Log file opened on Thu Nov 27 15:32:35 2014 Host: nid00068 pid: 6245 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.5 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_128_FMA FFT library: commercial-fftw-3.3-fma-sse2-avx Large file support: enabled RDTSCP usage: enabled Built on: Mon Mar 24 11:11:42 CET 2014 Built by: aoltu@hexagon-2 [CMAKE] Build OS/arch: Linux 2.6.32.59-0.7.1_1.0402.7200-cray_gem_s x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: 6-Core AMD Opteron(tm) Processor 23 (D0) Build CPU family: 16 Model: 8 Stepping: 0 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a C compiler: /opt/cray/xt-asyncpe/5.25/bin/cc GNU /opt/cray/xt-asyncpe/5.25/bin/cc: INFO: Compiling with CRAYPE_COMPILE_TARGET=native. C compiler flags: -mxop -mfma4 -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unused-parameter -Wno-array-bounds -Wno-maybe-uninitialized -Wno-strict-overflow -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG :-) G R O M A C S (-: GROup of MAchos and Cynical Suckers :-) VERSION 4.6.5 (-: Contributions from Mark Abraham, Emile Apol, Rossen Apostolov, Herman J.C. Berendsen, Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Christoph Junghans, Peter Kasson, Carsten Kutzner, Per Larsson, Pieter Meulenhoff, Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, Michael Shirts, Alfons Sijbers, Peter Tieleman, Berk Hess, David van der Spoel, and Erik Lindahl. Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2012,2013, The GROMACS development team at Uppsala University & The Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. :-) mdrun_mpi (-: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md nsteps = 250000000 init-step = 0 cutoff-scheme = Group ns_type = Grid nstlist = 5 ndelta = 2 nstcomm = 100 comm-mode = Linear nstlog = 500 nstxout = 0 nstvout = 0 nstfout = 0 nstcalcenergy = 100 nstenergy = 500 nstxtcout = 5000 init-t = 0 delta-t = 0.02 xtcprec = 1000 fourierspacing = 0.12 nkx = 56 nky = 56 nkz = 104 pme-order = 4 ewald-rtol = 1e-05 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = V-rescale bPrintNHChains = FALSE nsttcouple = 5 epc = Parrinello-Rahman epctype = Semiisotropic nstpcouple = 5 tau-p = 12 ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} compress (3x3): compress[ 0]={ 3.00000e-04, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 3.00000e-04, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 3.00000e-04} refcoord-scaling = All posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 verlet-buffer-drift = 0.005 rlist = 1.2 rlistlong = 1.2 nstcalclr = 0 rtpi = 0.05 coulombtype = PME coulomb-modifier = None rcoulomb-switch = 0 rcoulomb = 1.2 vdwtype = Shift vdw-modifier = None rvdw-switch = 0.9 rvdw = 1.2 epsilon-r = 2.5 epsilon-rf = inf tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 10 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 185.978 4593.45 20367.6 ref-t: 300 300 300 tau-t: 1 1 1 anneal: No No No ann-npoints: 0 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 0 0 0 energygrp-flags[ 1]: 0 0 0 0 energygrp-flags[ 2]: 0 0 0 0 energygrp-flags[ 3]: 0 0 0 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Initializing Domain Decomposition on 32 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 849 850 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 843 849 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Guess for relative PME load: 0.60 Using 0 separate PME nodes, as guessed by mdrun Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Optimizing the DD grid for 32 cells with a minimum initial size of 1.500 nm The maximum allowed number of cells is: X 4 Y 4 Z 8 Domain decomposition grid 4 x 2 x 4, separate PME nodes 0 PME domain decomposition: 4 x 8 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(TM) Processor 6276 Family: 21 Model: 1 Stepping: 2 Features: aes apic avx clfsh cmov cx8 cx16 fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop Acceleration most likely to fit this hardware: AVX_128_FMA Acceleration selected at GROMACS compile time: AVX_128_FMA Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Removing pbc first time Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 6113 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 247 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2373 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 144 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 1.60 nm Y 3.19 nm Z 3.11 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.597 nm atoms separated by up to 5 constraints (-rcon) 1.597 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.75 Y 0.38 Z 0.39 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 3D domain decomposition grid 4 x 2 x 4, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 10421 Atoms There are: 144 VSites Charge group distribution at step 0: 131 163 156 142 132 160 156 137 135 161 148 144 148 159 155 138 138 158 146 139 137 157 171 139 142 154 161 131 140 168 156 143 Grid: 4 x 5 x 5 cells Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 1.84e-04 Initial temperature: 302.933 K Started mdrun on node 0 Thu Nov 27 15:32:35 2014 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08491e+03 1.24171e+04 5.03260e+01 6.38140e+01 -9.14875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48172e+04 -1.53199e+04 -1.26008e+05 3.16532e+04 -9.43552e+04 Temperature Pressure (bar) Constr. rmsd 3.02779e+02 -6.99935e+01 2.00580e-04 DD step 4 load imb.: force 19.1% DD step 499 load imb.: force 20.7% Step Time Lambda 500 10.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85462e+03 1.24333e+04 4.66883e+01 5.24298e+01 -9.08474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52298e+04 -1.53071e+04 -1.25997e+05 3.15486e+04 -9.44488e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 -1.24840e+02 1.94463e-04 DD step 999 load imb.: force 18.6% Step Time Lambda 1000 20.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92832e+03 1.22493e+04 3.81583e+01 8.95907e+01 -9.11951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50085e+04 -1.51465e+04 -1.26045e+05 3.11884e+04 -9.48562e+04 Temperature Pressure (bar) Constr. rmsd 2.98333e+02 -6.29127e+01 1.95580e-04 DD step 1499 load imb.: force 19.7% Step Time Lambda 1500 30.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96896e+03 1.24205e+04 4.50997e+01 5.37163e+01 -9.07806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54849e+04 -1.54490e+04 -1.26226e+05 3.16963e+04 -9.45299e+04 Temperature Pressure (bar) Constr. rmsd 3.03190e+02 5.09286e+01 1.93075e-04 DD step 1999 load imb.: force 21.6% Step Time Lambda 2000 40.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10165e+03 1.22164e+04 3.22849e+01 6.46557e+01 -9.07893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48211e+04 -1.51950e+04 -1.25390e+05 3.14251e+04 -9.39654e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 6.03041e+01 1.89892e-04 DD step 2499 load imb.: force 16.0% Step Time Lambda 2500 50.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07056e+03 1.23714e+04 3.71099e+01 6.42286e+01 -9.06240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49224e+04 -1.52963e+04 -1.25299e+05 3.12763e+04 -9.40231e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 -4.00622e+01 1.94478e-04 DD step 2999 load imb.: force 19.5% Step Time Lambda 3000 60.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96042e+03 1.22418e+04 3.95438e+01 4.95725e+01 -9.07312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52044e+04 -1.51784e+04 -1.25823e+05 3.18031e+04 -9.40195e+04 Temperature Pressure (bar) Constr. rmsd 3.04212e+02 -6.63971e+01 2.03627e-04 DD step 3499 load imb.: force 17.2% Step Time Lambda 3500 70.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82399e+03 1.22945e+04 3.04773e+01 4.31362e+01 -9.14167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48062e+04 -1.50835e+04 -1.26114e+05 3.10988e+04 -9.50155e+04 Temperature Pressure (bar) Constr. rmsd 2.97475e+02 1.39336e+01 1.92437e-04 DD step 3999 load imb.: force 17.1% Step Time Lambda 4000 80.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02752e+03 1.20979e+04 3.87850e+01 5.09390e+01 -9.10460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43000e+04 -1.52151e+04 -1.25346e+05 3.10546e+04 -9.42913e+04 Temperature Pressure (bar) Constr. rmsd 2.97052e+02 2.49941e+01 1.92142e-04 DD step 4499 load imb.: force 16.6% Step Time Lambda 4500 90.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08740e+03 1.22763e+04 2.41219e+01 6.59926e+01 -9.11364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47464e+04 -1.54374e+04 -1.25866e+05 3.14667e+04 -9.43996e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 -6.00480e+01 1.90751e-04 DD step 4999 load imb.: force 17.3% Step Time Lambda 5000 100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14683e+03 1.23484e+04 2.26026e+01 6.91198e+01 -9.08402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50990e+04 -1.52622e+04 -1.25614e+05 3.11113e+04 -9.45032e+04 Temperature Pressure (bar) Constr. rmsd 2.97595e+02 5.99430e+01 1.89111e-04 DD step 5499 load imb.: force 17.4% Step Time Lambda 5500 110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11534e+03 1.21223e+04 5.04252e+01 5.49842e+01 -9.13464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46507e+04 -1.50915e+04 -1.25746e+05 3.14305e+04 -9.43152e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 1.57968e+02 1.94010e-04 DD step 5999 load imb.: force 20.3% Step Time Lambda 6000 120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16937e+03 1.22913e+04 3.04321e+01 5.96059e+01 -9.07099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52086e+04 -1.53209e+04 -1.25689e+05 3.11183e+04 -9.45702e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 -5.18878e+01 2.00963e-04 DD step 6499 load imb.: force 20.0% Step Time Lambda 6500 130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14513e+03 1.23507e+04 2.96598e+01 7.62999e+01 -9.09897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46126e+04 -1.53527e+04 -1.25353e+05 3.17734e+04 -9.35797e+04 Temperature Pressure (bar) Constr. rmsd 3.03928e+02 -2.30390e+01 1.89781e-04 DD step 6999 load imb.: force 18.6% Step Time Lambda 7000 140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17761e+03 1.23704e+04 4.23888e+01 6.42792e+01 -9.07601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49545e+04 -1.54555e+04 -1.25515e+05 3.11256e+04 -9.43899e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 7.78024e+00 2.00693e-04 DD step 7499 load imb.: force 20.6% Step Time Lambda 7500 150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05867e+03 1.23441e+04 5.70584e+01 5.64554e+01 -9.07992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46806e+04 -1.52196e+04 -1.25183e+05 3.14221e+04 -9.37609e+04 Temperature Pressure (bar) Constr. rmsd 3.00568e+02 -1.23073e+02 1.96854e-04 DD step 7999 load imb.: force 18.7% Step Time Lambda 8000 160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85693e+03 1.24075e+04 4.37725e+01 8.56019e+01 -9.10571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50818e+04 -1.53636e+04 -1.26109e+05 3.14865e+04 -9.46222e+04 Temperature Pressure (bar) Constr. rmsd 3.01184e+02 -3.81542e+01 2.05773e-04 DD step 8499 load imb.: force 15.7% Step Time Lambda 8500 170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05447e+03 1.23431e+04 3.36434e+01 5.79456e+01 -9.09462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49557e+04 -1.53093e+04 -1.25722e+05 3.14275e+04 -9.42946e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 4.10714e+00 1.96074e-04 DD step 8999 load imb.: force 20.6% Step Time Lambda 9000 180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97973e+03 1.21136e+04 1.38461e+01 5.05004e+01 -9.10721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44308e+04 -1.51465e+04 -1.25492e+05 3.16429e+04 -9.38488e+04 Temperature Pressure (bar) Constr. rmsd 3.02680e+02 -4.53616e+01 1.98233e-04 DD step 9499 load imb.: force 18.6% Step Time Lambda 9500 190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95164e+03 1.22633e+04 2.75187e+01 7.78506e+01 -9.10974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43719e+04 -1.51353e+04 -1.25284e+05 3.15544e+04 -9.37298e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 -1.66545e+02 2.10392e-04 DD step 9999 load imb.: force 18.7% Step Time Lambda 10000 200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17091e+03 1.22565e+04 3.71246e+01 6.60117e+01 -9.13791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49743e+04 -1.51775e+04 -1.26000e+05 3.13107e+04 -9.46895e+04 Temperature Pressure (bar) Constr. rmsd 2.99502e+02 -2.79397e+01 1.86277e-04 DD step 10499 load imb.: force 17.2% Step Time Lambda 10500 210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00152e+03 1.21469e+04 5.67950e+01 7.24369e+01 -9.09446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50962e+04 -1.51598e+04 -1.25923e+05 3.15076e+04 -9.44153e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 7.08269e+01 2.13150e-04 DD step 10999 load imb.: force 18.9% Step Time Lambda 11000 220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05364e+03 1.23579e+04 2.94152e+01 7.64078e+01 -9.10716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46401e+04 -1.52728e+04 -1.25467e+05 3.12659e+04 -9.42011e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 5.47134e+01 2.02071e-04 DD step 11499 load imb.: force 18.1% Step Time Lambda 11500 230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13644e+03 1.24452e+04 3.64029e+01 6.44505e+01 -9.09768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53232e+04 -1.52990e+04 -1.25916e+05 3.16202e+04 -9.42962e+04 Temperature Pressure (bar) Constr. rmsd 3.02463e+02 -3.67791e+01 1.92949e-04 DD step 11999 load imb.: force 20.0% Step Time Lambda 12000 240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04547e+03 1.21550e+04 2.53189e+01 7.14269e+01 -9.11092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45458e+04 -1.51724e+04 -1.25530e+05 3.12024e+04 -9.43278e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 -1.26824e+02 1.94965e-04 DD step 12499 load imb.: force 16.5% Step Time Lambda 12500 250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12319e+03 1.21225e+04 3.41864e+01 5.96464e+01 -9.14385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49445e+04 -1.50725e+04 -1.26116e+05 3.13273e+04 -9.47887e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 -2.83280e+01 1.91994e-04 DD step 12999 load imb.: force 17.9% Step Time Lambda 13000 260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13698e+03 1.22098e+04 2.50770e+01 5.48352e+01 -9.11522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52109e+04 -1.52038e+04 -1.26140e+05 3.12849e+04 -9.48552e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 9.84896e+01 1.92164e-04 DD step 13499 load imb.: force 20.9% Step Time Lambda 13500 270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16450e+03 1.21799e+04 3.45272e+01 5.69803e+01 -9.12678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44683e+04 -1.51364e+04 -1.25437e+05 3.10449e+04 -9.43916e+04 Temperature Pressure (bar) Constr. rmsd 2.96960e+02 2.43468e+01 2.10635e-04 DD step 13999 load imb.: force 19.5% Step Time Lambda 14000 280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07701e+03 1.20544e+04 3.43776e+01 6.84117e+01 -9.08568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46603e+04 -1.52263e+04 -1.25509e+05 3.13983e+04 -9.41110e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 1.24874e+01 1.79178e-04 DD step 14499 load imb.: force 18.9% Step Time Lambda 14500 290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23904e+03 1.19351e+04 3.52534e+01 7.42395e+01 -9.12587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41725e+04 -1.51430e+04 -1.25291e+05 3.14538e+04 -9.38367e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 1.30782e+02 2.00249e-04 DD step 14999 load imb.: force 18.7% Step Time Lambda 15000 300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88923e+03 1.21681e+04 3.98249e+01 8.54171e+01 -9.14431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48150e+04 -1.52023e+04 -1.26278e+05 3.12947e+04 -9.49830e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 1.09013e+02 2.02917e-04 DD step 15499 load imb.: force 19.2% Step Time Lambda 15500 310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92579e+03 1.20628e+04 5.26402e+01 5.81524e+01 -9.09444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47041e+04 -1.51128e+04 -1.25662e+05 3.16810e+04 -9.39808e+04 Temperature Pressure (bar) Constr. rmsd 3.03044e+02 2.54334e+01 2.00775e-04 DD step 15999 load imb.: force 18.2% Step Time Lambda 16000 320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13301e+03 1.20860e+04 4.49958e+01 7.62022e+01 -9.18171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41430e+04 -1.51564e+04 -1.25776e+05 3.06352e+04 -9.51411e+04 Temperature Pressure (bar) Constr. rmsd 2.93040e+02 -1.11618e+02 1.92727e-04 DD step 16499 load imb.: force 18.7% Step Time Lambda 16500 330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05223e+03 1.24159e+04 4.35700e+01 6.90412e+01 -9.05053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52808e+04 -1.53745e+04 -1.25580e+05 3.10048e+04 -9.45750e+04 Temperature Pressure (bar) Constr. rmsd 2.96576e+02 5.72669e+01 2.02307e-04 DD step 16999 load imb.: force 19.4% Step Time Lambda 17000 340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93452e+03 1.22002e+04 6.67873e+01 4.01557e+01 -9.07545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42390e+04 -1.52019e+04 -1.24954e+05 3.09704e+04 -9.39832e+04 Temperature Pressure (bar) Constr. rmsd 2.96247e+02 -4.40015e+01 2.08480e-04 DD step 17499 load imb.: force 18.9% Step Time Lambda 17500 350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91279e+03 1.21979e+04 2.40015e+01 4.82116e+01 -9.03379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54349e+04 -1.51863e+04 -1.25776e+05 3.10229e+04 -9.47532e+04 Temperature Pressure (bar) Constr. rmsd 2.96749e+02 -1.57784e+01 1.88348e-04 DD step 17999 load imb.: force 20.8% Step Time Lambda 18000 360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07998e+03 1.23426e+04 3.80875e+01 7.26898e+01 -9.11561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45969e+04 -1.52240e+04 -1.25444e+05 3.16939e+04 -9.37498e+04 Temperature Pressure (bar) Constr. rmsd 3.03167e+02 5.89747e+01 2.00325e-04 DD step 18499 load imb.: force 19.6% Step Time Lambda 18500 370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07630e+03 1.21937e+04 5.61778e+01 7.08822e+01 -9.04741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49745e+04 -1.52839e+04 -1.25335e+05 3.14942e+04 -9.38412e+04 Temperature Pressure (bar) Constr. rmsd 3.01257e+02 7.06189e+01 1.97845e-04 DD step 18999 load imb.: force 19.0% Step Time Lambda 19000 380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97362e+03 1.21639e+04 3.46546e+01 6.18651e+01 -9.07980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47458e+04 -1.52714e+04 -1.25581e+05 3.13193e+04 -9.42619e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 7.19307e+00 1.99024e-04 DD step 19499 load imb.: force 18.7% Step Time Lambda 19500 390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12355e+03 1.23607e+04 3.65755e+01 6.74443e+01 -9.13977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46622e+04 -1.52683e+04 -1.25740e+05 3.09700e+04 -9.47699e+04 Temperature Pressure (bar) Constr. rmsd 2.96243e+02 -7.44902e+01 1.94070e-04 DD step 19999 load imb.: force 17.0% Step Time Lambda 20000 400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21400e+03 1.22265e+04 4.05062e+01 5.98898e+01 -9.12241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47432e+04 -1.53039e+04 -1.25730e+05 3.20189e+04 -9.37114e+04 Temperature Pressure (bar) Constr. rmsd 3.06276e+02 -1.57297e+01 1.89107e-04 DD step 20499 load imb.: force 18.8% Step Time Lambda 20500 410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12678e+03 1.23010e+04 3.95748e+01 8.31995e+01 -9.09587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53766e+04 -1.53473e+04 -1.26132e+05 3.11411e+04 -9.49910e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 1.63587e+01 1.97787e-04 DD step 20999 load imb.: force 17.2% Step Time Lambda 21000 420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05645e+03 1.22298e+04 2.92202e+01 5.42797e+01 -9.16760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46150e+04 -1.52918e+04 -1.26213e+05 3.13152e+04 -9.48978e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 3.65370e+01 1.83614e-04 DD step 21499 load imb.: force 19.8% Step Time Lambda 21500 430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99139e+03 1.22936e+04 3.13284e+01 5.66122e+01 -9.06846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50652e+04 -1.51316e+04 -1.25508e+05 3.17409e+04 -9.37675e+04 Temperature Pressure (bar) Constr. rmsd 3.03617e+02 2.89275e+01 2.03178e-04 DD step 21999 load imb.: force 20.1% Step Time Lambda 22000 440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12529e+03 1.21214e+04 4.05798e+01 6.57025e+01 -9.16454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44770e+04 -1.51037e+04 -1.25873e+05 3.10040e+04 -9.48692e+04 Temperature Pressure (bar) Constr. rmsd 2.96568e+02 1.30981e+01 2.03937e-04 DD step 22499 load imb.: force 18.9% Step Time Lambda 22500 450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03011e+03 1.21834e+04 4.07479e+01 5.35814e+01 -9.07039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42539e+04 -1.53111e+04 -1.24961e+05 3.13774e+04 -9.35837e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 -1.09611e+01 1.93362e-04 DD step 22999 load imb.: force 19.9% Step Time Lambda 23000 460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05983e+03 1.24054e+04 4.92759e+01 6.86377e+01 -9.12493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50989e+04 -1.53774e+04 -1.26143e+05 3.18620e+04 -9.42805e+04 Temperature Pressure (bar) Constr. rmsd 3.04775e+02 5.05900e+01 1.99031e-04 DD step 23499 load imb.: force 17.8% Step Time Lambda 23500 470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90891e+03 1.21760e+04 5.08818e+01 7.00430e+01 -9.11034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49566e+04 -1.50994e+04 -1.25954e+05 3.13907e+04 -9.45628e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 9.64097e+01 1.88754e-04 DD step 23999 load imb.: force 18.2% Step Time Lambda 24000 480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07939e+03 1.23033e+04 3.66889e+01 4.12841e+01 -9.10008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52428e+04 -1.52717e+04 -1.26055e+05 3.13054e+04 -9.47492e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 5.55219e+01 2.05818e-04 DD step 24499 load imb.: force 19.7% Step Time Lambda 24500 490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83252e+03 1.21873e+04 2.73621e+01 6.30549e+01 -9.10855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49332e+04 -1.50795e+04 -1.25988e+05 3.15084e+04 -9.44796e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 3.60735e+00 2.02850e-04 DD step 24999 load imb.: force 18.8% Step Time Lambda 25000 500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20128e+03 1.23380e+04 3.69852e+01 5.64374e+01 -9.10035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42990e+04 -1.53605e+04 -1.25030e+05 3.10552e+04 -9.39751e+04 Temperature Pressure (bar) Constr. rmsd 2.97058e+02 -1.07480e+02 1.92052e-04 DD step 25499 load imb.: force 18.4% Step Time Lambda 25500 510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98992e+03 1.23289e+04 2.87778e+01 6.52606e+01 -9.05825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51808e+04 -1.53388e+04 -1.25689e+05 3.12182e+04 -9.44710e+04 Temperature Pressure (bar) Constr. rmsd 2.98617e+02 1.43574e+01 1.93959e-04 DD step 25999 load imb.: force 17.7% Step Time Lambda 26000 520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11110e+03 1.22197e+04 2.80579e+01 6.47496e+01 -9.10173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42286e+04 -1.51715e+04 -1.24994e+05 3.07794e+04 -9.42143e+04 Temperature Pressure (bar) Constr. rmsd 2.94420e+02 -1.87316e+01 1.89780e-04 DD step 26499 load imb.: force 17.5% Step Time Lambda 26500 530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23258e+03 1.24041e+04 4.08910e+01 7.40739e+01 -9.09223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51985e+04 -1.52938e+04 -1.25663e+05 3.13309e+04 -9.43321e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 2.19082e+01 1.98358e-04 DD step 26999 load imb.: force 18.2% Step Time Lambda 27000 540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04707e+03 1.20143e+04 3.35926e+01 5.56228e+01 -9.09036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43690e+04 -1.50938e+04 -1.25216e+05 3.14788e+04 -9.37370e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 -1.05789e+00 2.08518e-04 DD step 27499 load imb.: force 17.9% Step Time Lambda 27500 550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16614e+03 1.23286e+04 4.01576e+01 7.45158e+01 -9.19383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40993e+04 -1.53164e+04 -1.25745e+05 3.11648e+04 -9.45798e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 -3.63842e+01 2.01421e-04 DD step 27999 load imb.: force 18.9% Step Time Lambda 28000 560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89097e+03 1.23491e+04 2.38185e+01 9.30548e+01 -9.10097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55740e+04 -1.53066e+04 -1.26533e+05 3.16765e+04 -9.48569e+04 Temperature Pressure (bar) Constr. rmsd 3.03001e+02 -2.68174e+01 1.96926e-04 DD step 28499 load imb.: force 22.1% Step Time Lambda 28500 570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05530e+03 1.21764e+04 3.21619e+01 6.84297e+01 -9.13128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49979e+04 -1.52264e+04 -1.26205e+05 3.12674e+04 -9.49374e+04 Temperature Pressure (bar) Constr. rmsd 2.99088e+02 2.28070e+01 2.10338e-04 DD step 28999 load imb.: force 17.4% Step Time Lambda 29000 580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09606e+03 1.22174e+04 3.32237e+01 6.30508e+01 -9.08721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44497e+04 -1.51427e+04 -1.25055e+05 3.10514e+04 -9.40033e+04 Temperature Pressure (bar) Constr. rmsd 2.97022e+02 -1.62306e-01 1.99446e-04 DD step 29499 load imb.: force 18.7% Step Time Lambda 29500 590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91127e+03 1.24925e+04 4.42838e+01 5.60958e+01 -9.12308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52658e+04 -1.52646e+04 -1.26257e+05 3.19572e+04 -9.43000e+04 Temperature Pressure (bar) Constr. rmsd 3.05686e+02 6.48243e+01 1.99815e-04 DD step 29999 load imb.: force 17.0% Step Time Lambda 30000 600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22667e+03 1.20980e+04 3.72963e+01 5.62281e+01 -9.12045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47812e+04 -1.52519e+04 -1.25819e+05 3.12130e+04 -9.46064e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 -5.16212e+01 1.95118e-04 DD step 30499 load imb.: force 17.9% Step Time Lambda 30500 610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91732e+03 1.20497e+04 4.54077e+01 4.69034e+01 -9.10504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46750e+04 -1.51484e+04 -1.25814e+05 3.10650e+04 -9.47495e+04 Temperature Pressure (bar) Constr. rmsd 2.97152e+02 -4.40567e+01 1.87151e-04 DD step 30999 load imb.: force 19.0% Step Time Lambda 31000 620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03511e+03 1.22785e+04 4.19401e+01 6.24951e+01 -9.13675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46952e+04 -1.52479e+04 -1.25893e+05 3.11104e+04 -9.47822e+04 Temperature Pressure (bar) Constr. rmsd 2.97586e+02 -4.35656e+01 1.98536e-04 DD step 31499 load imb.: force 21.0% Step Time Lambda 31500 630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03721e+03 1.21541e+04 4.47674e+01 5.74232e+01 -9.13229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46556e+04 -1.51050e+04 -1.25790e+05 3.11931e+04 -9.45969e+04 Temperature Pressure (bar) Constr. rmsd 2.98377e+02 -9.54392e+01 2.04797e-04 DD step 31999 load imb.: force 18.3% Step Time Lambda 32000 640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93514e+03 1.22596e+04 2.92677e+01 7.19293e+01 -9.10804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52092e+04 -1.52253e+04 -1.26219e+05 3.17411e+04 -9.44778e+04 Temperature Pressure (bar) Constr. rmsd 3.03620e+02 2.51732e+00 2.00788e-04 DD step 32499 load imb.: force 23.6% Step Time Lambda 32500 650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91407e+03 1.22213e+04 3.87954e+01 5.35622e+01 -9.05553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50363e+04 -1.51126e+04 -1.25476e+05 3.21241e+04 -9.33523e+04 Temperature Pressure (bar) Constr. rmsd 3.07283e+02 3.37792e+01 1.92098e-04 DD step 32999 load imb.: force 21.6% Step Time Lambda 33000 660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91990e+03 1.20915e+04 3.70098e+01 4.72262e+01 -9.12715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45742e+04 -1.50611e+04 -1.25811e+05 3.13536e+04 -9.44575e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 -8.57985e+01 2.00774e-04 DD step 33499 load imb.: force 16.9% Step Time Lambda 33500 670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07206e+03 1.21579e+04 3.56671e+01 7.27216e+01 -9.07923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54634e+04 -1.52161e+04 -1.26133e+05 3.09723e+04 -9.51612e+04 Temperature Pressure (bar) Constr. rmsd 2.96265e+02 6.04361e+01 2.01423e-04 DD step 33999 load imb.: force 19.4% Step Time Lambda 34000 680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15437e+03 1.22898e+04 4.27773e+01 6.38404e+01 -9.14118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48478e+04 -1.53094e+04 -1.26018e+05 3.11987e+04 -9.48195e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 -3.00811e+01 1.87859e-04 DD step 34499 load imb.: force 20.4% Step Time Lambda 34500 690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02750e+03 1.22230e+04 3.69766e+01 6.90577e+01 -9.07657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48755e+04 -1.52014e+04 -1.25486e+05 3.12041e+04 -9.42819e+04 Temperature Pressure (bar) Constr. rmsd 2.98482e+02 -3.48728e+01 1.93695e-04 DD step 34999 load imb.: force 17.2% Step Time Lambda 35000 700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03605e+03 1.23904e+04 5.20686e+01 4.61846e+01 -9.11871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52321e+04 -1.52932e+04 -1.26188e+05 3.10372e+04 -9.51505e+04 Temperature Pressure (bar) Constr. rmsd 2.96886e+02 3.04485e+00 1.99864e-04 DD step 35499 load imb.: force 17.9% Step Time Lambda 35500 710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24183e+03 1.20874e+04 5.36622e+01 5.55814e+01 -9.09401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43895e+04 -1.52423e+04 -1.25134e+05 3.16573e+04 -9.34762e+04 Temperature Pressure (bar) Constr. rmsd 3.02818e+02 2.03342e+01 1.97351e-04 DD step 35999 load imb.: force 19.2% Step Time Lambda 36000 720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03928e+03 1.22886e+04 4.53990e+01 5.47470e+01 -9.15312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50516e+04 -1.52367e+04 -1.26391e+05 3.12418e+04 -9.51496e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 -4.21654e+01 1.95274e-04 DD step 36499 load imb.: force 18.7% Step Time Lambda 36500 730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10252e+03 1.21866e+04 3.42793e+01 4.51398e+01 -9.14751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47166e+04 -1.52679e+04 -1.26091e+05 3.09507e+04 -9.51404e+04 Temperature Pressure (bar) Constr. rmsd 2.96058e+02 7.61455e+00 2.00026e-04 DD step 36999 load imb.: force 17.3% Step Time Lambda 37000 740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96673e+03 1.21979e+04 5.16090e+01 5.61703e+01 -9.13261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49156e+04 -1.52024e+04 -1.26172e+05 3.15347e+04 -9.46370e+04 Temperature Pressure (bar) Constr. rmsd 3.01644e+02 2.38671e+01 2.03968e-04 DD step 37499 load imb.: force 18.1% Step Time Lambda 37500 750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89944e+03 1.21152e+04 3.82792e+01 7.74063e+01 -9.12307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46573e+04 -1.51502e+04 -1.25908e+05 3.09235e+04 -9.49843e+04 Temperature Pressure (bar) Constr. rmsd 2.95799e+02 7.96959e+01 1.91676e-04 DD step 37999 load imb.: force 15.5% Step Time Lambda 38000 760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01661e+03 1.23307e+04 4.13707e+01 4.99168e+01 -9.11113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45369e+04 -1.53542e+04 -1.25564e+05 3.08497e+04 -9.47141e+04 Temperature Pressure (bar) Constr. rmsd 2.95092e+02 -4.61389e+01 1.90122e-04 DD step 38499 load imb.: force 18.4% Step Time Lambda 38500 770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07963e+03 1.23673e+04 3.82245e+01 4.61887e+01 -9.03839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51301e+04 -1.52643e+04 -1.25247e+05 3.14323e+04 -9.38147e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 -1.20336e+01 2.02283e-04 DD step 38999 load imb.: force 18.8% Step Time Lambda 39000 780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12961e+03 1.24251e+04 4.16909e+01 6.57164e+01 -9.13033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49837e+04 -1.52763e+04 -1.25901e+05 3.14261e+04 -9.44750e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 2.47477e+01 2.03558e-04 DD step 39499 load imb.: force 19.2% Step Time Lambda 39500 790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12049e+03 1.21664e+04 3.08837e+01 5.61692e+01 -9.08434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42538e+04 -1.52077e+04 -1.24931e+05 3.11352e+04 -9.37958e+04 Temperature Pressure (bar) Constr. rmsd 2.97823e+02 -7.08634e+01 1.91521e-04 DD step 39999 load imb.: force 18.7% Step Time Lambda 40000 800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96564e+03 1.21890e+04 5.25536e+01 8.11385e+01 -9.09645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46890e+04 -1.52436e+04 -1.25609e+05 3.17651e+04 -9.38436e+04 Temperature Pressure (bar) Constr. rmsd 3.03849e+02 2.62439e+01 2.04601e-04 DD step 40499 load imb.: force 18.2% Step Time Lambda 40500 810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78207e+03 1.22234e+04 3.44780e+01 5.52258e+01 -9.11701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44372e+04 -1.50806e+04 -1.25593e+05 3.12262e+04 -9.43665e+04 Temperature Pressure (bar) Constr. rmsd 2.98694e+02 -4.45763e+01 1.96280e-04 DD step 40999 load imb.: force 18.0% Step Time Lambda 41000 820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06090e+03 1.22030e+04 3.51166e+01 5.92243e+01 -9.12057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47499e+04 -1.53130e+04 -1.25910e+05 3.10883e+04 -9.48221e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 -7.75734e+00 1.92590e-04 DD step 41499 load imb.: force 19.6% Step Time Lambda 41500 830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84498e+03 1.23318e+04 4.07799e+01 6.45791e+01 -9.12218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49755e+04 -1.50536e+04 -1.25969e+05 3.15913e+04 -9.43775e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 1.05602e+02 1.99668e-04 DD step 41999 load imb.: force 17.3% Step Time Lambda 42000 840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12553e+03 1.20907e+04 3.03009e+01 4.17929e+01 -9.13229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47788e+04 -1.50929e+04 -1.25906e+05 3.11383e+04 -9.47679e+04 Temperature Pressure (bar) Constr. rmsd 2.97853e+02 3.37336e+01 1.97342e-04 DD step 42499 load imb.: force 19.2% Step Time Lambda 42500 850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21799e+03 1.22048e+04 3.88534e+01 6.36775e+01 -9.05682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41381e+04 -1.52841e+04 -1.24465e+05 3.10453e+04 -9.34197e+04 Temperature Pressure (bar) Constr. rmsd 2.96964e+02 -2.86932e+01 1.86952e-04 DD step 42999 load imb.: force 19.4% Step Time Lambda 43000 860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03376e+03 1.21255e+04 2.36060e+01 4.46207e+01 -9.18680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48371e+04 -1.51835e+04 -1.26661e+05 3.13700e+04 -9.52911e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 -2.32060e+01 1.98629e-04 DD step 43499 load imb.: force 18.0% Step Time Lambda 43500 870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96446e+03 1.23447e+04 2.18096e+01 5.79267e+01 -9.16429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46368e+04 -1.53180e+04 -1.26209e+05 3.11033e+04 -9.51056e+04 Temperature Pressure (bar) Constr. rmsd 2.97518e+02 -8.11027e+01 2.01028e-04 DD step 43999 load imb.: force 20.1% Step Time Lambda 44000 880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95195e+03 1.22530e+04 3.06317e+01 5.94193e+01 -9.14397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47069e+04 -1.51261e+04 -1.25978e+05 3.13890e+04 -9.45887e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 3.86927e+01 2.04125e-04 DD step 44499 load imb.: force 17.7% Step Time Lambda 44500 890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07250e+03 1.23426e+04 4.37769e+01 5.90282e+01 -9.07090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50946e+04 -1.53365e+04 -1.25622e+05 3.12006e+04 -9.44216e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 -5.02126e+01 1.87787e-04 DD step 44999 load imb.: force 18.9% Step Time Lambda 45000 900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06298e+03 1.20638e+04 2.70383e+01 7.48804e+01 -9.14640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44349e+04 -1.50521e+04 -1.25722e+05 3.11637e+04 -9.45585e+04 Temperature Pressure (bar) Constr. rmsd 2.98096e+02 -2.14095e+01 1.85915e-04 DD step 45499 load imb.: force 17.1% Step Time Lambda 45500 910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12378e+03 1.23376e+04 3.69920e+01 8.35845e+01 -9.07537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45623e+04 -1.54202e+04 -1.25154e+05 3.10880e+04 -9.40663e+04 Temperature Pressure (bar) Constr. rmsd 2.97372e+02 -4.06511e+00 1.96353e-04 DD step 45999 load imb.: force 19.7% Step Time Lambda 46000 920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13406e+03 1.23133e+04 4.39924e+01 5.57083e+01 -9.11811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41433e+04 -1.52050e+04 -1.24982e+05 3.11583e+04 -9.38240e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 -4.22702e+01 1.87782e-04 DD step 46499 load imb.: force 19.4% Step Time Lambda 46500 930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07038e+03 1.23684e+04 3.14671e+01 5.31573e+01 -9.11952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51892e+04 -1.52954e+04 -1.26156e+05 3.13524e+04 -9.48040e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 -5.10684e+01 1.94863e-04 DD step 46999 load imb.: force 20.8% Step Time Lambda 47000 940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97257e+03 1.22576e+04 3.78194e+01 5.52017e+01 -9.14525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48050e+04 -1.52271e+04 -1.26161e+05 3.15390e+04 -9.46224e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 2.48176e+01 1.90991e-04 DD step 47499 load imb.: force 21.2% Step Time Lambda 47500 950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98242e+03 1.24087e+04 3.74514e+01 4.68606e+01 -9.09992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53794e+04 -1.53212e+04 -1.26224e+05 3.11055e+04 -9.51189e+04 Temperature Pressure (bar) Constr. rmsd 2.97540e+02 3.91910e+01 1.91937e-04 DD step 47999 load imb.: force 17.3% Step Time Lambda 48000 960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97074e+03 1.22889e+04 3.98211e+01 7.07561e+01 -9.15131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50399e+04 -1.52978e+04 -1.26481e+05 3.05970e+04 -9.58835e+04 Temperature Pressure (bar) Constr. rmsd 2.92675e+02 1.01540e+02 1.96655e-04 DD step 48499 load imb.: force 17.5% Step Time Lambda 48500 970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91042e+03 1.20915e+04 3.65850e+01 5.34368e+01 -9.09884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45195e+04 -1.51496e+04 -1.25566e+05 3.08887e+04 -9.46769e+04 Temperature Pressure (bar) Constr. rmsd 2.95465e+02 4.42395e+01 2.00340e-04 DD step 48999 load imb.: force 21.4% Step Time Lambda 49000 980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11033e+03 1.24017e+04 3.78901e+01 4.04159e+01 -9.09928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51698e+04 -1.53673e+04 -1.25940e+05 3.17288e+04 -9.42108e+04 Temperature Pressure (bar) Constr. rmsd 3.03502e+02 8.84029e+01 2.03279e-04 DD step 49499 load imb.: force 18.8% Step Time Lambda 49500 990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26583e+03 1.23408e+04 1.54564e+01 5.73473e+01 -9.10222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53366e+04 -1.53679e+04 -1.26047e+05 3.14861e+04 -9.45612e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 -1.34640e+02 1.97386e-04 DD step 49999 load imb.: force 18.2% Step Time Lambda 50000 1000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14695e+03 1.22622e+04 3.92922e+01 3.88615e+01 -9.19705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50028e+04 -1.53281e+04 -1.26814e+05 3.14395e+04 -9.53745e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 -1.12913e+01 1.91274e-04 DD step 50499 load imb.: force 18.5% Step Time Lambda 50500 1010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90619e+03 1.23331e+04 2.97733e+01 5.40640e+01 -9.13538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45170e+04 -1.52327e+04 -1.25780e+05 3.12527e+04 -9.45276e+04 Temperature Pressure (bar) Constr. rmsd 2.98948e+02 -6.40350e+01 1.94629e-04 DD step 50999 load imb.: force 17.8% Step Time Lambda 51000 1020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14138e+03 1.19978e+04 3.95657e+01 5.45313e+01 -9.13715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46339e+04 -1.52176e+04 -1.25990e+05 3.10304e+04 -9.49594e+04 Temperature Pressure (bar) Constr. rmsd 2.96820e+02 5.67713e+01 1.97542e-04 DD step 51499 load imb.: force 18.7% Step Time Lambda 51500 1030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03277e+03 1.23371e+04 4.92992e+01 6.41682e+01 -9.08881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48896e+04 -1.52301e+04 -1.25524e+05 3.13162e+04 -9.42082e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 5.29852e+00 1.93316e-04 DD step 51999 load imb.: force 18.6% Step Time Lambda 52000 1040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01730e+03 1.22724e+04 3.68054e+01 6.84856e+01 -9.13375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49603e+04 -1.52170e+04 -1.26120e+05 3.14040e+04 -9.47158e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 -2.06484e+01 1.96964e-04 DD step 52499 load imb.: force 20.2% Step Time Lambda 52500 1050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95902e+03 1.22389e+04 4.61110e+01 5.23801e+01 -9.12050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46207e+04 -1.52093e+04 -1.25739e+05 3.14896e+04 -9.42490e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 -6.72728e+01 1.98146e-04 DD step 52999 load imb.: force 18.5% Step Time Lambda 53000 1060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93370e+03 1.20623e+04 2.88805e+01 5.35288e+01 -9.13204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50196e+04 -1.51547e+04 -1.26416e+05 3.11164e+04 -9.52999e+04 Temperature Pressure (bar) Constr. rmsd 2.97643e+02 -2.56084e+00 1.93554e-04 DD step 53499 load imb.: force 18.0% Step Time Lambda 53500 1070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17143e+03 1.21410e+04 3.19302e+01 5.60987e+01 -9.13562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52205e+04 -1.52683e+04 -1.26445e+05 3.17455e+04 -9.46990e+04 Temperature Pressure (bar) Constr. rmsd 3.03661e+02 2.80395e+01 2.02380e-04 DD step 53999 load imb.: force 17.6% Step Time Lambda 54000 1080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01555e+03 1.22660e+04 4.80089e+01 7.07827e+01 -9.13521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47398e+04 -1.52148e+04 -1.25906e+05 3.07168e+04 -9.51896e+04 Temperature Pressure (bar) Constr. rmsd 2.93821e+02 7.86196e+01 1.88892e-04 DD step 54499 load imb.: force 17.3% Step Time Lambda 54500 1090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06661e+03 1.21501e+04 3.64293e+01 4.44352e+01 -9.08997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50436e+04 -1.52463e+04 -1.25892e+05 3.13234e+04 -9.45686e+04 Temperature Pressure (bar) Constr. rmsd 2.99624e+02 2.73296e+00 2.01523e-04 DD step 54999 load imb.: force 16.7% Step Time Lambda 55000 1100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98830e+03 1.21159e+04 4.25570e+01 5.85828e+01 -9.15912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40917e+04 -1.51805e+04 -1.25658e+05 3.18121e+04 -9.38459e+04 Temperature Pressure (bar) Constr. rmsd 3.04299e+02 -1.14111e+02 1.90670e-04 DD step 55499 load imb.: force 18.0% Step Time Lambda 55500 1110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01068e+03 1.22319e+04 3.30071e+01 6.90336e+01 -9.13587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46121e+04 -1.52395e+04 -1.25866e+05 3.12094e+04 -9.46563e+04 Temperature Pressure (bar) Constr. rmsd 2.98533e+02 4.55732e+01 1.83138e-04 DD step 55999 load imb.: force 17.4% Step Time Lambda 56000 1120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03686e+03 1.23413e+04 3.63721e+01 7.26654e+01 -9.06761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47630e+04 -1.52342e+04 -1.25186e+05 3.14583e+04 -9.37278e+04 Temperature Pressure (bar) Constr. rmsd 3.00914e+02 3.68834e+01 1.83624e-04 DD step 56499 load imb.: force 19.5% Step Time Lambda 56500 1130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05135e+03 1.23100e+04 5.57011e+01 4.79316e+01 -9.13279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48615e+04 -1.52446e+04 -1.25969e+05 3.13874e+04 -9.45816e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 5.89439e+01 1.95033e-04 DD step 56999 load imb.: force 21.9% Step Time Lambda 57000 1140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82458e+03 1.22447e+04 3.08757e+01 4.01895e+01 -9.06656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47633e+04 -1.52160e+04 -1.25505e+05 3.10851e+04 -9.44194e+04 Temperature Pressure (bar) Constr. rmsd 2.97344e+02 5.18673e+01 1.88759e-04 DD step 57499 load imb.: force 17.1% Step Time Lambda 57500 1150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05778e+03 1.23584e+04 2.88099e+01 4.43423e+01 -9.08265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54728e+04 -1.54543e+04 -1.26264e+05 3.13687e+04 -9.48956e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 5.55633e+01 2.01629e-04 DD step 57999 load imb.: force 19.9% Step Time Lambda 58000 1160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24976e+03 1.22664e+04 3.79759e+01 4.50786e+01 -9.11928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46659e+04 -1.52987e+04 -1.25558e+05 3.16648e+04 -9.38935e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 -1.00463e+01 1.98531e-04 DD step 58499 load imb.: force 18.1% Step Time Lambda 58500 1170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16285e+03 1.19684e+04 3.27558e+01 7.16137e+01 -9.19400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42992e+04 -1.52479e+04 -1.26251e+05 3.11655e+04 -9.50860e+04 Temperature Pressure (bar) Constr. rmsd 2.98113e+02 -6.90563e+01 1.88003e-04 DD step 58999 load imb.: force 18.4% Step Time Lambda 59000 1180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08784e+03 1.21277e+04 3.30924e+01 6.32680e+01 -9.12021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49196e+04 -1.51988e+04 -1.26009e+05 3.09810e+04 -9.50275e+04 Temperature Pressure (bar) Constr. rmsd 2.96349e+02 -2.57151e+01 1.90643e-04 DD step 59499 load imb.: force 21.2% Step Time Lambda 59500 1190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08754e+03 1.23908e+04 3.21947e+01 4.84534e+01 -9.18102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49682e+04 -1.53734e+04 -1.26593e+05 3.14527e+04 -9.51402e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 -3.99149e+01 1.92103e-04 DD step 59999 load imb.: force 18.6% Step Time Lambda 60000 1200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90758e+03 1.24225e+04 3.23833e+01 5.98411e+01 -9.14315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53975e+04 -1.52198e+04 -1.26626e+05 3.17289e+04 -9.48975e+04 Temperature Pressure (bar) Constr. rmsd 3.03502e+02 -2.43539e+01 1.95017e-04 DD step 60499 load imb.: force 20.2% Step Time Lambda 60500 1210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09684e+03 1.22734e+04 2.61826e+01 4.08692e+01 -9.13558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49536e+04 -1.53878e+04 -1.26260e+05 3.12914e+04 -9.49686e+04 Temperature Pressure (bar) Constr. rmsd 2.99317e+02 -5.21494e+00 1.97074e-04 DD step 60999 load imb.: force 20.1% Step Time Lambda 61000 1220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19063e+03 1.21570e+04 2.86775e+01 6.10253e+01 -9.15881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48511e+04 -1.52409e+04 -1.26243e+05 3.14274e+04 -9.48155e+04 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 5.22688e+01 1.90578e-04 DD step 61499 load imb.: force 18.3% Step Time Lambda 61500 1230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24695e+03 1.23115e+04 2.53605e+01 6.44162e+01 -9.16844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44749e+04 -1.53133e+04 -1.25824e+05 3.16616e+04 -9.41627e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 1.42214e+01 2.08286e-04 DD step 61999 load imb.: force 17.3% Step Time Lambda 62000 1240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99236e+03 1.23637e+04 2.23666e+01 7.49673e+01 -9.07018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50130e+04 -1.52540e+04 -1.25515e+05 3.15114e+04 -9.40040e+04 Temperature Pressure (bar) Constr. rmsd 3.01422e+02 1.12304e+02 1.99632e-04 DD step 62499 load imb.: force 19.4% Step Time Lambda 62500 1250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09940e+03 1.22845e+04 2.95564e+01 6.47973e+01 -9.07970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45554e+04 -1.50983e+04 -1.24972e+05 3.15440e+04 -9.34285e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 3.21501e+01 1.91899e-04 DD step 62999 load imb.: force 17.1% Step Time Lambda 63000 1260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94201e+03 1.22130e+04 3.02472e+01 4.18744e+01 -9.14128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48083e+04 -1.50848e+04 -1.26079e+05 3.16454e+04 -9.44334e+04 Temperature Pressure (bar) Constr. rmsd 3.02703e+02 9.10955e+01 2.04747e-04 DD step 63499 load imb.: force 18.0% Step Time Lambda 63500 1270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95241e+03 1.21866e+04 4.66464e+01 6.20028e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54639e+04 -1.52932e+04 -1.26668e+05 3.17106e+04 -9.49573e+04 Temperature Pressure (bar) Constr. rmsd 3.03327e+02 6.37151e+01 1.96327e-04 DD step 63999 load imb.: force 18.7% Step Time Lambda 64000 1280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99416e+03 1.24329e+04 3.60656e+01 5.04307e+01 -9.09844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52850e+04 -1.53598e+04 -1.26116e+05 3.11307e+04 -9.49850e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 1.26399e+01 2.02361e-04 DD step 64499 load imb.: force 16.9% Step Time Lambda 64500 1290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96869e+03 1.22463e+04 2.94840e+01 6.31429e+01 -9.11524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51585e+04 -1.52218e+04 -1.26225e+05 3.12238e+04 -9.50013e+04 Temperature Pressure (bar) Constr. rmsd 2.98671e+02 6.20612e+01 1.95463e-04 DD step 64999 load imb.: force 17.7% Step Time Lambda 65000 1300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17933e+03 1.22603e+04 2.35337e+01 6.08848e+01 -9.11755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53156e+04 -1.53205e+04 -1.26287e+05 3.10874e+04 -9.52001e+04 Temperature Pressure (bar) Constr. rmsd 2.97366e+02 6.95332e+01 1.91350e-04 DD step 65499 load imb.: force 20.1% Step Time Lambda 65500 1310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04865e+03 1.22549e+04 2.80703e+01 7.22471e+01 -9.12304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48925e+04 -1.53276e+04 -1.26047e+05 3.16020e+04 -9.44446e+04 Temperature Pressure (bar) Constr. rmsd 3.02289e+02 -5.32188e+01 2.07826e-04 DD step 65999 load imb.: force 20.1% Step Time Lambda 66000 1320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98159e+03 1.24896e+04 2.39278e+01 4.59219e+01 -9.11205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52030e+04 -1.53285e+04 -1.26111e+05 3.16359e+04 -9.44750e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 9.20224e+00 1.96230e-04 DD step 66499 load imb.: force 17.6% Step Time Lambda 66500 1330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07256e+03 1.21372e+04 3.17668e+01 4.65532e+01 -9.12582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42345e+04 -1.51622e+04 -1.25367e+05 3.08264e+04 -9.45405e+04 Temperature Pressure (bar) Constr. rmsd 2.94869e+02 7.23361e+01 1.95345e-04 DD step 66999 load imb.: force 20.2% Step Time Lambda 67000 1340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87102e+03 1.24805e+04 5.29613e+01 5.45976e+01 -9.12373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52644e+04 -1.54323e+04 -1.26475e+05 3.13895e+04 -9.50855e+04 Temperature Pressure (bar) Constr. rmsd 3.00256e+02 6.33639e+01 2.04260e-04 DD step 67499 load imb.: force 18.2% Step Time Lambda 67500 1350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01265e+03 1.23065e+04 4.07293e+01 5.06569e+01 -9.08179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52518e+04 -1.53052e+04 -1.25964e+05 3.10869e+04 -9.48775e+04 Temperature Pressure (bar) Constr. rmsd 2.97361e+02 -1.27480e+02 1.96994e-04 DD step 67999 load imb.: force 19.1% Step Time Lambda 68000 1360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06532e+03 1.21819e+04 3.66826e+01 6.20885e+01 -9.14097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44593e+04 -1.51042e+04 -1.25627e+05 3.14452e+04 -9.41820e+04 Temperature Pressure (bar) Constr. rmsd 3.00789e+02 -5.90611e+01 1.91852e-04 DD step 68499 load imb.: force 17.7% Step Time Lambda 68500 1370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98511e+03 1.21748e+04 3.16353e+01 5.62364e+01 -9.02640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52367e+04 -1.50767e+04 -1.25330e+05 3.14649e+04 -9.38648e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 6.51888e+01 1.86470e-04 DD step 68999 load imb.: force 19.4% Step Time Lambda 69000 1380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99735e+03 1.21384e+04 4.08233e+01 4.37037e+01 -9.11118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43117e+04 -1.51358e+04 -1.25339e+05 3.17466e+04 -9.35924e+04 Temperature Pressure (bar) Constr. rmsd 3.03672e+02 -3.32508e+01 2.10782e-04 DD step 69499 load imb.: force 19.1% Step Time Lambda 69500 1390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04650e+03 1.20573e+04 3.03713e+01 3.87633e+01 -9.12244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43976e+04 -1.50029e+04 -1.25452e+05 3.13906e+04 -9.40613e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 -7.53316e+01 2.00203e-04 DD step 69999 load imb.: force 18.9% Step Time Lambda 70000 1400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05231e+03 1.24078e+04 4.92143e+01 8.11958e+01 -9.14111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47900e+04 -1.53364e+04 -1.25947e+05 3.08534e+04 -9.50936e+04 Temperature Pressure (bar) Constr. rmsd 2.95127e+02 -8.43183e+01 1.92719e-04 DD step 70499 load imb.: force 19.6% Step Time Lambda 70500 1410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30183e+03 1.22652e+04 2.75337e+01 6.69510e+01 -9.16741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48564e+04 -1.52553e+04 -1.26124e+05 3.10821e+04 -9.50424e+04 Temperature Pressure (bar) Constr. rmsd 2.97315e+02 1.33733e+01 1.97438e-04 DD step 70999 load imb.: force 20.4% Step Time Lambda 71000 1420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15177e+03 1.22101e+04 2.14935e+01 4.69411e+01 -9.13312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51163e+04 -1.53062e+04 -1.26324e+05 3.14270e+04 -9.48965e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 1.06531e+02 1.92122e-04 DD step 71499 load imb.: force 18.8% Step Time Lambda 71500 1430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14215e+03 1.21150e+04 4.07765e+01 6.69914e+01 -9.15470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49389e+04 -1.53464e+04 -1.26467e+05 3.15887e+04 -9.48787e+04 Temperature Pressure (bar) Constr. rmsd 3.02161e+02 8.22684e+00 1.98193e-04 DD step 71999 load imb.: force 18.4% Step Time Lambda 72000 1440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16923e+03 1.23020e+04 2.32010e+01 7.33971e+01 -9.07352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46019e+04 -1.52278e+04 -1.24997e+05 3.11663e+04 -9.38308e+04 Temperature Pressure (bar) Constr. rmsd 2.98121e+02 -7.54899e+01 1.94272e-04 DD step 72499 load imb.: force 19.9% Step Time Lambda 72500 1450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05418e+03 1.21403e+04 4.54853e+01 6.43199e+01 -9.17598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45706e+04 -1.51329e+04 -1.26159e+05 3.13313e+04 -9.48278e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 7.78305e+01 1.93101e-04 DD step 72999 load imb.: force 17.9% Step Time Lambda 73000 1460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00381e+03 1.20380e+04 3.36725e+01 6.37195e+01 -9.09485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43206e+04 -1.50580e+04 -1.25188e+05 3.14078e+04 -9.37801e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -3.56507e+01 2.00443e-04 DD step 73499 load imb.: force 18.9% Step Time Lambda 73500 1470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25131e+03 1.22033e+04 2.86076e+01 6.05968e+01 -9.16189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49629e+04 -1.53161e+04 -1.26354e+05 3.19103e+04 -9.44439e+04 Temperature Pressure (bar) Constr. rmsd 3.05237e+02 -1.98515e+01 1.87239e-04 DD step 73999 load imb.: force 18.9% Step Time Lambda 74000 1480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85058e+03 1.20687e+04 3.22549e+01 7.13921e+01 -9.11415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44848e+04 -1.49455e+04 -1.25549e+05 3.13464e+04 -9.42025e+04 Temperature Pressure (bar) Constr. rmsd 2.99843e+02 -2.58002e+01 1.86233e-04 DD step 74499 load imb.: force 19.5% Step Time Lambda 74500 1490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18012e+03 1.23615e+04 1.69993e+01 5.31818e+01 -9.12871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45347e+04 -1.51465e+04 -1.25357e+05 3.15665e+04 -9.37900e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -4.08335e+01 2.05025e-04 DD step 74999 load imb.: force 18.8% Step Time Lambda 75000 1500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05866e+03 1.20890e+04 3.88861e+01 8.03808e+01 -9.14363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42764e+04 -1.51806e+04 -1.25626e+05 3.14640e+04 -9.41624e+04 Temperature Pressure (bar) Constr. rmsd 3.00968e+02 -7.46740e+01 1.96828e-04 DD step 75499 load imb.: force 19.9% Step Time Lambda 75500 1510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24341e+03 1.24999e+04 3.89988e+01 6.96670e+01 -9.09104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54648e+04 -1.52201e+04 -1.25743e+05 3.14156e+04 -9.43278e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 7.92661e+01 1.91175e-04 DD step 75999 load imb.: force 20.5% Step Time Lambda 76000 1520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10108e+03 1.23359e+04 3.73056e+01 6.97826e+01 -9.16895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45373e+04 -1.53628e+04 -1.26045e+05 3.13837e+04 -9.46618e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 -6.01582e+01 1.98988e-04 DD step 76499 load imb.: force 19.3% Step Time Lambda 76500 1530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21833e+03 1.23084e+04 3.79316e+01 7.15596e+01 -9.09686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52709e+04 -1.52598e+04 -1.25863e+05 3.18636e+04 -9.39995e+04 Temperature Pressure (bar) Constr. rmsd 3.04791e+02 6.55445e+01 1.96137e-04 DD step 76999 load imb.: force 17.8% Step Time Lambda 77000 1540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08762e+03 1.24462e+04 4.47349e+01 8.28884e+01 -9.14506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55776e+04 -1.53965e+04 -1.26763e+05 3.19741e+04 -9.47891e+04 Temperature Pressure (bar) Constr. rmsd 3.05848e+02 6.26409e+01 1.97507e-04 DD step 77499 load imb.: force 19.0% Step Time Lambda 77500 1550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04903e+03 1.21909e+04 4.47544e+01 7.16742e+01 -9.20946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42217e+04 -1.51369e+04 -1.26097e+05 3.10601e+04 -9.50369e+04 Temperature Pressure (bar) Constr. rmsd 2.97105e+02 -7.00861e+01 2.14694e-04 DD step 77999 load imb.: force 18.3% Step Time Lambda 78000 1560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05194e+03 1.23320e+04 3.77279e+01 4.36995e+01 -9.08610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53716e+04 -1.53632e+04 -1.26130e+05 3.14897e+04 -9.46408e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 8.11169e+01 2.02141e-04 DD step 78499 load imb.: force 18.3% Step Time Lambda 78500 1570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12806e+03 1.23057e+04 3.67629e+01 5.61129e+01 -9.15530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43493e+04 -1.52834e+04 -1.25659e+05 3.14864e+04 -9.41728e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 1.33219e+01 1.95213e-04 DD step 78999 load imb.: force 20.3% Step Time Lambda 79000 1580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06753e+03 1.22516e+04 1.97697e+01 6.89651e+01 -9.09833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44840e+04 -1.51518e+04 -1.25211e+05 3.17776e+04 -9.34337e+04 Temperature Pressure (bar) Constr. rmsd 3.03968e+02 7.49788e+01 2.06826e-04 DD step 79499 load imb.: force 17.1% Step Time Lambda 79500 1590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02780e+03 1.21322e+04 4.00100e+01 4.07228e+01 -9.17311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48091e+04 -1.51853e+04 -1.26485e+05 3.21027e+04 -9.43820e+04 Temperature Pressure (bar) Constr. rmsd 3.07078e+02 -5.44824e+01 1.96358e-04 DD step 79999 load imb.: force 19.5% Step Time Lambda 80000 1600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10614e+03 1.23443e+04 3.79423e+01 7.59469e+01 -9.11665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51244e+04 -1.52318e+04 -1.25958e+05 3.17357e+04 -9.42228e+04 Temperature Pressure (bar) Constr. rmsd 3.03567e+02 -1.32247e+01 2.02355e-04 DD step 80499 load imb.: force 19.5% Step Time Lambda 80500 1610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90898e+03 1.24680e+04 2.70303e+01 7.07629e+01 -9.04532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56502e+04 -1.53288e+04 -1.25957e+05 3.12535e+04 -9.47038e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 -5.06292e+01 1.96990e-04 DD step 80999 load imb.: force 20.3% Step Time Lambda 81000 1620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08554e+03 1.20467e+04 3.54377e+01 8.36331e+01 -9.09691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46563e+04 -1.51349e+04 -1.25509e+05 3.10180e+04 -9.44910e+04 Temperature Pressure (bar) Constr. rmsd 2.96703e+02 1.97187e+01 1.95652e-04 DD step 81499 load imb.: force 18.3% Step Time Lambda 81500 1630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12158e+03 1.23817e+04 2.97451e+01 4.94387e+01 -9.10332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50944e+04 -1.54821e+04 -1.26027e+05 3.14427e+04 -9.45845e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 4.96967e+01 1.90700e-04 DD step 81999 load imb.: force 19.5% Step Time Lambda 82000 1640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99392e+03 1.23023e+04 4.44579e+01 8.56056e+01 -9.06505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47053e+04 -1.51983e+04 -1.25128e+05 3.14999e+04 -9.36278e+04 Temperature Pressure (bar) Constr. rmsd 3.01312e+02 7.78008e+00 1.88748e-04 DD step 82499 load imb.: force 19.5% Step Time Lambda 82500 1650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06372e+03 1.23524e+04 4.44860e+01 7.52332e+01 -9.13357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49834e+04 -1.53232e+04 -1.26106e+05 3.14783e+04 -9.46282e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 -5.73011e+01 1.96988e-04 DD step 82999 load imb.: force 18.7% Step Time Lambda 83000 1660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12724e+03 1.21416e+04 3.95142e+01 6.29804e+01 -9.15112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47429e+04 -1.52996e+04 -1.26182e+05 3.15946e+04 -9.45878e+04 Temperature Pressure (bar) Constr. rmsd 3.02218e+02 1.62861e+01 1.99270e-04 DD step 83499 load imb.: force 17.5% Step Time Lambda 83500 1670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97179e+03 1.21396e+04 3.99720e+01 4.81742e+01 -9.06905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46850e+04 -1.51062e+04 -1.25282e+05 3.16552e+04 -9.36269e+04 Temperature Pressure (bar) Constr. rmsd 3.02798e+02 -7.20673e+01 1.93203e-04 DD step 83999 load imb.: force 18.8% Step Time Lambda 84000 1680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26355e+03 1.22952e+04 3.18129e+01 5.82719e+01 -9.16535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48555e+04 -1.54903e+04 -1.26350e+05 3.13019e+04 -9.50485e+04 Temperature Pressure (bar) Constr. rmsd 2.99418e+02 -9.32116e+01 1.99690e-04 DD step 84499 load imb.: force 19.4% Step Time Lambda 84500 1690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91544e+03 1.21518e+04 3.22872e+01 5.51842e+01 -9.15656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44105e+04 -1.52576e+04 -1.26079e+05 3.10101e+04 -9.50690e+04 Temperature Pressure (bar) Constr. rmsd 2.96626e+02 -6.20820e+01 2.03396e-04 DD step 84999 load imb.: force 18.3% Step Time Lambda 85000 1700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17508e+03 1.21847e+04 2.02641e+01 7.97804e+01 -9.09579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53434e+04 -1.51879e+04 -1.26029e+05 3.11539e+04 -9.48755e+04 Temperature Pressure (bar) Constr. rmsd 2.98003e+02 -3.93914e+01 1.98011e-04 DD step 85499 load imb.: force 21.5% Step Time Lambda 85500 1710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19192e+03 1.20433e+04 4.26062e+01 7.77307e+01 -9.09924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51126e+04 -1.52066e+04 -1.25956e+05 3.13037e+04 -9.46523e+04 Temperature Pressure (bar) Constr. rmsd 2.99435e+02 -3.58377e+01 2.01348e-04 DD step 85999 load imb.: force 19.6% Step Time Lambda 86000 1720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12038e+03 1.21762e+04 4.27779e+01 7.50480e+01 -9.08611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49586e+04 -1.52129e+04 -1.25618e+05 3.15189e+04 -9.40992e+04 Temperature Pressure (bar) Constr. rmsd 3.01494e+02 1.64375e+01 1.96668e-04 DD step 86499 load imb.: force 17.7% Step Time Lambda 86500 1730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28397e+03 1.21405e+04 4.40462e+01 6.53413e+01 -9.11771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48650e+04 -1.52418e+04 -1.25750e+05 3.15757e+04 -9.41744e+04 Temperature Pressure (bar) Constr. rmsd 3.02037e+02 1.21670e+02 1.94107e-04 DD step 86999 load imb.: force 22.5% Step Time Lambda 87000 1740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90894e+03 1.21790e+04 2.11374e+01 5.84245e+01 -9.09105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42623e+04 -1.50794e+04 -1.25085e+05 3.16614e+04 -9.34232e+04 Temperature Pressure (bar) Constr. rmsd 3.02857e+02 4.76943e+01 1.97534e-04 DD step 87499 load imb.: force 17.1% Step Time Lambda 87500 1750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16837e+03 1.24986e+04 3.72271e+01 6.06782e+01 -9.11112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51542e+04 -1.52939e+04 -1.25794e+05 3.09330e+04 -9.48615e+04 Temperature Pressure (bar) Constr. rmsd 2.95889e+02 -2.18576e+01 1.96662e-04 DD step 87999 load imb.: force 19.7% Step Time Lambda 88000 1760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07312e+03 1.22808e+04 4.83904e+01 6.67212e+01 -9.10392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49309e+04 -1.52437e+04 -1.25745e+05 3.16074e+04 -9.41374e+04 Temperature Pressure (bar) Constr. rmsd 3.02341e+02 -7.65257e+00 1.93238e-04 DD step 88499 load imb.: force 18.4% Step Time Lambda 88500 1770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02110e+03 1.21950e+04 3.58611e+01 4.85527e+01 -9.09014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49304e+04 -1.51379e+04 -1.25669e+05 3.15447e+04 -9.41245e+04 Temperature Pressure (bar) Constr. rmsd 3.01740e+02 -2.45179e+01 2.13104e-04 DD step 88999 load imb.: force 20.1% Step Time Lambda 89000 1780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88167e+03 1.20420e+04 4.02585e+01 4.74126e+01 -9.12410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41607e+04 -1.50680e+04 -1.25458e+05 3.09339e+04 -9.45245e+04 Temperature Pressure (bar) Constr. rmsd 2.95897e+02 -4.25466e+01 1.91216e-04 DD step 89499 load imb.: force 18.0% Step Time Lambda 89500 1790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15300e+03 1.21779e+04 2.49898e+01 7.56008e+01 -9.12735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46434e+04 -1.52431e+04 -1.25728e+05 3.10946e+04 -9.46338e+04 Temperature Pressure (bar) Constr. rmsd 2.97435e+02 -2.48253e+01 2.11846e-04 DD step 89999 load imb.: force 19.8% Step Time Lambda 90000 1800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04013e+03 1.21890e+04 4.19679e+01 6.77071e+01 -9.10247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52068e+04 -1.53855e+04 -1.26278e+05 3.18445e+04 -9.44336e+04 Temperature Pressure (bar) Constr. rmsd 3.04608e+02 -1.52158e+01 2.13126e-04 DD step 90499 load imb.: force 20.7% Step Time Lambda 90500 1810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03527e+03 1.25037e+04 5.73956e+01 7.25078e+01 -9.12656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53351e+04 -1.52402e+04 -1.26172e+05 3.13288e+04 -9.48433e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 -2.11914e+00 1.94669e-04 DD step 90999 load imb.: force 19.5% Step Time Lambda 91000 1820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05073e+03 1.20139e+04 4.06898e+01 5.81363e+01 -9.19110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39321e+04 -1.49031e+04 -1.25583e+05 3.12264e+04 -9.43563e+04 Temperature Pressure (bar) Constr. rmsd 2.98696e+02 -2.43427e+01 1.97211e-04 DD step 91499 load imb.: force 17.5% Step Time Lambda 91500 1830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00986e+03 1.22816e+04 3.89646e+01 7.07569e+01 -9.07206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49911e+04 -1.52175e+04 -1.25528e+05 3.16395e+04 -9.38885e+04 Temperature Pressure (bar) Constr. rmsd 3.02647e+02 3.90600e+01 2.02516e-04 DD step 91999 load imb.: force 16.2% Step Time Lambda 92000 1840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09834e+03 1.23517e+04 2.89666e+01 5.73794e+01 -9.09621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49793e+04 -1.53564e+04 -1.25761e+05 3.13742e+04 -9.43872e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 4.75987e+01 1.98946e-04 DD step 92499 load imb.: force 23.7% Step Time Lambda 92500 1850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09780e+03 1.22637e+04 2.98153e+01 7.20264e+01 -9.09780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51288e+04 -1.54126e+04 -1.26056e+05 3.16825e+04 -9.43735e+04 Temperature Pressure (bar) Constr. rmsd 3.03058e+02 -8.21058e+01 2.08153e-04 DD step 92999 load imb.: force 17.9% Step Time Lambda 93000 1860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93905e+03 1.23001e+04 3.98825e+01 5.87198e+01 -9.12824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46274e+04 -1.53151e+04 -1.25887e+05 3.12316e+04 -9.46555e+04 Temperature Pressure (bar) Constr. rmsd 2.98745e+02 3.05650e+01 1.96346e-04 DD step 93499 load imb.: force 20.3% Step Time Lambda 93500 1870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22258e+03 1.21516e+04 3.86095e+01 5.73011e+01 -9.07978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45821e+04 -1.53285e+04 -1.25238e+05 3.15780e+04 -9.36603e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 3.50863e+01 1.97110e-04 DD step 93999 load imb.: force 21.8% Step Time Lambda 94000 1880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18539e+03 1.22449e+04 2.80604e+01 8.08715e+01 -9.12625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53095e+04 -1.52865e+04 -1.26319e+05 3.18401e+04 -9.44790e+04 Temperature Pressure (bar) Constr. rmsd 3.04566e+02 8.70881e+01 1.94096e-04 DD step 94499 load imb.: force 20.5% Step Time Lambda 94500 1890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15993e+03 1.23953e+04 2.83317e+01 6.43948e+01 -9.08601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52354e+04 -1.53388e+04 -1.25786e+05 3.18919e+04 -9.38944e+04 Temperature Pressure (bar) Constr. rmsd 3.05061e+02 3.74178e+01 2.04020e-04 DD step 94999 load imb.: force 20.5% Step Time Lambda 95000 1900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99469e+03 1.20802e+04 3.62761e+01 4.98933e+01 -9.12549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53932e+04 -1.52788e+04 -1.26766e+05 3.09464e+04 -9.58194e+04 Temperature Pressure (bar) Constr. rmsd 2.96017e+02 -2.12600e+01 2.04542e-04 DD step 95499 load imb.: force 20.0% Step Time Lambda 95500 1910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08469e+03 1.21449e+04 3.24820e+01 4.83775e+01 -9.16275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50801e+04 -1.53670e+04 -1.26764e+05 3.17114e+04 -9.50527e+04 Temperature Pressure (bar) Constr. rmsd 3.03335e+02 -3.94133e+01 2.07850e-04 DD step 95999 load imb.: force 23.4% Step Time Lambda 96000 1920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31369e+03 1.22212e+04 4.01129e+01 6.25815e+01 -9.12892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46349e+04 -1.53227e+04 -1.25609e+05 3.14493e+04 -9.41599e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 -7.25717e+01 1.98593e-04 DD step 96499 load imb.: force 17.3% Step Time Lambda 96500 1930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05458e+03 1.23683e+04 3.40814e+01 5.49663e+01 -9.10398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42588e+04 -1.52305e+04 -1.25017e+05 3.13710e+04 -9.36462e+04 Temperature Pressure (bar) Constr. rmsd 3.00079e+02 -2.43518e+01 1.94232e-04 DD step 96999 load imb.: force 21.4% Step Time Lambda 97000 1940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08467e+03 1.23431e+04 3.04673e+01 6.97328e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50599e+04 -1.53676e+04 -1.26090e+05 3.16262e+04 -9.44637e+04 Temperature Pressure (bar) Constr. rmsd 3.02520e+02 2.58109e+01 1.87935e-04 DD step 97499 load imb.: force 24.9% Step Time Lambda 97500 1950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98899e+03 1.22360e+04 2.11741e+01 3.87872e+01 -9.09389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52996e+04 -1.53390e+04 -1.26292e+05 3.14891e+04 -9.48034e+04 Temperature Pressure (bar) Constr. rmsd 3.01209e+02 -1.08766e+02 1.96381e-04 DD step 97999 load imb.: force 20.9% Step Time Lambda 98000 1960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08419e+03 1.23416e+04 2.75435e+01 6.84921e+01 -9.13337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50486e+04 -1.52351e+04 -1.26096e+05 3.13444e+04 -9.47512e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 -2.05027e+00 1.93444e-04 DD step 98499 load imb.: force 18.4% Step Time Lambda 98500 1970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27553e+03 1.23488e+04 5.52696e+01 6.04566e+01 -9.11501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55576e+04 -1.54383e+04 -1.26406e+05 3.12824e+04 -9.51235e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 -1.32932e+02 1.88205e-04 DD step 98999 load imb.: force 19.8% Step Time Lambda 99000 1980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24892e+03 1.21781e+04 2.06895e+01 5.34547e+01 -9.14958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44080e+04 -1.52189e+04 -1.25621e+05 3.11987e+04 -9.44228e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 8.72806e+01 2.00469e-04 DD step 99499 load imb.: force 19.7% Step Time Lambda 99500 1990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02826e+03 1.21161e+04 3.90319e+01 6.92770e+01 -9.14564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50013e+04 -1.52390e+04 -1.26444e+05 3.14039e+04 -9.50401e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 3.30965e+00 1.91067e-04 DD step 99999 load imb.: force 18.3% Step Time Lambda 100000 2000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08707e+03 1.24048e+04 2.99440e+01 6.17832e+01 -9.11309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49225e+04 -1.53304e+04 -1.25800e+05 3.10662e+04 -9.47341e+04 Temperature Pressure (bar) Constr. rmsd 2.97163e+02 3.64199e+01 2.00243e-04 DD step 100499 load imb.: force 20.8% Step Time Lambda 100500 2010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26648e+03 1.22527e+04 4.03378e+01 6.38353e+01 -9.12185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48943e+04 -1.53833e+04 -1.25873e+05 3.16226e+04 -9.42501e+04 Temperature Pressure (bar) Constr. rmsd 3.02485e+02 9.06565e+00 1.96026e-04 DD step 100999 load imb.: force 19.0% Step Time Lambda 101000 2020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21248e+03 1.23307e+04 4.84095e+01 5.93874e+01 -9.14376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48328e+04 -1.54853e+04 -1.26105e+05 3.10249e+04 -9.50799e+04 Temperature Pressure (bar) Constr. rmsd 2.96768e+02 -5.99752e+01 1.96599e-04 DD step 101499 load imb.: force 19.8% Step Time Lambda 101500 2030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92577e+03 1.21007e+04 3.94832e+01 4.10853e+01 -9.11756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41714e+04 -1.51835e+04 -1.25423e+05 3.19021e+04 -9.35214e+04 Temperature Pressure (bar) Constr. rmsd 3.05159e+02 -5.68028e+01 2.02960e-04 DD step 101999 load imb.: force 18.6% Step Time Lambda 102000 2040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16764e+03 1.21652e+04 3.16293e+01 5.09930e+01 -9.15292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39434e+04 -1.51604e+04 -1.25217e+05 3.17267e+04 -9.34908e+04 Temperature Pressure (bar) Constr. rmsd 3.03481e+02 -9.39718e+01 2.07277e-04 DD step 102499 load imb.: force 17.2% Step Time Lambda 102500 2050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13312e+03 1.22705e+04 3.35659e+01 5.87838e+01 -9.12523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44365e+04 -1.51734e+04 -1.25366e+05 3.14843e+04 -9.38820e+04 Temperature Pressure (bar) Constr. rmsd 3.01162e+02 2.46085e+01 2.07150e-04 DD step 102999 load imb.: force 18.4% Step Time Lambda 103000 2060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23621e+03 1.21654e+04 2.93306e+01 8.20663e+01 -9.06284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46016e+04 -1.52417e+04 -1.24959e+05 3.07952e+04 -9.41635e+04 Temperature Pressure (bar) Constr. rmsd 2.94571e+02 -7.79544e+01 1.94587e-04 DD step 103499 load imb.: force 19.7% Step Time Lambda 103500 2070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23514e+03 1.21803e+04 2.15561e+01 6.59097e+01 -9.13615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44964e+04 -1.51055e+04 -1.25461e+05 3.07357e+04 -9.47249e+04 Temperature Pressure (bar) Constr. rmsd 2.94002e+02 -5.24398e+01 1.96818e-04 DD step 103999 load imb.: force 19.2% Step Time Lambda 104000 2080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95377e+03 1.20699e+04 3.34120e+01 8.22230e+01 -9.12136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46359e+04 -1.51097e+04 -1.25820e+05 3.12761e+04 -9.45438e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 -4.99849e+01 1.96162e-04 DD step 104499 load imb.: force 17.8% Step Time Lambda 104500 2090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17449e+03 1.23526e+04 1.71962e+01 6.81604e+01 -9.07779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47325e+04 -1.52820e+04 -1.25180e+05 3.15554e+04 -9.36246e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 4.17481e+00 2.07450e-04 DD step 104999 load imb.: force 20.9% Step Time Lambda 105000 2100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98276e+03 1.20308e+04 3.20057e+01 5.47832e+01 -9.11243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45755e+04 -1.51987e+04 -1.25798e+05 3.17006e+04 -9.40975e+04 Temperature Pressure (bar) Constr. rmsd 3.03232e+02 -9.87638e+00 1.87677e-04 DD step 105499 load imb.: force 19.3% Step Time Lambda 105500 2110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33985e+03 1.22532e+04 1.97902e+01 5.32291e+01 -9.13713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47601e+04 -1.52814e+04 -1.25747e+05 3.07383e+04 -9.50085e+04 Temperature Pressure (bar) Constr. rmsd 2.94027e+02 -6.61233e+01 1.91619e-04 DD step 105999 load imb.: force 17.7% Step Time Lambda 106000 2120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18269e+03 1.24389e+04 2.08446e+01 4.39716e+01 -9.16381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54668e+04 -1.53816e+04 -1.26800e+05 3.19464e+04 -9.48537e+04 Temperature Pressure (bar) Constr. rmsd 3.05583e+02 7.74443e+01 1.97909e-04 DD step 106499 load imb.: force 23.7% Step Time Lambda 106500 2130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94671e+03 1.23150e+04 3.35877e+01 7.39654e+01 -9.09767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50494e+04 -1.53060e+04 -1.25963e+05 3.10800e+04 -9.48829e+04 Temperature Pressure (bar) Constr. rmsd 2.97295e+02 6.81629e+00 2.08156e-04 DD step 106999 load imb.: force 20.4% Step Time Lambda 107000 2140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09314e+03 1.22477e+04 3.46413e+01 5.48613e+01 -9.12233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55144e+04 -1.52234e+04 -1.26531e+05 3.13830e+04 -9.51478e+04 Temperature Pressure (bar) Constr. rmsd 3.00194e+02 -1.48785e+01 1.88109e-04 DD step 107499 load imb.: force 18.9% Step Time Lambda 107500 2150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95310e+03 1.21409e+04 3.12021e+01 5.07800e+01 -9.10672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47016e+04 -1.51884e+04 -1.25781e+05 3.13614e+04 -9.44198e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 1.00594e+01 1.91288e-04 DD step 107999 load imb.: force 18.1% Step Time Lambda 108000 2160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09220e+03 1.21934e+04 3.06059e+01 5.77668e+01 -9.08145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51539e+04 -1.51939e+04 -1.25788e+05 3.16767e+04 -9.41117e+04 Temperature Pressure (bar) Constr. rmsd 3.03003e+02 1.07784e+02 2.01618e-04 DD step 108499 load imb.: force 17.9% Step Time Lambda 108500 2170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36556e+03 1.21983e+04 3.24534e+01 8.60181e+01 -9.12471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44849e+04 -1.51657e+04 -1.25215e+05 3.11373e+04 -9.40780e+04 Temperature Pressure (bar) Constr. rmsd 2.97844e+02 2.91098e+01 1.99970e-04 DD step 108999 load imb.: force 18.6% Step Time Lambda 109000 2180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17205e+03 1.22251e+04 4.28284e+01 5.26774e+01 -9.14743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49089e+04 -1.53628e+04 -1.26253e+05 3.17659e+04 -9.44874e+04 Temperature Pressure (bar) Constr. rmsd 3.03857e+02 1.77043e+01 1.98578e-04 DD step 109499 load imb.: force 19.7% Step Time Lambda 109500 2190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98352e+03 1.20202e+04 3.78866e+01 6.66064e+01 -9.12166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45576e+04 -1.52146e+04 -1.25881e+05 3.14096e+04 -9.44710e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 1.77378e+01 1.92813e-04 DD step 109999 load imb.: force 16.1% Step Time Lambda 110000 2200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21273e+03 1.22949e+04 2.19192e+01 4.62854e+01 -9.12581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49800e+04 -1.52573e+04 -1.25920e+05 3.13943e+04 -9.45253e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 8.22206e+01 1.94979e-04 DD step 110499 load imb.: force 19.1% Step Time Lambda 110500 2210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21651e+03 1.20960e+04 4.34578e+01 7.02721e+01 -9.16118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47832e+04 -1.52579e+04 -1.26227e+05 3.14940e+04 -9.47327e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 -6.26389e+01 2.02324e-04 DD step 110999 load imb.: force 19.3% Step Time Lambda 111000 2220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24728e+03 1.25226e+04 2.24194e+01 6.62892e+01 -9.08592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60129e+04 -1.54321e+04 -1.26446e+05 3.10139e+04 -9.54317e+04 Temperature Pressure (bar) Constr. rmsd 2.96663e+02 6.43159e+01 1.94559e-04 DD step 111499 load imb.: force 19.5% Step Time Lambda 111500 2230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08801e+03 1.20766e+04 3.42827e+01 5.80247e+01 -9.13137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.52766e+04 -1.26071e+05 3.14629e+04 -9.46079e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 -4.96773e+01 1.83606e-04 DD step 111999 load imb.: force 17.9% Step Time Lambda 112000 2240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86954e+03 1.21839e+04 2.82047e+01 4.95995e+01 -9.15106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48818e+04 -1.51452e+04 -1.26406e+05 3.15668e+04 -9.48395e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 -1.25043e+01 1.92235e-04 DD step 112499 load imb.: force 17.6% Step Time Lambda 112500 2250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29393e+03 1.23611e+04 2.05952e+01 3.19303e+01 -9.11378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52590e+04 -1.53992e+04 -1.26088e+05 3.18248e+04 -9.42636e+04 Temperature Pressure (bar) Constr. rmsd 3.04419e+02 2.37499e+01 2.05995e-04 DD step 112999 load imb.: force 19.5% Step Time Lambda 113000 2260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01849e+03 1.22689e+04 2.96614e+01 5.09411e+01 -9.10145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48319e+04 -1.52289e+04 -1.25707e+05 3.12692e+04 -9.44381e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 -2.94858e+01 1.87822e-04 DD step 113499 load imb.: force 19.4% Step Time Lambda 113500 2270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00437e+03 1.21769e+04 3.44039e+01 5.91055e+01 -9.07988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47682e+04 -1.51292e+04 -1.25421e+05 3.12115e+04 -9.42099e+04 Temperature Pressure (bar) Constr. rmsd 2.98553e+02 -8.07872e+00 1.97218e-04 DD step 113999 load imb.: force 18.6% Step Time Lambda 114000 2280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10751e+03 1.22267e+04 3.38803e+01 7.04469e+01 -9.19000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50921e+04 -1.52346e+04 -1.26788e+05 3.20333e+04 -9.47549e+04 Temperature Pressure (bar) Constr. rmsd 3.06414e+02 -1.87888e+01 2.00554e-04 DD step 114499 load imb.: force 21.6% Step Time Lambda 114500 2290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17165e+03 1.21333e+04 3.91405e+01 4.14809e+01 -9.16419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46430e+04 -1.51865e+04 -1.26086e+05 3.14334e+04 -9.46523e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 8.94130e+01 1.86565e-04 DD step 114999 load imb.: force 23.0% Step Time Lambda 115000 2300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20559e+03 1.21903e+04 4.51435e+01 5.19376e+01 -9.05876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48368e+04 -1.53033e+04 -1.25235e+05 3.14564e+04 -9.37784e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 1.44167e+01 1.97797e-04 DD step 115499 load imb.: force 17.7% Step Time Lambda 115500 2310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17499e+03 1.23298e+04 3.16924e+01 6.53374e+01 -9.10888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51881e+04 -1.53662e+04 -1.26041e+05 3.16331e+04 -9.44083e+04 Temperature Pressure (bar) Constr. rmsd 3.02586e+02 2.57935e+01 2.07567e-04 DD step 115999 load imb.: force 19.5% Step Time Lambda 116000 2320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14048e+03 1.21030e+04 2.91718e+01 5.27388e+01 -9.08219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46843e+04 -1.51457e+04 -1.25326e+05 3.16034e+04 -9.37230e+04 Temperature Pressure (bar) Constr. rmsd 3.02302e+02 -2.35901e+01 2.01139e-04 DD step 116499 load imb.: force 24.5% Step Time Lambda 116500 2330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94982e+03 1.20565e+04 3.40635e+01 6.66076e+01 -9.10476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43751e+04 -1.50773e+04 -1.25393e+05 3.20615e+04 -9.33315e+04 Temperature Pressure (bar) Constr. rmsd 3.06683e+02 1.03196e+02 1.90813e-04 DD step 116999 load imb.: force 18.1% Step Time Lambda 117000 2340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10510e+03 1.22557e+04 3.68840e+01 7.10450e+01 -9.13442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54802e+04 -1.52689e+04 -1.26625e+05 3.13967e+04 -9.52279e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 8.58632e+01 1.97668e-04 DD step 117499 load imb.: force 20.5% Step Time Lambda 117500 2350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16930e+03 1.22700e+04 3.39121e+01 6.30184e+01 -9.11111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52956e+04 -1.53144e+04 -1.26185e+05 3.16812e+04 -9.45036e+04 Temperature Pressure (bar) Constr. rmsd 3.03046e+02 -3.73136e+00 1.90290e-04 DD step 117999 load imb.: force 21.9% Step Time Lambda 118000 2360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04919e+03 1.23201e+04 3.42536e+01 7.05348e+01 -9.14153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45608e+04 -1.52858e+04 -1.25788e+05 3.15523e+04 -9.42355e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 1.28139e+02 2.05124e-04 DD step 118499 load imb.: force 21.2% Step Time Lambda 118500 2370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22584e+03 1.20880e+04 4.33354e+01 3.24928e+01 -9.10368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54235e+04 -1.52753e+04 -1.26346e+05 3.17824e+04 -9.45635e+04 Temperature Pressure (bar) Constr. rmsd 3.04014e+02 8.93047e+01 1.89668e-04 DD step 118999 load imb.: force 17.1% Step Time Lambda 119000 2380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07045e+03 1.22601e+04 3.32474e+01 6.43404e+01 -9.10697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47313e+04 -1.51690e+04 -1.25542e+05 3.10961e+04 -9.44457e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 2.24260e+01 2.08974e-04 DD step 119499 load imb.: force 19.9% Step Time Lambda 119500 2390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07277e+03 1.24144e+04 3.64391e+01 6.59344e+01 -9.11043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52581e+04 -1.53516e+04 -1.26125e+05 3.09341e+04 -9.51904e+04 Temperature Pressure (bar) Constr. rmsd 2.95900e+02 -3.22167e+01 1.94070e-04 DD step 119999 load imb.: force 21.9% Step Time Lambda 120000 2400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10850e+03 1.23217e+04 3.62723e+01 5.82331e+01 -9.13284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50380e+04 -1.52430e+04 -1.26085e+05 3.11593e+04 -9.49253e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 -3.25459e+01 1.88508e-04 DD step 120499 load imb.: force 20.6% Step Time Lambda 120500 2410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03437e+03 1.23658e+04 3.70923e+01 4.76915e+01 -9.08912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50203e+04 -1.53659e+04 -1.25793e+05 3.14673e+04 -9.43253e+04 Temperature Pressure (bar) Constr. rmsd 3.01000e+02 9.48491e+01 1.95054e-04 DD step 120999 load imb.: force 20.2% Step Time Lambda 121000 2420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23859e+03 1.23599e+04 3.24504e+01 5.98048e+01 -9.11170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49171e+04 -1.52924e+04 -1.25636e+05 3.09753e+04 -9.46605e+04 Temperature Pressure (bar) Constr. rmsd 2.96293e+02 -2.92297e+00 1.85337e-04 DD step 121499 load imb.: force 17.4% Step Time Lambda 121500 2430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25716e+03 1.22055e+04 3.30202e+01 4.29931e+01 -9.13029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46308e+04 -1.52930e+04 -1.25688e+05 3.13048e+04 -9.43832e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 -6.95235e+01 1.98380e-04 DD step 121999 load imb.: force 20.9% Step Time Lambda 122000 2440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06696e+03 1.22183e+04 2.51762e+01 5.99778e+01 -9.10826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47573e+04 -1.53220e+04 -1.25791e+05 3.10341e+04 -9.47574e+04 Temperature Pressure (bar) Constr. rmsd 2.96857e+02 -3.18361e+01 1.95719e-04 DD step 122499 load imb.: force 19.2% Step Time Lambda 122500 2450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01873e+03 1.19671e+04 3.86087e+01 5.44647e+01 -9.10611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45285e+04 -1.52089e+04 -1.25720e+05 3.12063e+04 -9.45132e+04 Temperature Pressure (bar) Constr. rmsd 2.98504e+02 4.32632e+01 1.94658e-04 DD step 122999 load imb.: force 18.5% Step Time Lambda 123000 2460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83274e+03 1.23854e+04 5.68043e+01 3.67426e+01 -9.04436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50933e+04 -1.53237e+04 -1.25549e+05 3.15047e+04 -9.40442e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 7.25355e+01 2.00043e-04 DD step 123499 load imb.: force 19.6% Step Time Lambda 123500 2470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10973e+03 1.22207e+04 4.67453e+01 6.23148e+01 -9.06899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43821e+04 -1.53922e+04 -1.25025e+05 3.14411e+04 -9.35837e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 -8.24352e+01 1.86329e-04 DD step 123999 load imb.: force 15.3% Step Time Lambda 124000 2480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02646e+03 1.22478e+04 2.91302e+01 7.93856e+01 -9.08981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44012e+04 -1.50693e+04 -1.24986e+05 3.11758e+04 -9.38100e+04 Temperature Pressure (bar) Constr. rmsd 2.98212e+02 3.07866e+01 2.00646e-04 DD step 124499 load imb.: force 17.7% Step Time Lambda 124500 2490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96349e+03 1.22531e+04 3.88191e+01 8.31811e+01 -9.12288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46859e+04 -1.52690e+04 -1.25845e+05 3.13485e+04 -9.44966e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 1.08692e+01 1.94175e-04 DD step 124999 load imb.: force 18.8% Step Time Lambda 125000 2500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99164e+03 1.23016e+04 2.84001e+01 7.67715e+01 -9.13597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47978e+04 -1.53840e+04 -1.26143e+05 3.16587e+04 -9.44843e+04 Temperature Pressure (bar) Constr. rmsd 3.02831e+02 -7.07503e+00 1.93858e-04 DD step 125499 load imb.: force 17.7% Step Time Lambda 125500 2510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27956e+03 1.20138e+04 2.42577e+01 8.30646e+01 -9.10484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46393e+04 -1.52670e+04 -1.25554e+05 3.13096e+04 -9.42443e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 6.60520e+01 1.97485e-04 DD step 125999 load imb.: force 21.7% Step Time Lambda 126000 2520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84492e+03 1.22794e+04 2.45140e+01 6.60032e+01 -9.08522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48718e+04 -1.52469e+04 -1.25756e+05 3.17985e+04 -9.39576e+04 Temperature Pressure (bar) Constr. rmsd 3.04168e+02 -2.20376e+01 2.08734e-04 DD step 126499 load imb.: force 20.0% Step Time Lambda 126500 2530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07064e+03 1.22583e+04 2.87042e+01 6.90061e+01 -9.10321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52185e+04 -1.52806e+04 -1.26105e+05 3.10083e+04 -9.50962e+04 Temperature Pressure (bar) Constr. rmsd 2.96610e+02 6.29726e+01 1.94877e-04 DD step 126999 load imb.: force 21.4% Step Time Lambda 127000 2540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13208e+03 1.23261e+04 2.69674e+01 8.42105e+01 -9.12640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47454e+04 -1.54109e+04 -1.25851e+05 3.14088e+04 -9.44422e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 -9.05144e+01 1.90192e-04 DD step 127499 load imb.: force 16.4% Step Time Lambda 127500 2550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11067e+03 1.20982e+04 3.03245e+01 7.80848e+01 -9.12951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46367e+04 -1.52224e+04 -1.25837e+05 3.11584e+04 -9.46786e+04 Temperature Pressure (bar) Constr. rmsd 2.98046e+02 4.20597e+01 1.92289e-04 DD step 127999 load imb.: force 19.2% Step Time Lambda 128000 2560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95472e+03 1.23669e+04 3.25238e+01 6.26800e+01 -9.05106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51060e+04 -1.53700e+04 -1.25570e+05 3.14969e+04 -9.40728e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 -3.22545e+01 1.97098e-04 DD step 128499 load imb.: force 20.3% Step Time Lambda 128500 2570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12369e+03 1.21657e+04 3.15457e+01 5.53923e+01 -9.10508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48005e+04 -1.52699e+04 -1.25745e+05 3.12883e+04 -9.44566e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 8.77643e+01 2.04594e-04 DD step 128999 load imb.: force 18.9% Step Time Lambda 129000 2580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06039e+03 1.21402e+04 2.42355e+01 7.96724e+01 -9.14088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40425e+04 -1.52073e+04 -1.25354e+05 3.14886e+04 -9.38656e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 -1.98409e+01 2.02514e-04 DD step 129499 load imb.: force 19.5% Step Time Lambda 129500 2590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91881e+03 1.23363e+04 2.81282e+01 5.84482e+01 -9.04423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50748e+04 -1.52900e+04 -1.25465e+05 3.13092e+04 -9.41562e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 -1.81851e+01 1.83831e-04 DD step 129999 load imb.: force 23.5% Step Time Lambda 130000 2600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23087e+03 1.22886e+04 3.43959e+01 6.65762e+01 -9.12355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48581e+04 -1.53487e+04 -1.25822e+05 3.14522e+04 -9.43696e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 -3.62845e+01 2.05868e-04 DD step 130499 load imb.: force 22.4% Step Time Lambda 130500 2610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21134e+03 1.22797e+04 3.85036e+01 5.21446e+01 -9.07541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50662e+04 -1.52441e+04 -1.25483e+05 3.11179e+04 -9.43648e+04 Temperature Pressure (bar) Constr. rmsd 2.97658e+02 2.11539e+01 2.01986e-04 DD step 130999 load imb.: force 18.9% Step Time Lambda 131000 2620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11924e+03 1.24050e+04 3.63636e+01 8.23757e+01 -9.05800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57288e+04 -1.52858e+04 -1.25952e+05 3.18508e+04 -9.41007e+04 Temperature Pressure (bar) Constr. rmsd 3.04669e+02 7.30970e+01 2.03594e-04 DD step 131499 load imb.: force 20.7% Step Time Lambda 131500 2630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20161e+03 1.23123e+04 3.85721e+01 3.73959e+01 -9.10956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43290e+04 -1.52940e+04 -1.25129e+05 3.14326e+04 -9.36961e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 -5.22102e+01 2.04790e-04 DD step 131999 load imb.: force 20.3% Step Time Lambda 132000 2640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15524e+03 1.22589e+04 3.32438e+01 5.35702e+01 -9.13270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48590e+04 -1.54295e+04 -1.26114e+05 3.16885e+04 -9.44260e+04 Temperature Pressure (bar) Constr. rmsd 3.03116e+02 -1.42928e+01 1.94225e-04 DD step 132499 load imb.: force 20.7% Step Time Lambda 132500 2650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12809e+03 1.22717e+04 2.58099e+01 6.62421e+01 -9.15787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52196e+04 -1.52743e+04 -1.26581e+05 3.13737e+04 -9.52070e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 1.30564e+01 1.92959e-04 DD step 132999 load imb.: force 18.8% Step Time Lambda 133000 2660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89589e+03 1.24241e+04 3.64571e+01 5.88440e+01 -9.10661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60097e+04 -1.54682e+04 -1.27129e+05 3.15585e+04 -9.55702e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 4.87462e+01 1.97639e-04 DD step 133499 load imb.: force 18.6% Step Time Lambda 133500 2670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04792e+03 1.22941e+04 2.35032e+01 7.94661e+01 -9.10885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57693e+04 -1.53794e+04 -1.26792e+05 3.15548e+04 -9.52374e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 3.33206e+00 1.91689e-04 DD step 133999 load imb.: force 19.8% Step Time Lambda 134000 2680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86101e+03 1.23977e+04 2.73433e+01 6.22887e+01 -9.14308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45039e+04 -1.51620e+04 -1.25748e+05 3.10565e+04 -9.46918e+04 Temperature Pressure (bar) Constr. rmsd 2.97071e+02 6.42187e+00 1.93699e-04 DD step 134499 load imb.: force 22.3% Step Time Lambda 134500 2690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97787e+03 1.23169e+04 2.12938e+01 5.69119e+01 -9.10897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48265e+04 -1.53751e+04 -1.25918e+05 3.18336e+04 -9.40847e+04 Temperature Pressure (bar) Constr. rmsd 3.04504e+02 2.26176e-01 1.94362e-04 DD step 134999 load imb.: force 24.5% Step Time Lambda 135000 2700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98680e+03 1.24503e+04 4.41478e+01 6.51459e+01 -9.11837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53290e+04 -1.52488e+04 -1.26215e+05 3.19537e+04 -9.42614e+04 Temperature Pressure (bar) Constr. rmsd 3.05653e+02 -3.71392e+01 2.09262e-04 DD step 135499 load imb.: force 18.5% Step Time Lambda 135500 2710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05241e+03 1.23455e+04 3.88479e+01 7.73034e+01 -9.12694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48064e+04 -1.52166e+04 -1.25778e+05 3.18522e+04 -9.39261e+04 Temperature Pressure (bar) Constr. rmsd 3.04681e+02 2.56198e+01 1.99019e-04 DD step 135999 load imb.: force 23.1% Step Time Lambda 136000 2720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33889e+03 1.25634e+04 3.73387e+01 6.88652e+01 -9.16374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.63368e+04 -1.53512e+04 -1.27317e+05 3.14926e+04 -9.58243e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 7.56575e+01 1.98808e-04 DD step 136499 load imb.: force 18.2% Step Time Lambda 136500 2730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19203e+03 1.20769e+04 3.05983e+01 6.75094e+01 -9.06542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47584e+04 -1.51654e+04 -1.25211e+05 3.13797e+04 -9.38314e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 4.92210e+01 2.02616e-04 DD step 136999 load imb.: force 19.0% Step Time Lambda 137000 2740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03445e+03 1.23559e+04 4.49546e+01 7.69938e+01 -9.10368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47398e+04 -1.52674e+04 -1.25532e+05 3.10158e+04 -9.45158e+04 Temperature Pressure (bar) Constr. rmsd 2.96681e+02 -5.64078e+01 1.85739e-04 DD step 137499 load imb.: force 23.8% Step Time Lambda 137500 2750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92574e+03 1.22776e+04 4.05790e+01 5.67506e+01 -9.11272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50768e+04 -1.53446e+04 -1.26248e+05 3.10865e+04 -9.51615e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 -1.11902e+02 1.97250e-04 DD step 137999 load imb.: force 19.1% Step Time Lambda 138000 2760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92117e+03 1.23324e+04 3.44571e+01 4.54624e+01 -9.14289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47704e+04 -1.51753e+04 -1.26041e+05 3.12390e+04 -9.48021e+04 Temperature Pressure (bar) Constr. rmsd 2.98816e+02 -5.86052e+01 1.92518e-04 DD step 138499 load imb.: force 21.8% Step Time Lambda 138500 2770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91591e+03 1.23186e+04 3.88239e+01 5.07067e+01 -9.12649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48207e+04 -1.53227e+04 -1.26084e+05 3.10093e+04 -9.50748e+04 Temperature Pressure (bar) Constr. rmsd 2.96619e+02 6.41442e+01 1.93469e-04 DD step 138999 load imb.: force 24.5% Step Time Lambda 139000 2780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03508e+03 1.20786e+04 3.30868e+01 4.51906e+01 -9.10109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46589e+04 -1.52694e+04 -1.25747e+05 3.18211e+04 -9.39262e+04 Temperature Pressure (bar) Constr. rmsd 3.04384e+02 -5.86091e+01 2.02636e-04 DD step 139499 load imb.: force 20.2% Step Time Lambda 139500 2790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00485e+03 1.23235e+04 4.25588e+01 4.84679e+01 -9.12163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45772e+04 -1.52828e+04 -1.25657e+05 3.19012e+04 -9.37558e+04 Temperature Pressure (bar) Constr. rmsd 3.05151e+02 8.51820e+00 2.02776e-04 DD step 139999 load imb.: force 21.1% Step Time Lambda 140000 2800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97852e+03 1.20715e+04 5.60009e+01 6.15193e+01 -9.13398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46121e+04 -1.51469e+04 -1.25931e+05 3.16143e+04 -9.43170e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 -2.96582e+00 2.01471e-04 DD step 140499 load imb.: force 18.3% Step Time Lambda 140500 2810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28130e+03 1.21223e+04 4.19126e+01 3.98731e+01 -9.12617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49203e+04 -1.52950e+04 -1.25992e+05 3.13913e+04 -9.46002e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 1.01984e+02 1.97296e-04 DD step 140999 load imb.: force 25.8% Step Time Lambda 141000 2820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95035e+03 1.21436e+04 3.82264e+01 5.92583e+01 -9.11982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46805e+04 -1.51156e+04 -1.25803e+05 3.17320e+04 -9.40709e+04 Temperature Pressure (bar) Constr. rmsd 3.03532e+02 5.24890e+01 2.03072e-04 DD step 141499 load imb.: force 21.1% Step Time Lambda 141500 2830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05898e+03 1.21775e+04 3.36413e+01 8.22748e+01 -9.11703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54472e+04 -1.51706e+04 -1.26436e+05 3.12567e+04 -9.51791e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 7.47573e+01 1.97878e-04 DD step 141999 load imb.: force 20.8% Step Time Lambda 142000 2840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.69720e+03 1.22058e+04 3.26556e+01 8.86536e+01 -9.14160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46498e+04 -1.51586e+04 -1.26200e+05 3.10049e+04 -9.51952e+04 Temperature Pressure (bar) Constr. rmsd 2.96577e+02 2.94987e+00 2.00286e-04 DD step 142499 load imb.: force 21.0% Step Time Lambda 142500 2850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09196e+03 1.21841e+04 4.01123e+01 3.88331e+01 -9.10867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44770e+04 -1.52615e+04 -1.25470e+05 3.14214e+04 -9.40488e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 -1.38371e+02 2.01524e-04 DD step 142999 load imb.: force 21.3% Step Time Lambda 143000 2860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21487e+03 1.22620e+04 5.04042e+01 5.67886e+01 -9.12692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53804e+04 -1.53143e+04 -1.26380e+05 3.12265e+04 -9.51533e+04 Temperature Pressure (bar) Constr. rmsd 2.98697e+02 4.54733e+01 1.95961e-04 DD step 143499 load imb.: force 21.8% Step Time Lambda 143500 2870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08707e+03 1.23961e+04 2.74717e+01 7.16272e+01 -9.04430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54564e+04 -1.53793e+04 -1.25696e+05 3.14868e+04 -9.42097e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 -2.01244e+01 1.92325e-04 DD step 143999 load imb.: force 18.5% Step Time Lambda 144000 2880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00936e+03 1.22830e+04 3.48786e+01 4.18982e+01 -9.06048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52157e+04 -1.53667e+04 -1.25818e+05 3.19254e+04 -9.38927e+04 Temperature Pressure (bar) Constr. rmsd 3.05382e+02 3.20356e+01 2.08297e-04 DD step 144499 load imb.: force 17.9% Step Time Lambda 144500 2890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23146e+03 1.24227e+04 3.60832e+01 5.89378e+01 -9.13405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51771e+04 -1.54850e+04 -1.26253e+05 3.14728e+04 -9.47805e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 -2.33079e+01 1.99464e-04 DD step 144999 load imb.: force 22.7% Step Time Lambda 145000 2900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21236e+03 1.21167e+04 2.91130e+01 7.99882e+01 -9.09090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48780e+04 -1.51694e+04 -1.25518e+05 3.15197e+04 -9.39986e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 1.57360e+02 2.01912e-04 DD step 145499 load imb.: force 22.8% Step Time Lambda 145500 2910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07419e+03 1.20997e+04 3.98138e+01 5.80667e+01 -9.06999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49840e+04 -1.52283e+04 -1.25640e+05 3.11014e+04 -9.45391e+04 Temperature Pressure (bar) Constr. rmsd 2.97500e+02 7.39302e+01 1.82500e-04 DD step 145999 load imb.: force 20.3% Step Time Lambda 146000 2920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05475e+03 1.24781e+04 2.26682e+01 6.71310e+01 -9.09802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48946e+04 -1.53081e+04 -1.25560e+05 3.12205e+04 -9.43398e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 -6.30085e+01 2.12051e-04 DD step 146499 load imb.: force 20.4% Step Time Lambda 146500 2930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01505e+03 1.20908e+04 2.28379e+01 6.44711e+01 -9.12104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47090e+04 -1.52313e+04 -1.25957e+05 3.11532e+04 -9.48042e+04 Temperature Pressure (bar) Constr. rmsd 2.97996e+02 4.25209e+00 1.88568e-04 DD step 146999 load imb.: force 18.6% Step Time Lambda 147000 2940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00620e+03 1.21429e+04 4.83834e+01 5.66923e+01 -9.17378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40863e+04 -1.51249e+04 -1.25695e+05 3.05981e+04 -9.50967e+04 Temperature Pressure (bar) Constr. rmsd 2.92686e+02 -4.47783e+01 1.88339e-04 DD step 147499 load imb.: force 22.5% Step Time Lambda 147500 2950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42870e+03 1.22711e+04 2.21597e+01 5.82742e+01 -9.13283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49997e+04 -1.53693e+04 -1.25917e+05 3.15851e+04 -9.43319e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 -3.27990e+01 1.92786e-04 DD step 147999 load imb.: force 19.1% Step Time Lambda 148000 2960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91825e+03 1.21080e+04 3.93108e+01 6.82021e+01 -9.14070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44113e+04 -1.50944e+04 -1.25779e+05 3.19932e+04 -9.37859e+04 Temperature Pressure (bar) Constr. rmsd 3.06030e+02 -5.55025e+01 1.98954e-04 DD step 148499 load imb.: force 17.9% Step Time Lambda 148500 2970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94820e+03 1.23885e+04 2.24929e+01 7.17900e+01 -9.06706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48696e+04 -1.52003e+04 -1.25310e+05 3.12712e+04 -9.40384e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 3.20221e+01 1.98553e-04 DD step 148999 load imb.: force 16.0% Step Time Lambda 149000 2980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22655e+03 1.23601e+04 2.40250e+01 7.02437e+01 -9.10319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53247e+04 -1.54545e+04 -1.26130e+05 3.18724e+04 -9.42577e+04 Temperature Pressure (bar) Constr. rmsd 3.04875e+02 -2.79333e+01 2.02711e-04 DD step 149499 load imb.: force 20.0% Step Time Lambda 149500 2990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11939e+03 1.23176e+04 2.69512e+01 5.70516e+01 -9.06000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50872e+04 -1.53726e+04 -1.25539e+05 3.11595e+04 -9.43794e+04 Temperature Pressure (bar) Constr. rmsd 2.98055e+02 7.71406e+01 1.90113e-04 DD step 149999 load imb.: force 21.9% Step Time Lambda 150000 3000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03141e+03 1.21943e+04 4.06132e+01 7.40081e+01 -9.12615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49092e+04 -1.52939e+04 -1.26124e+05 3.12218e+04 -9.49025e+04 Temperature Pressure (bar) Constr. rmsd 2.98651e+02 7.72396e+01 1.96268e-04 DD step 150499 load imb.: force 19.5% Step Time Lambda 150500 3010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10545e+03 1.21175e+04 2.32791e+01 3.93271e+01 -9.16145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48506e+04 -1.50898e+04 -1.26269e+05 3.14237e+04 -9.48456e+04 Temperature Pressure (bar) Constr. rmsd 3.00583e+02 -3.32234e+00 1.90388e-04 DD step 150999 load imb.: force 18.2% Step Time Lambda 151000 3020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95308e+03 1.22550e+04 2.97729e+01 6.91885e+01 -9.06660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51783e+04 -1.52943e+04 -1.25832e+05 3.12345e+04 -9.45972e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 -2.45693e+01 2.01204e-04 DD step 151499 load imb.: force 19.6% Step Time Lambda 151500 3030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93834e+03 1.24864e+04 2.76540e+01 8.54620e+01 -9.08462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51096e+04 -1.53203e+04 -1.25738e+05 3.18526e+04 -9.38857e+04 Temperature Pressure (bar) Constr. rmsd 3.04686e+02 -1.38737e+01 2.02274e-04 DD step 151999 load imb.: force 18.8% Step Time Lambda 152000 3040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94842e+03 1.23469e+04 3.38186e+01 6.19649e+01 -9.08942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50459e+04 -1.52868e+04 -1.25836e+05 3.15200e+04 -9.43158e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 3.32822e+01 1.95631e-04 DD step 152499 load imb.: force 22.9% Step Time Lambda 152500 3050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15696e+03 1.21636e+04 2.52216e+01 6.29740e+01 -9.05571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48770e+04 -1.53095e+04 -1.25335e+05 3.15929e+04 -9.37420e+04 Temperature Pressure (bar) Constr. rmsd 3.02201e+02 -5.48327e+00 1.97913e-04 DD step 152999 load imb.: force 19.2% Step Time Lambda 153000 3060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03015e+03 1.20899e+04 2.96771e+01 4.55438e+01 -9.12601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51027e+04 -1.52564e+04 -1.26424e+05 3.14768e+04 -9.49470e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 2.34878e+01 1.97162e-04 DD step 153499 load imb.: force 22.1% Step Time Lambda 153500 3070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10188e+03 1.22663e+04 3.85869e+01 6.02368e+01 -9.14405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50920e+04 -1.53587e+04 -1.26424e+05 3.16951e+04 -9.47291e+04 Temperature Pressure (bar) Constr. rmsd 3.03179e+02 -6.96621e+01 1.92668e-04 DD step 153999 load imb.: force 20.3% Step Time Lambda 154000 3080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93031e+03 1.23939e+04 3.73968e+01 6.15198e+01 -9.10109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49154e+04 -1.53642e+04 -1.25867e+05 3.14078e+04 -9.44596e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -2.03629e+01 1.93286e-04 DD step 154499 load imb.: force 21.1% Step Time Lambda 154500 3090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00920e+03 1.21828e+04 2.30982e+01 5.77826e+01 -9.15806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39410e+04 -1.51596e+04 -1.25408e+05 3.17847e+04 -9.36237e+04 Temperature Pressure (bar) Constr. rmsd 3.04036e+02 1.07884e+01 2.03277e-04 DD step 154999 load imb.: force 21.5% Step Time Lambda 155000 3100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20898e+03 1.22038e+04 3.16681e+01 4.40479e+01 -9.09728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44696e+04 -1.53297e+04 -1.25284e+05 3.16852e+04 -9.35984e+04 Temperature Pressure (bar) Constr. rmsd 3.03085e+02 4.25719e+01 1.96198e-04 DD step 155499 load imb.: force 19.1% Step Time Lambda 155500 3110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98764e+03 1.24293e+04 3.50018e+01 5.67625e+01 -9.11389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49089e+04 -1.52932e+04 -1.25832e+05 3.12243e+04 -9.46080e+04 Temperature Pressure (bar) Constr. rmsd 2.98676e+02 3.36910e+01 1.94208e-04 DD step 155999 load imb.: force 18.8% Step Time Lambda 156000 3120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72242e+03 1.21423e+04 3.15685e+01 6.36876e+01 -9.11260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44697e+04 -1.50069e+04 -1.25643e+05 3.14502e+04 -9.41924e+04 Temperature Pressure (bar) Constr. rmsd 3.00836e+02 5.65569e+01 1.91112e-04 DD step 156499 load imb.: force 22.7% Step Time Lambda 156500 3130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10382e+03 1.23621e+04 2.55956e+01 6.96349e+01 -9.13678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56540e+04 -1.52540e+04 -1.26715e+05 3.13017e+04 -9.54129e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 -1.24548e+00 2.10156e-04 DD step 156999 load imb.: force 16.7% Step Time Lambda 157000 3140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03787e+03 1.22905e+04 2.75035e+01 5.95470e+01 -9.13790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45291e+04 -1.52443e+04 -1.25737e+05 3.06658e+04 -9.50712e+04 Temperature Pressure (bar) Constr. rmsd 2.93334e+02 6.20071e+01 1.88450e-04 DD step 157499 load imb.: force 20.4% Step Time Lambda 157500 3150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03716e+03 1.22518e+04 5.00147e+01 4.68109e+01 -9.11010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46493e+04 -1.53634e+04 -1.25728e+05 3.13074e+04 -9.44205e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 5.07910e+01 1.97664e-04 DD step 157999 load imb.: force 18.2% Step Time Lambda 158000 3160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17860e+03 1.22907e+04 2.17135e+01 5.32473e+01 -9.06888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51840e+04 -1.54683e+04 -1.25797e+05 3.12836e+04 -9.45131e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 1.13439e+02 1.94780e-04 DD step 158499 load imb.: force 23.4% Step Time Lambda 158500 3170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13343e+03 1.23495e+04 2.84099e+01 6.89572e+01 -9.10491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52945e+04 -1.53110e+04 -1.26074e+05 3.14813e+04 -9.45930e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 6.86455e+00 1.90926e-04 DD step 158999 load imb.: force 20.2% Step Time Lambda 159000 3180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04897e+03 1.25926e+04 3.76834e+01 6.32620e+01 -9.12989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48726e+04 -1.53795e+04 -1.25809e+05 3.16632e+04 -9.41453e+04 Temperature Pressure (bar) Constr. rmsd 3.02874e+02 1.51956e+00 1.97865e-04 DD step 159499 load imb.: force 20.2% Step Time Lambda 159500 3190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91665e+03 1.21875e+04 3.43249e+01 5.47119e+01 -9.12549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46041e+04 -1.53093e+04 -1.25975e+05 3.12049e+04 -9.47702e+04 Temperature Pressure (bar) Constr. rmsd 2.98490e+02 2.66985e+01 2.02902e-04 DD step 159999 load imb.: force 17.1% Step Time Lambda 160000 3200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05120e+03 1.22384e+04 3.66239e+01 5.84044e+01 -9.10543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49332e+04 -1.53384e+04 -1.25941e+05 3.12752e+04 -9.46660e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 -6.90390e+01 2.01210e-04 DD step 160499 load imb.: force 20.4% Step Time Lambda 160500 3210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07626e+03 1.23229e+04 5.03905e+01 4.82873e+01 -9.12236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46355e+04 -1.53360e+04 -1.25697e+05 3.10765e+04 -9.46208e+04 Temperature Pressure (bar) Constr. rmsd 2.97262e+02 -1.86157e+01 1.89446e-04 DD step 160999 load imb.: force 21.0% Step Time Lambda 161000 3220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16834e+03 1.23904e+04 3.90840e+01 7.74188e+01 -9.09236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51154e+04 -1.54080e+04 -1.25772e+05 3.09233e+04 -9.48485e+04 Temperature Pressure (bar) Constr. rmsd 2.95796e+02 6.00654e+01 1.80348e-04 DD step 161499 load imb.: force 21.0% Step Time Lambda 161500 3230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97751e+03 1.22263e+04 4.77375e+01 9.03520e+01 -9.14049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46029e+04 -1.52964e+04 -1.25962e+05 3.20971e+04 -9.38652e+04 Temperature Pressure (bar) Constr. rmsd 3.07024e+02 5.69831e+01 1.98477e-04 DD step 161999 load imb.: force 20.1% Step Time Lambda 162000 3240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20264e+03 1.22395e+04 3.61678e+01 5.98147e+01 -9.13944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48861e+04 -1.53094e+04 -1.26052e+05 3.12965e+04 -9.47553e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 -7.91436e+01 1.92079e-04 DD step 162499 load imb.: force 18.9% Step Time Lambda 162500 3250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05291e+03 1.22447e+04 4.08027e+01 6.08757e+01 -9.13824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48252e+04 -1.53381e+04 -1.26146e+05 3.08815e+04 -9.52650e+04 Temperature Pressure (bar) Constr. rmsd 2.95397e+02 -8.90044e+01 1.87268e-04 DD step 162999 load imb.: force 17.1% Step Time Lambda 163000 3260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16215e+03 1.23149e+04 3.35439e+01 6.58575e+01 -9.07520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50476e+04 -1.54085e+04 -1.25632e+05 3.14449e+04 -9.41867e+04 Temperature Pressure (bar) Constr. rmsd 3.00786e+02 9.37029e+00 2.08818e-04 DD step 163499 load imb.: force 18.9% Step Time Lambda 163500 3270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83519e+03 1.22082e+04 2.59573e+01 6.34612e+01 -9.08216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52175e+04 -1.53479e+04 -1.26254e+05 3.06237e+04 -9.56304e+04 Temperature Pressure (bar) Constr. rmsd 2.92931e+02 -1.96775e+01 1.88479e-04 DD step 163999 load imb.: force 18.3% Step Time Lambda 164000 3280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92104e+03 1.21401e+04 3.23839e+01 6.25284e+01 -9.09760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43883e+04 -1.52446e+04 -1.25453e+05 3.17349e+04 -9.37180e+04 Temperature Pressure (bar) Constr. rmsd 3.03560e+02 9.19250e+00 1.91568e-04 DD step 164499 load imb.: force 19.4% Step Time Lambda 164500 3290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86540e+03 1.21949e+04 4.68338e+01 5.48959e+01 -9.10336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49361e+04 -1.51585e+04 -1.25966e+05 3.16039e+04 -9.43624e+04 Temperature Pressure (bar) Constr. rmsd 3.02307e+02 4.69298e+01 1.96428e-04 DD step 164999 load imb.: force 20.3% Step Time Lambda 165000 3300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99784e+03 1.22541e+04 5.03583e+01 7.32137e+01 -9.12197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50738e+04 -1.52999e+04 -1.26218e+05 3.19199e+04 -9.42980e+04 Temperature Pressure (bar) Constr. rmsd 3.05329e+02 3.66753e+01 1.88565e-04 DD step 165499 load imb.: force 19.9% Step Time Lambda 165500 3310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10478e+03 1.23833e+04 2.82284e+01 1.00298e+02 -9.07924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52372e+04 -1.53217e+04 -1.25735e+05 3.11460e+04 -9.45887e+04 Temperature Pressure (bar) Constr. rmsd 2.97927e+02 2.70311e-01 1.97365e-04 DD step 165999 load imb.: force 15.4% Step Time Lambda 166000 3320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13913e+03 1.22728e+04 4.34218e+01 6.41710e+01 -9.11817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44456e+04 -1.52356e+04 -1.25343e+05 3.14118e+04 -9.39315e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 1.90191e+01 1.88322e-04 DD step 166499 load imb.: force 20.9% Step Time Lambda 166500 3330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26499e+03 1.21169e+04 2.82820e+01 6.58242e+01 -9.09432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44416e+04 -1.52256e+04 -1.25134e+05 3.09727e+04 -9.41617e+04 Temperature Pressure (bar) Constr. rmsd 2.96269e+02 3.10107e+01 1.98217e-04 DD step 166999 load imb.: force 17.5% Step Time Lambda 167000 3340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13967e+03 1.21772e+04 3.25980e+01 7.51451e+01 -9.14997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48124e+04 -1.52282e+04 -1.26116e+05 3.13402e+04 -9.47754e+04 Temperature Pressure (bar) Constr. rmsd 2.99784e+02 2.23573e+01 1.87399e-04 DD step 167499 load imb.: force 24.2% Step Time Lambda 167500 3350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07348e+03 1.22034e+04 2.22378e+01 7.37268e+01 -9.10447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51505e+04 -1.52947e+04 -1.26117e+05 3.08472e+04 -9.52698e+04 Temperature Pressure (bar) Constr. rmsd 2.95068e+02 3.81507e+01 1.91103e-04 DD step 167999 load imb.: force 16.7% Step Time Lambda 168000 3360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06362e+03 1.23947e+04 3.58742e+01 5.44590e+01 -9.11241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46408e+04 -1.52567e+04 -1.25473e+05 3.13379e+04 -9.41352e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 8.42514e+00 1.95981e-04 DD step 168499 load imb.: force 22.8% Step Time Lambda 168500 3370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05831e+03 1.19475e+04 3.95077e+01 7.28659e+01 -9.11054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43908e+04 -1.53155e+04 -1.25693e+05 3.14088e+04 -9.42846e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 1.90389e+01 1.90083e-04 DD step 168999 load imb.: force 16.9% Step Time Lambda 169000 3380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10716e+03 1.22060e+04 2.58470e+01 7.24678e+01 -9.16521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48766e+04 -1.52140e+04 -1.26331e+05 3.11860e+04 -9.51453e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 -7.30219e+01 1.93283e-04 DD step 169499 load imb.: force 18.8% Step Time Lambda 169500 3390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94524e+03 1.21358e+04 2.96913e+01 5.10987e+01 -9.12882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47186e+04 -1.52373e+04 -1.26082e+05 3.14080e+04 -9.46744e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 -2.57751e+01 1.93246e-04 DD step 169999 load imb.: force 18.5% Step Time Lambda 170000 3400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05470e+03 1.22329e+04 2.71962e+01 7.89560e+01 -9.10575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48749e+04 -1.52664e+04 -1.25805e+05 3.16936e+04 -9.41113e+04 Temperature Pressure (bar) Constr. rmsd 3.03165e+02 -1.49616e+01 2.01864e-04 DD step 170499 load imb.: force 20.9% Step Time Lambda 170500 3410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91251e+03 1.20001e+04 1.66816e+01 6.22308e+01 -9.10172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52117e+04 -1.51561e+04 -1.26394e+05 3.11804e+04 -9.52131e+04 Temperature Pressure (bar) Constr. rmsd 2.98256e+02 5.67377e+01 1.95958e-04 DD step 170999 load imb.: force 22.2% Step Time Lambda 171000 3420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98057e+03 1.22597e+04 3.30975e+01 5.64044e+01 -9.17711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45977e+04 -1.52075e+04 -1.26247e+05 3.11188e+04 -9.51278e+04 Temperature Pressure (bar) Constr. rmsd 2.97666e+02 -4.51468e+00 1.94145e-04 DD step 171499 load imb.: force 19.5% Step Time Lambda 171500 3430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00674e+03 1.23311e+04 3.10804e+01 7.27467e+01 -9.10231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51451e+04 -1.53370e+04 -1.26064e+05 3.09722e+04 -9.50914e+04 Temperature Pressure (bar) Constr. rmsd 2.96264e+02 6.89866e+01 1.92542e-04 DD step 171999 load imb.: force 20.2% Step Time Lambda 172000 3440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22339e+03 1.23447e+04 5.35539e+01 5.99681e+01 -9.09772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49297e+04 -1.52873e+04 -1.25513e+05 3.20772e+04 -9.34354e+04 Temperature Pressure (bar) Constr. rmsd 3.06834e+02 5.79006e+01 2.07850e-04 DD step 172499 load imb.: force 22.7% Step Time Lambda 172500 3450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03513e+03 1.23503e+04 1.55997e+01 6.00295e+01 -9.12903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41671e+04 -1.51846e+04 -1.25181e+05 3.18111e+04 -9.33699e+04 Temperature Pressure (bar) Constr. rmsd 3.04289e+02 -9.97077e+00 2.00655e-04 DD step 172999 load imb.: force 18.9% Step Time Lambda 173000 3460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99975e+03 1.23284e+04 3.66685e+01 5.32046e+01 -9.11507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46315e+04 -1.51634e+04 -1.25528e+05 3.16510e+04 -9.38766e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 1.76150e+01 2.04745e-04 DD step 173499 load imb.: force 17.9% Step Time Lambda 173500 3470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12745e+03 1.22647e+04 2.97804e+01 5.26944e+01 -9.07582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55298e+04 -1.53071e+04 -1.26120e+05 3.15559e+04 -9.45645e+04 Temperature Pressure (bar) Constr. rmsd 3.01848e+02 -9.32652e-01 1.99128e-04 DD step 173999 load imb.: force 20.8% Step Time Lambda 174000 3480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93111e+03 1.23512e+04 3.93156e+01 6.08887e+01 -9.05670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51583e+04 -1.52137e+04 -1.25556e+05 3.15275e+04 -9.40289e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 7.84254e+01 2.01223e-04 DD step 174499 load imb.: force 19.4% Step Time Lambda 174500 3490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17160e+03 1.24187e+04 3.04396e+01 4.32300e+01 -9.11339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51779e+04 -1.52390e+04 -1.25887e+05 3.17436e+04 -9.41433e+04 Temperature Pressure (bar) Constr. rmsd 3.03643e+02 1.89090e+01 2.03657e-04 DD step 174999 load imb.: force 19.7% Step Time Lambda 175000 3500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23213e+03 1.22486e+04 4.66462e+01 7.96511e+01 -9.06962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51174e+04 -1.53030e+04 -1.25510e+05 3.12826e+04 -9.42270e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 -4.06140e+01 1.98459e-04 DD step 175499 load imb.: force 18.5% Step Time Lambda 175500 3510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99329e+03 1.19816e+04 3.05781e+01 6.71284e+01 -9.14601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45293e+04 -1.51725e+04 -1.26089e+05 3.16432e+04 -9.44461e+04 Temperature Pressure (bar) Constr. rmsd 3.02682e+02 6.82474e+00 1.93380e-04 DD step 175999 load imb.: force 19.6% Step Time Lambda 176000 3520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97263e+03 1.22392e+04 4.83753e+01 8.92651e+01 -9.09707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46452e+04 -1.51831e+04 -1.25450e+05 3.15559e+04 -9.38938e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 -2.82572e+01 1.91061e-04 DD step 176499 load imb.: force 22.7% Step Time Lambda 176500 3530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94556e+03 1.21752e+04 3.69502e+01 7.37309e+01 -9.11341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47068e+04 -1.53037e+04 -1.25913e+05 3.15468e+04 -9.43663e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 1.37634e+01 1.97150e-04 DD step 176999 load imb.: force 18.3% Step Time Lambda 177000 3540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95588e+03 1.21592e+04 3.36551e+01 7.52897e+01 -9.13019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41666e+04 -1.51827e+04 -1.25427e+05 3.15360e+04 -9.38912e+04 Temperature Pressure (bar) Constr. rmsd 3.01657e+02 -4.33179e+01 1.96562e-04 DD step 177499 load imb.: force 19.5% Step Time Lambda 177500 3550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06471e+03 1.21879e+04 2.95400e+01 7.33017e+01 -9.14659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52883e+04 -1.53067e+04 -1.26705e+05 3.12477e+04 -9.54577e+04 Temperature Pressure (bar) Constr. rmsd 2.98900e+02 -3.96417e+01 1.90949e-04 DD step 177999 load imb.: force 18.7% Step Time Lambda 178000 3560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05373e+03 1.22880e+04 2.82987e+01 6.38198e+01 -9.05763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51217e+04 -1.53463e+04 -1.25610e+05 3.14028e+04 -9.42076e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 -1.52632e+00 1.98264e-04 DD step 178499 load imb.: force 19.7% Step Time Lambda 178500 3570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91027e+03 1.23331e+04 3.63894e+01 5.93861e+01 -9.06520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49117e+04 -1.52151e+04 -1.25440e+05 3.12326e+04 -9.42070e+04 Temperature Pressure (bar) Constr. rmsd 2.98755e+02 -6.59218e+01 2.04917e-04 DD step 178999 load imb.: force 21.5% Step Time Lambda 179000 3580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04562e+03 1.22579e+04 3.19192e+01 5.64534e+01 -9.12029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50452e+04 -1.52815e+04 -1.26138e+05 3.11883e+04 -9.49494e+04 Temperature Pressure (bar) Constr. rmsd 2.98331e+02 4.09124e+01 1.94854e-04 DD step 179499 load imb.: force 17.1% Step Time Lambda 179500 3590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02521e+03 1.20969e+04 3.05380e+01 5.63115e+01 -9.15181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48190e+04 -1.51453e+04 -1.26273e+05 3.14396e+04 -9.48338e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 9.30870e+01 1.90305e-04 DD step 179999 load imb.: force 23.3% Step Time Lambda 180000 3600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10709e+03 1.21601e+04 2.33065e+01 5.33406e+01 -9.13324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47154e+04 -1.51555e+04 -1.25859e+05 3.15090e+04 -9.43504e+04 Temperature Pressure (bar) Constr. rmsd 3.01399e+02 1.38714e+01 1.81548e-04 DD step 180499 load imb.: force 19.9% Step Time Lambda 180500 3610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04419e+03 1.23786e+04 2.30691e+01 4.96131e+01 -9.11631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49104e+04 -1.54032e+04 -1.25981e+05 3.13888e+04 -9.45925e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 3.68838e+01 1.98072e-04 DD step 180999 load imb.: force 19.2% Step Time Lambda 181000 3620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00935e+03 1.22527e+04 2.04955e+01 6.74911e+01 -9.08392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49716e+04 -1.52181e+04 -1.25679e+05 3.13289e+04 -9.43499e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 1.02048e+01 2.03250e-04 DD step 181499 load imb.: force 19.9% Step Time Lambda 181500 3630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18306e+03 1.23764e+04 3.05930e+01 6.91358e+01 -9.16742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50980e+04 -1.54374e+04 -1.26550e+05 3.09965e+04 -9.55539e+04 Temperature Pressure (bar) Constr. rmsd 2.96497e+02 2.69633e+01 1.99102e-04 DD step 181999 load imb.: force 19.4% Step Time Lambda 182000 3640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02107e+03 1.23362e+04 3.38688e+01 6.00853e+01 -9.12783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48667e+04 -1.54199e+04 -1.26114e+05 3.11172e+04 -9.49966e+04 Temperature Pressure (bar) Constr. rmsd 2.97651e+02 8.95027e+01 2.06311e-04 DD step 182499 load imb.: force 20.7% Step Time Lambda 182500 3650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94509e+03 1.22523e+04 3.33137e+01 5.59718e+01 -9.11003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49977e+04 -1.54221e+04 -1.26233e+05 3.11157e+04 -9.51178e+04 Temperature Pressure (bar) Constr. rmsd 2.97637e+02 -7.06583e+00 1.93015e-04 DD step 182999 load imb.: force 24.3% Step Time Lambda 183000 3660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01236e+03 1.21405e+04 2.58385e+01 7.49072e+01 -9.08014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42210e+04 -1.52674e+04 -1.25036e+05 3.15658e+04 -9.34704e+04 Temperature Pressure (bar) Constr. rmsd 3.01942e+02 3.11586e+01 1.89245e-04 DD step 183499 load imb.: force 21.1% Step Time Lambda 183500 3670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20234e+03 1.19798e+04 2.45379e+01 6.85785e+01 -9.11540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41423e+04 -1.52044e+04 -1.25225e+05 3.17916e+04 -9.34338e+04 Temperature Pressure (bar) Constr. rmsd 3.04102e+02 5.06663e+01 1.96888e-04 DD step 183999 load imb.: force 20.5% Step Time Lambda 184000 3680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01035e+03 1.21494e+04 2.41524e+01 7.31801e+01 -9.11840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42499e+04 -1.52653e+04 -1.25442e+05 3.12437e+04 -9.41984e+04 Temperature Pressure (bar) Constr. rmsd 2.98861e+02 8.34631e+01 1.96849e-04 DD step 184499 load imb.: force 23.4% Step Time Lambda 184500 3690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83850e+03 1.21916e+04 1.58317e+01 5.10289e+01 -9.06564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45503e+04 -1.52367e+04 -1.25346e+05 3.13465e+04 -9.40000e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 -5.78064e+01 1.96185e-04 DD step 184999 load imb.: force 19.3% Step Time Lambda 185000 3700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14591e+03 1.21849e+04 3.60553e+01 6.64656e+01 -9.12312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49337e+04 -1.52781e+04 -1.26010e+05 3.17495e+04 -9.42601e+04 Temperature Pressure (bar) Constr. rmsd 3.03700e+02 -9.32979e+01 1.92238e-04 DD step 185499 load imb.: force 18.1% Step Time Lambda 185500 3710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05940e+03 1.22135e+04 4.84233e+01 5.51791e+01 -9.10014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49041e+04 -1.52854e+04 -1.25814e+05 3.15191e+04 -9.42953e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 -5.34071e+01 1.96358e-04 DD step 185999 load imb.: force 20.8% Step Time Lambda 186000 3720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08361e+03 1.23549e+04 2.93746e+01 6.32788e+01 -9.13288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52386e+04 -1.52740e+04 -1.26310e+05 3.11990e+04 -9.51112e+04 Temperature Pressure (bar) Constr. rmsd 2.98434e+02 -6.28355e+01 1.92716e-04 DD step 186499 load imb.: force 23.2% Step Time Lambda 186500 3730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04687e+03 1.23477e+04 4.64796e+01 5.82943e+01 -9.09931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52699e+04 -1.53005e+04 -1.26064e+05 3.18504e+04 -9.42137e+04 Temperature Pressure (bar) Constr. rmsd 3.04664e+02 1.82048e+01 1.93302e-04 DD step 186999 load imb.: force 18.0% Step Time Lambda 187000 3740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23827e+03 1.21110e+04 2.70372e+01 6.75957e+01 -9.11870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45337e+04 -1.52190e+04 -1.25496e+05 3.14910e+04 -9.40047e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 -3.28494e+01 1.99263e-04 DD step 187499 load imb.: force 21.0% Step Time Lambda 187500 3750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08534e+03 1.20996e+04 4.06962e+01 5.01902e+01 -9.11091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43823e+04 -1.52530e+04 -1.25469e+05 3.12042e+04 -9.42644e+04 Temperature Pressure (bar) Constr. rmsd 2.98483e+02 -7.67695e+00 1.98894e-04 DD step 187999 load imb.: force 21.6% Step Time Lambda 188000 3760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17639e+03 1.23151e+04 4.49108e+01 7.11963e+01 -9.07040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51469e+04 -1.52609e+04 -1.25504e+05 3.16833e+04 -9.38208e+04 Temperature Pressure (bar) Constr. rmsd 3.03066e+02 1.35916e+02 2.16151e-04 DD step 188499 load imb.: force 19.3% Step Time Lambda 188500 3770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02685e+03 1.23175e+04 3.60718e+01 1.10751e+02 -9.07390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46562e+04 -1.51862e+04 -1.25090e+05 3.10923e+04 -9.39979e+04 Temperature Pressure (bar) Constr. rmsd 2.97413e+02 8.22141e+00 1.99061e-04 DD step 188999 load imb.: force 22.3% Step Time Lambda 189000 3780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96626e+03 1.23342e+04 3.57315e+01 5.29493e+01 -9.09216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47235e+04 -1.52459e+04 -1.25502e+05 3.20482e+04 -9.34537e+04 Temperature Pressure (bar) Constr. rmsd 3.06556e+02 -8.84563e+00 2.14668e-04 DD step 189499 load imb.: force 24.2% Step Time Lambda 189500 3790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13233e+03 1.21860e+04 3.56817e+01 6.05415e+01 -9.13608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45115e+04 -1.52482e+04 -1.25706e+05 3.07138e+04 -9.49922e+04 Temperature Pressure (bar) Constr. rmsd 2.93793e+02 -5.74771e+01 1.94911e-04 DD step 189999 load imb.: force 22.4% Step Time Lambda 190000 3800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10292e+03 1.25466e+04 2.82234e+01 6.78914e+01 -9.08864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53862e+04 -1.54859e+04 -1.26013e+05 3.15202e+04 -9.44926e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 -6.29854e+01 2.05639e-04 DD step 190499 load imb.: force 21.0% Step Time Lambda 190500 3810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16617e+03 1.23373e+04 3.21077e+01 5.84161e+01 -9.16611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45476e+04 -1.52889e+04 -1.25904e+05 3.09825e+04 -9.49211e+04 Temperature Pressure (bar) Constr. rmsd 2.96363e+02 -6.36686e+00 1.95754e-04 DD step 190999 load imb.: force 19.1% Step Time Lambda 191000 3820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97125e+03 1.21864e+04 1.77915e+01 5.73748e+01 -9.08060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49494e+04 -1.52762e+04 -1.25799e+05 3.15343e+04 -9.42644e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 4.90484e+01 1.97817e-04 DD step 191499 load imb.: force 19.9% Step Time Lambda 191500 3830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05751e+03 1.22459e+04 3.41851e+01 4.43375e+01 -9.10631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47977e+04 -1.52618e+04 -1.25741e+05 3.16168e+04 -9.41239e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 6.51949e+01 1.98135e-04 DD step 191999 load imb.: force 22.4% Step Time Lambda 192000 3840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14761e+03 1.21066e+04 3.92348e+01 4.42033e+01 -9.06150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51534e+04 -1.52379e+04 -1.25669e+05 3.14477e+04 -9.42210e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 6.01343e+01 2.08652e-04 DD step 192499 load imb.: force 18.0% Step Time Lambda 192500 3850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85682e+03 1.20629e+04 2.33484e+01 4.66431e+01 -9.15945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42045e+04 -1.51136e+04 -1.25923e+05 3.10162e+04 -9.49066e+04 Temperature Pressure (bar) Constr. rmsd 2.96685e+02 6.22070e+01 1.95589e-04 DD step 192999 load imb.: force 19.7% Step Time Lambda 193000 3860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94047e+03 1.22450e+04 4.24573e+01 3.90946e+01 -9.14034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51725e+04 -1.52513e+04 -1.26560e+05 3.13527e+04 -9.52075e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 -3.03678e+01 1.95497e-04 DD step 193499 load imb.: force 19.6% Step Time Lambda 193500 3870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05738e+03 1.22551e+04 2.15323e+01 5.49585e+01 -9.07079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48156e+04 -1.52491e+04 -1.25384e+05 3.08631e+04 -9.45204e+04 Temperature Pressure (bar) Constr. rmsd 2.95221e+02 1.78725e+01 1.99888e-04 DD step 193999 load imb.: force 19.3% Step Time Lambda 194000 3880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18650e+03 1.22474e+04 2.42059e+01 5.80635e+01 -9.10693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44616e+04 -1.53736e+04 -1.25388e+05 3.13409e+04 -9.40473e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 -7.45227e+01 2.05749e-04 DD step 194499 load imb.: force 19.1% Step Time Lambda 194500 3890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11278e+03 1.20664e+04 3.52633e+01 6.62968e+01 -9.06554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50388e+04 -1.52867e+04 -1.25700e+05 3.09717e+04 -9.47284e+04 Temperature Pressure (bar) Constr. rmsd 2.96259e+02 -4.28642e+01 1.89794e-04 DD step 194999 load imb.: force 17.6% Step Time Lambda 195000 3900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14803e+03 1.25296e+04 3.98360e+01 4.24056e+01 -9.07901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51109e+04 -1.54137e+04 -1.25555e+05 3.16620e+04 -9.38928e+04 Temperature Pressure (bar) Constr. rmsd 3.02862e+02 -9.57987e+01 2.00204e-04 DD step 195499 load imb.: force 20.5% Step Time Lambda 195500 3910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04788e+03 1.22415e+04 3.83302e+01 6.50433e+01 -9.15303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47560e+04 -1.51999e+04 -1.26093e+05 3.08791e+04 -9.52142e+04 Temperature Pressure (bar) Constr. rmsd 2.95374e+02 -3.62337e+01 1.91045e-04 DD step 195999 load imb.: force 20.5% Step Time Lambda 196000 3920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31729e+03 1.20831e+04 4.61362e+01 5.27161e+01 -9.17081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44825e+04 -1.52231e+04 -1.25915e+05 3.15221e+04 -9.43924e+04 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 -9.56640e+00 1.96651e-04 DD step 196499 load imb.: force 17.8% Step Time Lambda 196500 3930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02904e+03 1.23065e+04 2.45583e+01 4.75123e+01 -9.07015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53191e+04 -1.51965e+04 -1.25810e+05 3.09504e+04 -9.48592e+04 Temperature Pressure (bar) Constr. rmsd 2.96056e+02 3.19204e+01 1.98353e-04 DD step 196999 load imb.: force 24.0% Step Time Lambda 197000 3940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17743e+03 1.22015e+04 2.86149e+01 5.62553e+01 -9.06964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45997e+04 -1.52792e+04 -1.25112e+05 3.16543e+04 -9.34573e+04 Temperature Pressure (bar) Constr. rmsd 3.02788e+02 -1.80215e+01 1.86309e-04 DD step 197499 load imb.: force 17.7% Step Time Lambda 197500 3950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13545e+03 1.23473e+04 3.74628e+01 4.58292e+01 -9.15003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49622e+04 -1.54455e+04 -1.26342e+05 3.20166e+04 -9.43254e+04 Temperature Pressure (bar) Constr. rmsd 3.06254e+02 8.45223e+01 2.11959e-04 DD step 197999 load imb.: force 22.1% Step Time Lambda 198000 3960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09899e+03 1.23390e+04 3.50638e+01 6.50835e+01 -9.10778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49286e+04 -1.52721e+04 -1.25740e+05 3.11545e+04 -9.45857e+04 Temperature Pressure (bar) Constr. rmsd 2.98008e+02 3.68163e+00 1.97501e-04 DD step 198499 load imb.: force 18.3% Step Time Lambda 198500 3970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07271e+03 1.23728e+04 2.33694e+01 6.28005e+01 -9.03734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55427e+04 -1.54519e+04 -1.25836e+05 3.14844e+04 -9.43519e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 1.67973e+01 2.10249e-04 DD step 198999 load imb.: force 21.7% Step Time Lambda 199000 3980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10332e+03 1.21591e+04 4.08384e+01 6.23658e+01 -9.10148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47741e+04 -1.52839e+04 -1.25707e+05 3.13607e+04 -9.43464e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 2.23190e+01 1.89304e-04 DD step 199499 load imb.: force 18.7% Step Time Lambda 199500 3990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00256e+03 1.23792e+04 3.29234e+01 4.40214e+01 -9.07199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50900e+04 -1.53138e+04 -1.25665e+05 3.16238e+04 -9.40411e+04 Temperature Pressure (bar) Constr. rmsd 3.02497e+02 9.31505e+01 2.04303e-04 DD step 199999 load imb.: force 18.4% Step Time Lambda 200000 4000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09807e+03 1.21970e+04 1.90117e+01 7.12666e+01 -9.07254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44917e+04 -1.52107e+04 -1.25043e+05 3.14440e+04 -9.35985e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 4.47325e+01 1.96881e-04 DD step 200499 load imb.: force 17.2% Step Time Lambda 200500 4010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08455e+03 1.18695e+04 2.37927e+01 5.24452e+01 -9.14858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38279e+04 -1.51984e+04 -1.25482e+05 3.15841e+04 -9.38977e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 -3.72037e+01 1.98275e-04 DD step 200999 load imb.: force 20.5% Step Time Lambda 201000 4020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99766e+03 1.20916e+04 3.39225e+01 5.35669e+01 -9.15522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44572e+04 -1.52252e+04 -1.26058e+05 3.15102e+04 -9.45476e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 7.62618e+01 1.93252e-04 DD step 201499 load imb.: force 22.2% Step Time Lambda 201500 4030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20031e+03 1.19252e+04 3.58872e+01 4.19680e+01 -9.10069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47609e+04 -1.52006e+04 -1.25765e+05 3.11473e+04 -9.46177e+04 Temperature Pressure (bar) Constr. rmsd 2.97939e+02 -3.36271e+01 1.85136e-04 DD step 201999 load imb.: force 20.1% Step Time Lambda 202000 4040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08525e+03 1.24193e+04 3.43230e+01 6.54013e+01 -9.11818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49840e+04 -1.53458e+04 -1.25907e+05 3.13193e+04 -9.45881e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 -5.44584e+01 1.97439e-04 DD step 202499 load imb.: force 26.5% Step Time Lambda 202500 4050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28140e+03 1.25254e+04 3.35116e+01 4.34422e+01 -9.12358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51605e+04 -1.54133e+04 -1.25926e+05 3.11002e+04 -9.48257e+04 Temperature Pressure (bar) Constr. rmsd 2.97489e+02 -4.40479e+01 2.05670e-04 DD step 202999 load imb.: force 19.4% Step Time Lambda 203000 4060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15358e+03 1.20017e+04 5.62602e+01 6.86608e+01 -9.12080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51338e+04 -1.52046e+04 -1.26266e+05 3.11083e+04 -9.51578e+04 Temperature Pressure (bar) Constr. rmsd 2.97566e+02 3.41760e+01 1.95772e-04 DD step 203499 load imb.: force 24.4% Step Time Lambda 203500 4070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15373e+03 1.22769e+04 2.42426e+01 6.73335e+01 -9.08936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52111e+04 -1.53860e+04 -1.25968e+05 3.16635e+04 -9.43050e+04 Temperature Pressure (bar) Constr. rmsd 3.02877e+02 9.88482e+01 2.04702e-04 DD step 203999 load imb.: force 19.3% Step Time Lambda 204000 4080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12704e+03 1.23067e+04 3.13724e+01 7.40450e+01 -9.13291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49862e+04 -1.52459e+04 -1.26022e+05 3.16592e+04 -9.43629e+04 Temperature Pressure (bar) Constr. rmsd 3.02836e+02 -1.01054e+02 2.09884e-04 DD step 204499 load imb.: force 19.0% Step Time Lambda 204500 4090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01973e+03 1.22928e+04 2.62930e+01 7.50627e+01 -9.15076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47442e+04 -1.53096e+04 -1.26148e+05 3.13223e+04 -9.48252e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 7.11788e+01 1.93063e-04 DD step 204999 load imb.: force 22.1% Step Time Lambda 205000 4100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32971e+03 1.21518e+04 4.04747e+01 7.39719e+01 -9.12343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45448e+04 -1.53231e+04 -1.25506e+05 3.14631e+04 -9.40431e+04 Temperature Pressure (bar) Constr. rmsd 3.00960e+02 8.02272e+01 1.92978e-04 DD step 205499 load imb.: force 18.9% Step Time Lambda 205500 4110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00852e+03 1.20699e+04 3.72281e+01 5.08274e+01 -9.07212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48876e+04 -1.52306e+04 -1.25673e+05 3.12706e+04 -9.44023e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 4.92909e+01 1.95321e-04 DD step 205999 load imb.: force 20.2% Step Time Lambda 206000 4120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25790e+03 1.21812e+04 3.56805e+01 6.02615e+01 -9.13100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45775e+04 -1.53602e+04 -1.25713e+05 3.10497e+04 -9.46630e+04 Temperature Pressure (bar) Constr. rmsd 2.97005e+02 1.00710e+01 1.87916e-04 DD step 206499 load imb.: force 19.1% Step Time Lambda 206500 4130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20690e+03 1.22655e+04 3.50868e+01 6.81246e+01 -9.08095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50897e+04 -1.53943e+04 -1.25718e+05 3.16105e+04 -9.41074e+04 Temperature Pressure (bar) Constr. rmsd 3.02370e+02 -7.19104e+01 2.08728e-04 DD step 206999 load imb.: force 17.6% Step Time Lambda 207000 4140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14561e+03 1.22948e+04 2.13604e+01 6.79207e+01 -9.16414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43408e+04 -1.53934e+04 -1.25846e+05 3.13297e+04 -9.45162e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 -1.62020e+02 1.98986e-04 DD step 207499 load imb.: force 20.1% Step Time Lambda 207500 4150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99186e+03 1.22076e+04 2.98925e+01 8.74847e+01 -9.13435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45186e+04 -1.52578e+04 -1.25803e+05 3.09871e+04 -9.48159e+04 Temperature Pressure (bar) Constr. rmsd 2.96406e+02 -2.39814e+01 1.90229e-04 DD step 207999 load imb.: force 18.3% Step Time Lambda 208000 4160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08671e+03 1.20859e+04 3.17496e+01 5.07096e+01 -9.12869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41843e+04 -1.52836e+04 -1.25500e+05 3.11646e+04 -9.43351e+04 Temperature Pressure (bar) Constr. rmsd 2.98104e+02 3.56755e+01 1.92270e-04 DD step 208499 load imb.: force 20.2% Step Time Lambda 208500 4170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07837e+03 1.23757e+04 5.17695e+01 5.37799e+01 -9.11425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48960e+04 -1.53712e+04 -1.25850e+05 3.14762e+04 -9.43740e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 2.51222e+01 1.94639e-04 DD step 208999 load imb.: force 21.3% Step Time Lambda 209000 4180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28246e+03 1.22899e+04 3.33375e+01 6.65919e+01 -9.13688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45463e+04 -1.52942e+04 -1.25537e+05 3.14459e+04 -9.40911e+04 Temperature Pressure (bar) Constr. rmsd 3.00796e+02 -2.59981e+01 2.01281e-04 DD step 209499 load imb.: force 21.4% Step Time Lambda 209500 4190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94041e+03 1.22718e+04 3.25174e+01 6.06179e+01 -9.04753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46130e+04 -1.54735e+04 -1.25256e+05 3.19791e+04 -9.32773e+04 Temperature Pressure (bar) Constr. rmsd 3.05895e+02 -7.22812e+01 2.06817e-04 DD step 209999 load imb.: force 19.3% Step Time Lambda 210000 4200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95281e+03 1.20535e+04 3.83906e+01 5.94539e+01 -9.13895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46434e+04 -1.53281e+04 -1.26257e+05 3.14729e+04 -9.47840e+04 Temperature Pressure (bar) Constr. rmsd 3.01054e+02 4.82712e+01 2.11603e-04 DD step 210499 load imb.: force 21.7% Step Time Lambda 210500 4210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00871e+03 1.25210e+04 3.11866e+01 5.44557e+01 -9.12966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53060e+04 -1.53517e+04 -1.26339e+05 3.13121e+04 -9.50268e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 -2.67031e+01 1.85972e-04 DD step 210999 load imb.: force 17.5% Step Time Lambda 211000 4220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04325e+03 1.22203e+04 2.40630e+01 4.37227e+01 -9.08181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51077e+04 -1.53866e+04 -1.25981e+05 3.09714e+04 -9.50096e+04 Temperature Pressure (bar) Constr. rmsd 2.96257e+02 -1.03854e+02 1.92228e-04 DD step 211499 load imb.: force 20.0% Step Time Lambda 211500 4230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14548e+03 1.22234e+04 3.46276e+01 8.65140e+01 -9.13240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52245e+04 -1.53873e+04 -1.26446e+05 3.15879e+04 -9.48579e+04 Temperature Pressure (bar) Constr. rmsd 3.02154e+02 -3.57978e+00 1.90539e-04 DD step 211999 load imb.: force 18.5% Step Time Lambda 212000 4240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92745e+03 1.22367e+04 3.44080e+01 5.29167e+01 -9.11951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51299e+04 -1.53164e+04 -1.26390e+05 3.14369e+04 -9.49530e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 1.02074e+01 1.93492e-04 DD step 212499 load imb.: force 20.8% Step Time Lambda 212500 4250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98357e+03 1.23422e+04 4.82450e+01 6.67570e+01 -9.04812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52849e+04 -1.52408e+04 -1.25566e+05 3.15859e+04 -9.39802e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 2.82403e+01 2.02309e-04 DD step 212999 load imb.: force 26.4% Step Time Lambda 213000 4260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90872e+03 1.21464e+04 5.39097e+01 3.89986e+01 -9.05514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49555e+04 -1.51991e+04 -1.25558e+05 3.20608e+04 -9.34971e+04 Temperature Pressure (bar) Constr. rmsd 3.06677e+02 4.60145e+01 1.92642e-04 DD step 213499 load imb.: force 19.9% Step Time Lambda 213500 4270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01196e+03 1.22780e+04 3.64040e+01 5.05081e+01 -9.14447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52907e+04 -1.53458e+04 -1.26704e+05 3.14538e+04 -9.52506e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 8.21117e+01 2.06707e-04 DD step 213999 load imb.: force 20.2% Step Time Lambda 214000 4280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13314e+03 1.23529e+04 4.39936e+01 4.66991e+01 -9.09537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45195e+04 -1.54195e+04 -1.25316e+05 3.16236e+04 -9.36922e+04 Temperature Pressure (bar) Constr. rmsd 3.02495e+02 -1.04629e+02 2.01355e-04 DD step 214499 load imb.: force 19.5% Step Time Lambda 214500 4290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99604e+03 1.22276e+04 4.00729e+01 5.31292e+01 -9.17222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51545e+04 -1.51580e+04 -1.26718e+05 3.12343e+04 -9.54836e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 9.80834e+00 1.87365e-04 DD step 214999 load imb.: force 19.4% Step Time Lambda 215000 4300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17001e+03 1.21200e+04 1.82861e+01 6.45778e+01 -9.04565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46486e+04 -1.52644e+04 -1.24997e+05 3.11304e+04 -9.38662e+04 Temperature Pressure (bar) Constr. rmsd 2.97778e+02 5.64069e+01 1.93842e-04 DD step 215499 load imb.: force 19.7% Step Time Lambda 215500 4310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82754e+03 1.21921e+04 2.29787e+01 5.03215e+01 -9.08455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50044e+04 -1.51876e+04 -1.25945e+05 3.10888e+04 -9.48558e+04 Temperature Pressure (bar) Constr. rmsd 2.97380e+02 -9.80877e+01 1.86304e-04 DD step 215999 load imb.: force 19.4% Step Time Lambda 216000 4320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94100e+03 1.23958e+04 3.64992e+01 6.63603e+01 -9.06673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53425e+04 -1.54262e+04 -1.25996e+05 3.14231e+04 -9.45731e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 2.41680e+01 1.95974e-04 DD step 216499 load imb.: force 21.2% Step Time Lambda 216500 4330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11217e+03 1.22111e+04 4.54830e+01 5.41301e+01 -9.12867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44710e+04 -1.52027e+04 -1.25538e+05 3.09400e+04 -9.45975e+04 Temperature Pressure (bar) Constr. rmsd 2.95956e+02 8.09903e+01 1.94533e-04 DD step 216999 load imb.: force 17.4% Step Time Lambda 217000 4340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13955e+03 1.23901e+04 3.68029e+01 5.37352e+01 -9.14314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48590e+04 -1.54238e+04 -1.26094e+05 3.11121e+04 -9.49819e+04 Temperature Pressure (bar) Constr. rmsd 2.97602e+02 5.85611e+01 1.95510e-04 DD step 217499 load imb.: force 19.0% Step Time Lambda 217500 4350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92881e+03 1.22484e+04 3.48559e+01 5.86091e+01 -9.06479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48404e+04 -1.52614e+04 -1.25479e+05 3.13189e+04 -9.41601e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 4.95064e+00 1.91131e-04 DD step 217999 load imb.: force 23.2% Step Time Lambda 218000 4360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28211e+03 1.20835e+04 2.70942e+01 5.81457e+01 -9.10396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35752e+04 -1.53349e+04 -1.24499e+05 3.13616e+04 -9.31373e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 -5.05378e+01 2.03502e-04 DD step 218499 load imb.: force 18.8% Step Time Lambda 218500 4370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94405e+03 1.21786e+04 3.02615e+01 7.94897e+01 -9.11914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45482e+04 -1.51839e+04 -1.25691e+05 3.07831e+04 -9.49080e+04 Temperature Pressure (bar) Constr. rmsd 2.94455e+02 -5.43868e+01 1.83046e-04 DD step 218999 load imb.: force 19.8% Step Time Lambda 219000 4380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99990e+03 1.22212e+04 2.64793e+01 9.44224e+01 -9.12185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46766e+04 -1.53259e+04 -1.25879e+05 3.14039e+04 -9.44750e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 8.36242e-02 1.93115e-04 DD step 219499 load imb.: force 18.2% Step Time Lambda 219500 4390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12707e+03 1.21347e+04 2.12941e+01 7.69364e+01 -9.06781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50161e+04 -1.52210e+04 -1.25555e+05 3.13567e+04 -9.41985e+04 Temperature Pressure (bar) Constr. rmsd 2.99942e+02 3.83031e+01 1.94107e-04 DD step 219999 load imb.: force 19.1% Step Time Lambda 220000 4400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02545e+03 1.21915e+04 2.21112e+01 5.25381e+01 -9.07346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46954e+04 -1.51499e+04 -1.25288e+05 3.17015e+04 -9.35868e+04 Temperature Pressure (bar) Constr. rmsd 3.03241e+02 5.55478e+01 1.87564e-04 DD step 220499 load imb.: force 20.0% Step Time Lambda 220500 4410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08089e+03 1.22098e+04 4.04671e+01 5.53018e+01 -9.09248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52358e+04 -1.52588e+04 -1.26033e+05 3.11764e+04 -9.48565e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 -2.13789e+01 1.95442e-04 DD step 220999 load imb.: force 17.9% Step Time Lambda 221000 4420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94049e+03 1.23488e+04 3.41281e+01 7.00216e+01 -9.14600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51267e+04 -1.53323e+04 -1.26525e+05 3.13636e+04 -9.51618e+04 Temperature Pressure (bar) Constr. rmsd 3.00008e+02 -2.24946e+01 1.91789e-04 DD step 221499 load imb.: force 17.4% Step Time Lambda 221500 4430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11618e+03 1.22802e+04 3.21059e+01 7.57957e+01 -9.08451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58900e+04 -1.53493e+04 -1.26580e+05 3.13499e+04 -9.52301e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 4.90214e+01 1.95000e-04 DD step 221999 load imb.: force 17.4% Step Time Lambda 222000 4440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00981e+03 1.22644e+04 3.27859e+01 6.74746e+01 -9.16249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43796e+04 -1.52228e+04 -1.25853e+05 3.10151e+04 -9.48378e+04 Temperature Pressure (bar) Constr. rmsd 2.96674e+02 -3.43227e+01 1.94517e-04 DD step 222499 load imb.: force 23.3% Step Time Lambda 222500 4450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03814e+03 1.22696e+04 2.99335e+01 5.92117e+01 -9.13150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48404e+04 -1.52899e+04 -1.26048e+05 3.15807e+04 -9.44677e+04 Temperature Pressure (bar) Constr. rmsd 3.02085e+02 -7.95524e+01 2.02681e-04 DD step 222999 load imb.: force 20.7% Step Time Lambda 223000 4460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13262e+03 1.22636e+04 3.81815e+01 4.84108e+01 -9.08231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53933e+04 -1.52901e+04 -1.26024e+05 3.13391e+04 -9.46846e+04 Temperature Pressure (bar) Constr. rmsd 2.99774e+02 -2.02095e+01 2.04416e-04 DD step 223499 load imb.: force 19.4% Step Time Lambda 223500 4470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01970e+03 1.22772e+04 3.08347e+01 6.48958e+01 -9.13095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46498e+04 -1.52640e+04 -1.25831e+05 3.14415e+04 -9.43892e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 9.87617e+01 1.95328e-04 DD step 223999 load imb.: force 21.8% Step Time Lambda 224000 4480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90116e+03 1.23117e+04 3.55535e+01 5.22572e+01 -9.15499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42664e+04 -1.51994e+04 -1.25715e+05 3.14361e+04 -9.42790e+04 Temperature Pressure (bar) Constr. rmsd 3.00702e+02 1.34531e+01 1.94088e-04 DD step 224499 load imb.: force 23.6% Step Time Lambda 224500 4490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17254e+03 1.23727e+04 4.55409e+01 7.81905e+01 -9.06530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56502e+04 -1.54657e+04 -1.26100e+05 3.13559e+04 -9.47440e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 -5.80043e+01 1.98913e-04 DD step 224999 load imb.: force 24.0% Step Time Lambda 225000 4500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00759e+03 1.22542e+04 3.12754e+01 6.24943e+01 -9.10456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45318e+04 -1.52863e+04 -1.25508e+05 3.16824e+04 -9.38257e+04 Temperature Pressure (bar) Constr. rmsd 3.03058e+02 -9.39860e+01 1.96057e-04 DD step 225499 load imb.: force 19.5% Step Time Lambda 225500 4510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14458e+03 1.20688e+04 3.69714e+01 4.53513e+01 -9.10967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41556e+04 -1.52229e+04 -1.25179e+05 3.13490e+04 -9.38305e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 -4.52146e+01 1.95496e-04 DD step 225999 load imb.: force 19.4% Step Time Lambda 226000 4520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03532e+03 1.23365e+04 2.45835e+01 7.08814e+01 -9.09383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45686e+04 -1.53114e+04 -1.25351e+05 3.10825e+04 -9.42686e+04 Temperature Pressure (bar) Constr. rmsd 2.97319e+02 -3.99988e+01 1.97965e-04 DD step 226499 load imb.: force 16.9% Step Time Lambda 226500 4530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09311e+03 1.23233e+04 3.72191e+01 7.95301e+01 -9.11487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45593e+04 -1.52699e+04 -1.25445e+05 3.18376e+04 -9.36072e+04 Temperature Pressure (bar) Constr. rmsd 3.04542e+02 1.01970e+02 1.98069e-04 DD step 226999 load imb.: force 17.6% Step Time Lambda 227000 4540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84925e+03 1.21661e+04 3.03773e+01 7.16123e+01 -9.11027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49885e+04 -1.52589e+04 -1.26233e+05 3.11314e+04 -9.51013e+04 Temperature Pressure (bar) Constr. rmsd 2.97787e+02 -5.55836e+01 1.93610e-04 DD step 227499 load imb.: force 19.4% Step Time Lambda 227500 4550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13385e+03 1.21507e+04 4.84466e+01 4.72236e+01 -9.10531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50476e+04 -1.54002e+04 -1.26121e+05 3.09939e+04 -9.51268e+04 Temperature Pressure (bar) Constr. rmsd 2.96472e+02 1.29448e+02 1.91987e-04 DD step 227999 load imb.: force 19.7% Step Time Lambda 228000 4560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12185e+03 1.21957e+04 2.30790e+01 8.21419e+01 -9.13170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46022e+04 -1.52756e+04 -1.25772e+05 3.12383e+04 -9.45338e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 3.94810e+01 1.86620e-04 DD step 228499 load imb.: force 18.9% Step Time Lambda 228500 4570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04642e+03 1.23206e+04 5.55358e+01 6.05263e+01 -9.09602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52269e+04 -1.51600e+04 -1.25864e+05 3.12714e+04 -9.45925e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 -2.35130e+01 1.88901e-04 DD step 228999 load imb.: force 18.8% Step Time Lambda 229000 4580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86167e+03 1.20458e+04 3.64648e+01 5.60002e+01 -9.10099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44688e+04 -1.50768e+04 -1.25556e+05 3.09191e+04 -9.46365e+04 Temperature Pressure (bar) Constr. rmsd 2.95757e+02 -4.11919e+00 2.01142e-04 DD step 229499 load imb.: force 22.1% Step Time Lambda 229500 4590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19289e+03 1.22641e+04 3.08569e+01 4.74062e+01 -9.11000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51821e+04 -1.53758e+04 -1.26123e+05 3.15696e+04 -9.45530e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 1.63143e+02 2.01180e-04 DD step 229999 load imb.: force 24.2% Step Time Lambda 230000 4600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22925e+03 1.22675e+04 4.40639e+01 7.02085e+01 -9.12884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46703e+04 -1.52394e+04 -1.25587e+05 3.06616e+04 -9.49256e+04 Temperature Pressure (bar) Constr. rmsd 2.93293e+02 -1.92865e+01 1.85541e-04 DD step 230499 load imb.: force 22.6% Step Time Lambda 230500 4610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07392e+03 1.24062e+04 2.32507e+01 5.88731e+01 -9.10867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52487e+04 -1.53231e+04 -1.26096e+05 3.16983e+04 -9.43980e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 8.64690e+01 2.07054e-04 DD step 230999 load imb.: force 17.6% Step Time Lambda 231000 4620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19691e+03 1.22109e+04 2.39940e+01 3.13303e+01 -9.11029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42984e+04 -1.52259e+04 -1.25164e+05 3.14117e+04 -9.37523e+04 Temperature Pressure (bar) Constr. rmsd 3.00468e+02 3.45297e+01 1.94988e-04 DD step 231499 load imb.: force 21.7% Step Time Lambda 231500 4630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95582e+03 1.22388e+04 3.92354e+01 7.55143e+01 -9.12171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49779e+04 -1.52980e+04 -1.26184e+05 3.11074e+04 -9.50761e+04 Temperature Pressure (bar) Constr. rmsd 2.97558e+02 -3.47165e+00 2.06723e-04 DD step 231999 load imb.: force 21.6% Step Time Lambda 232000 4640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07600e+03 1.24289e+04 1.52756e+01 7.54463e+01 -9.09585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49210e+04 -1.54425e+04 -1.25726e+05 3.11451e+04 -9.45813e+04 Temperature Pressure (bar) Constr. rmsd 2.97918e+02 2.38593e+01 1.92834e-04 DD step 232499 load imb.: force 21.6% Step Time Lambda 232500 4650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98673e+03 1.20915e+04 2.64142e+01 5.99808e+01 -9.09973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43318e+04 -1.51403e+04 -1.25305e+05 3.13598e+04 -9.39450e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 1.94337e+01 1.97143e-04 DD step 232999 load imb.: force 18.5% Step Time Lambda 233000 4660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13496e+03 1.22444e+04 3.01805e+01 6.86347e+01 -9.14871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48344e+04 -1.52667e+04 -1.26110e+05 3.16840e+04 -9.44261e+04 Temperature Pressure (bar) Constr. rmsd 3.03073e+02 -2.85152e+01 1.93438e-04 DD step 233499 load imb.: force 17.8% Step Time Lambda 233500 4670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06914e+03 1.22544e+04 5.08282e+01 8.07160e+01 -9.11168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41065e+04 -1.51597e+04 -1.24928e+05 3.15735e+04 -9.33545e+04 Temperature Pressure (bar) Constr. rmsd 3.02016e+02 -9.54609e+01 1.96262e-04 DD step 233999 load imb.: force 18.2% Step Time Lambda 234000 4680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17737e+03 1.21693e+04 3.69569e+01 6.83939e+01 -9.12403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46584e+04 -1.51978e+04 -1.25644e+05 3.15432e+04 -9.41012e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 -3.60344e+01 1.98535e-04 DD step 234499 load imb.: force 21.0% Step Time Lambda 234500 4690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87330e+03 1.23792e+04 4.17742e+01 5.69217e+01 -9.08482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52141e+04 -1.52759e+04 -1.25987e+05 3.12816e+04 -9.47053e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 -3.81226e+01 1.94234e-04 DD step 234999 load imb.: force 19.6% Step Time Lambda 235000 4700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05849e+03 1.21725e+04 4.40116e+01 4.52033e+01 -9.06001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48940e+04 -1.52264e+04 -1.25400e+05 3.16258e+04 -9.37745e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 5.85604e+01 2.03200e-04 DD step 235499 load imb.: force 23.6% Step Time Lambda 235500 4710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28906e+03 1.21135e+04 4.60874e+01 7.36129e+01 -9.06909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45077e+04 -1.53561e+04 -1.25032e+05 3.17953e+04 -9.32372e+04 Temperature Pressure (bar) Constr. rmsd 3.04137e+02 3.34004e+01 1.83357e-04 DD step 235999 load imb.: force 20.2% Step Time Lambda 236000 4720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18346e+03 1.21839e+04 4.93458e+01 5.91350e+01 -9.12725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51761e+04 -1.52431e+04 -1.26216e+05 3.13379e+04 -9.48781e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 3.90588e+01 1.94191e-04 DD step 236499 load imb.: force 20.6% Step Time Lambda 236500 4730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32720e+03 1.23663e+04 3.19529e+01 6.39746e+01 -9.08914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55292e+04 -1.54537e+04 -1.26085e+05 3.10631e+04 -9.50218e+04 Temperature Pressure (bar) Constr. rmsd 2.97134e+02 7.63972e+01 1.99298e-04 DD step 236999 load imb.: force 22.4% Step Time Lambda 237000 4740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02781e+03 1.24493e+04 2.90352e+01 5.52749e+01 -9.13870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44753e+04 -1.52538e+04 -1.25555e+05 3.16742e+04 -9.38804e+04 Temperature Pressure (bar) Constr. rmsd 3.02979e+02 -1.87717e+01 1.96130e-04 DD step 237499 load imb.: force 19.4% Step Time Lambda 237500 4750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15986e+03 1.23196e+04 5.80584e+01 6.68842e+01 -9.07969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52737e+04 -1.53211e+04 -1.25787e+05 3.10162e+04 -9.47710e+04 Temperature Pressure (bar) Constr. rmsd 2.96685e+02 3.36494e+01 1.88014e-04 DD step 237999 load imb.: force 23.9% Step Time Lambda 238000 4760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07520e+03 1.23048e+04 3.94998e+01 8.65335e+01 -9.09698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48408e+04 -1.53546e+04 -1.25659e+05 3.09606e+04 -9.46986e+04 Temperature Pressure (bar) Constr. rmsd 2.96153e+02 -2.46028e+01 2.07484e-04 DD step 238499 load imb.: force 21.9% Step Time Lambda 238500 4770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06841e+03 1.22684e+04 2.42074e+01 6.46772e+01 -9.22006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46128e+04 -1.51776e+04 -1.26565e+05 3.15175e+04 -9.50478e+04 Temperature Pressure (bar) Constr. rmsd 3.01480e+02 -9.41272e+01 1.90755e-04 DD step 238999 load imb.: force 20.2% Step Time Lambda 239000 4780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99872e+03 1.23131e+04 2.23359e+01 6.71596e+01 -9.11750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47411e+04 -1.51872e+04 -1.25702e+05 3.14205e+04 -9.42814e+04 Temperature Pressure (bar) Constr. rmsd 3.00552e+02 -8.71648e+01 2.05785e-04 DD step 239499 load imb.: force 18.0% Step Time Lambda 239500 4790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23476e+03 1.21158e+04 3.96835e+01 4.58387e+01 -9.08947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45139e+04 -1.52814e+04 -1.25254e+05 3.14158e+04 -9.38381e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 2.85785e+01 1.96967e-04 DD step 239999 load imb.: force 18.6% Step Time Lambda 240000 4800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01574e+03 1.22497e+04 1.67010e+01 4.41953e+01 -9.14931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46712e+04 -1.51659e+04 -1.26004e+05 3.12880e+04 -9.47159e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 8.62883e+01 1.91555e-04 DD step 240499 load imb.: force 20.2% Step Time Lambda 240500 4810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99449e+03 1.21306e+04 2.24515e+01 4.54537e+01 -9.12598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47251e+04 -1.52830e+04 -1.26075e+05 3.17554e+04 -9.43194e+04 Temperature Pressure (bar) Constr. rmsd 3.03756e+02 1.72263e+01 1.95060e-04 DD step 240999 load imb.: force 18.4% Step Time Lambda 241000 4820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12358e+03 1.20730e+04 2.20512e+01 5.94572e+01 -9.12266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43713e+04 -1.52182e+04 -1.25538e+05 3.14618e+04 -9.40761e+04 Temperature Pressure (bar) Constr. rmsd 3.00947e+02 4.45834e+01 2.06533e-04 DD step 241499 load imb.: force 22.1% Step Time Lambda 241500 4830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04908e+03 1.22034e+04 2.31259e+01 5.70876e+01 -9.09834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51242e+04 -1.52175e+04 -1.25992e+05 3.18263e+04 -9.41661e+04 Temperature Pressure (bar) Constr. rmsd 3.04434e+02 4.71808e+01 2.09046e-04 DD step 241999 load imb.: force 22.4% Step Time Lambda 242000 4840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23314e+03 1.22158e+04 2.94833e+01 6.85668e+01 -9.12855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48323e+04 -1.52160e+04 -1.25787e+05 3.12968e+04 -9.44900e+04 Temperature Pressure (bar) Constr. rmsd 2.99369e+02 6.88829e+01 1.90472e-04 DD step 242499 load imb.: force 20.0% Step Time Lambda 242500 4850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10146e+03 1.19215e+04 3.50874e+01 5.52803e+01 -9.06211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52426e+04 -1.52124e+04 -1.25963e+05 3.14542e+04 -9.45086e+04 Temperature Pressure (bar) Constr. rmsd 3.00875e+02 2.59569e+01 1.99005e-04 DD step 242999 load imb.: force 23.7% Step Time Lambda 243000 4860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93664e+03 1.22732e+04 1.38428e+01 4.98792e+01 -9.08454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49505e+04 -1.52139e+04 -1.25736e+05 3.14991e+04 -9.42371e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 -1.58494e+01 2.02681e-04 DD step 243499 load imb.: force 24.3% Step Time Lambda 243500 4870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02339e+03 1.22679e+04 3.07929e+01 6.91790e+01 -9.06446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49157e+04 -1.53009e+04 -1.25470e+05 3.13927e+04 -9.40772e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 2.41319e+01 1.96009e-04 DD step 243999 load imb.: force 19.1% Step Time Lambda 244000 4880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05139e+03 1.23881e+04 2.93810e+01 6.07076e+01 -9.08431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57063e+04 -1.53860e+04 -1.26406e+05 3.18323e+04 -9.45735e+04 Temperature Pressure (bar) Constr. rmsd 3.04492e+02 5.01848e+00 2.05695e-04 DD step 244499 load imb.: force 18.8% Step Time Lambda 244500 4890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03034e+03 1.22403e+04 2.18924e+01 6.62777e+01 -9.15005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47791e+04 -1.53710e+04 -1.26292e+05 3.17437e+04 -9.45480e+04 Temperature Pressure (bar) Constr. rmsd 3.03644e+02 -6.56627e+00 1.97108e-04 DD step 244999 load imb.: force 21.8% Step Time Lambda 245000 4900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88434e+03 1.20902e+04 2.32706e+01 7.99674e+01 -9.12427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46090e+04 -1.52142e+04 -1.25988e+05 3.17203e+04 -9.42677e+04 Temperature Pressure (bar) Constr. rmsd 3.03420e+02 -4.59950e+01 1.94353e-04 DD step 245499 load imb.: force 18.5% Step Time Lambda 245500 4910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14612e+03 1.20799e+04 3.26807e+01 5.93941e+01 -9.14174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46052e+04 -1.52727e+04 -1.25977e+05 3.14558e+04 -9.45213e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 -5.32181e+01 2.07028e-04 DD step 245999 load imb.: force 18.1% Step Time Lambda 246000 4920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08425e+03 1.22443e+04 4.04580e+01 5.44690e+01 -9.10364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51659e+04 -1.53482e+04 -1.26127e+05 3.09376e+04 -9.51894e+04 Temperature Pressure (bar) Constr. rmsd 2.95933e+02 1.27184e+02 2.15975e-04 DD step 246499 load imb.: force 23.5% Step Time Lambda 246500 4930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03188e+03 1.24309e+04 3.18991e+01 5.94551e+01 -9.08070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54765e+04 -1.54698e+04 -1.26199e+05 3.16458e+04 -9.45535e+04 Temperature Pressure (bar) Constr. rmsd 3.02707e+02 -6.82089e+01 1.85642e-04 DD step 246999 load imb.: force 18.8% Step Time Lambda 247000 4940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23972e+03 1.23217e+04 3.51165e+01 8.72406e+01 -9.12954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55369e+04 -1.53377e+04 -1.26486e+05 3.17311e+04 -9.47552e+04 Temperature Pressure (bar) Constr. rmsd 3.03523e+02 -2.56375e+01 2.04322e-04 DD step 247499 load imb.: force 22.1% Step Time Lambda 247500 4950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06586e+03 1.20560e+04 3.51988e+01 6.33409e+01 -9.14431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47640e+04 -1.52166e+04 -1.26203e+05 3.12919e+04 -9.49114e+04 Temperature Pressure (bar) Constr. rmsd 2.99322e+02 -3.86187e+00 1.93502e-04 DD step 247999 load imb.: force 16.3% Step Time Lambda 248000 4960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05868e+03 1.21888e+04 4.22732e+01 4.64300e+01 -9.07688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46732e+04 -1.53949e+04 -1.25501e+05 3.13798e+04 -9.41208e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 -8.01539e+01 1.92965e-04 DD step 248499 load imb.: force 23.3% Step Time Lambda 248500 4970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23799e+03 1.23186e+04 4.23569e+01 7.55307e+01 -9.17420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47081e+04 -1.53466e+04 -1.26122e+05 3.12056e+04 -9.49167e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 -3.23589e+01 2.19533e-04 DD step 248999 load imb.: force 22.1% Step Time Lambda 249000 4980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04130e+03 1.20473e+04 3.39317e+01 5.67782e+01 -9.08329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44665e+04 -1.51797e+04 -1.25300e+05 3.13576e+04 -9.39422e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 -1.40204e+02 1.98761e-04 DD step 249499 load imb.: force 21.4% Step Time Lambda 249500 4990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34548e+03 1.21261e+04 3.92608e+01 6.78226e+01 -9.13903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43673e+04 -1.51544e+04 -1.25333e+05 3.16698e+04 -9.36637e+04 Temperature Pressure (bar) Constr. rmsd 3.02937e+02 -9.10308e+00 1.90154e-04 DD step 249999 load imb.: force 19.5% Step Time Lambda 250000 5000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20277e+03 1.23488e+04 3.01084e+01 6.29523e+01 -9.07244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52579e+04 -1.53258e+04 -1.25664e+05 3.13735e+04 -9.42900e+04 Temperature Pressure (bar) Constr. rmsd 3.00103e+02 1.03497e+01 1.90242e-04 DD step 250499 load imb.: force 19.3% Step Time Lambda 250500 5010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39241e+03 1.21811e+04 4.02261e+01 6.69407e+01 -9.12458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41802e+04 -1.53411e+04 -1.25086e+05 3.20211e+04 -9.30652e+04 Temperature Pressure (bar) Constr. rmsd 3.06298e+02 5.94886e+00 2.21051e-04 DD step 250999 load imb.: force 20.3% Step Time Lambda 251000 5020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84611e+03 1.20062e+04 4.11567e+01 6.37273e+01 -9.09345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39068e+04 -1.50769e+04 -1.24961e+05 3.13562e+04 -9.36048e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 2.29474e+01 1.86425e-04 DD step 251499 load imb.: force 19.1% Step Time Lambda 251500 5030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01319e+03 1.21898e+04 5.24651e+01 6.15432e+01 -9.13263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47427e+04 -1.52340e+04 -1.25986e+05 3.13324e+04 -9.46536e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 6.33317e+01 1.87410e-04 DD step 251999 load imb.: force 21.9% Step Time Lambda 252000 5040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02669e+03 1.22323e+04 3.71861e+01 6.13683e+01 -9.14759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52890e+04 -1.53708e+04 -1.26778e+05 3.16331e+04 -9.51449e+04 Temperature Pressure (bar) Constr. rmsd 3.02586e+02 6.44909e+00 2.05504e-04 DD step 252499 load imb.: force 21.7% Step Time Lambda 252500 5050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10982e+03 1.21230e+04 3.81211e+01 4.54819e+01 -9.08907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45123e+04 -1.52537e+04 -1.25340e+05 3.14923e+04 -9.38478e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 -5.70412e+01 1.97084e-04 DD step 252999 load imb.: force 21.5% Step Time Lambda 253000 5060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83289e+03 1.22476e+04 6.54781e+01 3.97836e+01 -9.12459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52009e+04 -1.51818e+04 -1.26443e+05 3.14944e+04 -9.49486e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -2.69479e+01 2.01095e-04 DD step 253499 load imb.: force 22.0% Step Time Lambda 253500 5070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07986e+03 1.24369e+04 5.68105e+01 4.95527e+01 -9.08473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46557e+04 -1.53334e+04 -1.25213e+05 3.10125e+04 -9.42008e+04 Temperature Pressure (bar) Constr. rmsd 2.96650e+02 -6.84363e+01 1.95556e-04 DD step 253999 load imb.: force 23.4% Step Time Lambda 254000 5080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22376e+03 1.20070e+04 3.72486e+01 7.09525e+01 -9.09002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49492e+04 -1.54164e+04 -1.25927e+05 3.12361e+04 -9.46907e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 9.88337e+01 1.87588e-04 DD step 254499 load imb.: force 20.7% Step Time Lambda 254500 5090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05751e+03 1.22682e+04 5.51753e+01 5.16218e+01 -9.07365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50108e+04 -1.53341e+04 -1.25649e+05 3.14447e+04 -9.42041e+04 Temperature Pressure (bar) Constr. rmsd 3.00784e+02 -6.49493e+01 1.95538e-04 DD step 254999 load imb.: force 21.3% Step Time Lambda 255000 5100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97207e+03 1.23434e+04 3.13776e+01 7.28206e+01 -9.09991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53244e+04 -1.53374e+04 -1.26241e+05 3.15676e+04 -9.46737e+04 Temperature Pressure (bar) Constr. rmsd 3.01959e+02 1.23893e+01 1.93534e-04 DD step 255499 load imb.: force 22.2% Step Time Lambda 255500 5110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93666e+03 1.22034e+04 4.91439e+01 6.34025e+01 -9.10219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42315e+04 -1.51166e+04 -1.25117e+05 3.16216e+04 -9.34959e+04 Temperature Pressure (bar) Constr. rmsd 3.02476e+02 7.52464e+01 2.08163e-04 DD step 255999 load imb.: force 20.0% Step Time Lambda 256000 5120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96917e+03 1.20575e+04 5.89141e+01 7.07670e+01 -9.09422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42096e+04 -1.51305e+04 -1.25126e+05 3.09735e+04 -9.41523e+04 Temperature Pressure (bar) Constr. rmsd 2.96276e+02 -1.78796e+01 1.90710e-04 DD step 256499 load imb.: force 21.7% Step Time Lambda 256500 5130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10716e+03 1.21205e+04 5.48244e+01 7.77419e+01 -9.15864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49347e+04 -1.51711e+04 -1.26332e+05 3.08712e+04 -9.54609e+04 Temperature Pressure (bar) Constr. rmsd 2.95298e+02 8.40790e+01 1.97310e-04 DD step 256999 load imb.: force 18.1% Step Time Lambda 257000 5140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04257e+03 1.25060e+04 4.62228e+01 3.96547e+01 -9.05787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51309e+04 -1.53820e+04 -1.25457e+05 3.14985e+04 -9.39586e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 2.08790e+01 1.99582e-04 DD step 257499 load imb.: force 20.8% Step Time Lambda 257500 5150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03937e+03 1.24455e+04 3.69500e+01 3.24779e+01 -9.15178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52248e+04 -1.52481e+04 -1.26436e+05 3.15287e+04 -9.49078e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 1.17935e+02 2.02057e-04 DD step 257999 load imb.: force 20.4% Step Time Lambda 258000 5160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99648e+03 1.23420e+04 5.90960e+01 6.36623e+01 -9.12755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51604e+04 -1.52685e+04 -1.26243e+05 3.17983e+04 -9.44448e+04 Temperature Pressure (bar) Constr. rmsd 3.04166e+02 -5.03758e+01 2.07416e-04 DD step 258499 load imb.: force 18.3% Step Time Lambda 258500 5170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97430e+03 1.21968e+04 4.08959e+01 8.91287e+01 -9.11661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43969e+04 -1.51735e+04 -1.25435e+05 3.11889e+04 -9.42465e+04 Temperature Pressure (bar) Constr. rmsd 2.98337e+02 6.25442e+01 1.96648e-04 DD step 258999 load imb.: force 19.8% Step Time Lambda 259000 5180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91845e+03 1.24563e+04 3.38467e+01 7.04617e+01 -9.08737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50560e+04 -1.52895e+04 -1.25740e+05 3.12238e+04 -9.45162e+04 Temperature Pressure (bar) Constr. rmsd 2.98671e+02 1.42750e+01 2.00801e-04 DD step 259499 load imb.: force 17.4% Step Time Lambda 259500 5190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08529e+03 1.21486e+04 5.71415e+01 6.78709e+01 -9.12987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42678e+04 -1.50392e+04 -1.25247e+05 3.10999e+04 -9.41469e+04 Temperature Pressure (bar) Constr. rmsd 2.97485e+02 -1.06858e+02 1.87899e-04 DD step 259999 load imb.: force 23.7% Step Time Lambda 260000 5200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27328e+03 1.22544e+04 3.85703e+01 5.96887e+01 -9.17520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46261e+04 -1.53897e+04 -1.26142e+05 3.12330e+04 -9.49088e+04 Temperature Pressure (bar) Constr. rmsd 2.98759e+02 6.86372e+01 1.87040e-04 DD step 260499 load imb.: force 22.3% Step Time Lambda 260500 5210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02781e+03 1.24370e+04 4.64957e+01 4.70916e+01 -9.07595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45622e+04 -1.52340e+04 -1.24997e+05 3.22708e+04 -9.27265e+04 Temperature Pressure (bar) Constr. rmsd 3.08686e+02 1.03851e+02 2.07356e-04 DD step 260999 load imb.: force 21.0% Step Time Lambda 261000 5220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13363e+03 1.21463e+04 2.32438e+01 5.03339e+01 -9.08546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39439e+04 -1.50842e+04 -1.24529e+05 3.14588e+04 -9.30704e+04 Temperature Pressure (bar) Constr. rmsd 3.00919e+02 1.75701e+01 1.91750e-04 DD step 261499 load imb.: force 21.8% Step Time Lambda 261500 5230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95940e+03 1.22226e+04 3.48584e+01 5.61212e+01 -9.12303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42490e+04 -1.51568e+04 -1.25363e+05 3.13337e+04 -9.40295e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 4.85571e+00 1.85820e-04 DD step 261999 load imb.: force 19.5% Step Time Lambda 262000 5240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80085e+03 1.24212e+04 6.33220e+01 4.59862e+01 -9.11117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51798e+04 -1.52334e+04 -1.26194e+05 3.12145e+04 -9.49790e+04 Temperature Pressure (bar) Constr. rmsd 2.98582e+02 8.25994e+01 2.04059e-04 DD step 262499 load imb.: force 19.9% Step Time Lambda 262500 5250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13867e+03 1.20509e+04 4.29035e+01 6.26558e+01 -9.08510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42529e+04 -1.52749e+04 -1.25084e+05 3.15920e+04 -9.34918e+04 Temperature Pressure (bar) Constr. rmsd 3.02193e+02 8.43648e+01 2.03955e-04 DD step 262999 load imb.: force 20.7% Step Time Lambda 263000 5260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02347e+03 1.23849e+04 3.30384e+01 5.56874e+01 -9.08034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45039e+04 -1.52035e+04 -1.25014e+05 3.17473e+04 -9.32665e+04 Temperature Pressure (bar) Constr. rmsd 3.03679e+02 5.05628e+01 1.92775e-04 DD step 263499 load imb.: force 17.7% Step Time Lambda 263500 5270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01813e+03 1.21756e+04 3.42995e+01 4.31908e+01 -9.15302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43830e+04 -1.51313e+04 -1.25773e+05 3.13427e+04 -9.44305e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 -1.64588e+01 1.96811e-04 DD step 263999 load imb.: force 19.9% Step Time Lambda 264000 5280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01590e+03 1.23951e+04 3.49795e+01 5.49044e+01 -9.13255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49532e+04 -1.52558e+04 -1.26034e+05 3.15908e+04 -9.44428e+04 Temperature Pressure (bar) Constr. rmsd 3.02181e+02 7.28166e+01 2.06340e-04 DD step 264499 load imb.: force 17.2% Step Time Lambda 264500 5290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06253e+03 1.25084e+04 4.61892e+01 4.40454e+01 -9.11023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51808e+04 -1.53305e+04 -1.25953e+05 3.09807e+04 -9.49718e+04 Temperature Pressure (bar) Constr. rmsd 2.96346e+02 4.67729e+01 1.91772e-04 DD step 264999 load imb.: force 20.7% Step Time Lambda 265000 5300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99813e+03 1.24957e+04 5.44295e+01 7.21831e+01 -9.05784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48952e+04 -1.52738e+04 -1.25127e+05 3.11286e+04 -9.39984e+04 Temperature Pressure (bar) Constr. rmsd 2.97760e+02 -2.70347e+01 1.82771e-04 DD step 265499 load imb.: force 17.0% Step Time Lambda 265500 5310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20218e+03 1.24645e+04 3.55282e+01 5.65224e+01 -9.11021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44822e+04 -1.52471e+04 -1.25073e+05 3.18670e+04 -9.32056e+04 Temperature Pressure (bar) Constr. rmsd 3.04823e+02 4.84907e+01 1.97445e-04 DD step 265999 load imb.: force 20.2% Step Time Lambda 266000 5320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23106e+03 1.21602e+04 4.21071e+01 6.81949e+01 -9.12503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48594e+04 -1.53378e+04 -1.25946e+05 3.13025e+04 -9.46434e+04 Temperature Pressure (bar) Constr. rmsd 2.99424e+02 -3.39887e+01 1.87087e-04 DD step 266499 load imb.: force 18.0% Step Time Lambda 266500 5330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18764e+03 1.21404e+04 4.54479e+01 5.97277e+01 -9.15965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49737e+04 -1.52212e+04 -1.26358e+05 3.12442e+04 -9.51140e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 1.89487e+01 1.97286e-04 DD step 266999 load imb.: force 19.1% Step Time Lambda 267000 5340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09236e+03 1.24262e+04 3.55854e+01 6.87106e+01 -9.15158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54399e+04 -1.53283e+04 -1.26661e+05 3.12269e+04 -9.54343e+04 Temperature Pressure (bar) Constr. rmsd 2.98700e+02 6.89302e+01 1.86368e-04 DD step 267499 load imb.: force 21.6% Step Time Lambda 267500 5350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98674e+03 1.23544e+04 2.71868e+01 6.40155e+01 -9.11544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50361e+04 -1.52784e+04 -1.26037e+05 3.17443e+04 -9.42923e+04 Temperature Pressure (bar) Constr. rmsd 3.03649e+02 -1.77147e+01 2.03282e-04 DD step 267999 load imb.: force 18.0% Step Time Lambda 268000 5360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36740e+03 1.21602e+04 5.14219e+01 6.07451e+01 -9.13779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46041e+04 -1.52209e+04 -1.25563e+05 3.13970e+04 -9.41661e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 -5.46499e+01 2.02380e-04 DD step 268499 load imb.: force 19.2% Step Time Lambda 268500 5370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09702e+03 1.23369e+04 3.70821e+01 7.99788e+01 -9.10176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51762e+04 -1.53038e+04 -1.25947e+05 3.15786e+04 -9.43681e+04 Temperature Pressure (bar) Constr. rmsd 3.02065e+02 2.30411e+01 2.11380e-04 DD step 268999 load imb.: force 22.8% Step Time Lambda 269000 5380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99633e+03 1.22569e+04 3.98611e+01 4.85079e+01 -9.08851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47230e+04 -1.52282e+04 -1.25495e+05 3.16880e+04 -9.38067e+04 Temperature Pressure (bar) Constr. rmsd 3.03112e+02 -2.28307e+01 1.97957e-04 DD step 269499 load imb.: force 21.3% Step Time Lambda 269500 5390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94971e+03 1.22552e+04 3.35536e+01 6.55631e+01 -9.13226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51177e+04 -1.51703e+04 -1.26307e+05 3.18453e+04 -9.44613e+04 Temperature Pressure (bar) Constr. rmsd 3.04616e+02 1.46476e+01 1.97098e-04 DD step 269999 load imb.: force 15.7% Step Time Lambda 270000 5400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12821e+03 1.24004e+04 3.46383e+01 5.08045e+01 -9.05432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51875e+04 -1.53660e+04 -1.25483e+05 3.11736e+04 -9.43090e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 5.65743e+01 1.93183e-04 DD step 270499 load imb.: force 22.1% Step Time Lambda 270500 5410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10871e+03 1.22981e+04 2.46879e+01 7.03266e+01 -9.06213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50758e+04 -1.52800e+04 -1.25475e+05 3.16468e+04 -9.38285e+04 Temperature Pressure (bar) Constr. rmsd 3.02717e+02 -7.73215e+01 1.95109e-04 DD step 270999 load imb.: force 20.3% Step Time Lambda 271000 5420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22929e+03 1.23333e+04 3.17462e+01 4.69135e+01 -9.15924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47003e+04 -1.53405e+04 -1.25992e+05 3.13513e+04 -9.46407e+04 Temperature Pressure (bar) Constr. rmsd 2.99890e+02 -2.56677e+01 2.04021e-04 DD step 271499 load imb.: force 19.9% Step Time Lambda 271500 5430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07465e+03 1.23559e+04 5.75714e+01 6.49096e+01 -9.09981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44729e+04 -1.52332e+04 -1.25151e+05 3.17077e+04 -9.34434e+04 Temperature Pressure (bar) Constr. rmsd 3.03300e+02 5.56231e+01 2.04188e-04 DD step 271999 load imb.: force 21.3% Step Time Lambda 272000 5440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93188e+03 1.23915e+04 4.99105e+01 4.81607e+01 -9.12472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46362e+04 -1.51419e+04 -1.25604e+05 3.10498e+04 -9.45539e+04 Temperature Pressure (bar) Constr. rmsd 2.97007e+02 6.06345e+01 1.97882e-04 DD step 272499 load imb.: force 19.9% Step Time Lambda 272500 5450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19275e+03 1.23008e+04 4.78568e+01 6.37141e+01 -9.09898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49029e+04 -1.52033e+04 -1.25491e+05 3.17682e+04 -9.37227e+04 Temperature Pressure (bar) Constr. rmsd 3.03878e+02 -4.73406e+01 1.93637e-04 DD step 272999 load imb.: force 21.9% Step Time Lambda 273000 5460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08023e+03 1.22167e+04 5.73586e+01 7.28234e+01 -9.12445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49766e+04 -1.52941e+04 -1.26088e+05 3.12312e+04 -9.48569e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 9.14080e+01 1.95858e-04 DD step 273499 load imb.: force 18.9% Step Time Lambda 273500 5470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95284e+03 1.24094e+04 6.07179e+01 6.66836e+01 -9.12130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51495e+04 -1.52839e+04 -1.26157e+05 3.18078e+04 -9.43489e+04 Temperature Pressure (bar) Constr. rmsd 3.04257e+02 -1.89225e+01 2.00477e-04 DD step 273999 load imb.: force 22.7% Step Time Lambda 274000 5480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95711e+03 1.22644e+04 3.83373e+01 7.31469e+01 -9.12032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50922e+04 -1.51866e+04 -1.26149e+05 3.16035e+04 -9.45455e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 8.24139e+00 1.91192e-04 DD step 274499 load imb.: force 18.2% Step Time Lambda 274500 5490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20754e+03 1.23208e+04 3.06591e+01 6.69067e+01 -9.08898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47360e+04 -1.52827e+04 -1.25283e+05 3.13545e+04 -9.39280e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 5.74626e+01 1.88907e-04 DD step 274999 load imb.: force 21.6% Step Time Lambda 275000 5500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86137e+03 1.23381e+04 3.02500e+01 5.16494e+01 -9.08854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51027e+04 -1.51282e+04 -1.25835e+05 3.10301e+04 -9.48049e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 -1.03200e+01 1.94351e-04 DD step 275499 load imb.: force 18.2% Step Time Lambda 275500 5510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05732e+03 1.23579e+04 3.59026e+01 7.22375e+01 -9.13200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46894e+04 -1.52306e+04 -1.25717e+05 3.16206e+04 -9.40960e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 -9.04646e+00 1.91998e-04 DD step 275999 load imb.: force 21.4% Step Time Lambda 276000 5520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01702e+03 1.20745e+04 4.20152e+01 7.06436e+01 -9.09901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44779e+04 -1.50172e+04 -1.25281e+05 3.10076e+04 -9.42735e+04 Temperature Pressure (bar) Constr. rmsd 2.96603e+02 1.35968e+01 1.93542e-04 DD step 276499 load imb.: force 20.7% Step Time Lambda 276500 5530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11972e+03 1.21752e+04 4.17732e+01 3.86993e+01 -9.08450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49012e+04 -1.53373e+04 -1.25708e+05 3.13888e+04 -9.43193e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 -1.48034e+02 2.05815e-04 DD step 276999 load imb.: force 19.3% Step Time Lambda 277000 5540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10531e+03 1.22136e+04 3.17479e+01 8.60872e+01 -9.12835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48413e+04 -1.53607e+04 -1.26049e+05 3.20373e+04 -9.40114e+04 Temperature Pressure (bar) Constr. rmsd 3.06452e+02 -1.53956e+01 2.05191e-04 DD step 277499 load imb.: force 18.5% Step Time Lambda 277500 5550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05314e+03 1.23888e+04 2.72138e+01 5.00879e+01 -9.09885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49822e+04 -1.52939e+04 -1.25745e+05 3.18115e+04 -9.39338e+04 Temperature Pressure (bar) Constr. rmsd 3.04293e+02 2.96638e+01 2.10340e-04 DD step 277999 load imb.: force 20.9% Step Time Lambda 278000 5560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14149e+03 1.21154e+04 4.55589e+01 6.33193e+01 -9.11887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44895e+04 -1.52225e+04 -1.25535e+05 3.15659e+04 -9.39691e+04 Temperature Pressure (bar) Constr. rmsd 3.01943e+02 3.55427e+01 2.05133e-04 DD step 278499 load imb.: force 19.0% Step Time Lambda 278500 5570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23451e+03 1.21109e+04 3.63468e+01 7.92999e+01 -9.13064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.51875e+04 -1.25448e+05 3.16526e+04 -9.37957e+04 Temperature Pressure (bar) Constr. rmsd 3.02773e+02 7.54464e+01 2.00552e-04 DD step 278999 load imb.: force 20.1% Step Time Lambda 279000 5580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17744e+03 1.22963e+04 3.62482e+01 7.53247e+01 -9.14265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44619e+04 -1.52789e+04 -1.25582e+05 3.09127e+04 -9.46693e+04 Temperature Pressure (bar) Constr. rmsd 2.95695e+02 -1.20298e+01 1.99334e-04 DD step 279499 load imb.: force 21.8% Step Time Lambda 279500 5590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14501e+03 1.20509e+04 3.20960e+01 4.79853e+01 -9.11013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41047e+04 -1.52227e+04 -1.25153e+05 3.12044e+04 -9.39483e+04 Temperature Pressure (bar) Constr. rmsd 2.98485e+02 -5.00673e-02 2.00159e-04 DD step 279999 load imb.: force 20.7% Step Time Lambda 280000 5600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15923e+03 1.20830e+04 3.93433e+01 4.57084e+01 -9.10085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45892e+04 -1.52612e+04 -1.25532e+05 3.10802e+04 -9.44514e+04 Temperature Pressure (bar) Constr. rmsd 2.97297e+02 4.10349e+01 1.97323e-04 DD step 280499 load imb.: force 17.9% Step Time Lambda 280500 5610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95012e+03 1.21579e+04 4.73074e+01 7.90338e+01 -9.05867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46402e+04 -1.52386e+04 -1.25231e+05 3.14305e+04 -9.38007e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 -6.11640e+01 1.90121e-04 DD step 280999 load imb.: force 22.6% Step Time Lambda 281000 5620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94670e+03 1.21900e+04 4.85672e+01 6.87590e+01 -9.08525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47128e+04 -1.52683e+04 -1.25580e+05 3.14881e+04 -9.40915e+04 Temperature Pressure (bar) Constr. rmsd 3.01199e+02 5.50407e+01 1.92549e-04 DD step 281499 load imb.: force 22.6% Step Time Lambda 281500 5630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85364e+03 1.24347e+04 2.89303e+01 6.39638e+01 -9.08816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49131e+04 -1.52443e+04 -1.25658e+05 3.17735e+04 -9.38843e+04 Temperature Pressure (bar) Constr. rmsd 3.03929e+02 -1.72821e+00 1.99904e-04 DD step 281999 load imb.: force 22.4% Step Time Lambda 282000 5640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13577e+03 1.22748e+04 3.60312e+01 7.03726e+01 -9.12087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51169e+04 -1.52947e+04 -1.26103e+05 3.11375e+04 -9.49658e+04 Temperature Pressure (bar) Constr. rmsd 2.97845e+02 3.40829e+01 1.98544e-04 DD step 282499 load imb.: force 22.5% Step Time Lambda 282500 5650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95671e+03 1.24024e+04 3.29833e+01 6.82303e+01 -9.08353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53308e+04 -1.52462e+04 -1.25952e+05 3.14926e+04 -9.44594e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 1.24123e+02 1.90918e-04 DD step 282999 load imb.: force 19.0% Step Time Lambda 283000 5660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02670e+03 1.23665e+04 4.35055e+01 4.57553e+01 -9.09254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47371e+04 -1.52451e+04 -1.25425e+05 3.07706e+04 -9.46545e+04 Temperature Pressure (bar) Constr. rmsd 2.94336e+02 6.28277e+01 1.91863e-04 DD step 283499 load imb.: force 19.5% Step Time Lambda 283500 5670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86859e+03 1.23267e+04 4.49809e+01 8.12386e+01 -9.05613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54370e+04 -1.52771e+04 -1.25954e+05 3.12250e+04 -9.47289e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 -8.66699e+01 1.85589e-04 DD step 283999 load imb.: force 19.7% Step Time Lambda 284000 5680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91778e+03 1.24533e+04 5.38182e+01 6.15544e+01 -9.13660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50748e+04 -1.52383e+04 -1.26193e+05 3.11097e+04 -9.50830e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 -1.35747e+02 1.85685e-04 DD step 284499 load imb.: force 17.1% Step Time Lambda 284500 5690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10105e+03 1.23362e+04 2.97785e+01 5.89908e+01 -9.05319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51974e+04 -1.53092e+04 -1.25513e+05 3.11243e+04 -9.43883e+04 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 3.89273e+01 1.90152e-04 DD step 284999 load imb.: force 18.8% Step Time Lambda 285000 5700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94798e+03 1.22841e+04 2.14832e+01 5.98342e+01 -9.08617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52924e+04 -1.52684e+04 -1.26109e+05 3.16595e+04 -9.44496e+04 Temperature Pressure (bar) Constr. rmsd 3.02838e+02 4.40099e+01 2.01850e-04 DD step 285499 load imb.: force 20.5% Step Time Lambda 285500 5710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93462e+03 1.23350e+04 3.81412e+01 7.41126e+01 -9.11313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.52103e+04 -1.25863e+05 3.18035e+04 -9.40598e+04 Temperature Pressure (bar) Constr. rmsd 3.04216e+02 5.67415e+01 1.97241e-04 DD step 285999 load imb.: force 26.2% Step Time Lambda 286000 5720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91028e+03 1.21198e+04 2.62194e+01 4.54982e+01 -9.10291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46094e+04 -1.51256e+04 -1.25662e+05 3.20102e+04 -9.36520e+04 Temperature Pressure (bar) Constr. rmsd 3.06193e+02 2.56392e+01 2.04983e-04 DD step 286499 load imb.: force 19.0% Step Time Lambda 286500 5730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15997e+03 1.23316e+04 3.12519e+01 4.74512e+01 -9.05515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50050e+04 -1.53879e+04 -1.25374e+05 3.17071e+04 -9.36670e+04 Temperature Pressure (bar) Constr. rmsd 3.03294e+02 7.26484e+01 2.06606e-04 DD step 286999 load imb.: force 21.6% Step Time Lambda 287000 5740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81374e+03 1.21221e+04 4.01218e+01 5.74062e+01 -9.10150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46619e+04 -1.50832e+04 -1.25727e+05 3.13398e+04 -9.43869e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 -5.19048e+01 1.93276e-04 DD step 287499 load imb.: force 19.1% Step Time Lambda 287500 5750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13186e+03 1.21250e+04 4.32562e+01 6.51772e+01 -9.05216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47944e+04 -1.52562e+04 -1.25207e+05 3.07470e+04 -9.44601e+04 Temperature Pressure (bar) Constr. rmsd 2.94110e+02 8.95304e+01 1.92656e-04 DD step 287999 load imb.: force 24.7% Step Time Lambda 288000 5760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95577e+03 1.23235e+04 3.67307e+01 6.63560e+01 -9.11628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45649e+04 -1.51699e+04 -1.25515e+05 3.13979e+04 -9.41174e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 -2.20103e+01 2.03601e-04 DD step 288499 load imb.: force 18.8% Step Time Lambda 288500 5770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11375e+03 1.22004e+04 2.22645e+01 7.88109e+01 -9.06159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48626e+04 -1.52953e+04 -1.25359e+05 3.13712e+04 -9.39874e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 -4.83746e+00 2.01668e-04 DD step 288999 load imb.: force 17.9% Step Time Lambda 289000 5780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15720e+03 1.21337e+04 3.08503e+01 6.45587e+01 -9.09753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44857e+04 -1.52260e+04 -1.25301e+05 3.13944e+04 -9.39062e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 6.95510e-01 1.92250e-04 DD step 289499 load imb.: force 19.1% Step Time Lambda 289500 5790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04034e+03 1.23754e+04 3.57130e+01 4.08096e+01 -9.16171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50789e+04 -1.52546e+04 -1.26458e+05 3.13928e+04 -9.50656e+04 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 1.15183e+01 2.05645e-04 DD step 289999 load imb.: force 21.2% Step Time Lambda 290000 5800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11859e+03 1.19652e+04 2.76036e+01 5.75736e+01 -9.16557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40084e+04 -1.51004e+04 -1.25595e+05 3.14220e+04 -9.41735e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 3.52385e+01 1.91170e-04 DD step 290499 load imb.: force 22.8% Step Time Lambda 290500 5810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83866e+03 1.20340e+04 4.24895e+01 5.77713e+01 -9.05438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39472e+04 -1.49790e+04 -1.24497e+05 3.12036e+04 -9.32934e+04 Temperature Pressure (bar) Constr. rmsd 2.98477e+02 -3.59270e+01 1.89541e-04 DD step 290999 load imb.: force 21.5% Step Time Lambda 291000 5820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01449e+03 1.23057e+04 2.80063e+01 5.01071e+01 -9.07210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55893e+04 -1.52730e+04 -1.26185e+05 3.20103e+04 -9.41746e+04 Temperature Pressure (bar) Constr. rmsd 3.06195e+02 -1.01770e+01 2.03890e-04 DD step 291499 load imb.: force 20.8% Step Time Lambda 291500 5830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05048e+03 1.22508e+04 2.62649e+01 6.04881e+01 -9.13893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45026e+04 -1.51187e+04 -1.25622e+05 3.15169e+04 -9.41056e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 8.61243e+01 2.01087e-04 DD step 291999 load imb.: force 16.8% Step Time Lambda 292000 5840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15047e+03 1.25843e+04 3.36440e+01 5.14958e+01 -9.11451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50448e+04 -1.54129e+04 -1.25783e+05 3.11279e+04 -9.46551e+04 Temperature Pressure (bar) Constr. rmsd 2.97753e+02 1.32804e+02 1.97484e-04 DD step 292499 load imb.: force 22.4% Step Time Lambda 292500 5850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00488e+03 1.23536e+04 4.47005e+01 5.04749e+01 -9.11252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45807e+04 -1.53752e+04 -1.25627e+05 3.13942e+04 -9.42332e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 1.43058e+01 1.92208e-04 DD step 292999 load imb.: force 22.2% Step Time Lambda 293000 5860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17230e+03 1.20966e+04 5.08140e+01 5.95611e+01 -9.11611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39496e+04 -1.53675e+04 -1.25099e+05 3.14230e+04 -9.36759e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 -3.64418e+01 2.02003e-04 DD step 293499 load imb.: force 20.4% Step Time Lambda 293500 5870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32313e+03 1.22232e+04 3.70187e+01 5.70252e+01 -9.09215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52110e+04 -1.53650e+04 -1.25857e+05 3.15656e+04 -9.42915e+04 Temperature Pressure (bar) Constr. rmsd 3.01941e+02 7.33121e+01 1.96323e-04 DD step 293999 load imb.: force 19.8% Step Time Lambda 294000 5880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04317e+03 1.22397e+04 4.29233e+01 7.23633e+01 -9.13081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47613e+04 -1.52848e+04 -1.25956e+05 3.14489e+04 -9.45072e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 -3.09311e+01 2.02449e-04 DD step 294499 load imb.: force 19.9% Step Time Lambda 294500 5890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06034e+03 1.24503e+04 3.98134e+01 7.28593e+01 -9.13259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46925e+04 -1.53459e+04 -1.25741e+05 3.12088e+04 -9.45322e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 -1.09663e+02 1.89852e-04 DD step 294999 load imb.: force 19.1% Step Time Lambda 295000 5900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99228e+03 1.23864e+04 4.46137e+01 6.45760e+01 -9.13886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43270e+04 -1.51904e+04 -1.25418e+05 3.19630e+04 -9.34552e+04 Temperature Pressure (bar) Constr. rmsd 3.05741e+02 -3.80145e+01 2.02615e-04 DD step 295499 load imb.: force 20.8% Step Time Lambda 295500 5910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21186e+03 1.24844e+04 3.10820e+01 4.43023e+01 -9.10340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49400e+04 -1.53897e+04 -1.25592e+05 3.15904e+04 -9.40017e+04 Temperature Pressure (bar) Constr. rmsd 3.02178e+02 9.37806e+01 1.95499e-04 DD step 295999 load imb.: force 19.0% Step Time Lambda 296000 5920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98714e+03 1.21696e+04 2.60905e+01 7.23927e+01 -9.13767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43919e+04 -1.50364e+04 -1.25550e+05 3.18559e+04 -9.36939e+04 Temperature Pressure (bar) Constr. rmsd 3.04717e+02 -1.11653e+02 2.05415e-04 DD step 296499 load imb.: force 18.5% Step Time Lambda 296500 5930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05053e+03 1.20879e+04 3.46951e+01 8.95971e+01 -9.06840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44102e+04 -1.52579e+04 -1.25089e+05 3.12403e+04 -9.38492e+04 Temperature Pressure (bar) Constr. rmsd 2.98829e+02 8.01902e+00 1.79402e-04 DD step 296999 load imb.: force 20.3% Step Time Lambda 297000 5940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08468e+03 1.21462e+04 3.80707e+01 5.97717e+01 -9.08918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44740e+04 -1.51511e+04 -1.25188e+05 3.15029e+04 -9.36853e+04 Temperature Pressure (bar) Constr. rmsd 3.01340e+02 -2.14404e+01 2.05623e-04 DD step 297499 load imb.: force 20.7% Step Time Lambda 297500 5950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91338e+03 1.24177e+04 2.72578e+01 8.08038e+01 -9.11856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51037e+04 -1.52292e+04 -1.26079e+05 3.13728e+04 -9.47065e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 2.28710e+01 1.96269e-04 DD step 297999 load imb.: force 20.5% Step Time Lambda 298000 5960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06889e+03 1.23244e+04 5.37326e+01 7.70014e+01 -9.10010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50232e+04 -1.52803e+04 -1.25780e+05 3.06855e+04 -9.50950e+04 Temperature Pressure (bar) Constr. rmsd 2.93521e+02 1.52414e+01 1.98967e-04 DD step 298499 load imb.: force 18.7% Step Time Lambda 298500 5970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46591e+03 1.22609e+04 3.50769e+01 6.18378e+01 -9.05266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50706e+04 -1.53997e+04 -1.25173e+05 3.08468e+04 -9.43264e+04 Temperature Pressure (bar) Constr. rmsd 2.95064e+02 4.68119e+01 1.97010e-04 DD step 298999 load imb.: force 19.8% Step Time Lambda 299000 5980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07964e+03 1.22923e+04 3.21059e+01 5.92874e+01 -9.09286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53511e+04 -1.53303e+04 -1.26147e+05 3.09263e+04 -9.52204e+04 Temperature Pressure (bar) Constr. rmsd 2.95825e+02 -1.03662e+00 1.93518e-04 DD step 299499 load imb.: force 20.8% Step Time Lambda 299500 5990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11323e+03 1.22910e+04 3.71798e+01 5.60655e+01 -9.12522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48257e+04 -1.52460e+04 -1.25826e+05 3.11209e+04 -9.47055e+04 Temperature Pressure (bar) Constr. rmsd 2.97686e+02 -1.23507e+01 1.89127e-04 DD step 299999 load imb.: force 24.6% Step Time Lambda 300000 6000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09519e+03 1.22129e+04 1.97307e+01 4.55894e+01 -9.03445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46818e+04 -1.53369e+04 -1.24990e+05 3.05733e+04 -9.44165e+04 Temperature Pressure (bar) Constr. rmsd 2.92449e+02 -3.09472e+01 1.91311e-04 DD step 300499 load imb.: force 22.7% Step Time Lambda 300500 6010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09097e+03 1.21005e+04 3.89517e+01 7.36562e+01 -9.06155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46669e+04 -1.52480e+04 -1.25226e+05 3.13373e+04 -9.38892e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 8.05092e+01 1.98290e-04 DD step 300999 load imb.: force 18.7% Step Time Lambda 301000 6020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20031e+03 1.23394e+04 2.71903e+01 5.61331e+01 -9.10187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45602e+04 -1.52830e+04 -1.25239e+05 3.12991e+04 -9.39398e+04 Temperature Pressure (bar) Constr. rmsd 2.99391e+02 6.41720e+01 1.95446e-04 DD step 301499 load imb.: force 22.7% Step Time Lambda 301500 6030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07782e+03 1.23347e+04 3.21217e+01 9.47035e+01 -9.12575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48326e+04 -1.52449e+04 -1.25796e+05 3.15504e+04 -9.42453e+04 Temperature Pressure (bar) Constr. rmsd 3.01795e+02 1.33517e+02 1.86467e-04 DD step 301999 load imb.: force 26.5% Step Time Lambda 302000 6040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24543e+03 1.25299e+04 4.65343e+01 5.87053e+01 -9.11866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.62484e+04 -1.54432e+04 -1.26998e+05 3.16794e+04 -9.53183e+04 Temperature Pressure (bar) Constr. rmsd 3.03028e+02 8.04481e+01 1.97906e-04 DD step 302499 load imb.: force 18.9% Step Time Lambda 302500 6050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97682e+03 1.21100e+04 2.98967e+01 7.76255e+01 -9.04823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46720e+04 -1.51596e+04 -1.25120e+05 3.16394e+04 -9.34802e+04 Temperature Pressure (bar) Constr. rmsd 3.02646e+02 -1.28300e+01 1.92371e-04 DD step 302999 load imb.: force 18.6% Step Time Lambda 303000 6060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17202e+03 1.23248e+04 4.62144e+01 4.93777e+01 -9.03560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52730e+04 -1.53579e+04 -1.25394e+05 3.15464e+04 -9.38481e+04 Temperature Pressure (bar) Constr. rmsd 3.01756e+02 -2.50211e+01 2.08893e-04 DD step 303499 load imb.: force 23.1% Step Time Lambda 303500 6070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08123e+03 1.23181e+04 2.50834e+01 6.02205e+01 -9.05176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50270e+04 -1.52366e+04 -1.25297e+05 3.14912e+04 -9.38054e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 4.91796e+01 1.94884e-04 DD step 303999 load imb.: force 18.3% Step Time Lambda 304000 6080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03574e+03 1.22197e+04 2.05618e+01 5.78462e+01 -9.10034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48454e+04 -1.51644e+04 -1.25679e+05 3.09701e+04 -9.47093e+04 Temperature Pressure (bar) Constr. rmsd 2.96245e+02 5.95343e+01 1.97273e-04 DD step 304499 load imb.: force 23.1% Step Time Lambda 304500 6090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90191e+03 1.23295e+04 3.72806e+01 6.38109e+01 -9.04552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48882e+04 -1.51677e+04 -1.25179e+05 3.18312e+04 -9.33474e+04 Temperature Pressure (bar) Constr. rmsd 3.04481e+02 -7.63961e+01 2.06174e-04 DD step 304999 load imb.: force 23.6% Step Time Lambda 305000 6100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12542e+03 1.22712e+04 3.60411e+01 6.33259e+01 -9.10706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44183e+04 -1.51839e+04 -1.25177e+05 3.12790e+04 -9.38979e+04 Temperature Pressure (bar) Constr. rmsd 2.99199e+02 -1.71237e+00 1.97081e-04 DD step 305499 load imb.: force 20.6% Step Time Lambda 305500 6110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21346e+03 1.19860e+04 5.16464e+01 7.43910e+01 -9.13903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44809e+04 -1.51570e+04 -1.25703e+05 3.12904e+04 -9.44123e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 6.15339e+01 1.93000e-04 DD step 305999 load imb.: force 18.7% Step Time Lambda 306000 6120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88931e+03 1.22118e+04 3.63954e+01 5.71143e+01 -9.12961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42800e+04 -1.52303e+04 -1.25612e+05 3.13505e+04 -9.42612e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 -3.65117e+01 1.98137e-04 DD step 306499 load imb.: force 24.6% Step Time Lambda 306500 6130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00218e+03 1.22474e+04 4.32478e+01 7.48234e+01 -9.11492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50596e+04 -1.52450e+04 -1.26086e+05 3.11112e+04 -9.49749e+04 Temperature Pressure (bar) Constr. rmsd 2.97594e+02 9.33572e+01 1.91002e-04 DD step 306999 load imb.: force 20.2% Step Time Lambda 307000 6140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18942e+03 1.24029e+04 3.38371e+01 7.12558e+01 -9.12275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56738e+04 -1.54113e+04 -1.26615e+05 3.12194e+04 -9.53959e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 3.95063e+01 1.92029e-04 DD step 307499 load imb.: force 21.1% Step Time Lambda 307500 6150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06752e+03 1.24104e+04 3.02772e+01 5.86273e+01 -9.10418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51671e+04 -1.54444e+04 -1.26086e+05 3.17322e+04 -9.43543e+04 Temperature Pressure (bar) Constr. rmsd 3.03534e+02 -5.35872e+01 2.00642e-04 DD step 307999 load imb.: force 20.4% Step Time Lambda 308000 6160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06253e+03 1.22444e+04 2.38511e+01 5.50556e+01 -9.04787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50751e+04 -1.53629e+04 -1.25531e+05 3.12816e+04 -9.42492e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 9.57951e+01 1.93378e-04 DD step 308499 load imb.: force 23.4% Step Time Lambda 308500 6170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86858e+03 1.24173e+04 4.19128e+01 5.16698e+01 -9.11969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54324e+04 -1.51571e+04 -1.26407e+05 3.10134e+04 -9.53935e+04 Temperature Pressure (bar) Constr. rmsd 2.96658e+02 -6.76647e+00 1.92251e-04 DD step 308999 load imb.: force 20.7% Step Time Lambda 309000 6180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07725e+03 1.23953e+04 4.94333e+01 5.60592e+01 -9.08295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50134e+04 -1.53945e+04 -1.25659e+05 3.16420e+04 -9.40173e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 -7.37108e+01 2.05157e-04 DD step 309499 load imb.: force 17.3% Step Time Lambda 309500 6190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98573e+03 1.22979e+04 2.51749e+01 7.52428e+01 -9.07392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45568e+04 -1.52867e+04 -1.25199e+05 3.19277e+04 -9.32710e+04 Temperature Pressure (bar) Constr. rmsd 3.05404e+02 2.91688e+00 1.93727e-04 DD step 309999 load imb.: force 18.8% Step Time Lambda 310000 6200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04537e+03 1.23961e+04 3.46701e+01 7.68644e+01 -9.15059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55503e+04 -1.54193e+04 -1.26923e+05 3.11778e+04 -9.57447e+04 Temperature Pressure (bar) Constr. rmsd 2.98231e+02 3.83012e+01 2.13406e-04 DD step 310499 load imb.: force 23.9% Step Time Lambda 310500 6210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97381e+03 1.21919e+04 3.97085e+01 4.99221e+01 -9.10356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44552e+04 -1.51702e+04 -1.25406e+05 3.11851e+04 -9.42206e+04 Temperature Pressure (bar) Constr. rmsd 2.98301e+02 2.60073e+01 1.87544e-04 DD step 310999 load imb.: force 19.3% Step Time Lambda 311000 6220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01392e+03 1.21518e+04 4.66619e+01 4.05677e+01 -9.12455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44532e+04 -1.50853e+04 -1.25531e+05 3.09849e+04 -9.45460e+04 Temperature Pressure (bar) Constr. rmsd 2.96386e+02 9.89719e+00 1.93578e-04 DD step 311499 load imb.: force 19.9% Step Time Lambda 311500 6230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04278e+03 1.23230e+04 4.90534e+01 5.94415e+01 -9.16348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48652e+04 -1.53195e+04 -1.26345e+05 3.10736e+04 -9.52717e+04 Temperature Pressure (bar) Constr. rmsd 2.97234e+02 -2.83077e+01 1.85618e-04 DD step 311999 load imb.: force 19.4% Step Time Lambda 312000 6240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08334e+03 1.22728e+04 4.05490e+01 6.74258e+01 -9.11923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43756e+04 -1.53132e+04 -1.25417e+05 3.13662e+04 -9.40507e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 4.31246e+01 1.90065e-04 DD step 312499 load imb.: force 21.4% Step Time Lambda 312500 6250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09917e+03 1.22125e+04 3.54357e+01 5.34750e+01 -9.13013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48300e+04 -1.52429e+04 -1.25974e+05 3.16213e+04 -9.43524e+04 Temperature Pressure (bar) Constr. rmsd 3.02473e+02 7.56019e+01 2.05091e-04 DD step 312999 load imb.: force 21.9% Step Time Lambda 313000 6260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10930e+03 1.24381e+04 3.62671e+01 4.96396e+01 -9.14967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50745e+04 -1.54079e+04 -1.26346e+05 3.12030e+04 -9.51427e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 -7.88062e+01 1.95272e-04 DD step 313499 load imb.: force 18.2% Step Time Lambda 313500 6270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07183e+03 1.20593e+04 4.52148e+01 6.15818e+01 -9.14437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50076e+04 -1.52072e+04 -1.26421e+05 3.15786e+04 -9.48421e+04 Temperature Pressure (bar) Constr. rmsd 3.02064e+02 -5.27161e+01 1.91618e-04 DD step 313999 load imb.: force 20.0% Step Time Lambda 314000 6280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14921e+03 1.24720e+04 4.36515e+01 6.72262e+01 -9.09812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48311e+04 -1.53791e+04 -1.25459e+05 3.12684e+04 -9.41909e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 1.33142e+01 1.98110e-04 DD step 314499 load imb.: force 21.8% Step Time Lambda 314500 6290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05565e+03 1.22741e+04 4.77180e+01 7.28201e+01 -9.15173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49365e+04 -1.51636e+04 -1.26167e+05 3.14744e+04 -9.46928e+04 Temperature Pressure (bar) Constr. rmsd 3.01068e+02 -1.69806e+01 1.95841e-04 DD step 314999 load imb.: force 19.3% Step Time Lambda 315000 6300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14958e+03 1.22512e+04 3.33141e+01 7.35808e+01 -9.18801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48357e+04 -1.53541e+04 -1.26562e+05 3.09232e+04 -9.56390e+04 Temperature Pressure (bar) Constr. rmsd 2.95796e+02 -4.06489e+01 1.93699e-04 DD step 315499 load imb.: force 21.9% Step Time Lambda 315500 6310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16585e+03 1.24219e+04 3.84552e+01 7.38381e+01 -9.11828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50133e+04 -1.53445e+04 -1.25841e+05 3.13368e+04 -9.45037e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 -6.89806e+01 1.97745e-04 DD step 315999 load imb.: force 20.4% Step Time Lambda 316000 6320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89119e+03 1.22964e+04 4.76333e+01 8.47146e+01 -9.12752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48177e+04 -1.51999e+04 -1.25973e+05 3.17192e+04 -9.42536e+04 Temperature Pressure (bar) Constr. rmsd 3.03410e+02 -5.01069e+01 1.95736e-04 DD step 316499 load imb.: force 22.8% Step Time Lambda 316500 6330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04559e+03 1.22655e+04 2.80040e+01 5.79969e+01 -9.15010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48230e+04 -1.52471e+04 -1.26174e+05 3.15835e+04 -9.45906e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 2.17910e+01 2.06379e-04 DD step 316999 load imb.: force 20.0% Step Time Lambda 317000 6340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03911e+03 1.21815e+04 2.45986e+01 3.78378e+01 -9.14882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50009e+04 -1.52477e+04 -1.26454e+05 3.14586e+04 -9.49952e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 3.50942e+01 2.02752e-04 DD step 317499 load imb.: force 19.4% Step Time Lambda 317500 6350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17745e+03 1.23186e+04 4.07043e+01 4.72758e+01 -9.12954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52080e+04 -1.53040e+04 -1.26223e+05 3.09488e+04 -9.52746e+04 Temperature Pressure (bar) Constr. rmsd 2.96040e+02 -1.01569e+01 1.94482e-04 DD step 317999 load imb.: force 19.6% Step Time Lambda 318000 6360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07135e+03 1.22426e+04 2.68898e+01 6.79207e+01 -9.13705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47324e+04 -1.53492e+04 -1.26043e+05 3.13242e+04 -9.47190e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 -7.66941e+01 2.01070e-04 DD step 318499 load imb.: force 21.5% Step Time Lambda 318500 6370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91355e+03 1.24213e+04 4.47710e+01 6.26645e+01 -9.16412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53542e+04 -1.53174e+04 -1.26871e+05 3.15378e+04 -9.53327e+04 Temperature Pressure (bar) Constr. rmsd 3.01675e+02 5.11075e+01 1.97807e-04 DD step 318999 load imb.: force 19.3% Step Time Lambda 319000 6380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90340e+03 1.21853e+04 4.25401e+01 5.60333e+01 -9.10514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48765e+04 -1.52181e+04 -1.25959e+05 3.14913e+04 -9.44674e+04 Temperature Pressure (bar) Constr. rmsd 3.01230e+02 -3.82995e+00 1.84516e-04 DD step 319499 load imb.: force 21.3% Step Time Lambda 319500 6390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99908e+03 1.23298e+04 3.92310e+01 7.71562e+01 -9.12915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43165e+04 -1.53459e+04 -1.25509e+05 3.17692e+04 -9.37393e+04 Temperature Pressure (bar) Constr. rmsd 3.03888e+02 -3.36609e+01 1.95267e-04 DD step 319999 load imb.: force 21.5% Step Time Lambda 320000 6400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93502e+03 1.20396e+04 2.83100e+01 6.62937e+01 -9.06627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43623e+04 -1.51202e+04 -1.25076e+05 3.10133e+04 -9.40626e+04 Temperature Pressure (bar) Constr. rmsd 2.96658e+02 5.94082e+01 1.87787e-04 DD step 320499 load imb.: force 20.0% Step Time Lambda 320500 6410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27129e+03 1.25234e+04 4.10278e+01 5.53541e+01 -9.09087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49515e+04 -1.54377e+04 -1.25407e+05 3.10460e+04 -9.43607e+04 Temperature Pressure (bar) Constr. rmsd 2.96970e+02 -4.16080e+01 2.00675e-04 DD step 320999 load imb.: force 19.1% Step Time Lambda 321000 6420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13888e+03 1.22057e+04 2.71178e+01 5.81405e+01 -9.16033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42799e+04 -1.52088e+04 -1.25662e+05 3.14240e+04 -9.42382e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 5.13378e+01 1.92850e-04 DD step 321499 load imb.: force 22.9% Step Time Lambda 321500 6430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87387e+03 1.21119e+04 4.15423e+01 5.23017e+01 -9.09593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44319e+04 -1.50890e+04 -1.25401e+05 3.12935e+04 -9.41070e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 -2.49330e+00 2.02801e-04 DD step 321999 load imb.: force 20.9% Step Time Lambda 322000 6440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09192e+03 1.21923e+04 3.50455e+01 5.50800e+01 -9.11659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52877e+04 -1.52615e+04 -1.26341e+05 3.10630e+04 -9.52777e+04 Temperature Pressure (bar) Constr. rmsd 2.97133e+02 5.84766e+01 1.90430e-04 DD step 322499 load imb.: force 20.3% Step Time Lambda 322500 6450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95071e+03 1.23520e+04 4.44172e+01 8.58688e+01 -9.09271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47488e+04 -1.52777e+04 -1.25521e+05 3.09875e+04 -9.45331e+04 Temperature Pressure (bar) Constr. rmsd 2.96411e+02 1.40915e+02 1.95338e-04 DD step 322999 load imb.: force 22.8% Step Time Lambda 323000 6460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90295e+03 1.20621e+04 3.72061e+01 8.85486e+01 -9.14490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44809e+04 -1.50328e+04 -1.25872e+05 3.16049e+04 -9.42670e+04 Temperature Pressure (bar) Constr. rmsd 3.02316e+02 4.74781e+00 1.96996e-04 DD step 323499 load imb.: force 20.8% Step Time Lambda 323500 6470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11601e+03 1.20344e+04 3.93148e+01 7.65456e+01 -9.13118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44296e+04 -1.51226e+04 -1.25598e+05 3.15025e+04 -9.40953e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 -2.44373e+01 2.03614e-04 DD step 323999 load imb.: force 21.1% Step Time Lambda 324000 6480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13794e+03 1.23519e+04 3.93130e+01 7.37487e+01 -9.12779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47973e+04 -1.52355e+04 -1.25708e+05 3.14509e+04 -9.42568e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 -1.66578e+01 1.87400e-04 DD step 324499 load imb.: force 25.3% Step Time Lambda 324500 6490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04675e+03 1.22590e+04 4.58412e+01 5.88512e+01 -9.07093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53148e+04 -1.50926e+04 -1.25706e+05 3.15686e+04 -9.41376e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 8.73003e+01 2.06273e-04 DD step 324999 load imb.: force 19.5% Step Time Lambda 325000 6500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10299e+03 1.22906e+04 2.30935e+01 5.12363e+01 -9.10073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50597e+04 -1.52094e+04 -1.25809e+05 3.18345e+04 -9.39740e+04 Temperature Pressure (bar) Constr. rmsd 3.04512e+02 -4.00549e+01 2.10143e-04 DD step 325499 load imb.: force 18.1% Step Time Lambda 325500 6510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24582e+03 1.19749e+04 2.69020e+01 6.70337e+01 -9.11290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41872e+04 -1.52237e+04 -1.25225e+05 3.16160e+04 -9.36091e+04 Temperature Pressure (bar) Constr. rmsd 3.02423e+02 -1.02840e+02 1.91960e-04 DD step 325999 load imb.: force 23.8% Step Time Lambda 326000 6520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09410e+03 1.24677e+04 3.12191e+01 5.35775e+01 -9.09823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53534e+04 -1.53594e+04 -1.26049e+05 3.10137e+04 -9.50349e+04 Temperature Pressure (bar) Constr. rmsd 2.96661e+02 5.24209e+01 1.90204e-04 DD step 326499 load imb.: force 20.8% Step Time Lambda 326500 6530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13460e+03 1.23225e+04 2.87373e+01 3.78527e+01 -9.12177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52001e+04 -1.53293e+04 -1.26223e+05 3.15161e+04 -9.47074e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 5.17551e+01 2.01477e-04 DD step 326999 load imb.: force 19.5% Step Time Lambda 327000 6540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10135e+03 1.22729e+04 3.75743e+01 5.52975e+01 -9.11591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48958e+04 -1.52864e+04 -1.25874e+05 3.12400e+04 -9.46342e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 -1.80596e+01 1.91405e-04 DD step 327499 load imb.: force 20.1% Step Time Lambda 327500 6550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10617e+03 1.22546e+04 2.83252e+01 8.01854e+01 -9.13713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52146e+04 -1.51849e+04 -1.26301e+05 3.12702e+04 -9.50312e+04 Temperature Pressure (bar) Constr. rmsd 2.99115e+02 2.67058e+01 2.02686e-04 DD step 327999 load imb.: force 18.9% Step Time Lambda 328000 6560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08253e+03 1.25287e+04 3.38291e+01 5.79795e+01 -9.12930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49442e+04 -1.52424e+04 -1.25777e+05 3.12812e+04 -9.44954e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 -1.02956e+00 1.93995e-04 DD step 328499 load imb.: force 18.9% Step Time Lambda 328500 6570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87648e+03 1.22128e+04 4.55562e+01 4.92329e+01 -9.07431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53385e+04 -1.51552e+04 -1.26053e+05 3.11901e+04 -9.48627e+04 Temperature Pressure (bar) Constr. rmsd 2.98348e+02 4.41760e+01 1.91769e-04 DD step 328999 load imb.: force 20.0% Step Time Lambda 329000 6580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04818e+03 1.22012e+04 2.98723e+01 4.28333e+01 -9.07881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47798e+04 -1.52382e+04 -1.25484e+05 3.09849e+04 -9.44991e+04 Temperature Pressure (bar) Constr. rmsd 2.96386e+02 2.19490e+01 1.84654e-04 DD step 329499 load imb.: force 20.9% Step Time Lambda 329500 6590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94863e+03 1.24421e+04 4.41765e+01 5.93989e+01 -9.09803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50536e+04 -1.53878e+04 -1.25927e+05 3.15454e+04 -9.43820e+04 Temperature Pressure (bar) Constr. rmsd 3.01747e+02 -4.03622e+01 1.91682e-04 DD step 329999 load imb.: force 19.7% Step Time Lambda 330000 6600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88150e+03 1.22179e+04 2.66689e+01 1.00584e+02 -9.13795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44286e+04 -1.51921e+04 -1.25774e+05 3.18314e+04 -9.39422e+04 Temperature Pressure (bar) Constr. rmsd 3.04482e+02 6.24016e+01 1.95267e-04 DD step 330499 load imb.: force 18.4% Step Time Lambda 330500 6610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13098e+03 1.21662e+04 3.72465e+01 5.46851e+01 -9.03751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43837e+04 -1.52590e+04 -1.24629e+05 3.19345e+04 -9.26942e+04 Temperature Pressure (bar) Constr. rmsd 3.05469e+02 6.82291e+01 2.01867e-04 DD step 330999 load imb.: force 19.1% Step Time Lambda 331000 6620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12708e+03 1.22691e+04 3.01627e+01 7.52526e+01 -9.12261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47808e+04 -1.53337e+04 -1.25839e+05 3.13116e+04 -9.45275e+04 Temperature Pressure (bar) Constr. rmsd 2.99511e+02 4.36582e+01 1.92410e-04 DD step 331499 load imb.: force 21.2% Step Time Lambda 331500 6630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24054e+03 1.22008e+04 3.80313e+01 6.95227e+01 -9.08301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48284e+04 -1.53810e+04 -1.25491e+05 3.12379e+04 -9.42528e+04 Temperature Pressure (bar) Constr. rmsd 2.98805e+02 6.55396e+00 1.99980e-04 DD step 331999 load imb.: force 21.0% Step Time Lambda 332000 6640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95216e+03 1.22047e+04 2.83179e+01 4.72612e+01 -9.16544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45831e+04 -1.51278e+04 -1.26133e+05 3.12140e+04 -9.49188e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 -4.54053e+01 2.01937e-04 DD step 332499 load imb.: force 20.3% Step Time Lambda 332500 6650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06977e+03 1.20413e+04 2.08170e+01 5.67791e+01 -9.10961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45224e+04 -1.50768e+04 -1.25507e+05 3.14880e+04 -9.40186e+04 Temperature Pressure (bar) Constr. rmsd 3.01198e+02 -5.55226e+01 2.00565e-04 DD step 332999 load imb.: force 19.2% Step Time Lambda 333000 6660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10464e+03 1.22337e+04 3.06873e+01 5.28620e+01 -9.10455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52930e+04 -1.52269e+04 -1.26143e+05 3.14520e+04 -9.46914e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 1.80233e+01 1.96781e-04 DD step 333499 load imb.: force 18.6% Step Time Lambda 333500 6670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96507e+03 1.23442e+04 3.41239e+01 5.28909e+01 -9.15001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49909e+04 -1.52197e+04 -1.26314e+05 3.12754e+04 -9.50391e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -5.69377e+01 1.92595e-04 DD step 333999 load imb.: force 17.3% Step Time Lambda 334000 6680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04342e+03 1.23960e+04 3.93533e+01 5.92641e+01 -9.09000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53167e+04 -1.53227e+04 -1.26001e+05 3.12586e+04 -9.47428e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 3.23494e+01 1.87122e-04 DD step 334499 load imb.: force 18.0% Step Time Lambda 334500 6690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00833e+03 1.20621e+04 4.25010e+01 4.69205e+01 -9.15051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41040e+04 -1.50845e+04 -1.25534e+05 3.12219e+04 -9.43119e+04 Temperature Pressure (bar) Constr. rmsd 2.98652e+02 -2.64361e+01 1.93983e-04 DD step 334999 load imb.: force 16.3% Step Time Lambda 335000 6700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19142e+03 1.22845e+04 1.95578e+01 5.72813e+01 -9.14707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46270e+04 -1.53127e+04 -1.25858e+05 3.17625e+04 -9.40951e+04 Temperature Pressure (bar) Constr. rmsd 3.03824e+02 1.11580e+01 1.91938e-04 DD step 335499 load imb.: force 20.0% Step Time Lambda 335500 6710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87450e+03 1.22994e+04 2.50500e+01 7.58411e+01 -9.05077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50950e+04 -1.51536e+04 -1.25481e+05 3.18072e+04 -9.36743e+04 Temperature Pressure (bar) Constr. rmsd 3.04251e+02 -4.64000e+01 1.96816e-04 DD step 335999 load imb.: force 21.9% Step Time Lambda 336000 6720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16084e+03 1.22126e+04 3.97973e+01 5.49784e+01 -9.13049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53220e+04 -1.52690e+04 -1.26428e+05 3.16331e+04 -9.47947e+04 Temperature Pressure (bar) Constr. rmsd 3.02586e+02 -3.14888e+01 2.10821e-04 DD step 336499 load imb.: force 19.4% Step Time Lambda 336500 6730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17441e+03 1.22961e+04 3.51764e+01 6.24517e+01 -9.14169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49428e+04 -1.53697e+04 -1.26161e+05 3.15059e+04 -9.46554e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 1.86396e+00 1.89020e-04 DD step 336999 load imb.: force 18.8% Step Time Lambda 337000 6740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98186e+03 1.21135e+04 2.35714e+01 5.03275e+01 -9.09650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45886e+04 -1.52487e+04 -1.25633e+05 3.17870e+04 -9.38461e+04 Temperature Pressure (bar) Constr. rmsd 3.04058e+02 -9.13588e+00 1.88992e-04 DD step 337499 load imb.: force 22.2% Step Time Lambda 337500 6750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18715e+03 1.22421e+04 2.89603e+01 5.80046e+01 -9.09430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51357e+04 -1.53650e+04 -1.25927e+05 3.08317e+04 -9.50958e+04 Temperature Pressure (bar) Constr. rmsd 2.94920e+02 5.85725e+01 1.86510e-04 DD step 337999 load imb.: force 18.4% Step Time Lambda 338000 6760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19700e+03 1.21090e+04 3.18681e+01 5.84956e+01 -9.10537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43714e+04 -1.51318e+04 -1.25161e+05 3.12317e+04 -9.39288e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 -4.42474e+00 1.92090e-04 DD step 338499 load imb.: force 22.4% Step Time Lambda 338500 6770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93043e+03 1.21957e+04 2.40432e+01 4.63672e+01 -9.03948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46283e+04 -1.50918e+04 -1.24918e+05 3.14030e+04 -9.35153e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 -4.25910e+01 1.99221e-04 DD step 338999 load imb.: force 19.9% Step Time Lambda 339000 6780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09967e+03 1.23287e+04 2.19760e+01 6.05960e+01 -9.17699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53408e+04 -1.53157e+04 -1.26915e+05 3.12984e+04 -9.56170e+04 Temperature Pressure (bar) Constr. rmsd 2.99385e+02 2.66553e+00 1.94263e-04 DD step 339499 load imb.: force 18.9% Step Time Lambda 339500 6790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99331e+03 1.22024e+04 4.48003e+01 6.52404e+01 -9.11220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45121e+04 -1.52435e+04 -1.25572e+05 3.12563e+04 -9.43156e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 -3.46704e+00 1.88342e-04 DD step 339999 load imb.: force 18.7% Step Time Lambda 340000 6800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21128e+03 1.24766e+04 3.03223e+01 5.24448e+01 -9.11041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52466e+04 -1.55790e+04 -1.26159e+05 3.11755e+04 -9.49837e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 -8.11341e+01 1.96745e-04 DD step 340499 load imb.: force 21.1% Step Time Lambda 340500 6810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18063e+03 1.23195e+04 2.99787e+01 7.35315e+01 -9.14092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53143e+04 -1.53292e+04 -1.26449e+05 3.14874e+04 -9.49616e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 1.14558e+02 1.95865e-04 DD step 340999 load imb.: force 18.5% Step Time Lambda 341000 6820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15832e+03 1.22161e+04 4.01199e+01 4.64163e+01 -9.10120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53234e+04 -1.53794e+04 -1.26254e+05 3.13847e+04 -9.48692e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 1.16722e+01 1.99867e-04 DD step 341499 load imb.: force 19.0% Step Time Lambda 341500 6830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20338e+03 1.20356e+04 2.86037e+01 5.19941e+01 -9.07490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51720e+04 -1.53459e+04 -1.25947e+05 3.14277e+04 -9.45197e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 8.29278e+01 2.00718e-04 DD step 341999 load imb.: force 22.1% Step Time Lambda 342000 6840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93631e+03 1.22921e+04 4.91665e+01 6.19908e+01 -9.09180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49498e+04 -1.53081e+04 -1.25836e+05 3.14442e+04 -9.43922e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 -5.87428e+01 1.93720e-04 DD step 342499 load imb.: force 17.7% Step Time Lambda 342500 6850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04065e+03 1.22899e+04 2.71568e+01 4.14970e+01 -9.14297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41393e+04 -1.51913e+04 -1.25361e+05 3.12141e+04 -9.41470e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 5.14560e+01 2.09919e-04 DD step 342999 load imb.: force 19.9% Step Time Lambda 343000 6860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95053e+03 1.22409e+04 2.59087e+01 4.99956e+01 -9.11312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52428e+04 -1.52714e+04 -1.26378e+05 3.10639e+04 -9.53141e+04 Temperature Pressure (bar) Constr. rmsd 2.97142e+02 3.94148e-01 1.97517e-04 DD step 343499 load imb.: force 23.2% Step Time Lambda 343500 6870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06171e+03 1.22911e+04 2.93817e+01 6.38536e+01 -9.14124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47000e+04 -1.51773e+04 -1.25844e+05 3.11686e+04 -9.46751e+04 Temperature Pressure (bar) Constr. rmsd 2.98143e+02 1.66850e+01 2.00340e-04 DD step 343999 load imb.: force 24.9% Step Time Lambda 344000 6880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19869e+03 1.23168e+04 3.45440e+01 7.18955e+01 -9.13245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46046e+04 -1.53593e+04 -1.25666e+05 3.07553e+04 -9.49111e+04 Temperature Pressure (bar) Constr. rmsd 2.94189e+02 -9.73398e+01 1.88826e-04 DD step 344499 load imb.: force 19.0% Step Time Lambda 344500 6890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06458e+03 1.23110e+04 3.63519e+01 5.39328e+01 -9.09633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49529e+04 -1.53482e+04 -1.25798e+05 3.12929e+04 -9.45056e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 -4.37944e+01 1.76765e-04 DD step 344999 load imb.: force 17.7% Step Time Lambda 345000 6900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09820e+03 1.21267e+04 2.57649e+01 5.32667e+01 -9.16018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42292e+04 -1.52103e+04 -1.25737e+05 3.24716e+04 -9.32659e+04 Temperature Pressure (bar) Constr. rmsd 3.10607e+02 -1.15507e+01 1.95949e-04 DD step 345499 load imb.: force 22.7% Step Time Lambda 345500 6910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16675e+03 1.22064e+04 2.63402e+01 7.64873e+01 -9.10880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49879e+04 -1.52280e+04 -1.25828e+05 3.15197e+04 -9.43082e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 -1.88163e+01 1.88222e-04 DD step 345999 load imb.: force 21.2% Step Time Lambda 346000 6920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09643e+03 1.23611e+04 3.49398e+01 6.94491e+01 -9.10369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47647e+04 -1.51726e+04 -1.25412e+05 3.13557e+04 -9.40566e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 -1.20074e+01 1.91495e-04 DD step 346499 load imb.: force 19.8% Step Time Lambda 346500 6930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90103e+03 1.22799e+04 3.54106e+01 5.68323e+01 -9.10563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48764e+04 -1.51733e+04 -1.25833e+05 3.16783e+04 -9.41545e+04 Temperature Pressure (bar) Constr. rmsd 3.03018e+02 8.32539e+01 1.92282e-04 DD step 346999 load imb.: force 20.3% Step Time Lambda 347000 6940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92427e+03 1.22835e+04 3.66125e+01 9.57687e+01 -9.14075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50306e+04 -1.51738e+04 -1.26272e+05 3.14315e+04 -9.48403e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 -1.08421e+02 2.00523e-04 DD step 347499 load imb.: force 23.2% Step Time Lambda 347500 6950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03702e+03 1.24315e+04 2.78118e+01 4.89937e+01 -9.10596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49407e+04 -1.53987e+04 -1.25854e+05 3.15829e+04 -9.42709e+04 Temperature Pressure (bar) Constr. rmsd 3.02105e+02 -8.06444e+01 1.96480e-04 DD step 347999 load imb.: force 20.3% Step Time Lambda 348000 6960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06562e+03 1.21667e+04 4.57095e+01 4.66540e+01 -9.17099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41599e+04 -1.51663e+04 -1.25711e+05 3.10938e+04 -9.46176e+04 Temperature Pressure (bar) Constr. rmsd 2.97427e+02 -5.10319e+00 1.96544e-04 DD step 348499 load imb.: force 20.7% Step Time Lambda 348500 6970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76876e+03 1.24231e+04 3.02205e+01 6.27120e+01 -9.12678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.51463e+04 -1.25942e+05 3.12148e+04 -9.47276e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 1.07081e+02 1.87085e-04 DD step 348999 load imb.: force 18.7% Step Time Lambda 349000 6980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99263e+03 1.20791e+04 2.59755e+01 6.20863e+01 -9.09772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45830e+04 -1.51237e+04 -1.25524e+05 3.13102e+04 -9.42139e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 -5.78762e+01 1.94547e-04 DD step 349499 load imb.: force 18.8% Step Time Lambda 349500 6990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01639e+03 1.22280e+04 3.90131e+01 5.52605e+01 -9.10771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48532e+04 -1.52117e+04 -1.25803e+05 3.18125e+04 -9.39908e+04 Temperature Pressure (bar) Constr. rmsd 3.04302e+02 6.59528e+01 2.02255e-04 DD step 349999 load imb.: force 21.8% Step Time Lambda 350000 7000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97755e+03 1.21078e+04 3.94723e+01 7.07639e+01 -9.06084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45381e+04 -1.52221e+04 -1.25173e+05 3.11675e+04 -9.40055e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 -4.14604e+01 1.87648e-04 DD step 350499 load imb.: force 21.5% Step Time Lambda 350500 7010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13303e+03 1.22657e+04 5.51871e+01 6.87773e+01 -9.16450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47642e+04 -1.53198e+04 -1.26206e+05 3.15187e+04 -9.46876e+04 Temperature Pressure (bar) Constr. rmsd 3.01492e+02 -3.42303e+01 1.87133e-04 DD step 350999 load imb.: force 19.0% Step Time Lambda 351000 7020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11258e+03 1.21537e+04 2.59589e+01 4.95680e+01 -9.09502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46363e+04 -1.52433e+04 -1.25488e+05 3.14743e+04 -9.40137e+04 Temperature Pressure (bar) Constr. rmsd 3.01067e+02 -1.98184e+01 1.91884e-04 DD step 351499 load imb.: force 23.3% Step Time Lambda 351500 7030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06918e+03 1.21771e+04 2.56828e+01 6.11859e+01 -9.18658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45548e+04 -1.52552e+04 -1.26343e+05 3.11481e+04 -9.51945e+04 Temperature Pressure (bar) Constr. rmsd 2.97947e+02 2.83270e+01 2.00131e-04 DD step 351999 load imb.: force 20.2% Step Time Lambda 352000 7040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96966e+03 1.23123e+04 3.29909e+01 8.04844e+01 -9.08227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49350e+04 -1.52770e+04 -1.25639e+05 3.12008e+04 -9.44385e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 -1.00940e+01 1.92752e-04 DD step 352499 load imb.: force 19.5% Step Time Lambda 352500 7050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10410e+03 1.24192e+04 4.44590e+01 4.08597e+01 -9.11938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53098e+04 -1.53713e+04 -1.26266e+05 3.09512e+04 -9.53151e+04 Temperature Pressure (bar) Constr. rmsd 2.96064e+02 1.26222e+01 1.96295e-04 DD step 352999 load imb.: force 22.9% Step Time Lambda 353000 7060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14251e+03 1.21123e+04 3.25337e+01 7.17706e+01 -9.09224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45037e+04 -1.51926e+04 -1.25260e+05 3.09082e+04 -9.43514e+04 Temperature Pressure (bar) Constr. rmsd 2.95652e+02 -4.62446e-01 1.92090e-04 DD step 353499 load imb.: force 22.0% Step Time Lambda 353500 7070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07471e+03 1.20024e+04 4.02037e+01 4.71531e+01 -9.14614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43546e+04 -1.51798e+04 -1.25831e+05 3.11590e+04 -9.46722e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 -3.90364e+01 1.93329e-04 DD step 353999 load imb.: force 18.4% Step Time Lambda 354000 7080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08551e+03 1.24490e+04 5.02721e+01 6.10092e+01 -9.11430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48864e+04 -1.55461e+04 -1.25930e+05 3.10422e+04 -9.48875e+04 Temperature Pressure (bar) Constr. rmsd 2.96933e+02 1.49937e+01 1.89499e-04 DD step 354499 load imb.: force 18.8% Step Time Lambda 354500 7090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12653e+03 1.23723e+04 3.37673e+01 5.54738e+01 -9.10414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48186e+04 -1.51993e+04 -1.25471e+05 3.12826e+04 -9.41885e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 -3.85607e+00 1.92635e-04 DD step 354999 load imb.: force 20.0% Step Time Lambda 355000 7100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19387e+03 1.23630e+04 4.08784e+01 5.92058e+01 -9.13793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49218e+04 -1.52342e+04 -1.25878e+05 3.19188e+04 -9.39595e+04 Temperature Pressure (bar) Constr. rmsd 3.05319e+02 1.72966e+01 2.01936e-04 DD step 355499 load imb.: force 18.9% Step Time Lambda 355500 7110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07303e+03 1.23842e+04 3.16496e+01 6.22927e+01 -9.15195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48966e+04 -1.52803e+04 -1.26145e+05 3.14581e+04 -9.46872e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 -9.56313e+01 1.92772e-04 DD step 355999 load imb.: force 19.5% Step Time Lambda 356000 7120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22821e+03 1.20673e+04 4.73852e+01 5.41272e+01 -9.12434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52842e+04 -1.53675e+04 -1.26498e+05 3.14344e+04 -9.50637e+04 Temperature Pressure (bar) Constr. rmsd 3.00685e+02 8.50003e+01 2.02153e-04 DD step 356499 load imb.: force 19.7% Step Time Lambda 356500 7130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99570e+03 1.23176e+04 2.56437e+01 4.78679e+01 -9.10118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46344e+04 -1.52155e+04 -1.25475e+05 3.11308e+04 -9.43441e+04 Temperature Pressure (bar) Constr. rmsd 2.97782e+02 -1.10302e+02 2.07266e-04 DD step 356999 load imb.: force 21.9% Step Time Lambda 357000 7140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14467e+03 1.19529e+04 4.29675e+01 8.38190e+01 -9.08562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44655e+04 -1.52525e+04 -1.25350e+05 3.09349e+04 -9.44150e+04 Temperature Pressure (bar) Constr. rmsd 2.95907e+02 3.89673e+01 1.89159e-04 DD step 357499 load imb.: force 21.6% Step Time Lambda 357500 7150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17441e+03 1.20876e+04 3.43223e+01 7.31460e+01 -9.13894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46646e+04 -1.52254e+04 -1.25910e+05 3.09242e+04 -9.49857e+04 Temperature Pressure (bar) Constr. rmsd 2.95805e+02 1.71291e+01 1.89485e-04 DD step 357999 load imb.: force 19.9% Step Time Lambda 358000 7160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09506e+03 1.23301e+04 3.04309e+01 8.00217e+01 -9.04475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52238e+04 -1.53975e+04 -1.25533e+05 3.15675e+04 -9.39657e+04 Temperature Pressure (bar) Constr. rmsd 3.01959e+02 -3.15711e+01 1.96031e-04 DD step 358499 load imb.: force 17.4% Step Time Lambda 358500 7170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96303e+03 1.20030e+04 3.67072e+01 4.83354e+01 -9.08448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44356e+04 -1.52696e+04 -1.25499e+05 3.14424e+04 -9.40565e+04 Temperature Pressure (bar) Constr. rmsd 3.00762e+02 -6.32991e+00 1.87076e-04 DD step 358999 load imb.: force 19.9% Step Time Lambda 359000 7180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96439e+03 1.22155e+04 3.15923e+01 4.36677e+01 -9.13279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45536e+04 -1.51696e+04 -1.25796e+05 3.14854e+04 -9.43105e+04 Temperature Pressure (bar) Constr. rmsd 3.01173e+02 -2.98731e+01 1.97972e-04 DD step 359499 load imb.: force 19.1% Step Time Lambda 359500 7190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20888e+03 1.20295e+04 4.22563e+01 9.31613e+01 -9.09416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48483e+04 -1.53310e+04 -1.25747e+05 3.14803e+04 -9.42668e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 -1.67249e+01 1.92874e-04 DD step 359999 load imb.: force 19.7% Step Time Lambda 360000 7200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93777e+03 1.22809e+04 3.15206e+01 6.77715e+01 -9.14246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48533e+04 -1.52764e+04 -1.26236e+05 3.17534e+04 -9.44830e+04 Temperature Pressure (bar) Constr. rmsd 3.03737e+02 -6.89556e+01 1.94116e-04 DD step 360499 load imb.: force 17.2% Step Time Lambda 360500 7210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17910e+03 1.24202e+04 3.60390e+01 5.73113e+01 -9.13823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55598e+04 -1.53598e+04 -1.26609e+05 3.15682e+04 -9.50410e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 5.08907e+01 2.03737e-04 DD step 360999 load imb.: force 20.2% Step Time Lambda 361000 7220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11315e+03 1.22557e+04 2.32133e+01 6.39854e+01 -9.12001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48124e+04 -1.52657e+04 -1.25822e+05 3.15534e+04 -9.42689e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 -4.12494e+01 2.01664e-04 DD step 361499 load imb.: force 20.6% Step Time Lambda 361500 7230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10309e+03 1.23598e+04 3.34290e+01 4.56760e+01 -9.03826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50262e+04 -1.52621e+04 -1.25129e+05 3.14055e+04 -9.37234e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 -1.07775e+02 2.04137e-04 DD step 361999 load imb.: force 19.4% Step Time Lambda 362000 7240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00182e+03 1.22360e+04 4.07676e+01 7.28675e+01 -9.15256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41058e+04 -1.51841e+04 -1.25464e+05 3.09321e+04 -9.45319e+04 Temperature Pressure (bar) Constr. rmsd 2.95881e+02 8.41907e+01 1.92962e-04 DD step 362499 load imb.: force 22.5% Step Time Lambda 362500 7250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01782e+03 1.21945e+04 2.52816e+01 4.53892e+01 -9.16177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46081e+04 -1.53510e+04 -1.26294e+05 3.12213e+04 -9.50725e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 -7.02050e+01 1.97381e-04 DD step 362999 load imb.: force 23.5% Step Time Lambda 363000 7260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79489e+03 1.22280e+04 5.69692e+01 5.98139e+01 -9.12646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43697e+04 -1.52307e+04 -1.25725e+05 3.14345e+04 -9.42908e+04 Temperature Pressure (bar) Constr. rmsd 3.00687e+02 -2.94108e+01 1.95909e-04 DD step 363499 load imb.: force 18.2% Step Time Lambda 363500 7270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14292e+03 1.23743e+04 3.90764e+01 5.79360e+01 -9.14661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54919e+04 -1.53007e+04 -1.26645e+05 3.19251e+04 -9.47195e+04 Temperature Pressure (bar) Constr. rmsd 3.05379e+02 1.33184e+01 2.05866e-04 DD step 363999 load imb.: force 23.7% Step Time Lambda 364000 7280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99961e+03 1.20846e+04 2.80767e+01 4.62058e+01 -9.10357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45427e+04 -1.52690e+04 -1.25689e+05 3.14616e+04 -9.42272e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 3.94004e+01 1.90724e-04 DD step 364499 load imb.: force 20.0% Step Time Lambda 364500 7290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97113e+03 1.22168e+04 4.59257e+01 7.22079e+01 -9.16245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44859e+04 -1.52497e+04 -1.26054e+05 3.17404e+04 -9.43136e+04 Temperature Pressure (bar) Constr. rmsd 3.03613e+02 -4.55385e+01 1.94583e-04 DD step 364999 load imb.: force 17.8% Step Time Lambda 365000 7300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04229e+03 1.21723e+04 2.91359e+01 6.19250e+01 -9.12185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47878e+04 -1.51711e+04 -1.25872e+05 3.13759e+04 -9.44958e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 -8.31555e+01 2.06802e-04 DD step 365499 load imb.: force 20.2% Step Time Lambda 365500 7310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95275e+03 1.23439e+04 2.47630e+01 8.50499e+01 -9.09762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38975e+04 -1.52007e+04 -1.24668e+05 3.14207e+04 -9.32472e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 -1.15075e+02 1.88184e-04 DD step 365999 load imb.: force 21.7% Step Time Lambda 366000 7320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18198e+03 1.22969e+04 3.24570e+01 7.25515e+01 -9.10926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46248e+04 -1.52238e+04 -1.25357e+05 3.17490e+04 -9.36083e+04 Temperature Pressure (bar) Constr. rmsd 3.03695e+02 -7.29255e+01 1.94454e-04 DD step 366499 load imb.: force 18.4% Step Time Lambda 366500 7330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88079e+03 1.23504e+04 3.37905e+01 5.47929e+01 -9.09615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50284e+04 -1.53347e+04 -1.26005e+05 3.07053e+04 -9.52995e+04 Temperature Pressure (bar) Constr. rmsd 2.93711e+02 -3.02115e+01 2.01011e-04 DD step 366999 load imb.: force 20.3% Step Time Lambda 367000 7340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12959e+03 1.23997e+04 5.27709e+01 6.13207e+01 -9.13120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49932e+04 -1.54219e+04 -1.26084e+05 3.15546e+04 -9.45291e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 -2.46610e+01 1.87778e-04 DD step 367499 load imb.: force 23.9% Step Time Lambda 367500 7350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17402e+03 1.21700e+04 4.32756e+01 7.85901e+01 -9.15337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45138e+04 -1.52905e+04 -1.25872e+05 3.15283e+04 -9.43439e+04 Temperature Pressure (bar) Constr. rmsd 3.01583e+02 9.89178e+00 1.89312e-04 DD step 367999 load imb.: force 20.5% Step Time Lambda 368000 7360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11313e+03 1.21636e+04 2.81045e+01 5.17251e+01 -9.10084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47912e+04 -1.53321e+04 -1.25775e+05 3.12285e+04 -9.45467e+04 Temperature Pressure (bar) Constr. rmsd 2.98716e+02 -3.43184e+01 1.93090e-04 DD step 368499 load imb.: force 18.6% Step Time Lambda 368500 7370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13120e+03 1.20301e+04 2.87675e+01 6.98558e+01 -9.12947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44502e+04 -1.51090e+04 -1.25594e+05 3.13978e+04 -9.41962e+04 Temperature Pressure (bar) Constr. rmsd 3.00335e+02 2.22585e+00 1.98069e-04 DD step 368999 load imb.: force 17.8% Step Time Lambda 369000 7380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16083e+03 1.21567e+04 3.83989e+01 7.25138e+01 -9.06541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46169e+04 -1.53357e+04 -1.25178e+05 3.13251e+04 -9.38532e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 9.01473e+01 1.90026e-04 DD step 369499 load imb.: force 24.3% Step Time Lambda 369500 7390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18584e+03 1.23367e+04 3.63426e+01 7.41329e+01 -9.16276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45044e+04 -1.52206e+04 -1.25720e+05 3.08333e+04 -9.48863e+04 Temperature Pressure (bar) Constr. rmsd 2.94935e+02 3.63208e+01 2.00361e-04 DD step 369999 load imb.: force 23.5% Step Time Lambda 370000 7400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93157e+03 1.24061e+04 4.77705e+01 5.43931e+01 -9.09906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48795e+04 -1.52174e+04 -1.25648e+05 3.12332e+04 -9.44144e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 1.17426e+02 1.94428e-04 DD step 370499 load imb.: force 22.0% Step Time Lambda 370500 7410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97938e+03 1.23257e+04 2.66458e+01 7.35275e+01 -9.17668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50550e+04 -1.52856e+04 -1.26702e+05 3.10505e+04 -9.56516e+04 Temperature Pressure (bar) Constr. rmsd 2.97013e+02 -1.53360e+01 2.09582e-04 DD step 370999 load imb.: force 23.7% Step Time Lambda 371000 7420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08261e+03 1.22618e+04 2.84006e+01 5.48418e+01 -9.05403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50379e+04 -1.53795e+04 -1.25530e+05 3.13200e+04 -9.42101e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 1.14480e+02 1.95015e-04 DD step 371499 load imb.: force 17.2% Step Time Lambda 371500 7430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20084e+03 1.23290e+04 3.67789e+01 6.34383e+01 -9.12108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47257e+04 -1.52728e+04 -1.25579e+05 3.15707e+04 -9.40085e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 4.33906e+01 1.93938e-04 DD step 371999 load imb.: force 23.2% Step Time Lambda 372000 7440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02893e+03 1.21282e+04 2.51631e+01 7.47915e+01 -9.09781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47716e+04 -1.52351e+04 -1.25728e+05 3.17191e+04 -9.40087e+04 Temperature Pressure (bar) Constr. rmsd 3.03408e+02 -7.26319e+01 1.96049e-04 DD step 372499 load imb.: force 19.8% Step Time Lambda 372500 7450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98032e+03 1.24304e+04 5.37424e+01 5.10737e+01 -9.09715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54576e+04 -1.53198e+04 -1.26233e+05 3.16937e+04 -9.45397e+04 Temperature Pressure (bar) Constr. rmsd 3.03166e+02 5.45014e+01 2.01330e-04 DD step 372999 load imb.: force 20.5% Step Time Lambda 373000 7460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07230e+03 1.25397e+04 2.57054e+01 3.95250e+01 -9.11230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49254e+04 -1.53873e+04 -1.25758e+05 3.20018e+04 -9.37566e+04 Temperature Pressure (bar) Constr. rmsd 3.06113e+02 -1.72310e+01 2.04156e-04 DD step 373499 load imb.: force 20.8% Step Time Lambda 373500 7470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15349e+03 1.23470e+04 2.73556e+01 4.59087e+01 -9.16299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50164e+04 -1.53626e+04 -1.26435e+05 3.15372e+04 -9.48980e+04 Temperature Pressure (bar) Constr. rmsd 3.01669e+02 3.83855e+01 1.97287e-04 DD step 373999 load imb.: force 20.0% Step Time Lambda 374000 7480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92291e+03 1.21367e+04 4.01328e+01 6.15039e+01 -9.10960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44639e+04 -1.50750e+04 -1.25474e+05 3.12362e+04 -9.42374e+04 Temperature Pressure (bar) Constr. rmsd 2.98790e+02 1.32167e+02 1.92754e-04 DD step 374499 load imb.: force 22.6% Step Time Lambda 374500 7490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03072e+03 1.23063e+04 3.28606e+01 6.86997e+01 -9.13585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44588e+04 -1.51849e+04 -1.25564e+05 3.18239e+04 -9.37398e+04 Temperature Pressure (bar) Constr. rmsd 3.04411e+02 -1.54325e+00 2.01859e-04 DD step 374999 load imb.: force 22.6% Step Time Lambda 375000 7500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04912e+03 1.22437e+04 3.25367e+01 6.85815e+01 -9.11795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53807e+04 -1.52481e+04 -1.26414e+05 3.11113e+04 -9.53030e+04 Temperature Pressure (bar) Constr. rmsd 2.97595e+02 -3.62351e+01 2.05968e-04 DD step 375499 load imb.: force 19.4% Step Time Lambda 375500 7510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90156e+03 1.25339e+04 3.75611e+01 7.03950e+01 -9.17091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44861e+04 -1.52331e+04 -1.25885e+05 3.08063e+04 -9.50786e+04 Temperature Pressure (bar) Constr. rmsd 2.94677e+02 1.44227e+01 1.86586e-04 DD step 375999 load imb.: force 19.5% Step Time Lambda 376000 7520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02737e+03 1.24237e+04 3.41218e+01 6.99759e+01 -9.10463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50234e+04 -1.53259e+04 -1.25840e+05 3.12783e+04 -9.45621e+04 Temperature Pressure (bar) Constr. rmsd 2.99192e+02 5.73453e+01 1.91073e-04 DD step 376499 load imb.: force 19.3% Step Time Lambda 376500 7530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88419e+03 1.22478e+04 4.27458e+01 5.87801e+01 -9.04942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50051e+04 -1.51624e+04 -1.25428e+05 3.16943e+04 -9.37339e+04 Temperature Pressure (bar) Constr. rmsd 3.03171e+02 -3.42700e+01 1.99596e-04 DD step 376999 load imb.: force 19.7% Step Time Lambda 377000 7540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33816e+03 1.21923e+04 3.86712e+01 4.57270e+01 -9.13359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51786e+04 -1.52740e+04 -1.26174e+05 3.13320e+04 -9.48417e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 6.69163e+01 1.94143e-04 DD step 377499 load imb.: force 17.2% Step Time Lambda 377500 7550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00207e+03 1.22795e+04 4.83890e+01 4.93502e+01 -9.08570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45080e+04 -1.51969e+04 -1.25183e+05 3.11287e+04 -9.40541e+04 Temperature Pressure (bar) Constr. rmsd 2.97761e+02 -5.23902e+01 1.98820e-04 DD step 377999 load imb.: force 18.8% Step Time Lambda 378000 7560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08171e+03 1.19682e+04 5.85427e+01 5.14356e+01 -9.07710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40732e+04 -1.49955e+04 -1.24680e+05 3.14621e+04 -9.32178e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 -3.61297e+01 1.97585e-04 DD step 378499 load imb.: force 21.6% Step Time Lambda 378500 7570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05767e+03 1.20821e+04 2.93064e+01 5.65233e+01 -9.14170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46853e+04 -1.53323e+04 -1.26209e+05 3.16537e+04 -9.45553e+04 Temperature Pressure (bar) Constr. rmsd 3.02783e+02 9.84607e+00 2.05843e-04 DD step 378999 load imb.: force 16.8% Step Time Lambda 379000 7580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05596e+03 1.22044e+04 2.93843e+01 8.55022e+01 -9.11070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50072e+04 -1.52883e+04 -1.26027e+05 3.14706e+04 -9.45567e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 8.56879e+01 1.93871e-04 DD step 379499 load imb.: force 20.3% Step Time Lambda 379500 7590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92882e+03 1.22081e+04 2.97276e+01 7.34518e+01 -9.09273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48127e+04 -1.51391e+04 -1.25639e+05 3.11388e+04 -9.45002e+04 Temperature Pressure (bar) Constr. rmsd 2.97857e+02 2.04927e+01 1.97185e-04 DD step 379999 load imb.: force 17.2% Step Time Lambda 380000 7600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09519e+03 1.22644e+04 4.62921e+01 7.88419e+01 -9.10102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46324e+04 -1.50676e+04 -1.25225e+05 3.17301e+04 -9.34953e+04 Temperature Pressure (bar) Constr. rmsd 3.03514e+02 -5.38293e+01 1.87055e-04 DD step 380499 load imb.: force 22.7% Step Time Lambda 380500 7610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11330e+03 1.22695e+04 4.83567e+01 6.20280e+01 -9.09693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44357e+04 -1.53533e+04 -1.25265e+05 3.14794e+04 -9.37857e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 -9.01917e+00 1.95260e-04 DD step 380999 load imb.: force 18.5% Step Time Lambda 381000 7620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09492e+03 1.23402e+04 2.66572e+01 6.74272e+01 -9.12191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46533e+04 -1.51560e+04 -1.25499e+05 3.13747e+04 -9.41245e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 9.38524e+01 1.96431e-04 DD step 381499 load imb.: force 19.9% Step Time Lambda 381500 7630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03520e+03 1.22666e+04 3.07416e+01 8.12951e+01 -9.20863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46608e+04 -1.51662e+04 -1.26500e+05 3.10985e+04 -9.54010e+04 Temperature Pressure (bar) Constr. rmsd 2.97472e+02 -2.26678e+01 1.87574e-04 DD step 381999 load imb.: force 19.0% Step Time Lambda 382000 7640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02614e+03 1.24209e+04 4.63804e+01 4.70365e+01 -9.10644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50481e+04 -1.53135e+04 -1.25886e+05 3.13933e+04 -9.44924e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 -7.04804e+01 1.93099e-04 DD step 382499 load imb.: force 19.9% Step Time Lambda 382500 7650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20605e+03 1.22005e+04 2.67250e+01 6.70650e+01 -9.11621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54174e+04 -1.53209e+04 -1.26400e+05 3.13193e+04 -9.50808e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 2.28057e+01 1.93611e-04 DD step 382999 load imb.: force 21.7% Step Time Lambda 383000 7660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11331e+03 1.24230e+04 3.03498e+01 5.19213e+01 -9.15617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51853e+04 -1.53403e+04 -1.26469e+05 3.18327e+04 -9.46360e+04 Temperature Pressure (bar) Constr. rmsd 3.04496e+02 -5.16422e+01 2.07097e-04 DD step 383499 load imb.: force 23.0% Step Time Lambda 383500 7670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13620e+03 1.24240e+04 3.79552e+01 6.16359e+01 -9.17214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54802e+04 -1.52406e+04 -1.26782e+05 3.12779e+04 -9.55044e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 4.73452e+01 1.95973e-04 DD step 383999 load imb.: force 17.7% Step Time Lambda 384000 7680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97020e+03 1.23343e+04 3.55891e+01 7.50138e+01 -9.13002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53608e+04 -1.53384e+04 -1.26584e+05 3.12289e+04 -9.53553e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 -7.32962e+01 1.92016e-04 DD step 384499 load imb.: force 18.6% Step Time Lambda 384500 7690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19554e+03 1.22322e+04 4.46720e+01 6.39058e+01 -9.19739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45887e+04 -1.52990e+04 -1.26325e+05 3.12662e+04 -9.50592e+04 Temperature Pressure (bar) Constr. rmsd 2.99076e+02 -2.09319e+00 1.81040e-04 DD step 384999 load imb.: force 23.1% Step Time Lambda 385000 7700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97735e+03 1.24125e+04 5.85344e+01 4.72385e+01 -9.13175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48542e+04 -1.53255e+04 -1.26002e+05 3.18114e+04 -9.41902e+04 Temperature Pressure (bar) Constr. rmsd 3.04291e+02 -1.24699e+02 2.00076e-04 DD step 385499 load imb.: force 19.6% Step Time Lambda 385500 7710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96981e+03 1.23557e+04 4.93767e+01 7.21869e+01 -9.16312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49970e+04 -1.51472e+04 -1.26328e+05 3.10551e+04 -9.52731e+04 Temperature Pressure (bar) Constr. rmsd 2.97057e+02 -3.64919e+01 1.98921e-04 DD step 385999 load imb.: force 20.0% Step Time Lambda 386000 7720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00967e+03 1.21864e+04 3.42818e+01 5.99949e+01 -9.07884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46189e+04 -1.53262e+04 -1.25443e+05 3.14219e+04 -9.40211e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 1.01491e+02 2.02773e-04 DD step 386499 load imb.: force 19.4% Step Time Lambda 386500 7730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13661e+03 1.23410e+04 4.37842e+01 7.74599e+01 -9.10696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50261e+04 -1.54083e+04 -1.25905e+05 3.11522e+04 -9.47529e+04 Temperature Pressure (bar) Constr. rmsd 2.97986e+02 -5.71842e+01 1.96538e-04 DD step 386999 load imb.: force 20.8% Step Time Lambda 387000 7740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98790e+03 1.21161e+04 2.91965e+01 7.86300e+01 -9.07989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45233e+04 -1.52675e+04 -1.25378e+05 3.14187e+04 -9.39591e+04 Temperature Pressure (bar) Constr. rmsd 3.00536e+02 -8.58647e+01 1.86704e-04 DD step 387499 load imb.: force 20.8% Step Time Lambda 387500 7750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07067e+03 1.22300e+04 3.83997e+01 5.24232e+01 -9.13482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50866e+04 -1.53402e+04 -1.26384e+05 3.10143e+04 -9.53693e+04 Temperature Pressure (bar) Constr. rmsd 2.96667e+02 -4.47326e+00 1.85578e-04 DD step 387999 load imb.: force 22.1% Step Time Lambda 388000 7760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94941e+03 1.19726e+04 3.90928e+01 6.09731e+01 -9.12782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36503e+04 -1.51134e+04 -1.25020e+05 3.12007e+04 -9.38190e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 -3.51501e+01 1.84544e-04 DD step 388499 load imb.: force 21.0% Step Time Lambda 388500 7770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96171e+03 1.23140e+04 4.44896e+01 6.22675e+01 -9.11846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50037e+04 -1.51811e+04 -1.25987e+05 3.14613e+04 -9.45256e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 4.87542e+01 1.95845e-04 DD step 388999 load imb.: force 19.9% Step Time Lambda 389000 7780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02801e+03 1.22288e+04 3.46566e+01 5.94290e+01 -9.08733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45083e+04 -1.52115e+04 -1.25242e+05 3.09132e+04 -9.43291e+04 Temperature Pressure (bar) Constr. rmsd 2.95700e+02 -3.71491e+01 1.92536e-04 DD step 389499 load imb.: force 18.6% Step Time Lambda 389500 7790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10130e+03 1.23692e+04 3.71876e+01 8.44022e+01 -9.14233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44265e+04 -1.54534e+04 -1.25711e+05 3.10355e+04 -9.46756e+04 Temperature Pressure (bar) Constr. rmsd 2.96870e+02 -3.26916e+01 1.88878e-04 DD step 389999 load imb.: force 20.2% Step Time Lambda 390000 7800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04841e+03 1.23879e+04 5.49048e+01 4.87288e+01 -9.07414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49751e+04 -1.54681e+04 -1.25645e+05 3.12257e+04 -9.44189e+04 Temperature Pressure (bar) Constr. rmsd 2.98689e+02 -6.82235e+01 1.76524e-04 DD step 390499 load imb.: force 17.7% Step Time Lambda 390500 7810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93812e+03 1.23203e+04 4.08503e+01 7.25391e+01 -9.02666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59278e+04 -1.52515e+04 -1.26074e+05 3.16339e+04 -9.44401e+04 Temperature Pressure (bar) Constr. rmsd 3.02594e+02 -2.00372e+01 1.93832e-04 DD step 390999 load imb.: force 22.5% Step Time Lambda 391000 7820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98330e+03 1.26026e+04 3.55910e+01 6.83957e+01 -9.13209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51245e+04 -1.53193e+04 -1.26075e+05 3.12032e+04 -9.48716e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 4.25072e+00 2.01029e-04 DD step 391499 load imb.: force 19.1% Step Time Lambda 391500 7830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36899e+03 1.22605e+04 3.07242e+01 7.55254e+01 -9.16445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52795e+04 -1.53841e+04 -1.26572e+05 3.17293e+04 -9.48431e+04 Temperature Pressure (bar) Constr. rmsd 3.03506e+02 2.60325e+01 2.12130e-04 DD step 391999 load imb.: force 23.7% Step Time Lambda 392000 7840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92487e+03 1.23135e+04 4.65750e+01 6.25180e+01 -9.12730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45063e+04 -1.51197e+04 -1.25551e+05 3.18573e+04 -9.36941e+04 Temperature Pressure (bar) Constr. rmsd 3.04731e+02 -2.59281e+01 1.97257e-04 DD step 392499 load imb.: force 20.5% Step Time Lambda 392500 7850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08560e+03 1.21792e+04 3.88085e+01 7.55722e+01 -9.15033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47442e+04 -1.52876e+04 -1.26156e+05 3.14224e+04 -9.47336e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -1.99886e+01 1.96925e-04 DD step 392999 load imb.: force 22.4% Step Time Lambda 393000 7860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93414e+03 1.22638e+04 4.07985e+01 6.45607e+01 -9.13333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50929e+04 -1.52532e+04 -1.26376e+05 3.10113e+04 -9.53647e+04 Temperature Pressure (bar) Constr. rmsd 2.96638e+02 1.64954e+01 1.90510e-04 DD step 393499 load imb.: force 22.2% Step Time Lambda 393500 7870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17034e+03 1.24875e+04 5.98808e+01 5.34261e+01 -9.09509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49182e+04 -1.53385e+04 -1.25437e+05 3.11845e+04 -9.42520e+04 Temperature Pressure (bar) Constr. rmsd 2.98295e+02 -3.36398e+01 1.93234e-04 DD step 393999 load imb.: force 20.1% Step Time Lambda 394000 7880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16969e+03 1.21726e+04 5.18791e+01 4.33273e+01 -9.13021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40935e+04 -1.51240e+04 -1.25082e+05 3.14948e+04 -9.35874e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 -1.42329e+02 2.03875e-04 DD step 394499 load imb.: force 17.2% Step Time Lambda 394500 7890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35489e+03 1.24132e+04 3.52540e+01 5.73267e+01 -9.12832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47833e+04 -1.54685e+04 -1.25674e+05 3.11816e+04 -9.44928e+04 Temperature Pressure (bar) Constr. rmsd 2.98267e+02 4.73465e+01 1.91309e-04 DD step 394999 load imb.: force 18.2% Step Time Lambda 395000 7900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94329e+03 1.20713e+04 4.29789e+01 7.22140e+01 -9.13771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45595e+04 -1.50884e+04 -1.25895e+05 3.10401e+04 -9.48552e+04 Temperature Pressure (bar) Constr. rmsd 2.96914e+02 -2.75879e+01 1.82994e-04 DD step 395499 load imb.: force 19.8% Step Time Lambda 395500 7910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97983e+03 1.21329e+04 3.54709e+01 7.56052e+01 -9.07827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44685e+04 -1.51548e+04 -1.25182e+05 3.07621e+04 -9.44201e+04 Temperature Pressure (bar) Constr. rmsd 2.94255e+02 2.12803e+01 1.95073e-04 DD step 395999 load imb.: force 24.7% Step Time Lambda 396000 7920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02945e+03 1.23668e+04 3.99938e+01 5.28384e+01 -9.10899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40484e+04 -1.50809e+04 -1.24730e+05 3.13485e+04 -9.33815e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 -1.12602e+02 1.99192e-04 DD step 396499 load imb.: force 19.3% Step Time Lambda 396500 7930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20862e+03 1.22556e+04 3.23932e+01 8.17026e+01 -9.10160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49831e+04 -1.53995e+04 -1.25820e+05 3.11785e+04 -9.46418e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 -3.27771e+01 2.03243e-04 DD step 396999 load imb.: force 17.6% Step Time Lambda 397000 7940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03505e+03 1.21170e+04 4.13979e+01 3.64473e+01 -9.14439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40659e+04 -1.50919e+04 -1.25372e+05 3.15649e+04 -9.38069e+04 Temperature Pressure (bar) Constr. rmsd 3.01934e+02 -2.58071e+01 1.99597e-04 DD step 397499 load imb.: force 24.6% Step Time Lambda 397500 7950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95147e+03 1.23167e+04 3.81438e+01 4.56852e+01 -9.10715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47027e+04 -1.52047e+04 -1.25627e+05 3.16560e+04 -9.39709e+04 Temperature Pressure (bar) Constr. rmsd 3.02805e+02 7.99050e+01 1.95966e-04 DD step 397999 load imb.: force 19.5% Step Time Lambda 398000 7960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99066e+03 1.21291e+04 4.41767e+01 4.83325e+01 -9.09084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46227e+04 -1.52767e+04 -1.25596e+05 3.16832e+04 -9.39123e+04 Temperature Pressure (bar) Constr. rmsd 3.03066e+02 2.25895e+01 1.93500e-04 DD step 398499 load imb.: force 19.6% Step Time Lambda 398500 7970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14793e+03 1.23843e+04 5.43183e+01 7.20491e+01 -9.09323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52879e+04 -1.53257e+04 -1.25887e+05 3.11948e+04 -9.46925e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 -4.42094e+01 1.99868e-04 DD step 398999 load imb.: force 19.2% Step Time Lambda 399000 7980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04072e+03 1.23737e+04 4.75806e+01 6.90320e+01 -9.16837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49201e+04 -1.53347e+04 -1.26407e+05 3.15565e+04 -9.48510e+04 Temperature Pressure (bar) Constr. rmsd 3.01853e+02 5.70421e+00 1.96155e-04 DD step 399499 load imb.: force 21.1% Step Time Lambda 399500 7990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89796e+03 1.21781e+04 2.75490e+01 5.45792e+01 -9.13944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48768e+04 -1.51711e+04 -1.26284e+05 3.11009e+04 -9.51833e+04 Temperature Pressure (bar) Constr. rmsd 2.97495e+02 5.15884e+01 1.81487e-04 DD step 399999 load imb.: force 19.5% Step Time Lambda 400000 8000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98390e+03 1.22098e+04 2.71535e+01 6.83483e+01 -9.10329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47545e+04 -1.53132e+04 -1.25811e+05 3.13309e+04 -9.44805e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 1.02236e+01 1.94174e-04 DD step 400499 load imb.: force 19.8% Step Time Lambda 400500 8010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01870e+03 1.23097e+04 2.61785e+01 6.18221e+01 -9.13941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49652e+04 -1.52839e+04 -1.26227e+05 3.13009e+04 -9.49258e+04 Temperature Pressure (bar) Constr. rmsd 2.99409e+02 1.50407e+01 1.93098e-04 DD step 400999 load imb.: force 22.0% Step Time Lambda 401000 8020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12209e+03 1.21152e+04 2.02877e+01 6.19399e+01 -9.08584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46086e+04 -1.52677e+04 -1.25415e+05 3.11644e+04 -9.42508e+04 Temperature Pressure (bar) Constr. rmsd 2.98103e+02 -7.78388e+01 1.84715e-04 DD step 401499 load imb.: force 22.9% Step Time Lambda 401500 8030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98165e+03 1.21517e+04 3.31919e+01 5.78301e+01 -9.09146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50467e+04 -1.53414e+04 -1.26078e+05 3.12320e+04 -9.48463e+04 Temperature Pressure (bar) Constr. rmsd 2.98749e+02 4.31718e+01 1.99138e-04 DD step 401999 load imb.: force 18.9% Step Time Lambda 402000 8040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02545e+03 1.22475e+04 2.45261e+01 6.46843e+01 -9.13993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45848e+04 -1.51813e+04 -1.25803e+05 3.11058e+04 -9.46976e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 -4.62113e+01 2.02321e-04 DD step 402499 load imb.: force 20.7% Step Time Lambda 402500 8050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10540e+03 1.22768e+04 4.52532e+01 5.06893e+01 -9.07634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49260e+04 -1.52893e+04 -1.25501e+05 3.11118e+04 -9.43887e+04 Temperature Pressure (bar) Constr. rmsd 2.97600e+02 -7.07715e+01 1.99005e-04 DD step 402999 load imb.: force 17.7% Step Time Lambda 403000 8060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96515e+03 1.21017e+04 3.60026e+01 4.40737e+01 -9.07131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47920e+04 -1.51537e+04 -1.25512e+05 3.15415e+04 -9.39704e+04 Temperature Pressure (bar) Constr. rmsd 3.01709e+02 6.15462e+01 1.92697e-04 DD step 403499 load imb.: force 18.4% Step Time Lambda 403500 8070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05572e+03 1.22827e+04 2.30206e+01 5.28365e+01 -9.08255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51062e+04 -1.51922e+04 -1.25710e+05 3.13050e+04 -9.44046e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 6.10916e+01 1.87538e-04 DD step 403999 load imb.: force 21.5% Step Time Lambda 404000 8080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14959e+03 1.20849e+04 3.39949e+01 6.33751e+01 -9.07891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47309e+04 -1.51409e+04 -1.25329e+05 3.10861e+04 -9.42429e+04 Temperature Pressure (bar) Constr. rmsd 2.97354e+02 -1.76412e+01 1.82882e-04 DD step 404499 load imb.: force 23.1% Step Time Lambda 404500 8090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14016e+03 1.23620e+04 3.56534e+01 5.09550e+01 -9.08790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44954e+04 -1.53144e+04 -1.25100e+05 3.11153e+04 -9.39846e+04 Temperature Pressure (bar) Constr. rmsd 2.97633e+02 -4.00607e+01 1.96686e-04 DD step 404999 load imb.: force 20.6% Step Time Lambda 405000 8100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22237e+03 1.24262e+04 2.45767e+01 6.27530e+01 -9.10910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49904e+04 -1.53469e+04 -1.25692e+05 3.16738e+04 -9.40186e+04 Temperature Pressure (bar) Constr. rmsd 3.02975e+02 -3.18791e+00 1.97355e-04 DD step 405499 load imb.: force 18.0% Step Time Lambda 405500 8110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24285e+03 1.23728e+04 4.26755e+01 7.70752e+01 -9.15737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46262e+04 -1.52898e+04 -1.25754e+05 3.12798e+04 -9.44745e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 -5.65273e+01 2.01268e-04 DD step 405999 load imb.: force 20.0% Step Time Lambda 406000 8120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10888e+03 1.23142e+04 2.67362e+01 7.27963e+01 -9.13242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46988e+04 -1.51929e+04 -1.25693e+05 3.09123e+04 -9.47809e+04 Temperature Pressure (bar) Constr. rmsd 2.95691e+02 -3.42826e+01 1.88782e-04 DD step 406499 load imb.: force 20.2% Step Time Lambda 406500 8130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97213e+03 1.23153e+04 3.92408e+01 6.40987e+01 -9.13746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47260e+04 -1.50951e+04 -1.25805e+05 3.09419e+04 -9.48630e+04 Temperature Pressure (bar) Constr. rmsd 2.95974e+02 5.16271e+01 1.88478e-04 DD step 406999 load imb.: force 20.7% Step Time Lambda 407000 8140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17957e+03 1.24254e+04 3.27247e+01 6.43825e+01 -9.08705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58483e+04 -1.53971e+04 -1.26414e+05 3.14069e+04 -9.50067e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 7.57291e+01 1.93306e-04 DD step 407499 load imb.: force 23.9% Step Time Lambda 407500 8150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07323e+03 1.22275e+04 3.85666e+01 5.30219e+01 -9.07292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43916e+04 -1.52805e+04 -1.25009e+05 3.14230e+04 -9.35860e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 -3.21884e+01 1.87588e-04 DD step 407999 load imb.: force 18.8% Step Time Lambda 408000 8160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97201e+03 1.24903e+04 4.44634e+01 6.17044e+01 -9.06566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55236e+04 -1.54345e+04 -1.26046e+05 3.16702e+04 -9.43761e+04 Temperature Pressure (bar) Constr. rmsd 3.02941e+02 -4.70863e+01 2.01847e-04 DD step 408499 load imb.: force 17.5% Step Time Lambda 408500 8170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14088e+03 1.23933e+04 1.81761e+01 4.49053e+01 -9.14026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42263e+04 -1.53434e+04 -1.25375e+05 3.11415e+04 -9.42336e+04 Temperature Pressure (bar) Constr. rmsd 2.97884e+02 -6.02097e+01 1.94455e-04 DD step 408999 load imb.: force 20.5% Step Time Lambda 409000 8180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19240e+03 1.23467e+04 2.28149e+01 5.66141e+01 -9.07029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53884e+04 -1.54794e+04 -1.25952e+05 3.14072e+04 -9.45450e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 9.20366e+01 2.14691e-04 DD step 409499 load imb.: force 20.4% Step Time Lambda 409500 8190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12237e+03 1.20920e+04 3.30860e+01 6.96652e+01 -9.12943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40216e+04 -1.52678e+04 -1.25267e+05 3.11678e+04 -9.40987e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 -8.21606e+01 1.95855e-04 DD step 409999 load imb.: force 22.3% Step Time Lambda 410000 8200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08276e+03 1.22324e+04 4.14155e+01 6.03830e+01 -9.11539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47107e+04 -1.53154e+04 -1.25763e+05 3.10882e+04 -9.46748e+04 Temperature Pressure (bar) Constr. rmsd 2.97373e+02 4.72936e+01 1.93456e-04 DD step 410499 load imb.: force 20.1% Step Time Lambda 410500 8210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08465e+03 1.22515e+04 3.84556e+01 7.00597e+01 -9.10491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47880e+04 -1.53270e+04 -1.25720e+05 3.14944e+04 -9.42252e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 5.84330e+01 1.98200e-04 DD step 410999 load imb.: force 23.3% Step Time Lambda 411000 8220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27450e+03 1.23927e+04 2.75612e+01 6.58560e+01 -9.09715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50832e+04 -1.54488e+04 -1.25743e+05 3.15340e+04 -9.42089e+04 Temperature Pressure (bar) Constr. rmsd 3.01638e+02 7.10778e+01 1.88808e-04 DD step 411499 load imb.: force 21.8% Step Time Lambda 411500 8230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05395e+03 1.21675e+04 4.60558e+01 5.59313e+01 -9.13790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47938e+04 -1.51751e+04 -1.26024e+05 3.11067e+04 -9.49177e+04 Temperature Pressure (bar) Constr. rmsd 2.97551e+02 2.43358e+01 2.01766e-04 DD step 411999 load imb.: force 18.9% Step Time Lambda 412000 8240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13991e+03 1.24400e+04 4.97188e+01 6.66372e+01 -9.14683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57076e+04 -1.54186e+04 -1.26898e+05 3.20356e+04 -9.48627e+04 Temperature Pressure (bar) Constr. rmsd 3.06436e+02 4.65979e+00 2.01094e-04 DD step 412499 load imb.: force 18.8% Step Time Lambda 412500 8250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07988e+03 1.22770e+04 2.42608e+01 7.97283e+01 -9.10709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49614e+04 -1.52273e+04 -1.25799e+05 3.14935e+04 -9.43053e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 -3.32885e+01 1.98758e-04 DD step 412999 load imb.: force 19.3% Step Time Lambda 413000 8260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20807e+03 1.22178e+04 5.31183e+01 5.98300e+01 -9.11527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53112e+04 -1.53152e+04 -1.26240e+05 3.11501e+04 -9.50902e+04 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 -6.50220e+00 1.89453e-04 DD step 413499 load imb.: force 21.9% Step Time Lambda 413500 8270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02445e+03 1.21056e+04 3.67343e+01 5.23333e+01 -9.12532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48989e+04 -1.52353e+04 -1.26168e+05 3.16345e+04 -9.45337e+04 Temperature Pressure (bar) Constr. rmsd 3.02600e+02 1.84213e+01 1.91883e-04 DD step 413999 load imb.: force 17.9% Step Time Lambda 414000 8280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10474e+03 1.25289e+04 3.85068e+01 4.96784e+01 -9.13797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51290e+04 -1.53839e+04 -1.26171e+05 3.14013e+04 -9.47695e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 -4.88015e+00 1.95437e-04 DD step 414499 load imb.: force 20.1% Step Time Lambda 414500 8290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80095e+03 1.25416e+04 2.86837e+01 5.98099e+01 -9.08364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52056e+04 -1.52749e+04 -1.25886e+05 3.07401e+04 -9.51457e+04 Temperature Pressure (bar) Constr. rmsd 2.94044e+02 9.49381e+00 1.97264e-04 DD step 414999 load imb.: force 24.1% Step Time Lambda 415000 8300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06966e+03 1.22366e+04 3.52560e+01 5.87444e+01 -9.09233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52357e+04 -1.52079e+04 -1.25967e+05 3.12928e+04 -9.46739e+04 Temperature Pressure (bar) Constr. rmsd 2.99331e+02 1.39719e+02 1.89673e-04 DD step 415499 load imb.: force 22.7% Step Time Lambda 415500 8310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02972e+03 1.23678e+04 2.63689e+01 7.09369e+01 -9.13708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49182e+04 -1.53028e+04 -1.26097e+05 3.12309e+04 -9.48661e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 -1.31331e+02 2.10376e-04 DD step 415999 load imb.: force 21.4% Step Time Lambda 416000 8320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33773e+03 1.23651e+04 3.15528e+01 5.19117e+01 -9.12789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43413e+04 -1.54451e+04 -1.25279e+05 3.12452e+04 -9.40336e+04 Temperature Pressure (bar) Constr. rmsd 2.98876e+02 -8.62953e+01 1.86201e-04 DD step 416499 load imb.: force 23.6% Step Time Lambda 416500 8330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07246e+03 1.22768e+04 4.34984e+01 8.08718e+01 -9.14011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47866e+04 -1.52947e+04 -1.26009e+05 3.15592e+04 -9.44496e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 2.78946e+01 2.06506e-04 DD step 416999 load imb.: force 18.3% Step Time Lambda 417000 8340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19568e+03 1.20694e+04 4.72012e+01 7.25629e+01 -9.09229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42243e+04 -1.52056e+04 -1.24968e+05 3.12711e+04 -9.36969e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 -9.14285e+01 2.03142e-04 DD step 417499 load imb.: force 19.9% Step Time Lambda 417500 8350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00371e+03 1.21390e+04 4.00394e+01 7.09435e+01 -9.07436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53300e+04 -1.54404e+04 -1.26260e+05 3.06771e+04 -9.55832e+04 Temperature Pressure (bar) Constr. rmsd 2.93442e+02 -4.19502e+01 1.85326e-04 DD step 417999 load imb.: force 21.3% Step Time Lambda 418000 8360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17646e+03 1.22817e+04 3.88180e+01 8.15320e+01 -9.13681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45973e+04 -1.53194e+04 -1.25706e+05 3.18222e+04 -9.38840e+04 Temperature Pressure (bar) Constr. rmsd 3.04395e+02 1.36149e+01 1.92461e-04 DD step 418499 load imb.: force 21.1% Step Time Lambda 418500 8370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20410e+03 1.24054e+04 3.96139e+01 5.82721e+01 -9.10310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51235e+04 -1.54020e+04 -1.25849e+05 3.19914e+04 -9.38578e+04 Temperature Pressure (bar) Constr. rmsd 3.06014e+02 -7.21469e+01 1.95886e-04 DD step 418999 load imb.: force 22.4% Step Time Lambda 419000 8380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06716e+03 1.24664e+04 3.73492e+01 4.57144e+01 -9.07258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55952e+04 -1.53904e+04 -1.26095e+05 3.14029e+04 -9.46920e+04 Temperature Pressure (bar) Constr. rmsd 3.00384e+02 -1.13975e+01 2.01720e-04 DD step 419499 load imb.: force 23.1% Step Time Lambda 419500 8390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10034e+03 1.22767e+04 3.67468e+01 6.01866e+01 -9.06700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53550e+04 -1.52883e+04 -1.25839e+05 3.11995e+04 -9.46399e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 -4.73014e+01 1.88994e-04 DD step 419999 load imb.: force 18.7% Step Time Lambda 420000 8400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91199e+03 1.23254e+04 3.38755e+01 4.82828e+01 -9.13355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44346e+04 -1.53593e+04 -1.25810e+05 3.14799e+04 -9.43298e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 -4.59760e+01 1.84333e-04 DD step 420499 load imb.: force 17.2% Step Time Lambda 420500 8410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05357e+03 1.22335e+04 2.69046e+01 5.97087e+01 -9.10226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48924e+04 -1.53976e+04 -1.25939e+05 3.11306e+04 -9.48083e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 -9.28188e+01 2.01405e-04 DD step 420999 load imb.: force 19.2% Step Time Lambda 421000 8420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96645e+03 1.20954e+04 3.63368e+01 5.52106e+01 -9.18141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41736e+04 -1.53000e+04 -1.26134e+05 3.09325e+04 -9.52018e+04 Temperature Pressure (bar) Constr. rmsd 2.95884e+02 -8.29644e+01 2.02705e-04 DD step 421499 load imb.: force 17.1% Step Time Lambda 421500 8430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88877e+03 1.21457e+04 3.06335e+01 8.02076e+01 -9.09294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53040e+04 -1.51165e+04 -1.26205e+05 3.16696e+04 -9.45350e+04 Temperature Pressure (bar) Constr. rmsd 3.02935e+02 6.80289e+01 1.90672e-04 DD step 421999 load imb.: force 20.7% Step Time Lambda 422000 8440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06931e+03 1.22212e+04 3.92118e+01 1.00424e+02 -9.06408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56451e+04 -1.53438e+04 -1.26200e+05 3.14697e+04 -9.47300e+04 Temperature Pressure (bar) Constr. rmsd 3.01023e+02 9.87773e+01 1.89850e-04 DD step 422499 load imb.: force 20.4% Step Time Lambda 422500 8450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19765e+03 1.22079e+04 3.55696e+01 6.32240e+01 -9.14183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48552e+04 -1.53400e+04 -1.26109e+05 3.13584e+04 -9.47509e+04 Temperature Pressure (bar) Constr. rmsd 2.99958e+02 3.66860e+01 2.00350e-04 DD step 422999 load imb.: force 18.0% Step Time Lambda 423000 8460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90477e+03 1.22023e+04 1.63414e+01 6.32037e+01 -9.08498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46324e+04 -1.52494e+04 -1.25545e+05 3.11850e+04 -9.43601e+04 Temperature Pressure (bar) Constr. rmsd 2.98300e+02 8.79665e+00 1.87009e-04 DD step 423499 load imb.: force 18.8% Step Time Lambda 423500 8470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11149e+03 1.22696e+04 3.84158e+01 7.79460e+01 -9.13796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49560e+04 -1.52862e+04 -1.26124e+05 3.14602e+04 -9.46642e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 4.90730e+01 1.93376e-04 DD step 423999 load imb.: force 19.4% Step Time Lambda 424000 8480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15789e+03 1.22809e+04 4.30319e+01 7.09377e+01 -9.15032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48453e+04 -1.53490e+04 -1.26145e+05 3.17777e+04 -9.43670e+04 Temperature Pressure (bar) Constr. rmsd 3.03969e+02 2.99429e+01 2.03426e-04 DD step 424499 load imb.: force 20.3% Step Time Lambda 424500 8490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09511e+03 1.21237e+04 2.94699e+01 6.60858e+01 -9.09201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41910e+04 -1.51572e+04 -1.24954e+05 3.14908e+04 -9.34632e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 -9.88871e+01 1.96554e-04 DD step 424999 load imb.: force 21.0% Step Time Lambda 425000 8500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14307e+03 1.23970e+04 2.73142e+01 6.27269e+01 -9.08839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47021e+04 -1.52582e+04 -1.25214e+05 3.12028e+04 -9.40113e+04 Temperature Pressure (bar) Constr. rmsd 2.98470e+02 1.16596e+01 1.83240e-04 DD step 425499 load imb.: force 25.8% Step Time Lambda 425500 8510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98518e+03 1.23068e+04 3.16806e+01 7.59361e+01 -9.11715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46359e+04 -1.51176e+04 -1.25525e+05 3.16562e+04 -9.38691e+04 Temperature Pressure (bar) Constr. rmsd 3.02807e+02 -3.11657e+01 1.94207e-04 DD step 425999 load imb.: force 21.2% Step Time Lambda 426000 8520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03602e+03 1.22411e+04 5.60174e+01 7.69028e+01 -9.09856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48837e+04 -1.51983e+04 -1.25658e+05 3.05608e+04 -9.50967e+04 Temperature Pressure (bar) Constr. rmsd 2.92329e+02 3.89494e+01 1.87587e-04 DD step 426499 load imb.: force 28.4% Step Time Lambda 426500 8530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14709e+03 1.21999e+04 3.96726e+01 5.85642e+01 -9.11141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49889e+04 -1.52819e+04 -1.25940e+05 3.14912e+04 -9.44485e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 5.54611e+01 2.11052e-04 DD step 426999 load imb.: force 19.8% Step Time Lambda 427000 8540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15919e+03 1.22285e+04 4.10441e+01 5.11200e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46956e+04 -1.53845e+04 -1.25894e+05 3.15143e+04 -9.43802e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 -9.32563e+01 1.90123e-04 DD step 427499 load imb.: force 18.3% Step Time Lambda 427500 8550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14720e+03 1.22002e+04 4.28045e+01 8.03311e+01 -9.10905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49904e+04 -1.53577e+04 -1.25968e+05 3.16317e+04 -9.43363e+04 Temperature Pressure (bar) Constr. rmsd 3.02573e+02 1.67656e+01 1.99358e-04 DD step 427999 load imb.: force 19.8% Step Time Lambda 428000 8560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08885e+03 1.22053e+04 3.25645e+01 7.04240e+01 -9.08786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47389e+04 -1.52253e+04 -1.25446e+05 3.11872e+04 -9.42585e+04 Temperature Pressure (bar) Constr. rmsd 2.98320e+02 4.25431e+01 1.91778e-04 DD step 428499 load imb.: force 22.0% Step Time Lambda 428500 8570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14252e+03 1.21628e+04 4.27569e+01 7.47427e+01 -9.16027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41564e+04 -1.50725e+04 -1.25409e+05 3.15978e+04 -9.38109e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 -2.88215e+00 1.84256e-04 DD step 428999 load imb.: force 18.7% Step Time Lambda 429000 8580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90132e+03 1.19719e+04 2.56132e+01 5.50585e+01 -9.09534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43179e+04 -1.51972e+04 -1.25515e+05 3.11557e+04 -9.43590e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 1.71993e+01 1.97665e-04 DD step 429499 load imb.: force 20.2% Step Time Lambda 429500 8590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94091e+03 1.22525e+04 3.03580e+01 4.84268e+01 -9.09832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45877e+04 -1.52813e+04 -1.25580e+05 3.15668e+04 -9.40131e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 -1.85860e+00 1.99952e-04 DD step 429999 load imb.: force 17.9% Step Time Lambda 430000 8600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06554e+03 1.23201e+04 3.40422e+01 6.89240e+01 -9.07521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47672e+04 -1.51887e+04 -1.25219e+05 3.13156e+04 -9.39037e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 6.12654e+01 1.97826e-04 DD step 430499 load imb.: force 25.4% Step Time Lambda 430500 8610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13451e+03 1.22569e+04 3.77814e+01 5.89669e+01 -9.08178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51533e+04 -1.51708e+04 -1.25654e+05 3.13377e+04 -9.43161e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 9.50140e+01 1.98171e-04 DD step 430999 load imb.: force 23.3% Step Time Lambda 431000 8620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18132e+03 1.21687e+04 5.72614e+01 6.76262e+01 -9.11846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44697e+04 -1.52079e+04 -1.25387e+05 3.10906e+04 -9.42967e+04 Temperature Pressure (bar) Constr. rmsd 2.97397e+02 1.55535e+01 1.84663e-04 DD step 431499 load imb.: force 21.2% Step Time Lambda 431500 8630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16266e+03 1.21975e+04 2.69645e+01 7.34911e+01 -9.09042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52357e+04 -1.52273e+04 -1.25907e+05 3.14552e+04 -9.44514e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 4.99127e+01 1.99884e-04 DD step 431999 load imb.: force 20.9% Step Time Lambda 432000 8640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02441e+03 1.23232e+04 2.55107e+01 4.47178e+01 -9.06341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51077e+04 -1.52617e+04 -1.25586e+05 3.15169e+04 -9.40687e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 2.35744e+01 1.97081e-04 DD step 432499 load imb.: force 21.4% Step Time Lambda 432500 8650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98182e+03 1.21763e+04 3.18376e+01 7.18093e+01 -9.07762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44170e+04 -1.53355e+04 -1.25267e+05 3.11048e+04 -9.41621e+04 Temperature Pressure (bar) Constr. rmsd 2.97532e+02 -6.17557e+01 1.94339e-04 DD step 432999 load imb.: force 21.6% Step Time Lambda 433000 8660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04630e+03 1.20172e+04 3.80921e+01 7.04679e+01 -9.12247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49856e+04 -1.51517e+04 -1.26190e+05 3.15875e+04 -9.46023e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 -3.84122e+01 1.91282e-04 DD step 433499 load imb.: force 31.2% Step Time Lambda 433500 8670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04711e+03 1.24643e+04 2.14807e+01 6.67500e+01 -9.10571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54459e+04 -1.53860e+04 -1.26289e+05 3.12970e+04 -9.49923e+04 Temperature Pressure (bar) Constr. rmsd 2.99371e+02 -7.59591e+00 1.96537e-04 DD step 433999 load imb.: force 23.6% Step Time Lambda 434000 8680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16931e+03 1.24093e+04 4.02878e+01 6.21937e+01 -9.08203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55189e+04 -1.53366e+04 -1.25995e+05 3.17032e+04 -9.42914e+04 Temperature Pressure (bar) Constr. rmsd 3.03257e+02 -1.40380e+01 2.00584e-04 DD step 434499 load imb.: force 20.9% Step Time Lambda 434500 8690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24717e+03 1.23608e+04 4.78308e+01 4.96401e+01 -9.09839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56051e+04 -1.53842e+04 -1.26268e+05 3.09892e+04 -9.52785e+04 Temperature Pressure (bar) Constr. rmsd 2.96427e+02 4.93884e+01 1.95691e-04 DD step 434999 load imb.: force 19.8% Step Time Lambda 435000 8700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18402e+03 1.22822e+04 3.47722e+01 5.66404e+01 -9.09628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49866e+04 -1.52123e+04 -1.25604e+05 3.05356e+04 -9.50684e+04 Temperature Pressure (bar) Constr. rmsd 2.92087e+02 2.95874e+01 1.85271e-04 DD step 435499 load imb.: force 20.3% Step Time Lambda 435500 8710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86586e+03 1.22449e+04 5.30998e+01 6.11142e+01 -9.09406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41043e+04 -1.50106e+04 -1.24831e+05 3.14727e+04 -9.33578e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 -1.09416e+02 1.94211e-04 DD step 435999 load imb.: force 18.8% Step Time Lambda 436000 8720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14193e+03 1.20976e+04 2.61186e+01 4.84878e+01 -9.19091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45020e+04 -1.51478e+04 -1.26245e+05 3.14736e+04 -9.47713e+04 Temperature Pressure (bar) Constr. rmsd 3.01060e+02 -4.13802e+01 2.08319e-04 DD step 436499 load imb.: force 21.1% Step Time Lambda 436500 8730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18120e+03 1.20957e+04 3.46330e+01 8.47757e+01 -9.11677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43181e+04 -1.52014e+04 -1.25291e+05 3.20242e+04 -9.32667e+04 Temperature Pressure (bar) Constr. rmsd 3.06327e+02 -6.92974e+01 1.96512e-04 DD step 436999 load imb.: force 17.7% Step Time Lambda 437000 8740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22809e+03 1.22029e+04 3.60331e+01 3.90988e+01 -9.14094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48919e+04 -1.52639e+04 -1.26059e+05 3.10423e+04 -9.50168e+04 Temperature Pressure (bar) Constr. rmsd 2.96935e+02 -3.12380e+01 1.92201e-04 DD step 437499 load imb.: force 18.5% Step Time Lambda 437500 8750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09442e+03 1.23886e+04 3.31161e+01 6.79648e+01 -9.19493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49285e+04 -1.53551e+04 -1.26649e+05 3.18175e+04 -9.48314e+04 Temperature Pressure (bar) Constr. rmsd 3.04349e+02 -2.29868e+01 1.98509e-04 DD step 437999 load imb.: force 21.2% Step Time Lambda 438000 8760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23181e+03 1.24314e+04 3.65003e+01 4.00963e+01 -9.13013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51114e+04 -1.53270e+04 -1.26000e+05 3.09629e+04 -9.50369e+04 Temperature Pressure (bar) Constr. rmsd 2.96176e+02 -4.57718e-01 2.00329e-04 DD step 438499 load imb.: force 23.4% Step Time Lambda 438500 8770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12950e+03 1.23091e+04 2.82203e+01 5.08228e+01 -9.09347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47844e+04 -1.52531e+04 -1.25454e+05 3.09365e+04 -9.45180e+04 Temperature Pressure (bar) Constr. rmsd 2.95923e+02 -1.01996e+02 1.85785e-04 DD step 438999 load imb.: force 19.9% Step Time Lambda 439000 8780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88175e+03 1.24606e+04 3.08722e+01 5.96554e+01 -9.11465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47306e+04 -1.52897e+04 -1.25734e+05 3.13405e+04 -9.43935e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 -2.38658e+01 1.90270e-04 DD step 439499 load imb.: force 22.4% Step Time Lambda 439500 8790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85503e+03 1.23491e+04 3.35146e+01 7.44214e+01 -9.12000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51483e+04 -1.53053e+04 -1.26342e+05 3.20960e+04 -9.42455e+04 Temperature Pressure (bar) Constr. rmsd 3.07014e+02 -2.33719e+01 1.95703e-04 DD step 439999 load imb.: force 22.5% Step Time Lambda 440000 8800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07032e+03 1.20720e+04 3.72770e+01 4.90420e+01 -9.09371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46836e+04 -1.50931e+04 -1.25485e+05 3.17238e+04 -9.37612e+04 Temperature Pressure (bar) Constr. rmsd 3.03454e+02 1.19089e+02 1.94183e-04 DD step 440499 load imb.: force 19.2% Step Time Lambda 440500 8810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99524e+03 1.21979e+04 3.78867e+01 7.39471e+01 -9.14433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43536e+04 -1.52098e+04 -1.25702e+05 3.10560e+04 -9.46457e+04 Temperature Pressure (bar) Constr. rmsd 2.97065e+02 8.93338e+01 1.91538e-04 DD step 440999 load imb.: force 26.6% Step Time Lambda 441000 8820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94610e+03 1.23846e+04 4.48404e+01 7.69023e+01 -9.16582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45222e+04 -1.53704e+04 -1.26098e+05 3.16993e+04 -9.43991e+04 Temperature Pressure (bar) Constr. rmsd 3.03219e+02 -1.89393e+01 1.94406e-04 DD step 441499 load imb.: force 20.3% Step Time Lambda 441500 8830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01514e+03 1.22756e+04 2.66106e+01 3.94609e+01 -9.15390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48804e+04 -1.53496e+04 -1.26412e+05 3.08763e+04 -9.55358e+04 Temperature Pressure (bar) Constr. rmsd 2.95347e+02 3.10864e+01 1.84083e-04 DD step 441999 load imb.: force 21.1% Step Time Lambda 442000 8840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05879e+03 1.22960e+04 4.32365e+01 7.11395e+01 -9.09565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50271e+04 -1.52896e+04 -1.25804e+05 3.10540e+04 -9.47500e+04 Temperature Pressure (bar) Constr. rmsd 2.97047e+02 5.51004e+01 1.86592e-04 DD step 442499 load imb.: force 18.6% Step Time Lambda 442500 8850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09405e+03 1.21752e+04 3.10494e+01 5.87027e+01 -9.11255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46346e+04 -1.52249e+04 -1.25626e+05 3.18585e+04 -9.37675e+04 Temperature Pressure (bar) Constr. rmsd 3.04742e+02 7.95653e+01 2.05148e-04 DD step 442999 load imb.: force 18.6% Step Time Lambda 443000 8860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88720e+03 1.23261e+04 4.27307e+01 5.42728e+01 -9.01245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50555e+04 -1.52987e+04 -1.25168e+05 3.10597e+04 -9.41088e+04 Temperature Pressure (bar) Constr. rmsd 2.97101e+02 5.40550e+01 1.98662e-04 DD step 443499 load imb.: force 17.2% Step Time Lambda 443500 8870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18673e+03 1.23362e+04 3.58661e+01 6.23535e+01 -9.13014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54482e+04 -1.53639e+04 -1.26492e+05 3.12760e+04 -9.52164e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 -8.04928e+01 1.95810e-04 DD step 443999 load imb.: force 19.8% Step Time Lambda 444000 8880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21061e+03 1.22699e+04 4.45512e+01 8.24732e+01 -9.10469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50971e+04 -1.52465e+04 -1.25783e+05 3.15517e+04 -9.42313e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 4.45596e+01 1.90638e-04 DD step 444499 load imb.: force 27.8% Step Time Lambda 444500 8890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99479e+03 1.22006e+04 4.68870e+01 6.74764e+01 -9.12719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55952e+04 -1.52813e+04 -1.26839e+05 3.16921e+04 -9.51465e+04 Temperature Pressure (bar) Constr. rmsd 3.03150e+02 5.32301e+01 2.05367e-04 DD step 444999 load imb.: force 18.4% Step Time Lambda 445000 8900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07010e+03 1.22292e+04 4.28462e+01 5.35899e+01 -9.11750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47366e+04 -1.51825e+04 -1.25698e+05 3.11197e+04 -9.45787e+04 Temperature Pressure (bar) Constr. rmsd 2.97675e+02 1.68455e+01 1.90818e-04 DD step 445499 load imb.: force 20.5% Step Time Lambda 445500 8910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80572e+03 1.22088e+04 3.48993e+01 7.85061e+01 -9.15055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40370e+04 -1.49104e+04 -1.25325e+05 3.17486e+04 -9.35763e+04 Temperature Pressure (bar) Constr. rmsd 3.03691e+02 3.77010e+01 1.99879e-04 DD step 445999 load imb.: force 21.9% Step Time Lambda 446000 8920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02619e+03 1.23832e+04 3.36908e+01 4.83241e+01 -9.09786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47388e+04 -1.51918e+04 -1.25418e+05 3.14281e+04 -9.39897e+04 Temperature Pressure (bar) Constr. rmsd 3.00625e+02 -1.59089e+01 1.94435e-04 DD step 446499 load imb.: force 25.9% Step Time Lambda 446500 8930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06400e+03 1.24961e+04 1.94046e+01 5.07547e+01 -9.06271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46881e+04 -1.52602e+04 -1.24945e+05 3.20212e+04 -9.29239e+04 Temperature Pressure (bar) Constr. rmsd 3.06298e+02 -6.45660e+01 2.07507e-04 DD step 446999 load imb.: force 19.1% Step Time Lambda 447000 8940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07317e+03 1.22375e+04 4.03642e+01 5.22502e+01 -9.06528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46951e+04 -1.52135e+04 -1.25158e+05 3.10423e+04 -9.41157e+04 Temperature Pressure (bar) Constr. rmsd 2.96935e+02 -5.11195e+01 2.01778e-04 DD step 447499 load imb.: force 20.5% Step Time Lambda 447500 8950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01654e+03 1.22341e+04 4.25904e+01 7.65839e+01 -9.12704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48084e+04 -1.52249e+04 -1.25934e+05 3.10961e+04 -9.48378e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 2.63719e+01 1.91332e-04 DD step 447999 load imb.: force 21.9% Step Time Lambda 448000 8960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15119e+03 1.22090e+04 3.85679e+01 4.87261e+01 -9.07991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50528e+04 -1.52494e+04 -1.25654e+05 3.18767e+04 -9.37772e+04 Temperature Pressure (bar) Constr. rmsd 3.04916e+02 1.64243e+01 1.94332e-04 DD step 448499 load imb.: force 22.5% Step Time Lambda 448500 8970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18647e+03 1.22855e+04 4.86457e+01 6.64198e+01 -9.14059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44197e+04 -1.52603e+04 -1.25499e+05 3.13612e+04 -9.41377e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 -2.73546e+01 1.92206e-04 DD step 448999 load imb.: force 21.3% Step Time Lambda 449000 8980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90508e+03 1.23367e+04 3.48530e+01 6.05277e+01 -9.10207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49643e+04 -1.52057e+04 -1.25854e+05 3.14032e+04 -9.44503e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 2.03633e+01 1.91369e-04 DD step 449499 load imb.: force 19.8% Step Time Lambda 449500 8990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06907e+03 1.22162e+04 3.58786e+01 7.73554e+01 -9.14495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52358e+04 -1.53033e+04 -1.26590e+05 3.14834e+04 -9.51068e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 -2.30985e+01 1.96370e-04 DD step 449999 load imb.: force 18.9% Step Time Lambda 450000 9000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02614e+03 1.22174e+04 4.95479e+01 6.20345e+01 -9.13988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45064e+04 -1.52346e+04 -1.25785e+05 3.13962e+04 -9.43884e+04 Temperature Pressure (bar) Constr. rmsd 3.00320e+02 3.32192e+01 1.97828e-04 DD step 450499 load imb.: force 19.0% Step Time Lambda 450500 9010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09844e+03 1.21998e+04 4.31754e+01 5.48977e+01 -9.14033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47577e+04 -1.53115e+04 -1.26076e+05 3.11606e+04 -9.49156e+04 Temperature Pressure (bar) Constr. rmsd 2.98066e+02 -3.12639e+01 1.84694e-04 DD step 450999 load imb.: force 20.5% Step Time Lambda 451000 9020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97464e+03 1.21672e+04 1.60951e+01 4.72074e+01 -9.12015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45545e+04 -1.50818e+04 -1.25633e+05 3.18990e+04 -9.37337e+04 Temperature Pressure (bar) Constr. rmsd 3.05129e+02 1.76630e+01 1.94566e-04 DD step 451499 load imb.: force 21.6% Step Time Lambda 451500 9030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09970e+03 1.23852e+04 2.70690e+01 6.15488e+01 -9.14180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49488e+04 -1.52802e+04 -1.26074e+05 3.14759e+04 -9.45976e+04 Temperature Pressure (bar) Constr. rmsd 3.01082e+02 5.23199e+01 2.05163e-04 DD step 451999 load imb.: force 19.6% Step Time Lambda 452000 9040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02605e+03 1.21688e+04 4.74683e+01 5.97412e+01 -9.12174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44379e+04 -1.52321e+04 -1.25585e+05 3.14555e+04 -9.41298e+04 Temperature Pressure (bar) Constr. rmsd 3.00887e+02 -3.66986e+01 1.94652e-04 Writing checkpoint, step 452255 at Thu Nov 27 15:47:35 2014 DD step 452499 load imb.: force 20.8% Step Time Lambda 452500 9050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07523e+03 1.23009e+04 3.61522e+01 5.48161e+01 -9.18470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44795e+04 -1.52190e+04 -1.26078e+05 3.10907e+04 -9.49877e+04 Temperature Pressure (bar) Constr. rmsd 2.97398e+02 -1.94129e+01 1.94624e-04 DD step 452999 load imb.: force 24.6% Step Time Lambda 453000 9060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20767e+03 1.20139e+04 2.73681e+01 5.56318e+01 -9.16164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42472e+04 -1.53115e+04 -1.25871e+05 3.14746e+04 -9.43960e+04 Temperature Pressure (bar) Constr. rmsd 3.01070e+02 -7.72952e+01 1.88574e-04 DD step 453499 load imb.: force 20.2% Step Time Lambda 453500 9070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01845e+03 1.23430e+04 2.53795e+01 6.73844e+01 -9.09151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51664e+04 -1.53136e+04 -1.25941e+05 3.18284e+04 -9.41125e+04 Temperature Pressure (bar) Constr. rmsd 3.04454e+02 9.30257e+01 2.02644e-04 DD step 453999 load imb.: force 22.7% Step Time Lambda 454000 9080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20487e+03 1.18990e+04 3.87239e+01 7.77485e+01 -9.10117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43358e+04 -1.52197e+04 -1.25347e+05 3.19685e+04 -9.33784e+04 Temperature Pressure (bar) Constr. rmsd 3.05794e+02 -5.25670e+01 1.98031e-04 DD step 454499 load imb.: force 18.1% Step Time Lambda 454500 9090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13860e+03 1.25876e+04 3.49411e+01 5.55772e+01 -9.06522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51258e+04 -1.54088e+04 -1.25370e+05 3.18892e+04 -9.34809e+04 Temperature Pressure (bar) Constr. rmsd 3.05035e+02 -6.91442e+01 1.90869e-04 DD step 454999 load imb.: force 25.5% Step Time Lambda 455000 9100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00279e+03 1.22799e+04 1.85983e+01 7.59787e+01 -9.09304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47409e+04 -1.53306e+04 -1.25625e+05 3.11240e+04 -9.45006e+04 Temperature Pressure (bar) Constr. rmsd 2.97716e+02 3.98412e+01 1.86046e-04 DD step 455499 load imb.: force 22.4% Step Time Lambda 455500 9110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01386e+03 1.24911e+04 2.99240e+01 5.69620e+01 -9.02397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52366e+04 -1.53061e+04 -1.25191e+05 3.14764e+04 -9.37142e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 -2.08416e+01 2.00235e-04 DD step 455999 load imb.: force 23.8% Step Time Lambda 456000 9120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99491e+03 1.19100e+04 3.46118e+01 6.05770e+01 -9.12709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38870e+04 -1.51518e+04 -1.25310e+05 3.12834e+04 -9.40261e+04 Temperature Pressure (bar) Constr. rmsd 2.99241e+02 -5.30140e+00 1.89834e-04 DD step 456499 load imb.: force 20.4% Step Time Lambda 456500 9130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20127e+03 1.21593e+04 2.37127e+01 4.77479e+01 -9.14038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44357e+04 -1.52681e+04 -1.25676e+05 3.11360e+04 -9.45395e+04 Temperature Pressure (bar) Constr. rmsd 2.97831e+02 -6.13177e+01 1.85725e-04 DD step 456999 load imb.: force 19.5% Step Time Lambda 457000 9140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06573e+03 1.22421e+04 3.56961e+01 5.78221e+01 -9.06041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47595e+04 -1.54173e+04 -1.25380e+05 3.17352e+04 -9.36444e+04 Temperature Pressure (bar) Constr. rmsd 3.03563e+02 7.64703e+01 1.93207e-04 DD step 457499 load imb.: force 18.9% Step Time Lambda 457500 9150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22052e+03 1.24171e+04 2.11157e+01 8.63061e+01 -9.08343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52517e+04 -1.54256e+04 -1.25767e+05 3.15785e+04 -9.41881e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 -1.76277e+01 1.98306e-04 DD step 457999 load imb.: force 19.7% Step Time Lambda 458000 9160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25583e+03 1.22294e+04 2.98782e+01 7.37889e+01 -9.11934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42361e+04 -1.53862e+04 -1.25227e+05 3.14535e+04 -9.37734e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 8.99181e+00 1.96359e-04 DD step 458499 load imb.: force 24.8% Step Time Lambda 458500 9170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09061e+03 1.23526e+04 3.92959e+01 5.49965e+01 -9.14204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45452e+04 -1.53525e+04 -1.25781e+05 3.17827e+04 -9.39979e+04 Temperature Pressure (bar) Constr. rmsd 3.04017e+02 1.55038e+01 2.05069e-04 DD step 458999 load imb.: force 24.4% Step Time Lambda 459000 9180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01621e+03 1.22080e+04 3.62564e+01 4.74577e+01 -9.16798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43817e+04 -1.51299e+04 -1.25883e+05 3.07618e+04 -9.51216e+04 Temperature Pressure (bar) Constr. rmsd 2.94252e+02 -2.10639e+01 1.79386e-04 DD step 459499 load imb.: force 17.7% Step Time Lambda 459500 9190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15505e+03 1.20048e+04 3.71297e+01 6.37476e+01 -9.07650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48071e+04 -1.52148e+04 -1.25526e+05 3.15447e+04 -9.39815e+04 Temperature Pressure (bar) Constr. rmsd 3.01741e+02 4.26617e+01 1.95901e-04 DD step 459999 load imb.: force 19.7% Step Time Lambda 460000 9200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15722e+03 1.23462e+04 2.78202e+01 4.85320e+01 -9.11608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49458e+04 -1.54503e+04 -1.25977e+05 3.15307e+04 -9.44464e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 -1.13357e+01 1.86226e-04 DD step 460499 load imb.: force 19.1% Step Time Lambda 460500 9210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07166e+03 1.22544e+04 3.03737e+01 5.85370e+01 -9.05598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49902e+04 -1.54362e+04 -1.25571e+05 3.12798e+04 -9.42915e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 -1.46502e+00 1.93455e-04 DD step 460999 load imb.: force 23.3% Step Time Lambda 461000 9220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05836e+03 1.24257e+04 3.14021e+01 5.52530e+01 -9.08662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48261e+04 -1.52260e+04 -1.25348e+05 3.09862e+04 -9.43613e+04 Temperature Pressure (bar) Constr. rmsd 2.96399e+02 -1.87562e+01 2.01862e-04 DD step 461499 load imb.: force 19.6% Step Time Lambda 461500 9230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09872e+03 1.21578e+04 2.22061e+01 7.56317e+01 -9.14505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39498e+04 -1.50419e+04 -1.25088e+05 3.12122e+04 -9.38756e+04 Temperature Pressure (bar) Constr. rmsd 2.98560e+02 -5.09040e+01 1.83460e-04 DD step 461999 load imb.: force 20.3% Step Time Lambda 462000 9240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27599e+03 1.22800e+04 3.07550e+01 5.70872e+01 -9.14695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49357e+04 -1.51526e+04 -1.25914e+05 3.10871e+04 -9.48270e+04 Temperature Pressure (bar) Constr. rmsd 2.97363e+02 8.88632e+01 1.94032e-04 DD step 462499 load imb.: force 21.5% Step Time Lambda 462500 9250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93813e+03 1.24194e+04 3.92390e+01 8.46838e+01 -9.08770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50068e+04 -1.52396e+04 -1.25642e+05 3.14100e+04 -9.42320e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 3.16570e+01 1.91780e-04 DD step 462999 load imb.: force 23.2% Step Time Lambda 463000 9260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89918e+03 1.21569e+04 1.43618e+01 7.87531e+01 -9.07948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42846e+04 -1.51240e+04 -1.25054e+05 3.14693e+04 -9.35849e+04 Temperature Pressure (bar) Constr. rmsd 3.01019e+02 2.53426e+01 1.88278e-04 DD step 463499 load imb.: force 20.0% Step Time Lambda 463500 9270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03854e+03 1.25459e+04 2.63783e+01 7.13415e+01 -9.08910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58992e+04 -1.53692e+04 -1.26477e+05 3.18353e+04 -9.46420e+04 Temperature Pressure (bar) Constr. rmsd 3.04520e+02 -5.35381e-01 2.07692e-04 DD step 463999 load imb.: force 21.7% Step Time Lambda 464000 9280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02287e+03 1.24428e+04 2.48022e+01 5.32804e+01 -9.11115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47605e+04 -1.54175e+04 -1.25746e+05 3.11740e+04 -9.45718e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 -1.18237e+02 1.90478e-04 DD step 464499 load imb.: force 19.8% Step Time Lambda 464500 9290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27958e+03 1.21499e+04 3.48492e+01 5.89204e+01 -9.13020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46573e+04 -1.53807e+04 -1.25817e+05 3.09138e+04 -9.49030e+04 Temperature Pressure (bar) Constr. rmsd 2.95705e+02 -7.56595e+00 2.06873e-04 DD step 464999 load imb.: force 22.6% Step Time Lambda 465000 9300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01699e+03 1.22475e+04 2.31339e+01 6.16182e+01 -9.06941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43683e+04 -1.52217e+04 -1.24935e+05 3.17080e+04 -9.32268e+04 Temperature Pressure (bar) Constr. rmsd 3.03303e+02 -4.59289e+01 1.99120e-04 DD step 465499 load imb.: force 23.8% Step Time Lambda 465500 9310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96998e+03 1.20561e+04 2.90580e+01 5.51626e+01 -9.12028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39132e+04 -1.50072e+04 -1.25013e+05 3.18228e+04 -9.31902e+04 Temperature Pressure (bar) Constr. rmsd 3.04400e+02 7.34394e+01 1.88965e-04 DD step 465999 load imb.: force 19.7% Step Time Lambda 466000 9320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12930e+03 1.21645e+04 2.78508e+01 7.13957e+01 -9.11850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44542e+04 -1.52074e+04 -1.25453e+05 3.19690e+04 -9.34845e+04 Temperature Pressure (bar) Constr. rmsd 3.05799e+02 2.50989e+01 1.99924e-04 DD step 466499 load imb.: force 21.1% Step Time Lambda 466500 9330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04765e+03 1.22928e+04 3.79212e+01 8.03967e+01 -9.17374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51069e+04 -1.53438e+04 -1.26729e+05 3.13826e+04 -9.53467e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 -6.48794e+00 1.91605e-04 DD step 466999 load imb.: force 16.9% Step Time Lambda 467000 9340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96871e+03 1.21978e+04 2.79897e+01 4.03554e+01 -9.10453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45473e+04 -1.51545e+04 -1.25512e+05 3.16102e+04 -9.39020e+04 Temperature Pressure (bar) Constr. rmsd 3.02367e+02 3.22780e+01 1.95167e-04 DD step 467499 load imb.: force 20.8% Step Time Lambda 467500 9350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10417e+03 1.25346e+04 2.80170e+01 5.57368e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51672e+04 -1.54850e+04 -1.26126e+05 3.11382e+04 -9.49874e+04 Temperature Pressure (bar) Constr. rmsd 2.97852e+02 6.00846e+01 1.99024e-04 DD step 467999 load imb.: force 25.4% Step Time Lambda 468000 9360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13180e+03 1.23453e+04 2.94494e+01 4.81799e+01 -9.15718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48457e+04 -1.53719e+04 -1.26235e+05 3.10123e+04 -9.52224e+04 Temperature Pressure (bar) Constr. rmsd 2.96648e+02 9.16706e+00 2.11459e-04 DD step 468499 load imb.: force 22.4% Step Time Lambda 468500 9370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17129e+03 1.21763e+04 3.67344e+01 5.46282e+01 -9.08421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45002e+04 -1.53155e+04 -1.25219e+05 3.13387e+04 -9.38801e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 2.29170e+01 2.02017e-04 DD step 468999 load imb.: force 20.6% Step Time Lambda 469000 9380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01688e+03 1.21869e+04 2.36861e+01 6.69893e+01 -9.11360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50482e+04 -1.52327e+04 -1.26122e+05 3.16688e+04 -9.44536e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 -3.72426e+01 2.07225e-04 DD step 469499 load imb.: force 21.5% Step Time Lambda 469500 9390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99296e+03 1.21004e+04 2.89311e+01 4.63295e+01 -9.09815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49067e+04 -1.51649e+04 -1.25884e+05 3.15147e+04 -9.43697e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 -6.77729e+01 2.03110e-04 DD step 469999 load imb.: force 21.2% Step Time Lambda 470000 9400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18526e+03 1.19727e+04 2.62231e+01 5.75462e+01 -9.07136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40493e+04 -1.50598e+04 -1.24581e+05 3.11864e+04 -9.33947e+04 Temperature Pressure (bar) Constr. rmsd 2.98313e+02 6.02091e+00 1.87836e-04 DD step 470499 load imb.: force 21.4% Step Time Lambda 470500 9410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04859e+03 1.22041e+04 2.77448e+01 5.38841e+01 -9.09764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45372e+04 -1.51934e+04 -1.25373e+05 3.16201e+04 -9.37526e+04 Temperature Pressure (bar) Constr. rmsd 3.02461e+02 -1.26145e+02 1.96070e-04 DD step 470999 load imb.: force 21.0% Step Time Lambda 471000 9420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86120e+03 1.24380e+04 3.27137e+01 5.17677e+01 -9.11277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53832e+04 -1.53165e+04 -1.26444e+05 3.09337e+04 -9.55101e+04 Temperature Pressure (bar) Constr. rmsd 2.95896e+02 -1.00912e+01 1.94746e-04 DD step 471499 load imb.: force 19.6% Step Time Lambda 471500 9430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97161e+03 1.23843e+04 2.40784e+01 5.52602e+01 -9.08016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50867e+04 -1.52043e+04 -1.25657e+05 3.08066e+04 -9.48507e+04 Temperature Pressure (bar) Constr. rmsd 2.94681e+02 -2.16711e+01 2.06820e-04 DD step 471999 load imb.: force 19.4% Step Time Lambda 472000 9440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14542e+03 1.22907e+04 1.74540e+01 5.59359e+01 -9.10675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45479e+04 -1.51441e+04 -1.25250e+05 3.16813e+04 -9.35686e+04 Temperature Pressure (bar) Constr. rmsd 3.03047e+02 9.62592e+00 1.95311e-04 DD step 472499 load imb.: force 22.5% Step Time Lambda 472500 9450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20561e+03 1.20432e+04 2.67021e+01 6.45372e+01 -9.14942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45027e+04 -1.52122e+04 -1.25869e+05 3.18323e+04 -9.40367e+04 Temperature Pressure (bar) Constr. rmsd 3.04491e+02 -3.42886e+01 2.04413e-04 DD step 472999 load imb.: force 23.2% Step Time Lambda 473000 9460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17747e+03 1.23863e+04 3.56535e+01 6.57012e+01 -9.07326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53515e+04 -1.52681e+04 -1.25687e+05 3.13631e+04 -9.43240e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 8.64898e+00 2.02973e-04 DD step 473499 load imb.: force 19.8% Step Time Lambda 473500 9470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19337e+03 1.22242e+04 3.67641e+01 5.61579e+01 -9.14309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48416e+04 -1.52350e+04 -1.25997e+05 3.17795e+04 -9.42175e+04 Temperature Pressure (bar) Constr. rmsd 3.03987e+02 3.98583e+01 2.04961e-04 DD step 473999 load imb.: force 17.5% Step Time Lambda 474000 9480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91994e+03 1.22878e+04 3.51564e+01 8.54337e+01 -9.14591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52905e+04 -1.53579e+04 -1.26779e+05 3.09587e+04 -9.58204e+04 Temperature Pressure (bar) Constr. rmsd 2.96135e+02 1.91070e+01 2.10065e-04 DD step 474499 load imb.: force 21.1% Step Time Lambda 474500 9490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92377e+03 1.22593e+04 2.50560e+01 5.94245e+01 -9.12090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52179e+04 -1.52726e+04 -1.26432e+05 3.13570e+04 -9.50749e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 9.08846e+01 1.96265e-04 DD step 474999 load imb.: force 25.1% Step Time Lambda 475000 9500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05877e+03 1.21632e+04 2.17433e+01 7.43026e+01 -9.09265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48250e+04 -1.52142e+04 -1.25648e+05 3.14594e+04 -9.41884e+04 Temperature Pressure (bar) Constr. rmsd 3.00924e+02 -7.82529e+00 1.84844e-04 DD step 475499 load imb.: force 25.2% Step Time Lambda 475500 9510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96513e+03 1.21853e+04 4.20290e+01 5.35696e+01 -9.11589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51873e+04 -1.52630e+04 -1.26363e+05 3.14769e+04 -9.48863e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 1.39300e+01 1.91841e-04 DD step 475999 load imb.: force 21.3% Step Time Lambda 476000 9520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04748e+03 1.20023e+04 2.92048e+01 4.97372e+01 -9.13967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41458e+04 -1.51418e+04 -1.25556e+05 3.14234e+04 -9.41321e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 -7.78560e+01 1.99908e-04 DD step 476499 load imb.: force 20.2% Step Time Lambda 476500 9530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24246e+03 1.25485e+04 2.91024e+01 4.79781e+01 -9.10296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52318e+04 -1.54613e+04 -1.25855e+05 3.15512e+04 -9.43036e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 -1.08981e+02 1.92686e-04 DD step 476999 load imb.: force 22.9% Step Time Lambda 477000 9540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14381e+03 1.23770e+04 1.89692e+01 7.71602e+01 -9.05759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52175e+04 -1.54095e+04 -1.25586e+05 3.13164e+04 -9.42695e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 9.74299e+00 1.89636e-04 DD step 477499 load imb.: force 26.7% Step Time Lambda 477500 9550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16439e+03 1.23234e+04 3.54387e+01 4.63454e+01 -9.10129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49098e+04 -1.53777e+04 -1.25731e+05 3.10383e+04 -9.46926e+04 Temperature Pressure (bar) Constr. rmsd 2.96896e+02 -3.01344e+01 1.92965e-04 DD step 477999 load imb.: force 21.5% Step Time Lambda 478000 9560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97900e+03 1.23048e+04 4.01566e+01 1.22046e+02 -9.12240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42007e+04 -1.52930e+04 -1.25272e+05 3.07767e+04 -9.44949e+04 Temperature Pressure (bar) Constr. rmsd 2.94394e+02 -1.02894e+02 1.97296e-04 DD step 478499 load imb.: force 22.1% Step Time Lambda 478500 9570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05515e+03 1.21806e+04 3.66181e+01 5.22635e+01 -9.11572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44042e+04 -1.53052e+04 -1.25542e+05 3.15910e+04 -9.39510e+04 Temperature Pressure (bar) Constr. rmsd 3.02183e+02 -5.00143e+01 1.95526e-04 DD step 478999 load imb.: force 21.1% Step Time Lambda 479000 9580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09017e+03 1.23025e+04 3.43827e+01 3.98431e+01 -9.17270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44877e+04 -1.52635e+04 -1.26011e+05 3.19262e+04 -9.40851e+04 Temperature Pressure (bar) Constr. rmsd 3.05389e+02 -2.63013e+01 2.01556e-04 DD step 479499 load imb.: force 18.8% Step Time Lambda 479500 9590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96673e+03 1.20426e+04 3.11431e+01 6.91161e+01 -9.13240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46566e+04 -1.51819e+04 -1.26053e+05 3.10703e+04 -9.49826e+04 Temperature Pressure (bar) Constr. rmsd 2.97203e+02 -7.57033e+01 1.80992e-04 DD step 479999 load imb.: force 22.3% Step Time Lambda 480000 9600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04503e+03 1.22273e+04 3.79453e+01 5.35882e+01 -9.04613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48686e+04 -1.52017e+04 -1.25168e+05 3.11997e+04 -9.39680e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 9.35272e+00 1.98274e-04 DD step 480499 load imb.: force 19.5% Step Time Lambda 480500 9610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16772e+03 1.24163e+04 2.49391e+01 4.79790e+01 -9.11636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49201e+04 -1.54314e+04 -1.25858e+05 3.18757e+04 -9.39825e+04 Temperature Pressure (bar) Constr. rmsd 3.04906e+02 -5.13863e+01 2.04146e-04 DD step 480999 load imb.: force 20.2% Step Time Lambda 481000 9620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14526e+03 1.23019e+04 5.04397e+01 5.26045e+01 -9.13363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48984e+04 -1.52666e+04 -1.25951e+05 3.13916e+04 -9.45595e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 -1.02898e+01 1.94143e-04 DD step 481499 load imb.: force 21.2% Step Time Lambda 481500 9630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05692e+03 1.20813e+04 2.96224e+01 7.14526e+01 -9.06318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48823e+04 -1.52878e+04 -1.25563e+05 3.10573e+04 -9.45053e+04 Temperature Pressure (bar) Constr. rmsd 2.97078e+02 -3.22195e+01 2.05894e-04 DD step 481999 load imb.: force 20.5% Step Time Lambda 482000 9640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15415e+03 1.22067e+04 2.89590e+01 5.45292e+01 -9.08962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46585e+04 -1.52517e+04 -1.25362e+05 3.12368e+04 -9.41254e+04 Temperature Pressure (bar) Constr. rmsd 2.98795e+02 -4.68493e+01 1.91081e-04 DD step 482499 load imb.: force 20.6% Step Time Lambda 482500 9650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05716e+03 1.22360e+04 3.13732e+01 3.38121e+01 -9.11031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42451e+04 -1.52413e+04 -1.25231e+05 3.09981e+04 -9.42329e+04 Temperature Pressure (bar) Constr. rmsd 2.96512e+02 3.51175e+00 1.97774e-04 DD step 482999 load imb.: force 21.2% Step Time Lambda 483000 9660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17533e+03 1.22687e+04 2.26460e+01 5.01084e+01 -9.17863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47519e+04 -1.52724e+04 -1.26294e+05 3.14577e+04 -9.48361e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 -2.35137e+01 2.00832e-04 DD step 483499 load imb.: force 23.9% Step Time Lambda 483500 9670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88074e+03 1.22470e+04 2.99361e+01 7.95159e+01 -9.10542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48483e+04 -1.52690e+04 -1.25934e+05 3.14369e+04 -9.44973e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 -1.06595e+02 1.99258e-04 DD step 483999 load imb.: force 18.8% Step Time Lambda 484000 9680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07430e+03 1.21810e+04 2.79919e+01 6.56070e+01 -9.13456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46002e+04 -1.51763e+04 -1.25773e+05 3.12077e+04 -9.45656e+04 Temperature Pressure (bar) Constr. rmsd 2.98517e+02 -6.18004e+01 1.97042e-04 DD step 484499 load imb.: force 22.5% Step Time Lambda 484500 9690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24919e+03 1.20980e+04 2.55552e+01 5.66012e+01 -9.11854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46276e+04 -1.52299e+04 -1.25614e+05 3.11803e+04 -9.44333e+04 Temperature Pressure (bar) Constr. rmsd 2.98255e+02 -2.17962e+01 1.88180e-04 DD step 484999 load imb.: force 19.5% Step Time Lambda 485000 9700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23826e+03 1.23561e+04 3.91541e+01 7.31569e+01 -9.14785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47386e+04 -1.52163e+04 -1.25727e+05 3.11438e+04 -9.45829e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 -8.29473e+01 1.89348e-04 DD step 485499 load imb.: force 20.4% Step Time Lambda 485500 9710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96472e+03 1.23554e+04 3.68548e+01 6.55519e+01 -9.15494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47475e+04 -1.52784e+04 -1.26153e+05 3.17343e+04 -9.44185e+04 Temperature Pressure (bar) Constr. rmsd 3.03554e+02 -6.35379e+01 2.04485e-04 DD step 485999 load imb.: force 18.5% Step Time Lambda 486000 9720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03861e+03 1.25201e+04 2.37668e+01 6.37557e+01 -9.03403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52103e+04 -1.54013e+04 -1.25306e+05 3.09942e+04 -9.43115e+04 Temperature Pressure (bar) Constr. rmsd 2.96475e+02 7.31041e+01 1.92980e-04 DD step 486499 load imb.: force 20.2% Step Time Lambda 486500 9730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08318e+03 1.23251e+04 2.75474e+01 5.38879e+01 -9.13717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47077e+04 -1.51496e+04 -1.25739e+05 3.14268e+04 -9.43124e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 -7.74374e+01 1.99946e-04 DD step 486999 load imb.: force 20.4% Step Time Lambda 487000 9740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08569e+03 1.23686e+04 4.11056e+01 5.07683e+01 -9.06158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57564e+04 -1.53941e+04 -1.26220e+05 3.15145e+04 -9.47056e+04 Temperature Pressure (bar) Constr. rmsd 3.01451e+02 -1.76165e+01 1.99062e-04 DD step 487499 load imb.: force 19.4% Step Time Lambda 487500 9750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29398e+03 1.23102e+04 1.86824e+01 5.60398e+01 -9.13332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48261e+04 -1.52193e+04 -1.25700e+05 3.11913e+04 -9.45084e+04 Temperature Pressure (bar) Constr. rmsd 2.98360e+02 9.36127e+01 1.90502e-04 DD step 487999 load imb.: force 19.4% Step Time Lambda 488000 9760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15651e+03 1.22856e+04 2.29500e+01 6.83874e+01 -9.11675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43366e+04 -1.52745e+04 -1.25245e+05 3.10424e+04 -9.42028e+04 Temperature Pressure (bar) Constr. rmsd 2.96935e+02 1.08420e+02 1.86668e-04 DD step 488499 load imb.: force 19.6% Step Time Lambda 488500 9770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13167e+03 1.20308e+04 1.63353e+01 6.21437e+01 -9.17083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47635e+04 -1.51209e+04 -1.26352e+05 3.15189e+04 -9.48330e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 3.98226e+01 2.03232e-04 DD step 488999 load imb.: force 21.2% Step Time Lambda 489000 9780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94817e+03 1.23906e+04 4.34346e+01 5.03258e+01 -9.11900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51621e+04 -1.52175e+04 -1.26137e+05 3.14901e+04 -9.46470e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 -3.13750e+00 1.98484e-04 DD step 489499 load imb.: force 22.4% Step Time Lambda 489500 9790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11740e+03 1.21653e+04 1.93955e+01 5.76547e+01 -9.09424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42157e+04 -1.53262e+04 -1.25125e+05 3.15708e+04 -9.35538e+04 Temperature Pressure (bar) Constr. rmsd 3.01990e+02 6.42907e+01 2.07167e-04 DD step 489999 load imb.: force 21.3% Step Time Lambda 490000 9800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96913e+03 1.25346e+04 5.00066e+01 6.05394e+01 -9.12815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55440e+04 -1.52996e+04 -1.26511e+05 3.15007e+04 -9.50101e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 -7.14087e+00 2.04883e-04 DD step 490499 load imb.: force 25.7% Step Time Lambda 490500 9810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02785e+03 1.22204e+04 3.16210e+01 7.10972e+01 -9.04271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46904e+04 -1.53123e+04 -1.25079e+05 3.17028e+04 -9.33761e+04 Temperature Pressure (bar) Constr. rmsd 3.03253e+02 -1.30067e+02 1.98457e-04 DD step 490999 load imb.: force 22.2% Step Time Lambda 491000 9820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05909e+03 1.22319e+04 2.61770e+01 7.68460e+01 -9.14179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45624e+04 -1.51460e+04 -1.25732e+05 3.15013e+04 -9.42310e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 1.24478e+01 2.04992e-04 DD step 491499 load imb.: force 19.8% Step Time Lambda 491500 9830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00031e+03 1.24377e+04 2.91745e+01 6.05131e+01 -9.10542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53790e+04 -1.53858e+04 -1.26291e+05 3.12686e+04 -9.50227e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 7.43423e+01 1.99967e-04 DD step 491999 load imb.: force 21.7% Step Time Lambda 492000 9840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05596e+03 1.23366e+04 3.04801e+01 6.55056e+01 -9.07408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51393e+04 -1.52451e+04 -1.25637e+05 3.10731e+04 -9.45635e+04 Temperature Pressure (bar) Constr. rmsd 2.97230e+02 -1.11112e+02 1.86894e-04 DD step 492499 load imb.: force 19.3% Step Time Lambda 492500 9850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08585e+03 1.21309e+04 3.09882e+01 6.79097e+01 -9.10664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45917e+04 -1.52129e+04 -1.25555e+05 3.08841e+04 -9.46712e+04 Temperature Pressure (bar) Constr. rmsd 2.95421e+02 -3.18843e+01 1.94520e-04 DD step 492999 load imb.: force 23.9% Step Time Lambda 493000 9860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95195e+03 1.21569e+04 2.68061e+01 4.79933e+01 -9.14779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41283e+04 -1.51566e+04 -1.25579e+05 3.12678e+04 -9.43114e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 -4.54147e+01 1.86011e-04 DD step 493499 load imb.: force 20.7% Step Time Lambda 493500 9870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23220e+03 1.24982e+04 3.03952e+01 5.99351e+01 -9.08549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53940e+04 -1.55825e+04 -1.26011e+05 3.11511e+04 -9.48595e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 -8.18648e+01 1.94185e-04 DD step 493999 load imb.: force 19.1% Step Time Lambda 494000 9880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97416e+03 1.24527e+04 2.24304e+01 5.87251e+01 -9.13487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52177e+04 -1.54760e+04 -1.26534e+05 3.09023e+04 -9.56321e+04 Temperature Pressure (bar) Constr. rmsd 2.95596e+02 3.13896e+01 1.78133e-04 DD step 494499 load imb.: force 20.7% Step Time Lambda 494500 9890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29384e+03 1.22892e+04 3.07986e+01 5.82509e+01 -9.17698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46625e+04 -1.53140e+04 -1.26074e+05 3.12723e+04 -9.48019e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 1.78105e+00 1.99816e-04 DD step 494999 load imb.: force 20.1% Step Time Lambda 495000 9900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97911e+03 1.21703e+04 2.34754e+01 5.30700e+01 -9.11851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43175e+04 -1.51758e+04 -1.25452e+05 3.16916e+04 -9.37608e+04 Temperature Pressure (bar) Constr. rmsd 3.03145e+02 -1.47035e+01 1.89700e-04 DD step 495499 load imb.: force 21.1% Step Time Lambda 495500 9910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13328e+03 1.21783e+04 3.35452e+01 5.98771e+01 -9.10310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49626e+04 -1.51431e+04 -1.25732e+05 3.13647e+04 -9.43671e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 -9.43557e+01 1.90638e-04 DD step 495999 load imb.: force 19.3% Step Time Lambda 496000 9920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16904e+03 1.22722e+04 2.69350e+01 5.11862e+01 -9.11656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48200e+04 -1.52965e+04 -1.25763e+05 3.09318e+04 -9.48308e+04 Temperature Pressure (bar) Constr. rmsd 2.95878e+02 6.29584e+01 1.96523e-04 DD step 496499 load imb.: force 19.3% Step Time Lambda 496500 9930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00965e+03 1.23821e+04 2.73457e+01 6.76608e+01 -9.13591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48140e+04 -1.53397e+04 -1.26026e+05 3.16857e+04 -9.43404e+04 Temperature Pressure (bar) Constr. rmsd 3.03089e+02 -1.48376e+01 1.93484e-04 DD step 496999 load imb.: force 21.8% Step Time Lambda 497000 9940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07572e+03 1.22603e+04 3.35624e+01 7.16738e+01 -9.15588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49970e+04 -1.54325e+04 -1.26547e+05 3.12278e+04 -9.53192e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 -8.28988e+01 1.92773e-04 DD step 497499 load imb.: force 18.6% Step Time Lambda 497500 9950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97066e+03 1.21181e+04 2.66705e+01 5.78835e+01 -9.06894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41849e+04 -1.51016e+04 -1.24803e+05 3.13376e+04 -9.34650e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 -2.85897e+01 1.99141e-04 DD step 497999 load imb.: force 20.4% Step Time Lambda 498000 9960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14793e+03 1.22909e+04 2.31008e+01 4.96799e+01 -9.07640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45746e+04 -1.52754e+04 -1.25102e+05 3.14649e+04 -9.36375e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 -6.21691e+01 2.00170e-04 DD step 498499 load imb.: force 17.9% Step Time Lambda 498500 9970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17606e+03 1.22491e+04 3.67114e+01 6.39839e+01 -9.17562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47146e+04 -1.52138e+04 -1.26159e+05 3.14106e+04 -9.47481e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 -5.13663e+01 1.93359e-04 DD step 498999 load imb.: force 21.5% Step Time Lambda 499000 9980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12090e+03 1.21882e+04 3.39706e+01 6.59537e+01 -9.15920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40080e+04 -1.52005e+04 -1.25392e+05 3.13810e+04 -9.40105e+04 Temperature Pressure (bar) Constr. rmsd 3.00175e+02 -8.11906e+01 1.91020e-04 DD step 499499 load imb.: force 22.6% Step Time Lambda 499500 9990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03310e+03 1.23301e+04 3.50755e+01 8.46862e+01 -9.10295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51468e+04 -1.53140e+04 -1.26007e+05 3.20210e+04 -9.39864e+04 Temperature Pressure (bar) Constr. rmsd 3.06297e+02 1.20037e+02 2.01907e-04 DD step 499999 load imb.: force 25.3% Step Time Lambda 500000 10000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16610e+03 1.20880e+04 3.98339e+01 8.09481e+01 -9.10015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48586e+04 -1.52809e+04 -1.25766e+05 3.12282e+04 -9.45379e+04 Temperature Pressure (bar) Constr. rmsd 2.98713e+02 7.77181e+01 1.98877e-04 DD step 500499 load imb.: force 22.0% Step Time Lambda 500500 10010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03451e+03 1.20906e+04 2.17702e+01 7.37238e+01 -9.15138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44472e+04 -1.52048e+04 -1.25945e+05 3.12116e+04 -9.47336e+04 Temperature Pressure (bar) Constr. rmsd 2.98554e+02 -5.02442e+01 1.94174e-04 DD step 500999 load imb.: force 17.7% Step Time Lambda 501000 10020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13795e+03 1.24528e+04 4.38547e+01 7.62552e+01 -9.10802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48918e+04 -1.53340e+04 -1.25595e+05 3.12349e+04 -9.43602e+04 Temperature Pressure (bar) Constr. rmsd 2.98777e+02 -2.84505e+01 2.08785e-04 DD step 501499 load imb.: force 19.6% Step Time Lambda 501500 10030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98673e+03 1.22308e+04 3.49371e+01 7.83368e+01 -9.11886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46883e+04 -1.51835e+04 -1.25730e+05 3.11633e+04 -9.45663e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 -4.26920e+01 1.90130e-04 DD step 501999 load imb.: force 19.1% Step Time Lambda 502000 10040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97397e+03 1.20274e+04 4.70503e+01 7.89870e+01 -9.11458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44886e+04 -1.50977e+04 -1.25605e+05 3.08242e+04 -9.47805e+04 Temperature Pressure (bar) Constr. rmsd 2.94848e+02 -9.58827e+00 1.90169e-04 DD step 502499 load imb.: force 23.9% Step Time Lambda 502500 10050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06970e+03 1.20340e+04 3.86700e+01 5.70604e+01 -9.12512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44703e+04 -1.51287e+04 -1.25651e+05 3.13574e+04 -9.42935e+04 Temperature Pressure (bar) Constr. rmsd 2.99949e+02 -9.53052e+00 1.89123e-04 DD step 502999 load imb.: force 19.4% Step Time Lambda 503000 10060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86877e+03 1.21665e+04 2.16056e+01 6.76050e+01 -9.08800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48194e+04 -1.50698e+04 -1.25645e+05 3.14411e+04 -9.42037e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 -4.37268e+01 2.12351e-04 DD step 503499 load imb.: force 16.6% Step Time Lambda 503500 10070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93109e+03 1.21703e+04 1.71640e+01 5.54277e+01 -9.05028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45330e+04 -1.52002e+04 -1.25062e+05 3.15437e+04 -9.35184e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 1.07075e+02 1.99278e-04 DD step 503999 load imb.: force 20.9% Step Time Lambda 504000 10080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04706e+03 1.22654e+04 3.02864e+01 5.54589e+01 -9.10068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48127e+04 -1.53499e+04 -1.25771e+05 3.14442e+04 -9.43271e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 -4.79730e+00 1.98827e-04 DD step 504499 load imb.: force 18.6% Step Time Lambda 504500 10090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18235e+03 1.21401e+04 5.18649e+01 6.63295e+01 -9.06816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49022e+04 -1.54038e+04 -1.25547e+05 3.19235e+04 -9.36236e+04 Temperature Pressure (bar) Constr. rmsd 3.05363e+02 -1.04001e+02 2.04978e-04 DD step 504999 load imb.: force 17.6% Step Time Lambda 505000 10100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04044e+03 1.24433e+04 3.57405e+01 6.49503e+01 -9.15901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50379e+04 -1.54381e+04 -1.26482e+05 3.10419e+04 -9.54398e+04 Temperature Pressure (bar) Constr. rmsd 2.96931e+02 -6.66653e+01 1.96219e-04 DD step 505499 load imb.: force 17.2% Step Time Lambda 505500 10110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14160e+03 1.23218e+04 3.39917e+01 4.82919e+01 -9.12979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46687e+04 -1.53392e+04 -1.25760e+05 3.19108e+04 -9.38492e+04 Temperature Pressure (bar) Constr. rmsd 3.05243e+02 -2.80580e+01 2.11117e-04 DD step 505999 load imb.: force 17.4% Step Time Lambda 506000 10120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88118e+03 1.22341e+04 3.80920e+01 7.36866e+01 -9.16586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52600e+04 -1.52623e+04 -1.26954e+05 3.15148e+04 -9.54391e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 -6.25133e+01 2.00008e-04 DD step 506499 load imb.: force 22.8% Step Time Lambda 506500 10130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91919e+03 1.22048e+04 2.45858e+01 4.82086e+01 -9.13260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48704e+04 -1.53005e+04 -1.26300e+05 3.13387e+04 -9.49614e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 -3.60780e+01 1.86721e-04 DD step 506999 load imb.: force 20.0% Step Time Lambda 507000 10140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98656e+03 1.20165e+04 3.25947e+01 4.16660e+01 -9.11099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44494e+04 -1.51504e+04 -1.25632e+05 3.16066e+04 -9.40257e+04 Temperature Pressure (bar) Constr. rmsd 3.02333e+02 -5.83929e+01 1.88798e-04 DD step 507499 load imb.: force 16.6% Step Time Lambda 507500 10150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18466e+03 1.21004e+04 3.86433e+01 4.87645e+01 -9.07726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46848e+04 -1.52621e+04 -1.25347e+05 3.14266e+04 -9.39205e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 1.38013e+01 1.94314e-04 DD step 507999 load imb.: force 19.9% Step Time Lambda 508000 10160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90185e+03 1.22522e+04 4.04238e+01 5.89736e+01 -9.08303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48653e+04 -1.51452e+04 -1.25587e+05 3.17575e+04 -9.38298e+04 Temperature Pressure (bar) Constr. rmsd 3.03776e+02 -3.05581e+01 1.96798e-04 DD step 508499 load imb.: force 17.2% Step Time Lambda 508500 10170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12340e+03 1.22149e+04 3.24747e+01 7.00000e+01 -9.17495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41571e+04 -1.51834e+04 -1.25649e+05 3.09248e+04 -9.47245e+04 Temperature Pressure (bar) Constr. rmsd 2.95810e+02 -1.48774e+01 1.89471e-04 DD step 508999 load imb.: force 25.7% Step Time Lambda 509000 10180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16281e+03 1.22148e+04 3.58056e+01 5.08292e+01 -9.14624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50024e+04 -1.53771e+04 -1.26378e+05 3.17810e+04 -9.45968e+04 Temperature Pressure (bar) Constr. rmsd 3.04001e+02 3.05159e+01 2.04196e-04 DD step 509499 load imb.: force 18.2% Step Time Lambda 509500 10190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04418e+03 1.22285e+04 2.84733e+01 6.73513e+01 -9.14005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45005e+04 -1.53052e+04 -1.25838e+05 3.12483e+04 -9.45894e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 -8.43362e+01 1.98450e-04 DD step 509999 load imb.: force 23.1% Step Time Lambda 510000 10200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95398e+03 1.23211e+04 3.07589e+01 5.08635e+01 -9.12854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43915e+04 -1.53181e+04 -1.25638e+05 3.18664e+04 -9.37719e+04 Temperature Pressure (bar) Constr. rmsd 3.04817e+02 -1.09124e+02 1.99717e-04 DD step 510499 load imb.: force 21.0% Step Time Lambda 510500 10210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06856e+03 1.21070e+04 2.57612e+01 4.64618e+01 -9.12146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46435e+04 -1.51263e+04 -1.25737e+05 3.11118e+04 -9.46249e+04 Temperature Pressure (bar) Constr. rmsd 2.97600e+02 5.38498e+01 1.99538e-04 DD step 510999 load imb.: force 20.4% Step Time Lambda 511000 10220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90080e+03 1.23544e+04 3.55963e+01 5.53205e+01 -9.11360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45251e+04 -1.51614e+04 -1.25476e+05 3.14172e+04 -9.40592e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 -1.03975e+02 1.98226e-04 DD step 511499 load imb.: force 19.5% Step Time Lambda 511500 10230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05709e+03 1.23066e+04 3.49085e+01 5.99455e+01 -9.07696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53518e+04 -1.54228e+04 -1.26086e+05 3.13158e+04 -9.47699e+04 Temperature Pressure (bar) Constr. rmsd 2.99551e+02 4.54089e+01 1.89574e-04 DD step 511999 load imb.: force 21.4% Step Time Lambda 512000 10240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94677e+03 1.21207e+04 2.98866e+01 5.99454e+01 -9.10024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48334e+04 -1.51075e+04 -1.25786e+05 3.10084e+04 -9.47775e+04 Temperature Pressure (bar) Constr. rmsd 2.96611e+02 6.07873e+01 1.85353e-04 DD step 512499 load imb.: force 22.8% Step Time Lambda 512500 10250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02422e+03 1.22877e+04 3.14923e+01 4.11817e+01 -9.10461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54326e+04 -1.51456e+04 -1.26240e+05 3.13037e+04 -9.49359e+04 Temperature Pressure (bar) Constr. rmsd 2.99435e+02 4.37294e+01 2.01044e-04 DD step 512999 load imb.: force 21.7% Step Time Lambda 513000 10260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99442e+03 1.20596e+04 6.49285e+01 5.66327e+01 -9.15812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43788e+04 -1.51221e+04 -1.25906e+05 3.09929e+04 -9.49136e+04 Temperature Pressure (bar) Constr. rmsd 2.96462e+02 1.99966e+01 1.87067e-04 DD step 513499 load imb.: force 20.8% Step Time Lambda 513500 10270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03404e+03 1.20542e+04 3.80617e+01 5.65736e+01 -9.14472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46761e+04 -1.51520e+04 -1.26092e+05 3.09294e+04 -9.51630e+04 Temperature Pressure (bar) Constr. rmsd 2.95854e+02 -1.62131e+01 1.89850e-04 DD step 513999 load imb.: force 18.0% Step Time Lambda 514000 10280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12094e+03 1.23872e+04 3.68816e+01 6.68727e+01 -9.19540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50321e+04 -1.53238e+04 -1.26698e+05 3.10373e+04 -9.56606e+04 Temperature Pressure (bar) Constr. rmsd 2.96887e+02 1.37450e+01 1.93717e-04 DD step 514499 load imb.: force 17.9% Step Time Lambda 514500 10290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99887e+03 1.24225e+04 3.79437e+01 5.36733e+01 -9.13792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42664e+04 -1.53339e+04 -1.25466e+05 3.12130e+04 -9.42534e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 -5.64665e+01 1.94872e-04 DD step 514999 load imb.: force 22.9% Step Time Lambda 515000 10300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83351e+03 1.21424e+04 3.08789e+01 5.33245e+01 -9.14468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42750e+04 -1.50932e+04 -1.25755e+05 3.13462e+04 -9.44087e+04 Temperature Pressure (bar) Constr. rmsd 2.99841e+02 2.79263e+01 2.09171e-04 DD step 515499 load imb.: force 19.4% Step Time Lambda 515500 10310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06547e+03 1.21606e+04 3.36750e+01 5.71078e+01 -9.10410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48009e+04 -1.52466e+04 -1.25772e+05 3.11987e+04 -9.45729e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 1.14664e+02 1.84046e-04 DD step 515999 load imb.: force 23.2% Step Time Lambda 516000 10320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23590e+03 1.22838e+04 2.90791e+01 6.64959e+01 -9.10615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53578e+04 -1.53654e+04 -1.26169e+05 3.16633e+04 -9.45060e+04 Temperature Pressure (bar) Constr. rmsd 3.02875e+02 7.18152e+01 1.91031e-04 DD step 516499 load imb.: force 25.4% Step Time Lambda 516500 10330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03855e+03 1.22382e+04 2.45940e+01 5.71888e+01 -9.12059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48629e+04 -1.52988e+04 -1.26009e+05 3.16885e+04 -9.43205e+04 Temperature Pressure (bar) Constr. rmsd 3.03116e+02 1.90322e+01 2.10652e-04 DD step 516999 load imb.: force 21.1% Step Time Lambda 517000 10340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21229e+03 1.22343e+04 3.33197e+01 7.25479e+01 -9.09169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48603e+04 -1.52914e+04 -1.25516e+05 3.13885e+04 -9.41275e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 5.66888e+01 1.90430e-04 DD step 517499 load imb.: force 21.3% Step Time Lambda 517500 10350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10043e+03 1.23545e+04 3.84383e+01 5.53603e+01 -9.14661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49034e+04 -1.53335e+04 -1.26154e+05 3.13068e+04 -9.48474e+04 Temperature Pressure (bar) Constr. rmsd 2.99465e+02 -2.90257e+01 2.14738e-04 DD step 517999 load imb.: force 19.8% Step Time Lambda 518000 10360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92804e+03 1.21875e+04 3.11747e+01 6.47495e+01 -9.06582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48536e+04 -1.51552e+04 -1.25456e+05 3.13831e+04 -9.40724e+04 Temperature Pressure (bar) Constr. rmsd 3.00195e+02 1.88188e+01 1.93671e-04 DD step 518499 load imb.: force 24.8% Step Time Lambda 518500 10370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14343e+03 1.23689e+04 2.89609e+01 5.70422e+01 -9.17266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45067e+04 -1.53097e+04 -1.25945e+05 3.17909e+04 -9.41538e+04 Temperature Pressure (bar) Constr. rmsd 3.04095e+02 -8.33259e+00 1.96521e-04 DD step 518999 load imb.: force 21.8% Step Time Lambda 519000 10380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02293e+03 1.20169e+04 3.11868e+01 7.15107e+01 -9.06974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43234e+04 -1.52049e+04 -1.25083e+05 3.16679e+04 -9.34154e+04 Temperature Pressure (bar) Constr. rmsd 3.02919e+02 -1.76508e+01 1.97067e-04 DD step 519499 load imb.: force 22.5% Step Time Lambda 519500 10390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14866e+03 1.22482e+04 2.82998e+01 4.21477e+01 -9.15059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40531e+04 -1.53070e+04 -1.25399e+05 3.16977e+04 -9.37011e+04 Temperature Pressure (bar) Constr. rmsd 3.03204e+02 -6.38514e+01 2.00746e-04 DD step 519999 load imb.: force 19.5% Step Time Lambda 520000 10400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03556e+03 1.22188e+04 4.65922e+01 6.68941e+01 -9.11506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46409e+04 -1.53005e+04 -1.25724e+05 3.14479e+04 -9.42764e+04 Temperature Pressure (bar) Constr. rmsd 3.00814e+02 4.61599e+01 1.92322e-04 DD step 520499 load imb.: force 17.5% Step Time Lambda 520500 10410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27050e+03 1.21570e+04 4.83587e+01 5.12052e+01 -9.14966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43980e+04 -1.52762e+04 -1.25644e+05 3.14082e+04 -9.42354e+04 Temperature Pressure (bar) Constr. rmsd 3.00435e+02 -4.19925e+00 2.25107e-04 DD step 520999 load imb.: force 21.3% Step Time Lambda 521000 10420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04192e+03 1.21987e+04 3.32543e+01 7.52433e+01 -9.08770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48684e+04 -1.52775e+04 -1.25674e+05 3.10327e+04 -9.46411e+04 Temperature Pressure (bar) Constr. rmsd 2.96843e+02 -6.48033e+01 1.84356e-04 DD step 521499 load imb.: force 19.5% Step Time Lambda 521500 10430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90036e+03 1.23685e+04 4.85995e+01 7.25090e+01 -9.05772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48988e+04 -1.53085e+04 -1.25394e+05 3.13567e+04 -9.40377e+04 Temperature Pressure (bar) Constr. rmsd 2.99942e+02 -1.09818e+02 2.04717e-04 DD step 521999 load imb.: force 22.2% Step Time Lambda 522000 10440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18237e+03 1.23677e+04 4.13676e+01 7.78261e+01 -9.12111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42037e+04 -1.52658e+04 -1.25011e+05 3.13313e+04 -9.36801e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 -1.60068e+00 2.00570e-04 DD step 522499 load imb.: force 18.6% Step Time Lambda 522500 10450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06281e+03 1.22268e+04 4.40703e+01 7.64266e+01 -9.10406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38126e+04 -1.52691e+04 -1.24712e+05 3.14851e+04 -9.32271e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 2.66021e+01 1.96649e-04 DD step 522999 load imb.: force 16.9% Step Time Lambda 523000 10460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23498e+03 1.23968e+04 3.74674e+01 8.44174e+01 -9.12655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48110e+04 -1.53087e+04 -1.25632e+05 3.11364e+04 -9.44951e+04 Temperature Pressure (bar) Constr. rmsd 2.97835e+02 -4.55199e+01 1.94233e-04 DD step 523499 load imb.: force 23.8% Step Time Lambda 523500 10470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83310e+03 1.21469e+04 2.70307e+01 7.01296e+01 -9.13992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42756e+04 -1.52059e+04 -1.25803e+05 3.15290e+04 -9.42744e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 -5.88742e+01 1.90404e-04 DD step 523999 load imb.: force 24.2% Step Time Lambda 524000 10480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05372e+03 1.22664e+04 4.72733e+01 4.39149e+01 -9.13202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48055e+04 -1.52467e+04 -1.25961e+05 3.15269e+04 -9.44343e+04 Temperature Pressure (bar) Constr. rmsd 3.01570e+02 3.53309e+01 1.89815e-04 DD step 524499 load imb.: force 20.3% Step Time Lambda 524500 10490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97244e+03 1.24133e+04 3.31722e+01 5.80703e+01 -9.09469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54700e+04 -1.53822e+04 -1.26322e+05 3.14341e+04 -9.48882e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 1.05890e+02 2.11203e-04 DD step 524999 load imb.: force 21.1% Step Time Lambda 525000 10500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86873e+03 1.22494e+04 2.49880e+01 7.70631e+01 -9.09461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45680e+04 -1.52027e+04 -1.25497e+05 3.16524e+04 -9.38442e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 4.06224e+00 2.01777e-04 DD step 525499 load imb.: force 17.9% Step Time Lambda 525500 10510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35059e+03 1.22845e+04 3.26121e+01 6.11054e+01 -9.12873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42713e+04 -1.54446e+04 -1.25274e+05 3.16059e+04 -9.36684e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 3.56464e+01 1.89426e-04 DD step 525999 load imb.: force 23.4% Step Time Lambda 526000 10520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00558e+03 1.21186e+04 4.05625e+01 9.14094e+01 -9.12538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41955e+04 -1.52352e+04 -1.25428e+05 3.16131e+04 -9.38153e+04 Temperature Pressure (bar) Constr. rmsd 3.02394e+02 -3.82605e+00 2.05292e-04 DD step 526499 load imb.: force 23.8% Step Time Lambda 526500 10530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14644e+03 1.23329e+04 2.62152e+01 7.43323e+01 -9.12195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45583e+04 -1.53476e+04 -1.25545e+05 3.11593e+04 -9.43861e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 -1.25928e+02 2.07120e-04 DD step 526999 load imb.: force 20.2% Step Time Lambda 527000 10540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09071e+03 1.22201e+04 3.87481e+01 3.89496e+01 -9.15833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37870e+04 -1.51050e+04 -1.25087e+05 3.13375e+04 -9.37493e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 -1.17993e+02 2.01457e-04 DD step 527499 load imb.: force 20.3% Step Time Lambda 527500 10550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07442e+03 1.20884e+04 4.85259e+01 5.87797e+01 -9.08744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46387e+04 -1.51415e+04 -1.25384e+05 3.09639e+04 -9.44206e+04 Temperature Pressure (bar) Constr. rmsd 2.96185e+02 2.53833e+01 1.92271e-04 DD step 527999 load imb.: force 24.3% Step Time Lambda 528000 10560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17190e+03 1.22523e+04 3.87419e+01 5.19239e+01 -9.12494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50154e+04 -1.52917e+04 -1.26042e+05 3.13976e+04 -9.46441e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 2.77447e+01 2.04658e-04 DD step 528499 load imb.: force 19.1% Step Time Lambda 528500 10570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02538e+03 1.20720e+04 2.91214e+01 6.62256e+01 -9.11327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48990e+04 -1.53496e+04 -1.26189e+05 3.15566e+04 -9.46319e+04 Temperature Pressure (bar) Constr. rmsd 3.01854e+02 1.29472e+02 1.90335e-04 DD step 528999 load imb.: force 22.6% Step Time Lambda 529000 10580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00607e+03 1.21259e+04 2.35627e+01 7.20260e+01 -9.12049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49539e+04 -1.52223e+04 -1.26154e+05 3.18213e+04 -9.43322e+04 Temperature Pressure (bar) Constr. rmsd 3.04387e+02 9.39292e-01 1.98984e-04 DD step 529499 load imb.: force 21.3% Step Time Lambda 529500 10590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99219e+03 1.21870e+04 3.70916e+01 7.45790e+01 -9.10115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50335e+04 -1.54405e+04 -1.26195e+05 3.07860e+04 -9.54087e+04 Temperature Pressure (bar) Constr. rmsd 2.94483e+02 9.75743e+01 1.85609e-04 DD step 529999 load imb.: force 21.7% Step Time Lambda 530000 10600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13218e+03 1.20335e+04 3.98644e+01 9.41372e+01 -9.13459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48227e+04 -1.51744e+04 -1.26043e+05 3.14675e+04 -9.45757e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 6.54459e+01 1.94700e-04 DD step 530499 load imb.: force 25.5% Step Time Lambda 530500 10610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92293e+03 1.22613e+04 2.64787e+01 6.21187e+01 -9.16267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49828e+04 -1.50553e+04 -1.26392e+05 3.19698e+04 -9.44222e+04 Temperature Pressure (bar) Constr. rmsd 3.05806e+02 1.24680e+02 1.92246e-04 DD step 530999 load imb.: force 15.9% Step Time Lambda 531000 10620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21893e+03 1.21008e+04 3.95897e+01 5.35069e+01 -9.14175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44446e+04 -1.51984e+04 -1.25648e+05 3.09035e+04 -9.47441e+04 Temperature Pressure (bar) Constr. rmsd 2.95607e+02 2.43807e+00 1.90218e-04 DD step 531499 load imb.: force 18.6% Step Time Lambda 531500 10630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00354e+03 1.21741e+04 1.62389e+01 4.97493e+01 -9.13905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46215e+04 -1.50575e+04 -1.25826e+05 3.15149e+04 -9.43110e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 -1.39860e+01 1.97880e-04 DD step 531999 load imb.: force 20.9% Step Time Lambda 532000 10640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02129e+03 1.22903e+04 2.53662e+01 8.52632e+01 -9.11961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54486e+04 -1.53484e+04 -1.26571e+05 3.13639e+04 -9.52069e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 4.44070e+01 1.89929e-04 DD step 532499 load imb.: force 23.9% Step Time Lambda 532500 10650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97770e+03 1.23413e+04 3.37624e+01 7.34615e+01 -9.08055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49293e+04 -1.53290e+04 -1.25638e+05 3.09660e+04 -9.46715e+04 Temperature Pressure (bar) Constr. rmsd 2.96205e+02 1.78157e+01 1.92808e-04 DD step 532999 load imb.: force 20.2% Step Time Lambda 533000 10660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06822e+03 1.21233e+04 2.31018e+01 5.50430e+01 -9.08685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48524e+04 -1.52912e+04 -1.25742e+05 3.12200e+04 -9.45224e+04 Temperature Pressure (bar) Constr. rmsd 2.98635e+02 -7.98476e+01 2.00111e-04 DD step 533499 load imb.: force 16.2% Step Time Lambda 533500 10670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03894e+03 1.22425e+04 2.93050e+01 4.05558e+01 -9.12917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48741e+04 -1.53136e+04 -1.26128e+05 3.12196e+04 -9.49085e+04 Temperature Pressure (bar) Constr. rmsd 2.98630e+02 -1.21083e+01 1.97979e-04 DD step 533999 load imb.: force 21.8% Step Time Lambda 534000 10680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21168e+03 1.24601e+04 5.30358e+01 4.58756e+01 -9.13028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56060e+04 -1.54225e+04 -1.26561e+05 3.12856e+04 -9.52751e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 -8.36482e+00 2.07579e-04 DD step 534499 load imb.: force 21.0% Step Time Lambda 534500 10690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95662e+03 1.22998e+04 6.26324e+01 4.73142e+01 -9.11654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47791e+04 -1.51723e+04 -1.25751e+05 3.12507e+04 -9.44999e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 3.38385e+01 1.95327e-04 DD step 534999 load imb.: force 21.4% Step Time Lambda 535000 10700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08701e+03 1.23278e+04 3.65394e+01 5.82673e+01 -9.10992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48185e+04 -1.53920e+04 -1.25800e+05 3.13163e+04 -9.44838e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 1.30263e+01 1.94332e-04 DD step 535499 load imb.: force 23.6% Step Time Lambda 535500 10710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01361e+03 1.20396e+04 4.66409e+01 6.55766e+01 -9.13090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45497e+04 -1.52190e+04 -1.25912e+05 3.13562e+04 -9.45561e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 1.45630e+01 1.86681e-04 DD step 535999 load imb.: force 18.0% Step Time Lambda 536000 10720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96128e+03 1.21994e+04 4.25005e+01 7.86679e+01 -9.11612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50653e+04 -1.52778e+04 -1.26222e+05 3.17123e+04 -9.45100e+04 Temperature Pressure (bar) Constr. rmsd 3.03344e+02 1.30763e+01 1.87197e-04 DD step 536499 load imb.: force 25.3% Step Time Lambda 536500 10730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15889e+03 1.21903e+04 2.57561e+01 4.10496e+01 -9.11278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47937e+04 -1.52859e+04 -1.25791e+05 3.17136e+04 -9.40779e+04 Temperature Pressure (bar) Constr. rmsd 3.03356e+02 -3.73786e+00 1.97869e-04 DD step 536999 load imb.: force 20.0% Step Time Lambda 537000 10740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94739e+03 1.22062e+04 2.51021e+01 1.07419e+02 -9.11791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46664e+04 -1.51969e+04 -1.25756e+05 3.11920e+04 -9.45642e+04 Temperature Pressure (bar) Constr. rmsd 2.98367e+02 9.22800e+01 1.88205e-04 DD step 537499 load imb.: force 21.3% Step Time Lambda 537500 10750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11373e+03 1.23787e+04 2.81267e+01 3.70117e+01 -9.09625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53526e+04 -1.53417e+04 -1.26099e+05 3.11807e+04 -9.49185e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 1.06561e-01 1.85618e-04 DD step 537999 load imb.: force 21.6% Step Time Lambda 538000 10760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97243e+03 1.22062e+04 4.76041e+01 8.55920e+01 -9.10804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48202e+04 -1.53105e+04 -1.25899e+05 3.17500e+04 -9.41493e+04 Temperature Pressure (bar) Constr. rmsd 3.03704e+02 7.17033e+01 1.99892e-04 DD step 538499 load imb.: force 18.3% Step Time Lambda 538500 10770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28594e+03 1.22277e+04 3.41288e+01 6.34494e+01 -9.14027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51567e+04 -1.53596e+04 -1.26308e+05 3.18389e+04 -9.44689e+04 Temperature Pressure (bar) Constr. rmsd 3.04555e+02 -3.25361e+00 1.94715e-04 DD step 538999 load imb.: force 26.1% Step Time Lambda 539000 10780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24518e+03 1.24793e+04 5.16079e+01 6.39868e+01 -9.12663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52716e+04 -1.54012e+04 -1.26099e+05 3.14507e+04 -9.46484e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 2.71776e+01 1.89995e-04 DD step 539499 load imb.: force 24.1% Step Time Lambda 539500 10790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14380e+03 1.22822e+04 4.67061e+01 7.48529e+01 -9.12847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47821e+04 -1.53349e+04 -1.25854e+05 3.14854e+04 -9.43688e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 3.69509e+01 1.93774e-04 DD step 539999 load imb.: force 23.1% Step Time Lambda 540000 10800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10390e+03 1.23195e+04 4.67021e+01 7.11764e+01 -9.09279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51304e+04 -1.52492e+04 -1.25766e+05 3.12766e+04 -9.44896e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -6.30793e-01 1.89368e-04 DD step 540499 load imb.: force 22.3% Step Time Lambda 540500 10810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06999e+03 1.21567e+04 2.20587e+01 4.40087e+01 -9.07020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47829e+04 -1.52318e+04 -1.25424e+05 3.11342e+04 -9.42897e+04 Temperature Pressure (bar) Constr. rmsd 2.97814e+02 -8.92801e+00 1.92085e-04 DD step 540999 load imb.: force 26.0% Step Time Lambda 541000 10820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31417e+03 1.21984e+04 4.14603e+01 6.47027e+01 -9.17163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47243e+04 -1.54092e+04 -1.26231e+05 3.13059e+04 -9.49252e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 1.18071e+02 1.91688e-04 DD step 541499 load imb.: force 24.5% Step Time Lambda 541500 10830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00454e+03 1.22936e+04 2.43794e+01 6.50498e+01 -9.15095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46157e+04 -1.53818e+04 -1.26119e+05 3.11937e+04 -9.49257e+04 Temperature Pressure (bar) Constr. rmsd 2.98383e+02 -1.60745e+01 2.01585e-04 DD step 541999 load imb.: force 26.2% Step Time Lambda 542000 10840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10603e+03 1.20967e+04 2.05490e+01 5.47945e+01 -9.11046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41867e+04 -1.52689e+04 -1.25282e+05 3.11292e+04 -9.41529e+04 Temperature Pressure (bar) Constr. rmsd 2.97766e+02 1.28739e+01 1.90021e-04 DD step 542499 load imb.: force 18.2% Step Time Lambda 542500 10850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15158e+03 1.20043e+04 3.84979e+01 5.84226e+01 -9.13897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52158e+04 -1.51454e+04 -1.26498e+05 3.19468e+04 -9.45512e+04 Temperature Pressure (bar) Constr. rmsd 3.05587e+02 5.62679e+01 1.94343e-04 DD step 542999 load imb.: force 17.2% Step Time Lambda 543000 10860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07116e+03 1.22571e+04 2.01615e+01 5.65589e+01 -9.14446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46771e+04 -1.52556e+04 -1.25972e+05 3.12424e+04 -9.47300e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 -2.35578e+00 1.89294e-04 DD step 543499 load imb.: force 17.1% Step Time Lambda 543500 10870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28916e+03 1.24308e+04 2.93352e+01 6.31060e+01 -9.12528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49864e+04 -1.53929e+04 -1.25820e+05 3.14625e+04 -9.43571e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 9.36658e-01 1.88585e-04 DD step 543999 load imb.: force 23.4% Step Time Lambda 544000 10880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11499e+03 1.21049e+04 2.94764e+01 5.28385e+01 -9.12130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49926e+04 -1.53671e+04 -1.26270e+05 3.17907e+04 -9.44798e+04 Temperature Pressure (bar) Constr. rmsd 3.04093e+02 -8.03497e+00 1.96559e-04 DD step 544499 load imb.: force 20.2% Step Time Lambda 544500 10890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99039e+03 1.20614e+04 2.64384e+01 4.74915e+01 -9.03896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43740e+04 -1.51116e+04 -1.24750e+05 3.15517e+04 -9.31979e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 -4.95593e+01 1.80289e-04 DD step 544999 load imb.: force 19.1% Step Time Lambda 545000 10900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02654e+03 1.22523e+04 3.24300e+01 8.91783e+01 -9.13752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50487e+04 -1.54121e+04 -1.26435e+05 3.09198e+04 -9.55157e+04 Temperature Pressure (bar) Constr. rmsd 2.95763e+02 4.55024e+01 2.05423e-04 DD step 545499 load imb.: force 19.8% Step Time Lambda 545500 10910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11138e+03 1.20826e+04 3.09411e+01 4.52411e+01 -9.15924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42593e+04 -1.51908e+04 -1.25772e+05 3.14819e+04 -9.42904e+04 Temperature Pressure (bar) Constr. rmsd 3.01140e+02 7.27613e+01 1.88502e-04 DD step 545999 load imb.: force 18.8% Step Time Lambda 546000 10920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22552e+03 1.23607e+04 4.66481e+01 6.01046e+01 -9.10857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53390e+04 -1.54337e+04 -1.26165e+05 3.20482e+04 -9.41172e+04 Temperature Pressure (bar) Constr. rmsd 3.06556e+02 1.37193e+01 2.07362e-04 DD step 546499 load imb.: force 20.9% Step Time Lambda 546500 10930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27622e+03 1.18848e+04 3.44530e+01 5.56259e+01 -9.08079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41645e+04 -1.51546e+04 -1.24876e+05 3.09870e+04 -9.38889e+04 Temperature Pressure (bar) Constr. rmsd 2.96405e+02 -1.30427e+01 1.91908e-04 DD step 546999 load imb.: force 20.0% Step Time Lambda 547000 10940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06541e+03 1.21702e+04 1.24571e+01 6.71543e+01 -9.17698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41742e+04 -1.51234e+04 -1.25752e+05 3.18645e+04 -9.38878e+04 Temperature Pressure (bar) Constr. rmsd 3.04799e+02 4.71725e+01 1.95277e-04 DD step 547499 load imb.: force 21.6% Step Time Lambda 547500 10950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31879e+03 1.21857e+04 3.22695e+01 7.28029e+01 -9.09483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45325e+04 -1.52759e+04 -1.25147e+05 3.16844e+04 -9.34628e+04 Temperature Pressure (bar) Constr. rmsd 3.03077e+02 3.75027e+01 1.95715e-04 DD step 547999 load imb.: force 19.9% Step Time Lambda 548000 10960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99790e+03 1.24422e+04 2.32019e+01 6.51252e+01 -9.15761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49835e+04 -1.53040e+04 -1.26335e+05 3.17729e+04 -9.45623e+04 Temperature Pressure (bar) Constr. rmsd 3.03923e+02 -3.86482e+01 1.94711e-04 DD step 548499 load imb.: force 18.4% Step Time Lambda 548500 10970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15715e+03 1.21294e+04 3.45592e+01 5.97963e+01 -9.14048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43497e+04 -1.52150e+04 -1.25588e+05 3.18564e+04 -9.37321e+04 Temperature Pressure (bar) Constr. rmsd 3.04722e+02 4.49985e+01 1.94376e-04 DD step 548999 load imb.: force 18.4% Step Time Lambda 549000 10980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13696e+03 1.19035e+04 3.87570e+01 4.92679e+01 -9.10165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45855e+04 -1.52034e+04 -1.25677e+05 3.16134e+04 -9.40634e+04 Temperature Pressure (bar) Constr. rmsd 3.02398e+02 1.93415e+01 1.86350e-04 DD step 549499 load imb.: force 19.7% Step Time Lambda 549500 10990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00246e+03 1.22271e+04 2.54965e+01 7.54503e+01 -9.11805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47686e+04 -1.52946e+04 -1.25913e+05 3.12721e+04 -9.46411e+04 Temperature Pressure (bar) Constr. rmsd 2.99133e+02 9.61055e-01 1.93093e-04 DD step 549999 load imb.: force 26.1% Step Time Lambda 550000 11000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08231e+03 1.23266e+04 2.70665e+01 5.92638e+01 -9.10566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54707e+04 -1.55048e+04 -1.26537e+05 3.12143e+04 -9.53226e+04 Temperature Pressure (bar) Constr. rmsd 2.98580e+02 2.92057e+01 1.99880e-04 DD step 550499 load imb.: force 20.7% Step Time Lambda 550500 11010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19305e+03 1.23806e+04 4.09539e+01 7.39677e+01 -9.16189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49349e+04 -1.53762e+04 -1.26241e+05 3.17922e+04 -9.44492e+04 Temperature Pressure (bar) Constr. rmsd 3.04108e+02 -2.43528e-01 2.06915e-04 DD step 550999 load imb.: force 17.5% Step Time Lambda 551000 11020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10322e+03 1.23055e+04 2.75121e+01 7.93837e+01 -9.11304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45227e+04 -1.53488e+04 -1.25486e+05 3.16329e+04 -9.38534e+04 Temperature Pressure (bar) Constr. rmsd 3.02584e+02 -5.71428e+01 2.10105e-04 DD step 551499 load imb.: force 20.5% Step Time Lambda 551500 11030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16299e+03 1.24399e+04 2.85470e+01 6.81990e+01 -9.11378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45828e+04 -1.52079e+04 -1.25229e+05 3.15092e+04 -9.37195e+04 Temperature Pressure (bar) Constr. rmsd 3.01401e+02 -6.24745e+01 1.89097e-04 DD step 551999 load imb.: force 23.2% Step Time Lambda 552000 11040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00201e+03 1.22413e+04 2.78884e+01 6.25542e+01 -9.11847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50404e+04 -1.53435e+04 -1.26235e+05 3.12135e+04 -9.50214e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 -6.47347e+00 1.93565e-04 DD step 552499 load imb.: force 18.3% Step Time Lambda 552500 11050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88583e+03 1.21725e+04 2.48383e+01 6.68660e+01 -9.17179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50531e+04 -1.52904e+04 -1.26911e+05 3.10806e+04 -9.58308e+04 Temperature Pressure (bar) Constr. rmsd 2.97301e+02 3.21605e+01 1.91541e-04 DD step 552999 load imb.: force 19.3% Step Time Lambda 553000 11060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14935e+03 1.23178e+04 4.20997e+01 5.26510e+01 -9.12049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48396e+04 -1.52993e+04 -1.25782e+05 3.12877e+04 -9.44942e+04 Temperature Pressure (bar) Constr. rmsd 2.99282e+02 -9.73316e+00 2.00337e-04 DD step 553499 load imb.: force 18.2% Step Time Lambda 553500 11070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09524e+03 1.22839e+04 2.61189e+01 5.60358e+01 -9.11434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48713e+04 -1.53711e+04 -1.25925e+05 3.14052e+04 -9.45193e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 -8.31142e+01 2.01570e-04 DD step 553999 load imb.: force 23.2% Step Time Lambda 554000 11080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09285e+03 1.24617e+04 4.11811e+01 6.74842e+01 -9.13966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44897e+04 -1.52639e+04 -1.25487e+05 3.15480e+04 -9.39391e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 2.91257e+01 1.98574e-04 DD step 554499 load imb.: force 24.6% Step Time Lambda 554500 11090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09514e+03 1.24048e+04 4.58969e+01 7.79741e+01 -9.09863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51953e+04 -1.53757e+04 -1.25934e+05 3.13528e+04 -9.45808e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 -1.08293e+02 1.84711e-04 DD step 554999 load imb.: force 22.4% Step Time Lambda 555000 11100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01244e+03 1.23175e+04 4.06870e+01 7.00695e+01 -9.14335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47166e+04 -1.53559e+04 -1.26065e+05 3.15050e+04 -9.45603e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 5.23101e+01 1.99955e-04 DD step 555499 load imb.: force 20.7% Step Time Lambda 555500 11110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07772e+03 1.22895e+04 2.95044e+01 6.46995e+01 -9.09206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50545e+04 -1.52840e+04 -1.25798e+05 3.17837e+04 -9.40140e+04 Temperature Pressure (bar) Constr. rmsd 3.04026e+02 -3.93586e+01 2.12903e-04 DD step 555999 load imb.: force 19.0% Step Time Lambda 556000 11120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98174e+03 1.24744e+04 1.79470e+01 6.40923e+01 -9.09486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57924e+04 -1.54875e+04 -1.26690e+05 3.16756e+04 -9.50146e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 -5.50126e+01 1.97459e-04 DD step 556499 load imb.: force 18.8% Step Time Lambda 556500 11130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04088e+03 1.23676e+04 5.99050e+01 5.49851e+01 -9.14694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46621e+04 -1.52713e+04 -1.25879e+05 3.09700e+04 -9.49094e+04 Temperature Pressure (bar) Constr. rmsd 2.96243e+02 -3.13774e+01 1.92984e-04 DD step 556999 load imb.: force 16.7% Step Time Lambda 557000 11140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13309e+03 1.21927e+04 2.01905e+01 6.52428e+01 -9.20985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42962e+04 -1.54089e+04 -1.26392e+05 3.13697e+04 -9.50226e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 -4.78401e+01 2.01585e-04 DD step 557499 load imb.: force 20.8% Step Time Lambda 557500 11150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07146e+03 1.20314e+04 3.24617e+01 7.48391e+01 -9.13532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44810e+04 -1.53076e+04 -1.25932e+05 3.16836e+04 -9.42480e+04 Temperature Pressure (bar) Constr. rmsd 3.03069e+02 -7.72938e+01 1.94005e-04 DD step 557999 load imb.: force 19.9% Step Time Lambda 558000 11160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94837e+03 1.23307e+04 2.79454e+01 5.43494e+01 -9.12057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51634e+04 -1.53143e+04 -1.26322e+05 3.10660e+04 -9.52561e+04 Temperature Pressure (bar) Constr. rmsd 2.97162e+02 5.09230e+01 2.21538e-04 DD step 558499 load imb.: force 20.4% Step Time Lambda 558500 11170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97980e+03 1.24063e+04 3.38364e+01 6.45289e+01 -9.08832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48520e+04 -1.54215e+04 -1.25672e+05 3.14575e+04 -9.42147e+04 Temperature Pressure (bar) Constr. rmsd 3.00906e+02 -5.00868e+01 2.04537e-04 DD step 558999 load imb.: force 18.5% Step Time Lambda 559000 11180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01816e+03 1.22288e+04 3.89422e+01 6.14289e+01 -9.07439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50604e+04 -1.52698e+04 -1.25727e+05 3.09833e+04 -9.47435e+04 Temperature Pressure (bar) Constr. rmsd 2.96370e+02 4.15394e+01 1.92340e-04 DD step 559499 load imb.: force 18.5% Step Time Lambda 559500 11190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92252e+03 1.22569e+04 4.48932e+01 7.71665e+01 -9.09624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47831e+04 -1.52607e+04 -1.25705e+05 3.13511e+04 -9.43537e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 7.44071e+00 1.96114e-04 DD step 559999 load imb.: force 19.9% Step Time Lambda 560000 11200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22672e+03 1.24203e+04 5.68724e+01 7.77985e+01 -9.11377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50686e+04 -1.54495e+04 -1.25874e+05 3.12428e+04 -9.46312e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 3.41020e+00 1.92789e-04 DD step 560499 load imb.: force 20.6% Step Time Lambda 560500 11210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26594e+03 1.22718e+04 2.62351e+01 5.39832e+01 -9.12387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51892e+04 -1.53983e+04 -1.26208e+05 3.15054e+04 -9.47029e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 7.85056e+01 2.03227e-04 DD step 560999 load imb.: force 24.6% Step Time Lambda 561000 11220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09705e+03 1.22012e+04 3.07097e+01 4.63231e+01 -9.10238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48862e+04 -1.52882e+04 -1.25823e+05 3.11711e+04 -9.46519e+04 Temperature Pressure (bar) Constr. rmsd 2.98167e+02 3.18789e+01 1.93585e-04 DD step 561499 load imb.: force 20.0% Step Time Lambda 561500 11230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01700e+03 1.22412e+04 3.86976e+01 6.67581e+01 -9.11235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49316e+04 -1.53296e+04 -1.26021e+05 3.09486e+04 -9.50724e+04 Temperature Pressure (bar) Constr. rmsd 2.96038e+02 -3.47521e+01 1.86014e-04 DD step 561999 load imb.: force 20.8% Step Time Lambda 562000 11240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24436e+03 1.22857e+04 4.25667e+01 4.94400e+01 -9.13878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54237e+04 -1.55605e+04 -1.26750e+05 3.19148e+04 -9.48351e+04 Temperature Pressure (bar) Constr. rmsd 3.05281e+02 -1.10515e+01 1.91028e-04 DD step 562499 load imb.: force 20.7% Step Time Lambda 562500 11250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81660e+03 1.20273e+04 3.12987e+01 6.34117e+01 -9.12918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47414e+04 -1.50994e+04 -1.26194e+05 3.13712e+04 -9.48227e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 -3.21634e+01 1.93902e-04 DD step 562999 load imb.: force 17.2% Step Time Lambda 563000 11260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26857e+03 1.23412e+04 2.65367e+01 5.04309e+01 -9.11370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50811e+04 -1.53297e+04 -1.25861e+05 3.17041e+04 -9.41570e+04 Temperature Pressure (bar) Constr. rmsd 3.03265e+02 1.19561e+02 2.05908e-04 DD step 563499 load imb.: force 19.1% Step Time Lambda 563500 11270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09754e+03 1.22253e+04 3.26137e+01 4.23449e+01 -9.16090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46036e+04 -1.52067e+04 -1.26022e+05 3.16234e+04 -9.43981e+04 Temperature Pressure (bar) Constr. rmsd 3.02493e+02 4.18032e+01 1.75672e-04 DD step 563999 load imb.: force 18.2% Step Time Lambda 564000 11280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04465e+03 1.21406e+04 3.19011e+01 5.84293e+01 -9.12035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44319e+04 -1.51302e+04 -1.25490e+05 3.13384e+04 -9.41516e+04 Temperature Pressure (bar) Constr. rmsd 2.99767e+02 -4.64288e+01 2.01396e-04 DD step 564499 load imb.: force 20.4% Step Time Lambda 564500 11290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24514e+03 1.23519e+04 4.18120e+01 4.10249e+01 -9.12840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49685e+04 -1.53308e+04 -1.25903e+05 3.09768e+04 -9.49266e+04 Temperature Pressure (bar) Constr. rmsd 2.96309e+02 1.43290e+01 1.91138e-04 DD step 564999 load imb.: force 18.5% Step Time Lambda 565000 11300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13439e+03 1.22673e+04 4.18454e+01 6.06691e+01 -9.10276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44574e+04 -1.52660e+04 -1.25247e+05 3.13031e+04 -9.39436e+04 Temperature Pressure (bar) Constr. rmsd 2.99430e+02 -3.12000e+01 1.93389e-04 DD step 565499 load imb.: force 16.4% Step Time Lambda 565500 11310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99334e+03 1.19746e+04 3.56122e+01 6.08038e+01 -9.16366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37291e+04 -1.49775e+04 -1.25279e+05 3.10420e+04 -9.42367e+04 Temperature Pressure (bar) Constr. rmsd 2.96932e+02 -3.53633e+01 2.00801e-04 DD step 565999 load imb.: force 18.0% Step Time Lambda 566000 11320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24494e+03 1.23263e+04 3.94754e+01 8.55061e+01 -9.15596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51411e+04 -1.52714e+04 -1.26276e+05 3.11172e+04 -9.51587e+04 Temperature Pressure (bar) Constr. rmsd 2.97651e+02 -4.71938e+01 1.92411e-04 DD step 566499 load imb.: force 20.9% Step Time Lambda 566500 11330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12743e+03 1.21533e+04 2.94657e+01 1.06890e+02 -9.11111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47879e+04 -1.52477e+04 -1.25730e+05 3.14763e+04 -9.42533e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 -8.01859e+01 1.89451e-04 DD step 566999 load imb.: force 21.7% Step Time Lambda 567000 11340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93063e+03 1.22372e+04 2.07865e+01 5.29258e+01 -9.09411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51117e+04 -1.53220e+04 -1.26133e+05 3.17663e+04 -9.43669e+04 Temperature Pressure (bar) Constr. rmsd 3.03860e+02 -2.13010e+01 1.92994e-04 DD step 567499 load imb.: force 22.7% Step Time Lambda 567500 11350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00569e+03 1.24530e+04 3.23322e+01 4.79841e+01 -9.13200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53980e+04 -1.53896e+04 -1.26569e+05 3.09096e+04 -9.56590e+04 Temperature Pressure (bar) Constr. rmsd 2.95666e+02 -2.97313e+01 1.85041e-04 DD step 567999 load imb.: force 16.0% Step Time Lambda 568000 11360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00390e+03 1.21221e+04 2.52161e+01 6.41728e+01 -9.08762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44839e+04 -1.51885e+04 -1.25333e+05 3.14324e+04 -9.39008e+04 Temperature Pressure (bar) Constr. rmsd 3.00666e+02 -5.76929e+01 1.91836e-04 DD step 568499 load imb.: force 19.0% Step Time Lambda 568500 11370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01948e+03 1.22680e+04 3.66571e+01 5.87840e+01 -9.12464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45823e+04 -1.52745e+04 -1.25720e+05 3.12570e+04 -9.44633e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 -1.33790e+01 1.94381e-04 DD step 568999 load imb.: force 18.3% Step Time Lambda 569000 11380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07764e+03 1.23328e+04 4.47233e+01 5.85682e+01 -9.16646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42088e+04 -1.51889e+04 -1.25549e+05 3.11073e+04 -9.44414e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 -5.70748e+01 1.88897e-04 DD step 569499 load imb.: force 20.6% Step Time Lambda 569500 11390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00332e+03 1.23206e+04 3.97029e+01 5.37103e+01 -9.07332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50691e+04 -1.52620e+04 -1.25647e+05 3.14893e+04 -9.41576e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 1.95377e+01 2.06297e-04 DD step 569999 load imb.: force 18.0% Step Time Lambda 570000 11400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92840e+03 1.23048e+04 2.87146e+01 6.08522e+01 -9.07979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47810e+04 -1.53191e+04 -1.25575e+05 3.15561e+04 -9.40192e+04 Temperature Pressure (bar) Constr. rmsd 3.01850e+02 3.74277e+00 1.93272e-04 DD step 570499 load imb.: force 22.0% Step Time Lambda 570500 11410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86973e+03 1.22595e+04 2.84757e+01 8.49816e+01 -9.13816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47605e+04 -1.50028e+04 -1.25902e+05 3.13103e+04 -9.45920e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 3.93944e+01 1.91106e-04 DD step 570999 load imb.: force 23.2% Step Time Lambda 571000 11420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88058e+03 1.24337e+04 3.77673e+01 6.82365e+01 -9.16985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53177e+04 -1.51560e+04 -1.26752e+05 3.11532e+04 -9.55986e+04 Temperature Pressure (bar) Constr. rmsd 2.97996e+02 2.23509e+01 1.87252e-04 DD step 571499 load imb.: force 21.3% Step Time Lambda 571500 11430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00786e+03 1.22821e+04 3.13773e+01 6.32390e+01 -9.06266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44363e+04 -1.52403e+04 -1.24919e+05 3.15576e+04 -9.33609e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 3.25569e+01 1.95658e-04 DD step 571999 load imb.: force 18.4% Step Time Lambda 572000 11440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23197e+03 1.22497e+04 3.51586e+01 6.56073e+01 -9.10749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50596e+04 -1.53591e+04 -1.25911e+05 3.16677e+04 -9.42435e+04 Temperature Pressure (bar) Constr. rmsd 3.02917e+02 3.55358e+01 2.03928e-04 DD step 572499 load imb.: force 24.4% Step Time Lambda 572500 11450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98497e+03 1.23404e+04 2.83012e+01 5.15000e+01 -9.07807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50672e+04 -1.52748e+04 -1.25718e+05 3.15734e+04 -9.41441e+04 Temperature Pressure (bar) Constr. rmsd 3.02015e+02 5.02409e+01 2.01507e-04 DD step 572999 load imb.: force 22.3% Step Time Lambda 573000 11460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32075e+03 1.25440e+04 2.78082e+01 7.78374e+01 -9.07424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56870e+04 -1.54791e+04 -1.25938e+05 3.19763e+04 -9.39618e+04 Temperature Pressure (bar) Constr. rmsd 3.05869e+02 -4.58470e+01 2.07410e-04 DD step 573499 load imb.: force 18.9% Step Time Lambda 573500 11470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94595e+03 1.22633e+04 4.14437e+01 6.72060e+01 -9.08033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44601e+04 -1.51206e+04 -1.25066e+05 3.13110e+04 -9.37552e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 1.20320e+01 1.96167e-04 DD step 573999 load imb.: force 19.6% Step Time Lambda 574000 11480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13910e+03 1.21755e+04 4.44287e+01 6.48068e+01 -9.07938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49203e+04 -1.52768e+04 -1.25567e+05 3.18411e+04 -9.37260e+04 Temperature Pressure (bar) Constr. rmsd 3.04575e+02 4.25101e+01 2.00318e-04 DD step 574499 load imb.: force 20.0% Step Time Lambda 574500 11490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14021e+03 1.22395e+04 4.05016e+01 4.51359e+01 -9.13279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50228e+04 -1.52926e+04 -1.26178e+05 3.14925e+04 -9.46855e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 3.46693e+01 2.02333e-04 DD step 574999 load imb.: force 20.3% Step Time Lambda 575000 11500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09160e+03 1.23031e+04 3.29674e+01 5.44194e+01 -9.13550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48435e+04 -1.52577e+04 -1.25974e+05 3.14947e+04 -9.44794e+04 Temperature Pressure (bar) Constr. rmsd 3.01262e+02 2.52269e+01 1.89174e-04 DD step 575499 load imb.: force 20.0% Step Time Lambda 575500 11510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83625e+03 1.21655e+04 2.37317e+01 7.40045e+01 -9.06844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53097e+04 -1.52077e+04 -1.26102e+05 3.19863e+04 -9.41160e+04 Temperature Pressure (bar) Constr. rmsd 3.05965e+02 -2.55593e+01 1.96837e-04 DD step 575999 load imb.: force 18.1% Step Time Lambda 576000 11520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00350e+03 1.21856e+04 3.61441e+01 4.26304e+01 -9.12328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48816e+04 -1.52951e+04 -1.26142e+05 3.15214e+04 -9.46202e+04 Temperature Pressure (bar) Constr. rmsd 3.01517e+02 6.10939e+00 1.93898e-04 DD step 576499 load imb.: force 20.5% Step Time Lambda 576500 11530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98535e+03 1.23018e+04 3.73514e+01 5.67162e+01 -9.13635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44957e+04 -1.52804e+04 -1.25758e+05 3.14949e+04 -9.42636e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 -2.44577e+01 1.97229e-04 DD step 576999 load imb.: force 19.0% Step Time Lambda 577000 11540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15106e+03 1.24645e+04 3.15438e+01 6.21973e+01 -9.13146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51356e+04 -1.53529e+04 -1.26094e+05 3.13405e+04 -9.47533e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 1.13712e+01 1.93405e-04 DD step 577499 load imb.: force 22.5% Step Time Lambda 577500 11550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32968e+03 1.20934e+04 2.29051e+01 7.92847e+01 -9.10947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50264e+04 -1.53043e+04 -1.25900e+05 3.14107e+04 -9.44894e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 -3.00498e+00 2.03182e-04 DD step 577999 load imb.: force 20.5% Step Time Lambda 578000 11560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18323e+03 1.24266e+04 2.41172e+01 6.41641e+01 -9.08283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50406e+04 -1.54213e+04 -1.25592e+05 3.17657e+04 -9.38264e+04 Temperature Pressure (bar) Constr. rmsd 3.03855e+02 -7.32877e+00 2.12249e-04 DD step 578499 load imb.: force 21.0% Step Time Lambda 578500 11570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28735e+03 1.22041e+04 4.61396e+01 4.16844e+01 -9.06387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44969e+04 -1.54032e+04 -1.24959e+05 3.11066e+04 -9.38529e+04 Temperature Pressure (bar) Constr. rmsd 2.97550e+02 -1.44936e+01 1.92774e-04 DD step 578999 load imb.: force 20.5% Step Time Lambda 579000 11580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11324e+03 1.22679e+04 2.15395e+01 5.80550e+01 -9.09232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51007e+04 -1.52868e+04 -1.25850e+05 3.10975e+04 -9.47524e+04 Temperature Pressure (bar) Constr. rmsd 2.97463e+02 -5.90590e+00 2.03601e-04 DD step 579499 load imb.: force 19.5% Step Time Lambda 579500 11590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05387e+03 1.22532e+04 4.69157e+01 6.44987e+01 -9.11211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50119e+04 -1.52315e+04 -1.25946e+05 3.14740e+04 -9.44719e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 -4.66693e+01 1.85780e-04 DD step 579999 load imb.: force 21.6% Step Time Lambda 580000 11600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24312e+03 1.21784e+04 1.94911e+01 4.58511e+01 -9.12146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42948e+04 -1.52178e+04 -1.25240e+05 3.13688e+04 -9.38715e+04 Temperature Pressure (bar) Constr. rmsd 3.00058e+02 2.52734e+01 1.92496e-04 DD step 580499 load imb.: force 28.4% Step Time Lambda 580500 11610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91256e+03 1.22760e+04 4.13316e+01 6.16656e+01 -9.06311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50866e+04 -1.53120e+04 -1.25738e+05 3.12766e+04 -9.44616e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -3.20458e+01 2.00699e-04 DD step 580999 load imb.: force 17.1% Step Time Lambda 581000 11620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09361e+03 1.23282e+04 4.13219e+01 5.69235e+01 -9.05993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47184e+04 -1.53561e+04 -1.25154e+05 3.09739e+04 -9.41800e+04 Temperature Pressure (bar) Constr. rmsd 2.96281e+02 -2.51362e+01 2.00513e-04 DD step 581499 load imb.: force 18.3% Step Time Lambda 581500 11630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05616e+03 1.21415e+04 2.80660e+01 5.28266e+01 -9.10349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44830e+04 -1.53184e+04 -1.25558e+05 3.10034e+04 -9.45543e+04 Temperature Pressure (bar) Constr. rmsd 2.96563e+02 -4.70313e+01 1.92329e-04 DD step 581999 load imb.: force 20.4% Step Time Lambda 582000 11640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84261e+03 1.20658e+04 2.60786e+01 5.23528e+01 -9.09720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43761e+04 -1.51414e+04 -1.25503e+05 3.08690e+04 -9.46337e+04 Temperature Pressure (bar) Constr. rmsd 2.95277e+02 2.78909e+01 1.83271e-04 DD step 582499 load imb.: force 18.2% Step Time Lambda 582500 11650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94480e+03 1.22246e+04 3.11686e+01 8.21326e+01 -9.09802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55105e+04 -1.53234e+04 -1.26531e+05 3.09285e+04 -9.56029e+04 Temperature Pressure (bar) Constr. rmsd 2.95846e+02 -2.90889e+01 1.84791e-04 DD step 582999 load imb.: force 21.5% Step Time Lambda 583000 11660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89916e+03 1.20973e+04 4.24917e+01 4.45678e+01 -9.05469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46048e+04 -1.51516e+04 -1.25220e+05 3.16685e+04 -9.35514e+04 Temperature Pressure (bar) Constr. rmsd 3.02924e+02 7.73215e+01 2.01548e-04 DD step 583499 load imb.: force 20.0% Step Time Lambda 583500 11670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17531e+03 1.21696e+04 3.43364e+01 6.86348e+01 -9.10552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48552e+04 -1.52331e+04 -1.25696e+05 3.10847e+04 -9.46109e+04 Temperature Pressure (bar) Constr. rmsd 2.97340e+02 3.03539e+01 1.99677e-04 DD step 583999 load imb.: force 19.6% Step Time Lambda 584000 11680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25408e+03 1.20824e+04 1.89347e+01 6.86275e+01 -9.15022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45731e+04 -1.52289e+04 -1.25880e+05 3.10424e+04 -9.48378e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 9.14967e+01 1.99505e-04 DD step 584499 load imb.: force 21.7% Step Time Lambda 584500 11690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95235e+03 1.20928e+04 3.62254e+01 7.39179e+01 -9.10287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47550e+04 -1.51483e+04 -1.25777e+05 3.17797e+04 -9.39970e+04 Temperature Pressure (bar) Constr. rmsd 3.03988e+02 -3.62189e+01 2.05750e-04 DD step 584999 load imb.: force 18.6% Step Time Lambda 585000 11700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25160e+03 1.23254e+04 3.07877e+01 6.41324e+01 -9.11003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49504e+04 -1.53270e+04 -1.25706e+05 3.16583e+04 -9.40474e+04 Temperature Pressure (bar) Constr. rmsd 3.02827e+02 -1.18402e+02 2.21490e-04 DD step 585499 load imb.: force 20.7% Step Time Lambda 585500 11710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01753e+03 1.22657e+04 4.35143e+01 7.88993e+01 -9.12494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48611e+04 -1.53225e+04 -1.26027e+05 3.13966e+04 -9.46307e+04 Temperature Pressure (bar) Constr. rmsd 3.00324e+02 -1.81020e+01 1.95492e-04 DD step 585999 load imb.: force 17.2% Step Time Lambda 586000 11720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90349e+03 1.20953e+04 2.88083e+01 6.92971e+01 -9.12318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44448e+04 -1.51448e+04 -1.25725e+05 3.13516e+04 -9.43729e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 -9.23022e+00 1.88794e-04 DD step 586499 load imb.: force 21.0% Step Time Lambda 586500 11730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23334e+03 1.24685e+04 2.53104e+01 7.07974e+01 -9.13789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48181e+04 -1.54752e+04 -1.25874e+05 3.14245e+04 -9.44497e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 -1.67479e+01 1.95824e-04 DD step 586999 load imb.: force 20.2% Step Time Lambda 587000 11740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08069e+03 1.21493e+04 3.95620e+01 5.16981e+01 -9.17913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44029e+04 -1.50056e+04 -1.25878e+05 3.13331e+04 -9.45454e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 -4.13008e+01 1.95529e-04 DD step 587499 load imb.: force 20.7% Step Time Lambda 587500 11750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09319e+03 1.23323e+04 3.51734e+01 5.11618e+01 -9.13553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50473e+04 -1.52130e+04 -1.26104e+05 3.15160e+04 -9.45877e+04 Temperature Pressure (bar) Constr. rmsd 3.01466e+02 1.84011e+01 2.12878e-04 DD step 587999 load imb.: force 22.8% Step Time Lambda 588000 11760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19743e+03 1.24349e+04 2.65142e+01 7.64370e+01 -9.11558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51199e+04 -1.54309e+04 -1.25971e+05 3.10422e+04 -9.49291e+04 Temperature Pressure (bar) Constr. rmsd 2.96934e+02 1.37042e+01 1.87838e-04 DD step 588499 load imb.: force 19.3% Step Time Lambda 588500 11770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01757e+03 1.23805e+04 2.70620e+01 6.83230e+01 -9.11048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48062e+04 -1.52784e+04 -1.25696e+05 3.12449e+04 -9.44510e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 -2.76053e+01 1.85709e-04 DD step 588999 load imb.: force 19.0% Step Time Lambda 589000 11780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01325e+03 1.24233e+04 3.31510e+01 4.70358e+01 -9.08901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56927e+04 -1.53929e+04 -1.26459e+05 3.17661e+04 -9.46929e+04 Temperature Pressure (bar) Constr. rmsd 3.03858e+02 3.28893e+01 1.92639e-04 DD step 589499 load imb.: force 19.8% Step Time Lambda 589500 11790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03903e+03 1.25117e+04 2.06570e+01 5.29551e+01 -9.10695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49582e+04 -1.53893e+04 -1.25793e+05 3.13854e+04 -9.44072e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 -1.41146e+01 2.08953e-04 DD step 589999 load imb.: force 21.4% Step Time Lambda 590000 11800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23075e+03 1.23536e+04 3.75750e+01 6.12117e+01 -9.14810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50516e+04 -1.52988e+04 -1.26148e+05 3.12169e+04 -9.49314e+04 Temperature Pressure (bar) Constr. rmsd 2.98605e+02 3.00734e+01 1.98941e-04 DD step 590499 load imb.: force 20.3% Step Time Lambda 590500 11810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00405e+03 1.21475e+04 3.04471e+01 3.63498e+01 -9.09472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44374e+04 -1.52175e+04 -1.25384e+05 3.17478e+04 -9.36360e+04 Temperature Pressure (bar) Constr. rmsd 3.03683e+02 1.06681e+01 1.95778e-04 DD step 590999 load imb.: force 22.3% Step Time Lambda 591000 11820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08582e+03 1.20403e+04 2.60307e+01 5.50838e+01 -9.12199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44999e+04 -1.52091e+04 -1.25722e+05 3.15362e+04 -9.41854e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 -9.80716e+01 1.91421e-04 DD step 591499 load imb.: force 19.5% Step Time Lambda 591500 11830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00223e+03 1.20170e+04 3.98117e+01 5.53355e+01 -9.09366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48884e+04 -1.52180e+04 -1.25929e+05 3.12667e+04 -9.46620e+04 Temperature Pressure (bar) Constr. rmsd 2.99081e+02 5.25657e+01 1.94406e-04 DD step 591999 load imb.: force 18.1% Step Time Lambda 592000 11840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22753e+03 1.22094e+04 3.75020e+01 5.49842e+01 -9.08172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48634e+04 -1.53186e+04 -1.25470e+05 3.14715e+04 -9.39983e+04 Temperature Pressure (bar) Constr. rmsd 3.01040e+02 6.33552e+01 1.86813e-04 DD step 592499 load imb.: force 19.6% Step Time Lambda 592500 11850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04418e+03 1.22342e+04 3.14290e+01 6.23307e+01 -9.10316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44648e+04 -1.52768e+04 -1.25401e+05 3.11825e+04 -9.42187e+04 Temperature Pressure (bar) Constr. rmsd 2.98276e+02 -1.15494e+02 1.97561e-04 DD step 592999 load imb.: force 18.1% Step Time Lambda 593000 11860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91526e+03 1.23088e+04 2.88785e+01 4.99369e+01 -9.10352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51427e+04 -1.52942e+04 -1.26169e+05 3.10666e+04 -9.51026e+04 Temperature Pressure (bar) Constr. rmsd 2.97167e+02 -2.24709e+01 2.01465e-04 DD step 593499 load imb.: force 16.7% Step Time Lambda 593500 11870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07749e+03 1.22947e+04 2.22286e+01 6.08031e+01 -9.07949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50376e+04 -1.53257e+04 -1.25703e+05 3.16781e+04 -9.40249e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 8.38290e+01 2.09762e-04 DD step 593999 load imb.: force 19.8% Step Time Lambda 594000 11880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14646e+03 1.21092e+04 5.15767e+01 5.00177e+01 -9.09887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48494e+04 -1.53370e+04 -1.25818e+05 3.22522e+04 -9.35656e+04 Temperature Pressure (bar) Constr. rmsd 3.08508e+02 7.22218e+01 2.03264e-04 DD step 594499 load imb.: force 21.2% Step Time Lambda 594500 11890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12772e+03 1.22461e+04 4.34173e+01 5.67350e+01 -9.11451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50615e+04 -1.54013e+04 -1.26134e+05 3.17157e+04 -9.44182e+04 Temperature Pressure (bar) Constr. rmsd 3.03376e+02 5.03076e+01 2.06320e-04 DD step 594999 load imb.: force 18.6% Step Time Lambda 595000 11900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18636e+03 1.21767e+04 3.21483e+01 5.78766e+01 -9.10956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50212e+04 -1.53300e+04 -1.25994e+05 3.11798e+04 -9.48140e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 1.40099e+01 1.94862e-04 DD step 595499 load imb.: force 18.6% Step Time Lambda 595500 11910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10222e+03 1.23437e+04 2.96943e+01 4.62179e+01 -9.06971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50915e+04 -1.52924e+04 -1.25559e+05 3.13653e+04 -9.41939e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 7.02285e+00 2.03716e-04 DD step 595999 load imb.: force 20.3% Step Time Lambda 596000 11920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03992e+03 1.22106e+04 1.49463e+01 6.15680e+01 -9.08968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46478e+04 -1.52764e+04 -1.25494e+05 3.08959e+04 -9.45981e+04 Temperature Pressure (bar) Constr. rmsd 2.95534e+02 6.77072e+01 2.02330e-04 DD step 596499 load imb.: force 18.2% Step Time Lambda 596500 11930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32359e+03 1.22611e+04 4.49768e+01 6.06494e+01 -9.10814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45819e+04 -1.52834e+04 -1.25256e+05 3.09310e+04 -9.43254e+04 Temperature Pressure (bar) Constr. rmsd 2.95870e+02 -5.85436e+01 1.88404e-04 DD step 596999 load imb.: force 19.8% Step Time Lambda 597000 11940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93939e+03 1.21565e+04 3.50642e+01 3.99744e+01 -9.06475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54698e+04 -1.53423e+04 -1.26289e+05 3.08396e+04 -9.54492e+04 Temperature Pressure (bar) Constr. rmsd 2.94995e+02 9.77944e+01 2.02258e-04 DD step 597499 load imb.: force 23.0% Step Time Lambda 597500 11950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95582e+03 1.23515e+04 2.99622e+01 5.19182e+01 -9.11408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50991e+04 -1.52934e+04 -1.26144e+05 3.16198e+04 -9.45244e+04 Temperature Pressure (bar) Constr. rmsd 3.02459e+02 1.19047e+01 2.04413e-04 DD step 597999 load imb.: force 18.5% Step Time Lambda 598000 11960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05557e+03 1.21266e+04 2.67745e+01 5.27122e+01 -9.05243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46770e+04 -1.52759e+04 -1.25215e+05 3.13490e+04 -9.38665e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 1.37043e+02 2.06301e-04 DD step 598499 load imb.: force 19.9% Step Time Lambda 598500 11970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17052e+03 1.25406e+04 3.72790e+01 6.06946e+01 -9.11856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55938e+04 -1.53252e+04 -1.26295e+05 3.12431e+04 -9.50523e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 -4.92086e+01 1.92615e-04 DD step 598999 load imb.: force 17.6% Step Time Lambda 599000 11980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15763e+03 1.21155e+04 4.82390e+01 7.33180e+01 -9.10522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50543e+04 -1.53537e+04 -1.26066e+05 3.11631e+04 -9.49025e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 9.86393e+01 2.00745e-04 DD step 599499 load imb.: force 20.9% Step Time Lambda 599500 11990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29148e+03 1.20917e+04 4.90970e+01 6.22374e+01 -9.11168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47148e+04 -1.54377e+04 -1.25775e+05 3.11139e+04 -9.46609e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 -6.80653e+01 1.90327e-04 DD step 599999 load imb.: force 21.3% Step Time Lambda 600000 12000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21809e+03 1.23822e+04 4.23173e+01 5.98668e+01 -9.11790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51708e+04 -1.55257e+04 -1.26173e+05 3.10693e+04 -9.51038e+04 Temperature Pressure (bar) Constr. rmsd 2.97193e+02 -4.34042e+00 1.93880e-04 DD step 600499 load imb.: force 18.5% Step Time Lambda 600500 12010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32152e+03 1.21325e+04 2.39353e+01 4.43611e+01 -9.07228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48367e+04 -1.53785e+04 -1.25416e+05 3.10744e+04 -9.43413e+04 Temperature Pressure (bar) Constr. rmsd 2.97242e+02 3.65302e+01 2.01691e-04 DD step 600999 load imb.: force 19.0% Step Time Lambda 601000 12020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95782e+03 1.22711e+04 3.04078e+01 8.55062e+01 -9.07864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47617e+04 -1.52285e+04 -1.25432e+05 3.19232e+04 -9.35085e+04 Temperature Pressure (bar) Constr. rmsd 3.05361e+02 -7.39711e+01 1.86582e-04 DD step 601499 load imb.: force 20.3% Step Time Lambda 601500 12030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11391e+03 1.23901e+04 3.40973e+01 6.56069e+01 -9.08798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43454e+04 -1.52627e+04 -1.24884e+05 3.10215e+04 -9.38628e+04 Temperature Pressure (bar) Constr. rmsd 2.96735e+02 6.30543e+01 1.93316e-04 DD step 601999 load imb.: force 18.4% Step Time Lambda 602000 12040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20465e+03 1.21034e+04 3.23762e+01 7.97151e+01 -9.16835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39972e+04 -1.52908e+04 -1.25551e+05 3.14105e+04 -9.41408e+04 Temperature Pressure (bar) Constr. rmsd 3.00457e+02 1.39074e+01 1.93152e-04 DD step 602499 load imb.: force 18.9% Step Time Lambda 602500 12050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97098e+03 1.22575e+04 4.19368e+01 7.88395e+01 -9.10328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45681e+04 -1.52471e+04 -1.25499e+05 3.12862e+04 -9.42125e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 -6.65661e+01 2.00002e-04 DD step 602999 load imb.: force 17.9% Step Time Lambda 603000 12060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07873e+03 1.23074e+04 2.85779e+01 4.96697e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50988e+04 -1.53995e+04 -1.26150e+05 3.17544e+04 -9.43957e+04 Temperature Pressure (bar) Constr. rmsd 3.03747e+02 -5.56597e+01 2.00771e-04 DD step 603499 load imb.: force 22.0% Step Time Lambda 603500 12070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98316e+03 1.22177e+04 3.27222e+01 7.16372e+01 -9.11107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46756e+04 -1.52607e+04 -1.25742e+05 3.16292e+04 -9.41126e+04 Temperature Pressure (bar) Constr. rmsd 3.02548e+02 -2.13249e+01 1.98338e-04 DD step 603999 load imb.: force 18.1% Step Time Lambda 604000 12080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98561e+03 1.21812e+04 4.02363e+01 4.92075e+01 -9.16327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41835e+04 -1.50998e+04 -1.25660e+05 3.12995e+04 -9.43602e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 8.56788e+00 1.96761e-04 DD step 604499 load imb.: force 20.6% Step Time Lambda 604500 12090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02736e+03 1.24196e+04 3.96096e+01 8.02701e+01 -9.05642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52163e+04 -1.53776e+04 -1.25591e+05 3.12160e+04 -9.43753e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 2.92290e+01 1.98302e-04 DD step 604999 load imb.: force 19.0% Step Time Lambda 605000 12100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10746e+03 1.23187e+04 2.12687e+01 6.31391e+01 -9.12278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47947e+04 -1.52401e+04 -1.25752e+05 3.12391e+04 -9.45130e+04 Temperature Pressure (bar) Constr. rmsd 2.98817e+02 2.03878e+01 1.95988e-04 DD step 605499 load imb.: force 19.6% Step Time Lambda 605500 12110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16440e+03 1.19000e+04 2.68448e+01 7.16010e+01 -9.16103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42757e+04 -1.50743e+04 -1.25797e+05 3.09748e+04 -9.48226e+04 Temperature Pressure (bar) Constr. rmsd 2.96289e+02 -1.06311e+02 1.91106e-04 DD step 605999 load imb.: force 19.6% Step Time Lambda 606000 12120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03382e+03 1.21155e+04 2.91597e+01 5.63402e+01 -9.13844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48626e+04 -1.51836e+04 -1.26196e+05 3.08253e+04 -9.53705e+04 Temperature Pressure (bar) Constr. rmsd 2.94859e+02 1.27972e+01 1.90700e-04 DD step 606499 load imb.: force 19.3% Step Time Lambda 606500 12130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19368e+03 1.22928e+04 3.65837e+01 6.48702e+01 -9.10406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51510e+04 -1.52974e+04 -1.25901e+05 3.14090e+04 -9.44922e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 7.92176e+01 1.95192e-04 DD step 606999 load imb.: force 19.9% Step Time Lambda 607000 12140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14771e+03 1.22907e+04 3.16533e+01 6.03925e+01 -9.14263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47810e+04 -1.51981e+04 -1.25875e+05 3.12989e+04 -9.45760e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 4.12825e+01 1.94505e-04 DD step 607499 load imb.: force 20.8% Step Time Lambda 607500 12150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14229e+03 1.21384e+04 3.92384e+01 5.97386e+01 -9.14838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42996e+04 -1.51226e+04 -1.25526e+05 3.16618e+04 -9.38645e+04 Temperature Pressure (bar) Constr. rmsd 3.02861e+02 -4.60197e+00 1.98988e-04 DD step 607999 load imb.: force 16.2% Step Time Lambda 608000 12160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27403e+03 1.21845e+04 3.35138e+01 6.40471e+01 -9.09449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50454e+04 -1.53816e+04 -1.25816e+05 3.10983e+04 -9.47174e+04 Temperature Pressure (bar) Constr. rmsd 2.97471e+02 3.17685e+00 1.93631e-04 DD step 608499 load imb.: force 19.6% Step Time Lambda 608500 12170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12283e+03 1.21426e+04 3.18682e+01 6.03185e+01 -9.16834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46747e+04 -1.53142e+04 -1.26315e+05 3.10978e+04 -9.52169e+04 Temperature Pressure (bar) Constr. rmsd 2.97465e+02 -9.34478e+01 1.89320e-04 DD step 608999 load imb.: force 20.5% Step Time Lambda 609000 12180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11192e+03 1.23580e+04 3.87797e+01 6.28316e+01 -9.14681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46675e+04 -1.52797e+04 -1.25844e+05 3.13202e+04 -9.45235e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 -6.96026e+01 1.86822e-04 DD step 609499 load imb.: force 18.5% Step Time Lambda 609500 12190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21644e+03 1.22407e+04 2.78244e+01 7.29736e+01 -9.14730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43651e+04 -1.53409e+04 -1.25621e+05 3.17010e+04 -9.39201e+04 Temperature Pressure (bar) Constr. rmsd 3.03235e+02 -5.78110e+01 2.11130e-04 DD step 609999 load imb.: force 18.9% Step Time Lambda 610000 12200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27224e+03 1.23134e+04 3.05869e+01 4.65823e+01 -9.13720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45175e+04 -1.53894e+04 -1.25616e+05 3.15088e+04 -9.41072e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 -5.45548e+00 2.06274e-04 DD step 610499 load imb.: force 20.0% Step Time Lambda 610500 12210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95179e+03 1.22631e+04 2.72540e+01 4.32210e+01 -9.08432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54421e+04 -1.52240e+04 -1.26224e+05 3.12167e+04 -9.50073e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 -3.57255e+01 1.96235e-04 DD step 610999 load imb.: force 21.2% Step Time Lambda 611000 12220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12450e+03 1.22886e+04 3.04924e+01 9.44052e+01 -9.10979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52373e+04 -1.52167e+04 -1.26014e+05 3.13000e+04 -9.47139e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 2.72848e+01 1.97245e-04 DD step 611499 load imb.: force 21.1% Step Time Lambda 611500 12230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25369e+03 1.22194e+04 2.61777e+01 4.75750e+01 -9.13311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48822e+04 -1.53480e+04 -1.26015e+05 3.09926e+04 -9.50219e+04 Temperature Pressure (bar) Constr. rmsd 2.96460e+02 -8.02303e+01 1.93466e-04 DD step 611999 load imb.: force 19.8% Step Time Lambda 612000 12240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00838e+03 1.22762e+04 3.34935e+01 8.90726e+01 -9.14099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43008e+04 -1.51906e+04 -1.25494e+05 3.13512e+04 -9.41429e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 -1.95882e+01 2.04259e-04 DD step 612499 load imb.: force 17.4% Step Time Lambda 612500 12250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16043e+03 1.23582e+04 3.97058e+01 7.15374e+01 -9.09099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51448e+04 -1.53204e+04 -1.25745e+05 3.14558e+04 -9.42894e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 -6.35238e+01 1.92389e-04 DD step 612999 load imb.: force 19.2% Step Time Lambda 613000 12260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95552e+03 1.22988e+04 3.84204e+01 7.15208e+01 -9.07717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51351e+04 -1.52413e+04 -1.25784e+05 3.15702e+04 -9.42136e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 3.45831e+01 1.95200e-04 DD step 613499 load imb.: force 20.5% Step Time Lambda 613500 12270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97909e+03 1.20412e+04 4.41819e+01 5.92444e+01 -9.07159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47647e+04 -1.51289e+04 -1.25486e+05 3.17637e+04 -9.37221e+04 Temperature Pressure (bar) Constr. rmsd 3.03835e+02 1.02238e+02 2.01190e-04 DD step 613999 load imb.: force 18.0% Step Time Lambda 614000 12280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16920e+03 1.22712e+04 5.05809e+01 6.77363e+01 -9.09751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48013e+04 -1.52376e+04 -1.25455e+05 3.09977e+04 -9.44576e+04 Temperature Pressure (bar) Constr. rmsd 2.96508e+02 3.35407e+01 2.01058e-04 DD step 614499 load imb.: force 18.9% Step Time Lambda 614500 12290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13728e+03 1.21796e+04 2.39094e+01 5.53697e+01 -9.14747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50557e+04 -1.53873e+04 -1.26522e+05 3.15614e+04 -9.49601e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 2.97789e+01 2.04650e-04 DD step 614999 load imb.: force 18.8% Step Time Lambda 615000 12300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06710e+03 1.21379e+04 2.51667e+01 4.97370e+01 -9.09906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46450e+04 -1.52492e+04 -1.25605e+05 3.13259e+04 -9.42789e+04 Temperature Pressure (bar) Constr. rmsd 2.99648e+02 -5.15579e+01 2.07231e-04 DD step 615499 load imb.: force 18.2% Step Time Lambda 615500 12310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86852e+03 1.21118e+04 4.00347e+01 5.81921e+01 -9.09106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48143e+04 -1.52419e+04 -1.25888e+05 3.13208e+04 -9.45674e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 -2.14196e+01 1.87103e-04 DD step 615999 load imb.: force 21.7% Step Time Lambda 616000 12320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20182e+03 1.23457e+04 4.32066e+01 7.01456e+01 -9.15272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43155e+04 -1.52626e+04 -1.25444e+05 3.18480e+04 -9.35965e+04 Temperature Pressure (bar) Constr. rmsd 3.04641e+02 2.03551e+01 2.02096e-04 DD step 616499 load imb.: force 16.9% Step Time Lambda 616500 12330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30316e+03 1.20411e+04 2.69333e+01 6.27506e+01 -9.15839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40305e+04 -1.52422e+04 -1.25423e+05 3.16866e+04 -9.37361e+04 Temperature Pressure (bar) Constr. rmsd 3.03098e+02 -5.07290e+00 1.97892e-04 DD step 616999 load imb.: force 18.6% Step Time Lambda 617000 12340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02125e+03 1.22201e+04 2.27923e+01 6.43062e+01 -9.10710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46763e+04 -1.51620e+04 -1.25581e+05 3.13522e+04 -9.42287e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 -5.39617e+01 1.97815e-04 DD step 617499 load imb.: force 18.9% Step Time Lambda 617500 12350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12382e+03 1.21610e+04 3.54782e+01 7.62273e+01 -9.13935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47276e+04 -1.52786e+04 -1.26003e+05 3.13283e+04 -9.46748e+04 Temperature Pressure (bar) Constr. rmsd 2.99671e+02 7.52639e+01 2.04287e-04 DD step 617999 load imb.: force 18.4% Step Time Lambda 618000 12360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08431e+03 1.20737e+04 2.92649e+01 7.63027e+01 -9.07100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49443e+04 -1.53614e+04 -1.25752e+05 3.12880e+04 -9.44641e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 1.61078e+01 1.95115e-04 DD step 618499 load imb.: force 19.9% Step Time Lambda 618500 12370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01172e+03 1.23154e+04 5.88289e+01 6.85683e+01 -9.14095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48654e+04 -1.52261e+04 -1.26047e+05 3.16686e+04 -9.43780e+04 Temperature Pressure (bar) Constr. rmsd 3.02926e+02 2.58284e+01 1.99879e-04 DD step 618999 load imb.: force 20.3% Step Time Lambda 619000 12380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10529e+03 1.24564e+04 2.54531e+01 6.21799e+01 -9.17592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49240e+04 -1.53827e+04 -1.26417e+05 3.13364e+04 -9.50801e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 -5.98552e+00 1.96881e-04 DD step 619499 load imb.: force 18.1% Step Time Lambda 619500 12390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91840e+03 1.23280e+04 3.22527e+01 6.91200e+01 -9.11900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45836e+04 -1.52813e+04 -1.25707e+05 3.11289e+04 -9.45783e+04 Temperature Pressure (bar) Constr. rmsd 2.97763e+02 -4.11823e+01 1.99227e-04 DD step 619999 load imb.: force 20.1% Step Time Lambda 620000 12400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09838e+03 1.22237e+04 4.05347e+01 5.78202e+01 -9.11441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45256e+04 -1.52089e+04 -1.25458e+05 3.11176e+04 -9.43405e+04 Temperature Pressure (bar) Constr. rmsd 2.97655e+02 -2.98760e+01 1.93387e-04 DD step 620499 load imb.: force 20.1% Step Time Lambda 620500 12410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10005e+03 1.22015e+04 5.92781e+01 6.58798e+01 -9.10953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47095e+04 -1.52691e+04 -1.25647e+05 3.10668e+04 -9.45803e+04 Temperature Pressure (bar) Constr. rmsd 2.97169e+02 -2.73907e+01 1.90778e-04 DD step 620999 load imb.: force 19.3% Step Time Lambda 621000 12420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12597e+03 1.21353e+04 3.71663e+01 4.68278e+01 -9.09263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45003e+04 -1.52832e+04 -1.25365e+05 3.17543e+04 -9.36103e+04 Temperature Pressure (bar) Constr. rmsd 3.03745e+02 -4.92177e+01 1.94426e-04 DD step 621499 load imb.: force 21.7% Step Time Lambda 621500 12430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97084e+03 1.23351e+04 3.04440e+01 6.88682e+01 -9.08486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49184e+04 -1.52498e+04 -1.25612e+05 3.07875e+04 -9.48241e+04 Temperature Pressure (bar) Constr. rmsd 2.94497e+02 4.74776e+01 1.95683e-04 DD step 621999 load imb.: force 19.7% Step Time Lambda 622000 12440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91587e+03 1.19391e+04 3.07254e+01 5.66749e+01 -9.14004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42029e+04 -1.50051e+04 -1.25666e+05 3.12563e+04 -9.44098e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 -1.09106e+02 1.95807e-04 DD step 622499 load imb.: force 19.9% Step Time Lambda 622500 12450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92215e+03 1.22437e+04 4.04425e+01 6.40150e+01 -9.07813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50070e+04 -1.51948e+04 -1.25713e+05 3.14568e+04 -9.42560e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 1.91995e+01 1.97431e-04 DD step 622999 load imb.: force 18.2% Step Time Lambda 623000 12460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10819e+03 1.25278e+04 4.59418e+01 5.63183e+01 -9.09098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58596e+04 -1.55160e+04 -1.26547e+05 3.15042e+04 -9.50430e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 -1.04464e+01 1.95779e-04 DD step 623499 load imb.: force 22.3% Step Time Lambda 623500 12470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19314e+03 1.19851e+04 5.08878e+01 5.80126e+01 -9.13610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44771e+04 -1.51243e+04 -1.25675e+05 3.15800e+04 -9.40951e+04 Temperature Pressure (bar) Constr. rmsd 3.02078e+02 2.79804e+01 1.98358e-04 DD step 623999 load imb.: force 19.2% Step Time Lambda 624000 12480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04442e+03 1.22965e+04 3.79658e+01 6.35669e+01 -9.12097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46410e+04 -1.52734e+04 -1.25682e+05 3.12962e+04 -9.43854e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 4.18709e+01 1.88806e-04 DD step 624499 load imb.: force 19.3% Step Time Lambda 624500 12490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10538e+03 1.23172e+04 4.26079e+01 5.19790e+01 -9.11597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44264e+04 -1.52198e+04 -1.25289e+05 3.14147e+04 -9.38741e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 2.03265e+01 2.01983e-04 DD step 624999 load imb.: force 21.1% Step Time Lambda 625000 12500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17921e+03 1.20156e+04 3.32859e+01 6.78139e+01 -9.06045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45302e+04 -1.52557e+04 -1.25095e+05 3.14499e+04 -9.36446e+04 Temperature Pressure (bar) Constr. rmsd 3.00834e+02 2.01539e+01 2.06485e-04 DD step 625499 load imb.: force 20.6% Step Time Lambda 625500 12510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78526e+03 1.22473e+04 4.42041e+01 7.00151e+01 -9.10669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45621e+04 -1.51782e+04 -1.25660e+05 3.16937e+04 -9.39667e+04 Temperature Pressure (bar) Constr. rmsd 3.03165e+02 -5.75401e+01 1.91074e-04 DD step 625999 load imb.: force 19.3% Step Time Lambda 626000 12520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77349e+03 1.21410e+04 4.46559e+01 6.09297e+01 -9.08554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42019e+04 -1.51135e+04 -1.25151e+05 3.13230e+04 -9.38278e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 -3.93949e+00 1.92881e-04 DD step 626499 load imb.: force 19.2% Step Time Lambda 626500 12530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86687e+03 1.25344e+04 2.98088e+01 6.49075e+01 -9.07639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50687e+04 -1.53219e+04 -1.25658e+05 3.10116e+04 -9.46469e+04 Temperature Pressure (bar) Constr. rmsd 2.96641e+02 -5.75641e+01 1.94255e-04 DD step 626999 load imb.: force 18.9% Step Time Lambda 627000 12540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92241e+03 1.21618e+04 4.01027e+01 5.88794e+01 -9.04880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50664e+04 -1.51035e+04 -1.25475e+05 3.12168e+04 -9.42579e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 9.82921e+01 1.92525e-04 DD step 627499 load imb.: force 19.5% Step Time Lambda 627500 12550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11753e+03 1.21276e+04 2.51861e+01 7.95625e+01 -9.12630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45641e+04 -1.53021e+04 -1.25779e+05 3.13248e+04 -9.44545e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -3.17515e+01 1.92318e-04 DD step 627999 load imb.: force 19.0% Step Time Lambda 628000 12560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01859e+03 1.24011e+04 4.26143e+01 6.65977e+01 -9.11799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51257e+04 -1.54526e+04 -1.26229e+05 3.19708e+04 -9.42586e+04 Temperature Pressure (bar) Constr. rmsd 3.05816e+02 -1.04394e+02 2.04275e-04 DD step 628499 load imb.: force 17.5% Step Time Lambda 628500 12570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16532e+03 1.22867e+04 4.58325e+01 7.58039e+01 -9.09765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46593e+04 -1.53685e+04 -1.25431e+05 3.11100e+04 -9.43206e+04 Temperature Pressure (bar) Constr. rmsd 2.97582e+02 -1.79066e+01 1.94052e-04 DD step 628999 load imb.: force 21.9% Step Time Lambda 629000 12580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17054e+03 1.22919e+04 4.83837e+01 7.87942e+01 -9.15845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48814e+04 -1.54397e+04 -1.26316e+05 3.10904e+04 -9.52256e+04 Temperature Pressure (bar) Constr. rmsd 2.97395e+02 -6.84813e+01 1.86578e-04 DD step 629499 load imb.: force 20.4% Step Time Lambda 629500 12590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18749e+03 1.22729e+04 3.54520e+01 7.01823e+01 -9.14619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46470e+04 -1.52369e+04 -1.25780e+05 3.12599e+04 -9.45198e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 -8.38787e+01 1.94634e-04 DD step 629999 load imb.: force 23.3% Step Time Lambda 630000 12600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16219e+03 1.22346e+04 3.09720e+01 6.38799e+01 -9.15452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45560e+04 -1.55337e+04 -1.26143e+05 3.17326e+04 -9.44107e+04 Temperature Pressure (bar) Constr. rmsd 3.03538e+02 5.92582e+01 2.06256e-04 DD step 630499 load imb.: force 21.0% Step Time Lambda 630500 12610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93715e+03 1.22642e+04 3.83577e+01 6.77918e+01 -9.14884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43248e+04 -1.52194e+04 -1.25725e+05 3.12425e+04 -9.44827e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 -4.53514e+01 1.94625e-04 DD step 630999 load imb.: force 17.9% Step Time Lambda 631000 12620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04494e+03 1.22317e+04 4.23846e+01 5.59963e+01 -9.08718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44972e+04 -1.52695e+04 -1.25264e+05 3.12418e+04 -9.40217e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 4.31303e+01 1.93756e-04 DD step 631499 load imb.: force 15.3% Step Time Lambda 631500 12630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10603e+03 1.23009e+04 3.40139e+01 5.49769e+01 -9.12590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53619e+04 -1.54195e+04 -1.26545e+05 3.13262e+04 -9.52184e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 7.51633e+00 1.99850e-04 DD step 631999 load imb.: force 17.6% Step Time Lambda 632000 12640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05098e+03 1.21825e+04 2.77423e+01 4.79441e+01 -9.04737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55191e+04 -1.53105e+04 -1.25994e+05 3.13807e+04 -9.46134e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 8.51893e+01 1.91942e-04 DD step 632499 load imb.: force 21.0% Step Time Lambda 632500 12650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97926e+03 1.21020e+04 2.73214e+01 7.54452e+01 -9.15206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42398e+04 -1.51279e+04 -1.25704e+05 3.12495e+04 -9.44548e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 2.51986e+01 2.13652e-04 DD step 632999 load imb.: force 22.6% Step Time Lambda 633000 12660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09712e+03 1.23067e+04 3.10440e+01 5.82927e+01 -9.13553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47376e+04 -1.52519e+04 -1.25852e+05 3.19444e+04 -9.39072e+04 Temperature Pressure (bar) Constr. rmsd 3.05564e+02 -7.67948e+01 1.93557e-04 DD step 633499 load imb.: force 20.7% Step Time Lambda 633500 12670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00584e+03 1.22017e+04 1.36447e+01 6.22909e+01 -9.13293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48135e+04 -1.53613e+04 -1.26221e+05 3.17454e+04 -9.44752e+04 Temperature Pressure (bar) Constr. rmsd 3.03660e+02 -2.33612e+01 2.01865e-04 DD step 633999 load imb.: force 19.1% Step Time Lambda 634000 12680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05142e+03 1.22054e+04 4.35147e+01 6.89441e+01 -9.15010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47863e+04 -1.52461e+04 -1.26164e+05 3.16304e+04 -9.45338e+04 Temperature Pressure (bar) Constr. rmsd 3.02560e+02 -6.41625e+01 2.04425e-04 DD step 634499 load imb.: force 22.3% Step Time Lambda 634500 12690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11808e+03 1.22081e+04 3.64756e+01 7.62761e+01 -9.10573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46277e+04 -1.51382e+04 -1.25384e+05 3.13105e+04 -9.40738e+04 Temperature Pressure (bar) Constr. rmsd 2.99500e+02 -1.17087e+01 1.86827e-04 DD step 634999 load imb.: force 17.7% Step Time Lambda 635000 12700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26124e+03 1.24494e+04 3.91140e+01 4.56738e+01 -9.13598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49644e+04 -1.54082e+04 -1.25937e+05 3.16908e+04 -9.42461e+04 Temperature Pressure (bar) Constr. rmsd 3.03138e+02 -2.98181e+00 1.98075e-04 DD step 635499 load imb.: force 21.6% Step Time Lambda 635500 12710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13515e+03 1.21584e+04 2.84429e+01 6.75999e+01 -9.04838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47750e+04 -1.52061e+04 -1.25075e+05 3.15926e+04 -9.34826e+04 Temperature Pressure (bar) Constr. rmsd 3.02199e+02 -3.37198e+00 2.04408e-04 DD step 635999 load imb.: force 18.4% Step Time Lambda 636000 12720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11879e+03 1.20639e+04 3.22748e+01 5.16578e+01 -9.06003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44351e+04 -1.51749e+04 -1.24944e+05 3.12195e+04 -9.37242e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 -3.02935e+01 1.91123e-04 DD step 636499 load imb.: force 21.4% Step Time Lambda 636500 12730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03364e+03 1.20988e+04 2.10121e+01 8.99647e+01 -9.12545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46338e+04 -1.51637e+04 -1.25809e+05 3.14704e+04 -9.43383e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 -1.99195e+01 2.02562e-04 DD step 636999 load imb.: force 19.0% Step Time Lambda 637000 12740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03449e+03 1.23527e+04 2.34151e+01 6.29433e+01 -9.11471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52805e+04 -1.54322e+04 -1.26386e+05 3.13048e+04 -9.50815e+04 Temperature Pressure (bar) Constr. rmsd 2.99445e+02 -9.56309e+00 1.95931e-04 DD step 637499 load imb.: force 19.5% Step Time Lambda 637500 12750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16696e+03 1.22225e+04 3.12299e+01 6.39420e+01 -9.13266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48301e+04 -1.52511e+04 -1.25923e+05 3.17456e+04 -9.41776e+04 Temperature Pressure (bar) Constr. rmsd 3.03662e+02 7.49886e-01 2.06691e-04 DD step 637999 load imb.: force 19.2% Step Time Lambda 638000 12760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09379e+03 1.22105e+04 3.54736e+01 8.06513e+01 -9.08573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52953e+04 -1.54087e+04 -1.26141e+05 3.12943e+04 -9.48467e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 6.73233e-01 1.91877e-04 DD step 638499 load imb.: force 21.6% Step Time Lambda 638500 12770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16312e+03 1.22605e+04 5.37173e+01 3.98153e+01 -9.08804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47117e+04 -1.52634e+04 -1.25338e+05 3.16241e+04 -9.37143e+04 Temperature Pressure (bar) Constr. rmsd 3.02500e+02 -2.66462e+01 1.88005e-04 DD step 638999 load imb.: force 18.7% Step Time Lambda 639000 12780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88421e+03 1.21457e+04 3.69320e+01 8.37756e+01 -9.06052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50563e+04 -1.52732e+04 -1.25784e+05 3.06884e+04 -9.50957e+04 Temperature Pressure (bar) Constr. rmsd 2.93550e+02 5.63188e+01 1.83513e-04 DD step 639499 load imb.: force 23.1% Step Time Lambda 639500 12790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00921e+03 1.24084e+04 2.20410e+01 5.50287e+01 -9.08974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47970e+04 -1.53691e+04 -1.25569e+05 3.14766e+04 -9.40922e+04 Temperature Pressure (bar) Constr. rmsd 3.01089e+02 -3.57111e+01 1.93576e-04 DD step 639999 load imb.: force 16.9% Step Time Lambda 640000 12800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11102e+03 1.21917e+04 3.69628e+01 6.90034e+01 -9.07269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47533e+04 -1.53092e+04 -1.25381e+05 3.11534e+04 -9.42274e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 -3.09739e+00 1.96193e-04 DD step 640499 load imb.: force 18.3% Step Time Lambda 640500 12810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04698e+03 1.23982e+04 2.26072e+01 7.25020e+01 -9.12888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54254e+04 -1.54610e+04 -1.26635e+05 3.16674e+04 -9.49675e+04 Temperature Pressure (bar) Constr. rmsd 3.02914e+02 -1.99862e+01 1.91832e-04 DD step 640999 load imb.: force 19.6% Step Time Lambda 641000 12820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09903e+03 1.23203e+04 3.28591e+01 8.09917e+01 -9.09017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51947e+04 -1.51647e+04 -1.25728e+05 3.15210e+04 -9.42069e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 1.20382e+01 1.98719e-04 DD step 641499 load imb.: force 19.4% Step Time Lambda 641500 12830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84431e+03 1.23129e+04 4.08801e+01 5.33383e+01 -9.13188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44508e+04 -1.51274e+04 -1.25646e+05 3.11834e+04 -9.44621e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 -5.73624e+01 1.95665e-04 DD step 641999 load imb.: force 22.3% Step Time Lambda 642000 12840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19989e+03 1.21435e+04 2.40572e+01 5.96522e+01 -9.10046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49145e+04 -1.52223e+04 -1.25714e+05 3.20153e+04 -9.36989e+04 Temperature Pressure (bar) Constr. rmsd 3.06242e+02 -1.41284e+01 1.97002e-04 DD step 642499 load imb.: force 20.3% Step Time Lambda 642500 12850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05727e+03 1.22153e+04 4.85467e+01 6.15903e+01 -9.11924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44541e+04 -1.52244e+04 -1.25488e+05 3.15464e+04 -9.39417e+04 Temperature Pressure (bar) Constr. rmsd 3.01757e+02 -6.87074e+01 1.98183e-04 DD step 642999 load imb.: force 19.9% Step Time Lambda 643000 12860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12818e+03 1.22393e+04 2.47810e+01 7.02532e+01 -9.14627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48029e+04 -1.52652e+04 -1.26068e+05 3.12876e+04 -9.47807e+04 Temperature Pressure (bar) Constr. rmsd 2.99281e+02 -1.67832e+01 1.94314e-04 DD step 643499 load imb.: force 16.7% Step Time Lambda 643500 12870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25093e+03 1.23454e+04 2.67658e+01 5.25407e+01 -9.09399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44862e+04 -1.53147e+04 -1.25065e+05 3.13294e+04 -9.37358e+04 Temperature Pressure (bar) Constr. rmsd 2.99681e+02 -4.85971e+01 1.92182e-04 DD step 643999 load imb.: force 21.3% Step Time Lambda 644000 12880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08216e+03 1.20142e+04 2.67867e+01 7.05030e+01 -9.10276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50848e+04 -1.52846e+04 -1.26203e+05 3.13970e+04 -9.48063e+04 Temperature Pressure (bar) Constr. rmsd 3.00327e+02 1.41624e+02 2.00295e-04 DD step 644499 load imb.: force 20.9% Step Time Lambda 644500 12890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01690e+03 1.22898e+04 5.61395e+01 6.69400e+01 -9.07783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46789e+04 -1.51789e+04 -1.25206e+05 3.17765e+04 -9.34298e+04 Temperature Pressure (bar) Constr. rmsd 3.03958e+02 -7.61786e+01 2.07321e-04 DD step 644999 load imb.: force 19.2% Step Time Lambda 645000 12900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98849e+03 1.24309e+04 2.71393e+01 7.50079e+01 -9.07751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53295e+04 -1.52883e+04 -1.25871e+05 3.19576e+04 -9.39138e+04 Temperature Pressure (bar) Constr. rmsd 3.05690e+02 2.15797e+01 2.08646e-04 DD step 645499 load imb.: force 17.2% Step Time Lambda 645500 12910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10404e+03 1.21314e+04 3.24224e+01 5.79989e+01 -9.16563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44881e+04 -1.51907e+04 -1.26009e+05 3.14196e+04 -9.45896e+04 Temperature Pressure (bar) Constr. rmsd 3.00544e+02 6.21494e+00 1.73730e-04 DD step 645999 load imb.: force 21.9% Step Time Lambda 646000 12920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10185e+03 1.20102e+04 3.32273e+01 6.56910e+01 -9.16218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48314e+04 -1.52680e+04 -1.26510e+05 3.16200e+04 -9.48904e+04 Temperature Pressure (bar) Constr. rmsd 3.02460e+02 -2.14743e+01 2.02358e-04 DD step 646499 load imb.: force 21.8% Step Time Lambda 646500 12930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90857e+03 1.20964e+04 2.86008e+01 6.54729e+01 -9.12742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45239e+04 -1.53762e+04 -1.26075e+05 3.12194e+04 -9.48560e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 -3.32897e+01 1.91089e-04 DD step 646999 load imb.: force 21.5% Step Time Lambda 647000 12940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21096e+03 1.23872e+04 3.18677e+01 6.96781e+01 -9.09027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42461e+04 -1.53440e+04 -1.24793e+05 3.14584e+04 -9.33347e+04 Temperature Pressure (bar) Constr. rmsd 3.00915e+02 7.38720e+01 1.99505e-04 DD step 647499 load imb.: force 16.4% Step Time Lambda 647500 12950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17090e+03 1.24810e+04 3.00716e+01 6.56390e+01 -9.13596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46374e+04 -1.53339e+04 -1.25583e+05 3.15351e+04 -9.40482e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 3.53174e+01 2.07059e-04 DD step 647999 load imb.: force 22.2% Step Time Lambda 648000 12960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97726e+03 1.21234e+04 3.37333e+01 4.09030e+01 -9.13646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46376e+04 -1.51858e+04 -1.26013e+05 3.12381e+04 -9.47746e+04 Temperature Pressure (bar) Constr. rmsd 2.98808e+02 6.96405e+00 1.93709e-04 DD step 648499 load imb.: force 19.8% Step Time Lambda 648500 12970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97378e+03 1.20786e+04 4.50055e+01 5.55967e+01 -9.05855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48441e+04 -1.52494e+04 -1.25526e+05 3.14156e+04 -9.41104e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 -2.89882e+00 1.88066e-04 DD step 648999 load imb.: force 20.0% Step Time Lambda 649000 12980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05471e+03 1.23136e+04 4.91936e+01 5.00999e+01 -9.09128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47440e+04 -1.52158e+04 -1.25405e+05 3.12189e+04 -9.41861e+04 Temperature Pressure (bar) Constr. rmsd 2.98624e+02 -3.80000e+01 2.03335e-04 DD step 649499 load imb.: force 24.4% Step Time Lambda 649500 12990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21756e+03 1.23847e+04 3.12095e+01 6.36300e+01 -9.10533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44730e+04 -1.53700e+04 -1.25199e+05 3.16861e+04 -9.35130e+04 Temperature Pressure (bar) Constr. rmsd 3.03093e+02 1.66226e+01 1.93657e-04 DD step 649999 load imb.: force 18.4% Step Time Lambda 650000 13000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23208e+03 1.20600e+04 2.55148e+01 5.60659e+01 -9.12888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40627e+04 -1.52745e+04 -1.25252e+05 3.12166e+04 -9.40358e+04 Temperature Pressure (bar) Constr. rmsd 2.98602e+02 3.28365e+01 1.91117e-04 DD step 650499 load imb.: force 22.7% Step Time Lambda 650500 13010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10254e+03 1.20773e+04 2.71389e+01 6.58578e+01 -9.10274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49009e+04 -1.52173e+04 -1.25873e+05 3.12742e+04 -9.45986e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 -6.67868e+00 1.97228e-04 DD step 650999 load imb.: force 19.8% Step Time Lambda 651000 13020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05665e+03 1.20207e+04 1.87580e+01 6.03617e+01 -9.07502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46875e+04 -1.51544e+04 -1.25436e+05 3.12704e+04 -9.41652e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 -5.24170e+01 1.96435e-04 DD step 651499 load imb.: force 21.8% Step Time Lambda 651500 13030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03810e+03 1.22244e+04 2.29984e+01 7.50907e+01 -9.07944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49935e+04 -1.53047e+04 -1.25732e+05 3.15929e+04 -9.41392e+04 Temperature Pressure (bar) Constr. rmsd 3.02202e+02 1.75770e+00 2.00431e-04 DD step 651999 load imb.: force 18.0% Step Time Lambda 652000 13040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08217e+03 1.22366e+04 2.67102e+01 5.77362e+01 -9.15470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46836e+04 -1.52202e+04 -1.26048e+05 3.11019e+04 -9.49457e+04 Temperature Pressure (bar) Constr. rmsd 2.97505e+02 -6.30552e+01 1.90871e-04 DD step 652499 load imb.: force 21.7% Step Time Lambda 652500 13050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92326e+03 1.21558e+04 1.85582e+01 6.94024e+01 -9.14832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46589e+04 -1.52043e+04 -1.26179e+05 3.15663e+04 -9.46131e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 -1.79444e+01 1.89704e-04 DD step 652999 load imb.: force 20.3% Step Time Lambda 653000 13060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99297e+03 1.20651e+04 3.63696e+01 5.78462e+01 -9.09795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40516e+04 -1.51348e+04 -1.25014e+05 3.14829e+04 -9.35308e+04 Temperature Pressure (bar) Constr. rmsd 3.01149e+02 -2.41921e+01 1.97986e-04 DD step 653499 load imb.: force 21.0% Step Time Lambda 653500 13070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02660e+03 1.21780e+04 3.90422e+01 5.75011e+01 -9.13496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46549e+04 -1.52631e+04 -1.25966e+05 3.11325e+04 -9.48338e+04 Temperature Pressure (bar) Constr. rmsd 2.97798e+02 -3.31903e+01 1.96838e-04 DD step 653999 load imb.: force 20.9% Step Time Lambda 654000 13080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11478e+03 1.21104e+04 2.83696e+01 6.38392e+01 -9.08073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50719e+04 -1.52542e+04 -1.25816e+05 3.15482e+04 -9.42678e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 3.51344e+01 1.88483e-04 DD step 654499 load imb.: force 22.2% Step Time Lambda 654500 13090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23275e+03 1.24029e+04 2.61574e+01 4.90366e+01 -9.11547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53279e+04 -1.53202e+04 -1.26092e+05 3.10658e+04 -9.50261e+04 Temperature Pressure (bar) Constr. rmsd 2.97160e+02 7.32057e+01 2.08020e-04 DD step 654999 load imb.: force 18.4% Step Time Lambda 655000 13100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95370e+03 1.24563e+04 3.60292e+01 6.04842e+01 -9.07445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58393e+04 -1.53797e+04 -1.26457e+05 3.12430e+04 -9.52140e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 2.31677e+01 1.91318e-04 DD step 655499 load imb.: force 21.6% Step Time Lambda 655500 13110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00858e+03 1.21126e+04 4.29202e+01 6.70559e+01 -9.12254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46946e+04 -1.52303e+04 -1.25919e+05 3.16105e+04 -9.43087e+04 Temperature Pressure (bar) Constr. rmsd 3.02370e+02 1.09496e+02 2.00233e-04 DD step 655999 load imb.: force 19.9% Step Time Lambda 656000 13120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00781e+03 1.19747e+04 4.36486e+01 4.81766e+01 -9.10654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43929e+04 -1.51871e+04 -1.25571e+05 3.12400e+04 -9.43311e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 5.99538e+01 1.92747e-04 DD step 656499 load imb.: force 21.6% Step Time Lambda 656500 13130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04964e+03 1.21190e+04 2.62990e+01 6.74379e+01 -9.09652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50741e+04 -1.53535e+04 -1.26130e+05 3.10250e+04 -9.51054e+04 Temperature Pressure (bar) Constr. rmsd 2.96769e+02 -4.85194e+01 1.94757e-04 DD step 656999 load imb.: force 18.8% Step Time Lambda 657000 13140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03765e+03 1.22259e+04 4.49255e+01 7.28748e+01 -9.15022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45154e+04 -1.52287e+04 -1.25865e+05 3.15952e+04 -9.42697e+04 Temperature Pressure (bar) Constr. rmsd 3.02223e+02 -9.01129e+00 1.96843e-04 DD step 657499 load imb.: force 23.1% Step Time Lambda 657500 13150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18321e+03 1.22150e+04 4.15725e+01 7.00848e+01 -9.07423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50565e+04 -1.52566e+04 -1.25546e+05 3.11013e+04 -9.44442e+04 Temperature Pressure (bar) Constr. rmsd 2.97499e+02 9.08921e+01 1.87166e-04 DD step 657999 load imb.: force 20.5% Step Time Lambda 658000 13160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87038e+03 1.21911e+04 2.66864e+01 5.19493e+01 -9.11848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53466e+04 -1.52533e+04 -1.26644e+05 3.12680e+04 -9.53765e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 -4.07450e+01 1.98969e-04 DD step 658499 load imb.: force 18.1% Step Time Lambda 658500 13170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93749e+03 1.22037e+04 2.71293e+01 7.72359e+01 -9.11511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50865e+04 -1.52586e+04 -1.26251e+05 3.12397e+04 -9.50109e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 -1.68952e+01 2.01715e-04 DD step 658999 load imb.: force 27.0% Step Time Lambda 659000 13180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90464e+03 1.23574e+04 2.21990e+01 5.69998e+01 -9.13131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46523e+04 -1.51717e+04 -1.25796e+05 3.13837e+04 -9.44122e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 -1.65999e+01 1.96286e-04 DD step 659499 load imb.: force 18.8% Step Time Lambda 659500 13190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14059e+03 1.22619e+04 3.02626e+01 6.13503e+01 -9.06899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45790e+04 -1.53253e+04 -1.25100e+05 3.15143e+04 -9.35858e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 2.84456e+01 2.00848e-04 DD step 659999 load imb.: force 19.9% Step Time Lambda 660000 13200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06354e+03 1.23821e+04 3.17208e+01 7.10679e+01 -9.17407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52267e+04 -1.52245e+04 -1.26644e+05 3.14551e+04 -9.51885e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 7.54362e+01 2.02519e-04 DD step 660499 load imb.: force 22.8% Step Time Lambda 660500 13210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96019e+03 1.21529e+04 4.02808e+01 5.50215e+01 -9.07813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41642e+04 -1.51614e+04 -1.24898e+05 3.15086e+04 -9.33899e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 -4.71676e+01 2.04192e-04 DD step 660999 load imb.: force 18.8% Step Time Lambda 661000 13220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96522e+03 1.22174e+04 5.76809e+01 6.74887e+01 -9.10689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48880e+04 -1.52471e+04 -1.25896e+05 3.16329e+04 -9.42633e+04 Temperature Pressure (bar) Constr. rmsd 3.02584e+02 -1.22288e+01 2.05618e-04 DD step 661499 load imb.: force 20.1% Step Time Lambda 661500 13230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22114e+03 1.18850e+04 3.19385e+01 6.50566e+01 -9.04817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40837e+04 -1.50493e+04 -1.24412e+05 3.13552e+04 -9.30565e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 5.91188e+00 1.96590e-04 DD step 661999 load imb.: force 20.7% Step Time Lambda 662000 13240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16454e+03 1.20907e+04 3.64853e+01 4.95868e+01 -9.11067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44489e+04 -1.51120e+04 -1.25326e+05 3.13278e+04 -9.39985e+04 Temperature Pressure (bar) Constr. rmsd 2.99666e+02 -1.01734e+01 1.94934e-04 DD step 662499 load imb.: force 18.4% Step Time Lambda 662500 13250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91870e+03 1.19978e+04 5.13196e+01 5.09492e+01 -9.24788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40469e+04 -1.50488e+04 -1.26556e+05 3.16005e+04 -9.49552e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 2.91944e+01 1.94489e-04 DD step 662999 load imb.: force 21.1% Step Time Lambda 663000 13260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96713e+03 1.22241e+04 4.72439e+01 6.68863e+01 -9.13621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46230e+04 -1.51766e+04 -1.25856e+05 3.15099e+04 -9.43465e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 -8.29800e+01 1.97414e-04 DD step 663499 load imb.: force 18.6% Step Time Lambda 663500 13270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11095e+03 1.24112e+04 2.92759e+01 4.78167e+01 -9.13498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52876e+04 -1.52930e+04 -1.26331e+05 3.14582e+04 -9.48730e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 1.83237e+01 1.90223e-04 DD step 663999 load imb.: force 21.6% Step Time Lambda 664000 13280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07923e+03 1.25092e+04 2.77102e+01 6.00919e+01 -9.12086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49613e+04 -1.53987e+04 -1.25892e+05 3.18063e+04 -9.40861e+04 Temperature Pressure (bar) Constr. rmsd 3.04243e+02 -6.69909e+01 1.98697e-04 DD step 664499 load imb.: force 20.2% Step Time Lambda 664500 13290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06213e+03 1.22566e+04 4.33276e+01 6.83329e+01 -9.13404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50258e+04 -1.52788e+04 -1.26215e+05 3.10490e+04 -9.51655e+04 Temperature Pressure (bar) Constr. rmsd 2.96999e+02 2.88730e+01 1.88461e-04 DD step 664999 load imb.: force 18.3% Step Time Lambda 665000 13300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18815e+03 1.22963e+04 2.96913e+01 7.53509e+01 -9.11050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52200e+04 -1.54019e+04 -1.26137e+05 3.10623e+04 -9.50751e+04 Temperature Pressure (bar) Constr. rmsd 2.97126e+02 -1.48063e+01 1.91511e-04 DD step 665499 load imb.: force 18.7% Step Time Lambda 665500 13310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08706e+03 1.20950e+04 3.04915e+01 7.65810e+01 -9.10654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48938e+04 -1.51584e+04 -1.25828e+05 3.09439e+04 -9.48845e+04 Temperature Pressure (bar) Constr. rmsd 2.95994e+02 -4.93626e+01 1.89050e-04 DD step 665999 load imb.: force 23.8% Step Time Lambda 666000 13320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19759e+03 1.22624e+04 1.86319e+01 6.17656e+01 -9.10327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47431e+04 -1.53127e+04 -1.25548e+05 3.16181e+04 -9.39302e+04 Temperature Pressure (bar) Constr. rmsd 3.02442e+02 -9.60784e+00 2.00078e-04 DD step 666499 load imb.: force 19.8% Step Time Lambda 666500 13330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02917e+03 1.23284e+04 2.85073e+01 3.66760e+01 -9.09976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46251e+04 -1.53676e+04 -1.25567e+05 3.14635e+04 -9.41040e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 3.87924e+01 1.94334e-04 DD step 666999 load imb.: force 20.9% Step Time Lambda 667000 13340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08550e+03 1.23161e+04 2.48413e+01 5.98783e+01 -9.10882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51914e+04 -1.52864e+04 -1.26080e+05 3.17866e+04 -9.42930e+04 Temperature Pressure (bar) Constr. rmsd 3.04054e+02 7.46150e+01 2.02337e-04 DD step 667499 load imb.: force 20.6% Step Time Lambda 667500 13350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07375e+03 1.20735e+04 3.46845e+01 6.58501e+01 -9.12486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45613e+04 -1.50572e+04 -1.25619e+05 3.13697e+04 -9.42496e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 2.28205e+00 1.99916e-04 DD step 667999 load imb.: force 21.5% Step Time Lambda 668000 13360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10713e+03 1.21800e+04 2.49256e+01 4.99896e+01 -9.05226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48817e+04 -1.52742e+04 -1.25317e+05 3.08922e+04 -9.44243e+04 Temperature Pressure (bar) Constr. rmsd 2.95499e+02 3.72904e+01 1.86408e-04 DD step 668499 load imb.: force 19.3% Step Time Lambda 668500 13370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93697e+03 1.22525e+04 3.93586e+01 7.27399e+01 -9.13833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45882e+04 -1.51344e+04 -1.25804e+05 3.17278e+04 -9.40765e+04 Temperature Pressure (bar) Constr. rmsd 3.03492e+02 -5.80393e+01 1.93992e-04 DD step 668999 load imb.: force 15.7% Step Time Lambda 669000 13380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16998e+03 1.21748e+04 3.77609e+01 6.00175e+01 -9.14443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43274e+04 -1.52828e+04 -1.25612e+05 3.21333e+04 -9.34787e+04 Temperature Pressure (bar) Constr. rmsd 3.07371e+02 1.83050e+01 1.97038e-04 DD step 669499 load imb.: force 22.0% Step Time Lambda 669500 13390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14665e+03 1.23114e+04 2.64358e+01 7.27594e+01 -9.15881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44860e+04 -1.53205e+04 -1.25837e+05 3.11666e+04 -9.46708e+04 Temperature Pressure (bar) Constr. rmsd 2.98124e+02 4.87896e+01 1.93596e-04 DD step 669999 load imb.: force 19.0% Step Time Lambda 670000 13400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94503e+03 1.20244e+04 3.44684e+01 6.35419e+01 -9.02945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49398e+04 -1.51406e+04 -1.25308e+05 3.15245e+04 -9.37830e+04 Temperature Pressure (bar) Constr. rmsd 3.01547e+02 2.21230e+01 2.04563e-04 DD step 670499 load imb.: force 22.9% Step Time Lambda 670500 13410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16319e+03 1.21263e+04 4.47345e+01 7.64030e+01 -9.10325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52220e+04 -1.52006e+04 -1.26044e+05 3.12686e+04 -9.47758e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 6.38524e+01 1.88276e-04 DD step 670999 load imb.: force 18.5% Step Time Lambda 671000 13420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29276e+03 1.22881e+04 1.58912e+01 9.20560e+01 -9.11241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50281e+04 -1.52867e+04 -1.25750e+05 3.13773e+04 -9.43728e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 8.01163e-02 2.04100e-04 DD step 671499 load imb.: force 18.6% Step Time Lambda 671500 13430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99237e+03 1.20616e+04 3.60960e+01 8.92377e+01 -9.13802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49495e+04 -1.51702e+04 -1.26321e+05 3.17261e+04 -9.45945e+04 Temperature Pressure (bar) Constr. rmsd 3.03476e+02 -2.91518e+01 2.03166e-04 DD step 671999 load imb.: force 19.4% Step Time Lambda 672000 13440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04418e+03 1.23283e+04 1.32998e+01 5.51491e+01 -9.11552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45728e+04 -1.51173e+04 -1.25404e+05 3.08389e+04 -9.45654e+04 Temperature Pressure (bar) Constr. rmsd 2.94989e+02 -7.69666e+00 1.91278e-04 DD step 672499 load imb.: force 17.5% Step Time Lambda 672500 13450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22576e+03 1.21812e+04 4.65061e+01 7.98178e+01 -9.13658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48486e+04 -1.51569e+04 -1.25838e+05 3.10858e+04 -9.47522e+04 Temperature Pressure (bar) Constr. rmsd 2.97350e+02 3.52730e+01 1.85205e-04 DD step 672999 load imb.: force 17.6% Step Time Lambda 673000 13460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09733e+03 1.22481e+04 2.13049e+01 6.31334e+01 -9.08542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49868e+04 -1.52849e+04 -1.25696e+05 3.16397e+04 -9.40564e+04 Temperature Pressure (bar) Constr. rmsd 3.02649e+02 3.73373e+01 1.96683e-04 DD step 673499 load imb.: force 20.5% Step Time Lambda 673500 13470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16060e+03 1.20394e+04 3.33262e+01 6.90752e+01 -9.11023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44801e+04 -1.51955e+04 -1.25476e+05 3.11611e+04 -9.43145e+04 Temperature Pressure (bar) Constr. rmsd 2.98071e+02 3.53082e+01 1.92171e-04 DD step 673999 load imb.: force 20.3% Step Time Lambda 674000 13480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22007e+03 1.23135e+04 2.09928e+01 3.83860e+01 -9.10570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54492e+04 -1.53300e+04 -1.26243e+05 3.13272e+04 -9.49160e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 6.06579e+01 2.01833e-04 DD step 674499 load imb.: force 20.0% Step Time Lambda 674500 13490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19636e+03 1.23825e+04 6.99359e+01 6.09051e+01 -9.10456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45907e+04 -1.54116e+04 -1.25338e+05 3.14733e+04 -9.38649e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 -1.26681e+02 1.92299e-04 DD step 674999 load imb.: force 20.1% Step Time Lambda 675000 13500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05678e+03 1.24926e+04 2.16503e+01 6.52845e+01 -9.07961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52988e+04 -1.54645e+04 -1.25923e+05 3.14340e+04 -9.44890e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 5.14888e+01 1.91397e-04 DD step 675499 load imb.: force 19.9% Step Time Lambda 675500 13510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15940e+03 1.21828e+04 2.99140e+01 6.34330e+01 -9.13173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46674e+04 -1.53131e+04 -1.25862e+05 3.14982e+04 -9.43640e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 -9.52875e+00 2.00052e-04 DD step 675999 load imb.: force 20.6% Step Time Lambda 676000 13520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13787e+03 1.22374e+04 1.75848e+01 6.01566e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47003e+04 -1.52665e+04 -1.25572e+05 3.12463e+04 -9.43255e+04 Temperature Pressure (bar) Constr. rmsd 2.98886e+02 1.16710e+02 2.07368e-04 DD step 676499 load imb.: force 22.3% Step Time Lambda 676500 13530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18807e+03 1.26040e+04 2.46083e+01 6.14918e+01 -9.11592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53357e+04 -1.54548e+04 -1.26071e+05 3.09469e+04 -9.51245e+04 Temperature Pressure (bar) Constr. rmsd 2.96022e+02 7.91175e+01 1.92187e-04 DD step 676999 load imb.: force 21.4% Step Time Lambda 677000 13540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21724e+03 1.23810e+04 1.97430e+01 4.61804e+01 -9.11112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52017e+04 -1.54107e+04 -1.26059e+05 3.16366e+04 -9.44228e+04 Temperature Pressure (bar) Constr. rmsd 3.02620e+02 -9.94686e-01 2.00394e-04 DD step 677499 load imb.: force 20.5% Step Time Lambda 677500 13550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00483e+03 1.21528e+04 3.95059e+01 5.30123e+01 -9.05442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43870e+04 -1.50932e+04 -1.24774e+05 3.18426e+04 -9.29316e+04 Temperature Pressure (bar) Constr. rmsd 3.04590e+02 -2.36872e+01 2.03497e-04 DD step 677999 load imb.: force 18.0% Step Time Lambda 678000 13560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10391e+03 1.21217e+04 3.66903e+01 5.55176e+01 -9.09397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45607e+04 -1.51864e+04 -1.25369e+05 3.15538e+04 -9.38151e+04 Temperature Pressure (bar) Constr. rmsd 3.01827e+02 1.00545e+01 1.94082e-04 DD step 678499 load imb.: force 17.1% Step Time Lambda 678500 13570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90724e+03 1.23113e+04 3.23266e+01 5.98167e+01 -9.12145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45790e+04 -1.53227e+04 -1.25805e+05 3.11775e+04 -9.46280e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 -7.53667e+01 1.87642e-04 DD step 678999 load imb.: force 18.9% Step Time Lambda 679000 13580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06040e+03 1.21793e+04 2.86279e+01 6.99128e+01 -9.14158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45654e+04 -1.53121e+04 -1.25955e+05 3.11052e+04 -9.48499e+04 Temperature Pressure (bar) Constr. rmsd 2.97536e+02 -4.05722e+01 1.97044e-04 DD step 679499 load imb.: force 21.0% Step Time Lambda 679500 13590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01114e+03 1.22985e+04 2.71817e+01 5.79487e+01 -9.11129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49043e+04 -1.52864e+04 -1.25909e+05 3.13960e+04 -9.45129e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 1.36872e+01 1.85519e-04 DD step 679999 load imb.: force 20.8% Step Time Lambda 680000 13600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97287e+03 1.22140e+04 5.03171e+01 6.13400e+01 -9.07343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45879e+04 -1.51135e+04 -1.25137e+05 3.10305e+04 -9.41066e+04 Temperature Pressure (bar) Constr. rmsd 2.96822e+02 1.02248e+02 1.94797e-04 DD step 680499 load imb.: force 22.5% Step Time Lambda 680500 13610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99960e+03 1.23139e+04 2.54642e+01 5.24329e+01 -9.10528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42892e+04 -1.51708e+04 -1.25121e+05 3.12012e+04 -9.39202e+04 Temperature Pressure (bar) Constr. rmsd 2.98454e+02 2.01555e+01 1.94912e-04 DD step 680999 load imb.: force 19.9% Step Time Lambda 681000 13620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08250e+03 1.22949e+04 2.06979e+01 5.52367e+01 -9.08595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46650e+04 -1.53752e+04 -1.25446e+05 3.14861e+04 -9.39602e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 -4.80454e+01 1.89644e-04 DD step 681499 load imb.: force 18.1% Step Time Lambda 681500 13630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06806e+03 1.21079e+04 2.98712e+01 6.35061e+01 -9.08860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47930e+04 -1.51920e+04 -1.25602e+05 3.13030e+04 -9.42986e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 2.20056e+01 1.89179e-04 DD step 681999 load imb.: force 22.6% Step Time Lambda 682000 13640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96615e+03 1.22450e+04 3.38932e+01 5.41797e+01 -9.10852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48531e+04 -1.52212e+04 -1.25860e+05 3.17770e+04 -9.40833e+04 Temperature Pressure (bar) Constr. rmsd 3.03963e+02 -5.62893e+01 1.94588e-04 DD step 682499 load imb.: force 18.9% Step Time Lambda 682500 13650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03288e+03 1.21121e+04 3.41850e+01 5.30558e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47831e+04 -1.51733e+04 -1.25786e+05 3.15919e+04 -9.41944e+04 Temperature Pressure (bar) Constr. rmsd 3.02192e+02 -1.93897e+01 1.94200e-04 DD step 682999 load imb.: force 24.1% Step Time Lambda 683000 13660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03747e+03 1.22370e+04 3.92721e+01 4.13793e+01 -9.05871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49379e+04 -1.53142e+04 -1.25484e+05 3.16532e+04 -9.38309e+04 Temperature Pressure (bar) Constr. rmsd 3.02778e+02 -2.83241e+01 2.00500e-04 DD step 683499 load imb.: force 23.2% Step Time Lambda 683500 13670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99283e+03 1.22789e+04 2.48133e+01 7.91236e+01 -9.14542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44596e+04 -1.51574e+04 -1.25696e+05 3.13845e+04 -9.43110e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -5.55617e+01 1.93147e-04 DD step 683999 load imb.: force 19.4% Step Time Lambda 684000 13680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98755e+03 1.21986e+04 1.59467e+01 5.70580e+01 -9.08229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48628e+04 -1.51869e+04 -1.25613e+05 3.12967e+04 -9.43167e+04 Temperature Pressure (bar) Constr. rmsd 2.99368e+02 4.26576e+01 1.99896e-04 DD step 684499 load imb.: force 20.6% Step Time Lambda 684500 13690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13564e+03 1.22096e+04 3.18053e+01 7.56757e+01 -9.12362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48429e+04 -1.51005e+04 -1.25727e+05 3.10145e+04 -9.47123e+04 Temperature Pressure (bar) Constr. rmsd 2.96669e+02 -1.64373e+01 1.86658e-04 DD step 684999 load imb.: force 19.5% Step Time Lambda 685000 13700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20561e+03 1.22151e+04 4.03981e+01 7.67888e+01 -9.14235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40894e+04 -1.51024e+04 -1.25077e+05 3.14750e+04 -9.36024e+04 Temperature Pressure (bar) Constr. rmsd 3.01074e+02 -3.50247e+01 2.02676e-04 DD step 685499 load imb.: force 19.9% Step Time Lambda 685500 13710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11022e+03 1.21779e+04 3.29791e+01 6.15030e+01 -9.08777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51193e+04 -1.53563e+04 -1.25971e+05 3.14476e+04 -9.45233e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 -2.26866e+01 2.00831e-04 DD step 685999 load imb.: force 21.9% Step Time Lambda 686000 13720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97958e+03 1.23871e+04 4.14385e+01 5.38354e+01 -9.08227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49254e+04 -1.52279e+04 -1.25514e+05 3.18059e+04 -9.37082e+04 Temperature Pressure (bar) Constr. rmsd 3.04238e+02 -4.95792e+01 2.01266e-04 DD step 686499 load imb.: force 21.0% Step Time Lambda 686500 13730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15214e+03 1.23022e+04 2.07792e+01 3.23186e+01 -9.12459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49995e+04 -1.52964e+04 -1.26034e+05 3.15200e+04 -9.45143e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 -9.67194e-01 1.85041e-04 DD step 686999 load imb.: force 18.3% Step Time Lambda 687000 13740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14444e+03 1.23020e+04 4.30348e+01 4.95451e+01 -9.12682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42756e+04 -1.52486e+04 -1.25253e+05 3.16055e+04 -9.36479e+04 Temperature Pressure (bar) Constr. rmsd 3.02322e+02 -6.03900e+01 1.96604e-04 DD step 687499 load imb.: force 20.0% Step Time Lambda 687500 13750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20110e+03 1.23918e+04 3.85401e+01 9.07485e+01 -9.09780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49776e+04 -1.54706e+04 -1.25704e+05 3.14889e+04 -9.42151e+04 Temperature Pressure (bar) Constr. rmsd 3.01207e+02 2.01211e+01 2.03667e-04 DD step 687999 load imb.: force 18.8% Step Time Lambda 688000 13760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08830e+03 1.22125e+04 2.42917e+01 7.43606e+01 -9.09868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49661e+04 -1.52986e+04 -1.25852e+05 3.11709e+04 -9.46811e+04 Temperature Pressure (bar) Constr. rmsd 2.98165e+02 2.24400e+01 1.97424e-04 DD step 688499 load imb.: force 19.8% Step Time Lambda 688500 13770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06875e+03 1.24164e+04 4.27509e+01 6.81772e+01 -9.09482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46837e+04 -1.51755e+04 -1.25211e+05 3.13243e+04 -9.38870e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 -4.98944e+01 2.09182e-04 DD step 688999 load imb.: force 19.1% Step Time Lambda 689000 13780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00246e+03 1.22607e+04 4.26876e+01 6.47647e+01 -9.11950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50643e+04 -1.52593e+04 -1.26148e+05 3.18142e+04 -9.43338e+04 Temperature Pressure (bar) Constr. rmsd 3.04318e+02 -8.70080e+01 1.98509e-04 DD step 689499 load imb.: force 18.9% Step Time Lambda 689500 13790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13078e+03 1.21809e+04 3.97622e+01 7.29162e+01 -9.07350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43866e+04 -1.52855e+04 -1.24983e+05 3.18467e+04 -9.31360e+04 Temperature Pressure (bar) Constr. rmsd 3.04629e+02 -7.43948e+00 1.99890e-04 DD step 689999 load imb.: force 17.8% Step Time Lambda 690000 13800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05230e+03 1.24745e+04 3.68179e+01 6.26807e+01 -9.03884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52287e+04 -1.53483e+04 -1.25339e+05 3.17683e+04 -9.35708e+04 Temperature Pressure (bar) Constr. rmsd 3.03879e+02 1.08988e+02 2.00129e-04 DD step 690499 load imb.: force 20.9% Step Time Lambda 690500 13810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10411e+03 1.24127e+04 3.24913e+01 3.69354e+01 -9.08127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52156e+04 -1.53326e+04 -1.25775e+05 3.15651e+04 -9.42095e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 -1.12216e+02 2.01677e-04 DD step 690999 load imb.: force 20.9% Step Time Lambda 691000 13820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.70242e+03 1.24701e+04 3.57316e+01 7.53909e+01 -9.14809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46335e+04 -1.53626e+04 -1.26193e+05 3.15044e+04 -9.46890e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 -4.96525e+01 1.88229e-04 DD step 691499 load imb.: force 22.4% Step Time Lambda 691500 13830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99762e+03 1.23229e+04 2.88977e+01 5.31329e+01 -9.09975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50426e+04 -1.54114e+04 -1.26049e+05 3.15263e+04 -9.45226e+04 Temperature Pressure (bar) Constr. rmsd 3.01565e+02 1.75904e+01 1.96918e-04 DD step 691999 load imb.: force 17.7% Step Time Lambda 692000 13840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97491e+03 1.23155e+04 3.57062e+01 7.03522e+01 -9.12344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48067e+04 -1.51880e+04 -1.25833e+05 3.11783e+04 -9.46542e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 5.09568e+01 1.95008e-04 DD step 692499 load imb.: force 23.5% Step Time Lambda 692500 13850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02598e+03 1.23337e+04 5.75923e+01 6.49936e+01 -9.11321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45008e+04 -1.53712e+04 -1.25522e+05 3.11066e+04 -9.44152e+04 Temperature Pressure (bar) Constr. rmsd 2.97550e+02 -2.38060e+01 1.91405e-04 DD step 692999 load imb.: force 18.7% Step Time Lambda 693000 13860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27258e+03 1.22685e+04 4.01361e+01 6.52094e+01 -9.20843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47660e+04 -1.53455e+04 -1.26549e+05 3.12150e+04 -9.53344e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 -8.65200e+01 2.05015e-04 DD step 693499 load imb.: force 19.6% Step Time Lambda 693500 13870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98556e+03 1.23394e+04 3.29836e+01 4.09448e+01 -9.07391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46836e+04 -1.51084e+04 -1.25132e+05 3.17036e+04 -9.34287e+04 Temperature Pressure (bar) Constr. rmsd 3.03260e+02 -2.14526e+01 2.05016e-04 DD step 693999 load imb.: force 18.0% Step Time Lambda 694000 13880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05537e+03 1.22487e+04 4.38642e+01 6.14057e+01 -9.11035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47005e+04 -1.54036e+04 -1.25798e+05 3.15653e+04 -9.42330e+04 Temperature Pressure (bar) Constr. rmsd 3.01937e+02 9.95091e+00 1.96511e-04 DD step 694499 load imb.: force 17.4% Step Time Lambda 694500 13890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01687e+03 1.23703e+04 2.91810e+01 6.63946e+01 -9.16064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47796e+04 -1.52412e+04 -1.26145e+05 3.10177e+04 -9.51268e+04 Temperature Pressure (bar) Constr. rmsd 2.96700e+02 -2.44143e+01 1.95581e-04 DD step 694999 load imb.: force 24.6% Step Time Lambda 695000 13900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20282e+03 1.21509e+04 4.51624e+01 8.00503e+01 -9.16760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41107e+04 -1.52005e+04 -1.25508e+05 3.10375e+04 -9.44707e+04 Temperature Pressure (bar) Constr. rmsd 2.96889e+02 -7.25586e+01 1.96514e-04 DD step 695499 load imb.: force 17.3% Step Time Lambda 695500 13910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05485e+03 1.24658e+04 3.93575e+01 6.31980e+01 -9.06292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52503e+04 -1.54226e+04 -1.25679e+05 3.17084e+04 -9.39705e+04 Temperature Pressure (bar) Constr. rmsd 3.03306e+02 -3.48507e+00 1.96806e-04 DD step 695999 load imb.: force 16.6% Step Time Lambda 696000 13920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09919e+03 1.24055e+04 1.86210e+01 4.98939e+01 -9.04986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47160e+04 -1.52689e+04 -1.24910e+05 3.14184e+04 -9.34918e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 -7.84467e-01 2.00494e-04 DD step 696499 load imb.: force 21.3% Step Time Lambda 696500 13930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22038e+03 1.21767e+04 2.47040e+01 7.42750e+01 -9.06526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46987e+04 -1.52609e+04 -1.25116e+05 3.13057e+04 -9.38105e+04 Temperature Pressure (bar) Constr. rmsd 2.99454e+02 3.04178e+01 2.03955e-04 DD step 696999 load imb.: force 18.3% Step Time Lambda 697000 13940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99286e+03 1.20566e+04 2.57868e+01 5.21929e+01 -9.07945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44501e+04 -1.50448e+04 -1.25162e+05 3.13950e+04 -9.37670e+04 Temperature Pressure (bar) Constr. rmsd 3.00309e+02 -2.27124e+00 1.98488e-04 DD step 697499 load imb.: force 21.9% Step Time Lambda 697500 13950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11850e+03 1.23874e+04 4.71764e+01 5.59924e+01 -9.13959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44327e+04 -1.52979e+04 -1.25518e+05 3.15456e+04 -9.39719e+04 Temperature Pressure (bar) Constr. rmsd 3.01749e+02 -4.45225e+01 1.96435e-04 DD step 697999 load imb.: force 22.9% Step Time Lambda 698000 13960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22304e+03 1.22254e+04 2.30038e+01 3.11761e+01 -9.09894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44978e+04 -1.53882e+04 -1.25373e+05 3.10494e+04 -9.43234e+04 Temperature Pressure (bar) Constr. rmsd 2.97003e+02 3.17347e+01 1.82637e-04 DD step 698499 load imb.: force 20.9% Step Time Lambda 698500 13970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14432e+03 1.23670e+04 2.61997e+01 6.64848e+01 -9.10145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51908e+04 -1.52654e+04 -1.25867e+05 3.16231e+04 -9.42435e+04 Temperature Pressure (bar) Constr. rmsd 3.02490e+02 1.49792e+02 1.90688e-04 DD step 698999 load imb.: force 23.7% Step Time Lambda 699000 13980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88863e+03 1.20533e+04 3.16066e+01 8.89334e+01 -9.06363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43931e+04 -1.50666e+04 -1.25033e+05 3.14812e+04 -9.35522e+04 Temperature Pressure (bar) Constr. rmsd 3.01133e+02 1.06411e+01 1.81142e-04 DD step 699499 load imb.: force 18.9% Step Time Lambda 699500 13990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03533e+03 1.22236e+04 3.37482e+01 8.10791e+01 -9.12500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50106e+04 -1.52809e+04 -1.26168e+05 3.14286e+04 -9.47392e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 4.68999e+01 1.93009e-04 DD step 699999 load imb.: force 27.2% Step Time Lambda 700000 14000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07102e+03 1.21631e+04 3.26129e+01 7.40203e+01 -9.08263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46629e+04 -1.52936e+04 -1.25442e+05 3.13295e+04 -9.41125e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 4.39340e+01 1.89966e-04 DD step 700499 load imb.: force 18.4% Step Time Lambda 700500 14010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25771e+03 1.22631e+04 2.11140e+01 7.00575e+01 -9.14141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48743e+04 -1.53620e+04 -1.26038e+05 3.16984e+04 -9.43400e+04 Temperature Pressure (bar) Constr. rmsd 3.03210e+02 1.92612e+01 2.03844e-04 DD step 700999 load imb.: force 21.7% Step Time Lambda 701000 14020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19632e+03 1.22193e+04 3.40538e+01 5.51924e+01 -9.13120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43392e+04 -1.52105e+04 -1.25357e+05 3.16398e+04 -9.37171e+04 Temperature Pressure (bar) Constr. rmsd 3.02650e+02 -7.80671e+01 1.97367e-04 DD step 701499 load imb.: force 20.9% Step Time Lambda 701500 14030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97489e+03 1.24426e+04 2.96427e+01 7.15440e+01 -9.07640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56074e+04 -1.52546e+04 -1.26107e+05 3.13665e+04 -9.47408e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 6.99527e+01 1.91247e-04 DD step 701999 load imb.: force 21.2% Step Time Lambda 702000 14040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27937e+03 1.24500e+04 4.29421e+01 5.33024e+01 -9.17111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48761e+04 -1.52537e+04 -1.26015e+05 3.13330e+04 -9.46823e+04 Temperature Pressure (bar) Constr. rmsd 2.99715e+02 3.64159e+01 2.03538e-04 DD step 702499 load imb.: force 25.1% Step Time Lambda 702500 14050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96593e+03 1.23537e+04 2.31033e+01 5.66437e+01 -9.11294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50638e+04 -1.52570e+04 -1.26051e+05 3.17645e+04 -9.42863e+04 Temperature Pressure (bar) Constr. rmsd 3.03843e+02 -4.16048e+01 1.99392e-04 DD step 702999 load imb.: force 23.1% Step Time Lambda 703000 14060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12816e+03 1.22994e+04 5.26953e+01 4.71498e+01 -9.14057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45045e+04 -1.53597e+04 -1.25742e+05 3.11339e+04 -9.46086e+04 Temperature Pressure (bar) Constr. rmsd 2.97811e+02 -1.48112e+01 1.93789e-04 DD step 703499 load imb.: force 20.0% Step Time Lambda 703500 14070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06588e+03 1.22126e+04 4.32108e+01 4.80467e+01 -9.10754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44622e+04 -1.52032e+04 -1.25371e+05 3.11446e+04 -9.42265e+04 Temperature Pressure (bar) Constr. rmsd 2.97913e+02 -2.03169e+01 1.99886e-04 DD step 703999 load imb.: force 18.2% Step Time Lambda 704000 14080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00435e+03 1.23710e+04 4.60673e+01 4.98022e+01 -9.17927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46413e+04 -1.52260e+04 -1.26189e+05 3.11773e+04 -9.50115e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 -2.54078e+00 1.91770e-04 DD step 704499 load imb.: force 19.3% Step Time Lambda 704500 14090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20932e+03 1.23695e+04 3.26183e+01 6.06917e+01 -9.20206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46118e+04 -1.54237e+04 -1.26384e+05 3.10348e+04 -9.53491e+04 Temperature Pressure (bar) Constr. rmsd 2.96863e+02 -4.09418e+00 1.97991e-04 DD step 704999 load imb.: force 18.1% Step Time Lambda 705000 14100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10924e+03 1.22158e+04 4.84161e+01 4.15647e+01 -9.10504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50404e+04 -1.53500e+04 -1.26026e+05 3.11258e+04 -9.49000e+04 Temperature Pressure (bar) Constr. rmsd 2.97733e+02 7.42045e+01 1.91032e-04 DD step 705499 load imb.: force 19.9% Step Time Lambda 705500 14110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09029e+03 1.20908e+04 5.28094e+01 6.11003e+01 -9.10958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48778e+04 -1.51891e+04 -1.25868e+05 3.13710e+04 -9.44968e+04 Temperature Pressure (bar) Constr. rmsd 3.00079e+02 7.66188e+01 1.94242e-04 DD step 705999 load imb.: force 20.0% Step Time Lambda 706000 14120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00919e+03 1.22184e+04 3.04260e+01 6.03774e+01 -9.07305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45059e+04 -1.52010e+04 -1.25119e+05 3.15224e+04 -9.35965e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 -5.73806e+01 1.94747e-04 DD step 706499 load imb.: force 18.3% Step Time Lambda 706500 14130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07490e+03 1.22786e+04 3.90638e+01 5.20261e+01 -9.06405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45658e+04 -1.52650e+04 -1.25027e+05 3.14036e+04 -9.36232e+04 Temperature Pressure (bar) Constr. rmsd 3.00391e+02 3.58125e+01 1.99564e-04 DD step 706999 load imb.: force 20.2% Step Time Lambda 707000 14140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02846e+03 1.23918e+04 3.48323e+01 7.58118e+01 -9.11220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52533e+04 -1.52299e+04 -1.26074e+05 3.15287e+04 -9.45455e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 2.78698e+01 1.89503e-04 DD step 707499 load imb.: force 19.2% Step Time Lambda 707500 14150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12111e+03 1.22103e+04 4.20510e+01 5.67911e+01 -9.10554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52241e+04 -1.53984e+04 -1.26248e+05 3.15123e+04 -9.47353e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 -7.50016e+01 1.97995e-04 DD step 707999 load imb.: force 21.3% Step Time Lambda 708000 14160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05627e+03 1.24108e+04 2.12360e+01 5.00437e+01 -9.07809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48532e+04 -1.53359e+04 -1.25432e+05 3.11896e+04 -9.42421e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 4.91863e+01 1.95245e-04 DD step 708499 load imb.: force 21.3% Step Time Lambda 708500 14170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10137e+03 1.21739e+04 3.53662e+01 7.41615e+01 -9.09505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42459e+04 -1.51266e+04 -1.24938e+05 3.16317e+04 -9.33064e+04 Temperature Pressure (bar) Constr. rmsd 3.02572e+02 3.65155e+01 2.02993e-04 DD step 708999 load imb.: force 20.1% Step Time Lambda 709000 14180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09533e+03 1.20612e+04 4.60878e+01 4.74995e+01 -9.09047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51617e+04 -1.52496e+04 -1.26066e+05 3.14203e+04 -9.46455e+04 Temperature Pressure (bar) Constr. rmsd 3.00550e+02 8.53829e+01 1.96761e-04 DD step 709499 load imb.: force 24.5% Step Time Lambda 709500 14190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88093e+03 1.22064e+04 3.61185e+01 6.89274e+01 -9.12703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46450e+04 -1.52051e+04 -1.25928e+05 3.13027e+04 -9.46253e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 -4.33086e+00 1.86409e-04 DD step 709999 load imb.: force 18.7% Step Time Lambda 710000 14200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93155e+03 1.22341e+04 2.48678e+01 3.69936e+01 -9.11788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50241e+04 -1.52228e+04 -1.26198e+05 3.16078e+04 -9.45904e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 7.60466e+00 2.07806e-04 DD step 710499 load imb.: force 18.9% Step Time Lambda 710500 14210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13688e+03 1.22299e+04 4.36426e+01 4.03601e+01 -9.03684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49885e+04 -1.53623e+04 -1.25268e+05 3.18845e+04 -9.33840e+04 Temperature Pressure (bar) Constr. rmsd 3.04991e+02 -2.80042e+01 2.04600e-04 DD step 710999 load imb.: force 18.1% Step Time Lambda 711000 14220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00410e+03 1.23356e+04 2.99498e+01 7.12369e+01 -9.12316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53006e+04 -1.52365e+04 -1.26328e+05 3.13559e+04 -9.49719e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 5.29292e+00 1.83880e-04 DD step 711499 load imb.: force 21.6% Step Time Lambda 711500 14230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89964e+03 1.21118e+04 2.85665e+01 4.28922e+01 -9.04323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50800e+04 -1.51508e+04 -1.25580e+05 3.15319e+04 -9.40484e+04 Temperature Pressure (bar) Constr. rmsd 3.01618e+02 5.32710e+01 1.84748e-04 DD step 711999 load imb.: force 16.8% Step Time Lambda 712000 14240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99545e+03 1.21222e+04 3.82025e+01 7.01788e+01 -9.11388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49531e+04 -1.50512e+04 -1.25917e+05 3.14878e+04 -9.44292e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 -8.00006e-02 1.97404e-04 DD step 712499 load imb.: force 18.7% Step Time Lambda 712500 14250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19080e+03 1.24218e+04 2.89401e+01 5.59293e+01 -9.13963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52463e+04 -1.52528e+04 -1.26198e+05 3.13031e+04 -9.48949e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 8.29576e+01 1.86830e-04 DD step 712999 load imb.: force 19.4% Step Time Lambda 713000 14260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01370e+03 1.23642e+04 4.71746e+01 8.96023e+01 -9.05363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50089e+04 -1.54052e+04 -1.25436e+05 3.10556e+04 -9.43802e+04 Temperature Pressure (bar) Constr. rmsd 2.97061e+02 -1.21357e+01 1.82512e-04 DD step 713499 load imb.: force 20.4% Step Time Lambda 713500 14270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85113e+03 1.23175e+04 4.73134e+01 7.46142e+01 -9.14337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47720e+04 -1.52327e+04 -1.26148e+05 3.15440e+04 -9.46037e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 1.14878e+01 1.95163e-04 DD step 713999 load imb.: force 22.4% Step Time Lambda 714000 14280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97336e+03 1.21888e+04 3.25335e+01 8.26368e+01 -9.09278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51747e+04 -1.52229e+04 -1.26048e+05 3.10762e+04 -9.49719e+04 Temperature Pressure (bar) Constr. rmsd 2.97259e+02 8.46649e+01 1.93160e-04 DD step 714499 load imb.: force 21.8% Step Time Lambda 714500 14290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10066e+03 1.25287e+04 2.45107e+01 7.75345e+01 -9.11587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46842e+04 -1.53895e+04 -1.25501e+05 3.06484e+04 -9.48526e+04 Temperature Pressure (bar) Constr. rmsd 2.93167e+02 2.60695e+01 1.94273e-04 DD step 714999 load imb.: force 20.3% Step Time Lambda 715000 14300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17657e+03 1.22414e+04 2.34774e+01 5.75575e+01 -9.08477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46927e+04 -1.52447e+04 -1.25286e+05 3.12036e+04 -9.40824e+04 Temperature Pressure (bar) Constr. rmsd 2.98478e+02 9.68082e+00 1.95336e-04 DD step 715499 load imb.: force 20.8% Step Time Lambda 715500 14310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07653e+03 1.20392e+04 2.20124e+01 7.77902e+01 -9.13788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44310e+04 -1.53108e+04 -1.25905e+05 3.12565e+04 -9.46486e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 -2.17455e+01 2.08061e-04 DD step 715999 load imb.: force 20.5% Step Time Lambda 716000 14320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99907e+03 1.23445e+04 2.91521e+01 5.44236e+01 -9.13147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45967e+04 -1.51912e+04 -1.25676e+05 3.09828e+04 -9.46927e+04 Temperature Pressure (bar) Constr. rmsd 2.96366e+02 2.51180e+01 1.90491e-04 DD step 716499 load imb.: force 23.7% Step Time Lambda 716500 14330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95394e+03 1.20354e+04 2.26047e+01 5.02434e+01 -9.12438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46042e+04 -1.51861e+04 -1.25972e+05 3.13911e+04 -9.45808e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 5.72527e+01 2.03009e-04 DD step 716999 load imb.: force 18.9% Step Time Lambda 717000 14340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87668e+03 1.22098e+04 1.91502e+01 6.06486e+01 -9.09981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49312e+04 -1.51387e+04 -1.25902e+05 3.11835e+04 -9.47182e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 -7.94404e+00 1.94577e-04 DD step 717499 load imb.: force 19.7% Step Time Lambda 717500 14350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97440e+03 1.23205e+04 2.72039e+01 6.11760e+01 -9.10024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45906e+04 -1.51275e+04 -1.25337e+05 3.12341e+04 -9.41032e+04 Temperature Pressure (bar) Constr. rmsd 2.98769e+02 -3.22427e+01 1.93089e-04 DD step 717999 load imb.: force 19.0% Step Time Lambda 718000 14360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90487e+03 1.21833e+04 3.40424e+01 8.42097e+01 -9.11553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46349e+04 -1.51274e+04 -1.25711e+05 3.16016e+04 -9.41095e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 9.26572e+01 1.95222e-04 DD step 718499 load imb.: force 20.0% Step Time Lambda 718500 14370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81659e+03 1.23191e+04 3.27527e+01 6.82932e+01 -9.14355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48142e+04 -1.52941e+04 -1.26307e+05 3.12636e+04 -9.50435e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 -4.95919e+00 1.86746e-04 DD step 718999 load imb.: force 20.9% Step Time Lambda 719000 14380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05327e+03 1.22280e+04 2.87959e+01 4.24955e+01 -9.06703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50161e+04 -1.52506e+04 -1.25584e+05 3.17604e+04 -9.38239e+04 Temperature Pressure (bar) Constr. rmsd 3.03804e+02 1.30711e+02 1.95598e-04 DD step 719499 load imb.: force 21.4% Step Time Lambda 719500 14390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90530e+03 1.23045e+04 2.29391e+01 5.96223e+01 -9.06914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54063e+04 -1.52466e+04 -1.26052e+05 3.12652e+04 -9.47868e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 9.81417e+01 2.08288e-04 DD step 719999 load imb.: force 21.6% Step Time Lambda 720000 14400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09707e+03 1.24016e+04 4.45529e+01 6.70128e+01 -9.05565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51220e+04 -1.52430e+04 -1.25311e+05 3.13049e+04 -9.40064e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 6.66655e+01 2.02662e-04 DD step 720499 load imb.: force 20.4% Step Time Lambda 720500 14410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13946e+03 1.22243e+04 2.73545e+01 5.12318e+01 -9.05417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46210e+04 -1.53050e+04 -1.25025e+05 3.10358e+04 -9.39895e+04 Temperature Pressure (bar) Constr. rmsd 2.96873e+02 -4.54405e+01 1.82996e-04 DD step 720999 load imb.: force 19.7% Step Time Lambda 721000 14420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99357e+03 1.24419e+04 3.40667e+01 5.48145e+01 -9.07098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52348e+04 -1.52389e+04 -1.25659e+05 3.16099e+04 -9.40493e+04 Temperature Pressure (bar) Constr. rmsd 3.02364e+02 6.97242e+01 1.95423e-04 DD step 721499 load imb.: force 18.0% Step Time Lambda 721500 14430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91639e+03 1.21012e+04 3.46478e+01 6.33486e+01 -9.10496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45117e+04 -1.51188e+04 -1.25565e+05 3.18848e+04 -9.36797e+04 Temperature Pressure (bar) Constr. rmsd 3.04994e+02 -5.16006e+01 1.92912e-04 DD step 721999 load imb.: force 19.2% Step Time Lambda 722000 14440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03233e+03 1.21909e+04 2.68078e+01 7.12093e+01 -9.05804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44895e+04 -1.53040e+04 -1.25053e+05 3.16076e+04 -9.34452e+04 Temperature Pressure (bar) Constr. rmsd 3.02342e+02 -2.08443e+01 2.02882e-04 DD step 722499 load imb.: force 21.0% Step Time Lambda 722500 14450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11391e+03 1.22621e+04 3.84915e+01 6.40787e+01 -9.12408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51697e+04 -1.52742e+04 -1.26206e+05 3.10804e+04 -9.51256e+04 Temperature Pressure (bar) Constr. rmsd 2.97299e+02 2.93081e+00 1.87453e-04 DD step 722999 load imb.: force 19.8% Step Time Lambda 723000 14460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00812e+03 1.23059e+04 3.20528e+01 5.22910e+01 -9.13476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46022e+04 -1.52944e+04 -1.25846e+05 3.11746e+04 -9.46713e+04 Temperature Pressure (bar) Constr. rmsd 2.98200e+02 -1.78651e+01 1.90384e-04 DD step 723499 load imb.: force 22.0% Step Time Lambda 723500 14470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23750e+03 1.23654e+04 4.68155e+01 8.37792e+01 -9.05650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57786e+04 -1.54845e+04 -1.26095e+05 3.11971e+04 -9.48974e+04 Temperature Pressure (bar) Constr. rmsd 2.98416e+02 9.22413e+01 1.96222e-04 DD step 723999 load imb.: force 17.8% Step Time Lambda 724000 14480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13835e+03 1.24090e+04 3.09202e+01 5.76194e+01 -9.07844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48589e+04 -1.53413e+04 -1.25349e+05 3.14361e+04 -9.39127e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 -4.11700e+01 2.20456e-04 DD step 724499 load imb.: force 22.3% Step Time Lambda 724500 14490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97237e+03 1.23253e+04 3.54888e+01 7.57722e+01 -9.13829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48153e+04 -1.54933e+04 -1.26282e+05 3.20697e+04 -9.42128e+04 Temperature Pressure (bar) Constr. rmsd 3.06763e+02 -2.52561e+01 2.08966e-04 DD step 724999 load imb.: force 17.2% Step Time Lambda 725000 14500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04763e+03 1.21593e+04 2.47591e+01 5.99404e+01 -9.09423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46684e+04 -1.52402e+04 -1.25559e+05 3.17695e+04 -9.37898e+04 Temperature Pressure (bar) Constr. rmsd 3.03891e+02 3.89982e+01 2.04466e-04 DD step 725499 load imb.: force 20.6% Step Time Lambda 725500 14510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22011e+03 1.23534e+04 3.46158e+01 6.98968e+01 -9.12754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46979e+04 -1.53553e+04 -1.25650e+05 3.14035e+04 -9.42470e+04 Temperature Pressure (bar) Constr. rmsd 3.00390e+02 -3.09021e+01 1.97219e-04 DD step 725999 load imb.: force 18.0% Step Time Lambda 726000 14520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08372e+03 1.24266e+04 3.78174e+01 5.42155e+01 -9.06039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49815e+04 -1.53522e+04 -1.25335e+05 3.20848e+04 -9.32504e+04 Temperature Pressure (bar) Constr. rmsd 3.06906e+02 1.29920e+00 2.00792e-04 DD step 726499 load imb.: force 19.4% Step Time Lambda 726500 14530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21471e+03 1.22810e+04 3.76774e+01 6.69317e+01 -9.14519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48078e+04 -1.53204e+04 -1.25980e+05 3.16055e+04 -9.43743e+04 Temperature Pressure (bar) Constr. rmsd 3.02322e+02 9.74107e+00 1.94900e-04 DD step 726999 load imb.: force 17.3% Step Time Lambda 727000 14540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06517e+03 1.19492e+04 3.31826e+01 5.18109e+01 -9.08022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40887e+04 -1.51584e+04 -1.24950e+05 3.13011e+04 -9.36488e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 8.26321e+01 1.88920e-04 DD step 727499 load imb.: force 17.0% Step Time Lambda 727500 14550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92627e+03 1.21942e+04 3.77011e+01 5.30301e+01 -9.12732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43427e+04 -1.52657e+04 -1.25670e+05 3.17549e+04 -9.39155e+04 Temperature Pressure (bar) Constr. rmsd 3.03751e+02 1.63062e+01 1.97443e-04 DD step 727999 load imb.: force 21.6% Step Time Lambda 728000 14560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91532e+03 1.23508e+04 3.50426e+01 4.84678e+01 -9.07521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51134e+04 -1.52672e+04 -1.25783e+05 3.11360e+04 -9.46470e+04 Temperature Pressure (bar) Constr. rmsd 2.97831e+02 1.11948e+01 2.07061e-04 DD step 728499 load imb.: force 20.8% Step Time Lambda 728500 14570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03377e+03 1.22343e+04 3.27281e+01 6.40034e+01 -9.11300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48397e+04 -1.53060e+04 -1.25911e+05 3.14498e+04 -9.44611e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 -2.24023e+01 2.01123e-04 DD step 728999 load imb.: force 18.0% Step Time Lambda 729000 14580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13471e+03 1.24343e+04 2.82518e+01 5.96400e+01 -9.13785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51837e+04 -1.52231e+04 -1.26128e+05 3.11754e+04 -9.49530e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 -4.86430e+01 2.04605e-04 DD step 729499 load imb.: force 18.0% Step Time Lambda 729500 14590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08568e+03 1.23221e+04 3.44049e+01 9.85345e+01 -9.03712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52838e+04 -1.54516e+04 -1.25566e+05 3.10615e+04 -9.45043e+04 Temperature Pressure (bar) Constr. rmsd 2.97118e+02 -1.34217e+01 1.99548e-04 DD step 729999 load imb.: force 22.1% Step Time Lambda 730000 14600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90920e+03 1.22254e+04 2.46878e+01 7.56484e+01 -9.12158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51593e+04 -1.52668e+04 -1.26407e+05 3.11808e+04 -9.52261e+04 Temperature Pressure (bar) Constr. rmsd 2.98260e+02 2.42004e+01 2.00839e-04 DD step 730499 load imb.: force 21.3% Step Time Lambda 730500 14610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19408e+03 1.22852e+04 2.36275e+01 6.44309e+01 -9.14728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45701e+04 -1.52907e+04 -1.25766e+05 3.15535e+04 -9.42126e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 -6.62656e+01 2.00234e-04 DD step 730999 load imb.: force 22.3% Step Time Lambda 731000 14620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07218e+03 1.23136e+04 3.13565e+01 6.16399e+01 -9.18075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51592e+04 -1.53257e+04 -1.26814e+05 3.09981e+04 -9.58156e+04 Temperature Pressure (bar) Constr. rmsd 2.96512e+02 1.22656e+01 1.97013e-04 DD step 731499 load imb.: force 22.4% Step Time Lambda 731500 14630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99928e+03 1.22684e+04 4.80524e+01 5.52037e+01 -9.10087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53016e+04 -1.52784e+04 -1.26218e+05 3.12510e+04 -9.49669e+04 Temperature Pressure (bar) Constr. rmsd 2.98931e+02 -2.04954e+01 1.95823e-04 DD step 731999 load imb.: force 24.7% Step Time Lambda 732000 14640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11431e+03 1.23096e+04 1.13950e+01 5.62090e+01 -9.10080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49266e+04 -1.53014e+04 -1.25745e+05 3.11063e+04 -9.46383e+04 Temperature Pressure (bar) Constr. rmsd 2.97547e+02 -1.87281e+01 1.99582e-04 DD step 732499 load imb.: force 18.4% Step Time Lambda 732500 14650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04502e+03 1.23087e+04 3.23394e+01 5.39137e+01 -9.08043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52131e+04 -1.52136e+04 -1.25791e+05 3.10647e+04 -9.47264e+04 Temperature Pressure (bar) Constr. rmsd 2.97149e+02 -6.72469e+00 2.01167e-04 DD step 732999 load imb.: force 20.7% Step Time Lambda 733000 14660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07814e+03 1.21328e+04 4.51065e+01 6.79026e+01 -9.10097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47316e+04 -1.52469e+04 -1.25664e+05 3.12953e+04 -9.43691e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 2.31229e+01 1.93714e-04 DD step 733499 load imb.: force 22.2% Step Time Lambda 733500 14670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13423e+03 1.23657e+04 2.85437e+01 7.04436e+01 -9.07650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52721e+04 -1.53454e+04 -1.25783e+05 3.14896e+04 -9.42939e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 2.07128e+01 1.89792e-04 DD step 733999 load imb.: force 21.7% Step Time Lambda 734000 14680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95748e+03 1.23240e+04 3.38970e+01 6.84121e+01 -9.16980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42548e+04 -1.53152e+04 -1.25884e+05 3.10812e+04 -9.48029e+04 Temperature Pressure (bar) Constr. rmsd 2.97307e+02 -4.06240e+00 2.02605e-04 DD step 734499 load imb.: force 22.5% Step Time Lambda 734500 14690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01140e+03 1.23260e+04 3.19260e+01 7.58216e+01 -9.06862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52386e+04 -1.53202e+04 -1.25800e+05 3.13890e+04 -9.44109e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 4.18573e+01 1.87130e-04 DD step 734999 load imb.: force 19.3% Step Time Lambda 735000 14700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29577e+03 1.21857e+04 2.57851e+01 6.72932e+01 -9.14608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50214e+04 -1.52820e+04 -1.26190e+05 3.15378e+04 -9.46518e+04 Temperature Pressure (bar) Constr. rmsd 3.01675e+02 4.39701e+01 1.89730e-04 DD step 735499 load imb.: force 20.6% Step Time Lambda 735500 14710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06419e+03 1.23435e+04 3.53623e+01 5.96746e+01 -9.12073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43531e+04 -1.51820e+04 -1.25240e+05 3.10946e+04 -9.41451e+04 Temperature Pressure (bar) Constr. rmsd 2.97435e+02 -1.42090e+01 1.85274e-04 DD step 735999 load imb.: force 19.3% Step Time Lambda 736000 14720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05858e+03 1.22330e+04 3.39741e+01 6.79460e+01 -9.16345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43119e+04 -1.52183e+04 -1.25771e+05 3.14658e+04 -9.43054e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 8.24752e+01 1.93515e-04 DD step 736499 load imb.: force 21.3% Step Time Lambda 736500 14730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91187e+03 1.23667e+04 2.20151e+01 5.91410e+01 -9.03825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50489e+04 -1.52777e+04 -1.25349e+05 3.11939e+04 -9.41554e+04 Temperature Pressure (bar) Constr. rmsd 2.98385e+02 -1.11344e+02 1.93513e-04 DD step 736999 load imb.: force 21.8% Step Time Lambda 737000 14740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09402e+03 1.22881e+04 4.60103e+01 6.10589e+01 -9.11827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46278e+04 -1.51618e+04 -1.25483e+05 3.15964e+04 -9.38867e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 8.24651e+01 2.03375e-04 DD step 737499 load imb.: force 18.2% Step Time Lambda 737500 14750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02290e+03 1.24778e+04 2.76473e+01 8.99557e+01 -9.08450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48591e+04 -1.53836e+04 -1.25469e+05 3.14397e+04 -9.40296e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 -6.09521e+01 2.04924e-04 DD step 737999 load imb.: force 22.7% Step Time Lambda 738000 14760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09947e+03 1.22494e+04 2.90142e+01 7.40916e+01 -9.16130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50096e+04 -1.53790e+04 -1.26550e+05 3.13295e+04 -9.52201e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 -4.82515e+01 1.99484e-04 DD step 738499 load imb.: force 22.0% Step Time Lambda 738500 14770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15840e+03 1.23551e+04 2.61222e+01 6.84134e+01 -9.11742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52467e+04 -1.52870e+04 -1.26100e+05 3.13007e+04 -9.47992e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 -1.63534e+01 1.92090e-04 DD step 738999 load imb.: force 17.3% Step Time Lambda 739000 14780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24445e+03 1.21555e+04 3.44867e+01 1.00639e+02 -9.16326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39928e+04 -1.53346e+04 -1.25425e+05 3.10238e+04 -9.44011e+04 Temperature Pressure (bar) Constr. rmsd 2.96758e+02 3.47633e+00 1.90450e-04 DD step 739499 load imb.: force 20.6% Step Time Lambda 739500 14790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99630e+03 1.21351e+04 3.13649e+01 5.40494e+01 -9.14729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46876e+04 -1.52406e+04 -1.26184e+05 3.16055e+04 -9.45788e+04 Temperature Pressure (bar) Constr. rmsd 3.02322e+02 -1.50139e+01 2.07942e-04 DD step 739999 load imb.: force 19.5% Step Time Lambda 740000 14800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95446e+03 1.20585e+04 1.47464e+01 6.48797e+01 -9.08251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40682e+04 -1.51743e+04 -1.24975e+05 3.15518e+04 -9.34232e+04 Temperature Pressure (bar) Constr. rmsd 3.01808e+02 6.12515e+01 1.96692e-04 DD step 740499 load imb.: force 18.2% Step Time Lambda 740500 14810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97522e+03 1.23357e+04 2.41182e+01 5.89059e+01 -9.09885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51981e+04 -1.53793e+04 -1.26172e+05 3.15442e+04 -9.46276e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 2.74526e-01 1.95552e-04 DD step 740999 load imb.: force 18.4% Step Time Lambda 741000 14820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07392e+03 1.21504e+04 1.62416e+01 7.65736e+01 -9.12861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47805e+04 -1.51635e+04 -1.25913e+05 3.10815e+04 -9.48315e+04 Temperature Pressure (bar) Constr. rmsd 2.97310e+02 -5.20635e+00 1.94090e-04 DD step 741499 load imb.: force 21.3% Step Time Lambda 741500 14830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96955e+03 1.22986e+04 2.30452e+01 5.12814e+01 -9.13149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47769e+04 -1.51346e+04 -1.25884e+05 3.13695e+04 -9.45145e+04 Temperature Pressure (bar) Constr. rmsd 3.00065e+02 -9.76278e+01 1.95683e-04 DD step 741999 load imb.: force 21.6% Step Time Lambda 742000 14840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94870e+03 1.20833e+04 2.57745e+01 6.24580e+01 -9.13242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45422e+04 -1.51979e+04 -1.25944e+05 3.14038e+04 -9.45403e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 3.75592e+01 1.94601e-04 DD step 742499 load imb.: force 20.3% Step Time Lambda 742500 14850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99715e+03 1.24409e+04 3.60405e+01 5.03501e+01 -9.06495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54986e+04 -1.53127e+04 -1.25936e+05 3.15376e+04 -9.43988e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 -5.97982e+00 1.94445e-04 DD step 742999 load imb.: force 19.3% Step Time Lambda 743000 14860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03474e+03 1.22655e+04 2.87313e+01 6.51345e+01 -9.09769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53722e+04 -1.51826e+04 -1.26138e+05 3.08211e+04 -9.53165e+04 Temperature Pressure (bar) Constr. rmsd 2.94819e+02 -4.14153e+01 1.87161e-04 DD step 743499 load imb.: force 18.7% Step Time Lambda 743500 14870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12960e+03 1.20706e+04 3.64355e+01 6.26091e+01 -9.08856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43744e+04 -1.51452e+04 -1.25106e+05 3.12267e+04 -9.38792e+04 Temperature Pressure (bar) Constr. rmsd 2.98699e+02 4.23919e+01 1.84270e-04 DD step 743999 load imb.: force 19.8% Step Time Lambda 744000 14880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22965e+03 1.22255e+04 3.23091e+01 7.99916e+01 -9.11255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42623e+04 -1.51834e+04 -1.25004e+05 3.14915e+04 -9.35122e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 -6.40229e+01 1.95172e-04 DD step 744499 load imb.: force 18.5% Step Time Lambda 744500 14890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03302e+03 1.21272e+04 3.31544e+01 3.20134e+01 -9.03717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48630e+04 -1.51623e+04 -1.25172e+05 3.17527e+04 -9.34189e+04 Temperature Pressure (bar) Constr. rmsd 3.03730e+02 5.60642e+01 1.87054e-04 DD step 744999 load imb.: force 22.2% Step Time Lambda 745000 14900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99004e+03 1.21511e+04 2.74775e+01 5.35703e+01 -9.11776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49474e+04 -1.53128e+04 -1.26216e+05 3.17338e+04 -9.44819e+04 Temperature Pressure (bar) Constr. rmsd 3.03550e+02 1.27998e+01 1.90762e-04 DD step 745499 load imb.: force 18.3% Step Time Lambda 745500 14910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87624e+03 1.21907e+04 2.50270e+01 6.90193e+01 -9.07270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48113e+04 -1.51171e+04 -1.25495e+05 3.13556e+04 -9.41389e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 -2.96774e+01 1.98405e-04 DD step 745999 load imb.: force 22.4% Step Time Lambda 746000 14920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98401e+03 1.23625e+04 3.15916e+01 7.04813e+01 -9.12354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54129e+04 -1.52321e+04 -1.26432e+05 3.14808e+04 -9.49510e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 5.38972e+01 2.03982e-04 DD step 746499 load imb.: force 19.4% Step Time Lambda 746500 14930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15094e+03 1.22678e+04 1.65879e+01 7.16605e+01 -9.11409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53045e+04 -1.53591e+04 -1.26298e+05 3.11646e+04 -9.51329e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 3.00928e+01 2.00179e-04 DD step 746999 load imb.: force 17.4% Step Time Lambda 747000 14940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19782e+03 1.22153e+04 2.84510e+01 6.43245e+01 -9.11265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50395e+04 -1.53106e+04 -1.25971e+05 3.11497e+04 -9.48209e+04 Temperature Pressure (bar) Constr. rmsd 2.97962e+02 4.95470e+00 1.87468e-04 DD step 747499 load imb.: force 20.8% Step Time Lambda 747500 14950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10797e+03 1.21906e+04 4.00916e+01 8.29387e+01 -9.05785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47625e+04 -1.53526e+04 -1.25272e+05 3.12161e+04 -9.40559e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 -6.69986e+01 1.88888e-04 DD step 747999 load imb.: force 22.1% Step Time Lambda 748000 14960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28450e+03 1.21003e+04 4.79120e+01 5.87847e+01 -9.12742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48163e+04 -1.52625e+04 -1.25861e+05 3.16417e+04 -9.42198e+04 Temperature Pressure (bar) Constr. rmsd 3.02668e+02 1.29432e+01 2.09515e-04 DD step 748499 load imb.: force 18.4% Step Time Lambda 748500 14970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99570e+03 1.20999e+04 2.36591e+01 6.11220e+01 -9.10503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46962e+04 -1.50788e+04 -1.25645e+05 3.10715e+04 -9.45733e+04 Temperature Pressure (bar) Constr. rmsd 2.97214e+02 5.33526e+01 1.96498e-04 DD step 748999 load imb.: force 19.2% Step Time Lambda 749000 14980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18840e+03 1.23198e+04 2.78331e+01 1.11567e+02 -9.09543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49112e+04 -1.53022e+04 -1.25520e+05 3.16285e+04 -9.38916e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 -5.19892e+01 1.91720e-04 DD step 749499 load imb.: force 17.3% Step Time Lambda 749500 14990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01962e+03 1.22025e+04 2.55740e+01 6.19441e+01 -9.05897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48735e+04 -1.51316e+04 -1.25285e+05 3.14564e+04 -9.38287e+04 Temperature Pressure (bar) Constr. rmsd 3.00896e+02 -2.58358e+01 1.94479e-04 DD step 749999 load imb.: force 24.0% Step Time Lambda 750000 15000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06870e+03 1.22901e+04 3.30687e+01 6.25303e+01 -9.15254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44034e+04 -1.51175e+04 -1.25592e+05 3.10095e+04 -9.45824e+04 Temperature Pressure (bar) Constr. rmsd 2.96621e+02 -6.13140e+01 1.89807e-04 DD step 750499 load imb.: force 18.8% Step Time Lambda 750500 15010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19087e+03 1.23712e+04 3.59459e+01 3.92985e+01 -9.12278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52320e+04 -1.53678e+04 -1.26190e+05 3.14627e+04 -9.47276e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 -7.02120e+01 1.86675e-04 DD step 750999 load imb.: force 21.2% Step Time Lambda 751000 15020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18557e+03 1.25477e+04 4.00709e+01 5.56006e+01 -9.13965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51344e+04 -1.53870e+04 -1.26089e+05 3.13417e+04 -9.47474e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 3.69955e+01 1.98516e-04 DD step 751499 load imb.: force 20.0% Step Time Lambda 751500 15030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99895e+03 1.23504e+04 3.75391e+01 7.68221e+01 -9.14878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48619e+04 -1.53501e+04 -1.26236e+05 3.14204e+04 -9.48156e+04 Temperature Pressure (bar) Constr. rmsd 3.00552e+02 -1.82604e+01 1.98955e-04 DD step 751999 load imb.: force 20.9% Step Time Lambda 752000 15040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01721e+03 1.22581e+04 1.44376e+01 6.40933e+01 -9.15970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49112e+04 -1.52774e+04 -1.26432e+05 3.12342e+04 -9.51975e+04 Temperature Pressure (bar) Constr. rmsd 2.98770e+02 -3.25598e+01 1.91171e-04 DD step 752499 load imb.: force 19.4% Step Time Lambda 752500 15050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02307e+03 1.21784e+04 3.56388e+01 6.82472e+01 -9.09671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50052e+04 -1.51947e+04 -1.25862e+05 3.13296e+04 -9.45319e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 -2.95555e+01 1.98183e-04 DD step 752999 load imb.: force 18.3% Step Time Lambda 753000 15060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86825e+03 1.21994e+04 3.57555e+01 5.33493e+01 -9.12860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47765e+04 -1.51673e+04 -1.26073e+05 3.15875e+04 -9.44856e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 -1.70072e+01 2.10937e-04 DD step 753499 load imb.: force 24.3% Step Time Lambda 753500 15070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99173e+03 1.22761e+04 3.15432e+01 5.84292e+01 -9.09827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50655e+04 -1.52019e+04 -1.25892e+05 3.06424e+04 -9.52498e+04 Temperature Pressure (bar) Constr. rmsd 2.93110e+02 -7.67302e+01 1.88674e-04 DD step 753999 load imb.: force 23.6% Step Time Lambda 754000 15080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28886e+03 1.21697e+04 2.72057e+01 8.49243e+01 -9.11811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53526e+04 -1.53213e+04 -1.26284e+05 3.13121e+04 -9.49721e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 1.14972e+01 1.87540e-04 DD step 754499 load imb.: force 17.2% Step Time Lambda 754500 15090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00512e+03 1.22950e+04 1.67275e+01 6.33081e+01 -9.07150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52183e+04 -1.53624e+04 -1.25916e+05 3.12897e+04 -9.46258e+04 Temperature Pressure (bar) Constr. rmsd 2.99301e+02 7.04828e+01 1.95383e-04 DD step 754999 load imb.: force 20.5% Step Time Lambda 755000 15100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09099e+03 1.23567e+04 2.92424e+01 7.36530e+01 -9.06014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43685e+04 -1.53087e+04 -1.24728e+05 3.17710e+04 -9.29570e+04 Temperature Pressure (bar) Constr. rmsd 3.03905e+02 3.15221e+00 2.01009e-04 DD step 755499 load imb.: force 19.9% Step Time Lambda 755500 15110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26211e+03 1.21684e+04 2.58054e+01 5.25338e+01 -9.09525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48496e+04 -1.53629e+04 -1.25656e+05 3.12975e+04 -9.43585e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 5.36850e+01 1.93438e-04 DD step 755999 load imb.: force 21.1% Step Time Lambda 756000 15120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08560e+03 1.23237e+04 1.42434e+01 6.35801e+01 -9.12914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45832e+04 -1.52316e+04 -1.25619e+05 3.16264e+04 -9.39925e+04 Temperature Pressure (bar) Constr. rmsd 3.02522e+02 6.58794e+01 1.89966e-04 DD step 756499 load imb.: force 22.1% Step Time Lambda 756500 15130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83132e+03 1.23041e+04 3.36348e+01 6.95359e+01 -9.06276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47461e+04 -1.52069e+04 -1.25342e+05 3.15871e+04 -9.37548e+04 Temperature Pressure (bar) Constr. rmsd 3.02146e+02 4.56634e+01 1.99514e-04 DD step 756999 load imb.: force 20.7% Step Time Lambda 757000 15140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11108e+03 1.23183e+04 4.24889e+01 6.61843e+01 -9.13118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44710e+04 -1.52715e+04 -1.25516e+05 3.14073e+04 -9.41089e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 -1.65840e+01 1.95694e-04 DD step 757499 load imb.: force 22.6% Step Time Lambda 757500 15150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12696e+03 1.18935e+04 2.32912e+01 5.89026e+01 -9.10861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42522e+04 -1.51040e+04 -1.25340e+05 3.14081e+04 -9.39316e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 7.25509e+01 1.97004e-04 DD step 757999 load imb.: force 18.8% Step Time Lambda 758000 15160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02784e+03 1.21151e+04 3.27358e+01 6.59002e+01 -9.12247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47046e+04 -1.52525e+04 -1.25940e+05 3.12785e+04 -9.46616e+04 Temperature Pressure (bar) Constr. rmsd 2.99194e+02 1.02171e+02 2.02465e-04 DD step 758499 load imb.: force 20.9% Step Time Lambda 758500 15170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34148e+03 1.23551e+04 3.10799e+01 7.36263e+01 -9.08833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54378e+04 -1.53510e+04 -1.25871e+05 3.11524e+04 -9.47185e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 6.51368e+01 1.92506e-04 DD step 758999 load imb.: force 21.7% Step Time Lambda 759000 15180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04639e+03 1.21793e+04 3.64375e+01 6.96852e+01 -9.13317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48076e+04 -1.53453e+04 -1.26153e+05 3.16113e+04 -9.45415e+04 Temperature Pressure (bar) Constr. rmsd 3.02377e+02 -1.11867e+02 1.91607e-04 DD step 759499 load imb.: force 19.4% Step Time Lambda 759500 15190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35973e+03 1.22423e+04 3.86645e+01 4.26266e+01 -9.11875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51202e+04 -1.52867e+04 -1.25911e+05 3.11348e+04 -9.47763e+04 Temperature Pressure (bar) Constr. rmsd 2.97819e+02 8.87410e+01 2.01022e-04 DD step 759999 load imb.: force 19.0% Step Time Lambda 760000 15200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19859e+03 1.24437e+04 2.36440e+01 5.30243e+01 -9.04338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53596e+04 -1.53330e+04 -1.25407e+05 3.11365e+04 -9.42710e+04 Temperature Pressure (bar) Constr. rmsd 2.97835e+02 4.47531e+01 1.96769e-04 DD step 760499 load imb.: force 18.6% Step Time Lambda 760500 15210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02029e+03 1.20828e+04 2.29228e+01 8.54497e+01 -9.09780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46891e+04 -1.51849e+04 -1.25640e+05 3.11228e+04 -9.45176e+04 Temperature Pressure (bar) Constr. rmsd 2.97705e+02 -6.48699e+00 1.92676e-04 DD step 760999 load imb.: force 21.5% Step Time Lambda 761000 15220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11129e+03 1.20840e+04 3.07421e+01 7.43690e+01 -9.11532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42764e+04 -1.50997e+04 -1.25229e+05 3.15492e+04 -9.36797e+04 Temperature Pressure (bar) Constr. rmsd 3.01783e+02 4.95687e+01 1.96105e-04 DD step 761499 load imb.: force 20.7% Step Time Lambda 761500 15230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28656e+03 1.22318e+04 2.68677e+01 1.02161e+02 -9.09591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48341e+04 -1.53367e+04 -1.25483e+05 3.10869e+04 -9.43957e+04 Temperature Pressure (bar) Constr. rmsd 2.97361e+02 -5.00816e+01 1.95557e-04 DD step 761999 load imb.: force 21.5% Step Time Lambda 762000 15240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97595e+03 1.22400e+04 4.23693e+01 4.64533e+01 -9.10364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45610e+04 -1.51982e+04 -1.25491e+05 3.13758e+04 -9.41150e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 -5.87095e+01 1.98016e-04 DD step 762499 load imb.: force 18.2% Step Time Lambda 762500 15250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05340e+03 1.21010e+04 2.73339e+01 5.13711e+01 -9.12171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47967e+04 -1.51827e+04 -1.25963e+05 3.18616e+04 -9.41018e+04 Temperature Pressure (bar) Constr. rmsd 3.04771e+02 -2.50300e+01 1.88642e-04 DD step 762999 load imb.: force 22.1% Step Time Lambda 763000 15260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99602e+03 1.20227e+04 3.47339e+01 6.64741e+01 -9.09179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46511e+04 -1.50693e+04 -1.25518e+05 3.12090e+04 -9.43093e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 -2.74722e+01 1.95669e-04 DD step 763499 load imb.: force 19.3% Step Time Lambda 763500 15270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12641e+03 1.22344e+04 3.13156e+01 6.69044e+01 -9.11629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45679e+04 -1.53032e+04 -1.25575e+05 3.10504e+04 -9.45245e+04 Temperature Pressure (bar) Constr. rmsd 2.97013e+02 -9.63073e+00 1.84194e-04 DD step 763999 load imb.: force 17.4% Step Time Lambda 764000 15280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04710e+03 1.21023e+04 2.32064e+01 3.99094e+01 -9.09759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49686e+04 -1.51487e+04 -1.25881e+05 3.13260e+04 -9.45547e+04 Temperature Pressure (bar) Constr. rmsd 2.99648e+02 5.85242e+01 2.03743e-04 DD step 764499 load imb.: force 20.2% Step Time Lambda 764500 15290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07144e+03 1.22234e+04 2.55428e+01 5.14373e+01 -9.15972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45225e+04 -1.51886e+04 -1.25937e+05 3.15376e+04 -9.43990e+04 Temperature Pressure (bar) Constr. rmsd 3.01672e+02 -1.31832e+02 1.94344e-04 DD step 764999 load imb.: force 22.2% Step Time Lambda 765000 15300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02187e+03 1.22998e+04 2.59540e+01 8.29823e+01 -9.15992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50174e+04 -1.53466e+04 -1.26533e+05 3.17096e+04 -9.48230e+04 Temperature Pressure (bar) Constr. rmsd 3.03318e+02 7.28266e+01 2.01720e-04 DD step 765499 load imb.: force 21.3% Step Time Lambda 765500 15310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87600e+03 1.23055e+04 4.47398e+01 6.81814e+01 -9.08043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45078e+04 -1.51930e+04 -1.25211e+05 3.15065e+04 -9.37041e+04 Temperature Pressure (bar) Constr. rmsd 3.01375e+02 3.42500e+01 1.82529e-04 DD step 765999 load imb.: force 19.9% Step Time Lambda 766000 15320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12328e+03 1.22788e+04 5.34019e+01 4.91697e+01 -9.09308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46853e+04 -1.53023e+04 -1.25414e+05 3.16142e+04 -9.37994e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 -3.13279e+01 2.00341e-04 DD step 766499 load imb.: force 19.2% Step Time Lambda 766500 15330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86759e+03 1.24434e+04 3.13260e+01 6.47272e+01 -9.10036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49403e+04 -1.53001e+04 -1.25837e+05 3.14399e+04 -9.43971e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 1.07692e+02 1.99336e-04 DD step 766999 load imb.: force 22.9% Step Time Lambda 767000 15340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08221e+03 1.22754e+04 2.14132e+01 5.79351e+01 -9.07150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51092e+04 -1.53015e+04 -1.25689e+05 3.16599e+04 -9.40288e+04 Temperature Pressure (bar) Constr. rmsd 3.02842e+02 7.75668e+01 1.96672e-04 DD step 767499 load imb.: force 17.5% Step Time Lambda 767500 15350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08773e+03 1.24928e+04 2.71822e+01 5.51651e+01 -9.10432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55385e+04 -1.53893e+04 -1.26308e+05 3.09497e+04 -9.53584e+04 Temperature Pressure (bar) Constr. rmsd 2.96049e+02 -4.05812e+01 1.92500e-04 DD step 767999 load imb.: force 19.7% Step Time Lambda 768000 15360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03556e+03 1.22932e+04 5.17934e+01 6.03572e+01 -9.14404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53551e+04 -1.53504e+04 -1.26705e+05 3.11547e+04 -9.55502e+04 Temperature Pressure (bar) Constr. rmsd 2.98010e+02 1.48615e+01 1.90093e-04 DD step 768499 load imb.: force 19.0% Step Time Lambda 768500 15370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00839e+03 1.20737e+04 3.39494e+01 3.37395e+01 -9.13962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42392e+04 -1.52920e+04 -1.25778e+05 3.11452e+04 -9.46325e+04 Temperature Pressure (bar) Constr. rmsd 2.97919e+02 -5.15749e+01 1.92312e-04 DD step 768999 load imb.: force 20.1% Step Time Lambda 769000 15380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00622e+03 1.21714e+04 2.52121e+01 5.44934e+01 -9.08868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54933e+04 -1.52311e+04 -1.26354e+05 3.12676e+04 -9.50863e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 9.52802e+01 1.89607e-04 DD step 769499 load imb.: force 21.1% Step Time Lambda 769500 15390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07266e+03 1.22993e+04 3.23479e+01 6.40462e+01 -9.07284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53782e+04 -1.52562e+04 -1.25894e+05 3.09989e+04 -9.48956e+04 Temperature Pressure (bar) Constr. rmsd 2.96519e+02 -2.81869e+01 1.99415e-04 DD step 769999 load imb.: force 18.6% Step Time Lambda 770000 15400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02136e+03 1.22269e+04 4.06810e+01 5.49841e+01 -9.10485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45860e+04 -1.51951e+04 -1.25486e+05 3.07867e+04 -9.46990e+04 Temperature Pressure (bar) Constr. rmsd 2.94490e+02 4.71875e+01 1.96175e-04 DD step 770499 load imb.: force 20.4% Step Time Lambda 770500 15410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34961e+03 1.22111e+04 2.59849e+01 6.21694e+01 -9.10700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50330e+04 -1.53039e+04 -1.25758e+05 3.12305e+04 -9.45276e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 5.91366e+00 1.88971e-04 DD step 770999 load imb.: force 22.7% Step Time Lambda 771000 15420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20154e+03 1.21434e+04 4.51921e+01 7.37398e+01 -9.16509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44516e+04 -1.52910e+04 -1.25930e+05 3.13172e+04 -9.46124e+04 Temperature Pressure (bar) Constr. rmsd 2.99564e+02 1.01516e+00 1.95147e-04 DD step 771499 load imb.: force 23.2% Step Time Lambda 771500 15430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08082e+03 1.23007e+04 3.00062e+01 5.94256e+01 -9.14373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50966e+04 -1.53757e+04 -1.26439e+05 3.11530e+04 -9.52856e+04 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 1.54024e+00 1.91867e-04 DD step 771999 load imb.: force 18.5% Step Time Lambda 772000 15440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27981e+03 1.22864e+04 2.85268e+01 5.33018e+01 -9.12569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48488e+04 -1.54860e+04 -1.25944e+05 3.12846e+04 -9.46591e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 6.93616e+01 1.99196e-04 DD step 772499 load imb.: force 20.2% Step Time Lambda 772500 15450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01316e+03 1.23657e+04 3.99444e+01 7.14692e+01 -9.19110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46521e+04 -1.51381e+04 -1.26211e+05 3.19330e+04 -9.42779e+04 Temperature Pressure (bar) Constr. rmsd 3.05455e+02 -5.36461e+01 2.01732e-04 DD step 772999 load imb.: force 19.0% Step Time Lambda 773000 15460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18626e+03 1.23265e+04 3.29971e+01 4.34116e+01 -9.11249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48143e+04 -1.54145e+04 -1.25765e+05 3.16956e+04 -9.40689e+04 Temperature Pressure (bar) Constr. rmsd 3.03184e+02 -3.40175e+01 1.93932e-04 DD step 773499 load imb.: force 19.4% Step Time Lambda 773500 15470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16057e+03 1.21569e+04 3.87707e+01 7.78405e+01 -9.09892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46545e+04 -1.53461e+04 -1.25556e+05 3.12880e+04 -9.42676e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 5.25274e+00 1.91625e-04 DD step 773999 load imb.: force 19.2% Step Time Lambda 774000 15480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94272e+03 1.23264e+04 3.81042e+01 5.53986e+01 -9.09466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50919e+04 -1.53435e+04 -1.26019e+05 3.16648e+04 -9.43546e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 5.05302e+01 1.99021e-04 DD step 774499 load imb.: force 19.6% Step Time Lambda 774500 15490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06941e+03 1.21796e+04 4.51155e+01 6.19694e+01 -9.09039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52040e+04 -1.53436e+04 -1.26095e+05 3.08685e+04 -9.52270e+04 Temperature Pressure (bar) Constr. rmsd 2.95272e+02 -2.71326e+01 1.83295e-04 DD step 774999 load imb.: force 19.6% Step Time Lambda 775000 15500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15602e+03 1.22824e+04 4.75675e+01 5.77579e+01 -9.09555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51802e+04 -1.52826e+04 -1.25875e+05 3.12059e+04 -9.46687e+04 Temperature Pressure (bar) Constr. rmsd 2.98499e+02 -7.03934e+00 1.90065e-04 DD step 775499 load imb.: force 18.1% Step Time Lambda 775500 15510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28330e+03 1.20523e+04 3.74132e+01 6.29014e+01 -9.15467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45638e+04 -1.52177e+04 -1.25892e+05 3.15455e+04 -9.43468e+04 Temperature Pressure (bar) Constr. rmsd 3.01748e+02 -5.25720e-01 1.96533e-04 DD step 775999 load imb.: force 21.0% Step Time Lambda 776000 15520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11385e+03 1.21973e+04 3.95971e+01 3.92180e+01 -9.10054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49936e+04 -1.53208e+04 -1.25930e+05 3.10060e+04 -9.49239e+04 Temperature Pressure (bar) Constr. rmsd 2.96587e+02 7.62415e+01 1.91398e-04 DD step 776499 load imb.: force 19.2% Step Time Lambda 776500 15530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13805e+03 1.21586e+04 3.14905e+01 6.68687e+01 -9.15753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47877e+04 -1.51379e+04 -1.26106e+05 3.16168e+04 -9.44891e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 1.02028e+02 2.04253e-04 DD step 776999 load imb.: force 20.9% Step Time Lambda 777000 15540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09384e+03 1.22448e+04 1.95488e+01 6.15146e+01 -9.09109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48474e+04 -1.53081e+04 -1.25647e+05 3.15846e+04 -9.40620e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 2.80168e+01 1.94770e-04 DD step 777499 load imb.: force 19.2% Step Time Lambda 777500 15550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93507e+03 1.21894e+04 3.04217e+01 6.27919e+01 -9.14218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46163e+04 -1.51705e+04 -1.25991e+05 3.10939e+04 -9.48970e+04 Temperature Pressure (bar) Constr. rmsd 2.97429e+02 -1.66421e+01 1.97731e-04 DD step 777999 load imb.: force 20.9% Step Time Lambda 778000 15560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99607e+03 1.22371e+04 2.25281e+01 6.59322e+01 -9.06211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48108e+04 -1.52015e+04 -1.25312e+05 3.17597e+04 -9.35520e+04 Temperature Pressure (bar) Constr. rmsd 3.03797e+02 8.88163e+01 2.06395e-04 DD step 778499 load imb.: force 21.6% Step Time Lambda 778500 15570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21621e+03 1.22820e+04 3.99108e+01 7.36910e+01 -9.09766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52320e+04 -1.52920e+04 -1.25889e+05 3.16008e+04 -9.42880e+04 Temperature Pressure (bar) Constr. rmsd 3.02277e+02 -9.23533e+00 2.01513e-04 DD step 778999 load imb.: force 18.8% Step Time Lambda 779000 15580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06981e+03 1.20537e+04 5.01729e+01 6.45561e+01 -9.08042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45611e+04 -1.50520e+04 -1.25179e+05 3.13587e+04 -9.38204e+04 Temperature Pressure (bar) Constr. rmsd 2.99961e+02 2.12268e+01 1.97359e-04 DD step 779499 load imb.: force 20.4% Step Time Lambda 779500 15590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96019e+03 1.23302e+04 2.65431e+01 7.45539e+01 -9.15898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52249e+04 -1.52243e+04 -1.26648e+05 3.10757e+04 -9.55718e+04 Temperature Pressure (bar) Constr. rmsd 2.97254e+02 -2.80498e+00 1.94548e-04 DD step 779999 load imb.: force 20.9% Step Time Lambda 780000 15600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92119e+03 1.22243e+04 2.46621e+01 5.03699e+01 -9.07117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50210e+04 -1.53469e+04 -1.25859e+05 3.10268e+04 -9.48322e+04 Temperature Pressure (bar) Constr. rmsd 2.96787e+02 2.06515e+01 1.86915e-04 DD step 780499 load imb.: force 20.2% Step Time Lambda 780500 15610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13674e+03 1.21607e+04 5.47726e+01 5.05466e+01 -9.15762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48636e+04 -1.53058e+04 -1.26343e+05 3.14233e+04 -9.49195e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 -3.22610e+01 1.97062e-04 DD step 780999 load imb.: force 21.1% Step Time Lambda 781000 15620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04378e+03 1.20814e+04 3.32068e+01 5.45445e+01 -9.12758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44234e+04 -1.51697e+04 -1.25656e+05 3.16178e+04 -9.40382e+04 Temperature Pressure (bar) Constr. rmsd 3.02440e+02 -2.93828e+01 1.93430e-04 DD step 781499 load imb.: force 20.7% Step Time Lambda 781500 15630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95997e+03 1.22674e+04 4.43066e+01 4.90902e+01 -9.13428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48282e+04 -1.52546e+04 -1.26105e+05 3.14220e+04 -9.46829e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 -5.33800e+01 2.04053e-04 DD step 781999 load imb.: force 21.4% Step Time Lambda 782000 15640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96161e+03 1.21653e+04 3.35594e+01 8.24252e+01 -9.10481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43334e+04 -1.52254e+04 -1.25364e+05 3.15247e+04 -9.38394e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 -6.42917e+01 1.94255e-04 DD step 782499 load imb.: force 20.1% Step Time Lambda 782500 15650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16448e+03 1.22265e+04 4.74581e+01 7.47715e+01 -9.13784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46921e+04 -1.52184e+04 -1.25776e+05 3.14928e+04 -9.42828e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 1.38094e+02 1.99836e-04 DD step 782999 load imb.: force 19.9% Step Time Lambda 783000 15660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14216e+03 1.21668e+04 4.00537e+01 5.72636e+01 -9.13974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46921e+04 -1.53378e+04 -1.26021e+05 3.11744e+04 -9.48466e+04 Temperature Pressure (bar) Constr. rmsd 2.98199e+02 -2.83656e+01 1.97901e-04 DD step 783499 load imb.: force 19.6% Step Time Lambda 783500 15670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93958e+03 1.21943e+04 4.66282e+01 7.14758e+01 -9.13137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48093e+04 -1.50658e+04 -1.25937e+05 3.08934e+04 -9.50435e+04 Temperature Pressure (bar) Constr. rmsd 2.95511e+02 -1.55367e+02 1.84463e-04 DD step 783999 load imb.: force 20.0% Step Time Lambda 784000 15680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08370e+03 1.21804e+04 3.26933e+01 4.05950e+01 -9.09416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47275e+04 -1.52414e+04 -1.25573e+05 3.14219e+04 -9.41512e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 -4.51600e+01 1.91427e-04 DD step 784499 load imb.: force 18.4% Step Time Lambda 784500 15690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19669e+03 1.21500e+04 1.89225e+01 6.93024e+01 -9.14331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42033e+04 -1.52408e+04 -1.25442e+05 3.11258e+04 -9.43165e+04 Temperature Pressure (bar) Constr. rmsd 2.97733e+02 -3.66175e+01 1.96958e-04 DD step 784999 load imb.: force 20.9% Step Time Lambda 785000 15700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03478e+03 1.22801e+04 4.01480e+01 6.81439e+01 -9.14833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51344e+04 -1.53338e+04 -1.26528e+05 3.10522e+04 -9.54761e+04 Temperature Pressure (bar) Constr. rmsd 2.97030e+02 -2.25604e+01 1.90226e-04 DD step 785499 load imb.: force 20.5% Step Time Lambda 785500 15710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94021e+03 1.21920e+04 5.04392e+01 5.22673e+01 -9.12347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48103e+04 -1.50923e+04 -1.25902e+05 3.13282e+04 -9.45742e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 1.57821e+01 1.94438e-04 DD step 785999 load imb.: force 20.1% Step Time Lambda 786000 15720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96222e+03 1.24700e+04 3.63728e+01 6.01002e+01 -9.07945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54659e+04 -1.53824e+04 -1.26114e+05 3.16952e+04 -9.44188e+04 Temperature Pressure (bar) Constr. rmsd 3.03180e+02 3.00703e+01 2.08918e-04 DD step 786499 load imb.: force 22.0% Step Time Lambda 786500 15730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03046e+03 1.21955e+04 3.74390e+01 5.23744e+01 -9.07600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43055e+04 -1.51906e+04 -1.24940e+05 3.12357e+04 -9.37048e+04 Temperature Pressure (bar) Constr. rmsd 2.98785e+02 1.24137e+01 1.99838e-04 DD step 786999 load imb.: force 18.6% Step Time Lambda 787000 15740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84434e+03 1.22947e+04 4.77362e+01 4.37540e+01 -9.07464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47729e+04 -1.51709e+04 -1.25460e+05 3.14018e+04 -9.40578e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 -5.56003e+01 1.94988e-04 DD step 787499 load imb.: force 18.4% Step Time Lambda 787500 15750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85787e+03 1.24279e+04 2.30565e+01 7.47559e+01 -9.11145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45207e+04 -1.53020e+04 -1.25553e+05 3.17512e+04 -9.38022e+04 Temperature Pressure (bar) Constr. rmsd 3.03716e+02 -4.50741e+01 2.06361e-04 DD step 787999 load imb.: force 19.8% Step Time Lambda 788000 15760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86180e+03 1.25851e+04 3.54359e+01 6.65560e+01 -9.07557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55543e+04 -1.52475e+04 -1.26009e+05 3.12225e+04 -9.47861e+04 Temperature Pressure (bar) Constr. rmsd 2.98658e+02 -5.27100e+01 1.97788e-04 DD step 788499 load imb.: force 19.9% Step Time Lambda 788500 15770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26265e+03 1.23433e+04 3.42174e+01 7.50976e+01 -9.14900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52335e+04 -1.54914e+04 -1.26500e+05 3.13389e+04 -9.51607e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 6.36982e+01 2.14300e-04 DD step 788999 load imb.: force 19.6% Step Time Lambda 789000 15780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22330e+03 1.22288e+04 3.55059e+01 4.87093e+01 -9.17037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51495e+04 -1.53652e+04 -1.26682e+05 3.11283e+04 -9.55538e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 -4.52157e+01 1.96449e-04 DD step 789499 load imb.: force 22.7% Step Time Lambda 789500 15790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07527e+03 1.21993e+04 4.14967e+01 5.36207e+01 -9.12955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44611e+04 -1.51417e+04 -1.25529e+05 3.17433e+04 -9.37852e+04 Temperature Pressure (bar) Constr. rmsd 3.03641e+02 1.55388e+02 1.98558e-04 DD step 789999 load imb.: force 21.3% Step Time Lambda 790000 15800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05989e+03 1.21599e+04 2.53223e+01 4.26961e+01 -9.13012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49244e+04 -1.51105e+04 -1.26048e+05 3.17113e+04 -9.43369e+04 Temperature Pressure (bar) Constr. rmsd 3.03334e+02 5.35197e+01 1.96006e-04 DD step 790499 load imb.: force 17.6% Step Time Lambda 790500 15810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02833e+03 1.25352e+04 1.74687e+01 6.39488e+01 -9.13123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46983e+04 -1.51928e+04 -1.25559e+05 3.10803e+04 -9.44783e+04 Temperature Pressure (bar) Constr. rmsd 2.97298e+02 -3.76831e+01 1.87292e-04 DD step 790999 load imb.: force 21.6% Step Time Lambda 791000 15820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08907e+03 1.22785e+04 2.26657e+01 7.28675e+01 -9.12231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45575e+04 -1.51693e+04 -1.25487e+05 3.11041e+04 -9.43827e+04 Temperature Pressure (bar) Constr. rmsd 2.97525e+02 6.95158e+01 1.93725e-04 DD step 791499 load imb.: force 20.5% Step Time Lambda 791500 15830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91145e+03 1.22491e+04 3.37383e+01 6.86373e+01 -9.11644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46869e+04 -1.51240e+04 -1.25712e+05 3.14984e+04 -9.42141e+04 Temperature Pressure (bar) Constr. rmsd 3.01297e+02 -9.70681e+01 1.93950e-04 DD step 791999 load imb.: force 19.8% Step Time Lambda 792000 15840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08974e+03 1.22285e+04 2.27741e+01 6.22819e+01 -9.10100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49592e+04 -1.53788e+04 -1.25945e+05 3.13100e+04 -9.46347e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 -3.28372e+00 1.88264e-04 DD step 792499 load imb.: force 24.3% Step Time Lambda 792500 15850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91612e+03 1.23303e+04 4.20654e+01 5.20138e+01 -9.10455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49055e+04 -1.52647e+04 -1.25875e+05 3.19184e+04 -9.39568e+04 Temperature Pressure (bar) Constr. rmsd 3.05315e+02 -2.03364e+01 1.92385e-04 DD step 792999 load imb.: force 21.4% Step Time Lambda 793000 15860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89428e+03 1.21578e+04 3.17815e+01 5.02624e+01 -9.12015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43131e+04 -1.52912e+04 -1.25672e+05 3.18391e+04 -9.38327e+04 Temperature Pressure (bar) Constr. rmsd 3.04556e+02 -4.97309e+01 1.96312e-04 DD step 793499 load imb.: force 20.8% Step Time Lambda 793500 15870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96423e+03 1.23179e+04 2.31261e+01 6.09472e+01 -9.11790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49955e+04 -1.52413e+04 -1.26049e+05 3.14068e+04 -9.46427e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 6.53035e+01 1.96811e-04 DD step 793999 load imb.: force 20.8% Step Time Lambda 794000 15880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12451e+03 1.20818e+04 2.74113e+01 6.51815e+01 -9.10342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52368e+04 -1.53260e+04 -1.26298e+05 3.07326e+04 -9.55655e+04 Temperature Pressure (bar) Constr. rmsd 2.93972e+02 -2.28796e+01 1.96509e-04 DD step 794499 load imb.: force 20.3% Step Time Lambda 794500 15890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20691e+03 1.24816e+04 3.37980e+01 5.73025e+01 -9.15696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51450e+04 -1.55066e+04 -1.26442e+05 3.13782e+04 -9.50634e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 3.55005e+01 1.95954e-04 DD step 794999 load imb.: force 17.9% Step Time Lambda 795000 15900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98690e+03 1.23421e+04 3.78327e+01 6.37695e+01 -9.11087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50110e+04 -1.52674e+04 -1.25956e+05 3.16593e+04 -9.42972e+04 Temperature Pressure (bar) Constr. rmsd 3.02836e+02 -7.69038e+01 1.98424e-04 DD step 795499 load imb.: force 19.6% Step Time Lambda 795500 15910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13039e+03 1.21679e+04 3.57554e+01 5.31151e+01 -9.11029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47944e+04 -1.52701e+04 -1.25780e+05 3.18255e+04 -9.39548e+04 Temperature Pressure (bar) Constr. rmsd 3.04426e+02 -4.44309e+01 1.99817e-04 DD step 795999 load imb.: force 20.3% Step Time Lambda 796000 15920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12218e+03 1.23542e+04 3.89616e+01 7.59470e+01 -9.14928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52159e+04 -1.53725e+04 -1.26490e+05 3.19461e+04 -9.45438e+04 Temperature Pressure (bar) Constr. rmsd 3.05580e+02 6.47331e+01 2.00578e-04 DD step 796499 load imb.: force 17.0% Step Time Lambda 796500 15930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07968e+03 1.25671e+04 2.02041e+01 7.88572e+01 -9.06381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49409e+04 -1.53452e+04 -1.25178e+05 3.15200e+04 -9.36583e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 4.87636e+01 2.06099e-04 DD step 796999 load imb.: force 19.6% Step Time Lambda 797000 15940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04717e+03 1.23781e+04 3.65271e+01 7.30221e+01 -9.14535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46061e+04 -1.51771e+04 -1.25702e+05 3.11740e+04 -9.45278e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 3.05965e+01 2.05053e-04 DD step 797499 load imb.: force 23.1% Step Time Lambda 797500 15950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02402e+03 1.21911e+04 2.95227e+01 5.42866e+01 -9.15627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.51138e+04 -1.26101e+05 3.14329e+04 -9.46678e+04 Temperature Pressure (bar) Constr. rmsd 3.00671e+02 -3.64364e+01 1.96899e-04 DD step 797999 load imb.: force 25.1% Step Time Lambda 798000 15960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11605e+03 1.22237e+04 2.78352e+01 6.63182e+01 -9.07274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48760e+04 -1.52323e+04 -1.25402e+05 3.13478e+04 -9.40541e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 -3.71046e+01 1.96827e-04 DD step 798499 load imb.: force 19.4% Step Time Lambda 798500 15970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11267e+03 1.22261e+04 2.95660e+01 5.98851e+01 -9.11992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51569e+04 -1.53883e+04 -1.26316e+05 3.14931e+04 -9.48231e+04 Temperature Pressure (bar) Constr. rmsd 3.01247e+02 1.08503e+02 2.03858e-04 DD step 798999 load imb.: force 18.2% Step Time Lambda 799000 15980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10308e+03 1.22523e+04 3.52050e+01 5.62258e+01 -9.05040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50910e+04 -1.53969e+04 -1.25545e+05 3.10973e+04 -9.44477e+04 Temperature Pressure (bar) Constr. rmsd 2.97461e+02 -3.75706e+01 2.01772e-04 DD step 799499 load imb.: force 19.9% Step Time Lambda 799500 15990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10304e+03 1.22246e+04 4.05434e+01 5.89000e+01 -9.13070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45072e+04 -1.52893e+04 -1.25676e+05 3.14079e+04 -9.42685e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 8.71366e+01 2.06712e-04 DD step 799999 load imb.: force 17.4% Step Time Lambda 800000 16000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05807e+03 1.21864e+04 3.17988e+01 5.60847e+01 -9.08982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49526e+04 -1.52611e+04 -1.25780e+05 3.15453e+04 -9.42342e+04 Temperature Pressure (bar) Constr. rmsd 3.01747e+02 1.07218e+01 2.06518e-04 DD step 800499 load imb.: force 21.0% Step Time Lambda 800500 16010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00232e+03 1.24568e+04 3.44300e+01 5.85608e+01 -9.05768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54045e+04 -1.53625e+04 -1.25792e+05 3.11576e+04 -9.46341e+04 Temperature Pressure (bar) Constr. rmsd 2.98037e+02 -6.17889e+01 1.89322e-04 DD step 800999 load imb.: force 20.5% Step Time Lambda 801000 16020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03574e+03 1.22286e+04 3.54865e+01 5.53669e+01 -9.13774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48968e+04 -1.53194e+04 -1.26238e+05 3.13058e+04 -9.49326e+04 Temperature Pressure (bar) Constr. rmsd 2.99455e+02 9.60421e+01 1.96328e-04 DD step 801499 load imb.: force 22.9% Step Time Lambda 801500 16030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03339e+03 1.22806e+04 3.26113e+01 6.54029e+01 -9.08477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47599e+04 -1.53054e+04 -1.25501e+05 3.17201e+04 -9.37809e+04 Temperature Pressure (bar) Constr. rmsd 3.03418e+02 1.81865e+01 2.04230e-04 DD step 801999 load imb.: force 22.7% Step Time Lambda 802000 16040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97501e+03 1.22450e+04 3.28068e+01 7.19612e+01 -9.11642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47005e+04 -1.52203e+04 -1.25760e+05 3.14459e+04 -9.43144e+04 Temperature Pressure (bar) Constr. rmsd 3.00795e+02 -9.92620e+01 2.16883e-04 DD step 802499 load imb.: force 20.7% Step Time Lambda 802500 16050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07929e+03 1.23168e+04 4.22606e+01 8.06659e+01 -9.17333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48621e+04 -1.52227e+04 -1.26299e+05 3.12583e+04 -9.50408e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 -1.18798e+02 1.96620e-04 DD step 802999 load imb.: force 20.3% Step Time Lambda 803000 16060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98812e+03 1.24559e+04 3.14107e+01 7.27010e+01 -9.15490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48552e+04 -1.53334e+04 -1.26189e+05 3.13831e+04 -9.48062e+04 Temperature Pressure (bar) Constr. rmsd 3.00195e+02 -1.79504e+01 2.02837e-04 DD step 803499 load imb.: force 19.7% Step Time Lambda 803500 16070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26314e+03 1.22816e+04 4.13879e+01 4.55203e+01 -9.13181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50055e+04 -1.54439e+04 -1.26136e+05 3.19605e+04 -9.41754e+04 Temperature Pressure (bar) Constr. rmsd 3.05718e+02 -6.01594e+01 2.13869e-04 DD step 803999 load imb.: force 17.1% Step Time Lambda 804000 16080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09738e+03 1.19921e+04 3.18879e+01 5.59801e+01 -9.13692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48299e+04 -1.51580e+04 -1.26180e+05 3.10231e+04 -9.51566e+04 Temperature Pressure (bar) Constr. rmsd 2.96751e+02 -3.38886e+01 1.85477e-04 DD step 804499 load imb.: force 18.7% Step Time Lambda 804500 16090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01264e+03 1.22623e+04 3.90107e+01 7.06866e+01 -9.07510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47072e+04 -1.51949e+04 -1.25268e+05 3.14757e+04 -9.37927e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 -1.56689e+01 1.96034e-04 DD step 804999 load imb.: force 19.6% Step Time Lambda 805000 16100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18561e+03 1.21295e+04 3.08377e+01 5.59584e+01 -9.07467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42964e+04 -1.51185e+04 -1.24760e+05 3.13870e+04 -9.33727e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 4.51439e+01 1.87679e-04 DD step 805499 load imb.: force 20.7% Step Time Lambda 805500 16110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01826e+03 1.22068e+04 3.68392e+01 6.59273e+01 -9.05600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45864e+04 -1.52534e+04 -1.25072e+05 3.10109e+04 -9.40610e+04 Temperature Pressure (bar) Constr. rmsd 2.96634e+02 2.13827e+01 2.07230e-04 DD step 805999 load imb.: force 21.1% Step Time Lambda 806000 16120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18594e+03 1.22336e+04 2.76431e+01 7.12406e+01 -9.13030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49542e+04 -1.52608e+04 -1.26000e+05 3.07312e+04 -9.52683e+04 Temperature Pressure (bar) Constr. rmsd 2.93959e+02 -3.92092e+01 1.84475e-04 DD step 806499 load imb.: force 20.7% Step Time Lambda 806500 16130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13449e+03 1.21771e+04 2.89467e+01 5.04760e+01 -9.13204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46118e+04 -1.52514e+04 -1.25793e+05 3.13992e+04 -9.43933e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 -1.76832e+00 1.97647e-04 DD step 806999 load imb.: force 20.7% Step Time Lambda 807000 16140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02636e+03 1.22171e+04 2.70117e+01 7.31659e+01 -9.11459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41526e+04 -1.52693e+04 -1.25224e+05 3.11801e+04 -9.40441e+04 Temperature Pressure (bar) Constr. rmsd 2.98253e+02 -3.88650e+01 2.00024e-04 DD step 807499 load imb.: force 24.0% Step Time Lambda 807500 16150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21643e+03 1.22476e+04 1.58314e+01 5.58673e+01 -9.10166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48426e+04 -1.54083e+04 -1.25732e+05 3.14852e+04 -9.42466e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 -6.68530e+00 1.94342e-04 DD step 807999 load imb.: force 19.4% Step Time Lambda 808000 16160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00034e+03 1.22073e+04 3.43693e+01 5.65886e+01 -9.17691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46287e+04 -1.52450e+04 -1.26344e+05 3.13061e+04 -9.50382e+04 Temperature Pressure (bar) Constr. rmsd 2.99458e+02 1.30793e+01 2.06143e-04 DD step 808499 load imb.: force 20.6% Step Time Lambda 808500 16170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36229e+03 1.22237e+04 2.67720e+01 6.09857e+01 -9.14791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47572e+04 -1.54044e+04 -1.25967e+05 3.10762e+04 -9.48907e+04 Temperature Pressure (bar) Constr. rmsd 2.97259e+02 -9.52255e+01 1.92524e-04 DD step 808999 load imb.: force 19.9% Step Time Lambda 809000 16180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03313e+03 1.23368e+04 3.55939e+01 5.40421e+01 -9.12244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52828e+04 -1.51640e+04 -1.26212e+05 3.16619e+04 -9.45498e+04 Temperature Pressure (bar) Constr. rmsd 3.02861e+02 1.46832e+02 1.94202e-04 DD step 809499 load imb.: force 21.0% Step Time Lambda 809500 16190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02289e+03 1.23911e+04 2.92003e+01 6.40104e+01 -9.10771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54150e+04 -1.53685e+04 -1.26353e+05 3.13688e+04 -9.49845e+04 Temperature Pressure (bar) Constr. rmsd 3.00058e+02 8.12219e+01 1.93358e-04 DD step 809999 load imb.: force 17.5% Step Time Lambda 810000 16200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17476e+03 1.22958e+04 2.81368e+01 5.98560e+01 -9.06530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52513e+04 -1.53095e+04 -1.25655e+05 3.11497e+04 -9.45055e+04 Temperature Pressure (bar) Constr. rmsd 2.97962e+02 4.96692e+01 2.00523e-04 DD step 810499 load imb.: force 23.3% Step Time Lambda 810500 16210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04211e+03 1.22962e+04 2.32966e+01 5.22014e+01 -9.12210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46483e+04 -1.54392e+04 -1.25895e+05 3.11731e+04 -9.47216e+04 Temperature Pressure (bar) Constr. rmsd 2.98185e+02 -6.32185e+01 1.92520e-04 DD step 810999 load imb.: force 22.3% Step Time Lambda 811000 16220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13121e+03 1.20896e+04 3.52731e+01 4.64165e+01 -9.09974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45154e+04 -1.51990e+04 -1.25409e+05 3.12434e+04 -9.41660e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 -5.60261e+01 1.92648e-04 DD step 811499 load imb.: force 21.2% Step Time Lambda 811500 16230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09686e+03 1.22741e+04 2.59566e+01 5.96319e+01 -9.14523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49951e+04 -1.53357e+04 -1.26327e+05 3.15790e+04 -9.47475e+04 Temperature Pressure (bar) Constr. rmsd 3.02069e+02 -5.07291e+01 1.98127e-04 DD step 811999 load imb.: force 21.1% Step Time Lambda 812000 16240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11827e+03 1.22407e+04 2.43923e+01 7.12932e+01 -9.15932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43807e+04 -1.53601e+04 -1.25879e+05 3.09744e+04 -9.49050e+04 Temperature Pressure (bar) Constr. rmsd 2.96285e+02 4.02843e+00 2.07775e-04 DD step 812499 load imb.: force 19.8% Step Time Lambda 812500 16250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09201e+03 1.20470e+04 2.81750e+01 5.45577e+01 -9.12184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45994e+04 -1.52650e+04 -1.25861e+05 3.15584e+04 -9.43027e+04 Temperature Pressure (bar) Constr. rmsd 3.01871e+02 -2.76788e+01 1.81472e-04 DD step 812999 load imb.: force 22.0% Step Time Lambda 813000 16260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01725e+03 1.24068e+04 4.33720e+01 4.90444e+01 -9.13536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54422e+04 -1.54846e+04 -1.26764e+05 3.11335e+04 -9.56305e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 -6.82570e+01 1.87756e-04 DD step 813499 load imb.: force 19.4% Step Time Lambda 813500 16270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19720e+03 1.22169e+04 2.82947e+01 5.05149e+01 -9.14172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49074e+04 -1.51984e+04 -1.26030e+05 3.12056e+04 -9.48246e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 -2.56448e+00 1.85808e-04 DD step 813999 load imb.: force 22.3% Step Time Lambda 814000 16280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14403e+03 1.22172e+04 3.24371e+01 3.50871e+01 -9.10067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49143e+04 -1.54086e+04 -1.25901e+05 3.14733e+04 -9.44276e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 -5.71461e+01 2.02292e-04 DD step 814499 load imb.: force 19.3% Step Time Lambda 814500 16290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05247e+03 1.22425e+04 2.45555e+01 4.08428e+01 -9.11030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46943e+04 -1.53484e+04 -1.25785e+05 3.08781e+04 -9.49073e+04 Temperature Pressure (bar) Constr. rmsd 2.95364e+02 -7.29654e+01 1.85743e-04 DD step 814999 load imb.: force 19.1% Step Time Lambda 815000 16300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04958e+03 1.22020e+04 3.62167e+01 3.51440e+01 -9.11969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41486e+04 -1.51894e+04 -1.25212e+05 3.15329e+04 -9.36790e+04 Temperature Pressure (bar) Constr. rmsd 3.01628e+02 6.17797e+01 1.98049e-04 DD step 815499 load imb.: force 17.5% Step Time Lambda 815500 16310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24270e+03 1.24633e+04 3.83409e+01 7.67099e+01 -9.12743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50258e+04 -1.53931e+04 -1.25872e+05 3.12861e+04 -9.45860e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 -2.48072e+01 1.92848e-04 DD step 815999 load imb.: force 18.1% Step Time Lambda 816000 16320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03774e+03 1.22809e+04 3.17324e+01 5.31377e+01 -9.09804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46175e+04 -1.53146e+04 -1.25509e+05 3.08947e+04 -9.46142e+04 Temperature Pressure (bar) Constr. rmsd 2.95523e+02 1.65266e+01 1.92374e-04 DD step 816499 load imb.: force 26.3% Step Time Lambda 816500 16330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14227e+03 1.23766e+04 2.86630e+01 4.87268e+01 -9.13655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48540e+04 -1.54245e+04 -1.26048e+05 3.13051e+04 -9.47427e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 -7.22703e+01 2.02160e-04 DD step 816999 load imb.: force 21.5% Step Time Lambda 817000 16340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15117e+03 1.20716e+04 2.26782e+01 5.69991e+01 -9.07984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48495e+04 -1.52111e+04 -1.25557e+05 3.09889e+04 -9.45678e+04 Temperature Pressure (bar) Constr. rmsd 2.96424e+02 9.54637e+01 1.88468e-04 DD step 817499 load imb.: force 21.4% Step Time Lambda 817500 16350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34633e+03 1.22078e+04 2.44360e+01 7.09383e+01 -9.17370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43996e+04 -1.52298e+04 -1.25717e+05 3.17768e+04 -9.39401e+04 Temperature Pressure (bar) Constr. rmsd 3.03960e+02 2.80345e+01 1.99290e-04 DD step 817999 load imb.: force 20.1% Step Time Lambda 818000 16360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10651e+03 1.22209e+04 2.40474e+01 5.46466e+01 -9.06614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54771e+04 -1.54071e+04 -1.26140e+05 3.15619e+04 -9.45776e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 8.11815e+01 1.95172e-04 DD step 818499 load imb.: force 20.8% Step Time Lambda 818500 16370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08737e+03 1.22690e+04 1.66637e+01 7.98907e+01 -9.09837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54496e+04 -1.51943e+04 -1.26175e+05 3.18773e+04 -9.42973e+04 Temperature Pressure (bar) Constr. rmsd 3.04922e+02 -8.09747e+01 2.07605e-04 DD step 818999 load imb.: force 21.4% Step Time Lambda 819000 16380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07719e+03 1.23373e+04 3.20792e+01 6.55523e+01 -9.15372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45498e+04 -1.53748e+04 -1.25950e+05 3.18514e+04 -9.40982e+04 Temperature Pressure (bar) Constr. rmsd 3.04674e+02 -1.00665e+02 2.03208e-04 DD step 819499 load imb.: force 18.2% Step Time Lambda 819500 16390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10577e+03 1.20651e+04 3.27352e+01 6.16828e+01 -9.10306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51861e+04 -1.51719e+04 -1.26123e+05 3.19344e+04 -9.41889e+04 Temperature Pressure (bar) Constr. rmsd 3.05468e+02 1.19019e+02 2.03376e-04 DD step 819999 load imb.: force 20.7% Step Time Lambda 820000 16400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03686e+03 1.24860e+04 1.82527e+01 6.38769e+01 -9.16251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43943e+04 -1.52888e+04 -1.25703e+05 3.13403e+04 -9.43629e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 1.77219e+01 1.86982e-04 DD step 820499 load imb.: force 19.9% Step Time Lambda 820500 16410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96796e+03 1.24778e+04 3.61304e+01 6.56538e+01 -9.12633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55915e+04 -1.53819e+04 -1.26689e+05 3.17209e+04 -9.49683e+04 Temperature Pressure (bar) Constr. rmsd 3.03426e+02 1.17393e+01 1.83943e-04 DD step 820999 load imb.: force 20.0% Step Time Lambda 821000 16420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10369e+03 1.22525e+04 2.12671e+01 6.63031e+01 -9.11979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50819e+04 -1.53630e+04 -1.26199e+05 3.12439e+04 -9.49550e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 9.39389e+01 1.93753e-04 DD step 821499 load imb.: force 18.2% Step Time Lambda 821500 16430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13019e+03 1.24017e+04 2.67828e+01 7.46951e+01 -9.09441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54325e+04 -1.53106e+04 -1.26054e+05 3.13968e+04 -9.46570e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 -7.78201e+01 1.95195e-04 DD step 821999 load imb.: force 19.0% Step Time Lambda 822000 16440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32022e+03 1.21303e+04 3.24699e+01 4.93237e+01 -9.14120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48039e+04 -1.53770e+04 -1.26061e+05 3.13405e+04 -9.47201e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 8.80042e+01 1.90642e-04 DD step 822499 load imb.: force 24.6% Step Time Lambda 822500 16450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06091e+03 1.22123e+04 4.48242e+01 6.15184e+01 -9.11819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46441e+04 -1.52572e+04 -1.25704e+05 3.13396e+04 -9.43640e+04 Temperature Pressure (bar) Constr. rmsd 2.99779e+02 -4.01654e+01 2.02197e-04 DD step 822999 load imb.: force 20.0% Step Time Lambda 823000 16460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12751e+03 1.21079e+04 4.33909e+01 5.44590e+01 -9.16758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45725e+04 -1.52076e+04 -1.26123e+05 3.11683e+04 -9.49543e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 -9.43781e+01 1.97214e-04 DD step 823499 load imb.: force 21.4% Step Time Lambda 823500 16470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07760e+03 1.24430e+04 3.51204e+01 5.59198e+01 -9.14766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47182e+04 -1.53081e+04 -1.25891e+05 3.12884e+04 -9.46028e+04 Temperature Pressure (bar) Constr. rmsd 2.99289e+02 -8.98596e+01 1.92891e-04 DD step 823999 load imb.: force 20.6% Step Time Lambda 824000 16480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27652e+03 1.22982e+04 5.10287e+01 5.64451e+01 -9.14098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53998e+04 -1.53013e+04 -1.26429e+05 3.12469e+04 -9.51818e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 3.60918e+00 1.98578e-04 DD step 824499 load imb.: force 21.9% Step Time Lambda 824500 16490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87934e+03 1.22045e+04 2.54450e+01 4.78443e+01 -9.10002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54603e+04 -1.51313e+04 -1.26435e+05 3.16627e+04 -9.47721e+04 Temperature Pressure (bar) Constr. rmsd 3.02869e+02 -2.40730e+01 1.96287e-04 DD step 824999 load imb.: force 20.8% Step Time Lambda 825000 16500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20832e+03 1.22224e+04 3.33528e+01 7.15678e+01 -9.16636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47778e+04 -1.52957e+04 -1.26202e+05 3.14860e+04 -9.47155e+04 Temperature Pressure (bar) Constr. rmsd 3.01179e+02 6.45076e+01 1.76928e-04 DD step 825499 load imb.: force 19.3% Step Time Lambda 825500 16510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01462e+03 1.21113e+04 1.75961e+01 6.14012e+01 -9.12232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36808e+04 -1.51524e+04 -1.24851e+05 3.15136e+04 -9.33378e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 -1.87479e+02 1.90917e-04 DD step 825999 load imb.: force 20.0% Step Time Lambda 826000 16520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09816e+03 1.24709e+04 2.53675e+01 4.40900e+01 -9.10730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53666e+04 -1.53743e+04 -1.26175e+05 3.17203e+04 -9.44551e+04 Temperature Pressure (bar) Constr. rmsd 3.03420e+02 -3.51842e+01 2.03521e-04 DD step 826499 load imb.: force 21.1% Step Time Lambda 826500 16530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20763e+03 1.23444e+04 2.68288e+01 6.16790e+01 -9.11871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47101e+04 -1.53409e+04 -1.25598e+05 3.20199e+04 -9.35776e+04 Temperature Pressure (bar) Constr. rmsd 3.06286e+02 -6.28286e+01 2.00944e-04 DD step 826999 load imb.: force 21.7% Step Time Lambda 827000 16540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93571e+03 1.22218e+04 2.65486e+01 4.88630e+01 -9.09764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49366e+04 -1.50685e+04 -1.25749e+05 3.14792e+04 -9.42694e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 -2.00777e+01 1.93283e-04 DD step 827499 load imb.: force 22.9% Step Time Lambda 827500 16550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93293e+03 1.22342e+04 2.58542e+01 5.57372e+01 -9.13865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45742e+04 -1.50958e+04 -1.25808e+05 3.10908e+04 -9.47170e+04 Temperature Pressure (bar) Constr. rmsd 2.97398e+02 -7.70685e+01 1.98529e-04 DD step 827999 load imb.: force 18.5% Step Time Lambda 828000 16560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02617e+03 1.22889e+04 3.35972e+01 4.57586e+01 -9.15241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46978e+04 -1.52856e+04 -1.26113e+05 3.15510e+04 -9.45621e+04 Temperature Pressure (bar) Constr. rmsd 3.01801e+02 -2.17147e+01 1.96883e-04 DD step 828499 load imb.: force 23.6% Step Time Lambda 828500 16570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21235e+03 1.22120e+04 4.26380e+01 7.75164e+01 -9.12052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48382e+04 -1.52836e+04 -1.25782e+05 3.10520e+04 -9.47304e+04 Temperature Pressure (bar) Constr. rmsd 2.97028e+02 8.37921e+01 1.78733e-04 DD step 828999 load imb.: force 18.9% Step Time Lambda 829000 16580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91935e+03 1.23775e+04 3.49109e+01 6.69107e+01 -9.15015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49283e+04 -1.53152e+04 -1.26346e+05 3.14108e+04 -9.49356e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 2.57215e+01 2.08595e-04 DD step 829499 load imb.: force 23.1% Step Time Lambda 829500 16590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20068e+03 1.21544e+04 1.54580e+01 6.73542e+01 -9.13010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42877e+04 -1.52635e+04 -1.25414e+05 3.13071e+04 -9.41072e+04 Temperature Pressure (bar) Constr. rmsd 2.99467e+02 -6.31522e+01 2.02326e-04 DD step 829999 load imb.: force 21.6% Step Time Lambda 830000 16600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16159e+03 1.20331e+04 4.16856e+01 6.67964e+01 -9.14676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43707e+04 -1.52279e+04 -1.25763e+05 3.20775e+04 -9.36856e+04 Temperature Pressure (bar) Constr. rmsd 3.06837e+02 7.57442e+01 2.08242e-04 DD step 830499 load imb.: force 18.5% Step Time Lambda 830500 16610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09807e+03 1.20707e+04 2.69864e+01 6.56348e+01 -9.10968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38978e+04 -1.51487e+04 -1.24882e+05 3.11918e+04 -9.36901e+04 Temperature Pressure (bar) Constr. rmsd 2.98364e+02 -5.28844e+01 2.01039e-04 DD step 830999 load imb.: force 20.9% Step Time Lambda 831000 16620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12258e+03 1.22645e+04 3.21852e+01 6.00845e+01 -9.11194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48034e+04 -1.51603e+04 -1.25604e+05 3.14635e+04 -9.41402e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 -8.39975e+00 2.01187e-04 DD step 831499 load imb.: force 18.0% Step Time Lambda 831500 16630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24011e+03 1.24814e+04 4.28012e+01 7.81936e+01 -9.11884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53345e+04 -1.53896e+04 -1.26070e+05 3.11568e+04 -9.49131e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 -2.62324e+01 1.85488e-04 DD step 831999 load imb.: force 20.1% Step Time Lambda 832000 16640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16759e+03 1.22179e+04 6.21708e+01 7.92094e+01 -9.05312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51788e+04 -1.52551e+04 -1.25438e+05 3.13439e+04 -9.40943e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 1.05009e+01 2.08119e-04 DD step 832499 load imb.: force 19.6% Step Time Lambda 832500 16650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14762e+03 1.19568e+04 5.97881e+01 7.38307e+01 -9.13880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46207e+04 -1.51433e+04 -1.25914e+05 3.16062e+04 -9.43077e+04 Temperature Pressure (bar) Constr. rmsd 3.02329e+02 3.83257e+01 1.96781e-04 DD step 832999 load imb.: force 23.6% Step Time Lambda 833000 16660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95531e+03 1.25995e+04 2.98277e+01 4.60866e+01 -9.08931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54133e+04 -1.53944e+04 -1.26070e+05 3.10751e+04 -9.49949e+04 Temperature Pressure (bar) Constr. rmsd 2.97249e+02 1.04302e+01 1.87322e-04 DD step 833499 load imb.: force 25.2% Step Time Lambda 833500 16670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13912e+03 1.22981e+04 3.70803e+01 4.93782e+01 -9.08418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54990e+04 -1.53517e+04 -1.26169e+05 3.12772e+04 -9.48917e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 -3.37423e+01 1.92955e-04 DD step 833999 load imb.: force 22.6% Step Time Lambda 834000 16680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17514e+03 1.21942e+04 2.72982e+01 6.93854e+01 -9.13052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45473e+04 -1.52624e+04 -1.25649e+05 3.12127e+04 -9.44361e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 -7.95345e+01 2.06484e-04 DD step 834499 load imb.: force 17.4% Step Time Lambda 834500 16690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14049e+03 1.26473e+04 4.13900e+01 8.16248e+01 -9.13394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53261e+04 -1.53436e+04 -1.26098e+05 3.09834e+04 -9.51150e+04 Temperature Pressure (bar) Constr. rmsd 2.96371e+02 -7.82046e+01 1.80769e-04 DD step 834999 load imb.: force 18.1% Step Time Lambda 835000 16700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15672e+03 1.22797e+04 5.09556e+01 6.38600e+01 -9.11296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49702e+04 -1.53379e+04 -1.25886e+05 3.18077e+04 -9.40788e+04 Temperature Pressure (bar) Constr. rmsd 3.04256e+02 -7.26341e+01 2.05923e-04 DD step 835499 load imb.: force 22.1% Step Time Lambda 835500 16710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07281e+03 1.22145e+04 6.40666e+01 6.96385e+01 -9.14810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46582e+04 -1.52333e+04 -1.25951e+05 3.11541e+04 -9.47973e+04 Temperature Pressure (bar) Constr. rmsd 2.98004e+02 1.10787e+02 1.89799e-04 DD step 835999 load imb.: force 17.4% Step Time Lambda 836000 16720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26492e+03 1.22287e+04 2.97909e+01 6.52815e+01 -9.12667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48201e+04 -1.52987e+04 -1.25797e+05 3.10391e+04 -9.47577e+04 Temperature Pressure (bar) Constr. rmsd 2.96904e+02 1.22467e+02 1.90132e-04 DD step 836499 load imb.: force 19.4% Step Time Lambda 836500 16730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87802e+03 1.22325e+04 3.94533e+01 6.32439e+01 -9.07350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40980e+04 -1.51437e+04 -1.24763e+05 3.15872e+04 -9.31762e+04 Temperature Pressure (bar) Constr. rmsd 3.02147e+02 -3.31407e+01 2.00145e-04 DD step 836999 load imb.: force 20.3% Step Time Lambda 837000 16740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01735e+03 1.23545e+04 4.49705e+01 6.58083e+01 -9.09387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49942e+04 -1.51788e+04 -1.25629e+05 3.14425e+04 -9.41865e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 6.48130e+01 1.96170e-04 DD step 837499 load imb.: force 17.8% Step Time Lambda 837500 16750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98749e+03 1.22959e+04 2.30378e+01 7.21777e+01 -9.08413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46567e+04 -1.51971e+04 -1.25317e+05 3.11320e+04 -9.41845e+04 Temperature Pressure (bar) Constr. rmsd 2.97793e+02 -9.55885e+01 1.86171e-04 DD step 837999 load imb.: force 22.1% Step Time Lambda 838000 16760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98323e+03 1.23978e+04 2.98555e+01 7.00519e+01 -9.10193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49773e+04 -1.53660e+04 -1.25882e+05 3.10765e+04 -9.48052e+04 Temperature Pressure (bar) Constr. rmsd 2.97262e+02 -1.38203e+01 1.86760e-04 DD step 838499 load imb.: force 19.5% Step Time Lambda 838500 16770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02230e+03 1.21998e+04 3.42782e+01 6.45706e+01 -9.09455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45801e+04 -1.53381e+04 -1.25543e+05 3.12175e+04 -9.43252e+04 Temperature Pressure (bar) Constr. rmsd 2.98611e+02 -1.65432e+01 1.93469e-04 DD step 838999 load imb.: force 21.0% Step Time Lambda 839000 16780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08223e+03 1.23842e+04 2.38909e+01 6.73215e+01 -9.14346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52017e+04 -1.51499e+04 -1.26228e+05 3.15958e+04 -9.46327e+04 Temperature Pressure (bar) Constr. rmsd 3.02229e+02 -2.83386e+01 2.14891e-04 DD step 839499 load imb.: force 19.0% Step Time Lambda 839500 16790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14383e+03 1.23401e+04 3.67502e+01 3.67371e+01 -9.09450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45529e+04 -1.52643e+04 -1.25205e+05 3.16882e+04 -9.35165e+04 Temperature Pressure (bar) Constr. rmsd 3.03113e+02 3.91265e+01 2.05666e-04 DD step 839999 load imb.: force 17.0% Step Time Lambda 840000 16800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21438e+03 1.21507e+04 2.29043e+01 5.80161e+01 -9.09096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48245e+04 -1.52780e+04 -1.25566e+05 3.07569e+04 -9.48092e+04 Temperature Pressure (bar) Constr. rmsd 2.94205e+02 1.79802e+01 1.88022e-04 DD step 840499 load imb.: force 22.4% Step Time Lambda 840500 16810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18092e+03 1.22956e+04 3.43818e+01 6.51809e+01 -9.16082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45093e+04 -1.53095e+04 -1.25851e+05 3.09328e+04 -9.49180e+04 Temperature Pressure (bar) Constr. rmsd 2.95888e+02 -4.55673e+01 2.00458e-04 DD step 840999 load imb.: force 17.9% Step Time Lambda 841000 16820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09922e+03 1.22518e+04 4.32719e+01 5.16207e+01 -9.07570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46582e+04 -1.52508e+04 -1.25220e+05 3.13342e+04 -9.38860e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 3.60254e+01 1.92384e-04 DD step 841499 load imb.: force 18.4% Step Time Lambda 841500 16830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91958e+03 1.24228e+04 3.28911e+01 7.47260e+01 -9.06333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47698e+04 -1.52393e+04 -1.25192e+05 3.16413e+04 -9.35511e+04 Temperature Pressure (bar) Constr. rmsd 3.02665e+02 1.63232e+01 2.04738e-04 DD step 841999 load imb.: force 19.2% Step Time Lambda 842000 16840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15173e+03 1.23991e+04 3.46537e+01 5.15553e+01 -9.09920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51041e+04 -1.53228e+04 -1.25782e+05 3.15775e+04 -9.42044e+04 Temperature Pressure (bar) Constr. rmsd 3.02054e+02 6.45506e+01 1.86318e-04 DD step 842499 load imb.: force 18.5% Step Time Lambda 842500 16850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17681e+03 1.23902e+04 3.80242e+01 8.93028e+01 -9.12837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53604e+04 -1.54611e+04 -1.26411e+05 3.14277e+04 -9.49831e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 -5.58854e+01 1.98196e-04 DD step 842999 load imb.: force 21.5% Step Time Lambda 843000 16860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07345e+03 1.20153e+04 4.47900e+01 5.46342e+01 -9.13155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47106e+04 -1.51979e+04 -1.26036e+05 3.11931e+04 -9.48428e+04 Temperature Pressure (bar) Constr. rmsd 2.98377e+02 -6.97964e+01 1.84888e-04 DD step 843499 load imb.: force 18.4% Step Time Lambda 843500 16870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97528e+03 1.24417e+04 2.70176e+01 6.39682e+01 -9.09905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49103e+04 -1.53131e+04 -1.25706e+05 3.14836e+04 -9.42223e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 4.20220e+01 1.95276e-04 DD step 843999 load imb.: force 18.1% Step Time Lambda 844000 16880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13541e+03 1.24737e+04 2.69738e+01 6.82969e+01 -9.12873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49318e+04 -1.53011e+04 -1.25816e+05 3.13961e+04 -9.44198e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 2.20387e+01 1.92125e-04 DD step 844499 load imb.: force 17.2% Step Time Lambda 844500 16890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20784e+03 1.21839e+04 2.37553e+01 5.63960e+01 -9.15372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49198e+04 -1.52966e+04 -1.26282e+05 3.13627e+04 -9.49190e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 2.11956e+01 1.86207e-04 DD step 844999 load imb.: force 21.7% Step Time Lambda 845000 16900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28100e+03 1.24361e+04 3.36512e+01 6.65958e+01 -9.10047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54509e+04 -1.54225e+04 -1.26061e+05 3.14918e+04 -9.45690e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 6.02536e+01 1.99672e-04 DD step 845499 load imb.: force 18.9% Step Time Lambda 845500 16910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80705e+03 1.24873e+04 4.03381e+01 6.32850e+01 -9.14340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47352e+04 -1.52215e+04 -1.25993e+05 3.13225e+04 -9.46702e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 -5.90362e+01 1.81873e-04 DD step 845999 load imb.: force 19.6% Step Time Lambda 846000 16920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11282e+03 1.22641e+04 3.67721e+01 7.12076e+01 -9.15033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46322e+04 -1.52558e+04 -1.25906e+05 3.14346e+04 -9.44718e+04 Temperature Pressure (bar) Constr. rmsd 3.00687e+02 5.30648e+01 2.01455e-04 DD step 846499 load imb.: force 17.6% Step Time Lambda 846500 16930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00033e+03 1.23901e+04 2.32908e+01 6.05487e+01 -9.12464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50694e+04 -1.53962e+04 -1.26238e+05 3.11535e+04 -9.50843e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 -6.52921e+01 1.91287e-04 DD step 846999 load imb.: force 20.0% Step Time Lambda 847000 16940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18076e+03 1.20907e+04 3.90824e+01 8.40267e+01 -9.18225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42786e+04 -1.52842e+04 -1.25991e+05 3.13001e+04 -9.46906e+04 Temperature Pressure (bar) Constr. rmsd 2.99401e+02 6.23217e+01 1.98095e-04 DD step 847499 load imb.: force 18.7% Step Time Lambda 847500 16950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90179e+03 1.21740e+04 3.33069e+01 6.71838e+01 -9.13144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47349e+04 -1.51791e+04 -1.26052e+05 3.12415e+04 -9.48106e+04 Temperature Pressure (bar) Constr. rmsd 2.98840e+02 -1.48998e+01 2.01353e-04 DD step 847999 load imb.: force 20.3% Step Time Lambda 848000 16960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11540e+03 1.22172e+04 3.15239e+01 7.60596e+01 -9.09220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52201e+04 -1.53571e+04 -1.26059e+05 3.13287e+04 -9.47303e+04 Temperature Pressure (bar) Constr. rmsd 2.99674e+02 -6.90548e+01 1.90914e-04 DD step 848499 load imb.: force 20.5% Step Time Lambda 848500 16970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08673e+03 1.22444e+04 3.58427e+01 3.95560e+01 -9.08485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53082e+04 -1.52558e+04 -1.26006e+05 3.14043e+04 -9.46017e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 2.91519e+01 2.00047e-04 DD step 848999 load imb.: force 18.6% Step Time Lambda 849000 16980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00958e+03 1.22929e+04 3.36427e+01 8.47740e+01 -9.10723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47971e+04 -1.53375e+04 -1.25786e+05 3.10874e+04 -9.46987e+04 Temperature Pressure (bar) Constr. rmsd 2.97366e+02 -5.63976e+01 2.00705e-04 DD step 849499 load imb.: force 17.8% Step Time Lambda 849500 16990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03043e+03 1.23173e+04 2.00863e+01 6.20090e+01 -9.12579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44139e+04 -1.52334e+04 -1.25475e+05 3.09552e+04 -9.45202e+04 Temperature Pressure (bar) Constr. rmsd 2.96101e+02 -8.55573e+01 1.94610e-04 DD step 849999 load imb.: force 20.6% Step Time Lambda 850000 17000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06907e+03 1.21964e+04 1.57133e+01 4.67116e+01 -9.10688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47959e+04 -1.52694e+04 -1.25806e+05 3.14013e+04 -9.44050e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 2.63919e+01 1.87952e-04 DD step 850499 load imb.: force 24.5% Step Time Lambda 850500 17010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28840e+03 1.24799e+04 1.41349e+01 7.25646e+01 -9.16982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51089e+04 -1.54212e+04 -1.26373e+05 3.12474e+04 -9.51260e+04 Temperature Pressure (bar) Constr. rmsd 2.98896e+02 3.31294e+01 1.87661e-04 DD step 850999 load imb.: force 19.4% Step Time Lambda 851000 17020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13694e+03 1.27074e+04 2.23331e+01 5.01238e+01 -9.12312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.61428e+04 -1.54966e+04 -1.26954e+05 3.09826e+04 -9.59712e+04 Temperature Pressure (bar) Constr. rmsd 2.96363e+02 8.30440e+01 1.88539e-04 DD step 851499 load imb.: force 21.1% Step Time Lambda 851500 17030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14468e+03 1.23544e+04 2.41154e+01 8.72159e+01 -9.10120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52805e+04 -1.52503e+04 -1.25932e+05 3.17796e+04 -9.41528e+04 Temperature Pressure (bar) Constr. rmsd 3.03987e+02 6.65653e+00 1.97277e-04 DD step 851999 load imb.: force 21.0% Step Time Lambda 852000 17040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06046e+03 1.21261e+04 3.96840e+01 5.78392e+01 -9.11598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45747e+04 -1.52657e+04 -1.25716e+05 3.11702e+04 -9.45458e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 -5.21002e+01 1.91293e-04 DD step 852499 load imb.: force 17.9% Step Time Lambda 852500 17050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24617e+03 1.23094e+04 3.42738e+01 6.13051e+01 -9.13704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48449e+04 -1.53584e+04 -1.25922e+05 3.13638e+04 -9.45586e+04 Temperature Pressure (bar) Constr. rmsd 3.00010e+02 -9.82538e+01 1.93032e-04 DD step 852999 load imb.: force 23.7% Step Time Lambda 853000 17060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26754e+03 1.23276e+04 2.49031e+01 8.88935e+01 -9.11797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48496e+04 -1.53649e+04 -1.25685e+05 3.14537e+04 -9.42316e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 -4.36810e+01 2.02988e-04 DD step 853499 load imb.: force 18.4% Step Time Lambda 853500 17070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31180e+03 1.23404e+04 2.48455e+01 6.35367e+01 -9.12419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49040e+04 -1.54270e+04 -1.25832e+05 3.16319e+04 -9.42005e+04 Temperature Pressure (bar) Constr. rmsd 3.02575e+02 -4.37670e+01 1.96245e-04 DD step 853999 load imb.: force 19.5% Step Time Lambda 854000 17080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07527e+03 1.22405e+04 2.74430e+01 6.98127e+01 -9.10625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47846e+04 -1.53220e+04 -1.25756e+05 3.12221e+04 -9.45340e+04 Temperature Pressure (bar) Constr. rmsd 2.98655e+02 -3.30736e+00 2.00341e-04 DD step 854499 load imb.: force 18.2% Step Time Lambda 854500 17090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25623e+03 1.22150e+04 4.26103e+01 6.23582e+01 -9.14576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52591e+04 -1.54058e+04 -1.26546e+05 3.16040e+04 -9.49423e+04 Temperature Pressure (bar) Constr. rmsd 3.02308e+02 5.79858e+01 1.86018e-04 DD step 854999 load imb.: force 19.5% Step Time Lambda 855000 17100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15805e+03 1.22560e+04 2.83776e+01 4.29577e+01 -9.14085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47202e+04 -1.53445e+04 -1.25988e+05 3.14416e+04 -9.45463e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 -3.35116e+01 2.00983e-04 DD step 855499 load imb.: force 22.3% Step Time Lambda 855500 17110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09272e+03 1.21552e+04 4.96923e+01 9.82785e+01 -9.20004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43323e+04 -1.52864e+04 -1.26223e+05 3.16930e+04 -9.45302e+04 Temperature Pressure (bar) Constr. rmsd 3.03159e+02 6.36711e-01 1.94037e-04 DD step 855999 load imb.: force 24.1% Step Time Lambda 856000 17120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03581e+03 1.21973e+04 2.46574e+01 5.22235e+01 -9.05844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56087e+04 -1.51668e+04 -1.26050e+05 3.15935e+04 -9.44564e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 -8.10659e+00 2.03558e-04 DD step 856499 load imb.: force 17.8% Step Time Lambda 856500 17130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95990e+03 1.22454e+04 2.53674e+01 8.71197e+01 -9.13531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48651e+04 -1.52788e+04 -1.26179e+05 3.12120e+04 -9.49672e+04 Temperature Pressure (bar) Constr. rmsd 2.98558e+02 7.77641e+00 1.92241e-04 DD step 856999 load imb.: force 20.7% Step Time Lambda 857000 17140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26289e+03 1.22323e+04 3.45078e+01 5.24759e+01 -9.08890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54203e+04 -1.53528e+04 -1.26080e+05 3.14231e+04 -9.46569e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 4.89943e+01 1.90056e-04 DD step 857499 load imb.: force 19.7% Step Time Lambda 857500 17150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19069e+03 1.23411e+04 2.24340e+01 6.60540e+01 -9.05250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49460e+04 -1.53840e+04 -1.25235e+05 3.10782e+04 -9.41566e+04 Temperature Pressure (bar) Constr. rmsd 2.97278e+02 2.42685e+01 1.95883e-04 DD step 857999 load imb.: force 23.9% Step Time Lambda 858000 17160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89302e+03 1.20442e+04 4.36508e+01 7.31070e+01 -9.12570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45119e+04 -1.52161e+04 -1.25931e+05 3.13184e+04 -9.46127e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 -2.26711e+01 1.83588e-04 DD step 858499 load imb.: force 21.9% Step Time Lambda 858500 17170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02487e+03 1.20926e+04 3.48327e+01 4.97160e+01 -9.07481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48763e+04 -1.50785e+04 -1.25501e+05 3.10343e+04 -9.44665e+04 Temperature Pressure (bar) Constr. rmsd 2.96858e+02 4.81990e+00 1.87871e-04 DD step 858999 load imb.: force 21.6% Step Time Lambda 859000 17180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10860e+03 1.22350e+04 3.18935e+01 4.25176e+01 -9.13131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47376e+04 -1.52299e+04 -1.25863e+05 3.20169e+04 -9.38457e+04 Temperature Pressure (bar) Constr. rmsd 3.06257e+02 2.84848e+01 1.92286e-04 DD step 859499 load imb.: force 19.0% Step Time Lambda 859500 17190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94943e+03 1.24486e+04 3.17375e+01 5.99711e+01 -9.10917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45889e+04 -1.53250e+04 -1.25516e+05 3.16724e+04 -9.38434e+04 Temperature Pressure (bar) Constr. rmsd 3.02962e+02 -2.49336e+01 1.97163e-04 DD step 859999 load imb.: force 18.9% Step Time Lambda 860000 17200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16073e+03 1.21673e+04 1.98946e+01 5.27911e+01 -9.14354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45898e+04 -1.52868e+04 -1.25911e+05 3.10131e+04 -9.48982e+04 Temperature Pressure (bar) Constr. rmsd 2.96655e+02 -4.08639e+01 1.99365e-04 DD step 860499 load imb.: force 21.7% Step Time Lambda 860500 17210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06719e+03 1.22446e+04 3.15910e+01 7.89417e+01 -9.04277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49239e+04 -1.53029e+04 -1.25232e+05 3.16958e+04 -9.35364e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 -8.19100e+00 2.02495e-04 DD step 860999 load imb.: force 21.1% Step Time Lambda 861000 17220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88271e+03 1.21736e+04 3.60661e+01 6.13560e+01 -9.06611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50336e+04 -1.53068e+04 -1.25848e+05 3.16729e+04 -9.41750e+04 Temperature Pressure (bar) Constr. rmsd 3.02967e+02 5.33607e+01 2.01389e-04 DD step 861499 load imb.: force 19.3% Step Time Lambda 861500 17230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11029e+03 1.22070e+04 2.74423e+01 5.66576e+01 -9.06856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44959e+04 -1.52556e+04 -1.25036e+05 3.11975e+04 -9.38382e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 -4.71426e+01 1.95909e-04 DD step 861999 load imb.: force 21.5% Step Time Lambda 862000 17240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98103e+03 1.23666e+04 1.97217e+01 5.48631e+01 -9.10902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47878e+04 -1.52197e+04 -1.25676e+05 3.14563e+04 -9.42192e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 -7.51713e+01 1.91013e-04 DD step 862499 load imb.: force 22.4% Step Time Lambda 862500 17250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29722e+03 1.20921e+04 5.47341e+01 5.16976e+01 -9.14311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48093e+04 -1.52344e+04 -1.25979e+05 3.15841e+04 -9.43949e+04 Temperature Pressure (bar) Constr. rmsd 3.02118e+02 -6.42989e+01 1.98967e-04 DD step 862999 load imb.: force 25.0% Step Time Lambda 863000 17260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19393e+03 1.21530e+04 1.83951e+01 8.15953e+01 -9.10290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44014e+04 -1.51728e+04 -1.25156e+05 3.12878e+04 -9.38685e+04 Temperature Pressure (bar) Constr. rmsd 2.99283e+02 7.62842e+01 1.96305e-04 DD step 863499 load imb.: force 19.7% Step Time Lambda 863500 17270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92976e+03 1.24016e+04 1.93084e+01 6.80499e+01 -9.07475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50577e+04 -1.52527e+04 -1.25639e+05 3.10327e+04 -9.46066e+04 Temperature Pressure (bar) Constr. rmsd 2.96843e+02 -6.15823e+01 1.89063e-04 DD step 863999 load imb.: force 21.4% Step Time Lambda 864000 17280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99990e+03 1.23573e+04 3.47069e+01 6.60490e+01 -9.11777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47915e+04 -1.52305e+04 -1.25742e+05 3.16487e+04 -9.40930e+04 Temperature Pressure (bar) Constr. rmsd 3.02735e+02 4.34412e+01 2.02626e-04 DD step 864499 load imb.: force 20.0% Step Time Lambda 864500 17290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88798e+03 1.22941e+04 2.53141e+01 8.24320e+01 -9.05077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49673e+04 -1.53592e+04 -1.25544e+05 3.16003e+04 -9.39441e+04 Temperature Pressure (bar) Constr. rmsd 3.02272e+02 -9.20396e+01 1.89781e-04 DD step 864999 load imb.: force 21.3% Step Time Lambda 865000 17300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81128e+03 1.21576e+04 2.61642e+01 7.10269e+01 -9.12993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44670e+04 -1.52357e+04 -1.25936e+05 3.13567e+04 -9.45793e+04 Temperature Pressure (bar) Constr. rmsd 2.99942e+02 2.98441e+01 1.88850e-04 DD step 865499 load imb.: force 18.9% Step Time Lambda 865500 17310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20227e+03 1.22352e+04 2.99428e+01 5.34531e+01 -9.09629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53270e+04 -1.54254e+04 -1.26194e+05 3.16749e+04 -9.45196e+04 Temperature Pressure (bar) Constr. rmsd 3.02986e+02 5.36701e+01 1.96654e-04 DD step 865999 load imb.: force 18.4% Step Time Lambda 866000 17320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04635e+03 1.22805e+04 3.31950e+01 6.42349e+01 -9.16879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55664e+04 -1.54576e+04 -1.27288e+05 3.17782e+04 -9.55094e+04 Temperature Pressure (bar) Constr. rmsd 3.03974e+02 7.91256e+01 2.07438e-04 DD step 866499 load imb.: force 20.1% Step Time Lambda 866500 17330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31144e+03 1.24030e+04 2.46431e+01 6.71301e+01 -9.12484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53145e+04 -1.54080e+04 -1.26165e+05 3.13131e+04 -9.48516e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 2.51518e+01 1.84148e-04 DD step 866999 load imb.: force 21.4% Step Time Lambda 867000 17340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13773e+03 1.22888e+04 3.60914e+01 4.24100e+01 -9.11260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48079e+04 -1.53040e+04 -1.25733e+05 3.10609e+04 -9.46720e+04 Temperature Pressure (bar) Constr. rmsd 2.97113e+02 -2.90497e+01 1.97363e-04 DD step 867499 load imb.: force 20.2% Step Time Lambda 867500 17350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02850e+03 1.23203e+04 2.63058e+01 6.27309e+01 -9.14553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51666e+04 -1.53456e+04 -1.26530e+05 3.15134e+04 -9.50164e+04 Temperature Pressure (bar) Constr. rmsd 3.01441e+02 -4.76941e+00 1.97730e-04 DD step 867999 load imb.: force 19.8% Step Time Lambda 868000 17360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03829e+03 1.23918e+04 1.42926e+01 6.30119e+01 -9.11825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50577e+04 -1.53368e+04 -1.26070e+05 3.13871e+04 -9.46825e+04 Temperature Pressure (bar) Constr. rmsd 3.00233e+02 3.94698e+01 1.87307e-04 DD step 868499 load imb.: force 21.3% Step Time Lambda 868500 17370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09800e+03 1.23720e+04 2.20985e+01 5.80317e+01 -9.12569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52507e+04 -1.54442e+04 -1.26402e+05 3.10574e+04 -9.53442e+04 Temperature Pressure (bar) Constr. rmsd 2.97079e+02 3.71413e+01 1.94691e-04 DD step 868999 load imb.: force 22.8% Step Time Lambda 869000 17380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98965e+03 1.22100e+04 2.40315e+01 5.13973e+01 -9.12529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48844e+04 -1.52157e+04 -1.26078e+05 3.19199e+04 -9.41580e+04 Temperature Pressure (bar) Constr. rmsd 3.05329e+02 -4.71813e+01 2.11077e-04 DD step 869499 load imb.: force 19.4% Step Time Lambda 869500 17390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16161e+03 1.23843e+04 2.37838e+01 5.78359e+01 -9.15137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49357e+04 -1.53278e+04 -1.26150e+05 3.15591e+04 -9.45905e+04 Temperature Pressure (bar) Constr. rmsd 3.01878e+02 2.29590e+01 1.99289e-04 DD step 869999 load imb.: force 20.5% Step Time Lambda 870000 17400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14641e+03 1.22879e+04 2.34768e+01 8.33701e+01 -9.12326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47581e+04 -1.52049e+04 -1.25654e+05 3.18486e+04 -9.38058e+04 Temperature Pressure (bar) Constr. rmsd 3.04648e+02 1.12827e+01 2.00675e-04 DD step 870499 load imb.: force 20.0% Step Time Lambda 870500 17410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01380e+03 1.21166e+04 2.83813e+01 5.54930e+01 -9.10614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47239e+04 -1.52493e+04 -1.25820e+05 3.16418e+04 -9.41786e+04 Temperature Pressure (bar) Constr. rmsd 3.02669e+02 7.72799e+00 1.91107e-04 DD step 870999 load imb.: force 18.1% Step Time Lambda 871000 17420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26197e+03 1.20507e+04 1.98034e+01 5.20778e+01 -9.11317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41512e+04 -1.52554e+04 -1.25154e+05 3.10603e+04 -9.40934e+04 Temperature Pressure (bar) Constr. rmsd 2.97107e+02 -8.89376e+01 1.98413e-04 DD step 871499 load imb.: force 20.4% Step Time Lambda 871500 17430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23394e+03 1.24471e+04 2.85628e+01 7.98480e+01 -9.11355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48289e+04 -1.53310e+04 -1.25506e+05 3.14469e+04 -9.40590e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 -1.14991e+02 2.00415e-04 DD step 871999 load imb.: force 20.2% Step Time Lambda 872000 17440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11036e+03 1.23127e+04 2.39791e+01 5.62949e+01 -9.14263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51786e+04 -1.52960e+04 -1.26398e+05 3.16229e+04 -9.47747e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 -5.93216e+01 2.06433e-04 DD step 872499 load imb.: force 18.8% Step Time Lambda 872500 17450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95916e+03 1.24253e+04 1.63847e+01 7.26543e+01 -9.07029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52112e+04 -1.52725e+04 -1.25713e+05 3.11362e+04 -9.45770e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 -9.22832e+01 1.89617e-04 DD step 872999 load imb.: force 22.2% Step Time Lambda 873000 17460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18221e+03 1.20686e+04 2.82534e+01 5.21292e+01 -9.17369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49689e+04 -1.51924e+04 -1.26567e+05 3.15957e+04 -9.49714e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 1.29213e+02 1.93430e-04 DD step 873499 load imb.: force 23.6% Step Time Lambda 873500 17470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29018e+03 1.22610e+04 3.49713e+01 5.24229e+01 -9.07646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48826e+04 -1.52227e+04 -1.25231e+05 3.13327e+04 -9.38986e+04 Temperature Pressure (bar) Constr. rmsd 2.99713e+02 3.54388e+01 1.96786e-04 DD step 873999 load imb.: force 20.7% Step Time Lambda 874000 17480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11285e+03 1.23612e+04 3.33652e+01 6.82884e+01 -9.06879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52741e+04 -1.53747e+04 -1.25761e+05 3.15724e+04 -9.41886e+04 Temperature Pressure (bar) Constr. rmsd 3.02006e+02 -2.21501e+01 1.99302e-04 DD step 874499 load imb.: force 22.2% Step Time Lambda 874500 17490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07319e+03 1.22026e+04 2.09609e+01 6.43979e+01 -9.13929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44070e+04 -1.51055e+04 -1.25544e+05 3.10729e+04 -9.44713e+04 Temperature Pressure (bar) Constr. rmsd 2.97227e+02 -5.35873e+01 1.96734e-04 DD step 874999 load imb.: force 19.9% Step Time Lambda 875000 17500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12821e+03 1.23159e+04 2.61641e+01 6.69721e+01 -9.12978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45638e+04 -1.53938e+04 -1.25718e+05 3.13091e+04 -9.44092e+04 Temperature Pressure (bar) Constr. rmsd 2.99486e+02 -4.62656e+01 1.93623e-04 DD step 875499 load imb.: force 19.5% Step Time Lambda 875500 17510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03877e+03 1.23322e+04 2.92928e+01 8.82482e+01 -9.11672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51636e+04 -1.52894e+04 -1.26132e+05 3.12824e+04 -9.48493e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 -4.95162e+01 1.98058e-04 DD step 875999 load imb.: force 22.2% Step Time Lambda 876000 17520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13954e+03 1.24964e+04 4.38034e+01 5.91357e+01 -9.11810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53520e+04 -1.52974e+04 -1.26092e+05 3.19752e+04 -9.41163e+04 Temperature Pressure (bar) Constr. rmsd 3.05859e+02 -7.50286e+00 2.07941e-04 DD step 876499 load imb.: force 18.5% Step Time Lambda 876500 17530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05104e+03 1.22799e+04 3.30067e+01 7.52460e+01 -9.09033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51054e+04 -1.53440e+04 -1.25914e+05 3.14646e+04 -9.44490e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 -6.68967e+01 1.92439e-04 DD step 876999 load imb.: force 19.2% Step Time Lambda 877000 17540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91221e+03 1.22119e+04 3.78073e+01 4.31049e+01 -9.11032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49645e+04 -1.52389e+04 -1.26102e+05 3.15900e+04 -9.45116e+04 Temperature Pressure (bar) Constr. rmsd 3.02173e+02 -4.69294e+01 2.00245e-04 DD step 877499 load imb.: force 19.8% Step Time Lambda 877500 17550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00164e+03 1.22846e+04 2.64099e+01 6.47732e+01 -9.09343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43159e+04 -1.52077e+04 -1.25080e+05 3.16933e+04 -9.33870e+04 Temperature Pressure (bar) Constr. rmsd 3.03162e+02 -8.08444e+01 2.11604e-04 DD step 877999 load imb.: force 18.6% Step Time Lambda 878000 17560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02021e+03 1.23246e+04 4.15936e+01 4.68586e+01 -9.13385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48197e+04 -1.53397e+04 -1.26065e+05 3.15948e+04 -9.44700e+04 Temperature Pressure (bar) Constr. rmsd 3.02219e+02 6.18512e+01 1.92670e-04 DD step 878499 load imb.: force 22.1% Step Time Lambda 878500 17570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25698e+03 1.22595e+04 4.42290e+01 6.24671e+01 -9.13227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42495e+04 -1.51360e+04 -1.25085e+05 3.14868e+04 -9.35983e+04 Temperature Pressure (bar) Constr. rmsd 3.01187e+02 2.00420e+01 2.01219e-04 DD step 878999 load imb.: force 24.4% Step Time Lambda 879000 17580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11673e+03 1.19955e+04 3.23366e+01 5.80559e+01 -9.15165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40250e+04 -1.50916e+04 -1.25430e+05 3.14923e+04 -9.39382e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 7.56215e+01 2.10049e-04 DD step 879499 load imb.: force 23.5% Step Time Lambda 879500 17590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07158e+03 1.23365e+04 2.84425e+01 5.45202e+01 -9.15700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42864e+04 -1.51982e+04 -1.25564e+05 3.15443e+04 -9.40193e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 -6.51474e+01 1.87509e-04 DD step 879999 load imb.: force 18.7% Step Time Lambda 880000 17600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05551e+03 1.23466e+04 3.54379e+01 6.26535e+01 -9.13631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45173e+04 -1.51565e+04 -1.25537e+05 3.12715e+04 -9.42651e+04 Temperature Pressure (bar) Constr. rmsd 2.99127e+02 -6.67891e+01 1.91811e-04 DD step 880499 load imb.: force 20.2% Step Time Lambda 880500 17610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04470e+03 1.23025e+04 2.36812e+01 5.86364e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47308e+04 -1.53403e+04 -1.25724e+05 3.13262e+04 -9.43982e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 -4.12434e+01 2.09641e-04 DD step 880999 load imb.: force 20.2% Step Time Lambda 881000 17620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08482e+03 1.22990e+04 2.92358e+01 6.94387e+01 -9.12935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48893e+04 -1.53308e+04 -1.26031e+05 3.15144e+04 -9.45166e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 7.36910e+00 1.95491e-04 DD step 881499 load imb.: force 21.3% Step Time Lambda 881500 17630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18866e+03 1.22344e+04 4.29864e+01 5.95136e+01 -9.11024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48231e+04 -1.52035e+04 -1.25603e+05 3.14008e+04 -9.42026e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 6.39434e+01 2.00472e-04 DD step 881999 load imb.: force 19.8% Step Time Lambda 882000 17640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00602e+03 1.25080e+04 2.17373e+01 6.66849e+01 -9.09884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53533e+04 -1.53578e+04 -1.26097e+05 3.16267e+04 -9.44703e+04 Temperature Pressure (bar) Constr. rmsd 3.02525e+02 -1.84767e+01 1.98117e-04 DD step 882499 load imb.: force 22.7% Step Time Lambda 882500 17650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94552e+03 1.22259e+04 2.32902e+01 6.21810e+01 -9.07282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48192e+04 -1.51638e+04 -1.25454e+05 3.10219e+04 -9.44324e+04 Temperature Pressure (bar) Constr. rmsd 2.96740e+02 9.17605e+01 1.91613e-04 DD step 882999 load imb.: force 18.5% Step Time Lambda 883000 17660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02466e+03 1.24697e+04 3.51128e+01 6.55464e+01 -9.05860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52083e+04 -1.53353e+04 -1.25535e+05 3.13101e+04 -9.42246e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 -6.29052e+01 1.94714e-04 DD step 883499 load imb.: force 18.7% Step Time Lambda 883500 17670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96800e+03 1.23219e+04 4.33577e+01 5.89969e+01 -9.10795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44797e+04 -1.52519e+04 -1.25419e+05 3.12894e+04 -9.41295e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 -7.59628e+01 2.02913e-04 DD step 883999 load imb.: force 21.7% Step Time Lambda 884000 17680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10916e+03 1.25886e+04 1.80243e+01 7.17994e+01 -9.10053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39582e+04 -1.52914e+04 -1.24467e+05 3.14211e+04 -9.30461e+04 Temperature Pressure (bar) Constr. rmsd 3.00558e+02 -7.03783e+01 1.89186e-04 DD step 884499 load imb.: force 18.6% Step Time Lambda 884500 17690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12513e+03 1.22204e+04 2.55638e+01 6.60267e+01 -9.14609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46115e+04 -1.52804e+04 -1.25916e+05 3.11666e+04 -9.47490e+04 Temperature Pressure (bar) Constr. rmsd 2.98124e+02 -4.40531e+01 1.97087e-04 DD step 884999 load imb.: force 21.6% Step Time Lambda 885000 17700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05754e+03 1.21221e+04 2.70519e+01 7.02444e+01 -9.10026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45478e+04 -1.50723e+04 -1.25346e+05 3.14622e+04 -9.38836e+04 Temperature Pressure (bar) Constr. rmsd 3.00952e+02 -1.31264e+01 1.89774e-04 DD step 885499 load imb.: force 18.4% Step Time Lambda 885500 17710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14806e+03 1.21837e+04 2.50226e+01 5.43175e+01 -9.08060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48069e+04 -1.52534e+04 -1.25455e+05 3.12576e+04 -9.41975e+04 Temperature Pressure (bar) Constr. rmsd 2.98994e+02 -6.42928e+01 1.92228e-04 DD step 885999 load imb.: force 19.1% Step Time Lambda 886000 17720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25925e+03 1.20712e+04 2.60758e+01 6.17469e+01 -9.05707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47948e+04 -1.51155e+04 -1.25063e+05 3.15280e+04 -9.35346e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 7.68117e+01 1.94349e-04 DD step 886499 load imb.: force 18.4% Step Time Lambda 886500 17730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07709e+03 1.23701e+04 4.47441e+01 6.68857e+01 -9.12545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45580e+04 -1.51504e+04 -1.25404e+05 3.14076e+04 -9.39965e+04 Temperature Pressure (bar) Constr. rmsd 3.00429e+02 -3.68857e+01 1.91562e-04 DD step 886999 load imb.: force 19.8% Step Time Lambda 887000 17740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93804e+03 1.24663e+04 4.96796e+01 6.05534e+01 -9.02281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47751e+04 -1.52852e+04 -1.24774e+05 3.15416e+04 -9.32323e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 -3.96595e+01 1.95369e-04 DD step 887499 load imb.: force 20.8% Step Time Lambda 887500 17750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99310e+03 1.21286e+04 3.83686e+01 5.04105e+01 -9.07768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44925e+04 -1.51234e+04 -1.25182e+05 3.16667e+04 -9.35154e+04 Temperature Pressure (bar) Constr. rmsd 3.02908e+02 1.54197e+02 1.98717e-04 DD step 887999 load imb.: force 20.4% Step Time Lambda 888000 17760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90325e+03 1.22289e+04 2.86175e+01 5.89683e+01 -9.07502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46602e+04 -1.52245e+04 -1.25415e+05 3.15133e+04 -9.39018e+04 Temperature Pressure (bar) Constr. rmsd 3.01440e+02 3.38079e+01 1.97148e-04 DD step 888499 load imb.: force 21.3% Step Time Lambda 888500 17770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08591e+03 1.23461e+04 1.91453e+01 5.34615e+01 -9.10914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47056e+04 -1.51881e+04 -1.25481e+05 3.14694e+04 -9.40112e+04 Temperature Pressure (bar) Constr. rmsd 3.01020e+02 3.31924e+01 1.94027e-04 DD step 888999 load imb.: force 20.0% Step Time Lambda 889000 17780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04790e+03 1.22968e+04 3.28631e+01 8.38140e+01 -9.03332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49716e+04 -1.54016e+04 -1.25245e+05 3.15445e+04 -9.37005e+04 Temperature Pressure (bar) Constr. rmsd 3.01739e+02 7.27241e+01 1.83996e-04 DD step 889499 load imb.: force 20.5% Step Time Lambda 889500 17790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98773e+03 1.24145e+04 3.83212e+01 4.51719e+01 -9.05361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54905e+04 -1.54012e+04 -1.25942e+05 3.16564e+04 -9.42857e+04 Temperature Pressure (bar) Constr. rmsd 3.02809e+02 -3.93898e+01 2.01416e-04 DD step 889999 load imb.: force 20.8% Step Time Lambda 890000 17800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06470e+03 1.22540e+04 2.16504e+01 7.58698e+01 -9.12335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49585e+04 -1.52881e+04 -1.26064e+05 3.11838e+04 -9.48800e+04 Temperature Pressure (bar) Constr. rmsd 2.98289e+02 3.62878e+01 2.04546e-04 DD step 890499 load imb.: force 22.2% Step Time Lambda 890500 17810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06029e+03 1.22113e+04 2.33561e+01 4.77203e+01 -9.14180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46254e+04 -1.53787e+04 -1.26079e+05 3.11651e+04 -9.49143e+04 Temperature Pressure (bar) Constr. rmsd 2.98109e+02 6.89353e+01 1.98601e-04 DD step 890999 load imb.: force 19.1% Step Time Lambda 891000 17820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93348e+03 1.21624e+04 2.43649e+01 5.84442e+01 -9.12795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49505e+04 -1.52949e+04 -1.26346e+05 3.12356e+04 -9.51107e+04 Temperature Pressure (bar) Constr. rmsd 2.98784e+02 -4.45473e+01 2.09971e-04 DD step 891499 load imb.: force 18.9% Step Time Lambda 891500 17830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02403e+03 1.22856e+04 2.48157e+01 5.41530e+01 -9.02790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53584e+04 -1.53891e+04 -1.25638e+05 3.13426e+04 -9.42953e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 8.40109e+01 1.90977e-04 DD step 891999 load imb.: force 20.6% Step Time Lambda 892000 17840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82566e+03 1.22581e+04 3.64689e+01 5.97986e+01 -9.12348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48735e+04 -1.52294e+04 -1.26158e+05 3.15112e+04 -9.46464e+04 Temperature Pressure (bar) Constr. rmsd 3.01420e+02 -6.20807e+00 1.98510e-04 DD step 892499 load imb.: force 17.9% Step Time Lambda 892500 17850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22546e+03 1.23310e+04 3.79698e+01 4.53149e+01 -9.09844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48353e+04 -1.52963e+04 -1.25476e+05 3.13042e+04 -9.41721e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 -4.09311e+01 1.96986e-04 DD step 892999 load imb.: force 19.8% Step Time Lambda 893000 17860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11204e+03 1.21780e+04 1.35886e+01 4.76348e+01 -9.10222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48208e+04 -1.52240e+04 -1.25716e+05 3.12898e+04 -9.44260e+04 Temperature Pressure (bar) Constr. rmsd 2.99303e+02 9.42035e+01 1.90127e-04 DD step 893499 load imb.: force 21.5% Step Time Lambda 893500 17870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15337e+03 1.19802e+04 3.21610e+01 6.45297e+01 -9.10141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45337e+04 -1.51794e+04 -1.25497e+05 3.17311e+04 -9.37659e+04 Temperature Pressure (bar) Constr. rmsd 3.03524e+02 -2.30734e+01 2.06090e-04 DD step 893999 load imb.: force 21.2% Step Time Lambda 894000 17880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12719e+03 1.22929e+04 1.58884e+01 7.33389e+01 -9.14737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51177e+04 -1.52394e+04 -1.26321e+05 3.10929e+04 -9.52285e+04 Temperature Pressure (bar) Constr. rmsd 2.97419e+02 1.46189e+01 2.01416e-04 DD step 894499 load imb.: force 21.7% Step Time Lambda 894500 17890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25936e+03 1.21494e+04 4.04294e+01 5.14783e+01 -9.14284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48311e+04 -1.52566e+04 -1.26016e+05 3.13343e+04 -9.46813e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 -1.26543e+01 2.02476e-04 DD step 894999 load imb.: force 21.9% Step Time Lambda 895000 17900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29504e+03 1.22617e+04 3.59460e+01 4.84659e+01 -9.08311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54400e+04 -1.54747e+04 -1.26104e+05 3.17020e+04 -9.44025e+04 Temperature Pressure (bar) Constr. rmsd 3.03245e+02 -5.29230e+00 1.96108e-04 DD step 895499 load imb.: force 19.2% Step Time Lambda 895500 17910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20330e+03 1.21750e+04 2.13988e+01 7.49837e+01 -9.15606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43556e+04 -1.52577e+04 -1.25699e+05 3.15037e+04 -9.41955e+04 Temperature Pressure (bar) Constr. rmsd 3.01348e+02 -4.30867e+01 2.08388e-04 DD step 895999 load imb.: force 21.2% Step Time Lambda 896000 17920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14594e+03 1.22665e+04 4.26918e+01 6.33601e+01 -9.06614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47392e+04 -1.52343e+04 -1.25116e+05 3.09511e+04 -9.41653e+04 Temperature Pressure (bar) Constr. rmsd 2.96063e+02 -4.12871e+00 2.00784e-04 DD step 896499 load imb.: force 19.9% Step Time Lambda 896500 17930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07455e+03 1.20979e+04 2.88428e+01 7.54241e+01 -9.07472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48950e+04 -1.52095e+04 -1.25575e+05 3.18839e+04 -9.36912e+04 Temperature Pressure (bar) Constr. rmsd 3.04985e+02 5.17913e+01 1.95428e-04 DD step 896999 load imb.: force 17.8% Step Time Lambda 897000 17940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89302e+03 1.23825e+04 2.63118e+01 7.84932e+01 -9.16257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47716e+04 -1.51591e+04 -1.26176e+05 3.13354e+04 -9.48407e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 2.30327e+01 1.97718e-04 DD step 897499 load imb.: force 20.9% Step Time Lambda 897500 17950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00139e+03 1.23234e+04 4.30084e+01 4.21089e+01 -9.09754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45571e+04 -1.53415e+04 -1.25464e+05 3.19329e+04 -9.35312e+04 Temperature Pressure (bar) Constr. rmsd 3.05454e+02 -1.92227e+01 2.09491e-04 DD step 897999 load imb.: force 19.9% Step Time Lambda 898000 17960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13958e+03 1.24031e+04 2.37375e+01 6.71893e+01 -9.12656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53958e+04 -1.53145e+04 -1.26342e+05 3.16849e+04 -9.46574e+04 Temperature Pressure (bar) Constr. rmsd 3.03082e+02 -2.52377e+01 1.95952e-04 DD step 898499 load imb.: force 21.3% Step Time Lambda 898500 17970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06092e+03 1.22311e+04 3.02091e+01 5.68844e+01 -9.06056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45311e+04 -1.52868e+04 -1.25044e+05 3.12617e+04 -9.37827e+04 Temperature Pressure (bar) Constr. rmsd 2.99033e+02 -5.05278e+01 1.96464e-04 DD step 898999 load imb.: force 21.1% Step Time Lambda 899000 17980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94392e+03 1.21082e+04 4.54485e+01 6.47005e+01 -9.16305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49397e+04 -1.51447e+04 -1.26553e+05 3.14981e+04 -9.50546e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 -1.89879e+01 1.94472e-04 DD step 899499 load imb.: force 16.9% Step Time Lambda 899500 17990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03719e+03 1.22278e+04 2.69975e+01 4.84280e+01 -9.12227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51131e+04 -1.51462e+04 -1.26142e+05 3.13459e+04 -9.47958e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 -1.47778e+01 1.94542e-04 DD step 899999 load imb.: force 22.6% Step Time Lambda 900000 18000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83269e+03 1.22248e+04 2.44344e+01 7.50566e+01 -9.12126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46774e+04 -1.52518e+04 -1.25985e+05 3.13986e+04 -9.45863e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 6.38980e+01 2.04437e-04 DD step 900499 load imb.: force 20.3% Step Time Lambda 900500 18010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94822e+03 1.23654e+04 3.41761e+01 8.82569e+01 -9.12764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48717e+04 -1.52634e+04 -1.25975e+05 3.10753e+04 -9.49001e+04 Temperature Pressure (bar) Constr. rmsd 2.97250e+02 -2.99648e+01 1.93137e-04 DD step 900999 load imb.: force 19.1% Step Time Lambda 901000 18020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12412e+03 1.22805e+04 2.68167e+01 5.32010e+01 -9.13398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50247e+04 -1.51889e+04 -1.26069e+05 3.14622e+04 -9.46066e+04 Temperature Pressure (bar) Constr. rmsd 3.00952e+02 -2.24521e+01 1.98276e-04 DD step 901499 load imb.: force 21.3% Step Time Lambda 901500 18030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21305e+03 1.21035e+04 3.19848e+01 8.61368e+01 -9.13178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46338e+04 -1.51865e+04 -1.25703e+05 3.13247e+04 -9.43788e+04 Temperature Pressure (bar) Constr. rmsd 2.99636e+02 9.02963e+00 1.96057e-04 DD step 901999 load imb.: force 17.4% Step Time Lambda 902000 18040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16544e+03 1.23477e+04 2.00542e+01 8.23168e+01 -9.13715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48207e+04 -1.52396e+04 -1.25816e+05 3.11364e+04 -9.46799e+04 Temperature Pressure (bar) Constr. rmsd 2.97835e+02 2.55145e+01 1.95999e-04 Writing checkpoint, step 902295 at Thu Nov 27 16:02:35 2014 DD step 902499 load imb.: force 24.0% Step Time Lambda 902500 18050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91642e+03 1.24044e+04 2.03057e+01 6.84208e+01 -9.12351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48908e+04 -1.53469e+04 -1.26063e+05 3.13356e+04 -9.47276e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 -3.00936e+01 1.88528e-04 DD step 902999 load imb.: force 17.2% Step Time Lambda 903000 18060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20548e+03 1.24345e+04 2.89971e+01 6.63669e+01 -9.08059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53187e+04 -1.53709e+04 -1.25760e+05 3.13579e+04 -9.44021e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 8.42365e+00 1.90719e-04 DD step 903499 load imb.: force 18.3% Step Time Lambda 903500 18070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92390e+03 1.21621e+04 4.35156e+01 6.85541e+01 -9.02929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48245e+04 -1.50870e+04 -1.25006e+05 3.18877e+04 -9.31186e+04 Temperature Pressure (bar) Constr. rmsd 3.05022e+02 4.64463e+01 1.92459e-04 DD step 903999 load imb.: force 20.0% Step Time Lambda 904000 18080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11841e+03 1.23960e+04 3.88720e+01 7.57975e+01 -9.11672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49565e+04 -1.54073e+04 -1.25902e+05 3.13261e+04 -9.45758e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 7.31277e+01 2.05611e-04 DD step 904499 load imb.: force 19.1% Step Time Lambda 904500 18090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04729e+03 1.19265e+04 4.48998e+01 5.93679e+01 -9.15445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43666e+04 -1.52356e+04 -1.26069e+05 3.15342e+04 -9.45345e+04 Temperature Pressure (bar) Constr. rmsd 3.01640e+02 1.93410e+01 1.84820e-04 DD step 904999 load imb.: force 23.4% Step Time Lambda 905000 18100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07542e+03 1.23653e+04 1.91658e+01 6.86183e+01 -9.14205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50370e+04 -1.53507e+04 -1.26280e+05 3.13235e+04 -9.49562e+04 Temperature Pressure (bar) Constr. rmsd 2.99624e+02 4.37915e+01 1.97459e-04 DD step 905499 load imb.: force 20.3% Step Time Lambda 905500 18110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93695e+03 1.22470e+04 2.86604e+01 8.73579e+01 -9.14007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46553e+04 -1.52572e+04 -1.26013e+05 3.14403e+04 -9.45728e+04 Temperature Pressure (bar) Constr. rmsd 3.00742e+02 3.31290e+01 1.91321e-04 DD step 905999 load imb.: force 20.9% Step Time Lambda 906000 18120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21130e+03 1.21897e+04 3.72469e+01 7.73065e+01 -9.13890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48507e+04 -1.53386e+04 -1.26063e+05 3.15376e+04 -9.45251e+04 Temperature Pressure (bar) Constr. rmsd 3.01672e+02 3.27979e+00 1.98890e-04 DD step 906499 load imb.: force 21.1% Step Time Lambda 906500 18130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24222e+03 1.20816e+04 3.64024e+01 5.08726e+01 -9.13509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50536e+04 -1.51971e+04 -1.26191e+05 3.15057e+04 -9.46848e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 6.54037e+01 1.87659e-04 DD step 906999 load imb.: force 21.2% Step Time Lambda 907000 18140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23332e+03 1.21486e+04 3.37435e+01 6.10063e+01 -9.13539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49170e+04 -1.51788e+04 -1.25973e+05 3.10741e+04 -9.48990e+04 Temperature Pressure (bar) Constr. rmsd 2.97239e+02 4.74389e+00 1.94270e-04 DD step 907499 load imb.: force 19.2% Step Time Lambda 907500 18150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01360e+03 1.23677e+04 3.76692e+01 5.88079e+01 -9.04432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53998e+04 -1.53929e+04 -1.25758e+05 3.14918e+04 -9.42663e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 -4.16249e+01 2.05723e-04 DD step 907999 load imb.: force 27.0% Step Time Lambda 908000 18160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98046e+03 1.21325e+04 4.80065e+01 7.06403e+01 -9.11013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45656e+04 -1.52246e+04 -1.25660e+05 3.11954e+04 -9.44646e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 6.42447e+00 1.86937e-04 DD step 908499 load imb.: force 20.6% Step Time Lambda 908500 18170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09263e+03 1.19701e+04 3.22237e+01 6.84962e+01 -9.17341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43215e+04 -1.52098e+04 -1.26102e+05 3.16085e+04 -9.44934e+04 Temperature Pressure (bar) Constr. rmsd 3.02350e+02 3.21210e+01 2.01777e-04 DD step 908999 load imb.: force 21.4% Step Time Lambda 909000 18180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95521e+03 1.23965e+04 2.67043e+01 6.53876e+01 -9.13326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48978e+04 -1.52615e+04 -1.26048e+05 3.16681e+04 -9.43801e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 -5.92779e+01 2.04188e-04 DD step 909499 load imb.: force 22.0% Step Time Lambda 909500 18190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15586e+03 1.22291e+04 1.97808e+01 4.81472e+01 -9.11336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46015e+04 -1.52009e+04 -1.25483e+05 3.12101e+04 -9.42730e+04 Temperature Pressure (bar) Constr. rmsd 2.98540e+02 5.20067e+01 2.03582e-04 DD step 909999 load imb.: force 20.4% Step Time Lambda 910000 18200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19245e+03 1.23855e+04 3.01322e+01 6.48264e+01 -9.07519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49098e+04 -1.53042e+04 -1.25293e+05 3.14677e+04 -9.38254e+04 Temperature Pressure (bar) Constr. rmsd 3.01004e+02 2.60273e+01 2.01596e-04 DD step 910499 load imb.: force 18.2% Step Time Lambda 910500 18210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05096e+03 1.23570e+04 3.79420e+01 5.63248e+01 -9.09711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49933e+04 -1.52351e+04 -1.25697e+05 3.16695e+04 -9.40278e+04 Temperature Pressure (bar) Constr. rmsd 3.02935e+02 4.94803e+01 2.09767e-04 DD step 910999 load imb.: force 23.2% Step Time Lambda 911000 18220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82683e+03 1.21420e+04 2.06483e+01 4.90133e+01 -9.13479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41814e+04 -1.52298e+04 -1.25721e+05 3.13529e+04 -9.43678e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 -1.24970e+01 1.89610e-04 DD step 911499 load imb.: force 19.9% Step Time Lambda 911500 18230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93291e+03 1.22601e+04 1.77096e+01 5.20045e+01 -9.10249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45229e+04 -1.52961e+04 -1.25581e+05 3.17135e+04 -9.38676e+04 Temperature Pressure (bar) Constr. rmsd 3.03355e+02 -7.50752e+01 1.94956e-04 DD step 911999 load imb.: force 18.1% Step Time Lambda 912000 18240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10351e+03 1.18979e+04 2.05636e+01 5.94801e+01 -9.20168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36872e+04 -1.51045e+04 -1.25727e+05 3.17706e+04 -9.39563e+04 Temperature Pressure (bar) Constr. rmsd 3.03901e+02 -1.63067e+01 2.14083e-04 DD step 912499 load imb.: force 22.5% Step Time Lambda 912500 18250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92428e+03 1.22963e+04 4.28579e+01 8.26160e+01 -9.08282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49820e+04 -1.51733e+04 -1.25637e+05 3.13124e+04 -9.43250e+04 Temperature Pressure (bar) Constr. rmsd 2.99518e+02 -2.67074e+01 1.87180e-04 DD step 912999 load imb.: force 21.0% Step Time Lambda 913000 18260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92418e+03 1.24483e+04 3.62357e+01 5.26620e+01 -9.08932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51564e+04 -1.51757e+04 -1.25764e+05 3.14875e+04 -9.42765e+04 Temperature Pressure (bar) Constr. rmsd 3.01193e+02 -3.75017e+01 1.96517e-04 DD step 913499 load imb.: force 19.5% Step Time Lambda 913500 18270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09380e+03 1.21439e+04 2.86411e+01 7.34844e+01 -9.11502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46134e+04 -1.50808e+04 -1.25505e+05 3.10164e+04 -9.44882e+04 Temperature Pressure (bar) Constr. rmsd 2.96687e+02 -5.66005e+01 1.91440e-04 DD step 913999 load imb.: force 22.1% Step Time Lambda 914000 18280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98351e+03 1.22655e+04 3.16263e+01 4.83931e+01 -9.10270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48167e+04 -1.52784e+04 -1.25793e+05 3.12239e+04 -9.45692e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 -5.07020e+01 1.93699e-04 DD step 914499 load imb.: force 20.8% Step Time Lambda 914500 18290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05744e+03 1.24591e+04 3.58208e+01 7.36709e+01 -9.08073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47752e+04 -1.52850e+04 -1.25242e+05 3.14454e+04 -9.37962e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 1.50637e+01 2.03488e-04 DD step 914999 load imb.: force 18.2% Step Time Lambda 915000 18300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19527e+03 1.23577e+04 3.98589e+01 3.25511e+01 -9.14439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49947e+04 -1.53092e+04 -1.26122e+05 3.18570e+04 -9.42655e+04 Temperature Pressure (bar) Constr. rmsd 3.04728e+02 2.16439e+00 2.01506e-04 DD step 915499 load imb.: force 20.2% Step Time Lambda 915500 18310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05419e+03 1.23091e+04 4.37044e+01 3.48103e+01 -9.16182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46361e+04 -1.52718e+04 -1.26084e+05 3.08730e+04 -9.52112e+04 Temperature Pressure (bar) Constr. rmsd 2.95316e+02 5.07022e+01 1.89198e-04 DD step 915999 load imb.: force 22.6% Step Time Lambda 916000 18320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05099e+03 1.22972e+04 3.61850e+01 6.55045e+01 -9.11141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47860e+04 -1.52228e+04 -1.25673e+05 3.14074e+04 -9.42657e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 -9.16438e+00 2.13386e-04 DD step 916499 load imb.: force 21.1% Step Time Lambda 916500 18330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05163e+03 1.21092e+04 1.61109e+01 5.35770e+01 -9.09549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47169e+04 -1.51280e+04 -1.25569e+05 3.07654e+04 -9.48038e+04 Temperature Pressure (bar) Constr. rmsd 2.94286e+02 -7.06608e-01 1.90107e-04 DD step 916999 load imb.: force 21.4% Step Time Lambda 917000 18340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08118e+03 1.22343e+04 1.17284e+01 6.47052e+01 -9.16125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47793e+04 -1.52291e+04 -1.26229e+05 3.14328e+04 -9.47963e+04 Temperature Pressure (bar) Constr. rmsd 3.00670e+02 5.86972e+01 1.88731e-04 DD step 917499 load imb.: force 18.8% Step Time Lambda 917500 18350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22073e+03 1.23164e+04 2.14682e+01 6.70059e+01 -9.12378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44256e+04 -1.52477e+04 -1.25286e+05 3.14291e+04 -9.38565e+04 Temperature Pressure (bar) Constr. rmsd 3.00634e+02 5.73783e+00 2.05719e-04 DD step 917999 load imb.: force 18.5% Step Time Lambda 918000 18360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18775e+03 1.20553e+04 2.42608e+01 7.98933e+01 -9.14204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44771e+04 -1.50676e+04 -1.25618e+05 3.12353e+04 -9.43826e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 -1.01332e+01 1.95738e-04 DD step 918499 load imb.: force 21.8% Step Time Lambda 918500 18370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07267e+03 1.23137e+04 2.90124e+01 6.83176e+01 -9.14007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45624e+04 -1.52515e+04 -1.25731e+05 3.18615e+04 -9.38695e+04 Temperature Pressure (bar) Constr. rmsd 3.04771e+02 -5.14176e+01 1.97367e-04 DD step 918999 load imb.: force 17.9% Step Time Lambda 919000 18380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17415e+03 1.22998e+04 1.83578e+01 5.00655e+01 -9.11279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51894e+04 -1.53532e+04 -1.26128e+05 3.12697e+04 -9.48584e+04 Temperature Pressure (bar) Constr. rmsd 2.99110e+02 -2.93456e+01 1.94118e-04 DD step 919499 load imb.: force 17.9% Step Time Lambda 919500 18390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18573e+03 1.23391e+04 2.86825e+01 6.78430e+01 -9.13702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49390e+04 -1.52450e+04 -1.25933e+05 3.13160e+04 -9.46169e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 1.20598e+01 1.84925e-04 DD step 919999 load imb.: force 20.8% Step Time Lambda 920000 18400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12684e+03 1.21360e+04 3.83884e+01 5.65665e+01 -9.06068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44191e+04 -1.53168e+04 -1.24985e+05 3.15831e+04 -9.34020e+04 Temperature Pressure (bar) Constr. rmsd 3.02108e+02 -6.47261e+01 2.06117e-04 DD step 920499 load imb.: force 17.7% Step Time Lambda 920500 18410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27307e+03 1.24226e+04 3.64834e+01 5.27692e+01 -9.08666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55415e+04 -1.54094e+04 -1.26033e+05 3.13409e+04 -9.46917e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 -1.17427e+01 1.93090e-04 DD step 920999 load imb.: force 18.7% Step Time Lambda 921000 18420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20810e+03 1.22755e+04 3.37804e+01 3.78551e+01 -9.10600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50421e+04 -1.52009e+04 -1.25748e+05 3.13179e+04 -9.44298e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 8.00211e+01 2.10187e-04 DD step 921499 load imb.: force 17.9% Step Time Lambda 921500 18430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13457e+03 1.24120e+04 3.57673e+01 5.44760e+01 -9.11373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50976e+04 -1.52747e+04 -1.25873e+05 3.12669e+04 -9.46059e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 -3.43671e+01 1.96129e-04 DD step 921999 load imb.: force 20.2% Step Time Lambda 922000 18440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17847e+03 1.24778e+04 3.28476e+01 8.52073e+01 -9.11019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51312e+04 -1.54548e+04 -1.25914e+05 3.09618e+04 -9.49518e+04 Temperature Pressure (bar) Constr. rmsd 2.96165e+02 5.28321e+00 1.91246e-04 DD step 922499 load imb.: force 19.2% Step Time Lambda 922500 18450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00397e+03 1.22559e+04 1.54081e+01 6.90171e+01 -9.14152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50165e+04 -1.52736e+04 -1.26361e+05 3.11374e+04 -9.52236e+04 Temperature Pressure (bar) Constr. rmsd 2.97845e+02 -4.72330e+01 1.87072e-04 DD step 922999 load imb.: force 19.4% Step Time Lambda 923000 18460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09528e+03 1.23476e+04 2.17184e+01 4.77654e+01 -9.16388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52566e+04 -1.52669e+04 -1.26650e+05 3.11127e+04 -9.55372e+04 Temperature Pressure (bar) Constr. rmsd 2.97608e+02 -4.46022e+01 1.92730e-04 DD step 923499 load imb.: force 19.4% Step Time Lambda 923500 18470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09310e+03 1.24158e+04 3.75232e+01 5.57771e+01 -9.15025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53080e+04 -1.54443e+04 -1.26653e+05 3.11476e+04 -9.55051e+04 Temperature Pressure (bar) Constr. rmsd 2.97942e+02 -6.91287e+01 1.90833e-04 DD step 923999 load imb.: force 20.8% Step Time Lambda 924000 18480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87107e+03 1.23391e+04 3.03678e+01 6.29870e+01 -9.13555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43068e+04 -1.52637e+04 -1.25623e+05 3.11990e+04 -9.44235e+04 Temperature Pressure (bar) Constr. rmsd 2.98434e+02 -1.79452e+01 1.99704e-04 DD step 924499 load imb.: force 19.3% Step Time Lambda 924500 18490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01864e+03 1.23287e+04 3.18292e+01 5.55441e+01 -9.15975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46508e+04 -1.52353e+04 -1.26049e+05 3.12028e+04 -9.48461e+04 Temperature Pressure (bar) Constr. rmsd 2.98470e+02 -4.61998e+01 1.92867e-04 DD step 924999 load imb.: force 21.6% Step Time Lambda 925000 18500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03054e+03 1.22026e+04 3.06166e+01 5.52418e+01 -9.09592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42398e+04 -1.52329e+04 -1.25113e+05 3.11127e+04 -9.40002e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 1.97808e+01 1.80640e-04 DD step 925499 load imb.: force 18.3% Step Time Lambda 925500 18510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08961e+03 1.23376e+04 4.15877e+01 7.47624e+01 -9.09694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46701e+04 -1.51809e+04 -1.25277e+05 3.13190e+04 -9.39577e+04 Temperature Pressure (bar) Constr. rmsd 2.99581e+02 -3.76953e+00 1.96156e-04 DD step 925999 load imb.: force 20.5% Step Time Lambda 926000 18520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06057e+03 1.23757e+04 2.23680e+01 6.31331e+01 -9.09856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50754e+04 -1.52804e+04 -1.25820e+05 3.13682e+04 -9.44513e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 -1.06216e+01 1.94279e-04 DD step 926499 load imb.: force 23.0% Step Time Lambda 926500 18530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08911e+03 1.22829e+04 3.24291e+01 5.57199e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48059e+04 -1.53288e+04 -1.25688e+05 3.12070e+04 -9.44814e+04 Temperature Pressure (bar) Constr. rmsd 2.98510e+02 1.67435e+01 1.91951e-04 DD step 926999 load imb.: force 20.5% Step Time Lambda 927000 18540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15793e+03 1.22697e+04 3.15238e+01 6.81580e+01 -9.10629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49738e+04 -1.52592e+04 -1.25769e+05 3.16599e+04 -9.41087e+04 Temperature Pressure (bar) Constr. rmsd 3.02842e+02 8.88016e+01 1.93385e-04 DD step 927499 load imb.: force 19.8% Step Time Lambda 927500 18550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17674e+03 1.22917e+04 2.70514e+01 5.02834e+01 -9.11944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45119e+04 -1.52665e+04 -1.25427e+05 3.12822e+04 -9.41448e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 -2.77548e+01 1.85648e-04 DD step 927999 load imb.: force 21.3% Step Time Lambda 928000 18560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22941e+03 1.23405e+04 2.18746e+01 4.76849e+01 -9.06841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52523e+04 -1.52728e+04 -1.25570e+05 3.09531e+04 -9.46167e+04 Temperature Pressure (bar) Constr. rmsd 2.96081e+02 -4.15105e+01 2.01242e-04 DD step 928499 load imb.: force 21.0% Step Time Lambda 928500 18570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20088e+03 1.22879e+04 2.91740e+01 5.43027e+01 -9.10289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49303e+04 -1.54041e+04 -1.25791e+05 3.14594e+04 -9.43317e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 -1.76667e+01 1.91366e-04 DD step 928999 load imb.: force 19.3% Step Time Lambda 929000 18580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98886e+03 1.22734e+04 2.51149e+01 5.85203e+01 -9.11099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51526e+04 -1.52419e+04 -1.26159e+05 3.14831e+04 -9.46755e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 -5.35255e+01 1.95107e-04 DD step 929499 load imb.: force 21.1% Step Time Lambda 929500 18590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19230e+03 1.23068e+04 4.31308e+01 7.62426e+01 -9.12153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46845e+04 -1.52945e+04 -1.25576e+05 3.20063e+04 -9.35695e+04 Temperature Pressure (bar) Constr. rmsd 3.06156e+02 -3.36808e+01 1.97981e-04 DD step 929999 load imb.: force 16.9% Step Time Lambda 930000 18600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98435e+03 1.20441e+04 3.21828e+01 7.56926e+01 -9.13571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43465e+04 -1.50977e+04 -1.25665e+05 3.12424e+04 -9.44225e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 -1.59026e+02 1.94581e-04 DD step 930499 load imb.: force 17.5% Step Time Lambda 930500 18610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13248e+03 1.21668e+04 2.14244e+01 6.42573e+01 -9.14309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49388e+04 -1.54607e+04 -1.26446e+05 3.13507e+04 -9.50948e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 -6.52207e+01 1.95015e-04 DD step 930999 load imb.: force 19.1% Step Time Lambda 931000 18620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08440e+03 1.24293e+04 3.60153e+01 8.46101e+01 -9.15255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48328e+04 -1.53021e+04 -1.26026e+05 3.15656e+04 -9.44605e+04 Temperature Pressure (bar) Constr. rmsd 3.01941e+02 -5.58026e+00 1.94860e-04 DD step 931499 load imb.: force 18.2% Step Time Lambda 931500 18630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22293e+03 1.23603e+04 1.97612e+01 4.43701e+01 -9.11797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51583e+04 -1.54923e+04 -1.26183e+05 3.10488e+04 -9.51342e+04 Temperature Pressure (bar) Constr. rmsd 2.96997e+02 -7.80478e+01 2.04622e-04 DD step 931999 load imb.: force 22.2% Step Time Lambda 932000 18640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81118e+03 1.23339e+04 2.47559e+01 5.61101e+01 -9.16320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45494e+04 -1.52098e+04 -1.26165e+05 3.12625e+04 -9.49028e+04 Temperature Pressure (bar) Constr. rmsd 2.99041e+02 -1.64919e+01 2.07909e-04 DD step 932499 load imb.: force 20.7% Step Time Lambda 932500 18650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05136e+03 1.22060e+04 1.90271e+01 6.20627e+01 -9.13600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51369e+04 -1.50993e+04 -1.26258e+05 3.05004e+04 -9.57573e+04 Temperature Pressure (bar) Constr. rmsd 2.91751e+02 7.72333e+01 1.88967e-04 DD step 932999 load imb.: force 21.4% Step Time Lambda 933000 18660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21693e+03 1.23374e+04 3.29241e+01 7.62570e+01 -9.11273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48897e+04 -1.52187e+04 -1.25572e+05 3.13207e+04 -9.42515e+04 Temperature Pressure (bar) Constr. rmsd 2.99597e+02 4.85648e+00 2.02487e-04 DD step 933499 load imb.: force 20.8% Step Time Lambda 933500 18670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92112e+03 1.23186e+04 2.55691e+01 8.59036e+01 -9.12738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46505e+04 -1.52752e+04 -1.25848e+05 3.16390e+04 -9.42093e+04 Temperature Pressure (bar) Constr. rmsd 3.02642e+02 -5.25235e+00 1.99231e-04 DD step 933999 load imb.: force 21.2% Step Time Lambda 934000 18680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01795e+03 1.22729e+04 3.48874e+01 4.91162e+01 -9.10841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52168e+04 -1.52868e+04 -1.26213e+05 3.16205e+04 -9.45924e+04 Temperature Pressure (bar) Constr. rmsd 3.02466e+02 1.01085e+02 1.93251e-04 DD step 934499 load imb.: force 21.1% Step Time Lambda 934500 18690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04075e+03 1.22463e+04 2.80700e+01 6.43533e+01 -9.10052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45549e+04 -1.52526e+04 -1.25433e+05 3.14891e+04 -9.39441e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 -6.93712e+01 1.92325e-04 DD step 934999 load imb.: force 20.5% Step Time Lambda 935000 18700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91653e+03 1.22733e+04 2.60979e+01 4.86836e+01 -9.12925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50797e+04 -1.51872e+04 -1.26295e+05 3.09344e+04 -9.53604e+04 Temperature Pressure (bar) Constr. rmsd 2.95903e+02 -3.65424e+01 1.92374e-04 DD step 935499 load imb.: force 19.5% Step Time Lambda 935500 18710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83396e+03 1.23540e+04 2.75186e+01 4.85637e+01 -9.10084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45880e+04 -1.51279e+04 -1.25460e+05 3.15473e+04 -9.39130e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 1.10122e+01 2.06301e-04 DD step 935999 load imb.: force 18.8% Step Time Lambda 936000 18720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15025e+03 1.22008e+04 3.01164e+01 4.97536e+01 -9.11299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49363e+04 -1.51986e+04 -1.25834e+05 3.14681e+04 -9.43657e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 -8.28032e+00 1.96042e-04 DD step 936499 load imb.: force 21.4% Step Time Lambda 936500 18730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88776e+03 1.23770e+04 4.04260e+01 3.86965e+01 -9.04602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50753e+04 -1.52236e+04 -1.25415e+05 3.12030e+04 -9.42121e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 2.96104e+01 1.93898e-04 DD step 936999 load imb.: force 22.7% Step Time Lambda 937000 18740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14040e+03 1.21735e+04 1.38206e+01 5.33307e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51463e+04 -1.51934e+04 -1.26021e+05 3.14394e+04 -9.45815e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 1.90664e+01 1.89024e-04 DD step 937499 load imb.: force 21.7% Step Time Lambda 937500 18750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06297e+03 1.22071e+04 3.78419e+01 3.45000e+01 -9.11364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52108e+04 -1.51242e+04 -1.26129e+05 3.12493e+04 -9.48797e+04 Temperature Pressure (bar) Constr. rmsd 2.98915e+02 1.27058e+02 1.90565e-04 DD step 937999 load imb.: force 23.0% Step Time Lambda 938000 18760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37480e+03 1.22398e+04 2.57451e+01 5.21595e+01 -9.12428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43724e+04 -1.52355e+04 -1.25158e+05 3.13093e+04 -9.38490e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 -1.73434e+01 1.87741e-04 DD step 938499 load imb.: force 18.4% Step Time Lambda 938500 18770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05032e+03 1.24202e+04 3.40096e+01 7.02275e+01 -9.12600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57799e+04 -1.54228e+04 -1.26888e+05 3.15292e+04 -9.53587e+04 Temperature Pressure (bar) Constr. rmsd 3.01592e+02 5.25925e+01 1.99210e-04 DD step 938999 load imb.: force 25.0% Step Time Lambda 939000 18780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04586e+03 1.23507e+04 1.96778e+01 7.75261e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50944e+04 -1.53755e+04 -1.25990e+05 3.12313e+04 -9.47588e+04 Temperature Pressure (bar) Constr. rmsd 2.98742e+02 1.72727e+01 1.90408e-04 DD step 939499 load imb.: force 18.8% Step Time Lambda 939500 18790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97894e+03 1.24422e+04 2.25847e+01 6.01954e+01 -9.11149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49896e+04 -1.53308e+04 -1.25931e+05 3.14772e+04 -9.44542e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 -4.18774e+01 2.03361e-04 DD step 939999 load imb.: force 20.1% Step Time Lambda 940000 18800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94827e+03 1.23066e+04 1.68692e+01 3.96196e+01 -9.04431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48481e+04 -1.51909e+04 -1.25171e+05 3.15238e+04 -9.36470e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 -4.12026e+00 1.95993e-04 DD step 940499 load imb.: force 20.7% Step Time Lambda 940500 18810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23565e+03 1.23128e+04 2.76658e+01 6.71124e+01 -9.14498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54303e+04 -1.53107e+04 -1.26548e+05 3.12589e+04 -9.52887e+04 Temperature Pressure (bar) Constr. rmsd 2.99006e+02 2.14782e+01 1.99122e-04 DD step 940999 load imb.: force 20.8% Step Time Lambda 941000 18820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95822e+03 1.22157e+04 4.11733e+01 5.58806e+01 -9.08796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47685e+04 -1.52003e+04 -1.25577e+05 3.12107e+04 -9.43666e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 9.74490e-01 1.94829e-04 DD step 941499 load imb.: force 19.1% Step Time Lambda 941500 18830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00417e+03 1.24402e+04 3.21864e+01 4.88065e+01 -9.13587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46633e+04 -1.53411e+04 -1.25838e+05 3.16006e+04 -9.42371e+04 Temperature Pressure (bar) Constr. rmsd 3.02275e+02 -5.45610e+01 2.00550e-04 DD step 941999 load imb.: force 17.8% Step Time Lambda 942000 18840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13607e+03 1.22702e+04 2.59507e+01 5.11585e+01 -9.10797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42281e+04 -1.53176e+04 -1.25142e+05 3.17168e+04 -9.34253e+04 Temperature Pressure (bar) Constr. rmsd 3.03386e+02 8.17887e+01 1.93933e-04 DD step 942499 load imb.: force 21.1% Step Time Lambda 942500 18850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04895e+03 1.22258e+04 1.05562e+01 5.25738e+01 -9.12302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44688e+04 -1.51208e+04 -1.25482e+05 3.13910e+04 -9.40908e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 7.78936e+01 1.89223e-04 DD step 942999 load imb.: force 20.2% Step Time Lambda 943000 18860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18542e+03 1.21106e+04 2.60936e+01 5.86367e+01 -9.13064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49087e+04 -1.52235e+04 -1.26058e+05 3.11793e+04 -9.48786e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 4.99677e+00 1.92200e-04 DD step 943499 load imb.: force 18.3% Step Time Lambda 943500 18870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97620e+03 1.22916e+04 1.73261e+01 5.12340e+01 -9.08368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45910e+04 -1.51492e+04 -1.25241e+05 3.11589e+04 -9.40817e+04 Temperature Pressure (bar) Constr. rmsd 2.98050e+02 6.97291e+00 1.95793e-04 DD step 943999 load imb.: force 19.3% Step Time Lambda 944000 18880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98217e+03 1.22587e+04 2.26238e+01 9.02869e+01 -9.17587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43792e+04 -1.51928e+04 -1.25977e+05 3.15984e+04 -9.43785e+04 Temperature Pressure (bar) Constr. rmsd 3.02254e+02 4.71444e+01 2.14084e-04 DD step 944499 load imb.: force 23.5% Step Time Lambda 944500 18890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25292e+03 1.24022e+04 1.96652e+01 4.51467e+01 -9.13515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46728e+04 -1.53411e+04 -1.25645e+05 3.17820e+04 -9.38635e+04 Temperature Pressure (bar) Constr. rmsd 3.04010e+02 -3.07725e+01 1.91271e-04 DD step 944999 load imb.: force 19.1% Step Time Lambda 945000 18900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11591e+03 1.23183e+04 2.92209e+01 5.22783e+01 -9.10221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49341e+04 -1.52507e+04 -1.25691e+05 3.14539e+04 -9.42371e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 5.28322e+00 1.97113e-04 DD step 945499 load imb.: force 19.8% Step Time Lambda 945500 18910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05496e+03 1.20642e+04 1.84231e+01 7.79573e+01 -9.13762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44165e+04 -1.49379e+04 -1.25515e+05 3.08394e+04 -9.46756e+04 Temperature Pressure (bar) Constr. rmsd 2.94994e+02 7.82195e+01 1.96419e-04 DD step 945999 load imb.: force 19.1% Step Time Lambda 946000 18920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80804e+03 1.22633e+04 3.58354e+01 8.75497e+01 -9.08759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48891e+04 -1.51425e+04 -1.25713e+05 3.11974e+04 -9.45153e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 3.54151e+01 2.00361e-04 DD step 946499 load imb.: force 20.5% Step Time Lambda 946500 18930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05220e+03 1.23217e+04 2.85561e+01 6.76688e+01 -9.10742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45556e+04 -1.52048e+04 -1.25364e+05 3.16850e+04 -9.36794e+04 Temperature Pressure (bar) Constr. rmsd 3.03083e+02 3.43960e+01 1.88652e-04 DD step 946999 load imb.: force 22.9% Step Time Lambda 947000 18940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07342e+03 1.22489e+04 4.62323e+01 5.23958e+01 -9.08036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45972e+04 -1.53019e+04 -1.25282e+05 3.10585e+04 -9.42232e+04 Temperature Pressure (bar) Constr. rmsd 2.97090e+02 -2.09459e+01 1.87922e-04 DD step 947499 load imb.: force 19.9% Step Time Lambda 947500 18950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03714e+03 1.23423e+04 1.95596e+01 6.19826e+01 -9.11510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49716e+04 -1.52551e+04 -1.25917e+05 3.10957e+04 -9.48210e+04 Temperature Pressure (bar) Constr. rmsd 2.97446e+02 2.69248e+01 1.89566e-04 DD step 947999 load imb.: force 20.2% Step Time Lambda 948000 18960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04612e+03 1.22152e+04 2.24189e+01 4.77676e+01 -9.06665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49490e+04 -1.53063e+04 -1.25590e+05 3.21755e+04 -9.34147e+04 Temperature Pressure (bar) Constr. rmsd 3.07774e+02 5.73865e+00 1.96695e-04 DD step 948499 load imb.: force 16.6% Step Time Lambda 948500 18970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96873e+03 1.21774e+04 2.79876e+01 6.09356e+01 -9.13895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46693e+04 -1.51943e+04 -1.26018e+05 3.12427e+04 -9.47754e+04 Temperature Pressure (bar) Constr. rmsd 2.98851e+02 -4.66306e+01 1.97284e-04 DD step 948999 load imb.: force 21.0% Step Time Lambda 949000 18980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03395e+03 1.21271e+04 1.93925e+01 7.92131e+01 -9.09543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49108e+04 -1.52352e+04 -1.25841e+05 3.12461e+04 -9.45945e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 6.96892e+01 1.94037e-04 DD step 949499 load imb.: force 16.6% Step Time Lambda 949500 18990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05800e+03 1.21836e+04 2.28043e+01 6.28785e+01 -9.06848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47187e+04 -1.52256e+04 -1.25302e+05 3.14841e+04 -9.38178e+04 Temperature Pressure (bar) Constr. rmsd 3.01161e+02 2.17252e+01 1.95873e-04 DD step 949999 load imb.: force 20.0% Step Time Lambda 950000 19000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11138e+03 1.24599e+04 1.64124e+01 6.11787e+01 -9.09215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51076e+04 -1.53505e+04 -1.25731e+05 3.10572e+04 -9.46736e+04 Temperature Pressure (bar) Constr. rmsd 2.97077e+02 -4.38915e+01 2.05145e-04 DD step 950499 load imb.: force 23.4% Step Time Lambda 950500 19010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27024e+03 1.21298e+04 2.42647e+01 4.39224e+01 -9.15302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43566e+04 -1.52768e+04 -1.25695e+05 3.14274e+04 -9.42681e+04 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 1.05418e+02 1.95820e-04 DD step 950999 load imb.: force 17.6% Step Time Lambda 951000 19020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04555e+03 1.23643e+04 2.48345e+01 7.22214e+01 -9.11950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47969e+04 -1.51621e+04 -1.25647e+05 3.13922e+04 -9.42549e+04 Temperature Pressure (bar) Constr. rmsd 3.00282e+02 -1.73246e+01 2.05926e-04 DD step 951499 load imb.: force 21.3% Step Time Lambda 951500 19030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91314e+03 1.23303e+04 2.65277e+01 6.79908e+01 -9.10989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49541e+04 -1.52628e+04 -1.25978e+05 3.07932e+04 -9.51846e+04 Temperature Pressure (bar) Constr. rmsd 2.94551e+02 -6.33077e+01 1.94532e-04 DD step 951999 load imb.: force 24.3% Step Time Lambda 952000 19040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92396e+03 1.22426e+04 1.71676e+01 6.16356e+01 -9.09779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46650e+04 -1.52545e+04 -1.25652e+05 3.14421e+04 -9.42100e+04 Temperature Pressure (bar) Constr. rmsd 3.00759e+02 -1.38428e+01 1.95928e-04 DD step 952499 load imb.: force 20.5% Step Time Lambda 952500 19050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99636e+03 1.20831e+04 2.92849e+01 7.20377e+01 -9.08994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43149e+04 -1.52935e+04 -1.25327e+05 3.14538e+04 -9.38733e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 1.08094e+01 1.90808e-04 DD step 952999 load imb.: force 17.0% Step Time Lambda 953000 19060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99776e+03 1.22312e+04 2.61966e+01 7.73286e+01 -9.10869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51987e+04 -1.53265e+04 -1.26280e+05 3.15706e+04 -9.47090e+04 Temperature Pressure (bar) Constr. rmsd 3.01988e+02 9.17532e+01 2.07923e-04 DD step 953499 load imb.: force 20.8% Step Time Lambda 953500 19070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13912e+03 1.20818e+04 2.04015e+01 5.05486e+01 -9.08955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43588e+04 -1.52416e+04 -1.25204e+05 3.13611e+04 -9.38429e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 -3.99794e+01 1.95200e-04 DD step 953999 load imb.: force 22.5% Step Time Lambda 954000 19080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04561e+03 1.22506e+04 1.95554e+01 7.49812e+01 -9.08688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55569e+04 -1.53670e+04 -1.26402e+05 3.15129e+04 -9.48890e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 8.50167e+01 2.06137e-04 DD step 954499 load imb.: force 18.7% Step Time Lambda 954500 19090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05299e+03 1.21725e+04 1.90575e+01 5.40484e+01 -9.13705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46826e+04 -1.51499e+04 -1.25904e+05 3.09966e+04 -9.49079e+04 Temperature Pressure (bar) Constr. rmsd 2.96497e+02 -1.68390e+01 1.98092e-04 DD step 954999 load imb.: force 21.2% Step Time Lambda 955000 19100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94653e+03 1.20748e+04 3.73674e+01 5.31780e+01 -9.05760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45989e+04 -1.52409e+04 -1.25304e+05 3.17203e+04 -9.35836e+04 Temperature Pressure (bar) Constr. rmsd 3.03420e+02 -7.60887e+00 2.06852e-04 DD step 955499 load imb.: force 19.9% Step Time Lambda 955500 19110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91920e+03 1.21768e+04 3.30258e+01 7.41479e+01 -9.12592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50740e+04 -1.51538e+04 -1.26284e+05 3.14522e+04 -9.48315e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 7.06439e+00 1.92832e-04 DD step 955999 load imb.: force 18.8% Step Time Lambda 956000 19120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06515e+03 1.23160e+04 4.16184e+01 5.70336e+01 -9.12017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53171e+04 -1.55154e+04 -1.26555e+05 3.18557e+04 -9.46988e+04 Temperature Pressure (bar) Constr. rmsd 3.04715e+02 6.82668e+01 1.91917e-04 DD step 956499 load imb.: force 22.4% Step Time Lambda 956500 19130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99675e+03 1.22741e+04 2.43233e+01 7.16627e+01 -9.13186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44278e+04 -1.51234e+04 -1.25503e+05 3.16338e+04 -9.38692e+04 Temperature Pressure (bar) Constr. rmsd 3.02593e+02 -5.72388e+01 1.88678e-04 DD step 956999 load imb.: force 17.9% Step Time Lambda 957000 19140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01230e+03 1.23115e+04 3.22772e+01 6.21727e+01 -9.11953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53689e+04 -1.52972e+04 -1.26443e+05 3.07294e+04 -9.57138e+04 Temperature Pressure (bar) Constr. rmsd 2.93942e+02 2.81016e+01 1.88109e-04 DD step 957499 load imb.: force 21.3% Step Time Lambda 957500 19150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93088e+03 1.19433e+04 1.72899e+01 5.43326e+01 -9.12010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42634e+04 -1.50001e+04 -1.25519e+05 3.18255e+04 -9.36932e+04 Temperature Pressure (bar) Constr. rmsd 3.04426e+02 -1.19960e+01 1.95513e-04 DD step 957999 load imb.: force 20.1% Step Time Lambda 958000 19160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07868e+03 1.21754e+04 3.48975e+01 7.84865e+01 -9.20460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43601e+04 -1.52253e+04 -1.26264e+05 3.10908e+04 -9.51732e+04 Temperature Pressure (bar) Constr. rmsd 2.97398e+02 -6.73453e+01 1.83901e-04 DD step 958499 load imb.: force 18.7% Step Time Lambda 958500 19170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25813e+03 1.21122e+04 3.07278e+01 8.17625e+01 -9.14408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47303e+04 -1.52432e+04 -1.25932e+05 3.11877e+04 -9.47438e+04 Temperature Pressure (bar) Constr. rmsd 2.98326e+02 7.67750e+01 1.89872e-04 DD step 958999 load imb.: force 19.5% Step Time Lambda 959000 19180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01163e+03 1.23809e+04 1.53355e+01 8.93223e+01 -9.10957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48422e+04 -1.54204e+04 -1.25861e+05 3.16899e+04 -9.41712e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 4.91440e+01 1.95729e-04 DD step 959499 load imb.: force 18.2% Step Time Lambda 959500 19190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04727e+03 1.22558e+04 1.63987e+01 6.05259e+01 -9.11479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47453e+04 -1.52187e+04 -1.25732e+05 3.15511e+04 -9.41808e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 -2.39279e+01 1.94525e-04 DD step 959999 load imb.: force 26.2% Step Time Lambda 960000 19200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22457e+03 1.21886e+04 3.62400e+01 7.52962e+01 -9.09790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44227e+04 -1.52816e+04 -1.25159e+05 3.13499e+04 -9.38087e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 1.45349e+02 1.94764e-04 DD step 960499 load imb.: force 25.1% Step Time Lambda 960500 19210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01270e+03 1.25133e+04 4.39244e+01 9.88472e+01 -9.10364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51128e+04 -1.53211e+04 -1.25802e+05 3.13909e+04 -9.44107e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 6.15910e+00 2.05134e-04 DD step 960999 load imb.: force 19.7% Step Time Lambda 961000 19220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33117e+03 1.21929e+04 1.61123e+01 4.00245e+01 -9.10706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46520e+04 -1.53092e+04 -1.25452e+05 3.16993e+04 -9.37524e+04 Temperature Pressure (bar) Constr. rmsd 3.03219e+02 -1.43036e+01 1.90494e-04 DD step 961499 load imb.: force 18.5% Step Time Lambda 961500 19230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14752e+03 1.22028e+04 3.13802e+01 4.93304e+01 -9.11761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50426e+04 -1.53277e+04 -1.26115e+05 3.14282e+04 -9.46873e+04 Temperature Pressure (bar) Constr. rmsd 3.00626e+02 -2.06149e+01 1.93860e-04 DD step 961999 load imb.: force 24.5% Step Time Lambda 962000 19240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06093e+03 1.24466e+04 3.05382e+01 5.68853e+01 -9.06899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55288e+04 -1.54751e+04 -1.26099e+05 3.10420e+04 -9.50570e+04 Temperature Pressure (bar) Constr. rmsd 2.96932e+02 5.21949e+01 1.97957e-04 DD step 962499 load imb.: force 20.4% Step Time Lambda 962500 19250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05143e+03 1.23245e+04 3.51942e+01 9.37207e+01 -9.11074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50136e+04 -1.52436e+04 -1.25860e+05 3.13150e+04 -9.45449e+04 Temperature Pressure (bar) Constr. rmsd 2.99543e+02 4.90372e+00 1.84023e-04 DD step 962999 load imb.: force 17.2% Step Time Lambda 963000 19260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89671e+03 1.22302e+04 1.82919e+01 5.66050e+01 -9.08720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46632e+04 -1.51887e+04 -1.25522e+05 3.11146e+04 -9.44075e+04 Temperature Pressure (bar) Constr. rmsd 2.97626e+02 5.32519e+01 1.92380e-04 DD step 963499 load imb.: force 20.3% Step Time Lambda 963500 19270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85516e+03 1.21557e+04 1.81398e+01 6.19674e+01 -9.13569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43993e+04 -1.51328e+04 -1.25798e+05 3.17361e+04 -9.40620e+04 Temperature Pressure (bar) Constr. rmsd 3.03572e+02 5.51023e+01 2.08115e-04 DD step 963999 load imb.: force 20.6% Step Time Lambda 964000 19280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96068e+03 1.23967e+04 2.84597e+01 5.95285e+01 -9.07311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49903e+04 -1.53907e+04 -1.25667e+05 3.14167e+04 -9.42500e+04 Temperature Pressure (bar) Constr. rmsd 3.00516e+02 6.47161e+01 1.90989e-04 DD step 964499 load imb.: force 16.8% Step Time Lambda 964500 19290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18138e+03 1.22891e+04 3.51446e+01 5.38478e+01 -9.13084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51616e+04 -1.53563e+04 -1.26267e+05 3.14288e+04 -9.48379e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 1.16270e+02 1.98821e-04 DD step 964999 load imb.: force 22.4% Step Time Lambda 965000 19300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17746e+03 1.22228e+04 2.99913e+01 6.76213e+01 -9.11846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49456e+04 -1.53559e+04 -1.25988e+05 3.20665e+04 -9.39217e+04 Temperature Pressure (bar) Constr. rmsd 3.06732e+02 6.09638e+00 2.04473e-04 DD step 965499 load imb.: force 18.4% Step Time Lambda 965500 19310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20187e+03 1.22415e+04 2.42369e+01 7.26815e+01 -9.17730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48670e+04 -1.52211e+04 -1.26321e+05 3.18534e+04 -9.44674e+04 Temperature Pressure (bar) Constr. rmsd 3.04693e+02 -7.49694e+01 1.95358e-04 DD step 965999 load imb.: force 23.8% Step Time Lambda 966000 19320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05881e+03 1.22640e+04 1.95717e+01 6.46853e+01 -9.15450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41570e+04 -1.52745e+04 -1.25569e+05 3.15151e+04 -9.40544e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 6.99670e+00 1.95993e-04 DD step 966499 load imb.: force 22.3% Step Time Lambda 966500 19330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31926e+03 1.23825e+04 3.35635e+01 6.09510e+01 -9.07932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46836e+04 -1.53808e+04 -1.25061e+05 3.13575e+04 -9.37038e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 4.68300e+01 1.95191e-04 DD step 966999 load imb.: force 18.3% Step Time Lambda 967000 19340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98991e+03 1.23792e+04 2.67223e+01 5.73194e+01 -9.10628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51165e+04 -1.53989e+04 -1.26125e+05 3.15839e+04 -9.45411e+04 Temperature Pressure (bar) Constr. rmsd 3.02116e+02 1.21042e+02 1.93441e-04 DD step 967499 load imb.: force 19.3% Step Time Lambda 967500 19350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00971e+03 1.25195e+04 2.84531e+01 6.50374e+01 -9.07659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50600e+04 -1.54329e+04 -1.25636e+05 3.10544e+04 -9.45817e+04 Temperature Pressure (bar) Constr. rmsd 2.97050e+02 -6.15387e+01 1.90475e-04 DD step 967999 load imb.: force 19.2% Step Time Lambda 968000 19360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95181e+03 1.24497e+04 2.96182e+01 4.66803e+01 -9.14165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52700e+04 -1.54777e+04 -1.26686e+05 3.14529e+04 -9.52335e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 -2.22064e+01 1.90495e-04 DD step 968499 load imb.: force 18.6% Step Time Lambda 968500 19370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20612e+03 1.23371e+04 2.05055e+01 5.71713e+01 -9.03955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47437e+04 -1.52715e+04 -1.24790e+05 3.13007e+04 -9.34891e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 5.83105e+00 2.05265e-04 DD step 968999 load imb.: force 21.4% Step Time Lambda 969000 19380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12829e+03 1.23482e+04 2.62232e+01 4.39810e+01 -9.06029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53819e+04 -1.53314e+04 -1.25769e+05 3.15069e+04 -9.42626e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 -3.60359e+01 1.98539e-04 DD step 969499 load imb.: force 19.0% Step Time Lambda 969500 19390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01909e+03 1.23429e+04 2.01356e+01 1.01944e+02 -9.08925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56962e+04 -1.53498e+04 -1.26454e+05 3.14924e+04 -9.49621e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 9.36412e+00 1.96804e-04 DD step 969999 load imb.: force 20.9% Step Time Lambda 970000 19400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92565e+03 1.24036e+04 2.42142e+01 4.74572e+01 -9.03833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56460e+04 -1.53487e+04 -1.25977e+05 3.16818e+04 -9.42953e+04 Temperature Pressure (bar) Constr. rmsd 3.03052e+02 6.05087e+00 2.02310e-04 DD step 970499 load imb.: force 19.7% Step Time Lambda 970500 19410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01363e+03 1.21655e+04 3.49937e+01 6.63269e+01 -9.17714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45815e+04 -1.51818e+04 -1.26254e+05 3.11116e+04 -9.51426e+04 Temperature Pressure (bar) Constr. rmsd 2.97598e+02 -3.10175e+01 1.93694e-04 DD step 970999 load imb.: force 22.2% Step Time Lambda 971000 19420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14943e+03 1.22514e+04 3.42643e+01 7.06639e+01 -9.13821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43543e+04 -1.50601e+04 -1.25291e+05 3.15010e+04 -9.37897e+04 Temperature Pressure (bar) Constr. rmsd 3.01322e+02 2.71817e+01 1.92084e-04 DD step 971499 load imb.: force 21.2% Step Time Lambda 971500 19430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93623e+03 1.22127e+04 3.13530e+01 6.37755e+01 -9.08446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45793e+04 -1.53216e+04 -1.25501e+05 3.13063e+04 -9.41952e+04 Temperature Pressure (bar) Constr. rmsd 2.99460e+02 -5.13998e+01 1.91516e-04 DD step 971999 load imb.: force 18.3% Step Time Lambda 972000 19440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05122e+03 1.23240e+04 2.37214e+01 6.22446e+01 -9.16584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52926e+04 -1.53248e+04 -1.26815e+05 3.18856e+04 -9.49291e+04 Temperature Pressure (bar) Constr. rmsd 3.05001e+02 2.95265e+01 1.96941e-04 DD step 972499 load imb.: force 21.1% Step Time Lambda 972500 19450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88281e+03 1.24078e+04 4.10165e+01 6.32819e+01 -9.08281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51525e+04 -1.52560e+04 -1.25842e+05 3.17702e+04 -9.40715e+04 Temperature Pressure (bar) Constr. rmsd 3.03897e+02 4.86294e+01 2.05904e-04 DD step 972999 load imb.: force 17.9% Step Time Lambda 973000 19460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95170e+03 1.21725e+04 2.29419e+01 5.05866e+01 -9.08808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46433e+04 -1.52381e+04 -1.25564e+05 3.15799e+04 -9.39846e+04 Temperature Pressure (bar) Constr. rmsd 3.02077e+02 -4.07165e+01 2.01166e-04 DD step 973499 load imb.: force 20.1% Step Time Lambda 973500 19470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89234e+03 1.23704e+04 2.93752e+01 4.38056e+01 -9.10765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46425e+04 -1.51474e+04 -1.25530e+05 3.10050e+04 -9.45254e+04 Temperature Pressure (bar) Constr. rmsd 2.96578e+02 -4.65048e+01 1.91461e-04 DD step 973999 load imb.: force 18.3% Step Time Lambda 974000 19480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14747e+03 1.23284e+04 3.35448e+01 5.82803e+01 -9.08944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46055e+04 -1.51964e+04 -1.25129e+05 3.10722e+04 -9.40565e+04 Temperature Pressure (bar) Constr. rmsd 2.97221e+02 -3.03567e+00 2.04143e-04 DD step 974499 load imb.: force 20.3% Step Time Lambda 974500 19490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06650e+03 1.21391e+04 2.71715e+01 6.84026e+01 -9.10045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47011e+04 -1.52203e+04 -1.25625e+05 3.12602e+04 -9.43645e+04 Temperature Pressure (bar) Constr. rmsd 2.99019e+02 5.22032e+01 2.03249e-04 DD step 974999 load imb.: force 19.9% Step Time Lambda 975000 19500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12797e+03 1.26002e+04 2.69727e+01 6.31925e+01 -9.06148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50268e+04 -1.53328e+04 -1.25156e+05 3.18612e+04 -9.32949e+04 Temperature Pressure (bar) Constr. rmsd 3.04768e+02 1.68712e+01 2.03403e-04 DD step 975499 load imb.: force 23.4% Step Time Lambda 975500 19510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03691e+03 1.22489e+04 4.76313e+01 5.08428e+01 -9.15723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46667e+04 -1.53038e+04 -1.26159e+05 3.16595e+04 -9.44991e+04 Temperature Pressure (bar) Constr. rmsd 3.02838e+02 -5.18929e+01 2.10893e-04 DD step 975999 load imb.: force 20.7% Step Time Lambda 976000 19520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05283e+03 1.22920e+04 3.43001e+01 6.08875e+01 -9.13058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49775e+04 -1.52692e+04 -1.26113e+05 3.10717e+04 -9.50408e+04 Temperature Pressure (bar) Constr. rmsd 2.97216e+02 -5.79810e+01 2.00469e-04 DD step 976499 load imb.: force 18.9% Step Time Lambda 976500 19530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11681e+03 1.20152e+04 2.49471e+01 6.88958e+01 -9.12217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43900e+04 -1.51428e+04 -1.25529e+05 3.19966e+04 -9.35321e+04 Temperature Pressure (bar) Constr. rmsd 3.06063e+02 3.60458e+01 1.90241e-04 DD step 976999 load imb.: force 19.8% Step Time Lambda 977000 19540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93944e+03 1.21636e+04 3.41583e+01 7.02320e+01 -9.09283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44503e+04 -1.52037e+04 -1.25375e+05 3.20874e+04 -9.32875e+04 Temperature Pressure (bar) Constr. rmsd 3.06931e+02 8.35826e+01 2.09340e-04 DD step 977499 load imb.: force 17.4% Step Time Lambda 977500 19550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08370e+03 1.22144e+04 2.16411e+01 6.24245e+01 -9.13660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48004e+04 -1.52944e+04 -1.26079e+05 3.17694e+04 -9.43093e+04 Temperature Pressure (bar) Constr. rmsd 3.03890e+02 4.86115e+01 1.93945e-04 DD step 977999 load imb.: force 20.5% Step Time Lambda 978000 19560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18278e+03 1.21337e+04 2.52102e+01 5.56192e+01 -9.12951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50317e+04 -1.52876e+04 -1.26217e+05 3.13083e+04 -9.49087e+04 Temperature Pressure (bar) Constr. rmsd 2.99480e+02 -3.00208e+01 1.87603e-04 DD step 978499 load imb.: force 18.3% Step Time Lambda 978500 19570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08981e+03 1.21376e+04 3.10881e+01 6.25192e+01 -9.08828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47972e+04 -1.54158e+04 -1.25775e+05 3.08806e+04 -9.48942e+04 Temperature Pressure (bar) Constr. rmsd 2.95388e+02 3.55806e+01 1.98353e-04 DD step 978999 load imb.: force 19.3% Step Time Lambda 979000 19580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17935e+03 1.21166e+04 1.92796e+01 6.46487e+01 -9.09796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50749e+04 -1.52966e+04 -1.25971e+05 3.10848e+04 -9.48864e+04 Temperature Pressure (bar) Constr. rmsd 2.97341e+02 -2.45862e+01 1.91843e-04 DD step 979499 load imb.: force 20.7% Step Time Lambda 979500 19590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93336e+03 1.21842e+04 2.72500e+01 5.63116e+01 -9.08927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47429e+04 -1.53100e+04 -1.25744e+05 3.12817e+04 -9.44628e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 1.32501e+01 1.95867e-04 DD step 979999 load imb.: force 20.8% Step Time Lambda 980000 19600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19150e+03 1.22691e+04 2.04797e+01 5.44244e+01 -9.15015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47001e+04 -1.53432e+04 -1.26009e+05 3.15217e+04 -9.44876e+04 Temperature Pressure (bar) Constr. rmsd 3.01520e+02 -1.21456e+01 2.02249e-04 DD step 980499 load imb.: force 18.9% Step Time Lambda 980500 19610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10927e+03 1.21900e+04 2.22068e+01 4.82340e+01 -9.16471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44735e+04 -1.52396e+04 -1.25990e+05 3.17531e+04 -9.42373e+04 Temperature Pressure (bar) Constr. rmsd 3.03734e+02 -2.26351e+01 1.99019e-04 DD step 980999 load imb.: force 24.1% Step Time Lambda 981000 19620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99530e+03 1.21281e+04 3.20592e+01 6.09774e+01 -9.14734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46469e+04 -1.52574e+04 -1.26161e+05 3.11287e+04 -9.50325e+04 Temperature Pressure (bar) Constr. rmsd 2.97761e+02 4.47584e+01 1.90676e-04 DD step 981499 load imb.: force 24.5% Step Time Lambda 981500 19630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03829e+03 1.21410e+04 2.33203e+01 6.05074e+01 -9.06720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49677e+04 -1.52572e+04 -1.25634e+05 3.15478e+04 -9.40859e+04 Temperature Pressure (bar) Constr. rmsd 3.01770e+02 2.36742e+01 1.95076e-04 DD step 981999 load imb.: force 20.7% Step Time Lambda 982000 19640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95931e+03 1.20958e+04 3.25650e+01 7.59739e+01 -9.06564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49001e+04 -1.51859e+04 -1.25579e+05 3.08302e+04 -9.47485e+04 Temperature Pressure (bar) Constr. rmsd 2.94906e+02 -3.30736e+01 1.96726e-04 DD step 982499 load imb.: force 22.2% Step Time Lambda 982500 19650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11171e+03 1.22895e+04 3.02255e+01 5.41576e+01 -9.11749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51484e+04 -1.52913e+04 -1.26129e+05 3.15060e+04 -9.46231e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 1.53893e+01 1.86720e-04 DD step 982999 load imb.: force 19.5% Step Time Lambda 983000 19660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06259e+03 1.19788e+04 3.47421e+01 7.35847e+01 -9.08159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47776e+04 -1.52528e+04 -1.25697e+05 3.09499e+04 -9.47466e+04 Temperature Pressure (bar) Constr. rmsd 2.96051e+02 4.48669e+01 1.93021e-04 DD step 983499 load imb.: force 18.9% Step Time Lambda 983500 19670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01193e+03 1.24114e+04 3.60327e+01 5.92113e+01 -9.10556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48727e+04 -1.52627e+04 -1.25672e+05 3.11769e+04 -9.44956e+04 Temperature Pressure (bar) Constr. rmsd 2.98222e+02 -6.25273e+01 1.96054e-04 DD step 983999 load imb.: force 22.1% Step Time Lambda 984000 19680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06140e+03 1.23901e+04 3.17747e+01 6.75079e+01 -9.11908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49434e+04 -1.52745e+04 -1.25858e+05 3.10882e+04 -9.47697e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 -7.60602e+01 2.03280e-04 DD step 984499 load imb.: force 18.7% Step Time Lambda 984500 19690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18734e+03 1.21082e+04 3.68787e+01 6.89147e+01 -9.16485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43910e+04 -1.52355e+04 -1.25874e+05 3.12243e+04 -9.46493e+04 Temperature Pressure (bar) Constr. rmsd 2.98676e+02 3.09801e+01 1.98277e-04 DD step 984999 load imb.: force 21.8% Step Time Lambda 985000 19700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08590e+03 1.22181e+04 1.80405e+01 6.34062e+01 -9.15797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51973e+04 -1.51771e+04 -1.26569e+05 3.09695e+04 -9.55990e+04 Temperature Pressure (bar) Constr. rmsd 2.96239e+02 2.57264e+01 1.95323e-04 DD step 985499 load imb.: force 20.9% Step Time Lambda 985500 19710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04795e+03 1.22215e+04 2.29339e+01 7.31566e+01 -9.14342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42731e+04 -1.53068e+04 -1.25648e+05 3.13180e+04 -9.43305e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -1.31855e+02 1.95788e-04 DD step 985999 load imb.: force 20.8% Step Time Lambda 986000 19720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10012e+03 1.22180e+04 2.29148e+01 6.58485e+01 -9.09205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50698e+04 -1.52794e+04 -1.25863e+05 3.06409e+04 -9.52220e+04 Temperature Pressure (bar) Constr. rmsd 2.93095e+02 1.12103e+01 1.85965e-04 DD step 986499 load imb.: force 20.0% Step Time Lambda 986500 19730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99926e+03 1.22591e+04 3.09200e+01 5.69913e+01 -9.14078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49283e+04 -1.51985e+04 -1.26188e+05 3.18393e+04 -9.43490e+04 Temperature Pressure (bar) Constr. rmsd 3.04559e+02 -3.96620e+01 2.04397e-04 DD step 986999 load imb.: force 22.4% Step Time Lambda 987000 19740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08036e+03 1.20579e+04 2.38686e+01 6.93266e+01 -9.15255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45830e+04 -1.51254e+04 -1.26002e+05 3.14299e+04 -9.45725e+04 Temperature Pressure (bar) Constr. rmsd 3.00642e+02 -1.31610e+02 1.87796e-04 DD step 987499 load imb.: force 18.6% Step Time Lambda 987500 19750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11966e+03 1.22273e+04 3.03340e+01 4.74300e+01 -9.17678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46095e+04 -1.52481e+04 -1.26201e+05 3.14296e+04 -9.47711e+04 Temperature Pressure (bar) Constr. rmsd 3.00640e+02 -6.03287e+01 1.86316e-04 DD step 987999 load imb.: force 20.0% Step Time Lambda 988000 19760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05314e+03 1.21437e+04 3.98006e+01 5.58561e+01 -9.16726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45121e+04 -1.52294e+04 -1.26122e+05 3.23244e+04 -9.37972e+04 Temperature Pressure (bar) Constr. rmsd 3.09199e+02 7.50192e+01 1.94803e-04 DD step 988499 load imb.: force 21.2% Step Time Lambda 988500 19770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95585e+03 1.20257e+04 2.48556e+01 6.62704e+01 -9.13179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42729e+04 -1.50775e+04 -1.25595e+05 3.18672e+04 -9.37282e+04 Temperature Pressure (bar) Constr. rmsd 3.04826e+02 2.64257e+00 1.99889e-04 DD step 988999 load imb.: force 20.4% Step Time Lambda 989000 19780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94978e+03 1.21935e+04 3.14073e+01 7.17664e+01 -9.09899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43147e+04 -1.51754e+04 -1.25234e+05 3.18986e+04 -9.33349e+04 Temperature Pressure (bar) Constr. rmsd 3.05126e+02 1.74077e+01 2.06324e-04 DD step 989499 load imb.: force 22.6% Step Time Lambda 989500 19790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78481e+03 1.19538e+04 3.09266e+01 6.50080e+01 -9.09809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45384e+04 -1.51314e+04 -1.25816e+05 3.15004e+04 -9.43159e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 5.90405e+01 1.95385e-04 DD step 989999 load imb.: force 18.6% Step Time Lambda 990000 19800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08090e+03 1.22199e+04 2.61475e+01 7.26886e+01 -9.16600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44021e+04 -1.51634e+04 -1.25826e+05 3.15392e+04 -9.42867e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 -8.36477e+01 2.02842e-04 DD step 990499 load imb.: force 21.4% Step Time Lambda 990500 19810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98598e+03 1.23096e+04 3.27830e+01 7.78497e+01 -9.11271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48599e+04 -1.53227e+04 -1.25904e+05 3.14679e+04 -9.44357e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 4.81959e+01 1.98905e-04 DD step 990999 load imb.: force 18.4% Step Time Lambda 991000 19820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01047e+03 1.21033e+04 1.90908e+01 6.22039e+01 -9.08066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45353e+04 -1.52325e+04 -1.25379e+05 3.10877e+04 -9.42917e+04 Temperature Pressure (bar) Constr. rmsd 2.97369e+02 5.30264e+01 2.00758e-04 DD step 991499 load imb.: force 18.2% Step Time Lambda 991500 19830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32122e+03 1.24096e+04 6.26947e+01 4.92040e+01 -9.09878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47050e+04 -1.53788e+04 -1.25229e+05 3.14596e+04 -9.37693e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 -1.11665e+02 1.98826e-04 DD step 991999 load imb.: force 22.7% Step Time Lambda 992000 19840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92060e+03 1.20991e+04 5.03743e+01 6.79116e+01 -9.09723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42608e+04 -1.51641e+04 -1.25259e+05 3.11572e+04 -9.41020e+04 Temperature Pressure (bar) Constr. rmsd 2.98034e+02 5.58013e+00 2.03468e-04 DD step 992499 load imb.: force 20.9% Step Time Lambda 992500 19850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98599e+03 1.22364e+04 3.39736e+01 6.21228e+01 -9.14211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47333e+04 -1.51479e+04 -1.25984e+05 3.17478e+04 -9.42361e+04 Temperature Pressure (bar) Constr. rmsd 3.03683e+02 -6.39960e+01 1.97192e-04 DD step 992999 load imb.: force 21.5% Step Time Lambda 993000 19860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95772e+03 1.22619e+04 2.87476e+01 5.33922e+01 -9.13730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47459e+04 -1.53267e+04 -1.26144e+05 3.16924e+04 -9.44515e+04 Temperature Pressure (bar) Constr. rmsd 3.03153e+02 -6.46093e+01 1.97206e-04 DD step 993499 load imb.: force 21.4% Step Time Lambda 993500 19870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99319e+03 1.22781e+04 2.35907e+01 6.97829e+01 -9.06777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48449e+04 -1.53358e+04 -1.25494e+05 3.14829e+04 -9.40108e+04 Temperature Pressure (bar) Constr. rmsd 3.01149e+02 4.56940e+01 1.98761e-04 DD step 993999 load imb.: force 22.6% Step Time Lambda 994000 19880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08086e+03 1.23456e+04 1.87171e+01 5.84411e+01 -9.12958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49743e+04 -1.54346e+04 -1.26201e+05 3.17358e+04 -9.44653e+04 Temperature Pressure (bar) Constr. rmsd 3.03568e+02 -2.57153e+01 1.97892e-04 DD step 994499 load imb.: force 22.4% Step Time Lambda 994500 19890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00708e+03 1.21875e+04 2.28272e+01 5.43295e+01 -9.01933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44442e+04 -1.51994e+04 -1.24565e+05 3.14846e+04 -9.30807e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 -7.31195e+01 1.89661e-04 DD step 994999 load imb.: force 20.4% Step Time Lambda 995000 19900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04990e+03 1.22587e+04 1.92278e+01 4.88281e+01 -9.04321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53874e+04 -1.53631e+04 -1.25806e+05 3.08294e+04 -9.49766e+04 Temperature Pressure (bar) Constr. rmsd 2.94898e+02 -1.19720e+01 2.00304e-04 DD step 995499 load imb.: force 19.7% Step Time Lambda 995500 19910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98997e+03 1.23114e+04 3.35673e+01 7.23615e+01 -9.07185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53161e+04 -1.54874e+04 -1.26115e+05 3.18005e+04 -9.43142e+04 Temperature Pressure (bar) Constr. rmsd 3.04187e+02 4.78197e+01 1.80953e-04 DD step 995999 load imb.: force 19.0% Step Time Lambda 996000 19920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10025e+03 1.24894e+04 3.12274e+01 7.12249e+01 -9.11754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54832e+04 -1.54325e+04 -1.26399e+05 3.12532e+04 -9.51459e+04 Temperature Pressure (bar) Constr. rmsd 2.98952e+02 6.01520e+01 1.91729e-04 DD step 996499 load imb.: force 21.2% Step Time Lambda 996500 19930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10711e+03 1.22972e+04 2.34246e+01 7.45805e+01 -9.01909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53779e+04 -1.53791e+04 -1.25446e+05 3.12068e+04 -9.42388e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 -2.13538e+01 1.94098e-04 DD step 996999 load imb.: force 21.0% Step Time Lambda 997000 19940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03313e+03 1.23647e+04 2.23004e+01 7.74812e+01 -9.13493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49509e+04 -1.53506e+04 -1.26153e+05 3.17257e+04 -9.44276e+04 Temperature Pressure (bar) Constr. rmsd 3.03471e+02 5.54791e+01 1.87269e-04 DD step 997499 load imb.: force 18.1% Step Time Lambda 997500 19950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09596e+03 1.23898e+04 2.45667e+01 8.15587e+01 -9.12668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49104e+04 -1.51819e+04 -1.25767e+05 3.20616e+04 -9.37055e+04 Temperature Pressure (bar) Constr. rmsd 3.06685e+02 8.78845e+01 2.02489e-04 DD step 997999 load imb.: force 19.8% Step Time Lambda 998000 19960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95891e+03 1.22716e+04 3.43001e+01 4.98247e+01 -9.13002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46374e+04 -1.52998e+04 -1.25923e+05 3.11801e+04 -9.47428e+04 Temperature Pressure (bar) Constr. rmsd 2.98253e+02 -1.84899e+01 1.96970e-04 DD step 998499 load imb.: force 21.7% Step Time Lambda 998500 19970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20291e+03 1.22278e+04 4.46247e+01 7.31447e+01 -9.10941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50820e+04 -1.53696e+04 -1.25997e+05 3.12664e+04 -9.47309e+04 Temperature Pressure (bar) Constr. rmsd 2.99079e+02 1.04540e+01 1.98424e-04 DD step 998999 load imb.: force 19.8% Step Time Lambda 999000 19980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96839e+03 1.21813e+04 1.82303e+01 4.89541e+01 -9.05844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51713e+04 -1.53447e+04 -1.25884e+05 3.14367e+04 -9.44468e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 2.74915e+01 1.83966e-04 DD step 999499 load imb.: force 23.5% Step Time Lambda 999500 19990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11474e+03 1.22140e+04 3.24799e+01 5.40888e+01 -9.09303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46234e+04 -1.53520e+04 -1.25490e+05 3.07163e+04 -9.47741e+04 Temperature Pressure (bar) Constr. rmsd 2.93817e+02 -1.18856e+02 1.90264e-04 DD step 999999 load imb.: force 20.3% Step Time Lambda 1000000 20000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20497e+03 1.22702e+04 2.68161e+01 4.96123e+01 -9.11218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46803e+04 -1.54152e+04 -1.25666e+05 3.14033e+04 -9.42622e+04 Temperature Pressure (bar) Constr. rmsd 3.00388e+02 5.20494e+01 1.87633e-04 DD step 1000499 load imb.: force 21.1% Step Time Lambda 1000500 20010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12081e+03 1.23035e+04 2.62337e+01 7.46525e+01 -9.06925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51225e+04 -1.55227e+04 -1.25812e+05 3.09504e+04 -9.48620e+04 Temperature Pressure (bar) Constr. rmsd 2.96056e+02 7.66212e+01 1.98758e-04 DD step 1000999 load imb.: force 25.6% Step Time Lambda 1001000 20020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94910e+03 1.19215e+04 3.70309e+01 5.45262e+01 -9.07926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40476e+04 -1.51071e+04 -1.24985e+05 3.12477e+04 -9.37374e+04 Temperature Pressure (bar) Constr. rmsd 2.98900e+02 -3.60639e+01 1.92757e-04 DD step 1001499 load imb.: force 21.8% Step Time Lambda 1001500 20030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97593e+03 1.23607e+04 2.42875e+01 5.54595e+01 -9.07986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49086e+04 -1.50720e+04 -1.25363e+05 3.17205e+04 -9.36423e+04 Temperature Pressure (bar) Constr. rmsd 3.03422e+02 9.37253e+01 1.87255e-04 DD step 1001999 load imb.: force 22.3% Step Time Lambda 1002000 20040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11492e+03 1.26130e+04 2.71725e+01 6.00188e+01 -9.07481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46766e+04 -1.53522e+04 -1.24962e+05 3.13541e+04 -9.36077e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 7.63339e+00 1.87407e-04 DD step 1002499 load imb.: force 20.1% Step Time Lambda 1002500 20050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08077e+03 1.22278e+04 2.75906e+01 5.65143e+01 -9.14947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48761e+04 -1.52744e+04 -1.26253e+05 3.10514e+04 -9.52011e+04 Temperature Pressure (bar) Constr. rmsd 2.97022e+02 3.23907e+01 1.91035e-04 DD step 1002999 load imb.: force 19.4% Step Time Lambda 1003000 20060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03517e+03 1.24580e+04 4.87291e+01 6.08435e+01 -9.11557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52136e+04 -1.53924e+04 -1.26159e+05 3.12663e+04 -9.48928e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 4.54331e+00 1.95951e-04 DD step 1003499 load imb.: force 27.3% Step Time Lambda 1003500 20070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98501e+03 1.23757e+04 3.30508e+01 8.84509e+01 -9.14171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54669e+04 -1.53423e+04 -1.26744e+05 3.18245e+04 -9.49196e+04 Temperature Pressure (bar) Constr. rmsd 3.04417e+02 3.46903e+01 2.11532e-04 DD step 1003999 load imb.: force 18.7% Step Time Lambda 1004000 20080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05249e+03 1.21938e+04 2.72541e+01 7.59596e+01 -9.09014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49712e+04 -1.52344e+04 -1.25757e+05 3.16269e+04 -9.41306e+04 Temperature Pressure (bar) Constr. rmsd 3.02526e+02 8.96118e+01 1.91065e-04 DD step 1004499 load imb.: force 19.8% Step Time Lambda 1004500 20090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98424e+03 1.21945e+04 4.13474e+01 1.07459e+02 -9.12534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43790e+04 -1.51151e+04 -1.25420e+05 3.11603e+04 -9.42597e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 3.34515e+01 1.84187e-04 DD step 1004999 load imb.: force 16.9% Step Time Lambda 1005000 20100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24511e+03 1.21646e+04 2.91193e+01 6.17375e+01 -9.10668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47510e+04 -1.52217e+04 -1.25539e+05 3.16285e+04 -9.39104e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 -2.43654e+00 1.91817e-04 DD step 1005499 load imb.: force 21.0% Step Time Lambda 1005500 20110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14835e+03 1.20209e+04 3.62245e+01 5.21832e+01 -9.10461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41831e+04 -1.51916e+04 -1.25163e+05 3.16981e+04 -9.34650e+04 Temperature Pressure (bar) Constr. rmsd 3.03208e+02 5.40314e+01 1.98359e-04 DD step 1005999 load imb.: force 17.4% Step Time Lambda 1006000 20120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07400e+03 1.22358e+04 5.13937e+01 6.19263e+01 -9.06275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44509e+04 -1.53027e+04 -1.24958e+05 3.14327e+04 -9.35253e+04 Temperature Pressure (bar) Constr. rmsd 3.00669e+02 -1.61400e+00 2.04898e-04 DD step 1006499 load imb.: force 19.5% Step Time Lambda 1006500 20130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95592e+03 1.24157e+04 3.25658e+01 6.27825e+01 -9.07662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48694e+04 -1.53733e+04 -1.25542e+05 3.09399e+04 -9.46020e+04 Temperature Pressure (bar) Constr. rmsd 2.95955e+02 -4.91390e+01 1.93553e-04 DD step 1006999 load imb.: force 18.3% Step Time Lambda 1007000 20140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06540e+03 1.22402e+04 2.95412e+01 6.29628e+01 -9.07621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48737e+04 -1.53874e+04 -1.25625e+05 3.10400e+04 -9.45851e+04 Temperature Pressure (bar) Constr. rmsd 2.96913e+02 -8.95832e+00 1.94594e-04 DD step 1007499 load imb.: force 25.9% Step Time Lambda 1007500 20150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36511e+03 1.22488e+04 4.33845e+01 7.50318e+01 -9.04758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49748e+04 -1.53022e+04 -1.25020e+05 3.13763e+04 -9.36441e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 -3.43392e+01 1.88783e-04 DD step 1007999 load imb.: force 17.8% Step Time Lambda 1008000 20160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04551e+03 1.21828e+04 3.79401e+01 7.02090e+01 -9.07557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47840e+04 -1.52114e+04 -1.25415e+05 3.16212e+04 -9.37934e+04 Temperature Pressure (bar) Constr. rmsd 3.02472e+02 9.24811e+01 1.90329e-04 DD step 1008499 load imb.: force 19.7% Step Time Lambda 1008500 20170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21068e+03 1.22251e+04 3.57655e+01 6.30238e+01 -9.10516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50011e+04 -1.52624e+04 -1.25781e+05 3.11368e+04 -9.46438e+04 Temperature Pressure (bar) Constr. rmsd 2.97838e+02 -2.65774e+01 1.97599e-04 DD step 1008999 load imb.: force 19.4% Step Time Lambda 1009000 20180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11546e+03 1.23286e+04 4.55617e+01 6.23383e+01 -9.08438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53665e+04 -1.53375e+04 -1.25996e+05 3.17268e+04 -9.42690e+04 Temperature Pressure (bar) Constr. rmsd 3.03482e+02 3.87391e+01 1.97008e-04 DD step 1009499 load imb.: force 20.5% Step Time Lambda 1009500 20190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32470e+03 1.21391e+04 2.88853e+01 6.01765e+01 -9.11627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46746e+04 -1.53464e+04 -1.25631e+05 3.17667e+04 -9.38641e+04 Temperature Pressure (bar) Constr. rmsd 3.03864e+02 5.19630e+01 2.07346e-04 DD step 1009999 load imb.: force 21.8% Step Time Lambda 1010000 20200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92536e+03 1.20314e+04 3.12832e+01 4.80483e+01 -9.09645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43470e+04 -1.50908e+04 -1.25366e+05 3.10436e+04 -9.43226e+04 Temperature Pressure (bar) Constr. rmsd 2.96947e+02 3.82837e+01 1.91901e-04 DD step 1010499 load imb.: force 23.6% Step Time Lambda 1010500 20210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11558e+03 1.21794e+04 2.41158e+01 7.81623e+01 -9.11939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42935e+04 -1.52697e+04 -1.25360e+05 3.15541e+04 -9.38058e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 7.83591e-01 1.87002e-04 DD step 1010999 load imb.: force 22.8% Step Time Lambda 1011000 20220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06403e+03 1.23318e+04 3.83240e+01 5.67797e+01 -9.12708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45531e+04 -1.50778e+04 -1.25411e+05 3.18919e+04 -9.35189e+04 Temperature Pressure (bar) Constr. rmsd 3.05061e+02 6.35935e+01 1.95062e-04 DD step 1011499 load imb.: force 18.5% Step Time Lambda 1011500 20230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11295e+03 1.23436e+04 4.90331e+01 8.29126e+01 -9.10990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46954e+04 -1.52022e+04 -1.25408e+05 3.11546e+04 -9.42533e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 -6.40038e+01 1.97302e-04 DD step 1011999 load imb.: force 21.1% Step Time Lambda 1012000 20240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80995e+03 1.24824e+04 3.68491e+01 7.19919e+01 -9.05347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51720e+04 -1.52098e+04 -1.25515e+05 3.15004e+04 -9.40149e+04 Temperature Pressure (bar) Constr. rmsd 3.01317e+02 -2.10622e+01 2.03923e-04 DD step 1012499 load imb.: force 19.1% Step Time Lambda 1012500 20250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89071e+03 1.23289e+04 3.38886e+01 7.09158e+01 -9.14104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57868e+04 -1.52935e+04 -1.27166e+05 3.13273e+04 -9.58390e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 -2.57732e+01 2.01049e-04 DD step 1012999 load imb.: force 18.7% Step Time Lambda 1013000 20260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03454e+03 1.24072e+04 2.50033e+01 5.65832e+01 -9.16740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48496e+04 -1.51778e+04 -1.26178e+05 3.14218e+04 -9.47564e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 -1.82565e+00 1.98169e-04 DD step 1013499 load imb.: force 28.9% Step Time Lambda 1013500 20270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01716e+03 1.21839e+04 3.92241e+01 8.08965e+01 -9.09424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50150e+04 -1.52166e+04 -1.25853e+05 3.16368e+04 -9.42160e+04 Temperature Pressure (bar) Constr. rmsd 3.02622e+02 -5.25980e+01 1.98745e-04 DD step 1013999 load imb.: force 19.0% Step Time Lambda 1014000 20280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06394e+03 1.24068e+04 3.26578e+01 6.55031e+01 -9.12816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51000e+04 -1.52619e+04 -1.26075e+05 3.14577e+04 -9.46169e+04 Temperature Pressure (bar) Constr. rmsd 3.00908e+02 -2.41235e+01 2.04697e-04 DD step 1014499 load imb.: force 19.9% Step Time Lambda 1014500 20290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02337e+03 1.23587e+04 3.95624e+01 8.30200e+01 -9.07525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50406e+04 -1.52870e+04 -1.25576e+05 3.13277e+04 -9.42478e+04 Temperature Pressure (bar) Constr. rmsd 2.99665e+02 -2.97787e+01 2.00469e-04 DD step 1014999 load imb.: force 23.2% Step Time Lambda 1015000 20300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99149e+03 1.22561e+04 3.36714e+01 4.26240e+01 -9.04689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48771e+04 -1.53043e+04 -1.25326e+05 3.10779e+04 -9.42484e+04 Temperature Pressure (bar) Constr. rmsd 2.97276e+02 -2.89201e+01 1.85771e-04 DD step 1015499 load imb.: force 19.8% Step Time Lambda 1015500 20310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15354e+03 1.23083e+04 2.89680e+01 5.99928e+01 -9.06344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49503e+04 -1.53448e+04 -1.25379e+05 3.13920e+04 -9.39866e+04 Temperature Pressure (bar) Constr. rmsd 3.00280e+02 -1.19564e+00 1.93006e-04 DD step 1015999 load imb.: force 18.5% Step Time Lambda 1016000 20320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95202e+03 1.22957e+04 2.96780e+01 5.37219e+01 -9.11152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50384e+04 -1.52778e+04 -1.26100e+05 3.15809e+04 -9.45194e+04 Temperature Pressure (bar) Constr. rmsd 3.02087e+02 7.54848e+01 2.09817e-04 DD step 1016499 load imb.: force 20.9% Step Time Lambda 1016500 20330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93483e+03 1.22459e+04 3.92520e+01 7.09469e+01 -9.10323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43811e+04 -1.52526e+04 -1.25375e+05 3.16591e+04 -9.37161e+04 Temperature Pressure (bar) Constr. rmsd 3.02834e+02 -7.13751e+00 2.00400e-04 DD step 1016999 load imb.: force 19.6% Step Time Lambda 1017000 20340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15393e+03 1.22891e+04 3.41867e+01 6.54563e+01 -9.07046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56092e+04 -1.52375e+04 -1.26009e+05 3.11000e+04 -9.49087e+04 Temperature Pressure (bar) Constr. rmsd 2.97487e+02 9.04396e+01 2.04856e-04 DD step 1017499 load imb.: force 18.2% Step Time Lambda 1017500 20350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93763e+03 1.22116e+04 1.71455e+01 5.65994e+01 -9.10109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51400e+04 -1.52154e+04 -1.26143e+05 3.15121e+04 -9.46311e+04 Temperature Pressure (bar) Constr. rmsd 3.01429e+02 -4.52605e+01 1.92608e-04 DD step 1017999 load imb.: force 20.1% Step Time Lambda 1018000 20360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90095e+03 1.24559e+04 3.32643e+01 5.57970e+01 -9.09860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48508e+04 -1.54462e+04 -1.25837e+05 3.12323e+04 -9.46048e+04 Temperature Pressure (bar) Constr. rmsd 2.98752e+02 -1.01775e+02 1.94298e-04 DD step 1018499 load imb.: force 23.4% Step Time Lambda 1018500 20370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06661e+03 1.22693e+04 3.33552e+01 6.48436e+01 -9.08981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49561e+04 -1.53389e+04 -1.25759e+05 3.10951e+04 -9.46639e+04 Temperature Pressure (bar) Constr. rmsd 2.97440e+02 -5.53133e+01 1.85591e-04 DD step 1018999 load imb.: force 22.0% Step Time Lambda 1019000 20380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03340e+03 1.21142e+04 3.78205e+01 5.32215e+01 -9.13079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43399e+04 -1.52268e+04 -1.25636e+05 3.15002e+04 -9.41359e+04 Temperature Pressure (bar) Constr. rmsd 3.01315e+02 1.96171e+01 1.94475e-04 DD step 1019499 load imb.: force 16.9% Step Time Lambda 1019500 20390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18244e+03 1.20079e+04 4.19569e+01 6.45053e+01 -9.11104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40164e+04 -1.51953e+04 -1.25025e+05 3.17697e+04 -9.32556e+04 Temperature Pressure (bar) Constr. rmsd 3.03893e+02 5.61295e+00 1.92666e-04 DD step 1019999 load imb.: force 19.1% Step Time Lambda 1020000 20400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29998e+03 1.22357e+04 2.82724e+01 5.78810e+01 -9.12778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42639e+04 -1.52813e+04 -1.25201e+05 3.14293e+04 -9.37718e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 -8.34208e+01 1.95193e-04 DD step 1020499 load imb.: force 21.6% Step Time Lambda 1020500 20410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16426e+03 1.25192e+04 2.47330e+01 6.63602e+01 -9.03146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51743e+04 -1.53968e+04 -1.25111e+05 3.14390e+04 -9.36721e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 -3.03618e+01 2.02693e-04 DD step 1020999 load imb.: force 23.9% Step Time Lambda 1021000 20420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86486e+03 1.22999e+04 3.64899e+01 6.21147e+01 -9.09717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52710e+04 -1.50922e+04 -1.26071e+05 3.14477e+04 -9.46238e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 -3.20498e+01 1.95985e-04 DD step 1021499 load imb.: force 19.7% Step Time Lambda 1021500 20430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91658e+03 1.22755e+04 2.45023e+01 7.92545e+01 -9.11270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48648e+04 -1.52721e+04 -1.25968e+05 3.17180e+04 -9.42500e+04 Temperature Pressure (bar) Constr. rmsd 3.03398e+02 6.53786e+00 1.90480e-04 DD step 1021999 load imb.: force 20.7% Step Time Lambda 1022000 20440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06413e+03 1.21493e+04 3.02615e+01 5.81613e+01 -9.09408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47740e+04 -1.52736e+04 -1.25687e+05 3.12946e+04 -9.43921e+04 Temperature Pressure (bar) Constr. rmsd 2.99348e+02 -5.36262e+01 2.00769e-04 DD step 1022499 load imb.: force 18.7% Step Time Lambda 1022500 20450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85454e+03 1.21477e+04 3.16673e+01 6.57673e+01 -9.08563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47038e+04 -1.52076e+04 -1.25668e+05 3.17019e+04 -9.39661e+04 Temperature Pressure (bar) Constr. rmsd 3.03244e+02 -1.86158e+01 2.06992e-04 DD step 1022999 load imb.: force 21.2% Step Time Lambda 1023000 20460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97179e+03 1.24689e+04 3.61254e+01 6.15595e+01 -9.09836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47443e+04 -1.53046e+04 -1.25494e+05 3.14493e+04 -9.40449e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 -4.97206e+01 1.89688e-04 DD step 1023499 load imb.: force 18.9% Step Time Lambda 1023500 20470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01003e+03 1.22577e+04 2.46508e+01 8.26892e+01 -9.11144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45471e+04 -1.52505e+04 -1.25537e+05 3.13488e+04 -9.41883e+04 Temperature Pressure (bar) Constr. rmsd 2.99866e+02 -4.43423e+01 1.90120e-04 DD step 1023999 load imb.: force 18.6% Step Time Lambda 1024000 20480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02237e+03 1.23377e+04 2.54563e+01 7.06271e+01 -9.07715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45059e+04 -1.51036e+04 -1.24925e+05 3.15859e+04 -9.33390e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 1.91399e+01 1.94570e-04 DD step 1024499 load imb.: force 18.1% Step Time Lambda 1024500 20490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13082e+03 1.25215e+04 2.92165e+01 6.08406e+01 -9.12549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57205e+04 -1.54679e+04 -1.26701e+05 3.13241e+04 -9.53768e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 2.14546e+01 2.03111e-04 DD step 1024999 load imb.: force 21.1% Step Time Lambda 1025000 20500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13350e+03 1.21691e+04 3.68527e+01 4.46573e+01 -9.06358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47058e+04 -1.52206e+04 -1.25178e+05 3.09807e+04 -9.41973e+04 Temperature Pressure (bar) Constr. rmsd 2.96346e+02 2.45544e+01 1.84672e-04 DD step 1025499 load imb.: force 19.3% Step Time Lambda 1025500 20510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01964e+03 1.22448e+04 3.09805e+01 6.88269e+01 -9.09666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51762e+04 -1.54134e+04 -1.26192e+05 3.14988e+04 -9.46931e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 7.33383e+01 1.98452e-04 DD step 1025999 load imb.: force 20.1% Step Time Lambda 1026000 20520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06116e+03 1.22057e+04 5.12287e+01 5.76533e+01 -9.11969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50569e+04 -1.52418e+04 -1.26120e+05 3.05509e+04 -9.55689e+04 Temperature Pressure (bar) Constr. rmsd 2.92234e+02 3.14831e+01 1.88980e-04 DD step 1026499 load imb.: force 20.0% Step Time Lambda 1026500 20530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06243e+03 1.22898e+04 4.38334e+01 6.91481e+01 -9.13187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47094e+04 -1.52961e+04 -1.25859e+05 3.16431e+04 -9.42159e+04 Temperature Pressure (bar) Constr. rmsd 3.02682e+02 -8.21278e+01 2.06750e-04 DD step 1026999 load imb.: force 21.0% Step Time Lambda 1027000 20540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83161e+03 1.23432e+04 3.15887e+01 6.33497e+01 -9.08497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46493e+04 -1.51415e+04 -1.25371e+05 3.13685e+04 -9.40022e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 -2.40056e+00 1.86491e-04 DD step 1027499 load imb.: force 20.9% Step Time Lambda 1027500 20550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18053e+03 1.22854e+04 5.04940e+01 4.41188e+01 -9.09545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50644e+04 -1.53494e+04 -1.25808e+05 3.08945e+04 -9.49133e+04 Temperature Pressure (bar) Constr. rmsd 2.95521e+02 4.39760e+00 1.91395e-04 DD step 1027999 load imb.: force 22.5% Step Time Lambda 1028000 20560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02959e+03 1.21773e+04 2.03706e+01 7.08121e+01 -9.04212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49569e+04 -1.52233e+04 -1.25303e+05 3.18487e+04 -9.34545e+04 Temperature Pressure (bar) Constr. rmsd 3.04648e+02 1.29908e+02 1.99057e-04 DD step 1028499 load imb.: force 26.3% Step Time Lambda 1028500 20570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13071e+03 1.21964e+04 2.66293e+01 5.61560e+01 -9.10341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45168e+04 -1.52539e+04 -1.25395e+05 3.14012e+04 -9.39936e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 -1.23557e+01 1.83722e-04 DD step 1028999 load imb.: force 20.8% Step Time Lambda 1029000 20580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09302e+03 1.23489e+04 3.44505e+01 7.16596e+01 -9.09540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48918e+04 -1.53177e+04 -1.25615e+05 3.13534e+04 -9.42621e+04 Temperature Pressure (bar) Constr. rmsd 2.99911e+02 -5.86322e+01 1.98418e-04 DD step 1029499 load imb.: force 22.4% Step Time Lambda 1029500 20590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89011e+03 1.23284e+04 2.84779e+01 4.33792e+01 -9.13653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53421e+04 -1.53178e+04 -1.26735e+05 3.13468e+04 -9.53880e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 1.57746e+01 1.90223e-04 DD step 1029999 load imb.: force 17.4% Step Time Lambda 1030000 20600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22330e+03 1.22336e+04 3.12936e+01 7.68155e+01 -9.16449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42257e+04 -1.53003e+04 -1.25606e+05 3.12209e+04 -9.43850e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 -2.37538e+01 1.95284e-04 DD step 1030499 load imb.: force 18.1% Step Time Lambda 1030500 20610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22176e+03 1.22657e+04 3.09909e+01 3.93608e+01 -9.07680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49177e+04 -1.51709e+04 -1.25299e+05 3.16903e+04 -9.36085e+04 Temperature Pressure (bar) Constr. rmsd 3.03133e+02 4.36838e+01 2.06522e-04 DD step 1030999 load imb.: force 17.2% Step Time Lambda 1031000 20620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01144e+03 1.21453e+04 3.13359e+01 4.92446e+01 -9.09440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41859e+04 -1.50964e+04 -1.24989e+05 3.10888e+04 -9.39002e+04 Temperature Pressure (bar) Constr. rmsd 2.97380e+02 -1.69765e+01 1.90263e-04 DD step 1031499 load imb.: force 18.4% Step Time Lambda 1031500 20630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07419e+03 1.22257e+04 2.77589e+01 4.22227e+01 -9.13511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40787e+04 -1.51224e+04 -1.25182e+05 3.15686e+04 -9.36137e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 4.65555e+01 1.98843e-04 DD step 1031999 load imb.: force 17.8% Step Time Lambda 1032000 20640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09278e+03 1.22303e+04 3.15008e+01 6.31597e+01 -9.06662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47303e+04 -1.51858e+04 -1.25165e+05 3.12887e+04 -9.38759e+04 Temperature Pressure (bar) Constr. rmsd 2.99292e+02 4.99846e+01 1.96648e-04 DD step 1032499 load imb.: force 17.7% Step Time Lambda 1032500 20650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06506e+03 1.20819e+04 3.44815e+01 4.63451e+01 -9.11368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42159e+04 -1.51627e+04 -1.25288e+05 3.15536e+04 -9.37340e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 5.72471e+01 1.99084e-04 DD step 1032999 load imb.: force 24.7% Step Time Lambda 1033000 20660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99013e+03 1.23323e+04 4.28251e+01 4.87445e+01 -9.13522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48088e+04 -1.52771e+04 -1.26024e+05 3.17824e+04 -9.42417e+04 Temperature Pressure (bar) Constr. rmsd 3.04014e+02 7.63500e+01 2.04150e-04 DD step 1033499 load imb.: force 20.9% Step Time Lambda 1033500 20670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98196e+03 1.21964e+04 1.87546e+01 5.00994e+01 -9.02126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48404e+04 -1.52251e+04 -1.25031e+05 3.14691e+04 -9.35618e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 -1.17810e+01 1.92228e-04 DD step 1033999 load imb.: force 19.9% Step Time Lambda 1034000 20680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11769e+03 1.23475e+04 2.19141e+01 5.48604e+01 -9.10752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47848e+04 -1.53738e+04 -1.25692e+05 3.11249e+04 -9.45671e+04 Temperature Pressure (bar) Constr. rmsd 2.97725e+02 -1.00499e+02 1.98818e-04 DD step 1034499 load imb.: force 19.0% Step Time Lambda 1034500 20690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96322e+03 1.21895e+04 2.88065e+01 7.21615e+01 -9.13108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47821e+04 -1.52741e+04 -1.26113e+05 3.12522e+04 -9.48610e+04 Temperature Pressure (bar) Constr. rmsd 2.98943e+02 -4.64778e+01 1.84553e-04 DD step 1034999 load imb.: force 23.2% Step Time Lambda 1035000 20700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03479e+03 1.24465e+04 2.55925e+01 6.05136e+01 -9.12067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55095e+04 -1.53902e+04 -1.26539e+05 3.11957e+04 -9.53433e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 -1.36257e+02 1.94355e-04 DD step 1035499 load imb.: force 21.7% Step Time Lambda 1035500 20710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16003e+03 1.22163e+04 3.32563e+01 5.70418e+01 -9.06922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50373e+04 -1.52994e+04 -1.25562e+05 3.14349e+04 -9.41274e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 5.60783e+01 1.94067e-04 DD step 1035999 load imb.: force 22.5% Step Time Lambda 1036000 20720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06583e+03 1.22707e+04 2.29462e+01 6.37331e+01 -9.11927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48278e+04 -1.53578e+04 -1.25955e+05 3.11659e+04 -9.47892e+04 Temperature Pressure (bar) Constr. rmsd 2.98117e+02 7.09780e+01 1.99028e-04 DD step 1036499 load imb.: force 17.1% Step Time Lambda 1036500 20730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98514e+03 1.21538e+04 3.33930e+01 6.66442e+01 -9.09520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43360e+04 -1.51426e+04 -1.25192e+05 3.09954e+04 -9.41962e+04 Temperature Pressure (bar) Constr. rmsd 2.96486e+02 -1.81188e+01 1.90625e-04 DD step 1036999 load imb.: force 17.9% Step Time Lambda 1037000 20740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98378e+03 1.22314e+04 2.09406e+01 6.23807e+01 -9.16320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40693e+04 -1.51949e+04 -1.25598e+05 3.16118e+04 -9.39858e+04 Temperature Pressure (bar) Constr. rmsd 3.02382e+02 1.75280e+01 2.00469e-04 DD step 1037499 load imb.: force 20.6% Step Time Lambda 1037500 20750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89362e+03 1.18988e+04 2.95435e+01 5.26871e+01 -9.10844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42363e+04 -1.50377e+04 -1.25484e+05 3.14236e+04 -9.40601e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 -6.30191e+01 1.94140e-04 DD step 1037999 load imb.: force 19.9% Step Time Lambda 1038000 20760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97881e+03 1.21899e+04 4.48017e+01 7.74944e+01 -9.10786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50302e+04 -1.51955e+04 -1.26013e+05 3.14320e+04 -9.45813e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 -1.78782e+01 1.95579e-04 DD step 1038499 load imb.: force 20.9% Step Time Lambda 1038500 20770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17111e+03 1.23560e+04 3.62822e+01 7.06775e+01 -9.09729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50858e+04 -1.53416e+04 -1.25766e+05 3.14147e+04 -9.43515e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 5.28070e+01 1.99948e-04 DD step 1038999 load imb.: force 19.3% Step Time Lambda 1039000 20780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08260e+03 1.22836e+04 3.69995e+01 7.82580e+01 -9.07035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49447e+04 -1.52534e+04 -1.25420e+05 3.12273e+04 -9.41929e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 3.69880e+01 2.03994e-04 DD step 1039499 load imb.: force 19.1% Step Time Lambda 1039500 20790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18712e+03 1.21181e+04 2.62454e+01 5.16503e+01 -9.10305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52236e+04 -1.53012e+04 -1.26172e+05 3.11601e+04 -9.50120e+04 Temperature Pressure (bar) Constr. rmsd 2.98062e+02 4.84756e+01 2.11194e-04 DD step 1039999 load imb.: force 23.0% Step Time Lambda 1040000 20800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10469e+03 1.21677e+04 3.39672e+01 7.45888e+01 -9.09512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52324e+04 -1.53039e+04 -1.26107e+05 3.13981e+04 -9.47084e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 1.61162e+01 1.93653e-04 DD step 1040499 load imb.: force 17.7% Step Time Lambda 1040500 20810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17288e+03 1.23318e+04 2.58391e+01 5.42955e+01 -9.09668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49559e+04 -1.54367e+04 -1.25775e+05 3.16296e+04 -9.41450e+04 Temperature Pressure (bar) Constr. rmsd 3.02553e+02 7.43347e+01 1.97979e-04 DD step 1040999 load imb.: force 19.6% Step Time Lambda 1041000 20820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18680e+03 1.22764e+04 2.94252e+01 7.43143e+01 -9.06776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51784e+04 -1.53705e+04 -1.25660e+05 3.14183e+04 -9.42412e+04 Temperature Pressure (bar) Constr. rmsd 3.00532e+02 -1.91133e+00 2.03552e-04 DD step 1041499 load imb.: force 26.2% Step Time Lambda 1041500 20830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94821e+03 1.24074e+04 2.36764e+01 6.75934e+01 -9.10761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51106e+04 -1.54359e+04 -1.26176e+05 3.15442e+04 -9.46316e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 -5.28063e+00 1.96982e-04 DD step 1041999 load imb.: force 18.5% Step Time Lambda 1042000 20840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88436e+03 1.23621e+04 3.59007e+01 5.34166e+01 -9.08321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56284e+04 -1.53287e+04 -1.26453e+05 3.18538e+04 -9.45996e+04 Temperature Pressure (bar) Constr. rmsd 3.04697e+02 -7.74629e+00 2.01881e-04 DD step 1042499 load imb.: force 17.7% Step Time Lambda 1042500 20850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17726e+03 1.21202e+04 4.77437e+01 5.88559e+01 -9.14701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43783e+04 -1.50829e+04 -1.25527e+05 3.14941e+04 -9.40331e+04 Temperature Pressure (bar) Constr. rmsd 3.01257e+02 -3.49392e+01 2.00953e-04 DD step 1042999 load imb.: force 20.4% Step Time Lambda 1043000 20860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03279e+03 1.23346e+04 1.79265e+01 6.92747e+01 -9.13338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45696e+04 -1.53274e+04 -1.25776e+05 3.13766e+04 -9.43995e+04 Temperature Pressure (bar) Constr. rmsd 3.00133e+02 -8.88921e+01 2.04293e-04 DD step 1043499 load imb.: force 18.7% Step Time Lambda 1043500 20870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08449e+03 1.24272e+04 3.21129e+01 4.63453e+01 -9.12176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50470e+04 -1.53823e+04 -1.26057e+05 3.15074e+04 -9.45493e+04 Temperature Pressure (bar) Constr. rmsd 3.01383e+02 2.03575e+01 2.03430e-04 DD step 1043999 load imb.: force 19.5% Step Time Lambda 1044000 20880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11863e+03 1.23154e+04 3.39090e+01 6.18871e+01 -9.11874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46390e+04 -1.52852e+04 -1.25582e+05 3.12658e+04 -9.43160e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 -3.56492e+01 1.89003e-04 DD step 1044499 load imb.: force 19.6% Step Time Lambda 1044500 20890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15128e+03 1.25396e+04 3.14754e+01 5.32706e+01 -9.13666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52133e+04 -1.54245e+04 -1.26229e+05 3.09163e+04 -9.53125e+04 Temperature Pressure (bar) Constr. rmsd 2.95729e+02 -5.19151e+01 1.88104e-04 DD step 1044999 load imb.: force 22.8% Step Time Lambda 1045000 20900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16676e+03 1.23626e+04 2.02679e+01 7.56649e+01 -9.14565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53696e+04 -1.54515e+04 -1.26652e+05 3.13466e+04 -9.53057e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 -3.96946e+01 2.01214e-04 DD step 1045499 load imb.: force 23.6% Step Time Lambda 1045500 20910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06756e+03 1.21396e+04 2.78636e+01 7.00884e+01 -9.04692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47166e+04 -1.53138e+04 -1.25195e+05 3.15368e+04 -9.36577e+04 Temperature Pressure (bar) Constr. rmsd 3.01665e+02 -4.05175e-01 1.94020e-04 DD step 1045999 load imb.: force 19.7% Step Time Lambda 1046000 20920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94607e+03 1.24744e+04 2.73748e+01 3.65144e+01 -9.14962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53975e+04 -1.54148e+04 -1.26824e+05 3.14469e+04 -9.53772e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 3.58248e+01 1.98236e-04 DD step 1046499 load imb.: force 20.2% Step Time Lambda 1046500 20930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00408e+03 1.22487e+04 3.74393e+01 7.35539e+01 -9.10820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49707e+04 -1.51705e+04 -1.25859e+05 3.14121e+04 -9.44474e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 -1.48126e+01 1.95010e-04 DD step 1046999 load imb.: force 21.2% Step Time Lambda 1047000 20940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94084e+03 1.22128e+04 3.57651e+01 8.37260e+01 -9.11096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43904e+04 -1.51079e+04 -1.25335e+05 3.19001e+04 -9.34347e+04 Temperature Pressure (bar) Constr. rmsd 3.05140e+02 3.00151e+01 1.96733e-04 DD step 1047499 load imb.: force 19.6% Step Time Lambda 1047500 20950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94156e+03 1.23577e+04 3.93198e+01 6.19551e+01 -9.09897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46310e+04 -1.52780e+04 -1.25498e+05 3.08921e+04 -9.46061e+04 Temperature Pressure (bar) Constr. rmsd 2.95498e+02 -2.71639e+01 1.90417e-04 DD step 1047999 load imb.: force 17.4% Step Time Lambda 1048000 20960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91658e+03 1.23443e+04 2.92017e+01 6.79048e+01 -9.14127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47026e+04 -1.50891e+04 -1.25846e+05 3.15512e+04 -9.42953e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 -6.85337e+00 2.00897e-04 DD step 1048499 load imb.: force 22.0% Step Time Lambda 1048500 20970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11658e+03 1.23274e+04 3.55065e+01 8.67996e+01 -9.12728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47468e+04 -1.53428e+04 -1.25796e+05 3.15395e+04 -9.42566e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 8.25038e+00 2.06317e-04 DD step 1048999 load imb.: force 22.9% Step Time Lambda 1049000 20980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06437e+03 1.22993e+04 2.38668e+01 6.89752e+01 -9.07007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57547e+04 -1.52187e+04 -1.26218e+05 3.10602e+04 -9.51575e+04 Temperature Pressure (bar) Constr. rmsd 2.97106e+02 9.45874e+01 2.02676e-04 DD step 1049499 load imb.: force 20.5% Step Time Lambda 1049500 20990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22047e+03 1.21333e+04 4.14678e+01 6.94849e+01 -9.11188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47000e+04 -1.50783e+04 -1.25432e+05 3.09856e+04 -9.44467e+04 Temperature Pressure (bar) Constr. rmsd 2.96392e+02 -1.34525e+01 1.90864e-04 DD step 1049999 load imb.: force 22.5% Step Time Lambda 1050000 21000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96598e+03 1.21035e+04 2.13711e+01 7.61307e+01 -9.06651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48358e+04 -1.51623e+04 -1.25496e+05 3.07014e+04 -9.47948e+04 Temperature Pressure (bar) Constr. rmsd 2.93674e+02 -5.36796e+01 1.88480e-04 DD step 1050499 load imb.: force 18.4% Step Time Lambda 1050500 21010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08354e+03 1.24113e+04 2.79561e+01 6.10437e+01 -9.07883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53031e+04 -1.53875e+04 -1.25895e+05 3.14757e+04 -9.44194e+04 Temperature Pressure (bar) Constr. rmsd 3.01081e+02 -3.95109e+01 2.12445e-04 DD step 1050999 load imb.: force 22.7% Step Time Lambda 1051000 21020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92258e+03 1.21010e+04 1.64834e+01 5.93874e+01 -9.05394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46423e+04 -1.50782e+04 -1.25160e+05 3.16369e+04 -9.35236e+04 Temperature Pressure (bar) Constr. rmsd 3.02622e+02 -4.50529e+01 1.87792e-04 DD step 1051499 load imb.: force 19.8% Step Time Lambda 1051500 21030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17791e+03 1.21817e+04 5.36183e+01 5.51317e+01 -9.14191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44467e+04 -1.51069e+04 -1.25504e+05 3.14627e+04 -9.40416e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 9.51156e+01 2.09524e-04 DD step 1051999 load imb.: force 18.0% Step Time Lambda 1052000 21040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96533e+03 1.22241e+04 2.16448e+01 7.06666e+01 -9.08497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49601e+04 -1.52256e+04 -1.25754e+05 3.08582e+04 -9.48955e+04 Temperature Pressure (bar) Constr. rmsd 2.95174e+02 8.48947e+01 2.06629e-04 DD step 1052499 load imb.: force 21.9% Step Time Lambda 1052500 21050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01979e+03 1.23439e+04 3.04341e+01 7.53440e+01 -9.08547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50705e+04 -1.51826e+04 -1.25638e+05 3.11772e+04 -9.44612e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 -4.96116e+01 2.02598e-04 DD step 1052999 load imb.: force 19.1% Step Time Lambda 1053000 21060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09481e+03 1.20368e+04 4.01275e+01 6.91510e+01 -9.09740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50681e+04 -1.52278e+04 -1.26029e+05 3.14362e+04 -9.45929e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 -5.55256e+01 1.97561e-04 DD step 1053499 load imb.: force 23.7% Step Time Lambda 1053500 21070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19000e+03 1.22355e+04 3.19641e+01 7.20403e+01 -9.10831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48329e+04 -1.52770e+04 -1.25664e+05 3.11747e+04 -9.44889e+04 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 3.74533e+00 1.99994e-04 DD step 1053999 load imb.: force 17.3% Step Time Lambda 1054000 21080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05079e+03 1.20326e+04 2.78382e+01 5.29616e+01 -9.03322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48519e+04 -1.52661e+04 -1.25286e+05 3.18810e+04 -9.34051e+04 Temperature Pressure (bar) Constr. rmsd 3.04957e+02 4.47568e+01 1.91790e-04 DD step 1054499 load imb.: force 21.9% Step Time Lambda 1054500 21090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18375e+03 1.24681e+04 1.46647e+01 6.10216e+01 -9.13839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56177e+04 -1.54227e+04 -1.26697e+05 3.12895e+04 -9.54073e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 -1.24312e+01 1.93068e-04 DD step 1054999 load imb.: force 19.6% Step Time Lambda 1055000 21100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12257e+03 1.22801e+04 2.04532e+01 5.87383e+01 -9.14944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52261e+04 -1.52526e+04 -1.26491e+05 3.12457e+04 -9.52455e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 4.80371e+01 1.96537e-04 DD step 1055499 load imb.: force 21.3% Step Time Lambda 1055500 21110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98140e+03 1.21385e+04 3.07967e+01 5.37702e+01 -9.15715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44124e+04 -1.52012e+04 -1.25981e+05 3.09420e+04 -9.50387e+04 Temperature Pressure (bar) Constr. rmsd 2.95975e+02 -6.15660e+01 1.96059e-04 DD step 1055999 load imb.: force 22.9% Step Time Lambda 1056000 21120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17238e+03 1.22585e+04 4.32032e+01 4.80094e+01 -9.12110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49908e+04 -1.52945e+04 -1.25974e+05 3.14587e+04 -9.45156e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 9.32936e+01 2.10104e-04 DD step 1056499 load imb.: force 20.4% Step Time Lambda 1056500 21130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87752e+03 1.22049e+04 2.65097e+01 5.96361e+01 -9.13372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44432e+04 -1.51369e+04 -1.25749e+05 3.09556e+04 -9.47932e+04 Temperature Pressure (bar) Constr. rmsd 2.96105e+02 5.42482e+01 1.90833e-04 DD step 1056999 load imb.: force 22.8% Step Time Lambda 1057000 21140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05470e+03 1.23442e+04 3.38696e+01 4.88073e+01 -9.10757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47162e+04 -1.54431e+04 -1.25753e+05 3.20700e+04 -9.36835e+04 Temperature Pressure (bar) Constr. rmsd 3.06765e+02 -2.34143e+01 2.04402e-04 DD step 1057499 load imb.: force 23.0% Step Time Lambda 1057500 21150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94557e+03 1.22496e+04 3.83779e+01 6.65605e+01 -9.07372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44492e+04 -1.52633e+04 -1.25150e+05 3.11848e+04 -9.39648e+04 Temperature Pressure (bar) Constr. rmsd 2.98298e+02 -4.40192e+01 2.00545e-04 DD step 1057999 load imb.: force 22.4% Step Time Lambda 1058000 21160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16341e+03 1.23123e+04 2.54072e+01 6.15114e+01 -9.09389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45934e+04 -1.53917e+04 -1.25361e+05 3.08394e+04 -9.45219e+04 Temperature Pressure (bar) Constr. rmsd 2.94994e+02 7.07034e+00 1.96322e-04 DD step 1058499 load imb.: force 15.8% Step Time Lambda 1058500 21170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03066e+03 1.22683e+04 3.10713e+01 4.56650e+01 -9.11761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48821e+04 -1.52995e+04 -1.25982e+05 3.15666e+04 -9.44152e+04 Temperature Pressure (bar) Constr. rmsd 3.01950e+02 -7.68891e+01 2.02526e-04 DD step 1058999 load imb.: force 17.5% Step Time Lambda 1059000 21180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17765e+03 1.22201e+04 3.28506e+01 3.42719e+01 -9.08277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47885e+04 -1.51935e+04 -1.25345e+05 3.13815e+04 -9.39633e+04 Temperature Pressure (bar) Constr. rmsd 3.00180e+02 -8.14599e+01 1.91811e-04 DD step 1059499 load imb.: force 19.8% Step Time Lambda 1059500 21190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03783e+03 1.21129e+04 3.96043e+01 5.95455e+01 -9.03819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44746e+04 -1.50645e+04 -1.24671e+05 3.12739e+04 -9.33973e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 -2.41795e+01 1.96504e-04 DD step 1059999 load imb.: force 18.1% Step Time Lambda 1060000 21200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19477e+03 1.22940e+04 6.87477e+01 6.60844e+01 -9.09243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50676e+04 -1.53913e+04 -1.25760e+05 3.13359e+04 -9.44238e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 -6.06670e+01 1.97547e-04 DD step 1060499 load imb.: force 18.8% Step Time Lambda 1060500 21210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89098e+03 1.19606e+04 3.98045e+01 4.46680e+01 -9.08623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40112e+04 -1.51134e+04 -1.25051e+05 3.06997e+04 -9.43512e+04 Temperature Pressure (bar) Constr. rmsd 2.93657e+02 -1.79716e+01 1.89078e-04 DD step 1060999 load imb.: force 19.3% Step Time Lambda 1061000 21220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01035e+03 1.21662e+04 3.57028e+01 5.05556e+01 -9.08294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49434e+04 -1.51926e+04 -1.25703e+05 3.14394e+04 -9.42632e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 -7.68342e+01 1.90895e-04 DD step 1061499 load imb.: force 20.0% Step Time Lambda 1061500 21230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18768e+03 1.23748e+04 3.07480e+01 6.85033e+01 -9.16449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50115e+04 -1.53542e+04 -1.26349e+05 3.09158e+04 -9.54331e+04 Temperature Pressure (bar) Constr. rmsd 2.95724e+02 1.11605e+01 2.05566e-04 DD step 1061999 load imb.: force 20.7% Step Time Lambda 1062000 21240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21813e+03 1.22081e+04 3.87617e+01 6.25104e+01 -9.16100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45036e+04 -1.52389e+04 -1.25825e+05 3.14073e+04 -9.44177e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 -5.19143e+01 2.17914e-04 DD step 1062499 load imb.: force 19.0% Step Time Lambda 1062500 21250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18731e+03 1.23574e+04 3.34139e+01 6.77166e+01 -9.15226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54821e+04 -1.54262e+04 -1.26785e+05 3.13882e+04 -9.53967e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 -8.54613e+01 2.07218e-04 DD step 1062999 load imb.: force 19.3% Step Time Lambda 1063000 21260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00847e+03 1.22427e+04 3.70838e+01 7.26953e+01 -9.08087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45079e+04 -1.52018e+04 -1.25157e+05 3.11762e+04 -9.39813e+04 Temperature Pressure (bar) Constr. rmsd 2.98215e+02 -3.15414e+01 1.92146e-04 DD step 1063499 load imb.: force 21.7% Step Time Lambda 1063500 21270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00222e+03 1.22068e+04 5.61644e+01 8.43668e+01 -9.11497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48388e+04 -1.51325e+04 -1.25772e+05 3.11780e+04 -9.45935e+04 Temperature Pressure (bar) Constr. rmsd 2.98233e+02 -5.21998e+00 2.11396e-04 DD step 1063999 load imb.: force 16.9% Step Time Lambda 1064000 21280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05363e+03 1.21460e+04 4.04766e+01 5.55205e+01 -9.12297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45669e+04 -1.52162e+04 -1.25717e+05 3.13612e+04 -9.43560e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 -8.18127e+01 2.02813e-04 DD step 1064499 load imb.: force 20.7% Step Time Lambda 1064500 21290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20638e+03 1.22657e+04 3.18490e+01 4.71357e+01 -9.06906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56604e+04 -1.54670e+04 -1.26267e+05 3.07555e+04 -9.55114e+04 Temperature Pressure (bar) Constr. rmsd 2.94191e+02 9.43843e+01 1.97970e-04 DD step 1064999 load imb.: force 22.1% Step Time Lambda 1065000 21300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09634e+03 1.22846e+04 3.51010e+01 4.55102e+01 -9.10257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52167e+04 -1.53744e+04 -1.26155e+05 3.12874e+04 -9.48678e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 -2.20643e+01 1.98526e-04 DD step 1065499 load imb.: force 19.5% Step Time Lambda 1065500 21310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10588e+03 1.22835e+04 3.86436e+01 6.50961e+01 -9.11250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51084e+04 -1.53730e+04 -1.26113e+05 3.15325e+04 -9.45807e+04 Temperature Pressure (bar) Constr. rmsd 3.01624e+02 -1.83513e+01 2.00751e-04 DD step 1065999 load imb.: force 19.4% Step Time Lambda 1066000 21320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13492e+03 1.21290e+04 1.87507e+01 5.96439e+01 -9.14838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38375e+04 -1.51336e+04 -1.25113e+05 3.15430e+04 -9.35697e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 -2.58037e+01 2.01500e-04 DD step 1066499 load imb.: force 18.2% Step Time Lambda 1066500 21330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04809e+03 1.22555e+04 3.69736e+01 4.27734e+01 -9.09089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43285e+04 -1.52760e+04 -1.25130e+05 3.19632e+04 -9.31668e+04 Temperature Pressure (bar) Constr. rmsd 3.05744e+02 -5.52289e+01 2.12481e-04 DD step 1066999 load imb.: force 16.7% Step Time Lambda 1067000 21340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33758e+03 1.22799e+04 3.76696e+01 7.10543e+01 -9.14268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45483e+04 -1.52584e+04 -1.25507e+05 3.17581e+04 -9.37493e+04 Temperature Pressure (bar) Constr. rmsd 3.03781e+02 -7.98031e+01 2.02344e-04 DD step 1067499 load imb.: force 22.7% Step Time Lambda 1067500 21350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98554e+03 1.22740e+04 4.35654e+01 4.30697e+01 -9.10960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52845e+04 -1.53001e+04 -1.26334e+05 3.12977e+04 -9.50367e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 -5.12462e+01 1.99603e-04 DD step 1067999 load imb.: force 17.3% Step Time Lambda 1068000 21360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08893e+03 1.23477e+04 5.93791e+01 6.83108e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52336e+04 -1.53643e+04 -1.26139e+05 3.11604e+04 -9.49786e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 1.56428e+01 2.05315e-04 DD step 1068499 load imb.: force 19.9% Step Time Lambda 1068500 21370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04293e+03 1.24721e+04 2.43034e+01 5.26598e+01 -9.13156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55009e+04 -1.53976e+04 -1.26622e+05 3.13670e+04 -9.52552e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 3.36185e+01 1.95973e-04 DD step 1068999 load imb.: force 18.8% Step Time Lambda 1069000 21380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01460e+03 1.20144e+04 2.28132e+01 9.21123e+01 -9.08546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38797e+04 -1.51201e+04 -1.24710e+05 3.15309e+04 -9.31795e+04 Temperature Pressure (bar) Constr. rmsd 3.01608e+02 -4.55736e+01 1.87289e-04 DD step 1069499 load imb.: force 17.6% Step Time Lambda 1069500 21390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03878e+03 1.23370e+04 4.59325e+01 8.27284e+01 -9.13199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48290e+04 -1.53027e+04 -1.25947e+05 3.13407e+04 -9.46064e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 5.92104e+01 1.86373e-04 DD step 1069999 load imb.: force 19.8% Step Time Lambda 1070000 21400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12039e+03 1.24089e+04 3.11512e+01 5.59835e+01 -9.12909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56763e+04 -1.54080e+04 -1.26759e+05 3.11709e+04 -9.55878e+04 Temperature Pressure (bar) Constr. rmsd 2.98165e+02 -4.46929e+01 1.84851e-04 DD step 1070499 load imb.: force 22.5% Step Time Lambda 1070500 21410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00343e+03 1.23099e+04 2.30229e+01 6.61164e+01 -9.11109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45658e+04 -1.53038e+04 -1.25578e+05 3.07613e+04 -9.48167e+04 Temperature Pressure (bar) Constr. rmsd 2.94246e+02 -4.09994e+00 1.91222e-04 DD step 1070999 load imb.: force 19.3% Step Time Lambda 1071000 21420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86544e+03 1.22933e+04 3.48697e+01 4.83225e+01 -9.12859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46032e+04 -1.51983e+04 -1.25846e+05 3.15700e+04 -9.42755e+04 Temperature Pressure (bar) Constr. rmsd 3.01982e+02 1.46661e+01 1.93360e-04 DD step 1071499 load imb.: force 20.9% Step Time Lambda 1071500 21430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08503e+03 1.23465e+04 4.33374e+01 6.29234e+01 -9.15539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43496e+04 -1.53013e+04 -1.25667e+05 3.14632e+04 -9.42037e+04 Temperature Pressure (bar) Constr. rmsd 3.00961e+02 -9.37632e+00 1.98119e-04 DD step 1071999 load imb.: force 19.1% Step Time Lambda 1072000 21440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16088e+03 1.24429e+04 2.75463e+01 5.37085e+01 -9.15060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53423e+04 -1.54157e+04 -1.26579e+05 3.18499e+04 -9.47291e+04 Temperature Pressure (bar) Constr. rmsd 3.04660e+02 -2.56828e+01 1.94534e-04 DD step 1072499 load imb.: force 20.7% Step Time Lambda 1072500 21450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08226e+03 1.23854e+04 2.95539e+01 5.47489e+01 -9.10442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58914e+04 -1.53593e+04 -1.26743e+05 3.14152e+04 -9.53279e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 7.74674e+01 1.96390e-04 DD step 1072999 load imb.: force 18.2% Step Time Lambda 1073000 21460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03320e+03 1.23038e+04 3.48219e+01 6.55551e+01 -9.07428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51090e+04 -1.52927e+04 -1.25707e+05 3.16994e+04 -9.40077e+04 Temperature Pressure (bar) Constr. rmsd 3.03220e+02 1.05196e+01 2.02020e-04 DD step 1073499 load imb.: force 22.8% Step Time Lambda 1073500 21470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16454e+03 1.21087e+04 3.55457e+01 5.87326e+01 -9.12341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49527e+04 -1.52186e+04 -1.26038e+05 3.16258e+04 -9.44120e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 4.62157e+01 1.98706e-04 DD step 1073999 load imb.: force 18.9% Step Time Lambda 1074000 21480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12317e+03 1.24713e+04 2.91775e+01 7.93833e+01 -9.08492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54290e+04 -1.53680e+04 -1.25943e+05 3.13494e+04 -9.45937e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 -6.41839e+01 1.83927e-04 DD step 1074499 load imb.: force 19.6% Step Time Lambda 1074500 21490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16058e+03 1.22759e+04 7.27733e+01 6.67724e+01 -9.13856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51428e+04 -1.54395e+04 -1.26392e+05 3.07455e+04 -9.56464e+04 Temperature Pressure (bar) Constr. rmsd 2.94095e+02 -8.74549e+01 1.99330e-04 DD step 1074999 load imb.: force 27.1% Step Time Lambda 1075000 21500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19047e+03 1.21238e+04 4.17524e+01 7.22269e+01 -9.12958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48581e+04 -1.52525e+04 -1.25978e+05 3.08661e+04 -9.51121e+04 Temperature Pressure (bar) Constr. rmsd 2.95249e+02 3.86685e+01 1.96811e-04 DD step 1075499 load imb.: force 20.3% Step Time Lambda 1075500 21510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10883e+03 1.20719e+04 2.39088e+01 6.01567e+01 -9.11364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45749e+04 -1.51973e+04 -1.25644e+05 3.11159e+04 -9.45278e+04 Temperature Pressure (bar) Constr. rmsd 2.97638e+02 4.97543e+01 1.95658e-04 DD step 1075999 load imb.: force 18.6% Step Time Lambda 1076000 21520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22066e+03 1.22356e+04 5.49777e+01 6.50343e+01 -9.15394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49277e+04 -1.52454e+04 -1.26136e+05 3.17782e+04 -9.43580e+04 Temperature Pressure (bar) Constr. rmsd 3.03974e+02 5.38601e+01 2.07271e-04 DD step 1076499 load imb.: force 18.6% Step Time Lambda 1076500 21530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08461e+03 1.21667e+04 2.92788e+01 6.08133e+01 -9.13543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45352e+04 -1.52376e+04 -1.25786e+05 3.14230e+04 -9.43627e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 -5.12622e+01 1.97909e-04 DD step 1076999 load imb.: force 18.0% Step Time Lambda 1077000 21540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10191e+03 1.22422e+04 3.80641e+01 7.37999e+01 -9.13064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44768e+04 -1.53549e+04 -1.25682e+05 3.12862e+04 -9.43960e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 -9.44331e+01 1.90445e-04 DD step 1077499 load imb.: force 19.0% Step Time Lambda 1077500 21550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23157e+03 1.19977e+04 4.27881e+01 5.09067e+01 -9.11785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42295e+04 -1.50131e+04 -1.25098e+05 3.15033e+04 -9.35947e+04 Temperature Pressure (bar) Constr. rmsd 3.01345e+02 3.37219e+01 1.93219e-04 DD step 1077999 load imb.: force 20.3% Step Time Lambda 1078000 21560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17605e+03 1.22462e+04 3.05159e+01 6.48531e+01 -9.12171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43497e+04 -1.52174e+04 -1.25267e+05 3.15375e+04 -9.37291e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 6.28767e+01 1.95670e-04 DD step 1078499 load imb.: force 19.0% Step Time Lambda 1078500 21570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08071e+03 1.22919e+04 2.36226e+01 4.00348e+01 -9.10810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52917e+04 -1.53166e+04 -1.26253e+05 3.14490e+04 -9.48040e+04 Temperature Pressure (bar) Constr. rmsd 3.00825e+02 4.42611e+01 1.98757e-04 DD step 1078999 load imb.: force 21.8% Step Time Lambda 1079000 21580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00524e+03 1.23291e+04 3.42803e+01 5.54529e+01 -9.16236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46357e+04 -1.52031e+04 -1.26038e+05 3.14728e+04 -9.45655e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 2.08939e+01 2.04534e-04 DD step 1079499 load imb.: force 20.4% Step Time Lambda 1079500 21590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07058e+03 1.21727e+04 3.58134e+01 7.03715e+01 -9.10595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48974e+04 -1.50645e+04 -1.25672e+05 3.12639e+04 -9.44080e+04 Temperature Pressure (bar) Constr. rmsd 2.99055e+02 8.29416e+01 1.91467e-04 DD step 1079999 load imb.: force 17.9% Step Time Lambda 1080000 21600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10073e+03 1.22692e+04 2.38636e+01 9.93144e+01 -9.12878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47644e+04 -1.54531e+04 -1.26012e+05 3.13605e+04 -9.46517e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 1.56227e+01 1.90391e-04 DD step 1080499 load imb.: force 21.8% Step Time Lambda 1080500 21610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26236e+03 1.21753e+04 2.79217e+01 4.90646e+01 -9.15125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43986e+04 -1.52829e+04 -1.25679e+05 3.13419e+04 -9.43375e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 8.53945e+01 2.07641e-04 DD step 1080999 load imb.: force 21.6% Step Time Lambda 1081000 21620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98380e+03 1.23269e+04 2.56225e+01 7.20068e+01 -9.16868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44356e+04 -1.51463e+04 -1.25860e+05 3.16654e+04 -9.41950e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 6.78714e+01 1.88626e-04 DD step 1081499 load imb.: force 19.3% Step Time Lambda 1081500 21630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20053e+03 1.23345e+04 3.68007e+01 5.04600e+01 -9.14297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50556e+04 -1.53861e+04 -1.26249e+05 3.15579e+04 -9.46912e+04 Temperature Pressure (bar) Constr. rmsd 3.01867e+02 8.81291e+01 2.06294e-04 DD step 1081999 load imb.: force 19.2% Step Time Lambda 1082000 21640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98323e+03 1.23510e+04 3.55070e+01 4.99350e+01 -9.11298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51781e+04 -1.51209e+04 -1.26009e+05 3.18140e+04 -9.41951e+04 Temperature Pressure (bar) Constr. rmsd 3.04317e+02 1.51737e-01 2.07438e-04 DD step 1082499 load imb.: force 18.6% Step Time Lambda 1082500 21650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24867e+03 1.23055e+04 2.42377e+01 6.14390e+01 -9.10866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52515e+04 -1.54563e+04 -1.26155e+05 3.12344e+04 -9.49202e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 6.61956e+01 1.99584e-04 DD step 1082999 load imb.: force 19.0% Step Time Lambda 1083000 21660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92207e+03 1.22734e+04 2.71753e+01 7.53066e+01 -9.17944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42039e+04 -1.51950e+04 -1.25895e+05 3.13553e+04 -9.45400e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 -3.09588e+01 1.98193e-04 DD step 1083499 load imb.: force 21.9% Step Time Lambda 1083500 21670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03331e+03 1.25245e+04 3.44780e+01 6.27786e+01 -9.12903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52176e+04 -1.54149e+04 -1.26268e+05 3.09458e+04 -9.53219e+04 Temperature Pressure (bar) Constr. rmsd 2.96012e+02 2.15892e+01 1.91625e-04 DD step 1083999 load imb.: force 18.5% Step Time Lambda 1084000 21680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08192e+03 1.21936e+04 3.75424e+01 5.57417e+01 -9.15800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44754e+04 -1.51133e+04 -1.25800e+05 3.13563e+04 -9.44437e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 1.76209e+01 1.98072e-04 DD step 1084499 load imb.: force 20.3% Step Time Lambda 1084500 21690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23697e+03 1.20360e+04 3.29431e+01 4.78832e+01 -9.07585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46630e+04 -1.52661e+04 -1.25334e+05 3.13921e+04 -9.39417e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 7.68012e+01 2.02498e-04 DD step 1084999 load imb.: force 17.8% Step Time Lambda 1085000 21700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98522e+03 1.22560e+04 2.26143e+01 9.85404e+01 -9.08906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45338e+04 -1.53054e+04 -1.25367e+05 3.09441e+04 -9.44233e+04 Temperature Pressure (bar) Constr. rmsd 2.95995e+02 -6.82154e+01 1.95958e-04 DD step 1085499 load imb.: force 22.2% Step Time Lambda 1085500 21710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00213e+03 1.22290e+04 2.56036e+01 7.67332e+01 -9.10010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50198e+04 -1.52569e+04 -1.25944e+05 3.18227e+04 -9.41216e+04 Temperature Pressure (bar) Constr. rmsd 3.04400e+02 1.94528e+00 2.01486e-04 DD step 1085999 load imb.: force 20.0% Step Time Lambda 1086000 21720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13639e+03 1.22636e+04 3.02754e+01 7.38666e+01 -9.17920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49270e+04 -1.52544e+04 -1.26469e+05 3.14932e+04 -9.49761e+04 Temperature Pressure (bar) Constr. rmsd 3.01248e+02 -6.66793e+01 1.98240e-04 DD step 1086499 load imb.: force 19.9% Step Time Lambda 1086500 21730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99671e+03 1.22241e+04 2.66919e+01 7.01510e+01 -9.10788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55739e+04 -1.53854e+04 -1.26720e+05 3.11854e+04 -9.55350e+04 Temperature Pressure (bar) Constr. rmsd 2.98304e+02 -6.11480e+01 1.93972e-04 DD step 1086999 load imb.: force 19.3% Step Time Lambda 1087000 21740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15586e+03 1.23092e+04 2.59890e+01 6.69927e+01 -9.12209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50133e+04 -1.54075e+04 -1.26084e+05 3.10980e+04 -9.49856e+04 Temperature Pressure (bar) Constr. rmsd 2.97468e+02 -1.83890e+01 1.86940e-04 DD step 1087499 load imb.: force 24.2% Step Time Lambda 1087500 21750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12302e+03 1.22840e+04 3.20881e+01 7.72442e+01 -9.10466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57114e+04 -1.53248e+04 -1.26567e+05 3.13564e+04 -9.52101e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 6.67204e+01 1.91092e-04 DD step 1087999 load imb.: force 19.1% Step Time Lambda 1088000 21760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82242e+03 1.22514e+04 2.77929e+01 4.47489e+01 -9.05185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54087e+04 -1.52663e+04 -1.26047e+05 3.14377e+04 -9.46094e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 1.16405e+02 1.90651e-04 DD step 1088499 load imb.: force 19.7% Step Time Lambda 1088500 21770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93103e+03 1.21266e+04 2.77224e+01 7.38593e+01 -9.10178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48264e+04 -1.51151e+04 -1.25800e+05 3.14923e+04 -9.43078e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 1.35522e+02 2.00856e-04 DD step 1088999 load imb.: force 21.7% Step Time Lambda 1089000 21780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07695e+03 1.20465e+04 2.12716e+01 6.56102e+01 -9.11763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46249e+04 -1.52958e+04 -1.25887e+05 3.15355e+04 -9.43511e+04 Temperature Pressure (bar) Constr. rmsd 3.01653e+02 2.96089e+00 1.88884e-04 DD step 1089499 load imb.: force 23.1% Step Time Lambda 1089500 21790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16340e+03 1.21647e+04 2.52258e+01 7.49699e+01 -9.14024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44195e+04 -1.53770e+04 -1.25771e+05 3.15220e+04 -9.42486e+04 Temperature Pressure (bar) Constr. rmsd 3.01523e+02 -5.83113e+01 1.91817e-04 DD step 1089999 load imb.: force 17.4% Step Time Lambda 1090000 21800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99977e+03 1.20911e+04 2.70727e+01 6.25359e+01 -9.13831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42480e+04 -1.50995e+04 -1.25550e+05 3.14615e+04 -9.40887e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 2.39020e+01 1.88256e-04 DD step 1090499 load imb.: force 24.4% Step Time Lambda 1090500 21810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89389e+03 1.23619e+04 4.17053e+01 4.79249e+01 -9.07975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47272e+04 -1.51938e+04 -1.25373e+05 3.16674e+04 -9.37058e+04 Temperature Pressure (bar) Constr. rmsd 3.02914e+02 4.37332e+01 2.02204e-04 DD step 1090999 load imb.: force 21.2% Step Time Lambda 1091000 21820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82598e+03 1.22788e+04 3.25312e+01 4.32412e+01 -9.05328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48774e+04 -1.51961e+04 -1.25426e+05 3.12935e+04 -9.41321e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 2.11158e+01 1.92844e-04 DD step 1091499 load imb.: force 19.5% Step Time Lambda 1091500 21830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13715e+03 1.22465e+04 4.00972e+01 7.54779e+01 -9.15442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47830e+04 -1.52230e+04 -1.26051e+05 3.10732e+04 -9.49777e+04 Temperature Pressure (bar) Constr. rmsd 2.97230e+02 -4.06871e+01 1.94295e-04 DD step 1091999 load imb.: force 19.2% Step Time Lambda 1092000 21840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15284e+03 1.21643e+04 2.01656e+01 7.62087e+01 -9.12284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49322e+04 -1.51264e+04 -1.25873e+05 3.15420e+04 -9.43315e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 -5.01194e+00 2.08124e-04 DD step 1092499 load imb.: force 23.2% Step Time Lambda 1092500 21850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99633e+03 1.22994e+04 2.59763e+01 7.05025e+01 -9.15007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49204e+04 -1.53301e+04 -1.26359e+05 3.12302e+04 -9.51288e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 -5.47644e+01 2.05399e-04 DD step 1092999 load imb.: force 19.7% Step Time Lambda 1093000 21860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02376e+03 1.19860e+04 2.92313e+01 5.83528e+01 -9.15534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47088e+04 -1.51763e+04 -1.26341e+05 3.14929e+04 -9.48482e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 -6.31992e+01 1.98970e-04 DD step 1093499 load imb.: force 18.7% Step Time Lambda 1093500 21870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17164e+03 1.21163e+04 2.16990e+01 6.14745e+01 -9.16026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43537e+04 -1.52704e+04 -1.25856e+05 3.11809e+04 -9.46746e+04 Temperature Pressure (bar) Constr. rmsd 2.98261e+02 3.47790e+01 1.83061e-04 DD step 1093999 load imb.: force 20.3% Step Time Lambda 1094000 21880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06192e+03 1.23261e+04 3.57104e+01 6.92100e+01 -9.11709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44305e+04 -1.52595e+04 -1.25368e+05 3.13646e+04 -9.40035e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 -5.31055e+01 1.85961e-04 DD step 1094499 load imb.: force 21.0% Step Time Lambda 1094500 21890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06716e+03 1.20497e+04 2.72360e+01 5.89611e+01 -9.09263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50444e+04 -1.52683e+04 -1.26036e+05 3.13871e+04 -9.46487e+04 Temperature Pressure (bar) Constr. rmsd 3.00233e+02 2.06566e+01 2.09409e-04 DD step 1094999 load imb.: force 17.3% Step Time Lambda 1095000 21900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97617e+03 1.22847e+04 3.65644e+01 6.71604e+01 -9.11967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46915e+04 -1.50776e+04 -1.25601e+05 3.13108e+04 -9.42904e+04 Temperature Pressure (bar) Constr. rmsd 2.99503e+02 9.78521e-02 1.90938e-04 DD step 1095499 load imb.: force 19.4% Step Time Lambda 1095500 21910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02276e+03 1.21123e+04 3.55289e+01 5.27708e+01 -9.12135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49431e+04 -1.51443e+04 -1.26078e+05 3.08957e+04 -9.51819e+04 Temperature Pressure (bar) Constr. rmsd 2.95532e+02 -5.16599e+01 1.92621e-04 DD step 1095999 load imb.: force 19.5% Step Time Lambda 1096000 21920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04594e+03 1.23358e+04 3.34808e+01 4.28052e+01 -9.15396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44162e+04 -1.53321e+04 -1.25830e+05 3.15275e+04 -9.43024e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -9.95909e+01 1.98712e-04 DD step 1096499 load imb.: force 19.0% Step Time Lambda 1096500 21930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07932e+03 1.22798e+04 3.05918e+01 4.00434e+01 -9.13499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48822e+04 -1.53601e+04 -1.26162e+05 3.11509e+04 -9.50115e+04 Temperature Pressure (bar) Constr. rmsd 2.97973e+02 -3.95906e+01 1.92598e-04 DD step 1096999 load imb.: force 20.9% Step Time Lambda 1097000 21940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09328e+03 1.22577e+04 4.27171e+01 7.43220e+01 -9.09873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53480e+04 -1.52278e+04 -1.26095e+05 3.16630e+04 -9.44320e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 1.05486e+02 2.06811e-04 DD step 1097499 load imb.: force 18.5% Step Time Lambda 1097500 21950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99342e+03 1.22505e+04 3.63637e+01 8.75284e+01 -9.14453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46091e+04 -1.52620e+04 -1.25949e+05 3.15980e+04 -9.43506e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 9.67057e+01 1.99932e-04 DD step 1097999 load imb.: force 19.9% Step Time Lambda 1098000 21960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90886e+03 1.22120e+04 3.70159e+01 6.72220e+01 -9.09283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51207e+04 -1.51573e+04 -1.25981e+05 3.17783e+04 -9.42028e+04 Temperature Pressure (bar) Constr. rmsd 3.03975e+02 6.28475e+01 1.90311e-04 DD step 1098499 load imb.: force 17.4% Step Time Lambda 1098500 21970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95889e+03 1.22353e+04 3.76480e+01 5.80299e+01 -9.06974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49100e+04 -1.52771e+04 -1.25595e+05 3.22394e+04 -9.33553e+04 Temperature Pressure (bar) Constr. rmsd 3.08386e+02 1.76705e+01 1.98106e-04 DD step 1098999 load imb.: force 21.6% Step Time Lambda 1099000 21980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95075e+03 1.23193e+04 2.86523e+01 9.27909e+01 -9.10865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50267e+04 -1.53107e+04 -1.26032e+05 3.14225e+04 -9.46099e+04 Temperature Pressure (bar) Constr. rmsd 3.00572e+02 -1.70337e+01 1.90254e-04 DD step 1099499 load imb.: force 23.2% Step Time Lambda 1099500 21990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03060e+03 1.22449e+04 2.66737e+01 8.85542e+01 -9.10029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48655e+04 -1.52625e+04 -1.25740e+05 3.15952e+04 -9.41449e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 2.95955e+01 1.94812e-04 DD step 1099999 load imb.: force 17.9% Step Time Lambda 1100000 22000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14063e+03 1.21009e+04 2.17282e+01 7.52282e+01 -9.11607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48600e+04 -1.52295e+04 -1.25912e+05 3.17806e+04 -9.41311e+04 Temperature Pressure (bar) Constr. rmsd 3.03997e+02 1.18575e+02 1.98191e-04 DD step 1100499 load imb.: force 19.4% Step Time Lambda 1100500 22010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03088e+03 1.23456e+04 3.87837e+01 7.50686e+01 -9.08071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55735e+04 -1.53587e+04 -1.26249e+05 3.11748e+04 -9.50741e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 7.27775e+01 1.91670e-04 DD step 1100999 load imb.: force 19.1% Step Time Lambda 1101000 22020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15972e+03 1.22999e+04 4.51660e+01 6.58164e+01 -9.10840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44082e+04 -1.53515e+04 -1.25273e+05 3.17060e+04 -9.35671e+04 Temperature Pressure (bar) Constr. rmsd 3.03283e+02 -1.36143e+00 2.01817e-04 DD step 1101499 load imb.: force 19.9% Step Time Lambda 1101500 22030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03528e+03 1.24462e+04 3.12201e+01 9.38646e+01 -9.14663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49711e+04 -1.54335e+04 -1.26264e+05 3.15057e+04 -9.47587e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 -5.60304e+01 1.93122e-04 DD step 1101999 load imb.: force 22.2% Step Time Lambda 1102000 22040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14245e+03 1.21563e+04 3.60678e+01 6.46247e+01 -9.11235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47511e+04 -1.52651e+04 -1.25740e+05 3.12481e+04 -9.44921e+04 Temperature Pressure (bar) Constr. rmsd 2.98903e+02 5.62051e+01 1.96797e-04 DD step 1102499 load imb.: force 19.2% Step Time Lambda 1102500 22050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91123e+03 1.22448e+04 2.94873e+01 6.33942e+01 -9.10277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47776e+04 -1.52432e+04 -1.25800e+05 3.14265e+04 -9.43730e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 2.74261e+01 1.96989e-04 DD step 1102999 load imb.: force 18.6% Step Time Lambda 1103000 22060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84893e+03 1.22107e+04 4.56738e+01 6.46019e+01 -9.05937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50946e+04 -1.52904e+04 -1.25809e+05 3.12484e+04 -9.45605e+04 Temperature Pressure (bar) Constr. rmsd 2.98907e+02 2.32788e+01 1.90971e-04 DD step 1103499 load imb.: force 17.9% Step Time Lambda 1103500 22070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94155e+03 1.20424e+04 3.29843e+01 5.74162e+01 -9.11587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45262e+04 -1.50531e+04 -1.25664e+05 3.18167e+04 -9.38470e+04 Temperature Pressure (bar) Constr. rmsd 3.04342e+02 -2.23506e+01 1.94276e-04 DD step 1103999 load imb.: force 19.0% Step Time Lambda 1104000 22080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97795e+03 1.23928e+04 3.52833e+01 5.94077e+01 -9.12477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47896e+04 -1.53876e+04 -1.25959e+05 3.15620e+04 -9.43975e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 -1.27711e+02 1.96323e-04 DD step 1104499 load imb.: force 18.4% Step Time Lambda 1104500 22090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10632e+03 1.23521e+04 5.03894e+01 6.71911e+01 -9.17631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47819e+04 -1.52673e+04 -1.26236e+05 3.13076e+04 -9.49288e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 -6.38114e+01 1.98934e-04 DD step 1104999 load imb.: force 20.0% Step Time Lambda 1105000 22100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10630e+03 1.22815e+04 3.30478e+01 6.07990e+01 -9.14615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50136e+04 -1.51615e+04 -1.26155e+05 3.16456e+04 -9.45093e+04 Temperature Pressure (bar) Constr. rmsd 3.02706e+02 -4.16172e+01 1.92075e-04 DD step 1105499 load imb.: force 24.3% Step Time Lambda 1105500 22110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11984e+03 1.22977e+04 3.59493e+01 5.72767e+01 -9.13614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47692e+04 -1.52279e+04 -1.25848e+05 3.10633e+04 -9.47843e+04 Temperature Pressure (bar) Constr. rmsd 2.97135e+02 1.37699e+01 1.80508e-04 DD step 1105999 load imb.: force 20.3% Step Time Lambda 1106000 22120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17372e+03 1.23084e+04 2.43616e+01 6.91068e+01 -9.11156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44560e+04 -1.53283e+04 -1.25324e+05 3.16879e+04 -9.36364e+04 Temperature Pressure (bar) Constr. rmsd 3.03110e+02 6.84388e+01 2.01813e-04 DD step 1106499 load imb.: force 20.6% Step Time Lambda 1106500 22130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06422e+03 1.24678e+04 1.24761e+01 6.06338e+01 -9.09728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52542e+04 -1.53757e+04 -1.25998e+05 3.10803e+04 -9.49173e+04 Temperature Pressure (bar) Constr. rmsd 2.97298e+02 -1.86792e+01 2.03943e-04 DD step 1106999 load imb.: force 19.9% Step Time Lambda 1107000 22140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07192e+03 1.25490e+04 2.25675e+01 6.03849e+01 -9.10616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50900e+04 -1.53007e+04 -1.25748e+05 3.15955e+04 -9.41528e+04 Temperature Pressure (bar) Constr. rmsd 3.02227e+02 -3.46936e+01 1.94322e-04 DD step 1107499 load imb.: force 20.3% Step Time Lambda 1107500 22150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05714e+03 1.20930e+04 2.49018e+01 3.73160e+01 -9.10083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47393e+04 -1.52011e+04 -1.25736e+05 3.15469e+04 -9.41895e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 -1.02957e+02 1.98245e-04 DD step 1107999 load imb.: force 22.0% Step Time Lambda 1108000 22160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12918e+03 1.23399e+04 2.22673e+01 6.89511e+01 -9.07606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49264e+04 -1.52969e+04 -1.25424e+05 3.13955e+04 -9.40281e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 1.05570e+02 1.95611e-04 DD step 1108499 load imb.: force 20.5% Step Time Lambda 1108500 22170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01293e+03 1.22535e+04 3.43927e+01 5.93071e+01 -9.09072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45940e+04 -1.51653e+04 -1.25306e+05 3.08661e+04 -9.44403e+04 Temperature Pressure (bar) Constr. rmsd 2.95249e+02 8.63435e+01 1.88992e-04 DD step 1108999 load imb.: force 19.9% Step Time Lambda 1109000 22180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16697e+03 1.22095e+04 2.08058e+01 5.64524e+01 -9.15608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44907e+04 -1.52575e+04 -1.25855e+05 3.10306e+04 -9.48248e+04 Temperature Pressure (bar) Constr. rmsd 2.96822e+02 -2.29940e+01 1.97943e-04 DD step 1109499 load imb.: force 19.8% Step Time Lambda 1109500 22190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23241e+03 1.21232e+04 2.39525e+01 5.59459e+01 -9.14420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41323e+04 -1.51317e+04 -1.25271e+05 3.15380e+04 -9.37325e+04 Temperature Pressure (bar) Constr. rmsd 3.01676e+02 8.62331e+01 1.88817e-04 DD step 1109999 load imb.: force 18.5% Step Time Lambda 1110000 22200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21759e+03 1.21805e+04 2.49360e+01 6.91902e+01 -9.16573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49318e+04 -1.52427e+04 -1.26340e+05 3.15935e+04 -9.47461e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 -2.24234e+01 2.00998e-04 DD step 1110499 load imb.: force 25.7% Step Time Lambda 1110500 22210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00766e+03 1.23806e+04 2.77127e+01 5.62515e+01 -9.07605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49006e+04 -1.53045e+04 -1.25493e+05 3.13011e+04 -9.41923e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 9.01190e+00 2.08007e-04 DD step 1110999 load imb.: force 23.0% Step Time Lambda 1111000 22220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28501e+03 1.22168e+04 2.02355e+01 5.75684e+01 -9.14548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48526e+04 -1.52866e+04 -1.26014e+05 3.10730e+04 -9.49413e+04 Temperature Pressure (bar) Constr. rmsd 2.97228e+02 3.06395e+01 1.95854e-04 DD step 1111499 load imb.: force 18.6% Step Time Lambda 1111500 22230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09809e+03 1.23500e+04 4.19904e+01 8.55688e+01 -9.08901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50485e+04 -1.53458e+04 -1.25709e+05 3.10691e+04 -9.46397e+04 Temperature Pressure (bar) Constr. rmsd 2.97191e+02 1.86151e+01 1.93183e-04 DD step 1111999 load imb.: force 22.0% Step Time Lambda 1112000 22240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87148e+03 1.22240e+04 2.52057e+01 5.89703e+01 -9.08000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52989e+04 -1.52117e+04 -1.26131e+05 3.14158e+04 -9.47151e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 -1.58801e+01 2.06901e-04 DD step 1112499 load imb.: force 20.3% Step Time Lambda 1112500 22250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22583e+03 1.22095e+04 2.99126e+01 6.03938e+01 -9.08154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45782e+04 -1.51798e+04 -1.25048e+05 3.20086e+04 -9.30392e+04 Temperature Pressure (bar) Constr. rmsd 3.06178e+02 7.97834e+00 1.98559e-04 DD step 1112999 load imb.: force 21.3% Step Time Lambda 1113000 22260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89910e+03 1.22561e+04 3.47811e+01 6.84151e+01 -9.07063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43971e+04 -1.51261e+04 -1.24971e+05 3.15226e+04 -9.34484e+04 Temperature Pressure (bar) Constr. rmsd 3.01529e+02 6.56606e+01 2.02126e-04 DD step 1113499 load imb.: force 22.6% Step Time Lambda 1113500 22270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02253e+03 1.22208e+04 2.21284e+01 6.31870e+01 -9.10193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42523e+04 -1.51656e+04 -1.25109e+05 3.13519e+04 -9.37566e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 4.23772e+00 1.94937e-04 DD step 1113999 load imb.: force 20.6% Step Time Lambda 1114000 22280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27491e+03 1.24452e+04 3.09965e+01 6.53281e+01 -9.12785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52091e+04 -1.52907e+04 -1.25962e+05 3.16525e+04 -9.43094e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 3.16661e+01 1.85591e-04 DD step 1114499 load imb.: force 24.2% Step Time Lambda 1114500 22290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20308e+03 1.22355e+04 3.42272e+01 4.05647e+01 -9.12596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43984e+04 -1.53411e+04 -1.25486e+05 3.12865e+04 -9.41991e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 -4.64774e+01 2.02620e-04 DD step 1114999 load imb.: force 24.0% Step Time Lambda 1115000 22300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88484e+03 1.23483e+04 3.03631e+01 7.06682e+01 -9.13269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50932e+04 -1.52885e+04 -1.26374e+05 3.09952e+04 -9.53793e+04 Temperature Pressure (bar) Constr. rmsd 2.96484e+02 -9.74092e+01 2.03268e-04 DD step 1115499 load imb.: force 19.2% Step Time Lambda 1115500 22310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97080e+03 1.24283e+04 2.23726e+01 6.88733e+01 -9.15630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43226e+04 -1.51655e+04 -1.25561e+05 3.13297e+04 -9.42310e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 -6.16403e+01 2.03560e-04 DD step 1115999 load imb.: force 19.2% Step Time Lambda 1116000 22320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02203e+03 1.23218e+04 5.54870e+01 6.15456e+01 -9.11274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46915e+04 -1.52443e+04 -1.25602e+05 3.12414e+04 -9.43610e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 3.91312e+01 2.02974e-04 DD step 1116499 load imb.: force 18.6% Step Time Lambda 1116500 22330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12681e+03 1.21669e+04 4.28839e+01 6.55257e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45557e+04 -1.53204e+04 -1.25693e+05 3.15774e+04 -9.41152e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 6.05243e+00 1.88333e-04 DD step 1116999 load imb.: force 22.0% Step Time Lambda 1117000 22340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23679e+03 1.23854e+04 2.51663e+01 4.57123e+01 -9.13768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50268e+04 -1.54327e+04 -1.26143e+05 3.15205e+04 -9.46228e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 1.92561e+01 1.85655e-04 DD step 1117499 load imb.: force 20.2% Step Time Lambda 1117500 22350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93227e+03 1.22780e+04 2.97613e+01 6.63226e+01 -9.08445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45233e+04 -1.51556e+04 -1.25217e+05 3.15860e+04 -9.36310e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 8.30140e+01 1.98849e-04 DD step 1117999 load imb.: force 19.7% Step Time Lambda 1118000 22360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99051e+03 1.24142e+04 4.49403e+01 4.70661e+01 -9.10474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44991e+04 -1.52682e+04 -1.25318e+05 3.15349e+04 -9.37830e+04 Temperature Pressure (bar) Constr. rmsd 3.01647e+02 -4.44162e+01 1.88930e-04 DD step 1118499 load imb.: force 19.6% Step Time Lambda 1118500 22370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98797e+03 1.21111e+04 2.34942e+01 6.68154e+01 -9.12890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48817e+04 -1.51242e+04 -1.26106e+05 3.13544e+04 -9.47513e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 2.68916e+01 1.99432e-04 DD step 1118999 load imb.: force 18.3% Step Time Lambda 1119000 22380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08485e+03 1.24333e+04 2.10919e+01 5.62793e+01 -9.09889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54581e+04 -1.54884e+04 -1.26340e+05 3.09184e+04 -9.54215e+04 Temperature Pressure (bar) Constr. rmsd 2.95749e+02 9.91588e+00 1.99232e-04 DD step 1119499 load imb.: force 20.6% Step Time Lambda 1119500 22390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22278e+03 1.24367e+04 4.80884e+01 7.06998e+01 -9.12432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50246e+04 -1.53127e+04 -1.25802e+05 3.14951e+04 -9.43072e+04 Temperature Pressure (bar) Constr. rmsd 3.01266e+02 4.93652e+01 1.99715e-04 DD step 1119999 load imb.: force 22.0% Step Time Lambda 1120000 22400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04100e+03 1.23018e+04 2.40519e+01 4.32035e+01 -9.14457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49401e+04 -1.53100e+04 -1.26286e+05 3.13494e+04 -9.49364e+04 Temperature Pressure (bar) Constr. rmsd 2.99872e+02 -4.62259e+01 1.98765e-04 DD step 1120499 load imb.: force 20.9% Step Time Lambda 1120500 22410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16456e+03 1.21434e+04 3.78486e+01 6.12430e+01 -9.11961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50281e+04 -1.53230e+04 -1.26140e+05 3.10447e+04 -9.50954e+04 Temperature Pressure (bar) Constr. rmsd 2.96958e+02 1.05966e+02 1.95431e-04 DD step 1120999 load imb.: force 18.7% Step Time Lambda 1121000 22420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98713e+03 1.23366e+04 2.73286e+01 5.60406e+01 -9.11261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47898e+04 -1.53265e+04 -1.25835e+05 3.11993e+04 -9.46360e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 -2.02277e+00 2.04718e-04 DD step 1121499 load imb.: force 19.2% Step Time Lambda 1121500 22430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16855e+03 1.22953e+04 2.65269e+01 4.74799e+01 -9.09660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53107e+04 -1.53190e+04 -1.26058e+05 3.12005e+04 -9.48574e+04 Temperature Pressure (bar) Constr. rmsd 2.98448e+02 1.45420e+02 1.98217e-04 DD step 1121999 load imb.: force 21.2% Step Time Lambda 1122000 22440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17721e+03 1.23227e+04 3.37096e+01 5.37533e+01 -9.15443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47787e+04 -1.54050e+04 -1.26141e+05 3.08829e+04 -9.52578e+04 Temperature Pressure (bar) Constr. rmsd 2.95410e+02 -5.05524e+01 1.93262e-04 DD step 1122499 load imb.: force 20.0% Step Time Lambda 1122500 22450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23190e+03 1.21353e+04 4.02993e+01 7.23261e+01 -9.18665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39198e+04 -1.52044e+04 -1.25511e+05 3.15322e+04 -9.39787e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 1.62548e+01 1.88972e-04 DD step 1122999 load imb.: force 16.5% Step Time Lambda 1123000 22460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11313e+03 1.23502e+04 1.98670e+01 4.50519e+01 -9.15524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46707e+04 -1.52844e+04 -1.25979e+05 3.13729e+04 -9.46063e+04 Temperature Pressure (bar) Constr. rmsd 3.00097e+02 -1.74878e+01 1.92836e-04 DD step 1123499 load imb.: force 21.7% Step Time Lambda 1123500 22470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03301e+03 1.20818e+04 2.37099e+01 4.14520e+01 -9.11021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46872e+04 -1.51051e+04 -1.25714e+05 3.13365e+04 -9.43780e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 6.96314e+01 1.98148e-04 DD step 1123999 load imb.: force 20.1% Step Time Lambda 1124000 22480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08717e+03 1.22764e+04 4.45506e+01 7.44920e+01 -9.14679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40887e+04 -1.52392e+04 -1.25313e+05 3.15490e+04 -9.37642e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 -6.72053e+01 1.90699e-04 DD step 1124499 load imb.: force 18.6% Step Time Lambda 1124500 22490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12664e+03 1.22594e+04 3.07324e+01 4.29093e+01 -9.06942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45452e+04 -1.51393e+04 -1.24919e+05 3.14406e+04 -9.34785e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -9.81614e+01 1.99075e-04 DD step 1124999 load imb.: force 16.7% Step Time Lambda 1125000 22500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00290e+03 1.18949e+04 2.55632e+01 5.86047e+01 -9.11558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38474e+04 -1.50107e+04 -1.25032e+05 3.08287e+04 -9.42032e+04 Temperature Pressure (bar) Constr. rmsd 2.94892e+02 2.04440e+01 1.83907e-04 DD step 1125499 load imb.: force 19.5% Step Time Lambda 1125500 22510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03573e+03 1.23840e+04 2.26230e+01 5.67599e+01 -9.14475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51261e+04 -1.52836e+04 -1.26358e+05 3.14945e+04 -9.48636e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 -4.07557e+01 2.04290e-04 DD step 1125999 load imb.: force 24.1% Step Time Lambda 1126000 22520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97201e+03 1.24187e+04 2.87780e+01 5.62925e+01 -9.15861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51108e+04 -1.52486e+04 -1.26470e+05 3.14286e+04 -9.50410e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 1.72215e+01 2.03039e-04 DD step 1126499 load imb.: force 26.3% Step Time Lambda 1126500 22530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97241e+03 1.24104e+04 3.28371e+01 7.10402e+01 -9.10705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51267e+04 -1.53810e+04 -1.26092e+05 3.14554e+04 -9.46361e+04 Temperature Pressure (bar) Constr. rmsd 3.00887e+02 8.58730e+01 2.00661e-04 DD step 1126999 load imb.: force 21.3% Step Time Lambda 1127000 22540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96950e+03 1.22018e+04 2.97771e+01 5.74710e+01 -9.15566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48226e+04 -1.52416e+04 -1.26362e+05 3.11047e+04 -9.52576e+04 Temperature Pressure (bar) Constr. rmsd 2.97532e+02 -3.34623e+01 2.00644e-04 DD step 1127499 load imb.: force 25.9% Step Time Lambda 1127500 22550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92267e+03 1.21250e+04 2.06852e+01 7.73920e+01 -9.08433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47770e+04 -1.51150e+04 -1.25589e+05 3.13806e+04 -9.42088e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 2.58973e+01 1.96186e-04 DD step 1127999 load imb.: force 20.3% Step Time Lambda 1128000 22560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13333e+03 1.23077e+04 3.21981e+01 6.45523e+01 -9.10088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46358e+04 -1.53626e+04 -1.25469e+05 3.13463e+04 -9.41231e+04 Temperature Pressure (bar) Constr. rmsd 2.99843e+02 -8.72415e+01 1.89123e-04 DD step 1128499 load imb.: force 19.8% Step Time Lambda 1128500 22570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19960e+03 1.20759e+04 2.75727e+01 4.88928e+01 -9.14281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47725e+04 -1.53040e+04 -1.26153e+05 3.12873e+04 -9.48653e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 6.07552e+01 1.98059e-04 DD step 1128999 load imb.: force 17.5% Step Time Lambda 1129000 22580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07961e+03 1.23295e+04 3.43193e+01 6.14441e+01 -9.11950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48399e+04 -1.52898e+04 -1.25820e+05 3.15616e+04 -9.42583e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 7.47020e+01 2.06766e-04 DD step 1129499 load imb.: force 18.9% Step Time Lambda 1129500 22590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05295e+03 1.20236e+04 2.52454e+01 5.56342e+01 -9.05588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41856e+04 -1.50157e+04 -1.24603e+05 3.10423e+04 -9.35604e+04 Temperature Pressure (bar) Constr. rmsd 2.96934e+02 -3.01014e+00 1.98669e-04 DD step 1129999 load imb.: force 20.1% Step Time Lambda 1130000 22600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85792e+03 1.22953e+04 2.78141e+01 7.26317e+01 -9.05841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46011e+04 -1.51698e+04 -1.25101e+05 3.13973e+04 -9.37040e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 -7.44061e+01 1.88285e-04 DD step 1130499 load imb.: force 22.5% Step Time Lambda 1130500 22610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97072e+03 1.23359e+04 3.70086e+01 5.44814e+01 -9.08767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47860e+04 -1.51906e+04 -1.25455e+05 3.17487e+04 -9.37065e+04 Temperature Pressure (bar) Constr. rmsd 3.03691e+02 4.17212e+00 2.02819e-04 DD step 1130999 load imb.: force 22.1% Step Time Lambda 1131000 22620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09447e+03 1.24103e+04 3.91735e+01 7.26988e+01 -9.09823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52120e+04 -1.53539e+04 -1.25932e+05 3.15261e+04 -9.44055e+04 Temperature Pressure (bar) Constr. rmsd 3.01563e+02 2.26855e+01 1.90971e-04 DD step 1131499 load imb.: force 18.4% Step Time Lambda 1131500 22630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83013e+03 1.23628e+04 3.94942e+01 6.90953e+01 -9.11185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47640e+04 -1.52940e+04 -1.25875e+05 3.13163e+04 -9.45588e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 5.10980e+00 2.07187e-04 DD step 1131999 load imb.: force 21.0% Step Time Lambda 1132000 22640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07033e+03 1.22390e+04 2.21377e+01 7.56291e+01 -9.08086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47108e+04 -1.52072e+04 -1.25319e+05 3.12943e+04 -9.40252e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 4.20429e+01 1.96856e-04 DD step 1132499 load imb.: force 21.4% Step Time Lambda 1132500 22650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97177e+03 1.23173e+04 3.23508e+01 7.65801e+01 -9.10112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53278e+04 -1.52747e+04 -1.26216e+05 3.16762e+04 -9.45395e+04 Temperature Pressure (bar) Constr. rmsd 3.02998e+02 3.92355e+01 2.06316e-04 DD step 1132999 load imb.: force 22.3% Step Time Lambda 1133000 22660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99240e+03 1.23562e+04 3.07418e+01 6.20902e+01 -9.08852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49405e+04 -1.53435e+04 -1.25728e+05 3.19054e+04 -9.38224e+04 Temperature Pressure (bar) Constr. rmsd 3.05191e+02 9.58148e+01 2.05558e-04 DD step 1133499 load imb.: force 20.5% Step Time Lambda 1133500 22670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91576e+03 1.24200e+04 2.88547e+01 5.22564e+01 -9.08696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54339e+04 -1.52733e+04 -1.26160e+05 3.08784e+04 -9.52815e+04 Temperature Pressure (bar) Constr. rmsd 2.95367e+02 3.09248e+00 1.88912e-04 DD step 1133999 load imb.: force 19.8% Step Time Lambda 1134000 22680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16482e+03 1.24152e+04 4.33266e+01 6.35910e+01 -9.05809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50209e+04 -1.53683e+04 -1.25283e+05 3.18835e+04 -9.33996e+04 Temperature Pressure (bar) Constr. rmsd 3.04981e+02 -3.37704e+01 1.97569e-04 DD step 1134499 load imb.: force 20.6% Step Time Lambda 1134500 22690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09051e+03 1.20560e+04 4.27518e+01 5.36274e+01 -9.12976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44197e+04 -1.52635e+04 -1.25738e+05 3.11661e+04 -9.45719e+04 Temperature Pressure (bar) Constr. rmsd 2.98119e+02 -2.09752e+01 2.02614e-04 DD step 1134999 load imb.: force 19.5% Step Time Lambda 1135000 22700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15200e+03 1.21527e+04 5.14485e+01 6.21224e+01 -9.13097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46532e+04 -1.52473e+04 -1.25792e+05 3.11625e+04 -9.46295e+04 Temperature Pressure (bar) Constr. rmsd 2.98085e+02 -3.67206e+01 1.87947e-04 DD step 1135499 load imb.: force 20.7% Step Time Lambda 1135500 22710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95489e+03 1.22489e+04 4.15272e+01 7.20230e+01 -9.13125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43675e+04 -1.52180e+04 -1.25581e+05 3.13803e+04 -9.42003e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 6.01846e+00 1.97629e-04 DD step 1135999 load imb.: force 19.2% Step Time Lambda 1136000 22720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92895e+03 1.22732e+04 2.42332e+01 5.29161e+01 -9.12334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49035e+04 -1.52492e+04 -1.26107e+05 3.11829e+04 -9.49240e+04 Temperature Pressure (bar) Constr. rmsd 2.98280e+02 -1.09602e+02 1.91865e-04 DD step 1136499 load imb.: force 19.4% Step Time Lambda 1136500 22730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14276e+03 1.24113e+04 6.92984e+01 5.61414e+01 -9.14478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44095e+04 -1.53636e+04 -1.25541e+05 3.12819e+04 -9.42594e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 -5.25136e+01 1.93608e-04 DD step 1136999 load imb.: force 18.2% Step Time Lambda 1137000 22740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15121e+03 1.25179e+04 2.58581e+01 7.00421e+01 -9.10082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51241e+04 -1.53636e+04 -1.25731e+05 3.11943e+04 -9.45365e+04 Temperature Pressure (bar) Constr. rmsd 2.98389e+02 4.66169e+00 1.90814e-04 DD step 1137499 load imb.: force 20.4% Step Time Lambda 1137500 22750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93037e+03 1.22597e+04 3.75697e+01 5.08815e+01 -9.10373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45155e+04 -1.52479e+04 -1.25522e+05 3.10873e+04 -9.44349e+04 Temperature Pressure (bar) Constr. rmsd 2.97365e+02 -2.65623e+01 2.02068e-04 DD step 1137999 load imb.: force 19.4% Step Time Lambda 1138000 22760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17715e+03 1.22468e+04 2.44563e+01 5.45862e+01 -9.11875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53072e+04 -1.53337e+04 -1.26325e+05 3.15706e+04 -9.47548e+04 Temperature Pressure (bar) Constr. rmsd 3.01988e+02 6.80339e+01 1.98027e-04 DD step 1138499 load imb.: force 16.7% Step Time Lambda 1138500 22770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85966e+03 1.23305e+04 3.27197e+01 6.13742e+01 -9.12158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52435e+04 -1.52753e+04 -1.26450e+05 3.15028e+04 -9.49476e+04 Temperature Pressure (bar) Constr. rmsd 3.01339e+02 -1.12028e+00 2.00016e-04 DD step 1138999 load imb.: force 22.2% Step Time Lambda 1139000 22780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93316e+03 1.22331e+04 2.67223e+01 5.84052e+01 -9.13600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49694e+04 -1.51895e+04 -1.26268e+05 3.14427e+04 -9.48248e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 5.85860e+01 1.94470e-04 DD step 1139499 load imb.: force 17.5% Step Time Lambda 1139500 22790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11315e+03 1.23132e+04 4.19909e+01 6.52910e+01 -9.13190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52107e+04 -1.52966e+04 -1.26293e+05 3.11518e+04 -9.51408e+04 Temperature Pressure (bar) Constr. rmsd 2.97983e+02 -4.10623e+01 2.06014e-04 DD step 1139999 load imb.: force 16.9% Step Time Lambda 1140000 22800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07985e+03 1.25055e+04 3.39833e+01 4.79213e+01 -9.06051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56370e+04 -1.53756e+04 -1.25951e+05 3.11765e+04 -9.47740e+04 Temperature Pressure (bar) Constr. rmsd 2.98219e+02 1.28938e+01 1.92426e-04 DD step 1140499 load imb.: force 18.9% Step Time Lambda 1140500 22810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05278e+03 1.23226e+04 1.94167e+01 5.26914e+01 -9.12269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52494e+04 -1.52216e+04 -1.26250e+05 3.14069e+04 -9.48434e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 2.92323e+01 2.02117e-04 DD step 1140999 load imb.: force 19.4% Step Time Lambda 1141000 22820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04365e+03 1.22182e+04 1.82235e+01 6.38602e+01 -9.14486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45411e+04 -1.51691e+04 -1.25815e+05 3.15794e+04 -9.42354e+04 Temperature Pressure (bar) Constr. rmsd 3.02072e+02 -1.01632e+02 2.02293e-04 DD step 1141499 load imb.: force 17.8% Step Time Lambda 1141500 22830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95039e+03 1.20695e+04 3.14733e+01 4.86658e+01 -9.10264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47353e+04 -1.52012e+04 -1.25863e+05 3.15668e+04 -9.42962e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 -1.30171e+01 2.00369e-04 DD step 1141999 load imb.: force 21.0% Step Time Lambda 1142000 22840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95814e+03 1.22671e+04 3.07298e+01 5.36966e+01 -9.08182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43086e+04 -1.52356e+04 -1.25053e+05 3.15482e+04 -9.35045e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 1.14843e+01 1.95926e-04 DD step 1142499 load imb.: force 21.7% Step Time Lambda 1142500 22850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24692e+03 1.20548e+04 2.99681e+01 5.44530e+01 -9.10292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50759e+04 -1.53462e+04 -1.26065e+05 3.13095e+04 -9.47556e+04 Temperature Pressure (bar) Constr. rmsd 2.99490e+02 7.91386e+01 1.85986e-04 DD step 1142999 load imb.: force 22.6% Step Time Lambda 1143000 22860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00767e+03 1.22810e+04 4.08804e+01 6.50413e+01 -9.12126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48575e+04 -1.52455e+04 -1.25921e+05 3.12545e+04 -9.46665e+04 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 7.78235e+01 1.91800e-04 DD step 1143499 load imb.: force 20.8% Step Time Lambda 1143500 22870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23470e+03 1.22212e+04 2.57222e+01 6.43591e+01 -9.12141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.53040e+04 -1.25695e+05 3.15570e+04 -9.41385e+04 Temperature Pressure (bar) Constr. rmsd 3.01858e+02 4.77568e+01 1.93389e-04 DD step 1143999 load imb.: force 22.9% Step Time Lambda 1144000 22880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12060e+03 1.24028e+04 2.56733e+01 5.06388e+01 -9.16695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49454e+04 -1.53545e+04 -1.26370e+05 3.11975e+04 -9.51722e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 1.99422e+01 1.95743e-04 DD step 1144499 load imb.: force 17.1% Step Time Lambda 1144500 22890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13151e+03 1.23374e+04 4.06277e+01 5.68163e+01 -9.15987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45562e+04 -1.54319e+04 -1.26020e+05 3.08737e+04 -9.51468e+04 Temperature Pressure (bar) Constr. rmsd 2.95322e+02 -4.28500e+01 1.91911e-04 DD step 1144999 load imb.: force 20.7% Step Time Lambda 1145000 22900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08072e+03 1.22320e+04 2.07778e+01 8.17327e+01 -9.08792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56177e+04 -1.52703e+04 -1.26352e+05 3.08894e+04 -9.54626e+04 Temperature Pressure (bar) Constr. rmsd 2.95472e+02 1.53917e+01 1.94202e-04 DD step 1145499 load imb.: force 17.9% Step Time Lambda 1145500 22910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16303e+03 1.22192e+04 3.14172e+01 5.41113e+01 -9.13215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51618e+04 -1.53094e+04 -1.26325e+05 3.11899e+04 -9.51350e+04 Temperature Pressure (bar) Constr. rmsd 2.98347e+02 2.10917e+01 2.10251e-04 DD step 1145999 load imb.: force 20.4% Step Time Lambda 1146000 22920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93541e+03 1.21135e+04 3.78384e+01 6.41943e+01 -9.10170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48012e+04 -1.52630e+04 -1.25930e+05 3.14025e+04 -9.45277e+04 Temperature Pressure (bar) Constr. rmsd 3.00380e+02 -4.37650e+01 2.02393e-04 DD step 1146499 load imb.: force 18.9% Step Time Lambda 1146500 22930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98905e+03 1.20794e+04 2.88360e+01 7.66249e+01 -9.12673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49869e+04 -1.51777e+04 -1.26258e+05 3.11342e+04 -9.51238e+04 Temperature Pressure (bar) Constr. rmsd 2.97814e+02 -4.34819e+01 1.94516e-04 DD step 1146999 load imb.: force 19.0% Step Time Lambda 1147000 22940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91511e+03 1.23321e+04 3.36987e+01 4.46243e+01 -9.14126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45524e+04 -1.51969e+04 -1.25836e+05 3.11070e+04 -9.47294e+04 Temperature Pressure (bar) Constr. rmsd 2.97554e+02 5.66718e+01 1.91062e-04 DD step 1147499 load imb.: force 22.7% Step Time Lambda 1147500 22950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09688e+03 1.22548e+04 2.21783e+01 5.26946e+01 -9.12976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48812e+04 -1.52276e+04 -1.25980e+05 3.15070e+04 -9.44729e+04 Temperature Pressure (bar) Constr. rmsd 3.01380e+02 -2.17625e+01 1.97582e-04 DD step 1147999 load imb.: force 21.5% Step Time Lambda 1148000 22960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06753e+03 1.23406e+04 2.68097e+01 8.01450e+01 -9.07211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57035e+04 -1.53330e+04 -1.26242e+05 3.14876e+04 -9.47548e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 2.48166e+01 2.01845e-04 DD step 1148499 load imb.: force 25.0% Step Time Lambda 1148500 22970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07851e+03 1.23139e+04 3.95361e+01 5.94522e+01 -9.08547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52568e+04 -1.53446e+04 -1.25965e+05 3.15928e+04 -9.43719e+04 Temperature Pressure (bar) Constr. rmsd 3.02201e+02 3.77923e+01 1.87323e-04 DD step 1148999 load imb.: force 17.9% Step Time Lambda 1149000 22980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18592e+03 1.20534e+04 3.32891e+01 6.18791e+01 -9.11099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49350e+04 -1.51074e+04 -1.25818e+05 3.14080e+04 -9.44098e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 4.59319e+01 1.99398e-04 DD step 1149499 load imb.: force 21.9% Step Time Lambda 1149500 22990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11564e+03 1.21198e+04 3.86826e+01 7.28750e+01 -9.14582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43378e+04 -1.51716e+04 -1.25620e+05 3.12468e+04 -9.43737e+04 Temperature Pressure (bar) Constr. rmsd 2.98890e+02 -1.17950e+01 1.96472e-04 DD step 1149999 load imb.: force 21.6% Step Time Lambda 1150000 23000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20630e+03 1.22552e+04 3.83252e+01 7.53786e+01 -9.13620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52723e+04 -1.53198e+04 -1.26379e+05 3.13723e+04 -9.50066e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 1.08401e+02 1.91387e-04 DD step 1150499 load imb.: force 18.3% Step Time Lambda 1150500 23010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18949e+03 1.21884e+04 4.54617e+01 5.56170e+01 -9.15345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44531e+04 -1.52431e+04 -1.25752e+05 3.14262e+04 -9.43256e+04 Temperature Pressure (bar) Constr. rmsd 3.00607e+02 3.35302e+01 1.87925e-04 DD step 1150999 load imb.: force 18.0% Step Time Lambda 1151000 23020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03073e+03 1.22638e+04 2.36363e+01 5.07138e+01 -9.06882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52290e+04 -1.51857e+04 -1.25734e+05 3.11756e+04 -9.45584e+04 Temperature Pressure (bar) Constr. rmsd 2.98209e+02 -5.29864e+00 1.95191e-04 DD step 1151499 load imb.: force 17.4% Step Time Lambda 1151500 23030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00282e+03 1.21508e+04 2.95532e+01 6.48240e+01 -9.15370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44400e+04 -1.50999e+04 -1.25829e+05 3.08620e+04 -9.49669e+04 Temperature Pressure (bar) Constr. rmsd 2.95210e+02 -5.23618e+01 1.92109e-04 DD step 1151999 load imb.: force 20.9% Step Time Lambda 1152000 23040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08888e+03 1.22951e+04 1.91099e+01 4.30520e+01 -9.15107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48228e+04 -1.52345e+04 -1.26122e+05 3.11543e+04 -9.49676e+04 Temperature Pressure (bar) Constr. rmsd 2.98006e+02 -2.47727e+01 2.03966e-04 DD step 1152499 load imb.: force 18.2% Step Time Lambda 1152500 23050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26676e+03 1.23009e+04 2.95654e+01 8.39323e+01 -9.17705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52518e+04 -1.55113e+04 -1.26852e+05 3.19497e+04 -9.49027e+04 Temperature Pressure (bar) Constr. rmsd 3.05615e+02 -2.02765e+01 1.99593e-04 DD step 1152999 load imb.: force 19.8% Step Time Lambda 1153000 23060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20005e+03 1.24105e+04 3.71635e+01 5.74237e+01 -9.16225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50281e+04 -1.53872e+04 -1.26333e+05 3.12159e+04 -9.51168e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 2.12327e+01 2.02278e-04 DD step 1153499 load imb.: force 18.8% Step Time Lambda 1153500 23070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20392e+03 1.23354e+04 3.61684e+01 8.60098e+01 -9.10520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46629e+04 -1.53330e+04 -1.25386e+05 3.16718e+04 -9.37146e+04 Temperature Pressure (bar) Constr. rmsd 3.02956e+02 4.75121e+01 1.90941e-04 DD step 1153999 load imb.: force 20.1% Step Time Lambda 1154000 23080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24130e+03 1.19888e+04 3.57094e+01 6.01343e+01 -9.18836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39908e+04 -1.52454e+04 -1.25794e+05 3.21130e+04 -9.36809e+04 Temperature Pressure (bar) Constr. rmsd 3.07177e+02 -9.15149e+01 2.01584e-04 DD step 1154499 load imb.: force 19.9% Step Time Lambda 1154500 23090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15313e+03 1.22606e+04 3.63524e+01 6.09608e+01 -9.13247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53215e+04 -1.53284e+04 -1.26464e+05 3.10025e+04 -9.54610e+04 Temperature Pressure (bar) Constr. rmsd 2.96554e+02 8.06445e+01 1.89675e-04 DD step 1154999 load imb.: force 19.9% Step Time Lambda 1155000 23100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90220e+03 1.21009e+04 3.30470e+01 6.04896e+01 -9.11289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43602e+04 -1.50412e+04 -1.25434e+05 3.21086e+04 -9.33250e+04 Temperature Pressure (bar) Constr. rmsd 3.07135e+02 -6.18457e+01 2.04224e-04 DD step 1155499 load imb.: force 18.9% Step Time Lambda 1155500 23110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15367e+03 1.21677e+04 1.43060e+01 4.83532e+01 -9.11234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44910e+04 -1.52350e+04 -1.25465e+05 3.13743e+04 -9.40910e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 -6.11322e+01 1.94563e-04 DD step 1155999 load imb.: force 18.4% Step Time Lambda 1156000 23120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11989e+03 1.22194e+04 2.90544e+01 4.38891e+01 -9.13637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44728e+04 -1.52362e+04 -1.25660e+05 3.12769e+04 -9.43835e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 1.79342e+01 1.95714e-04 DD step 1156499 load imb.: force 21.7% Step Time Lambda 1156500 23130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97009e+03 1.24689e+04 1.76127e+01 8.14057e+01 -9.16117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52505e+04 -1.53859e+04 -1.26710e+05 3.13056e+04 -9.54045e+04 Temperature Pressure (bar) Constr. rmsd 2.99453e+02 -3.92938e+01 1.92598e-04 DD step 1156999 load imb.: force 24.1% Step Time Lambda 1157000 23140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05700e+03 1.21622e+04 3.82489e+01 5.68821e+01 -9.16462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49841e+04 -1.51986e+04 -1.26515e+05 3.11254e+04 -9.53892e+04 Temperature Pressure (bar) Constr. rmsd 2.97730e+02 3.84893e+01 1.75191e-04 DD step 1157499 load imb.: force 19.7% Step Time Lambda 1157500 23150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23430e+03 1.21933e+04 2.79396e+01 5.82285e+01 -9.12081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48634e+04 -1.52614e+04 -1.25819e+05 3.13501e+04 -9.44689e+04 Temperature Pressure (bar) Constr. rmsd 2.99879e+02 8.61762e+01 1.88479e-04 DD step 1157999 load imb.: force 20.2% Step Time Lambda 1158000 23160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07474e+03 1.23351e+04 2.36766e+01 5.98007e+01 -9.07248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49858e+04 -1.54009e+04 -1.25618e+05 3.12086e+04 -9.44097e+04 Temperature Pressure (bar) Constr. rmsd 2.98525e+02 6.09187e+01 2.00586e-04 DD step 1158499 load imb.: force 18.7% Step Time Lambda 1158500 23170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24880e+03 1.23026e+04 3.81291e+01 6.33783e+01 -9.14639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47901e+04 -1.54046e+04 -1.26006e+05 3.12836e+04 -9.47221e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 3.22776e+01 2.11223e-04 DD step 1158999 load imb.: force 20.1% Step Time Lambda 1159000 23180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03649e+03 1.19079e+04 2.57609e+01 6.80108e+01 -9.05969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48421e+04 -1.50825e+04 -1.25483e+05 3.16583e+04 -9.38251e+04 Temperature Pressure (bar) Constr. rmsd 3.02827e+02 8.02999e+01 2.04854e-04 DD step 1159499 load imb.: force 23.7% Step Time Lambda 1159500 23190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22299e+03 1.20737e+04 4.24326e+01 5.31804e+01 -9.11014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52598e+04 -1.51148e+04 -1.26084e+05 3.08484e+04 -9.52354e+04 Temperature Pressure (bar) Constr. rmsd 2.95080e+02 -4.55644e+01 1.82579e-04 DD step 1159999 load imb.: force 17.9% Step Time Lambda 1160000 23200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16911e+03 1.19834e+04 2.26149e+01 5.66165e+01 -9.15695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44661e+04 -1.51448e+04 -1.25949e+05 3.13588e+04 -9.45900e+04 Temperature Pressure (bar) Constr. rmsd 2.99962e+02 9.22582e+01 1.98831e-04 DD step 1160499 load imb.: force 16.9% Step Time Lambda 1160500 23210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16906e+03 1.22263e+04 3.93546e+01 6.81788e+01 -9.13275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46133e+04 -1.51992e+04 -1.25637e+05 3.15626e+04 -9.40745e+04 Temperature Pressure (bar) Constr. rmsd 3.01911e+02 1.43336e+00 2.08491e-04 DD step 1160999 load imb.: force 21.7% Step Time Lambda 1161000 23220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04979e+03 1.23914e+04 2.71449e+01 5.86100e+01 -9.11645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53441e+04 -1.53027e+04 -1.26284e+05 3.14706e+04 -9.48137e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 1.06415e+02 1.96604e-04 DD step 1161499 load imb.: force 19.2% Step Time Lambda 1161500 23230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02935e+03 1.23721e+04 3.98179e+01 4.95104e+01 -9.09934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51898e+04 -1.53158e+04 -1.26008e+05 3.11385e+04 -9.48696e+04 Temperature Pressure (bar) Constr. rmsd 2.97855e+02 -8.08421e+00 1.93515e-04 DD step 1161999 load imb.: force 20.8% Step Time Lambda 1162000 23240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14715e+03 1.21152e+04 3.91886e+01 5.74005e+01 -9.06681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50252e+04 -1.52936e+04 -1.25628e+05 3.15946e+04 -9.40334e+04 Temperature Pressure (bar) Constr. rmsd 3.02217e+02 -4.94665e+00 2.00953e-04 DD step 1162499 load imb.: force 22.4% Step Time Lambda 1162500 23250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12322e+03 1.23491e+04 3.02980e+01 4.99770e+01 -9.12830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49990e+04 -1.53289e+04 -1.26058e+05 3.15299e+04 -9.45283e+04 Temperature Pressure (bar) Constr. rmsd 3.01599e+02 4.20406e+01 2.05667e-04 DD step 1162999 load imb.: force 19.6% Step Time Lambda 1163000 23260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10494e+03 1.20540e+04 4.31652e+01 6.26168e+01 -9.13641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47607e+04 -1.52015e+04 -1.26062e+05 3.12365e+04 -9.48251e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 3.70431e+01 1.95841e-04 DD step 1163499 load imb.: force 21.6% Step Time Lambda 1163500 23270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11005e+03 1.22848e+04 2.43069e+01 6.46897e+01 -9.13987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48381e+04 -1.52639e+04 -1.26017e+05 3.14893e+04 -9.45276e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 3.05350e+01 2.05435e-04 DD step 1163999 load imb.: force 18.7% Step Time Lambda 1164000 23280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29285e+03 1.21484e+04 3.02204e+01 5.32338e+01 -9.12787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55770e+04 -1.51803e+04 -1.26511e+05 3.14049e+04 -9.51064e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 1.44445e+02 1.86807e-04 DD step 1164499 load imb.: force 20.2% Step Time Lambda 1164500 23290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10090e+03 1.22566e+04 1.88247e+01 5.41786e+01 -9.16142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49410e+04 -1.52011e+04 -1.26326e+05 3.17105e+04 -9.46152e+04 Temperature Pressure (bar) Constr. rmsd 3.03327e+02 -1.73141e+01 1.94232e-04 DD step 1164999 load imb.: force 19.4% Step Time Lambda 1165000 23300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00285e+03 1.20546e+04 1.64069e+01 4.78094e+01 -9.12967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43712e+04 -1.50549e+04 -1.25601e+05 3.13523e+04 -9.42489e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 -3.87567e+01 1.88119e-04 DD step 1165499 load imb.: force 21.7% Step Time Lambda 1165500 23310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04611e+03 1.22115e+04 3.29707e+01 7.58311e+01 -9.16894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47625e+04 -1.52171e+04 -1.26303e+05 3.17190e+04 -9.45835e+04 Temperature Pressure (bar) Constr. rmsd 3.03408e+02 1.50597e+01 1.91927e-04 DD step 1165999 load imb.: force 18.6% Step Time Lambda 1166000 23320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05468e+03 1.23776e+04 2.69627e+01 5.78484e+01 -9.12122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53079e+04 -1.54654e+04 -1.26468e+05 3.10277e+04 -9.54408e+04 Temperature Pressure (bar) Constr. rmsd 2.96795e+02 4.99962e+01 1.83383e-04 DD step 1166499 load imb.: force 20.0% Step Time Lambda 1166500 23330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94580e+03 1.22693e+04 2.24708e+01 4.59311e+01 -9.13920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48072e+04 -1.52618e+04 -1.26178e+05 3.14307e+04 -9.47469e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 8.89000e+00 2.00168e-04 DD step 1166999 load imb.: force 18.3% Step Time Lambda 1167000 23340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17248e+03 1.22762e+04 1.72561e+01 6.60373e+01 -9.16502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48828e+04 -1.53913e+04 -1.26392e+05 3.12054e+04 -9.51870e+04 Temperature Pressure (bar) Constr. rmsd 2.98495e+02 -1.35553e+02 1.94874e-04 DD step 1167499 load imb.: force 23.0% Step Time Lambda 1167500 23350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00044e+03 1.22110e+04 2.63783e+01 5.30785e+01 -9.15680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45365e+04 -1.51300e+04 -1.25944e+05 3.17813e+04 -9.41622e+04 Temperature Pressure (bar) Constr. rmsd 3.04004e+02 -6.54598e+00 1.97924e-04 DD step 1167999 load imb.: force 16.7% Step Time Lambda 1168000 23360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08337e+03 1.24503e+04 3.13672e+01 4.59994e+01 -9.07194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52180e+04 -1.55035e+04 -1.25830e+05 3.11014e+04 -9.47285e+04 Temperature Pressure (bar) Constr. rmsd 2.97500e+02 -4.18511e+01 1.89651e-04 DD step 1168499 load imb.: force 23.4% Step Time Lambda 1168500 23370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96515e+03 1.23705e+04 2.30441e+01 4.23611e+01 -9.09810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48376e+04 -1.53377e+04 -1.25755e+05 3.13827e+04 -9.43726e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 -8.38143e+01 1.91336e-04 DD step 1168999 load imb.: force 24.6% Step Time Lambda 1169000 23380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13563e+03 1.22801e+04 3.19517e+01 7.01008e+01 -9.16480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47362e+04 -1.52506e+04 -1.26117e+05 3.20730e+04 -9.40439e+04 Temperature Pressure (bar) Constr. rmsd 3.06794e+02 -5.32210e+00 2.05212e-04 DD step 1169499 load imb.: force 18.5% Step Time Lambda 1169500 23390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19006e+03 1.22892e+04 2.78188e+01 7.33041e+01 -9.07828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47326e+04 -1.53420e+04 -1.25277e+05 3.12649e+04 -9.40123e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 9.44266e+01 2.08234e-04 DD step 1169999 load imb.: force 22.3% Step Time Lambda 1170000 23400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28140e+03 1.21620e+04 3.13651e+01 8.78153e+01 -9.15529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39596e+04 -1.51857e+04 -1.25136e+05 3.06365e+04 -9.44991e+04 Temperature Pressure (bar) Constr. rmsd 2.93053e+02 2.09914e+01 1.80442e-04 DD step 1170499 load imb.: force 19.2% Step Time Lambda 1170500 23410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10003e+03 1.23550e+04 3.29409e+01 4.26189e+01 -9.15229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47223e+04 -1.52994e+04 -1.26014e+05 3.14678e+04 -9.45462e+04 Temperature Pressure (bar) Constr. rmsd 3.01005e+02 5.03860e+00 2.07257e-04 DD step 1170999 load imb.: force 21.2% Step Time Lambda 1171000 23420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16127e+03 1.23039e+04 4.12789e+01 5.67458e+01 -9.16440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53590e+04 -1.52704e+04 -1.26710e+05 3.14296e+04 -9.52806e+04 Temperature Pressure (bar) Constr. rmsd 3.00640e+02 5.77564e+01 2.03890e-04 DD step 1171499 load imb.: force 24.1% Step Time Lambda 1171500 23430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96592e+03 1.22262e+04 3.70789e+01 7.74214e+01 -9.09661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55497e+04 -1.53562e+04 -1.26565e+05 3.13771e+04 -9.51883e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 2.93555e+01 1.98257e-04 DD step 1171999 load imb.: force 20.3% Step Time Lambda 1172000 23440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14063e+03 1.21358e+04 3.04593e+01 5.81471e+01 -9.11307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52806e+04 -1.53074e+04 -1.26354e+05 3.14877e+04 -9.48659e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 8.64875e+00 1.89594e-04 DD step 1172499 load imb.: force 19.3% Step Time Lambda 1172500 23450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95914e+03 1.23402e+04 3.45255e+01 6.44708e+01 -9.16515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46445e+04 -1.51709e+04 -1.26068e+05 3.10747e+04 -9.49938e+04 Temperature Pressure (bar) Constr. rmsd 2.97245e+02 -4.52845e+01 1.99607e-04 DD step 1172999 load imb.: force 21.9% Step Time Lambda 1173000 23460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05048e+03 1.22331e+04 2.33543e+01 6.64745e+01 -9.14250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48946e+04 -1.52813e+04 -1.26227e+05 3.14937e+04 -9.47337e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 -1.41939e+01 2.04266e-04 DD step 1173499 load imb.: force 18.5% Step Time Lambda 1173500 23470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06238e+03 1.20346e+04 2.71846e+01 7.61696e+01 -9.16301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44532e+04 -1.50252e+04 -1.25908e+05 3.10631e+04 -9.48451e+04 Temperature Pressure (bar) Constr. rmsd 2.97133e+02 3.87925e+01 2.01309e-04 DD step 1173999 load imb.: force 17.8% Step Time Lambda 1174000 23480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32397e+03 1.22945e+04 2.90847e+01 4.31387e+01 -9.06680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54603e+04 -1.54426e+04 -1.25880e+05 3.16563e+04 -9.42240e+04 Temperature Pressure (bar) Constr. rmsd 3.02808e+02 1.09584e+02 1.89566e-04 DD step 1174499 load imb.: force 16.7% Step Time Lambda 1174500 23490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18937e+03 1.20289e+04 3.13947e+01 6.34799e+01 -9.13800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43544e+04 -1.53118e+04 -1.25733e+05 3.11687e+04 -9.45643e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 4.31528e+01 1.94170e-04 DD step 1174999 load imb.: force 21.2% Step Time Lambda 1175000 23500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11071e+03 1.20318e+04 2.12861e+01 4.58266e+01 -9.10987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39248e+04 -1.51212e+04 -1.24935e+05 3.12065e+04 -9.37286e+04 Temperature Pressure (bar) Constr. rmsd 2.98505e+02 9.88372e+00 1.98708e-04 DD step 1175499 load imb.: force 20.1% Step Time Lambda 1175500 23510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03578e+03 1.22128e+04 2.48193e+01 7.53706e+01 -9.14251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46334e+04 -1.51703e+04 -1.25880e+05 3.13737e+04 -9.45063e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 1.99297e+01 1.93228e-04 DD step 1175999 load imb.: force 24.4% Step Time Lambda 1176000 23520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17577e+03 1.22215e+04 2.38971e+01 8.51950e+01 -9.12028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47069e+04 -1.53105e+04 -1.25714e+05 3.11099e+04 -9.46039e+04 Temperature Pressure (bar) Constr. rmsd 2.97582e+02 5.91584e+00 1.97179e-04 DD step 1176499 load imb.: force 20.0% Step Time Lambda 1176500 23530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97765e+03 1.20721e+04 2.86596e+01 5.95230e+01 -9.10923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48236e+04 -1.52512e+04 -1.26029e+05 3.14269e+04 -9.46023e+04 Temperature Pressure (bar) Constr. rmsd 3.00614e+02 1.73124e+00 1.92189e-04 DD step 1176999 load imb.: force 19.1% Step Time Lambda 1177000 23540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15543e+03 1.23662e+04 3.11329e+01 7.25264e+01 -9.11894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50434e+04 -1.55104e+04 -1.26118e+05 3.08882e+04 -9.52298e+04 Temperature Pressure (bar) Constr. rmsd 2.95460e+02 -7.40933e+01 1.81348e-04 DD step 1177499 load imb.: force 22.6% Step Time Lambda 1177500 23550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00288e+03 1.24997e+04 2.58443e+01 6.89787e+01 -9.07300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53207e+04 -1.54256e+04 -1.25879e+05 3.09692e+04 -9.49097e+04 Temperature Pressure (bar) Constr. rmsd 2.96236e+02 -5.27951e+00 1.89511e-04 DD step 1177999 load imb.: force 19.7% Step Time Lambda 1178000 23560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.70096e+03 1.24174e+04 2.86160e+01 5.41420e+01 -9.10848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45671e+04 -1.51182e+04 -1.25569e+05 3.12678e+04 -9.43011e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 -1.86945e+01 1.91638e-04 DD step 1178499 load imb.: force 25.9% Step Time Lambda 1178500 23570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91483e+03 1.20436e+04 3.78839e+01 5.45144e+01 -9.09739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39929e+04 -1.51543e+04 -1.25070e+05 3.13709e+04 -9.36994e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 1.52691e+00 1.88299e-04 DD step 1178999 load imb.: force 18.9% Step Time Lambda 1179000 23580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17551e+03 1.23172e+04 3.39845e+01 6.53824e+01 -9.04655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52419e+04 -1.52566e+04 -1.25372e+05 3.16939e+04 -9.36781e+04 Temperature Pressure (bar) Constr. rmsd 3.03168e+02 -6.46005e+00 2.05218e-04 DD step 1179499 load imb.: force 19.4% Step Time Lambda 1179500 23590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22919e+03 1.23694e+04 2.63952e+01 5.13337e+01 -9.16086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48278e+04 -1.53776e+04 -1.26138e+05 3.14451e+04 -9.46925e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 3.67474e+01 1.99732e-04 DD step 1179999 load imb.: force 20.6% Step Time Lambda 1180000 23600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86042e+03 1.24753e+04 2.73839e+01 6.08876e+01 -9.10102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58160e+04 -1.52728e+04 -1.26675e+05 3.16607e+04 -9.50143e+04 Temperature Pressure (bar) Constr. rmsd 3.02850e+02 1.34096e+02 2.01395e-04 DD step 1180499 load imb.: force 21.9% Step Time Lambda 1180500 23610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00640e+03 1.22121e+04 2.78819e+01 6.26847e+01 -9.10373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45958e+04 -1.52512e+04 -1.25575e+05 3.15071e+04 -9.40681e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 8.91209e+01 2.01457e-04 DD step 1180999 load imb.: force 20.4% Step Time Lambda 1181000 23620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24067e+03 1.21375e+04 2.85580e+01 8.54839e+01 -9.07986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43094e+04 -1.52135e+04 -1.24829e+05 3.17595e+04 -9.30699e+04 Temperature Pressure (bar) Constr. rmsd 3.03795e+02 -8.37258e+01 2.02412e-04 DD step 1181499 load imb.: force 18.5% Step Time Lambda 1181500 23630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22716e+03 1.23653e+04 3.50610e+01 7.06269e+01 -9.08034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46738e+04 -1.52941e+04 -1.25073e+05 3.12346e+04 -9.38387e+04 Temperature Pressure (bar) Constr. rmsd 2.98774e+02 -3.30965e+01 2.02516e-04 DD step 1181999 load imb.: force 23.7% Step Time Lambda 1182000 23640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00978e+03 1.20065e+04 1.76473e+01 4.07946e+01 -9.07205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48242e+04 -1.51742e+04 -1.25644e+05 3.16896e+04 -9.39545e+04 Temperature Pressure (bar) Constr. rmsd 3.03126e+02 4.71019e+01 2.00807e-04 DD step 1182499 load imb.: force 19.1% Step Time Lambda 1182500 23650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04403e+03 1.21919e+04 2.82700e+01 7.76304e+01 -9.11554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42374e+04 -1.51689e+04 -1.25220e+05 3.15779e+04 -9.36421e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 -3.19144e+01 1.98980e-04 DD step 1182999 load imb.: force 21.9% Step Time Lambda 1183000 23660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03761e+03 1.22874e+04 1.92300e+01 6.72167e+01 -9.11556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49789e+04 -1.51341e+04 -1.25857e+05 3.12968e+04 -9.45604e+04 Temperature Pressure (bar) Constr. rmsd 2.99369e+02 9.48154e+00 2.01012e-04 DD step 1183499 load imb.: force 21.7% Step Time Lambda 1183500 23670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99222e+03 1.23138e+04 2.77264e+01 5.17992e+01 -9.06447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49431e+04 -1.53021e+04 -1.25504e+05 3.13831e+04 -9.41212e+04 Temperature Pressure (bar) Constr. rmsd 3.00194e+02 -3.69355e+01 1.91100e-04 DD step 1183999 load imb.: force 18.7% Step Time Lambda 1184000 23680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05816e+03 1.23492e+04 6.27232e+01 5.17687e+01 -9.10924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51247e+04 -1.52836e+04 -1.25979e+05 3.15012e+04 -9.44776e+04 Temperature Pressure (bar) Constr. rmsd 3.01324e+02 1.66040e-01 1.96121e-04 DD step 1184499 load imb.: force 19.2% Step Time Lambda 1184500 23690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13624e+03 1.23025e+04 3.39232e+01 3.96424e+01 -9.12436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50343e+04 -1.53181e+04 -1.26084e+05 3.09738e+04 -9.51099e+04 Temperature Pressure (bar) Constr. rmsd 2.96279e+02 -1.28308e+01 1.91788e-04 DD step 1184999 load imb.: force 19.6% Step Time Lambda 1185000 23700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99517e+03 1.21318e+04 2.48772e+01 4.28442e+01 -9.12556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46187e+04 -1.51963e+04 -1.25876e+05 3.12668e+04 -9.46091e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 -6.25681e+01 2.02578e-04 DD step 1185499 load imb.: force 18.9% Step Time Lambda 1185500 23710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03421e+03 1.22888e+04 1.98755e+01 5.86396e+01 -9.15980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44727e+04 -1.51583e+04 -1.25827e+05 3.12504e+04 -9.45771e+04 Temperature Pressure (bar) Constr. rmsd 2.98925e+02 6.28356e+00 1.90740e-04 DD step 1185999 load imb.: force 22.2% Step Time Lambda 1186000 23720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01740e+03 1.22084e+04 2.73873e+01 4.82505e+01 -9.13471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52088e+04 -1.52968e+04 -1.26551e+05 3.12183e+04 -9.53329e+04 Temperature Pressure (bar) Constr. rmsd 2.98618e+02 4.84168e+01 1.93380e-04 DD step 1186499 load imb.: force 18.9% Step Time Lambda 1186500 23730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00965e+03 1.19339e+04 2.73662e+01 3.63403e+01 -9.09460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42489e+04 -1.50354e+04 -1.25223e+05 3.16281e+04 -9.35949e+04 Temperature Pressure (bar) Constr. rmsd 3.02538e+02 4.14659e+01 1.94862e-04 DD step 1186999 load imb.: force 16.4% Step Time Lambda 1187000 23740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01663e+03 1.23129e+04 2.89504e+01 4.86046e+01 -9.12668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49659e+04 -1.52935e+04 -1.26119e+05 3.13376e+04 -9.47814e+04 Temperature Pressure (bar) Constr. rmsd 2.99759e+02 1.88345e+01 1.92643e-04 DD step 1187499 load imb.: force 19.8% Step Time Lambda 1187500 23750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96223e+03 1.24106e+04 2.28467e+01 4.71916e+01 -9.16652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53037e+04 -1.53148e+04 -1.26841e+05 3.15718e+04 -9.52691e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 -1.41928e+00 1.93978e-04 DD step 1187999 load imb.: force 20.7% Step Time Lambda 1188000 23760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25265e+03 1.21344e+04 3.36569e+01 7.14063e+01 -9.12142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46357e+04 -1.50470e+04 -1.25405e+05 3.12213e+04 -9.41835e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 -2.66554e+00 1.93227e-04 DD step 1188499 load imb.: force 17.8% Step Time Lambda 1188500 23770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07737e+03 1.22500e+04 3.70847e+01 5.93368e+01 -9.10108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56266e+04 -1.52721e+04 -1.26486e+05 3.06763e+04 -9.58094e+04 Temperature Pressure (bar) Constr. rmsd 2.93434e+02 6.02559e+01 1.91228e-04 DD step 1188999 load imb.: force 19.3% Step Time Lambda 1189000 23780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10046e+03 1.22050e+04 2.33052e+01 7.56651e+01 -9.10811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51303e+04 -1.52406e+04 -1.26048e+05 3.13684e+04 -9.46792e+04 Temperature Pressure (bar) Constr. rmsd 3.00054e+02 -4.78952e+01 2.01195e-04 DD step 1189499 load imb.: force 19.4% Step Time Lambda 1189500 23790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07192e+03 1.22197e+04 2.51719e+01 7.10343e+01 -9.12735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44404e+04 -1.52068e+04 -1.25533e+05 3.16630e+04 -9.38700e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 -9.73682e+00 2.06572e-04 DD step 1189999 load imb.: force 20.7% Step Time Lambda 1190000 23800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13860e+03 1.21301e+04 4.19478e+01 4.62909e+01 -9.17233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43336e+04 -1.52578e+04 -1.25958e+05 3.12827e+04 -9.46751e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 -3.97176e+01 1.90305e-04 DD step 1190499 load imb.: force 22.3% Step Time Lambda 1190500 23810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13851e+03 1.21758e+04 3.00155e+01 1.02399e+02 -9.12944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46182e+04 -1.52762e+04 -1.25742e+05 3.12244e+04 -9.45176e+04 Temperature Pressure (bar) Constr. rmsd 2.98676e+02 -3.73929e+01 1.99470e-04 DD step 1190999 load imb.: force 18.7% Step Time Lambda 1191000 23820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01517e+03 1.23389e+04 2.04071e+01 7.96040e+01 -9.11415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49240e+04 -1.53414e+04 -1.25953e+05 3.09115e+04 -9.50413e+04 Temperature Pressure (bar) Constr. rmsd 2.95684e+02 -3.39125e+01 1.90174e-04 DD step 1191499 load imb.: force 18.0% Step Time Lambda 1191500 23830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14743e+03 1.22063e+04 3.79040e+01 8.36017e+01 -9.08712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52694e+04 -1.51722e+04 -1.25837e+05 3.06862e+04 -9.51513e+04 Temperature Pressure (bar) Constr. rmsd 2.93529e+02 -1.11812e+01 1.91381e-04 DD step 1191999 load imb.: force 18.6% Step Time Lambda 1192000 23840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13179e+03 1.22628e+04 3.78375e+01 4.91686e+01 -9.09984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50589e+04 -1.52850e+04 -1.25861e+05 3.14358e+04 -9.44249e+04 Temperature Pressure (bar) Constr. rmsd 3.00699e+02 -6.29132e-01 2.01922e-04 DD step 1192499 load imb.: force 21.2% Step Time Lambda 1192500 23850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01693e+03 1.21774e+04 2.70030e+01 6.75337e+01 -9.11237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42129e+04 -1.53140e+04 -1.25362e+05 3.20784e+04 -9.32835e+04 Temperature Pressure (bar) Constr. rmsd 3.06845e+02 -8.09106e+01 2.05560e-04 DD step 1192999 load imb.: force 24.0% Step Time Lambda 1193000 23860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19013e+03 1.25285e+04 3.89349e+01 5.04326e+01 -9.09510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54164e+04 -1.54798e+04 -1.26039e+05 3.13554e+04 -9.46838e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 3.86022e+01 2.01888e-04 DD step 1193499 load imb.: force 20.3% Step Time Lambda 1193500 23870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94445e+03 1.22280e+04 3.47262e+01 7.26106e+01 -9.02628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51271e+04 -1.51393e+04 -1.25249e+05 3.15794e+04 -9.36699e+04 Temperature Pressure (bar) Constr. rmsd 3.02073e+02 -8.14431e+00 1.97753e-04 DD step 1193999 load imb.: force 18.6% Step Time Lambda 1194000 23880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19150e+03 1.22632e+04 2.70250e+01 7.26683e+01 -9.17284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46670e+04 -1.53641e+04 -1.26205e+05 3.16796e+04 -9.45255e+04 Temperature Pressure (bar) Constr. rmsd 3.03030e+02 9.90785e+01 1.85813e-04 DD step 1194499 load imb.: force 21.8% Step Time Lambda 1194500 23890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09285e+03 1.22265e+04 2.86698e+01 5.23517e+01 -9.15470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44430e+04 -1.51561e+04 -1.25746e+05 3.11995e+04 -9.45462e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 -1.16136e+01 1.96766e-04 DD step 1194999 load imb.: force 18.8% Step Time Lambda 1195000 23900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13841e+03 1.22470e+04 2.42352e+01 6.61292e+01 -9.15962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44735e+04 -1.53043e+04 -1.25898e+05 3.15707e+04 -9.43277e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 -2.34132e+01 1.96582e-04 DD step 1195499 load imb.: force 20.6% Step Time Lambda 1195500 23910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93110e+03 1.21122e+04 3.89493e+01 3.83902e+01 -9.08131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47316e+04 -1.51016e+04 -1.25526e+05 3.14321e+04 -9.40937e+04 Temperature Pressure (bar) Constr. rmsd 3.00663e+02 -9.99498e+00 1.88332e-04 DD step 1195999 load imb.: force 19.6% Step Time Lambda 1196000 23920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88116e+03 1.23788e+04 1.75969e+01 5.73607e+01 -9.10561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48528e+04 -1.53158e+04 -1.25890e+05 3.13189e+04 -9.45709e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 -3.14698e+01 1.96400e-04 DD step 1196499 load imb.: force 18.0% Step Time Lambda 1196500 23930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07072e+03 1.22431e+04 1.74568e+01 4.38529e+01 -9.08935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48185e+04 -1.51502e+04 -1.25487e+05 3.14171e+04 -9.40700e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 6.15653e+01 1.96904e-04 DD step 1196999 load imb.: force 20.1% Step Time Lambda 1197000 23940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13402e+03 1.23857e+04 3.51903e+01 6.48233e+01 -9.12434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48258e+04 -1.53150e+04 -1.25764e+05 3.08829e+04 -9.48815e+04 Temperature Pressure (bar) Constr. rmsd 2.95410e+02 -6.67473e+01 1.95416e-04 DD step 1197499 load imb.: force 21.8% Step Time Lambda 1197500 23950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14617e+03 1.22353e+04 3.46419e+01 5.80966e+01 -9.12056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51254e+04 -1.52452e+04 -1.26102e+05 3.16548e+04 -9.44472e+04 Temperature Pressure (bar) Constr. rmsd 3.02794e+02 1.65644e+01 1.99683e-04 DD step 1197999 load imb.: force 19.6% Step Time Lambda 1198000 23960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07940e+03 1.22673e+04 3.50530e+01 6.52350e+01 -9.08745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44802e+04 -1.52834e+04 -1.25191e+05 3.15237e+04 -9.36675e+04 Temperature Pressure (bar) Constr. rmsd 3.01539e+02 -2.32898e+01 2.00002e-04 DD step 1198499 load imb.: force 20.3% Step Time Lambda 1198500 23970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11895e+03 1.23591e+04 3.50881e+01 4.60317e+01 -9.13348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49451e+04 -1.53444e+04 -1.26065e+05 3.14209e+04 -9.46443e+04 Temperature Pressure (bar) Constr. rmsd 3.00556e+02 1.55534e+01 1.92268e-04 DD step 1198999 load imb.: force 17.7% Step Time Lambda 1199000 23980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13666e+03 1.21616e+04 2.57525e+01 5.12954e+01 -9.12371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42542e+04 -1.52549e+04 -1.25371e+05 3.12728e+04 -9.40982e+04 Temperature Pressure (bar) Constr. rmsd 2.99139e+02 -3.71609e+01 2.04269e-04 DD step 1199499 load imb.: force 19.3% Step Time Lambda 1199500 23990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13561e+03 1.21516e+04 4.71291e+01 5.07190e+01 -9.12904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45084e+04 -1.51418e+04 -1.25556e+05 3.17780e+04 -9.37775e+04 Temperature Pressure (bar) Constr. rmsd 3.03972e+02 -7.85510e+01 1.86721e-04 DD step 1199999 load imb.: force 19.5% Step Time Lambda 1200000 24000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32606e+03 1.23945e+04 3.48235e+01 4.06650e+01 -9.11206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55331e+04 -1.54838e+04 -1.26342e+05 3.14145e+04 -9.49270e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 5.66168e+00 2.00330e-04 DD step 1200499 load imb.: force 19.6% Step Time Lambda 1200500 24010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27446e+03 1.22880e+04 2.82389e+01 5.36973e+01 -9.16993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45254e+04 -1.52548e+04 -1.25835e+05 3.13163e+04 -9.45188e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 -3.52427e+00 1.93126e-04 DD step 1200999 load imb.: force 22.4% Step Time Lambda 1201000 24020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26924e+03 1.24707e+04 3.45957e+01 5.74872e+01 -9.10532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54644e+04 -1.55434e+04 -1.26229e+05 3.16470e+04 -9.45819e+04 Temperature Pressure (bar) Constr. rmsd 3.02719e+02 -3.79201e+01 1.95834e-04 DD step 1201499 load imb.: force 19.1% Step Time Lambda 1201500 24030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16674e+03 1.21800e+04 4.46208e+01 8.56365e+01 -9.16232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50014e+04 -1.52840e+04 -1.26432e+05 3.12350e+04 -9.51966e+04 Temperature Pressure (bar) Constr. rmsd 2.98778e+02 1.47632e-01 1.85844e-04 DD step 1201999 load imb.: force 21.8% Step Time Lambda 1202000 24040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11729e+03 1.21279e+04 1.70009e+01 5.83009e+01 -9.09787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50252e+04 -1.52300e+04 -1.25913e+05 3.16949e+04 -9.42186e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 1.29637e+01 1.90599e-04 DD step 1202499 load imb.: force 17.7% Step Time Lambda 1202500 24050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01553e+03 1.22169e+04 3.51529e+01 8.72945e+01 -9.10552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47833e+04 -1.53298e+04 -1.25813e+05 3.15658e+04 -9.42476e+04 Temperature Pressure (bar) Constr. rmsd 3.01942e+02 3.61665e+00 1.97643e-04 DD step 1202999 load imb.: force 18.3% Step Time Lambda 1203000 24060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13220e+03 1.23339e+04 3.02628e+01 6.43765e+01 -9.07995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51779e+04 -1.52592e+04 -1.25676e+05 3.13413e+04 -9.43346e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 7.35594e+01 1.91505e-04 DD step 1203499 load imb.: force 20.2% Step Time Lambda 1203500 24070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05805e+03 1.22549e+04 3.89359e+01 5.24749e+01 -9.16464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46309e+04 -1.52389e+04 -1.26112e+05 3.15080e+04 -9.46038e+04 Temperature Pressure (bar) Constr. rmsd 3.01389e+02 -6.01582e+01 1.96176e-04 DD step 1203999 load imb.: force 18.6% Step Time Lambda 1204000 24080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20340e+03 1.21600e+04 3.48749e+01 4.60866e+01 -9.13650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50563e+04 -1.52616e+04 -1.26239e+05 3.11023e+04 -9.51363e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 1.56486e+01 2.01956e-04 DD step 1204499 load imb.: force 20.9% Step Time Lambda 1204500 24090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88648e+03 1.23095e+04 2.91412e+01 5.00668e+01 -9.07392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54371e+04 -1.54116e+04 -1.26313e+05 3.11991e+04 -9.51135e+04 Temperature Pressure (bar) Constr. rmsd 2.98435e+02 3.88218e+01 1.94423e-04 DD step 1204999 load imb.: force 20.8% Step Time Lambda 1205000 24100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92827e+03 1.20570e+04 4.47540e+01 6.14969e+01 -9.10216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49853e+04 -1.51335e+04 -1.26049e+05 3.11083e+04 -9.49405e+04 Temperature Pressure (bar) Constr. rmsd 2.97566e+02 3.41563e-01 1.94449e-04 DD step 1205499 load imb.: force 20.0% Step Time Lambda 1205500 24110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79599e+03 1.20638e+04 3.69677e+01 4.68530e+01 -9.14187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44925e+04 -1.49512e+04 -1.25919e+05 3.19208e+04 -9.39978e+04 Temperature Pressure (bar) Constr. rmsd 3.05338e+02 -4.70617e+01 1.93893e-04 DD step 1205999 load imb.: force 23.4% Step Time Lambda 1206000 24120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99512e+03 1.23722e+04 2.71123e+01 5.76503e+01 -9.09451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51015e+04 -1.54474e+04 -1.26042e+05 3.13842e+04 -9.46576e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 -1.01929e+02 1.89469e-04 DD step 1206499 load imb.: force 21.4% Step Time Lambda 1206500 24130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19047e+03 1.21856e+04 5.31722e+01 8.21452e+01 -9.09335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43723e+04 -1.52645e+04 -1.25059e+05 3.14146e+04 -9.36442e+04 Temperature Pressure (bar) Constr. rmsd 3.00496e+02 9.22359e+00 1.85621e-04 DD step 1206999 load imb.: force 18.6% Step Time Lambda 1207000 24140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05389e+03 1.22220e+04 2.69764e+01 5.92654e+01 -9.14818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49325e+04 -1.52548e+04 -1.26307e+05 3.15740e+04 -9.47330e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 9.40812e+01 2.01020e-04 DD step 1207499 load imb.: force 18.2% Step Time Lambda 1207500 24150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15574e+03 1.23201e+04 3.44475e+01 6.44176e+01 -9.13770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52123e+04 -1.54293e+04 -1.26444e+05 3.11441e+04 -9.52998e+04 Temperature Pressure (bar) Constr. rmsd 2.97909e+02 -1.40197e+01 1.89615e-04 DD step 1207999 load imb.: force 20.2% Step Time Lambda 1208000 24160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09267e+03 1.22813e+04 3.60654e+01 4.54354e+01 -9.12162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46016e+04 -1.53216e+04 -1.25684e+05 3.12816e+04 -9.44022e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 -6.14086e+01 2.01845e-04 DD step 1208499 load imb.: force 20.8% Step Time Lambda 1208500 24170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96452e+03 1.19985e+04 3.21972e+01 7.31449e+01 -9.19287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44266e+04 -1.52120e+04 -1.26499e+05 3.13480e+04 -9.51509e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 -9.82694e+00 1.98086e-04 DD step 1208999 load imb.: force 22.2% Step Time Lambda 1209000 24180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91809e+03 1.24034e+04 2.75183e+01 7.55513e+01 -9.14755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46019e+04 -1.51973e+04 -1.25850e+05 3.09481e+04 -9.49020e+04 Temperature Pressure (bar) Constr. rmsd 2.96034e+02 -7.97763e+01 1.87435e-04 DD step 1209499 load imb.: force 20.0% Step Time Lambda 1209500 24190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21762e+03 1.20299e+04 2.71900e+01 6.31271e+01 -9.11528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40777e+04 -1.52610e+04 -1.25154e+05 3.11639e+04 -9.39898e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 -3.28680e+00 1.94286e-04 DD step 1209999 load imb.: force 17.8% Step Time Lambda 1210000 24200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29348e+03 1.22628e+04 3.14960e+01 5.50050e+01 -9.12566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46011e+04 -1.52893e+04 -1.25504e+05 3.10978e+04 -9.44065e+04 Temperature Pressure (bar) Constr. rmsd 2.97466e+02 -3.53873e+01 1.98196e-04 DD step 1210499 load imb.: force 20.5% Step Time Lambda 1210500 24210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93607e+03 1.21069e+04 2.63931e+01 6.24396e+01 -9.19613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44637e+04 -1.51443e+04 -1.26438e+05 3.20336e+04 -9.44040e+04 Temperature Pressure (bar) Constr. rmsd 3.06417e+02 3.26474e+00 1.99594e-04 DD step 1210999 load imb.: force 21.5% Step Time Lambda 1211000 24220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24575e+03 1.24175e+04 2.23551e+01 3.42229e+01 -9.15777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48138e+04 -1.52893e+04 -1.25961e+05 3.18292e+04 -9.41318e+04 Temperature Pressure (bar) Constr. rmsd 3.04462e+02 1.75363e+01 2.05546e-04 DD step 1211499 load imb.: force 22.3% Step Time Lambda 1211500 24230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09535e+03 1.22831e+04 2.54342e+01 6.55858e+01 -9.10058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48892e+04 -1.52833e+04 -1.25709e+05 3.13124e+04 -9.43964e+04 Temperature Pressure (bar) Constr. rmsd 2.99518e+02 3.76165e+01 1.79317e-04 DD step 1211999 load imb.: force 19.3% Step Time Lambda 1212000 24240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10941e+03 1.22227e+04 3.14316e+01 6.09733e+01 -9.09561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51516e+04 -1.53452e+04 -1.26028e+05 3.12360e+04 -9.47923e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 -5.55304e+01 1.97572e-04 DD step 1212499 load imb.: force 19.6% Step Time Lambda 1212500 24250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13768e+03 1.22022e+04 4.32430e+01 6.61188e+01 -9.12205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50910e+04 -1.53975e+04 -1.26260e+05 3.11716e+04 -9.50882e+04 Temperature Pressure (bar) Constr. rmsd 2.98171e+02 -1.27242e+00 1.97016e-04 DD step 1212999 load imb.: force 19.3% Step Time Lambda 1213000 24260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11019e+03 1.21287e+04 2.67579e+01 6.56834e+01 -9.16950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43365e+04 -1.52271e+04 -1.25927e+05 3.13688e+04 -9.45586e+04 Temperature Pressure (bar) Constr. rmsd 3.00058e+02 -6.73694e+01 1.99211e-04 DD step 1213499 load imb.: force 19.2% Step Time Lambda 1213500 24270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31241e+03 1.24249e+04 3.22779e+01 8.27962e+01 -9.14244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52859e+04 -1.53110e+04 -1.26169e+05 3.16819e+04 -9.44870e+04 Temperature Pressure (bar) Constr. rmsd 3.03053e+02 -3.52338e+01 2.00160e-04 DD step 1213999 load imb.: force 19.2% Step Time Lambda 1214000 24280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07430e+03 1.22898e+04 2.80885e+01 7.58124e+01 -9.15989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49000e+04 -1.52521e+04 -1.26283e+05 3.17920e+04 -9.44909e+04 Temperature Pressure (bar) Constr. rmsd 3.04106e+02 -1.66947e+01 1.92785e-04 DD step 1214499 load imb.: force 23.2% Step Time Lambda 1214500 24290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10632e+03 1.23850e+04 4.04929e+01 6.10870e+01 -9.15334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49422e+04 -1.52132e+04 -1.26096e+05 3.20481e+04 -9.40477e+04 Temperature Pressure (bar) Constr. rmsd 3.06556e+02 6.53884e+01 2.05898e-04 DD step 1214999 load imb.: force 20.0% Step Time Lambda 1215000 24300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06682e+03 1.22740e+04 3.77483e+01 7.20618e+01 -9.14345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51859e+04 -1.52359e+04 -1.26406e+05 3.13489e+04 -9.50566e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 -1.38163e+01 1.90954e-04 DD step 1215499 load imb.: force 18.2% Step Time Lambda 1215500 24310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98771e+03 1.22178e+04 4.32401e+01 4.34635e+01 -9.11981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48248e+04 -1.52254e+04 -1.25956e+05 3.09171e+04 -9.50390e+04 Temperature Pressure (bar) Constr. rmsd 2.95738e+02 4.31490e+01 1.93156e-04 DD step 1215999 load imb.: force 18.8% Step Time Lambda 1216000 24320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09651e+03 1.22230e+04 3.47445e+01 4.78976e+01 -9.12464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47103e+04 -1.53046e+04 -1.25859e+05 3.11312e+04 -9.47278e+04 Temperature Pressure (bar) Constr. rmsd 2.97785e+02 -4.92783e+01 1.98918e-04 DD step 1216499 load imb.: force 21.0% Step Time Lambda 1216500 24330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08052e+03 1.21501e+04 3.46745e+01 4.87143e+01 -9.13481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48955e+04 -1.53027e+04 -1.26232e+05 3.18388e+04 -9.43936e+04 Temperature Pressure (bar) Constr. rmsd 3.04553e+02 4.16517e+01 1.99063e-04 DD step 1216999 load imb.: force 20.8% Step Time Lambda 1217000 24340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12394e+03 1.20907e+04 2.98019e+01 6.16360e+01 -9.12236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45249e+04 -1.51724e+04 -1.25615e+05 3.16153e+04 -9.39996e+04 Temperature Pressure (bar) Constr. rmsd 3.02416e+02 -1.23866e+01 1.95703e-04 DD step 1217499 load imb.: force 21.7% Step Time Lambda 1217500 24350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20030e+03 1.21621e+04 3.92218e+01 5.99761e+01 -9.15068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47132e+04 -1.51654e+04 -1.25924e+05 3.10622e+04 -9.48617e+04 Temperature Pressure (bar) Constr. rmsd 2.97125e+02 -2.44909e+01 1.94307e-04 DD step 1217999 load imb.: force 18.9% Step Time Lambda 1218000 24360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21035e+03 1.22070e+04 2.77218e+01 6.09473e+01 -9.11854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50633e+04 -1.52353e+04 -1.25978e+05 3.23585e+04 -9.36195e+04 Temperature Pressure (bar) Constr. rmsd 3.09525e+02 -7.07265e-01 1.95664e-04 DD step 1218499 load imb.: force 18.4% Step Time Lambda 1218500 24370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99442e+03 1.22944e+04 2.28650e+01 5.89871e+01 -9.12261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49489e+04 -1.51613e+04 -1.25966e+05 3.13987e+04 -9.45669e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 2.46313e+01 2.00720e-04 DD step 1218999 load imb.: force 20.5% Step Time Lambda 1219000 24380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07985e+03 1.22724e+04 2.81363e+01 5.53176e+01 -9.09905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49053e+04 -1.52858e+04 -1.25746e+05 3.15083e+04 -9.42376e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 -9.86079e+01 1.97063e-04 DD step 1219499 load imb.: force 20.5% Step Time Lambda 1219500 24390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97849e+03 1.23424e+04 3.11512e+01 4.09459e+01 -9.08812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56987e+04 -1.52729e+04 -1.26460e+05 3.10069e+04 -9.54529e+04 Temperature Pressure (bar) Constr. rmsd 2.96596e+02 2.89667e+01 1.94195e-04 DD step 1219999 load imb.: force 21.6% Step Time Lambda 1220000 24400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21983e+03 1.23094e+04 2.03960e+01 5.45059e+01 -9.12329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48357e+04 -1.53594e+04 -1.25824e+05 3.12131e+04 -9.46108e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 -7.48284e+00 2.09488e-04 DD step 1220499 load imb.: force 18.6% Step Time Lambda 1220500 24410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22501e+03 1.22552e+04 2.31891e+01 7.56900e+01 -9.10861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47476e+04 -1.52802e+04 -1.25535e+05 3.11875e+04 -9.43474e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 -1.30805e+01 2.05344e-04 DD step 1220999 load imb.: force 19.4% Step Time Lambda 1221000 24420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90966e+03 1.22787e+04 3.31180e+01 4.56975e+01 -9.10967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43687e+04 -1.52452e+04 -1.25444e+05 3.14470e+04 -9.39965e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 -6.81593e+01 2.09921e-04 DD step 1221499 load imb.: force 20.7% Step Time Lambda 1221500 24430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85588e+03 1.21317e+04 2.69376e+01 5.02015e+01 -9.13157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50046e+04 -1.50534e+04 -1.26309e+05 3.14967e+04 -9.48123e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 5.98165e+01 1.93401e-04 DD step 1221999 load imb.: force 19.8% Step Time Lambda 1222000 24440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99449e+03 1.20706e+04 4.02581e+01 3.71291e+01 -9.12530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42385e+04 -1.52218e+04 -1.25571e+05 3.18607e+04 -9.37102e+04 Temperature Pressure (bar) Constr. rmsd 3.04763e+02 -7.41044e+00 2.05349e-04 DD step 1222499 load imb.: force 20.3% Step Time Lambda 1222500 24450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37168e+03 1.20257e+04 2.78894e+01 6.70013e+01 -9.08938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43868e+04 -1.52547e+04 -1.25043e+05 3.13723e+04 -9.36707e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 -5.20388e+01 1.92718e-04 DD step 1222999 load imb.: force 20.4% Step Time Lambda 1223000 24460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09650e+03 1.22512e+04 6.90735e+01 7.11649e+01 -9.17602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47387e+04 -1.51952e+04 -1.26206e+05 3.14651e+04 -9.47410e+04 Temperature Pressure (bar) Constr. rmsd 3.00979e+02 -6.53925e+00 1.85873e-04 DD step 1223499 load imb.: force 19.1% Step Time Lambda 1223500 24470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97648e+03 1.22449e+04 2.75418e+01 7.38070e+01 -9.06609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48757e+04 -1.52910e+04 -1.25505e+05 3.10198e+04 -9.44852e+04 Temperature Pressure (bar) Constr. rmsd 2.96719e+02 -2.86632e+01 1.96908e-04 DD step 1223999 load imb.: force 19.2% Step Time Lambda 1224000 24480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04358e+03 1.21929e+04 4.14166e+01 5.47853e+01 -9.19466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42943e+04 -1.52698e+04 -1.26178e+05 3.14034e+04 -9.47746e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 3.84857e+01 1.87266e-04 DD step 1224499 load imb.: force 19.9% Step Time Lambda 1224500 24490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17746e+03 1.23339e+04 3.32674e+01 6.35762e+01 -9.10886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54545e+04 -1.54638e+04 -1.26399e+05 3.11419e+04 -9.52568e+04 Temperature Pressure (bar) Constr. rmsd 2.97887e+02 1.28069e+01 1.99491e-04 DD step 1224999 load imb.: force 21.4% Step Time Lambda 1225000 24500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27360e+03 1.22553e+04 5.67304e+01 4.35645e+01 -9.15918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47572e+04 -1.53037e+04 -1.26024e+05 3.11339e+04 -9.48897e+04 Temperature Pressure (bar) Constr. rmsd 2.97811e+02 -5.90793e+00 2.01708e-04 DD step 1225499 load imb.: force 19.7% Step Time Lambda 1225500 24510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13110e+03 1.24978e+04 2.98939e+01 4.66847e+01 -9.07986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56228e+04 -1.53991e+04 -1.26115e+05 3.16965e+04 -9.44184e+04 Temperature Pressure (bar) Constr. rmsd 3.03192e+02 6.23212e+01 1.95783e-04 DD step 1225999 load imb.: force 25.5% Step Time Lambda 1226000 24520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97828e+03 1.22196e+04 3.17170e+01 6.22924e+01 -9.11789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50567e+04 -1.53418e+04 -1.26286e+05 3.09536e+04 -9.53319e+04 Temperature Pressure (bar) Constr. rmsd 2.96086e+02 -3.14129e+01 1.97807e-04 DD step 1226499 load imb.: force 16.6% Step Time Lambda 1226500 24530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91125e+03 1.22251e+04 4.39049e+01 7.56560e+01 -9.08598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41410e+04 -1.51992e+04 -1.24944e+05 3.10372e+04 -9.39068e+04 Temperature Pressure (bar) Constr. rmsd 2.96886e+02 -8.74379e+01 1.94127e-04 DD step 1226999 load imb.: force 20.2% Step Time Lambda 1227000 24540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04382e+03 1.24223e+04 5.73231e+01 6.96013e+01 -9.15817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45013e+04 -1.51310e+04 -1.25621e+05 3.16936e+04 -9.39274e+04 Temperature Pressure (bar) Constr. rmsd 3.03164e+02 -9.70664e+01 2.08307e-04 DD step 1227499 load imb.: force 22.2% Step Time Lambda 1227500 24550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17791e+03 1.23579e+04 2.42126e+01 6.20293e+01 -9.17031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46067e+04 -1.53664e+04 -1.26054e+05 3.11310e+04 -9.49232e+04 Temperature Pressure (bar) Constr. rmsd 2.97783e+02 2.16408e+00 1.92820e-04 DD step 1227999 load imb.: force 17.4% Step Time Lambda 1228000 24560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97827e+03 1.21871e+04 2.86173e+01 5.31918e+01 -9.14275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44320e+04 -1.51090e+04 -1.25721e+05 3.13881e+04 -9.43332e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 3.45596e+01 1.94777e-04 DD step 1228499 load imb.: force 19.8% Step Time Lambda 1228500 24570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22226e+03 1.22354e+04 2.80369e+01 5.65272e+01 -9.15667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49363e+04 -1.53557e+04 -1.26316e+05 3.08779e+04 -9.54385e+04 Temperature Pressure (bar) Constr. rmsd 2.95363e+02 4.05667e+01 1.91280e-04 DD step 1228999 load imb.: force 22.8% Step Time Lambda 1229000 24580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13716e+03 1.23822e+04 1.57689e+01 4.65547e+01 -9.10650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51177e+04 -1.54423e+04 -1.26043e+05 3.10787e+04 -9.49646e+04 Temperature Pressure (bar) Constr. rmsd 2.97283e+02 -1.32665e+01 1.93022e-04 DD step 1229499 load imb.: force 16.3% Step Time Lambda 1229500 24590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21594e+03 1.21729e+04 4.33066e+01 6.68555e+01 -9.14955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49966e+04 -1.54151e+04 -1.26408e+05 3.15543e+04 -9.48539e+04 Temperature Pressure (bar) Constr. rmsd 3.01832e+02 -1.74301e+01 2.00654e-04 DD step 1229999 load imb.: force 17.6% Step Time Lambda 1230000 24600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91791e+03 1.22323e+04 2.65349e+01 7.92213e+01 -9.09261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53332e+04 -1.52196e+04 -1.26223e+05 3.13027e+04 -9.49202e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 5.44892e+01 1.86318e-04 DD step 1230499 load imb.: force 17.8% Step Time Lambda 1230500 24610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05237e+03 1.21811e+04 2.47090e+01 6.11243e+01 -9.15792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48282e+04 -1.52121e+04 -1.26300e+05 3.13990e+04 -9.49013e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 -3.35962e+01 1.93578e-04 DD step 1230999 load imb.: force 22.0% Step Time Lambda 1231000 24620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04235e+03 1.23095e+04 2.23291e+01 6.39356e+01 -9.13225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49931e+04 -1.53810e+04 -1.26259e+05 3.11474e+04 -9.51111e+04 Temperature Pressure (bar) Constr. rmsd 2.97940e+02 -3.27940e+01 1.93432e-04 DD step 1231499 load imb.: force 20.7% Step Time Lambda 1231500 24630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05178e+03 1.23085e+04 2.71764e+01 5.56518e+01 -9.17486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48438e+04 -1.53592e+04 -1.26508e+05 3.09301e+04 -9.55784e+04 Temperature Pressure (bar) Constr. rmsd 2.95861e+02 -5.41459e+01 2.04548e-04 DD step 1231999 load imb.: force 20.0% Step Time Lambda 1232000 24640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85265e+03 1.22010e+04 3.37320e+01 8.15538e+01 -9.11342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44425e+04 -1.51234e+04 -1.25531e+05 3.14637e+04 -9.40674e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 -7.42965e+00 1.99064e-04 DD step 1232499 load imb.: force 18.4% Step Time Lambda 1232500 24650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02371e+03 1.22473e+04 2.35222e+01 7.00684e+01 -9.10656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47531e+04 -1.52988e+04 -1.25753e+05 3.10845e+04 -9.46684e+04 Temperature Pressure (bar) Constr. rmsd 2.97338e+02 -8.35355e+01 2.04555e-04 DD step 1232999 load imb.: force 18.3% Step Time Lambda 1233000 24660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00845e+03 1.23826e+04 1.41927e+01 4.49639e+01 -9.11521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48330e+04 -1.52640e+04 -1.25799e+05 3.21089e+04 -9.36900e+04 Temperature Pressure (bar) Constr. rmsd 3.07137e+02 1.64782e+00 1.99042e-04 DD step 1233499 load imb.: force 22.1% Step Time Lambda 1233500 24670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31475e+03 1.23229e+04 2.83127e+01 6.70280e+01 -9.13316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49272e+04 -1.54059e+04 -1.25932e+05 3.14728e+04 -9.44589e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 8.83349e+01 1.91875e-04 DD step 1233999 load imb.: force 19.9% Step Time Lambda 1234000 24680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04945e+03 1.23437e+04 2.23900e+01 6.96986e+01 -9.11136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57484e+04 -1.53172e+04 -1.26694e+05 3.15514e+04 -9.51425e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 4.95445e+01 1.91818e-04 DD step 1234499 load imb.: force 20.0% Step Time Lambda 1234500 24690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14752e+03 1.21038e+04 2.80571e+01 5.77359e+01 -9.11502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51023e+04 -1.53593e+04 -1.26275e+05 3.13650e+04 -9.49098e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 7.68464e+00 1.99436e-04 DD step 1234999 load imb.: force 23.2% Step Time Lambda 1235000 24700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01409e+03 1.22280e+04 5.66091e+01 6.00930e+01 -9.16819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44424e+04 -1.52791e+04 -1.26045e+05 3.09513e+04 -9.50934e+04 Temperature Pressure (bar) Constr. rmsd 2.96064e+02 4.68696e+01 1.96183e-04 DD step 1235499 load imb.: force 21.2% Step Time Lambda 1235500 24710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96765e+03 1.21603e+04 2.88718e+01 7.23431e+01 -9.10019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42909e+04 -1.52415e+04 -1.25305e+05 3.12263e+04 -9.40788e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 -3.14217e+01 1.95570e-04 DD step 1235999 load imb.: force 20.1% Step Time Lambda 1236000 24720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02655e+03 1.22417e+04 3.65799e+01 7.51328e+01 -9.10377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46599e+04 -1.52674e+04 -1.25585e+05 3.11891e+04 -9.43960e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 -6.87850e+01 1.94245e-04 DD step 1236499 load imb.: force 17.6% Step Time Lambda 1236500 24730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04216e+03 1.22209e+04 2.45640e+01 5.81162e+01 -9.12082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47947e+04 -1.53321e+04 -1.25989e+05 3.12984e+04 -9.46909e+04 Temperature Pressure (bar) Constr. rmsd 2.99385e+02 -1.34878e+02 1.94528e-04 DD step 1236999 load imb.: force 20.1% Step Time Lambda 1237000 24740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17780e+03 1.23722e+04 1.36599e+01 5.59320e+01 -9.14601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50092e+04 -1.53210e+04 -1.26171e+05 3.11498e+04 -9.50209e+04 Temperature Pressure (bar) Constr. rmsd 2.97963e+02 9.39324e+00 1.90132e-04 DD step 1237499 load imb.: force 23.2% Step Time Lambda 1237500 24750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03421e+03 1.22164e+04 1.57757e+01 6.03466e+01 -9.09283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50704e+04 -1.53275e+04 -1.25999e+05 3.13824e+04 -9.46171e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 9.00259e+01 1.96081e-04 DD step 1237999 load imb.: force 20.8% Step Time Lambda 1238000 24760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10835e+03 1.22698e+04 2.89007e+01 4.80140e+01 -9.11031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47246e+04 -1.51928e+04 -1.25565e+05 3.12987e+04 -9.42667e+04 Temperature Pressure (bar) Constr. rmsd 2.99387e+02 -7.54529e+00 2.03615e-04 DD step 1238499 load imb.: force 25.6% Step Time Lambda 1238500 24770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76463e+03 1.23302e+04 3.32525e+01 5.58856e+01 -9.12276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49447e+04 -1.52570e+04 -1.26245e+05 3.14397e+04 -9.48056e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 5.58658e+01 1.98937e-04 DD step 1238999 load imb.: force 17.4% Step Time Lambda 1239000 24780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13867e+03 1.22166e+04 5.02407e+01 6.00034e+01 -9.11543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47016e+04 -1.52569e+04 -1.25647e+05 3.15306e+04 -9.41167e+04 Temperature Pressure (bar) Constr. rmsd 3.01605e+02 8.11311e+01 2.00763e-04 DD step 1239499 load imb.: force 19.6% Step Time Lambda 1239500 24790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11155e+03 1.22733e+04 3.41318e+01 3.96401e+01 -9.08508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49797e+04 -1.52138e+04 -1.25586e+05 3.10083e+04 -9.45773e+04 Temperature Pressure (bar) Constr. rmsd 2.96610e+02 5.10053e+01 1.96900e-04 DD step 1239999 load imb.: force 22.6% Step Time Lambda 1240000 24800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97084e+03 1.24097e+04 2.74899e+01 6.39804e+01 -9.12523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47489e+04 -1.52568e+04 -1.25786e+05 3.15255e+04 -9.42604e+04 Temperature Pressure (bar) Constr. rmsd 3.01557e+02 -1.55263e+01 2.01303e-04 DD step 1240499 load imb.: force 19.3% Step Time Lambda 1240500 24810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10945e+03 1.21533e+04 2.72117e+01 8.11375e+01 -9.11338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46747e+04 -1.51988e+04 -1.25636e+05 3.13730e+04 -9.42631e+04 Temperature Pressure (bar) Constr. rmsd 3.00098e+02 -2.77270e+01 1.93043e-04 DD step 1240999 load imb.: force 22.3% Step Time Lambda 1241000 24820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13161e+03 1.24231e+04 3.63523e+01 4.45439e+01 -9.09569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50919e+04 -1.54334e+04 -1.25847e+05 3.16445e+04 -9.42020e+04 Temperature Pressure (bar) Constr. rmsd 3.02695e+02 -2.66539e+01 2.03099e-04 DD step 1241499 load imb.: force 22.0% Step Time Lambda 1241500 24830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82197e+03 1.22770e+04 5.13924e+01 6.05250e+01 -9.09265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46983e+04 -1.52982e+04 -1.25712e+05 3.09853e+04 -9.47269e+04 Temperature Pressure (bar) Constr. rmsd 2.96389e+02 -1.09003e+02 1.89329e-04 DD step 1241999 load imb.: force 20.9% Step Time Lambda 1242000 24840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08620e+03 1.24256e+04 2.75568e+01 6.47548e+01 -9.14164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46952e+04 -1.53530e+04 -1.25860e+05 3.10919e+04 -9.47686e+04 Temperature Pressure (bar) Constr. rmsd 2.97409e+02 3.92488e+01 1.85929e-04 DD step 1242499 load imb.: force 20.8% Step Time Lambda 1242500 24850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21410e+03 1.23558e+04 4.86105e+01 5.03707e+01 -9.11128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49847e+04 -1.52892e+04 -1.25718e+05 3.09793e+04 -9.47384e+04 Temperature Pressure (bar) Constr. rmsd 2.96333e+02 3.87786e+00 1.86584e-04 DD step 1242999 load imb.: force 18.3% Step Time Lambda 1243000 24860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00709e+03 1.23250e+04 3.77377e+01 4.66285e+01 -9.11557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.54300e+04 -1.25939e+05 3.14242e+04 -9.45153e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 -3.71202e+01 1.90717e-04 DD step 1243499 load imb.: force 20.0% Step Time Lambda 1243500 24870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11529e+03 1.24743e+04 2.48482e+01 7.17788e+01 -9.12154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51189e+04 -1.53231e+04 -1.25971e+05 3.15131e+04 -9.44581e+04 Temperature Pressure (bar) Constr. rmsd 3.01438e+02 6.30920e+01 1.93387e-04 DD step 1243999 load imb.: force 19.1% Step Time Lambda 1244000 24880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18316e+03 1.25261e+04 2.78168e+01 7.09146e+01 -9.05373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.63540e+04 -1.54423e+04 -1.26526e+05 3.16942e+04 -9.48314e+04 Temperature Pressure (bar) Constr. rmsd 3.03170e+02 9.40275e+01 1.93989e-04 DD step 1244499 load imb.: force 16.4% Step Time Lambda 1244500 24890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13405e+03 1.21994e+04 1.99426e+01 5.19170e+01 -9.13842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44532e+04 -1.51646e+04 -1.25597e+05 3.15592e+04 -9.40375e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 -2.78692e+00 1.94123e-04 DD step 1244999 load imb.: force 20.8% Step Time Lambda 1245000 24900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20540e+03 1.21746e+04 2.80992e+01 5.52266e+01 -9.13151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48123e+04 -1.52734e+04 -1.25938e+05 3.13411e+04 -9.45965e+04 Temperature Pressure (bar) Constr. rmsd 2.99793e+02 6.37002e+01 1.88693e-04 DD step 1245499 load imb.: force 18.9% Step Time Lambda 1245500 24910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00085e+03 1.20558e+04 2.50203e+01 5.96787e+01 -9.07667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38819e+04 -1.52207e+04 -1.24728e+05 3.13557e+04 -9.33723e+04 Temperature Pressure (bar) Constr. rmsd 2.99932e+02 -3.66382e+01 1.99362e-04 DD step 1245999 load imb.: force 17.9% Step Time Lambda 1246000 24920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88885e+03 1.21125e+04 3.67344e+01 6.43929e+01 -9.13047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44363e+04 -1.51692e+04 -1.25808e+05 3.15610e+04 -9.42468e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 -6.48840e-01 1.98689e-04 DD step 1246499 load imb.: force 28.9% Step Time Lambda 1246500 24930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93679e+03 1.22019e+04 3.39645e+01 5.60716e+01 -9.13699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47112e+04 -1.50734e+04 -1.25926e+05 3.12187e+04 -9.47071e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 -8.80317e+00 1.83236e-04 DD step 1246999 load imb.: force 19.6% Step Time Lambda 1247000 24940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10107e+03 1.21795e+04 3.89497e+01 6.59148e+01 -9.12247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48433e+04 -1.52523e+04 -1.25935e+05 3.18566e+04 -9.40783e+04 Temperature Pressure (bar) Constr. rmsd 3.04724e+02 -8.07216e+01 1.97918e-04 DD step 1247499 load imb.: force 17.5% Step Time Lambda 1247500 24950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08691e+03 1.24681e+04 9.34150e+00 7.71567e+01 -9.11317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55263e+04 -1.54575e+04 -1.26474e+05 3.11683e+04 -9.53056e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 -4.78781e+00 1.96466e-04 DD step 1247999 load imb.: force 20.6% Step Time Lambda 1248000 24960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09120e+03 1.23435e+04 2.82754e+01 6.79751e+01 -9.10126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47293e+04 -1.53426e+04 -1.25553e+05 3.16383e+04 -9.39152e+04 Temperature Pressure (bar) Constr. rmsd 3.02636e+02 -1.61669e+01 1.98707e-04 DD step 1248499 load imb.: force 19.5% Step Time Lambda 1248500 24970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20615e+03 1.21725e+04 1.92205e+01 4.40796e+01 -9.12158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41476e+04 -1.52239e+04 -1.25145e+05 3.10039e+04 -9.41414e+04 Temperature Pressure (bar) Constr. rmsd 2.96567e+02 6.59516e+01 2.01746e-04 DD step 1248999 load imb.: force 22.0% Step Time Lambda 1249000 24980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06889e+03 1.23548e+04 5.99153e+01 6.14076e+01 -9.09047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50995e+04 -1.52855e+04 -1.25745e+05 3.14329e+04 -9.43119e+04 Temperature Pressure (bar) Constr. rmsd 3.00671e+02 3.25115e+01 2.02865e-04 DD step 1249499 load imb.: force 21.5% Step Time Lambda 1249500 24990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24870e+03 1.21671e+04 2.06350e+01 6.91872e+01 -9.05427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47756e+04 -1.53310e+04 -1.25144e+05 3.15521e+04 -9.35916e+04 Temperature Pressure (bar) Constr. rmsd 3.01812e+02 6.96292e+01 1.94009e-04 DD step 1249999 load imb.: force 22.1% Step Time Lambda 1250000 25000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30128e+03 1.22206e+04 2.68738e+01 7.49200e+01 -9.11875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43436e+04 -1.53611e+04 -1.25269e+05 3.12166e+04 -9.40520e+04 Temperature Pressure (bar) Constr. rmsd 2.98602e+02 -3.47286e+00 1.96169e-04 DD step 1250499 load imb.: force 18.2% Step Time Lambda 1250500 25010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17525e+03 1.21038e+04 3.46823e+01 8.69084e+01 -9.08932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48133e+04 -1.53217e+04 -1.25628e+05 3.13555e+04 -9.42720e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 1.46115e+01 1.95813e-04 DD step 1250999 load imb.: force 23.2% Step Time Lambda 1251000 25020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23184e+03 1.23204e+04 2.19595e+01 7.04390e+01 -9.11666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51092e+04 -1.53934e+04 -1.26025e+05 3.16857e+04 -9.43388e+04 Temperature Pressure (bar) Constr. rmsd 3.03089e+02 4.85920e+00 1.98167e-04 DD step 1251499 load imb.: force 21.3% Step Time Lambda 1251500 25030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17560e+03 1.23696e+04 4.06001e+01 6.55401e+01 -9.12480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47726e+04 -1.54345e+04 -1.25804e+05 3.13713e+04 -9.44325e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 5.04206e+01 2.04404e-04 DD step 1251999 load imb.: force 25.7% Step Time Lambda 1252000 25040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19560e+03 1.21554e+04 2.82343e+01 7.01930e+01 -9.10092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44848e+04 -1.52513e+04 -1.25296e+05 3.13683e+04 -9.39275e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 -8.06409e+01 1.95566e-04 DD step 1252499 load imb.: force 22.5% Step Time Lambda 1252500 25050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00835e+03 1.22728e+04 2.23800e+01 7.36322e+01 -9.11991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45590e+04 -1.53098e+04 -1.25691e+05 3.09078e+04 -9.47830e+04 Temperature Pressure (bar) Constr. rmsd 2.95648e+02 -5.75572e+01 1.89894e-04 DD step 1252999 load imb.: force 17.5% Step Time Lambda 1253000 25060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09455e+03 1.23721e+04 3.77286e+01 4.38051e+01 -9.09782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50122e+04 -1.52624e+04 -1.25705e+05 3.14117e+04 -9.42928e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 -2.45027e+01 2.01682e-04 DD step 1253499 load imb.: force 18.2% Step Time Lambda 1253500 25070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06353e+03 1.23289e+04 3.90135e+01 7.37201e+01 -9.10201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48033e+04 -1.53395e+04 -1.25658e+05 3.12882e+04 -9.43695e+04 Temperature Pressure (bar) Constr. rmsd 2.99287e+02 -4.40054e+01 1.96232e-04 DD step 1253999 load imb.: force 18.7% Step Time Lambda 1254000 25080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16609e+03 1.22527e+04 3.02821e+01 5.19589e+01 -9.13619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46726e+04 -1.52246e+04 -1.25758e+05 3.10036e+04 -9.47545e+04 Temperature Pressure (bar) Constr. rmsd 2.96565e+02 5.06780e+01 1.85242e-04 DD step 1254499 load imb.: force 21.2% Step Time Lambda 1254500 25090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01591e+03 1.20457e+04 1.94815e+01 6.77358e+01 -9.09995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42877e+04 -1.49693e+04 -1.25108e+05 3.05493e+04 -9.45583e+04 Temperature Pressure (bar) Constr. rmsd 2.92219e+02 -2.76768e+01 1.93048e-04 DD step 1254999 load imb.: force 25.2% Step Time Lambda 1255000 25100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05288e+03 1.20765e+04 2.69031e+01 6.85499e+01 -9.08608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44948e+04 -1.52405e+04 -1.25371e+05 3.14223e+04 -9.39490e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 -1.00541e+00 1.99647e-04 DD step 1255499 load imb.: force 21.7% Step Time Lambda 1255500 25110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03607e+03 1.23195e+04 1.88495e+01 5.69040e+01 -9.07736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45356e+04 -1.53315e+04 -1.25209e+05 3.13821e+04 -9.38273e+04 Temperature Pressure (bar) Constr. rmsd 3.00185e+02 -1.79292e+01 2.05629e-04 DD step 1255999 load imb.: force 22.7% Step Time Lambda 1256000 25120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91295e+03 1.19603e+04 2.33912e+01 7.71635e+01 -9.14013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42844e+04 -1.50431e+04 -1.25755e+05 3.11007e+04 -9.46543e+04 Temperature Pressure (bar) Constr. rmsd 2.97493e+02 5.97926e+01 2.03715e-04 DD step 1256499 load imb.: force 21.1% Step Time Lambda 1256500 25130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01397e+03 1.19666e+04 2.09405e+01 8.22433e+01 -9.12514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47876e+04 -1.51509e+04 -1.26106e+05 3.11444e+04 -9.49617e+04 Temperature Pressure (bar) Constr. rmsd 2.97912e+02 -4.05878e+01 1.80941e-04 DD step 1256999 load imb.: force 23.3% Step Time Lambda 1257000 25140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99011e+03 1.20176e+04 2.58011e+01 7.84795e+01 -9.13657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40712e+04 -1.51170e+04 -1.25442e+05 3.12821e+04 -9.41598e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 8.21188e+01 1.95586e-04 DD step 1257499 load imb.: force 23.8% Step Time Lambda 1257500 25150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96391e+03 1.22984e+04 2.26433e+01 4.66450e+01 -9.07262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47108e+04 -1.53257e+04 -1.25431e+05 3.14812e+04 -9.39499e+04 Temperature Pressure (bar) Constr. rmsd 3.01133e+02 -1.22371e+01 2.03535e-04 DD step 1257999 load imb.: force 20.0% Step Time Lambda 1258000 25160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98166e+03 1.21532e+04 2.99615e+01 7.41723e+01 -9.11745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46408e+04 -1.51757e+04 -1.25752e+05 3.11550e+04 -9.45970e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 -5.87682e+01 1.99471e-04 DD step 1258499 load imb.: force 17.5% Step Time Lambda 1258500 25170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96219e+03 1.19106e+04 2.11708e+01 5.90112e+01 -9.17045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43660e+04 -1.51168e+04 -1.26234e+05 3.15322e+04 -9.47022e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 4.00339e+01 1.99748e-04 DD step 1258999 load imb.: force 20.2% Step Time Lambda 1259000 25180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92865e+03 1.23259e+04 3.89500e+01 7.43769e+01 -9.08493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52764e+04 -1.54079e+04 -1.26166e+05 3.11938e+04 -9.49719e+04 Temperature Pressure (bar) Constr. rmsd 2.98384e+02 -5.29577e+01 2.00006e-04 DD step 1259499 load imb.: force 25.2% Step Time Lambda 1259500 25190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02199e+03 1.22369e+04 2.71011e+01 6.00521e+01 -9.12429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45065e+04 -1.52764e+04 -1.25680e+05 3.18984e+04 -9.37813e+04 Temperature Pressure (bar) Constr. rmsd 3.05124e+02 -4.65381e+01 1.97875e-04 DD step 1259999 load imb.: force 20.6% Step Time Lambda 1260000 25200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90416e+03 1.21401e+04 3.01968e+01 4.89891e+01 -9.17559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44196e+04 -1.52071e+04 -1.26259e+05 3.13555e+04 -9.49037e+04 Temperature Pressure (bar) Constr. rmsd 2.99930e+02 7.29434e+00 1.94127e-04 DD step 1260499 load imb.: force 18.9% Step Time Lambda 1260500 25210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02155e+03 1.19890e+04 2.59105e+01 4.36218e+01 -9.12420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48133e+04 -1.50943e+04 -1.26069e+05 3.07981e+04 -9.52714e+04 Temperature Pressure (bar) Constr. rmsd 2.94598e+02 1.39717e+01 1.97051e-04 DD step 1260999 load imb.: force 19.2% Step Time Lambda 1261000 25220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14471e+03 1.19715e+04 3.04933e+01 7.13734e+01 -9.15772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44403e+04 -1.52789e+04 -1.26078e+05 3.19346e+04 -9.41438e+04 Temperature Pressure (bar) Constr. rmsd 3.05470e+02 -5.73729e+01 1.88680e-04 DD step 1261499 load imb.: force 19.2% Step Time Lambda 1261500 25230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03806e+03 1.21617e+04 3.39853e+01 5.98422e+01 -9.11576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43260e+04 -1.51236e+04 -1.25314e+05 3.15680e+04 -9.37455e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 6.47989e+01 1.99810e-04 DD step 1261999 load imb.: force 24.0% Step Time Lambda 1262000 25240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05984e+03 1.20953e+04 3.00899e+01 5.95870e+01 -9.05545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46331e+04 -1.51795e+04 -1.25122e+05 3.18061e+04 -9.33162e+04 Temperature Pressure (bar) Constr. rmsd 3.04241e+02 9.58380e+01 1.95678e-04 DD step 1262499 load imb.: force 24.7% Step Time Lambda 1262500 25250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29174e+03 1.22671e+04 4.40522e+01 6.14974e+01 -9.10538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49440e+04 -1.54596e+04 -1.25793e+05 3.15488e+04 -9.42443e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 2.23117e+01 1.96164e-04 DD step 1262999 load imb.: force 23.1% Step Time Lambda 1263000 25260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09999e+03 1.21935e+04 4.82098e+01 7.97511e+01 -9.08619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51155e+04 -1.54055e+04 -1.25961e+05 3.17307e+04 -9.42307e+04 Temperature Pressure (bar) Constr. rmsd 3.03520e+02 6.10698e+01 1.93695e-04 DD step 1263499 load imb.: force 25.9% Step Time Lambda 1263500 25270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26824e+03 1.21277e+04 4.01343e+01 7.02964e+01 -9.06519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42635e+04 -1.52157e+04 -1.24625e+05 3.13828e+04 -9.32420e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 -2.34818e+01 1.85286e-04 DD step 1263999 load imb.: force 18.9% Step Time Lambda 1264000 25280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02366e+03 1.23109e+04 3.29021e+01 5.54023e+01 -9.11729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46669e+04 -1.52519e+04 -1.25669e+05 3.11874e+04 -9.44815e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 1.38212e+01 1.93150e-04 DD step 1264499 load imb.: force 18.9% Step Time Lambda 1264500 25290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12184e+03 1.21365e+04 2.66244e+01 6.28518e+01 -9.10631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46420e+04 -1.53428e+04 -1.25700e+05 3.13304e+04 -9.43697e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 2.19687e+01 1.91873e-04 DD step 1264999 load imb.: force 19.5% Step Time Lambda 1265000 25300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14722e+03 1.23051e+04 2.58485e+01 7.50410e+01 -9.11077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44410e+04 -1.52652e+04 -1.25261e+05 3.10433e+04 -9.42175e+04 Temperature Pressure (bar) Constr. rmsd 2.96944e+02 -2.65982e+00 2.08612e-04 DD step 1265499 load imb.: force 27.2% Step Time Lambda 1265500 25310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07173e+03 1.23990e+04 3.68858e+01 6.69063e+01 -9.13633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53010e+04 -1.53577e+04 -1.26447e+05 3.13377e+04 -9.51098e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 -1.71811e+02 1.96067e-04 DD step 1265999 load imb.: force 20.3% Step Time Lambda 1266000 25320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25919e+03 1.23998e+04 4.33165e+01 6.72077e+01 -9.10243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52766e+04 -1.54509e+04 -1.25982e+05 3.12887e+04 -9.46937e+04 Temperature Pressure (bar) Constr. rmsd 2.99291e+02 6.02625e+01 1.96188e-04 DD step 1266499 load imb.: force 22.1% Step Time Lambda 1266500 25330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22655e+03 1.21584e+04 3.41969e+01 7.30955e+01 -9.14737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44841e+04 -1.54249e+04 -1.25890e+05 3.14632e+04 -9.44271e+04 Temperature Pressure (bar) Constr. rmsd 3.00961e+02 2.86242e-01 1.98649e-04 DD step 1266999 load imb.: force 21.7% Step Time Lambda 1267000 25340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98727e+03 1.21117e+04 4.54883e+01 6.53119e+01 -9.07983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49023e+04 -1.52470e+04 -1.25738e+05 3.14305e+04 -9.43073e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 -4.53858e+00 1.99673e-04 DD step 1267499 load imb.: force 19.4% Step Time Lambda 1267500 25350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05905e+03 1.23882e+04 3.28483e+01 5.88262e+01 -9.10774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48792e+04 -1.52728e+04 -1.25690e+05 3.15858e+04 -9.41047e+04 Temperature Pressure (bar) Constr. rmsd 3.02133e+02 -7.02952e+00 1.95899e-04 DD step 1267999 load imb.: force 18.5% Step Time Lambda 1268000 25360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02850e+03 1.22361e+04 2.13787e+01 5.75669e+01 -9.12787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48166e+04 -1.51842e+04 -1.25936e+05 3.15386e+04 -9.43973e+04 Temperature Pressure (bar) Constr. rmsd 3.01682e+02 3.63027e+01 1.95483e-04 DD step 1268499 load imb.: force 19.2% Step Time Lambda 1268500 25370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05550e+03 1.20986e+04 2.41942e+01 6.47605e+01 -9.15836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43130e+04 -1.51825e+04 -1.25836e+05 3.14867e+04 -9.43494e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 -1.33067e+02 1.98463e-04 DD step 1268999 load imb.: force 18.2% Step Time Lambda 1269000 25380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06712e+03 1.22160e+04 2.87120e+01 7.12479e+01 -9.15189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46096e+04 -1.51662e+04 -1.25912e+05 3.13576e+04 -9.45539e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 -1.06445e+02 1.88577e-04 DD step 1269499 load imb.: force 19.2% Step Time Lambda 1269500 25390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16286e+03 1.22111e+04 2.21567e+01 5.72926e+01 -9.10486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47663e+04 -1.51919e+04 -1.25553e+05 3.12890e+04 -9.42644e+04 Temperature Pressure (bar) Constr. rmsd 2.99295e+02 1.47232e+02 1.93444e-04 DD step 1269999 load imb.: force 23.3% Step Time Lambda 1270000 25400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17437e+03 1.22426e+04 2.43697e+01 5.99037e+01 -9.08979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54622e+04 -1.53564e+04 -1.26215e+05 3.15773e+04 -9.46379e+04 Temperature Pressure (bar) Constr. rmsd 3.02052e+02 2.32907e+01 1.92587e-04 DD step 1270499 load imb.: force 21.1% Step Time Lambda 1270500 25410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13322e+03 1.22302e+04 3.36218e+01 6.69100e+01 -9.08429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51734e+04 -1.52873e+04 -1.25840e+05 3.11664e+04 -9.46733e+04 Temperature Pressure (bar) Constr. rmsd 2.98122e+02 -3.88156e+01 1.99683e-04 DD step 1270999 load imb.: force 18.2% Step Time Lambda 1271000 25420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99112e+03 1.23851e+04 2.90027e+01 7.20372e+01 -9.09604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44500e+04 -1.53519e+04 -1.25285e+05 3.16767e+04 -9.36084e+04 Temperature Pressure (bar) Constr. rmsd 3.03004e+02 2.07983e+01 2.04704e-04 DD step 1271499 load imb.: force 19.0% Step Time Lambda 1271500 25430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98352e+03 1.26193e+04 2.78089e+01 3.58845e+01 -9.13767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56109e+04 -1.52561e+04 -1.26577e+05 3.15047e+04 -9.50725e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 1.90297e+01 2.01060e-04 DD step 1271999 load imb.: force 17.4% Step Time Lambda 1272000 25440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17430e+03 1.23397e+04 2.59091e+01 6.01770e+01 -9.11408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49493e+04 -1.53204e+04 -1.25811e+05 3.12880e+04 -9.45225e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 8.62495e+01 1.99251e-04 DD step 1272499 load imb.: force 20.7% Step Time Lambda 1272500 25450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19646e+03 1.23733e+04 2.68710e+01 4.51009e+01 -9.12880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41503e+04 -1.53484e+04 -1.25145e+05 3.11442e+04 -9.40008e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 6.25452e+01 1.91823e-04 DD step 1272999 load imb.: force 18.1% Step Time Lambda 1273000 25460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13714e+03 1.22422e+04 1.76498e+01 7.40419e+01 -9.17563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43248e+04 -1.52781e+04 -1.25888e+05 3.09484e+04 -9.49398e+04 Temperature Pressure (bar) Constr. rmsd 2.96037e+02 6.66243e+01 1.99418e-04 DD step 1273499 load imb.: force 19.7% Step Time Lambda 1273500 25470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27906e+03 1.23958e+04 2.59970e+01 5.30682e+01 -9.11329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47813e+04 -1.52751e+04 -1.25435e+05 3.14495e+04 -9.39859e+04 Temperature Pressure (bar) Constr. rmsd 3.00830e+02 9.23767e+00 1.97246e-04 DD step 1273999 load imb.: force 24.0% Step Time Lambda 1274000 25480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05008e+03 1.22662e+04 2.87396e+01 9.33532e+01 -9.11709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49424e+04 -1.54659e+04 -1.26141e+05 3.10225e+04 -9.51184e+04 Temperature Pressure (bar) Constr. rmsd 2.96746e+02 1.01275e+01 1.95868e-04 DD step 1274499 load imb.: force 29.2% Step Time Lambda 1274500 25490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06297e+03 1.23732e+04 1.70856e+01 9.20400e+01 -9.14224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47884e+04 -1.53021e+04 -1.25968e+05 3.11689e+04 -9.47987e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 1.55253e+01 2.06513e-04 DD step 1274999 load imb.: force 20.3% Step Time Lambda 1275000 25500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02569e+03 1.22364e+04 4.07185e+01 7.15962e+01 -9.11210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49301e+04 -1.52371e+04 -1.25914e+05 3.14533e+04 -9.44604e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 -2.36544e+00 1.88772e-04 DD step 1275499 load imb.: force 22.5% Step Time Lambda 1275500 25510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12225e+03 1.21961e+04 2.74352e+01 8.39596e+01 -9.14498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48049e+04 -1.52888e+04 -1.26114e+05 3.11812e+04 -9.49326e+04 Temperature Pressure (bar) Constr. rmsd 2.98263e+02 -6.23103e+01 1.87058e-04 DD step 1275999 load imb.: force 21.3% Step Time Lambda 1276000 25520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11388e+03 1.23043e+04 1.94229e+01 8.93097e+01 -9.13961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47144e+04 -1.53424e+04 -1.25926e+05 3.16196e+04 -9.43063e+04 Temperature Pressure (bar) Constr. rmsd 3.02457e+02 -1.51437e+01 1.93362e-04 DD step 1276499 load imb.: force 26.5% Step Time Lambda 1276500 25530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26634e+03 1.23190e+04 3.69773e+01 5.79147e+01 -9.12153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53405e+04 -1.53032e+04 -1.26179e+05 3.10281e+04 -9.51508e+04 Temperature Pressure (bar) Constr. rmsd 2.96798e+02 -1.59790e+00 1.95654e-04 DD step 1276999 load imb.: force 19.7% Step Time Lambda 1277000 25540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98408e+03 1.23059e+04 1.67575e+01 9.77120e+01 -9.18046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48309e+04 -1.52414e+04 -1.26472e+05 3.18683e+04 -9.46041e+04 Temperature Pressure (bar) Constr. rmsd 3.04836e+02 -3.41097e+01 2.00249e-04 DD step 1277499 load imb.: force 23.0% Step Time Lambda 1277500 25550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95003e+03 1.21709e+04 2.00539e+01 4.23361e+01 -9.09544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48886e+04 -1.51652e+04 -1.25825e+05 3.14000e+04 -9.44248e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 7.52264e+01 2.00135e-04 DD step 1277999 load imb.: force 19.9% Step Time Lambda 1278000 25560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95864e+03 1.21882e+04 2.68347e+01 7.06695e+01 -9.11133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54200e+04 -1.52423e+04 -1.26531e+05 3.14182e+04 -9.51131e+04 Temperature Pressure (bar) Constr. rmsd 3.00530e+02 9.92595e+00 1.89680e-04 DD step 1278499 load imb.: force 20.1% Step Time Lambda 1278500 25570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09012e+03 1.22496e+04 3.24598e+01 5.39808e+01 -9.12729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44676e+04 -1.53432e+04 -1.25658e+05 3.15561e+04 -9.41015e+04 Temperature Pressure (bar) Constr. rmsd 3.01850e+02 -8.75694e+01 1.93706e-04 DD step 1278999 load imb.: force 17.9% Step Time Lambda 1279000 25580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09016e+03 1.24037e+04 2.29205e+01 5.45272e+01 -9.12576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48218e+04 -1.54249e+04 -1.25933e+05 3.16373e+04 -9.42958e+04 Temperature Pressure (bar) Constr. rmsd 3.02626e+02 -1.89740e+01 2.01950e-04 DD step 1279499 load imb.: force 21.3% Step Time Lambda 1279500 25590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17915e+03 1.22550e+04 2.65422e+01 5.04067e+01 -9.18174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49747e+04 -1.54043e+04 -1.26685e+05 3.14051e+04 -9.52801e+04 Temperature Pressure (bar) Constr. rmsd 3.00405e+02 7.68092e-01 1.98554e-04 DD step 1279999 load imb.: force 22.8% Step Time Lambda 1280000 25600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97846e+03 1.22726e+04 2.46513e+01 4.68638e+01 -9.08436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50731e+04 -1.52486e+04 -1.25843e+05 3.11600e+04 -9.46827e+04 Temperature Pressure (bar) Constr. rmsd 2.98061e+02 -1.22919e+01 1.91446e-04 DD step 1280499 load imb.: force 18.1% Step Time Lambda 1280500 25610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96106e+03 1.23463e+04 1.94403e+01 6.96275e+01 -9.07470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46599e+04 -1.53065e+04 -1.25317e+05 3.13374e+04 -9.39796e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 4.12527e+00 1.85958e-04 DD step 1280999 load imb.: force 19.5% Step Time Lambda 1281000 25620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99471e+03 1.21662e+04 4.09132e+01 7.59763e+01 -9.14276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43757e+04 -1.51832e+04 -1.25709e+05 3.15046e+04 -9.42041e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 -5.77969e+01 1.96079e-04 DD step 1281499 load imb.: force 16.9% Step Time Lambda 1281500 25630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11964e+03 1.21469e+04 2.68347e+01 7.30046e+01 -9.13825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43111e+04 -1.53286e+04 -1.25656e+05 3.15011e+04 -9.41547e+04 Temperature Pressure (bar) Constr. rmsd 3.01324e+02 -9.03103e+01 2.02354e-04 DD step 1281999 load imb.: force 17.3% Step Time Lambda 1282000 25640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97430e+03 1.21280e+04 2.97620e+01 6.96373e+01 -9.12723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45709e+04 -1.51610e+04 -1.25802e+05 3.15750e+04 -9.42275e+04 Temperature Pressure (bar) Constr. rmsd 3.02030e+02 3.24860e+01 1.88372e-04 DD step 1282499 load imb.: force 23.0% Step Time Lambda 1282500 25650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17028e+03 1.23057e+04 3.00499e+01 6.60457e+01 -9.16627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46352e+04 -1.53930e+04 -1.26119e+05 3.15781e+04 -9.45406e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 9.60481e+01 1.84880e-04 DD step 1282999 load imb.: force 18.3% Step Time Lambda 1283000 25660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11648e+03 1.21605e+04 2.30606e+01 5.00268e+01 -9.10645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42982e+04 -1.53665e+04 -1.25379e+05 3.10699e+04 -9.43093e+04 Temperature Pressure (bar) Constr. rmsd 2.97198e+02 -2.50723e+01 1.94360e-04 DD step 1283499 load imb.: force 18.0% Step Time Lambda 1283500 25670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16560e+03 1.20539e+04 2.80807e+01 5.20150e+01 -9.16536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42126e+04 -1.52292e+04 -1.25796e+05 3.12272e+04 -9.45685e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 -9.38061e+00 1.96349e-04 DD step 1283999 load imb.: force 18.8% Step Time Lambda 1284000 25680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12161e+03 1.22712e+04 3.95684e+01 7.39520e+01 -9.13504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46186e+04 -1.54216e+04 -1.25884e+05 3.08740e+04 -9.50103e+04 Temperature Pressure (bar) Constr. rmsd 2.95325e+02 2.02792e+01 1.99936e-04 DD step 1284499 load imb.: force 17.6% Step Time Lambda 1284500 25690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98746e+03 1.21880e+04 3.25920e+01 6.08391e+01 -9.09795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49356e+04 -1.52356e+04 -1.25882e+05 3.11030e+04 -9.47787e+04 Temperature Pressure (bar) Constr. rmsd 2.97515e+02 1.03380e+02 1.96439e-04 DD step 1284999 load imb.: force 20.2% Step Time Lambda 1285000 25700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94478e+03 1.22655e+04 2.70134e+01 5.83933e+01 -9.15373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47045e+04 -1.52644e+04 -1.26210e+05 3.11935e+04 -9.50169e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 3.26270e+01 1.99382e-04 DD step 1285499 load imb.: force 18.7% Step Time Lambda 1285500 25710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07327e+03 1.23532e+04 3.52246e+01 3.08106e+01 -9.15129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53233e+04 -1.53321e+04 -1.26676e+05 3.13643e+04 -9.53115e+04 Temperature Pressure (bar) Constr. rmsd 3.00015e+02 -4.58693e+01 2.00070e-04 DD step 1285999 load imb.: force 21.9% Step Time Lambda 1286000 25720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25692e+03 1.22262e+04 4.83991e+01 5.72654e+01 -9.11717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49063e+04 -1.53557e+04 -1.25845e+05 3.11114e+04 -9.47336e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 -2.66610e+01 1.95725e-04 DD step 1286499 load imb.: force 20.1% Step Time Lambda 1286500 25730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05919e+03 1.21931e+04 2.17386e+01 5.57579e+01 -9.09269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47894e+04 -1.51891e+04 -1.25575e+05 3.16632e+04 -9.39123e+04 Temperature Pressure (bar) Constr. rmsd 3.02874e+02 -8.17410e+01 1.93285e-04 DD step 1286999 load imb.: force 22.3% Step Time Lambda 1287000 25740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23477e+03 1.22367e+04 3.20725e+01 5.36696e+01 -9.15013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45078e+04 -1.53738e+04 -1.25826e+05 3.13789e+04 -9.44468e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 -4.18004e+01 2.00829e-04 DD step 1287499 load imb.: force 19.6% Step Time Lambda 1287500 25750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96327e+03 1.21564e+04 1.97716e+01 5.48856e+01 -9.09233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42618e+04 -1.52526e+04 -1.25243e+05 3.11511e+04 -9.40923e+04 Temperature Pressure (bar) Constr. rmsd 2.97975e+02 -3.10974e+01 2.02592e-04 DD step 1287999 load imb.: force 20.6% Step Time Lambda 1288000 25760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00186e+03 1.24465e+04 4.51533e+01 5.48028e+01 -9.09421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49858e+04 -1.53126e+04 -1.25692e+05 3.16852e+04 -9.40070e+04 Temperature Pressure (bar) Constr. rmsd 3.03085e+02 1.13432e+00 1.97875e-04 DD step 1288499 load imb.: force 24.1% Step Time Lambda 1288500 25770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03186e+03 1.21720e+04 3.54079e+01 5.10016e+01 -9.09988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45058e+04 -1.51572e+04 -1.25371e+05 3.10739e+04 -9.42976e+04 Temperature Pressure (bar) Constr. rmsd 2.97237e+02 6.21579e+01 1.92592e-04 DD step 1288999 load imb.: force 20.6% Step Time Lambda 1289000 25780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96915e+03 1.22249e+04 3.09995e+01 6.61284e+01 -9.11560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50278e+04 -1.53074e+04 -1.26200e+05 3.08814e+04 -9.53186e+04 Temperature Pressure (bar) Constr. rmsd 2.95396e+02 1.28170e+00 1.93419e-04 DD step 1289499 load imb.: force 18.6% Step Time Lambda 1289500 25790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24065e+03 1.23585e+04 1.90135e+01 5.31863e+01 -9.17221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53548e+04 -1.53187e+04 -1.26724e+05 3.13219e+04 -9.54024e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 2.02473e+01 2.03574e-04 DD step 1289999 load imb.: force 21.5% Step Time Lambda 1290000 25800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14426e+03 1.19780e+04 8.89568e+00 4.58380e+01 -9.19425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40367e+04 -1.50564e+04 -1.25859e+05 3.14269e+04 -9.44317e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 -3.56657e+00 2.12389e-04 DD step 1290499 load imb.: force 18.4% Step Time Lambda 1290500 25810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13487e+03 1.22512e+04 4.02116e+01 4.99724e+01 -9.10689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44892e+04 -1.53138e+04 -1.25396e+05 3.17325e+04 -9.36631e+04 Temperature Pressure (bar) Constr. rmsd 3.03537e+02 -3.19705e+01 2.08801e-04 DD step 1290999 load imb.: force 18.5% Step Time Lambda 1291000 25820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11809e+03 1.22072e+04 3.96264e+01 5.97681e+01 -9.14068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49894e+04 -1.52228e+04 -1.26194e+05 3.13515e+04 -9.48429e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 -1.00611e+00 2.01150e-04 DD step 1291499 load imb.: force 17.5% Step Time Lambda 1291500 25830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17506e+03 1.25464e+04 1.52902e+01 4.48611e+01 -9.14373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50321e+04 -1.54265e+04 -1.26114e+05 3.15590e+04 -9.45553e+04 Temperature Pressure (bar) Constr. rmsd 3.01877e+02 3.03570e+00 2.05945e-04 DD step 1291999 load imb.: force 21.0% Step Time Lambda 1292000 25840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07224e+03 1.23964e+04 2.95589e+01 3.80315e+01 -9.10896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52955e+04 -1.53205e+04 -1.26169e+05 3.12885e+04 -9.48807e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 -9.75944e+00 1.96562e-04 DD step 1292499 load imb.: force 19.6% Step Time Lambda 1292500 25850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15261e+03 1.22406e+04 3.42688e+01 4.86435e+01 -9.10399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49253e+04 -1.52489e+04 -1.25738e+05 3.11328e+04 -9.46053e+04 Temperature Pressure (bar) Constr. rmsd 2.97800e+02 -5.59736e+01 1.90393e-04 DD step 1292999 load imb.: force 19.6% Step Time Lambda 1293000 25860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15512e+03 1.23589e+04 4.05636e+01 7.70126e+01 -9.10024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51065e+04 -1.53472e+04 -1.25825e+05 3.11324e+04 -9.46922e+04 Temperature Pressure (bar) Constr. rmsd 2.97797e+02 6.16162e+01 2.00125e-04 DD step 1293499 load imb.: force 21.6% Step Time Lambda 1293500 25870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24104e+03 1.24223e+04 3.67335e+01 4.45423e+01 -9.17943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44695e+04 -1.52434e+04 -1.25763e+05 3.09646e+04 -9.47980e+04 Temperature Pressure (bar) Constr. rmsd 2.96191e+02 -1.51642e+02 2.25085e-04 DD step 1293999 load imb.: force 17.9% Step Time Lambda 1294000 25880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08207e+03 1.25585e+04 2.00483e+01 6.97972e+01 -9.15877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54187e+04 -1.53697e+04 -1.26646e+05 3.13485e+04 -9.52973e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 -8.25189e+01 2.02524e-04 DD step 1294499 load imb.: force 18.6% Step Time Lambda 1294500 25890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12548e+03 1.23919e+04 2.91895e+01 5.64329e+01 -9.09354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59379e+04 -1.54949e+04 -1.26765e+05 3.16514e+04 -9.51138e+04 Temperature Pressure (bar) Constr. rmsd 3.02761e+02 3.69649e+01 2.00544e-04 DD step 1294999 load imb.: force 18.0% Step Time Lambda 1295000 25900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05423e+03 1.20573e+04 3.50501e+01 5.68364e+01 -9.17468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46943e+04 -1.52623e+04 -1.26500e+05 3.11590e+04 -9.53409e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 -4.75966e+01 1.86442e-04 DD step 1295499 load imb.: force 19.0% Step Time Lambda 1295500 25910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16355e+03 1.21319e+04 2.14925e+01 6.61944e+01 -9.13777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48308e+04 -1.52762e+04 -1.26102e+05 3.13630e+04 -9.47386e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 -1.46961e+01 2.05567e-04 DD step 1295999 load imb.: force 18.8% Step Time Lambda 1296000 25920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08581e+03 1.23323e+04 4.22219e+01 5.57154e+01 -9.10726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52293e+04 -1.52888e+04 -1.26075e+05 3.16660e+04 -9.44087e+04 Temperature Pressure (bar) Constr. rmsd 3.02901e+02 5.92824e+01 2.06173e-04 DD step 1296499 load imb.: force 18.9% Step Time Lambda 1296500 25930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99356e+03 1.22055e+04 3.14738e+01 6.84773e+01 -9.07826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46191e+04 -1.51859e+04 -1.25289e+05 3.12141e+04 -9.40745e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 6.19056e+01 1.94289e-04 DD step 1296999 load imb.: force 19.7% Step Time Lambda 1297000 25940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19736e+03 1.20857e+04 2.19507e+01 5.00991e+01 -9.12060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44963e+04 -1.51838e+04 -1.25531e+05 3.15554e+04 -9.39756e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 -5.24199e+01 1.94875e-04 DD step 1297499 load imb.: force 17.1% Step Time Lambda 1297500 25950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08661e+03 1.19969e+04 3.63705e+01 3.85112e+01 -9.14325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40851e+04 -1.52124e+04 -1.25572e+05 3.19770e+04 -9.35946e+04 Temperature Pressure (bar) Constr. rmsd 3.05875e+02 -1.79370e+00 1.86391e-04 DD step 1297999 load imb.: force 20.7% Step Time Lambda 1298000 25960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21798e+03 1.20733e+04 2.89626e+01 7.03323e+01 -9.11617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46149e+04 -1.51694e+04 -1.25555e+05 3.16183e+04 -9.39371e+04 Temperature Pressure (bar) Constr. rmsd 3.02444e+02 3.69218e+01 1.87749e-04 DD step 1298499 load imb.: force 21.9% Step Time Lambda 1298500 25970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28854e+03 1.22742e+04 2.82552e+01 6.25671e+01 -9.15201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50055e+04 -1.54060e+04 -1.26278e+05 3.14645e+04 -9.48135e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 -3.18934e+01 2.11096e-04 DD step 1298999 load imb.: force 20.5% Step Time Lambda 1299000 25980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95594e+03 1.23120e+04 2.68437e+01 5.03946e+01 -9.11169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47947e+04 -1.51729e+04 -1.25739e+05 3.10628e+04 -9.46764e+04 Temperature Pressure (bar) Constr. rmsd 2.97131e+02 3.11835e+01 1.94280e-04 DD step 1299499 load imb.: force 21.4% Step Time Lambda 1299500 25990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20020e+03 1.23361e+04 2.22750e+01 6.28279e+01 -9.16714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46396e+04 -1.53868e+04 -1.26076e+05 3.08471e+04 -9.52293e+04 Temperature Pressure (bar) Constr. rmsd 2.95067e+02 8.65550e+01 1.93356e-04 DD step 1299999 load imb.: force 24.2% Step Time Lambda 1300000 26000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02743e+03 1.22715e+04 4.26952e+01 6.12810e+01 -9.13091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54063e+04 -1.52853e+04 -1.26598e+05 3.11475e+04 -9.54503e+04 Temperature Pressure (bar) Constr. rmsd 2.97941e+02 -4.34995e-01 1.83482e-04 DD step 1300499 load imb.: force 19.7% Step Time Lambda 1300500 26010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10128e+03 1.22591e+04 2.71011e+01 5.45748e+01 -9.11602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48184e+04 -1.53006e+04 -1.25837e+05 3.15095e+04 -9.43277e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 -5.58553e+01 1.95644e-04 DD step 1300999 load imb.: force 19.7% Step Time Lambda 1301000 26020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91910e+03 1.22267e+04 5.32699e+01 8.94844e+01 -9.08155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49370e+04 -1.52576e+04 -1.25722e+05 3.11112e+04 -9.46104e+04 Temperature Pressure (bar) Constr. rmsd 2.97594e+02 8.17743e+01 2.00904e-04 DD step 1301499 load imb.: force 19.2% Step Time Lambda 1301500 26030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94545e+03 1.23406e+04 2.82843e+01 6.75229e+01 -9.14704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55955e+04 -1.54181e+04 -1.27102e+05 3.15580e+04 -9.55441e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 -1.85887e+01 1.99079e-04 DD step 1301999 load imb.: force 16.7% Step Time Lambda 1302000 26040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96669e+03 1.23691e+04 3.94513e+01 6.03289e+01 -9.06801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51575e+04 -1.52965e+04 -1.25699e+05 3.12496e+04 -9.44490e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 -4.49683e+01 2.02955e-04 DD step 1302499 load imb.: force 20.7% Step Time Lambda 1302500 26050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01730e+03 1.22873e+04 3.55851e+01 7.30181e+01 -9.10260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53080e+04 -1.53300e+04 -1.26251e+05 3.17518e+04 -9.44990e+04 Temperature Pressure (bar) Constr. rmsd 3.03722e+02 -4.37165e+01 2.03402e-04 DD step 1302999 load imb.: force 20.1% Step Time Lambda 1303000 26060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98545e+03 1.25990e+04 1.44744e+01 7.00718e+01 -9.15360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50248e+04 -1.54094e+04 -1.26301e+05 3.17029e+04 -9.45983e+04 Temperature Pressure (bar) Constr. rmsd 3.03254e+02 1.13908e+01 2.04948e-04 DD step 1303499 load imb.: force 21.9% Step Time Lambda 1303500 26070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00094e+03 1.22377e+04 2.75045e+01 6.78408e+01 -9.10355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43746e+04 -1.52181e+04 -1.25294e+05 3.11982e+04 -9.40960e+04 Temperature Pressure (bar) Constr. rmsd 2.98426e+02 -6.22706e+01 2.05120e-04 DD step 1303999 load imb.: force 16.5% Step Time Lambda 1304000 26080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14043e+03 1.21070e+04 3.70551e+01 6.54967e+01 -9.13201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46034e+04 -1.52335e+04 -1.25807e+05 3.11236e+04 -9.46833e+04 Temperature Pressure (bar) Constr. rmsd 2.97713e+02 1.53234e+01 1.96988e-04 DD step 1304499 load imb.: force 21.5% Step Time Lambda 1304500 26090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03200e+03 1.19347e+04 3.37580e+01 4.70052e+01 -9.14711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41243e+04 -1.51128e+04 -1.25661e+05 3.10790e+04 -9.45818e+04 Temperature Pressure (bar) Constr. rmsd 2.97285e+02 1.97181e+01 1.84067e-04 DD step 1304999 load imb.: force 21.3% Step Time Lambda 1305000 26100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05263e+03 1.21528e+04 3.08457e+01 6.64139e+01 -9.11821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48122e+04 -1.52759e+04 -1.25968e+05 3.15076e+04 -9.44599e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 7.13711e+01 1.95721e-04 DD step 1305499 load imb.: force 19.7% Step Time Lambda 1305500 26110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16829e+03 1.23632e+04 3.40404e+01 7.86295e+01 -9.12289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45224e+04 -1.53635e+04 -1.25471e+05 3.13319e+04 -9.41388e+04 Temperature Pressure (bar) Constr. rmsd 2.99705e+02 1.18600e+01 2.07105e-04 DD step 1305999 load imb.: force 20.8% Step Time Lambda 1306000 26120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93797e+03 1.24188e+04 3.52443e+01 7.80380e+01 -9.05211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52705e+04 -1.53419e+04 -1.25663e+05 3.13443e+04 -9.43192e+04 Temperature Pressure (bar) Constr. rmsd 2.99823e+02 -6.35036e+01 1.95893e-04 DD step 1306499 load imb.: force 21.5% Step Time Lambda 1306500 26130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06997e+03 1.21525e+04 4.34970e+01 6.96499e+01 -9.10771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47157e+04 -1.52820e+04 -1.25739e+05 3.14149e+04 -9.43242e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 3.71542e+01 1.99372e-04 DD step 1306999 load imb.: force 18.1% Step Time Lambda 1307000 26140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21031e+03 1.21840e+04 1.86781e+01 5.59777e+01 -9.13546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44710e+04 -1.53328e+04 -1.25689e+05 3.16397e+04 -9.40498e+04 Temperature Pressure (bar) Constr. rmsd 3.02650e+02 -3.29113e+01 1.93269e-04 DD step 1307499 load imb.: force 18.1% Step Time Lambda 1307500 26150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09270e+03 1.21300e+04 2.23685e+01 9.17205e+01 -9.15859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45111e+04 -1.50663e+04 -1.25827e+05 3.13863e+04 -9.44404e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 4.91383e+01 1.92804e-04 DD step 1307999 load imb.: force 17.5% Step Time Lambda 1308000 26160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20479e+03 1.21591e+04 2.76980e+01 5.99386e+01 -9.07300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50573e+04 -1.52464e+04 -1.25582e+05 3.13424e+04 -9.42397e+04 Temperature Pressure (bar) Constr. rmsd 2.99805e+02 -6.83306e+01 1.90188e-04 DD step 1308499 load imb.: force 23.5% Step Time Lambda 1308500 26170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98612e+03 1.23680e+04 3.17550e+01 7.77505e+01 -9.06844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49049e+04 -1.53071e+04 -1.25433e+05 3.10185e+04 -9.44144e+04 Temperature Pressure (bar) Constr. rmsd 2.96707e+02 -1.19185e+01 2.04626e-04 DD step 1308999 load imb.: force 25.8% Step Time Lambda 1309000 26180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94665e+03 1.21786e+04 3.57087e+01 4.60749e+01 -9.09162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46826e+04 -1.51618e+04 -1.25554e+05 3.14777e+04 -9.40759e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 4.80572e+01 1.95725e-04 DD step 1309499 load imb.: force 20.0% Step Time Lambda 1309500 26190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00153e+03 1.23201e+04 2.39280e+01 7.26845e+01 -9.07829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47679e+04 -1.52391e+04 -1.25372e+05 3.15685e+04 -9.38032e+04 Temperature Pressure (bar) Constr. rmsd 3.01968e+02 1.30331e+01 1.93009e-04 DD step 1309999 load imb.: force 18.6% Step Time Lambda 1310000 26200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87840e+03 1.22147e+04 3.40116e+01 7.32833e+01 -9.10282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.50592e+04 -1.25624e+05 3.15879e+04 -9.40364e+04 Temperature Pressure (bar) Constr. rmsd 3.02154e+02 -3.45197e+01 1.93794e-04 DD step 1310499 load imb.: force 21.8% Step Time Lambda 1310500 26210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09915e+03 1.23774e+04 3.92354e+01 5.36822e+01 -9.11628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51084e+04 -1.54379e+04 -1.26140e+05 3.15396e+04 -9.45999e+04 Temperature Pressure (bar) Constr. rmsd 3.01692e+02 1.98775e+01 2.02796e-04 DD step 1310999 load imb.: force 27.6% Step Time Lambda 1311000 26220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96693e+03 1.21993e+04 2.26141e+01 5.01974e+01 -9.12357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46444e+04 -1.52809e+04 -1.25922e+05 3.10884e+04 -9.48336e+04 Temperature Pressure (bar) Constr. rmsd 2.97376e+02 6.11215e+01 1.95143e-04 DD step 1311499 load imb.: force 21.3% Step Time Lambda 1311500 26230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10998e+03 1.22953e+04 3.08950e+01 5.70916e+01 -9.19982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52651e+04 -1.52294e+04 -1.26999e+05 3.13595e+04 -9.56399e+04 Temperature Pressure (bar) Constr. rmsd 2.99969e+02 7.07111e+01 1.88109e-04 DD step 1311999 load imb.: force 23.0% Step Time Lambda 1312000 26240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15805e+03 1.21741e+04 2.94847e+01 5.08447e+01 -9.14984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50079e+04 -1.53111e+04 -1.26405e+05 3.09130e+04 -9.54918e+04 Temperature Pressure (bar) Constr. rmsd 2.95698e+02 -4.94740e+01 1.88034e-04 DD step 1312499 load imb.: force 19.4% Step Time Lambda 1312500 26250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20248e+03 1.22733e+04 3.39018e+01 6.25542e+01 -9.17638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55223e+04 -1.53131e+04 -1.27027e+05 3.09705e+04 -9.60564e+04 Temperature Pressure (bar) Constr. rmsd 2.96248e+02 2.50755e+01 1.88272e-04 DD step 1312999 load imb.: force 21.2% Step Time Lambda 1313000 26260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96046e+03 1.22765e+04 4.36531e+01 4.91451e+01 -9.09592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51704e+04 -1.52305e+04 -1.26030e+05 3.14684e+04 -9.45619e+04 Temperature Pressure (bar) Constr. rmsd 3.01011e+02 -4.59400e+01 1.92420e-04 DD step 1313499 load imb.: force 22.8% Step Time Lambda 1313500 26270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04488e+03 1.25118e+04 1.78866e+01 6.18085e+01 -9.12608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50362e+04 -1.54195e+04 -1.26080e+05 3.12522e+04 -9.48278e+04 Temperature Pressure (bar) Constr. rmsd 2.98943e+02 -6.13122e+01 2.15276e-04 DD step 1313999 load imb.: force 21.7% Step Time Lambda 1314000 26280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18240e+03 1.23143e+04 1.73890e+01 6.73320e+01 -9.13850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50071e+04 -1.52601e+04 -1.26071e+05 3.12641e+04 -9.48067e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 5.07023e+01 2.03223e-04 DD step 1314499 load imb.: force 21.1% Step Time Lambda 1314500 26290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10933e+03 1.22972e+04 2.84081e+01 3.99869e+01 -9.13317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50616e+04 -1.53395e+04 -1.26258e+05 3.16624e+04 -9.45954e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 -8.02164e+01 2.03713e-04 DD step 1314999 load imb.: force 19.9% Step Time Lambda 1315000 26300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09199e+03 1.19714e+04 3.16043e+01 4.42523e+01 -9.13842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42385e+04 -1.52046e+04 -1.25688e+05 3.14405e+04 -9.42475e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -8.87606e+01 1.95931e-04 DD step 1315499 load imb.: force 19.1% Step Time Lambda 1315500 26310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97842e+03 1.23346e+04 2.87464e+01 7.14767e+01 -9.11982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48335e+04 -1.53272e+04 -1.25946e+05 3.11120e+04 -9.48336e+04 Temperature Pressure (bar) Constr. rmsd 2.97601e+02 -7.91187e+01 1.81144e-04 DD step 1315999 load imb.: force 19.5% Step Time Lambda 1316000 26320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98088e+03 1.23853e+04 3.66765e+01 7.25205e+01 -9.12893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46753e+04 -1.53507e+04 -1.25840e+05 3.14062e+04 -9.44337e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 -1.38946e+01 1.91727e-04 DD step 1316499 load imb.: force 17.6% Step Time Lambda 1316500 26330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06695e+03 1.23757e+04 4.18798e+01 5.53814e+01 -9.11780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48742e+04 -1.54263e+04 -1.25939e+05 3.14930e+04 -9.44456e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 2.72516e+01 1.90211e-04 DD step 1316999 load imb.: force 23.9% Step Time Lambda 1317000 26340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13919e+03 1.23291e+04 2.80527e+01 5.73610e+01 -9.12610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48179e+04 -1.53593e+04 -1.25884e+05 3.15350e+04 -9.43495e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 2.09345e+01 1.81880e-04 DD step 1317499 load imb.: force 24.0% Step Time Lambda 1317500 26350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94379e+03 1.22034e+04 5.09462e+01 6.46593e+01 -9.08172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47371e+04 -1.51895e+04 -1.25481e+05 3.14411e+04 -9.40400e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 -2.77819e+01 1.97698e-04 DD step 1317999 load imb.: force 21.7% Step Time Lambda 1318000 26360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81527e+03 1.22057e+04 2.71929e+01 8.51881e+01 -9.10003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50684e+04 -1.52630e+04 -1.26198e+05 3.15213e+04 -9.46771e+04 Temperature Pressure (bar) Constr. rmsd 3.01517e+02 -4.82038e-01 2.12492e-04 DD step 1318499 load imb.: force 22.7% Step Time Lambda 1318500 26370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14625e+03 1.22834e+04 4.37517e+01 5.73316e+01 -9.10349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51312e+04 -1.54188e+04 -1.26054e+05 3.12614e+04 -9.47928e+04 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 7.98574e+01 1.97551e-04 DD step 1318999 load imb.: force 18.5% Step Time Lambda 1319000 26380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08161e+03 1.22916e+04 3.71942e+01 4.32113e+01 -9.13780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47683e+04 -1.52699e+04 -1.25963e+05 3.15275e+04 -9.44350e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 5.68482e+01 2.00966e-04 DD step 1319499 load imb.: force 19.9% Step Time Lambda 1319500 26390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85878e+03 1.23928e+04 5.56548e+01 6.90998e+01 -9.07178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47432e+04 -1.52950e+04 -1.25380e+05 3.17567e+04 -9.36229e+04 Temperature Pressure (bar) Constr. rmsd 3.03768e+02 5.51930e+01 2.03770e-04 DD step 1319999 load imb.: force 22.7% Step Time Lambda 1320000 26400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01263e+03 1.21588e+04 1.54455e+01 5.37302e+01 -9.11580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44005e+04 -1.52577e+04 -1.25576e+05 3.14678e+04 -9.41078e+04 Temperature Pressure (bar) Constr. rmsd 3.01005e+02 -1.48373e+01 2.00220e-04 DD step 1320499 load imb.: force 18.0% Step Time Lambda 1320500 26410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89555e+03 1.20521e+04 2.05686e+01 8.63191e+01 -9.09755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48588e+04 -1.51014e+04 -1.25881e+05 3.14641e+04 -9.44170e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 -7.99729e+01 1.87243e-04 DD step 1320999 load imb.: force 22.6% Step Time Lambda 1321000 26420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96166e+03 1.21521e+04 3.24387e+01 7.08583e+01 -9.07740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50523e+04 -1.51844e+04 -1.25794e+05 3.13939e+04 -9.43999e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 -8.28868e+01 1.85318e-04 DD step 1321499 load imb.: force 18.0% Step Time Lambda 1321500 26430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02646e+03 1.23447e+04 3.23720e+01 5.53746e+01 -9.14512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54885e+04 -1.52796e+04 -1.26760e+05 3.12469e+04 -9.55134e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 4.24444e+01 1.91754e-04 DD step 1321999 load imb.: force 22.0% Step Time Lambda 1322000 26440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92847e+03 1.24285e+04 2.79036e+01 6.52394e+01 -9.11217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44828e+04 -1.52894e+04 -1.25444e+05 3.14839e+04 -9.39599e+04 Temperature Pressure (bar) Constr. rmsd 3.01159e+02 1.69323e+01 1.99709e-04 DD step 1322499 load imb.: force 20.9% Step Time Lambda 1322500 26450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02905e+03 1.22385e+04 2.73155e+01 3.98699e+01 -9.07400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49703e+04 -1.52870e+04 -1.25663e+05 3.17802e+04 -9.38824e+04 Temperature Pressure (bar) Constr. rmsd 3.03993e+02 8.54452e+01 1.99686e-04 DD step 1322999 load imb.: force 20.9% Step Time Lambda 1323000 26460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99738e+03 1.24437e+04 2.74118e+01 4.84415e+01 -9.06572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50851e+04 -1.53517e+04 -1.25577e+05 3.20162e+04 -9.35609e+04 Temperature Pressure (bar) Constr. rmsd 3.06250e+02 3.08092e+01 2.13524e-04 DD step 1323499 load imb.: force 19.6% Step Time Lambda 1323500 26470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05185e+03 1.21163e+04 2.52144e+01 6.83546e+01 -9.11181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48577e+04 -1.52355e+04 -1.25950e+05 3.15333e+04 -9.44163e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 -1.47233e+01 2.06915e-04 DD step 1323999 load imb.: force 21.1% Step Time Lambda 1324000 26480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19678e+03 1.21786e+04 2.46848e+01 7.04852e+01 -9.12632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49378e+04 -1.53684e+04 -1.26099e+05 3.08984e+04 -9.52005e+04 Temperature Pressure (bar) Constr. rmsd 2.95558e+02 5.19962e+01 1.86995e-04 DD step 1324499 load imb.: force 22.1% Step Time Lambda 1324500 26490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89924e+03 1.22738e+04 1.75729e+01 6.97688e+01 -9.11904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46932e+04 -1.51970e+04 -1.25820e+05 3.10690e+04 -9.47512e+04 Temperature Pressure (bar) Constr. rmsd 2.97190e+02 -1.37236e+02 1.92221e-04 DD step 1324999 load imb.: force 20.4% Step Time Lambda 1325000 26500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14150e+03 1.22835e+04 3.33644e+01 5.70697e+01 -9.17251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47902e+04 -1.52795e+04 -1.26279e+05 3.14111e+04 -9.48682e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 -3.02311e+01 1.93456e-04 DD step 1325499 load imb.: force 18.2% Step Time Lambda 1325500 26510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24208e+03 1.22995e+04 2.13839e+01 7.01586e+01 -9.05778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50642e+04 -1.51868e+04 -1.25196e+05 3.14109e+04 -9.37847e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 6.96988e+01 1.89147e-04 DD step 1325999 load imb.: force 20.9% Step Time Lambda 1326000 26520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30552e+03 1.21667e+04 2.23341e+01 6.14452e+01 -9.15710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45647e+04 -1.53251e+04 -1.25905e+05 3.07425e+04 -9.51623e+04 Temperature Pressure (bar) Constr. rmsd 2.94067e+02 -3.80064e+01 1.84858e-04 DD step 1326499 load imb.: force 21.5% Step Time Lambda 1326500 26530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18492e+03 1.24586e+04 3.38135e+01 5.83993e+01 -9.08320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52988e+04 -1.54912e+04 -1.25886e+05 3.14114e+04 -9.44750e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 -3.27421e+01 2.03885e-04 DD step 1326999 load imb.: force 20.0% Step Time Lambda 1327000 26540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13246e+03 1.23837e+04 2.46750e+01 5.73470e+01 -9.14905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48186e+04 -1.52699e+04 -1.25981e+05 3.13642e+04 -9.46166e+04 Temperature Pressure (bar) Constr. rmsd 3.00014e+02 1.87123e+01 1.90911e-04 DD step 1327499 load imb.: force 20.2% Step Time Lambda 1327500 26550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01091e+03 1.22087e+04 3.28464e+01 7.71244e+01 -9.11975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49063e+04 -1.52425e+04 -1.26017e+05 3.11349e+04 -9.48819e+04 Temperature Pressure (bar) Constr. rmsd 2.97820e+02 1.50387e+01 1.87269e-04 DD step 1327999 load imb.: force 18.2% Step Time Lambda 1328000 26560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11570e+03 1.21506e+04 2.38853e+01 6.26498e+01 -9.08435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49157e+04 -1.52856e+04 -1.25692e+05 3.15428e+04 -9.41491e+04 Temperature Pressure (bar) Constr. rmsd 3.01722e+02 9.30003e+01 1.91628e-04 DD step 1328499 load imb.: force 20.0% Step Time Lambda 1328500 26570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02399e+03 1.23120e+04 2.60508e+01 5.33370e+01 -9.14533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47310e+04 -1.52752e+04 -1.26044e+05 3.11447e+04 -9.48995e+04 Temperature Pressure (bar) Constr. rmsd 2.97914e+02 -8.03413e+01 1.93798e-04 DD step 1328999 load imb.: force 21.6% Step Time Lambda 1329000 26580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02376e+03 1.20089e+04 2.68639e+01 4.99249e+01 -9.14286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46161e+04 -1.51180e+04 -1.26053e+05 3.10327e+04 -9.50206e+04 Temperature Pressure (bar) Constr. rmsd 2.96843e+02 4.41515e+00 1.85583e-04 DD step 1329499 load imb.: force 20.0% Step Time Lambda 1329500 26590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91880e+03 1.21597e+04 1.75079e+01 6.90035e+01 -9.11560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45980e+04 -1.51057e+04 -1.25695e+05 3.12557e+04 -9.44390e+04 Temperature Pressure (bar) Constr. rmsd 2.98976e+02 -1.96001e+01 1.95786e-04 DD step 1329999 load imb.: force 20.3% Step Time Lambda 1330000 26600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98950e+03 1.23518e+04 2.04457e+01 7.25004e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55301e+04 -1.53980e+04 -1.26576e+05 3.13777e+04 -9.51988e+04 Temperature Pressure (bar) Constr. rmsd 3.00143e+02 3.88334e+00 1.98258e-04 DD step 1330499 load imb.: force 20.3% Step Time Lambda 1330500 26610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98592e+03 1.23062e+04 2.33993e+01 7.34871e+01 -9.07086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54080e+04 -1.52965e+04 -1.26024e+05 3.15247e+04 -9.44993e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 -6.35109e+01 1.96103e-04 DD step 1330999 load imb.: force 18.8% Step Time Lambda 1331000 26620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10968e+03 1.23897e+04 2.52704e+01 5.23261e+01 -9.12774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49563e+04 -1.52263e+04 -1.25883e+05 3.13936e+04 -9.44894e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 1.24161e+02 2.14131e-04 DD step 1331499 load imb.: force 21.8% Step Time Lambda 1331500 26630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97061e+03 1.22283e+04 2.57322e+01 5.55197e+01 -9.13566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47399e+04 -1.52556e+04 -1.26072e+05 3.16097e+04 -9.44622e+04 Temperature Pressure (bar) Constr. rmsd 3.02363e+02 -1.26782e+01 2.00494e-04 DD step 1331999 load imb.: force 20.3% Step Time Lambda 1332000 26640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06572e+03 1.21871e+04 2.38724e+01 7.48108e+01 -9.10096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44146e+04 -1.51410e+04 -1.25214e+05 3.12460e+04 -9.39677e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 4.69224e+01 1.97639e-04 DD step 1332499 load imb.: force 19.6% Step Time Lambda 1332500 26650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88424e+03 1.23911e+04 2.19849e+01 7.01533e+01 -9.10305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53581e+04 -1.52951e+04 -1.26316e+05 3.13848e+04 -9.49315e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 -1.48849e+01 2.02806e-04 DD step 1332999 load imb.: force 19.0% Step Time Lambda 1333000 26660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03785e+03 1.21342e+04 2.78527e+01 5.03899e+01 -9.12805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44275e+04 -1.51139e+04 -1.25572e+05 3.17855e+04 -9.37861e+04 Temperature Pressure (bar) Constr. rmsd 3.04044e+02 -2.70120e+01 1.92688e-04 DD step 1333499 load imb.: force 23.4% Step Time Lambda 1333500 26670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90817e+03 1.22162e+04 3.49930e+01 5.64290e+01 -9.09743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44665e+04 -1.51995e+04 -1.25425e+05 3.14533e+04 -9.39712e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 1.39259e+02 1.95989e-04 DD step 1333999 load imb.: force 21.1% Step Time Lambda 1334000 26680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02492e+03 1.23981e+04 3.21791e+01 5.86134e+01 -9.08363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56978e+04 -1.52907e+04 -1.26311e+05 3.14016e+04 -9.49094e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 8.38691e+01 1.96445e-04 DD step 1334499 load imb.: force 17.5% Step Time Lambda 1334500 26690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07089e+03 1.24233e+04 3.20924e+01 6.85143e+01 -9.09144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46614e+04 -1.52340e+04 -1.25215e+05 3.14263e+04 -9.37887e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -4.77036e+01 1.95306e-04 DD step 1334999 load imb.: force 26.3% Step Time Lambda 1335000 26700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10461e+03 1.21682e+04 3.95760e+01 6.19284e+01 -9.10929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45322e+04 -1.53688e+04 -1.25620e+05 3.15319e+04 -9.40877e+04 Temperature Pressure (bar) Constr. rmsd 3.01618e+02 -3.20733e+01 2.06239e-04 DD step 1335499 load imb.: force 20.9% Step Time Lambda 1335500 26710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92723e+03 1.23487e+04 3.03345e+01 5.04545e+01 -9.11682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48603e+04 -1.52548e+04 -1.25927e+05 3.17181e+04 -9.42085e+04 Temperature Pressure (bar) Constr. rmsd 3.03399e+02 1.52420e+01 2.13965e-04 DD step 1335999 load imb.: force 18.8% Step Time Lambda 1336000 26720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09727e+03 1.21481e+04 3.18850e+01 9.14776e+01 -9.06565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49094e+04 -1.53425e+04 -1.25540e+05 3.19859e+04 -9.35538e+04 Temperature Pressure (bar) Constr. rmsd 3.05960e+02 -1.81645e+01 1.95360e-04 DD step 1336499 load imb.: force 18.2% Step Time Lambda 1336500 26730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09994e+03 1.21320e+04 4.33598e+01 6.02359e+01 -9.10843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45688e+04 -1.52057e+04 -1.25523e+05 3.11024e+04 -9.44208e+04 Temperature Pressure (bar) Constr. rmsd 2.97510e+02 4.51823e+01 1.84308e-04 DD step 1336999 load imb.: force 18.8% Step Time Lambda 1337000 26740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23888e+03 1.24617e+04 2.96253e+01 6.03019e+01 -9.07914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51928e+04 -1.54493e+04 -1.25643e+05 3.13943e+04 -9.42487e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 -9.02874e+01 1.93063e-04 DD step 1337499 load imb.: force 20.5% Step Time Lambda 1337500 26750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07800e+03 1.22997e+04 4.24669e+01 6.60499e+01 -9.07782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48615e+04 -1.54872e+04 -1.25641e+05 3.09900e+04 -9.46506e+04 Temperature Pressure (bar) Constr. rmsd 2.96435e+02 -4.96185e+00 2.01414e-04 DD step 1337999 load imb.: force 19.2% Step Time Lambda 1338000 26760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89767e+03 1.23314e+04 2.23183e+01 6.72719e+01 -9.05109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48992e+04 -1.52672e+04 -1.25359e+05 3.12349e+04 -9.41237e+04 Temperature Pressure (bar) Constr. rmsd 2.98777e+02 1.59674e+01 1.84425e-04 DD step 1338499 load imb.: force 25.4% Step Time Lambda 1338500 26770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04972e+03 1.22270e+04 2.31192e+01 6.68341e+01 -9.09641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49107e+04 -1.52435e+04 -1.25752e+05 3.13547e+04 -9.43969e+04 Temperature Pressure (bar) Constr. rmsd 2.99923e+02 -7.48198e+01 1.95214e-04 DD step 1338999 load imb.: force 20.5% Step Time Lambda 1339000 26780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12529e+03 1.23953e+04 1.94233e+01 6.88060e+01 -9.11136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48051e+04 -1.52246e+04 -1.25534e+05 3.20850e+04 -9.34495e+04 Temperature Pressure (bar) Constr. rmsd 3.06908e+02 9.77664e-01 2.03484e-04 DD step 1339499 load imb.: force 19.8% Step Time Lambda 1339500 26790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10359e+03 1.23069e+04 2.89127e+01 5.78820e+01 -9.10290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51251e+04 -1.52868e+04 -1.25944e+05 3.11125e+04 -9.48311e+04 Temperature Pressure (bar) Constr. rmsd 2.97606e+02 6.32741e+00 1.89853e-04 DD step 1339999 load imb.: force 18.1% Step Time Lambda 1340000 26800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99561e+03 1.21692e+04 2.65092e+01 6.97113e+01 -9.13529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53625e+04 -1.53363e+04 -1.26791e+05 3.14098e+04 -9.53808e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 2.73749e+01 1.92076e-04 DD step 1340499 load imb.: force 20.0% Step Time Lambda 1340500 26810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07803e+03 1.25070e+04 2.27470e+01 6.94249e+01 -9.12502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53158e+04 -1.55825e+04 -1.26471e+05 3.11726e+04 -9.52986e+04 Temperature Pressure (bar) Constr. rmsd 2.98181e+02 7.54629e+01 2.03693e-04 DD step 1340999 load imb.: force 18.0% Step Time Lambda 1341000 26820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07797e+03 1.21418e+04 2.37302e+01 6.12195e+01 -9.13325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45988e+04 -1.51923e+04 -1.25819e+05 3.11622e+04 -9.46567e+04 Temperature Pressure (bar) Constr. rmsd 2.98081e+02 -3.60553e+00 1.98006e-04 DD step 1341499 load imb.: force 22.0% Step Time Lambda 1341500 26830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99504e+03 1.21105e+04 2.90700e+01 7.18340e+01 -9.07481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45372e+04 -1.51388e+04 -1.25218e+05 3.16350e+04 -9.35826e+04 Temperature Pressure (bar) Constr. rmsd 3.02604e+02 4.75836e+01 1.94827e-04 DD step 1341999 load imb.: force 21.1% Step Time Lambda 1342000 26840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04276e+03 1.22857e+04 1.93300e+01 7.54331e+01 -9.06912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52886e+04 -1.51615e+04 -1.25718e+05 3.13328e+04 -9.43852e+04 Temperature Pressure (bar) Constr. rmsd 2.99713e+02 -2.28217e+01 1.97960e-04 DD step 1342499 load imb.: force 22.6% Step Time Lambda 1342500 26850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37979e+03 1.25877e+04 3.39379e+01 6.13746e+01 -9.12418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51372e+04 -1.55750e+04 -1.25891e+05 3.09365e+04 -9.49546e+04 Temperature Pressure (bar) Constr. rmsd 2.95923e+02 1.45774e+01 2.02207e-04 DD step 1342999 load imb.: force 21.1% Step Time Lambda 1343000 26860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18075e+03 1.22854e+04 5.08984e+01 7.37931e+01 -9.11284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51025e+04 -1.53569e+04 -1.25997e+05 3.13031e+04 -9.46939e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 -8.22769e+01 1.96856e-04 DD step 1343499 load imb.: force 24.9% Step Time Lambda 1343500 26870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87091e+03 1.21512e+04 2.95818e+01 5.32049e+01 -9.07795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52023e+04 -1.53555e+04 -1.26232e+05 3.13086e+04 -9.49238e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 3.03367e+01 1.96952e-04 DD step 1343999 load imb.: force 24.5% Step Time Lambda 1344000 26880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05025e+03 1.21033e+04 2.48107e+01 5.03530e+01 -9.11434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46402e+04 -1.51858e+04 -1.25741e+05 3.15434e+04 -9.41973e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 9.51272e+01 2.07158e-04 DD step 1344499 load imb.: force 20.7% Step Time Lambda 1344500 26890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02434e+03 1.22301e+04 1.94985e+01 6.83643e+01 -9.13183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48102e+04 -1.51333e+04 -1.25920e+05 3.16241e+04 -9.42954e+04 Temperature Pressure (bar) Constr. rmsd 3.02500e+02 -2.42110e+01 1.98454e-04 DD step 1344999 load imb.: force 19.2% Step Time Lambda 1345000 26900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20819e+03 1.22973e+04 4.28148e+01 4.95088e+01 -9.14720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50301e+04 -1.53666e+04 -1.26271e+05 3.10357e+04 -9.52351e+04 Temperature Pressure (bar) Constr. rmsd 2.96872e+02 -5.41472e+01 1.94319e-04 DD step 1345499 load imb.: force 21.7% Step Time Lambda 1345500 26910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20505e+03 1.22786e+04 3.00925e+01 6.89685e+01 -9.09649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59113e+04 -1.53191e+04 -1.26613e+05 3.12717e+04 -9.53408e+04 Temperature Pressure (bar) Constr. rmsd 2.99129e+02 8.91792e+01 1.88104e-04 DD step 1345999 load imb.: force 17.6% Step Time Lambda 1346000 26920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05977e+03 1.21574e+04 3.43831e+01 5.80727e+01 -9.15251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47129e+04 -1.51180e+04 -1.26046e+05 3.13235e+04 -9.47229e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 2.16498e+01 2.04258e-04 DD step 1346499 load imb.: force 22.5% Step Time Lambda 1346500 26930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89780e+03 1.23288e+04 3.28539e+01 5.82246e+01 -9.16886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46892e+04 -1.52538e+04 -1.26314e+05 3.13100e+04 -9.50038e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 8.33174e+01 1.97541e-04 DD step 1346999 load imb.: force 19.8% Step Time Lambda 1347000 26940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99968e+03 1.22342e+04 2.10486e+01 7.60946e+01 -9.08844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47941e+04 -1.52235e+04 -1.25571e+05 3.10390e+04 -9.45319e+04 Temperature Pressure (bar) Constr. rmsd 2.96904e+02 -4.66009e+01 1.99776e-04 DD step 1347499 load imb.: force 24.8% Step Time Lambda 1347500 26950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22845e+03 1.24893e+04 3.35141e+01 6.55549e+01 -9.13066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49476e+04 -1.53971e+04 -1.25835e+05 3.19984e+04 -9.38361e+04 Temperature Pressure (bar) Constr. rmsd 3.06081e+02 -8.00052e+01 1.98949e-04 DD step 1347999 load imb.: force 20.4% Step Time Lambda 1348000 26960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02769e+03 1.23124e+04 2.25495e+01 5.08777e+01 -9.09669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54166e+04 -1.52345e+04 -1.26205e+05 3.10418e+04 -9.51628e+04 Temperature Pressure (bar) Constr. rmsd 2.96930e+02 1.07727e+01 1.94561e-04 DD step 1348499 load imb.: force 20.0% Step Time Lambda 1348500 26970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19363e+03 1.22034e+04 3.57570e+01 1.00461e+02 -9.19196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43429e+04 -1.52394e+04 -1.25969e+05 3.15180e+04 -9.44506e+04 Temperature Pressure (bar) Constr. rmsd 3.01486e+02 -6.56899e+01 1.94042e-04 DD step 1348999 load imb.: force 20.0% Step Time Lambda 1349000 26980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10687e+03 1.22946e+04 3.90370e+01 4.48031e+01 -9.12247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49021e+04 -1.52873e+04 -1.25929e+05 3.13295e+04 -9.45993e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 -8.07884e+01 2.00191e-04 DD step 1349499 load imb.: force 19.1% Step Time Lambda 1349500 26990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19304e+03 1.22973e+04 2.01990e+01 8.56407e+01 -9.15671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44689e+04 -1.52713e+04 -1.25711e+05 3.16423e+04 -9.40689e+04 Temperature Pressure (bar) Constr. rmsd 3.02674e+02 -3.18947e+01 2.06699e-04 DD step 1349999 load imb.: force 24.7% Step Time Lambda 1350000 27000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93721e+03 1.21120e+04 2.88833e+01 5.10189e+01 -9.12754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50005e+04 -1.51653e+04 -1.26312e+05 3.12536e+04 -9.50583e+04 Temperature Pressure (bar) Constr. rmsd 2.98956e+02 1.39608e+01 1.84924e-04 DD step 1350499 load imb.: force 20.2% Step Time Lambda 1350500 27010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13563e+03 1.21438e+04 2.65192e+01 4.48632e+01 -9.06982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55309e+04 -1.52555e+04 -1.26134e+05 3.17633e+04 -9.43704e+04 Temperature Pressure (bar) Constr. rmsd 3.03831e+02 2.58246e+01 2.14658e-04 DD step 1350999 load imb.: force 19.3% Step Time Lambda 1351000 27020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09154e+03 1.22887e+04 3.33484e+01 6.42704e+01 -9.12516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46639e+04 -1.52287e+04 -1.25666e+05 3.12398e+04 -9.44265e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 -3.13249e+01 1.96962e-04 DD step 1351499 load imb.: force 20.4% Step Time Lambda 1351500 27030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99694e+03 1.24843e+04 4.20967e+01 5.58487e+01 -9.09247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51637e+04 -1.52857e+04 -1.25795e+05 3.14091e+04 -9.43858e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 2.16107e+01 1.95183e-04 DD step 1351999 load imb.: force 22.7% Step Time Lambda 1352000 27040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01156e+03 1.22832e+04 3.54870e+01 6.19975e+01 -9.08874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52225e+04 -1.53330e+04 -1.26051e+05 3.11753e+04 -9.48754e+04 Temperature Pressure (bar) Constr. rmsd 2.98207e+02 -9.73723e+00 1.94556e-04 Writing checkpoint, step 1352370 at Thu Nov 27 16:17:35 2014 DD step 1352499 load imb.: force 19.8% Step Time Lambda 1352500 27050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21860e+03 1.23465e+04 1.79259e+01 7.95196e+01 -9.15804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46668e+04 -1.53285e+04 -1.25913e+05 3.15837e+04 -9.43294e+04 Temperature Pressure (bar) Constr. rmsd 3.02113e+02 -1.06490e+02 1.92811e-04 DD step 1352999 load imb.: force 18.0% Step Time Lambda 1353000 27060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00138e+03 1.22133e+04 3.30566e+01 5.78649e+01 -9.12661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47366e+04 -1.51750e+04 -1.25872e+05 3.11299e+04 -9.47422e+04 Temperature Pressure (bar) Constr. rmsd 2.97772e+02 -4.62947e+01 1.88322e-04 DD step 1353499 load imb.: force 22.2% Step Time Lambda 1353500 27070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95349e+03 1.22660e+04 4.09649e+01 5.33605e+01 -9.08080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47908e+04 -1.53220e+04 -1.25607e+05 3.14715e+04 -9.41355e+04 Temperature Pressure (bar) Constr. rmsd 3.01040e+02 7.31494e+01 2.02705e-04 DD step 1353999 load imb.: force 17.7% Step Time Lambda 1354000 27080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98025e+03 1.21100e+04 2.48871e+01 8.51644e+01 -9.10979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44524e+04 -1.51337e+04 -1.25484e+05 3.16023e+04 -9.38814e+04 Temperature Pressure (bar) Constr. rmsd 3.02291e+02 -9.91278e+01 1.97585e-04 DD step 1354499 load imb.: force 19.6% Step Time Lambda 1354500 27090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94197e+03 1.21233e+04 2.68335e+01 7.73675e+01 -9.13370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41643e+04 -1.51787e+04 -1.25511e+05 3.11227e+04 -9.43878e+04 Temperature Pressure (bar) Constr. rmsd 2.97704e+02 1.81541e+00 1.97546e-04 DD step 1354999 load imb.: force 16.7% Step Time Lambda 1355000 27100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06160e+03 1.19207e+04 2.50724e+01 6.49087e+01 -9.16483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41348e+04 -1.51120e+04 -1.25823e+05 3.16692e+04 -9.41536e+04 Temperature Pressure (bar) Constr. rmsd 3.02931e+02 -1.03555e+02 1.86464e-04 DD step 1355499 load imb.: force 20.1% Step Time Lambda 1355500 27110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14975e+03 1.21650e+04 2.89583e+01 6.11586e+01 -9.18639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42195e+04 -1.51172e+04 -1.25796e+05 3.15411e+04 -9.42547e+04 Temperature Pressure (bar) Constr. rmsd 3.01706e+02 -3.64613e+01 2.12360e-04 DD step 1355999 load imb.: force 20.2% Step Time Lambda 1356000 27120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21766e+03 1.23115e+04 2.95904e+01 5.29551e+01 -9.08769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54103e+04 -1.53457e+04 -1.26021e+05 3.11030e+04 -9.49184e+04 Temperature Pressure (bar) Constr. rmsd 2.97515e+02 -2.80892e+01 2.00340e-04 DD step 1356499 load imb.: force 21.2% Step Time Lambda 1356500 27130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06410e+03 1.22000e+04 2.60106e+01 9.01406e+01 -9.14772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44664e+04 -1.51773e+04 -1.25741e+05 3.12077e+04 -9.45329e+04 Temperature Pressure (bar) Constr. rmsd 2.98517e+02 -3.25673e+01 1.87598e-04 DD step 1356999 load imb.: force 23.6% Step Time Lambda 1357000 27140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90343e+03 1.19970e+04 3.95296e+01 7.45937e+01 -9.09573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43693e+04 -1.52431e+04 -1.25555e+05 3.16403e+04 -9.39148e+04 Temperature Pressure (bar) Constr. rmsd 3.02655e+02 3.07796e+01 1.99102e-04 DD step 1357499 load imb.: force 22.6% Step Time Lambda 1357500 27150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17812e+03 1.21807e+04 2.12581e+01 5.50394e+01 -9.14032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51806e+04 -1.53049e+04 -1.26454e+05 3.12744e+04 -9.51792e+04 Temperature Pressure (bar) Constr. rmsd 2.99154e+02 3.45461e+01 1.91688e-04 DD step 1357999 load imb.: force 21.1% Step Time Lambda 1358000 27160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36099e+03 1.21638e+04 2.22684e+01 4.23161e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50217e+04 -1.53944e+04 -1.26023e+05 3.12741e+04 -9.47487e+04 Temperature Pressure (bar) Constr. rmsd 2.99152e+02 -3.42927e+00 1.88920e-04 DD step 1358499 load imb.: force 18.5% Step Time Lambda 1358500 27170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21993e+03 1.22130e+04 3.15347e+01 5.57422e+01 -9.15459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45658e+04 -1.53038e+04 -1.25895e+05 3.07536e+04 -9.51417e+04 Temperature Pressure (bar) Constr. rmsd 2.94173e+02 -2.89223e+01 1.97836e-04 DD step 1358999 load imb.: force 17.3% Step Time Lambda 1359000 27180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32128e+03 1.23335e+04 2.57543e+01 4.94220e+01 -9.17094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45591e+04 -1.52884e+04 -1.25827e+05 3.16223e+04 -9.42047e+04 Temperature Pressure (bar) Constr. rmsd 3.02483e+02 -8.72261e+01 1.98324e-04 DD step 1359499 load imb.: force 21.3% Step Time Lambda 1359500 27190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04504e+03 1.22290e+04 1.96239e+01 5.23022e+01 -9.12766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49152e+04 -1.52869e+04 -1.26133e+05 3.08912e+04 -9.52416e+04 Temperature Pressure (bar) Constr. rmsd 2.95490e+02 2.89555e+01 1.83655e-04 DD step 1359999 load imb.: force 19.0% Step Time Lambda 1360000 27200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04041e+03 1.19155e+04 2.45407e+01 6.45730e+01 -9.10813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45583e+04 -1.50675e+04 -1.25662e+05 3.10917e+04 -9.45703e+04 Temperature Pressure (bar) Constr. rmsd 2.97408e+02 -2.55620e+01 1.91757e-04 DD step 1360499 load imb.: force 19.5% Step Time Lambda 1360500 27210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09036e+03 1.23607e+04 2.33848e+01 5.24844e+01 -9.13347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44420e+04 -1.51267e+04 -1.25376e+05 3.18232e+04 -9.35533e+04 Temperature Pressure (bar) Constr. rmsd 3.04405e+02 -3.57020e+01 2.06050e-04 DD step 1360999 load imb.: force 21.4% Step Time Lambda 1361000 27220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16286e+03 1.23036e+04 1.80044e+01 4.75169e+01 -9.09117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.52624e+04 -1.25441e+05 3.14130e+04 -9.40279e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 -2.73599e+01 1.94719e-04 DD step 1361499 load imb.: force 19.7% Step Time Lambda 1361500 27230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01666e+03 1.23603e+04 3.19723e+01 5.74610e+01 -9.11652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49039e+04 -1.52429e+04 -1.25846e+05 3.09785e+04 -9.48672e+04 Temperature Pressure (bar) Constr. rmsd 2.96324e+02 -2.01615e+01 1.89967e-04 DD step 1361999 load imb.: force 19.9% Step Time Lambda 1362000 27240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10689e+03 1.23428e+04 2.36663e+01 6.95501e+01 -9.16364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53660e+04 -1.52647e+04 -1.26724e+05 3.18231e+04 -9.49011e+04 Temperature Pressure (bar) Constr. rmsd 3.04403e+02 -3.71716e+01 2.01857e-04 DD step 1362499 load imb.: force 23.0% Step Time Lambda 1362500 27250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02548e+03 1.24302e+04 2.67339e+01 4.37453e+01 -9.14069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53378e+04 -1.51971e+04 -1.26416e+05 3.12774e+04 -9.51384e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 1.93845e+01 2.00373e-04 DD step 1362999 load imb.: force 20.4% Step Time Lambda 1363000 27260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10462e+03 1.22740e+04 4.50104e+01 3.81331e+01 -9.09332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46930e+04 -1.52435e+04 -1.25408e+05 3.17974e+04 -9.36106e+04 Temperature Pressure (bar) Constr. rmsd 3.04158e+02 -2.38884e+01 1.99006e-04 DD step 1363499 load imb.: force 21.1% Step Time Lambda 1363500 27270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96250e+03 1.21601e+04 3.66179e+01 6.02671e+01 -9.06948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44640e+04 -1.52538e+04 -1.25193e+05 3.12068e+04 -9.39863e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 -7.73482e+00 2.01423e-04 DD step 1363999 load imb.: force 18.3% Step Time Lambda 1364000 27280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12493e+03 1.23630e+04 2.33944e+01 8.00065e+01 -9.09157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51744e+04 -1.53238e+04 -1.25822e+05 3.17369e+04 -9.40856e+04 Temperature Pressure (bar) Constr. rmsd 3.03579e+02 -6.45776e+01 2.04049e-04 DD step 1364499 load imb.: force 18.3% Step Time Lambda 1364500 27290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87322e+03 1.24444e+04 3.19350e+01 5.83817e+01 -9.11229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52253e+04 -1.50944e+04 -1.26035e+05 3.13286e+04 -9.47061e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 8.33591e+00 1.95482e-04 DD step 1364999 load imb.: force 19.4% Step Time Lambda 1365000 27300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07595e+03 1.23732e+04 2.24519e+01 6.40326e+01 -9.05270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52941e+04 -1.54846e+04 -1.25770e+05 3.20149e+04 -9.37552e+04 Temperature Pressure (bar) Constr. rmsd 3.06238e+02 1.04502e+01 1.91272e-04 DD step 1365499 load imb.: force 24.4% Step Time Lambda 1365500 27310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95195e+03 1.21287e+04 4.67929e+01 5.87405e+01 -9.10817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50636e+04 -1.50997e+04 -1.26059e+05 3.15705e+04 -9.44883e+04 Temperature Pressure (bar) Constr. rmsd 3.01988e+02 5.13307e+01 1.99175e-04 DD step 1365999 load imb.: force 22.4% Step Time Lambda 1366000 27320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16956e+03 1.22503e+04 3.04479e+01 4.32316e+01 -9.12639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47373e+04 -1.52359e+04 -1.25744e+05 3.17224e+04 -9.40212e+04 Temperature Pressure (bar) Constr. rmsd 3.03440e+02 6.48836e+01 1.90882e-04 DD step 1366499 load imb.: force 19.8% Step Time Lambda 1366500 27330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11505e+03 1.24160e+04 2.59134e+01 4.66229e+01 -9.12381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50172e+04 -1.54326e+04 -1.26084e+05 3.08281e+04 -9.52563e+04 Temperature Pressure (bar) Constr. rmsd 2.94886e+02 2.01016e+01 1.93848e-04 DD step 1366999 load imb.: force 18.1% Step Time Lambda 1367000 27340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21253e+03 1.22659e+04 2.93616e+01 8.19136e+01 -9.12007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48033e+04 -1.54203e+04 -1.25835e+05 3.13326e+04 -9.45021e+04 Temperature Pressure (bar) Constr. rmsd 2.99711e+02 7.81459e+01 1.92248e-04 DD step 1367499 load imb.: force 26.1% Step Time Lambda 1367500 27350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93066e+03 1.22517e+04 2.37936e+01 6.45206e+01 -9.08565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45634e+04 -1.52522e+04 -1.25401e+05 3.12709e+04 -9.41305e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 -5.35179e+01 1.88015e-04 DD step 1367999 load imb.: force 18.9% Step Time Lambda 1368000 27360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94219e+03 1.22654e+04 3.93146e+01 4.33859e+01 -9.14409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46506e+04 -1.52751e+04 -1.26076e+05 3.14388e+04 -9.46374e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 -2.04021e+01 2.09635e-04 DD step 1368499 load imb.: force 19.2% Step Time Lambda 1368500 27370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07342e+03 1.22646e+04 2.64796e+01 6.50398e+01 -9.13224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44220e+04 -1.51962e+04 -1.25511e+05 3.16123e+04 -9.38988e+04 Temperature Pressure (bar) Constr. rmsd 3.02387e+02 -7.60266e+01 1.97469e-04 DD step 1368999 load imb.: force 22.1% Step Time Lambda 1369000 27380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10726e+03 1.21281e+04 2.04736e+01 6.22767e+01 -9.16532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38609e+04 -1.50441e+04 -1.25240e+05 3.14079e+04 -9.38322e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 1.01161e+01 2.02857e-04 DD step 1369499 load imb.: force 16.9% Step Time Lambda 1369500 27390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08468e+03 1.22089e+04 4.66295e+01 5.55076e+01 -9.12588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45861e+04 -1.52089e+04 -1.25658e+05 3.14240e+04 -9.42341e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 -7.21641e+00 1.90691e-04 DD step 1369999 load imb.: force 19.3% Step Time Lambda 1370000 27400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97088e+03 1.21247e+04 2.63649e+01 6.11365e+01 -9.10505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41517e+04 -1.50892e+04 -1.25108e+05 3.13835e+04 -9.37248e+04 Temperature Pressure (bar) Constr. rmsd 3.00199e+02 -9.49156e+01 2.13039e-04 DD step 1370499 load imb.: force 19.8% Step Time Lambda 1370500 27410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09092e+03 1.21322e+04 4.14482e+01 6.76904e+01 -9.11474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45606e+04 -1.52094e+04 -1.25585e+05 3.14587e+04 -9.41265e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 6.85160e+00 1.92568e-04 DD step 1370999 load imb.: force 19.1% Step Time Lambda 1371000 27420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91035e+03 1.21396e+04 3.85617e+01 6.12899e+01 -9.04706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51850e+04 -1.52539e+04 -1.25760e+05 3.09712e+04 -9.47885e+04 Temperature Pressure (bar) Constr. rmsd 2.96255e+02 5.85558e+01 2.07794e-04 DD step 1371499 load imb.: force 18.1% Step Time Lambda 1371500 27430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07483e+03 1.21453e+04 3.43261e+01 6.62612e+01 -9.15396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40701e+04 -1.51038e+04 -1.25393e+05 3.18310e+04 -9.35618e+04 Temperature Pressure (bar) Constr. rmsd 3.04479e+02 -9.77913e+01 2.00887e-04 DD step 1371999 load imb.: force 22.8% Step Time Lambda 1372000 27440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18054e+03 1.21725e+04 3.91757e+01 6.73874e+01 -9.13708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47365e+04 -1.53096e+04 -1.25957e+05 3.16535e+04 -9.43038e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 8.75048e+00 1.99440e-04 DD step 1372499 load imb.: force 17.1% Step Time Lambda 1372500 27450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03480e+03 1.24881e+04 5.53513e+01 6.13552e+01 -9.14263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51401e+04 -1.53436e+04 -1.26270e+05 3.17798e+04 -9.44905e+04 Temperature Pressure (bar) Constr. rmsd 3.03990e+02 6.03263e+01 1.97834e-04 DD step 1372999 load imb.: force 22.7% Step Time Lambda 1373000 27460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25980e+03 1.23425e+04 3.82055e+01 6.56756e+01 -9.10974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51642e+04 -1.53514e+04 -1.25907e+05 3.14834e+04 -9.44234e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 7.11820e+01 1.92729e-04 DD step 1373499 load imb.: force 19.4% Step Time Lambda 1373500 27470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14255e+03 1.21446e+04 4.64633e+01 4.09000e+01 -9.12388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44998e+04 -1.52622e+04 -1.25626e+05 3.13022e+04 -9.43241e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 -4.29908e+01 1.86435e-04 DD step 1373999 load imb.: force 25.3% Step Time Lambda 1374000 27480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33667e+03 1.22850e+04 2.54150e+01 5.81618e+01 -9.14173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46253e+04 -1.51926e+04 -1.25530e+05 3.20405e+04 -9.34895e+04 Temperature Pressure (bar) Constr. rmsd 3.06483e+02 -5.74434e+01 2.08103e-04 DD step 1374499 load imb.: force 20.5% Step Time Lambda 1374500 27490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16094e+03 1.23672e+04 1.57930e+01 6.33160e+01 -9.07245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50118e+04 -1.53330e+04 -1.25462e+05 3.17174e+04 -9.37446e+04 Temperature Pressure (bar) Constr. rmsd 3.03393e+02 6.83703e+00 1.99857e-04 DD step 1374999 load imb.: force 20.7% Step Time Lambda 1375000 27500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04694e+03 1.21869e+04 2.20864e+01 5.92149e+01 -9.07720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49150e+04 -1.52476e+04 -1.25619e+05 3.11662e+04 -9.44532e+04 Temperature Pressure (bar) Constr. rmsd 2.98120e+02 1.81709e+01 1.95554e-04 DD step 1375499 load imb.: force 20.9% Step Time Lambda 1375500 27510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06248e+03 1.20515e+04 3.55864e+01 4.95052e+01 -9.12510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52200e+04 -1.52015e+04 -1.26473e+05 3.13802e+04 -9.50931e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 7.96034e+01 1.89720e-04 DD step 1375999 load imb.: force 19.6% Step Time Lambda 1376000 27520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18054e+03 1.22748e+04 4.93610e+01 6.18409e+01 -9.08679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44931e+04 -1.53051e+04 -1.25100e+05 3.12362e+04 -9.38633e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 -9.65542e+01 1.98461e-04 DD step 1376499 load imb.: force 20.3% Step Time Lambda 1376500 27530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07284e+03 1.23139e+04 2.30988e+01 5.56789e+01 -9.07375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50039e+04 -1.52986e+04 -1.25574e+05 3.11734e+04 -9.44010e+04 Temperature Pressure (bar) Constr. rmsd 2.98189e+02 6.37214e+01 2.06394e-04 DD step 1376999 load imb.: force 17.9% Step Time Lambda 1377000 27540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08531e+03 1.21621e+04 2.83066e+01 6.45735e+01 -9.07407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42991e+04 -1.51854e+04 -1.24885e+05 3.13198e+04 -9.35652e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 4.11140e+01 1.90688e-04 DD step 1377499 load imb.: force 21.0% Step Time Lambda 1377500 27550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29560e+03 1.21660e+04 2.46456e+01 6.78341e+01 -9.12003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39698e+04 -1.52431e+04 -1.24859e+05 3.10234e+04 -9.38357e+04 Temperature Pressure (bar) Constr. rmsd 2.96754e+02 7.00106e+01 2.03791e-04 DD step 1377999 load imb.: force 18.4% Step Time Lambda 1378000 27560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94597e+03 1.23083e+04 3.44967e+01 7.99182e+01 -9.02390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52596e+04 -1.52516e+04 -1.25381e+05 3.08785e+04 -9.45029e+04 Temperature Pressure (bar) Constr. rmsd 2.95368e+02 7.08713e+01 1.86809e-04 DD step 1378499 load imb.: force 18.6% Step Time Lambda 1378500 27570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98061e+03 1.19263e+04 4.00416e+01 5.30078e+01 -9.05261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45459e+04 -1.50314e+04 -1.25103e+05 3.10442e+04 -9.40592e+04 Temperature Pressure (bar) Constr. rmsd 2.96953e+02 -1.04125e+01 1.84762e-04 DD step 1378999 load imb.: force 17.4% Step Time Lambda 1379000 27580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17281e+03 1.22658e+04 2.01438e+01 3.87275e+01 -9.12036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47616e+04 -1.53175e+04 -1.25785e+05 3.18706e+04 -9.39146e+04 Temperature Pressure (bar) Constr. rmsd 3.04858e+02 5.67964e+01 1.97590e-04 DD step 1379499 load imb.: force 19.3% Step Time Lambda 1379500 27590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91699e+03 1.21474e+04 2.05342e+01 4.54629e+01 -9.03911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49709e+04 -1.51833e+04 -1.25415e+05 3.15836e+04 -9.38314e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 -5.76018e+01 2.00416e-04 DD step 1379999 load imb.: force 18.4% Step Time Lambda 1380000 27600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04953e+03 1.22299e+04 3.05551e+01 8.18697e+01 -9.10002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44103e+04 -1.53292e+04 -1.25348e+05 3.14650e+04 -9.38828e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 -2.59711e+01 2.03835e-04 DD step 1380499 load imb.: force 18.2% Step Time Lambda 1380500 27610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93182e+03 1.24371e+04 3.56503e+01 6.27352e+01 -9.14528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48877e+04 -1.53297e+04 -1.26203e+05 3.14871e+04 -9.47158e+04 Temperature Pressure (bar) Constr. rmsd 3.01190e+02 1.08944e+02 2.01531e-04 DD step 1380999 load imb.: force 19.5% Step Time Lambda 1381000 27620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05773e+03 1.23680e+04 3.16543e+01 7.60006e+01 -9.17852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51767e+04 -1.53467e+04 -1.26775e+05 3.11392e+04 -9.56359e+04 Temperature Pressure (bar) Constr. rmsd 2.97862e+02 1.48790e+01 1.95506e-04 DD step 1381499 load imb.: force 20.1% Step Time Lambda 1381500 27630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13640e+03 1.23467e+04 1.80596e+01 5.09249e+01 -9.08656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46054e+04 -1.54855e+04 -1.25404e+05 3.13345e+04 -9.40699e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 -3.47160e+01 2.02762e-04 DD step 1381999 load imb.: force 22.5% Step Time Lambda 1382000 27640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00191e+03 1.22278e+04 3.97026e+01 5.56852e+01 -9.17994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57221e+04 -1.51693e+04 -1.27366e+05 3.12487e+04 -9.61169e+04 Temperature Pressure (bar) Constr. rmsd 2.98909e+02 1.17939e+02 2.01384e-04 DD step 1382499 load imb.: force 16.4% Step Time Lambda 1382500 27650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03005e+03 1.22347e+04 3.02652e+01 6.16321e+01 -9.05966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47412e+04 -1.52728e+04 -1.25254e+05 3.12845e+04 -9.39695e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 -2.45280e+01 1.97509e-04 DD step 1382999 load imb.: force 24.8% Step Time Lambda 1383000 27660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13009e+03 1.20324e+04 3.25102e+01 3.62612e+01 -9.14541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47380e+04 -1.52409e+04 -1.26202e+05 3.16910e+04 -9.45108e+04 Temperature Pressure (bar) Constr. rmsd 3.03140e+02 1.24907e+02 1.89117e-04 DD step 1383499 load imb.: force 20.2% Step Time Lambda 1383500 27670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97967e+03 1.21519e+04 3.04793e+01 5.67271e+01 -9.14917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49635e+04 -1.51631e+04 -1.26400e+05 3.11984e+04 -9.52012e+04 Temperature Pressure (bar) Constr. rmsd 2.98428e+02 9.67815e+01 2.00326e-04 DD step 1383999 load imb.: force 20.5% Step Time Lambda 1384000 27680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05747e+03 1.20324e+04 3.23921e+01 7.62756e+01 -9.11439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41733e+04 -1.52502e+04 -1.25369e+05 3.13110e+04 -9.40578e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 -2.25022e+01 1.97388e-04 DD step 1384499 load imb.: force 19.8% Step Time Lambda 1384500 27690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91217e+03 1.22487e+04 3.40409e+01 5.72636e+01 -9.11191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42382e+04 -1.53260e+04 -1.25431e+05 3.09520e+04 -9.44791e+04 Temperature Pressure (bar) Constr. rmsd 2.96071e+02 -4.43920e+01 1.95400e-04 DD step 1384999 load imb.: force 19.7% Step Time Lambda 1385000 27700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24762e+03 1.22642e+04 3.93194e+01 4.15137e+01 -9.13005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47912e+04 -1.53057e+04 -1.25805e+05 3.14897e+04 -9.43151e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 -8.96161e+00 2.04871e-04 DD step 1385499 load imb.: force 21.0% Step Time Lambda 1385500 27710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07351e+03 1.22079e+04 2.82969e+01 5.79404e+01 -9.14573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45138e+04 -1.51570e+04 -1.25760e+05 3.16181e+04 -9.41423e+04 Temperature Pressure (bar) Constr. rmsd 3.02443e+02 4.27841e+00 1.98244e-04 DD step 1385999 load imb.: force 17.9% Step Time Lambda 1386000 27720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15982e+03 1.21755e+04 2.13182e+01 6.80985e+01 -9.09249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44739e+04 -1.52670e+04 -1.25241e+05 3.10646e+04 -9.41765e+04 Temperature Pressure (bar) Constr. rmsd 2.97148e+02 -3.72714e+01 2.01804e-04 DD step 1386499 load imb.: force 17.9% Step Time Lambda 1386500 27730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91620e+03 1.23355e+04 2.36654e+01 4.98289e+01 -9.11118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48539e+04 -1.53070e+04 -1.25948e+05 3.08713e+04 -9.50763e+04 Temperature Pressure (bar) Constr. rmsd 2.95299e+02 -4.36376e+01 1.89455e-04 DD step 1386999 load imb.: force 22.0% Step Time Lambda 1387000 27740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15830e+03 1.22050e+04 3.39246e+01 6.54195e+01 -9.15511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43344e+04 -1.52365e+04 -1.25659e+05 3.13183e+04 -9.43409e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 -1.70347e+01 1.95741e-04 DD step 1387499 load imb.: force 25.1% Step Time Lambda 1387500 27750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01332e+03 1.22595e+04 2.70249e+01 6.90291e+01 -9.07071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50144e+04 -1.52829e+04 -1.25636e+05 3.08670e+04 -9.47685e+04 Temperature Pressure (bar) Constr. rmsd 2.95258e+02 5.99297e+01 1.91334e-04 DD step 1387999 load imb.: force 22.9% Step Time Lambda 1388000 27760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26269e+03 1.21509e+04 2.18719e+01 6.02012e+01 -9.14394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46378e+04 -1.52685e+04 -1.25850e+05 3.19727e+04 -9.38774e+04 Temperature Pressure (bar) Constr. rmsd 3.05834e+02 6.35050e+01 2.00434e-04 DD step 1388499 load imb.: force 17.9% Step Time Lambda 1388500 27770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06952e+03 1.20741e+04 4.22402e+01 6.12962e+01 -9.09565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46393e+04 -1.52348e+04 -1.25583e+05 3.14691e+04 -9.41143e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 2.34848e+00 2.01661e-04 DD step 1388999 load imb.: force 20.0% Step Time Lambda 1389000 27780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00558e+03 1.21201e+04 2.11875e+01 7.31190e+01 -9.10894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45457e+04 -1.52050e+04 -1.25620e+05 3.11046e+04 -9.45155e+04 Temperature Pressure (bar) Constr. rmsd 2.97531e+02 -2.41193e+01 1.87178e-04 DD step 1389499 load imb.: force 16.5% Step Time Lambda 1389500 27790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17472e+03 1.22338e+04 2.99270e+01 6.48992e+01 -9.12255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51139e+04 -1.52295e+04 -1.26066e+05 3.11673e+04 -9.48983e+04 Temperature Pressure (bar) Constr. rmsd 2.98130e+02 8.53413e+00 1.99863e-04 DD step 1389999 load imb.: force 27.4% Step Time Lambda 1390000 27800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13454e+03 1.22556e+04 4.43143e+01 8.51282e+01 -9.10901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51644e+04 -1.53457e+04 -1.26081e+05 3.19745e+04 -9.41062e+04 Temperature Pressure (bar) Constr. rmsd 3.05852e+02 -5.20450e-01 1.89110e-04 DD step 1390499 load imb.: force 20.8% Step Time Lambda 1390500 27810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04089e+03 1.22303e+04 2.96261e+01 5.81872e+01 -9.09356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46644e+04 -1.53365e+04 -1.25577e+05 3.18301e+04 -9.37473e+04 Temperature Pressure (bar) Constr. rmsd 3.04470e+02 -3.96948e+01 1.98249e-04 DD step 1390999 load imb.: force 21.4% Step Time Lambda 1391000 27820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06909e+03 1.20990e+04 3.61012e+01 5.99490e+01 -9.16694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45126e+04 -1.53043e+04 -1.26222e+05 3.11523e+04 -9.50699e+04 Temperature Pressure (bar) Constr. rmsd 2.97987e+02 1.79090e+01 1.88191e-04 DD step 1391499 load imb.: force 21.3% Step Time Lambda 1391500 27830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17011e+03 1.21642e+04 2.58569e+01 5.69239e+01 -9.12720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46556e+04 -1.52851e+04 -1.25796e+05 3.17266e+04 -9.40689e+04 Temperature Pressure (bar) Constr. rmsd 3.03481e+02 -8.22783e+00 1.87954e-04 DD step 1391999 load imb.: force 17.4% Step Time Lambda 1392000 27840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18333e+03 1.20796e+04 3.20645e+01 5.41501e+01 -9.15243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37551e+04 -1.51364e+04 -1.25067e+05 3.15674e+04 -9.34992e+04 Temperature Pressure (bar) Constr. rmsd 3.01958e+02 -3.08315e+01 1.98964e-04 DD step 1392499 load imb.: force 19.1% Step Time Lambda 1392500 27850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17051e+03 1.22682e+04 3.74550e+01 6.44489e+01 -9.13462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52631e+04 -1.53809e+04 -1.26450e+05 3.15400e+04 -9.49096e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 9.38398e+01 1.92035e-04 DD step 1392999 load imb.: force 23.5% Step Time Lambda 1393000 27860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29102e+03 1.22052e+04 2.26487e+01 7.50955e+01 -9.13857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51844e+04 -1.52688e+04 -1.26245e+05 3.14786e+04 -9.47663e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 3.07507e+01 2.06651e-04 DD step 1393499 load imb.: force 18.8% Step Time Lambda 1393500 27870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10737e+03 1.23769e+04 3.45038e+01 5.75279e+01 -9.11654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49418e+04 -1.52562e+04 -1.25787e+05 3.18215e+04 -9.39656e+04 Temperature Pressure (bar) Constr. rmsd 3.04388e+02 3.32415e+01 2.06101e-04 DD step 1393999 load imb.: force 22.3% Step Time Lambda 1394000 27880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14875e+03 1.20365e+04 3.74755e+01 5.17735e+01 -9.08042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44182e+04 -1.51216e+04 -1.25069e+05 3.11586e+04 -9.39108e+04 Temperature Pressure (bar) Constr. rmsd 2.98047e+02 6.53203e+01 2.05083e-04 DD step 1394499 load imb.: force 25.2% Step Time Lambda 1394500 27890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36204e+03 1.24122e+04 3.75352e+01 1.00439e+02 -9.09923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50443e+04 -1.55739e+04 -1.25698e+05 3.14957e+04 -9.42027e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 -1.10459e+02 1.97479e-04 DD step 1394999 load imb.: force 17.9% Step Time Lambda 1395000 27900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14381e+03 1.21844e+04 3.06326e+01 5.77528e+01 -9.13927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43498e+04 -1.51175e+04 -1.25443e+05 3.13577e+04 -9.40857e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 1.40297e+01 1.97621e-04 DD step 1395499 load imb.: force 24.3% Step Time Lambda 1395500 27910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01842e+03 1.21459e+04 1.73562e+01 5.80425e+01 -9.08838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43751e+04 -1.52623e+04 -1.25281e+05 3.13439e+04 -9.39376e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 5.80979e+01 1.95004e-04 DD step 1395999 load imb.: force 18.0% Step Time Lambda 1396000 27920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13532e+03 1.21298e+04 2.48183e+01 6.91831e+01 -9.10020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52935e+04 -1.53494e+04 -1.26286e+05 3.14796e+04 -9.48062e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 7.91389e+01 1.94641e-04 DD step 1396499 load imb.: force 18.7% Step Time Lambda 1396500 27930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07614e+03 1.22680e+04 4.41140e+01 6.18410e+01 -9.12848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43970e+04 -1.51754e+04 -1.25407e+05 3.10537e+04 -9.43536e+04 Temperature Pressure (bar) Constr. rmsd 2.97043e+02 9.20185e+01 2.02112e-04 DD step 1396999 load imb.: force 20.9% Step Time Lambda 1397000 27940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07442e+03 1.23915e+04 2.25714e+01 4.80260e+01 -9.12083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54653e+04 -1.54108e+04 -1.26548e+05 3.14361e+04 -9.51118e+04 Temperature Pressure (bar) Constr. rmsd 3.00702e+02 4.06247e+01 1.95039e-04 DD step 1397499 load imb.: force 18.0% Step Time Lambda 1397500 27950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98529e+03 1.22750e+04 4.24280e+01 4.65790e+01 -9.08951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51244e+04 -1.52700e+04 -1.25940e+05 3.19021e+04 -9.40381e+04 Temperature Pressure (bar) Constr. rmsd 3.05159e+02 3.72079e+00 2.03634e-04 DD step 1397999 load imb.: force 18.2% Step Time Lambda 1398000 27960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96577e+03 1.20486e+04 2.77462e+01 4.69819e+01 -9.09722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49477e+04 -1.52042e+04 -1.26035e+05 3.14119e+04 -9.46231e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 4.39681e-01 2.01059e-04 DD step 1398499 load imb.: force 20.7% Step Time Lambda 1398500 27970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05701e+03 1.23125e+04 4.61977e+01 4.30768e+01 -9.09847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48397e+04 -1.53150e+04 -1.25681e+05 3.12864e+04 -9.43942e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 -3.74807e+01 1.96602e-04 DD step 1398999 load imb.: force 17.6% Step Time Lambda 1399000 27980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00222e+03 1.20940e+04 2.53739e+01 4.89389e+01 -9.07818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45300e+04 -1.52500e+04 -1.25391e+05 3.17207e+04 -9.36706e+04 Temperature Pressure (bar) Constr. rmsd 3.03424e+02 -3.06161e+01 1.98685e-04 DD step 1399499 load imb.: force 19.4% Step Time Lambda 1399500 27990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16616e+03 1.23481e+04 1.26222e+01 5.86982e+01 -9.15586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47954e+04 -1.54165e+04 -1.26185e+05 3.20726e+04 -9.41123e+04 Temperature Pressure (bar) Constr. rmsd 3.06790e+02 5.23154e+01 2.05382e-04 DD step 1399999 load imb.: force 20.9% Step Time Lambda 1400000 28000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07604e+03 1.24912e+04 2.55051e+01 1.11284e+02 -9.09281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51224e+04 -1.54383e+04 -1.25785e+05 3.10311e+04 -9.47538e+04 Temperature Pressure (bar) Constr. rmsd 2.96827e+02 -9.40169e+01 1.88261e-04 DD step 1400499 load imb.: force 24.7% Step Time Lambda 1400500 28010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93245e+03 1.23910e+04 2.43136e+01 6.23203e+01 -9.07782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54333e+04 -1.53970e+04 -1.26198e+05 3.18887e+04 -9.43097e+04 Temperature Pressure (bar) Constr. rmsd 3.05031e+02 4.91415e+01 2.06085e-04 DD step 1400999 load imb.: force 20.8% Step Time Lambda 1401000 28020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06564e+03 1.21788e+04 3.99497e+01 7.82163e+01 -9.11151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48728e+04 -1.52717e+04 -1.25897e+05 3.08867e+04 -9.50104e+04 Temperature Pressure (bar) Constr. rmsd 2.95446e+02 3.96394e+00 1.89622e-04 DD step 1401499 load imb.: force 21.1% Step Time Lambda 1401500 28030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11303e+03 1.23397e+04 3.75021e+01 6.20563e+01 -9.11621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49191e+04 -1.53434e+04 -1.25872e+05 3.14584e+04 -9.44140e+04 Temperature Pressure (bar) Constr. rmsd 3.00914e+02 -4.28806e+01 1.91736e-04 DD step 1401999 load imb.: force 15.7% Step Time Lambda 1402000 28040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98723e+03 1.21957e+04 2.45182e+01 6.79481e+01 -9.17800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44591e+04 -1.51353e+04 -1.26099e+05 3.11061e+04 -9.49929e+04 Temperature Pressure (bar) Constr. rmsd 2.97545e+02 6.50766e+01 1.91570e-04 DD step 1402499 load imb.: force 18.0% Step Time Lambda 1402500 28050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96710e+03 1.21899e+04 1.44257e+01 6.29963e+01 -9.07297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45951e+04 -1.51374e+04 -1.25228e+05 3.13126e+04 -9.39151e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 -1.46049e+01 2.01818e-04 DD step 1402999 load imb.: force 21.6% Step Time Lambda 1403000 28060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08353e+03 1.22938e+04 4.66235e+01 5.95222e+01 -9.14005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49609e+04 -1.54077e+04 -1.26286e+05 3.12120e+04 -9.50737e+04 Temperature Pressure (bar) Constr. rmsd 2.98558e+02 -5.32896e+01 1.87429e-04 DD step 1403499 load imb.: force 20.6% Step Time Lambda 1403500 28070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29272e+03 1.22100e+04 3.74019e+01 5.47621e+01 -9.12136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48286e+04 -1.52438e+04 -1.25691e+05 3.12824e+04 -9.44087e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 2.36924e+01 1.87961e-04 DD step 1403999 load imb.: force 22.9% Step Time Lambda 1404000 28080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04551e+03 1.21744e+04 2.29424e+01 5.85397e+01 -9.06138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44193e+04 -1.51799e+04 -1.24912e+05 3.12406e+04 -9.36710e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 -2.89532e+01 2.00223e-04 DD step 1404499 load imb.: force 23.1% Step Time Lambda 1404500 28090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16740e+03 1.24089e+04 2.77174e+01 7.40376e+01 -9.07692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45428e+04 -1.52761e+04 -1.24910e+05 3.13642e+04 -9.35460e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 7.16597e+01 1.98316e-04 DD step 1404999 load imb.: force 18.8% Step Time Lambda 1405000 28100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97601e+03 1.21508e+04 2.77536e+01 6.55383e+01 -9.11281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45327e+04 -1.51633e+04 -1.25604e+05 3.16216e+04 -9.39823e+04 Temperature Pressure (bar) Constr. rmsd 3.02476e+02 6.27664e+01 2.07789e-04 DD step 1405499 load imb.: force 20.6% Step Time Lambda 1405500 28110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13518e+03 1.22408e+04 2.58146e+01 5.49008e+01 -9.07630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44580e+04 -1.52276e+04 -1.24992e+05 3.17672e+04 -9.32248e+04 Temperature Pressure (bar) Constr. rmsd 3.03869e+02 2.88250e+01 2.26559e-04 DD step 1405999 load imb.: force 20.5% Step Time Lambda 1406000 28120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35377e+03 1.22725e+04 2.75909e+01 6.08640e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44741e+04 -1.51866e+04 -1.25022e+05 3.11289e+04 -9.38935e+04 Temperature Pressure (bar) Constr. rmsd 2.97763e+02 7.90496e+01 1.91800e-04 DD step 1406499 load imb.: force 23.9% Step Time Lambda 1406500 28130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06671e+03 1.22997e+04 3.07955e+01 5.62697e+01 -9.13595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48567e+04 -1.52327e+04 -1.25995e+05 3.16143e+04 -9.43811e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 -2.46221e+01 1.96279e-04 DD step 1406999 load imb.: force 19.4% Step Time Lambda 1407000 28140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16492e+03 1.22417e+04 3.70551e+01 8.57730e+01 -9.16769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43043e+04 -1.53397e+04 -1.25791e+05 3.11321e+04 -9.46593e+04 Temperature Pressure (bar) Constr. rmsd 2.97794e+02 -5.89727e+01 2.00029e-04 DD step 1407499 load imb.: force 19.9% Step Time Lambda 1407500 28150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05560e+03 1.22599e+04 2.65605e+01 5.05578e+01 -9.07501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48936e+04 -1.52177e+04 -1.25469e+05 3.12961e+04 -9.41726e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 5.23260e+01 1.92159e-04 DD step 1407999 load imb.: force 19.8% Step Time Lambda 1408000 28160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15447e+03 1.22746e+04 3.47019e+01 6.57775e+01 -9.09670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48091e+04 -1.54051e+04 -1.25652e+05 3.15322e+04 -9.41195e+04 Temperature Pressure (bar) Constr. rmsd 3.01620e+02 2.14963e+00 2.00056e-04 DD step 1408499 load imb.: force 17.9% Step Time Lambda 1408500 28170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06411e+03 1.23157e+04 3.32818e+01 6.92323e+01 -9.10067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48337e+04 -1.52167e+04 -1.25575e+05 3.09810e+04 -9.45937e+04 Temperature Pressure (bar) Constr. rmsd 2.96348e+02 -1.59265e+01 1.96231e-04 DD step 1408999 load imb.: force 21.5% Step Time Lambda 1409000 28180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89958e+03 1.20712e+04 3.54143e+01 6.79371e+01 -9.09452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41522e+04 -1.50262e+04 -1.25049e+05 3.16245e+04 -9.34248e+04 Temperature Pressure (bar) Constr. rmsd 3.02504e+02 7.90847e+01 2.07341e-04 DD step 1409499 load imb.: force 22.9% Step Time Lambda 1409500 28190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26863e+03 1.22547e+04 2.10797e+01 4.48853e+01 -9.07404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53598e+04 -1.53639e+04 -1.25875e+05 3.15932e+04 -9.42816e+04 Temperature Pressure (bar) Constr. rmsd 3.02204e+02 2.06554e+00 1.93324e-04 DD step 1409999 load imb.: force 19.2% Step Time Lambda 1410000 28200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09722e+03 1.20556e+04 2.19984e+01 6.13018e+01 -9.08404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44170e+04 -1.51487e+04 -1.25170e+05 3.19260e+04 -9.32440e+04 Temperature Pressure (bar) Constr. rmsd 3.05387e+02 2.16828e+01 2.03535e-04 DD step 1410499 load imb.: force 19.4% Step Time Lambda 1410500 28210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16679e+03 1.23996e+04 2.78543e+01 6.34685e+01 -9.08600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54511e+04 -1.53134e+04 -1.25967e+05 3.13386e+04 -9.46281e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 5.01470e+01 1.86360e-04 DD step 1410999 load imb.: force 16.5% Step Time Lambda 1411000 28220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19540e+03 1.21721e+04 2.54648e+01 6.61967e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45710e+04 -1.52025e+04 -1.25531e+05 3.16950e+04 -9.38356e+04 Temperature Pressure (bar) Constr. rmsd 3.03179e+02 -4.22414e+01 1.91822e-04 DD step 1411499 load imb.: force 18.1% Step Time Lambda 1411500 28230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28836e+03 1.21698e+04 3.30938e+01 6.99065e+01 -9.12455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49553e+04 -1.53156e+04 -1.25955e+05 3.10935e+04 -9.48617e+04 Temperature Pressure (bar) Constr. rmsd 2.97424e+02 1.14801e+02 1.88230e-04 DD step 1411999 load imb.: force 21.5% Step Time Lambda 1412000 28240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07714e+03 1.22652e+04 4.25856e+01 6.31580e+01 -9.14591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48053e+04 -1.53101e+04 -1.26126e+05 3.12674e+04 -9.48591e+04 Temperature Pressure (bar) Constr. rmsd 2.99088e+02 -4.57823e+01 1.86731e-04 DD step 1412499 load imb.: force 20.4% Step Time Lambda 1412500 28250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30409e+03 1.24636e+04 2.69068e+01 7.92683e+01 -9.10200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54771e+04 -1.55143e+04 -1.26137e+05 3.11831e+04 -9.49544e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 -4.73694e+01 2.02204e-04 DD step 1412999 load imb.: force 18.4% Step Time Lambda 1413000 28260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18757e+03 1.22304e+04 4.19186e+01 6.62414e+01 -9.10222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49286e+04 -1.52940e+04 -1.25719e+05 3.17468e+04 -9.39719e+04 Temperature Pressure (bar) Constr. rmsd 3.03673e+02 4.69201e+01 1.97224e-04 DD step 1413499 load imb.: force 17.4% Step Time Lambda 1413500 28270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05971e+03 1.24937e+04 4.40764e+01 6.48563e+01 -9.11594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56654e+04 -1.54426e+04 -1.26605e+05 3.13961e+04 -9.52089e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 5.49332e+01 1.83537e-04 DD step 1413999 load imb.: force 18.0% Step Time Lambda 1414000 28280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04343e+03 1.21623e+04 4.33676e+01 5.03904e+01 -9.12507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45083e+04 -1.52685e+04 -1.25728e+05 3.15706e+04 -9.41575e+04 Temperature Pressure (bar) Constr. rmsd 3.01988e+02 -3.98342e+01 2.12738e-04 DD step 1414499 load imb.: force 18.2% Step Time Lambda 1414500 28290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84991e+03 1.23271e+04 2.44173e+01 4.86678e+01 -9.13778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46119e+04 -1.52656e+04 -1.26005e+05 3.11039e+04 -9.49014e+04 Temperature Pressure (bar) Constr. rmsd 2.97523e+02 -2.77006e+01 1.91145e-04 DD step 1414999 load imb.: force 22.8% Step Time Lambda 1415000 28300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81598e+03 1.23750e+04 3.46101e+01 6.30658e+01 -9.12556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50289e+04 -1.51330e+04 -1.26129e+05 3.14267e+04 -9.47021e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 3.86109e+01 1.92753e-04 DD step 1415499 load imb.: force 18.9% Step Time Lambda 1415500 28310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09469e+03 1.23625e+04 3.24199e+01 7.15791e+01 -9.06534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60358e+04 -1.54230e+04 -1.26551e+05 3.10582e+04 -9.54928e+04 Temperature Pressure (bar) Constr. rmsd 2.97087e+02 9.17110e+01 1.92688e-04 DD step 1415999 load imb.: force 16.9% Step Time Lambda 1416000 28320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02710e+03 1.22407e+04 4.41939e+01 6.00419e+01 -9.09316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45652e+04 -1.53241e+04 -1.25449e+05 3.12156e+04 -9.42333e+04 Temperature Pressure (bar) Constr. rmsd 2.98592e+02 2.10954e+01 1.83176e-04 DD step 1416499 load imb.: force 17.8% Step Time Lambda 1416500 28330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02906e+03 1.24436e+04 2.25174e+01 6.54487e+01 -9.12411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56505e+04 -1.54617e+04 -1.26793e+05 3.09724e+04 -9.58203e+04 Temperature Pressure (bar) Constr. rmsd 2.96267e+02 -8.51271e+01 1.99705e-04 DD step 1416999 load imb.: force 19.6% Step Time Lambda 1417000 28340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95931e+03 1.20271e+04 3.47709e+01 4.80181e+01 -9.05152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42997e+04 -1.49818e+04 -1.24728e+05 3.10575e+04 -9.36700e+04 Temperature Pressure (bar) Constr. rmsd 2.97081e+02 8.79007e+00 1.98977e-04 DD step 1417499 load imb.: force 19.3% Step Time Lambda 1417500 28350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09780e+03 1.25495e+04 2.90941e+01 8.25973e+01 -9.09963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49118e+04 -1.51861e+04 -1.25335e+05 3.10931e+04 -9.42422e+04 Temperature Pressure (bar) Constr. rmsd 2.97421e+02 -1.34397e+01 2.02820e-04 DD step 1417999 load imb.: force 22.4% Step Time Lambda 1418000 28360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09836e+03 1.23445e+04 2.30525e+01 6.76831e+01 -9.16730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47217e+04 -1.52764e+04 -1.26138e+05 3.04949e+04 -9.56427e+04 Temperature Pressure (bar) Constr. rmsd 2.91698e+02 -3.36172e+01 1.85081e-04 DD step 1418499 load imb.: force 18.6% Step Time Lambda 1418500 28370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90029e+03 1.20740e+04 2.49655e+01 5.87182e+01 -9.11511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44975e+04 -1.51843e+04 -1.25775e+05 3.09874e+04 -9.47876e+04 Temperature Pressure (bar) Constr. rmsd 2.96410e+02 5.12154e+01 1.98454e-04 DD step 1418999 load imb.: force 22.9% Step Time Lambda 1419000 28380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00577e+03 1.22895e+04 3.33966e+01 6.50051e+01 -9.12906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45524e+04 -1.52700e+04 -1.25719e+05 3.12029e+04 -9.45163e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 -2.92165e+01 1.85204e-04 DD step 1419499 load imb.: force 17.8% Step Time Lambda 1419500 28390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09706e+03 1.20577e+04 4.21473e+01 7.32323e+01 -9.10977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44926e+04 -1.52119e+04 -1.25532e+05 3.11654e+04 -9.43666e+04 Temperature Pressure (bar) Constr. rmsd 2.98112e+02 2.64730e+01 1.89825e-04 DD step 1419999 load imb.: force 20.5% Step Time Lambda 1420000 28400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06238e+03 1.23359e+04 3.93752e+01 6.39930e+01 -9.12583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47510e+04 -1.51972e+04 -1.25705e+05 3.13680e+04 -9.43369e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 9.46589e+00 1.93723e-04 DD step 1420499 load imb.: force 20.8% Step Time Lambda 1420500 28410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04449e+03 1.22121e+04 3.67719e+01 9.40006e+01 -9.13077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41689e+04 -1.52110e+04 -1.25300e+05 3.13593e+04 -9.39408e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 -3.66412e+01 1.89213e-04 DD step 1420999 load imb.: force 17.8% Step Time Lambda 1421000 28420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13980e+03 1.24549e+04 2.27784e+01 4.87663e+01 -9.14952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47042e+04 -1.52637e+04 -1.25797e+05 3.13024e+04 -9.44946e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 -7.83440e+01 1.89253e-04 DD step 1421499 load imb.: force 24.1% Step Time Lambda 1421500 28430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86206e+03 1.21068e+04 2.62624e+01 5.37519e+01 -9.11851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49379e+04 -1.51621e+04 -1.26236e+05 3.11144e+04 -9.51218e+04 Temperature Pressure (bar) Constr. rmsd 2.97625e+02 -2.47654e+01 1.92072e-04 DD step 1421999 load imb.: force 21.9% Step Time Lambda 1422000 28440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13499e+03 1.21276e+04 2.67894e+01 6.59116e+01 -9.14468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48497e+04 -1.52306e+04 -1.26172e+05 3.14080e+04 -9.47638e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 -1.02867e+02 1.93388e-04 DD step 1422499 load imb.: force 18.4% Step Time Lambda 1422500 28450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17562e+03 1.22321e+04 2.50710e+01 4.11788e+01 -9.10107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46076e+04 -1.52538e+04 -1.25398e+05 3.05705e+04 -9.48276e+04 Temperature Pressure (bar) Constr. rmsd 2.92422e+02 -8.49264e+00 1.94369e-04 DD step 1422999 load imb.: force 19.8% Step Time Lambda 1423000 28460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12298e+03 1.23023e+04 3.76106e+01 5.81793e+01 -9.18363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40836e+04 -1.53175e+04 -1.25716e+05 3.11365e+04 -9.45799e+04 Temperature Pressure (bar) Constr. rmsd 2.97835e+02 -4.57312e+01 1.96072e-04 DD step 1423499 load imb.: force 20.2% Step Time Lambda 1423500 28470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99464e+03 1.23278e+04 3.07222e+01 5.48938e+01 -9.14592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44962e+04 -1.53834e+04 -1.25931e+05 3.13501e+04 -9.45806e+04 Temperature Pressure (bar) Constr. rmsd 2.99879e+02 -8.33839e+01 1.96213e-04 DD step 1423999 load imb.: force 18.0% Step Time Lambda 1424000 28480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13353e+03 1.22811e+04 1.78049e+01 7.84967e+01 -9.16272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47471e+04 -1.53577e+04 -1.26221e+05 3.16010e+04 -9.46202e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 4.43722e+01 1.91386e-04 DD step 1424499 load imb.: force 16.6% Step Time Lambda 1424500 28490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19927e+03 1.22067e+04 4.65051e+01 6.76290e+01 -9.10152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51010e+04 -1.53279e+04 -1.25924e+05 3.10237e+04 -9.49003e+04 Temperature Pressure (bar) Constr. rmsd 2.96757e+02 -2.65104e+01 1.96290e-04 DD step 1424999 load imb.: force 20.8% Step Time Lambda 1425000 28500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06392e+03 1.22265e+04 3.65118e+01 5.41632e+01 -9.13456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45906e+04 -1.51864e+04 -1.25742e+05 3.15705e+04 -9.41711e+04 Temperature Pressure (bar) Constr. rmsd 3.01987e+02 -9.77471e+01 1.86518e-04 DD step 1425499 load imb.: force 18.1% Step Time Lambda 1425500 28510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01316e+03 1.22808e+04 2.92741e+01 6.50020e+01 -9.10195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50279e+04 -1.52439e+04 -1.25903e+05 3.14663e+04 -9.44368e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 4.37954e+01 1.96715e-04 DD step 1425999 load imb.: force 26.4% Step Time Lambda 1426000 28520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81545e+03 1.22300e+04 1.75006e+01 8.24891e+01 -9.11705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48767e+04 -1.52967e+04 -1.26199e+05 3.14718e+04 -9.47267e+04 Temperature Pressure (bar) Constr. rmsd 3.01043e+02 -1.45767e+02 1.96037e-04 DD step 1426499 load imb.: force 20.4% Step Time Lambda 1426500 28530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82938e+03 1.19505e+04 3.53107e+01 6.09433e+01 -9.07251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45914e+04 -1.51348e+04 -1.25575e+05 3.12809e+04 -9.42942e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 -5.67329e+01 2.07191e-04 DD step 1426999 load imb.: force 20.9% Step Time Lambda 1427000 28540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94051e+03 1.19606e+04 1.54602e+01 5.68335e+01 -9.08429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43065e+04 -1.50245e+04 -1.25201e+05 3.15927e+04 -9.36079e+04 Temperature Pressure (bar) Constr. rmsd 3.02199e+02 -1.39153e+01 1.95964e-04 DD step 1427499 load imb.: force 25.2% Step Time Lambda 1427500 28550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01990e+03 1.23132e+04 2.57513e+01 6.51649e+01 -9.18256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42825e+04 -1.52778e+04 -1.25962e+05 3.18062e+04 -9.41556e+04 Temperature Pressure (bar) Constr. rmsd 3.04242e+02 1.43336e+01 2.00615e-04 DD step 1427999 load imb.: force 21.9% Step Time Lambda 1428000 28560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29799e+03 1.23322e+04 3.26863e+01 7.61265e+01 -9.11023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46717e+04 -1.54300e+04 -1.25465e+05 3.14939e+04 -9.39712e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 -9.20558e+01 1.88837e-04 DD step 1428499 load imb.: force 19.8% Step Time Lambda 1428500 28570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06950e+03 1.24602e+04 4.58598e+01 7.19067e+01 -9.17132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48227e+04 -1.54923e+04 -1.26381e+05 3.15689e+04 -9.48119e+04 Temperature Pressure (bar) Constr. rmsd 3.01972e+02 3.77127e+00 2.12820e-04 DD step 1428999 load imb.: force 18.3% Step Time Lambda 1429000 28580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00324e+03 1.23043e+04 4.10036e+01 5.04907e+01 -9.07572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50206e+04 -1.51338e+04 -1.25513e+05 3.21268e+04 -9.33858e+04 Temperature Pressure (bar) Constr. rmsd 3.07309e+02 -3.03089e+01 1.95701e-04 DD step 1429499 load imb.: force 18.8% Step Time Lambda 1429500 28590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05608e+03 1.22429e+04 3.18212e+01 6.31009e+01 -9.11443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43544e+04 -1.51502e+04 -1.25255e+05 3.13436e+04 -9.39115e+04 Temperature Pressure (bar) Constr. rmsd 2.99817e+02 -4.23058e+01 1.96140e-04 DD step 1429999 load imb.: force 21.4% Step Time Lambda 1430000 28600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07454e+03 1.22241e+04 2.63196e+01 6.16871e+01 -9.08726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46676e+04 -1.51558e+04 -1.25309e+05 3.17650e+04 -9.35444e+04 Temperature Pressure (bar) Constr. rmsd 3.03848e+02 8.37369e+00 2.08021e-04 DD step 1430499 load imb.: force 17.7% Step Time Lambda 1430500 28610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09778e+03 1.21869e+04 3.94550e+01 8.72602e+01 -9.14458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44149e+04 -1.51267e+04 -1.25576e+05 3.16506e+04 -9.39254e+04 Temperature Pressure (bar) Constr. rmsd 3.02753e+02 8.17424e+01 1.94333e-04 DD step 1430999 load imb.: force 20.5% Step Time Lambda 1431000 28620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10071e+03 1.20946e+04 4.10472e+01 7.50992e+01 -9.13466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.52641e+04 -1.26098e+05 3.11689e+04 -9.49291e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 -8.44070e+00 2.05836e-04 DD step 1431499 load imb.: force 22.0% Step Time Lambda 1431500 28630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06928e+03 1.22676e+04 4.13634e+01 5.20589e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50769e+04 -1.53887e+04 -1.26303e+05 3.13681e+04 -9.49344e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 -3.53305e+01 2.07634e-04 DD step 1431999 load imb.: force 21.0% Step Time Lambda 1432000 28640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98179e+03 1.22048e+04 2.75785e+01 6.45511e+01 -9.05688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46060e+04 -1.51159e+04 -1.25012e+05 3.15147e+04 -9.34973e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 -1.02315e+00 2.08501e-04 DD step 1432499 load imb.: force 21.4% Step Time Lambda 1432500 28650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99955e+03 1.23350e+04 1.58980e+01 7.15961e+01 -9.13758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49759e+04 -1.53183e+04 -1.26248e+05 3.12351e+04 -9.50128e+04 Temperature Pressure (bar) Constr. rmsd 2.98779e+02 -5.20648e+01 1.86039e-04 DD step 1432999 load imb.: force 22.6% Step Time Lambda 1433000 28660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98983e+03 1.24005e+04 2.80134e+01 6.36632e+01 -9.09570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50809e+04 -1.53299e+04 -1.25886e+05 3.17042e+04 -9.41816e+04 Temperature Pressure (bar) Constr. rmsd 3.03266e+02 -2.97960e+01 1.98068e-04 DD step 1433499 load imb.: force 24.1% Step Time Lambda 1433500 28670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94114e+03 1.23843e+04 2.90756e+01 8.05020e+01 -9.15769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50741e+04 -1.52405e+04 -1.26457e+05 3.12365e+04 -9.52201e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 -4.97771e+01 2.02422e-04 DD step 1433999 load imb.: force 21.9% Step Time Lambda 1434000 28680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01511e+03 1.21584e+04 3.96224e+01 4.45948e+01 -9.13934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44008e+04 -1.51766e+04 -1.25713e+05 3.10380e+04 -9.46750e+04 Temperature Pressure (bar) Constr. rmsd 2.96894e+02 6.75592e+00 2.00800e-04 DD step 1434499 load imb.: force 23.4% Step Time Lambda 1434500 28690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26887e+03 1.24601e+04 4.06797e+01 5.70166e+01 -9.10048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48308e+04 -1.53103e+04 -1.25319e+05 3.16765e+04 -9.36428e+04 Temperature Pressure (bar) Constr. rmsd 3.03001e+02 -3.83306e+01 1.97642e-04 DD step 1434999 load imb.: force 19.6% Step Time Lambda 1435000 28700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10416e+03 1.21591e+04 3.64772e+01 9.10251e+01 -9.12097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47962e+04 -1.52081e+04 -1.25823e+05 3.17322e+04 -9.40911e+04 Temperature Pressure (bar) Constr. rmsd 3.03534e+02 -5.37230e+01 1.98800e-04 DD step 1435499 load imb.: force 22.8% Step Time Lambda 1435500 28710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36771e+03 1.23195e+04 2.62833e+01 6.04215e+01 -9.08759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52120e+04 -1.54377e+04 -1.25752e+05 3.15247e+04 -9.42271e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 9.90674e+01 2.03429e-04 DD step 1435999 load imb.: force 17.5% Step Time Lambda 1436000 28720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26028e+03 1.22755e+04 3.64685e+01 5.81716e+01 -9.16462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.53202e+04 -1.25972e+05 3.13417e+04 -9.46299e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 -6.13822e+01 1.97688e-04 DD step 1436499 load imb.: force 27.0% Step Time Lambda 1436500 28730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02543e+03 1.22900e+04 3.11789e+01 6.81657e+01 -9.09121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48049e+04 -1.54107e+04 -1.25713e+05 3.12558e+04 -9.44571e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 -2.29076e+01 2.00345e-04 DD step 1436999 load imb.: force 22.9% Step Time Lambda 1437000 28740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22533e+03 1.21694e+04 3.15364e+01 5.79017e+01 -9.08634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46882e+04 -1.52154e+04 -1.25283e+05 3.11852e+04 -9.40977e+04 Temperature Pressure (bar) Constr. rmsd 2.98301e+02 -8.85617e+01 1.87302e-04 DD step 1437499 load imb.: force 22.3% Step Time Lambda 1437500 28750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11689e+03 1.23402e+04 2.04510e+01 5.21490e+01 -9.12078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44544e+04 -1.53295e+04 -1.25462e+05 3.16198e+04 -9.38421e+04 Temperature Pressure (bar) Constr. rmsd 3.02459e+02 -3.85127e+01 1.85968e-04 DD step 1437999 load imb.: force 20.5% Step Time Lambda 1438000 28760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00857e+03 1.24587e+04 2.22356e+01 5.45354e+01 -9.09629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47219e+04 -1.52671e+04 -1.25408e+05 3.10087e+04 -9.43992e+04 Temperature Pressure (bar) Constr. rmsd 2.96613e+02 -2.02153e+01 1.98148e-04 DD step 1438499 load imb.: force 21.4% Step Time Lambda 1438500 28770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35019e+03 1.21509e+04 3.27026e+01 7.35461e+01 -9.15102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46028e+04 -1.53340e+04 -1.25840e+05 3.19412e+04 -9.38985e+04 Temperature Pressure (bar) Constr. rmsd 3.05533e+02 -2.15372e+01 2.14960e-04 DD step 1438999 load imb.: force 20.6% Step Time Lambda 1439000 28780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16475e+03 1.23858e+04 3.05062e+01 7.49302e+01 -9.09951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48539e+04 -1.52476e+04 -1.25441e+05 3.13550e+04 -9.40856e+04 Temperature Pressure (bar) Constr. rmsd 2.99925e+02 8.66170e+01 1.99894e-04 DD step 1439499 load imb.: force 20.1% Step Time Lambda 1439500 28790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08005e+03 1.24612e+04 3.43603e+01 7.13584e+01 -9.07704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53051e+04 -1.55012e+04 -1.25930e+05 3.15863e+04 -9.43434e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 5.49836e+01 1.99788e-04 DD step 1439999 load imb.: force 19.3% Step Time Lambda 1440000 28800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90234e+03 1.22510e+04 1.88069e+01 7.01218e+01 -9.06624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48933e+04 -1.53378e+04 -1.25651e+05 3.13875e+04 -9.42638e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 6.02435e+01 1.93388e-04 DD step 1440499 load imb.: force 20.8% Step Time Lambda 1440500 28810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33105e+03 1.19684e+04 3.75731e+01 7.37720e+01 -9.09055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44377e+04 -1.52413e+04 -1.25174e+05 3.14083e+04 -9.37653e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 3.64093e+01 1.95281e-04 DD step 1440999 load imb.: force 18.3% Step Time Lambda 1441000 28820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21562e+03 1.23808e+04 4.02585e+01 7.54324e+01 -9.14968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52890e+04 -1.55361e+04 -1.26610e+05 3.12724e+04 -9.53374e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 -3.33387e+01 1.91053e-04 DD step 1441499 load imb.: force 19.2% Step Time Lambda 1441500 28830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05128e+03 1.23722e+04 3.03412e+01 6.70496e+01 -9.15069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43259e+04 -1.54310e+04 -1.25743e+05 3.12357e+04 -9.45072e+04 Temperature Pressure (bar) Constr. rmsd 2.98785e+02 -7.10224e+01 1.92836e-04 DD step 1441999 load imb.: force 24.6% Step Time Lambda 1442000 28840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96026e+03 1.23627e+04 3.76236e+01 5.97405e+01 -9.14677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47056e+04 -1.53086e+04 -1.26062e+05 3.15817e+04 -9.44800e+04 Temperature Pressure (bar) Constr. rmsd 3.02094e+02 3.93096e+01 1.93101e-04 DD step 1442499 load imb.: force 19.1% Step Time Lambda 1442500 28850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99636e+03 1.21523e+04 2.47490e+01 6.50156e+01 -9.12145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47891e+04 -1.51812e+04 -1.25946e+05 3.11239e+04 -9.48226e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 1.44845e+01 1.95098e-04 DD step 1442999 load imb.: force 21.4% Step Time Lambda 1443000 28860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11849e+03 1.22825e+04 3.25909e+01 6.85697e+01 -9.08835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49551e+04 -1.53892e+04 -1.25726e+05 3.16911e+04 -9.40345e+04 Temperature Pressure (bar) Constr. rmsd 3.03141e+02 -1.48439e+01 1.95329e-04 DD step 1443499 load imb.: force 17.8% Step Time Lambda 1443500 28870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09554e+03 1.21890e+04 3.49903e+01 6.01915e+01 -9.10025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48911e+04 -1.53033e+04 -1.25817e+05 3.15512e+04 -9.42661e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 2.32293e+01 1.95305e-04 DD step 1443999 load imb.: force 18.8% Step Time Lambda 1444000 28880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02465e+03 1.22095e+04 3.96678e+01 5.59893e+01 -9.13768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48856e+04 -1.51354e+04 -1.26068e+05 3.11640e+04 -9.49040e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 5.68525e+01 1.90352e-04 DD step 1444499 load imb.: force 23.2% Step Time Lambda 1444500 28890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01607e+03 1.19497e+04 4.29430e+01 4.99220e+01 -9.10874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40531e+04 -1.50886e+04 -1.25170e+05 3.15724e+04 -9.35981e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 2.21533e+00 1.87619e-04 DD step 1444999 load imb.: force 17.3% Step Time Lambda 1445000 28900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19592e+03 1.22461e+04 3.51145e+01 6.78432e+01 -9.10778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53202e+04 -1.53954e+04 -1.26248e+05 3.12215e+04 -9.50269e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 -3.32814e+01 1.95103e-04 DD step 1445499 load imb.: force 18.9% Step Time Lambda 1445500 28910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33501e+03 1.21715e+04 4.28290e+01 6.53214e+01 -9.18522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42016e+04 -1.50846e+04 -1.25524e+05 3.12040e+04 -9.43197e+04 Temperature Pressure (bar) Constr. rmsd 2.98482e+02 4.42962e+00 2.03777e-04 DD step 1445999 load imb.: force 18.4% Step Time Lambda 1446000 28920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32178e+03 1.20846e+04 3.81750e+01 7.26131e+01 -9.10659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48925e+04 -1.54020e+04 -1.25843e+05 3.16682e+04 -9.41750e+04 Temperature Pressure (bar) Constr. rmsd 3.02922e+02 2.52797e+01 1.91570e-04 DD step 1446499 load imb.: force 20.4% Step Time Lambda 1446500 28930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28601e+03 1.22511e+04 4.06121e+01 7.19468e+01 -9.12350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46947e+04 -1.53512e+04 -1.25631e+05 3.10611e+04 -9.45701e+04 Temperature Pressure (bar) Constr. rmsd 2.97115e+02 -9.50333e+01 1.90931e-04 DD step 1446999 load imb.: force 20.5% Step Time Lambda 1447000 28940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14188e+03 1.23490e+04 1.86574e+01 5.48199e+01 -9.18317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50565e+04 -1.52822e+04 -1.26606e+05 3.20135e+04 -9.45925e+04 Temperature Pressure (bar) Constr. rmsd 3.06225e+02 1.05794e+02 2.03375e-04 DD step 1447499 load imb.: force 23.6% Step Time Lambda 1447500 28950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12910e+03 1.24691e+04 2.51937e+01 7.13933e+01 -9.14713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54718e+04 -1.53578e+04 -1.26606e+05 3.13685e+04 -9.52377e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 5.47759e+01 1.96541e-04 DD step 1447999 load imb.: force 21.6% Step Time Lambda 1448000 28960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21648e+03 1.22224e+04 2.20557e+01 6.62890e+01 -9.17092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46210e+04 -1.52374e+04 -1.26040e+05 3.13565e+04 -9.46839e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 -2.63518e+01 1.91082e-04 DD step 1448499 load imb.: force 20.4% Step Time Lambda 1448500 28970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87472e+03 1.22016e+04 4.04690e+01 6.21802e+01 -9.07549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.50544e+04 -1.25400e+05 3.14782e+04 -9.39223e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 -1.61332e+01 1.98735e-04 DD step 1448999 load imb.: force 19.1% Step Time Lambda 1449000 28980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07520e+03 1.22648e+04 5.99180e+01 5.49229e+01 -9.14770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48036e+04 -1.53231e+04 -1.26149e+05 3.16346e+04 -9.45142e+04 Temperature Pressure (bar) Constr. rmsd 3.02601e+02 8.39949e+00 2.03485e-04 DD step 1449499 load imb.: force 17.4% Step Time Lambda 1449500 28990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03894e+03 1.21730e+04 4.19594e+01 6.23496e+01 -9.14122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46037e+04 -1.52808e+04 -1.25981e+05 3.13765e+04 -9.46040e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 -3.44662e+01 2.10644e-04 DD step 1449999 load imb.: force 20.2% Step Time Lambda 1450000 29000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93261e+03 1.22978e+04 3.26510e+01 7.31201e+01 -9.12714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55150e+04 -1.52160e+04 -1.26666e+05 3.11750e+04 -9.54912e+04 Temperature Pressure (bar) Constr. rmsd 2.98204e+02 -1.12690e+01 1.97906e-04 DD step 1450499 load imb.: force 19.7% Step Time Lambda 1450500 29010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10595e+03 1.19315e+04 2.98663e+01 5.82600e+01 -9.14196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37066e+04 -1.51483e+04 -1.25149e+05 3.08776e+04 -9.42713e+04 Temperature Pressure (bar) Constr. rmsd 2.95360e+02 1.24244e+01 1.94595e-04 DD step 1450999 load imb.: force 21.0% Step Time Lambda 1451000 29020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98825e+03 1.23553e+04 1.85930e+01 5.74377e+01 -9.06469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47438e+04 -1.53207e+04 -1.25292e+05 3.14262e+04 -9.38657e+04 Temperature Pressure (bar) Constr. rmsd 3.00607e+02 6.07707e-01 1.97217e-04 DD step 1451499 load imb.: force 18.2% Step Time Lambda 1451500 29030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02762e+03 1.22878e+04 3.46585e+01 6.16521e+01 -9.06546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54260e+04 -1.54015e+04 -1.26070e+05 3.17029e+04 -9.43675e+04 Temperature Pressure (bar) Constr. rmsd 3.03254e+02 7.14187e+01 1.98733e-04 DD step 1451999 load imb.: force 18.1% Step Time Lambda 1452000 29040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08855e+03 1.21369e+04 3.33231e+01 6.52510e+01 -9.13828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46679e+04 -1.52792e+04 -1.26006e+05 3.13113e+04 -9.46946e+04 Temperature Pressure (bar) Constr. rmsd 2.99507e+02 -6.34701e+01 1.93546e-04 DD step 1452499 load imb.: force 21.1% Step Time Lambda 1452500 29050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07581e+03 1.20875e+04 3.70100e+01 7.61756e+01 -9.14380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47539e+04 -1.52810e+04 -1.26196e+05 3.16049e+04 -9.45915e+04 Temperature Pressure (bar) Constr. rmsd 3.02316e+02 1.85757e+01 1.85996e-04 DD step 1452999 load imb.: force 19.0% Step Time Lambda 1453000 29060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09474e+03 1.23328e+04 4.64464e+01 6.14854e+01 -9.10082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51124e+04 -1.54237e+04 -1.26009e+05 3.11087e+04 -9.49001e+04 Temperature Pressure (bar) Constr. rmsd 2.97570e+02 2.55253e-01 2.02024e-04 DD step 1453499 load imb.: force 19.5% Step Time Lambda 1453500 29070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06679e+03 1.22020e+04 4.89221e+01 5.22682e+01 -9.15536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41394e+04 -1.53049e+04 -1.25628e+05 3.10811e+04 -9.45469e+04 Temperature Pressure (bar) Constr. rmsd 2.97306e+02 1.07660e+01 2.03373e-04 DD step 1453999 load imb.: force 21.2% Step Time Lambda 1454000 29080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21910e+03 1.22989e+04 3.50907e+01 5.41591e+01 -9.15098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51960e+04 -1.54682e+04 -1.26567e+05 3.11638e+04 -9.54029e+04 Temperature Pressure (bar) Constr. rmsd 2.98097e+02 8.36830e+01 1.87339e-04 DD step 1454499 load imb.: force 21.7% Step Time Lambda 1454500 29090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09951e+03 1.21271e+04 3.22219e+01 5.13168e+01 -9.15850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45998e+04 -1.52989e+04 -1.26174e+05 3.14653e+04 -9.47083e+04 Temperature Pressure (bar) Constr. rmsd 3.00981e+02 5.90316e+01 1.95708e-04 DD step 1454999 load imb.: force 17.1% Step Time Lambda 1455000 29100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85796e+03 1.22386e+04 4.09342e+01 9.50885e+01 -9.15928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46412e+04 -1.51823e+04 -1.26184e+05 3.19141e+04 -9.42696e+04 Temperature Pressure (bar) Constr. rmsd 3.05274e+02 3.14386e+01 1.97892e-04 DD step 1455499 load imb.: force 17.9% Step Time Lambda 1455500 29110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16533e+03 1.23263e+04 5.58419e+01 4.22114e+01 -9.13252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42798e+04 -1.52020e+04 -1.25217e+05 3.13427e+04 -9.38747e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 -2.26724e+01 1.95676e-04 DD step 1455999 load imb.: force 19.5% Step Time Lambda 1456000 29120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16283e+03 1.24353e+04 3.61973e+01 6.11351e+01 -9.10573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48891e+04 -1.53437e+04 -1.25595e+05 3.13399e+04 -9.42547e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 -3.39323e+01 1.99543e-04 DD step 1456499 load imb.: force 17.4% Step Time Lambda 1456500 29130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33447e+03 1.21693e+04 5.29207e+01 5.79958e+01 -9.14561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42088e+04 -1.53147e+04 -1.25365e+05 3.11619e+04 -9.42030e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 2.83940e+01 1.96958e-04 DD step 1456999 load imb.: force 18.5% Step Time Lambda 1457000 29140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02409e+03 1.17484e+04 5.41497e+01 6.87631e+01 -9.08789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40717e+04 -1.50387e+04 -1.25094e+05 3.16375e+04 -9.34564e+04 Temperature Pressure (bar) Constr. rmsd 3.02628e+02 -1.05829e+02 1.82443e-04 DD step 1457499 load imb.: force 21.4% Step Time Lambda 1457500 29150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08501e+03 1.26070e+04 1.58039e+01 4.69921e+01 -9.14526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49837e+04 -1.53512e+04 -1.26033e+05 3.20590e+04 -9.39738e+04 Temperature Pressure (bar) Constr. rmsd 3.06660e+02 -5.87177e+01 2.08802e-04 DD step 1457999 load imb.: force 20.8% Step Time Lambda 1458000 29160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80145e+03 1.23428e+04 3.44042e+01 5.81920e+01 -9.11245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54531e+04 -1.53544e+04 -1.26695e+05 3.13676e+04 -9.53275e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 -5.05003e+00 1.89017e-04 DD step 1458499 load imb.: force 18.9% Step Time Lambda 1458500 29170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25770e+03 1.22323e+04 5.53587e+01 5.09126e+01 -9.10257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46432e+04 -1.53524e+04 -1.25425e+05 3.13363e+04 -9.40887e+04 Temperature Pressure (bar) Constr. rmsd 2.99747e+02 -1.20772e+02 2.10871e-04 DD step 1458999 load imb.: force 22.0% Step Time Lambda 1459000 29180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10844e+03 1.21215e+04 3.25342e+01 4.01642e+01 -9.16391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44368e+04 -1.52640e+04 -1.26037e+05 3.15291e+04 -9.45082e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 -6.60381e+00 2.02778e-04 DD step 1459499 load imb.: force 20.8% Step Time Lambda 1459500 29190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12861e+03 1.23961e+04 2.17759e+01 6.87799e+01 -9.13860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49094e+04 -1.53289e+04 -1.26009e+05 3.12376e+04 -9.47714e+04 Temperature Pressure (bar) Constr. rmsd 2.98803e+02 7.01685e+01 2.07002e-04 DD step 1459999 load imb.: force 19.4% Step Time Lambda 1460000 29200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05956e+03 1.22676e+04 1.83823e+01 5.17334e+01 -9.09302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46939e+04 -1.52447e+04 -1.25472e+05 3.17769e+04 -9.36947e+04 Temperature Pressure (bar) Constr. rmsd 3.03961e+02 -2.86932e+01 1.94729e-04 DD step 1460499 load imb.: force 22.4% Step Time Lambda 1460500 29210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96854e+03 1.21843e+04 4.88395e+01 6.26101e+01 -9.09616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48335e+04 -1.51245e+04 -1.25655e+05 3.16152e+04 -9.40401e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 8.56752e+01 2.00880e-04 DD step 1460999 load imb.: force 19.3% Step Time Lambda 1461000 29220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06665e+03 1.21865e+04 2.40623e+01 6.55010e+01 -9.17558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42704e+04 -1.52370e+04 -1.25921e+05 3.12372e+04 -9.46833e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 1.47662e+00 2.04249e-04 DD step 1461499 load imb.: force 23.3% Step Time Lambda 1461500 29230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06769e+03 1.21942e+04 5.16656e+01 6.55723e+01 -9.17497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48213e+04 -1.52350e+04 -1.26427e+05 3.15040e+04 -9.49229e+04 Temperature Pressure (bar) Constr. rmsd 3.01351e+02 -5.41946e+00 1.96154e-04 DD step 1461999 load imb.: force 19.6% Step Time Lambda 1462000 29240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94946e+03 1.23189e+04 3.19952e+01 6.41665e+01 -9.07744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48970e+04 -1.51661e+04 -1.25473e+05 3.13815e+04 -9.40914e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 1.09695e+02 1.98333e-04 DD step 1462499 load imb.: force 22.7% Step Time Lambda 1462500 29250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09580e+03 1.23053e+04 3.24944e+01 5.41834e+01 -9.07869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51493e+04 -1.54503e+04 -1.25899e+05 3.14197e+04 -9.44791e+04 Temperature Pressure (bar) Constr. rmsd 3.00544e+02 -1.86639e+01 1.96591e-04 DD step 1462999 load imb.: force 18.6% Step Time Lambda 1463000 29260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95547e+03 1.23668e+04 2.91336e+01 8.11779e+01 -9.06691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48653e+04 -1.53551e+04 -1.25457e+05 3.09841e+04 -9.44728e+04 Temperature Pressure (bar) Constr. rmsd 2.96378e+02 -3.87613e+01 1.90182e-04 DD step 1463499 load imb.: force 20.7% Step Time Lambda 1463500 29270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08608e+03 1.22674e+04 4.43098e+01 4.27980e+01 -9.09663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41995e+04 -1.52599e+04 -1.24985e+05 3.14013e+04 -9.35838e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 3.97682e+01 1.89773e-04 DD step 1463999 load imb.: force 17.8% Step Time Lambda 1464000 29280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14884e+03 1.21762e+04 4.41685e+01 5.48935e+01 -9.12082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51094e+04 -1.53037e+04 -1.26197e+05 3.17441e+04 -9.44531e+04 Temperature Pressure (bar) Constr. rmsd 3.03648e+02 2.87585e+01 2.03688e-04 DD step 1464499 load imb.: force 18.4% Step Time Lambda 1464500 29290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12149e+03 1.22038e+04 2.64785e+01 6.69090e+01 -9.13471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51148e+04 -1.54366e+04 -1.26480e+05 3.13270e+04 -9.51528e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 3.19126e+01 1.89974e-04 DD step 1464999 load imb.: force 19.6% Step Time Lambda 1465000 29300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11519e+03 1.20771e+04 2.71749e+01 7.11549e+01 -9.18953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45215e+04 -1.53366e+04 -1.26463e+05 3.13067e+04 -9.51561e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 -7.03488e+01 1.99322e-04 DD step 1465499 load imb.: force 18.5% Step Time Lambda 1465500 29310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88295e+03 1.22555e+04 3.28084e+01 4.23076e+01 -9.13815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41574e+04 -1.51916e+04 -1.25517e+05 3.09768e+04 -9.45401e+04 Temperature Pressure (bar) Constr. rmsd 2.96308e+02 3.75141e+01 1.96150e-04 DD step 1465999 load imb.: force 18.2% Step Time Lambda 1466000 29320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93791e+03 1.20490e+04 3.18868e+01 8.68689e+01 -9.09237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46040e+04 -1.51025e+04 -1.25524e+05 3.08265e+04 -9.46979e+04 Temperature Pressure (bar) Constr. rmsd 2.94870e+02 4.48347e+01 1.88237e-04 DD step 1466499 load imb.: force 22.7% Step Time Lambda 1466500 29330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09170e+03 1.21615e+04 1.86442e+01 5.11572e+01 -9.17475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46774e+04 -1.50560e+04 -1.26158e+05 3.08369e+04 -9.53211e+04 Temperature Pressure (bar) Constr. rmsd 2.94970e+02 8.40308e+01 2.06101e-04 DD step 1466999 load imb.: force 20.4% Step Time Lambda 1467000 29340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06515e+03 1.22350e+04 4.52232e+01 7.55263e+01 -9.10884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52173e+04 -1.54339e+04 -1.26319e+05 3.10678e+04 -9.52509e+04 Temperature Pressure (bar) Constr. rmsd 2.97179e+02 3.68487e+01 1.93685e-04 DD step 1467499 load imb.: force 23.0% Step Time Lambda 1467500 29350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98736e+03 1.22408e+04 1.81034e+01 6.49914e+01 -9.12876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47232e+04 -1.53004e+04 -1.26000e+05 3.14332e+04 -9.45668e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 4.83264e+01 1.98444e-04 DD step 1467999 load imb.: force 18.1% Step Time Lambda 1468000 29360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15656e+03 1.22039e+04 1.79116e+01 6.54537e+01 -9.14954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46879e+04 -1.53144e+04 -1.26054e+05 3.09290e+04 -9.51249e+04 Temperature Pressure (bar) Constr. rmsd 2.95851e+02 3.46104e+01 1.97962e-04 DD step 1468499 load imb.: force 19.3% Step Time Lambda 1468500 29370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94436e+03 1.22796e+04 2.69571e+01 6.00356e+01 -9.10066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50183e+04 -1.53744e+04 -1.26088e+05 3.11771e+04 -9.49112e+04 Temperature Pressure (bar) Constr. rmsd 2.98224e+02 -5.77792e+01 1.87129e-04 DD step 1468999 load imb.: force 20.6% Step Time Lambda 1469000 29380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02957e+03 1.21538e+04 2.92267e+01 6.54675e+01 -9.06648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44875e+04 -1.52122e+04 -1.25086e+05 3.12830e+04 -9.38035e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 1.97495e+01 2.00300e-04 DD step 1469499 load imb.: force 21.1% Step Time Lambda 1469500 29390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06931e+03 1.22546e+04 1.82668e+01 7.67555e+01 -9.04002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52559e+04 -1.53223e+04 -1.25559e+05 3.13606e+04 -9.41987e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 3.74016e+01 1.89398e-04 DD step 1469999 load imb.: force 19.3% Step Time Lambda 1470000 29400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13960e+03 1.22700e+04 1.76921e+01 5.66601e+01 -9.13870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46995e+04 -1.52953e+04 -1.25898e+05 3.15502e+04 -9.43476e+04 Temperature Pressure (bar) Constr. rmsd 3.01793e+02 4.63234e+01 1.93414e-04 DD step 1470499 load imb.: force 22.4% Step Time Lambda 1470500 29410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20967e+03 1.22220e+04 2.31535e+01 6.66274e+01 -9.08206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48857e+04 -1.52633e+04 -1.25448e+05 3.11844e+04 -9.42638e+04 Temperature Pressure (bar) Constr. rmsd 2.98294e+02 5.74792e+01 2.01585e-04 DD step 1470999 load imb.: force 18.7% Step Time Lambda 1471000 29420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13014e+03 1.23727e+04 3.73958e+01 6.29937e+01 -9.07980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48212e+04 -1.53906e+04 -1.25406e+05 3.14978e+04 -9.39086e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 -1.14971e+01 2.02038e-04 DD step 1471499 load imb.: force 18.7% Step Time Lambda 1471500 29430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05267e+03 1.19874e+04 3.84726e+01 5.26753e+01 -9.10751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46689e+04 -1.51602e+04 -1.25773e+05 3.13145e+04 -9.44584e+04 Temperature Pressure (bar) Constr. rmsd 2.99539e+02 2.21505e+01 1.96125e-04 DD step 1471999 load imb.: force 23.5% Step Time Lambda 1472000 29440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12810e+03 1.23397e+04 3.64339e+01 6.37743e+01 -9.12562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53736e+04 -1.53085e+04 -1.26370e+05 3.18870e+04 -9.44834e+04 Temperature Pressure (bar) Constr. rmsd 3.05015e+02 8.74563e+01 2.10638e-04 DD step 1472499 load imb.: force 25.0% Step Time Lambda 1472500 29450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06813e+03 1.22693e+04 3.46573e+01 7.86324e+01 -9.13048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44771e+04 -1.53080e+04 -1.25639e+05 3.09496e+04 -9.46895e+04 Temperature Pressure (bar) Constr. rmsd 2.96048e+02 2.96660e+01 1.95552e-04 DD step 1472999 load imb.: force 20.1% Step Time Lambda 1473000 29460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02818e+03 1.24242e+04 1.98265e+01 4.50777e+01 -9.14178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51150e+04 -1.53085e+04 -1.26324e+05 3.12810e+04 -9.50430e+04 Temperature Pressure (bar) Constr. rmsd 2.99218e+02 1.39669e+00 2.01365e-04 DD step 1473499 load imb.: force 21.5% Step Time Lambda 1473500 29470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87634e+03 1.22090e+04 2.73888e+01 6.22882e+01 -9.06835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44216e+04 -1.52790e+04 -1.25209e+05 3.13170e+04 -9.38921e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 -2.06009e+01 1.83265e-04 DD step 1473999 load imb.: force 19.7% Step Time Lambda 1474000 29480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05172e+03 1.20832e+04 2.73210e+01 7.15164e+01 -9.18822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42492e+04 -1.51335e+04 -1.26031e+05 3.17788e+04 -9.42524e+04 Temperature Pressure (bar) Constr. rmsd 3.03979e+02 -7.45924e+01 1.97365e-04 DD step 1474499 load imb.: force 18.1% Step Time Lambda 1474500 29490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88454e+03 1.22078e+04 4.93591e+01 6.79587e+01 -9.06072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47477e+04 -1.51733e+04 -1.25319e+05 3.17192e+04 -9.35994e+04 Temperature Pressure (bar) Constr. rmsd 3.03409e+02 -8.11312e+01 1.90269e-04 DD step 1474999 load imb.: force 18.8% Step Time Lambda 1475000 29500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94720e+03 1.22362e+04 4.43598e+01 6.70092e+01 -9.11949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40927e+04 -1.51387e+04 -1.25132e+05 3.16757e+04 -9.34559e+04 Temperature Pressure (bar) Constr. rmsd 3.02994e+02 3.24310e+01 1.95147e-04 DD step 1475499 load imb.: force 18.3% Step Time Lambda 1475500 29510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86432e+03 1.22069e+04 3.26992e+01 5.97701e+01 -9.08637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43745e+04 -1.51620e+04 -1.25236e+05 3.14607e+04 -9.37757e+04 Temperature Pressure (bar) Constr. rmsd 3.00937e+02 5.69253e+01 1.99920e-04 DD step 1475999 load imb.: force 19.5% Step Time Lambda 1476000 29520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99990e+03 1.21304e+04 3.48645e+01 6.95411e+01 -9.09034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51274e+04 -1.51983e+04 -1.25994e+05 3.15515e+04 -9.44429e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 3.39222e+01 1.94526e-04 DD step 1476499 load imb.: force 18.9% Step Time Lambda 1476500 29530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87107e+03 1.21080e+04 3.23754e+01 5.52851e+01 -9.13982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47021e+04 -1.52388e+04 -1.26272e+05 3.11569e+04 -9.51155e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 -7.18345e+01 2.02526e-04 DD step 1476999 load imb.: force 22.4% Step Time Lambda 1477000 29540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02975e+03 1.22185e+04 2.86628e+01 8.02041e+01 -9.13766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43557e+04 -1.52959e+04 -1.25671e+05 3.14570e+04 -9.42142e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 6.32412e+00 2.03373e-04 DD step 1477499 load imb.: force 19.8% Step Time Lambda 1477500 29550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14616e+03 1.20963e+04 2.55035e+01 6.91375e+01 -9.18650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43766e+04 -1.51367e+04 -1.26041e+05 3.13004e+04 -9.47408e+04 Temperature Pressure (bar) Constr. rmsd 2.99404e+02 -1.27559e+01 2.02125e-04 DD step 1477999 load imb.: force 23.9% Step Time Lambda 1478000 29560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91738e+03 1.23517e+04 2.77565e+01 5.50850e+01 -9.11420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52968e+04 -1.53389e+04 -1.26426e+05 3.16025e+04 -9.48233e+04 Temperature Pressure (bar) Constr. rmsd 3.02293e+02 1.34642e+02 2.18638e-04 DD step 1478499 load imb.: force 23.2% Step Time Lambda 1478500 29570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00388e+03 1.19522e+04 2.66215e+01 5.87376e+01 -9.13029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47419e+04 -1.52413e+04 -1.26245e+05 3.19428e+04 -9.43019e+04 Temperature Pressure (bar) Constr. rmsd 3.05548e+02 1.22556e+02 1.95365e-04 DD step 1478999 load imb.: force 18.6% Step Time Lambda 1479000 29580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21891e+03 1.23690e+04 2.67863e+01 5.84969e+01 -9.10791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50916e+04 -1.54426e+04 -1.25940e+05 3.14079e+04 -9.45322e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 2.48325e+01 1.97635e-04 DD step 1479499 load imb.: force 19.3% Step Time Lambda 1479500 29590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19199e+03 1.20794e+04 3.47539e+01 7.90087e+01 -9.09204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49956e+04 -1.52602e+04 -1.25791e+05 3.13288e+04 -9.44622e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 5.03605e+01 1.92065e-04 DD step 1479999 load imb.: force 20.7% Step Time Lambda 1480000 29600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04384e+03 1.23004e+04 2.93571e+01 6.41970e+01 -9.10208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47783e+04 -1.51928e+04 -1.25554e+05 3.14134e+04 -9.41406e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 6.92672e+01 2.01264e-04 DD step 1480499 load imb.: force 25.1% Step Time Lambda 1480500 29610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85583e+03 1.22605e+04 3.53347e+01 6.26782e+01 -9.08015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50762e+04 -1.52072e+04 -1.25871e+05 3.11386e+04 -9.47321e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 4.44467e+01 1.84083e-04 DD step 1480999 load imb.: force 20.7% Step Time Lambda 1481000 29620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88719e+03 1.22148e+04 1.76846e+01 8.12931e+01 -9.10119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50872e+04 -1.53307e+04 -1.26229e+05 3.11334e+04 -9.50953e+04 Temperature Pressure (bar) Constr. rmsd 2.97806e+02 7.94139e+01 2.07260e-04 DD step 1481499 load imb.: force 23.1% Step Time Lambda 1481500 29630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94952e+03 1.24559e+04 1.79936e+01 5.75360e+01 -9.05991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49886e+04 -1.52074e+04 -1.25314e+05 3.13216e+04 -9.39927e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 2.12488e+01 2.01631e-04 DD step 1481999 load imb.: force 17.3% Step Time Lambda 1482000 29640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93374e+03 1.23569e+04 3.38997e+01 6.55461e+01 -9.10372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53872e+04 -1.52485e+04 -1.26283e+05 3.17158e+04 -9.45671e+04 Temperature Pressure (bar) Constr. rmsd 3.03377e+02 -3.25732e+01 2.00877e-04 DD step 1482499 load imb.: force 23.4% Step Time Lambda 1482500 29650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16856e+03 1.21891e+04 1.21118e+01 4.18773e+01 -9.12447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46244e+04 -1.52818e+04 -1.25739e+05 3.13138e+04 -9.44255e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 -4.49887e+01 2.00895e-04 DD step 1482999 load imb.: force 20.0% Step Time Lambda 1483000 29660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25160e+03 1.21167e+04 3.44731e+01 3.92014e+01 -9.18801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47681e+04 -1.52222e+04 -1.26428e+05 3.11612e+04 -9.52671e+04 Temperature Pressure (bar) Constr. rmsd 2.98072e+02 8.03653e+01 1.85876e-04 DD step 1483499 load imb.: force 21.0% Step Time Lambda 1483500 29670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06016e+03 1.25286e+04 3.76014e+01 6.83847e+01 -9.08557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55306e+04 -1.54124e+04 -1.26104e+05 3.13696e+04 -9.47344e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 -1.85927e+01 2.01224e-04 DD step 1483999 load imb.: force 20.2% Step Time Lambda 1484000 29680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04641e+03 1.20862e+04 3.43484e+01 5.19536e+01 -9.09828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45916e+04 -1.51620e+04 -1.25518e+05 3.14930e+04 -9.40245e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 3.90257e+01 2.01359e-04 DD step 1484499 load imb.: force 19.8% Step Time Lambda 1484500 29690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10889e+03 1.23971e+04 2.48131e+01 6.91699e+01 -9.08524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50495e+04 -1.54053e+04 -1.25707e+05 3.14595e+04 -9.42477e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 -5.29755e+01 1.93482e-04 DD step 1484999 load imb.: force 21.8% Step Time Lambda 1485000 29700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17129e+03 1.22679e+04 3.89242e+01 3.83187e+01 -9.09211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49138e+04 -1.53804e+04 -1.25699e+05 3.17393e+04 -9.39595e+04 Temperature Pressure (bar) Constr. rmsd 3.03602e+02 -3.73484e+01 2.11752e-04 DD step 1485499 load imb.: force 19.0% Step Time Lambda 1485500 29710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08299e+03 1.22501e+04 3.97086e+01 4.12358e+01 -9.11959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52584e+04 -1.54212e+04 -1.26461e+05 3.17132e+04 -9.47482e+04 Temperature Pressure (bar) Constr. rmsd 3.03352e+02 8.32149e+00 1.96156e-04 DD step 1485999 load imb.: force 22.0% Step Time Lambda 1486000 29720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07727e+03 1.20137e+04 2.07293e+01 5.80867e+01 -9.12571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42819e+04 -1.52449e+04 -1.25614e+05 3.11068e+04 -9.45073e+04 Temperature Pressure (bar) Constr. rmsd 2.97551e+02 2.03811e+01 1.87494e-04 DD step 1486499 load imb.: force 24.2% Step Time Lambda 1486500 29730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08304e+03 1.20898e+04 2.52402e+01 6.36499e+01 -9.13377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51457e+04 -1.54950e+04 -1.26717e+05 3.10733e+04 -9.56434e+04 Temperature Pressure (bar) Constr. rmsd 2.97232e+02 -4.07982e+01 1.92994e-04 DD step 1486999 load imb.: force 19.3% Step Time Lambda 1487000 29740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14758e+03 1.21848e+04 3.49797e+01 7.56657e+01 -9.14418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42414e+04 -1.53267e+04 -1.25567e+05 3.15407e+04 -9.40261e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 -1.02633e+02 1.88804e-04 DD step 1487499 load imb.: force 17.6% Step Time Lambda 1487500 29750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04035e+03 1.20046e+04 3.52870e+01 4.05866e+01 -9.09733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46794e+04 -1.51725e+04 -1.25704e+05 3.10682e+04 -9.46362e+04 Temperature Pressure (bar) Constr. rmsd 2.97183e+02 -2.13660e+01 1.99138e-04 DD step 1487999 load imb.: force 24.6% Step Time Lambda 1488000 29760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15190e+03 1.20017e+04 1.95858e+01 5.50167e+01 -9.11761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43418e+04 -1.50907e+04 -1.25380e+05 3.10770e+04 -9.43034e+04 Temperature Pressure (bar) Constr. rmsd 2.97267e+02 -6.32075e+01 1.96236e-04 DD step 1488499 load imb.: force 23.0% Step Time Lambda 1488500 29770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00779e+03 1.22789e+04 3.08015e+01 5.30338e+01 -9.08299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45142e+04 -1.52789e+04 -1.25252e+05 3.13040e+04 -9.39485e+04 Temperature Pressure (bar) Constr. rmsd 2.99438e+02 -5.41560e+01 1.89267e-04 DD step 1488999 load imb.: force 20.8% Step Time Lambda 1489000 29780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06431e+03 1.21293e+04 3.46020e+01 6.73268e+01 -9.06024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42957e+04 -1.51390e+04 -1.24742e+05 3.10225e+04 -9.37190e+04 Temperature Pressure (bar) Constr. rmsd 2.96745e+02 -4.72605e+01 1.95139e-04 DD step 1489499 load imb.: force 20.9% Step Time Lambda 1489500 29790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00561e+03 1.22058e+04 1.96544e+01 6.11047e+01 -9.12072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45863e+04 -1.52539e+04 -1.25755e+05 3.13132e+04 -9.44419e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 4.87812e+01 1.95202e-04 DD step 1489999 load imb.: force 18.8% Step Time Lambda 1490000 29800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09528e+03 1.21527e+04 2.75488e+01 5.03647e+01 -9.11259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47727e+04 -1.52283e+04 -1.25801e+05 3.12837e+04 -9.45172e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 3.15492e+01 1.97345e-04 DD step 1490499 load imb.: force 20.6% Step Time Lambda 1490500 29810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99119e+03 1.22629e+04 2.71584e+01 8.47496e+01 -9.06434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50459e+04 -1.52119e+04 -1.25535e+05 3.17189e+04 -9.38162e+04 Temperature Pressure (bar) Constr. rmsd 3.03407e+02 5.20379e+01 1.88091e-04 DD step 1490999 load imb.: force 22.2% Step Time Lambda 1491000 29820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24168e+03 1.18529e+04 2.82250e+01 4.94317e+01 -9.17400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40000e+04 -1.50674e+04 -1.25635e+05 3.14368e+04 -9.41982e+04 Temperature Pressure (bar) Constr. rmsd 3.00709e+02 -7.41704e+01 1.97092e-04 DD step 1491499 load imb.: force 19.2% Step Time Lambda 1491500 29830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22892e+03 1.22537e+04 3.42156e+01 4.92951e+01 -9.13153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49883e+04 -1.53443e+04 -1.26082e+05 3.18319e+04 -9.42500e+04 Temperature Pressure (bar) Constr. rmsd 3.04487e+02 2.86909e+01 1.85991e-04 DD step 1491999 load imb.: force 22.3% Step Time Lambda 1492000 29840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10533e+03 1.21836e+04 3.52666e+01 5.92617e+01 -9.10334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45331e+04 -1.52129e+04 -1.25396e+05 3.11368e+04 -9.42590e+04 Temperature Pressure (bar) Constr. rmsd 2.97839e+02 -3.75745e+01 1.96251e-04 DD step 1492499 load imb.: force 19.2% Step Time Lambda 1492500 29850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11766e+03 1.21961e+04 2.32953e+01 5.67801e+01 -9.12810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44798e+04 -1.52558e+04 -1.25623e+05 3.15485e+04 -9.40742e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 -6.30628e+01 2.00056e-04 DD step 1492999 load imb.: force 21.4% Step Time Lambda 1493000 29860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16582e+03 1.23628e+04 3.85372e+01 7.43668e+01 -9.11632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44849e+04 -1.53065e+04 -1.25313e+05 3.18269e+04 -9.34861e+04 Temperature Pressure (bar) Constr. rmsd 3.04440e+02 1.13170e+01 2.01513e-04 DD step 1493499 load imb.: force 21.8% Step Time Lambda 1493500 29870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92267e+03 1.23771e+04 1.98764e+01 5.78991e+01 -9.07772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51248e+04 -1.53268e+04 -1.25851e+05 3.16563e+04 -9.41950e+04 Temperature Pressure (bar) Constr. rmsd 3.02807e+02 2.44817e+00 1.99177e-04 DD step 1493999 load imb.: force 20.9% Step Time Lambda 1494000 29880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32575e+03 1.21337e+04 2.67177e+01 7.17497e+01 -9.09613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47826e+04 -1.53363e+04 -1.25522e+05 3.16799e+04 -9.38424e+04 Temperature Pressure (bar) Constr. rmsd 3.03033e+02 -2.53554e+01 1.95585e-04 DD step 1494499 load imb.: force 20.8% Step Time Lambda 1494500 29890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88604e+03 1.20940e+04 3.07343e+01 7.28280e+01 -9.05446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44352e+04 -1.51406e+04 -1.25037e+05 3.11486e+04 -9.38883e+04 Temperature Pressure (bar) Constr. rmsd 2.97952e+02 4.69902e+01 1.93557e-04 DD step 1494999 load imb.: force 19.8% Step Time Lambda 1495000 29900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97887e+03 1.22285e+04 4.78961e+01 7.02429e+01 -9.16678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46380e+04 -1.53491e+04 -1.26329e+05 3.17227e+04 -9.46067e+04 Temperature Pressure (bar) Constr. rmsd 3.03443e+02 -3.10570e+01 1.93155e-04 DD step 1495499 load imb.: force 19.3% Step Time Lambda 1495500 29910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07530e+03 1.21975e+04 2.72055e+01 5.62900e+01 -9.14839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45264e+04 -1.51481e+04 -1.25802e+05 3.12994e+04 -9.45027e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 -2.96698e+00 1.86455e-04 DD step 1495999 load imb.: force 20.3% Step Time Lambda 1496000 29920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02993e+03 1.21957e+04 2.40424e+01 5.49666e+01 -9.09806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47004e+04 -1.52615e+04 -1.25638e+05 3.11685e+04 -9.44693e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 6.94070e+01 1.96039e-04 DD step 1496499 load imb.: force 27.1% Step Time Lambda 1496500 29930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86332e+03 1.21797e+04 3.50956e+01 5.51194e+01 -9.12411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45137e+04 -1.51055e+04 -1.25727e+05 3.14728e+04 -9.42543e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 -1.65680e+01 2.05711e-04 DD step 1496999 load imb.: force 19.5% Step Time Lambda 1497000 29940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14524e+03 1.23768e+04 4.12048e+01 5.71364e+01 -9.13174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47099e+04 -1.52457e+04 -1.25653e+05 3.10796e+04 -9.45729e+04 Temperature Pressure (bar) Constr. rmsd 2.97292e+02 1.44463e-01 1.92414e-04 DD step 1497499 load imb.: force 20.8% Step Time Lambda 1497500 29950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83293e+03 1.21211e+04 4.39255e+01 5.04773e+01 -9.16752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43667e+04 -1.49981e+04 -1.25992e+05 3.12043e+04 -9.47874e+04 Temperature Pressure (bar) Constr. rmsd 2.98484e+02 -1.08150e+02 1.97450e-04 DD step 1497999 load imb.: force 19.5% Step Time Lambda 1498000 29960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22890e+03 1.22195e+04 5.01797e+01 7.84445e+01 -9.05383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48752e+04 -1.52058e+04 -1.25042e+05 3.13010e+04 -9.37412e+04 Temperature Pressure (bar) Constr. rmsd 2.99409e+02 2.17948e+01 1.90219e-04 DD step 1498499 load imb.: force 21.0% Step Time Lambda 1498500 29970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92004e+03 1.21992e+04 3.91282e+01 4.71091e+01 -9.07861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53907e+04 -1.53075e+04 -1.26279e+05 3.15214e+04 -9.47574e+04 Temperature Pressure (bar) Constr. rmsd 3.01518e+02 -1.00516e+02 1.88246e-04 DD step 1498999 load imb.: force 20.8% Step Time Lambda 1499000 29980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03381e+03 1.20534e+04 2.41274e+01 6.78454e+01 -9.08693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53615e+04 -1.52863e+04 -1.26338e+05 3.17803e+04 -9.45578e+04 Temperature Pressure (bar) Constr. rmsd 3.03994e+02 4.69560e+01 1.93822e-04 DD step 1499499 load imb.: force 22.5% Step Time Lambda 1499500 29990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99623e+03 1.24927e+04 3.41941e+01 6.55243e+01 -9.07231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51475e+04 -1.53361e+04 -1.25618e+05 3.15880e+04 -9.40300e+04 Temperature Pressure (bar) Constr. rmsd 3.02154e+02 -2.25953e+01 1.98817e-04 DD step 1499999 load imb.: force 17.8% Step Time Lambda 1500000 30000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09187e+03 1.24163e+04 2.48535e+01 5.01281e+01 -9.09907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42621e+04 -1.53003e+04 -1.24970e+05 3.19088e+04 -9.30612e+04 Temperature Pressure (bar) Constr. rmsd 3.05224e+02 -1.52277e+01 2.01925e-04 DD step 1500499 load imb.: force 21.5% Step Time Lambda 1500500 30010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96845e+03 1.20867e+04 2.90085e+01 7.06155e+01 -9.13949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50726e+04 -1.51316e+04 -1.26444e+05 3.12249e+04 -9.52194e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 3.68060e+01 2.00308e-04 DD step 1500999 load imb.: force 21.2% Step Time Lambda 1501000 30020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00012e+03 1.21902e+04 4.35861e+01 4.36925e+01 -9.17592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49088e+04 -1.51495e+04 -1.26540e+05 3.08718e+04 -9.56681e+04 Temperature Pressure (bar) Constr. rmsd 2.95304e+02 7.92716e+01 1.93354e-04 DD step 1501499 load imb.: force 22.0% Step Time Lambda 1501500 30030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10998e+03 1.20941e+04 3.60453e+01 5.05606e+01 -9.12182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47034e+04 -1.52201e+04 -1.25851e+05 3.14704e+04 -9.43806e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 8.20510e+01 1.88434e-04 DD step 1501999 load imb.: force 17.2% Step Time Lambda 1502000 30040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30295e+03 1.21928e+04 2.77930e+01 6.57756e+01 -9.15516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44849e+04 -1.51909e+04 -1.25638e+05 3.16601e+04 -9.39780e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 -1.49585e+01 1.91969e-04 DD step 1502499 load imb.: force 24.4% Step Time Lambda 1502500 30050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14568e+03 1.22689e+04 3.42061e+01 5.81068e+01 -9.11709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48499e+04 -1.54045e+04 -1.25918e+05 3.10837e+04 -9.48345e+04 Temperature Pressure (bar) Constr. rmsd 2.97331e+02 -2.40404e+01 1.92574e-04 DD step 1502999 load imb.: force 17.1% Step Time Lambda 1503000 30060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00565e+03 1.23204e+04 2.34553e+01 4.73831e+01 -9.09456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43573e+04 -1.51909e+04 -1.25097e+05 3.12569e+04 -9.38401e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 3.65048e+01 1.98767e-04 DD step 1503499 load imb.: force 20.1% Step Time Lambda 1503500 30070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97020e+03 1.23275e+04 2.61037e+01 4.90651e+01 -9.09905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55959e+04 -1.52778e+04 -1.26491e+05 3.16141e+04 -9.48771e+04 Temperature Pressure (bar) Constr. rmsd 3.02405e+02 -5.11705e+01 1.99224e-04 DD step 1503999 load imb.: force 23.5% Step Time Lambda 1504000 30080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06836e+03 1.21635e+04 3.59495e+01 5.70241e+01 -9.08753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46179e+04 -1.52580e+04 -1.25426e+05 3.16400e+04 -9.37864e+04 Temperature Pressure (bar) Constr. rmsd 3.02652e+02 -3.27621e+01 2.04477e-04 DD step 1504499 load imb.: force 22.7% Step Time Lambda 1504500 30090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06248e+03 1.22289e+04 3.33789e+01 7.67953e+01 -9.09102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49085e+04 -1.52470e+04 -1.25664e+05 3.10831e+04 -9.45810e+04 Temperature Pressure (bar) Constr. rmsd 2.97325e+02 -1.88445e+01 1.79271e-04 DD step 1504999 load imb.: force 22.1% Step Time Lambda 1505000 30100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12529e+03 1.20999e+04 2.40299e+01 6.89966e+01 -9.09107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45693e+04 -1.50363e+04 -1.25198e+05 3.17623e+04 -9.34358e+04 Temperature Pressure (bar) Constr. rmsd 3.03822e+02 1.37683e+01 2.02945e-04 DD step 1505499 load imb.: force 22.3% Step Time Lambda 1505500 30110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10147e+03 1.23197e+04 2.24450e+01 6.60502e+01 -9.08275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49480e+04 -1.52384e+04 -1.25504e+05 3.06601e+04 -9.48441e+04 Temperature Pressure (bar) Constr. rmsd 2.93279e+02 4.05953e+01 2.00947e-04 DD step 1505999 load imb.: force 20.9% Step Time Lambda 1506000 30120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09465e+03 1.22304e+04 2.43401e+01 5.82980e+01 -9.11982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44069e+04 -1.52926e+04 -1.25490e+05 3.12757e+04 -9.42144e+04 Temperature Pressure (bar) Constr. rmsd 2.99167e+02 -1.45389e+02 1.93970e-04 DD step 1506499 load imb.: force 21.7% Step Time Lambda 1506500 30130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02172e+03 1.21834e+04 3.91870e+01 8.08789e+01 -9.16070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45018e+04 -1.51412e+04 -1.25925e+05 3.11255e+04 -9.47994e+04 Temperature Pressure (bar) Constr. rmsd 2.97730e+02 -1.91189e+01 1.92574e-04 DD step 1506999 load imb.: force 25.5% Step Time Lambda 1507000 30140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04609e+03 1.22573e+04 2.29036e+01 4.75497e+01 -9.13691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46751e+04 -1.53242e+04 -1.25995e+05 3.14426e+04 -9.45519e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 2.07126e+01 1.96346e-04 DD step 1507499 load imb.: force 28.1% Step Time Lambda 1507500 30150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03962e+03 1.21804e+04 3.05941e+01 5.74706e+01 -9.12159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50128e+04 -1.52899e+04 -1.26210e+05 3.16057e+04 -9.46048e+04 Temperature Pressure (bar) Constr. rmsd 3.02324e+02 8.11296e+01 1.99168e-04 DD step 1507999 load imb.: force 25.2% Step Time Lambda 1508000 30160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93659e+03 1.23284e+04 3.91378e+01 5.60074e+01 -9.11677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45974e+04 -1.52919e+04 -1.25697e+05 3.08185e+04 -9.48784e+04 Temperature Pressure (bar) Constr. rmsd 2.94794e+02 2.04550e+01 1.83129e-04 DD step 1508499 load imb.: force 19.9% Step Time Lambda 1508500 30170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11848e+03 1.23057e+04 3.55541e+01 5.28089e+01 -9.12330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49660e+04 -1.53132e+04 -1.26000e+05 3.15321e+04 -9.44676e+04 Temperature Pressure (bar) Constr. rmsd 3.01620e+02 -6.23475e+01 2.06213e-04 DD step 1508999 load imb.: force 22.7% Step Time Lambda 1509000 30180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16467e+03 1.20714e+04 2.24731e+01 7.48403e+01 -9.13687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44478e+04 -1.51390e+04 -1.25622e+05 3.13595e+04 -9.42626e+04 Temperature Pressure (bar) Constr. rmsd 2.99969e+02 -7.33929e+01 1.86974e-04 DD step 1509499 load imb.: force 20.5% Step Time Lambda 1509500 30190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15381e+03 1.22808e+04 2.45221e+01 5.48359e+01 -9.11634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48623e+04 -1.52437e+04 -1.25755e+05 3.08649e+04 -9.48906e+04 Temperature Pressure (bar) Constr. rmsd 2.95237e+02 -8.78964e+01 1.90680e-04 DD step 1509999 load imb.: force 18.2% Step Time Lambda 1510000 30200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04811e+03 1.23625e+04 3.63990e+01 5.33622e+01 -9.13789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48796e+04 -1.52103e+04 -1.25968e+05 3.11448e+04 -9.48237e+04 Temperature Pressure (bar) Constr. rmsd 2.97915e+02 -2.78909e+01 1.87672e-04 DD step 1510499 load imb.: force 20.6% Step Time Lambda 1510500 30210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94104e+03 1.20375e+04 3.07237e+01 4.40761e+01 -9.12384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45261e+04 -1.52415e+04 -1.25953e+05 3.16405e+04 -9.43122e+04 Temperature Pressure (bar) Constr. rmsd 3.02657e+02 -1.47624e+01 1.96554e-04 DD step 1510999 load imb.: force 21.9% Step Time Lambda 1511000 30220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16280e+03 1.22111e+04 2.58463e+01 6.54305e+01 -9.14349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40048e+04 -1.51822e+04 -1.25157e+05 3.10683e+04 -9.40883e+04 Temperature Pressure (bar) Constr. rmsd 2.97184e+02 -8.88223e+01 1.89055e-04 DD step 1511499 load imb.: force 23.2% Step Time Lambda 1511500 30230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14545e+03 1.23490e+04 2.77488e+01 7.51714e+01 -9.16330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44495e+04 -1.52676e+04 -1.25753e+05 3.13605e+04 -9.43923e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 -3.84182e+00 1.93274e-04 DD step 1511999 load imb.: force 22.3% Step Time Lambda 1512000 30240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02788e+03 1.22436e+04 2.46477e+01 5.16159e+01 -9.10434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51811e+04 -1.52332e+04 -1.26110e+05 3.16214e+04 -9.44884e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 3.71488e+00 1.95446e-04 DD step 1512499 load imb.: force 22.5% Step Time Lambda 1512500 30250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19831e+03 1.25459e+04 5.15428e+01 6.23059e+01 -9.12564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52353e+04 -1.54698e+04 -1.26103e+05 3.19213e+04 -9.41820e+04 Temperature Pressure (bar) Constr. rmsd 3.05343e+02 -3.05165e+01 1.94710e-04 DD step 1512999 load imb.: force 24.6% Step Time Lambda 1513000 30260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19988e+03 1.20650e+04 3.36636e+01 5.01001e+01 -9.11056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46187e+04 -1.52781e+04 -1.25654e+05 3.17258e+04 -9.39279e+04 Temperature Pressure (bar) Constr. rmsd 3.03473e+02 2.52221e+01 2.08017e-04 DD step 1513499 load imb.: force 18.6% Step Time Lambda 1513500 30270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20720e+03 1.22638e+04 1.77259e+01 4.45391e+01 -9.13738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42744e+04 -1.52601e+04 -1.25375e+05 3.14452e+04 -9.39298e+04 Temperature Pressure (bar) Constr. rmsd 3.00789e+02 -1.86212e+01 2.04044e-04 DD step 1513999 load imb.: force 18.5% Step Time Lambda 1514000 30280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08171e+03 1.22523e+04 3.95751e+01 6.73661e+01 -9.07575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50609e+04 -1.53187e+04 -1.25696e+05 3.09206e+04 -9.47756e+04 Temperature Pressure (bar) Constr. rmsd 2.95770e+02 6.53597e+01 2.00816e-04 DD step 1514499 load imb.: force 18.4% Step Time Lambda 1514500 30290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21612e+03 1.22174e+04 4.91099e+01 6.62946e+01 -9.11063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49287e+04 -1.53338e+04 -1.25820e+05 3.14929e+04 -9.43270e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 -4.70836e+01 1.89195e-04 DD step 1514999 load imb.: force 23.1% Step Time Lambda 1515000 30300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07437e+03 1.23285e+04 1.91731e+01 5.45410e+01 -9.14348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50066e+04 -1.54093e+04 -1.26374e+05 3.14688e+04 -9.49053e+04 Temperature Pressure (bar) Constr. rmsd 3.01015e+02 -4.65012e+01 1.97270e-04 DD step 1515499 load imb.: force 21.3% Step Time Lambda 1515500 30310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17999e+03 1.23064e+04 4.39093e+01 7.39083e+01 -9.08135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52528e+04 -1.52793e+04 -1.25741e+05 3.13210e+04 -9.44204e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 2.21867e+01 1.94276e-04 DD step 1515999 load imb.: force 26.1% Step Time Lambda 1516000 30320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04886e+03 1.21505e+04 2.35650e+01 6.27085e+01 -9.09555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50158e+04 -1.52727e+04 -1.25958e+05 3.09309e+04 -9.50275e+04 Temperature Pressure (bar) Constr. rmsd 2.95869e+02 4.67759e+01 1.91641e-04 DD step 1516499 load imb.: force 25.1% Step Time Lambda 1516500 30330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08893e+03 1.24215e+04 4.19613e+01 5.47324e+01 -9.10716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49151e+04 -1.53282e+04 -1.25708e+05 3.12961e+04 -9.44117e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 1.58428e+01 1.89759e-04 DD step 1516999 load imb.: force 23.6% Step Time Lambda 1517000 30340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01252e+03 1.20961e+04 3.35951e+01 6.69363e+01 -9.12460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52127e+04 -1.52193e+04 -1.26469e+05 3.14428e+04 -9.50260e+04 Temperature Pressure (bar) Constr. rmsd 3.00766e+02 -7.56667e+00 1.96350e-04 DD step 1517499 load imb.: force 18.3% Step Time Lambda 1517500 30350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98976e+03 1.22044e+04 1.49088e+01 4.21250e+01 -9.15063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47621e+04 -1.51748e+04 -1.26192e+05 3.14637e+04 -9.47284e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 -9.73098e+01 1.91186e-04 DD step 1517999 load imb.: force 24.6% Step Time Lambda 1518000 30360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20981e+03 1.21190e+04 3.30062e+01 4.59516e+01 -9.12436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48275e+04 -1.53179e+04 -1.25981e+05 3.12223e+04 -9.47589e+04 Temperature Pressure (bar) Constr. rmsd 2.98657e+02 -4.17998e+01 1.93774e-04 DD step 1518499 load imb.: force 20.5% Step Time Lambda 1518500 30370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07227e+03 1.21109e+04 3.51706e+01 5.93247e+01 -9.08435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45137e+04 -1.51407e+04 -1.25220e+05 3.20110e+04 -9.32093e+04 Temperature Pressure (bar) Constr. rmsd 3.06201e+02 5.44171e+01 2.07848e-04 DD step 1518999 load imb.: force 21.8% Step Time Lambda 1519000 30380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98299e+03 1.21043e+04 4.15257e+01 7.51751e+01 -9.03531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45034e+04 -1.52506e+04 -1.24903e+05 3.15861e+04 -9.33169e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 6.32259e+01 2.16576e-04 DD step 1519499 load imb.: force 19.4% Step Time Lambda 1519500 30390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90042e+03 1.21206e+04 2.13291e+01 6.28542e+01 -9.08994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43712e+04 -1.51110e+04 -1.25276e+05 3.14418e+04 -9.38346e+04 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 -3.53914e+01 2.01613e-04 DD step 1519999 load imb.: force 24.4% Step Time Lambda 1520000 30400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08586e+03 1.23224e+04 2.95567e+01 6.72675e+01 -9.07309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47462e+04 -1.51048e+04 -1.25077e+05 3.14816e+04 -9.35951e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 6.37852e+01 1.88520e-04 DD step 1520499 load imb.: force 27.0% Step Time Lambda 1520500 30410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09389e+03 1.23018e+04 2.32034e+01 6.32726e+01 -9.15710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49552e+04 -1.53283e+04 -1.26372e+05 3.06455e+04 -9.57269e+04 Temperature Pressure (bar) Constr. rmsd 2.93139e+02 2.44795e+01 1.80983e-04 DD step 1520999 load imb.: force 24.5% Step Time Lambda 1521000 30420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03003e+03 1.23234e+04 2.34902e+01 4.50767e+01 -9.08832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51932e+04 -1.51671e+04 -1.25822e+05 3.13489e+04 -9.44726e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 2.31703e+01 2.15326e-04 DD step 1521499 load imb.: force 19.4% Step Time Lambda 1521500 30430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25305e+03 1.22710e+04 2.52785e+01 3.76698e+01 -9.13311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51485e+04 -1.54024e+04 -1.26295e+05 3.13106e+04 -9.49844e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 9.94276e+01 1.90653e-04 DD step 1521999 load imb.: force 17.9% Step Time Lambda 1522000 30440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13143e+03 1.24285e+04 3.36354e+01 5.66424e+01 -9.13565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50759e+04 -1.52860e+04 -1.26068e+05 3.09619e+04 -9.51063e+04 Temperature Pressure (bar) Constr. rmsd 2.96165e+02 -1.87964e+01 1.95125e-04 DD step 1522499 load imb.: force 18.7% Step Time Lambda 1522500 30450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14917e+03 1.20704e+04 2.56218e+01 5.12822e+01 -9.09950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46945e+04 -1.52513e+04 -1.25644e+05 3.12981e+04 -9.43463e+04 Temperature Pressure (bar) Constr. rmsd 2.99382e+02 1.75074e+01 2.08361e-04 DD step 1522999 load imb.: force 18.4% Step Time Lambda 1523000 30460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06712e+03 1.21862e+04 3.87832e+01 4.82951e+01 -9.09759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47551e+04 -1.53316e+04 -1.25722e+05 3.11426e+04 -9.45795e+04 Temperature Pressure (bar) Constr. rmsd 2.97895e+02 1.68642e+01 1.90171e-04 DD step 1523499 load imb.: force 18.2% Step Time Lambda 1523500 30470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03425e+03 1.24857e+04 2.46080e+01 8.26797e+01 -9.07068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45539e+04 -1.52750e+04 -1.24908e+05 3.12964e+04 -9.36120e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 -9.11864e+01 1.99837e-04 DD step 1523999 load imb.: force 20.5% Step Time Lambda 1524000 30480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28998e+03 1.24726e+04 5.29461e+01 7.85240e+01 -9.09700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49637e+04 -1.53989e+04 -1.25438e+05 3.06791e+04 -9.47593e+04 Temperature Pressure (bar) Constr. rmsd 2.93461e+02 -4.50813e+00 1.99486e-04 DD step 1524499 load imb.: force 21.8% Step Time Lambda 1524500 30490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10476e+03 1.23471e+04 2.77614e+01 5.99347e+01 -9.11994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47091e+04 -1.53470e+04 -1.25716e+05 3.11193e+04 -9.45968e+04 Temperature Pressure (bar) Constr. rmsd 2.97671e+02 3.65378e-01 2.05189e-04 DD step 1524999 load imb.: force 20.4% Step Time Lambda 1525000 30500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94290e+03 1.21861e+04 2.24438e+01 4.87730e+01 -9.11624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54021e+04 -1.53108e+04 -1.26675e+05 3.13881e+04 -9.52870e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 1.06287e+01 1.98278e-04 DD step 1525499 load imb.: force 23.2% Step Time Lambda 1525500 30510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11984e+03 1.22649e+04 3.80548e+01 8.58201e+01 -9.16170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46947e+04 -1.52744e+04 -1.26077e+05 3.14602e+04 -9.46172e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 -4.25603e+01 1.87118e-04 DD step 1525999 load imb.: force 22.5% Step Time Lambda 1526000 30520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99933e+03 1.23238e+04 2.05974e+01 4.45282e+01 -9.14453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44168e+04 -1.52345e+04 -1.25708e+05 3.13046e+04 -9.44036e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 2.68350e+01 1.96986e-04 DD step 1526499 load imb.: force 21.6% Step Time Lambda 1526500 30530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97998e+03 1.20995e+04 2.77639e+01 6.65682e+01 -9.07958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44705e+04 -1.51093e+04 -1.25202e+05 3.11037e+04 -9.40980e+04 Temperature Pressure (bar) Constr. rmsd 2.97522e+02 2.73238e+01 1.94753e-04 DD step 1526999 load imb.: force 21.1% Step Time Lambda 1527000 30540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18853e+03 1.22507e+04 2.57001e+01 5.97956e+01 -9.09787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43383e+04 -1.51943e+04 -1.24987e+05 3.15276e+04 -9.34590e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 8.78170e-01 1.97265e-04 DD step 1527499 load imb.: force 24.2% Step Time Lambda 1527500 30550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20487e+03 1.21186e+04 2.96683e+01 4.25203e+01 -9.14966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44996e+04 -1.52331e+04 -1.25834e+05 3.15703e+04 -9.42633e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 -6.28444e+01 1.97636e-04 DD step 1527999 load imb.: force 20.8% Step Time Lambda 1528000 30560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20177e+03 1.22759e+04 2.21093e+01 4.60381e+01 -9.12017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44452e+04 -1.54105e+04 -1.25512e+05 3.10872e+04 -9.44244e+04 Temperature Pressure (bar) Constr. rmsd 2.97364e+02 -3.42501e+01 1.99290e-04 DD step 1528499 load imb.: force 18.5% Step Time Lambda 1528500 30570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06524e+03 1.23751e+04 1.38983e+01 6.45748e+01 -9.11925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55535e+04 -1.53587e+04 -1.26586e+05 3.14970e+04 -9.50889e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 1.14148e+02 1.94313e-04 DD step 1528999 load imb.: force 18.5% Step Time Lambda 1529000 30580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88750e+03 1.22687e+04 3.08798e+01 5.37917e+01 -9.03584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50379e+04 -1.52400e+04 -1.25395e+05 3.12382e+04 -9.41573e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 2.16889e+01 1.94657e-04 DD step 1529499 load imb.: force 22.1% Step Time Lambda 1529500 30590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93619e+03 1.24313e+04 2.80393e+01 7.21270e+01 -9.10519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47135e+04 -1.53665e+04 -1.25664e+05 3.08809e+04 -9.47833e+04 Temperature Pressure (bar) Constr. rmsd 2.95391e+02 -1.24653e+02 1.92837e-04 DD step 1529999 load imb.: force 18.2% Step Time Lambda 1530000 30600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04652e+03 1.22167e+04 2.53540e+01 7.37130e+01 -9.11214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41829e+04 -1.52280e+04 -1.25170e+05 3.12246e+04 -9.39454e+04 Temperature Pressure (bar) Constr. rmsd 2.98679e+02 -3.35301e+01 2.03268e-04 DD step 1530499 load imb.: force 18.9% Step Time Lambda 1530500 30610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07960e+03 1.23641e+04 1.99966e+01 3.61102e+01 -9.12353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46638e+04 -1.52426e+04 -1.25642e+05 3.13486e+04 -9.42932e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 6.15891e+01 2.07502e-04 DD step 1530999 load imb.: force 19.0% Step Time Lambda 1531000 30620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14490e+03 1.23420e+04 3.03739e+01 5.34379e+01 -9.08142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49697e+04 -1.53420e+04 -1.25555e+05 3.18170e+04 -9.37382e+04 Temperature Pressure (bar) Constr. rmsd 3.04345e+02 -2.04219e+01 1.83389e-04 DD step 1531499 load imb.: force 16.6% Step Time Lambda 1531500 30630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95795e+03 1.19485e+04 3.37221e+01 6.60795e+01 -9.11017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44545e+04 -1.51391e+04 -1.25689e+05 3.18427e+04 -9.38463e+04 Temperature Pressure (bar) Constr. rmsd 3.04591e+02 5.77020e+01 1.98690e-04 DD step 1531999 load imb.: force 20.5% Step Time Lambda 1532000 30640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28259e+03 1.20994e+04 2.00555e+01 6.18578e+01 -9.11859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44818e+04 -1.52079e+04 -1.25412e+05 3.17885e+04 -9.36232e+04 Temperature Pressure (bar) Constr. rmsd 3.04072e+02 -1.74014e+01 2.00771e-04 DD step 1532499 load imb.: force 20.6% Step Time Lambda 1532500 30650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04894e+03 1.22386e+04 3.63548e+01 6.87047e+01 -9.14711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48954e+04 -1.53822e+04 -1.26356e+05 3.18891e+04 -9.44670e+04 Temperature Pressure (bar) Constr. rmsd 3.05035e+02 7.91395e+00 2.02685e-04 DD step 1532999 load imb.: force 18.2% Step Time Lambda 1533000 30660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06344e+03 1.20883e+04 3.77312e+01 5.11389e+01 -9.15527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45028e+04 -1.52009e+04 -1.26016e+05 3.17211e+04 -9.42947e+04 Temperature Pressure (bar) Constr. rmsd 3.03428e+02 -1.47262e+01 1.93192e-04 DD step 1533499 load imb.: force 20.4% Step Time Lambda 1533500 30670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83941e+03 1.22867e+04 2.65125e+01 5.28720e+01 -9.14528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48771e+04 -1.51800e+04 -1.26305e+05 3.12970e+04 -9.50075e+04 Temperature Pressure (bar) Constr. rmsd 2.99371e+02 -1.05352e+01 1.89239e-04 DD step 1533999 load imb.: force 19.3% Step Time Lambda 1534000 30680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96119e+03 1.21747e+04 3.03804e+01 5.61162e+01 -9.10001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49605e+04 -1.51404e+04 -1.25879e+05 3.17920e+04 -9.40867e+04 Temperature Pressure (bar) Constr. rmsd 3.04106e+02 4.31960e+01 1.98793e-04 DD step 1534499 load imb.: force 22.1% Step Time Lambda 1534500 30690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12121e+03 1.23955e+04 1.59991e+01 6.13343e+01 -9.16020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49352e+04 -1.52787e+04 -1.26222e+05 3.13594e+04 -9.48625e+04 Temperature Pressure (bar) Constr. rmsd 2.99968e+02 2.58033e+01 2.08047e-04 DD step 1534999 load imb.: force 19.3% Step Time Lambda 1535000 30700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12857e+03 1.21121e+04 2.95143e+01 5.90942e+01 -9.10819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48652e+04 -1.51968e+04 -1.25815e+05 3.11776e+04 -9.46370e+04 Temperature Pressure (bar) Constr. rmsd 2.98229e+02 -1.01816e+01 2.09929e-04 DD step 1535499 load imb.: force 19.6% Step Time Lambda 1535500 30710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26625e+03 1.24971e+04 1.93035e+01 5.68055e+01 -9.13827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51966e+04 -1.53452e+04 -1.26085e+05 3.17118e+04 -9.43734e+04 Temperature Pressure (bar) Constr. rmsd 3.03338e+02 3.63839e+01 2.03736e-04 DD step 1535999 load imb.: force 18.9% Step Time Lambda 1536000 30720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02197e+03 1.21239e+04 2.44845e+01 7.53681e+01 -9.15333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44383e+04 -1.51472e+04 -1.25873e+05 3.14186e+04 -9.44544e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 -3.71734e+01 1.95337e-04 DD step 1536499 load imb.: force 18.1% Step Time Lambda 1536500 30730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01420e+03 1.23457e+04 3.16633e+01 6.09173e+01 -9.10179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49203e+04 -1.52929e+04 -1.25779e+05 3.12600e+04 -9.45187e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 -4.85908e+01 2.03526e-04 DD step 1536999 load imb.: force 23.2% Step Time Lambda 1537000 30740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12058e+03 1.24238e+04 3.50593e+01 5.06872e+01 -9.09309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47625e+04 -1.52049e+04 -1.25268e+05 3.06697e+04 -9.45985e+04 Temperature Pressure (bar) Constr. rmsd 2.93371e+02 4.58972e+01 1.97217e-04 DD step 1537499 load imb.: force 22.0% Step Time Lambda 1537500 30750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00078e+03 1.24287e+04 3.73469e+01 6.27823e+01 -9.13116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49738e+04 -1.52484e+04 -1.26004e+05 3.14400e+04 -9.45643e+04 Temperature Pressure (bar) Constr. rmsd 3.00739e+02 1.28509e+02 2.06722e-04 DD step 1537999 load imb.: force 21.3% Step Time Lambda 1538000 30760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99480e+03 1.23880e+04 3.38011e+01 4.79142e+01 -9.10620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47129e+04 -1.51843e+04 -1.25495e+05 3.12687e+04 -9.42261e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 6.26013e+00 1.95848e-04 DD step 1538499 load imb.: force 20.7% Step Time Lambda 1538500 30770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17933e+03 1.22997e+04 4.17140e+01 4.24601e+01 -9.14042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46538e+04 -1.53422e+04 -1.25837e+05 3.11674e+04 -9.46697e+04 Temperature Pressure (bar) Constr. rmsd 2.98131e+02 -2.45784e+01 1.98099e-04 DD step 1538999 load imb.: force 22.7% Step Time Lambda 1539000 30780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11198e+03 1.20399e+04 3.42842e+01 5.27900e+01 -9.15096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48574e+04 -1.52543e+04 -1.26382e+05 3.13536e+04 -9.50288e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 3.08358e+01 1.99465e-04 DD step 1539499 load imb.: force 23.1% Step Time Lambda 1539500 30790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21992e+03 1.23058e+04 3.91660e+01 5.88579e+01 -9.12280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44953e+04 -1.52303e+04 -1.25330e+05 3.12521e+04 -9.40778e+04 Temperature Pressure (bar) Constr. rmsd 2.98942e+02 4.37317e+00 2.00264e-04 DD step 1539999 load imb.: force 23.9% Step Time Lambda 1540000 30800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01774e+03 1.22388e+04 2.72957e+01 6.05796e+01 -9.06785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49014e+04 -1.53031e+04 -1.25539e+05 3.16627e+04 -9.38758e+04 Temperature Pressure (bar) Constr. rmsd 3.02869e+02 1.53836e+02 1.98480e-04 DD step 1540499 load imb.: force 20.1% Step Time Lambda 1540500 30810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12551e+03 1.22603e+04 2.59265e+01 7.45728e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50662e+04 -1.54042e+04 -1.26100e+05 3.15653e+04 -9.45349e+04 Temperature Pressure (bar) Constr. rmsd 3.01938e+02 6.83786e+01 1.98422e-04 DD step 1540999 load imb.: force 19.5% Step Time Lambda 1541000 30820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08820e+03 1.23926e+04 3.39690e+01 7.75850e+01 -9.09183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52551e+04 -1.52637e+04 -1.25845e+05 3.17391e+04 -9.41057e+04 Temperature Pressure (bar) Constr. rmsd 3.03600e+02 1.02505e+02 1.82535e-04 DD step 1541499 load imb.: force 22.8% Step Time Lambda 1541500 30830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17985e+03 1.23982e+04 3.98048e+01 5.37198e+01 -9.06991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47396e+04 -1.53112e+04 -1.25078e+05 3.14345e+04 -9.36437e+04 Temperature Pressure (bar) Constr. rmsd 3.00687e+02 2.16176e+01 1.95328e-04 DD step 1541999 load imb.: force 20.2% Step Time Lambda 1542000 30840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80075e+03 1.21178e+04 3.21798e+01 5.21246e+01 -9.11204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47533e+04 -1.50719e+04 -1.25943e+05 3.16157e+04 -9.43270e+04 Temperature Pressure (bar) Constr. rmsd 3.02420e+02 8.98988e+01 1.96049e-04 DD step 1542499 load imb.: force 21.2% Step Time Lambda 1542500 30850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89998e+03 1.23522e+04 2.60688e+01 5.67784e+01 -9.09320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46005e+04 -1.52163e+04 -1.25414e+05 3.15076e+04 -9.39062e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 7.73070e+00 1.92870e-04 DD step 1542999 load imb.: force 17.6% Step Time Lambda 1543000 30860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95498e+03 1.23574e+04 3.19280e+01 8.58088e+01 -9.06075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49411e+04 -1.53047e+04 -1.25423e+05 3.14226e+04 -9.40004e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 2.41527e+01 1.92651e-04 DD step 1543499 load imb.: force 25.6% Step Time Lambda 1543500 30870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07329e+03 1.23420e+04 4.35110e+01 5.66946e+01 -9.09918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53504e+04 -1.53483e+04 -1.26175e+05 3.19203e+04 -9.42546e+04 Temperature Pressure (bar) Constr. rmsd 3.05334e+02 3.70665e+01 1.96680e-04 DD step 1543999 load imb.: force 27.6% Step Time Lambda 1544000 30880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11743e+03 1.23292e+04 2.61315e+01 4.87991e+01 -9.07250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49096e+04 -1.53549e+04 -1.25468e+05 3.12193e+04 -9.42486e+04 Temperature Pressure (bar) Constr. rmsd 2.98628e+02 1.83632e+01 1.98109e-04 DD step 1544499 load imb.: force 22.5% Step Time Lambda 1544500 30890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02794e+03 1.21481e+04 3.29634e+01 5.11422e+01 -9.08572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49614e+04 -1.53408e+04 -1.25899e+05 3.10300e+04 -9.48693e+04 Temperature Pressure (bar) Constr. rmsd 2.96817e+02 -1.38254e+02 2.07874e-04 DD step 1544999 load imb.: force 23.2% Step Time Lambda 1545000 30900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27026e+03 1.23192e+04 2.90625e+01 6.90668e+01 -9.15515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51141e+04 -1.54075e+04 -1.26386e+05 3.12619e+04 -9.51237e+04 Temperature Pressure (bar) Constr. rmsd 2.99035e+02 2.33581e+01 2.09566e-04 DD step 1545499 load imb.: force 24.1% Step Time Lambda 1545500 30910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06522e+03 1.22989e+04 3.55692e+01 5.42703e+01 -9.09938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54773e+04 -1.53805e+04 -1.26398e+05 3.13454e+04 -9.50522e+04 Temperature Pressure (bar) Constr. rmsd 2.99834e+02 8.02261e+01 1.93431e-04 DD step 1545999 load imb.: force 30.7% Step Time Lambda 1546000 30920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89654e+03 1.22732e+04 2.67160e+01 8.58901e+01 -9.08554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49352e+04 -1.52434e+04 -1.25752e+05 3.15222e+04 -9.42295e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 -2.51299e+01 2.00285e-04 DD step 1546499 load imb.: force 23.2% Step Time Lambda 1546500 30930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17128e+03 1.21080e+04 4.18657e+01 5.28271e+01 -9.12961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44316e+04 -1.52143e+04 -1.25568e+05 3.09684e+04 -9.45997e+04 Temperature Pressure (bar) Constr. rmsd 2.96228e+02 3.34908e+01 2.08739e-04 DD step 1546999 load imb.: force 20.4% Step Time Lambda 1547000 30940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95327e+03 1.24319e+04 5.48910e+01 5.37451e+01 -9.06408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43708e+04 -1.52075e+04 -1.24725e+05 3.15717e+04 -9.31535e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 -2.81854e+01 2.07441e-04 DD step 1547499 load imb.: force 18.0% Step Time Lambda 1547500 30950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16348e+03 1.23143e+04 4.30584e+01 7.58999e+01 -9.13818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47812e+04 -1.53670e+04 -1.25933e+05 3.15400e+04 -9.43933e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 -2.06085e+00 1.99484e-04 DD step 1547999 load imb.: force 22.4% Step Time Lambda 1548000 30960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95760e+03 1.24086e+04 2.18447e+01 4.37170e+01 -9.13675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44112e+04 -1.52061e+04 -1.25553e+05 3.08295e+04 -9.47235e+04 Temperature Pressure (bar) Constr. rmsd 2.94900e+02 -1.25975e+00 1.95397e-04 DD step 1548499 load imb.: force 22.2% Step Time Lambda 1548500 30970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23515e+03 1.23820e+04 3.09559e+01 5.92061e+01 -9.12038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45046e+04 -1.53010e+04 -1.25302e+05 3.10052e+04 -9.42969e+04 Temperature Pressure (bar) Constr. rmsd 2.96580e+02 1.33616e+00 1.83410e-04 DD step 1548999 load imb.: force 24.3% Step Time Lambda 1549000 30980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03378e+03 1.23405e+04 3.99250e+01 4.80076e+01 -9.11621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47572e+04 -1.53981e+04 -1.25855e+05 3.13669e+04 -9.44883e+04 Temperature Pressure (bar) Constr. rmsd 3.00040e+02 7.16424e+01 2.02417e-04 DD step 1549499 load imb.: force 19.2% Step Time Lambda 1549500 30990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79521e+03 1.24330e+04 3.93502e+01 6.56520e+01 -9.11035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45620e+04 -1.52661e+04 -1.25598e+05 3.13339e+04 -9.42644e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 -2.24924e+01 2.00753e-04 DD step 1549999 load imb.: force 24.6% Step Time Lambda 1550000 31000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05710e+03 1.21935e+04 2.22934e+01 6.91897e+01 -9.04186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43820e+04 -1.52701e+04 -1.24729e+05 3.10703e+04 -9.36582e+04 Temperature Pressure (bar) Constr. rmsd 2.97203e+02 2.26221e+01 1.81376e-04 DD step 1550499 load imb.: force 19.0% Step Time Lambda 1550500 31010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17762e+03 1.22891e+04 2.93249e+01 6.74270e+01 -9.11270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44469e+04 -1.51938e+04 -1.25204e+05 3.12772e+04 -9.39271e+04 Temperature Pressure (bar) Constr. rmsd 2.99181e+02 -3.35899e+01 1.89150e-04 DD step 1550999 load imb.: force 25.5% Step Time Lambda 1551000 31020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87911e+03 1.23429e+04 4.63741e+01 4.70006e+01 -9.08388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47790e+04 -1.52164e+04 -1.25519e+05 3.13682e+04 -9.41505e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 -1.01321e+02 1.90445e-04 DD step 1551499 load imb.: force 26.2% Step Time Lambda 1551500 31030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12507e+03 1.23842e+04 4.09809e+01 7.24162e+01 -9.09815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45850e+04 -1.52658e+04 -1.25210e+05 3.16333e+04 -9.35763e+04 Temperature Pressure (bar) Constr. rmsd 3.02588e+02 1.29412e+02 2.08090e-04 DD step 1551999 load imb.: force 20.4% Step Time Lambda 1552000 31040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02195e+03 1.22438e+04 3.47082e+01 5.66174e+01 -9.12158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47953e+04 -1.51761e+04 -1.25830e+05 3.09568e+04 -9.48732e+04 Temperature Pressure (bar) Constr. rmsd 2.96117e+02 2.58731e+01 1.98231e-04 DD step 1552499 load imb.: force 18.7% Step Time Lambda 1552500 31050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28812e+03 1.22054e+04 4.29516e+01 5.07817e+01 -9.11782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47225e+04 -1.53872e+04 -1.25701e+05 3.13713e+04 -9.43293e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 -6.19368e+01 1.88229e-04 DD step 1552999 load imb.: force 25.7% Step Time Lambda 1553000 31060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94660e+03 1.23701e+04 4.43201e+01 5.96207e+01 -9.12216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49139e+04 -1.52554e+04 -1.25970e+05 3.16418e+04 -9.43285e+04 Temperature Pressure (bar) Constr. rmsd 3.02669e+02 -1.58644e+00 2.05482e-04 DD step 1553499 load imb.: force 26.9% Step Time Lambda 1553500 31070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05480e+03 1.20788e+04 3.31798e+01 6.32453e+01 -9.13135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45141e+04 -1.50866e+04 -1.25684e+05 3.08852e+04 -9.47990e+04 Temperature Pressure (bar) Constr. rmsd 2.95432e+02 1.33397e+01 1.82930e-04 DD step 1553999 load imb.: force 20.1% Step Time Lambda 1554000 31080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09461e+03 1.22690e+04 4.61774e+01 3.22654e+01 -9.06977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51831e+04 -1.53999e+04 -1.25839e+05 3.14752e+04 -9.43634e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 3.28541e+01 1.99189e-04 DD step 1554499 load imb.: force 25.7% Step Time Lambda 1554500 31090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26469e+03 1.23993e+04 4.44399e+01 7.22121e+01 -9.07175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51624e+04 -1.53694e+04 -1.25469e+05 3.14623e+04 -9.40063e+04 Temperature Pressure (bar) Constr. rmsd 3.00952e+02 1.65907e+00 1.96253e-04 DD step 1554999 load imb.: force 23.4% Step Time Lambda 1555000 31100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99521e+03 1.22925e+04 3.81141e+01 7.40715e+01 -9.12190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46826e+04 -1.52641e+04 -1.25766e+05 3.10507e+04 -9.47151e+04 Temperature Pressure (bar) Constr. rmsd 2.97015e+02 -9.19440e+01 1.98913e-04 DD step 1555499 load imb.: force 24.2% Step Time Lambda 1555500 31110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20792e+03 1.23496e+04 5.17533e+01 6.99881e+01 -9.18980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47385e+04 -1.52654e+04 -1.26223e+05 3.17740e+04 -9.44487e+04 Temperature Pressure (bar) Constr. rmsd 3.03933e+02 2.36467e-02 2.04778e-04 DD step 1555999 load imb.: force 17.3% Step Time Lambda 1556000 31120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14774e+03 1.21907e+04 2.58641e+01 5.20817e+01 -9.08139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48667e+04 -1.52079e+04 -1.25472e+05 3.12638e+04 -9.42084e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 7.27398e+01 1.98881e-04 DD step 1556499 load imb.: force 17.8% Step Time Lambda 1556500 31130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18196e+03 1.22049e+04 3.42686e+01 4.32834e+01 -9.07442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41952e+04 -1.51216e+04 -1.24597e+05 3.14088e+04 -9.31877e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 -1.00473e+01 2.05181e-04 DD step 1556999 load imb.: force 19.8% Step Time Lambda 1557000 31140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97329e+03 1.21133e+04 2.88058e+01 5.82138e+01 -9.04626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43682e+04 -1.51702e+04 -1.24827e+05 3.12122e+04 -9.36153e+04 Temperature Pressure (bar) Constr. rmsd 2.98560e+02 -9.63441e+00 1.98377e-04 DD step 1557499 load imb.: force 21.3% Step Time Lambda 1557500 31150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10218e+03 1.21840e+04 4.68730e+01 5.74163e+01 -9.12945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48309e+04 -1.52079e+04 -1.25943e+05 3.12168e+04 -9.47260e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 5.08333e+01 1.94267e-04 DD step 1557999 load imb.: force 19.1% Step Time Lambda 1558000 31160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88413e+03 1.23611e+04 4.86413e+01 4.69962e+01 -9.08152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52292e+04 -1.52477e+04 -1.25951e+05 3.13005e+04 -9.46507e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 6.13515e-01 1.98915e-04 DD step 1558499 load imb.: force 28.9% Step Time Lambda 1558500 31170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92960e+03 1.20438e+04 2.42853e+01 4.65308e+01 -9.03262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46829e+04 -1.50355e+04 -1.25000e+05 3.11871e+04 -9.38133e+04 Temperature Pressure (bar) Constr. rmsd 2.98320e+02 5.83970e+01 1.99639e-04 DD step 1558999 load imb.: force 23.7% Step Time Lambda 1559000 31180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05803e+03 1.21936e+04 3.24066e+01 7.25941e+01 -9.13423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45604e+04 -1.50887e+04 -1.25635e+05 3.07895e+04 -9.48452e+04 Temperature Pressure (bar) Constr. rmsd 2.94517e+02 -6.85063e+00 1.94069e-04 DD step 1559499 load imb.: force 26.5% Step Time Lambda 1559500 31190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01030e+03 1.21952e+04 4.23809e+01 5.41386e+01 -9.15296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41945e+04 -1.51453e+04 -1.25567e+05 3.14013e+04 -9.41661e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 5.62678e+00 1.91954e-04 DD step 1559999 load imb.: force 20.0% Step Time Lambda 1560000 31200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99589e+03 1.21870e+04 3.45959e+01 5.61734e+01 -9.10953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44131e+04 -1.51572e+04 -1.25392e+05 3.10819e+04 -9.43100e+04 Temperature Pressure (bar) Constr. rmsd 2.97313e+02 3.11785e-02 1.92310e-04 DD step 1560499 load imb.: force 20.9% Step Time Lambda 1560500 31210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96108e+03 1.24563e+04 5.07559e+01 4.15185e+01 -9.14095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48728e+04 -1.53956e+04 -1.26168e+05 3.14973e+04 -9.46709e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 2.61714e+01 2.03667e-04 DD step 1560999 load imb.: force 24.1% Step Time Lambda 1561000 31220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09906e+03 1.21184e+04 4.21079e+01 4.42472e+01 -9.10026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41314e+04 -1.52303e+04 -1.25060e+05 3.12432e+04 -9.38172e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 2.95525e+01 1.91878e-04 DD step 1561499 load imb.: force 23.8% Step Time Lambda 1561500 31230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01431e+03 1.22029e+04 1.63966e+01 5.55279e+01 -9.13457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49049e+04 -1.51719e+04 -1.26133e+05 3.16318e+04 -9.45016e+04 Temperature Pressure (bar) Constr. rmsd 3.02573e+02 4.52095e+01 2.01823e-04 DD step 1561999 load imb.: force 24.1% Step Time Lambda 1562000 31240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16098e+03 1.21664e+04 2.76043e+01 5.25790e+01 -9.10484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47129e+04 -1.52618e+04 -1.25616e+05 3.14953e+04 -9.41202e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 2.94048e+01 2.03125e-04 DD step 1562499 load imb.: force 22.0% Step Time Lambda 1562500 31250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18627e+03 1.24008e+04 3.20909e+01 5.45651e+01 -9.11286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49661e+04 -1.53470e+04 -1.25768e+05 3.15576e+04 -9.42103e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 7.91076e+01 1.99701e-04 DD step 1562999 load imb.: force 21.2% Step Time Lambda 1563000 31260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03488e+03 1.20543e+04 2.63251e+01 5.91877e+01 -9.17949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45448e+04 -1.51767e+04 -1.26342e+05 3.10577e+04 -9.52842e+04 Temperature Pressure (bar) Constr. rmsd 2.97082e+02 9.34104e+01 2.07496e-04 DD step 1563499 load imb.: force 22.2% Step Time Lambda 1563500 31270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11636e+03 1.25048e+04 3.20963e+01 5.79513e+01 -9.13136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54602e+04 -1.54651e+04 -1.26528e+05 3.13818e+04 -9.51459e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 -4.43454e+01 1.93920e-04 DD step 1563999 load imb.: force 21.4% Step Time Lambda 1564000 31280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19980e+03 1.22328e+04 4.85035e+01 6.53557e+01 -9.09039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50310e+04 -1.51943e+04 -1.25583e+05 3.11703e+04 -9.44124e+04 Temperature Pressure (bar) Constr. rmsd 2.98160e+02 -6.99067e+01 1.89447e-04 DD step 1564499 load imb.: force 18.6% Step Time Lambda 1564500 31290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03174e+03 1.22382e+04 3.37047e+01 6.82706e+01 -9.14201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49718e+04 -1.52177e+04 -1.26238e+05 3.13547e+04 -9.48831e+04 Temperature Pressure (bar) Constr. rmsd 2.99923e+02 -4.53042e+01 2.04654e-04 DD step 1564999 load imb.: force 18.5% Step Time Lambda 1565000 31300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21471e+03 1.22917e+04 3.26796e+01 6.17697e+01 -9.12254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48531e+04 -1.53288e+04 -1.25806e+05 3.16465e+04 -9.41599e+04 Temperature Pressure (bar) Constr. rmsd 3.02714e+02 -7.76411e+01 1.89416e-04 DD step 1565499 load imb.: force 18.3% Step Time Lambda 1565500 31310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07289e+03 1.21721e+04 2.87593e+01 5.47510e+01 -9.11095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46557e+04 -1.52730e+04 -1.25710e+05 3.11218e+04 -9.45880e+04 Temperature Pressure (bar) Constr. rmsd 2.97696e+02 -3.45402e+01 1.95393e-04 DD step 1565999 load imb.: force 24.0% Step Time Lambda 1566000 31320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05452e+03 1.23772e+04 2.32537e+01 5.80811e+01 -9.16817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49792e+04 -1.53436e+04 -1.26492e+05 3.16908e+04 -9.48007e+04 Temperature Pressure (bar) Constr. rmsd 3.03138e+02 -4.93806e+01 1.97769e-04 DD step 1566499 load imb.: force 20.9% Step Time Lambda 1566500 31330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12230e+03 1.20974e+04 2.03567e+01 5.30880e+01 -9.11901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51135e+04 -1.52956e+04 -1.26306e+05 3.15241e+04 -9.47819e+04 Temperature Pressure (bar) Constr. rmsd 3.01544e+02 -4.27830e+01 2.07610e-04 DD step 1566999 load imb.: force 22.9% Step Time Lambda 1567000 31340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20063e+03 1.23706e+04 2.09683e+01 6.75532e+01 -9.10600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53884e+04 -1.54280e+04 -1.26217e+05 3.12592e+04 -9.49575e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 2.41893e+01 2.03038e-04 DD step 1567499 load imb.: force 21.5% Step Time Lambda 1567500 31350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09499e+03 1.21924e+04 2.04832e+01 5.43272e+01 -9.14889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50356e+04 -1.52420e+04 -1.26404e+05 3.15910e+04 -9.48132e+04 Temperature Pressure (bar) Constr. rmsd 3.02183e+02 6.90669e+01 1.94519e-04 DD step 1567999 load imb.: force 22.6% Step Time Lambda 1568000 31360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94821e+03 1.22548e+04 3.07420e+01 8.10909e+01 -9.07733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50450e+04 -1.52479e+04 -1.25751e+05 3.11760e+04 -9.45754e+04 Temperature Pressure (bar) Constr. rmsd 2.98214e+02 -1.10331e+01 2.16017e-04 DD step 1568499 load imb.: force 25.8% Step Time Lambda 1568500 31370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13350e+03 1.22218e+04 2.65099e+01 6.34057e+01 -9.09722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49388e+04 -1.52571e+04 -1.25723e+05 3.12116e+04 -9.45112e+04 Temperature Pressure (bar) Constr. rmsd 2.98554e+02 3.21344e+01 1.94992e-04 DD step 1568999 load imb.: force 24.9% Step Time Lambda 1569000 31380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95739e+03 1.21800e+04 2.74778e+01 3.95314e+01 -9.06459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51106e+04 -1.52384e+04 -1.25791e+05 3.13737e+04 -9.44169e+04 Temperature Pressure (bar) Constr. rmsd 3.00105e+02 2.77645e+01 1.88721e-04 DD step 1569499 load imb.: force 25.5% Step Time Lambda 1569500 31390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85547e+03 1.20693e+04 2.64372e+01 7.11310e+01 -9.09756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44803e+04 -1.50839e+04 -1.25517e+05 3.13333e+04 -9.41842e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 -8.78101e+01 2.01441e-04 DD step 1569999 load imb.: force 20.3% Step Time Lambda 1570000 31400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95778e+03 1.20735e+04 1.55689e+01 8.59310e+01 -9.12768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47189e+04 -1.51825e+04 -1.26046e+05 3.14345e+04 -9.46110e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 -1.28396e+01 2.00757e-04 DD step 1570499 load imb.: force 34.1% Step Time Lambda 1570500 31410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15617e+03 1.22318e+04 5.58061e+01 7.76351e+01 -9.18030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48987e+04 -1.53293e+04 -1.26510e+05 3.18400e+04 -9.46696e+04 Temperature Pressure (bar) Constr. rmsd 3.04565e+02 1.91355e+01 2.08640e-04 DD step 1570999 load imb.: force 24.8% Step Time Lambda 1571000 31420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06451e+03 1.24556e+04 2.36095e+01 7.77354e+01 -9.13476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50855e+04 -1.53077e+04 -1.26119e+05 3.15122e+04 -9.46070e+04 Temperature Pressure (bar) Constr. rmsd 3.01430e+02 -4.10301e+01 1.90928e-04 DD step 1571499 load imb.: force 22.4% Step Time Lambda 1571500 31430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99180e+03 1.20098e+04 2.32128e+01 5.70831e+01 -9.05561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42361e+04 -1.51051e+04 -1.24815e+05 3.16997e+04 -9.31156e+04 Temperature Pressure (bar) Constr. rmsd 3.03223e+02 8.65045e+01 1.91261e-04 DD step 1571999 load imb.: force 25.3% Step Time Lambda 1572000 31440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91443e+03 1.23295e+04 4.69580e+01 4.92472e+01 -9.16185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48072e+04 -1.52775e+04 -1.26363e+05 3.15894e+04 -9.47737e+04 Temperature Pressure (bar) Constr. rmsd 3.02168e+02 -9.82591e+01 2.00755e-04 DD step 1572499 load imb.: force 20.6% Step Time Lambda 1572500 31450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98143e+03 1.22613e+04 2.98971e+01 6.68421e+01 -9.08768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48144e+04 -1.51984e+04 -1.25550e+05 3.11035e+04 -9.44465e+04 Temperature Pressure (bar) Constr. rmsd 2.97520e+02 2.66699e+01 2.04376e-04 DD step 1572999 load imb.: force 22.2% Step Time Lambda 1573000 31460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18420e+03 1.23282e+04 3.65486e+01 7.72836e+01 -9.12085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50928e+04 -1.53358e+04 -1.26011e+05 3.15823e+04 -9.44285e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 -9.26886e+01 1.99535e-04 DD step 1573499 load imb.: force 17.5% Step Time Lambda 1573500 31470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14046e+03 1.23316e+04 2.36828e+01 5.89507e+01 -9.11205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48349e+04 -1.52208e+04 -1.25622e+05 3.09461e+04 -9.46754e+04 Temperature Pressure (bar) Constr. rmsd 2.96015e+02 -2.34565e+01 1.95148e-04 DD step 1573999 load imb.: force 18.2% Step Time Lambda 1574000 31480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76071e+03 1.20395e+04 2.61920e+01 6.44499e+01 -9.08902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42478e+04 -1.51203e+04 -1.25367e+05 3.15362e+04 -9.38313e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 -3.52733e+01 1.89192e-04 DD step 1574499 load imb.: force 17.9% Step Time Lambda 1574500 31490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97585e+03 1.22234e+04 4.05714e+01 6.36196e+01 -9.06484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50364e+04 -1.50743e+04 -1.25456e+05 3.14811e+04 -9.39746e+04 Temperature Pressure (bar) Constr. rmsd 3.01132e+02 -1.68101e+01 1.98294e-04 DD step 1574999 load imb.: force 19.7% Step Time Lambda 1575000 31500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34821e+03 1.22804e+04 3.41617e+01 5.80635e+01 -9.15050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44033e+04 -1.53172e+04 -1.25505e+05 3.08284e+04 -9.46763e+04 Temperature Pressure (bar) Constr. rmsd 2.94888e+02 -1.24078e+02 1.94614e-04 DD step 1575499 load imb.: force 20.4% Step Time Lambda 1575500 31510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17202e+03 1.24279e+04 1.70751e+01 5.44795e+01 -9.09395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48717e+04 -1.53301e+04 -1.25470e+05 3.14992e+04 -9.39706e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 8.45914e+01 2.00297e-04 DD step 1575999 load imb.: force 18.7% Step Time Lambda 1576000 31520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09563e+03 1.22674e+04 2.65907e+01 5.86143e+01 -9.09994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49355e+04 -1.52987e+04 -1.25785e+05 3.13606e+04 -9.44249e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 2.04937e+01 1.91574e-04 DD step 1576499 load imb.: force 25.3% Step Time Lambda 1576500 31530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03883e+03 1.21515e+04 3.77104e+01 5.42823e+01 -9.08186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45760e+04 -1.52211e+04 -1.25333e+05 3.12139e+04 -9.41195e+04 Temperature Pressure (bar) Constr. rmsd 2.98576e+02 -4.71946e+01 1.85821e-04 DD step 1576999 load imb.: force 20.7% Step Time Lambda 1577000 31540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12255e+03 1.21205e+04 3.91326e+01 5.69566e+01 -9.17855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40758e+04 -1.51937e+04 -1.25716e+05 3.13190e+04 -9.43968e+04 Temperature Pressure (bar) Constr. rmsd 2.99582e+02 4.59396e+01 2.02634e-04 DD step 1577499 load imb.: force 25.5% Step Time Lambda 1577500 31550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03574e+03 1.21589e+04 2.87438e+01 7.96937e+01 -9.17380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53256e+04 -1.52876e+04 -1.27048e+05 3.13503e+04 -9.56978e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 9.18776e+01 1.89792e-04 DD step 1577999 load imb.: force 20.1% Step Time Lambda 1578000 31560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14901e+03 1.24377e+04 1.20630e+01 5.79028e+01 -9.11396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48044e+04 -1.52517e+04 -1.25539e+05 3.13975e+04 -9.41415e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 -2.18230e+01 1.90456e-04 DD step 1578499 load imb.: force 23.1% Step Time Lambda 1578500 31570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06039e+03 1.22204e+04 3.07784e+01 5.11247e+01 -9.16127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46694e+04 -1.52250e+04 -1.26144e+05 3.11096e+04 -9.50348e+04 Temperature Pressure (bar) Constr. rmsd 2.97578e+02 1.73185e+01 1.98309e-04 DD step 1578999 load imb.: force 21.4% Step Time Lambda 1579000 31580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15316e+03 1.19709e+04 1.97073e+01 6.87375e+01 -9.12912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40257e+04 -1.51891e+04 -1.25294e+05 3.12381e+04 -9.40555e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 -6.17059e+01 2.04662e-04 DD step 1579499 load imb.: force 20.1% Step Time Lambda 1579500 31590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14293e+03 1.24373e+04 4.10668e+01 5.57049e+01 -9.13099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54055e+04 -1.53375e+04 -1.26376e+05 3.12210e+04 -9.51548e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 -5.11716e+01 2.03878e-04 DD step 1579999 load imb.: force 21.3% Step Time Lambda 1580000 31600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16141e+03 1.23949e+04 3.12178e+01 5.54631e+01 -9.06922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48181e+04 -1.53489e+04 -1.25216e+05 3.13784e+04 -9.38378e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 -3.09495e+01 2.03425e-04 DD step 1580499 load imb.: force 20.6% Step Time Lambda 1580500 31610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97511e+03 1.22998e+04 1.62120e+01 7.65022e+01 -9.14266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47517e+04 -1.51629e+04 -1.25974e+05 3.16414e+04 -9.43321e+04 Temperature Pressure (bar) Constr. rmsd 3.02665e+02 -4.46319e+01 2.06735e-04 DD step 1580999 load imb.: force 20.4% Step Time Lambda 1581000 31620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01245e+03 1.23010e+04 2.80752e+01 4.55792e+01 -9.12890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43304e+04 -1.51582e+04 -1.25390e+05 3.09981e+04 -9.43923e+04 Temperature Pressure (bar) Constr. rmsd 2.96512e+02 -3.18498e+01 1.87264e-04 DD step 1581499 load imb.: force 23.8% Step Time Lambda 1581500 31630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92827e+03 1.23234e+04 2.03545e+01 7.11326e+01 -9.12459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44395e+04 -1.52004e+04 -1.25543e+05 3.14680e+04 -9.40746e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 -9.17561e+00 1.92293e-04 DD step 1581999 load imb.: force 21.4% Step Time Lambda 1582000 31640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10522e+03 1.21627e+04 1.80285e+01 6.54842e+01 -9.17064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46231e+04 -1.51735e+04 -1.26152e+05 3.11039e+04 -9.50477e+04 Temperature Pressure (bar) Constr. rmsd 2.97524e+02 -9.14074e+01 1.96610e-04 DD step 1582499 load imb.: force 27.0% Step Time Lambda 1582500 31650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05542e+03 1.22061e+04 4.64575e+01 8.59194e+01 -9.11640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49652e+04 -1.50942e+04 -1.25829e+05 3.16842e+04 -9.41452e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 -1.97825e+01 1.98239e-04 DD step 1582999 load imb.: force 19.3% Step Time Lambda 1583000 31660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25647e+03 1.22320e+04 2.98831e+01 7.74796e+01 -9.12035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44825e+04 -1.52554e+04 -1.25346e+05 3.17447e+04 -9.36009e+04 Temperature Pressure (bar) Constr. rmsd 3.03654e+02 3.51805e+00 2.14120e-04 DD step 1583499 load imb.: force 26.3% Step Time Lambda 1583500 31670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11531e+03 1.21931e+04 1.71699e+01 6.25618e+01 -9.14704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43943e+04 -1.53002e+04 -1.25777e+05 3.17091e+04 -9.40676e+04 Temperature Pressure (bar) Constr. rmsd 3.03313e+02 -2.51804e+01 1.94885e-04 DD step 1583999 load imb.: force 25.1% Step Time Lambda 1584000 31680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13847e+03 1.22604e+04 2.27184e+01 5.29451e+01 -9.09949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54387e+04 -1.54270e+04 -1.26386e+05 3.12826e+04 -9.51035e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 8.32890e+01 1.89770e-04 DD step 1584499 load imb.: force 18.9% Step Time Lambda 1584500 31690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15348e+03 1.23176e+04 2.17630e+01 4.77193e+01 -9.10747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50382e+04 -1.53851e+04 -1.25957e+05 3.21049e+04 -9.38525e+04 Temperature Pressure (bar) Constr. rmsd 3.07099e+02 5.68782e+01 2.05278e-04 DD step 1584999 load imb.: force 24.6% Step Time Lambda 1585000 31700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02988e+03 1.23277e+04 2.53519e+01 5.27331e+01 -9.10573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47260e+04 -1.52669e+04 -1.25615e+05 3.14710e+04 -9.41435e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 3.93862e+00 1.87595e-04 DD step 1585499 load imb.: force 23.9% Step Time Lambda 1585500 31710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04885e+03 1.23228e+04 2.46113e+01 5.70372e+01 -9.08904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51103e+04 -1.52364e+04 -1.25784e+05 3.14136e+04 -9.43702e+04 Temperature Pressure (bar) Constr. rmsd 3.00486e+02 -2.26595e+01 1.93833e-04 DD step 1585999 load imb.: force 29.2% Step Time Lambda 1586000 31720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03884e+03 1.23963e+04 2.46705e+01 5.69328e+01 -9.14694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57080e+04 -1.54563e+04 -1.27117e+05 3.13893e+04 -9.57277e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 -2.77317e+01 2.12524e-04 DD step 1586499 load imb.: force 24.3% Step Time Lambda 1586500 31730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12047e+03 1.20924e+04 3.07684e+01 4.55320e+01 -9.07436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49516e+04 -1.53130e+04 -1.25719e+05 3.12093e+04 -9.45097e+04 Temperature Pressure (bar) Constr. rmsd 2.98533e+02 -1.02538e+01 1.98623e-04 DD step 1586999 load imb.: force 21.2% Step Time Lambda 1587000 31740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06050e+03 1.20610e+04 3.45547e+01 7.18885e+01 -9.16281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44814e+04 -1.50510e+04 -1.25933e+05 3.09589e+04 -9.49736e+04 Temperature Pressure (bar) Constr. rmsd 2.96137e+02 4.60930e+01 1.97939e-04 DD step 1587499 load imb.: force 19.2% Step Time Lambda 1587500 31750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17073e+03 1.22066e+04 2.71445e+01 6.16562e+01 -9.13662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49236e+04 -1.52809e+04 -1.26105e+05 3.15704e+04 -9.45342e+04 Temperature Pressure (bar) Constr. rmsd 3.01986e+02 3.32639e+01 1.99707e-04 DD step 1587999 load imb.: force 23.5% Step Time Lambda 1588000 31760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13572e+03 1.21812e+04 2.15480e+01 4.95129e+01 -9.13786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45112e+04 -1.51472e+04 -1.25649e+05 3.15538e+04 -9.40953e+04 Temperature Pressure (bar) Constr. rmsd 3.01827e+02 1.73544e+01 2.01515e-04 DD step 1588499 load imb.: force 23.8% Step Time Lambda 1588500 31770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11255e+03 1.22517e+04 2.90972e+01 4.71316e+01 -9.16061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46682e+04 -1.52417e+04 -1.26076e+05 3.13210e+04 -9.47545e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 -9.25949e+00 1.99127e-04 DD step 1588999 load imb.: force 23.6% Step Time Lambda 1589000 31780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15727e+03 1.23189e+04 2.97079e+01 4.91304e+01 -9.10579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53615e+04 -1.52745e+04 -1.26139e+05 3.14810e+04 -9.46580e+04 Temperature Pressure (bar) Constr. rmsd 3.01131e+02 3.00962e+01 2.00791e-04 DD step 1589499 load imb.: force 25.4% Step Time Lambda 1589500 31790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24376e+03 1.23045e+04 3.13610e+01 6.04794e+01 -9.16530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46178e+04 -1.53863e+04 -1.26017e+05 3.15930e+04 -9.44240e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 -2.73905e+01 1.88138e-04 DD step 1589999 load imb.: force 22.6% Step Time Lambda 1590000 31800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13155e+03 1.21140e+04 1.15237e+01 6.10466e+01 -9.12142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41646e+04 -1.51014e+04 -1.25162e+05 3.14108e+04 -9.37512e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 -2.98760e+01 1.92002e-04 DD step 1590499 load imb.: force 15.9% Step Time Lambda 1590500 31810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09022e+03 1.20723e+04 2.36806e+01 5.93038e+01 -9.11201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42593e+04 -1.51085e+04 -1.25242e+05 3.20029e+04 -9.32395e+04 Temperature Pressure (bar) Constr. rmsd 3.06123e+02 -2.19215e+01 1.98924e-04 DD step 1590999 load imb.: force 20.8% Step Time Lambda 1591000 31820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95531e+03 1.21780e+04 4.18543e+01 6.23493e+01 -9.12016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45998e+04 -1.53015e+04 -1.25865e+05 3.18086e+04 -9.40567e+04 Temperature Pressure (bar) Constr. rmsd 3.04265e+02 -1.00669e+02 1.82427e-04 DD step 1591499 load imb.: force 22.7% Step Time Lambda 1591500 31830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11840e+03 1.23430e+04 2.81436e+01 3.84834e+01 -9.14172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45512e+04 -1.51420e+04 -1.25582e+05 3.15219e+04 -9.40604e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 -5.65869e+01 1.89671e-04 DD step 1591999 load imb.: force 26.3% Step Time Lambda 1592000 31840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10058e+03 1.23158e+04 2.81668e+01 8.52998e+01 -9.11073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52534e+04 -1.54300e+04 -1.26261e+05 3.15550e+04 -9.47059e+04 Temperature Pressure (bar) Constr. rmsd 3.01839e+02 5.78098e-01 1.87421e-04 DD step 1592499 load imb.: force 21.9% Step Time Lambda 1592500 31850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98049e+03 1.24014e+04 2.87173e+01 8.47351e+01 -9.02680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47709e+04 -1.53606e+04 -1.24904e+05 3.15347e+04 -9.33694e+04 Temperature Pressure (bar) Constr. rmsd 3.01645e+02 -2.25902e+01 2.06296e-04 DD step 1592999 load imb.: force 22.0% Step Time Lambda 1593000 31860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93433e+03 1.21645e+04 2.18303e+01 5.68150e+01 -9.10942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41987e+04 -1.51373e+04 -1.25253e+05 3.09488e+04 -9.43039e+04 Temperature Pressure (bar) Constr. rmsd 2.96040e+02 3.22999e+01 1.83220e-04 DD step 1593499 load imb.: force 25.7% Step Time Lambda 1593500 31870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14032e+03 1.21448e+04 2.63245e+01 4.48869e+01 -9.10819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42560e+04 -1.52234e+04 -1.25205e+05 3.09626e+04 -9.42425e+04 Temperature Pressure (bar) Constr. rmsd 2.96173e+02 1.01695e+02 1.95421e-04 DD step 1593999 load imb.: force 20.2% Step Time Lambda 1594000 31880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19864e+03 1.24301e+04 3.25764e+01 6.86427e+01 -9.07229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52420e+04 -1.53796e+04 -1.25615e+05 3.14440e+04 -9.41706e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 -8.21155e+00 2.12110e-04 DD step 1594499 load imb.: force 24.5% Step Time Lambda 1594500 31890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10572e+03 1.22001e+04 2.61663e+01 7.35559e+01 -9.11046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45965e+04 -1.52451e+04 -1.25541e+05 3.13604e+04 -9.41803e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 8.78475e+01 1.96928e-04 DD step 1594999 load imb.: force 23.9% Step Time Lambda 1595000 31900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01023e+03 1.21608e+04 3.24778e+01 9.65423e+01 -9.12114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.51843e+04 -1.25819e+05 3.18758e+04 -9.39431e+04 Temperature Pressure (bar) Constr. rmsd 3.04908e+02 -5.75138e+01 2.12124e-04 DD step 1595499 load imb.: force 17.6% Step Time Lambda 1595500 31910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13890e+03 1.22161e+04 3.80937e+01 7.03200e+01 -9.08923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45862e+04 -1.54043e+04 -1.25419e+05 3.13716e+04 -9.40478e+04 Temperature Pressure (bar) Constr. rmsd 3.00085e+02 -3.82311e+01 1.96901e-04 DD step 1595999 load imb.: force 19.2% Step Time Lambda 1596000 31920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09495e+03 1.22606e+04 2.89202e+01 6.50293e+01 -9.11225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46651e+04 -1.52082e+04 -1.25546e+05 3.15787e+04 -9.39676e+04 Temperature Pressure (bar) Constr. rmsd 3.02065e+02 -6.57000e+01 1.99610e-04 DD step 1596499 load imb.: force 20.5% Step Time Lambda 1596500 31930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31388e+03 1.22877e+04 3.97508e+01 7.79327e+01 -9.11577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49374e+04 -1.53351e+04 -1.25711e+05 3.17118e+04 -9.39992e+04 Temperature Pressure (bar) Constr. rmsd 3.03338e+02 -6.03576e+01 1.92638e-04 DD step 1596999 load imb.: force 26.2% Step Time Lambda 1597000 31940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17679e+03 1.23344e+04 2.88111e+01 6.06865e+01 -9.08807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50708e+04 -1.51797e+04 -1.25531e+05 3.18553e+04 -9.36753e+04 Temperature Pressure (bar) Constr. rmsd 3.04711e+02 -4.73012e+00 1.97247e-04 DD step 1597499 load imb.: force 22.9% Step Time Lambda 1597500 31950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95759e+03 1.22421e+04 2.70146e+01 6.24058e+01 -9.14970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46408e+04 -1.52042e+04 -1.26053e+05 3.16651e+04 -9.43878e+04 Temperature Pressure (bar) Constr. rmsd 3.02892e+02 -8.05843e+01 2.01875e-04 DD step 1597999 load imb.: force 21.7% Step Time Lambda 1598000 31960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01437e+03 1.23106e+04 2.28096e+01 5.55219e+01 -9.09114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53153e+04 -1.52406e+04 -1.26064e+05 3.15223e+04 -9.45417e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 2.81012e+01 1.88391e-04 DD step 1598499 load imb.: force 18.9% Step Time Lambda 1598500 31970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06193e+03 1.20781e+04 3.18601e+01 7.16310e+01 -9.15258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41069e+04 -1.51240e+04 -1.25513e+05 3.18400e+04 -9.36731e+04 Temperature Pressure (bar) Constr. rmsd 3.04565e+02 -4.61905e+01 2.00806e-04 DD step 1598999 load imb.: force 21.9% Step Time Lambda 1599000 31980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08698e+03 1.20969e+04 3.03202e+01 6.93153e+01 -9.11178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47862e+04 -1.52113e+04 -1.25832e+05 3.15876e+04 -9.42443e+04 Temperature Pressure (bar) Constr. rmsd 3.02151e+02 5.99577e+01 1.94220e-04 DD step 1599499 load imb.: force 21.2% Step Time Lambda 1599500 31990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01751e+03 1.21178e+04 3.33986e+01 5.57445e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47605e+04 -1.52227e+04 -1.25835e+05 3.10571e+04 -9.47780e+04 Temperature Pressure (bar) Constr. rmsd 2.97076e+02 1.39245e+01 1.97035e-04 DD step 1599999 load imb.: force 20.1% Step Time Lambda 1600000 32000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07796e+03 1.21123e+04 1.67478e+01 5.05760e+01 -9.17229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45445e+04 -1.51935e+04 -1.26203e+05 3.17481e+04 -9.44551e+04 Temperature Pressure (bar) Constr. rmsd 3.03686e+02 2.96261e+00 1.93052e-04 DD step 1600499 load imb.: force 20.0% Step Time Lambda 1600500 32010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17992e+03 1.23018e+04 2.77663e+01 5.33373e+01 -9.08902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48382e+04 -1.53099e+04 -1.25476e+05 3.13574e+04 -9.41181e+04 Temperature Pressure (bar) Constr. rmsd 2.99949e+02 5.11438e+01 1.98941e-04 DD step 1600999 load imb.: force 22.3% Step Time Lambda 1601000 32020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07860e+03 1.24446e+04 2.37397e+01 6.58771e+01 -9.15494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49229e+04 -1.52851e+04 -1.26145e+05 3.14554e+04 -9.46892e+04 Temperature Pressure (bar) Constr. rmsd 3.00886e+02 -3.31814e+01 2.02032e-04 DD step 1601499 load imb.: force 22.3% Step Time Lambda 1601500 32030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07805e+03 1.22491e+04 2.48618e+01 7.13526e+01 -9.06264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49499e+04 -1.53807e+04 -1.25534e+05 3.10439e+04 -9.44896e+04 Temperature Pressure (bar) Constr. rmsd 2.96950e+02 -1.52450e+01 1.99170e-04 DD step 1601999 load imb.: force 26.3% Step Time Lambda 1602000 32040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99365e+03 1.21832e+04 1.77061e+01 4.09295e+01 -9.09555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49768e+04 -1.52661e+04 -1.25963e+05 3.17685e+04 -9.41944e+04 Temperature Pressure (bar) Constr. rmsd 3.03881e+02 2.81505e+01 2.14353e-04 DD step 1602499 load imb.: force 20.1% Step Time Lambda 1602500 32050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21433e+03 1.22906e+04 1.79635e+01 5.29446e+01 -9.14526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47521e+04 -1.53466e+04 -1.25976e+05 3.12222e+04 -9.47534e+04 Temperature Pressure (bar) Constr. rmsd 2.98655e+02 3.62632e+01 1.97562e-04 DD step 1602999 load imb.: force 21.5% Step Time Lambda 1603000 32060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87462e+03 1.20839e+04 2.28545e+01 6.14611e+01 -9.06987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47096e+04 -1.51244e+04 -1.25490e+05 3.16493e+04 -9.38406e+04 Temperature Pressure (bar) Constr. rmsd 3.02741e+02 -4.08477e+01 1.83104e-04 DD step 1603499 load imb.: force 25.0% Step Time Lambda 1603500 32070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14803e+03 1.25142e+04 2.47767e+01 9.16291e+01 -9.09780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48646e+04 -1.53023e+04 -1.25366e+05 3.15537e+04 -9.38126e+04 Temperature Pressure (bar) Constr. rmsd 3.01827e+02 -4.38764e+01 1.96546e-04 DD step 1603999 load imb.: force 30.9% Step Time Lambda 1604000 32080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94006e+03 1.21815e+04 3.47860e+01 6.90584e+01 -9.11394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42146e+04 -1.50182e+04 -1.25147e+05 3.10158e+04 -9.41309e+04 Temperature Pressure (bar) Constr. rmsd 2.96681e+02 -5.67108e+01 1.91320e-04 DD step 1604499 load imb.: force 24.5% Step Time Lambda 1604500 32090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30424e+03 1.21578e+04 2.05633e+01 6.39893e+01 -9.15102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41575e+04 -1.52378e+04 -1.25359e+05 3.14057e+04 -9.39532e+04 Temperature Pressure (bar) Constr. rmsd 3.00411e+02 5.43008e-01 1.95281e-04 DD step 1604999 load imb.: force 23.3% Step Time Lambda 1605000 32100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28559e+03 1.21466e+04 2.24819e+01 8.44651e+01 -9.13275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46994e+04 -1.53256e+04 -1.25813e+05 3.16542e+04 -9.41592e+04 Temperature Pressure (bar) Constr. rmsd 3.02787e+02 1.33563e+02 2.01289e-04 DD step 1605499 load imb.: force 23.8% Step Time Lambda 1605500 32110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90136e+03 1.21265e+04 2.15865e+01 6.14530e+01 -9.15193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44390e+04 -1.50797e+04 -1.25927e+05 3.21527e+04 -9.37744e+04 Temperature Pressure (bar) Constr. rmsd 3.07556e+02 -1.00664e+01 2.05070e-04 DD step 1605999 load imb.: force 22.8% Step Time Lambda 1606000 32120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21764e+03 1.24472e+04 3.26980e+01 8.97282e+01 -9.16791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48320e+04 -1.53096e+04 -1.26033e+05 3.15753e+04 -9.44582e+04 Temperature Pressure (bar) Constr. rmsd 3.02033e+02 -1.80876e+01 1.99531e-04 DD step 1606499 load imb.: force 20.4% Step Time Lambda 1606500 32130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06533e+03 1.21491e+04 1.84758e+01 7.59019e+01 -9.12195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45884e+04 -1.51297e+04 -1.25629e+05 3.17448e+04 -9.38839e+04 Temperature Pressure (bar) Constr. rmsd 3.03654e+02 -1.65264e+01 2.01257e-04 DD step 1606999 load imb.: force 22.8% Step Time Lambda 1607000 32140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09492e+03 1.21861e+04 4.92890e+01 5.69996e+01 -9.15102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51489e+04 -1.51589e+04 -1.26431e+05 3.07586e+04 -9.56720e+04 Temperature Pressure (bar) Constr. rmsd 2.94221e+02 7.97167e+01 1.99508e-04 DD step 1607499 load imb.: force 19.8% Step Time Lambda 1607500 32150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42856e+03 1.24059e+04 2.89921e+01 6.13066e+01 -9.15412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52283e+04 -1.53767e+04 -1.26222e+05 3.14942e+04 -9.47273e+04 Temperature Pressure (bar) Constr. rmsd 3.01258e+02 3.28625e-01 2.00197e-04 DD step 1607999 load imb.: force 23.1% Step Time Lambda 1608000 32160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14159e+03 1.22185e+04 2.10413e+01 4.34584e+01 -9.12331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47266e+04 -1.52622e+04 -1.25797e+05 3.19572e+04 -9.38401e+04 Temperature Pressure (bar) Constr. rmsd 3.05687e+02 -6.35153e+01 1.90141e-04 DD step 1608499 load imb.: force 19.3% Step Time Lambda 1608500 32170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18033e+03 1.21965e+04 2.40327e+01 4.80252e+01 -9.11982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43138e+04 -1.51507e+04 -1.25214e+05 3.10662e+04 -9.41476e+04 Temperature Pressure (bar) Constr. rmsd 2.97164e+02 -1.96562e+00 1.94133e-04 DD step 1608999 load imb.: force 18.9% Step Time Lambda 1609000 32180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13268e+03 1.22733e+04 2.55093e+01 6.52765e+01 -9.11765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46986e+04 -1.53319e+04 -1.25710e+05 3.06007e+04 -9.51095e+04 Temperature Pressure (bar) Constr. rmsd 2.92710e+02 6.48530e+01 1.86678e-04 DD step 1609499 load imb.: force 20.2% Step Time Lambda 1609500 32190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24480e+03 1.22954e+04 1.64015e+01 6.08791e+01 -9.15926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48577e+04 -1.52972e+04 -1.26130e+05 3.14716e+04 -9.46584e+04 Temperature Pressure (bar) Constr. rmsd 3.01042e+02 -9.17097e+01 1.91404e-04 DD step 1609999 load imb.: force 23.8% Step Time Lambda 1610000 32200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14137e+03 1.25086e+04 2.65761e+01 5.18345e+01 -9.13350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52558e+04 -1.54510e+04 -1.26313e+05 3.16028e+04 -9.47106e+04 Temperature Pressure (bar) Constr. rmsd 3.02296e+02 1.09281e+01 1.97697e-04 DD step 1610499 load imb.: force 19.0% Step Time Lambda 1610500 32210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14674e+03 1.20951e+04 2.79105e+01 7.09789e+01 -9.17093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44250e+04 -1.51432e+04 -1.25937e+05 3.11147e+04 -9.48220e+04 Temperature Pressure (bar) Constr. rmsd 2.97628e+02 -2.60140e+01 1.89354e-04 DD step 1610999 load imb.: force 20.6% Step Time Lambda 1611000 32220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91193e+03 1.22436e+04 2.85893e+01 5.75403e+01 -9.12996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51680e+04 -1.52916e+04 -1.26518e+05 3.13647e+04 -9.51529e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 -8.93565e+00 1.93877e-04 DD step 1611499 load imb.: force 21.8% Step Time Lambda 1611500 32230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05434e+03 1.21279e+04 3.26344e+01 6.38221e+01 -9.07791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45650e+04 -1.53093e+04 -1.25375e+05 3.12873e+04 -9.40875e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 -2.93859e+01 1.86888e-04 DD step 1611999 load imb.: force 24.1% Step Time Lambda 1612000 32240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13080e+03 1.21386e+04 3.66691e+01 6.01896e+01 -9.06380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45275e+04 -1.51781e+04 -1.24977e+05 3.14427e+04 -9.35346e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 -1.95020e+01 2.00918e-04 DD step 1612499 load imb.: force 18.3% Step Time Lambda 1612500 32250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15083e+03 1.23084e+04 4.36531e+01 7.61848e+01 -9.07112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47141e+04 -1.52126e+04 -1.25059e+05 3.15659e+04 -9.34929e+04 Temperature Pressure (bar) Constr. rmsd 3.01943e+02 -4.48007e+00 2.01490e-04 DD step 1612999 load imb.: force 21.6% Step Time Lambda 1613000 32260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97562e+03 1.23623e+04 3.01942e+01 7.55179e+01 -9.09319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46701e+04 -1.52236e+04 -1.25382e+05 3.13473e+04 -9.40348e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 -1.56613e+01 1.87112e-04 DD step 1613499 load imb.: force 20.1% Step Time Lambda 1613500 32270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86101e+03 1.22241e+04 2.77815e+01 7.72363e+01 -9.12322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43666e+04 -1.52235e+04 -1.25632e+05 3.13681e+04 -9.42641e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 5.36346e+00 1.92448e-04 DD step 1613999 load imb.: force 30.0% Step Time Lambda 1614000 32280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99655e+03 1.24063e+04 2.27988e+01 6.28363e+01 -9.12467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44769e+04 -1.52616e+04 -1.25497e+05 3.13592e+04 -9.41373e+04 Temperature Pressure (bar) Constr. rmsd 2.99966e+02 -2.54017e+00 1.96456e-04 DD step 1614499 load imb.: force 21.3% Step Time Lambda 1614500 32290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02686e+03 1.23938e+04 2.31097e+01 5.80573e+01 -9.17917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50569e+04 -1.53101e+04 -1.26657e+05 3.16600e+04 -9.49969e+04 Temperature Pressure (bar) Constr. rmsd 3.02843e+02 1.02730e+02 2.03448e-04 DD step 1614999 load imb.: force 17.3% Step Time Lambda 1615000 32300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02848e+03 1.22397e+04 3.17728e+01 5.92166e+01 -9.08601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51081e+04 -1.52461e+04 -1.25855e+05 3.09867e+04 -9.48684e+04 Temperature Pressure (bar) Constr. rmsd 2.96403e+02 1.64551e+00 2.01537e-04 DD step 1615499 load imb.: force 23.5% Step Time Lambda 1615500 32310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02747e+03 1.22048e+04 2.55968e+01 7.32418e+01 -9.12021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47155e+04 -1.53367e+04 -1.25923e+05 3.13225e+04 -9.46007e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 8.64396e-01 1.90675e-04 DD step 1615999 load imb.: force 22.6% Step Time Lambda 1616000 32320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21547e+03 1.24238e+04 2.78303e+01 5.78611e+01 -9.11954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57778e+04 -1.54402e+04 -1.26688e+05 3.08893e+04 -9.57990e+04 Temperature Pressure (bar) Constr. rmsd 2.95471e+02 6.01177e+01 1.90968e-04 DD step 1616499 load imb.: force 19.1% Step Time Lambda 1616500 32330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04441e+03 1.21612e+04 2.28310e+01 5.63856e+01 -9.07669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53825e+04 -1.52137e+04 -1.26078e+05 3.12366e+04 -9.48415e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 3.29679e+01 1.90109e-04 DD step 1616999 load imb.: force 21.1% Step Time Lambda 1617000 32340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17859e+03 1.22399e+04 1.82528e+01 6.32049e+01 -9.14043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48811e+04 -1.53440e+04 -1.26129e+05 3.15842e+04 -9.45452e+04 Temperature Pressure (bar) Constr. rmsd 3.02118e+02 -5.80431e+00 1.92749e-04 DD step 1617499 load imb.: force 25.2% Step Time Lambda 1617500 32350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21620e+03 1.23500e+04 3.57337e+01 6.25107e+01 -9.10966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49469e+04 -1.53744e+04 -1.25754e+05 3.11466e+04 -9.46069e+04 Temperature Pressure (bar) Constr. rmsd 2.97933e+02 -4.02954e+01 1.90395e-04 DD step 1617999 load imb.: force 21.2% Step Time Lambda 1618000 32360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11730e+03 1.23300e+04 1.91285e+01 5.03420e+01 -9.11974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45945e+04 -1.52227e+04 -1.25498e+05 3.16810e+04 -9.38168e+04 Temperature Pressure (bar) Constr. rmsd 3.03044e+02 -2.19891e+00 1.86666e-04 DD step 1618499 load imb.: force 23.2% Step Time Lambda 1618500 32370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98955e+03 1.21515e+04 3.09938e+01 4.58416e+01 -9.13883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45205e+04 -1.51977e+04 -1.25889e+05 3.12268e+04 -9.46618e+04 Temperature Pressure (bar) Constr. rmsd 2.98699e+02 1.84741e+01 1.85027e-04 DD step 1618999 load imb.: force 23.3% Step Time Lambda 1619000 32380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04224e+03 1.24169e+04 1.50208e+01 8.28010e+01 -9.11722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47801e+04 -1.53404e+04 -1.25736e+05 3.10023e+04 -9.47334e+04 Temperature Pressure (bar) Constr. rmsd 2.96552e+02 6.20435e+01 1.94362e-04 DD step 1619499 load imb.: force 20.6% Step Time Lambda 1619500 32390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24363e+03 1.22832e+04 4.53800e+01 4.28343e+01 -9.13220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48839e+04 -1.52682e+04 -1.25859e+05 3.12430e+04 -9.46160e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 5.52395e+01 2.01759e-04 DD step 1619999 load imb.: force 18.8% Step Time Lambda 1620000 32400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03585e+03 1.21048e+04 2.16400e+01 5.91395e+01 -9.10829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45887e+04 -1.50552e+04 -1.25505e+05 3.10385e+04 -9.44669e+04 Temperature Pressure (bar) Constr. rmsd 2.96898e+02 -5.77342e+01 1.94929e-04 DD step 1620499 load imb.: force 22.0% Step Time Lambda 1620500 32410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25421e+03 1.22096e+04 2.04790e+01 5.73916e+01 -9.12984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42907e+04 -1.51806e+04 -1.25228e+05 3.10598e+04 -9.41682e+04 Temperature Pressure (bar) Constr. rmsd 2.97102e+02 1.72118e+01 2.02875e-04 DD step 1620999 load imb.: force 22.9% Step Time Lambda 1621000 32420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25953e+03 1.20915e+04 3.53754e+01 6.25154e+01 -9.12878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43717e+04 -1.52693e+04 -1.25480e+05 3.10859e+04 -9.43940e+04 Temperature Pressure (bar) Constr. rmsd 2.97352e+02 7.87170e+01 1.88156e-04 DD step 1621499 load imb.: force 17.1% Step Time Lambda 1621500 32430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08360e+03 1.20832e+04 3.91425e+01 5.95451e+01 -9.08521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49766e+04 -1.52324e+04 -1.25796e+05 3.15479e+04 -9.42478e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 6.32491e+01 1.99859e-04 DD step 1621999 load imb.: force 22.9% Step Time Lambda 1622000 32440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92787e+03 1.19892e+04 3.44300e+01 6.18010e+01 -9.11653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43205e+04 -1.50779e+04 -1.25550e+05 3.18676e+04 -9.36828e+04 Temperature Pressure (bar) Constr. rmsd 3.04829e+02 -1.01589e+01 1.91306e-04 DD step 1622499 load imb.: force 19.4% Step Time Lambda 1622500 32450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88439e+03 1.23342e+04 4.04141e+01 8.30187e+01 -9.11635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45080e+04 -1.51792e+04 -1.25509e+05 3.16663e+04 -9.38424e+04 Temperature Pressure (bar) Constr. rmsd 3.02903e+02 -3.63254e+01 2.07257e-04 DD step 1622999 load imb.: force 18.8% Step Time Lambda 1623000 32460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01913e+03 1.21646e+04 3.51266e+01 4.43208e+01 -9.16396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47323e+04 -1.51607e+04 -1.26269e+05 3.14325e+04 -9.48369e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 1.83438e+01 1.88182e-04 DD step 1623499 load imb.: force 23.4% Step Time Lambda 1623500 32470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18960e+03 1.23290e+04 2.60201e+01 6.33504e+01 -9.06677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52813e+04 -1.53669e+04 -1.25708e+05 3.14083e+04 -9.42996e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 6.09477e+01 1.89730e-04 DD step 1623999 load imb.: force 21.4% Step Time Lambda 1624000 32480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21385e+03 1.20753e+04 3.88042e+01 7.22168e+01 -9.11567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.52417e+04 -1.25730e+05 3.14297e+04 -9.43003e+04 Temperature Pressure (bar) Constr. rmsd 3.00641e+02 -3.73883e+01 1.99531e-04 DD step 1624499 load imb.: force 22.4% Step Time Lambda 1624500 32490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15882e+03 1.24152e+04 3.29439e+01 6.68126e+01 -9.11249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48282e+04 -1.53831e+04 -1.25662e+05 3.15355e+04 -9.41269e+04 Temperature Pressure (bar) Constr. rmsd 3.01652e+02 4.59467e+01 2.07121e-04 DD step 1624999 load imb.: force 21.6% Step Time Lambda 1625000 32500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98749e+03 1.22738e+04 2.93142e+01 3.84110e+01 -9.11081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47158e+04 -1.52803e+04 -1.25775e+05 3.12402e+04 -9.45349e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 -5.74606e+01 1.81297e-04 DD step 1625499 load imb.: force 24.8% Step Time Lambda 1625500 32510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98527e+03 1.24767e+04 2.39616e+01 7.70353e+01 -9.13552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42219e+04 -1.53571e+04 -1.25371e+05 3.11952e+04 -9.41759e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 -1.05814e+02 2.02272e-04 DD step 1625999 load imb.: force 17.1% Step Time Lambda 1626000 32520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04172e+03 1.22829e+04 2.45947e+01 2.38614e+01 -9.15404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45767e+04 -1.52333e+04 -1.25977e+05 3.16313e+04 -9.43459e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 -1.13958e+01 2.00940e-04 DD step 1626499 load imb.: force 19.8% Step Time Lambda 1626500 32530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04401e+03 1.22810e+04 1.96740e+01 6.62546e+01 -9.14066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46579e+04 -1.51899e+04 -1.25843e+05 3.14407e+04 -9.44027e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 3.08656e+01 1.98764e-04 DD step 1626999 load imb.: force 21.8% Step Time Lambda 1627000 32540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24434e+03 1.21570e+04 2.49518e+01 5.77942e+01 -9.14107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50117e+04 -1.53235e+04 -1.26262e+05 3.13637e+04 -9.48981e+04 Temperature Pressure (bar) Constr. rmsd 3.00010e+02 4.60855e+01 1.89496e-04 DD step 1627499 load imb.: force 17.0% Step Time Lambda 1627500 32550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23762e+03 1.22761e+04 2.92242e+01 6.49937e+01 -9.16912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44340e+04 -1.52660e+04 -1.25783e+05 3.15957e+04 -9.41876e+04 Temperature Pressure (bar) Constr. rmsd 3.02229e+02 2.23214e+01 2.04113e-04 DD step 1627999 load imb.: force 22.2% Step Time Lambda 1628000 32560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06250e+03 1.22398e+04 2.80137e+01 5.27338e+01 -9.17205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47132e+04 -1.53081e+04 -1.26359e+05 3.13822e+04 -9.49766e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 -1.94899e+01 1.97036e-04 DD step 1628499 load imb.: force 15.6% Step Time Lambda 1628500 32570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94949e+03 1.22256e+04 3.44702e+01 4.33850e+01 -9.12876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41930e+04 -1.51386e+04 -1.25366e+05 3.09195e+04 -9.44467e+04 Temperature Pressure (bar) Constr. rmsd 2.95760e+02 -9.90401e+01 1.94542e-04 DD step 1628999 load imb.: force 22.9% Step Time Lambda 1629000 32580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14831e+03 1.22666e+04 2.83426e+01 4.46058e+01 -9.16682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50803e+04 -1.52115e+04 -1.26472e+05 3.15519e+04 -9.49203e+04 Temperature Pressure (bar) Constr. rmsd 3.01809e+02 8.24849e+01 2.01546e-04 DD step 1629499 load imb.: force 21.4% Step Time Lambda 1629500 32590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04399e+03 1.21759e+04 2.96595e+01 6.68856e+01 -9.17955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49497e+04 -1.53342e+04 -1.26763e+05 3.13343e+04 -9.54287e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 -7.24498e+01 1.91275e-04 DD step 1629999 load imb.: force 28.0% Step Time Lambda 1630000 32600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98205e+03 1.23761e+04 3.35525e+01 7.43180e+01 -9.08694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54131e+04 -1.53142e+04 -1.26131e+05 3.16941e+04 -9.44366e+04 Temperature Pressure (bar) Constr. rmsd 3.03170e+02 3.26136e+01 1.89760e-04 DD step 1630499 load imb.: force 24.9% Step Time Lambda 1630500 32610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12718e+03 1.22456e+04 2.97010e+01 5.60210e+01 -9.05777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50375e+04 -1.53644e+04 -1.25521e+05 3.15781e+04 -9.39430e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 -3.90460e+00 1.91252e-04 DD step 1630999 load imb.: force 19.7% Step Time Lambda 1631000 32620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18625e+03 1.23223e+04 3.51362e+01 6.80634e+01 -9.14323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47476e+04 -1.53002e+04 -1.25868e+05 3.12148e+04 -9.46536e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 1.83398e+01 1.99343e-04 DD step 1631499 load imb.: force 20.8% Step Time Lambda 1631500 32630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95708e+03 1.21988e+04 2.84469e+01 5.82045e+01 -9.18390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44615e+04 -1.51387e+04 -1.26197e+05 3.10979e+04 -9.50987e+04 Temperature Pressure (bar) Constr. rmsd 2.97467e+02 -2.81990e+01 1.90920e-04 DD step 1631999 load imb.: force 23.3% Step Time Lambda 1632000 32640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29017e+03 1.24031e+04 3.56903e+01 6.67005e+01 -9.14126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53161e+04 -1.54429e+04 -1.26376e+05 3.13825e+04 -9.49934e+04 Temperature Pressure (bar) Constr. rmsd 3.00189e+02 2.57201e+01 1.96919e-04 DD step 1632499 load imb.: force 24.2% Step Time Lambda 1632500 32650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10871e+03 1.22769e+04 3.81139e+01 5.35505e+01 -9.12321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49396e+04 -1.53901e+04 -1.26085e+05 3.10390e+04 -9.50456e+04 Temperature Pressure (bar) Constr. rmsd 2.96903e+02 2.63700e+01 1.96163e-04 DD step 1632999 load imb.: force 18.5% Step Time Lambda 1633000 32660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18030e+03 1.21231e+04 2.81163e+01 6.65179e+01 -9.18923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46148e+04 -1.53445e+04 -1.26454e+05 3.12240e+04 -9.52295e+04 Temperature Pressure (bar) Constr. rmsd 2.98673e+02 -3.39254e+01 2.00533e-04 DD step 1633499 load imb.: force 19.7% Step Time Lambda 1633500 32670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98482e+03 1.20664e+04 2.35428e+01 7.60865e+01 -9.13091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45518e+04 -1.52812e+04 -1.25991e+05 3.07796e+04 -9.52116e+04 Temperature Pressure (bar) Constr. rmsd 2.94421e+02 -5.57805e+01 1.91782e-04 DD step 1633999 load imb.: force 20.7% Step Time Lambda 1634000 32680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27907e+03 1.19275e+04 3.84362e+01 4.56465e+01 -9.19197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42815e+04 -1.50835e+04 -1.25994e+05 3.16347e+04 -9.43593e+04 Temperature Pressure (bar) Constr. rmsd 3.02602e+02 -1.42056e+00 2.01298e-04 DD step 1634499 load imb.: force 28.2% Step Time Lambda 1634500 32690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04527e+03 1.22400e+04 2.87301e+01 6.55591e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50115e+04 -1.51936e+04 -1.25902e+05 3.16166e+04 -9.42853e+04 Temperature Pressure (bar) Constr. rmsd 3.02428e+02 -8.53515e+00 2.02744e-04 DD step 1634999 load imb.: force 21.3% Step Time Lambda 1635000 32700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01570e+03 1.21019e+04 2.67776e+01 5.30335e+01 -9.05467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44899e+04 -1.50341e+04 -1.24873e+05 3.13806e+04 -9.34928e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 1.38362e+01 1.94593e-04 DD step 1635499 load imb.: force 21.0% Step Time Lambda 1635500 32710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89562e+03 1.23688e+04 2.94080e+01 3.82995e+01 -9.08769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52242e+04 -1.52667e+04 -1.26036e+05 3.16195e+04 -9.44162e+04 Temperature Pressure (bar) Constr. rmsd 3.02456e+02 7.47824e+01 1.99985e-04 DD step 1635999 load imb.: force 22.7% Step Time Lambda 1636000 32720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95298e+03 1.22223e+04 2.68047e+01 4.11213e+01 -9.14214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47107e+04 -1.51866e+04 -1.26075e+05 3.13864e+04 -9.46890e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 4.13084e+01 1.98157e-04 DD step 1636499 load imb.: force 21.8% Step Time Lambda 1636500 32730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14740e+03 1.21411e+04 2.64502e+01 6.33174e+01 -9.13820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46738e+04 -1.53686e+04 -1.26046e+05 3.11704e+04 -9.48758e+04 Temperature Pressure (bar) Constr. rmsd 2.98160e+02 -3.14532e+01 1.96774e-04 DD step 1636999 load imb.: force 25.1% Step Time Lambda 1637000 32740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05102e+03 1.23017e+04 2.55232e+01 5.33928e+01 -9.10052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51447e+04 -1.52362e+04 -1.25954e+05 3.17125e+04 -9.42419e+04 Temperature Pressure (bar) Constr. rmsd 3.03346e+02 -7.98166e+01 1.93956e-04 DD step 1637499 load imb.: force 26.9% Step Time Lambda 1637500 32750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08920e+03 1.21072e+04 2.16340e+01 6.49502e+01 -9.14083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46775e+04 -1.52294e+04 -1.26032e+05 3.13744e+04 -9.46579e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 6.25970e+01 1.87742e-04 DD step 1637999 load imb.: force 18.3% Step Time Lambda 1638000 32760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90197e+03 1.24206e+04 1.68881e+01 7.20611e+01 -9.08847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48842e+04 -1.52668e+04 -1.25624e+05 3.16533e+04 -9.39709e+04 Temperature Pressure (bar) Constr. rmsd 3.02780e+02 4.05237e+01 1.94902e-04 DD step 1638499 load imb.: force 22.3% Step Time Lambda 1638500 32770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22937e+03 1.19511e+04 2.06409e+01 5.50171e+01 -9.17782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46886e+04 -1.50058e+04 -1.26217e+05 3.16128e+04 -9.46038e+04 Temperature Pressure (bar) Constr. rmsd 3.02391e+02 1.76996e+01 1.97371e-04 DD step 1638999 load imb.: force 20.6% Step Time Lambda 1639000 32780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15621e+03 1.21022e+04 1.93074e+01 4.42236e+01 -9.06395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48939e+04 -1.53041e+04 -1.25515e+05 3.10201e+04 -9.44953e+04 Temperature Pressure (bar) Constr. rmsd 2.96723e+02 -1.04328e+02 1.92776e-04 DD step 1639499 load imb.: force 18.5% Step Time Lambda 1639500 32790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15613e+03 1.21887e+04 2.91371e+01 5.47161e+01 -9.17591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42937e+04 -1.52808e+04 -1.25905e+05 3.13836e+04 -9.45213e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 3.61839e+01 2.00192e-04 DD step 1639999 load imb.: force 20.7% Step Time Lambda 1640000 32800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95582e+03 1.21515e+04 2.43050e+01 8.19613e+01 -9.11213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47108e+04 -1.51672e+04 -1.25786e+05 3.20447e+04 -9.37411e+04 Temperature Pressure (bar) Constr. rmsd 3.06523e+02 3.17747e+01 2.05532e-04 DD step 1640499 load imb.: force 17.1% Step Time Lambda 1640500 32810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85097e+03 1.22251e+04 2.60621e+01 7.78178e+01 -9.08759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47251e+04 -1.51580e+04 -1.25579e+05 3.16467e+04 -9.39324e+04 Temperature Pressure (bar) Constr. rmsd 3.02716e+02 -1.78531e+00 1.99962e-04 DD step 1640999 load imb.: force 17.2% Step Time Lambda 1641000 32820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19980e+03 1.23619e+04 4.06348e+01 6.75245e+01 -9.09613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49787e+04 -1.53132e+04 -1.25583e+05 3.12921e+04 -9.42913e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 7.49576e+01 1.96916e-04 DD step 1641499 load imb.: force 19.3% Step Time Lambda 1641500 32830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22013e+03 1.23403e+04 2.43657e+01 5.70582e+01 -9.14592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52204e+04 -1.53881e+04 -1.26426e+05 3.15680e+04 -9.48579e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 -1.84688e+01 1.89069e-04 DD step 1641999 load imb.: force 21.6% Step Time Lambda 1642000 32840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99429e+03 1.22308e+04 3.22016e+01 6.08134e+01 -9.10181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51959e+04 -1.51758e+04 -1.26072e+05 3.16199e+04 -9.44518e+04 Temperature Pressure (bar) Constr. rmsd 3.02460e+02 -4.42758e+01 2.09364e-04 DD step 1642499 load imb.: force 17.0% Step Time Lambda 1642500 32850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18718e+03 1.23786e+04 3.79169e+01 7.09874e+01 -9.13841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52578e+04 -1.55169e+04 -1.26484e+05 3.13536e+04 -9.51305e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 -9.63178e+01 1.96984e-04 DD step 1642999 load imb.: force 21.5% Step Time Lambda 1643000 32860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12897e+03 1.23023e+04 2.57270e+01 7.26255e+01 -9.16220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41517e+04 -1.53062e+04 -1.25550e+05 3.14367e+04 -9.41136e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 -5.54238e+01 2.04532e-04 DD step 1643499 load imb.: force 19.2% Step Time Lambda 1643500 32870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99836e+03 1.20892e+04 3.45550e+01 8.61962e+01 -9.08296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48342e+04 -1.51423e+04 -1.25598e+05 3.11162e+04 -9.44815e+04 Temperature Pressure (bar) Constr. rmsd 2.97642e+02 4.57069e+01 1.84152e-04 DD step 1643999 load imb.: force 22.3% Step Time Lambda 1644000 32880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41442e+03 1.21835e+04 2.42539e+01 5.95930e+01 -9.13918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59054e+04 -1.53916e+04 -1.27007e+05 3.13144e+04 -9.56926e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 6.30324e+01 1.91699e-04 DD step 1644499 load imb.: force 19.6% Step Time Lambda 1644500 32890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91280e+03 1.22371e+04 3.14672e+01 5.73393e+01 -9.12150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45401e+04 -1.52466e+04 -1.25763e+05 3.15911e+04 -9.41719e+04 Temperature Pressure (bar) Constr. rmsd 3.02184e+02 -6.77910e+01 1.99461e-04 DD step 1644999 load imb.: force 19.0% Step Time Lambda 1645000 32900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14325e+03 1.22410e+04 2.87105e+01 8.07416e+01 -9.17078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42760e+04 -1.51951e+04 -1.25685e+05 3.12687e+04 -9.44165e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 -3.46276e+00 2.03467e-04 DD step 1645499 load imb.: force 21.9% Step Time Lambda 1645500 32910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00416e+03 1.21402e+04 1.82376e+01 7.11396e+01 -9.12120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46211e+04 -1.51115e+04 -1.25711e+05 3.17681e+04 -9.39427e+04 Temperature Pressure (bar) Constr. rmsd 3.03878e+02 1.18388e+01 2.00554e-04 DD step 1645999 load imb.: force 17.9% Step Time Lambda 1646000 32920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01693e+03 1.24938e+04 2.83957e+01 4.84896e+01 -9.14161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54986e+04 -1.53874e+04 -1.26715e+05 3.14095e+04 -9.53051e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 -1.58684e+01 1.89475e-04 DD step 1646499 load imb.: force 19.4% Step Time Lambda 1646500 32930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91263e+03 1.22918e+04 3.39594e+01 5.39051e+01 -9.11807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45605e+04 -1.52330e+04 -1.25682e+05 3.15358e+04 -9.41461e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 1.21441e+01 1.98168e-04 DD step 1646999 load imb.: force 21.9% Step Time Lambda 1647000 32940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18653e+03 1.21191e+04 1.99227e+01 7.23143e+01 -9.09781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48305e+04 -1.52265e+04 -1.25637e+05 3.16858e+04 -9.39514e+04 Temperature Pressure (bar) Constr. rmsd 3.03091e+02 -5.16882e+01 1.94801e-04 DD step 1647499 load imb.: force 20.5% Step Time Lambda 1647500 32950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06930e+03 1.22395e+04 3.01209e+01 7.92084e+01 -9.19415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44133e+04 -1.52133e+04 -1.26150e+05 3.10798e+04 -9.50702e+04 Temperature Pressure (bar) Constr. rmsd 2.97294e+02 -1.23926e+01 1.95527e-04 DD step 1647999 load imb.: force 22.3% Step Time Lambda 1648000 32960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06152e+03 1.20867e+04 3.64811e+01 7.27267e+01 -9.08074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49772e+04 -1.50956e+04 -1.25623e+05 3.14148e+04 -9.42080e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 6.54434e+01 1.98169e-04 DD step 1648499 load imb.: force 20.6% Step Time Lambda 1648500 32970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93148e+03 1.21943e+04 3.98217e+01 7.11435e+01 -9.13745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41524e+04 -1.52646e+04 -1.25555e+05 3.19690e+04 -9.35856e+04 Temperature Pressure (bar) Constr. rmsd 3.05799e+02 -4.99962e+01 2.05047e-04 DD step 1648999 load imb.: force 20.5% Step Time Lambda 1649000 32980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90999e+03 1.22353e+04 2.28256e+01 5.98869e+01 -9.05205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47815e+04 -1.52336e+04 -1.25308e+05 3.15454e+04 -9.37622e+04 Temperature Pressure (bar) Constr. rmsd 3.01747e+02 4.13772e+01 2.00234e-04 DD step 1649499 load imb.: force 23.3% Step Time Lambda 1649500 32990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04346e+03 1.24300e+04 3.40559e+01 4.75638e+01 -9.11446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51093e+04 -1.54406e+04 -1.26139e+05 3.10059e+04 -9.51336e+04 Temperature Pressure (bar) Constr. rmsd 2.96586e+02 -7.59676e+00 1.87786e-04 DD step 1649999 load imb.: force 18.2% Step Time Lambda 1650000 33000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96032e+03 1.22042e+04 4.11061e+01 5.76538e+01 -9.17164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49107e+04 -1.53085e+04 -1.26672e+05 3.16668e+04 -9.50056e+04 Temperature Pressure (bar) Constr. rmsd 3.02908e+02 7.03355e+01 2.02601e-04 DD step 1650499 load imb.: force 21.2% Step Time Lambda 1650500 33010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16126e+03 1.22972e+04 3.71778e+01 7.35190e+01 -9.15891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49251e+04 -1.52988e+04 -1.26244e+05 3.18347e+04 -9.44092e+04 Temperature Pressure (bar) Constr. rmsd 3.04514e+02 -5.91903e+01 1.99345e-04 DD step 1650999 load imb.: force 18.0% Step Time Lambda 1651000 33020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06335e+03 1.20346e+04 3.35117e+01 7.32067e+01 -9.18782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42782e+04 -1.51591e+04 -1.26111e+05 3.16035e+04 -9.45073e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 5.62324e+01 1.98006e-04 DD step 1651499 load imb.: force 19.2% Step Time Lambda 1651500 33030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10738e+03 1.22659e+04 2.57162e+01 5.42073e+01 -9.11946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53389e+04 -1.53943e+04 -1.26475e+05 3.13715e+04 -9.51031e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 -4.33114e+01 2.00024e-04 DD step 1651999 load imb.: force 17.8% Step Time Lambda 1652000 33040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08530e+03 1.23294e+04 3.42426e+01 5.74856e+01 -9.13152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45938e+04 -1.52708e+04 -1.25673e+05 3.08852e+04 -9.47882e+04 Temperature Pressure (bar) Constr. rmsd 2.95432e+02 -1.02654e+02 1.88687e-04 DD step 1652499 load imb.: force 21.0% Step Time Lambda 1652500 33050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02261e+03 1.24542e+04 4.02005e+01 7.02254e+01 -9.09469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56714e+04 -1.53400e+04 -1.26371e+05 3.14667e+04 -9.49043e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 5.17280e+01 1.86553e-04 DD step 1652999 load imb.: force 24.4% Step Time Lambda 1653000 33060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11870e+03 1.22775e+04 3.76598e+01 6.76754e+01 -9.14334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51564e+04 -1.53983e+04 -1.26487e+05 3.14953e+04 -9.49913e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 -1.28481e+01 1.90939e-04 DD step 1653499 load imb.: force 18.6% Step Time Lambda 1653500 33070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12477e+03 1.21958e+04 3.29472e+01 5.75439e+01 -9.13911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48551e+04 -1.52629e+04 -1.26098e+05 3.12318e+04 -9.48662e+04 Temperature Pressure (bar) Constr. rmsd 2.98748e+02 -5.13219e-01 1.97989e-04 DD step 1653999 load imb.: force 16.5% Step Time Lambda 1654000 33080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12383e+03 1.21767e+04 4.78594e+01 6.00025e+01 -9.06873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50198e+04 -1.53111e+04 -1.25610e+05 3.14285e+04 -9.41812e+04 Temperature Pressure (bar) Constr. rmsd 3.00629e+02 9.33052e+01 1.90221e-04 DD step 1654499 load imb.: force 18.7% Step Time Lambda 1654500 33090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09457e+03 1.21790e+04 2.59218e+01 6.35383e+01 -9.13980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47889e+04 -1.54615e+04 -1.26285e+05 3.14624e+04 -9.48230e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 4.20406e+01 1.94564e-04 DD step 1654999 load imb.: force 22.2% Step Time Lambda 1655000 33100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97246e+03 1.21909e+04 4.08379e+01 6.63694e+01 -9.12401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47206e+04 -1.52116e+04 -1.25902e+05 3.09181e+04 -9.49837e+04 Temperature Pressure (bar) Constr. rmsd 2.95747e+02 -8.82329e+01 1.90197e-04 DD step 1655499 load imb.: force 19.3% Step Time Lambda 1655500 33110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00948e+03 1.21023e+04 2.88060e+01 6.21633e+01 -9.09307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48055e+04 -1.52326e+04 -1.25766e+05 3.13617e+04 -9.44044e+04 Temperature Pressure (bar) Constr. rmsd 2.99990e+02 -4.20682e+01 1.87995e-04 DD step 1655999 load imb.: force 21.7% Step Time Lambda 1656000 33120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15977e+03 1.22599e+04 2.61771e+01 5.21687e+01 -9.10591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45038e+04 -1.52452e+04 -1.25310e+05 3.15237e+04 -9.37864e+04 Temperature Pressure (bar) Constr. rmsd 3.01539e+02 1.07332e+01 1.91944e-04 DD step 1656499 load imb.: force 20.0% Step Time Lambda 1656500 33130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21778e+03 1.23228e+04 2.44512e+01 7.28599e+01 -9.07596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49789e+04 -1.52919e+04 -1.25393e+05 3.14705e+04 -9.39221e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 9.21271e+01 2.03030e-04 DD step 1656999 load imb.: force 18.2% Step Time Lambda 1657000 33140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11708e+03 1.23243e+04 4.30881e+01 7.41962e+01 -9.14515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49919e+04 -1.52589e+04 -1.26144e+05 3.11371e+04 -9.50065e+04 Temperature Pressure (bar) Constr. rmsd 2.97841e+02 -3.11039e+01 1.98182e-04 DD step 1657499 load imb.: force 27.8% Step Time Lambda 1657500 33150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04470e+03 1.22997e+04 4.68318e+01 5.06363e+01 -9.14831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45101e+04 -1.53091e+04 -1.25860e+05 3.14586e+04 -9.44019e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 -1.10328e+01 2.08865e-04 DD step 1657999 load imb.: force 19.5% Step Time Lambda 1658000 33160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99018e+03 1.20658e+04 2.71122e+01 5.82033e+01 -9.14959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38948e+04 -1.51738e+04 -1.25423e+05 3.13197e+04 -9.41034e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 -2.57975e+01 1.93477e-04 DD step 1658499 load imb.: force 18.5% Step Time Lambda 1658500 33170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21962e+03 1.22798e+04 4.61532e+01 4.91302e+01 -9.08834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48531e+04 -1.52469e+04 -1.25389e+05 3.13182e+04 -9.40705e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 4.64104e+00 1.95210e-04 DD step 1658999 load imb.: force 21.9% Step Time Lambda 1659000 33180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97298e+03 1.21910e+04 3.40853e+01 7.06245e+01 -9.06340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46997e+04 -1.50366e+04 -1.25102e+05 3.11117e+04 -9.39900e+04 Temperature Pressure (bar) Constr. rmsd 2.97598e+02 -4.67174e+01 1.93897e-04 DD step 1659499 load imb.: force 24.0% Step Time Lambda 1659500 33190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17627e+03 1.23456e+04 2.71638e+01 5.25647e+01 -9.08972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52796e+04 -1.53458e+04 -1.25921e+05 3.14331e+04 -9.44879e+04 Temperature Pressure (bar) Constr. rmsd 3.00672e+02 7.64549e+01 1.88512e-04 DD step 1659999 load imb.: force 22.8% Step Time Lambda 1660000 33200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08185e+03 1.22053e+04 4.57870e+01 7.44127e+01 -9.15945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41595e+04 -1.52478e+04 -1.25595e+05 3.14355e+04 -9.41591e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 -6.04190e+00 1.95783e-04 DD step 1660499 load imb.: force 21.6% Step Time Lambda 1660500 33210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01594e+03 1.22389e+04 3.10861e+01 7.20337e+01 -9.09545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47783e+04 -1.52663e+04 -1.25641e+05 3.16980e+04 -9.39432e+04 Temperature Pressure (bar) Constr. rmsd 3.03207e+02 8.67490e+00 2.03465e-04 DD step 1660999 load imb.: force 18.7% Step Time Lambda 1661000 33220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05889e+03 1.21782e+04 2.50341e+01 5.73085e+01 -9.13350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44426e+04 -1.52469e+04 -1.25705e+05 3.12533e+04 -9.44517e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 -2.34916e+01 2.05950e-04 DD step 1661499 load imb.: force 20.1% Step Time Lambda 1661500 33230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92869e+03 1.22515e+04 4.12099e+01 8.31504e+01 -9.14699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48092e+04 -1.52269e+04 -1.26202e+05 3.15237e+04 -9.46778e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 -2.70796e+01 1.88918e-04 DD step 1661999 load imb.: force 18.8% Step Time Lambda 1662000 33240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89525e+03 1.22583e+04 4.53112e+01 4.78438e+01 -9.08795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48765e+04 -1.52404e+04 -1.25750e+05 3.12251e+04 -9.45247e+04 Temperature Pressure (bar) Constr. rmsd 2.98683e+02 -6.67943e+01 1.98133e-04 DD step 1662499 load imb.: force 22.1% Step Time Lambda 1662500 33250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03780e+03 1.24124e+04 2.73113e+01 6.47849e+01 -9.08969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49659e+04 -1.52580e+04 -1.25579e+05 3.11925e+04 -9.43861e+04 Temperature Pressure (bar) Constr. rmsd 2.98371e+02 -4.46046e+01 1.94316e-04 DD step 1662999 load imb.: force 22.2% Step Time Lambda 1663000 33260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91503e+03 1.21370e+04 3.47582e+01 7.33932e+01 -9.12662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44639e+04 -1.51879e+04 -1.25758e+05 3.13606e+04 -9.43972e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 -4.31999e+01 2.11553e-04 DD step 1663499 load imb.: force 21.4% Step Time Lambda 1663500 33270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19490e+03 1.21980e+04 2.90126e+01 3.93236e+01 -9.16588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43959e+04 -1.53777e+04 -1.25971e+05 3.14985e+04 -9.44727e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 -6.46531e+01 1.98526e-04 DD step 1663999 load imb.: force 18.4% Step Time Lambda 1664000 33280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10455e+03 1.22507e+04 2.31655e+01 5.27485e+01 -9.09730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51845e+04 -1.53619e+04 -1.26088e+05 3.16014e+04 -9.44869e+04 Temperature Pressure (bar) Constr. rmsd 3.02283e+02 3.75216e+00 1.98579e-04 DD step 1664499 load imb.: force 26.9% Step Time Lambda 1664500 33290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93710e+03 1.24709e+04 2.86199e+01 5.09345e+01 -9.13686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49671e+04 -1.53416e+04 -1.26190e+05 3.16518e+04 -9.45380e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 3.11216e+01 2.01993e-04 DD step 1664999 load imb.: force 18.2% Step Time Lambda 1665000 33300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06762e+03 1.21597e+04 2.97727e+01 5.84055e+01 -9.09758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49870e+04 -1.52172e+04 -1.25864e+05 3.15226e+04 -9.43419e+04 Temperature Pressure (bar) Constr. rmsd 3.01529e+02 -4.16223e+01 2.01892e-04 DD step 1665499 load imb.: force 20.3% Step Time Lambda 1665500 33310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03718e+03 1.20260e+04 2.97477e+01 4.87551e+01 -9.12238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38515e+04 -1.50754e+04 -1.25009e+05 3.09086e+04 -9.41005e+04 Temperature Pressure (bar) Constr. rmsd 2.95656e+02 -1.67428e+02 1.88611e-04 DD step 1665999 load imb.: force 19.1% Step Time Lambda 1666000 33320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01374e+03 1.20686e+04 2.90560e+01 6.32641e+01 -9.17298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44272e+04 -1.52674e+04 -1.26250e+05 3.09782e+04 -9.52716e+04 Temperature Pressure (bar) Constr. rmsd 2.96321e+02 -3.37067e+01 1.87268e-04 DD step 1666499 load imb.: force 21.6% Step Time Lambda 1666500 33330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18496e+03 1.22967e+04 3.76750e+01 4.59223e+01 -9.13128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53723e+04 -1.53811e+04 -1.26501e+05 3.11533e+04 -9.53475e+04 Temperature Pressure (bar) Constr. rmsd 2.97997e+02 -3.22198e+01 1.82576e-04 DD step 1666999 load imb.: force 23.1% Step Time Lambda 1667000 33340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21986e+03 1.22338e+04 2.95149e+01 6.74741e+01 -9.07295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47448e+04 -1.53408e+04 -1.25265e+05 3.10484e+04 -9.42161e+04 Temperature Pressure (bar) Constr. rmsd 2.96993e+02 -9.70268e+01 1.81578e-04 DD step 1667499 load imb.: force 20.3% Step Time Lambda 1667500 33350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15085e+03 1.23207e+04 4.17369e+01 6.79666e+01 -9.11924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50969e+04 -1.53519e+04 -1.26060e+05 3.16715e+04 -9.43885e+04 Temperature Pressure (bar) Constr. rmsd 3.02953e+02 1.25167e+02 1.90566e-04 DD step 1667999 load imb.: force 26.4% Step Time Lambda 1668000 33360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12868e+03 1.22877e+04 4.29914e+01 4.38530e+01 -9.11750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48944e+04 -1.52917e+04 -1.25858e+05 3.14431e+04 -9.44147e+04 Temperature Pressure (bar) Constr. rmsd 3.00769e+02 1.62021e+02 1.99003e-04 DD step 1668499 load imb.: force 18.8% Step Time Lambda 1668500 33370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00969e+03 1.23465e+04 2.98642e+01 4.79176e+01 -9.10396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53673e+04 -1.52835e+04 -1.26257e+05 3.11500e+04 -9.51066e+04 Temperature Pressure (bar) Constr. rmsd 2.97965e+02 6.60553e+00 1.89571e-04 DD step 1668999 load imb.: force 16.9% Step Time Lambda 1669000 33380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18315e+03 1.20285e+04 4.64383e+01 5.47566e+01 -9.17670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41462e+04 -1.52338e+04 -1.25834e+05 3.10373e+04 -9.47969e+04 Temperature Pressure (bar) Constr. rmsd 2.96887e+02 -3.67216e+01 1.90737e-04 DD step 1669499 load imb.: force 26.4% Step Time Lambda 1669500 33390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22414e+03 1.24057e+04 2.90882e+01 5.29285e+01 -9.12888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54127e+04 -1.54238e+04 -1.26413e+05 3.16532e+04 -9.47603e+04 Temperature Pressure (bar) Constr. rmsd 3.02778e+02 2.40442e+01 2.01261e-04 DD step 1669999 load imb.: force 18.8% Step Time Lambda 1670000 33400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14670e+03 1.22143e+04 2.68302e+01 6.68713e+01 -9.09916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46051e+04 -1.52685e+04 -1.25411e+05 3.12459e+04 -9.41647e+04 Temperature Pressure (bar) Constr. rmsd 2.98882e+02 -5.51549e+01 1.95050e-04 DD step 1670499 load imb.: force 19.9% Step Time Lambda 1670500 33410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92697e+03 1.22629e+04 5.33945e+01 6.38449e+01 -9.10614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47989e+04 -1.52647e+04 -1.25818e+05 3.12395e+04 -9.45784e+04 Temperature Pressure (bar) Constr. rmsd 2.98821e+02 -3.70686e+01 1.90425e-04 DD step 1670999 load imb.: force 21.8% Step Time Lambda 1671000 33420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08502e+03 1.22705e+04 2.48504e+01 8.53681e+01 -9.08569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47990e+04 -1.53023e+04 -1.25492e+05 3.12794e+04 -9.42131e+04 Temperature Pressure (bar) Constr. rmsd 2.99202e+02 -1.03160e+02 1.92041e-04 DD step 1671499 load imb.: force 21.9% Step Time Lambda 1671500 33430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98248e+03 1.22503e+04 3.41403e+01 3.44459e+01 -9.13050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52720e+04 -1.52676e+04 -1.26543e+05 3.16870e+04 -9.48562e+04 Temperature Pressure (bar) Constr. rmsd 3.03101e+02 8.43254e+01 1.95392e-04 DD step 1671999 load imb.: force 21.0% Step Time Lambda 1672000 33440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05418e+03 1.22533e+04 2.21290e+01 7.40636e+01 -9.11190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48046e+04 -1.52900e+04 -1.25810e+05 3.14722e+04 -9.43378e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 7.12005e+01 1.90870e-04 DD step 1672499 load imb.: force 22.7% Step Time Lambda 1672500 33450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12679e+03 1.23431e+04 1.54773e+01 6.31776e+01 -9.11410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51620e+04 -1.53586e+04 -1.26113e+05 3.17693e+04 -9.43438e+04 Temperature Pressure (bar) Constr. rmsd 3.03889e+02 -4.25318e+01 1.96702e-04 DD step 1672999 load imb.: force 22.0% Step Time Lambda 1673000 33460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08262e+03 1.22458e+04 4.52601e+01 5.90081e+01 -9.12515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50835e+04 -1.52800e+04 -1.26182e+05 3.13429e+04 -9.48394e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -2.95126e+01 1.94275e-04 DD step 1673499 load imb.: force 20.7% Step Time Lambda 1673500 33470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20205e+03 1.21062e+04 5.31594e+01 5.69600e+01 -9.12310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46641e+04 -1.52869e+04 -1.25764e+05 3.16332e+04 -9.41304e+04 Temperature Pressure (bar) Constr. rmsd 3.02587e+02 -1.74386e+01 1.95570e-04 DD step 1673999 load imb.: force 18.6% Step Time Lambda 1674000 33480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11808e+03 1.23082e+04 5.01881e+01 5.50461e+01 -9.15265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46303e+04 -1.50795e+04 -1.25705e+05 3.12025e+04 -9.45023e+04 Temperature Pressure (bar) Constr. rmsd 2.98467e+02 -1.30240e+01 1.95882e-04 DD step 1674499 load imb.: force 22.4% Step Time Lambda 1674500 33490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25518e+03 1.22134e+04 1.90772e+01 5.99183e+01 -9.12220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52315e+04 -1.53298e+04 -1.26236e+05 3.07866e+04 -9.54491e+04 Temperature Pressure (bar) Constr. rmsd 2.94489e+02 -1.96877e+01 1.96904e-04 DD step 1674999 load imb.: force 20.8% Step Time Lambda 1675000 33500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09940e+03 1.21794e+04 3.85848e+01 9.79222e+01 -9.12059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49334e+04 -1.52552e+04 -1.25979e+05 3.10039e+04 -9.49752e+04 Temperature Pressure (bar) Constr. rmsd 2.96568e+02 -5.51651e+01 2.00896e-04 DD step 1675499 load imb.: force 18.8% Step Time Lambda 1675500 33510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04851e+03 1.22581e+04 2.78331e+01 5.66617e+01 -9.08809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52384e+04 -1.53298e+04 -1.26058e+05 3.19011e+04 -9.41569e+04 Temperature Pressure (bar) Constr. rmsd 3.05149e+02 1.21403e+01 1.98665e-04 DD step 1675999 load imb.: force 19.5% Step Time Lambda 1676000 33520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18791e+03 1.21350e+04 4.12968e+01 5.14287e+01 -9.11670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50363e+04 -1.52629e+04 -1.26051e+05 3.15952e+04 -9.44555e+04 Temperature Pressure (bar) Constr. rmsd 3.02223e+02 8.34212e+01 1.96271e-04 DD step 1676499 load imb.: force 18.8% Step Time Lambda 1676500 33530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25403e+03 1.23374e+04 2.90401e+01 6.24454e+01 -9.17897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46149e+04 -1.52864e+04 -1.26008e+05 3.16738e+04 -9.43343e+04 Temperature Pressure (bar) Constr. rmsd 3.02976e+02 -4.51061e+01 1.94072e-04 DD step 1676999 load imb.: force 18.4% Step Time Lambda 1677000 33540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17460e+03 1.23672e+04 2.18716e+01 5.89335e+01 -9.15904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48923e+04 -1.53066e+04 -1.26167e+05 3.12817e+04 -9.48851e+04 Temperature Pressure (bar) Constr. rmsd 2.99225e+02 3.77389e+00 1.99988e-04 DD step 1677499 load imb.: force 18.3% Step Time Lambda 1677500 33550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18091e+03 1.22474e+04 4.18272e+01 4.52730e+01 -9.14313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51286e+04 -1.52951e+04 -1.26340e+05 3.13992e+04 -9.49403e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 1.29406e+01 1.99010e-04 DD step 1677999 load imb.: force 17.3% Step Time Lambda 1678000 33560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01634e+03 1.22469e+04 3.45427e+01 4.46179e+01 -9.14379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50229e+04 -1.53405e+04 -1.26459e+05 3.14511e+04 -9.50078e+04 Temperature Pressure (bar) Constr. rmsd 3.00845e+02 1.88734e+01 1.97671e-04 DD step 1678499 load imb.: force 20.0% Step Time Lambda 1678500 33570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12333e+03 1.22231e+04 3.08094e+01 5.27031e+01 -9.14749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45704e+04 -1.52286e+04 -1.25844e+05 3.10960e+04 -9.47481e+04 Temperature Pressure (bar) Constr. rmsd 2.97448e+02 4.65066e+00 2.00005e-04 DD step 1678999 load imb.: force 21.8% Step Time Lambda 1679000 33580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10600e+03 1.22050e+04 3.57404e+01 5.39261e+01 -9.11404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49879e+04 -1.52343e+04 -1.25962e+05 3.16737e+04 -9.42883e+04 Temperature Pressure (bar) Constr. rmsd 3.02974e+02 7.04821e+01 1.95136e-04 DD step 1679499 load imb.: force 28.2% Step Time Lambda 1679500 33590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14684e+03 1.23503e+04 4.77472e+01 6.20771e+01 -9.15854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45192e+04 -1.52511e+04 -1.25749e+05 3.08664e+04 -9.48823e+04 Temperature Pressure (bar) Constr. rmsd 2.95252e+02 1.29420e+00 1.88059e-04 DD step 1679999 load imb.: force 24.7% Step Time Lambda 1680000 33600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03237e+03 1.22810e+04 5.24658e+01 5.77330e+01 -9.07808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46638e+04 -1.52258e+04 -1.25247e+05 3.13982e+04 -9.38488e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 1.20087e+02 1.91976e-04 DD step 1680499 load imb.: force 21.8% Step Time Lambda 1680500 33610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13721e+03 1.23975e+04 2.78130e+01 5.16814e+01 -9.08811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54535e+04 -1.53875e+04 -1.26108e+05 3.12689e+04 -9.48390e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 7.22173e+01 1.98099e-04 DD step 1680999 load imb.: force 21.8% Step Time Lambda 1681000 33620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10939e+03 1.23559e+04 5.74272e+01 3.94089e+01 -9.13418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49367e+04 -1.52960e+04 -1.26012e+05 3.14500e+04 -9.45624e+04 Temperature Pressure (bar) Constr. rmsd 3.00835e+02 7.42580e+01 1.98766e-04 DD step 1681499 load imb.: force 20.7% Step Time Lambda 1681500 33630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11624e+03 1.21292e+04 2.14935e+01 8.71969e+01 -9.12516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45699e+04 -1.51755e+04 -1.25643e+05 3.12283e+04 -9.44144e+04 Temperature Pressure (bar) Constr. rmsd 2.98714e+02 3.45746e+01 1.95110e-04 DD step 1681999 load imb.: force 21.2% Step Time Lambda 1682000 33640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21212e+03 1.21331e+04 3.89782e+01 6.18283e+01 -9.12058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49857e+04 -1.52530e+04 -1.25998e+05 3.12716e+04 -9.47268e+04 Temperature Pressure (bar) Constr. rmsd 2.99129e+02 -2.58847e+01 1.94543e-04 DD step 1682499 load imb.: force 22.2% Step Time Lambda 1682500 33650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31827e+03 1.23388e+04 4.51716e+01 7.13374e+01 -9.12079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49229e+04 -1.52005e+04 -1.25558e+05 3.14522e+04 -9.41055e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 -7.31546e+00 1.94481e-04 DD step 1682999 load imb.: force 21.8% Step Time Lambda 1683000 33660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23143e+03 1.21561e+04 4.89105e+01 4.93368e+01 -9.15444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45094e+04 -1.53209e+04 -1.25889e+05 3.10836e+04 -9.48053e+04 Temperature Pressure (bar) Constr. rmsd 2.97330e+02 -8.55433e+01 1.85248e-04 DD step 1683499 load imb.: force 18.5% Step Time Lambda 1683500 33670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17002e+03 1.21855e+04 2.71847e+01 4.47441e+01 -9.07368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50425e+04 -1.54423e+04 -1.25794e+05 3.12682e+04 -9.45260e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 -4.15359e+01 2.01516e-04 DD step 1683999 load imb.: force 20.1% Step Time Lambda 1684000 33680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06329e+03 1.23471e+04 4.66865e+01 6.00256e+01 -9.14328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47404e+04 -1.53611e+04 -1.26017e+05 3.16881e+04 -9.43291e+04 Temperature Pressure (bar) Constr. rmsd 3.03112e+02 -2.04543e+00 1.91727e-04 DD step 1684499 load imb.: force 26.0% Step Time Lambda 1684500 33690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96438e+03 1.22908e+04 3.90718e+01 4.67657e+01 -9.16207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45622e+04 -1.53076e+04 -1.26149e+05 3.11706e+04 -9.49788e+04 Temperature Pressure (bar) Constr. rmsd 2.98162e+02 -5.15841e+01 1.98060e-04 DD step 1684999 load imb.: force 22.4% Step Time Lambda 1685000 33700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11815e+03 1.22725e+04 2.53841e+01 6.04634e+01 -9.11834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43783e+04 -1.51919e+04 -1.25277e+05 3.14823e+04 -9.37948e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 -2.86207e+01 1.88056e-04 DD step 1685499 load imb.: force 16.8% Step Time Lambda 1685500 33710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16287e+03 1.20868e+04 3.80436e+01 5.02977e+01 -9.17994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42802e+04 -1.51972e+04 -1.25939e+05 3.14377e+04 -9.45010e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 -6.80030e+00 1.96737e-04 DD step 1685999 load imb.: force 26.3% Step Time Lambda 1686000 33720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16824e+03 1.24491e+04 3.41223e+01 4.91015e+01 -9.17411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56995e+04 -1.52719e+04 -1.27012e+05 3.13651e+04 -9.56467e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 4.42022e+01 1.97722e-04 DD step 1686499 load imb.: force 21.4% Step Time Lambda 1686500 33730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06763e+03 1.21895e+04 3.45030e+01 7.27959e+01 -9.08515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52013e+04 -1.53282e+04 -1.26017e+05 3.08368e+04 -9.51798e+04 Temperature Pressure (bar) Constr. rmsd 2.94969e+02 -1.83709e+01 1.84177e-04 DD step 1686999 load imb.: force 20.8% Step Time Lambda 1687000 33740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12193e+03 1.22269e+04 2.96453e+01 5.78103e+01 -9.12862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49261e+04 -1.52458e+04 -1.26022e+05 3.11641e+04 -9.48577e+04 Temperature Pressure (bar) Constr. rmsd 2.98100e+02 7.00959e+01 1.98130e-04 DD step 1687499 load imb.: force 17.9% Step Time Lambda 1687500 33750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04318e+03 1.23190e+04 4.27896e+01 4.29821e+01 -9.14868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42916e+04 -1.53643e+04 -1.25695e+05 3.21412e+04 -9.35536e+04 Temperature Pressure (bar) Constr. rmsd 3.07446e+02 1.22411e+01 1.99618e-04 DD step 1687999 load imb.: force 19.6% Step Time Lambda 1688000 33760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11347e+03 1.22448e+04 3.37075e+01 5.63887e+01 -9.12445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47507e+04 -1.51375e+04 -1.25684e+05 3.12873e+04 -9.43970e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 1.11098e+02 1.93236e-04 DD step 1688499 load imb.: force 18.0% Step Time Lambda 1688500 33770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08912e+03 1.21385e+04 4.30008e+01 6.05747e+01 -9.17323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46330e+04 -1.52045e+04 -1.26239e+05 3.12071e+04 -9.50315e+04 Temperature Pressure (bar) Constr. rmsd 2.98511e+02 -1.27049e+01 1.88118e-04 DD step 1688999 load imb.: force 22.9% Step Time Lambda 1689000 33780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12807e+03 1.21476e+04 1.75055e+01 6.21419e+01 -9.15401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50886e+04 -1.53407e+04 -1.26614e+05 3.11536e+04 -9.54605e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 -6.34815e+01 1.99001e-04 DD step 1689499 load imb.: force 18.8% Step Time Lambda 1689500 33790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98536e+03 1.22045e+04 2.83873e+01 5.97936e+01 -9.15756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50261e+04 -1.51127e+04 -1.26436e+05 3.16444e+04 -9.47920e+04 Temperature Pressure (bar) Constr. rmsd 3.02694e+02 1.24102e+01 1.96371e-04 DD step 1689999 load imb.: force 21.5% Step Time Lambda 1690000 33800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93216e+03 1.20760e+04 3.76783e+01 4.20069e+01 -9.07655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49185e+04 -1.51253e+04 -1.25722e+05 3.07799e+04 -9.49417e+04 Temperature Pressure (bar) Constr. rmsd 2.94425e+02 -5.17824e+00 1.91741e-04 DD step 1690499 load imb.: force 20.2% Step Time Lambda 1690500 33810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17312e+03 1.21501e+04 2.47460e+01 6.80800e+01 -9.15158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47954e+04 -1.52146e+04 -1.26110e+05 3.15673e+04 -9.45425e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 -1.18254e+02 1.91098e-04 DD step 1690999 load imb.: force 22.2% Step Time Lambda 1691000 33820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14269e+03 1.24552e+04 3.51581e+01 6.22195e+01 -9.12152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49435e+04 -1.51917e+04 -1.25655e+05 3.13642e+04 -9.42910e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 -6.16747e+01 1.97026e-04 DD step 1691499 load imb.: force 19.1% Step Time Lambda 1691500 33830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08143e+03 1.22781e+04 3.75004e+01 5.54926e+01 -9.09995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54052e+04 -1.51370e+04 -1.26089e+05 3.11055e+04 -9.49836e+04 Temperature Pressure (bar) Constr. rmsd 2.97540e+02 6.05141e+01 1.96465e-04 DD step 1691999 load imb.: force 20.4% Step Time Lambda 1692000 33840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18377e+03 1.21917e+04 3.22119e+01 6.68413e+01 -9.13538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51144e+04 -1.53224e+04 -1.26316e+05 3.15101e+04 -9.48059e+04 Temperature Pressure (bar) Constr. rmsd 3.01409e+02 -5.28862e+00 1.87514e-04 DD step 1692499 load imb.: force 21.9% Step Time Lambda 1692500 33850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97968e+03 1.21412e+04 2.73666e+01 7.12817e+01 -9.14493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52950e+04 -1.52695e+04 -1.26794e+05 3.13605e+04 -9.54338e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 9.04982e+00 1.94484e-04 DD step 1692999 load imb.: force 23.2% Step Time Lambda 1693000 33860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86378e+03 1.22818e+04 1.90754e+01 5.27385e+01 -9.08643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53528e+04 -1.52321e+04 -1.26232e+05 3.14045e+04 -9.48273e+04 Temperature Pressure (bar) Constr. rmsd 3.00400e+02 1.91908e+01 1.97945e-04 DD step 1693499 load imb.: force 17.7% Step Time Lambda 1693500 33870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07702e+03 1.22374e+04 3.56724e+01 8.17040e+01 -9.08728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46983e+04 -1.52570e+04 -1.25396e+05 3.15891e+04 -9.38072e+04 Temperature Pressure (bar) Constr. rmsd 3.02165e+02 -2.06460e+01 2.01105e-04 DD step 1693999 load imb.: force 20.8% Step Time Lambda 1694000 33880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94539e+03 1.22259e+04 3.22988e+01 5.38641e+01 -9.08796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46565e+04 -1.50954e+04 -1.25374e+05 3.19070e+04 -9.34671e+04 Temperature Pressure (bar) Constr. rmsd 3.05206e+02 -7.44882e+01 2.02230e-04 DD step 1694499 load imb.: force 23.3% Step Time Lambda 1694500 33890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82802e+03 1.23530e+04 2.43799e+01 6.23332e+01 -9.09564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55139e+04 -1.52435e+04 -1.26446e+05 3.14209e+04 -9.50252e+04 Temperature Pressure (bar) Constr. rmsd 3.00556e+02 4.50252e+01 1.90002e-04 DD step 1694999 load imb.: force 17.0% Step Time Lambda 1695000 33900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83258e+03 1.22703e+04 3.42994e+01 7.87971e+01 -9.12014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44607e+04 -1.52727e+04 -1.25719e+05 3.16823e+04 -9.40364e+04 Temperature Pressure (bar) Constr. rmsd 3.03057e+02 -7.19205e+01 2.00225e-04 DD step 1695499 load imb.: force 19.2% Step Time Lambda 1695500 33910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92075e+03 1.21342e+04 3.44244e+01 5.92096e+01 -9.13379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45183e+04 -1.51700e+04 -1.25878e+05 3.12936e+04 -9.45840e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 -1.11651e+01 1.99048e-04 DD step 1695999 load imb.: force 25.5% Step Time Lambda 1696000 33920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11124e+03 1.20832e+04 3.42117e+01 6.26126e+01 -9.14826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46987e+04 -1.51876e+04 -1.26078e+05 3.08082e+04 -9.52695e+04 Temperature Pressure (bar) Constr. rmsd 2.94695e+02 1.38723e+01 1.81107e-04 DD step 1696499 load imb.: force 22.7% Step Time Lambda 1696500 33930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04561e+03 1.21516e+04 3.44086e+01 5.55424e+01 -9.11482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53974e+04 -1.52808e+04 -1.26539e+05 3.08346e+04 -9.57046e+04 Temperature Pressure (bar) Constr. rmsd 2.94948e+02 2.83385e+01 1.88620e-04 DD step 1696999 load imb.: force 21.4% Step Time Lambda 1697000 33940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16959e+03 1.21044e+04 2.53979e+01 5.77723e+01 -9.11889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52444e+04 -1.52294e+04 -1.26306e+05 3.15211e+04 -9.47845e+04 Temperature Pressure (bar) Constr. rmsd 3.01515e+02 4.58898e+01 1.92252e-04 DD step 1697499 load imb.: force 18.7% Step Time Lambda 1697500 33950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18639e+03 1.25502e+04 3.51608e+01 6.17607e+01 -9.15155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54141e+04 -1.54512e+04 -1.26547e+05 3.19011e+04 -9.46462e+04 Temperature Pressure (bar) Constr. rmsd 3.05150e+02 -2.70990e+00 1.92801e-04 DD step 1697999 load imb.: force 24.1% Step Time Lambda 1698000 33960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01677e+03 1.22452e+04 3.36813e+01 4.53719e+01 -9.12897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49384e+04 -1.53142e+04 -1.26201e+05 3.13889e+04 -9.48125e+04 Temperature Pressure (bar) Constr. rmsd 3.00250e+02 -4.37746e+01 1.99661e-04 DD step 1698499 load imb.: force 20.4% Step Time Lambda 1698500 33970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06734e+03 1.24091e+04 3.38832e+01 4.44455e+01 -9.16878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45768e+04 -1.52641e+04 -1.25974e+05 3.12024e+04 -9.47716e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 -3.38733e+01 1.87665e-04 DD step 1698999 load imb.: force 19.1% Step Time Lambda 1699000 33980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95856e+03 1.20480e+04 2.34165e+01 5.37043e+01 -9.04092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43265e+04 -1.49951e+04 -1.24647e+05 3.13891e+04 -9.32581e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 -2.80447e+01 2.07111e-04 DD step 1699499 load imb.: force 20.6% Step Time Lambda 1699500 33990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07460e+03 1.22801e+04 3.01556e+01 7.84947e+01 -9.10404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50927e+04 -1.51862e+04 -1.25856e+05 3.11273e+04 -9.47286e+04 Temperature Pressure (bar) Constr. rmsd 2.97748e+02 -2.18795e+01 2.07474e-04 DD step 1699999 load imb.: force 26.2% Step Time Lambda 1700000 34000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91311e+03 1.23846e+04 3.26164e+01 8.56372e+01 -9.11090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49305e+04 -1.51231e+04 -1.25747e+05 3.18957e+04 -9.38509e+04 Temperature Pressure (bar) Constr. rmsd 3.05098e+02 -7.21080e+00 1.89411e-04 DD step 1700499 load imb.: force 20.8% Step Time Lambda 1700500 34010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16354e+03 1.22287e+04 2.93787e+01 6.96817e+01 -9.11259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48406e+04 -1.51699e+04 -1.25645e+05 3.13133e+04 -9.43318e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 7.01445e+01 2.01872e-04 DD step 1700999 load imb.: force 19.8% Step Time Lambda 1701000 34020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98463e+03 1.21278e+04 3.59629e+01 5.54212e+01 -9.14996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43296e+04 -1.51112e+04 -1.25737e+05 3.13156e+04 -9.44209e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 3.81723e+01 1.89366e-04 DD step 1701499 load imb.: force 18.4% Step Time Lambda 1701500 34030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94022e+03 1.20849e+04 1.71892e+01 5.14238e+01 -9.13005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49173e+04 -1.52321e+04 -1.26356e+05 3.12913e+04 -9.50648e+04 Temperature Pressure (bar) Constr. rmsd 2.99317e+02 4.77336e+01 1.95228e-04 DD step 1701999 load imb.: force 22.0% Step Time Lambda 1702000 34040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92715e+03 1.21735e+04 3.98154e+01 7.20904e+01 -9.18314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40848e+04 -1.50826e+04 -1.25786e+05 3.11707e+04 -9.46154e+04 Temperature Pressure (bar) Constr. rmsd 2.98163e+02 1.73226e+00 1.83435e-04 DD step 1702499 load imb.: force 18.6% Step Time Lambda 1702500 34050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11375e+03 1.24699e+04 3.47628e+01 7.88173e+01 -9.07700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52310e+04 -1.54474e+04 -1.25751e+05 3.10053e+04 -9.47458e+04 Temperature Pressure (bar) Constr. rmsd 2.96581e+02 -2.05519e+01 1.92309e-04 DD step 1702999 load imb.: force 20.4% Step Time Lambda 1703000 34060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92816e+03 1.24490e+04 2.00139e+01 5.91803e+01 -9.13326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43752e+04 -1.51586e+04 -1.25410e+05 3.10146e+04 -9.43954e+04 Temperature Pressure (bar) Constr. rmsd 2.96670e+02 -1.28509e+02 1.93109e-04 DD step 1703499 load imb.: force 22.9% Step Time Lambda 1703500 34070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94871e+03 1.21028e+04 3.22456e+01 4.61058e+01 -9.11554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47429e+04 -1.50123e+04 -1.25781e+05 3.13711e+04 -9.44096e+04 Temperature Pressure (bar) Constr. rmsd 3.00080e+02 9.50829e+00 2.10304e-04 DD step 1703999 load imb.: force 22.9% Step Time Lambda 1704000 34080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90887e+03 1.24005e+04 3.14602e+01 6.06767e+01 -9.09599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52105e+04 -1.52628e+04 -1.26032e+05 3.14689e+04 -9.45629e+04 Temperature Pressure (bar) Constr. rmsd 3.01015e+02 1.18174e+02 1.87237e-04 DD step 1704499 load imb.: force 21.8% Step Time Lambda 1704500 34090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93501e+03 1.23761e+04 4.08529e+01 5.94392e+01 -9.11307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48376e+04 -1.52571e+04 -1.25814e+05 3.17426e+04 -9.40715e+04 Temperature Pressure (bar) Constr. rmsd 3.03633e+02 -1.43783e+02 1.94022e-04 DD step 1704999 load imb.: force 21.4% Step Time Lambda 1705000 34100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15951e+03 1.20418e+04 3.27638e+01 7.23026e+01 -9.14742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46513e+04 -1.51389e+04 -1.25958e+05 3.12951e+04 -9.46629e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 -1.97709e+01 1.99341e-04 DD step 1705499 load imb.: force 18.5% Step Time Lambda 1705500 34110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10733e+03 1.20440e+04 2.21967e+01 6.89629e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49358e+04 -1.53029e+04 -1.26332e+05 3.12135e+04 -9.51189e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 -8.36601e+01 1.97230e-04 DD step 1705999 load imb.: force 19.7% Step Time Lambda 1706000 34120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02072e+03 1.21846e+04 3.84229e+01 6.90725e+01 -9.08873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47319e+04 -1.51773e+04 -1.25484e+05 3.14560e+04 -9.40278e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 -5.27210e+01 1.97061e-04 DD step 1706499 load imb.: force 21.7% Step Time Lambda 1706500 34130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97845e+03 1.23649e+04 3.42558e+01 8.98367e+01 -9.12092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50315e+04 -1.53357e+04 -1.26109e+05 3.13067e+04 -9.48022e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 8.23229e+01 1.99023e-04 DD step 1706999 load imb.: force 19.6% Step Time Lambda 1707000 34140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29237e+03 1.22569e+04 2.33757e+01 7.24566e+01 -9.09187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51848e+04 -1.53815e+04 -1.25840e+05 3.13701e+04 -9.44699e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 6.11373e+01 1.99405e-04 DD step 1707499 load imb.: force 21.9% Step Time Lambda 1707500 34150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26050e+03 1.19702e+04 3.28269e+01 5.08821e+01 -9.14603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46088e+04 -1.51974e+04 -1.25952e+05 3.17194e+04 -9.42328e+04 Temperature Pressure (bar) Constr. rmsd 3.03411e+02 2.15183e+01 1.92730e-04 DD step 1707999 load imb.: force 18.6% Step Time Lambda 1708000 34160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09226e+03 1.22929e+04 3.61321e+01 6.32845e+01 -9.06424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51077e+04 -1.51864e+04 -1.25452e+05 3.16964e+04 -9.37555e+04 Temperature Pressure (bar) Constr. rmsd 3.03192e+02 3.32174e+01 1.90490e-04 DD step 1708499 load imb.: force 26.7% Step Time Lambda 1708500 34170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02595e+03 1.22761e+04 2.61229e+01 6.26812e+01 -9.13147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47811e+04 -1.53217e+04 -1.26027e+05 3.14326e+04 -9.45940e+04 Temperature Pressure (bar) Constr. rmsd 3.00669e+02 -8.48730e+01 1.97333e-04 DD step 1708999 load imb.: force 21.4% Step Time Lambda 1709000 34180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94766e+03 1.20954e+04 4.27343e+01 4.27127e+01 -9.15931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44120e+04 -1.52643e+04 -1.26141e+05 3.13625e+04 -9.47785e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 -7.51596e+01 1.89795e-04 DD step 1709499 load imb.: force 21.3% Step Time Lambda 1709500 34190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26072e+03 1.22995e+04 2.85060e+01 6.50661e+01 -9.12634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50258e+04 -1.54450e+04 -1.26080e+05 3.11380e+04 -9.49423e+04 Temperature Pressure (bar) Constr. rmsd 2.97851e+02 6.89367e+00 1.91511e-04 DD step 1709999 load imb.: force 20.7% Step Time Lambda 1710000 34200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05978e+03 1.21760e+04 2.34301e+01 6.18178e+01 -9.15711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44204e+04 -1.52852e+04 -1.25956e+05 3.12980e+04 -9.46576e+04 Temperature Pressure (bar) Constr. rmsd 2.99381e+02 3.64996e+01 2.02587e-04 DD step 1710499 load imb.: force 17.6% Step Time Lambda 1710500 34210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88281e+03 1.22743e+04 3.16316e+01 7.29099e+01 -9.14117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43419e+04 -1.52755e+04 -1.25767e+05 3.15298e+04 -9.42376e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 -5.39079e+01 1.88455e-04 DD step 1710999 load imb.: force 18.9% Step Time Lambda 1711000 34220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11013e+03 1.24312e+04 3.48761e+01 6.33346e+01 -9.14641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54762e+04 -1.52230e+04 -1.26524e+05 3.09424e+04 -9.55814e+04 Temperature Pressure (bar) Constr. rmsd 2.95979e+02 -1.72350e+01 1.92398e-04 DD step 1711499 load imb.: force 19.1% Step Time Lambda 1711500 34230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18578e+03 1.22916e+04 3.49414e+01 8.69365e+01 -9.14212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46989e+04 -1.53050e+04 -1.25826e+05 3.12256e+04 -9.46002e+04 Temperature Pressure (bar) Constr. rmsd 2.98688e+02 3.54922e-01 1.94174e-04 DD step 1711999 load imb.: force 19.0% Step Time Lambda 1712000 34240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16881e+03 1.23302e+04 2.52758e+01 5.03930e+01 -9.10419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48091e+04 -1.53263e+04 -1.25603e+05 3.15141e+04 -9.40885e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 2.43200e+01 2.03968e-04 DD step 1712499 load imb.: force 22.1% Step Time Lambda 1712500 34250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10970e+03 1.21178e+04 3.03506e+01 6.39932e+01 -9.12817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46507e+04 -1.52237e+04 -1.25834e+05 3.11145e+04 -9.47197e+04 Temperature Pressure (bar) Constr. rmsd 2.97626e+02 -4.49438e+01 1.95389e-04 DD step 1712999 load imb.: force 25.6% Step Time Lambda 1713000 34260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99533e+03 1.21796e+04 3.57327e+01 5.93604e+01 -9.14599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46015e+04 -1.51717e+04 -1.25963e+05 3.09435e+04 -9.50196e+04 Temperature Pressure (bar) Constr. rmsd 2.95990e+02 8.31257e+01 1.75845e-04 DD step 1713499 load imb.: force 22.3% Step Time Lambda 1713500 34270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19960e+03 1.23356e+04 5.27618e+01 6.49517e+01 -9.11335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52959e+04 -1.54192e+04 -1.26196e+05 3.12397e+04 -9.49559e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 -2.19927e+01 1.96781e-04 DD step 1713999 load imb.: force 21.9% Step Time Lambda 1714000 34280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00929e+03 1.22270e+04 3.69381e+01 9.06042e+01 -9.18745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49390e+04 -1.51297e+04 -1.26579e+05 3.09662e+04 -9.56132e+04 Temperature Pressure (bar) Constr. rmsd 2.96206e+02 -4.06276e+01 1.89898e-04 DD step 1714499 load imb.: force 21.5% Step Time Lambda 1714500 34290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99996e+03 1.22866e+04 4.67169e+01 7.72567e+01 -9.17794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42452e+04 -1.51705e+04 -1.25785e+05 3.14074e+04 -9.43772e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 -1.29529e+02 2.03372e-04 DD step 1714999 load imb.: force 21.5% Step Time Lambda 1715000 34300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03065e+03 1.20327e+04 4.99659e+01 7.46424e+01 -9.10901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45544e+04 -1.51044e+04 -1.25561e+05 3.12123e+04 -9.43486e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 3.70659e+01 1.91049e-04 DD step 1715499 load imb.: force 17.7% Step Time Lambda 1715500 34310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04886e+03 1.24445e+04 4.10354e+01 9.57600e+01 -9.10536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54369e+04 -1.53822e+04 -1.26243e+05 3.16769e+04 -9.45657e+04 Temperature Pressure (bar) Constr. rmsd 3.03005e+02 9.64224e+01 1.98487e-04 DD step 1715999 load imb.: force 20.2% Step Time Lambda 1716000 34320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03096e+03 1.21961e+04 2.98612e+01 3.50578e+01 -9.10011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53905e+04 -1.53529e+04 -1.26452e+05 3.12726e+04 -9.51798e+04 Temperature Pressure (bar) Constr. rmsd 2.99138e+02 6.06373e+01 1.85660e-04 DD step 1716499 load imb.: force 19.1% Step Time Lambda 1716500 34330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10951e+03 1.24684e+04 5.41095e+01 3.84061e+01 -9.10828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52562e+04 -1.54924e+04 -1.26161e+05 3.11950e+04 -9.49660e+04 Temperature Pressure (bar) Constr. rmsd 2.98396e+02 -1.05003e+02 1.90975e-04 DD step 1716999 load imb.: force 20.8% Step Time Lambda 1717000 34340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16298e+03 1.22511e+04 2.88820e+01 4.82859e+01 -9.18368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42038e+04 -1.51923e+04 -1.25742e+05 3.12543e+04 -9.44874e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 -1.43007e+02 1.98012e-04 DD step 1717499 load imb.: force 18.8% Step Time Lambda 1717500 34350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95483e+03 1.22434e+04 4.27039e+01 5.69245e+01 -9.14823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42927e+04 -1.52956e+04 -1.25773e+05 3.08910e+04 -9.48817e+04 Temperature Pressure (bar) Constr. rmsd 2.95488e+02 -3.79116e+01 1.91722e-04 DD step 1717999 load imb.: force 22.5% Step Time Lambda 1718000 34360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14557e+03 1.21451e+04 1.61940e+01 4.90199e+01 -9.12564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45798e+04 -1.51786e+04 -1.25659e+05 3.11699e+04 -9.44890e+04 Temperature Pressure (bar) Constr. rmsd 2.98155e+02 -1.15753e+01 1.99875e-04 DD step 1718499 load imb.: force 23.6% Step Time Lambda 1718500 34370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00235e+03 1.22489e+04 3.62013e+01 5.98841e+01 -9.10135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45703e+04 -1.51525e+04 -1.25389e+05 3.12253e+04 -9.41637e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 -5.67182e+01 2.00502e-04 DD step 1718999 load imb.: force 19.8% Step Time Lambda 1719000 34380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05246e+03 1.23010e+04 4.20084e+01 6.47588e+01 -9.10686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47986e+04 -1.52269e+04 -1.25634e+05 3.10810e+04 -9.45529e+04 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 5.28051e+01 2.00274e-04 DD step 1719499 load imb.: force 17.7% Step Time Lambda 1719500 34390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12979e+03 1.22797e+04 3.46584e+01 5.76284e+01 -9.12041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54078e+04 -1.54243e+04 -1.26534e+05 3.14465e+04 -9.50880e+04 Temperature Pressure (bar) Constr. rmsd 3.00801e+02 1.04471e+02 1.98408e-04 DD step 1719999 load imb.: force 26.4% Step Time Lambda 1720000 34400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90224e+03 1.22569e+04 1.98787e+01 4.61919e+01 -9.09616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49924e+04 -1.52564e+04 -1.25985e+05 3.18264e+04 -9.41587e+04 Temperature Pressure (bar) Constr. rmsd 3.04435e+02 2.48767e+01 1.95575e-04 DD step 1720499 load imb.: force 24.2% Step Time Lambda 1720500 34410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02282e+03 1.22408e+04 2.80486e+01 6.78665e+01 -9.10285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50639e+04 -1.52754e+04 -1.26008e+05 3.12337e+04 -9.47746e+04 Temperature Pressure (bar) Constr. rmsd 2.98765e+02 -1.73791e+01 1.89814e-04 DD step 1720999 load imb.: force 21.8% Step Time Lambda 1721000 34420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96676e+03 1.22948e+04 3.04234e+01 4.82431e+01 -9.08820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45496e+04 -1.52390e+04 -1.25330e+05 3.13870e+04 -9.39432e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 -2.92804e+01 1.93615e-04 DD step 1721499 load imb.: force 19.3% Step Time Lambda 1721500 34430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84205e+03 1.20664e+04 2.20513e+01 5.73350e+01 -9.07866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47270e+04 -1.51039e+04 -1.25630e+05 3.13214e+04 -9.43083e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 5.66791e+01 2.00363e-04 DD step 1721999 load imb.: force 21.4% Step Time Lambda 1722000 34440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03574e+03 1.21907e+04 2.61067e+01 6.47532e+01 -9.13321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46072e+04 -1.52325e+04 -1.25855e+05 3.14907e+04 -9.43639e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 -3.42831e+01 1.98270e-04 DD step 1722499 load imb.: force 17.7% Step Time Lambda 1722500 34450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08740e+03 1.20901e+04 2.88139e+01 5.60114e+01 -9.08545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52159e+04 -1.52591e+04 -1.26067e+05 3.16102e+04 -9.44571e+04 Temperature Pressure (bar) Constr. rmsd 3.02367e+02 7.68399e+01 1.87832e-04 DD step 1722999 load imb.: force 18.2% Step Time Lambda 1723000 34460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11929e+03 1.23611e+04 2.76445e+01 6.72281e+01 -9.13507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53137e+04 -1.55123e+04 -1.26601e+05 3.15940e+04 -9.50074e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 1.85879e+01 1.93970e-04 DD step 1723499 load imb.: force 19.4% Step Time Lambda 1723500 34470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12772e+03 1.25463e+04 3.19789e+01 4.98665e+01 -9.06760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52157e+04 -1.53061e+04 -1.25442e+05 3.14350e+04 -9.40069e+04 Temperature Pressure (bar) Constr. rmsd 3.00691e+02 -3.64011e+01 1.92337e-04 DD step 1723999 load imb.: force 20.7% Step Time Lambda 1724000 34480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18339e+03 1.23378e+04 2.24774e+01 8.80508e+01 -9.09067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49937e+04 -1.53582e+04 -1.25627e+05 3.11677e+04 -9.44593e+04 Temperature Pressure (bar) Constr. rmsd 2.98134e+02 3.76166e+01 1.95111e-04 DD step 1724499 load imb.: force 22.4% Step Time Lambda 1724500 34490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00364e+03 1.22241e+04 2.74399e+01 5.97144e+01 -9.09572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44956e+04 -1.52348e+04 -1.25373e+05 3.08711e+04 -9.45016e+04 Temperature Pressure (bar) Constr. rmsd 2.95298e+02 -7.04425e+01 1.93183e-04 DD step 1724999 load imb.: force 18.3% Step Time Lambda 1725000 34500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13309e+03 1.22131e+04 2.19131e+01 7.50345e+01 -9.11590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48966e+04 -1.53030e+04 -1.25915e+05 3.15199e+04 -9.43955e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 -5.27762e+01 1.95438e-04 DD step 1725499 load imb.: force 22.8% Step Time Lambda 1725500 34510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86727e+03 1.22110e+04 3.85078e+01 6.64945e+01 -9.10877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44512e+04 -1.52109e+04 -1.25567e+05 3.11281e+04 -9.44385e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 3.22953e+01 1.87613e-04 DD step 1725999 load imb.: force 20.2% Step Time Lambda 1726000 34520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17181e+03 1.22233e+04 2.75358e+01 4.49788e+01 -9.11818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45650e+04 -1.52680e+04 -1.25547e+05 3.13170e+04 -9.42302e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 4.39964e+00 2.12322e-04 DD step 1726499 load imb.: force 26.3% Step Time Lambda 1726500 34530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96544e+03 1.24270e+04 1.65252e+01 4.76102e+01 -9.07259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49846e+04 -1.51964e+04 -1.25450e+05 3.17509e+04 -9.36994e+04 Temperature Pressure (bar) Constr. rmsd 3.03713e+02 -1.21781e+02 1.98900e-04 DD step 1726999 load imb.: force 24.5% Step Time Lambda 1727000 34540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82484e+03 1.24191e+04 3.71734e+01 5.21426e+01 -9.09588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52518e+04 -1.51888e+04 -1.26066e+05 3.20475e+04 -9.40186e+04 Temperature Pressure (bar) Constr. rmsd 3.06550e+02 6.64688e+01 1.98140e-04 DD step 1727499 load imb.: force 23.4% Step Time Lambda 1727500 34550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11866e+03 1.23903e+04 2.81988e+01 6.45393e+01 -9.12301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48548e+04 -1.53921e+04 -1.25875e+05 3.13539e+04 -9.45214e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 9.87607e+01 1.97465e-04 DD step 1727999 load imb.: force 17.1% Step Time Lambda 1728000 34560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14366e+03 1.24054e+04 2.98921e+01 6.22770e+01 -9.09469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50514e+04 -1.53376e+04 -1.25695e+05 3.15858e+04 -9.41090e+04 Temperature Pressure (bar) Constr. rmsd 3.02133e+02 1.79264e+01 1.86760e-04 DD step 1728499 load imb.: force 26.1% Step Time Lambda 1728500 34570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99640e+03 1.20834e+04 2.46967e+01 5.16972e+01 -9.08188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51735e+04 -1.51464e+04 -1.25982e+05 3.15291e+04 -9.44533e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 4.73766e+01 2.00268e-04 DD step 1728999 load imb.: force 23.3% Step Time Lambda 1729000 34580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09355e+03 1.23482e+04 3.14510e+01 5.96021e+01 -9.12907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49322e+04 -1.53628e+04 -1.26053e+05 3.18898e+04 -9.41631e+04 Temperature Pressure (bar) Constr. rmsd 3.05042e+02 6.57097e+00 1.92966e-04 DD step 1729499 load imb.: force 23.6% Step Time Lambda 1729500 34590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12225e+03 1.22309e+04 2.13647e+01 5.42293e+01 -9.12653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51963e+04 -1.53303e+04 -1.26363e+05 3.14219e+04 -9.49413e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 2.57223e+01 1.93730e-04 DD step 1729999 load imb.: force 20.3% Step Time Lambda 1730000 34600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09089e+03 1.22732e+04 3.95402e+01 5.59991e+01 -9.17437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53941e+04 -1.52035e+04 -1.26882e+05 3.16889e+04 -9.51928e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 6.79781e+01 1.94318e-04 DD step 1730499 load imb.: force 18.4% Step Time Lambda 1730500 34610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15723e+03 1.24101e+04 1.47340e+01 5.02908e+01 -9.10846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50149e+04 -1.53334e+04 -1.25800e+05 3.12685e+04 -9.45320e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 9.19823e+01 2.04027e-04 DD step 1730999 load imb.: force 18.0% Step Time Lambda 1731000 34620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33202e+03 1.23256e+04 3.23503e+01 3.78424e+01 -9.12293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47372e+04 -1.53566e+04 -1.25595e+05 3.17202e+04 -9.38751e+04 Temperature Pressure (bar) Constr. rmsd 3.03420e+02 -3.99765e+00 1.99023e-04 DD step 1731499 load imb.: force 19.7% Step Time Lambda 1731500 34630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00637e+03 1.22383e+04 2.39777e+01 6.52462e+01 -9.04092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49411e+04 -1.52979e+04 -1.25314e+05 3.17204e+04 -9.35940e+04 Temperature Pressure (bar) Constr. rmsd 3.03421e+02 2.39279e+00 1.98399e-04 DD step 1731999 load imb.: force 24.0% Step Time Lambda 1732000 34640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06048e+03 1.22096e+04 2.51558e+01 7.85998e+01 -9.11731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48094e+04 -1.51772e+04 -1.25786e+05 3.14356e+04 -9.43503e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 -1.43667e+01 2.05642e-04 DD step 1732499 load imb.: force 22.2% Step Time Lambda 1732500 34650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14804e+03 1.22139e+04 2.18107e+01 8.91475e+01 -9.07327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49478e+04 -1.53043e+04 -1.25512e+05 3.14574e+04 -9.40545e+04 Temperature Pressure (bar) Constr. rmsd 3.00905e+02 -4.73899e+01 2.10706e-04 DD step 1732999 load imb.: force 17.8% Step Time Lambda 1733000 34660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08829e+03 1.23337e+04 3.14401e+01 6.33962e+01 -9.15508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47307e+04 -1.52896e+04 -1.26054e+05 3.16152e+04 -9.44390e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 -1.99318e+01 1.96983e-04 DD step 1733499 load imb.: force 22.7% Step Time Lambda 1733500 34670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21754e+03 1.21746e+04 3.39020e+01 6.38566e+01 -9.14080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45539e+04 -1.53200e+04 -1.25792e+05 3.17125e+04 -9.40795e+04 Temperature Pressure (bar) Constr. rmsd 3.03346e+02 -8.83968e+01 1.89868e-04 DD step 1733999 load imb.: force 21.7% Step Time Lambda 1734000 34680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09901e+03 1.21481e+04 5.13707e+01 5.33931e+01 -9.08493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45220e+04 -1.51253e+04 -1.25145e+05 3.07553e+04 -9.43894e+04 Temperature Pressure (bar) Constr. rmsd 2.94190e+02 2.39203e+01 2.02720e-04 DD step 1734499 load imb.: force 22.4% Step Time Lambda 1734500 34690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07329e+03 1.21453e+04 4.57542e+01 6.31963e+01 -9.08704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46966e+04 -1.51529e+04 -1.25392e+05 3.19978e+04 -9.33944e+04 Temperature Pressure (bar) Constr. rmsd 3.06075e+02 2.88606e+01 2.03045e-04 DD step 1734999 load imb.: force 24.0% Step Time Lambda 1735000 34700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03970e+03 1.20002e+04 3.63681e+01 7.31506e+01 -9.08362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44918e+04 -1.50284e+04 -1.25207e+05 3.11816e+04 -9.40253e+04 Temperature Pressure (bar) Constr. rmsd 2.98267e+02 -6.91233e+00 1.88608e-04 DD step 1735499 load imb.: force 27.9% Step Time Lambda 1735500 34710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11534e+03 1.25294e+04 2.03479e+01 5.10577e+01 -9.07388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56587e+04 -1.53669e+04 -1.26048e+05 3.10342e+04 -9.50140e+04 Temperature Pressure (bar) Constr. rmsd 2.96857e+02 5.08831e+01 2.00381e-04 DD step 1735999 load imb.: force 20.4% Step Time Lambda 1736000 34720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22241e+03 1.22220e+04 2.28087e+01 7.01547e+01 -9.12713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50159e+04 -1.53929e+04 -1.26143e+05 3.15304e+04 -9.46123e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 -7.95222e+01 1.96128e-04 DD step 1736499 load imb.: force 26.1% Step Time Lambda 1736500 34730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20008e+03 1.21655e+04 2.41765e+01 5.51641e+01 -9.16258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47422e+04 -1.51614e+04 -1.26084e+05 3.12387e+04 -9.48457e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 -8.33637e+01 1.96615e-04 DD step 1736999 load imb.: force 21.4% Step Time Lambda 1737000 34740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92862e+03 1.23036e+04 2.32472e+01 7.14261e+01 -9.15215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46670e+04 -1.52258e+04 -1.26087e+05 3.09288e+04 -9.51586e+04 Temperature Pressure (bar) Constr. rmsd 2.95849e+02 3.23626e+01 2.00881e-04 DD step 1737499 load imb.: force 19.8% Step Time Lambda 1737500 34750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11854e+03 1.20103e+04 2.12678e+01 5.93269e+01 -9.06729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41973e+04 -1.50474e+04 -1.24708e+05 3.13987e+04 -9.33095e+04 Temperature Pressure (bar) Constr. rmsd 3.00344e+02 1.04279e+02 1.88970e-04 DD step 1737999 load imb.: force 19.1% Step Time Lambda 1738000 34760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10067e+03 1.20993e+04 2.01254e+01 5.27296e+01 -9.09959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45180e+04 -1.52389e+04 -1.25480e+05 3.13988e+04 -9.40811e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 1.28402e+02 1.98049e-04 DD step 1738499 load imb.: force 22.0% Step Time Lambda 1738500 34770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11522e+03 1.22705e+04 4.30891e+01 6.02154e+01 -9.08042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47553e+04 -1.51104e+04 -1.25181e+05 3.12824e+04 -9.38985e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 7.16832e+01 1.96743e-04 DD step 1738999 load imb.: force 21.6% Step Time Lambda 1739000 34780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13056e+03 1.23169e+04 4.09602e+01 4.30646e+01 -9.13060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47955e+04 -1.51832e+04 -1.25753e+05 3.14808e+04 -9.42724e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 8.69340e+01 1.99885e-04 DD step 1739499 load imb.: force 24.1% Step Time Lambda 1739500 34790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13442e+03 1.22409e+04 2.77004e+01 8.13805e+01 -9.11848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47294e+04 -1.53611e+04 -1.25791e+05 3.14187e+04 -9.43722e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 7.84086e+00 1.94807e-04 DD step 1739999 load imb.: force 20.2% Step Time Lambda 1740000 34800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03708e+03 1.22063e+04 3.94932e+01 4.70232e+01 -9.08014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47069e+04 -1.52962e+04 -1.25475e+05 3.14217e+04 -9.40529e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 -1.68407e+01 1.91252e-04 DD step 1740499 load imb.: force 20.9% Step Time Lambda 1740500 34810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15426e+03 1.21188e+04 2.51929e+01 6.88805e+01 -9.12505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44333e+04 -1.53222e+04 -1.25639e+05 3.17204e+04 -9.39186e+04 Temperature Pressure (bar) Constr. rmsd 3.03421e+02 5.02452e+00 1.89507e-04 DD step 1740999 load imb.: force 21.2% Step Time Lambda 1741000 34820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15102e+03 1.21746e+04 2.39638e+01 5.47326e+01 -9.13703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52613e+04 -1.55033e+04 -1.26730e+05 3.16981e+04 -9.50324e+04 Temperature Pressure (bar) Constr. rmsd 3.03208e+02 9.40433e+00 2.05102e-04 DD step 1741499 load imb.: force 25.0% Step Time Lambda 1741500 34830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11664e+03 1.22902e+04 2.73715e+01 6.95015e+01 -9.09056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52554e+04 -1.52737e+04 -1.25931e+05 3.10713e+04 -9.48597e+04 Temperature Pressure (bar) Constr. rmsd 2.97212e+02 -1.15683e+02 1.88122e-04 DD step 1741999 load imb.: force 19.9% Step Time Lambda 1742000 34840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94317e+03 1.23481e+04 3.17192e+01 6.08911e+01 -9.13843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48736e+04 -1.53513e+04 -1.26225e+05 3.12201e+04 -9.50053e+04 Temperature Pressure (bar) Constr. rmsd 2.98636e+02 -3.99370e+01 2.04992e-04 DD step 1742499 load imb.: force 19.4% Step Time Lambda 1742500 34850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13143e+03 1.21942e+04 4.06100e+01 6.04488e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45480e+04 -1.53485e+04 -1.25627e+05 3.12440e+04 -9.43829e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 -1.86822e+01 2.00084e-04 DD step 1742999 load imb.: force 24.7% Step Time Lambda 1743000 34860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19344e+03 1.19370e+04 4.89544e+01 5.71885e+01 -9.12283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44111e+04 -1.51846e+04 -1.25587e+05 3.15540e+04 -9.40335e+04 Temperature Pressure (bar) Constr. rmsd 3.01829e+02 6.09374e+00 1.96692e-04 DD step 1743499 load imb.: force 22.5% Step Time Lambda 1743500 34870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21091e+03 1.23420e+04 2.41443e+01 8.05248e+01 -9.08318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58190e+04 -1.53733e+04 -1.26366e+05 3.10271e+04 -9.53394e+04 Temperature Pressure (bar) Constr. rmsd 2.96789e+02 -1.10236e+01 2.07671e-04 DD step 1743999 load imb.: force 22.7% Step Time Lambda 1744000 34880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04836e+03 1.24823e+04 2.10734e+01 6.25668e+01 -9.13159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51792e+04 -1.52700e+04 -1.26151e+05 3.14885e+04 -9.46622e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 -9.34937e+00 1.97793e-04 DD step 1744499 load imb.: force 25.5% Step Time Lambda 1744500 34890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02560e+03 1.20994e+04 3.41425e+01 6.62888e+01 -9.11481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42750e+04 -1.51272e+04 -1.25325e+05 3.08452e+04 -9.44797e+04 Temperature Pressure (bar) Constr. rmsd 2.95050e+02 2.85859e+01 1.92888e-04 DD step 1744999 load imb.: force 24.6% Step Time Lambda 1745000 34900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92587e+03 1.19540e+04 3.78876e+01 9.04297e+01 -9.12293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45717e+04 -1.51749e+04 -1.25968e+05 3.11321e+04 -9.48355e+04 Temperature Pressure (bar) Constr. rmsd 2.97794e+02 5.77531e+00 1.94146e-04 DD step 1745499 load imb.: force 20.4% Step Time Lambda 1745500 34910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18395e+03 1.21240e+04 3.80790e+01 4.13595e+01 -9.13414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47544e+04 -1.52077e+04 -1.25916e+05 3.16308e+04 -9.42854e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 -8.45130e+00 2.00903e-04 DD step 1745999 load imb.: force 21.8% Step Time Lambda 1746000 34920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25518e+03 1.22968e+04 3.52778e+01 5.15895e+01 -9.12198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49718e+04 -1.52306e+04 -1.25783e+05 3.12484e+04 -9.45350e+04 Temperature Pressure (bar) Constr. rmsd 2.98907e+02 2.72163e+01 1.93191e-04 DD step 1746499 load imb.: force 20.1% Step Time Lambda 1746500 34930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12268e+03 1.20079e+04 3.00281e+01 4.65826e+01 -9.08228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51044e+04 -1.53713e+04 -1.26091e+05 3.13643e+04 -9.47270e+04 Temperature Pressure (bar) Constr. rmsd 3.00015e+02 4.37606e+00 1.98933e-04 DD step 1746999 load imb.: force 24.5% Step Time Lambda 1747000 34940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94328e+03 1.22698e+04 2.07346e+01 6.24629e+01 -9.11998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49644e+04 -1.52766e+04 -1.26145e+05 3.11326e+04 -9.50120e+04 Temperature Pressure (bar) Constr. rmsd 2.97798e+02 1.67443e+01 1.91584e-04 DD step 1747499 load imb.: force 22.8% Step Time Lambda 1747500 34950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04420e+03 1.21437e+04 3.48141e+01 5.04698e+01 -9.09925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47855e+04 -1.53444e+04 -1.25849e+05 3.10886e+04 -9.47607e+04 Temperature Pressure (bar) Constr. rmsd 2.97377e+02 1.72456e+01 1.94584e-04 DD step 1747999 load imb.: force 19.7% Step Time Lambda 1748000 34960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95715e+03 1.22413e+04 3.58937e+01 5.07960e+01 -9.13006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45869e+04 -1.51912e+04 -1.25794e+05 3.11934e+04 -9.46002e+04 Temperature Pressure (bar) Constr. rmsd 2.98380e+02 -6.33811e+00 1.85470e-04 DD step 1748499 load imb.: force 18.9% Step Time Lambda 1748500 34970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92056e+03 1.23947e+04 2.28785e+01 5.51766e+01 -9.14311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50275e+04 -1.52685e+04 -1.26334e+05 3.15277e+04 -9.48061e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 -3.15896e+01 1.91108e-04 DD step 1748999 load imb.: force 20.3% Step Time Lambda 1749000 34980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87347e+03 1.22834e+04 1.96328e+01 7.19824e+01 -9.11776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48717e+04 -1.52940e+04 -1.26095e+05 3.11255e+04 -9.49693e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 -8.37173e+00 1.87610e-04 DD step 1749499 load imb.: force 20.0% Step Time Lambda 1749500 34990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16486e+03 1.22730e+04 1.79980e+01 7.86200e+01 -9.14091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46302e+04 -1.52724e+04 -1.25777e+05 3.16652e+04 -9.41121e+04 Temperature Pressure (bar) Constr. rmsd 3.02893e+02 5.21819e+00 1.91968e-04 DD step 1749999 load imb.: force 21.2% Step Time Lambda 1750000 35000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02107e+03 1.22735e+04 2.90852e+01 6.42353e+01 -9.13882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47243e+04 -1.53587e+04 -1.26083e+05 3.15390e+04 -9.45442e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 -8.82465e+01 1.94550e-04 DD step 1750499 load imb.: force 21.1% Step Time Lambda 1750500 35010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11199e+03 1.20473e+04 3.12421e+01 7.03186e+01 -9.13938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41609e+04 -1.51209e+04 -1.25415e+05 3.15244e+04 -9.38904e+04 Temperature Pressure (bar) Constr. rmsd 3.01547e+02 -7.13780e+00 2.00908e-04 DD step 1750999 load imb.: force 17.8% Step Time Lambda 1751000 35020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98938e+03 1.23547e+04 2.51878e+01 4.44304e+01 -9.09575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47922e+04 -1.52891e+04 -1.25625e+05 3.13164e+04 -9.43088e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 9.55795e+00 1.95767e-04 DD step 1751499 load imb.: force 18.3% Step Time Lambda 1751500 35030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19771e+03 1.23044e+04 4.33638e+01 6.07739e+01 -9.10796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44339e+04 -1.52794e+04 -1.25187e+05 3.13948e+04 -9.37917e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 -4.29218e+01 2.07218e-04 DD step 1751999 load imb.: force 18.4% Step Time Lambda 1752000 35040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16155e+03 1.21878e+04 2.49930e+01 6.63953e+01 -9.13412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51047e+04 -1.52713e+04 -1.26276e+05 3.11970e+04 -9.50795e+04 Temperature Pressure (bar) Constr. rmsd 2.98414e+02 -6.34287e+01 1.92434e-04 DD step 1752499 load imb.: force 21.0% Step Time Lambda 1752500 35050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98630e+03 1.21007e+04 4.35733e+01 4.25592e+01 -9.16989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39455e+04 -1.51865e+04 -1.25658e+05 3.11267e+04 -9.45311e+04 Temperature Pressure (bar) Constr. rmsd 2.97742e+02 -7.63890e+01 1.99259e-04 DD step 1752999 load imb.: force 18.8% Step Time Lambda 1753000 35060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95032e+03 1.23016e+04 3.42088e+01 8.97973e+01 -9.09622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45845e+04 -1.52819e+04 -1.25453e+05 3.18507e+04 -9.36021e+04 Temperature Pressure (bar) Constr. rmsd 3.04668e+02 -5.71730e+01 1.97394e-04 DD step 1753499 load imb.: force 21.9% Step Time Lambda 1753500 35070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04594e+03 1.20073e+04 1.71666e+01 5.56763e+01 -9.10622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47015e+04 -1.50820e+04 -1.25720e+05 3.20049e+04 -9.37147e+04 Temperature Pressure (bar) Constr. rmsd 3.06143e+02 5.48247e+01 2.00709e-04 DD step 1753999 load imb.: force 22.1% Step Time Lambda 1754000 35080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18208e+03 1.20804e+04 2.57628e+01 5.55168e+01 -9.07699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50226e+04 -1.51978e+04 -1.25646e+05 3.12954e+04 -9.43510e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 -5.66860e+00 1.95685e-04 DD step 1754499 load imb.: force 19.6% Step Time Lambda 1754500 35090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92066e+03 1.22653e+04 1.72648e+01 6.73441e+01 -9.10484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45548e+04 -1.51587e+04 -1.25491e+05 3.15539e+04 -9.39375e+04 Temperature Pressure (bar) Constr. rmsd 3.01828e+02 5.05725e+00 1.94613e-04 DD step 1754999 load imb.: force 22.0% Step Time Lambda 1755000 35100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18418e+03 1.22754e+04 4.45039e+01 6.17355e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50278e+04 -1.52658e+04 -1.25833e+05 3.13300e+04 -9.45030e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 -3.58081e+01 1.89239e-04 DD step 1755499 load imb.: force 19.4% Step Time Lambda 1755500 35110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22765e+03 1.24318e+04 4.26214e+01 6.37004e+01 -9.10627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48085e+04 -1.52197e+04 -1.25325e+05 3.12375e+04 -9.40876e+04 Temperature Pressure (bar) Constr. rmsd 2.98801e+02 1.10139e+02 1.93562e-04 DD step 1755999 load imb.: force 18.6% Step Time Lambda 1756000 35120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16104e+03 1.23080e+04 2.79814e+01 6.31591e+01 -9.11337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46583e+04 -1.53335e+04 -1.25565e+05 3.15742e+04 -9.39911e+04 Temperature Pressure (bar) Constr. rmsd 3.02023e+02 -1.60366e+01 1.99344e-04 DD step 1756499 load imb.: force 18.6% Step Time Lambda 1756500 35130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18041e+03 1.21976e+04 3.23229e+01 7.00103e+01 -9.16496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46893e+04 -1.51298e+04 -1.25988e+05 3.13582e+04 -9.46302e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 7.43426e+00 1.96212e-04 DD step 1756999 load imb.: force 17.5% Step Time Lambda 1757000 35140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96663e+03 1.24035e+04 1.77883e+01 8.83892e+01 -9.11894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48385e+04 -1.53677e+04 -1.25919e+05 3.09310e+04 -9.49883e+04 Temperature Pressure (bar) Constr. rmsd 2.95870e+02 -5.23598e+01 1.87100e-04 DD step 1757499 load imb.: force 21.5% Step Time Lambda 1757500 35150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01836e+03 1.22275e+04 3.29974e+01 7.74065e+01 -9.09659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41749e+04 -1.51146e+04 -1.24899e+05 3.15568e+04 -9.33424e+04 Temperature Pressure (bar) Constr. rmsd 3.01856e+02 -1.56403e+01 2.01653e-04 DD step 1757999 load imb.: force 20.8% Step Time Lambda 1758000 35160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20651e+03 1.23079e+04 3.13073e+01 5.35779e+01 -9.10018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47900e+04 -1.52807e+04 -1.25473e+05 3.13102e+04 -9.41630e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 1.25331e+01 2.02300e-04 DD step 1758499 load imb.: force 22.4% Step Time Lambda 1758500 35170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17174e+03 1.20160e+04 5.25303e+01 6.84111e+01 -9.11430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41103e+04 -1.50954e+04 -1.25040e+05 3.17417e+04 -9.32984e+04 Temperature Pressure (bar) Constr. rmsd 3.03625e+02 -6.14875e+01 1.97031e-04 DD step 1758999 load imb.: force 21.8% Step Time Lambda 1759000 35180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13841e+03 1.23682e+04 2.55331e+01 6.18961e+01 -9.10711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55773e+04 -1.53252e+04 -1.26380e+05 3.12049e+04 -9.51746e+04 Temperature Pressure (bar) Constr. rmsd 2.98490e+02 -2.69621e+01 1.97133e-04 DD step 1759499 load imb.: force 20.4% Step Time Lambda 1759500 35190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16595e+03 1.23589e+04 5.47407e+01 6.08118e+01 -9.07915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58091e+04 -1.54720e+04 -1.26432e+05 3.14281e+04 -9.50041e+04 Temperature Pressure (bar) Constr. rmsd 3.00625e+02 -2.65483e+01 1.96834e-04 DD step 1759999 load imb.: force 23.4% Step Time Lambda 1760000 35200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13633e+03 1.20300e+04 2.09886e+01 5.07179e+01 -9.09930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46086e+04 -1.52867e+04 -1.25650e+05 3.11111e+04 -9.45391e+04 Temperature Pressure (bar) Constr. rmsd 2.97593e+02 2.76279e+01 1.93889e-04 DD step 1760499 load imb.: force 25.4% Step Time Lambda 1760500 35210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30642e+03 1.21395e+04 3.47777e+01 4.71954e+01 -9.14796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46475e+04 -1.52344e+04 -1.25834e+05 3.11702e+04 -9.46634e+04 Temperature Pressure (bar) Constr. rmsd 2.98158e+02 -1.79754e+00 1.99354e-04 DD step 1760999 load imb.: force 18.7% Step Time Lambda 1761000 35220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08052e+03 1.23185e+04 3.24329e+01 7.24954e+01 -9.09940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49736e+04 -1.53290e+04 -1.25793e+05 3.15411e+04 -9.42515e+04 Temperature Pressure (bar) Constr. rmsd 3.01706e+02 1.06286e+01 2.01281e-04 DD step 1761499 load imb.: force 18.6% Step Time Lambda 1761500 35230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12147e+03 1.24122e+04 3.95953e+01 6.49069e+01 -9.12446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51479e+04 -1.52618e+04 -1.26016e+05 3.15457e+04 -9.44704e+04 Temperature Pressure (bar) Constr. rmsd 3.01750e+02 5.52908e+01 2.01277e-04 DD step 1761999 load imb.: force 21.2% Step Time Lambda 1762000 35240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05442e+03 1.21392e+04 2.56141e+01 4.16471e+01 -9.13269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46542e+04 -1.51692e+04 -1.25889e+05 3.12529e+04 -9.46366e+04 Temperature Pressure (bar) Constr. rmsd 2.98949e+02 3.32521e+01 2.03278e-04 DD step 1762499 load imb.: force 21.4% Step Time Lambda 1762500 35250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04367e+03 1.20497e+04 3.40240e+01 6.87155e+01 -9.17486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47412e+04 -1.52060e+04 -1.26500e+05 3.13950e+04 -9.51048e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 -4.65197e+01 1.97460e-04 DD step 1762999 load imb.: force 21.9% Step Time Lambda 1763000 35260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18542e+03 1.24218e+04 4.02463e+01 4.99275e+01 -9.11316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49540e+04 -1.53970e+04 -1.25785e+05 3.14216e+04 -9.43637e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 5.58301e+01 1.99121e-04 DD step 1763499 load imb.: force 25.0% Step Time Lambda 1763500 35270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99768e+03 1.22340e+04 2.30207e+01 4.05969e+01 -9.16066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45832e+04 -1.52757e+04 -1.26170e+05 3.17917e+04 -9.43786e+04 Temperature Pressure (bar) Constr. rmsd 3.04103e+02 -8.15508e+01 1.95579e-04 DD step 1763999 load imb.: force 24.9% Step Time Lambda 1764000 35280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09272e+03 1.22334e+04 3.70410e+01 6.24031e+01 -9.14401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44345e+04 -1.52416e+04 -1.25691e+05 3.18261e+04 -9.38646e+04 Temperature Pressure (bar) Constr. rmsd 3.04432e+02 7.68235e+00 1.93135e-04 DD step 1764499 load imb.: force 22.2% Step Time Lambda 1764500 35290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12095e+03 1.20118e+04 2.09703e+01 6.50062e+01 -9.08750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52643e+04 -1.52234e+04 -1.26144e+05 3.16422e+04 -9.45018e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 2.56199e+01 1.91154e-04 DD step 1764999 load imb.: force 17.5% Step Time Lambda 1765000 35300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23151e+03 1.21273e+04 3.74845e+01 4.21921e+01 -9.14411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47510e+04 -1.53912e+04 -1.26145e+05 3.16635e+04 -9.44814e+04 Temperature Pressure (bar) Constr. rmsd 3.02877e+02 -3.19757e+00 2.00556e-04 DD step 1765499 load imb.: force 18.0% Step Time Lambda 1765500 35310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25333e+03 1.23207e+04 2.91762e+01 8.81776e+01 -9.16203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48865e+04 -1.53682e+04 -1.26184e+05 3.12266e+04 -9.49570e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 3.96256e+01 2.05397e-04 DD step 1765999 load imb.: force 22.5% Step Time Lambda 1766000 35320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10669e+03 1.20822e+04 3.23291e+01 6.32240e+01 -9.10094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48893e+04 -1.52945e+04 -1.25909e+05 3.13182e+04 -9.45906e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 7.82187e+01 1.96739e-04 DD step 1766499 load imb.: force 21.4% Step Time Lambda 1766500 35330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96807e+03 1.24460e+04 1.89972e+01 5.38144e+01 -9.09144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48392e+04 -1.53610e+04 -1.25628e+05 3.15279e+04 -9.40998e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 8.03309e+00 1.96612e-04 DD step 1766999 load imb.: force 19.3% Step Time Lambda 1767000 35340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15854e+03 1.22457e+04 2.96812e+01 5.95796e+01 -9.15794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47212e+04 -1.53177e+04 -1.26125e+05 3.09027e+04 -9.52221e+04 Temperature Pressure (bar) Constr. rmsd 2.95599e+02 -4.88181e+01 1.77703e-04 DD step 1767499 load imb.: force 20.2% Step Time Lambda 1767500 35350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01656e+03 1.23304e+04 3.31880e+01 5.22319e+01 -9.06557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53433e+04 -1.53894e+04 -1.25956e+05 3.15279e+04 -9.44281e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 2.03158e+01 1.99578e-04 DD step 1767999 load imb.: force 17.9% Step Time Lambda 1768000 35360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10401e+03 1.22304e+04 2.36380e+01 7.01150e+01 -9.10112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51940e+04 -1.53781e+04 -1.26155e+05 3.14309e+04 -9.47242e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 3.35047e+01 1.92884e-04 DD step 1768499 load imb.: force 16.8% Step Time Lambda 1768500 35370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89749e+03 1.23745e+04 3.15975e+01 6.54367e+01 -9.12979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47730e+04 -1.52610e+04 -1.25963e+05 3.14376e+04 -9.45253e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 -8.31860e+01 1.81745e-04 DD step 1768999 load imb.: force 21.0% Step Time Lambda 1769000 35380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04438e+03 1.22872e+04 3.04826e+01 6.59052e+01 -9.12728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55173e+04 -1.52284e+04 -1.26591e+05 3.18768e+04 -9.47137e+04 Temperature Pressure (bar) Constr. rmsd 3.04917e+02 3.55915e+01 1.99722e-04 DD step 1769499 load imb.: force 16.9% Step Time Lambda 1769500 35390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12910e+03 1.22460e+04 2.92360e+01 5.70786e+01 -9.14584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53044e+04 -1.52927e+04 -1.26594e+05 3.17080e+04 -9.48861e+04 Temperature Pressure (bar) Constr. rmsd 3.03302e+02 3.61254e+01 1.92884e-04 DD step 1769999 load imb.: force 17.9% Step Time Lambda 1770000 35400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74833e+03 1.20947e+04 3.38898e+01 6.13883e+01 -9.08046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46626e+04 -1.51935e+04 -1.25722e+05 3.16873e+04 -9.40352e+04 Temperature Pressure (bar) Constr. rmsd 3.03104e+02 7.48725e+01 2.06017e-04 DD step 1770499 load imb.: force 18.9% Step Time Lambda 1770500 35410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09837e+03 1.23415e+04 2.72491e+01 6.87116e+01 -9.15712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48022e+04 -1.52521e+04 -1.26090e+05 3.15925e+04 -9.44971e+04 Temperature Pressure (bar) Constr. rmsd 3.02197e+02 -2.06639e+01 1.99399e-04 DD step 1770999 load imb.: force 19.0% Step Time Lambda 1771000 35420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93133e+03 1.23839e+04 4.38347e+01 4.92261e+01 -9.12868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53544e+04 -1.52592e+04 -1.26492e+05 3.13548e+04 -9.51373e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 7.14023e+00 1.87939e-04 DD step 1771499 load imb.: force 18.3% Step Time Lambda 1771500 35430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07828e+03 1.23548e+04 4.24672e+01 5.48979e+01 -9.10508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50585e+04 -1.51623e+04 -1.25741e+05 3.12703e+04 -9.44708e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 -1.36990e+01 1.95952e-04 DD step 1771999 load imb.: force 23.8% Step Time Lambda 1772000 35440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05065e+03 1.21449e+04 2.83339e+01 6.20781e+01 -9.08979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48272e+04 -1.52597e+04 -1.25699e+05 3.10096e+04 -9.46893e+04 Temperature Pressure (bar) Constr. rmsd 2.96622e+02 3.54886e+01 1.91535e-04 DD step 1772499 load imb.: force 19.1% Step Time Lambda 1772500 35450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99726e+03 1.20975e+04 1.89766e+01 8.35417e+01 -9.12377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47600e+04 -1.51687e+04 -1.25969e+05 3.12266e+04 -9.47425e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 -3.90775e+01 1.93612e-04 DD step 1772999 load imb.: force 23.4% Step Time Lambda 1773000 35460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05090e+03 1.23154e+04 3.37863e+01 5.32940e+01 -9.10528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48441e+04 -1.54207e+04 -1.25864e+05 3.17812e+04 -9.40830e+04 Temperature Pressure (bar) Constr. rmsd 3.04003e+02 -5.00369e+00 2.08193e-04 DD step 1773499 load imb.: force 19.6% Step Time Lambda 1773500 35470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97336e+03 1.22548e+04 4.29628e+01 4.60897e+01 -9.14596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44463e+04 -1.52771e+04 -1.25866e+05 3.13196e+04 -9.45462e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 6.80392e+00 1.93089e-04 DD step 1773999 load imb.: force 20.7% Step Time Lambda 1774000 35480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14664e+03 1.23662e+04 3.78345e+01 6.47635e+01 -9.12548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48920e+04 -1.53554e+04 -1.25887e+05 3.12691e+04 -9.46176e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 1.05635e+01 1.97418e-04 DD step 1774499 load imb.: force 21.0% Step Time Lambda 1774500 35490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18910e+03 1.24097e+04 2.74198e+01 4.67345e+01 -9.09610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51186e+04 -1.52998e+04 -1.25706e+05 3.16282e+04 -9.40782e+04 Temperature Pressure (bar) Constr. rmsd 3.02539e+02 -2.01134e+01 2.11567e-04 DD step 1774999 load imb.: force 17.5% Step Time Lambda 1775000 35500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95164e+03 1.24045e+04 3.33385e+01 6.17154e+01 -9.08096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51573e+04 -1.53020e+04 -1.25818e+05 3.16736e+04 -9.41441e+04 Temperature Pressure (bar) Constr. rmsd 3.02974e+02 -4.36185e-02 1.96328e-04 DD step 1775499 load imb.: force 22.2% Step Time Lambda 1775500 35510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20366e+03 1.20798e+04 2.46676e+01 4.92287e+01 -9.06656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43173e+04 -1.53101e+04 -1.24936e+05 3.15898e+04 -9.33459e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 -1.20751e+01 1.87273e-04 DD step 1775999 load imb.: force 20.8% Step Time Lambda 1776000 35520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89993e+03 1.18815e+04 3.07989e+01 6.26953e+01 -9.18569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39199e+04 -1.50299e+04 -1.25932e+05 3.13372e+04 -9.45946e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 -6.59472e+01 2.03992e-04 DD step 1776499 load imb.: force 22.0% Step Time Lambda 1776500 35530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94410e+03 1.22451e+04 2.40230e+01 5.83139e+01 -9.09515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48963e+04 -1.52224e+04 -1.25799e+05 3.10656e+04 -9.47331e+04 Temperature Pressure (bar) Constr. rmsd 2.97157e+02 -1.07306e+01 1.87285e-04 DD step 1776999 load imb.: force 22.0% Step Time Lambda 1777000 35540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00294e+03 1.21502e+04 1.68970e+01 5.91319e+01 -9.12664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49558e+04 -1.52307e+04 -1.26224e+05 3.15069e+04 -9.47168e+04 Temperature Pressure (bar) Constr. rmsd 3.01379e+02 -5.52941e+01 1.97937e-04 DD step 1777499 load imb.: force 19.1% Step Time Lambda 1777500 35550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20517e+03 1.23411e+04 3.75301e+01 5.53028e+01 -9.16652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49753e+04 -1.54187e+04 -1.26420e+05 3.13741e+04 -9.50461e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 7.74870e+01 1.79478e-04 DD step 1777999 load imb.: force 21.8% Step Time Lambda 1778000 35560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00041e+03 1.23431e+04 3.12095e+01 5.43679e+01 -9.12174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49884e+04 -1.52892e+04 -1.26066e+05 3.15237e+04 -9.45422e+04 Temperature Pressure (bar) Constr. rmsd 3.01539e+02 -2.28697e+01 1.99727e-04 DD step 1778499 load imb.: force 23.1% Step Time Lambda 1778500 35570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19729e+03 1.24599e+04 4.68690e+01 4.91466e+01 -9.15319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50714e+04 -1.54430e+04 -1.26293e+05 3.14374e+04 -9.48557e+04 Temperature Pressure (bar) Constr. rmsd 3.00714e+02 6.64814e+01 2.03877e-04 DD step 1778999 load imb.: force 24.4% Step Time Lambda 1779000 35580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04750e+03 1.24791e+04 3.59956e+01 4.74374e+01 -9.10734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57345e+04 -1.53747e+04 -1.26573e+05 3.10730e+04 -9.54997e+04 Temperature Pressure (bar) Constr. rmsd 2.97228e+02 3.44035e+01 1.92896e-04 DD step 1779499 load imb.: force 25.5% Step Time Lambda 1779500 35590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05038e+03 1.22489e+04 2.21702e+01 6.24163e+01 -9.10587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53892e+04 -1.54155e+04 -1.26480e+05 3.17086e+04 -9.47711e+04 Temperature Pressure (bar) Constr. rmsd 3.03308e+02 -3.58264e+01 1.91572e-04 DD step 1779999 load imb.: force 21.6% Step Time Lambda 1780000 35600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19720e+03 1.22983e+04 2.98056e+01 5.72351e+01 -9.10478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50776e+04 -1.53327e+04 -1.25876e+05 3.15132e+04 -9.43625e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 6.75680e+01 2.01827e-04 DD step 1780499 load imb.: force 20.2% Step Time Lambda 1780500 35610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88444e+03 1.20687e+04 2.09718e+01 6.57043e+01 -9.10086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47177e+04 -1.50827e+04 -1.25769e+05 3.18368e+04 -9.39324e+04 Temperature Pressure (bar) Constr. rmsd 3.04534e+02 1.50457e+01 2.00443e-04 DD step 1780999 load imb.: force 20.9% Step Time Lambda 1781000 35620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13705e+03 1.24121e+04 3.10682e+01 5.49651e+01 -9.15440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49289e+04 -1.54029e+04 -1.26241e+05 3.17848e+04 -9.44559e+04 Temperature Pressure (bar) Constr. rmsd 3.04037e+02 -2.78990e+01 2.01409e-04 DD step 1781499 load imb.: force 18.5% Step Time Lambda 1781500 35630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12087e+03 1.22999e+04 2.80300e+01 6.87239e+01 -9.16940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48710e+04 -1.52373e+04 -1.26285e+05 3.10382e+04 -9.52465e+04 Temperature Pressure (bar) Constr. rmsd 2.96896e+02 5.61278e+01 1.96153e-04 DD step 1781999 load imb.: force 18.2% Step Time Lambda 1782000 35640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16285e+03 1.20765e+04 3.27352e+01 6.10352e+01 -9.05174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48641e+04 -1.53001e+04 -1.25348e+05 3.18413e+04 -9.35072e+04 Temperature Pressure (bar) Constr. rmsd 3.04577e+02 -1.30262e+01 2.00489e-04 DD step 1782499 load imb.: force 23.4% Step Time Lambda 1782500 35650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07267e+03 1.21874e+04 3.13584e+01 5.88923e+01 -9.15683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49140e+04 -1.53773e+04 -1.26509e+05 3.09880e+04 -9.55213e+04 Temperature Pressure (bar) Constr. rmsd 2.96415e+02 3.86839e+01 1.94046e-04 DD step 1782999 load imb.: force 21.0% Step Time Lambda 1783000 35660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01608e+03 1.23193e+04 2.50248e+01 4.91870e+01 -9.10829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50816e+04 -1.51941e+04 -1.25949e+05 3.12061e+04 -9.47428e+04 Temperature Pressure (bar) Constr. rmsd 2.98502e+02 1.31522e+01 1.91848e-04 DD step 1783499 load imb.: force 26.2% Step Time Lambda 1783500 35670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97814e+03 1.24320e+04 3.09207e+01 6.72055e+01 -9.13575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51328e+04 -1.54645e+04 -1.26446e+05 3.15931e+04 -9.48534e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 7.02601e+01 1.96244e-04 DD step 1783999 load imb.: force 22.1% Step Time Lambda 1784000 35680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11167e+03 1.21263e+04 1.39918e+01 6.82371e+01 -9.17309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48288e+04 -1.52287e+04 -1.26468e+05 3.13981e+04 -9.50701e+04 Temperature Pressure (bar) Constr. rmsd 3.00338e+02 -5.60094e+00 2.08529e-04 DD step 1784499 load imb.: force 18.4% Step Time Lambda 1784500 35690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98988e+03 1.20801e+04 3.73823e+01 6.69796e+01 -9.10080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46753e+04 -1.53048e+04 -1.25814e+05 3.14467e+04 -9.43671e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 -5.95436e+00 1.97788e-04 DD step 1784999 load imb.: force 19.1% Step Time Lambda 1785000 35700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95195e+03 1.24344e+04 3.67720e+01 6.56554e+01 -9.14147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51553e+04 -1.53474e+04 -1.26429e+05 3.13144e+04 -9.51143e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 -7.67578e+01 1.92003e-04 DD step 1785499 load imb.: force 19.5% Step Time Lambda 1785500 35710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04921e+03 1.22282e+04 4.76431e+01 3.58822e+01 -9.12987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47989e+04 -1.51958e+04 -1.25932e+05 3.14196e+04 -9.45128e+04 Temperature Pressure (bar) Constr. rmsd 3.00544e+02 -1.13186e+02 1.98040e-04 DD step 1785999 load imb.: force 19.3% Step Time Lambda 1786000 35720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94716e+03 1.21354e+04 3.35028e+01 5.79209e+01 -9.09519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43787e+04 -1.51672e+04 -1.25324e+05 3.15001e+04 -9.38237e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 1.02779e+01 1.93801e-04 DD step 1786499 load imb.: force 20.8% Step Time Lambda 1786500 35730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13540e+03 1.22721e+04 4.93282e+01 5.81131e+01 -9.10856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48511e+04 -1.53009e+04 -1.25723e+05 3.10740e+04 -9.46485e+04 Temperature Pressure (bar) Constr. rmsd 2.97238e+02 1.42826e+01 2.07978e-04 DD step 1786999 load imb.: force 20.3% Step Time Lambda 1787000 35740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07585e+03 1.23232e+04 3.35271e+01 5.39678e+01 -9.11374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46944e+04 -1.52518e+04 -1.25597e+05 3.16938e+04 -9.39032e+04 Temperature Pressure (bar) Constr. rmsd 3.03166e+02 -2.98829e+01 1.87448e-04 DD step 1787499 load imb.: force 22.1% Step Time Lambda 1787500 35750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10322e+03 1.22216e+04 3.86193e+01 4.51204e+01 -9.10569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48237e+04 -1.53090e+04 -1.25781e+05 3.16160e+04 -9.41651e+04 Temperature Pressure (bar) Constr. rmsd 3.02422e+02 -1.39867e+02 1.98795e-04 DD step 1787999 load imb.: force 22.2% Step Time Lambda 1788000 35760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00344e+03 1.22535e+04 3.07728e+01 6.19410e+01 -9.15339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46795e+04 -1.52527e+04 -1.26116e+05 3.13744e+04 -9.47420e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 1.83809e+01 1.95619e-04 DD step 1788499 load imb.: force 20.7% Step Time Lambda 1788500 35770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90021e+03 1.24026e+04 3.75464e+01 4.39524e+01 -9.06758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55292e+04 -1.53018e+04 -1.26122e+05 3.17692e+04 -9.43533e+04 Temperature Pressure (bar) Constr. rmsd 3.03888e+02 -2.50097e+01 1.93372e-04 DD step 1788999 load imb.: force 21.7% Step Time Lambda 1789000 35780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97357e+03 1.24463e+04 4.22284e+01 5.25970e+01 -9.14767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54515e+04 -1.54190e+04 -1.26832e+05 3.10130e+04 -9.58194e+04 Temperature Pressure (bar) Constr. rmsd 2.96654e+02 -3.15101e+01 1.89839e-04 DD step 1789499 load imb.: force 22.1% Step Time Lambda 1789500 35790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09096e+03 1.22887e+04 4.49736e+01 7.00811e+01 -9.10679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47362e+04 -1.53625e+04 -1.25672e+05 3.15226e+04 -9.41493e+04 Temperature Pressure (bar) Constr. rmsd 3.01529e+02 4.65271e+01 1.96116e-04 DD step 1789999 load imb.: force 19.5% Step Time Lambda 1790000 35800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05540e+03 1.22500e+04 3.00513e+01 8.19380e+01 -9.10783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47186e+04 -1.51513e+04 -1.25531e+05 3.15554e+04 -9.39754e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 2.04063e+01 1.96703e-04 DD step 1790499 load imb.: force 19.9% Step Time Lambda 1790500 35810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85582e+03 1.23068e+04 2.05345e+01 5.16968e+01 -9.04081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56045e+04 -1.52882e+04 -1.26066e+05 3.17869e+04 -9.42791e+04 Temperature Pressure (bar) Constr. rmsd 3.04057e+02 1.67005e+02 2.04648e-04 DD step 1790999 load imb.: force 19.4% Step Time Lambda 1791000 35820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28135e+03 1.20369e+04 2.92176e+01 6.10337e+01 -9.18052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47590e+04 -1.51784e+04 -1.26334e+05 3.18537e+04 -9.44805e+04 Temperature Pressure (bar) Constr. rmsd 3.04696e+02 7.25851e+01 1.96388e-04 DD step 1791499 load imb.: force 22.3% Step Time Lambda 1791500 35830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23339e+03 1.19827e+04 2.93797e+01 8.10996e+01 -9.12875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49189e+04 -1.52428e+04 -1.26123e+05 3.14243e+04 -9.46984e+04 Temperature Pressure (bar) Constr. rmsd 3.00589e+02 1.05956e+02 2.03301e-04 DD step 1791999 load imb.: force 17.6% Step Time Lambda 1792000 35840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21316e+03 1.21642e+04 2.77377e+01 5.35078e+01 -9.14497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49785e+04 -1.52526e+04 -1.26222e+05 3.16068e+04 -9.46153e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 8.09626e+01 1.96786e-04 DD step 1792499 load imb.: force 20.2% Step Time Lambda 1792500 35850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18323e+03 1.23019e+04 3.90131e+01 4.95606e+01 -9.08726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48323e+04 -1.54474e+04 -1.25579e+05 3.17252e+04 -9.38534e+04 Temperature Pressure (bar) Constr. rmsd 3.03467e+02 -1.34259e+01 1.93065e-04 DD step 1792999 load imb.: force 24.5% Step Time Lambda 1793000 35860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09649e+03 1.23000e+04 4.77143e+01 6.49428e+01 -9.13481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46426e+04 -1.53206e+04 -1.25802e+05 3.08075e+04 -9.49946e+04 Temperature Pressure (bar) Constr. rmsd 2.94689e+02 4.11906e+01 1.92163e-04 DD step 1793499 load imb.: force 23.0% Step Time Lambda 1793500 35870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90261e+03 1.23187e+04 3.97392e+01 6.75465e+01 -9.11767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47384e+04 -1.52816e+04 -1.25868e+05 3.14134e+04 -9.44547e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 1.45292e+01 2.07747e-04 DD step 1793999 load imb.: force 21.0% Step Time Lambda 1794000 35880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05536e+03 1.21587e+04 4.49288e+01 6.25101e+01 -9.16059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44221e+04 -1.51611e+04 -1.25868e+05 3.19149e+04 -9.39527e+04 Temperature Pressure (bar) Constr. rmsd 3.05281e+02 6.35112e+01 1.97079e-04 DD step 1794499 load imb.: force 19.3% Step Time Lambda 1794500 35890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02705e+03 1.22650e+04 3.33252e+01 4.66809e+01 -9.08183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52384e+04 -1.52986e+04 -1.25983e+05 3.20478e+04 -9.39355e+04 Temperature Pressure (bar) Constr. rmsd 3.06553e+02 2.38805e+01 1.98654e-04 DD step 1794999 load imb.: force 22.7% Step Time Lambda 1795000 35900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92587e+03 1.22125e+04 4.03662e+01 5.73373e+01 -9.07979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50668e+04 -1.52001e+04 -1.25829e+05 3.19024e+04 -9.39264e+04 Temperature Pressure (bar) Constr. rmsd 3.05162e+02 4.60211e+01 2.09682e-04 DD step 1795499 load imb.: force 19.8% Step Time Lambda 1795500 35910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95978e+03 1.22920e+04 2.94068e+01 8.13882e+01 -9.10599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50993e+04 -1.53083e+04 -1.26105e+05 3.13061e+04 -9.47989e+04 Temperature Pressure (bar) Constr. rmsd 2.99458e+02 -9.82915e+01 1.95948e-04 DD step 1795999 load imb.: force 20.5% Step Time Lambda 1796000 35920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20733e+03 1.21682e+04 2.52390e+01 9.08452e+01 -9.08231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55548e+04 -1.53912e+04 -1.26278e+05 3.11466e+04 -9.51310e+04 Temperature Pressure (bar) Constr. rmsd 2.97932e+02 -1.17715e+01 1.90337e-04 DD step 1796499 load imb.: force 25.3% Step Time Lambda 1796500 35930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89857e+03 1.20700e+04 3.31141e+01 5.40129e+01 -9.11634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48993e+04 -1.51906e+04 -1.26198e+05 3.12486e+04 -9.49491e+04 Temperature Pressure (bar) Constr. rmsd 2.98908e+02 1.19978e+02 1.83610e-04 DD step 1796999 load imb.: force 24.9% Step Time Lambda 1797000 35940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03162e+03 1.21647e+04 4.27254e+01 5.50021e+01 -9.13670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47987e+04 -1.51038e+04 -1.25975e+05 3.08946e+04 -9.50809e+04 Temperature Pressure (bar) Constr. rmsd 2.95522e+02 6.24321e+01 1.96276e-04 DD step 1797499 load imb.: force 22.4% Step Time Lambda 1797500 35950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94686e+03 1.21065e+04 2.90737e+01 6.05513e+01 -9.07555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50889e+04 -1.52367e+04 -1.25938e+05 3.16230e+04 -9.43151e+04 Temperature Pressure (bar) Constr. rmsd 3.02490e+02 2.08249e+01 2.00464e-04 DD step 1797999 load imb.: force 25.8% Step Time Lambda 1798000 35960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80508e+03 1.19894e+04 3.34864e+01 5.62072e+01 -9.06566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47016e+04 -1.50607e+04 -1.25535e+05 3.13849e+04 -9.41498e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 -1.26585e+01 1.88076e-04 DD step 1798499 load imb.: force 21.3% Step Time Lambda 1798500 35970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17803e+03 1.21362e+04 3.17908e+01 6.66176e+01 -9.09513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46514e+04 -1.52773e+04 -1.25467e+05 3.16107e+04 -9.38566e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 -2.19223e+01 1.93904e-04 DD step 1798999 load imb.: force 24.6% Step Time Lambda 1799000 35980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99809e+03 1.22112e+04 3.56866e+01 6.71865e+01 -9.10934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51923e+04 -1.55054e+04 -1.26479e+05 3.18764e+04 -9.46025e+04 Temperature Pressure (bar) Constr. rmsd 3.04914e+02 4.65510e+01 2.04464e-04 DD step 1799499 load imb.: force 23.4% Step Time Lambda 1799500 35990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97732e+03 1.22485e+04 2.42532e+01 6.73840e+01 -9.12207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55290e+04 -1.52994e+04 -1.26732e+05 3.15174e+04 -9.52141e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 4.02128e+01 1.90346e-04 DD step 1799999 load imb.: force 24.7% Step Time Lambda 1800000 36000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18217e+03 1.23760e+04 4.35446e+01 5.72059e+01 -9.11092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50266e+04 -1.52491e+04 -1.25726e+05 3.17147e+04 -9.40112e+04 Temperature Pressure (bar) Constr. rmsd 3.03367e+02 7.04331e+01 1.88687e-04 DD step 1800499 load imb.: force 21.7% Step Time Lambda 1800500 36010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93319e+03 1.24545e+04 4.65524e+01 5.64001e+01 -9.07319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55492e+04 -1.54401e+04 -1.26231e+05 3.12946e+04 -9.49360e+04 Temperature Pressure (bar) Constr. rmsd 2.99348e+02 -3.05221e+00 1.94038e-04 DD step 1800999 load imb.: force 21.4% Step Time Lambda 1801000 36020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06843e+03 1.19472e+04 1.80820e+01 4.89005e+01 -9.11773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48143e+04 -1.52126e+04 -1.26122e+05 3.15996e+04 -9.45220e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 -3.91111e+01 1.87828e-04 Writing checkpoint, step 1801225 at Thu Nov 27 16:32:35 2014 DD step 1801499 load imb.: force 24.1% Step Time Lambda 1801500 36030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15853e+03 1.24501e+04 3.71784e+01 5.22900e+01 -9.12814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50716e+04 -1.54109e+04 -1.26066e+05 3.15227e+04 -9.45432e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 2.01895e+01 1.99601e-04 DD step 1801999 load imb.: force 19.8% Step Time Lambda 1802000 36040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05402e+03 1.19908e+04 3.95487e+01 6.99083e+01 -9.13980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38636e+04 -1.51767e+04 -1.25284e+05 3.13069e+04 -9.39771e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 -7.40111e+01 1.90222e-04 DD step 1802499 load imb.: force 18.8% Step Time Lambda 1802500 36050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02155e+03 1.24131e+04 2.88810e+01 6.57910e+01 -9.06458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53399e+04 -1.52181e+04 -1.25675e+05 3.14569e+04 -9.42177e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 -1.59506e+01 1.94659e-04 DD step 1802999 load imb.: force 19.1% Step Time Lambda 1803000 36060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22919e+03 1.22220e+04 2.11070e+01 6.74391e+01 -9.09462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47724e+04 -1.53160e+04 -1.25495e+05 3.12977e+04 -9.41972e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 2.13447e+01 1.94304e-04 DD step 1803499 load imb.: force 23.6% Step Time Lambda 1803500 36070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04576e+03 1.18936e+04 2.26371e+01 5.17741e+01 -9.17901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36139e+04 -1.50248e+04 -1.25415e+05 3.11767e+04 -9.42383e+04 Temperature Pressure (bar) Constr. rmsd 2.98221e+02 1.73025e+01 1.78311e-04 DD step 1803999 load imb.: force 27.5% Step Time Lambda 1804000 36080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15240e+03 1.23019e+04 4.68347e+01 6.11821e+01 -9.12548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49749e+04 -1.53437e+04 -1.26011e+05 3.14875e+04 -9.45236e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 2.24321e+01 1.93760e-04 DD step 1804499 load imb.: force 19.0% Step Time Lambda 1804500 36090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99630e+03 1.22216e+04 3.05398e+01 5.88781e+01 -9.16713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46861e+04 -1.53390e+04 -1.26389e+05 3.16465e+04 -9.47427e+04 Temperature Pressure (bar) Constr. rmsd 3.02714e+02 -5.87773e+01 1.98593e-04 DD step 1804999 load imb.: force 21.7% Step Time Lambda 1805000 36100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98172e+03 1.23417e+04 3.78189e+01 5.76644e+01 -9.07817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51046e+04 -1.52626e+04 -1.25730e+05 3.12468e+04 -9.44831e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 2.17848e+01 1.85976e-04 DD step 1805499 load imb.: force 23.1% Step Time Lambda 1805500 36110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14492e+03 1.22757e+04 2.65198e+01 5.45415e+01 -9.11417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50673e+04 -1.52869e+04 -1.25994e+05 3.15018e+04 -9.44925e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 -3.54751e+01 1.88312e-04 DD step 1805999 load imb.: force 25.5% Step Time Lambda 1806000 36120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30494e+03 1.23718e+04 2.96241e+01 4.92240e+01 -9.11014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53088e+04 -1.54201e+04 -1.26075e+05 3.13969e+04 -9.46779e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 8.98367e+01 1.99791e-04 DD step 1806499 load imb.: force 20.8% Step Time Lambda 1806500 36130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03381e+03 1.21971e+04 2.24557e+01 4.92696e+01 -9.01051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47438e+04 -1.51548e+04 -1.24701e+05 3.10564e+04 -9.36446e+04 Temperature Pressure (bar) Constr. rmsd 2.97070e+02 1.28318e+00 1.93920e-04 DD step 1806999 load imb.: force 25.5% Step Time Lambda 1807000 36140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91698e+03 1.24502e+04 2.09282e+01 7.32738e+01 -9.11672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50197e+04 -1.53754e+04 -1.26101e+05 3.15304e+04 -9.45705e+04 Temperature Pressure (bar) Constr. rmsd 3.01604e+02 2.37289e+01 1.87889e-04 DD step 1807499 load imb.: force 19.2% Step Time Lambda 1807500 36150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09047e+03 1.20596e+04 2.49854e+01 5.68910e+01 -9.12471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43524e+04 -1.51793e+04 -1.25547e+05 3.14909e+04 -9.40559e+04 Temperature Pressure (bar) Constr. rmsd 3.01226e+02 -2.16083e+01 1.87841e-04 DD step 1807999 load imb.: force 19.3% Step Time Lambda 1808000 36160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20376e+03 1.21330e+04 1.44558e+01 7.79187e+01 -9.06739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54829e+04 -1.52552e+04 -1.25983e+05 3.15146e+04 -9.44683e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 1.57075e+01 1.99556e-04 DD step 1808499 load imb.: force 25.6% Step Time Lambda 1808500 36170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26910e+03 1.21933e+04 2.40444e+01 5.38484e+01 -9.04931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46709e+04 -1.53340e+04 -1.24958e+05 3.19694e+04 -9.29883e+04 Temperature Pressure (bar) Constr. rmsd 3.05803e+02 7.16351e+01 2.13423e-04 DD step 1808999 load imb.: force 24.0% Step Time Lambda 1809000 36180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14782e+03 1.21401e+04 2.48846e+01 4.80729e+01 -9.14745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50813e+04 -1.53667e+04 -1.26562e+05 3.17890e+04 -9.47726e+04 Temperature Pressure (bar) Constr. rmsd 3.04077e+02 2.26734e+01 2.01706e-04 DD step 1809499 load imb.: force 22.1% Step Time Lambda 1809500 36190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13665e+03 1.23423e+04 3.58192e+01 5.53102e+01 -9.10186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49353e+04 -1.54417e+04 -1.25826e+05 3.17542e+04 -9.40713e+04 Temperature Pressure (bar) Constr. rmsd 3.03745e+02 6.67929e+01 1.86318e-04 DD step 1809999 load imb.: force 22.6% Step Time Lambda 1810000 36200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93057e+03 1.22408e+04 2.68264e+01 5.35114e+01 -9.11144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49553e+04 -1.53112e+04 -1.26129e+05 3.11930e+04 -9.49362e+04 Temperature Pressure (bar) Constr. rmsd 2.98376e+02 -6.40067e+01 1.94783e-04 DD step 1810499 load imb.: force 28.0% Step Time Lambda 1810500 36210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12347e+03 1.23974e+04 3.07820e+01 5.92213e+01 -9.11971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54287e+04 -1.54802e+04 -1.26495e+05 3.13945e+04 -9.51006e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 -6.34800e+01 1.96260e-04 DD step 1810999 load imb.: force 21.1% Step Time Lambda 1811000 36220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28936e+03 1.21090e+04 1.96803e+01 7.36626e+01 -9.09786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49335e+04 -1.52738e+04 -1.25694e+05 3.15035e+04 -9.41906e+04 Temperature Pressure (bar) Constr. rmsd 3.01347e+02 6.07443e+01 1.92895e-04 DD step 1811499 load imb.: force 30.3% Step Time Lambda 1811500 36230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00121e+03 1.22192e+04 2.21387e+01 6.91949e+01 -9.13579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53016e+04 -1.54312e+04 -1.26779e+05 3.10197e+04 -9.57592e+04 Temperature Pressure (bar) Constr. rmsd 2.96719e+02 -7.25253e+01 1.94137e-04 DD step 1811999 load imb.: force 21.2% Step Time Lambda 1812000 36240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07523e+03 1.24235e+04 4.32130e+01 3.99183e+01 -9.07531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53423e+04 -1.54807e+04 -1.25994e+05 3.13836e+04 -9.46106e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 -8.26478e+01 2.02474e-04 DD step 1812499 load imb.: force 24.2% Step Time Lambda 1812500 36250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24593e+03 1.23475e+04 2.38291e+01 7.70223e+01 -9.13227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52328e+04 -1.56123e+04 -1.26474e+05 3.16329e+04 -9.48406e+04 Temperature Pressure (bar) Constr. rmsd 3.02584e+02 -6.88227e+01 2.02479e-04 DD step 1812999 load imb.: force 19.3% Step Time Lambda 1813000 36260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05671e+03 1.20572e+04 1.52618e+01 5.45742e+01 -9.12068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49542e+04 -1.50583e+04 -1.26036e+05 3.08958e+04 -9.51398e+04 Temperature Pressure (bar) Constr. rmsd 2.95533e+02 1.93261e+01 2.02443e-04 DD step 1813499 load imb.: force 21.8% Step Time Lambda 1813500 36270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08652e+03 1.21679e+04 4.53206e+01 6.58984e+01 -9.08367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51094e+04 -1.53661e+04 -1.25946e+05 3.16983e+04 -9.42482e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 4.72066e+01 1.88879e-04 DD step 1813999 load imb.: force 24.6% Step Time Lambda 1814000 36280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92966e+03 1.21438e+04 1.60600e+01 7.85425e+01 -9.11809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46844e+04 -1.51194e+04 -1.25817e+05 3.20419e+04 -9.37747e+04 Temperature Pressure (bar) Constr. rmsd 3.06497e+02 -2.06036e+01 1.91089e-04 DD step 1814499 load imb.: force 19.1% Step Time Lambda 1814500 36290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14341e+03 1.20121e+04 3.26634e+01 6.55416e+01 -9.09729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45507e+04 -1.52605e+04 -1.25530e+05 3.12407e+04 -9.42897e+04 Temperature Pressure (bar) Constr. rmsd 2.98832e+02 7.74369e+01 1.96951e-04 DD step 1814999 load imb.: force 26.5% Step Time Lambda 1815000 36300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05148e+03 1.20252e+04 2.10403e+01 7.61163e+01 -9.11411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56389e+04 -1.52888e+04 -1.26895e+05 3.11964e+04 -9.56986e+04 Temperature Pressure (bar) Constr. rmsd 2.98409e+02 8.17075e+01 1.89042e-04 DD step 1815499 load imb.: force 21.8% Step Time Lambda 1815500 36310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98556e+03 1.21034e+04 2.81350e+01 6.69246e+01 -9.08090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47813e+04 -1.52078e+04 -1.25614e+05 3.13430e+04 -9.42710e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 9.09599e+01 1.98307e-04 DD step 1815999 load imb.: force 21.8% Step Time Lambda 1816000 36320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15546e+03 1.21684e+04 3.41720e+01 7.04811e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44291e+04 -1.52321e+04 -1.25466e+05 3.16600e+04 -9.38065e+04 Temperature Pressure (bar) Constr. rmsd 3.02843e+02 -5.01958e+01 1.98464e-04 DD step 1816499 load imb.: force 22.1% Step Time Lambda 1816500 36330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21764e+03 1.20210e+04 3.12726e+01 6.36903e+01 -9.08433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42051e+04 -1.51733e+04 -1.24888e+05 3.13348e+04 -9.35533e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 -4.36581e+01 2.02126e-04 DD step 1816999 load imb.: force 20.6% Step Time Lambda 1817000 36340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18221e+03 1.22762e+04 2.94898e+01 7.62459e+01 -9.15282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48449e+04 -1.52909e+04 -1.26100e+05 3.14532e+04 -9.46467e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 2.73215e+01 2.05586e-04 DD step 1817499 load imb.: force 19.3% Step Time Lambda 1817500 36350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15801e+03 1.23764e+04 4.00201e+01 5.73354e+01 -9.15679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49095e+04 -1.53764e+04 -1.26222e+05 3.10782e+04 -9.51438e+04 Temperature Pressure (bar) Constr. rmsd 2.97279e+02 -6.13375e+01 1.86843e-04 DD step 1817999 load imb.: force 19.9% Step Time Lambda 1818000 36360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16670e+03 1.21798e+04 3.83923e+01 6.41340e+01 -9.08064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46658e+04 -1.54428e+04 -1.25466e+05 3.10088e+04 -9.44571e+04 Temperature Pressure (bar) Constr. rmsd 2.96615e+02 -8.68206e+01 1.99628e-04 DD step 1818499 load imb.: force 22.3% Step Time Lambda 1818500 36370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30540e+03 1.21945e+04 4.22908e+01 5.47094e+01 -9.08789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47083e+04 -1.53656e+04 -1.25356e+05 3.16966e+04 -9.36593e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 -5.32062e+01 1.96863e-04 DD step 1818999 load imb.: force 20.8% Step Time Lambda 1819000 36380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41048e+03 1.23191e+04 4.04035e+01 4.53578e+01 -9.15374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48582e+04 -1.54690e+04 -1.26049e+05 3.15354e+04 -9.45140e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 -3.40928e+01 1.88313e-04 DD step 1819499 load imb.: force 19.8% Step Time Lambda 1819500 36390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24313e+03 1.20056e+04 3.26589e+01 5.76615e+01 -9.08505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43937e+04 -1.52530e+04 -1.25158e+05 3.18858e+04 -9.32724e+04 Temperature Pressure (bar) Constr. rmsd 3.05003e+02 3.08146e+01 2.05166e-04 DD step 1819999 load imb.: force 22.3% Step Time Lambda 1820000 36400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03091e+03 1.21142e+04 3.06603e+01 4.92706e+01 -9.05504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42982e+04 -1.53452e+04 -1.24969e+05 3.07394e+04 -9.42293e+04 Temperature Pressure (bar) Constr. rmsd 2.94038e+02 5.51211e+01 1.92037e-04 DD step 1820499 load imb.: force 17.4% Step Time Lambda 1820500 36410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19016e+03 1.23594e+04 2.55449e+01 6.51145e+01 -9.10613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49645e+04 -1.53371e+04 -1.25723e+05 3.09991e+04 -9.47237e+04 Temperature Pressure (bar) Constr. rmsd 2.96521e+02 2.75887e+01 1.97018e-04 DD step 1820999 load imb.: force 18.7% Step Time Lambda 1821000 36420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99097e+03 1.20345e+04 3.34225e+01 6.59759e+01 -9.08205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50465e+04 -1.51288e+04 -1.25871e+05 3.15185e+04 -9.43524e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 -3.45730e+01 1.93735e-04 DD step 1821499 load imb.: force 20.0% Step Time Lambda 1821500 36430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18852e+03 1.22716e+04 2.43184e+01 7.52347e+01 -9.10384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40636e+04 -1.52186e+04 -1.24761e+05 3.11632e+04 -9.35978e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 -2.38903e+01 2.00923e-04 DD step 1821999 load imb.: force 22.5% Step Time Lambda 1822000 36440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16651e+03 1.21492e+04 3.03341e+01 6.60119e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51464e+04 -1.51130e+04 -1.26038e+05 3.11724e+04 -9.48655e+04 Temperature Pressure (bar) Constr. rmsd 2.98179e+02 2.78515e+01 1.94497e-04 DD step 1822499 load imb.: force 19.0% Step Time Lambda 1822500 36450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99128e+03 1.22844e+04 3.72111e+01 4.85919e+01 -9.13830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47098e+04 -1.53053e+04 -1.26037e+05 3.15996e+04 -9.44370e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 -7.35577e+01 1.95196e-04 DD step 1822999 load imb.: force 23.1% Step Time Lambda 1823000 36460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06672e+03 1.23066e+04 3.46098e+01 7.61385e+01 -9.14721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52292e+04 -1.53605e+04 -1.26578e+05 3.15778e+04 -9.50000e+04 Temperature Pressure (bar) Constr. rmsd 3.02057e+02 -3.75513e+01 2.00504e-04 DD step 1823499 load imb.: force 22.8% Step Time Lambda 1823500 36470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12836e+03 1.21797e+04 2.65782e+01 6.32676e+01 -9.11885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50629e+04 -1.53290e+04 -1.26182e+05 3.15815e+04 -9.46010e+04 Temperature Pressure (bar) Constr. rmsd 3.02093e+02 -1.90194e+00 1.92812e-04 DD step 1823999 load imb.: force 22.7% Step Time Lambda 1824000 36480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98378e+03 1.22560e+04 3.34334e+01 4.29888e+01 -9.10412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47434e+04 -1.52209e+04 -1.25689e+05 3.13256e+04 -9.43637e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 1.16966e+01 1.90665e-04 DD step 1824499 load imb.: force 25.4% Step Time Lambda 1824500 36490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01422e+03 1.21334e+04 2.64517e+01 8.31089e+01 -9.11056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47150e+04 -1.51924e+04 -1.25756e+05 3.14778e+04 -9.42780e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 3.39439e+01 1.92489e-04 DD step 1824999 load imb.: force 19.7% Step Time Lambda 1825000 36500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94390e+03 1.23868e+04 3.61816e+01 4.67442e+01 -9.12684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48174e+04 -1.53777e+04 -1.26050e+05 3.19314e+04 -9.41185e+04 Temperature Pressure (bar) Constr. rmsd 3.05440e+02 7.85828e+01 1.99048e-04 DD step 1825499 load imb.: force 19.4% Step Time Lambda 1825500 36510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96908e+03 1.23809e+04 2.77136e+01 3.54254e+01 -9.09806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50008e+04 -1.53554e+04 -1.25924e+05 3.12767e+04 -9.46470e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -4.15654e+01 1.97849e-04 DD step 1825999 load imb.: force 22.0% Step Time Lambda 1826000 36520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18005e+03 1.22569e+04 2.99979e+01 7.36816e+01 -9.08422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47496e+04 -1.53444e+04 -1.25396e+05 3.16890e+04 -9.37065e+04 Temperature Pressure (bar) Constr. rmsd 3.03121e+02 2.25791e+01 2.04050e-04 DD step 1826499 load imb.: force 21.2% Step Time Lambda 1826500 36530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04138e+03 1.21472e+04 2.84096e+01 6.76376e+01 -9.10094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48748e+04 -1.52961e+04 -1.25896e+05 3.07506e+04 -9.51450e+04 Temperature Pressure (bar) Constr. rmsd 2.94145e+02 7.64251e+00 1.75928e-04 DD step 1826999 load imb.: force 19.9% Step Time Lambda 1827000 36540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15739e+03 1.22036e+04 2.93320e+01 7.05566e+01 -9.09412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42166e+04 -1.54127e+04 -1.25110e+05 3.13532e+04 -9.37565e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 -1.03982e+02 1.91941e-04 DD step 1827499 load imb.: force 21.2% Step Time Lambda 1827500 36550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06076e+03 1.22633e+04 3.41200e+01 5.96119e+01 -9.13334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53120e+04 -1.52869e+04 -1.26514e+05 3.12314e+04 -9.52830e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 1.11022e+02 2.09707e-04 DD step 1827999 load imb.: force 23.7% Step Time Lambda 1828000 36560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05180e+03 1.23177e+04 2.68249e+01 7.02282e+01 -9.09546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43429e+04 -1.53128e+04 -1.25144e+05 3.13027e+04 -9.38410e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 -4.39706e+00 2.02601e-04 DD step 1828499 load imb.: force 20.4% Step Time Lambda 1828500 36570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21356e+03 1.20479e+04 3.34794e+01 5.61407e+01 -9.14825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41505e+04 -1.51586e+04 -1.25440e+05 3.13382e+04 -9.41023e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 -7.96114e+01 1.99909e-04 DD step 1828999 load imb.: force 19.6% Step Time Lambda 1829000 36580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16013e+03 1.22518e+04 2.95562e+01 5.25378e+01 -9.12752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44846e+04 -1.53082e+04 -1.25574e+05 3.10826e+04 -9.44914e+04 Temperature Pressure (bar) Constr. rmsd 2.97320e+02 3.75769e+01 1.98668e-04 DD step 1829499 load imb.: force 18.6% Step Time Lambda 1829500 36590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06450e+03 1.21442e+04 3.30560e+01 5.04669e+01 -9.16510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43700e+04 -1.52179e+04 -1.25947e+05 3.14195e+04 -9.45273e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 9.08231e+00 1.92880e-04 DD step 1829999 load imb.: force 19.0% Step Time Lambda 1830000 36600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13402e+03 1.23486e+04 2.33582e+01 7.77133e+01 -9.10066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49806e+04 -1.54015e+04 -1.25805e+05 3.17113e+04 -9.40936e+04 Temperature Pressure (bar) Constr. rmsd 3.03334e+02 -5.49101e+01 1.91950e-04 DD step 1830499 load imb.: force 19.5% Step Time Lambda 1830500 36610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99811e+03 1.23382e+04 3.81428e+01 7.08380e+01 -9.10167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51372e+04 -1.52483e+04 -1.25957e+05 3.14829e+04 -9.44740e+04 Temperature Pressure (bar) Constr. rmsd 3.01149e+02 3.32708e+01 1.95023e-04 DD step 1830999 load imb.: force 24.4% Step Time Lambda 1831000 36620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04303e+03 1.22400e+04 2.25710e+01 6.37836e+01 -9.07757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51278e+04 -1.52494e+04 -1.25784e+05 3.16187e+04 -9.41649e+04 Temperature Pressure (bar) Constr. rmsd 3.02448e+02 1.00945e+01 1.96725e-04 DD step 1831499 load imb.: force 20.4% Step Time Lambda 1831500 36630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97086e+03 1.23599e+04 1.98382e+01 5.70715e+01 -9.13080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48373e+04 -1.52620e+04 -1.26000e+05 3.13519e+04 -9.46477e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 -6.04433e+01 2.02594e-04 DD step 1831999 load imb.: force 18.6% Step Time Lambda 1832000 36640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90480e+03 1.24098e+04 1.78390e+01 6.19831e+01 -9.10372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55298e+04 -1.52347e+04 -1.26407e+05 3.11292e+04 -9.52780e+04 Temperature Pressure (bar) Constr. rmsd 2.97766e+02 7.32089e+01 2.00140e-04 DD step 1832499 load imb.: force 23.3% Step Time Lambda 1832500 36650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74206e+03 1.22001e+04 3.01855e+01 6.02497e+01 -9.05669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48606e+04 -1.50282e+04 -1.25423e+05 3.09076e+04 -9.45155e+04 Temperature Pressure (bar) Constr. rmsd 2.95646e+02 1.63860e+01 2.02641e-04 DD step 1832999 load imb.: force 23.2% Step Time Lambda 1833000 36660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98904e+03 1.22835e+04 3.84886e+01 6.60780e+01 -9.15146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46821e+04 -1.52594e+04 -1.26079e+05 3.15259e+04 -9.45531e+04 Temperature Pressure (bar) Constr. rmsd 3.01561e+02 1.36499e+01 1.87269e-04 DD step 1833499 load imb.: force 20.0% Step Time Lambda 1833500 36670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96312e+03 1.23997e+04 3.87441e+01 6.33276e+01 -9.12724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51218e+04 -1.52751e+04 -1.26204e+05 3.13296e+04 -9.48748e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 1.62178e+01 1.89548e-04 DD step 1833999 load imb.: force 18.6% Step Time Lambda 1834000 36680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91370e+03 1.24231e+04 2.86250e+01 5.54060e+01 -9.01413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55719e+04 -1.54016e+04 -1.25694e+05 3.17106e+04 -9.39834e+04 Temperature Pressure (bar) Constr. rmsd 3.03328e+02 6.39170e+00 1.91313e-04 DD step 1834499 load imb.: force 17.2% Step Time Lambda 1834500 36690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02257e+03 1.22680e+04 1.83284e+01 5.80632e+01 -9.11030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43753e+04 -1.52356e+04 -1.25347e+05 3.18191e+04 -9.35278e+04 Temperature Pressure (bar) Constr. rmsd 3.04366e+02 -4.71706e+01 2.06313e-04 DD step 1834999 load imb.: force 21.3% Step Time Lambda 1835000 36700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14853e+03 1.23102e+04 3.43302e+01 7.90070e+01 -9.14633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52221e+04 -1.53102e+04 -1.26423e+05 3.13762e+04 -9.50473e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 8.15321e+01 1.92844e-04 DD step 1835499 load imb.: force 24.9% Step Time Lambda 1835500 36710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17896e+03 1.23713e+04 3.01096e+01 6.50879e+01 -9.11958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52268e+04 -1.53590e+04 -1.26136e+05 3.11185e+04 -9.50177e+04 Temperature Pressure (bar) Constr. rmsd 2.97664e+02 -1.88990e+01 1.97077e-04 DD step 1835999 load imb.: force 20.3% Step Time Lambda 1836000 36720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18298e+03 1.19148e+04 2.96483e+01 7.78910e+01 -9.10024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44469e+04 -1.51545e+04 -1.25398e+05 3.16427e+04 -9.37557e+04 Temperature Pressure (bar) Constr. rmsd 3.02678e+02 -3.22734e+01 2.00317e-04 DD step 1836499 load imb.: force 21.0% Step Time Lambda 1836500 36730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14048e+03 1.23105e+04 3.73827e+01 5.71573e+01 -9.09545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48986e+04 -1.52920e+04 -1.25600e+05 3.12739e+04 -9.43256e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 2.76594e+01 2.12115e-04 DD step 1836999 load imb.: force 25.2% Step Time Lambda 1837000 36740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08154e+03 1.23398e+04 3.26010e+01 5.46995e+01 -9.14633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48467e+04 -1.53239e+04 -1.26125e+05 3.09597e+04 -9.51655e+04 Temperature Pressure (bar) Constr. rmsd 2.96145e+02 4.02353e+01 1.93126e-04 DD step 1837499 load imb.: force 19.3% Step Time Lambda 1837500 36750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03374e+03 1.21897e+04 2.97853e+01 6.28003e+01 -9.14026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43995e+04 -1.53073e+04 -1.25793e+05 3.15670e+04 -9.42263e+04 Temperature Pressure (bar) Constr. rmsd 3.01953e+02 1.84778e+00 2.01679e-04 DD step 1837999 load imb.: force 19.4% Step Time Lambda 1838000 36760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11331e+03 1.21790e+04 1.76165e+01 4.92351e+01 -9.07822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42547e+04 -1.52630e+04 -1.24941e+05 3.14408e+04 -9.35000e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 -1.11939e+01 1.95645e-04 DD step 1838499 load imb.: force 18.0% Step Time Lambda 1838500 36770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04538e+03 1.20475e+04 3.30087e+01 5.23680e+01 -9.12953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40743e+04 -1.50792e+04 -1.25271e+05 3.18307e+04 -9.34399e+04 Temperature Pressure (bar) Constr. rmsd 3.04476e+02 1.10623e+01 2.11074e-04 DD step 1838999 load imb.: force 19.6% Step Time Lambda 1839000 36780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10653e+03 1.22272e+04 1.92031e+01 6.52020e+01 -9.10514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.52725e+04 -1.25798e+05 3.15622e+04 -9.42357e+04 Temperature Pressure (bar) Constr. rmsd 3.01908e+02 7.27889e+01 2.05264e-04 DD step 1839499 load imb.: force 26.7% Step Time Lambda 1839500 36790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06926e+03 1.21319e+04 2.63416e+01 5.40105e+01 -9.04717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47672e+04 -1.53306e+04 -1.25288e+05 3.17208e+04 -9.35672e+04 Temperature Pressure (bar) Constr. rmsd 3.03425e+02 7.97674e+00 2.01448e-04 DD step 1839999 load imb.: force 20.1% Step Time Lambda 1840000 36800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16117e+03 1.22740e+04 4.29707e+01 6.18589e+01 -9.17899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48342e+04 -1.53156e+04 -1.26400e+05 3.17130e+04 -9.46867e+04 Temperature Pressure (bar) Constr. rmsd 3.03350e+02 -1.22511e+02 1.98061e-04 DD step 1840499 load imb.: force 24.3% Step Time Lambda 1840500 36810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09515e+03 1.21515e+04 2.43632e+01 7.11175e+01 -9.12533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51276e+04 -1.53208e+04 -1.26360e+05 3.14456e+04 -9.49140e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 -1.05864e+01 1.97348e-04 DD step 1840999 load imb.: force 22.1% Step Time Lambda 1841000 36820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13467e+03 1.22662e+04 2.66867e+01 7.99585e+01 -9.11091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43397e+04 -1.52781e+04 -1.25219e+05 3.12230e+04 -9.39964e+04 Temperature Pressure (bar) Constr. rmsd 2.98663e+02 -4.48766e+01 1.97676e-04 DD step 1841499 load imb.: force 18.0% Step Time Lambda 1841500 36830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04079e+03 1.22344e+04 4.41554e+01 7.94612e+01 -9.13616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48250e+04 -1.52551e+04 -1.26043e+05 3.16115e+04 -9.44314e+04 Temperature Pressure (bar) Constr. rmsd 3.02379e+02 -8.18382e+01 1.95575e-04 DD step 1841999 load imb.: force 19.1% Step Time Lambda 1842000 36840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00255e+03 1.22569e+04 2.24896e+01 6.91070e+01 -9.11715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44947e+04 -1.54205e+04 -1.25736e+05 3.06991e+04 -9.50365e+04 Temperature Pressure (bar) Constr. rmsd 2.93652e+02 1.65920e+01 1.97271e-04 DD step 1842499 load imb.: force 22.0% Step Time Lambda 1842500 36850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96215e+03 1.22250e+04 5.63164e+01 7.05404e+01 -9.07103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51826e+04 -1.54074e+04 -1.25986e+05 3.16829e+04 -9.43035e+04 Temperature Pressure (bar) Constr. rmsd 3.03062e+02 6.36750e+01 2.11255e-04 DD step 1842999 load imb.: force 22.1% Step Time Lambda 1843000 36860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10920e+03 1.21285e+04 6.17447e+01 5.59074e+01 -9.12119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47688e+04 -1.52005e+04 -1.25826e+05 3.19846e+04 -9.38411e+04 Temperature Pressure (bar) Constr. rmsd 3.05949e+02 7.40878e+01 2.00379e-04 DD step 1843499 load imb.: force 21.3% Step Time Lambda 1843500 36870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05631e+03 1.20785e+04 3.99626e+01 5.10203e+01 -9.13959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42294e+04 -1.52023e+04 -1.25602e+05 3.14327e+04 -9.41691e+04 Temperature Pressure (bar) Constr. rmsd 3.00669e+02 8.87682e+01 1.94835e-04 DD step 1843999 load imb.: force 25.3% Step Time Lambda 1844000 36880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98559e+03 1.22058e+04 3.31572e+01 3.99763e+01 -9.17008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.53174e+04 -1.26646e+05 3.17407e+04 -9.49051e+04 Temperature Pressure (bar) Constr. rmsd 3.03615e+02 1.11249e+02 1.98523e-04 DD step 1844499 load imb.: force 21.6% Step Time Lambda 1844500 36890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04565e+03 1.22765e+04 4.35540e+01 5.41956e+01 -9.11918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47264e+04 -1.52413e+04 -1.25740e+05 3.13621e+04 -9.43776e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 2.97551e+01 1.91522e-04 DD step 1844999 load imb.: force 19.8% Step Time Lambda 1845000 36900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86525e+03 1.22962e+04 4.22337e+01 4.65549e+01 -9.17233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45826e+04 -1.52174e+04 -1.26273e+05 3.17009e+04 -9.45722e+04 Temperature Pressure (bar) Constr. rmsd 3.03234e+02 -1.30638e+02 1.95822e-04 DD step 1845499 load imb.: force 20.1% Step Time Lambda 1845500 36910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16543e+03 1.21446e+04 4.32036e+01 6.72807e+01 -9.17642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45350e+04 -1.53129e+04 -1.26192e+05 3.10731e+04 -9.51185e+04 Temperature Pressure (bar) Constr. rmsd 2.97229e+02 -1.08863e+02 1.94247e-04 DD step 1845999 load imb.: force 23.8% Step Time Lambda 1846000 36920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81956e+03 1.20721e+04 2.71075e+01 4.66021e+01 -9.11689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45790e+04 -1.51812e+04 -1.25964e+05 3.07657e+04 -9.51981e+04 Temperature Pressure (bar) Constr. rmsd 2.94289e+02 -4.11193e+01 1.83894e-04 DD step 1846499 load imb.: force 24.5% Step Time Lambda 1846500 36930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76563e+03 1.23059e+04 3.66251e+01 5.01705e+01 -9.07977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46119e+04 -1.50897e+04 -1.25341e+05 3.09317e+04 -9.44092e+04 Temperature Pressure (bar) Constr. rmsd 2.95877e+02 3.29738e+01 1.92735e-04 DD step 1846999 load imb.: force 23.0% Step Time Lambda 1847000 36940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02500e+03 1.23034e+04 3.32692e+01 8.64020e+01 -9.10513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50998e+04 -1.52284e+04 -1.25931e+05 3.12823e+04 -9.46491e+04 Temperature Pressure (bar) Constr. rmsd 2.99230e+02 -6.96324e+01 1.98366e-04 DD step 1847499 load imb.: force 22.6% Step Time Lambda 1847500 36950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08878e+03 1.19169e+04 3.59806e+01 5.64011e+01 -9.14637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43757e+04 -1.51170e+04 -1.25858e+05 3.14410e+04 -9.44174e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 -1.78904e+00 1.96024e-04 DD step 1847999 load imb.: force 22.7% Step Time Lambda 1848000 36960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98562e+03 1.22600e+04 2.74126e+01 6.47837e+01 -9.11796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53264e+04 -1.54187e+04 -1.26587e+05 3.13612e+04 -9.52256e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 4.00286e+00 1.98504e-04 DD step 1848499 load imb.: force 19.4% Step Time Lambda 1848500 36970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09649e+03 1.23211e+04 2.98384e+01 5.76668e+01 -9.09485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53133e+04 -1.53662e+04 -1.26123e+05 3.13098e+04 -9.48131e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 1.55401e+01 1.90135e-04 DD step 1848999 load imb.: force 22.9% Step Time Lambda 1849000 36980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07236e+03 1.23196e+04 2.45641e+01 6.29008e+01 -9.13340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52961e+04 -1.53471e+04 -1.26498e+05 3.11009e+04 -9.53969e+04 Temperature Pressure (bar) Constr. rmsd 2.97495e+02 5.61855e+01 2.01962e-04 DD step 1849499 load imb.: force 17.1% Step Time Lambda 1849500 36990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09748e+03 1.23054e+04 3.89309e+01 5.06667e+01 -9.16558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50241e+04 -1.53366e+04 -1.26524e+05 3.12804e+04 -9.52437e+04 Temperature Pressure (bar) Constr. rmsd 2.99212e+02 -2.53083e+01 1.93217e-04 DD step 1849999 load imb.: force 18.9% Step Time Lambda 1850000 37000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05470e+03 1.22396e+04 3.47245e+01 7.52039e+01 -9.07609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49997e+04 -1.53803e+04 -1.25737e+05 3.13163e+04 -9.44203e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 -3.25662e+01 1.91897e-04 DD step 1850499 load imb.: force 18.7% Step Time Lambda 1850500 37010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08402e+03 1.21770e+04 2.47621e+01 5.94924e+01 -9.14533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48751e+04 -1.53714e+04 -1.26354e+05 3.13128e+04 -9.50417e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 -7.26042e+01 1.96414e-04 DD step 1850999 load imb.: force 22.0% Step Time Lambda 1851000 37020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98926e+03 1.22730e+04 4.16270e+01 6.30502e+01 -9.08721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49809e+04 -1.52705e+04 -1.25756e+05 3.12542e+04 -9.45023e+04 Temperature Pressure (bar) Constr. rmsd 2.98961e+02 9.55148e+01 2.04353e-04 DD step 1851499 load imb.: force 20.4% Step Time Lambda 1851500 37030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00789e+03 1.20976e+04 2.52321e+01 6.07023e+01 -9.10876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45164e+04 -1.52855e+04 -1.25698e+05 3.13499e+04 -9.43482e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 -2.33393e+01 2.01041e-04 DD step 1851999 load imb.: force 19.2% Step Time Lambda 1852000 37040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92514e+03 1.22066e+04 3.15282e+01 7.00276e+01 -9.17074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47386e+04 -1.53065e+04 -1.26519e+05 3.17482e+04 -9.47711e+04 Temperature Pressure (bar) Constr. rmsd 3.03687e+02 -9.21783e+01 2.00468e-04 DD step 1852499 load imb.: force 22.4% Step Time Lambda 1852500 37050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94684e+03 1.22012e+04 2.39344e+01 6.55589e+01 -9.14456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46994e+04 -1.52264e+04 -1.26134e+05 3.13522e+04 -9.47816e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 -3.56740e+00 1.80096e-04 DD step 1852999 load imb.: force 19.5% Step Time Lambda 1853000 37060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20585e+03 1.21585e+04 3.22964e+01 4.77098e+01 -9.16308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45918e+04 -1.53784e+04 -1.26157e+05 3.12048e+04 -9.49519e+04 Temperature Pressure (bar) Constr. rmsd 2.98489e+02 -2.44298e+01 1.84297e-04 DD step 1853499 load imb.: force 20.2% Step Time Lambda 1853500 37070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02993e+03 1.24714e+04 2.83969e+01 5.81003e+01 -9.14231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48986e+04 -1.53820e+04 -1.26116e+05 3.09134e+04 -9.52025e+04 Temperature Pressure (bar) Constr. rmsd 2.95702e+02 -4.94343e+01 1.94124e-04 DD step 1853999 load imb.: force 19.8% Step Time Lambda 1854000 37080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08675e+03 1.19658e+04 2.63139e+01 6.34854e+01 -9.16133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45240e+04 -1.51419e+04 -1.26137e+05 3.14946e+04 -9.46422e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 -7.29215e+01 1.86953e-04 DD step 1854499 load imb.: force 18.7% Step Time Lambda 1854500 37090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12963e+03 1.23047e+04 3.32607e+01 5.82044e+01 -9.15896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49720e+04 -1.53521e+04 -1.26388e+05 3.13763e+04 -9.50115e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 3.07210e+01 1.97406e-04 DD step 1854999 load imb.: force 20.0% Step Time Lambda 1855000 37100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85128e+03 1.23923e+04 1.88348e+01 4.88323e+01 -9.08040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49857e+04 -1.52500e+04 -1.25728e+05 3.17743e+04 -9.39541e+04 Temperature Pressure (bar) Constr. rmsd 3.03936e+02 1.51780e+01 2.11247e-04 DD step 1855499 load imb.: force 19.7% Step Time Lambda 1855500 37110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88547e+03 1.22043e+04 1.68337e+01 5.89489e+01 -9.08041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45933e+04 -1.52648e+04 -1.25497e+05 3.19701e+04 -9.35266e+04 Temperature Pressure (bar) Constr. rmsd 3.05809e+02 8.88107e+01 2.10754e-04 DD step 1855999 load imb.: force 16.9% Step Time Lambda 1856000 37120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11723e+03 1.20716e+04 2.03312e+01 6.67146e+01 -9.13504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45740e+04 -1.52793e+04 -1.25928e+05 3.13483e+04 -9.45795e+04 Temperature Pressure (bar) Constr. rmsd 2.99861e+02 -2.19435e+01 2.06624e-04 DD step 1856499 load imb.: force 19.6% Step Time Lambda 1856500 37130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18537e+03 1.22122e+04 2.95646e+01 8.70934e+01 -9.16439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46656e+04 -1.52096e+04 -1.26005e+05 3.17389e+04 -9.42658e+04 Temperature Pressure (bar) Constr. rmsd 3.03599e+02 -9.46178e+01 2.04579e-04 DD step 1856999 load imb.: force 19.0% Step Time Lambda 1857000 37140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14413e+03 1.21336e+04 1.94516e+01 6.71180e+01 -9.14454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45135e+04 -1.52814e+04 -1.25876e+05 3.11848e+04 -9.46913e+04 Temperature Pressure (bar) Constr. rmsd 2.98298e+02 -1.03289e+01 1.91410e-04 DD step 1857499 load imb.: force 24.4% Step Time Lambda 1857500 37150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15468e+03 1.21097e+04 3.93910e+01 5.02205e+01 -9.10425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49700e+04 -1.52517e+04 -1.25910e+05 3.15162e+04 -9.43940e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 -1.37097e+02 1.93471e-04 DD step 1857999 load imb.: force 17.3% Step Time Lambda 1858000 37160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99301e+03 1.23406e+04 2.81950e+01 4.01194e+01 -9.08917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50865e+04 -1.54416e+04 -1.26018e+05 3.07944e+04 -9.52234e+04 Temperature Pressure (bar) Constr. rmsd 2.94563e+02 -1.73964e+01 1.98867e-04 DD step 1858499 load imb.: force 20.0% Step Time Lambda 1858500 37170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90347e+03 1.22762e+04 3.73881e+01 5.73156e+01 -9.11705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46801e+04 -1.52758e+04 -1.25852e+05 3.18937e+04 -9.39583e+04 Temperature Pressure (bar) Constr. rmsd 3.05079e+02 -4.50848e+01 2.07132e-04 DD step 1858999 load imb.: force 19.8% Step Time Lambda 1859000 37180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10409e+03 1.21239e+04 2.91501e+01 4.10643e+01 -9.09507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43144e+04 -1.52211e+04 -1.25188e+05 3.10281e+04 -9.41598e+04 Temperature Pressure (bar) Constr. rmsd 2.96799e+02 2.63899e+01 1.89195e-04 DD step 1859499 load imb.: force 21.0% Step Time Lambda 1859500 37190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16079e+03 1.21601e+04 3.39978e+01 5.25363e+01 -9.13572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44501e+04 -1.53157e+04 -1.25716e+05 3.12989e+04 -9.44167e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 5.28171e+00 1.94259e-04 DD step 1859999 load imb.: force 18.5% Step Time Lambda 1860000 37200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02679e+03 1.23056e+04 2.31221e+01 6.93859e+01 -9.08555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53182e+04 -1.52754e+04 -1.26024e+05 3.15441e+04 -9.44800e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 1.46588e+01 1.93648e-04 DD step 1860499 load imb.: force 19.6% Step Time Lambda 1860500 37210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10533e+03 1.21371e+04 3.55016e+01 6.75437e+01 -9.06516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49798e+04 -1.53105e+04 -1.25596e+05 3.13188e+04 -9.42777e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 5.14713e+00 1.91885e-04 DD step 1860999 load imb.: force 23.1% Step Time Lambda 1861000 37220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07594e+03 1.20906e+04 2.76093e+01 5.79418e+01 -9.12342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45180e+04 -1.51995e+04 -1.25700e+05 3.12600e+04 -9.44396e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 4.26009e+01 1.94654e-04 DD step 1861499 load imb.: force 24.0% Step Time Lambda 1861500 37230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11907e+03 1.21249e+04 1.98406e+01 7.68649e+01 -9.16016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35721e+04 -1.51178e+04 -1.24951e+05 3.16886e+04 -9.32622e+04 Temperature Pressure (bar) Constr. rmsd 3.03117e+02 -1.97364e+01 1.90051e-04 DD step 1861999 load imb.: force 18.8% Step Time Lambda 1862000 37240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10918e+03 1.22152e+04 2.40114e+01 7.25556e+01 -9.12431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44401e+04 -1.51212e+04 -1.25383e+05 3.13805e+04 -9.40029e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 5.78056e+00 1.86760e-04 DD step 1862499 load imb.: force 16.7% Step Time Lambda 1862500 37250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09594e+03 1.22456e+04 2.91986e+01 5.86130e+01 -9.16044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45884e+04 -1.53890e+04 -1.26152e+05 3.13619e+04 -9.47905e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 -7.75865e+01 1.93994e-04 DD step 1862999 load imb.: force 27.2% Step Time Lambda 1863000 37260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09522e+03 1.21217e+04 3.50090e+01 5.93922e+01 -9.12448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47705e+04 -1.53177e+04 -1.26022e+05 3.13016e+04 -9.47201e+04 Temperature Pressure (bar) Constr. rmsd 2.99415e+02 -6.55809e+01 1.93672e-04 DD step 1863499 load imb.: force 21.5% Step Time Lambda 1863500 37270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96549e+03 1.21225e+04 3.42026e+01 5.35675e+01 -9.17239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44740e+04 -1.52293e+04 -1.26251e+05 3.13198e+04 -9.49317e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 -4.84256e+01 1.99349e-04 DD step 1863999 load imb.: force 25.5% Step Time Lambda 1864000 37280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88338e+03 1.22810e+04 2.88287e+01 6.69898e+01 -9.09620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48197e+04 -1.53221e+04 -1.25844e+05 3.19574e+04 -9.38861e+04 Temperature Pressure (bar) Constr. rmsd 3.05689e+02 -9.28970e+00 2.03688e-04 DD step 1864499 load imb.: force 23.6% Step Time Lambda 1864500 37290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03105e+03 1.23592e+04 2.61045e+01 5.80109e+01 -9.18520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53863e+04 -1.53968e+04 -1.27161e+05 3.13320e+04 -9.58287e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 -1.26957e+01 2.10278e-04 DD step 1864999 load imb.: force 20.1% Step Time Lambda 1865000 37300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94795e+03 1.23535e+04 3.61784e+01 5.53702e+01 -9.13550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47803e+04 -1.53034e+04 -1.26046e+05 3.08222e+04 -9.52235e+04 Temperature Pressure (bar) Constr. rmsd 2.94829e+02 -6.24523e+01 1.94689e-04 DD step 1865499 load imb.: force 19.7% Step Time Lambda 1865500 37310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26571e+03 1.20508e+04 2.65305e+01 6.17839e+01 -9.11183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45318e+04 -1.51855e+04 -1.25431e+05 3.18473e+04 -9.35835e+04 Temperature Pressure (bar) Constr. rmsd 3.04635e+02 -1.33092e+01 2.00189e-04 DD step 1865999 load imb.: force 22.0% Step Time Lambda 1866000 37320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17031e+03 1.22506e+04 3.88785e+01 5.39161e+01 -9.12984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49699e+04 -1.53538e+04 -1.26108e+05 3.14281e+04 -9.46803e+04 Temperature Pressure (bar) Constr. rmsd 3.00625e+02 -3.18493e+01 2.08894e-04 DD step 1866499 load imb.: force 20.1% Step Time Lambda 1866500 37330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26127e+03 1.20716e+04 2.80084e+01 4.40353e+01 -9.13438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48326e+04 -1.52812e+04 -1.26053e+05 3.16066e+04 -9.44461e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 3.46740e+01 2.03301e-04 DD step 1866999 load imb.: force 19.3% Step Time Lambda 1867000 37340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13249e+03 1.22766e+04 4.08466e+01 3.82406e+01 -9.15868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41036e+04 -1.52315e+04 -1.25434e+05 3.19645e+04 -9.34692e+04 Temperature Pressure (bar) Constr. rmsd 3.05756e+02 -2.64083e+01 2.04396e-04 DD step 1867499 load imb.: force 22.3% Step Time Lambda 1867500 37350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90245e+03 1.25268e+04 3.79142e+01 7.25631e+01 -9.10892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49846e+04 -1.53741e+04 -1.25908e+05 3.15652e+04 -9.43431e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 -2.96596e+01 2.02440e-04 DD step 1867999 load imb.: force 19.1% Step Time Lambda 1868000 37360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03555e+03 1.22251e+04 2.23875e+01 7.47233e+01 -9.21379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49166e+04 -1.52203e+04 -1.26917e+05 3.10404e+04 -9.58766e+04 Temperature Pressure (bar) Constr. rmsd 2.96917e+02 -9.93067e-01 2.12372e-04 DD step 1868499 load imb.: force 21.3% Step Time Lambda 1868500 37370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09777e+03 1.21225e+04 2.53479e+01 7.69927e+01 -9.11302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48896e+04 -1.51472e+04 -1.25844e+05 3.14136e+04 -9.44308e+04 Temperature Pressure (bar) Constr. rmsd 3.00486e+02 -3.62371e+01 1.84712e-04 DD step 1868999 load imb.: force 22.7% Step Time Lambda 1869000 37380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89627e+03 1.22765e+04 3.24180e+01 8.71203e+01 -9.11175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49070e+04 -1.52699e+04 -1.26002e+05 3.13701e+04 -9.46319e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 -3.79563e+01 1.95813e-04 DD step 1869499 load imb.: force 26.3% Step Time Lambda 1869500 37390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05344e+03 1.21593e+04 2.86812e+01 5.96342e+01 -9.14935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48602e+04 -1.52431e+04 -1.26296e+05 3.09712e+04 -9.53247e+04 Temperature Pressure (bar) Constr. rmsd 2.96254e+02 -1.43332e+01 1.96327e-04 DD step 1869999 load imb.: force 21.0% Step Time Lambda 1870000 37400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13131e+03 1.20302e+04 2.12216e+01 8.60408e+01 -9.11379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44913e+04 -1.52278e+04 -1.25588e+05 3.14197e+04 -9.41685e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 -1.53379e+00 1.94796e-04 DD step 1870499 load imb.: force 20.3% Step Time Lambda 1870500 37410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12511e+03 1.23291e+04 2.74350e+01 7.48610e+01 -9.13181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45794e+04 -1.53566e+04 -1.25698e+05 3.15897e+04 -9.41079e+04 Temperature Pressure (bar) Constr. rmsd 3.02171e+02 -7.29117e+00 2.05387e-04 DD step 1870999 load imb.: force 24.0% Step Time Lambda 1871000 37420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08007e+03 1.22368e+04 2.52910e+01 8.25845e+01 -9.07144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41393e+04 -1.53568e+04 -1.24786e+05 3.14281e+04 -9.33577e+04 Temperature Pressure (bar) Constr. rmsd 3.00625e+02 -2.18957e+01 1.89239e-04 DD step 1871499 load imb.: force 18.1% Step Time Lambda 1871500 37430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06250e+03 1.18270e+04 4.95758e+01 7.18883e+01 -9.13167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37685e+04 -1.51650e+04 -1.25239e+05 3.19479e+04 -9.32912e+04 Temperature Pressure (bar) Constr. rmsd 3.05598e+02 4.98851e+01 1.90585e-04 DD step 1871999 load imb.: force 25.8% Step Time Lambda 1872000 37440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83453e+03 1.22884e+04 4.04547e+01 5.26790e+01 -9.10999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46568e+04 -1.53188e+04 -1.25860e+05 3.18433e+04 -9.40162e+04 Temperature Pressure (bar) Constr. rmsd 3.04597e+02 -1.13320e+01 1.95377e-04 DD step 1872499 load imb.: force 18.2% Step Time Lambda 1872500 37450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15516e+03 1.21431e+04 2.02872e+01 8.13418e+01 -9.10104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49660e+04 -1.52473e+04 -1.25824e+05 3.17654e+04 -9.40584e+04 Temperature Pressure (bar) Constr. rmsd 3.03852e+02 3.07833e+01 1.96872e-04 DD step 1872999 load imb.: force 19.3% Step Time Lambda 1873000 37460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11869e+03 1.19777e+04 2.88280e+01 8.65183e+01 -9.12750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40865e+04 -1.50255e+04 -1.25175e+05 3.14228e+04 -9.37524e+04 Temperature Pressure (bar) Constr. rmsd 3.00574e+02 -5.31833e+01 1.89353e-04 DD step 1873499 load imb.: force 21.2% Step Time Lambda 1873500 37470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09396e+03 1.21978e+04 2.16652e+01 6.08336e+01 -9.10216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53161e+04 -1.52797e+04 -1.26243e+05 3.13786e+04 -9.48646e+04 Temperature Pressure (bar) Constr. rmsd 3.00151e+02 1.26104e+02 1.93303e-04 DD step 1873999 load imb.: force 22.3% Step Time Lambda 1874000 37480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34511e+03 1.23210e+04 3.39291e+01 4.04361e+01 -9.11564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48622e+04 -1.53576e+04 -1.25636e+05 3.12965e+04 -9.43392e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 -8.44164e+00 1.99944e-04 DD step 1874499 load imb.: force 19.3% Step Time Lambda 1874500 37490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02622e+03 1.22323e+04 2.19881e+01 7.18148e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45929e+04 -1.52723e+04 -1.25571e+05 3.15669e+04 -9.40039e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 -4.91906e+01 1.98827e-04 DD step 1874999 load imb.: force 19.9% Step Time Lambda 1875000 37500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13269e+03 1.21460e+04 3.63599e+01 7.83819e+01 -9.11634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48398e+04 -1.51956e+04 -1.25805e+05 3.16988e+04 -9.41065e+04 Temperature Pressure (bar) Constr. rmsd 3.03215e+02 -2.94413e+01 1.99158e-04 DD step 1875499 load imb.: force 21.8% Step Time Lambda 1875500 37510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09750e+03 1.22926e+04 1.84209e+01 7.98024e+01 -9.13642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49677e+04 -1.54797e+04 -1.26323e+05 3.15019e+04 -9.48213e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 3.17449e+00 1.94448e-04 DD step 1875999 load imb.: force 24.7% Step Time Lambda 1876000 37520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21610e+03 1.23523e+04 2.39414e+01 5.01711e+01 -9.04203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52246e+04 -1.54294e+04 -1.25432e+05 3.11465e+04 -9.42853e+04 Temperature Pressure (bar) Constr. rmsd 2.97932e+02 -1.43469e+02 1.93510e-04 DD step 1876499 load imb.: force 20.6% Step Time Lambda 1876500 37530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12531e+03 1.23342e+04 5.27114e+01 5.31963e+01 -9.11722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53313e+04 -1.54080e+04 -1.26346e+05 3.18250e+04 -9.45212e+04 Temperature Pressure (bar) Constr. rmsd 3.04422e+02 -5.02664e+00 2.03392e-04 DD step 1876999 load imb.: force 20.4% Step Time Lambda 1877000 37540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98112e+03 1.22207e+04 4.05003e+01 6.50399e+01 -9.11478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43332e+04 -1.51022e+04 -1.25276e+05 3.14772e+04 -9.37987e+04 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 5.60544e+00 1.88854e-04 DD step 1877499 load imb.: force 19.1% Step Time Lambda 1877500 37550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05767e+03 1.22788e+04 3.42053e+01 5.81106e+01 -9.11385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50119e+04 -1.52074e+04 -1.25929e+05 3.17592e+04 -9.41697e+04 Temperature Pressure (bar) Constr. rmsd 3.03793e+02 -2.05842e+01 1.92113e-04 DD step 1877999 load imb.: force 22.0% Step Time Lambda 1878000 37560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04119e+03 1.22366e+04 4.75493e+01 6.58294e+01 -9.15631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47779e+04 -1.53196e+04 -1.26269e+05 3.12883e+04 -9.49812e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 9.91094e+01 1.99390e-04 DD step 1878499 load imb.: force 18.9% Step Time Lambda 1878500 37570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15098e+03 1.23326e+04 2.08919e+01 5.10593e+01 -9.12118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45049e+04 -1.52175e+04 -1.25379e+05 3.08452e+04 -9.45335e+04 Temperature Pressure (bar) Constr. rmsd 2.95049e+02 -2.65869e+01 1.88165e-04 DD step 1878999 load imb.: force 23.7% Step Time Lambda 1879000 37580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30397e+03 1.20076e+04 3.15177e+01 4.57891e+01 -9.12446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43363e+04 -1.50997e+04 -1.25292e+05 3.15843e+04 -9.37073e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 -1.88150e+01 1.96925e-04 DD step 1879499 load imb.: force 20.8% Step Time Lambda 1879500 37590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12196e+03 1.23021e+04 4.57816e+01 7.64969e+01 -9.15298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40397e+04 -1.51078e+04 -1.25131e+05 3.17120e+04 -9.34190e+04 Temperature Pressure (bar) Constr. rmsd 3.03340e+02 -3.29825e+01 1.90730e-04 DD step 1879999 load imb.: force 19.0% Step Time Lambda 1880000 37600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15962e+03 1.20639e+04 3.38816e+01 6.16963e+01 -9.12771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41740e+04 -1.52719e+04 -1.25404e+05 3.12764e+04 -9.41275e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 -7.54239e+01 2.07900e-04 DD step 1880499 load imb.: force 16.9% Step Time Lambda 1880500 37610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99307e+03 1.21576e+04 2.24049e+01 4.18583e+01 -9.14264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45536e+04 -1.52211e+04 -1.25986e+05 3.11437e+04 -9.48425e+04 Temperature Pressure (bar) Constr. rmsd 2.97905e+02 -6.05747e+01 1.99324e-04 DD step 1880999 load imb.: force 17.5% Step Time Lambda 1881000 37620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07131e+03 1.23439e+04 2.86168e+01 5.22637e+01 -9.13516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54979e+04 -1.53840e+04 -1.26737e+05 3.16576e+04 -9.50798e+04 Temperature Pressure (bar) Constr. rmsd 3.02821e+02 -5.52435e+01 1.91791e-04 DD step 1881499 load imb.: force 20.9% Step Time Lambda 1881500 37630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04580e+03 1.23689e+04 2.19969e+01 4.18661e+01 -9.13817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59028e+04 -1.53224e+04 -1.27128e+05 3.17189e+04 -9.54095e+04 Temperature Pressure (bar) Constr. rmsd 3.03406e+02 9.42928e+01 2.05545e-04 DD step 1881999 load imb.: force 18.2% Step Time Lambda 1882000 37640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00750e+03 1.22486e+04 3.73250e+01 4.75063e+01 -9.09194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47765e+04 -1.52528e+04 -1.25608e+05 3.14847e+04 -9.41230e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 -2.59130e+01 2.03322e-04 DD step 1882499 load imb.: force 19.4% Step Time Lambda 1882500 37650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16845e+03 1.21239e+04 3.16710e+01 4.56074e+01 -9.12420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46795e+04 -1.52695e+04 -1.25821e+05 3.17666e+04 -9.40547e+04 Temperature Pressure (bar) Constr. rmsd 3.03863e+02 -3.29230e+01 1.97616e-04 DD step 1882999 load imb.: force 25.6% Step Time Lambda 1883000 37660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02651e+03 1.22143e+04 4.21097e+01 6.07753e+01 -9.14173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50719e+04 -1.53237e+04 -1.26469e+05 3.17475e+04 -9.47217e+04 Temperature Pressure (bar) Constr. rmsd 3.03680e+02 3.85169e+01 1.94494e-04 DD step 1883499 load imb.: force 24.7% Step Time Lambda 1883500 37670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96039e+03 1.21818e+04 4.91282e+01 8.61452e+01 -9.07665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49924e+04 -1.51906e+04 -1.25672e+05 3.16599e+04 -9.40122e+04 Temperature Pressure (bar) Constr. rmsd 3.02842e+02 4.97444e+01 1.99474e-04 DD step 1883999 load imb.: force 23.8% Step Time Lambda 1884000 37680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06778e+03 1.23367e+04 3.70876e+01 6.69821e+01 -9.14805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46636e+04 -1.53925e+04 -1.26028e+05 3.13268e+04 -9.47013e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 -6.50171e+01 1.90796e-04 DD step 1884499 load imb.: force 20.3% Step Time Lambda 1884500 37690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16242e+03 1.21329e+04 2.03006e+01 6.08201e+01 -9.09016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48317e+04 -1.52474e+04 -1.25604e+05 3.14086e+04 -9.41956e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 2.82172e+00 1.85998e-04 DD step 1884999 load imb.: force 22.7% Step Time Lambda 1885000 37700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13597e+03 1.22472e+04 2.93163e+01 5.43676e+01 -9.13482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41076e+04 -1.52878e+04 -1.25277e+05 3.11267e+04 -9.41501e+04 Temperature Pressure (bar) Constr. rmsd 2.97742e+02 -1.33917e+02 1.98157e-04 DD step 1885499 load imb.: force 22.6% Step Time Lambda 1885500 37710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39172e+03 1.21509e+04 2.38423e+01 4.52822e+01 -9.11412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46896e+04 -1.52930e+04 -1.25512e+05 3.12925e+04 -9.42195e+04 Temperature Pressure (bar) Constr. rmsd 2.99328e+02 2.45518e+01 2.08426e-04 DD step 1885999 load imb.: force 17.0% Step Time Lambda 1886000 37720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91127e+03 1.24516e+04 2.67955e+01 5.87121e+01 -9.13159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50406e+04 -1.52351e+04 -1.26143e+05 3.14148e+04 -9.47284e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 -2.88785e+01 1.83814e-04 DD step 1886499 load imb.: force 22.1% Step Time Lambda 1886500 37730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10814e+03 1.21910e+04 3.15776e+01 7.13525e+01 -9.10981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48164e+04 -1.52566e+04 -1.25769e+05 3.13282e+04 -9.44408e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 -1.04781e+02 1.93377e-04 DD step 1886999 load imb.: force 23.6% Step Time Lambda 1887000 37740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96912e+03 1.21332e+04 3.73938e+01 6.03937e+01 -9.17656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44271e+04 -1.52018e+04 -1.26195e+05 3.16589e+04 -9.45356e+04 Temperature Pressure (bar) Constr. rmsd 3.02833e+02 -1.02409e+01 2.05071e-04 DD step 1887499 load imb.: force 21.9% Step Time Lambda 1887500 37750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00298e+03 1.22995e+04 2.51634e+01 6.01845e+01 -9.13663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49496e+04 -1.53641e+04 -1.26292e+05 3.16153e+04 -9.46769e+04 Temperature Pressure (bar) Constr. rmsd 3.02416e+02 -6.54080e+01 2.01220e-04 DD step 1887999 load imb.: force 21.1% Step Time Lambda 1888000 37760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.69301e+03 1.22522e+04 4.42563e+01 6.26969e+01 -9.12929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43644e+04 -1.50730e+04 -1.25678e+05 3.16429e+04 -9.40353e+04 Temperature Pressure (bar) Constr. rmsd 3.02680e+02 -3.51228e+01 1.94458e-04 DD step 1888499 load imb.: force 19.3% Step Time Lambda 1888500 37770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27866e+03 1.22292e+04 2.96710e+01 6.30449e+01 -9.12594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49139e+04 -1.52995e+04 -1.25872e+05 3.09555e+04 -9.49166e+04 Temperature Pressure (bar) Constr. rmsd 2.96104e+02 5.49264e+01 1.97983e-04 DD step 1888999 load imb.: force 22.2% Step Time Lambda 1889000 37780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14427e+03 1.23191e+04 2.56177e+01 7.28068e+01 -9.12616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44881e+04 -1.52540e+04 -1.25442e+05 3.17285e+04 -9.37134e+04 Temperature Pressure (bar) Constr. rmsd 3.03499e+02 8.46324e+01 1.99912e-04 DD step 1889499 load imb.: force 19.8% Step Time Lambda 1889500 37790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14974e+03 1.23477e+04 2.30490e+01 6.87800e+01 -9.10522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50246e+04 -1.53020e+04 -1.25790e+05 3.17026e+04 -9.40870e+04 Temperature Pressure (bar) Constr. rmsd 3.03251e+02 -6.00791e+01 1.97400e-04 DD step 1889999 load imb.: force 22.4% Step Time Lambda 1890000 37800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07033e+03 1.24359e+04 3.39348e+01 6.49464e+01 -9.11402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53501e+04 -1.53176e+04 -1.26203e+05 3.10322e+04 -9.51705e+04 Temperature Pressure (bar) Constr. rmsd 2.96839e+02 7.22545e+01 1.96608e-04 DD step 1890499 load imb.: force 20.9% Step Time Lambda 1890500 37810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04459e+03 1.22791e+04 3.21507e+01 8.36653e+01 -9.11568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50838e+04 -1.52397e+04 -1.26041e+05 3.14504e+04 -9.45903e+04 Temperature Pressure (bar) Constr. rmsd 3.00839e+02 5.13713e+01 1.98650e-04 DD step 1890999 load imb.: force 24.1% Step Time Lambda 1891000 37820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30801e+03 1.21871e+04 2.16547e+01 8.94375e+01 -9.11414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51666e+04 -1.52749e+04 -1.25977e+05 3.13531e+04 -9.46236e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 8.88753e+00 2.08680e-04 DD step 1891499 load imb.: force 21.2% Step Time Lambda 1891500 37830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09955e+03 1.22396e+04 2.68048e+01 6.75392e+01 -9.18778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44732e+04 -1.53153e+04 -1.26233e+05 3.15573e+04 -9.46754e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 1.36873e+01 1.84637e-04 DD step 1891999 load imb.: force 21.3% Step Time Lambda 1892000 37840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85754e+03 1.22581e+04 2.36006e+01 7.47455e+01 -9.12946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51345e+04 -1.52518e+04 -1.26467e+05 3.15905e+04 -9.48763e+04 Temperature Pressure (bar) Constr. rmsd 3.02179e+02 1.02869e+01 1.90250e-04 DD step 1892499 load imb.: force 20.2% Step Time Lambda 1892500 37850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29270e+03 1.21075e+04 3.03799e+01 6.68082e+01 -9.15894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47744e+04 -1.52007e+04 -1.26067e+05 3.12961e+04 -9.47710e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 9.85043e+01 1.92584e-04 DD step 1892999 load imb.: force 20.8% Step Time Lambda 1893000 37860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10463e+03 1.23203e+04 3.07756e+01 7.32093e+01 -9.08771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46850e+04 -1.52698e+04 -1.25303e+05 3.13359e+04 -9.39671e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 -6.22443e+01 1.94246e-04 DD step 1893499 load imb.: force 23.4% Step Time Lambda 1893500 37870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06994e+03 1.24381e+04 4.54608e+01 5.85208e+01 -9.04818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50975e+04 -1.52699e+04 -1.25237e+05 3.14764e+04 -9.37608e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 1.77088e+01 2.01430e-04 DD step 1893999 load imb.: force 21.1% Step Time Lambda 1894000 37880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19741e+03 1.21011e+04 4.22331e+01 6.88687e+01 -9.12503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37876e+04 -1.51667e+04 -1.24795e+05 3.14970e+04 -9.32980e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 -1.49476e+02 1.94200e-04 DD step 1894499 load imb.: force 19.2% Step Time Lambda 1894500 37890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02673e+03 1.20560e+04 2.97772e+01 5.69891e+01 -9.08571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47581e+04 -1.50998e+04 -1.25545e+05 3.12434e+04 -9.43021e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 -6.89973e+01 1.98865e-04 DD step 1894999 load imb.: force 19.9% Step Time Lambda 1895000 37900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95494e+03 1.21418e+04 2.98345e+01 4.63583e+01 -9.14308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43724e+04 -1.51947e+04 -1.25825e+05 3.12025e+04 -9.46225e+04 Temperature Pressure (bar) Constr. rmsd 2.98467e+02 -8.94487e+00 1.96277e-04 DD step 1895499 load imb.: force 22.0% Step Time Lambda 1895500 37910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23609e+03 1.22512e+04 2.39612e+01 8.02139e+01 -9.10596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48213e+04 -1.52572e+04 -1.25547e+05 3.08763e+04 -9.46703e+04 Temperature Pressure (bar) Constr. rmsd 2.95347e+02 2.16310e+01 1.91583e-04 DD step 1895999 load imb.: force 22.3% Step Time Lambda 1896000 37920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09105e+03 1.23013e+04 2.44191e+01 4.28578e+01 -9.05891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56722e+04 -1.53531e+04 -1.26155e+05 3.14363e+04 -9.47184e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 -1.78199e+01 2.05985e-04 DD step 1896499 load imb.: force 19.6% Step Time Lambda 1896500 37930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95759e+03 1.21959e+04 3.46944e+01 7.26754e+01 -9.07848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48442e+04 -1.53239e+04 -1.25692e+05 3.12801e+04 -9.44119e+04 Temperature Pressure (bar) Constr. rmsd 2.99210e+02 -1.45752e+01 2.02131e-04 DD step 1896999 load imb.: force 21.3% Step Time Lambda 1897000 37940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87033e+03 1.23993e+04 4.06635e+01 4.92939e+01 -9.08177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48736e+04 -1.51844e+04 -1.25516e+05 3.12767e+04 -9.42393e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 -1.68825e+01 1.92299e-04 DD step 1897499 load imb.: force 22.7% Step Time Lambda 1897500 37950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11958e+03 1.20727e+04 2.50389e+01 6.66162e+01 -9.10066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48060e+04 -1.52339e+04 -1.25763e+05 3.18225e+04 -9.39401e+04 Temperature Pressure (bar) Constr. rmsd 3.04398e+02 1.37450e+02 1.89170e-04 DD step 1897999 load imb.: force 23.3% Step Time Lambda 1898000 37960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01834e+03 1.20080e+04 2.87391e+01 4.84630e+01 -9.12085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37834e+04 -1.50369e+04 -1.24925e+05 3.16485e+04 -9.32768e+04 Temperature Pressure (bar) Constr. rmsd 3.02733e+02 -8.47068e+01 1.92338e-04 DD step 1898499 load imb.: force 20.9% Step Time Lambda 1898500 37970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25035e+03 1.23121e+04 2.99211e+01 7.17771e+01 -9.09170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48392e+04 -1.54042e+04 -1.25496e+05 3.15603e+04 -9.39360e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 -1.12096e+01 1.92432e-04 DD step 1898999 load imb.: force 19.2% Step Time Lambda 1899000 37980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07304e+03 1.22494e+04 3.22065e+01 6.28252e+01 -9.13187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45505e+04 -1.52672e+04 -1.25719e+05 3.13185e+04 -9.44004e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 -2.74285e+01 1.88069e-04 DD step 1899499 load imb.: force 19.3% Step Time Lambda 1899500 37990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07941e+03 1.23245e+04 2.79370e+01 5.78246e+01 -9.13343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52304e+04 -1.52604e+04 -1.26335e+05 3.10036e+04 -9.53318e+04 Temperature Pressure (bar) Constr. rmsd 2.96565e+02 -6.63358e+01 1.97619e-04 DD step 1899999 load imb.: force 16.5% Step Time Lambda 1900000 38000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19840e+03 1.19720e+04 2.14022e+01 5.61199e+01 -9.11123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43604e+04 -1.52932e+04 -1.25518e+05 3.13546e+04 -9.41634e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 3.15351e+01 2.03976e-04 DD step 1900499 load imb.: force 22.1% Step Time Lambda 1900500 38010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90373e+03 1.21141e+04 2.57044e+01 4.99784e+01 -9.15370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42906e+04 -1.50895e+04 -1.25824e+05 3.15282e+04 -9.42954e+04 Temperature Pressure (bar) Constr. rmsd 3.01583e+02 -6.22786e+01 2.09985e-04 DD step 1900999 load imb.: force 18.8% Step Time Lambda 1901000 38020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89637e+03 1.21392e+04 2.21065e+01 7.47740e+01 -9.15607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45877e+04 -1.51247e+04 -1.26141e+05 3.10624e+04 -9.50783e+04 Temperature Pressure (bar) Constr. rmsd 2.97127e+02 -1.96301e+01 2.00070e-04 DD step 1901499 load imb.: force 20.7% Step Time Lambda 1901500 38030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16593e+03 1.21140e+04 3.66256e+01 6.70399e+01 -9.13336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46278e+04 -1.52215e+04 -1.25799e+05 3.14162e+04 -9.43832e+04 Temperature Pressure (bar) Constr. rmsd 3.00511e+02 6.88845e+00 1.97261e-04 DD step 1901999 load imb.: force 19.2% Step Time Lambda 1902000 38040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09366e+03 1.23574e+04 3.88745e+01 6.21235e+01 -9.13685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49743e+04 -1.53335e+04 -1.26124e+05 3.11755e+04 -9.49488e+04 Temperature Pressure (bar) Constr. rmsd 2.98209e+02 2.52800e+01 1.96040e-04 DD step 1902499 load imb.: force 23.5% Step Time Lambda 1902500 38050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06641e+03 1.23013e+04 2.62124e+01 6.01106e+01 -9.08184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48359e+04 -1.53274e+04 -1.25528e+05 3.12688e+04 -9.42588e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 -5.68635e+01 1.96411e-04 DD step 1902999 load imb.: force 18.9% Step Time Lambda 1903000 38060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02241e+03 1.22643e+04 3.97394e+01 4.45695e+01 -9.06642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51277e+04 -1.52341e+04 -1.25655e+05 3.08846e+04 -9.47704e+04 Temperature Pressure (bar) Constr. rmsd 2.95426e+02 1.07972e+02 1.83335e-04 DD step 1903499 load imb.: force 20.8% Step Time Lambda 1903500 38070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27900e+03 1.22855e+04 3.73663e+01 5.81851e+01 -9.08341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51789e+04 -1.53015e+04 -1.25655e+05 3.16343e+04 -9.40202e+04 Temperature Pressure (bar) Constr. rmsd 3.02597e+02 4.37201e+01 1.90413e-04 DD step 1903999 load imb.: force 20.6% Step Time Lambda 1904000 38080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81981e+03 1.22786e+04 3.81486e+01 7.32971e+01 -9.20460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36410e+04 -1.50971e+04 -1.25574e+05 3.12476e+04 -9.43267e+04 Temperature Pressure (bar) Constr. rmsd 2.98898e+02 -7.53956e+01 1.98438e-04 DD step 1904499 load imb.: force 21.8% Step Time Lambda 1904500 38090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09857e+03 1.20649e+04 4.55951e+01 7.02861e+01 -9.11686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45238e+04 -1.52371e+04 -1.25650e+05 3.09041e+04 -9.47460e+04 Temperature Pressure (bar) Constr. rmsd 2.95613e+02 2.93581e+01 1.97672e-04 DD step 1904999 load imb.: force 25.5% Step Time Lambda 1905000 38100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78962e+03 1.21284e+04 3.29886e+01 7.36586e+01 -9.08633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48915e+04 -1.50987e+04 -1.25829e+05 3.14125e+04 -9.44163e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 -3.53172e+01 2.01989e-04 DD step 1905499 load imb.: force 19.4% Step Time Lambda 1905500 38110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13287e+03 1.25279e+04 3.32356e+01 6.16150e+01 -9.13847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49191e+04 -1.53084e+04 -1.25857e+05 3.16552e+04 -9.42014e+04 Temperature Pressure (bar) Constr. rmsd 3.02798e+02 5.29799e+01 1.86884e-04 DD step 1905999 load imb.: force 24.0% Step Time Lambda 1906000 38120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04473e+03 1.23643e+04 1.71427e+01 7.81119e+01 -9.11369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47110e+04 -1.53257e+04 -1.25669e+05 3.14641e+04 -9.42052e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 -1.09067e+02 1.96363e-04 DD step 1906499 load imb.: force 25.3% Step Time Lambda 1906500 38130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14657e+03 1.22387e+04 3.49751e+01 6.86803e+01 -9.13187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48784e+04 -1.53505e+04 -1.26059e+05 3.11073e+04 -9.49514e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 -1.12564e+01 1.75804e-04 DD step 1906999 load imb.: force 20.5% Step Time Lambda 1907000 38140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92935e+03 1.22843e+04 1.69205e+01 5.61851e+01 -9.08092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47332e+04 -1.52101e+04 -1.25466e+05 3.16939e+04 -9.37718e+04 Temperature Pressure (bar) Constr. rmsd 3.03168e+02 -2.47502e+01 2.07126e-04 DD step 1907499 load imb.: force 18.4% Step Time Lambda 1907500 38150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05808e+03 1.21190e+04 1.18908e+01 4.51874e+01 -9.04678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50861e+04 -1.52294e+04 -1.25549e+05 3.14687e+04 -9.40805e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 6.19591e+01 1.88165e-04 DD step 1907999 load imb.: force 19.6% Step Time Lambda 1908000 38160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02630e+03 1.22594e+04 2.84555e+01 5.54667e+01 -9.07873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54006e+04 -1.52889e+04 -1.26107e+05 3.13389e+04 -9.47683e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 6.26044e+01 1.91929e-04 DD step 1908499 load imb.: force 20.5% Step Time Lambda 1908500 38170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05965e+03 1.20616e+04 2.53624e+01 6.37178e+01 -9.20153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48110e+04 -1.50987e+04 -1.26715e+05 3.15615e+04 -9.51532e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 -1.42237e+00 1.97247e-04 DD step 1908999 load imb.: force 19.6% Step Time Lambda 1909000 38180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12080e+03 1.20979e+04 3.22608e+01 4.50555e+01 -9.06669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47082e+04 -1.52000e+04 -1.25279e+05 3.11336e+04 -9.41456e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 2.75174e+00 1.94503e-04 DD step 1909499 load imb.: force 19.4% Step Time Lambda 1909500 38190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08598e+03 1.20449e+04 2.64707e+01 6.63490e+01 -9.10897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42723e+04 -1.52221e+04 -1.25360e+05 3.14765e+04 -9.38838e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 -1.01190e+01 1.89014e-04 DD step 1909999 load imb.: force 23.6% Step Time Lambda 1910000 38200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88685e+03 1.23565e+04 3.06051e+01 4.97065e+01 -9.08930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45430e+04 -1.53157e+04 -1.25428e+05 3.15329e+04 -9.38951e+04 Temperature Pressure (bar) Constr. rmsd 3.01627e+02 -2.98111e+00 1.92526e-04 DD step 1910499 load imb.: force 20.3% Step Time Lambda 1910500 38210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96677e+03 1.19930e+04 2.65448e+01 5.81678e+01 -9.13425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41568e+04 -1.50219e+04 -1.25477e+05 3.12684e+04 -9.42082e+04 Temperature Pressure (bar) Constr. rmsd 2.99098e+02 5.00808e+01 2.00937e-04 DD step 1910999 load imb.: force 19.9% Step Time Lambda 1911000 38220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96384e+03 1.23379e+04 2.84403e+01 6.27716e+01 -9.09569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50008e+04 -1.52166e+04 -1.25781e+05 3.10909e+04 -9.46905e+04 Temperature Pressure (bar) Constr. rmsd 2.97400e+02 -1.64762e+01 1.81032e-04 DD step 1911499 load imb.: force 21.6% Step Time Lambda 1911500 38230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96971e+03 1.20748e+04 2.08841e+01 5.42050e+01 -9.15375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43347e+04 -1.51645e+04 -1.25917e+05 3.09105e+04 -9.50066e+04 Temperature Pressure (bar) Constr. rmsd 2.95674e+02 -7.35729e+01 1.95585e-04 DD step 1911999 load imb.: force 19.4% Step Time Lambda 1912000 38240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06553e+03 1.23780e+04 3.22658e+01 5.61135e+01 -9.10173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52505e+04 -1.52711e+04 -1.26007e+05 3.10806e+04 -9.49265e+04 Temperature Pressure (bar) Constr. rmsd 2.97301e+02 -2.31054e+01 1.98396e-04 DD step 1912499 load imb.: force 17.7% Step Time Lambda 1912500 38250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02324e+03 1.21456e+04 3.14546e+01 8.66782e+01 -9.08552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47298e+04 -1.52756e+04 -1.25574e+05 3.10539e+04 -9.45197e+04 Temperature Pressure (bar) Constr. rmsd 2.97046e+02 -4.34214e+00 2.02532e-04 DD step 1912999 load imb.: force 19.4% Step Time Lambda 1913000 38260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09732e+03 1.20291e+04 3.89451e+01 5.75425e+01 -9.09855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40082e+04 -1.51873e+04 -1.24958e+05 3.11226e+04 -9.38355e+04 Temperature Pressure (bar) Constr. rmsd 2.97703e+02 2.89059e+01 1.90847e-04 DD step 1913499 load imb.: force 21.1% Step Time Lambda 1913500 38270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06207e+03 1.22275e+04 3.12079e+01 4.83722e+01 -9.07903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47625e+04 -1.52339e+04 -1.25418e+05 3.08323e+04 -9.45853e+04 Temperature Pressure (bar) Constr. rmsd 2.94926e+02 1.22038e+01 1.92614e-04 DD step 1913999 load imb.: force 22.7% Step Time Lambda 1914000 38280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96025e+03 1.23004e+04 3.96896e+01 5.85195e+01 -9.09483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46803e+04 -1.50206e+04 -1.25290e+05 3.18807e+04 -9.34096e+04 Temperature Pressure (bar) Constr. rmsd 3.04954e+02 6.35662e+01 2.03571e-04 DD step 1914499 load imb.: force 18.7% Step Time Lambda 1914500 38290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23208e+03 1.22167e+04 3.69072e+01 5.60436e+01 -9.10800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44267e+04 -1.52674e+04 -1.25232e+05 3.16625e+04 -9.35699e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 8.35108e+01 1.97981e-04 DD step 1914999 load imb.: force 19.5% Step Time Lambda 1915000 38300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12656e+03 1.19570e+04 2.94770e+01 5.28774e+01 -9.10281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38063e+04 -1.51333e+04 -1.24802e+05 3.10192e+04 -9.37826e+04 Temperature Pressure (bar) Constr. rmsd 2.96714e+02 4.27875e+01 2.00115e-04 DD step 1915499 load imb.: force 22.2% Step Time Lambda 1915500 38310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97500e+03 1.22895e+04 5.22727e+01 6.19982e+01 -9.03717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46823e+04 -1.52951e+04 -1.24970e+05 3.18851e+04 -9.30852e+04 Temperature Pressure (bar) Constr. rmsd 3.04997e+02 -2.54486e+01 1.96701e-04 DD step 1915999 load imb.: force 20.4% Step Time Lambda 1916000 38320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11185e+03 1.23310e+04 2.86514e+01 6.62682e+01 -9.08457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53805e+04 -1.52540e+04 -1.25942e+05 3.15610e+04 -9.43814e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 -6.48499e+01 2.02695e-04 DD step 1916499 load imb.: force 24.0% Step Time Lambda 1916500 38330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94206e+03 1.20864e+04 1.93766e+01 6.83587e+01 -9.12263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44257e+04 -1.51504e+04 -1.25686e+05 3.12555e+04 -9.44307e+04 Temperature Pressure (bar) Constr. rmsd 2.98974e+02 2.83207e+01 1.95758e-04 DD step 1916999 load imb.: force 21.3% Step Time Lambda 1917000 38340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12373e+03 1.22314e+04 2.71249e+01 7.52190e+01 -9.16385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44142e+04 -1.52240e+04 -1.25819e+05 3.15442e+04 -9.42751e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 -8.15262e+00 1.93373e-04 DD step 1917499 load imb.: force 25.3% Step Time Lambda 1917500 38350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97484e+03 1.22254e+04 2.49625e+01 8.30732e+01 -9.04884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52940e+04 -1.52309e+04 -1.25705e+05 3.09898e+04 -9.47153e+04 Temperature Pressure (bar) Constr. rmsd 2.96433e+02 -3.06439e+01 1.89792e-04 DD step 1917999 load imb.: force 24.5% Step Time Lambda 1918000 38360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86842e+03 1.22477e+04 1.41761e+01 4.91248e+01 -9.05570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52050e+04 -1.52502e+04 -1.25833e+05 3.14647e+04 -9.43681e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 1.15068e+02 2.07365e-04 DD step 1918499 load imb.: force 21.7% Step Time Lambda 1918500 38370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94860e+03 1.23958e+04 2.85888e+01 6.33436e+01 -9.05016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51119e+04 -1.53647e+04 -1.25542e+05 3.16357e+04 -9.39063e+04 Temperature Pressure (bar) Constr. rmsd 3.02611e+02 -4.25431e+00 2.06688e-04 DD step 1918999 load imb.: force 19.8% Step Time Lambda 1919000 38380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01564e+03 1.21817e+04 2.82407e+01 8.88804e+01 -9.14057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41576e+04 -1.52194e+04 -1.25468e+05 3.15962e+04 -9.38719e+04 Temperature Pressure (bar) Constr. rmsd 3.02233e+02 -3.89883e+01 1.96339e-04 DD step 1919499 load imb.: force 18.3% Step Time Lambda 1919500 38390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06988e+03 1.24994e+04 4.80253e+01 6.12959e+01 -9.11381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55026e+04 -1.55076e+04 -1.26470e+05 3.11438e+04 -9.53258e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 -5.14908e+00 1.95540e-04 DD step 1919999 load imb.: force 20.8% Step Time Lambda 1920000 38400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02762e+03 1.20223e+04 1.50869e+01 6.10525e+01 -9.08195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43324e+04 -1.51167e+04 -1.25143e+05 3.12046e+04 -9.39380e+04 Temperature Pressure (bar) Constr. rmsd 2.98487e+02 3.06912e+01 2.02545e-04 DD step 1920499 load imb.: force 24.4% Step Time Lambda 1920500 38410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20020e+03 1.23863e+04 1.98862e+01 6.03481e+01 -9.07467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48604e+04 -1.54329e+04 -1.25373e+05 3.13131e+04 -9.40602e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 -1.97966e+00 1.92781e-04 DD step 1920999 load imb.: force 21.5% Step Time Lambda 1921000 38420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95427e+03 1.20854e+04 2.78028e+01 6.76145e+01 -9.12991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40166e+04 -1.50712e+04 -1.25252e+05 3.09635e+04 -9.42882e+04 Temperature Pressure (bar) Constr. rmsd 2.96181e+02 9.79516e+01 1.97597e-04 DD step 1921499 load imb.: force 20.8% Step Time Lambda 1921500 38430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84845e+03 1.24285e+04 1.94070e+01 5.44805e+01 -9.09827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51175e+04 -1.51533e+04 -1.25903e+05 3.13937e+04 -9.45090e+04 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 4.49743e+01 1.85753e-04 DD step 1921999 load imb.: force 22.2% Step Time Lambda 1922000 38440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13321e+03 1.22134e+04 4.17679e+01 6.44960e+01 -9.14419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47335e+04 -1.52099e+04 -1.25932e+05 3.09554e+04 -9.49769e+04 Temperature Pressure (bar) Constr. rmsd 2.96103e+02 -4.45350e+01 1.87681e-04 DD step 1922499 load imb.: force 25.8% Step Time Lambda 1922500 38450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95462e+03 1.23932e+04 2.60593e+01 5.70470e+01 -9.13633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46572e+04 -1.53744e+04 -1.25964e+05 3.14456e+04 -9.45183e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 -5.90033e+01 1.96897e-04 DD step 1922999 load imb.: force 22.4% Step Time Lambda 1923000 38460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17878e+03 1.21503e+04 2.72195e+01 4.69818e+01 -9.13287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42374e+04 -1.51883e+04 -1.25351e+05 3.10564e+04 -9.42948e+04 Temperature Pressure (bar) Constr. rmsd 2.97070e+02 1.01148e+02 1.94516e-04 DD step 1923499 load imb.: force 19.4% Step Time Lambda 1923500 38470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95886e+03 1.20827e+04 2.63216e+01 5.63082e+01 -9.11600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44115e+04 -1.52302e+04 -1.25677e+05 3.15651e+04 -9.41124e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 -4.13593e+01 1.95732e-04 DD step 1923999 load imb.: force 21.5% Step Time Lambda 1924000 38480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07005e+03 1.21369e+04 2.97718e+01 5.67501e+01 -9.06950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.52397e+04 -1.25411e+05 3.16177e+04 -9.37937e+04 Temperature Pressure (bar) Constr. rmsd 3.02439e+02 8.35291e+01 1.90772e-04 DD step 1924499 load imb.: force 25.5% Step Time Lambda 1924500 38490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08353e+03 1.23630e+04 2.32394e+01 6.54240e+01 -9.08248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51108e+04 -1.52923e+04 -1.25693e+05 3.11521e+04 -9.45407e+04 Temperature Pressure (bar) Constr. rmsd 2.97985e+02 1.72117e+01 1.94245e-04 DD step 1924999 load imb.: force 22.0% Step Time Lambda 1925000 38500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95245e+03 1.20163e+04 1.49404e+01 5.72564e+01 -9.08236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45642e+04 -1.51317e+04 -1.25479e+05 3.13238e+04 -9.41547e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 -3.41507e+01 1.95821e-04 DD step 1925499 load imb.: force 20.9% Step Time Lambda 1925500 38510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95053e+03 1.21481e+04 3.23107e+01 6.33466e+01 -9.10831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42431e+04 -1.51366e+04 -1.25269e+05 3.16885e+04 -9.35800e+04 Temperature Pressure (bar) Constr. rmsd 3.03116e+02 1.06630e+01 1.93236e-04 DD step 1925999 load imb.: force 24.3% Step Time Lambda 1926000 38520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01273e+03 1.21399e+04 2.85299e+01 4.89604e+01 -9.09999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41907e+04 -1.51257e+04 -1.25086e+05 3.15456e+04 -9.35406e+04 Temperature Pressure (bar) Constr. rmsd 3.01749e+02 -8.46280e+01 2.00436e-04 DD step 1926499 load imb.: force 22.2% Step Time Lambda 1926500 38530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97718e+03 1.22553e+04 3.31505e+01 7.76672e+01 -9.15242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43390e+04 -1.52332e+04 -1.25753e+05 3.13209e+04 -9.44321e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 -3.67160e+01 1.97135e-04 DD step 1926999 load imb.: force 17.4% Step Time Lambda 1927000 38540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02707e+03 1.22571e+04 2.66901e+01 6.57099e+01 -9.12669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52673e+04 -1.53557e+04 -1.26513e+05 3.12770e+04 -9.52364e+04 Temperature Pressure (bar) Constr. rmsd 2.99180e+02 9.78064e+00 1.92477e-04 DD step 1927499 load imb.: force 21.2% Step Time Lambda 1927500 38550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00636e+03 1.21166e+04 2.47644e+01 6.03854e+01 -9.11342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48825e+04 -1.52790e+04 -1.26087e+05 3.15306e+04 -9.45569e+04 Temperature Pressure (bar) Constr. rmsd 3.01605e+02 -1.18504e+02 1.90754e-04 DD step 1927999 load imb.: force 17.6% Step Time Lambda 1928000 38560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07875e+03 1.21415e+04 3.07425e+01 7.10124e+01 -9.21302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43859e+04 -1.51973e+04 -1.26391e+05 3.13451e+04 -9.50463e+04 Temperature Pressure (bar) Constr. rmsd 2.99831e+02 6.52721e+01 1.99795e-04 DD step 1928499 load imb.: force 18.6% Step Time Lambda 1928500 38570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17775e+03 1.21933e+04 3.91230e+01 4.16361e+01 -9.13639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42425e+04 -1.51823e+04 -1.25337e+05 3.15192e+04 -9.38176e+04 Temperature Pressure (bar) Constr. rmsd 3.01497e+02 9.04973e+01 1.98358e-04 DD step 1928999 load imb.: force 21.2% Step Time Lambda 1929000 38580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05674e+03 1.22273e+04 3.48337e+01 5.43414e+01 -9.13688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49594e+04 -1.53032e+04 -1.26258e+05 3.14893e+04 -9.47690e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 -5.57992e+01 1.97908e-04 DD step 1929499 load imb.: force 18.3% Step Time Lambda 1929500 38590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10370e+03 1.23142e+04 1.99067e+01 8.09796e+01 -9.12774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49605e+04 -1.52848e+04 -1.26004e+05 3.14934e+04 -9.45104e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 -7.31635e+01 2.03507e-04 DD step 1929999 load imb.: force 20.9% Step Time Lambda 1930000 38600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06174e+03 1.21178e+04 3.39743e+01 5.08986e+01 -9.14031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43648e+04 -1.53350e+04 -1.25838e+05 3.16009e+04 -9.42375e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 -2.63235e+01 2.01226e-04 DD step 1930499 load imb.: force 21.3% Step Time Lambda 1930500 38610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94359e+03 1.22783e+04 1.76146e+01 6.27308e+01 -9.15217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45930e+04 -1.52216e+04 -1.26034e+05 3.14414e+04 -9.45928e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 5.48778e+00 2.04983e-04 DD step 1930999 load imb.: force 18.3% Step Time Lambda 1931000 38620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34073e+03 1.22060e+04 3.52776e+01 6.06341e+01 -9.09692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49554e+04 -1.53194e+04 -1.25601e+05 3.16443e+04 -9.39571e+04 Temperature Pressure (bar) Constr. rmsd 3.02693e+02 -2.04718e+01 1.85876e-04 DD step 1931499 load imb.: force 20.5% Step Time Lambda 1931500 38630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08361e+03 1.22245e+04 2.42975e+01 5.52457e+01 -9.08411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40917e+04 -1.51915e+04 -1.24737e+05 3.16301e+04 -9.31064e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 7.61687e+01 1.97636e-04 DD step 1931999 load imb.: force 19.7% Step Time Lambda 1932000 38640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06913e+03 1.20880e+04 3.04529e+01 7.03333e+01 -9.11949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46813e+04 -1.52645e+04 -1.25883e+05 3.16588e+04 -9.42240e+04 Temperature Pressure (bar) Constr. rmsd 3.02832e+02 8.61939e+01 1.91508e-04 DD step 1932499 load imb.: force 20.0% Step Time Lambda 1932500 38650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03933e+03 1.22747e+04 2.85128e+01 4.23456e+01 -9.09996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50182e+04 -1.52737e+04 -1.25907e+05 3.09875e+04 -9.49191e+04 Temperature Pressure (bar) Constr. rmsd 2.96410e+02 -6.59349e+01 1.97642e-04 DD step 1932999 load imb.: force 17.0% Step Time Lambda 1933000 38660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97410e+03 1.22100e+04 2.51929e+01 7.15989e+01 -9.13176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47151e+04 -1.53409e+04 -1.26093e+05 3.09419e+04 -9.51508e+04 Temperature Pressure (bar) Constr. rmsd 2.95974e+02 -1.07528e+02 2.00536e-04 DD step 1933499 load imb.: force 18.6% Step Time Lambda 1933500 38670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21847e+03 1.21467e+04 2.95888e+01 4.22939e+01 -9.13376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45963e+04 -1.52103e+04 -1.25707e+05 3.16230e+04 -9.40841e+04 Temperature Pressure (bar) Constr. rmsd 3.02490e+02 2.50973e+01 1.92511e-04 DD step 1933999 load imb.: force 21.3% Step Time Lambda 1934000 38680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02604e+03 1.22822e+04 4.27384e+01 5.17618e+01 -9.09792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47514e+04 -1.52363e+04 -1.25564e+05 3.12534e+04 -9.43108e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 -1.37895e+01 1.95617e-04 DD step 1934499 load imb.: force 18.8% Step Time Lambda 1934500 38690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05307e+03 1.23356e+04 4.08887e+01 4.80478e+01 -9.13793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44967e+04 -1.53314e+04 -1.25730e+05 3.13953e+04 -9.43346e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 -4.67977e+01 2.03669e-04 DD step 1934999 load imb.: force 21.0% Step Time Lambda 1935000 38700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18140e+03 1.22070e+04 3.80028e+01 7.60241e+01 -9.12151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46111e+04 -1.52740e+04 -1.25598e+05 3.20176e+04 -9.35801e+04 Temperature Pressure (bar) Constr. rmsd 3.06264e+02 1.77094e+01 2.14879e-04 DD step 1935499 load imb.: force 17.8% Step Time Lambda 1935500 38710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09215e+03 1.23798e+04 2.56149e+01 7.41826e+01 -9.16374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49064e+04 -1.53292e+04 -1.26301e+05 3.09000e+04 -9.54012e+04 Temperature Pressure (bar) Constr. rmsd 2.95574e+02 -4.17292e+01 2.04825e-04 DD step 1935999 load imb.: force 18.6% Step Time Lambda 1936000 38720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05644e+03 1.22778e+04 3.05838e+01 6.67343e+01 -9.12683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45470e+04 -1.52967e+04 -1.25680e+05 3.10488e+04 -9.46316e+04 Temperature Pressure (bar) Constr. rmsd 2.96997e+02 -4.99477e+00 1.98666e-04 DD step 1936499 load imb.: force 18.8% Step Time Lambda 1936500 38730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15924e+03 1.21974e+04 3.46987e+01 6.23724e+01 -9.15618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47546e+04 -1.53327e+04 -1.26195e+05 3.14800e+04 -9.47154e+04 Temperature Pressure (bar) Constr. rmsd 3.01122e+02 -1.34004e+01 2.01548e-04 DD step 1936999 load imb.: force 25.4% Step Time Lambda 1937000 38740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28752e+03 1.22642e+04 5.17849e+01 6.87131e+01 -9.19644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49188e+04 -1.52987e+04 -1.26510e+05 3.14390e+04 -9.50705e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 4.58794e+01 1.91297e-04 DD step 1937499 load imb.: force 22.6% Step Time Lambda 1937500 38750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18787e+03 1.21602e+04 4.46484e+01 4.88062e+01 -9.13068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44280e+04 -1.53020e+04 -1.25595e+05 3.17912e+04 -9.38041e+04 Temperature Pressure (bar) Constr. rmsd 3.04098e+02 5.73654e+01 2.12450e-04 DD step 1937999 load imb.: force 22.3% Step Time Lambda 1938000 38760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10737e+03 1.22948e+04 3.65869e+01 6.81093e+01 -9.14535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43535e+04 -1.52433e+04 -1.25543e+05 3.15519e+04 -9.39914e+04 Temperature Pressure (bar) Constr. rmsd 3.01809e+02 1.25055e+02 2.06620e-04 DD step 1938499 load imb.: force 22.7% Step Time Lambda 1938500 38770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21954e+03 1.21888e+04 3.00766e+01 6.97568e+01 -9.09797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46406e+04 -1.53178e+04 -1.25430e+05 3.18409e+04 -9.35891e+04 Temperature Pressure (bar) Constr. rmsd 3.04573e+02 1.19530e+02 2.02633e-04 DD step 1938999 load imb.: force 19.3% Step Time Lambda 1939000 38780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97909e+03 1.21332e+04 3.05611e+01 5.42453e+01 -9.05027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51795e+04 -1.52361e+04 -1.25721e+05 3.11299e+04 -9.45914e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 5.14702e+01 1.89531e-04 DD step 1939499 load imb.: force 18.1% Step Time Lambda 1939500 38790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14690e+03 1.23171e+04 3.11383e+01 6.70172e+01 -9.13830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46803e+04 -1.52842e+04 -1.25785e+05 3.12588e+04 -9.45265e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 -3.12898e+01 1.94469e-04 DD step 1939999 load imb.: force 19.6% Step Time Lambda 1940000 38800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07101e+03 1.22540e+04 3.33360e+01 6.41651e+01 -9.15348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46624e+04 -1.51829e+04 -1.25958e+05 3.13115e+04 -9.46461e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 4.17182e+01 1.97494e-04 DD step 1940499 load imb.: force 23.5% Step Time Lambda 1940500 38810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05841e+03 1.21195e+04 5.45369e+01 6.52282e+01 -9.10716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44914e+04 -1.52540e+04 -1.25519e+05 3.14304e+04 -9.40889e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 9.80288e+01 1.96812e-04 DD step 1940999 load imb.: force 25.7% Step Time Lambda 1941000 38820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10190e+03 1.22334e+04 2.85697e+01 6.21369e+01 -9.10375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48866e+04 -1.53390e+04 -1.25837e+05 3.11305e+04 -9.47066e+04 Temperature Pressure (bar) Constr. rmsd 2.97778e+02 2.60493e+01 1.98853e-04 DD step 1941499 load imb.: force 21.4% Step Time Lambda 1941500 38830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06741e+03 1.21483e+04 4.48669e+01 6.71538e+01 -9.09758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51034e+04 -1.52327e+04 -1.25984e+05 3.15488e+04 -9.44355e+04 Temperature Pressure (bar) Constr. rmsd 3.01780e+02 9.87250e+01 1.96834e-04 DD step 1941999 load imb.: force 22.8% Step Time Lambda 1942000 38840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22727e+03 1.20803e+04 2.66700e+01 6.72402e+01 -9.16959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46103e+04 -1.52611e+04 -1.26166e+05 3.11327e+04 -9.50331e+04 Temperature Pressure (bar) Constr. rmsd 2.97800e+02 -5.94714e+01 1.90704e-04 DD step 1942499 load imb.: force 19.6% Step Time Lambda 1942500 38850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15375e+03 1.21270e+04 2.04156e+01 6.40198e+01 -9.15754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43779e+04 -1.51760e+04 -1.25764e+05 3.14777e+04 -9.42865e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 6.45003e+01 1.98158e-04 DD step 1942999 load imb.: force 20.4% Step Time Lambda 1943000 38860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39398e+03 1.22652e+04 3.41693e+01 5.52836e+01 -9.09583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54572e+04 -1.54306e+04 -1.26098e+05 3.15406e+04 -9.45569e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 7.94269e+00 2.04390e-04 DD step 1943499 load imb.: force 19.0% Step Time Lambda 1943500 38870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08424e+03 1.22362e+04 3.24429e+01 6.28025e+01 -9.13019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51046e+04 -1.52642e+04 -1.26255e+05 3.08883e+04 -9.53667e+04 Temperature Pressure (bar) Constr. rmsd 2.95461e+02 6.96490e+01 2.03163e-04 DD step 1943999 load imb.: force 19.8% Step Time Lambda 1944000 38880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06171e+03 1.22635e+04 2.20171e+01 6.48224e+01 -9.12413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48759e+04 -1.53532e+04 -1.26058e+05 3.16966e+04 -9.43617e+04 Temperature Pressure (bar) Constr. rmsd 3.03193e+02 -1.40561e+01 1.98938e-04 DD step 1944499 load imb.: force 27.2% Step Time Lambda 1944500 38890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10291e+03 1.22993e+04 2.53448e+01 4.96458e+01 -9.05754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52572e+04 -1.52960e+04 -1.25651e+05 3.18141e+04 -9.38373e+04 Temperature Pressure (bar) Constr. rmsd 3.04318e+02 5.16423e+01 2.00359e-04 DD step 1944999 load imb.: force 17.6% Step Time Lambda 1945000 38900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22243e+03 1.23778e+04 3.54545e+01 5.88065e+01 -9.08834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53082e+04 -1.53609e+04 -1.25858e+05 3.15900e+04 -9.42680e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 1.54895e+02 2.02114e-04 DD step 1945499 load imb.: force 18.1% Step Time Lambda 1945500 38910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09317e+03 1.25202e+04 3.02727e+01 4.65575e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48523e+04 -1.53835e+04 -1.25842e+05 3.17931e+04 -9.40485e+04 Temperature Pressure (bar) Constr. rmsd 3.04116e+02 -4.50518e+00 1.96306e-04 DD step 1945999 load imb.: force 21.3% Step Time Lambda 1946000 38920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91177e+03 1.21805e+04 3.69276e+01 5.30859e+01 -9.16591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41888e+04 -1.51706e+04 -1.25836e+05 3.15057e+04 -9.43306e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 -6.50632e+01 1.90784e-04 DD step 1946499 load imb.: force 19.7% Step Time Lambda 1946500 38930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95765e+03 1.21689e+04 3.87595e+01 7.93004e+01 -9.07434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45502e+04 -1.52436e+04 -1.25292e+05 3.13214e+04 -9.39711e+04 Temperature Pressure (bar) Constr. rmsd 2.99604e+02 -1.53956e+00 2.00354e-04 DD step 1946999 load imb.: force 18.5% Step Time Lambda 1947000 38940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05887e+03 1.23472e+04 2.85618e+01 7.87310e+01 -9.09036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50876e+04 -1.52644e+04 -1.25742e+05 3.13204e+04 -9.44219e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 -6.68096e+00 1.89815e-04 DD step 1947499 load imb.: force 17.8% Step Time Lambda 1947500 38950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97044e+03 1.24272e+04 2.96548e+01 6.50203e+01 -9.10430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51662e+04 -1.54361e+04 -1.26153e+05 3.12586e+04 -9.48945e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 1.10256e+01 2.00604e-04 DD step 1947999 load imb.: force 21.7% Step Time Lambda 1948000 38960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13671e+03 1.20877e+04 3.65577e+01 4.88672e+01 -9.16256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42640e+04 -1.51118e+04 -1.25692e+05 3.09664e+04 -9.47252e+04 Temperature Pressure (bar) Constr. rmsd 2.96208e+02 -6.15349e+01 1.92849e-04 DD step 1948499 load imb.: force 21.5% Step Time Lambda 1948500 38970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24631e+03 1.22641e+04 2.80210e+01 5.49773e+01 -9.12078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51836e+04 -1.53617e+04 -1.26160e+05 3.16795e+04 -9.44803e+04 Temperature Pressure (bar) Constr. rmsd 3.03029e+02 9.96931e+01 1.96649e-04 DD step 1948999 load imb.: force 23.6% Step Time Lambda 1949000 38980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94244e+03 1.24063e+04 3.00029e+01 6.13008e+01 -9.13659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46413e+04 -1.52594e+04 -1.25827e+05 3.15229e+04 -9.43037e+04 Temperature Pressure (bar) Constr. rmsd 3.01532e+02 -1.58088e+01 1.95568e-04 DD step 1949499 load imb.: force 20.0% Step Time Lambda 1949500 38990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16234e+03 1.21814e+04 3.32796e+01 5.69859e+01 -9.09458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47683e+04 -1.53131e+04 -1.25593e+05 3.20482e+04 -9.35450e+04 Temperature Pressure (bar) Constr. rmsd 3.06557e+02 -3.50761e+01 2.02177e-04 DD step 1949999 load imb.: force 17.7% Step Time Lambda 1950000 39000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12102e+03 1.23775e+04 3.68059e+01 6.46819e+01 -9.13696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51844e+04 -1.54539e+04 -1.26408e+05 3.15119e+04 -9.48959e+04 Temperature Pressure (bar) Constr. rmsd 3.01426e+02 -5.61440e+01 2.00014e-04 DD step 1950499 load imb.: force 20.9% Step Time Lambda 1950500 39010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23393e+03 1.22539e+04 2.95537e+01 5.87600e+01 -9.14825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46049e+04 -1.51273e+04 -1.25639e+05 3.17483e+04 -9.38902e+04 Temperature Pressure (bar) Constr. rmsd 3.03688e+02 3.20489e+01 2.00076e-04 DD step 1950999 load imb.: force 17.3% Step Time Lambda 1951000 39020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13200e+03 1.23401e+04 4.51118e+01 7.50493e+01 -9.09592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47706e+04 -1.52180e+04 -1.25356e+05 3.08380e+04 -9.45176e+04 Temperature Pressure (bar) Constr. rmsd 2.94980e+02 -4.49805e+01 1.85926e-04 DD step 1951499 load imb.: force 22.9% Step Time Lambda 1951500 39030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05618e+03 1.21549e+04 3.89439e+01 5.33034e+01 -9.09395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52539e+04 -1.52060e+04 -1.26096e+05 3.15016e+04 -9.45945e+04 Temperature Pressure (bar) Constr. rmsd 3.01328e+02 4.26113e+01 2.00723e-04 DD step 1951999 load imb.: force 22.0% Step Time Lambda 1952000 39040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98825e+03 1.23233e+04 3.57156e+01 6.28505e+01 -9.11746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52204e+04 -1.52659e+04 -1.26251e+05 3.16324e+04 -9.46185e+04 Temperature Pressure (bar) Constr. rmsd 3.02579e+02 -2.25224e+01 2.04561e-04 DD step 1952499 load imb.: force 19.3% Step Time Lambda 1952500 39050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96433e+03 1.21745e+04 3.84912e+01 8.34430e+01 -9.12946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43753e+04 -1.51197e+04 -1.25529e+05 3.09798e+04 -9.45491e+04 Temperature Pressure (bar) Constr. rmsd 2.96337e+02 -3.24550e+01 1.88614e-04 DD step 1952999 load imb.: force 22.6% Step Time Lambda 1953000 39060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06109e+03 1.21616e+04 3.26360e+01 6.11500e+01 -9.11559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47717e+04 -1.51550e+04 -1.25766e+05 3.10023e+04 -9.47639e+04 Temperature Pressure (bar) Constr. rmsd 2.96552e+02 -2.61628e+01 1.93102e-04 DD step 1953499 load imb.: force 19.0% Step Time Lambda 1953500 39070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04288e+03 1.22447e+04 3.60452e+01 4.38860e+01 -9.15512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42961e+04 -1.51315e+04 -1.25611e+05 3.15921e+04 -9.40191e+04 Temperature Pressure (bar) Constr. rmsd 3.02194e+02 -1.28329e+01 2.03211e-04 DD step 1953999 load imb.: force 23.3% Step Time Lambda 1954000 39080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15769e+03 1.21668e+04 3.21364e+01 6.68944e+01 -9.10464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46787e+04 -1.51836e+04 -1.25485e+05 3.16588e+04 -9.38264e+04 Temperature Pressure (bar) Constr. rmsd 3.02832e+02 6.40628e+01 1.98476e-04 DD step 1954499 load imb.: force 17.6% Step Time Lambda 1954500 39090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04704e+03 1.21226e+04 4.58030e+01 6.61510e+01 -9.15075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44956e+04 -1.53014e+04 -1.26023e+05 3.15489e+04 -9.44739e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 -6.88535e+01 1.93820e-04 DD step 1954999 load imb.: force 19.2% Step Time Lambda 1955000 39100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05442e+03 1.22011e+04 3.91472e+01 6.91914e+01 -9.16064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46023e+04 -1.52414e+04 -1.26086e+05 3.10425e+04 -9.50436e+04 Temperature Pressure (bar) Constr. rmsd 2.96937e+02 -6.67019e+01 1.92332e-04 DD step 1955499 load imb.: force 17.9% Step Time Lambda 1955500 39110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10805e+03 1.23740e+04 2.22946e+01 5.38586e+01 -9.07451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51693e+04 -1.53700e+04 -1.25726e+05 3.09227e+04 -9.48035e+04 Temperature Pressure (bar) Constr. rmsd 2.95790e+02 -2.29248e+01 1.91961e-04 DD step 1955999 load imb.: force 21.5% Step Time Lambda 1956000 39120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12402e+03 1.22423e+04 2.39021e+01 7.34158e+01 -9.10299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46885e+04 -1.53515e+04 -1.25606e+05 3.17401e+04 -9.38662e+04 Temperature Pressure (bar) Constr. rmsd 3.03610e+02 2.03858e+01 2.04247e-04 DD step 1956499 load imb.: force 18.2% Step Time Lambda 1956500 39130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07679e+03 1.23277e+04 3.51846e+01 5.51958e+01 -9.15329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40216e+04 -1.53433e+04 -1.25403e+05 3.11989e+04 -9.42040e+04 Temperature Pressure (bar) Constr. rmsd 2.98433e+02 -2.70359e+01 1.94409e-04 DD step 1956999 load imb.: force 21.7% Step Time Lambda 1957000 39140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18453e+03 1.22970e+04 4.28053e+01 7.52649e+01 -9.15968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53632e+04 -1.53548e+04 -1.26715e+05 3.11851e+04 -9.55301e+04 Temperature Pressure (bar) Constr. rmsd 2.98300e+02 6.03975e+01 1.88538e-04 DD step 1957499 load imb.: force 18.8% Step Time Lambda 1957500 39150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01734e+03 1.22030e+04 3.58826e+01 5.80892e+01 -9.11888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42797e+04 -1.51608e+04 -1.25315e+05 3.10216e+04 -9.42933e+04 Temperature Pressure (bar) Constr. rmsd 2.96736e+02 -1.19265e+01 1.83166e-04 DD step 1957999 load imb.: force 16.4% Step Time Lambda 1958000 39160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12429e+03 1.22030e+04 3.53178e+01 7.15902e+01 -9.12101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42537e+04 -1.52118e+04 -1.25241e+05 3.16277e+04 -9.36138e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 4.95428e+01 1.96016e-04 DD step 1958499 load imb.: force 22.1% Step Time Lambda 1958500 39170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16616e+03 1.21797e+04 2.74619e+01 4.07896e+01 -9.14395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47755e+04 -1.54360e+04 -1.26237e+05 3.16143e+04 -9.46225e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 -6.75035e+01 1.99231e-04 DD step 1958999 load imb.: force 21.4% Step Time Lambda 1959000 39180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06709e+03 1.23277e+04 3.10712e+01 5.58911e+01 -9.13140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49729e+04 -1.52685e+04 -1.26074e+05 3.08633e+04 -9.52103e+04 Temperature Pressure (bar) Constr. rmsd 2.95223e+02 -2.61669e+01 2.06707e-04 DD step 1959499 load imb.: force 18.6% Step Time Lambda 1959500 39190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03352e+03 1.21532e+04 2.54826e+01 8.08500e+01 -9.17921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45940e+04 -1.52127e+04 -1.26306e+05 3.12156e+04 -9.50902e+04 Temperature Pressure (bar) Constr. rmsd 2.98592e+02 7.81986e+01 1.85730e-04 DD step 1959999 load imb.: force 20.8% Step Time Lambda 1960000 39200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11596e+03 1.21340e+04 2.60263e+01 4.39772e+01 -9.13403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46022e+04 -1.52843e+04 -1.25907e+05 3.15631e+04 -9.43438e+04 Temperature Pressure (bar) Constr. rmsd 3.01916e+02 1.01299e+02 1.96217e-04 DD step 1960499 load imb.: force 21.5% Step Time Lambda 1960500 39210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11534e+03 1.21525e+04 3.56639e+01 6.53560e+01 -9.08908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46826e+04 -1.53042e+04 -1.25509e+05 3.17849e+04 -9.37238e+04 Temperature Pressure (bar) Constr. rmsd 3.04038e+02 -2.17235e+01 2.11150e-04 DD step 1960999 load imb.: force 23.2% Step Time Lambda 1961000 39220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13209e+03 1.22762e+04 2.78573e+01 5.39017e+01 -9.14486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51644e+04 -1.53663e+04 -1.26489e+05 3.17834e+04 -9.47059e+04 Temperature Pressure (bar) Constr. rmsd 3.04023e+02 9.81949e+00 2.04447e-04 DD step 1961499 load imb.: force 22.6% Step Time Lambda 1961500 39230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15235e+03 1.22403e+04 3.90218e+01 5.23527e+01 -9.12580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54128e+04 -1.52781e+04 -1.26465e+05 3.12146e+04 -9.52502e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 -3.13119e+01 2.02550e-04 DD step 1961999 load imb.: force 22.6% Step Time Lambda 1962000 39240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02727e+03 1.22878e+04 3.96912e+01 9.67276e+01 -9.12134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52058e+04 -1.53477e+04 -1.26315e+05 3.10490e+04 -9.52664e+04 Temperature Pressure (bar) Constr. rmsd 2.96999e+02 3.05088e+01 1.89293e-04 DD step 1962499 load imb.: force 16.7% Step Time Lambda 1962500 39250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09870e+03 1.25206e+04 3.22894e+01 6.39169e+01 -9.15454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54879e+04 -1.53619e+04 -1.26680e+05 3.14657e+04 -9.52141e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 -2.87177e+01 2.02463e-04 DD step 1962999 load imb.: force 22.8% Step Time Lambda 1963000 39260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17406e+03 1.24640e+04 4.43863e+01 9.01047e+01 -9.12633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46713e+04 -1.54669e+04 -1.25629e+05 3.11375e+04 -9.44915e+04 Temperature Pressure (bar) Constr. rmsd 2.97845e+02 -1.40931e+01 1.90988e-04 DD step 1963499 load imb.: force 18.9% Step Time Lambda 1963500 39270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11140e+03 1.22921e+04 3.17988e+01 7.40497e+01 -9.12573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49255e+04 -1.52849e+04 -1.25958e+05 3.13693e+04 -9.45891e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 -4.97202e+01 1.91964e-04 DD step 1963999 load imb.: force 18.8% Step Time Lambda 1964000 39280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33941e+03 1.23050e+04 2.53294e+01 6.87118e+01 -9.14833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51431e+04 -1.53516e+04 -1.26240e+05 3.10346e+04 -9.52049e+04 Temperature Pressure (bar) Constr. rmsd 2.96861e+02 1.92153e+01 1.97295e-04 DD step 1964499 load imb.: force 18.8% Step Time Lambda 1964500 39290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26472e+03 1.22015e+04 2.09715e+01 7.29173e+01 -9.11075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48695e+04 -1.53346e+04 -1.25752e+05 3.10962e+04 -9.46553e+04 Temperature Pressure (bar) Constr. rmsd 2.97451e+02 -3.47942e+01 1.87016e-04 DD step 1964999 load imb.: force 19.5% Step Time Lambda 1965000 39300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83007e+03 1.21255e+04 3.38796e+01 6.85204e+01 -9.09124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51884e+04 -1.51806e+04 -1.26223e+05 3.16017e+04 -9.46216e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 1.46955e+02 2.00069e-04 DD step 1965499 load imb.: force 18.6% Step Time Lambda 1965500 39310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03064e+03 1.22265e+04 3.43134e+01 6.19044e+01 -9.14507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44685e+04 -1.52390e+04 -1.25805e+05 3.15796e+04 -9.42252e+04 Temperature Pressure (bar) Constr. rmsd 3.02074e+02 -7.73275e+01 1.92904e-04 DD step 1965999 load imb.: force 18.1% Step Time Lambda 1966000 39320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79356e+03 1.23425e+04 3.53846e+01 6.44857e+01 -9.12968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49453e+04 -1.52009e+04 -1.26207e+05 3.15898e+04 -9.46174e+04 Temperature Pressure (bar) Constr. rmsd 3.02171e+02 3.65429e+00 1.89225e-04 DD step 1966499 load imb.: force 20.7% Step Time Lambda 1966500 39330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06804e+03 1.23574e+04 3.35946e+01 6.91539e+01 -9.10101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46141e+04 -1.53209e+04 -1.25417e+05 3.14951e+04 -9.39217e+04 Temperature Pressure (bar) Constr. rmsd 3.01266e+02 -6.54397e+01 1.94557e-04 DD step 1966999 load imb.: force 24.4% Step Time Lambda 1967000 39340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09991e+03 1.21269e+04 1.91590e+01 7.62598e+01 -9.11447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46048e+04 -1.52782e+04 -1.25705e+05 3.12441e+04 -9.44614e+04 Temperature Pressure (bar) Constr. rmsd 2.98865e+02 -1.33586e+01 1.95337e-04 DD step 1967499 load imb.: force 21.2% Step Time Lambda 1967500 39350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01293e+03 1.24203e+04 3.05689e+01 3.74919e+01 -9.13363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45915e+04 -1.53268e+04 -1.25753e+05 3.12046e+04 -9.45487e+04 Temperature Pressure (bar) Constr. rmsd 2.98487e+02 -1.12479e+01 1.92083e-04 DD step 1967999 load imb.: force 20.3% Step Time Lambda 1968000 39360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26080e+03 1.22806e+04 3.85426e+01 7.10845e+01 -9.08495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47854e+04 -1.52806e+04 -1.25264e+05 3.12700e+04 -9.39944e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 8.20361e+00 1.96511e-04 DD step 1968499 load imb.: force 17.2% Step Time Lambda 1968500 39370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50563e+03 1.24311e+04 2.59752e+01 6.41333e+01 -9.16424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46556e+04 -1.55908e+04 -1.25862e+05 3.08065e+04 -9.50555e+04 Temperature Pressure (bar) Constr. rmsd 2.94679e+02 -2.57206e+01 1.94910e-04 DD step 1968999 load imb.: force 21.4% Step Time Lambda 1969000 39380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01505e+03 1.22632e+04 2.93676e+01 6.52058e+01 -9.13292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43421e+04 -1.52571e+04 -1.25556e+05 3.13085e+04 -9.42470e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 -1.05391e+02 1.93710e-04 DD step 1969499 load imb.: force 20.1% Step Time Lambda 1969500 39390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10799e+03 1.21314e+04 3.68152e+01 4.38481e+01 -9.15095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44246e+04 -1.52748e+04 -1.25889e+05 3.22480e+04 -9.36408e+04 Temperature Pressure (bar) Constr. rmsd 3.08468e+02 -3.79456e+01 2.02228e-04 DD step 1969999 load imb.: force 21.6% Step Time Lambda 1970000 39400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00858e+03 1.23905e+04 2.74987e+01 6.19610e+01 -9.11740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45178e+04 -1.53486e+04 -1.25552e+05 3.20722e+04 -9.34797e+04 Temperature Pressure (bar) Constr. rmsd 3.06786e+02 -7.98670e+01 2.06662e-04 DD step 1970499 load imb.: force 19.9% Step Time Lambda 1970500 39410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05867e+03 1.23697e+04 2.69687e+01 6.40191e+01 -9.11669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49424e+04 -1.52905e+04 -1.25880e+05 3.17902e+04 -9.40902e+04 Temperature Pressure (bar) Constr. rmsd 3.04089e+02 9.25990e+01 1.99124e-04 DD step 1970999 load imb.: force 22.0% Step Time Lambda 1971000 39420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06891e+03 1.21077e+04 2.65111e+01 6.39556e+01 -9.13690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48892e+04 -1.51983e+04 -1.26189e+05 3.15061e+04 -9.46834e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 4.02880e+00 1.92487e-04 DD step 1971499 load imb.: force 21.0% Step Time Lambda 1971500 39430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09123e+03 1.21244e+04 1.73018e+01 6.50072e+01 -9.10815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46911e+04 -1.51782e+04 -1.25653e+05 3.14055e+04 -9.42474e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 -5.31732e+01 1.83817e-04 DD step 1971999 load imb.: force 19.5% Step Time Lambda 1972000 39440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05908e+03 1.20554e+04 4.61157e+01 4.64867e+01 -9.11931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44067e+04 -1.51257e+04 -1.25519e+05 3.14443e+04 -9.40742e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 1.03459e+02 1.98817e-04 DD step 1972499 load imb.: force 18.3% Step Time Lambda 1972500 39450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13409e+03 1.23100e+04 3.22699e+01 4.78111e+01 -9.14014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51343e+04 -1.52574e+04 -1.26269e+05 3.15784e+04 -9.46905e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 -2.04918e+01 2.09638e-04 DD step 1972999 load imb.: force 24.3% Step Time Lambda 1973000 39460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83732e+03 1.24102e+04 5.16791e+01 6.69028e+01 -9.14804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48534e+04 -1.52098e+04 -1.26177e+05 3.14531e+04 -9.47243e+04 Temperature Pressure (bar) Constr. rmsd 3.00864e+02 -1.01002e+02 1.81703e-04 DD step 1973499 load imb.: force 22.0% Step Time Lambda 1973500 39470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03180e+03 1.21890e+04 2.36170e+01 6.22982e+01 -9.14434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46322e+04 -1.52977e+04 -1.26066e+05 3.10045e+04 -9.50620e+04 Temperature Pressure (bar) Constr. rmsd 2.96573e+02 -1.47737e+02 1.92030e-04 DD step 1973999 load imb.: force 21.8% Step Time Lambda 1974000 39480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03660e+03 1.22351e+04 2.23076e+01 6.48115e+01 -9.11878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48170e+04 -1.52022e+04 -1.25848e+05 3.06776e+04 -9.51705e+04 Temperature Pressure (bar) Constr. rmsd 2.93446e+02 6.01395e+01 1.87284e-04 DD step 1974499 load imb.: force 20.6% Step Time Lambda 1974500 39490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13407e+03 1.21862e+04 2.51274e+01 6.13751e+01 -9.13694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46423e+04 -1.52735e+04 -1.25879e+05 3.14016e+04 -9.44769e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 6.62552e+01 2.02613e-04 DD step 1974999 load imb.: force 19.7% Step Time Lambda 1975000 39500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21502e+03 1.23918e+04 3.85940e+01 4.37620e+01 -9.09945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53279e+04 -1.52502e+04 -1.25883e+05 3.12286e+04 -9.46548e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 1.46603e+02 2.07413e-04 DD step 1975499 load imb.: force 20.5% Step Time Lambda 1975500 39510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97543e+03 1.20188e+04 2.59718e+01 6.42253e+01 -9.06327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45516e+04 -1.51196e+04 -1.25219e+05 3.13294e+04 -9.38900e+04 Temperature Pressure (bar) Constr. rmsd 2.99681e+02 6.88480e+01 1.94655e-04 DD step 1975999 load imb.: force 21.4% Step Time Lambda 1976000 39520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89898e+03 1.24301e+04 3.69462e+01 6.36339e+01 -9.11061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49407e+04 -1.52514e+04 -1.25869e+05 3.19043e+04 -9.39642e+04 Temperature Pressure (bar) Constr. rmsd 3.05180e+02 -6.78643e+01 2.02980e-04 DD step 1976499 load imb.: force 24.3% Step Time Lambda 1976500 39530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07186e+03 1.20735e+04 3.06676e+01 4.87417e+01 -9.12561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41009e+04 -1.51195e+04 -1.25252e+05 3.10442e+04 -9.42075e+04 Temperature Pressure (bar) Constr. rmsd 2.96953e+02 -2.52385e-01 1.91618e-04 DD step 1976999 load imb.: force 22.3% Step Time Lambda 1977000 39540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03086e+03 1.24193e+04 1.53788e+01 6.21969e+01 -9.14663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46332e+04 -1.51948e+04 -1.25767e+05 3.15709e+04 -9.41957e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 -5.50590e+01 1.93217e-04 DD step 1977499 load imb.: force 18.7% Step Time Lambda 1977500 39550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13467e+03 1.22124e+04 4.35865e+01 6.32336e+01 -9.07895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52158e+04 -1.52705e+04 -1.25822e+05 3.10989e+04 -9.47231e+04 Temperature Pressure (bar) Constr. rmsd 2.97476e+02 7.50066e+00 1.88479e-04 DD step 1977999 load imb.: force 18.8% Step Time Lambda 1978000 39560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11744e+03 1.22503e+04 2.65865e+01 4.50432e+01 -9.10975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46119e+04 -1.51570e+04 -1.25427e+05 3.11916e+04 -9.42354e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 -7.26135e+01 2.10107e-04 DD step 1978499 load imb.: force 21.7% Step Time Lambda 1978500 39570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06139e+03 1.23503e+04 2.24278e+01 4.31681e+01 -9.11353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47118e+04 -1.52276e+04 -1.25597e+05 3.09000e+04 -9.46974e+04 Temperature Pressure (bar) Constr. rmsd 2.95573e+02 4.45974e+01 2.01237e-04 DD step 1978999 load imb.: force 18.4% Step Time Lambda 1979000 39580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84297e+03 1.22512e+04 1.76998e+01 5.47284e+01 -9.07778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53574e+04 -1.51554e+04 -1.26124e+05 3.16053e+04 -9.45188e+04 Temperature Pressure (bar) Constr. rmsd 3.02320e+02 4.60033e+01 1.93530e-04 DD step 1979499 load imb.: force 18.9% Step Time Lambda 1979500 39590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13641e+03 1.22002e+04 1.72310e+01 4.11199e+01 -9.09044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49362e+04 -1.52411e+04 -1.25687e+05 3.16164e+04 -9.40705e+04 Temperature Pressure (bar) Constr. rmsd 3.02426e+02 1.89859e+01 1.95640e-04 DD step 1979999 load imb.: force 16.6% Step Time Lambda 1980000 39600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96211e+03 1.23180e+04 2.64495e+01 7.19783e+01 -9.14174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44441e+04 -1.52004e+04 -1.25683e+05 3.09286e+04 -9.47548e+04 Temperature Pressure (bar) Constr. rmsd 2.95847e+02 -1.00339e+02 1.91152e-04 DD step 1980499 load imb.: force 20.4% Step Time Lambda 1980500 39610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18974e+03 1.21982e+04 2.89503e+01 6.43701e+01 -9.12444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44182e+04 -1.52988e+04 -1.25480e+05 3.13924e+04 -9.40877e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -4.21794e+01 1.96818e-04 DD step 1980999 load imb.: force 18.6% Step Time Lambda 1981000 39620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78203e+03 1.22157e+04 2.36783e+01 5.45890e+01 -9.12057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46179e+04 -1.50708e+04 -1.25818e+05 3.16389e+04 -9.41795e+04 Temperature Pressure (bar) Constr. rmsd 3.02642e+02 6.78439e+01 2.00128e-04 DD step 1981499 load imb.: force 21.4% Step Time Lambda 1981500 39630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02921e+03 1.24420e+04 3.05576e+01 5.49174e+01 -9.12037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50383e+04 -1.52981e+04 -1.25983e+05 3.16297e+04 -9.43538e+04 Temperature Pressure (bar) Constr. rmsd 3.02554e+02 6.12404e+01 1.98257e-04 DD step 1981999 load imb.: force 22.5% Step Time Lambda 1982000 39640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08945e+03 1.22949e+04 3.05011e+01 6.32928e+01 -9.15486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50950e+04 -1.53946e+04 -1.26560e+05 3.18641e+04 -9.46960e+04 Temperature Pressure (bar) Constr. rmsd 3.04795e+02 -5.81478e+01 2.08005e-04 DD step 1982499 load imb.: force 20.7% Step Time Lambda 1982500 39650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01698e+03 1.21184e+04 2.07930e+01 7.22617e+01 -9.16552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40660e+04 -1.51173e+04 -1.25610e+05 3.17957e+04 -9.38144e+04 Temperature Pressure (bar) Constr. rmsd 3.04141e+02 -1.51623e+00 1.90126e-04 DD step 1982999 load imb.: force 24.0% Step Time Lambda 1983000 39660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18471e+03 1.23870e+04 3.42607e+01 7.61812e+01 -9.08334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54428e+04 -1.54240e+04 -1.26018e+05 3.14340e+04 -9.45840e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 -7.12914e+01 1.99368e-04 DD step 1983499 load imb.: force 20.1% Step Time Lambda 1983500 39670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40466e+03 1.21190e+04 3.08470e+01 6.95575e+01 -9.15073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45183e+04 -1.53316e+04 -1.25733e+05 3.18054e+04 -9.39278e+04 Temperature Pressure (bar) Constr. rmsd 3.04235e+02 9.74944e+00 1.96337e-04 DD step 1983999 load imb.: force 21.4% Step Time Lambda 1984000 39680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30485e+03 1.22928e+04 2.76128e+01 8.99812e+01 -9.09701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52455e+04 -1.53935e+04 -1.25894e+05 3.12628e+04 -9.46311e+04 Temperature Pressure (bar) Constr. rmsd 2.99044e+02 1.06647e+02 2.02010e-04 DD step 1984499 load imb.: force 18.0% Step Time Lambda 1984500 39690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32922e+03 1.23477e+04 2.50705e+01 5.98883e+01 -9.15518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51105e+04 -1.53371e+04 -1.26238e+05 3.20340e+04 -9.42035e+04 Temperature Pressure (bar) Constr. rmsd 3.06421e+02 7.61385e+00 1.94828e-04 DD step 1984999 load imb.: force 18.5% Step Time Lambda 1985000 39700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07740e+03 1.23488e+04 3.56021e+01 6.29000e+01 -9.14095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43667e+04 -1.52602e+04 -1.25512e+05 3.12068e+04 -9.43050e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 -5.04065e+01 1.92752e-04 DD step 1985499 load imb.: force 21.9% Step Time Lambda 1985500 39710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00042e+03 1.22860e+04 3.03523e+01 5.93014e+01 -9.16820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47061e+04 -1.52621e+04 -1.26274e+05 3.15122e+04 -9.47619e+04 Temperature Pressure (bar) Constr. rmsd 3.01429e+02 -4.17502e+01 2.03898e-04 DD step 1985999 load imb.: force 18.3% Step Time Lambda 1986000 39720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14398e+03 1.20812e+04 1.86715e+01 6.59273e+01 -9.11700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39702e+04 -1.51147e+04 -1.24945e+05 3.11291e+04 -9.38160e+04 Temperature Pressure (bar) Constr. rmsd 2.97765e+02 -2.48876e+01 2.04308e-04 DD step 1986499 load imb.: force 22.7% Step Time Lambda 1986500 39730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08943e+03 1.21812e+04 4.53226e+01 6.82025e+01 -9.08554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50311e+04 -1.53789e+04 -1.25881e+05 3.15607e+04 -9.43206e+04 Temperature Pressure (bar) Constr. rmsd 3.01893e+02 3.99087e+01 1.91867e-04 DD step 1986999 load imb.: force 20.2% Step Time Lambda 1987000 39740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04843e+03 1.23413e+04 3.30648e+01 5.11575e+01 -9.11447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50974e+04 -1.53583e+04 -1.26126e+05 3.11241e+04 -9.50022e+04 Temperature Pressure (bar) Constr. rmsd 2.97717e+02 -3.36693e+01 1.94902e-04 DD step 1987499 load imb.: force 24.5% Step Time Lambda 1987500 39750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06879e+03 1.21978e+04 3.38972e+01 5.78698e+01 -9.11439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47817e+04 -1.52452e+04 -1.25812e+05 3.10623e+04 -9.47502e+04 Temperature Pressure (bar) Constr. rmsd 2.97126e+02 5.02840e+01 1.96336e-04 DD step 1987999 load imb.: force 20.1% Step Time Lambda 1988000 39760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80043e+03 1.24578e+04 3.06984e+01 5.72338e+01 -9.11337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56916e+04 -1.53694e+04 -1.26848e+05 3.15529e+04 -9.52956e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 1.13744e+02 1.92190e-04 DD step 1988499 load imb.: force 23.4% Step Time Lambda 1988500 39770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19293e+03 1.22068e+04 3.47482e+01 7.85805e+01 -9.13024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49946e+04 -1.53066e+04 -1.26091e+05 3.12922e+04 -9.47983e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 6.86151e+01 1.90526e-04 DD step 1988999 load imb.: force 17.1% Step Time Lambda 1989000 39780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08996e+03 1.21538e+04 3.39166e+01 4.15491e+01 -9.12112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44360e+04 -1.51738e+04 -1.25502e+05 3.19794e+04 -9.35223e+04 Temperature Pressure (bar) Constr. rmsd 3.05899e+02 -5.12897e+01 1.96006e-04 DD step 1989499 load imb.: force 20.7% Step Time Lambda 1989500 39790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36869e+03 1.22595e+04 1.95768e+01 5.69876e+01 -9.11248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48031e+04 -1.53885e+04 -1.25612e+05 3.14493e+04 -9.41622e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 1.08672e+02 1.96796e-04 DD step 1989999 load imb.: force 23.8% Step Time Lambda 1990000 39800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83190e+03 1.21013e+04 2.85553e+01 4.40462e+01 -9.08381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43281e+04 -1.50444e+04 -1.25205e+05 3.15313e+04 -9.36735e+04 Temperature Pressure (bar) Constr. rmsd 3.01612e+02 8.55838e+01 1.96625e-04 DD step 1990499 load imb.: force 19.4% Step Time Lambda 1990500 39810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10627e+03 1.22757e+04 2.19130e+01 4.73857e+01 -9.09088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53853e+04 -1.53017e+04 -1.26145e+05 3.15978e+04 -9.45467e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 3.38305e+01 1.87457e-04 DD step 1990999 load imb.: force 23.1% Step Time Lambda 1991000 39820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99514e+03 1.20395e+04 2.64314e+01 2.98260e+01 -9.10016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41663e+04 -1.52206e+04 -1.25298e+05 3.08501e+04 -9.44474e+04 Temperature Pressure (bar) Constr. rmsd 2.95096e+02 -7.80125e+01 1.91521e-04 DD step 1991499 load imb.: force 22.3% Step Time Lambda 1991500 39830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13704e+03 1.23439e+04 2.82633e+01 6.24916e+01 -9.08066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51576e+04 -1.53038e+04 -1.25696e+05 3.16423e+04 -9.40539e+04 Temperature Pressure (bar) Constr. rmsd 3.02674e+02 -5.37670e+01 2.01833e-04 DD step 1991999 load imb.: force 21.1% Step Time Lambda 1992000 39840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05615e+03 1.22586e+04 2.83013e+01 6.78768e+01 -9.08155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44167e+04 -1.51706e+04 -1.24992e+05 3.10427e+04 -9.39492e+04 Temperature Pressure (bar) Constr. rmsd 2.96939e+02 -6.17403e+01 1.81348e-04 DD step 1992499 load imb.: force 22.0% Step Time Lambda 1992500 39850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95391e+03 1.22074e+04 2.72356e+01 6.00927e+01 -9.14603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45303e+04 -1.51841e+04 -1.25926e+05 3.13977e+04 -9.45284e+04 Temperature Pressure (bar) Constr. rmsd 3.00334e+02 -2.05105e+01 1.90808e-04 DD step 1992999 load imb.: force 21.0% Step Time Lambda 1993000 39860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09573e+03 1.21537e+04 3.99678e+01 8.18561e+01 -9.13207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47284e+04 -1.52274e+04 -1.25905e+05 3.15173e+04 -9.43880e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 4.20381e+01 1.91833e-04 DD step 1993499 load imb.: force 19.2% Step Time Lambda 1993500 39870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87777e+03 1.24469e+04 2.39909e+01 6.55115e+01 -9.07906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58814e+04 -1.53899e+04 -1.26648e+05 3.17351e+04 -9.49128e+04 Temperature Pressure (bar) Constr. rmsd 3.03562e+02 5.27713e+01 2.01501e-04 DD step 1993999 load imb.: force 19.4% Step Time Lambda 1994000 39880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00777e+03 1.24275e+04 4.83810e+01 5.74044e+01 -9.08915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54331e+04 -1.53411e+04 -1.26125e+05 3.09746e+04 -9.51501e+04 Temperature Pressure (bar) Constr. rmsd 2.96287e+02 6.66273e+01 1.98798e-04 DD step 1994499 load imb.: force 18.8% Step Time Lambda 1994500 39890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99410e+03 1.23958e+04 3.02844e+01 4.42005e+01 -9.08764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53924e+04 -1.52749e+04 -1.26079e+05 3.10064e+04 -9.50730e+04 Temperature Pressure (bar) Constr. rmsd 2.96591e+02 3.25373e+01 1.87549e-04 DD step 1994999 load imb.: force 18.1% Step Time Lambda 1995000 39900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21343e+03 1.20381e+04 1.70959e+01 4.73473e+01 -9.20774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43208e+04 -1.52300e+04 -1.26312e+05 3.10581e+04 -9.52542e+04 Temperature Pressure (bar) Constr. rmsd 2.97085e+02 -7.92161e+00 1.92041e-04 DD step 1995499 load imb.: force 20.8% Step Time Lambda 1995500 39910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03083e+03 1.23645e+04 2.57732e+01 4.36621e+01 -9.16746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50355e+04 -1.53838e+04 -1.26629e+05 3.11863e+04 -9.54429e+04 Temperature Pressure (bar) Constr. rmsd 2.98313e+02 -1.80587e+01 1.95348e-04 DD step 1995999 load imb.: force 23.2% Step Time Lambda 1996000 39920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07870e+03 1.22310e+04 2.66969e+01 6.41929e+01 -9.11968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49431e+04 -1.52051e+04 -1.25944e+05 3.16752e+04 -9.42692e+04 Temperature Pressure (bar) Constr. rmsd 3.02989e+02 6.98361e+01 1.98685e-04 DD step 1996499 load imb.: force 18.9% Step Time Lambda 1996500 39930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85735e+03 1.22811e+04 2.22458e+01 7.64603e+01 -9.11661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49562e+04 -1.51266e+04 -1.26012e+05 3.14054e+04 -9.46065e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 -6.27426e+01 2.16105e-04 DD step 1996999 load imb.: force 17.8% Step Time Lambda 1997000 39940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10184e+03 1.23373e+04 3.53187e+01 6.48691e+01 -9.09954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47182e+04 -1.53678e+04 -1.25542e+05 3.18505e+04 -9.36916e+04 Temperature Pressure (bar) Constr. rmsd 3.04666e+02 -4.40660e+01 1.99219e-04 DD step 1997499 load imb.: force 19.7% Step Time Lambda 1997500 39950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00283e+03 1.24108e+04 3.77839e+01 4.84467e+01 -9.12736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47892e+04 -1.52423e+04 -1.25805e+05 3.14883e+04 -9.43169e+04 Temperature Pressure (bar) Constr. rmsd 3.01201e+02 -1.71123e+01 2.06090e-04 DD step 1997999 load imb.: force 21.6% Step Time Lambda 1998000 39960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92434e+03 1.22476e+04 4.15849e+01 3.96054e+01 -9.06579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41473e+04 -1.51920e+04 -1.24744e+05 3.17052e+04 -9.30388e+04 Temperature Pressure (bar) Constr. rmsd 3.03276e+02 1.56320e+01 1.92315e-04 DD step 1998499 load imb.: force 20.5% Step Time Lambda 1998500 39970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03878e+03 1.23381e+04 2.88050e+01 4.59950e+01 -9.09280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47593e+04 -1.52313e+04 -1.25467e+05 3.11137e+04 -9.43532e+04 Temperature Pressure (bar) Constr. rmsd 2.97618e+02 1.05305e+02 1.96513e-04 DD step 1998999 load imb.: force 19.2% Step Time Lambda 1999000 39980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05968e+03 1.22286e+04 1.96261e+01 6.45681e+01 -9.12510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47715e+04 -1.52152e+04 -1.25865e+05 3.18237e+04 -9.40415e+04 Temperature Pressure (bar) Constr. rmsd 3.04409e+02 6.47996e+00 1.96572e-04 DD step 1999499 load imb.: force 21.5% Step Time Lambda 1999500 39990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05933e+03 1.21919e+04 3.16023e+01 6.34521e+01 -9.12084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43453e+04 -1.53049e+04 -1.25512e+05 3.13863e+04 -9.41260e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 -6.23831e+01 2.05700e-04 DD step 1999999 load imb.: force 23.9% Step Time Lambda 2000000 40000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00346e+03 1.23513e+04 3.68964e+01 5.06205e+01 -9.07466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44950e+04 -1.52167e+04 -1.25016e+05 3.17399e+04 -9.32760e+04 Temperature Pressure (bar) Constr. rmsd 3.03608e+02 -2.00820e+01 1.99925e-04 DD step 2000499 load imb.: force 23.0% Step Time Lambda 2000500 40010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03523e+03 1.22113e+04 1.55408e+01 5.09174e+01 -9.11633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45006e+04 -1.51988e+04 -1.25550e+05 3.09764e+04 -9.45734e+04 Temperature Pressure (bar) Constr. rmsd 2.96305e+02 -1.74065e+02 1.84915e-04 DD step 2000999 load imb.: force 19.8% Step Time Lambda 2001000 40020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94076e+03 1.23340e+04 2.85637e+01 5.24296e+01 -9.05514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43655e+04 -1.51801e+04 -1.24741e+05 3.16995e+04 -9.30416e+04 Temperature Pressure (bar) Constr. rmsd 3.03221e+02 -3.05658e+01 2.02681e-04 DD step 2001499 load imb.: force 23.9% Step Time Lambda 2001500 40030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01721e+03 1.23725e+04 3.09176e+01 6.59329e+01 -9.05360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45645e+04 -1.52617e+04 -1.24876e+05 3.16735e+04 -9.32022e+04 Temperature Pressure (bar) Constr. rmsd 3.02973e+02 -2.25922e+01 1.89804e-04 DD step 2001999 load imb.: force 21.3% Step Time Lambda 2002000 40040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13305e+03 1.21801e+04 2.77970e+01 6.38230e+01 -9.06947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54063e+04 -1.52563e+04 -1.25953e+05 3.10789e+04 -9.48736e+04 Temperature Pressure (bar) Constr. rmsd 2.97285e+02 6.23287e+01 2.07233e-04 DD step 2002499 load imb.: force 19.8% Step Time Lambda 2002500 40050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09716e+03 1.24508e+04 2.43498e+01 7.68495e+01 -9.09821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49647e+04 -1.53701e+04 -1.25668e+05 3.19692e+04 -9.36986e+04 Temperature Pressure (bar) Constr. rmsd 3.05801e+02 -6.98349e+00 1.94766e-04 DD step 2002999 load imb.: force 24.6% Step Time Lambda 2003000 40060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02511e+03 1.22243e+04 2.72808e+01 6.05243e+01 -9.08864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51030e+04 -1.52120e+04 -1.25864e+05 3.17710e+04 -9.40932e+04 Temperature Pressure (bar) Constr. rmsd 3.03906e+02 -6.53562e+01 2.03821e-04 DD step 2003499 load imb.: force 24.2% Step Time Lambda 2003500 40070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02707e+03 1.21803e+04 3.65549e+01 6.02394e+01 -9.12859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44504e+04 -1.52628e+04 -1.25695e+05 3.21320e+04 -9.35629e+04 Temperature Pressure (bar) Constr. rmsd 3.07358e+02 8.31365e+00 2.14963e-04 DD step 2003999 load imb.: force 17.3% Step Time Lambda 2004000 40080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11063e+03 1.23542e+04 1.73721e+01 7.23973e+01 -9.12294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49844e+04 -1.52599e+04 -1.25919e+05 3.17283e+04 -9.41908e+04 Temperature Pressure (bar) Constr. rmsd 3.03497e+02 1.89373e+01 2.01023e-04 DD step 2004499 load imb.: force 19.0% Step Time Lambda 2004500 40090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15822e+03 1.24772e+04 3.00917e+01 5.83292e+01 -9.11694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54594e+04 -1.54448e+04 -1.26350e+05 3.14490e+04 -9.49008e+04 Temperature Pressure (bar) Constr. rmsd 3.00825e+02 3.26833e+01 1.94958e-04 DD step 2004999 load imb.: force 22.6% Step Time Lambda 2005000 40100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96895e+03 1.20126e+04 2.49174e+01 5.64797e+01 -9.08761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42140e+04 -1.51657e+04 -1.25193e+05 3.16867e+04 -9.35062e+04 Temperature Pressure (bar) Constr. rmsd 3.03098e+02 -6.73963e+00 1.92378e-04 DD step 2005499 load imb.: force 20.6% Step Time Lambda 2005500 40110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03507e+03 1.24333e+04 3.03118e+01 6.26726e+01 -9.11896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53291e+04 -1.53456e+04 -1.26303e+05 3.15019e+04 -9.48010e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 9.29017e+01 1.99222e-04 DD step 2005999 load imb.: force 17.4% Step Time Lambda 2006000 40120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21768e+03 1.23824e+04 1.46810e+01 4.74770e+01 -9.12992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46080e+04 -1.53004e+04 -1.25545e+05 3.11595e+04 -9.43858e+04 Temperature Pressure (bar) Constr. rmsd 2.98055e+02 2.90231e+00 1.93727e-04 DD step 2006499 load imb.: force 21.1% Step Time Lambda 2006500 40130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92175e+03 1.20070e+04 2.88833e+01 6.50003e+01 -9.08607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43394e+04 -1.49916e+04 -1.25169e+05 3.10429e+04 -9.41262e+04 Temperature Pressure (bar) Constr. rmsd 2.96940e+02 -2.49825e+01 1.86816e-04 DD step 2006999 load imb.: force 19.9% Step Time Lambda 2007000 40140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98280e+03 1.23475e+04 2.35821e+01 6.33124e+01 -9.11498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45564e+04 -1.52813e+04 -1.25570e+05 3.12198e+04 -9.43506e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 -5.05682e+01 1.92013e-04 DD step 2007499 load imb.: force 21.6% Step Time Lambda 2007500 40150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01258e+03 1.22609e+04 2.34411e+01 6.61707e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50971e+04 -1.52274e+04 -1.26180e+05 3.17954e+04 -9.43846e+04 Temperature Pressure (bar) Constr. rmsd 3.04139e+02 4.81901e+01 1.93245e-04 DD step 2007999 load imb.: force 17.3% Step Time Lambda 2008000 40160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29592e+03 1.21302e+04 2.73442e+01 5.95373e+01 -9.12885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48376e+04 -1.51496e+04 -1.25763e+05 3.14851e+04 -9.42776e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 -1.66158e+01 2.06315e-04 DD step 2008499 load imb.: force 23.6% Step Time Lambda 2008500 40170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01107e+03 1.23344e+04 3.28143e+01 7.14286e+01 -9.02336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52349e+04 -1.52273e+04 -1.25246e+05 3.13408e+04 -9.39052e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 -1.42938e+01 1.86930e-04 DD step 2008999 load imb.: force 20.8% Step Time Lambda 2009000 40180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08227e+03 1.22739e+04 2.19108e+01 5.96456e+01 -9.10116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49437e+04 -1.53135e+04 -1.25831e+05 3.17046e+04 -9.41266e+04 Temperature Pressure (bar) Constr. rmsd 3.03270e+02 4.48091e+01 1.94277e-04 DD step 2009499 load imb.: force 23.3% Step Time Lambda 2009500 40190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05656e+03 1.21531e+04 2.13780e+01 7.91908e+01 -9.14466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48390e+04 -1.53112e+04 -1.26287e+05 3.11846e+04 -9.51019e+04 Temperature Pressure (bar) Constr. rmsd 2.98296e+02 8.10871e+01 1.93911e-04 DD step 2009999 load imb.: force 18.6% Step Time Lambda 2010000 40200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94612e+03 1.23204e+04 4.83706e+01 4.81979e+01 -9.14079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50372e+04 -1.54442e+04 -1.26526e+05 3.17443e+04 -9.47819e+04 Temperature Pressure (bar) Constr. rmsd 3.03650e+02 1.03835e+02 2.05767e-04 DD step 2010499 load imb.: force 18.9% Step Time Lambda 2010500 40210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14934e+03 1.22369e+04 3.25839e+01 4.47775e+01 -9.07732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46421e+04 -1.52229e+04 -1.25175e+05 3.12290e+04 -9.39455e+04 Temperature Pressure (bar) Constr. rmsd 2.98721e+02 -1.93054e+01 1.87175e-04 DD step 2010999 load imb.: force 19.3% Step Time Lambda 2011000 40220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20990e+03 1.22237e+04 1.96717e+01 5.66389e+01 -9.12860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48037e+04 -1.53095e+04 -1.25889e+05 3.13627e+04 -9.45266e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 -2.22769e+00 1.98592e-04 DD step 2011499 load imb.: force 19.9% Step Time Lambda 2011500 40230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30018e+03 1.22322e+04 2.95918e+01 6.08649e+01 -9.18326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46119e+04 -1.52394e+04 -1.26061e+05 3.13374e+04 -9.47237e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 8.76624e+01 1.92952e-04 DD step 2011999 load imb.: force 19.5% Step Time Lambda 2012000 40240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05095e+03 1.22885e+04 3.11877e+01 5.98563e+01 -9.14396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43598e+04 -1.50906e+04 -1.25460e+05 3.13267e+04 -9.41328e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 -5.51309e+01 2.00366e-04 DD step 2012499 load imb.: force 19.6% Step Time Lambda 2012500 40250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03427e+03 1.23362e+04 2.20111e+01 6.15767e+01 -9.07334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47201e+04 -1.52741e+04 -1.25274e+05 3.12570e+04 -9.40165e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 -4.94989e+01 1.97240e-04 DD step 2012999 load imb.: force 22.3% Step Time Lambda 2013000 40260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07940e+03 1.22944e+04 3.60693e+01 5.21455e+01 -9.12823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46893e+04 -1.51152e+04 -1.25625e+05 3.14229e+04 -9.42018e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 -2.54664e+01 1.97584e-04 DD step 2013499 load imb.: force 23.8% Step Time Lambda 2013500 40270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98756e+03 1.23682e+04 2.74647e+01 5.73433e+01 -9.15233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46217e+04 -1.54093e+04 -1.26114e+05 3.08641e+04 -9.52497e+04 Temperature Pressure (bar) Constr. rmsd 2.95230e+02 1.60072e+01 1.92335e-04 DD step 2013999 load imb.: force 20.2% Step Time Lambda 2014000 40280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98971e+03 1.21261e+04 3.31003e+01 4.78279e+01 -9.13042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45458e+04 -1.50299e+04 -1.25683e+05 3.09360e+04 -9.47472e+04 Temperature Pressure (bar) Constr. rmsd 2.95918e+02 4.86155e+01 1.93370e-04 DD step 2014499 load imb.: force 18.1% Step Time Lambda 2014500 40290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98409e+03 1.22287e+04 2.21451e+01 5.27589e+01 -9.05524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50615e+04 -1.52761e+04 -1.25602e+05 3.15415e+04 -9.40608e+04 Temperature Pressure (bar) Constr. rmsd 3.01710e+02 3.22610e+01 1.86598e-04 DD step 2014999 load imb.: force 21.0% Step Time Lambda 2015000 40300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15846e+03 1.22277e+04 3.20857e+01 4.79135e+01 -9.12757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40837e+04 -1.52850e+04 -1.25178e+05 3.16718e+04 -9.35064e+04 Temperature Pressure (bar) Constr. rmsd 3.02956e+02 -8.54470e+01 1.91212e-04 DD step 2015499 load imb.: force 21.6% Step Time Lambda 2015500 40310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01241e+03 1.22370e+04 2.37000e+01 3.90711e+01 -9.08725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54809e+04 -1.52449e+04 -1.26286e+05 3.12142e+04 -9.50719e+04 Temperature Pressure (bar) Constr. rmsd 2.98579e+02 4.16631e+01 2.01794e-04 DD step 2015999 load imb.: force 19.1% Step Time Lambda 2016000 40320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06821e+03 1.20818e+04 3.85863e+01 6.44317e+01 -9.13145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42412e+04 -1.53136e+04 -1.25616e+05 3.11330e+04 -9.44833e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 -2.20718e+01 1.89716e-04 DD step 2016499 load imb.: force 18.8% Step Time Lambda 2016500 40330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12682e+03 1.21778e+04 2.86050e+01 7.08926e+01 -9.09033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46246e+04 -1.52114e+04 -1.25335e+05 3.12535e+04 -9.40817e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 -1.88779e+00 1.86629e-04 DD step 2016999 load imb.: force 20.4% Step Time Lambda 2017000 40340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88453e+03 1.20999e+04 2.47381e+01 6.61268e+01 -9.07011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42344e+04 -1.52211e+04 -1.25081e+05 3.15388e+04 -9.35425e+04 Temperature Pressure (bar) Constr. rmsd 3.01684e+02 -2.48211e+01 1.99220e-04 DD step 2017499 load imb.: force 22.8% Step Time Lambda 2017500 40350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05132e+03 1.22367e+04 2.23704e+01 7.73013e+01 -9.11219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47749e+04 -1.51710e+04 -1.25680e+05 3.12944e+04 -9.43858e+04 Temperature Pressure (bar) Constr. rmsd 2.99346e+02 2.08217e+00 1.83522e-04 DD step 2017999 load imb.: force 19.7% Step Time Lambda 2018000 40360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96779e+03 1.23027e+04 2.34582e+01 6.04547e+01 -9.16940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51360e+04 -1.50644e+04 -1.26540e+05 3.11216e+04 -9.54184e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 -6.00557e+01 1.83109e-04 DD step 2018499 load imb.: force 24.8% Step Time Lambda 2018500 40370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05809e+03 1.22383e+04 3.02281e+01 4.03282e+01 -9.12143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48512e+04 -1.54858e+04 -1.26184e+05 3.13471e+04 -9.48372e+04 Temperature Pressure (bar) Constr. rmsd 2.99850e+02 2.60061e-01 1.95942e-04 DD step 2018999 load imb.: force 18.8% Step Time Lambda 2019000 40380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08851e+03 1.24260e+04 5.14473e+01 5.83064e+01 -9.08428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49115e+04 -1.53738e+04 -1.25504e+05 3.11725e+04 -9.43314e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 -1.56397e+01 1.85720e-04 DD step 2019499 load imb.: force 19.3% Step Time Lambda 2019500 40390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05569e+03 1.20861e+04 3.17953e+01 6.62003e+01 -9.06259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42171e+04 -1.51190e+04 -1.24722e+05 3.16537e+04 -9.30685e+04 Temperature Pressure (bar) Constr. rmsd 3.02783e+02 -4.97843e+01 1.95464e-04 DD step 2019999 load imb.: force 19.6% Step Time Lambda 2020000 40400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17899e+03 1.23034e+04 2.53281e+01 5.85492e+01 -9.12553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49164e+04 -1.53581e+04 -1.25963e+05 3.17262e+04 -9.42372e+04 Temperature Pressure (bar) Constr. rmsd 3.03477e+02 -6.91233e+01 1.97907e-04 DD step 2020499 load imb.: force 20.7% Step Time Lambda 2020500 40410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12481e+03 1.20212e+04 2.93869e+01 5.01204e+01 -9.11385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40690e+04 -1.51536e+04 -1.25136e+05 3.18206e+04 -9.33150e+04 Temperature Pressure (bar) Constr. rmsd 3.04380e+02 -4.83608e+01 1.95586e-04 DD step 2020999 load imb.: force 22.0% Step Time Lambda 2021000 40420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19723e+03 1.23389e+04 1.76473e+01 4.95194e+01 -9.15774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44089e+04 -1.52372e+04 -1.25620e+05 3.10865e+04 -9.45336e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 -3.17314e+01 1.93574e-04 DD step 2021499 load imb.: force 21.9% Step Time Lambda 2021500 40430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24201e+03 1.22378e+04 3.23720e+01 7.46929e+01 -9.11714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42628e+04 -1.51953e+04 -1.25043e+05 3.15884e+04 -9.34542e+04 Temperature Pressure (bar) Constr. rmsd 3.02159e+02 4.32854e+01 2.02406e-04 DD step 2021999 load imb.: force 20.0% Step Time Lambda 2022000 40440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09789e+03 1.22775e+04 2.34050e+01 4.55351e+01 -9.09509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47865e+04 -1.52628e+04 -1.25556e+05 3.14390e+04 -9.41170e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 -6.08976e+01 2.04909e-04 DD step 2022499 load imb.: force 19.6% Step Time Lambda 2022500 40450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99106e+03 1.22739e+04 2.74410e+01 5.52508e+01 -9.08146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42367e+04 -1.52046e+04 -1.24908e+05 3.13824e+04 -9.35259e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 -6.90133e+00 1.98848e-04 DD step 2022999 load imb.: force 22.0% Step Time Lambda 2023000 40460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07904e+03 1.24118e+04 2.16113e+01 6.61471e+01 -9.09022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49520e+04 -1.52789e+04 -1.25554e+05 3.15960e+04 -9.39585e+04 Temperature Pressure (bar) Constr. rmsd 3.02231e+02 -8.80507e+01 2.05902e-04 DD step 2023499 load imb.: force 25.2% Step Time Lambda 2023500 40470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04141e+03 1.24033e+04 4.02015e+01 6.89939e+01 -9.09720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50506e+04 -1.54043e+04 -1.25873e+05 3.14063e+04 -9.44667e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 -9.89971e+01 2.01914e-04 DD step 2023999 load imb.: force 24.7% Step Time Lambda 2024000 40480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02922e+03 1.22484e+04 2.46971e+01 5.89484e+01 -9.14633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47180e+04 -1.52676e+04 -1.26088e+05 3.12762e+04 -9.48114e+04 Temperature Pressure (bar) Constr. rmsd 2.99172e+02 -3.09285e+01 2.01749e-04 DD step 2024499 load imb.: force 17.6% Step Time Lambda 2024500 40490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02750e+03 1.22169e+04 3.80349e+01 5.56841e+01 -9.14873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44949e+04 -1.52407e+04 -1.25885e+05 3.12606e+04 -9.46242e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 1.37105e+01 1.90602e-04 DD step 2024999 load imb.: force 18.9% Step Time Lambda 2025000 40500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02729e+03 1.21858e+04 2.23431e+01 4.34500e+01 -9.08186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42947e+04 -1.52450e+04 -1.25079e+05 3.14187e+04 -9.36608e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 -1.35322e+02 1.95755e-04 DD step 2025499 load imb.: force 20.3% Step Time Lambda 2025500 40510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03323e+03 1.21607e+04 4.19730e+01 5.14191e+01 -9.10118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46819e+04 -1.51998e+04 -1.25606e+05 3.17275e+04 -9.38787e+04 Temperature Pressure (bar) Constr. rmsd 3.03489e+02 8.84492e+00 1.98784e-04 DD step 2025999 load imb.: force 22.8% Step Time Lambda 2026000 40520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07518e+03 1.21802e+04 3.65093e+01 7.61032e+01 -9.10457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45298e+04 -1.51801e+04 -1.25388e+05 3.09126e+04 -9.44751e+04 Temperature Pressure (bar) Constr. rmsd 2.95694e+02 2.87025e+01 1.87560e-04 DD step 2026499 load imb.: force 22.2% Step Time Lambda 2026500 40530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74544e+03 1.21960e+04 2.68681e+01 6.73983e+01 -9.08021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44672e+04 -1.51560e+04 -1.25390e+05 3.11284e+04 -9.42612e+04 Temperature Pressure (bar) Constr. rmsd 2.97759e+02 8.33138e+00 1.81025e-04 DD step 2026999 load imb.: force 20.2% Step Time Lambda 2027000 40540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02742e+03 1.21656e+04 3.49813e+01 5.12097e+01 -9.04832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51575e+04 -1.52870e+04 -1.25648e+05 3.15086e+04 -9.41399e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 5.37625e+01 1.96956e-04 DD step 2027499 load imb.: force 25.2% Step Time Lambda 2027500 40550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18077e+03 1.22139e+04 2.04822e+01 5.16671e+01 -9.08495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49233e+04 -1.53791e+04 -1.25685e+05 3.20068e+04 -9.36782e+04 Temperature Pressure (bar) Constr. rmsd 3.06161e+02 -3.13310e+01 2.03596e-04 DD step 2027999 load imb.: force 20.2% Step Time Lambda 2028000 40560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08690e+03 1.23101e+04 2.98804e+01 6.50307e+01 -9.09986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46579e+04 -1.52573e+04 -1.25422e+05 3.16707e+04 -9.37512e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 -1.24951e+02 1.91293e-04 DD step 2028499 load imb.: force 21.9% Step Time Lambda 2028500 40570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12647e+03 1.21731e+04 2.13128e+01 6.50005e+01 -9.13812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46817e+04 -1.51809e+04 -1.25858e+05 3.15610e+04 -9.42969e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 -3.25774e+01 1.99307e-04 DD step 2028999 load imb.: force 21.1% Step Time Lambda 2029000 40580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05006e+03 1.22306e+04 1.88266e+01 7.22891e+01 -9.11376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53893e+04 -1.51906e+04 -1.26346e+05 3.15255e+04 -9.48203e+04 Temperature Pressure (bar) Constr. rmsd 3.01557e+02 3.25879e+01 1.93351e-04 DD step 2029499 load imb.: force 22.0% Step Time Lambda 2029500 40590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00175e+03 1.21069e+04 2.55900e+01 6.57785e+01 -9.18315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42246e+04 -1.52446e+04 -1.26101e+05 3.13036e+04 -9.47971e+04 Temperature Pressure (bar) Constr. rmsd 2.99435e+02 -2.65077e+00 1.85675e-04 DD step 2029999 load imb.: force 22.9% Step Time Lambda 2030000 40600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16207e+03 1.22487e+04 3.26697e+01 6.45678e+01 -9.12352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.52822e+04 -1.25901e+05 3.19052e+04 -9.39962e+04 Temperature Pressure (bar) Constr. rmsd 3.05189e+02 9.56200e+00 1.99545e-04 DD step 2030499 load imb.: force 19.1% Step Time Lambda 2030500 40610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10977e+03 1.22847e+04 2.87487e+01 4.08996e+01 -9.08023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46527e+04 -1.53316e+04 -1.25322e+05 3.16071e+04 -9.37153e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 -4.54998e+01 1.90714e-04 DD step 2030999 load imb.: force 18.9% Step Time Lambda 2031000 40620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96299e+03 1.22396e+04 1.48480e+01 7.54574e+01 -9.09661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51183e+04 -1.53365e+04 -1.26128e+05 3.10476e+04 -9.50805e+04 Temperature Pressure (bar) Constr. rmsd 2.96985e+02 1.05703e+02 1.88600e-04 DD step 2031499 load imb.: force 22.3% Step Time Lambda 2031500 40630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11991e+03 1.22122e+04 2.25738e+01 5.80843e+01 -9.13986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45551e+04 -1.51946e+04 -1.25736e+05 3.15501e+04 -9.41854e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 6.32633e+01 1.86578e-04 DD step 2031999 load imb.: force 20.1% Step Time Lambda 2032000 40640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25858e+03 1.21695e+04 3.03349e+01 5.09346e+01 -9.02085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55062e+04 -1.52249e+04 -1.25430e+05 3.11845e+04 -9.42458e+04 Temperature Pressure (bar) Constr. rmsd 2.98295e+02 1.06881e+02 1.96252e-04 DD step 2032499 load imb.: force 18.6% Step Time Lambda 2032500 40650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11561e+03 1.25415e+04 4.17979e+01 4.96869e+01 -9.10424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53011e+04 -1.53352e+04 -1.25930e+05 3.13242e+04 -9.46059e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 -7.03584e+01 1.98789e-04 DD step 2032999 load imb.: force 19.9% Step Time Lambda 2033000 40660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98339e+03 1.20726e+04 3.50900e+01 5.94540e+01 -9.15483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44844e+04 -1.51479e+04 -1.26030e+05 3.17403e+04 -9.42898e+04 Temperature Pressure (bar) Constr. rmsd 3.03612e+02 -5.56354e+01 1.99705e-04 DD step 2033499 load imb.: force 19.4% Step Time Lambda 2033500 40670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93288e+03 1.23745e+04 3.34588e+01 5.86559e+01 -9.14543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49146e+04 -1.53387e+04 -1.26308e+05 3.14210e+04 -9.48871e+04 Temperature Pressure (bar) Constr. rmsd 3.00557e+02 -2.58139e+00 1.93301e-04 DD step 2033999 load imb.: force 19.1% Step Time Lambda 2034000 40680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88329e+03 1.22887e+04 3.30824e+01 6.47808e+01 -9.16084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46686e+04 -1.51922e+04 -1.26199e+05 3.08522e+04 -9.53471e+04 Temperature Pressure (bar) Constr. rmsd 2.95117e+02 -8.55916e+01 2.01614e-04 DD step 2034499 load imb.: force 19.1% Step Time Lambda 2034500 40690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93982e+03 1.22352e+04 2.52202e+01 7.54254e+01 -9.07531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49455e+04 -1.52353e+04 -1.25658e+05 3.10638e+04 -9.45945e+04 Temperature Pressure (bar) Constr. rmsd 2.97141e+02 -6.72877e+00 1.89643e-04 DD step 2034999 load imb.: force 19.9% Step Time Lambda 2035000 40700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41811e+03 1.21120e+04 2.91162e+01 6.68947e+01 -9.11107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45074e+04 -1.52099e+04 -1.25202e+05 3.15079e+04 -9.36939e+04 Temperature Pressure (bar) Constr. rmsd 3.01389e+02 4.90084e+01 2.00550e-04 DD step 2035499 load imb.: force 20.4% Step Time Lambda 2035500 40710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19798e+03 1.23077e+04 3.80851e+01 5.15759e+01 -9.13095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51100e+04 -1.52180e+04 -1.26042e+05 3.16018e+04 -9.44402e+04 Temperature Pressure (bar) Constr. rmsd 3.02287e+02 5.08960e+00 1.89014e-04 DD step 2035999 load imb.: force 18.6% Step Time Lambda 2036000 40720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08131e+03 1.22230e+04 2.91598e+01 1.02470e+02 -9.14345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47004e+04 -1.51730e+04 -1.25872e+05 3.09975e+04 -9.48744e+04 Temperature Pressure (bar) Constr. rmsd 2.96506e+02 -1.83486e+01 1.97040e-04 DD step 2036499 load imb.: force 21.5% Step Time Lambda 2036500 40730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95722e+03 1.25363e+04 2.85006e+01 7.98978e+01 -9.13331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55306e+04 -1.52648e+04 -1.26527e+05 3.20341e+04 -9.44925e+04 Temperature Pressure (bar) Constr. rmsd 3.06422e+02 -3.47988e+01 2.10672e-04 DD step 2036999 load imb.: force 19.5% Step Time Lambda 2037000 40740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00958e+03 1.22058e+04 1.93559e+01 6.40044e+01 -9.10560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51917e+04 -1.52403e+04 -1.26189e+05 3.09289e+04 -9.52603e+04 Temperature Pressure (bar) Constr. rmsd 2.95850e+02 3.40805e+01 1.88836e-04 DD step 2037499 load imb.: force 18.6% Step Time Lambda 2037500 40750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27322e+03 1.22684e+04 3.48004e+01 6.29902e+01 -9.17417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43665e+04 -1.52872e+04 -1.25756e+05 3.12913e+04 -9.44647e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 -1.20636e+02 1.84531e-04 DD step 2037999 load imb.: force 17.3% Step Time Lambda 2038000 40760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09956e+03 1.22230e+04 3.19488e+01 5.75340e+01 -9.13003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44968e+04 -1.51796e+04 -1.25565e+05 3.06480e+04 -9.49167e+04 Temperature Pressure (bar) Constr. rmsd 2.93163e+02 -6.95059e+01 1.83181e-04 DD step 2038499 load imb.: force 19.0% Step Time Lambda 2038500 40770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08789e+03 1.24048e+04 3.03957e+01 4.06181e+01 -9.15105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52985e+04 -1.52847e+04 -1.26530e+05 3.14992e+04 -9.50308e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 6.80085e+01 1.97499e-04 DD step 2038999 load imb.: force 20.6% Step Time Lambda 2039000 40780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11426e+03 1.21761e+04 2.25192e+01 5.96040e+01 -9.10508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46037e+04 -1.52206e+04 -1.25503e+05 3.10028e+04 -9.44998e+04 Temperature Pressure (bar) Constr. rmsd 2.96557e+02 -1.25509e+01 1.84049e-04 DD step 2039499 load imb.: force 22.1% Step Time Lambda 2039500 40790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18065e+03 1.24325e+04 3.57342e+01 6.23070e+01 -9.09049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52268e+04 -1.54533e+04 -1.25874e+05 3.11733e+04 -9.47005e+04 Temperature Pressure (bar) Constr. rmsd 2.98188e+02 -9.63246e+00 1.84225e-04 DD step 2039999 load imb.: force 19.8% Step Time Lambda 2040000 40800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83660e+03 1.24253e+04 2.33656e+01 5.93268e+01 -9.10701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43775e+04 -1.52314e+04 -1.25334e+05 3.13363e+04 -9.39982e+04 Temperature Pressure (bar) Constr. rmsd 2.99747e+02 -6.12108e+01 1.91990e-04 DD step 2040499 load imb.: force 21.4% Step Time Lambda 2040500 40810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91882e+03 1.23533e+04 2.93427e+01 5.18073e+01 -9.12858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43271e+04 -1.52567e+04 -1.25516e+05 3.10607e+04 -9.44556e+04 Temperature Pressure (bar) Constr. rmsd 2.97111e+02 -3.59525e+01 1.92462e-04 DD step 2040999 load imb.: force 18.9% Step Time Lambda 2041000 40820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99255e+03 1.22208e+04 1.93998e+01 5.30559e+01 -9.01291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48399e+04 -1.53245e+04 -1.25008e+05 3.14743e+04 -9.35335e+04 Temperature Pressure (bar) Constr. rmsd 3.01067e+02 1.59718e+01 1.93305e-04 DD step 2041499 load imb.: force 19.5% Step Time Lambda 2041500 40830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05618e+03 1.23315e+04 2.11012e+01 6.29581e+01 -9.11437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48229e+04 -1.53827e+04 -1.25877e+05 3.14253e+04 -9.44521e+04 Temperature Pressure (bar) Constr. rmsd 3.00598e+02 1.22537e+01 2.00619e-04 DD step 2041999 load imb.: force 21.0% Step Time Lambda 2042000 40840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16391e+03 1.21486e+04 2.64236e+01 4.72877e+01 -9.14685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42557e+04 -1.50789e+04 -1.25417e+05 3.15570e+04 -9.38599e+04 Temperature Pressure (bar) Constr. rmsd 3.01858e+02 -7.35680e+01 1.96206e-04 DD step 2042499 load imb.: force 18.2% Step Time Lambda 2042500 40850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22242e+03 1.24700e+04 2.54920e+01 4.23451e+01 -9.06567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55186e+04 -1.53917e+04 -1.25807e+05 3.13077e+04 -9.44990e+04 Temperature Pressure (bar) Constr. rmsd 2.99474e+02 2.03027e+01 2.03893e-04 DD step 2042999 load imb.: force 19.4% Step Time Lambda 2043000 40860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14639e+03 1.22979e+04 3.04201e+01 5.74695e+01 -9.14041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54586e+04 -1.53572e+04 -1.26688e+05 3.13362e+04 -9.53515e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 1.06998e+02 1.95481e-04 DD step 2043499 load imb.: force 19.4% Step Time Lambda 2043500 40870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15129e+03 1.22978e+04 2.87198e+01 4.57193e+01 -9.08096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49329e+04 -1.52811e+04 -1.25500e+05 3.16334e+04 -9.38667e+04 Temperature Pressure (bar) Constr. rmsd 3.02589e+02 3.08952e+00 2.06649e-04 DD step 2043999 load imb.: force 21.3% Step Time Lambda 2044000 40880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16170e+03 1.24050e+04 4.39180e+01 8.94965e+01 -9.02471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46702e+04 -1.55352e+04 -1.24752e+05 3.16060e+04 -9.31464e+04 Temperature Pressure (bar) Constr. rmsd 3.02327e+02 5.42837e+01 1.86905e-04 DD step 2044499 load imb.: force 21.5% Step Time Lambda 2044500 40890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98013e+03 1.23383e+04 2.66492e+01 4.75994e+01 -9.08943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48261e+04 -1.52956e+04 -1.25623e+05 3.14100e+04 -9.42134e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 -1.87127e+01 1.84860e-04 DD step 2044999 load imb.: force 20.6% Step Time Lambda 2045000 40900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21382e+03 1.21428e+04 3.12541e+01 6.27780e+01 -9.12970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52865e+04 -1.53909e+04 -1.26524e+05 3.15519e+04 -9.49720e+04 Temperature Pressure (bar) Constr. rmsd 3.01809e+02 -5.16364e+01 1.85147e-04 DD step 2045499 load imb.: force 18.6% Step Time Lambda 2045500 40910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03899e+03 1.22119e+04 3.77801e+01 6.64005e+01 -9.16974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45890e+04 -1.52855e+04 -1.26217e+05 3.11134e+04 -9.51034e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 -3.07605e+01 1.94521e-04 DD step 2045999 load imb.: force 21.5% Step Time Lambda 2046000 40920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05306e+03 1.24531e+04 2.68560e+01 6.82210e+01 -9.15191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44872e+04 -1.53095e+04 -1.25714e+05 3.08549e+04 -9.48596e+04 Temperature Pressure (bar) Constr. rmsd 2.95142e+02 -1.86533e+01 1.84567e-04 DD step 2046499 load imb.: force 17.2% Step Time Lambda 2046500 40930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95011e+03 1.22419e+04 2.68767e+01 1.08077e+02 -9.14563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46292e+04 -1.50948e+04 -1.25853e+05 3.10117e+04 -9.48416e+04 Temperature Pressure (bar) Constr. rmsd 2.96642e+02 4.38986e+01 1.94630e-04 DD step 2046999 load imb.: force 19.1% Step Time Lambda 2047000 40940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00292e+03 1.22940e+04 2.43240e+01 5.08252e+01 -9.09896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51446e+04 -1.52445e+04 -1.26007e+05 3.10372e+04 -9.49695e+04 Temperature Pressure (bar) Constr. rmsd 2.96885e+02 -5.22950e+01 2.00961e-04 DD step 2047499 load imb.: force 20.4% Step Time Lambda 2047500 40950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95483e+03 1.24060e+04 2.12227e+01 4.87429e+01 -9.16717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51698e+04 -1.52851e+04 -1.26696e+05 3.18461e+04 -9.48498e+04 Temperature Pressure (bar) Constr. rmsd 3.04623e+02 -8.06885e+00 1.90047e-04 DD step 2047999 load imb.: force 20.4% Step Time Lambda 2048000 40960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06855e+03 1.22062e+04 2.37648e+01 6.65658e+01 -9.11979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47682e+04 -1.52924e+04 -1.25893e+05 3.10312e+04 -9.48623e+04 Temperature Pressure (bar) Constr. rmsd 2.96828e+02 2.40613e+01 1.90757e-04 DD step 2048499 load imb.: force 18.6% Step Time Lambda 2048500 40970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11321e+03 1.21511e+04 2.22904e+01 6.42663e+01 -9.11832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50732e+04 -1.51555e+04 -1.26061e+05 3.11716e+04 -9.48895e+04 Temperature Pressure (bar) Constr. rmsd 2.98171e+02 6.84611e+01 1.85667e-04 DD step 2048999 load imb.: force 21.7% Step Time Lambda 2049000 40980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99075e+03 1.25927e+04 3.56622e+01 7.56667e+01 -9.12597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52561e+04 -1.53901e+04 -1.26211e+05 3.12924e+04 -9.49188e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 -1.16171e+02 2.01710e-04 DD step 2049499 load imb.: force 19.1% Step Time Lambda 2049500 40990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97753e+03 1.22619e+04 3.86043e+01 5.33600e+01 -9.05206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45543e+04 -1.53355e+04 -1.25079e+05 3.14100e+04 -9.36690e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 -3.85933e+01 1.97291e-04 DD step 2049999 load imb.: force 18.8% Step Time Lambda 2050000 41000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85057e+03 1.22054e+04 2.40806e+01 1.00436e+02 -9.12802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49548e+04 -1.51253e+04 -1.26180e+05 3.16248e+04 -9.45551e+04 Temperature Pressure (bar) Constr. rmsd 3.02507e+02 7.29185e+00 2.02596e-04 DD step 2050499 load imb.: force 20.5% Step Time Lambda 2050500 41010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09630e+03 1.22374e+04 3.78804e+01 7.77817e+01 -9.11931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43565e+04 -1.51532e+04 -1.25254e+05 3.12497e+04 -9.40038e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 3.01392e+00 1.98242e-04 DD step 2050999 load imb.: force 20.3% Step Time Lambda 2051000 41020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99838e+03 1.22807e+04 3.67036e+01 7.68024e+01 -9.07967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51242e+04 -1.53681e+04 -1.25896e+05 3.13087e+04 -9.45877e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 -1.97816e+01 1.88790e-04 DD step 2051499 load imb.: force 17.8% Step Time Lambda 2051500 41030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07644e+03 1.22305e+04 3.36358e+01 7.11557e+01 -9.13170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44390e+04 -1.51331e+04 -1.25477e+05 3.10407e+04 -9.44367e+04 Temperature Pressure (bar) Constr. rmsd 2.96919e+02 -1.04705e+02 1.92795e-04 DD step 2051999 load imb.: force 21.8% Step Time Lambda 2052000 41040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03813e+03 1.24222e+04 4.39182e+01 6.34356e+01 -9.10917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48743e+04 -1.53026e+04 -1.25701e+05 3.12167e+04 -9.44842e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 -4.19752e+01 1.92677e-04 DD step 2052499 load imb.: force 22.8% Step Time Lambda 2052500 41050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98781e+03 1.21309e+04 2.04647e+01 7.67222e+01 -9.09621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49313e+04 -1.51073e+04 -1.25785e+05 3.16026e+04 -9.41822e+04 Temperature Pressure (bar) Constr. rmsd 3.02294e+02 3.27414e+01 2.03471e-04 DD step 2052999 load imb.: force 19.0% Step Time Lambda 2053000 41060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95169e+03 1.23097e+04 1.90801e+01 7.21019e+01 -9.09202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50679e+04 -1.52243e+04 -1.25860e+05 3.15220e+04 -9.43379e+04 Temperature Pressure (bar) Constr. rmsd 3.01523e+02 2.63401e+01 1.94552e-04 DD step 2053499 load imb.: force 20.5% Step Time Lambda 2053500 41070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94071e+03 1.24904e+04 2.74040e+01 4.93057e+01 -9.10992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46866e+04 -1.52896e+04 -1.25568e+05 3.12260e+04 -9.43416e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 -9.35796e+01 2.24151e-04 DD step 2053999 load imb.: force 18.6% Step Time Lambda 2054000 41080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07456e+03 1.22238e+04 2.18152e+01 8.65952e+01 -9.15362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52278e+04 -1.52960e+04 -1.26653e+05 3.10605e+04 -9.55927e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 -3.94683e+01 1.96163e-04 DD step 2054499 load imb.: force 19.0% Step Time Lambda 2054500 41090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16189e+03 1.22647e+04 2.30648e+01 7.03053e+01 -9.15262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50640e+04 -1.53044e+04 -1.26375e+05 3.10584e+04 -9.53162e+04 Temperature Pressure (bar) Constr. rmsd 2.97089e+02 3.33009e+01 1.91717e-04 DD step 2054999 load imb.: force 21.7% Step Time Lambda 2055000 41100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99047e+03 1.23600e+04 3.72768e+01 7.38032e+01 -9.06747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52739e+04 -1.53068e+04 -1.25794e+05 3.11905e+04 -9.46034e+04 Temperature Pressure (bar) Constr. rmsd 2.98352e+02 -4.37824e+01 1.95193e-04 DD step 2055499 load imb.: force 20.3% Step Time Lambda 2055500 41110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08525e+03 1.20599e+04 3.36438e+01 6.76774e+01 -9.14805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45743e+04 -1.51226e+04 -1.25931e+05 3.08712e+04 -9.50598e+04 Temperature Pressure (bar) Constr. rmsd 2.95298e+02 -4.24530e+01 2.00498e-04 DD step 2055999 load imb.: force 21.7% Step Time Lambda 2056000 41120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03560e+03 1.23228e+04 3.35778e+01 6.25464e+01 -9.17293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47985e+04 -1.53374e+04 -1.26411e+05 3.10550e+04 -9.53557e+04 Temperature Pressure (bar) Constr. rmsd 2.97056e+02 -2.63793e+01 2.07635e-04 DD step 2056499 load imb.: force 20.1% Step Time Lambda 2056500 41130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96417e+03 1.22425e+04 2.88148e+01 7.07309e+01 -9.16378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54718e+04 -1.53302e+04 -1.27134e+05 3.12728e+04 -9.58607e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 4.81423e+01 1.95027e-04 DD step 2056999 load imb.: force 22.2% Step Time Lambda 2057000 41140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94596e+03 1.20052e+04 1.71533e+01 4.58805e+01 -9.10132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42908e+04 -1.51976e+04 -1.25487e+05 3.15383e+04 -9.39491e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 7.90410e+01 1.98042e-04 DD step 2057499 load imb.: force 24.7% Step Time Lambda 2057500 41150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71443e+03 1.21713e+04 2.99877e+01 6.16964e+01 -9.09291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48197e+04 -1.51753e+04 -1.25947e+05 3.17464e+04 -9.42002e+04 Temperature Pressure (bar) Constr. rmsd 3.03670e+02 1.28677e+02 1.91986e-04 DD step 2057999 load imb.: force 20.4% Step Time Lambda 2058000 41160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19447e+03 1.22480e+04 2.69857e+01 7.03157e+01 -9.13377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44068e+04 -1.53208e+04 -1.25525e+05 3.12047e+04 -9.43208e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 -9.12257e+01 2.13647e-04 DD step 2058499 load imb.: force 21.6% Step Time Lambda 2058500 41170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04541e+03 1.22683e+04 3.11171e+01 7.05213e+01 -9.13812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48687e+04 -1.53412e+04 -1.26176e+05 3.13062e+04 -9.48695e+04 Temperature Pressure (bar) Constr. rmsd 2.99459e+02 9.88146e+00 1.97020e-04 DD step 2058999 load imb.: force 17.9% Step Time Lambda 2059000 41180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08431e+03 1.21709e+04 4.63282e+01 6.31685e+01 -9.13760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47598e+04 -1.52523e+04 -1.26023e+05 3.15294e+04 -9.44940e+04 Temperature Pressure (bar) Constr. rmsd 3.01594e+02 -1.54867e+01 1.94702e-04 DD step 2059499 load imb.: force 23.8% Step Time Lambda 2059500 41190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96218e+03 1.23969e+04 2.52484e+01 7.32073e+01 -9.10318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50056e+04 -1.52589e+04 -1.25839e+05 3.17730e+04 -9.40658e+04 Temperature Pressure (bar) Constr. rmsd 3.03924e+02 -6.68270e+00 2.04601e-04 DD step 2059999 load imb.: force 22.4% Step Time Lambda 2060000 41200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08253e+03 1.24277e+04 3.77904e+01 5.78226e+01 -9.16075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51814e+04 -1.54734e+04 -1.26656e+05 3.06684e+04 -9.59881e+04 Temperature Pressure (bar) Constr. rmsd 2.93358e+02 1.55897e+01 2.02038e-04 DD step 2060499 load imb.: force 24.2% Step Time Lambda 2060500 41210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08264e+03 1.23388e+04 1.00755e+01 6.61281e+01 -9.11684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48226e+04 -1.53279e+04 -1.25821e+05 3.19655e+04 -9.38557e+04 Temperature Pressure (bar) Constr. rmsd 3.05766e+02 2.35946e+01 1.95589e-04 DD step 2060999 load imb.: force 18.7% Step Time Lambda 2061000 41220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11759e+03 1.21021e+04 1.60218e+01 4.97115e+01 -9.14997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47316e+04 -1.51260e+04 -1.26072e+05 3.11607e+04 -9.49113e+04 Temperature Pressure (bar) Constr. rmsd 2.98067e+02 -5.85456e+00 1.97465e-04 DD step 2061499 load imb.: force 21.2% Step Time Lambda 2061500 41230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25994e+03 1.24156e+04 3.76607e+01 7.01278e+01 -9.10254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46162e+04 -1.53377e+04 -1.25196e+05 3.15620e+04 -9.36341e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 -3.33749e+01 1.86618e-04 DD step 2061999 load imb.: force 19.4% Step Time Lambda 2062000 41240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17923e+03 1.22990e+04 2.11271e+01 7.93762e+01 -9.08970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52307e+04 -1.53084e+04 -1.25857e+05 3.13535e+04 -9.45040e+04 Temperature Pressure (bar) Constr. rmsd 2.99911e+02 -2.36067e+01 2.00002e-04 DD step 2062499 load imb.: force 24.0% Step Time Lambda 2062500 41250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99333e+03 1.22139e+04 3.87001e+01 8.27747e+01 -9.07160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49738e+04 -1.51975e+04 -1.25559e+05 3.16964e+04 -9.38621e+04 Temperature Pressure (bar) Constr. rmsd 3.03192e+02 1.04938e+02 2.02739e-04 DD step 2062999 load imb.: force 20.5% Step Time Lambda 2063000 41260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11580e+03 1.21536e+04 2.71556e+01 6.36598e+01 -9.11704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45212e+04 -1.53016e+04 -1.25633e+05 3.15211e+04 -9.41119e+04 Temperature Pressure (bar) Constr. rmsd 3.01515e+02 4.05242e+01 1.93401e-04 DD step 2063499 load imb.: force 18.1% Step Time Lambda 2063500 41270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08754e+03 1.23767e+04 1.94591e+01 6.35524e+01 -9.10308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47774e+04 -1.53029e+04 -1.25564e+05 3.09574e+04 -9.46065e+04 Temperature Pressure (bar) Constr. rmsd 2.96123e+02 -4.17261e+01 1.94554e-04 DD step 2063999 load imb.: force 18.9% Step Time Lambda 2064000 41280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00675e+03 1.22035e+04 4.75213e+01 6.55238e+01 -9.09917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47844e+04 -1.51923e+04 -1.25645e+05 3.12122e+04 -9.44329e+04 Temperature Pressure (bar) Constr. rmsd 2.98560e+02 -5.14795e+01 1.99139e-04 DD step 2064499 load imb.: force 18.9% Step Time Lambda 2064500 41290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08531e+03 1.21688e+04 2.71381e+01 6.05804e+01 -9.10029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50014e+04 -1.53758e+04 -1.26038e+05 3.13535e+04 -9.46848e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 4.29384e+01 1.98420e-04 DD step 2064999 load imb.: force 19.3% Step Time Lambda 2065000 41300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91921e+03 1.24384e+04 3.11454e+01 7.27179e+01 -9.09918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53174e+04 -1.53414e+04 -1.26189e+05 3.16369e+04 -9.45522e+04 Temperature Pressure (bar) Constr. rmsd 3.02622e+02 1.32708e+01 2.06911e-04 DD step 2065499 load imb.: force 18.2% Step Time Lambda 2065500 41310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94925e+03 1.21173e+04 2.45601e+01 5.80618e+01 -9.07203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45565e+04 -1.51227e+04 -1.25250e+05 3.13654e+04 -9.38850e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 -1.63551e+01 1.92576e-04 DD step 2065999 load imb.: force 20.6% Step Time Lambda 2066000 41320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92486e+03 1.22065e+04 2.75389e+01 5.92542e+01 -9.10575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46012e+04 -1.52819e+04 -1.25722e+05 3.09587e+04 -9.47636e+04 Temperature Pressure (bar) Constr. rmsd 2.96135e+02 -1.16241e+02 1.86686e-04 DD step 2066499 load imb.: force 20.3% Step Time Lambda 2066500 41330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22851e+03 1.24059e+04 2.58017e+01 6.37288e+01 -9.09885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53459e+04 -1.54062e+04 -1.26017e+05 3.15626e+04 -9.44540e+04 Temperature Pressure (bar) Constr. rmsd 3.01911e+02 -3.60597e+01 2.03028e-04 DD step 2066999 load imb.: force 25.6% Step Time Lambda 2067000 41340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20655e+03 1.21069e+04 2.37306e+01 5.11469e+01 -9.15294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41235e+04 -1.53734e+04 -1.25638e+05 3.11422e+04 -9.44958e+04 Temperature Pressure (bar) Constr. rmsd 2.97890e+02 -5.82900e+01 1.95432e-04 DD step 2067499 load imb.: force 22.4% Step Time Lambda 2067500 41350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01463e+03 1.22422e+04 3.25419e+01 4.83242e+01 -9.16692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48732e+04 -1.52698e+04 -1.26474e+05 3.15104e+04 -9.49640e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 5.30046e+01 1.96983e-04 DD step 2067999 load imb.: force 21.1% Step Time Lambda 2068000 41360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22424e+03 1.22976e+04 1.99154e+01 4.90323e+01 -9.12150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49190e+04 -1.54649e+04 -1.26008e+05 3.09316e+04 -9.50765e+04 Temperature Pressure (bar) Constr. rmsd 2.95875e+02 2.68286e+01 1.94166e-04 DD step 2068499 load imb.: force 23.0% Step Time Lambda 2068500 41370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00042e+03 1.22816e+04 4.11418e+01 5.93177e+01 -9.08481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52011e+04 -1.52535e+04 -1.25920e+05 3.10863e+04 -9.48339e+04 Temperature Pressure (bar) Constr. rmsd 2.97356e+02 -5.33470e+01 2.01684e-04 DD step 2068999 load imb.: force 20.8% Step Time Lambda 2069000 41380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08918e+03 1.22117e+04 2.06172e+01 7.23551e+01 -9.17350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43978e+04 -1.52864e+04 -1.26025e+05 3.13554e+04 -9.46700e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 -9.96466e+00 1.91480e-04 DD step 2069499 load imb.: force 21.1% Step Time Lambda 2069500 41390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11349e+03 1.22097e+04 2.14159e+01 9.46050e+01 -9.18075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42206e+04 -1.51848e+04 -1.25774e+05 3.13303e+04 -9.44434e+04 Temperature Pressure (bar) Constr. rmsd 2.99689e+02 -6.25482e+01 1.95214e-04 DD step 2069999 load imb.: force 19.8% Step Time Lambda 2070000 41400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10523e+03 1.22268e+04 3.42515e+01 5.01969e+01 -9.20072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43520e+04 -1.52313e+04 -1.26174e+05 3.14047e+04 -9.47694e+04 Temperature Pressure (bar) Constr. rmsd 3.00401e+02 1.70807e+01 2.00238e-04 DD step 2070499 load imb.: force 19.3% Step Time Lambda 2070500 41410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05971e+03 1.22097e+04 3.11200e+01 4.88175e+01 -9.15214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51716e+04 -1.52647e+04 -1.26608e+05 3.13488e+04 -9.52595e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 -5.30968e+01 1.92810e-04 DD step 2070999 load imb.: force 19.4% Step Time Lambda 2071000 41420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17086e+03 1.22732e+04 2.82478e+01 8.36737e+01 -9.17293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48293e+04 -1.53272e+04 -1.26330e+05 3.10971e+04 -9.52327e+04 Temperature Pressure (bar) Constr. rmsd 2.97459e+02 -3.22056e+01 1.86538e-04 DD step 2071499 load imb.: force 24.6% Step Time Lambda 2071500 41430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01220e+03 1.21939e+04 2.96287e+01 6.20617e+01 -9.11562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42627e+04 -1.51902e+04 -1.25311e+05 3.16136e+04 -9.36977e+04 Temperature Pressure (bar) Constr. rmsd 3.02400e+02 -6.84208e+00 1.99189e-04 DD step 2071999 load imb.: force 22.7% Step Time Lambda 2072000 41440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89364e+03 1.21802e+04 2.74059e+01 6.26920e+01 -9.13687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44151e+04 -1.51647e+04 -1.25785e+05 3.15137e+04 -9.42709e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 4.99612e+01 2.00507e-04 DD step 2072499 load imb.: force 18.3% Step Time Lambda 2072500 41450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26116e+03 1.23644e+04 3.21065e+01 5.05666e+01 -9.08674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51510e+04 -1.53639e+04 -1.25674e+05 3.19030e+04 -9.37711e+04 Temperature Pressure (bar) Constr. rmsd 3.05167e+02 1.89144e+01 1.98764e-04 DD step 2072999 load imb.: force 21.5% Step Time Lambda 2073000 41460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21111e+03 1.22863e+04 3.31486e+01 3.52070e+01 -9.15827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47694e+04 -1.53345e+04 -1.26121e+05 3.12904e+04 -9.48304e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 1.47092e+01 1.94309e-04 DD step 2073499 load imb.: force 19.1% Step Time Lambda 2073500 41470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16676e+03 1.20379e+04 2.49638e+01 4.53775e+01 -9.11231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47461e+04 -1.51858e+04 -1.25780e+05 3.17315e+04 -9.40485e+04 Temperature Pressure (bar) Constr. rmsd 3.03527e+02 5.85537e+00 1.89707e-04 DD step 2073999 load imb.: force 19.6% Step Time Lambda 2074000 41480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12882e+03 1.22645e+04 3.48925e+01 5.71018e+01 -9.09561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45689e+04 -1.51847e+04 -1.25224e+05 3.14215e+04 -9.38028e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 6.36100e+00 2.00936e-04 DD step 2074499 load imb.: force 24.4% Step Time Lambda 2074500 41490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91019e+03 1.20625e+04 3.66733e+01 5.07665e+01 -9.06811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39925e+04 -1.50763e+04 -1.24690e+05 3.19135e+04 -9.27763e+04 Temperature Pressure (bar) Constr. rmsd 3.05268e+02 1.75525e+01 2.01244e-04 DD step 2074999 load imb.: force 24.8% Step Time Lambda 2075000 41500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98011e+03 1.22231e+04 2.47390e+01 6.46528e+01 -9.14259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43976e+04 -1.52887e+04 -1.25820e+05 3.14860e+04 -9.43336e+04 Temperature Pressure (bar) Constr. rmsd 3.01179e+02 3.00673e+00 1.93081e-04 DD step 2075499 load imb.: force 23.0% Step Time Lambda 2075500 41510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90924e+03 1.20970e+04 1.61397e+01 6.59121e+01 -9.14980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45019e+04 -1.51773e+04 -1.26089e+05 3.16860e+04 -9.44030e+04 Temperature Pressure (bar) Constr. rmsd 3.03092e+02 -4.66418e+01 1.99021e-04 DD step 2075999 load imb.: force 20.0% Step Time Lambda 2076000 41520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02594e+03 1.23410e+04 1.85266e+01 5.71372e+01 -9.07568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44131e+04 -1.52345e+04 -1.24962e+05 3.10524e+04 -9.39093e+04 Temperature Pressure (bar) Constr. rmsd 2.97031e+02 2.18595e+01 1.95221e-04 DD step 2076499 load imb.: force 16.6% Step Time Lambda 2076500 41530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14181e+03 1.20628e+04 2.61354e+01 7.28113e+01 -9.13019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40500e+04 -1.49901e+04 -1.25038e+05 3.16416e+04 -9.33968e+04 Temperature Pressure (bar) Constr. rmsd 3.02667e+02 1.49309e+01 1.89480e-04 DD step 2076999 load imb.: force 21.2% Step Time Lambda 2077000 41540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10016e+03 1.24039e+04 3.14954e+01 8.72277e+01 -9.11710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51018e+04 -1.52876e+04 -1.25938e+05 3.16872e+04 -9.42505e+04 Temperature Pressure (bar) Constr. rmsd 3.03104e+02 -2.70791e+00 2.01735e-04 DD step 2077499 load imb.: force 21.8% Step Time Lambda 2077500 41550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89399e+03 1.24732e+04 3.56671e+01 6.36002e+01 -9.11232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49760e+04 -1.53658e+04 -1.25999e+05 3.13429e+04 -9.46557e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -6.35209e+00 1.99376e-04 DD step 2077999 load imb.: force 20.8% Step Time Lambda 2078000 41560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10408e+03 1.21010e+04 2.64655e+01 6.83383e+01 -9.11840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49745e+04 -1.51885e+04 -1.26047e+05 3.10932e+04 -9.49538e+04 Temperature Pressure (bar) Constr. rmsd 2.97421e+02 1.43485e+02 1.99381e-04 DD step 2078499 load imb.: force 20.4% Step Time Lambda 2078500 41570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09261e+03 1.22583e+04 1.43402e+01 7.16011e+01 -9.13168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42601e+04 -1.51803e+04 -1.25320e+05 3.11024e+04 -9.42180e+04 Temperature Pressure (bar) Constr. rmsd 2.97510e+02 2.22488e+01 1.95112e-04 DD step 2078999 load imb.: force 20.1% Step Time Lambda 2079000 41580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02564e+03 1.20123e+04 2.33503e+01 6.59907e+01 -9.09020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39915e+04 -1.49350e+04 -1.24701e+05 3.11599e+04 -9.35414e+04 Temperature Pressure (bar) Constr. rmsd 2.98060e+02 -1.14719e+02 1.88975e-04 DD step 2079499 load imb.: force 22.2% Step Time Lambda 2079500 41590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09939e+03 1.22842e+04 2.84449e+01 5.38806e+01 -9.10986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47779e+04 -1.53862e+04 -1.25797e+05 3.15551e+04 -9.42417e+04 Temperature Pressure (bar) Constr. rmsd 3.01840e+02 6.69945e+01 1.92844e-04 DD step 2079999 load imb.: force 25.5% Step Time Lambda 2080000 41600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04112e+03 1.23267e+04 2.25088e+01 6.26252e+01 -9.10654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45807e+04 -1.53764e+04 -1.25570e+05 3.11152e+04 -9.44544e+04 Temperature Pressure (bar) Constr. rmsd 2.97632e+02 -3.13503e+01 1.94431e-04 DD step 2080499 load imb.: force 22.9% Step Time Lambda 2080500 41610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99755e+03 1.20394e+04 2.51868e+01 7.51063e+01 -9.14198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49088e+04 -1.51016e+04 -1.26293e+05 3.11833e+04 -9.51097e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 -1.10691e+02 2.04403e-04 DD step 2080999 load imb.: force 19.7% Step Time Lambda 2081000 41620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97768e+03 1.22930e+04 3.23681e+01 6.92814e+01 -9.14679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47167e+04 -1.52129e+04 -1.26025e+05 3.11061e+04 -9.49190e+04 Temperature Pressure (bar) Constr. rmsd 2.97545e+02 -6.08705e+01 1.99478e-04 DD step 2081499 load imb.: force 22.8% Step Time Lambda 2081500 41630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10829e+03 1.21632e+04 1.85218e+01 5.92029e+01 -9.12526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46208e+04 -1.52358e+04 -1.25760e+05 3.09188e+04 -9.48413e+04 Temperature Pressure (bar) Constr. rmsd 2.95753e+02 1.81961e+01 1.91820e-04 DD step 2081999 load imb.: force 20.9% Step Time Lambda 2082000 41640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87097e+03 1.24370e+04 2.79074e+01 1.10036e+02 -9.08154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58837e+04 -1.53316e+04 -1.26585e+05 3.11633e+04 -9.54215e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 -3.00274e+01 1.86871e-04 DD step 2082499 load imb.: force 23.0% Step Time Lambda 2082500 41650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92258e+03 1.23468e+04 3.13445e+01 5.53516e+01 -9.10257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48134e+04 -1.52597e+04 -1.25743e+05 3.13929e+04 -9.43499e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 7.12887e+01 1.91794e-04 DD step 2082999 load imb.: force 19.4% Step Time Lambda 2083000 41660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00413e+03 1.21260e+04 2.01596e+01 7.72031e+01 -9.07793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45985e+04 -1.51637e+04 -1.25314e+05 3.14233e+04 -9.38908e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 6.80913e+01 2.02056e-04 DD step 2083499 load imb.: force 18.9% Step Time Lambda 2083500 41670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17717e+03 1.20969e+04 1.89321e+01 4.52200e+01 -9.13144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42002e+04 -1.52706e+04 -1.25447e+05 3.13231e+04 -9.41239e+04 Temperature Pressure (bar) Constr. rmsd 2.99621e+02 2.41508e+01 1.94315e-04 DD step 2083999 load imb.: force 25.6% Step Time Lambda 2084000 41680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04181e+03 1.22607e+04 3.46860e+01 7.20900e+01 -9.11699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44210e+04 -1.52219e+04 -1.25403e+05 3.16873e+04 -9.37161e+04 Temperature Pressure (bar) Constr. rmsd 3.03105e+02 7.40175e+01 2.06354e-04 DD step 2084499 load imb.: force 21.5% Step Time Lambda 2084500 41690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80444e+03 1.21166e+04 2.27427e+01 7.39890e+01 -9.15470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46870e+04 -1.50066e+04 -1.26223e+05 3.14447e+04 -9.47781e+04 Temperature Pressure (bar) Constr. rmsd 3.00784e+02 2.78775e+01 1.87090e-04 DD step 2084999 load imb.: force 19.2% Step Time Lambda 2085000 41700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06493e+03 1.25086e+04 2.03375e+01 5.02645e+01 -9.15154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57400e+04 -1.54049e+04 -1.27016e+05 3.19864e+04 -9.50298e+04 Temperature Pressure (bar) Constr. rmsd 3.05966e+02 3.98159e+01 2.02534e-04 DD step 2085499 load imb.: force 23.4% Step Time Lambda 2085500 41710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25072e+03 1.20678e+04 3.35516e+01 4.67934e+01 -9.13127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44864e+04 -1.51394e+04 -1.25540e+05 3.12659e+04 -9.42737e+04 Temperature Pressure (bar) Constr. rmsd 2.99074e+02 -5.39031e+00 1.96092e-04 DD step 2085999 load imb.: force 21.1% Step Time Lambda 2086000 41720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01135e+03 1.24012e+04 2.92561e+01 6.76263e+01 -9.10927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46979e+04 -1.51374e+04 -1.25419e+05 3.20436e+04 -9.33749e+04 Temperature Pressure (bar) Constr. rmsd 3.06513e+02 -2.72677e+00 2.11641e-04 DD step 2086499 load imb.: force 19.3% Step Time Lambda 2086500 41730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02145e+03 1.22059e+04 1.62323e+01 6.51477e+01 -9.12425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44392e+04 -1.52172e+04 -1.25590e+05 3.19003e+04 -9.36898e+04 Temperature Pressure (bar) Constr. rmsd 3.05142e+02 2.78181e+01 1.97095e-04 DD step 2086999 load imb.: force 21.3% Step Time Lambda 2087000 41740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07906e+03 1.21000e+04 2.68024e+01 5.79184e+01 -9.09246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47479e+04 -1.52090e+04 -1.25618e+05 3.15593e+04 -9.40585e+04 Temperature Pressure (bar) Constr. rmsd 3.01880e+02 5.08637e+01 1.98601e-04 DD step 2087499 load imb.: force 19.2% Step Time Lambda 2087500 41750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10782e+03 1.22946e+04 1.61969e+01 6.16142e+01 -9.11865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50159e+04 -1.52515e+04 -1.25974e+05 3.10557e+04 -9.49180e+04 Temperature Pressure (bar) Constr. rmsd 2.97063e+02 8.85610e+01 2.01846e-04 DD step 2087999 load imb.: force 18.4% Step Time Lambda 2088000 41760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07694e+03 1.21484e+04 2.23872e+01 6.88991e+01 -9.08206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47165e+04 -1.52639e+04 -1.25484e+05 3.19267e+04 -9.35577e+04 Temperature Pressure (bar) Constr. rmsd 3.05394e+02 8.98542e+00 1.95253e-04 DD step 2088499 load imb.: force 21.2% Step Time Lambda 2088500 41770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20171e+03 1.22075e+04 1.92252e+01 6.06910e+01 -9.08775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47054e+04 -1.53555e+04 -1.25449e+05 3.16884e+04 -9.37609e+04 Temperature Pressure (bar) Constr. rmsd 3.03115e+02 6.71525e+01 1.89656e-04 DD step 2088999 load imb.: force 19.3% Step Time Lambda 2089000 41780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02840e+03 1.19669e+04 2.91362e+01 5.83626e+01 -9.13477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43355e+04 -1.49552e+04 -1.25556e+05 3.12870e+04 -9.42686e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 1.70864e+01 1.99827e-04 DD step 2089499 load imb.: force 20.4% Step Time Lambda 2089500 41790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04659e+03 1.23103e+04 2.03679e+01 7.67698e+01 -9.12785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43961e+04 -1.52755e+04 -1.25496e+05 3.16726e+04 -9.38234e+04 Temperature Pressure (bar) Constr. rmsd 3.02964e+02 -1.28480e+02 1.96187e-04 DD step 2089999 load imb.: force 18.7% Step Time Lambda 2090000 41800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91930e+03 1.21877e+04 2.08397e+01 5.91808e+01 -9.15081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46528e+04 -1.51629e+04 -1.26137e+05 3.15496e+04 -9.45873e+04 Temperature Pressure (bar) Constr. rmsd 3.01787e+02 2.26842e+01 2.03660e-04 DD step 2090499 load imb.: force 17.8% Step Time Lambda 2090500 41810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95176e+03 1.23340e+04 2.58804e+01 6.44132e+01 -9.10373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50838e+04 -1.52474e+04 -1.25992e+05 3.14141e+04 -9.45783e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 5.49380e-01 2.06583e-04 DD step 2090999 load imb.: force 20.8% Step Time Lambda 2091000 41820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14482e+03 1.21772e+04 3.79799e+01 6.89179e+01 -9.10318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48021e+04 -1.53876e+04 -1.25792e+05 3.11658e+04 -9.46267e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 -1.21242e+02 1.95229e-04 DD step 2091499 load imb.: force 20.6% Step Time Lambda 2091500 41830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15446e+03 1.21073e+04 3.01884e+01 4.37088e+01 -9.13674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41261e+04 -1.51750e+04 -1.25333e+05 3.13663e+04 -9.39666e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 -4.10475e+01 1.98861e-04 DD step 2091999 load imb.: force 20.8% Step Time Lambda 2092000 41840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11119e+03 1.20320e+04 3.70853e+01 6.13282e+01 -9.11211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50491e+04 -1.52440e+04 -1.26173e+05 3.09238e+04 -9.52489e+04 Temperature Pressure (bar) Constr. rmsd 2.95801e+02 9.58036e+01 1.85697e-04 DD step 2092499 load imb.: force 19.9% Step Time Lambda 2092500 41850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04831e+03 1.21832e+04 3.29478e+01 6.56074e+01 -9.09117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43809e+04 -1.52884e+04 -1.25251e+05 3.11993e+04 -9.40517e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 8.10543e+01 1.90418e-04 DD step 2092999 load imb.: force 22.0% Step Time Lambda 2093000 41860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23063e+03 1.21959e+04 3.58787e+01 4.73905e+01 -9.13704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44919e+04 -1.53672e+04 -1.25720e+05 3.16195e+04 -9.41002e+04 Temperature Pressure (bar) Constr. rmsd 3.02456e+02 -5.35477e+01 2.02929e-04 DD step 2093499 load imb.: force 20.6% Step Time Lambda 2093500 41870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19234e+03 1.21976e+04 3.33955e+01 6.59232e+01 -9.13851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43869e+04 -1.52868e+04 -1.25570e+05 3.15896e+04 -9.39800e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 -1.13019e+01 1.91088e-04 DD step 2093999 load imb.: force 17.5% Step Time Lambda 2094000 41880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92201e+03 1.22753e+04 2.82275e+01 5.77672e+01 -9.14293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42796e+04 -1.52267e+04 -1.25652e+05 3.12222e+04 -9.44300e+04 Temperature Pressure (bar) Constr. rmsd 2.98656e+02 -1.24316e+02 1.88718e-04 DD step 2094499 load imb.: force 18.2% Step Time Lambda 2094500 41890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08018e+03 1.23659e+04 3.13467e+01 6.52814e+01 -9.12856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57158e+04 -1.53249e+04 -1.26784e+05 3.16904e+04 -9.50933e+04 Temperature Pressure (bar) Constr. rmsd 3.03134e+02 2.73576e+01 1.97391e-04 DD step 2094999 load imb.: force 21.7% Step Time Lambda 2095000 41900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06195e+03 1.23709e+04 1.86054e+01 5.53470e+01 -9.15938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53118e+04 -1.52605e+04 -1.26659e+05 3.09401e+04 -9.57192e+04 Temperature Pressure (bar) Constr. rmsd 2.95957e+02 -7.99734e+01 2.01022e-04 DD step 2095499 load imb.: force 24.0% Step Time Lambda 2095500 41910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13378e+03 1.23279e+04 2.98430e+01 6.04794e+01 -9.12420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46315e+04 -1.53525e+04 -1.25674e+05 3.11647e+04 -9.45093e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 3.74614e+01 1.94019e-04 DD step 2095999 load imb.: force 17.2% Step Time Lambda 2096000 41920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07259e+03 1.22551e+04 3.13365e+01 6.71556e+01 -9.09911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53207e+04 -1.51304e+04 -1.26016e+05 3.17811e+04 -9.42349e+04 Temperature Pressure (bar) Constr. rmsd 3.04002e+02 6.90651e+01 2.09155e-04 DD step 2096499 load imb.: force 19.8% Step Time Lambda 2096500 41930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20949e+03 1.22106e+04 1.79591e+01 5.17984e+01 -9.11179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51600e+04 -1.53546e+04 -1.26143e+05 3.14047e+04 -9.47380e+04 Temperature Pressure (bar) Constr. rmsd 3.00401e+02 7.85179e+01 1.95062e-04 DD step 2096999 load imb.: force 22.1% Step Time Lambda 2097000 41940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04882e+03 1.23975e+04 2.07930e+01 7.68869e+01 -9.15498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45571e+04 -1.52450e+04 -1.25808e+05 3.09723e+04 -9.48355e+04 Temperature Pressure (bar) Constr. rmsd 2.96266e+02 -2.05917e+01 1.86228e-04 DD step 2097499 load imb.: force 20.6% Step Time Lambda 2097500 41950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23546e+03 1.22375e+04 1.81538e+01 8.13143e+01 -9.11041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46676e+04 -1.53313e+04 -1.25531e+05 3.15490e+04 -9.39816e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 -3.93383e+01 2.08086e-04 DD step 2097999 load imb.: force 21.7% Step Time Lambda 2098000 41960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01501e+03 1.23137e+04 2.96014e+01 5.35228e+01 -9.15970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47919e+04 -1.53110e+04 -1.26288e+05 3.18340e+04 -9.44540e+04 Temperature Pressure (bar) Constr. rmsd 3.04508e+02 8.22502e+01 2.04273e-04 DD step 2098499 load imb.: force 18.5% Step Time Lambda 2098500 41970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19012e+03 1.23726e+04 2.81766e+01 6.26721e+01 -9.15010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50985e+04 -1.54808e+04 -1.26427e+05 3.11890e+04 -9.52378e+04 Temperature Pressure (bar) Constr. rmsd 2.98338e+02 3.10392e+01 1.91464e-04 DD step 2098999 load imb.: force 17.4% Step Time Lambda 2099000 41980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08430e+03 1.21348e+04 2.99531e+01 6.79840e+01 -9.11785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50619e+04 -1.52031e+04 -1.26126e+05 3.17931e+04 -9.43333e+04 Temperature Pressure (bar) Constr. rmsd 3.04117e+02 8.29809e+01 2.08953e-04 DD step 2099499 load imb.: force 20.3% Step Time Lambda 2099500 41990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24765e+03 1.22562e+04 1.46099e+01 7.35163e+01 -9.09175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55595e+04 -1.53261e+04 -1.26211e+05 3.14355e+04 -9.47755e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 6.01010e+01 2.11734e-04 DD step 2099999 load imb.: force 18.3% Step Time Lambda 2100000 42000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99941e+03 1.21499e+04 3.14953e+01 1.06233e+02 -9.11552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46164e+04 -1.52967e+04 -1.25781e+05 3.12846e+04 -9.44967e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 -4.26193e+01 1.93793e-04 DD step 2100499 load imb.: force 22.4% Step Time Lambda 2100500 42010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05955e+03 1.21243e+04 2.76552e+01 8.49135e+01 -9.06358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48543e+04 -1.52576e+04 -1.25451e+05 3.15490e+04 -9.39023e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 -8.82282e+01 1.99363e-04 DD step 2100999 load imb.: force 24.2% Step Time Lambda 2101000 42020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06925e+03 1.22348e+04 2.91204e+01 4.80608e+01 -9.05180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52621e+04 -1.53260e+04 -1.25725e+05 3.14670e+04 -9.42578e+04 Temperature Pressure (bar) Constr. rmsd 3.00997e+02 2.53934e+01 1.93136e-04 DD step 2101499 load imb.: force 20.2% Step Time Lambda 2101500 42030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87141e+03 1.24388e+04 1.80057e+01 4.84319e+01 -9.09201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50672e+04 -1.52753e+04 -1.25886e+05 3.10698e+04 -9.48162e+04 Temperature Pressure (bar) Constr. rmsd 2.97198e+02 5.51995e+01 1.87346e-04 DD step 2101999 load imb.: force 20.4% Step Time Lambda 2102000 42040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22051e+03 1.23637e+04 1.97690e+01 6.77685e+01 -9.14457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49765e+04 -1.53530e+04 -1.26103e+05 3.09161e+04 -9.51874e+04 Temperature Pressure (bar) Constr. rmsd 2.95727e+02 5.48209e+01 1.81985e-04 DD step 2102499 load imb.: force 22.9% Step Time Lambda 2102500 42050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98431e+03 1.21463e+04 4.04328e+01 5.34500e+01 -9.08504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48114e+04 -1.51934e+04 -1.25631e+05 3.13212e+04 -9.43094e+04 Temperature Pressure (bar) Constr. rmsd 2.99603e+02 7.36773e+01 1.96475e-04 DD step 2102999 load imb.: force 20.3% Step Time Lambda 2103000 42060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01911e+03 1.23914e+04 3.82820e+01 8.43633e+01 -9.13970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50486e+04 -1.52077e+04 -1.26120e+05 3.14670e+04 -9.46531e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 5.24340e+00 1.95601e-04 DD step 2103499 load imb.: force 18.4% Step Time Lambda 2103500 42070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01432e+03 1.23200e+04 1.33918e+01 7.48241e+01 -9.11450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44476e+04 -1.52287e+04 -1.25399e+05 3.11608e+04 -9.42379e+04 Temperature Pressure (bar) Constr. rmsd 2.98068e+02 -5.45242e+01 1.90283e-04 DD step 2103999 load imb.: force 17.3% Step Time Lambda 2104000 42080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07768e+03 1.21518e+04 5.19746e+01 7.71377e+01 -9.12451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45837e+04 -1.52457e+04 -1.25716e+05 3.14390e+04 -9.42771e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 -2.27734e+01 1.97264e-04 DD step 2104499 load imb.: force 21.8% Step Time Lambda 2104500 42090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00907e+03 1.20310e+04 2.52154e+01 4.36926e+01 -9.12380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47215e+04 -1.52571e+04 -1.26108e+05 3.14271e+04 -9.46805e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 1.08777e+02 2.01769e-04 DD step 2104999 load imb.: force 19.3% Step Time Lambda 2105000 42100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98931e+03 1.24027e+04 2.52294e+01 4.49759e+01 -9.08895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58122e+04 -1.53768e+04 -1.26616e+05 3.10226e+04 -9.55935e+04 Temperature Pressure (bar) Constr. rmsd 2.96747e+02 5.35688e+01 1.86037e-04 DD step 2105499 load imb.: force 21.6% Step Time Lambda 2105500 42110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17657e+03 1.20814e+04 2.05911e+01 5.78559e+01 -9.12564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46449e+04 -1.52423e+04 -1.25807e+05 3.10247e+04 -9.47825e+04 Temperature Pressure (bar) Constr. rmsd 2.96766e+02 5.07294e+01 1.91247e-04 DD step 2105999 load imb.: force 23.9% Step Time Lambda 2106000 42120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13466e+03 1.24909e+04 2.23024e+01 7.16280e+01 -9.16103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54684e+04 -1.53757e+04 -1.26735e+05 3.12123e+04 -9.55226e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 -5.73995e+01 2.00599e-04 DD step 2106499 load imb.: force 23.3% Step Time Lambda 2106500 42130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93088e+03 1.20725e+04 2.13353e+01 6.28356e+01 -9.10871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40132e+04 -1.50562e+04 -1.25069e+05 3.24266e+04 -9.26424e+04 Temperature Pressure (bar) Constr. rmsd 3.10176e+02 -6.78220e+00 2.09405e-04 DD step 2106999 load imb.: force 21.7% Step Time Lambda 2107000 42140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07691e+03 1.23265e+04 2.69284e+01 7.10482e+01 -9.10601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44840e+04 -1.53836e+04 -1.25426e+05 3.12608e+04 -9.41655e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 3.69701e+01 1.99472e-04 DD step 2107499 load imb.: force 18.8% Step Time Lambda 2107500 42150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12967e+03 1.24080e+04 3.28657e+01 6.41418e+01 -9.09209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51912e+04 -1.52290e+04 -1.25706e+05 3.16061e+04 -9.41003e+04 Temperature Pressure (bar) Constr. rmsd 3.02327e+02 -3.69759e+01 1.97964e-04 DD step 2107999 load imb.: force 24.3% Step Time Lambda 2108000 42160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98221e+03 1.24805e+04 2.08494e+01 4.84940e+01 -9.10472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50990e+04 -1.52692e+04 -1.25883e+05 3.12639e+04 -9.46195e+04 Temperature Pressure (bar) Constr. rmsd 2.99055e+02 1.42393e+02 1.99210e-04 DD step 2108499 load imb.: force 23.1% Step Time Lambda 2108500 42170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20124e+03 1.23069e+04 1.88471e+01 5.96190e+01 -9.16785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49981e+04 -1.54301e+04 -1.26520e+05 3.14838e+04 -9.50363e+04 Temperature Pressure (bar) Constr. rmsd 3.01158e+02 -2.41617e+01 1.82717e-04 DD step 2108999 load imb.: force 21.3% Step Time Lambda 2109000 42180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16706e+03 1.21797e+04 1.38581e+01 6.52172e+01 -9.13945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52189e+04 -1.52894e+04 -1.26477e+05 3.10109e+04 -9.54660e+04 Temperature Pressure (bar) Constr. rmsd 2.96634e+02 -2.83832e+01 2.02398e-04 DD step 2109499 load imb.: force 18.3% Step Time Lambda 2109500 42190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02337e+03 1.23978e+04 4.14958e+01 5.85575e+01 -9.11244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49558e+04 -1.54897e+04 -1.26049e+05 3.18189e+04 -9.42297e+04 Temperature Pressure (bar) Constr. rmsd 3.04364e+02 1.72319e+01 2.16588e-04 DD step 2109999 load imb.: force 20.1% Step Time Lambda 2110000 42200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09834e+03 1.22657e+04 2.58517e+01 5.59783e+01 -9.11930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48382e+04 -1.53158e+04 -1.25901e+05 3.15168e+04 -9.43844e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 -4.43364e+01 1.94122e-04 DD step 2110499 load imb.: force 17.9% Step Time Lambda 2110500 42210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13354e+03 1.22035e+04 2.52341e+01 3.93810e+01 -9.11561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48058e+04 -1.51863e+04 -1.25747e+05 3.14368e+04 -9.43098e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 -1.77152e+01 1.94212e-04 DD step 2110999 load imb.: force 18.7% Step Time Lambda 2111000 42220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14359e+03 1.23005e+04 2.69801e+01 6.41420e+01 -9.04283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55078e+04 -1.54294e+04 -1.25830e+05 3.16645e+04 -9.41658e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 2.39114e+01 1.83884e-04 DD step 2111499 load imb.: force 24.3% Step Time Lambda 2111500 42230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33032e+03 1.22129e+04 3.04428e+01 6.97132e+01 -9.10014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48727e+04 -1.53446e+04 -1.25575e+05 3.18237e+04 -9.37516e+04 Temperature Pressure (bar) Constr. rmsd 3.04409e+02 -1.95339e+01 2.02312e-04 DD step 2111999 load imb.: force 20.0% Step Time Lambda 2112000 42240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02794e+03 1.24682e+04 3.11296e+01 6.96613e+01 -9.11711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49378e+04 -1.54512e+04 -1.25963e+05 3.16366e+04 -9.43265e+04 Temperature Pressure (bar) Constr. rmsd 3.02620e+02 2.08652e+01 1.99326e-04 DD step 2112499 load imb.: force 17.2% Step Time Lambda 2112500 42250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19981e+03 1.24024e+04 2.20349e+01 8.18233e+01 -9.10106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52529e+04 -1.53515e+04 -1.25909e+05 3.07516e+04 -9.51574e+04 Temperature Pressure (bar) Constr. rmsd 2.94154e+02 -1.46288e+00 1.82811e-04 DD step 2112999 load imb.: force 21.5% Step Time Lambda 2113000 42260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15233e+03 1.21356e+04 2.80666e+01 5.49882e+01 -9.08133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45038e+04 -1.53295e+04 -1.25276e+05 3.14129e+04 -9.38627e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 1.95396e+00 1.86828e-04 DD step 2113499 load imb.: force 21.8% Step Time Lambda 2113500 42270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18352e+03 1.23493e+04 2.74354e+01 7.80515e+01 -9.14502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46459e+04 -1.53164e+04 -1.25774e+05 3.14264e+04 -9.43477e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 2.05172e+01 1.90622e-04 DD step 2113999 load imb.: force 22.3% Step Time Lambda 2114000 42280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14117e+03 1.23742e+04 2.29823e+01 4.86934e+01 -9.06824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53837e+04 -1.53590e+04 -1.25838e+05 3.12028e+04 -9.46352e+04 Temperature Pressure (bar) Constr. rmsd 2.98470e+02 7.54561e+01 2.03210e-04 DD step 2114499 load imb.: force 20.7% Step Time Lambda 2114500 42290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21053e+03 1.23338e+04 2.73307e+01 6.45098e+01 -9.14261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50578e+04 -1.53313e+04 -1.26179e+05 3.16452e+04 -9.45338e+04 Temperature Pressure (bar) Constr. rmsd 3.02702e+02 -8.29996e+01 1.91560e-04 DD step 2114999 load imb.: force 18.2% Step Time Lambda 2115000 42300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21103e+03 1.23283e+04 2.33255e+01 5.29625e+01 -9.09546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50836e+04 -1.54238e+04 -1.25846e+05 3.13412e+04 -9.45051e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -3.96820e+01 1.88196e-04 DD step 2115499 load imb.: force 20.0% Step Time Lambda 2115500 42310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09495e+03 1.23679e+04 3.73545e+01 6.92778e+01 -9.08044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48397e+04 -1.52232e+04 -1.25298e+05 3.12713e+04 -9.40265e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 3.85762e+01 2.05019e-04 DD step 2115999 load imb.: force 20.6% Step Time Lambda 2116000 42320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10007e+03 1.23052e+04 2.76483e+01 5.76611e+01 -9.07735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47609e+04 -1.53013e+04 -1.25345e+05 3.13550e+04 -9.39902e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 -6.39936e+01 1.94646e-04 DD step 2116499 load imb.: force 21.5% Step Time Lambda 2116500 42330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34640e+03 1.20962e+04 2.14077e+01 6.51521e+01 -9.10303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44454e+04 -1.51502e+04 -1.25097e+05 3.12445e+04 -9.38523e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 1.01748e+02 1.91508e-04 DD step 2116999 load imb.: force 24.7% Step Time Lambda 2117000 42340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01809e+03 1.22729e+04 2.26075e+01 4.93780e+01 -9.11739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52914e+04 -1.52618e+04 -1.26364e+05 3.20966e+04 -9.42675e+04 Temperature Pressure (bar) Constr. rmsd 3.07020e+02 4.91343e+01 1.89162e-04 DD step 2117499 load imb.: force 19.9% Step Time Lambda 2117500 42350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13676e+03 1.22850e+04 2.96509e+01 5.39069e+01 -9.14071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52124e+04 -1.53338e+04 -1.26448e+05 3.16650e+04 -9.47830e+04 Temperature Pressure (bar) Constr. rmsd 3.02891e+02 1.68184e+01 1.88886e-04 DD step 2117999 load imb.: force 23.5% Step Time Lambda 2118000 42360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23112e+03 1.23887e+04 3.94898e+01 6.38821e+01 -9.12590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47449e+04 -1.54426e+04 -1.25723e+05 3.15392e+04 -9.41841e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 -7.58073e+01 1.87168e-04 DD step 2118499 load imb.: force 22.2% Step Time Lambda 2118500 42370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84262e+03 1.24249e+04 3.65691e+01 5.25428e+01 -9.09010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50851e+04 -1.53693e+04 -1.25999e+05 3.12869e+04 -9.47119e+04 Temperature Pressure (bar) Constr. rmsd 2.99274e+02 -1.04827e+01 2.01476e-04 DD step 2118999 load imb.: force 20.6% Step Time Lambda 2119000 42380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03103e+03 1.23480e+04 2.45232e+01 6.04625e+01 -9.13096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47504e+04 -1.52374e+04 -1.25833e+05 3.12787e+04 -9.45547e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 -3.88946e+01 1.91816e-04 DD step 2119499 load imb.: force 20.5% Step Time Lambda 2119500 42390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26003e+03 1.23020e+04 2.10454e+01 5.98626e+01 -9.16569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43522e+04 -1.52948e+04 -1.25661e+05 3.18420e+04 -9.38191e+04 Temperature Pressure (bar) Constr. rmsd 3.04584e+02 3.39811e+01 1.97967e-04 DD step 2119999 load imb.: force 19.9% Step Time Lambda 2120000 42400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95599e+03 1.21915e+04 3.84475e+01 6.64644e+01 -9.11853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56461e+04 -1.53166e+04 -1.26896e+05 3.15646e+04 -9.53309e+04 Temperature Pressure (bar) Constr. rmsd 3.01931e+02 5.77023e+00 1.92345e-04 DD step 2120499 load imb.: force 21.5% Step Time Lambda 2120500 42410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03560e+03 1.21270e+04 2.43872e+01 6.93859e+01 -9.10849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55051e+04 -1.52785e+04 -1.26612e+05 3.14850e+04 -9.51271e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 7.21853e+01 1.94608e-04 DD step 2120999 load imb.: force 19.9% Step Time Lambda 2121000 42420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02311e+03 1.22279e+04 2.85093e+01 6.14596e+01 -9.13253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42531e+04 -1.51751e+04 -1.25413e+05 3.16279e+04 -9.37846e+04 Temperature Pressure (bar) Constr. rmsd 3.02536e+02 8.07928e+00 2.03577e-04 DD step 2121499 load imb.: force 18.2% Step Time Lambda 2121500 42430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06239e+03 1.22040e+04 2.43559e+01 8.84388e+01 -9.12589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49540e+04 -1.53288e+04 -1.26162e+05 3.16440e+04 -9.45185e+04 Temperature Pressure (bar) Constr. rmsd 3.02690e+02 6.34896e+01 1.92015e-04 DD step 2121999 load imb.: force 20.2% Step Time Lambda 2122000 42440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93290e+03 1.22310e+04 2.70236e+01 4.81444e+01 -9.11213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36956e+04 -1.50791e+04 -1.24657e+05 3.12310e+04 -9.34261e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 2.60538e+00 1.97121e-04 DD step 2122499 load imb.: force 19.1% Step Time Lambda 2122500 42450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90357e+03 1.22536e+04 4.46412e+01 5.15471e+01 -9.11936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48507e+04 -1.52144e+04 -1.26005e+05 3.12651e+04 -9.47403e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 -2.93867e+01 2.00451e-04 DD step 2122999 load imb.: force 17.5% Step Time Lambda 2123000 42460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14149e+03 1.23046e+04 2.22609e+01 6.70875e+01 -9.09987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51014e+04 -1.51816e+04 -1.25746e+05 3.13081e+04 -9.44382e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 7.44809e+01 1.93278e-04 DD step 2123499 load imb.: force 20.0% Step Time Lambda 2123500 42470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10139e+03 1.23390e+04 2.42213e+01 8.00501e+01 -9.16414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44158e+04 -1.52770e+04 -1.25790e+05 3.13203e+04 -9.44693e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 -6.42829e+01 1.85915e-04 DD step 2123999 load imb.: force 19.9% Step Time Lambda 2124000 42480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97345e+03 1.24231e+04 2.51691e+01 6.50538e+01 -9.08425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53157e+04 -1.52505e+04 -1.25922e+05 3.17301e+04 -9.41919e+04 Temperature Pressure (bar) Constr. rmsd 3.03514e+02 -6.65070e+01 1.96161e-04 DD step 2124499 load imb.: force 20.2% Step Time Lambda 2124500 42490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14022e+03 1.22514e+04 1.86260e+01 4.84135e+01 -9.14648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43860e+04 -1.51456e+04 -1.25538e+05 3.14223e+04 -9.41154e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -3.23386e+01 1.93817e-04 DD step 2124999 load imb.: force 21.1% Step Time Lambda 2125000 42500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09910e+03 1.21959e+04 2.77262e+01 5.36125e+01 -9.11955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49555e+04 -1.52091e+04 -1.25984e+05 3.18682e+04 -9.41156e+04 Temperature Pressure (bar) Constr. rmsd 3.04835e+02 2.53649e+01 2.00110e-04 DD step 2125499 load imb.: force 18.3% Step Time Lambda 2125500 42510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05655e+03 1.21716e+04 2.95842e+01 6.93270e+01 -9.11087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48960e+04 -1.52217e+04 -1.25899e+05 3.11020e+04 -9.47974e+04 Temperature Pressure (bar) Constr. rmsd 2.97505e+02 1.27193e+01 1.96527e-04 DD step 2125999 load imb.: force 23.5% Step Time Lambda 2126000 42520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14152e+03 1.21811e+04 2.81126e+01 5.84773e+01 -9.10959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45905e+04 -1.53340e+04 -1.25611e+05 3.09273e+04 -9.46839e+04 Temperature Pressure (bar) Constr. rmsd 2.95834e+02 -1.18107e-01 1.98700e-04 DD step 2126499 load imb.: force 18.7% Step Time Lambda 2126500 42530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23884e+03 1.23393e+04 3.20019e+01 7.90555e+01 -9.15368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40039e+04 -1.52710e+04 -1.25123e+05 3.09983e+04 -9.41243e+04 Temperature Pressure (bar) Constr. rmsd 2.96514e+02 2.09363e+01 1.84879e-04 DD step 2126999 load imb.: force 22.5% Step Time Lambda 2127000 42540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05421e+03 1.24218e+04 1.98911e+01 6.55000e+01 -9.13027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48863e+04 -1.53147e+04 -1.25942e+05 3.13257e+04 -9.46165e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 -2.44927e+01 1.96114e-04 DD step 2127499 load imb.: force 16.2% Step Time Lambda 2127500 42550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07083e+03 1.22721e+04 1.69993e+01 6.12785e+01 -9.10566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49121e+04 -1.53720e+04 -1.25920e+05 3.17219e+04 -9.41976e+04 Temperature Pressure (bar) Constr. rmsd 3.03436e+02 1.06463e+02 1.90364e-04 DD step 2127999 load imb.: force 19.2% Step Time Lambda 2128000 42560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15110e+03 1.21754e+04 5.04254e+01 7.31209e+01 -9.14312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45249e+04 -1.52134e+04 -1.25719e+05 3.11948e+04 -9.45246e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 -2.22621e+01 1.98663e-04 DD step 2128499 load imb.: force 20.4% Step Time Lambda 2128500 42570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22002e+03 1.23358e+04 2.79487e+01 7.44964e+01 -9.13635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46165e+04 -1.53540e+04 -1.25676e+05 3.11322e+04 -9.45436e+04 Temperature Pressure (bar) Constr. rmsd 2.97795e+02 1.81718e+01 1.94522e-04 DD step 2128999 load imb.: force 19.3% Step Time Lambda 2129000 42580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23024e+03 1.21861e+04 2.53515e+01 6.79939e+01 -9.12637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52565e+04 -1.52580e+04 -1.26268e+05 3.13897e+04 -9.48787e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 1.12551e+02 1.85301e-04 DD step 2129499 load imb.: force 22.7% Step Time Lambda 2129500 42590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18321e+03 1.21357e+04 3.32003e+01 7.78093e+01 -9.14640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45847e+04 -1.53910e+04 -1.26010e+05 3.12455e+04 -9.47644e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 2.43296e+01 1.99812e-04 DD step 2129999 load imb.: force 24.1% Step Time Lambda 2130000 42600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06335e+03 1.21526e+04 2.00362e+01 7.62825e+01 -9.10854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44473e+04 -1.52482e+04 -1.25469e+05 3.15420e+04 -9.39265e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 1.11415e+02 1.94857e-04 DD step 2130499 load imb.: force 20.3% Step Time Lambda 2130500 42610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24710e+03 1.20833e+04 4.94725e+01 6.26319e+01 -9.14203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42947e+04 -1.52716e+04 -1.25544e+05 3.15494e+04 -9.39947e+04 Temperature Pressure (bar) Constr. rmsd 3.01786e+02 -4.82261e+01 1.94494e-04 DD step 2130999 load imb.: force 19.2% Step Time Lambda 2131000 42620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28314e+03 1.25822e+04 3.17520e+01 4.36757e+01 -9.13252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54073e+04 -1.54619e+04 -1.26254e+05 3.14572e+04 -9.47963e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 2.72060e+01 1.92967e-04 DD step 2131499 load imb.: force 20.2% Step Time Lambda 2131500 42630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19888e+03 1.23762e+04 2.09548e+01 5.23157e+01 -9.09606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49185e+04 -1.51608e+04 -1.25392e+05 3.13450e+04 -9.40465e+04 Temperature Pressure (bar) Constr. rmsd 2.99831e+02 -4.74753e+01 1.93869e-04 DD step 2131999 load imb.: force 20.8% Step Time Lambda 2132000 42640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95567e+03 1.22240e+04 3.87288e+01 5.91496e+01 -9.10307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47102e+04 -1.52253e+04 -1.25689e+05 3.15822e+04 -9.41065e+04 Temperature Pressure (bar) Constr. rmsd 3.02099e+02 4.27401e+01 2.08650e-04 DD step 2132499 load imb.: force 17.6% Step Time Lambda 2132500 42650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02067e+03 1.22962e+04 3.26313e+01 6.88566e+01 -9.07456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52069e+04 -1.53435e+04 -1.25878e+05 3.13288e+04 -9.45488e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 1.44418e+01 1.97542e-04 DD step 2132999 load imb.: force 20.1% Step Time Lambda 2133000 42660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03644e+03 1.22540e+04 2.77691e+01 3.81578e+01 -9.10569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51968e+04 -1.52570e+04 -1.26154e+05 3.16722e+04 -9.44822e+04 Temperature Pressure (bar) Constr. rmsd 3.02960e+02 -4.49663e+01 1.92814e-04 DD step 2133499 load imb.: force 23.6% Step Time Lambda 2133500 42670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29153e+03 1.22673e+04 3.95109e+01 6.77622e+01 -9.18036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38878e+04 -1.52552e+04 -1.25280e+05 3.14317e+04 -9.38488e+04 Temperature Pressure (bar) Constr. rmsd 3.00659e+02 3.67660e+01 2.00065e-04 DD step 2133999 load imb.: force 23.7% Step Time Lambda 2134000 42680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12260e+03 1.22374e+04 3.99436e+01 7.63785e+01 -9.15919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49362e+04 -1.53424e+04 -1.26394e+05 3.16364e+04 -9.47578e+04 Temperature Pressure (bar) Constr. rmsd 3.02618e+02 6.24956e+01 1.97022e-04 DD step 2134499 load imb.: force 20.5% Step Time Lambda 2134500 42690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06147e+03 1.23093e+04 3.61621e+01 6.19482e+01 -9.09590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48914e+04 -1.53137e+04 -1.25695e+05 3.14429e+04 -9.42524e+04 Temperature Pressure (bar) Constr. rmsd 3.00766e+02 3.63595e+00 1.97958e-04 DD step 2134999 load imb.: force 21.3% Step Time Lambda 2135000 42700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12285e+03 1.20100e+04 2.17522e+01 6.18532e+01 -9.08716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48345e+04 -1.51954e+04 -1.25685e+05 3.11575e+04 -9.45276e+04 Temperature Pressure (bar) Constr. rmsd 2.98036e+02 1.40329e+01 1.91623e-04 DD step 2135499 load imb.: force 21.5% Step Time Lambda 2135500 42710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16145e+03 1.21587e+04 3.47512e+01 4.84503e+01 -9.14180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47429e+04 -1.52098e+04 -1.25967e+05 3.09184e+04 -9.50488e+04 Temperature Pressure (bar) Constr. rmsd 2.95750e+02 -4.49348e+01 2.04301e-04 DD step 2135999 load imb.: force 22.3% Step Time Lambda 2136000 42720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99769e+03 1.22299e+04 1.27973e+01 8.10655e+01 -9.16172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50825e+04 -1.52441e+04 -1.26622e+05 3.16089e+04 -9.50135e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 4.76606e+01 1.96952e-04 DD step 2136499 load imb.: force 16.0% Step Time Lambda 2136500 42730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07220e+03 1.22267e+04 1.98213e+01 4.96180e+01 -9.13814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51427e+04 -1.52971e+04 -1.26453e+05 3.07302e+04 -9.57226e+04 Temperature Pressure (bar) Constr. rmsd 2.93950e+02 4.95643e+01 1.99521e-04 DD step 2136999 load imb.: force 18.3% Step Time Lambda 2137000 42740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07671e+03 1.20148e+04 2.72594e+01 4.79002e+01 -9.10846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42626e+04 -1.51024e+04 -1.25283e+05 3.11903e+04 -9.40926e+04 Temperature Pressure (bar) Constr. rmsd 2.98350e+02 2.96229e+01 2.06170e-04 DD step 2137499 load imb.: force 17.3% Step Time Lambda 2137500 42750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27110e+03 1.22750e+04 2.83486e+01 5.73244e+01 -9.16651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39816e+04 -1.52716e+04 -1.25287e+05 3.13953e+04 -9.38912e+04 Temperature Pressure (bar) Constr. rmsd 3.00312e+02 -7.32032e+01 1.90382e-04 DD step 2137999 load imb.: force 21.1% Step Time Lambda 2138000 42760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99578e+03 1.22682e+04 3.48743e+01 5.66644e+01 -9.10344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45696e+04 -1.52783e+04 -1.25527e+05 3.16923e+04 -9.38345e+04 Temperature Pressure (bar) Constr. rmsd 3.03152e+02 -8.13740e+01 2.04597e-04 DD step 2138499 load imb.: force 21.8% Step Time Lambda 2138500 42770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14952e+03 1.22719e+04 3.40155e+01 7.61654e+01 -9.15666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.53978e+04 -1.26337e+05 3.12643e+04 -9.50722e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 7.04538e+01 1.95610e-04 DD step 2138999 load imb.: force 17.7% Step Time Lambda 2139000 42780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43428e+03 1.20494e+04 1.98763e+01 6.69030e+01 -9.13604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43890e+04 -1.51601e+04 -1.25339e+05 3.19060e+04 -9.34331e+04 Temperature Pressure (bar) Constr. rmsd 3.05197e+02 8.89824e-01 2.02240e-04 DD step 2139499 load imb.: force 22.6% Step Time Lambda 2139500 42790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29628e+03 1.24814e+04 2.55562e+01 9.47131e+01 -9.10894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54585e+04 -1.55345e+04 -1.26184e+05 3.18601e+04 -9.43244e+04 Temperature Pressure (bar) Constr. rmsd 3.04758e+02 5.35513e+01 1.98475e-04 DD step 2139999 load imb.: force 21.7% Step Time Lambda 2140000 42800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98513e+03 1.22164e+04 2.13112e+01 5.17057e+01 -9.10806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46735e+04 -1.51845e+04 -1.25664e+05 3.10754e+04 -9.45887e+04 Temperature Pressure (bar) Constr. rmsd 2.97251e+02 -6.87484e+00 1.89620e-04 DD step 2140499 load imb.: force 21.3% Step Time Lambda 2140500 42810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09640e+03 1.22666e+04 3.96040e+01 7.98824e+01 -9.04917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47989e+04 -1.51789e+04 -1.24987e+05 3.12973e+04 -9.36898e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 2.65410e+00 2.07041e-04 DD step 2140999 load imb.: force 19.4% Step Time Lambda 2141000 42820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07065e+03 1.20654e+04 2.92704e+01 7.07741e+01 -9.16030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48055e+04 -1.52515e+04 -1.26424e+05 3.12913e+04 -9.51326e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 1.01667e+01 1.94388e-04 DD step 2141499 load imb.: force 18.0% Step Time Lambda 2141500 42830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32746e+03 1.21846e+04 2.01833e+01 6.38819e+01 -9.12627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44458e+04 -1.51494e+04 -1.25262e+05 3.11922e+04 -9.40696e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 6.09105e+01 2.03765e-04 DD step 2141999 load imb.: force 27.2% Step Time Lambda 2142000 42840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17940e+03 1.24137e+04 3.51166e+01 6.67120e+01 -9.08535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49008e+04 -1.53556e+04 -1.25415e+05 3.13931e+04 -9.40218e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 -7.15204e+01 1.92143e-04 DD step 2142499 load imb.: force 20.5% Step Time Lambda 2142500 42850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14730e+03 1.21812e+04 2.89151e+01 4.58395e+01 -9.09880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47126e+04 -1.52114e+04 -1.25509e+05 3.15398e+04 -9.39690e+04 Temperature Pressure (bar) Constr. rmsd 3.01694e+02 8.30009e+01 1.92139e-04 DD step 2142999 load imb.: force 17.9% Step Time Lambda 2143000 42860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91474e+03 1.20982e+04 2.84597e+01 7.92618e+01 -9.15001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45944e+04 -1.51669e+04 -1.26141e+05 3.11940e+04 -9.49467e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 -8.35262e+00 1.95400e-04 DD step 2143499 load imb.: force 20.8% Step Time Lambda 2143500 42870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14501e+03 1.20730e+04 3.29811e+01 7.28150e+01 -9.14400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48618e+04 -1.50462e+04 -1.26024e+05 3.13846e+04 -9.46396e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 1.15834e+02 2.01289e-04 DD step 2143999 load imb.: force 18.3% Step Time Lambda 2144000 42880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13115e+03 1.22479e+04 4.45883e+01 4.15424e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52893e+04 -1.52413e+04 -1.26361e+05 3.16994e+04 -9.46620e+04 Temperature Pressure (bar) Constr. rmsd 3.03221e+02 -6.31970e+01 1.99258e-04 DD step 2144499 load imb.: force 22.6% Step Time Lambda 2144500 42890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13442e+03 1.23008e+04 3.02721e+01 5.19132e+01 -9.15740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58825e+04 -1.53338e+04 -1.27273e+05 3.21187e+04 -9.51542e+04 Temperature Pressure (bar) Constr. rmsd 3.07231e+02 6.60439e+01 1.98797e-04 DD step 2144999 load imb.: force 20.2% Step Time Lambda 2145000 42900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01916e+03 1.22432e+04 1.81724e+01 6.68394e+01 -9.13453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51062e+04 -1.52718e+04 -1.26376e+05 3.12337e+04 -9.51423e+04 Temperature Pressure (bar) Constr. rmsd 2.98765e+02 2.60335e+01 2.05457e-04 DD step 2145499 load imb.: force 24.8% Step Time Lambda 2145500 42910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18858e+03 1.22406e+04 2.72035e+01 7.64883e+01 -9.11218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46209e+04 -1.52316e+04 -1.25441e+05 3.16061e+04 -9.38353e+04 Temperature Pressure (bar) Constr. rmsd 3.02328e+02 -2.76138e+01 1.94921e-04 DD step 2145999 load imb.: force 20.3% Step Time Lambda 2146000 42920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11458e+03 1.20235e+04 3.67396e+01 5.94587e+01 -9.11545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39949e+04 -1.51204e+04 -1.25036e+05 3.13703e+04 -9.36652e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 3.79351e+00 1.98165e-04 DD step 2146499 load imb.: force 16.9% Step Time Lambda 2146500 42930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04582e+03 1.21886e+04 4.38155e+01 7.12773e+01 -9.16933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43550e+04 -1.52502e+04 -1.25949e+05 3.12190e+04 -9.47300e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 8.87985e+01 1.85854e-04 DD step 2146999 load imb.: force 21.9% Step Time Lambda 2147000 42940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07348e+03 1.22174e+04 2.67582e+01 6.28182e+01 -9.09268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50219e+04 -1.52891e+04 -1.25857e+05 3.11436e+04 -9.47138e+04 Temperature Pressure (bar) Constr. rmsd 2.97903e+02 4.53139e+01 1.96993e-04 DD step 2147499 load imb.: force 19.4% Step Time Lambda 2147500 42950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98965e+03 1.24742e+04 2.17131e+01 5.29765e+01 -9.11319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53750e+04 -1.54470e+04 -1.26415e+05 3.08707e+04 -9.55447e+04 Temperature Pressure (bar) Constr. rmsd 2.95293e+02 -2.63258e+01 1.93138e-04 DD step 2147999 load imb.: force 19.9% Step Time Lambda 2148000 42960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04092e+03 1.20062e+04 2.64667e+01 9.23924e+01 -9.11568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45094e+04 -1.52466e+04 -1.25747e+05 3.14448e+04 -9.43021e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 9.21384e+01 2.08079e-04 DD step 2148499 load imb.: force 20.3% Step Time Lambda 2148500 42970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17828e+03 1.23352e+04 3.10209e+01 5.24662e+01 -9.12149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47663e+04 -1.54589e+04 -1.25843e+05 3.15047e+04 -9.43384e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 -2.62405e+01 2.05033e-04 DD step 2148999 load imb.: force 20.3% Step Time Lambda 2149000 42980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11912e+03 1.23478e+04 3.81927e+01 7.32868e+01 -9.06565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51226e+04 -1.53094e+04 -1.25510e+05 3.18603e+04 -9.36498e+04 Temperature Pressure (bar) Constr. rmsd 3.04759e+02 1.53646e+01 1.98075e-04 DD step 2149499 load imb.: force 16.7% Step Time Lambda 2149500 42990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08754e+03 1.23718e+04 2.94896e+01 7.92618e+01 -9.14695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49754e+04 -1.53303e+04 -1.26207e+05 3.11546e+04 -9.50526e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 7.58571e+01 2.01726e-04 DD step 2149999 load imb.: force 17.9% Step Time Lambda 2150000 43000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01636e+03 1.22656e+04 3.41906e+01 6.11183e+01 -9.09917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49703e+04 -1.52693e+04 -1.25854e+05 3.13654e+04 -9.44887e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 4.30786e+01 1.94921e-04 DD step 2150499 load imb.: force 18.2% Step Time Lambda 2150500 43010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15818e+03 1.24575e+04 4.26729e+01 5.11968e+01 -9.14231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48824e+04 -1.54306e+04 -1.26027e+05 3.05757e+04 -9.54509e+04 Temperature Pressure (bar) Constr. rmsd 2.92472e+02 6.13144e+01 1.74854e-04 DD step 2150999 load imb.: force 20.7% Step Time Lambda 2151000 43020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94339e+03 1.22511e+04 2.27981e+01 6.91002e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47973e+04 -1.52199e+04 -1.25836e+05 3.16891e+04 -9.41470e+04 Temperature Pressure (bar) Constr. rmsd 3.03122e+02 -5.17576e+01 2.04412e-04 DD step 2151499 load imb.: force 20.5% Step Time Lambda 2151500 43030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11663e+03 1.20166e+04 1.88681e+01 4.50913e+01 -9.16687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49733e+04 -1.52296e+04 -1.26674e+05 3.16305e+04 -9.50440e+04 Temperature Pressure (bar) Constr. rmsd 3.02561e+02 5.26829e+01 1.91855e-04 DD step 2151999 load imb.: force 19.8% Step Time Lambda 2152000 43040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01604e+03 1.22257e+04 2.93378e+01 6.89323e+01 -9.11210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44310e+04 -1.52361e+04 -1.25448e+05 3.21384e+04 -9.33097e+04 Temperature Pressure (bar) Constr. rmsd 3.07420e+02 1.23662e+01 1.82198e-04 DD step 2152499 load imb.: force 18.6% Step Time Lambda 2152500 43050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07852e+03 1.23951e+04 1.93605e+01 5.79219e+01 -9.09732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51556e+04 -1.53423e+04 -1.25920e+05 3.13767e+04 -9.45434e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 7.77503e+00 2.05155e-04 DD step 2152999 load imb.: force 20.9% Step Time Lambda 2153000 43060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16046e+03 1.22770e+04 3.03149e+01 6.30535e+01 -9.15403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52444e+04 -1.52662e+04 -1.26520e+05 3.15698e+04 -9.49503e+04 Temperature Pressure (bar) Constr. rmsd 3.01981e+02 2.85118e+01 2.18425e-04 DD step 2153499 load imb.: force 19.8% Step Time Lambda 2153500 43070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12738e+03 1.20259e+04 3.71177e+01 6.86338e+01 -9.10221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39942e+04 -1.53790e+04 -1.25136e+05 3.10478e+04 -9.40885e+04 Temperature Pressure (bar) Constr. rmsd 2.96988e+02 -8.21330e+01 1.89933e-04 DD step 2153999 load imb.: force 20.5% Step Time Lambda 2154000 43080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03756e+03 1.23037e+04 1.76021e+01 5.05228e+01 -9.08493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48403e+04 -1.52810e+04 -1.25561e+05 3.11887e+04 -9.43725e+04 Temperature Pressure (bar) Constr. rmsd 2.98335e+02 -6.41220e+01 2.02477e-04 DD step 2154499 load imb.: force 16.2% Step Time Lambda 2154500 43090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89115e+03 1.23617e+04 2.18745e+01 5.65178e+01 -9.11306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46376e+04 -1.53180e+04 -1.25755e+05 3.10569e+04 -9.46981e+04 Temperature Pressure (bar) Constr. rmsd 2.97075e+02 -8.58853e+01 1.95358e-04 DD step 2154999 load imb.: force 19.7% Step Time Lambda 2155000 43100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11107e+03 1.21472e+04 3.79862e+01 5.30597e+01 -9.07974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55604e+04 -1.53696e+04 -1.26378e+05 3.13351e+04 -9.50431e+04 Temperature Pressure (bar) Constr. rmsd 2.99735e+02 -2.60727e+00 2.08591e-04 DD step 2155499 load imb.: force 19.9% Step Time Lambda 2155500 43110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01839e+03 1.19362e+04 3.34339e+01 5.40437e+01 -9.12931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42654e+04 -1.51448e+04 -1.25661e+05 3.13317e+04 -9.43295e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 -3.88819e+01 1.83843e-04 DD step 2155999 load imb.: force 19.3% Step Time Lambda 2156000 43120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06147e+03 1.21963e+04 2.47974e+01 7.72987e+01 -9.08484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51854e+04 -1.53762e+04 -1.26050e+05 3.16289e+04 -9.44211e+04 Temperature Pressure (bar) Constr. rmsd 3.02546e+02 1.34862e+01 1.90797e-04 DD step 2156499 load imb.: force 22.0% Step Time Lambda 2156500 43130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12309e+03 1.20514e+04 2.60683e+01 6.38706e+01 -9.16045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45769e+04 -1.51695e+04 -1.26087e+05 3.15802e+04 -9.45064e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 -9.28710e+01 1.92818e-04 DD step 2156999 load imb.: force 17.4% Step Time Lambda 2157000 43140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78654e+03 1.21487e+04 3.59659e+01 6.08586e+01 -9.13317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51849e+04 -1.51286e+04 -1.26613e+05 3.07840e+04 -9.58291e+04 Temperature Pressure (bar) Constr. rmsd 2.94464e+02 1.07453e+02 2.00028e-04 DD step 2157499 load imb.: force 20.8% Step Time Lambda 2157500 43150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08465e+03 1.23078e+04 3.15460e+01 8.15487e+01 -9.09277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55670e+04 -1.53043e+04 -1.26293e+05 3.15548e+04 -9.47386e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 -9.29224e+00 1.88262e-04 DD step 2157999 load imb.: force 21.0% Step Time Lambda 2158000 43160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11660e+03 1.24592e+04 2.67500e+01 7.28672e+01 -9.10187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49943e+04 -1.54329e+04 -1.25771e+05 3.17467e+04 -9.40239e+04 Temperature Pressure (bar) Constr. rmsd 3.03673e+02 2.44314e+01 2.00901e-04 DD step 2158499 load imb.: force 21.3% Step Time Lambda 2158500 43170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94138e+03 1.22541e+04 3.02499e+01 8.43338e+01 -9.14207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46657e+04 -1.53056e+04 -1.26082e+05 3.17648e+04 -9.43171e+04 Temperature Pressure (bar) Constr. rmsd 3.03846e+02 -7.13120e+01 1.82823e-04 DD step 2158999 load imb.: force 18.0% Step Time Lambda 2159000 43180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00916e+03 1.20876e+04 2.45235e+01 6.48982e+01 -9.10577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46593e+04 -1.51216e+04 -1.25652e+05 3.16364e+04 -9.40159e+04 Temperature Pressure (bar) Constr. rmsd 3.02618e+02 7.91078e+00 1.97492e-04 DD step 2159499 load imb.: force 21.0% Step Time Lambda 2159500 43190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08037e+03 1.22888e+04 1.96921e+01 4.73121e+01 -9.08427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49197e+04 -1.52691e+04 -1.25595e+05 3.15240e+04 -9.40714e+04 Temperature Pressure (bar) Constr. rmsd 3.01542e+02 6.95158e+01 2.10448e-04 DD step 2159999 load imb.: force 18.4% Step Time Lambda 2160000 43200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78792e+03 1.21788e+04 3.05818e+01 8.46000e+01 -9.11254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47188e+04 -1.52869e+04 -1.26049e+05 3.10497e+04 -9.49995e+04 Temperature Pressure (bar) Constr. rmsd 2.97005e+02 -9.99451e+01 1.87105e-04 DD step 2160499 load imb.: force 19.2% Step Time Lambda 2160500 43210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11507e+03 1.22122e+04 2.60293e+01 5.26930e+01 -9.11710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40686e+04 -1.51956e+04 -1.25029e+05 3.13310e+04 -9.36981e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 -5.86209e+01 1.99858e-04 DD step 2160999 load imb.: force 21.3% Step Time Lambda 2161000 43220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14489e+03 1.22790e+04 3.01345e+01 3.72353e+01 -9.13115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51215e+04 -1.52352e+04 -1.26177e+05 3.15249e+04 -9.46520e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 -4.68071e+00 2.07485e-04 DD step 2161499 load imb.: force 17.9% Step Time Lambda 2161500 43230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04100e+03 1.21009e+04 2.45231e+01 4.80282e+01 -9.09570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47848e+04 -1.51506e+04 -1.25678e+05 3.07731e+04 -9.49048e+04 Temperature Pressure (bar) Constr. rmsd 2.94360e+02 9.05579e+01 1.76115e-04 DD step 2161999 load imb.: force 19.1% Step Time Lambda 2162000 43240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16305e+03 1.24131e+04 2.37263e+01 4.18789e+01 -9.14802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43992e+04 -1.54802e+04 -1.25718e+05 3.15256e+04 -9.41923e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 1.03816e+02 1.98330e-04 DD step 2162499 load imb.: force 21.1% Step Time Lambda 2162500 43250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08253e+03 1.22422e+04 3.15465e+01 4.76316e+01 -9.13197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51336e+04 -1.54216e+04 -1.26471e+05 3.14430e+04 -9.50279e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 4.08752e+01 1.95533e-04 DD step 2162999 load imb.: force 22.8% Step Time Lambda 2163000 43260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96672e+03 1.21387e+04 1.85612e+01 5.68454e+01 -9.05623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49778e+04 -1.53123e+04 -1.25672e+05 3.15364e+04 -9.41352e+04 Temperature Pressure (bar) Constr. rmsd 3.01661e+02 -1.05987e+01 2.00508e-04 DD step 2163499 load imb.: force 24.5% Step Time Lambda 2163500 43270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12129e+03 1.22622e+04 1.74454e+01 4.91542e+01 -9.17329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49190e+04 -1.53325e+04 -1.26534e+05 3.13398e+04 -9.51944e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 -7.99318e+01 1.87031e-04 DD step 2163999 load imb.: force 19.3% Step Time Lambda 2164000 43280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94431e+03 1.22296e+04 3.84459e+01 4.84721e+01 -9.13653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50212e+04 -1.52392e+04 -1.26365e+05 3.11768e+04 -9.51880e+04 Temperature Pressure (bar) Constr. rmsd 2.98221e+02 -7.09744e+01 1.82964e-04 DD step 2164499 load imb.: force 20.1% Step Time Lambda 2164500 43290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18125e+03 1.20555e+04 3.55629e+01 5.00375e+01 -9.12549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44716e+04 -1.51464e+04 -1.25551e+05 3.16946e+04 -9.38560e+04 Temperature Pressure (bar) Constr. rmsd 3.03174e+02 -2.87872e+01 2.02548e-04 DD step 2164999 load imb.: force 20.3% Step Time Lambda 2165000 43300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04005e+03 1.21718e+04 2.65715e+01 4.48216e+01 -9.17005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44660e+04 -1.51597e+04 -1.26043e+05 3.15356e+04 -9.45073e+04 Temperature Pressure (bar) Constr. rmsd 3.01653e+02 -2.65341e+01 1.96384e-04 DD step 2165499 load imb.: force 22.8% Step Time Lambda 2165500 43310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00137e+03 1.24262e+04 4.41088e+01 5.31836e+01 -9.10424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52304e+04 -1.53990e+04 -1.26147e+05 3.14377e+04 -9.47092e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 4.34340e+01 1.93785e-04 DD step 2165999 load imb.: force 18.5% Step Time Lambda 2166000 43320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94815e+03 1.23113e+04 2.86118e+01 4.05424e+01 -9.06355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49424e+04 -1.52652e+04 -1.25514e+05 3.09441e+04 -9.45704e+04 Temperature Pressure (bar) Constr. rmsd 2.95996e+02 -7.90013e+01 1.87949e-04 DD step 2166499 load imb.: force 18.7% Step Time Lambda 2166500 43330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22302e+03 1.20930e+04 3.62405e+01 6.31522e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45705e+04 -1.51795e+04 -1.25592e+05 3.15580e+04 -9.40339e+04 Temperature Pressure (bar) Constr. rmsd 3.01867e+02 -3.05054e+01 2.08310e-04 DD step 2166999 load imb.: force 20.6% Step Time Lambda 2167000 43340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01976e+03 1.22421e+04 2.72457e+01 9.90379e+01 -9.11980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54493e+04 -1.53843e+04 -1.26643e+05 3.13774e+04 -9.52660e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 5.43095e+01 1.98839e-04 DD step 2167499 load imb.: force 17.5% Step Time Lambda 2167500 43350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14914e+03 1.23095e+04 2.62137e+01 6.23559e+01 -9.09720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52001e+04 -1.53178e+04 -1.25943e+05 3.13643e+04 -9.45784e+04 Temperature Pressure (bar) Constr. rmsd 3.00015e+02 2.92460e+01 1.95435e-04 DD step 2167999 load imb.: force 19.1% Step Time Lambda 2168000 43360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02810e+03 1.23010e+04 3.16386e+01 4.81651e+01 -9.12987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45908e+04 -1.52930e+04 -1.25774e+05 3.14313e+04 -9.43423e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 2.96026e+01 1.96575e-04 DD step 2168499 load imb.: force 23.2% Step Time Lambda 2168500 43370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11570e+03 1.22154e+04 2.89455e+01 4.69927e+01 -9.15779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43917e+04 -1.51165e+04 -1.25679e+05 3.10732e+04 -9.46058e+04 Temperature Pressure (bar) Constr. rmsd 2.97231e+02 3.87909e+01 1.94183e-04 DD step 2168999 load imb.: force 19.0% Step Time Lambda 2169000 43380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13850e+03 1.24334e+04 1.82003e+01 5.56109e+01 -9.08841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53487e+04 -1.54444e+04 -1.26031e+05 3.18962e+04 -9.41352e+04 Temperature Pressure (bar) Constr. rmsd 3.05103e+02 4.08956e+01 2.03786e-04 DD step 2169499 load imb.: force 19.3% Step Time Lambda 2169500 43390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96685e+03 1.22704e+04 1.40139e+01 4.57441e+01 -9.09795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51768e+04 -1.52953e+04 -1.26155e+05 3.08518e+04 -9.53028e+04 Temperature Pressure (bar) Constr. rmsd 2.95113e+02 3.88616e+01 1.82923e-04 DD step 2169999 load imb.: force 21.2% Step Time Lambda 2170000 43400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11720e+03 1.21330e+04 2.62672e+01 7.39261e+01 -9.14044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47836e+04 -1.53813e+04 -1.26219e+05 3.11844e+04 -9.50345e+04 Temperature Pressure (bar) Constr. rmsd 2.98294e+02 -2.66328e+01 1.92894e-04 DD step 2170499 load imb.: force 23.4% Step Time Lambda 2170500 43410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15404e+03 1.21930e+04 2.66495e+01 5.75186e+01 -9.18119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49206e+04 -1.52253e+04 -1.26527e+05 3.17902e+04 -9.47364e+04 Temperature Pressure (bar) Constr. rmsd 3.04089e+02 -2.38953e+01 1.89718e-04 DD step 2170999 load imb.: force 23.0% Step Time Lambda 2171000 43420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04419e+03 1.23599e+04 3.31640e+01 6.42859e+01 -9.08090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50307e+04 -1.53680e+04 -1.25706e+05 3.12252e+04 -9.44810e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 -6.43277e+01 1.88238e-04 DD step 2171499 load imb.: force 21.1% Step Time Lambda 2171500 43430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13099e+03 1.23833e+04 2.54505e+01 7.17489e+01 -9.11320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51372e+04 -1.54364e+04 -1.26094e+05 3.15691e+04 -9.45251e+04 Temperature Pressure (bar) Constr. rmsd 3.01974e+02 -7.24500e+01 1.93467e-04 DD step 2171999 load imb.: force 19.9% Step Time Lambda 2172000 43440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06737e+03 1.22205e+04 2.27206e+01 7.18127e+01 -9.11900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48385e+04 -1.52566e+04 -1.25903e+05 3.13529e+04 -9.45497e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 -2.79174e+00 1.87048e-04 DD step 2172499 load imb.: force 19.2% Step Time Lambda 2172500 43450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07137e+03 1.22822e+04 2.21145e+01 5.97405e+01 -9.10180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49363e+04 -1.52873e+04 -1.25806e+05 3.14953e+04 -9.43111e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 -4.28736e+00 2.01526e-04 DD step 2172999 load imb.: force 20.8% Step Time Lambda 2173000 43460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92352e+03 1.23707e+04 3.62374e+01 4.19743e+01 -9.10225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47759e+04 -1.54099e+04 -1.25836e+05 3.11510e+04 -9.46849e+04 Temperature Pressure (bar) Constr. rmsd 2.97974e+02 -4.70166e+01 1.93446e-04 DD step 2173499 load imb.: force 23.8% Step Time Lambda 2173500 43470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21570e+03 1.21754e+04 3.64042e+01 5.26318e+01 -9.11328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44280e+04 -1.53094e+04 -1.25390e+05 3.12057e+04 -9.41843e+04 Temperature Pressure (bar) Constr. rmsd 2.98498e+02 -5.70163e+00 1.89508e-04 DD step 2173999 load imb.: force 19.2% Step Time Lambda 2174000 43480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22010e+03 1.21603e+04 2.86152e+01 6.39374e+01 -9.13084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49777e+04 -1.51541e+04 -1.25967e+05 3.12239e+04 -9.47433e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 1.19229e+02 1.87787e-04 DD step 2174499 load imb.: force 21.7% Step Time Lambda 2174500 43490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28016e+03 1.20993e+04 4.19048e+01 5.69031e+01 -9.13181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44165e+04 -1.52152e+04 -1.25472e+05 3.15065e+04 -9.39651e+04 Temperature Pressure (bar) Constr. rmsd 3.01375e+02 5.08833e+01 1.96071e-04 DD step 2174999 load imb.: force 21.6% Step Time Lambda 2175000 43500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23970e+03 1.22509e+04 3.07519e+01 6.12318e+01 -9.08257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44699e+04 -1.52698e+04 -1.24983e+05 3.12438e+04 -9.37391e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 5.55033e+01 1.83330e-04 DD step 2175499 load imb.: force 22.5% Step Time Lambda 2175500 43510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93577e+03 1.19009e+04 3.14226e+01 7.08841e+01 -9.17711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43066e+04 -1.50434e+04 -1.26182e+05 3.14638e+04 -9.47183e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 8.76153e+00 2.08511e-04 DD step 2175999 load imb.: force 18.4% Step Time Lambda 2176000 43520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12316e+03 1.21849e+04 2.13197e+01 5.96283e+01 -9.12334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47354e+04 -1.52017e+04 -1.25782e+05 3.11812e+04 -9.46004e+04 Temperature Pressure (bar) Constr. rmsd 2.98263e+02 -9.64682e+01 2.05127e-04 DD step 2176499 load imb.: force 23.7% Step Time Lambda 2176500 43530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10976e+03 1.22577e+04 4.62232e+01 5.30310e+01 -9.11298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51267e+04 -1.52219e+04 -1.26012e+05 3.14322e+04 -9.45795e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 8.95859e+01 2.00818e-04 DD step 2176999 load imb.: force 19.9% Step Time Lambda 2177000 43540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92514e+03 1.21933e+04 2.86347e+01 4.99082e+01 -9.12322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50129e+04 -1.51508e+04 -1.26199e+05 3.14907e+04 -9.47082e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 5.61586e+01 1.91774e-04 DD step 2177499 load imb.: force 19.9% Step Time Lambda 2177500 43550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95178e+03 1.20713e+04 3.91708e+01 4.31631e+01 -9.09761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46564e+04 -1.50118e+04 -1.25539e+05 3.17576e+04 -9.37814e+04 Temperature Pressure (bar) Constr. rmsd 3.03777e+02 2.37331e+01 1.89656e-04 DD step 2177999 load imb.: force 18.8% Step Time Lambda 2178000 43560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96986e+03 1.21045e+04 6.05311e+01 6.42771e+01 -9.11100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45092e+04 -1.52361e+04 -1.25656e+05 3.14224e+04 -9.42337e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 5.82203e+00 1.91007e-04 DD step 2178499 load imb.: force 19.2% Step Time Lambda 2178500 43570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17698e+03 1.24131e+04 2.89360e+01 8.66265e+01 -9.12094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48653e+04 -1.52398e+04 -1.25609e+05 3.10825e+04 -9.45264e+04 Temperature Pressure (bar) Constr. rmsd 2.97319e+02 3.77618e+01 1.91139e-04 DD step 2178999 load imb.: force 19.7% Step Time Lambda 2179000 43580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08857e+03 1.21347e+04 4.06900e+01 6.37087e+01 -9.08909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48393e+04 -1.52934e+04 -1.25696e+05 3.10989e+04 -9.45970e+04 Temperature Pressure (bar) Constr. rmsd 2.97477e+02 -3.51691e+01 1.93160e-04 DD step 2179499 load imb.: force 20.3% Step Time Lambda 2179500 43590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13518e+03 1.22590e+04 2.80350e+01 6.29819e+01 -9.17272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47079e+04 -1.52748e+04 -1.26225e+05 3.13280e+04 -9.48967e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 -4.09823e+01 1.89741e-04 DD step 2179999 load imb.: force 23.6% Step Time Lambda 2180000 43600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90966e+03 1.20872e+04 2.98506e+01 6.84863e+01 -9.13548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43376e+04 -1.51581e+04 -1.25755e+05 3.13321e+04 -9.44231e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 -4.33138e+01 1.89862e-04 DD step 2180499 load imb.: force 21.8% Step Time Lambda 2180500 43610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96519e+03 1.24108e+04 2.44989e+01 5.25084e+01 -9.10788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56351e+04 -1.54088e+04 -1.26670e+05 3.16756e+04 -9.49941e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 1.29170e+02 1.94282e-04 DD step 2180999 load imb.: force 26.7% Step Time Lambda 2181000 43620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87905e+03 1.24208e+04 1.96360e+01 6.37821e+01 -9.10529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50932e+04 -1.53489e+04 -1.26112e+05 3.11879e+04 -9.49238e+04 Temperature Pressure (bar) Constr. rmsd 2.98328e+02 8.08682e+01 1.93621e-04 DD step 2181499 load imb.: force 20.3% Step Time Lambda 2181500 43630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04070e+03 1.22382e+04 3.01073e+01 5.19917e+01 -9.11273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48601e+04 -1.52599e+04 -1.25886e+05 3.12328e+04 -9.46534e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 4.62607e+01 1.90848e-04 DD step 2181999 load imb.: force 19.6% Step Time Lambda 2182000 43640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12574e+03 1.23227e+04 2.21419e+01 7.59326e+01 -9.11569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46347e+04 -1.52061e+04 -1.25451e+05 3.12608e+04 -9.41904e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 -2.96270e+01 1.92299e-04 DD step 2182499 load imb.: force 22.0% Step Time Lambda 2182500 43650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10287e+03 1.23923e+04 1.76332e+01 7.58650e+01 -9.15186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46917e+04 -1.53407e+04 -1.25962e+05 3.20811e+04 -9.38812e+04 Temperature Pressure (bar) Constr. rmsd 3.06871e+02 1.26814e+02 2.07858e-04 DD step 2182999 load imb.: force 23.0% Step Time Lambda 2183000 43660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05604e+03 1.22780e+04 2.78341e+01 6.06516e+01 -9.16898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48657e+04 -1.53119e+04 -1.26445e+05 3.12829e+04 -9.51620e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 9.72997e+01 1.88486e-04 DD step 2183499 load imb.: force 19.4% Step Time Lambda 2183500 43670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11569e+03 1.24870e+04 3.03987e+01 5.22862e+01 -9.09537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48161e+04 -1.51856e+04 -1.25270e+05 3.09358e+04 -9.43343e+04 Temperature Pressure (bar) Constr. rmsd 2.95916e+02 -6.09474e+01 1.95052e-04 DD step 2183999 load imb.: force 22.5% Step Time Lambda 2184000 43680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05003e+03 1.24054e+04 2.02794e+01 6.21883e+01 -9.10195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47135e+04 -1.53477e+04 -1.25543e+05 3.12541e+04 -9.42887e+04 Temperature Pressure (bar) Constr. rmsd 2.98961e+02 -1.14079e+02 1.89114e-04 DD step 2184499 load imb.: force 19.6% Step Time Lambda 2184500 43690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04038e+03 1.20708e+04 2.02804e+01 6.10410e+01 -9.14811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47787e+04 -1.51198e+04 -1.26187e+05 3.14753e+04 -9.47118e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 9.75005e+01 1.94416e-04 DD step 2184999 load imb.: force 20.9% Step Time Lambda 2185000 43700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05979e+03 1.24750e+04 2.00332e+01 8.14168e+01 -9.02820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49774e+04 -1.53320e+04 -1.24955e+05 3.14546e+04 -9.35006e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 -9.63206e+01 2.02186e-04 DD step 2185499 load imb.: force 20.3% Step Time Lambda 2185500 43710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86595e+03 1.23675e+04 2.07555e+01 5.95091e+01 -9.12085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49404e+04 -1.52801e+04 -1.26115e+05 3.13656e+04 -9.47497e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 2.62993e+01 1.89199e-04 DD step 2185999 load imb.: force 23.6% Step Time Lambda 2186000 43720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94228e+03 1.21821e+04 1.73142e+01 6.35584e+01 -9.07345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45040e+04 -1.51726e+04 -1.25206e+05 3.12782e+04 -9.39277e+04 Temperature Pressure (bar) Constr. rmsd 2.99192e+02 -1.03053e+01 1.91733e-04 DD step 2186499 load imb.: force 21.4% Step Time Lambda 2186500 43730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04840e+03 1.23444e+04 1.51352e+01 6.58556e+01 -9.11815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48629e+04 -1.53003e+04 -1.25871e+05 3.12073e+04 -9.46636e+04 Temperature Pressure (bar) Constr. rmsd 2.98513e+02 2.18412e+01 1.87972e-04 DD step 2186999 load imb.: force 23.0% Step Time Lambda 2187000 43740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11785e+03 1.23663e+04 3.46244e+01 5.97893e+01 -9.06044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53042e+04 -1.53290e+04 -1.25659e+05 3.11168e+04 -9.45422e+04 Temperature Pressure (bar) Constr. rmsd 2.97647e+02 1.36544e+01 1.93857e-04 DD step 2187499 load imb.: force 20.3% Step Time Lambda 2187500 43750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19062e+03 1.22356e+04 4.19247e+01 5.53693e+01 -9.06636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53500e+04 -1.52981e+04 -1.25788e+05 3.12560e+04 -9.45321e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 7.81319e+01 1.95331e-04 DD step 2187999 load imb.: force 20.6% Step Time Lambda 2188000 43760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22330e+03 1.21784e+04 2.82029e+01 5.16530e+01 -9.05592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45708e+04 -1.53452e+04 -1.24994e+05 3.12967e+04 -9.36969e+04 Temperature Pressure (bar) Constr. rmsd 2.99368e+02 -4.95094e+01 1.86677e-04 DD step 2188499 load imb.: force 18.3% Step Time Lambda 2188500 43770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09041e+03 1.24434e+04 2.04802e+01 6.73371e+01 -9.06583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51708e+04 -1.53623e+04 -1.25570e+05 3.13787e+04 -9.41909e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 9.10749e+01 1.98891e-04 DD step 2188999 load imb.: force 18.6% Step Time Lambda 2189000 43780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18471e+03 1.22367e+04 1.30804e+01 5.30666e+01 -9.09913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51699e+04 -1.52679e+04 -1.25942e+05 3.17048e+04 -9.42368e+04 Temperature Pressure (bar) Constr. rmsd 3.03272e+02 -4.28075e+00 1.90377e-04 DD step 2189499 load imb.: force 20.9% Step Time Lambda 2189500 43790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94178e+03 1.25667e+04 2.42495e+01 6.41642e+01 -9.10294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47531e+04 -1.53334e+04 -1.25519e+05 3.17500e+04 -9.37690e+04 Temperature Pressure (bar) Constr. rmsd 3.03704e+02 -3.75229e+01 2.01092e-04 DD step 2189999 load imb.: force 18.2% Step Time Lambda 2190000 43800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21535e+03 1.23096e+04 2.93808e+01 5.46851e+01 -9.10399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44916e+04 -1.53018e+04 -1.25224e+05 3.12788e+04 -9.39454e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 -9.13289e+01 1.92376e-04 DD step 2190499 load imb.: force 21.9% Step Time Lambda 2190500 43810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23841e+03 1.23362e+04 2.69641e+01 4.02373e+01 -9.13412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43530e+04 -1.52928e+04 -1.25345e+05 3.12016e+04 -9.41436e+04 Temperature Pressure (bar) Constr. rmsd 2.98459e+02 3.67629e+01 1.95639e-04 DD step 2190999 load imb.: force 18.4% Step Time Lambda 2191000 43820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07240e+03 1.22955e+04 2.53665e+01 7.13808e+01 -9.10630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53655e+04 -1.53909e+04 -1.26355e+05 3.12653e+04 -9.50894e+04 Temperature Pressure (bar) Constr. rmsd 2.99068e+02 5.83104e+01 1.81696e-04 DD step 2191499 load imb.: force 20.9% Step Time Lambda 2191500 43830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04409e+03 1.23576e+04 3.15445e+01 4.93510e+01 -9.13481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56007e+04 -1.54474e+04 -1.26914e+05 3.14728e+04 -9.54408e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 -4.32793e+01 2.06966e-04 DD step 2191999 load imb.: force 19.6% Step Time Lambda 2192000 43840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99465e+03 1.21737e+04 4.79305e+01 5.66095e+01 -9.17021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47116e+04 -1.52011e+04 -1.26342e+05 3.14437e+04 -9.48983e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 4.11485e+01 1.97322e-04 DD step 2192499 load imb.: force 23.1% Step Time Lambda 2192500 43850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02315e+03 1.23011e+04 4.84352e+01 4.91674e+01 -9.13369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43769e+04 -1.52731e+04 -1.25565e+05 3.16373e+04 -9.39278e+04 Temperature Pressure (bar) Constr. rmsd 3.02626e+02 4.05932e+01 1.96678e-04 DD step 2192999 load imb.: force 18.3% Step Time Lambda 2193000 43860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01478e+03 1.26218e+04 2.04625e+01 5.30798e+01 -9.14091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50951e+04 -1.53599e+04 -1.26154e+05 3.16241e+04 -9.45300e+04 Temperature Pressure (bar) Constr. rmsd 3.02500e+02 -7.84363e+01 2.00295e-04 DD step 2193499 load imb.: force 18.6% Step Time Lambda 2193500 43870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12320e+03 1.20544e+04 3.03766e+01 5.79407e+01 -9.13735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41790e+04 -1.53792e+04 -1.25666e+05 3.14375e+04 -9.42284e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 -2.17599e+01 2.06339e-04 DD step 2193999 load imb.: force 19.7% Step Time Lambda 2194000 43880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11694e+03 1.21085e+04 3.59690e+01 6.70122e+01 -9.13862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50487e+04 -1.51570e+04 -1.26264e+05 3.16815e+04 -9.45820e+04 Temperature Pressure (bar) Constr. rmsd 3.03049e+02 9.96770e+01 2.06221e-04 DD step 2194499 load imb.: force 19.3% Step Time Lambda 2194500 43890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18200e+03 1.24239e+04 2.50998e+01 5.53827e+01 -9.15814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53692e+04 -1.53347e+04 -1.26599e+05 3.13019e+04 -9.52971e+04 Temperature Pressure (bar) Constr. rmsd 2.99418e+02 -2.13458e+01 1.92419e-04 DD step 2194999 load imb.: force 19.6% Step Time Lambda 2195000 43900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01017e+03 1.23215e+04 3.50061e+01 7.01553e+01 -9.03569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50823e+04 -1.53567e+04 -1.25359e+05 3.12671e+04 -9.40921e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 -3.83495e+01 2.03435e-04 DD step 2195499 load imb.: force 19.3% Step Time Lambda 2195500 43910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23080e+03 1.22681e+04 3.25654e+01 5.81263e+01 -9.09263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49511e+04 -1.53447e+04 -1.25633e+05 3.17445e+04 -9.38880e+04 Temperature Pressure (bar) Constr. rmsd 3.03652e+02 3.29880e+00 1.98607e-04 DD step 2195999 load imb.: force 18.3% Step Time Lambda 2196000 43920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05254e+03 1.23101e+04 2.61761e+01 6.34491e+01 -9.08992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46595e+04 -1.52109e+04 -1.25317e+05 3.15676e+04 -9.37496e+04 Temperature Pressure (bar) Constr. rmsd 3.01960e+02 8.59014e+01 1.95436e-04 DD step 2196499 load imb.: force 23.9% Step Time Lambda 2196500 43930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02163e+03 1.21762e+04 4.79232e+01 5.03463e+01 -9.10573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47196e+04 -1.51773e+04 -1.25658e+05 3.15343e+04 -9.41238e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 -8.67975e+00 1.96473e-04 DD step 2196999 load imb.: force 24.4% Step Time Lambda 2197000 43940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30642e+03 1.21740e+04 4.09134e+01 6.87272e+01 -9.18653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45048e+04 -1.53263e+04 -1.26106e+05 3.15825e+04 -9.45239e+04 Temperature Pressure (bar) Constr. rmsd 3.02102e+02 4.76200e+01 1.93904e-04 DD step 2197499 load imb.: force 19.2% Step Time Lambda 2197500 43950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22249e+03 1.24634e+04 2.22831e+01 7.29497e+01 -9.15777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51329e+04 -1.53827e+04 -1.26312e+05 3.15282e+04 -9.47839e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 -2.12891e+01 1.95757e-04 DD step 2197999 load imb.: force 22.3% Step Time Lambda 2198000 43960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16396e+03 1.20794e+04 2.59972e+01 6.40119e+01 -9.16345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39715e+04 -1.52567e+04 -1.25529e+05 3.16501e+04 -9.38793e+04 Temperature Pressure (bar) Constr. rmsd 3.02749e+02 8.14976e+01 1.94441e-04 DD step 2198499 load imb.: force 20.7% Step Time Lambda 2198500 43970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10766e+03 1.23031e+04 4.35272e+01 7.89397e+01 -9.08324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47871e+04 -1.52503e+04 -1.25337e+05 3.15201e+04 -9.38165e+04 Temperature Pressure (bar) Constr. rmsd 3.01505e+02 4.58328e+01 1.99446e-04 DD step 2198999 load imb.: force 19.5% Step Time Lambda 2199000 43980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17336e+03 1.21394e+04 3.03866e+01 9.74728e+01 -9.05946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49752e+04 -1.51409e+04 -1.25270e+05 3.12155e+04 -9.40546e+04 Temperature Pressure (bar) Constr. rmsd 2.98592e+02 -6.59762e+01 1.94078e-04 DD step 2199499 load imb.: force 21.6% Step Time Lambda 2199500 43990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99290e+03 1.22732e+04 2.38373e+01 6.09234e+01 -9.14069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48646e+04 -1.51479e+04 -1.26069e+05 3.13211e+04 -9.47476e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 1.19019e+02 2.06865e-04 DD step 2199999 load imb.: force 21.2% Step Time Lambda 2200000 44000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95113e+03 1.23846e+04 3.33622e+01 5.26931e+01 -9.10459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45683e+04 -1.52163e+04 -1.25409e+05 3.16731e+04 -9.37357e+04 Temperature Pressure (bar) Constr. rmsd 3.02969e+02 -1.33093e+01 1.94456e-04 DD step 2200499 load imb.: force 18.7% Step Time Lambda 2200500 44010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97833e+03 1.23753e+04 2.78334e+01 5.51758e+01 -9.08804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49590e+04 -1.51969e+04 -1.25600e+05 3.13520e+04 -9.42477e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 -6.95686e+01 1.97587e-04 DD step 2200999 load imb.: force 19.8% Step Time Lambda 2201000 44020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13418e+03 1.21689e+04 3.27581e+01 5.79221e+01 -9.13678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47395e+04 -1.51315e+04 -1.25845e+05 3.18415e+04 -9.40035e+04 Temperature Pressure (bar) Constr. rmsd 3.04579e+02 -1.30649e+01 1.94506e-04 DD step 2201499 load imb.: force 20.3% Step Time Lambda 2201500 44030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15677e+03 1.23676e+04 2.58530e+01 5.52892e+01 -9.15028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46290e+04 -1.52477e+04 -1.25774e+05 3.07737e+04 -9.50003e+04 Temperature Pressure (bar) Constr. rmsd 2.94366e+02 -4.23764e+01 1.87746e-04 DD step 2201999 load imb.: force 18.3% Step Time Lambda 2202000 44040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00019e+03 1.20845e+04 4.03385e+01 6.77801e+01 -9.12594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47025e+04 -1.50988e+04 -1.25868e+05 3.13866e+04 -9.44814e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 1.85210e+01 1.93622e-04 DD step 2202499 load imb.: force 19.6% Step Time Lambda 2202500 44050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15394e+03 1.20376e+04 2.55122e+01 6.89150e+01 -9.13778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50317e+04 -1.51696e+04 -1.26293e+05 3.10020e+04 -9.52912e+04 Temperature Pressure (bar) Constr. rmsd 2.96549e+02 -7.39977e+01 1.92220e-04 DD step 2202999 load imb.: force 20.3% Step Time Lambda 2203000 44060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81655e+03 1.21481e+04 2.60560e+01 4.82487e+01 -9.12129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48914e+04 -1.51247e+04 -1.26190e+05 3.14020e+04 -9.47880e+04 Temperature Pressure (bar) Constr. rmsd 3.00376e+02 5.62153e+00 1.94061e-04 DD step 2203499 load imb.: force 21.0% Step Time Lambda 2203500 44070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21386e+03 1.22880e+04 3.15221e+01 5.68773e+01 -9.09233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48786e+04 -1.52096e+04 -1.25421e+05 3.14094e+04 -9.40118e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 6.20413e+01 1.94791e-04 DD step 2203999 load imb.: force 20.3% Step Time Lambda 2204000 44080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10344e+03 1.23434e+04 3.40239e+01 6.26359e+01 -9.06355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55604e+04 -1.52196e+04 -1.25872e+05 3.14810e+04 -9.43911e+04 Temperature Pressure (bar) Constr. rmsd 3.01131e+02 9.37312e+01 1.96633e-04 DD step 2204499 load imb.: force 18.9% Step Time Lambda 2204500 44090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11977e+03 1.19891e+04 2.13715e+01 5.16904e+01 -9.05950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46886e+04 -1.51293e+04 -1.25231e+05 3.14892e+04 -9.37417e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 2.68499e+01 2.02229e-04 DD step 2204999 load imb.: force 19.8% Step Time Lambda 2205000 44100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06827e+03 1.24506e+04 3.90512e+01 6.26678e+01 -9.13556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44508e+04 -1.52082e+04 -1.25394e+05 3.15410e+04 -9.38530e+04 Temperature Pressure (bar) Constr. rmsd 3.01705e+02 -7.29396e+01 2.15778e-04 DD step 2205499 load imb.: force 20.7% Step Time Lambda 2205500 44110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16216e+03 1.20748e+04 3.40618e+01 6.80123e+01 -9.12343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45832e+04 -1.53024e+04 -1.25781e+05 3.19442e+04 -9.38367e+04 Temperature Pressure (bar) Constr. rmsd 3.05562e+02 1.20037e+02 1.97369e-04 DD step 2205999 load imb.: force 21.9% Step Time Lambda 2206000 44120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12454e+03 1.21659e+04 1.59285e+01 5.28602e+01 -9.12435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45590e+04 -1.52548e+04 -1.25698e+05 3.16011e+04 -9.40969e+04 Temperature Pressure (bar) Constr. rmsd 3.02280e+02 2.85079e+01 2.02445e-04 DD step 2206499 load imb.: force 22.0% Step Time Lambda 2206500 44130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13798e+03 1.22527e+04 1.85331e+01 8.41969e+01 -9.14675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47736e+04 -1.53115e+04 -1.26059e+05 3.12465e+04 -9.48127e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 -8.05996e+01 1.86978e-04 DD step 2206999 load imb.: force 21.5% Step Time Lambda 2207000 44140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10033e+03 1.21439e+04 1.49690e+01 5.80089e+01 -9.17430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42702e+04 -1.52030e+04 -1.25899e+05 3.12467e+04 -9.46524e+04 Temperature Pressure (bar) Constr. rmsd 2.98890e+02 -6.36063e+01 1.95685e-04 DD step 2207499 load imb.: force 20.2% Step Time Lambda 2207500 44150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01226e+03 1.23379e+04 2.41560e+01 5.92741e+01 -9.13670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48274e+04 -1.53644e+04 -1.26125e+05 3.14782e+04 -9.46471e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 2.36848e+01 1.96612e-04 DD step 2207999 load imb.: force 19.1% Step Time Lambda 2208000 44160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96370e+03 1.21489e+04 4.27885e+01 5.29604e+01 -9.11718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44419e+04 -1.52272e+04 -1.25633e+05 3.19162e+04 -9.37164e+04 Temperature Pressure (bar) Constr. rmsd 3.05294e+02 3.34561e+01 1.98444e-04 DD step 2208499 load imb.: force 21.1% Step Time Lambda 2208500 44170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23011e+03 1.19750e+04 2.41083e+01 6.03252e+01 -9.14564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40517e+04 -1.50196e+04 -1.25238e+05 3.10984e+04 -9.41398e+04 Temperature Pressure (bar) Constr. rmsd 2.97471e+02 -5.28514e+01 1.92515e-04 DD step 2208999 load imb.: force 21.4% Step Time Lambda 2209000 44180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12322e+03 1.21936e+04 2.86998e+01 6.36356e+01 -9.10171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51338e+04 -1.52966e+04 -1.26038e+05 3.15312e+04 -9.45073e+04 Temperature Pressure (bar) Constr. rmsd 3.01611e+02 3.43085e+01 1.94448e-04 DD step 2209499 load imb.: force 21.9% Step Time Lambda 2209500 44190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13554e+03 1.22944e+04 3.54584e+01 5.03130e+01 -9.17210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46333e+04 -1.53212e+04 -1.26160e+05 3.09242e+04 -9.52355e+04 Temperature Pressure (bar) Constr. rmsd 2.95805e+02 -2.61125e+01 1.98016e-04 DD step 2209999 load imb.: force 18.6% Step Time Lambda 2210000 44200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17975e+03 1.21895e+04 4.63987e+01 7.44899e+01 -9.12433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48594e+04 -1.52641e+04 -1.25877e+05 3.14812e+04 -9.43953e+04 Temperature Pressure (bar) Constr. rmsd 3.01133e+02 -3.17181e+00 1.96894e-04 DD step 2210499 load imb.: force 17.8% Step Time Lambda 2210500 44210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10640e+03 1.19584e+04 3.44649e+01 6.79015e+01 -9.12597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44772e+04 -1.51105e+04 -1.25680e+05 3.15589e+04 -9.41214e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 -7.53628e+01 1.88637e-04 DD step 2210999 load imb.: force 23.5% Step Time Lambda 2211000 44220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92496e+03 1.19764e+04 4.25298e+01 6.88076e+01 -9.17069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44862e+04 -1.50502e+04 -1.26231e+05 3.14413e+04 -9.47893e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 3.39544e+01 2.06068e-04 DD step 2211499 load imb.: force 18.3% Step Time Lambda 2211500 44230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13828e+03 1.22762e+04 4.20379e+01 7.39190e+01 -9.13793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46175e+04 -1.53132e+04 -1.25780e+05 3.11824e+04 -9.45972e+04 Temperature Pressure (bar) Constr. rmsd 2.98275e+02 -2.74319e+01 2.14329e-04 DD step 2211999 load imb.: force 21.1% Step Time Lambda 2212000 44240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10497e+03 1.21996e+04 2.16202e+01 5.62096e+01 -9.14427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44902e+04 -1.52521e+04 -1.25803e+05 3.12237e+04 -9.45790e+04 Temperature Pressure (bar) Constr. rmsd 2.98670e+02 1.06673e+01 1.85800e-04 DD step 2212499 load imb.: force 18.7% Step Time Lambda 2212500 44250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15101e+03 1.21491e+04 3.91683e+01 6.40264e+01 -9.13973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40573e+04 -1.51444e+04 -1.25196e+05 3.11549e+04 -9.40408e+04 Temperature Pressure (bar) Constr. rmsd 2.98012e+02 -2.42218e+01 1.85491e-04 DD step 2212999 load imb.: force 19.4% Step Time Lambda 2213000 44260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22951e+03 1.22943e+04 2.10564e+01 4.86813e+01 -9.08737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47696e+04 -1.52225e+04 -1.25272e+05 3.11378e+04 -9.41345e+04 Temperature Pressure (bar) Constr. rmsd 2.97848e+02 2.04139e+01 1.97426e-04 DD step 2213499 load imb.: force 19.1% Step Time Lambda 2213500 44270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05167e+03 1.23995e+04 2.06674e+01 5.92695e+01 -9.13372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47759e+04 -1.52302e+04 -1.25812e+05 3.12848e+04 -9.45273e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 4.91184e+01 2.08542e-04 DD step 2213999 load imb.: force 18.8% Step Time Lambda 2214000 44280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20057e+03 1.24536e+04 3.12023e+01 6.05202e+01 -9.15797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52144e+04 -1.53565e+04 -1.26405e+05 3.14957e+04 -9.49090e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 -3.07826e+01 2.04010e-04 DD step 2214499 load imb.: force 21.7% Step Time Lambda 2214500 44290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08348e+03 1.22399e+04 2.14930e+01 7.24491e+01 -9.11785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45893e+04 -1.51964e+04 -1.25547e+05 3.11470e+04 -9.43998e+04 Temperature Pressure (bar) Constr. rmsd 2.97936e+02 -3.72420e+01 1.93128e-04 DD step 2214999 load imb.: force 23.5% Step Time Lambda 2215000 44300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00046e+03 1.21735e+04 4.13313e+01 7.76921e+01 -9.09954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43865e+04 -1.52611e+04 -1.25350e+05 3.11687e+04 -9.41813e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 -1.21942e+02 1.80084e-04 DD step 2215499 load imb.: force 24.1% Step Time Lambda 2215500 44310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08070e+03 1.20344e+04 2.68734e+01 7.39369e+01 -9.04771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46820e+04 -1.51183e+04 -1.25061e+05 3.14347e+04 -9.36268e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 1.50782e+02 1.90287e-04 DD step 2215999 load imb.: force 24.4% Step Time Lambda 2216000 44320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17526e+03 1.22676e+04 3.82932e+01 4.88419e+01 -9.13952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48684e+04 -1.52484e+04 -1.25982e+05 3.14765e+04 -9.45055e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 -1.27911e+00 1.88917e-04 DD step 2216499 load imb.: force 20.0% Step Time Lambda 2216500 44330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15642e+03 1.24062e+04 2.16684e+01 6.81124e+01 -9.09074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45738e+04 -1.54997e+04 -1.25328e+05 3.14120e+04 -9.39165e+04 Temperature Pressure (bar) Constr. rmsd 3.00471e+02 3.77423e+01 1.86818e-04 DD step 2216999 load imb.: force 19.7% Step Time Lambda 2217000 44340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08889e+03 1.24509e+04 3.20045e+01 4.70337e+01 -9.03892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50126e+04 -1.52885e+04 -1.25072e+05 3.12715e+04 -9.38000e+04 Temperature Pressure (bar) Constr. rmsd 2.99127e+02 2.15096e+01 2.09311e-04 DD step 2217499 load imb.: force 25.7% Step Time Lambda 2217500 44350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22739e+03 1.24327e+04 4.71158e+01 4.71016e+01 -9.04321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49739e+04 -1.53742e+04 -1.25026e+05 3.20544e+04 -9.29716e+04 Temperature Pressure (bar) Constr. rmsd 3.06616e+02 3.43884e+01 1.98010e-04 DD step 2217999 load imb.: force 21.4% Step Time Lambda 2218000 44360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15669e+03 1.24251e+04 3.68314e+01 8.78278e+01 -9.07624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51330e+04 -1.52764e+04 -1.25465e+05 3.13417e+04 -9.41237e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 2.43706e+01 1.85416e-04 DD step 2218499 load imb.: force 19.7% Step Time Lambda 2218500 44370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15253e+03 1.23107e+04 2.61548e+01 6.90144e+01 -9.12257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47024e+04 -1.53692e+04 -1.25739e+05 3.14948e+04 -9.42442e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 -7.90185e+01 1.89375e-04 DD step 2218999 load imb.: force 19.7% Step Time Lambda 2219000 44380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11981e+03 1.20456e+04 2.97826e+01 5.27015e+01 -9.17075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44121e+04 -1.51902e+04 -1.26062e+05 3.13557e+04 -9.47062e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 2.01279e+01 1.92632e-04 DD step 2219499 load imb.: force 21.6% Step Time Lambda 2219500 44390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12191e+03 1.23711e+04 2.60269e+01 9.08944e+01 -9.05852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52008e+04 -1.54585e+04 -1.25635e+05 3.16181e+04 -9.40165e+04 Temperature Pressure (bar) Constr. rmsd 3.02442e+02 3.74765e+01 2.03603e-04 DD step 2219999 load imb.: force 19.9% Step Time Lambda 2220000 44400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09496e+03 1.24201e+04 2.03793e+01 7.12106e+01 -9.16449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47336e+04 -1.52462e+04 -1.26018e+05 3.14129e+04 -9.46052e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 -2.10758e+01 1.95906e-04 DD step 2220499 load imb.: force 23.9% Step Time Lambda 2220500 44410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16695e+03 1.22326e+04 2.81375e+01 6.05500e+01 -9.10901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46739e+04 -1.53262e+04 -1.25602e+05 3.09358e+04 -9.46661e+04 Temperature Pressure (bar) Constr. rmsd 2.95916e+02 4.81924e+00 1.90780e-04 DD step 2220999 load imb.: force 20.2% Step Time Lambda 2221000 44420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19179e+03 1.22541e+04 3.12360e+01 5.93683e+01 -9.13213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43221e+04 -1.52307e+04 -1.25338e+05 3.16970e+04 -9.36406e+04 Temperature Pressure (bar) Constr. rmsd 3.03198e+02 2.49343e+01 2.01437e-04 DD step 2221499 load imb.: force 21.0% Step Time Lambda 2221500 44430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14915e+03 1.21543e+04 4.19138e+01 4.66470e+01 -9.14306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48224e+04 -1.52579e+04 -1.26119e+05 3.09392e+04 -9.51798e+04 Temperature Pressure (bar) Constr. rmsd 2.95948e+02 -6.33643e+01 1.95495e-04 DD step 2221999 load imb.: force 18.7% Step Time Lambda 2222000 44440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12653e+03 1.20491e+04 3.49255e+01 5.15825e+01 -9.05801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47763e+04 -1.52119e+04 -1.25306e+05 3.13236e+04 -9.39826e+04 Temperature Pressure (bar) Constr. rmsd 2.99626e+02 1.15885e+02 1.93194e-04 DD step 2222499 load imb.: force 20.5% Step Time Lambda 2222500 44450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33577e+03 1.22686e+04 3.37370e+01 3.77284e+01 -9.10745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43359e+04 -1.52934e+04 -1.25028e+05 3.14080e+04 -9.36199e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 -1.80512e+01 1.91058e-04 DD step 2222999 load imb.: force 20.3% Step Time Lambda 2223000 44460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01280e+03 1.20518e+04 2.67300e+01 4.52353e+01 -9.10793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43519e+04 -1.51047e+04 -1.25399e+05 3.18170e+04 -9.35823e+04 Temperature Pressure (bar) Constr. rmsd 3.04345e+02 -3.11100e+01 1.97338e-04 DD step 2223499 load imb.: force 18.6% Step Time Lambda 2223500 44470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97955e+03 1.24620e+04 3.05575e+01 6.87671e+01 -9.06936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55289e+04 -1.53265e+04 -1.26008e+05 3.17289e+04 -9.42792e+04 Temperature Pressure (bar) Constr. rmsd 3.03502e+02 -9.09961e+01 2.01238e-04 DD step 2223999 load imb.: force 21.5% Step Time Lambda 2224000 44480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11732e+03 1.19868e+04 3.42221e+01 6.00050e+01 -9.08861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50152e+04 -1.51499e+04 -1.25853e+05 3.17928e+04 -9.40601e+04 Temperature Pressure (bar) Constr. rmsd 3.04113e+02 2.39586e+01 1.93966e-04 DD step 2224499 load imb.: force 22.6% Step Time Lambda 2224500 44490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12445e+03 1.21703e+04 3.63352e+01 4.44032e+01 -9.10494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48508e+04 -1.51455e+04 -1.25670e+05 3.11706e+04 -9.44996e+04 Temperature Pressure (bar) Constr. rmsd 2.98162e+02 2.31774e+01 2.06391e-04 DD step 2224999 load imb.: force 22.4% Step Time Lambda 2225000 44500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10900e+03 1.21442e+04 2.95945e+01 7.01643e+01 -9.09328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50803e+04 -1.52661e+04 -1.25926e+05 3.12971e+04 -9.46291e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 5.55799e+01 1.96295e-04 DD step 2225499 load imb.: force 22.3% Step Time Lambda 2225500 44510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12657e+03 1.24671e+04 4.21128e+01 6.64748e+01 -9.12391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50087e+04 -1.54508e+04 -1.25996e+05 3.13590e+04 -9.46374e+04 Temperature Pressure (bar) Constr. rmsd 2.99964e+02 -5.04115e+01 1.80729e-04 DD step 2225999 load imb.: force 20.4% Step Time Lambda 2226000 44520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04050e+03 1.22645e+04 2.08114e+01 7.19361e+01 -9.11513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52268e+04 -1.53099e+04 -1.26290e+05 3.12920e+04 -9.49982e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 3.23088e+01 1.89893e-04 DD step 2226499 load imb.: force 21.5% Step Time Lambda 2226500 44530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43448e+03 1.19729e+04 2.53700e+01 5.82923e+01 -9.12786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40674e+04 -1.52462e+04 -1.25101e+05 3.06980e+04 -9.44032e+04 Temperature Pressure (bar) Constr. rmsd 2.93642e+02 3.37082e+01 1.85827e-04 DD step 2226999 load imb.: force 21.7% Step Time Lambda 2227000 44540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15668e+03 1.19779e+04 3.27010e+01 4.90676e+01 -9.14772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43692e+04 -1.51723e+04 -1.25802e+05 3.17861e+04 -9.40163e+04 Temperature Pressure (bar) Constr. rmsd 3.04050e+02 2.12977e+01 2.03627e-04 DD step 2227499 load imb.: force 18.9% Step Time Lambda 2227500 44550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21792e+03 1.23468e+04 2.32055e+01 7.52966e+01 -9.11390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45386e+04 -1.53791e+04 -1.25394e+05 3.15867e+04 -9.38069e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 7.64526e+00 1.90905e-04 DD step 2227999 load imb.: force 22.3% Step Time Lambda 2228000 44560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94604e+03 1.23275e+04 2.83413e+01 6.57447e+01 -9.11765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47607e+04 -1.52549e+04 -1.25824e+05 3.11485e+04 -9.46759e+04 Temperature Pressure (bar) Constr. rmsd 2.97950e+02 1.32793e+00 1.91922e-04 DD step 2228499 load imb.: force 20.7% Step Time Lambda 2228500 44570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08950e+03 1.23932e+04 3.09930e+01 5.34397e+01 -9.09340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51311e+04 -1.53201e+04 -1.25818e+05 3.13488e+04 -9.44694e+04 Temperature Pressure (bar) Constr. rmsd 2.99866e+02 1.46176e+01 1.96281e-04 DD step 2228999 load imb.: force 19.8% Step Time Lambda 2229000 44580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20926e+03 1.22909e+04 1.34309e+01 5.71809e+01 -9.04988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50043e+04 -1.52360e+04 -1.25168e+05 3.15804e+04 -9.35879e+04 Temperature Pressure (bar) Constr. rmsd 3.02082e+02 6.38509e+01 1.98696e-04 DD step 2229499 load imb.: force 23.4% Step Time Lambda 2229500 44590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14754e+03 1.21926e+04 3.94860e+01 7.34573e+01 -9.08938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42715e+04 -1.51463e+04 -1.24859e+05 3.11528e+04 -9.37058e+04 Temperature Pressure (bar) Constr. rmsd 2.97991e+02 -3.55192e+01 2.04700e-04 DD step 2229999 load imb.: force 20.7% Step Time Lambda 2230000 44600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12692e+03 1.23465e+04 1.66265e+01 6.88198e+01 -9.11976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48339e+04 -1.52249e+04 -1.25697e+05 3.14373e+04 -9.42601e+04 Temperature Pressure (bar) Constr. rmsd 3.00713e+02 -3.19115e+01 1.93149e-04 DD step 2230499 load imb.: force 19.1% Step Time Lambda 2230500 44610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99059e+03 1.22143e+04 3.38081e+01 5.13209e+01 -9.05154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47499e+04 -1.51907e+04 -1.25166e+05 3.09699e+04 -9.41960e+04 Temperature Pressure (bar) Constr. rmsd 2.96242e+02 -1.58022e+01 2.00302e-04 DD step 2230999 load imb.: force 21.5% Step Time Lambda 2231000 44620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09345e+03 1.23468e+04 3.38084e+01 7.87178e+01 -9.14067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50336e+04 -1.52929e+04 -1.26180e+05 3.14528e+04 -9.47276e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 -1.70425e+01 1.91089e-04 DD step 2231499 load imb.: force 20.3% Step Time Lambda 2231500 44630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26064e+03 1.24110e+04 3.42587e+01 7.09691e+01 -9.17485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45219e+04 -1.53330e+04 -1.25827e+05 3.17516e+04 -9.40750e+04 Temperature Pressure (bar) Constr. rmsd 3.03719e+02 -3.25539e+01 1.90449e-04 DD step 2231999 load imb.: force 18.1% Step Time Lambda 2232000 44640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09007e+03 1.22730e+04 2.41386e+01 6.40425e+01 -9.13957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48337e+04 -1.53170e+04 -1.26095e+05 3.10093e+04 -9.50858e+04 Temperature Pressure (bar) Constr. rmsd 2.96619e+02 6.12674e+01 2.09806e-04 DD step 2232499 load imb.: force 18.5% Step Time Lambda 2232500 44650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12879e+03 1.20958e+04 2.04526e+01 7.24847e+01 -9.13488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46491e+04 -1.53115e+04 -1.25992e+05 3.14602e+04 -9.45317e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 4.06101e+01 1.94763e-04 DD step 2232999 load imb.: force 18.3% Step Time Lambda 2233000 44660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12207e+03 1.19695e+04 1.87283e+01 7.87845e+01 -9.13622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46223e+04 -1.51980e+04 -1.25993e+05 3.16525e+04 -9.43409e+04 Temperature Pressure (bar) Constr. rmsd 3.02772e+02 2.80781e+01 1.93768e-04 DD step 2233499 load imb.: force 23.4% Step Time Lambda 2233500 44670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01496e+03 1.19961e+04 3.46136e+01 5.93517e+01 -9.13539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43588e+04 -1.51632e+04 -1.25771e+05 3.11683e+04 -9.46027e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 -4.47054e+01 1.95066e-04 DD step 2233999 load imb.: force 23.4% Step Time Lambda 2234000 44680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08271e+03 1.24041e+04 2.77454e+01 6.58371e+01 -9.11603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47334e+04 -1.54166e+04 -1.25730e+05 3.10028e+04 -9.47272e+04 Temperature Pressure (bar) Constr. rmsd 2.96556e+02 -6.13880e+01 1.92190e-04 DD step 2234499 load imb.: force 18.0% Step Time Lambda 2234500 44690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91889e+03 1.21715e+04 3.16012e+01 6.33566e+01 -9.12456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45348e+04 -1.51747e+04 -1.25770e+05 3.17088e+04 -9.40609e+04 Temperature Pressure (bar) Constr. rmsd 3.03310e+02 1.71261e+01 1.95276e-04 DD step 2234999 load imb.: force 18.0% Step Time Lambda 2235000 44700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89584e+03 1.24471e+04 2.70753e+01 7.60549e+01 -9.06958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52731e+04 -1.52905e+04 -1.25813e+05 3.10914e+04 -9.47220e+04 Temperature Pressure (bar) Constr. rmsd 2.97404e+02 -8.45770e+01 1.91715e-04 DD step 2235499 load imb.: force 25.4% Step Time Lambda 2235500 44710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16034e+03 1.23112e+04 2.30867e+01 7.10808e+01 -9.09999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48866e+04 -1.52174e+04 -1.25538e+05 3.09519e+04 -9.45863e+04 Temperature Pressure (bar) Constr. rmsd 2.96070e+02 3.27941e+01 1.90261e-04 DD step 2235999 load imb.: force 22.7% Step Time Lambda 2236000 44720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16644e+03 1.23640e+04 2.72373e+01 7.42465e+01 -9.12821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49025e+04 -1.53486e+04 -1.25901e+05 3.08239e+04 -9.50773e+04 Temperature Pressure (bar) Constr. rmsd 2.94846e+02 3.75163e+01 1.89462e-04 DD step 2236499 load imb.: force 20.7% Step Time Lambda 2236500 44730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24965e+03 1.23247e+04 2.66315e+01 8.35302e+01 -9.13466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43402e+04 -1.54011e+04 -1.25403e+05 3.13863e+04 -9.40170e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 -6.89937e+01 1.94167e-04 DD step 2236999 load imb.: force 22.0% Step Time Lambda 2237000 44740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98078e+03 1.22150e+04 3.58154e+01 6.71564e+01 -9.13976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50480e+04 -1.51930e+04 -1.26340e+05 3.13771e+04 -9.49626e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 7.52384e+00 1.88667e-04 DD step 2237499 load imb.: force 19.1% Step Time Lambda 2237500 44750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08913e+03 1.24652e+04 3.84352e+01 6.07827e+01 -9.16052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40498e+04 -1.52333e+04 -1.25235e+05 3.15467e+04 -9.36881e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 -3.55089e+01 1.91529e-04 DD step 2237999 load imb.: force 19.3% Step Time Lambda 2238000 44760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04564e+03 1.22027e+04 1.59256e+01 5.06338e+01 -9.10705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40799e+04 -1.51881e+04 -1.25024e+05 3.12459e+04 -9.37777e+04 Temperature Pressure (bar) Constr. rmsd 2.98882e+02 -2.43061e+01 1.86445e-04 DD step 2238499 load imb.: force 19.8% Step Time Lambda 2238500 44770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24862e+03 1.23078e+04 2.57501e+01 6.52055e+01 -9.10815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51551e+04 -1.54097e+04 -1.25999e+05 3.12782e+04 -9.47207e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 -9.95228e+00 2.01868e-04 DD step 2238999 load imb.: force 20.7% Step Time Lambda 2239000 44780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21518e+03 1.23042e+04 3.48264e+01 6.60961e+01 -9.11566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48657e+04 -1.52206e+04 -1.25623e+05 3.12172e+04 -9.44054e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 4.41069e+01 2.05193e-04 DD step 2239499 load imb.: force 19.1% Step Time Lambda 2239500 44790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01063e+03 1.22988e+04 3.96918e+01 5.76098e+01 -9.14701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50386e+04 -1.52029e+04 -1.26305e+05 3.10605e+04 -9.52444e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 4.53133e+01 1.90831e-04 DD step 2239999 load imb.: force 19.7% Step Time Lambda 2240000 44800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06112e+03 1.24732e+04 2.71632e+01 5.80558e+01 -9.12303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53229e+04 -1.53605e+04 -1.26294e+05 3.15637e+04 -9.47304e+04 Temperature Pressure (bar) Constr. rmsd 3.01922e+02 -5.07137e+01 2.03199e-04 DD step 2240499 load imb.: force 18.9% Step Time Lambda 2240500 44810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14980e+03 1.21416e+04 2.54189e+01 7.35025e+01 -9.10126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41626e+04 -1.52344e+04 -1.25019e+05 3.12332e+04 -9.37860e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 -7.69971e+01 1.95752e-04 DD step 2240999 load imb.: force 23.4% Step Time Lambda 2241000 44820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96634e+03 1.20172e+04 2.56645e+01 3.87822e+01 -9.11492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42813e+04 -1.49810e+04 -1.25364e+05 3.10410e+04 -9.43226e+04 Temperature Pressure (bar) Constr. rmsd 2.96922e+02 -4.89339e+01 1.89700e-04 DD step 2241499 load imb.: force 18.6% Step Time Lambda 2241500 44830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94440e+03 1.20413e+04 3.39320e+01 5.57501e+01 -9.09204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45486e+04 -1.50901e+04 -1.25484e+05 3.08710e+04 -9.46126e+04 Temperature Pressure (bar) Constr. rmsd 2.95296e+02 8.30173e+01 1.85311e-04 DD step 2241999 load imb.: force 21.3% Step Time Lambda 2242000 44840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99012e+03 1.22760e+04 3.40648e+01 5.99125e+01 -9.17132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45762e+04 -1.51512e+04 -1.26080e+05 3.15272e+04 -9.45533e+04 Temperature Pressure (bar) Constr. rmsd 3.01573e+02 -8.12267e+01 1.99236e-04 DD step 2242499 load imb.: force 19.8% Step Time Lambda 2242500 44850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20692e+03 1.21879e+04 3.53453e+01 5.07993e+01 -9.10727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50278e+04 -1.53135e+04 -1.25933e+05 3.11861e+04 -9.47468e+04 Temperature Pressure (bar) Constr. rmsd 2.98311e+02 -6.39829e+01 1.98685e-04 DD step 2242999 load imb.: force 22.4% Step Time Lambda 2243000 44860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99490e+03 1.19521e+04 3.77957e+01 6.22848e+01 -9.16697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41620e+04 -1.51237e+04 -1.25908e+05 3.10167e+04 -9.48916e+04 Temperature Pressure (bar) Constr. rmsd 2.96689e+02 -3.46977e+00 1.94197e-04 DD step 2243499 load imb.: force 21.9% Step Time Lambda 2243500 44870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01859e+03 1.22589e+04 3.03711e+01 7.00929e+01 -9.11786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52079e+04 -1.52391e+04 -1.26248e+05 3.15493e+04 -9.46984e+04 Temperature Pressure (bar) Constr. rmsd 3.01784e+02 5.83911e+00 1.92079e-04 DD step 2243999 load imb.: force 20.0% Step Time Lambda 2244000 44880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83266e+03 1.21474e+04 3.17593e+01 6.71848e+01 -9.10864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46388e+04 -1.50585e+04 -1.25705e+05 3.13760e+04 -9.43287e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 -4.81592e+01 2.00692e-04 DD step 2244499 load imb.: force 18.0% Step Time Lambda 2244500 44890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02694e+03 1.20894e+04 2.85609e+01 8.04508e+01 -9.10006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43140e+04 -1.51231e+04 -1.25212e+05 3.13497e+04 -9.38627e+04 Temperature Pressure (bar) Constr. rmsd 2.99875e+02 2.78176e+01 2.02775e-04 DD step 2244999 load imb.: force 19.6% Step Time Lambda 2245000 44900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98339e+03 1.23912e+04 2.77975e+01 5.40409e+01 -9.08682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51954e+04 -1.53838e+04 -1.25991e+05 3.16429e+04 -9.43482e+04 Temperature Pressure (bar) Constr. rmsd 3.02680e+02 2.48424e+01 1.99631e-04 DD step 2245499 load imb.: force 18.7% Step Time Lambda 2245500 44910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20870e+03 1.22043e+04 3.42378e+01 4.68605e+01 -9.16815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45872e+04 -1.52526e+04 -1.26027e+05 3.13213e+04 -9.47059e+04 Temperature Pressure (bar) Constr. rmsd 2.99603e+02 -3.13431e+01 2.01368e-04 DD step 2245999 load imb.: force 17.4% Step Time Lambda 2246000 44920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98729e+03 1.23371e+04 2.74119e+01 6.68445e+01 -9.04029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53538e+04 -1.53488e+04 -1.25687e+05 3.14629e+04 -9.42240e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 8.42951e+01 2.10509e-04 DD step 2246499 load imb.: force 17.8% Step Time Lambda 2246500 44930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90140e+03 1.22165e+04 3.57766e+01 4.52903e+01 -9.10282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47451e+04 -1.51132e+04 -1.25687e+05 3.14968e+04 -9.41907e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 -2.53052e+01 1.93929e-04 DD step 2246999 load imb.: force 19.0% Step Time Lambda 2247000 44940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87401e+03 1.23803e+04 2.90389e+01 6.05787e+01 -9.13251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48775e+04 -1.52594e+04 -1.26118e+05 3.17992e+04 -9.43189e+04 Temperature Pressure (bar) Constr. rmsd 3.04175e+02 -6.12729e+01 2.10480e-04 DD step 2247499 load imb.: force 19.3% Step Time Lambda 2247500 44950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10681e+03 1.21210e+04 3.00701e+01 6.32235e+01 -9.10132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43508e+04 -1.52544e+04 -1.25297e+05 3.15236e+04 -9.37736e+04 Temperature Pressure (bar) Constr. rmsd 3.01538e+02 -2.20500e+01 1.96439e-04 DD step 2247999 load imb.: force 20.6% Step Time Lambda 2248000 44960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28306e+03 1.19779e+04 1.13011e+01 6.31662e+01 -9.15253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42394e+04 -1.52191e+04 -1.25648e+05 3.09849e+04 -9.46635e+04 Temperature Pressure (bar) Constr. rmsd 2.96386e+02 -1.14001e+02 1.91241e-04 DD step 2248499 load imb.: force 19.7% Step Time Lambda 2248500 44970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15584e+03 1.24007e+04 3.38916e+01 5.09746e+01 -9.12294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50486e+04 -1.53448e+04 -1.25981e+05 3.16791e+04 -9.43022e+04 Temperature Pressure (bar) Constr. rmsd 3.03026e+02 -1.33279e+02 1.97541e-04 DD step 2248999 load imb.: force 21.5% Step Time Lambda 2249000 44980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12273e+03 1.24623e+04 2.24665e+01 9.21736e+01 -9.08940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53504e+04 -1.54485e+04 -1.25993e+05 3.12104e+04 -9.47829e+04 Temperature Pressure (bar) Constr. rmsd 2.98543e+02 1.36285e+02 1.95090e-04 DD step 2249499 load imb.: force 21.9% Step Time Lambda 2249500 44990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20109e+03 1.23016e+04 2.44515e+01 5.27164e+01 -9.12530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43326e+04 -1.53375e+04 -1.25343e+05 3.12918e+04 -9.40514e+04 Temperature Pressure (bar) Constr. rmsd 2.99322e+02 -2.99594e+01 1.91840e-04 DD step 2249999 load imb.: force 25.2% Step Time Lambda 2250000 45000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92173e+03 1.21939e+04 1.79254e+01 7.51531e+01 -9.08609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51247e+04 -1.51760e+04 -1.25953e+05 3.19318e+04 -9.40212e+04 Temperature Pressure (bar) Constr. rmsd 3.05443e+02 2.18445e+01 2.00871e-04 DD step 2250499 load imb.: force 18.9% Step Time Lambda 2250500 45010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97238e+03 1.21698e+04 2.85673e+01 5.39195e+01 -9.08513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52845e+04 -1.52528e+04 -1.26164e+05 3.14526e+04 -9.47114e+04 Temperature Pressure (bar) Constr. rmsd 3.00859e+02 4.30946e+00 1.86072e-04 DD step 2250999 load imb.: force 17.0% Step Time Lambda 2251000 45020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02164e+03 1.23678e+04 3.36015e+01 6.41117e+01 -9.10633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50148e+04 -1.53374e+04 -1.25928e+05 3.15157e+04 -9.44127e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 3.11986e+01 2.04786e-04 Writing checkpoint, step 2251180 at Thu Nov 27 16:47:35 2014 DD step 2251499 load imb.: force 19.7% Step Time Lambda 2251500 45030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05454e+03 1.20776e+04 3.04953e+01 7.24606e+01 -9.07655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48169e+04 -1.51461e+04 -1.25493e+05 3.17849e+04 -9.37084e+04 Temperature Pressure (bar) Constr. rmsd 3.04038e+02 6.31900e+01 2.02178e-04 DD step 2251999 load imb.: force 23.3% Step Time Lambda 2252000 45040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94789e+03 1.23195e+04 3.03404e+01 7.54823e+01 -9.09418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50212e+04 -1.52314e+04 -1.25821e+05 3.11765e+04 -9.46447e+04 Temperature Pressure (bar) Constr. rmsd 2.98218e+02 -7.25974e+01 1.96051e-04 DD step 2252499 load imb.: force 20.0% Step Time Lambda 2252500 45050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15330e+03 1.20743e+04 2.20636e+01 6.14846e+01 -9.13180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48871e+04 -1.52260e+04 -1.26120e+05 3.15379e+04 -9.45820e+04 Temperature Pressure (bar) Constr. rmsd 3.01675e+02 1.21151e+02 1.99012e-04 DD step 2252999 load imb.: force 24.5% Step Time Lambda 2253000 45060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93455e+03 1.23233e+04 2.64624e+01 7.43896e+01 -9.04518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45822e+04 -1.51647e+04 -1.24840e+05 3.13881e+04 -9.34520e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -3.70801e+01 1.93834e-04 DD step 2253499 load imb.: force 21.9% Step Time Lambda 2253500 45070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07719e+03 1.22559e+04 2.55522e+01 7.00705e+01 -9.05007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57793e+04 -1.52509e+04 -1.26102e+05 3.09363e+04 -9.51659e+04 Temperature Pressure (bar) Constr. rmsd 2.95921e+02 1.52656e+01 1.74155e-04 DD step 2253999 load imb.: force 18.8% Step Time Lambda 2254000 45080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24302e+03 1.24447e+04 2.75374e+01 4.42495e+01 -9.11837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51558e+04 -1.53981e+04 -1.25978e+05 3.14369e+04 -9.45412e+04 Temperature Pressure (bar) Constr. rmsd 3.00709e+02 -5.38978e+00 2.04262e-04 DD step 2254499 load imb.: force 18.8% Step Time Lambda 2254500 45090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96427e+03 1.21155e+04 3.23842e+01 8.14456e+01 -9.06636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42815e+04 -1.51168e+04 -1.24868e+05 3.12112e+04 -9.36571e+04 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 7.31517e+01 2.02833e-04 DD step 2254999 load imb.: force 19.3% Step Time Lambda 2255000 45100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10015e+03 1.24565e+04 3.72921e+01 6.68015e+01 -9.03850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51012e+04 -1.52856e+04 -1.25111e+05 3.10195e+04 -9.40915e+04 Temperature Pressure (bar) Constr. rmsd 2.96717e+02 -8.38931e+01 2.00929e-04 DD step 2255499 load imb.: force 22.1% Step Time Lambda 2255500 45110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08474e+03 1.24433e+04 2.68350e+01 3.96033e+01 -9.08652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51914e+04 -1.53621e+04 -1.25824e+05 3.15857e+04 -9.42385e+04 Temperature Pressure (bar) Constr. rmsd 3.02133e+02 -4.77909e+00 2.12868e-04 DD step 2255999 load imb.: force 18.1% Step Time Lambda 2256000 45120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95633e+03 1.21000e+04 3.52229e+01 7.81038e+01 -9.11251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47438e+04 -1.52048e+04 -1.25904e+05 3.15177e+04 -9.43862e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 5.55493e+00 1.99978e-04 DD step 2256499 load imb.: force 17.1% Step Time Lambda 2256500 45130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17097e+03 1.20191e+04 4.34767e+01 5.17957e+01 -9.13232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48563e+04 -1.53300e+04 -1.26224e+05 3.15500e+04 -9.46741e+04 Temperature Pressure (bar) Constr. rmsd 3.01791e+02 -3.78828e+01 1.97197e-04 DD step 2256999 load imb.: force 19.2% Step Time Lambda 2257000 45140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27729e+03 1.22488e+04 4.15112e+01 8.38332e+01 -9.08770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50334e+04 -1.53831e+04 -1.25642e+05 3.14097e+04 -9.42324e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 -7.95423e+01 1.97866e-04 DD step 2257499 load imb.: force 17.5% Step Time Lambda 2257500 45150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07328e+03 1.22375e+04 3.27019e+01 5.54869e+01 -9.11711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52163e+04 -1.52933e+04 -1.26282e+05 3.13693e+04 -9.49125e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 2.94530e+01 2.13171e-04 DD step 2257999 load imb.: force 17.7% Step Time Lambda 2258000 45160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10731e+03 1.23746e+04 2.57001e+01 6.12988e+01 -9.09771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50373e+04 -1.53191e+04 -1.25765e+05 3.14131e+04 -9.43515e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 5.95961e+01 2.05036e-04 DD step 2258499 load imb.: force 20.5% Step Time Lambda 2258500 45170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04404e+03 1.24046e+04 4.04013e+01 4.73324e+01 -9.07672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49847e+04 -1.53518e+04 -1.25567e+05 3.14173e+04 -9.41500e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 -6.24746e+01 2.06406e-04 DD step 2258999 load imb.: force 20.7% Step Time Lambda 2259000 45180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93136e+03 1.24717e+04 2.95466e+01 4.74485e+01 -9.15011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48941e+04 -1.51711e+04 -1.26086e+05 3.12244e+04 -9.48619e+04 Temperature Pressure (bar) Constr. rmsd 2.98676e+02 -1.14533e+01 1.96539e-04 DD step 2259499 load imb.: force 19.4% Step Time Lambda 2259500 45190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11387e+03 1.23453e+04 1.73118e+01 6.43804e+01 -9.08427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47739e+04 -1.53143e+04 -1.25390e+05 3.14721e+04 -9.39180e+04 Temperature Pressure (bar) Constr. rmsd 3.01046e+02 -2.82918e+01 2.02474e-04 DD step 2259999 load imb.: force 22.4% Step Time Lambda 2260000 45200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14372e+03 1.23318e+04 2.56650e+01 5.42809e+01 -9.07308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52558e+04 -1.52157e+04 -1.25647e+05 3.14196e+04 -9.42271e+04 Temperature Pressure (bar) Constr. rmsd 3.00544e+02 -3.86495e+01 1.92201e-04 DD step 2260499 load imb.: force 20.6% Step Time Lambda 2260500 45210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97562e+03 1.22350e+04 2.78076e+01 7.01808e+01 -9.04548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53784e+04 -1.52058e+04 -1.25730e+05 3.17343e+04 -9.39962e+04 Temperature Pressure (bar) Constr. rmsd 3.03554e+02 -2.02411e+01 2.04315e-04 DD step 2260999 load imb.: force 19.0% Step Time Lambda 2261000 45220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90060e+03 1.22449e+04 2.58705e+01 8.27417e+01 -9.10381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46802e+04 -1.52424e+04 -1.25707e+05 3.17225e+04 -9.39840e+04 Temperature Pressure (bar) Constr. rmsd 3.03441e+02 8.70510e+01 1.91296e-04 DD step 2261499 load imb.: force 17.1% Step Time Lambda 2261500 45230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09242e+03 1.24468e+04 2.09440e+01 4.84136e+01 -9.04901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54662e+04 -1.54485e+04 -1.25796e+05 3.10739e+04 -9.47224e+04 Temperature Pressure (bar) Constr. rmsd 2.97237e+02 7.46824e+01 1.90532e-04 DD step 2261999 load imb.: force 22.2% Step Time Lambda 2262000 45240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04690e+03 1.23918e+04 3.42059e+01 6.09651e+01 -9.09115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47255e+04 -1.52780e+04 -1.25381e+05 3.13633e+04 -9.40180e+04 Temperature Pressure (bar) Constr. rmsd 3.00005e+02 -7.33840e+01 1.96952e-04 DD step 2262499 load imb.: force 21.6% Step Time Lambda 2262500 45250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00225e+03 1.21916e+04 2.36380e+01 6.91222e+01 -9.16951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47013e+04 -1.50146e+04 -1.26124e+05 3.11013e+04 -9.50231e+04 Temperature Pressure (bar) Constr. rmsd 2.97499e+02 2.79651e+01 1.93711e-04 DD step 2262999 load imb.: force 20.3% Step Time Lambda 2263000 45260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88606e+03 1.23393e+04 3.12507e+01 4.92802e+01 -9.08656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53125e+04 -1.53157e+04 -1.26188e+05 3.18877e+04 -9.43003e+04 Temperature Pressure (bar) Constr. rmsd 3.05021e+02 -2.77673e+00 1.94056e-04 DD step 2263499 load imb.: force 20.6% Step Time Lambda 2263500 45270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87780e+03 1.22645e+04 2.55078e+01 3.94805e+01 -9.08194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50946e+04 -1.53181e+04 -1.26025e+05 3.13431e+04 -9.46817e+04 Temperature Pressure (bar) Constr. rmsd 2.99812e+02 -9.54730e+01 1.92480e-04 DD step 2263999 load imb.: force 20.0% Step Time Lambda 2264000 45280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11790e+03 1.23629e+04 4.20969e+01 6.15323e+01 -9.09713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52548e+04 -1.53923e+04 -1.26034e+05 3.11005e+04 -9.49334e+04 Temperature Pressure (bar) Constr. rmsd 2.97491e+02 -4.63970e+00 1.95556e-04 DD step 2264499 load imb.: force 20.2% Step Time Lambda 2264500 45290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98353e+03 1.21487e+04 5.02034e+01 4.27165e+01 -9.13694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45256e+04 -1.51162e+04 -1.25786e+05 3.16147e+04 -9.41715e+04 Temperature Pressure (bar) Constr. rmsd 3.02410e+02 8.87795e+01 2.01797e-04 DD step 2264999 load imb.: force 20.0% Step Time Lambda 2265000 45300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95164e+03 1.19895e+04 1.12533e+01 5.99673e+01 -9.09143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37731e+04 -1.49704e+04 -1.24645e+05 3.12646e+04 -9.33808e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 -4.34805e+01 1.99653e-04 DD step 2265499 load imb.: force 17.8% Step Time Lambda 2265500 45310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03031e+03 1.22510e+04 2.95041e+01 5.57573e+01 -9.10342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50467e+04 -1.51146e+04 -1.25829e+05 3.17620e+04 -9.40669e+04 Temperature Pressure (bar) Constr. rmsd 3.03819e+02 1.41861e+01 2.22716e-04 DD step 2265999 load imb.: force 21.1% Step Time Lambda 2266000 45320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34781e+03 1.22622e+04 2.78132e+01 5.17185e+01 -9.08789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50631e+04 -1.55227e+04 -1.25775e+05 3.18090e+04 -9.39661e+04 Temperature Pressure (bar) Constr. rmsd 3.04269e+02 -4.24964e+01 2.12888e-04 DD step 2266499 load imb.: force 21.4% Step Time Lambda 2266500 45330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14907e+03 1.22531e+04 2.49636e+01 6.92809e+01 -9.08623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51358e+04 -1.52864e+04 -1.25788e+05 3.15398e+04 -9.42483e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 -4.48182e+01 1.92034e-04 DD step 2266999 load imb.: force 21.2% Step Time Lambda 2267000 45340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99388e+03 1.18322e+04 3.50607e+01 8.14917e+01 -9.15724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44981e+04 -1.52405e+04 -1.26368e+05 3.08826e+04 -9.54857e+04 Temperature Pressure (bar) Constr. rmsd 2.95407e+02 6.68791e+01 1.92288e-04 DD step 2267499 load imb.: force 20.4% Step Time Lambda 2267500 45350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99685e+03 1.23029e+04 2.90477e+01 7.52671e+01 -9.11762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53100e+04 -1.52812e+04 -1.26363e+05 3.15121e+04 -9.48511e+04 Temperature Pressure (bar) Constr. rmsd 3.01429e+02 5.22081e+01 1.92794e-04 DD step 2267999 load imb.: force 20.1% Step Time Lambda 2268000 45360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08547e+03 1.22289e+04 3.80730e+01 4.87834e+01 -9.03571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48230e+04 -1.52032e+04 -1.24982e+05 3.12083e+04 -9.37739e+04 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 7.47698e+01 1.95456e-04 DD step 2268499 load imb.: force 18.5% Step Time Lambda 2268500 45370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02049e+03 1.23420e+04 3.02581e+01 7.02234e+01 -9.05433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48593e+04 -1.52782e+04 -1.25218e+05 3.17020e+04 -9.35158e+04 Temperature Pressure (bar) Constr. rmsd 3.03245e+02 3.15348e+01 1.96454e-04 DD step 2268999 load imb.: force 21.2% Step Time Lambda 2269000 45380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95489e+03 1.21853e+04 4.33868e+01 8.03674e+01 -9.12274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48009e+04 -1.51845e+04 -1.25949e+05 3.14971e+04 -9.44517e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 3.00813e+01 1.90763e-04 DD step 2269499 load imb.: force 18.7% Step Time Lambda 2269500 45390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08393e+03 1.23144e+04 5.25063e+01 7.74304e+01 -9.13135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48532e+04 -1.51976e+04 -1.25836e+05 3.17471e+04 -9.40890e+04 Temperature Pressure (bar) Constr. rmsd 3.03676e+02 4.66691e+01 1.95258e-04 DD step 2269999 load imb.: force 19.9% Step Time Lambda 2270000 45400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06551e+03 1.22552e+04 4.45977e+01 6.67809e+01 -9.11462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45378e+04 -1.52141e+04 -1.25466e+05 3.14184e+04 -9.40477e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 -3.95895e+01 1.95602e-04 DD step 2270499 load imb.: force 23.3% Step Time Lambda 2270500 45410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77316e+03 1.20431e+04 2.51175e+01 6.80628e+01 -9.10042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45876e+04 -1.51545e+04 -1.25837e+05 3.16607e+04 -9.41763e+04 Temperature Pressure (bar) Constr. rmsd 3.02850e+02 -2.61695e+01 1.98784e-04 DD step 2270999 load imb.: force 17.9% Step Time Lambda 2271000 45420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11055e+03 1.23031e+04 2.08250e+01 7.07873e+01 -9.15744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42586e+04 -1.53828e+04 -1.25710e+05 3.14534e+04 -9.42571e+04 Temperature Pressure (bar) Constr. rmsd 3.00867e+02 8.03275e+01 1.95398e-04 DD step 2271499 load imb.: force 21.0% Step Time Lambda 2271500 45430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95513e+03 1.22260e+04 2.93893e+01 7.66572e+01 -9.10690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46018e+04 -1.51065e+04 -1.25490e+05 3.17344e+04 -9.37557e+04 Temperature Pressure (bar) Constr. rmsd 3.03555e+02 -5.60690e+01 2.09711e-04 DD step 2271999 load imb.: force 21.5% Step Time Lambda 2272000 45440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07982e+03 1.23154e+04 3.04307e+01 4.06182e+01 -9.14244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46308e+04 -1.51798e+04 -1.25769e+05 3.12436e+04 -9.45250e+04 Temperature Pressure (bar) Constr. rmsd 2.98860e+02 -3.54053e+01 2.03156e-04 DD step 2272499 load imb.: force 20.1% Step Time Lambda 2272500 45450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01062e+03 1.23387e+04 1.89020e+01 6.64155e+01 -9.08558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50607e+04 -1.54206e+04 -1.25902e+05 3.14556e+04 -9.44469e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 1.02274e+01 1.91217e-04 DD step 2272999 load imb.: force 20.5% Step Time Lambda 2273000 45460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99954e+03 1.22417e+04 2.09229e+01 9.33060e+01 -9.16052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50865e+04 -1.52632e+04 -1.26599e+05 3.12809e+04 -9.53186e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 -3.97552e+01 1.91018e-04 DD step 2273499 load imb.: force 17.9% Step Time Lambda 2273500 45470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99432e+03 1.22521e+04 3.97780e+01 5.28444e+01 -9.15335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50737e+04 -1.53264e+04 -1.26595e+05 3.11695e+04 -9.54251e+04 Temperature Pressure (bar) Constr. rmsd 2.98151e+02 6.88450e+01 1.87570e-04 DD step 2273999 load imb.: force 22.9% Step Time Lambda 2274000 45480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13226e+03 1.24695e+04 3.01489e+01 7.53110e+01 -9.08756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58788e+04 -1.54047e+04 -1.26452e+05 3.16489e+04 -9.48031e+04 Temperature Pressure (bar) Constr. rmsd 3.02737e+02 4.76872e+01 2.01942e-04 DD step 2274499 load imb.: force 16.0% Step Time Lambda 2274500 45490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10501e+03 1.23005e+04 3.29192e+01 6.63030e+01 -9.09409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52049e+04 -1.53978e+04 -1.26039e+05 3.09244e+04 -9.51144e+04 Temperature Pressure (bar) Constr. rmsd 2.95807e+02 8.92643e+01 1.83891e-04 DD step 2274999 load imb.: force 22.0% Step Time Lambda 2275000 45500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05664e+03 1.22420e+04 2.95208e+01 6.47130e+01 -9.15974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46286e+04 -1.54094e+04 -1.26243e+05 3.08172e+04 -9.54254e+04 Temperature Pressure (bar) Constr. rmsd 2.94781e+02 -9.02484e+01 1.77525e-04 DD step 2275499 load imb.: force 19.3% Step Time Lambda 2275500 45510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03552e+03 1.21051e+04 3.20874e+01 7.85597e+01 -9.14647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48648e+04 -1.52474e+04 -1.26326e+05 3.12819e+04 -9.50437e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 1.47968e+01 1.98367e-04 DD step 2275999 load imb.: force 18.7% Step Time Lambda 2276000 45520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01447e+03 1.19944e+04 2.10094e+01 5.29361e+01 -9.06239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47028e+04 -1.51472e+04 -1.25391e+05 3.11525e+04 -9.42387e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 -2.79307e+01 1.87935e-04 DD step 2276499 load imb.: force 17.7% Step Time Lambda 2276500 45530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95149e+03 1.23069e+04 3.52956e+01 7.16306e+01 -9.06352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49317e+04 -1.52673e+04 -1.25469e+05 3.14076e+04 -9.40613e+04 Temperature Pressure (bar) Constr. rmsd 3.00429e+02 1.02075e+00 1.88304e-04 DD step 2276999 load imb.: force 19.8% Step Time Lambda 2277000 45540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06761e+03 1.23206e+04 3.24304e+01 5.19452e+01 -9.08942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51130e+04 -1.52402e+04 -1.25775e+05 3.10379e+04 -9.47369e+04 Temperature Pressure (bar) Constr. rmsd 2.96893e+02 -5.56828e+00 1.89563e-04 DD step 2277499 load imb.: force 23.3% Step Time Lambda 2277500 45550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05519e+03 1.22422e+04 4.09218e+01 6.05220e+01 -9.07109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45206e+04 -1.51293e+04 -1.24962e+05 3.15778e+04 -9.33842e+04 Temperature Pressure (bar) Constr. rmsd 3.02057e+02 -1.21165e+01 1.98088e-04 DD step 2277999 load imb.: force 21.0% Step Time Lambda 2278000 45560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04193e+03 1.21205e+04 2.87314e+01 6.58121e+01 -9.12628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41076e+04 -1.51925e+04 -1.25306e+05 3.12786e+04 -9.40274e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 -4.33772e+01 1.92115e-04 DD step 2278499 load imb.: force 23.1% Step Time Lambda 2278500 45570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09257e+03 1.24975e+04 4.04349e+01 5.58992e+01 -9.11580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50018e+04 -1.52106e+04 -1.25684e+05 3.06380e+04 -9.50458e+04 Temperature Pressure (bar) Constr. rmsd 2.93068e+02 9.66863e+00 2.00797e-04 DD step 2278999 load imb.: force 17.8% Step Time Lambda 2279000 45580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38156e+03 1.22923e+04 3.84468e+01 6.55508e+01 -9.09053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47454e+04 -1.53894e+04 -1.25262e+05 3.15076e+04 -9.37546e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 4.88806e+01 1.98404e-04 DD step 2279499 load imb.: force 20.0% Step Time Lambda 2279500 45590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09428e+03 1.21544e+04 2.35038e+01 7.66876e+01 -9.13715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46594e+04 -1.52970e+04 -1.25979e+05 3.12360e+04 -9.47429e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 -6.09841e+01 1.91200e-04 DD step 2279999 load imb.: force 19.3% Step Time Lambda 2280000 45600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06775e+03 1.22501e+04 4.25564e+01 6.13925e+01 -9.13296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53237e+04 -1.52623e+04 -1.26494e+05 3.12590e+04 -9.52349e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 -6.20618e+01 1.86196e-04 DD step 2280499 load imb.: force 19.3% Step Time Lambda 2280500 45610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97389e+03 1.22807e+04 5.04740e+01 4.96346e+01 -9.15254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50226e+04 -1.52687e+04 -1.26462e+05 3.12827e+04 -9.51793e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 5.40055e+01 1.90525e-04 DD step 2280999 load imb.: force 16.4% Step Time Lambda 2281000 45620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26290e+03 1.20929e+04 1.93992e+01 5.31179e+01 -9.13588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45051e+04 -1.51865e+04 -1.25622e+05 3.15999e+04 -9.40221e+04 Temperature Pressure (bar) Constr. rmsd 3.02269e+02 -3.86062e+00 1.94250e-04 DD step 2281499 load imb.: force 18.3% Step Time Lambda 2281500 45630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00002e+03 1.23799e+04 3.04061e+01 6.72422e+01 -9.06261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53030e+04 -1.53122e+04 -1.25764e+05 3.18087e+04 -9.39550e+04 Temperature Pressure (bar) Constr. rmsd 3.04266e+02 8.10951e+00 1.99527e-04 DD step 2281999 load imb.: force 19.1% Step Time Lambda 2282000 45640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18636e+03 1.24950e+04 2.69804e+01 6.44222e+01 -9.15698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52147e+04 -1.54482e+04 -1.26460e+05 3.11084e+04 -9.53514e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 -9.86841e+01 1.93387e-04 DD step 2282499 load imb.: force 19.5% Step Time Lambda 2282500 45650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07762e+03 1.24584e+04 2.48821e+01 7.31918e+01 -9.08928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50297e+04 -1.53595e+04 -1.25648e+05 3.09938e+04 -9.46541e+04 Temperature Pressure (bar) Constr. rmsd 2.96471e+02 1.99086e+01 1.87468e-04 DD step 2282999 load imb.: force 19.5% Step Time Lambda 2283000 45660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11509e+03 1.22134e+04 4.79029e+01 7.11739e+01 -9.12418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46716e+04 -1.52160e+04 -1.25682e+05 3.11646e+04 -9.45172e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 6.57730e+01 1.91214e-04 DD step 2283499 load imb.: force 17.6% Step Time Lambda 2283500 45670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06346e+03 1.22898e+04 3.26155e+01 6.57926e+01 -9.13480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51504e+04 -1.51829e+04 -1.26230e+05 3.11142e+04 -9.51154e+04 Temperature Pressure (bar) Constr. rmsd 2.97622e+02 -3.63279e+01 2.07840e-04 DD step 2283999 load imb.: force 18.8% Step Time Lambda 2284000 45680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11732e+03 1.21027e+04 1.61633e+01 6.62311e+01 -9.09048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47687e+04 -1.52410e+04 -1.25612e+05 3.14593e+04 -9.41527e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 1.30878e+01 2.04445e-04 DD step 2284499 load imb.: force 20.1% Step Time Lambda 2284500 45690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01485e+03 1.23069e+04 3.24037e+01 6.61153e+01 -9.09502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47974e+04 -1.52992e+04 -1.25626e+05 3.13926e+04 -9.42338e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 3.13267e+00 1.96483e-04 DD step 2284999 load imb.: force 19.6% Step Time Lambda 2285000 45700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13189e+03 1.23872e+04 3.21353e+01 5.89050e+01 -9.14231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49442e+04 -1.52591e+04 -1.26016e+05 3.15811e+04 -9.44352e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 -8.27664e+00 1.96542e-04 DD step 2285499 load imb.: force 21.8% Step Time Lambda 2285500 45710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13683e+03 1.23467e+04 1.63478e+01 5.50885e+01 -9.14233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46034e+04 -1.53477e+04 -1.25819e+05 3.09399e+04 -9.48795e+04 Temperature Pressure (bar) Constr. rmsd 2.95955e+02 -4.45690e+01 1.94116e-04 DD step 2285999 load imb.: force 21.8% Step Time Lambda 2286000 45720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03328e+03 1.25342e+04 2.28712e+01 9.29905e+01 -9.08714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52620e+04 -1.53878e+04 -1.25838e+05 3.16004e+04 -9.42374e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 -4.38131e+01 2.11898e-04 DD step 2286499 load imb.: force 19.7% Step Time Lambda 2286500 45730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07748e+03 1.20015e+04 2.88715e+01 6.70356e+01 -9.14668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40678e+04 -1.50873e+04 -1.25447e+05 3.08612e+04 -9.45858e+04 Temperature Pressure (bar) Constr. rmsd 2.95202e+02 1.68477e+01 1.97882e-04 DD step 2286999 load imb.: force 18.9% Step Time Lambda 2287000 45740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14641e+03 1.22299e+04 2.88104e+01 7.58343e+01 -9.07496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50473e+04 -1.53031e+04 -1.25619e+05 3.12915e+04 -9.43275e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 -6.44992e+01 1.85537e-04 DD step 2287499 load imb.: force 20.3% Step Time Lambda 2287500 45750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87122e+03 1.23680e+04 2.46920e+01 5.82692e+01 -9.13220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51712e+04 -1.53355e+04 -1.26506e+05 3.16106e+04 -9.48959e+04 Temperature Pressure (bar) Constr. rmsd 3.02371e+02 2.35400e+01 2.10001e-04 DD step 2287999 load imb.: force 16.4% Step Time Lambda 2288000 45760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98825e+03 1.22265e+04 2.90040e+01 4.87586e+01 -9.15737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45568e+04 -1.52274e+04 -1.26065e+05 3.12538e+04 -9.48116e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 -4.78116e+01 1.95317e-04 DD step 2288499 load imb.: force 20.0% Step Time Lambda 2288500 45770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98632e+03 1.20028e+04 2.34717e+01 5.67202e+01 -9.13030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44537e+04 -1.50658e+04 -1.25753e+05 3.11335e+04 -9.46196e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 -4.09444e+00 1.96569e-04 DD step 2288999 load imb.: force 19.3% Step Time Lambda 2289000 45780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21700e+03 1.20402e+04 2.28361e+01 5.48257e+01 -9.10892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46384e+04 -1.52040e+04 -1.25597e+05 3.11471e+04 -9.44497e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 4.04398e+01 1.89926e-04 DD step 2289499 load imb.: force 20.6% Step Time Lambda 2289500 45790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05724e+03 1.21120e+04 2.94902e+01 6.82845e+01 -9.08922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45291e+04 -1.52387e+04 -1.25393e+05 3.13808e+04 -9.40122e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 4.98433e+01 1.94797e-04 DD step 2289999 load imb.: force 20.3% Step Time Lambda 2290000 45800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09418e+03 1.21746e+04 2.28471e+01 6.03525e+01 -9.11046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45999e+04 -1.52332e+04 -1.25586e+05 3.13175e+04 -9.42683e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 5.30589e+01 1.85138e-04 DD step 2290499 load imb.: force 21.1% Step Time Lambda 2290500 45810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15683e+03 1.22188e+04 3.26132e+01 7.07713e+01 -9.04564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53741e+04 -1.53152e+04 -1.25667e+05 3.12741e+04 -9.43925e+04 Temperature Pressure (bar) Constr. rmsd 2.99152e+02 9.78354e+01 1.84336e-04 DD step 2290999 load imb.: force 21.6% Step Time Lambda 2291000 45820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17990e+03 1.23753e+04 5.05241e+01 6.68367e+01 -9.12924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48586e+04 -1.53440e+04 -1.25822e+05 3.16942e+04 -9.41282e+04 Temperature Pressure (bar) Constr. rmsd 3.03170e+02 -1.48336e+01 1.95337e-04 DD step 2291499 load imb.: force 20.4% Step Time Lambda 2291500 45830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93148e+03 1.26419e+04 2.63002e+01 6.16560e+01 -9.12940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55748e+04 -1.54831e+04 -1.26690e+05 3.15221e+04 -9.51684e+04 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 2.93152e+01 1.98506e-04 DD step 2291999 load imb.: force 17.2% Step Time Lambda 2292000 45840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96325e+03 1.22439e+04 3.61732e+01 6.79415e+01 -9.11148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46468e+04 -1.52712e+04 -1.25722e+05 3.17176e+04 -9.40040e+04 Temperature Pressure (bar) Constr. rmsd 3.03394e+02 5.16046e+01 1.96762e-04 DD step 2292499 load imb.: force 22.8% Step Time Lambda 2292500 45850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21646e+03 1.22232e+04 3.75739e+01 5.27576e+01 -9.12395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52648e+04 -1.54103e+04 -1.26385e+05 3.10765e+04 -9.53080e+04 Temperature Pressure (bar) Constr. rmsd 2.97262e+02 -3.51392e+01 2.00574e-04 DD step 2292999 load imb.: force 20.9% Step Time Lambda 2293000 45860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08740e+03 1.22021e+04 5.33432e+01 7.00088e+01 -9.09857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49565e+04 -1.52825e+04 -1.25812e+05 3.17477e+04 -9.40641e+04 Temperature Pressure (bar) Constr. rmsd 3.03682e+02 -7.00701e-01 2.01444e-04 DD step 2293499 load imb.: force 18.5% Step Time Lambda 2293500 45870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06707e+03 1.24888e+04 3.80308e+01 7.55863e+01 -9.10627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50276e+04 -1.52816e+04 -1.25702e+05 3.16538e+04 -9.40486e+04 Temperature Pressure (bar) Constr. rmsd 3.02784e+02 9.26743e+01 1.97103e-04 DD step 2293999 load imb.: force 18.4% Step Time Lambda 2294000 45880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22635e+03 1.22663e+04 2.40805e+01 7.11971e+01 -9.09339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50006e+04 -1.53606e+04 -1.25707e+05 3.10025e+04 -9.47048e+04 Temperature Pressure (bar) Constr. rmsd 2.96554e+02 1.92436e+01 1.94459e-04 DD step 2294499 load imb.: force 20.8% Step Time Lambda 2294500 45890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09062e+03 1.21400e+04 2.57737e+01 7.14027e+01 -9.11867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46916e+04 -1.52151e+04 -1.25766e+05 3.09298e+04 -9.48358e+04 Temperature Pressure (bar) Constr. rmsd 2.95858e+02 6.59817e+01 1.84899e-04 DD step 2294999 load imb.: force 21.9% Step Time Lambda 2295000 45900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91652e+03 1.22894e+04 1.94313e+01 5.95794e+01 -9.09558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53888e+04 -1.54050e+04 -1.26465e+05 3.13259e+04 -9.51387e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 -2.55604e+01 1.88938e-04 DD step 2295499 load imb.: force 18.6% Step Time Lambda 2295500 45910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95165e+03 1.21935e+04 2.09525e+01 7.97082e+01 -9.14140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49216e+04 -1.52764e+04 -1.26366e+05 3.11607e+04 -9.52055e+04 Temperature Pressure (bar) Constr. rmsd 2.98068e+02 4.81591e+00 1.88606e-04 DD step 2295999 load imb.: force 21.4% Step Time Lambda 2296000 45920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06636e+03 1.21365e+04 3.23507e+01 6.09581e+01 -9.12631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49122e+04 -1.52658e+04 -1.26145e+05 3.11838e+04 -9.49613e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 -2.26414e+00 1.88949e-04 DD step 2296499 load imb.: force 25.0% Step Time Lambda 2296500 45930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97986e+03 1.22575e+04 2.62621e+01 5.29960e+01 -9.14897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51422e+04 -1.53004e+04 -1.26616e+05 3.16212e+04 -9.49945e+04 Temperature Pressure (bar) Constr. rmsd 3.02472e+02 1.85086e+01 1.97308e-04 DD step 2296999 load imb.: force 25.8% Step Time Lambda 2297000 45940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02625e+03 1.24404e+04 1.34706e+01 5.22882e+01 -9.12136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52679e+04 -1.54511e+04 -1.26400e+05 3.13779e+04 -9.50223e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 -4.16128e+00 1.91197e-04 DD step 2297499 load imb.: force 17.5% Step Time Lambda 2297500 45950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03181e+03 1.24293e+04 3.70134e+01 4.96563e+01 -9.16631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48011e+04 -1.53956e+04 -1.26312e+05 3.12907e+04 -9.50214e+04 Temperature Pressure (bar) Constr. rmsd 2.99311e+02 -8.36713e+00 1.93918e-04 DD step 2297999 load imb.: force 19.4% Step Time Lambda 2298000 45960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06300e+03 1.22936e+04 1.31075e+01 5.55450e+01 -9.13654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46392e+04 -1.52459e+04 -1.25825e+05 3.11407e+04 -9.46845e+04 Temperature Pressure (bar) Constr. rmsd 2.97876e+02 2.71017e+01 1.86901e-04 DD step 2298499 load imb.: force 20.5% Step Time Lambda 2298500 45970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97932e+03 1.22793e+04 1.78851e+01 6.21232e+01 -9.09467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54239e+04 -1.53409e+04 -1.26373e+05 3.14155e+04 -9.49573e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 2.65264e+01 1.92710e-04 DD step 2298999 load imb.: force 19.1% Step Time Lambda 2299000 45980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03132e+03 1.22530e+04 3.75085e+01 6.21304e+01 -9.17335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42764e+04 -1.51753e+04 -1.25801e+05 3.17367e+04 -9.40645e+04 Temperature Pressure (bar) Constr. rmsd 3.03577e+02 -1.51841e+02 1.92470e-04 DD step 2299499 load imb.: force 28.7% Step Time Lambda 2299500 45990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11486e+03 1.23773e+04 3.03528e+01 7.14098e+01 -9.09275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47842e+04 -1.53455e+04 -1.25463e+05 3.12705e+04 -9.41929e+04 Temperature Pressure (bar) Constr. rmsd 2.99117e+02 1.25792e+01 1.86434e-04 DD step 2299999 load imb.: force 16.8% Step Time Lambda 2300000 46000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02771e+03 1.21886e+04 2.91641e+01 9.54420e+01 -9.11427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41218e+04 -1.51788e+04 -1.25102e+05 3.12876e+04 -9.38148e+04 Temperature Pressure (bar) Constr. rmsd 2.99281e+02 -6.52366e+01 2.04357e-04 DD step 2300499 load imb.: force 19.2% Step Time Lambda 2300500 46010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03415e+03 1.23398e+04 2.72490e+01 6.56189e+01 -9.05404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48665e+04 -1.52903e+04 -1.25230e+05 3.12390e+04 -9.39915e+04 Temperature Pressure (bar) Constr. rmsd 2.98816e+02 4.39234e+01 2.04510e-04 DD step 2300999 load imb.: force 22.9% Step Time Lambda 2301000 46020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14164e+03 1.22575e+04 3.04684e+01 5.89367e+01 -9.10858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45922e+04 -1.51670e+04 -1.25356e+05 3.13554e+04 -9.40010e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 5.58864e+01 1.94556e-04 DD step 2301499 load imb.: force 17.6% Step Time Lambda 2301500 46030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14518e+03 1.24752e+04 3.87324e+01 6.70251e+01 -9.10222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47322e+04 -1.52721e+04 -1.25300e+05 3.19454e+04 -9.33549e+04 Temperature Pressure (bar) Constr. rmsd 3.05574e+02 9.59865e+00 1.96945e-04 DD step 2301999 load imb.: force 21.0% Step Time Lambda 2302000 46040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74185e+03 1.23479e+04 3.60843e+01 5.90697e+01 -9.12996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52744e+04 -1.52915e+04 -1.26681e+05 3.15180e+04 -9.51626e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 1.63176e+01 2.06409e-04 DD step 2302499 load imb.: force 21.2% Step Time Lambda 2302500 46050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08232e+03 1.23517e+04 2.71414e+01 6.46184e+01 -9.13515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52082e+04 -1.53270e+04 -1.26361e+05 3.14797e+04 -9.48812e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 6.79676e+01 1.96725e-04 DD step 2302999 load imb.: force 23.8% Step Time Lambda 2303000 46060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99613e+03 1.22284e+04 2.67977e+01 5.05983e+01 -9.14894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49215e+04 -1.52567e+04 -1.26366e+05 3.08810e+04 -9.54848e+04 Temperature Pressure (bar) Constr. rmsd 2.95392e+02 1.19536e+01 1.96272e-04 DD step 2303499 load imb.: force 18.6% Step Time Lambda 2303500 46070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07351e+03 1.23616e+04 3.78886e+01 5.44625e+01 -9.11880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52832e+04 -1.53246e+04 -1.26268e+05 3.15773e+04 -9.46911e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 -3.59155e+01 2.00965e-04 DD step 2303999 load imb.: force 24.2% Step Time Lambda 2304000 46080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05296e+03 1.23497e+04 3.54668e+01 5.81681e+01 -9.14129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57046e+04 -1.52897e+04 -1.26911e+05 3.11828e+04 -9.57282e+04 Temperature Pressure (bar) Constr. rmsd 2.98279e+02 6.62804e+01 1.92554e-04 DD step 2304499 load imb.: force 21.4% Step Time Lambda 2304500 46090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82532e+03 1.22610e+04 3.33499e+01 6.54269e+01 -9.06906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49361e+04 -1.52527e+04 -1.25694e+05 3.13641e+04 -9.43303e+04 Temperature Pressure (bar) Constr. rmsd 3.00012e+02 4.17494e+01 1.94058e-04 DD step 2304999 load imb.: force 18.1% Step Time Lambda 2305000 46100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84848e+03 1.23970e+04 4.32838e+01 6.02172e+01 -9.08674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51186e+04 -1.51950e+04 -1.25832e+05 3.11648e+04 -9.46672e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 3.80936e+01 2.01658e-04 DD step 2305499 load imb.: force 17.1% Step Time Lambda 2305500 46110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07258e+03 1.26804e+04 2.75300e+01 8.58187e+01 -9.07655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.62071e+04 -1.55606e+04 -1.26667e+05 3.15934e+04 -9.50733e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 5.50856e+01 2.02135e-04 DD step 2305999 load imb.: force 19.1% Step Time Lambda 2306000 46120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10992e+03 1.22371e+04 1.93629e+01 5.02642e+01 -9.13066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43001e+04 -1.52205e+04 -1.25411e+05 3.11546e+04 -9.42560e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 -8.60210e+01 2.13495e-04 DD step 2306499 load imb.: force 20.4% Step Time Lambda 2306500 46130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22847e+03 1.22994e+04 3.98742e+01 6.41601e+01 -9.09086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49512e+04 -1.53447e+04 -1.25573e+05 3.15953e+04 -9.39773e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 7.84595e+00 2.02521e-04 DD step 2306999 load imb.: force 19.1% Step Time Lambda 2307000 46140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82351e+03 1.21003e+04 3.68980e+01 7.80693e+01 -9.12191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47094e+04 -1.51783e+04 -1.26068e+05 3.12727e+04 -9.47953e+04 Temperature Pressure (bar) Constr. rmsd 2.99139e+02 -5.08333e+01 1.83077e-04 DD step 2307499 load imb.: force 23.3% Step Time Lambda 2307500 46150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15155e+03 1.24461e+04 3.72626e+01 5.76804e+01 -9.12370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50174e+04 -1.55094e+04 -1.26071e+05 3.13584e+04 -9.47128e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 1.36318e+01 1.98136e-04 DD step 2307999 load imb.: force 23.7% Step Time Lambda 2308000 46160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92345e+03 1.24453e+04 2.71525e+01 6.02909e+01 -9.09715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54245e+04 -1.54333e+04 -1.26373e+05 3.16595e+04 -9.47136e+04 Temperature Pressure (bar) Constr. rmsd 3.02839e+02 -6.74029e+01 1.94276e-04 DD step 2308499 load imb.: force 20.0% Step Time Lambda 2308500 46170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04965e+03 1.24514e+04 2.48558e+01 5.50904e+01 -9.12336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48711e+04 -1.52481e+04 -1.25772e+05 3.17036e+04 -9.40682e+04 Temperature Pressure (bar) Constr. rmsd 3.03261e+02 -3.13285e+00 1.96894e-04 DD step 2308999 load imb.: force 18.9% Step Time Lambda 2309000 46180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02050e+03 1.21736e+04 3.25675e+01 6.01367e+01 -9.11747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43736e+04 -1.52760e+04 -1.25537e+05 3.09524e+04 -9.45850e+04 Temperature Pressure (bar) Constr. rmsd 2.96074e+02 1.41503e+01 1.89594e-04 DD step 2309499 load imb.: force 19.5% Step Time Lambda 2309500 46190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97627e+03 1.22550e+04 3.33922e+01 7.13528e+01 -9.11397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40239e+04 -1.51166e+04 -1.24944e+05 3.15077e+04 -9.34365e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 -3.84744e+00 1.89732e-04 DD step 2309999 load imb.: force 21.4% Step Time Lambda 2310000 46200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19322e+03 1.19470e+04 2.10115e+01 5.91603e+01 -9.08610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43849e+04 -1.51705e+04 -1.25196e+05 3.12893e+04 -9.39067e+04 Temperature Pressure (bar) Constr. rmsd 2.99297e+02 9.43691e+01 1.94319e-04 DD step 2310499 load imb.: force 20.7% Step Time Lambda 2310500 46210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87230e+03 1.24990e+04 5.10856e+01 5.35853e+01 -9.03295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54084e+04 -1.53127e+04 -1.25575e+05 3.14781e+04 -9.40965e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 -2.99818e+00 1.89133e-04 DD step 2310999 load imb.: force 20.1% Step Time Lambda 2311000 46220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09260e+03 1.22198e+04 3.51937e+01 7.77891e+01 -9.08923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43652e+04 -1.53163e+04 -1.25148e+05 3.10693e+04 -9.40791e+04 Temperature Pressure (bar) Constr. rmsd 2.97193e+02 -2.74285e+01 1.91431e-04 DD step 2311499 load imb.: force 20.7% Step Time Lambda 2311500 46230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12580e+03 1.23863e+04 3.97579e+01 5.67472e+01 -9.16566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51083e+04 -1.52586e+04 -1.26415e+05 3.10173e+04 -9.53975e+04 Temperature Pressure (bar) Constr. rmsd 2.96696e+02 -1.66920e+01 1.88807e-04 DD step 2311999 load imb.: force 19.6% Step Time Lambda 2312000 46240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21834e+03 1.24990e+04 4.07707e+01 6.58212e+01 -9.10591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53635e+04 -1.54093e+04 -1.26008e+05 3.17422e+04 -9.42656e+04 Temperature Pressure (bar) Constr. rmsd 3.03630e+02 -1.49225e+00 2.05746e-04 DD step 2312499 load imb.: force 19.8% Step Time Lambda 2312500 46250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00326e+03 1.21687e+04 3.01227e+01 6.52898e+01 -9.11917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49718e+04 -1.52847e+04 -1.26181e+05 3.14518e+04 -9.47291e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 5.86602e+00 1.86348e-04 DD step 2312999 load imb.: force 16.6% Step Time Lambda 2313000 46260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07722e+03 1.21334e+04 2.14462e+01 5.18737e+01 -9.13063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46247e+04 -1.51675e+04 -1.25815e+05 3.20989e+04 -9.37157e+04 Temperature Pressure (bar) Constr. rmsd 3.07041e+02 3.97072e+01 2.08835e-04 DD step 2313499 load imb.: force 18.5% Step Time Lambda 2313500 46270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30474e+03 1.24464e+04 3.84291e+01 5.43583e+01 -9.10303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53690e+04 -1.55835e+04 -1.26139e+05 3.10294e+04 -9.51095e+04 Temperature Pressure (bar) Constr. rmsd 2.96811e+02 2.21301e+01 1.79271e-04 DD step 2313999 load imb.: force 16.6% Step Time Lambda 2314000 46280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08164e+03 1.23883e+04 3.13314e+01 6.24724e+01 -9.16010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51243e+04 -1.52299e+04 -1.26391e+05 3.11728e+04 -9.52186e+04 Temperature Pressure (bar) Constr. rmsd 2.98183e+02 1.06356e+01 1.91029e-04 DD step 2314499 load imb.: force 20.0% Step Time Lambda 2314500 46290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04041e+03 1.23261e+04 3.27949e+01 5.46883e+01 -9.07063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46251e+04 -1.52485e+04 -1.25126e+05 3.14349e+04 -9.36910e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 -9.36794e+01 1.92426e-04 DD step 2314999 load imb.: force 20.0% Step Time Lambda 2315000 46300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02235e+03 1.21939e+04 3.44372e+01 6.61623e+01 -9.09517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45624e+04 -1.53130e+04 -1.25510e+05 3.10947e+04 -9.44156e+04 Temperature Pressure (bar) Constr. rmsd 2.97436e+02 -3.78952e+01 1.84499e-04 DD step 2315499 load imb.: force 21.8% Step Time Lambda 2315500 46310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08285e+03 1.24881e+04 4.48093e+01 6.64306e+01 -9.11513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50015e+04 -1.52677e+04 -1.25738e+05 3.13241e+04 -9.44142e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 -1.70408e+01 1.96189e-04 DD step 2315999 load imb.: force 21.2% Step Time Lambda 2316000 46320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98822e+03 1.22025e+04 2.72585e+01 5.37440e+01 -9.10155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52373e+04 -1.53312e+04 -1.26312e+05 3.10072e+04 -9.53052e+04 Temperature Pressure (bar) Constr. rmsd 2.96599e+02 1.00643e+02 1.99800e-04 DD step 2316499 load imb.: force 18.2% Step Time Lambda 2316500 46330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05624e+03 1.22197e+04 3.96510e+01 6.42945e+01 -9.03818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52121e+04 -1.52545e+04 -1.25468e+05 3.12947e+04 -9.41737e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 -4.41581e+01 1.95948e-04 DD step 2316999 load imb.: force 17.4% Step Time Lambda 2317000 46340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17259e+03 1.23898e+04 5.28673e+01 8.33487e+01 -9.07515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53747e+04 -1.53042e+04 -1.25732e+05 3.19238e+04 -9.38081e+04 Temperature Pressure (bar) Constr. rmsd 3.05367e+02 -5.41617e+01 1.88589e-04 DD step 2317499 load imb.: force 21.4% Step Time Lambda 2317500 46350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10440e+03 1.24973e+04 3.47140e+01 6.63173e+01 -9.06747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52314e+04 -1.53839e+04 -1.25587e+05 3.17966e+04 -9.37907e+04 Temperature Pressure (bar) Constr. rmsd 3.04150e+02 -2.77732e+01 2.01984e-04 DD step 2317999 load imb.: force 18.3% Step Time Lambda 2318000 46360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15834e+03 1.23053e+04 3.34444e+01 4.61180e+01 -9.13989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55219e+04 -1.53964e+04 -1.26774e+05 3.20009e+04 -9.47732e+04 Temperature Pressure (bar) Constr. rmsd 3.06104e+02 -2.25936e+01 2.02656e-04 DD step 2318499 load imb.: force 19.3% Step Time Lambda 2318500 46370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02638e+03 1.20806e+04 3.16939e+01 4.35008e+01 -9.13749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48681e+04 -1.52610e+04 -1.26322e+05 3.17854e+04 -9.45364e+04 Temperature Pressure (bar) Constr. rmsd 3.04043e+02 8.88366e+00 2.06918e-04 DD step 2318999 load imb.: force 19.6% Step Time Lambda 2319000 46380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18303e+03 1.22574e+04 2.92869e+01 5.93015e+01 -9.11494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45338e+04 -1.53921e+04 -1.25546e+05 3.12187e+04 -9.43275e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 -5.05624e+01 1.87148e-04 DD step 2319499 load imb.: force 23.9% Step Time Lambda 2319500 46390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12510e+03 1.19689e+04 3.50655e+01 7.25930e+01 -9.10984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44742e+04 -1.51758e+04 -1.25547e+05 3.15401e+04 -9.40066e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 5.34814e+01 1.97020e-04 DD step 2319999 load imb.: force 21.9% Step Time Lambda 2320000 46400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21394e+03 1.21905e+04 2.37468e+01 6.84922e+01 -9.15473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48613e+04 -1.53375e+04 -1.26249e+05 3.15259e+04 -9.47235e+04 Temperature Pressure (bar) Constr. rmsd 3.01561e+02 -1.96287e+01 1.93561e-04 DD step 2320499 load imb.: force 18.8% Step Time Lambda 2320500 46410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13913e+03 1.23528e+04 3.04544e+01 5.85993e+01 -9.12075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41301e+04 -1.53496e+04 -1.25106e+05 3.12992e+04 -9.38070e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 -2.09680e+01 1.82254e-04 DD step 2320999 load imb.: force 18.8% Step Time Lambda 2321000 46420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15746e+03 1.23230e+04 2.89991e+01 7.42729e+01 -9.12539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52711e+04 -1.53544e+04 -1.26296e+05 3.12617e+04 -9.50339e+04 Temperature Pressure (bar) Constr. rmsd 2.99034e+02 9.58738e+01 1.97294e-04 DD step 2321499 load imb.: force 20.7% Step Time Lambda 2321500 46430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98851e+03 1.22114e+04 3.39131e+01 8.63516e+01 -9.08174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47298e+04 -1.53062e+04 -1.25533e+05 3.13364e+04 -9.41967e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 1.97955e+00 1.98745e-04 DD step 2321999 load imb.: force 19.5% Step Time Lambda 2322000 46440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06585e+03 1.23654e+04 3.22503e+01 6.57349e+01 -9.14067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52687e+04 -1.52185e+04 -1.26365e+05 3.10047e+04 -9.53599e+04 Temperature Pressure (bar) Constr. rmsd 2.96575e+02 1.33227e+02 1.93617e-04 DD step 2322499 load imb.: force 19.6% Step Time Lambda 2322500 46450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24866e+03 1.23510e+04 3.77849e+01 7.09652e+01 -9.10231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48579e+04 -1.53607e+04 -1.25533e+05 3.15226e+04 -9.40107e+04 Temperature Pressure (bar) Constr. rmsd 3.01529e+02 -2.69111e+01 1.95961e-04 DD step 2322999 load imb.: force 20.2% Step Time Lambda 2323000 46460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96418e+03 1.19533e+04 3.03144e+01 5.14342e+01 -9.11126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40226e+04 -1.49933e+04 -1.25129e+05 3.15468e+04 -9.35825e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 -8.36382e+01 1.89151e-04 DD step 2323499 load imb.: force 21.5% Step Time Lambda 2323500 46470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88701e+03 1.23566e+04 3.01405e+01 5.24454e+01 -9.13152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47576e+04 -1.52464e+04 -1.25993e+05 3.11277e+04 -9.48652e+04 Temperature Pressure (bar) Constr. rmsd 2.97752e+02 -6.72118e+01 1.95336e-04 DD step 2323999 load imb.: force 20.3% Step Time Lambda 2324000 46480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88581e+03 1.23261e+04 3.29859e+01 6.54708e+01 -9.12081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49430e+04 -1.52338e+04 -1.26075e+05 3.20238e+04 -9.40507e+04 Temperature Pressure (bar) Constr. rmsd 3.06323e+02 -2.40795e+01 1.92081e-04 DD step 2324499 load imb.: force 18.8% Step Time Lambda 2324500 46490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02276e+03 1.22212e+04 4.00183e+01 5.54338e+01 -9.07829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45572e+04 -1.51591e+04 -1.25160e+05 3.16271e+04 -9.35326e+04 Temperature Pressure (bar) Constr. rmsd 3.02529e+02 -8.06043e+01 1.93939e-04 DD step 2324999 load imb.: force 17.5% Step Time Lambda 2325000 46500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12439e+03 1.23146e+04 2.93531e+01 6.81504e+01 -9.11613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45969e+04 -1.52942e+04 -1.25516e+05 3.15266e+04 -9.39894e+04 Temperature Pressure (bar) Constr. rmsd 3.01567e+02 -3.03665e+01 1.96958e-04 DD step 2325499 load imb.: force 22.6% Step Time Lambda 2325500 46510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89040e+03 1.23463e+04 4.95208e+01 8.00657e+01 -9.09290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51212e+04 -1.52597e+04 -1.25944e+05 3.17486e+04 -9.41950e+04 Temperature Pressure (bar) Constr. rmsd 3.03691e+02 8.38000e+01 1.99728e-04 DD step 2325999 load imb.: force 19.7% Step Time Lambda 2326000 46520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11595e+03 1.23902e+04 3.26193e+01 5.70651e+01 -9.12742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47461e+04 -1.52580e+04 -1.25682e+05 3.08710e+04 -9.48115e+04 Temperature Pressure (bar) Constr. rmsd 2.95296e+02 -5.69855e+01 2.01502e-04 DD step 2326499 load imb.: force 22.5% Step Time Lambda 2326500 46530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07128e+03 1.22912e+04 2.47704e+01 6.55809e+01 -9.12906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49974e+04 -1.52780e+04 -1.26113e+05 3.14271e+04 -9.46860e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 6.74391e+00 2.09193e-04 DD step 2326999 load imb.: force 21.5% Step Time Lambda 2327000 46540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94459e+03 1.20528e+04 4.16008e+01 5.86358e+01 -9.11893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44218e+04 -1.52317e+04 -1.25745e+05 3.15648e+04 -9.41804e+04 Temperature Pressure (bar) Constr. rmsd 3.01933e+02 -1.68276e+01 1.92825e-04 DD step 2327499 load imb.: force 18.8% Step Time Lambda 2327500 46550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08499e+03 1.23372e+04 5.22001e+01 5.08457e+01 -9.12295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42375e+04 -1.52147e+04 -1.25156e+05 3.18540e+04 -9.33024e+04 Temperature Pressure (bar) Constr. rmsd 3.04699e+02 -5.02336e+01 2.11923e-04 DD step 2327999 load imb.: force 18.9% Step Time Lambda 2328000 46560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87659e+03 1.21727e+04 3.31476e+01 1.03249e+02 -9.16857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40687e+04 -1.51410e+04 -1.25710e+05 3.10729e+04 -9.46369e+04 Temperature Pressure (bar) Constr. rmsd 2.97227e+02 -3.03913e+01 2.12595e-04 DD step 2328499 load imb.: force 18.7% Step Time Lambda 2328500 46570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96760e+03 1.22342e+04 4.41302e+01 8.42279e+01 -9.06952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49979e+04 -1.52238e+04 -1.25587e+05 3.13809e+04 -9.42059e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 -3.65569e+01 1.90959e-04 DD step 2328999 load imb.: force 22.1% Step Time Lambda 2329000 46580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08585e+03 1.22164e+04 3.54081e+01 8.26543e+01 -9.07918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43590e+04 -1.52462e+04 -1.24977e+05 3.14938e+04 -9.34829e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 4.92117e+01 1.92152e-04 DD step 2329499 load imb.: force 18.9% Step Time Lambda 2329500 46590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24704e+03 1.23037e+04 4.00411e+01 6.56740e+01 -9.13311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48847e+04 -1.52495e+04 -1.25809e+05 3.21181e+04 -9.36907e+04 Temperature Pressure (bar) Constr. rmsd 3.07225e+02 1.08092e+02 1.98450e-04 DD step 2329999 load imb.: force 19.3% Step Time Lambda 2330000 46600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00458e+03 1.23687e+04 4.01063e+01 6.16325e+01 -9.13862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41899e+04 -1.52518e+04 -1.25353e+05 3.12123e+04 -9.41405e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 -7.30914e+01 1.87464e-04 DD step 2330499 load imb.: force 19.7% Step Time Lambda 2330500 46610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16864e+03 1.24374e+04 2.55364e+01 6.30002e+01 -9.11499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50995e+04 -1.53257e+04 -1.25881e+05 3.12387e+04 -9.46419e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 -3.15255e+01 1.98838e-04 DD step 2330999 load imb.: force 16.8% Step Time Lambda 2331000 46620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10250e+03 1.22809e+04 3.54999e+01 6.28549e+01 -9.10980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46185e+04 -1.51808e+04 -1.25416e+05 3.14871e+04 -9.39286e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 2.22077e+01 1.94311e-04 DD step 2331499 load imb.: force 20.5% Step Time Lambda 2331500 46630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21594e+03 1.23628e+04 2.95959e+01 6.05414e+01 -9.08357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56419e+04 -1.53855e+04 -1.26194e+05 3.14288e+04 -9.47654e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 5.91046e+01 2.04723e-04 DD step 2331999 load imb.: force 20.4% Step Time Lambda 2332000 46640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98021e+03 1.23208e+04 3.86070e+01 7.46334e+01 -9.15134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49025e+04 -1.52936e+04 -1.26295e+05 3.09522e+04 -9.53430e+04 Temperature Pressure (bar) Constr. rmsd 2.96073e+02 3.31609e+01 1.84764e-04 DD step 2332499 load imb.: force 17.7% Step Time Lambda 2332500 46650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15377e+03 1.21999e+04 5.19595e+01 8.33594e+01 -9.12693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48750e+04 -1.52693e+04 -1.25925e+05 3.12764e+04 -9.46481e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 7.83814e+01 1.92333e-04 DD step 2332999 load imb.: force 21.4% Step Time Lambda 2333000 46660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07776e+03 1.22765e+04 4.11020e+01 7.48317e+01 -9.12072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50352e+04 -1.53321e+04 -1.26104e+05 3.18103e+04 -9.42940e+04 Temperature Pressure (bar) Constr. rmsd 3.04281e+02 5.52572e+01 2.09366e-04 DD step 2333499 load imb.: force 22.3% Step Time Lambda 2333500 46670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06817e+03 1.22535e+04 3.94948e+01 8.15308e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54381e+04 -1.53808e+04 -1.26459e+05 3.14147e+04 -9.50442e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 2.85589e+01 1.84306e-04 DD step 2333999 load imb.: force 18.6% Step Time Lambda 2334000 46680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97437e+03 1.23773e+04 3.23782e+01 5.05149e+01 -9.09749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47263e+04 -1.52066e+04 -1.25473e+05 3.14254e+04 -9.40478e+04 Temperature Pressure (bar) Constr. rmsd 3.00600e+02 -4.55116e+01 2.01929e-04 DD step 2334499 load imb.: force 17.4% Step Time Lambda 2334500 46690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92429e+03 1.21892e+04 3.96113e+01 4.13003e+01 -9.12070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51757e+04 -1.52054e+04 -1.26394e+05 3.13321e+04 -9.50616e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 9.13652e+01 1.95340e-04 DD step 2334999 load imb.: force 19.5% Step Time Lambda 2335000 46700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04032e+03 1.20931e+04 2.18187e+01 5.71126e+01 -9.08993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52835e+04 -1.52906e+04 -1.26261e+05 3.13606e+04 -9.49004e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 3.59903e+01 1.96516e-04 DD step 2335499 load imb.: force 19.7% Step Time Lambda 2335500 46710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05363e+03 1.22413e+04 4.04260e+01 7.89180e+01 -9.17017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46709e+04 -1.52943e+04 -1.26253e+05 3.16277e+04 -9.46249e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 -3.00436e+01 1.99167e-04 DD step 2335999 load imb.: force 17.9% Step Time Lambda 2336000 46720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99207e+03 1.22924e+04 2.70618e+01 8.64490e+01 -9.08983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49912e+04 -1.52651e+04 -1.25757e+05 3.11190e+04 -9.46376e+04 Temperature Pressure (bar) Constr. rmsd 2.97668e+02 4.66532e+01 1.81448e-04 DD step 2336499 load imb.: force 19.1% Step Time Lambda 2336500 46730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11881e+03 1.20419e+04 2.37237e+01 9.16620e+01 -9.13956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42838e+04 -1.52311e+04 -1.25634e+05 3.16765e+04 -9.39580e+04 Temperature Pressure (bar) Constr. rmsd 3.03001e+02 1.40115e+01 1.99970e-04 DD step 2336999 load imb.: force 20.8% Step Time Lambda 2337000 46740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10765e+03 1.21909e+04 4.04915e+01 5.68288e+01 -9.08140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50137e+04 -1.52893e+04 -1.25721e+05 3.16718e+04 -9.40493e+04 Temperature Pressure (bar) Constr. rmsd 3.02956e+02 5.71449e+01 2.04243e-04 DD step 2337499 load imb.: force 20.6% Step Time Lambda 2337500 46750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10014e+03 1.22692e+04 3.05625e+01 7.19276e+01 -9.15283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51096e+04 -1.51929e+04 -1.26359e+05 3.11786e+04 -9.51804e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 1.49340e+02 2.11350e-04 DD step 2337999 load imb.: force 21.8% Step Time Lambda 2338000 46760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15402e+03 1.23558e+04 3.14407e+01 6.67659e+01 -9.11232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53167e+04 -1.52430e+04 -1.26075e+05 3.16014e+04 -9.44735e+04 Temperature Pressure (bar) Constr. rmsd 3.02283e+02 -4.26808e+01 2.10084e-04 DD step 2338499 load imb.: force 22.3% Step Time Lambda 2338500 46770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03034e+03 1.22541e+04 2.14157e+01 6.59984e+01 -9.10298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44876e+04 -1.52354e+04 -1.25381e+05 3.10724e+04 -9.43085e+04 Temperature Pressure (bar) Constr. rmsd 2.97223e+02 4.25515e+01 1.91263e-04 DD step 2338999 load imb.: force 21.8% Step Time Lambda 2339000 46780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03622e+03 1.23248e+04 4.49175e+01 6.66046e+01 -9.04672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55351e+04 -1.53383e+04 -1.25868e+05 3.13606e+04 -9.45075e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 -5.67915e+00 1.99598e-04 DD step 2339499 load imb.: force 23.5% Step Time Lambda 2339500 46790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98111e+03 1.20785e+04 5.22616e+01 5.44678e+01 -9.11207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45606e+04 -1.52103e+04 -1.25725e+05 3.14453e+04 -9.42799e+04 Temperature Pressure (bar) Constr. rmsd 3.00789e+02 1.10570e+01 2.01556e-04 DD step 2339999 load imb.: force 24.5% Step Time Lambda 2340000 46800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96820e+03 1.21369e+04 3.85027e+01 6.71706e+01 -9.16136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44473e+04 -1.50728e+04 -1.25923e+05 3.14939e+04 -9.44290e+04 Temperature Pressure (bar) Constr. rmsd 3.01254e+02 6.62962e+01 2.07118e-04 DD step 2340499 load imb.: force 20.3% Step Time Lambda 2340500 46810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03323e+03 1.23780e+04 3.21267e+01 5.67847e+01 -9.18253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48801e+04 -1.54263e+04 -1.26632e+05 3.12639e+04 -9.53676e+04 Temperature Pressure (bar) Constr. rmsd 2.99054e+02 -3.07037e+01 1.87327e-04 DD step 2340999 load imb.: force 22.6% Step Time Lambda 2341000 46820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09229e+03 1.23630e+04 2.25975e+01 7.05986e+01 -9.12292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52538e+04 -1.54504e+04 -1.26385e+05 3.14919e+04 -9.48930e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 -1.07635e+02 2.05960e-04 DD step 2341499 load imb.: force 18.6% Step Time Lambda 2341500 46830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14977e+03 1.26188e+04 2.18026e+01 4.45955e+01 -9.09954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53001e+04 -1.54622e+04 -1.25923e+05 3.10764e+04 -9.48462e+04 Temperature Pressure (bar) Constr. rmsd 2.97261e+02 1.36019e+01 1.97236e-04 DD step 2341999 load imb.: force 21.8% Step Time Lambda 2342000 46840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15454e+03 1.21381e+04 4.71131e+01 6.97146e+01 -9.11873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42018e+04 -1.52684e+04 -1.25248e+05 3.14722e+04 -9.37758e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 -4.44336e+01 1.83106e-04 DD step 2342499 load imb.: force 20.5% Step Time Lambda 2342500 46850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09533e+03 1.23280e+04 2.77028e+01 5.15616e+01 -9.12244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47167e+04 -1.53589e+04 -1.25797e+05 3.19168e+04 -9.38805e+04 Temperature Pressure (bar) Constr. rmsd 3.05300e+02 -6.91344e+01 2.03224e-04 DD step 2342999 load imb.: force 21.6% Step Time Lambda 2343000 46860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91942e+03 1.24209e+04 3.96369e+01 4.46282e+01 -9.11106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46792e+04 -1.53657e+04 -1.25731e+05 3.13819e+04 -9.43491e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 1.50198e+00 2.13045e-04 DD step 2343499 load imb.: force 20.2% Step Time Lambda 2343500 46870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05188e+03 1.23228e+04 3.64509e+01 6.22643e+01 -9.15583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47835e+04 -1.52718e+04 -1.26140e+05 3.17608e+04 -9.43793e+04 Temperature Pressure (bar) Constr. rmsd 3.03808e+02 2.84426e+01 1.89529e-04 DD step 2343999 load imb.: force 20.5% Step Time Lambda 2344000 46880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09202e+03 1.20919e+04 3.67089e+01 6.56885e+01 -9.15194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46603e+04 -1.51894e+04 -1.26083e+05 3.17066e+04 -9.43762e+04 Temperature Pressure (bar) Constr. rmsd 3.03289e+02 9.26410e+01 2.01560e-04 DD step 2344499 load imb.: force 18.3% Step Time Lambda 2344500 46890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00765e+03 1.21694e+04 4.77616e+01 8.81914e+01 -9.08107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42327e+04 -1.51938e+04 -1.24924e+05 3.12054e+04 -9.37187e+04 Temperature Pressure (bar) Constr. rmsd 2.98495e+02 1.27441e+02 1.89343e-04 DD step 2344999 load imb.: force 19.5% Step Time Lambda 2345000 46900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08974e+03 1.21110e+04 5.03598e+01 5.20903e+01 -9.13570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43997e+04 -1.51307e+04 -1.25584e+05 3.15133e+04 -9.40710e+04 Temperature Pressure (bar) Constr. rmsd 3.01440e+02 1.20068e+01 1.91446e-04 DD step 2345499 load imb.: force 23.3% Step Time Lambda 2345500 46910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04771e+03 1.21394e+04 1.96655e+01 7.10367e+01 -9.07727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45017e+04 -1.51957e+04 -1.25192e+05 3.14682e+04 -9.37241e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 5.92182e+01 1.78253e-04 DD step 2345999 load imb.: force 20.8% Step Time Lambda 2346000 46920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94614e+03 1.22002e+04 2.83441e+01 8.06532e+01 -9.11698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47248e+04 -1.51071e+04 -1.25746e+05 3.21555e+04 -9.35908e+04 Temperature Pressure (bar) Constr. rmsd 3.07583e+02 2.72967e+01 1.98866e-04 DD step 2346499 load imb.: force 18.0% Step Time Lambda 2346500 46930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11595e+03 1.21886e+04 2.35381e+01 7.01723e+01 -9.09821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43866e+04 -1.52886e+04 -1.25259e+05 3.16802e+04 -9.35788e+04 Temperature Pressure (bar) Constr. rmsd 3.03037e+02 -5.71400e+01 2.05088e-04 DD step 2346999 load imb.: force 18.5% Step Time Lambda 2347000 46940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01073e+03 1.23307e+04 3.51756e+01 5.93050e+01 -9.13653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46274e+04 -1.51570e+04 -1.25714e+05 3.21780e+04 -9.35358e+04 Temperature Pressure (bar) Constr. rmsd 3.07798e+02 -5.04817e+01 1.99922e-04 DD step 2347499 load imb.: force 18.4% Step Time Lambda 2347500 46950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24764e+03 1.21199e+04 3.58689e+01 6.03783e+01 -9.13334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43276e+04 -1.51583e+04 -1.25356e+05 3.17689e+04 -9.35867e+04 Temperature Pressure (bar) Constr. rmsd 3.03885e+02 8.77573e+01 2.03142e-04 DD step 2347999 load imb.: force 21.7% Step Time Lambda 2348000 46960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98975e+03 1.21237e+04 4.01272e+01 6.07638e+01 -9.06779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44878e+04 -1.52328e+04 -1.25184e+05 3.12653e+04 -9.39188e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 -4.09010e+01 1.88930e-04 DD step 2348499 load imb.: force 22.7% Step Time Lambda 2348500 46970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10436e+03 1.21232e+04 4.90021e+01 6.40633e+01 -9.12218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46644e+04 -1.51477e+04 -1.25693e+05 3.11956e+04 -9.44978e+04 Temperature Pressure (bar) Constr. rmsd 2.98401e+02 -4.24370e+01 1.89961e-04 DD step 2348999 load imb.: force 21.4% Step Time Lambda 2349000 46980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04755e+03 1.20558e+04 3.99264e+01 6.58234e+01 -9.10069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43896e+04 -1.51720e+04 -1.25359e+05 3.17768e+04 -9.35826e+04 Temperature Pressure (bar) Constr. rmsd 3.03960e+02 -6.17808e+01 2.00157e-04 DD step 2349499 load imb.: force 19.9% Step Time Lambda 2349500 46990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17168e+03 1.24051e+04 1.59150e+01 7.75194e+01 -9.10961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46532e+04 -1.53926e+04 -1.25472e+05 3.16273e+04 -9.38445e+04 Temperature Pressure (bar) Constr. rmsd 3.02531e+02 -5.41545e+01 2.08164e-04 DD step 2349999 load imb.: force 20.3% Step Time Lambda 2350000 47000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01300e+03 1.22030e+04 3.50648e+01 4.36688e+01 -9.13741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41604e+04 -1.52972e+04 -1.25537e+05 3.18104e+04 -9.37266e+04 Temperature Pressure (bar) Constr. rmsd 3.04282e+02 3.43614e+01 2.02122e-04 DD step 2350499 load imb.: force 18.6% Step Time Lambda 2350500 47010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01015e+03 1.24361e+04 2.69751e+01 7.08158e+01 -9.07539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53307e+04 -1.54007e+04 -1.25941e+05 3.18418e+04 -9.40994e+04 Temperature Pressure (bar) Constr. rmsd 3.04583e+02 1.24565e+02 2.06185e-04 DD step 2350999 load imb.: force 21.6% Step Time Lambda 2351000 47020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99717e+03 1.23636e+04 3.47459e+01 5.07886e+01 -9.09665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50130e+04 -1.54131e+04 -1.25946e+05 3.14941e+04 -9.44521e+04 Temperature Pressure (bar) Constr. rmsd 3.01257e+02 -3.93633e+01 2.05204e-04 DD step 2351499 load imb.: force 24.0% Step Time Lambda 2351500 47030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11873e+03 1.22780e+04 3.78210e+01 5.12760e+01 -9.11424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48551e+04 -1.52438e+04 -1.25755e+05 3.17517e+04 -9.40038e+04 Temperature Pressure (bar) Constr. rmsd 3.03720e+02 -2.99233e+01 2.00817e-04 DD step 2351999 load imb.: force 20.3% Step Time Lambda 2352000 47040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10799e+03 1.25063e+04 3.07757e+01 7.41593e+01 -9.16830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51896e+04 -1.51946e+04 -1.26348e+05 3.13582e+04 -9.49898e+04 Temperature Pressure (bar) Constr. rmsd 2.99957e+02 4.99311e+01 1.94742e-04 DD step 2352499 load imb.: force 18.4% Step Time Lambda 2352500 47050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07233e+03 1.23003e+04 3.14957e+01 5.26848e+01 -9.11101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54613e+04 -1.53403e+04 -1.26455e+05 3.17843e+04 -9.46706e+04 Temperature Pressure (bar) Constr. rmsd 3.04033e+02 5.12742e+01 2.13227e-04 DD step 2352999 load imb.: force 18.9% Step Time Lambda 2353000 47060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07142e+03 1.22005e+04 3.20412e+01 5.46899e+01 -9.04542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47785e+04 -1.52519e+04 -1.25126e+05 3.14351e+04 -9.36908e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 7.04446e+00 2.04679e-04 DD step 2353499 load imb.: force 21.3% Step Time Lambda 2353500 47070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08786e+03 1.19898e+04 2.93898e+01 6.30235e+01 -9.09184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47616e+04 -1.51029e+04 -1.25613e+05 3.15383e+04 -9.40746e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 4.11262e+01 1.86446e-04 DD step 2353999 load imb.: force 21.6% Step Time Lambda 2354000 47080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89119e+03 1.21501e+04 2.83304e+01 6.32668e+01 -9.07845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43563e+04 -1.50564e+04 -1.25064e+05 3.13916e+04 -9.36728e+04 Temperature Pressure (bar) Constr. rmsd 3.00275e+02 -6.33163e-02 2.03501e-04 DD step 2354499 load imb.: force 22.3% Step Time Lambda 2354500 47090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93711e+03 1.21923e+04 4.24340e+01 5.77716e+01 -9.09427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43286e+04 -1.51122e+04 -1.25154e+05 3.19659e+04 -9.31881e+04 Temperature Pressure (bar) Constr. rmsd 3.05769e+02 4.62006e+01 1.91782e-04 DD step 2354999 load imb.: force 21.2% Step Time Lambda 2355000 47100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25956e+03 1.22056e+04 3.88903e+01 4.31661e+01 -9.08538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52440e+04 -1.51502e+04 -1.25701e+05 3.14547e+04 -9.42461e+04 Temperature Pressure (bar) Constr. rmsd 3.00879e+02 2.74020e+01 1.94058e-04 DD step 2355499 load imb.: force 19.9% Step Time Lambda 2355500 47110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86310e+03 1.20470e+04 3.92956e+01 4.77314e+01 -9.06911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48706e+04 -1.50296e+04 -1.25594e+05 3.12926e+04 -9.43016e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 7.24108e+01 1.88474e-04 DD step 2355999 load imb.: force 20.2% Step Time Lambda 2356000 47120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17767e+03 1.22619e+04 1.49611e+01 5.03212e+01 -9.04255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50896e+04 -1.53196e+04 -1.25330e+05 3.15864e+04 -9.37434e+04 Temperature Pressure (bar) Constr. rmsd 3.02139e+02 2.51569e+01 2.03468e-04 DD step 2356499 load imb.: force 19.0% Step Time Lambda 2356500 47130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20449e+03 1.21400e+04 3.46984e+01 6.62029e+01 -9.15683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44814e+04 -1.51842e+04 -1.25788e+05 3.08923e+04 -9.48960e+04 Temperature Pressure (bar) Constr. rmsd 2.95500e+02 -7.01598e+01 1.87220e-04 DD step 2356999 load imb.: force 19.7% Step Time Lambda 2357000 47140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84549e+03 1.23800e+04 4.91945e+01 6.71670e+01 -9.11835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46794e+04 -1.52653e+04 -1.25786e+05 3.13986e+04 -9.43877e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 -3.34027e+01 2.02488e-04 DD step 2357499 load imb.: force 17.7% Step Time Lambda 2357500 47150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96251e+03 1.22197e+04 3.88635e+01 6.46741e+01 -9.12081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49679e+04 -1.51692e+04 -1.26059e+05 3.10999e+04 -9.49596e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 -4.56625e+01 1.91180e-04 DD step 2357999 load imb.: force 20.5% Step Time Lambda 2358000 47160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04286e+03 1.21130e+04 3.21482e+01 5.79691e+01 -9.17114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48337e+04 -1.52327e+04 -1.26532e+05 3.13684e+04 -9.51635e+04 Temperature Pressure (bar) Constr. rmsd 3.00054e+02 5.37029e+01 2.04771e-04 DD step 2358499 load imb.: force 19.3% Step Time Lambda 2358500 47170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93639e+03 1.22718e+04 5.05006e+01 6.34364e+01 -9.08149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49789e+04 -1.52852e+04 -1.25757e+05 3.10057e+04 -9.47512e+04 Temperature Pressure (bar) Constr. rmsd 2.96585e+02 -2.87846e+01 1.85451e-04 DD step 2358999 load imb.: force 21.9% Step Time Lambda 2359000 47180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18254e+03 1.23270e+04 3.18463e+01 4.23846e+01 -9.10742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50606e+04 -1.53767e+04 -1.25928e+05 3.11770e+04 -9.47508e+04 Temperature Pressure (bar) Constr. rmsd 2.98224e+02 -1.05730e+02 1.90124e-04 DD step 2359499 load imb.: force 20.8% Step Time Lambda 2359500 47190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07427e+03 1.21407e+04 3.59361e+01 6.12010e+01 -9.11022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48253e+04 -1.51668e+04 -1.25782e+05 3.16006e+04 -9.41817e+04 Temperature Pressure (bar) Constr. rmsd 3.02275e+02 6.51796e+01 2.00065e-04 DD step 2359999 load imb.: force 24.6% Step Time Lambda 2360000 47200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11524e+03 1.24189e+04 4.13380e+01 4.94488e+01 -9.12435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54628e+04 -1.53498e+04 -1.26431e+05 3.15908e+04 -9.48403e+04 Temperature Pressure (bar) Constr. rmsd 3.02181e+02 -2.81772e+01 1.99278e-04 DD step 2360499 load imb.: force 21.8% Step Time Lambda 2360500 47210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94931e+03 1.24434e+04 3.70098e+01 5.72721e+01 -9.11971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51651e+04 -1.54364e+04 -1.26312e+05 3.16409e+04 -9.46707e+04 Temperature Pressure (bar) Constr. rmsd 3.02660e+02 -7.72918e+01 1.94978e-04 DD step 2360999 load imb.: force 20.0% Step Time Lambda 2361000 47220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97679e+03 1.20273e+04 4.37470e+01 6.22093e+01 -9.14427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40660e+04 -1.52015e+04 -1.25600e+05 3.16983e+04 -9.39019e+04 Temperature Pressure (bar) Constr. rmsd 3.03210e+02 2.72436e+01 1.93029e-04 DD step 2361499 load imb.: force 22.5% Step Time Lambda 2361500 47230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79963e+03 1.22220e+04 3.78704e+01 8.59544e+01 -9.09887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46889e+04 -1.50375e+04 -1.25570e+05 3.10841e+04 -9.44855e+04 Temperature Pressure (bar) Constr. rmsd 2.97335e+02 -7.27470e+01 1.94549e-04 DD step 2361999 load imb.: force 18.0% Step Time Lambda 2362000 47240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13336e+03 1.20809e+04 3.19462e+01 6.30009e+01 -9.11940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42334e+04 -1.50493e+04 -1.25167e+05 3.15751e+04 -9.35924e+04 Temperature Pressure (bar) Constr. rmsd 3.02031e+02 -1.42242e+01 1.93878e-04 DD step 2362499 load imb.: force 17.1% Step Time Lambda 2362500 47250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09479e+03 1.21125e+04 4.22573e+01 5.50318e+01 -9.09121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48212e+04 -1.51848e+04 -1.25613e+05 3.15713e+04 -9.40422e+04 Temperature Pressure (bar) Constr. rmsd 3.01995e+02 4.11149e+01 2.02430e-04 DD step 2362999 load imb.: force 17.3% Step Time Lambda 2363000 47260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04096e+03 1.21300e+04 3.19552e+01 7.10756e+01 -9.15605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41742e+04 -1.51672e+04 -1.25628e+05 3.14644e+04 -9.41636e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 -1.45031e+01 2.04789e-04 DD step 2363499 load imb.: force 23.5% Step Time Lambda 2363500 47270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05639e+03 1.23072e+04 4.18458e+01 6.62235e+01 -9.13454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47177e+04 -1.52061e+04 -1.25797e+05 3.12180e+04 -9.45795e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 -8.13962e+00 1.91499e-04 DD step 2363999 load imb.: force 22.0% Step Time Lambda 2364000 47280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03288e+03 1.23205e+04 3.23203e+01 8.04885e+01 -9.14096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48268e+04 -1.52094e+04 -1.25980e+05 3.14571e+04 -9.45225e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 -1.02458e+01 1.96714e-04 DD step 2364499 load imb.: force 17.8% Step Time Lambda 2364500 47290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94024e+03 1.20409e+04 5.07617e+01 7.39646e+01 -9.07300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44850e+04 -1.50562e+04 -1.25165e+05 3.08408e+04 -9.43245e+04 Temperature Pressure (bar) Constr. rmsd 2.95007e+02 3.70076e+01 2.08767e-04 DD step 2364999 load imb.: force 20.8% Step Time Lambda 2365000 47300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13251e+03 1.21774e+04 4.69468e+01 5.74239e+01 -9.15626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46922e+04 -1.51901e+04 -1.26031e+05 3.11518e+04 -9.48789e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 -2.71403e+00 1.87837e-04 DD step 2365499 load imb.: force 21.2% Step Time Lambda 2365500 47310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21127e+03 1.24107e+04 2.94578e+01 6.79633e+01 -9.10538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49286e+04 -1.52720e+04 -1.25535e+05 3.18754e+04 -9.36595e+04 Temperature Pressure (bar) Constr. rmsd 3.04904e+02 7.21010e-01 1.87723e-04 DD step 2365999 load imb.: force 21.0% Step Time Lambda 2366000 47320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09370e+03 1.21743e+04 3.05052e+01 6.11304e+01 -9.11272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46473e+04 -1.51644e+04 -1.25579e+05 3.13670e+04 -9.42122e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 -4.15056e+01 1.91634e-04 DD step 2366499 load imb.: force 21.9% Step Time Lambda 2366500 47330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97997e+03 1.19623e+04 4.39740e+01 7.55013e+01 -9.14489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44016e+04 -1.49666e+04 -1.25755e+05 3.10374e+04 -9.47180e+04 Temperature Pressure (bar) Constr. rmsd 2.96888e+02 9.23606e+01 2.05506e-04 DD step 2366999 load imb.: force 20.2% Step Time Lambda 2367000 47340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12090e+03 1.22650e+04 2.93441e+01 6.69519e+01 -9.08283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52835e+04 -1.53728e+04 -1.26002e+05 3.16582e+04 -9.43441e+04 Temperature Pressure (bar) Constr. rmsd 3.02826e+02 2.98718e+01 1.92896e-04 DD step 2367499 load imb.: force 19.5% Step Time Lambda 2367500 47350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01283e+03 1.20988e+04 4.62749e+01 8.36938e+01 -9.10643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49408e+04 -1.51389e+04 -1.25902e+05 3.16828e+04 -9.42196e+04 Temperature Pressure (bar) Constr. rmsd 3.03061e+02 3.07208e+01 2.14319e-04 DD step 2367999 load imb.: force 20.2% Step Time Lambda 2368000 47360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18825e+03 1.21015e+04 2.02074e+01 5.25469e+01 -9.17677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44025e+04 -1.53949e+04 -1.26203e+05 3.10857e+04 -9.51170e+04 Temperature Pressure (bar) Constr. rmsd 2.97350e+02 -7.79460e+01 1.91311e-04 DD step 2368499 load imb.: force 20.1% Step Time Lambda 2368500 47370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96340e+03 1.23396e+04 2.45045e+01 7.83391e+01 -9.09698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50994e+04 -1.53869e+04 -1.26050e+05 3.12694e+04 -9.47808e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 -4.14722e+01 1.96131e-04 DD step 2368999 load imb.: force 19.9% Step Time Lambda 2369000 47380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16541e+03 1.21632e+04 3.29430e+01 5.96150e+01 -9.19500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42694e+04 -1.53571e+04 -1.26155e+05 3.07598e+04 -9.53956e+04 Temperature Pressure (bar) Constr. rmsd 2.94232e+02 -6.80011e+01 2.09363e-04 DD step 2369499 load imb.: force 18.0% Step Time Lambda 2369500 47390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05542e+03 1.23575e+04 4.04026e+01 6.34495e+01 -9.11083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54973e+04 -1.53320e+04 -1.26421e+05 3.13374e+04 -9.50834e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 6.31758e+01 1.93492e-04 DD step 2369999 load imb.: force 17.1% Step Time Lambda 2370000 47400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09017e+03 1.21602e+04 2.71284e+01 7.12635e+01 -9.13934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44455e+04 -1.51688e+04 -1.25659e+05 3.13526e+04 -9.43064e+04 Temperature Pressure (bar) Constr. rmsd 2.99903e+02 5.70103e+01 2.01604e-04 DD step 2370499 load imb.: force 19.6% Step Time Lambda 2370500 47410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06057e+03 1.21156e+04 3.24856e+01 5.71968e+01 -9.15972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43673e+04 -1.52690e+04 -1.25968e+05 3.13227e+04 -9.46450e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 5.36561e+01 1.85687e-04 DD step 2370999 load imb.: force 18.3% Step Time Lambda 2371000 47420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11326e+03 1.21262e+04 3.96428e+01 6.90832e+01 -9.14162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46412e+04 -1.52303e+04 -1.25939e+05 3.12814e+04 -9.46581e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 1.49194e+01 2.00266e-04 DD step 2371499 load imb.: force 21.7% Step Time Lambda 2371500 47430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09099e+03 1.23592e+04 4.93250e+01 6.20505e+01 -9.11359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51346e+04 -1.52537e+04 -1.25963e+05 3.13453e+04 -9.46173e+04 Temperature Pressure (bar) Constr. rmsd 2.99833e+02 -2.58815e+01 2.05562e-04 DD step 2371999 load imb.: force 23.6% Step Time Lambda 2372000 47440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28746e+03 1.21959e+04 2.48323e+01 8.16070e+01 -9.18572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48712e+04 -1.53440e+04 -1.26483e+05 3.13663e+04 -9.51163e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 6.78965e+01 1.90460e-04 DD step 2372499 load imb.: force 20.5% Step Time Lambda 2372500 47450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89324e+03 1.22515e+04 2.65742e+01 5.32188e+01 -9.11586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44504e+04 -1.52000e+04 -1.25584e+05 3.11263e+04 -9.44581e+04 Temperature Pressure (bar) Constr. rmsd 2.97738e+02 -8.03467e+01 1.98207e-04 DD step 2372999 load imb.: force 20.2% Step Time Lambda 2373000 47460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13706e+03 1.23183e+04 4.90517e+01 5.16368e+01 -9.14305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50890e+04 -1.53151e+04 -1.26279e+05 3.23562e+04 -9.39224e+04 Temperature Pressure (bar) Constr. rmsd 3.09503e+02 -7.14353e+01 1.96004e-04 DD step 2373499 load imb.: force 17.1% Step Time Lambda 2373500 47470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01624e+03 1.21229e+04 3.05738e+01 5.04047e+01 -9.13793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48023e+04 -1.51845e+04 -1.26146e+05 3.16976e+04 -9.44484e+04 Temperature Pressure (bar) Constr. rmsd 3.03203e+02 -3.43000e+01 2.04502e-04 DD step 2373999 load imb.: force 17.6% Step Time Lambda 2374000 47480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99252e+03 1.23901e+04 3.06807e+01 5.99272e+01 -9.17660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46299e+04 -1.53386e+04 -1.26261e+05 3.16317e+04 -9.46297e+04 Temperature Pressure (bar) Constr. rmsd 3.02573e+02 5.37966e+01 1.97251e-04 DD step 2374499 load imb.: force 19.4% Step Time Lambda 2374500 47490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17754e+03 1.23565e+04 2.34490e+01 6.24741e+01 -9.08760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55037e+04 -1.53605e+04 -1.26120e+05 3.12245e+04 -9.48957e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 9.89398e+01 1.94507e-04 DD step 2374999 load imb.: force 18.3% Step Time Lambda 2375000 47500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97968e+03 1.22666e+04 4.44884e+01 6.59954e+01 -9.05734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43944e+04 -1.52944e+04 -1.24906e+05 3.12798e+04 -9.36257e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 3.89960e+01 1.87740e-04 DD step 2375499 load imb.: force 21.4% Step Time Lambda 2375500 47510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08856e+03 1.22414e+04 3.07694e+01 5.87279e+01 -9.07662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48570e+04 -1.52159e+04 -1.25420e+05 3.15894e+04 -9.38302e+04 Temperature Pressure (bar) Constr. rmsd 3.02168e+02 1.97790e+01 1.98322e-04 DD step 2375999 load imb.: force 18.8% Step Time Lambda 2376000 47520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08300e+03 1.21654e+04 2.87757e+01 5.93097e+01 -9.08290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50482e+04 -1.51794e+04 -1.25720e+05 3.11937e+04 -9.45264e+04 Temperature Pressure (bar) Constr. rmsd 2.98383e+02 8.06914e+01 1.94636e-04 DD step 2376499 load imb.: force 18.6% Step Time Lambda 2376500 47530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13006e+03 1.21806e+04 2.46293e+01 7.53377e+01 -9.08638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46306e+04 -1.53628e+04 -1.25447e+05 3.11723e+04 -9.42743e+04 Temperature Pressure (bar) Constr. rmsd 2.98178e+02 2.44278e+01 1.87644e-04 DD step 2376999 load imb.: force 20.8% Step Time Lambda 2377000 47540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21877e+03 1.23348e+04 2.70522e+01 5.42352e+01 -9.12166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51740e+04 -1.54463e+04 -1.26202e+05 3.14323e+04 -9.47697e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 2.96718e+01 1.96950e-04 DD step 2377499 load imb.: force 18.8% Step Time Lambda 2377500 47550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97561e+03 1.20138e+04 2.49813e+01 6.20601e+01 -9.11748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44670e+04 -1.51729e+04 -1.25738e+05 3.15296e+04 -9.42087e+04 Temperature Pressure (bar) Constr. rmsd 3.01596e+02 7.03434e+01 2.03434e-04 DD step 2377999 load imb.: force 17.7% Step Time Lambda 2378000 47560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16876e+03 1.21614e+04 2.79788e+01 6.16850e+01 -9.12696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46103e+04 -1.51742e+04 -1.25634e+05 3.15284e+04 -9.41059e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 7.84865e+00 2.02217e-04 DD step 2378499 load imb.: force 18.0% Step Time Lambda 2378500 47570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13729e+03 1.21069e+04 2.90067e+01 6.38298e+01 -9.13086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47778e+04 -1.52754e+04 -1.26025e+05 3.12155e+04 -9.48092e+04 Temperature Pressure (bar) Constr. rmsd 2.98592e+02 -3.23279e+01 1.85293e-04 DD step 2378999 load imb.: force 18.5% Step Time Lambda 2379000 47580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15640e+03 1.22326e+04 1.77290e+01 5.60061e+01 -9.10217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49837e+04 -1.53185e+04 -1.25861e+05 3.20187e+04 -9.38424e+04 Temperature Pressure (bar) Constr. rmsd 3.06275e+02 -4.14401e+00 1.92077e-04 DD step 2379499 load imb.: force 20.8% Step Time Lambda 2379500 47590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92551e+03 1.23581e+04 1.81255e+01 4.62736e+01 -9.08757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50869e+04 -1.52830e+04 -1.25898e+05 3.12556e+04 -9.46420e+04 Temperature Pressure (bar) Constr. rmsd 2.98975e+02 -6.14238e+00 2.00421e-04 DD step 2379999 load imb.: force 21.5% Step Time Lambda 2380000 47600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14362e+03 1.22339e+04 1.63537e+01 7.41297e+01 -9.17374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51345e+04 -1.53124e+04 -1.26716e+05 3.12222e+04 -9.54941e+04 Temperature Pressure (bar) Constr. rmsd 2.98656e+02 -2.65666e+00 1.84888e-04 DD step 2380499 load imb.: force 22.3% Step Time Lambda 2380500 47610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02808e+03 1.21867e+04 3.73699e+01 6.60873e+01 -9.12888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45044e+04 -1.53172e+04 -1.25792e+05 3.14124e+04 -9.43798e+04 Temperature Pressure (bar) Constr. rmsd 3.00475e+02 -1.84521e+01 1.98029e-04 DD step 2380999 load imb.: force 19.8% Step Time Lambda 2381000 47620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25489e+03 1.24153e+04 3.12104e+01 1.01932e+02 -9.11658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52203e+04 -1.53393e+04 -1.25922e+05 3.15915e+04 -9.43306e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 1.21537e+02 2.10583e-04 DD step 2381499 load imb.: force 21.5% Step Time Lambda 2381500 47630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21542e+03 1.20934e+04 3.27521e+01 8.99670e+01 -9.08921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43153e+04 -1.50678e+04 -1.24844e+05 3.11511e+04 -9.36926e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 -2.71542e+01 1.96371e-04 DD step 2381999 load imb.: force 20.3% Step Time Lambda 2382000 47640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13751e+03 1.21025e+04 2.72928e+01 7.09036e+01 -9.14376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43510e+04 -1.53477e+04 -1.25798e+05 3.09927e+04 -9.48054e+04 Temperature Pressure (bar) Constr. rmsd 2.96461e+02 -1.19305e+02 2.00789e-04 DD step 2382499 load imb.: force 19.4% Step Time Lambda 2382500 47650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23500e+03 1.22184e+04 3.29782e+01 7.47928e+01 -9.15247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49874e+04 -1.53345e+04 -1.26285e+05 3.13195e+04 -9.49660e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 -1.02035e+02 1.97478e-04 DD step 2382999 load imb.: force 18.7% Step Time Lambda 2383000 47660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29098e+03 1.23634e+04 2.19843e+01 6.60685e+01 -9.16226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60458e+04 -1.54070e+04 -1.27333e+05 3.12678e+04 -9.60651e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 6.93846e+01 1.98339e-04 DD step 2383499 load imb.: force 17.7% Step Time Lambda 2383500 47670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08120e+03 1.25001e+04 3.35216e+01 5.69378e+01 -9.16176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51163e+04 -1.54704e+04 -1.26533e+05 3.08910e+04 -9.56416e+04 Temperature Pressure (bar) Constr. rmsd 2.95487e+02 -3.07459e+01 1.95261e-04 DD step 2383999 load imb.: force 20.7% Step Time Lambda 2384000 47680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12979e+03 1.23763e+04 4.06969e+01 5.90794e+01 -9.10847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49559e+04 -1.53713e+04 -1.25806e+05 3.15536e+04 -9.42525e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 1.23147e+02 1.81573e-04 DD step 2384499 load imb.: force 20.7% Step Time Lambda 2384500 47690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09905e+03 1.22163e+04 3.57040e+01 5.79105e+01 -9.14349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48363e+04 -1.53056e+04 -1.26168e+05 3.11880e+04 -9.49798e+04 Temperature Pressure (bar) Constr. rmsd 2.98329e+02 -3.45295e+01 2.05436e-04 DD step 2384999 load imb.: force 18.3% Step Time Lambda 2385000 47700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21350e+03 1.21418e+04 3.10220e+01 6.47138e+01 -9.11039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46449e+04 -1.52225e+04 -1.25520e+05 3.16315e+04 -9.38888e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 -5.18875e+01 1.99916e-04 DD step 2385499 load imb.: force 17.6% Step Time Lambda 2385500 47710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02944e+03 1.19766e+04 3.58791e+01 6.29827e+01 -9.12812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45126e+04 -1.51533e+04 -1.25842e+05 3.13911e+04 -9.44511e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 6.56080e+01 1.91277e-04 DD step 2385999 load imb.: force 18.1% Step Time Lambda 2386000 47720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12391e+03 1.22073e+04 2.41453e+01 5.83047e+01 -9.10848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49335e+04 -1.52196e+04 -1.25824e+05 3.16773e+04 -9.41468e+04 Temperature Pressure (bar) Constr. rmsd 3.03009e+02 6.64487e+01 1.95397e-04 DD step 2386499 load imb.: force 16.7% Step Time Lambda 2386500 47730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12760e+03 1.22410e+04 5.10566e+01 6.90219e+01 -9.16835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47672e+04 -1.52113e+04 -1.26173e+05 3.13580e+04 -9.48153e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 -4.60323e+00 1.97671e-04 DD step 2386999 load imb.: force 18.4% Step Time Lambda 2387000 47740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87343e+03 1.21538e+04 2.21541e+01 4.29831e+01 -9.06507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47633e+04 -1.53174e+04 -1.25639e+05 3.15302e+04 -9.41089e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 3.05478e+00 1.95868e-04 DD step 2387499 load imb.: force 21.0% Step Time Lambda 2387500 47750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07976e+03 1.23633e+04 2.48110e+01 6.72861e+01 -9.08359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51194e+04 -1.54458e+04 -1.25866e+05 3.17399e+04 -9.41259e+04 Temperature Pressure (bar) Constr. rmsd 3.03608e+02 -2.66090e+00 2.05478e-04 DD step 2387999 load imb.: force 21.5% Step Time Lambda 2388000 47760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94350e+03 1.22926e+04 3.93545e+01 6.29968e+01 -9.13281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44159e+04 -1.52029e+04 -1.25608e+05 3.09743e+04 -9.46341e+04 Temperature Pressure (bar) Constr. rmsd 2.96284e+02 2.64075e+01 1.90982e-04 DD step 2388499 load imb.: force 25.7% Step Time Lambda 2388500 47770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01520e+03 1.20665e+04 3.38628e+01 6.23066e+01 -9.12792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45849e+04 -1.52163e+04 -1.25903e+05 3.13273e+04 -9.45752e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 8.34754e+00 2.07509e-04 DD step 2388999 load imb.: force 18.8% Step Time Lambda 2389000 47780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14121e+03 1.23226e+04 2.74981e+01 9.09167e+01 -9.15357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48180e+04 -1.52449e+04 -1.26016e+05 3.15202e+04 -9.44961e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 -2.62043e+00 2.04027e-04 DD step 2389499 load imb.: force 17.5% Step Time Lambda 2389500 47790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00378e+03 1.25885e+04 2.24614e+01 6.36663e+01 -9.14165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48872e+04 -1.53680e+04 -1.25993e+05 3.14017e+04 -9.45915e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 -6.82871e+01 1.91171e-04 DD step 2389999 load imb.: force 17.9% Step Time Lambda 2390000 47800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07338e+03 1.24282e+04 3.38976e+01 7.14526e+01 -9.11070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49763e+04 -1.53688e+04 -1.25845e+05 3.12129e+04 -9.46322e+04 Temperature Pressure (bar) Constr. rmsd 2.98566e+02 2.05559e+01 1.97393e-04 DD step 2390499 load imb.: force 17.3% Step Time Lambda 2390500 47810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35558e+03 1.23759e+04 2.14381e+01 9.50014e+01 -9.04950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51024e+04 -1.54034e+04 -1.25153e+05 3.14008e+04 -9.37520e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 -8.93587e+00 1.94051e-04 DD step 2390999 load imb.: force 16.7% Step Time Lambda 2391000 47820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04437e+03 1.21970e+04 3.56670e+01 6.40834e+01 -9.15011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45441e+04 -1.52916e+04 -1.25996e+05 3.11928e+04 -9.48028e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 -1.05206e+02 2.06461e-04 DD step 2391499 load imb.: force 20.7% Step Time Lambda 2391500 47830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32740e+03 1.24219e+04 3.61981e+01 8.86051e+01 -9.15810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47079e+04 -1.53242e+04 -1.25739e+05 3.14483e+04 -9.42907e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 -8.52674e+01 1.98145e-04 DD step 2391999 load imb.: force 16.1% Step Time Lambda 2392000 47840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13531e+03 1.21952e+04 2.65198e+01 7.36302e+01 -9.09345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49058e+04 -1.53432e+04 -1.25753e+05 3.12365e+04 -9.45163e+04 Temperature Pressure (bar) Constr. rmsd 2.98793e+02 -7.63534e+00 1.84278e-04 DD step 2392499 load imb.: force 19.8% Step Time Lambda 2392500 47850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98735e+03 1.21083e+04 3.26727e+01 6.44925e+01 -9.07796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44482e+04 -1.50949e+04 -1.25130e+05 3.12521e+04 -9.38777e+04 Temperature Pressure (bar) Constr. rmsd 2.98942e+02 -5.41815e+00 1.85800e-04 DD step 2392999 load imb.: force 20.3% Step Time Lambda 2393000 47860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99628e+03 1.21948e+04 4.64514e+01 6.43241e+01 -9.08992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53934e+04 -1.52058e+04 -1.26197e+05 3.14285e+04 -9.47680e+04 Temperature Pressure (bar) Constr. rmsd 3.00629e+02 1.26545e+01 1.88275e-04 DD step 2393499 load imb.: force 17.9% Step Time Lambda 2393500 47870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99952e+03 1.22224e+04 1.50906e+01 6.96933e+01 -9.07845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50868e+04 -1.53815e+04 -1.25946e+05 3.09724e+04 -9.49737e+04 Temperature Pressure (bar) Constr. rmsd 2.96266e+02 -3.63114e+01 1.92104e-04 DD step 2393999 load imb.: force 18.3% Step Time Lambda 2394000 47880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00589e+03 1.24375e+04 3.90255e+01 5.48629e+01 -9.13640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50718e+04 -1.53027e+04 -1.26201e+05 3.15665e+04 -9.46348e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -8.59747e+01 1.93215e-04 DD step 2394499 load imb.: force 19.9% Step Time Lambda 2394500 47890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19951e+03 1.21936e+04 4.83380e+01 6.17053e+01 -9.16105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44686e+04 -1.52367e+04 -1.25813e+05 3.13568e+04 -9.44558e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 -5.86033e+01 1.91404e-04 DD step 2394999 load imb.: force 17.7% Step Time Lambda 2395000 47900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01871e+03 1.21961e+04 2.95949e+01 6.18368e+01 -9.13408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51359e+04 -1.50857e+04 -1.26256e+05 3.10493e+04 -9.52067e+04 Temperature Pressure (bar) Constr. rmsd 2.97002e+02 1.44069e+02 1.83069e-04 DD step 2395499 load imb.: force 18.0% Step Time Lambda 2395500 47910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90986e+03 1.23352e+04 3.00421e+01 6.19860e+01 -9.15314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45793e+04 -1.52547e+04 -1.26028e+05 3.14350e+04 -9.45932e+04 Temperature Pressure (bar) Constr. rmsd 3.00691e+02 4.11162e+01 1.93054e-04 DD step 2395999 load imb.: force 18.0% Step Time Lambda 2396000 47920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27629e+03 1.23548e+04 2.49283e+01 5.92287e+01 -9.19702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48221e+04 -1.53062e+04 -1.26383e+05 3.07975e+04 -9.55858e+04 Temperature Pressure (bar) Constr. rmsd 2.94593e+02 -3.31287e-01 1.86123e-04 DD step 2396499 load imb.: force 20.9% Step Time Lambda 2396500 47930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97676e+03 1.22235e+04 2.90390e+01 5.11531e+01 -9.13503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49529e+04 -1.51782e+04 -1.26201e+05 3.11794e+04 -9.50216e+04 Temperature Pressure (bar) Constr. rmsd 2.98246e+02 1.87537e+00 2.00241e-04 DD step 2396999 load imb.: force 19.9% Step Time Lambda 2397000 47940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09585e+03 1.21800e+04 3.43189e+01 5.91137e+01 -9.09544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54189e+04 -1.52418e+04 -1.26246e+05 3.17201e+04 -9.45257e+04 Temperature Pressure (bar) Constr. rmsd 3.03418e+02 8.74669e+01 2.06888e-04 DD step 2397499 load imb.: force 17.5% Step Time Lambda 2397500 47950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95608e+03 1.21373e+04 2.68826e+01 6.25729e+01 -9.08807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45065e+04 -1.50368e+04 -1.25241e+05 3.11901e+04 -9.40510e+04 Temperature Pressure (bar) Constr. rmsd 2.98348e+02 3.18442e+01 1.97737e-04 DD step 2397999 load imb.: force 18.3% Step Time Lambda 2398000 47960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05777e+03 1.21951e+04 3.78868e+01 5.75187e+01 -9.06894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45738e+04 -1.50972e+04 -1.25012e+05 3.08563e+04 -9.41559e+04 Temperature Pressure (bar) Constr. rmsd 2.95156e+02 4.16703e+01 2.04130e-04 DD step 2398499 load imb.: force 17.8% Step Time Lambda 2398500 47970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00568e+03 1.23502e+04 3.33307e+01 6.86089e+01 -9.08428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50690e+04 -1.53064e+04 -1.25760e+05 3.17034e+04 -9.40569e+04 Temperature Pressure (bar) Constr. rmsd 3.03258e+02 -3.03263e+01 1.88467e-04 DD step 2398999 load imb.: force 20.9% Step Time Lambda 2399000 47980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99825e+03 1.21844e+04 3.63619e+01 5.46538e+01 -9.16067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46229e+04 -1.51488e+04 -1.26105e+05 3.13692e+04 -9.47355e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 3.47114e+01 1.99805e-04 DD step 2399499 load imb.: force 22.4% Step Time Lambda 2399500 47990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14874e+03 1.24299e+04 3.87919e+01 7.40607e+01 -9.10354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47400e+04 -1.53484e+04 -1.25432e+05 3.14184e+04 -9.40138e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 -6.40639e+00 2.01919e-04 DD step 2399999 load imb.: force 20.5% Step Time Lambda 2400000 48000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07413e+03 1.22028e+04 1.98873e+01 7.78383e+01 -9.13712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48132e+04 -1.51696e+04 -1.25979e+05 3.12721e+04 -9.47073e+04 Temperature Pressure (bar) Constr. rmsd 2.99133e+02 3.22241e+01 1.92005e-04 DD step 2400499 load imb.: force 20.6% Step Time Lambda 2400500 48010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04314e+03 1.21586e+04 3.63926e+01 6.69977e+01 -9.12326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42214e+04 -1.51865e+04 -1.25335e+05 3.13210e+04 -9.40144e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 -4.64226e+01 1.93519e-04 DD step 2400999 load imb.: force 22.5% Step Time Lambda 2401000 48020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98254e+03 1.23251e+04 2.42253e+01 6.91753e+01 -9.12177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44535e+04 -1.52942e+04 -1.25564e+05 3.11682e+04 -9.43962e+04 Temperature Pressure (bar) Constr. rmsd 2.98139e+02 8.58097e+01 1.99868e-04 DD step 2401499 load imb.: force 23.0% Step Time Lambda 2401500 48030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05610e+03 1.21485e+04 2.18123e+01 6.10910e+01 -9.10158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48838e+04 -1.52327e+04 -1.25845e+05 3.14032e+04 -9.44416e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 -2.00638e+01 2.01026e-04 DD step 2401999 load imb.: force 21.4% Step Time Lambda 2402000 48040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21626e+03 1.24178e+04 1.93991e+01 5.61250e+01 -9.11834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56929e+04 -1.54328e+04 -1.26599e+05 3.14832e+04 -9.51163e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 5.96814e+01 2.08171e-04 DD step 2402499 load imb.: force 21.3% Step Time Lambda 2402500 48050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01808e+03 1.23650e+04 1.86265e+01 4.79197e+01 -9.13154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51523e+04 -1.53885e+04 -1.26406e+05 3.16111e+04 -9.47954e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 1.23763e+01 2.03623e-04 DD step 2402999 load imb.: force 20.5% Step Time Lambda 2403000 48060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13501e+03 1.22827e+04 2.98709e+01 6.13378e+01 -9.17670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50626e+04 -1.54550e+04 -1.26776e+05 3.13805e+04 -9.53952e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 -3.99635e+01 1.96104e-04 DD step 2403499 load imb.: force 25.5% Step Time Lambda 2403500 48070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06442e+03 1.20237e+04 2.16364e+01 6.03371e+01 -9.12479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42652e+04 -1.50947e+04 -1.25438e+05 3.14359e+04 -9.40018e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 2.28054e+01 1.88156e-04 DD step 2403999 load imb.: force 21.2% Step Time Lambda 2404000 48080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17390e+03 1.20872e+04 2.15166e+01 7.26916e+01 -9.09114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47045e+04 -1.52366e+04 -1.25497e+05 3.14127e+04 -9.40845e+04 Temperature Pressure (bar) Constr. rmsd 3.00477e+02 7.24210e+01 1.96361e-04 DD step 2404499 load imb.: force 20.5% Step Time Lambda 2404500 48090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17943e+03 1.21958e+04 4.24206e+01 4.38346e+01 -9.11761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50121e+04 -1.51356e+04 -1.25862e+05 3.12091e+04 -9.46532e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 9.16572e+01 1.91083e-04 DD step 2404999 load imb.: force 20.3% Step Time Lambda 2405000 48100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10293e+03 1.23901e+04 4.08400e+01 6.57046e+01 -9.18028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45527e+04 -1.52915e+04 -1.26048e+05 3.19332e+04 -9.41144e+04 Temperature Pressure (bar) Constr. rmsd 3.05456e+02 -2.39534e+01 1.99507e-04 DD step 2405499 load imb.: force 20.0% Step Time Lambda 2405500 48110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04774e+03 1.20983e+04 2.00824e+01 7.22634e+01 -9.12022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50050e+04 -1.52202e+04 -1.26189e+05 3.13537e+04 -9.48353e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 -1.31368e+01 1.85568e-04 DD step 2405999 load imb.: force 20.4% Step Time Lambda 2406000 48120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02594e+03 1.23122e+04 2.57091e+01 5.10332e+01 -9.03886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45365e+04 -1.52300e+04 -1.24740e+05 3.13932e+04 -9.33471e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 -2.24559e+01 2.10491e-04 DD step 2406499 load imb.: force 21.3% Step Time Lambda 2406500 48130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99171e+03 1.21963e+04 3.45903e+01 6.26444e+01 -9.11122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45846e+04 -1.52660e+04 -1.25677e+05 3.19222e+04 -9.37553e+04 Temperature Pressure (bar) Constr. rmsd 3.05351e+02 5.44053e+01 2.04388e-04 DD step 2406999 load imb.: force 18.7% Step Time Lambda 2407000 48140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98397e+03 1.22148e+04 2.79419e+01 4.61639e+01 -9.12498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42956e+04 -1.51884e+04 -1.25461e+05 3.15047e+04 -9.39562e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 -7.32881e+01 2.03989e-04 DD step 2407499 load imb.: force 23.5% Step Time Lambda 2407500 48150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97730e+03 1.21707e+04 3.33620e+01 5.86840e+01 -9.05922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45480e+04 -1.51330e+04 -1.25033e+05 3.14933e+04 -9.35398e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 2.51843e+01 1.94337e-04 DD step 2407999 load imb.: force 18.6% Step Time Lambda 2408000 48160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25469e+03 1.24796e+04 3.82075e+01 6.72048e+01 -9.14551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51432e+04 -1.54934e+04 -1.26252e+05 3.08526e+04 -9.53993e+04 Temperature Pressure (bar) Constr. rmsd 2.95120e+02 2.07985e+01 1.85613e-04 DD step 2408499 load imb.: force 18.3% Step Time Lambda 2408500 48170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21908e+03 1.25149e+04 3.80174e+01 4.09023e+01 -9.13401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43193e+04 -1.53068e+04 -1.25153e+05 3.12377e+04 -9.39156e+04 Temperature Pressure (bar) Constr. rmsd 2.98804e+02 -1.34064e+01 1.99737e-04 DD step 2408999 load imb.: force 19.2% Step Time Lambda 2409000 48180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95012e+03 1.24695e+04 2.49746e+01 7.40932e+01 -9.13031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49489e+04 -1.54029e+04 -1.26136e+05 3.10145e+04 -9.51217e+04 Temperature Pressure (bar) Constr. rmsd 2.96669e+02 -4.55558e+01 1.85757e-04 DD step 2409499 load imb.: force 20.5% Step Time Lambda 2409500 48190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17566e+03 1.22200e+04 1.73624e+01 3.75258e+01 -9.12586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49315e+04 -1.54040e+04 -1.26144e+05 3.17852e+04 -9.43584e+04 Temperature Pressure (bar) Constr. rmsd 3.04041e+02 -1.59993e+01 2.01996e-04 DD step 2409999 load imb.: force 19.4% Step Time Lambda 2410000 48200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93887e+03 1.23413e+04 2.84134e+01 6.46874e+01 -9.09801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46549e+04 -1.52209e+04 -1.25483e+05 3.15062e+04 -9.39765e+04 Temperature Pressure (bar) Constr. rmsd 3.01372e+02 -1.91484e+01 1.90480e-04 DD step 2410499 load imb.: force 20.9% Step Time Lambda 2410500 48210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06778e+03 1.22318e+04 4.36270e+01 6.92439e+01 -9.12043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50438e+04 -1.52300e+04 -1.26066e+05 3.10073e+04 -9.50585e+04 Temperature Pressure (bar) Constr. rmsd 2.96600e+02 6.58185e+01 1.97280e-04 DD step 2410999 load imb.: force 20.1% Step Time Lambda 2411000 48220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12386e+03 1.24522e+04 2.33830e+01 7.21168e+01 -9.14253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52463e+04 -1.53298e+04 -1.26330e+05 3.11561e+04 -9.51737e+04 Temperature Pressure (bar) Constr. rmsd 2.98023e+02 -4.81671e+00 1.88474e-04 DD step 2411499 load imb.: force 19.5% Step Time Lambda 2411500 48230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89209e+03 1.22536e+04 2.90089e+01 4.12783e+01 -9.10484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43937e+04 -1.50408e+04 -1.25267e+05 3.09663e+04 -9.43006e+04 Temperature Pressure (bar) Constr. rmsd 2.96208e+02 -6.52468e+01 1.92347e-04 DD step 2411999 load imb.: force 20.3% Step Time Lambda 2412000 48240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96620e+03 1.24590e+04 1.97796e+01 7.40048e+01 -9.05570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54032e+04 -1.52715e+04 -1.25713e+05 3.17564e+04 -9.39563e+04 Temperature Pressure (bar) Constr. rmsd 3.03765e+02 4.55768e+01 2.05921e-04 DD step 2412499 load imb.: force 18.7% Step Time Lambda 2412500 48250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18602e+03 1.26073e+04 3.43692e+01 5.96396e+01 -9.10653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52415e+04 -1.52430e+04 -1.25662e+05 3.12908e+04 -9.43717e+04 Temperature Pressure (bar) Constr. rmsd 2.99312e+02 -1.17027e+02 1.99234e-04 DD step 2412999 load imb.: force 18.9% Step Time Lambda 2413000 48260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01424e+03 1.22836e+04 4.22590e+01 6.05273e+01 -9.08246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46353e+04 -1.50941e+04 -1.25153e+05 3.13301e+04 -9.38232e+04 Temperature Pressure (bar) Constr. rmsd 2.99688e+02 -2.21366e+01 1.90783e-04 DD step 2413499 load imb.: force 22.6% Step Time Lambda 2413500 48270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96065e+03 1.23242e+04 2.96340e+01 4.74939e+01 -9.07071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51398e+04 -1.52026e+04 -1.25687e+05 3.12932e+04 -9.43942e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 4.42738e+01 1.95004e-04 DD step 2413999 load imb.: force 22.9% Step Time Lambda 2414000 48280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14161e+03 1.22050e+04 2.07453e+01 6.69978e+01 -9.11848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46435e+04 -1.52103e+04 -1.25604e+05 3.11611e+04 -9.44432e+04 Temperature Pressure (bar) Constr. rmsd 2.98071e+02 7.43991e+01 1.96836e-04 DD step 2414499 load imb.: force 23.6% Step Time Lambda 2414500 48290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23415e+03 1.22692e+04 2.91611e+01 5.14816e+01 -9.07292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53052e+04 -1.53039e+04 -1.25754e+05 3.16247e+04 -9.41294e+04 Temperature Pressure (bar) Constr. rmsd 3.02506e+02 5.00577e+00 1.90154e-04 DD step 2414999 load imb.: force 19.5% Step Time Lambda 2415000 48300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17862e+03 1.22648e+04 4.97205e+01 5.54518e+01 -9.08958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52682e+04 -1.53234e+04 -1.25939e+05 3.15407e+04 -9.43981e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 -6.64986e-01 1.88994e-04 DD step 2415499 load imb.: force 20.8% Step Time Lambda 2415500 48310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01555e+03 1.21399e+04 4.14922e+01 6.14181e+01 -9.04667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50235e+04 -1.51573e+04 -1.25389e+05 3.15286e+04 -9.38606e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 1.74530e+02 2.06964e-04 DD step 2415999 load imb.: force 20.2% Step Time Lambda 2416000 48320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05689e+03 1.20961e+04 4.47457e+01 7.44732e+01 -9.11101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48704e+04 -1.52710e+04 -1.25979e+05 3.14628e+04 -9.45165e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 4.45944e+01 1.92189e-04 DD step 2416499 load imb.: force 20.5% Step Time Lambda 2416500 48330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15678e+03 1.21957e+04 3.45779e+01 5.56871e+01 -9.14414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48220e+04 -1.51984e+04 -1.26019e+05 3.15480e+04 -9.44710e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 5.75468e+01 1.92580e-04 DD step 2416999 load imb.: force 19.6% Step Time Lambda 2417000 48340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01327e+03 1.22121e+04 3.51608e+01 4.16747e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43809e+04 -1.52265e+04 -1.25590e+05 3.13698e+04 -9.42199e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 -3.25459e+01 1.88246e-04 DD step 2417499 load imb.: force 18.9% Step Time Lambda 2417500 48350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96413e+03 1.23693e+04 3.40541e+01 6.59736e+01 -9.13514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53604e+04 -1.52051e+04 -1.26484e+05 3.18592e+04 -9.46244e+04 Temperature Pressure (bar) Constr. rmsd 3.04749e+02 -4.57167e+01 2.18175e-04 DD step 2417999 load imb.: force 18.9% Step Time Lambda 2418000 48360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07877e+03 1.23549e+04 3.28539e+01 5.08627e+01 -9.09608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48614e+04 -1.51025e+04 -1.25407e+05 3.11257e+04 -9.42815e+04 Temperature Pressure (bar) Constr. rmsd 2.97732e+02 4.37762e+01 1.90174e-04 DD step 2418499 load imb.: force 18.7% Step Time Lambda 2418500 48370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18089e+03 1.19534e+04 2.96821e+01 5.67203e+01 -9.12855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46241e+04 -1.49434e+04 -1.25632e+05 3.10255e+04 -9.46068e+04 Temperature Pressure (bar) Constr. rmsd 2.96774e+02 -9.52978e+01 1.90046e-04 DD step 2418999 load imb.: force 20.3% Step Time Lambda 2419000 48380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13939e+03 1.21929e+04 2.50629e+01 7.13339e+01 -9.10610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47356e+04 -1.52375e+04 -1.25605e+05 3.15132e+04 -9.40922e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 -1.96286e+01 1.97881e-04 DD step 2419499 load imb.: force 20.5% Step Time Lambda 2419500 48390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02866e+03 1.23223e+04 2.90874e+01 7.21343e+01 -9.09242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53937e+04 -1.52486e+04 -1.26114e+05 3.12018e+04 -9.49126e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 1.16515e+02 1.91076e-04 DD step 2419999 load imb.: force 22.1% Step Time Lambda 2420000 48400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10315e+03 1.22909e+04 3.28669e+01 6.15763e+01 -9.03209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51863e+04 -1.54439e+04 -1.25463e+05 3.17884e+04 -9.36741e+04 Temperature Pressure (bar) Constr. rmsd 3.04071e+02 -4.07187e+01 2.10763e-04 DD step 2420499 load imb.: force 20.4% Step Time Lambda 2420500 48410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12021e+03 1.22241e+04 5.01141e+01 5.33188e+01 -9.07855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42356e+04 -1.52079e+04 -1.24781e+05 3.11865e+04 -9.35947e+04 Temperature Pressure (bar) Constr. rmsd 2.98314e+02 -5.54470e+01 1.95593e-04 DD step 2420999 load imb.: force 18.5% Step Time Lambda 2421000 48420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97808e+03 1.23745e+04 2.63875e+01 4.88381e+01 -9.09342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51247e+04 -1.53335e+04 -1.25965e+05 3.12999e+04 -9.46648e+04 Temperature Pressure (bar) Constr. rmsd 2.99398e+02 -7.44397e+01 2.04292e-04 DD step 2421499 load imb.: force 19.5% Step Time Lambda 2421500 48430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15904e+03 1.22672e+04 3.08169e+01 6.60170e+01 -9.16551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45557e+04 -1.52595e+04 -1.25947e+05 3.12301e+04 -9.47172e+04 Temperature Pressure (bar) Constr. rmsd 2.98731e+02 -4.12027e+01 1.97349e-04 DD step 2421999 load imb.: force 18.5% Step Time Lambda 2422000 48440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07461e+03 1.23174e+04 2.26941e+01 4.99066e+01 -9.04834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46080e+04 -1.52886e+04 -1.24915e+05 3.14031e+04 -9.35123e+04 Temperature Pressure (bar) Constr. rmsd 3.00386e+02 1.27718e+01 2.00751e-04 DD step 2422499 load imb.: force 19.7% Step Time Lambda 2422500 48450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05595e+03 1.22742e+04 2.63746e+01 7.62800e+01 -9.17282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47895e+04 -1.51570e+04 -1.26242e+05 3.17426e+04 -9.44994e+04 Temperature Pressure (bar) Constr. rmsd 3.03633e+02 -1.83287e+01 1.94042e-04 DD step 2422999 load imb.: force 20.2% Step Time Lambda 2423000 48460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99965e+03 1.21106e+04 3.55973e+01 7.21762e+01 -9.08074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48815e+04 -1.51623e+04 -1.25633e+05 3.12618e+04 -9.43714e+04 Temperature Pressure (bar) Constr. rmsd 2.99034e+02 5.24105e+01 2.02863e-04 DD step 2423499 load imb.: force 17.7% Step Time Lambda 2423500 48470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34596e+03 1.20893e+04 3.26269e+01 5.37987e+01 -9.13385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43170e+04 -1.51145e+04 -1.25248e+05 3.17538e+04 -9.34945e+04 Temperature Pressure (bar) Constr. rmsd 3.03741e+02 2.28927e+01 2.03927e-04 DD step 2423999 load imb.: force 18.9% Step Time Lambda 2424000 48480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18621e+03 1.22039e+04 3.33592e+01 5.63696e+01 -9.09265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55284e+04 -1.53531e+04 -1.26328e+05 3.12714e+04 -9.50567e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 4.90807e+01 1.95290e-04 DD step 2424499 load imb.: force 21.0% Step Time Lambda 2424500 48490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93205e+03 1.23628e+04 2.53320e+01 4.52598e+01 -9.20560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47776e+04 -1.51341e+04 -1.26602e+05 3.15358e+04 -9.50665e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 3.22189e+01 1.94725e-04 DD step 2424999 load imb.: force 19.9% Step Time Lambda 2425000 48500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08398e+03 1.24020e+04 1.84294e+01 6.70820e+01 -9.13138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45319e+04 -1.53800e+04 -1.25654e+05 3.12408e+04 -9.44136e+04 Temperature Pressure (bar) Constr. rmsd 2.98833e+02 -2.18886e+01 1.98010e-04 DD step 2425499 load imb.: force 16.5% Step Time Lambda 2425500 48510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21004e+03 1.21567e+04 3.13358e+01 6.63608e+01 -9.14918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44297e+04 -1.51255e+04 -1.25583e+05 3.14049e+04 -9.41776e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 -5.98650e+01 2.00005e-04 DD step 2425999 load imb.: force 20.8% Step Time Lambda 2426000 48520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07589e+03 1.21590e+04 3.16310e+01 5.90523e+01 -9.07338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53686e+04 -1.52179e+04 -1.25995e+05 3.14658e+04 -9.45290e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 9.05845e+01 2.00370e-04 DD step 2426499 load imb.: force 18.4% Step Time Lambda 2426500 48530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99279e+03 1.23621e+04 2.40170e+01 5.15728e+01 -9.15348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44261e+04 -1.52524e+04 -1.25783e+05 3.14312e+04 -9.43517e+04 Temperature Pressure (bar) Constr. rmsd 3.00654e+02 -6.43437e+01 1.90148e-04 DD step 2426999 load imb.: force 20.6% Step Time Lambda 2427000 48540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15354e+03 1.19398e+04 3.56025e+01 5.86217e+01 -9.17410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41659e+04 -1.50637e+04 -1.25783e+05 3.15353e+04 -9.42477e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 -3.68185e+01 1.95230e-04 DD step 2427499 load imb.: force 18.9% Step Time Lambda 2427500 48550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13029e+03 1.21997e+04 2.31124e+01 3.22344e+01 -9.10940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47470e+04 -1.52606e+04 -1.25716e+05 3.15307e+04 -9.41856e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 4.45980e+01 2.04473e-04 DD step 2427999 load imb.: force 19.6% Step Time Lambda 2428000 48560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15892e+03 1.24610e+04 2.27296e+01 5.79107e+01 -9.08851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53020e+04 -1.53070e+04 -1.25794e+05 3.12382e+04 -9.45554e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 -1.75853e+01 1.97384e-04 DD step 2428499 load imb.: force 18.9% Step Time Lambda 2428500 48570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24082e+03 1.22831e+04 2.11215e+01 6.29491e+01 -9.05764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50841e+04 -1.53256e+04 -1.25378e+05 3.13293e+04 -9.40488e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 4.04180e+01 1.95358e-04 DD step 2428999 load imb.: force 20.3% Step Time Lambda 2429000 48580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05501e+03 1.22928e+04 3.59751e+01 4.15990e+01 -9.10330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52356e+04 -1.53325e+04 -1.26176e+05 3.13949e+04 -9.47808e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 -9.98848e+00 1.94924e-04 DD step 2429499 load imb.: force 17.0% Step Time Lambda 2429500 48590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09534e+03 1.23339e+04 4.13232e+01 6.81889e+01 -9.11811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50486e+04 -1.52899e+04 -1.25981e+05 3.21154e+04 -9.38655e+04 Temperature Pressure (bar) Constr. rmsd 3.07199e+02 -2.62945e+01 2.02608e-04 DD step 2429999 load imb.: force 18.4% Step Time Lambda 2430000 48600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90396e+03 1.23551e+04 3.32530e+01 7.44111e+01 -9.09249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46297e+04 -1.51584e+04 -1.25346e+05 3.19797e+04 -9.33666e+04 Temperature Pressure (bar) Constr. rmsd 3.05901e+02 3.49549e+01 2.05469e-04 DD step 2430499 load imb.: force 17.8% Step Time Lambda 2430500 48610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24176e+03 1.22845e+04 2.73233e+01 5.56672e+01 -9.13999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52095e+04 -1.53026e+04 -1.26303e+05 3.11247e+04 -9.51780e+04 Temperature Pressure (bar) Constr. rmsd 2.97723e+02 -3.29761e+01 2.01467e-04 DD step 2430999 load imb.: force 18.5% Step Time Lambda 2431000 48620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01098e+03 1.21463e+04 2.05547e+01 2.79113e+01 -9.13261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50208e+04 -1.52329e+04 -1.26374e+05 3.14068e+04 -9.49673e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 1.36124e+01 1.97656e-04 DD step 2431499 load imb.: force 18.4% Step Time Lambda 2431500 48630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02461e+03 1.22941e+04 3.98399e+01 5.03531e+01 -9.05797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57541e+04 -1.52760e+04 -1.26201e+05 3.12650e+04 -9.49360e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 -2.99618e+01 1.90222e-04 DD step 2431999 load imb.: force 21.2% Step Time Lambda 2432000 48640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90027e+03 1.21757e+04 3.34685e+01 6.18388e+01 -9.13012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48074e+04 -1.51320e+04 -1.26069e+05 3.15282e+04 -9.45411e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 -5.42670e+01 1.96008e-04 DD step 2432499 load imb.: force 18.4% Step Time Lambda 2432500 48650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06501e+03 1.20976e+04 2.68747e+01 6.20303e+01 -9.16515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38295e+04 -1.50904e+04 -1.25320e+05 3.16872e+04 -9.36327e+04 Temperature Pressure (bar) Constr. rmsd 3.03103e+02 -4.46714e+01 1.90296e-04 DD step 2432999 load imb.: force 20.1% Step Time Lambda 2433000 48660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94427e+03 1.20604e+04 2.44196e+01 6.03029e+01 -9.10793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46012e+04 -1.52612e+04 -1.25852e+05 3.09247e+04 -9.49275e+04 Temperature Pressure (bar) Constr. rmsd 2.95810e+02 6.32770e-01 1.89717e-04 DD step 2433499 load imb.: force 20.3% Step Time Lambda 2433500 48670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17712e+03 1.21066e+04 2.11227e+01 6.89441e+01 -9.18240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43785e+04 -1.52458e+04 -1.26075e+05 3.16119e+04 -9.44627e+04 Temperature Pressure (bar) Constr. rmsd 3.02383e+02 1.44497e+01 1.87794e-04 DD step 2433999 load imb.: force 18.2% Step Time Lambda 2434000 48680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01604e+03 1.20902e+04 2.70456e+01 5.33136e+01 -9.08691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45544e+04 -1.51331e+04 -1.25370e+05 3.13174e+04 -9.40526e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 2.15656e+01 1.95247e-04 DD step 2434499 load imb.: force 17.7% Step Time Lambda 2434500 48690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29068e+03 1.22602e+04 2.59188e+01 5.89522e+01 -9.14486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51213e+04 -1.54799e+04 -1.26414e+05 3.10438e+04 -9.53702e+04 Temperature Pressure (bar) Constr. rmsd 2.96949e+02 -4.73061e+01 1.89191e-04 DD step 2434999 load imb.: force 18.2% Step Time Lambda 2435000 48700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13912e+03 1.22844e+04 3.80708e+01 5.72772e+01 -9.11865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52953e+04 -1.53376e+04 -1.26301e+05 3.14100e+04 -9.48905e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 -9.16660e+01 2.03051e-04 DD step 2435499 load imb.: force 18.7% Step Time Lambda 2435500 48710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82399e+03 1.22830e+04 3.35944e+01 5.91059e+01 -9.13176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53145e+04 -1.54048e+04 -1.26837e+05 3.13841e+04 -9.54531e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 7.51605e+01 1.93878e-04 DD step 2435999 load imb.: force 18.9% Step Time Lambda 2436000 48720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12497e+03 1.22854e+04 3.32496e+01 6.33209e+01 -9.10924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50336e+04 -1.53223e+04 -1.25941e+05 3.17732e+04 -9.41682e+04 Temperature Pressure (bar) Constr. rmsd 3.03926e+02 -1.48484e+01 1.96089e-04 DD step 2436499 load imb.: force 19.7% Step Time Lambda 2436500 48730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07900e+03 1.20647e+04 2.84225e+01 5.87033e+01 -9.16563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56112e+04 -1.51836e+04 -1.27220e+05 3.15166e+04 -9.57038e+04 Temperature Pressure (bar) Constr. rmsd 3.01471e+02 9.43102e+01 1.96189e-04 DD step 2436999 load imb.: force 23.0% Step Time Lambda 2437000 48740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07096e+03 1.24524e+04 2.19964e+01 5.78209e+01 -9.11111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57789e+04 -1.53643e+04 -1.26651e+05 3.16226e+04 -9.50285e+04 Temperature Pressure (bar) Constr. rmsd 3.02485e+02 6.82610e+01 1.94583e-04 DD step 2437499 load imb.: force 21.7% Step Time Lambda 2437500 48750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81264e+03 1.20477e+04 3.01277e+01 7.14273e+01 -9.10631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42977e+04 -1.50963e+04 -1.25495e+05 3.15826e+04 -9.39126e+04 Temperature Pressure (bar) Constr. rmsd 3.02103e+02 -5.08052e+01 1.93118e-04 DD step 2437999 load imb.: force 18.8% Step Time Lambda 2438000 48760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76445e+03 1.23077e+04 3.30053e+01 4.95865e+01 -9.11639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55138e+04 -1.53652e+04 -1.26888e+05 3.12718e+04 -9.56164e+04 Temperature Pressure (bar) Constr. rmsd 2.99130e+02 8.32285e+01 1.97312e-04 DD step 2438499 load imb.: force 19.7% Step Time Lambda 2438500 48770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99034e+03 1.22680e+04 2.15501e+01 6.09886e+01 -9.05899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49144e+04 -1.52552e+04 -1.25419e+05 3.16540e+04 -9.37647e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 2.76505e+01 1.98368e-04 DD step 2438999 load imb.: force 19.3% Step Time Lambda 2439000 48780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02646e+03 1.18690e+04 3.64428e+01 7.55749e+01 -9.09676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42948e+04 -1.51607e+04 -1.25416e+05 3.16675e+04 -9.37481e+04 Temperature Pressure (bar) Constr. rmsd 3.02915e+02 5.11392e+01 2.06680e-04 DD step 2439499 load imb.: force 20.3% Step Time Lambda 2439500 48790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14716e+03 1.21551e+04 3.43012e+01 6.01572e+01 -9.10667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52413e+04 -1.53061e+04 -1.26217e+05 3.10953e+04 -9.51221e+04 Temperature Pressure (bar) Constr. rmsd 2.97442e+02 1.06627e+02 1.96089e-04 DD step 2439999 load imb.: force 19.4% Step Time Lambda 2440000 48800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14865e+03 1.22733e+04 1.95660e+01 6.32796e+01 -9.07666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43946e+04 -1.52074e+04 -1.24864e+05 3.15450e+04 -9.33188e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 -1.21295e+02 1.95691e-04 DD step 2440499 load imb.: force 20.8% Step Time Lambda 2440500 48810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17191e+03 1.23815e+04 1.42040e+01 6.14931e+01 -9.10568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50042e+04 -1.54141e+04 -1.25846e+05 3.12861e+04 -9.45598e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 1.07317e+01 1.99628e-04 DD step 2440999 load imb.: force 18.3% Step Time Lambda 2441000 48820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21223e+03 1.22949e+04 2.47988e+01 4.75309e+01 -9.10435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53911e+04 -1.52575e+04 -1.26113e+05 3.16780e+04 -9.44347e+04 Temperature Pressure (bar) Constr. rmsd 3.03015e+02 1.52218e+01 2.03843e-04 DD step 2441499 load imb.: force 19.4% Step Time Lambda 2441500 48830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24664e+03 1.23410e+04 2.32322e+01 9.18329e+01 -9.10978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52250e+04 -1.53396e+04 -1.25960e+05 3.19164e+04 -9.40433e+04 Temperature Pressure (bar) Constr. rmsd 3.05296e+02 1.20575e+01 2.08588e-04 DD step 2441999 load imb.: force 17.5% Step Time Lambda 2442000 48840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20057e+03 1.21130e+04 2.41072e+01 5.44469e+01 -9.11888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40989e+04 -1.51930e+04 -1.25089e+05 3.13741e+04 -9.37145e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 4.57018e+01 2.01411e-04 DD step 2442499 load imb.: force 18.3% Step Time Lambda 2442500 48850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07339e+03 1.22175e+04 2.48304e+01 6.84461e+01 -9.06827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46992e+04 -1.53098e+04 -1.25308e+05 3.14782e+04 -9.38293e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 1.44169e+02 2.05105e-04 DD step 2442999 load imb.: force 21.9% Step Time Lambda 2443000 48860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91269e+03 1.20977e+04 3.64898e+01 5.98177e+01 -9.11684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44756e+04 -1.50679e+04 -1.25605e+05 3.16677e+04 -9.39375e+04 Temperature Pressure (bar) Constr. rmsd 3.02917e+02 3.80271e+01 1.93490e-04 DD step 2443499 load imb.: force 22.5% Step Time Lambda 2443500 48870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98543e+03 1.22422e+04 2.51678e+01 7.20548e+01 -9.08418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46101e+04 -1.52636e+04 -1.25391e+05 3.15217e+04 -9.38689e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 -7.49625e+01 1.96304e-04 DD step 2443999 load imb.: force 20.5% Step Time Lambda 2444000 48880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97297e+03 1.21567e+04 2.88400e+01 6.77506e+01 -9.07885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44678e+04 -1.51436e+04 -1.25174e+05 3.18597e+04 -9.33140e+04 Temperature Pressure (bar) Constr. rmsd 3.04754e+02 2.22644e+00 2.18732e-04 DD step 2444499 load imb.: force 24.3% Step Time Lambda 2444500 48890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08994e+03 1.22176e+04 2.92446e+01 7.42930e+01 -9.11153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47856e+04 -1.52168e+04 -1.25707e+05 3.13907e+04 -9.43159e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 -3.78211e-02 1.99192e-04 DD step 2444999 load imb.: force 17.3% Step Time Lambda 2445000 48900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05603e+03 1.21135e+04 2.13200e+01 6.47508e+01 -9.11218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49965e+04 -1.52625e+04 -1.26125e+05 3.16942e+04 -9.44310e+04 Temperature Pressure (bar) Constr. rmsd 3.03170e+02 5.83705e+01 1.99573e-04 DD step 2445499 load imb.: force 17.9% Step Time Lambda 2445500 48910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85096e+03 1.22785e+04 2.52718e+01 5.14790e+01 -9.08498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46904e+04 -1.51648e+04 -1.25499e+05 3.12947e+04 -9.42042e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 3.16719e+01 1.97814e-04 DD step 2445999 load imb.: force 21.1% Step Time Lambda 2446000 48920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07417e+03 1.22216e+04 2.23834e+01 6.13942e+01 -9.14230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42132e+04 -1.52536e+04 -1.25510e+05 3.13299e+04 -9.41804e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 -7.09511e+01 1.98523e-04 DD step 2446499 load imb.: force 19.0% Step Time Lambda 2446500 48930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04917e+03 1.23637e+04 2.31437e+01 4.63437e+01 -9.10819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51722e+04 -1.52769e+04 -1.26049e+05 3.16579e+04 -9.43908e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 7.19012e+00 2.02718e-04 DD step 2446999 load imb.: force 20.5% Step Time Lambda 2447000 48940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90070e+03 1.23550e+04 3.14958e+01 4.52414e+01 -9.14580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46279e+04 -1.51825e+04 -1.25936e+05 3.11231e+04 -9.48129e+04 Temperature Pressure (bar) Constr. rmsd 2.97707e+02 1.03116e+01 1.88608e-04 DD step 2447499 load imb.: force 18.4% Step Time Lambda 2447500 48950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93853e+03 1.23450e+04 2.93510e+01 5.10748e+01 -9.15450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44477e+04 -1.54017e+04 -1.26030e+05 3.16248e+04 -9.44056e+04 Temperature Pressure (bar) Constr. rmsd 3.02507e+02 8.71473e+01 2.00937e-04 DD step 2447999 load imb.: force 18.5% Step Time Lambda 2448000 48960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00251e+03 1.21534e+04 2.74613e+01 6.75366e+01 -9.14694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45464e+04 -1.51874e+04 -1.25952e+05 3.13050e+04 -9.46474e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 8.85926e+01 1.95034e-04 DD step 2448499 load imb.: force 21.1% Step Time Lambda 2448500 48970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08321e+03 1.22565e+04 3.80189e+01 7.09153e+01 -9.14523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48617e+04 -1.52901e+04 -1.26155e+05 3.15395e+04 -9.46159e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 3.35027e+01 2.05777e-04 DD step 2448999 load imb.: force 19.9% Step Time Lambda 2449000 48980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08817e+03 1.22530e+04 3.14463e+01 7.15740e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52750e+04 -1.52238e+04 -1.26112e+05 3.11251e+04 -9.49871e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 8.51469e+01 2.04389e-04 DD step 2449499 load imb.: force 19.0% Step Time Lambda 2449500 48990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18805e+03 1.21900e+04 2.10371e+01 6.87025e+01 -9.11825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49967e+04 -1.53346e+04 -1.26046e+05 3.13484e+04 -9.46977e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 -9.35880e+00 2.02427e-04 DD step 2449999 load imb.: force 19.2% Step Time Lambda 2450000 49000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36314e+03 1.22928e+04 3.73959e+01 8.58953e+01 -9.11733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53509e+04 -1.54008e+04 -1.26146e+05 3.08803e+04 -9.52655e+04 Temperature Pressure (bar) Constr. rmsd 2.95385e+02 -8.23677e+01 1.83119e-04 DD step 2450499 load imb.: force 18.3% Step Time Lambda 2450500 49010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16847e+03 1.21025e+04 4.59597e+01 7.73780e+01 -9.04673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53420e+04 -1.52418e+04 -1.25657e+05 3.13219e+04 -9.43349e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 5.30833e+01 1.91520e-04 DD step 2450999 load imb.: force 17.3% Step Time Lambda 2451000 49020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15004e+03 1.22284e+04 1.95002e+01 4.21624e+01 -9.13628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50238e+04 -1.53325e+04 -1.26279e+05 3.14155e+04 -9.48635e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 4.51283e+01 1.94715e-04 DD step 2451499 load imb.: force 20.7% Step Time Lambda 2451500 49030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15681e+03 1.24499e+04 4.51583e+01 5.03015e+01 -9.17319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46987e+04 -1.53010e+04 -1.26029e+05 3.13151e+04 -9.47143e+04 Temperature Pressure (bar) Constr. rmsd 2.99544e+02 8.93989e+00 1.94276e-04 DD step 2451999 load imb.: force 17.9% Step Time Lambda 2452000 49040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09557e+03 1.20934e+04 5.22912e+01 5.37272e+01 -9.16563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48369e+04 -1.52308e+04 -1.26429e+05 3.11764e+04 -9.52527e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 -8.34165e+01 1.87615e-04 DD step 2452499 load imb.: force 17.8% Step Time Lambda 2452500 49050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90612e+03 1.22970e+04 3.36581e+01 6.27103e+01 -9.11709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52041e+04 -1.50984e+04 -1.26174e+05 3.09553e+04 -9.52185e+04 Temperature Pressure (bar) Constr. rmsd 2.96103e+02 -1.70481e+01 1.89011e-04 DD step 2452999 load imb.: force 18.2% Step Time Lambda 2453000 49060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11975e+03 1.20864e+04 2.80880e+01 5.14578e+01 -9.08902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47877e+04 -1.51660e+04 -1.25558e+05 3.10598e+04 -9.44983e+04 Temperature Pressure (bar) Constr. rmsd 2.97102e+02 -1.09183e+01 1.92025e-04 DD step 2453499 load imb.: force 20.8% Step Time Lambda 2453500 49070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01273e+03 1.24790e+04 3.80044e+01 5.89100e+01 -9.12367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46482e+04 -1.53030e+04 -1.25599e+05 3.12880e+04 -9.43113e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 -1.01792e+02 1.98249e-04 DD step 2453999 load imb.: force 19.1% Step Time Lambda 2454000 49080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08445e+03 1.23166e+04 4.65519e+01 8.02514e+01 -9.18617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48437e+04 -1.51611e+04 -1.26339e+05 3.13951e+04 -9.49435e+04 Temperature Pressure (bar) Constr. rmsd 3.00309e+02 1.46584e+01 2.06862e-04 DD step 2454499 load imb.: force 19.9% Step Time Lambda 2454500 49090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94888e+03 1.22807e+04 4.45326e+01 6.07100e+01 -9.13381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49430e+04 -1.51611e+04 -1.26107e+05 3.11845e+04 -9.49229e+04 Temperature Pressure (bar) Constr. rmsd 2.98295e+02 8.50940e+01 1.94357e-04 DD step 2454999 load imb.: force 18.5% Step Time Lambda 2455000 49100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15931e+03 1.20545e+04 2.92062e+01 5.06273e+01 -9.11646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40509e+04 -1.51388e+04 -1.25061e+05 3.15682e+04 -9.34924e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 -4.49291e+01 1.94060e-04 DD step 2455499 load imb.: force 19.5% Step Time Lambda 2455500 49110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90719e+03 1.22203e+04 3.18938e+01 6.03953e+01 -9.10300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49749e+04 -1.52741e+04 -1.26059e+05 3.10883e+04 -9.49709e+04 Temperature Pressure (bar) Constr. rmsd 2.97375e+02 3.12939e+01 1.90299e-04 DD step 2455999 load imb.: force 18.6% Step Time Lambda 2456000 49120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97500e+03 1.22990e+04 2.42262e+01 5.22551e+01 -9.16615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53000e+04 -1.52809e+04 -1.26892e+05 3.11759e+04 -9.57159e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 -8.55966e+01 1.92003e-04 DD step 2456499 load imb.: force 20.6% Step Time Lambda 2456500 49130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10933e+03 1.24420e+04 4.62050e+01 4.42666e+01 -9.08545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56281e+04 -1.54653e+04 -1.26306e+05 3.13119e+04 -9.49942e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 1.05578e+02 1.99205e-04 DD step 2456999 load imb.: force 17.9% Step Time Lambda 2457000 49140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13327e+03 1.23402e+04 2.78681e+01 5.79547e+01 -9.05048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49743e+04 -1.53041e+04 -1.25224e+05 3.14481e+04 -9.37759e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 7.36425e+01 1.93320e-04 DD step 2457499 load imb.: force 19.9% Step Time Lambda 2457500 49150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01536e+03 1.22190e+04 2.82712e+01 6.77834e+01 -9.10143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49337e+04 -1.52577e+04 -1.25875e+05 3.11757e+04 -9.46995e+04 Temperature Pressure (bar) Constr. rmsd 2.98211e+02 8.37791e+01 1.87529e-04 DD step 2457999 load imb.: force 18.5% Step Time Lambda 2458000 49160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17043e+03 1.22312e+04 4.22349e+01 5.73891e+01 -9.14886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45716e+04 -1.51577e+04 -1.25717e+05 3.13769e+04 -9.43397e+04 Temperature Pressure (bar) Constr. rmsd 3.00136e+02 -7.67270e+01 2.03147e-04 DD step 2458499 load imb.: force 18.9% Step Time Lambda 2458500 49170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92062e+03 1.21695e+04 3.24118e+01 6.80683e+01 -9.09941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47801e+04 -1.51161e+04 -1.25700e+05 3.15923e+04 -9.41075e+04 Temperature Pressure (bar) Constr. rmsd 3.02196e+02 -2.39026e+01 2.06097e-04 DD step 2458999 load imb.: force 21.3% Step Time Lambda 2459000 49180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16411e+03 1.21171e+04 2.45673e+01 7.28430e+01 -9.12964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47447e+04 -1.50807e+04 -1.25743e+05 3.12378e+04 -9.45054e+04 Temperature Pressure (bar) Constr. rmsd 2.98805e+02 -6.82113e+01 2.06563e-04 DD step 2459499 load imb.: force 20.8% Step Time Lambda 2459500 49190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03057e+03 1.22821e+04 4.58102e+01 5.08710e+01 -9.15465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49762e+04 -1.52032e+04 -1.26317e+05 3.13600e+04 -9.49565e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 9.75777e+01 1.98723e-04 DD step 2459999 load imb.: force 21.3% Step Time Lambda 2460000 49200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02600e+03 1.22977e+04 3.87690e+01 4.80142e+01 -9.14372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53382e+04 -1.53194e+04 -1.26684e+05 3.12380e+04 -9.54464e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 -1.80172e+01 1.91567e-04 DD step 2460499 load imb.: force 20.7% Step Time Lambda 2460500 49210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02809e+03 1.21253e+04 5.02430e+01 3.14057e+01 -9.16676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43029e+04 -1.52798e+04 -1.26015e+05 3.13524e+04 -9.46629e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 -3.97300e+01 1.94580e-04 DD step 2460999 load imb.: force 19.7% Step Time Lambda 2461000 49220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07745e+03 1.22258e+04 5.51195e+01 8.34168e+01 -9.08603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45488e+04 -1.52165e+04 -1.25184e+05 3.11506e+04 -9.40331e+04 Temperature Pressure (bar) Constr. rmsd 2.97971e+02 -1.49967e+01 1.93631e-04 DD step 2461499 load imb.: force 21.5% Step Time Lambda 2461500 49230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09813e+03 1.21907e+04 3.74161e+01 6.06837e+01 -9.08166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48880e+04 -1.51844e+04 -1.25502e+05 3.10772e+04 -9.44249e+04 Temperature Pressure (bar) Constr. rmsd 2.97269e+02 3.47664e+01 2.00513e-04 DD step 2461999 load imb.: force 18.0% Step Time Lambda 2462000 49240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08533e+03 1.23122e+04 5.73055e+01 9.84568e+01 -9.12607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51493e+04 -1.52618e+04 -1.26118e+05 3.14093e+04 -9.47092e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 2.98140e+00 1.94775e-04 DD step 2462499 load imb.: force 19.2% Step Time Lambda 2462500 49250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18876e+03 1.22397e+04 3.07883e+01 7.56450e+01 -9.13416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48005e+04 -1.52228e+04 -1.25830e+05 3.15927e+04 -9.42373e+04 Temperature Pressure (bar) Constr. rmsd 3.02200e+02 -6.12563e+01 2.00674e-04 DD step 2462999 load imb.: force 19.5% Step Time Lambda 2463000 49260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93823e+03 1.21884e+04 3.93262e+01 6.45221e+01 -9.09333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49745e+04 -1.52890e+04 -1.25966e+05 3.15757e+04 -9.43907e+04 Temperature Pressure (bar) Constr. rmsd 3.02037e+02 -7.44460e+00 1.85924e-04 DD step 2463499 load imb.: force 22.7% Step Time Lambda 2463500 49270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03441e+03 1.22084e+04 2.18412e+01 7.37814e+01 -9.16647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46999e+04 -1.52171e+04 -1.26243e+05 3.16709e+04 -9.45723e+04 Temperature Pressure (bar) Constr. rmsd 3.02948e+02 8.96201e+01 1.94057e-04 DD step 2463999 load imb.: force 19.1% Step Time Lambda 2464000 49280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13452e+03 1.22538e+04 2.52985e+01 7.59755e+01 -9.09322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49922e+04 -1.53248e+04 -1.25760e+05 3.15022e+04 -9.42574e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 1.10499e+02 2.02975e-04 DD step 2464499 load imb.: force 18.8% Step Time Lambda 2464500 49290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06508e+03 1.23311e+04 2.40920e+01 4.48282e+01 -9.07288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52482e+04 -1.53990e+04 -1.25911e+05 3.13451e+04 -9.45659e+04 Temperature Pressure (bar) Constr. rmsd 2.99831e+02 -2.83853e+01 1.96977e-04 DD step 2464999 load imb.: force 20.9% Step Time Lambda 2465000 49300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91760e+03 1.21973e+04 2.39374e+01 4.14387e+01 -9.16176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41323e+04 -1.51866e+04 -1.25756e+05 3.13833e+04 -9.43730e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 3.65544e+01 1.95087e-04 DD step 2465499 load imb.: force 18.5% Step Time Lambda 2465500 49310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96346e+03 1.22120e+04 4.01994e+01 5.23093e+01 -9.19077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47084e+04 -1.53703e+04 -1.26718e+05 3.14751e+04 -9.52432e+04 Temperature Pressure (bar) Constr. rmsd 3.01074e+02 1.01885e+02 1.87802e-04 DD step 2465999 load imb.: force 23.9% Step Time Lambda 2466000 49320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14558e+03 1.24755e+04 3.74439e+01 7.42472e+01 -9.17894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48538e+04 -1.54340e+04 -1.26344e+05 3.10391e+04 -9.53054e+04 Temperature Pressure (bar) Constr. rmsd 2.96904e+02 5.38609e+01 1.97775e-04 DD step 2466499 load imb.: force 17.3% Step Time Lambda 2466500 49330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02131e+03 1.20492e+04 2.59694e+01 7.03300e+01 -9.15342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46225e+04 -1.51571e+04 -1.26147e+05 3.11858e+04 -9.49613e+04 Temperature Pressure (bar) Constr. rmsd 2.98307e+02 6.20667e+01 1.96293e-04 DD step 2466999 load imb.: force 20.9% Step Time Lambda 2467000 49340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15981e+03 1.22387e+04 3.16642e+01 8.43161e+01 -9.10954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53047e+04 -1.52529e+04 -1.26139e+05 3.15647e+04 -9.45739e+04 Temperature Pressure (bar) Constr. rmsd 3.01931e+02 5.43550e+01 2.04871e-04 DD step 2467499 load imb.: force 18.0% Step Time Lambda 2467500 49350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98332e+03 1.21200e+04 4.56289e+01 5.85359e+01 -9.12056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48030e+04 -1.50759e+04 -1.25877e+05 3.13679e+04 -9.45091e+04 Temperature Pressure (bar) Constr. rmsd 3.00049e+02 -4.46041e+01 1.94954e-04 DD step 2467999 load imb.: force 20.8% Step Time Lambda 2468000 49360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05739e+03 1.20855e+04 2.87637e+01 5.30372e+01 -9.15195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45163e+04 -1.51952e+04 -1.26006e+05 3.08936e+04 -9.51127e+04 Temperature Pressure (bar) Constr. rmsd 2.95513e+02 4.33726e+00 1.97365e-04 DD step 2468499 load imb.: force 20.2% Step Time Lambda 2468500 49370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98691e+03 1.20588e+04 2.55715e+01 6.34342e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46567e+04 -1.51106e+04 -1.25732e+05 3.13213e+04 -9.44103e+04 Temperature Pressure (bar) Constr. rmsd 2.99603e+02 -8.68916e+00 1.83531e-04 DD step 2468999 load imb.: force 19.4% Step Time Lambda 2469000 49380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07303e+03 1.22088e+04 2.86278e+01 5.43297e+01 -9.15312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47770e+04 -1.51586e+04 -1.26102e+05 3.11005e+04 -9.50016e+04 Temperature Pressure (bar) Constr. rmsd 2.97491e+02 3.02648e+01 2.14106e-04 DD step 2469499 load imb.: force 19.3% Step Time Lambda 2469500 49390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06417e+03 1.23174e+04 3.66543e+01 5.65044e+01 -9.08084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52975e+04 -1.53523e+04 -1.25984e+05 3.18408e+04 -9.41427e+04 Temperature Pressure (bar) Constr. rmsd 3.04572e+02 9.91452e+01 1.98838e-04 DD step 2469999 load imb.: force 21.7% Step Time Lambda 2470000 49400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02007e+03 1.24574e+04 2.83075e+01 4.85814e+01 -9.07435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51900e+04 -1.52339e+04 -1.25613e+05 3.14066e+04 -9.42064e+04 Temperature Pressure (bar) Constr. rmsd 3.00420e+02 -5.28006e+01 1.88552e-04 DD step 2470499 load imb.: force 18.9% Step Time Lambda 2470500 49410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07698e+03 1.20964e+04 3.40141e+01 6.04892e+01 -9.10473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46231e+04 -1.51359e+04 -1.25538e+05 3.15291e+04 -9.40094e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 4.62839e+01 2.03386e-04 DD step 2470999 load imb.: force 18.8% Step Time Lambda 2471000 49420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17167e+03 1.19343e+04 2.83750e+01 6.15145e+01 -9.16741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44331e+04 -1.50901e+04 -1.26001e+05 3.09822e+04 -9.50192e+04 Temperature Pressure (bar) Constr. rmsd 2.96359e+02 2.44071e+01 1.95661e-04 DD step 2471499 load imb.: force 20.0% Step Time Lambda 2471500 49430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14403e+03 1.22866e+04 3.84941e+01 6.79991e+01 -9.11846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50995e+04 -1.51788e+04 -1.25926e+05 3.12679e+04 -9.46578e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 -1.87898e+01 1.97360e-04 DD step 2471999 load imb.: force 19.2% Step Time Lambda 2472000 49440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19263e+03 1.22541e+04 4.06248e+01 6.44826e+01 -9.13439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48089e+04 -1.53224e+04 -1.25923e+05 3.09318e+04 -9.49915e+04 Temperature Pressure (bar) Constr. rmsd 2.95878e+02 1.73022e+01 1.91368e-04 DD step 2472499 load imb.: force 21.1% Step Time Lambda 2472500 49450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20176e+03 1.22627e+04 3.04317e+01 6.82787e+01 -9.11778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49170e+04 -1.51942e+04 -1.25726e+05 3.11973e+04 -9.45286e+04 Temperature Pressure (bar) Constr. rmsd 2.98417e+02 9.25721e+01 1.86008e-04 DD step 2472999 load imb.: force 21.2% Step Time Lambda 2473000 49460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07331e+03 1.23840e+04 6.14394e+01 5.76146e+01 -9.12486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52668e+04 -1.53347e+04 -1.26274e+05 3.14322e+04 -9.48417e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 -2.54186e+01 1.92204e-04 DD step 2473499 load imb.: force 20.5% Step Time Lambda 2473500 49470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07291e+03 1.22273e+04 2.75886e+01 4.48403e+01 -9.11773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51404e+04 -1.53108e+04 -1.26256e+05 3.13828e+04 -9.48730e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 -3.91388e+01 2.01887e-04 DD step 2473999 load imb.: force 19.5% Step Time Lambda 2474000 49480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24333e+03 1.22785e+04 3.62171e+01 1.09432e+02 -9.14811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44113e+04 -1.52329e+04 -1.25458e+05 3.15261e+04 -9.39318e+04 Temperature Pressure (bar) Constr. rmsd 3.01562e+02 -6.84117e+01 1.78385e-04 DD step 2474499 load imb.: force 20.2% Step Time Lambda 2474500 49490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31152e+03 1.24150e+04 6.13305e+01 6.73503e+01 -9.13640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47561e+04 -1.52984e+04 -1.25563e+05 3.10694e+04 -9.44940e+04 Temperature Pressure (bar) Constr. rmsd 2.97194e+02 -1.18015e+02 1.88869e-04 DD step 2474999 load imb.: force 20.4% Step Time Lambda 2475000 49500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98831e+03 1.24351e+04 4.66524e+01 6.88312e+01 -9.05846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49107e+04 -1.54278e+04 -1.25384e+05 3.13742e+04 -9.40101e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 3.85174e+01 1.87082e-04 DD step 2475499 load imb.: force 18.8% Step Time Lambda 2475500 49510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24443e+03 1.21138e+04 3.40463e+01 5.54577e+01 -9.12556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46735e+04 -1.51527e+04 -1.25634e+05 3.13638e+04 -9.42703e+04 Temperature Pressure (bar) Constr. rmsd 3.00010e+02 6.21446e+01 2.03321e-04 DD step 2475999 load imb.: force 20.7% Step Time Lambda 2476000 49520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10501e+03 1.22264e+04 3.26664e+01 7.39616e+01 -9.06612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51978e+04 -1.53515e+04 -1.25773e+05 3.19319e+04 -9.38406e+04 Temperature Pressure (bar) Constr. rmsd 3.05444e+02 1.46849e+02 1.93216e-04 DD step 2476499 load imb.: force 18.8% Step Time Lambda 2476500 49530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94361e+03 1.23314e+04 3.94827e+01 6.52179e+01 -9.10797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54285e+04 -1.53300e+04 -1.26458e+05 3.12803e+04 -9.51782e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 7.31345e+01 1.88297e-04 DD step 2476999 load imb.: force 19.4% Step Time Lambda 2477000 49540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12572e+03 1.21512e+04 2.90776e+01 5.15050e+01 -9.14343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46322e+04 -1.51422e+04 -1.25851e+05 3.15170e+04 -9.43342e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 3.40932e+01 1.93857e-04 DD step 2477499 load imb.: force 19.5% Step Time Lambda 2477500 49550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04149e+03 1.23106e+04 2.59408e+01 5.50505e+01 -9.13284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47424e+04 -1.53782e+04 -1.26016e+05 3.13090e+04 -9.47070e+04 Temperature Pressure (bar) Constr. rmsd 2.99486e+02 6.52676e+01 1.97355e-04 DD step 2477999 load imb.: force 17.3% Step Time Lambda 2478000 49560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18612e+03 1.22452e+04 2.21786e+01 5.22937e+01 -9.10806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52334e+04 -1.52712e+04 -1.26079e+05 3.14280e+04 -9.46514e+04 Temperature Pressure (bar) Constr. rmsd 3.00624e+02 2.60944e+01 1.84513e-04 DD step 2478499 load imb.: force 19.0% Step Time Lambda 2478500 49570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20916e+03 1.23588e+04 2.50723e+01 3.91187e+01 -9.07664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50496e+04 -1.52845e+04 -1.25468e+05 3.12270e+04 -9.42415e+04 Temperature Pressure (bar) Constr. rmsd 2.98701e+02 9.17008e+01 1.97856e-04 DD step 2478999 load imb.: force 18.7% Step Time Lambda 2479000 49580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26531e+03 1.22804e+04 2.68012e+01 5.80456e+01 -9.12962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46310e+04 -1.54067e+04 -1.25703e+05 3.11427e+04 -9.45607e+04 Temperature Pressure (bar) Constr. rmsd 2.97895e+02 5.84255e+01 1.97885e-04 DD step 2479499 load imb.: force 19.3% Step Time Lambda 2479500 49590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25466e+03 1.21458e+04 1.89996e+01 5.42006e+01 -9.12421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41241e+04 -1.52160e+04 -1.25109e+05 3.16633e+04 -9.34454e+04 Temperature Pressure (bar) Constr. rmsd 3.02874e+02 -4.42330e+01 2.00339e-04 DD step 2479999 load imb.: force 19.3% Step Time Lambda 2480000 49600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99632e+03 1.22407e+04 4.73674e+01 6.02071e+01 -9.14535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47028e+04 -1.51161e+04 -1.25928e+05 3.14698e+04 -9.44579e+04 Temperature Pressure (bar) Constr. rmsd 3.01024e+02 -1.86866e+01 1.94018e-04 DD step 2480499 load imb.: force 19.6% Step Time Lambda 2480500 49610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15170e+03 1.21996e+04 2.90133e+01 7.32091e+01 -9.18257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39717e+04 -1.52349e+04 -1.25579e+05 3.13162e+04 -9.42625e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 3.47987e+01 1.94325e-04 DD step 2480999 load imb.: force 23.4% Step Time Lambda 2481000 49620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23303e+03 1.24160e+04 2.73603e+01 7.37310e+01 -9.19422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51688e+04 -1.53800e+04 -1.26741e+05 3.13208e+04 -9.54200e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 -9.98935e+00 2.08033e-04 DD step 2481499 load imb.: force 19.4% Step Time Lambda 2481500 49630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13062e+03 1.21853e+04 2.36168e+01 6.47735e+01 -9.11243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48772e+04 -1.52081e+04 -1.25805e+05 3.15193e+04 -9.42860e+04 Temperature Pressure (bar) Constr. rmsd 3.01498e+02 1.81469e+00 2.04038e-04 DD step 2481999 load imb.: force 21.9% Step Time Lambda 2482000 49640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85785e+03 1.21766e+04 1.95228e+01 6.24638e+01 -9.11250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46784e+04 -1.51957e+04 -1.25883e+05 3.12248e+04 -9.46578e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 -8.62228e+00 1.97440e-04 DD step 2482499 load imb.: force 18.4% Step Time Lambda 2482500 49650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02213e+03 1.19543e+04 4.72059e+01 6.15353e+01 -9.13828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44184e+04 -1.51603e+04 -1.25876e+05 3.12189e+04 -9.46575e+04 Temperature Pressure (bar) Constr. rmsd 2.98624e+02 -8.01201e+01 1.81695e-04 DD step 2482999 load imb.: force 19.6% Step Time Lambda 2483000 49660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14220e+03 1.22013e+04 3.50581e+01 6.97817e+01 -9.10986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43976e+04 -1.51681e+04 -1.25216e+05 3.13134e+04 -9.39025e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 4.40063e+01 2.01185e-04 DD step 2483499 load imb.: force 21.1% Step Time Lambda 2483500 49670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92702e+03 1.20987e+04 2.52663e+01 3.56688e+01 -9.07549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42579e+04 -1.50795e+04 -1.25006e+05 3.12738e+04 -9.37319e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 -2.41749e+01 1.98101e-04 DD step 2483999 load imb.: force 21.9% Step Time Lambda 2484000 49680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99414e+03 1.24893e+04 1.81432e+01 8.17911e+01 -9.11932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53043e+04 -1.52700e+04 -1.26184e+05 3.13193e+04 -9.48649e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 -1.21549e+02 2.04599e-04 DD step 2484499 load imb.: force 18.6% Step Time Lambda 2484500 49690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96306e+03 1.20376e+04 2.76047e+01 8.76805e+01 -9.15788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42659e+04 -1.51473e+04 -1.25876e+05 3.13305e+04 -9.45455e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 -7.90373e+01 1.95500e-04 DD step 2484999 load imb.: force 19.1% Step Time Lambda 2485000 49700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06666e+03 1.22438e+04 4.04067e+01 6.98580e+01 -9.13391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50115e+04 -1.52873e+04 -1.26217e+05 3.08725e+04 -9.53448e+04 Temperature Pressure (bar) Constr. rmsd 2.95310e+02 -4.50857e+01 1.99077e-04 DD step 2485499 load imb.: force 19.5% Step Time Lambda 2485500 49710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02282e+03 1.20744e+04 4.02182e+01 6.20173e+01 -9.10434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47886e+04 -1.52819e+04 -1.25914e+05 3.11637e+04 -9.47508e+04 Temperature Pressure (bar) Constr. rmsd 2.98096e+02 -2.89279e+01 1.91321e-04 DD step 2485999 load imb.: force 22.8% Step Time Lambda 2486000 49720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97095e+03 1.22565e+04 2.58064e+01 6.87007e+01 -9.06147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51816e+04 -1.53375e+04 -1.25812e+05 3.13526e+04 -9.44592e+04 Temperature Pressure (bar) Constr. rmsd 2.99902e+02 4.63551e+01 1.99760e-04 DD step 2486499 load imb.: force 17.9% Step Time Lambda 2486500 49730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97777e+03 1.20205e+04 3.78593e+01 6.01766e+01 -9.10892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46890e+04 -1.50759e+04 -1.25758e+05 3.12390e+04 -9.45189e+04 Temperature Pressure (bar) Constr. rmsd 2.98816e+02 3.81387e+01 1.81740e-04 DD step 2486999 load imb.: force 19.9% Step Time Lambda 2487000 49740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05780e+03 1.22757e+04 2.80021e+01 6.14895e+01 -9.15528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48842e+04 -1.51516e+04 -1.26166e+05 3.14330e+04 -9.47325e+04 Temperature Pressure (bar) Constr. rmsd 3.00672e+02 -4.04319e+01 1.96330e-04 DD step 2487499 load imb.: force 19.0% Step Time Lambda 2487500 49750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13192e+03 1.22606e+04 2.71369e+01 6.05311e+01 -9.12634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49979e+04 -1.53211e+04 -1.26102e+05 3.16721e+04 -9.44301e+04 Temperature Pressure (bar) Constr. rmsd 3.02959e+02 -2.89230e+00 1.92593e-04 DD step 2487999 load imb.: force 20.0% Step Time Lambda 2488000 49760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26133e+03 1.22526e+04 3.25094e+01 5.90474e+01 -9.15516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45760e+04 -1.52334e+04 -1.25756e+05 3.11643e+04 -9.45912e+04 Temperature Pressure (bar) Constr. rmsd 2.98102e+02 -3.21098e+01 1.89516e-04 DD step 2488499 load imb.: force 21.1% Step Time Lambda 2488500 49770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85778e+03 1.21037e+04 2.95293e+01 6.23410e+01 -9.12171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43729e+04 -1.52218e+04 -1.25758e+05 3.14660e+04 -9.42925e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 -5.21887e+01 1.85676e-04 DD step 2488999 load imb.: force 17.9% Step Time Lambda 2489000 49780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96142e+03 1.21763e+04 2.73036e+01 8.80022e+01 -9.10377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44451e+04 -1.52764e+04 -1.25506e+05 3.15979e+04 -9.39083e+04 Temperature Pressure (bar) Constr. rmsd 3.02249e+02 6.44640e+01 1.81418e-04 DD step 2489499 load imb.: force 22.8% Step Time Lambda 2489500 49790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91180e+03 1.21809e+04 4.57592e+01 8.92048e+01 -9.12824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44777e+04 -1.50968e+04 -1.25629e+05 3.13222e+04 -9.43070e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 6.81959e+01 1.97347e-04 DD step 2489999 load imb.: force 20.4% Step Time Lambda 2490000 49800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06514e+03 1.19747e+04 2.67402e+01 6.67990e+01 -9.13898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45778e+04 -1.50692e+04 -1.25903e+05 3.12497e+04 -9.46538e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 8.70310e+01 1.82164e-04 DD step 2490499 load imb.: force 20.2% Step Time Lambda 2490500 49810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17268e+03 1.22908e+04 2.66748e+01 5.79393e+01 -9.11516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48491e+04 -1.52161e+04 -1.25669e+05 3.19326e+04 -9.37361e+04 Temperature Pressure (bar) Constr. rmsd 3.05451e+02 4.32075e+01 1.98387e-04 DD step 2490999 load imb.: force 21.5% Step Time Lambda 2491000 49820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02046e+03 1.21613e+04 2.88128e+01 5.81855e+01 -9.06708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50808e+04 -1.52839e+04 -1.25767e+05 3.11580e+04 -9.46087e+04 Temperature Pressure (bar) Constr. rmsd 2.98042e+02 7.78097e+01 1.96392e-04 DD step 2491499 load imb.: force 20.1% Step Time Lambda 2491500 49830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95302e+03 1.21638e+04 2.93304e+01 7.95683e+01 -9.15505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44682e+04 -1.52076e+04 -1.26001e+05 3.12572e+04 -9.47433e+04 Temperature Pressure (bar) Constr. rmsd 2.98990e+02 4.17605e+01 2.04037e-04 DD step 2491999 load imb.: force 17.8% Step Time Lambda 2492000 49840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04677e+03 1.23514e+04 3.01609e+01 5.59547e+01 -9.07257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53145e+04 -1.52854e+04 -1.25841e+05 3.17683e+04 -9.40731e+04 Temperature Pressure (bar) Constr. rmsd 3.03879e+02 8.28574e+01 2.01000e-04 DD step 2492499 load imb.: force 18.4% Step Time Lambda 2492500 49850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10748e+03 1.24442e+04 2.69535e+01 6.46975e+01 -9.13079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54290e+04 -1.53489e+04 -1.26443e+05 3.12926e+04 -9.51499e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 8.10064e+01 1.99589e-04 DD step 2492999 load imb.: force 19.5% Step Time Lambda 2493000 49860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88315e+03 1.21564e+04 4.10808e+01 4.65847e+01 -9.10111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47542e+04 -1.51689e+04 -1.25807e+05 3.11959e+04 -9.46110e+04 Temperature Pressure (bar) Constr. rmsd 2.98404e+02 3.29859e+01 2.00254e-04 DD step 2493499 load imb.: force 19.0% Step Time Lambda 2493500 49870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99264e+03 1.21120e+04 4.18653e+01 6.16958e+01 -9.19466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40199e+04 -1.51898e+04 -1.25948e+05 3.11969e+04 -9.47513e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 -1.10897e+02 1.86989e-04 DD step 2493999 load imb.: force 22.0% Step Time Lambda 2494000 49880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02307e+03 1.19759e+04 2.83967e+01 4.88723e+01 -9.11396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44161e+04 -1.52980e+04 -1.25777e+05 3.14634e+04 -9.43141e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 1.59467e+01 2.03520e-04 DD step 2494499 load imb.: force 20.7% Step Time Lambda 2494500 49890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96396e+03 1.20382e+04 3.15144e+01 7.44227e+01 -9.13810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41038e+04 -1.49721e+04 -1.25349e+05 3.11397e+04 -9.42091e+04 Temperature Pressure (bar) Constr. rmsd 2.97867e+02 -1.30245e+01 1.88922e-04 DD step 2494999 load imb.: force 21.0% Step Time Lambda 2495000 49900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80736e+03 1.22289e+04 3.82916e+01 6.95645e+01 -9.06697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52168e+04 -1.51531e+04 -1.25896e+05 3.14490e+04 -9.44465e+04 Temperature Pressure (bar) Constr. rmsd 3.00825e+02 -4.16249e+01 1.91701e-04 DD step 2495499 load imb.: force 16.8% Step Time Lambda 2495500 49910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89785e+03 1.22405e+04 2.10927e+01 6.14488e+01 -9.10630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47996e+04 -1.51756e+04 -1.25817e+05 3.12613e+04 -9.45560e+04 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 1.27071e+02 2.01842e-04 DD step 2495999 load imb.: force 19.0% Step Time Lambda 2496000 49920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96767e+03 1.22009e+04 2.19075e+01 5.87683e+01 -9.15048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49620e+04 -1.53607e+04 -1.26578e+05 3.08019e+04 -9.57764e+04 Temperature Pressure (bar) Constr. rmsd 2.94635e+02 5.93322e+00 1.93396e-04 DD step 2496499 load imb.: force 20.4% Step Time Lambda 2496500 49930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13754e+03 1.22577e+04 1.93847e+01 6.45460e+01 -9.10409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48831e+04 -1.51895e+04 -1.25634e+05 3.15100e+04 -9.41243e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 -8.87252e+01 1.83002e-04 DD step 2496999 load imb.: force 21.2% Step Time Lambda 2497000 49940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00829e+03 1.23205e+04 2.90908e+01 6.80017e+01 -9.08499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51780e+04 -1.52390e+04 -1.25841e+05 3.11576e+04 -9.46834e+04 Temperature Pressure (bar) Constr. rmsd 2.98038e+02 1.29505e+02 1.98924e-04 DD step 2497499 load imb.: force 17.4% Step Time Lambda 2497500 49950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02291e+03 1.19014e+04 2.86758e+01 9.18892e+01 -9.08019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38369e+04 -1.51771e+04 -1.24771e+05 3.17299e+04 -9.30410e+04 Temperature Pressure (bar) Constr. rmsd 3.03512e+02 4.48529e+01 2.07072e-04 DD step 2497999 load imb.: force 19.4% Step Time Lambda 2498000 49960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09882e+03 1.21803e+04 4.84854e+01 6.82048e+01 -9.15837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46463e+04 -1.52108e+04 -1.26045e+05 3.15784e+04 -9.44665e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 4.36877e+01 1.92034e-04 DD step 2498499 load imb.: force 21.2% Step Time Lambda 2498500 49970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04382e+03 1.25806e+04 2.87329e+01 5.75583e+01 -9.05680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53199e+04 -1.53904e+04 -1.25568e+05 3.12461e+04 -9.43215e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 7.26797e+01 1.99578e-04 DD step 2498999 load imb.: force 18.5% Step Time Lambda 2499000 49980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09449e+03 1.22211e+04 4.35136e+01 4.56060e+01 -9.09114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50361e+04 -1.52435e+04 -1.25786e+05 3.13419e+04 -9.44444e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 5.13301e+01 1.99482e-04 DD step 2499499 load imb.: force 19.4% Step Time Lambda 2499500 49990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16137e+03 1.23250e+04 1.13811e+01 6.04652e+01 -9.08936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54584e+04 -1.53500e+04 -1.26144e+05 3.15916e+04 -9.45521e+04 Temperature Pressure (bar) Constr. rmsd 3.02189e+02 3.18500e+01 1.99411e-04 DD step 2499999 load imb.: force 23.4% Step Time Lambda 2500000 50000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10946e+03 1.21225e+04 4.65975e+01 6.00979e+01 -9.10083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48238e+04 -1.52598e+04 -1.25753e+05 3.12559e+04 -9.44972e+04 Temperature Pressure (bar) Constr. rmsd 2.98978e+02 3.66961e+01 1.86106e-04 DD step 2500499 load imb.: force 19.8% Step Time Lambda 2500500 50010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08765e+03 1.19822e+04 3.59809e+01 7.01861e+01 -9.15371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47572e+04 -1.52188e+04 -1.26337e+05 3.07902e+04 -9.55468e+04 Temperature Pressure (bar) Constr. rmsd 2.94523e+02 5.77854e+01 1.87820e-04 DD step 2500999 load imb.: force 20.7% Step Time Lambda 2501000 50020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06446e+03 1.21668e+04 2.04708e+01 4.14283e+01 -9.10447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47439e+04 -1.52114e+04 -1.25707e+05 3.15366e+04 -9.41703e+04 Temperature Pressure (bar) Constr. rmsd 3.01662e+02 -1.50668e+01 1.92438e-04 DD step 2501499 load imb.: force 21.5% Step Time Lambda 2501500 50030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94649e+03 1.20783e+04 2.46424e+01 7.30076e+01 -9.11134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52787e+04 -1.51604e+04 -1.26430e+05 3.11162e+04 -9.53138e+04 Temperature Pressure (bar) Constr. rmsd 2.97642e+02 1.44575e+02 1.87378e-04 DD step 2501999 load imb.: force 21.0% Step Time Lambda 2502000 50040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03366e+03 1.23306e+04 3.47047e+01 5.81793e+01 -9.06945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50041e+04 -1.52965e+04 -1.25538e+05 3.14316e+04 -9.41063e+04 Temperature Pressure (bar) Constr. rmsd 3.00659e+02 -3.79958e+01 1.85175e-04 DD step 2502499 load imb.: force 19.8% Step Time Lambda 2502500 50050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21210e+03 1.24055e+04 2.90395e+01 5.24213e+01 -9.14199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54363e+04 -1.53795e+04 -1.26537e+05 3.14564e+04 -9.50803e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 1.80030e+01 2.06074e-04 DD step 2502999 load imb.: force 21.9% Step Time Lambda 2503000 50060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03389e+03 1.22267e+04 2.91724e+01 6.93770e+01 -9.17017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42786e+04 -1.50424e+04 -1.25663e+05 3.13384e+04 -9.43251e+04 Temperature Pressure (bar) Constr. rmsd 2.99767e+02 6.18985e-01 2.02857e-04 DD step 2503499 load imb.: force 21.0% Step Time Lambda 2503500 50070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19736e+03 1.22903e+04 2.99001e+01 4.84207e+01 -9.14090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48951e+04 -1.53435e+04 -1.26082e+05 3.13625e+04 -9.47191e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 -3.61500e+01 1.88696e-04 DD step 2503999 load imb.: force 22.4% Step Time Lambda 2504000 50080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16769e+03 1.20533e+04 3.04491e+01 5.37651e+01 -9.05119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48104e+04 -1.50212e+04 -1.25038e+05 3.15113e+04 -9.35270e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 9.37115e+01 1.88535e-04 DD step 2504499 load imb.: force 20.9% Step Time Lambda 2504500 50090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02131e+03 1.22571e+04 3.00852e+01 4.69682e+01 -9.11688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51968e+04 -1.52357e+04 -1.26246e+05 3.17667e+04 -9.44792e+04 Temperature Pressure (bar) Constr. rmsd 3.03864e+02 -6.33914e+01 1.93266e-04 DD step 2504999 load imb.: force 19.5% Step Time Lambda 2505000 50100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17579e+03 1.23415e+04 2.02247e+01 4.99546e+01 -9.06498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52784e+04 -1.52498e+04 -1.25591e+05 3.13488e+04 -9.42418e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 9.76287e+00 1.91009e-04 DD step 2505499 load imb.: force 19.5% Step Time Lambda 2505500 50110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02316e+03 1.20808e+04 3.19066e+01 6.28541e+01 -9.13099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42382e+04 -1.52651e+04 -1.25614e+05 3.15050e+04 -9.41094e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 7.31897e+01 1.97406e-04 DD step 2505999 load imb.: force 19.8% Step Time Lambda 2506000 50120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04431e+03 1.23413e+04 1.79620e+01 8.38253e+01 -9.11765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52830e+04 -1.53830e+04 -1.26355e+05 3.17562e+04 -9.45989e+04 Temperature Pressure (bar) Constr. rmsd 3.03764e+02 4.19393e+01 1.95572e-04 DD step 2506499 load imb.: force 20.3% Step Time Lambda 2506500 50130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27304e+03 1.22026e+04 2.31831e+01 5.44184e+01 -9.11468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49061e+04 -1.53229e+04 -1.25822e+05 3.12074e+04 -9.46150e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 2.60837e+01 1.97048e-04 DD step 2506999 load imb.: force 20.3% Step Time Lambda 2507000 50140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07085e+03 1.25386e+04 3.96600e+01 5.88726e+01 -9.13323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48386e+04 -1.53515e+04 -1.25814e+05 3.15058e+04 -9.43086e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 8.22940e+01 2.05004e-04 DD step 2507499 load imb.: force 18.6% Step Time Lambda 2507500 50150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98964e+03 1.23134e+04 3.22787e+01 5.49249e+01 -9.10895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51538e+04 -1.52294e+04 -1.26082e+05 3.14365e+04 -9.46460e+04 Temperature Pressure (bar) Constr. rmsd 3.00705e+02 3.30590e+01 2.03963e-04 DD step 2507999 load imb.: force 22.9% Step Time Lambda 2508000 50160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08140e+03 1.24022e+04 3.79766e+01 6.57541e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50554e+04 -1.52780e+04 -1.25977e+05 3.08383e+04 -9.51383e+04 Temperature Pressure (bar) Constr. rmsd 2.94984e+02 -1.67175e+01 1.89328e-04 DD step 2508499 load imb.: force 19.5% Step Time Lambda 2508500 50170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10381e+03 1.23196e+04 4.45914e+01 5.97051e+01 -9.13358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47288e+04 -1.53320e+04 -1.25869e+05 3.14063e+04 -9.44627e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 -5.09357e+01 1.96185e-04 DD step 2508999 load imb.: force 19.6% Step Time Lambda 2509000 50180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96508e+03 1.21351e+04 2.96747e+01 1.14886e+02 -9.08810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46993e+04 -1.52643e+04 -1.25600e+05 3.12418e+04 -9.43581e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 4.22877e+01 1.91929e-04 DD step 2509499 load imb.: force 18.5% Step Time Lambda 2509500 50190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17141e+03 1.24296e+04 2.55336e+01 6.62738e+01 -9.09242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54261e+04 -1.53352e+04 -1.25993e+05 3.13227e+04 -9.46700e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 7.09915e+01 1.98675e-04 DD step 2509999 load imb.: force 17.7% Step Time Lambda 2510000 50200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97210e+03 1.24189e+04 3.12133e+01 5.57433e+01 -9.12154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52141e+04 -1.53219e+04 -1.26273e+05 3.15642e+04 -9.47093e+04 Temperature Pressure (bar) Constr. rmsd 3.01927e+02 -3.26241e+01 1.86551e-04 DD step 2510499 load imb.: force 18.2% Step Time Lambda 2510500 50210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26421e+03 1.23038e+04 3.46553e+01 6.67944e+01 -9.11867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52245e+04 -1.53864e+04 -1.26128e+05 3.12852e+04 -9.48428e+04 Temperature Pressure (bar) Constr. rmsd 2.99259e+02 6.64212e+01 1.93136e-04 DD step 2510999 load imb.: force 19.2% Step Time Lambda 2511000 50220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14439e+03 1.22184e+04 3.53941e+01 5.78696e+01 -9.15739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53911e+04 -1.52389e+04 -1.26748e+05 3.17997e+04 -9.49482e+04 Temperature Pressure (bar) Constr. rmsd 3.04180e+02 -4.82123e+00 1.96527e-04 DD step 2511499 load imb.: force 20.0% Step Time Lambda 2511500 50230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05279e+03 1.22983e+04 2.98948e+01 6.53835e+01 -9.06655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54983e+04 -1.52792e+04 -1.25997e+05 3.14938e+04 -9.45029e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 3.21289e+01 1.93241e-04 DD step 2511999 load imb.: force 18.8% Step Time Lambda 2512000 50240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11937e+03 1.25552e+04 4.44917e+01 6.86250e+01 -9.09338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52039e+04 -1.53699e+04 -1.25720e+05 3.12249e+04 -9.44950e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 -2.05555e+01 1.84255e-04 DD step 2512499 load imb.: force 19.6% Step Time Lambda 2512500 50250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90090e+03 1.22926e+04 3.58135e+01 6.11300e+01 -9.13117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44715e+04 -1.52174e+04 -1.25710e+05 3.13821e+04 -9.43280e+04 Temperature Pressure (bar) Constr. rmsd 3.00185e+02 5.51676e+01 2.01725e-04 DD step 2512999 load imb.: force 16.9% Step Time Lambda 2513000 50260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35316e+03 1.22884e+04 3.32484e+01 6.00217e+01 -9.07607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48331e+04 -1.53977e+04 -1.25257e+05 3.11305e+04 -9.41261e+04 Temperature Pressure (bar) Constr. rmsd 2.97779e+02 3.77565e+01 1.96100e-04 DD step 2513499 load imb.: force 18.8% Step Time Lambda 2513500 50270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14555e+03 1.22782e+04 3.32993e+01 6.61025e+01 -9.14832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48318e+04 -1.52868e+04 -1.26079e+05 3.16225e+04 -9.44560e+04 Temperature Pressure (bar) Constr. rmsd 3.02484e+02 -1.41438e+01 1.96704e-04 DD step 2513999 load imb.: force 19.8% Step Time Lambda 2514000 50280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13321e+03 1.24283e+04 4.21666e+01 4.52830e+01 -9.12893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50082e+04 -1.52344e+04 -1.25883e+05 3.15616e+04 -9.43212e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 4.38125e+01 1.93622e-04 DD step 2514499 load imb.: force 21.8% Step Time Lambda 2514500 50290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18329e+03 1.23706e+04 3.62363e+01 4.87106e+01 -9.13797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47343e+04 -1.52923e+04 -1.25767e+05 3.13312e+04 -9.44361e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 -6.56391e+01 1.95471e-04 DD step 2514999 load imb.: force 18.4% Step Time Lambda 2515000 50300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01872e+03 1.20065e+04 3.09355e+01 4.27487e+01 -9.09824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43522e+04 -1.51973e+04 -1.25433e+05 3.14164e+04 -9.40166e+04 Temperature Pressure (bar) Constr. rmsd 3.00514e+02 7.06792e+01 2.01825e-04 DD step 2515499 load imb.: force 17.4% Step Time Lambda 2515500 50310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17435e+03 1.21027e+04 2.59569e+01 5.27696e+01 -9.11868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45309e+04 -1.53263e+04 -1.25688e+05 3.14201e+04 -9.42682e+04 Temperature Pressure (bar) Constr. rmsd 3.00548e+02 9.43573e+01 2.03292e-04 DD step 2515999 load imb.: force 18.3% Step Time Lambda 2516000 50320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06446e+03 1.24288e+04 2.08366e+01 6.70127e+01 -9.13289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52336e+04 -1.55198e+04 -1.26501e+05 3.16868e+04 -9.48142e+04 Temperature Pressure (bar) Constr. rmsd 3.03100e+02 -6.48629e+01 1.92729e-04 DD step 2516499 load imb.: force 21.2% Step Time Lambda 2516500 50330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01049e+03 1.22036e+04 3.35828e+01 5.49967e+01 -9.13073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47046e+04 -1.51631e+04 -1.25872e+05 3.14538e+04 -9.44185e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 6.41469e+01 1.93446e-04 DD step 2516999 load imb.: force 19.1% Step Time Lambda 2517000 50340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84557e+03 1.21991e+04 2.42604e+01 6.70001e+01 -9.07159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44578e+04 -1.51431e+04 -1.25181e+05 3.12698e+04 -9.39113e+04 Temperature Pressure (bar) Constr. rmsd 2.99110e+02 1.14130e+02 2.05553e-04 DD step 2517499 load imb.: force 17.7% Step Time Lambda 2517500 50350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03480e+03 1.21158e+04 4.96734e+01 5.89893e+01 -9.10416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43947e+04 -1.51792e+04 -1.25356e+05 3.12107e+04 -9.41455e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 -5.32898e+00 1.94408e-04 DD step 2517999 load imb.: force 19.1% Step Time Lambda 2518000 50360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16137e+03 1.22347e+04 4.02119e+01 4.67549e+01 -9.09154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48421e+04 -1.53204e+04 -1.25595e+05 3.10328e+04 -9.45621e+04 Temperature Pressure (bar) Constr. rmsd 2.96844e+02 1.23928e+02 2.02238e-04 DD step 2518499 load imb.: force 19.6% Step Time Lambda 2518500 50370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14441e+03 1.23330e+04 2.94220e+01 3.50635e+01 -9.07930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49372e+04 -1.52958e+04 -1.25484e+05 3.11630e+04 -9.43211e+04 Temperature Pressure (bar) Constr. rmsd 2.98089e+02 -6.87547e+01 1.93394e-04 DD step 2518999 load imb.: force 18.6% Step Time Lambda 2519000 50380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02888e+03 1.24197e+04 2.67563e+01 6.44263e+01 -9.07083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49751e+04 -1.54146e+04 -1.25558e+05 3.17054e+04 -9.38527e+04 Temperature Pressure (bar) Constr. rmsd 3.03278e+02 6.59070e+00 1.94948e-04 DD step 2519499 load imb.: force 18.9% Step Time Lambda 2519500 50390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02179e+03 1.21784e+04 4.26109e+01 5.08559e+01 -9.12717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48396e+04 -1.51477e+04 -1.25965e+05 3.18732e+04 -9.40921e+04 Temperature Pressure (bar) Constr. rmsd 3.04883e+02 1.41328e+01 2.04719e-04 DD step 2519999 load imb.: force 20.3% Step Time Lambda 2520000 50400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96378e+03 1.21672e+04 3.26560e+01 5.26343e+01 -9.11403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40545e+04 -1.51950e+04 -1.25173e+05 3.09732e+04 -9.42002e+04 Temperature Pressure (bar) Constr. rmsd 2.96274e+02 3.00388e+01 1.91040e-04 DD step 2520499 load imb.: force 17.9% Step Time Lambda 2520500 50410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07175e+03 1.23672e+04 2.71627e+01 5.57382e+01 -9.12990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51452e+04 -1.53725e+04 -1.26295e+05 3.13447e+04 -9.49501e+04 Temperature Pressure (bar) Constr. rmsd 2.99827e+02 -1.96418e+01 1.94771e-04 DD step 2520999 load imb.: force 24.8% Step Time Lambda 2521000 50420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87008e+03 1.23494e+04 3.36610e+01 4.96193e+01 -9.11980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44736e+04 -1.51725e+04 -1.25541e+05 3.16525e+04 -9.38888e+04 Temperature Pressure (bar) Constr. rmsd 3.02772e+02 -1.52888e+01 2.00080e-04 DD step 2521499 load imb.: force 19.1% Step Time Lambda 2521500 50430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12370e+03 1.22125e+04 2.01944e+01 5.61789e+01 -9.13889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48899e+04 -1.54056e+04 -1.26272e+05 3.12163e+04 -9.50555e+04 Temperature Pressure (bar) Constr. rmsd 2.98599e+02 1.54740e+01 1.91693e-04 DD step 2521999 load imb.: force 20.8% Step Time Lambda 2522000 50440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16555e+03 1.25041e+04 2.68863e+01 7.80275e+01 -9.04874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50374e+04 -1.55293e+04 -1.25280e+05 3.13200e+04 -9.39596e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 6.80434e+00 1.91058e-04 DD step 2522499 load imb.: force 19.0% Step Time Lambda 2522500 50450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18832e+03 1.20046e+04 3.56905e+01 7.28917e+01 -9.12198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44460e+04 -1.53010e+04 -1.25665e+05 3.16143e+04 -9.40510e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 -3.36376e+01 1.90827e-04 DD step 2522999 load imb.: force 19.0% Step Time Lambda 2523000 50460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22400e+03 1.24730e+04 3.06124e+01 5.45271e+01 -9.11867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47264e+04 -1.54841e+04 -1.25615e+05 3.12898e+04 -9.43252e+04 Temperature Pressure (bar) Constr. rmsd 2.99303e+02 -8.93962e+01 1.89655e-04 DD step 2523499 load imb.: force 21.6% Step Time Lambda 2523500 50470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12592e+03 1.23784e+04 1.94622e+01 4.35198e+01 -9.05637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50043e+04 -1.52916e+04 -1.25292e+05 3.16933e+04 -9.35990e+04 Temperature Pressure (bar) Constr. rmsd 3.03162e+02 6.90333e+01 2.02219e-04 DD step 2523999 load imb.: force 19.0% Step Time Lambda 2524000 50480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07503e+03 1.24651e+04 2.93224e+01 8.73676e+01 -9.07773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49122e+04 -1.53840e+04 -1.25417e+05 3.11746e+04 -9.42420e+04 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 2.92295e+01 2.00832e-04 DD step 2524499 load imb.: force 19.0% Step Time Lambda 2524500 50490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19587e+03 1.21548e+04 3.83185e+01 9.19405e+01 -9.11781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54224e+04 -1.53767e+04 -1.26496e+05 3.11043e+04 -9.53921e+04 Temperature Pressure (bar) Constr. rmsd 2.97527e+02 1.18221e+02 1.87245e-04 DD step 2524999 load imb.: force 17.9% Step Time Lambda 2525000 50500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09832e+03 1.21628e+04 5.48670e+01 5.89597e+01 -9.10755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50471e+04 -1.51653e+04 -1.25913e+05 3.04384e+04 -9.54745e+04 Temperature Pressure (bar) Constr. rmsd 2.91158e+02 4.42592e+00 1.84325e-04 DD step 2525499 load imb.: force 18.4% Step Time Lambda 2525500 50510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14520e+03 1.22123e+04 2.08586e+01 9.35503e+01 -9.11333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47847e+04 -1.51789e+04 -1.25625e+05 3.13365e+04 -9.42885e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 -1.82875e+01 2.07954e-04 DD step 2525999 load imb.: force 20.8% Step Time Lambda 2526000 50520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99474e+03 1.22354e+04 3.69251e+01 7.34371e+01 -9.12592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45149e+04 -1.50926e+04 -1.25526e+05 3.15388e+04 -9.39874e+04 Temperature Pressure (bar) Constr. rmsd 3.01684e+02 -1.86174e+01 1.98006e-04 DD step 2526499 load imb.: force 20.1% Step Time Lambda 2526500 50530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10587e+03 1.22072e+04 2.93071e+01 4.51685e+01 -9.12495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43706e+04 -1.51961e+04 -1.25429e+05 3.16721e+04 -9.37566e+04 Temperature Pressure (bar) Constr. rmsd 3.02959e+02 -7.38001e+01 1.93088e-04 DD step 2526999 load imb.: force 19.3% Step Time Lambda 2527000 50540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90227e+03 1.24182e+04 3.46550e+01 4.61810e+01 -9.11099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52493e+04 -1.52983e+04 -1.26256e+05 3.14899e+04 -9.47662e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 8.62015e+01 2.09339e-04 DD step 2527499 load imb.: force 18.5% Step Time Lambda 2527500 50550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01646e+03 1.22767e+04 2.90670e+01 5.62746e+01 -9.14255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51174e+04 -1.52895e+04 -1.26454e+05 3.16058e+04 -9.48481e+04 Temperature Pressure (bar) Constr. rmsd 3.02325e+02 -4.00691e+00 2.10045e-04 DD step 2527999 load imb.: force 18.4% Step Time Lambda 2528000 50560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89688e+03 1.25621e+04 2.40923e+01 7.87878e+01 -9.13820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45488e+04 -1.53607e+04 -1.25730e+05 3.17076e+04 -9.40219e+04 Temperature Pressure (bar) Constr. rmsd 3.03299e+02 4.55063e+00 1.94907e-04 DD step 2528499 load imb.: force 20.0% Step Time Lambda 2528500 50570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96155e+03 1.24455e+04 2.67265e+01 7.01642e+01 -9.11244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52520e+04 -1.53037e+04 -1.26176e+05 3.14542e+04 -9.47220e+04 Temperature Pressure (bar) Constr. rmsd 3.00875e+02 5.39036e+01 2.02269e-04 DD step 2528999 load imb.: force 19.3% Step Time Lambda 2529000 50580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06741e+03 1.23290e+04 2.83195e+01 5.57830e+01 -9.14488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48822e+04 -1.53455e+04 -1.26196e+05 3.10984e+04 -9.50976e+04 Temperature Pressure (bar) Constr. rmsd 2.97471e+02 -2.18270e+00 2.04000e-04 DD step 2529499 load imb.: force 20.4% Step Time Lambda 2529500 50590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13267e+03 1.22459e+04 2.56426e+01 5.30239e+01 -9.14945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43133e+04 -1.51003e+04 -1.25451e+05 3.13788e+04 -9.40721e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 -5.59283e+01 1.81237e-04 DD step 2529999 load imb.: force 19.2% Step Time Lambda 2530000 50600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95945e+03 1.25265e+04 1.62422e+01 4.88013e+01 -9.16562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48681e+04 -1.52903e+04 -1.26264e+05 3.16055e+04 -9.46582e+04 Temperature Pressure (bar) Constr. rmsd 3.02322e+02 3.78227e+01 2.05034e-04 DD step 2530499 load imb.: force 19.3% Step Time Lambda 2530500 50610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93820e+03 1.22152e+04 3.00426e+01 6.61254e+01 -9.09509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52752e+04 -1.53082e+04 -1.26285e+05 3.13647e+04 -9.49199e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 -8.22501e+01 1.92761e-04 DD step 2530999 load imb.: force 18.7% Step Time Lambda 2531000 50620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92493e+03 1.21734e+04 5.01486e+01 6.56650e+01 -9.14496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48518e+04 -1.51950e+04 -1.26282e+05 3.16266e+04 -9.46555e+04 Temperature Pressure (bar) Constr. rmsd 3.02524e+02 1.17107e+01 2.07832e-04 DD step 2531499 load imb.: force 18.6% Step Time Lambda 2531500 50630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95384e+03 1.21811e+04 2.93802e+01 8.59661e+01 -9.06008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49188e+04 -1.52259e+04 -1.25495e+05 3.15810e+04 -9.39142e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 -3.81212e+01 2.06164e-04 DD step 2531999 load imb.: force 19.8% Step Time Lambda 2532000 50640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78749e+03 1.23439e+04 4.09357e+01 6.52594e+01 -9.06190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52575e+04 -1.51995e+04 -1.25838e+05 3.12015e+04 -9.46370e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 -1.57603e+01 1.96050e-04 DD step 2532499 load imb.: force 19.7% Step Time Lambda 2532500 50650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00225e+03 1.24102e+04 3.23798e+01 7.56734e+01 -9.13742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51045e+04 -1.52499e+04 -1.26208e+05 3.11668e+04 -9.50414e+04 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 6.44197e+01 1.94951e-04 DD step 2532999 load imb.: force 18.9% Step Time Lambda 2533000 50660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02250e+03 1.21331e+04 3.56958e+01 6.93087e+01 -9.15081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41703e+04 -1.52109e+04 -1.25629e+05 3.13486e+04 -9.42802e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 -6.46298e+01 1.90025e-04 DD step 2533499 load imb.: force 17.8% Step Time Lambda 2533500 50670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98007e+03 1.22397e+04 3.49079e+01 5.62972e+01 -9.14270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48666e+04 -1.53432e+04 -1.26326e+05 3.10904e+04 -9.52354e+04 Temperature Pressure (bar) Constr. rmsd 2.97395e+02 -1.45577e+00 2.00671e-04 DD step 2533999 load imb.: force 22.7% Step Time Lambda 2534000 50680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93926e+03 1.21987e+04 3.03972e+01 5.78285e+01 -9.10203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45387e+04 -1.51600e+04 -1.25493e+05 3.16839e+04 -9.38090e+04 Temperature Pressure (bar) Constr. rmsd 3.03071e+02 -1.41752e+01 1.91976e-04 DD step 2534499 load imb.: force 19.7% Step Time Lambda 2534500 50690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03027e+03 1.21475e+04 3.58753e+01 4.49335e+01 -9.16654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48554e+04 -1.51695e+04 -1.26432e+05 3.11890e+04 -9.52427e+04 Temperature Pressure (bar) Constr. rmsd 2.98338e+02 -4.52025e+01 1.92390e-04 DD step 2534999 load imb.: force 18.9% Step Time Lambda 2535000 50700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05785e+03 1.24535e+04 3.22645e+01 7.59857e+01 -9.07728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55905e+04 -1.54091e+04 -1.26153e+05 3.11346e+04 -9.50181e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 5.49311e+01 1.92743e-04 DD step 2535499 load imb.: force 17.1% Step Time Lambda 2535500 50710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16578e+03 1.21536e+04 3.52135e+01 6.88942e+01 -9.08073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43076e+04 -1.51362e+04 -1.24828e+05 3.07806e+04 -9.40470e+04 Temperature Pressure (bar) Constr. rmsd 2.94432e+02 4.17775e+01 1.89533e-04 DD step 2535999 load imb.: force 17.7% Step Time Lambda 2536000 50720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81022e+03 1.21911e+04 2.84871e+01 7.09676e+01 -9.09775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46387e+04 -1.51749e+04 -1.25690e+05 3.10134e+04 -9.46770e+04 Temperature Pressure (bar) Constr. rmsd 2.96658e+02 -1.76616e+01 1.96966e-04 DD step 2536499 load imb.: force 18.0% Step Time Lambda 2536500 50730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03635e+03 1.21918e+04 3.10310e+01 7.18282e+01 -9.10634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49975e+04 -1.51933e+04 -1.25923e+05 3.16440e+04 -9.42791e+04 Temperature Pressure (bar) Constr. rmsd 3.02690e+02 1.82834e+01 1.99842e-04 DD step 2536999 load imb.: force 23.2% Step Time Lambda 2537000 50740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13004e+03 1.23098e+04 3.27945e+01 6.16936e+01 -9.13929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47937e+04 -1.52073e+04 -1.25860e+05 3.11333e+04 -9.47264e+04 Temperature Pressure (bar) Constr. rmsd 2.97805e+02 6.06964e+01 1.90902e-04 DD step 2537499 load imb.: force 19.3% Step Time Lambda 2537500 50750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01246e+03 1.23632e+04 2.87030e+01 5.35610e+01 -9.19185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53599e+04 -1.53021e+04 -1.27123e+05 3.13300e+04 -9.57927e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 -1.21933e+01 1.93327e-04 DD step 2537999 load imb.: force 19.8% Step Time Lambda 2538000 50760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01785e+03 1.22654e+04 3.92941e+01 6.74320e+01 -9.09674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57036e+04 -1.53411e+04 -1.26622e+05 3.07929e+04 -9.58292e+04 Temperature Pressure (bar) Constr. rmsd 2.94549e+02 3.13852e+01 1.83978e-04 DD step 2538499 load imb.: force 23.2% Step Time Lambda 2538500 50770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96291e+03 1.23776e+04 2.12476e+01 6.97251e+01 -9.07236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51086e+04 -1.53259e+04 -1.25727e+05 3.11876e+04 -9.45390e+04 Temperature Pressure (bar) Constr. rmsd 2.98325e+02 7.22764e+01 1.82597e-04 DD step 2538999 load imb.: force 19.9% Step Time Lambda 2539000 50780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82081e+03 1.22746e+04 3.93102e+01 6.70223e+01 -9.11798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47060e+04 -1.52713e+04 -1.25955e+05 3.14969e+04 -9.44585e+04 Temperature Pressure (bar) Constr. rmsd 3.01283e+02 2.54253e+01 1.95693e-04 DD step 2539499 load imb.: force 22.3% Step Time Lambda 2539500 50790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13625e+03 1.24210e+04 3.05730e+01 5.46961e+01 -9.10721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48609e+04 -1.52623e+04 -1.25553e+05 3.14319e+04 -9.41209e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 1.11566e+02 1.90980e-04 DD step 2539999 load imb.: force 18.0% Step Time Lambda 2540000 50800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17710e+03 1.22375e+04 2.21063e+01 5.96894e+01 -9.07908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49206e+04 -1.52272e+04 -1.25442e+05 3.16497e+04 -9.37925e+04 Temperature Pressure (bar) Constr. rmsd 3.02745e+02 7.91040e+01 1.97183e-04 DD step 2540499 load imb.: force 21.8% Step Time Lambda 2540500 50810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14297e+03 1.20796e+04 3.12308e+01 5.55447e+01 -9.09422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37348e+04 -1.51576e+04 -1.24525e+05 3.13755e+04 -9.31497e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 1.30000e+02 2.01551e-04 DD step 2540999 load imb.: force 18.2% Step Time Lambda 2541000 50820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06452e+03 1.23563e+04 4.31439e+01 7.14654e+01 -9.13574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45433e+04 -1.51493e+04 -1.25514e+05 3.09801e+04 -9.45343e+04 Temperature Pressure (bar) Constr. rmsd 2.96340e+02 1.50661e+01 1.91193e-04 DD step 2541499 load imb.: force 23.2% Step Time Lambda 2541500 50830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14974e+03 1.24373e+04 2.95875e+01 6.98193e+01 -9.08736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51510e+04 -1.52912e+04 -1.25629e+05 3.12044e+04 -9.44248e+04 Temperature Pressure (bar) Constr. rmsd 2.98485e+02 -3.01822e+01 2.03463e-04 DD step 2541999 load imb.: force 22.2% Step Time Lambda 2542000 50840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96292e+03 1.23389e+04 2.74722e+01 6.22722e+01 -9.11257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44813e+04 -1.52002e+04 -1.25416e+05 3.14826e+04 -9.39331e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 7.81952e+01 1.90091e-04 DD step 2542499 load imb.: force 17.7% Step Time Lambda 2542500 50850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99986e+03 1.23390e+04 3.48305e+01 7.73747e+01 -9.03600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51608e+04 -1.52756e+04 -1.25345e+05 3.13206e+04 -9.40247e+04 Temperature Pressure (bar) Constr. rmsd 2.99597e+02 8.77257e+01 1.99892e-04 DD step 2542999 load imb.: force 17.1% Step Time Lambda 2543000 50860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06409e+03 1.23278e+04 2.20951e+01 7.53526e+01 -9.09989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48781e+04 -1.52901e+04 -1.25678e+05 3.15276e+04 -9.41501e+04 Temperature Pressure (bar) Constr. rmsd 3.01577e+02 -1.82799e+01 2.01530e-04 DD step 2543499 load imb.: force 19.3% Step Time Lambda 2543500 50870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00676e+03 1.22489e+04 2.42447e+01 5.05013e+01 -9.10872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44314e+04 -1.51670e+04 -1.25355e+05 3.16162e+04 -9.37391e+04 Temperature Pressure (bar) Constr. rmsd 3.02424e+02 4.51046e+01 2.00571e-04 DD step 2543999 load imb.: force 18.2% Step Time Lambda 2544000 50880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00746e+03 1.22898e+04 4.17898e+01 5.57305e+01 -9.08987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52294e+04 -1.51877e+04 -1.25921e+05 3.17220e+04 -9.41990e+04 Temperature Pressure (bar) Constr. rmsd 3.03437e+02 2.16297e+01 2.09536e-04 DD step 2544499 load imb.: force 18.6% Step Time Lambda 2544500 50890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02142e+03 1.23412e+04 2.35761e+01 5.93248e+01 -9.10796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43181e+04 -1.51946e+04 -1.25147e+05 3.12563e+04 -9.38904e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 -5.86241e+01 1.93996e-04 DD step 2544999 load imb.: force 19.1% Step Time Lambda 2545000 50900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12173e+03 1.22744e+04 3.91505e+01 7.23006e+01 -9.12593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49658e+04 -1.52238e+04 -1.25941e+05 3.15274e+04 -9.44138e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -3.81496e+01 1.92482e-04 DD step 2545499 load imb.: force 19.4% Step Time Lambda 2545500 50910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10754e+03 1.22160e+04 4.43583e+01 7.57148e+01 -9.08079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42907e+04 -1.51818e+04 -1.24837e+05 3.12855e+04 -9.35513e+04 Temperature Pressure (bar) Constr. rmsd 2.99261e+02 3.80320e-01 1.85874e-04 DD step 2545999 load imb.: force 23.7% Step Time Lambda 2546000 50920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95816e+03 1.20705e+04 2.43615e+01 5.41369e+01 -9.09381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48611e+04 -1.50785e+04 -1.25771e+05 3.12753e+04 -9.44953e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 -2.35700e+00 1.91560e-04 DD step 2546499 load imb.: force 22.4% Step Time Lambda 2546500 50930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99022e+03 1.24025e+04 2.70667e+01 6.53493e+01 -9.11745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47166e+04 -1.51807e+04 -1.25587e+05 3.20404e+04 -9.35462e+04 Temperature Pressure (bar) Constr. rmsd 3.06482e+02 -5.04841e+01 2.05776e-04 DD step 2546999 load imb.: force 22.0% Step Time Lambda 2547000 50940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13184e+03 1.21967e+04 3.11721e+01 6.79582e+01 -9.09424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50038e+04 -1.52604e+04 -1.25779e+05 3.14760e+04 -9.43030e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 5.27860e+01 1.98147e-04 DD step 2547499 load imb.: force 19.5% Step Time Lambda 2547500 50950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17696e+03 1.22300e+04 2.84456e+01 7.50175e+01 -9.12826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48648e+04 -1.53768e+04 -1.26014e+05 3.13524e+04 -9.46614e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 6.63784e+01 1.95831e-04 DD step 2547999 load imb.: force 19.4% Step Time Lambda 2548000 50960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07509e+03 1.22924e+04 4.48494e+01 6.38122e+01 -9.07284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44655e+04 -1.51930e+04 -1.24911e+05 3.12888e+04 -9.36219e+04 Temperature Pressure (bar) Constr. rmsd 2.99293e+02 -8.89874e+00 1.94170e-04 DD step 2548499 load imb.: force 21.8% Step Time Lambda 2548500 50970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07162e+03 1.26031e+04 3.77350e+01 4.64634e+01 -9.07756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51934e+04 -1.53680e+04 -1.25578e+05 3.14894e+04 -9.40886e+04 Temperature Pressure (bar) Constr. rmsd 3.01212e+02 2.50876e+01 1.93065e-04 DD step 2548999 load imb.: force 17.9% Step Time Lambda 2549000 50980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20716e+03 1.23662e+04 4.61036e+01 5.86951e+01 -9.05806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44874e+04 -1.53079e+04 -1.24698e+05 3.14612e+04 -9.32365e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 -1.15900e+02 1.94410e-04 DD step 2549499 load imb.: force 21.7% Step Time Lambda 2549500 50990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12155e+03 1.22599e+04 2.65931e+01 7.50527e+01 -9.09760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42731e+04 -1.51613e+04 -1.24927e+05 3.16017e+04 -9.33256e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 -8.04337e+00 1.95493e-04 DD step 2549999 load imb.: force 24.4% Step Time Lambda 2550000 51000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05991e+03 1.19996e+04 3.46604e+01 6.18773e+01 -9.10181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38321e+04 -1.50487e+04 -1.24743e+05 3.15834e+04 -9.31595e+04 Temperature Pressure (bar) Constr. rmsd 3.02110e+02 1.81685e+01 2.01058e-04 DD step 2550499 load imb.: force 22.1% Step Time Lambda 2550500 51010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99139e+03 1.21353e+04 4.64697e+01 6.16814e+01 -9.11101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48340e+04 -1.51510e+04 -1.25860e+05 3.16344e+04 -9.42260e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 1.29738e+02 1.91528e-04 DD step 2550999 load imb.: force 20.2% Step Time Lambda 2551000 51020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19571e+03 1.22596e+04 2.86038e+01 6.71416e+01 -9.05486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52983e+04 -1.52068e+04 -1.25503e+05 3.13313e+04 -9.41715e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 1.04774e+02 1.99070e-04 DD step 2551499 load imb.: force 20.3% Step Time Lambda 2551500 51030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75974e+03 1.23789e+04 3.04074e+01 7.54698e+01 -9.06100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53066e+04 -1.52821e+04 -1.25954e+05 3.15409e+04 -9.44133e+04 Temperature Pressure (bar) Constr. rmsd 3.01704e+02 1.06599e+02 1.99563e-04 DD step 2551999 load imb.: force 21.2% Step Time Lambda 2552000 51040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84463e+03 1.22062e+04 2.55342e+01 4.93054e+01 -9.15801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45155e+04 -1.51764e+04 -1.26146e+05 3.15046e+04 -9.46418e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 -1.23086e+01 2.01001e-04 DD step 2552499 load imb.: force 20.1% Step Time Lambda 2552500 51050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11776e+03 1.23473e+04 3.52638e+01 3.20890e+01 -9.10135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49058e+04 -1.53171e+04 -1.25704e+05 3.16370e+04 -9.40670e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 -3.39653e+01 1.97906e-04 DD step 2552999 load imb.: force 20.2% Step Time Lambda 2553000 51060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88028e+03 1.24343e+04 1.77539e+01 7.98983e+01 -9.13134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55333e+04 -1.53451e+04 -1.26780e+05 3.11412e+04 -9.56383e+04 Temperature Pressure (bar) Constr. rmsd 2.97881e+02 8.73767e+01 1.90616e-04 DD step 2553499 load imb.: force 20.5% Step Time Lambda 2553500 51070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18513e+03 1.23368e+04 1.88216e+01 5.50368e+01 -9.05048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57407e+04 -1.54067e+04 -1.26057e+05 3.11559e+04 -9.49006e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 7.29771e+01 1.99083e-04 DD step 2553999 load imb.: force 20.8% Step Time Lambda 2554000 51080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99474e+03 1.23918e+04 3.17872e+01 6.67829e+01 -9.14100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49337e+04 -1.52388e+04 -1.26097e+05 3.15073e+04 -9.45901e+04 Temperature Pressure (bar) Constr. rmsd 3.01383e+02 1.76908e+01 1.93667e-04 DD step 2554499 load imb.: force 19.3% Step Time Lambda 2554500 51090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07997e+03 1.23526e+04 2.26138e+01 7.19629e+01 -9.08710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51165e+04 -1.52886e+04 -1.25749e+05 3.11014e+04 -9.46475e+04 Temperature Pressure (bar) Constr. rmsd 2.97500e+02 3.21637e+01 1.89639e-04 DD step 2554999 load imb.: force 18.8% Step Time Lambda 2555000 51100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00451e+03 1.23706e+04 3.47119e+01 5.88966e+01 -9.12243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44996e+04 -1.51908e+04 -1.25446e+05 3.10015e+04 -9.44446e+04 Temperature Pressure (bar) Constr. rmsd 2.96544e+02 -1.22303e+02 1.92709e-04 DD step 2555499 load imb.: force 18.3% Step Time Lambda 2555500 51110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95834e+03 1.23715e+04 3.35658e+01 5.60217e+01 -9.09305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48023e+04 -1.53172e+04 -1.25631e+05 3.11256e+04 -9.45050e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 -3.69461e+00 1.90023e-04 DD step 2555999 load imb.: force 22.2% Step Time Lambda 2556000 51120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18755e+03 1.21232e+04 3.21477e+01 5.53461e+01 -9.12297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49050e+04 -1.52183e+04 -1.25955e+05 3.09307e+04 -9.50240e+04 Temperature Pressure (bar) Constr. rmsd 2.95867e+02 5.46386e+01 1.96691e-04 DD step 2556499 load imb.: force 20.3% Step Time Lambda 2556500 51130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13583e+03 1.22033e+04 3.74553e+01 4.55255e+01 -9.08461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46697e+04 -1.52387e+04 -1.25332e+05 3.11554e+04 -9.41770e+04 Temperature Pressure (bar) Constr. rmsd 2.98016e+02 5.35135e+01 2.00270e-04 DD step 2556999 load imb.: force 20.1% Step Time Lambda 2557000 51140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90200e+03 1.23840e+04 1.90763e+01 7.19755e+01 -9.13636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44949e+04 -1.53202e+04 -1.25802e+05 3.14890e+04 -9.43127e+04 Temperature Pressure (bar) Constr. rmsd 3.01207e+02 -2.60448e+01 1.98179e-04 DD step 2557499 load imb.: force 20.5% Step Time Lambda 2557500 51150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23071e+03 1.25028e+04 3.63128e+01 6.81008e+01 -9.11122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53901e+04 -1.53378e+04 -1.26002e+05 3.12589e+04 -9.47433e+04 Temperature Pressure (bar) Constr. rmsd 2.99006e+02 1.21962e+00 1.89982e-04 DD step 2557999 load imb.: force 21.4% Step Time Lambda 2558000 51160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98143e+03 1.23878e+04 3.63020e+01 7.75655e+01 -9.08639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47563e+04 -1.52437e+04 -1.25381e+05 3.16893e+04 -9.36915e+04 Temperature Pressure (bar) Constr. rmsd 3.03124e+02 -2.33230e+01 1.93964e-04 DD step 2558499 load imb.: force 18.4% Step Time Lambda 2558500 51170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03022e+03 1.23409e+04 2.78595e+01 4.55611e+01 -9.06854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47730e+04 -1.52625e+04 -1.25276e+05 3.11802e+04 -9.40961e+04 Temperature Pressure (bar) Constr. rmsd 2.98254e+02 3.00436e+01 2.07118e-04 DD step 2558999 load imb.: force 18.4% Step Time Lambda 2559000 51180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05565e+03 1.22595e+04 3.14037e+01 6.45805e+01 -9.09974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48686e+04 -1.52445e+04 -1.25699e+05 3.17984e+04 -9.39009e+04 Temperature Pressure (bar) Constr. rmsd 3.04168e+02 -3.24549e+01 2.03581e-04 DD step 2559499 load imb.: force 19.5% Step Time Lambda 2559500 51190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07595e+03 1.22057e+04 3.60865e+01 6.96312e+01 -9.11701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51947e+04 -1.52074e+04 -1.26185e+05 3.07209e+04 -9.54639e+04 Temperature Pressure (bar) Constr. rmsd 2.93861e+02 4.26140e+01 1.88987e-04 DD step 2559999 load imb.: force 20.0% Step Time Lambda 2560000 51200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09245e+03 1.22234e+04 1.72534e+01 7.96719e+01 -9.13151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47355e+04 -1.52818e+04 -1.25920e+05 3.15086e+04 -9.44111e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 5.34959e+00 1.98168e-04 DD step 2560499 load imb.: force 20.8% Step Time Lambda 2560500 51210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19649e+03 1.21817e+04 1.79933e+01 4.86466e+01 -9.10552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44022e+04 -1.52587e+04 -1.25271e+05 3.13672e+04 -9.39041e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 -1.72133e+01 1.94416e-04 DD step 2560999 load imb.: force 24.2% Step Time Lambda 2561000 51220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99150e+03 1.20792e+04 2.82284e+01 8.19625e+01 -9.10666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50576e+04 -1.53025e+04 -1.26246e+05 3.13949e+04 -9.48509e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 2.27069e+01 2.01302e-04 DD step 2561499 load imb.: force 19.4% Step Time Lambda 2561500 51230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96112e+03 1.22515e+04 3.67205e+01 6.28522e+01 -9.09794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48529e+04 -1.52252e+04 -1.25745e+05 3.16516e+04 -9.40939e+04 Temperature Pressure (bar) Constr. rmsd 3.02763e+02 -6.57609e+00 2.02928e-04 DD step 2561999 load imb.: force 22.0% Step Time Lambda 2562000 51240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14003e+03 1.22067e+04 2.02433e+01 6.12742e+01 -9.04749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48455e+04 -1.52333e+04 -1.25125e+05 3.14729e+04 -9.36525e+04 Temperature Pressure (bar) Constr. rmsd 3.01054e+02 4.46742e+01 1.86128e-04 DD step 2562499 load imb.: force 18.4% Step Time Lambda 2562500 51250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02005e+03 1.21170e+04 1.88659e+01 5.63489e+01 -9.17029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49144e+04 -1.51785e+04 -1.26584e+05 3.13581e+04 -9.52254e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 -3.27999e+01 1.99133e-04 DD step 2562999 load imb.: force 17.9% Step Time Lambda 2563000 51260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24565e+03 1.20807e+04 2.16401e+01 5.71687e+01 -9.14316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44775e+04 -1.53787e+04 -1.25883e+05 3.14843e+04 -9.43982e+04 Temperature Pressure (bar) Constr. rmsd 3.01163e+02 2.89614e+01 1.83364e-04 DD step 2563499 load imb.: force 17.4% Step Time Lambda 2563500 51270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24130e+03 1.20850e+04 2.48612e+01 5.38324e+01 -9.13426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40613e+04 -1.51817e+04 -1.25181e+05 3.13429e+04 -9.38377e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -8.84983e+01 1.93291e-04 DD step 2563999 load imb.: force 19.4% Step Time Lambda 2564000 51280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28102e+03 1.22581e+04 4.14652e+01 7.19370e+01 -9.06558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50766e+04 -1.54723e+04 -1.25552e+05 3.16481e+04 -9.39040e+04 Temperature Pressure (bar) Constr. rmsd 3.02730e+02 8.02505e+01 2.03525e-04 DD step 2564499 load imb.: force 20.7% Step Time Lambda 2564500 51290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11258e+03 1.24003e+04 3.73692e+01 7.01512e+01 -9.11773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37457e+04 -1.52116e+04 -1.24514e+05 3.08000e+04 -9.37142e+04 Temperature Pressure (bar) Constr. rmsd 2.94617e+02 -5.66957e+01 1.96110e-04 DD step 2564999 load imb.: force 19.4% Step Time Lambda 2565000 51300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99740e+03 1.20700e+04 4.59497e+01 9.46357e+01 -9.14569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38989e+04 -1.51819e+04 -1.25330e+05 3.13545e+04 -9.39752e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 -1.89068e+00 2.09145e-04 DD step 2565499 load imb.: force 21.7% Step Time Lambda 2565500 51310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03035e+03 1.23326e+04 2.81850e+01 5.75188e+01 -9.08693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46168e+04 -1.52319e+04 -1.25269e+05 3.16782e+04 -9.35910e+04 Temperature Pressure (bar) Constr. rmsd 3.03018e+02 3.96774e+01 2.04331e-04 DD step 2565999 load imb.: force 19.4% Step Time Lambda 2566000 51320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91154e+03 1.23614e+04 3.42281e+01 5.95408e+01 -9.03054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46986e+04 -1.51997e+04 -1.24837e+05 3.12605e+04 -9.35763e+04 Temperature Pressure (bar) Constr. rmsd 2.99022e+02 -3.37750e+01 1.95382e-04 DD step 2566499 load imb.: force 18.9% Step Time Lambda 2566500 51330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11408e+03 1.23642e+04 2.54416e+01 6.62629e+01 -9.07995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54529e+04 -1.52935e+04 -1.25976e+05 3.12151e+04 -9.47608e+04 Temperature Pressure (bar) Constr. rmsd 2.98588e+02 -1.33450e+02 1.89455e-04 DD step 2566999 load imb.: force 19.9% Step Time Lambda 2567000 51340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93705e+03 1.21005e+04 2.37225e+01 6.16176e+01 -9.07325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48442e+04 -1.51640e+04 -1.25618e+05 3.15710e+04 -9.40468e+04 Temperature Pressure (bar) Constr. rmsd 3.01992e+02 1.21648e+02 1.94306e-04 DD step 2567499 load imb.: force 19.5% Step Time Lambda 2567500 51350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97794e+03 1.21723e+04 3.22551e+01 5.20923e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46054e+04 -1.51132e+04 -1.25675e+05 3.12191e+04 -9.44554e+04 Temperature Pressure (bar) Constr. rmsd 2.98626e+02 1.77277e+01 1.86290e-04 DD step 2567999 load imb.: force 19.0% Step Time Lambda 2568000 51360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93562e+03 1.21913e+04 2.72601e+01 7.97744e+01 -9.09808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48564e+04 -1.51849e+04 -1.25788e+05 3.09510e+04 -9.48372e+04 Temperature Pressure (bar) Constr. rmsd 2.96061e+02 1.36114e+01 1.95457e-04 DD step 2568499 load imb.: force 17.1% Step Time Lambda 2568500 51370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20435e+03 1.21192e+04 4.03014e+01 6.20895e+01 -9.07296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47427e+04 -1.53271e+04 -1.25373e+05 3.13852e+04 -9.39882e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 4.08731e+01 1.97710e-04 DD step 2568999 load imb.: force 25.0% Step Time Lambda 2569000 51380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96501e+03 1.23817e+04 1.65769e+01 6.43803e+01 -9.14729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48553e+04 -1.52916e+04 -1.26192e+05 3.11473e+04 -9.50448e+04 Temperature Pressure (bar) Constr. rmsd 2.97939e+02 -6.25177e+01 1.87016e-04 DD step 2569499 load imb.: force 21.9% Step Time Lambda 2569500 51390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09051e+03 1.23629e+04 2.31646e+01 5.49284e+01 -9.11222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49383e+04 -1.53128e+04 -1.25842e+05 3.13654e+04 -9.44763e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 -1.42862e+01 1.97413e-04 DD step 2569999 load imb.: force 19.0% Step Time Lambda 2570000 51400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96917e+03 1.23070e+04 3.44774e+01 7.09376e+01 -9.07906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40637e+04 -1.52090e+04 -1.24682e+05 3.16135e+04 -9.30682e+04 Temperature Pressure (bar) Constr. rmsd 3.02399e+02 -5.61120e+01 2.09742e-04 DD step 2570499 load imb.: force 21.2% Step Time Lambda 2570500 51410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05291e+03 1.22380e+04 1.80638e+01 5.56354e+01 -9.09887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40613e+04 -1.51257e+04 -1.24811e+05 3.12015e+04 -9.36096e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 -3.69094e+01 1.80312e-04 DD step 2570999 load imb.: force 18.7% Step Time Lambda 2571000 51420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20817e+03 1.23290e+04 1.57200e+01 6.57665e+01 -9.12352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49722e+04 -1.53090e+04 -1.25898e+05 3.15496e+04 -9.43483e+04 Temperature Pressure (bar) Constr. rmsd 3.01787e+02 -9.56985e+00 2.05964e-04 DD step 2571499 load imb.: force 18.3% Step Time Lambda 2571500 51430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02036e+03 1.22077e+04 3.81752e+01 7.41198e+01 -9.11718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45972e+04 -1.53038e+04 -1.25732e+05 3.10404e+04 -9.46920e+04 Temperature Pressure (bar) Constr. rmsd 2.96917e+02 -1.11834e+02 1.88035e-04 DD step 2571999 load imb.: force 18.1% Step Time Lambda 2572000 51440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85971e+03 1.21215e+04 2.75319e+01 5.86664e+01 -9.04595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45550e+04 -1.51813e+04 -1.25128e+05 3.11485e+04 -9.39798e+04 Temperature Pressure (bar) Constr. rmsd 2.97951e+02 -7.03912e+01 1.96142e-04 DD step 2572499 load imb.: force 20.6% Step Time Lambda 2572500 51450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21309e+03 1.23051e+04 2.45285e+01 4.76929e+01 -9.09653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49984e+04 -1.52891e+04 -1.25662e+05 3.10206e+04 -9.46418e+04 Temperature Pressure (bar) Constr. rmsd 2.96727e+02 -2.52203e+01 1.96501e-04 DD step 2572999 load imb.: force 18.9% Step Time Lambda 2573000 51460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07434e+03 1.24248e+04 3.78629e+01 4.98098e+01 -9.08656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53586e+04 -1.54065e+04 -1.26044e+05 3.11598e+04 -9.48842e+04 Temperature Pressure (bar) Constr. rmsd 2.98059e+02 -5.32723e+01 1.95646e-04 DD step 2573499 load imb.: force 24.0% Step Time Lambda 2573500 51470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96016e+03 1.22182e+04 3.16551e+01 6.82063e+01 -9.08985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41755e+04 -1.51922e+04 -1.24988e+05 3.13280e+04 -9.36600e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 -1.10855e+01 1.91316e-04 DD step 2573999 load imb.: force 21.5% Step Time Lambda 2574000 51480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03258e+03 1.22339e+04 2.37225e+01 9.28729e+01 -9.12508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45836e+04 -1.53147e+04 -1.25766e+05 3.12878e+04 -9.44783e+04 Temperature Pressure (bar) Constr. rmsd 2.99283e+02 6.41101e+01 2.13043e-04 DD step 2574499 load imb.: force 20.7% Step Time Lambda 2574500 51490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10588e+03 1.23804e+04 4.26795e+01 4.43748e+01 -9.07182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49531e+04 -1.53093e+04 -1.25407e+05 3.12257e+04 -9.41815e+04 Temperature Pressure (bar) Constr. rmsd 2.98689e+02 6.46098e+01 1.94655e-04 DD step 2574999 load imb.: force 17.6% Step Time Lambda 2575000 51500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11245e+03 1.20946e+04 2.64710e+01 7.14675e+01 -9.06033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46850e+04 -1.52770e+04 -1.25260e+05 3.10697e+04 -9.41906e+04 Temperature Pressure (bar) Constr. rmsd 2.97197e+02 -2.44183e+01 1.88848e-04 DD step 2575499 load imb.: force 17.2% Step Time Lambda 2575500 51510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91890e+03 1.23469e+04 2.48753e+01 4.92148e+01 -9.08869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46754e+04 -1.52981e+04 -1.25521e+05 3.15626e+04 -9.39579e+04 Temperature Pressure (bar) Constr. rmsd 3.01912e+02 -2.74795e+01 2.01646e-04 DD step 2575999 load imb.: force 18.2% Step Time Lambda 2576000 51520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11207e+03 1.24134e+04 3.09695e+01 5.86896e+01 -9.14492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47692e+04 -1.52659e+04 -1.25869e+05 3.14267e+04 -9.44426e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 1.67834e+01 1.87657e-04 DD step 2576499 load imb.: force 18.3% Step Time Lambda 2576500 51530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27031e+03 1.24010e+04 1.89712e+01 6.88666e+01 -9.13193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46450e+04 -1.53223e+04 -1.25527e+05 3.13802e+04 -9.41472e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 -5.97772e+00 1.93316e-04 DD step 2576999 load imb.: force 21.4% Step Time Lambda 2577000 51540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22061e+03 1.22867e+04 2.77320e+01 7.08997e+01 -9.05511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48935e+04 -1.53500e+04 -1.25189e+05 3.11729e+04 -9.40158e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 2.69480e+01 1.94493e-04 DD step 2577499 load imb.: force 20.7% Step Time Lambda 2577500 51550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23864e+03 1.23061e+04 2.28054e+01 7.31672e+01 -9.10442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48769e+04 -1.53490e+04 -1.25629e+05 3.16343e+04 -9.39950e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 5.36215e+01 2.04668e-04 DD step 2577999 load imb.: force 17.8% Step Time Lambda 2578000 51560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14192e+03 1.20393e+04 1.62337e+01 6.74765e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50004e+04 -1.53645e+04 -1.26075e+05 3.12348e+04 -9.48400e+04 Temperature Pressure (bar) Constr. rmsd 2.98777e+02 -2.71088e+01 1.99977e-04 DD step 2578499 load imb.: force 21.3% Step Time Lambda 2578500 51570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17547e+03 1.23289e+04 2.01802e+01 6.13752e+01 -9.12034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48934e+04 -1.53487e+04 -1.25860e+05 3.10946e+04 -9.47650e+04 Temperature Pressure (bar) Constr. rmsd 2.97435e+02 2.09218e+01 1.88017e-04 DD step 2578999 load imb.: force 20.8% Step Time Lambda 2579000 51580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83513e+03 1.23015e+04 4.23912e+01 8.21901e+01 -9.09634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51938e+04 -1.52864e+04 -1.26182e+05 3.08814e+04 -9.53009e+04 Temperature Pressure (bar) Constr. rmsd 2.95396e+02 -2.77916e+01 1.93052e-04 DD step 2579499 load imb.: force 23.4% Step Time Lambda 2579500 51590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02274e+03 1.21824e+04 2.02208e+01 4.44107e+01 -9.10260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47866e+04 -1.51667e+04 -1.25710e+05 3.12576e+04 -9.44520e+04 Temperature Pressure (bar) Constr. rmsd 2.98994e+02 8.89105e+01 1.97237e-04 DD step 2579999 load imb.: force 22.6% Step Time Lambda 2580000 51600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08050e+03 1.23776e+04 1.63946e+01 8.18024e+01 -9.12119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43840e+04 -1.52510e+04 -1.25291e+05 3.11608e+04 -9.41298e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 1.52279e+01 2.08235e-04 DD step 2580499 load imb.: force 20.3% Step Time Lambda 2580500 51610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14919e+03 1.22031e+04 2.26090e+01 6.08167e+01 -9.11582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45762e+04 -1.51936e+04 -1.25492e+05 3.12015e+04 -9.42907e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 -5.01361e+01 1.99516e-04 DD step 2580999 load imb.: force 22.6% Step Time Lambda 2581000 51620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12412e+03 1.21843e+04 2.64104e+01 7.27972e+01 -9.10741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50181e+04 -1.52758e+04 -1.25960e+05 3.12048e+04 -9.47556e+04 Temperature Pressure (bar) Constr. rmsd 2.98489e+02 -3.42832e+01 1.96478e-04 DD step 2581499 load imb.: force 21.5% Step Time Lambda 2581500 51630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21084e+03 1.22266e+04 3.16730e+01 4.76643e+01 -9.11007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47336e+04 -1.53842e+04 -1.25702e+05 3.12259e+04 -9.44758e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 -3.44906e+01 1.99646e-04 DD step 2581999 load imb.: force 18.2% Step Time Lambda 2582000 51640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14000e+03 1.22406e+04 1.61202e+01 5.97740e+01 -9.12151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47109e+04 -1.54290e+04 -1.25899e+05 3.10561e+04 -9.48425e+04 Temperature Pressure (bar) Constr. rmsd 2.97066e+02 6.19109e+00 1.90211e-04 DD step 2582499 load imb.: force 19.3% Step Time Lambda 2582500 51650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13423e+03 1.23062e+04 4.91707e+01 4.29389e+01 -9.12705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45333e+04 -1.53961e+04 -1.25667e+05 3.14141e+04 -9.42532e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 -1.08320e+02 2.07718e-04 DD step 2582999 load imb.: force 19.7% Step Time Lambda 2583000 51660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14182e+03 1.22446e+04 3.98299e+01 6.40586e+01 -9.04463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54601e+04 -1.54004e+04 -1.25816e+05 3.12600e+04 -9.45565e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 3.71525e+00 2.03933e-04 DD step 2583499 load imb.: force 19.7% Step Time Lambda 2583500 51670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13787e+03 1.23796e+04 3.24031e+01 4.26316e+01 -9.13358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48576e+04 -1.52920e+04 -1.25893e+05 3.12334e+04 -9.46595e+04 Temperature Pressure (bar) Constr. rmsd 2.98763e+02 -5.52054e+01 1.92479e-04 DD step 2583999 load imb.: force 21.0% Step Time Lambda 2584000 51680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11319e+03 1.23358e+04 3.02226e+01 7.91954e+01 -9.11059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45484e+04 -1.52165e+04 -1.25312e+05 3.15665e+04 -9.37460e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -6.15239e+00 2.07944e-04 DD step 2584499 load imb.: force 19.5% Step Time Lambda 2584500 51690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22264e+03 1.22318e+04 3.99710e+01 6.69548e+01 -9.14704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44836e+04 -1.52401e+04 -1.25633e+05 3.18768e+04 -9.37560e+04 Temperature Pressure (bar) Constr. rmsd 3.04917e+02 -2.26391e+01 1.96770e-04 DD step 2584999 load imb.: force 22.2% Step Time Lambda 2585000 51700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07943e+03 1.21334e+04 2.75515e+01 7.66999e+01 -9.11067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46082e+04 -1.52115e+04 -1.25609e+05 3.13959e+04 -9.42134e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 -4.96168e+00 1.99249e-04 DD step 2585499 load imb.: force 18.5% Step Time Lambda 2585500 51710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08583e+03 1.24988e+04 4.02002e+01 4.89277e+01 -9.08558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52921e+04 -1.54005e+04 -1.25875e+05 3.15054e+04 -9.43693e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 7.43722e+01 2.00942e-04 DD step 2585999 load imb.: force 22.0% Step Time Lambda 2586000 51720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84814e+03 1.23152e+04 4.44065e+01 7.28175e+01 -9.07689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47892e+04 -1.53691e+04 -1.25647e+05 3.17693e+04 -9.38773e+04 Temperature Pressure (bar) Constr. rmsd 3.03889e+02 -1.84847e+01 1.97522e-04 DD step 2586499 load imb.: force 18.7% Step Time Lambda 2586500 51730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19940e+03 1.23476e+04 3.47027e+01 7.62417e+01 -9.11212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50452e+04 -1.53347e+04 -1.25843e+05 3.14242e+04 -9.44189e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 -1.87073e+01 1.92372e-04 DD step 2586999 load imb.: force 19.3% Step Time Lambda 2587000 51740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23240e+03 1.23628e+04 2.57969e+01 5.40578e+01 -9.11913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49915e+04 -1.53504e+04 -1.25858e+05 3.12510e+04 -9.46071e+04 Temperature Pressure (bar) Constr. rmsd 2.98931e+02 9.53229e+01 1.91093e-04 DD step 2587499 load imb.: force 21.0% Step Time Lambda 2587500 51750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19788e+03 1.23451e+04 3.18597e+01 6.30224e+01 -9.13052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49497e+04 -1.53997e+04 -1.26017e+05 3.16509e+04 -9.43657e+04 Temperature Pressure (bar) Constr. rmsd 3.02756e+02 -4.59994e+01 1.97834e-04 DD step 2587999 load imb.: force 19.4% Step Time Lambda 2588000 51760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04887e+03 1.23283e+04 3.34164e+01 6.79526e+01 -9.09888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49136e+04 -1.53562e+04 -1.25780e+05 3.10175e+04 -9.47625e+04 Temperature Pressure (bar) Constr. rmsd 2.96698e+02 -6.02114e+01 1.82930e-04 DD step 2588499 load imb.: force 18.1% Step Time Lambda 2588500 51770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09235e+03 1.23928e+04 3.44425e+01 5.41955e+01 -9.12430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55233e+04 -1.54131e+04 -1.26606e+05 3.12929e+04 -9.53127e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 7.01923e+01 1.89350e-04 DD step 2588999 load imb.: force 19.5% Step Time Lambda 2589000 51780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95532e+03 1.22813e+04 2.69876e+01 7.18128e+01 -9.10161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46182e+04 -1.51670e+04 -1.25466e+05 3.14208e+04 -9.40451e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 8.88469e+00 1.94356e-04 DD step 2589499 load imb.: force 22.0% Step Time Lambda 2589500 51790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07397e+03 1.24399e+04 1.55285e+01 6.77540e+01 -9.09436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51619e+04 -1.52377e+04 -1.25746e+05 3.12951e+04 -9.44509e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 -7.02486e+01 1.97878e-04 DD step 2589999 load imb.: force 19.9% Step Time Lambda 2590000 51800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07628e+03 1.21028e+04 2.94508e+01 5.85785e+01 -9.10840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43936e+04 -1.50829e+04 -1.25293e+05 3.15715e+04 -9.37220e+04 Temperature Pressure (bar) Constr. rmsd 3.01996e+02 -1.05398e+02 1.97933e-04 DD step 2590499 load imb.: force 19.4% Step Time Lambda 2590500 51810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00810e+03 1.23470e+04 2.65371e+01 4.87246e+01 -9.17459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43452e+04 -1.50842e+04 -1.25745e+05 3.14497e+04 -9.42952e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 9.76619e+00 2.00054e-04 DD step 2590999 load imb.: force 22.9% Step Time Lambda 2591000 51820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01994e+03 1.21059e+04 2.44147e+01 5.49136e+01 -9.08922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49647e+04 -1.50290e+04 -1.25681e+05 3.15767e+04 -9.41040e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 -6.49083e+01 2.02235e-04 DD step 2591499 load imb.: force 20.5% Step Time Lambda 2591500 51830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01787e+03 1.21678e+04 2.38062e+01 4.41981e+01 -9.05198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41634e+04 -1.50959e+04 -1.24525e+05 3.15377e+04 -9.29878e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 1.18574e+02 1.94110e-04 DD step 2591999 load imb.: force 17.4% Step Time Lambda 2592000 51840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00636e+03 1.21100e+04 3.63231e+01 8.36155e+01 -9.12884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37863e+04 -1.51972e+04 -1.25036e+05 3.14559e+04 -9.35798e+04 Temperature Pressure (bar) Constr. rmsd 3.00891e+02 -4.58621e+01 1.92427e-04 DD step 2592499 load imb.: force 21.1% Step Time Lambda 2592500 51850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96477e+03 1.20769e+04 3.56800e+01 5.24973e+01 -9.11695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39503e+04 -1.50112e+04 -1.25001e+05 3.22295e+04 -9.27717e+04 Temperature Pressure (bar) Constr. rmsd 3.08291e+02 5.31636e+01 2.04966e-04 DD step 2592999 load imb.: force 18.4% Step Time Lambda 2593000 51860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10309e+03 1.21619e+04 2.69315e+01 6.29130e+01 -9.14599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46113e+04 -1.53175e+04 -1.26034e+05 3.16067e+04 -9.44271e+04 Temperature Pressure (bar) Constr. rmsd 3.02333e+02 -8.40792e+01 1.97795e-04 DD step 2593499 load imb.: force 19.8% Step Time Lambda 2593500 51870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94227e+03 1.22943e+04 2.76967e+01 7.70404e+01 -9.11266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54067e+04 -1.52711e+04 -1.26463e+05 3.15330e+04 -9.49302e+04 Temperature Pressure (bar) Constr. rmsd 3.01628e+02 -1.28876e+01 1.92219e-04 DD step 2593999 load imb.: force 18.2% Step Time Lambda 2594000 51880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87020e+03 1.24809e+04 4.63291e+01 6.03521e+01 -9.11571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47242e+04 -1.53073e+04 -1.25731e+05 3.12846e+04 -9.44462e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 -4.85873e+01 1.84701e-04 DD step 2594499 load imb.: force 16.6% Step Time Lambda 2594500 51890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94441e+03 1.22512e+04 2.56755e+01 5.46768e+01 -9.14149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39940e+04 -1.50800e+04 -1.25213e+05 3.11863e+04 -9.40267e+04 Temperature Pressure (bar) Constr. rmsd 2.98312e+02 -5.80950e+01 2.00822e-04 DD step 2594999 load imb.: force 18.9% Step Time Lambda 2595000 51900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11167e+03 1.24207e+04 2.90996e+01 6.28625e+01 -9.07466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52866e+04 -1.52571e+04 -1.25666e+05 3.16077e+04 -9.40583e+04 Temperature Pressure (bar) Constr. rmsd 3.02343e+02 1.02931e+02 1.94442e-04 DD step 2595499 load imb.: force 21.6% Step Time Lambda 2595500 51910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97928e+03 1.23704e+04 2.72647e+01 5.65456e+01 -9.08699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50542e+04 -1.52684e+04 -1.25759e+05 3.13079e+04 -9.44511e+04 Temperature Pressure (bar) Constr. rmsd 2.99476e+02 3.98161e+01 1.96211e-04 DD step 2595999 load imb.: force 19.4% Step Time Lambda 2596000 51920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08333e+03 1.22453e+04 4.12254e+01 4.56720e+01 -9.08943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47931e+04 -1.52416e+04 -1.25514e+05 3.10794e+04 -9.44342e+04 Temperature Pressure (bar) Constr. rmsd 2.97290e+02 -1.61963e+01 1.91222e-04 DD step 2596499 load imb.: force 16.5% Step Time Lambda 2596500 51930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13754e+03 1.23646e+04 3.99057e+01 5.37103e+01 -9.10178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49304e+04 -1.53184e+04 -1.25671e+05 3.14829e+04 -9.41879e+04 Temperature Pressure (bar) Constr. rmsd 3.01150e+02 -2.98357e+01 2.04759e-04 DD step 2596999 load imb.: force 19.9% Step Time Lambda 2597000 51940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42813e+03 1.21459e+04 3.10600e+01 4.91058e+01 -9.11728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50063e+04 -1.53949e+04 -1.25920e+05 3.09492e+04 -9.49706e+04 Temperature Pressure (bar) Constr. rmsd 2.96044e+02 8.42767e+01 1.93286e-04 DD step 2597499 load imb.: force 20.2% Step Time Lambda 2597500 51950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10598e+03 1.21580e+04 6.14382e+01 7.52640e+01 -9.06875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46516e+04 -1.52358e+04 -1.25174e+05 3.19373e+04 -9.32369e+04 Temperature Pressure (bar) Constr. rmsd 3.05496e+02 1.59076e+02 2.05407e-04 DD step 2597999 load imb.: force 20.6% Step Time Lambda 2598000 51960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01137e+03 1.25539e+04 2.61249e+01 5.85675e+01 -9.03621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58141e+04 -1.54221e+04 -1.25948e+05 3.12529e+04 -9.46954e+04 Temperature Pressure (bar) Constr. rmsd 2.98949e+02 3.08404e+01 1.90557e-04 DD step 2598499 load imb.: force 20.1% Step Time Lambda 2598500 51970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23568e+03 1.21414e+04 2.27822e+01 6.18531e+01 -9.12300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45337e+04 -1.51402e+04 -1.25442e+05 3.09711e+04 -9.44710e+04 Temperature Pressure (bar) Constr. rmsd 2.96254e+02 -5.68761e+01 1.93998e-04 DD step 2598999 load imb.: force 21.0% Step Time Lambda 2599000 51980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10146e+03 1.22258e+04 2.91751e+01 7.82153e+01 -9.10979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48846e+04 -1.53317e+04 -1.25879e+05 3.10980e+04 -9.47814e+04 Temperature Pressure (bar) Constr. rmsd 2.97468e+02 8.26781e+01 1.96670e-04 DD step 2599499 load imb.: force 18.2% Step Time Lambda 2599500 51990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26558e+03 1.20038e+04 3.72703e+01 6.67657e+01 -9.05529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46086e+04 -1.52644e+04 -1.25052e+05 3.17912e+04 -9.32613e+04 Temperature Pressure (bar) Constr. rmsd 3.04098e+02 8.57854e+01 1.97518e-04 DD step 2599999 load imb.: force 18.4% Step Time Lambda 2600000 52000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11147e+03 1.21471e+04 3.05154e+01 5.03575e+01 -9.15458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46168e+04 -1.52318e+04 -1.26055e+05 3.15614e+04 -9.44935e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 -1.65114e+01 1.97631e-04 DD step 2600499 load imb.: force 19.4% Step Time Lambda 2600500 52010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26841e+03 1.21553e+04 2.62727e+01 7.07216e+01 -9.12168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45559e+04 -1.53835e+04 -1.25636e+05 3.14016e+04 -9.42340e+04 Temperature Pressure (bar) Constr. rmsd 3.00371e+02 -6.60509e+01 1.98453e-04 DD step 2600999 load imb.: force 21.8% Step Time Lambda 2601000 52020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98205e+03 1.24111e+04 2.16335e+01 5.36487e+01 -9.12353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49048e+04 -1.53157e+04 -1.25987e+05 3.11414e+04 -9.48460e+04 Temperature Pressure (bar) Constr. rmsd 2.97882e+02 -3.68635e+01 1.93628e-04 DD step 2601499 load imb.: force 20.0% Step Time Lambda 2601500 52030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22282e+03 1.22011e+04 3.32665e+01 7.97757e+01 -9.16737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45788e+04 -1.50856e+04 -1.25801e+05 3.15406e+04 -9.42605e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 -9.31394e+01 1.99234e-04 DD step 2601999 load imb.: force 19.5% Step Time Lambda 2602000 52040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90569e+03 1.23044e+04 3.10480e+01 7.28681e+01 -9.07813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50714e+04 -1.53205e+04 -1.25859e+05 3.11702e+04 -9.46889e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 4.50275e+01 1.91241e-04 DD step 2602499 load imb.: force 19.8% Step Time Lambda 2602500 52050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09967e+03 1.22205e+04 1.94589e+01 4.88480e+01 -9.11641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47416e+04 -1.52047e+04 -1.25722e+05 3.10749e+04 -9.46470e+04 Temperature Pressure (bar) Constr. rmsd 2.97246e+02 -4.06990e+00 1.83908e-04 DD step 2602999 load imb.: force 19.0% Step Time Lambda 2603000 52060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10738e+03 1.23259e+04 3.06790e+01 7.16627e+01 -9.08809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52021e+04 -1.53459e+04 -1.25893e+05 3.15711e+04 -9.43223e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 -1.61165e+01 1.90510e-04 DD step 2603499 load imb.: force 19.2% Step Time Lambda 2603500 52070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28092e+03 1.21484e+04 1.89678e+01 6.54125e+01 -9.12103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46382e+04 -1.53585e+04 -1.25693e+05 3.15316e+04 -9.41616e+04 Temperature Pressure (bar) Constr. rmsd 3.01615e+02 2.84993e+01 2.02034e-04 DD step 2603999 load imb.: force 21.3% Step Time Lambda 2604000 52080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05135e+03 1.22596e+04 2.19156e+01 4.74703e+01 -9.08751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46689e+04 -1.52231e+04 -1.25387e+05 3.10574e+04 -9.43294e+04 Temperature Pressure (bar) Constr. rmsd 2.97079e+02 -7.15900e+01 1.95171e-04 DD step 2604499 load imb.: force 16.9% Step Time Lambda 2604500 52090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97778e+03 1.22159e+04 2.16606e+01 7.29635e+01 -9.08731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51371e+04 -1.51897e+04 -1.25912e+05 3.11250e+04 -9.47865e+04 Temperature Pressure (bar) Constr. rmsd 2.97726e+02 3.77891e+01 1.92595e-04 DD step 2604999 load imb.: force 18.7% Step Time Lambda 2605000 52100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90853e+03 1.22672e+04 2.82208e+01 6.65253e+01 -9.01859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49931e+04 -1.52214e+04 -1.25130e+05 3.15619e+04 -9.35680e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 -6.73983e+01 1.92938e-04 DD step 2605499 load imb.: force 21.7% Step Time Lambda 2605500 52110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21559e+03 1.21905e+04 1.69445e+01 5.84127e+01 -9.10646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50289e+04 -1.53114e+04 -1.25923e+05 3.14628e+04 -9.44606e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 3.09330e+01 2.00857e-04 DD step 2605999 load imb.: force 21.4% Step Time Lambda 2606000 52120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15779e+03 1.23863e+04 2.93851e+01 4.82990e+01 -9.10765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54342e+04 -1.54278e+04 -1.26317e+05 3.13056e+04 -9.50111e+04 Temperature Pressure (bar) Constr. rmsd 2.99453e+02 7.49480e+01 1.89263e-04 DD step 2606499 load imb.: force 22.1% Step Time Lambda 2606500 52130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05610e+03 1.21445e+04 3.13083e+01 5.90633e+01 -9.15301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46535e+04 -1.51833e+04 -1.26076e+05 3.17566e+04 -9.43193e+04 Temperature Pressure (bar) Constr. rmsd 3.03767e+02 -1.11239e+01 2.04987e-04 DD step 2606999 load imb.: force 21.9% Step Time Lambda 2607000 52140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10666e+03 1.22233e+04 3.05026e+01 6.01919e+01 -9.12027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48656e+04 -1.53516e+04 -1.25999e+05 3.17677e+04 -9.42315e+04 Temperature Pressure (bar) Constr. rmsd 3.03874e+02 -2.29471e+01 1.96763e-04 DD step 2607499 load imb.: force 18.1% Step Time Lambda 2607500 52150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19456e+03 1.21085e+04 2.74359e+01 7.54368e+01 -9.06765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47499e+04 -1.52362e+04 -1.25257e+05 3.11372e+04 -9.41195e+04 Temperature Pressure (bar) Constr. rmsd 2.97842e+02 1.74085e+01 1.91796e-04 DD step 2607999 load imb.: force 19.5% Step Time Lambda 2608000 52160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12342e+03 1.20116e+04 3.05915e+01 7.71515e+01 -9.10965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44218e+04 -1.51201e+04 -1.25396e+05 3.16984e+04 -9.36973e+04 Temperature Pressure (bar) Constr. rmsd 3.03210e+02 -3.82570e+01 1.96665e-04 DD step 2608499 load imb.: force 16.4% Step Time Lambda 2608500 52170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99644e+03 1.22955e+04 1.90482e+01 7.29860e+01 -9.14022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43803e+04 -1.52977e+04 -1.25696e+05 3.13812e+04 -9.43151e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 8.85734e+00 1.96772e-04 DD step 2608999 load imb.: force 21.6% Step Time Lambda 2609000 52180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19751e+03 1.22606e+04 1.98151e+01 6.02184e+01 -9.08765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51915e+04 -1.52701e+04 -1.25800e+05 3.19707e+04 -9.38293e+04 Temperature Pressure (bar) Constr. rmsd 3.05815e+02 7.52263e+01 2.00099e-04 DD step 2609499 load imb.: force 21.9% Step Time Lambda 2609500 52190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96937e+03 1.21905e+04 2.54874e+01 7.38164e+01 -9.12307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44239e+04 -1.50546e+04 -1.25450e+05 3.14367e+04 -9.40133e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 -8.26230e+01 1.93381e-04 DD step 2609999 load imb.: force 20.8% Step Time Lambda 2610000 52200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95836e+03 1.21761e+04 2.31538e+01 4.87805e+01 -9.07434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44881e+04 -1.52232e+04 -1.25248e+05 3.14272e+04 -9.38211e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 -2.68628e+01 1.92496e-04 DD step 2610499 load imb.: force 20.8% Step Time Lambda 2610500 52210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16737e+03 1.22105e+04 3.21041e+01 5.72350e+01 -9.09548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49489e+04 -1.52798e+04 -1.25716e+05 3.16681e+04 -9.40482e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 4.90906e+01 2.06272e-04 DD step 2610999 load imb.: force 18.8% Step Time Lambda 2611000 52220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10087e+03 1.23937e+04 2.14299e+01 5.12807e+01 -9.15323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57236e+04 -1.53963e+04 -1.27085e+05 3.13552e+04 -9.57296e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 1.83827e+01 2.08326e-04 DD step 2611499 load imb.: force 20.7% Step Time Lambda 2611500 52230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01663e+03 1.21752e+04 2.16023e+01 7.15953e+01 -9.10858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42229e+04 -1.52355e+04 -1.25259e+05 3.12437e+04 -9.40155e+04 Temperature Pressure (bar) Constr. rmsd 2.98861e+02 -1.15782e+01 1.93679e-04 DD step 2611999 load imb.: force 19.2% Step Time Lambda 2612000 52240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25694e+03 1.22436e+04 2.33087e+01 6.11490e+01 -9.13062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40835e+04 -1.53519e+04 -1.25157e+05 3.13880e+04 -9.37686e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -5.96916e+01 2.06672e-04 DD step 2612499 load imb.: force 21.5% Step Time Lambda 2612500 52250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09313e+03 1.20885e+04 2.67307e+01 5.90723e+01 -9.14494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43761e+04 -1.51516e+04 -1.25710e+05 3.11448e+04 -9.45649e+04 Temperature Pressure (bar) Constr. rmsd 2.97916e+02 -7.57095e+00 2.00674e-04 DD step 2612999 load imb.: force 18.8% Step Time Lambda 2613000 52260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08074e+03 1.21445e+04 3.07066e+01 5.41687e+01 -9.15364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43132e+04 -1.52266e+04 -1.25766e+05 3.12766e+04 -9.44894e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 1.11738e+02 1.90413e-04 DD step 2613499 load imb.: force 20.9% Step Time Lambda 2613500 52270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90957e+03 1.21963e+04 1.51156e+01 5.74467e+01 -9.11000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46212e+04 -1.52187e+04 -1.25762e+05 3.19506e+04 -9.38109e+04 Temperature Pressure (bar) Constr. rmsd 3.05623e+02 -6.33515e+01 2.00964e-04 DD step 2613999 load imb.: force 16.6% Step Time Lambda 2614000 52280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19382e+03 1.20312e+04 4.08479e+01 6.70420e+01 -9.16200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37100e+04 -1.51815e+04 -1.25179e+05 3.15621e+04 -9.36165e+04 Temperature Pressure (bar) Constr. rmsd 3.01907e+02 -1.35192e+01 1.97218e-04 DD step 2614499 load imb.: force 21.4% Step Time Lambda 2614500 52290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05743e+03 1.21794e+04 1.67107e+01 7.44011e+01 -9.07738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49074e+04 -1.53145e+04 -1.25668e+05 3.08265e+04 -9.48412e+04 Temperature Pressure (bar) Constr. rmsd 2.94870e+02 -6.14685e+01 1.95438e-04 DD step 2614999 load imb.: force 19.5% Step Time Lambda 2615000 52300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11677e+03 1.21503e+04 3.53291e+01 8.33446e+01 -9.17750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35923e+04 -1.52078e+04 -1.25189e+05 3.17629e+04 -9.34265e+04 Temperature Pressure (bar) Constr. rmsd 3.03828e+02 -8.61775e+01 2.04653e-04 DD step 2615499 load imb.: force 19.8% Step Time Lambda 2615500 52310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07597e+03 1.23639e+04 1.78398e+01 6.02068e+01 -9.18014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47904e+04 -1.53370e+04 -1.26411e+05 3.14489e+04 -9.49619e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 4.79985e+01 2.08441e-04 DD step 2615999 load imb.: force 18.8% Step Time Lambda 2616000 52320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10091e+03 1.22143e+04 2.81729e+01 5.70240e+01 -9.03642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46304e+04 -1.52566e+04 -1.24851e+05 3.10740e+04 -9.37768e+04 Temperature Pressure (bar) Constr. rmsd 2.97238e+02 4.42486e+01 1.91560e-04 DD step 2616499 load imb.: force 20.4% Step Time Lambda 2616500 52330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98470e+03 1.21583e+04 2.43822e+01 6.34401e+01 -9.11916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47686e+04 -1.53367e+04 -1.26066e+05 3.15355e+04 -9.45306e+04 Temperature Pressure (bar) Constr. rmsd 3.01653e+02 5.12888e+01 2.02943e-04 DD step 2616999 load imb.: force 18.7% Step Time Lambda 2617000 52340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08676e+03 1.20425e+04 2.75196e+01 7.41277e+01 -9.09627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45754e+04 -1.52555e+04 -1.25563e+05 3.13366e+04 -9.42262e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 9.50828e+01 1.89275e-04 DD step 2617499 load imb.: force 19.5% Step Time Lambda 2617500 52350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04679e+03 1.23307e+04 2.64168e+01 4.92265e+01 -9.08402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52918e+04 -1.53825e+04 -1.26061e+05 3.10544e+04 -9.50069e+04 Temperature Pressure (bar) Constr. rmsd 2.97051e+02 1.15828e+02 1.95624e-04 DD step 2617999 load imb.: force 20.5% Step Time Lambda 2618000 52360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16331e+03 1.21934e+04 3.22140e+01 6.23187e+01 -9.14599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52401e+04 -1.52933e+04 -1.26542e+05 3.12275e+04 -9.53145e+04 Temperature Pressure (bar) Constr. rmsd 2.98706e+02 -3.44757e+01 1.97400e-04 DD step 2618499 load imb.: force 22.7% Step Time Lambda 2618500 52370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07550e+03 1.23326e+04 4.78418e+01 6.81871e+01 -9.06428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48352e+04 -1.53725e+04 -1.25326e+05 3.13915e+04 -9.39348e+04 Temperature Pressure (bar) Constr. rmsd 3.00275e+02 9.18783e+00 1.99456e-04 DD step 2618999 load imb.: force 19.1% Step Time Lambda 2619000 52380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95891e+03 1.24659e+04 2.75249e+01 1.09561e+02 -9.09425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50255e+04 -1.54376e+04 -1.25844e+05 3.14823e+04 -9.43615e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 3.33084e+01 1.92731e-04 DD step 2619499 load imb.: force 21.3% Step Time Lambda 2619500 52390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12778e+03 1.22390e+04 2.35042e+01 8.11276e+01 -9.12910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54442e+04 -1.53750e+04 -1.26639e+05 3.11182e+04 -9.55207e+04 Temperature Pressure (bar) Constr. rmsd 2.97660e+02 4.34588e+01 1.90986e-04 DD step 2619999 load imb.: force 21.9% Step Time Lambda 2620000 52400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01382e+03 1.24043e+04 2.30969e+01 5.59665e+01 -9.04904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51707e+04 -1.54182e+04 -1.25582e+05 3.17708e+04 -9.38113e+04 Temperature Pressure (bar) Constr. rmsd 3.03904e+02 -5.52478e+00 1.93025e-04 DD step 2620499 load imb.: force 21.2% Step Time Lambda 2620500 52410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09471e+03 1.21971e+04 3.21404e+01 5.97424e+01 -9.14471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48933e+04 -1.53783e+04 -1.26335e+05 3.13096e+04 -9.50255e+04 Temperature Pressure (bar) Constr. rmsd 2.99491e+02 1.84349e+01 1.84683e-04 DD step 2620999 load imb.: force 18.9% Step Time Lambda 2621000 52420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94677e+03 1.22857e+04 3.49330e+01 6.29068e+01 -9.13406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47448e+04 -1.51705e+04 -1.25926e+05 3.14969e+04 -9.44287e+04 Temperature Pressure (bar) Constr. rmsd 3.01283e+02 -5.32616e+01 1.97259e-04 DD step 2621499 load imb.: force 17.6% Step Time Lambda 2621500 52430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20101e+03 1.22680e+04 2.03866e+01 5.58726e+01 -9.14863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51362e+04 -1.52158e+04 -1.26293e+05 3.09657e+04 -9.53273e+04 Temperature Pressure (bar) Constr. rmsd 2.96202e+02 1.28064e+02 1.99810e-04 DD step 2621999 load imb.: force 22.2% Step Time Lambda 2622000 52440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03731e+03 1.22171e+04 2.94873e+01 6.83658e+01 -9.12522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49872e+04 -1.52488e+04 -1.26136e+05 3.14245e+04 -9.47113e+04 Temperature Pressure (bar) Constr. rmsd 3.00591e+02 4.40994e+01 2.04540e-04 DD step 2622499 load imb.: force 17.5% Step Time Lambda 2622500 52450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08560e+03 1.20824e+04 2.07759e+01 8.02653e+01 -9.14131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49819e+04 -1.53062e+04 -1.26432e+05 3.17081e+04 -9.47241e+04 Temperature Pressure (bar) Constr. rmsd 3.03303e+02 2.89601e+01 2.07206e-04 DD step 2622999 load imb.: force 19.7% Step Time Lambda 2623000 52460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10383e+03 1.21816e+04 3.34300e+01 4.99059e+01 -9.10884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47582e+04 -1.52904e+04 -1.25768e+05 3.13880e+04 -9.43803e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 1.24746e+01 1.86491e-04 DD step 2623499 load imb.: force 19.4% Step Time Lambda 2623500 52470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22948e+03 1.21324e+04 3.85105e+01 7.40722e+01 -9.07339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49169e+04 -1.52768e+04 -1.25453e+05 3.15912e+04 -9.38619e+04 Temperature Pressure (bar) Constr. rmsd 3.02185e+02 9.67529e+01 2.03727e-04 DD step 2623999 load imb.: force 21.0% Step Time Lambda 2624000 52480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25798e+03 1.24260e+04 3.26239e+01 4.97244e+01 -9.15106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52120e+04 -1.52494e+04 -1.26206e+05 3.12786e+04 -9.49270e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 1.05985e+02 1.89929e-04 DD step 2624499 load imb.: force 20.8% Step Time Lambda 2624500 52490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22319e+03 1.21216e+04 2.37128e+01 6.26281e+01 -9.06534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45984e+04 -1.53452e+04 -1.25166e+05 3.12109e+04 -9.39549e+04 Temperature Pressure (bar) Constr. rmsd 2.98547e+02 -6.11443e+01 2.01043e-04 DD step 2624999 load imb.: force 17.2% Step Time Lambda 2625000 52500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96035e+03 1.22720e+04 3.22005e+01 6.72023e+01 -9.08289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49961e+04 -1.52567e+04 -1.25750e+05 3.12744e+04 -9.44755e+04 Temperature Pressure (bar) Constr. rmsd 2.99155e+02 5.05725e+01 1.90386e-04 DD step 2625499 load imb.: force 17.9% Step Time Lambda 2625500 52510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17549e+03 1.22474e+04 2.49639e+01 6.69576e+01 -9.14131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49334e+04 -1.52814e+04 -1.26113e+05 3.14393e+04 -9.46739e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 6.30809e+01 2.09690e-04 DD step 2625999 load imb.: force 22.7% Step Time Lambda 2626000 52520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07362e+03 1.25340e+04 3.68092e+01 7.12945e+01 -9.11958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44848e+04 -1.55124e+04 -1.25477e+05 3.09930e+04 -9.44842e+04 Temperature Pressure (bar) Constr. rmsd 2.96463e+02 1.69603e+01 1.95126e-04 DD step 2626499 load imb.: force 18.8% Step Time Lambda 2626500 52530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08516e+03 1.19798e+04 3.67955e+01 6.94084e+01 -9.15362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43954e+04 -1.52134e+04 -1.25974e+05 3.11386e+04 -9.48353e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 -8.75729e+00 1.88792e-04 DD step 2626999 load imb.: force 22.2% Step Time Lambda 2627000 52540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06243e+03 1.20404e+04 1.53350e+01 6.58223e+01 -9.09760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44069e+04 -1.51093e+04 -1.25308e+05 3.11546e+04 -9.41536e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 3.68427e+01 1.98300e-04 DD step 2627499 load imb.: force 17.5% Step Time Lambda 2627500 52550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10655e+03 1.23701e+04 3.25622e+01 7.22717e+01 -9.14006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54627e+04 -1.52762e+04 -1.26558e+05 3.11626e+04 -9.53955e+04 Temperature Pressure (bar) Constr. rmsd 2.98085e+02 -2.54984e+01 1.93946e-04 DD step 2627999 load imb.: force 20.4% Step Time Lambda 2628000 52560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13007e+03 1.21442e+04 3.28987e+01 7.38775e+01 -9.14814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45230e+04 -1.51882e+04 -1.25811e+05 3.15612e+04 -9.42503e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 -5.55925e+01 1.95029e-04 DD step 2628499 load imb.: force 18.7% Step Time Lambda 2628500 52570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93649e+03 1.22083e+04 4.04000e+01 5.97715e+01 -9.15918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42394e+04 -1.52169e+04 -1.25803e+05 3.15638e+04 -9.42394e+04 Temperature Pressure (bar) Constr. rmsd 3.01923e+02 3.38633e+00 2.08332e-04 DD step 2628999 load imb.: force 18.1% Step Time Lambda 2629000 52580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92696e+03 1.20092e+04 3.99885e+01 5.57772e+01 -9.14350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44938e+04 -1.51045e+04 -1.26001e+05 3.10493e+04 -9.49521e+04 Temperature Pressure (bar) Constr. rmsd 2.97001e+02 -4.44866e+01 1.96221e-04 DD step 2629499 load imb.: force 22.9% Step Time Lambda 2629500 52590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16054e+03 1.23896e+04 4.80281e+01 6.49302e+01 -9.13213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50465e+04 -1.53443e+04 -1.26049e+05 3.17143e+04 -9.43347e+04 Temperature Pressure (bar) Constr. rmsd 3.03362e+02 -4.94596e+01 1.97127e-04 DD step 2629999 load imb.: force 20.3% Step Time Lambda 2630000 52600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86095e+03 1.23123e+04 3.25288e+01 6.13257e+01 -9.10844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44507e+04 -1.52480e+04 -1.25516e+05 3.16267e+04 -9.38893e+04 Temperature Pressure (bar) Constr. rmsd 3.02525e+02 -1.42339e+01 1.91693e-04 DD step 2630499 load imb.: force 17.8% Step Time Lambda 2630500 52610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99362e+03 1.20149e+04 2.68504e+01 3.63050e+01 -9.14709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45315e+04 -1.51606e+04 -1.26091e+05 3.15588e+04 -9.45326e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 4.00422e+01 1.92174e-04 DD step 2630999 load imb.: force 19.9% Step Time Lambda 2631000 52620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96074e+03 1.22302e+04 2.38273e+01 6.35978e+01 -9.11400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44393e+04 -1.52090e+04 -1.25510e+05 3.14004e+04 -9.41093e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -9.57135e+00 1.99617e-04 DD step 2631499 load imb.: force 18.2% Step Time Lambda 2631500 52630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99190e+03 1.24263e+04 2.58354e+01 7.77838e+01 -9.11453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53156e+04 -1.54190e+04 -1.26358e+05 3.16874e+04 -9.46707e+04 Temperature Pressure (bar) Constr. rmsd 3.03105e+02 1.03946e+02 1.91349e-04 DD step 2631999 load imb.: force 18.4% Step Time Lambda 2632000 52640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09393e+03 1.22556e+04 3.57050e+01 7.78161e+01 -9.11009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51224e+04 -1.52832e+04 -1.26043e+05 3.11232e+04 -9.49202e+04 Temperature Pressure (bar) Constr. rmsd 2.97709e+02 -7.13717e+01 1.97087e-04 DD step 2632499 load imb.: force 17.8% Step Time Lambda 2632500 52650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87574e+03 1.22573e+04 3.45438e+01 6.38184e+01 -9.10118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47377e+04 -1.51660e+04 -1.25684e+05 3.16277e+04 -9.40564e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 -8.62882e+00 1.97147e-04 DD step 2632999 load imb.: force 20.6% Step Time Lambda 2633000 52660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89759e+03 1.22938e+04 2.66827e+01 7.16948e+01 -9.07402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51865e+04 -1.52272e+04 -1.25864e+05 3.14484e+04 -9.44157e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 -2.05452e+01 1.92108e-04 DD step 2633499 load imb.: force 18.3% Step Time Lambda 2633500 52670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96622e+03 1.21574e+04 2.89165e+01 4.94498e+01 -9.07260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43748e+04 -1.51171e+04 -1.25016e+05 3.11202e+04 -9.38958e+04 Temperature Pressure (bar) Constr. rmsd 2.97679e+02 6.78880e+00 1.86678e-04 DD step 2633999 load imb.: force 17.0% Step Time Lambda 2634000 52680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17903e+03 1.19777e+04 2.23202e+01 5.69003e+01 -9.14278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43966e+04 -1.52086e+04 -1.25797e+05 3.06322e+04 -9.51649e+04 Temperature Pressure (bar) Constr. rmsd 2.93012e+02 2.53691e+01 1.81032e-04 DD step 2634499 load imb.: force 22.2% Step Time Lambda 2634500 52690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82806e+03 1.19972e+04 5.41399e+01 8.00868e+01 -9.14936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41847e+04 -1.50273e+04 -1.25746e+05 3.16401e+04 -9.41061e+04 Temperature Pressure (bar) Constr. rmsd 3.02653e+02 -3.87434e+01 1.90765e-04 DD step 2634999 load imb.: force 23.0% Step Time Lambda 2635000 52700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12862e+03 1.21652e+04 3.11246e+01 4.37878e+01 -9.10134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50381e+04 -1.53035e+04 -1.25986e+05 3.18127e+04 -9.41736e+04 Temperature Pressure (bar) Constr. rmsd 3.04304e+02 -6.07047e+01 1.91207e-04 DD step 2635499 load imb.: force 19.1% Step Time Lambda 2635500 52710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03357e+03 1.23265e+04 2.45602e+01 5.53038e+01 -9.10137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40916e+04 -1.52707e+04 -1.24936e+05 3.18692e+04 -9.30668e+04 Temperature Pressure (bar) Constr. rmsd 3.04844e+02 -5.16491e+00 2.14127e-04 DD step 2635999 load imb.: force 17.8% Step Time Lambda 2636000 52720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13438e+03 1.21990e+04 3.27572e+01 6.47839e+01 -9.10746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47816e+04 -1.52350e+04 -1.25660e+05 3.13850e+04 -9.42753e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 6.25690e+01 1.93706e-04 DD step 2636499 load imb.: force 18.4% Step Time Lambda 2636500 52730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83309e+03 1.20569e+04 3.90547e+01 6.70419e+01 -9.15076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46745e+04 -1.51006e+04 -1.26287e+05 3.14411e+04 -9.48456e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 5.56626e+01 1.94486e-04 DD step 2636999 load imb.: force 16.9% Step Time Lambda 2637000 52740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01975e+03 1.21807e+04 4.91627e+01 4.79981e+01 -9.08303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42192e+04 -1.52034e+04 -1.24955e+05 3.13611e+04 -9.35942e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 -6.21688e+01 1.98899e-04 DD step 2637499 load imb.: force 19.0% Step Time Lambda 2637500 52750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06591e+03 1.24389e+04 2.85111e+01 6.26988e+01 -9.11235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49308e+04 -1.54205e+04 -1.25879e+05 3.15398e+04 -9.43389e+04 Temperature Pressure (bar) Constr. rmsd 3.01694e+02 -9.48253e+01 1.97414e-04 DD step 2637999 load imb.: force 20.1% Step Time Lambda 2638000 52760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95027e+03 1.19421e+04 3.82801e+01 6.80453e+01 -9.12994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44512e+04 -1.51968e+04 -1.25949e+05 3.11213e+04 -9.48274e+04 Temperature Pressure (bar) Constr. rmsd 2.97690e+02 -5.09316e+00 1.93317e-04 DD step 2638499 load imb.: force 21.2% Step Time Lambda 2638500 52770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05335e+03 1.21412e+04 2.59953e+01 6.58870e+01 -9.14757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53705e+04 -1.54933e+04 -1.27053e+05 3.18164e+04 -9.52366e+04 Temperature Pressure (bar) Constr. rmsd 3.04339e+02 -4.85834e+00 1.97040e-04 DD step 2638999 load imb.: force 18.9% Step Time Lambda 2639000 52780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86756e+03 1.22290e+04 3.85779e+01 5.07756e+01 -9.12099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51784e+04 -1.52581e+04 -1.26460e+05 3.19782e+04 -9.44823e+04 Temperature Pressure (bar) Constr. rmsd 3.05887e+02 1.09678e+01 1.98196e-04 DD step 2639499 load imb.: force 17.8% Step Time Lambda 2639500 52790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05964e+03 1.24341e+04 4.37477e+01 5.98656e+01 -9.14175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52761e+04 -1.53590e+04 -1.26455e+05 3.11723e+04 -9.52830e+04 Temperature Pressure (bar) Constr. rmsd 2.98178e+02 -3.84990e+01 1.92200e-04 DD step 2639999 load imb.: force 24.6% Step Time Lambda 2640000 52800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98735e+03 1.22566e+04 4.02250e+01 5.92645e+01 -9.11079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46308e+04 -1.53707e+04 -1.25766e+05 3.13576e+04 -9.44082e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 2.59649e+01 1.95227e-04 DD step 2640499 load imb.: force 23.1% Step Time Lambda 2640500 52810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94985e+03 1.19772e+04 3.40464e+01 6.53252e+01 -9.09428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43327e+04 -1.51624e+04 -1.25412e+05 3.10465e+04 -9.43650e+04 Temperature Pressure (bar) Constr. rmsd 2.96975e+02 -1.00625e+01 1.88589e-04 DD step 2640999 load imb.: force 18.1% Step Time Lambda 2641000 52820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97393e+03 1.21614e+04 4.04783e+01 8.37443e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46731e+04 -1.52223e+04 -1.25866e+05 3.08718e+04 -9.49946e+04 Temperature Pressure (bar) Constr. rmsd 2.95304e+02 -1.35587e+01 2.05531e-04 DD step 2641499 load imb.: force 21.5% Step Time Lambda 2641500 52830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03203e+03 1.23285e+04 3.97860e+01 7.12746e+01 -9.17793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46635e+04 -1.53347e+04 -1.26306e+05 3.16837e+04 -9.46222e+04 Temperature Pressure (bar) Constr. rmsd 3.03070e+02 2.59024e+00 2.17968e-04 DD step 2641999 load imb.: force 20.9% Step Time Lambda 2642000 52840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04490e+03 1.20223e+04 1.45940e+01 8.02199e+01 -9.16473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36465e+04 -1.51431e+04 -1.25275e+05 3.10441e+04 -9.42309e+04 Temperature Pressure (bar) Constr. rmsd 2.96952e+02 -6.40626e+01 1.95163e-04 DD step 2642499 load imb.: force 19.9% Step Time Lambda 2642500 52850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08890e+03 1.21777e+04 2.71223e+01 6.99183e+01 -9.09766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46531e+04 -1.53095e+04 -1.25576e+05 3.13976e+04 -9.41780e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 -8.45546e+01 1.92821e-04 DD step 2642999 load imb.: force 17.8% Step Time Lambda 2643000 52860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02254e+03 1.20587e+04 2.51434e+01 6.05495e+01 -9.07126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.52537e+04 -1.25612e+05 3.16306e+04 -9.39818e+04 Temperature Pressure (bar) Constr. rmsd 3.02562e+02 -9.49420e+00 2.01431e-04 DD step 2643499 load imb.: force 22.8% Step Time Lambda 2643500 52870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01475e+03 1.20334e+04 2.01229e+01 7.19050e+01 -9.16618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51082e+04 -1.53459e+04 -1.26976e+05 3.20187e+04 -9.49570e+04 Temperature Pressure (bar) Constr. rmsd 3.06275e+02 1.02559e+02 2.00479e-04 DD step 2643999 load imb.: force 23.3% Step Time Lambda 2644000 52880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02657e+03 1.20842e+04 4.28690e+01 7.47417e+01 -9.11327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44460e+04 -1.52363e+04 -1.25587e+05 3.14855e+04 -9.41011e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 1.25133e+01 1.92566e-04 DD step 2644499 load imb.: force 22.3% Step Time Lambda 2644500 52890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19538e+03 1.22610e+04 2.97319e+01 5.32505e+01 -9.17503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50300e+04 -1.53148e+04 -1.26556e+05 3.11157e+04 -9.54401e+04 Temperature Pressure (bar) Constr. rmsd 2.97637e+02 1.09462e+01 1.93146e-04 DD step 2644999 load imb.: force 17.8% Step Time Lambda 2645000 52900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13425e+03 1.23316e+04 4.26363e+01 6.37571e+01 -9.10211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44273e+04 -1.53243e+04 -1.25201e+05 3.13769e+04 -9.38236e+04 Temperature Pressure (bar) Constr. rmsd 3.00135e+02 -5.40140e+01 1.96712e-04 DD step 2645499 load imb.: force 20.7% Step Time Lambda 2645500 52910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06427e+03 1.22104e+04 1.88346e+01 7.01321e+01 -9.15594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41968e+04 -1.52918e+04 -1.25684e+05 3.11991e+04 -9.44853e+04 Temperature Pressure (bar) Constr. rmsd 2.98435e+02 -4.56820e+01 1.89385e-04 DD step 2645999 load imb.: force 22.1% Step Time Lambda 2646000 52920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02822e+03 1.22786e+04 2.64586e+01 5.33501e+01 -9.13797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47017e+04 -1.52994e+04 -1.25994e+05 3.13122e+04 -9.46819e+04 Temperature Pressure (bar) Constr. rmsd 2.99517e+02 -8.91625e+01 2.01803e-04 DD step 2646499 load imb.: force 18.2% Step Time Lambda 2646500 52930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22705e+03 1.23281e+04 3.57691e+01 5.60613e+01 -9.09279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51577e+04 -1.53755e+04 -1.25814e+05 3.12984e+04 -9.45157e+04 Temperature Pressure (bar) Constr. rmsd 2.99384e+02 -2.48177e+01 1.84728e-04 DD step 2646999 load imb.: force 16.9% Step Time Lambda 2647000 52940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10506e+03 1.21736e+04 3.72053e+01 5.74512e+01 -9.10147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46927e+04 -1.52230e+04 -1.25557e+05 3.15065e+04 -9.40506e+04 Temperature Pressure (bar) Constr. rmsd 3.01375e+02 9.05969e+00 1.97766e-04 DD step 2647499 load imb.: force 17.5% Step Time Lambda 2647500 52950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18094e+03 1.22892e+04 2.88308e+01 5.89114e+01 -9.13034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52962e+04 -1.53846e+04 -1.26426e+05 3.12094e+04 -9.52167e+04 Temperature Pressure (bar) Constr. rmsd 2.98534e+02 -8.81933e+01 1.98896e-04 DD step 2647999 load imb.: force 19.5% Step Time Lambda 2648000 52960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87698e+03 1.20371e+04 2.17451e+01 7.15500e+01 -9.08723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44646e+04 -1.51265e+04 -1.25456e+05 3.14289e+04 -9.40271e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 7.75764e+01 1.91903e-04 DD step 2648499 load imb.: force 18.9% Step Time Lambda 2648500 52970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19715e+03 1.22153e+04 2.58791e+01 6.75120e+01 -9.10226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46129e+04 -1.52497e+04 -1.25379e+05 3.15144e+04 -9.38651e+04 Temperature Pressure (bar) Constr. rmsd 3.01451e+02 -1.53135e+01 1.95265e-04 DD step 2648999 load imb.: force 17.6% Step Time Lambda 2649000 52980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20038e+03 1.22343e+04 3.05324e+01 5.09280e+01 -9.10319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48976e+04 -1.54561e+04 -1.25869e+05 3.14810e+04 -9.43884e+04 Temperature Pressure (bar) Constr. rmsd 3.01131e+02 -5.28556e+01 1.90782e-04 DD step 2649499 load imb.: force 20.3% Step Time Lambda 2649500 52990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18689e+03 1.19789e+04 2.92390e+01 5.89527e+01 -9.09980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46903e+04 -1.50712e+04 -1.25506e+05 3.13681e+04 -9.41374e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 2.67450e+01 1.94583e-04 DD step 2649999 load imb.: force 17.4% Step Time Lambda 2650000 53000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22945e+03 1.23921e+04 3.07524e+01 7.61698e+01 -9.10784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49423e+04 -1.53611e+04 -1.25653e+05 3.13177e+04 -9.43357e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 -3.74057e+01 1.99037e-04 DD step 2650499 load imb.: force 18.1% Step Time Lambda 2650500 53010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08813e+03 1.21563e+04 2.72118e+01 5.58963e+01 -9.08095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40628e+04 -1.51723e+04 -1.24717e+05 3.19134e+04 -9.28037e+04 Temperature Pressure (bar) Constr. rmsd 3.05267e+02 -5.39096e+01 1.95264e-04 DD step 2650999 load imb.: force 20.3% Step Time Lambda 2651000 53020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92945e+03 1.23098e+04 2.75507e+01 6.73194e+01 -9.06607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54438e+04 -1.53636e+04 -1.26134e+05 3.14263e+04 -9.47077e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 5.86327e+01 1.91141e-04 DD step 2651499 load imb.: force 18.3% Step Time Lambda 2651500 53030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98598e+03 1.21778e+04 2.71681e+01 6.84694e+01 -9.09574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49585e+04 -1.51535e+04 -1.25810e+05 3.12069e+04 -9.46031e+04 Temperature Pressure (bar) Constr. rmsd 2.98509e+02 -1.74780e+01 1.96332e-04 DD step 2651999 load imb.: force 17.6% Step Time Lambda 2652000 53040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16321e+03 1.23313e+04 4.50563e+01 7.02911e+01 -9.11383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44127e+04 -1.53299e+04 -1.25271e+05 3.13949e+04 -9.38762e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 2.22160e+01 1.93241e-04 DD step 2652499 load imb.: force 21.0% Step Time Lambda 2652500 53050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07530e+03 1.22237e+04 5.32859e+01 6.70214e+01 -9.14501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45366e+04 -1.53272e+04 -1.25895e+05 3.15204e+04 -9.43742e+04 Temperature Pressure (bar) Constr. rmsd 3.01508e+02 -1.94821e+00 1.87267e-04 DD step 2652999 load imb.: force 18.6% Step Time Lambda 2653000 53060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07672e+03 1.21994e+04 3.01817e+01 7.59190e+01 -9.08162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54251e+04 -1.53399e+04 -1.26199e+05 3.16787e+04 -9.45203e+04 Temperature Pressure (bar) Constr. rmsd 3.03022e+02 -9.72706e+01 1.95694e-04 DD step 2653499 load imb.: force 17.8% Step Time Lambda 2653500 53070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97019e+03 1.20883e+04 3.06577e+01 7.16882e+01 -9.15478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43642e+04 -1.52171e+04 -1.25968e+05 3.16316e+04 -9.43366e+04 Temperature Pressure (bar) Constr. rmsd 3.02572e+02 1.82077e+01 1.98637e-04 DD step 2653999 load imb.: force 20.1% Step Time Lambda 2654000 53080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03177e+03 1.19900e+04 2.89087e+01 4.17065e+01 -9.12124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42735e+04 -1.49727e+04 -1.25366e+05 3.17305e+04 -9.36357e+04 Temperature Pressure (bar) Constr. rmsd 3.03518e+02 -4.44464e+01 1.98036e-04 DD step 2654499 load imb.: force 21.1% Step Time Lambda 2654500 53090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09866e+03 1.21685e+04 2.02625e+01 7.63672e+01 -9.09889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50619e+04 -1.52643e+04 -1.25951e+05 3.13408e+04 -9.46106e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 -9.79247e+01 1.93111e-04 DD step 2654999 load imb.: force 18.9% Step Time Lambda 2655000 53100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97316e+03 1.21556e+04 5.78845e+01 5.55954e+01 -9.06953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46263e+04 -1.51939e+04 -1.25273e+05 3.13144e+04 -9.39589e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 3.47168e+01 1.93187e-04 DD step 2655499 load imb.: force 19.5% Step Time Lambda 2655500 53110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09582e+03 1.23418e+04 2.69530e+01 5.79523e+01 -9.12742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47582e+04 -1.52193e+04 -1.25729e+05 3.11569e+04 -9.45724e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 3.04791e+01 1.88486e-04 DD step 2655999 load imb.: force 21.5% Step Time Lambda 2656000 53120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94142e+03 1.24681e+04 2.49105e+01 8.86400e+01 -9.07439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52176e+04 -1.54250e+04 -1.25863e+05 3.16118e+04 -9.42516e+04 Temperature Pressure (bar) Constr. rmsd 3.02382e+02 5.34391e+01 1.95407e-04 DD step 2656499 load imb.: force 18.6% Step Time Lambda 2656500 53130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13196e+03 1.21787e+04 4.35534e+01 5.76462e+01 -9.14507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48843e+04 -1.51644e+04 -1.26087e+05 3.11119e+04 -9.49756e+04 Temperature Pressure (bar) Constr. rmsd 2.97601e+02 -2.06537e+01 1.97254e-04 DD step 2656999 load imb.: force 20.9% Step Time Lambda 2657000 53140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10200e+03 1.24914e+04 3.73032e+01 6.77624e+01 -9.17687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49596e+04 -1.54054e+04 -1.26435e+05 3.15415e+04 -9.48938e+04 Temperature Pressure (bar) Constr. rmsd 3.01709e+02 -6.26063e+00 1.99706e-04 DD step 2657499 load imb.: force 20.4% Step Time Lambda 2657500 53150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22069e+03 1.23385e+04 2.92435e+01 4.65186e+01 -9.11802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56009e+04 -1.54058e+04 -1.26552e+05 3.17055e+04 -9.48464e+04 Temperature Pressure (bar) Constr. rmsd 3.03279e+02 1.26895e+01 1.96687e-04 DD step 2657999 load imb.: force 19.5% Step Time Lambda 2658000 53160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89401e+03 1.21251e+04 4.56600e+01 5.98339e+01 -9.07680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49515e+04 -1.52373e+04 -1.25832e+05 3.17740e+04 -9.40584e+04 Temperature Pressure (bar) Constr. rmsd 3.03934e+02 7.72242e+01 2.06163e-04 DD step 2658499 load imb.: force 19.5% Step Time Lambda 2658500 53170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11934e+03 1.21290e+04 2.63160e+01 5.71210e+01 -9.17161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46447e+04 -1.52681e+04 -1.26297e+05 3.12829e+04 -9.50142e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 -1.29095e+01 1.94335e-04 DD step 2658999 load imb.: force 20.3% Step Time Lambda 2659000 53180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09013e+03 1.22516e+04 2.81555e+01 6.14778e+01 -9.09736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47849e+04 -1.50405e+04 -1.25368e+05 3.12278e+04 -9.41400e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 -1.11324e+01 1.92611e-04 DD step 2659499 load imb.: force 22.9% Step Time Lambda 2659500 53190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00779e+03 1.22178e+04 3.33409e+01 4.78788e+01 -9.09532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44278e+04 -1.53394e+04 -1.25414e+05 3.16714e+04 -9.37423e+04 Temperature Pressure (bar) Constr. rmsd 3.02952e+02 2.50825e+01 1.94107e-04 DD step 2659999 load imb.: force 20.0% Step Time Lambda 2660000 53200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01495e+03 1.23099e+04 3.28905e+01 5.19450e+01 -9.14170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49147e+04 -1.53285e+04 -1.26250e+05 3.13798e+04 -9.48707e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 -3.12583e+01 1.91395e-04 DD step 2660499 load imb.: force 19.9% Step Time Lambda 2660500 53210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27098e+03 1.21609e+04 4.01031e+01 4.35301e+01 -9.17183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44898e+04 -1.53571e+04 -1.26050e+05 3.09197e+04 -9.51299e+04 Temperature Pressure (bar) Constr. rmsd 2.95762e+02 -7.59961e+00 1.99279e-04 DD step 2660999 load imb.: force 18.5% Step Time Lambda 2661000 53220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96838e+03 1.22059e+04 3.58210e+01 4.50921e+01 -9.08801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48446e+04 -1.53065e+04 -1.25776e+05 3.16708e+04 -9.41052e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 6.11288e+01 1.98082e-04 DD step 2661499 load imb.: force 24.4% Step Time Lambda 2661500 53230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97284e+03 1.20860e+04 3.48381e+01 5.73885e+01 -9.14801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51074e+04 -1.51716e+04 -1.26608e+05 3.16406e+04 -9.49675e+04 Temperature Pressure (bar) Constr. rmsd 3.02658e+02 1.02496e+02 1.86466e-04 DD step 2661999 load imb.: force 19.3% Step Time Lambda 2662000 53240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01334e+03 1.24696e+04 2.81784e+01 5.12666e+01 -9.10936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51090e+04 -1.53200e+04 -1.25960e+05 3.19258e+04 -9.40344e+04 Temperature Pressure (bar) Constr. rmsd 3.05386e+02 9.28965e+00 2.04661e-04 DD step 2662499 load imb.: force 20.2% Step Time Lambda 2662500 53250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10372e+03 1.22488e+04 5.08474e+01 7.33938e+01 -9.08701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53951e+04 -1.52820e+04 -1.26070e+05 3.14691e+04 -9.46013e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 7.53930e+01 2.06678e-04 DD step 2662999 load imb.: force 20.8% Step Time Lambda 2663000 53260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23120e+03 1.23030e+04 3.17086e+01 7.11344e+01 -9.12902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52668e+04 -1.53106e+04 -1.26230e+05 3.13844e+04 -9.48460e+04 Temperature Pressure (bar) Constr. rmsd 3.00207e+02 2.27241e+01 1.94092e-04 DD step 2663499 load imb.: force 26.9% Step Time Lambda 2663500 53270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04449e+03 1.22627e+04 2.83995e+01 6.11238e+01 -9.12312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54305e+04 -1.52975e+04 -1.26563e+05 3.15642e+04 -9.49983e+04 Temperature Pressure (bar) Constr. rmsd 3.01927e+02 -3.35313e+00 1.94839e-04 DD step 2663999 load imb.: force 22.7% Step Time Lambda 2664000 53280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07949e+03 1.23589e+04 5.39940e+01 7.71675e+01 -9.11474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.53930e+04 -1.25825e+05 3.14281e+04 -9.43972e+04 Temperature Pressure (bar) Constr. rmsd 3.00625e+02 9.46460e+00 1.98697e-04 DD step 2664499 load imb.: force 20.3% Step Time Lambda 2664500 53290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88939e+03 1.21262e+04 4.10290e+01 6.41874e+01 -9.08546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45460e+04 -1.51933e+04 -1.25473e+05 3.17065e+04 -9.37666e+04 Temperature Pressure (bar) Constr. rmsd 3.03288e+02 1.68624e+01 2.04582e-04 DD step 2664999 load imb.: force 18.4% Step Time Lambda 2665000 53300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99920e+03 1.20187e+04 5.31105e+01 8.65852e+01 -9.10684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44041e+04 -1.52273e+04 -1.25542e+05 3.10318e+04 -9.45103e+04 Temperature Pressure (bar) Constr. rmsd 2.96835e+02 -1.84840e+00 1.87552e-04 DD step 2665499 load imb.: force 21.5% Step Time Lambda 2665500 53310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00231e+03 1.23388e+04 3.16628e+01 6.00600e+01 -9.12488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48225e+04 -1.52548e+04 -1.25893e+05 3.13120e+04 -9.45812e+04 Temperature Pressure (bar) Constr. rmsd 2.99515e+02 -1.70329e+01 1.88646e-04 DD step 2665999 load imb.: force 19.2% Step Time Lambda 2666000 53320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01766e+03 1.22304e+04 3.98348e+01 4.64419e+01 -9.09582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44310e+04 -1.52194e+04 -1.25274e+05 3.11045e+04 -9.41697e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 -3.31610e+01 1.99700e-04 DD step 2666499 load imb.: force 23.1% Step Time Lambda 2666500 53330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91927e+03 1.23316e+04 5.31814e+01 5.51065e+01 -9.07029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51956e+04 -1.53221e+04 -1.25861e+05 3.15690e+04 -9.42924e+04 Temperature Pressure (bar) Constr. rmsd 3.01972e+02 -8.08031e+01 1.89891e-04 DD step 2666999 load imb.: force 21.7% Step Time Lambda 2667000 53340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95205e+03 1.22427e+04 5.87779e+01 7.19303e+01 -9.12128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49981e+04 -1.51606e+04 -1.26046e+05 3.09974e+04 -9.50487e+04 Temperature Pressure (bar) Constr. rmsd 2.96505e+02 -6.28380e+01 1.91792e-04 DD step 2667499 load imb.: force 17.6% Step Time Lambda 2667500 53350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98448e+03 1.24437e+04 4.13154e+01 4.33201e+01 -9.09848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48743e+04 -1.52945e+04 -1.25641e+05 3.13276e+04 -9.43131e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 4.09396e+00 2.02262e-04 DD step 2667999 load imb.: force 21.1% Step Time Lambda 2668000 53360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91848e+03 1.22473e+04 2.44918e+01 4.70485e+01 -9.11094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49332e+04 -1.52060e+04 -1.26011e+05 3.13135e+04 -9.46977e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 1.71189e+01 1.98860e-04 DD step 2668499 load imb.: force 21.2% Step Time Lambda 2668500 53370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89866e+03 1.22999e+04 4.53742e+01 6.36675e+01 -9.11128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52372e+04 -1.52784e+04 -1.26321e+05 3.13997e+04 -9.49212e+04 Temperature Pressure (bar) Constr. rmsd 3.00353e+02 -6.39454e+01 2.06389e-04 DD step 2668999 load imb.: force 18.6% Step Time Lambda 2669000 53380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98029e+03 1.21688e+04 2.31648e+01 5.08989e+01 -9.11388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48987e+04 -1.53221e+04 -1.26136e+05 3.10969e+04 -9.50395e+04 Temperature Pressure (bar) Constr. rmsd 2.97457e+02 -6.11380e+01 1.95587e-04 DD step 2669499 load imb.: force 18.8% Step Time Lambda 2669500 53390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01412e+03 1.21702e+04 4.14372e+01 5.93605e+01 -9.07031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47083e+04 -1.51372e+04 -1.25264e+05 3.12341e+04 -9.40294e+04 Temperature Pressure (bar) Constr. rmsd 2.98770e+02 3.64639e+00 1.87425e-04 DD step 2669999 load imb.: force 18.2% Step Time Lambda 2670000 53400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95749e+03 1.20931e+04 5.16023e+01 6.14641e+01 -9.08817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47435e+04 -1.52198e+04 -1.25681e+05 3.15136e+04 -9.41678e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 4.63857e+01 2.13418e-04 DD step 2670499 load imb.: force 17.8% Step Time Lambda 2670500 53410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10530e+03 1.20994e+04 2.76775e+01 5.19729e+01 -9.06611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40655e+04 -1.51608e+04 -1.24603e+05 3.14725e+04 -9.31306e+04 Temperature Pressure (bar) Constr. rmsd 3.01050e+02 6.80101e+01 2.00607e-04 DD step 2670999 load imb.: force 19.8% Step Time Lambda 2671000 53420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07271e+03 1.23677e+04 3.68652e+01 6.37598e+01 -9.17734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45971e+04 -1.52248e+04 -1.26054e+05 3.13254e+04 -9.47288e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 -7.16546e+01 2.07879e-04 DD step 2671499 load imb.: force 19.3% Step Time Lambda 2671500 53430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14279e+03 1.21607e+04 3.44703e+01 6.24770e+01 -9.13318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48938e+04 -1.53348e+04 -1.26160e+05 3.11389e+04 -9.50210e+04 Temperature Pressure (bar) Constr. rmsd 2.97859e+02 -4.19523e+01 1.82171e-04 DD step 2671999 load imb.: force 21.2% Step Time Lambda 2672000 53440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12993e+03 1.23273e+04 5.84419e+01 5.95983e+01 -9.08482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49864e+04 -1.53533e+04 -1.25613e+05 3.15626e+04 -9.40500e+04 Temperature Pressure (bar) Constr. rmsd 3.01912e+02 6.16542e+01 1.97697e-04 DD step 2672499 load imb.: force 21.5% Step Time Lambda 2672500 53450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11619e+03 1.23911e+04 2.81697e+01 7.10379e+01 -9.11145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47030e+04 -1.53201e+04 -1.25531e+05 3.16837e+04 -9.38474e+04 Temperature Pressure (bar) Constr. rmsd 3.03070e+02 2.00481e+01 1.94795e-04 DD step 2672999 load imb.: force 24.4% Step Time Lambda 2673000 53460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07300e+03 1.23385e+04 2.97777e+01 8.01976e+01 -9.10664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46413e+04 -1.52764e+04 -1.25463e+05 3.13358e+04 -9.41269e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 -1.63570e+01 1.93463e-04 DD step 2673499 load imb.: force 21.1% Step Time Lambda 2673500 53470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11057e+03 1.22396e+04 3.11848e+01 6.41909e+01 -9.14573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52071e+04 -1.53388e+04 -1.26558e+05 3.15504e+04 -9.50072e+04 Temperature Pressure (bar) Constr. rmsd 3.01795e+02 -2.22632e+01 2.04486e-04 DD step 2673999 load imb.: force 19.1% Step Time Lambda 2674000 53480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07025e+03 1.21118e+04 3.91754e+01 7.33235e+01 -9.12426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50636e+04 -1.51317e+04 -1.26143e+05 3.11487e+04 -9.49947e+04 Temperature Pressure (bar) Constr. rmsd 2.97952e+02 3.38105e+01 1.91193e-04 DD step 2674499 load imb.: force 19.9% Step Time Lambda 2674500 53490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92409e+03 1.20868e+04 3.98497e+01 5.78934e+01 -9.09118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36051e+04 -1.49918e+04 -1.24400e+05 3.13413e+04 -9.30587e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 -6.06089e+01 1.89522e-04 DD step 2674999 load imb.: force 20.0% Step Time Lambda 2675000 53500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17878e+03 1.22034e+04 1.44408e+01 5.63441e+01 -9.11756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48491e+04 -1.52131e+04 -1.25785e+05 3.12839e+04 -9.45010e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 4.39597e+01 2.00017e-04 DD step 2675499 load imb.: force 21.7% Step Time Lambda 2675500 53510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08254e+03 1.21810e+04 3.22144e+01 6.57197e+01 -9.14729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49646e+04 -1.52573e+04 -1.26333e+05 3.10006e+04 -9.53327e+04 Temperature Pressure (bar) Constr. rmsd 2.96536e+02 -1.71427e+01 1.99783e-04 DD step 2675999 load imb.: force 19.8% Step Time Lambda 2676000 53520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08004e+03 1.22719e+04 3.58909e+01 5.61215e+01 -9.13398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47438e+04 -1.53133e+04 -1.25953e+05 3.10869e+04 -9.48661e+04 Temperature Pressure (bar) Constr. rmsd 2.97361e+02 1.54918e+01 1.85273e-04 DD step 2676499 load imb.: force 17.8% Step Time Lambda 2676500 53530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12684e+03 1.21416e+04 3.03574e+01 5.67537e+01 -9.16752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46602e+04 -1.52380e+04 -1.26218e+05 3.13152e+04 -9.49026e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 -2.00104e+00 1.98102e-04 DD step 2676999 load imb.: force 17.9% Step Time Lambda 2677000 53540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09283e+03 1.21233e+04 3.96874e+01 6.42017e+01 -9.10193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46295e+04 -1.53108e+04 -1.25640e+05 3.15063e+04 -9.41332e+04 Temperature Pressure (bar) Constr. rmsd 3.01373e+02 2.28512e+00 1.92029e-04 DD step 2677499 load imb.: force 20.4% Step Time Lambda 2677500 53550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04402e+03 1.24378e+04 3.98340e+01 4.65874e+01 -9.11912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49662e+04 -1.54514e+04 -1.26041e+05 3.14849e+04 -9.45556e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 -7.94297e+01 1.96426e-04 DD step 2677999 load imb.: force 19.0% Step Time Lambda 2678000 53560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00867e+03 1.22065e+04 2.29381e+01 4.31585e+01 -9.15580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44071e+04 -1.52242e+04 -1.25908e+05 3.11107e+04 -9.47973e+04 Temperature Pressure (bar) Constr. rmsd 2.97589e+02 -7.90407e+00 1.97888e-04 DD step 2678499 load imb.: force 17.6% Step Time Lambda 2678500 53570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15242e+03 1.21978e+04 1.91951e+01 7.04630e+01 -9.12052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57093e+04 -1.53310e+04 -1.26806e+05 3.13010e+04 -9.55046e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 5.50289e+01 1.92864e-04 DD step 2678999 load imb.: force 20.9% Step Time Lambda 2679000 53580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12661e+03 1.21022e+04 2.23242e+01 7.07849e+01 -9.10861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43582e+04 -1.52594e+04 -1.25382e+05 3.12226e+04 -9.41591e+04 Temperature Pressure (bar) Constr. rmsd 2.98660e+02 -3.88360e+01 1.98566e-04 DD step 2679499 load imb.: force 22.2% Step Time Lambda 2679500 53590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21044e+03 1.24272e+04 2.77865e+01 4.75579e+01 -9.12708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52647e+04 -1.54695e+04 -1.26292e+05 3.12998e+04 -9.49922e+04 Temperature Pressure (bar) Constr. rmsd 2.99398e+02 -5.17225e+01 1.95496e-04 DD step 2679999 load imb.: force 21.8% Step Time Lambda 2680000 53600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94189e+03 1.22564e+04 3.64151e+01 9.85105e+01 -9.09120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42847e+04 -1.51905e+04 -1.25054e+05 3.12495e+04 -9.38045e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 -7.66737e+00 2.00054e-04 DD step 2680499 load imb.: force 20.3% Step Time Lambda 2680500 53610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98253e+03 1.21293e+04 3.30261e+01 5.72395e+01 -9.09762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52068e+04 -1.50941e+04 -1.26075e+05 3.09182e+04 -9.51568e+04 Temperature Pressure (bar) Constr. rmsd 2.95748e+02 3.64688e+01 1.87345e-04 DD step 2680999 load imb.: force 19.6% Step Time Lambda 2681000 53620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05447e+03 1.20823e+04 3.24715e+01 4.36534e+01 -9.10238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47936e+04 -1.52142e+04 -1.25819e+05 3.13413e+04 -9.44774e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 -7.58590e+01 1.89645e-04 DD step 2681499 load imb.: force 20.0% Step Time Lambda 2681500 53630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10541e+03 1.24710e+04 5.00358e+01 5.59273e+01 -9.03154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52609e+04 -1.53141e+04 -1.25208e+05 3.08390e+04 -9.43690e+04 Temperature Pressure (bar) Constr. rmsd 2.94990e+02 2.22180e+01 1.89567e-04 DD step 2681999 load imb.: force 19.7% Step Time Lambda 2682000 53640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01738e+03 1.22445e+04 5.28661e+01 6.49833e+01 -9.06218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47641e+04 -1.51869e+04 -1.25193e+05 3.11974e+04 -9.39958e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 8.88149e+01 2.01565e-04 DD step 2682499 load imb.: force 17.5% Step Time Lambda 2682500 53650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15238e+03 1.18814e+04 3.84846e+01 9.07024e+01 -9.14344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40688e+04 -1.51500e+04 -1.25490e+05 3.16050e+04 -9.38852e+04 Temperature Pressure (bar) Constr. rmsd 3.02317e+02 1.04344e+02 1.98236e-04 DD step 2682999 load imb.: force 24.9% Step Time Lambda 2683000 53660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05770e+03 1.21609e+04 2.72630e+01 5.50848e+01 -9.13689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41669e+04 -1.50909e+04 -1.25326e+05 3.15773e+04 -9.37483e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 9.71774e+00 1.95636e-04 DD step 2683499 load imb.: force 20.2% Step Time Lambda 2683500 53670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21831e+03 1.21236e+04 2.42322e+01 6.89842e+01 -9.08297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54356e+04 -1.53241e+04 -1.26154e+05 3.13880e+04 -9.47662e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 1.95901e+01 1.95313e-04 DD step 2683999 load imb.: force 20.7% Step Time Lambda 2684000 53680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16454e+03 1.21172e+04 3.69013e+01 4.03459e+01 -9.12358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47008e+04 -1.53105e+04 -1.25888e+05 3.18752e+04 -9.40130e+04 Temperature Pressure (bar) Constr. rmsd 3.04901e+02 -7.84058e+00 2.00369e-04 DD step 2684499 load imb.: force 20.1% Step Time Lambda 2684500 53690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16397e+03 1.21332e+04 2.61381e+01 4.62466e+01 -9.12077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42907e+04 -1.51255e+04 -1.25254e+05 3.16771e+04 -9.35773e+04 Temperature Pressure (bar) Constr. rmsd 3.03006e+02 5.51321e+01 2.07071e-04 DD step 2684999 load imb.: force 19.5% Step Time Lambda 2685000 53700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00456e+03 1.24809e+04 3.55109e+01 6.53827e+01 -9.07489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50283e+04 -1.52523e+04 -1.25443e+05 3.13243e+04 -9.41190e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 6.07106e+01 2.02459e-04 DD step 2685499 load imb.: force 23.6% Step Time Lambda 2685500 53710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07693e+03 1.21824e+04 2.49959e+01 7.23944e+01 -9.16611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43722e+04 -1.52523e+04 -1.25929e+05 3.14577e+04 -9.44712e+04 Temperature Pressure (bar) Constr. rmsd 3.00908e+02 3.02084e+01 2.04486e-04 DD step 2685999 load imb.: force 17.6% Step Time Lambda 2686000 53720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05229e+03 1.22119e+04 5.43973e+01 7.56316e+01 -9.14392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41732e+04 -1.51504e+04 -1.25369e+05 3.15298e+04 -9.38388e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 -7.04242e+01 1.84559e-04 DD step 2686499 load imb.: force 17.8% Step Time Lambda 2686500 53730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25658e+03 1.21726e+04 2.93068e+01 6.56928e+01 -9.13263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44412e+04 -1.51530e+04 -1.25396e+05 3.15968e+04 -9.37995e+04 Temperature Pressure (bar) Constr. rmsd 3.02239e+02 4.07924e+01 2.04870e-04 DD step 2686999 load imb.: force 21.5% Step Time Lambda 2687000 53740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34471e+03 1.24071e+04 4.30208e+01 4.75711e+01 -9.05585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51183e+04 -1.53823e+04 -1.25217e+05 3.17799e+04 -9.34369e+04 Temperature Pressure (bar) Constr. rmsd 3.03990e+02 1.77896e+01 2.15481e-04 DD step 2687499 load imb.: force 22.9% Step Time Lambda 2687500 53750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06115e+03 1.23079e+04 4.26947e+01 7.39771e+01 -9.11242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49938e+04 -1.52285e+04 -1.25861e+05 3.12865e+04 -9.45742e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 -5.67311e+01 2.02487e-04 DD step 2687999 load imb.: force 18.3% Step Time Lambda 2688000 53760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10329e+03 1.23440e+04 3.08762e+01 5.06227e+01 -9.08679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50072e+04 -1.51823e+04 -1.25529e+05 3.13967e+04 -9.41319e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 7.07945e+00 1.90930e-04 DD step 2688499 load imb.: force 18.1% Step Time Lambda 2688500 53770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89013e+03 1.20970e+04 1.87872e+01 7.14432e+01 -9.06914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46016e+04 -1.52413e+04 -1.25457e+05 3.17679e+04 -9.36891e+04 Temperature Pressure (bar) Constr. rmsd 3.03875e+02 1.74951e+01 2.04800e-04 DD step 2688999 load imb.: force 19.5% Step Time Lambda 2689000 53780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01803e+03 1.23485e+04 3.15624e+01 5.18590e+01 -9.11309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44594e+04 -1.52740e+04 -1.25414e+05 3.14735e+04 -9.39408e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 6.10029e+01 1.99649e-04 DD step 2689499 load imb.: force 20.6% Step Time Lambda 2689500 53790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00822e+03 1.24828e+04 2.88053e+01 6.63826e+01 -9.14035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51841e+04 -1.54189e+04 -1.26420e+05 3.15337e+04 -9.48867e+04 Temperature Pressure (bar) Constr. rmsd 3.01635e+02 -1.18941e+02 2.02160e-04 DD step 2689999 load imb.: force 22.6% Step Time Lambda 2690000 53800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02092e+03 1.23006e+04 2.62839e+01 8.61152e+01 -9.07231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48366e+04 -1.52794e+04 -1.25405e+05 3.08310e+04 -9.45742e+04 Temperature Pressure (bar) Constr. rmsd 2.94914e+02 3.45119e+01 1.88485e-04 DD step 2690499 load imb.: force 22.6% Step Time Lambda 2690500 53810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11642e+03 1.21206e+04 2.46647e+01 6.27172e+01 -9.15851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50846e+04 -1.52133e+04 -1.26559e+05 3.15824e+04 -9.49762e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 5.61202e+01 1.93569e-04 DD step 2690999 load imb.: force 18.7% Step Time Lambda 2691000 53820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06574e+03 1.23107e+04 2.61948e+01 8.43214e+01 -9.07218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48886e+04 -1.52204e+04 -1.25344e+05 3.05205e+04 -9.48234e+04 Temperature Pressure (bar) Constr. rmsd 2.91943e+02 6.30709e+01 1.86311e-04 DD step 2691499 load imb.: force 19.1% Step Time Lambda 2691500 53830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16242e+03 1.22159e+04 4.01434e+01 8.89349e+01 -9.08839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51637e+04 -1.53920e+04 -1.25932e+05 3.20385e+04 -9.38937e+04 Temperature Pressure (bar) Constr. rmsd 3.06464e+02 4.38006e-01 1.92582e-04 DD step 2691999 load imb.: force 21.7% Step Time Lambda 2692000 53840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11628e+03 1.23732e+04 3.01546e+01 4.94009e+01 -9.06699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52690e+04 -1.52030e+04 -1.25573e+05 3.14958e+04 -9.40772e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 3.95558e+01 2.00845e-04 DD step 2692499 load imb.: force 21.2% Step Time Lambda 2692500 53850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99025e+03 1.22175e+04 2.07436e+01 7.75850e+01 -9.12795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49047e+04 -1.52004e+04 -1.26078e+05 3.14535e+04 -9.46249e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 4.22523e+01 1.96831e-04 DD step 2692999 load imb.: force 21.3% Step Time Lambda 2693000 53860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16700e+03 1.23195e+04 2.77572e+01 6.00785e+01 -9.11949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48197e+04 -1.54280e+04 -1.25868e+05 3.11547e+04 -9.47135e+04 Temperature Pressure (bar) Constr. rmsd 2.98010e+02 -5.20718e+01 1.96137e-04 DD step 2693499 load imb.: force 20.5% Step Time Lambda 2693500 53870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09686e+03 1.23040e+04 3.02593e+01 6.81143e+01 -9.16044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51834e+04 -1.53020e+04 -1.26591e+05 3.18080e+04 -9.47826e+04 Temperature Pressure (bar) Constr. rmsd 3.04259e+02 2.80928e+01 2.00426e-04 DD step 2693999 load imb.: force 19.5% Step Time Lambda 2694000 53880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09585e+03 1.22283e+04 2.59615e+01 5.67249e+01 -9.06890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52928e+04 -1.53266e+04 -1.25902e+05 3.13784e+04 -9.45231e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 -3.99725e+01 2.03038e-04 DD step 2694499 load imb.: force 17.3% Step Time Lambda 2694500 53890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99788e+03 1.21564e+04 3.46551e+01 5.35408e+01 -9.10378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45761e+04 -1.51738e+04 -1.25545e+05 3.10635e+04 -9.44818e+04 Temperature Pressure (bar) Constr. rmsd 2.97137e+02 -4.79591e+01 1.92781e-04 DD step 2694999 load imb.: force 21.3% Step Time Lambda 2695000 53900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96594e+03 1.22773e+04 2.86963e+01 5.35789e+01 -9.13387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50198e+04 -1.52972e+04 -1.26330e+05 3.10769e+04 -9.52533e+04 Temperature Pressure (bar) Constr. rmsd 2.97265e+02 7.81413e+01 1.99979e-04 DD step 2695499 load imb.: force 18.9% Step Time Lambda 2695500 53910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92919e+03 1.22334e+04 2.30289e+01 6.82215e+01 -9.07292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48601e+04 -1.52433e+04 -1.25579e+05 3.17512e+04 -9.38276e+04 Temperature Pressure (bar) Constr. rmsd 3.03716e+02 6.80859e+01 2.08657e-04 DD step 2695999 load imb.: force 20.8% Step Time Lambda 2696000 53920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28307e+03 1.21599e+04 1.73358e+01 5.33950e+01 -9.11194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44854e+04 -1.53219e+04 -1.25413e+05 3.14248e+04 -9.39882e+04 Temperature Pressure (bar) Constr. rmsd 3.00593e+02 5.31127e+00 1.97953e-04 DD step 2696499 load imb.: force 19.3% Step Time Lambda 2696500 53930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18237e+03 1.22909e+04 3.64076e+01 5.92945e+01 -9.13273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47633e+04 -1.54477e+04 -1.25969e+05 3.15759e+04 -9.43934e+04 Temperature Pressure (bar) Constr. rmsd 3.02039e+02 2.46373e+01 2.14097e-04 DD step 2696999 load imb.: force 17.8% Step Time Lambda 2697000 53940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21422e+03 1.23405e+04 3.46837e+01 5.01651e+01 -9.09619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51745e+04 -1.52241e+04 -1.25721e+05 3.14759e+04 -9.42450e+04 Temperature Pressure (bar) Constr. rmsd 3.01082e+02 8.60178e+01 2.00291e-04 DD step 2697499 load imb.: force 20.4% Step Time Lambda 2697500 53950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05454e+03 1.21568e+04 3.29755e+01 4.54383e+01 -9.12494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45804e+04 -1.53466e+04 -1.25887e+05 3.12463e+04 -9.46403e+04 Temperature Pressure (bar) Constr. rmsd 2.98886e+02 -4.06500e+01 2.02522e-04 DD step 2697999 load imb.: force 19.8% Step Time Lambda 2698000 53960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18948e+03 1.23838e+04 3.91118e+01 5.26476e+01 -9.12761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47200e+04 -1.52619e+04 -1.25593e+05 3.15890e+04 -9.40040e+04 Temperature Pressure (bar) Constr. rmsd 3.02164e+02 6.51318e+01 1.97222e-04 DD step 2698499 load imb.: force 20.2% Step Time Lambda 2698500 53970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03083e+03 1.21610e+04 2.09006e+01 5.72808e+01 -9.10085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49579e+04 -1.52276e+04 -1.25924e+05 3.20746e+04 -9.38494e+04 Temperature Pressure (bar) Constr. rmsd 3.06809e+02 1.12317e+01 1.96720e-04 DD step 2698999 load imb.: force 19.5% Step Time Lambda 2699000 53980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98028e+03 1.22512e+04 3.06926e+01 8.68610e+01 -9.10321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44287e+04 -1.52497e+04 -1.25361e+05 3.18229e+04 -9.35386e+04 Temperature Pressure (bar) Constr. rmsd 3.04401e+02 -2.21191e+01 2.06066e-04 DD step 2699499 load imb.: force 17.7% Step Time Lambda 2699500 53990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95447e+03 1.22102e+04 3.92058e+01 5.63715e+01 -9.08109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45828e+04 -1.51673e+04 -1.25301e+05 3.17172e+04 -9.35835e+04 Temperature Pressure (bar) Constr. rmsd 3.03390e+02 -4.32601e+01 2.00685e-04 DD step 2699999 load imb.: force 18.7% Step Time Lambda 2700000 54000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10293e+03 1.22993e+04 5.59349e+01 5.08403e+01 -9.12410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46319e+04 -1.52841e+04 -1.25648e+05 3.12536e+04 -9.43944e+04 Temperature Pressure (bar) Constr. rmsd 2.98956e+02 -4.03008e+01 1.94168e-04 DD step 2700499 load imb.: force 21.9% Step Time Lambda 2700500 54010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23224e+03 1.24039e+04 2.89376e+01 9.93126e+01 -9.10735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53733e+04 -1.55305e+04 -1.26213e+05 3.08302e+04 -9.53826e+04 Temperature Pressure (bar) Constr. rmsd 2.94906e+02 2.17064e+01 2.12394e-04 DD step 2700999 load imb.: force 21.3% Step Time Lambda 2701000 54020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85471e+03 1.20631e+04 3.10025e+01 7.80899e+01 -9.10059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46674e+04 -1.52340e+04 -1.25880e+05 3.15219e+04 -9.43584e+04 Temperature Pressure (bar) Constr. rmsd 3.01523e+02 7.38089e+01 2.00607e-04 DD step 2701499 load imb.: force 22.7% Step Time Lambda 2701500 54030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92806e+03 1.20653e+04 2.37856e+01 7.48680e+01 -9.08610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49106e+04 -1.50909e+04 -1.25771e+05 3.14788e+04 -9.42917e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 1.65024e+01 1.83720e-04 DD step 2701999 load imb.: force 19.6% Step Time Lambda 2702000 54040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00611e+03 1.22792e+04 5.03726e+01 7.26177e+01 -9.16777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42728e+04 -1.52577e+04 -1.25800e+05 3.15528e+04 -9.42471e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 -3.16351e+01 1.92950e-04 Writing checkpoint, step 2702200 at Thu Nov 27 17:02:35 2014 DD step 2702499 load imb.: force 19.4% Step Time Lambda 2702500 54050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04283e+03 1.22482e+04 2.90122e+01 5.90648e+01 -9.10142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51149e+04 -1.53267e+04 -1.26077e+05 3.09365e+04 -9.51402e+04 Temperature Pressure (bar) Constr. rmsd 2.95923e+02 -8.14197e+01 1.92514e-04 DD step 2702999 load imb.: force 18.6% Step Time Lambda 2703000 54060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04053e+03 1.20140e+04 3.46966e+01 6.67396e+01 -9.07058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46280e+04 -1.52616e+04 -1.25439e+05 3.19633e+04 -9.34761e+04 Temperature Pressure (bar) Constr. rmsd 3.05745e+02 -1.70454e+01 2.00053e-04 DD step 2703499 load imb.: force 20.5% Step Time Lambda 2703500 54070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93056e+03 1.25383e+04 3.31871e+01 7.78249e+01 -9.14545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51284e+04 -1.53515e+04 -1.26355e+05 3.15040e+04 -9.48505e+04 Temperature Pressure (bar) Constr. rmsd 3.01351e+02 -8.54068e+00 1.98716e-04 DD step 2703999 load imb.: force 20.9% Step Time Lambda 2704000 54080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85733e+03 1.19189e+04 3.43350e+01 4.76211e+01 -9.13282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38766e+04 -1.50636e+04 -1.25410e+05 3.14589e+04 -9.39513e+04 Temperature Pressure (bar) Constr. rmsd 3.00920e+02 6.11588e+01 1.95283e-04 DD step 2704499 load imb.: force 18.8% Step Time Lambda 2704500 54090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12449e+03 1.23736e+04 3.37635e+01 5.69512e+01 -9.05502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51275e+04 -1.53253e+04 -1.25414e+05 3.16538e+04 -9.37605e+04 Temperature Pressure (bar) Constr. rmsd 3.02784e+02 2.34071e+00 2.01039e-04 DD step 2704999 load imb.: force 19.1% Step Time Lambda 2705000 54100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16582e+03 1.21882e+04 3.42000e+01 5.83058e+01 -9.14998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42532e+04 -1.52597e+04 -1.25566e+05 3.13912e+04 -9.41750e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 -6.64221e+01 1.94612e-04 DD step 2705499 load imb.: force 23.7% Step Time Lambda 2705500 54110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07164e+03 1.23545e+04 2.48625e+01 5.32472e+01 -9.07723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51101e+04 -1.52815e+04 -1.25660e+05 3.14274e+04 -9.42322e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 -4.27652e+01 1.85165e-04 DD step 2705999 load imb.: force 21.3% Step Time Lambda 2706000 54120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01193e+03 1.22357e+04 1.73639e+01 7.19143e+01 -9.08847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52669e+04 -1.52442e+04 -1.26059e+05 3.13718e+04 -9.46871e+04 Temperature Pressure (bar) Constr. rmsd 3.00086e+02 8.42072e+01 1.96452e-04 DD step 2706499 load imb.: force 21.3% Step Time Lambda 2706500 54130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98912e+03 1.23914e+04 2.25345e+01 8.19062e+01 -9.11036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48909e+04 -1.52890e+04 -1.25799e+05 3.16144e+04 -9.41842e+04 Temperature Pressure (bar) Constr. rmsd 3.02407e+02 -4.61227e+01 2.11566e-04 DD step 2706999 load imb.: force 21.7% Step Time Lambda 2707000 54140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89455e+03 1.22012e+04 3.14470e+01 5.61596e+01 -9.06456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48052e+04 -1.50804e+04 -1.25348e+05 3.18260e+04 -9.35218e+04 Temperature Pressure (bar) Constr. rmsd 3.04431e+02 6.17448e+00 1.93780e-04 DD step 2707499 load imb.: force 18.7% Step Time Lambda 2707500 54150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88680e+03 1.21634e+04 3.33033e+01 4.52488e+01 -9.11109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39795e+04 -1.51303e+04 -1.25092e+05 3.12104e+04 -9.38816e+04 Temperature Pressure (bar) Constr. rmsd 2.98543e+02 -1.17813e+02 1.88447e-04 DD step 2707999 load imb.: force 18.4% Step Time Lambda 2708000 54160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87100e+03 1.22556e+04 4.62869e+01 6.54222e+01 -9.13589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41633e+04 -1.50737e+04 -1.25358e+05 3.12377e+04 -9.41200e+04 Temperature Pressure (bar) Constr. rmsd 2.98804e+02 -6.02481e+01 1.91454e-04 DD step 2708499 load imb.: force 20.8% Step Time Lambda 2708500 54170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28861e+03 1.21340e+04 5.12027e+01 8.33353e+01 -9.16111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44400e+04 -1.52577e+04 -1.25752e+05 3.06760e+04 -9.50756e+04 Temperature Pressure (bar) Constr. rmsd 2.93430e+02 4.22541e+01 1.81456e-04 DD step 2708999 load imb.: force 20.6% Step Time Lambda 2709000 54180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21970e+03 1.21502e+04 2.92886e+01 7.71349e+01 -9.10607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49892e+04 -1.53072e+04 -1.25881e+05 3.09042e+04 -9.49766e+04 Temperature Pressure (bar) Constr. rmsd 2.95614e+02 -1.08410e+01 1.91344e-04 DD step 2709499 load imb.: force 19.7% Step Time Lambda 2709500 54190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15095e+03 1.23810e+04 2.99279e+01 5.85503e+01 -9.14456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47053e+04 -1.51831e+04 -1.25714e+05 3.11231e+04 -9.45904e+04 Temperature Pressure (bar) Constr. rmsd 2.97708e+02 -1.67223e+01 1.86452e-04 DD step 2709999 load imb.: force 18.6% Step Time Lambda 2710000 54200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08153e+03 1.22058e+04 2.40093e+01 4.85476e+01 -9.14711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48367e+04 -1.51262e+04 -1.26074e+05 3.17886e+04 -9.42855e+04 Temperature Pressure (bar) Constr. rmsd 3.04073e+02 -6.60971e+00 2.01787e-04 DD step 2710499 load imb.: force 23.2% Step Time Lambda 2710500 54210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92377e+03 1.24489e+04 2.81027e+01 5.45169e+01 -9.10016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55344e+04 -1.52458e+04 -1.26327e+05 3.11501e+04 -9.51765e+04 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 1.23319e+01 1.95901e-04 DD step 2710999 load imb.: force 21.3% Step Time Lambda 2711000 54220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09442e+03 1.23653e+04 2.26302e+01 5.91381e+01 -9.11382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51887e+04 -1.54045e+04 -1.26190e+05 3.12294e+04 -9.49606e+04 Temperature Pressure (bar) Constr. rmsd 2.98724e+02 -3.57779e+00 1.81900e-04 DD step 2711499 load imb.: force 17.3% Step Time Lambda 2711500 54230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26909e+03 1.20956e+04 2.54814e+01 5.67148e+01 -9.07701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42760e+04 -1.51401e+04 -1.24739e+05 3.15227e+04 -9.32167e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 3.46507e+01 1.86432e-04 DD step 2711999 load imb.: force 21.0% Step Time Lambda 2712000 54240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06035e+03 1.20658e+04 2.93468e+01 4.94491e+01 -9.13820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45743e+04 -1.51434e+04 -1.25895e+05 3.11354e+04 -9.47594e+04 Temperature Pressure (bar) Constr. rmsd 2.97825e+02 -3.32140e+01 1.94569e-04 DD step 2712499 load imb.: force 22.8% Step Time Lambda 2712500 54250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03264e+03 1.23479e+04 2.55146e+01 5.55088e+01 -9.09200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55122e+04 -1.51506e+04 -1.26121e+05 3.14277e+04 -9.46936e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 3.25193e+00 1.93809e-04 DD step 2712999 load imb.: force 18.3% Step Time Lambda 2713000 54260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07232e+03 1.23616e+04 2.79145e+01 4.91266e+01 -9.13554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49620e+04 -1.51865e+04 -1.25993e+05 3.10880e+04 -9.49049e+04 Temperature Pressure (bar) Constr. rmsd 2.97372e+02 1.33999e+01 1.97963e-04 DD step 2713499 load imb.: force 19.1% Step Time Lambda 2713500 54270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14097e+03 1.22846e+04 2.20163e+01 5.18242e+01 -9.15840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51055e+04 -1.52910e+04 -1.26481e+05 3.09675e+04 -9.55135e+04 Temperature Pressure (bar) Constr. rmsd 2.96220e+02 -5.88260e+01 1.97381e-04 DD step 2713999 load imb.: force 24.7% Step Time Lambda 2714000 54280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19851e+03 1.23535e+04 2.67048e+01 4.34477e+01 -9.10642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49068e+04 -1.53831e+04 -1.25732e+05 3.12353e+04 -9.44966e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 2.03221e+01 2.02249e-04 DD step 2714499 load imb.: force 18.2% Step Time Lambda 2714500 54290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97964e+03 1.21959e+04 2.59460e+01 8.15459e+01 -9.07868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47663e+04 -1.52046e+04 -1.25475e+05 3.18059e+04 -9.36687e+04 Temperature Pressure (bar) Constr. rmsd 3.04239e+02 -8.11701e+01 1.96583e-04 DD step 2714999 load imb.: force 21.7% Step Time Lambda 2715000 54300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07877e+03 1.24492e+04 2.72695e+01 5.71687e+01 -9.13722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49560e+04 -1.53863e+04 -1.26102e+05 3.10384e+04 -9.50637e+04 Temperature Pressure (bar) Constr. rmsd 2.96897e+02 2.86565e-01 1.85717e-04 DD step 2715499 load imb.: force 20.4% Step Time Lambda 2715500 54310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92307e+03 1.22121e+04 2.57020e+01 5.12285e+01 -9.10826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41716e+04 -1.50953e+04 -1.25137e+05 3.13887e+04 -9.37487e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 -3.72056e+01 2.01208e-04 DD step 2715999 load imb.: force 19.2% Step Time Lambda 2716000 54320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88216e+03 1.24137e+04 3.09921e+01 5.43151e+01 -9.11465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50185e+04 -1.52769e+04 -1.26061e+05 3.13690e+04 -9.46916e+04 Temperature Pressure (bar) Constr. rmsd 3.00060e+02 1.79022e+01 1.97515e-04 DD step 2716499 load imb.: force 16.8% Step Time Lambda 2716500 54330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11760e+03 1.22272e+04 2.83116e+01 5.71971e+01 -9.13743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53356e+04 -1.53607e+04 -1.26640e+05 3.16216e+04 -9.50186e+04 Temperature Pressure (bar) Constr. rmsd 3.02476e+02 6.13816e+01 1.94084e-04 DD step 2716999 load imb.: force 21.3% Step Time Lambda 2717000 54340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99216e+03 1.21140e+04 2.90391e+01 6.39151e+01 -9.09141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46194e+04 -1.51772e+04 -1.25512e+05 3.11569e+04 -9.43546e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 -3.38222e+01 1.86418e-04 DD step 2717499 load imb.: force 19.8% Step Time Lambda 2717500 54350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17064e+03 1.23556e+04 3.26853e+01 4.72263e+01 -9.06188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49693e+04 -1.54150e+04 -1.25397e+05 3.15906e+04 -9.38065e+04 Temperature Pressure (bar) Constr. rmsd 3.02179e+02 3.07695e+01 1.94786e-04 DD step 2717999 load imb.: force 17.7% Step Time Lambda 2718000 54360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10247e+03 1.20391e+04 4.40233e+01 5.83318e+01 -9.13490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41513e+04 -1.52139e+04 -1.25470e+05 3.08751e+04 -9.45952e+04 Temperature Pressure (bar) Constr. rmsd 2.95336e+02 -3.58902e+01 2.00837e-04 DD step 2718499 load imb.: force 18.5% Step Time Lambda 2718500 54370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07236e+03 1.21887e+04 3.81271e+01 5.17585e+01 -9.03765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47646e+04 -1.52687e+04 -1.25059e+05 3.10202e+04 -9.40386e+04 Temperature Pressure (bar) Constr. rmsd 2.96724e+02 -2.05828e+01 1.91304e-04 DD step 2718999 load imb.: force 21.6% Step Time Lambda 2719000 54380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92947e+03 1.20072e+04 1.93455e+01 6.02839e+01 -9.07801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47081e+04 -1.51296e+04 -1.25602e+05 3.12876e+04 -9.43139e+04 Temperature Pressure (bar) Constr. rmsd 2.99281e+02 1.43313e+01 1.90731e-04 DD step 2719499 load imb.: force 16.9% Step Time Lambda 2719500 54390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18837e+03 1.24122e+04 3.79614e+01 5.50687e+01 -9.17419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50163e+04 -1.54505e+04 -1.26515e+05 3.15868e+04 -9.49283e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 -1.54344e+01 1.93640e-04 DD step 2719999 load imb.: force 17.9% Step Time Lambda 2720000 54400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88029e+03 1.23052e+04 2.80689e+01 5.86997e+01 -9.11933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48889e+04 -1.51391e+04 -1.25949e+05 3.14203e+04 -9.45287e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 -2.47064e+00 1.95145e-04 DD step 2720499 load imb.: force 18.5% Step Time Lambda 2720500 54410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08570e+03 1.24366e+04 2.35966e+01 5.68232e+01 -9.07347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56024e+04 -1.53193e+04 -1.26054e+05 3.16124e+04 -9.44413e+04 Temperature Pressure (bar) Constr. rmsd 3.02388e+02 -1.95098e+01 1.94657e-04 DD step 2720999 load imb.: force 22.6% Step Time Lambda 2721000 54420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02286e+03 1.23441e+04 3.42202e+01 5.67994e+01 -9.11796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55704e+04 -1.52899e+04 -1.26582e+05 3.15277e+04 -9.50542e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 -1.26734e+01 2.07817e-04 DD step 2721499 load imb.: force 22.2% Step Time Lambda 2721500 54430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05621e+03 1.21883e+04 4.96040e+01 6.65608e+01 -9.16711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45719e+04 -1.51875e+04 -1.26070e+05 3.12825e+04 -9.47873e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 1.93156e+01 1.85882e-04 DD step 2721999 load imb.: force 18.6% Step Time Lambda 2722000 54440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16438e+03 1.21891e+04 5.84940e+01 6.87859e+01 -9.05651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52521e+04 -1.52949e+04 -1.25631e+05 3.16259e+04 -9.40056e+04 Temperature Pressure (bar) Constr. rmsd 3.02517e+02 -5.62288e+00 1.94638e-04 DD step 2722499 load imb.: force 22.1% Step Time Lambda 2722500 54450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14394e+03 1.22511e+04 3.71812e+01 8.04187e+01 -9.07640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51154e+04 -1.53371e+04 -1.25704e+05 3.12713e+04 -9.44326e+04 Temperature Pressure (bar) Constr. rmsd 2.99125e+02 4.09000e+01 1.90716e-04 DD step 2722999 load imb.: force 21.3% Step Time Lambda 2723000 54460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08972e+03 1.21646e+04 2.58751e+01 5.19957e+01 -9.09125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47065e+04 -1.52121e+04 -1.25499e+05 3.09047e+04 -9.45942e+04 Temperature Pressure (bar) Constr. rmsd 2.95619e+02 7.54471e+01 2.01890e-04 DD step 2723499 load imb.: force 19.1% Step Time Lambda 2723500 54470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14291e+03 1.22933e+04 4.45913e+01 8.94298e+01 -9.08223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51496e+04 -1.53305e+04 -1.25732e+05 3.16517e+04 -9.40805e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 3.38745e+01 1.95298e-04 DD step 2723999 load imb.: force 19.7% Step Time Lambda 2724000 54480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26938e+03 1.21200e+04 2.55054e+01 7.03711e+01 -9.13338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44626e+04 -1.52205e+04 -1.25532e+05 3.16614e+04 -9.38702e+04 Temperature Pressure (bar) Constr. rmsd 3.02857e+02 -5.71975e+01 1.91082e-04 DD step 2724499 load imb.: force 18.6% Step Time Lambda 2724500 54490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18106e+03 1.22624e+04 3.09378e+01 6.62702e+01 -9.12235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46249e+04 -1.53551e+04 -1.25663e+05 3.10167e+04 -9.46462e+04 Temperature Pressure (bar) Constr. rmsd 2.96689e+02 -4.12557e+01 1.94723e-04 DD step 2724999 load imb.: force 18.0% Step Time Lambda 2725000 54500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13254e+03 1.22115e+04 2.66923e+01 6.51896e+01 -9.09607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48642e+04 -1.51911e+04 -1.25580e+05 3.12004e+04 -9.43797e+04 Temperature Pressure (bar) Constr. rmsd 2.98447e+02 8.03184e+01 1.99985e-04 DD step 2725499 load imb.: force 18.1% Step Time Lambda 2725500 54510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90102e+03 1.22682e+04 1.34387e+01 4.75864e+01 -9.11853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45784e+04 -1.51657e+04 -1.25699e+05 3.16056e+04 -9.40935e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 5.33906e+01 1.96875e-04 DD step 2725999 load imb.: force 21.0% Step Time Lambda 2726000 54520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02869e+03 1.20028e+04 2.18886e+01 6.40093e+01 -9.18815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37165e+04 -1.50216e+04 -1.25502e+05 3.12947e+04 -9.42076e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 4.23971e+00 1.86719e-04 DD step 2726499 load imb.: force 19.9% Step Time Lambda 2726500 54530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92444e+03 1.21620e+04 1.70226e+01 6.07614e+01 -9.14903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50178e+04 -1.51614e+04 -1.26505e+05 3.10557e+04 -9.54495e+04 Temperature Pressure (bar) Constr. rmsd 2.97063e+02 3.83138e+01 1.98079e-04 DD step 2726999 load imb.: force 18.8% Step Time Lambda 2727000 54540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09110e+03 1.23001e+04 3.39864e+01 4.86243e+01 -9.18002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48657e+04 -1.52587e+04 -1.26451e+05 3.09851e+04 -9.54658e+04 Temperature Pressure (bar) Constr. rmsd 2.96387e+02 -7.23160e+01 1.91030e-04 DD step 2727499 load imb.: force 20.3% Step Time Lambda 2727500 54550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03280e+03 1.23374e+04 2.14683e+01 7.71368e+01 -9.09269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55018e+04 -1.53328e+04 -1.26293e+05 3.17988e+04 -9.44938e+04 Temperature Pressure (bar) Constr. rmsd 3.04171e+02 2.47540e+01 1.97364e-04 DD step 2727999 load imb.: force 19.0% Step Time Lambda 2728000 54560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98535e+03 1.23958e+04 3.08845e+01 6.56329e+01 -9.08034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48835e+04 -1.52980e+04 -1.25507e+05 3.13047e+04 -9.42025e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 -1.08110e+01 1.87582e-04 DD step 2728499 load imb.: force 21.2% Step Time Lambda 2728500 54570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06412e+03 1.23870e+04 2.12506e+01 5.98161e+01 -9.10005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46836e+04 -1.52637e+04 -1.25416e+05 3.18972e+04 -9.35184e+04 Temperature Pressure (bar) Constr. rmsd 3.05112e+02 -4.83559e+01 1.92670e-04 DD step 2728999 load imb.: force 20.8% Step Time Lambda 2729000 54580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13865e+03 1.21805e+04 2.87098e+01 5.13535e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39506e+04 -1.52206e+04 -1.25068e+05 3.15408e+04 -9.35272e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 -1.02478e+02 1.95941e-04 DD step 2729499 load imb.: force 19.9% Step Time Lambda 2729500 54590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05012e+03 1.22458e+04 2.97601e+01 5.21096e+01 -9.09338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46240e+04 -1.52357e+04 -1.25416e+05 3.18658e+04 -9.35499e+04 Temperature Pressure (bar) Constr. rmsd 3.04812e+02 -4.50833e+01 2.11659e-04 DD step 2729999 load imb.: force 20.2% Step Time Lambda 2730000 54600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00380e+03 1.24092e+04 3.23636e+01 6.98375e+01 -9.14414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.53512e+04 -1.26076e+05 3.13955e+04 -9.46808e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 -7.92320e+00 1.89144e-04 DD step 2730499 load imb.: force 19.2% Step Time Lambda 2730500 54610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19900e+03 1.22739e+04 2.77605e+01 5.70300e+01 -9.08771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47436e+04 -1.54379e+04 -1.25501e+05 3.14873e+04 -9.40136e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 4.08256e+01 2.02560e-04 DD step 2730999 load imb.: force 21.7% Step Time Lambda 2731000 54620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16666e+03 1.22629e+04 5.96069e+01 6.36997e+01 -9.13296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46959e+04 -1.52818e+04 -1.25754e+05 3.16456e+04 -9.41088e+04 Temperature Pressure (bar) Constr. rmsd 3.02706e+02 9.78447e+01 1.90467e-04 DD step 2731499 load imb.: force 23.5% Step Time Lambda 2731500 54630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00421e+03 1.23866e+04 1.97891e+01 4.84333e+01 -9.12675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55331e+04 -1.54147e+04 -1.26756e+05 3.16354e+04 -9.51209e+04 Temperature Pressure (bar) Constr. rmsd 3.02608e+02 8.30983e+01 1.99356e-04 DD step 2731999 load imb.: force 22.8% Step Time Lambda 2732000 54640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02995e+03 1.22605e+04 2.88913e+01 7.00348e+01 -9.19343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52912e+04 -1.52035e+04 -1.27040e+05 3.11289e+04 -9.59108e+04 Temperature Pressure (bar) Constr. rmsd 2.97763e+02 9.03206e+01 1.95819e-04 DD step 2732499 load imb.: force 19.0% Step Time Lambda 2732500 54650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96326e+03 1.22942e+04 3.90135e+01 5.33686e+01 -9.08544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50354e+04 -1.52156e+04 -1.25756e+05 3.13049e+04 -9.44508e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 1.48152e+01 2.04253e-04 DD step 2732999 load imb.: force 22.1% Step Time Lambda 2733000 54660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02681e+03 1.24816e+04 4.52528e+01 6.66383e+01 -9.10943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50765e+04 -1.54097e+04 -1.25960e+05 3.12238e+04 -9.47364e+04 Temperature Pressure (bar) Constr. rmsd 2.98671e+02 -1.29240e+02 2.03045e-04 DD step 2733499 load imb.: force 18.8% Step Time Lambda 2733500 54670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04028e+03 1.22587e+04 2.95581e+01 6.26484e+01 -9.10346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48496e+04 -1.52658e+04 -1.25759e+05 3.14391e+04 -9.43197e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 5.50890e+00 1.96705e-04 DD step 2733999 load imb.: force 20.4% Step Time Lambda 2734000 54680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22343e+03 1.23464e+04 2.44408e+01 6.58377e+01 -9.08201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48126e+04 -1.53879e+04 -1.25361e+05 3.19034e+04 -9.34571e+04 Temperature Pressure (bar) Constr. rmsd 3.05172e+02 -7.90464e+01 1.94496e-04 DD step 2734499 load imb.: force 19.0% Step Time Lambda 2734500 54690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14161e+03 1.23576e+04 2.43359e+01 5.85836e+01 -9.05326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52040e+04 -1.53889e+04 -1.25543e+05 3.14356e+04 -9.41076e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 -1.06315e+02 2.02448e-04 DD step 2734999 load imb.: force 18.1% Step Time Lambda 2735000 54700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00108e+03 1.21903e+04 2.71904e+01 5.38644e+01 -9.08564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43892e+04 -1.52139e+04 -1.25187e+05 3.16953e+04 -9.34918e+04 Temperature Pressure (bar) Constr. rmsd 3.03181e+02 6.21711e+01 1.97244e-04 DD step 2735499 load imb.: force 23.6% Step Time Lambda 2735500 54710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11725e+03 1.22621e+04 4.56120e+01 6.46498e+01 -9.08420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45969e+04 -1.52275e+04 -1.25177e+05 3.16645e+04 -9.35122e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 4.33801e+01 2.04010e-04 DD step 2735999 load imb.: force 19.0% Step Time Lambda 2736000 54720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27011e+03 1.19986e+04 3.89621e+01 7.89052e+01 -9.06357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50098e+04 -1.53858e+04 -1.25645e+05 3.15823e+04 -9.40624e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 2.48696e+01 1.97585e-04 DD step 2736499 load imb.: force 20.3% Step Time Lambda 2736500 54730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06335e+03 1.18863e+04 3.53056e+01 5.12103e+01 -9.16558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44459e+04 -1.51423e+04 -1.26208e+05 3.14672e+04 -9.47407e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 -2.81797e+01 1.85057e-04 DD step 2736999 load imb.: force 19.6% Step Time Lambda 2737000 54740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83339e+03 1.22454e+04 4.30157e+01 6.17340e+01 -9.09540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45972e+04 -1.51915e+04 -1.25559e+05 3.10793e+04 -9.44798e+04 Temperature Pressure (bar) Constr. rmsd 2.97288e+02 -7.09569e+01 1.83201e-04 DD step 2737499 load imb.: force 19.2% Step Time Lambda 2737500 54750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19143e+03 1.22403e+04 2.60285e+01 5.95767e+01 -9.14748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52990e+04 -1.53240e+04 -1.26581e+05 3.18077e+04 -9.47728e+04 Temperature Pressure (bar) Constr. rmsd 3.04256e+02 7.60110e+01 1.89237e-04 DD step 2737999 load imb.: force 20.7% Step Time Lambda 2738000 54760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12139e+03 1.21800e+04 3.19544e+01 7.47977e+01 -9.08397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48922e+04 -1.51601e+04 -1.25484e+05 3.15302e+04 -9.39536e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 5.13342e+01 1.94400e-04 DD step 2738499 load imb.: force 19.1% Step Time Lambda 2738500 54770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25078e+03 1.21857e+04 3.62935e+01 5.74035e+01 -9.10626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51838e+04 -1.53890e+04 -1.26105e+05 3.11442e+04 -9.49611e+04 Temperature Pressure (bar) Constr. rmsd 2.97909e+02 -1.35576e+01 1.79433e-04 DD step 2738999 load imb.: force 22.4% Step Time Lambda 2739000 54780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22257e+03 1.23644e+04 3.69009e+01 5.77665e+01 -9.15010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47064e+04 -1.53644e+04 -1.25890e+05 3.12361e+04 -9.46541e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 -1.26844e+01 1.96353e-04 DD step 2739499 load imb.: force 19.8% Step Time Lambda 2739500 54790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39415e+03 1.22783e+04 3.34973e+01 5.85453e+01 -9.15033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52065e+04 -1.52980e+04 -1.26243e+05 3.17106e+04 -9.45327e+04 Temperature Pressure (bar) Constr. rmsd 3.03327e+02 7.87349e+00 1.95854e-04 DD step 2739999 load imb.: force 21.3% Step Time Lambda 2740000 54800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16978e+03 1.24312e+04 2.54623e+01 5.86044e+01 -9.11479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47337e+04 -1.52922e+04 -1.25489e+05 3.14228e+04 -9.40658e+04 Temperature Pressure (bar) Constr. rmsd 3.00574e+02 4.14388e+01 2.07941e-04 DD step 2740499 load imb.: force 19.6% Step Time Lambda 2740500 54810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10972e+03 1.22202e+04 2.87156e+01 6.31226e+01 -9.08725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56832e+04 -1.52847e+04 -1.26419e+05 3.14951e+04 -9.49236e+04 Temperature Pressure (bar) Constr. rmsd 3.01266e+02 5.17702e+00 1.94836e-04 DD step 2740999 load imb.: force 21.2% Step Time Lambda 2741000 54820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20187e+03 1.24151e+04 3.72386e+01 6.05898e+01 -9.13586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49425e+04 -1.54003e+04 -1.25987e+05 3.10439e+04 -9.49427e+04 Temperature Pressure (bar) Constr. rmsd 2.96950e+02 -9.35718e+00 1.86659e-04 DD step 2741499 load imb.: force 19.0% Step Time Lambda 2741500 54830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13442e+03 1.22139e+04 2.98688e+01 6.21187e+01 -9.13085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44757e+04 -1.51667e+04 -1.25511e+05 3.22021e+04 -9.33085e+04 Temperature Pressure (bar) Constr. rmsd 3.08029e+02 -1.28787e+01 2.02582e-04 DD step 2741999 load imb.: force 19.9% Step Time Lambda 2742000 54840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07064e+03 1.19491e+04 2.29572e+01 7.49729e+01 -9.12276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44722e+04 -1.51638e+04 -1.25746e+05 3.13781e+04 -9.43678e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 5.35530e+01 1.89579e-04 DD step 2742499 load imb.: force 17.2% Step Time Lambda 2742500 54850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94102e+03 1.23789e+04 4.21012e+01 6.58509e+01 -9.11315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50398e+04 -1.53732e+04 -1.26117e+05 3.13709e+04 -9.47458e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 -8.48464e+01 1.90282e-04 DD step 2742999 load imb.: force 20.0% Step Time Lambda 2743000 54860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11302e+03 1.21903e+04 4.33204e+01 6.65227e+01 -9.13178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50153e+04 -1.52725e+04 -1.26193e+05 3.08299e+04 -9.53627e+04 Temperature Pressure (bar) Constr. rmsd 2.94903e+02 4.52690e+01 2.00761e-04 DD step 2743499 load imb.: force 19.4% Step Time Lambda 2743500 54870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16181e+03 1.23796e+04 4.57998e+01 7.56729e+01 -9.16772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56050e+04 -1.53387e+04 -1.26958e+05 3.18129e+04 -9.51451e+04 Temperature Pressure (bar) Constr. rmsd 3.04306e+02 -5.52546e+01 2.01149e-04 DD step 2743999 load imb.: force 20.3% Step Time Lambda 2744000 54880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11553e+03 1.24049e+04 2.93526e+01 6.95211e+01 -9.13552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53089e+04 -1.54010e+04 -1.26446e+05 3.13374e+04 -9.51085e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 8.64411e+00 1.94218e-04 DD step 2744499 load imb.: force 17.2% Step Time Lambda 2744500 54890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91772e+03 1.22102e+04 3.56088e+01 7.62916e+01 -9.13347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44166e+04 -1.52607e+04 -1.25772e+05 3.13694e+04 -9.44028e+04 Temperature Pressure (bar) Constr. rmsd 3.00063e+02 -5.13134e+01 1.86185e-04 DD step 2744999 load imb.: force 18.5% Step Time Lambda 2745000 54900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82565e+03 1.20523e+04 1.86164e+01 7.11863e+01 -9.11606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46439e+04 -1.51477e+04 -1.25984e+05 3.12250e+04 -9.47595e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 -1.35537e+01 1.98056e-04 DD step 2745499 load imb.: force 17.4% Step Time Lambda 2745500 54910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07583e+03 1.20084e+04 3.01820e+01 4.60226e+01 -9.07181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47802e+04 -1.53354e+04 -1.25673e+05 3.14117e+04 -9.42616e+04 Temperature Pressure (bar) Constr. rmsd 3.00468e+02 -7.10891e+00 2.03675e-04 DD step 2745999 load imb.: force 17.8% Step Time Lambda 2746000 54920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89756e+03 1.23701e+04 3.89157e+01 8.27559e+01 -9.12516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48707e+04 -1.53409e+04 -1.26074e+05 3.12544e+04 -9.48194e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 -7.54835e+01 2.02015e-04 DD step 2746499 load imb.: force 18.9% Step Time Lambda 2746500 54930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94528e+03 1.21822e+04 2.44833e+01 7.02360e+01 -9.07990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50932e+04 -1.52836e+04 -1.25954e+05 3.14297e+04 -9.45239e+04 Temperature Pressure (bar) Constr. rmsd 3.00640e+02 -4.45806e+00 2.10314e-04 DD step 2746999 load imb.: force 18.6% Step Time Lambda 2747000 54940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08200e+03 1.22887e+04 2.35362e+01 5.36709e+01 -9.09083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54635e+04 -1.52277e+04 -1.26152e+05 3.15983e+04 -9.45532e+04 Temperature Pressure (bar) Constr. rmsd 3.02253e+02 1.26411e+02 1.97911e-04 DD step 2747499 load imb.: force 25.9% Step Time Lambda 2747500 54950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82803e+03 1.23368e+04 3.04053e+01 5.25776e+01 -9.11715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52997e+04 -1.53741e+04 -1.26597e+05 3.09534e+04 -9.56440e+04 Temperature Pressure (bar) Constr. rmsd 2.96085e+02 -1.34211e+02 1.90669e-04 DD step 2747999 load imb.: force 21.7% Step Time Lambda 2748000 54960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93863e+03 1.24215e+04 3.83577e+01 5.51597e+01 -9.14656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45322e+04 -1.52442e+04 -1.25788e+05 3.13637e+04 -9.44247e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -1.06301e+02 1.89066e-04 DD step 2748499 load imb.: force 17.9% Step Time Lambda 2748500 54970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05776e+03 1.23757e+04 2.62995e+01 5.95592e+01 -9.07081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53914e+04 -1.53469e+04 -1.25927e+05 3.12959e+04 -9.46311e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 4.60085e+01 1.96485e-04 DD step 2748999 load imb.: force 21.9% Step Time Lambda 2749000 54980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20414e+03 1.24498e+04 3.26245e+01 4.83168e+01 -9.10988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47985e+04 -1.52370e+04 -1.25399e+05 3.13779e+04 -9.40215e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 -5.80110e+01 1.99760e-04 DD step 2749499 load imb.: force 19.5% Step Time Lambda 2749500 54990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17326e+03 1.21841e+04 3.01048e+01 6.60690e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49943e+04 -1.51912e+04 -1.26099e+05 3.16121e+04 -9.44870e+04 Temperature Pressure (bar) Constr. rmsd 3.02385e+02 8.85341e+01 1.99238e-04 DD step 2749999 load imb.: force 20.0% Step Time Lambda 2750000 55000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20506e+03 1.22539e+04 1.78612e+01 5.86883e+01 -9.11253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53426e+04 -1.51726e+04 -1.26105e+05 3.12399e+04 -9.48650e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 -5.14388e+01 1.84048e-04 DD step 2750499 load imb.: force 20.3% Step Time Lambda 2750500 55010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78758e+03 1.21334e+04 3.15745e+01 4.27808e+01 -9.12755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45520e+04 -1.50574e+04 -1.25890e+05 3.11891e+04 -9.47005e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 2.08881e+01 1.84909e-04 DD step 2750999 load imb.: force 21.6% Step Time Lambda 2751000 55020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00573e+03 1.21771e+04 2.94720e+01 7.79734e+01 -9.08830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56073e+04 -1.52042e+04 -1.26404e+05 3.14595e+04 -9.49448e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 5.84266e+01 1.94249e-04 DD step 2751499 load imb.: force 19.3% Step Time Lambda 2751500 55030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98611e+03 1.24314e+04 2.28133e+01 5.45791e+01 -9.12434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49386e+04 -1.52452e+04 -1.25932e+05 3.08035e+04 -9.51286e+04 Temperature Pressure (bar) Constr. rmsd 2.94651e+02 -2.00468e+01 2.05496e-04 DD step 2751999 load imb.: force 20.8% Step Time Lambda 2752000 55040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97948e+03 1.20613e+04 2.71037e+01 5.54616e+01 -9.08737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46402e+04 -1.51018e+04 -1.25492e+05 3.11371e+04 -9.43552e+04 Temperature Pressure (bar) Constr. rmsd 2.97842e+02 9.09154e+01 2.20839e-04 DD step 2752499 load imb.: force 19.2% Step Time Lambda 2752500 55050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03130e+03 1.22679e+04 2.51874e+01 5.25641e+01 -9.13212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45481e+04 -1.53146e+04 -1.25807e+05 3.17484e+04 -9.40585e+04 Temperature Pressure (bar) Constr. rmsd 3.03689e+02 -1.41026e+01 1.95460e-04 DD step 2752999 load imb.: force 16.8% Step Time Lambda 2753000 55060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07449e+03 1.22990e+04 3.31910e+01 5.78477e+01 -9.12545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50460e+04 -1.52510e+04 -1.26087e+05 3.14745e+04 -9.46125e+04 Temperature Pressure (bar) Constr. rmsd 3.01069e+02 3.62623e+01 1.91326e-04 DD step 2753499 load imb.: force 16.8% Step Time Lambda 2753500 55070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31578e+03 1.21482e+04 2.98883e+01 6.80347e+01 -9.17917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44585e+04 -1.52149e+04 -1.25903e+05 3.11932e+04 -9.47099e+04 Temperature Pressure (bar) Constr. rmsd 2.98378e+02 2.00199e+01 2.04802e-04 DD step 2753999 load imb.: force 22.0% Step Time Lambda 2754000 55080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19723e+03 1.22324e+04 3.52336e+01 7.12412e+01 -9.18629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49428e+04 -1.52963e+04 -1.26566e+05 3.13440e+04 -9.52220e+04 Temperature Pressure (bar) Constr. rmsd 2.99821e+02 8.74970e+01 2.01774e-04 DD step 2754499 load imb.: force 19.5% Step Time Lambda 2754500 55090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06284e+03 1.21659e+04 4.17145e+01 6.73844e+01 -9.15543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50918e+04 -1.52516e+04 -1.26560e+05 3.13478e+04 -9.52120e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 1.09277e+02 1.90441e-04 DD step 2754999 load imb.: force 18.8% Step Time Lambda 2755000 55100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02543e+03 1.20656e+04 3.71706e+01 5.22562e+01 -9.14304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45072e+04 -1.51596e+04 -1.25917e+05 3.15224e+04 -9.43943e+04 Temperature Pressure (bar) Constr. rmsd 3.01528e+02 8.28194e+01 1.95003e-04 DD step 2755499 load imb.: force 22.8% Step Time Lambda 2755500 55110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96850e+03 1.22440e+04 3.69701e+01 5.15785e+01 -9.11114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46065e+04 -1.51105e+04 -1.25527e+05 3.15830e+04 -9.39443e+04 Temperature Pressure (bar) Constr. rmsd 3.02107e+02 4.96860e+01 1.96107e-04 DD step 2755999 load imb.: force 20.0% Step Time Lambda 2756000 55120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84155e+03 1.22201e+04 3.38637e+01 5.30553e+01 -9.15827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44624e+04 -1.51493e+04 -1.26046e+05 3.13968e+04 -9.46490e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 -1.76381e+02 1.95470e-04 DD step 2756499 load imb.: force 18.2% Step Time Lambda 2756500 55130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03652e+03 1.22276e+04 4.74904e+01 4.50961e+01 -9.10547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46420e+04 -1.52362e+04 -1.25576e+05 3.16068e+04 -9.39693e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 3.81327e+01 2.15029e-04 DD step 2756999 load imb.: force 20.2% Step Time Lambda 2757000 55140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96780e+03 1.22177e+04 2.23141e+01 6.19311e+01 -9.09973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45973e+04 -1.51822e+04 -1.25507e+05 3.14721e+04 -9.40351e+04 Temperature Pressure (bar) Constr. rmsd 3.01046e+02 -1.01566e+02 1.99481e-04 DD step 2757499 load imb.: force 21.1% Step Time Lambda 2757500 55150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21089e+03 1.20845e+04 2.19758e+01 6.53645e+01 -9.16362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42030e+04 -1.51865e+04 -1.25643e+05 3.06965e+04 -9.49464e+04 Temperature Pressure (bar) Constr. rmsd 2.93627e+02 8.10267e+01 1.96640e-04 DD step 2757999 load imb.: force 19.8% Step Time Lambda 2758000 55160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05717e+03 1.20767e+04 4.35482e+01 7.40694e+01 -9.19076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48228e+04 -1.51388e+04 -1.26618e+05 3.13274e+04 -9.52902e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 -4.31273e+01 1.85956e-04 DD step 2758499 load imb.: force 20.2% Step Time Lambda 2758500 55170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00582e+03 1.22804e+04 2.46771e+01 4.50917e+01 -9.07163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48282e+04 -1.52426e+04 -1.25431e+05 3.13726e+04 -9.40585e+04 Temperature Pressure (bar) Constr. rmsd 3.00094e+02 -2.49474e+01 2.03143e-04 DD step 2758999 load imb.: force 19.9% Step Time Lambda 2759000 55180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14558e+03 1.21612e+04 3.00586e+01 6.93725e+01 -9.09518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55508e+04 -1.52609e+04 -1.26357e+05 3.13675e+04 -9.49897e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 5.43967e+01 2.05514e-04 DD step 2759499 load imb.: force 18.4% Step Time Lambda 2759500 55190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10161e+03 1.22058e+04 3.05446e+01 6.53153e+01 -9.13679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56655e+04 -1.53714e+04 -1.27001e+05 3.14562e+04 -9.55453e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 7.44880e+01 1.96937e-04 DD step 2759999 load imb.: force 19.3% Step Time Lambda 2760000 55200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04144e+03 1.22597e+04 3.98715e+01 5.13384e+01 -9.19831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51831e+04 -1.52381e+04 -1.27012e+05 3.14708e+04 -9.55412e+04 Temperature Pressure (bar) Constr. rmsd 3.01033e+02 -1.49620e+01 1.95074e-04 DD step 2760499 load imb.: force 17.8% Step Time Lambda 2760500 55210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23957e+03 1.22408e+04 2.62851e+01 4.89152e+01 -9.09628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48562e+04 -1.52855e+04 -1.25549e+05 3.12761e+04 -9.42728e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 -6.29691e+01 2.03726e-04 DD step 2760999 load imb.: force 18.9% Step Time Lambda 2761000 55220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16821e+03 1.22681e+04 3.53087e+01 6.44319e+01 -9.10048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50816e+04 -1.53241e+04 -1.25874e+05 3.19250e+04 -9.39494e+04 Temperature Pressure (bar) Constr. rmsd 3.05378e+02 7.20473e+01 1.91136e-04 DD step 2761499 load imb.: force 17.2% Step Time Lambda 2761500 55230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86686e+03 1.22669e+04 4.67994e+01 7.37178e+01 -9.09828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49688e+04 -1.51251e+04 -1.25822e+05 3.16131e+04 -9.42093e+04 Temperature Pressure (bar) Constr. rmsd 3.02395e+02 6.19228e+01 1.98136e-04 DD step 2761999 load imb.: force 17.9% Step Time Lambda 2762000 55240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06272e+03 1.22740e+04 3.28760e+01 6.18604e+01 -9.14374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50762e+04 -1.51494e+04 -1.26232e+05 3.14325e+04 -9.47991e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 -6.83282e+01 2.00386e-04 DD step 2762499 load imb.: force 18.3% Step Time Lambda 2762500 55250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13196e+03 1.23697e+04 3.29701e+01 4.92578e+01 -9.13712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48649e+04 -1.53615e+04 -1.26014e+05 3.15993e+04 -9.44145e+04 Temperature Pressure (bar) Constr. rmsd 3.02263e+02 -6.25818e+01 2.06851e-04 DD step 2762999 load imb.: force 20.8% Step Time Lambda 2763000 55260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98638e+03 1.20530e+04 2.33767e+01 4.25557e+01 -9.13635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46009e+04 -1.51216e+04 -1.25981e+05 3.11761e+04 -9.48047e+04 Temperature Pressure (bar) Constr. rmsd 2.98214e+02 6.73465e+01 2.00887e-04 DD step 2763499 load imb.: force 20.8% Step Time Lambda 2763500 55270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07258e+03 1.22570e+04 3.03970e+01 5.40471e+01 -9.13961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50929e+04 -1.54765e+04 -1.26552e+05 3.10590e+04 -9.54925e+04 Temperature Pressure (bar) Constr. rmsd 2.97094e+02 1.39503e+02 1.91365e-04 DD step 2763999 load imb.: force 18.7% Step Time Lambda 2764000 55280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88951e+03 1.22594e+04 4.07292e+01 5.27318e+01 -9.08633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57123e+04 -1.53889e+04 -1.26722e+05 3.14541e+04 -9.52680e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 5.45648e+01 1.94625e-04 DD step 2764499 load imb.: force 21.0% Step Time Lambda 2764500 55290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04183e+03 1.21710e+04 4.57179e+01 5.95022e+01 -9.15193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45380e+04 -1.51731e+04 -1.25912e+05 3.14974e+04 -9.44149e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 -6.62526e+01 2.00426e-04 DD step 2764999 load imb.: force 20.0% Step Time Lambda 2765000 55300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29773e+03 1.21099e+04 3.00159e+01 5.67082e+01 -9.12692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50901e+04 -1.52545e+04 -1.26119e+05 3.11032e+04 -9.50162e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 1.57438e+02 1.94323e-04 DD step 2765499 load imb.: force 21.4% Step Time Lambda 2765500 55310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25017e+03 1.22394e+04 3.91278e+01 6.88953e+01 -9.16931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50103e+04 -1.53887e+04 -1.26495e+05 3.14037e+04 -9.50908e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 -1.36635e+01 1.94851e-04 DD step 2765999 load imb.: force 18.3% Step Time Lambda 2766000 55320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29898e+03 1.21876e+04 6.07657e+01 6.15963e+01 -9.15503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48074e+04 -1.53116e+04 -1.26060e+05 3.16847e+04 -9.43757e+04 Temperature Pressure (bar) Constr. rmsd 3.03079e+02 -3.82614e+01 2.01327e-04 DD step 2766499 load imb.: force 16.7% Step Time Lambda 2766500 55330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30303e+03 1.21384e+04 2.48833e+01 6.77465e+01 -9.10802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51193e+04 -1.52841e+04 -1.25950e+05 3.13510e+04 -9.45987e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -2.54036e+01 2.04212e-04 DD step 2766999 load imb.: force 18.0% Step Time Lambda 2767000 55340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13488e+03 1.22018e+04 2.35075e+01 6.08146e+01 -9.12996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45882e+04 -1.52968e+04 -1.25764e+05 3.15615e+04 -9.42022e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 1.64847e+01 1.94004e-04 DD step 2767499 load imb.: force 16.7% Step Time Lambda 2767500 55350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00350e+03 1.21848e+04 4.96567e+01 4.51860e+01 -9.11319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48091e+04 -1.51770e+04 -1.25835e+05 3.17594e+04 -9.40753e+04 Temperature Pressure (bar) Constr. rmsd 3.03794e+02 -1.04043e+02 1.95075e-04 DD step 2767999 load imb.: force 18.3% Step Time Lambda 2768000 55360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02668e+03 1.22720e+04 2.49504e+01 5.46504e+01 -9.12046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45262e+04 -1.51173e+04 -1.25470e+05 3.11956e+04 -9.42743e+04 Temperature Pressure (bar) Constr. rmsd 2.98401e+02 -5.66219e+01 1.91641e-04 DD step 2768499 load imb.: force 19.6% Step Time Lambda 2768500 55370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98751e+03 1.22406e+04 3.52414e+01 5.49351e+01 -9.15870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48851e+04 -1.52434e+04 -1.26397e+05 3.10847e+04 -9.53125e+04 Temperature Pressure (bar) Constr. rmsd 2.97341e+02 -1.38440e+01 2.01885e-04 DD step 2768999 load imb.: force 19.4% Step Time Lambda 2769000 55380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31150e+03 1.23524e+04 2.56216e+01 5.93984e+01 -9.12791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52964e+04 -1.54059e+04 -1.26233e+05 3.10671e+04 -9.51654e+04 Temperature Pressure (bar) Constr. rmsd 2.97172e+02 2.44231e+01 2.03170e-04 DD step 2769499 load imb.: force 20.3% Step Time Lambda 2769500 55390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04112e+03 1.24077e+04 1.88714e+01 5.54487e+01 -9.08711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54776e+04 -1.53907e+04 -1.26216e+05 3.12082e+04 -9.50081e+04 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 3.14829e+01 1.85387e-04 DD step 2769999 load imb.: force 19.8% Step Time Lambda 2770000 55400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14856e+03 1.24236e+04 2.94744e+01 5.93234e+01 -9.11807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50492e+04 -1.53131e+04 -1.25882e+05 3.13222e+04 -9.45599e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 -7.07271e+00 2.11648e-04 DD step 2770499 load imb.: force 19.2% Step Time Lambda 2770500 55410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20761e+03 1.21829e+04 1.81120e+01 4.56584e+01 -9.07050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52205e+04 -1.51639e+04 -1.25635e+05 3.13363e+04 -9.42988e+04 Temperature Pressure (bar) Constr. rmsd 2.99747e+02 -2.84543e+01 2.01643e-04 DD step 2770999 load imb.: force 20.2% Step Time Lambda 2771000 55420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93173e+03 1.22736e+04 2.70340e+01 5.49083e+01 -9.10905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51217e+04 -1.52070e+04 -1.26132e+05 3.15053e+04 -9.46267e+04 Temperature Pressure (bar) Constr. rmsd 3.01364e+02 6.27868e+01 1.93384e-04 DD step 2771499 load imb.: force 22.7% Step Time Lambda 2771500 55430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18561e+03 1.22864e+04 4.36372e+01 4.99785e+01 -9.20531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50792e+04 -1.53707e+04 -1.26938e+05 3.12207e+04 -9.57168e+04 Temperature Pressure (bar) Constr. rmsd 2.98641e+02 -7.77553e+01 1.85872e-04 DD step 2771999 load imb.: force 20.2% Step Time Lambda 2772000 55440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98218e+03 1.21102e+04 3.94113e+01 7.46569e+01 -9.11508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48926e+04 -1.51472e+04 -1.25984e+05 3.10839e+04 -9.49003e+04 Temperature Pressure (bar) Constr. rmsd 2.97333e+02 -5.39135e+01 1.90288e-04 DD step 2772499 load imb.: force 17.4% Step Time Lambda 2772500 55450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12019e+03 1.22514e+04 2.88971e+01 4.45889e+01 -9.20160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42946e+04 -1.53516e+04 -1.26217e+05 3.10604e+04 -9.51567e+04 Temperature Pressure (bar) Constr. rmsd 2.97108e+02 5.92117e+01 2.01145e-04 DD step 2772999 load imb.: force 17.6% Step Time Lambda 2773000 55460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17067e+03 1.19966e+04 2.59671e+01 3.77465e+01 -9.13220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49283e+04 -1.52118e+04 -1.26231e+05 3.14721e+04 -9.47591e+04 Temperature Pressure (bar) Constr. rmsd 3.01046e+02 -4.93996e+01 2.02943e-04 DD step 2773499 load imb.: force 16.7% Step Time Lambda 2773500 55470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95227e+03 1.22511e+04 3.05375e+01 4.75544e+01 -9.14896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48056e+04 -1.51605e+04 -1.26174e+05 3.15722e+04 -9.46021e+04 Temperature Pressure (bar) Constr. rmsd 3.02004e+02 5.85784e+01 1.94836e-04 DD step 2773999 load imb.: force 18.9% Step Time Lambda 2774000 55480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04100e+03 1.21107e+04 1.69464e+01 4.94924e+01 -9.09971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45549e+04 -1.53205e+04 -1.25654e+05 3.08179e+04 -9.48366e+04 Temperature Pressure (bar) Constr. rmsd 2.94788e+02 2.25705e+00 1.94194e-04 DD step 2774499 load imb.: force 16.7% Step Time Lambda 2774500 55490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91352e+03 1.22767e+04 2.45205e+01 5.56883e+01 -9.13059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48404e+04 -1.53103e+04 -1.26186e+05 3.14415e+04 -9.47446e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 -1.49237e+00 2.01256e-04 DD step 2774999 load imb.: force 19.1% Step Time Lambda 2775000 55500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04619e+03 1.23357e+04 4.36447e+01 5.31596e+01 -9.19826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44489e+04 -1.51963e+04 -1.26149e+05 3.15737e+04 -9.45755e+04 Temperature Pressure (bar) Constr. rmsd 3.02017e+02 -4.27937e+01 1.96246e-04 DD step 2775499 load imb.: force 19.6% Step Time Lambda 2775500 55510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21812e+03 1.22486e+04 3.33383e+01 5.65272e+01 -9.16484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47620e+04 -1.52286e+04 -1.26083e+05 3.13848e+04 -9.46978e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 -3.35597e+00 1.99153e-04 DD step 2775999 load imb.: force 18.4% Step Time Lambda 2776000 55520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99512e+03 1.22683e+04 2.10014e+01 6.01687e+01 -9.14791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48846e+04 -1.51631e+04 -1.26182e+05 3.15174e+04 -9.46648e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 -4.02565e+01 1.94176e-04 DD step 2776499 load imb.: force 21.6% Step Time Lambda 2776500 55530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05880e+03 1.21292e+04 1.43645e+01 4.98446e+01 -9.18994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40707e+04 -1.52336e+04 -1.25952e+05 3.13146e+04 -9.46369e+04 Temperature Pressure (bar) Constr. rmsd 2.99539e+02 -4.82054e+01 2.05633e-04 DD step 2776999 load imb.: force 20.3% Step Time Lambda 2777000 55540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97664e+03 1.24503e+04 2.87794e+01 5.97543e+01 -9.16944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52319e+04 -1.53295e+04 -1.26740e+05 3.12901e+04 -9.54502e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 -2.55465e+01 2.06716e-04 DD step 2777499 load imb.: force 21.2% Step Time Lambda 2777500 55550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94222e+03 1.21247e+04 2.94513e+01 8.58178e+01 -9.11254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45987e+04 -1.51348e+04 -1.25677e+05 3.19346e+04 -9.37421e+04 Temperature Pressure (bar) Constr. rmsd 3.05470e+02 -2.05878e+01 2.00002e-04 DD step 2777999 load imb.: force 19.8% Step Time Lambda 2778000 55560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21019e+03 1.22504e+04 2.55779e+01 4.27056e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50798e+04 -1.52555e+04 -1.25965e+05 3.18149e+04 -9.41500e+04 Temperature Pressure (bar) Constr. rmsd 3.04325e+02 -5.39608e+01 2.06546e-04 DD step 2778499 load imb.: force 18.5% Step Time Lambda 2778500 55570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04055e+03 1.22591e+04 3.83396e+01 6.21179e+01 -9.11433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45634e+04 -1.52718e+04 -1.25578e+05 3.17470e+04 -9.38312e+04 Temperature Pressure (bar) Constr. rmsd 3.03676e+02 -3.23419e+01 1.89663e-04 DD step 2778999 load imb.: force 18.8% Step Time Lambda 2779000 55580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27881e+03 1.22158e+04 3.36066e+01 6.11916e+01 -9.13027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50779e+04 -1.52130e+04 -1.26004e+05 3.09325e+04 -9.50716e+04 Temperature Pressure (bar) Constr. rmsd 2.95884e+02 -3.14088e+01 1.98178e-04 DD step 2779499 load imb.: force 22.2% Step Time Lambda 2779500 55590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08101e+03 1.18970e+04 3.15101e+01 5.33196e+01 -9.12778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49837e+04 -1.50909e+04 -1.26289e+05 3.14351e+04 -9.48544e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 6.31802e+00 1.91336e-04 DD step 2779999 load imb.: force 16.7% Step Time Lambda 2780000 55600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11072e+03 1.23998e+04 2.76550e+01 5.29888e+01 -9.09250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55521e+04 -1.54562e+04 -1.26342e+05 3.11599e+04 -9.51822e+04 Temperature Pressure (bar) Constr. rmsd 2.98060e+02 -2.91943e+01 1.96968e-04 DD step 2780499 load imb.: force 19.6% Step Time Lambda 2780500 55610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41186e+03 1.19732e+04 1.16844e+01 4.63733e+01 -9.20401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44107e+04 -1.52337e+04 -1.26242e+05 3.09581e+04 -9.52834e+04 Temperature Pressure (bar) Constr. rmsd 2.96129e+02 -1.12078e+02 1.82708e-04 DD step 2780999 load imb.: force 18.5% Step Time Lambda 2781000 55620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05000e+03 1.21214e+04 1.55583e+01 6.40599e+01 -9.11221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44387e+04 -1.52549e+04 -1.25565e+05 3.09535e+04 -9.46112e+04 Temperature Pressure (bar) Constr. rmsd 2.96086e+02 -7.23794e+01 1.86720e-04 DD step 2781499 load imb.: force 18.3% Step Time Lambda 2781500 55630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25856e+03 1.21995e+04 4.67770e+01 6.03869e+01 -9.14838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47394e+04 -1.53096e+04 -1.25968e+05 3.19160e+04 -9.40515e+04 Temperature Pressure (bar) Constr. rmsd 3.05292e+02 -4.28129e+01 1.98543e-04 DD step 2781999 load imb.: force 22.1% Step Time Lambda 2782000 55640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29414e+03 1.21256e+04 1.80619e+01 6.07734e+01 -9.16497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43331e+04 -1.52176e+04 -1.25702e+05 3.09802e+04 -9.47216e+04 Temperature Pressure (bar) Constr. rmsd 2.96341e+02 -1.32881e+00 1.98390e-04 DD step 2782499 load imb.: force 19.8% Step Time Lambda 2782500 55650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85287e+03 1.23171e+04 2.89697e+01 5.11444e+01 -9.15306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54783e+04 -1.53096e+04 -1.27068e+05 3.10919e+04 -9.59765e+04 Temperature Pressure (bar) Constr. rmsd 2.97409e+02 1.23205e+02 1.99457e-04 DD step 2782999 load imb.: force 19.5% Step Time Lambda 2783000 55660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13075e+03 1.21217e+04 3.96732e+01 7.36942e+01 -9.11751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48079e+04 -1.52816e+04 -1.25899e+05 3.16579e+04 -9.42408e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 7.39170e+01 2.06121e-04 DD step 2783499 load imb.: force 19.5% Step Time Lambda 2783500 55670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20509e+03 1.22610e+04 3.16292e+01 6.07786e+01 -9.16522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46133e+04 -1.52210e+04 -1.25928e+05 3.19755e+04 -9.39524e+04 Temperature Pressure (bar) Constr. rmsd 3.05862e+02 1.86636e+01 1.98543e-04 DD step 2783999 load imb.: force 17.8% Step Time Lambda 2784000 55680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96293e+03 1.23914e+04 3.02731e+01 6.53562e+01 -9.09499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54349e+04 -1.52565e+04 -1.26191e+05 3.16052e+04 -9.45861e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 -1.70382e+01 1.98379e-04 DD step 2784499 load imb.: force 19.7% Step Time Lambda 2784500 55690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19481e+03 1.24445e+04 3.87328e+01 4.87762e+01 -9.11527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56346e+04 -1.54538e+04 -1.26514e+05 3.06777e+04 -9.58365e+04 Temperature Pressure (bar) Constr. rmsd 2.93448e+02 -1.94915e+01 1.97094e-04 DD step 2784999 load imb.: force 19.4% Step Time Lambda 2785000 55700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16120e+03 1.25451e+04 3.48127e+01 6.02257e+01 -9.09922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51868e+04 -1.54317e+04 -1.25809e+05 3.15490e+04 -9.42605e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 -8.06979e+01 1.99732e-04 DD step 2785499 load imb.: force 19.9% Step Time Lambda 2785500 55710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00518e+03 1.22473e+04 4.05079e+01 4.69449e+01 -9.14997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48588e+04 -1.51687e+04 -1.26187e+05 3.10999e+04 -9.50873e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 3.27054e+01 1.95872e-04 DD step 2785999 load imb.: force 22.4% Step Time Lambda 2786000 55720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14436e+03 1.25372e+04 2.66686e+01 5.54709e+01 -9.18594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49899e+04 -1.54017e+04 -1.26487e+05 3.12960e+04 -9.51914e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 1.35772e+02 2.05991e-04 DD step 2786499 load imb.: force 19.3% Step Time Lambda 2786500 55730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23712e+03 1.24456e+04 3.24118e+01 5.96012e+01 -9.12342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51366e+04 -1.53266e+04 -1.25923e+05 3.07783e+04 -9.51443e+04 Temperature Pressure (bar) Constr. rmsd 2.94409e+02 -1.25619e+01 1.80579e-04 DD step 2786999 load imb.: force 23.3% Step Time Lambda 2787000 55740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22220e+03 1.23480e+04 2.78269e+01 5.61049e+01 -9.06301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54775e+04 -1.54284e+04 -1.25882e+05 3.17352e+04 -9.41467e+04 Temperature Pressure (bar) Constr. rmsd 3.03563e+02 2.53591e+00 2.01681e-04 DD step 2787499 load imb.: force 17.5% Step Time Lambda 2787500 55750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07615e+03 1.23141e+04 3.32234e+01 4.99236e+01 -9.07184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50540e+04 -1.52917e+04 -1.25591e+05 3.11504e+04 -9.44403e+04 Temperature Pressure (bar) Constr. rmsd 2.97969e+02 -2.42996e+01 1.88721e-04 DD step 2787999 load imb.: force 18.0% Step Time Lambda 2788000 55760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07232e+03 1.23434e+04 3.10887e+01 7.15928e+01 -9.09767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56502e+04 -1.51957e+04 -1.26304e+05 3.12443e+04 -9.50598e+04 Temperature Pressure (bar) Constr. rmsd 2.98867e+02 3.38484e+01 1.89770e-04 DD step 2788499 load imb.: force 22.3% Step Time Lambda 2788500 55770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18579e+03 1.21950e+04 4.14547e+01 7.40754e+01 -9.07996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43586e+04 -1.51337e+04 -1.24796e+05 3.13590e+04 -9.34365e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 -8.07815e+01 2.01107e-04 DD step 2788999 load imb.: force 17.5% Step Time Lambda 2789000 55780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21973e+03 1.22210e+04 3.63658e+01 5.29925e+01 -9.13248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44945e+04 -1.53356e+04 -1.25625e+05 3.19410e+04 -9.36838e+04 Temperature Pressure (bar) Constr. rmsd 3.05531e+02 2.34821e+01 1.96406e-04 DD step 2789499 load imb.: force 19.7% Step Time Lambda 2789500 55790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12844e+03 1.25238e+04 4.43513e+01 5.23839e+01 -9.06557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55074e+04 -1.53800e+04 -1.25794e+05 3.15787e+04 -9.42154e+04 Temperature Pressure (bar) Constr. rmsd 3.02066e+02 9.74659e+00 2.13915e-04 DD step 2789999 load imb.: force 23.5% Step Time Lambda 2790000 55800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05094e+03 1.19790e+04 4.87151e+01 6.37294e+01 -9.08922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47902e+04 -1.52179e+04 -1.25758e+05 3.17836e+04 -9.39744e+04 Temperature Pressure (bar) Constr. rmsd 3.04026e+02 4.97396e+01 1.90172e-04 DD step 2790499 load imb.: force 19.1% Step Time Lambda 2790500 55810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27255e+03 1.20589e+04 2.58086e+01 6.22452e+01 -9.15187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46562e+04 -1.54099e+04 -1.26165e+05 3.17262e+04 -9.44390e+04 Temperature Pressure (bar) Constr. rmsd 3.03477e+02 -3.77946e+01 1.89463e-04 DD step 2790999 load imb.: force 19.9% Step Time Lambda 2791000 55820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17121e+03 1.21588e+04 3.83116e+01 4.88742e+01 -9.15994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46650e+04 -1.53039e+04 -1.26151e+05 3.15832e+04 -9.45678e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 7.91036e+01 2.09261e-04 DD step 2791499 load imb.: force 20.2% Step Time Lambda 2791500 55830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11756e+03 1.22073e+04 3.62209e+01 6.46633e+01 -9.14523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45091e+04 -1.53354e+04 -1.25871e+05 3.11592e+04 -9.47119e+04 Temperature Pressure (bar) Constr. rmsd 2.98053e+02 -6.28048e+01 2.03342e-04 DD step 2791999 load imb.: force 21.7% Step Time Lambda 2792000 55840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26264e+03 1.22877e+04 2.09440e+01 5.55333e+01 -9.14176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46397e+04 -1.54557e+04 -1.25886e+05 3.12308e+04 -9.46552e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 1.35383e+00 1.92296e-04 DD step 2792499 load imb.: force 20.0% Step Time Lambda 2792500 55850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33839e+03 1.23710e+04 3.22434e+01 6.01112e+01 -9.12598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54080e+04 -1.55443e+04 -1.26410e+05 3.11074e+04 -9.53030e+04 Temperature Pressure (bar) Constr. rmsd 2.97557e+02 -5.78710e+01 1.89339e-04 DD step 2792999 load imb.: force 22.5% Step Time Lambda 2793000 55860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13345e+03 1.25354e+04 3.36367e+01 7.56124e+01 -9.10803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49899e+04 -1.54072e+04 -1.25699e+05 3.10762e+04 -9.46231e+04 Temperature Pressure (bar) Constr. rmsd 2.97259e+02 -5.97284e+01 1.88825e-04 DD step 2793499 load imb.: force 17.8% Step Time Lambda 2793500 55870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13334e+03 1.23311e+04 3.15134e+01 5.70788e+01 -9.10685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52422e+04 -1.53991e+04 -1.26157e+05 3.14133e+04 -9.47436e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 -1.84207e+01 1.89796e-04 DD step 2793999 load imb.: force 20.5% Step Time Lambda 2794000 55880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02824e+03 1.22695e+04 2.98376e+01 8.03526e+01 -9.12644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50641e+04 -1.53588e+04 -1.26279e+05 3.14877e+04 -9.47917e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 -1.75714e+01 1.93806e-04 DD step 2794499 load imb.: force 18.6% Step Time Lambda 2794500 55890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14834e+03 1.25094e+04 2.23373e+01 7.53196e+01 -9.06950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51696e+04 -1.54925e+04 -1.25602e+05 3.08080e+04 -9.47938e+04 Temperature Pressure (bar) Constr. rmsd 2.94694e+02 -2.55853e+01 1.96052e-04 DD step 2794999 load imb.: force 19.0% Step Time Lambda 2795000 55900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15648e+03 1.22007e+04 2.48170e+01 7.03211e+01 -9.13217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47838e+04 -1.53329e+04 -1.25986e+05 3.12154e+04 -9.47707e+04 Temperature Pressure (bar) Constr. rmsd 2.98590e+02 -2.80816e+01 1.81645e-04 DD step 2795499 load imb.: force 21.3% Step Time Lambda 2795500 55910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04183e+03 1.22939e+04 2.48445e+01 8.07581e+01 -9.13660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43599e+04 -1.53730e+04 -1.25658e+05 3.12622e+04 -9.43953e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 3.11286e+01 1.83729e-04 DD step 2795999 load imb.: force 20.3% Step Time Lambda 2796000 55920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96481e+03 1.21832e+04 3.35570e+01 9.11571e+01 -9.11336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43631e+04 -1.50739e+04 -1.25298e+05 3.16784e+04 -9.36195e+04 Temperature Pressure (bar) Constr. rmsd 3.03019e+02 -3.33105e+01 2.01311e-04 DD step 2796499 load imb.: force 20.1% Step Time Lambda 2796500 55930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89507e+03 1.22187e+04 2.56940e+01 7.32410e+01 -9.18948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36031e+04 -1.51614e+04 -1.25446e+05 3.12085e+04 -9.42380e+04 Temperature Pressure (bar) Constr. rmsd 2.98525e+02 -7.29632e+01 1.94809e-04 DD step 2796999 load imb.: force 26.3% Step Time Lambda 2797000 55940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97126e+03 1.22236e+04 3.03988e+01 5.65185e+01 -9.12007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52459e+04 -1.53172e+04 -1.26482e+05 3.08577e+04 -9.56244e+04 Temperature Pressure (bar) Constr. rmsd 2.95169e+02 -3.68050e+01 1.94465e-04 DD step 2797499 load imb.: force 21.3% Step Time Lambda 2797500 55950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10844e+03 1.21081e+04 2.37779e+01 8.55563e+01 -9.10398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49714e+04 -1.52592e+04 -1.25945e+05 3.11793e+04 -9.47652e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 -1.18149e+01 1.94125e-04 DD step 2797999 load imb.: force 18.4% Step Time Lambda 2798000 55960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24441e+03 1.23269e+04 3.18994e+01 9.39357e+01 -9.13788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50738e+04 -1.52278e+04 -1.25983e+05 3.15166e+04 -9.44668e+04 Temperature Pressure (bar) Constr. rmsd 3.01471e+02 3.47136e+01 1.97541e-04 DD step 2798499 load imb.: force 17.8% Step Time Lambda 2798500 55970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06549e+03 1.21631e+04 2.71564e+01 1.04632e+02 -9.09176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53515e+04 -1.52283e+04 -1.26137e+05 3.13478e+04 -9.47893e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 7.41456e+01 1.84664e-04 DD step 2798999 load imb.: force 20.7% Step Time Lambda 2799000 55980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14183e+03 1.23551e+04 1.90377e+01 5.67099e+01 -9.04176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52993e+04 -1.53513e+04 -1.25495e+05 3.13537e+04 -9.41418e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 5.33154e+01 1.79868e-04 DD step 2799499 load imb.: force 20.2% Step Time Lambda 2799500 55990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17463e+03 1.22937e+04 2.08658e+01 9.70487e+01 -9.14021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49955e+04 -1.52672e+04 -1.26079e+05 3.10258e+04 -9.50527e+04 Temperature Pressure (bar) Constr. rmsd 2.96777e+02 -5.12776e+01 1.88034e-04 DD step 2799999 load imb.: force 19.5% Step Time Lambda 2800000 56000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13537e+03 1.20780e+04 2.06481e+01 6.60660e+01 -9.13530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46346e+04 -1.52487e+04 -1.25936e+05 3.14600e+04 -9.44762e+04 Temperature Pressure (bar) Constr. rmsd 3.00930e+02 3.71003e+01 1.96981e-04 DD step 2800499 load imb.: force 18.2% Step Time Lambda 2800500 56010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10079e+03 1.23670e+04 3.56933e+01 4.82509e+01 -9.07814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50031e+04 -1.53109e+04 -1.25544e+05 3.15858e+04 -9.39580e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 3.73073e+00 2.04579e-04 DD step 2800999 load imb.: force 21.5% Step Time Lambda 2801000 56020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11361e+03 1.22789e+04 2.51129e+01 6.43040e+01 -9.09833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45070e+04 -1.52215e+04 -1.25230e+05 3.12923e+04 -9.39375e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 6.77133e+01 1.91315e-04 DD step 2801499 load imb.: force 18.9% Step Time Lambda 2801500 56030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95943e+03 1.23762e+04 3.71262e+01 5.59823e+01 -9.10782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48791e+04 -1.51773e+04 -1.25706e+05 3.08891e+04 -9.48168e+04 Temperature Pressure (bar) Constr. rmsd 2.95469e+02 -4.20792e+01 1.96742e-04 DD step 2801999 load imb.: force 18.3% Step Time Lambda 2802000 56040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03068e+03 1.24082e+04 3.85679e+01 4.80888e+01 -9.13333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47327e+04 -1.51766e+04 -1.25717e+05 3.13053e+04 -9.44117e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 5.13042e+01 1.94354e-04 DD step 2802499 load imb.: force 18.6% Step Time Lambda 2802500 56050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00170e+03 1.22110e+04 3.65241e+01 5.33076e+01 -9.06816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43717e+04 -1.50365e+04 -1.24787e+05 3.13574e+04 -9.34299e+04 Temperature Pressure (bar) Constr. rmsd 2.99949e+02 4.49859e+01 1.89214e-04 DD step 2802999 load imb.: force 23.7% Step Time Lambda 2803000 56060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14622e+03 1.21867e+04 2.93127e+01 6.73028e+01 -9.13309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48905e+04 -1.51635e+04 -1.25955e+05 3.20219e+04 -9.39334e+04 Temperature Pressure (bar) Constr. rmsd 3.06306e+02 -3.55751e+01 1.97398e-04 DD step 2803499 load imb.: force 17.6% Step Time Lambda 2803500 56070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21901e+03 1.23307e+04 3.18297e+01 5.72286e+01 -9.11650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49382e+04 -1.52645e+04 -1.25729e+05 3.11184e+04 -9.46106e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 7.80605e+00 2.04913e-04 DD step 2803999 load imb.: force 23.1% Step Time Lambda 2804000 56080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97001e+03 1.21283e+04 2.87694e+01 5.19989e+01 -9.12203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40643e+04 -1.51182e+04 -1.25224e+05 3.12682e+04 -9.39556e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 6.65579e+01 1.98697e-04 DD step 2804499 load imb.: force 19.0% Step Time Lambda 2804500 56090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13252e+03 1.22650e+04 3.74814e+01 5.81202e+01 -9.13172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44583e+04 -1.51628e+04 -1.25445e+05 3.14818e+04 -9.39633e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 9.03437e+01 2.01759e-04 DD step 2804999 load imb.: force 18.7% Step Time Lambda 2805000 56100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96038e+03 1.21208e+04 3.08073e+01 4.35441e+01 -9.13181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45486e+04 -1.51621e+04 -1.25873e+05 3.15272e+04 -9.43461e+04 Temperature Pressure (bar) Constr. rmsd 3.01573e+02 -4.66910e+01 1.89418e-04 DD step 2805499 load imb.: force 17.9% Step Time Lambda 2805500 56110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10676e+03 1.23700e+04 1.28799e+01 8.44776e+01 -9.07529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48968e+04 -1.51528e+04 -1.25228e+05 3.13480e+04 -9.38803e+04 Temperature Pressure (bar) Constr. rmsd 2.99859e+02 3.66830e+01 2.04322e-04 DD step 2805999 load imb.: force 19.7% Step Time Lambda 2806000 56120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18882e+03 1.21162e+04 2.00782e+01 6.44302e+01 -9.13602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52341e+04 -1.52176e+04 -1.26422e+05 3.14222e+04 -9.50002e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 2.62373e+01 2.04157e-04 DD step 2806499 load imb.: force 18.8% Step Time Lambda 2806500 56130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92215e+03 1.22280e+04 2.56580e+01 7.39502e+01 -9.13784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46048e+04 -1.51994e+04 -1.25933e+05 3.12814e+04 -9.46513e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 4.22414e+01 1.91690e-04 DD step 2806999 load imb.: force 18.4% Step Time Lambda 2807000 56140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10364e+03 1.25665e+04 2.26861e+01 4.76808e+01 -9.18410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50767e+04 -1.53953e+04 -1.26572e+05 3.15503e+04 -9.50222e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 -7.24415e+01 2.13487e-04 DD step 2807499 load imb.: force 21.3% Step Time Lambda 2807500 56150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13490e+03 1.22768e+04 2.47051e+01 8.98727e+01 -9.18256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44831e+04 -1.53197e+04 -1.26102e+05 3.17310e+04 -9.43711e+04 Temperature Pressure (bar) Constr. rmsd 3.03522e+02 -4.30528e+01 2.03385e-04 DD step 2807999 load imb.: force 21.6% Step Time Lambda 2808000 56160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00430e+03 1.23020e+04 3.50805e+01 6.00183e+01 -9.19503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36053e+04 -1.50098e+04 -1.25164e+05 3.09951e+04 -9.41689e+04 Temperature Pressure (bar) Constr. rmsd 2.96484e+02 -1.27723e+02 1.94727e-04 DD step 2808499 load imb.: force 21.2% Step Time Lambda 2808500 56170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06104e+03 1.23853e+04 3.31075e+01 6.48792e+01 -9.13229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51667e+04 -1.52548e+04 -1.26200e+05 3.11713e+04 -9.50288e+04 Temperature Pressure (bar) Constr. rmsd 2.98169e+02 -2.95287e+01 1.91100e-04 DD step 2808999 load imb.: force 20.1% Step Time Lambda 2809000 56180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02366e+03 1.20900e+04 2.18445e+01 5.61828e+01 -9.12468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45809e+04 -1.51390e+04 -1.25775e+05 3.16720e+04 -9.41030e+04 Temperature Pressure (bar) Constr. rmsd 3.02958e+02 -3.10857e+01 1.99076e-04 DD step 2809499 load imb.: force 21.2% Step Time Lambda 2809500 56190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15005e+03 1.23351e+04 1.58500e+01 3.81076e+01 -9.14717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50771e+04 -1.53428e+04 -1.26352e+05 3.14316e+04 -9.49209e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 -2.35867e+01 1.87643e-04 DD step 2809999 load imb.: force 20.3% Step Time Lambda 2810000 56200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06814e+03 1.21574e+04 3.06741e+01 5.27467e+01 -9.13794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47177e+04 -1.52047e+04 -1.25993e+05 3.11913e+04 -9.48015e+04 Temperature Pressure (bar) Constr. rmsd 2.98360e+02 -5.31502e+01 2.02446e-04 DD step 2810499 load imb.: force 18.9% Step Time Lambda 2810500 56210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11959e+03 1.20534e+04 2.11760e+01 7.69950e+01 -9.18415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45682e+04 -1.51616e+04 -1.26300e+05 3.14009e+04 -9.48992e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 6.39895e+01 1.92929e-04 DD step 2810999 load imb.: force 20.1% Step Time Lambda 2811000 56220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16767e+03 1.24829e+04 2.91553e+01 6.97611e+01 -9.12270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51523e+04 -1.53380e+04 -1.25968e+05 3.14781e+04 -9.44898e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 -6.41963e+00 2.06965e-04 DD step 2811499 load imb.: force 19.0% Step Time Lambda 2811500 56230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16908e+03 1.20547e+04 2.87653e+01 5.66027e+01 -9.10774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38583e+04 -1.50544e+04 -1.24681e+05 3.20314e+04 -9.26496e+04 Temperature Pressure (bar) Constr. rmsd 3.06396e+02 3.28979e+01 1.95209e-04 DD step 2811999 load imb.: force 19.6% Step Time Lambda 2812000 56240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99397e+03 1.22421e+04 4.15920e+01 6.00188e+01 -9.13769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45715e+04 -1.52684e+04 -1.25879e+05 3.13855e+04 -9.44936e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 6.09199e+01 1.94982e-04 DD step 2812499 load imb.: force 22.2% Step Time Lambda 2812500 56250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16370e+03 1.22294e+04 2.39870e+01 7.09786e+01 -9.14720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50889e+04 -1.52170e+04 -1.26290e+05 3.15416e+04 -9.47481e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 -4.86760e+01 1.98911e-04 DD step 2812999 load imb.: force 18.5% Step Time Lambda 2813000 56260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10878e+03 1.21959e+04 2.30542e+01 5.05092e+01 -9.11331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42115e+04 -1.51567e+04 -1.25123e+05 3.16495e+04 -9.34736e+04 Temperature Pressure (bar) Constr. rmsd 3.02743e+02 -1.35708e+01 2.03284e-04 DD step 2813499 load imb.: force 18.5% Step Time Lambda 2813500 56270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14750e+03 1.22981e+04 3.82009e+01 7.26472e+01 -9.13207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48173e+04 -1.51827e+04 -1.25764e+05 3.08853e+04 -9.48790e+04 Temperature Pressure (bar) Constr. rmsd 2.95433e+02 -1.37491e+01 2.02625e-04 DD step 2813999 load imb.: force 19.5% Step Time Lambda 2814000 56280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88560e+03 1.21994e+04 3.84310e+01 6.60700e+01 -9.12927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46801e+04 -1.51607e+04 -1.25944e+05 3.13783e+04 -9.45657e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 7.86262e+01 1.98229e-04 DD step 2814499 load imb.: force 20.7% Step Time Lambda 2814500 56290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97798e+03 1.21483e+04 2.84975e+01 7.30055e+01 -9.10348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49790e+04 -1.52073e+04 -1.25993e+05 3.13179e+04 -9.46754e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 2.97326e+01 1.92523e-04 DD step 2814999 load imb.: force 19.6% Step Time Lambda 2815000 56300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94871e+03 1.20491e+04 1.92815e+01 6.66607e+01 -9.13931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49538e+04 -1.51775e+04 -1.26440e+05 3.14702e+04 -9.49703e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 -3.22503e+01 1.95363e-04 DD step 2815499 load imb.: force 17.3% Step Time Lambda 2815500 56310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00500e+03 1.24107e+04 2.61727e+01 8.02064e+01 -9.13963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47851e+04 -1.52711e+04 -1.25930e+05 3.11347e+04 -9.47957e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 -3.05515e+01 1.86740e-04 DD step 2815999 load imb.: force 21.1% Step Time Lambda 2816000 56320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02870e+03 1.22318e+04 2.13243e+01 6.27184e+01 -9.09143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48762e+04 -1.52036e+04 -1.25650e+05 3.14679e+04 -9.41817e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 -8.10580e+01 1.93390e-04 DD step 2816499 load imb.: force 18.8% Step Time Lambda 2816500 56330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07121e+03 1.20971e+04 2.47286e+01 7.19294e+01 -9.15025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45275e+04 -1.51573e+04 -1.25922e+05 3.13661e+04 -9.45562e+04 Temperature Pressure (bar) Constr. rmsd 3.00032e+02 -2.73461e+01 1.98554e-04 DD step 2816999 load imb.: force 20.9% Step Time Lambda 2817000 56340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85141e+03 1.22659e+04 2.35406e+01 6.18122e+01 -9.11357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53594e+04 -1.51607e+04 -1.26453e+05 3.16018e+04 -9.48513e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 1.66184e+00 2.06685e-04 DD step 2817499 load imb.: force 20.7% Step Time Lambda 2817500 56350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12511e+03 1.20621e+04 3.18051e+01 5.02942e+01 -9.16974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37924e+04 -1.51173e+04 -1.25338e+05 3.15352e+04 -9.38027e+04 Temperature Pressure (bar) Constr. rmsd 3.01649e+02 -1.03400e+02 2.05020e-04 DD step 2817999 load imb.: force 18.9% Step Time Lambda 2818000 56360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15033e+03 1.23842e+04 2.37691e+01 5.09164e+01 -9.12802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52485e+04 -1.53115e+04 -1.26231e+05 3.09078e+04 -9.53232e+04 Temperature Pressure (bar) Constr. rmsd 2.95648e+02 -5.59449e+01 1.94067e-04 DD step 2818499 load imb.: force 17.4% Step Time Lambda 2818500 56370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19048e+03 1.23067e+04 1.92642e+01 5.96400e+01 -9.11734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48112e+04 -1.52421e+04 -1.25651e+05 3.12459e+04 -9.44046e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 -6.64246e+00 1.94313e-04 DD step 2818999 load imb.: force 20.3% Step Time Lambda 2819000 56380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17571e+03 1.23069e+04 3.68225e+01 6.48849e+01 -9.09744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43640e+04 -1.51855e+04 -1.24940e+05 3.18797e+04 -9.30599e+04 Temperature Pressure (bar) Constr. rmsd 3.04945e+02 -2.50739e+01 1.91796e-04 DD step 2819499 load imb.: force 20.1% Step Time Lambda 2819500 56390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93891e+03 1.25729e+04 2.09650e+01 5.95460e+01 -9.10332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51453e+04 -1.53244e+04 -1.25911e+05 3.11418e+04 -9.47688e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 -3.82290e+01 1.91800e-04 DD step 2819999 load imb.: force 20.3% Step Time Lambda 2820000 56400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10787e+03 1.23060e+04 2.77774e+01 6.18672e+01 -9.10110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52121e+04 -1.52149e+04 -1.25934e+05 3.15665e+04 -9.43680e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 1.78586e+01 1.94926e-04 DD step 2820499 load imb.: force 23.9% Step Time Lambda 2820500 56410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13377e+03 1.21242e+04 2.91717e+01 5.78811e+01 -9.13397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44524e+04 -1.51598e+04 -1.25607e+05 3.14398e+04 -9.41671e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 1.89613e+01 2.03518e-04 DD step 2820999 load imb.: force 20.0% Step Time Lambda 2821000 56420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10011e+03 1.21485e+04 3.57112e+01 6.94229e+01 -9.12310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45460e+04 -1.53622e+04 -1.25785e+05 3.10199e+04 -9.47655e+04 Temperature Pressure (bar) Constr. rmsd 2.96720e+02 -1.04769e+02 1.96616e-04 DD step 2821499 load imb.: force 22.4% Step Time Lambda 2821500 56430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15497e+03 1.22544e+04 2.86221e+01 6.30230e+01 -9.12471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51995e+04 -1.53545e+04 -1.26300e+05 3.14470e+04 -9.48531e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 -1.67723e+00 2.04391e-04 DD step 2821999 load imb.: force 19.7% Step Time Lambda 2822000 56440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00486e+03 1.22322e+04 2.98500e+01 6.73385e+01 -9.06025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49543e+04 -1.52685e+04 -1.25491e+05 3.16189e+04 -9.38721e+04 Temperature Pressure (bar) Constr. rmsd 3.02450e+02 -5.83651e+01 2.02366e-04 DD step 2822499 load imb.: force 18.7% Step Time Lambda 2822500 56450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15481e+03 1.23237e+04 3.87746e+01 5.96585e+01 -9.10086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49745e+04 -1.52597e+04 -1.25666e+05 3.21574e+04 -9.35084e+04 Temperature Pressure (bar) Constr. rmsd 3.07601e+02 -9.36749e+01 2.12757e-04 DD step 2822999 load imb.: force 19.4% Step Time Lambda 2823000 56460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14005e+03 1.22080e+04 4.43319e+01 4.70494e+01 -9.07130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49201e+04 -1.53398e+04 -1.25533e+05 3.10117e+04 -9.45217e+04 Temperature Pressure (bar) Constr. rmsd 2.96642e+02 -1.07579e+02 1.93375e-04 DD step 2823499 load imb.: force 19.7% Step Time Lambda 2823500 56470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01223e+03 1.22898e+04 4.21596e+01 6.51971e+01 -9.16300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47633e+04 -1.53404e+04 -1.26324e+05 3.11889e+04 -9.51355e+04 Temperature Pressure (bar) Constr. rmsd 2.98337e+02 -4.33758e+01 1.99320e-04 DD step 2823999 load imb.: force 21.6% Step Time Lambda 2824000 56480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00773e+03 1.20816e+04 4.76081e+01 7.16207e+01 -9.15222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48155e+04 -1.51442e+04 -1.26273e+05 3.13322e+04 -9.49412e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 -3.82056e+01 2.02359e-04 DD step 2824499 load imb.: force 20.2% Step Time Lambda 2824500 56490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10554e+03 1.23737e+04 3.39937e+01 7.58291e+01 -9.13152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47625e+04 -1.52625e+04 -1.25751e+05 3.16291e+04 -9.41219e+04 Temperature Pressure (bar) Constr. rmsd 3.02548e+02 6.84425e+01 1.96647e-04 DD step 2824999 load imb.: force 18.5% Step Time Lambda 2825000 56500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09847e+03 1.21960e+04 2.88982e+01 7.43580e+01 -9.07201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52734e+04 -1.52793e+04 -1.25875e+05 3.15161e+04 -9.43591e+04 Temperature Pressure (bar) Constr. rmsd 3.01466e+02 1.39539e+01 1.96419e-04 DD step 2825499 load imb.: force 20.1% Step Time Lambda 2825500 56510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10461e+03 1.21929e+04 2.96379e+01 5.51851e+01 -9.14631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40865e+04 -1.52295e+04 -1.25397e+05 3.13167e+04 -9.40800e+04 Temperature Pressure (bar) Constr. rmsd 2.99560e+02 -1.43078e+02 1.84082e-04 DD step 2825999 load imb.: force 21.8% Step Time Lambda 2826000 56520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03055e+03 1.23092e+04 2.91688e+01 5.44599e+01 -9.07347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43850e+04 -1.52096e+04 -1.24906e+05 3.18746e+04 -9.30313e+04 Temperature Pressure (bar) Constr. rmsd 3.04896e+02 3.55527e+01 1.91565e-04 DD step 2826499 load imb.: force 18.5% Step Time Lambda 2826500 56530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10552e+03 1.22535e+04 1.98232e+01 6.80055e+01 -9.14665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43235e+04 -1.51931e+04 -1.25536e+05 3.13277e+04 -9.42085e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 1.88477e+01 1.96441e-04 DD step 2826999 load imb.: force 20.0% Step Time Lambda 2827000 56540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07761e+03 1.23050e+04 3.17753e+01 6.62221e+01 -9.12965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50739e+04 -1.53918e+04 -1.26282e+05 3.21209e+04 -9.41606e+04 Temperature Pressure (bar) Constr. rmsd 3.07252e+02 -4.09603e+01 1.99537e-04 DD step 2827499 load imb.: force 23.0% Step Time Lambda 2827500 56550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05522e+03 1.21480e+04 3.63521e+01 5.80047e+01 -9.11086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45672e+04 -1.51497e+04 -1.25528e+05 3.11057e+04 -9.44222e+04 Temperature Pressure (bar) Constr. rmsd 2.97541e+02 5.32171e+00 1.86776e-04 DD step 2827999 load imb.: force 19.9% Step Time Lambda 2828000 56560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22429e+03 1.23866e+04 3.04431e+01 5.08314e+01 -9.10712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50703e+04 -1.53228e+04 -1.25772e+05 3.24460e+04 -9.33261e+04 Temperature Pressure (bar) Constr. rmsd 3.10362e+02 7.78939e+00 1.97626e-04 DD step 2828499 load imb.: force 18.3% Step Time Lambda 2828500 56570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09809e+03 1.21712e+04 3.31143e+01 6.55526e+01 -9.08650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44555e+04 -1.52540e+04 -1.25206e+05 3.19858e+04 -9.32207e+04 Temperature Pressure (bar) Constr. rmsd 3.05959e+02 3.21189e+01 2.07776e-04 DD step 2828999 load imb.: force 18.1% Step Time Lambda 2829000 56580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00484e+03 1.20793e+04 1.52687e+01 6.69074e+01 -9.13669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45374e+04 -1.51737e+04 -1.25912e+05 3.11143e+04 -9.47973e+04 Temperature Pressure (bar) Constr. rmsd 2.97623e+02 5.75136e+00 1.90233e-04 DD step 2829499 load imb.: force 17.3% Step Time Lambda 2829500 56590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07810e+03 1.23089e+04 2.67427e+01 4.50406e+01 -9.09538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52301e+04 -1.51969e+04 -1.25922e+05 3.16654e+04 -9.42566e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 9.64898e+01 1.97616e-04 DD step 2829999 load imb.: force 20.9% Step Time Lambda 2830000 56600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97972e+03 1.21548e+04 2.68539e+01 7.17927e+01 -9.16825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46977e+04 -1.51549e+04 -1.26302e+05 3.15217e+04 -9.47801e+04 Temperature Pressure (bar) Constr. rmsd 3.01520e+02 1.12545e+01 2.03508e-04 DD step 2830499 load imb.: force 18.2% Step Time Lambda 2830500 56610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06116e+03 1.22432e+04 4.54834e+01 6.15194e+01 -9.18793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48503e+04 -1.53952e+04 -1.26713e+05 3.14714e+04 -9.52419e+04 Temperature Pressure (bar) Constr. rmsd 3.01039e+02 2.43116e-01 1.88162e-04 DD step 2830999 load imb.: force 20.5% Step Time Lambda 2831000 56620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12712e+03 1.22628e+04 4.07977e+01 7.06067e+01 -9.07700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49734e+04 -1.53059e+04 -1.25548e+05 3.12782e+04 -9.42698e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 6.25843e+01 2.00732e-04 DD step 2831499 load imb.: force 20.1% Step Time Lambda 2831500 56630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90044e+03 1.20973e+04 2.92528e+01 6.74788e+01 -9.09584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51195e+04 -1.52110e+04 -1.26194e+05 3.09918e+04 -9.52026e+04 Temperature Pressure (bar) Constr. rmsd 2.96452e+02 -1.33904e+01 2.04392e-04 DD step 2831999 load imb.: force 19.5% Step Time Lambda 2832000 56640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98649e+03 1.25088e+04 2.70612e+01 5.08725e+01 -9.08629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57659e+04 -1.54605e+04 -1.26516e+05 3.10789e+04 -9.54372e+04 Temperature Pressure (bar) Constr. rmsd 2.97285e+02 -3.64040e-01 1.92929e-04 DD step 2832499 load imb.: force 22.4% Step Time Lambda 2832500 56650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94235e+03 1.23390e+04 2.76395e+01 8.65604e+01 -9.08449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47539e+04 -1.53193e+04 -1.25523e+05 3.11624e+04 -9.43602e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 2.43465e+01 2.03294e-04 DD step 2832999 load imb.: force 21.4% Step Time Lambda 2833000 56660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84344e+03 1.22678e+04 4.07677e+01 6.40261e+01 -9.07873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51110e+04 -1.51945e+04 -1.25877e+05 3.17978e+04 -9.40789e+04 Temperature Pressure (bar) Constr. rmsd 3.04162e+02 -2.57451e+01 1.97259e-04 DD step 2833499 load imb.: force 18.8% Step Time Lambda 2833500 56670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92030e+03 1.22375e+04 4.37296e+01 5.84866e+01 -9.11013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51350e+04 -1.53048e+04 -1.26281e+05 3.11583e+04 -9.51228e+04 Temperature Pressure (bar) Constr. rmsd 2.98044e+02 -4.08400e-01 1.89004e-04 DD step 2833999 load imb.: force 19.1% Step Time Lambda 2834000 56680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20120e+03 1.22761e+04 2.59845e+01 5.96915e+01 -9.13777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51761e+04 -1.53470e+04 -1.26338e+05 3.21903e+04 -9.41474e+04 Temperature Pressure (bar) Constr. rmsd 3.07916e+02 2.12467e+01 2.04649e-04 DD step 2834499 load imb.: force 18.4% Step Time Lambda 2834500 56690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11198e+03 1.22864e+04 2.10774e+01 4.97626e+01 -9.07500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53222e+04 -1.53324e+04 -1.25935e+05 3.12295e+04 -9.47059e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 4.04390e+01 1.97595e-04 DD step 2834999 load imb.: force 17.6% Step Time Lambda 2835000 56700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20129e+03 1.21244e+04 2.51070e+01 6.85028e+01 -9.09926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45353e+04 -1.52934e+04 -1.25402e+05 3.13539e+04 -9.40480e+04 Temperature Pressure (bar) Constr. rmsd 2.99916e+02 8.69384e+00 1.88278e-04 DD step 2835499 load imb.: force 18.9% Step Time Lambda 2835500 56710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80332e+03 1.22436e+04 2.63661e+01 6.39484e+01 -9.04431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48378e+04 -1.51566e+04 -1.25300e+05 3.13378e+04 -9.39624e+04 Temperature Pressure (bar) Constr. rmsd 2.99761e+02 -1.89426e+01 1.93124e-04 DD step 2835999 load imb.: force 21.8% Step Time Lambda 2836000 56720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93220e+03 1.23840e+04 5.45354e+01 6.79574e+01 -9.12571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47999e+04 -1.53017e+04 -1.25920e+05 3.18323e+04 -9.40877e+04 Temperature Pressure (bar) Constr. rmsd 3.04492e+02 -1.46179e+00 1.90260e-04 DD step 2836499 load imb.: force 19.8% Step Time Lambda 2836500 56730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94337e+03 1.22422e+04 2.90813e+01 8.10715e+01 -9.08194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54325e+04 -1.51903e+04 -1.26146e+05 3.14012e+04 -9.47453e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 -5.59138e+01 2.00588e-04 DD step 2836999 load imb.: force 19.4% Step Time Lambda 2837000 56740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23872e+03 1.21267e+04 4.58252e+01 4.90321e+01 -9.10179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46901e+04 -1.52148e+04 -1.25462e+05 3.15934e+04 -9.38691e+04 Temperature Pressure (bar) Constr. rmsd 3.02206e+02 -4.84650e+01 2.02865e-04 DD step 2837499 load imb.: force 24.1% Step Time Lambda 2837500 56750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18036e+03 1.21866e+04 1.65608e+01 6.21521e+01 -9.11032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54563e+04 -1.53176e+04 -1.26431e+05 3.11467e+04 -9.52847e+04 Temperature Pressure (bar) Constr. rmsd 2.97933e+02 6.89008e+01 1.89492e-04 DD step 2837999 load imb.: force 18.3% Step Time Lambda 2838000 56760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05359e+03 1.20931e+04 5.03122e+01 7.99868e+01 -9.13822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45706e+04 -1.52498e+04 -1.25926e+05 3.08366e+04 -9.50891e+04 Temperature Pressure (bar) Constr. rmsd 2.94967e+02 -8.45900e+01 1.82307e-04 DD step 2838499 load imb.: force 22.7% Step Time Lambda 2838500 56770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08532e+03 1.22784e+04 4.46512e+01 7.49734e+01 -9.12731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58235e+04 -1.53890e+04 -1.27002e+05 3.21185e+04 -9.48838e+04 Temperature Pressure (bar) Constr. rmsd 3.07229e+02 6.73709e+01 2.14262e-04 DD step 2838999 load imb.: force 21.3% Step Time Lambda 2839000 56780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78755e+03 1.22453e+04 2.98564e+01 5.68949e+01 -9.13195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47661e+04 -1.52467e+04 -1.26213e+05 3.18980e+04 -9.43148e+04 Temperature Pressure (bar) Constr. rmsd 3.05120e+02 1.11553e+02 2.07253e-04 DD step 2839499 load imb.: force 21.6% Step Time Lambda 2839500 56790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97752e+03 1.19980e+04 3.37153e+01 6.80191e+01 -9.10773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44207e+04 -1.51136e+04 -1.25534e+05 3.16164e+04 -9.39180e+04 Temperature Pressure (bar) Constr. rmsd 3.02426e+02 6.20517e+01 2.04527e-04 DD step 2839999 load imb.: force 19.7% Step Time Lambda 2840000 56800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14389e+03 1.21942e+04 2.97013e+01 5.25878e+01 -9.08449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48058e+04 -1.52605e+04 -1.25491e+05 3.12839e+04 -9.42069e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 3.68628e+01 1.92519e-04 DD step 2840499 load imb.: force 18.9% Step Time Lambda 2840500 56810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11498e+03 1.21382e+04 2.87041e+01 7.73770e+01 -9.10440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42695e+04 -1.52807e+04 -1.25235e+05 3.12313e+04 -9.40037e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 -7.93420e+01 1.99693e-04 DD step 2840999 load imb.: force 18.8% Step Time Lambda 2841000 56820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08071e+03 1.20649e+04 3.57638e+01 5.67771e+01 -9.09415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50598e+04 -1.52622e+04 -1.26025e+05 3.18592e+04 -9.41661e+04 Temperature Pressure (bar) Constr. rmsd 3.04749e+02 7.05639e+01 1.95893e-04 DD step 2841499 load imb.: force 18.9% Step Time Lambda 2841500 56830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95484e+03 1.21576e+04 4.05144e+01 7.37627e+01 -9.13996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46725e+04 -1.51833e+04 -1.26029e+05 3.15005e+04 -9.45283e+04 Temperature Pressure (bar) Constr. rmsd 3.01317e+02 3.25676e+01 1.96685e-04 DD step 2841999 load imb.: force 19.8% Step Time Lambda 2842000 56840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08507e+03 1.20247e+04 2.88791e+01 6.88145e+01 -9.12108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47466e+04 -1.53544e+04 -1.26104e+05 3.15940e+04 -9.45104e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 -4.61024e+01 1.94749e-04 DD step 2842499 load imb.: force 20.4% Step Time Lambda 2842500 56850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02496e+03 1.23319e+04 4.01744e+01 8.53933e+01 -9.10882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48244e+04 -1.52912e+04 -1.25721e+05 3.05883e+04 -9.51331e+04 Temperature Pressure (bar) Constr. rmsd 2.92592e+02 3.18542e+01 1.87144e-04 DD step 2842999 load imb.: force 19.6% Step Time Lambda 2843000 56860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16609e+03 1.23768e+04 2.94761e+01 7.44595e+01 -9.11493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59272e+04 -1.53925e+04 -1.26822e+05 3.16227e+04 -9.51995e+04 Temperature Pressure (bar) Constr. rmsd 3.02487e+02 6.12209e+00 1.99750e-04 DD step 2843499 load imb.: force 18.3% Step Time Lambda 2843500 56870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19018e+03 1.22535e+04 4.50696e+01 7.90742e+01 -9.06205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50634e+04 -1.52329e+04 -1.25349e+05 3.07651e+04 -9.45840e+04 Temperature Pressure (bar) Constr. rmsd 2.94283e+02 -6.20672e+01 2.01610e-04 DD step 2843999 load imb.: force 18.1% Step Time Lambda 2844000 56880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14195e+03 1.21694e+04 2.03037e+01 8.09707e+01 -9.04179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46562e+04 -1.52003e+04 -1.24862e+05 3.10213e+04 -9.38405e+04 Temperature Pressure (bar) Constr. rmsd 2.96734e+02 8.17515e+01 1.98451e-04 DD step 2844499 load imb.: force 21.0% Step Time Lambda 2844500 56890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05018e+03 1.23542e+04 2.40422e+01 6.29798e+01 -9.15291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50098e+04 -1.52384e+04 -1.26286e+05 3.13789e+04 -9.49070e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 1.50306e+02 1.92550e-04 DD step 2844999 load imb.: force 20.0% Step Time Lambda 2845000 56900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98439e+03 1.19742e+04 4.34086e+01 7.33744e+01 -9.10787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50268e+04 -1.52217e+04 -1.26252e+05 3.13238e+04 -9.49280e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 6.70786e+01 1.89426e-04 DD step 2845499 load imb.: force 20.2% Step Time Lambda 2845500 56910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13617e+03 1.24399e+04 3.62509e+01 4.90988e+01 -9.11146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54682e+04 -1.53107e+04 -1.26232e+05 3.13052e+04 -9.49269e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 -1.11138e+01 1.90110e-04 DD step 2845999 load imb.: force 22.8% Step Time Lambda 2846000 56920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94277e+03 1.22556e+04 1.79225e+01 6.70395e+01 -9.15555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46844e+04 -1.51115e+04 -1.26068e+05 3.17999e+04 -9.42681e+04 Temperature Pressure (bar) Constr. rmsd 3.04181e+02 -4.60129e+00 2.10696e-04 DD step 2846499 load imb.: force 23.0% Step Time Lambda 2846500 56930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97843e+03 1.21538e+04 1.99502e+01 6.46419e+01 -9.12151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45947e+04 -1.52003e+04 -1.25793e+05 3.14899e+04 -9.43033e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 1.08561e+00 1.93443e-04 DD step 2846999 load imb.: force 19.3% Step Time Lambda 2847000 56940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89182e+03 1.21695e+04 3.50743e+01 5.15441e+01 -9.14806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44449e+04 -1.51430e+04 -1.25921e+05 3.12405e+04 -9.46800e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 -3.55087e+01 2.01332e-04 DD step 2847499 load imb.: force 18.0% Step Time Lambda 2847500 56950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15655e+03 1.20937e+04 3.85757e+01 8.09995e+01 -9.08192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47954e+04 -1.51420e+04 -1.25387e+05 3.15806e+04 -9.38063e+04 Temperature Pressure (bar) Constr. rmsd 3.02083e+02 1.08712e+01 1.95864e-04 DD step 2847999 load imb.: force 16.6% Step Time Lambda 2848000 56960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08050e+03 1.23734e+04 4.46871e+01 5.25692e+01 -9.10758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46223e+04 -1.52672e+04 -1.25414e+05 3.15536e+04 -9.38605e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 9.46346e+00 1.99829e-04 DD step 2848499 load imb.: force 19.1% Step Time Lambda 2848500 56970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08702e+03 1.22821e+04 3.26152e+01 7.00181e+01 -9.12527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51203e+04 -1.53478e+04 -1.26249e+05 3.18461e+04 -9.44030e+04 Temperature Pressure (bar) Constr. rmsd 3.04624e+02 -4.40578e+01 1.89453e-04 DD step 2848999 load imb.: force 21.8% Step Time Lambda 2849000 56980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88863e+03 1.24545e+04 3.34050e+01 7.10563e+01 -9.13941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47054e+04 -1.53935e+04 -1.26045e+05 3.14252e+04 -9.46201e+04 Temperature Pressure (bar) Constr. rmsd 3.00598e+02 9.99345e+01 2.01784e-04 DD step 2849499 load imb.: force 20.4% Step Time Lambda 2849500 56990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11265e+03 1.20615e+04 2.18384e+01 6.79191e+01 -9.15531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48191e+04 -1.51482e+04 -1.26256e+05 3.18517e+04 -9.44048e+04 Temperature Pressure (bar) Constr. rmsd 3.04677e+02 4.08015e+01 1.99169e-04 DD step 2849999 load imb.: force 21.1% Step Time Lambda 2850000 57000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22440e+03 1.21577e+04 2.52277e+01 4.37549e+01 -9.11896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48622e+04 -1.52033e+04 -1.25804e+05 3.14009e+04 -9.44032e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 3.66399e+01 2.00411e-04 DD step 2850499 load imb.: force 18.7% Step Time Lambda 2850500 57010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00605e+03 1.21673e+04 4.49752e+01 5.16400e+01 -9.11680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43725e+04 -1.51687e+04 -1.25439e+05 3.17168e+04 -9.37226e+04 Temperature Pressure (bar) Constr. rmsd 3.03386e+02 4.12751e+01 2.03510e-04 DD step 2850999 load imb.: force 23.5% Step Time Lambda 2851000 57020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99961e+03 1.23875e+04 3.22717e+01 5.07030e+01 -9.07499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53953e+04 -1.52526e+04 -1.25928e+05 3.14538e+04 -9.44739e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 4.04067e+00 1.97846e-04 DD step 2851499 load imb.: force 19.3% Step Time Lambda 2851500 57030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07673e+03 1.23215e+04 3.51288e+01 6.94191e+01 -9.09840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51093e+04 -1.52977e+04 -1.25888e+05 3.12669e+04 -9.46212e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 6.00333e+01 1.94276e-04 DD step 2851999 load imb.: force 20.9% Step Time Lambda 2852000 57040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09317e+03 1.22364e+04 2.88622e+01 6.48983e+01 -9.10527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51496e+04 -1.52443e+04 -1.26023e+05 3.13133e+04 -9.47100e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 4.81516e+01 1.98673e-04 DD step 2852499 load imb.: force 16.5% Step Time Lambda 2852500 57050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18198e+03 1.21507e+04 3.90904e+01 6.31530e+01 -9.13953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41682e+04 -1.52319e+04 -1.25360e+05 3.10163e+04 -9.43442e+04 Temperature Pressure (bar) Constr. rmsd 2.96686e+02 -4.58126e+00 1.79243e-04 DD step 2852999 load imb.: force 17.0% Step Time Lambda 2853000 57060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05045e+03 1.22589e+04 2.58634e+01 5.97740e+01 -9.16469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46190e+04 -1.52429e+04 -1.26114e+05 3.11952e+04 -9.49186e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 1.09697e+02 1.96498e-04 DD step 2853499 load imb.: force 17.7% Step Time Lambda 2853500 57070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30028e+03 1.22213e+04 2.44664e+01 6.03027e+01 -9.10599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49858e+04 -1.52840e+04 -1.25723e+05 3.16459e+04 -9.40774e+04 Temperature Pressure (bar) Constr. rmsd 3.02708e+02 2.93417e+01 1.96489e-04 DD step 2853999 load imb.: force 23.2% Step Time Lambda 2854000 57080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16130e+03 1.25000e+04 2.18005e+01 5.48423e+01 -9.12867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49411e+04 -1.54020e+04 -1.25892e+05 3.18372e+04 -9.40546e+04 Temperature Pressure (bar) Constr. rmsd 3.04538e+02 -7.61599e+00 1.92461e-04 DD step 2854499 load imb.: force 17.8% Step Time Lambda 2854500 57090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07722e+03 1.22460e+04 2.30773e+01 3.85916e+01 -9.10185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46604e+04 -1.52674e+04 -1.25562e+05 3.12571e+04 -9.43044e+04 Temperature Pressure (bar) Constr. rmsd 2.98989e+02 1.03790e+02 1.99924e-04 DD step 2854999 load imb.: force 22.6% Step Time Lambda 2855000 57100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13444e+03 1.23312e+04 4.56396e+01 6.47063e+01 -9.11649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45978e+04 -1.52915e+04 -1.25478e+05 3.09297e+04 -9.45485e+04 Temperature Pressure (bar) Constr. rmsd 2.95857e+02 -4.70320e+01 1.95051e-04 DD step 2855499 load imb.: force 22.8% Step Time Lambda 2855500 57110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97541e+03 1.23940e+04 4.15965e+01 6.27402e+01 -9.10543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54711e+04 -1.53621e+04 -1.26414e+05 3.12404e+04 -9.51733e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 1.15599e+02 2.12751e-04 DD step 2855999 load imb.: force 19.0% Step Time Lambda 2856000 57120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16160e+03 1.23958e+04 3.41316e+01 5.64674e+01 -9.14281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48150e+04 -1.53824e+04 -1.25978e+05 3.15281e+04 -9.44495e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 -8.53733e+01 1.96983e-04 DD step 2856499 load imb.: force 20.4% Step Time Lambda 2856500 57130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23319e+03 1.24835e+04 4.10915e+01 6.00216e+01 -9.11608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55419e+04 -1.54189e+04 -1.26304e+05 3.12047e+04 -9.50991e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 9.68950e+01 1.98106e-04 DD step 2856999 load imb.: force 22.0% Step Time Lambda 2857000 57140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14388e+03 1.20493e+04 3.48762e+01 9.30395e+01 -9.14630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42831e+04 -1.51393e+04 -1.25564e+05 3.14302e+04 -9.41341e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 1.15261e+02 1.87669e-04 DD step 2857499 load imb.: force 21.4% Step Time Lambda 2857500 57150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15589e+03 1.21148e+04 2.76979e+01 6.73114e+01 -9.11643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45784e+04 -1.52929e+04 -1.25670e+05 3.13467e+04 -9.43232e+04 Temperature Pressure (bar) Constr. rmsd 2.99847e+02 5.57022e+01 2.03104e-04 DD step 2857999 load imb.: force 19.7% Step Time Lambda 2858000 57160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36440e+03 1.22585e+04 3.17778e+01 5.49652e+01 -9.09863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51393e+04 -1.54403e+04 -1.25856e+05 3.16028e+04 -9.42536e+04 Temperature Pressure (bar) Constr. rmsd 3.02296e+02 1.09235e+02 2.03640e-04 DD step 2858499 load imb.: force 18.8% Step Time Lambda 2858500 57170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19862e+03 1.22210e+04 3.47561e+01 7.06349e+01 -9.12951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50560e+04 -1.52525e+04 -1.26079e+05 3.15202e+04 -9.45584e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 4.67704e+01 1.96004e-04 DD step 2858999 load imb.: force 16.7% Step Time Lambda 2859000 57180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07461e+03 1.23121e+04 3.76967e+01 6.58815e+01 -9.10393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46073e+04 -1.51394e+04 -1.25296e+05 3.11654e+04 -9.41304e+04 Temperature Pressure (bar) Constr. rmsd 2.98112e+02 7.75225e+00 1.89062e-04 DD step 2859499 load imb.: force 18.6% Step Time Lambda 2859500 57190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14339e+03 1.19725e+04 2.46309e+01 5.84541e+01 -9.11613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41101e+04 -1.49964e+04 -1.25069e+05 3.11540e+04 -9.39147e+04 Temperature Pressure (bar) Constr. rmsd 2.98004e+02 -5.24930e+00 1.91831e-04 DD step 2859999 load imb.: force 17.6% Step Time Lambda 2860000 57200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03892e+03 1.20985e+04 3.59577e+01 7.22225e+01 -9.11948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46715e+04 -1.52278e+04 -1.25849e+05 3.14138e+04 -9.44348e+04 Temperature Pressure (bar) Constr. rmsd 3.00488e+02 7.99396e+01 2.02178e-04 DD step 2860499 load imb.: force 18.5% Step Time Lambda 2860500 57210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01269e+03 1.22166e+04 1.97357e+01 5.69938e+01 -9.10385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48964e+04 -1.51529e+04 -1.25782e+05 3.14376e+04 -9.43441e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 5.54585e+00 2.08155e-04 DD step 2860999 load imb.: force 18.0% Step Time Lambda 2861000 57220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15763e+03 1.19101e+04 1.56213e+01 6.41496e+01 -9.21667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40118e+04 -1.50837e+04 -1.26115e+05 3.10613e+04 -9.50534e+04 Temperature Pressure (bar) Constr. rmsd 2.97117e+02 -1.94041e+01 1.84927e-04 DD step 2861499 load imb.: force 20.5% Step Time Lambda 2861500 57230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19583e+03 1.21235e+04 3.09365e+01 6.60997e+01 -9.10071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44539e+04 -1.53591e+04 -1.25404e+05 3.13198e+04 -9.40840e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 -1.03777e+01 1.90519e-04 DD step 2861999 load imb.: force 21.1% Step Time Lambda 2862000 57240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97808e+03 1.20582e+04 2.02617e+01 5.22178e+01 -9.12296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50371e+04 -1.51586e+04 -1.26317e+05 3.16604e+04 -9.46562e+04 Temperature Pressure (bar) Constr. rmsd 3.02848e+02 -7.75097e+00 1.88637e-04 DD step 2862499 load imb.: force 18.1% Step Time Lambda 2862500 57250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16743e+03 1.20030e+04 2.60776e+01 3.99972e+01 -9.18382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44813e+04 -1.52009e+04 -1.26284e+05 3.10615e+04 -9.52224e+04 Temperature Pressure (bar) Constr. rmsd 2.97118e+02 -4.63110e+01 1.88954e-04 DD step 2862999 load imb.: force 20.6% Step Time Lambda 2863000 57260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98816e+03 1.22940e+04 2.74157e+01 8.90836e+01 -9.14525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49130e+04 -1.54761e+04 -1.26443e+05 3.13160e+04 -9.51270e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 -2.02130e+01 1.86326e-04 DD step 2863499 load imb.: force 17.3% Step Time Lambda 2863500 57270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09757e+03 1.25180e+04 3.16445e+01 6.16017e+01 -9.08378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52732e+04 -1.54054e+04 -1.25808e+05 3.10199e+04 -9.47876e+04 Temperature Pressure (bar) Constr. rmsd 2.96721e+02 -6.49073e+01 1.93025e-04 DD step 2863999 load imb.: force 22.5% Step Time Lambda 2864000 57280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05248e+03 1.20824e+04 3.05061e+01 7.18577e+01 -9.14159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46925e+04 -1.52199e+04 -1.26091e+05 3.14281e+04 -9.46629e+04 Temperature Pressure (bar) Constr. rmsd 3.00625e+02 -1.25091e+01 1.90088e-04 DD step 2864499 load imb.: force 17.3% Step Time Lambda 2864500 57290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09667e+03 1.22343e+04 2.68591e+01 5.34201e+01 -9.08003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49700e+04 -1.53119e+04 -1.25671e+05 3.13383e+04 -9.43326e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 2.08449e+01 1.93306e-04 DD step 2864999 load imb.: force 20.4% Step Time Lambda 2865000 57300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15947e+03 1.23860e+04 1.76222e+01 6.04868e+01 -9.13303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53653e+04 -1.54082e+04 -1.26480e+05 3.05729e+04 -9.59073e+04 Temperature Pressure (bar) Constr. rmsd 2.92445e+02 3.67996e+01 1.88172e-04 DD step 2865499 load imb.: force 20.9% Step Time Lambda 2865500 57310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97479e+03 1.20920e+04 3.02680e+01 6.16093e+01 -9.10195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46569e+04 -1.53297e+04 -1.25847e+05 3.15714e+04 -9.42761e+04 Temperature Pressure (bar) Constr. rmsd 3.01995e+02 -1.07295e+01 1.97199e-04 DD step 2865999 load imb.: force 18.8% Step Time Lambda 2866000 57320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06714e+03 1.23784e+04 2.35621e+01 6.10571e+01 -9.12744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54335e+04 -1.53139e+04 -1.26492e+05 3.13846e+04 -9.51071e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 8.27281e+01 1.89309e-04 DD step 2866499 load imb.: force 17.2% Step Time Lambda 2866500 57330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07334e+03 1.22063e+04 2.25803e+01 8.07479e+01 -9.12178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46706e+04 -1.52844e+04 -1.25790e+05 3.11684e+04 -9.46214e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 -1.64859e+02 1.91290e-04 DD step 2866999 load imb.: force 16.3% Step Time Lambda 2867000 57340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13094e+03 1.23547e+04 2.55019e+01 7.26051e+01 -9.16152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52034e+04 -1.53955e+04 -1.26630e+05 3.09021e+04 -9.57282e+04 Temperature Pressure (bar) Constr. rmsd 2.95593e+02 2.75882e+01 1.91287e-04 DD step 2867499 load imb.: force 18.0% Step Time Lambda 2867500 57350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01804e+03 1.20666e+04 2.90890e+01 5.74143e+01 -9.13075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47542e+04 -1.52062e+04 -1.26097e+05 3.17016e+04 -9.43952e+04 Temperature Pressure (bar) Constr. rmsd 3.03241e+02 -1.35649e+01 1.93169e-04 DD step 2867999 load imb.: force 21.3% Step Time Lambda 2868000 57360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99112e+03 1.22258e+04 2.96908e+01 6.52650e+01 -9.09933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48756e+04 -1.52535e+04 -1.25810e+05 3.11444e+04 -9.46661e+04 Temperature Pressure (bar) Constr. rmsd 2.97911e+02 6.65879e+00 1.82324e-04 DD step 2868499 load imb.: force 19.2% Step Time Lambda 2868500 57370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01332e+03 1.23371e+04 3.23916e+01 5.21234e+01 -9.06034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54864e+04 -1.53499e+04 -1.26005e+05 3.12611e+04 -9.47438e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 1.08392e+02 1.96413e-04 DD step 2868999 load imb.: force 20.7% Step Time Lambda 2869000 57380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24725e+03 1.21100e+04 3.41472e+01 7.97927e+01 -9.15245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46664e+04 -1.53021e+04 -1.26022e+05 3.12295e+04 -9.47923e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 7.55068e+01 1.85107e-04 DD step 2869499 load imb.: force 17.8% Step Time Lambda 2869500 57390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17131e+03 1.19851e+04 3.75787e+01 5.74547e+01 -9.15417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37951e+04 -1.53138e+04 -1.25399e+05 3.10017e+04 -9.43974e+04 Temperature Pressure (bar) Constr. rmsd 2.96546e+02 5.47523e+01 1.80283e-04 DD step 2869999 load imb.: force 17.6% Step Time Lambda 2870000 57400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03183e+03 1.22416e+04 3.10846e+01 7.45953e+01 -9.06254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41994e+04 -1.51856e+04 -1.24631e+05 3.14016e+04 -9.32297e+04 Temperature Pressure (bar) Constr. rmsd 3.00371e+02 8.14223e+00 1.96468e-04 DD step 2870499 load imb.: force 17.5% Step Time Lambda 2870500 57410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22518e+03 1.23927e+04 3.64684e+01 5.02145e+01 -9.08951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49412e+04 -1.54417e+04 -1.25573e+05 3.11293e+04 -9.44442e+04 Temperature Pressure (bar) Constr. rmsd 2.97767e+02 -1.74646e+01 1.95913e-04 DD step 2870999 load imb.: force 21.5% Step Time Lambda 2871000 57420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24898e+03 1.24181e+04 5.19394e+01 5.55892e+01 -9.14484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46942e+04 -1.54691e+04 -1.25837e+05 3.14000e+04 -9.44371e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 2.67166e+01 2.00489e-04 DD step 2871499 load imb.: force 21.2% Step Time Lambda 2871500 57430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18397e+03 1.21817e+04 5.12495e+01 5.96643e+01 -9.09766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49948e+04 -1.53293e+04 -1.25824e+05 3.14573e+04 -9.43669e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 1.25309e-01 1.94843e-04 DD step 2871999 load imb.: force 19.4% Step Time Lambda 2872000 57440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18113e+03 1.25198e+04 2.86787e+01 7.53960e+01 -9.13717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53139e+04 -1.56033e+04 -1.26484e+05 3.12984e+04 -9.51855e+04 Temperature Pressure (bar) Constr. rmsd 2.99385e+02 -5.38931e+01 1.96817e-04 DD step 2872499 load imb.: force 19.4% Step Time Lambda 2872500 57450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05255e+03 1.21181e+04 3.62853e+01 5.24709e+01 -9.14332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49273e+04 -1.52751e+04 -1.26376e+05 3.14049e+04 -9.49712e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 -2.70575e+01 2.06978e-04 DD step 2872999 load imb.: force 17.7% Step Time Lambda 2873000 57460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11793e+03 1.20233e+04 3.01617e+01 6.46957e+01 -9.15112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42004e+04 -1.51473e+04 -1.25623e+05 3.05149e+04 -9.51079e+04 Temperature Pressure (bar) Constr. rmsd 2.91890e+02 -1.21622e+01 1.82826e-04 DD step 2873499 load imb.: force 18.7% Step Time Lambda 2873500 57470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00784e+03 1.22298e+04 3.16941e+01 7.19535e+01 -9.11486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45983e+04 -1.52104e+04 -1.25616e+05 3.10758e+04 -9.45401e+04 Temperature Pressure (bar) Constr. rmsd 2.97255e+02 1.05967e+01 1.87128e-04 DD step 2873999 load imb.: force 18.0% Step Time Lambda 2874000 57480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19342e+03 1.19935e+04 2.63703e+01 6.05879e+01 -9.05998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46067e+04 -1.52395e+04 -1.25172e+05 3.14481e+04 -9.37240e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 -4.94373e+01 1.85367e-04 DD step 2874499 load imb.: force 19.0% Step Time Lambda 2874500 57490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04151e+03 1.20563e+04 2.64145e+01 6.34469e+01 -9.09836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46567e+04 -1.52646e+04 -1.25717e+05 3.15109e+04 -9.42064e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 3.49475e+01 1.98993e-04 DD step 2874999 load imb.: force 20.7% Step Time Lambda 2875000 57500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97369e+03 1.24328e+04 3.02480e+01 5.96304e+01 -9.07748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51172e+04 -1.53373e+04 -1.25733e+05 3.08311e+04 -9.49018e+04 Temperature Pressure (bar) Constr. rmsd 2.94914e+02 3.30519e+01 2.03335e-04 DD step 2875499 load imb.: force 18.9% Step Time Lambda 2875500 57510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07876e+03 1.23198e+04 3.07765e+01 7.23171e+01 -9.06834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48268e+04 -1.54755e+04 -1.25484e+05 3.08936e+04 -9.45905e+04 Temperature Pressure (bar) Constr. rmsd 2.95513e+02 6.01844e+01 1.86134e-04 DD step 2875999 load imb.: force 18.6% Step Time Lambda 2876000 57520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17958e+03 1.23933e+04 1.65151e+01 7.30116e+01 -9.15048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52393e+04 -1.54048e+04 -1.26486e+05 3.14985e+04 -9.49879e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 -4.09811e+01 2.03509e-04 DD step 2876499 load imb.: force 19.3% Step Time Lambda 2876500 57530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99343e+03 1.24545e+04 2.43239e+01 1.11313e+02 -9.10969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54204e+04 -1.52844e+04 -1.26218e+05 3.17339e+04 -9.44843e+04 Temperature Pressure (bar) Constr. rmsd 3.03550e+02 2.51739e+01 1.96644e-04 DD step 2876999 load imb.: force 18.3% Step Time Lambda 2877000 57540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17260e+03 1.23927e+04 2.37372e+01 7.50399e+01 -9.12384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52506e+04 -1.52968e+04 -1.26122e+05 3.15828e+04 -9.45390e+04 Temperature Pressure (bar) Constr. rmsd 3.02105e+02 7.79677e+01 1.97903e-04 DD step 2877499 load imb.: force 18.9% Step Time Lambda 2877500 57550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21622e+03 1.22179e+04 4.48447e+01 5.97442e+01 -9.09106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41171e+04 -1.53243e+04 -1.24813e+05 3.16465e+04 -9.31668e+04 Temperature Pressure (bar) Constr. rmsd 3.02714e+02 1.45429e+01 2.04296e-04 DD step 2877999 load imb.: force 20.5% Step Time Lambda 2878000 57560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98145e+03 1.23687e+04 3.24964e+01 5.59159e+01 -9.05047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48674e+04 -1.52540e+04 -1.25188e+05 3.15375e+04 -9.36500e+04 Temperature Pressure (bar) Constr. rmsd 3.01672e+02 -2.35962e+01 1.94699e-04 DD step 2878499 load imb.: force 16.8% Step Time Lambda 2878500 57570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88267e+03 1.19908e+04 2.51087e+01 5.98039e+01 -9.09195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39432e+04 -1.50532e+04 -1.24957e+05 3.14062e+04 -9.35512e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 -2.98629e+01 1.91664e-04 DD step 2878999 load imb.: force 20.4% Step Time Lambda 2879000 57580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07107e+03 1.24262e+04 3.82749e+01 8.75024e+01 -9.09042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48669e+04 -1.53536e+04 -1.25502e+05 3.15086e+04 -9.39931e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 -2.77580e+01 1.91276e-04 DD step 2879499 load imb.: force 18.0% Step Time Lambda 2879500 57590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97678e+03 1.20707e+04 3.14954e+01 6.78439e+01 -9.11527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43454e+04 -1.51575e+04 -1.25509e+05 3.20688e+04 -9.34399e+04 Temperature Pressure (bar) Constr. rmsd 3.06754e+02 3.05301e+01 2.11461e-04 DD step 2879999 load imb.: force 19.9% Step Time Lambda 2880000 57600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21936e+03 1.21565e+04 2.84232e+01 7.14052e+01 -9.10429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48088e+04 -1.54122e+04 -1.25788e+05 3.13418e+04 -9.44463e+04 Temperature Pressure (bar) Constr. rmsd 2.99800e+02 7.80177e+01 1.93618e-04 DD step 2880499 load imb.: force 18.8% Step Time Lambda 2880500 57610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15095e+03 1.22994e+04 4.53278e+01 7.87410e+01 -9.13832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44864e+04 -1.54168e+04 -1.25712e+05 3.11679e+04 -9.45441e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 -3.45446e+01 1.83907e-04 DD step 2880999 load imb.: force 20.2% Step Time Lambda 2881000 57620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21866e+03 1.23754e+04 2.64125e+01 5.00427e+01 -9.11787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50686e+04 -1.54463e+04 -1.26023e+05 3.13937e+04 -9.46293e+04 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 -1.24114e+01 1.97243e-04 DD step 2881499 load imb.: force 19.5% Step Time Lambda 2881500 57630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16159e+03 1.20468e+04 2.65192e+01 5.30025e+01 -9.11137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39866e+04 -1.51312e+04 -1.24944e+05 3.15366e+04 -9.34070e+04 Temperature Pressure (bar) Constr. rmsd 3.01663e+02 4.15647e+01 1.94880e-04 DD step 2881999 load imb.: force 18.6% Step Time Lambda 2882000 57640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96248e+03 1.21235e+04 4.73700e+01 4.63702e+01 -9.08654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53625e+04 -1.52895e+04 -1.26338e+05 3.16015e+04 -9.47362e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 4.03846e+01 2.02515e-04 DD step 2882499 load imb.: force 18.1% Step Time Lambda 2882500 57650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98697e+03 1.22872e+04 3.96148e+01 4.35908e+01 -9.06455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59778e+04 -1.53218e+04 -1.26588e+05 3.13720e+04 -9.52157e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 2.23316e+01 1.97266e-04 DD step 2882999 load imb.: force 19.4% Step Time Lambda 2883000 57660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11138e+03 1.23992e+04 2.71981e+01 6.91601e+01 -9.08870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54768e+04 -1.54177e+04 -1.26175e+05 3.16847e+04 -9.44899e+04 Temperature Pressure (bar) Constr. rmsd 3.03079e+02 -5.71403e+01 2.03860e-04 DD step 2883499 load imb.: force 18.4% Step Time Lambda 2883500 57670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32681e+03 1.23683e+04 3.92894e+01 4.73303e+01 -9.14934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46792e+04 -1.53585e+04 -1.25749e+05 3.13514e+04 -9.43980e+04 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 -6.55003e+01 1.99032e-04 DD step 2883999 load imb.: force 22.0% Step Time Lambda 2884000 57680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17174e+03 1.22048e+04 2.76349e+01 4.51581e+01 -9.04756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54107e+04 -1.54498e+04 -1.25887e+05 3.16208e+04 -9.42660e+04 Temperature Pressure (bar) Constr. rmsd 3.02469e+02 2.56367e+01 1.91082e-04 DD step 2884499 load imb.: force 21.5% Step Time Lambda 2884500 57690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17792e+03 1.23626e+04 2.23153e+01 4.66143e+01 -9.12603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53040e+04 -1.54257e+04 -1.26381e+05 3.13978e+04 -9.49828e+04 Temperature Pressure (bar) Constr. rmsd 3.00335e+02 8.95198e+01 1.96607e-04 DD step 2884999 load imb.: force 20.4% Step Time Lambda 2885000 57700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97190e+03 1.23478e+04 2.58495e+01 4.16207e+01 -9.12446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48289e+04 -1.52498e+04 -1.25936e+05 3.15923e+04 -9.43438e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 -6.42008e+01 2.02042e-04 DD step 2885499 load imb.: force 24.7% Step Time Lambda 2885500 57710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90549e+03 1.21333e+04 2.89704e+01 6.44674e+01 -9.10927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43523e+04 -1.50290e+04 -1.25342e+05 3.15528e+04 -9.37890e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 6.53571e+01 1.91511e-04 DD step 2885999 load imb.: force 19.5% Step Time Lambda 2886000 57720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94401e+03 1.22372e+04 3.38808e+01 7.39656e+01 -9.07445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50643e+04 -1.52456e+04 -1.25765e+05 3.10901e+04 -9.46752e+04 Temperature Pressure (bar) Constr. rmsd 2.97392e+02 -1.84168e+01 1.96948e-04 DD step 2886499 load imb.: force 20.7% Step Time Lambda 2886500 57730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04612e+03 1.21409e+04 3.66741e+01 7.34715e+01 -9.08125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54946e+04 -1.51757e+04 -1.26186e+05 3.14257e+04 -9.47600e+04 Temperature Pressure (bar) Constr. rmsd 3.00602e+02 3.99692e+01 1.96736e-04 DD step 2886999 load imb.: force 20.2% Step Time Lambda 2887000 57740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21394e+03 1.24184e+04 1.49705e+01 5.75577e+01 -9.07998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51969e+04 -1.53102e+04 -1.25602e+05 3.18406e+04 -9.37614e+04 Temperature Pressure (bar) Constr. rmsd 3.04570e+02 3.95013e+01 1.99243e-04 DD step 2887499 load imb.: force 18.2% Step Time Lambda 2887500 57750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03255e+03 1.23827e+04 3.13963e+01 7.21738e+01 -9.12275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43210e+04 -1.53434e+04 -1.25373e+05 3.12973e+04 -9.40758e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 5.44488e+00 2.00771e-04 DD step 2887999 load imb.: force 22.4% Step Time Lambda 2888000 57760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14727e+03 1.21628e+04 3.67230e+01 5.77461e+01 -9.10927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50083e+04 -1.52326e+04 -1.25929e+05 3.12984e+04 -9.46306e+04 Temperature Pressure (bar) Constr. rmsd 2.99384e+02 2.35310e+01 2.00557e-04 DD step 2888499 load imb.: force 21.2% Step Time Lambda 2888500 57770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12803e+03 1.24208e+04 2.62582e+01 6.25505e+01 -9.10719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51455e+04 -1.53704e+04 -1.25950e+05 3.19556e+04 -9.39945e+04 Temperature Pressure (bar) Constr. rmsd 3.05671e+02 8.87157e+01 1.96261e-04 DD step 2888999 load imb.: force 22.6% Step Time Lambda 2889000 57780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05926e+03 1.24857e+04 7.82395e+01 6.01320e+01 -9.14681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52985e+04 -1.53429e+04 -1.26426e+05 3.17302e+04 -9.46961e+04 Temperature Pressure (bar) Constr. rmsd 3.03514e+02 2.65201e+01 2.08097e-04 DD step 2889499 load imb.: force 19.6% Step Time Lambda 2889500 57790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05508e+03 1.21541e+04 4.28295e+01 6.45234e+01 -9.08238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54957e+04 -1.52603e+04 -1.26263e+05 3.17698e+04 -9.44935e+04 Temperature Pressure (bar) Constr. rmsd 3.03894e+02 1.76122e+01 1.91411e-04 DD step 2889999 load imb.: force 18.8% Step Time Lambda 2890000 57800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05526e+03 1.19656e+04 1.98360e+01 4.82530e+01 -9.06565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45466e+04 -1.50790e+04 -1.25193e+05 3.15822e+04 -9.36110e+04 Temperature Pressure (bar) Constr. rmsd 3.02099e+02 1.87428e+01 2.00169e-04 DD step 2890499 load imb.: force 25.8% Step Time Lambda 2890500 57810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09335e+03 1.22191e+04 4.40975e+01 4.95569e+01 -9.12379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47993e+04 -1.51395e+04 -1.25771e+05 3.16003e+04 -9.41702e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 -6.29753e+01 1.98048e-04 DD step 2890999 load imb.: force 19.0% Step Time Lambda 2891000 57820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38423e+03 1.22875e+04 3.77171e+01 6.73936e+01 -9.11038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51549e+04 -1.54661e+04 -1.25948e+05 3.18481e+04 -9.40998e+04 Temperature Pressure (bar) Constr. rmsd 3.04642e+02 6.63625e+01 1.91978e-04 DD step 2891499 load imb.: force 19.0% Step Time Lambda 2891500 57830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24685e+03 1.22986e+04 4.91605e+01 5.89808e+01 -9.13512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46960e+04 -1.53243e+04 -1.25718e+05 3.13961e+04 -9.43218e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 7.17475e+01 1.99423e-04 DD step 2891999 load imb.: force 19.6% Step Time Lambda 2892000 57840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09136e+03 1.23981e+04 3.04820e+01 6.03683e+01 -9.13656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44935e+04 -1.53392e+04 -1.25618e+05 3.16199e+04 -9.39980e+04 Temperature Pressure (bar) Constr. rmsd 3.02460e+02 -1.83790e+01 1.96421e-04 DD step 2892499 load imb.: force 17.7% Step Time Lambda 2892500 57850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01443e+03 1.23555e+04 3.89838e+01 6.88311e+01 -9.07412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49775e+04 -1.53287e+04 -1.25570e+05 3.13194e+04 -9.42503e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 -1.71573e+01 1.89987e-04 DD step 2892999 load imb.: force 16.5% Step Time Lambda 2893000 57860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29897e+03 1.23096e+04 2.71052e+01 6.97457e+01 -9.11294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49763e+04 -1.54217e+04 -1.25822e+05 3.21635e+04 -9.36584e+04 Temperature Pressure (bar) Constr. rmsd 3.07659e+02 -5.01568e+01 1.97753e-04 DD step 2893499 load imb.: force 16.9% Step Time Lambda 2893500 57870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08887e+03 1.22765e+04 2.09489e+01 5.36895e+01 -9.13009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45887e+04 -1.51789e+04 -1.25628e+05 3.11125e+04 -9.45159e+04 Temperature Pressure (bar) Constr. rmsd 2.97607e+02 4.73471e+01 1.86488e-04 DD step 2893999 load imb.: force 17.8% Step Time Lambda 2894000 57880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18005e+03 1.23842e+04 3.12905e+01 6.37084e+01 -9.13152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47973e+04 -1.52989e+04 -1.25752e+05 3.14359e+04 -9.43163e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 1.31562e+01 2.02253e-04 DD step 2894499 load imb.: force 18.1% Step Time Lambda 2894500 57890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23352e+03 1.24245e+04 3.93804e+01 6.84837e+01 -9.12892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51392e+04 -1.54524e+04 -1.26115e+05 3.12051e+04 -9.49099e+04 Temperature Pressure (bar) Constr. rmsd 2.98492e+02 -6.76935e+01 1.85586e-04 DD step 2894999 load imb.: force 17.6% Step Time Lambda 2895000 57900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90335e+03 1.21783e+04 4.97253e+01 5.89726e+01 -9.09625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49376e+04 -1.52067e+04 -1.25917e+05 3.10715e+04 -9.48451e+04 Temperature Pressure (bar) Constr. rmsd 2.97214e+02 -2.26925e+01 1.93700e-04 DD step 2895499 load imb.: force 20.1% Step Time Lambda 2895500 57910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06072e+03 1.22683e+04 5.71776e+01 6.39917e+01 -9.04492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49151e+04 -1.52810e+04 -1.25195e+05 3.08254e+04 -9.43698e+04 Temperature Pressure (bar) Constr. rmsd 2.94860e+02 -3.45146e+00 1.86330e-04 DD step 2895999 load imb.: force 19.6% Step Time Lambda 2896000 57920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82742e+03 1.23665e+04 3.39462e+01 5.08914e+01 -9.08304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42825e+04 -1.51621e+04 -1.24996e+05 3.13836e+04 -9.36126e+04 Temperature Pressure (bar) Constr. rmsd 3.00199e+02 -8.45203e+00 1.93304e-04 DD step 2896499 load imb.: force 18.5% Step Time Lambda 2896500 57930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13500e+03 1.23296e+04 3.91530e+01 6.80284e+01 -9.12391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43815e+04 -1.51429e+04 -1.25192e+05 3.13801e+04 -9.38117e+04 Temperature Pressure (bar) Constr. rmsd 3.00166e+02 1.74694e+01 1.91682e-04 DD step 2896999 load imb.: force 21.5% Step Time Lambda 2897000 57940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09288e+03 1.22819e+04 4.07004e+01 5.58186e+01 -9.05052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50308e+04 -1.53306e+04 -1.25395e+05 3.05783e+04 -9.48169e+04 Temperature Pressure (bar) Constr. rmsd 2.92496e+02 3.00664e+01 1.93960e-04 DD step 2897499 load imb.: force 19.8% Step Time Lambda 2897500 57950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89143e+03 1.23351e+04 4.87766e+01 6.90460e+01 -9.03134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50812e+04 -1.51769e+04 -1.25227e+05 3.14782e+04 -9.37490e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 9.40877e+01 1.95411e-04 DD step 2897999 load imb.: force 22.1% Step Time Lambda 2898000 57960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99048e+03 1.19692e+04 4.32878e+01 5.89742e+01 -9.07952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39255e+04 -1.50544e+04 -1.24713e+05 3.11649e+04 -9.35482e+04 Temperature Pressure (bar) Constr. rmsd 2.98108e+02 6.47802e+01 1.89580e-04 DD step 2898499 load imb.: force 24.1% Step Time Lambda 2898500 57970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29251e+03 1.21938e+04 2.21358e+01 5.83387e+01 -9.09816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47235e+04 -1.53100e+04 -1.25448e+05 3.14705e+04 -9.39779e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 -4.86497e+01 1.91970e-04 DD step 2898999 load imb.: force 17.8% Step Time Lambda 2899000 57980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21314e+03 1.22005e+04 4.58783e+01 4.90497e+01 -9.08410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48689e+04 -1.53358e+04 -1.25537e+05 3.13917e+04 -9.41454e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 3.31364e+01 1.91534e-04 DD step 2899499 load imb.: force 18.7% Step Time Lambda 2899500 57990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17691e+03 1.21507e+04 4.34590e+01 9.69141e+01 -9.08263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45359e+04 -1.52038e+04 -1.25098e+05 3.12534e+04 -9.38446e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 -5.00403e+01 1.98392e-04 DD step 2899999 load imb.: force 21.3% Step Time Lambda 2900000 58000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21202e+03 1.21839e+04 3.07654e+01 6.02135e+01 -9.15513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47576e+04 -1.52278e+04 -1.26050e+05 3.13286e+04 -9.47213e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 1.01133e+02 1.99672e-04 DD step 2900499 load imb.: force 18.3% Step Time Lambda 2900500 58010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14024e+03 1.23257e+04 4.01356e+01 6.10294e+01 -9.07199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51465e+04 -1.53420e+04 -1.25641e+05 3.13144e+04 -9.43268e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 1.38694e+01 1.94486e-04 DD step 2900999 load imb.: force 19.2% Step Time Lambda 2901000 58020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94615e+03 1.21399e+04 2.69853e+01 7.34963e+01 -9.15710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49086e+04 -1.52457e+04 -1.26539e+05 3.12821e+04 -9.52567e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 -5.51784e+01 1.96426e-04 DD step 2901499 load imb.: force 21.7% Step Time Lambda 2901500 58030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11268e+03 1.22403e+04 3.51226e+01 6.10845e+01 -9.14162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48393e+04 -1.52308e+04 -1.26037e+05 3.14457e+04 -9.45914e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 5.23460e+01 1.96213e-04 DD step 2901999 load imb.: force 17.4% Step Time Lambda 2902000 58040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01555e+03 1.21273e+04 3.47642e+01 6.92369e+01 -9.02163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49832e+04 -1.52479e+04 -1.25201e+05 3.14895e+04 -9.37110e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 8.64254e+01 1.91010e-04 DD step 2902499 load imb.: force 22.8% Step Time Lambda 2902500 58050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75957e+03 1.23405e+04 3.01974e+01 8.36519e+01 -9.03211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48311e+04 -1.51721e+04 -1.25110e+05 3.14936e+04 -9.36168e+04 Temperature Pressure (bar) Constr. rmsd 3.01251e+02 7.58085e+01 1.82452e-04 DD step 2902999 load imb.: force 18.8% Step Time Lambda 2903000 58060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95417e+03 1.22331e+04 3.07755e+01 7.71003e+01 -9.08547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51856e+04 -1.51949e+04 -1.25940e+05 3.13487e+04 -9.45913e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 -3.42061e+01 1.98766e-04 DD step 2903499 load imb.: force 23.5% Step Time Lambda 2903500 58070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29168e+03 1.23597e+04 2.75040e+01 5.72063e+01 -9.03019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47187e+04 -1.53227e+04 -1.24607e+05 3.13624e+04 -9.32447e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 -4.98400e+01 1.89635e-04 DD step 2903999 load imb.: force 20.0% Step Time Lambda 2904000 58080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94384e+03 1.24110e+04 3.56616e+01 7.08150e+01 -9.00797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58693e+04 -1.52751e+04 -1.25763e+05 3.15474e+04 -9.42154e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 5.75545e+01 1.90630e-04 DD step 2904499 load imb.: force 16.6% Step Time Lambda 2904500 58090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15983e+03 1.23949e+04 3.94481e+01 7.82490e+01 -9.07393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51940e+04 -1.52023e+04 -1.25463e+05 3.14927e+04 -9.39704e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 4.10328e+01 2.04088e-04 DD step 2904999 load imb.: force 19.0% Step Time Lambda 2905000 58100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02474e+03 1.24417e+04 3.97163e+01 6.23162e+01 -9.05528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51047e+04 -1.53524e+04 -1.25442e+05 3.15686e+04 -9.38729e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 -6.59684e+01 1.96076e-04 DD step 2905499 load imb.: force 23.2% Step Time Lambda 2905500 58110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09726e+03 1.24139e+04 4.73790e+01 8.87968e+01 -9.10077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55228e+04 -1.53542e+04 -1.26237e+05 3.14155e+04 -9.48219e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 -4.81984e+01 1.83311e-04 DD step 2905999 load imb.: force 20.2% Step Time Lambda 2906000 58120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92000e+03 1.23744e+04 2.80127e+01 5.27610e+01 -9.12522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50472e+04 -1.52447e+04 -1.26169e+05 3.16302e+04 -9.45387e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 -2.57320e+01 1.91017e-04 DD step 2906499 load imb.: force 20.2% Step Time Lambda 2906500 58130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93003e+03 1.24006e+04 3.02747e+01 5.60455e+01 -9.15055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51083e+04 -1.52134e+04 -1.26410e+05 3.15264e+04 -9.48838e+04 Temperature Pressure (bar) Constr. rmsd 3.01565e+02 -4.25521e+01 1.96676e-04 DD step 2906999 load imb.: force 18.1% Step Time Lambda 2907000 58140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00592e+03 1.24779e+04 2.66168e+01 6.46556e+01 -9.06837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45173e+04 -1.53409e+04 -1.24967e+05 3.16638e+04 -9.33030e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 2.41980e+00 2.11432e-04 DD step 2907499 load imb.: force 19.2% Step Time Lambda 2907500 58150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29376e+03 1.24026e+04 3.90047e+01 7.65687e+01 -9.12570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49062e+04 -1.53355e+04 -1.25687e+05 3.13237e+04 -9.43630e+04 Temperature Pressure (bar) Constr. rmsd 2.99626e+02 -8.85367e+01 1.89874e-04 DD step 2907999 load imb.: force 21.5% Step Time Lambda 2908000 58160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10263e+03 1.23146e+04 3.64553e+01 9.64461e+01 -9.11460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46263e+04 -1.53475e+04 -1.25570e+05 3.11355e+04 -9.44341e+04 Temperature Pressure (bar) Constr. rmsd 2.97827e+02 -1.81168e+01 2.04512e-04 DD step 2908499 load imb.: force 22.8% Step Time Lambda 2908500 58170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83615e+03 1.22523e+04 2.04863e+01 6.61689e+01 -9.14331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44997e+04 -1.52929e+04 -1.26051e+05 3.12958e+04 -9.47547e+04 Temperature Pressure (bar) Constr. rmsd 2.99360e+02 -6.51517e+01 1.95240e-04 DD step 2908999 load imb.: force 20.7% Step Time Lambda 2909000 58180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07736e+03 1.22466e+04 3.69188e+01 5.73489e+01 -9.09047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46884e+04 -1.52207e+04 -1.25396e+05 3.14543e+04 -9.39413e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 -4.40495e+01 2.05343e-04 DD step 2909499 load imb.: force 18.2% Step Time Lambda 2909500 58190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93544e+03 1.21114e+04 4.02515e+01 6.78044e+01 -9.15145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40278e+04 -1.50691e+04 -1.25457e+05 3.13146e+04 -9.41420e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 3.90238e+01 1.97283e-04 DD step 2909999 load imb.: force 19.0% Step Time Lambda 2910000 58200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14680e+03 1.22964e+04 3.45362e+01 5.85630e+01 -9.13349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49065e+04 -1.51465e+04 -1.25852e+05 3.15368e+04 -9.43148e+04 Temperature Pressure (bar) Constr. rmsd 3.01665e+02 -5.24590e+01 2.01726e-04 DD step 2910499 load imb.: force 21.2% Step Time Lambda 2910500 58210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09947e+03 1.24700e+04 3.17859e+01 7.22927e+01 -9.12755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45681e+04 -1.52687e+04 -1.25439e+05 3.12824e+04 -9.41563e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 -4.81980e+01 1.82909e-04 DD step 2910999 load imb.: force 19.1% Step Time Lambda 2911000 58220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16201e+03 1.21328e+04 3.01337e+01 4.67236e+01 -9.07258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46050e+04 -1.52778e+04 -1.25237e+05 3.15055e+04 -9.37313e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 -6.61322e+01 1.98575e-04 DD step 2911499 load imb.: force 19.6% Step Time Lambda 2911500 58230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99229e+03 1.23422e+04 1.79937e+01 7.14577e+01 -9.12721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42717e+04 -1.51297e+04 -1.25250e+05 3.12590e+04 -9.39905e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 7.12781e+01 1.89548e-04 DD step 2911999 load imb.: force 18.4% Step Time Lambda 2912000 58240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23028e+03 1.21528e+04 3.17043e+01 6.84598e+01 -9.17380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47070e+04 -1.51141e+04 -1.26076e+05 3.17922e+04 -9.42836e+04 Temperature Pressure (bar) Constr. rmsd 3.04107e+02 2.64671e+01 1.90572e-04 DD step 2912499 load imb.: force 22.4% Step Time Lambda 2912500 58250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11314e+03 1.24740e+04 3.43380e+01 8.73124e+01 -9.12350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45764e+04 -1.53830e+04 -1.25486e+05 3.15560e+04 -9.39295e+04 Temperature Pressure (bar) Constr. rmsd 3.01849e+02 -8.40346e+01 2.00019e-04 DD step 2912999 load imb.: force 24.5% Step Time Lambda 2913000 58260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91444e+03 1.22205e+04 2.71225e+01 4.58393e+01 -9.07819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46526e+04 -1.51960e+04 -1.25423e+05 3.13340e+04 -9.40886e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -3.69496e+01 2.08990e-04 DD step 2913499 load imb.: force 20.7% Step Time Lambda 2913500 58270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07426e+03 1.23899e+04 3.30396e+01 5.09282e+01 -9.08994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43249e+04 -1.53367e+04 -1.25013e+05 3.18622e+04 -9.31506e+04 Temperature Pressure (bar) Constr. rmsd 3.04777e+02 -1.14428e+02 2.01985e-04 DD step 2913999 load imb.: force 22.5% Step Time Lambda 2914000 58280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08684e+03 1.23323e+04 2.80187e+01 7.45455e+01 -9.10305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49337e+04 -1.52284e+04 -1.25671e+05 3.15513e+04 -9.41196e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 2.31673e+01 1.94595e-04 DD step 2914499 load imb.: force 17.5% Step Time Lambda 2914500 58290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06619e+03 1.21476e+04 4.13372e+01 6.74354e+01 -9.08126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40803e+04 -1.51001e+04 -1.24670e+05 3.14267e+04 -9.32437e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 -3.93760e+00 1.88837e-04 DD step 2914999 load imb.: force 19.9% Step Time Lambda 2915000 58300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21901e+03 1.22667e+04 2.74824e+01 7.87588e+01 -9.15625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47556e+04 -1.53442e+04 -1.26070e+05 3.17768e+04 -9.42935e+04 Temperature Pressure (bar) Constr. rmsd 3.03960e+02 7.50189e+01 1.98959e-04 DD step 2915499 load imb.: force 18.1% Step Time Lambda 2915500 58310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03871e+03 1.23183e+04 3.88808e+01 6.76519e+01 -9.14013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53124e+04 -1.53496e+04 -1.26600e+05 3.15667e+04 -9.50330e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 4.65542e+01 2.05303e-04 DD step 2915999 load imb.: force 18.8% Step Time Lambda 2916000 58320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05311e+03 1.22362e+04 2.84048e+01 6.24330e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51029e+04 -1.52747e+04 -1.26060e+05 3.12763e+04 -9.47832e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 6.54238e+01 1.97928e-04 DD step 2916499 load imb.: force 17.3% Step Time Lambda 2916500 58330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10108e+03 1.23735e+04 3.81027e+01 6.44212e+01 -9.10481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50543e+04 -1.53466e+04 -1.25872e+05 3.12432e+04 -9.46286e+04 Temperature Pressure (bar) Constr. rmsd 2.98857e+02 -8.61136e+00 1.91891e-04 DD step 2916999 load imb.: force 24.2% Step Time Lambda 2917000 58340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00052e+03 1.24353e+04 2.72532e+01 5.79418e+01 -9.11732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51960e+04 -1.53689e+04 -1.26217e+05 3.14862e+04 -9.47309e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 -8.68782e+01 1.88743e-04 DD step 2917499 load imb.: force 19.1% Step Time Lambda 2917500 58350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99994e+03 1.22503e+04 2.55453e+01 7.00737e+01 -9.14042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46032e+04 -1.51843e+04 -1.25846e+05 3.15336e+04 -9.43121e+04 Temperature Pressure (bar) Constr. rmsd 3.01635e+02 -8.17823e+00 1.89295e-04 DD step 2917999 load imb.: force 20.6% Step Time Lambda 2918000 58360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97403e+03 1.22818e+04 4.04781e+01 8.29368e+01 -9.07655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48291e+04 -1.53657e+04 -1.25581e+05 3.16962e+04 -9.38848e+04 Temperature Pressure (bar) Constr. rmsd 3.03190e+02 5.22376e+01 1.97893e-04 DD step 2918499 load imb.: force 20.2% Step Time Lambda 2918500 58370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88666e+03 1.22245e+04 3.17881e+01 6.66099e+01 -9.12167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47340e+04 -1.51807e+04 -1.25922e+05 3.16763e+04 -9.42455e+04 Temperature Pressure (bar) Constr. rmsd 3.03000e+02 2.84092e+01 1.97346e-04 DD step 2918999 load imb.: force 16.8% Step Time Lambda 2919000 58380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08029e+03 1.22184e+04 2.39401e+01 4.62654e+01 -9.12504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47767e+04 -1.51551e+04 -1.25813e+05 3.10741e+04 -9.47392e+04 Temperature Pressure (bar) Constr. rmsd 2.97239e+02 -2.46959e+01 2.02226e-04 DD step 2919499 load imb.: force 19.7% Step Time Lambda 2919500 58390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01915e+03 1.22003e+04 3.78254e+01 5.88516e+01 -9.14328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46552e+04 -1.51623e+04 -1.25934e+05 3.11178e+04 -9.48163e+04 Temperature Pressure (bar) Constr. rmsd 2.97657e+02 2.11032e+00 1.87586e-04 DD step 2919999 load imb.: force 16.3% Step Time Lambda 2920000 58400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25960e+03 1.22209e+04 2.92829e+01 5.72303e+01 -9.09892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48163e+04 -1.53451e+04 -1.25583e+05 3.10135e+04 -9.45699e+04 Temperature Pressure (bar) Constr. rmsd 2.96660e+02 1.45134e+01 1.81270e-04 DD step 2920499 load imb.: force 19.8% Step Time Lambda 2920500 58410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20107e+03 1.23782e+04 1.84834e+01 9.31869e+01 -9.18213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47156e+04 -1.52839e+04 -1.26130e+05 3.15382e+04 -9.45915e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 2.03516e-01 1.97314e-04 DD step 2920999 load imb.: force 21.2% Step Time Lambda 2921000 58420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18075e+03 1.23101e+04 2.46642e+01 7.92345e+01 -9.18518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42569e+04 -1.51817e+04 -1.25696e+05 3.14268e+04 -9.42689e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 6.15012e+00 1.83757e-04 DD step 2921499 load imb.: force 18.2% Step Time Lambda 2921500 58430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00020e+03 1.21524e+04 3.14072e+01 6.77531e+01 -9.09826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41382e+04 -1.52159e+04 -1.25085e+05 3.17971e+04 -9.32879e+04 Temperature Pressure (bar) Constr. rmsd 3.04155e+02 -6.56759e+01 2.11677e-04 DD step 2921999 load imb.: force 17.9% Step Time Lambda 2922000 58440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42269e+03 1.20893e+04 1.78014e+01 9.30528e+01 -9.15789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47032e+04 -1.51643e+04 -1.25824e+05 3.16582e+04 -9.41653e+04 Temperature Pressure (bar) Constr. rmsd 3.02826e+02 4.25997e+01 2.03777e-04 DD step 2922499 load imb.: force 20.0% Step Time Lambda 2922500 58450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27356e+03 1.20767e+04 2.84090e+01 7.71375e+01 -9.08911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44939e+04 -1.50680e+04 -1.24997e+05 3.13130e+04 -9.36843e+04 Temperature Pressure (bar) Constr. rmsd 2.99524e+02 -1.03277e+01 2.02227e-04 DD step 2922999 load imb.: force 18.7% Step Time Lambda 2923000 58460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00807e+03 1.22442e+04 3.51341e+01 5.81187e+01 -9.11654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54886e+04 -1.51781e+04 -1.26487e+05 3.15951e+04 -9.48915e+04 Temperature Pressure (bar) Constr. rmsd 3.02222e+02 4.93512e+01 2.04221e-04 DD step 2923499 load imb.: force 18.0% Step Time Lambda 2923500 58470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10406e+03 1.23370e+04 1.86380e+01 9.72793e+01 -9.11631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58422e+04 -1.53506e+04 -1.26799e+05 3.11203e+04 -9.56787e+04 Temperature Pressure (bar) Constr. rmsd 2.97681e+02 5.74063e+01 1.97447e-04 DD step 2923999 load imb.: force 19.8% Step Time Lambda 2924000 58480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94464e+03 1.22361e+04 2.19985e+01 6.09258e+01 -9.08240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50980e+04 -1.52236e+04 -1.25882e+05 3.16322e+04 -9.42497e+04 Temperature Pressure (bar) Constr. rmsd 3.02577e+02 1.73985e+01 2.05988e-04 DD step 2924499 load imb.: force 19.3% Step Time Lambda 2924500 58490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03122e+03 1.23096e+04 4.59312e+01 4.77547e+01 -9.06701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49778e+04 -1.53570e+04 -1.25570e+05 3.11032e+04 -9.44672e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 -1.37412e+01 1.90079e-04 DD step 2924999 load imb.: force 20.3% Step Time Lambda 2925000 58500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10728e+03 1.21030e+04 3.65288e+01 8.25362e+01 -9.17394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49082e+04 -1.51976e+04 -1.26516e+05 3.10247e+04 -9.54912e+04 Temperature Pressure (bar) Constr. rmsd 2.96767e+02 2.34942e+01 2.01333e-04 DD step 2925499 load imb.: force 17.7% Step Time Lambda 2925500 58510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17286e+03 1.22255e+04 3.93509e+01 4.54835e+01 -9.14752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47756e+04 -1.51577e+04 -1.25925e+05 3.12750e+04 -9.46503e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 2.24055e+01 1.97957e-04 DD step 2925999 load imb.: force 18.5% Step Time Lambda 2926000 58520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13015e+03 1.21276e+04 2.12400e+01 4.62671e+01 -9.16613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44968e+04 -1.52587e+04 -1.26092e+05 3.08017e+04 -9.52899e+04 Temperature Pressure (bar) Constr. rmsd 2.94633e+02 -2.59866e+01 1.91945e-04 DD step 2926499 load imb.: force 18.9% Step Time Lambda 2926500 58530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21750e+03 1.22875e+04 1.71920e+01 7.42715e+01 -9.13325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44477e+04 -1.52744e+04 -1.25458e+05 3.13410e+04 -9.41171e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 1.75684e+01 2.01798e-04 DD step 2926999 load imb.: force 18.2% Step Time Lambda 2927000 58540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19731e+03 1.22247e+04 3.45331e+01 6.35019e+01 -9.10609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43081e+04 -1.52656e+04 -1.25115e+05 3.11557e+04 -9.39589e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 -1.21502e+01 1.98379e-04 DD step 2927499 load imb.: force 16.7% Step Time Lambda 2927500 58550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40501e+03 1.22060e+04 2.60781e+01 6.45575e+01 -9.16003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50298e+04 -1.53348e+04 -1.26263e+05 3.11369e+04 -9.51264e+04 Temperature Pressure (bar) Constr. rmsd 2.97839e+02 6.16104e+00 1.88675e-04 DD step 2927999 load imb.: force 18.3% Step Time Lambda 2928000 58560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19986e+03 1.23518e+04 1.64871e+01 5.09066e+01 -9.11752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49355e+04 -1.53289e+04 -1.25821e+05 3.17231e+04 -9.40975e+04 Temperature Pressure (bar) Constr. rmsd 3.03447e+02 -2.54821e+00 1.85503e-04 DD step 2928499 load imb.: force 18.3% Step Time Lambda 2928500 58570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22511e+03 1.21699e+04 3.27094e+01 6.03589e+01 -9.12334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48628e+04 -1.51901e+04 -1.25798e+05 3.13903e+04 -9.44079e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 -6.44250e+00 1.84203e-04 DD step 2928999 load imb.: force 21.0% Step Time Lambda 2929000 58580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05472e+03 1.23168e+04 3.21070e+01 5.80004e+01 -9.09492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54094e+04 -1.52330e+04 -1.26130e+05 3.14839e+04 -9.46460e+04 Temperature Pressure (bar) Constr. rmsd 3.01159e+02 4.45841e+01 1.90778e-04 DD step 2929499 load imb.: force 22.1% Step Time Lambda 2929500 58590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11673e+03 1.23967e+04 3.36970e+01 8.69678e+01 -9.08059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50506e+04 -1.53939e+04 -1.25616e+05 3.17640e+04 -9.38523e+04 Temperature Pressure (bar) Constr. rmsd 3.03838e+02 6.56922e+01 1.89890e-04 DD step 2929999 load imb.: force 21.1% Step Time Lambda 2930000 58600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15806e+03 1.21650e+04 1.32260e+01 5.48226e+01 -9.11519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42075e+04 -1.52079e+04 -1.25176e+05 3.13988e+04 -9.37774e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 -9.50008e+01 1.85714e-04 DD step 2930499 load imb.: force 19.3% Step Time Lambda 2930500 58610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16220e+03 1.21985e+04 2.33363e+01 8.12617e+01 -9.15408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53158e+04 -1.51567e+04 -1.26548e+05 3.18153e+04 -9.47328e+04 Temperature Pressure (bar) Constr. rmsd 3.04329e+02 -2.47799e+01 2.03928e-04 DD step 2930999 load imb.: force 17.3% Step Time Lambda 2931000 58620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96163e+03 1.21118e+04 4.09649e+01 8.16775e+01 -9.09048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45302e+04 -1.51046e+04 -1.25344e+05 3.13779e+04 -9.39657e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 3.71069e+01 2.09078e-04 DD step 2931499 load imb.: force 18.1% Step Time Lambda 2931500 58630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08939e+03 1.22942e+04 2.81275e+01 4.23547e+01 -9.13335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51640e+04 -1.54015e+04 -1.26445e+05 3.11154e+04 -9.53295e+04 Temperature Pressure (bar) Constr. rmsd 2.97634e+02 7.22682e+01 1.96057e-04 DD step 2931999 load imb.: force 18.5% Step Time Lambda 2932000 58640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11786e+03 1.21359e+04 3.15961e+01 8.19494e+01 -9.08343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52729e+04 -1.52055e+04 -1.25945e+05 3.15036e+04 -9.44417e+04 Temperature Pressure (bar) Constr. rmsd 3.01347e+02 1.37964e+01 1.93269e-04 DD step 2932499 load imb.: force 19.8% Step Time Lambda 2932500 58650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98028e+03 1.22938e+04 2.12142e+01 7.71147e+01 -9.09331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45771e+04 -1.52364e+04 -1.25374e+05 3.11961e+04 -9.41780e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 5.98000e+00 2.03142e-04 DD step 2932999 load imb.: force 17.1% Step Time Lambda 2933000 58660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13998e+03 1.21662e+04 3.85858e+01 5.93025e+01 -9.18467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48819e+04 -1.51988e+04 -1.26523e+05 3.12232e+04 -9.53003e+04 Temperature Pressure (bar) Constr. rmsd 2.98665e+02 -1.15530e+01 1.98417e-04 DD step 2933499 load imb.: force 18.3% Step Time Lambda 2933500 58670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99054e+03 1.24322e+04 4.32021e+01 8.78351e+01 -9.15229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54749e+04 -1.53149e+04 -1.26759e+05 3.13700e+04 -9.53889e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 -3.73528e+01 1.93487e-04 DD step 2933999 load imb.: force 20.7% Step Time Lambda 2934000 58680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97321e+03 1.23180e+04 3.07462e+01 5.20186e+01 -9.12606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46422e+04 -1.51760e+04 -1.25705e+05 3.13680e+04 -9.43370e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 3.10015e+00 1.93393e-04 DD step 2934499 load imb.: force 18.1% Step Time Lambda 2934500 58690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15908e+03 1.21827e+04 1.86863e+01 7.08108e+01 -9.11764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46264e+04 -1.51963e+04 -1.25568e+05 3.20423e+04 -9.35254e+04 Temperature Pressure (bar) Constr. rmsd 3.06500e+02 -2.02561e+01 1.98906e-04 DD step 2934999 load imb.: force 16.9% Step Time Lambda 2935000 58700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30434e+03 1.23404e+04 2.14095e+01 7.28016e+01 -9.14431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50488e+04 -1.54037e+04 -1.26157e+05 3.13268e+04 -9.48298e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 3.93771e+01 1.97368e-04 DD step 2935499 load imb.: force 23.0% Step Time Lambda 2935500 58710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04413e+03 1.24632e+04 2.25089e+01 6.26741e+01 -9.09461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55838e+04 -1.54051e+04 -1.26342e+05 3.12941e+04 -9.50484e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 -3.81077e+01 2.04718e-04 DD step 2935999 load imb.: force 18.5% Step Time Lambda 2936000 58720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16737e+03 1.23852e+04 2.62259e+01 6.90990e+01 -9.08898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49714e+04 -1.53452e+04 -1.25559e+05 3.07292e+04 -9.48293e+04 Temperature Pressure (bar) Constr. rmsd 2.93940e+02 5.29220e+01 1.84381e-04 DD step 2936499 load imb.: force 22.1% Step Time Lambda 2936500 58730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21572e+03 1.20814e+04 2.73362e+01 5.91111e+01 -9.13307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49063e+04 -1.53476e+04 -1.26201e+05 3.14011e+04 -9.48000e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 -4.01912e+01 2.15238e-04 DD step 2936999 load imb.: force 20.2% Step Time Lambda 2937000 58740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04529e+03 1.21397e+04 2.18101e+01 8.78586e+01 -9.11382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44844e+04 -1.52153e+04 -1.25543e+05 3.13497e+04 -9.41935e+04 Temperature Pressure (bar) Constr. rmsd 2.99875e+02 -2.86117e+01 1.94160e-04 DD step 2937499 load imb.: force 20.9% Step Time Lambda 2937500 58750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09161e+03 1.24440e+04 3.81674e+01 6.12907e+01 -9.08687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53436e+04 -1.52997e+04 -1.25877e+05 3.12186e+04 -9.46583e+04 Temperature Pressure (bar) Constr. rmsd 2.98621e+02 2.32706e+00 2.00517e-04 DD step 2937999 load imb.: force 23.9% Step Time Lambda 2938000 58760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21613e+03 1.20770e+04 2.14557e+01 5.72530e+01 -9.15155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43719e+04 -1.51828e+04 -1.25698e+05 3.11306e+04 -9.45677e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 2.31696e+01 2.02719e-04 DD step 2938499 load imb.: force 23.6% Step Time Lambda 2938500 58770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10069e+03 1.24173e+04 2.71769e+01 6.46588e+01 -9.08922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53078e+04 -1.53394e+04 -1.25929e+05 3.13750e+04 -9.45545e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 -1.72687e+01 1.94305e-04 DD step 2938999 load imb.: force 18.6% Step Time Lambda 2939000 58780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25693e+03 1.22896e+04 3.04512e+01 6.06972e+01 -9.14280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50396e+04 -1.52868e+04 -1.26117e+05 3.15442e+04 -9.45724e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 5.74378e+01 1.94637e-04 DD step 2939499 load imb.: force 19.0% Step Time Lambda 2939500 58790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28486e+03 1.21476e+04 3.07748e+01 8.60581e+01 -9.09902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43101e+04 -1.52293e+04 -1.24980e+05 3.15091e+04 -9.34712e+04 Temperature Pressure (bar) Constr. rmsd 3.01400e+02 -6.00952e+01 2.08020e-04 DD step 2939999 load imb.: force 19.5% Step Time Lambda 2940000 58800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94518e+03 1.20717e+04 1.30689e+01 8.01002e+01 -9.12194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39457e+04 -1.51980e+04 -1.25253e+05 3.14335e+04 -9.38195e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 -8.99881e+00 2.00734e-04 DD step 2940499 load imb.: force 19.7% Step Time Lambda 2940500 58810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04693e+03 1.23215e+04 3.26835e+01 7.62511e+01 -9.13068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52896e+04 -1.54391e+04 -1.26558e+05 3.09838e+04 -9.55744e+04 Temperature Pressure (bar) Constr. rmsd 2.96375e+02 -8.62098e+01 1.88230e-04 DD step 2940999 load imb.: force 18.5% Step Time Lambda 2941000 58820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06816e+03 1.23468e+04 2.30837e+01 5.86659e+01 -9.11499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52003e+04 -1.52425e+04 -1.26096e+05 3.14515e+04 -9.46445e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 -2.89405e+01 1.98048e-04 DD step 2941499 load imb.: force 22.1% Step Time Lambda 2941500 58830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24593e+03 1.23124e+04 2.48747e+01 5.59511e+01 -9.13195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48299e+04 -1.52288e+04 -1.25739e+05 3.12026e+04 -9.45364e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 -1.16777e+02 1.98892e-04 DD step 2941999 load imb.: force 18.2% Step Time Lambda 2942000 58840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06325e+03 1.22151e+04 2.52794e+01 6.29925e+01 -9.09499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49527e+04 -1.52811e+04 -1.25817e+05 3.17725e+04 -9.40446e+04 Temperature Pressure (bar) Constr. rmsd 3.03919e+02 6.33600e-01 1.99858e-04 DD step 2942499 load imb.: force 22.6% Step Time Lambda 2942500 58850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15668e+03 1.21357e+04 1.89401e+01 8.62087e+01 -9.08878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53805e+04 -1.52919e+04 -1.26163e+05 3.15450e+04 -9.46176e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 4.18356e+00 1.84612e-04 DD step 2942999 load imb.: force 21.0% Step Time Lambda 2943000 58860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19137e+03 1.22697e+04 3.60355e+01 5.68142e+01 -9.07633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52926e+04 -1.52039e+04 -1.25706e+05 3.10405e+04 -9.46654e+04 Temperature Pressure (bar) Constr. rmsd 2.96918e+02 -2.89987e+00 1.91883e-04 DD step 2943499 load imb.: force 19.3% Step Time Lambda 2943500 58870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00486e+03 1.22077e+04 3.70348e+01 6.97298e+01 -9.05758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51289e+04 -1.52552e+04 -1.25641e+05 3.15161e+04 -9.41245e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 -4.52389e+01 1.88394e-04 DD step 2943999 load imb.: force 19.3% Step Time Lambda 2944000 58880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97023e+03 1.22352e+04 2.96949e+01 6.46528e+01 -9.10102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43145e+04 -1.51845e+04 -1.25209e+05 3.13781e+04 -9.38314e+04 Temperature Pressure (bar) Constr. rmsd 3.00147e+02 -6.14224e+01 2.04722e-04 DD step 2944499 load imb.: force 21.7% Step Time Lambda 2944500 58890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85701e+03 1.24104e+04 2.03535e+01 5.62302e+01 -9.08825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50388e+04 -1.53235e+04 -1.25901e+05 3.10839e+04 -9.48168e+04 Temperature Pressure (bar) Constr. rmsd 2.97333e+02 5.27290e+01 1.93040e-04 DD step 2944999 load imb.: force 20.2% Step Time Lambda 2945000 58900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97619e+03 1.23067e+04 2.71367e+01 5.44013e+01 -9.05923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53081e+04 -1.52707e+04 -1.25807e+05 3.14202e+04 -9.43866e+04 Temperature Pressure (bar) Constr. rmsd 3.00549e+02 -3.54246e+01 1.87229e-04 DD step 2945499 load imb.: force 18.2% Step Time Lambda 2945500 58910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90689e+03 1.21308e+04 3.05051e+01 5.16447e+01 -9.11724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42362e+04 -1.51168e+04 -1.25406e+05 3.16954e+04 -9.37102e+04 Temperature Pressure (bar) Constr. rmsd 3.03182e+02 -1.07451e+02 1.92979e-04 DD step 2945999 load imb.: force 18.7% Step Time Lambda 2946000 58920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22031e+03 1.23402e+04 2.27969e+01 5.42862e+01 -9.08819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47801e+04 -1.52957e+04 -1.25320e+05 3.14038e+04 -9.39164e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 -2.88323e+01 1.94795e-04 DD step 2946499 load imb.: force 21.2% Step Time Lambda 2946500 58930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16446e+03 1.23586e+04 3.88910e+01 7.97073e+01 -9.15964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53188e+04 -1.52888e+04 -1.26562e+05 3.14130e+04 -9.51493e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 -2.90866e+01 2.06781e-04 DD step 2946999 load imb.: force 19.8% Step Time Lambda 2947000 58940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88674e+03 1.23638e+04 3.33941e+01 4.73427e+01 -9.11213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53754e+04 -1.52585e+04 -1.26424e+05 3.16758e+04 -9.47481e+04 Temperature Pressure (bar) Constr. rmsd 3.02995e+02 1.85346e+01 1.94074e-04 DD step 2947499 load imb.: force 20.7% Step Time Lambda 2947500 58950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09085e+03 1.24450e+04 2.93761e+01 4.59196e+01 -9.07809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51282e+04 -1.52845e+04 -1.25582e+05 3.15568e+04 -9.40256e+04 Temperature Pressure (bar) Constr. rmsd 3.01857e+02 1.95556e+00 2.03427e-04 DD step 2947999 load imb.: force 17.1% Step Time Lambda 2948000 58960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05743e+03 1.24727e+04 3.71730e+01 6.73331e+01 -9.13559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44614e+04 -1.52536e+04 -1.25436e+05 3.07911e+04 -9.46453e+04 Temperature Pressure (bar) Constr. rmsd 2.94531e+02 -5.66559e+01 1.89686e-04 DD step 2948499 load imb.: force 24.1% Step Time Lambda 2948500 58970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05332e+03 1.20806e+04 3.48079e+01 6.93746e+01 -9.08822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42708e+04 -1.51998e+04 -1.25115e+05 3.15530e+04 -9.35617e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 6.33822e+00 2.07863e-04 DD step 2948999 load imb.: force 22.0% Step Time Lambda 2949000 58980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03651e+03 1.19188e+04 2.41100e+01 5.12621e+01 -9.14612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41287e+04 -1.51041e+04 -1.25663e+05 3.18637e+04 -9.37997e+04 Temperature Pressure (bar) Constr. rmsd 3.04792e+02 7.79843e+00 1.94441e-04 DD step 2949499 load imb.: force 18.1% Step Time Lambda 2949500 58990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03909e+03 1.22695e+04 2.08390e+01 6.83261e+01 -9.07944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54183e+04 -1.53765e+04 -1.26191e+05 3.12387e+04 -9.49527e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 -2.38230e+00 1.98408e-04 DD step 2949999 load imb.: force 22.5% Step Time Lambda 2950000 59000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89919e+03 1.22131e+04 2.62892e+01 6.61684e+01 -9.06899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50365e+04 -1.50598e+04 -1.25581e+05 3.12824e+04 -9.42990e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 -2.20721e+01 1.97240e-04 DD step 2950499 load imb.: force 20.5% Step Time Lambda 2950500 59010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07853e+03 1.22696e+04 3.83917e+01 6.67804e+01 -9.14946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42973e+04 -1.51708e+04 -1.25509e+05 3.14784e+04 -9.40310e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 7.40914e+00 1.92958e-04 DD step 2950999 load imb.: force 21.5% Step Time Lambda 2951000 59020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01225e+03 1.23146e+04 3.94586e+01 4.34879e+01 -9.09808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51111e+04 -1.53092e+04 -1.25991e+05 3.13782e+04 -9.46132e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 -7.72029e+01 1.99783e-04 DD step 2951499 load imb.: force 25.3% Step Time Lambda 2951500 59030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07721e+03 1.19944e+04 2.71530e+01 5.06922e+01 -9.14626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47461e+04 -1.52227e+04 -1.26282e+05 3.10382e+04 -9.52438e+04 Temperature Pressure (bar) Constr. rmsd 2.96895e+02 1.05526e+02 1.91267e-04 DD step 2951999 load imb.: force 15.9% Step Time Lambda 2952000 59040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96072e+03 1.21278e+04 2.91984e+01 5.72320e+01 -9.09979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42931e+04 -1.51865e+04 -1.25302e+05 3.12550e+04 -9.40475e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 -6.20367e+01 1.96764e-04 DD step 2952499 load imb.: force 17.3% Step Time Lambda 2952500 59050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19071e+03 1.22946e+04 3.17214e+01 5.64108e+01 -9.10166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47944e+04 -1.53847e+04 -1.25622e+05 3.15045e+04 -9.41177e+04 Temperature Pressure (bar) Constr. rmsd 3.01356e+02 7.44160e+01 1.98957e-04 DD step 2952999 load imb.: force 20.0% Step Time Lambda 2953000 59060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92715e+03 1.21312e+04 2.69923e+01 6.46585e+01 -9.05987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52338e+04 -1.51408e+04 -1.25823e+05 3.20715e+04 -9.37518e+04 Temperature Pressure (bar) Constr. rmsd 3.06780e+02 4.90696e+01 1.90457e-04 DD step 2953499 load imb.: force 17.2% Step Time Lambda 2953500 59070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25415e+03 1.22344e+04 3.68854e+01 6.59993e+01 -9.16070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47626e+04 -1.53209e+04 -1.26099e+05 3.18589e+04 -9.42401e+04 Temperature Pressure (bar) Constr. rmsd 3.04746e+02 3.24440e+01 1.99977e-04 DD step 2953999 load imb.: force 18.1% Step Time Lambda 2954000 59080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11715e+03 1.20404e+04 2.18770e+01 5.81372e+01 -9.12454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44563e+04 -1.51401e+04 -1.25604e+05 3.15850e+04 -9.40192e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 -9.75129e+00 1.91594e-04 DD step 2954499 load imb.: force 19.1% Step Time Lambda 2954500 59090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14996e+03 1.22864e+04 2.51469e+01 5.92114e+01 -9.15755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51056e+04 -1.52676e+04 -1.26428e+05 3.13887e+04 -9.50392e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 7.04938e+01 2.00423e-04 DD step 2954999 load imb.: force 19.0% Step Time Lambda 2955000 59100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03121e+03 1.22792e+04 2.47686e+01 6.60331e+01 -9.11640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51790e+04 -1.53349e+04 -1.26277e+05 3.15809e+04 -9.46958e+04 Temperature Pressure (bar) Constr. rmsd 3.02087e+02 2.95281e+00 1.95651e-04 DD step 2955499 load imb.: force 23.5% Step Time Lambda 2955500 59110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24927e+03 1.24045e+04 2.47650e+01 4.37475e+01 -9.10227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56455e+04 -1.53124e+04 -1.26258e+05 3.11507e+04 -9.51076e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 5.77465e+01 1.94004e-04 DD step 2955999 load imb.: force 19.4% Step Time Lambda 2956000 59120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10988e+03 1.22711e+04 2.34867e+01 5.87146e+01 -9.10587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48118e+04 -1.52218e+04 -1.25629e+05 3.09333e+04 -9.46958e+04 Temperature Pressure (bar) Constr. rmsd 2.95892e+02 1.11477e+02 1.99449e-04 DD step 2956499 load imb.: force 25.6% Step Time Lambda 2956500 59130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95399e+03 1.22821e+04 2.75731e+01 7.73962e+01 -9.16936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53311e+04 -1.52699e+04 -1.26954e+05 3.12637e+04 -9.56900e+04 Temperature Pressure (bar) Constr. rmsd 2.99052e+02 2.94528e+01 1.93146e-04 DD step 2956999 load imb.: force 19.5% Step Time Lambda 2957000 59140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88588e+03 1.23453e+04 2.44902e+01 7.46739e+01 -9.09515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54739e+04 -1.52390e+04 -1.26334e+05 3.14529e+04 -9.48812e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 4.23232e+01 1.94453e-04 DD step 2957499 load imb.: force 18.7% Step Time Lambda 2957500 59150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23435e+03 1.22311e+04 3.12758e+01 5.51345e+01 -9.12382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48316e+04 -1.52625e+04 -1.25781e+05 3.10074e+04 -9.47732e+04 Temperature Pressure (bar) Constr. rmsd 2.96600e+02 -9.01144e+01 1.89716e-04 DD step 2957999 load imb.: force 19.6% Step Time Lambda 2958000 59160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18373e+03 1.23859e+04 3.01466e+01 6.33188e+01 -9.15776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43726e+04 -1.54413e+04 -1.25728e+05 3.13341e+04 -9.43944e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 -3.95010e+01 1.97471e-04 DD step 2958499 load imb.: force 18.6% Step Time Lambda 2958500 59170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34705e+03 1.23224e+04 4.09414e+01 4.53106e+01 -9.14212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51438e+04 -1.54541e+04 -1.26263e+05 3.13463e+04 -9.49170e+04 Temperature Pressure (bar) Constr. rmsd 2.99843e+02 -4.43545e+01 1.89444e-04 DD step 2958999 load imb.: force 18.6% Step Time Lambda 2959000 59180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14177e+03 1.22311e+04 3.20499e+01 6.62630e+01 -9.13367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49160e+04 -1.52227e+04 -1.26004e+05 3.13827e+04 -9.46215e+04 Temperature Pressure (bar) Constr. rmsd 3.00191e+02 -6.79747e+00 2.05882e-04 DD step 2959499 load imb.: force 17.8% Step Time Lambda 2959500 59190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10769e+03 1.21577e+04 2.97796e+01 6.32425e+01 -9.10837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47355e+04 -1.52462e+04 -1.25707e+05 3.13247e+04 -9.43823e+04 Temperature Pressure (bar) Constr. rmsd 2.99636e+02 -9.75462e+01 1.88536e-04 DD step 2959999 load imb.: force 21.6% Step Time Lambda 2960000 59200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01960e+03 1.22962e+04 2.75316e+01 5.35066e+01 -9.14193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47654e+04 -1.52706e+04 -1.26058e+05 3.07846e+04 -9.52739e+04 Temperature Pressure (bar) Constr. rmsd 2.94469e+02 -3.63350e-02 1.94411e-04 DD step 2960499 load imb.: force 21.0% Step Time Lambda 2960500 59210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90890e+03 1.20216e+04 3.88952e+01 5.34395e+01 -9.09671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47194e+04 -1.51013e+04 -1.25765e+05 3.11460e+04 -9.46189e+04 Temperature Pressure (bar) Constr. rmsd 2.97926e+02 1.12931e+01 1.93332e-04 DD step 2960999 load imb.: force 16.7% Step Time Lambda 2961000 59220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35449e+03 1.21103e+04 1.84798e+01 5.05568e+01 -9.16895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53871e+04 -1.53663e+04 -1.26909e+05 3.14507e+04 -9.54584e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 -4.98470e+01 1.92920e-04 DD step 2961499 load imb.: force 19.0% Step Time Lambda 2961500 59230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92853e+03 1.21912e+04 4.44244e+01 6.43217e+01 -9.09309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49469e+04 -1.51572e+04 -1.25806e+05 3.15235e+04 -9.42830e+04 Temperature Pressure (bar) Constr. rmsd 3.01537e+02 2.05391e+00 1.98794e-04 DD step 2961999 load imb.: force 24.5% Step Time Lambda 2962000 59240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80344e+03 1.23276e+04 2.29537e+01 7.23268e+01 -9.08445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45261e+04 -1.51939e+04 -1.25338e+05 3.17278e+04 -9.36104e+04 Temperature Pressure (bar) Constr. rmsd 3.03492e+02 -1.13456e+00 2.12392e-04 DD step 2962499 load imb.: force 18.7% Step Time Lambda 2962500 59250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02590e+03 1.22552e+04 3.71040e+01 5.34570e+01 -9.11622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48375e+04 -1.52546e+04 -1.25883e+05 3.12400e+04 -9.46425e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 8.90283e+01 1.86337e-04 DD step 2962999 load imb.: force 24.6% Step Time Lambda 2963000 59260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86340e+03 1.21622e+04 2.07533e+01 6.71423e+01 -9.12057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45933e+04 -1.51489e+04 -1.25834e+05 3.18041e+04 -9.40304e+04 Temperature Pressure (bar) Constr. rmsd 3.04221e+02 -2.05131e+01 2.09332e-04 DD step 2963499 load imb.: force 20.2% Step Time Lambda 2963500 59270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02706e+03 1.21438e+04 2.76489e+01 6.21002e+01 -9.13648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47858e+04 -1.53810e+04 -1.26271e+05 3.15982e+04 -9.46728e+04 Temperature Pressure (bar) Constr. rmsd 3.02252e+02 8.89816e+01 2.11022e-04 DD step 2963999 load imb.: force 18.0% Step Time Lambda 2964000 59280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10753e+03 1.20891e+04 3.90813e+01 4.49183e+01 -9.08862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43921e+04 -1.51887e+04 -1.25187e+05 3.11178e+04 -9.40687e+04 Temperature Pressure (bar) Constr. rmsd 2.97657e+02 -3.34975e+01 1.94263e-04 DD step 2964499 load imb.: force 20.4% Step Time Lambda 2964500 59290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98591e+03 1.23797e+04 2.24887e+01 4.26469e+01 -9.10712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55715e+04 -1.52804e+04 -1.26492e+05 3.13423e+04 -9.51501e+04 Temperature Pressure (bar) Constr. rmsd 2.99805e+02 2.47835e+01 2.00268e-04 DD step 2964999 load imb.: force 20.8% Step Time Lambda 2965000 59300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09396e+03 1.23408e+04 2.22563e+01 5.23832e+01 -9.14650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54003e+04 -1.53013e+04 -1.26657e+05 3.12822e+04 -9.53749e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 -1.06238e+01 2.00300e-04 DD step 2965499 load imb.: force 26.5% Step Time Lambda 2965500 59310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14028e+03 1.20126e+04 2.23950e+01 6.35744e+01 -9.19467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46252e+04 -1.52159e+04 -1.26549e+05 3.13343e+04 -9.52146e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 -1.08109e+01 1.91993e-04 DD step 2965999 load imb.: force 19.0% Step Time Lambda 2966000 59320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03179e+03 1.23189e+04 4.24538e+01 6.79510e+01 -9.13461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46381e+04 -1.52904e+04 -1.25813e+05 3.11258e+04 -9.46876e+04 Temperature Pressure (bar) Constr. rmsd 2.97734e+02 -1.02855e+00 1.93523e-04 DD step 2966499 load imb.: force 18.7% Step Time Lambda 2966500 59330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20437e+03 1.21523e+04 1.54255e+01 8.34534e+01 -9.10937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45619e+04 -1.52922e+04 -1.25492e+05 3.17670e+04 -9.37252e+04 Temperature Pressure (bar) Constr. rmsd 3.03867e+02 5.99825e+01 1.99324e-04 DD step 2966999 load imb.: force 19.0% Step Time Lambda 2967000 59340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09730e+03 1.21528e+04 2.61427e+01 5.98107e+01 -9.16723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47371e+04 -1.51585e+04 -1.26232e+05 3.15064e+04 -9.47254e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 3.29503e+01 2.03775e-04 DD step 2967499 load imb.: force 23.9% Step Time Lambda 2967500 59350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02234e+03 1.24811e+04 2.66614e+01 6.04571e+01 -9.12438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53477e+04 -1.53240e+04 -1.26325e+05 3.15934e+04 -9.47315e+04 Temperature Pressure (bar) Constr. rmsd 3.02206e+02 2.59942e+01 1.98884e-04 DD step 2967999 load imb.: force 18.5% Step Time Lambda 2968000 59360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19037e+03 1.22433e+04 2.03342e+01 7.57419e+01 -9.15221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44929e+04 -1.51610e+04 -1.25646e+05 3.10568e+04 -9.45894e+04 Temperature Pressure (bar) Constr. rmsd 2.97074e+02 -7.01730e+01 1.89282e-04 DD step 2968499 load imb.: force 21.0% Step Time Lambda 2968500 59370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99986e+03 1.21818e+04 3.20657e+01 4.32313e+01 -9.15176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41202e+04 -1.50778e+04 -1.25459e+05 3.09289e+04 -9.45297e+04 Temperature Pressure (bar) Constr. rmsd 2.95850e+02 9.12879e+00 1.90875e-04 DD step 2968999 load imb.: force 21.5% Step Time Lambda 2969000 59380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10274e+03 1.24621e+04 2.76846e+01 7.03353e+01 -9.10712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48298e+04 -1.53201e+04 -1.25558e+05 3.11275e+04 -9.44308e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 -3.03993e+01 1.91207e-04 DD step 2969499 load imb.: force 18.5% Step Time Lambda 2969500 59390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91200e+03 1.21999e+04 2.26209e+01 5.47023e+01 -9.10609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53794e+04 -1.53004e+04 -1.26552e+05 3.11809e+04 -9.53707e+04 Temperature Pressure (bar) Constr. rmsd 2.98261e+02 9.31599e+01 1.92566e-04 DD step 2969999 load imb.: force 24.6% Step Time Lambda 2970000 59400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19886e+03 1.21951e+04 3.93611e+01 7.96445e+01 -9.10833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48116e+04 -1.53150e+04 -1.25697e+05 3.14915e+04 -9.42054e+04 Temperature Pressure (bar) Constr. rmsd 3.01232e+02 -1.68410e+01 2.04349e-04 DD step 2970499 load imb.: force 18.6% Step Time Lambda 2970500 59410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85911e+03 1.21305e+04 3.34263e+01 7.51281e+01 -9.12985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44020e+04 -1.51087e+04 -1.25711e+05 3.14781e+04 -9.42330e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 3.05052e+01 1.94951e-04 DD step 2970999 load imb.: force 18.5% Step Time Lambda 2971000 59420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06213e+03 1.23796e+04 2.40738e+01 5.79842e+01 -9.06982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49028e+04 -1.52767e+04 -1.25354e+05 3.17992e+04 -9.35548e+04 Temperature Pressure (bar) Constr. rmsd 3.04175e+02 1.09594e+02 1.99335e-04 DD step 2971499 load imb.: force 18.2% Step Time Lambda 2971500 59430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22729e+03 1.22872e+04 2.25560e+01 6.58085e+01 -9.10516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47820e+04 -1.52814e+04 -1.25512e+05 3.11238e+04 -9.43883e+04 Temperature Pressure (bar) Constr. rmsd 2.97714e+02 3.64124e+01 2.00078e-04 DD step 2971999 load imb.: force 25.2% Step Time Lambda 2972000 59440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09157e+03 1.21480e+04 5.10885e+01 7.21459e+01 -9.10898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51462e+04 -1.52351e+04 -1.26108e+05 3.16902e+04 -9.44181e+04 Temperature Pressure (bar) Constr. rmsd 3.03133e+02 -1.52441e+01 1.96571e-04 DD step 2972499 load imb.: force 22.0% Step Time Lambda 2972500 59450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26578e+03 1.23178e+04 2.04123e+01 6.09209e+01 -9.11650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45087e+04 -1.54370e+04 -1.25446e+05 3.15286e+04 -9.39173e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 -1.21795e+02 1.98726e-04 DD step 2972999 load imb.: force 19.6% Step Time Lambda 2973000 59460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22494e+03 1.23007e+04 3.91659e+01 5.00778e+01 -9.12029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52345e+04 -1.53218e+04 -1.26144e+05 3.12355e+04 -9.49089e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 -9.69483e+01 2.04722e-04 DD step 2973499 load imb.: force 20.0% Step Time Lambda 2973500 59470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04682e+03 1.23157e+04 3.03095e+01 5.60164e+01 -9.07912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46470e+04 -1.53155e+04 -1.25305e+05 3.11530e+04 -9.41518e+04 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 -1.99789e+01 1.98795e-04 DD step 2973999 load imb.: force 17.2% Step Time Lambda 2974000 59480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16015e+03 1.20813e+04 1.88933e+01 7.17917e+01 -9.13583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42001e+04 -1.51038e+04 -1.25330e+05 3.09061e+04 -9.44240e+04 Temperature Pressure (bar) Constr. rmsd 2.95632e+02 3.18130e+01 1.93505e-04 DD step 2974499 load imb.: force 18.6% Step Time Lambda 2974500 59490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83378e+03 1.24539e+04 4.14314e+01 4.47825e+01 -9.11054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46224e+04 -1.52679e+04 -1.25622e+05 3.14305e+04 -9.41912e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 -1.50831e+01 1.98496e-04 DD step 2974999 load imb.: force 18.2% Step Time Lambda 2975000 59500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14289e+03 1.21796e+04 3.95186e+01 6.26606e+01 -9.15441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45816e+04 -1.52452e+04 -1.25946e+05 3.12469e+04 -9.46993e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 -2.15428e+01 1.89399e-04 DD step 2975499 load imb.: force 19.5% Step Time Lambda 2975500 59510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14403e+03 1.22204e+04 4.47136e+01 6.35488e+01 -9.10365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48592e+04 -1.51576e+04 -1.25581e+05 3.13324e+04 -9.42481e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 3.64738e+01 1.99956e-04 DD step 2975999 load imb.: force 18.3% Step Time Lambda 2976000 59520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12484e+03 1.20309e+04 2.56387e+01 6.67473e+01 -9.12182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50848e+04 -1.51888e+04 -1.26244e+05 3.12969e+04 -9.49467e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 1.17407e+02 2.00239e-04 DD step 2976499 load imb.: force 20.3% Step Time Lambda 2976500 59530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92096e+03 1.23057e+04 2.23476e+01 5.56515e+01 -9.12214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45182e+04 -1.52521e+04 -1.25687e+05 3.14263e+04 -9.42608e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -3.91954e+01 1.86953e-04 DD step 2976999 load imb.: force 19.6% Step Time Lambda 2977000 59540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01282e+03 1.21399e+04 3.17017e+01 7.06293e+01 -9.12756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45486e+04 -1.52595e+04 -1.25829e+05 3.15252e+04 -9.43034e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 3.20852e+01 1.94580e-04 DD step 2977499 load imb.: force 21.3% Step Time Lambda 2977500 59550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16803e+03 1.22861e+04 2.67574e+01 5.53072e+01 -9.14905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49570e+04 -1.53198e+04 -1.26231e+05 3.08330e+04 -9.53980e+04 Temperature Pressure (bar) Constr. rmsd 2.94932e+02 -5.78288e+01 1.93355e-04 DD step 2977999 load imb.: force 22.3% Step Time Lambda 2978000 59560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02420e+03 1.21882e+04 2.05321e+01 8.96144e+01 -9.08856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45122e+04 -1.51912e+04 -1.25266e+05 3.11626e+04 -9.41038e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 -3.62054e+01 1.90465e-04 DD step 2978499 load imb.: force 21.1% Step Time Lambda 2978500 59570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10310e+03 1.22857e+04 3.61058e+01 5.60577e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52279e+04 -1.53763e+04 -1.26314e+05 3.13195e+04 -9.49942e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 -3.82911e+01 1.97043e-04 DD step 2978999 load imb.: force 19.5% Step Time Lambda 2979000 59580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06416e+03 1.21480e+04 3.60774e+01 4.83497e+01 -9.10374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48125e+04 -1.52626e+04 -1.25816e+05 3.13061e+04 -9.45097e+04 Temperature Pressure (bar) Constr. rmsd 2.99458e+02 2.32919e+01 1.98865e-04 DD step 2979499 load imb.: force 18.8% Step Time Lambda 2979500 59590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00872e+03 1.26298e+04 4.64563e+01 4.20408e+01 -9.08042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52679e+04 -1.52951e+04 -1.25640e+05 3.10955e+04 -9.45448e+04 Temperature Pressure (bar) Constr. rmsd 2.97444e+02 -4.59923e+01 1.86397e-04 DD step 2979999 load imb.: force 17.8% Step Time Lambda 2980000 59600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00040e+03 1.24550e+04 2.52690e+01 4.43834e+01 -9.07345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52164e+04 -1.53644e+04 -1.25790e+05 3.10343e+04 -9.47559e+04 Temperature Pressure (bar) Constr. rmsd 2.96859e+02 1.84502e+01 1.95344e-04 DD step 2980499 load imb.: force 16.8% Step Time Lambda 2980500 59610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27914e+03 1.22787e+04 2.53324e+01 5.10620e+01 -9.07393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50653e+04 -1.53800e+04 -1.25550e+05 3.17391e+04 -9.38111e+04 Temperature Pressure (bar) Constr. rmsd 3.03600e+02 1.83319e+01 1.98539e-04 DD step 2980999 load imb.: force 17.3% Step Time Lambda 2981000 59620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14776e+03 1.18810e+04 3.41982e+01 8.16763e+01 -9.16146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46570e+04 -1.52398e+04 -1.26367e+05 3.09803e+04 -9.53865e+04 Temperature Pressure (bar) Constr. rmsd 2.96342e+02 6.19061e+01 1.88997e-04 DD step 2981499 load imb.: force 20.1% Step Time Lambda 2981500 59630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92434e+03 1.23826e+04 3.01455e+01 5.12714e+01 -9.10619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51841e+04 -1.53206e+04 -1.26178e+05 3.13273e+04 -9.48510e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 -1.12466e+01 1.88444e-04 DD step 2981999 load imb.: force 21.4% Step Time Lambda 2982000 59640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01568e+03 1.24321e+04 3.12821e+01 4.62923e+01 -9.10270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50456e+04 -1.52884e+04 -1.25836e+05 3.14519e+04 -9.43838e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 6.60731e+00 1.94146e-04 DD step 2982499 load imb.: force 22.0% Step Time Lambda 2982500 59650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03313e+03 1.21326e+04 2.79734e+01 6.23321e+01 -9.15743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53331e+04 -1.52069e+04 -1.26858e+05 3.18948e+04 -9.49634e+04 Temperature Pressure (bar) Constr. rmsd 3.05090e+02 5.25651e+01 1.99533e-04 DD step 2982999 load imb.: force 20.0% Step Time Lambda 2983000 59660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90123e+03 1.23069e+04 2.30161e+01 5.70029e+01 -9.16777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.52302e+04 -1.26290e+05 3.17363e+04 -9.45533e+04 Temperature Pressure (bar) Constr. rmsd 3.03573e+02 -6.02957e+01 1.97517e-04 DD step 2983499 load imb.: force 21.4% Step Time Lambda 2983500 59670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06757e+03 1.23506e+04 3.44137e+01 6.35032e+01 -9.12677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45649e+04 -1.53760e+04 -1.25692e+05 3.12500e+04 -9.44424e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 -3.29150e+01 2.01286e-04 DD step 2983999 load imb.: force 18.8% Step Time Lambda 2984000 59680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02607e+03 1.23906e+04 5.51495e+01 7.96817e+01 -9.12473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46354e+04 -1.52949e+04 -1.25626e+05 3.17819e+04 -9.38442e+04 Temperature Pressure (bar) Constr. rmsd 3.04010e+02 3.76823e+01 1.99031e-04 DD step 2984499 load imb.: force 18.3% Step Time Lambda 2984500 59690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19756e+03 1.23091e+04 3.42272e+01 1.21985e+02 -9.12293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44285e+04 -1.53057e+04 -1.25301e+05 3.11824e+04 -9.41183e+04 Temperature Pressure (bar) Constr. rmsd 2.98274e+02 3.64904e+01 1.94264e-04 DD step 2984999 load imb.: force 22.8% Step Time Lambda 2985000 59700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15460e+03 1.19842e+04 2.61622e+01 7.06935e+01 -9.11536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45309e+04 -1.52269e+04 -1.25676e+05 3.13063e+04 -9.43694e+04 Temperature Pressure (bar) Constr. rmsd 2.99460e+02 4.15378e+01 1.86063e-04 DD step 2985499 load imb.: force 21.3% Step Time Lambda 2985500 59710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20164e+03 1.23064e+04 2.69148e+01 7.14061e+01 -9.11693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52652e+04 -1.54841e+04 -1.26312e+05 3.12776e+04 -9.50345e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 -3.27233e+01 2.01201e-04 DD step 2985999 load imb.: force 23.6% Step Time Lambda 2986000 59720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11771e+03 1.21572e+04 2.78463e+01 5.38932e+01 -9.06132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52536e+04 -1.53387e+04 -1.25849e+05 3.16393e+04 -9.42097e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 -2.47399e+01 1.98629e-04 DD step 2986499 load imb.: force 23.6% Step Time Lambda 2986500 59730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08062e+03 1.23485e+04 1.99612e+01 5.94959e+01 -9.13202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46658e+04 -1.52958e+04 -1.25773e+05 3.18727e+04 -9.39006e+04 Temperature Pressure (bar) Constr. rmsd 3.04878e+02 2.94174e+01 2.01742e-04 DD step 2986999 load imb.: force 20.3% Step Time Lambda 2987000 59740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09702e+03 1.22997e+04 2.63162e+01 7.05863e+01 -9.11553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46768e+04 -1.52468e+04 -1.25585e+05 3.15720e+04 -9.40132e+04 Temperature Pressure (bar) Constr. rmsd 3.02001e+02 -3.23343e+01 2.02725e-04 DD step 2987499 load imb.: force 17.3% Step Time Lambda 2987500 59750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86059e+03 1.24594e+04 3.37313e+01 5.78987e+01 -9.07880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49639e+04 -1.51521e+04 -1.25492e+05 3.15523e+04 -9.39400e+04 Temperature Pressure (bar) Constr. rmsd 3.01813e+02 -4.58434e+00 1.92319e-04 DD step 2987999 load imb.: force 20.3% Step Time Lambda 2988000 59760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06783e+03 1.24639e+04 2.03059e+01 7.56591e+01 -9.10759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45921e+04 -1.53138e+04 -1.25354e+05 3.10902e+04 -9.42638e+04 Temperature Pressure (bar) Constr. rmsd 2.97393e+02 1.68455e+01 1.97114e-04 DD step 2988499 load imb.: force 19.6% Step Time Lambda 2988500 59770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94000e+03 1.22769e+04 2.76031e+01 5.16593e+01 -9.08816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44215e+04 -1.52220e+04 -1.25229e+05 3.13958e+04 -9.38332e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 -2.69854e+01 1.96971e-04 DD step 2988999 load imb.: force 22.1% Step Time Lambda 2989000 59780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06112e+03 1.22600e+04 2.87583e+01 6.09383e+01 -9.15239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48885e+04 -1.51543e+04 -1.26156e+05 3.07308e+04 -9.54250e+04 Temperature Pressure (bar) Constr. rmsd 2.93955e+02 -8.30783e+01 1.99425e-04 DD step 2989499 load imb.: force 17.1% Step Time Lambda 2989500 59790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00974e+03 1.19968e+04 4.37106e+01 4.73635e+01 -9.12482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40916e+04 -1.50543e+04 -1.25296e+05 3.12413e+04 -9.40551e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 -2.99570e+00 2.00876e-04 DD step 2989999 load imb.: force 22.5% Step Time Lambda 2990000 59800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01414e+03 1.23942e+04 3.71540e+01 8.34975e+01 -9.14823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45831e+04 -1.52684e+04 -1.25805e+05 3.15082e+04 -9.42967e+04 Temperature Pressure (bar) Constr. rmsd 3.01391e+02 -4.24615e+01 1.94038e-04 DD step 2990499 load imb.: force 20.1% Step Time Lambda 2990500 59810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02998e+03 1.24705e+04 4.08451e+01 5.29063e+01 -9.05036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56546e+04 -1.53682e+04 -1.25932e+05 3.12497e+04 -9.46826e+04 Temperature Pressure (bar) Constr. rmsd 2.98919e+02 4.05356e+01 1.95602e-04 DD step 2990999 load imb.: force 23.1% Step Time Lambda 2991000 59820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05529e+03 1.22052e+04 4.09090e+01 7.05124e+01 -9.07799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55805e+04 -1.53879e+04 -1.26376e+05 3.13984e+04 -9.49780e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 1.10553e+01 1.92152e-04 DD step 2991499 load imb.: force 20.9% Step Time Lambda 2991500 59830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00962e+03 1.23547e+04 2.83412e+01 6.39804e+01 -9.08254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45087e+04 -1.52508e+04 -1.25128e+05 3.13024e+04 -9.38258e+04 Temperature Pressure (bar) Constr. rmsd 2.99423e+02 -3.78991e+01 1.99815e-04 DD step 2991999 load imb.: force 20.3% Step Time Lambda 2992000 59840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16851e+03 1.22872e+04 3.09616e+01 6.62088e+01 -9.10758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46578e+04 -1.52003e+04 -1.25381e+05 3.09974e+04 -9.43836e+04 Temperature Pressure (bar) Constr. rmsd 2.96505e+02 5.16888e+01 1.85198e-04 DD step 2992499 load imb.: force 16.7% Step Time Lambda 2992500 59850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92142e+03 1.25375e+04 2.36065e+01 5.07240e+01 -9.12857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56060e+04 -1.52953e+04 -1.26654e+05 3.11544e+04 -9.54993e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 -2.90906e+01 2.06893e-04 DD step 2992999 load imb.: force 20.1% Step Time Lambda 2993000 59860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00952e+03 1.20231e+04 3.01582e+01 5.80017e+01 -9.10686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48058e+04 -1.51331e+04 -1.25887e+05 3.17602e+04 -9.41264e+04 Temperature Pressure (bar) Constr. rmsd 3.03802e+02 -2.12300e+01 1.97494e-04 DD step 2993499 load imb.: force 21.3% Step Time Lambda 2993500 59870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97161e+03 1.21217e+04 2.19201e+01 5.77792e+01 -9.07263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48667e+04 -1.52085e+04 -1.25628e+05 3.13174e+04 -9.43111e+04 Temperature Pressure (bar) Constr. rmsd 2.99566e+02 -4.00676e+00 2.08759e-04 DD step 2993999 load imb.: force 21.4% Step Time Lambda 2994000 59880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97603e+03 1.22171e+04 3.70360e+01 5.96317e+01 -9.09927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47934e+04 -1.51679e+04 -1.25664e+05 3.14456e+04 -9.42187e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 2.40758e+01 1.98085e-04 DD step 2994499 load imb.: force 21.4% Step Time Lambda 2994500 59890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06702e+03 1.21272e+04 4.81031e+01 7.03820e+01 -9.12407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48689e+04 -1.52384e+04 -1.26035e+05 3.13850e+04 -9.46504e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 -6.58088e+01 1.78869e-04 DD step 2994999 load imb.: force 22.9% Step Time Lambda 2995000 59900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03259e+03 1.21696e+04 3.76638e+01 6.12257e+01 -9.12013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45757e+04 -1.51824e+04 -1.25658e+05 3.14337e+04 -9.42246e+04 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 -1.73332e+01 1.90552e-04 DD step 2995499 load imb.: force 21.4% Step Time Lambda 2995500 59910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00226e+03 1.24040e+04 3.07279e+01 5.18142e+01 -9.14176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47360e+04 -1.53208e+04 -1.25986e+05 3.09929e+04 -9.49928e+04 Temperature Pressure (bar) Constr. rmsd 2.96462e+02 -9.51999e+01 1.92375e-04 DD step 2995999 load imb.: force 23.3% Step Time Lambda 2996000 59920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92718e+03 1.24275e+04 3.35395e+01 5.44803e+01 -9.14462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49934e+04 -1.52664e+04 -1.26263e+05 3.15957e+04 -9.46676e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 4.14879e+01 1.99506e-04 DD step 2996499 load imb.: force 23.5% Step Time Lambda 2996500 59930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20282e+03 1.20873e+04 2.44775e+01 8.43893e+01 -9.13896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42110e+04 -1.51430e+04 -1.25345e+05 3.08387e+04 -9.45060e+04 Temperature Pressure (bar) Constr. rmsd 2.94987e+02 -1.42586e+01 1.93571e-04 DD step 2996999 load imb.: force 16.8% Step Time Lambda 2997000 59940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03084e+03 1.22119e+04 3.31730e+01 7.25354e+01 -9.08286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49072e+04 -1.51641e+04 -1.25552e+05 3.19233e+04 -9.36282e+04 Temperature Pressure (bar) Constr. rmsd 3.05362e+02 4.89916e+01 2.08882e-04 DD step 2997499 load imb.: force 19.3% Step Time Lambda 2997500 59950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01867e+03 1.21673e+04 1.91020e+01 7.40142e+01 -9.13908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52734e+04 -1.51998e+04 -1.26585e+05 3.16736e+04 -9.49113e+04 Temperature Pressure (bar) Constr. rmsd 3.02973e+02 3.08765e+01 2.04239e-04 DD step 2997999 load imb.: force 18.8% Step Time Lambda 2998000 59960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16738e+03 1.21376e+04 2.97903e+01 6.68506e+01 -9.12937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48495e+04 -1.51897e+04 -1.25931e+05 3.17347e+04 -9.41966e+04 Temperature Pressure (bar) Constr. rmsd 3.03558e+02 4.35446e+01 1.94767e-04 DD step 2998499 load imb.: force 19.4% Step Time Lambda 2998500 59970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01046e+03 1.22288e+04 1.86262e+01 6.80911e+01 -9.09462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48217e+04 -1.52370e+04 -1.25679e+05 3.22149e+04 -9.34641e+04 Temperature Pressure (bar) Constr. rmsd 3.08151e+02 4.40190e+01 2.10774e-04 DD step 2998999 load imb.: force 18.6% Step Time Lambda 2999000 59980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06608e+03 1.21968e+04 2.71724e+01 7.29435e+01 -9.07652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50337e+04 -1.53073e+04 -1.25743e+05 3.12523e+04 -9.44908e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 3.08964e+01 1.91692e-04 DD step 2999499 load imb.: force 23.0% Step Time Lambda 2999500 59990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02922e+03 1.24809e+04 1.90628e+01 4.67882e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45522e+04 -1.53000e+04 -1.25334e+05 3.18711e+04 -9.34632e+04 Temperature Pressure (bar) Constr. rmsd 3.04862e+02 -1.38330e+00 2.03068e-04 DD step 2999999 load imb.: force 21.6% Step Time Lambda 3000000 60000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94941e+03 1.23952e+04 1.31087e+01 6.15615e+01 -9.13566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43889e+04 -1.52514e+04 -1.25578e+05 3.13264e+04 -9.42512e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 1.14951e+00 2.01558e-04 DD step 3000499 load imb.: force 18.4% Step Time Lambda 3000500 60010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14331e+03 1.22625e+04 3.05041e+01 6.31628e+01 -9.15880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48414e+04 -1.51997e+04 -1.26130e+05 3.12843e+04 -9.48455e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 -6.74345e+01 1.98512e-04 DD step 3000999 load imb.: force 21.9% Step Time Lambda 3001000 60020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10011e+03 1.23931e+04 3.23295e+01 6.99916e+01 -9.12390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48276e+04 -1.51996e+04 -1.25671e+05 3.08170e+04 -9.48536e+04 Temperature Pressure (bar) Constr. rmsd 2.94780e+02 -1.19050e+02 1.97772e-04 DD step 3001499 load imb.: force 19.0% Step Time Lambda 3001500 60030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98951e+03 1.20662e+04 2.32126e+01 1.06954e+02 -9.14043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41654e+04 -1.52101e+04 -1.25594e+05 3.11319e+04 -9.44620e+04 Temperature Pressure (bar) Constr. rmsd 2.97792e+02 -1.45157e+02 1.85494e-04 DD step 3001999 load imb.: force 24.5% Step Time Lambda 3002000 60040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18155e+03 1.21939e+04 2.33447e+01 6.44377e+01 -9.15185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42406e+04 -1.52666e+04 -1.25563e+05 3.10103e+04 -9.45522e+04 Temperature Pressure (bar) Constr. rmsd 2.96629e+02 -4.55058e+01 1.98008e-04 DD step 3002499 load imb.: force 26.2% Step Time Lambda 3002500 60050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12977e+03 1.21689e+04 1.91914e+01 4.92223e+01 -9.09842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44654e+04 -1.52879e+04 -1.25370e+05 3.14446e+04 -9.39258e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 -3.63870e+01 1.97524e-04 DD step 3002999 load imb.: force 18.4% Step Time Lambda 3003000 60060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07732e+03 1.24115e+04 2.37344e+01 6.22433e+01 -9.09827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50920e+04 -1.53683e+04 -1.25868e+05 3.13491e+04 -9.45191e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 6.79826e+01 1.94189e-04 DD step 3003499 load imb.: force 21.9% Step Time Lambda 3003500 60070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14974e+03 1.23821e+04 2.73353e+01 6.32248e+01 -9.04776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50541e+04 -1.53225e+04 -1.25232e+05 3.14070e+04 -9.38248e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 -6.31776e+01 2.12017e-04 DD step 3003999 load imb.: force 21.4% Step Time Lambda 3004000 60080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81675e+03 1.22735e+04 4.32999e+01 6.93677e+01 -9.15157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45131e+04 -1.50544e+04 -1.25880e+05 3.14775e+04 -9.44028e+04 Temperature Pressure (bar) Constr. rmsd 3.01097e+02 -1.02832e+02 2.03035e-04 DD step 3004499 load imb.: force 25.7% Step Time Lambda 3004500 60090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98337e+03 1.20962e+04 2.07689e+01 5.68657e+01 -9.12089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41820e+04 -1.51522e+04 -1.25386e+05 3.13110e+04 -9.40748e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 9.76266e+01 1.87568e-04 DD step 3004999 load imb.: force 21.5% Step Time Lambda 3005000 60100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94669e+03 1.21315e+04 2.94719e+01 6.99632e+01 -9.11624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45959e+04 -1.51586e+04 -1.25739e+05 3.11195e+04 -9.46197e+04 Temperature Pressure (bar) Constr. rmsd 2.97673e+02 7.79467e+01 1.97675e-04 DD step 3005499 load imb.: force 23.5% Step Time Lambda 3005500 60110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08433e+03 1.21459e+04 2.99299e+01 5.95481e+01 -9.08908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45469e+04 -1.52308e+04 -1.25349e+05 3.09940e+04 -9.43549e+04 Temperature Pressure (bar) Constr. rmsd 2.96473e+02 -5.27553e+00 1.87316e-04 DD step 3005999 load imb.: force 21.6% Step Time Lambda 3006000 60120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42991e+03 1.21962e+04 3.69162e+01 6.62227e+01 -9.16083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43700e+04 -1.53683e+04 -1.25617e+05 3.19169e+04 -9.37004e+04 Temperature Pressure (bar) Constr. rmsd 3.05301e+02 -2.70171e+01 1.98316e-04 DD step 3006499 load imb.: force 27.8% Step Time Lambda 3006500 60130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01177e+03 1.21140e+04 1.54215e+01 7.67618e+01 -9.11561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46087e+04 -1.50922e+04 -1.25639e+05 3.14944e+04 -9.41446e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -6.89934e+01 1.93408e-04 DD step 3006999 load imb.: force 20.4% Step Time Lambda 3007000 60140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17910e+03 1.23633e+04 3.80132e+01 6.94150e+01 -9.11649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52463e+04 -1.53705e+04 -1.26132e+05 3.09513e+04 -9.51806e+04 Temperature Pressure (bar) Constr. rmsd 2.96064e+02 -1.85904e+01 1.89184e-04 DD step 3007499 load imb.: force 24.0% Step Time Lambda 3007500 60150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94964e+03 1.23544e+04 3.72387e+01 8.33849e+01 -9.13013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51894e+04 -1.53143e+04 -1.26380e+05 3.14771e+04 -9.49033e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 2.57608e+01 1.95386e-04 DD step 3007999 load imb.: force 20.6% Step Time Lambda 3008000 60160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01097e+03 1.24368e+04 1.81213e+01 5.20527e+01 -9.08722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50146e+04 -1.52860e+04 -1.25655e+05 3.13829e+04 -9.42719e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 -6.87702e+01 2.14062e-04 DD step 3008499 load imb.: force 17.6% Step Time Lambda 3008500 60170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11045e+03 1.21867e+04 1.21542e+01 7.10860e+01 -9.10896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45685e+04 -1.51576e+04 -1.25435e+05 3.13920e+04 -9.40433e+04 Temperature Pressure (bar) Constr. rmsd 3.00280e+02 2.89728e+01 1.95783e-04 DD step 3008999 load imb.: force 22.0% Step Time Lambda 3009000 60180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04964e+03 1.22122e+04 2.30698e+01 6.88761e+01 -9.05399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48468e+04 -1.51654e+04 -1.25198e+05 3.12209e+04 -9.39773e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 -1.66354e+01 2.00363e-04 DD step 3009499 load imb.: force 25.4% Step Time Lambda 3009500 60190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04533e+03 1.25809e+04 2.14721e+01 5.17252e+01 -9.10955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48616e+04 -1.53519e+04 -1.25610e+05 3.11807e+04 -9.44288e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 -9.57699e+01 1.91860e-04 DD step 3009999 load imb.: force 22.3% Step Time Lambda 3010000 60200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89701e+03 1.24365e+04 2.69039e+01 4.01864e+01 -9.07975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52551e+04 -1.53992e+04 -1.26051e+05 3.19076e+04 -9.41436e+04 Temperature Pressure (bar) Constr. rmsd 3.05212e+02 -4.57596e+01 1.88926e-04 DD step 3010499 load imb.: force 28.9% Step Time Lambda 3010500 60210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81328e+03 1.25332e+04 2.80661e+01 8.33745e+01 -9.11764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53063e+04 -1.53681e+04 -1.26393e+05 3.16438e+04 -9.47492e+04 Temperature Pressure (bar) Constr. rmsd 3.02688e+02 1.77229e+01 1.90302e-04 DD step 3010999 load imb.: force 24.3% Step Time Lambda 3011000 60220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13478e+03 1.24331e+04 3.57219e+01 6.25098e+01 -9.09179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53101e+04 -1.53080e+04 -1.25870e+05 3.08807e+04 -9.49892e+04 Temperature Pressure (bar) Constr. rmsd 2.95389e+02 -5.34914e+01 1.85615e-04 DD step 3011499 load imb.: force 23.2% Step Time Lambda 3011500 60230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08815e+03 1.21559e+04 2.86998e+01 5.33534e+01 -9.11913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40677e+04 -1.52828e+04 -1.25216e+05 3.10561e+04 -9.41596e+04 Temperature Pressure (bar) Constr. rmsd 2.97066e+02 -9.05462e+01 1.80885e-04 DD step 3011999 load imb.: force 19.8% Step Time Lambda 3012000 60240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79970e+03 1.22836e+04 2.48726e+01 4.75014e+01 -9.11689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53665e+04 -1.52634e+04 -1.26643e+05 3.15607e+04 -9.50824e+04 Temperature Pressure (bar) Constr. rmsd 3.01893e+02 3.09239e+01 2.08279e-04 DD step 3012499 load imb.: force 23.5% Step Time Lambda 3012500 60250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08333e+03 1.20204e+04 2.27273e+01 5.02156e+01 -9.09553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48697e+04 -1.52117e+04 -1.25860e+05 3.14619e+04 -9.43982e+04 Temperature Pressure (bar) Constr. rmsd 3.00949e+02 4.55244e+01 1.90781e-04 DD step 3012999 load imb.: force 20.3% Step Time Lambda 3013000 60260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08932e+03 1.22935e+04 2.12154e+01 5.02264e+01 -9.16061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50547e+04 -1.52911e+04 -1.26498e+05 3.16407e+04 -9.48570e+04 Temperature Pressure (bar) Constr. rmsd 3.02658e+02 -7.04009e+01 2.04980e-04 DD step 3013499 load imb.: force 25.5% Step Time Lambda 3013500 60270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99757e+03 1.22241e+04 4.14697e+01 5.88140e+01 -9.08940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50484e+04 -1.52400e+04 -1.25861e+05 3.07616e+04 -9.50989e+04 Temperature Pressure (bar) Constr. rmsd 2.94249e+02 2.65174e+01 1.96386e-04 DD step 3013999 load imb.: force 20.4% Step Time Lambda 3014000 60280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81559e+03 1.25594e+04 2.92961e+01 7.71694e+01 -9.13554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55142e+04 -1.52654e+04 -1.26654e+05 3.11557e+04 -9.54979e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 2.42493e+01 1.90340e-04 DD step 3014499 load imb.: force 19.3% Step Time Lambda 3014500 60290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03297e+03 1.23408e+04 3.09123e+01 5.66345e+01 -9.11286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50315e+04 -1.53320e+04 -1.26031e+05 3.15538e+04 -9.44769e+04 Temperature Pressure (bar) Constr. rmsd 3.01828e+02 2.43443e+01 1.92371e-04 DD step 3014999 load imb.: force 19.7% Step Time Lambda 3015000 60300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11397e+03 1.24313e+04 2.84704e+01 5.97166e+01 -9.12811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54425e+04 -1.53855e+04 -1.26476e+05 3.12130e+04 -9.52626e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 4.06432e+01 2.02708e-04 DD step 3015499 load imb.: force 17.4% Step Time Lambda 3015500 60310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13481e+03 1.22017e+04 3.05442e+01 6.85504e+01 -9.13722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46983e+04 -1.53034e+04 -1.25938e+05 3.15506e+04 -9.43877e+04 Temperature Pressure (bar) Constr. rmsd 3.01797e+02 -1.70754e+01 1.88776e-04 DD step 3015999 load imb.: force 19.4% Step Time Lambda 3016000 60320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94546e+03 1.22731e+04 4.83518e+01 6.40648e+01 -9.16376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52455e+04 -1.51925e+04 -1.26745e+05 3.14696e+04 -9.52750e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 7.31092e+01 2.00326e-04 DD step 3016499 load imb.: force 17.7% Step Time Lambda 3016500 60330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01939e+03 1.23366e+04 2.23411e+01 5.67280e+01 -9.06552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49909e+04 -1.51496e+04 -1.25361e+05 3.12719e+04 -9.40888e+04 Temperature Pressure (bar) Constr. rmsd 2.99131e+02 3.92151e+01 1.91602e-04 DD step 3016999 load imb.: force 25.4% Step Time Lambda 3017000 60340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06273e+03 1.22489e+04 5.79250e+01 6.97827e+01 -9.17337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44716e+04 -1.53255e+04 -1.26091e+05 3.10911e+04 -9.50004e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 -1.08370e+02 2.00038e-04 DD step 3017499 load imb.: force 20.6% Step Time Lambda 3017500 60350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06901e+03 1.23571e+04 3.42150e+01 8.80887e+01 -9.12411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46829e+04 -1.52855e+04 -1.25661e+05 3.13806e+04 -9.42806e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 5.54505e+01 1.89516e-04 DD step 3017999 load imb.: force 27.4% Step Time Lambda 3018000 60360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99140e+03 1.21571e+04 4.40184e+01 5.02599e+01 -9.10849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50556e+04 -1.52510e+04 -1.26149e+05 3.14257e+04 -9.47230e+04 Temperature Pressure (bar) Constr. rmsd 3.00602e+02 6.21044e+01 1.97514e-04 DD step 3018499 load imb.: force 26.9% Step Time Lambda 3018500 60370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99934e+03 1.25980e+04 3.96762e+01 6.03586e+01 -9.10031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57569e+04 -1.53434e+04 -1.26406e+05 3.13762e+04 -9.50298e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 2.30468e+01 2.01309e-04 DD step 3018999 load imb.: force 20.2% Step Time Lambda 3019000 60380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15366e+03 1.23156e+04 3.10061e+01 4.99126e+01 -9.11096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47088e+04 -1.53303e+04 -1.25598e+05 3.18515e+04 -9.37469e+04 Temperature Pressure (bar) Constr. rmsd 3.04675e+02 9.81867e+01 2.27666e-04 DD step 3019499 load imb.: force 18.6% Step Time Lambda 3019500 60390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04680e+03 1.20334e+04 2.62352e+01 5.51057e+01 -9.08282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45614e+04 -1.51919e+04 -1.25420e+05 3.17690e+04 -9.36510e+04 Temperature Pressure (bar) Constr. rmsd 3.03886e+02 1.24717e+01 1.92313e-04 DD step 3019999 load imb.: force 25.7% Step Time Lambda 3020000 60400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10484e+03 1.22576e+04 3.73351e+01 3.93576e+01 -9.15012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50839e+04 -1.52576e+04 -1.26404e+05 3.13281e+04 -9.50755e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 1.28713e+01 1.92248e-04 DD step 3020499 load imb.: force 23.7% Step Time Lambda 3020500 60410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11782e+03 1.25475e+04 3.21320e+01 6.33229e+01 -9.11227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58260e+04 -1.53972e+04 -1.26585e+05 3.16109e+04 -9.49742e+04 Temperature Pressure (bar) Constr. rmsd 3.02373e+02 3.80684e+01 2.06916e-04 DD step 3020999 load imb.: force 26.1% Step Time Lambda 3021000 60420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09729e+03 1.24664e+04 2.50383e+01 6.28263e+01 -9.17220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52660e+04 -1.53460e+04 -1.26683e+05 3.10151e+04 -9.56675e+04 Temperature Pressure (bar) Constr. rmsd 2.96674e+02 2.52105e+01 2.02022e-04 DD step 3021499 load imb.: force 22.1% Step Time Lambda 3021500 60430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04598e+03 1.21310e+04 2.27978e+01 6.50345e+01 -9.11094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46351e+04 -1.52342e+04 -1.25714e+05 3.09054e+04 -9.48085e+04 Temperature Pressure (bar) Constr. rmsd 2.95625e+02 -5.28645e+01 1.85696e-04 DD step 3021999 load imb.: force 24.8% Step Time Lambda 3022000 60440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09291e+03 1.21106e+04 1.74398e+01 5.43524e+01 -9.06015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50349e+04 -1.52147e+04 -1.25576e+05 3.15431e+04 -9.40325e+04 Temperature Pressure (bar) Constr. rmsd 3.01725e+02 2.79398e-01 1.94820e-04 DD step 3022499 load imb.: force 18.6% Step Time Lambda 3022500 60450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06768e+03 1.21719e+04 2.94981e+01 5.90736e+01 -9.05434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37396e+04 -1.51626e+04 -1.24118e+05 3.19268e+04 -9.21908e+04 Temperature Pressure (bar) Constr. rmsd 3.05395e+02 -2.74050e+00 2.08962e-04 DD step 3022999 load imb.: force 18.6% Step Time Lambda 3023000 60460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14408e+03 1.22808e+04 3.50398e+01 8.53030e+01 -9.11886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50107e+04 -1.53271e+04 -1.25981e+05 3.16711e+04 -9.43101e+04 Temperature Pressure (bar) Constr. rmsd 3.02949e+02 6.30135e+01 1.96542e-04 DD step 3023499 load imb.: force 17.8% Step Time Lambda 3023500 60470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32600e+03 1.22559e+04 2.37336e+01 8.34373e+01 -9.15462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49919e+04 -1.51767e+04 -1.26026e+05 3.11440e+04 -9.48817e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 4.86259e+01 1.90945e-04 DD step 3023999 load imb.: force 19.1% Step Time Lambda 3024000 60480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03055e+03 1.21992e+04 3.35221e+01 6.02539e+01 -9.10097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51998e+04 -1.52797e+04 -1.26166e+05 3.14858e+04 -9.46798e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 -6.04995e+01 1.92737e-04 DD step 3024499 load imb.: force 20.2% Step Time Lambda 3024500 60490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07265e+03 1.24940e+04 2.61555e+01 5.23229e+01 -9.11926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51379e+04 -1.52045e+04 -1.25890e+05 3.15530e+04 -9.43368e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 3.64474e+00 1.94482e-04 DD step 3024999 load imb.: force 21.2% Step Time Lambda 3025000 60500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13629e+03 1.23034e+04 3.28116e+01 5.09594e+01 -9.15876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47253e+04 -1.52340e+04 -1.26023e+05 3.16933e+04 -9.43301e+04 Temperature Pressure (bar) Constr. rmsd 3.03162e+02 -9.94896e+00 2.05774e-04 DD step 3025499 load imb.: force 24.3% Step Time Lambda 3025500 60510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01159e+03 1.22976e+04 3.54405e+01 4.96989e+01 -9.09867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53989e+04 -1.52309e+04 -1.26222e+05 3.11334e+04 -9.50888e+04 Temperature Pressure (bar) Constr. rmsd 2.97806e+02 9.73825e+00 1.99428e-04 DD step 3025999 load imb.: force 19.4% Step Time Lambda 3026000 60520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98862e+03 1.23107e+04 2.98105e+01 5.41524e+01 -9.06553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55640e+04 -1.53001e+04 -1.26136e+05 3.11939e+04 -9.49422e+04 Temperature Pressure (bar) Constr. rmsd 2.98385e+02 2.16950e+01 1.86519e-04 DD step 3026499 load imb.: force 20.6% Step Time Lambda 3026500 60530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17757e+03 1.21365e+04 3.03850e+01 6.19715e+01 -9.08318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44718e+04 -1.50925e+04 -1.24990e+05 3.11445e+04 -9.38451e+04 Temperature Pressure (bar) Constr. rmsd 2.97912e+02 -1.54855e+01 1.96340e-04 DD step 3026999 load imb.: force 23.8% Step Time Lambda 3027000 60540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06198e+03 1.23090e+04 2.39818e+01 9.50783e+01 -9.16812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48168e+04 -1.51897e+04 -1.26198e+05 3.10485e+04 -9.51491e+04 Temperature Pressure (bar) Constr. rmsd 2.96994e+02 -5.66120e+01 1.93567e-04 DD step 3027499 load imb.: force 19.6% Step Time Lambda 3027500 60550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01135e+03 1.21621e+04 1.75931e+01 5.71280e+01 -9.15039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49903e+04 -1.50684e+04 -1.26315e+05 3.11473e+04 -9.51673e+04 Temperature Pressure (bar) Constr. rmsd 2.97939e+02 7.30609e+01 1.97008e-04 DD step 3027999 load imb.: force 23.8% Step Time Lambda 3028000 60560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94880e+03 1.20791e+04 3.09283e+01 4.85281e+01 -9.15567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40443e+04 -1.52175e+04 -1.25711e+05 3.11221e+04 -9.45890e+04 Temperature Pressure (bar) Constr. rmsd 2.97698e+02 3.07674e+01 1.89443e-04 DD step 3028499 load imb.: force 20.3% Step Time Lambda 3028500 60570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21887e+03 1.23409e+04 2.96826e+01 4.41377e+01 -9.07953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49656e+04 -1.53343e+04 -1.25462e+05 3.16663e+04 -9.37953e+04 Temperature Pressure (bar) Constr. rmsd 3.02904e+02 3.46887e+01 1.94952e-04 DD step 3028999 load imb.: force 18.0% Step Time Lambda 3029000 60580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20491e+03 1.24544e+04 2.31517e+01 8.18361e+01 -9.13413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49383e+04 -1.54076e+04 -1.25923e+05 3.17204e+04 -9.42025e+04 Temperature Pressure (bar) Constr. rmsd 3.03421e+02 -6.32085e+01 2.01041e-04 DD step 3029499 load imb.: force 21.4% Step Time Lambda 3029500 60590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94721e+03 1.21920e+04 2.22921e+01 5.68805e+01 -9.10321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48118e+04 -1.51525e+04 -1.25778e+05 3.12615e+04 -9.45166e+04 Temperature Pressure (bar) Constr. rmsd 2.99031e+02 2.88612e+01 1.88591e-04 DD step 3029999 load imb.: force 19.6% Step Time Lambda 3030000 60600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97433e+03 1.24826e+04 2.75630e+01 6.28938e+01 -9.16565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48232e+04 -1.52101e+04 -1.26142e+05 3.16340e+04 -9.45082e+04 Temperature Pressure (bar) Constr. rmsd 3.02595e+02 -6.44594e+01 1.93813e-04 DD step 3030499 load imb.: force 25.5% Step Time Lambda 3030500 60610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35810e+03 1.20328e+04 1.92565e+01 7.22442e+01 -9.14126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47474e+04 -1.53094e+04 -1.25987e+05 3.18862e+04 -9.41009e+04 Temperature Pressure (bar) Constr. rmsd 3.05007e+02 2.26625e+01 2.10351e-04 DD step 3030999 load imb.: force 21.9% Step Time Lambda 3031000 60620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98923e+03 1.23767e+04 2.93077e+01 7.62520e+01 -9.11998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53553e+04 -1.55249e+04 -1.26608e+05 3.08812e+04 -9.57272e+04 Temperature Pressure (bar) Constr. rmsd 2.95394e+02 -7.22034e+00 2.02600e-04 DD step 3031499 load imb.: force 22.2% Step Time Lambda 3031500 60630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16880e+03 1.22543e+04 2.92563e+01 6.43155e+01 -9.10218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46237e+04 -1.53395e+04 -1.25468e+05 3.18145e+04 -9.36538e+04 Temperature Pressure (bar) Constr. rmsd 3.04321e+02 -2.60263e+01 2.03001e-04 DD step 3031999 load imb.: force 21.8% Step Time Lambda 3032000 60640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06697e+03 1.19395e+04 1.73610e+01 4.55140e+01 -9.07908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41164e+04 -1.50691e+04 -1.24907e+05 3.12939e+04 -9.36130e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 3.54178e+01 2.01020e-04 DD step 3032499 load imb.: force 19.8% Step Time Lambda 3032500 60650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02533e+03 1.24215e+04 3.57189e+01 7.40655e+01 -9.15703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47226e+04 -1.53911e+04 -1.26127e+05 3.13104e+04 -9.48170e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 -1.98420e+01 1.97301e-04 DD step 3032999 load imb.: force 21.3% Step Time Lambda 3033000 60660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04341e+03 1.23079e+04 5.25416e+01 7.03001e+01 -9.11912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52362e+04 -1.52986e+04 -1.26252e+05 3.15215e+04 -9.47304e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 4.53671e+01 1.84339e-04 DD step 3033499 load imb.: force 21.3% Step Time Lambda 3033500 60670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90332e+03 1.23144e+04 2.28205e+01 6.04785e+01 -9.10422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49518e+04 -1.51870e+04 -1.25880e+05 3.15424e+04 -9.43376e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 1.44901e+02 1.94085e-04 DD step 3033999 load imb.: force 21.8% Step Time Lambda 3034000 60680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96704e+03 1.21685e+04 2.69121e+01 8.32726e+01 -9.11725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49110e+04 -1.51460e+04 -1.25984e+05 3.13020e+04 -9.46819e+04 Temperature Pressure (bar) Constr. rmsd 2.99419e+02 9.44733e+00 1.91117e-04 DD step 3034499 load imb.: force 24.6% Step Time Lambda 3034500 60690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05884e+03 1.22355e+04 3.92251e+01 5.74752e+01 -9.17135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43505e+04 -1.50934e+04 -1.25766e+05 3.13691e+04 -9.43971e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 2.30377e+01 1.92453e-04 DD step 3034999 load imb.: force 23.5% Step Time Lambda 3035000 60700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17169e+03 1.22838e+04 2.26988e+01 6.83758e+01 -9.13982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47062e+04 -1.53658e+04 -1.25924e+05 3.14074e+04 -9.45161e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 -2.71382e+01 1.99945e-04 DD step 3035499 load imb.: force 22.9% Step Time Lambda 3035500 60710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05652e+03 1.22062e+04 4.01867e+01 8.23928e+01 -9.12874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53551e+04 -1.51714e+04 -1.26429e+05 3.15089e+04 -9.49197e+04 Temperature Pressure (bar) Constr. rmsd 3.01398e+02 4.85811e+00 1.90381e-04 DD step 3035999 load imb.: force 22.4% Step Time Lambda 3036000 60720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11535e+03 1.23581e+04 4.33508e+01 5.05664e+01 -9.06886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53043e+04 -1.53860e+04 -1.25812e+05 3.13233e+04 -9.44883e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 2.68532e+00 1.96148e-04 DD step 3036499 load imb.: force 21.7% Step Time Lambda 3036500 60730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05552e+03 1.20657e+04 2.44776e+01 5.92182e+01 -9.08048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53097e+04 -1.51119e+04 -1.26021e+05 3.16704e+04 -9.43510e+04 Temperature Pressure (bar) Constr. rmsd 3.02943e+02 1.53070e+02 1.91482e-04 DD step 3036999 load imb.: force 19.0% Step Time Lambda 3037000 60740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16166e+03 1.21304e+04 3.63763e+01 5.65767e+01 -9.08689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52556e+04 -1.52502e+04 -1.25990e+05 3.14510e+04 -9.45387e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 1.22351e+01 1.98706e-04 DD step 3037499 load imb.: force 19.9% Step Time Lambda 3037500 60750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11172e+03 1.20646e+04 2.92226e+01 4.70199e+01 -9.11362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48026e+04 -1.52012e+04 -1.25887e+05 3.14471e+04 -9.44403e+04 Temperature Pressure (bar) Constr. rmsd 3.00807e+02 -3.13564e+01 2.03375e-04 DD step 3037999 load imb.: force 29.6% Step Time Lambda 3038000 60760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03483e+03 1.23654e+04 2.01463e+01 5.49329e+01 -9.11862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51881e+04 -1.53642e+04 -1.26263e+05 3.07376e+04 -9.55255e+04 Temperature Pressure (bar) Constr. rmsd 2.94020e+02 -1.21057e+02 1.92044e-04 DD step 3038499 load imb.: force 23.7% Step Time Lambda 3038500 60770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06069e+03 1.24928e+04 1.29050e+01 4.83429e+01 -9.12531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54614e+04 -1.54582e+04 -1.26558e+05 3.17602e+04 -9.47978e+04 Temperature Pressure (bar) Constr. rmsd 3.03802e+02 1.47602e+01 2.01365e-04 DD step 3038999 load imb.: force 23.1% Step Time Lambda 3039000 60780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11435e+03 1.24902e+04 2.51594e+01 4.63794e+01 -9.14191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52670e+04 -1.53826e+04 -1.26393e+05 3.13319e+04 -9.50608e+04 Temperature Pressure (bar) Constr. rmsd 2.99705e+02 9.63976e+01 2.03143e-04 DD step 3039499 load imb.: force 22.0% Step Time Lambda 3039500 60790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14641e+03 1.20350e+04 3.01208e+01 7.96507e+01 -9.19687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43380e+04 -1.51480e+04 -1.26164e+05 3.12132e+04 -9.49505e+04 Temperature Pressure (bar) Constr. rmsd 2.98569e+02 3.47326e+01 1.86117e-04 DD step 3039999 load imb.: force 21.1% Step Time Lambda 3040000 60800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96334e+03 1.21112e+04 3.08287e+01 8.24405e+01 -9.12331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50664e+04 -1.52143e+04 -1.26326e+05 3.16833e+04 -9.46427e+04 Temperature Pressure (bar) Constr. rmsd 3.03066e+02 5.45275e+00 1.94118e-04 DD step 3040499 load imb.: force 16.7% Step Time Lambda 3040500 60810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00222e+03 1.22845e+04 1.93707e+01 3.69830e+01 -9.12392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39418e+04 -1.52354e+04 -1.25073e+05 3.15413e+04 -9.35320e+04 Temperature Pressure (bar) Constr. rmsd 3.01708e+02 -1.04863e+02 1.93326e-04 DD step 3040999 load imb.: force 16.1% Step Time Lambda 3041000 60820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04422e+03 1.21392e+04 3.22709e+01 6.48252e+01 -9.14103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53936e+04 -1.51653e+04 -1.26689e+05 3.11918e+04 -9.54969e+04 Temperature Pressure (bar) Constr. rmsd 2.98365e+02 -7.48974e+01 1.93045e-04 DD step 3041499 load imb.: force 21.7% Step Time Lambda 3041500 60830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28159e+03 1.22754e+04 3.26903e+01 8.71314e+01 -9.19400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48838e+04 -1.53778e+04 -1.26525e+05 3.14654e+04 -9.50595e+04 Temperature Pressure (bar) Constr. rmsd 3.00982e+02 -3.13893e+01 2.04180e-04 DD step 3041999 load imb.: force 21.6% Step Time Lambda 3042000 60840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99566e+03 1.24292e+04 3.02932e+01 5.72026e+01 -9.10382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53142e+04 -1.53473e+04 -1.26187e+05 3.11625e+04 -9.50250e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 3.25926e+01 2.08655e-04 DD step 3042499 load imb.: force 29.2% Step Time Lambda 3042500 60850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13675e+03 1.22370e+04 2.89369e+01 7.85635e+01 -9.15539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47866e+04 -1.52224e+04 -1.26082e+05 3.14790e+04 -9.46026e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 -5.61414e+01 1.90793e-04 DD step 3042999 load imb.: force 19.1% Step Time Lambda 3043000 60860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09255e+03 1.22871e+04 2.59622e+01 5.27503e+01 -9.11406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51157e+04 -1.53195e+04 -1.26117e+05 3.15139e+04 -9.46035e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 1.98476e+01 2.06413e-04 DD step 3043499 load imb.: force 19.5% Step Time Lambda 3043500 60870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09671e+03 1.21426e+04 2.60273e+01 7.35181e+01 -9.14028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44383e+04 -1.51367e+04 -1.25639e+05 3.07136e+04 -9.49253e+04 Temperature Pressure (bar) Constr. rmsd 2.93790e+02 -1.85960e+01 1.89225e-04 DD step 3043999 load imb.: force 20.2% Step Time Lambda 3044000 60880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08029e+03 1.21949e+04 3.88548e+01 5.10809e+01 -9.17637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43572e+04 -1.51669e+04 -1.25923e+05 3.19430e+04 -9.39796e+04 Temperature Pressure (bar) Constr. rmsd 3.05551e+02 -2.05747e+01 2.01072e-04 DD step 3044499 load imb.: force 18.8% Step Time Lambda 3044500 60890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03083e+03 1.22757e+04 2.92896e+01 4.30427e+01 -9.09883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54978e+04 -1.55128e+04 -1.26620e+05 3.08629e+04 -9.57571e+04 Temperature Pressure (bar) Constr. rmsd 2.95219e+02 5.51748e+01 1.94646e-04 DD step 3044999 load imb.: force 16.6% Step Time Lambda 3045000 60900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07161e+03 1.24681e+04 4.34387e+01 4.73868e+01 -9.13172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53817e+04 -1.53519e+04 -1.26420e+05 3.19596e+04 -9.44607e+04 Temperature Pressure (bar) Constr. rmsd 3.05709e+02 2.86535e+01 2.02182e-04 DD step 3045499 load imb.: force 17.8% Step Time Lambda 3045500 60910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04124e+03 1.22085e+04 3.44282e+01 4.87525e+01 -9.12186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46461e+04 -1.52497e+04 -1.25782e+05 3.12601e+04 -9.45214e+04 Temperature Pressure (bar) Constr. rmsd 2.99018e+02 2.89960e+01 2.02524e-04 DD step 3045999 load imb.: force 20.2% Step Time Lambda 3046000 60920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95174e+03 1.23156e+04 3.24019e+01 8.21953e+01 -9.08852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49642e+04 -1.52646e+04 -1.25732e+05 3.15598e+04 -9.41723e+04 Temperature Pressure (bar) Constr. rmsd 3.01885e+02 2.15502e+01 1.92917e-04 DD step 3046499 load imb.: force 18.9% Step Time Lambda 3046500 60930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97503e+03 1.22721e+04 2.29998e+01 7.05580e+01 -9.11548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50443e+04 -1.51628e+04 -1.26021e+05 3.17709e+04 -9.42503e+04 Temperature Pressure (bar) Constr. rmsd 3.03904e+02 5.76220e+01 1.99953e-04 DD step 3046999 load imb.: force 20.3% Step Time Lambda 3047000 60940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11394e+03 1.21688e+04 2.12993e+01 5.13536e+01 -9.07032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51197e+04 -1.52337e+04 -1.25701e+05 3.14048e+04 -9.42965e+04 Temperature Pressure (bar) Constr. rmsd 3.00402e+02 2.91247e+01 1.93078e-04 DD step 3047499 load imb.: force 24.6% Step Time Lambda 3047500 60950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82830e+03 1.23718e+04 2.71617e+01 5.57278e+01 -9.10759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49033e+04 -1.51664e+04 -1.25863e+05 3.13945e+04 -9.44681e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 1.97007e+01 1.99221e-04 DD step 3047999 load imb.: force 23.2% Step Time Lambda 3048000 60960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04519e+03 1.20386e+04 3.75106e+01 6.02918e+01 -9.13986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40707e+04 -1.51594e+04 -1.25447e+05 3.14534e+04 -9.39937e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 -1.23537e+02 2.09982e-04 DD step 3048499 load imb.: force 22.0% Step Time Lambda 3048500 60970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08522e+03 1.21952e+04 2.71120e+01 7.87595e+01 -9.17577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40866e+04 -1.51052e+04 -1.25563e+05 3.11773e+04 -9.43858e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 -8.21208e-01 1.94088e-04 DD step 3048999 load imb.: force 18.8% Step Time Lambda 3049000 60980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14053e+03 1.23583e+04 3.20667e+01 6.98157e+01 -9.18184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45609e+04 -1.53715e+04 -1.26150e+05 3.10350e+04 -9.51150e+04 Temperature Pressure (bar) Constr. rmsd 2.96865e+02 -5.09263e+01 1.95229e-04 DD step 3049499 load imb.: force 18.7% Step Time Lambda 3049500 60990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06426e+03 1.19635e+04 2.81931e+01 7.40575e+01 -9.04515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48510e+04 -1.50534e+04 -1.25226e+05 3.13161e+04 -9.39097e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 1.77133e+01 1.94974e-04 DD step 3049999 load imb.: force 24.8% Step Time Lambda 3050000 61000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95006e+03 1.19862e+04 3.05804e+01 8.11663e+01 -9.11645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42518e+04 -1.50525e+04 -1.25421e+05 3.10131e+04 -9.44077e+04 Temperature Pressure (bar) Constr. rmsd 2.96655e+02 1.71562e+01 2.00045e-04 DD step 3050499 load imb.: force 21.1% Step Time Lambda 3050500 61010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07558e+03 1.21593e+04 3.10563e+01 6.83876e+01 -9.12887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47334e+04 -1.51666e+04 -1.25854e+05 3.12922e+04 -9.45622e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 1.95628e+01 2.00177e-04 DD step 3050999 load imb.: force 22.9% Step Time Lambda 3051000 61020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95531e+03 1.22850e+04 2.38644e+01 7.97209e+01 -9.07434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45253e+04 -1.51613e+04 -1.25086e+05 3.08695e+04 -9.42165e+04 Temperature Pressure (bar) Constr. rmsd 2.95282e+02 -1.16726e+02 1.88604e-04 DD step 3051499 load imb.: force 19.4% Step Time Lambda 3051500 61030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96245e+03 1.23097e+04 2.58495e+01 7.59315e+01 -9.09442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48035e+04 -1.52216e+04 -1.25595e+05 3.10162e+04 -9.45792e+04 Temperature Pressure (bar) Constr. rmsd 2.96685e+02 -3.88297e+01 1.84870e-04 DD step 3051999 load imb.: force 25.2% Step Time Lambda 3052000 61040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84215e+03 1.22863e+04 2.08266e+01 5.22920e+01 -9.08762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44927e+04 -1.51294e+04 -1.25297e+05 3.10453e+04 -9.42514e+04 Temperature Pressure (bar) Constr. rmsd 2.96964e+02 -1.09713e+01 1.91595e-04 DD step 3052499 load imb.: force 22.4% Step Time Lambda 3052500 61050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03979e+03 1.22914e+04 6.98353e+01 7.77297e+01 -9.07477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47662e+04 -1.53274e+04 -1.25363e+05 3.17294e+04 -9.36332e+04 Temperature Pressure (bar) Constr. rmsd 3.03507e+02 -1.65319e+01 1.97423e-04 DD step 3052999 load imb.: force 20.3% Step Time Lambda 3053000 61060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04284e+03 1.21793e+04 2.44493e+01 4.49844e+01 -9.16642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47249e+04 -1.52656e+04 -1.26363e+05 3.20213e+04 -9.43418e+04 Temperature Pressure (bar) Constr. rmsd 3.06299e+02 8.57660e+01 1.89698e-04 DD step 3053499 load imb.: force 27.8% Step Time Lambda 3053500 61070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90258e+03 1.22873e+04 3.09867e+01 7.73162e+01 -9.12635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47635e+04 -1.54321e+04 -1.26161e+05 3.18625e+04 -9.42983e+04 Temperature Pressure (bar) Constr. rmsd 3.04780e+02 -3.14019e+01 1.93877e-04 DD step 3053999 load imb.: force 20.4% Step Time Lambda 3054000 61080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29394e+03 1.23303e+04 1.58101e+01 5.55406e+01 -9.13691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43156e+04 -1.52290e+04 -1.25218e+05 3.14615e+04 -9.37566e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 3.68996e+01 2.02108e-04 DD step 3054499 load imb.: force 23.5% Step Time Lambda 3054500 61090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02737e+03 1.22079e+04 3.44241e+01 5.76995e+01 -9.03497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46831e+04 -1.52824e+04 -1.24988e+05 3.18780e+04 -9.31099e+04 Temperature Pressure (bar) Constr. rmsd 3.04928e+02 -8.51861e+01 1.95604e-04 DD step 3054999 load imb.: force 20.4% Step Time Lambda 3055000 61100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90608e+03 1.23596e+04 2.51763e+01 6.05772e+01 -9.08360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57851e+04 -1.53547e+04 -1.26624e+05 3.09019e+04 -9.57225e+04 Temperature Pressure (bar) Constr. rmsd 2.95592e+02 4.08742e+01 1.98714e-04 DD step 3055499 load imb.: force 19.4% Step Time Lambda 3055500 61110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01985e+03 1.20967e+04 1.81858e+01 7.38515e+01 -9.09421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43499e+04 -1.51879e+04 -1.25271e+05 3.11555e+04 -9.41158e+04 Temperature Pressure (bar) Constr. rmsd 2.98017e+02 -1.04546e+01 2.01356e-04 DD step 3055999 load imb.: force 20.4% Step Time Lambda 3056000 61120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06362e+03 1.22223e+04 1.60748e+01 6.19817e+01 -9.09867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47721e+04 -1.51533e+04 -1.25548e+05 3.14382e+04 -9.41099e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 1.57488e+01 1.97452e-04 DD step 3056499 load imb.: force 21.5% Step Time Lambda 3056500 61130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05046e+03 1.24010e+04 1.49443e+01 5.97169e+01 -9.10773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47944e+04 -1.51503e+04 -1.25496e+05 3.11206e+04 -9.43752e+04 Temperature Pressure (bar) Constr. rmsd 2.97684e+02 8.83386e+01 2.01622e-04 DD step 3056999 load imb.: force 23.5% Step Time Lambda 3057000 61140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05774e+03 1.23299e+04 3.25874e+01 4.94570e+01 -9.11280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48912e+04 -1.52923e+04 -1.25842e+05 3.12181e+04 -9.46237e+04 Temperature Pressure (bar) Constr. rmsd 2.98617e+02 -8.15682e+01 1.96776e-04 DD step 3057499 load imb.: force 23.5% Step Time Lambda 3057500 61150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06072e+03 1.20844e+04 1.58314e+01 5.56545e+01 -9.13469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44915e+04 -1.51769e+04 -1.25799e+05 3.15020e+04 -9.42966e+04 Temperature Pressure (bar) Constr. rmsd 3.01332e+02 1.24688e+01 2.03600e-04 DD step 3057999 load imb.: force 22.1% Step Time Lambda 3058000 61160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24205e+03 1.23312e+04 3.04994e+01 6.58430e+01 -9.02066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52373e+04 -1.53676e+04 -1.25142e+05 3.11766e+04 -9.39654e+04 Temperature Pressure (bar) Constr. rmsd 2.98219e+02 -6.31007e+01 1.95048e-04 DD step 3058499 load imb.: force 20.9% Step Time Lambda 3058500 61170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10926e+03 1.24391e+04 2.72381e+01 7.11534e+01 -9.15176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46829e+04 -1.53164e+04 -1.25870e+05 3.14866e+04 -9.43835e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 -4.57034e+01 1.94935e-04 DD step 3058999 load imb.: force 22.0% Step Time Lambda 3059000 61180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17021e+03 1.23500e+04 3.36367e+01 8.51518e+01 -9.12391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54605e+04 -1.53570e+04 -1.26418e+05 3.08590e+04 -9.55585e+04 Temperature Pressure (bar) Constr. rmsd 2.95181e+02 2.52677e+01 1.86905e-04 DD step 3059499 load imb.: force 20.7% Step Time Lambda 3059500 61190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13465e+03 1.19492e+04 2.14698e+01 6.47040e+01 -9.15513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45515e+04 -1.50853e+04 -1.26018e+05 3.12586e+04 -9.47594e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 -2.63983e+01 1.90861e-04 DD step 3059999 load imb.: force 16.8% Step Time Lambda 3060000 61200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12240e+03 1.22889e+04 3.11540e+01 6.86851e+01 -9.12342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44811e+04 -1.52844e+04 -1.25489e+05 3.11860e+04 -9.43026e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 -6.72117e+01 1.97763e-04 DD step 3060499 load imb.: force 17.6% Step Time Lambda 3060500 61210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92632e+03 1.21949e+04 3.16421e+01 6.66026e+01 -9.08519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47898e+04 -1.52466e+04 -1.25669e+05 3.12193e+04 -9.44495e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 -3.65136e+00 1.98768e-04 DD step 3060999 load imb.: force 22.8% Step Time Lambda 3061000 61220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03432e+03 1.21196e+04 2.31075e+01 5.61218e+01 -9.13920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49796e+04 -1.51330e+04 -1.26271e+05 3.07048e+04 -9.55666e+04 Temperature Pressure (bar) Constr. rmsd 2.93707e+02 2.21403e+01 1.89753e-04 DD step 3061499 load imb.: force 24.0% Step Time Lambda 3061500 61230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18884e+03 1.23101e+04 2.50359e+01 6.14691e+01 -9.13405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48996e+04 -1.52703e+04 -1.25925e+05 3.16741e+04 -9.42508e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 -7.49442e+01 2.00916e-04 DD step 3061999 load imb.: force 23.1% Step Time Lambda 3062000 61240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06585e+03 1.21984e+04 2.08896e+01 6.72311e+01 -9.19662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51296e+04 -1.52267e+04 -1.26970e+05 3.14050e+04 -9.55651e+04 Temperature Pressure (bar) Constr. rmsd 3.00404e+02 -7.17114e+01 1.91679e-04 DD step 3062499 load imb.: force 20.7% Step Time Lambda 3062500 61250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22934e+03 1.22324e+04 2.70188e+01 8.75360e+01 -9.13650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44250e+04 -1.52225e+04 -1.25436e+05 3.10684e+04 -9.43678e+04 Temperature Pressure (bar) Constr. rmsd 2.97185e+02 4.98960e+01 2.01126e-04 DD step 3062999 load imb.: force 17.3% Step Time Lambda 3063000 61260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11331e+03 1.21560e+04 3.17725e+01 7.11333e+01 -9.09782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43557e+04 -1.52302e+04 -1.25192e+05 3.20169e+04 -9.31750e+04 Temperature Pressure (bar) Constr. rmsd 3.06257e+02 -4.05265e+01 2.01511e-04 DD step 3063499 load imb.: force 22.6% Step Time Lambda 3063500 61270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93859e+03 1.22442e+04 2.39396e+01 5.24834e+01 -9.11759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54163e+04 -1.51694e+04 -1.26502e+05 3.11771e+04 -9.53252e+04 Temperature Pressure (bar) Constr. rmsd 2.98224e+02 9.74527e+01 1.98530e-04 DD step 3063999 load imb.: force 25.9% Step Time Lambda 3064000 61280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00497e+03 1.20918e+04 2.51285e+01 5.46399e+01 -9.14069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45081e+04 -1.51676e+04 -1.25906e+05 3.15288e+04 -9.43772e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 -9.90466e+01 1.97613e-04 DD step 3064499 load imb.: force 22.2% Step Time Lambda 3064500 61290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06721e+03 1.20491e+04 3.42631e+01 8.14433e+01 -9.13011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52397e+04 -1.50692e+04 -1.26378e+05 3.14502e+04 -9.49277e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 8.51631e+01 1.96922e-04 DD step 3064999 load imb.: force 23.2% Step Time Lambda 3065000 61300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12886e+03 1.22747e+04 2.89696e+01 5.29415e+01 -9.09361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50016e+04 -1.53296e+04 -1.25782e+05 3.15516e+04 -9.42302e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 -5.44932e+01 1.93006e-04 DD step 3065499 load imb.: force 21.0% Step Time Lambda 3065500 61310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92525e+03 1.21896e+04 3.07605e+01 6.85973e+01 -9.14679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48041e+04 -1.52672e+04 -1.26325e+05 3.10312e+04 -9.52937e+04 Temperature Pressure (bar) Constr. rmsd 2.96829e+02 1.20953e+01 1.92829e-04 DD step 3065999 load imb.: force 26.2% Step Time Lambda 3066000 61320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97357e+03 1.22094e+04 3.85108e+01 5.64761e+01 -9.12075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45157e+04 -1.52360e+04 -1.25681e+05 3.16767e+04 -9.40045e+04 Temperature Pressure (bar) Constr. rmsd 3.03003e+02 4.24808e+01 1.96880e-04 DD step 3066499 load imb.: force 24.2% Step Time Lambda 3066500 61330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88587e+03 1.23795e+04 3.79537e+01 6.12965e+01 -9.12196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38049e+04 -1.51674e+04 -1.24827e+05 3.09400e+04 -9.38873e+04 Temperature Pressure (bar) Constr. rmsd 2.95956e+02 2.18753e+01 1.97445e-04 DD step 3066999 load imb.: force 18.3% Step Time Lambda 3067000 61340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21577e+03 1.22522e+04 3.56013e+01 6.46393e+01 -9.18387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44271e+04 -1.52548e+04 -1.25952e+05 3.15303e+04 -9.44220e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 -3.27964e+01 2.11127e-04 DD step 3067499 load imb.: force 18.8% Step Time Lambda 3067500 61350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02477e+03 1.21840e+04 3.36510e+01 6.59473e+01 -9.09312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41582e+04 -1.51978e+04 -1.24979e+05 3.11915e+04 -9.37874e+04 Temperature Pressure (bar) Constr. rmsd 2.98361e+02 -1.48407e+01 1.89474e-04 DD step 3067999 load imb.: force 20.0% Step Time Lambda 3068000 61360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10233e+03 1.22188e+04 3.76266e+01 5.39445e+01 -9.14479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44477e+04 -1.52572e+04 -1.25740e+05 3.16915e+04 -9.40487e+04 Temperature Pressure (bar) Constr. rmsd 3.03145e+02 4.78979e+00 1.92746e-04 DD step 3068499 load imb.: force 18.7% Step Time Lambda 3068500 61370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09273e+03 1.22230e+04 3.16294e+01 6.76881e+01 -9.06151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52285e+04 -1.52587e+04 -1.25687e+05 3.16205e+04 -9.40669e+04 Temperature Pressure (bar) Constr. rmsd 3.02465e+02 4.52807e+00 1.94906e-04 DD step 3068999 load imb.: force 24.0% Step Time Lambda 3069000 61380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88628e+03 1.21163e+04 4.07390e+01 6.62133e+01 -9.11509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47633e+04 -1.51233e+04 -1.25928e+05 3.18613e+04 -9.40666e+04 Temperature Pressure (bar) Constr. rmsd 3.04769e+02 2.60017e+01 1.95740e-04 DD step 3069499 load imb.: force 23.9% Step Time Lambda 3069500 61390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05170e+03 1.23313e+04 2.04877e+01 6.08769e+01 -9.09639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49034e+04 -1.53361e+04 -1.25739e+05 3.15796e+04 -9.41594e+04 Temperature Pressure (bar) Constr. rmsd 3.02075e+02 -7.99794e+01 2.04078e-04 DD step 3069999 load imb.: force 21.3% Step Time Lambda 3070000 61400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15087e+03 1.22211e+04 2.89677e+01 6.86645e+01 -9.14083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49155e+04 -1.53295e+04 -1.26184e+05 3.19222e+04 -9.42615e+04 Temperature Pressure (bar) Constr. rmsd 3.05351e+02 2.59999e+01 1.92914e-04 DD step 3070499 load imb.: force 20.1% Step Time Lambda 3070500 61410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20884e+03 1.24412e+04 3.52669e+01 7.00992e+01 -9.13930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50601e+04 -1.54225e+04 -1.26120e+05 3.14837e+04 -9.46366e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 1.16555e+01 2.09648e-04 DD step 3070999 load imb.: force 21.5% Step Time Lambda 3071000 61420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14031e+03 1.23323e+04 2.66849e+01 6.55975e+01 -9.14373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45762e+04 -1.52109e+04 -1.25659e+05 3.12623e+04 -9.43971e+04 Temperature Pressure (bar) Constr. rmsd 2.99039e+02 1.31597e+01 1.92165e-04 DD step 3071499 load imb.: force 26.1% Step Time Lambda 3071500 61430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10123e+03 1.22613e+04 3.22775e+01 7.51079e+01 -9.04925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48762e+04 -1.52840e+04 -1.25183e+05 3.10219e+04 -9.41609e+04 Temperature Pressure (bar) Constr. rmsd 2.96739e+02 -5.42087e+01 1.90318e-04 DD step 3071999 load imb.: force 25.0% Step Time Lambda 3072000 61440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08773e+03 1.20464e+04 1.63864e+01 5.92553e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41611e+04 -1.51919e+04 -1.25334e+05 3.11192e+04 -9.42145e+04 Temperature Pressure (bar) Constr. rmsd 2.97670e+02 6.30724e+01 1.76128e-04 DD step 3072499 load imb.: force 22.0% Step Time Lambda 3072500 61450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12945e+03 1.24729e+04 3.35764e+01 4.99843e+01 -9.06281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56752e+04 -1.54181e+04 -1.26036e+05 3.16676e+04 -9.43679e+04 Temperature Pressure (bar) Constr. rmsd 3.02916e+02 2.62526e+01 1.91317e-04 DD step 3072999 load imb.: force 26.9% Step Time Lambda 3073000 61460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24689e+03 1.21026e+04 3.71993e+01 6.41983e+01 -9.15019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45193e+04 -1.51324e+04 -1.25703e+05 3.17046e+04 -9.39980e+04 Temperature Pressure (bar) Constr. rmsd 3.03270e+02 -1.85438e+01 1.95590e-04 DD step 3073499 load imb.: force 20.3% Step Time Lambda 3073500 61470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14374e+03 1.22808e+04 2.69241e+01 7.63072e+01 -9.14386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48453e+04 -1.53155e+04 -1.26072e+05 3.15788e+04 -9.44929e+04 Temperature Pressure (bar) Constr. rmsd 3.02067e+02 -7.22527e+01 2.02406e-04 DD step 3073999 load imb.: force 19.9% Step Time Lambda 3074000 61480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97275e+03 1.24386e+04 3.06277e+01 5.81860e+01 -9.13990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47498e+04 -1.52902e+04 -1.25939e+05 3.14602e+04 -9.44787e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 -3.50009e+01 1.87593e-04 DD step 3074499 load imb.: force 19.9% Step Time Lambda 3074500 61490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00898e+03 1.23836e+04 4.32765e+01 5.00689e+01 -9.10057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45619e+04 -1.53586e+04 -1.25440e+05 3.12571e+04 -9.41831e+04 Temperature Pressure (bar) Constr. rmsd 2.98989e+02 -2.30593e+01 2.01879e-04 DD step 3074999 load imb.: force 24.5% Step Time Lambda 3075000 61500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96126e+03 1.22024e+04 2.43095e+01 4.79120e+01 -9.11304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48021e+04 -1.53149e+04 -1.26011e+05 3.09470e+04 -9.50645e+04 Temperature Pressure (bar) Constr. rmsd 2.96023e+02 -7.40689e+01 1.93017e-04 DD step 3075499 load imb.: force 17.5% Step Time Lambda 3075500 61510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04832e+03 1.20743e+04 2.12189e+01 7.37110e+01 -9.11898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47939e+04 -1.53955e+04 -1.26162e+05 3.10241e+04 -9.51377e+04 Temperature Pressure (bar) Constr. rmsd 2.96760e+02 3.02762e+01 1.96937e-04 DD step 3075999 load imb.: force 22.2% Step Time Lambda 3076000 61520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14600e+03 1.21262e+04 1.83695e+01 6.53446e+01 -9.18781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48314e+04 -1.52210e+04 -1.26575e+05 3.10950e+04 -9.54795e+04 Temperature Pressure (bar) Constr. rmsd 2.97439e+02 3.01867e+01 1.91658e-04 DD step 3076499 load imb.: force 21.3% Step Time Lambda 3076500 61530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12928e+03 1.22193e+04 3.14425e+01 7.09235e+01 -9.11115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43896e+04 -1.52755e+04 -1.25326e+05 3.14370e+04 -9.38887e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 5.97459e+00 2.05251e-04 DD step 3076999 load imb.: force 21.1% Step Time Lambda 3077000 61540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21841e+03 1.21302e+04 2.21764e+01 7.19697e+01 -9.10038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48008e+04 -1.52223e+04 -1.25584e+05 3.12836e+04 -9.43005e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 1.27192e+02 1.94672e-04 DD step 3077499 load imb.: force 22.5% Step Time Lambda 3077500 61550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13999e+03 1.20991e+04 1.87776e+01 5.86331e+01 -9.04963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53190e+04 -1.51450e+04 -1.25644e+05 3.14201e+04 -9.42237e+04 Temperature Pressure (bar) Constr. rmsd 3.00549e+02 7.49116e+01 1.92472e-04 DD step 3077999 load imb.: force 20.7% Step Time Lambda 3078000 61560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07775e+03 1.23895e+04 3.69697e+01 4.85096e+01 -9.15311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54501e+04 -1.53136e+04 -1.26742e+05 3.14371e+04 -9.53050e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 4.97325e+01 1.93516e-04 DD step 3078499 load imb.: force 19.0% Step Time Lambda 3078500 61570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12798e+03 1.21688e+04 3.41998e+01 4.85135e+01 -9.11314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50389e+04 -1.52427e+04 -1.26033e+05 3.13093e+04 -9.47241e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 5.44597e+01 1.88084e-04 DD step 3078999 load imb.: force 21.2% Step Time Lambda 3079000 61580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73747e+03 1.23503e+04 2.65316e+01 4.78297e+01 -9.10904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51586e+04 -1.52535e+04 -1.26340e+05 3.17895e+04 -9.45508e+04 Temperature Pressure (bar) Constr. rmsd 3.04082e+02 7.01432e+00 2.02228e-04 DD step 3079499 load imb.: force 25.5% Step Time Lambda 3079500 61590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16711e+03 1.23057e+04 3.31919e+01 7.60021e+01 -9.12057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49094e+04 -1.52893e+04 -1.25822e+05 3.14734e+04 -9.43490e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 -2.40722e+01 2.08114e-04 DD step 3079999 load imb.: force 18.6% Step Time Lambda 3080000 61600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06881e+03 1.24169e+04 4.71420e+01 5.50837e+01 -9.12121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47315e+04 -1.53111e+04 -1.25667e+05 3.14862e+04 -9.41805e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 -6.18218e+01 1.97619e-04 DD step 3080499 load imb.: force 25.8% Step Time Lambda 3080500 61610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14313e+03 1.22272e+04 2.74248e+01 6.48596e+01 -9.09515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49621e+04 -1.52053e+04 -1.25656e+05 3.16542e+04 -9.40020e+04 Temperature Pressure (bar) Constr. rmsd 3.02788e+02 -1.86495e+01 2.00514e-04 DD step 3080999 load imb.: force 19.4% Step Time Lambda 3081000 61620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04755e+03 1.22880e+04 2.38144e+01 5.97853e+01 -9.18522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48258e+04 -1.53449e+04 -1.26604e+05 3.18497e+04 -9.47540e+04 Temperature Pressure (bar) Constr. rmsd 3.04658e+02 3.18168e+01 1.90907e-04 DD step 3081499 load imb.: force 15.8% Step Time Lambda 3081500 61630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04190e+03 1.22545e+04 3.10532e+01 4.23986e+01 -9.09357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55990e+04 -1.51972e+04 -1.26362e+05 3.11729e+04 -9.51892e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 -7.03903e+00 1.86526e-04 DD step 3081999 load imb.: force 19.2% Step Time Lambda 3082000 61640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15980e+03 1.22832e+04 1.63997e+01 5.80421e+01 -9.20192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46674e+04 -1.54010e+04 -1.26570e+05 3.15662e+04 -9.50040e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 1.53458e+01 1.93099e-04 DD step 3082499 load imb.: force 22.1% Step Time Lambda 3082500 61650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07715e+03 1.22056e+04 2.05409e+01 5.40258e+01 -9.11546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47369e+04 -1.51814e+04 -1.25716e+05 3.14822e+04 -9.42335e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 3.48942e+01 1.95017e-04 DD step 3082999 load imb.: force 20.3% Step Time Lambda 3083000 61660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05536e+03 1.22817e+04 2.08848e+01 5.99657e+01 -9.16192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48618e+04 -1.52936e+04 -1.26357e+05 3.10823e+04 -9.52743e+04 Temperature Pressure (bar) Constr. rmsd 2.97317e+02 8.00313e+00 1.96539e-04 DD step 3083499 load imb.: force 24.7% Step Time Lambda 3083500 61670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08906e+03 1.22883e+04 3.25597e+01 7.63826e+01 -9.10421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46840e+04 -1.53162e+04 -1.25556e+05 3.10123e+04 -9.45438e+04 Temperature Pressure (bar) Constr. rmsd 2.96647e+02 -3.48960e+01 1.88403e-04 DD step 3083999 load imb.: force 19.6% Step Time Lambda 3084000 61680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14840e+03 1.24038e+04 4.32673e+01 5.24794e+01 -9.16819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49190e+04 -1.54364e+04 -1.26389e+05 3.11545e+04 -9.52349e+04 Temperature Pressure (bar) Constr. rmsd 2.98008e+02 -2.53930e+01 1.85376e-04 DD step 3084499 load imb.: force 22.7% Step Time Lambda 3084500 61690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11982e+03 1.19588e+04 2.93564e+01 5.56950e+01 -9.15396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44919e+04 -1.52270e+04 -1.26095e+05 3.14244e+04 -9.46704e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 4.48778e+01 1.97753e-04 DD step 3084999 load imb.: force 19.8% Step Time Lambda 3085000 61700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89062e+03 1.21557e+04 2.64608e+01 6.49903e+01 -9.13547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53506e+04 -1.52646e+04 -1.26832e+05 3.12224e+04 -9.56096e+04 Temperature Pressure (bar) Constr. rmsd 2.98657e+02 3.32263e+01 1.95926e-04 DD step 3085499 load imb.: force 20.2% Step Time Lambda 3085500 61710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98643e+03 1.22970e+04 1.86792e+01 4.92273e+01 -9.14960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49020e+04 -1.52449e+04 -1.26292e+05 3.16403e+04 -9.46513e+04 Temperature Pressure (bar) Constr. rmsd 3.02655e+02 -4.90007e+01 2.07639e-04 DD step 3085999 load imb.: force 17.4% Step Time Lambda 3086000 61720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00461e+03 1.23809e+04 2.08873e+01 7.48319e+01 -9.12316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47851e+04 -1.51485e+04 -1.25684e+05 3.13404e+04 -9.43435e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 9.57490e+00 1.88932e-04 DD step 3086499 load imb.: force 20.5% Step Time Lambda 3086500 61730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26025e+03 1.22439e+04 5.02990e+01 5.65151e+01 -9.17124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51214e+04 -1.53378e+04 -1.26561e+05 3.15693e+04 -9.49915e+04 Temperature Pressure (bar) Constr. rmsd 3.01975e+02 7.14957e+01 1.92564e-04 DD step 3086999 load imb.: force 22.7% Step Time Lambda 3087000 61740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04300e+03 1.23052e+04 2.79153e+01 5.15139e+01 -9.13758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50537e+04 -1.53808e+04 -1.26383e+05 3.12299e+04 -9.51528e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 7.43140e+01 1.97558e-04 DD step 3087499 load imb.: force 19.3% Step Time Lambda 3087500 61750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08493e+03 1.21080e+04 4.04526e+01 7.17601e+01 -9.07742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52969e+04 -1.53955e+04 -1.26161e+05 3.19214e+04 -9.42400e+04 Temperature Pressure (bar) Constr. rmsd 3.05344e+02 3.75984e+01 1.97539e-04 DD step 3087999 load imb.: force 20.8% Step Time Lambda 3088000 61760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11032e+03 1.24312e+04 4.06456e+01 6.82012e+01 -9.07590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53016e+04 -1.53417e+04 -1.25752e+05 3.10991e+04 -9.46529e+04 Temperature Pressure (bar) Constr. rmsd 2.97478e+02 3.68211e+01 1.98574e-04 DD step 3088499 load imb.: force 19.2% Step Time Lambda 3088500 61770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99160e+03 1.22192e+04 3.71759e+01 5.91944e+01 -9.11618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46381e+04 -1.52719e+04 -1.25765e+05 3.14138e+04 -9.43508e+04 Temperature Pressure (bar) Constr. rmsd 3.00488e+02 -3.36859e+01 1.97143e-04 DD step 3088999 load imb.: force 18.0% Step Time Lambda 3089000 61780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00428e+03 1.21550e+04 2.52348e+01 7.67448e+01 -9.08157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43377e+04 -1.52167e+04 -1.25109e+05 3.12223e+04 -9.38865e+04 Temperature Pressure (bar) Constr. rmsd 2.98657e+02 -5.51030e+01 1.87777e-04 DD step 3089499 load imb.: force 20.7% Step Time Lambda 3089500 61790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96120e+03 1.22235e+04 2.58355e+01 8.03717e+01 -9.18183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46821e+04 -1.52224e+04 -1.26432e+05 3.11511e+04 -9.52808e+04 Temperature Pressure (bar) Constr. rmsd 2.97975e+02 1.42428e+01 2.01314e-04 DD step 3089999 load imb.: force 19.9% Step Time Lambda 3090000 61800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97184e+03 1.22079e+04 3.65390e+01 6.14079e+01 -9.19093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42973e+04 -1.52297e+04 -1.26159e+05 3.08116e+04 -9.53470e+04 Temperature Pressure (bar) Constr. rmsd 2.94728e+02 -2.46448e+01 1.87898e-04 DD step 3090499 load imb.: force 21.1% Step Time Lambda 3090500 61810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21651e+03 1.24860e+04 3.86847e+01 6.39314e+01 -9.13136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55047e+04 -1.54791e+04 -1.26492e+05 3.18064e+04 -9.46860e+04 Temperature Pressure (bar) Constr. rmsd 3.04243e+02 -1.47016e+01 2.01291e-04 DD step 3090999 load imb.: force 18.0% Step Time Lambda 3091000 61820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03375e+03 1.24931e+04 3.67644e+01 5.44056e+01 -9.12056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50598e+04 -1.53478e+04 -1.25995e+05 3.14841e+04 -9.45112e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 -5.69870e+01 1.93835e-04 DD step 3091499 load imb.: force 21.2% Step Time Lambda 3091500 61830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15683e+03 1.22507e+04 4.24139e+01 5.33063e+01 -9.15942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46760e+04 -1.53569e+04 -1.26124e+05 3.10957e+04 -9.50282e+04 Temperature Pressure (bar) Constr. rmsd 2.97446e+02 -1.19977e+02 1.91602e-04 DD step 3091999 load imb.: force 24.0% Step Time Lambda 3092000 61840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96574e+03 1.22785e+04 4.82311e+01 7.20202e+01 -9.09415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43700e+04 -1.51728e+04 -1.25120e+05 3.15391e+04 -9.35807e+04 Temperature Pressure (bar) Constr. rmsd 3.01687e+02 -4.25224e+00 2.00187e-04 DD step 3092499 load imb.: force 19.0% Step Time Lambda 3092500 61850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14004e+03 1.22767e+04 4.53567e+01 5.97068e+01 -9.14184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42937e+04 -1.51891e+04 -1.25379e+05 3.16185e+04 -9.37609e+04 Temperature Pressure (bar) Constr. rmsd 3.02447e+02 -1.43619e+01 2.21337e-04 DD step 3092999 load imb.: force 22.1% Step Time Lambda 3093000 61860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01218e+03 1.21053e+04 4.13799e+01 7.71052e+01 -9.07439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45049e+04 -1.51476e+04 -1.25160e+05 3.13086e+04 -9.38519e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 6.70883e+01 1.88141e-04 DD step 3093499 load imb.: force 16.1% Step Time Lambda 3093500 61870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17390e+03 1.24121e+04 3.56593e+01 5.45303e+01 -9.06150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58783e+04 -1.53918e+04 -1.26209e+05 3.17961e+04 -9.44129e+04 Temperature Pressure (bar) Constr. rmsd 3.04145e+02 5.81521e+01 1.96394e-04 DD step 3093999 load imb.: force 21.7% Step Time Lambda 3094000 61880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12598e+03 1.25447e+04 2.37105e+01 5.33328e+01 -9.16268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49727e+04 -1.53497e+04 -1.26201e+05 3.14814e+04 -9.47200e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 4.30208e+01 1.97549e-04 DD step 3094499 load imb.: force 20.9% Step Time Lambda 3094500 61890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28170e+03 1.25107e+04 3.90802e+01 6.21661e+01 -9.17680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51461e+04 -1.54728e+04 -1.26493e+05 3.14688e+04 -9.50244e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 -1.88439e+01 1.90221e-04 DD step 3094999 load imb.: force 21.6% Step Time Lambda 3095000 61900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08980e+03 1.24582e+04 2.12040e+01 5.25666e+01 -9.12158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54423e+04 -1.54917e+04 -1.26528e+05 3.12837e+04 -9.52443e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 -3.63701e+00 1.91362e-04 DD step 3095499 load imb.: force 17.5% Step Time Lambda 3095500 61910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98792e+03 1.24353e+04 2.92485e+01 5.24191e+01 -9.08679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56270e+04 -1.54023e+04 -1.26392e+05 3.10003e+04 -9.53920e+04 Temperature Pressure (bar) Constr. rmsd 2.96533e+02 9.71741e+01 2.00385e-04 DD step 3095999 load imb.: force 20.0% Step Time Lambda 3096000 61920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11179e+03 1.24549e+04 1.73786e+01 4.69479e+01 -9.07373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53279e+04 -1.54043e+04 -1.25839e+05 3.10385e+04 -9.48001e+04 Temperature Pressure (bar) Constr. rmsd 2.96898e+02 -3.43149e+01 1.99525e-04 DD step 3096499 load imb.: force 18.2% Step Time Lambda 3096500 61930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02021e+03 1.22682e+04 3.13436e+01 6.29052e+01 -9.09188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44819e+04 -1.51643e+04 -1.25182e+05 3.14287e+04 -9.37537e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 -4.65266e-02 1.92456e-04 DD step 3096999 load imb.: force 20.4% Step Time Lambda 3097000 61940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87164e+03 1.21838e+04 2.22518e+01 7.03614e+01 -9.06834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45054e+04 -1.52110e+04 -1.25252e+05 3.14680e+04 -9.37837e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 1.04927e+01 1.99557e-04 DD step 3097499 load imb.: force 22.5% Step Time Lambda 3097500 61950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10149e+03 1.20527e+04 2.62073e+01 6.04880e+01 -9.08511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44653e+04 -1.53501e+04 -1.25426e+05 3.13649e+04 -9.40607e+04 Temperature Pressure (bar) Constr. rmsd 3.00020e+02 2.91456e+00 2.00276e-04 DD step 3097999 load imb.: force 20.8% Step Time Lambda 3098000 61960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24377e+03 1.25044e+04 2.96170e+01 8.05700e+01 -9.17727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54473e+04 -1.53806e+04 -1.26742e+05 3.12921e+04 -9.54501e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 -1.66304e+01 1.89253e-04 DD step 3098499 load imb.: force 16.3% Step Time Lambda 3098500 61970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79600e+03 1.23349e+04 2.02027e+01 4.98035e+01 -9.08040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43506e+04 -1.51691e+04 -1.25123e+05 3.14055e+04 -9.37172e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 -5.23778e+01 1.96883e-04 DD step 3098999 load imb.: force 20.4% Step Time Lambda 3099000 61980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95587e+03 1.23845e+04 3.14458e+01 6.86054e+01 -9.09745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47415e+04 -1.53711e+04 -1.25647e+05 3.14905e+04 -9.41561e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 2.83142e+01 1.98621e-04 DD step 3099499 load imb.: force 17.9% Step Time Lambda 3099500 61990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30195e+03 1.21245e+04 3.42597e+01 7.41823e+01 -9.14028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45795e+04 -1.52275e+04 -1.25675e+05 3.11776e+04 -9.44973e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 -2.94573e+01 1.99812e-04 DD step 3099999 load imb.: force 19.1% Step Time Lambda 3100000 62000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04170e+03 1.24872e+04 2.12328e+01 7.31806e+01 -9.10979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50513e+04 -1.54469e+04 -1.25973e+05 3.18068e+04 -9.41661e+04 Temperature Pressure (bar) Constr. rmsd 3.04247e+02 -4.05255e+01 2.01716e-04 DD step 3100499 load imb.: force 21.2% Step Time Lambda 3100500 62010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83003e+03 1.21641e+04 2.00374e+01 8.00734e+01 -9.05830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47492e+04 -1.52867e+04 -1.25525e+05 3.14950e+04 -9.40297e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 1.18456e+01 2.00674e-04 DD step 3100999 load imb.: force 21.0% Step Time Lambda 3101000 62020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02852e+03 1.24686e+04 1.95657e+01 4.83202e+01 -9.10766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47665e+04 -1.54245e+04 -1.25703e+05 3.13892e+04 -9.43134e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 -4.88584e+00 1.94111e-04 DD step 3101499 load imb.: force 21.3% Step Time Lambda 3101500 62030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07402e+03 1.23118e+04 2.10579e+01 7.19240e+01 -9.10672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48820e+04 -1.54098e+04 -1.25880e+05 3.14960e+04 -9.43842e+04 Temperature Pressure (bar) Constr. rmsd 3.01275e+02 9.16441e+01 2.02529e-04 DD step 3101999 load imb.: force 18.5% Step Time Lambda 3102000 62040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08538e+03 1.24105e+04 3.63682e+01 5.72419e+01 -9.12832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48503e+04 -1.52594e+04 -1.25803e+05 3.10301e+04 -9.47732e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 2.47887e+01 1.87551e-04 DD step 3102499 load imb.: force 19.1% Step Time Lambda 3102500 62050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98134e+03 1.22277e+04 2.94197e+01 7.21327e+01 -9.14898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40600e+04 -1.50323e+04 -1.25272e+05 3.12935e+04 -9.39781e+04 Temperature Pressure (bar) Constr. rmsd 2.99337e+02 -9.92196e+00 1.81375e-04 DD step 3102999 load imb.: force 22.2% Step Time Lambda 3103000 62060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00240e+03 1.22196e+04 2.78215e+01 7.43087e+01 -9.11096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48417e+04 -1.52406e+04 -1.25868e+05 3.14459e+04 -9.44218e+04 Temperature Pressure (bar) Constr. rmsd 3.00795e+02 -1.94917e+01 2.06154e-04 DD step 3103499 load imb.: force 20.9% Step Time Lambda 3103500 62070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14336e+03 1.24928e+04 2.78912e+01 6.75631e+01 -9.06242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51802e+04 -1.54143e+04 -1.25487e+05 3.14535e+04 -9.40337e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 -6.58432e+00 1.91348e-04 DD step 3103999 load imb.: force 26.6% Step Time Lambda 3104000 62080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04098e+03 1.23091e+04 3.51742e+01 7.55854e+01 -9.08519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49119e+04 -1.53850e+04 -1.25688e+05 3.14526e+04 -9.42353e+04 Temperature Pressure (bar) Constr. rmsd 3.00859e+02 3.31495e+01 1.85544e-04 DD step 3104499 load imb.: force 21.5% Step Time Lambda 3104500 62090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22628e+03 1.23030e+04 2.59338e+01 4.71287e+01 -9.10222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49769e+04 -1.53931e+04 -1.25790e+05 3.12653e+04 -9.45246e+04 Temperature Pressure (bar) Constr. rmsd 2.99068e+02 1.00908e+02 2.00946e-04 DD step 3104999 load imb.: force 18.3% Step Time Lambda 3105000 62100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13057e+03 1.21286e+04 2.61961e+01 7.85049e+01 -9.11792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41800e+04 -1.51122e+04 -1.25108e+05 3.17224e+04 -9.33852e+04 Temperature Pressure (bar) Constr. rmsd 3.03440e+02 -8.76496e+01 1.96268e-04 DD step 3105499 load imb.: force 18.1% Step Time Lambda 3105500 62110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05844e+03 1.20030e+04 2.19169e+01 6.74531e+01 -9.12407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46060e+04 -1.51116e+04 -1.25807e+05 3.11302e+04 -9.46772e+04 Temperature Pressure (bar) Constr. rmsd 2.97776e+02 -3.87691e+00 1.98359e-04 DD step 3105999 load imb.: force 20.2% Step Time Lambda 3106000 62120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95410e+03 1.23586e+04 3.04476e+01 7.56680e+01 -9.07096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51467e+04 -1.51958e+04 -1.25633e+05 3.12135e+04 -9.44199e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 -3.83860e+00 1.94409e-04 DD step 3106499 load imb.: force 22.1% Step Time Lambda 3106500 62130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17928e+03 1.24482e+04 3.65022e+01 7.12390e+01 -9.13382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47405e+04 -1.54437e+04 -1.25787e+05 3.20309e+04 -9.37563e+04 Temperature Pressure (bar) Constr. rmsd 3.06391e+02 2.29238e+01 2.09789e-04 DD step 3106999 load imb.: force 19.1% Step Time Lambda 3107000 62140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27178e+03 1.22059e+04 2.41645e+01 5.38526e+01 -9.14443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45921e+04 -1.52708e+04 -1.25752e+05 3.15578e+04 -9.41938e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 -4.71720e+00 2.00191e-04 DD step 3107499 load imb.: force 18.2% Step Time Lambda 3107500 62150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35545e+03 1.22741e+04 2.90350e+01 6.89900e+01 -9.11925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49605e+04 -1.54391e+04 -1.25865e+05 3.08731e+04 -9.49915e+04 Temperature Pressure (bar) Constr. rmsd 2.95316e+02 -1.09045e+02 1.99829e-04 DD step 3107999 load imb.: force 17.9% Step Time Lambda 3108000 62160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09323e+03 1.23192e+04 3.50517e+01 4.86152e+01 -9.10770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49298e+04 -1.54730e+04 -1.25984e+05 3.14637e+04 -9.45201e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 -5.30261e+01 1.92982e-04 DD step 3108499 load imb.: force 19.5% Step Time Lambda 3108500 62170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13557e+03 1.23262e+04 2.78458e+01 7.51465e+01 -9.11583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48504e+04 -1.52787e+04 -1.25723e+05 3.15345e+04 -9.41882e+04 Temperature Pressure (bar) Constr. rmsd 3.01642e+02 4.83468e+01 1.99988e-04 DD step 3108999 load imb.: force 20.8% Step Time Lambda 3109000 62180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21554e+03 1.21468e+04 3.70213e+01 7.72877e+01 -9.12313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46695e+04 -1.52368e+04 -1.25661e+05 3.15047e+04 -9.41563e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 5.19095e+01 1.94332e-04 DD step 3109499 load imb.: force 20.3% Step Time Lambda 3109500 62190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12460e+03 1.21459e+04 2.77533e+01 5.19795e+01 -9.12852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50759e+04 -1.52084e+04 -1.26219e+05 3.15779e+04 -9.46414e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 -1.81575e+01 2.09451e-04 DD step 3109999 load imb.: force 22.5% Step Time Lambda 3110000 62200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40564e+03 1.22616e+04 4.01588e+01 7.83306e+01 -9.13878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51781e+04 -1.53949e+04 -1.26175e+05 3.16870e+04 -9.44880e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 -1.91112e+01 2.06482e-04 DD step 3110499 load imb.: force 18.6% Step Time Lambda 3110500 62210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07444e+03 1.22038e+04 2.57264e+01 6.64016e+01 -9.07145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50991e+04 -1.53997e+04 -1.25843e+05 3.15974e+04 -9.42455e+04 Temperature Pressure (bar) Constr. rmsd 3.02245e+02 3.82810e+01 1.97424e-04 DD step 3110999 load imb.: force 21.7% Step Time Lambda 3111000 62220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94775e+03 1.21279e+04 4.52640e+01 6.57020e+01 -9.12276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42459e+04 -1.52077e+04 -1.25495e+05 3.16118e+04 -9.38828e+04 Temperature Pressure (bar) Constr. rmsd 3.02382e+02 -4.89968e+00 2.01154e-04 DD step 3111499 load imb.: force 22.4% Step Time Lambda 3111500 62230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97877e+03 1.23758e+04 2.02746e+01 6.30384e+01 -9.08539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56216e+04 -1.52177e+04 -1.26255e+05 3.13003e+04 -9.49550e+04 Temperature Pressure (bar) Constr. rmsd 2.99403e+02 -2.34182e+01 2.01683e-04 DD step 3111999 load imb.: force 21.0% Step Time Lambda 3112000 62240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17868e+03 1.19533e+04 3.61872e+01 4.86318e+01 -9.14992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38461e+04 -1.52336e+04 -1.25362e+05 3.14044e+04 -9.39577e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 -1.05122e+02 1.80924e-04 DD step 3112499 load imb.: force 21.4% Step Time Lambda 3112500 62250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01506e+03 1.21889e+04 3.07305e+01 5.66185e+01 -9.08313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44389e+04 -1.50752e+04 -1.25054e+05 3.14946e+04 -9.35595e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 -5.39921e+01 1.93892e-04 DD step 3112999 load imb.: force 19.8% Step Time Lambda 3113000 62260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19984e+03 1.21322e+04 3.05093e+01 5.46581e+01 -9.15664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47857e+04 -1.53279e+04 -1.26263e+05 3.12906e+04 -9.49723e+04 Temperature Pressure (bar) Constr. rmsd 2.99310e+02 3.18112e+00 2.00076e-04 DD step 3113499 load imb.: force 21.6% Step Time Lambda 3113500 62270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12322e+03 1.22491e+04 2.57490e+01 4.77751e+01 -9.11782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47718e+04 -1.53575e+04 -1.25862e+05 3.12829e+04 -9.45788e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 5.57419e+01 1.94372e-04 DD step 3113999 load imb.: force 22.4% Step Time Lambda 3114000 62280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08027e+03 1.21985e+04 2.54398e+01 7.44491e+01 -9.08439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50456e+04 -1.53205e+04 -1.25831e+05 3.17642e+04 -9.40672e+04 Temperature Pressure (bar) Constr. rmsd 3.03840e+02 6.43602e+00 1.99417e-04 DD step 3114499 load imb.: force 19.3% Step Time Lambda 3114500 62290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94347e+03 1.23047e+04 4.02957e+01 6.73351e+01 -9.08605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51252e+04 -1.53286e+04 -1.25958e+05 3.13573e+04 -9.46012e+04 Temperature Pressure (bar) Constr. rmsd 2.99948e+02 -2.10069e+01 2.22824e-04 DD step 3114999 load imb.: force 22.9% Step Time Lambda 3115000 62300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95932e+03 1.21955e+04 2.19628e+01 8.34089e+01 -9.08232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48675e+04 -1.52359e+04 -1.25666e+05 3.16098e+04 -9.40565e+04 Temperature Pressure (bar) Constr. rmsd 3.02363e+02 -2.00559e+01 2.01139e-04 DD step 3115499 load imb.: force 19.6% Step Time Lambda 3115500 62310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13799e+03 1.22254e+04 1.91567e+01 6.70225e+01 -9.08892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50340e+04 -1.53991e+04 -1.25873e+05 3.16827e+04 -9.41901e+04 Temperature Pressure (bar) Constr. rmsd 3.03060e+02 -1.50440e+01 2.03437e-04 DD step 3115999 load imb.: force 18.1% Step Time Lambda 3116000 62320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16866e+03 1.20723e+04 2.99131e+01 5.13913e+01 -9.12548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49610e+04 -1.52311e+04 -1.26125e+05 3.16901e+04 -9.44346e+04 Temperature Pressure (bar) Constr. rmsd 3.03131e+02 2.52769e+01 2.02456e-04 DD step 3116499 load imb.: force 21.5% Step Time Lambda 3116500 62330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04445e+03 1.24104e+04 3.79546e+01 5.16113e+01 -9.11930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44958e+04 -1.53862e+04 -1.25531e+05 3.11952e+04 -9.43355e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 -6.23498e+01 1.95316e-04 DD step 3116999 load imb.: force 22.8% Step Time Lambda 3117000 62340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03962e+03 1.21780e+04 2.26762e+01 5.88019e+01 -9.10784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46337e+04 -1.52349e+04 -1.25648e+05 3.13180e+04 -9.43299e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -1.11188e+01 2.00044e-04 DD step 3117499 load imb.: force 17.0% Step Time Lambda 3117500 62350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99636e+03 1.21148e+04 3.57602e+01 4.93246e+01 -9.11367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45703e+04 -1.52073e+04 -1.25718e+05 3.10154e+04 -9.47026e+04 Temperature Pressure (bar) Constr. rmsd 2.96677e+02 1.41635e+02 2.07719e-04 DD step 3117999 load imb.: force 19.3% Step Time Lambda 3118000 62360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10448e+03 1.24185e+04 2.50314e+01 7.95887e+01 -9.13510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54739e+04 -1.54184e+04 -1.26616e+05 3.18238e+04 -9.47918e+04 Temperature Pressure (bar) Constr. rmsd 3.04410e+02 3.19754e+01 2.00062e-04 DD step 3118499 load imb.: force 18.4% Step Time Lambda 3118500 62370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01856e+03 1.22702e+04 4.00384e+01 6.26517e+01 -9.13041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43438e+04 -1.52694e+04 -1.25526e+05 3.13051e+04 -9.42206e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 -3.93893e+00 2.05355e-04 DD step 3118999 load imb.: force 16.7% Step Time Lambda 3119000 62380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99681e+03 1.20438e+04 3.12756e+01 7.68318e+01 -9.09038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43677e+04 -1.51818e+04 -1.25305e+05 3.11736e+04 -9.41309e+04 Temperature Pressure (bar) Constr. rmsd 2.98191e+02 -2.81694e+01 1.82133e-04 DD step 3119499 load imb.: force 20.5% Step Time Lambda 3119500 62390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11231e+03 1.22906e+04 2.67278e+01 5.81910e+01 -9.09647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52752e+04 -1.53871e+04 -1.26139e+05 3.14482e+04 -9.46910e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 1.17190e+01 1.97882e-04 DD step 3119999 load imb.: force 22.8% Step Time Lambda 3120000 62400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05769e+03 1.22163e+04 2.84164e+01 5.46836e+01 -9.09269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44486e+04 -1.53941e+04 -1.25413e+05 3.10066e+04 -9.44059e+04 Temperature Pressure (bar) Constr. rmsd 2.96593e+02 -4.78478e+01 1.95672e-04 DD step 3120499 load imb.: force 19.8% Step Time Lambda 3120500 62410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10394e+03 1.24864e+04 3.00352e+01 5.54662e+01 -9.08533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50242e+04 -1.53886e+04 -1.25590e+05 3.09209e+04 -9.46694e+04 Temperature Pressure (bar) Constr. rmsd 2.95773e+02 -1.22092e+02 1.98475e-04 DD step 3120999 load imb.: force 19.6% Step Time Lambda 3121000 62420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24968e+03 1.22488e+04 3.42298e+01 6.55545e+01 -9.15505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44378e+04 -1.53754e+04 -1.25765e+05 3.12953e+04 -9.44700e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 -2.34297e+01 1.91415e-04 DD step 3121499 load imb.: force 24.1% Step Time Lambda 3121500 62430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34431e+03 1.20147e+04 2.15984e+01 4.72862e+01 -9.11364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46822e+04 -1.52493e+04 -1.25640e+05 3.13639e+04 -9.42762e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 -2.03788e+01 2.03204e-04 DD step 3121999 load imb.: force 25.2% Step Time Lambda 3122000 62440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07382e+03 1.19527e+04 3.50734e+01 7.03269e+01 -9.13766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42920e+04 -1.52618e+04 -1.25798e+05 3.10759e+04 -9.47225e+04 Temperature Pressure (bar) Constr. rmsd 2.97256e+02 -6.28087e+01 1.83237e-04 DD step 3122499 load imb.: force 21.1% Step Time Lambda 3122500 62450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31814e+03 1.22102e+04 3.09450e+01 5.94438e+01 -9.19229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49245e+04 -1.54061e+04 -1.26635e+05 3.10894e+04 -9.55453e+04 Temperature Pressure (bar) Constr. rmsd 2.97386e+02 8.29067e+01 1.94080e-04 DD step 3122999 load imb.: force 17.2% Step Time Lambda 3123000 62460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15147e+03 1.21358e+04 2.48740e+01 5.46963e+01 -9.10951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47751e+04 -1.52916e+04 -1.25795e+05 3.14299e+04 -9.43651e+04 Temperature Pressure (bar) Constr. rmsd 3.00642e+02 5.38769e+01 2.18019e-04 DD step 3123499 load imb.: force 20.4% Step Time Lambda 3123500 62470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92694e+03 1.22603e+04 3.54144e+01 6.07488e+01 -9.19251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44245e+04 -1.51767e+04 -1.26243e+05 3.15287e+04 -9.47142e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 -1.00073e+02 2.11876e-04 DD step 3123999 load imb.: force 20.7% Step Time Lambda 3124000 62480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00486e+03 1.23228e+04 3.83558e+01 6.60253e+01 -9.11054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42135e+04 -1.51724e+04 -1.25059e+05 3.17331e+04 -9.33262e+04 Temperature Pressure (bar) Constr. rmsd 3.03543e+02 -8.01023e+01 2.02684e-04 DD step 3124499 load imb.: force 20.4% Step Time Lambda 3124500 62490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86723e+03 1.25052e+04 3.13894e+01 6.52912e+01 -9.11636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50918e+04 -1.54338e+04 -1.26220e+05 3.10641e+04 -9.51561e+04 Temperature Pressure (bar) Constr. rmsd 2.97143e+02 -6.79133e+01 1.92264e-04 DD step 3124999 load imb.: force 19.2% Step Time Lambda 3125000 62500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25956e+03 1.23011e+04 3.67888e+01 7.86268e+01 -9.19039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52879e+04 -1.53733e+04 -1.26889e+05 3.13810e+04 -9.55081e+04 Temperature Pressure (bar) Constr. rmsd 3.00175e+02 1.71472e+01 1.93047e-04 DD step 3125499 load imb.: force 28.6% Step Time Lambda 3125500 62510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10779e+03 1.22260e+04 3.66148e+01 5.04435e+01 -9.18606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44754e+04 -1.52150e+04 -1.26130e+05 3.12253e+04 -9.49049e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 -2.12842e+01 1.97790e-04 DD step 3125999 load imb.: force 22.0% Step Time Lambda 3126000 62520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14657e+03 1.22378e+04 1.84151e+01 6.48310e+01 -9.14534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48010e+04 -1.53639e+04 -1.26151e+05 3.12227e+04 -9.49280e+04 Temperature Pressure (bar) Constr. rmsd 2.98661e+02 -1.13888e+02 1.93560e-04 DD step 3126499 load imb.: force 17.7% Step Time Lambda 3126500 62530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19166e+03 1.23106e+04 3.53394e+01 5.12400e+01 -9.14536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47842e+04 -1.53297e+04 -1.25979e+05 3.16825e+04 -9.42962e+04 Temperature Pressure (bar) Constr. rmsd 3.03059e+02 1.38082e+01 1.89989e-04 DD step 3126999 load imb.: force 19.3% Step Time Lambda 3127000 62540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84833e+03 1.26555e+04 3.45199e+01 4.40900e+01 -9.10173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57972e+04 -1.54775e+04 -1.26709e+05 3.16802e+04 -9.50293e+04 Temperature Pressure (bar) Constr. rmsd 3.03036e+02 4.98707e+01 1.97503e-04 DD step 3127499 load imb.: force 19.4% Step Time Lambda 3127500 62550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92831e+03 1.22960e+04 5.55357e+01 6.30324e+01 -9.12496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42848e+04 -1.52315e+04 -1.25423e+05 3.10411e+04 -9.43819e+04 Temperature Pressure (bar) Constr. rmsd 2.96923e+02 1.85429e+01 1.89179e-04 DD step 3127999 load imb.: force 18.0% Step Time Lambda 3128000 62560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04415e+03 1.22611e+04 3.00266e+01 7.16009e+01 -9.13237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.54372e+04 -1.26167e+05 3.15139e+04 -9.46532e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 -6.15405e+01 2.02927e-04 DD step 3128499 load imb.: force 21.5% Step Time Lambda 3128500 62570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09878e+03 1.22146e+04 5.18216e+01 3.55215e+01 -9.09208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48162e+04 -1.53125e+04 -1.25649e+05 3.12911e+04 -9.43576e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 -1.03249e+02 1.88245e-04 DD step 3128999 load imb.: force 23.4% Step Time Lambda 3129000 62580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96192e+03 1.21691e+04 4.29760e+01 7.48750e+01 -9.17259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49307e+04 -1.51542e+04 -1.26562e+05 3.16742e+04 -9.48879e+04 Temperature Pressure (bar) Constr. rmsd 3.02979e+02 5.02210e+01 1.95800e-04 DD step 3129499 load imb.: force 19.5% Step Time Lambda 3129500 62590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16316e+03 1.24697e+04 2.41422e+01 4.85674e+01 -9.12348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52059e+04 -1.53631e+04 -1.26098e+05 3.14236e+04 -9.46747e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 4.43411e+01 2.04498e-04 DD step 3129999 load imb.: force 20.4% Step Time Lambda 3130000 62600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15983e+03 1.21277e+04 3.00677e+01 6.00018e+01 -9.11906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47590e+04 -1.53102e+04 -1.25882e+05 3.14512e+04 -9.44310e+04 Temperature Pressure (bar) Constr. rmsd 3.00846e+02 1.18542e+01 1.91399e-04 DD step 3130499 load imb.: force 19.9% Step Time Lambda 3130500 62610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16745e+03 1.21189e+04 6.25605e+01 5.10068e+01 -9.12853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45193e+04 -1.53164e+04 -1.25721e+05 3.12799e+04 -9.44411e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 -1.54886e+01 1.94465e-04 DD step 3130999 load imb.: force 20.4% Step Time Lambda 3131000 62620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25556e+03 1.22060e+04 2.66854e+01 5.64508e+01 -9.14665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48221e+04 -1.53763e+04 -1.26120e+05 3.18111e+04 -9.43091e+04 Temperature Pressure (bar) Constr. rmsd 3.04288e+02 -1.13752e+02 1.95588e-04 DD step 3131499 load imb.: force 18.3% Step Time Lambda 3131500 62630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24648e+03 1.21735e+04 2.76051e+01 6.30278e+01 -9.10432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42080e+04 -1.53531e+04 -1.25094e+05 3.13891e+04 -9.37045e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 -5.54997e+01 2.04802e-04 DD step 3131999 load imb.: force 20.7% Step Time Lambda 3132000 62640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06833e+03 1.21526e+04 3.01136e+01 5.60114e+01 -9.09984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44654e+04 -1.51640e+04 -1.25321e+05 3.10564e+04 -9.42643e+04 Temperature Pressure (bar) Constr. rmsd 2.97069e+02 -1.88775e+01 1.88772e-04 DD step 3132499 load imb.: force 24.4% Step Time Lambda 3132500 62650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01393e+03 1.21841e+04 3.25879e+01 5.63253e+01 -9.23714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45922e+04 -1.51882e+04 -1.26865e+05 3.14108e+04 -9.54541e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 -2.20325e+01 1.93933e-04 DD step 3132999 load imb.: force 22.6% Step Time Lambda 3133000 62660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12366e+03 1.26565e+04 3.69197e+01 5.93888e+01 -9.13265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54389e+04 -1.54918e+04 -1.26381e+05 3.09721e+04 -9.54085e+04 Temperature Pressure (bar) Constr. rmsd 2.96264e+02 -1.27318e+02 1.98431e-04 DD step 3133499 load imb.: force 19.4% Step Time Lambda 3133500 62670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21807e+03 1.21427e+04 2.09639e+01 7.22530e+01 -9.17148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42250e+04 -1.51104e+04 -1.25596e+05 3.11648e+04 -9.44313e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 -3.43457e+01 1.97985e-04 DD step 3133999 load imb.: force 18.5% Step Time Lambda 3134000 62680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23610e+03 1.23783e+04 4.00812e+01 4.80632e+01 -9.10774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52980e+04 -1.53777e+04 -1.26051e+05 3.14368e+04 -9.46137e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 1.03932e+02 2.06919e-04 DD step 3134499 load imb.: force 21.7% Step Time Lambda 3134500 62690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20623e+03 1.22244e+04 3.71645e+01 6.97601e+01 -9.08650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50297e+04 -1.53907e+04 -1.25748e+05 3.12975e+04 -9.44503e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 -3.70367e+01 1.91962e-04 DD step 3134999 load imb.: force 23.0% Step Time Lambda 3135000 62700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84768e+03 1.20975e+04 3.88957e+01 6.45387e+01 -9.14444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47214e+04 -1.51182e+04 -1.26235e+05 3.11927e+04 -9.50427e+04 Temperature Pressure (bar) Constr. rmsd 2.98373e+02 1.05906e+01 1.94704e-04 DD step 3135499 load imb.: force 20.4% Step Time Lambda 3135500 62710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17789e+03 1.21341e+04 1.91193e+01 5.87145e+01 -9.14947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48541e+04 -1.53155e+04 -1.26274e+05 3.15405e+04 -9.47340e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 2.70792e+01 1.98141e-04 DD step 3135999 load imb.: force 21.0% Step Time Lambda 3136000 62720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87088e+03 1.23986e+04 3.85972e+01 9.18466e+01 -9.05866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46827e+04 -1.53896e+04 -1.25259e+05 3.21604e+04 -9.30985e+04 Temperature Pressure (bar) Constr. rmsd 3.07630e+02 3.93303e+01 2.03538e-04 DD step 3136499 load imb.: force 21.3% Step Time Lambda 3136500 62730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04595e+03 1.21221e+04 3.32761e+01 7.28628e+01 -9.08530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50466e+04 -1.53411e+04 -1.25967e+05 3.11634e+04 -9.48031e+04 Temperature Pressure (bar) Constr. rmsd 2.98093e+02 2.93938e+01 1.99432e-04 DD step 3136999 load imb.: force 19.2% Step Time Lambda 3137000 62740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98971e+03 1.20007e+04 3.16731e+01 5.82741e+01 -9.12828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45356e+04 -1.50321e+04 -1.25770e+05 3.15178e+04 -9.42524e+04 Temperature Pressure (bar) Constr. rmsd 3.01483e+02 3.88195e+01 2.06589e-04 DD step 3137499 load imb.: force 24.5% Step Time Lambda 3137500 62750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89282e+03 1.22867e+04 3.11219e+01 5.41736e+01 -9.07691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46010e+04 -1.53641e+04 -1.25469e+05 3.11381e+04 -9.43313e+04 Temperature Pressure (bar) Constr. rmsd 2.97851e+02 -2.70565e+00 1.89095e-04 DD step 3137999 load imb.: force 18.7% Step Time Lambda 3138000 62760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18502e+03 1.21439e+04 1.65613e+01 6.87312e+01 -9.12763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51830e+04 -1.52199e+04 -1.26265e+05 3.18439e+04 -9.44211e+04 Temperature Pressure (bar) Constr. rmsd 3.04603e+02 1.50636e+01 1.98427e-04 DD step 3138499 load imb.: force 22.4% Step Time Lambda 3138500 62770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07097e+03 1.19988e+04 2.51261e+01 7.78455e+01 -9.06794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48283e+04 -1.52104e+04 -1.25545e+05 3.12552e+04 -9.42902e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 7.36459e+01 1.87497e-04 DD step 3138999 load imb.: force 22.1% Step Time Lambda 3139000 62780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98649e+03 1.22473e+04 3.04660e+01 6.36997e+01 -9.09304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45566e+04 -1.52348e+04 -1.25394e+05 3.12895e+04 -9.41042e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 -7.92200e+01 1.88890e-04 DD step 3139499 load imb.: force 20.6% Step Time Lambda 3139500 62790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02965e+03 1.21439e+04 3.09952e+01 8.76995e+01 -9.08707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53346e+04 -1.52656e+04 -1.26179e+05 3.16072e+04 -9.45714e+04 Temperature Pressure (bar) Constr. rmsd 3.02338e+02 -8.74440e+00 1.90434e-04 DD step 3139999 load imb.: force 16.5% Step Time Lambda 3140000 62800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14365e+03 1.24525e+04 3.17370e+01 7.04206e+01 -9.05100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50491e+04 -1.53133e+04 -1.25174e+05 3.13682e+04 -9.38059e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 1.15899e+00 2.09568e-04 DD step 3140499 load imb.: force 19.9% Step Time Lambda 3140500 62810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03417e+03 1.22847e+04 2.29483e+01 7.36780e+01 -9.16548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47329e+04 -1.52710e+04 -1.26243e+05 3.12310e+04 -9.50121e+04 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 2.93027e+01 1.92675e-04 DD step 3140999 load imb.: force 24.5% Step Time Lambda 3141000 62820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28637e+03 1.23922e+04 2.58626e+01 8.29840e+01 -9.09682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51619e+04 -1.52805e+04 -1.25623e+05 3.13528e+04 -9.42703e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 -1.87406e+01 1.96941e-04 DD step 3141499 load imb.: force 20.1% Step Time Lambda 3141500 62830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91989e+03 1.23866e+04 2.89912e+01 8.72614e+01 -9.14857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48432e+04 -1.52735e+04 -1.26180e+05 3.12381e+04 -9.49416e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 2.71222e+01 2.02818e-04 DD step 3141999 load imb.: force 20.1% Step Time Lambda 3142000 62840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97625e+03 1.23180e+04 2.99814e+01 6.66914e+01 -9.13972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44893e+04 -1.52731e+04 -1.25769e+05 3.10134e+04 -9.47553e+04 Temperature Pressure (bar) Constr. rmsd 2.96658e+02 2.48763e+01 2.04486e-04 DD step 3142499 load imb.: force 19.5% Step Time Lambda 3142500 62850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02464e+03 1.22057e+04 3.48178e+01 6.40123e+01 -9.04395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43096e+04 -1.52988e+04 -1.24719e+05 3.14378e+04 -9.32810e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 5.83296e+00 1.93720e-04 DD step 3142999 load imb.: force 18.6% Step Time Lambda 3143000 62860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90055e+03 1.23287e+04 4.07006e+01 5.69372e+01 -9.06740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47012e+04 -1.52890e+04 -1.25337e+05 3.13051e+04 -9.40323e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 7.81724e+01 1.89057e-04 DD step 3143499 load imb.: force 23.8% Step Time Lambda 3143500 62870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04558e+03 1.22778e+04 4.03249e+01 5.04536e+01 -9.11845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49031e+04 -1.53031e+04 -1.25977e+05 3.14388e+04 -9.45378e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 1.48170e+01 1.91019e-04 DD step 3143999 load imb.: force 19.7% Step Time Lambda 3144000 62880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89691e+03 1.23202e+04 2.58876e+01 8.68118e+01 -9.07499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46114e+04 -1.51973e+04 -1.25229e+05 3.12649e+04 -9.39640e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 -3.59371e+01 2.01847e-04 DD step 3144499 load imb.: force 17.9% Step Time Lambda 3144500 62890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82733e+03 1.22060e+04 3.48728e+01 5.62761e+01 -9.12958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40080e+04 -1.50523e+04 -1.25232e+05 3.11344e+04 -9.40972e+04 Temperature Pressure (bar) Constr. rmsd 2.97816e+02 -5.17336e+01 1.88994e-04 DD step 3144999 load imb.: force 19.8% Step Time Lambda 3145000 62900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98303e+03 1.20600e+04 3.72318e+01 5.92098e+01 -9.08542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46638e+04 -1.52265e+04 -1.25605e+05 3.17505e+04 -9.38546e+04 Temperature Pressure (bar) Constr. rmsd 3.03709e+02 -2.11410e+01 1.94538e-04 DD step 3145499 load imb.: force 21.9% Step Time Lambda 3145500 62910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07253e+03 1.22738e+04 3.48567e+01 5.38462e+01 -9.12513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53628e+04 -1.53232e+04 -1.26502e+05 3.14758e+04 -9.50265e+04 Temperature Pressure (bar) Constr. rmsd 3.01082e+02 -2.88951e-01 2.11378e-04 DD step 3145999 load imb.: force 26.5% Step Time Lambda 3146000 62920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93293e+03 1.22767e+04 3.07305e+01 3.78625e+01 -9.13038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46419e+04 -1.52959e+04 -1.25963e+05 3.10458e+04 -9.49176e+04 Temperature Pressure (bar) Constr. rmsd 2.96968e+02 -4.56339e+01 1.91604e-04 DD step 3146499 load imb.: force 19.6% Step Time Lambda 3146500 62930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04938e+03 1.20780e+04 2.90758e+01 7.00518e+01 -9.07700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51897e+04 -1.51899e+04 -1.25923e+05 3.11518e+04 -9.47713e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 6.73595e+01 1.96091e-04 DD step 3146999 load imb.: force 19.5% Step Time Lambda 3147000 62940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10550e+03 1.22988e+04 2.22035e+01 6.98310e+01 -9.10095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53251e+04 -1.51773e+04 -1.26016e+05 3.13740e+04 -9.46417e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 5.10437e+01 1.94200e-04 DD step 3147499 load imb.: force 20.4% Step Time Lambda 3147500 62950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95843e+03 1.21575e+04 1.31259e+01 6.38305e+01 -9.11147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42370e+04 -1.51001e+04 -1.25259e+05 3.16187e+04 -9.36402e+04 Temperature Pressure (bar) Constr. rmsd 3.02449e+02 -8.77079e+00 2.06537e-04 DD step 3147999 load imb.: force 18.7% Step Time Lambda 3148000 62960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03933e+03 1.22370e+04 2.10998e+01 6.36049e+01 -9.11134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54114e+04 -1.53520e+04 -1.26516e+05 3.11205e+04 -9.53954e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 -7.18174e+01 1.93942e-04 DD step 3148499 load imb.: force 25.0% Step Time Lambda 3148500 62970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09346e+03 1.21348e+04 1.83837e+01 6.59829e+01 -9.13075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40527e+04 -1.52083e+04 -1.25256e+05 3.13276e+04 -9.39282e+04 Temperature Pressure (bar) Constr. rmsd 2.99663e+02 1.75485e+01 1.85966e-04 DD step 3148999 load imb.: force 18.1% Step Time Lambda 3149000 62980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16555e+03 1.22971e+04 1.76917e+01 5.67036e+01 -9.08378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42298e+04 -1.52246e+04 -1.24755e+05 3.10420e+04 -9.37130e+04 Temperature Pressure (bar) Constr. rmsd 2.96932e+02 -7.87916e+01 1.93782e-04 DD step 3149499 load imb.: force 20.5% Step Time Lambda 3149500 62990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89957e+03 1.23631e+04 2.34408e+01 5.56286e+01 -9.07560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52067e+04 -1.52134e+04 -1.25834e+05 3.17070e+04 -9.41275e+04 Temperature Pressure (bar) Constr. rmsd 3.03293e+02 -4.50521e+01 2.09255e-04 DD step 3149999 load imb.: force 21.2% Step Time Lambda 3150000 63000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16985e+03 1.21936e+04 3.50612e+01 9.24039e+01 -9.08288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48068e+04 -1.51816e+04 -1.25326e+05 3.16870e+04 -9.36393e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 2.07606e+01 1.85350e-04 DD step 3150499 load imb.: force 18.4% Step Time Lambda 3150500 63010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08197e+03 1.22085e+04 2.77267e+01 5.07505e+01 -9.09063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44663e+04 -1.51238e+04 -1.25127e+05 3.12046e+04 -9.39228e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 1.51891e+01 1.92676e-04 DD step 3150999 load imb.: force 24.3% Step Time Lambda 3151000 63020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21549e+03 1.22805e+04 2.03994e+01 6.20314e+01 -9.13405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45973e+04 -1.52840e+04 -1.25643e+05 3.14906e+04 -9.41529e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 -4.41717e+01 1.97894e-04 DD step 3151499 load imb.: force 18.2% Step Time Lambda 3151500 63030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11896e+03 1.22594e+04 4.05607e+01 6.40505e+01 -9.10284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49897e+04 -1.53206e+04 -1.25856e+05 3.16077e+04 -9.42480e+04 Temperature Pressure (bar) Constr. rmsd 3.02343e+02 1.81572e+01 2.00131e-04 DD step 3151999 load imb.: force 21.4% Step Time Lambda 3152000 63040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09352e+03 1.22313e+04 2.95259e+01 7.39259e+01 -9.13339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47898e+04 -1.51717e+04 -1.25867e+05 3.09132e+04 -9.49539e+04 Temperature Pressure (bar) Constr. rmsd 2.95700e+02 -1.20624e+01 1.93418e-04 DD step 3152499 load imb.: force 20.0% Step Time Lambda 3152500 63050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91793e+03 1.21952e+04 1.73469e+01 6.16978e+01 -9.10439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47142e+04 -1.51330e+04 -1.25699e+05 3.10305e+04 -9.46684e+04 Temperature Pressure (bar) Constr. rmsd 2.96822e+02 4.58719e+00 1.94998e-04 DD step 3152999 load imb.: force 19.0% Step Time Lambda 3153000 63060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07849e+03 1.23175e+04 2.67319e+01 6.61117e+01 -9.12111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49723e+04 -1.53016e+04 -1.25996e+05 3.13419e+04 -9.46542e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 4.65561e+01 1.85812e-04 Writing checkpoint, step 3153215 at Thu Nov 27 17:17:35 2014 DD step 3153499 load imb.: force 17.1% Step Time Lambda 3153500 63070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07390e+03 1.23128e+04 2.29776e+01 7.73515e+01 -9.11751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55763e+04 -1.53805e+04 -1.26645e+05 3.11744e+04 -9.54705e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 -4.37811e+00 1.99714e-04 DD step 3153999 load imb.: force 22.0% Step Time Lambda 3154000 63080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99031e+03 1.22137e+04 2.85337e+01 7.37670e+01 -9.10232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52566e+04 -1.52371e+04 -1.26211e+05 3.13921e+04 -9.48186e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 5.69966e+01 2.00042e-04 DD step 3154499 load imb.: force 19.6% Step Time Lambda 3154500 63090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08748e+03 1.21715e+04 2.48685e+01 6.05814e+01 -9.16547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44932e+04 -1.53031e+04 -1.26107e+05 3.13227e+04 -9.47839e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 -1.07640e+02 1.85341e-04 DD step 3154999 load imb.: force 19.3% Step Time Lambda 3155000 63100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12007e+03 1.20531e+04 1.72287e+01 5.82701e+01 -9.10721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45270e+04 -1.52029e+04 -1.25553e+05 3.11550e+04 -9.43983e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 -7.12199e+01 1.86597e-04 DD step 3155499 load imb.: force 18.0% Step Time Lambda 3155500 63110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11399e+03 1.22607e+04 3.45322e+01 5.79517e+01 -9.15236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49004e+04 -1.53472e+04 -1.26304e+05 3.13775e+04 -9.49266e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 -7.70014e+01 1.99991e-04 DD step 3155999 load imb.: force 17.4% Step Time Lambda 3156000 63120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96563e+03 1.22077e+04 2.60108e+01 4.71122e+01 -9.09700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45481e+04 -1.52190e+04 -1.25491e+05 3.13015e+04 -9.41892e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 -5.17481e+01 1.94956e-04 DD step 3156499 load imb.: force 19.9% Step Time Lambda 3156500 63130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19094e+03 1.21477e+04 4.79915e+01 4.41294e+01 -9.10022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47366e+04 -1.51970e+04 -1.25505e+05 3.15352e+04 -9.39699e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 5.79257e+01 1.96537e-04 DD step 3156999 load imb.: force 21.2% Step Time Lambda 3157000 63140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08913e+03 1.24228e+04 2.62810e+01 8.10625e+01 -9.14367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47511e+04 -1.53367e+04 -1.25905e+05 3.12041e+04 -9.47011e+04 Temperature Pressure (bar) Constr. rmsd 2.98483e+02 2.00382e+01 2.02649e-04 DD step 3157499 load imb.: force 19.9% Step Time Lambda 3157500 63150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96834e+03 1.24402e+04 2.52453e+01 5.42957e+01 -9.07108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54177e+04 -1.53494e+04 -1.25990e+05 3.11886e+04 -9.48012e+04 Temperature Pressure (bar) Constr. rmsd 2.98334e+02 -3.97531e+01 1.88942e-04 DD step 3157999 load imb.: force 23.2% Step Time Lambda 3158000 63160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23490e+03 1.22206e+04 3.39583e+01 1.12910e+02 -9.15284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51323e+04 -1.52782e+04 -1.26337e+05 3.15268e+04 -9.48098e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 1.28551e+01 1.91112e-04 DD step 3158499 load imb.: force 20.6% Step Time Lambda 3158500 63170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06792e+03 1.24391e+04 2.57905e+01 5.22729e+01 -9.14346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47970e+04 -1.53575e+04 -1.26004e+05 3.15474e+04 -9.44567e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 -2.73326e+01 2.03038e-04 DD step 3158999 load imb.: force 18.5% Step Time Lambda 3159000 63180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96045e+03 1.22890e+04 1.82268e+01 4.95495e+01 -9.09771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48889e+04 -1.52886e+04 -1.25837e+05 3.16602e+04 -9.41772e+04 Temperature Pressure (bar) Constr. rmsd 3.02846e+02 1.93918e+01 1.97648e-04 DD step 3159499 load imb.: force 19.7% Step Time Lambda 3159500 63190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01211e+03 1.22699e+04 1.86216e+01 6.99556e+01 -9.09496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53327e+04 -1.53258e+04 -1.26238e+05 3.13583e+04 -9.48793e+04 Temperature Pressure (bar) Constr. rmsd 2.99957e+02 7.56323e+01 2.00415e-04 DD step 3159999 load imb.: force 20.3% Step Time Lambda 3160000 63200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07193e+03 1.22595e+04 3.03924e+01 6.16755e+01 -9.11123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40035e+04 -1.51922e+04 -1.24885e+05 3.10028e+04 -9.38818e+04 Temperature Pressure (bar) Constr. rmsd 2.96556e+02 -8.34276e+01 1.99209e-04 DD step 3160499 load imb.: force 22.0% Step Time Lambda 3160500 63210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02964e+03 1.21609e+04 2.36965e+01 6.32369e+01 -9.03953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47711e+04 -1.53258e+04 -1.25215e+05 3.13895e+04 -9.38251e+04 Temperature Pressure (bar) Constr. rmsd 3.00256e+02 -1.79664e+01 2.00548e-04 DD step 3160999 load imb.: force 21.5% Step Time Lambda 3161000 63220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97768e+03 1.23767e+04 2.20973e+01 7.16838e+01 -9.10762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46965e+04 -1.52426e+04 -1.25567e+05 3.12326e+04 -9.43345e+04 Temperature Pressure (bar) Constr. rmsd 2.98755e+02 3.12848e+01 2.01942e-04 DD step 3161499 load imb.: force 19.4% Step Time Lambda 3161500 63230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03663e+03 1.24191e+04 2.00171e+01 8.74546e+01 -9.14172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54060e+04 -1.54050e+04 -1.26665e+05 3.15829e+04 -9.50821e+04 Temperature Pressure (bar) Constr. rmsd 3.02105e+02 -2.72506e+01 1.88054e-04 DD step 3161999 load imb.: force 20.5% Step Time Lambda 3162000 63240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91656e+03 1.22974e+04 3.11229e+01 7.10783e+01 -9.06561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51396e+04 -1.52764e+04 -1.25756e+05 3.14771e+04 -9.42788e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 -8.14221e+00 1.99821e-04 DD step 3162499 load imb.: force 24.0% Step Time Lambda 3162500 63250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08334e+03 1.22292e+04 1.95553e+01 9.33556e+01 -9.10735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43732e+04 -1.51792e+04 -1.25201e+05 3.11624e+04 -9.40381e+04 Temperature Pressure (bar) Constr. rmsd 2.98083e+02 -3.32971e+01 1.88963e-04 DD step 3162999 load imb.: force 21.0% Step Time Lambda 3163000 63260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18835e+03 1.22751e+04 2.35056e+01 6.15444e+01 -9.04971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53227e+04 -1.53714e+04 -1.25643e+05 3.12679e+04 -9.43748e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 4.32166e+01 2.10479e-04 DD step 3163499 load imb.: force 24.9% Step Time Lambda 3163500 63270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16891e+03 1.23783e+04 2.34373e+01 6.35484e+01 -9.12968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50294e+04 -1.52989e+04 -1.25991e+05 3.16657e+04 -9.43253e+04 Temperature Pressure (bar) Constr. rmsd 3.02898e+02 3.97490e+01 2.08876e-04 DD step 3163999 load imb.: force 21.1% Step Time Lambda 3164000 63280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04691e+03 1.24015e+04 2.57527e+01 7.90869e+01 -9.14578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49790e+04 -1.53158e+04 -1.26199e+05 3.15662e+04 -9.46331e+04 Temperature Pressure (bar) Constr. rmsd 3.01946e+02 5.96807e+01 1.91097e-04 DD step 3164499 load imb.: force 18.1% Step Time Lambda 3164500 63290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02077e+03 1.23308e+04 2.68571e+01 6.13339e+01 -9.12888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44681e+04 -1.53370e+04 -1.25654e+05 3.13257e+04 -9.43284e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 -3.79973e+01 1.93957e-04 DD step 3164999 load imb.: force 25.3% Step Time Lambda 3165000 63300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03152e+03 1.22438e+04 2.03843e+01 6.55006e+01 -9.10997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42700e+04 -1.52670e+04 -1.25276e+05 3.13418e+04 -9.39337e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 7.52848e+01 1.96879e-04 DD step 3165499 load imb.: force 20.1% Step Time Lambda 3165500 63310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11828e+03 1.22607e+04 3.63275e+01 7.09284e+01 -9.06137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52507e+04 -1.53576e+04 -1.25736e+05 3.09827e+04 -9.47531e+04 Temperature Pressure (bar) Constr. rmsd 2.96364e+02 3.02287e+01 1.91224e-04 DD step 3165999 load imb.: force 19.1% Step Time Lambda 3166000 63320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01338e+03 1.23477e+04 3.34554e+01 5.94624e+01 -9.16532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47581e+04 -1.52388e+04 -1.26196e+05 3.11071e+04 -9.50890e+04 Temperature Pressure (bar) Constr. rmsd 2.97554e+02 -1.29862e+01 1.99030e-04 DD step 3166499 load imb.: force 22.2% Step Time Lambda 3166500 63330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19715e+03 1.25742e+04 2.52573e+01 8.64176e+01 -9.17125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54680e+04 -1.54262e+04 -1.26724e+05 3.13922e+04 -9.53315e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 3.02017e+01 1.92789e-04 DD step 3166999 load imb.: force 19.1% Step Time Lambda 3167000 63340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33151e+03 1.21586e+04 2.96928e+01 6.41414e+01 -9.12551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48759e+04 -1.52701e+04 -1.25817e+05 3.15108e+04 -9.43064e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 3.67484e+01 1.92664e-04 DD step 3167499 load imb.: force 19.5% Step Time Lambda 3167500 63350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22713e+03 1.22764e+04 2.69685e+01 6.09845e+01 -9.10605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53100e+04 -1.53819e+04 -1.26161e+05 3.10151e+04 -9.51458e+04 Temperature Pressure (bar) Constr. rmsd 2.96674e+02 -2.38284e+01 1.87838e-04 DD step 3167999 load imb.: force 18.5% Step Time Lambda 3168000 63360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04878e+03 1.22439e+04 3.19659e+01 7.63408e+01 -9.14519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48683e+04 -1.53934e+04 -1.26313e+05 3.11091e+04 -9.52035e+04 Temperature Pressure (bar) Constr. rmsd 2.97574e+02 -4.16988e+01 1.89320e-04 DD step 3168499 load imb.: force 21.0% Step Time Lambda 3168500 63370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08264e+03 1.23807e+04 2.55784e+01 5.20855e+01 -9.12745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49956e+04 -1.53361e+04 -1.26065e+05 3.14019e+04 -9.46633e+04 Temperature Pressure (bar) Constr. rmsd 3.00375e+02 3.50514e+01 1.88874e-04 DD step 3168999 load imb.: force 21.5% Step Time Lambda 3169000 63380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13760e+03 1.22092e+04 2.24088e+01 5.97338e+01 -9.09669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44951e+04 -1.51690e+04 -1.25202e+05 3.15171e+04 -9.36850e+04 Temperature Pressure (bar) Constr. rmsd 3.01477e+02 -2.26406e+01 1.89550e-04 DD step 3169499 load imb.: force 19.9% Step Time Lambda 3169500 63390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16662e+03 1.22404e+04 3.45463e+01 6.84442e+01 -9.12571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49590e+04 -1.52945e+04 -1.26000e+05 3.16949e+04 -9.43056e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 8.32945e+01 1.96657e-04 DD step 3169999 load imb.: force 21.1% Step Time Lambda 3170000 63400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98219e+03 1.25397e+04 2.43015e+01 4.99343e+01 -9.09017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53779e+04 -1.53170e+04 -1.26000e+05 3.09774e+04 -9.50231e+04 Temperature Pressure (bar) Constr. rmsd 2.96314e+02 -5.09080e+01 1.95428e-04 DD step 3170499 load imb.: force 22.5% Step Time Lambda 3170500 63410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95204e+03 1.20804e+04 2.00202e+01 4.56350e+01 -9.09543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49304e+04 -1.52384e+04 -1.26025e+05 3.16110e+04 -9.44138e+04 Temperature Pressure (bar) Constr. rmsd 3.02375e+02 -8.08732e+01 1.80829e-04 DD step 3170999 load imb.: force 22.4% Step Time Lambda 3171000 63420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12261e+03 1.22179e+04 2.14307e+01 5.99053e+01 -9.21342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41797e+04 -1.52428e+04 -1.26135e+05 3.11181e+04 -9.50167e+04 Temperature Pressure (bar) Constr. rmsd 2.97660e+02 -1.08685e+02 1.91819e-04 DD step 3171499 load imb.: force 20.6% Step Time Lambda 3171500 63430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93110e+03 1.23030e+04 2.19915e+01 7.02940e+01 -9.11742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46343e+04 -1.52856e+04 -1.25768e+05 3.13564e+04 -9.44113e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 9.41794e-01 2.05501e-04 DD step 3171999 load imb.: force 19.2% Step Time Lambda 3172000 63440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13939e+03 1.25850e+04 3.59707e+01 5.30703e+01 -9.14454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50267e+04 -1.54785e+04 -1.26137e+05 3.14339e+04 -9.47034e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 1.62998e+01 1.97463e-04 DD step 3172499 load imb.: force 24.9% Step Time Lambda 3172500 63450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38383e+03 1.24473e+04 3.42383e+01 8.09060e+01 -9.17211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48229e+04 -1.54562e+04 -1.26054e+05 3.15182e+04 -9.45357e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 -1.08002e+02 2.03989e-04 DD step 3172999 load imb.: force 20.7% Step Time Lambda 3173000 63460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11001e+03 1.24053e+04 3.03718e+01 7.07935e+01 -9.04511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46105e+04 -1.54461e+04 -1.24891e+05 3.12571e+04 -9.36342e+04 Temperature Pressure (bar) Constr. rmsd 2.98989e+02 -7.68882e+01 2.04209e-04 DD step 3173499 load imb.: force 19.7% Step Time Lambda 3173500 63470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18265e+03 1.23400e+04 3.26636e+01 7.02438e+01 -9.11578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54205e+04 -1.53610e+04 -1.26314e+05 3.14368e+04 -9.48769e+04 Temperature Pressure (bar) Constr. rmsd 3.00709e+02 7.52806e+01 2.05068e-04 DD step 3173999 load imb.: force 16.5% Step Time Lambda 3174000 63480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04034e+03 1.21077e+04 2.33002e+01 4.97323e+01 -9.18007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43152e+04 -1.51991e+04 -1.26094e+05 3.12649e+04 -9.48290e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 7.33857e+01 2.00642e-04 DD step 3174499 load imb.: force 21.0% Step Time Lambda 3174500 63490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94121e+03 1.22768e+04 3.55991e+01 6.61959e+01 -9.08211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50918e+04 -1.53563e+04 -1.25949e+05 3.05743e+04 -9.53751e+04 Temperature Pressure (bar) Constr. rmsd 2.92458e+02 1.78330e+01 1.90035e-04 DD step 3174999 load imb.: force 20.8% Step Time Lambda 3175000 63500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02738e+03 1.25647e+04 2.48814e+01 5.62133e+01 -9.15427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53152e+04 -1.54685e+04 -1.26653e+05 3.15343e+04 -9.51189e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 -2.76839e+01 2.03711e-04 DD step 3175499 load imb.: force 20.2% Step Time Lambda 3175500 63510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04603e+03 1.25015e+04 3.64882e+01 4.69846e+01 -9.10207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50478e+04 -1.53416e+04 -1.25779e+05 3.15050e+04 -9.42742e+04 Temperature Pressure (bar) Constr. rmsd 3.01361e+02 4.28699e+01 1.92924e-04 DD step 3175999 load imb.: force 19.7% Step Time Lambda 3176000 63520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96926e+03 1.20615e+04 2.02351e+01 4.28811e+01 -9.10155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39812e+04 -1.51297e+04 -1.25033e+05 3.14454e+04 -9.35871e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 5.67755e+01 1.93854e-04 DD step 3176499 load imb.: force 17.2% Step Time Lambda 3176500 63530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27497e+03 1.21052e+04 3.54623e+01 7.17633e+01 -9.12753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43365e+04 -1.51745e+04 -1.25299e+05 3.15052e+04 -9.37937e+04 Temperature Pressure (bar) Constr. rmsd 3.01363e+02 2.87447e+01 1.98617e-04 DD step 3176999 load imb.: force 22.2% Step Time Lambda 3177000 63540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89517e+03 1.22268e+04 1.97828e+01 5.92642e+01 -9.12036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46494e+04 -1.52896e+04 -1.25942e+05 3.13188e+04 -9.46228e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 3.87889e+01 2.02118e-04 DD step 3177499 load imb.: force 19.4% Step Time Lambda 3177500 63550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04466e+03 1.23433e+04 2.45439e+01 4.53694e+01 -9.06363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51462e+04 -1.52990e+04 -1.25624e+05 3.13647e+04 -9.42589e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 7.31972e+01 1.93718e-04 DD step 3177999 load imb.: force 18.9% Step Time Lambda 3178000 63560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94469e+03 1.25698e+04 2.83030e+01 7.53202e+01 -9.10735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53941e+04 -1.54307e+04 -1.26280e+05 3.13546e+04 -9.49256e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 1.55942e+01 1.95594e-04 DD step 3178499 load imb.: force 20.3% Step Time Lambda 3178500 63570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02005e+03 1.22988e+04 3.23221e+01 6.82559e+01 -9.09375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47772e+04 -1.51821e+04 -1.25477e+05 3.13140e+04 -9.41634e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 -2.48159e+01 1.90713e-04 DD step 3178999 load imb.: force 22.1% Step Time Lambda 3179000 63580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21834e+03 1.23291e+04 3.53437e+01 6.19966e+01 -9.09365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45144e+04 -1.52441e+04 -1.25050e+05 3.17505e+04 -9.32996e+04 Temperature Pressure (bar) Constr. rmsd 3.03709e+02 -1.23051e+01 1.99089e-04 DD step 3179499 load imb.: force 21.8% Step Time Lambda 3179500 63590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22475e+03 1.20764e+04 3.53685e+01 8.26064e+01 -9.13092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43901e+04 -1.54120e+04 -1.25692e+05 3.15996e+04 -9.40925e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 -5.14337e+01 2.02754e-04 DD step 3179999 load imb.: force 20.4% Step Time Lambda 3180000 63600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89961e+03 1.22178e+04 3.33710e+01 4.98642e+01 -9.11763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43633e+04 -1.50786e+04 -1.25418e+05 3.13007e+04 -9.41169e+04 Temperature Pressure (bar) Constr. rmsd 2.99406e+02 4.88798e+01 1.94463e-04 DD step 3180499 load imb.: force 22.2% Step Time Lambda 3180500 63610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98240e+03 1.24281e+04 3.63014e+01 4.88846e+01 -9.04949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49840e+04 -1.53078e+04 -1.25291e+05 3.19312e+04 -9.33598e+04 Temperature Pressure (bar) Constr. rmsd 3.05437e+02 3.57265e+01 2.08616e-04 DD step 3180999 load imb.: force 18.6% Step Time Lambda 3181000 63620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94589e+03 1.22871e+04 2.40624e+01 4.81605e+01 -9.05940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46771e+04 -1.51627e+04 -1.25129e+05 3.09975e+04 -9.41311e+04 Temperature Pressure (bar) Constr. rmsd 2.96506e+02 -2.81342e+01 1.86079e-04 DD step 3181499 load imb.: force 20.3% Step Time Lambda 3181500 63630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06020e+03 1.21091e+04 2.19825e+01 5.50034e+01 -9.10852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48933e+04 -1.51527e+04 -1.25885e+05 3.14138e+04 -9.44710e+04 Temperature Pressure (bar) Constr. rmsd 3.00488e+02 7.26068e+00 1.92748e-04 DD step 3181999 load imb.: force 19.1% Step Time Lambda 3182000 63640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89441e+03 1.21620e+04 2.66536e+01 5.64004e+01 -9.13698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41965e+04 -1.51018e+04 -1.25529e+05 3.18622e+04 -9.36663e+04 Temperature Pressure (bar) Constr. rmsd 3.04778e+02 -4.97950e+01 1.84255e-04 DD step 3182499 load imb.: force 21.0% Step Time Lambda 3182500 63650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02218e+03 1.23645e+04 3.65768e+01 5.07071e+01 -9.12256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46771e+04 -1.53327e+04 -1.25761e+05 3.15883e+04 -9.41730e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 1.12705e+01 1.98431e-04 DD step 3182999 load imb.: force 18.9% Step Time Lambda 3183000 63660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00435e+03 1.22480e+04 3.13775e+01 6.23275e+01 -9.09432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46218e+04 -1.52014e+04 -1.25420e+05 3.14606e+04 -9.39597e+04 Temperature Pressure (bar) Constr. rmsd 3.00936e+02 -7.96219e+01 1.92828e-04 DD step 3183499 load imb.: force 21.1% Step Time Lambda 3183500 63670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98607e+03 1.24786e+04 3.72648e+01 5.97590e+01 -9.09055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51770e+04 -1.53321e+04 -1.25853e+05 3.14862e+04 -9.43668e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 -8.10479e+00 2.02240e-04 DD step 3183999 load imb.: force 18.3% Step Time Lambda 3184000 63680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18019e+03 1.19010e+04 3.85140e+01 5.73742e+01 -9.13973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43733e+04 -1.51303e+04 -1.25724e+05 3.17672e+04 -9.39565e+04 Temperature Pressure (bar) Constr. rmsd 3.03869e+02 -1.58889e+02 1.99655e-04 DD step 3184499 load imb.: force 23.4% Step Time Lambda 3184500 63690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27109e+03 1.23315e+04 3.22710e+01 6.37521e+01 -9.12377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44883e+04 -1.53679e+04 -1.25395e+05 3.14106e+04 -9.39847e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 3.42930e+01 2.10411e-04 DD step 3184999 load imb.: force 23.7% Step Time Lambda 3185000 63700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17422e+03 1.22855e+04 4.71206e+01 5.80468e+01 -9.14749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46090e+04 -1.52594e+04 -1.25778e+05 3.12855e+04 -9.44929e+04 Temperature Pressure (bar) Constr. rmsd 2.99261e+02 5.65955e+01 1.85036e-04 DD step 3185499 load imb.: force 22.5% Step Time Lambda 3185500 63710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10270e+03 1.21315e+04 2.09468e+01 5.93613e+01 -9.09427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47421e+04 -1.51697e+04 -1.25540e+05 3.16562e+04 -9.38838e+04 Temperature Pressure (bar) Constr. rmsd 3.02807e+02 5.03748e+00 2.04101e-04 DD step 3185999 load imb.: force 21.7% Step Time Lambda 3186000 63720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86911e+03 1.22680e+04 3.12793e+01 5.48204e+01 -9.09853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53070e+04 -1.52318e+04 -1.26301e+05 3.13158e+04 -9.49851e+04 Temperature Pressure (bar) Constr. rmsd 2.99551e+02 -2.51104e+01 1.97390e-04 DD step 3186499 load imb.: force 20.7% Step Time Lambda 3186500 63730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13919e+03 1.21951e+04 3.14029e+01 8.37462e+01 -9.09258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49433e+04 -1.53749e+04 -1.25794e+05 3.13383e+04 -9.44561e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 -1.18837e+01 1.99652e-04 DD step 3186999 load imb.: force 22.1% Step Time Lambda 3187000 63740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14822e+03 1.20756e+04 3.03416e+01 8.19911e+01 -9.14185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45936e+04 -1.51674e+04 -1.25843e+05 3.15714e+04 -9.42720e+04 Temperature Pressure (bar) Constr. rmsd 3.01996e+02 -1.03995e+01 1.93656e-04 DD step 3187499 load imb.: force 19.9% Step Time Lambda 3187500 63750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01973e+03 1.22904e+04 2.63348e+01 8.98005e+01 -9.10547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51194e+04 -1.53078e+04 -1.26056e+05 3.16400e+04 -9.44157e+04 Temperature Pressure (bar) Constr. rmsd 3.02652e+02 3.01970e+01 1.95576e-04 DD step 3187999 load imb.: force 18.5% Step Time Lambda 3188000 63760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20939e+03 1.21645e+04 2.67415e+01 8.34186e+01 -9.15190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42694e+04 -1.52505e+04 -1.25555e+05 3.14064e+04 -9.41484e+04 Temperature Pressure (bar) Constr. rmsd 3.00418e+02 1.09161e+01 1.92328e-04 DD step 3188499 load imb.: force 20.6% Step Time Lambda 3188500 63770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19071e+03 1.21828e+04 2.63566e+01 6.77787e+01 -9.12977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46392e+04 -1.53541e+04 -1.25823e+05 3.16806e+04 -9.41427e+04 Temperature Pressure (bar) Constr. rmsd 3.03041e+02 -4.70006e+01 1.99224e-04 DD step 3188999 load imb.: force 22.2% Step Time Lambda 3189000 63780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22378e+03 1.23216e+04 3.17395e+01 6.37432e+01 -9.11359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51512e+04 -1.52622e+04 -1.25908e+05 3.12256e+04 -9.46828e+04 Temperature Pressure (bar) Constr. rmsd 2.98688e+02 -5.29295e+01 1.99405e-04 DD step 3189499 load imb.: force 19.6% Step Time Lambda 3189500 63790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02224e+03 1.21656e+04 4.64455e+01 4.67565e+01 -9.09550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47397e+04 -1.52956e+04 -1.25709e+05 3.14922e+04 -9.42170e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 -5.46631e+01 1.98299e-04 DD step 3189999 load imb.: force 20.8% Step Time Lambda 3190000 63800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96593e+03 1.21794e+04 3.11188e+01 7.04224e+01 -9.16446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42348e+04 -1.49931e+04 -1.25626e+05 3.14397e+04 -9.41860e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 -8.33417e+01 1.95547e-04 DD step 3190499 load imb.: force 21.0% Step Time Lambda 3190500 63810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82205e+03 1.23232e+04 1.31341e+01 5.98150e+01 -9.11898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48822e+04 -1.52305e+04 -1.26084e+05 3.16507e+04 -9.44335e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 1.27360e+01 1.86582e-04 DD step 3190999 load imb.: force 23.2% Step Time Lambda 3191000 63820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05285e+03 1.22020e+04 2.96720e+01 5.32744e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51454e+04 -1.53035e+04 -1.26169e+05 3.14452e+04 -9.47234e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 3.93343e+01 1.84413e-04 DD step 3191499 load imb.: force 22.3% Step Time Lambda 3191500 63830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95536e+03 1.23924e+04 3.30493e+01 8.14578e+01 -9.12488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53917e+04 -1.53050e+04 -1.26483e+05 3.10593e+04 -9.54240e+04 Temperature Pressure (bar) Constr. rmsd 2.97097e+02 1.56864e+01 1.93387e-04 DD step 3191999 load imb.: force 20.7% Step Time Lambda 3192000 63840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08330e+03 1.22315e+04 2.90300e+01 6.76969e+01 -9.11518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48488e+04 -1.52486e+04 -1.25838e+05 3.19002e+04 -9.39373e+04 Temperature Pressure (bar) Constr. rmsd 3.05141e+02 -2.04738e+01 1.96966e-04 DD step 3192499 load imb.: force 24.4% Step Time Lambda 3192500 63850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10678e+03 1.22472e+04 2.21129e+01 7.35604e+01 -9.13613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44716e+04 -1.51430e+04 -1.25526e+05 3.17625e+04 -9.37637e+04 Temperature Pressure (bar) Constr. rmsd 3.03824e+02 -6.13633e+01 1.92181e-04 DD step 3192999 load imb.: force 22.2% Step Time Lambda 3193000 63860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17854e+03 1.22209e+04 3.48737e+01 6.01227e+01 -9.14500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45733e+04 -1.51589e+04 -1.25688e+05 3.15781e+04 -9.41097e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 -6.36805e+01 2.10429e-04 DD step 3193499 load imb.: force 21.5% Step Time Lambda 3193500 63870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10084e+03 1.22880e+04 2.26952e+01 5.94902e+01 -9.14950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47515e+04 -1.52606e+04 -1.26036e+05 3.16022e+04 -9.44338e+04 Temperature Pressure (bar) Constr. rmsd 3.02290e+02 -3.62239e+01 1.90757e-04 DD step 3193999 load imb.: force 18.4% Step Time Lambda 3194000 63880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09268e+03 1.22561e+04 3.24923e+01 9.99386e+01 -9.14988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51372e+04 -1.52516e+04 -1.26406e+05 3.10782e+04 -9.53282e+04 Temperature Pressure (bar) Constr. rmsd 2.97278e+02 -1.60674e+01 1.90105e-04 DD step 3194499 load imb.: force 17.6% Step Time Lambda 3194500 63890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17146e+03 1.19640e+04 3.23996e+01 6.18865e+01 -9.10715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39815e+04 -1.51262e+04 -1.24949e+05 3.17677e+04 -9.31817e+04 Temperature Pressure (bar) Constr. rmsd 3.03874e+02 1.76188e+01 1.93082e-04 DD step 3194999 load imb.: force 20.3% Step Time Lambda 3195000 63900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11942e+03 1.19524e+04 2.64373e+01 6.78064e+01 -9.14403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48137e+04 -1.51717e+04 -1.26260e+05 3.17710e+04 -9.44886e+04 Temperature Pressure (bar) Constr. rmsd 3.03905e+02 -2.39878e+01 2.04102e-04 DD step 3195499 load imb.: force 18.9% Step Time Lambda 3195500 63910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00024e+03 1.22049e+04 3.16374e+01 6.23629e+01 -9.12099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54839e+04 -1.52044e+04 -1.26599e+05 3.14552e+04 -9.51438e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 3.80189e+01 1.90730e-04 DD step 3195999 load imb.: force 17.8% Step Time Lambda 3196000 63920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03407e+03 1.23248e+04 2.83581e+01 7.36299e+01 -9.15042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49644e+04 -1.53533e+04 -1.26361e+05 3.14584e+04 -9.49026e+04 Temperature Pressure (bar) Constr. rmsd 3.00915e+02 -2.31002e+01 1.98207e-04 DD step 3196499 load imb.: force 17.9% Step Time Lambda 3196500 63930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14202e+03 1.20832e+04 2.90061e+01 5.35086e+01 -9.10279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46216e+04 -1.52385e+04 -1.25580e+05 3.13218e+04 -9.42583e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 1.43388e+01 1.93863e-04 DD step 3196999 load imb.: force 18.2% Step Time Lambda 3197000 63940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24183e+03 1.19406e+04 4.06777e+01 6.43722e+01 -9.15068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45695e+04 -1.51705e+04 -1.25959e+05 3.14434e+04 -9.45159e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 -3.71847e+00 2.00072e-04 DD step 3197499 load imb.: force 18.4% Step Time Lambda 3197500 63950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05049e+03 1.20574e+04 2.63061e+01 6.15965e+01 -9.12207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41260e+04 -1.51931e+04 -1.25344e+05 3.13170e+04 -9.40270e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 3.38391e+01 1.91249e-04 DD step 3197999 load imb.: force 21.9% Step Time Lambda 3198000 63960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00247e+03 1.22251e+04 3.76873e+01 6.95271e+01 -9.15632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45385e+04 -1.53443e+04 -1.26111e+05 3.13803e+04 -9.47309e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 -5.91640e+01 2.02619e-04 DD step 3198499 load imb.: force 18.1% Step Time Lambda 3198500 63970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85226e+03 1.21190e+04 3.71426e+01 5.83695e+01 -9.08054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47351e+04 -1.51875e+04 -1.25661e+05 3.13325e+04 -9.43288e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 -6.69545e+01 1.96043e-04 DD step 3198999 load imb.: force 22.9% Step Time Lambda 3199000 63980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03527e+03 1.22053e+04 4.84993e+01 5.14773e+01 -9.13985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48143e+04 -1.53474e+04 -1.26220e+05 3.13857e+04 -9.48341e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 -2.12173e+00 1.90491e-04 DD step 3199499 load imb.: force 21.0% Step Time Lambda 3199500 63990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15863e+03 1.22171e+04 5.28535e+01 8.15870e+01 -9.19646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50287e+04 -1.53402e+04 -1.26823e+05 3.13159e+04 -9.55075e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 -5.90206e+01 1.94597e-04 DD step 3199999 load imb.: force 19.7% Step Time Lambda 3200000 64000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02518e+03 1.24490e+04 4.16087e+01 5.21508e+01 -9.11502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51012e+04 -1.52487e+04 -1.25932e+05 3.17558e+04 -9.41763e+04 Temperature Pressure (bar) Constr. rmsd 3.03760e+02 -8.67110e+01 2.07889e-04 DD step 3200499 load imb.: force 19.4% Step Time Lambda 3200500 64010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13294e+03 1.23511e+04 1.44287e+01 3.91438e+01 -9.11505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50224e+04 -1.52033e+04 -1.25839e+05 3.16188e+04 -9.42199e+04 Temperature Pressure (bar) Constr. rmsd 3.02449e+02 8.73735e+00 1.90752e-04 DD step 3200999 load imb.: force 18.8% Step Time Lambda 3201000 64020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17472e+03 1.23640e+04 1.96103e+01 5.65190e+01 -9.15664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53506e+04 -1.53658e+04 -1.26668e+05 3.14880e+04 -9.51799e+04 Temperature Pressure (bar) Constr. rmsd 3.01198e+02 2.47908e+01 1.97992e-04 DD step 3201499 load imb.: force 19.7% Step Time Lambda 3201500 64030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10530e+03 1.25333e+04 2.25060e+01 7.40797e+01 -9.05634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55288e+04 -1.53674e+04 -1.25724e+05 3.13525e+04 -9.43719e+04 Temperature Pressure (bar) Constr. rmsd 2.99902e+02 -6.81151e+01 1.91652e-04 DD step 3201999 load imb.: force 23.9% Step Time Lambda 3202000 64040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21143e+03 1.21045e+04 3.08117e+01 8.45184e+01 -9.15681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43922e+04 -1.52257e+04 -1.25755e+05 3.11600e+04 -9.45947e+04 Temperature Pressure (bar) Constr. rmsd 2.98061e+02 -1.48454e+01 1.93237e-04 DD step 3202499 load imb.: force 19.2% Step Time Lambda 3202500 64050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11617e+03 1.22252e+04 3.69699e+01 5.64378e+01 -9.08238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52349e+04 -1.52344e+04 -1.25858e+05 3.10945e+04 -9.47638e+04 Temperature Pressure (bar) Constr. rmsd 2.97434e+02 1.21220e+02 1.85956e-04 DD step 3202999 load imb.: force 18.3% Step Time Lambda 3203000 64060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13690e+03 1.21322e+04 2.65968e+01 5.31280e+01 -9.14571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52054e+04 -1.52038e+04 -1.26517e+05 3.17824e+04 -9.47351e+04 Temperature Pressure (bar) Constr. rmsd 3.04014e+02 -2.76596e+01 2.06635e-04 DD step 3203499 load imb.: force 18.8% Step Time Lambda 3203500 64070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06965e+03 1.22150e+04 3.86854e+01 5.85034e+01 -9.10420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54379e+04 -1.53899e+04 -1.26488e+05 3.17055e+04 -9.47825e+04 Temperature Pressure (bar) Constr. rmsd 3.03279e+02 3.17728e+01 2.02539e-04 DD step 3203999 load imb.: force 21.2% Step Time Lambda 3204000 64080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15179e+03 1.23003e+04 2.53957e+01 7.66020e+01 -9.18217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43291e+04 -1.52526e+04 -1.25849e+05 3.15489e+04 -9.43004e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 -2.67956e+01 2.11851e-04 DD step 3204499 load imb.: force 22.8% Step Time Lambda 3204500 64090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04017e+03 1.21786e+04 3.23088e+01 6.14780e+01 -9.13508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48408e+04 -1.52850e+04 -1.26164e+05 3.11637e+04 -9.50003e+04 Temperature Pressure (bar) Constr. rmsd 2.98096e+02 -7.76435e+00 1.90788e-04 DD step 3204999 load imb.: force 19.9% Step Time Lambda 3205000 64100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92726e+03 1.23590e+04 4.41036e+01 6.91486e+01 -9.14268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52163e+04 -1.54343e+04 -1.26678e+05 3.06315e+04 -9.60464e+04 Temperature Pressure (bar) Constr. rmsd 2.93006e+02 -3.87806e+01 1.88806e-04 DD step 3205499 load imb.: force 19.3% Step Time Lambda 3205500 64110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07933e+03 1.22145e+04 1.78941e+01 4.88604e+01 -9.16548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50446e+04 -1.53238e+04 -1.26663e+05 3.10648e+04 -9.55978e+04 Temperature Pressure (bar) Constr. rmsd 2.97150e+02 -2.65700e+01 1.94259e-04 DD step 3205999 load imb.: force 23.0% Step Time Lambda 3206000 64120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09969e+03 1.21364e+04 2.19639e+01 7.38582e+01 -9.12229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47226e+04 -1.51708e+04 -1.25784e+05 3.11463e+04 -9.46381e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 -8.10890e+01 1.91182e-04 DD step 3206499 load imb.: force 17.2% Step Time Lambda 3206500 64130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06851e+03 1.22923e+04 2.51613e+01 5.10901e+01 -9.15516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49389e+04 -1.52676e+04 -1.26321e+05 3.15836e+04 -9.47375e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 3.51890e+01 2.03182e-04 DD step 3206999 load imb.: force 17.7% Step Time Lambda 3207000 64140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18748e+03 1.23087e+04 3.38099e+01 5.31244e+01 -9.11732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55553e+04 -1.53955e+04 -1.26541e+05 3.14000e+04 -9.51409e+04 Temperature Pressure (bar) Constr. rmsd 3.00356e+02 3.61991e+01 1.85914e-04 DD step 3207499 load imb.: force 18.5% Step Time Lambda 3207500 64150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13173e+03 1.22279e+04 4.41543e+01 6.81760e+01 -9.17500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49276e+04 -1.53098e+04 -1.26515e+05 3.14224e+04 -9.50931e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -2.47276e+01 1.95534e-04 DD step 3207999 load imb.: force 17.5% Step Time Lambda 3208000 64160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84074e+03 1.21187e+04 3.53840e+01 7.70519e+01 -9.13400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41666e+04 -1.50161e+04 -1.25451e+05 3.06196e+04 -9.48312e+04 Temperature Pressure (bar) Constr. rmsd 2.92891e+02 5.56793e+00 1.92530e-04 DD step 3208499 load imb.: force 19.0% Step Time Lambda 3208500 64170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10231e+03 1.24003e+04 2.83387e+01 5.12032e+01 -9.06344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48316e+04 -1.53703e+04 -1.25254e+05 3.15550e+04 -9.36991e+04 Temperature Pressure (bar) Constr. rmsd 3.01839e+02 9.70575e+01 1.90919e-04 DD step 3208999 load imb.: force 21.2% Step Time Lambda 3209000 64180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00907e+03 1.22110e+04 1.99496e+01 6.09514e+01 -9.08170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51310e+04 -1.53398e+04 -1.25987e+05 3.11074e+04 -9.48794e+04 Temperature Pressure (bar) Constr. rmsd 2.97558e+02 6.31256e+01 1.93614e-04 DD step 3209499 load imb.: force 18.9% Step Time Lambda 3209500 64190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10350e+03 1.23078e+04 3.35154e+01 6.26309e+01 -9.09259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48106e+04 -1.52926e+04 -1.25522e+05 3.14122e+04 -9.41095e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 -2.09299e+01 2.00000e-04 DD step 3209999 load imb.: force 23.8% Step Time Lambda 3210000 64200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16230e+03 1.22813e+04 2.94330e+01 5.80077e+01 -9.06173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48322e+04 -1.52673e+04 -1.25186e+05 3.18892e+04 -9.32966e+04 Temperature Pressure (bar) Constr. rmsd 3.05036e+02 7.28914e+00 2.06647e-04 DD step 3210499 load imb.: force 21.0% Step Time Lambda 3210500 64210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10495e+03 1.23117e+04 3.70478e+01 5.66409e+01 -9.11255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49600e+04 -1.53464e+04 -1.25922e+05 3.13869e+04 -9.45347e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 6.72800e+00 1.93226e-04 DD step 3210999 load imb.: force 20.2% Step Time Lambda 3211000 64220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14721e+03 1.21498e+04 3.27117e+01 6.66825e+01 -9.14182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47497e+04 -1.53552e+04 -1.26127e+05 3.13337e+04 -9.47930e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 1.57781e+01 1.93552e-04 DD step 3211499 load imb.: force 17.6% Step Time Lambda 3211500 64230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02050e+03 1.21604e+04 2.29623e+01 3.99798e+01 -9.13633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46416e+04 -1.52276e+04 -1.25989e+05 3.12118e+04 -9.47768e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 7.65030e+01 1.93699e-04 DD step 3211999 load imb.: force 18.5% Step Time Lambda 3212000 64240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01466e+03 1.22981e+04 2.30915e+01 5.15816e+01 -9.11455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46383e+04 -1.52497e+04 -1.25646e+05 3.12724e+04 -9.43737e+04 Temperature Pressure (bar) Constr. rmsd 2.99136e+02 -6.74054e+01 1.90876e-04 DD step 3212499 load imb.: force 22.3% Step Time Lambda 3212500 64250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98009e+03 1.23738e+04 2.89825e+01 4.74813e+01 -9.08111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42941e+04 -1.52787e+04 -1.24954e+05 3.10144e+04 -9.39392e+04 Temperature Pressure (bar) Constr. rmsd 2.96668e+02 -1.72396e+02 1.97599e-04 DD step 3212999 load imb.: force 19.2% Step Time Lambda 3213000 64260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11033e+03 1.22081e+04 3.37065e+01 6.12242e+01 -9.13538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47739e+04 -1.52986e+04 -1.26013e+05 3.11108e+04 -9.49022e+04 Temperature Pressure (bar) Constr. rmsd 2.97589e+02 4.84923e+01 1.89745e-04 DD step 3213499 load imb.: force 19.2% Step Time Lambda 3213500 64270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00870e+03 1.21408e+04 3.45946e+01 6.22228e+01 -9.11759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45423e+04 -1.51345e+04 -1.25606e+05 3.16318e+04 -9.39746e+04 Temperature Pressure (bar) Constr. rmsd 3.02574e+02 1.98945e+00 1.90569e-04 DD step 3213999 load imb.: force 22.0% Step Time Lambda 3214000 64280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94680e+03 1.22166e+04 3.62264e+01 7.13783e+01 -9.12201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44842e+04 -1.51667e+04 -1.25600e+05 3.11300e+04 -9.44699e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 1.05023e+02 1.95954e-04 DD step 3214499 load imb.: force 17.9% Step Time Lambda 3214500 64290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01781e+03 1.23788e+04 1.32949e+01 4.51945e+01 -9.10072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50729e+04 -1.51899e+04 -1.25815e+05 3.14405e+04 -9.43744e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -1.44931e+01 1.98768e-04 DD step 3214999 load imb.: force 20.2% Step Time Lambda 3215000 64300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02768e+03 1.24199e+04 2.84359e+01 5.06042e+01 -9.12432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45491e+04 -1.53205e+04 -1.25586e+05 3.12171e+04 -9.43691e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 -3.83036e+01 1.98230e-04 DD step 3215499 load imb.: force 19.7% Step Time Lambda 3215500 64310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11488e+03 1.23338e+04 2.11778e+01 8.28962e+01 -9.07027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51318e+04 -1.52202e+04 -1.25502e+05 3.12955e+04 -9.42065e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 2.58467e+01 1.89023e-04 DD step 3215999 load imb.: force 17.5% Step Time Lambda 3216000 64320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09066e+03 1.25153e+04 2.81511e+01 7.71129e+01 -9.06557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52195e+04 -1.54676e+04 -1.25632e+05 3.15125e+04 -9.41191e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 -8.17970e+01 2.02421e-04 DD step 3216499 load imb.: force 21.1% Step Time Lambda 3216500 64330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09426e+03 1.22064e+04 4.40391e+01 6.66212e+01 -9.16163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47232e+04 -1.52162e+04 -1.26144e+05 3.12360e+04 -9.49083e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 2.42542e+01 1.94790e-04 DD step 3216999 load imb.: force 19.3% Step Time Lambda 3217000 64340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13692e+03 1.23456e+04 2.84127e+01 5.66345e+01 -9.13920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44086e+04 -1.52403e+04 -1.25473e+05 3.13224e+04 -9.41510e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 -7.76867e+01 1.91329e-04 DD step 3217499 load imb.: force 20.1% Step Time Lambda 3217500 64350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13277e+03 1.24976e+04 3.62528e+01 5.92332e+01 -9.11234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49454e+04 -1.54355e+04 -1.25778e+05 3.16484e+04 -9.41301e+04 Temperature Pressure (bar) Constr. rmsd 3.02732e+02 1.03944e+02 1.94113e-04 DD step 3217999 load imb.: force 20.4% Step Time Lambda 3218000 64360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03944e+03 1.23409e+04 5.00406e+01 5.54136e+01 -9.14267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54516e+04 -1.54324e+04 -1.26825e+05 3.10709e+04 -9.57540e+04 Temperature Pressure (bar) Constr. rmsd 2.97208e+02 -1.31395e+00 1.88588e-04 DD step 3218499 load imb.: force 17.9% Step Time Lambda 3218500 64370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19639e+03 1.20454e+04 3.98227e+01 6.58549e+01 -9.15391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45767e+04 -1.52160e+04 -1.25984e+05 3.15685e+04 -9.44158e+04 Temperature Pressure (bar) Constr. rmsd 3.01968e+02 -3.03669e+01 1.97146e-04 DD step 3218999 load imb.: force 23.0% Step Time Lambda 3219000 64380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98331e+03 1.24107e+04 3.15299e+01 6.88139e+01 -9.13029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44378e+04 -1.51604e+04 -1.25407e+05 3.10764e+04 -9.43304e+04 Temperature Pressure (bar) Constr. rmsd 2.97261e+02 3.94806e+01 1.97453e-04 DD step 3219499 load imb.: force 16.7% Step Time Lambda 3219500 64390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12622e+03 1.23420e+04 2.70305e+01 5.28765e+01 -9.10948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46955e+04 -1.52136e+04 -1.25456e+05 3.14732e+04 -9.39826e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 -8.93573e+00 2.00044e-04 DD step 3219999 load imb.: force 16.9% Step Time Lambda 3220000 64400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93036e+03 1.23608e+04 4.19042e+01 5.87526e+01 -9.08908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54871e+04 -1.53565e+04 -1.26343e+05 3.18261e+04 -9.45165e+04 Temperature Pressure (bar) Constr. rmsd 3.04432e+02 1.33331e+02 2.15247e-04 DD step 3220499 load imb.: force 20.4% Step Time Lambda 3220500 64410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01938e+03 1.26484e+04 2.86228e+01 3.94864e+01 -9.11907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51601e+04 -1.53714e+04 -1.25986e+05 3.13053e+04 -9.46810e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 2.60396e+01 1.91298e-04 DD step 3220999 load imb.: force 20.4% Step Time Lambda 3221000 64420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84409e+03 1.21994e+04 2.80297e+01 4.67874e+01 -9.15631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48717e+04 -1.51814e+04 -1.26498e+05 3.17107e+04 -9.47872e+04 Temperature Pressure (bar) Constr. rmsd 3.03328e+02 4.48194e+01 1.89485e-04 DD step 3221499 load imb.: force 19.5% Step Time Lambda 3221500 64430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91426e+03 1.21902e+04 2.41766e+01 3.11773e+01 -9.09378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50231e+04 -1.51801e+04 -1.25981e+05 3.14370e+04 -9.45442e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 -2.91232e+00 1.95728e-04 DD step 3221999 load imb.: force 20.9% Step Time Lambda 3222000 64440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99052e+03 1.20566e+04 2.40976e+01 4.90255e+01 -9.10821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49473e+04 -1.52035e+04 -1.26113e+05 3.13077e+04 -9.48050e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 1.38469e+02 1.92969e-04 DD step 3222499 load imb.: force 21.1% Step Time Lambda 3222500 64450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19551e+03 1.23418e+04 3.06982e+01 5.02353e+01 -9.10796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48840e+04 -1.54805e+04 -1.25826e+05 3.12480e+04 -9.45778e+04 Temperature Pressure (bar) Constr. rmsd 2.98903e+02 2.29732e+01 1.94767e-04 DD step 3222999 load imb.: force 24.2% Step Time Lambda 3223000 64460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06247e+03 1.23596e+04 3.14280e+01 7.90609e+01 -9.17271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46779e+04 -1.52702e+04 -1.26143e+05 3.17753e+04 -9.43674e+04 Temperature Pressure (bar) Constr. rmsd 3.03946e+02 -4.19065e+01 1.99402e-04 DD step 3223499 load imb.: force 22.1% Step Time Lambda 3223500 64470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99656e+03 1.20404e+04 2.78300e+01 5.04058e+01 -9.11418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47486e+04 -1.51435e+04 -1.25919e+05 3.14690e+04 -9.44497e+04 Temperature Pressure (bar) Constr. rmsd 3.01016e+02 1.00053e+01 1.99231e-04 DD step 3223999 load imb.: force 19.3% Step Time Lambda 3224000 64480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82555e+03 1.21103e+04 5.75354e+01 5.36857e+01 -9.02625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46550e+04 -1.50748e+04 -1.24945e+05 3.15440e+04 -9.34013e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 4.06541e+01 2.07286e-04 DD step 3224499 load imb.: force 18.2% Step Time Lambda 3224500 64490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01010e+03 1.22965e+04 3.71519e+01 5.39818e+01 -9.12598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47733e+04 -1.52552e+04 -1.25891e+05 3.11031e+04 -9.47875e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 -1.28889e+01 1.95712e-04 DD step 3224999 load imb.: force 17.8% Step Time Lambda 3225000 64500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06415e+03 1.19967e+04 3.16093e+01 8.91551e+01 -9.13392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50803e+04 -1.50691e+04 -1.26307e+05 3.13626e+04 -9.49445e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 -1.11455e+01 1.96309e-04 DD step 3225499 load imb.: force 20.0% Step Time Lambda 3225500 64510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99831e+03 1.22758e+04 3.76572e+01 7.37043e+01 -9.08242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48007e+04 -1.52686e+04 -1.25508e+05 3.17056e+04 -9.38024e+04 Temperature Pressure (bar) Constr. rmsd 3.03280e+02 -1.21492e+01 1.97104e-04 DD step 3225999 load imb.: force 22.0% Step Time Lambda 3226000 64520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00725e+03 1.24055e+04 2.64646e+01 7.30563e+01 -9.04803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51267e+04 -1.52802e+04 -1.25375e+05 3.14376e+04 -9.39374e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 -1.38886e+01 1.98273e-04 DD step 3226499 load imb.: force 18.5% Step Time Lambda 3226500 64530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06116e+03 1.24933e+04 5.81234e+01 5.29286e+01 -9.08671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53860e+04 -1.52927e+04 -1.25880e+05 3.16168e+04 -9.42634e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 -7.66897e+01 2.04684e-04 DD step 3226999 load imb.: force 19.7% Step Time Lambda 3227000 64540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09860e+03 1.22177e+04 4.58156e+01 5.13463e+01 -9.10834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45794e+04 -1.52102e+04 -1.25460e+05 3.08687e+04 -9.45908e+04 Temperature Pressure (bar) Constr. rmsd 2.95274e+02 -1.47807e+01 1.89189e-04 DD step 3227499 load imb.: force 20.8% Step Time Lambda 3227500 64550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03825e+03 1.23862e+04 2.72960e+01 5.27583e+01 -9.12666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48533e+04 -1.52488e+04 -1.25864e+05 3.06906e+04 -9.51736e+04 Temperature Pressure (bar) Constr. rmsd 2.93571e+02 -2.58050e+00 1.96561e-04 DD step 3227999 load imb.: force 23.7% Step Time Lambda 3228000 64560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22492e+03 1.24355e+04 2.67886e+01 8.36528e+01 -9.14566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54407e+04 -1.54412e+04 -1.26568e+05 3.10092e+04 -9.55583e+04 Temperature Pressure (bar) Constr. rmsd 2.96618e+02 3.91889e+01 1.99324e-04 DD step 3228499 load imb.: force 21.4% Step Time Lambda 3228500 64570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33073e+03 1.22196e+04 3.76741e+01 6.52969e+01 -9.11924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44381e+04 -1.54185e+04 -1.25396e+05 3.10727e+04 -9.43230e+04 Temperature Pressure (bar) Constr. rmsd 2.97225e+02 -4.13903e+01 2.09075e-04 DD step 3228999 load imb.: force 22.0% Step Time Lambda 3229000 64580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28158e+03 1.22933e+04 2.36438e+01 7.81788e+01 -9.13424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52346e+04 -1.54576e+04 -1.26358e+05 3.16948e+04 -9.46630e+04 Temperature Pressure (bar) Constr. rmsd 3.03176e+02 4.78705e+01 1.95020e-04 DD step 3229499 load imb.: force 23.5% Step Time Lambda 3229500 64590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17272e+03 1.21544e+04 3.66119e+01 5.87567e+01 -9.13721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44790e+04 -1.52226e+04 -1.25651e+05 3.08611e+04 -9.47902e+04 Temperature Pressure (bar) Constr. rmsd 2.95201e+02 3.31548e+01 1.95315e-04 DD step 3229999 load imb.: force 17.8% Step Time Lambda 3230000 64600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10175e+03 1.23922e+04 3.03253e+01 4.41399e+01 -9.10553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49721e+04 -1.53465e+04 -1.25805e+05 3.11095e+04 -9.46959e+04 Temperature Pressure (bar) Constr. rmsd 2.97578e+02 -9.04478e+01 1.98524e-04 DD step 3230499 load imb.: force 16.1% Step Time Lambda 3230500 64610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19722e+03 1.22749e+04 3.90679e+01 7.16444e+01 -9.09474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51459e+04 -1.54519e+04 -1.25962e+05 3.15858e+04 -9.43765e+04 Temperature Pressure (bar) Constr. rmsd 3.02133e+02 2.03390e+01 1.83251e-04 DD step 3230999 load imb.: force 20.5% Step Time Lambda 3231000 64620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90798e+03 1.21079e+04 2.39585e+01 5.34846e+01 -9.13680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42799e+04 -1.51597e+04 -1.25714e+05 3.10882e+04 -9.46260e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 3.03963e+01 1.95673e-04 DD step 3231499 load imb.: force 17.8% Step Time Lambda 3231500 64630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02824e+03 1.23642e+04 2.54845e+01 6.33332e+01 -9.06838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53393e+04 -1.53559e+04 -1.25898e+05 3.14421e+04 -9.44557e+04 Temperature Pressure (bar) Constr. rmsd 3.00759e+02 3.03045e+01 2.07648e-04 DD step 3231999 load imb.: force 18.2% Step Time Lambda 3232000 64640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11035e+03 1.20407e+04 3.61486e+01 6.68113e+01 -9.11668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42958e+04 -1.51963e+04 -1.25405e+05 3.13212e+04 -9.40837e+04 Temperature Pressure (bar) Constr. rmsd 2.99603e+02 -1.29187e+01 1.94473e-04 DD step 3232499 load imb.: force 17.7% Step Time Lambda 3232500 64650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97530e+03 1.24296e+04 3.24320e+01 8.02674e+01 -9.10611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51740e+04 -1.52599e+04 -1.25977e+05 3.16999e+04 -9.42775e+04 Temperature Pressure (bar) Constr. rmsd 3.03225e+02 -1.92611e+01 1.90592e-04 DD step 3232999 load imb.: force 19.1% Step Time Lambda 3233000 64660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20641e+03 1.20065e+04 3.40165e+01 5.87153e+01 -9.10183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44378e+04 -1.50715e+04 -1.25222e+05 3.19929e+04 -9.32289e+04 Temperature Pressure (bar) Constr. rmsd 3.06028e+02 6.97855e+01 1.94732e-04 DD step 3233499 load imb.: force 24.0% Step Time Lambda 3233500 64670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05770e+03 1.21144e+04 4.44361e+01 6.68148e+01 -9.15025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49296e+04 -1.50995e+04 -1.26248e+05 3.12288e+04 -9.50195e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 -1.50211e+01 2.07930e-04 DD step 3233999 load imb.: force 20.2% Step Time Lambda 3234000 64680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94667e+03 1.22889e+04 3.70905e+01 4.61510e+01 -9.10559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46850e+04 -1.51479e+04 -1.25570e+05 3.16874e+04 -9.38827e+04 Temperature Pressure (bar) Constr. rmsd 3.03106e+02 1.46164e+01 2.12412e-04 DD step 3234499 load imb.: force 21.6% Step Time Lambda 3234500 64690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05648e+03 1.23910e+04 4.45391e+01 7.23792e+01 -9.06925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51514e+04 -1.53656e+04 -1.25645e+05 3.13144e+04 -9.43307e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 -1.32924e+01 2.00524e-04 DD step 3234999 load imb.: force 23.4% Step Time Lambda 3235000 64700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03549e+03 1.22188e+04 4.44169e+01 4.84925e+01 -9.16941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43627e+04 -1.53150e+04 -1.26025e+05 3.09189e+04 -9.51057e+04 Temperature Pressure (bar) Constr. rmsd 2.95754e+02 -1.19127e+01 1.91107e-04 DD step 3235499 load imb.: force 18.8% Step Time Lambda 3235500 64710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97829e+03 1.23894e+04 5.10474e+01 5.54889e+01 -9.15199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54613e+04 -1.52758e+04 -1.26783e+05 3.12527e+04 -9.55301e+04 Temperature Pressure (bar) Constr. rmsd 2.98947e+02 4.60630e+01 1.90572e-04 DD step 3235999 load imb.: force 20.5% Step Time Lambda 3236000 64720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91197e+03 1.22151e+04 2.74244e+01 7.90875e+01 -9.12634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49212e+04 -1.52076e+04 -1.26159e+05 3.19681e+04 -9.41906e+04 Temperature Pressure (bar) Constr. rmsd 3.05790e+02 1.01099e+02 2.05960e-04 DD step 3236499 load imb.: force 22.7% Step Time Lambda 3236500 64730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91086e+03 1.21929e+04 5.16596e+01 5.71860e+01 -9.11775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42955e+04 -1.51333e+04 -1.25394e+05 3.15269e+04 -9.38668e+04 Temperature Pressure (bar) Constr. rmsd 3.01570e+02 -3.18274e+01 2.03673e-04 DD step 3236999 load imb.: force 20.9% Step Time Lambda 3237000 64740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14178e+03 1.21241e+04 3.71858e+01 6.42020e+01 -9.10076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47459e+04 -1.51252e+04 -1.25511e+05 3.17462e+04 -9.37652e+04 Temperature Pressure (bar) Constr. rmsd 3.03668e+02 -1.94566e+01 2.02258e-04 DD step 3237499 load imb.: force 21.9% Step Time Lambda 3237500 64750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07709e+03 1.22900e+04 3.62740e+01 7.68982e+01 -9.08988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48254e+04 -1.53159e+04 -1.25560e+05 3.09066e+04 -9.46533e+04 Temperature Pressure (bar) Constr. rmsd 2.95637e+02 1.71674e+01 1.94032e-04 DD step 3237999 load imb.: force 18.2% Step Time Lambda 3238000 64760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36051e+03 1.22052e+04 3.30164e+01 4.50599e+01 -9.07142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39426e+04 -1.53496e+04 -1.24363e+05 3.13633e+04 -9.29992e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 -5.74783e+01 1.96792e-04 DD step 3238499 load imb.: force 18.2% Step Time Lambda 3238500 64770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29900e+03 1.21863e+04 3.24339e+01 4.87812e+01 -9.12155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46775e+04 -1.53077e+04 -1.25634e+05 3.12585e+04 -9.43756e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 7.68135e+01 1.96034e-04 DD step 3238999 load imb.: force 18.4% Step Time Lambda 3239000 64780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24015e+03 1.24419e+04 2.63753e+01 6.24489e+01 -9.09787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50965e+04 -1.53093e+04 -1.25614e+05 3.12469e+04 -9.43667e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 -4.11837e+01 1.96557e-04 DD step 3239499 load imb.: force 19.4% Step Time Lambda 3239500 64790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16648e+03 1.23714e+04 4.53470e+01 5.35793e+01 -9.14384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51615e+04 -1.55164e+04 -1.26480e+05 3.15456e+04 -9.49340e+04 Temperature Pressure (bar) Constr. rmsd 3.01749e+02 7.02320e+01 1.97367e-04 DD step 3239999 load imb.: force 18.3% Step Time Lambda 3240000 64800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17270e+03 1.21993e+04 3.47860e+01 6.52798e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45025e+04 -1.52408e+04 -1.25607e+05 3.10806e+04 -9.45267e+04 Temperature Pressure (bar) Constr. rmsd 2.97301e+02 -1.35905e+01 1.91240e-04 DD step 3240499 load imb.: force 18.1% Step Time Lambda 3240500 64810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13066e+03 1.24610e+04 2.08969e+01 5.22513e+01 -9.08854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53452e+04 -1.53391e+04 -1.25905e+05 3.16657e+04 -9.42392e+04 Temperature Pressure (bar) Constr. rmsd 3.02897e+02 3.39510e+01 1.99772e-04 DD step 3240999 load imb.: force 20.3% Step Time Lambda 3241000 64820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25088e+03 1.23070e+04 2.92761e+01 4.80834e+01 -9.16517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49132e+04 -1.53877e+04 -1.26317e+05 3.14168e+04 -9.49006e+04 Temperature Pressure (bar) Constr. rmsd 3.00517e+02 7.17576e+01 2.07050e-04 DD step 3241499 load imb.: force 21.4% Step Time Lambda 3241500 64830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97683e+03 1.23077e+04 3.43302e+01 6.01526e+01 -9.11153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49905e+04 -1.52998e+04 -1.26027e+05 3.19868e+04 -9.40398e+04 Temperature Pressure (bar) Constr. rmsd 3.05970e+02 1.61228e+01 2.09333e-04 DD step 3241999 load imb.: force 18.3% Step Time Lambda 3242000 64840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10584e+03 1.23194e+04 3.84436e+01 6.08257e+01 -9.11453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44661e+04 -1.51406e+04 -1.25227e+05 3.14614e+04 -9.37661e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 -3.46821e+01 1.94943e-04 DD step 3242499 load imb.: force 19.5% Step Time Lambda 3242500 64850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17723e+03 1.22423e+04 2.38909e+01 5.20117e+01 -9.09935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50688e+04 -1.53594e+04 -1.25926e+05 3.12672e+04 -9.46592e+04 Temperature Pressure (bar) Constr. rmsd 2.99086e+02 -8.03576e+01 1.92461e-04 DD step 3242999 load imb.: force 17.7% Step Time Lambda 3243000 64860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11307e+03 1.21572e+04 3.44237e+01 5.91650e+01 -9.09812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48599e+04 -1.52114e+04 -1.25689e+05 3.13122e+04 -9.43765e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 1.09444e+02 1.92641e-04 DD step 3243499 load imb.: force 21.2% Step Time Lambda 3243500 64870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04022e+03 1.22302e+04 2.76460e+01 6.56887e+01 -9.10154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41848e+04 -1.51760e+04 -1.25012e+05 3.13089e+04 -9.37036e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 -1.92566e+01 1.93906e-04 DD step 3243999 load imb.: force 22.8% Step Time Lambda 3244000 64880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99682e+03 1.22860e+04 2.87043e+01 5.09258e+01 -9.07705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50381e+04 -1.53619e+04 -1.25808e+05 3.18589e+04 -9.39491e+04 Temperature Pressure (bar) Constr. rmsd 3.04746e+02 1.75647e+02 2.03902e-04 DD step 3244499 load imb.: force 21.7% Step Time Lambda 3244500 64890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09209e+03 1.23382e+04 2.59307e+01 4.36385e+01 -9.11833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48246e+04 -1.52854e+04 -1.25793e+05 3.10045e+04 -9.47888e+04 Temperature Pressure (bar) Constr. rmsd 2.96573e+02 -6.61971e+01 1.97407e-04 DD step 3244999 load imb.: force 18.5% Step Time Lambda 3245000 64900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13487e+03 1.22979e+04 4.84581e+01 5.78143e+01 -9.12749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43985e+04 -1.52916e+04 -1.25426e+05 3.15180e+04 -9.39081e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 -3.08287e+01 1.85300e-04 DD step 3245499 load imb.: force 23.0% Step Time Lambda 3245500 64910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99108e+03 1.21240e+04 2.78664e+01 7.59808e+01 -9.10003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45772e+04 -1.51926e+04 -1.25551e+05 3.16998e+04 -9.38513e+04 Temperature Pressure (bar) Constr. rmsd 3.03224e+02 -7.92363e+01 1.97371e-04 DD step 3245999 load imb.: force 16.1% Step Time Lambda 3246000 64920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14911e+03 1.21462e+04 2.86547e+01 6.50020e+01 -9.04423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45730e+04 -1.51489e+04 -1.24775e+05 3.13182e+04 -9.34571e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 -9.41840e+01 1.97903e-04 DD step 3246499 load imb.: force 22.7% Step Time Lambda 3246500 64930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96758e+03 1.23188e+04 5.66323e+01 5.23777e+01 -9.09676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42043e+04 -1.52199e+04 -1.24996e+05 3.12177e+04 -9.37787e+04 Temperature Pressure (bar) Constr. rmsd 2.98613e+02 -2.05522e+01 1.94040e-04 DD step 3246999 load imb.: force 19.2% Step Time Lambda 3247000 64940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06752e+03 1.22510e+04 3.36597e+01 5.16245e+01 -9.12596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49053e+04 -1.50906e+04 -1.25852e+05 3.12507e+04 -9.46010e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 9.62294e+00 1.89994e-04 DD step 3247499 load imb.: force 18.9% Step Time Lambda 3247500 64950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97329e+03 1.21973e+04 2.12815e+01 7.45329e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43428e+04 -1.51475e+04 -1.25440e+05 3.14082e+04 -9.40322e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 -8.54550e+01 1.90929e-04 DD step 3247999 load imb.: force 17.0% Step Time Lambda 3248000 64960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94884e+03 1.23173e+04 3.09978e+01 7.11841e+01 -9.12573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53492e+04 -1.53583e+04 -1.26597e+05 3.10011e+04 -9.55955e+04 Temperature Pressure (bar) Constr. rmsd 2.96540e+02 3.43693e+01 1.92765e-04 DD step 3248499 load imb.: force 20.0% Step Time Lambda 3248500 64970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17510e+03 1.23352e+04 1.94777e+01 4.32686e+01 -9.10122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46308e+04 -1.52743e+04 -1.25344e+05 3.10492e+04 -9.42950e+04 Temperature Pressure (bar) Constr. rmsd 2.97001e+02 5.08577e+01 1.99532e-04 DD step 3248999 load imb.: force 21.1% Step Time Lambda 3249000 64980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26902e+03 1.21436e+04 4.31239e+01 7.05178e+01 -9.14022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45629e+04 -1.52803e+04 -1.25719e+05 3.13551e+04 -9.43640e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 -1.99470e+01 2.02555e-04 DD step 3249499 load imb.: force 17.3% Step Time Lambda 3249500 64990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00787e+03 1.22129e+04 3.18757e+01 4.61994e+01 -9.16358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40904e+04 -1.53004e+04 -1.25728e+05 3.10595e+04 -9.46682e+04 Temperature Pressure (bar) Constr. rmsd 2.97099e+02 -7.81496e+01 1.86184e-04 DD step 3249999 load imb.: force 20.6% Step Time Lambda 3250000 65000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22266e+03 1.23642e+04 2.70981e+01 7.21009e+01 -9.17204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50125e+04 -1.53790e+04 -1.26426e+05 3.14409e+04 -9.49850e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 -2.31054e+01 1.98619e-04 DD step 3250499 load imb.: force 20.0% Step Time Lambda 3250500 65010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97297e+03 1.21889e+04 4.31317e+01 5.32324e+01 -9.15991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43506e+04 -1.51266e+04 -1.25818e+05 3.17578e+04 -9.40603e+04 Temperature Pressure (bar) Constr. rmsd 3.03779e+02 2.82106e+01 1.88814e-04 DD step 3250999 load imb.: force 20.2% Step Time Lambda 3251000 65020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20210e+03 1.21025e+04 3.70108e+01 7.27705e+01 -9.05676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45450e+04 -1.53137e+04 -1.25012e+05 3.11107e+04 -9.39013e+04 Temperature Pressure (bar) Constr. rmsd 2.97589e+02 -5.59755e+00 1.91631e-04 DD step 3251499 load imb.: force 17.3% Step Time Lambda 3251500 65030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01213e+03 1.25205e+04 3.99221e+01 5.84545e+01 -9.12201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50680e+04 -1.54447e+04 -1.26102e+05 3.08337e+04 -9.52682e+04 Temperature Pressure (bar) Constr. rmsd 2.94939e+02 -4.65635e+01 1.95950e-04 DD step 3251999 load imb.: force 21.9% Step Time Lambda 3252000 65040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19118e+03 1.22940e+04 3.32703e+01 5.37019e+01 -9.14004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49232e+04 -1.53291e+04 -1.26081e+05 3.18873e+04 -9.41932e+04 Temperature Pressure (bar) Constr. rmsd 3.05018e+02 9.86329e+01 1.84499e-04 DD step 3252499 load imb.: force 19.4% Step Time Lambda 3252500 65050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15725e+03 1.21897e+04 3.27436e+01 6.66753e+01 -9.08174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54505e+04 -1.52841e+04 -1.26106e+05 3.07586e+04 -9.53470e+04 Temperature Pressure (bar) Constr. rmsd 2.94221e+02 -2.73042e+01 1.95041e-04 DD step 3252999 load imb.: force 21.7% Step Time Lambda 3253000 65060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05682e+03 1.21224e+04 3.12539e+01 6.98637e+01 -9.12233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43301e+04 -1.51624e+04 -1.25435e+05 3.18351e+04 -9.36003e+04 Temperature Pressure (bar) Constr. rmsd 3.04519e+02 5.40645e+01 1.97357e-04 DD step 3253499 load imb.: force 18.9% Step Time Lambda 3253500 65070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26324e+03 1.23410e+04 3.64018e+01 8.00731e+01 -9.14526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49207e+04 -1.54271e+04 -1.26080e+05 3.12042e+04 -9.48755e+04 Temperature Pressure (bar) Constr. rmsd 2.98483e+02 -9.69674e+01 1.96063e-04 DD step 3253999 load imb.: force 22.9% Step Time Lambda 3254000 65080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07186e+03 1.24083e+04 3.00918e+01 7.06732e+01 -9.17478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54649e+04 -1.54165e+04 -1.27048e+05 3.18259e+04 -9.52224e+04 Temperature Pressure (bar) Constr. rmsd 3.04430e+02 2.00110e+01 1.96859e-04 DD step 3254499 load imb.: force 19.9% Step Time Lambda 3254500 65090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07910e+03 1.24659e+04 3.78285e+01 6.71382e+01 -9.12357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46350e+04 -1.53400e+04 -1.25561e+05 3.15123e+04 -9.40485e+04 Temperature Pressure (bar) Constr. rmsd 3.01430e+02 2.00285e+01 1.93114e-04 DD step 3254999 load imb.: force 21.6% Step Time Lambda 3255000 65100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15492e+03 1.22150e+04 3.48096e+01 7.27358e+01 -9.12622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50286e+04 -1.54010e+04 -1.26214e+05 3.17197e+04 -9.44947e+04 Temperature Pressure (bar) Constr. rmsd 3.03414e+02 8.37417e+01 2.02189e-04 DD step 3255499 load imb.: force 20.0% Step Time Lambda 3255500 65110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14508e+03 1.23329e+04 3.64360e+01 4.86649e+01 -9.15701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50737e+04 -1.54408e+04 -1.26522e+05 3.10345e+04 -9.54870e+04 Temperature Pressure (bar) Constr. rmsd 2.96860e+02 -3.33606e+01 2.01713e-04 DD step 3255999 load imb.: force 19.7% Step Time Lambda 3256000 65120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22543e+03 1.21194e+04 4.55933e+01 6.22722e+01 -9.11813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41673e+04 -1.52892e+04 -1.25185e+05 3.16376e+04 -9.35476e+04 Temperature Pressure (bar) Constr. rmsd 3.02629e+02 -7.19612e+01 2.09076e-04 DD step 3256499 load imb.: force 21.8% Step Time Lambda 3256500 65130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31126e+03 1.21533e+04 3.08834e+01 8.04525e+01 -9.06736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43841e+04 -1.52595e+04 -1.24741e+05 3.09519e+04 -9.37895e+04 Temperature Pressure (bar) Constr. rmsd 2.96070e+02 9.15507e+00 1.84655e-04 DD step 3256999 load imb.: force 21.2% Step Time Lambda 3257000 65140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08045e+03 1.22553e+04 4.41762e+01 6.08650e+01 -9.13397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45136e+04 -1.53721e+04 -1.25785e+05 3.09904e+04 -9.47941e+04 Temperature Pressure (bar) Constr. rmsd 2.96439e+02 -1.44121e+02 1.88161e-04 DD step 3257499 load imb.: force 19.4% Step Time Lambda 3257500 65150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03647e+03 1.24563e+04 3.43917e+01 7.21777e+01 -9.10136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47958e+04 -1.52796e+04 -1.25490e+05 3.11403e+04 -9.43494e+04 Temperature Pressure (bar) Constr. rmsd 2.97872e+02 -8.32078e+01 1.94849e-04 DD step 3257999 load imb.: force 19.2% Step Time Lambda 3258000 65160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12516e+03 1.21366e+04 3.75124e+01 6.23578e+01 -9.12015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45026e+04 -1.52226e+04 -1.25565e+05 3.13992e+04 -9.41658e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 9.54365e+01 2.01265e-04 DD step 3258499 load imb.: force 22.0% Step Time Lambda 3258500 65170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16734e+03 1.24199e+04 3.71777e+01 8.77807e+01 -9.13985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48843e+04 -1.53122e+04 -1.25883e+05 3.09597e+04 -9.49231e+04 Temperature Pressure (bar) Constr. rmsd 2.96145e+02 -9.63118e+00 1.92583e-04 DD step 3258999 load imb.: force 21.4% Step Time Lambda 3259000 65180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17782e+03 1.20760e+04 2.61367e+01 6.32466e+01 -9.09366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45176e+04 -1.52139e+04 -1.25325e+05 3.15632e+04 -9.37617e+04 Temperature Pressure (bar) Constr. rmsd 3.01917e+02 2.68785e+00 2.01593e-04 DD step 3259499 load imb.: force 18.8% Step Time Lambda 3259500 65190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00674e+03 1.22478e+04 3.60201e+01 7.38247e+01 -9.12398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49075e+04 -1.53252e+04 -1.26108e+05 3.14717e+04 -9.46363e+04 Temperature Pressure (bar) Constr. rmsd 3.01043e+02 -9.95510e+01 2.04298e-04 DD step 3259999 load imb.: force 24.3% Step Time Lambda 3260000 65200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06956e+03 1.22230e+04 4.24822e+01 4.69326e+01 -9.14106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49752e+04 -1.52039e+04 -1.26208e+05 3.16558e+04 -9.45519e+04 Temperature Pressure (bar) Constr. rmsd 3.02803e+02 3.30027e+01 1.91995e-04 DD step 3260499 load imb.: force 24.2% Step Time Lambda 3260500 65210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19166e+03 1.22881e+04 2.21588e+01 4.61513e+01 -9.13732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52651e+04 -1.52799e+04 -1.26370e+05 3.16657e+04 -9.47043e+04 Temperature Pressure (bar) Constr. rmsd 3.02898e+02 -2.90802e+01 2.03029e-04 DD step 3260999 load imb.: force 22.4% Step Time Lambda 3261000 65220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23583e+03 1.21555e+04 3.17364e+01 6.47285e+01 -9.15203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44923e+04 -1.53389e+04 -1.25864e+05 3.14317e+04 -9.44320e+04 Temperature Pressure (bar) Constr. rmsd 3.00659e+02 -1.01397e+02 1.83479e-04 DD step 3261499 load imb.: force 18.7% Step Time Lambda 3261500 65230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13288e+03 1.21954e+04 3.66242e+01 6.36694e+01 -9.12787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44840e+04 -1.52044e+04 -1.25539e+05 3.16693e+04 -9.38693e+04 Temperature Pressure (bar) Constr. rmsd 3.02932e+02 2.04921e+01 1.92053e-04 DD step 3261999 load imb.: force 18.2% Step Time Lambda 3262000 65240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18244e+03 1.22114e+04 2.56918e+01 5.95656e+01 -9.11979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45601e+04 -1.51950e+04 -1.25474e+05 3.11383e+04 -9.43356e+04 Temperature Pressure (bar) Constr. rmsd 2.97853e+02 7.81710e+00 2.01788e-04 DD step 3262499 load imb.: force 22.9% Step Time Lambda 3262500 65250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00913e+03 1.24406e+04 1.76889e+01 7.16008e+01 -9.09194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49118e+04 -1.52258e+04 -1.25518e+05 3.13662e+04 -9.41517e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 -1.96021e+01 1.94576e-04 DD step 3262999 load imb.: force 18.1% Step Time Lambda 3263000 65260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05375e+03 1.23456e+04 2.33704e+01 6.48776e+01 -9.10207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46045e+04 -1.53287e+04 -1.25466e+05 3.11437e+04 -9.43226e+04 Temperature Pressure (bar) Constr. rmsd 2.97904e+02 -9.95196e+01 1.92860e-04 DD step 3263499 load imb.: force 23.7% Step Time Lambda 3263500 65270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93971e+03 1.22891e+04 2.55665e+01 7.64867e+01 -9.09281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51421e+04 -1.52187e+04 -1.25958e+05 3.14620e+04 -9.44960e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 4.71569e+01 2.02658e-04 DD step 3263999 load imb.: force 23.7% Step Time Lambda 3264000 65280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13035e+03 1.22568e+04 3.30554e+01 6.77746e+01 -9.14889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45644e+04 -1.52737e+04 -1.25839e+05 3.15355e+04 -9.43036e+04 Temperature Pressure (bar) Constr. rmsd 3.01652e+02 -2.03358e+01 2.02327e-04 DD step 3264499 load imb.: force 23.7% Step Time Lambda 3264500 65290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04240e+03 1.23538e+04 2.61379e+01 5.09993e+01 -9.13745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45151e+04 -1.51840e+04 -1.25600e+05 3.16595e+04 -9.39407e+04 Temperature Pressure (bar) Constr. rmsd 3.02838e+02 -6.07468e+01 1.96147e-04 DD step 3264999 load imb.: force 18.7% Step Time Lambda 3265000 65300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09365e+03 1.24914e+04 3.42822e+01 6.39264e+01 -9.12344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47341e+04 -1.53560e+04 -1.25641e+05 3.15543e+04 -9.40869e+04 Temperature Pressure (bar) Constr. rmsd 3.01832e+02 -2.73958e+01 2.09650e-04 DD step 3265499 load imb.: force 16.2% Step Time Lambda 3265500 65310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08489e+03 1.23812e+04 2.83639e+01 6.15447e+01 -9.13132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51157e+04 -1.52476e+04 -1.26120e+05 3.17855e+04 -9.43350e+04 Temperature Pressure (bar) Constr. rmsd 3.04043e+02 1.78180e+01 2.09452e-04 DD step 3265999 load imb.: force 18.9% Step Time Lambda 3266000 65320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07227e+03 1.22002e+04 2.47895e+01 5.95846e+01 -9.10687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47498e+04 -1.52551e+04 -1.25717e+05 3.13974e+04 -9.43194e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 -4.52369e+01 1.91563e-04 DD step 3266499 load imb.: force 23.3% Step Time Lambda 3266500 65330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86306e+03 1.23140e+04 3.66592e+01 4.86575e+01 -9.09533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47785e+04 -1.51717e+04 -1.25641e+05 3.12939e+04 -9.43472e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 9.83567e+00 2.01613e-04 DD step 3266999 load imb.: force 23.9% Step Time Lambda 3267000 65340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17136e+03 1.21853e+04 2.73859e+01 6.56828e+01 -9.12237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47741e+04 -1.51886e+04 -1.25737e+05 3.12558e+04 -9.44809e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 8.09962e+01 2.06501e-04 DD step 3267499 load imb.: force 20.1% Step Time Lambda 3267500 65350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85609e+03 1.24372e+04 2.71714e+01 8.54197e+01 -9.11939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46270e+04 -1.52695e+04 -1.25684e+05 3.13148e+04 -9.43696e+04 Temperature Pressure (bar) Constr. rmsd 2.99541e+02 4.98127e+01 2.06502e-04 DD step 3267999 load imb.: force 20.6% Step Time Lambda 3268000 65360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00835e+03 1.23256e+04 3.37725e+01 6.85860e+01 -9.06815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50863e+04 -1.52354e+04 -1.25567e+05 3.15311e+04 -9.40359e+04 Temperature Pressure (bar) Constr. rmsd 3.01611e+02 1.48107e+02 1.83911e-04 DD step 3268499 load imb.: force 18.7% Step Time Lambda 3268500 65370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95883e+03 1.21501e+04 2.73291e+01 7.46712e+01 -9.10836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48167e+04 -1.52765e+04 -1.25966e+05 3.15234e+04 -9.44425e+04 Temperature Pressure (bar) Constr. rmsd 3.01537e+02 8.41161e+01 2.00460e-04 DD step 3268999 load imb.: force 18.1% Step Time Lambda 3269000 65380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85029e+03 1.22574e+04 3.56297e+01 6.93512e+01 -9.06975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46342e+04 -1.51765e+04 -1.25296e+05 3.17121e+04 -9.35835e+04 Temperature Pressure (bar) Constr. rmsd 3.03342e+02 -1.01506e+02 1.94419e-04 DD step 3269499 load imb.: force 20.7% Step Time Lambda 3269500 65390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19619e+03 1.24067e+04 2.56522e+01 4.83357e+01 -9.10774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49167e+04 -1.53428e+04 -1.25660e+05 3.13900e+04 -9.42700e+04 Temperature Pressure (bar) Constr. rmsd 3.00261e+02 5.27131e+01 1.98627e-04 DD step 3269999 load imb.: force 19.2% Step Time Lambda 3270000 65400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81700e+03 1.24249e+04 2.82481e+01 6.05957e+01 -9.11990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48657e+04 -1.52311e+04 -1.25965e+05 3.13386e+04 -9.46265e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 -4.28683e+01 1.82785e-04 DD step 3270499 load imb.: force 23.4% Step Time Lambda 3270500 65410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15157e+03 1.23721e+04 2.62398e+01 4.00993e+01 -9.14899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48092e+04 -1.54082e+04 -1.26117e+05 3.12194e+04 -9.48979e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 -4.25015e+01 1.90972e-04 DD step 3270999 load imb.: force 20.0% Step Time Lambda 3271000 65420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09944e+03 1.22577e+04 1.90014e+01 7.74251e+01 -9.08994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44707e+04 -1.52947e+04 -1.25211e+05 3.12017e+04 -9.40095e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 -6.48169e+00 1.88981e-04 DD step 3271499 load imb.: force 18.8% Step Time Lambda 3271500 65430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16940e+03 1.23127e+04 3.00684e+01 8.65591e+01 -9.11602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50920e+04 -1.54009e+04 -1.26054e+05 3.17633e+04 -9.42910e+04 Temperature Pressure (bar) Constr. rmsd 3.03832e+02 3.61250e+01 2.09233e-04 DD step 3271999 load imb.: force 15.7% Step Time Lambda 3272000 65440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14652e+03 1.22161e+04 3.94626e+01 8.22208e+01 -9.13144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44688e+04 -1.51017e+04 -1.25401e+05 3.11549e+04 -9.42456e+04 Temperature Pressure (bar) Constr. rmsd 2.98012e+02 -1.55204e+01 1.83311e-04 DD step 3272499 load imb.: force 19.0% Step Time Lambda 3272500 65450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28557e+03 1.21847e+04 3.08442e+01 4.90806e+01 -9.11983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43603e+04 -1.52052e+04 -1.25214e+05 3.09384e+04 -9.42751e+04 Temperature Pressure (bar) Constr. rmsd 2.95941e+02 1.82371e+01 2.07046e-04 DD step 3272999 load imb.: force 22.6% Step Time Lambda 3273000 65460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12855e+03 1.23727e+04 2.21673e+01 4.66905e+01 -9.10315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50455e+04 -1.51418e+04 -1.25649e+05 3.11658e+04 -9.44829e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 -2.81522e+01 2.04741e-04 DD step 3273499 load imb.: force 22.5% Step Time Lambda 3273500 65470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04768e+03 1.22459e+04 2.39933e+01 6.33097e+01 -9.08080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50981e+04 -1.54280e+04 -1.25953e+05 3.17577e+04 -9.41955e+04 Temperature Pressure (bar) Constr. rmsd 3.03778e+02 5.94768e+01 2.04183e-04 DD step 3273999 load imb.: force 21.5% Step Time Lambda 3274000 65480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26515e+03 1.22860e+04 2.68377e+01 5.40207e+01 -9.11641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46192e+04 -1.52934e+04 -1.25445e+05 3.16209e+04 -9.38238e+04 Temperature Pressure (bar) Constr. rmsd 3.02469e+02 6.16522e+01 1.97269e-04 DD step 3274499 load imb.: force 21.4% Step Time Lambda 3274500 65490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14710e+03 1.23805e+04 2.05967e+01 6.06817e+01 -9.08674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51221e+04 -1.54479e+04 -1.25829e+05 3.12438e+04 -9.45848e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 5.28942e+01 2.07944e-04 DD step 3274999 load imb.: force 18.6% Step Time Lambda 3275000 65500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12248e+03 1.21176e+04 3.77725e+01 7.67070e+01 -9.10700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45652e+04 -1.51697e+04 -1.25450e+05 3.15125e+04 -9.39378e+04 Temperature Pressure (bar) Constr. rmsd 3.01432e+02 -1.41023e+01 1.97698e-04 DD step 3275499 load imb.: force 20.1% Step Time Lambda 3275500 65510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89365e+03 1.22527e+04 1.96237e+01 6.76512e+01 -9.08522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45102e+04 -1.50717e+04 -1.25200e+05 3.21642e+04 -9.30363e+04 Temperature Pressure (bar) Constr. rmsd 3.07666e+02 2.58545e+01 2.08490e-04 DD step 3275999 load imb.: force 20.6% Step Time Lambda 3276000 65520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11053e+03 1.24775e+04 3.75208e+01 4.64272e+01 -9.07938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51486e+04 -1.53603e+04 -1.25631e+05 3.15139e+04 -9.41168e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 2.13592e+00 1.95990e-04 DD step 3276499 load imb.: force 23.0% Step Time Lambda 3276500 65530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01088e+03 1.22727e+04 2.30858e+01 5.09018e+01 -9.08754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51273e+04 -1.50441e+04 -1.25689e+05 3.20568e+04 -9.36325e+04 Temperature Pressure (bar) Constr. rmsd 3.06639e+02 7.20931e+01 2.01055e-04 DD step 3276999 load imb.: force 21.4% Step Time Lambda 3277000 65540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09625e+03 1.21234e+04 1.80617e+01 6.43111e+01 -9.11472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43681e+04 -1.50816e+04 -1.25295e+05 3.07995e+04 -9.44954e+04 Temperature Pressure (bar) Constr. rmsd 2.94612e+02 4.82065e+01 1.94301e-04 DD step 3277499 load imb.: force 20.5% Step Time Lambda 3277500 65550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17920e+03 1.24864e+04 2.70785e+01 9.43372e+01 -9.06127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52044e+04 -1.52827e+04 -1.25313e+05 3.23299e+04 -9.29830e+04 Temperature Pressure (bar) Constr. rmsd 3.09251e+02 3.64533e+01 2.05119e-04 DD step 3277999 load imb.: force 16.9% Step Time Lambda 3278000 65560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03315e+03 1.25049e+04 3.24401e+01 8.34250e+01 -9.06563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53645e+04 -1.54486e+04 -1.25815e+05 3.12583e+04 -9.45571e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 -3.46628e+01 1.93777e-04 DD step 3278499 load imb.: force 19.8% Step Time Lambda 3278500 65570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00577e+03 1.24034e+04 3.27269e+01 4.39234e+01 -9.10470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49998e+04 -1.52192e+04 -1.25780e+05 3.21170e+04 -9.36632e+04 Temperature Pressure (bar) Constr. rmsd 3.07215e+02 1.18428e+02 2.08827e-04 DD step 3278999 load imb.: force 21.2% Step Time Lambda 3279000 65580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23668e+03 1.22002e+04 2.76153e+01 6.50470e+01 -9.10477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40561e+04 -1.51788e+04 -1.24753e+05 3.14414e+04 -9.33117e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 -4.49484e+01 1.91653e-04 DD step 3279499 load imb.: force 19.1% Step Time Lambda 3279500 65590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02816e+03 1.23171e+04 2.21402e+01 6.54465e+01 -9.12849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49913e+04 -1.51825e+04 -1.26026e+05 3.14159e+04 -9.46099e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 3.39983e+01 1.93218e-04 DD step 3279999 load imb.: force 20.5% Step Time Lambda 3280000 65600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87874e+03 1.22273e+04 2.89899e+01 7.01403e+01 -9.10895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39455e+04 -1.49876e+04 -1.24817e+05 3.13809e+04 -9.34365e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 -3.54384e+01 1.94867e-04 DD step 3280499 load imb.: force 23.5% Step Time Lambda 3280500 65610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14243e+03 1.22204e+04 1.78368e+01 6.71656e+01 -9.08862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48247e+04 -1.52362e+04 -1.25499e+05 3.18629e+04 -9.36363e+04 Temperature Pressure (bar) Constr. rmsd 3.04785e+02 -9.70416e+00 1.95998e-04 DD step 3280999 load imb.: force 19.3% Step Time Lambda 3281000 65620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97111e+03 1.22390e+04 3.52904e+01 6.05544e+01 -9.12756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45421e+04 -1.52514e+04 -1.25763e+05 3.11754e+04 -9.45876e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 1.24350e+01 1.96704e-04 DD step 3281499 load imb.: force 23.5% Step Time Lambda 3281500 65630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93176e+03 1.23630e+04 2.97553e+01 6.28913e+01 -9.14878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45978e+04 -1.51296e+04 -1.25828e+05 3.07326e+04 -9.50951e+04 Temperature Pressure (bar) Constr. rmsd 2.93973e+02 -8.78557e+01 2.03992e-04 DD step 3281999 load imb.: force 18.9% Step Time Lambda 3282000 65640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90448e+03 1.24754e+04 2.05672e+01 7.00680e+01 -9.08785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52061e+04 -1.53232e+04 -1.25937e+05 3.07578e+04 -9.51794e+04 Temperature Pressure (bar) Constr. rmsd 2.94214e+02 -5.68624e+01 2.08054e-04 DD step 3282499 load imb.: force 27.1% Step Time Lambda 3282500 65650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25165e+03 1.23989e+04 2.75002e+01 5.89237e+01 -9.11062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45234e+04 -1.52408e+04 -1.25133e+05 3.13254e+04 -9.38080e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 -8.48378e+01 2.14226e-04 DD step 3282999 load imb.: force 21.4% Step Time Lambda 3283000 65660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14814e+03 1.18736e+04 3.70652e+01 8.11722e+01 -9.17882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37174e+04 -1.49193e+04 -1.25285e+05 3.13262e+04 -9.39587e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 3.66660e+01 1.92992e-04 DD step 3283499 load imb.: force 19.9% Step Time Lambda 3283500 65670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17471e+03 1.24145e+04 2.08509e+01 5.90690e+01 -9.04106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.53091e+04 -1.24788e+05 3.21053e+04 -9.26827e+04 Temperature Pressure (bar) Constr. rmsd 3.07103e+02 5.21029e+01 1.91387e-04 DD step 3283999 load imb.: force 21.9% Step Time Lambda 3284000 65680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10588e+03 1.22567e+04 3.46269e+01 7.41355e+01 -9.08547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50297e+04 -1.52790e+04 -1.25692e+05 3.18581e+04 -9.38339e+04 Temperature Pressure (bar) Constr. rmsd 3.04739e+02 8.34483e+01 2.01201e-04 DD step 3284499 load imb.: force 23.2% Step Time Lambda 3284500 65690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09252e+03 1.23968e+04 3.14115e+01 3.88935e+01 -9.08748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47803e+04 -1.53199e+04 -1.25415e+05 3.15558e+04 -9.38596e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 -5.27361e+01 1.98383e-04 DD step 3284999 load imb.: force 23.6% Step Time Lambda 3285000 65700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26235e+03 1.24712e+04 3.84830e+01 6.29096e+01 -9.12069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47779e+04 -1.53440e+04 -1.25494e+05 3.12939e+04 -9.41999e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 -6.39320e+01 1.96679e-04 DD step 3285499 load imb.: force 21.5% Step Time Lambda 3285500 65710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01500e+03 1.23148e+04 2.81694e+01 7.23602e+01 -9.09613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50221e+04 -1.51899e+04 -1.25743e+05 3.17262e+04 -9.40168e+04 Temperature Pressure (bar) Constr. rmsd 3.03477e+02 6.86830e+00 2.02678e-04 DD step 3285999 load imb.: force 19.3% Step Time Lambda 3286000 65720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14539e+03 1.22858e+04 2.31750e+01 4.06456e+01 -9.13687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45170e+04 -1.53436e+04 -1.25734e+05 3.16031e+04 -9.41312e+04 Temperature Pressure (bar) Constr. rmsd 3.02299e+02 -3.89470e+01 1.98579e-04 DD step 3286499 load imb.: force 23.1% Step Time Lambda 3286500 65730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98383e+03 1.22914e+04 3.87868e+01 5.42037e+01 -9.14512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52875e+04 -1.51969e+04 -1.26567e+05 3.20980e+04 -9.44694e+04 Temperature Pressure (bar) Constr. rmsd 3.07033e+02 8.81346e+01 1.99414e-04 DD step 3286999 load imb.: force 20.5% Step Time Lambda 3287000 65740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16800e+03 1.21985e+04 4.17301e+01 7.64144e+01 -9.09794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52610e+04 -1.52832e+04 -1.26039e+05 3.15215e+04 -9.45175e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 1.18761e+02 1.97045e-04 DD step 3287499 load imb.: force 22.0% Step Time Lambda 3287500 65750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11508e+03 1.23541e+04 2.55353e+01 5.44029e+01 -9.08067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54543e+04 -1.52838e+04 -1.25996e+05 3.17412e+04 -9.42545e+04 Temperature Pressure (bar) Constr. rmsd 3.03620e+02 3.07176e+01 2.02711e-04 DD step 3287999 load imb.: force 16.7% Step Time Lambda 3288000 65760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05363e+03 1.22640e+04 2.42818e+01 5.77774e+01 -9.05237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43990e+04 -1.51727e+04 -1.24696e+05 3.14039e+04 -9.32918e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 2.34661e+01 1.93737e-04 DD step 3288499 load imb.: force 20.9% Step Time Lambda 3288500 65770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15485e+03 1.24028e+04 4.20089e+01 5.70686e+01 -9.07790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47789e+04 -1.52758e+04 -1.25177e+05 3.13577e+04 -9.38192e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 -1.28894e+02 1.87736e-04 DD step 3288999 load imb.: force 20.6% Step Time Lambda 3289000 65780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24527e+03 1.22152e+04 2.78489e+01 6.21398e+01 -9.14531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45904e+04 -1.52431e+04 -1.25736e+05 3.16162e+04 -9.41200e+04 Temperature Pressure (bar) Constr. rmsd 3.02424e+02 -4.84943e+01 1.96033e-04 DD step 3289499 load imb.: force 21.9% Step Time Lambda 3289500 65790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16807e+03 1.23673e+04 2.18304e+01 8.05957e+01 -9.15254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47731e+04 -1.52804e+04 -1.25941e+05 3.11684e+04 -9.47726e+04 Temperature Pressure (bar) Constr. rmsd 2.98141e+02 2.11876e+01 1.95620e-04 DD step 3289999 load imb.: force 18.3% Step Time Lambda 3290000 65800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94547e+03 1.22069e+04 2.47190e+01 4.56846e+01 -9.11752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50298e+04 -1.51270e+04 -1.26109e+05 3.09616e+04 -9.51475e+04 Temperature Pressure (bar) Constr. rmsd 2.96163e+02 2.70253e+01 1.97980e-04 DD step 3290499 load imb.: force 19.8% Step Time Lambda 3290500 65810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12923e+03 1.22336e+04 4.95639e+01 5.61701e+01 -9.10289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45108e+04 -1.51331e+04 -1.25204e+05 3.07931e+04 -9.44111e+04 Temperature Pressure (bar) Constr. rmsd 2.94551e+02 8.23926e+01 1.92685e-04 DD step 3290999 load imb.: force 17.8% Step Time Lambda 3291000 65820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14508e+03 1.22171e+04 3.66406e+01 6.39793e+01 -9.08506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51282e+04 -1.52481e+04 -1.25764e+05 3.13594e+04 -9.44047e+04 Temperature Pressure (bar) Constr. rmsd 2.99968e+02 1.95342e+02 1.89528e-04 DD step 3291499 load imb.: force 20.3% Step Time Lambda 3291500 65830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91202e+03 1.22520e+04 3.81179e+01 5.16685e+01 -9.15044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42844e+04 -1.52361e+04 -1.25771e+05 3.11925e+04 -9.45785e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 -3.04182e+00 1.95507e-04 DD step 3291999 load imb.: force 22.1% Step Time Lambda 3292000 65840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10484e+03 1.23038e+04 2.49578e+01 6.64006e+01 -9.10368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52231e+04 -1.54205e+04 -1.26180e+05 3.16466e+04 -9.45339e+04 Temperature Pressure (bar) Constr. rmsd 3.02715e+02 4.35988e+01 1.92043e-04 DD step 3292499 load imb.: force 20.1% Step Time Lambda 3292500 65850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21949e+03 1.23739e+04 2.35150e+01 4.09922e+01 -9.10603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48344e+04 -1.53670e+04 -1.25604e+05 3.13050e+04 -9.42989e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 -1.23102e+01 1.93045e-04 DD step 3292999 load imb.: force 18.6% Step Time Lambda 3293000 65860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08502e+03 1.22698e+04 2.70197e+01 7.31158e+01 -9.08891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47285e+04 -1.53583e+04 -1.25521e+05 3.19025e+04 -9.36183e+04 Temperature Pressure (bar) Constr. rmsd 3.05163e+02 -6.89879e+00 2.06719e-04 DD step 3293499 load imb.: force 19.0% Step Time Lambda 3293500 65870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17749e+03 1.22597e+04 3.11117e+01 6.50275e+01 -9.11060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53541e+04 -1.52090e+04 -1.26136e+05 3.12928e+04 -9.48430e+04 Temperature Pressure (bar) Constr. rmsd 2.99331e+02 2.36632e+00 1.93519e-04 DD step 3293999 load imb.: force 16.7% Step Time Lambda 3294000 65880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91649e+03 1.22065e+04 4.40990e+01 6.10176e+01 -9.15770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41446e+04 -1.50779e+04 -1.25571e+05 3.13910e+04 -9.41805e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 -2.72277e+01 1.89674e-04 DD step 3294499 load imb.: force 21.4% Step Time Lambda 3294500 65890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05417e+03 1.23583e+04 2.31002e+01 6.64581e+01 -9.13854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42701e+04 -1.53250e+04 -1.25478e+05 3.15983e+04 -9.38800e+04 Temperature Pressure (bar) Constr. rmsd 3.02254e+02 -7.21738e+01 1.86593e-04 DD step 3294999 load imb.: force 22.2% Step Time Lambda 3295000 65900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08001e+03 1.23144e+04 2.11059e+01 6.87919e+01 -9.07416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46826e+04 -1.51338e+04 -1.25074e+05 3.11779e+04 -9.38958e+04 Temperature Pressure (bar) Constr. rmsd 2.98232e+02 -5.41570e+01 1.93315e-04 DD step 3295499 load imb.: force 22.0% Step Time Lambda 3295500 65910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94613e+03 1.24662e+04 2.17691e+01 7.71114e+01 -9.08974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50516e+04 -1.52921e+04 -1.25730e+05 3.15499e+04 -9.41799e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 -6.50635e+00 1.89776e-04 DD step 3295999 load imb.: force 19.6% Step Time Lambda 3296000 65920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20391e+03 1.23614e+04 2.77346e+01 5.35072e+01 -9.09981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45222e+04 -1.53274e+04 -1.25201e+05 3.13701e+04 -9.38311e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 1.11355e+02 2.05358e-04 DD step 3296499 load imb.: force 18.4% Step Time Lambda 3296500 65930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93662e+03 1.22355e+04 3.11902e+01 5.98842e+01 -9.12311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47877e+04 -1.51960e+04 -1.25952e+05 3.18508e+04 -9.41007e+04 Temperature Pressure (bar) Constr. rmsd 3.04669e+02 -8.59119e+00 2.05654e-04 DD step 3296999 load imb.: force 17.5% Step Time Lambda 3297000 65940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13737e+03 1.22244e+04 1.96676e+01 6.40587e+01 -9.09996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46665e+04 -1.51736e+04 -1.25394e+05 3.14053e+04 -9.39888e+04 Temperature Pressure (bar) Constr. rmsd 3.00407e+02 -4.90036e+01 1.91631e-04 DD step 3297499 load imb.: force 18.8% Step Time Lambda 3297500 65950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16473e+03 1.21798e+04 1.51323e+01 6.32025e+01 -9.19216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42216e+04 -1.52074e+04 -1.25928e+05 3.13467e+04 -9.45809e+04 Temperature Pressure (bar) Constr. rmsd 2.99847e+02 -8.42633e+01 1.84956e-04 DD step 3297999 load imb.: force 19.5% Step Time Lambda 3298000 65960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17351e+03 1.23670e+04 2.76588e+01 9.62098e+01 -9.04860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58377e+04 -1.53720e+04 -1.26031e+05 3.12288e+04 -9.48024e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 1.19660e+01 1.91429e-04 DD step 3298499 load imb.: force 16.0% Step Time Lambda 3298500 65970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12449e+03 1.24555e+04 1.93293e+01 6.38850e+01 -9.04446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55428e+04 -1.54445e+04 -1.25769e+05 3.14027e+04 -9.43660e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 1.18599e+02 2.09870e-04 DD step 3298999 load imb.: force 18.3% Step Time Lambda 3299000 65980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12001e+03 1.23812e+04 3.15198e+01 5.72101e+01 -9.12710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47572e+04 -1.53795e+04 -1.25818e+05 3.08023e+04 -9.50154e+04 Temperature Pressure (bar) Constr. rmsd 2.94639e+02 -8.90677e+00 1.99727e-04 DD step 3299499 load imb.: force 19.8% Step Time Lambda 3299500 65990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27260e+03 1.23500e+04 2.70888e+01 6.59170e+01 -9.11888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45438e+04 -1.53860e+04 -1.25403e+05 3.16091e+04 -9.37939e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 -1.06107e+01 2.03672e-04 DD step 3299999 load imb.: force 20.2% Step Time Lambda 3300000 66000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90824e+03 1.23697e+04 2.75959e+01 5.32806e+01 -9.08727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47593e+04 -1.51590e+04 -1.25432e+05 3.14773e+04 -9.39549e+04 Temperature Pressure (bar) Constr. rmsd 3.01096e+02 2.97626e+01 1.95099e-04 DD step 3300499 load imb.: force 23.0% Step Time Lambda 3300500 66010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95544e+03 1.24117e+04 2.58735e+01 6.35786e+01 -9.02543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58401e+04 -1.54918e+04 -1.26130e+05 3.13405e+04 -9.47891e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 -6.10684e+01 1.95952e-04 DD step 3300999 load imb.: force 19.4% Step Time Lambda 3301000 66020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10860e+03 1.23085e+04 3.70500e+01 4.76950e+01 -9.10261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52741e+04 -1.54339e+04 -1.26232e+05 3.14555e+04 -9.47767e+04 Temperature Pressure (bar) Constr. rmsd 3.00887e+02 4.42277e+01 1.96500e-04 DD step 3301499 load imb.: force 22.5% Step Time Lambda 3301500 66030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25212e+03 1.23486e+04 4.10836e+01 5.50678e+01 -9.13198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47932e+04 -1.53985e+04 -1.25815e+05 3.09301e+04 -9.48845e+04 Temperature Pressure (bar) Constr. rmsd 2.95861e+02 1.03124e+01 1.92919e-04 DD step 3301999 load imb.: force 21.8% Step Time Lambda 3302000 66040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05130e+03 1.20849e+04 2.65463e+01 6.29192e+01 -9.10454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46887e+04 -1.52567e+04 -1.25765e+05 3.16695e+04 -9.40957e+04 Temperature Pressure (bar) Constr. rmsd 3.02934e+02 -5.05162e+01 1.98549e-04 DD step 3302499 load imb.: force 21.4% Step Time Lambda 3302500 66050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31869e+03 1.24852e+04 3.63305e+01 4.96326e+01 -9.12835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59906e+04 -1.54795e+04 -1.26864e+05 3.11832e+04 -9.56805e+04 Temperature Pressure (bar) Constr. rmsd 2.98282e+02 -7.05798e+01 1.98766e-04 DD step 3302999 load imb.: force 19.9% Step Time Lambda 3303000 66060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04630e+03 1.22676e+04 3.28958e+01 5.88920e+01 -9.14662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50110e+04 -1.52324e+04 -1.26304e+05 3.13980e+04 -9.49058e+04 Temperature Pressure (bar) Constr. rmsd 3.00337e+02 2.08365e+01 2.01018e-04 DD step 3303499 load imb.: force 20.7% Step Time Lambda 3303500 66070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01509e+03 1.22340e+04 2.62646e+01 7.83629e+01 -9.08438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46408e+04 -1.52162e+04 -1.25347e+05 3.12080e+04 -9.41390e+04 Temperature Pressure (bar) Constr. rmsd 2.98520e+02 -9.90504e+00 2.06095e-04 DD step 3303999 load imb.: force 21.7% Step Time Lambda 3304000 66080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94592e+03 1.21271e+04 3.23193e+01 5.79555e+01 -9.03220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52608e+04 -1.52320e+04 -1.25652e+05 3.15315e+04 -9.41201e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 -2.36684e+01 1.89103e-04 DD step 3304499 load imb.: force 17.7% Step Time Lambda 3304500 66090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15427e+03 1.19991e+04 3.70438e+01 4.96769e+01 -9.09700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40249e+04 -1.52820e+04 -1.25037e+05 3.15377e+04 -9.34992e+04 Temperature Pressure (bar) Constr. rmsd 3.01674e+02 2.98986e+01 1.94596e-04 DD step 3304999 load imb.: force 18.8% Step Time Lambda 3305000 66100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20907e+03 1.20496e+04 2.91165e+01 5.49890e+01 -9.07259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46408e+04 -1.52091e+04 -1.25233e+05 3.16100e+04 -9.36232e+04 Temperature Pressure (bar) Constr. rmsd 3.02365e+02 -1.89433e+01 2.01051e-04 DD step 3305499 load imb.: force 20.0% Step Time Lambda 3305500 66110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11526e+03 1.24124e+04 3.31534e+01 6.37166e+01 -9.14324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50069e+04 -1.53348e+04 -1.26149e+05 3.13160e+04 -9.48334e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 -1.90446e+01 1.96807e-04 DD step 3305999 load imb.: force 20.8% Step Time Lambda 3306000 66120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15956e+03 1.21459e+04 3.32937e+01 6.78480e+01 -9.13120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45846e+04 -1.51770e+04 -1.25667e+05 3.04477e+04 -9.52193e+04 Temperature Pressure (bar) Constr. rmsd 2.91248e+02 -4.49825e+01 1.74461e-04 DD step 3306499 load imb.: force 19.3% Step Time Lambda 3306500 66130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22639e+03 1.22618e+04 4.46972e+01 5.29786e+01 -9.10348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43886e+04 -1.52123e+04 -1.25050e+05 3.10443e+04 -9.40054e+04 Temperature Pressure (bar) Constr. rmsd 2.96954e+02 5.26031e+01 1.90864e-04 DD step 3306999 load imb.: force 19.2% Step Time Lambda 3307000 66140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90663e+03 1.20380e+04 3.85052e+01 6.87197e+01 -9.04368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44867e+04 -1.50029e+04 -1.24875e+05 3.16837e+04 -9.31909e+04 Temperature Pressure (bar) Constr. rmsd 3.03070e+02 -2.64356e+01 2.01140e-04 DD step 3307499 load imb.: force 17.4% Step Time Lambda 3307500 66150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13316e+03 1.22545e+04 4.48505e+01 5.96359e+01 -9.11892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47122e+04 -1.52740e+04 -1.25683e+05 3.11942e+04 -9.44891e+04 Temperature Pressure (bar) Constr. rmsd 2.98387e+02 3.87444e+00 2.05891e-04 DD step 3307999 load imb.: force 17.8% Step Time Lambda 3308000 66160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11747e+03 1.24125e+04 3.61774e+01 6.54249e+01 -9.06839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50915e+04 -1.53449e+04 -1.25489e+05 3.13344e+04 -9.41543e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 -7.55061e+00 1.97523e-04 DD step 3308499 load imb.: force 19.2% Step Time Lambda 3308500 66170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86468e+03 1.23140e+04 2.84565e+01 6.15317e+01 -9.07230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44848e+04 -1.51503e+04 -1.25089e+05 3.10065e+04 -9.40828e+04 Temperature Pressure (bar) Constr. rmsd 2.96592e+02 -4.17490e+01 2.00736e-04 DD step 3308999 load imb.: force 20.9% Step Time Lambda 3309000 66180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19664e+03 1.22253e+04 3.14840e+01 7.06237e+01 -9.11311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46751e+04 -1.52423e+04 -1.25524e+05 3.11376e+04 -9.43869e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 -1.75257e+01 2.02073e-04 DD step 3309499 load imb.: force 22.5% Step Time Lambda 3309500 66190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26272e+03 1.22980e+04 3.99670e+01 6.62809e+01 -9.11256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53085e+04 -1.53480e+04 -1.26115e+05 3.13081e+04 -9.48071e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 -2.26971e+01 1.96217e-04 DD step 3309999 load imb.: force 21.7% Step Time Lambda 3310000 66200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98406e+03 1.22159e+04 3.84801e+01 7.30128e+01 -9.13631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46159e+04 -1.51746e+04 -1.25842e+05 3.15299e+04 -9.43122e+04 Temperature Pressure (bar) Constr. rmsd 3.01599e+02 -4.13282e-01 2.01480e-04 DD step 3310499 load imb.: force 19.3% Step Time Lambda 3310500 66210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12645e+03 1.22788e+04 2.09012e+01 7.45576e+01 -9.04953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55029e+04 -1.52152e+04 -1.25713e+05 3.11248e+04 -9.45878e+04 Temperature Pressure (bar) Constr. rmsd 2.97724e+02 7.72939e+01 1.98458e-04 DD step 3310999 load imb.: force 18.1% Step Time Lambda 3311000 66220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05974e+03 1.22905e+04 3.57601e+01 7.87346e+01 -9.06722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51950e+04 -1.53251e+04 -1.25728e+05 3.16830e+04 -9.40446e+04 Temperature Pressure (bar) Constr. rmsd 3.03063e+02 -4.28778e+01 2.00110e-04 DD step 3311499 load imb.: force 19.3% Step Time Lambda 3311500 66230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05363e+03 1.23787e+04 2.16279e+01 7.48243e+01 -9.09936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51313e+04 -1.51566e+04 -1.25753e+05 3.18039e+04 -9.39489e+04 Temperature Pressure (bar) Constr. rmsd 3.04219e+02 8.34015e+01 2.11413e-04 DD step 3311999 load imb.: force 19.2% Step Time Lambda 3312000 66240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22186e+03 1.22816e+04 3.23123e+01 5.01892e+01 -9.09281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40781e+04 -1.52291e+04 -1.24649e+05 3.19682e+04 -9.26812e+04 Temperature Pressure (bar) Constr. rmsd 3.05791e+02 3.63596e+01 2.04263e-04 DD step 3312499 load imb.: force 22.8% Step Time Lambda 3312500 66250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15956e+03 1.21373e+04 2.07921e+01 4.78188e+01 -9.11591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48073e+04 -1.52004e+04 -1.25801e+05 3.17146e+04 -9.40867e+04 Temperature Pressure (bar) Constr. rmsd 3.03366e+02 -1.72178e+01 1.98933e-04 DD step 3312999 load imb.: force 17.9% Step Time Lambda 3313000 66260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40326e+03 1.19716e+04 3.21916e+01 6.63555e+01 -9.10297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51848e+04 -1.52790e+04 -1.26020e+05 3.13181e+04 -9.47020e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 -4.51442e+01 1.95432e-04 DD step 3313499 load imb.: force 19.2% Step Time Lambda 3313500 66270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24481e+03 1.24613e+04 2.59932e+01 4.46238e+01 -9.14093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46371e+04 -1.52685e+04 -1.25538e+05 3.11743e+04 -9.43638e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 3.16368e+01 1.98213e-04 DD step 3313999 load imb.: force 18.6% Step Time Lambda 3314000 66280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11209e+03 1.21376e+04 2.24922e+01 6.38615e+01 -9.10410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39465e+04 -1.51600e+04 -1.24811e+05 3.13293e+04 -9.34822e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 -8.61424e+01 2.11619e-04 DD step 3314499 load imb.: force 18.6% Step Time Lambda 3314500 66290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14112e+03 1.21362e+04 4.02645e+01 8.62794e+01 -9.12205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47282e+04 -1.52420e+04 -1.25787e+05 3.12456e+04 -9.45411e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 -1.21720e+01 2.01544e-04 DD step 3314999 load imb.: force 20.3% Step Time Lambda 3315000 66300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82457e+03 1.23032e+04 2.76926e+01 6.86044e+01 -9.09602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49496e+04 -1.51064e+04 -1.25792e+05 3.10309e+04 -9.47612e+04 Temperature Pressure (bar) Constr. rmsd 2.96826e+02 6.43965e+01 2.01427e-04 DD step 3315499 load imb.: force 20.1% Step Time Lambda 3315500 66310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91787e+03 1.21681e+04 3.36255e+01 7.09341e+01 -9.12134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45267e+04 -1.52344e+04 -1.25784e+05 3.10098e+04 -9.47741e+04 Temperature Pressure (bar) Constr. rmsd 2.96624e+02 -7.55399e+01 1.92500e-04 DD step 3315999 load imb.: force 19.0% Step Time Lambda 3316000 66320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03998e+03 1.23869e+04 3.89590e+01 5.68236e+01 -9.20150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44978e+04 -1.51753e+04 -1.26165e+05 3.12692e+04 -9.48963e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 -8.25484e+01 1.90717e-04 DD step 3316499 load imb.: force 18.0% Step Time Lambda 3316500 66330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98590e+03 1.21121e+04 4.21851e+01 7.39584e+01 -9.10602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49670e+04 -1.51239e+04 -1.25937e+05 3.13357e+04 -9.46013e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 2.58967e+00 1.92010e-04 DD step 3316999 load imb.: force 18.5% Step Time Lambda 3317000 66340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96118e+03 1.24128e+04 2.13383e+01 6.14227e+01 -9.13368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46473e+04 -1.51338e+04 -1.25661e+05 3.12515e+04 -9.44097e+04 Temperature Pressure (bar) Constr. rmsd 2.98935e+02 -2.94737e+01 2.14471e-04 DD step 3317499 load imb.: force 18.5% Step Time Lambda 3317500 66350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98291e+03 1.23025e+04 2.82599e+01 7.68601e+01 -9.12518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48283e+04 -1.52958e+04 -1.25985e+05 3.16947e+04 -9.42906e+04 Temperature Pressure (bar) Constr. rmsd 3.03175e+02 -2.40644e+00 1.97554e-04 DD step 3317999 load imb.: force 23.3% Step Time Lambda 3318000 66360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15821e+03 1.21366e+04 3.67065e+01 4.58524e+01 -9.12725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43890e+04 -1.51845e+04 -1.25469e+05 3.13094e+04 -9.41593e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 -2.35408e+01 2.00223e-04 DD step 3318499 load imb.: force 17.7% Step Time Lambda 3318500 66370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19912e+03 1.22820e+04 5.35601e+01 6.21780e+01 -9.11810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51141e+04 -1.53609e+04 -1.26059e+05 3.14111e+04 -9.46480e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 -8.07885e+01 1.93529e-04 DD step 3318999 load imb.: force 17.9% Step Time Lambda 3319000 66380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12462e+03 1.20567e+04 2.57769e+01 7.72411e+01 -9.18182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39177e+04 -1.51801e+04 -1.25632e+05 3.13101e+04 -9.43215e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 -3.97144e+01 1.99563e-04 DD step 3319499 load imb.: force 21.5% Step Time Lambda 3319500 66390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09609e+03 1.23142e+04 2.31185e+01 5.38024e+01 -9.09597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48283e+04 -1.53100e+04 -1.25611e+05 3.13789e+04 -9.42319e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 7.86092e+00 1.93438e-04 DD step 3319999 load imb.: force 18.7% Step Time Lambda 3320000 66400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05429e+03 1.22886e+04 2.02411e+01 5.99334e+01 -9.11530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49051e+04 -1.53175e+04 -1.25952e+05 3.13947e+04 -9.45578e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 -1.63794e+01 2.04264e-04 DD step 3320499 load imb.: force 21.5% Step Time Lambda 3320500 66410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14214e+03 1.22473e+04 3.35661e+01 5.54025e+01 -9.12869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42244e+04 -1.53108e+04 -1.25344e+05 3.13410e+04 -9.40027e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 -5.86886e+01 1.95635e-04 DD step 3320999 load imb.: force 20.1% Step Time Lambda 3321000 66420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00104e+03 1.21265e+04 2.72779e+01 6.22058e+01 -9.17943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45409e+04 -1.51163e+04 -1.26234e+05 3.12008e+04 -9.50337e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 -1.37279e+01 1.91454e-04 DD step 3321499 load imb.: force 20.3% Step Time Lambda 3321500 66430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12820e+03 1.22308e+04 2.73283e+01 8.50162e+01 -9.10205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44497e+04 -1.51882e+04 -1.25187e+05 3.11368e+04 -9.40502e+04 Temperature Pressure (bar) Constr. rmsd 2.97839e+02 -4.42051e+01 1.95727e-04 DD step 3321999 load imb.: force 19.8% Step Time Lambda 3322000 66440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03406e+03 1.22600e+04 1.94569e+01 7.15606e+01 -9.09945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51691e+04 -1.52617e+04 -1.26040e+05 3.20060e+04 -9.40343e+04 Temperature Pressure (bar) Constr. rmsd 3.06153e+02 1.77101e+01 2.04541e-04 DD step 3322499 load imb.: force 22.2% Step Time Lambda 3322500 66450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01912e+03 1.24461e+04 2.64578e+01 6.32923e+01 -9.16087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53095e+04 -1.53487e+04 -1.26712e+05 3.12623e+04 -9.54495e+04 Temperature Pressure (bar) Constr. rmsd 2.99039e+02 1.07456e+01 1.98640e-04 DD step 3322999 load imb.: force 21.4% Step Time Lambda 3323000 66460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88691e+03 1.22655e+04 3.83830e+01 7.12556e+01 -9.10654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44793e+04 -1.50962e+04 -1.25379e+05 3.17928e+04 -9.35860e+04 Temperature Pressure (bar) Constr. rmsd 3.04114e+02 -4.04548e+00 2.00492e-04 DD step 3323499 load imb.: force 18.2% Step Time Lambda 3323500 66470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01659e+03 1.22509e+04 3.68658e+01 6.98985e+01 -9.06574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44193e+04 -1.51985e+04 -1.24901e+05 3.12390e+04 -9.36619e+04 Temperature Pressure (bar) Constr. rmsd 2.98816e+02 -4.58449e+01 1.91006e-04 DD step 3323999 load imb.: force 17.8% Step Time Lambda 3324000 66480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10793e+03 1.22954e+04 2.41965e+01 8.57976e+01 -9.13295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41933e+04 -1.51314e+04 -1.25141e+05 3.10706e+04 -9.40702e+04 Temperature Pressure (bar) Constr. rmsd 2.97205e+02 -2.01255e+01 1.98588e-04 DD step 3324499 load imb.: force 18.5% Step Time Lambda 3324500 66490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06019e+03 1.22498e+04 1.71226e+01 5.49771e+01 -9.09998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51109e+04 -1.52610e+04 -1.25990e+05 3.10757e+04 -9.49140e+04 Temperature Pressure (bar) Constr. rmsd 2.97254e+02 -4.21708e+00 1.92142e-04 DD step 3324999 load imb.: force 17.7% Step Time Lambda 3325000 66500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05803e+03 1.22795e+04 2.13386e+01 1.01496e+02 -9.11909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44322e+04 -1.53928e+04 -1.25556e+05 3.17000e+04 -9.38555e+04 Temperature Pressure (bar) Constr. rmsd 3.03226e+02 -1.80551e+01 1.90753e-04 DD step 3325499 load imb.: force 19.4% Step Time Lambda 3325500 66510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11608e+03 1.20428e+04 3.27615e+01 6.27015e+01 -9.15627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50016e+04 -1.51890e+04 -1.26499e+05 3.13088e+04 -9.51902e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 1.69362e+01 2.01673e-04 DD step 3325999 load imb.: force 19.0% Step Time Lambda 3326000 66520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14536e+03 1.24134e+04 3.01233e+01 5.10084e+01 -9.09017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49123e+04 -1.53537e+04 -1.25528e+05 3.13104e+04 -9.42175e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 -6.29188e+01 1.90584e-04 DD step 3326499 load imb.: force 19.2% Step Time Lambda 3326500 66530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08715e+03 1.22941e+04 2.44240e+01 8.31691e+01 -9.14370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50368e+04 -1.53721e+04 -1.26357e+05 3.12118e+04 -9.51453e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 4.75313e+00 2.01159e-04 DD step 3326999 load imb.: force 17.7% Step Time Lambda 3327000 66540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23145e+03 1.22080e+04 1.68974e+01 4.60285e+01 -9.13967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46136e+04 -1.53508e+04 -1.25859e+05 3.12287e+04 -9.46300e+04 Temperature Pressure (bar) Constr. rmsd 2.98718e+02 2.97348e+01 1.96609e-04 DD step 3327499 load imb.: force 18.4% Step Time Lambda 3327500 66550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18322e+03 1.23763e+04 3.92628e+01 7.59972e+01 -9.12206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51183e+04 -1.52879e+04 -1.25952e+05 3.15844e+04 -9.43677e+04 Temperature Pressure (bar) Constr. rmsd 3.02120e+02 -4.62152e+01 2.13307e-04 DD step 3327999 load imb.: force 17.8% Step Time Lambda 3328000 66560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99403e+03 1.24007e+04 2.87283e+01 4.03893e+01 -9.12409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48027e+04 -1.53839e+04 -1.25964e+05 3.16513e+04 -9.43124e+04 Temperature Pressure (bar) Constr. rmsd 3.02760e+02 -2.19929e+01 2.01484e-04 DD step 3328499 load imb.: force 19.7% Step Time Lambda 3328500 66570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95715e+03 1.24050e+04 2.89452e+01 6.89462e+01 -9.08780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52963e+04 -1.53288e+04 -1.26043e+05 3.10375e+04 -9.50056e+04 Temperature Pressure (bar) Constr. rmsd 2.96889e+02 8.95277e+01 1.88800e-04 DD step 3328999 load imb.: force 19.2% Step Time Lambda 3329000 66580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14439e+03 1.24194e+04 4.80037e+01 6.42853e+01 -9.15992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49575e+04 -1.53532e+04 -1.26234e+05 3.14279e+04 -9.48060e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 -1.68622e+01 1.91492e-04 DD step 3329499 load imb.: force 19.7% Step Time Lambda 3329500 66590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14043e+03 1.22614e+04 2.81234e+01 4.10943e+01 -9.13274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50262e+04 -1.52252e+04 -1.26108e+05 3.13566e+04 -9.47512e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 1.86437e+01 1.99072e-04 DD step 3329999 load imb.: force 20.6% Step Time Lambda 3330000 66600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13684e+03 1.22020e+04 1.97504e+01 6.35414e+01 -9.11248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47826e+04 -1.52836e+04 -1.25769e+05 3.13470e+04 -9.44219e+04 Temperature Pressure (bar) Constr. rmsd 2.99850e+02 3.19228e+01 1.89798e-04 DD step 3330499 load imb.: force 18.8% Step Time Lambda 3330500 66610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32243e+03 1.21916e+04 2.61015e+01 4.42976e+01 -9.13458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51587e+04 -1.54421e+04 -1.26362e+05 3.14474e+04 -9.49149e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 2.08320e+00 1.94049e-04 DD step 3330999 load imb.: force 19.2% Step Time Lambda 3331000 66620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00132e+03 1.22942e+04 2.50636e+01 5.29140e+01 -9.10100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53486e+04 -1.54892e+04 -1.26474e+05 3.20030e+04 -9.44714e+04 Temperature Pressure (bar) Constr. rmsd 3.06124e+02 -1.08664e+02 2.02152e-04 DD step 3331499 load imb.: force 18.4% Step Time Lambda 3331500 66630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03104e+03 1.23779e+04 2.77530e+01 5.13255e+01 -9.08124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57170e+04 -1.53793e+04 -1.26421e+05 3.16785e+04 -9.47421e+04 Temperature Pressure (bar) Constr. rmsd 3.03020e+02 9.35634e+01 1.91965e-04 DD step 3331999 load imb.: force 18.8% Step Time Lambda 3332000 66640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86558e+03 1.23847e+04 1.76360e+01 5.84315e+01 -9.12421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51762e+04 -1.52843e+04 -1.26376e+05 3.14086e+04 -9.49675e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 -4.31569e+01 1.90191e-04 DD step 3332499 load imb.: force 17.9% Step Time Lambda 3332500 66650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05928e+03 1.21832e+04 3.66299e+01 5.57858e+01 -9.04451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49784e+04 -1.52122e+04 -1.25301e+05 3.17008e+04 -9.36000e+04 Temperature Pressure (bar) Constr. rmsd 3.03234e+02 6.52644e+01 2.01284e-04 DD step 3332999 load imb.: force 18.5% Step Time Lambda 3333000 66660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91358e+03 1.23191e+04 2.99938e+01 6.74151e+01 -9.13950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42968e+04 -1.51944e+04 -1.25556e+05 3.15579e+04 -9.39981e+04 Temperature Pressure (bar) Constr. rmsd 3.01867e+02 -7.53117e+01 1.91289e-04 DD step 3333499 load imb.: force 18.8% Step Time Lambda 3333500 66670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12089e+03 1.23316e+04 4.33885e+01 5.38328e+01 -9.14884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48058e+04 -1.52632e+04 -1.26008e+05 3.08748e+04 -9.51328e+04 Temperature Pressure (bar) Constr. rmsd 2.95333e+02 8.11974e+01 1.91827e-04 DD step 3333999 load imb.: force 18.2% Step Time Lambda 3334000 66680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09652e+03 1.22841e+04 1.38739e+01 7.68308e+01 -9.09048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48748e+04 -1.52000e+04 -1.25508e+05 3.18508e+04 -9.36574e+04 Temperature Pressure (bar) Constr. rmsd 3.04669e+02 4.80836e+01 2.05892e-04 DD step 3334499 load imb.: force 20.9% Step Time Lambda 3334500 66690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26160e+03 1.23090e+04 2.35648e+01 6.58910e+01 -9.13054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49112e+04 -1.53099e+04 -1.25867e+05 3.15974e+04 -9.42691e+04 Temperature Pressure (bar) Constr. rmsd 3.02245e+02 2.73053e+01 2.09016e-04 DD step 3334999 load imb.: force 17.9% Step Time Lambda 3335000 66700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13138e+03 1.21951e+04 4.22116e+01 6.04327e+01 -9.11681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42242e+04 -1.51856e+04 -1.25149e+05 3.08577e+04 -9.42911e+04 Temperature Pressure (bar) Constr. rmsd 2.95169e+02 2.90112e+01 2.00012e-04 DD step 3335499 load imb.: force 21.1% Step Time Lambda 3335500 66710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02617e+03 1.24757e+04 2.92387e+01 8.01390e+01 -9.10290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47786e+04 -1.53169e+04 -1.25513e+05 3.13472e+04 -9.41660e+04 Temperature Pressure (bar) Constr. rmsd 2.99851e+02 -1.26707e+01 1.91971e-04 DD step 3335999 load imb.: force 19.3% Step Time Lambda 3336000 66720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06596e+03 1.24137e+04 2.96863e+01 7.53192e+01 -9.06866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53494e+04 -1.53265e+04 -1.25778e+05 3.06177e+04 -9.51601e+04 Temperature Pressure (bar) Constr. rmsd 2.92873e+02 7.88679e+01 1.85120e-04 DD step 3336499 load imb.: force 17.7% Step Time Lambda 3336500 66730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14759e+03 1.20945e+04 3.39281e+01 5.98285e+01 -9.06138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44286e+04 -1.51376e+04 -1.24844e+05 3.13908e+04 -9.34534e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 1.21178e+02 1.97149e-04 DD step 3336999 load imb.: force 19.5% Step Time Lambda 3337000 66740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94323e+03 1.21237e+04 3.44508e+01 5.76667e+01 -9.10108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49790e+04 -1.52180e+04 -1.26049e+05 3.15078e+04 -9.45410e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 -3.08926e+01 2.11221e-04 DD step 3337499 load imb.: force 20.3% Step Time Lambda 3337500 66750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02715e+03 1.21459e+04 2.05869e+01 6.59967e+01 -9.12666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45795e+04 -1.52180e+04 -1.25804e+05 3.10517e+04 -9.47528e+04 Temperature Pressure (bar) Constr. rmsd 2.97025e+02 6.64641e+01 2.00477e-04 DD step 3337999 load imb.: force 19.2% Step Time Lambda 3338000 66760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14273e+03 1.20794e+04 3.13930e+01 6.27126e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42437e+04 -1.51143e+04 -1.25141e+05 3.12561e+04 -9.38847e+04 Temperature Pressure (bar) Constr. rmsd 2.98980e+02 -6.01963e+01 2.12829e-04 DD step 3338499 load imb.: force 25.8% Step Time Lambda 3338500 66770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97694e+03 1.21987e+04 2.25397e+01 4.91644e+01 -9.11615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49334e+04 -1.52120e+04 -1.26060e+05 3.15275e+04 -9.45320e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 -3.51351e+01 1.97761e-04 DD step 3338999 load imb.: force 18.2% Step Time Lambda 3339000 66780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95127e+03 1.25084e+04 3.18647e+01 6.56085e+01 -9.12326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53650e+04 -1.52982e+04 -1.26339e+05 3.14225e+04 -9.49161e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -5.59583e+00 2.02903e-04 DD step 3339499 load imb.: force 20.7% Step Time Lambda 3339500 66790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08421e+03 1.24286e+04 2.98169e+01 6.53364e+01 -9.10074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46679e+04 -1.52897e+04 -1.25357e+05 3.14617e+04 -9.38953e+04 Temperature Pressure (bar) Constr. rmsd 3.00947e+02 -7.10027e+01 1.91784e-04 DD step 3339999 load imb.: force 18.0% Step Time Lambda 3340000 66800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06755e+03 1.21663e+04 3.49499e+01 9.65182e+01 -9.12827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45803e+04 -1.51310e+04 -1.25629e+05 3.11458e+04 -9.44828e+04 Temperature Pressure (bar) Constr. rmsd 2.97925e+02 -7.22920e+01 1.94533e-04 DD step 3340499 load imb.: force 18.6% Step Time Lambda 3340500 66810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07974e+03 1.22133e+04 2.44491e+01 7.36862e+01 -9.09082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44813e+04 -1.52121e+04 -1.25210e+05 3.14730e+04 -9.37375e+04 Temperature Pressure (bar) Constr. rmsd 3.01054e+02 3.79216e+00 1.95110e-04 DD step 3340999 load imb.: force 22.7% Step Time Lambda 3341000 66820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09537e+03 1.20882e+04 2.89792e+01 5.66099e+01 -9.11444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49102e+04 -1.52261e+04 -1.26012e+05 3.09758e+04 -9.50358e+04 Temperature Pressure (bar) Constr. rmsd 2.96298e+02 7.66331e+01 1.88568e-04 DD step 3341499 load imb.: force 19.7% Step Time Lambda 3341500 66830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00296e+03 1.22041e+04 3.10408e+01 6.35675e+01 -9.11694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46664e+04 -1.52382e+04 -1.25772e+05 3.14135e+04 -9.43589e+04 Temperature Pressure (bar) Constr. rmsd 3.00486e+02 1.36526e+01 1.94462e-04 DD step 3341999 load imb.: force 18.0% Step Time Lambda 3342000 66840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03224e+03 1.22622e+04 2.40503e+01 5.67241e+01 -9.13455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46705e+04 -1.52214e+04 -1.25862e+05 3.16318e+04 -9.42304e+04 Temperature Pressure (bar) Constr. rmsd 3.02574e+02 -2.51396e+01 1.87410e-04 DD step 3342499 load imb.: force 17.9% Step Time Lambda 3342500 66850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04352e+03 1.21824e+04 2.42753e+01 5.07292e+01 -9.11944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49407e+04 -1.51680e+04 -1.26002e+05 3.14638e+04 -9.45383e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 1.35603e+02 2.03648e-04 DD step 3342999 load imb.: force 20.1% Step Time Lambda 3343000 66860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83404e+03 1.22709e+04 3.38351e+01 6.31793e+01 -9.11344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50338e+04 -1.51541e+04 -1.26120e+05 3.09602e+04 -9.51602e+04 Temperature Pressure (bar) Constr. rmsd 2.96149e+02 2.10257e+01 1.93438e-04 DD step 3343499 load imb.: force 17.7% Step Time Lambda 3343500 66870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98816e+03 1.20797e+04 2.00992e+01 5.97011e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45526e+04 -1.50198e+04 -1.25511e+05 3.12969e+04 -9.42141e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 6.88547e-01 1.95026e-04 DD step 3343999 load imb.: force 18.2% Step Time Lambda 3344000 66880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88274e+03 1.22402e+04 3.49779e+01 7.78853e+01 -9.13542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47723e+04 -1.51645e+04 -1.26055e+05 3.16646e+04 -9.43905e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 -2.36574e+01 1.85444e-04 DD step 3344499 load imb.: force 17.8% Step Time Lambda 3344500 66890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13937e+03 1.19861e+04 3.79807e+01 6.92484e+01 -9.13266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45686e+04 -1.51195e+04 -1.25782e+05 3.17397e+04 -9.40423e+04 Temperature Pressure (bar) Constr. rmsd 3.03605e+02 4.03130e+01 2.07473e-04 DD step 3344999 load imb.: force 17.7% Step Time Lambda 3345000 66900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88963e+03 1.23024e+04 2.78563e+01 7.06053e+01 -9.06243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54566e+04 -1.52603e+04 -1.26051e+05 3.12573e+04 -9.47934e+04 Temperature Pressure (bar) Constr. rmsd 2.98992e+02 7.59818e+01 1.89288e-04 DD step 3345499 load imb.: force 18.1% Step Time Lambda 3345500 66910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06397e+03 1.22195e+04 3.75257e+01 4.80115e+01 -9.08957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48067e+04 -1.52518e+04 -1.25585e+05 3.17120e+04 -9.38732e+04 Temperature Pressure (bar) Constr. rmsd 3.03341e+02 -1.61228e+01 1.83952e-04 DD step 3345999 load imb.: force 19.2% Step Time Lambda 3346000 66920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04993e+03 1.23489e+04 4.13369e+01 6.09362e+01 -9.15274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45663e+04 -1.53158e+04 -1.25908e+05 3.16212e+04 -9.42872e+04 Temperature Pressure (bar) Constr. rmsd 3.02472e+02 1.36640e+01 2.04377e-04 DD step 3346499 load imb.: force 21.3% Step Time Lambda 3346500 66930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02514e+03 1.21849e+04 3.46932e+01 5.76059e+01 -9.06597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49188e+04 -1.51174e+04 -1.25394e+05 3.14268e+04 -9.39668e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 -1.36932e+01 2.02175e-04 DD step 3346999 load imb.: force 22.0% Step Time Lambda 3347000 66940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93786e+03 1.24865e+04 3.23053e+01 5.55462e+01 -9.10613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48944e+04 -1.52356e+04 -1.25679e+05 3.16007e+04 -9.40784e+04 Temperature Pressure (bar) Constr. rmsd 3.02276e+02 1.08676e+01 2.13102e-04 DD step 3347499 load imb.: force 19.2% Step Time Lambda 3347500 66950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01017e+03 1.20791e+04 2.24382e+01 9.42562e+01 -9.07652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41247e+04 -1.50023e+04 -1.24686e+05 3.15195e+04 -9.31668e+04 Temperature Pressure (bar) Constr. rmsd 3.01499e+02 1.99336e+01 1.90171e-04 DD step 3347999 load imb.: force 20.9% Step Time Lambda 3348000 66960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94015e+03 1.22548e+04 3.16667e+01 6.36142e+01 -9.16284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46069e+04 -1.52090e+04 -1.26154e+05 3.11619e+04 -9.49921e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 3.79188e+01 1.97829e-04 DD step 3348499 load imb.: force 19.5% Step Time Lambda 3348500 66970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06730e+03 1.21627e+04 2.86084e+01 6.43241e+01 -9.14225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40834e+04 -1.51566e+04 -1.25340e+05 3.14922e+04 -9.38473e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 -1.10425e+02 2.00109e-04 DD step 3348999 load imb.: force 19.8% Step Time Lambda 3349000 66980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16508e+03 1.23743e+04 3.88226e+01 6.75363e+01 -9.13362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53173e+04 -1.52800e+04 -1.26288e+05 3.18563e+04 -9.44315e+04 Temperature Pressure (bar) Constr. rmsd 3.04721e+02 2.63967e+00 2.06912e-04 DD step 3349499 load imb.: force 17.3% Step Time Lambda 3349500 66990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03272e+03 1.21492e+04 2.90038e+01 6.31757e+01 -9.10055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48499e+04 -1.52174e+04 -1.25799e+05 3.16945e+04 -9.41041e+04 Temperature Pressure (bar) Constr. rmsd 3.03174e+02 -7.54527e+01 1.92068e-04 DD step 3349999 load imb.: force 19.2% Step Time Lambda 3350000 67000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95853e+03 1.22765e+04 1.62266e+01 5.49071e+01 -9.10466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50460e+04 -1.53493e+04 -1.26136e+05 3.10670e+04 -9.50688e+04 Temperature Pressure (bar) Constr. rmsd 2.97171e+02 3.14033e+01 1.89396e-04 DD step 3350499 load imb.: force 19.9% Step Time Lambda 3350500 67010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11382e+03 1.21441e+04 2.33024e+01 8.07683e+01 -9.06666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45161e+04 -1.52529e+04 -1.25074e+05 3.12183e+04 -9.38552e+04 Temperature Pressure (bar) Constr. rmsd 2.98619e+02 5.98342e+01 1.95676e-04 DD step 3350999 load imb.: force 21.1% Step Time Lambda 3351000 67020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00861e+03 1.23293e+04 3.61011e+01 5.37932e+01 -9.09042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50463e+04 -1.53164e+04 -1.25839e+05 3.10128e+04 -9.48264e+04 Temperature Pressure (bar) Constr. rmsd 2.96652e+02 3.89561e+01 1.94894e-04 DD step 3351499 load imb.: force 18.7% Step Time Lambda 3351500 67030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14450e+03 1.23416e+04 1.64807e+01 4.81314e+01 -9.08999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49337e+04 -1.53288e+04 -1.25612e+05 3.13851e+04 -9.42266e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 7.45393e+01 2.00482e-04 DD step 3351999 load imb.: force 21.2% Step Time Lambda 3352000 67040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04212e+03 1.25812e+04 5.07614e+01 6.23836e+01 -9.15250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51513e+04 -1.54995e+04 -1.26439e+05 3.15299e+04 -9.49095e+04 Temperature Pressure (bar) Constr. rmsd 3.01599e+02 4.38558e+01 2.00241e-04 DD step 3352499 load imb.: force 19.5% Step Time Lambda 3352500 67050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30125e+03 1.23172e+04 2.33661e+01 5.28768e+01 -9.12996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48795e+04 -1.52958e+04 -1.25780e+05 3.10089e+04 -9.47713e+04 Temperature Pressure (bar) Constr. rmsd 2.96615e+02 3.60491e+01 1.96959e-04 DD step 3352999 load imb.: force 20.4% Step Time Lambda 3353000 67060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13544e+03 1.22087e+04 2.87070e+01 7.54065e+01 -9.06991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43207e+04 -1.51477e+04 -1.24719e+05 3.10547e+04 -9.36646e+04 Temperature Pressure (bar) Constr. rmsd 2.97053e+02 4.53078e+01 1.95069e-04 DD step 3353499 load imb.: force 20.5% Step Time Lambda 3353500 67070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99939e+03 1.21234e+04 3.41163e+01 6.19338e+01 -9.06604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47555e+04 -1.51852e+04 -1.25382e+05 3.12714e+04 -9.41110e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 2.96095e+00 1.83601e-04 DD step 3353999 load imb.: force 21.9% Step Time Lambda 3354000 67080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12097e+03 1.23302e+04 3.29757e+01 5.21501e+01 -9.13893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47358e+04 -1.52268e+04 -1.25816e+05 3.14907e+04 -9.43250e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 7.09739e+01 1.91888e-04 DD step 3354499 load imb.: force 18.2% Step Time Lambda 3354500 67090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03383e+03 1.21275e+04 2.53368e+01 4.74361e+01 -9.10791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44014e+04 -1.52671e+04 -1.25513e+05 3.14571e+04 -9.40564e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 2.55172e+01 2.02095e-04 DD step 3354999 load imb.: force 19.1% Step Time Lambda 3355000 67100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04007e+03 1.25076e+04 2.88209e+01 6.98679e+01 -9.10386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54326e+04 -1.54795e+04 -1.26304e+05 3.13495e+04 -9.49548e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 -7.58505e+00 1.92864e-04 DD step 3355499 load imb.: force 18.9% Step Time Lambda 3355500 67110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17683e+03 1.23274e+04 2.74001e+01 8.05251e+01 -9.11110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50892e+04 -1.53237e+04 -1.25912e+05 3.14132e+04 -9.44984e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 -7.64112e+01 1.81976e-04 DD step 3355999 load imb.: force 21.7% Step Time Lambda 3356000 67120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16727e+03 1.23896e+04 1.58504e+01 5.84812e+01 -9.10555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49747e+04 -1.53506e+04 -1.25750e+05 3.13061e+04 -9.44435e+04 Temperature Pressure (bar) Constr. rmsd 2.99458e+02 -6.48174e+01 1.93124e-04 DD step 3356499 load imb.: force 18.2% Step Time Lambda 3356500 67130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87556e+03 1.22103e+04 2.37947e+01 6.66561e+01 -9.09767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46586e+04 -1.50492e+04 -1.25508e+05 3.12952e+04 -9.42130e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 4.25948e+00 1.84212e-04 DD step 3356999 load imb.: force 19.9% Step Time Lambda 3357000 67140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96898e+03 1.24672e+04 3.61540e+01 7.58120e+01 -9.01942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52265e+04 -1.52587e+04 -1.25131e+05 3.13826e+04 -9.37487e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 5.43547e+01 2.04788e-04 DD step 3357499 load imb.: force 17.1% Step Time Lambda 3357500 67150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00800e+03 1.25427e+04 3.57314e+01 4.99039e+01 -9.08769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51858e+04 -1.53342e+04 -1.25761e+05 3.13949e+04 -9.43657e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 1.19605e+01 1.94189e-04 DD step 3357999 load imb.: force 21.2% Step Time Lambda 3358000 67160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03005e+03 1.22143e+04 3.12293e+01 6.64356e+01 -9.12455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37447e+04 -1.50880e+04 -1.24736e+05 3.11740e+04 -9.35622e+04 Temperature Pressure (bar) Constr. rmsd 2.98195e+02 1.48946e+00 1.98120e-04 DD step 3358499 load imb.: force 20.1% Step Time Lambda 3358500 67170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09996e+03 1.22067e+04 1.75863e+01 6.11485e+01 -9.10190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44095e+04 -1.51423e+04 -1.25185e+05 3.14552e+04 -9.37303e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 -3.11010e+00 2.15373e-04 DD step 3358999 load imb.: force 19.2% Step Time Lambda 3359000 67180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17141e+03 1.21872e+04 4.51575e+01 6.31510e+01 -9.07300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50551e+04 -1.52304e+04 -1.25549e+05 3.15385e+04 -9.40100e+04 Temperature Pressure (bar) Constr. rmsd 3.01682e+02 3.44530e+01 2.00205e-04 DD step 3359499 load imb.: force 20.8% Step Time Lambda 3359500 67190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99335e+03 1.21603e+04 2.78653e+01 7.12676e+01 -9.10294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42138e+04 -1.51956e+04 -1.25186e+05 3.15577e+04 -9.36284e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 3.59010e+01 2.00269e-04 DD step 3359999 load imb.: force 21.9% Step Time Lambda 3360000 67200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06062e+03 1.23647e+04 2.63919e+01 6.68548e+01 -9.06164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49925e+04 -1.51766e+04 -1.25267e+05 3.18973e+04 -9.33697e+04 Temperature Pressure (bar) Constr. rmsd 3.05113e+02 1.15405e+01 1.79341e-04 DD step 3360499 load imb.: force 24.0% Step Time Lambda 3360500 67210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00551e+03 1.22940e+04 3.94015e+01 4.89462e+01 -9.12850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46013e+04 -1.50915e+04 -1.25590e+05 3.11973e+04 -9.43927e+04 Temperature Pressure (bar) Constr. rmsd 2.98417e+02 3.63126e+01 1.88848e-04 DD step 3360999 load imb.: force 19.5% Step Time Lambda 3361000 67220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07787e+03 1.24394e+04 3.90390e+01 4.64426e+01 -9.11400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54891e+04 -1.53753e+04 -1.26402e+05 3.13260e+04 -9.50757e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 -2.17496e+01 2.01974e-04 DD step 3361499 load imb.: force 19.2% Step Time Lambda 3361500 67230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95306e+03 1.23067e+04 3.78641e+01 8.40009e+01 -9.08637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48444e+04 -1.53947e+04 -1.25721e+05 3.13879e+04 -9.43333e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 -4.33122e+01 1.87608e-04 DD step 3361999 load imb.: force 20.5% Step Time Lambda 3362000 67240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08060e+03 1.24520e+04 3.35888e+01 7.14374e+01 -9.11592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49838e+04 -1.53188e+04 -1.25824e+05 3.15620e+04 -9.42622e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 2.35184e+00 2.07474e-04 DD step 3362499 load imb.: force 17.4% Step Time Lambda 3362500 67250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03587e+03 1.22569e+04 3.48520e+01 4.26815e+01 -9.15325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50052e+04 -1.52613e+04 -1.26429e+05 3.16907e+04 -9.47381e+04 Temperature Pressure (bar) Constr. rmsd 3.03137e+02 4.52527e+01 1.94570e-04 DD step 3362999 load imb.: force 22.5% Step Time Lambda 3363000 67260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99717e+03 1.22441e+04 3.32945e+01 6.23479e+01 -9.10607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49807e+04 -1.52115e+04 -1.25916e+05 3.12042e+04 -9.47118e+04 Temperature Pressure (bar) Constr. rmsd 2.98484e+02 5.41213e+01 1.88072e-04 DD step 3363499 load imb.: force 19.6% Step Time Lambda 3363500 67270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03790e+03 1.22673e+04 4.52230e+01 4.51849e+01 -9.08031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46037e+04 -1.52103e+04 -1.25221e+05 3.14881e+04 -9.37333e+04 Temperature Pressure (bar) Constr. rmsd 3.01199e+02 -2.64870e+00 2.02712e-04 DD step 3363999 load imb.: force 18.9% Step Time Lambda 3364000 67280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90147e+03 1.22557e+04 2.55018e+01 7.20400e+01 -9.08774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43711e+04 -1.51905e+04 -1.25184e+05 3.16771e+04 -9.35072e+04 Temperature Pressure (bar) Constr. rmsd 3.03007e+02 -4.43954e+01 1.89628e-04 DD step 3364499 load imb.: force 17.7% Step Time Lambda 3364500 67290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07220e+03 1.22210e+04 3.13918e+01 6.91415e+01 -9.15547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42566e+04 -1.52072e+04 -1.25625e+05 3.16250e+04 -9.39998e+04 Temperature Pressure (bar) Constr. rmsd 3.02509e+02 5.51782e+01 1.95742e-04 DD step 3364999 load imb.: force 19.3% Step Time Lambda 3365000 67300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02569e+03 1.23795e+04 2.34346e+01 6.87888e+01 -9.08766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48001e+04 -1.53354e+04 -1.25515e+05 3.12109e+04 -9.43038e+04 Temperature Pressure (bar) Constr. rmsd 2.98547e+02 -7.08947e+01 1.94568e-04 DD step 3365499 load imb.: force 19.0% Step Time Lambda 3365500 67310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06634e+03 1.22453e+04 6.49842e+01 5.29892e+01 -9.07320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53436e+04 -1.53088e+04 -1.25955e+05 3.16288e+04 -9.43260e+04 Temperature Pressure (bar) Constr. rmsd 3.02545e+02 4.88619e+01 2.03357e-04 DD step 3365999 load imb.: force 22.6% Step Time Lambda 3366000 67320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93450e+03 1.24820e+04 2.34417e+01 6.26419e+01 -9.11918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48575e+04 -1.53318e+04 -1.25878e+05 3.10659e+04 -9.48125e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 -1.31085e+02 1.97962e-04 DD step 3366499 load imb.: force 17.9% Step Time Lambda 3366500 67330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15962e+03 1.23029e+04 2.62531e+01 6.97502e+01 -9.13990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45983e+04 -1.53460e+04 -1.25785e+05 3.08069e+04 -9.49778e+04 Temperature Pressure (bar) Constr. rmsd 2.94683e+02 3.36224e+01 1.86364e-04 DD step 3366999 load imb.: force 16.9% Step Time Lambda 3367000 67340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06546e+03 1.21258e+04 2.83225e+01 6.50182e+01 -9.15860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48375e+04 -1.52237e+04 -1.26363e+05 3.11298e+04 -9.52329e+04 Temperature Pressure (bar) Constr. rmsd 2.97771e+02 3.09390e+01 1.96314e-04 DD step 3367499 load imb.: force 19.6% Step Time Lambda 3367500 67350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18992e+03 1.23185e+04 2.55870e+01 6.58449e+01 -9.13542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43299e+04 -1.52969e+04 -1.25381e+05 3.13570e+04 -9.40240e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 -3.44044e+01 1.88429e-04 DD step 3367999 load imb.: force 18.7% Step Time Lambda 3368000 67360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06323e+03 1.21303e+04 2.63096e+01 4.85786e+01 -9.08195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43010e+04 -1.51323e+04 -1.24984e+05 3.16855e+04 -9.32988e+04 Temperature Pressure (bar) Constr. rmsd 3.03087e+02 -3.25452e+01 2.02490e-04 DD step 3368499 load imb.: force 21.5% Step Time Lambda 3368500 67370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05603e+03 1.24874e+04 3.46215e+01 7.38559e+01 -9.15856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49294e+04 -1.52654e+04 -1.26128e+05 3.15332e+04 -9.45953e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 8.55185e+00 2.12408e-04 DD step 3368999 load imb.: force 23.6% Step Time Lambda 3369000 67380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15646e+03 1.23316e+04 2.58584e+01 7.30674e+01 -9.05506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53564e+04 -1.52627e+04 -1.25583e+05 3.12484e+04 -9.43343e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 1.15324e+02 1.82326e-04 DD step 3369499 load imb.: force 21.7% Step Time Lambda 3369500 67390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89382e+03 1.24251e+04 2.97699e+01 5.67758e+01 -9.10743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52410e+04 -1.52611e+04 -1.26171e+05 3.13223e+04 -9.48486e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 -6.26337e+01 1.94971e-04 DD step 3369999 load imb.: force 19.4% Step Time Lambda 3370000 67400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01996e+03 1.23586e+04 2.97482e+01 5.61952e+01 -9.13811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49294e+04 -1.52734e+04 -1.26119e+05 3.13134e+04 -9.48060e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 -4.45174e+01 2.01563e-04 DD step 3370499 load imb.: force 19.6% Step Time Lambda 3370500 67410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17138e+03 1.20801e+04 2.70242e+01 8.20266e+01 -9.08656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43009e+04 -1.52643e+04 -1.25070e+05 3.18403e+04 -9.32300e+04 Temperature Pressure (bar) Constr. rmsd 3.04568e+02 -5.38213e+00 2.00587e-04 DD step 3370999 load imb.: force 18.0% Step Time Lambda 3371000 67420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16848e+03 1.23369e+04 3.91923e+01 8.84426e+01 -9.14030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43832e+04 -1.53059e+04 -1.25459e+05 3.19156e+04 -9.35435e+04 Temperature Pressure (bar) Constr. rmsd 3.05288e+02 -5.11647e+01 2.04118e-04 DD step 3371499 load imb.: force 23.4% Step Time Lambda 3371500 67430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81143e+03 1.23817e+04 2.97897e+01 5.79419e+01 -9.16247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47074e+04 -1.51125e+04 -1.26164e+05 3.19660e+04 -9.41977e+04 Temperature Pressure (bar) Constr. rmsd 3.05770e+02 -2.70093e+01 2.02353e-04 DD step 3371999 load imb.: force 21.9% Step Time Lambda 3372000 67440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17353e+03 1.24268e+04 3.39890e+01 7.69361e+01 -9.10766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49552e+04 -1.53553e+04 -1.25676e+05 3.12931e+04 -9.43828e+04 Temperature Pressure (bar) Constr. rmsd 2.99334e+02 5.28167e+01 2.00600e-04 DD step 3372499 load imb.: force 18.9% Step Time Lambda 3372500 67450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10803e+03 1.24203e+04 5.68211e+01 6.79520e+01 -9.06294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54730e+04 -1.53809e+04 -1.25830e+05 3.14369e+04 -9.43933e+04 Temperature Pressure (bar) Constr. rmsd 3.00709e+02 2.28009e+01 2.04077e-04 DD step 3372999 load imb.: force 20.2% Step Time Lambda 3373000 67460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25977e+03 1.22390e+04 4.07339e+01 4.96428e+01 -9.07696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52952e+04 -1.52166e+04 -1.25692e+05 3.13566e+04 -9.43357e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 -1.00337e+01 1.97964e-04 DD step 3373499 load imb.: force 21.6% Step Time Lambda 3373500 67470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82985e+03 1.21802e+04 3.93432e+01 4.21724e+01 -9.12262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47533e+04 -1.53194e+04 -1.26207e+05 3.13191e+04 -9.48884e+04 Temperature Pressure (bar) Constr. rmsd 2.99582e+02 9.68824e+00 1.93738e-04 DD step 3373999 load imb.: force 16.9% Step Time Lambda 3374000 67480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06371e+03 1.23587e+04 2.98685e+01 8.27671e+01 -9.04199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48353e+04 -1.52935e+04 -1.25014e+05 3.14668e+04 -9.35469e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 1.13242e+01 1.98667e-04 DD step 3374499 load imb.: force 20.3% Step Time Lambda 3374500 67490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00249e+03 1.21466e+04 2.98659e+01 6.85212e+01 -9.09683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45541e+04 -1.51677e+04 -1.25443e+05 3.18437e+04 -9.35989e+04 Temperature Pressure (bar) Constr. rmsd 3.04600e+02 1.96313e+01 1.95802e-04 DD step 3374999 load imb.: force 20.4% Step Time Lambda 3375000 67500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16150e+03 1.24310e+04 2.84548e+01 6.33348e+01 -9.09698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48640e+04 -1.52920e+04 -1.25441e+05 3.14977e+04 -9.39438e+04 Temperature Pressure (bar) Constr. rmsd 3.01291e+02 4.33578e+01 1.88359e-04 DD step 3375499 load imb.: force 18.2% Step Time Lambda 3375500 67510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81530e+03 1.24750e+04 3.20449e+01 6.11382e+01 -9.10328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52877e+04 -1.50764e+04 -1.26013e+05 3.20021e+04 -9.40113e+04 Temperature Pressure (bar) Constr. rmsd 3.06116e+02 5.30640e+01 2.02147e-04 DD step 3375999 load imb.: force 18.8% Step Time Lambda 3376000 67520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00337e+03 1.22174e+04 2.95399e+01 7.30895e+01 -9.12321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49893e+04 -1.51951e+04 -1.26093e+05 3.11343e+04 -9.49587e+04 Temperature Pressure (bar) Constr. rmsd 2.97815e+02 1.29125e+01 1.96412e-04 DD step 3376499 load imb.: force 19.8% Step Time Lambda 3376500 67530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20083e+03 1.22323e+04 3.55630e+01 6.55869e+01 -9.10313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49320e+04 -1.51836e+04 -1.25613e+05 3.17983e+04 -9.38143e+04 Temperature Pressure (bar) Constr. rmsd 3.04166e+02 9.62201e+00 1.90054e-04 DD step 3376999 load imb.: force 21.0% Step Time Lambda 3377000 67540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03875e+03 1.24701e+04 5.54730e+01 5.99523e+01 -9.06848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57916e+04 -1.53675e+04 -1.26220e+05 3.12848e+04 -9.49348e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 8.03174e+01 1.97388e-04 DD step 3377499 load imb.: force 16.9% Step Time Lambda 3377500 67550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85901e+03 1.25193e+04 4.40641e+01 7.15513e+01 -9.10029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50142e+04 -1.52790e+04 -1.25802e+05 3.12901e+04 -9.45121e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 -8.88521e+01 1.88157e-04 DD step 3377999 load imb.: force 18.0% Step Time Lambda 3378000 67560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03625e+03 1.22358e+04 2.35271e+01 8.20978e+01 -9.10777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47707e+04 -1.52993e+04 -1.25770e+05 3.12585e+04 -9.45115e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 -4.13463e+01 1.94524e-04 DD step 3378499 load imb.: force 17.4% Step Time Lambda 3378500 67570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04196e+03 1.22364e+04 3.97805e+01 6.11029e+01 -9.11002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46552e+04 -1.53540e+04 -1.25730e+05 3.11176e+04 -9.46127e+04 Temperature Pressure (bar) Constr. rmsd 2.97655e+02 -1.47025e+01 2.04700e-04 DD step 3378999 load imb.: force 21.9% Step Time Lambda 3379000 67580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16602e+03 1.22879e+04 2.81414e+01 7.11986e+01 -9.12044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52940e+04 -1.54863e+04 -1.26431e+05 3.13696e+04 -9.50619e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 -1.58733e+00 1.83366e-04 DD step 3379499 load imb.: force 18.6% Step Time Lambda 3379500 67590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89736e+03 1.25865e+04 3.95384e+01 8.64897e+01 -9.11740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49183e+04 -1.52540e+04 -1.25736e+05 3.13321e+04 -9.44043e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 -6.35966e+00 2.03205e-04 DD step 3379999 load imb.: force 18.7% Step Time Lambda 3380000 67600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08359e+03 1.22872e+04 4.48729e+01 6.21076e+01 -9.10425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46031e+04 -1.52155e+04 -1.25383e+05 3.14482e+04 -9.39352e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 -2.33167e+01 1.97129e-04 DD step 3380499 load imb.: force 18.6% Step Time Lambda 3380500 67610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01015e+03 1.23030e+04 2.53980e+01 5.42641e+01 -9.13230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42173e+04 -1.52374e+04 -1.25385e+05 3.15197e+04 -9.38652e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 -4.57378e+01 1.95113e-04 DD step 3380999 load imb.: force 19.7% Step Time Lambda 3381000 67620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85641e+03 1.23023e+04 2.70474e+01 8.31619e+01 -9.05455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47719e+04 -1.51954e+04 -1.25244e+05 3.19867e+04 -9.32571e+04 Temperature Pressure (bar) Constr. rmsd 3.05968e+02 1.50527e+01 2.01074e-04 DD step 3381499 load imb.: force 19.3% Step Time Lambda 3381500 67630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16160e+03 1.22286e+04 4.19874e+01 5.05655e+01 -9.09264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46321e+04 -1.52707e+04 -1.25346e+05 3.16982e+04 -9.36482e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 -4.86484e+01 1.92751e-04 DD step 3381999 load imb.: force 20.5% Step Time Lambda 3382000 67640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13231e+03 1.20242e+04 3.51618e+01 7.90943e+01 -9.05846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46024e+04 -1.50860e+04 -1.25002e+05 3.16172e+04 -9.33850e+04 Temperature Pressure (bar) Constr. rmsd 3.02434e+02 7.39249e+01 2.05561e-04 DD step 3382499 load imb.: force 20.3% Step Time Lambda 3382500 67650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24282e+03 1.22010e+04 4.30009e+01 6.95832e+01 -9.07899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52667e+04 -1.53647e+04 -1.25865e+05 3.14254e+04 -9.44395e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 2.50737e+01 2.01793e-04 DD step 3382999 load imb.: force 20.5% Step Time Lambda 3383000 67660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08702e+03 1.20505e+04 3.18565e+01 5.93705e+01 -9.12409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43682e+04 -1.50428e+04 -1.25423e+05 3.15680e+04 -9.38551e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 6.27602e+01 2.14039e-04 DD step 3383499 load imb.: force 20.8% Step Time Lambda 3383500 67670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22693e+03 1.24208e+04 3.57020e+01 6.44991e+01 -9.14542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49011e+04 -1.53042e+04 -1.25912e+05 3.13987e+04 -9.45128e+04 Temperature Pressure (bar) Constr. rmsd 3.00344e+02 5.28524e+00 1.96118e-04 DD step 3383999 load imb.: force 21.8% Step Time Lambda 3384000 67680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09573e+03 1.22020e+04 4.18125e+01 6.87756e+01 -9.13038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48231e+04 -1.52833e+04 -1.26002e+05 3.11745e+04 -9.48274e+04 Temperature Pressure (bar) Constr. rmsd 2.98199e+02 2.45680e+01 1.97639e-04 DD step 3384499 load imb.: force 17.2% Step Time Lambda 3384500 67690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29151e+03 1.21374e+04 3.78533e+01 7.83911e+01 -9.14532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40203e+04 -1.51749e+04 -1.25103e+05 3.11080e+04 -9.39952e+04 Temperature Pressure (bar) Constr. rmsd 2.97563e+02 2.67989e+01 1.99566e-04 DD step 3384999 load imb.: force 19.8% Step Time Lambda 3385000 67700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93657e+03 1.21507e+04 2.82513e+01 5.45350e+01 -9.08086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45060e+04 -1.51804e+04 -1.25325e+05 3.11912e+04 -9.41338e+04 Temperature Pressure (bar) Constr. rmsd 2.98359e+02 -6.16359e+01 1.91282e-04 DD step 3385499 load imb.: force 18.8% Step Time Lambda 3385500 67710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94723e+03 1.23632e+04 2.92674e+01 7.33511e+01 -9.03832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49138e+04 -1.52632e+04 -1.25147e+05 3.13676e+04 -9.37796e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 2.04601e-01 1.89718e-04 DD step 3385999 load imb.: force 19.0% Step Time Lambda 3386000 67720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79331e+03 1.24990e+04 3.88021e+01 7.23440e+01 -9.06699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50867e+04 -1.51874e+04 -1.25540e+05 3.10385e+04 -9.45020e+04 Temperature Pressure (bar) Constr. rmsd 2.96898e+02 -6.03986e+01 1.97494e-04 DD step 3386499 load imb.: force 21.2% Step Time Lambda 3386500 67730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10033e+03 1.22588e+04 2.31015e+01 6.69940e+01 -9.11839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45582e+04 -1.52683e+04 -1.25561e+05 3.11080e+04 -9.44530e+04 Temperature Pressure (bar) Constr. rmsd 2.97564e+02 -1.74252e+01 1.89070e-04 DD step 3386999 load imb.: force 19.9% Step Time Lambda 3387000 67740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09489e+03 1.24928e+04 2.36815e+01 8.70323e+01 -9.07761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55076e+04 -1.53513e+04 -1.25937e+05 3.09178e+04 -9.50188e+04 Temperature Pressure (bar) Constr. rmsd 2.95743e+02 -2.28934e+01 1.85518e-04 DD step 3387499 load imb.: force 17.6% Step Time Lambda 3387500 67750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07869e+03 1.25041e+04 3.41315e+01 6.45996e+01 -9.08019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53037e+04 -1.53529e+04 -1.25777e+05 3.14544e+04 -9.43226e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 9.34828e+00 1.97025e-04 DD step 3387999 load imb.: force 20.3% Step Time Lambda 3388000 67760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98102e+03 1.22815e+04 3.77192e+01 6.82260e+01 -9.11992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47753e+04 -1.52667e+04 -1.25873e+05 3.20285e+04 -9.38442e+04 Temperature Pressure (bar) Constr. rmsd 3.06368e+02 -4.36360e+01 1.97138e-04 DD step 3388499 load imb.: force 22.0% Step Time Lambda 3388500 67770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09206e+03 1.23762e+04 3.31204e+01 7.06996e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47925e+04 -1.54306e+04 -1.25870e+05 3.10878e+04 -9.47819e+04 Temperature Pressure (bar) Constr. rmsd 2.97370e+02 -2.55344e+01 1.88528e-04 DD step 3388999 load imb.: force 21.4% Step Time Lambda 3389000 67780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05764e+03 1.23057e+04 3.19638e+01 5.09953e+01 -9.07632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49804e+04 -1.53842e+04 -1.25682e+05 3.11078e+04 -9.45738e+04 Temperature Pressure (bar) Constr. rmsd 2.97561e+02 -7.00169e+01 1.99326e-04 DD step 3389499 load imb.: force 19.3% Step Time Lambda 3389500 67790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24208e+03 1.22784e+04 2.78349e+01 6.95292e+01 -9.18343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47439e+04 -1.52303e+04 -1.26191e+05 3.15846e+04 -9.46061e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 -6.55235e+01 2.15031e-04 DD step 3389999 load imb.: force 23.3% Step Time Lambda 3390000 67800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14840e+03 1.24310e+04 4.61958e+01 7.92654e+01 -9.11757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47335e+04 -1.53641e+04 -1.25568e+05 3.11603e+04 -9.44082e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 -8.36513e+00 1.96370e-04 DD step 3390499 load imb.: force 19.7% Step Time Lambda 3390500 67810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16253e+03 1.22437e+04 4.44587e+01 7.19070e+01 -9.10834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43176e+04 -1.52940e+04 -1.25172e+05 3.09807e+04 -9.41917e+04 Temperature Pressure (bar) Constr. rmsd 2.96346e+02 -5.82487e+01 1.89773e-04 DD step 3390999 load imb.: force 19.2% Step Time Lambda 3391000 67820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00392e+03 1.21823e+04 5.18812e+01 7.16095e+01 -9.10802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46985e+04 -1.52364e+04 -1.25705e+05 3.09418e+04 -9.47636e+04 Temperature Pressure (bar) Constr. rmsd 2.95973e+02 -4.23791e+01 1.88064e-04 DD step 3391499 load imb.: force 18.0% Step Time Lambda 3391500 67830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20124e+03 1.24705e+04 3.01145e+01 5.97489e+01 -9.11356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50519e+04 -1.54061e+04 -1.25832e+05 3.19137e+04 -9.39184e+04 Temperature Pressure (bar) Constr. rmsd 3.05270e+02 5.28812e+01 1.92725e-04 DD step 3391999 load imb.: force 17.9% Step Time Lambda 3392000 67840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12163e+03 1.22449e+04 2.70415e+01 7.70827e+01 -9.12902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42581e+04 -1.51407e+04 -1.25218e+05 3.10920e+04 -9.41264e+04 Temperature Pressure (bar) Constr. rmsd 2.97410e+02 -6.36788e+01 2.02855e-04 DD step 3392499 load imb.: force 20.3% Step Time Lambda 3392500 67850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88006e+03 1.19289e+04 2.31762e+01 4.00954e+01 -9.11309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47503e+04 -1.51698e+04 -1.26179e+05 3.15317e+04 -9.46472e+04 Temperature Pressure (bar) Constr. rmsd 3.01616e+02 -1.72884e+01 1.90725e-04 DD step 3392999 load imb.: force 20.1% Step Time Lambda 3393000 67860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84213e+03 1.22694e+04 3.31411e+01 7.68957e+01 -9.09139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49545e+04 -1.52871e+04 -1.25934e+05 3.16999e+04 -9.42339e+04 Temperature Pressure (bar) Constr. rmsd 3.03225e+02 5.78231e+01 2.09183e-04 DD step 3393499 load imb.: force 20.5% Step Time Lambda 3393500 67870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07401e+03 1.21799e+04 4.27668e+01 4.60535e+01 -9.18478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44975e+04 -1.52025e+04 -1.26205e+05 3.11273e+04 -9.50778e+04 Temperature Pressure (bar) Constr. rmsd 2.97748e+02 1.95316e-01 1.97526e-04 DD step 3393999 load imb.: force 22.0% Step Time Lambda 3394000 67880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85779e+03 1.22753e+04 4.14515e+01 5.43003e+01 -9.13921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50169e+04 -1.51213e+04 -1.26301e+05 3.11743e+04 -9.51272e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 1.12456e+01 2.04897e-04 DD step 3394499 load imb.: force 16.4% Step Time Lambda 3394500 67890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90075e+03 1.24693e+04 2.33098e+01 7.29576e+01 -9.12440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50400e+04 -1.53598e+04 -1.26177e+05 3.15280e+04 -9.46494e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 -2.20041e+01 2.03193e-04 DD step 3394999 load imb.: force 21.3% Step Time Lambda 3395000 67900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04865e+03 1.22725e+04 3.66949e+01 8.09352e+01 -9.05332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47560e+04 -1.53301e+04 -1.25181e+05 3.14184e+04 -9.37622e+04 Temperature Pressure (bar) Constr. rmsd 3.00532e+02 -6.31715e+01 1.97739e-04 DD step 3395499 load imb.: force 22.7% Step Time Lambda 3395500 67910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12826e+03 1.22533e+04 3.90921e+01 9.51137e+01 -9.11638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50257e+04 -1.53403e+04 -1.26014e+05 3.14696e+04 -9.45445e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 3.30932e+01 2.04716e-04 DD step 3395999 load imb.: force 17.5% Step Time Lambda 3396000 67920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97672e+03 1.21546e+04 2.93974e+01 6.52221e+01 -9.09144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48444e+04 -1.53005e+04 -1.25833e+05 3.15909e+04 -9.42423e+04 Temperature Pressure (bar) Constr. rmsd 3.02182e+02 -5.98769e+01 1.90565e-04 DD step 3396499 load imb.: force 18.9% Step Time Lambda 3396500 67930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94376e+03 1.21197e+04 4.69660e+01 6.00466e+01 -9.07884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47563e+04 -1.51287e+04 -1.25503e+05 3.12623e+04 -9.42407e+04 Temperature Pressure (bar) Constr. rmsd 2.99039e+02 -1.65812e+01 1.94572e-04 DD step 3396999 load imb.: force 20.8% Step Time Lambda 3397000 67940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12683e+03 1.22585e+04 2.09378e+01 5.08174e+01 -9.10952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54790e+04 -1.53035e+04 -1.26421e+05 3.13090e+04 -9.51117e+04 Temperature Pressure (bar) Constr. rmsd 2.99486e+02 4.66553e+01 1.95434e-04 DD step 3397499 load imb.: force 19.1% Step Time Lambda 3397500 67950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16693e+03 1.23955e+04 3.06434e+01 4.42106e+01 -9.07539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51148e+04 -1.53099e+04 -1.25541e+05 3.17261e+04 -9.38152e+04 Temperature Pressure (bar) Constr. rmsd 3.03476e+02 -4.35515e+01 2.00565e-04 DD step 3397999 load imb.: force 22.0% Step Time Lambda 3398000 67960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93168e+03 1.21704e+04 3.86145e+01 6.06158e+01 -9.10087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48367e+04 -1.51865e+04 -1.25831e+05 3.16200e+04 -9.42107e+04 Temperature Pressure (bar) Constr. rmsd 3.02461e+02 2.18947e+01 1.98421e-04 DD step 3398499 load imb.: force 18.6% Step Time Lambda 3398500 67970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02477e+03 1.22575e+04 3.27113e+01 6.54809e+01 -9.16072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50752e+04 -1.52849e+04 -1.26587e+05 3.09675e+04 -9.56194e+04 Temperature Pressure (bar) Constr. rmsd 2.96219e+02 -5.54883e+01 2.03709e-04 DD step 3398999 load imb.: force 19.6% Step Time Lambda 3399000 67980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97944e+03 1.25962e+04 2.63555e+01 6.40370e+01 -9.11823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49215e+04 -1.54809e+04 -1.25919e+05 3.17618e+04 -9.41569e+04 Temperature Pressure (bar) Constr. rmsd 3.03817e+02 -2.13025e+01 2.07772e-04 DD step 3399499 load imb.: force 19.3% Step Time Lambda 3399500 67990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11838e+03 1.23556e+04 4.23367e+01 6.10384e+01 -9.11873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51436e+04 -1.53051e+04 -1.26059e+05 3.11732e+04 -9.48854e+04 Temperature Pressure (bar) Constr. rmsd 2.98187e+02 6.01747e+01 1.88877e-04 DD step 3399999 load imb.: force 25.3% Step Time Lambda 3400000 68000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11161e+03 1.21962e+04 4.15515e+01 5.63450e+01 -9.16040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45041e+04 -1.52946e+04 -1.25997e+05 3.18535e+04 -9.41436e+04 Temperature Pressure (bar) Constr. rmsd 3.04694e+02 2.24397e+00 1.93618e-04 DD step 3400499 load imb.: force 17.5% Step Time Lambda 3400500 68010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90000e+03 1.24024e+04 2.42387e+01 6.14960e+01 -9.09453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54368e+04 -1.52325e+04 -1.26226e+05 3.11014e+04 -9.51251e+04 Temperature Pressure (bar) Constr. rmsd 2.97500e+02 4.41364e+01 2.07915e-04 DD step 3400999 load imb.: force 17.6% Step Time Lambda 3401000 68020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17530e+03 1.22667e+04 3.78000e+01 8.15462e+01 -9.09779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45471e+04 -1.52709e+04 -1.25235e+05 3.19982e+04 -9.32365e+04 Temperature Pressure (bar) Constr. rmsd 3.06078e+02 -8.39335e+01 2.05181e-04 DD step 3401499 load imb.: force 19.9% Step Time Lambda 3401500 68030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13198e+03 1.21258e+04 3.98502e+01 6.36987e+01 -9.02686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51694e+04 -1.53923e+04 -1.25469e+05 3.15115e+04 -9.39575e+04 Temperature Pressure (bar) Constr. rmsd 3.01423e+02 1.19583e+02 1.98850e-04 DD step 3401999 load imb.: force 18.4% Step Time Lambda 3402000 68040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01619e+03 1.21428e+04 4.22260e+01 7.63768e+01 -9.14685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49774e+04 -1.53217e+04 -1.26490e+05 3.12643e+04 -9.52257e+04 Temperature Pressure (bar) Constr. rmsd 2.99059e+02 5.32641e+01 2.00347e-04 DD step 3402499 load imb.: force 19.6% Step Time Lambda 3402500 68050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92735e+03 1.24382e+04 5.34934e+01 6.89814e+01 -9.06338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53311e+04 -1.55014e+04 -1.25978e+05 3.14119e+04 -9.45664e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 9.40075e+01 1.97620e-04 DD step 3402999 load imb.: force 18.9% Step Time Lambda 3403000 68060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91125e+03 1.22800e+04 4.64483e+01 7.71416e+01 -9.13195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42000e+04 -1.52294e+04 -1.25434e+05 3.14336e+04 -9.40005e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 -6.61318e+01 1.97234e-04 DD step 3403499 load imb.: force 23.2% Step Time Lambda 3403500 68070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98510e+03 1.23821e+04 3.22608e+01 7.34211e+01 -9.07621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52469e+04 -1.53441e+04 -1.25880e+05 3.16157e+04 -9.42644e+04 Temperature Pressure (bar) Constr. rmsd 3.02420e+02 1.51227e+02 2.06344e-04 DD step 3403999 load imb.: force 18.9% Step Time Lambda 3404000 68080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99299e+03 1.21773e+04 2.30945e+01 4.42150e+01 -9.08055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46596e+04 -1.53135e+04 -1.25541e+05 3.15664e+04 -9.39745e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 -4.06290e+00 2.08149e-04 DD step 3404499 load imb.: force 21.6% Step Time Lambda 3404500 68090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94906e+03 1.23749e+04 1.67860e+01 5.65510e+01 -9.10037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47933e+04 -1.52802e+04 -1.25680e+05 3.12524e+04 -9.44274e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 -4.97308e+01 1.95304e-04 DD step 3404999 load imb.: force 24.4% Step Time Lambda 3405000 68100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18782e+03 1.20330e+04 3.09309e+01 5.21076e+01 -9.13451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47758e+04 -1.52069e+04 -1.26024e+05 3.12583e+04 -9.47656e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 -1.19718e+01 1.97626e-04 DD step 3405499 load imb.: force 19.0% Step Time Lambda 3405500 68110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14007e+03 1.21040e+04 3.54079e+01 5.18463e+01 -9.13425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45776e+04 -1.52490e+04 -1.25838e+05 3.15571e+04 -9.42805e+04 Temperature Pressure (bar) Constr. rmsd 3.01859e+02 -5.67598e+01 2.02721e-04 DD step 3405999 load imb.: force 19.6% Step Time Lambda 3406000 68120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99602e+03 1.25043e+04 2.98224e+01 6.00845e+01 -9.11295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48264e+04 -1.52871e+04 -1.25653e+05 3.16623e+04 -9.39904e+04 Temperature Pressure (bar) Constr. rmsd 3.02866e+02 -6.65225e+01 2.03569e-04 DD step 3406499 load imb.: force 22.1% Step Time Lambda 3406500 68130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03955e+03 1.23743e+04 3.72781e+01 5.66788e+01 -9.12689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49517e+04 -1.53832e+04 -1.26096e+05 3.12903e+04 -9.48057e+04 Temperature Pressure (bar) Constr. rmsd 2.99307e+02 3.58476e+01 2.00735e-04 DD step 3406999 load imb.: force 17.8% Step Time Lambda 3407000 68140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04225e+03 1.22303e+04 4.06291e+01 6.77624e+01 -9.09101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45934e+04 -1.53120e+04 -1.25435e+05 3.19678e+04 -9.34668e+04 Temperature Pressure (bar) Constr. rmsd 3.05787e+02 1.19770e+01 2.00561e-04 DD step 3407499 load imb.: force 17.1% Step Time Lambda 3407500 68150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04565e+03 1.23475e+04 4.89402e+01 4.72144e+01 -9.09767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52224e+04 -1.52572e+04 -1.25967e+05 3.13728e+04 -9.45942e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 4.75410e+01 1.92347e-04 DD step 3407999 load imb.: force 16.9% Step Time Lambda 3408000 68160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03596e+03 1.23580e+04 4.04925e+01 9.32445e+01 -9.12553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51845e+04 -1.52330e+04 -1.26145e+05 3.16427e+04 -9.45025e+04 Temperature Pressure (bar) Constr. rmsd 3.02677e+02 -2.26351e+01 2.05377e-04 DD step 3408499 load imb.: force 17.7% Step Time Lambda 3408500 68170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14827e+03 1.23332e+04 2.93285e+01 6.43333e+01 -9.05408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50564e+04 -1.52872e+04 -1.25309e+05 3.14291e+04 -9.38802e+04 Temperature Pressure (bar) Constr. rmsd 3.00634e+02 7.19047e+00 1.85881e-04 DD step 3408999 load imb.: force 21.2% Step Time Lambda 3409000 68180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12282e+03 1.22487e+04 3.21495e+01 5.65242e+01 -9.14072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49383e+04 -1.52674e+04 -1.26153e+05 3.19342e+04 -9.42185e+04 Temperature Pressure (bar) Constr. rmsd 3.05466e+02 -3.88083e+01 2.08240e-04 DD step 3409499 load imb.: force 21.2% Step Time Lambda 3409500 68190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10362e+03 1.21535e+04 4.78257e+01 5.26346e+01 -9.08978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51507e+04 -1.51877e+04 -1.25879e+05 3.15990e+04 -9.42796e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 9.56414e+01 1.89536e-04 DD step 3409999 load imb.: force 21.2% Step Time Lambda 3410000 68200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92925e+03 1.21484e+04 3.80094e+01 4.84247e+01 -9.07185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48121e+04 -1.50800e+04 -1.25447e+05 3.17446e+04 -9.37020e+04 Temperature Pressure (bar) Constr. rmsd 3.03653e+02 6.05205e+01 1.93758e-04 DD step 3410499 load imb.: force 20.8% Step Time Lambda 3410500 68210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05989e+03 1.24745e+04 2.73709e+01 8.28731e+01 -9.13132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44674e+04 -1.53953e+04 -1.25531e+05 3.14771e+04 -9.40542e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 1.78762e+01 2.01647e-04 DD step 3410999 load imb.: force 19.2% Step Time Lambda 3411000 68220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91659e+03 1.21845e+04 3.87932e+01 6.16041e+01 -9.08695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42583e+04 -1.49886e+04 -1.24915e+05 3.10101e+04 -9.39048e+04 Temperature Pressure (bar) Constr. rmsd 2.96627e+02 -3.80230e+01 1.89328e-04 DD step 3411499 load imb.: force 20.7% Step Time Lambda 3411500 68230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98132e+03 1.22858e+04 2.90117e+01 7.54246e+01 -9.09911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50043e+04 -1.51725e+04 -1.25796e+05 3.09711e+04 -9.48252e+04 Temperature Pressure (bar) Constr. rmsd 2.96254e+02 -4.42269e+01 1.79062e-04 DD step 3411999 load imb.: force 20.9% Step Time Lambda 3412000 68240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88817e+03 1.22674e+04 2.31246e+01 7.77132e+01 -9.06964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49987e+04 -1.53438e+04 -1.25782e+05 3.08624e+04 -9.49199e+04 Temperature Pressure (bar) Constr. rmsd 2.95214e+02 3.83190e+01 1.82537e-04 DD step 3412499 load imb.: force 17.8% Step Time Lambda 3412500 68250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05000e+03 1.23922e+04 4.60822e+01 7.54331e+01 -9.15251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47765e+04 -1.52605e+04 -1.25998e+05 3.13075e+04 -9.46909e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 8.51447e+00 1.91068e-04 DD step 3412999 load imb.: force 17.8% Step Time Lambda 3413000 68260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27229e+03 1.23360e+04 4.00475e+01 4.62075e+01 -9.08515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45984e+04 -1.53899e+04 -1.25145e+05 3.15897e+04 -9.35555e+04 Temperature Pressure (bar) Constr. rmsd 3.02171e+02 3.71232e+01 2.02424e-04 DD step 3413499 load imb.: force 17.1% Step Time Lambda 3413500 68270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03812e+03 1.24461e+04 4.22335e+01 6.57866e+01 -9.09781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51886e+04 -1.53585e+04 -1.25933e+05 3.17040e+04 -9.42289e+04 Temperature Pressure (bar) Constr. rmsd 3.03264e+02 -3.85383e+00 1.88594e-04 DD step 3413999 load imb.: force 19.8% Step Time Lambda 3414000 68280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12117e+03 1.21198e+04 3.47716e+01 5.73924e+01 -9.02487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46296e+04 -1.51993e+04 -1.24744e+05 3.15281e+04 -9.32163e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 7.42118e+00 2.05970e-04 DD step 3414499 load imb.: force 19.2% Step Time Lambda 3414500 68290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90561e+03 1.20919e+04 2.62391e+01 5.90310e+01 -9.13970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46697e+04 -1.51163e+04 -1.26100e+05 3.10385e+04 -9.50617e+04 Temperature Pressure (bar) Constr. rmsd 2.96898e+02 2.73824e+01 2.00838e-04 DD step 3414999 load imb.: force 20.2% Step Time Lambda 3415000 68300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08676e+03 1.21741e+04 3.98547e+01 6.66323e+01 -9.11319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44361e+04 -1.52170e+04 -1.25418e+05 3.11196e+04 -9.42981e+04 Temperature Pressure (bar) Constr. rmsd 2.97674e+02 -4.87056e+01 1.85226e-04 DD step 3415499 load imb.: force 16.7% Step Time Lambda 3415500 68310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01244e+03 1.22973e+04 2.28818e+01 8.90872e+01 -9.08851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49238e+04 -1.51419e+04 -1.25529e+05 3.17202e+04 -9.38088e+04 Temperature Pressure (bar) Constr. rmsd 3.03419e+02 7.69868e+01 2.05229e-04 DD step 3415999 load imb.: force 20.0% Step Time Lambda 3416000 68320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02427e+03 1.24396e+04 3.91441e+01 8.18060e+01 -9.12650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50917e+04 -1.53008e+04 -1.26073e+05 3.16410e+04 -9.44316e+04 Temperature Pressure (bar) Constr. rmsd 3.02661e+02 2.91750e+00 1.98541e-04 DD step 3416499 load imb.: force 18.5% Step Time Lambda 3416500 68330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13774e+03 1.22502e+04 4.48972e+01 8.94757e+01 -9.10074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51362e+04 -1.51762e+04 -1.25797e+05 3.18813e+04 -9.39162e+04 Temperature Pressure (bar) Constr. rmsd 3.04960e+02 9.41492e+01 2.01122e-04 DD step 3416999 load imb.: force 17.9% Step Time Lambda 3417000 68340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07183e+03 1.20365e+04 6.95803e+01 7.95903e+01 -9.14366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43406e+04 -1.50551e+04 -1.25575e+05 3.21801e+04 -9.33948e+04 Temperature Pressure (bar) Constr. rmsd 3.07818e+02 -4.15658e+01 2.09909e-04 DD step 3417499 load imb.: force 19.7% Step Time Lambda 3417500 68350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91290e+03 1.24050e+04 3.21089e+01 4.62217e+01 -9.13011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55460e+04 -1.52785e+04 -1.26729e+05 3.18376e+04 -9.48918e+04 Temperature Pressure (bar) Constr. rmsd 3.04542e+02 2.95009e+01 1.95800e-04 DD step 3417999 load imb.: force 18.7% Step Time Lambda 3418000 68360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86037e+03 1.24263e+04 3.50873e+01 4.33884e+01 -9.11730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45640e+04 -1.52278e+04 -1.25600e+05 3.12196e+04 -9.43800e+04 Temperature Pressure (bar) Constr. rmsd 2.98630e+02 -1.97875e+01 1.97763e-04 DD step 3418499 load imb.: force 16.3% Step Time Lambda 3418500 68370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00522e+03 1.23815e+04 4.08169e+01 7.55152e+01 -9.09901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46826e+04 -1.53154e+04 -1.25485e+05 3.17806e+04 -9.37045e+04 Temperature Pressure (bar) Constr. rmsd 3.03996e+02 7.93956e+00 1.95992e-04 DD step 3418999 load imb.: force 19.9% Step Time Lambda 3419000 68380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14759e+03 1.22355e+04 3.34178e+01 5.98549e+01 -9.09336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51431e+04 -1.52614e+04 -1.25862e+05 3.16900e+04 -9.41719e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 1.00112e+02 2.00459e-04 DD step 3419499 load imb.: force 18.7% Step Time Lambda 3419500 68390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90598e+03 1.21756e+04 2.47414e+01 4.09926e+01 -9.11563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49626e+04 -1.51118e+04 -1.26083e+05 3.17785e+04 -9.43049e+04 Temperature Pressure (bar) Constr. rmsd 3.03977e+02 2.23850e+01 1.96879e-04 DD step 3419999 load imb.: force 20.2% Step Time Lambda 3420000 68400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91756e+03 1.21211e+04 2.69750e+01 6.63453e+01 -9.08371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47834e+04 -1.51968e+04 -1.25685e+05 3.10813e+04 -9.46041e+04 Temperature Pressure (bar) Constr. rmsd 2.97308e+02 -1.55422e+01 1.97820e-04 DD step 3420499 load imb.: force 20.7% Step Time Lambda 3420500 68410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09150e+03 1.23338e+04 2.99921e+01 5.50623e+01 -9.15272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43714e+04 -1.53242e+04 -1.25712e+05 3.15275e+04 -9.41848e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 -1.54561e+01 1.98707e-04 DD step 3420999 load imb.: force 20.2% Step Time Lambda 3421000 68420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96892e+03 1.23231e+04 2.72924e+01 4.20434e+01 -9.12740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46588e+04 -1.51170e+04 -1.25688e+05 3.12488e+04 -9.44396e+04 Temperature Pressure (bar) Constr. rmsd 2.98910e+02 3.30426e+01 2.03224e-04 DD step 3421499 load imb.: force 21.8% Step Time Lambda 3421500 68430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06280e+03 1.24063e+04 3.06862e+01 4.38735e+01 -9.04863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51287e+04 -1.52254e+04 -1.25297e+05 3.14250e+04 -9.38716e+04 Temperature Pressure (bar) Constr. rmsd 3.00596e+02 -1.64966e+01 1.94650e-04 DD step 3421999 load imb.: force 19.0% Step Time Lambda 3422000 68440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33408e+03 1.23065e+04 3.22855e+01 5.99528e+01 -9.09711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49616e+04 -1.53355e+04 -1.25535e+05 3.12367e+04 -9.42987e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 9.56408e+01 1.95298e-04 DD step 3422499 load imb.: force 23.4% Step Time Lambda 3422500 68450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97696e+03 1.23443e+04 5.02077e+01 6.74379e+01 -9.11031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50651e+04 -1.52500e+04 -1.25979e+05 3.16344e+04 -9.43447e+04 Temperature Pressure (bar) Constr. rmsd 3.02599e+02 3.38707e+01 1.92083e-04 DD step 3422999 load imb.: force 24.8% Step Time Lambda 3423000 68460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20622e+03 1.25451e+04 2.76656e+01 5.68046e+01 -9.13841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52929e+04 -1.54316e+04 -1.26273e+05 3.16913e+04 -9.45815e+04 Temperature Pressure (bar) Constr. rmsd 3.03142e+02 3.19765e+01 2.00250e-04 DD step 3423499 load imb.: force 17.7% Step Time Lambda 3423500 68470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16072e+03 1.24035e+04 2.41751e+01 4.27065e+01 -9.10038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43948e+04 -1.53394e+04 -1.25107e+05 3.10640e+04 -9.40429e+04 Temperature Pressure (bar) Constr. rmsd 2.97142e+02 -4.01496e+01 2.01521e-04 DD step 3423999 load imb.: force 19.6% Step Time Lambda 3424000 68480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98061e+03 1.21184e+04 3.73352e+01 6.09695e+01 -9.20289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42825e+04 -1.51598e+04 -1.26274e+05 3.16559e+04 -9.46179e+04 Temperature Pressure (bar) Constr. rmsd 3.02804e+02 -3.10684e+01 1.95123e-04 DD step 3424499 load imb.: force 20.4% Step Time Lambda 3424500 68490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08928e+03 1.23845e+04 2.32330e+01 7.36874e+01 -9.15654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46871e+04 -1.54090e+04 -1.26091e+05 3.14388e+04 -9.46520e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 -9.83613e+01 1.92338e-04 DD step 3424999 load imb.: force 22.8% Step Time Lambda 3425000 68500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16202e+03 1.21143e+04 2.78806e+01 5.39875e+01 -9.12689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50070e+04 -1.53486e+04 -1.26266e+05 3.12506e+04 -9.50156e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 -2.71536e+01 2.00798e-04 DD step 3425499 load imb.: force 21.3% Step Time Lambda 3425500 68510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06678e+03 1.24472e+04 2.76988e+01 7.23513e+01 -9.06172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56164e+04 -1.53857e+04 -1.26005e+05 3.22384e+04 -9.37670e+04 Temperature Pressure (bar) Constr. rmsd 3.08376e+02 -3.16607e+01 2.03298e-04 DD step 3425999 load imb.: force 17.8% Step Time Lambda 3426000 68520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13192e+03 1.23741e+04 2.00054e+01 5.24882e+01 -9.05010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51619e+04 -1.53571e+04 -1.25442e+05 3.13351e+04 -9.41064e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 2.16540e+01 1.93125e-04 DD step 3426499 load imb.: force 23.4% Step Time Lambda 3426500 68530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20436e+03 1.22598e+04 4.49556e+01 4.05696e+01 -9.09391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50268e+04 -1.53424e+04 -1.25759e+05 3.15882e+04 -9.41705e+04 Temperature Pressure (bar) Constr. rmsd 3.02156e+02 4.48583e+01 2.07217e-04 DD step 3426999 load imb.: force 19.8% Step Time Lambda 3427000 68540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25360e+03 1.22352e+04 2.97003e+01 5.73192e+01 -9.04976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48017e+04 -1.53814e+04 -1.25105e+05 3.11703e+04 -9.39347e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 -1.32902e+01 1.90201e-04 DD step 3427499 load imb.: force 18.9% Step Time Lambda 3427500 68550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22550e+03 1.22880e+04 3.12171e+01 7.08219e+01 -9.04152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44096e+04 -1.53740e+04 -1.24583e+05 3.16671e+04 -9.29161e+04 Temperature Pressure (bar) Constr. rmsd 3.02911e+02 -2.21208e+01 2.04089e-04 DD step 3427999 load imb.: force 20.0% Step Time Lambda 3428000 68560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36273e+03 1.23415e+04 3.26372e+01 7.86373e+01 -9.06142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48976e+04 -1.54611e+04 -1.25157e+05 3.09299e+04 -9.42275e+04 Temperature Pressure (bar) Constr. rmsd 2.95860e+02 -3.88740e+01 1.76921e-04 DD step 3428499 load imb.: force 18.2% Step Time Lambda 3428500 68570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01736e+03 1.22721e+04 4.28865e+01 4.80902e+01 -9.10658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47743e+04 -1.52364e+04 -1.25696e+05 3.14153e+04 -9.42808e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 -2.64136e+01 1.95594e-04 DD step 3428999 load imb.: force 18.9% Step Time Lambda 3429000 68580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93518e+03 1.21586e+04 3.51774e+01 7.06756e+01 -9.08794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46596e+04 -1.52472e+04 -1.25587e+05 3.09574e+04 -9.46292e+04 Temperature Pressure (bar) Constr. rmsd 2.96123e+02 -4.04763e+01 1.93685e-04 DD step 3429499 load imb.: force 22.4% Step Time Lambda 3429500 68590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18988e+03 1.23223e+04 2.89684e+01 6.53940e+01 -9.13130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48211e+04 -1.53202e+04 -1.25848e+05 3.14504e+04 -9.43974e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 6.14863e+01 1.92866e-04 DD step 3429999 load imb.: force 22.7% Step Time Lambda 3430000 68600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87445e+03 1.21789e+04 4.12314e+01 5.89924e+01 -9.08474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43955e+04 -1.51895e+04 -1.25279e+05 3.11952e+04 -9.40836e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 -1.05968e+02 1.97346e-04 DD step 3430499 load imb.: force 20.4% Step Time Lambda 3430500 68610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05511e+03 1.23357e+04 3.16638e+01 5.74521e+01 -9.12958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53668e+04 -1.53268e+04 -1.26510e+05 3.18105e+04 -9.46990e+04 Temperature Pressure (bar) Constr. rmsd 3.04283e+02 1.00855e+02 2.03770e-04 DD step 3430999 load imb.: force 23.2% Step Time Lambda 3431000 68620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09796e+03 1.22663e+04 2.88341e+01 5.09214e+01 -9.09897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41884e+04 -1.50565e+04 -1.24791e+05 3.11988e+04 -9.35919e+04 Temperature Pressure (bar) Constr. rmsd 2.98432e+02 -6.43420e+01 1.95713e-04 DD step 3431499 load imb.: force 22.9% Step Time Lambda 3431500 68630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17605e+03 1.20826e+04 3.05767e+01 5.77687e+01 -9.04034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47624e+04 -1.53181e+04 -1.25137e+05 3.22640e+04 -9.28729e+04 Temperature Pressure (bar) Constr. rmsd 3.08621e+02 3.71746e+01 1.96620e-04 DD step 3431999 load imb.: force 20.4% Step Time Lambda 3432000 68640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98904e+03 1.23592e+04 4.40646e+01 6.04122e+01 -9.18568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45407e+04 -1.51577e+04 -1.26102e+05 3.11309e+04 -9.49716e+04 Temperature Pressure (bar) Constr. rmsd 2.97782e+02 -1.23171e+01 1.90342e-04 DD step 3432499 load imb.: force 19.3% Step Time Lambda 3432500 68650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07847e+03 1.20233e+04 2.27894e+01 7.62607e+01 -9.07951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43093e+04 -1.52301e+04 -1.25134e+05 3.15333e+04 -9.36004e+04 Temperature Pressure (bar) Constr. rmsd 3.01632e+02 2.15534e+01 1.88871e-04 DD step 3432999 load imb.: force 17.6% Step Time Lambda 3433000 68660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09092e+03 1.21920e+04 2.93241e+01 5.16110e+01 -9.14343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42881e+04 -1.51862e+04 -1.25545e+05 3.13074e+04 -9.42373e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 7.62245e+01 1.97632e-04 DD step 3433499 load imb.: force 21.0% Step Time Lambda 3433500 68670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08178e+03 1.22411e+04 3.51005e+01 4.46904e+01 -9.02103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44643e+04 -1.53100e+04 -1.24582e+05 3.17129e+04 -9.28689e+04 Temperature Pressure (bar) Constr. rmsd 3.03350e+02 2.67817e+01 1.92726e-04 DD step 3433999 load imb.: force 20.5% Step Time Lambda 3434000 68680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92422e+03 1.23189e+04 3.02696e+01 4.97250e+01 -9.09012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47362e+04 -1.53241e+04 -1.25638e+05 3.12688e+04 -9.43695e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 6.02469e+01 2.10876e-04 DD step 3434499 load imb.: force 19.4% Step Time Lambda 3434500 68690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12029e+03 1.22376e+04 4.52927e+01 5.40047e+01 -9.10918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47319e+04 -1.53165e+04 -1.25683e+05 3.16194e+04 -9.40635e+04 Temperature Pressure (bar) Constr. rmsd 3.02455e+02 5.17709e+00 1.88474e-04 DD step 3434999 load imb.: force 21.7% Step Time Lambda 3435000 68700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96727e+03 1.21373e+04 2.94427e+01 7.76831e+01 -9.10983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45687e+04 -1.51927e+04 -1.25648e+05 3.13610e+04 -9.42870e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 1.10927e+01 1.92178e-04 DD step 3435499 load imb.: force 19.7% Step Time Lambda 3435500 68710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95711e+03 1.23813e+04 3.68627e+01 7.43869e+01 -9.10919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48420e+04 -1.52536e+04 -1.25738e+05 3.13313e+04 -9.44066e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 2.31449e+01 2.14443e-04 DD step 3435999 load imb.: force 20.6% Step Time Lambda 3436000 68720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84354e+03 1.23208e+04 5.44514e+01 4.93146e+01 -9.05714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47446e+04 -1.53706e+04 -1.25419e+05 3.11555e+04 -9.42631e+04 Temperature Pressure (bar) Constr. rmsd 2.98017e+02 2.20697e+01 2.00700e-04 DD step 3436499 load imb.: force 22.8% Step Time Lambda 3436500 68730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18559e+03 1.21081e+04 4.51107e+01 6.61089e+01 -9.14622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46992e+04 -1.52699e+04 -1.26027e+05 3.11437e+04 -9.48829e+04 Temperature Pressure (bar) Constr. rmsd 2.97904e+02 -3.43998e+01 2.04683e-04 DD step 3436999 load imb.: force 19.3% Step Time Lambda 3437000 68740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26387e+03 1.20140e+04 4.42501e+01 8.64020e+01 -9.14025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47103e+04 -1.53233e+04 -1.26028e+05 3.12129e+04 -9.48147e+04 Temperature Pressure (bar) Constr. rmsd 2.98567e+02 -1.67576e+01 1.90366e-04 DD step 3437499 load imb.: force 21.6% Step Time Lambda 3437500 68750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12338e+03 1.22862e+04 4.59144e+01 6.17460e+01 -9.06599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51365e+04 -1.54307e+04 -1.25710e+05 3.13097e+04 -9.44001e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 4.62866e+01 1.94805e-04 DD step 3437999 load imb.: force 20.4% Step Time Lambda 3438000 68760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09706e+03 1.21693e+04 4.55729e+01 6.69275e+01 -9.10407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39285e+04 -1.50905e+04 -1.24681e+05 3.16847e+04 -9.29961e+04 Temperature Pressure (bar) Constr. rmsd 3.03080e+02 -1.56339e+01 1.94991e-04 DD step 3438499 load imb.: force 17.4% Step Time Lambda 3438500 68770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03594e+03 1.24505e+04 2.62131e+01 6.29973e+01 -9.13456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46893e+04 -1.51878e+04 -1.25647e+05 3.19890e+04 -9.36581e+04 Temperature Pressure (bar) Constr. rmsd 3.05990e+02 1.55645e+01 1.98986e-04 DD step 3438999 load imb.: force 20.5% Step Time Lambda 3439000 68780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18724e+03 1.21621e+04 5.31916e+01 8.80790e+01 -9.17440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47159e+04 -1.51835e+04 -1.26153e+05 3.14328e+04 -9.47201e+04 Temperature Pressure (bar) Constr. rmsd 3.00670e+02 1.11662e+02 1.93275e-04 DD step 3439499 load imb.: force 23.0% Step Time Lambda 3439500 68790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04230e+03 1.23446e+04 5.40540e+01 6.65574e+01 -9.10771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57345e+04 -1.54103e+04 -1.26714e+05 3.17184e+04 -9.49959e+04 Temperature Pressure (bar) Constr. rmsd 3.03402e+02 5.10666e+01 1.95541e-04 DD step 3439999 load imb.: force 21.2% Step Time Lambda 3440000 68800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98452e+03 1.23082e+04 2.47952e+01 5.93509e+01 -9.06979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53078e+04 -1.52833e+04 -1.25912e+05 3.15632e+04 -9.43490e+04 Temperature Pressure (bar) Constr. rmsd 3.01917e+02 2.14862e+01 1.89132e-04 DD step 3440499 load imb.: force 19.5% Step Time Lambda 3440500 68810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05713e+03 1.21592e+04 4.48111e+01 7.11141e+01 -9.10792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42544e+04 -1.52572e+04 -1.25259e+05 3.08996e+04 -9.43589e+04 Temperature Pressure (bar) Constr. rmsd 2.95570e+02 6.03560e+00 2.03061e-04 DD step 3440999 load imb.: force 25.1% Step Time Lambda 3441000 68820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11208e+03 1.22868e+04 3.46534e+01 5.48298e+01 -9.15276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46994e+04 -1.53970e+04 -1.26136e+05 3.05626e+04 -9.55731e+04 Temperature Pressure (bar) Constr. rmsd 2.92347e+02 4.72657e+01 1.89860e-04 DD step 3441499 load imb.: force 17.8% Step Time Lambda 3441500 68830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19588e+03 1.22751e+04 4.55361e+01 7.59882e+01 -9.11634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46669e+04 -1.53188e+04 -1.25557e+05 3.15021e+04 -9.40545e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 2.86490e+00 1.95552e-04 DD step 3441999 load imb.: force 18.8% Step Time Lambda 3442000 68840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03796e+03 1.23011e+04 3.03517e+01 6.17308e+01 -9.06565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49152e+04 -1.53087e+04 -1.25449e+05 3.16045e+04 -9.38448e+04 Temperature Pressure (bar) Constr. rmsd 3.02313e+02 3.86206e+01 2.07133e-04 DD step 3442499 load imb.: force 18.8% Step Time Lambda 3442500 68850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05320e+03 1.21632e+04 2.97824e+01 8.33337e+01 -9.07978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45209e+04 -1.52779e+04 -1.25267e+05 3.16126e+04 -9.36545e+04 Temperature Pressure (bar) Constr. rmsd 3.02390e+02 1.65335e+01 1.89466e-04 DD step 3442999 load imb.: force 18.6% Step Time Lambda 3443000 68860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27292e+03 1.23852e+04 1.61681e+01 5.52519e+01 -9.12917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48983e+04 -1.53773e+04 -1.25838e+05 3.11885e+04 -9.46492e+04 Temperature Pressure (bar) Constr. rmsd 2.98333e+02 -2.02544e+01 1.92958e-04 DD step 3443499 load imb.: force 18.8% Step Time Lambda 3443500 68870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12056e+03 1.23583e+04 1.86533e+01 5.18891e+01 -9.10000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52055e+04 -1.54616e+04 -1.26118e+05 3.13837e+04 -9.47340e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 1.13652e+02 1.96806e-04 DD step 3443999 load imb.: force 21.9% Step Time Lambda 3444000 68880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32634e+03 1.25132e+04 2.89900e+01 5.88116e+01 -9.16592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48073e+04 -1.55055e+04 -1.26045e+05 3.13566e+04 -9.46880e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 -1.96505e+01 1.90073e-04 DD step 3444499 load imb.: force 20.3% Step Time Lambda 3444500 68890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86339e+03 1.22626e+04 2.09603e+01 5.43398e+01 -9.06255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52386e+04 -1.52655e+04 -1.25928e+05 3.11900e+04 -9.47383e+04 Temperature Pressure (bar) Constr. rmsd 2.98348e+02 -1.64202e+01 1.99395e-04 DD step 3444999 load imb.: force 20.0% Step Time Lambda 3445000 68900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13885e+03 1.22098e+04 2.47441e+01 5.60289e+01 -9.12737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51785e+04 -1.53188e+04 -1.26342e+05 3.14312e+04 -9.49104e+04 Temperature Pressure (bar) Constr. rmsd 3.00654e+02 -1.66627e+01 1.89523e-04 DD step 3445499 load imb.: force 21.0% Step Time Lambda 3445500 68910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06492e+03 1.22897e+04 3.70909e+01 6.86785e+01 -9.09988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52983e+04 -1.53677e+04 -1.26204e+05 3.18029e+04 -9.44015e+04 Temperature Pressure (bar) Constr. rmsd 3.04210e+02 -5.71761e+01 1.96818e-04 DD step 3445999 load imb.: force 22.4% Step Time Lambda 3446000 68920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07167e+03 1.22465e+04 3.76926e+01 5.26368e+01 -9.12956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37557e+04 -1.52227e+04 -1.24866e+05 3.10500e+04 -9.38155e+04 Temperature Pressure (bar) Constr. rmsd 2.97008e+02 -2.14689e+01 2.03537e-04 DD step 3446499 load imb.: force 21.3% Step Time Lambda 3446500 68930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09336e+03 1.21805e+04 2.65904e+01 6.89071e+01 -9.09484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49391e+04 -1.52724e+04 -1.25791e+05 3.15956e+04 -9.41949e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 3.11499e+01 1.92985e-04 DD step 3446999 load imb.: force 19.5% Step Time Lambda 3447000 68940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02517e+03 1.22322e+04 2.00155e+01 7.45647e+01 -9.04827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46180e+04 -1.52935e+04 -1.25042e+05 3.11983e+04 -9.38439e+04 Temperature Pressure (bar) Constr. rmsd 2.98427e+02 2.11811e+01 2.10856e-04 DD step 3447499 load imb.: force 23.3% Step Time Lambda 3447500 68950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28013e+03 1.22836e+04 2.01097e+01 5.57162e+01 -9.12117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43444e+04 -1.53647e+04 -1.25281e+05 3.14850e+04 -9.37961e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 -6.79726e+01 1.92923e-04 DD step 3447999 load imb.: force 20.2% Step Time Lambda 3448000 68960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13748e+03 1.22291e+04 2.91943e+01 9.09218e+01 -9.05403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54653e+04 -1.55089e+04 -1.26028e+05 3.14807e+04 -9.45472e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 1.27623e+02 2.01731e-04 DD step 3448499 load imb.: force 20.6% Step Time Lambda 3448500 68970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09027e+03 1.22420e+04 2.95764e+01 4.04587e+01 -9.12423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47871e+04 -1.53843e+04 -1.26012e+05 3.16815e+04 -9.43300e+04 Temperature Pressure (bar) Constr. rmsd 3.03049e+02 3.77935e+01 2.07796e-04 DD step 3448999 load imb.: force 18.9% Step Time Lambda 3449000 68980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10593e+03 1.21544e+04 2.07802e+01 6.46247e+01 -9.12657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44491e+04 -1.51470e+04 -1.25516e+05 3.13381e+04 -9.41780e+04 Temperature Pressure (bar) Constr. rmsd 2.99764e+02 3.27988e+00 1.91579e-04 DD step 3449499 load imb.: force 21.7% Step Time Lambda 3449500 68990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04800e+03 1.23906e+04 3.41074e+01 6.54810e+01 -9.13742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48678e+04 -1.53356e+04 -1.26039e+05 3.16386e+04 -9.44008e+04 Temperature Pressure (bar) Constr. rmsd 3.02639e+02 8.58886e+00 2.11039e-04 DD step 3449999 load imb.: force 19.2% Step Time Lambda 3450000 69000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06693e+03 1.23908e+04 3.18283e+01 6.35411e+01 -9.08907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55329e+04 -1.53353e+04 -1.26206e+05 3.16886e+04 -9.45171e+04 Temperature Pressure (bar) Constr. rmsd 3.03117e+02 -3.73576e+01 1.96467e-04 DD step 3450499 load imb.: force 19.9% Step Time Lambda 3450500 69010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07685e+03 1.22784e+04 2.98855e+01 8.03434e+01 -9.10129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46461e+04 -1.53139e+04 -1.25507e+05 3.15667e+04 -9.39406e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 -1.75267e+01 1.92471e-04 DD step 3450999 load imb.: force 22.7% Step Time Lambda 3451000 69020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04824e+03 1.23291e+04 2.90068e+01 6.27946e+01 -9.09774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55937e+04 -1.52315e+04 -1.26333e+05 3.12998e+04 -9.50335e+04 Temperature Pressure (bar) Constr. rmsd 2.99398e+02 1.35631e+02 1.89138e-04 DD step 3451499 load imb.: force 22.8% Step Time Lambda 3451500 69030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12276e+03 1.20337e+04 3.67316e+01 5.89998e+01 -9.12910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42280e+04 -1.50321e+04 -1.25299e+05 3.12041e+04 -9.40948e+04 Temperature Pressure (bar) Constr. rmsd 2.98483e+02 2.51699e+01 1.99549e-04 DD step 3451999 load imb.: force 18.6% Step Time Lambda 3452000 69040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13708e+03 1.24725e+04 4.63190e+01 4.25447e+01 -9.09347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52624e+04 -1.53297e+04 -1.25828e+05 3.09428e+04 -9.48855e+04 Temperature Pressure (bar) Constr. rmsd 2.95983e+02 -1.86865e+01 1.91702e-04 DD step 3452499 load imb.: force 20.5% Step Time Lambda 3452500 69050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99398e+03 1.20751e+04 3.96499e+01 4.30472e+01 -9.12461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43124e+04 -1.50805e+04 -1.25487e+05 3.13472e+04 -9.41399e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 3.70626e+01 1.95083e-04 DD step 3452999 load imb.: force 20.7% Step Time Lambda 3453000 69060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19114e+03 1.20748e+04 3.61781e+01 4.75291e+01 -9.11734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45417e+04 -1.51863e+04 -1.25552e+05 3.14872e+04 -9.40646e+04 Temperature Pressure (bar) Constr. rmsd 3.01190e+02 7.20275e+01 1.97766e-04 DD step 3453499 load imb.: force 19.1% Step Time Lambda 3453500 69070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12885e+03 1.23897e+04 2.10587e+01 7.97592e+01 -9.08046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50053e+04 -1.52926e+04 -1.25483e+05 3.17423e+04 -9.37409e+04 Temperature Pressure (bar) Constr. rmsd 3.03631e+02 -2.02951e+02 1.92221e-04 DD step 3453999 load imb.: force 18.0% Step Time Lambda 3454000 69080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05239e+03 1.22079e+04 2.36452e+01 4.99134e+01 -9.12602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47682e+04 -1.52235e+04 -1.25918e+05 3.12161e+04 -9.47019e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 5.33316e+01 2.01840e-04 DD step 3454499 load imb.: force 19.2% Step Time Lambda 3454500 69090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99423e+03 1.22783e+04 2.75856e+01 6.63090e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45698e+04 -1.52695e+04 -1.25767e+05 3.10542e+04 -9.47128e+04 Temperature Pressure (bar) Constr. rmsd 2.97049e+02 5.72056e+01 1.87887e-04 DD step 3454999 load imb.: force 19.7% Step Time Lambda 3455000 69100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98857e+03 1.23711e+04 2.06277e+01 5.51600e+01 -9.16315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48640e+04 -1.52259e+04 -1.26286e+05 3.17633e+04 -9.45227e+04 Temperature Pressure (bar) Constr. rmsd 3.03831e+02 -2.29752e+01 2.08956e-04 DD step 3455499 load imb.: force 19.9% Step Time Lambda 3455500 69110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05287e+03 1.21784e+04 3.78736e+01 7.18529e+01 -9.13564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44743e+04 -1.53298e+04 -1.25819e+05 3.12037e+04 -9.46158e+04 Temperature Pressure (bar) Constr. rmsd 2.98478e+02 -3.78894e+01 2.03321e-04 DD step 3455999 load imb.: force 21.8% Step Time Lambda 3456000 69120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90068e+03 1.23053e+04 4.74483e+01 5.62064e+01 -9.06376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47638e+04 -1.52292e+04 -1.25321e+05 3.19344e+04 -9.33867e+04 Temperature Pressure (bar) Constr. rmsd 3.05468e+02 -6.73402e+01 1.98615e-04 DD step 3456499 load imb.: force 23.5% Step Time Lambda 3456500 69130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84844e+03 1.21436e+04 3.73203e+01 7.50135e+01 -9.06270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40648e+04 -1.49699e+04 -1.24557e+05 3.16372e+04 -9.29202e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 3.35093e+00 1.98176e-04 DD step 3456999 load imb.: force 23.2% Step Time Lambda 3457000 69140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92125e+03 1.23135e+04 2.35436e+01 8.50392e+01 -9.13193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47049e+04 -1.52104e+04 -1.25891e+05 3.13570e+04 -9.45341e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 9.56968e+00 1.87854e-04 DD step 3457499 load imb.: force 20.9% Step Time Lambda 3457500 69150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08989e+03 1.25687e+04 3.81474e+01 7.48526e+01 -9.08465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54940e+04 -1.54397e+04 -1.26009e+05 3.15963e+04 -9.44123e+04 Temperature Pressure (bar) Constr. rmsd 3.02234e+02 2.89313e+01 1.98364e-04 DD step 3457999 load imb.: force 19.8% Step Time Lambda 3458000 69160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00137e+03 1.22249e+04 2.38115e+01 5.83021e+01 -9.10726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50254e+04 -1.52407e+04 -1.26030e+05 3.11430e+04 -9.48874e+04 Temperature Pressure (bar) Constr. rmsd 2.97897e+02 -1.94483e+01 2.10985e-04 DD step 3458499 load imb.: force 19.1% Step Time Lambda 3458500 69170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10465e+03 1.20194e+04 3.24816e+01 7.76935e+01 -9.07476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42459e+04 -1.51783e+04 -1.24938e+05 3.11116e+04 -9.38259e+04 Temperature Pressure (bar) Constr. rmsd 2.97598e+02 2.10404e+01 1.97549e-04 DD step 3458999 load imb.: force 17.4% Step Time Lambda 3459000 69180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11428e+03 1.22457e+04 3.43887e+01 4.97047e+01 -9.15141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48352e+04 -1.52537e+04 -1.26159e+05 3.11974e+04 -9.49616e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 -8.46515e+01 1.90770e-04 DD step 3459499 load imb.: force 20.4% Step Time Lambda 3459500 69190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08968e+03 1.21316e+04 2.98758e+01 7.26384e+01 -9.14917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42917e+04 -1.52073e+04 -1.25667e+05 3.15101e+04 -9.41568e+04 Temperature Pressure (bar) Constr. rmsd 3.01410e+02 -4.91151e+01 2.03797e-04 DD step 3459999 load imb.: force 23.3% Step Time Lambda 3460000 69200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05819e+03 1.23748e+04 3.50648e+01 7.68652e+01 -9.08438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49429e+04 -1.53921e+04 -1.25634e+05 3.10547e+04 -9.45792e+04 Temperature Pressure (bar) Constr. rmsd 2.97053e+02 -6.01939e+01 1.96663e-04 DD step 3460499 load imb.: force 23.0% Step Time Lambda 3460500 69210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80744e+03 1.21464e+04 3.09190e+01 5.65946e+01 -9.14855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45296e+04 -1.50216e+04 -1.25995e+05 3.14270e+04 -9.45682e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 -2.30528e+01 1.94081e-04 DD step 3460999 load imb.: force 20.3% Step Time Lambda 3461000 69220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06259e+03 1.24676e+04 3.94314e+01 5.60422e+01 -9.11224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51259e+04 -1.53363e+04 -1.25959e+05 3.12257e+04 -9.47333e+04 Temperature Pressure (bar) Constr. rmsd 2.98689e+02 1.89424e+01 1.94289e-04 DD step 3461499 load imb.: force 22.3% Step Time Lambda 3461500 69230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12094e+03 1.22937e+04 3.42080e+01 6.12654e+01 -9.09284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48038e+04 -1.53580e+04 -1.25580e+05 3.18942e+04 -9.36859e+04 Temperature Pressure (bar) Constr. rmsd 3.05083e+02 -1.77481e+01 1.93459e-04 DD step 3461999 load imb.: force 19.1% Step Time Lambda 3462000 69240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14067e+03 1.21826e+04 3.80426e+01 5.64800e+01 -9.08745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55064e+04 -1.53190e+04 -1.26282e+05 3.13381e+04 -9.49440e+04 Temperature Pressure (bar) Constr. rmsd 2.99764e+02 1.16473e+02 1.95171e-04 DD step 3462499 load imb.: force 17.6% Step Time Lambda 3462500 69250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82936e+03 1.24701e+04 3.04602e+01 7.38555e+01 -9.09564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56061e+04 -1.52367e+04 -1.26395e+05 3.11351e+04 -9.52604e+04 Temperature Pressure (bar) Constr. rmsd 2.97822e+02 -9.51206e+01 1.91902e-04 DD step 3462999 load imb.: force 18.2% Step Time Lambda 3463000 69260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08833e+03 1.24391e+04 5.65107e+01 6.27307e+01 -9.02145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51281e+04 -1.52923e+04 -1.24988e+05 3.16121e+04 -9.33761e+04 Temperature Pressure (bar) Constr. rmsd 3.02385e+02 -1.75671e+01 1.80500e-04 DD step 3463499 load imb.: force 17.6% Step Time Lambda 3463500 69270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23826e+03 1.23633e+04 3.31861e+01 3.65650e+01 -9.11865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49860e+04 -1.53649e+04 -1.25866e+05 3.13935e+04 -9.44726e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 -7.52085e+01 1.85679e-04 DD step 3463999 load imb.: force 17.3% Step Time Lambda 3464000 69280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17864e+03 1.19002e+04 4.53596e+01 7.78765e+01 -9.12172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43886e+04 -1.52318e+04 -1.25636e+05 3.11950e+04 -9.44405e+04 Temperature Pressure (bar) Constr. rmsd 2.98395e+02 1.99324e+01 1.84153e-04 DD step 3464499 load imb.: force 20.4% Step Time Lambda 3464500 69290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98787e+03 1.24435e+04 3.82608e+01 5.49889e+01 -9.06430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51519e+04 -1.51453e+04 -1.25416e+05 3.11957e+04 -9.42198e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 1.39341e+01 1.87660e-04 DD step 3464999 load imb.: force 21.2% Step Time Lambda 3465000 69300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21553e+03 1.22937e+04 5.96926e+01 5.75182e+01 -9.11724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51671e+04 -1.54254e+04 -1.26139e+05 3.12365e+04 -9.49021e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 4.65281e+01 1.98745e-04 DD step 3465499 load imb.: force 20.1% Step Time Lambda 3465500 69310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22743e+03 1.21455e+04 2.53936e+01 6.54440e+01 -9.11843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44733e+04 -1.52734e+04 -1.25467e+05 3.16971e+04 -9.37701e+04 Temperature Pressure (bar) Constr. rmsd 3.03198e+02 4.34313e+00 1.86425e-04 DD step 3465999 load imb.: force 21.4% Step Time Lambda 3466000 69320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95386e+03 1.22762e+04 3.31049e+01 4.60740e+01 -9.11561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49126e+04 -1.53260e+04 -1.26085e+05 3.14807e+04 -9.46048e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 3.23745e+01 1.93326e-04 DD step 3466499 load imb.: force 17.8% Step Time Lambda 3466500 69330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13022e+03 1.25845e+04 2.00366e+01 5.66039e+01 -9.11803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53676e+04 -1.55069e+04 -1.26263e+05 3.19758e+04 -9.42877e+04 Temperature Pressure (bar) Constr. rmsd 3.05864e+02 -1.81020e+01 2.01168e-04 DD step 3466999 load imb.: force 20.2% Step Time Lambda 3467000 69340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16102e+03 1.21298e+04 3.07255e+01 7.02670e+01 -9.07788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44799e+04 -1.52347e+04 -1.25102e+05 3.15925e+04 -9.35092e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 1.30157e+01 2.04451e-04 DD step 3467499 load imb.: force 20.0% Step Time Lambda 3467500 69350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20773e+03 1.25304e+04 2.78351e+01 5.38146e+01 -9.10993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51932e+04 -1.53578e+04 -1.25831e+05 3.17706e+04 -9.40600e+04 Temperature Pressure (bar) Constr. rmsd 3.03901e+02 -3.81529e+01 1.94412e-04 DD step 3467999 load imb.: force 20.4% Step Time Lambda 3468000 69360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03200e+03 1.24412e+04 3.75421e+01 3.37437e+01 -9.15722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44802e+04 -1.52930e+04 -1.25801e+05 3.16620e+04 -9.41390e+04 Temperature Pressure (bar) Constr. rmsd 3.02863e+02 -8.06918e+01 2.00224e-04 DD step 3468499 load imb.: force 21.4% Step Time Lambda 3468500 69370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22904e+03 1.26037e+04 5.26890e+01 8.52546e+01 -9.11158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59899e+04 -1.54623e+04 -1.26597e+05 3.10924e+04 -9.55049e+04 Temperature Pressure (bar) Constr. rmsd 2.97414e+02 3.22184e+01 1.99315e-04 DD step 3468999 load imb.: force 22.0% Step Time Lambda 3469000 69380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02196e+03 1.23280e+04 4.72849e+01 7.06348e+01 -9.09726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52256e+04 -1.53218e+04 -1.26052e+05 3.15610e+04 -9.44911e+04 Temperature Pressure (bar) Constr. rmsd 3.01897e+02 3.30471e+01 1.98584e-04 DD step 3469499 load imb.: force 18.6% Step Time Lambda 3469500 69390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04646e+03 1.25579e+04 3.63088e+01 5.59787e+01 -9.10939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51243e+04 -1.53194e+04 -1.25841e+05 3.11901e+04 -9.46510e+04 Temperature Pressure (bar) Constr. rmsd 2.98348e+02 -6.05933e+01 1.98451e-04 DD step 3469999 load imb.: force 22.5% Step Time Lambda 3470000 69400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16473e+03 1.23175e+04 2.69404e+01 6.97573e+01 -9.11385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46561e+04 -1.53372e+04 -1.25553e+05 3.10167e+04 -9.45362e+04 Temperature Pressure (bar) Constr. rmsd 2.96690e+02 8.67284e+01 1.89259e-04 DD step 3470499 load imb.: force 20.1% Step Time Lambda 3470500 69410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18871e+03 1.22944e+04 2.15213e+01 6.18398e+01 -9.11984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49148e+04 -1.53971e+04 -1.25944e+05 3.17166e+04 -9.42273e+04 Temperature Pressure (bar) Constr. rmsd 3.03384e+02 -6.10565e+01 1.99743e-04 DD step 3470999 load imb.: force 21.9% Step Time Lambda 3471000 69420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18754e+03 1.22068e+04 3.85265e+01 5.69036e+01 -9.14723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40895e+04 -1.51602e+04 -1.25232e+05 3.18235e+04 -9.34087e+04 Temperature Pressure (bar) Constr. rmsd 3.04408e+02 -1.68304e+01 2.08459e-04 DD step 3471499 load imb.: force 18.7% Step Time Lambda 3471500 69430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22003e+03 1.24031e+04 1.66800e+01 5.46104e+01 -9.09915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44946e+04 -1.54405e+04 -1.25232e+05 3.19388e+04 -9.32933e+04 Temperature Pressure (bar) Constr. rmsd 3.05511e+02 -3.63672e+01 1.97165e-04 DD step 3471999 load imb.: force 23.1% Step Time Lambda 3472000 69440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02729e+03 1.23024e+04 2.98750e+01 5.55740e+01 -9.13211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50300e+04 -1.53032e+04 -1.26239e+05 3.09847e+04 -9.52545e+04 Temperature Pressure (bar) Constr. rmsd 2.96384e+02 -1.08395e+00 1.99289e-04 DD step 3472499 load imb.: force 18.6% Step Time Lambda 3472500 69450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09556e+03 1.23868e+04 3.16619e+01 6.90555e+01 -9.07003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55432e+04 -1.53323e+04 -1.25993e+05 3.14171e+04 -9.45756e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 9.33765e+01 1.91914e-04 DD step 3472999 load imb.: force 21.1% Step Time Lambda 3473000 69460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92234e+03 1.23514e+04 4.77969e+01 6.87579e+01 -9.06626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55969e+04 -1.53293e+04 -1.26199e+05 3.11209e+04 -9.50777e+04 Temperature Pressure (bar) Constr. rmsd 2.97687e+02 -5.86695e+01 1.82451e-04 DD step 3473499 load imb.: force 19.0% Step Time Lambda 3473500 69470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01429e+03 1.21925e+04 4.42141e+01 8.16307e+01 -9.14414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49904e+04 -1.53085e+04 -1.26408e+05 3.17683e+04 -9.46394e+04 Temperature Pressure (bar) Constr. rmsd 3.03879e+02 -9.70008e+01 1.97526e-04 DD step 3473999 load imb.: force 20.3% Step Time Lambda 3474000 69480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92535e+03 1.21215e+04 3.14329e+01 6.02955e+01 -9.07607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46055e+04 -1.51927e+04 -1.25420e+05 3.08813e+04 -9.45390e+04 Temperature Pressure (bar) Constr. rmsd 2.95395e+02 -7.42587e+00 1.95938e-04 DD step 3474499 load imb.: force 22.2% Step Time Lambda 3474500 69490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07236e+03 1.22894e+04 3.17929e+01 4.76354e+01 -9.13392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50588e+04 -1.52365e+04 -1.26193e+05 3.09783e+04 -9.52152e+04 Temperature Pressure (bar) Constr. rmsd 2.96322e+02 2.58929e+00 1.98832e-04 DD step 3474999 load imb.: force 22.5% Step Time Lambda 3475000 69500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87284e+03 1.22756e+04 3.84610e+01 3.86960e+01 -9.10611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52334e+04 -1.53820e+04 -1.26451e+05 3.10893e+04 -9.53616e+04 Temperature Pressure (bar) Constr. rmsd 2.97384e+02 2.53714e+01 1.84460e-04 DD step 3475499 load imb.: force 19.6% Step Time Lambda 3475500 69510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01147e+03 1.23381e+04 3.17234e+01 7.02032e+01 -9.11367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55012e+04 -1.53771e+04 -1.26563e+05 3.09328e+04 -9.56306e+04 Temperature Pressure (bar) Constr. rmsd 2.95888e+02 3.10356e-01 1.98438e-04 DD step 3475999 load imb.: force 19.5% Step Time Lambda 3476000 69520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05647e+03 1.20599e+04 2.50879e+01 5.66302e+01 -9.18952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44296e+04 -1.50899e+04 -1.26217e+05 3.15197e+04 -9.46970e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 2.86584e+01 2.02098e-04 DD step 3476499 load imb.: force 18.1% Step Time Lambda 3476500 69530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14323e+03 1.19882e+04 3.75378e+01 5.13883e+01 -9.13634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40715e+04 -1.51491e+04 -1.25364e+05 3.10865e+04 -9.42772e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 -6.96183e+01 1.89857e-04 DD step 3476999 load imb.: force 18.9% Step Time Lambda 3477000 69540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98089e+03 1.22475e+04 2.94091e+01 5.87211e+01 -9.10567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49522e+04 -1.52326e+04 -1.25925e+05 3.14964e+04 -9.44285e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 -2.09141e+01 1.93924e-04 DD step 3477499 load imb.: force 20.4% Step Time Lambda 3477500 69550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87607e+03 1.23596e+04 5.70095e+01 5.22768e+01 -9.07882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48668e+04 -1.52529e+04 -1.25563e+05 3.11200e+04 -9.44429e+04 Temperature Pressure (bar) Constr. rmsd 2.97678e+02 6.10541e+01 1.85737e-04 DD step 3477999 load imb.: force 18.7% Step Time Lambda 3478000 69560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99541e+03 1.21267e+04 3.46674e+01 5.36426e+01 -9.08571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45766e+04 -1.52816e+04 -1.25505e+05 3.11434e+04 -9.43615e+04 Temperature Pressure (bar) Constr. rmsd 2.97901e+02 -2.52421e+01 1.92436e-04 DD step 3478499 load imb.: force 21.1% Step Time Lambda 3478500 69570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11461e+03 1.24107e+04 3.45434e+01 5.02774e+01 -9.12100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57968e+04 -1.53937e+04 -1.26790e+05 3.10293e+04 -9.57612e+04 Temperature Pressure (bar) Constr. rmsd 2.96810e+02 1.24999e+02 1.92394e-04 DD step 3478999 load imb.: force 18.0% Step Time Lambda 3479000 69580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96503e+03 1.23584e+04 2.03761e+01 5.29486e+01 -9.15192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44231e+04 -1.53280e+04 -1.25874e+05 3.14824e+04 -9.43911e+04 Temperature Pressure (bar) Constr. rmsd 3.01145e+02 1.02309e+02 2.00330e-04 DD step 3479499 load imb.: force 20.5% Step Time Lambda 3479500 69590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10817e+03 1.24154e+04 2.44202e+01 6.59953e+01 -9.12378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50196e+04 -1.52415e+04 -1.25885e+05 3.10348e+04 -9.48501e+04 Temperature Pressure (bar) Constr. rmsd 2.96863e+02 -4.81933e+01 2.03336e-04 DD step 3479999 load imb.: force 21.2% Step Time Lambda 3480000 69600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18565e+03 1.24646e+04 2.60197e+01 6.27792e+01 -9.09677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52509e+04 -1.54630e+04 -1.25943e+05 3.15351e+04 -9.44074e+04 Temperature Pressure (bar) Constr. rmsd 3.01649e+02 -6.89100e+01 2.17305e-04 DD step 3480499 load imb.: force 19.4% Step Time Lambda 3480500 69610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09397e+03 1.22125e+04 1.79275e+01 6.14645e+01 -9.12858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44515e+04 -1.52508e+04 -1.25602e+05 3.14284e+04 -9.41738e+04 Temperature Pressure (bar) Constr. rmsd 3.00628e+02 1.31023e+01 1.90641e-04 DD step 3480999 load imb.: force 17.6% Step Time Lambda 3481000 69620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09512e+03 1.24020e+04 3.95768e+01 7.51287e+01 -9.14565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47679e+04 -1.52095e+04 -1.25822e+05 3.05103e+04 -9.53118e+04 Temperature Pressure (bar) Constr. rmsd 2.91846e+02 -6.74730e+01 1.89048e-04 DD step 3481499 load imb.: force 18.3% Step Time Lambda 3481500 69630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91941e+03 1.23044e+04 1.69245e+01 5.36331e+01 -9.11344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55237e+04 -1.52139e+04 -1.26578e+05 3.13957e+04 -9.51820e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 2.18571e+01 1.99022e-04 DD step 3481999 load imb.: force 17.6% Step Time Lambda 3482000 69640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97668e+03 1.23002e+04 2.94525e+01 9.99017e+01 -9.09042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52060e+04 -1.52379e+04 -1.25942e+05 3.08406e+04 -9.51013e+04 Temperature Pressure (bar) Constr. rmsd 2.95006e+02 1.02176e+02 1.95690e-04 DD step 3482499 load imb.: force 21.1% Step Time Lambda 3482500 69650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94714e+03 1.21888e+04 4.13838e+01 7.92625e+01 -9.08163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50222e+04 -1.51330e+04 -1.25715e+05 3.19819e+04 -9.37330e+04 Temperature Pressure (bar) Constr. rmsd 3.05923e+02 -9.56838e+01 2.03223e-04 DD step 3482999 load imb.: force 24.0% Step Time Lambda 3483000 69660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92172e+03 1.23216e+04 2.34962e+01 6.75000e+01 -9.08796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51235e+04 -1.52121e+04 -1.25881e+05 3.16387e+04 -9.42422e+04 Temperature Pressure (bar) Constr. rmsd 3.02640e+02 8.50328e+01 1.97380e-04 DD step 3483499 load imb.: force 18.9% Step Time Lambda 3483500 69670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10175e+03 1.21209e+04 2.87845e+01 3.80918e+01 -9.08214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42063e+04 -1.50638e+04 -1.24802e+05 3.14926e+04 -9.33094e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 7.42417e+01 1.94902e-04 DD step 3483999 load imb.: force 20.2% Step Time Lambda 3484000 69680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03344e+03 1.24568e+04 2.11093e+01 5.99286e+01 -9.10171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52122e+04 -1.52724e+04 -1.25930e+05 3.16648e+04 -9.42657e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 -6.00092e+01 2.05310e-04 DD step 3484499 load imb.: force 17.3% Step Time Lambda 3484500 69690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06867e+03 1.22751e+04 3.11529e+01 6.91324e+01 -9.11372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47040e+04 -1.53267e+04 -1.25724e+05 3.15162e+04 -9.42078e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 -8.91220e+01 2.08503e-04 DD step 3484999 load imb.: force 21.5% Step Time Lambda 3485000 69700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85669e+03 1.24746e+04 2.34249e+01 5.95157e+01 -9.12254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44349e+04 -1.52721e+04 -1.25518e+05 3.14987e+04 -9.40194e+04 Temperature Pressure (bar) Constr. rmsd 3.01300e+02 -5.75949e+01 1.93981e-04 DD step 3485499 load imb.: force 19.8% Step Time Lambda 3485500 69710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06235e+03 1.23473e+04 3.09651e+01 6.98573e+01 -9.09770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53808e+04 -1.54127e+04 -1.26260e+05 3.15191e+04 -9.47410e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 -1.83827e+01 2.00036e-04 DD step 3485999 load imb.: force 18.7% Step Time Lambda 3486000 69720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81083e+03 1.22097e+04 5.50995e+01 7.38643e+01 -9.07977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42240e+04 -1.51096e+04 -1.24982e+05 3.16444e+04 -9.33374e+04 Temperature Pressure (bar) Constr. rmsd 3.02694e+02 -1.08806e+01 2.18606e-04 DD step 3486499 load imb.: force 22.6% Step Time Lambda 3486500 69730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02808e+03 1.24141e+04 2.26276e+01 5.74875e+01 -9.18160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45562e+04 -1.52478e+04 -1.26098e+05 3.10253e+04 -9.50723e+04 Temperature Pressure (bar) Constr. rmsd 2.96772e+02 4.35208e+01 1.87225e-04 DD step 3486999 load imb.: force 19.0% Step Time Lambda 3487000 69740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05423e+03 1.21542e+04 3.05891e+01 5.17344e+01 -9.05951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48500e+04 -1.53280e+04 -1.25482e+05 3.18581e+04 -9.36241e+04 Temperature Pressure (bar) Constr. rmsd 3.04739e+02 4.69824e-02 2.00983e-04 DD step 3487499 load imb.: force 19.9% Step Time Lambda 3487500 69750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14110e+03 1.23295e+04 2.79089e+01 6.37432e+01 -9.12089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49523e+04 -1.54098e+04 -1.26009e+05 3.15166e+04 -9.44921e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 -4.11757e+01 2.01783e-04 DD step 3487999 load imb.: force 20.7% Step Time Lambda 3488000 69760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04204e+03 1.22683e+04 5.95797e+01 8.38221e+01 -9.15245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49769e+04 -1.53002e+04 -1.26348e+05 3.12189e+04 -9.51289e+04 Temperature Pressure (bar) Constr. rmsd 2.98624e+02 -5.50400e+01 2.12752e-04 DD step 3488499 load imb.: force 17.7% Step Time Lambda 3488500 69770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03755e+03 1.23753e+04 3.28231e+01 5.66393e+01 -9.13182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47198e+04 -1.52249e+04 -1.25761e+05 3.15093e+04 -9.42513e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 2.14643e+01 1.91340e-04 DD step 3488999 load imb.: force 19.1% Step Time Lambda 3489000 69780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24668e+03 1.22359e+04 3.95904e+01 5.11224e+01 -9.12988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47457e+04 -1.52351e+04 -1.25706e+05 3.09749e+04 -9.47315e+04 Temperature Pressure (bar) Constr. rmsd 2.96290e+02 3.15697e+01 1.85506e-04 DD step 3489499 load imb.: force 20.4% Step Time Lambda 3489500 69790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04832e+03 1.23473e+04 4.44577e+01 5.72160e+01 -9.08017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48485e+04 -1.53233e+04 -1.25476e+05 3.17117e+04 -9.37645e+04 Temperature Pressure (bar) Constr. rmsd 3.03337e+02 -6.17448e+01 2.04677e-04 DD step 3489999 load imb.: force 18.6% Step Time Lambda 3490000 69800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09329e+03 1.24491e+04 6.41703e+01 6.66361e+01 -9.07543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51708e+04 -1.54020e+04 -1.25654e+05 3.17298e+04 -9.39241e+04 Temperature Pressure (bar) Constr. rmsd 3.03511e+02 -6.16118e+01 2.13721e-04 DD step 3490499 load imb.: force 16.8% Step Time Lambda 3490500 69810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98333e+03 1.21685e+04 4.07306e+01 4.96337e+01 -9.10034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44681e+04 -1.49816e+04 -1.25211e+05 3.14849e+04 -9.37260e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 -4.66971e+01 1.94904e-04 DD step 3490999 load imb.: force 20.1% Step Time Lambda 3491000 69820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10179e+03 1.22829e+04 4.30236e+01 8.56939e+01 -9.07409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49052e+04 -1.53863e+04 -1.25519e+05 3.16221e+04 -9.38969e+04 Temperature Pressure (bar) Constr. rmsd 3.02481e+02 -9.01364e+00 2.02537e-04 DD step 3491499 load imb.: force 17.5% Step Time Lambda 3491500 69830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11866e+03 1.23318e+04 3.88824e+01 6.78810e+01 -9.07103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47803e+04 -1.52657e+04 -1.25199e+05 3.13425e+04 -9.38565e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 -1.03534e+01 2.07077e-04 DD step 3491999 load imb.: force 20.7% Step Time Lambda 3492000 69840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09768e+03 1.21397e+04 4.62662e+01 5.91388e+01 -9.09370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45092e+04 -1.51179e+04 -1.25221e+05 3.14072e+04 -9.38140e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 -1.92351e+01 1.99036e-04 DD step 3492499 load imb.: force 18.5% Step Time Lambda 3492500 69850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09855e+03 1.23207e+04 3.41711e+01 7.73808e+01 -9.13417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45858e+04 -1.51297e+04 -1.25526e+05 3.15856e+04 -9.39409e+04 Temperature Pressure (bar) Constr. rmsd 3.02132e+02 -9.37838e+01 1.97719e-04 DD step 3492999 load imb.: force 18.7% Step Time Lambda 3493000 69860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78748e+03 1.27009e+04 4.20743e+01 4.77162e+01 -9.05249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54902e+04 -1.53088e+04 -1.25746e+05 3.19744e+04 -9.37714e+04 Temperature Pressure (bar) Constr. rmsd 3.05850e+02 -7.59874e+01 2.09006e-04 DD step 3493499 load imb.: force 18.1% Step Time Lambda 3493500 69870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01723e+03 1.23304e+04 5.32362e+01 6.53506e+01 -9.13135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47718e+04 -1.52872e+04 -1.25906e+05 3.12620e+04 -9.46443e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 5.65039e+01 2.04539e-04 DD step 3493999 load imb.: force 20.0% Step Time Lambda 3494000 69880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14330e+03 1.23441e+04 4.02911e+01 7.02833e+01 -9.05903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44550e+04 -1.51989e+04 -1.24646e+05 3.06296e+04 -9.40166e+04 Temperature Pressure (bar) Constr. rmsd 2.92987e+02 2.21954e+01 1.75034e-04 DD step 3494499 load imb.: force 20.8% Step Time Lambda 3494500 69890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21402e+03 1.22281e+04 3.83924e+01 7.35678e+01 -9.12966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49050e+04 -1.52274e+04 -1.25875e+05 3.20107e+04 -9.38642e+04 Temperature Pressure (bar) Constr. rmsd 3.06198e+02 -1.39662e+01 2.05068e-04 DD step 3494999 load imb.: force 18.9% Step Time Lambda 3495000 69900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87943e+03 1.21928e+04 3.62479e+01 8.72222e+01 -9.06414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50105e+04 -1.51926e+04 -1.25649e+05 3.11649e+04 -9.44839e+04 Temperature Pressure (bar) Constr. rmsd 2.98107e+02 3.56879e+00 2.09991e-04 DD step 3495499 load imb.: force 20.5% Step Time Lambda 3495500 69910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14704e+03 1.24116e+04 6.19260e+01 5.94193e+01 -9.09714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52362e+04 -1.52128e+04 -1.25740e+05 3.06397e+04 -9.51008e+04 Temperature Pressure (bar) Constr. rmsd 2.93083e+02 3.45397e+01 1.93343e-04 DD step 3495999 load imb.: force 19.4% Step Time Lambda 3496000 69920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95531e+03 1.24594e+04 5.62703e+01 5.68784e+01 -9.08351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51100e+04 -1.53030e+04 -1.25720e+05 3.14929e+04 -9.42274e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 1.65455e+01 1.97542e-04 DD step 3496499 load imb.: force 22.5% Step Time Lambda 3496500 69930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94993e+03 1.23204e+04 4.06174e+01 6.19723e+01 -9.08423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51233e+04 -1.51973e+04 -1.25790e+05 3.15606e+04 -9.42294e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 9.51340e+01 1.97613e-04 DD step 3496999 load imb.: force 24.4% Step Time Lambda 3497000 69940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11326e+03 1.19864e+04 3.57054e+01 5.60100e+01 -9.09030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41610e+04 -1.52503e+04 -1.25123e+05 3.19713e+04 -9.31516e+04 Temperature Pressure (bar) Constr. rmsd 3.05821e+02 -5.33971e+01 1.99723e-04 DD step 3497499 load imb.: force 21.0% Step Time Lambda 3497500 69950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99123e+03 1.22535e+04 5.38698e+01 7.44083e+01 -9.12623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44974e+04 -1.53097e+04 -1.25696e+05 3.13748e+04 -9.43216e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 6.48217e+00 1.89654e-04 DD step 3497999 load imb.: force 20.5% Step Time Lambda 3498000 69960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06753e+03 1.24673e+04 4.73715e+01 4.79610e+01 -9.10671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53618e+04 -1.53201e+04 -1.26119e+05 3.15082e+04 -9.46107e+04 Temperature Pressure (bar) Constr. rmsd 3.01391e+02 8.92810e+01 2.00885e-04 DD step 3498499 load imb.: force 20.8% Step Time Lambda 3498500 69970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14722e+03 1.23722e+04 4.39253e+01 5.31996e+01 -9.15957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43850e+04 -1.53375e+04 -1.25702e+05 3.14712e+04 -9.42304e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 -3.80703e+01 2.12183e-04 DD step 3498999 load imb.: force 21.4% Step Time Lambda 3499000 69980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13475e+03 1.23124e+04 4.01724e+01 5.48512e+01 -9.16140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45513e+04 -1.53635e+04 -1.25987e+05 3.10657e+04 -9.49210e+04 Temperature Pressure (bar) Constr. rmsd 2.97158e+02 -8.51818e+01 1.90634e-04 DD step 3499499 load imb.: force 21.5% Step Time Lambda 3499500 69990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20098e+03 1.24623e+04 5.06882e+01 5.95954e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54726e+04 -1.53751e+04 -1.26132e+05 3.11727e+04 -9.49594e+04 Temperature Pressure (bar) Constr. rmsd 2.98182e+02 1.87845e+00 1.99602e-04 DD step 3499999 load imb.: force 19.8% Step Time Lambda 3500000 70000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96567e+03 1.22567e+04 3.84855e+01 4.53031e+01 -9.12996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52631e+04 -1.52435e+04 -1.26500e+05 3.15796e+04 -9.49205e+04 Temperature Pressure (bar) Constr. rmsd 3.02074e+02 -5.79275e+01 1.98135e-04 DD step 3500499 load imb.: force 17.3% Step Time Lambda 3500500 70010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10673e+03 1.21200e+04 4.81860e+01 5.13435e+01 -9.10233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47040e+04 -1.52337e+04 -1.25635e+05 3.13025e+04 -9.43323e+04 Temperature Pressure (bar) Constr. rmsd 2.99424e+02 -2.31706e+01 2.01842e-04 DD step 3500999 load imb.: force 18.6% Step Time Lambda 3501000 70020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03542e+03 1.23094e+04 4.85325e+01 7.15801e+01 -9.14040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46890e+04 -1.53625e+04 -1.25991e+05 3.13412e+04 -9.46494e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -5.77503e+01 1.91857e-04 DD step 3501499 load imb.: force 20.0% Step Time Lambda 3501500 70030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89490e+03 1.23068e+04 4.12112e+01 5.36699e+01 -9.12533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49359e+04 -1.52767e+04 -1.26169e+05 3.10385e+04 -9.51308e+04 Temperature Pressure (bar) Constr. rmsd 2.96898e+02 5.35441e+00 2.02454e-04 DD step 3501999 load imb.: force 19.0% Step Time Lambda 3502000 70040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14078e+03 1.24468e+04 4.37351e+01 5.47740e+01 -9.18900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48969e+04 -1.53015e+04 -1.26402e+05 3.12545e+04 -9.51479e+04 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 5.99711e+01 2.07904e-04 DD step 3502499 load imb.: force 20.5% Step Time Lambda 3502500 70050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00767e+03 1.23645e+04 4.56456e+01 7.24990e+01 -9.11892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50891e+04 -1.52896e+04 -1.26078e+05 3.12665e+04 -9.48111e+04 Temperature Pressure (bar) Constr. rmsd 2.99079e+02 4.39411e+01 1.92068e-04 DD step 3502999 load imb.: force 19.4% Step Time Lambda 3503000 70060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91514e+03 1.22128e+04 2.72397e+01 5.23081e+01 -9.11553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49582e+04 -1.52403e+04 -1.26146e+05 3.09363e+04 -9.52100e+04 Temperature Pressure (bar) Constr. rmsd 2.95921e+02 -6.51882e+00 1.85543e-04 DD step 3503499 load imb.: force 21.8% Step Time Lambda 3503500 70070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01191e+03 1.23596e+04 3.07342e+01 7.17509e+01 -9.10540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54693e+04 -1.53387e+04 -1.26388e+05 3.15540e+04 -9.48339e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 5.96022e+01 1.96336e-04 DD step 3503999 load imb.: force 20.5% Step Time Lambda 3504000 70080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11297e+03 1.23536e+04 2.78190e+01 6.33382e+01 -9.20552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47395e+04 -1.53548e+04 -1.26592e+05 3.13580e+04 -9.52338e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 -4.31073e+01 1.94837e-04 DD step 3504499 load imb.: force 19.1% Step Time Lambda 3504500 70090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13641e+03 1.24015e+04 3.36941e+01 7.97800e+01 -9.17864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49711e+04 -1.53656e+04 -1.26472e+05 3.12779e+04 -9.51938e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 -9.64044e+01 1.93793e-04 DD step 3504999 load imb.: force 16.0% Step Time Lambda 3505000 70100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03695e+03 1.20260e+04 4.23854e+01 6.76162e+01 -9.11782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44377e+04 -1.50676e+04 -1.25511e+05 3.11181e+04 -9.43925e+04 Temperature Pressure (bar) Constr. rmsd 2.97660e+02 5.11615e+01 1.82343e-04 DD step 3505499 load imb.: force 18.6% Step Time Lambda 3505500 70110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07245e+03 1.23031e+04 2.87219e+01 7.47214e+01 -9.15570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51203e+04 -1.53390e+04 -1.26537e+05 3.12498e+04 -9.52876e+04 Temperature Pressure (bar) Constr. rmsd 2.98920e+02 9.78474e+00 1.95662e-04 DD step 3505999 load imb.: force 19.6% Step Time Lambda 3506000 70120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26671e+03 1.22633e+04 4.60975e+01 6.22969e+01 -9.17745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45957e+04 -1.53841e+04 -1.26116e+05 3.14122e+04 -9.47037e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 -2.86449e+00 1.91931e-04 DD step 3506499 load imb.: force 18.4% Step Time Lambda 3506500 70130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98405e+03 1.20888e+04 4.99982e+01 8.82983e+01 -9.09492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53341e+04 -1.51360e+04 -1.26208e+05 3.15908e+04 -9.46174e+04 Temperature Pressure (bar) Constr. rmsd 3.02181e+02 1.25215e+02 2.00953e-04 DD step 3506999 load imb.: force 18.7% Step Time Lambda 3507000 70140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18489e+03 1.21110e+04 5.41696e+01 7.92448e+01 -9.15637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43726e+04 -1.52397e+04 -1.25747e+05 3.15256e+04 -9.42211e+04 Temperature Pressure (bar) Constr. rmsd 3.01557e+02 2.43241e+01 2.02678e-04 DD step 3507499 load imb.: force 19.7% Step Time Lambda 3507500 70150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04335e+03 1.21089e+04 3.70816e+01 6.93173e+01 -9.13510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41310e+04 -1.52201e+04 -1.25444e+05 3.15766e+04 -9.38670e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 9.52141e+01 2.01064e-04 DD step 3507999 load imb.: force 19.9% Step Time Lambda 3508000 70160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16621e+03 1.21300e+04 3.17302e+01 7.99290e+01 -9.14843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44243e+04 -1.51906e+04 -1.25691e+05 3.16984e+04 -9.39929e+04 Temperature Pressure (bar) Constr. rmsd 3.03211e+02 3.63868e+01 1.82290e-04 DD step 3508499 load imb.: force 24.4% Step Time Lambda 3508500 70170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13485e+03 1.23755e+04 2.35459e+01 7.12927e+01 -9.07683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53360e+04 -1.53721e+04 -1.25871e+05 3.10767e+04 -9.47944e+04 Temperature Pressure (bar) Constr. rmsd 2.97264e+02 2.24641e+01 1.89155e-04 DD step 3508999 load imb.: force 23.3% Step Time Lambda 3509000 70180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95643e+03 1.22336e+04 3.12806e+01 8.53193e+01 -9.12861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50133e+04 -1.52514e+04 -1.26244e+05 3.09675e+04 -9.52767e+04 Temperature Pressure (bar) Constr. rmsd 2.96219e+02 2.69684e+01 1.91499e-04 DD step 3509499 load imb.: force 24.2% Step Time Lambda 3509500 70190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08792e+03 1.21526e+04 5.12412e+01 8.86780e+01 -9.15758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45859e+04 -1.51441e+04 -1.25925e+05 3.10222e+04 -9.49032e+04 Temperature Pressure (bar) Constr. rmsd 2.96742e+02 1.65367e+01 1.94591e-04 DD step 3509999 load imb.: force 19.9% Step Time Lambda 3510000 70200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02797e+03 1.21500e+04 4.37292e+01 4.96301e+01 -9.11651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47728e+04 -1.53081e+04 -1.25975e+05 3.13393e+04 -9.46354e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 -7.32512e+01 2.06528e-04 DD step 3510499 load imb.: force 19.6% Step Time Lambda 3510500 70210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85616e+03 1.23086e+04 3.88040e+01 5.36875e+01 -9.11728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46730e+04 -1.52518e+04 -1.25840e+05 3.12221e+04 -9.46182e+04 Temperature Pressure (bar) Constr. rmsd 2.98654e+02 -3.46151e+01 2.09975e-04 DD step 3510999 load imb.: force 20.6% Step Time Lambda 3511000 70220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98162e+03 1.21985e+04 3.10287e+01 5.22235e+01 -9.10278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47774e+04 -1.52422e+04 -1.25784e+05 3.11888e+04 -9.45953e+04 Temperature Pressure (bar) Constr. rmsd 2.98336e+02 -1.07808e+01 1.90764e-04 DD step 3511499 load imb.: force 16.2% Step Time Lambda 3511500 70230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35691e+03 1.22523e+04 2.60824e+01 6.68826e+01 -9.12298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48946e+04 -1.53569e+04 -1.25779e+05 3.12364e+04 -9.45428e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 4.88188e+01 1.91774e-04 DD step 3511999 load imb.: force 17.7% Step Time Lambda 3512000 70240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15167e+03 1.22144e+04 2.46755e+01 6.28523e+01 -9.11852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50617e+04 -1.52458e+04 -1.26039e+05 3.12964e+04 -9.47428e+04 Temperature Pressure (bar) Constr. rmsd 2.99365e+02 6.26814e+01 1.88094e-04 DD step 3512499 load imb.: force 18.1% Step Time Lambda 3512500 70250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95142e+03 1.21470e+04 4.30344e+01 5.50472e+01 -9.10537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49413e+04 -1.50343e+04 -1.25833e+05 3.14233e+04 -9.44097e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 1.48734e+01 2.01198e-04 DD step 3512999 load imb.: force 21.0% Step Time Lambda 3513000 70260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94820e+03 1.21266e+04 3.69270e+01 5.36699e+01 -9.10820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52028e+04 -1.52332e+04 -1.26353e+05 3.13869e+04 -9.49657e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 3.11477e+01 2.03572e-04 DD step 3513499 load imb.: force 20.3% Step Time Lambda 3513500 70270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78388e+03 1.21910e+04 3.77397e+01 5.12627e+01 -9.09165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50654e+04 -1.52774e+04 -1.26195e+05 3.18752e+04 -9.43202e+04 Temperature Pressure (bar) Constr. rmsd 3.04902e+02 9.61549e+00 2.02130e-04 DD step 3513999 load imb.: force 17.9% Step Time Lambda 3514000 70280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99592e+03 1.22795e+04 4.12990e+01 6.27493e+01 -9.09156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43929e+04 -1.51685e+04 -1.25098e+05 3.14620e+04 -9.36356e+04 Temperature Pressure (bar) Constr. rmsd 3.00949e+02 -7.35359e+00 1.92510e-04 DD step 3514499 load imb.: force 18.6% Step Time Lambda 3514500 70290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17199e+03 1.23441e+04 2.27546e+01 7.36557e+01 -9.14869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55420e+04 -1.54335e+04 -1.26850e+05 3.12707e+04 -9.55792e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 2.88223e+01 1.99532e-04 DD step 3514999 load imb.: force 19.8% Step Time Lambda 3515000 70300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02368e+03 1.22941e+04 4.34691e+01 4.30610e+01 -9.14208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45519e+04 -1.52120e+04 -1.25780e+05 3.14580e+04 -9.43224e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 -4.90667e+00 1.92230e-04 DD step 3515499 load imb.: force 17.7% Step Time Lambda 3515500 70310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04139e+03 1.21077e+04 3.60796e+01 8.62551e+01 -9.05019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45863e+04 -1.52269e+04 -1.25044e+05 3.16043e+04 -9.34394e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 -1.21623e+02 1.92299e-04 DD step 3515999 load imb.: force 18.6% Step Time Lambda 3516000 70320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14268e+03 1.24669e+04 2.84409e+01 4.85827e+01 -9.13584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54459e+04 -1.54610e+04 -1.26579e+05 3.15675e+04 -9.50112e+04 Temperature Pressure (bar) Constr. rmsd 3.01958e+02 -5.82910e+01 1.99024e-04 DD step 3516499 load imb.: force 17.8% Step Time Lambda 3516500 70330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07423e+03 1.21732e+04 3.21171e+01 5.11237e+01 -9.15971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46379e+04 -1.52553e+04 -1.26160e+05 3.17633e+04 -9.43962e+04 Temperature Pressure (bar) Constr. rmsd 3.03832e+02 -1.71268e+01 1.92794e-04 DD step 3516999 load imb.: force 18.8% Step Time Lambda 3517000 70340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07256e+03 1.22109e+04 4.40872e+01 5.79041e+01 -9.07785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57009e+04 -1.52546e+04 -1.26349e+05 3.16039e+04 -9.47446e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 5.73421e+01 2.01410e-04 DD step 3517499 load imb.: force 22.1% Step Time Lambda 3517500 70350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26121e+03 1.23310e+04 3.69770e+01 6.80259e+01 -9.14324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52574e+04 -1.53437e+04 -1.26336e+05 3.09769e+04 -9.53594e+04 Temperature Pressure (bar) Constr. rmsd 2.96309e+02 1.35280e+02 1.99098e-04 DD step 3517999 load imb.: force 19.6% Step Time Lambda 3518000 70360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10501e+03 1.21811e+04 3.17415e+01 6.66649e+01 -9.10190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44020e+04 -1.52185e+04 -1.25255e+05 3.09821e+04 -9.42729e+04 Temperature Pressure (bar) Constr. rmsd 2.96359e+02 -1.15422e+01 1.86528e-04 DD step 3518499 load imb.: force 16.7% Step Time Lambda 3518500 70370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23812e+03 1.19116e+04 4.42909e+01 8.53987e+01 -9.14543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42021e+04 -1.52469e+04 -1.25624e+05 3.07943e+04 -9.48297e+04 Temperature Pressure (bar) Constr. rmsd 2.94562e+02 3.89422e+01 1.92842e-04 DD step 3518999 load imb.: force 18.2% Step Time Lambda 3519000 70380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28018e+03 1.21192e+04 2.29566e+01 6.14868e+01 -9.10094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46227e+04 -1.52990e+04 -1.25447e+05 3.16619e+04 -9.37854e+04 Temperature Pressure (bar) Constr. rmsd 3.02862e+02 -5.62616e+01 1.97478e-04 DD step 3519499 load imb.: force 21.7% Step Time Lambda 3519500 70390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12661e+03 1.22776e+04 4.15460e+01 4.07688e+01 -9.10063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44855e+04 -1.53227e+04 -1.25328e+05 3.16645e+04 -9.36635e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 2.92108e+01 1.95184e-04 DD step 3519999 load imb.: force 20.4% Step Time Lambda 3520000 70400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05044e+03 1.21802e+04 4.19262e+01 7.20717e+01 -9.02132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55462e+04 -1.52277e+04 -1.25643e+05 3.16377e+04 -9.40048e+04 Temperature Pressure (bar) Constr. rmsd 3.02630e+02 6.70224e+01 1.99045e-04 DD step 3520499 load imb.: force 21.9% Step Time Lambda 3520500 70410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30379e+03 1.22169e+04 2.76833e+01 6.77908e+01 -9.07886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46727e+04 -1.54434e+04 -1.25289e+05 3.16641e+04 -9.36246e+04 Temperature Pressure (bar) Constr. rmsd 3.02882e+02 5.27930e+01 2.03446e-04 DD step 3520999 load imb.: force 21.2% Step Time Lambda 3521000 70420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17066e+03 1.23587e+04 3.19167e+01 7.15436e+01 -9.12327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54141e+04 -1.52750e+04 -1.26289e+05 3.11754e+04 -9.51135e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 2.96107e+01 2.07759e-04 DD step 3521499 load imb.: force 18.0% Step Time Lambda 3521500 70430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08830e+03 1.22535e+04 3.64897e+01 6.93354e+01 -9.17642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47542e+04 -1.53216e+04 -1.26392e+05 3.13532e+04 -9.50392e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 1.25102e+01 1.97949e-04 DD step 3521999 load imb.: force 16.3% Step Time Lambda 3522000 70440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22191e+03 1.23328e+04 2.42414e+01 5.45934e+01 -9.03973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50473e+04 -1.53555e+04 -1.25167e+05 3.12677e+04 -9.38990e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 -1.87033e+01 2.08140e-04 DD step 3522499 load imb.: force 19.0% Step Time Lambda 3522500 70450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08230e+03 1.24199e+04 4.16796e+01 7.80551e+01 -9.14282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48535e+04 -1.54867e+04 -1.26146e+05 3.08388e+04 -9.53076e+04 Temperature Pressure (bar) Constr. rmsd 2.94988e+02 6.20621e+01 1.98020e-04 DD step 3522999 load imb.: force 20.4% Step Time Lambda 3523000 70460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01578e+03 1.22315e+04 4.22772e+01 5.54156e+01 -9.17912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41625e+04 -1.50533e+04 -1.25662e+05 3.16534e+04 -9.40087e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 1.09678e+01 2.17752e-04 DD step 3523499 load imb.: force 18.2% Step Time Lambda 3523500 70470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17289e+03 1.24534e+04 3.39076e+01 6.10344e+01 -9.13782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47932e+04 -1.53798e+04 -1.25830e+05 3.09698e+04 -9.48601e+04 Temperature Pressure (bar) Constr. rmsd 2.96241e+02 -1.41434e+01 1.84205e-04 DD step 3523999 load imb.: force 18.8% Step Time Lambda 3524000 70480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00171e+03 1.21542e+04 2.60221e+01 6.04430e+01 -9.14894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47998e+04 -1.52266e+04 -1.26273e+05 3.14081e+04 -9.48654e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 -1.29704e+02 1.88468e-04 DD step 3524499 load imb.: force 20.0% Step Time Lambda 3524500 70490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03045e+03 1.23377e+04 3.69537e+01 8.09934e+01 -9.08020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53890e+04 -1.52767e+04 -1.25982e+05 3.15014e+04 -9.44802e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 3.45664e+01 1.95247e-04 DD step 3524999 load imb.: force 20.2% Step Time Lambda 3525000 70500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95629e+03 1.21607e+04 3.26673e+01 1.00086e+02 -9.15460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47485e+04 -1.52998e+04 -1.26345e+05 3.11454e+04 -9.51992e+04 Temperature Pressure (bar) Constr. rmsd 2.97921e+02 -2.03365e-01 1.81922e-04 DD step 3525499 load imb.: force 20.4% Step Time Lambda 3525500 70510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13288e+03 1.24089e+04 4.92383e+01 5.47540e+01 -9.15127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53011e+04 -1.53135e+04 -1.26482e+05 3.11589e+04 -9.53226e+04 Temperature Pressure (bar) Constr. rmsd 2.98050e+02 4.96202e+01 1.98493e-04 DD step 3525999 load imb.: force 21.2% Step Time Lambda 3526000 70520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09197e+03 1.21688e+04 3.28624e+01 6.63881e+01 -9.13104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51447e+04 -1.52048e+04 -1.26300e+05 3.11215e+04 -9.51785e+04 Temperature Pressure (bar) Constr. rmsd 2.97692e+02 -1.02300e+02 1.86870e-04 DD step 3526499 load imb.: force 18.8% Step Time Lambda 3526500 70530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12961e+03 1.23268e+04 2.98508e+01 5.47393e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44649e+04 -1.53170e+04 -1.25399e+05 3.12261e+04 -9.41732e+04 Temperature Pressure (bar) Constr. rmsd 2.98693e+02 -8.77901e+01 1.95672e-04 DD step 3526999 load imb.: force 17.2% Step Time Lambda 3527000 70540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05062e+03 1.19573e+04 2.17992e+01 5.42826e+01 -9.13467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48414e+04 -1.52132e+04 -1.26317e+05 3.14187e+04 -9.48987e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 -2.64127e+01 1.96037e-04 DD step 3527499 load imb.: force 20.0% Step Time Lambda 3527500 70550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28987e+03 1.24566e+04 4.04434e+01 5.05995e+01 -9.15384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46650e+04 -1.52870e+04 -1.25653e+05 3.15922e+04 -9.40606e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 -1.25943e+01 2.04672e-04 DD step 3527999 load imb.: force 22.8% Step Time Lambda 3528000 70560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15817e+03 1.21758e+04 2.18872e+01 5.79086e+01 -9.11533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43401e+04 -1.51819e+04 -1.25262e+05 3.10089e+04 -9.42527e+04 Temperature Pressure (bar) Constr. rmsd 2.96615e+02 -3.90578e+01 1.83374e-04 DD step 3528499 load imb.: force 19.8% Step Time Lambda 3528500 70570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02033e+03 1.23683e+04 3.37298e+01 6.76923e+01 -9.13777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50477e+04 -1.52309e+04 -1.26166e+05 3.14948e+04 -9.46714e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 -1.01728e+02 1.86308e-04 DD step 3528999 load imb.: force 18.2% Step Time Lambda 3529000 70580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87704e+03 1.24839e+04 4.06793e+01 3.80898e+01 -9.08411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52332e+04 -1.52227e+04 -1.25857e+05 3.15247e+04 -9.43326e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 -2.55616e+01 1.95032e-04 DD step 3529499 load imb.: force 24.0% Step Time Lambda 3529500 70590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05487e+03 1.23687e+04 4.39735e+01 6.26312e+01 -9.12774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51528e+04 -1.53541e+04 -1.26254e+05 3.13753e+04 -9.48789e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 3.54852e+01 2.05812e-04 DD step 3529999 load imb.: force 20.8% Step Time Lambda 3530000 70600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14934e+03 1.20075e+04 2.98203e+01 4.40011e+01 -9.08258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47673e+04 -1.52184e+04 -1.25581e+05 3.10558e+04 -9.45251e+04 Temperature Pressure (bar) Constr. rmsd 2.97063e+02 8.28067e+00 1.93082e-04 DD step 3530499 load imb.: force 20.1% Step Time Lambda 3530500 70610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09453e+03 1.21380e+04 2.68430e+01 5.02131e+01 -9.12343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52693e+04 -1.52689e+04 -1.26463e+05 3.17213e+04 -9.47417e+04 Temperature Pressure (bar) Constr. rmsd 3.03430e+02 4.78156e+01 1.95037e-04 DD step 3530999 load imb.: force 24.1% Step Time Lambda 3531000 70620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09998e+03 1.20526e+04 3.17014e+01 5.04813e+01 -9.15394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42350e+04 -1.52126e+04 -1.25752e+05 3.15549e+04 -9.41973e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 -3.49483e+01 1.97074e-04 DD step 3531499 load imb.: force 19.3% Step Time Lambda 3531500 70630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90611e+03 1.22993e+04 3.27503e+01 7.07929e+01 -9.11267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46769e+04 -1.52029e+04 -1.25697e+05 3.20643e+04 -9.36331e+04 Temperature Pressure (bar) Constr. rmsd 3.06711e+02 -2.80801e+01 1.99455e-04 DD step 3531999 load imb.: force 19.3% Step Time Lambda 3532000 70640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16988e+03 1.23437e+04 3.36954e+01 5.23771e+01 -9.12388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50308e+04 -1.52584e+04 -1.25928e+05 3.16696e+04 -9.42588e+04 Temperature Pressure (bar) Constr. rmsd 3.02935e+02 -4.40382e+01 1.94294e-04 DD step 3532499 load imb.: force 19.7% Step Time Lambda 3532500 70650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07556e+03 1.24442e+04 4.62712e+01 6.71951e+01 -9.08615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55372e+04 -1.53770e+04 -1.26142e+05 3.13641e+04 -9.47783e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 3.62086e+01 1.97927e-04 DD step 3532999 load imb.: force 19.9% Step Time Lambda 3533000 70660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06296e+03 1.22614e+04 2.86838e+01 5.35471e+01 -9.10128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55929e+04 -1.53424e+04 -1.26542e+05 3.17488e+04 -9.47927e+04 Temperature Pressure (bar) Constr. rmsd 3.03693e+02 -1.40280e+01 1.92251e-04 DD step 3533499 load imb.: force 19.1% Step Time Lambda 3533500 70670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00895e+03 1.20765e+04 5.43856e+01 7.82409e+01 -9.08686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44296e+04 -1.50036e+04 -1.25084e+05 3.09143e+04 -9.41694e+04 Temperature Pressure (bar) Constr. rmsd 2.95711e+02 -3.67791e+00 1.90058e-04 DD step 3533999 load imb.: force 17.3% Step Time Lambda 3534000 70680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09810e+03 1.22550e+04 2.97700e+01 8.98773e+01 -9.11686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47827e+04 -1.52378e+04 -1.25716e+05 3.06020e+04 -9.51143e+04 Temperature Pressure (bar) Constr. rmsd 2.92723e+02 -3.29063e+01 1.90528e-04 DD step 3534499 load imb.: force 20.0% Step Time Lambda 3534500 70690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05044e+03 1.21900e+04 3.88409e+01 7.72572e+01 -9.12278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.52409e+04 -1.25836e+05 3.14327e+04 -9.44028e+04 Temperature Pressure (bar) Constr. rmsd 3.00669e+02 1.96126e+01 1.86036e-04 DD step 3534999 load imb.: force 20.9% Step Time Lambda 3535000 70700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12176e+03 1.19257e+04 4.57553e+01 6.11142e+01 -9.16049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41602e+04 -1.52442e+04 -1.25855e+05 3.14728e+04 -9.43821e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 -6.17190e+01 1.94809e-04 DD step 3535499 load imb.: force 21.2% Step Time Lambda 3535500 70710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08508e+03 1.22142e+04 3.73111e+01 7.84605e+01 -9.12328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47293e+04 -1.52415e+04 -1.25789e+05 3.14918e+04 -9.42968e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 2.58188e+01 2.00511e-04 DD step 3535999 load imb.: force 18.9% Step Time Lambda 3536000 70720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14283e+03 1.23770e+04 3.49053e+01 7.97197e+01 -9.11587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48296e+04 -1.54618e+04 -1.25816e+05 3.16427e+04 -9.41730e+04 Temperature Pressure (bar) Constr. rmsd 3.02678e+02 1.78394e+01 1.97844e-04 DD step 3536499 load imb.: force 18.1% Step Time Lambda 3536500 70730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03216e+03 1.24582e+04 3.96659e+01 7.13349e+01 -9.09292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52779e+04 -1.53017e+04 -1.25908e+05 3.14339e+04 -9.44736e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 -4.11342e+01 2.02023e-04 DD step 3536999 load imb.: force 19.1% Step Time Lambda 3537000 70740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85842e+03 1.21757e+04 2.24797e+01 7.32369e+01 -9.08752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48579e+04 -1.52623e+04 -1.25866e+05 3.16258e+04 -9.42398e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 4.18663e+01 1.97004e-04 DD step 3537499 load imb.: force 22.5% Step Time Lambda 3537500 70750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09572e+03 1.24549e+04 2.97285e+01 6.22178e+01 -9.07233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51001e+04 -1.54321e+04 -1.25613e+05 3.16671e+04 -9.39459e+04 Temperature Pressure (bar) Constr. rmsd 3.02911e+02 -4.36886e+01 1.90678e-04 DD step 3537999 load imb.: force 19.9% Step Time Lambda 3538000 70760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96414e+03 1.23817e+04 3.51214e+01 5.31741e+01 -9.11149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47420e+04 -1.52554e+04 -1.25678e+05 3.13186e+04 -9.43595e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 8.17232e+01 1.96440e-04 DD step 3538499 load imb.: force 19.0% Step Time Lambda 3538500 70770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16214e+03 1.21454e+04 1.95963e+01 5.51422e+01 -9.07997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49599e+04 -1.54277e+04 -1.25805e+05 3.14224e+04 -9.43826e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -1.74921e+01 1.88258e-04 DD step 3538999 load imb.: force 20.2% Step Time Lambda 3539000 70780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08610e+03 1.22828e+04 4.21652e+01 4.32669e+01 -9.08251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52435e+04 -1.52019e+04 -1.25816e+05 3.09049e+04 -9.49113e+04 Temperature Pressure (bar) Constr. rmsd 2.95620e+02 9.49556e+01 1.89193e-04 DD step 3539499 load imb.: force 21.1% Step Time Lambda 3539500 70790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93895e+03 1.21585e+04 3.61390e+01 6.80952e+01 -9.09580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49480e+04 -1.53186e+04 -1.26023e+05 3.14554e+04 -9.45675e+04 Temperature Pressure (bar) Constr. rmsd 3.00886e+02 4.90915e+01 1.93172e-04 DD step 3539999 load imb.: force 22.0% Step Time Lambda 3540000 70800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07212e+03 1.23037e+04 1.84871e+01 4.93260e+01 -9.12031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56011e+04 -1.53911e+04 -1.26752e+05 3.17232e+04 -9.50285e+04 Temperature Pressure (bar) Constr. rmsd 3.03448e+02 1.91342e+01 1.91532e-04 DD step 3540499 load imb.: force 18.4% Step Time Lambda 3540500 70810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10415e+03 1.24878e+04 3.34385e+01 5.41741e+01 -9.12528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57919e+04 -1.54438e+04 -1.26809e+05 3.13658e+04 -9.54430e+04 Temperature Pressure (bar) Constr. rmsd 3.00030e+02 7.06260e+01 1.96853e-04 DD step 3540999 load imb.: force 22.1% Step Time Lambda 3541000 70820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01104e+03 1.25415e+04 2.72729e+01 4.44569e+01 -9.12784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56516e+04 -1.53518e+04 -1.26657e+05 3.15401e+04 -9.51173e+04 Temperature Pressure (bar) Constr. rmsd 3.01696e+02 2.09739e+01 1.98377e-04 DD step 3541499 load imb.: force 20.8% Step Time Lambda 3541500 70830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09454e+03 1.24573e+04 6.83680e+01 6.65143e+01 -9.06388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51149e+04 -1.54180e+04 -1.25485e+05 3.11110e+04 -9.43740e+04 Temperature Pressure (bar) Constr. rmsd 2.97591e+02 -5.21733e+00 1.88770e-04 DD step 3541999 load imb.: force 19.4% Step Time Lambda 3542000 70840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95493e+03 1.23568e+04 3.27164e+01 6.41671e+01 -9.10090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47720e+04 -1.52921e+04 -1.25664e+05 3.13984e+04 -9.42660e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 3.06000e+00 1.84690e-04 DD step 3542499 load imb.: force 17.7% Step Time Lambda 3542500 70850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05824e+03 1.22216e+04 1.78226e+01 7.98508e+01 -9.13985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48531e+04 -1.52930e+04 -1.26167e+05 3.10990e+04 -9.50681e+04 Temperature Pressure (bar) Constr. rmsd 2.97477e+02 3.83374e+01 2.00313e-04 DD step 3542999 load imb.: force 21.0% Step Time Lambda 3543000 70860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94780e+03 1.22912e+04 1.81572e+01 6.81369e+01 -9.08721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57329e+04 -1.52881e+04 -1.26568e+05 3.11957e+04 -9.53722e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 1.23617e+01 1.91249e-04 DD step 3543499 load imb.: force 18.1% Step Time Lambda 3543500 70870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86622e+03 1.21916e+04 2.84162e+01 7.41186e+01 -9.11690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44320e+04 -1.51289e+04 -1.25570e+05 3.14991e+04 -9.40705e+04 Temperature Pressure (bar) Constr. rmsd 3.01304e+02 -6.81311e-01 2.00564e-04 DD step 3543999 load imb.: force 19.9% Step Time Lambda 3544000 70880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07791e+03 1.23474e+04 5.56086e+01 6.67449e+01 -9.08828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48806e+04 -1.52118e+04 -1.25428e+05 3.12959e+04 -9.41317e+04 Temperature Pressure (bar) Constr. rmsd 2.99360e+02 3.65856e+01 2.00982e-04 DD step 3544499 load imb.: force 22.6% Step Time Lambda 3544500 70890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07544e+03 1.21188e+04 2.86011e+01 9.22077e+01 -9.10941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49801e+04 -1.51915e+04 -1.25951e+05 3.17784e+04 -9.41722e+04 Temperature Pressure (bar) Constr. rmsd 3.03976e+02 4.66988e+01 1.98345e-04 DD step 3544999 load imb.: force 19.3% Step Time Lambda 3545000 70900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03271e+03 1.20902e+04 2.73224e+01 5.22274e+01 -9.12814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43486e+04 -1.50997e+04 -1.25527e+05 3.13833e+04 -9.41440e+04 Temperature Pressure (bar) Constr. rmsd 3.00197e+02 -5.96975e+01 1.94219e-04 DD step 3545499 load imb.: force 19.7% Step Time Lambda 3545500 70910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02455e+03 1.24250e+04 2.72162e+01 5.21817e+01 -9.13035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46912e+04 -1.52359e+04 -1.25702e+05 3.13768e+04 -9.43248e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 -8.47815e+01 1.95248e-04 DD step 3545999 load imb.: force 19.0% Step Time Lambda 3546000 70920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05631e+03 1.25863e+04 2.86864e+01 4.53444e+01 -9.07942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46882e+04 -1.53504e+04 -1.25116e+05 3.14680e+04 -9.36482e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 -5.33518e+01 2.03546e-04 DD step 3546499 load imb.: force 17.7% Step Time Lambda 3546500 70930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08549e+03 1.23458e+04 3.00591e+01 6.34149e+01 -9.03841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48486e+04 -1.52458e+04 -1.24954e+05 3.08656e+04 -9.40883e+04 Temperature Pressure (bar) Constr. rmsd 2.95244e+02 3.52271e+00 1.89296e-04 DD step 3546999 load imb.: force 18.1% Step Time Lambda 3547000 70940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98630e+03 1.22429e+04 3.52419e+01 5.77626e+01 -9.15285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44770e+04 -1.52951e+04 -1.25978e+05 3.11706e+04 -9.48079e+04 Temperature Pressure (bar) Constr. rmsd 2.98162e+02 -1.07736e+02 2.02830e-04 DD step 3547499 load imb.: force 19.3% Step Time Lambda 3547500 70950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89618e+03 1.22524e+04 1.73597e+01 5.50256e+01 -9.05560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53191e+04 -1.52114e+04 -1.25866e+05 3.14088e+04 -9.44567e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 6.25697e+01 2.01226e-04 DD step 3547999 load imb.: force 20.5% Step Time Lambda 3548000 70960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22792e+03 1.22791e+04 1.94659e+01 6.57119e+01 -9.06760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50006e+04 -1.53974e+04 -1.25482e+05 3.15619e+04 -9.39199e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 4.80896e+01 2.02834e-04 DD step 3548499 load imb.: force 19.4% Step Time Lambda 3548500 70970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13018e+03 1.22324e+04 4.52654e+01 4.39221e+01 -9.12612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47370e+04 -1.54432e+04 -1.25990e+05 3.20521e+04 -9.39375e+04 Temperature Pressure (bar) Constr. rmsd 3.06593e+02 1.20382e+02 2.10820e-04 DD step 3548999 load imb.: force 18.7% Step Time Lambda 3549000 70980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23046e+03 1.19625e+04 1.78092e+01 6.22777e+01 -9.09766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42995e+04 -1.51297e+04 -1.25133e+05 3.12194e+04 -9.39133e+04 Temperature Pressure (bar) Constr. rmsd 2.98628e+02 2.25963e+01 1.81368e-04 DD step 3549499 load imb.: force 17.3% Step Time Lambda 3549500 70990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02438e+03 1.21826e+04 2.73559e+01 6.77625e+01 -9.06956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49976e+04 -1.52566e+04 -1.25648e+05 3.13910e+04 -9.42567e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 1.03998e+01 2.01817e-04 DD step 3549999 load imb.: force 16.3% Step Time Lambda 3550000 71000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12046e+03 1.23179e+04 2.60335e+01 5.95942e+01 -9.14267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42146e+04 -1.52452e+04 -1.25363e+05 3.14685e+04 -9.38940e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 -7.35524e-01 1.91526e-04 DD step 3550499 load imb.: force 20.6% Step Time Lambda 3550500 71010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01407e+03 1.25019e+04 3.36546e+01 7.95440e+01 -9.06173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52457e+04 -1.53613e+04 -1.25595e+05 3.15062e+04 -9.40889e+04 Temperature Pressure (bar) Constr. rmsd 3.01372e+02 7.94425e+01 1.90303e-04 DD step 3550999 load imb.: force 18.2% Step Time Lambda 3551000 71020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18437e+03 1.22970e+04 2.87589e+01 5.39059e+01 -9.09821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48467e+04 -1.52915e+04 -1.25556e+05 3.11036e+04 -9.44527e+04 Temperature Pressure (bar) Constr. rmsd 2.97521e+02 -1.20152e+01 1.76959e-04 DD step 3551499 load imb.: force 23.9% Step Time Lambda 3551500 71030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23968e+03 1.21716e+04 3.91354e+01 4.90023e+01 -9.07708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53829e+04 -1.53238e+04 -1.25978e+05 3.09814e+04 -9.49967e+04 Temperature Pressure (bar) Constr. rmsd 2.96352e+02 4.61628e+00 1.96711e-04 DD step 3551999 load imb.: force 20.2% Step Time Lambda 3552000 71040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81911e+03 1.22400e+04 3.76689e+01 5.90643e+01 -9.09427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42319e+04 -1.51778e+04 -1.25197e+05 3.11963e+04 -9.40003e+04 Temperature Pressure (bar) Constr. rmsd 2.98407e+02 -5.43966e+01 1.91081e-04 DD step 3552499 load imb.: force 21.6% Step Time Lambda 3552500 71050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28714e+03 1.22846e+04 2.83424e+01 5.22616e+01 -9.08418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49923e+04 -1.54272e+04 -1.25609e+05 3.12881e+04 -9.43208e+04 Temperature Pressure (bar) Constr. rmsd 2.99286e+02 3.73817e+01 1.96658e-04 DD step 3552999 load imb.: force 18.0% Step Time Lambda 3553000 71060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98912e+03 1.22298e+04 1.83268e+01 5.00550e+01 -9.09418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46455e+04 -1.53014e+04 -1.25601e+05 3.09001e+04 -9.47012e+04 Temperature Pressure (bar) Constr. rmsd 2.95575e+02 -4.83621e+01 1.84104e-04 DD step 3553499 load imb.: force 20.8% Step Time Lambda 3553500 71070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93963e+03 1.23916e+04 2.51285e+01 5.15104e+01 -9.08638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47400e+04 -1.52517e+04 -1.25448e+05 3.09788e+04 -9.44689e+04 Temperature Pressure (bar) Constr. rmsd 2.96328e+02 -1.36443e+00 1.87007e-04 DD step 3553999 load imb.: force 19.6% Step Time Lambda 3554000 71080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05066e+03 1.24540e+04 2.41336e+01 7.65881e+01 -9.08561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50314e+04 -1.53798e+04 -1.25662e+05 3.11332e+04 -9.45288e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 1.03999e+01 1.89652e-04 DD step 3554499 load imb.: force 19.3% Step Time Lambda 3554500 71090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77371e+03 1.23210e+04 2.96317e+01 6.54096e+01 -9.07192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49372e+04 -1.52039e+04 -1.25671e+05 3.13420e+04 -9.43285e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 -1.69934e+01 1.86228e-04 DD step 3554999 load imb.: force 17.4% Step Time Lambda 3555000 71100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80628e+03 1.24763e+04 2.35556e+01 7.07915e+01 -9.09453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55239e+04 -1.53650e+04 -1.26457e+05 3.14830e+04 -9.49742e+04 Temperature Pressure (bar) Constr. rmsd 3.01150e+02 5.31587e+01 1.96137e-04 DD step 3555499 load imb.: force 18.4% Step Time Lambda 3555500 71110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11370e+03 1.21322e+04 2.84618e+01 6.32486e+01 -9.14200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46604e+04 -1.52458e+04 -1.25989e+05 3.14465e+04 -9.45422e+04 Temperature Pressure (bar) Constr. rmsd 3.00801e+02 1.26527e+00 2.04314e-04 DD step 3555999 load imb.: force 20.1% Step Time Lambda 3556000 71120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04240e+03 1.22774e+04 2.58692e+01 5.05545e+01 -9.11610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44651e+04 -1.53219e+04 -1.25552e+05 3.11275e+04 -9.44244e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 -3.83764e+01 2.02913e-04 DD step 3556499 load imb.: force 21.5% Step Time Lambda 3556500 71130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26853e+03 1.23901e+04 2.83412e+01 7.56839e+01 -9.06582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55436e+04 -1.54827e+04 -1.25922e+05 3.13810e+04 -9.45409e+04 Temperature Pressure (bar) Constr. rmsd 3.00174e+02 6.56950e+01 2.10749e-04 DD step 3556999 load imb.: force 17.7% Step Time Lambda 3557000 71140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10292e+03 1.23933e+04 3.30012e+01 5.42619e+01 -9.10619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53480e+04 -1.53888e+04 -1.26215e+05 3.13216e+04 -9.48936e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 5.58408e+01 1.99064e-04 DD step 3557499 load imb.: force 17.4% Step Time Lambda 3557500 71150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93828e+03 1.23200e+04 2.95253e+01 5.18436e+01 -9.08943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53088e+04 -1.53139e+04 -1.26177e+05 3.15195e+04 -9.46580e+04 Temperature Pressure (bar) Constr. rmsd 3.01499e+02 -6.19256e+01 1.97590e-04 DD step 3557999 load imb.: force 20.9% Step Time Lambda 3558000 71160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09421e+03 1.22581e+04 3.84420e+01 6.35079e+01 -9.06756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49125e+04 -1.53288e+04 -1.25463e+05 3.09313e+04 -9.45313e+04 Temperature Pressure (bar) Constr. rmsd 2.95873e+02 4.38993e+01 1.89396e-04 DD step 3558499 load imb.: force 18.8% Step Time Lambda 3558500 71170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14193e+03 1.22320e+04 4.35726e+01 4.74624e+01 -9.09136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51945e+04 -1.51439e+04 -1.25787e+05 3.19720e+04 -9.38150e+04 Temperature Pressure (bar) Constr. rmsd 3.05828e+02 -5.66459e+00 2.08667e-04 DD step 3558999 load imb.: force 20.8% Step Time Lambda 3559000 71180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15630e+03 1.22641e+04 3.64202e+01 7.11902e+01 -9.11422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42007e+04 -1.51696e+04 -1.24985e+05 3.13903e+04 -9.35943e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 -1.37554e+01 1.98487e-04 DD step 3559499 load imb.: force 19.5% Step Time Lambda 3559500 71190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98095e+03 1.22566e+04 3.72123e+01 4.42923e+01 -9.11452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42503e+04 -1.51261e+04 -1.25203e+05 3.09785e+04 -9.42240e+04 Temperature Pressure (bar) Constr. rmsd 2.96325e+02 1.00753e+02 2.01090e-04 DD step 3559999 load imb.: force 21.8% Step Time Lambda 3560000 71200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96110e+03 1.23326e+04 2.21931e+01 5.52399e+01 -9.11484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47149e+04 -1.51721e+04 -1.25664e+05 3.13219e+04 -9.43425e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 -3.25281e+01 1.86395e-04 DD step 3560499 load imb.: force 21.7% Step Time Lambda 3560500 71210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95146e+03 1.21394e+04 2.78994e+01 6.54738e+01 -9.14000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40980e+04 -1.52359e+04 -1.25550e+05 3.12611e+04 -9.42886e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 5.67083e+01 1.96358e-04 DD step 3560999 load imb.: force 19.0% Step Time Lambda 3561000 71220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10241e+03 1.23973e+04 2.44649e+01 5.39020e+01 -9.08287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47429e+04 -1.53614e+04 -1.25355e+05 3.12832e+04 -9.40718e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 -6.99534e+01 2.04781e-04 DD step 3561499 load imb.: force 20.8% Step Time Lambda 3561500 71230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93078e+03 1.25183e+04 2.85878e+01 6.68894e+01 -9.12737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58793e+04 -1.54102e+04 -1.27019e+05 3.15936e+04 -9.54249e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 5.42160e+01 1.92043e-04 DD step 3561999 load imb.: force 21.1% Step Time Lambda 3562000 71240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10479e+03 1.24757e+04 3.61604e+01 7.22881e+01 -9.08866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54080e+04 -1.53752e+04 -1.25981e+05 3.12704e+04 -9.47104e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 -3.38630e+01 1.87896e-04 DD step 3562499 load imb.: force 18.7% Step Time Lambda 3562500 71250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08834e+03 1.22738e+04 3.27604e+01 4.99639e+01 -9.09322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51419e+04 -1.52543e+04 -1.25884e+05 3.12165e+04 -9.46670e+04 Temperature Pressure (bar) Constr. rmsd 2.98601e+02 1.21747e+01 1.90924e-04 DD step 3562999 load imb.: force 22.7% Step Time Lambda 3563000 71260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24890e+03 1.22343e+04 3.73861e+01 6.27560e+01 -9.06153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50281e+04 -1.54129e+04 -1.25473e+05 3.17777e+04 -9.36952e+04 Temperature Pressure (bar) Constr. rmsd 3.03969e+02 4.75435e+00 2.02741e-04 DD step 3563499 load imb.: force 24.7% Step Time Lambda 3563500 71270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05743e+03 1.25644e+04 3.03476e+01 5.92913e+01 -9.10472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52501e+04 -1.53910e+04 -1.25977e+05 3.16654e+04 -9.43113e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 -3.89565e+01 1.95407e-04 DD step 3563999 load imb.: force 21.6% Step Time Lambda 3564000 71280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87894e+03 1.22207e+04 3.08672e+01 6.20646e+01 -9.07763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43110e+04 -1.51187e+04 -1.25013e+05 3.13943e+04 -9.36192e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 -3.38691e+01 1.93235e-04 DD step 3564499 load imb.: force 19.3% Step Time Lambda 3564500 71290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13282e+03 1.23013e+04 4.50696e+01 8.73263e+01 -9.13285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50005e+04 -1.52412e+04 -1.26004e+05 3.09966e+04 -9.50072e+04 Temperature Pressure (bar) Constr. rmsd 2.96497e+02 5.14214e+01 1.93514e-04 DD step 3564999 load imb.: force 21.3% Step Time Lambda 3565000 71300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04520e+03 1.23693e+04 3.34641e+01 5.20854e+01 -9.08490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48393e+04 -1.51990e+04 -1.25387e+05 3.15067e+04 -9.38806e+04 Temperature Pressure (bar) Constr. rmsd 3.01377e+02 -1.86708e+01 1.92362e-04 DD step 3565499 load imb.: force 20.1% Step Time Lambda 3565500 71310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09301e+03 1.21017e+04 3.15741e+01 4.58516e+01 -9.13661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41042e+04 -1.52980e+04 -1.25496e+05 3.13516e+04 -9.41447e+04 Temperature Pressure (bar) Constr. rmsd 2.99893e+02 -5.65281e+01 1.90757e-04 DD step 3565999 load imb.: force 20.7% Step Time Lambda 3566000 71320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05414e+03 1.22954e+04 3.93904e+01 7.35176e+01 -9.10278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48368e+04 -1.52689e+04 -1.25671e+05 3.16262e+04 -9.40449e+04 Temperature Pressure (bar) Constr. rmsd 3.02520e+02 1.35806e+02 2.23243e-04 DD step 3566499 load imb.: force 26.0% Step Time Lambda 3566500 71330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18588e+03 1.20392e+04 2.27696e+01 6.23441e+01 -9.08752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46052e+04 -1.52092e+04 -1.25379e+05 3.12693e+04 -9.41101e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 1.01808e+01 1.94336e-04 DD step 3566999 load imb.: force 18.8% Step Time Lambda 3567000 71340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87840e+03 1.22871e+04 3.96477e+01 6.37268e+01 -9.01661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47262e+04 -1.52327e+04 -1.24856e+05 3.16904e+04 -9.31656e+04 Temperature Pressure (bar) Constr. rmsd 3.03134e+02 -4.52388e+01 1.89455e-04 DD step 3567499 load imb.: force 22.8% Step Time Lambda 3567500 71350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97172e+03 1.23037e+04 5.06473e+01 5.40796e+01 -9.14565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44691e+04 -1.52875e+04 -1.25833e+05 3.11340e+04 -9.46989e+04 Temperature Pressure (bar) Constr. rmsd 2.97812e+02 -1.28643e+01 1.92307e-04 DD step 3567999 load imb.: force 20.1% Step Time Lambda 3568000 71360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15551e+03 1.26020e+04 2.30796e+01 5.49818e+01 -9.10762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53482e+04 -1.54263e+04 -1.26015e+05 3.07628e+04 -9.52525e+04 Temperature Pressure (bar) Constr. rmsd 2.94261e+02 2.72167e+01 1.92966e-04 DD step 3568499 load imb.: force 20.2% Step Time Lambda 3568500 71370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03577e+03 1.24013e+04 3.51032e+01 6.49162e+01 -9.06039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49886e+04 -1.53195e+04 -1.25375e+05 3.16345e+04 -9.37404e+04 Temperature Pressure (bar) Constr. rmsd 3.02599e+02 -1.19294e+01 1.99654e-04 DD step 3568999 load imb.: force 21.0% Step Time Lambda 3569000 71380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96886e+03 1.26837e+04 3.44099e+01 5.91622e+01 -9.09614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52388e+04 -1.54093e+04 -1.25863e+05 3.07879e+04 -9.50755e+04 Temperature Pressure (bar) Constr. rmsd 2.94502e+02 3.32299e+01 1.94159e-04 DD step 3569499 load imb.: force 21.9% Step Time Lambda 3569500 71390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21679e+03 1.22523e+04 2.99899e+01 6.23832e+01 -9.11788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53076e+04 -1.54783e+04 -1.26403e+05 3.14036e+04 -9.49996e+04 Temperature Pressure (bar) Constr. rmsd 3.00391e+02 3.19384e+01 2.01647e-04 DD step 3569999 load imb.: force 19.6% Step Time Lambda 3570000 71400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99222e+03 1.21195e+04 3.12217e+01 6.50132e+01 -9.07200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49267e+04 -1.52900e+04 -1.25729e+05 3.16830e+04 -9.40457e+04 Temperature Pressure (bar) Constr. rmsd 3.03064e+02 9.62936e+01 1.91247e-04 DD step 3570499 load imb.: force 22.2% Step Time Lambda 3570500 71410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10523e+03 1.21818e+04 3.02999e+01 5.36490e+01 -9.08396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47972e+04 -1.52924e+04 -1.25558e+05 3.09806e+04 -9.45777e+04 Temperature Pressure (bar) Constr. rmsd 2.96345e+02 1.95097e+01 1.92433e-04 DD step 3570999 load imb.: force 20.7% Step Time Lambda 3571000 71420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85952e+03 1.22960e+04 3.32897e+01 6.37613e+01 -9.12953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49544e+04 -1.52128e+04 -1.26210e+05 3.16388e+04 -9.45711e+04 Temperature Pressure (bar) Constr. rmsd 3.02641e+02 -6.57834e+01 1.95601e-04 DD step 3571499 load imb.: force 19.6% Step Time Lambda 3571500 71430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09720e+03 1.22096e+04 3.15124e+01 6.31517e+01 -9.09618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44016e+04 -1.52604e+04 -1.25222e+05 3.15024e+04 -9.37199e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 -5.42626e+01 2.01679e-04 DD step 3571999 load imb.: force 18.8% Step Time Lambda 3572000 71440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07117e+03 1.22197e+04 3.21705e+01 5.03790e+01 -9.13562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48204e+04 -1.53672e+04 -1.26170e+05 3.09232e+04 -9.52472e+04 Temperature Pressure (bar) Constr. rmsd 2.95795e+02 6.21860e+01 1.86551e-04 DD step 3572499 load imb.: force 18.2% Step Time Lambda 3572500 71450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11036e+03 1.23907e+04 2.08509e+01 5.89832e+01 -9.14449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47102e+04 -1.52845e+04 -1.25859e+05 3.13742e+04 -9.44845e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 1.20429e+02 1.90107e-04 DD step 3572999 load imb.: force 18.8% Step Time Lambda 3573000 71460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07698e+03 1.21464e+04 2.60378e+01 7.59927e+01 -9.11668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43329e+04 -1.53066e+04 -1.25481e+05 3.18672e+04 -9.36136e+04 Temperature Pressure (bar) Constr. rmsd 3.04826e+02 -2.11758e+01 2.12669e-04 DD step 3573499 load imb.: force 20.6% Step Time Lambda 3573500 71470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02421e+03 1.21955e+04 1.79466e+01 7.69119e+01 -9.12539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46355e+04 -1.52314e+04 -1.25806e+05 3.19233e+04 -9.38830e+04 Temperature Pressure (bar) Constr. rmsd 3.05362e+02 -6.19060e+00 2.10355e-04 DD step 3573999 load imb.: force 21.4% Step Time Lambda 3574000 71480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09521e+03 1.23063e+04 4.03084e+01 6.92431e+01 -9.07521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48887e+04 -1.51862e+04 -1.25316e+05 3.10933e+04 -9.42226e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 1.79771e+01 1.81731e-04 DD step 3574499 load imb.: force 19.1% Step Time Lambda 3574500 71490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03971e+03 1.23541e+04 4.18651e+01 4.93468e+01 -9.10607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47438e+04 -1.53757e+04 -1.25695e+05 3.09098e+04 -9.47853e+04 Temperature Pressure (bar) Constr. rmsd 2.95667e+02 2.88926e+00 1.96980e-04 DD step 3574999 load imb.: force 19.5% Step Time Lambda 3575000 71500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92894e+03 1.22902e+04 3.39625e+01 6.11358e+01 -9.16322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50354e+04 -1.53967e+04 -1.26750e+05 3.11313e+04 -9.56187e+04 Temperature Pressure (bar) Constr. rmsd 2.97786e+02 1.58697e+01 1.87889e-04 DD step 3575499 load imb.: force 18.8% Step Time Lambda 3575500 71510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13179e+03 1.24690e+04 5.31384e+01 5.99624e+01 -9.08653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49630e+04 -1.52202e+04 -1.25335e+05 3.14459e+04 -9.38887e+04 Temperature Pressure (bar) Constr. rmsd 3.00795e+02 -3.56284e+01 1.95058e-04 DD step 3575999 load imb.: force 20.4% Step Time Lambda 3576000 71520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00070e+03 1.22924e+04 3.23389e+01 7.43271e+01 -9.11316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52813e+04 -1.51606e+04 -1.26174e+05 3.12278e+04 -9.49459e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 3.26546e+01 1.89292e-04 DD step 3576499 load imb.: force 24.3% Step Time Lambda 3576500 71530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21616e+03 1.23786e+04 2.28051e+01 7.22639e+01 -9.11194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49779e+04 -1.52348e+04 -1.25642e+05 3.13645e+04 -9.42778e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 5.32429e+01 1.91353e-04 DD step 3576999 load imb.: force 19.4% Step Time Lambda 3577000 71540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23428e+03 1.23909e+04 3.98843e+01 6.87851e+01 -9.12340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47674e+04 -1.54191e+04 -1.25687e+05 3.12632e+04 -9.44234e+04 Temperature Pressure (bar) Constr. rmsd 2.99047e+02 -9.21929e+01 2.01229e-04 DD step 3577499 load imb.: force 18.2% Step Time Lambda 3577500 71550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12912e+03 1.21083e+04 3.06288e+01 4.66619e+01 -9.12291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41526e+04 -1.52540e+04 -1.25321e+05 3.10168e+04 -9.43042e+04 Temperature Pressure (bar) Constr. rmsd 2.96691e+02 7.99450e+00 1.93944e-04 DD step 3577999 load imb.: force 21.1% Step Time Lambda 3578000 71560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04009e+03 1.21571e+04 5.16074e+01 6.41768e+01 -9.10023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45738e+04 -1.51407e+04 -1.25404e+05 3.12540e+04 -9.41499e+04 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 3.97313e-01 1.95287e-04 DD step 3578499 load imb.: force 20.4% Step Time Lambda 3578500 71570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96357e+03 1.20959e+04 5.08127e+01 6.15437e+01 -9.10245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48454e+04 -1.51577e+04 -1.25856e+05 3.11936e+04 -9.46621e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 8.41669e+01 2.03552e-04 DD step 3578999 load imb.: force 23.3% Step Time Lambda 3579000 71580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13041e+03 1.21894e+04 3.58150e+01 5.08236e+01 -9.13266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48126e+04 -1.52489e+04 -1.25982e+05 3.12857e+04 -9.46959e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 -1.39366e+01 1.95210e-04 DD step 3579499 load imb.: force 19.0% Step Time Lambda 3579500 71590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98240e+03 1.21239e+04 3.41226e+01 7.01463e+01 -9.11403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47549e+04 -1.51177e+04 -1.25802e+05 3.15401e+04 -9.42621e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 -6.45375e+01 1.97202e-04 DD step 3579999 load imb.: force 19.3% Step Time Lambda 3580000 71600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25420e+03 1.23637e+04 3.60913e+01 7.62177e+01 -9.19217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46371e+04 -1.54200e+04 -1.26249e+05 3.11338e+04 -9.51148e+04 Temperature Pressure (bar) Constr. rmsd 2.97810e+02 1.15256e+01 2.04222e-04 DD step 3580499 load imb.: force 20.0% Step Time Lambda 3580500 71610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13098e+03 1.21488e+04 3.79452e+01 7.02338e+01 -9.13245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49620e+04 -1.51695e+04 -1.26068e+05 3.13217e+04 -9.47463e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 8.47128e+01 1.94735e-04 DD step 3580999 load imb.: force 17.5% Step Time Lambda 3581000 71620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82669e+03 1.23320e+04 2.76276e+01 5.83274e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47841e+04 -1.52362e+04 -1.25750e+05 3.15332e+04 -9.42173e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 -1.36242e+01 1.96149e-04 DD step 3581499 load imb.: force 18.9% Step Time Lambda 3581500 71630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02661e+03 1.20855e+04 5.19583e+01 6.06686e+01 -9.14174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45007e+04 -1.52715e+04 -1.25965e+05 3.15173e+04 -9.44476e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 5.57801e+01 1.91912e-04 DD step 3581999 load imb.: force 19.2% Step Time Lambda 3582000 71640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96417e+03 1.19966e+04 3.29102e+01 6.40661e+01 -9.06630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43660e+04 -1.52392e+04 -1.25211e+05 3.15665e+04 -9.36441e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 1.77586e+00 1.99450e-04 DD step 3582499 load imb.: force 18.8% Step Time Lambda 3582500 71650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90228e+03 1.21724e+04 2.03572e+01 4.96562e+01 -9.17905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45656e+04 -1.52988e+04 -1.26510e+05 3.11975e+04 -9.53127e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 1.37940e+01 1.82598e-04 DD step 3582999 load imb.: force 23.5% Step Time Lambda 3583000 71660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04357e+03 1.22193e+04 4.36364e+01 6.11321e+01 -9.09119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46026e+04 -1.53094e+04 -1.25456e+05 3.12854e+04 -9.41708e+04 Temperature Pressure (bar) Constr. rmsd 2.99260e+02 -1.17192e+02 1.89897e-04 DD step 3583499 load imb.: force 21.3% Step Time Lambda 3583500 71670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12312e+03 1.23494e+04 5.92344e+01 5.30370e+01 -9.08526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52136e+04 -1.54232e+04 -1.25905e+05 3.11297e+04 -9.47748e+04 Temperature Pressure (bar) Constr. rmsd 2.97771e+02 -8.61682e+01 1.82627e-04 DD step 3583999 load imb.: force 21.3% Step Time Lambda 3584000 71680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08386e+03 1.23114e+04 2.46455e+01 7.07218e+01 -9.10952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46722e+04 -1.52867e+04 -1.25564e+05 3.15709e+04 -9.39926e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 5.54495e+01 2.04874e-04 DD step 3584499 load imb.: force 22.4% Step Time Lambda 3584500 71690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94492e+03 1.21846e+04 4.12733e+01 5.93162e+01 -9.10162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47858e+04 -1.53102e+04 -1.25882e+05 3.11833e+04 -9.46987e+04 Temperature Pressure (bar) Constr. rmsd 2.98284e+02 -2.44477e+01 1.95816e-04 DD step 3584999 load imb.: force 19.3% Step Time Lambda 3585000 71700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81646e+03 1.19645e+04 3.26353e+01 6.71954e+01 -9.09744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45420e+04 -1.50962e+04 -1.25732e+05 3.16890e+04 -9.40428e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 -5.46332e+01 2.09361e-04 DD step 3585499 load imb.: force 21.9% Step Time Lambda 3585500 71710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15682e+03 1.23475e+04 3.22088e+01 6.41586e+01 -9.05123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48573e+04 -1.53736e+04 -1.25142e+05 3.12370e+04 -9.39055e+04 Temperature Pressure (bar) Constr. rmsd 2.98797e+02 8.18904e+01 1.92705e-04 DD step 3585999 load imb.: force 20.9% Step Time Lambda 3586000 71720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95042e+03 1.20696e+04 2.77007e+01 8.41839e+01 -9.08970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45359e+04 -1.52237e+04 -1.25525e+05 3.11389e+04 -9.43859e+04 Temperature Pressure (bar) Constr. rmsd 2.97859e+02 -9.92698e+00 1.94238e-04 DD step 3586499 load imb.: force 23.5% Step Time Lambda 3586500 71730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14734e+03 1.20228e+04 3.68253e+01 7.93980e+01 -9.08254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49738e+04 -1.53525e+04 -1.25865e+05 3.08643e+04 -9.50011e+04 Temperature Pressure (bar) Constr. rmsd 2.95232e+02 -9.68462e+01 2.10545e-04 DD step 3586999 load imb.: force 22.8% Step Time Lambda 3587000 71740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17018e+03 1.22561e+04 3.40259e+01 7.13929e+01 -9.10564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47718e+04 -1.53189e+04 -1.25615e+05 3.13361e+04 -9.42793e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 -1.81641e+01 2.03943e-04 DD step 3587499 load imb.: force 18.1% Step Time Lambda 3587500 71750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02450e+03 1.23829e+04 3.41611e+01 6.61806e+01 -9.16031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52292e+04 -1.52921e+04 -1.26617e+05 3.12754e+04 -9.53414e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 9.58459e+01 1.97096e-04 DD step 3587999 load imb.: force 20.0% Step Time Lambda 3588000 71760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18354e+03 1.21240e+04 2.98941e+01 7.84250e+01 -9.11735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45224e+04 -1.52125e+04 -1.25493e+05 3.15673e+04 -9.39253e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 2.44512e+01 1.92269e-04 DD step 3588499 load imb.: force 17.2% Step Time Lambda 3588500 71770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05126e+03 1.21854e+04 3.77169e+01 5.58413e+01 -9.09031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46495e+04 -1.53445e+04 -1.25567e+05 3.18044e+04 -9.37625e+04 Temperature Pressure (bar) Constr. rmsd 3.04225e+02 -1.74672e+01 1.93250e-04 DD step 3588999 load imb.: force 18.1% Step Time Lambda 3589000 71780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03773e+03 1.21924e+04 1.95248e+01 8.69938e+01 -9.10682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48210e+04 -1.52178e+04 -1.25770e+05 3.14076e+04 -9.43627e+04 Temperature Pressure (bar) Constr. rmsd 3.00429e+02 6.85868e+01 2.04819e-04 DD step 3589499 load imb.: force 19.6% Step Time Lambda 3589500 71790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11749e+03 1.20459e+04 3.33928e+01 6.45265e+01 -9.09039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47633e+04 -1.51502e+04 -1.25556e+05 3.18036e+04 -9.37526e+04 Temperature Pressure (bar) Constr. rmsd 3.04217e+02 -4.51695e+00 2.02827e-04 DD step 3589999 load imb.: force 19.1% Step Time Lambda 3590000 71800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16746e+03 1.21040e+04 3.19421e+01 5.78296e+01 -9.09773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45779e+04 -1.51955e+04 -1.25389e+05 3.15084e+04 -9.38810e+04 Temperature Pressure (bar) Constr. rmsd 3.01394e+02 1.63111e+01 2.00272e-04 DD step 3590499 load imb.: force 20.6% Step Time Lambda 3590500 71810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26620e+03 1.22808e+04 3.01241e+01 6.02989e+01 -9.09356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48794e+04 -1.55041e+04 -1.25682e+05 3.13018e+04 -9.43798e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 -7.82636e+01 1.90757e-04 DD step 3590999 load imb.: force 19.2% Step Time Lambda 3591000 71820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10816e+03 1.22966e+04 2.00137e+01 3.93046e+01 -9.08843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46205e+04 -1.53181e+04 -1.25359e+05 3.16158e+04 -9.37431e+04 Temperature Pressure (bar) Constr. rmsd 3.02420e+02 1.59103e+01 1.91546e-04 DD step 3591499 load imb.: force 19.9% Step Time Lambda 3591500 71830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12470e+03 1.24182e+04 3.36704e+01 6.74487e+01 -9.12629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52699e+04 -1.54128e+04 -1.26302e+05 3.14029e+04 -9.48987e+04 Temperature Pressure (bar) Constr. rmsd 3.00384e+02 3.07775e+01 1.94402e-04 DD step 3591999 load imb.: force 17.6% Step Time Lambda 3592000 71840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08048e+03 1.22402e+04 2.68151e+01 5.64355e+01 -9.16682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48561e+04 -1.51854e+04 -1.26306e+05 3.09841e+04 -9.53217e+04 Temperature Pressure (bar) Constr. rmsd 2.96378e+02 -4.38018e+01 1.85475e-04 DD step 3592499 load imb.: force 20.9% Step Time Lambda 3592500 71850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11446e+03 1.24241e+04 3.02333e+01 7.01879e+01 -9.12030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56577e+04 -1.53726e+04 -1.26594e+05 3.10139e+04 -9.55804e+04 Temperature Pressure (bar) Constr. rmsd 2.96663e+02 1.01905e+02 1.90702e-04 DD step 3592999 load imb.: force 19.7% Step Time Lambda 3593000 71860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10061e+03 1.23887e+04 2.22194e+01 6.12766e+01 -9.11142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53010e+04 -1.54892e+04 -1.26332e+05 3.18169e+04 -9.45147e+04 Temperature Pressure (bar) Constr. rmsd 3.04344e+02 1.90298e+01 1.90030e-04 DD step 3593499 load imb.: force 17.3% Step Time Lambda 3593500 71870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93747e+03 1.21267e+04 2.87622e+01 6.54925e+01 -9.14039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45162e+04 -1.52379e+04 -1.26000e+05 3.12256e+04 -9.47740e+04 Temperature Pressure (bar) Constr. rmsd 2.98688e+02 -6.06985e+00 1.89629e-04 DD step 3593999 load imb.: force 18.3% Step Time Lambda 3594000 71880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10938e+03 1.23169e+04 1.55387e+01 5.96139e+01 -9.13002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51854e+04 -1.52830e+04 -1.26267e+05 3.10972e+04 -9.51700e+04 Temperature Pressure (bar) Constr. rmsd 2.97459e+02 -5.87279e+01 2.04132e-04 DD step 3594499 load imb.: force 23.7% Step Time Lambda 3594500 71890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00544e+03 1.22205e+04 2.73810e+01 8.45087e+01 -9.10931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53219e+04 -1.52293e+04 -1.26307e+05 3.09876e+04 -9.53189e+04 Temperature Pressure (bar) Constr. rmsd 2.96412e+02 2.48028e+01 1.90144e-04 DD step 3594999 load imb.: force 21.2% Step Time Lambda 3595000 71900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86516e+03 1.22172e+04 2.68651e+01 5.46032e+01 -9.09294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46718e+04 -1.51917e+04 -1.25629e+05 3.10851e+04 -9.45439e+04 Temperature Pressure (bar) Constr. rmsd 2.97344e+02 -6.75844e+01 1.90562e-04 DD step 3595499 load imb.: force 21.6% Step Time Lambda 3595500 71910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05645e+03 1.22167e+04 3.46275e+01 4.79903e+01 -9.08379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50196e+04 -1.51548e+04 -1.25657e+05 3.12426e+04 -9.44139e+04 Temperature Pressure (bar) Constr. rmsd 2.98851e+02 -3.17787e+01 1.89364e-04 DD step 3595999 load imb.: force 20.1% Step Time Lambda 3596000 71920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11583e+03 1.20644e+04 3.48330e+01 6.62919e+01 -9.10434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47419e+04 -1.52207e+04 -1.25725e+05 3.16345e+04 -9.40902e+04 Temperature Pressure (bar) Constr. rmsd 3.02600e+02 1.14430e+02 1.99170e-04 DD step 3596499 load imb.: force 24.1% Step Time Lambda 3596500 71930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06447e+03 1.23302e+04 3.07532e+01 4.81180e+01 -9.02238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51830e+04 -1.53011e+04 -1.25234e+05 3.15871e+04 -9.36473e+04 Temperature Pressure (bar) Constr. rmsd 3.02146e+02 -3.60527e+01 2.00551e-04 DD step 3596999 load imb.: force 20.7% Step Time Lambda 3597000 71940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10120e+03 1.22716e+04 2.61980e+01 4.98160e+01 -9.11285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48661e+04 -1.52210e+04 -1.25767e+05 3.14583e+04 -9.43085e+04 Temperature Pressure (bar) Constr. rmsd 3.00914e+02 5.47883e+01 2.14267e-04 DD step 3597499 load imb.: force 18.3% Step Time Lambda 3597500 71950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28750e+03 1.22233e+04 2.54483e+01 9.44397e+01 -9.07290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49878e+04 -1.54301e+04 -1.25516e+05 3.12206e+04 -9.42956e+04 Temperature Pressure (bar) Constr. rmsd 2.98640e+02 1.31143e+02 1.89679e-04 DD step 3597999 load imb.: force 18.7% Step Time Lambda 3598000 71960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24549e+03 1.21144e+04 2.51780e+01 7.04092e+01 -9.11529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46490e+04 -1.53195e+04 -1.25666e+05 3.15190e+04 -9.41470e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 9.32259e+00 1.91875e-04 DD step 3598499 load imb.: force 19.4% Step Time Lambda 3598500 71970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96321e+03 1.21519e+04 1.96882e+01 7.96746e+01 -9.13720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48022e+04 -1.50968e+04 -1.26056e+05 3.10300e+04 -9.50265e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 -8.94709e+01 1.94856e-04 DD step 3598999 load imb.: force 19.3% Step Time Lambda 3599000 71980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05908e+03 1.21244e+04 1.40953e+01 5.80779e+01 -9.11081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49346e+04 -1.51872e+04 -1.25974e+05 3.10543e+04 -9.49200e+04 Temperature Pressure (bar) Constr. rmsd 2.97049e+02 2.98999e+01 1.87892e-04 DD step 3599499 load imb.: force 20.8% Step Time Lambda 3599500 71990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95519e+03 1.23205e+04 2.46063e+01 7.03266e+01 -9.12276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44698e+04 -1.52103e+04 -1.25537e+05 3.13728e+04 -9.41643e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 -8.49232e+01 1.86068e-04 DD step 3599999 load imb.: force 24.0% Step Time Lambda 3600000 72000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90124e+03 1.21851e+04 2.68518e+01 5.70708e+01 -9.11558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47045e+04 -1.51250e+04 -1.25815e+05 3.10436e+04 -9.47714e+04 Temperature Pressure (bar) Constr. rmsd 2.96947e+02 1.59373e+01 1.92528e-04 DD step 3600499 load imb.: force 17.0% Step Time Lambda 3600500 72010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89920e+03 1.21740e+04 2.72808e+01 8.75497e+01 -9.07501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48323e+04 -1.51261e+04 -1.25520e+05 3.13936e+04 -9.41269e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 4.61082e+01 1.92124e-04 DD step 3600999 load imb.: force 19.2% Step Time Lambda 3601000 72020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02608e+03 1.21368e+04 3.19146e+01 6.89975e+01 -9.13133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43718e+04 -1.50942e+04 -1.25516e+05 3.15658e+04 -9.39497e+04 Temperature Pressure (bar) Constr. rmsd 3.01943e+02 -4.19572e+01 2.03456e-04 DD step 3601499 load imb.: force 19.5% Step Time Lambda 3601500 72030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06731e+03 1.24738e+04 3.32431e+01 7.45622e+01 -9.08380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53032e+04 -1.53544e+04 -1.25847e+05 3.19752e+04 -9.38715e+04 Temperature Pressure (bar) Constr. rmsd 3.05858e+02 -8.60236e+01 1.99988e-04 DD step 3601999 load imb.: force 18.6% Step Time Lambda 3602000 72040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05607e+03 1.22088e+04 2.76828e+01 7.37915e+01 -9.04525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47241e+04 -1.50910e+04 -1.24901e+05 3.14646e+04 -9.34365e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 9.04057e+00 1.90382e-04 DD step 3602499 load imb.: force 18.9% Step Time Lambda 3602500 72050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21927e+03 1.23083e+04 2.63789e+01 5.15873e+01 -9.07657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50161e+04 -1.53400e+04 -1.25516e+05 3.15047e+04 -9.40116e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 1.07853e+02 1.82107e-04 DD step 3602999 load imb.: force 17.8% Step Time Lambda 3603000 72060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21408e+03 1.22996e+04 2.63313e+01 6.52018e+01 -9.11699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48405e+04 -1.52878e+04 -1.25693e+05 3.13079e+04 -9.43850e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 -5.09695e+01 1.96943e-04 DD step 3603499 load imb.: force 20.7% Step Time Lambda 3603500 72070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28978e+03 1.24378e+04 3.40364e+01 7.26953e+01 -9.13780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51469e+04 -1.53913e+04 -1.26082e+05 3.18306e+04 -9.42512e+04 Temperature Pressure (bar) Constr. rmsd 3.04475e+02 1.55962e+01 2.01974e-04 DD step 3603999 load imb.: force 22.7% Step Time Lambda 3604000 72080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98185e+03 1.24531e+04 3.24567e+01 6.04179e+01 -9.12526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49433e+04 -1.53225e+04 -1.25991e+05 3.11757e+04 -9.48148e+04 Temperature Pressure (bar) Constr. rmsd 2.98211e+02 -9.96320e+01 1.91175e-04 Writing checkpoint, step 3604290 at Thu Nov 27 17:32:35 2014 DD step 3604499 load imb.: force 23.3% Step Time Lambda 3604500 72090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33676e+03 1.22196e+04 2.97776e+01 7.56193e+01 -9.11262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48655e+04 -1.53478e+04 -1.25678e+05 3.13761e+04 -9.43017e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 4.84485e+01 1.97130e-04 DD step 3604999 load imb.: force 19.5% Step Time Lambda 3605000 72100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07748e+03 1.23753e+04 3.52394e+01 7.29208e+01 -9.11551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48478e+04 -1.53607e+04 -1.25803e+05 3.14032e+04 -9.43995e+04 Temperature Pressure (bar) Constr. rmsd 3.00386e+02 4.80307e+01 1.92986e-04 DD step 3605499 load imb.: force 19.6% Step Time Lambda 3605500 72110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07115e+03 1.24244e+04 2.26613e+01 6.84709e+01 -9.13767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44046e+04 -1.53654e+04 -1.25560e+05 3.16111e+04 -9.39489e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 -3.96252e+01 1.99581e-04 DD step 3605999 load imb.: force 21.5% Step Time Lambda 3606000 72120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95970e+03 1.22579e+04 3.06066e+01 6.01595e+01 -9.09397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51621e+04 -1.51949e+04 -1.25988e+05 3.15334e+04 -9.44550e+04 Temperature Pressure (bar) Constr. rmsd 3.01632e+02 -2.74882e+01 1.86175e-04 DD step 3606499 load imb.: force 23.5% Step Time Lambda 3606500 72130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05797e+03 1.21524e+04 2.89546e+01 8.88568e+01 -9.07957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40753e+04 -1.52107e+04 -1.24754e+05 3.14385e+04 -9.33150e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 -5.58679e+01 1.97670e-04 DD step 3606999 load imb.: force 21.4% Step Time Lambda 3607000 72140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96989e+03 1.22785e+04 4.80948e+01 5.80098e+01 -9.14276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47921e+04 -1.50745e+04 -1.25940e+05 3.15626e+04 -9.43771e+04 Temperature Pressure (bar) Constr. rmsd 3.01912e+02 4.04000e+01 1.97459e-04 DD step 3607499 load imb.: force 20.9% Step Time Lambda 3607500 72150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08736e+03 1.24938e+04 2.91379e+01 6.02291e+01 -9.13416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50577e+04 -1.53222e+04 -1.26051e+05 3.18890e+04 -9.41620e+04 Temperature Pressure (bar) Constr. rmsd 3.05034e+02 -1.58123e+01 2.01631e-04 DD step 3607999 load imb.: force 20.4% Step Time Lambda 3608000 72160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04554e+03 1.25024e+04 3.83095e+01 5.14906e+01 -9.08433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51763e+04 -1.54079e+04 -1.25790e+05 3.12279e+04 -9.45619e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 -2.42241e+01 1.93798e-04 DD step 3608499 load imb.: force 18.9% Step Time Lambda 3608500 72170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07221e+03 1.26958e+04 2.76280e+01 7.56898e+01 -9.11389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57766e+04 -1.54320e+04 -1.26476e+05 3.14154e+04 -9.50609e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 1.39596e+01 1.94779e-04 DD step 3608999 load imb.: force 22.5% Step Time Lambda 3609000 72180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95728e+03 1.24152e+04 4.63874e+01 5.03465e+01 -9.04772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51730e+04 -1.53002e+04 -1.25481e+05 3.16334e+04 -9.38479e+04 Temperature Pressure (bar) Constr. rmsd 3.02588e+02 6.21863e+01 1.98369e-04 DD step 3609499 load imb.: force 17.4% Step Time Lambda 3609500 72190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95829e+03 1.21026e+04 3.88755e+01 6.49249e+01 -9.13766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44367e+04 -1.51436e+04 -1.25792e+05 3.14638e+04 -9.43283e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 -7.86115e+00 2.01279e-04 DD step 3609999 load imb.: force 21.6% Step Time Lambda 3610000 72200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09490e+03 1.23049e+04 3.57843e+01 5.20555e+01 -9.09720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46415e+04 -1.53348e+04 -1.25461e+05 3.17988e+04 -9.36618e+04 Temperature Pressure (bar) Constr. rmsd 3.04171e+02 -1.14304e+02 1.97245e-04 DD step 3610499 load imb.: force 17.0% Step Time Lambda 3610500 72210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04532e+03 1.20900e+04 4.53767e+01 6.57224e+01 -9.13810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41799e+04 -1.51724e+04 -1.25487e+05 3.13958e+04 -9.40912e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 1.94270e+00 1.93888e-04 DD step 3610999 load imb.: force 18.3% Step Time Lambda 3611000 72220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08197e+03 1.23781e+04 4.01498e+01 8.21228e+01 -9.12097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51323e+04 -1.54088e+04 -1.26169e+05 3.09911e+04 -9.51775e+04 Temperature Pressure (bar) Constr. rmsd 2.96445e+02 2.58094e+01 1.87926e-04 DD step 3611499 load imb.: force 17.9% Step Time Lambda 3611500 72230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19391e+03 1.20480e+04 2.54807e+01 7.46453e+01 -9.11851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47118e+04 -1.52069e+04 -1.25762e+05 3.11437e+04 -9.46180e+04 Temperature Pressure (bar) Constr. rmsd 2.97904e+02 9.01900e+00 1.98494e-04 DD step 3611999 load imb.: force 21.4% Step Time Lambda 3612000 72240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20564e+03 1.22074e+04 4.49159e+01 4.72628e+01 -9.15345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44403e+04 -1.52252e+04 -1.25695e+05 3.15355e+04 -9.41593e+04 Temperature Pressure (bar) Constr. rmsd 3.01653e+02 -2.57744e+01 1.95381e-04 DD step 3612499 load imb.: force 19.7% Step Time Lambda 3612500 72250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91015e+03 1.22070e+04 2.36070e+01 6.52203e+01 -9.07529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55392e+04 -1.52611e+04 -1.26347e+05 3.14904e+04 -9.48568e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 1.18764e+01 1.96802e-04 DD step 3612999 load imb.: force 18.8% Step Time Lambda 3613000 72260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07545e+03 1.23792e+04 2.91292e+01 5.79772e+01 -9.07394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47276e+04 -1.52658e+04 -1.25191e+05 3.10300e+04 -9.41611e+04 Temperature Pressure (bar) Constr. rmsd 2.96817e+02 -1.30478e+01 2.00863e-04 DD step 3613499 load imb.: force 18.9% Step Time Lambda 3613500 72270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02651e+03 1.22314e+04 2.91657e+01 4.53525e+01 -9.09000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49949e+04 -1.52233e+04 -1.25786e+05 3.12283e+04 -9.45576e+04 Temperature Pressure (bar) Constr. rmsd 2.98714e+02 -5.19885e+01 1.91561e-04 DD step 3613999 load imb.: force 18.4% Step Time Lambda 3614000 72280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74301e+03 1.22697e+04 2.27364e+01 5.36639e+01 -9.06315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50020e+04 -1.52759e+04 -1.25820e+05 3.14400e+04 -9.43803e+04 Temperature Pressure (bar) Constr. rmsd 3.00739e+02 -6.60082e+01 1.94379e-04 DD step 3614499 load imb.: force 19.2% Step Time Lambda 3614500 72290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89404e+03 1.22798e+04 3.85315e+01 5.00963e+01 -9.11672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49206e+04 -1.53247e+04 -1.26150e+05 3.16814e+04 -9.44686e+04 Temperature Pressure (bar) Constr. rmsd 3.03048e+02 1.47520e+01 2.01985e-04 DD step 3614999 load imb.: force 21.0% Step Time Lambda 3615000 72300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10180e+03 1.24525e+04 3.47029e+01 3.76130e+01 -9.05335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53989e+04 -1.53576e+04 -1.25663e+05 3.14351e+04 -9.42284e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 -3.39386e+00 1.95962e-04 DD step 3615499 load imb.: force 22.6% Step Time Lambda 3615500 72310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05132e+03 1.22910e+04 2.39458e+01 6.28366e+01 -9.07239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47441e+04 -1.51941e+04 -1.25233e+05 3.16807e+04 -9.35523e+04 Temperature Pressure (bar) Constr. rmsd 3.03041e+02 5.91219e+01 1.97409e-04 DD step 3615999 load imb.: force 20.0% Step Time Lambda 3616000 72320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11812e+03 1.24075e+04 2.06167e+01 5.88483e+01 -9.05592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54859e+04 -1.53811e+04 -1.25821e+05 3.15329e+04 -9.42881e+04 Temperature Pressure (bar) Constr. rmsd 3.01628e+02 1.09561e+02 1.92124e-04 DD step 3616499 load imb.: force 20.4% Step Time Lambda 3616500 72330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93476e+03 1.23856e+04 3.17989e+01 5.40874e+01 -9.10505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55976e+04 -1.53032e+04 -1.26545e+05 3.16376e+04 -9.49075e+04 Temperature Pressure (bar) Constr. rmsd 3.02629e+02 7.95920e-01 2.07457e-04 DD step 3616999 load imb.: force 19.3% Step Time Lambda 3617000 72340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23488e+03 1.22905e+04 2.24525e+01 8.31441e+01 -9.13246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52082e+04 -1.53467e+04 -1.26249e+05 3.11487e+04 -9.50999e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 4.08436e+01 1.98679e-04 DD step 3617499 load imb.: force 19.3% Step Time Lambda 3617500 72350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12271e+03 1.25066e+04 3.45693e+01 7.22057e+01 -9.12559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58375e+04 -1.55915e+04 -1.26949e+05 3.17734e+04 -9.51753e+04 Temperature Pressure (bar) Constr. rmsd 3.03928e+02 -2.54808e+01 1.97519e-04 DD step 3617999 load imb.: force 18.7% Step Time Lambda 3618000 72360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09636e+03 1.23343e+04 3.66678e+01 5.67877e+01 -9.01586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56555e+04 -1.55975e+04 -1.25888e+05 3.11118e+04 -9.47757e+04 Temperature Pressure (bar) Constr. rmsd 2.97599e+02 3.14820e+01 1.92818e-04 DD step 3618499 load imb.: force 19.7% Step Time Lambda 3618500 72370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74800e+03 1.23430e+04 3.99237e+01 7.84494e+01 -9.08791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52613e+04 -1.51508e+04 -1.26082e+05 3.13336e+04 -9.47483e+04 Temperature Pressure (bar) Constr. rmsd 2.99721e+02 -4.05199e+01 1.96206e-04 DD step 3618999 load imb.: force 19.0% Step Time Lambda 3619000 72380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07046e+03 1.21964e+04 4.07281e+01 5.40819e+01 -9.10416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43461e+04 -1.52809e+04 -1.25307e+05 3.13391e+04 -9.39679e+04 Temperature Pressure (bar) Constr. rmsd 2.99774e+02 1.68435e+01 1.87754e-04 DD step 3619499 load imb.: force 19.0% Step Time Lambda 3619500 72390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07353e+03 1.22870e+04 3.22602e+01 4.57046e+01 -9.10219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48941e+04 -1.53849e+04 -1.25862e+05 3.20995e+04 -9.37629e+04 Temperature Pressure (bar) Constr. rmsd 3.07047e+02 3.42432e+01 1.94334e-04 DD step 3619999 load imb.: force 23.6% Step Time Lambda 3620000 72400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22480e+03 1.22187e+04 1.97743e+01 5.53199e+01 -9.16397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47163e+04 -1.54133e+04 -1.26251e+05 3.15835e+04 -9.46672e+04 Temperature Pressure (bar) Constr. rmsd 3.02111e+02 2.13836e+01 1.92365e-04 DD step 3620499 load imb.: force 18.0% Step Time Lambda 3620500 72410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09075e+03 1.23998e+04 2.10489e+01 4.80044e+01 -9.09972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54432e+04 -1.53769e+04 -1.26258e+05 3.11605e+04 -9.50971e+04 Temperature Pressure (bar) Constr. rmsd 2.98066e+02 -4.85222e+01 1.96148e-04 DD step 3620999 load imb.: force 23.3% Step Time Lambda 3621000 72420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16892e+03 1.25387e+04 4.42785e+01 7.52376e+01 -9.14019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54929e+04 -1.55222e+04 -1.26590e+05 3.15503e+04 -9.50396e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 -7.65443e+00 2.06106e-04 DD step 3621499 load imb.: force 20.9% Step Time Lambda 3621500 72430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08173e+03 1.22275e+04 3.29293e+01 3.95354e+01 -9.12788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51297e+04 -1.52818e+04 -1.26309e+05 3.13216e+04 -9.49871e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 1.56836e+00 2.03769e-04 DD step 3621999 load imb.: force 19.8% Step Time Lambda 3622000 72440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15794e+03 1.20302e+04 2.71014e+01 5.36210e+01 -9.12791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43959e+04 -1.52331e+04 -1.25639e+05 3.15107e+04 -9.41285e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 -6.60882e+01 1.98868e-04 DD step 3622499 load imb.: force 17.3% Step Time Lambda 3622500 72450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16381e+03 1.23688e+04 3.17724e+01 4.65088e+01 -9.11124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50502e+04 -1.52946e+04 -1.25846e+05 3.10475e+04 -9.47988e+04 Temperature Pressure (bar) Constr. rmsd 2.96985e+02 -7.07254e+00 1.94568e-04 DD step 3622999 load imb.: force 16.9% Step Time Lambda 3623000 72460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15318e+03 1.21742e+04 2.99256e+01 7.46719e+01 -9.08439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47942e+04 -1.53018e+04 -1.25508e+05 3.14906e+04 -9.40173e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 6.55820e+01 1.96387e-04 DD step 3623499 load imb.: force 19.6% Step Time Lambda 3623500 72470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13225e+03 1.22551e+04 4.08162e+01 5.76791e+01 -9.10351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51726e+04 -1.52979e+04 -1.26020e+05 3.13719e+04 -9.46479e+04 Temperature Pressure (bar) Constr. rmsd 3.00087e+02 -1.92820e+00 1.97934e-04 DD step 3623999 load imb.: force 16.4% Step Time Lambda 3624000 72480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05484e+03 1.22585e+04 1.89522e+01 4.19570e+01 -9.11619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49589e+04 -1.52091e+04 -1.25956e+05 3.13314e+04 -9.46243e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -3.17372e+01 1.87574e-04 DD step 3624499 load imb.: force 18.8% Step Time Lambda 3624500 72490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95461e+03 1.22849e+04 3.10895e+01 6.72459e+01 -9.12586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48216e+04 -1.52748e+04 -1.26017e+05 3.17609e+04 -9.42562e+04 Temperature Pressure (bar) Constr. rmsd 3.03808e+02 -1.11281e+01 2.06844e-04 DD step 3624999 load imb.: force 19.6% Step Time Lambda 3625000 72500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15614e+03 1.21040e+04 1.74342e+01 3.89779e+01 -9.09380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48507e+04 -1.52648e+04 -1.25737e+05 3.19614e+04 -9.37755e+04 Temperature Pressure (bar) Constr. rmsd 3.05726e+02 1.24816e+02 2.03915e-04 DD step 3625499 load imb.: force 20.9% Step Time Lambda 3625500 72510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13931e+03 1.23087e+04 3.00937e+01 6.89220e+01 -9.12583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46028e+04 -1.52522e+04 -1.25566e+05 3.15691e+04 -9.39971e+04 Temperature Pressure (bar) Constr. rmsd 3.01974e+02 -3.01926e+01 2.04109e-04 DD step 3625999 load imb.: force 18.0% Step Time Lambda 3626000 72520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90868e+03 1.23691e+04 3.89445e+01 6.82894e+01 -9.11187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49532e+04 -1.53324e+04 -1.26019e+05 3.12119e+04 -9.48073e+04 Temperature Pressure (bar) Constr. rmsd 2.98557e+02 -9.08264e+01 1.93532e-04 DD step 3626499 load imb.: force 21.5% Step Time Lambda 3626500 72530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00745e+03 1.22319e+04 2.34638e+01 9.00723e+01 -9.12130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44206e+04 -1.51325e+04 -1.25413e+05 3.16937e+04 -9.37195e+04 Temperature Pressure (bar) Constr. rmsd 3.03165e+02 -7.26322e+01 1.97611e-04 DD step 3626999 load imb.: force 19.9% Step Time Lambda 3627000 72540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17960e+03 1.21475e+04 2.48583e+01 4.02675e+01 -9.13787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44946e+04 -1.51860e+04 -1.25667e+05 3.14331e+04 -9.42340e+04 Temperature Pressure (bar) Constr. rmsd 3.00673e+02 7.08404e+01 2.02413e-04 DD step 3627499 load imb.: force 20.0% Step Time Lambda 3627500 72550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08090e+03 1.22160e+04 1.95175e+01 6.62661e+01 -9.11982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49137e+04 -1.53297e+04 -1.26059e+05 3.10366e+04 -9.50223e+04 Temperature Pressure (bar) Constr. rmsd 2.96880e+02 3.48875e+01 1.87000e-04 DD step 3627999 load imb.: force 19.7% Step Time Lambda 3628000 72560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17933e+03 1.22740e+04 2.98448e+01 5.46956e+01 -9.17173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53521e+04 -1.52903e+04 -1.26822e+05 3.16335e+04 -9.51883e+04 Temperature Pressure (bar) Constr. rmsd 3.02590e+02 -4.07784e+00 1.95767e-04 DD step 3628499 load imb.: force 17.6% Step Time Lambda 3628500 72570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07399e+03 1.21558e+04 1.93838e+01 5.41252e+01 -9.11569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47308e+04 -1.52371e+04 -1.25821e+05 3.11513e+04 -9.46701e+04 Temperature Pressure (bar) Constr. rmsd 2.97977e+02 1.01658e+01 1.91613e-04 DD step 3628999 load imb.: force 20.6% Step Time Lambda 3629000 72580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15587e+03 1.22517e+04 2.01022e+01 6.83386e+01 -9.08020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50231e+04 -1.52537e+04 -1.25583e+05 3.18792e+04 -9.37036e+04 Temperature Pressure (bar) Constr. rmsd 3.04940e+02 -3.01254e+01 1.94719e-04 DD step 3629499 load imb.: force 21.2% Step Time Lambda 3629500 72590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12418e+03 1.20254e+04 3.70807e+01 7.41858e+01 -9.09346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42984e+04 -1.51980e+04 -1.25170e+05 3.09796e+04 -9.41905e+04 Temperature Pressure (bar) Constr. rmsd 2.96335e+02 -2.29156e+01 1.83082e-04 DD step 3629999 load imb.: force 22.9% Step Time Lambda 3630000 72600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99661e+03 1.20371e+04 2.08359e+01 6.10549e+01 -9.11521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44674e+04 -1.51849e+04 -1.25689e+05 3.13459e+04 -9.43430e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 -1.90731e+01 1.90307e-04 DD step 3630499 load imb.: force 17.7% Step Time Lambda 3630500 72610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11858e+03 1.24590e+04 3.50123e+01 6.63907e+01 -9.12656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51286e+04 -1.54431e+04 -1.26158e+05 3.12975e+04 -9.48608e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 1.20102e+01 1.97095e-04 DD step 3630999 load imb.: force 19.7% Step Time Lambda 3631000 72620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99083e+03 1.23282e+04 2.68616e+01 6.20971e+01 -9.16753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52260e+04 -1.53769e+04 -1.26870e+05 3.13367e+04 -9.55334e+04 Temperature Pressure (bar) Constr. rmsd 2.99751e+02 3.00136e+01 1.90981e-04 DD step 3631499 load imb.: force 23.1% Step Time Lambda 3631500 72630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11599e+03 1.24368e+04 2.95878e+01 5.36572e+01 -9.12788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47395e+04 -1.53983e+04 -1.25780e+05 3.16193e+04 -9.41611e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 -5.79322e+01 2.03238e-04 DD step 3631999 load imb.: force 19.6% Step Time Lambda 3632000 72640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96205e+03 1.21634e+04 2.55901e+01 4.71568e+01 -9.06812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44560e+04 -1.51502e+04 -1.25089e+05 3.17535e+04 -9.33359e+04 Temperature Pressure (bar) Constr. rmsd 3.03737e+02 1.33425e+01 2.02106e-04 DD step 3632499 load imb.: force 20.6% Step Time Lambda 3632500 72650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12688e+03 1.24546e+04 2.57822e+01 7.52730e+01 -9.11952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54676e+04 -1.54711e+04 -1.26451e+05 3.09208e+04 -9.55306e+04 Temperature Pressure (bar) Constr. rmsd 2.95773e+02 -1.25729e+01 1.91853e-04 DD step 3632999 load imb.: force 20.7% Step Time Lambda 3633000 72660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04305e+03 1.23847e+04 2.70346e+01 7.10190e+01 -9.15345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47746e+04 -1.52895e+04 -1.26073e+05 3.13947e+04 -9.46781e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 -4.67677e+01 1.91173e-04 DD step 3633499 load imb.: force 19.3% Step Time Lambda 3633500 72670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22407e+03 1.21824e+04 2.26960e+01 4.86341e+01 -9.12691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46326e+04 -1.52860e+04 -1.25710e+05 3.14184e+04 -9.42915e+04 Temperature Pressure (bar) Constr. rmsd 3.00532e+02 -2.10405e+01 1.91162e-04 DD step 3633999 load imb.: force 20.7% Step Time Lambda 3634000 72680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11202e+03 1.23078e+04 3.89326e+01 6.25788e+01 -9.05593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53553e+04 -1.52813e+04 -1.25675e+05 3.22942e+04 -9.33804e+04 Temperature Pressure (bar) Constr. rmsd 3.08909e+02 8.65135e+01 1.96574e-04 DD step 3634499 load imb.: force 20.0% Step Time Lambda 3634500 72690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94136e+03 1.22737e+04 2.87531e+01 7.68269e+01 -9.12618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42882e+04 -1.51731e+04 -1.25403e+05 3.17165e+04 -9.36860e+04 Temperature Pressure (bar) Constr. rmsd 3.03384e+02 1.25338e+01 1.85678e-04 DD step 3634999 load imb.: force 20.8% Step Time Lambda 3635000 72700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07908e+03 1.23191e+04 3.45444e+01 7.24465e+01 -9.13531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51418e+04 -1.54070e+04 -1.26397e+05 3.13890e+04 -9.50076e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 1.11552e+01 1.88642e-04 DD step 3635499 load imb.: force 20.8% Step Time Lambda 3635500 72710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99828e+03 1.20376e+04 3.70464e+01 4.75437e+01 -9.07613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53081e+04 -1.53035e+04 -1.26252e+05 3.12377e+04 -9.50148e+04 Temperature Pressure (bar) Constr. rmsd 2.98804e+02 4.11334e+01 2.02790e-04 DD step 3635999 load imb.: force 20.1% Step Time Lambda 3636000 72720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03920e+03 1.22032e+04 3.88534e+01 6.46824e+01 -9.09271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47029e+04 -1.53200e+04 -1.25604e+05 3.17854e+04 -9.38187e+04 Temperature Pressure (bar) Constr. rmsd 3.04043e+02 1.28365e+02 2.06164e-04 DD step 3636499 load imb.: force 21.1% Step Time Lambda 3636500 72730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09948e+03 1.21745e+04 2.20494e+01 5.39448e+01 -9.07701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41885e+04 -1.51559e+04 -1.24765e+05 3.12839e+04 -9.34807e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 2.20060e+01 2.03721e-04 DD step 3636999 load imb.: force 21.3% Step Time Lambda 3637000 72740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22237e+03 1.22677e+04 3.10304e+01 8.68985e+01 -9.08499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42537e+04 -1.52127e+04 -1.24708e+05 3.20535e+04 -9.26548e+04 Temperature Pressure (bar) Constr. rmsd 3.06607e+02 -2.94654e+01 2.12356e-04 DD step 3637499 load imb.: force 18.1% Step Time Lambda 3637500 72750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00052e+03 1.22631e+04 3.49339e+01 5.87159e+01 -9.09583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50024e+04 -1.52529e+04 -1.25856e+05 3.12536e+04 -9.46027e+04 Temperature Pressure (bar) Constr. rmsd 2.98956e+02 -4.85296e+01 1.96265e-04 DD step 3637999 load imb.: force 23.5% Step Time Lambda 3638000 72760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16985e+03 1.20885e+04 4.09473e+01 5.77319e+01 -9.13090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46815e+04 -1.51995e+04 -1.25833e+05 3.19118e+04 -9.39212e+04 Temperature Pressure (bar) Constr. rmsd 3.05252e+02 3.67177e+01 2.00663e-04 DD step 3638499 load imb.: force 18.4% Step Time Lambda 3638500 72770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21355e+03 1.21681e+04 3.51293e+01 6.34745e+01 -9.14761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47794e+04 -1.53819e+04 -1.26157e+05 3.10797e+04 -9.50774e+04 Temperature Pressure (bar) Constr. rmsd 2.97292e+02 8.13389e+01 1.97703e-04 DD step 3638999 load imb.: force 23.2% Step Time Lambda 3639000 72780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04488e+03 1.23723e+04 2.51316e+01 6.54289e+01 -9.06104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60406e+04 -1.54613e+04 -1.26605e+05 3.10517e+04 -9.55529e+04 Temperature Pressure (bar) Constr. rmsd 2.97025e+02 7.80649e+01 1.97627e-04 DD step 3639499 load imb.: force 18.4% Step Time Lambda 3639500 72790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14462e+03 1.21649e+04 2.55853e+01 5.82771e+01 -9.08030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46061e+04 -1.53057e+04 -1.25321e+05 3.13122e+04 -9.40092e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 -7.26187e+00 1.99890e-04 DD step 3639999 load imb.: force 20.0% Step Time Lambda 3640000 72800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35603e+03 1.19944e+04 3.70552e+01 5.33560e+01 -9.02527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47242e+04 -1.52634e+04 -1.24799e+05 3.15185e+04 -9.32810e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 4.80824e+01 1.93285e-04 DD step 3640499 load imb.: force 21.8% Step Time Lambda 3640500 72810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95032e+03 1.21948e+04 3.84539e+01 6.39700e+01 -9.12637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46623e+04 -1.51696e+04 -1.25848e+05 3.14185e+04 -9.44296e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 3.00065e+01 1.93697e-04 DD step 3640999 load imb.: force 21.2% Step Time Lambda 3641000 72820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13423e+03 1.22553e+04 2.57651e+01 7.30466e+01 -9.10790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48951e+04 -1.53156e+04 -1.25801e+05 3.11505e+04 -9.46509e+04 Temperature Pressure (bar) Constr. rmsd 2.97970e+02 -1.32463e+01 1.99031e-04 DD step 3641499 load imb.: force 23.6% Step Time Lambda 3641500 72830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19773e+03 1.22273e+04 2.37546e+01 5.23499e+01 -9.16539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48558e+04 -1.52706e+04 -1.26279e+05 3.15507e+04 -9.47285e+04 Temperature Pressure (bar) Constr. rmsd 3.01798e+02 2.38964e+01 2.04363e-04 DD step 3641999 load imb.: force 20.2% Step Time Lambda 3642000 72840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12629e+03 1.24453e+04 2.89445e+01 7.10616e+01 -9.10809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49138e+04 -1.52894e+04 -1.25612e+05 3.14385e+04 -9.41740e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 1.41697e+00 1.99310e-04 DD step 3642499 load imb.: force 19.9% Step Time Lambda 3642500 72850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17914e+03 1.21365e+04 3.17010e+01 1.02557e+02 -9.14388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43152e+04 -1.53322e+04 -1.25636e+05 3.08520e+04 -9.47844e+04 Temperature Pressure (bar) Constr. rmsd 2.95114e+02 1.76835e+01 1.88738e-04 DD step 3642999 load imb.: force 19.2% Step Time Lambda 3643000 72860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86700e+03 1.20027e+04 2.03105e+01 7.89472e+01 -9.05849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49124e+04 -1.50791e+04 -1.25607e+05 3.14227e+04 -9.41847e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 5.79302e+01 1.85275e-04 DD step 3643499 load imb.: force 22.7% Step Time Lambda 3643500 72870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10146e+03 1.22492e+04 2.61198e+01 3.52830e+01 -9.07392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54266e+04 -1.53506e+04 -1.26104e+05 3.10854e+04 -9.50188e+04 Temperature Pressure (bar) Constr. rmsd 2.97348e+02 7.14486e-01 1.87004e-04 DD step 3643999 load imb.: force 20.5% Step Time Lambda 3644000 72880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22546e+03 1.23040e+04 3.81559e+01 5.82898e+01 -9.14379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46436e+04 -1.52650e+04 -1.25721e+05 3.16002e+04 -9.41203e+04 Temperature Pressure (bar) Constr. rmsd 3.02271e+02 -3.92242e-01 2.00687e-04 DD step 3644499 load imb.: force 21.7% Step Time Lambda 3644500 72890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28959e+03 1.22358e+04 2.72141e+01 7.22530e+01 -9.09690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44454e+04 -1.54386e+04 -1.25228e+05 3.17358e+04 -9.34924e+04 Temperature Pressure (bar) Constr. rmsd 3.03569e+02 1.74320e+00 1.90705e-04 DD step 3644999 load imb.: force 22.8% Step Time Lambda 3645000 72900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14031e+03 1.22991e+04 4.98876e+01 4.17214e+01 -9.09340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45582e+04 -1.54237e+04 -1.25385e+05 3.13526e+04 -9.40323e+04 Temperature Pressure (bar) Constr. rmsd 2.99903e+02 -4.39932e+01 1.86730e-04 DD step 3645499 load imb.: force 22.0% Step Time Lambda 3645500 72910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10580e+03 1.19756e+04 3.71111e+01 5.44271e+01 -9.07559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46738e+04 -1.51879e+04 -1.25445e+05 3.16864e+04 -9.37583e+04 Temperature Pressure (bar) Constr. rmsd 3.03096e+02 3.84964e+01 2.01594e-04 DD step 3645999 load imb.: force 20.2% Step Time Lambda 3646000 72920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91818e+03 1.21657e+04 1.66938e+01 5.48333e+01 -9.12507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48278e+04 -1.52525e+04 -1.26176e+05 3.13563e+04 -9.48192e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 5.80932e+01 1.95868e-04 DD step 3646499 load imb.: force 19.4% Step Time Lambda 3646500 72930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12825e+03 1.23801e+04 1.89733e+01 6.13526e+01 -9.05316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43771e+04 -1.53000e+04 -1.24620e+05 3.11197e+04 -9.35003e+04 Temperature Pressure (bar) Constr. rmsd 2.97675e+02 -2.43248e+01 1.81988e-04 DD step 3646999 load imb.: force 19.1% Step Time Lambda 3647000 72940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99924e+03 1.20811e+04 2.45132e+01 7.46092e+01 -9.13210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46708e+04 -1.52616e+04 -1.26074e+05 3.15106e+04 -9.45632e+04 Temperature Pressure (bar) Constr. rmsd 3.01414e+02 -2.78910e+01 1.96238e-04 DD step 3647499 load imb.: force 16.6% Step Time Lambda 3647500 72950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16995e+03 1.22671e+04 1.29496e+01 3.83659e+01 -9.12291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43437e+04 -1.53599e+04 -1.25444e+05 3.12425e+04 -9.42018e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 2.31208e+01 1.89531e-04 DD step 3647999 load imb.: force 17.7% Step Time Lambda 3648000 72960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16260e+03 1.23402e+04 1.66677e+01 4.00310e+01 -9.16108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43947e+04 -1.52619e+04 -1.25708e+05 3.14087e+04 -9.42992e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 -6.65088e+01 1.98748e-04 DD step 3648499 load imb.: force 19.6% Step Time Lambda 3648500 72970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07499e+03 1.23041e+04 1.71230e+01 4.88393e+01 -9.09068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51510e+04 -1.53573e+04 -1.25970e+05 3.18411e+04 -9.41289e+04 Temperature Pressure (bar) Constr. rmsd 3.04575e+02 -4.74660e+01 1.99164e-04 DD step 3648999 load imb.: force 22.9% Step Time Lambda 3649000 72980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16399e+03 1.24411e+04 1.63341e+01 7.16301e+01 -9.14502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48221e+04 -1.52213e+04 -1.25800e+05 3.12936e+04 -9.45069e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 9.75412e+01 1.99553e-04 DD step 3649499 load imb.: force 17.4% Step Time Lambda 3649500 72990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03431e+03 1.23841e+04 3.43721e+01 5.07003e+01 -9.09099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49259e+04 -1.53768e+04 -1.25709e+05 3.15599e+04 -9.41493e+04 Temperature Pressure (bar) Constr. rmsd 3.01886e+02 -5.60876e+01 1.95096e-04 DD step 3649999 load imb.: force 20.3% Step Time Lambda 3650000 73000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98802e+03 1.21383e+04 2.81954e+01 7.33848e+01 -9.12473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43948e+04 -1.52773e+04 -1.25691e+05 3.12205e+04 -9.44709e+04 Temperature Pressure (bar) Constr. rmsd 2.98640e+02 2.37189e+01 1.89777e-04 DD step 3650499 load imb.: force 18.2% Step Time Lambda 3650500 73010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29248e+03 1.20965e+04 2.50075e+01 5.98333e+01 -9.09787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51339e+04 -1.53533e+04 -1.25992e+05 3.17477e+04 -9.42443e+04 Temperature Pressure (bar) Constr. rmsd 3.03682e+02 9.34535e-01 2.05239e-04 DD step 3650999 load imb.: force 17.5% Step Time Lambda 3651000 73020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99200e+03 1.22686e+04 3.97391e+01 5.19589e+01 -9.10279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51827e+04 -1.53477e+04 -1.26206e+05 3.15855e+04 -9.46205e+04 Temperature Pressure (bar) Constr. rmsd 3.02131e+02 -5.22855e+01 1.92758e-04 DD step 3651499 load imb.: force 17.4% Step Time Lambda 3651500 73030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20298e+03 1.23135e+04 2.65646e+01 6.88702e+01 -9.11886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45321e+04 -1.53084e+04 -1.25417e+05 3.13566e+04 -9.40606e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 -6.32189e+01 1.94739e-04 DD step 3651999 load imb.: force 19.3% Step Time Lambda 3652000 73040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95970e+03 1.22694e+04 2.66732e+01 5.47135e+01 -9.14467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49179e+04 -1.52653e+04 -1.26319e+05 3.10208e+04 -9.52986e+04 Temperature Pressure (bar) Constr. rmsd 2.96729e+02 -2.37032e+01 1.95770e-04 DD step 3652499 load imb.: force 19.6% Step Time Lambda 3652500 73050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23864e+03 1.23759e+04 3.38737e+01 5.51933e+01 -9.16474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46630e+04 -1.54694e+04 -1.26076e+05 3.14010e+04 -9.46751e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 4.12289e+01 1.91991e-04 DD step 3652999 load imb.: force 20.9% Step Time Lambda 3653000 73060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12220e+03 1.23668e+04 1.93033e+01 6.06721e+01 -9.11432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51222e+04 -1.53840e+04 -1.26080e+05 3.11359e+04 -9.49445e+04 Temperature Pressure (bar) Constr. rmsd 2.97830e+02 -3.76473e+00 1.93149e-04 DD step 3653499 load imb.: force 18.2% Step Time Lambda 3653500 73070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18114e+03 1.23336e+04 3.13131e+01 5.64006e+01 -9.08181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48810e+04 -1.53386e+04 -1.25435e+05 3.13328e+04 -9.41024e+04 Temperature Pressure (bar) Constr. rmsd 2.99713e+02 7.32584e+00 1.88451e-04 DD step 3653999 load imb.: force 24.1% Step Time Lambda 3654000 73080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07552e+03 1.22507e+04 3.91985e+01 6.93449e+01 -9.17282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52488e+04 -1.53823e+04 -1.26925e+05 3.15771e+04 -9.53475e+04 Temperature Pressure (bar) Constr. rmsd 3.02050e+02 -6.61633e+01 1.93136e-04 DD step 3654499 load imb.: force 20.7% Step Time Lambda 3654500 73090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02021e+03 1.20979e+04 2.46907e+01 7.17886e+01 -9.07764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47320e+04 -1.52181e+04 -1.25512e+05 3.14023e+04 -9.41096e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 4.88686e+01 1.97565e-04 DD step 3654999 load imb.: force 18.9% Step Time Lambda 3655000 73100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06644e+03 1.21712e+04 3.80495e+01 5.01751e+01 -9.13312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42486e+04 -1.52590e+04 -1.25513e+05 3.14342e+04 -9.40788e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 6.43722e+01 2.04466e-04 DD step 3655499 load imb.: force 21.2% Step Time Lambda 3655500 73110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96173e+03 1.25704e+04 2.63342e+01 5.50693e+01 -9.12272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51606e+04 -1.54684e+04 -1.26243e+05 3.15853e+04 -9.46573e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 -2.21621e+01 1.96634e-04 DD step 3655999 load imb.: force 18.5% Step Time Lambda 3656000 73120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05981e+03 1.22411e+04 3.35581e+01 4.69794e+01 -9.13003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45961e+04 -1.52295e+04 -1.25745e+05 3.16755e+04 -9.40690e+04 Temperature Pressure (bar) Constr. rmsd 3.02992e+02 -4.46187e+01 1.90398e-04 DD step 3656499 load imb.: force 21.4% Step Time Lambda 3656500 73130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96360e+03 1.23535e+04 3.72716e+01 6.05651e+01 -9.10068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49960e+04 -1.53899e+04 -1.25978e+05 3.13260e+04 -9.46516e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 2.82407e+01 1.96842e-04 DD step 3656999 load imb.: force 20.2% Step Time Lambda 3657000 73140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26523e+03 1.21250e+04 4.23212e+01 5.99680e+01 -9.10719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44436e+04 -1.52694e+04 -1.25292e+05 3.16081e+04 -9.36841e+04 Temperature Pressure (bar) Constr. rmsd 3.02347e+02 1.81911e+01 1.99592e-04 DD step 3657499 load imb.: force 16.7% Step Time Lambda 3657500 73150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12397e+03 1.23369e+04 3.25364e+01 6.69662e+01 -9.08527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46951e+04 -1.53485e+04 -1.25336e+05 3.13389e+04 -9.39970e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 3.91482e+00 1.93413e-04 DD step 3657999 load imb.: force 25.3% Step Time Lambda 3658000 73160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14394e+03 1.22132e+04 2.17327e+01 5.40633e+01 -9.11970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43320e+04 -1.52463e+04 -1.25342e+05 3.13799e+04 -9.39624e+04 Temperature Pressure (bar) Constr. rmsd 3.00164e+02 9.50927e+01 1.98499e-04 DD step 3658499 load imb.: force 22.5% Step Time Lambda 3658500 73170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05828e+03 1.23484e+04 3.10186e+01 7.51052e+01 -9.07763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47141e+04 -1.52740e+04 -1.25252e+05 3.14361e+04 -9.38155e+04 Temperature Pressure (bar) Constr. rmsd 3.00702e+02 -2.83933e+01 1.96404e-04 DD step 3658999 load imb.: force 20.8% Step Time Lambda 3659000 73180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06540e+03 1.25071e+04 3.70347e+01 6.91743e+01 -9.08490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55790e+04 -1.53265e+04 -1.26076e+05 3.16072e+04 -9.44687e+04 Temperature Pressure (bar) Constr. rmsd 3.02338e+02 4.81792e+01 1.99670e-04 DD step 3659499 load imb.: force 21.6% Step Time Lambda 3659500 73190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14482e+03 1.25072e+04 3.35889e+01 4.87997e+01 -9.06502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48801e+04 -1.53841e+04 -1.25180e+05 3.13059e+04 -9.38742e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 -1.42090e+01 1.94762e-04 DD step 3659999 load imb.: force 22.9% Step Time Lambda 3660000 73200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21449e+03 1.20276e+04 2.44139e+01 6.68999e+01 -9.17448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40512e+04 -1.50623e+04 -1.25525e+05 3.15981e+04 -9.39268e+04 Temperature Pressure (bar) Constr. rmsd 3.02252e+02 -1.87841e+01 1.85199e-04 DD step 3660499 load imb.: force 19.5% Step Time Lambda 3660500 73210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10798e+03 1.21273e+04 4.03172e+01 6.46569e+01 -9.11305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44412e+04 -1.51767e+04 -1.25408e+05 3.19983e+04 -9.34099e+04 Temperature Pressure (bar) Constr. rmsd 3.06079e+02 -5.17706e+01 1.95081e-04 DD step 3660999 load imb.: force 20.5% Step Time Lambda 3661000 73220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02408e+03 1.23639e+04 3.51679e+01 5.99030e+01 -9.11052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49433e+04 -1.52720e+04 -1.25838e+05 3.12920e+04 -9.45455e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 -7.26626e+01 1.94244e-04 DD step 3661499 load imb.: force 19.7% Step Time Lambda 3661500 73230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05802e+03 1.23856e+04 1.86902e+01 6.87230e+01 -9.11980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46811e+04 -1.53308e+04 -1.25679e+05 3.15092e+04 -9.41697e+04 Temperature Pressure (bar) Constr. rmsd 3.01401e+02 -1.27347e+01 1.92734e-04 DD step 3661999 load imb.: force 19.2% Step Time Lambda 3662000 73240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21156e+03 1.21217e+04 1.92118e+01 6.48488e+01 -9.13429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46328e+04 -1.52611e+04 -1.25819e+05 3.14595e+04 -9.43599e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 -9.41451e+00 2.03084e-04 DD step 3662499 load imb.: force 20.6% Step Time Lambda 3662500 73250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21816e+03 1.22189e+04 3.23430e+01 6.86671e+01 -9.07160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45489e+04 -1.52000e+04 -1.24927e+05 3.14443e+04 -9.34826e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 3.32887e+01 1.97032e-04 DD step 3662999 load imb.: force 18.1% Step Time Lambda 3663000 73260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09488e+03 1.21986e+04 3.45976e+01 6.72248e+01 -9.06519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42706e+04 -1.52226e+04 -1.24750e+05 3.14555e+04 -9.32944e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 1.44662e+01 1.92646e-04 DD step 3663499 load imb.: force 23.5% Step Time Lambda 3663500 73270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34235e+03 1.22878e+04 4.44538e+01 6.14142e+01 -9.09507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54041e+04 -1.53473e+04 -1.25966e+05 3.15130e+04 -9.44532e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 3.88885e+01 1.95735e-04 DD step 3663999 load imb.: force 23.0% Step Time Lambda 3664000 73280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16873e+03 1.23791e+04 2.50055e+01 4.55567e+01 -9.11979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49907e+04 -1.53200e+04 -1.25890e+05 3.17423e+04 -9.41480e+04 Temperature Pressure (bar) Constr. rmsd 3.03630e+02 3.14991e+01 2.00066e-04 DD step 3664499 load imb.: force 19.4% Step Time Lambda 3664500 73290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97141e+03 1.23242e+04 2.35190e+01 6.03993e+01 -9.11656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45871e+04 -1.51801e+04 -1.25553e+05 3.17262e+04 -9.38271e+04 Temperature Pressure (bar) Constr. rmsd 3.03477e+02 -8.14088e+01 1.90734e-04 DD step 3664999 load imb.: force 17.8% Step Time Lambda 3665000 73300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98202e+03 1.21625e+04 2.20260e+01 8.01820e+01 -9.08748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48543e+04 -1.51118e+04 -1.25594e+05 3.12573e+04 -9.43368e+04 Temperature Pressure (bar) Constr. rmsd 2.98992e+02 6.31488e+01 1.97184e-04 DD step 3665499 load imb.: force 20.7% Step Time Lambda 3665500 73310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22589e+03 1.21459e+04 3.31925e+01 5.92802e+01 -9.11864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44447e+04 -1.51694e+04 -1.25336e+05 3.13996e+04 -9.39365e+04 Temperature Pressure (bar) Constr. rmsd 3.00353e+02 7.18575e+00 2.00974e-04 DD step 3665999 load imb.: force 20.5% Step Time Lambda 3666000 73320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80108e+03 1.22500e+04 3.96409e+01 4.71372e+01 -9.04808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51527e+04 -1.51580e+04 -1.25654e+05 3.12676e+04 -9.43860e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 3.34750e+01 1.94210e-04 DD step 3666499 load imb.: force 20.8% Step Time Lambda 3666500 73330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09926e+03 1.23135e+04 2.52849e+01 7.64652e+01 -9.16453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46328e+04 -1.52211e+04 -1.25985e+05 3.11850e+04 -9.47997e+04 Temperature Pressure (bar) Constr. rmsd 2.98299e+02 -1.01997e+02 1.96721e-04 DD step 3666999 load imb.: force 19.4% Step Time Lambda 3667000 73340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98636e+03 1.22380e+04 2.77850e+01 8.20596e+01 -9.13763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44653e+04 -1.51866e+04 -1.25694e+05 3.15766e+04 -9.41174e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 -9.28751e+00 2.07398e-04 DD step 3667499 load imb.: force 19.3% Step Time Lambda 3667500 73350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08051e+03 1.22698e+04 3.04656e+01 8.45454e+01 -9.08437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44273e+04 -1.52780e+04 -1.25084e+05 3.13009e+04 -9.37828e+04 Temperature Pressure (bar) Constr. rmsd 2.99409e+02 6.99960e+00 1.96230e-04 DD step 3667999 load imb.: force 17.6% Step Time Lambda 3668000 73360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06414e+03 1.21585e+04 4.34608e+01 5.46047e+01 -9.09135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46184e+04 -1.52042e+04 -1.25415e+05 3.16634e+04 -9.37520e+04 Temperature Pressure (bar) Constr. rmsd 3.02876e+02 7.07381e+01 1.95627e-04 DD step 3668499 load imb.: force 21.8% Step Time Lambda 3668500 73370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00729e+03 1.22165e+04 4.08256e+01 7.86285e+01 -9.09756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46872e+04 -1.51945e+04 -1.25514e+05 3.11993e+04 -9.43147e+04 Temperature Pressure (bar) Constr. rmsd 2.98437e+02 -3.89861e+01 1.91842e-04 DD step 3668999 load imb.: force 20.6% Step Time Lambda 3669000 73380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07406e+03 1.23164e+04 1.56817e+01 5.10324e+01 -9.07191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47816e+04 -1.53190e+04 -1.25362e+05 3.15119e+04 -9.38506e+04 Temperature Pressure (bar) Constr. rmsd 3.01427e+02 -1.09066e+00 1.94605e-04 DD step 3669499 load imb.: force 18.0% Step Time Lambda 3669500 73390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91914e+03 1.24309e+04 2.65026e+01 6.37210e+01 -9.08938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51098e+04 -1.52283e+04 -1.25792e+05 3.14395e+04 -9.43521e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 -5.96944e+01 2.15952e-04 DD step 3669999 load imb.: force 21.7% Step Time Lambda 3670000 73400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99685e+03 1.22289e+04 4.27195e+01 5.76811e+01 -9.08269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46064e+04 -1.51733e+04 -1.25280e+05 3.14853e+04 -9.37951e+04 Temperature Pressure (bar) Constr. rmsd 3.01173e+02 5.02270e+01 2.06862e-04 DD step 3670499 load imb.: force 24.0% Step Time Lambda 3670500 73410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16234e+03 1.23647e+04 3.10158e+01 7.22322e+01 -9.07635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47293e+04 -1.52495e+04 -1.25112e+05 3.11971e+04 -9.39149e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 1.24439e+00 2.01557e-04 DD step 3670999 load imb.: force 21.4% Step Time Lambda 3671000 73420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08089e+03 1.21055e+04 2.15471e+01 7.30537e+01 -9.12030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51346e+04 -1.52067e+04 -1.26263e+05 3.15826e+04 -9.46806e+04 Temperature Pressure (bar) Constr. rmsd 3.02103e+02 3.89980e+01 1.96999e-04 DD step 3671499 load imb.: force 20.9% Step Time Lambda 3671500 73430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05397e+03 1.21271e+04 2.30919e+01 7.53439e+01 -9.06086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48806e+04 -1.51706e+04 -1.25380e+05 3.16242e+04 -9.37561e+04 Temperature Pressure (bar) Constr. rmsd 3.02501e+02 -3.54308e+01 2.00623e-04 DD step 3671999 load imb.: force 17.6% Step Time Lambda 3672000 73440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22768e+03 1.23086e+04 3.99959e+01 6.23336e+01 -9.07980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50248e+04 -1.54318e+04 -1.25616e+05 3.13678e+04 -9.42481e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 -4.01628e+00 1.90296e-04 DD step 3672499 load imb.: force 20.1% Step Time Lambda 3672500 73450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01502e+03 1.23402e+04 1.89459e+01 5.72660e+01 -9.14495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48938e+04 -1.51610e+04 -1.26073e+05 3.16036e+04 -9.44692e+04 Temperature Pressure (bar) Constr. rmsd 3.02304e+02 7.85883e+00 1.89960e-04 DD step 3672999 load imb.: force 21.8% Step Time Lambda 3673000 73460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98309e+03 1.20416e+04 2.37942e+01 4.83498e+01 -9.07003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45178e+04 -1.51504e+04 -1.25272e+05 3.17586e+04 -9.35130e+04 Temperature Pressure (bar) Constr. rmsd 3.03786e+02 6.12662e-01 1.84458e-04 DD step 3673499 load imb.: force 21.8% Step Time Lambda 3673500 73470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08367e+03 1.21448e+04 3.69846e+01 7.29356e+01 -9.07711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46459e+04 -1.53167e+04 -1.25395e+05 3.12523e+04 -9.41430e+04 Temperature Pressure (bar) Constr. rmsd 2.98943e+02 -7.16223e-01 1.96186e-04 DD step 3673999 load imb.: force 23.7% Step Time Lambda 3674000 73480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30662e+03 1.24300e+04 5.37774e+01 5.61154e+01 -9.04590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49864e+04 -1.54626e+04 -1.25061e+05 3.16973e+04 -9.33642e+04 Temperature Pressure (bar) Constr. rmsd 3.03200e+02 9.58879e+00 1.88669e-04 DD step 3674499 load imb.: force 19.6% Step Time Lambda 3674500 73490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98939e+03 1.22733e+04 2.96134e+01 7.32511e+01 -9.10079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42435e+04 -1.51996e+04 -1.25085e+05 3.18442e+04 -9.32413e+04 Temperature Pressure (bar) Constr. rmsd 3.04605e+02 2.72529e+01 1.93165e-04 DD step 3674999 load imb.: force 20.2% Step Time Lambda 3675000 73500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12615e+03 1.22933e+04 2.96434e+01 7.21822e+01 -9.05490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48231e+04 -1.52971e+04 -1.25148e+05 3.12832e+04 -9.38648e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 5.63795e+00 1.91749e-04 DD step 3675499 load imb.: force 18.3% Step Time Lambda 3675500 73510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04889e+03 1.22919e+04 2.19184e+01 6.29967e+01 -9.07695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48357e+04 -1.52736e+04 -1.25453e+05 3.12937e+04 -9.41594e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 5.89721e+01 1.96028e-04 DD step 3675999 load imb.: force 22.1% Step Time Lambda 3676000 73520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07933e+03 1.21630e+04 4.97342e+01 7.15613e+01 -9.12071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47298e+04 -1.52070e+04 -1.25780e+05 3.16214e+04 -9.41590e+04 Temperature Pressure (bar) Constr. rmsd 3.02474e+02 -9.13170e+01 2.03091e-04 DD step 3676499 load imb.: force 22.8% Step Time Lambda 3676500 73530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03346e+03 1.22334e+04 3.72049e+01 5.54023e+01 -9.09887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49365e+04 -1.51791e+04 -1.25745e+05 3.15518e+04 -9.41930e+04 Temperature Pressure (bar) Constr. rmsd 3.01809e+02 1.25496e+01 2.05160e-04 DD step 3676999 load imb.: force 18.9% Step Time Lambda 3677000 73540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26952e+03 1.23590e+04 2.57264e+01 5.56474e+01 -9.05696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47631e+04 -1.52879e+04 -1.24911e+05 3.15634e+04 -9.33474e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 -2.41386e+01 2.04277e-04 DD step 3677499 load imb.: force 20.2% Step Time Lambda 3677500 73550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95019e+03 1.20522e+04 2.44473e+01 5.74913e+01 -9.12201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45616e+04 -1.50940e+04 -1.25791e+05 3.13986e+04 -9.43927e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 2.69382e+01 1.87637e-04 DD step 3677999 load imb.: force 20.0% Step Time Lambda 3678000 73560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19632e+03 1.21661e+04 1.94187e+01 6.18821e+01 -9.13273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50860e+04 -1.53129e+04 -1.26282e+05 3.13123e+04 -9.49702e+04 Temperature Pressure (bar) Constr. rmsd 2.99518e+02 -2.36287e+01 1.94282e-04 DD step 3678499 load imb.: force 19.4% Step Time Lambda 3678500 73570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07707e+03 1.24320e+04 3.86378e+01 6.11517e+01 -9.11265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48312e+04 -1.52731e+04 -1.25622e+05 3.13748e+04 -9.42472e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 4.90553e+01 1.96470e-04 DD step 3678999 load imb.: force 23.5% Step Time Lambda 3679000 73580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04054e+03 1.22576e+04 4.70777e+01 6.88946e+01 -9.12809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50016e+04 -1.51136e+04 -1.25982e+05 3.10370e+04 -9.49448e+04 Temperature Pressure (bar) Constr. rmsd 2.96884e+02 8.14677e+01 1.98178e-04 DD step 3679499 load imb.: force 17.7% Step Time Lambda 3679500 73590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00747e+03 1.22082e+04 2.41788e+01 5.49997e+01 -9.14578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43019e+04 -1.50613e+04 -1.25526e+05 3.14378e+04 -9.40884e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 3.06904e+00 2.02459e-04 DD step 3679999 load imb.: force 23.5% Step Time Lambda 3680000 73600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18288e+03 1.24156e+04 3.56454e+01 8.70041e+01 -9.10982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53232e+04 -1.53861e+04 -1.26086e+05 3.12171e+04 -9.48692e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 1.62114e+01 1.94223e-04 DD step 3680499 load imb.: force 25.4% Step Time Lambda 3680500 73610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96581e+03 1.22311e+04 3.48206e+01 6.17562e+01 -9.15130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48800e+04 -1.51322e+04 -1.26232e+05 3.11626e+04 -9.50691e+04 Temperature Pressure (bar) Constr. rmsd 2.98085e+02 -5.90870e+01 1.88050e-04 DD step 3680999 load imb.: force 27.1% Step Time Lambda 3681000 73620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03361e+03 1.22467e+04 3.74420e+01 7.42979e+01 -9.10860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42849e+04 -1.51422e+04 -1.25121e+05 3.14036e+04 -9.37175e+04 Temperature Pressure (bar) Constr. rmsd 3.00391e+02 3.67838e+01 1.98594e-04 DD step 3681499 load imb.: force 19.8% Step Time Lambda 3681500 73630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18998e+03 1.24190e+04 3.71530e+01 6.39677e+01 -9.08575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50541e+04 -1.53080e+04 -1.25510e+05 3.11324e+04 -9.43772e+04 Temperature Pressure (bar) Constr. rmsd 2.97797e+02 1.62970e+01 2.01825e-04 DD step 3681999 load imb.: force 22.3% Step Time Lambda 3682000 73640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21055e+03 1.24651e+04 2.47037e+01 6.47182e+01 -9.07831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49542e+04 -1.53036e+04 -1.25276e+05 3.12335e+04 -9.40424e+04 Temperature Pressure (bar) Constr. rmsd 2.98764e+02 -2.01451e+01 1.97755e-04 DD step 3682499 load imb.: force 20.9% Step Time Lambda 3682500 73650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23389e+03 1.22427e+04 3.14127e+01 6.15443e+01 -9.12243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44909e+04 -1.51638e+04 -1.25309e+05 3.12448e+04 -9.40647e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 -3.50781e+01 1.98503e-04 DD step 3682999 load imb.: force 17.9% Step Time Lambda 3683000 73660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24729e+03 1.24946e+04 1.85627e+01 5.55259e+01 -9.11591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51647e+04 -1.55277e+04 -1.26036e+05 3.15066e+04 -9.45289e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 -1.74769e+01 1.95146e-04 DD step 3683499 load imb.: force 20.8% Step Time Lambda 3683500 73670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94751e+03 1.21299e+04 2.73328e+01 3.40114e+01 -9.16472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44969e+04 -1.51769e+04 -1.26182e+05 3.10565e+04 -9.51258e+04 Temperature Pressure (bar) Constr. rmsd 2.97070e+02 -4.19643e+01 1.91725e-04 DD step 3683999 load imb.: force 21.3% Step Time Lambda 3684000 73680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16158e+03 1.21696e+04 3.11920e+01 5.03250e+01 -9.07050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45298e+04 -1.53165e+04 -1.25139e+05 3.10242e+04 -9.41144e+04 Temperature Pressure (bar) Constr. rmsd 2.96761e+02 -1.67847e+01 1.91812e-04 DD step 3684499 load imb.: force 18.5% Step Time Lambda 3684500 73690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07939e+03 1.19154e+04 2.53610e+01 5.30355e+01 -9.09997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41227e+04 -1.50123e+04 -1.25062e+05 3.13382e+04 -9.37233e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 6.81445e+00 1.93424e-04 DD step 3684999 load imb.: force 18.5% Step Time Lambda 3685000 73700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14661e+03 1.23658e+04 3.80317e+01 5.67609e+01 -9.08692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46390e+04 -1.52817e+04 -1.25183e+05 3.05318e+04 -9.46508e+04 Temperature Pressure (bar) Constr. rmsd 2.92052e+02 4.76875e+01 1.79858e-04 DD step 3685499 load imb.: force 18.1% Step Time Lambda 3685500 73710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18179e+03 1.24155e+04 2.81461e+01 5.80027e+01 -9.17461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50684e+04 -1.53847e+04 -1.26516e+05 3.17259e+04 -9.47899e+04 Temperature Pressure (bar) Constr. rmsd 3.03473e+02 -2.42736e+00 2.07749e-04 DD step 3685999 load imb.: force 21.2% Step Time Lambda 3686000 73720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18734e+03 1.24314e+04 2.82999e+01 7.52124e+01 -9.13913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47792e+04 -1.52221e+04 -1.25670e+05 3.11247e+04 -9.45457e+04 Temperature Pressure (bar) Constr. rmsd 2.97722e+02 8.40349e+00 1.92810e-04 DD step 3686499 load imb.: force 24.0% Step Time Lambda 3686500 73730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18809e+03 1.25397e+04 1.88596e+01 6.26585e+01 -9.09996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54968e+04 -1.53495e+04 -1.26037e+05 3.13712e+04 -9.46654e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 3.97729e+01 1.98478e-04 DD step 3686999 load imb.: force 19.8% Step Time Lambda 3687000 73740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02604e+03 1.23674e+04 3.32864e+01 5.40107e+01 -9.08362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51261e+04 -1.53050e+04 -1.25787e+05 3.14882e+04 -9.42983e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 4.48131e+01 1.87757e-04 DD step 3687499 load imb.: force 22.6% Step Time Lambda 3687500 73750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03667e+03 1.24978e+04 2.24251e+01 5.61213e+01 -9.07314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52326e+04 -1.53479e+04 -1.25699e+05 3.13091e+04 -9.43897e+04 Temperature Pressure (bar) Constr. rmsd 2.99487e+02 -2.18135e+01 2.05494e-04 DD step 3687999 load imb.: force 20.7% Step Time Lambda 3688000 73760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19799e+03 1.26613e+04 3.98348e+01 6.71974e+01 -9.11453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58801e+04 -1.54941e+04 -1.26553e+05 3.13595e+04 -9.51938e+04 Temperature Pressure (bar) Constr. rmsd 2.99969e+02 4.85827e+01 2.01670e-04 DD step 3688499 load imb.: force 20.6% Step Time Lambda 3688500 73770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03011e+03 1.23839e+04 2.43541e+01 6.46985e+01 -9.09042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49901e+04 -1.52475e+04 -1.25639e+05 3.16153e+04 -9.40235e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 4.19846e+01 1.95299e-04 DD step 3688999 load imb.: force 21.1% Step Time Lambda 3689000 73780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09890e+03 1.24411e+04 2.64036e+01 5.10105e+01 -9.14785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48915e+04 -1.52745e+04 -1.26027e+05 3.13215e+04 -9.47055e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 -1.92067e+01 2.01612e-04 DD step 3689499 load imb.: force 19.8% Step Time Lambda 3689500 73790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99133e+03 1.22797e+04 3.73560e+01 4.89600e+01 -9.14980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48279e+04 -1.52398e+04 -1.26208e+05 3.13347e+04 -9.48737e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 -7.29004e+00 1.99731e-04 DD step 3689999 load imb.: force 19.6% Step Time Lambda 3690000 73800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14166e+03 1.21227e+04 1.89957e+01 8.23250e+01 -9.12538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42132e+04 -1.52313e+04 -1.25333e+05 3.12576e+04 -9.40751e+04 Temperature Pressure (bar) Constr. rmsd 2.98994e+02 -2.81682e+01 1.95683e-04 DD step 3690499 load imb.: force 17.8% Step Time Lambda 3690500 73810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05253e+03 1.24308e+04 3.29366e+01 7.37185e+01 -9.08801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48285e+04 -1.52547e+04 -1.25373e+05 3.12864e+04 -9.40870e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 7.79159e+00 1.97421e-04 DD step 3690999 load imb.: force 19.2% Step Time Lambda 3691000 73820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98151e+03 1.25859e+04 2.07454e+01 4.70540e+01 -9.08351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52762e+04 -1.53416e+04 -1.25818e+05 3.15430e+04 -9.42747e+04 Temperature Pressure (bar) Constr. rmsd 3.01725e+02 7.87674e+01 2.10338e-04 DD step 3691499 load imb.: force 20.0% Step Time Lambda 3691500 73830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20049e+03 1.21559e+04 2.79220e+01 6.87627e+01 -9.10300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45588e+04 -1.53605e+04 -1.25496e+05 3.06562e+04 -9.48400e+04 Temperature Pressure (bar) Constr. rmsd 2.93241e+02 -1.37872e+00 1.97509e-04 DD step 3691999 load imb.: force 19.7% Step Time Lambda 3692000 73840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34753e+03 1.21668e+04 3.35962e+01 9.02457e+01 -9.11075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44058e+04 -1.53454e+04 -1.25220e+05 3.16012e+04 -9.36192e+04 Temperature Pressure (bar) Constr. rmsd 3.02281e+02 4.81195e+01 1.92462e-04 DD step 3692499 load imb.: force 19.5% Step Time Lambda 3692500 73850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02198e+03 1.23008e+04 3.97399e+01 6.72681e+01 -9.10218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48324e+04 -1.52588e+04 -1.25683e+05 3.09548e+04 -9.47284e+04 Temperature Pressure (bar) Constr. rmsd 2.96098e+02 2.12781e+00 2.13172e-04 DD step 3692999 load imb.: force 18.4% Step Time Lambda 3693000 73860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08489e+03 1.21766e+04 2.66415e+01 6.93778e+01 -9.11783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45066e+04 -1.52576e+04 -1.25585e+05 3.12249e+04 -9.43602e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 2.65930e+01 2.00085e-04 DD step 3693499 load imb.: force 22.4% Step Time Lambda 3693500 73870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18086e+03 1.23955e+04 2.22004e+01 6.73130e+01 -9.14010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45807e+04 -1.53664e+04 -1.25682e+05 3.10832e+04 -9.45990e+04 Temperature Pressure (bar) Constr. rmsd 2.97326e+02 6.18423e+00 1.99932e-04 DD step 3693999 load imb.: force 24.1% Step Time Lambda 3694000 73880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99478e+03 1.22892e+04 2.43293e+01 5.63651e+01 -9.11665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48712e+04 -1.53317e+04 -1.26005e+05 3.17982e+04 -9.42065e+04 Temperature Pressure (bar) Constr. rmsd 3.04165e+02 3.75652e+01 1.90197e-04 DD step 3694499 load imb.: force 23.5% Step Time Lambda 3694500 73890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28033e+03 1.22460e+04 4.70645e+01 7.49138e+01 -9.13403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42653e+04 -1.54148e+04 -1.25372e+05 3.12421e+04 -9.41300e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 -4.83584e+01 1.96843e-04 DD step 3694999 load imb.: force 21.1% Step Time Lambda 3695000 73900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16480e+03 1.21667e+04 3.47772e+01 5.15949e+01 -9.13195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46129e+04 -1.52485e+04 -1.25763e+05 3.22284e+04 -9.35347e+04 Temperature Pressure (bar) Constr. rmsd 3.08280e+02 6.59428e+01 1.95169e-04 DD step 3695499 load imb.: force 21.8% Step Time Lambda 3695500 73910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93230e+03 1.21748e+04 3.64648e+01 6.31520e+01 -9.13257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47273e+04 -1.51330e+04 -1.25979e+05 3.16023e+04 -9.43770e+04 Temperature Pressure (bar) Constr. rmsd 3.02291e+02 -2.76632e+01 1.99101e-04 DD step 3695999 load imb.: force 18.1% Step Time Lambda 3696000 73920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23333e+03 1.23872e+04 4.21992e+01 6.40733e+01 -9.14852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47052e+04 -1.53527e+04 -1.25816e+05 3.12448e+04 -9.45716e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 -1.44453e+01 1.94474e-04 DD step 3696499 load imb.: force 24.1% Step Time Lambda 3696500 73930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04052e+03 1.21369e+04 3.40568e+01 7.93191e+01 -9.12470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45136e+04 -1.51794e+04 -1.25649e+05 3.12728e+04 -9.43764e+04 Temperature Pressure (bar) Constr. rmsd 2.99139e+02 -3.31337e+00 2.03415e-04 DD step 3696999 load imb.: force 18.6% Step Time Lambda 3697000 73940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25626e+03 1.21995e+04 2.51809e+01 5.36422e+01 -9.11898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45062e+04 -1.52466e+04 -1.25408e+05 3.12213e+04 -9.41867e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 -9.73010e+00 2.00193e-04 DD step 3697499 load imb.: force 20.4% Step Time Lambda 3697500 73950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29948e+03 1.21910e+04 2.38939e+01 7.11572e+01 -9.13148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45558e+04 -1.52415e+04 -1.25526e+05 3.14496e+04 -9.40769e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 7.53602e+01 2.04370e-04 DD step 3697999 load imb.: force 21.3% Step Time Lambda 3698000 73960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24537e+03 1.22792e+04 3.71673e+01 4.35547e+01 -9.11068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46266e+04 -1.52418e+04 -1.25370e+05 3.11240e+04 -9.42459e+04 Temperature Pressure (bar) Constr. rmsd 2.97716e+02 4.30629e+00 1.91087e-04 DD step 3698499 load imb.: force 19.7% Step Time Lambda 3698500 73970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30195e+03 1.22199e+04 3.86914e+01 6.53896e+01 -9.09099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53752e+04 -1.53285e+04 -1.25988e+05 3.08977e+04 -9.50900e+04 Temperature Pressure (bar) Constr. rmsd 2.95551e+02 -4.02234e+00 1.83385e-04 DD step 3698999 load imb.: force 22.2% Step Time Lambda 3699000 73980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96113e+03 1.24223e+04 2.52717e+01 5.13101e+01 -9.13934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48353e+04 -1.52253e+04 -1.25994e+05 3.13402e+04 -9.46539e+04 Temperature Pressure (bar) Constr. rmsd 2.99784e+02 2.44404e+01 1.95867e-04 DD step 3699499 load imb.: force 21.5% Step Time Lambda 3699500 73990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25285e+03 1.21314e+04 2.42379e+01 6.22695e+01 -9.12306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46048e+04 -1.52901e+04 -1.25655e+05 3.12879e+04 -9.43670e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 -1.22916e+02 1.99015e-04 DD step 3699999 load imb.: force 23.2% Step Time Lambda 3700000 74000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15335e+03 1.23460e+04 1.90698e+01 5.26644e+01 -9.15164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50631e+04 -1.52888e+04 -1.26297e+05 3.13173e+04 -9.49800e+04 Temperature Pressure (bar) Constr. rmsd 2.99566e+02 4.47925e+01 2.10034e-04 DD step 3700499 load imb.: force 20.8% Step Time Lambda 3700500 74010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11101e+03 1.22601e+04 4.36804e+01 4.82082e+01 -9.14256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42249e+04 -1.51587e+04 -1.25346e+05 3.14945e+04 -9.38518e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 -2.30859e+01 2.01731e-04 DD step 3700999 load imb.: force 19.5% Step Time Lambda 3701000 74020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88626e+03 1.22596e+04 3.18831e+01 5.52384e+01 -9.10413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49426e+04 -1.53234e+04 -1.26074e+05 3.16316e+04 -9.44427e+04 Temperature Pressure (bar) Constr. rmsd 3.02572e+02 1.93055e+01 1.90124e-04 DD step 3701499 load imb.: force 22.0% Step Time Lambda 3701500 74030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98036e+03 1.22570e+04 2.23823e+01 5.56320e+01 -9.11390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49487e+04 -1.50224e+04 -1.25795e+05 3.12638e+04 -9.45310e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 -1.65501e+01 1.89520e-04 DD step 3701999 load imb.: force 22.6% Step Time Lambda 3702000 74040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20323e+03 1.24629e+04 3.82988e+01 6.94649e+01 -9.13274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56707e+04 -1.53119e+04 -1.26536e+05 3.14558e+04 -9.50802e+04 Temperature Pressure (bar) Constr. rmsd 3.00891e+02 5.47078e-02 1.77621e-04 DD step 3702499 load imb.: force 21.0% Step Time Lambda 3702500 74050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13109e+03 1.23512e+04 2.75527e+01 6.78267e+01 -9.13992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53969e+04 -1.54194e+04 -1.26638e+05 3.14463e+04 -9.51916e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 3.48486e+01 2.15389e-04 DD step 3702999 load imb.: force 19.7% Step Time Lambda 3703000 74060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79115e+03 1.24269e+04 5.25280e+01 8.07008e+01 -9.11707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53938e+04 -1.53960e+04 -1.26609e+05 3.10014e+04 -9.56078e+04 Temperature Pressure (bar) Constr. rmsd 2.96543e+02 -9.14383e+01 1.91709e-04 DD step 3703499 load imb.: force 18.7% Step Time Lambda 3703500 74070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01563e+03 1.21124e+04 2.75366e+01 5.63445e+01 -9.12422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49754e+04 -1.52964e+04 -1.26302e+05 3.11254e+04 -9.51767e+04 Temperature Pressure (bar) Constr. rmsd 2.97730e+02 -1.95472e+01 1.95058e-04 DD step 3703999 load imb.: force 20.9% Step Time Lambda 3704000 74080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96716e+03 1.21335e+04 4.52037e+01 5.15440e+01 -9.09428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46363e+04 -1.52437e+04 -1.25625e+05 3.11961e+04 -9.44293e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 8.27861e+01 1.95523e-04 DD step 3704499 load imb.: force 20.5% Step Time Lambda 3704500 74090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91251e+03 1.22528e+04 3.26817e+01 4.74970e+01 -9.15942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43134e+04 -1.52310e+04 -1.25893e+05 3.13147e+04 -9.45783e+04 Temperature Pressure (bar) Constr. rmsd 2.99541e+02 -3.77663e+00 1.98694e-04 DD step 3704999 load imb.: force 18.8% Step Time Lambda 3705000 74100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01099e+03 1.23817e+04 3.58081e+01 4.76597e+01 -9.15823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46878e+04 -1.52754e+04 -1.26069e+05 3.13227e+04 -9.47465e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 1.03163e+02 1.92267e-04 DD step 3705499 load imb.: force 19.9% Step Time Lambda 3705500 74110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14834e+03 1.23582e+04 3.50581e+01 3.91911e+01 -9.18610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52180e+04 -1.53263e+04 -1.26824e+05 3.11471e+04 -9.56773e+04 Temperature Pressure (bar) Constr. rmsd 2.97938e+02 -1.29638e-01 1.95051e-04 DD step 3705999 load imb.: force 21.0% Step Time Lambda 3706000 74120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13395e+03 1.23499e+04 7.20468e+01 5.17250e+01 -9.10208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46281e+04 -1.51548e+04 -1.25196e+05 3.11784e+04 -9.40177e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 -9.48065e+01 2.08996e-04 DD step 3706499 load imb.: force 22.4% Step Time Lambda 3706500 74130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05715e+03 1.22480e+04 4.45768e+01 6.02222e+01 -9.10341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46381e+04 -1.53303e+04 -1.25593e+05 3.09223e+04 -9.46704e+04 Temperature Pressure (bar) Constr. rmsd 2.95786e+02 -1.74103e+01 1.86381e-04 DD step 3706999 load imb.: force 22.7% Step Time Lambda 3707000 74140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06862e+03 1.21270e+04 1.82038e+01 5.58280e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47389e+04 -1.52436e+04 -1.25770e+05 3.15284e+04 -9.42419e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 -2.53182e+01 1.94985e-04 DD step 3707499 load imb.: force 20.8% Step Time Lambda 3707500 74150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18287e+03 1.21618e+04 4.72689e+01 5.57658e+01 -9.11208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43825e+04 -1.52385e+04 -1.25294e+05 3.08045e+04 -9.44895e+04 Temperature Pressure (bar) Constr. rmsd 2.94660e+02 7.10730e+01 1.91906e-04 DD step 3707999 load imb.: force 19.8% Step Time Lambda 3708000 74160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92905e+03 1.22764e+04 2.45702e+01 5.63108e+01 -9.08461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44161e+04 -1.51636e+04 -1.25139e+05 3.11209e+04 -9.40185e+04 Temperature Pressure (bar) Constr. rmsd 2.97686e+02 2.93416e+01 1.90997e-04 DD step 3708499 load imb.: force 17.0% Step Time Lambda 3708500 74170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05601e+03 1.22334e+04 1.72382e+01 5.59496e+01 -9.08182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50386e+04 -1.51068e+04 -1.25601e+05 3.11224e+04 -9.44787e+04 Temperature Pressure (bar) Constr. rmsd 2.97701e+02 3.16108e+01 1.91896e-04 DD step 3708999 load imb.: force 21.9% Step Time Lambda 3709000 74180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11258e+03 1.22431e+04 3.15463e+01 5.40521e+01 -9.12003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48652e+04 -1.52877e+04 -1.25912e+05 3.12679e+04 -9.46440e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 8.03904e+01 1.97327e-04 DD step 3709499 load imb.: force 18.1% Step Time Lambda 3709500 74190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24404e+03 1.21252e+04 3.97736e+01 6.81080e+01 -9.14324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43676e+04 -1.52065e+04 -1.25530e+05 3.19320e+04 -9.35975e+04 Temperature Pressure (bar) Constr. rmsd 3.05445e+02 7.65641e+00 2.03726e-04 DD step 3709999 load imb.: force 18.3% Step Time Lambda 3710000 74200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84407e+03 1.24410e+04 2.30967e+01 6.74339e+01 -9.12003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53446e+04 -1.53608e+04 -1.26530e+05 3.10875e+04 -9.54425e+04 Temperature Pressure (bar) Constr. rmsd 2.97367e+02 -1.39193e+01 1.93742e-04 DD step 3710499 load imb.: force 17.1% Step Time Lambda 3710500 74210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01798e+03 1.22337e+04 2.54431e+01 5.32447e+01 -9.14568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50832e+04 -1.52161e+04 -1.26426e+05 3.14076e+04 -9.50181e+04 Temperature Pressure (bar) Constr. rmsd 3.00429e+02 -7.31067e+01 2.00702e-04 DD step 3710999 load imb.: force 18.1% Step Time Lambda 3711000 74220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95938e+03 1.21181e+04 3.12754e+01 5.67385e+01 -9.10263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45105e+04 -1.52554e+04 -1.25627e+05 3.11161e+04 -9.45105e+04 Temperature Pressure (bar) Constr. rmsd 2.97641e+02 1.81378e+00 1.89208e-04 DD step 3711499 load imb.: force 19.5% Step Time Lambda 3711500 74230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06313e+03 1.21224e+04 2.95323e+01 8.88557e+01 -9.13092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42833e+04 -1.52068e+04 -1.25495e+05 3.14265e+04 -9.40689e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 -1.02009e+02 1.95019e-04 DD step 3711999 load imb.: force 21.0% Step Time Lambda 3712000 74240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29267e+03 1.21045e+04 4.17223e+01 6.47221e+01 -9.10447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53035e+04 -1.52694e+04 -1.26114e+05 3.15484e+04 -9.45656e+04 Temperature Pressure (bar) Constr. rmsd 3.01775e+02 4.46819e+01 2.08494e-04 DD step 3712499 load imb.: force 23.2% Step Time Lambda 3712500 74250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96165e+03 1.22008e+04 3.06340e+01 5.44049e+01 -9.09554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47199e+04 -1.52125e+04 -1.25640e+05 3.08105e+04 -9.48299e+04 Temperature Pressure (bar) Constr. rmsd 2.94717e+02 8.57711e+01 1.88345e-04 DD step 3712999 load imb.: force 18.8% Step Time Lambda 3713000 74260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02425e+03 1.20558e+04 4.00215e+01 5.50749e+01 -9.12534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42495e+04 -1.51894e+04 -1.25517e+05 3.15591e+04 -9.39581e+04 Temperature Pressure (bar) Constr. rmsd 3.01878e+02 -6.86646e+01 1.90808e-04 DD step 3713499 load imb.: force 21.2% Step Time Lambda 3713500 74270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07101e+03 1.24950e+04 2.97931e+01 4.69548e+01 -9.06140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57288e+04 -1.54881e+04 -1.26188e+05 3.19354e+04 -9.42527e+04 Temperature Pressure (bar) Constr. rmsd 3.05477e+02 1.48477e+01 2.01859e-04 DD step 3713999 load imb.: force 21.1% Step Time Lambda 3714000 74280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99229e+03 1.22927e+04 3.38570e+01 5.40205e+01 -9.10650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47490e+04 -1.52461e+04 -1.25687e+05 3.14309e+04 -9.42563e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 -2.18272e+01 2.01608e-04 DD step 3714499 load imb.: force 17.4% Step Time Lambda 3714500 74290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20045e+03 1.23324e+04 2.06410e+01 4.59408e+01 -9.08550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58394e+04 -1.54672e+04 -1.26562e+05 3.14070e+04 -9.51552e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 1.54555e+02 2.09680e-04 DD step 3714999 load imb.: force 18.7% Step Time Lambda 3715000 74300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11156e+03 1.22970e+04 2.99767e+01 7.50984e+01 -9.07408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48165e+04 -1.52767e+04 -1.25320e+05 3.12763e+04 -9.40439e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 1.90370e+01 2.03529e-04 DD step 3715499 load imb.: force 22.1% Step Time Lambda 3715500 74310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98971e+03 1.20392e+04 2.36622e+01 6.28297e+01 -9.11181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45236e+04 -1.52228e+04 -1.25749e+05 3.09574e+04 -9.47917e+04 Temperature Pressure (bar) Constr. rmsd 2.96123e+02 1.50360e+01 1.86985e-04 DD step 3715999 load imb.: force 23.6% Step Time Lambda 3716000 74320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02711e+03 1.22008e+04 3.09897e+01 7.84015e+01 -9.06990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50104e+04 -1.51209e+04 -1.25493e+05 3.11180e+04 -9.43750e+04 Temperature Pressure (bar) Constr. rmsd 2.97659e+02 5.76512e+01 1.94277e-04 DD step 3716499 load imb.: force 20.4% Step Time Lambda 3716500 74330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06009e+03 1.21175e+04 2.87260e+01 5.32513e+01 -9.07219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53581e+04 -1.52308e+04 -1.26051e+05 3.13818e+04 -9.46694e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 6.63592e+01 1.94019e-04 DD step 3716999 load imb.: force 19.4% Step Time Lambda 3717000 74340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19509e+03 1.21748e+04 3.18165e+01 8.83389e+01 -9.07151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41832e+04 -1.51649e+04 -1.24573e+05 3.12135e+04 -9.33596e+04 Temperature Pressure (bar) Constr. rmsd 2.98573e+02 -1.31128e+02 1.85655e-04 DD step 3717499 load imb.: force 16.9% Step Time Lambda 3717500 74350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07487e+03 1.22086e+04 3.52102e+01 6.49790e+01 -9.09209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45660e+04 -1.52291e+04 -1.25332e+05 3.15334e+04 -9.37989e+04 Temperature Pressure (bar) Constr. rmsd 3.01633e+02 -5.25164e+01 1.99518e-04 DD step 3717999 load imb.: force 19.8% Step Time Lambda 3718000 74360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12052e+03 1.24324e+04 2.70145e+01 7.24724e+01 -9.13877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45573e+04 -1.53237e+04 -1.25616e+05 3.15987e+04 -9.40176e+04 Temperature Pressure (bar) Constr. rmsd 3.02257e+02 -1.65157e+01 2.04902e-04 DD step 3718499 load imb.: force 19.7% Step Time Lambda 3718500 74370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08458e+03 1.23199e+04 2.63784e+01 7.53396e+01 -9.09639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45249e+04 -1.51030e+04 -1.25086e+05 3.15150e+04 -9.35706e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 5.57059e+01 2.08099e-04 DD step 3718999 load imb.: force 19.8% Step Time Lambda 3719000 74380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00141e+03 1.23796e+04 3.27762e+01 7.34519e+01 -9.09087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53595e+04 -1.53626e+04 -1.26144e+05 3.12614e+04 -9.48821e+04 Temperature Pressure (bar) Constr. rmsd 2.99031e+02 -7.25842e+00 1.90345e-04 DD step 3719499 load imb.: force 19.7% Step Time Lambda 3719500 74390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21111e+03 1.19371e+04 4.51100e+01 6.23751e+01 -9.17925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39335e+04 -1.51448e+04 -1.25615e+05 3.12893e+04 -9.43258e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 1.88801e+01 1.99669e-04 DD step 3719999 load imb.: force 18.5% Step Time Lambda 3720000 74400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16268e+03 1.21899e+04 4.14584e+01 5.43487e+01 -9.08240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43525e+04 -1.52674e+04 -1.24995e+05 3.15328e+04 -9.34626e+04 Temperature Pressure (bar) Constr. rmsd 3.01627e+02 4.84590e+00 1.93669e-04 DD step 3720499 load imb.: force 18.4% Step Time Lambda 3720500 74410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06682e+03 1.22364e+04 2.10021e+01 7.69539e+01 -9.06454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48236e+04 -1.52556e+04 -1.25323e+05 3.16897e+04 -9.36336e+04 Temperature Pressure (bar) Constr. rmsd 3.03128e+02 -2.32847e+01 1.94162e-04 DD step 3720999 load imb.: force 20.2% Step Time Lambda 3721000 74420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97748e+03 1.25392e+04 3.07610e+01 6.40048e+01 -9.08305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51986e+04 -1.53497e+04 -1.25767e+05 3.17404e+04 -9.40269e+04 Temperature Pressure (bar) Constr. rmsd 3.03612e+02 1.35739e+01 2.12248e-04 DD step 3721499 load imb.: force 21.5% Step Time Lambda 3721500 74430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99054e+03 1.20249e+04 2.69739e+01 5.80687e+01 -9.12224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39412e+04 -1.51834e+04 -1.25247e+05 3.08291e+04 -9.44175e+04 Temperature Pressure (bar) Constr. rmsd 2.94895e+02 4.36909e+01 1.86960e-04 DD step 3721999 load imb.: force 16.5% Step Time Lambda 3722000 74440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17604e+03 1.23284e+04 2.85283e+01 9.15638e+01 -9.04367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49085e+04 -1.53258e+04 -1.25046e+05 3.11593e+04 -9.38871e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 9.42888e+00 1.96286e-04 DD step 3722499 load imb.: force 22.7% Step Time Lambda 3722500 74450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15312e+03 1.23810e+04 4.23088e+01 6.36483e+01 -9.12497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49324e+04 -1.53424e+04 -1.25884e+05 3.12617e+04 -9.46227e+04 Temperature Pressure (bar) Constr. rmsd 2.99033e+02 -7.23069e+01 1.96261e-04 DD step 3722999 load imb.: force 18.7% Step Time Lambda 3723000 74460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13149e+03 1.23401e+04 2.98008e+01 7.85856e+01 -9.08434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48933e+04 -1.52956e+04 -1.25452e+05 3.16800e+04 -9.37723e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 -6.93135e+01 2.03719e-04 DD step 3723499 load imb.: force 15.2% Step Time Lambda 3723500 74470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97446e+03 1.21220e+04 4.23904e+01 6.79115e+01 -9.09100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46584e+04 -1.53448e+04 -1.25707e+05 3.12821e+04 -9.44244e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 6.46034e+01 1.97473e-04 DD step 3723999 load imb.: force 20.6% Step Time Lambda 3724000 74480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09179e+03 1.20536e+04 3.35471e+01 5.56641e+01 -9.09630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45914e+04 -1.50823e+04 -1.25402e+05 3.12222e+04 -9.41800e+04 Temperature Pressure (bar) Constr. rmsd 2.98655e+02 3.08997e+01 1.87526e-04 DD step 3724499 load imb.: force 19.3% Step Time Lambda 3724500 74490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05466e+03 1.21920e+04 4.38611e+01 5.32387e+01 -9.05691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42639e+04 -1.50867e+04 -1.24576e+05 3.13434e+04 -9.32326e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 7.62710e+01 1.97688e-04 DD step 3724999 load imb.: force 21.5% Step Time Lambda 3725000 74500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12392e+03 1.23642e+04 3.80791e+01 4.31147e+01 -9.09003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49094e+04 -1.52214e+04 -1.25462e+05 3.14968e+04 -9.39650e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 2.10340e+01 2.02410e-04 DD step 3725499 load imb.: force 17.6% Step Time Lambda 3725500 74510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15083e+03 1.21602e+04 3.26084e+01 5.78463e+01 -9.12489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43696e+04 -1.52860e+04 -1.25503e+05 3.17084e+04 -9.37947e+04 Temperature Pressure (bar) Constr. rmsd 3.03306e+02 3.40879e+01 2.06169e-04 DD step 3725999 load imb.: force 17.4% Step Time Lambda 3726000 74520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97602e+03 1.25408e+04 3.76211e+01 7.25056e+01 -9.11087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51284e+04 -1.53683e+04 -1.25978e+05 3.14255e+04 -9.45530e+04 Temperature Pressure (bar) Constr. rmsd 3.00600e+02 -4.29536e+01 1.99760e-04 DD step 3726499 load imb.: force 19.6% Step Time Lambda 3726500 74530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03018e+03 1.24169e+04 3.52186e+01 6.44857e+01 -9.11560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50447e+04 -1.52764e+04 -1.25930e+05 3.14973e+04 -9.44330e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 -4.63923e+01 1.95847e-04 DD step 3726999 load imb.: force 19.0% Step Time Lambda 3727000 74540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31681e+03 1.21871e+04 4.33103e+01 6.80063e+01 -9.12349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44548e+04 -1.52528e+04 -1.25327e+05 3.12106e+04 -9.41167e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 -6.17540e+01 1.97954e-04 DD step 3727499 load imb.: force 20.3% Step Time Lambda 3727500 74550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05616e+03 1.21874e+04 3.04920e+01 6.04085e+01 -9.07821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50956e+04 -1.50961e+04 -1.25639e+05 3.14745e+04 -9.41649e+04 Temperature Pressure (bar) Constr. rmsd 3.01068e+02 -1.27725e+01 1.91542e-04 DD step 3727999 load imb.: force 20.2% Step Time Lambda 3728000 74560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15912e+03 1.21943e+04 5.00851e+01 6.60788e+01 -9.09812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46002e+04 -1.51792e+04 -1.25291e+05 3.16707e+04 -9.36203e+04 Temperature Pressure (bar) Constr. rmsd 3.02945e+02 1.62986e+01 1.99443e-04 DD step 3728499 load imb.: force 20.1% Step Time Lambda 3728500 74570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19200e+03 1.22150e+04 4.60921e+01 8.55044e+01 -9.16229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42394e+04 -1.51103e+04 -1.25434e+05 3.16531e+04 -9.37810e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 1.10887e+01 1.84925e-04 DD step 3728999 load imb.: force 19.3% Step Time Lambda 3729000 74580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99198e+03 1.23376e+04 3.69506e+01 7.81183e+01 -9.10031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47859e+04 -1.51225e+04 -1.25467e+05 3.14879e+04 -9.39790e+04 Temperature Pressure (bar) Constr. rmsd 3.01197e+02 -7.42932e+01 2.04571e-04 DD step 3729499 load imb.: force 20.1% Step Time Lambda 3729500 74590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95754e+03 1.21264e+04 2.29530e+01 8.89851e+01 -9.02967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44335e+04 -1.51391e+04 -1.24673e+05 3.09822e+04 -9.36911e+04 Temperature Pressure (bar) Constr. rmsd 2.96360e+02 1.00124e+01 1.88005e-04 DD step 3729999 load imb.: force 19.4% Step Time Lambda 3730000 74600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14328e+03 1.21228e+04 3.55986e+01 5.25949e+01 -9.10406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47395e+04 -1.50882e+04 -1.25514e+05 3.11314e+04 -9.43827e+04 Temperature Pressure (bar) Constr. rmsd 2.97787e+02 7.88301e+00 1.88565e-04 DD step 3730499 load imb.: force 20.1% Step Time Lambda 3730500 74610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04545e+03 1.23431e+04 2.85149e+01 6.25895e+01 -9.10236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45072e+04 -1.52948e+04 -1.25346e+05 3.09219e+04 -9.44240e+04 Temperature Pressure (bar) Constr. rmsd 2.95783e+02 4.65187e+01 2.03124e-04 DD step 3730999 load imb.: force 20.1% Step Time Lambda 3731000 74620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07202e+03 1.21009e+04 3.64675e+01 5.05699e+01 -9.04166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50309e+04 -1.51107e+04 -1.25298e+05 3.11338e+04 -9.41644e+04 Temperature Pressure (bar) Constr. rmsd 2.97810e+02 5.16873e+01 1.97490e-04 DD step 3731499 load imb.: force 22.7% Step Time Lambda 3731500 74630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26660e+03 1.23148e+04 2.25784e+01 5.94858e+01 -9.13687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50647e+04 -1.53220e+04 -1.26092e+05 3.11795e+04 -9.49124e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 -4.09216e+01 1.95403e-04 DD step 3731999 load imb.: force 19.3% Step Time Lambda 3732000 74640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11460e+03 1.22721e+04 5.23643e+01 7.06142e+01 -9.12079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50460e+04 -1.52056e+04 -1.25950e+05 3.14809e+04 -9.44689e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 2.99802e+01 1.93728e-04 DD step 3732499 load imb.: force 20.5% Step Time Lambda 3732500 74650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01635e+03 1.18638e+04 2.84692e+01 6.49074e+01 -9.11882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48417e+04 -1.51734e+04 -1.26230e+05 3.17441e+04 -9.44857e+04 Temperature Pressure (bar) Constr. rmsd 3.03648e+02 -2.21397e+01 1.98228e-04 DD step 3732999 load imb.: force 22.4% Step Time Lambda 3733000 74660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91424e+03 1.23172e+04 2.45933e+01 6.95054e+01 -9.11083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52976e+04 -1.51617e+04 -1.26242e+05 3.15295e+04 -9.47126e+04 Temperature Pressure (bar) Constr. rmsd 3.01595e+02 8.21066e+01 2.01919e-04 DD step 3733499 load imb.: force 20.2% Step Time Lambda 3733500 74670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11939e+03 1.21615e+04 2.41110e+01 6.08937e+01 -9.09311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50949e+04 -1.52202e+04 -1.25880e+05 3.09966e+04 -9.48837e+04 Temperature Pressure (bar) Constr. rmsd 2.96497e+02 4.99499e+01 1.88103e-04 DD step 3733999 load imb.: force 22.6% Step Time Lambda 3734000 74680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95045e+03 1.20203e+04 5.08876e+01 6.91773e+01 -9.13810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41411e+04 -1.50883e+04 -1.25520e+05 3.17104e+04 -9.38092e+04 Temperature Pressure (bar) Constr. rmsd 3.03325e+02 8.38585e+01 1.94958e-04 DD step 3734499 load imb.: force 19.1% Step Time Lambda 3734500 74690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04263e+03 1.22650e+04 3.18428e+01 7.04112e+01 -9.11029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47948e+04 -1.52541e+04 -1.25742e+05 3.11893e+04 -9.45526e+04 Temperature Pressure (bar) Constr. rmsd 2.98341e+02 -1.09386e+02 1.88322e-04 DD step 3734999 load imb.: force 21.0% Step Time Lambda 3735000 74700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09820e+03 1.22150e+04 3.15866e+01 7.35872e+01 -9.11958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45809e+04 -1.52601e+04 -1.25618e+05 3.14689e+04 -9.41495e+04 Temperature Pressure (bar) Constr. rmsd 3.01015e+02 3.83100e+01 1.95200e-04 DD step 3735499 load imb.: force 21.9% Step Time Lambda 3735500 74710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12431e+03 1.21374e+04 2.62652e+01 6.22827e+01 -9.08734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46583e+04 -1.53167e+04 -1.25498e+05 3.13679e+04 -9.41304e+04 Temperature Pressure (bar) Constr. rmsd 3.00049e+02 -3.50176e+01 1.84197e-04 DD step 3735999 load imb.: force 20.3% Step Time Lambda 3736000 74720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03886e+03 1.22448e+04 2.65147e+01 6.13707e+01 -9.09232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51836e+04 -1.53993e+04 -1.26135e+05 3.08764e+04 -9.52583e+04 Temperature Pressure (bar) Constr. rmsd 2.95347e+02 5.13563e+01 1.94379e-04 DD step 3736499 load imb.: force 20.6% Step Time Lambda 3736500 74730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98926e+03 1.21690e+04 2.51774e+01 6.59317e+01 -9.12498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41002e+04 -1.51395e+04 -1.25240e+05 3.17664e+04 -9.34737e+04 Temperature Pressure (bar) Constr. rmsd 3.03861e+02 2.53099e+01 1.96174e-04 DD step 3736999 load imb.: force 17.6% Step Time Lambda 3737000 74740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06833e+03 1.21366e+04 3.60107e+01 6.52606e+01 -9.07819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49911e+04 -1.52626e+04 -1.25730e+05 3.14885e+04 -9.42410e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 -1.05841e+01 1.98602e-04 DD step 3737499 load imb.: force 21.1% Step Time Lambda 3737500 74750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06003e+03 1.21444e+04 6.85801e+01 6.74560e+01 -9.10695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42268e+04 -1.51119e+04 -1.25068e+05 3.16161e+04 -9.34517e+04 Temperature Pressure (bar) Constr. rmsd 3.02423e+02 -6.53070e+01 2.06303e-04 DD step 3737999 load imb.: force 21.3% Step Time Lambda 3738000 74760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14313e+03 1.24224e+04 2.53914e+01 4.17633e+01 -9.11068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51613e+04 -1.54218e+04 -1.26057e+05 3.10453e+04 -9.50120e+04 Temperature Pressure (bar) Constr. rmsd 2.96963e+02 3.81557e+01 1.98617e-04 DD step 3738499 load imb.: force 17.9% Step Time Lambda 3738500 74770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11233e+03 1.24414e+04 6.06034e+01 5.67867e+01 -9.17819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46496e+04 -1.52555e+04 -1.26016e+05 3.18197e+04 -9.41961e+04 Temperature Pressure (bar) Constr. rmsd 3.04371e+02 -1.10523e+02 1.98549e-04 DD step 3738999 load imb.: force 20.7% Step Time Lambda 3739000 74780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00089e+03 1.21507e+04 4.16089e+01 4.47580e+01 -9.15570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41026e+04 -1.52199e+04 -1.25642e+05 3.17011e+04 -9.39404e+04 Temperature Pressure (bar) Constr. rmsd 3.03236e+02 -4.03661e+01 1.90119e-04 DD step 3739499 load imb.: force 23.5% Step Time Lambda 3739500 74790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07378e+03 1.21856e+04 3.29962e+01 6.04618e+01 -9.09312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40674e+04 -1.52498e+04 -1.24896e+05 3.15015e+04 -9.33941e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 -4.61045e+01 2.07842e-04 DD step 3739999 load imb.: force 17.8% Step Time Lambda 3740000 74800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07914e+03 1.22984e+04 3.27772e+01 5.88740e+01 -9.08472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49013e+04 -1.53025e+04 -1.25582e+05 3.15533e+04 -9.40284e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 8.49719e+01 2.04695e-04 DD step 3740499 load imb.: force 20.3% Step Time Lambda 3740500 74810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07533e+03 1.22890e+04 4.53624e+01 7.48726e+01 -9.04515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49582e+04 -1.53789e+04 -1.25304e+05 3.08758e+04 -9.44280e+04 Temperature Pressure (bar) Constr. rmsd 2.95342e+02 9.17121e+01 1.81707e-04 DD step 3740999 load imb.: force 19.3% Step Time Lambda 3741000 74820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99433e+03 1.22309e+04 4.43135e+01 5.37692e+01 -9.13167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46831e+04 -1.53254e+04 -1.26002e+05 3.14632e+04 -9.45386e+04 Temperature Pressure (bar) Constr. rmsd 3.00961e+02 4.31439e+01 1.96659e-04 DD step 3741499 load imb.: force 24.2% Step Time Lambda 3741500 74830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22425e+03 1.22390e+04 4.26485e+01 5.82924e+01 -9.13847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45193e+04 -1.52273e+04 -1.25567e+05 3.12945e+04 -9.42726e+04 Temperature Pressure (bar) Constr. rmsd 2.99348e+02 -3.43961e+01 1.94927e-04 DD step 3741999 load imb.: force 21.9% Step Time Lambda 3742000 74840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13240e+03 1.20160e+04 2.81496e+01 4.77922e+01 -9.02631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48912e+04 -1.53032e+04 -1.25233e+05 3.11336e+04 -9.40997e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 6.46350e+01 1.92001e-04 DD step 3742499 load imb.: force 19.5% Step Time Lambda 3742500 74850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85653e+03 1.23655e+04 1.55995e+01 6.66528e+01 -9.05288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52314e+04 -1.53330e+04 -1.25789e+05 3.12944e+04 -9.44945e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 2.34881e+01 1.92448e-04 DD step 3742999 load imb.: force 22.1% Step Time Lambda 3743000 74860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11511e+03 1.22163e+04 1.81692e+01 4.44515e+01 -9.12738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44691e+04 -1.53032e+04 -1.25652e+05 3.10471e+04 -9.46050e+04 Temperature Pressure (bar) Constr. rmsd 2.96981e+02 -7.89024e+01 1.83933e-04 DD step 3743499 load imb.: force 20.3% Step Time Lambda 3743500 74870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19419e+03 1.20677e+04 1.76063e+01 4.30105e+01 -9.07338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43050e+04 -1.52898e+04 -1.25006e+05 3.14659e+04 -9.35402e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 -5.56779e+01 1.91678e-04 DD step 3743999 load imb.: force 19.3% Step Time Lambda 3744000 74880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16782e+03 1.23508e+04 3.80468e+01 8.36994e+01 -9.11731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55148e+04 -1.53413e+04 -1.26389e+05 3.14017e+04 -9.49871e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 -2.36727e+01 1.84209e-04 DD step 3744499 load imb.: force 22.5% Step Time Lambda 3744500 74890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12806e+03 1.20719e+04 4.12599e+01 6.33929e+01 -9.14149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42816e+04 -1.51260e+04 -1.25518e+05 3.16349e+04 -9.38831e+04 Temperature Pressure (bar) Constr. rmsd 3.02603e+02 -1.99316e+01 2.02509e-04 DD step 3744999 load imb.: force 17.8% Step Time Lambda 3745000 74900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98237e+03 1.24829e+04 1.56220e+01 7.41533e+01 -9.10325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53527e+04 -1.53087e+04 -1.26139e+05 3.15850e+04 -9.45538e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 3.95300e+01 1.92642e-04 DD step 3745499 load imb.: force 17.6% Step Time Lambda 3745500 74910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13981e+03 1.24621e+04 3.99466e+01 6.15709e+01 -9.08583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.53232e+04 -1.25313e+05 3.12435e+04 -9.40694e+04 Temperature Pressure (bar) Constr. rmsd 2.98859e+02 7.17585e+00 1.94964e-04 DD step 3745999 load imb.: force 19.8% Step Time Lambda 3746000 74920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04675e+03 1.22503e+04 4.85761e+01 6.27293e+01 -9.10493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48016e+04 -1.52582e+04 -1.25701e+05 3.12495e+04 -9.44512e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 -3.40249e+01 2.06247e-04 DD step 3746499 load imb.: force 20.6% Step Time Lambda 3746500 74930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99399e+03 1.22735e+04 2.89664e+01 5.57711e+01 -9.08122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50538e+04 -1.52103e+04 -1.25724e+05 3.12286e+04 -9.44954e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 -2.57926e+01 1.99130e-04 DD step 3746999 load imb.: force 20.8% Step Time Lambda 3747000 74940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07885e+03 1.22067e+04 2.46006e+01 6.65226e+01 -9.08438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47717e+04 -1.51895e+04 -1.25428e+05 3.11882e+04 -9.42402e+04 Temperature Pressure (bar) Constr. rmsd 2.98330e+02 4.57475e+00 1.94139e-04 DD step 3747499 load imb.: force 18.7% Step Time Lambda 3747500 74950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88956e+03 1.22485e+04 3.89662e+01 5.65619e+01 -9.02802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53513e+04 -1.51896e+04 -1.25588e+05 3.09449e+04 -9.46426e+04 Temperature Pressure (bar) Constr. rmsd 2.96003e+02 -4.76470e+01 1.83808e-04 DD step 3747999 load imb.: force 21.3% Step Time Lambda 3748000 74960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07712e+03 1.21202e+04 3.12130e+01 6.09646e+01 -9.13465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48230e+04 -1.53252e+04 -1.26205e+05 3.09008e+04 -9.53044e+04 Temperature Pressure (bar) Constr. rmsd 2.95581e+02 7.95082e+01 1.74474e-04 DD step 3748499 load imb.: force 20.3% Step Time Lambda 3748500 74970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02933e+03 1.24914e+04 2.64974e+01 5.28359e+01 -9.10355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49629e+04 -1.51292e+04 -1.25528e+05 3.09713e+04 -9.45562e+04 Temperature Pressure (bar) Constr. rmsd 2.96256e+02 1.28280e+01 1.91832e-04 DD step 3748999 load imb.: force 20.5% Step Time Lambda 3749000 74980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08412e+03 1.25030e+04 4.09987e+01 5.71135e+01 -9.15407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54574e+04 -1.54229e+04 -1.26736e+05 3.11461e+04 -9.55896e+04 Temperature Pressure (bar) Constr. rmsd 2.97928e+02 2.99619e+01 1.82293e-04 DD step 3749499 load imb.: force 22.3% Step Time Lambda 3749500 74990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03879e+03 1.22257e+04 2.78139e+01 6.72818e+01 -9.10527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48143e+04 -1.52902e+04 -1.25798e+05 3.15020e+04 -9.42956e+04 Temperature Pressure (bar) Constr. rmsd 3.01332e+02 5.05685e+01 1.88159e-04 DD step 3749999 load imb.: force 20.0% Step Time Lambda 3750000 75000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04819e+03 1.22583e+04 2.95716e+01 5.75968e+01 -9.10589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44276e+04 -1.52688e+04 -1.25362e+05 3.12400e+04 -9.41216e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 1.17888e+02 2.05990e-04 DD step 3750499 load imb.: force 19.3% Step Time Lambda 3750500 75010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15907e+03 1.22146e+04 4.17207e+01 4.81204e+01 -9.13418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44727e+04 -1.51732e+04 -1.25524e+05 3.12513e+04 -9.42730e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 1.68420e+01 1.91133e-04 DD step 3750999 load imb.: force 19.5% Step Time Lambda 3751000 75020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08394e+03 1.22070e+04 2.99427e+01 7.43712e+01 -9.14043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38828e+04 -1.51318e+04 -1.25024e+05 3.15904e+04 -9.34332e+04 Temperature Pressure (bar) Constr. rmsd 3.02178e+02 -7.89632e+01 1.94638e-04 DD step 3751499 load imb.: force 18.5% Step Time Lambda 3751500 75030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29372e+03 1.22031e+04 2.77727e+01 4.33793e+01 -9.17349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43188e+04 -1.52935e+04 -1.25779e+05 3.16272e+04 -9.41521e+04 Temperature Pressure (bar) Constr. rmsd 3.02529e+02 -1.26181e+00 1.93379e-04 DD step 3751999 load imb.: force 19.2% Step Time Lambda 3752000 75040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99516e+03 1.21554e+04 2.67858e+01 5.09403e+01 -9.13494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37940e+04 -1.51412e+04 -1.25056e+05 3.07776e+04 -9.42788e+04 Temperature Pressure (bar) Constr. rmsd 2.94403e+02 -1.75468e+01 2.01971e-04 DD step 3752499 load imb.: force 20.4% Step Time Lambda 3752500 75050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07985e+03 1.22309e+04 3.32546e+01 7.61164e+01 -9.06863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47064e+04 -1.53114e+04 -1.25284e+05 3.18043e+04 -9.34797e+04 Temperature Pressure (bar) Constr. rmsd 3.04224e+02 -1.66867e+01 1.83208e-04 DD step 3752999 load imb.: force 18.0% Step Time Lambda 3753000 75060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13088e+03 1.20540e+04 2.02872e+01 4.46665e+01 -9.06690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41814e+04 -1.50545e+04 -1.24655e+05 3.14337e+04 -9.32214e+04 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 -3.62683e+01 2.11915e-04 DD step 3753499 load imb.: force 22.1% Step Time Lambda 3753500 75070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13839e+03 1.21671e+04 3.11812e+01 6.92576e+01 -9.11156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42982e+04 -1.50425e+04 -1.25050e+05 3.13122e+04 -9.37381e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 7.82346e+00 1.88301e-04 DD step 3753999 load imb.: force 22.9% Step Time Lambda 3754000 75080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97663e+03 1.22877e+04 5.27329e+01 6.67150e+01 -9.16359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53066e+04 -1.53284e+04 -1.26887e+05 3.16894e+04 -9.51977e+04 Temperature Pressure (bar) Constr. rmsd 3.03125e+02 5.87475e+01 1.97541e-04 DD step 3754499 load imb.: force 22.6% Step Time Lambda 3754500 75090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02495e+03 1.22777e+04 3.82086e+01 4.94816e+01 -9.07754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56932e+04 -1.52623e+04 -1.26341e+05 3.11098e+04 -9.52308e+04 Temperature Pressure (bar) Constr. rmsd 2.97581e+02 1.65016e+02 1.91646e-04 DD step 3754999 load imb.: force 19.9% Step Time Lambda 3755000 75100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94072e+03 1.22219e+04 3.53258e+01 8.81651e+01 -9.14114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38244e+04 -1.50445e+04 -1.24994e+05 3.06664e+04 -9.43278e+04 Temperature Pressure (bar) Constr. rmsd 2.93339e+02 2.69225e+01 1.81171e-04 DD step 3755499 load imb.: force 18.7% Step Time Lambda 3755500 75110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90595e+03 1.22464e+04 3.86407e+01 5.41500e+01 -9.11018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48393e+04 -1.52468e+04 -1.25943e+05 3.11748e+04 -9.47680e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 -5.24861e+00 1.95568e-04 DD step 3755999 load imb.: force 19.9% Step Time Lambda 3756000 75120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06259e+03 1.23063e+04 3.38576e+01 3.89319e+01 -9.10688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48683e+04 -1.51748e+04 -1.25670e+05 3.14637e+04 -9.42064e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 1.60435e+00 2.08580e-04 DD step 3756499 load imb.: force 21.9% Step Time Lambda 3756500 75130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03849e+03 1.23143e+04 4.19472e+01 7.61317e+01 -9.09537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50175e+04 -1.53213e+04 -1.25822e+05 3.17271e+04 -9.40945e+04 Temperature Pressure (bar) Constr. rmsd 3.03485e+02 5.21564e+01 2.06863e-04 DD step 3756999 load imb.: force 18.8% Step Time Lambda 3757000 75140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03978e+03 1.22924e+04 4.21610e+01 6.69853e+01 -9.10348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45405e+04 -1.51563e+04 -1.25290e+05 3.15088e+04 -9.37816e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 -1.61828e+01 1.95819e-04 DD step 3757499 load imb.: force 21.2% Step Time Lambda 3757500 75150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99240e+03 1.22643e+04 3.68551e+01 7.34133e+01 -9.06906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53925e+04 -1.51095e+04 -1.25826e+05 3.13770e+04 -9.44487e+04 Temperature Pressure (bar) Constr. rmsd 3.00136e+02 5.51796e+01 2.04103e-04 DD step 3757999 load imb.: force 19.2% Step Time Lambda 3758000 75160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06743e+03 1.23143e+04 1.93926e+01 5.34564e+01 -9.13549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48135e+04 -1.52145e+04 -1.25928e+05 3.15092e+04 -9.44191e+04 Temperature Pressure (bar) Constr. rmsd 3.01401e+02 -9.57613e+01 1.85196e-04 DD step 3758499 load imb.: force 21.6% Step Time Lambda 3758500 75170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05395e+03 1.20994e+04 3.65574e+01 5.28044e+01 -9.12255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44831e+04 -1.53320e+04 -1.25798e+05 3.13852e+04 -9.44127e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 -1.58035e+01 1.91408e-04 DD step 3758999 load imb.: force 20.8% Step Time Lambda 3759000 75180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16968e+03 1.24249e+04 2.61583e+01 4.94942e+01 -9.06625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55029e+04 -1.54241e+04 -1.25919e+05 3.16083e+04 -9.43109e+04 Temperature Pressure (bar) Constr. rmsd 3.02349e+02 2.30274e+01 1.95819e-04 DD step 3759499 load imb.: force 19.6% Step Time Lambda 3759500 75190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87894e+03 1.22107e+04 3.30555e+01 5.59642e+01 -9.07835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49354e+04 -1.53388e+04 -1.25879e+05 3.10150e+04 -9.48639e+04 Temperature Pressure (bar) Constr. rmsd 2.96674e+02 1.67153e+01 1.88675e-04 DD step 3759999 load imb.: force 23.0% Step Time Lambda 3760000 75200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26064e+03 1.21542e+04 2.64043e+01 6.33393e+01 -9.12137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49909e+04 -1.52919e+04 -1.25992e+05 3.15896e+04 -9.44023e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 -3.77769e+01 1.93986e-04 DD step 3760499 load imb.: force 18.8% Step Time Lambda 3760500 75210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24954e+03 1.21988e+04 3.04932e+01 5.34714e+01 -9.12911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48344e+04 -1.51688e+04 -1.25762e+05 3.13198e+04 -9.44422e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 -1.29111e+01 1.96486e-04 DD step 3760999 load imb.: force 17.6% Step Time Lambda 3761000 75220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92926e+03 1.22302e+04 4.18964e+01 5.78754e+01 -9.11402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47616e+04 -1.52432e+04 -1.25886e+05 3.16374e+04 -9.42485e+04 Temperature Pressure (bar) Constr. rmsd 3.02627e+02 -4.80591e+01 1.93693e-04 DD step 3761499 load imb.: force 20.7% Step Time Lambda 3761500 75230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93872e+03 1.23192e+04 3.26289e+01 5.42430e+01 -9.07717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52152e+04 -1.51950e+04 -1.25837e+05 3.10278e+04 -9.48094e+04 Temperature Pressure (bar) Constr. rmsd 2.96796e+02 -8.04964e+01 2.07171e-04 DD step 3761999 load imb.: force 18.6% Step Time Lambda 3762000 75240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11953e+03 1.20713e+04 3.55220e+01 5.07619e+01 -9.10739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46806e+04 -1.51373e+04 -1.25615e+05 3.13022e+04 -9.43125e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 7.13345e+01 2.00761e-04 DD step 3762499 load imb.: force 18.9% Step Time Lambda 3762500 75250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95458e+03 1.20803e+04 5.74789e+01 4.97028e+01 -9.11471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45856e+04 -1.51874e+04 -1.25778e+05 3.20300e+04 -9.37480e+04 Temperature Pressure (bar) Constr. rmsd 3.06383e+02 7.54763e+01 1.94640e-04 DD step 3762999 load imb.: force 19.2% Step Time Lambda 3763000 75260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08851e+03 1.20548e+04 4.61989e+01 6.27332e+01 -9.12627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42784e+04 -1.52637e+04 -1.25553e+05 3.20401e+04 -9.35125e+04 Temperature Pressure (bar) Constr. rmsd 3.06479e+02 -1.23162e+01 1.95492e-04 DD step 3763499 load imb.: force 22.3% Step Time Lambda 3763500 75270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09145e+03 1.20658e+04 3.61803e+01 5.31973e+01 -9.10482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49516e+04 -1.51712e+04 -1.25924e+05 3.21099e+04 -9.38145e+04 Temperature Pressure (bar) Constr. rmsd 3.07146e+02 6.17758e+01 1.99641e-04 DD step 3763999 load imb.: force 19.2% Step Time Lambda 3764000 75280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18799e+03 1.21565e+04 4.20906e+01 4.77509e+01 -9.09089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48051e+04 -1.52365e+04 -1.25516e+05 3.13677e+04 -9.41485e+04 Temperature Pressure (bar) Constr. rmsd 3.00047e+02 -4.92729e+01 2.06207e-04 DD step 3764499 load imb.: force 19.2% Step Time Lambda 3764500 75290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18682e+03 1.21615e+04 3.45082e+01 5.78206e+01 -9.12568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47500e+04 -1.51922e+04 -1.25758e+05 3.16684e+04 -9.40900e+04 Temperature Pressure (bar) Constr. rmsd 3.02924e+02 -8.87189e+01 2.00567e-04 DD step 3764999 load imb.: force 20.9% Step Time Lambda 3765000 75300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06744e+03 1.20239e+04 4.88641e+01 6.00949e+01 -9.12958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40377e+04 -1.51561e+04 -1.25289e+05 3.11631e+04 -9.41261e+04 Temperature Pressure (bar) Constr. rmsd 2.98091e+02 -7.76160e+01 1.96483e-04 DD step 3765499 load imb.: force 18.3% Step Time Lambda 3765500 75310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00753e+03 1.21975e+04 3.27703e+01 7.84572e+01 -9.07626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46807e+04 -1.52550e+04 -1.25382e+05 3.16660e+04 -9.37160e+04 Temperature Pressure (bar) Constr. rmsd 3.02901e+02 4.32109e+01 1.96757e-04 DD step 3765999 load imb.: force 20.6% Step Time Lambda 3766000 75320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07696e+03 1.24729e+04 3.27891e+01 6.09718e+01 -9.04167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55609e+04 -1.53822e+04 -1.25716e+05 3.16734e+04 -9.40428e+04 Temperature Pressure (bar) Constr. rmsd 3.02971e+02 6.35362e+01 1.91900e-04 DD step 3766499 load imb.: force 20.8% Step Time Lambda 3766500 75330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13607e+03 1.21468e+04 5.02036e+01 5.96081e+01 -9.10649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45318e+04 -1.53826e+04 -1.25587e+05 3.12103e+04 -9.43763e+04 Temperature Pressure (bar) Constr. rmsd 2.98542e+02 4.00304e+01 1.98269e-04 DD step 3766999 load imb.: force 23.2% Step Time Lambda 3767000 75340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22663e+03 1.22387e+04 2.74682e+01 8.28817e+01 -9.10101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53206e+04 -1.52331e+04 -1.25988e+05 3.17151e+04 -9.42730e+04 Temperature Pressure (bar) Constr. rmsd 3.03371e+02 3.82260e+01 2.01378e-04 DD step 3767499 load imb.: force 18.4% Step Time Lambda 3767500 75350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26348e+03 1.23784e+04 2.36737e+01 6.27003e+01 -9.06119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47281e+04 -1.53572e+04 -1.24969e+05 3.10291e+04 -9.39398e+04 Temperature Pressure (bar) Constr. rmsd 2.96809e+02 -3.66151e+01 2.02236e-04 DD step 3767999 load imb.: force 19.2% Step Time Lambda 3768000 75360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09428e+03 1.22051e+04 3.92959e+01 4.96758e+01 -9.04723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49264e+04 -1.52254e+04 -1.25236e+05 3.15302e+04 -9.37055e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 -7.35375e+01 1.93920e-04 DD step 3768499 load imb.: force 19.2% Step Time Lambda 3768500 75370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84399e+03 1.22238e+04 2.35927e+01 4.70179e+01 -9.09190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45206e+04 -1.51538e+04 -1.25455e+05 3.16317e+04 -9.38233e+04 Temperature Pressure (bar) Constr. rmsd 3.02572e+02 3.58891e+01 1.97824e-04 DD step 3768999 load imb.: force 21.0% Step Time Lambda 3769000 75380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95656e+03 1.25277e+04 3.62562e+01 6.95282e+01 -9.11548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56615e+04 -1.53969e+04 -1.26623e+05 3.10492e+04 -9.55739e+04 Temperature Pressure (bar) Constr. rmsd 2.97001e+02 6.61561e+01 1.91282e-04 DD step 3769499 load imb.: force 16.3% Step Time Lambda 3769500 75390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30058e+03 1.23143e+04 3.33012e+01 5.40558e+01 -9.06085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47831e+04 -1.53060e+04 -1.24995e+05 3.16152e+04 -9.33801e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 -2.49676e+01 1.98178e-04 DD step 3769999 load imb.: force 19.4% Step Time Lambda 3770000 75400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02735e+03 1.19656e+04 4.31240e+01 6.95029e+01 -9.09549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43613e+04 -1.50795e+04 -1.25290e+05 3.13092e+04 -9.39810e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 2.75079e+00 1.98685e-04 DD step 3770499 load imb.: force 23.7% Step Time Lambda 3770500 75410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93943e+03 1.25357e+04 3.46350e+01 6.82173e+01 -9.06288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52534e+04 -1.54070e+04 -1.25711e+05 3.11921e+04 -9.45191e+04 Temperature Pressure (bar) Constr. rmsd 2.98367e+02 3.53632e+01 1.96860e-04 DD step 3770999 load imb.: force 17.5% Step Time Lambda 3771000 75420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25447e+03 1.24849e+04 3.69559e+01 6.45164e+01 -9.10349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52969e+04 -1.53924e+04 -1.25883e+05 3.08764e+04 -9.50070e+04 Temperature Pressure (bar) Constr. rmsd 2.95348e+02 1.23467e+01 2.03135e-04 DD step 3771499 load imb.: force 21.7% Step Time Lambda 3771500 75430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17454e+03 1.22917e+04 3.68676e+01 5.57745e+01 -9.06892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54791e+04 -1.52797e+04 -1.25889e+05 3.14921e+04 -9.43971e+04 Temperature Pressure (bar) Constr. rmsd 3.01237e+02 3.36180e+01 1.97504e-04 DD step 3771999 load imb.: force 22.0% Step Time Lambda 3772000 75440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09383e+03 1.24608e+04 4.34626e+01 5.01516e+01 -9.15204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44581e+04 -1.54287e+04 -1.25759e+05 3.13949e+04 -9.43640e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 -3.67928e+01 2.00749e-04 DD step 3772499 load imb.: force 21.5% Step Time Lambda 3772500 75450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15716e+03 1.22173e+04 4.32488e+01 7.25156e+01 -9.10412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49517e+04 -1.51259e+04 -1.25629e+05 3.14135e+04 -9.42151e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 1.25853e+01 1.98763e-04 DD step 3772999 load imb.: force 19.8% Step Time Lambda 3773000 75460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01735e+03 1.21795e+04 3.97369e+01 8.25257e+01 -9.11030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44569e+04 -1.51932e+04 -1.25434e+05 3.15268e+04 -9.39071e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 4.71611e+01 1.95884e-04 DD step 3773499 load imb.: force 19.6% Step Time Lambda 3773500 75470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07769e+03 1.22433e+04 2.73952e+01 6.32879e+01 -9.06867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48073e+04 -1.51996e+04 -1.25282e+05 3.10470e+04 -9.42348e+04 Temperature Pressure (bar) Constr. rmsd 2.96980e+02 3.35640e+01 1.91970e-04 DD step 3773999 load imb.: force 20.7% Step Time Lambda 3774000 75480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99094e+03 1.22834e+04 4.32260e+01 5.66343e+01 -9.09856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45484e+04 -1.52845e+04 -1.25444e+05 3.16518e+04 -9.37925e+04 Temperature Pressure (bar) Constr. rmsd 3.02765e+02 2.61508e+01 1.99233e-04 DD step 3774499 load imb.: force 19.6% Step Time Lambda 3774500 75490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06823e+03 1.24170e+04 4.01347e+01 4.34037e+01 -9.08713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45989e+04 -1.52986e+04 -1.25200e+05 3.13690e+04 -9.38310e+04 Temperature Pressure (bar) Constr. rmsd 3.00060e+02 1.03278e+01 1.85700e-04 DD step 3774999 load imb.: force 24.3% Step Time Lambda 3775000 75500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01214e+03 1.22572e+04 5.23016e+01 9.68987e+01 -9.05219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45787e+04 -1.51237e+04 -1.24806e+05 3.14203e+04 -9.33855e+04 Temperature Pressure (bar) Constr. rmsd 3.00550e+02 5.44462e+01 1.92329e-04 DD step 3775499 load imb.: force 19.9% Step Time Lambda 3775500 75510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91037e+03 1.21280e+04 3.00697e+01 6.40219e+01 -9.03786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50011e+04 -1.51405e+04 -1.25388e+05 3.13700e+04 -9.40176e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 6.85075e+01 1.85983e-04 DD step 3775999 load imb.: force 19.9% Step Time Lambda 3776000 75520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97862e+03 1.24365e+04 2.46147e+01 7.37366e+01 -9.13972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54649e+04 -1.52391e+04 -1.26588e+05 3.14288e+04 -9.51590e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 1.90337e+01 2.04364e-04 DD step 3776499 load imb.: force 20.3% Step Time Lambda 3776500 75530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96423e+03 1.22212e+04 3.01111e+01 6.73290e+01 -9.11118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45622e+04 -1.52610e+04 -1.25652e+05 3.18210e+04 -9.38311e+04 Temperature Pressure (bar) Constr. rmsd 3.04384e+02 4.09911e+01 1.79853e-04 DD step 3776999 load imb.: force 19.2% Step Time Lambda 3777000 75540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88406e+03 1.22105e+04 5.03888e+01 5.04752e+01 -9.07801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48320e+04 -1.52677e+04 -1.25684e+05 3.11361e+04 -9.45483e+04 Temperature Pressure (bar) Constr. rmsd 2.97832e+02 -9.21349e-01 2.02361e-04 DD step 3777499 load imb.: force 22.0% Step Time Lambda 3777500 75550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04431e+03 1.24932e+04 4.30441e+01 5.55379e+01 -9.08442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47897e+04 -1.53632e+04 -1.25361e+05 3.17644e+04 -9.35966e+04 Temperature Pressure (bar) Constr. rmsd 3.03842e+02 5.68394e+01 1.97767e-04 DD step 3777999 load imb.: force 19.8% Step Time Lambda 3778000 75560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10636e+03 1.23187e+04 2.82720e+01 6.21094e+01 -9.06866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48468e+04 -1.52113e+04 -1.25229e+05 3.15206e+04 -9.37086e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 -4.16625e+01 2.10133e-04 DD step 3778499 load imb.: force 22.6% Step Time Lambda 3778500 75570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12049e+03 1.25280e+04 4.68731e+01 7.81818e+01 -9.12253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49581e+04 -1.54459e+04 -1.25856e+05 3.15164e+04 -9.43394e+04 Temperature Pressure (bar) Constr. rmsd 3.01470e+02 -6.44880e+01 1.89105e-04 DD step 3778999 load imb.: force 18.8% Step Time Lambda 3779000 75580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20282e+03 1.20649e+04 3.20348e+01 6.24709e+01 -9.16233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46212e+04 -1.51641e+04 -1.26046e+05 3.13232e+04 -9.47231e+04 Temperature Pressure (bar) Constr. rmsd 2.99622e+02 -4.89309e+01 1.95552e-04 DD step 3779499 load imb.: force 21.5% Step Time Lambda 3779500 75590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07097e+03 1.23171e+04 5.47192e+01 7.94777e+01 -9.09930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48224e+04 -1.52260e+04 -1.25519e+05 3.14926e+04 -9.40265e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 4.69235e+01 1.93511e-04 DD step 3779999 load imb.: force 21.3% Step Time Lambda 3780000 75600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85456e+03 1.23356e+04 6.16328e+01 5.44522e+01 -9.05494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48755e+04 -1.51761e+04 -1.25295e+05 3.13584e+04 -9.39365e+04 Temperature Pressure (bar) Constr. rmsd 2.99958e+02 4.39516e+01 1.96024e-04 DD step 3780499 load imb.: force 19.8% Step Time Lambda 3780500 75610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09179e+03 1.22640e+04 2.43888e+01 6.46145e+01 -9.13051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43739e+04 -1.53492e+04 -1.25583e+05 3.11398e+04 -9.44436e+04 Temperature Pressure (bar) Constr. rmsd 2.97867e+02 3.27878e+01 2.07542e-04 DD step 3780999 load imb.: force 18.5% Step Time Lambda 3781000 75620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93227e+03 1.23154e+04 2.18140e+01 6.55726e+01 -9.11227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50180e+04 -1.52944e+04 -1.26100e+05 3.14641e+04 -9.46359e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 -4.42630e+01 2.07284e-04 DD step 3781499 load imb.: force 19.1% Step Time Lambda 3781500 75630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93534e+03 1.23280e+04 3.42912e+01 4.70445e+01 -9.09416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47954e+04 -1.51693e+04 -1.25562e+05 3.13620e+04 -9.41996e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 5.30556e+01 2.02438e-04 DD step 3781999 load imb.: force 17.9% Step Time Lambda 3782000 75640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23120e+03 1.22239e+04 3.51353e+01 7.59985e+01 -9.07510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48933e+04 -1.53103e+04 -1.25388e+05 3.12423e+04 -9.41460e+04 Temperature Pressure (bar) Constr. rmsd 2.98848e+02 4.43330e+01 1.96761e-04 DD step 3782499 load imb.: force 19.3% Step Time Lambda 3782500 75650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09615e+03 1.19873e+04 4.29123e+01 9.47909e+01 -9.14888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44036e+04 -1.50651e+04 -1.25736e+05 3.18158e+04 -9.39205e+04 Temperature Pressure (bar) Constr. rmsd 3.04334e+02 -5.34838e+00 1.85482e-04 DD step 3782999 load imb.: force 19.3% Step Time Lambda 3783000 75660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11084e+03 1.21577e+04 3.82202e+01 4.94948e+01 -9.07095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40610e+04 -1.50698e+04 -1.24484e+05 3.14954e+04 -9.29886e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 -6.80455e+01 2.04474e-04 DD step 3783499 load imb.: force 18.5% Step Time Lambda 3783500 75670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95048e+03 1.25719e+04 3.48885e+01 6.53579e+01 -9.11192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48354e+04 -1.53342e+04 -1.25666e+05 3.16680e+04 -9.39982e+04 Temperature Pressure (bar) Constr. rmsd 3.02920e+02 -5.40249e+01 2.02481e-04 DD step 3783999 load imb.: force 18.9% Step Time Lambda 3784000 75680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13914e+03 1.24663e+04 4.38646e+01 5.64212e+01 -9.10397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53445e+04 -1.54059e+04 -1.26084e+05 3.13320e+04 -9.47524e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 -3.99307e+01 1.93037e-04 DD step 3784499 load imb.: force 20.5% Step Time Lambda 3784500 75690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06564e+03 1.21311e+04 3.71381e+01 5.23271e+01 -9.11223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48940e+04 -1.51960e+04 -1.25926e+05 3.12674e+04 -9.46586e+04 Temperature Pressure (bar) Constr. rmsd 2.99088e+02 4.10605e+01 2.04214e-04 DD step 3784999 load imb.: force 17.9% Step Time Lambda 3785000 75700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98300e+03 1.21062e+04 3.87796e+01 5.52725e+01 -9.16960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43868e+04 -1.51792e+04 -1.26079e+05 3.09674e+04 -9.51113e+04 Temperature Pressure (bar) Constr. rmsd 2.96218e+02 -8.24891e+01 1.96994e-04 DD step 3785499 load imb.: force 19.8% Step Time Lambda 3785500 75710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05803e+03 1.22045e+04 4.51364e+01 6.29186e+01 -9.09484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50286e+04 -1.52909e+04 -1.25897e+05 3.09741e+04 -9.49233e+04 Temperature Pressure (bar) Constr. rmsd 2.96283e+02 -1.58715e+00 2.04237e-04 DD step 3785999 load imb.: force 20.9% Step Time Lambda 3786000 75720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11591e+03 1.22050e+04 3.57804e+01 3.94296e+01 -9.10193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42321e+04 -1.51395e+04 -1.24995e+05 3.11945e+04 -9.38003e+04 Temperature Pressure (bar) Constr. rmsd 2.98391e+02 -8.62006e+01 1.99440e-04 DD step 3786499 load imb.: force 19.5% Step Time Lambda 3786500 75730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06598e+03 1.22656e+04 2.76165e+01 5.52164e+01 -9.16078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45771e+04 -1.54435e+04 -1.26214e+05 3.13964e+04 -9.48175e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 -6.62026e+01 1.95610e-04 DD step 3786999 load imb.: force 20.9% Step Time Lambda 3787000 75740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05536e+03 1.23629e+04 5.02682e+01 8.54125e+01 -9.12863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48171e+04 -1.53262e+04 -1.25876e+05 3.16820e+04 -9.41938e+04 Temperature Pressure (bar) Constr. rmsd 3.03054e+02 -7.16109e+01 2.08881e-04 DD step 3787499 load imb.: force 20.9% Step Time Lambda 3787500 75750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95715e+03 1.23545e+04 4.36944e+01 5.04185e+01 -9.16764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46685e+04 -1.51844e+04 -1.26123e+05 3.12623e+04 -9.48611e+04 Temperature Pressure (bar) Constr. rmsd 2.99039e+02 -7.04636e+01 1.86489e-04 DD step 3787999 load imb.: force 22.8% Step Time Lambda 3788000 75760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87527e+03 1.21766e+04 2.79794e+01 5.55973e+01 -9.06856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41168e+04 -1.51041e+04 -1.24771e+05 3.12506e+04 -9.35205e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 9.89666e+01 2.01460e-04 DD step 3788499 load imb.: force 22.6% Step Time Lambda 3788500 75770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95759e+03 1.21845e+04 3.42793e+01 5.27148e+01 -9.13176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47497e+04 -1.52550e+04 -1.26093e+05 3.12961e+04 -9.47971e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 -1.38609e+01 1.92170e-04 DD step 3788999 load imb.: force 19.0% Step Time Lambda 3789000 75780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10053e+03 1.24307e+04 4.14070e+01 7.32652e+01 -9.13171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49693e+04 -1.52457e+04 -1.25886e+05 3.08367e+04 -9.50494e+04 Temperature Pressure (bar) Constr. rmsd 2.94968e+02 -1.25309e+01 1.81809e-04 DD step 3789499 load imb.: force 21.1% Step Time Lambda 3789500 75790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06468e+03 1.22919e+04 3.36172e+01 5.03200e+01 -9.07749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49823e+04 -1.53730e+04 -1.25690e+05 3.17615e+04 -9.39282e+04 Temperature Pressure (bar) Constr. rmsd 3.03814e+02 4.22199e+01 2.02421e-04 DD step 3789999 load imb.: force 18.0% Step Time Lambda 3790000 75800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25964e+03 1.23340e+04 4.52205e+01 3.52627e+01 -9.12525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49605e+04 -1.51833e+04 -1.25722e+05 3.15260e+04 -9.41962e+04 Temperature Pressure (bar) Constr. rmsd 3.01562e+02 4.92457e+01 1.93443e-04 DD step 3790499 load imb.: force 20.1% Step Time Lambda 3790500 75810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01362e+03 1.22995e+04 4.60259e+01 4.87340e+01 -9.14224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48955e+04 -1.52772e+04 -1.26187e+05 3.16777e+04 -9.45096e+04 Temperature Pressure (bar) Constr. rmsd 3.03012e+02 -2.57519e+00 1.88970e-04 DD step 3790999 load imb.: force 23.2% Step Time Lambda 3791000 75820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09079e+03 1.21784e+04 3.59743e+01 6.14838e+01 -9.10396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46114e+04 -1.53722e+04 -1.25656e+05 3.12965e+04 -9.43600e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 -9.38352e+01 1.96605e-04 DD step 3791499 load imb.: force 21.9% Step Time Lambda 3791500 75830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07880e+03 1.20400e+04 3.14167e+01 5.27627e+01 -9.13913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46025e+04 -1.51849e+04 -1.25976e+05 3.14857e+04 -9.44900e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 4.85233e+01 1.97629e-04 DD step 3791999 load imb.: force 21.3% Step Time Lambda 3792000 75840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25889e+03 1.23745e+04 2.95758e+01 6.05277e+01 -9.12492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45611e+04 -1.52177e+04 -1.25304e+05 3.15184e+04 -9.37861e+04 Temperature Pressure (bar) Constr. rmsd 3.01489e+02 -7.91525e+00 1.84321e-04 DD step 3792499 load imb.: force 19.7% Step Time Lambda 3792500 75850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05430e+03 1.22184e+04 2.87689e+01 5.47296e+01 -9.10865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40057e+04 -1.51629e+04 -1.24899e+05 3.10872e+04 -9.38118e+04 Temperature Pressure (bar) Constr. rmsd 2.97364e+02 -3.19894e+01 1.99131e-04 DD step 3792999 load imb.: force 18.5% Step Time Lambda 3793000 75860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11412e+03 1.23562e+04 3.54052e+01 5.32963e+01 -9.07600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51493e+04 -1.51690e+04 -1.25519e+05 3.17811e+04 -9.37381e+04 Temperature Pressure (bar) Constr. rmsd 3.04002e+02 -2.57302e+01 2.11962e-04 DD step 3793499 load imb.: force 21.4% Step Time Lambda 3793500 75870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84940e+03 1.23987e+04 2.85091e+01 7.51973e+01 -9.10788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48106e+04 -1.53002e+04 -1.25838e+05 3.19389e+04 -9.38989e+04 Temperature Pressure (bar) Constr. rmsd 3.05511e+02 6.54447e+01 1.93392e-04 DD step 3793999 load imb.: force 19.0% Step Time Lambda 3794000 75880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91716e+03 1.21714e+04 3.32517e+01 6.96925e+01 -9.14865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43839e+04 -1.51772e+04 -1.25856e+05 3.14236e+04 -9.44324e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 4.59792e+01 1.91591e-04 DD step 3794499 load imb.: force 19.6% Step Time Lambda 3794500 75890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01624e+03 1.23266e+04 3.02951e+01 5.09852e+01 -9.08965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45945e+04 -1.51811e+04 -1.25248e+05 3.11737e+04 -9.40742e+04 Temperature Pressure (bar) Constr. rmsd 2.98192e+02 3.82721e+01 1.96211e-04 DD step 3794999 load imb.: force 19.0% Step Time Lambda 3795000 75900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23617e+03 1.22815e+04 3.32033e+01 4.73676e+01 -9.13494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50453e+04 -1.54383e+04 -1.26235e+05 3.20736e+04 -9.41612e+04 Temperature Pressure (bar) Constr. rmsd 3.06800e+02 2.93896e+01 2.09106e-04 DD step 3795499 load imb.: force 20.9% Step Time Lambda 3795500 75910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78155e+03 1.24187e+04 2.14743e+01 6.93124e+01 -9.03140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51452e+04 -1.51606e+04 -1.25329e+05 3.12548e+04 -9.40739e+04 Temperature Pressure (bar) Constr. rmsd 2.98967e+02 -8.32374e+01 2.09918e-04 DD step 3795999 load imb.: force 20.1% Step Time Lambda 3796000 75920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02397e+03 1.24598e+04 3.17314e+01 7.38159e+01 -9.10450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49298e+04 -1.54558e+04 -1.25841e+05 3.10976e+04 -9.47436e+04 Temperature Pressure (bar) Constr. rmsd 2.97464e+02 -9.52152e+01 1.81200e-04 DD step 3796499 load imb.: force 21.1% Step Time Lambda 3796500 75930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96431e+03 1.22263e+04 3.18374e+01 5.71702e+01 -9.13266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48887e+04 -1.50756e+04 -1.26011e+05 3.18856e+04 -9.41257e+04 Temperature Pressure (bar) Constr. rmsd 3.05001e+02 -1.63077e+01 2.02472e-04 DD step 3796999 load imb.: force 20.6% Step Time Lambda 3797000 75940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01814e+03 1.22532e+04 2.93650e+01 6.30769e+01 -9.11984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46054e+04 -1.51137e+04 -1.25554e+05 3.21709e+04 -9.33828e+04 Temperature Pressure (bar) Constr. rmsd 3.07731e+02 -1.39340e+02 2.08443e-04 DD step 3797499 load imb.: force 26.0% Step Time Lambda 3797500 75950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88302e+03 1.24794e+04 4.92790e+01 5.31429e+01 -9.11452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52256e+04 -1.53852e+04 -1.26291e+05 3.16044e+04 -9.46867e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 -1.02287e+01 2.00812e-04 DD step 3797999 load imb.: force 20.6% Step Time Lambda 3798000 75960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07398e+03 1.22609e+04 3.57881e+01 5.72172e+01 -9.10720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51969e+04 -1.53064e+04 -1.26147e+05 3.14068e+04 -9.47405e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 1.19940e+01 1.91737e-04 DD step 3798499 load imb.: force 18.7% Step Time Lambda 3798500 75970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07100e+03 1.23238e+04 4.12126e+01 6.37610e+01 -9.05016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55619e+04 -1.52955e+04 -1.25859e+05 3.18046e+04 -9.40545e+04 Temperature Pressure (bar) Constr. rmsd 3.04227e+02 -9.65899e+00 1.93295e-04 DD step 3798999 load imb.: force 19.4% Step Time Lambda 3799000 75980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07411e+03 1.23807e+04 2.60341e+01 8.93061e+01 -9.10556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51382e+04 -1.52637e+04 -1.25887e+05 3.18379e+04 -9.40495e+04 Temperature Pressure (bar) Constr. rmsd 3.04545e+02 3.51351e+01 1.94380e-04 DD step 3799499 load imb.: force 21.1% Step Time Lambda 3799500 75990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10627e+03 1.24371e+04 3.83269e+01 7.99371e+01 -9.04675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43666e+04 -1.52611e+04 -1.24434e+05 3.10573e+04 -9.33762e+04 Temperature Pressure (bar) Constr. rmsd 2.97079e+02 6.83978e+00 2.01094e-04 DD step 3799999 load imb.: force 21.1% Step Time Lambda 3800000 76000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00845e+03 1.22085e+04 3.14203e+01 8.50018e+01 -9.08948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43777e+04 -1.51868e+04 -1.25126e+05 3.18755e+04 -9.32503e+04 Temperature Pressure (bar) Constr. rmsd 3.04905e+02 8.91582e-01 2.01123e-04 DD step 3800499 load imb.: force 18.4% Step Time Lambda 3800500 76010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02384e+03 1.21919e+04 3.15759e+01 4.88048e+01 -9.14336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41796e+04 -1.52392e+04 -1.25556e+05 3.10191e+04 -9.45372e+04 Temperature Pressure (bar) Constr. rmsd 2.96713e+02 -7.74875e+01 2.00920e-04 DD step 3800999 load imb.: force 18.5% Step Time Lambda 3801000 76020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07087e+03 1.23279e+04 2.37926e+01 6.51344e+01 -9.09781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48752e+04 -1.54129e+04 -1.25779e+05 3.13102e+04 -9.44684e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 5.55674e+01 2.04718e-04 DD step 3801499 load imb.: force 19.4% Step Time Lambda 3801500 76030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13524e+03 1.20268e+04 3.59556e+01 6.52292e+01 -9.09418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40709e+04 -1.52393e+04 -1.24989e+05 3.16641e+04 -9.33246e+04 Temperature Pressure (bar) Constr. rmsd 3.02883e+02 4.75639e+01 2.02156e-04 DD step 3801999 load imb.: force 20.3% Step Time Lambda 3802000 76040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13170e+03 1.24070e+04 5.38789e+01 8.31103e+01 -9.17767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44000e+04 -1.53796e+04 -1.25881e+05 3.16483e+04 -9.42323e+04 Temperature Pressure (bar) Constr. rmsd 3.02732e+02 -8.83752e+00 2.04297e-04 DD step 3802499 load imb.: force 20.2% Step Time Lambda 3802500 76050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35697e+03 1.21477e+04 2.52348e+01 6.89511e+01 -9.15638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47576e+04 -1.50533e+04 -1.25776e+05 3.13471e+04 -9.44289e+04 Temperature Pressure (bar) Constr. rmsd 2.99850e+02 3.23086e+01 1.94933e-04 DD step 3802999 load imb.: force 16.8% Step Time Lambda 3803000 76060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01507e+03 1.23097e+04 2.95170e+01 4.77598e+01 -9.09236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47004e+04 -1.52113e+04 -1.25433e+05 3.10253e+04 -9.44079e+04 Temperature Pressure (bar) Constr. rmsd 2.96773e+02 -8.06838e+00 1.87174e-04 DD step 3803499 load imb.: force 17.8% Step Time Lambda 3803500 76070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18884e+03 1.22168e+04 2.48165e+01 8.30830e+01 -9.11369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45009e+04 -1.52188e+04 -1.25343e+05 3.16262e+04 -9.37168e+04 Temperature Pressure (bar) Constr. rmsd 3.02520e+02 -6.37359e+01 2.05057e-04 DD step 3803999 load imb.: force 18.9% Step Time Lambda 3804000 76080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11051e+03 1.21045e+04 3.75971e+01 6.19634e+01 -9.07695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42751e+04 -1.51101e+04 -1.24840e+05 3.12746e+04 -9.35655e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 -6.26077e+01 1.97125e-04 DD step 3804499 load imb.: force 18.7% Step Time Lambda 3804500 76090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01514e+03 1.23577e+04 4.56513e+01 6.53878e+01 -9.10661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47841e+04 -1.53358e+04 -1.25702e+05 3.14305e+04 -9.42717e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 -1.26784e+02 1.93823e-04 DD step 3804999 load imb.: force 20.6% Step Time Lambda 3805000 76100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25001e+03 1.22099e+04 3.77017e+01 6.96827e+01 -9.13435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50462e+04 -1.53779e+04 -1.26200e+05 3.12421e+04 -9.49582e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 3.87893e+01 2.00471e-04 DD step 3805499 load imb.: force 21.7% Step Time Lambda 3805500 76110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04979e+03 1.21559e+04 4.94153e+01 5.27131e+01 -9.09960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47307e+04 -1.51252e+04 -1.25544e+05 3.10449e+04 -9.44993e+04 Temperature Pressure (bar) Constr. rmsd 2.96959e+02 5.15728e+01 1.99427e-04 DD step 3805999 load imb.: force 17.6% Step Time Lambda 3806000 76120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22622e+03 1.20703e+04 3.74455e+01 5.84797e+01 -9.10951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46473e+04 -1.52028e+04 -1.25553e+05 3.15107e+04 -9.40420e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 1.24389e+01 1.97385e-04 DD step 3806499 load imb.: force 19.8% Step Time Lambda 3806500 76130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08894e+03 1.23059e+04 3.81725e+01 5.11743e+01 -9.08771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40992e+04 -1.52698e+04 -1.24762e+05 3.11747e+04 -9.35872e+04 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 9.17906e+01 2.06724e-04 DD step 3806999 load imb.: force 21.8% Step Time Lambda 3807000 76140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96909e+03 1.20407e+04 2.99912e+01 4.56227e+01 -9.12493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49173e+04 -1.51862e+04 -1.26267e+05 3.11384e+04 -9.51290e+04 Temperature Pressure (bar) Constr. rmsd 2.97854e+02 3.00269e+01 1.89806e-04 DD step 3807499 load imb.: force 20.3% Step Time Lambda 3807500 76150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17295e+03 1.20069e+04 2.84275e+01 7.66704e+01 -9.13843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43089e+04 -1.51487e+04 -1.25557e+05 3.11975e+04 -9.43595e+04 Temperature Pressure (bar) Constr. rmsd 2.98420e+02 -4.30903e+01 1.78735e-04 DD step 3807999 load imb.: force 18.4% Step Time Lambda 3808000 76160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20110e+03 1.22054e+04 3.15404e+01 6.24210e+01 -9.06284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49700e+04 -1.51802e+04 -1.25278e+05 3.19148e+04 -9.33633e+04 Temperature Pressure (bar) Constr. rmsd 3.05281e+02 4.40298e+01 1.87608e-04 DD step 3808499 load imb.: force 18.6% Step Time Lambda 3808500 76170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04259e+03 1.23454e+04 2.79713e+01 6.83289e+01 -9.06808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44576e+04 -1.52892e+04 -1.24943e+05 3.18598e+04 -9.30835e+04 Temperature Pressure (bar) Constr. rmsd 3.04755e+02 -7.71574e+00 2.17410e-04 DD step 3808999 load imb.: force 21.3% Step Time Lambda 3809000 76180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97547e+03 1.22067e+04 3.97490e+01 6.02329e+01 -9.09050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46656e+04 -1.51338e+04 -1.25422e+05 3.12621e+04 -9.41603e+04 Temperature Pressure (bar) Constr. rmsd 2.99037e+02 6.27148e+00 1.96161e-04 DD step 3809499 load imb.: force 19.0% Step Time Lambda 3809500 76190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10532e+03 1.23913e+04 3.94349e+01 5.76598e+01 -9.13727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50298e+04 -1.52337e+04 -1.26042e+05 3.11340e+04 -9.49085e+04 Temperature Pressure (bar) Constr. rmsd 2.97812e+02 -8.24903e+01 1.90791e-04 DD step 3809999 load imb.: force 21.2% Step Time Lambda 3810000 76200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92174e+03 1.22115e+04 2.95730e+01 4.31297e+01 -9.13873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46677e+04 -1.50456e+04 -1.25895e+05 3.12763e+04 -9.46184e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 3.85438e+01 1.98176e-04 DD step 3810499 load imb.: force 19.9% Step Time Lambda 3810500 76210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86125e+03 1.22334e+04 3.58630e+01 5.41790e+01 -9.06756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45000e+04 -1.50263e+04 -1.25017e+05 3.13435e+04 -9.36736e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 2.14392e+01 1.81704e-04 DD step 3810999 load imb.: force 18.5% Step Time Lambda 3811000 76220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83072e+03 1.21508e+04 3.15494e+01 6.79814e+01 -9.12838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48083e+04 -1.50994e+04 -1.26110e+05 3.15998e+04 -9.45105e+04 Temperature Pressure (bar) Constr. rmsd 3.02268e+02 -4.35450e+00 1.99521e-04 DD step 3811499 load imb.: force 21.2% Step Time Lambda 3811500 76230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97241e+03 1.22549e+04 2.59599e+01 5.72483e+01 -9.06998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50203e+04 -1.51936e+04 -1.25603e+05 3.16030e+04 -9.40002e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 6.61479e+01 1.99898e-04 DD step 3811999 load imb.: force 18.4% Step Time Lambda 3812000 76240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28365e+03 1.23788e+04 2.31709e+01 7.38289e+01 -9.10250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50009e+04 -1.54493e+04 -1.25716e+05 3.12899e+04 -9.44259e+04 Temperature Pressure (bar) Constr. rmsd 2.99303e+02 -3.15107e+01 1.94351e-04 DD step 3812499 load imb.: force 19.8% Step Time Lambda 3812500 76250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22503e+03 1.22331e+04 3.60283e+01 6.36170e+01 -9.12898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52115e+04 -1.53709e+04 -1.26314e+05 3.15573e+04 -9.47571e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 2.22764e+01 1.93093e-04 DD step 3812999 load imb.: force 17.9% Step Time Lambda 3813000 76260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17128e+03 1.22142e+04 3.18907e+01 6.94293e+01 -9.13916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45573e+04 -1.51511e+04 -1.25613e+05 3.11911e+04 -9.44222e+04 Temperature Pressure (bar) Constr. rmsd 2.98358e+02 2.00091e+01 2.02302e-04 DD step 3813499 load imb.: force 17.1% Step Time Lambda 3813500 76270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17894e+03 1.23205e+04 3.63042e+01 6.06522e+01 -9.13308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44370e+04 -1.52575e+04 -1.25429e+05 3.09453e+04 -9.44837e+04 Temperature Pressure (bar) Constr. rmsd 2.96007e+02 -2.32953e+01 1.95805e-04 DD step 3813999 load imb.: force 17.7% Step Time Lambda 3814000 76280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18758e+03 1.22317e+04 4.50890e+01 6.53963e+01 -9.12600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50148e+04 -1.53269e+04 -1.26072e+05 3.17651e+04 -9.43069e+04 Temperature Pressure (bar) Constr. rmsd 3.03848e+02 -3.87481e+01 1.92826e-04 DD step 3814499 load imb.: force 19.2% Step Time Lambda 3814500 76290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09349e+03 1.22505e+04 2.90338e+01 5.87470e+01 -9.08776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48951e+04 -1.53748e+04 -1.25716e+05 3.10341e+04 -9.46816e+04 Temperature Pressure (bar) Constr. rmsd 2.96857e+02 2.72138e-01 1.97463e-04 DD step 3814999 load imb.: force 18.8% Step Time Lambda 3815000 76300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05330e+03 1.24221e+04 2.38860e+01 4.84038e+01 -9.15357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46928e+04 -1.52352e+04 -1.25916e+05 3.10936e+04 -9.48224e+04 Temperature Pressure (bar) Constr. rmsd 2.97425e+02 3.90950e+01 2.02494e-04 DD step 3815499 load imb.: force 20.7% Step Time Lambda 3815500 76310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10260e+03 1.20895e+04 4.12673e+01 6.16450e+01 -9.13805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41993e+04 -1.52247e+04 -1.25509e+05 3.14627e+04 -9.40468e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 6.67748e+00 1.91274e-04 DD step 3815999 load imb.: force 21.2% Step Time Lambda 3816000 76320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97153e+03 1.19808e+04 3.21194e+01 8.20356e+01 -9.13044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42198e+04 -1.50283e+04 -1.25486e+05 3.16600e+04 -9.38260e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 -5.83464e+01 1.93240e-04 DD step 3816499 load imb.: force 21.9% Step Time Lambda 3816500 76330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97475e+03 1.22423e+04 3.77435e+01 6.06465e+01 -9.12052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44998e+04 -1.52067e+04 -1.25596e+05 3.12252e+04 -9.43711e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 -2.67758e+01 1.96856e-04 DD step 3816999 load imb.: force 20.8% Step Time Lambda 3817000 76340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03208e+03 1.21714e+04 2.39124e+01 6.82076e+01 -9.10170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46345e+04 -1.51418e+04 -1.25498e+05 3.17300e+04 -9.37676e+04 Temperature Pressure (bar) Constr. rmsd 3.03513e+02 -1.20220e+02 1.96798e-04 DD step 3817499 load imb.: force 19.2% Step Time Lambda 3817500 76350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11972e+03 1.23064e+04 3.40975e+01 6.55336e+01 -9.12121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43732e+04 -1.52749e+04 -1.25334e+05 3.15485e+04 -9.37859e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 -6.80170e+01 2.04635e-04 DD step 3817999 load imb.: force 18.4% Step Time Lambda 3818000 76360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97494e+03 1.21314e+04 4.03083e+01 6.14857e+01 -9.06240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52428e+04 -1.52069e+04 -1.25866e+05 3.08808e+04 -9.49847e+04 Temperature Pressure (bar) Constr. rmsd 2.95390e+02 2.69077e+01 1.87242e-04 DD step 3818499 load imb.: force 17.1% Step Time Lambda 3818500 76370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12374e+03 1.22294e+04 3.24565e+01 6.78716e+01 -9.11012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44235e+04 -1.52625e+04 -1.25334e+05 3.15599e+04 -9.37737e+04 Temperature Pressure (bar) Constr. rmsd 3.01886e+02 -5.35818e+00 1.99589e-04 DD step 3818999 load imb.: force 20.8% Step Time Lambda 3819000 76380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00195e+03 1.24532e+04 2.57879e+01 3.54369e+01 -9.13540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50251e+04 -1.53382e+04 -1.26201e+05 3.14493e+04 -9.47516e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 4.47494e+00 1.99651e-04 DD step 3819499 load imb.: force 18.6% Step Time Lambda 3819500 76390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08668e+03 1.21055e+04 2.50108e+01 4.89822e+01 -9.15993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46357e+04 -1.51680e+04 -1.26137e+05 3.16279e+04 -9.45090e+04 Temperature Pressure (bar) Constr. rmsd 3.02536e+02 7.15148e+00 1.90941e-04 DD step 3819999 load imb.: force 22.5% Step Time Lambda 3820000 76400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06966e+03 1.22567e+04 2.32997e+01 5.78599e+01 -9.05402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45802e+04 -1.51661e+04 -1.24879e+05 3.16352e+04 -9.32438e+04 Temperature Pressure (bar) Constr. rmsd 3.02606e+02 6.46617e+01 2.06164e-04 DD step 3820499 load imb.: force 20.2% Step Time Lambda 3820500 76410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08461e+03 1.21881e+04 3.08172e+01 6.29041e+01 -9.09657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48447e+04 -1.51326e+04 -1.25577e+05 3.16820e+04 -9.38946e+04 Temperature Pressure (bar) Constr. rmsd 3.03053e+02 6.39488e+01 2.17544e-04 DD step 3820999 load imb.: force 22.0% Step Time Lambda 3821000 76420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09225e+03 1.19532e+04 7.75268e+01 5.24311e+01 -9.08517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40601e+04 -1.51740e+04 -1.24911e+05 3.16833e+04 -9.32272e+04 Temperature Pressure (bar) Constr. rmsd 3.03066e+02 -1.97573e+01 1.99214e-04 DD step 3821499 load imb.: force 21.2% Step Time Lambda 3821500 76430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16771e+03 1.24634e+04 4.04427e+01 4.85595e+01 -9.13038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49124e+04 -1.53725e+04 -1.25869e+05 3.14091e+04 -9.44595e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 -1.83579e+01 1.94411e-04 DD step 3821999 load imb.: force 21.2% Step Time Lambda 3822000 76440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96224e+03 1.21540e+04 5.09120e+01 3.84369e+01 -9.08094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53584e+04 -1.51649e+04 -1.26127e+05 3.16397e+04 -9.44874e+04 Temperature Pressure (bar) Constr. rmsd 3.02649e+02 -1.63099e+00 2.01609e-04 DD step 3822499 load imb.: force 24.6% Step Time Lambda 3822500 76450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90514e+03 1.21573e+04 3.38346e+01 4.88413e+01 -9.12189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50995e+04 -1.52050e+04 -1.26378e+05 3.11073e+04 -9.52710e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 3.43231e+01 1.91218e-04 DD step 3822999 load imb.: force 22.6% Step Time Lambda 3823000 76460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11103e+03 1.24926e+04 4.33343e+01 7.82103e+01 -9.14678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52969e+04 -1.54088e+04 -1.26448e+05 3.15003e+04 -9.49480e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 1.21313e+01 1.91550e-04 DD step 3823499 load imb.: force 22.8% Step Time Lambda 3823500 76470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86386e+03 1.21425e+04 2.82111e+01 6.98664e+01 -9.13679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43099e+04 -1.50486e+04 -1.25622e+05 3.11166e+04 -9.45053e+04 Temperature Pressure (bar) Constr. rmsd 2.97645e+02 -6.31508e+00 2.00670e-04 DD step 3823999 load imb.: force 20.1% Step Time Lambda 3824000 76480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25814e+03 1.22287e+04 3.97238e+01 4.58011e+01 -9.09456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49874e+04 -1.54103e+04 -1.25771e+05 3.15083e+04 -9.42626e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 1.70735e+01 1.91955e-04 DD step 3824499 load imb.: force 20.1% Step Time Lambda 3824500 76490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11418e+03 1.21545e+04 4.27788e+01 8.30484e+01 -9.13210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44338e+04 -1.52241e+04 -1.25584e+05 3.14270e+04 -9.41573e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 6.50106e+01 1.95401e-04 DD step 3824999 load imb.: force 20.4% Step Time Lambda 3825000 76500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02692e+03 1.22244e+04 4.80265e+01 4.74341e+01 -9.12755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48408e+04 -1.51900e+04 -1.25960e+05 3.14645e+04 -9.44951e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 8.56873e+01 2.02153e-04 DD step 3825499 load imb.: force 22.3% Step Time Lambda 3825500 76510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11153e+03 1.21474e+04 3.27432e+01 5.18472e+01 -9.19118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50106e+04 -1.53078e+04 -1.26887e+05 3.18264e+04 -9.50604e+04 Temperature Pressure (bar) Constr. rmsd 3.04435e+02 -5.23687e+01 1.94616e-04 DD step 3825999 load imb.: force 17.4% Step Time Lambda 3826000 76520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00331e+03 1.21934e+04 5.00597e+01 5.48952e+01 -9.12544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44535e+04 -1.53637e+04 -1.25770e+05 3.12584e+04 -9.45114e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 -5.67550e+01 2.03194e-04 DD step 3826499 load imb.: force 17.3% Step Time Lambda 3826500 76530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86311e+03 1.24151e+04 4.47259e+01 6.91452e+01 -9.05142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52087e+04 -1.53041e+04 -1.25635e+05 3.12939e+04 -9.43410e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 2.63680e+01 1.95544e-04 DD step 3826999 load imb.: force 19.5% Step Time Lambda 3827000 76540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03406e+03 1.21327e+04 2.58572e+01 6.96657e+01 -9.19239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45141e+04 -1.53114e+04 -1.26487e+05 3.10479e+04 -9.54392e+04 Temperature Pressure (bar) Constr. rmsd 2.96989e+02 -6.80616e+01 2.05959e-04 DD step 3827499 load imb.: force 21.4% Step Time Lambda 3827500 76550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15872e+03 1.19270e+04 5.63267e+01 6.68110e+01 -9.17846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43366e+04 -1.51789e+04 -1.26091e+05 3.14623e+04 -9.46289e+04 Temperature Pressure (bar) Constr. rmsd 3.00952e+02 -6.53562e+00 1.96715e-04 DD step 3827999 load imb.: force 18.6% Step Time Lambda 3828000 76560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04539e+03 1.22166e+04 2.73308e+01 5.79801e+01 -9.06515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51807e+04 -1.51748e+04 -1.25660e+05 3.14208e+04 -9.42389e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 7.84567e+01 1.98687e-04 DD step 3828499 load imb.: force 20.0% Step Time Lambda 3828500 76570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99948e+03 1.23349e+04 4.96223e+01 6.02084e+01 -9.06611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51543e+04 -1.52077e+04 -1.25579e+05 3.12268e+04 -9.43521e+04 Temperature Pressure (bar) Constr. rmsd 2.98699e+02 -2.18595e+01 1.86934e-04 DD step 3828999 load imb.: force 17.1% Step Time Lambda 3829000 76580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05230e+03 1.23310e+04 3.17372e+01 7.51715e+01 -9.09018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51814e+04 -1.54045e+04 -1.25998e+05 3.18214e+04 -9.41762e+04 Temperature Pressure (bar) Constr. rmsd 3.04387e+02 3.85771e+01 1.96293e-04 DD step 3829499 load imb.: force 21.7% Step Time Lambda 3829500 76590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98167e+03 1.23409e+04 3.15363e+01 5.69693e+01 -9.07308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46797e+04 -1.53435e+04 -1.25343e+05 3.11995e+04 -9.41433e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 2.25773e+00 1.99158e-04 DD step 3829999 load imb.: force 21.0% Step Time Lambda 3830000 76600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24377e+03 1.24493e+04 3.88186e+01 8.16699e+01 -9.09591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49481e+04 -1.53142e+04 -1.25408e+05 3.15609e+04 -9.38469e+04 Temperature Pressure (bar) Constr. rmsd 3.01895e+02 1.75741e+01 1.90763e-04 DD step 3830499 load imb.: force 21.2% Step Time Lambda 3830500 76610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25074e+03 1.24895e+04 4.59267e+01 6.01183e+01 -9.07394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52448e+04 -1.53973e+04 -1.25535e+05 3.14041e+04 -9.41312e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 7.28589e+01 1.90107e-04 DD step 3830999 load imb.: force 17.4% Step Time Lambda 3831000 76620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14653e+03 1.22365e+04 3.86785e+01 4.93752e+01 -9.08422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46738e+04 -1.53340e+04 -1.25379e+05 3.15978e+04 -9.37811e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 -5.10793e+01 1.92206e-04 DD step 3831499 load imb.: force 20.4% Step Time Lambda 3831500 76630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13960e+03 1.21579e+04 2.92995e+01 4.65847e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45422e+04 -1.52324e+04 -1.25618e+05 3.07325e+04 -9.48852e+04 Temperature Pressure (bar) Constr. rmsd 2.93971e+02 -6.17986e+01 1.95227e-04 DD step 3831999 load imb.: force 18.4% Step Time Lambda 3832000 76640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01053e+03 1.20429e+04 4.58788e+01 7.25754e+01 -9.08729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45289e+04 -1.51076e+04 -1.25337e+05 3.11124e+04 -9.42251e+04 Temperature Pressure (bar) Constr. rmsd 2.97605e+02 3.31854e+01 1.98646e-04 DD step 3832499 load imb.: force 18.8% Step Time Lambda 3832500 76650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91302e+03 1.21655e+04 3.77527e+01 7.34123e+01 -9.08214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42091e+04 -1.50888e+04 -1.24930e+05 3.16850e+04 -9.32445e+04 Temperature Pressure (bar) Constr. rmsd 3.03083e+02 -1.91061e+00 1.89806e-04 DD step 3832999 load imb.: force 21.2% Step Time Lambda 3833000 76660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18490e+03 1.20693e+04 4.02331e+01 5.99353e+01 -9.06262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46874e+04 -1.53183e+04 -1.25278e+05 3.10446e+04 -9.42330e+04 Temperature Pressure (bar) Constr. rmsd 2.96956e+02 2.99977e+00 1.97557e-04 DD step 3833499 load imb.: force 19.1% Step Time Lambda 3833500 76670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13136e+03 1.22153e+04 4.15180e+01 4.61849e+01 -9.07485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52346e+04 -1.53383e+04 -1.25887e+05 3.10862e+04 -9.48008e+04 Temperature Pressure (bar) Constr. rmsd 2.97355e+02 1.06426e+02 1.95015e-04 DD step 3833999 load imb.: force 23.5% Step Time Lambda 3834000 76680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03753e+03 1.22091e+04 4.55172e+01 6.34628e+01 -9.08274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48880e+04 -1.52265e+04 -1.25586e+05 3.14600e+04 -9.41262e+04 Temperature Pressure (bar) Constr. rmsd 3.00931e+02 -1.53263e+01 1.91057e-04 DD step 3834499 load imb.: force 19.5% Step Time Lambda 3834500 76690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83499e+03 1.21934e+04 3.91535e+01 4.77172e+01 -9.10491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47089e+04 -1.50901e+04 -1.25733e+05 3.12357e+04 -9.44972e+04 Temperature Pressure (bar) Constr. rmsd 2.98784e+02 -3.50927e+01 1.89427e-04 DD step 3834999 load imb.: force 22.4% Step Time Lambda 3835000 76700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88315e+03 1.24020e+04 3.79917e+01 6.24237e+01 -9.14295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47065e+04 -1.52791e+04 -1.26030e+05 3.15007e+04 -9.45289e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 -1.64049e+01 1.96179e-04 DD step 3835499 load imb.: force 21.3% Step Time Lambda 3835500 76710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81660e+03 1.23257e+04 3.77757e+01 5.01800e+01 -9.08849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56296e+04 -1.52880e+04 -1.26572e+05 3.16723e+04 -9.48999e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 2.16376e+01 2.00293e-04 DD step 3835999 load imb.: force 22.9% Step Time Lambda 3836000 76720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25392e+03 1.23336e+04 1.94026e+01 6.22274e+01 -9.09502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49532e+04 -1.53332e+04 -1.25568e+05 3.13561e+04 -9.42115e+04 Temperature Pressure (bar) Constr. rmsd 2.99936e+02 -2.25248e+01 2.03675e-04 DD step 3836499 load imb.: force 17.8% Step Time Lambda 3836500 76730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02155e+03 1.24783e+04 2.27458e+01 7.11672e+01 -9.08900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45071e+04 -1.53096e+04 -1.25113e+05 3.13416e+04 -9.37713e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 1.51579e+01 1.92906e-04 DD step 3836999 load imb.: force 20.5% Step Time Lambda 3837000 76740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96994e+03 1.24246e+04 2.18129e+01 5.16602e+01 -9.04400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44044e+04 -1.51431e+04 -1.24519e+05 3.16699e+04 -9.28496e+04 Temperature Pressure (bar) Constr. rmsd 3.02938e+02 2.89444e+01 1.93875e-04 DD step 3837499 load imb.: force 20.2% Step Time Lambda 3837500 76750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91271e+03 1.21714e+04 3.68960e+01 7.08298e+01 -9.08346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49069e+04 -1.51523e+04 -1.25702e+05 3.19230e+04 -9.37790e+04 Temperature Pressure (bar) Constr. rmsd 3.05359e+02 3.93722e+01 2.00281e-04 DD step 3837999 load imb.: force 18.5% Step Time Lambda 3838000 76760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01252e+03 1.23671e+04 2.99037e+01 6.97359e+01 -9.08079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47761e+04 -1.52222e+04 -1.25327e+05 3.15663e+04 -9.37605e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 4.26329e+01 1.97551e-04 DD step 3838499 load imb.: force 19.1% Step Time Lambda 3838500 76770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26343e+03 1.22054e+04 2.69947e+01 4.70407e+01 -9.11526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45607e+04 -1.52976e+04 -1.25468e+05 3.15081e+04 -9.39600e+04 Temperature Pressure (bar) Constr. rmsd 3.01390e+02 -1.34645e+01 1.92204e-04 DD step 3838999 load imb.: force 19.2% Step Time Lambda 3839000 76780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07130e+03 1.21468e+04 2.57430e+01 6.66479e+01 -9.10313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51734e+04 -1.52409e+04 -1.26135e+05 3.11018e+04 -9.50333e+04 Temperature Pressure (bar) Constr. rmsd 2.97504e+02 3.55872e+01 1.94636e-04 DD step 3839499 load imb.: force 19.2% Step Time Lambda 3839500 76790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00255e+03 1.22970e+04 2.96854e+01 4.46353e+01 -9.07648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43319e+04 -1.53593e+04 -1.25082e+05 3.15521e+04 -9.35301e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 3.51507e+01 1.98490e-04 DD step 3839999 load imb.: force 23.1% Step Time Lambda 3840000 76800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95657e+03 1.22173e+04 2.74570e+01 8.49592e+01 -9.10608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49168e+04 -1.52949e+04 -1.25986e+05 3.12129e+04 -9.47733e+04 Temperature Pressure (bar) Constr. rmsd 2.98567e+02 6.95814e+01 1.93018e-04 DD step 3840499 load imb.: force 19.4% Step Time Lambda 3840500 76810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03420e+03 1.20680e+04 3.32121e+01 6.46903e+01 -9.08431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42909e+04 -1.50895e+04 -1.25024e+05 3.12770e+04 -9.37465e+04 Temperature Pressure (bar) Constr. rmsd 2.99180e+02 -8.31352e+01 2.00020e-04 DD step 3840999 load imb.: force 24.0% Step Time Lambda 3841000 76820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97255e+03 1.21948e+04 3.30523e+01 5.93823e+01 -9.11775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42331e+04 -1.50864e+04 -1.25237e+05 3.14937e+04 -9.37435e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 4.58569e+01 1.97656e-04 DD step 3841499 load imb.: force 22.1% Step Time Lambda 3841500 76830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04583e+03 1.23344e+04 4.52377e+01 6.23565e+01 -9.09074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45556e+04 -1.52419e+04 -1.25217e+05 3.16322e+04 -9.35850e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 -5.07525e+01 1.96616e-04 DD step 3841999 load imb.: force 21.4% Step Time Lambda 3842000 76840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05348e+03 1.23698e+04 2.27691e+01 6.35944e+01 -9.16216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46998e+04 -1.53031e+04 -1.26115e+05 3.11132e+04 -9.50017e+04 Temperature Pressure (bar) Constr. rmsd 2.97613e+02 -7.28701e+00 1.93274e-04 DD step 3842499 load imb.: force 18.4% Step Time Lambda 3842500 76850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02416e+03 1.25396e+04 2.39143e+01 4.81766e+01 -9.08876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52648e+04 -1.53450e+04 -1.25861e+05 3.12750e+04 -9.45864e+04 Temperature Pressure (bar) Constr. rmsd 2.99161e+02 4.66203e+01 1.98783e-04 DD step 3842999 load imb.: force 20.4% Step Time Lambda 3843000 76860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81506e+03 1.22830e+04 2.82495e+01 6.73936e+01 -9.04488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49950e+04 -1.52135e+04 -1.25464e+05 3.10262e+04 -9.44373e+04 Temperature Pressure (bar) Constr. rmsd 2.96781e+02 1.14149e+02 2.01622e-04 DD step 3843499 load imb.: force 26.6% Step Time Lambda 3843500 76870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29543e+03 1.23030e+04 3.16119e+01 5.55660e+01 -9.06113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51158e+04 -1.53864e+04 -1.25428e+05 3.13214e+04 -9.41065e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 -3.85901e+01 1.90837e-04 DD step 3843999 load imb.: force 21.3% Step Time Lambda 3844000 76880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99712e+03 1.23484e+04 2.41213e+01 7.01783e+01 -9.10616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46244e+04 -1.51966e+04 -1.25443e+05 3.14503e+04 -9.39924e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 -4.03873e+01 2.00658e-04 DD step 3844499 load imb.: force 19.4% Step Time Lambda 3844500 76890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24161e+03 1.22530e+04 2.94118e+01 5.49378e+01 -9.09431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47755e+04 -1.52664e+04 -1.25406e+05 3.14625e+04 -9.39435e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 -8.46370e+01 2.03039e-04 DD step 3844999 load imb.: force 23.2% Step Time Lambda 3845000 76900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92668e+03 1.23594e+04 7.35558e+01 5.65068e+01 -9.04535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56548e+04 -1.52771e+04 -1.25969e+05 3.20232e+04 -9.39460e+04 Temperature Pressure (bar) Constr. rmsd 3.06318e+02 -1.60631e+01 2.08068e-04 DD step 3845499 load imb.: force 20.0% Step Time Lambda 3845500 76910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01685e+03 1.22204e+04 4.69090e+01 7.41812e+01 -9.12326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44546e+04 -1.52187e+04 -1.25548e+05 3.15936e+04 -9.39540e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 -1.79554e+01 1.88357e-04 DD step 3845999 load imb.: force 19.7% Step Time Lambda 3846000 76920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95669e+03 1.23285e+04 3.40828e+01 6.04626e+01 -9.07510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49779e+04 -1.52871e+04 -1.25636e+05 3.09350e+04 -9.47013e+04 Temperature Pressure (bar) Constr. rmsd 2.95909e+02 -4.39550e+01 2.00685e-04 DD step 3846499 load imb.: force 21.8% Step Time Lambda 3846500 76930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10513e+03 1.25064e+04 3.44565e+01 7.10501e+01 -9.11836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51282e+04 -1.52634e+04 -1.25858e+05 3.14719e+04 -9.43863e+04 Temperature Pressure (bar) Constr. rmsd 3.01044e+02 -6.56629e+01 1.96646e-04 DD step 3846999 load imb.: force 17.6% Step Time Lambda 3847000 76940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14986e+03 1.23625e+04 1.89365e+01 7.37036e+01 -9.16677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54237e+04 -1.53695e+04 -1.26856e+05 3.18901e+04 -9.49658e+04 Temperature Pressure (bar) Constr. rmsd 3.05044e+02 7.88860e+01 2.03458e-04 DD step 3847499 load imb.: force 19.8% Step Time Lambda 3847500 76950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05370e+03 1.19500e+04 2.83705e+01 5.05241e+01 -9.09383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41149e+04 -1.50425e+04 -1.25013e+05 3.11821e+04 -9.38310e+04 Temperature Pressure (bar) Constr. rmsd 2.98272e+02 -1.14428e+02 1.91687e-04 DD step 3847999 load imb.: force 22.8% Step Time Lambda 3848000 76960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09232e+03 1.23102e+04 2.62375e+01 6.39317e+01 -9.07319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53434e+04 -1.53561e+04 -1.25939e+05 3.17744e+04 -9.41643e+04 Temperature Pressure (bar) Constr. rmsd 3.03938e+02 1.60273e+01 2.05096e-04 DD step 3848499 load imb.: force 21.5% Step Time Lambda 3848500 76970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08963e+03 1.21693e+04 3.12906e+01 4.14409e+01 -9.10321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56746e+04 -1.53079e+04 -1.26683e+05 3.16781e+04 -9.50048e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 9.90884e+00 1.87751e-04 DD step 3848999 load imb.: force 17.9% Step Time Lambda 3849000 76980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97974e+03 1.23341e+04 2.57668e+01 5.40373e+01 -9.11191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53552e+04 -1.52866e+04 -1.26367e+05 3.13845e+04 -9.49828e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -4.11864e+00 1.89206e-04 DD step 3849499 load imb.: force 18.5% Step Time Lambda 3849500 76990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90982e+03 1.23511e+04 4.77301e+01 6.85965e+01 -9.11468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.51136e+04 -1.25339e+05 3.16650e+04 -9.36744e+04 Temperature Pressure (bar) Constr. rmsd 3.02892e+02 -9.13672e+00 2.04107e-04 DD step 3849999 load imb.: force 19.0% Step Time Lambda 3850000 77000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19283e+03 1.21060e+04 2.50607e+01 7.03681e+01 -9.12174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42237e+04 -1.52430e+04 -1.25290e+05 3.13588e+04 -9.39311e+04 Temperature Pressure (bar) Constr. rmsd 2.99962e+02 -4.09832e+01 1.96437e-04 DD step 3850499 load imb.: force 18.5% Step Time Lambda 3850500 77010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11344e+03 1.21463e+04 6.20742e+01 6.02578e+01 -9.06246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55965e+04 -1.52707e+04 -1.26110e+05 3.12071e+04 -9.49025e+04 Temperature Pressure (bar) Constr. rmsd 2.98512e+02 2.77090e+01 1.93090e-04 DD step 3850999 load imb.: force 20.9% Step Time Lambda 3851000 77020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19015e+03 1.22911e+04 1.67217e+01 6.18663e+01 -9.05838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49869e+04 -1.53300e+04 -1.25341e+05 3.13608e+04 -9.39800e+04 Temperature Pressure (bar) Constr. rmsd 2.99981e+02 6.11072e+01 2.16044e-04 DD step 3851499 load imb.: force 20.2% Step Time Lambda 3851500 77030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09415e+03 1.25158e+04 2.28831e+01 5.64166e+01 -9.10999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52777e+04 -1.52529e+04 -1.25941e+05 3.18729e+04 -9.40684e+04 Temperature Pressure (bar) Constr. rmsd 3.04880e+02 -5.56221e+01 1.93542e-04 DD step 3851999 load imb.: force 22.2% Step Time Lambda 3852000 77040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08239e+03 1.24167e+04 3.30893e+01 6.07352e+01 -9.07715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46743e+04 -1.53039e+04 -1.25157e+05 3.13670e+04 -9.37899e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 1.39322e+02 1.99160e-04 DD step 3852499 load imb.: force 18.1% Step Time Lambda 3852500 77050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14627e+03 1.22065e+04 2.77930e+01 5.39237e+01 -9.08848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43456e+04 -1.53261e+04 -1.25122e+05 3.14663e+04 -9.36557e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 1.69334e+01 1.97138e-04 DD step 3852999 load imb.: force 20.2% Step Time Lambda 3853000 77060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92992e+03 1.22508e+04 4.40680e+01 7.07545e+01 -9.09754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45810e+04 -1.51995e+04 -1.25460e+05 3.14558e+04 -9.40046e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 -2.02279e+01 1.95560e-04 DD step 3853499 load imb.: force 20.2% Step Time Lambda 3853500 77070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19315e+03 1.22436e+04 4.04054e+01 5.15870e+01 -9.15505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47318e+04 -1.52107e+04 -1.25964e+05 3.14584e+04 -9.45058e+04 Temperature Pressure (bar) Constr. rmsd 3.00915e+02 7.82865e+01 1.95365e-04 DD step 3853999 load imb.: force 23.2% Step Time Lambda 3854000 77080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95808e+03 1.21829e+04 1.77046e+01 6.05412e+01 -9.07422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44856e+04 -1.53357e+04 -1.25344e+05 3.11458e+04 -9.41984e+04 Temperature Pressure (bar) Constr. rmsd 2.97924e+02 -7.49135e+01 1.85082e-04 DD step 3854499 load imb.: force 20.2% Step Time Lambda 3854500 77090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17367e+03 1.21658e+04 2.84992e+01 5.71068e+01 -9.15032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48590e+04 -1.54041e+04 -1.26341e+05 3.11676e+04 -9.51737e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 1.65479e+01 1.85748e-04 DD step 3854999 load imb.: force 18.9% Step Time Lambda 3855000 77100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10822e+03 1.20079e+04 2.01446e+01 8.95917e+01 -9.02880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45454e+04 -1.53089e+04 -1.24916e+05 3.09473e+04 -9.39691e+04 Temperature Pressure (bar) Constr. rmsd 2.96026e+02 -9.55397e+00 1.86137e-04 DD step 3855499 load imb.: force 22.1% Step Time Lambda 3855500 77110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06684e+03 1.23162e+04 2.74841e+01 7.90174e+01 -9.12560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46352e+04 -1.53237e+04 -1.25725e+05 3.16151e+04 -9.41102e+04 Temperature Pressure (bar) Constr. rmsd 3.02414e+02 -5.74635e+01 2.07880e-04 DD step 3855999 load imb.: force 19.1% Step Time Lambda 3856000 77120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12474e+03 1.22696e+04 4.87354e+01 6.29605e+01 -9.11007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51859e+04 -1.53023e+04 -1.26083e+05 3.11932e+04 -9.48897e+04 Temperature Pressure (bar) Constr. rmsd 2.98378e+02 1.32118e+02 1.90859e-04 DD step 3856499 load imb.: force 21.2% Step Time Lambda 3856500 77130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09049e+03 1.22386e+04 2.93500e+01 4.83508e+01 -9.12908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46618e+04 -1.51923e+04 -1.25738e+05 3.12923e+04 -9.44459e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 1.00579e+02 2.05032e-04 DD step 3856999 load imb.: force 22.2% Step Time Lambda 3857000 77140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01876e+03 1.24846e+04 3.39635e+01 8.88941e+01 -9.04265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49276e+04 -1.52542e+04 -1.24982e+05 3.11916e+04 -9.37905e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 -7.28496e+00 2.00000e-04 DD step 3857499 load imb.: force 20.2% Step Time Lambda 3857500 77150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00901e+03 1.22991e+04 3.21676e+01 6.19095e+01 -9.14504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43491e+04 -1.51842e+04 -1.25581e+05 3.16045e+04 -9.39770e+04 Temperature Pressure (bar) Constr. rmsd 3.02313e+02 2.34842e+01 1.92155e-04 DD step 3857999 load imb.: force 18.9% Step Time Lambda 3858000 77160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09847e+03 1.21966e+04 4.78610e+01 6.20239e+01 -9.06165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54345e+04 -1.52830e+04 -1.25929e+05 3.15249e+04 -9.44042e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 -4.73989e+01 1.92526e-04 DD step 3858499 load imb.: force 18.7% Step Time Lambda 3858500 77170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14235e+03 1.23345e+04 2.90468e+01 6.83303e+01 -9.14746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47970e+04 -1.52509e+04 -1.25948e+05 3.13908e+04 -9.45574e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 -1.86456e+01 1.85761e-04 DD step 3858999 load imb.: force 20.9% Step Time Lambda 3859000 77180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09981e+03 1.26079e+04 4.00392e+01 6.99395e+01 -9.12415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59331e+04 -1.53946e+04 -1.26752e+05 3.17065e+04 -9.50450e+04 Temperature Pressure (bar) Constr. rmsd 3.03288e+02 -2.36700e+01 1.94220e-04 DD step 3859499 load imb.: force 20.3% Step Time Lambda 3859500 77190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12358e+03 1.23465e+04 2.66466e+01 8.20891e+01 -9.06900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50278e+04 -1.53949e+04 -1.25534e+05 3.10483e+04 -9.44855e+04 Temperature Pressure (bar) Constr. rmsd 2.96992e+02 9.75058e+00 2.03886e-04 DD step 3859999 load imb.: force 18.1% Step Time Lambda 3860000 77200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07135e+03 1.22214e+04 2.92901e+01 7.60725e+01 -9.14890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47928e+04 -1.51773e+04 -1.26061e+05 3.09826e+04 -9.50784e+04 Temperature Pressure (bar) Constr. rmsd 2.96363e+02 -7.29495e+01 1.95206e-04 DD step 3860499 load imb.: force 22.5% Step Time Lambda 3860500 77210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95556e+03 1.23924e+04 3.44275e+01 4.39774e+01 -9.11470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47774e+04 -1.53674e+04 -1.25865e+05 3.15865e+04 -9.42789e+04 Temperature Pressure (bar) Constr. rmsd 3.02141e+02 -9.35510e+00 2.03934e-04 DD step 3860999 load imb.: force 19.4% Step Time Lambda 3861000 77220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01903e+03 1.22727e+04 2.76351e+01 8.63942e+01 -9.06979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49201e+04 -1.53091e+04 -1.25521e+05 3.15963e+04 -9.39250e+04 Temperature Pressure (bar) Constr. rmsd 3.02234e+02 -1.71156e+01 1.95089e-04 DD step 3861499 load imb.: force 19.1% Step Time Lambda 3861500 77230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13130e+03 1.22400e+04 3.17491e+01 4.77569e+01 -9.05435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48506e+04 -1.53802e+04 -1.25324e+05 3.18604e+04 -9.34631e+04 Temperature Pressure (bar) Constr. rmsd 3.04760e+02 -4.27783e+01 1.96763e-04 DD step 3861999 load imb.: force 19.3% Step Time Lambda 3862000 77240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00991e+03 1.21721e+04 1.44210e+01 4.57697e+01 -9.17802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45528e+04 -1.51157e+04 -1.26206e+05 3.10632e+04 -9.51433e+04 Temperature Pressure (bar) Constr. rmsd 2.97135e+02 -1.28623e+01 1.91551e-04 DD step 3862499 load imb.: force 19.9% Step Time Lambda 3862500 77250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03270e+03 1.23115e+04 3.14857e+01 7.25178e+01 -9.13893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51306e+04 -1.52194e+04 -1.26291e+05 3.16735e+04 -9.46177e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 1.40061e+01 2.04036e-04 DD step 3862999 load imb.: force 19.2% Step Time Lambda 3863000 77260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05108e+03 1.23011e+04 1.95706e+01 6.08144e+01 -9.10081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43006e+04 -1.52718e+04 -1.25148e+05 3.13241e+04 -9.38239e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 -7.98513e+01 1.98314e-04 DD step 3863499 load imb.: force 18.5% Step Time Lambda 3863500 77270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89132e+03 1.23788e+04 2.98012e+01 7.22542e+01 -9.13721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54792e+04 -1.52783e+04 -1.26757e+05 3.18318e+04 -9.49256e+04 Temperature Pressure (bar) Constr. rmsd 3.04487e+02 5.72402e+01 1.93549e-04 DD step 3863999 load imb.: force 19.0% Step Time Lambda 3864000 77280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99203e+03 1.23150e+04 3.48414e+01 4.87631e+01 -9.12293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45177e+04 -1.53311e+04 -1.25687e+05 3.13568e+04 -9.43306e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 3.48715e+01 2.08261e-04 DD step 3864499 load imb.: force 20.0% Step Time Lambda 3864500 77290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26826e+03 1.22592e+04 2.50430e+01 6.30469e+01 -9.10033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49222e+04 -1.54463e+04 -1.25756e+05 3.17385e+04 -9.40177e+04 Temperature Pressure (bar) Constr. rmsd 3.03595e+02 1.67832e+01 2.07340e-04 DD step 3864999 load imb.: force 21.8% Step Time Lambda 3865000 77300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84433e+03 1.21513e+04 3.34868e+01 6.92107e+01 -9.09017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44323e+04 -1.51694e+04 -1.25405e+05 3.16078e+04 -9.37972e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 5.63980e+01 1.97743e-04 DD step 3865499 load imb.: force 20.7% Step Time Lambda 3865500 77310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15874e+03 1.22734e+04 3.65291e+01 6.71629e+01 -9.05484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46373e+04 -1.51745e+04 -1.24824e+05 3.12379e+04 -9.35865e+04 Temperature Pressure (bar) Constr. rmsd 2.98806e+02 2.27138e+01 1.88179e-04 DD step 3865999 load imb.: force 17.1% Step Time Lambda 3866000 77320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00049e+03 1.20413e+04 3.58052e+01 6.28185e+01 -9.11747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40275e+04 -1.50686e+04 -1.25130e+05 3.11751e+04 -9.39554e+04 Temperature Pressure (bar) Constr. rmsd 2.98205e+02 -8.86394e+00 1.92316e-04 DD step 3866499 load imb.: force 16.8% Step Time Lambda 3866500 77330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02204e+03 1.22330e+04 3.68258e+01 5.56298e+01 -9.06626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47179e+04 -1.53348e+04 -1.25368e+05 3.13171e+04 -9.40507e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 -2.29787e+01 1.94615e-04 DD step 3866999 load imb.: force 18.8% Step Time Lambda 3867000 77340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99773e+03 1.22775e+04 1.86315e+01 5.97274e+01 -9.04329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51865e+04 -1.53575e+04 -1.25623e+05 3.13839e+04 -9.42395e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 -5.93076e+01 1.98751e-04 DD step 3867499 load imb.: force 19.8% Step Time Lambda 3867500 77350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05865e+03 1.25045e+04 3.28523e+01 6.93030e+01 -9.11033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47766e+04 -1.54456e+04 -1.25660e+05 3.15127e+04 -9.41476e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 -3.69881e+01 1.98349e-04 DD step 3867999 load imb.: force 21.6% Step Time Lambda 3868000 77360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07479e+03 1.23398e+04 4.07469e+01 7.36896e+01 -9.10049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47936e+04 -1.54251e+04 -1.25695e+05 3.12991e+04 -9.43954e+04 Temperature Pressure (bar) Constr. rmsd 2.99391e+02 2.73802e+00 1.98236e-04 DD step 3868499 load imb.: force 20.3% Step Time Lambda 3868500 77370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05947e+03 1.22906e+04 4.38029e+01 6.68748e+01 -9.09775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52562e+04 -1.53518e+04 -1.26125e+05 3.14904e+04 -9.46344e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 -7.75322e+01 1.87586e-04 DD step 3868999 load imb.: force 17.4% Step Time Lambda 3869000 77380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12662e+03 1.23025e+04 2.88378e+01 6.87225e+01 -9.10156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47703e+04 -1.52546e+04 -1.25514e+05 3.13504e+04 -9.41635e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 4.43787e+01 2.11735e-04 DD step 3869499 load imb.: force 24.9% Step Time Lambda 3869500 77390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79272e+03 1.21661e+04 3.08024e+01 5.07069e+01 -9.06124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47786e+04 -1.50890e+04 -1.25440e+05 3.17638e+04 -9.36758e+04 Temperature Pressure (bar) Constr. rmsd 3.03837e+02 6.61840e+00 2.01612e-04 DD step 3869999 load imb.: force 18.4% Step Time Lambda 3870000 77400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99249e+03 1.20384e+04 2.28359e+01 7.08423e+01 -9.10845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41037e+04 -1.51274e+04 -1.25191e+05 3.13888e+04 -9.38022e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 -9.69914e+01 1.83706e-04 DD step 3870499 load imb.: force 21.2% Step Time Lambda 3870500 77410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12533e+03 1.21588e+04 3.71695e+01 6.04165e+01 -9.06251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43213e+04 -1.52311e+04 -1.24796e+05 3.13536e+04 -9.34422e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 4.21601e+01 2.05387e-04 DD step 3870999 load imb.: force 18.2% Step Time Lambda 3871000 77420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91650e+03 1.24980e+04 3.69862e+01 6.07474e+01 -9.02907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53009e+04 -1.53529e+04 -1.25432e+05 3.13774e+04 -9.40549e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 -1.14739e+01 1.96162e-04 DD step 3871499 load imb.: force 19.2% Step Time Lambda 3871500 77430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00156e+03 1.22168e+04 3.08870e+01 5.91381e+01 -9.07221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46457e+04 -1.53182e+04 -1.25378e+05 3.10520e+04 -9.43256e+04 Temperature Pressure (bar) Constr. rmsd 2.97028e+02 1.42306e+01 2.09911e-04 DD step 3871999 load imb.: force 18.5% Step Time Lambda 3872000 77440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78345e+03 1.23345e+04 2.33781e+01 6.76047e+01 -9.10239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49857e+04 -1.51870e+04 -1.25988e+05 3.13446e+04 -9.46431e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 -1.18975e+02 1.94580e-04 DD step 3872499 load imb.: force 21.1% Step Time Lambda 3872500 77450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06516e+03 1.22766e+04 3.60912e+01 8.17553e+01 -9.11922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47556e+04 -1.53455e+04 -1.25834e+05 3.11969e+04 -9.46368e+04 Temperature Pressure (bar) Constr. rmsd 2.98414e+02 1.58747e+02 2.02272e-04 DD step 3872999 load imb.: force 16.9% Step Time Lambda 3873000 77460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85452e+03 1.21739e+04 2.39816e+01 6.37890e+01 -9.14336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46815e+04 -1.51101e+04 -1.26109e+05 3.12108e+04 -9.48983e+04 Temperature Pressure (bar) Constr. rmsd 2.98547e+02 -2.53615e-01 1.93878e-04 DD step 3873499 load imb.: force 19.4% Step Time Lambda 3873500 77470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12821e+03 1.21063e+04 3.27153e+01 7.58816e+01 -9.11976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45306e+04 -1.52951e+04 -1.25680e+05 3.11141e+04 -9.45660e+04 Temperature Pressure (bar) Constr. rmsd 2.97622e+02 -2.33225e+01 1.92439e-04 DD step 3873999 load imb.: force 16.6% Step Time Lambda 3874000 77480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10830e+03 1.22133e+04 3.41346e+01 5.80029e+01 -9.12793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41813e+04 -1.52187e+04 -1.25266e+05 3.16821e+04 -9.35834e+04 Temperature Pressure (bar) Constr. rmsd 3.03055e+02 -2.65162e+01 2.01681e-04 DD step 3874499 load imb.: force 17.6% Step Time Lambda 3874500 77490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88859e+03 1.22552e+04 1.54283e+01 4.64843e+01 -9.03880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54037e+04 -1.52591e+04 -1.25845e+05 3.14653e+04 -9.43799e+04 Temperature Pressure (bar) Constr. rmsd 3.00981e+02 2.12110e+01 1.99770e-04 DD step 3874999 load imb.: force 21.5% Step Time Lambda 3875000 77500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87737e+03 1.21946e+04 3.61822e+01 7.48043e+01 -9.14469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48313e+04 -1.50812e+04 -1.26176e+05 3.09812e+04 -9.51952e+04 Temperature Pressure (bar) Constr. rmsd 2.96350e+02 -9.89665e+01 1.86280e-04 DD step 3875499 load imb.: force 18.2% Step Time Lambda 3875500 77510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09250e+03 1.24688e+04 3.16774e+01 5.49044e+01 -9.11349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47076e+04 -1.53126e+04 -1.25507e+05 3.15704e+04 -9.39368e+04 Temperature Pressure (bar) Constr. rmsd 3.01986e+02 8.33672e+01 2.05591e-04 DD step 3875999 load imb.: force 19.3% Step Time Lambda 3876000 77520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99400e+03 1.22637e+04 2.76670e+01 6.71802e+01 -9.13105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50654e+04 -1.51424e+04 -1.26166e+05 3.15012e+04 -9.46645e+04 Temperature Pressure (bar) Constr. rmsd 3.01325e+02 2.13799e+00 1.96173e-04 DD step 3876499 load imb.: force 18.5% Step Time Lambda 3876500 77530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18282e+03 1.21562e+04 2.64129e+01 5.00674e+01 -9.04796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47171e+04 -1.52619e+04 -1.25043e+05 3.13094e+04 -9.37339e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 -7.49140e+00 1.96853e-04 DD step 3876999 load imb.: force 17.0% Step Time Lambda 3877000 77540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17278e+03 1.23375e+04 5.61827e+01 6.28050e+01 -9.11079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51400e+04 -1.52433e+04 -1.25862e+05 3.13889e+04 -9.44730e+04 Temperature Pressure (bar) Constr. rmsd 3.00250e+02 1.06140e+02 1.96838e-04 DD step 3877499 load imb.: force 20.0% Step Time Lambda 3877500 77550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89017e+03 1.20538e+04 2.70152e+01 6.21437e+01 -9.12271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41793e+04 -1.51009e+04 -1.25474e+05 3.11993e+04 -9.42748e+04 Temperature Pressure (bar) Constr. rmsd 2.98437e+02 -4.00600e+01 1.84309e-04 DD step 3877999 load imb.: force 19.3% Step Time Lambda 3878000 77560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96741e+03 1.23412e+04 2.79694e+01 7.25428e+01 -9.09423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48161e+04 -1.52341e+04 -1.25583e+05 3.11191e+04 -9.44643e+04 Temperature Pressure (bar) Constr. rmsd 2.97670e+02 -4.41224e+01 1.96416e-04 DD step 3878499 load imb.: force 17.6% Step Time Lambda 3878500 77570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21069e+03 1.20814e+04 1.60240e+01 6.33385e+01 -9.11095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41516e+04 -1.53114e+04 -1.25201e+05 3.10136e+04 -9.41874e+04 Temperature Pressure (bar) Constr. rmsd 2.96660e+02 7.99484e+01 1.92635e-04 DD step 3878999 load imb.: force 20.1% Step Time Lambda 3879000 77580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11622e+03 1.22138e+04 3.82331e+01 5.00863e+01 -9.04301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49092e+04 -1.53022e+04 -1.25223e+05 3.11600e+04 -9.40631e+04 Temperature Pressure (bar) Constr. rmsd 2.98061e+02 8.38342e+01 1.88044e-04 DD step 3879499 load imb.: force 23.2% Step Time Lambda 3879500 77590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15795e+03 1.21388e+04 4.63118e+01 6.02941e+01 -9.09345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48289e+04 -1.51682e+04 -1.25528e+05 3.11964e+04 -9.43319e+04 Temperature Pressure (bar) Constr. rmsd 2.98409e+02 7.71068e+01 1.90101e-04 DD step 3879999 load imb.: force 21.3% Step Time Lambda 3880000 77600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13105e+03 1.22708e+04 5.60030e+01 5.48370e+01 -9.03851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47576e+04 -1.52155e+04 -1.24846e+05 3.13598e+04 -9.34858e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 1.08060e+02 2.01520e-04 DD step 3880499 load imb.: force 18.6% Step Time Lambda 3880500 77610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22552e+03 1.22961e+04 3.39749e+01 4.29584e+01 -9.11659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41450e+04 -1.51583e+04 -1.24871e+05 3.23019e+04 -9.25687e+04 Temperature Pressure (bar) Constr. rmsd 3.08983e+02 -2.68833e+01 2.04778e-04 DD step 3880999 load imb.: force 22.5% Step Time Lambda 3881000 77620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07753e+03 1.23341e+04 3.27568e+01 7.82789e+01 -9.14090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47334e+04 -1.53245e+04 -1.25944e+05 3.16270e+04 -9.43172e+04 Temperature Pressure (bar) Constr. rmsd 3.02528e+02 -6.40761e+01 1.86490e-04 DD step 3881499 load imb.: force 20.2% Step Time Lambda 3881500 77630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09321e+03 1.24795e+04 3.49490e+01 6.23236e+01 -9.11869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52869e+04 -1.54106e+04 -1.26214e+05 3.15620e+04 -9.46523e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 3.33385e+01 2.01338e-04 DD step 3881999 load imb.: force 18.7% Step Time Lambda 3882000 77640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97481e+03 1.23317e+04 2.73540e+01 4.16806e+01 -9.12168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50611e+04 -1.52300e+04 -1.26132e+05 3.15359e+04 -9.45965e+04 Temperature Pressure (bar) Constr. rmsd 3.01656e+02 5.40170e+01 2.05634e-04 DD step 3882499 load imb.: force 18.5% Step Time Lambda 3882500 77650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06831e+03 1.25678e+04 3.48807e+01 4.84274e+01 -9.04831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46212e+04 -1.52917e+04 -1.24676e+05 3.14675e+04 -9.32090e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 -5.26954e+01 1.95154e-04 DD step 3882999 load imb.: force 18.8% Step Time Lambda 3883000 77660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13326e+03 1.24380e+04 2.75870e+01 6.90197e+01 -9.10072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45793e+04 -1.53593e+04 -1.25278e+05 3.12277e+04 -9.40502e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 1.33979e+01 1.90625e-04 DD step 3883499 load imb.: force 18.1% Step Time Lambda 3883500 77670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20088e+03 1.22719e+04 4.38058e+01 7.91479e+01 -9.05426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46160e+04 -1.53579e+04 -1.24921e+05 3.12384e+04 -9.36822e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 1.09403e+00 1.87503e-04 DD step 3883999 load imb.: force 19.8% Step Time Lambda 3884000 77680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00015e+03 1.23085e+04 3.47604e+01 6.45084e+01 -9.11185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47877e+04 -1.53026e+04 -1.25801e+05 3.12713e+04 -9.45295e+04 Temperature Pressure (bar) Constr. rmsd 2.99125e+02 3.41163e+01 1.98887e-04 DD step 3884499 load imb.: force 20.6% Step Time Lambda 3884500 77690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06662e+03 1.24969e+04 3.00563e+01 6.03207e+01 -9.13181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49065e+04 -1.51832e+04 -1.25754e+05 3.14898e+04 -9.42641e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 -3.03718e+00 1.93662e-04 DD step 3884999 load imb.: force 22.9% Step Time Lambda 3885000 77700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11374e+03 1.23951e+04 1.80686e+01 6.03759e+01 -9.07676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51010e+04 -1.53546e+04 -1.25636e+05 3.10898e+04 -9.45461e+04 Temperature Pressure (bar) Constr. rmsd 2.97389e+02 -5.53021e+01 2.01833e-04 DD step 3885499 load imb.: force 19.5% Step Time Lambda 3885500 77710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10667e+03 1.21526e+04 3.35286e+01 5.84328e+01 -9.12591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48895e+04 -1.52086e+04 -1.26006e+05 3.13158e+04 -9.46901e+04 Temperature Pressure (bar) Constr. rmsd 2.99551e+02 1.93742e+01 2.02115e-04 DD step 3885999 load imb.: force 22.4% Step Time Lambda 3886000 77720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98095e+03 1.22331e+04 2.78570e+01 4.64762e+01 -9.08010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49864e+04 -1.51519e+04 -1.25651e+05 3.11395e+04 -9.45114e+04 Temperature Pressure (bar) Constr. rmsd 2.97865e+02 3.74983e+01 1.90705e-04 DD step 3886499 load imb.: force 20.4% Step Time Lambda 3886500 77730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00503e+03 1.20448e+04 3.11008e+01 5.62644e+01 -9.03935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49157e+04 -1.51525e+04 -1.25324e+05 3.13505e+04 -9.39739e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 2.72673e+01 1.92212e-04 DD step 3886999 load imb.: force 21.8% Step Time Lambda 3887000 77740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16702e+03 1.25239e+04 3.21931e+01 6.94674e+01 -9.07101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52162e+04 -1.55517e+04 -1.25685e+05 3.12398e+04 -9.44456e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 -5.16498e+01 1.96612e-04 DD step 3887499 load imb.: force 20.8% Step Time Lambda 3887500 77750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04898e+03 1.26034e+04 1.84737e+01 6.34506e+01 -9.11143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52778e+04 -1.54338e+04 -1.26092e+05 3.11026e+04 -9.49890e+04 Temperature Pressure (bar) Constr. rmsd 2.97512e+02 -8.69468e+01 1.88503e-04 DD step 3887999 load imb.: force 22.8% Step Time Lambda 3888000 77760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11421e+03 1.21572e+04 3.30319e+01 4.57156e+01 -9.07636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45838e+04 -1.52353e+04 -1.25233e+05 3.19481e+04 -9.32844e+04 Temperature Pressure (bar) Constr. rmsd 3.05599e+02 -9.09146e+01 1.94353e-04 DD step 3888499 load imb.: force 22.8% Step Time Lambda 3888500 77770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05851e+03 1.21369e+04 5.29248e+01 5.15134e+01 -9.05700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47740e+04 -1.52030e+04 -1.25247e+05 3.14009e+04 -9.38462e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 -6.51492e+01 2.03881e-04 DD step 3888999 load imb.: force 20.4% Step Time Lambda 3889000 77780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96978e+03 1.20984e+04 2.72232e+01 6.62599e+01 -9.11280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41421e+04 -1.50335e+04 -1.25142e+05 3.14082e+04 -9.37338e+04 Temperature Pressure (bar) Constr. rmsd 3.00435e+02 -4.20273e+01 1.98271e-04 DD step 3889499 load imb.: force 19.5% Step Time Lambda 3889500 77790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88468e+03 1.21570e+04 3.70300e+01 7.07483e+01 -9.06511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46136e+04 -1.51438e+04 -1.25259e+05 3.14789e+04 -9.37801e+04 Temperature Pressure (bar) Constr. rmsd 3.01111e+02 9.17836e+00 1.91839e-04 DD step 3889999 load imb.: force 19.6% Step Time Lambda 3890000 77800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90207e+03 1.21848e+04 2.41555e+01 8.04878e+01 -9.05671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44300e+04 -1.51453e+04 -1.24951e+05 3.10400e+04 -9.39110e+04 Temperature Pressure (bar) Constr. rmsd 2.96913e+02 1.16146e+01 1.92963e-04 DD step 3890499 load imb.: force 19.4% Step Time Lambda 3890500 77810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09944e+03 1.21440e+04 2.88124e+01 7.15792e+01 -9.09684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55350e+04 -1.52132e+04 -1.26373e+05 3.09696e+04 -9.54032e+04 Temperature Pressure (bar) Constr. rmsd 2.96240e+02 4.19920e+01 1.90910e-04 DD step 3890999 load imb.: force 22.9% Step Time Lambda 3891000 77820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09888e+03 1.19777e+04 2.83269e+01 5.32216e+01 -9.14186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44677e+04 -1.51026e+04 -1.25831e+05 3.14124e+04 -9.44184e+04 Temperature Pressure (bar) Constr. rmsd 3.00475e+02 6.56475e+01 1.97425e-04 DD step 3891499 load imb.: force 18.5% Step Time Lambda 3891500 77830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14461e+03 1.20935e+04 2.17359e+01 6.53482e+01 -9.10626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48312e+04 -1.52376e+04 -1.25806e+05 3.13007e+04 -9.45054e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 5.59617e+01 1.88400e-04 DD step 3891999 load imb.: force 24.0% Step Time Lambda 3892000 77840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19366e+03 1.22862e+04 2.56141e+01 6.15962e+01 -9.09679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53076e+04 -1.52345e+04 -1.25943e+05 3.15500e+04 -9.43929e+04 Temperature Pressure (bar) Constr. rmsd 3.01791e+02 -3.37711e+01 1.96786e-04 DD step 3892499 load imb.: force 19.3% Step Time Lambda 3892500 77850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90621e+03 1.22882e+04 4.45515e+01 5.18407e+01 -9.07484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56699e+04 -1.52166e+04 -1.26344e+05 3.12357e+04 -9.51085e+04 Temperature Pressure (bar) Constr. rmsd 2.98784e+02 3.19788e+01 2.01076e-04 DD step 3892999 load imb.: force 18.3% Step Time Lambda 3893000 77860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05149e+03 1.21660e+04 2.18197e+01 5.69021e+01 -9.19105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44280e+04 -1.51069e+04 -1.26149e+05 3.10647e+04 -9.50843e+04 Temperature Pressure (bar) Constr. rmsd 2.97149e+02 -4.49014e+01 1.85949e-04 DD step 3893499 load imb.: force 18.0% Step Time Lambda 3893500 77870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03715e+03 1.21550e+04 3.19703e+01 7.06426e+01 -9.09774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46010e+04 -1.51453e+04 -1.25429e+05 3.16287e+04 -9.38003e+04 Temperature Pressure (bar) Constr. rmsd 3.02544e+02 6.29827e+00 2.11999e-04 DD step 3893999 load imb.: force 26.4% Step Time Lambda 3894000 77880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10712e+03 1.21874e+04 2.15531e+01 5.51910e+01 -9.13911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48789e+04 -1.51037e+04 -1.26002e+05 3.11780e+04 -9.48244e+04 Temperature Pressure (bar) Constr. rmsd 2.98233e+02 1.34618e+01 2.16211e-04 DD step 3894499 load imb.: force 19.1% Step Time Lambda 3894500 77890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14354e+03 1.20856e+04 3.60723e+01 5.42791e+01 -9.13159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45060e+04 -1.51444e+04 -1.25647e+05 3.12698e+04 -9.43771e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 3.98367e+01 1.87683e-04 DD step 3894999 load imb.: force 19.1% Step Time Lambda 3895000 77900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19186e+03 1.21872e+04 3.33413e+01 7.67794e+01 -9.13853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45825e+04 -1.52252e+04 -1.25704e+05 3.13086e+04 -9.43951e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 -5.03478e+01 1.92866e-04 DD step 3895499 load imb.: force 22.1% Step Time Lambda 3895500 77910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10993e+03 1.25074e+04 2.87978e+01 5.83538e+01 -9.12003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51405e+04 -1.53638e+04 -1.26000e+05 3.18457e+04 -9.41545e+04 Temperature Pressure (bar) Constr. rmsd 3.04620e+02 3.03383e+00 1.92305e-04 DD step 3895999 load imb.: force 19.3% Step Time Lambda 3896000 77920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08343e+03 1.21123e+04 5.08646e+01 4.63874e+01 -9.07519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47541e+04 -1.52490e+04 -1.25462e+05 3.13309e+04 -9.41311e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 7.65770e+01 1.91367e-04 DD step 3896499 load imb.: force 19.0% Step Time Lambda 3896500 77930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98153e+03 1.22418e+04 4.84431e+01 6.71686e+01 -9.12132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48094e+04 -1.51458e+04 -1.25829e+05 3.09146e+04 -9.49148e+04 Temperature Pressure (bar) Constr. rmsd 2.95713e+02 1.08469e+02 1.80622e-04 DD step 3896999 load imb.: force 18.2% Step Time Lambda 3897000 77940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12825e+03 1.24633e+04 3.97786e+01 6.51057e+01 -9.09685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52046e+04 -1.53685e+04 -1.25845e+05 3.13539e+04 -9.44913e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 5.11149e+01 2.01251e-04 DD step 3897499 load imb.: force 21.2% Step Time Lambda 3897500 77950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09866e+03 1.22582e+04 3.38598e+01 6.17866e+01 -9.10986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50871e+04 -1.53335e+04 -1.26067e+05 3.18144e+04 -9.42523e+04 Temperature Pressure (bar) Constr. rmsd 3.04321e+02 -1.13292e+02 1.91018e-04 DD step 3897999 load imb.: force 19.8% Step Time Lambda 3898000 77960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94628e+03 1.21011e+04 3.41251e+01 5.76942e+01 -9.12910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45131e+04 -1.51781e+04 -1.25843e+05 3.13053e+04 -9.45377e+04 Temperature Pressure (bar) Constr. rmsd 2.99450e+02 -4.25946e+01 1.91768e-04 DD step 3898499 load imb.: force 19.0% Step Time Lambda 3898500 77970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23061e+03 1.23274e+04 2.56727e+01 4.68977e+01 -9.13755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45817e+04 -1.53207e+04 -1.25647e+05 3.15938e+04 -9.40535e+04 Temperature Pressure (bar) Constr. rmsd 3.02210e+02 -6.34660e+01 1.92715e-04 DD step 3898999 load imb.: force 21.0% Step Time Lambda 3899000 77980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09829e+03 1.22817e+04 4.27381e+01 7.99153e+01 -9.16800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46323e+04 -1.52151e+04 -1.26025e+05 3.13896e+04 -9.46352e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 -2.60212e+01 1.96908e-04 DD step 3899499 load imb.: force 23.0% Step Time Lambda 3899500 77990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13866e+03 1.24353e+04 2.60438e+01 4.49532e+01 -9.17667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50279e+04 -1.54115e+04 -1.26561e+05 3.15594e+04 -9.50018e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 -8.35061e+01 1.99115e-04 DD step 3899999 load imb.: force 17.5% Step Time Lambda 3900000 78000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99309e+03 1.19672e+04 2.82242e+01 6.19591e+01 -9.11069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46881e+04 -1.52641e+04 -1.26009e+05 3.13556e+04 -9.46530e+04 Temperature Pressure (bar) Constr. rmsd 2.99932e+02 -8.95756e+01 2.00298e-04 DD step 3900499 load imb.: force 21.3% Step Time Lambda 3900500 78010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10619e+03 1.21414e+04 2.80916e+01 6.16077e+01 -9.13215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44549e+04 -1.53098e+04 -1.25749e+05 3.13954e+04 -9.43535e+04 Temperature Pressure (bar) Constr. rmsd 3.00312e+02 -4.27547e+01 2.08162e-04 DD step 3900999 load imb.: force 19.1% Step Time Lambda 3901000 78020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98266e+03 1.23355e+04 2.73988e+01 5.19827e+01 -9.12908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51039e+04 -1.54506e+04 -1.26448e+05 3.15580e+04 -9.48897e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 1.11165e+01 2.01966e-04 DD step 3901499 load imb.: force 17.8% Step Time Lambda 3901500 78030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11988e+03 1.21873e+04 3.40504e+01 4.36082e+01 -9.08273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50125e+04 -1.52725e+04 -1.25727e+05 3.13540e+04 -9.43734e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 8.40071e+01 2.06674e-04 DD step 3901999 load imb.: force 18.4% Step Time Lambda 3902000 78040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98519e+03 1.21172e+04 2.16021e+01 8.46822e+01 -9.14142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42493e+04 -1.51905e+04 -1.25645e+05 3.10417e+04 -9.46036e+04 Temperature Pressure (bar) Constr. rmsd 2.96929e+02 -3.40413e+01 1.86364e-04 DD step 3902499 load imb.: force 20.1% Step Time Lambda 3902500 78050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98463e+03 1.23386e+04 2.59098e+01 5.02427e+01 -9.06590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52001e+04 -1.54031e+04 -1.25863e+05 3.10881e+04 -9.47747e+04 Temperature Pressure (bar) Constr. rmsd 2.97373e+02 5.91927e+01 1.98696e-04 DD step 3902999 load imb.: force 20.5% Step Time Lambda 3903000 78060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83459e+03 1.20989e+04 1.82448e+01 5.56904e+01 -9.06172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46887e+04 -1.51356e+04 -1.25434e+05 3.13800e+04 -9.40540e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 -4.13402e+00 1.94296e-04 DD step 3903499 load imb.: force 20.8% Step Time Lambda 3903500 78070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89599e+03 1.22114e+04 2.53604e+01 5.29146e+01 -9.10412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49162e+04 -1.52130e+04 -1.25985e+05 3.13378e+04 -9.46469e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 -1.29916e+01 1.98187e-04 DD step 3903999 load imb.: force 20.3% Step Time Lambda 3904000 78080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91790e+03 1.22015e+04 2.65554e+01 8.77023e+01 -9.16233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45153e+04 -1.53287e+04 -1.26234e+05 3.13078e+04 -9.49258e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 1.82889e+00 2.04906e-04 DD step 3904499 load imb.: force 18.3% Step Time Lambda 3904500 78090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07872e+03 1.23354e+04 2.08215e+01 5.67808e+01 -9.09098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57771e+04 -1.52531e+04 -1.26448e+05 3.10942e+04 -9.53540e+04 Temperature Pressure (bar) Constr. rmsd 2.97431e+02 1.48432e+02 1.93533e-04 DD step 3904999 load imb.: force 17.6% Step Time Lambda 3905000 78100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08569e+03 1.23673e+04 2.96126e+01 6.01595e+01 -9.09354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50086e+04 -1.54572e+04 -1.25858e+05 3.07817e+04 -9.50768e+04 Temperature Pressure (bar) Constr. rmsd 2.94442e+02 4.70836e+01 1.95223e-04 DD step 3905499 load imb.: force 22.2% Step Time Lambda 3905500 78110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96889e+03 1.22861e+04 1.96461e+01 4.51959e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55706e+04 -1.52609e+04 -1.26742e+05 3.16154e+04 -9.51267e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 2.47405e+01 2.00156e-04 DD step 3905999 load imb.: force 18.8% Step Time Lambda 3906000 78120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17542e+03 1.21137e+04 3.42691e+01 6.23071e+01 -9.10064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43690e+04 -1.51550e+04 -1.25145e+05 3.14233e+04 -9.37214e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 2.23778e+01 1.90288e-04 DD step 3906499 load imb.: force 20.5% Step Time Lambda 3906500 78130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10760e+03 1.22257e+04 1.90652e+01 7.32372e+01 -9.12364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48201e+04 -1.52265e+04 -1.25857e+05 3.09344e+04 -9.49230e+04 Temperature Pressure (bar) Constr. rmsd 2.95903e+02 -9.84679e+00 1.96112e-04 DD step 3906999 load imb.: force 22.8% Step Time Lambda 3907000 78140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10592e+03 1.22366e+04 2.15739e+01 7.98279e+01 -9.09900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48571e+04 -1.53354e+04 -1.25739e+05 3.15679e+04 -9.41706e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 9.04522e+00 2.05110e-04 DD step 3907499 load imb.: force 18.1% Step Time Lambda 3907500 78150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09855e+03 1.22869e+04 4.16138e+01 6.19112e+01 -9.11809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50108e+04 -1.52914e+04 -1.25994e+05 3.16024e+04 -9.43917e+04 Temperature Pressure (bar) Constr. rmsd 3.02293e+02 4.13443e+01 2.05313e-04 DD step 3907999 load imb.: force 20.0% Step Time Lambda 3908000 78160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06562e+03 1.20520e+04 3.78437e+01 5.87313e+01 -9.14004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45119e+04 -1.51330e+04 -1.25831e+05 3.18263e+04 -9.40048e+04 Temperature Pressure (bar) Constr. rmsd 3.04434e+02 1.53958e+02 2.00838e-04 DD step 3908499 load imb.: force 21.0% Step Time Lambda 3908500 78170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14854e+03 1.24186e+04 2.08915e+01 5.04167e+01 -9.08627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56970e+04 -1.52377e+04 -1.26159e+05 3.12885e+04 -9.48704e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 -5.44274e+01 1.89949e-04 DD step 3908999 load imb.: force 22.4% Step Time Lambda 3909000 78180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22280e+03 1.22817e+04 2.92662e+01 7.62054e+01 -9.13764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44991e+04 -1.52336e+04 -1.25499e+05 3.13818e+04 -9.41172e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 -1.14681e+01 2.03351e-04 DD step 3909499 load imb.: force 17.9% Step Time Lambda 3909500 78190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91581e+03 1.23103e+04 2.44428e+01 8.63910e+01 -9.05905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46323e+04 -1.51494e+04 -1.25035e+05 3.14973e+04 -9.35379e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 7.57278e+01 2.07495e-04 DD step 3909999 load imb.: force 18.8% Step Time Lambda 3910000 78200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00522e+03 1.19961e+04 2.52901e+01 5.25431e+01 -9.11267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39803e+04 -1.50087e+04 -1.25036e+05 3.15107e+04 -9.35258e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 -1.87096e+01 1.85613e-04 DD step 3910499 load imb.: force 16.5% Step Time Lambda 3910500 78210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04442e+03 1.21247e+04 2.45788e+01 4.64375e+01 -9.12058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50572e+04 -1.52292e+04 -1.26252e+05 3.17456e+04 -9.45065e+04 Temperature Pressure (bar) Constr. rmsd 3.03662e+02 3.45374e+01 1.96425e-04 DD step 3910999 load imb.: force 17.7% Step Time Lambda 3911000 78220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05126e+03 1.24609e+04 1.79219e+01 6.17302e+01 -9.05650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51355e+04 -1.53703e+04 -1.25479e+05 3.09534e+04 -9.45255e+04 Temperature Pressure (bar) Constr. rmsd 2.96084e+02 -9.63817e+01 1.93994e-04 DD step 3911499 load imb.: force 21.7% Step Time Lambda 3911500 78230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24919e+03 1.22907e+04 2.41104e+01 7.11909e+01 -9.13116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47322e+04 -1.53016e+04 -1.25710e+05 3.12513e+04 -9.44589e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 -1.44669e+02 1.97722e-04 DD step 3911999 load imb.: force 20.2% Step Time Lambda 3912000 78240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01502e+03 1.24233e+04 2.37766e+01 7.47180e+01 -9.12095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46738e+04 -1.51617e+04 -1.25508e+05 3.17192e+04 -9.37889e+04 Temperature Pressure (bar) Constr. rmsd 3.03409e+02 -9.00640e+01 1.94196e-04 DD step 3912499 load imb.: force 20.6% Step Time Lambda 3912500 78250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05459e+03 1.24377e+04 4.02532e+01 7.30317e+01 -9.09974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47953e+04 -1.52909e+04 -1.25478e+05 3.11649e+04 -9.43131e+04 Temperature Pressure (bar) Constr. rmsd 2.98107e+02 9.65601e+01 1.98959e-04 DD step 3912999 load imb.: force 18.6% Step Time Lambda 3913000 78260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27815e+03 1.23751e+04 3.19994e+01 6.96248e+01 -9.10883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51256e+04 -1.54101e+04 -1.25869e+05 3.17016e+04 -9.41675e+04 Temperature Pressure (bar) Constr. rmsd 3.03241e+02 1.23131e+02 2.00751e-04 DD step 3913499 load imb.: force 19.6% Step Time Lambda 3913500 78270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12028e+03 1.19281e+04 1.94229e+01 6.29729e+01 -9.10328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41151e+04 -1.50820e+04 -1.25099e+05 3.14730e+04 -9.36262e+04 Temperature Pressure (bar) Constr. rmsd 3.01054e+02 6.68332e+00 1.93361e-04 DD step 3913999 load imb.: force 21.6% Step Time Lambda 3914000 78280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10150e+03 1.23021e+04 1.82157e+01 6.52918e+01 -9.16829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43347e+04 -1.51383e+04 -1.25669e+05 3.12943e+04 -9.43745e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 -4.76532e+01 2.08498e-04 DD step 3914499 load imb.: force 20.8% Step Time Lambda 3914500 78290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19559e+03 1.21774e+04 3.84229e+01 4.38818e+01 -9.10662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46416e+04 -1.52998e+04 -1.25552e+05 3.13747e+04 -9.41777e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 4.03864e+01 1.96806e-04 DD step 3914999 load imb.: force 20.3% Step Time Lambda 3915000 78300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05938e+03 1.22583e+04 3.12900e+01 7.84274e+01 -9.09607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53253e+04 -1.53314e+04 -1.26190e+05 3.14444e+04 -9.47456e+04 Temperature Pressure (bar) Constr. rmsd 3.00781e+02 1.69473e+01 1.94864e-04 DD step 3915499 load imb.: force 18.5% Step Time Lambda 3915500 78310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10004e+03 1.21742e+04 2.02414e+01 7.20430e+01 -9.14068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47522e+04 -1.50709e+04 -1.25864e+05 3.12789e+04 -9.45847e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 -5.76752e+01 1.91627e-04 DD step 3915999 load imb.: force 20.1% Step Time Lambda 3916000 78320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15426e+03 1.22184e+04 1.68405e+01 6.78614e+01 -9.06684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54283e+04 -1.53795e+04 -1.26019e+05 3.21212e+04 -9.38977e+04 Temperature Pressure (bar) Constr. rmsd 3.07255e+02 9.21682e+01 2.01660e-04 DD step 3916499 load imb.: force 20.8% Step Time Lambda 3916500 78330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06432e+03 1.24430e+04 3.14068e+01 7.43820e+01 -9.10271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47485e+04 -1.53260e+04 -1.25488e+05 3.19068e+04 -9.35816e+04 Temperature Pressure (bar) Constr. rmsd 3.05204e+02 7.03764e+01 2.05283e-04 DD step 3916999 load imb.: force 20.2% Step Time Lambda 3917000 78340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13089e+03 1.24549e+04 3.25374e+01 4.78315e+01 -9.14927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57136e+04 -1.54802e+04 -1.27020e+05 3.17717e+04 -9.52487e+04 Temperature Pressure (bar) Constr. rmsd 3.03912e+02 -1.64221e+00 2.03397e-04 DD step 3917499 load imb.: force 20.2% Step Time Lambda 3917500 78350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97491e+03 1.23465e+04 2.84875e+01 5.73244e+01 -9.10429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49911e+04 -1.52239e+04 -1.25851e+05 3.14396e+04 -9.44111e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 5.13020e+01 1.94151e-04 DD step 3917999 load imb.: force 16.1% Step Time Lambda 3918000 78360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08162e+03 1.20793e+04 3.71481e+01 8.64696e+01 -9.12639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47865e+04 -1.52077e+04 -1.25974e+05 3.12983e+04 -9.46753e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 1.08880e+01 1.82057e-04 DD step 3918499 load imb.: force 22.9% Step Time Lambda 3918500 78370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08455e+03 1.25352e+04 4.08241e+01 5.40480e+01 -9.08573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51205e+04 -1.52438e+04 -1.25507e+05 3.14657e+04 -9.40412e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 -6.59679e+00 2.00612e-04 DD step 3918999 load imb.: force 21.1% Step Time Lambda 3919000 78380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90662e+03 1.24538e+04 4.88186e+01 7.65185e+01 -9.13705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46500e+04 -1.53269e+04 -1.25862e+05 3.18766e+04 -9.39851e+04 Temperature Pressure (bar) Constr. rmsd 3.04915e+02 -8.01891e+01 1.97970e-04 DD step 3919499 load imb.: force 18.3% Step Time Lambda 3919500 78390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99801e+03 1.21528e+04 2.81863e+01 5.17528e+01 -9.09640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44194e+04 -1.52468e+04 -1.25399e+05 3.14592e+04 -9.39402e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 -3.66521e+01 1.94925e-04 DD step 3919999 load imb.: force 19.1% Step Time Lambda 3920000 78400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99682e+03 1.23262e+04 2.79828e+01 5.54910e+01 -9.12386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48228e+04 -1.53134e+04 -1.25968e+05 3.08905e+04 -9.50778e+04 Temperature Pressure (bar) Constr. rmsd 2.95483e+02 3.13888e+01 1.90103e-04 DD step 3920499 load imb.: force 19.2% Step Time Lambda 3920500 78410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03125e+03 1.21627e+04 3.40246e+01 6.96369e+01 -9.10300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38811e+04 -1.52289e+04 -1.24842e+05 3.17283e+04 -9.31141e+04 Temperature Pressure (bar) Constr. rmsd 3.03496e+02 -4.14603e+01 1.97936e-04 DD step 3920999 load imb.: force 18.2% Step Time Lambda 3921000 78420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21600e+03 1.20434e+04 2.77600e+01 8.61222e+01 -9.12133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43142e+04 -1.53327e+04 -1.25487e+05 3.16281e+04 -9.38590e+04 Temperature Pressure (bar) Constr. rmsd 3.02538e+02 -5.73321e+01 2.06379e-04 DD step 3921499 load imb.: force 17.8% Step Time Lambda 3921500 78430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16230e+03 1.22793e+04 1.93402e+01 7.24159e+01 -9.15217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52113e+04 -1.54013e+04 -1.26601e+05 3.16376e+04 -9.49634e+04 Temperature Pressure (bar) Constr. rmsd 3.02629e+02 1.27866e+01 1.92272e-04 DD step 3921999 load imb.: force 18.4% Step Time Lambda 3922000 78440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18010e+03 1.24275e+04 1.99377e+01 7.01507e+01 -9.11877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49543e+04 -1.54050e+04 -1.25849e+05 3.11995e+04 -9.46499e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 1.26547e+01 2.01946e-04 DD step 3922499 load imb.: force 19.6% Step Time Lambda 3922500 78450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16700e+03 1.23014e+04 2.99371e+01 8.68326e+01 -9.08310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48998e+04 -1.53868e+04 -1.25532e+05 3.14289e+04 -9.41035e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 5.39411e+01 1.94938e-04 DD step 3922999 load imb.: force 17.7% Step Time Lambda 3923000 78460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03157e+03 1.22241e+04 2.12718e+01 8.87030e+01 -9.10394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51988e+04 -1.52849e+04 -1.26157e+05 3.14951e+04 -9.46623e+04 Temperature Pressure (bar) Constr. rmsd 3.01266e+02 4.62180e+01 2.01293e-04 DD step 3923499 load imb.: force 21.0% Step Time Lambda 3923500 78470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03902e+03 1.20639e+04 2.05033e+01 6.89048e+01 -9.10832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40988e+04 -1.52602e+04 -1.25250e+05 3.14692e+04 -9.37807e+04 Temperature Pressure (bar) Constr. rmsd 3.01018e+02 -8.15914e+01 1.89936e-04 DD step 3923999 load imb.: force 19.3% Step Time Lambda 3924000 78480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13898e+03 1.23259e+04 3.02717e+01 6.60440e+01 -9.05272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53858e+04 -1.54010e+04 -1.25753e+05 3.12546e+04 -9.44982e+04 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 2.01503e+01 1.93642e-04 DD step 3924499 load imb.: force 19.5% Step Time Lambda 3924500 78490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02828e+03 1.22719e+04 3.25527e+01 6.00611e+01 -9.09864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51633e+04 -1.52813e+04 -1.26038e+05 3.09183e+04 -9.51199e+04 Temperature Pressure (bar) Constr. rmsd 2.95749e+02 9.43393e+01 2.02321e-04 DD step 3924999 load imb.: force 19.3% Step Time Lambda 3925000 78500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14143e+03 1.23489e+04 1.59036e+01 6.98324e+01 -9.12031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52149e+04 -1.53939e+04 -1.26236e+05 3.12714e+04 -9.49643e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 4.99635e+01 1.92257e-04 DD step 3925499 load imb.: force 23.1% Step Time Lambda 3925500 78510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07466e+03 1.23063e+04 2.29233e+01 8.96934e+01 -9.06688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45030e+04 -1.52514e+04 -1.24930e+05 3.20916e+04 -9.28380e+04 Temperature Pressure (bar) Constr. rmsd 3.06972e+02 1.05384e+02 1.96098e-04 DD step 3925999 load imb.: force 20.3% Step Time Lambda 3926000 78520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16372e+03 1.23565e+04 2.87686e+01 4.53145e+01 -9.10347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46322e+04 -1.52752e+04 -1.25348e+05 3.09994e+04 -9.43484e+04 Temperature Pressure (bar) Constr. rmsd 2.96524e+02 -4.00748e+01 1.91442e-04 DD step 3926499 load imb.: force 21.8% Step Time Lambda 3926500 78530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16261e+03 1.25572e+04 5.63818e+01 7.70943e+01 -9.16507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51650e+04 -1.54274e+04 -1.26390e+05 3.14264e+04 -9.49635e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 -1.33243e+01 2.00339e-04 DD step 3926999 load imb.: force 18.4% Step Time Lambda 3927000 78540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93412e+03 1.21283e+04 2.36886e+01 5.26078e+01 -9.07357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50767e+04 -1.52063e+04 -1.25880e+05 3.14154e+04 -9.44645e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 2.04733e+01 1.86599e-04 DD step 3927499 load imb.: force 19.7% Step Time Lambda 3927500 78550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89253e+03 1.23851e+04 2.37158e+01 5.07311e+01 -9.01282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46761e+04 -1.51657e+04 -1.24618e+05 3.17952e+04 -9.28228e+04 Temperature Pressure (bar) Constr. rmsd 3.04136e+02 -5.46438e+01 2.11306e-04 DD step 3927999 load imb.: force 20.6% Step Time Lambda 3928000 78560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01057e+03 1.24391e+04 3.42256e+01 6.25912e+01 -9.18435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49136e+04 -1.53857e+04 -1.26596e+05 3.12206e+04 -9.53757e+04 Temperature Pressure (bar) Constr. rmsd 2.98640e+02 8.43063e+01 1.90987e-04 DD step 3928499 load imb.: force 20.0% Step Time Lambda 3928500 78570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05950e+03 1.22813e+04 3.32130e+01 6.40843e+01 -9.13320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46747e+04 -1.51091e+04 -1.25678e+05 3.16430e+04 -9.40348e+04 Temperature Pressure (bar) Constr. rmsd 3.02681e+02 -4.54442e+00 1.92146e-04 DD step 3928999 load imb.: force 20.3% Step Time Lambda 3929000 78580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10081e+03 1.24513e+04 1.09802e+01 8.33656e+01 -9.10499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50551e+04 -1.54350e+04 -1.25893e+05 3.14765e+04 -9.44170e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 7.69080e+01 2.01440e-04 DD step 3929499 load imb.: force 18.7% Step Time Lambda 3929500 78590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94939e+03 1.23388e+04 1.94295e+01 8.54867e+01 -9.11986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50200e+04 -1.52984e+04 -1.26124e+05 3.12963e+04 -9.48276e+04 Temperature Pressure (bar) Constr. rmsd 2.99365e+02 4.34315e+01 1.86287e-04 DD step 3929999 load imb.: force 20.5% Step Time Lambda 3930000 78600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98064e+03 1.23049e+04 2.76430e+01 5.01788e+01 -9.11003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50586e+04 -1.52595e+04 -1.26055e+05 3.17585e+04 -9.42965e+04 Temperature Pressure (bar) Constr. rmsd 3.03786e+02 7.45260e+00 1.93967e-04 DD step 3930499 load imb.: force 19.6% Step Time Lambda 3930500 78610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88527e+03 1.20801e+04 4.86086e+01 4.84519e+01 -9.10374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42091e+04 -1.52021e+04 -1.25386e+05 3.14838e+04 -9.39024e+04 Temperature Pressure (bar) Constr. rmsd 3.01158e+02 2.86509e+01 1.97063e-04 DD step 3930999 load imb.: force 19.5% Step Time Lambda 3931000 78620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02133e+03 1.23382e+04 2.74193e+01 9.54275e+01 -9.13220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52212e+04 -1.54233e+04 -1.26484e+05 3.13629e+04 -9.51212e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 -2.22707e+01 2.03806e-04 DD step 3931499 load imb.: force 22.0% Step Time Lambda 3931500 78630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05722e+03 1.22515e+04 3.43327e+01 6.87147e+01 -9.11266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48711e+04 -1.52893e+04 -1.25875e+05 3.09535e+04 -9.49218e+04 Temperature Pressure (bar) Constr. rmsd 2.96085e+02 -4.26857e+01 1.86129e-04 DD step 3931999 load imb.: force 19.6% Step Time Lambda 3932000 78640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13024e+03 1.22612e+04 3.62876e+01 7.31381e+01 -9.16351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51190e+04 -1.52060e+04 -1.26459e+05 3.13681e+04 -9.50912e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 -1.17996e+02 2.06754e-04 DD step 3932499 load imb.: force 23.4% Step Time Lambda 3932500 78650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97559e+03 1.22615e+04 4.10173e+01 7.18303e+01 -9.12173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46643e+04 -1.52442e+04 -1.25776e+05 3.17269e+04 -9.40489e+04 Temperature Pressure (bar) Constr. rmsd 3.03483e+02 6.12040e+01 1.90973e-04 DD step 3932999 load imb.: force 19.8% Step Time Lambda 3933000 78660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15059e+03 1.19915e+04 2.48959e+01 7.47601e+01 -9.09411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41071e+04 -1.51602e+04 -1.24967e+05 3.13258e+04 -9.36408e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 -4.32348e+01 1.86162e-04 DD step 3933499 load imb.: force 24.9% Step Time Lambda 3933500 78670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15086e+03 1.25008e+04 2.12539e+01 6.12138e+01 -9.10317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45340e+04 -1.53107e+04 -1.25142e+05 3.12516e+04 -9.38907e+04 Temperature Pressure (bar) Constr. rmsd 2.98937e+02 -5.75111e+01 1.99466e-04 DD step 3933999 load imb.: force 18.8% Step Time Lambda 3934000 78680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23480e+03 1.22410e+04 2.69542e+01 4.73790e+01 -9.14481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41507e+04 -1.51795e+04 -1.25228e+05 3.11993e+04 -9.40289e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 -8.13682e+01 1.90844e-04 DD step 3934499 load imb.: force 22.1% Step Time Lambda 3934500 78690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00052e+03 1.24181e+04 3.15208e+01 5.48119e+01 -9.06700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49910e+04 -1.52853e+04 -1.25441e+05 3.14204e+04 -9.40208e+04 Temperature Pressure (bar) Constr. rmsd 3.00552e+02 -7.66306e+01 2.09212e-04 DD step 3934999 load imb.: force 17.9% Step Time Lambda 3935000 78700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04638e+03 1.21782e+04 4.40307e+01 5.79450e+01 -9.05791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48029e+04 -1.52885e+04 -1.25344e+05 3.17268e+04 -9.36171e+04 Temperature Pressure (bar) Constr. rmsd 3.03482e+02 -1.46387e+01 2.06235e-04 DD step 3935499 load imb.: force 18.5% Step Time Lambda 3935500 78710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06830e+03 1.19695e+04 5.08749e+01 5.90121e+01 -9.10700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47694e+04 -1.51048e+04 -1.25796e+05 3.15353e+04 -9.42612e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 1.73001e+01 1.95618e-04 DD step 3935999 load imb.: force 21.3% Step Time Lambda 3936000 78720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07943e+03 1.24167e+04 3.68240e+01 6.76705e+01 -9.03137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50479e+04 -1.52889e+04 -1.25050e+05 3.16112e+04 -9.34385e+04 Temperature Pressure (bar) Constr. rmsd 3.02377e+02 1.00229e+02 2.00924e-04 DD step 3936499 load imb.: force 22.4% Step Time Lambda 3936500 78730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07808e+03 1.24629e+04 3.19107e+01 7.04128e+01 -9.10467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53400e+04 -1.54573e+04 -1.26201e+05 3.16256e+04 -9.45750e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 -2.74064e+01 1.98950e-04 DD step 3936999 load imb.: force 24.7% Step Time Lambda 3937000 78740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28003e+03 1.22189e+04 3.37598e+01 5.58214e+01 -9.08591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43588e+04 -1.53592e+04 -1.24989e+05 3.08767e+04 -9.41119e+04 Temperature Pressure (bar) Constr. rmsd 2.95351e+02 -6.32079e+00 1.87336e-04 DD step 3937499 load imb.: force 21.0% Step Time Lambda 3937500 78750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13595e+03 1.21373e+04 3.99311e+01 3.72077e+01 -9.11717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53343e+04 -1.52629e+04 -1.26419e+05 3.15790e+04 -9.48395e+04 Temperature Pressure (bar) Constr. rmsd 3.02069e+02 7.93277e+01 1.97433e-04 DD step 3937999 load imb.: force 18.8% Step Time Lambda 3938000 78760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96004e+03 1.23723e+04 3.65858e+01 6.11627e+01 -9.12373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45892e+04 -1.54283e+04 -1.25825e+05 3.15401e+04 -9.42846e+04 Temperature Pressure (bar) Constr. rmsd 3.01696e+02 1.17663e+01 1.98058e-04 DD step 3938499 load imb.: force 21.7% Step Time Lambda 3938500 78770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03552e+03 1.24102e+04 2.97435e+01 5.72081e+01 -9.15752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50285e+04 -1.53492e+04 -1.26420e+05 3.04419e+04 -9.59784e+04 Temperature Pressure (bar) Constr. rmsd 2.91191e+02 5.33936e+00 1.91723e-04 DD step 3938999 load imb.: force 17.8% Step Time Lambda 3939000 78780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32266e+03 1.22911e+04 4.65789e+01 4.99616e+01 -9.16770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51064e+04 -1.53563e+04 -1.26429e+05 3.12363e+04 -9.51931e+04 Temperature Pressure (bar) Constr. rmsd 2.98790e+02 1.20131e+01 1.98750e-04 DD step 3939499 load imb.: force 21.0% Step Time Lambda 3939500 78790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06427e+03 1.22063e+04 1.40641e+01 8.21720e+01 -9.15293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42754e+04 -1.51435e+04 -1.25581e+05 3.13439e+04 -9.42375e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 3.92063e+01 1.94624e-04 DD step 3939999 load imb.: force 20.7% Step Time Lambda 3940000 78800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00679e+03 1.22448e+04 2.72990e+01 5.73804e+01 -9.09196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47367e+04 -1.52540e+04 -1.25574e+05 3.12319e+04 -9.43422e+04 Temperature Pressure (bar) Constr. rmsd 2.98748e+02 4.81466e+01 2.00460e-04 DD step 3940499 load imb.: force 18.8% Step Time Lambda 3940500 78810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05717e+03 1.21864e+04 2.23405e+01 5.65127e+01 -9.13050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39030e+04 -1.51949e+04 -1.25080e+05 3.19125e+04 -9.31679e+04 Temperature Pressure (bar) Constr. rmsd 3.05259e+02 -4.62937e+01 2.03663e-04 DD step 3940999 load imb.: force 19.0% Step Time Lambda 3941000 78820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03958e+03 1.21996e+04 3.16688e+01 4.06730e+01 -9.13715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47638e+04 -1.52653e+04 -1.26089e+05 3.15109e+04 -9.45782e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 2.57338e+01 2.06752e-04 DD step 3941499 load imb.: force 20.0% Step Time Lambda 3941500 78830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01053e+03 1.22603e+04 2.69166e+01 6.64517e+01 -9.16848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50119e+04 -1.52612e+04 -1.26594e+05 3.13197e+04 -9.52740e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 5.55752e+01 1.90173e-04 DD step 3941999 load imb.: force 22.5% Step Time Lambda 3942000 78840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92688e+03 1.18748e+04 2.45311e+01 6.19456e+01 -9.12463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44704e+04 -1.50304e+04 -1.25859e+05 3.16385e+04 -9.42204e+04 Temperature Pressure (bar) Constr. rmsd 3.02638e+02 1.05787e+02 1.95361e-04 DD step 3942499 load imb.: force 18.8% Step Time Lambda 3942500 78850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36265e+03 1.22286e+04 4.03612e+01 4.96099e+01 -9.09155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58156e+04 -1.54269e+04 -1.26477e+05 3.08256e+04 -9.56511e+04 Temperature Pressure (bar) Constr. rmsd 2.94861e+02 1.59832e+02 1.83725e-04 DD step 3942999 load imb.: force 21.0% Step Time Lambda 3943000 78860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18127e+03 1.19822e+04 4.17036e+01 4.84045e+01 -9.18693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41271e+04 -1.52169e+04 -1.25960e+05 3.11329e+04 -9.48268e+04 Temperature Pressure (bar) Constr. rmsd 2.97801e+02 -1.09746e+01 1.93685e-04 DD step 3943499 load imb.: force 18.2% Step Time Lambda 3943500 78870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94272e+03 1.19974e+04 3.27616e+01 7.13202e+01 -9.04794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49411e+04 -1.51577e+04 -1.25534e+05 3.10066e+04 -9.45274e+04 Temperature Pressure (bar) Constr. rmsd 2.96593e+02 -1.67586e+01 1.94250e-04 DD step 3943999 load imb.: force 17.9% Step Time Lambda 3944000 78880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12055e+03 1.23976e+04 3.15253e+01 5.75424e+01 -9.11648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50337e+04 -1.53861e+04 -1.25977e+05 3.16624e+04 -9.43149e+04 Temperature Pressure (bar) Constr. rmsd 3.02866e+02 6.06769e+01 1.92957e-04 DD step 3944499 load imb.: force 24.9% Step Time Lambda 3944500 78890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02998e+03 1.24061e+04 3.25905e+01 5.47392e+01 -9.12034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49167e+04 -1.53798e+04 -1.25976e+05 3.14523e+04 -9.45242e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 1.47842e+02 1.97653e-04 DD step 3944999 load imb.: force 25.1% Step Time Lambda 3945000 78900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06623e+03 1.23117e+04 2.58312e+01 4.34983e+01 -9.06368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52909e+04 -1.54026e+04 -1.25883e+05 3.13944e+04 -9.44886e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 -7.11776e+01 2.01666e-04 DD step 3945499 load imb.: force 19.5% Step Time Lambda 3945500 78910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98283e+03 1.21895e+04 3.05402e+01 4.45214e+01 -9.12129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45308e+04 -1.51774e+04 -1.25674e+05 3.11325e+04 -9.45412e+04 Temperature Pressure (bar) Constr. rmsd 2.97797e+02 -1.34388e+02 1.88498e-04 DD step 3945999 load imb.: force 19.3% Step Time Lambda 3946000 78920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07528e+03 1.22154e+04 3.29429e+01 5.45422e+01 -9.14123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52209e+04 -1.52364e+04 -1.26491e+05 3.15756e+04 -9.49158e+04 Temperature Pressure (bar) Constr. rmsd 3.02036e+02 4.24893e+01 1.90668e-04 DD step 3946499 load imb.: force 17.4% Step Time Lambda 3946500 78930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04608e+03 1.21905e+04 2.81682e+01 6.93301e+01 -9.15267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46658e+04 -1.52276e+04 -1.26086e+05 3.15758e+04 -9.45102e+04 Temperature Pressure (bar) Constr. rmsd 3.02038e+02 1.17491e+02 2.07729e-04 DD step 3946999 load imb.: force 20.4% Step Time Lambda 3947000 78940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79494e+03 1.23947e+04 3.22571e+01 4.18730e+01 -9.06974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51169e+04 -1.52486e+04 -1.25799e+05 3.14653e+04 -9.43339e+04 Temperature Pressure (bar) Constr. rmsd 3.00981e+02 -2.28007e+01 2.09983e-04 DD step 3947499 load imb.: force 23.6% Step Time Lambda 3947500 78950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02083e+03 1.22265e+04 4.11762e+01 5.31647e+01 -9.11381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50614e+04 -1.52865e+04 -1.26144e+05 3.14687e+04 -9.46755e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 -4.45069e+01 1.99472e-04 DD step 3947999 load imb.: force 17.1% Step Time Lambda 3948000 78960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02895e+03 1.21599e+04 1.59961e+01 5.98697e+01 -9.10850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45568e+04 -1.52637e+04 -1.25641e+05 3.13400e+04 -9.43007e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 5.27737e+01 1.97401e-04 DD step 3948499 load imb.: force 19.4% Step Time Lambda 3948500 78970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91108e+03 1.23574e+04 2.63297e+01 6.71704e+01 -9.07654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50932e+04 -1.52487e+04 -1.25745e+05 3.19742e+04 -9.37710e+04 Temperature Pressure (bar) Constr. rmsd 3.05849e+02 3.15987e+01 1.91359e-04 DD step 3948999 load imb.: force 21.5% Step Time Lambda 3949000 78980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15565e+03 1.23384e+04 3.87114e+01 5.78380e+01 -9.09226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59206e+04 -1.53493e+04 -1.26602e+05 3.14802e+04 -9.51217e+04 Temperature Pressure (bar) Constr. rmsd 3.01123e+02 -5.43191e+01 2.00549e-04 DD step 3949499 load imb.: force 19.3% Step Time Lambda 3949500 78990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17961e+03 1.23509e+04 3.76657e+01 5.34639e+01 -9.15881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58122e+04 -1.54003e+04 -1.27179e+05 3.09237e+04 -9.62553e+04 Temperature Pressure (bar) Constr. rmsd 2.95800e+02 -4.51842e+01 1.90977e-04 DD step 3949999 load imb.: force 17.3% Step Time Lambda 3950000 79000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02934e+03 1.19457e+04 2.62286e+01 6.06171e+01 -9.14621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43661e+04 -1.51209e+04 -1.25887e+05 3.13293e+04 -9.45579e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 4.07198e+01 1.89887e-04 DD step 3950499 load imb.: force 16.8% Step Time Lambda 3950500 79010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16443e+03 1.22794e+04 2.81047e+01 6.11041e+01 -9.10671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47915e+04 -1.52232e+04 -1.25549e+05 3.18634e+04 -9.36853e+04 Temperature Pressure (bar) Constr. rmsd 3.04789e+02 8.87522e+01 2.10672e-04 DD step 3950999 load imb.: force 21.8% Step Time Lambda 3951000 79020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06974e+03 1.21537e+04 3.78397e+01 5.09174e+01 -9.11935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41352e+04 -1.52094e+04 -1.25226e+05 3.18066e+04 -9.34193e+04 Temperature Pressure (bar) Constr. rmsd 3.04246e+02 -8.22273e+01 1.97836e-04 DD step 3951499 load imb.: force 18.9% Step Time Lambda 3951500 79030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82481e+03 1.22964e+04 2.82886e+01 7.80723e+01 -9.08941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50695e+04 -1.52847e+04 -1.26021e+05 3.11408e+04 -9.48801e+04 Temperature Pressure (bar) Constr. rmsd 2.97877e+02 -7.54071e+01 2.00200e-04 DD step 3951999 load imb.: force 19.9% Step Time Lambda 3952000 79040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96760e+03 1.22052e+04 2.53114e+01 4.90598e+01 -9.14030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50290e+04 -1.52499e+04 -1.26435e+05 3.10988e+04 -9.53359e+04 Temperature Pressure (bar) Constr. rmsd 2.97475e+02 -1.56343e+01 1.94786e-04 DD step 3952499 load imb.: force 17.6% Step Time Lambda 3952500 79050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14290e+03 1.24264e+04 2.36767e+01 8.27930e+01 -9.14042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54076e+04 -1.55325e+04 -1.26669e+05 3.12111e+04 -9.54574e+04 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 -4.24310e+01 1.91774e-04 DD step 3952999 load imb.: force 22.2% Step Time Lambda 3953000 79060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25990e+03 1.24599e+04 2.12977e+01 7.29304e+01 -9.09865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49544e+04 -1.54656e+04 -1.25593e+05 3.12399e+04 -9.43526e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 -5.90411e+01 1.94455e-04 DD step 3953499 load imb.: force 19.3% Step Time Lambda 3953500 79070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06378e+03 1.22211e+04 4.18838e+01 4.97743e+01 -9.12051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52207e+04 -1.52537e+04 -1.26303e+05 3.15203e+04 -9.47826e+04 Temperature Pressure (bar) Constr. rmsd 3.01507e+02 -5.75806e+00 1.91854e-04 DD step 3953999 load imb.: force 21.0% Step Time Lambda 3954000 79080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85556e+03 1.21314e+04 3.27545e+01 6.42118e+01 -9.16959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44372e+04 -1.51309e+04 -1.26180e+05 3.17788e+04 -9.44014e+04 Temperature Pressure (bar) Constr. rmsd 3.03979e+02 3.07140e+01 1.94713e-04 DD step 3954499 load imb.: force 19.3% Step Time Lambda 3954500 79090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01889e+03 1.23439e+04 4.55039e+01 7.22394e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50023e+04 -1.52197e+04 -1.25820e+05 3.13027e+04 -9.45173e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 1.71382e+01 1.88979e-04 DD step 3954999 load imb.: force 20.3% Step Time Lambda 3955000 79100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05874e+03 1.20832e+04 1.93902e+01 6.93454e+01 -9.10064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48373e+04 -1.53192e+04 -1.25932e+05 3.16064e+04 -9.43258e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 -1.06377e+01 1.97476e-04 DD step 3955499 load imb.: force 24.2% Step Time Lambda 3955500 79110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90260e+03 1.22883e+04 2.22299e+01 7.07048e+01 -9.09011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50950e+04 -1.51252e+04 -1.25838e+05 3.12895e+04 -9.45481e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 4.25356e+01 2.02621e-04 DD step 3955999 load imb.: force 19.6% Step Time Lambda 3956000 79120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00919e+03 1.24557e+04 1.98493e+01 7.10057e+01 -9.10383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50133e+04 -1.53311e+04 -1.25827e+05 3.13649e+04 -9.44621e+04 Temperature Pressure (bar) Constr. rmsd 3.00020e+02 -2.87781e+01 1.89345e-04 DD step 3956499 load imb.: force 21.5% Step Time Lambda 3956500 79130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98364e+03 1.23947e+04 2.99062e+01 5.69891e+01 -9.14605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45893e+04 -1.52519e+04 -1.25836e+05 3.19054e+04 -9.39311e+04 Temperature Pressure (bar) Constr. rmsd 3.05191e+02 -1.01801e+02 2.04702e-04 DD step 3956999 load imb.: force 22.1% Step Time Lambda 3957000 79140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99957e+03 1.21361e+04 4.25164e+01 9.45153e+01 -9.12390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44292e+04 -1.51924e+04 -1.25588e+05 3.13077e+04 -9.42802e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 4.53669e+01 1.96212e-04 DD step 3957499 load imb.: force 20.2% Step Time Lambda 3957500 79150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06676e+03 1.22244e+04 2.63699e+01 5.89621e+01 -9.11472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50685e+04 -1.52991e+04 -1.26138e+05 3.10156e+04 -9.51227e+04 Temperature Pressure (bar) Constr. rmsd 2.96680e+02 1.46361e+01 2.04875e-04 DD step 3957999 load imb.: force 18.3% Step Time Lambda 3958000 79160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00284e+03 1.22008e+04 3.03465e+01 6.04679e+01 -9.10958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47714e+04 -1.52170e+04 -1.25790e+05 3.16290e+04 -9.41608e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 4.96266e+01 1.99041e-04 DD step 3958499 load imb.: force 19.8% Step Time Lambda 3958500 79170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08682e+03 1.23854e+04 2.65145e+01 7.38941e+01 -9.14450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46690e+04 -1.53238e+04 -1.25865e+05 3.15420e+04 -9.43232e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 1.64344e+01 2.05425e-04 DD step 3958999 load imb.: force 19.4% Step Time Lambda 3959000 79180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92602e+03 1.24651e+04 3.69025e+01 4.97502e+01 -9.08449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51052e+04 -1.52051e+04 -1.25677e+05 3.14274e+04 -9.42500e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 7.21877e+01 1.92450e-04 DD step 3959499 load imb.: force 19.2% Step Time Lambda 3959500 79190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09603e+03 1.21431e+04 3.40286e+01 6.26839e+01 -9.11382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47098e+04 -1.53185e+04 -1.25831e+05 3.18175e+04 -9.40132e+04 Temperature Pressure (bar) Constr. rmsd 3.04350e+02 3.62115e+01 1.98054e-04 DD step 3959999 load imb.: force 19.0% Step Time Lambda 3960000 79200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17631e+03 1.25468e+04 3.32412e+01 5.41352e+01 -9.06616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55993e+04 -1.53645e+04 -1.25815e+05 3.17199e+04 -9.40951e+04 Temperature Pressure (bar) Constr. rmsd 3.03416e+02 9.93910e+01 1.94799e-04 DD step 3960499 load imb.: force 18.4% Step Time Lambda 3960500 79210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90447e+03 1.22321e+04 4.37487e+01 5.89425e+01 -9.14000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48663e+04 -1.51105e+04 -1.26138e+05 3.09715e+04 -9.51660e+04 Temperature Pressure (bar) Constr. rmsd 2.96258e+02 -8.59847e+01 2.07648e-04 DD step 3960999 load imb.: force 17.7% Step Time Lambda 3961000 79220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08213e+03 1.21952e+04 2.70180e+01 5.22091e+01 -9.19679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49984e+04 -1.52743e+04 -1.26884e+05 3.12598e+04 -9.56241e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 -7.59649e+00 1.96658e-04 DD step 3961499 load imb.: force 17.0% Step Time Lambda 3961500 79230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10204e+03 1.26211e+04 3.28318e+01 4.45871e+01 -9.09749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52301e+04 -1.54818e+04 -1.25886e+05 3.14304e+04 -9.44559e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 2.55324e+01 1.98233e-04 DD step 3961999 load imb.: force 17.0% Step Time Lambda 3962000 79240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06589e+03 1.21375e+04 3.23053e+01 5.33460e+01 -9.13099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46661e+04 -1.52513e+04 -1.25938e+05 3.12102e+04 -9.47280e+04 Temperature Pressure (bar) Constr. rmsd 2.98541e+02 -6.72425e+01 1.95218e-04 DD step 3962499 load imb.: force 17.4% Step Time Lambda 3962500 79250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18369e+03 1.23886e+04 2.43375e+01 7.60007e+01 -9.02983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54998e+04 -1.54157e+04 -1.25541e+05 3.16066e+04 -9.39346e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 7.42683e+01 2.03424e-04 DD step 3962999 load imb.: force 19.0% Step Time Lambda 3963000 79260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28594e+03 1.21583e+04 1.96696e+01 6.14417e+01 -9.15529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50732e+04 -1.53515e+04 -1.26452e+05 3.14840e+04 -9.49683e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 4.80665e+01 2.00482e-04 DD step 3963499 load imb.: force 20.8% Step Time Lambda 3963500 79270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14006e+03 1.22767e+04 2.08035e+01 6.62906e+01 -9.12220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49233e+04 -1.53387e+04 -1.25980e+05 3.19404e+04 -9.40397e+04 Temperature Pressure (bar) Constr. rmsd 3.05525e+02 -1.45595e+01 1.88075e-04 DD step 3963999 load imb.: force 18.8% Step Time Lambda 3964000 79280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03158e+03 1.20655e+04 3.53646e+01 5.92270e+01 -9.12250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48951e+04 -1.52435e+04 -1.26172e+05 3.11527e+04 -9.50193e+04 Temperature Pressure (bar) Constr. rmsd 2.97991e+02 -4.19716e+01 1.88764e-04 DD step 3964499 load imb.: force 19.6% Step Time Lambda 3964500 79290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20308e+03 1.23574e+04 2.93889e+01 6.25627e+01 -9.15553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50137e+04 -1.53222e+04 -1.26239e+05 3.14712e+04 -9.47676e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 -1.74728e+01 1.94954e-04 DD step 3964999 load imb.: force 20.2% Step Time Lambda 3965000 79300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95511e+03 1.22073e+04 2.63986e+01 7.81909e+01 -9.11256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42669e+04 -1.51348e+04 -1.25260e+05 3.09625e+04 -9.42978e+04 Temperature Pressure (bar) Constr. rmsd 2.96172e+02 -3.10788e+01 1.81675e-04 DD step 3965499 load imb.: force 20.5% Step Time Lambda 3965500 79310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06834e+03 1.21514e+04 2.16481e+01 5.74994e+01 -9.09547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47545e+04 -1.53116e+04 -1.25722e+05 3.20330e+04 -9.36888e+04 Temperature Pressure (bar) Constr. rmsd 3.06412e+02 -1.71489e+01 2.09045e-04 DD step 3965999 load imb.: force 18.2% Step Time Lambda 3966000 79320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11740e+03 1.21372e+04 4.40889e+01 6.38299e+01 -9.10279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41104e+04 -1.51338e+04 -1.24910e+05 3.12639e+04 -9.36457e+04 Temperature Pressure (bar) Constr. rmsd 2.99055e+02 -8.48282e+01 1.99984e-04 DD step 3966499 load imb.: force 21.2% Step Time Lambda 3966500 79330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18153e+03 1.21593e+04 2.79961e+01 4.21214e+01 -9.11947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49018e+04 -1.53204e+04 -1.26006e+05 3.16215e+04 -9.43844e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 6.71689e+01 1.90827e-04 DD step 3966999 load imb.: force 20.6% Step Time Lambda 3967000 79340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99235e+03 1.23243e+04 2.67087e+01 5.90655e+01 -9.13195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43155e+04 -1.52814e+04 -1.25514e+05 3.14936e+04 -9.40202e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 9.65202e+01 1.92413e-04 DD step 3967499 load imb.: force 20.3% Step Time Lambda 3967500 79350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02313e+03 1.22302e+04 2.96205e+01 4.94822e+01 -9.14866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43213e+04 -1.51689e+04 -1.25644e+05 3.17359e+04 -9.39085e+04 Temperature Pressure (bar) Constr. rmsd 3.03570e+02 2.56517e+01 2.07714e-04 DD step 3967999 load imb.: force 19.9% Step Time Lambda 3968000 79360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14496e+03 1.23827e+04 3.03955e+01 5.73980e+01 -9.05729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54214e+04 -1.53516e+04 -1.25730e+05 3.07535e+04 -9.49770e+04 Temperature Pressure (bar) Constr. rmsd 2.94172e+02 -5.49214e+01 1.89991e-04 DD step 3968499 load imb.: force 20.8% Step Time Lambda 3968500 79370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15715e+03 1.22388e+04 4.99216e+01 8.21329e+01 -9.17119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49191e+04 -1.52868e+04 -1.26390e+05 3.16159e+04 -9.47739e+04 Temperature Pressure (bar) Constr. rmsd 3.02422e+02 8.35482e+00 1.98138e-04 DD step 3968999 load imb.: force 19.5% Step Time Lambda 3969000 79380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99028e+03 1.22639e+04 3.52082e+01 7.21137e+01 -9.12126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52213e+04 -1.52665e+04 -1.26339e+05 3.14719e+04 -9.48670e+04 Temperature Pressure (bar) Constr. rmsd 3.01044e+02 5.34470e+01 2.09772e-04 DD step 3969499 load imb.: force 17.4% Step Time Lambda 3969500 79390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01829e+03 1.22893e+04 3.57694e+01 7.05602e+01 -9.12809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52689e+04 -1.52231e+04 -1.26359e+05 3.12998e+04 -9.50593e+04 Temperature Pressure (bar) Constr. rmsd 2.99397e+02 -2.92347e+01 2.03303e-04 DD step 3969999 load imb.: force 19.7% Step Time Lambda 3970000 79400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10432e+03 1.21600e+04 1.55303e+01 4.07018e+01 -9.13790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41413e+04 -1.51840e+04 -1.25384e+05 3.16535e+04 -9.37303e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 6.54851e+01 2.01967e-04 DD step 3970499 load imb.: force 20.1% Step Time Lambda 3970500 79410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96453e+03 1.23261e+04 3.33881e+01 6.58098e+01 -9.15600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49948e+04 -1.52644e+04 -1.26429e+05 3.16348e+04 -9.47946e+04 Temperature Pressure (bar) Constr. rmsd 3.02602e+02 -5.77901e+01 1.88232e-04 DD step 3970999 load imb.: force 16.5% Step Time Lambda 3971000 79420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19527e+03 1.23407e+04 1.95952e+01 5.43848e+01 -9.14037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53279e+04 -1.53449e+04 -1.26467e+05 3.13418e+04 -9.51248e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 8.58598e+00 1.95700e-04 DD step 3971499 load imb.: force 20.3% Step Time Lambda 3971500 79430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00888e+03 1.23293e+04 4.37664e+01 5.89942e+01 -9.07374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52103e+04 -1.52755e+04 -1.25782e+05 3.14503e+04 -9.43320e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 6.95552e+01 2.15990e-04 DD step 3971999 load imb.: force 17.5% Step Time Lambda 3972000 79440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92968e+03 1.21474e+04 4.65954e+01 5.66191e+01 -9.05373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42517e+04 -1.52965e+04 -1.24905e+05 3.12545e+04 -9.36506e+04 Temperature Pressure (bar) Constr. rmsd 2.98964e+02 -5.31494e+01 1.90034e-04 DD step 3972499 load imb.: force 23.3% Step Time Lambda 3972500 79450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89559e+03 1.25161e+04 3.31065e+01 7.39840e+01 -9.10442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54749e+04 -1.54340e+04 -1.26434e+05 3.09613e+04 -9.54731e+04 Temperature Pressure (bar) Constr. rmsd 2.96160e+02 -1.74184e+01 1.95058e-04 DD step 3972999 load imb.: force 19.6% Step Time Lambda 3973000 79460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05090e+03 1.23031e+04 3.46581e+01 6.04070e+01 -9.14671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50599e+04 -1.52144e+04 -1.26292e+05 3.13191e+04 -9.49731e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 9.49374e+00 1.90659e-04 DD step 3973499 load imb.: force 20.1% Step Time Lambda 3973500 79470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05232e+03 1.26276e+04 2.17711e+01 5.26778e+01 -9.09635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49992e+04 -1.53709e+04 -1.25579e+05 3.11701e+04 -9.44091e+04 Temperature Pressure (bar) Constr. rmsd 2.98158e+02 5.39718e+01 1.98523e-04 DD step 3973999 load imb.: force 19.8% Step Time Lambda 3974000 79480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19129e+03 1.22474e+04 3.43318e+01 5.84597e+01 -9.14691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49427e+04 -1.52302e+04 -1.26111e+05 3.12917e+04 -9.48189e+04 Temperature Pressure (bar) Constr. rmsd 2.99320e+02 -1.39833e+00 1.99476e-04 DD step 3974499 load imb.: force 17.3% Step Time Lambda 3974500 79490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00871e+03 1.20467e+04 3.44355e+01 5.96074e+01 -9.11467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42880e+04 -1.51945e+04 -1.25480e+05 3.14463e+04 -9.40335e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 2.73879e+01 2.03481e-04 DD step 3974999 load imb.: force 18.2% Step Time Lambda 3975000 79500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02445e+03 1.23453e+04 3.20223e+01 6.34793e+01 -9.13073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42007e+04 -1.52478e+04 -1.25291e+05 3.13265e+04 -9.39641e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 -2.60031e+01 2.07080e-04 DD step 3975499 load imb.: force 19.1% Step Time Lambda 3975500 79510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12936e+03 1.24213e+04 2.29165e+01 7.79160e+01 -9.13094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52857e+04 -1.53787e+04 -1.26322e+05 3.12411e+04 -9.50812e+04 Temperature Pressure (bar) Constr. rmsd 2.98836e+02 8.11642e+00 2.03625e-04 DD step 3975999 load imb.: force 18.6% Step Time Lambda 3976000 79520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07124e+03 1.23316e+04 2.81702e+01 5.47672e+01 -9.12084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51392e+04 -1.53605e+04 -1.26222e+05 3.12426e+04 -9.49798e+04 Temperature Pressure (bar) Constr. rmsd 2.98850e+02 1.62943e+01 1.97749e-04 DD step 3976499 load imb.: force 18.9% Step Time Lambda 3976500 79530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05170e+03 1.22337e+04 3.65391e+01 6.34151e+01 -9.09744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49317e+04 -1.53456e+04 -1.25866e+05 3.09510e+04 -9.49154e+04 Temperature Pressure (bar) Constr. rmsd 2.96062e+02 -1.04759e+01 1.88700e-04 DD step 3976999 load imb.: force 19.3% Step Time Lambda 3977000 79540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22694e+03 1.23040e+04 3.88461e+01 4.83009e+01 -9.11667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49321e+04 -1.53471e+04 -1.25828e+05 3.15578e+04 -9.42700e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 -1.47964e+01 1.98051e-04 DD step 3977499 load imb.: force 17.2% Step Time Lambda 3977500 79550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25773e+03 1.23537e+04 1.82773e+01 6.77934e+01 -9.08120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50140e+04 -1.54548e+04 -1.25583e+05 3.17804e+04 -9.38030e+04 Temperature Pressure (bar) Constr. rmsd 3.03995e+02 -1.23958e+01 2.08858e-04 DD step 3977999 load imb.: force 18.5% Step Time Lambda 3978000 79560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07744e+03 1.21951e+04 2.63008e+01 5.43534e+01 -9.14488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46461e+04 -1.53204e+04 -1.26062e+05 3.19107e+04 -9.41514e+04 Temperature Pressure (bar) Constr. rmsd 3.05241e+02 5.30078e+01 1.89801e-04 DD step 3978499 load imb.: force 17.5% Step Time Lambda 3978500 79570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97150e+03 1.22504e+04 2.43868e+01 9.96009e+01 -9.11767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52736e+04 -1.53270e+04 -1.26431e+05 3.13184e+04 -9.51130e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 -2.18622e+01 1.98672e-04 DD step 3978999 load imb.: force 21.3% Step Time Lambda 3979000 79580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13122e+03 1.20460e+04 2.15232e+01 8.86657e+01 -9.06163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46557e+04 -1.51829e+04 -1.25167e+05 3.12630e+04 -9.39044e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 1.96091e+01 1.96034e-04 DD step 3979499 load imb.: force 18.8% Step Time Lambda 3979500 79590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19550e+03 1.20612e+04 4.13291e+01 7.31674e+01 -9.12246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41924e+04 -1.51897e+04 -1.25235e+05 3.18861e+04 -9.33494e+04 Temperature Pressure (bar) Constr. rmsd 3.05006e+02 -2.31226e+01 1.98876e-04 DD step 3979999 load imb.: force 18.2% Step Time Lambda 3980000 79600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12765e+03 1.20986e+04 4.73412e+01 5.49266e+01 -9.10609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40496e+04 -1.51310e+04 -1.24913e+05 3.13302e+04 -9.35827e+04 Temperature Pressure (bar) Constr. rmsd 2.99689e+02 2.58760e+01 2.11059e-04 DD step 3980499 load imb.: force 20.5% Step Time Lambda 3980500 79610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07143e+03 1.25166e+04 3.17018e+01 1.00609e+02 -9.08500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54522e+04 -1.53357e+04 -1.25918e+05 3.12315e+04 -9.46860e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 1.08799e+02 1.98755e-04 DD step 3980999 load imb.: force 20.6% Step Time Lambda 3981000 79620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04686e+03 1.22084e+04 3.19348e+01 6.08050e+01 -9.16973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40129e+04 -1.52077e+04 -1.25570e+05 3.15703e+04 -9.39996e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 -1.06284e+02 1.98663e-04 DD step 3981499 load imb.: force 19.3% Step Time Lambda 3981500 79630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07111e+03 1.21770e+04 2.56682e+01 8.33868e+01 -9.11048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41283e+04 -1.51676e+04 -1.25044e+05 3.12250e+04 -9.38185e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 -1.50292e+01 2.15738e-04 DD step 3981999 load imb.: force 21.7% Step Time Lambda 3982000 79640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06205e+03 1.23962e+04 4.27580e+01 5.68867e+01 -9.05576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48034e+04 -1.51699e+04 -1.24973e+05 3.19110e+04 -9.30621e+04 Temperature Pressure (bar) Constr. rmsd 3.05244e+02 6.32088e+01 1.99783e-04 DD step 3982499 load imb.: force 18.9% Step Time Lambda 3982500 79650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12940e+03 1.20893e+04 2.26102e+01 7.53625e+01 -9.17530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46359e+04 -1.51916e+04 -1.26264e+05 3.13229e+04 -9.49410e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 -4.00311e+00 1.90763e-04 DD step 3982999 load imb.: force 16.4% Step Time Lambda 3983000 79660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08104e+03 1.21535e+04 3.28187e+01 6.39212e+01 -9.11002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49641e+04 -1.50961e+04 -1.25829e+05 3.15866e+04 -9.42426e+04 Temperature Pressure (bar) Constr. rmsd 3.02141e+02 -7.42708e+00 1.87641e-04 DD step 3983499 load imb.: force 21.4% Step Time Lambda 3983500 79670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15776e+03 1.22737e+04 2.58324e+01 5.52408e+01 -9.09361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50148e+04 -1.52994e+04 -1.25738e+05 3.13076e+04 -9.44302e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 4.06287e+01 1.90029e-04 DD step 3983999 load imb.: force 18.0% Step Time Lambda 3984000 79680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12448e+03 1.22554e+04 2.68983e+01 5.41079e+01 -9.09865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51754e+04 -1.52395e+04 -1.25940e+05 3.20711e+04 -9.38694e+04 Temperature Pressure (bar) Constr. rmsd 3.06776e+02 -1.05207e+02 1.96648e-04 DD step 3984499 load imb.: force 20.7% Step Time Lambda 3984500 79690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23535e+03 1.23373e+04 3.21815e+01 5.50012e+01 -9.06410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52773e+04 -1.53456e+04 -1.25604e+05 3.11767e+04 -9.44273e+04 Temperature Pressure (bar) Constr. rmsd 2.98220e+02 6.81799e+01 1.93541e-04 DD step 3984999 load imb.: force 17.8% Step Time Lambda 3985000 79700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20918e+03 1.22576e+04 3.39472e+01 7.58477e+01 -9.10160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53314e+04 -1.53151e+04 -1.26086e+05 3.12255e+04 -9.48604e+04 Temperature Pressure (bar) Constr. rmsd 2.98687e+02 -4.26589e+01 1.87117e-04 DD step 3985499 load imb.: force 18.6% Step Time Lambda 3985500 79710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18079e+03 1.25172e+04 3.60207e+01 6.48896e+01 -9.12605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53184e+04 -1.54927e+04 -1.26273e+05 3.10365e+04 -9.52362e+04 Temperature Pressure (bar) Constr. rmsd 2.96879e+02 -7.49445e+01 1.97524e-04 DD step 3985999 load imb.: force 19.4% Step Time Lambda 3986000 79720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01980e+03 1.24890e+04 2.08060e+01 4.17858e+01 -9.13359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50277e+04 -1.53654e+04 -1.26158e+05 3.14877e+04 -9.46699e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 8.13963e+01 1.85246e-04 DD step 3986499 load imb.: force 21.8% Step Time Lambda 3986500 79730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00359e+03 1.21435e+04 2.09451e+01 6.50819e+01 -9.12214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44769e+04 -1.51631e+04 -1.25628e+05 3.10398e+04 -9.45885e+04 Temperature Pressure (bar) Constr. rmsd 2.96911e+02 7.32112e+00 1.99846e-04 DD step 3986999 load imb.: force 17.9% Step Time Lambda 3987000 79740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04400e+03 1.22872e+04 2.24502e+01 6.65007e+01 -9.13358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46120e+04 -1.51672e+04 -1.25695e+05 3.15980e+04 -9.40968e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 4.00620e+01 2.15490e-04 DD step 3987499 load imb.: force 18.0% Step Time Lambda 3987500 79750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18652e+03 1.20936e+04 3.24986e+01 5.49540e+01 -9.11569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44828e+04 -1.52563e+04 -1.25528e+05 3.08311e+04 -9.46972e+04 Temperature Pressure (bar) Constr. rmsd 2.94915e+02 -3.28550e+01 1.85840e-04 DD step 3987999 load imb.: force 18.4% Step Time Lambda 3988000 79760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19161e+03 1.24889e+04 2.21272e+01 4.62974e+01 -9.13782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46912e+04 -1.54116e+04 -1.25732e+05 3.14060e+04 -9.43260e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 -6.38790e+00 2.07194e-04 DD step 3988499 load imb.: force 17.2% Step Time Lambda 3988500 79770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97743e+03 1.21844e+04 2.81618e+01 6.13851e+01 -9.10929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51047e+04 -1.51588e+04 -1.26105e+05 3.10067e+04 -9.50982e+04 Temperature Pressure (bar) Constr. rmsd 2.96595e+02 6.58372e+01 2.00805e-04 DD step 3988999 load imb.: force 19.2% Step Time Lambda 3989000 79780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23213e+03 1.21681e+04 2.35459e+01 6.07201e+01 -9.11414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43932e+04 -1.53627e+04 -1.25413e+05 3.14868e+04 -9.39260e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 7.98390e+00 1.80982e-04 DD step 3989499 load imb.: force 19.4% Step Time Lambda 3989500 79790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12052e+03 1.24537e+04 3.62577e+01 5.69785e+01 -9.11521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55893e+04 -1.54691e+04 -1.26543e+05 3.15155e+04 -9.50275e+04 Temperature Pressure (bar) Constr. rmsd 3.01461e+02 5.87634e+01 2.02028e-04 DD step 3989999 load imb.: force 18.2% Step Time Lambda 3990000 79800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05112e+03 1.22753e+04 2.57896e+01 5.54317e+01 -9.09327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50428e+04 -1.53004e+04 -1.25868e+05 3.14425e+04 -9.44258e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 2.05285e-01 1.88102e-04 DD step 3990499 load imb.: force 19.5% Step Time Lambda 3990500 79810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14595e+03 1.23067e+04 2.87092e+01 8.75380e+01 -9.08329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.53100e+04 -1.25344e+05 3.19031e+04 -9.34411e+04 Temperature Pressure (bar) Constr. rmsd 3.05169e+02 -6.20849e+01 1.91067e-04 DD step 3990999 load imb.: force 20.6% Step Time Lambda 3991000 79820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97604e+03 1.23196e+04 3.26842e+01 9.33429e+01 -9.09540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46718e+04 -1.52470e+04 -1.25451e+05 3.20842e+04 -9.33670e+04 Temperature Pressure (bar) Constr. rmsd 3.06901e+02 -8.44054e+01 1.88845e-04 DD step 3991499 load imb.: force 19.6% Step Time Lambda 3991500 79830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05232e+03 1.20787e+04 2.94124e+01 7.10093e+01 -9.13136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46407e+04 -1.52270e+04 -1.25950e+05 3.16486e+04 -9.43013e+04 Temperature Pressure (bar) Constr. rmsd 3.02734e+02 5.72438e+01 1.95739e-04 DD step 3991999 load imb.: force 19.5% Step Time Lambda 3992000 79840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98520e+03 1.22575e+04 3.03392e+01 5.56831e+01 -9.07274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50283e+04 -1.54976e+04 -1.25924e+05 3.13103e+04 -9.46142e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 2.54433e+01 1.90075e-04 DD step 3992499 load imb.: force 16.5% Step Time Lambda 3992500 79850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94604e+03 1.23098e+04 2.27964e+01 4.68490e+01 -9.14124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46644e+04 -1.53252e+04 -1.26077e+05 3.16736e+04 -9.44030e+04 Temperature Pressure (bar) Constr. rmsd 3.02973e+02 2.06863e+01 2.08683e-04 DD step 3992999 load imb.: force 17.8% Step Time Lambda 3993000 79860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99434e+03 1.21875e+04 3.03964e+01 6.96200e+01 -9.07947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50208e+04 -1.51217e+04 -1.25655e+05 3.16065e+04 -9.40489e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 6.53754e+01 2.00873e-04 DD step 3993499 load imb.: force 19.9% Step Time Lambda 3993500 79870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03097e+03 1.25484e+04 3.21902e+01 6.41296e+01 -9.17746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52412e+04 -1.53656e+04 -1.26706e+05 3.10563e+04 -9.56494e+04 Temperature Pressure (bar) Constr. rmsd 2.97069e+02 -2.35883e+01 1.93465e-04 DD step 3993999 load imb.: force 17.1% Step Time Lambda 3994000 79880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08267e+03 1.21895e+04 3.65025e+01 5.31549e+01 -9.17308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44565e+04 -1.52191e+04 -1.26045e+05 3.15541e+04 -9.44905e+04 Temperature Pressure (bar) Constr. rmsd 3.01831e+02 2.53231e+01 2.06171e-04 DD step 3994499 load imb.: force 18.5% Step Time Lambda 3994500 79890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09215e+03 1.25065e+04 3.06104e+01 7.09295e+01 -9.12852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55678e+04 -1.54744e+04 -1.26627e+05 3.16064e+04 -9.50208e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 -2.03485e+01 2.04758e-04 DD step 3994999 load imb.: force 18.8% Step Time Lambda 3995000 79900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08322e+03 1.20862e+04 1.97397e+01 6.42022e+01 -9.08871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44961e+04 -1.52381e+04 -1.25368e+05 3.12643e+04 -9.41036e+04 Temperature Pressure (bar) Constr. rmsd 2.99059e+02 -4.21491e+01 1.94096e-04 DD step 3995499 load imb.: force 19.6% Step Time Lambda 3995500 79910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98347e+03 1.24050e+04 3.04896e+01 8.05751e+01 -9.13502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51268e+04 -1.52948e+04 -1.26272e+05 3.19007e+04 -9.43716e+04 Temperature Pressure (bar) Constr. rmsd 3.05146e+02 -4.21443e+01 2.06367e-04 DD step 3995999 load imb.: force 18.0% Step Time Lambda 3996000 79920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88750e+03 1.23938e+04 3.89052e+01 6.50289e+01 -9.10422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51257e+04 -1.53688e+04 -1.26151e+05 3.18002e+04 -9.43512e+04 Temperature Pressure (bar) Constr. rmsd 3.04184e+02 -1.26767e+01 2.04188e-04 DD step 3996499 load imb.: force 18.9% Step Time Lambda 3996500 79930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01220e+03 1.21359e+04 2.13886e+01 8.83835e+01 -9.11307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43629e+04 -1.51726e+04 -1.25408e+05 3.10517e+04 -9.43566e+04 Temperature Pressure (bar) Constr. rmsd 2.97025e+02 2.95374e+01 1.83651e-04 DD step 3996999 load imb.: force 19.7% Step Time Lambda 3997000 79940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01377e+03 1.22733e+04 2.27492e+01 4.20390e+01 -9.08391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50496e+04 -1.52573e+04 -1.25794e+05 3.11332e+04 -9.46608e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 8.45397e+01 2.05980e-04 DD step 3997499 load imb.: force 20.4% Step Time Lambda 3997500 79950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03967e+03 1.22030e+04 3.51304e+01 6.03197e+01 -9.09170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48301e+04 -1.53512e+04 -1.25760e+05 3.12157e+04 -9.45444e+04 Temperature Pressure (bar) Constr. rmsd 2.98594e+02 3.49543e+01 1.97877e-04 DD step 3997999 load imb.: force 18.4% Step Time Lambda 3998000 79960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02760e+03 1.21493e+04 3.65704e+01 7.64089e+01 -9.12650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46434e+04 -1.51712e+04 -1.25790e+05 3.15382e+04 -9.42514e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 -6.13549e+01 1.97091e-04 DD step 3998499 load imb.: force 16.6% Step Time Lambda 3998500 79970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19565e+03 1.22840e+04 3.00207e+01 7.27579e+01 -9.10527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49677e+04 -1.52682e+04 -1.25706e+05 3.16985e+04 -9.40076e+04 Temperature Pressure (bar) Constr. rmsd 3.03212e+02 7.51033e+01 1.96903e-04 DD step 3998999 load imb.: force 20.5% Step Time Lambda 3999000 79980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88967e+03 1.24425e+04 2.70253e+01 6.13667e+01 -9.09868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52694e+04 -1.52597e+04 -1.26095e+05 3.11029e+04 -9.49924e+04 Temperature Pressure (bar) Constr. rmsd 2.97514e+02 3.20873e+01 1.99502e-04 DD step 3999499 load imb.: force 17.4% Step Time Lambda 3999500 79990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02056e+03 1.22737e+04 3.17754e+01 6.27951e+01 -9.17178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50749e+04 -1.51887e+04 -1.26593e+05 3.09956e+04 -9.55969e+04 Temperature Pressure (bar) Constr. rmsd 2.96488e+02 -9.05579e+01 1.94055e-04 DD step 3999999 load imb.: force 16.6% Step Time Lambda 4000000 80000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97629e+03 1.21228e+04 4.76038e+01 4.98781e+01 -9.11632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49363e+04 -1.52244e+04 -1.26127e+05 3.08974e+04 -9.52298e+04 Temperature Pressure (bar) Constr. rmsd 2.95549e+02 -3.82652e+00 1.95189e-04 DD step 4000499 load imb.: force 17.3% Step Time Lambda 4000500 80010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23758e+03 1.23982e+04 1.67150e+01 3.80073e+01 -9.12532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44759e+04 -1.53539e+04 -1.25393e+05 3.15856e+04 -9.38069e+04 Temperature Pressure (bar) Constr. rmsd 3.02132e+02 1.83541e+01 1.94902e-04 DD step 4000999 load imb.: force 16.9% Step Time Lambda 4001000 80020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93299e+03 1.22676e+04 4.16837e+01 5.43841e+01 -9.10376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51161e+04 -1.51716e+04 -1.26029e+05 3.15428e+04 -9.44859e+04 Temperature Pressure (bar) Constr. rmsd 3.01722e+02 -3.02712e+01 2.11544e-04 DD step 4001499 load imb.: force 24.8% Step Time Lambda 4001500 80030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90071e+03 1.20711e+04 3.38114e+01 7.71812e+01 -9.14634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44407e+04 -1.52077e+04 -1.26029e+05 3.10203e+04 -9.50086e+04 Temperature Pressure (bar) Constr. rmsd 2.96724e+02 -5.29039e+01 1.88035e-04 DD step 4001999 load imb.: force 17.9% Step Time Lambda 4002000 80040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10620e+03 1.23661e+04 3.61023e+01 8.49848e+01 -9.15574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47596e+04 -1.54060e+04 -1.26130e+05 3.08519e+04 -9.52776e+04 Temperature Pressure (bar) Constr. rmsd 2.95114e+02 -4.92376e+01 1.84177e-04 DD step 4002499 load imb.: force 18.6% Step Time Lambda 4002500 80050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19283e+03 1.22482e+04 1.68751e+01 6.76486e+01 -9.07580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48377e+04 -1.53784e+04 -1.25449e+05 3.14340e+04 -9.40145e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 9.88990e+01 1.92064e-04 DD step 4002999 load imb.: force 16.9% Step Time Lambda 4003000 80060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84346e+03 1.21295e+04 1.83680e+01 7.63228e+01 -9.08044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48746e+04 -1.51840e+04 -1.25795e+05 3.09823e+04 -9.48130e+04 Temperature Pressure (bar) Constr. rmsd 2.96361e+02 1.42639e+02 1.84346e-04 DD step 4003499 load imb.: force 17.8% Step Time Lambda 4003500 80070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19855e+03 1.23066e+04 3.70147e+01 8.02373e+01 -9.13111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51861e+04 -1.52833e+04 -1.26158e+05 3.08644e+04 -9.52937e+04 Temperature Pressure (bar) Constr. rmsd 2.95233e+02 -8.65344e+01 1.95897e-04 DD step 4003999 load imb.: force 18.4% Step Time Lambda 4004000 80080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14432e+03 1.22571e+04 3.46653e+01 4.82232e+01 -9.07657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50422e+04 -1.53302e+04 -1.25654e+05 3.06298e+04 -9.50240e+04 Temperature Pressure (bar) Constr. rmsd 2.92989e+02 5.36327e+01 2.06603e-04 DD step 4004499 load imb.: force 22.0% Step Time Lambda 4004500 80090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83123e+03 1.20572e+04 1.84681e+01 6.16696e+01 -9.12051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41449e+04 -1.50249e+04 -1.25406e+05 3.12800e+04 -9.41262e+04 Temperature Pressure (bar) Constr. rmsd 2.99208e+02 -1.41299e+02 1.89988e-04 DD step 4004999 load imb.: force 16.9% Step Time Lambda 4005000 80100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06981e+03 1.23039e+04 2.22238e+01 5.13735e+01 -9.13850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54116e+04 -1.53345e+04 -1.26684e+05 3.11078e+04 -9.55759e+04 Temperature Pressure (bar) Constr. rmsd 2.97562e+02 2.76880e+01 2.00178e-04 DD step 4005499 load imb.: force 18.7% Step Time Lambda 4005500 80110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08768e+03 1.22381e+04 1.93735e+01 6.63148e+01 -9.15060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47024e+04 -1.52809e+04 -1.26078e+05 3.15227e+04 -9.45550e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 -1.46050e+01 1.90564e-04 DD step 4005999 load imb.: force 18.8% Step Time Lambda 4006000 80120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97890e+03 1.22470e+04 2.06735e+01 7.02667e+01 -9.16241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45073e+04 -1.52436e+04 -1.26058e+05 3.15549e+04 -9.45032e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 -1.46627e+01 2.01389e-04 DD step 4006499 load imb.: force 20.2% Step Time Lambda 4006500 80130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03554e+03 1.20774e+04 4.51845e+01 5.56785e+01 -9.12027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49499e+04 -1.53467e+04 -1.26286e+05 3.10636e+04 -9.52219e+04 Temperature Pressure (bar) Constr. rmsd 2.97139e+02 -6.86163e+01 1.89328e-04 DD step 4006999 load imb.: force 19.6% Step Time Lambda 4007000 80140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09328e+03 1.22364e+04 3.46235e+01 9.86365e+01 -9.15767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44832e+04 -1.52874e+04 -1.25884e+05 3.11044e+04 -9.47799e+04 Temperature Pressure (bar) Constr. rmsd 2.97528e+02 -5.07584e+01 1.94590e-04 DD step 4007499 load imb.: force 21.2% Step Time Lambda 4007500 80150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00129e+03 1.23096e+04 3.26878e+01 4.81851e+01 -9.07029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48313e+04 -1.53491e+04 -1.25492e+05 3.13802e+04 -9.41114e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 -2.34404e+01 2.09618e-04 DD step 4007999 load imb.: force 17.3% Step Time Lambda 4008000 80160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23856e+03 1.24545e+04 4.79098e+01 6.66294e+01 -9.11415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46214e+04 -1.53344e+04 -1.25290e+05 3.11322e+04 -9.41575e+04 Temperature Pressure (bar) Constr. rmsd 2.97795e+02 3.72184e+01 1.89272e-04 DD step 4008499 load imb.: force 20.6% Step Time Lambda 4008500 80170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05279e+03 1.23402e+04 2.74742e+01 6.12054e+01 -9.11051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52125e+04 -1.53783e+04 -1.26214e+05 3.12919e+04 -9.49223e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 2.56831e+01 1.96271e-04 DD step 4008999 load imb.: force 21.5% Step Time Lambda 4009000 80180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11927e+03 1.21750e+04 4.76289e+01 7.61357e+01 -9.12731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41285e+04 -1.51208e+04 -1.25104e+05 3.13366e+04 -9.37677e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 -9.91860e+01 1.95147e-04 DD step 4009499 load imb.: force 16.8% Step Time Lambda 4009500 80190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02963e+03 1.21393e+04 3.15437e+01 7.45084e+01 -9.09752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51663e+04 -1.52320e+04 -1.26098e+05 3.12694e+04 -9.48290e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 -5.09182e+01 1.92310e-04 DD step 4009999 load imb.: force 19.3% Step Time Lambda 4010000 80200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16454e+03 1.23916e+04 3.20631e+01 5.17208e+01 -9.15547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50985e+04 -1.54629e+04 -1.26476e+05 3.14290e+04 -9.50470e+04 Temperature Pressure (bar) Constr. rmsd 3.00634e+02 4.71672e+01 1.95867e-04 DD step 4010499 load imb.: force 19.9% Step Time Lambda 4010500 80210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05675e+03 1.20686e+04 3.50380e+01 5.43677e+01 -9.12653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35995e+04 -1.51440e+04 -1.24794e+05 3.14079e+04 -9.33861e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 -1.34104e+01 1.99211e-04 DD step 4010999 load imb.: force 17.9% Step Time Lambda 4011000 80220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09309e+03 1.22399e+04 4.36229e+01 6.57093e+01 -9.07866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45271e+04 -1.53386e+04 -1.25210e+05 3.14578e+04 -9.37522e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 -9.96467e+00 1.86062e-04 DD step 4011499 load imb.: force 20.1% Step Time Lambda 4011500 80230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15914e+03 1.20913e+04 4.94596e+01 6.86711e+01 -9.11695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46225e+04 -1.51687e+04 -1.25592e+05 3.16619e+04 -9.39302e+04 Temperature Pressure (bar) Constr. rmsd 3.02862e+02 -4.21491e+01 1.76037e-04 DD step 4011999 load imb.: force 18.0% Step Time Lambda 4012000 80240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22580e+03 1.21865e+04 4.30617e+01 6.84373e+01 -9.10973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43629e+04 -1.52650e+04 -1.25201e+05 3.13998e+04 -9.38016e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 1.13047e+02 2.09346e-04 DD step 4012499 load imb.: force 18.1% Step Time Lambda 4012500 80250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06515e+03 1.20998e+04 1.75209e+01 7.37794e+01 -9.15002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43815e+04 -1.51920e+04 -1.25818e+05 3.15673e+04 -9.42502e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 -2.68674e+01 2.08408e-04 DD step 4012999 load imb.: force 17.2% Step Time Lambda 4013000 80260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12535e+03 1.23920e+04 3.54779e+01 6.09542e+01 -9.13468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41378e+04 -1.52924e+04 -1.25163e+05 3.13892e+04 -9.37741e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 1.60743e+01 2.05235e-04 DD step 4013499 load imb.: force 19.7% Step Time Lambda 4013500 80270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00021e+03 1.22690e+04 5.17032e+01 6.17473e+01 -9.13800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50313e+04 -1.53535e+04 -1.26382e+05 3.13087e+04 -9.50733e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 -6.16448e+01 1.93418e-04 DD step 4013999 load imb.: force 17.8% Step Time Lambda 4014000 80280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14015e+03 1.21319e+04 3.88966e+01 3.91673e+01 -9.15410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46077e+04 -1.53278e+04 -1.26126e+05 3.14314e+04 -9.46950e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 7.43918e+01 1.98202e-04 DD step 4014499 load imb.: force 19.0% Step Time Lambda 4014500 80290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06942e+03 1.24765e+04 3.18710e+01 6.53022e+01 -9.08379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53021e+04 -1.54167e+04 -1.25914e+05 3.19628e+04 -9.39508e+04 Temperature Pressure (bar) Constr. rmsd 3.05740e+02 -2.43145e+01 2.05098e-04 DD step 4014999 load imb.: force 19.5% Step Time Lambda 4015000 80300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23939e+03 1.23245e+04 2.54212e+01 6.86774e+01 -9.09525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52300e+04 -1.53366e+04 -1.25861e+05 3.15334e+04 -9.43277e+04 Temperature Pressure (bar) Constr. rmsd 3.01632e+02 -8.92896e+00 1.99246e-04 DD step 4015499 load imb.: force 18.6% Step Time Lambda 4015500 80310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16939e+03 1.24172e+04 3.77044e+01 6.40558e+01 -9.10928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50766e+04 -1.54930e+04 -1.25974e+05 3.17295e+04 -9.42446e+04 Temperature Pressure (bar) Constr. rmsd 3.03508e+02 -1.27471e+01 1.96418e-04 DD step 4015999 load imb.: force 18.1% Step Time Lambda 4016000 80320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04513e+03 1.20568e+04 2.76099e+01 6.00948e+01 -9.07822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42338e+04 -1.52526e+04 -1.25079e+05 3.18185e+04 -9.32604e+04 Temperature Pressure (bar) Constr. rmsd 3.04360e+02 -6.86923e+01 1.75729e-04 DD step 4016499 load imb.: force 21.3% Step Time Lambda 4016500 80330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93909e+03 1.22978e+04 3.08480e+01 5.04243e+01 -9.08531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48609e+04 -1.54398e+04 -1.25836e+05 3.15782e+04 -9.42574e+04 Temperature Pressure (bar) Constr. rmsd 3.02061e+02 -6.17176e+01 1.95239e-04 DD step 4016999 load imb.: force 19.0% Step Time Lambda 4017000 80340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14886e+03 1.22689e+04 2.63677e+01 4.27258e+01 -9.19929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45325e+04 -1.52853e+04 -1.26324e+05 3.11073e+04 -9.52165e+04 Temperature Pressure (bar) Constr. rmsd 2.97557e+02 4.19619e+01 1.86929e-04 DD step 4017499 load imb.: force 18.5% Step Time Lambda 4017500 80350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19321e+03 1.22215e+04 5.16808e+01 6.01289e+01 -9.13102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45281e+04 -1.52867e+04 -1.25598e+05 3.15557e+04 -9.40428e+04 Temperature Pressure (bar) Constr. rmsd 3.01845e+02 4.63580e+01 2.06986e-04 DD step 4017999 load imb.: force 20.9% Step Time Lambda 4018000 80360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19764e+03 1.20481e+04 4.20810e+01 4.95666e+01 -9.09656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48876e+04 -1.52786e+04 -1.25794e+05 3.14928e+04 -9.43015e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 -4.86648e+00 2.04733e-04 DD step 4018499 load imb.: force 16.0% Step Time Lambda 4018500 80370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09069e+03 1.22107e+04 2.98833e+01 5.09529e+01 -9.13088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48615e+04 -1.52023e+04 -1.25990e+05 3.16319e+04 -9.43585e+04 Temperature Pressure (bar) Constr. rmsd 3.02574e+02 2.18530e+00 2.09811e-04 DD step 4018999 load imb.: force 23.8% Step Time Lambda 4019000 80380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07807e+03 1.23773e+04 3.72242e+01 6.41133e+01 -9.10212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51196e+04 -1.53235e+04 -1.25908e+05 3.13134e+04 -9.45942e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 4.67464e+00 1.92871e-04 DD step 4019499 load imb.: force 16.8% Step Time Lambda 4019500 80390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94451e+03 1.22092e+04 2.41836e+01 3.58037e+01 -9.09763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49538e+04 -1.53081e+04 -1.26025e+05 3.11014e+04 -9.49232e+04 Temperature Pressure (bar) Constr. rmsd 2.97500e+02 -1.14827e-01 2.07563e-04 DD step 4019999 load imb.: force 19.5% Step Time Lambda 4020000 80400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91718e+03 1.22798e+04 2.97396e+01 3.54019e+01 -9.19160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47677e+04 -1.51629e+04 -1.26584e+05 3.11784e+04 -9.54060e+04 Temperature Pressure (bar) Constr. rmsd 2.98237e+02 4.86733e+01 1.89054e-04 DD step 4020499 load imb.: force 21.6% Step Time Lambda 4020500 80410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97892e+03 1.21836e+04 2.44305e+01 7.14037e+01 -9.10208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45513e+04 -1.52743e+04 -1.25588e+05 3.16368e+04 -9.39512e+04 Temperature Pressure (bar) Constr. rmsd 3.02622e+02 -6.63269e+01 1.96048e-04 DD step 4020999 load imb.: force 18.1% Step Time Lambda 4021000 80420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00638e+03 1.22015e+04 3.89093e+01 7.42420e+01 -9.06825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47859e+04 -1.52892e+04 -1.25437e+05 3.15269e+04 -9.39097e+04 Temperature Pressure (bar) Constr. rmsd 3.01570e+02 -4.78952e+01 1.94773e-04 DD step 4021499 load imb.: force 21.1% Step Time Lambda 4021500 80430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00766e+03 1.24027e+04 2.97474e+01 5.89989e+01 -9.10136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49144e+04 -1.52279e+04 -1.25657e+05 3.12042e+04 -9.44525e+04 Temperature Pressure (bar) Constr. rmsd 2.98484e+02 7.63889e+01 2.01704e-04 DD step 4021999 load imb.: force 19.2% Step Time Lambda 4022000 80440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07013e+03 1.23706e+04 3.95467e+01 5.63424e+01 -9.14487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50527e+04 -1.54200e+04 -1.26385e+05 3.16080e+04 -9.47768e+04 Temperature Pressure (bar) Constr. rmsd 3.02346e+02 1.78819e+01 2.01727e-04 DD step 4022499 load imb.: force 20.6% Step Time Lambda 4022500 80450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97867e+03 1.23159e+04 3.75886e+01 6.46072e+01 -9.09503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45270e+04 -1.52821e+04 -1.25363e+05 3.08756e+04 -9.44871e+04 Temperature Pressure (bar) Constr. rmsd 2.95340e+02 2.01130e+01 1.95392e-04 DD step 4022999 load imb.: force 22.4% Step Time Lambda 4023000 80460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06565e+03 1.23163e+04 3.62110e+01 5.43912e+01 -9.11308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48533e+04 -1.52248e+04 -1.25736e+05 3.21062e+04 -9.36301e+04 Temperature Pressure (bar) Constr. rmsd 3.07112e+02 3.28439e+01 1.93206e-04 DD step 4023499 load imb.: force 24.7% Step Time Lambda 4023500 80470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00985e+03 1.19429e+04 2.61470e+01 9.05493e+01 -9.08294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43503e+04 -1.52201e+04 -1.25330e+05 3.18626e+04 -9.34677e+04 Temperature Pressure (bar) Constr. rmsd 3.04782e+02 -3.03967e+01 2.01006e-04 DD step 4023999 load imb.: force 19.8% Step Time Lambda 4024000 80480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95257e+03 1.22348e+04 2.53787e+01 5.83780e+01 -9.13498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50138e+04 -1.53421e+04 -1.26435e+05 3.18433e+04 -9.45912e+04 Temperature Pressure (bar) Constr. rmsd 3.04597e+02 3.88519e+01 1.95785e-04 DD step 4024499 load imb.: force 19.9% Step Time Lambda 4024500 80490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22070e+03 1.23492e+04 1.37507e+01 5.23125e+01 -9.16002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51274e+04 -1.54414e+04 -1.26533e+05 3.13222e+04 -9.52108e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 -2.30794e+01 1.92466e-04 DD step 4024999 load imb.: force 21.6% Step Time Lambda 4025000 80500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11492e+03 1.22170e+04 1.46851e+01 3.82950e+01 -9.09265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49543e+04 -1.53872e+04 -1.25883e+05 3.13372e+04 -9.45458e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 -3.99331e+00 1.96199e-04 DD step 4025499 load imb.: force 19.8% Step Time Lambda 4025500 80510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13888e+03 1.23422e+04 2.36040e+01 5.19375e+01 -9.17126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48985e+04 -1.52902e+04 -1.26345e+05 3.14309e+04 -9.49138e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 1.10254e+02 1.96850e-04 DD step 4025999 load imb.: force 17.8% Step Time Lambda 4026000 80520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15857e+03 1.22472e+04 2.63774e+01 3.87641e+01 -9.11071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49112e+04 -1.52907e+04 -1.25838e+05 3.13709e+04 -9.44672e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 -4.44837e-01 1.95682e-04 DD step 4026499 load imb.: force 21.2% Step Time Lambda 4026500 80530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13280e+03 1.23175e+04 2.52390e+01 6.96899e+01 -9.05545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53569e+04 -1.54057e+04 -1.25772e+05 3.16444e+04 -9.41275e+04 Temperature Pressure (bar) Constr. rmsd 3.02694e+02 1.50890e+00 1.91344e-04 DD step 4026999 load imb.: force 24.2% Step Time Lambda 4027000 80540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32326e+03 1.22974e+04 1.88795e+01 6.31880e+01 -9.13298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49867e+04 -1.54257e+04 -1.26039e+05 3.15179e+04 -9.45215e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 2.08044e+01 1.89955e-04 DD step 4027499 load imb.: force 18.7% Step Time Lambda 4027500 80550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06729e+03 1.22458e+04 2.66355e+01 6.04502e+01 -9.12851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51592e+04 -1.52770e+04 -1.26321e+05 3.17119e+04 -9.46092e+04 Temperature Pressure (bar) Constr. rmsd 3.03340e+02 9.35734e+01 2.00814e-04 DD step 4027999 load imb.: force 23.4% Step Time Lambda 4028000 80560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91747e+03 1.22108e+04 2.89759e+01 5.77517e+01 -9.14155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45145e+04 -1.51523e+04 -1.25867e+05 3.13488e+04 -9.45185e+04 Temperature Pressure (bar) Constr. rmsd 2.99866e+02 -4.46287e+01 1.96465e-04 DD step 4028499 load imb.: force 21.0% Step Time Lambda 4028500 80570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74106e+03 1.22798e+04 3.47026e+01 4.65023e+01 -9.11746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45944e+04 -1.52168e+04 -1.25884e+05 3.14006e+04 -9.44831e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 2.97029e+00 2.01430e-04 DD step 4028999 load imb.: force 18.2% Step Time Lambda 4029000 80580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88972e+03 1.23394e+04 3.09312e+01 5.51213e+01 -9.13973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48717e+04 -1.51027e+04 -1.26056e+05 3.20536e+04 -9.40029e+04 Temperature Pressure (bar) Constr. rmsd 3.06608e+02 -5.10795e+01 1.99918e-04 DD step 4029499 load imb.: force 18.3% Step Time Lambda 4029500 80590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11795e+03 1.25188e+04 3.23080e+01 7.31466e+01 -9.10171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49954e+04 -1.53876e+04 -1.25658e+05 3.13151e+04 -9.43427e+04 Temperature Pressure (bar) Constr. rmsd 2.99544e+02 1.25836e+01 1.91429e-04 DD step 4029999 load imb.: force 19.9% Step Time Lambda 4030000 80600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06000e+03 1.23264e+04 4.44734e+01 6.34559e+01 -9.06529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50652e+04 -1.51404e+04 -1.25364e+05 3.07958e+04 -9.45685e+04 Temperature Pressure (bar) Constr. rmsd 2.94577e+02 1.58700e+02 1.97356e-04 DD step 4030499 load imb.: force 20.9% Step Time Lambda 4030500 80610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19950e+03 1.24076e+04 3.36391e+01 5.68629e+01 -9.07502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47251e+04 -1.52898e+04 -1.25068e+05 3.14654e+04 -9.36021e+04 Temperature Pressure (bar) Constr. rmsd 3.00982e+02 -6.96529e+01 1.96153e-04 DD step 4030999 load imb.: force 19.6% Step Time Lambda 4031000 80620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99545e+03 1.22529e+04 2.04421e+01 7.80212e+01 -9.11167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47845e+04 -1.53385e+04 -1.25893e+05 3.19545e+04 -9.39385e+04 Temperature Pressure (bar) Constr. rmsd 3.05660e+02 -4.08195e+01 2.00028e-04 DD step 4031499 load imb.: force 18.1% Step Time Lambda 4031500 80630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15739e+03 1.23159e+04 2.18852e+01 5.58599e+01 -9.15555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49773e+04 -1.53661e+04 -1.26348e+05 3.10432e+04 -9.53047e+04 Temperature Pressure (bar) Constr. rmsd 2.96943e+02 -2.61612e+01 1.89655e-04 DD step 4031999 load imb.: force 20.1% Step Time Lambda 4032000 80640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11234e+03 1.22176e+04 2.66957e+01 5.73234e+01 -9.14843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44979e+04 -1.51769e+04 -1.25745e+05 3.09438e+04 -9.48012e+04 Temperature Pressure (bar) Constr. rmsd 2.95993e+02 4.15434e+01 1.85653e-04 DD step 4032499 load imb.: force 20.9% Step Time Lambda 4032500 80650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12620e+03 1.23233e+04 1.72666e+01 6.08930e+01 -9.15111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46823e+04 -1.52625e+04 -1.25928e+05 3.14087e+04 -9.45196e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 -2.91613e+01 1.99239e-04 DD step 4032999 load imb.: force 19.4% Step Time Lambda 4033000 80660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00819e+03 1.22828e+04 3.12789e+01 8.90888e+01 -9.10970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52776e+04 -1.52601e+04 -1.26223e+05 3.18470e+04 -9.43762e+04 Temperature Pressure (bar) Constr. rmsd 3.04633e+02 -6.96340e+01 1.98538e-04 DD step 4033499 load imb.: force 19.1% Step Time Lambda 4033500 80670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97800e+03 1.24188e+04 2.03602e+01 7.35060e+01 -9.13315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45771e+04 -1.52983e+04 -1.25716e+05 3.18170e+04 -9.38993e+04 Temperature Pressure (bar) Constr. rmsd 3.04345e+02 -5.25019e+01 1.97802e-04 DD step 4033999 load imb.: force 20.1% Step Time Lambda 4034000 80680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15190e+03 1.23862e+04 4.76022e+01 6.20871e+01 -9.12255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49520e+04 -1.53997e+04 -1.25929e+05 3.13665e+04 -9.45630e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 -3.73645e+01 2.00058e-04 DD step 4034499 load imb.: force 19.7% Step Time Lambda 4034500 80690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13123e+03 1.20780e+04 3.53922e+01 6.24573e+01 -9.09170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50501e+04 -1.53460e+04 -1.26006e+05 3.16063e+04 -9.43996e+04 Temperature Pressure (bar) Constr. rmsd 3.02329e+02 5.61997e+01 1.98172e-04 DD step 4034999 load imb.: force 17.0% Step Time Lambda 4035000 80700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36596e+03 1.22072e+04 2.60249e+01 4.67022e+01 -9.13682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43653e+04 -1.52641e+04 -1.25352e+05 3.12791e+04 -9.40726e+04 Temperature Pressure (bar) Constr. rmsd 2.99200e+02 1.64978e+01 1.95944e-04 DD step 4035499 load imb.: force 20.3% Step Time Lambda 4035500 80710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97326e+03 1.21950e+04 2.51651e+01 5.96208e+01 -9.10334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41367e+04 -1.51251e+04 -1.25042e+05 3.11817e+04 -9.38605e+04 Temperature Pressure (bar) Constr. rmsd 2.98268e+02 -7.67525e+00 1.97813e-04 DD step 4035999 load imb.: force 17.8% Step Time Lambda 4036000 80720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15917e+03 1.24440e+04 2.94833e+01 5.79963e+01 -9.14966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51218e+04 -1.53649e+04 -1.26293e+05 3.10747e+04 -9.52180e+04 Temperature Pressure (bar) Constr. rmsd 2.97245e+02 -1.03880e+01 1.98186e-04 DD step 4036499 load imb.: force 18.9% Step Time Lambda 4036500 80730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02645e+03 1.23132e+04 2.31236e+01 5.29197e+01 -9.11246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51742e+04 -1.53892e+04 -1.26272e+05 3.14915e+04 -9.47808e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 1.02250e+02 2.02496e-04 DD step 4036999 load imb.: force 17.5% Step Time Lambda 4037000 80740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04523e+03 1.23579e+04 3.97415e+01 7.61328e+01 -9.11390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45866e+04 -1.52538e+04 -1.25460e+05 3.14628e+04 -9.39977e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 -3.90120e+01 2.03020e-04 DD step 4037499 load imb.: force 19.3% Step Time Lambda 4037500 80750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04424e+03 1.22256e+04 2.82074e+01 5.95582e+01 -9.11214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48330e+04 -1.52656e+04 -1.25862e+05 3.15451e+04 -9.43172e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 -2.48617e+01 1.94195e-04 DD step 4037999 load imb.: force 18.8% Step Time Lambda 4038000 80760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02449e+03 1.22889e+04 2.62747e+01 6.83700e+01 -9.12333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47362e+04 -1.53225e+04 -1.25884e+05 3.14221e+04 -9.44619e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 -6.05741e+01 2.00989e-04 DD step 4038499 load imb.: force 21.6% Step Time Lambda 4038500 80770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00472e+03 1.23437e+04 3.01390e+01 4.85989e+01 -9.11167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53013e+04 -1.53447e+04 -1.26335e+05 3.12258e+04 -9.51097e+04 Temperature Pressure (bar) Constr. rmsd 2.98690e+02 1.49762e+01 1.95860e-04 DD step 4038999 load imb.: force 21.0% Step Time Lambda 4039000 80780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07721e+03 1.22447e+04 2.35660e+01 6.57134e+01 -9.09826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51261e+04 -1.52067e+04 -1.25904e+05 3.13979e+04 -9.45062e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 1.00539e+02 1.92869e-04 DD step 4039499 load imb.: force 17.9% Step Time Lambda 4039500 80790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89977e+03 1.19780e+04 3.18521e+01 4.63326e+01 -9.06481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47143e+04 -1.49767e+04 -1.25383e+05 3.13961e+04 -9.39870e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 5.58587e+01 1.86563e-04 DD step 4039999 load imb.: force 18.7% Step Time Lambda 4040000 80800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99721e+03 1.23498e+04 3.20543e+01 4.66171e+01 -9.11176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53468e+04 -1.51411e+04 -1.26180e+05 3.13930e+04 -9.47868e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 4.36376e+01 1.90718e-04 DD step 4040499 load imb.: force 20.1% Step Time Lambda 4040500 80810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03531e+03 1.24507e+04 3.51445e+01 6.07277e+01 -9.11441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52776e+04 -1.53790e+04 -1.26219e+05 3.15474e+04 -9.46713e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 8.74501e+00 1.93706e-04 DD step 4040999 load imb.: force 21.1% Step Time Lambda 4041000 80820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21989e+03 1.23150e+04 2.07376e+01 7.77743e+01 -9.15524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48056e+04 -1.52886e+04 -1.26013e+05 3.13149e+04 -9.46982e+04 Temperature Pressure (bar) Constr. rmsd 2.99542e+02 -4.95249e+01 1.88525e-04 DD step 4041499 load imb.: force 20.4% Step Time Lambda 4041500 80830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95844e+03 1.23959e+04 2.76647e+01 5.06816e+01 -9.06789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51725e+04 -1.53109e+04 -1.25730e+05 3.16815e+04 -9.40482e+04 Temperature Pressure (bar) Constr. rmsd 3.03049e+02 -3.49777e+01 2.03265e-04 DD step 4041999 load imb.: force 17.7% Step Time Lambda 4042000 80840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07211e+03 1.21136e+04 2.43726e+01 5.50080e+01 -9.11018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45850e+04 -1.50848e+04 -1.25507e+05 3.14034e+04 -9.41032e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 4.58949e+01 1.86765e-04 DD step 4042499 load imb.: force 20.4% Step Time Lambda 4042500 80850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09185e+03 1.21792e+04 2.47709e+01 5.17017e+01 -9.09755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43298e+04 -1.53786e+04 -1.25336e+05 3.12198e+04 -9.41167e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 -6.64224e+01 2.09041e-04 DD step 4042999 load imb.: force 17.9% Step Time Lambda 4043000 80860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06627e+03 1.23395e+04 3.91850e+01 7.46930e+01 -9.10284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51402e+04 -1.53462e+04 -1.25995e+05 3.15353e+04 -9.44598e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 1.40602e+02 2.02974e-04 DD step 4043499 load imb.: force 19.0% Step Time Lambda 4043500 80870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12155e+03 1.23313e+04 2.44637e+01 5.27444e+01 -9.07275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48892e+04 -1.51960e+04 -1.25283e+05 3.12244e+04 -9.40582e+04 Temperature Pressure (bar) Constr. rmsd 2.98677e+02 -3.71939e+01 1.97961e-04 DD step 4043999 load imb.: force 19.1% Step Time Lambda 4044000 80880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17427e+03 1.21547e+04 3.24470e+01 6.93262e+01 -9.13540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48267e+04 -1.52611e+04 -1.26011e+05 3.11831e+04 -9.48280e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 -5.82887e+01 1.94246e-04 DD step 4044499 load imb.: force 21.9% Step Time Lambda 4044500 80890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01365e+03 1.21063e+04 3.72160e+01 5.83456e+01 -9.09019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48179e+04 -1.51176e+04 -1.25622e+05 3.09608e+04 -9.46611e+04 Temperature Pressure (bar) Constr. rmsd 2.96155e+02 -3.96622e+01 1.91536e-04 DD step 4044999 load imb.: force 16.1% Step Time Lambda 4045000 80900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09153e+03 1.23730e+04 3.43789e+01 5.83194e+01 -9.11870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49733e+04 -1.52555e+04 -1.25859e+05 3.14399e+04 -9.44188e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 2.84571e+01 2.17813e-04 DD step 4045499 load imb.: force 23.3% Step Time Lambda 4045500 80910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94054e+03 1.22831e+04 2.94256e+01 6.68240e+01 -9.13016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46027e+04 -1.51976e+04 -1.25782e+05 3.20039e+04 -9.37781e+04 Temperature Pressure (bar) Constr. rmsd 3.06133e+02 -6.22180e+01 1.98804e-04 DD step 4045999 load imb.: force 19.0% Step Time Lambda 4046000 80920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91288e+03 1.25989e+04 3.95243e+01 5.78187e+01 -9.14943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53637e+04 -1.54234e+04 -1.26672e+05 3.11996e+04 -9.54725e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 -2.11231e+01 1.98369e-04 DD step 4046499 load imb.: force 18.8% Step Time Lambda 4046500 80930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19311e+03 1.23227e+04 2.54689e+01 5.07446e+01 -9.12798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48192e+04 -1.53339e+04 -1.25841e+05 3.12932e+04 -9.45477e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 2.27564e+01 1.95278e-04 DD step 4046999 load imb.: force 17.7% Step Time Lambda 4047000 80940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13181e+03 1.21699e+04 3.96909e+01 7.29336e+01 -9.08934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45146e+04 -1.52055e+04 -1.25199e+05 3.13487e+04 -9.38504e+04 Temperature Pressure (bar) Constr. rmsd 2.99866e+02 -5.48636e+01 1.96060e-04 DD step 4047499 load imb.: force 21.1% Step Time Lambda 4047500 80950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08976e+03 1.22069e+04 2.37598e+01 6.51408e+01 -9.14156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46868e+04 -1.53183e+04 -1.26035e+05 3.15336e+04 -9.45015e+04 Temperature Pressure (bar) Constr. rmsd 3.01634e+02 6.27991e+01 2.04836e-04 DD step 4047999 load imb.: force 20.0% Step Time Lambda 4048000 80960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04121e+03 1.23333e+04 2.57505e+01 5.31247e+01 -9.10803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53760e+04 -1.53351e+04 -1.26338e+05 3.15429e+04 -9.47950e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 3.84672e+01 2.09931e-04 DD step 4048499 load imb.: force 15.8% Step Time Lambda 4048500 80970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22080e+03 1.23203e+04 1.39879e+01 5.04684e+01 -9.09774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58688e+04 -1.54050e+04 -1.26646e+05 3.11749e+04 -9.54708e+04 Temperature Pressure (bar) Constr. rmsd 2.98203e+02 -1.73354e+01 1.80709e-04 DD step 4048999 load imb.: force 17.0% Step Time Lambda 4049000 80980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03817e+03 1.22622e+04 3.34473e+01 5.67733e+01 -9.09008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50093e+04 -1.53231e+04 -1.25843e+05 3.14036e+04 -9.44390e+04 Temperature Pressure (bar) Constr. rmsd 3.00391e+02 1.89716e+01 1.89715e-04 DD step 4049499 load imb.: force 15.9% Step Time Lambda 4049500 80990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00598e+03 1.22251e+04 3.62823e+01 5.89056e+01 -9.11024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44325e+04 -1.53250e+04 -1.25534e+05 3.15894e+04 -9.39443e+04 Temperature Pressure (bar) Constr. rmsd 3.02168e+02 1.63382e+00 2.03245e-04 DD step 4049999 load imb.: force 18.4% Step Time Lambda 4050000 81000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06930e+03 1.23959e+04 2.28554e+01 6.24479e+01 -9.07255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53696e+04 -1.53843e+04 -1.25929e+05 3.13495e+04 -9.45792e+04 Temperature Pressure (bar) Constr. rmsd 2.99874e+02 5.27425e+01 1.91018e-04 DD step 4050499 load imb.: force 22.3% Step Time Lambda 4050500 81010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26678e+03 1.22457e+04 2.91169e+01 6.03466e+01 -9.13790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42074e+04 -1.52257e+04 -1.25210e+05 3.11158e+04 -9.40943e+04 Temperature Pressure (bar) Constr. rmsd 2.97638e+02 -5.23600e+01 1.96039e-04 DD step 4050999 load imb.: force 21.9% Step Time Lambda 4051000 81020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10501e+03 1.22178e+04 4.05105e+01 7.19046e+01 -9.17688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41635e+04 -1.51949e+04 -1.25692e+05 3.09146e+04 -9.47773e+04 Temperature Pressure (bar) Constr. rmsd 2.95713e+02 -1.14668e+02 1.92043e-04 DD step 4051499 load imb.: force 20.3% Step Time Lambda 4051500 81030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91012e+03 1.24143e+04 1.58368e+01 5.70732e+01 -9.10569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44962e+04 -1.51734e+04 -1.25329e+05 3.15811e+04 -9.37481e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 -1.32320e+01 1.88341e-04 DD step 4051999 load imb.: force 18.6% Step Time Lambda 4052000 81040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16155e+03 1.23065e+04 3.58379e+01 7.19631e+01 -9.17311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50012e+04 -1.52710e+04 -1.26427e+05 3.14353e+04 -9.49922e+04 Temperature Pressure (bar) Constr. rmsd 3.00694e+02 3.87379e+01 1.90257e-04 DD step 4052499 load imb.: force 19.2% Step Time Lambda 4052500 81050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94272e+03 1.21392e+04 4.72054e+01 8.10776e+01 -9.08369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45099e+04 -1.51201e+04 -1.25257e+05 3.14743e+04 -9.37825e+04 Temperature Pressure (bar) Constr. rmsd 3.01067e+02 2.76646e+01 1.98632e-04 DD step 4052999 load imb.: force 19.1% Step Time Lambda 4053000 81060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09978e+03 1.22209e+04 2.31654e+01 8.70914e+01 -9.11676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44644e+04 -1.52869e+04 -1.25488e+05 3.14922e+04 -9.39956e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 -5.43729e+01 2.00489e-04 DD step 4053499 load imb.: force 17.5% Step Time Lambda 4053500 81070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15835e+03 1.23199e+04 4.80365e+01 3.45872e+01 -9.19713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43873e+04 -1.54209e+04 -1.26219e+05 3.19326e+04 -9.42860e+04 Temperature Pressure (bar) Constr. rmsd 3.05451e+02 -7.01127e+01 1.90327e-04 DD step 4053999 load imb.: force 20.9% Step Time Lambda 4054000 81080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91566e+03 1.22810e+04 3.69189e+01 5.43104e+01 -9.10487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57846e+04 -1.52984e+04 -1.26844e+05 3.16534e+04 -9.51903e+04 Temperature Pressure (bar) Constr. rmsd 3.02780e+02 -5.25731e+01 1.92464e-04 DD step 4054499 load imb.: force 20.3% Step Time Lambda 4054500 81090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92113e+03 1.24311e+04 2.52207e+01 6.64012e+01 -9.08924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55788e+04 -1.51859e+04 -1.26213e+05 3.16813e+04 -9.45319e+04 Temperature Pressure (bar) Constr. rmsd 3.03047e+02 5.45148e+01 2.07059e-04 Writing checkpoint, step 4054715 at Thu Nov 27 17:47:35 2014 DD step 4054999 load imb.: force 20.0% Step Time Lambda 4055000 81100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92998e+03 1.22010e+04 2.83819e+01 6.26484e+01 -9.11971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49623e+04 -1.53005e+04 -1.26238e+05 3.15686e+04 -9.46693e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 2.51329e+01 2.01419e-04 DD step 4055499 load imb.: force 19.7% Step Time Lambda 4055500 81110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93391e+03 1.21898e+04 3.29377e+01 7.02383e+01 -9.07777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50946e+04 -1.51872e+04 -1.25833e+05 3.15915e+04 -9.42412e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 2.68172e+01 1.97017e-04 DD step 4055999 load imb.: force 19.0% Step Time Lambda 4056000 81120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92828e+03 1.24006e+04 3.71985e+01 8.14678e+01 -9.12483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54190e+04 -1.53006e+04 -1.26520e+05 3.16320e+04 -9.48882e+04 Temperature Pressure (bar) Constr. rmsd 3.02576e+02 6.82676e+01 2.14471e-04 DD step 4056499 load imb.: force 18.9% Step Time Lambda 4056500 81130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87189e+03 1.20324e+04 3.39782e+01 5.27352e+01 -9.08311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39049e+04 -1.51138e+04 -1.24859e+05 3.15592e+04 -9.32997e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 1.16902e+00 1.90024e-04 DD step 4056999 load imb.: force 17.8% Step Time Lambda 4057000 81140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99429e+03 1.25940e+04 2.12471e+01 7.10661e+01 -9.08380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52211e+04 -1.52693e+04 -1.25648e+05 3.14407e+04 -9.42070e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 3.64851e+01 1.95461e-04 DD step 4057499 load imb.: force 17.0% Step Time Lambda 4057500 81150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17768e+03 1.21892e+04 1.15832e+01 9.47875e+01 -9.07552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43916e+04 -1.52588e+04 -1.24932e+05 3.15953e+04 -9.33370e+04 Temperature Pressure (bar) Constr. rmsd 3.02225e+02 2.76587e+01 1.96101e-04 DD step 4057999 load imb.: force 17.0% Step Time Lambda 4058000 81160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08172e+03 1.21943e+04 2.36677e+01 5.59692e+01 -9.13749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52908e+04 -1.52946e+04 -1.26605e+05 3.16481e+04 -9.49565e+04 Temperature Pressure (bar) Constr. rmsd 3.02729e+02 3.62730e+01 2.04420e-04 DD step 4058499 load imb.: force 18.9% Step Time Lambda 4058500 81170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95273e+03 1.21533e+04 1.82169e+01 5.78365e+01 -9.04609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48145e+04 -1.50281e+04 -1.25121e+05 3.18544e+04 -9.32671e+04 Temperature Pressure (bar) Constr. rmsd 3.04703e+02 5.74800e+01 2.00845e-04 DD step 4058999 load imb.: force 18.1% Step Time Lambda 4059000 81180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18081e+03 1.20002e+04 2.17318e+01 4.71010e+01 -9.09389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47974e+04 -1.51707e+04 -1.25657e+05 3.10560e+04 -9.46012e+04 Temperature Pressure (bar) Constr. rmsd 2.97065e+02 -1.57843e+01 1.98115e-04 DD step 4059499 load imb.: force 20.1% Step Time Lambda 4059500 81190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96264e+03 1.21406e+04 2.32440e+01 7.50592e+01 -9.13373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40597e+04 -1.51937e+04 -1.25389e+05 3.14804e+04 -9.39089e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 -2.19441e+01 1.86457e-04 DD step 4059999 load imb.: force 18.8% Step Time Lambda 4060000 81200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16637e+03 1.23416e+04 3.88550e+01 5.69364e+01 -9.14077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48398e+04 -1.53840e+04 -1.26028e+05 3.11363e+04 -9.48914e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 1.76288e+01 1.92190e-04 DD step 4060499 load imb.: force 19.5% Step Time Lambda 4060500 81210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09825e+03 1.22571e+04 3.51628e+01 6.63840e+01 -9.09218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45313e+04 -1.52208e+04 -1.25217e+05 3.14650e+04 -9.37520e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 -1.47821e+01 2.09370e-04 DD step 4060999 load imb.: force 19.5% Step Time Lambda 4061000 81220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16660e+03 1.21180e+04 4.31675e+01 6.57667e+01 -9.09218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49983e+04 -1.53445e+04 -1.25871e+05 3.20680e+04 -9.38031e+04 Temperature Pressure (bar) Constr. rmsd 3.06746e+02 -7.94577e+01 1.98876e-04 DD step 4061499 load imb.: force 19.5% Step Time Lambda 4061500 81230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96638e+03 1.24032e+04 2.55320e+01 5.04401e+01 -9.10198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50535e+04 -1.53517e+04 -1.25979e+05 3.11139e+04 -9.48656e+04 Temperature Pressure (bar) Constr. rmsd 2.97620e+02 -6.85777e+01 1.92734e-04 DD step 4061999 load imb.: force 17.8% Step Time Lambda 4062000 81240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04698e+03 1.22532e+04 2.29267e+01 7.04125e+01 -9.16152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46238e+04 -1.52258e+04 -1.26071e+05 3.16051e+04 -9.44663e+04 Temperature Pressure (bar) Constr. rmsd 3.02318e+02 -2.10895e+01 1.90945e-04 DD step 4062499 load imb.: force 17.6% Step Time Lambda 4062500 81250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16520e+03 1.26039e+04 2.91046e+01 4.96427e+01 -9.14566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48296e+04 -1.53645e+04 -1.25803e+05 3.15012e+04 -9.43016e+04 Temperature Pressure (bar) Constr. rmsd 3.01324e+02 2.42616e+01 1.97686e-04 DD step 4062999 load imb.: force 19.2% Step Time Lambda 4063000 81260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98927e+03 1.25152e+04 2.02925e+01 7.26659e+01 -9.07451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50107e+04 -1.52614e+04 -1.25420e+05 3.11569e+04 -9.42629e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 -6.49744e+01 1.96654e-04 DD step 4063499 load imb.: force 18.5% Step Time Lambda 4063500 81270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90555e+03 1.24516e+04 1.98809e+01 5.48157e+01 -9.09407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50031e+04 -1.52512e+04 -1.25763e+05 3.15108e+04 -9.42524e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 -4.58004e+01 2.04474e-04 DD step 4063999 load imb.: force 19.4% Step Time Lambda 4064000 81280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95810e+03 1.22811e+04 4.00315e+01 4.66244e+01 -9.10496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50971e+04 -1.52432e+04 -1.26064e+05 3.18907e+04 -9.41734e+04 Temperature Pressure (bar) Constr. rmsd 3.05050e+02 -3.16862e+01 2.06754e-04 DD step 4064499 load imb.: force 19.2% Step Time Lambda 4064500 81290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83762e+03 1.23804e+04 4.27622e+01 6.41598e+01 -9.12290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45555e+04 -1.52105e+04 -1.25670e+05 3.12149e+04 -9.44552e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 -3.46062e+01 1.91740e-04 DD step 4064999 load imb.: force 21.2% Step Time Lambda 4065000 81300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96622e+03 1.23374e+04 2.67698e+01 6.29065e+01 -9.04616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55430e+04 -1.53214e+04 -1.25933e+05 3.17141e+04 -9.42186e+04 Temperature Pressure (bar) Constr. rmsd 3.03361e+02 -5.51724e+00 2.12314e-04 DD step 4065499 load imb.: force 19.5% Step Time Lambda 4065500 81310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96740e+03 1.23030e+04 3.30491e+01 4.78080e+01 -9.14766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46081e+04 -1.52001e+04 -1.25934e+05 3.11856e+04 -9.47481e+04 Temperature Pressure (bar) Constr. rmsd 2.98305e+02 -5.70973e+01 2.03896e-04 DD step 4065999 load imb.: force 20.8% Step Time Lambda 4066000 81320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16082e+03 1.23347e+04 3.08685e+01 5.41512e+01 -9.09332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51364e+04 -1.53472e+04 -1.25836e+05 3.16301e+04 -9.42060e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 -2.00028e+01 2.00578e-04 DD step 4066499 load imb.: force 18.0% Step Time Lambda 4066500 81330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93059e+03 1.23721e+04 2.35763e+01 7.98631e+01 -9.11158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50692e+04 -1.52364e+04 -1.26015e+05 3.14352e+04 -9.45801e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 4.26980e+01 1.96736e-04 DD step 4066999 load imb.: force 20.7% Step Time Lambda 4067000 81340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07706e+03 1.23027e+04 2.67346e+01 6.13134e+01 -9.09561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50102e+04 -1.52740e+04 -1.25772e+05 3.12307e+04 -9.45418e+04 Temperature Pressure (bar) Constr. rmsd 2.98737e+02 -1.09644e+02 2.03108e-04 DD step 4067499 load imb.: force 19.4% Step Time Lambda 4067500 81350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95446e+03 1.23184e+04 3.20529e+01 7.94090e+01 -9.14429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48801e+04 -1.52369e+04 -1.26176e+05 3.17336e+04 -9.44420e+04 Temperature Pressure (bar) Constr. rmsd 3.03547e+02 1.69969e+01 1.94970e-04 DD step 4067999 load imb.: force 21.0% Step Time Lambda 4068000 81360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02415e+03 1.22224e+04 2.98584e+01 4.87786e+01 -9.11274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47177e+04 -1.51887e+04 -1.25709e+05 3.13110e+04 -9.43976e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 1.69383e+02 2.00257e-04 DD step 4068499 load imb.: force 21.8% Step Time Lambda 4068500 81370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91790e+03 1.22508e+04 3.94789e+01 6.19282e+01 -9.07763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39656e+04 -1.52292e+04 -1.24701e+05 3.11338e+04 -9.35673e+04 Temperature Pressure (bar) Constr. rmsd 2.97810e+02 -9.29955e+01 2.03944e-04 DD step 4068999 load imb.: force 20.4% Step Time Lambda 4069000 81380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00188e+03 1.23000e+04 3.15412e+01 4.97748e+01 -9.07644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47977e+04 -1.51368e+04 -1.25316e+05 3.11475e+04 -9.41682e+04 Temperature Pressure (bar) Constr. rmsd 2.97941e+02 2.08219e+01 2.01793e-04 DD step 4069499 load imb.: force 20.2% Step Time Lambda 4069500 81390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03991e+03 1.20552e+04 2.68356e+01 5.77079e+01 -9.12388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44851e+04 -1.51915e+04 -1.25736e+05 3.17171e+04 -9.40186e+04 Temperature Pressure (bar) Constr. rmsd 3.03389e+02 -1.71721e+02 1.97030e-04 DD step 4069999 load imb.: force 21.1% Step Time Lambda 4070000 81400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99199e+03 1.20329e+04 1.73855e+01 5.38810e+01 -9.08417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43446e+04 -1.52209e+04 -1.25311e+05 3.11419e+04 -9.41692e+04 Temperature Pressure (bar) Constr. rmsd 2.97887e+02 -1.70298e+01 2.04252e-04 DD step 4070499 load imb.: force 19.2% Step Time Lambda 4070500 81410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13474e+03 1.23281e+04 3.31281e+01 6.48017e+01 -9.10368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47434e+04 -1.53151e+04 -1.25535e+05 3.12308e+04 -9.43037e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 -1.18907e+02 1.93502e-04 DD step 4070999 load imb.: force 17.2% Step Time Lambda 4071000 81420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03822e+03 1.22345e+04 3.42529e+01 5.65680e+01 -9.13325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46230e+04 -1.53545e+04 -1.25947e+05 3.13645e+04 -9.45821e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 -2.59002e+01 2.08921e-04 DD step 4071499 load imb.: force 21.1% Step Time Lambda 4071500 81430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03909e+03 1.22379e+04 4.35003e+01 5.84813e+01 -9.07866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51473e+04 -1.52744e+04 -1.25829e+05 3.16321e+04 -9.41973e+04 Temperature Pressure (bar) Constr. rmsd 3.02576e+02 4.91569e+01 1.91017e-04 DD step 4071999 load imb.: force 17.7% Step Time Lambda 4072000 81440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04093e+03 1.21284e+04 4.31227e+01 7.57412e+01 -9.12632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41642e+04 -1.50902e+04 -1.25230e+05 3.10864e+04 -9.41431e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 -7.32679e+01 1.98653e-04 DD step 4072499 load imb.: force 23.2% Step Time Lambda 4072500 81450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14679e+03 1.22428e+04 2.00289e+01 5.38617e+01 -9.10718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51777e+04 -1.53417e+04 -1.26128e+05 3.12376e+04 -9.48901e+04 Temperature Pressure (bar) Constr. rmsd 2.98803e+02 4.88131e+01 1.90692e-04 DD step 4072999 load imb.: force 19.1% Step Time Lambda 4073000 81460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10303e+03 1.21121e+04 2.51208e+01 8.39103e+01 -9.17135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44033e+04 -1.51913e+04 -1.25984e+05 3.15609e+04 -9.44230e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 -6.02129e+01 1.84706e-04 DD step 4073499 load imb.: force 20.4% Step Time Lambda 4073500 81470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08562e+03 1.22300e+04 2.43748e+01 5.07037e+01 -9.11032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45924e+04 -1.52927e+04 -1.25598e+05 3.11304e+04 -9.44673e+04 Temperature Pressure (bar) Constr. rmsd 2.97777e+02 -4.91201e+01 2.02434e-04 DD step 4073999 load imb.: force 21.0% Step Time Lambda 4074000 81480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32086e+03 1.22225e+04 1.93942e+01 5.12337e+01 -9.13012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49291e+04 -1.53431e+04 -1.25959e+05 3.08308e+04 -9.51285e+04 Temperature Pressure (bar) Constr. rmsd 2.94912e+02 -5.94424e+01 1.91275e-04 DD step 4074499 load imb.: force 20.5% Step Time Lambda 4074500 81490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24069e+03 1.23118e+04 3.08518e+01 7.33265e+01 -9.12797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47427e+04 -1.52332e+04 -1.25599e+05 3.06684e+04 -9.49306e+04 Temperature Pressure (bar) Constr. rmsd 2.93358e+02 3.28139e+01 1.93277e-04 DD step 4074999 load imb.: force 19.1% Step Time Lambda 4075000 81500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97428e+03 1.22964e+04 4.29483e+01 5.30735e+01 -9.11513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50136e+04 -1.52333e+04 -1.26031e+05 3.17486e+04 -9.42829e+04 Temperature Pressure (bar) Constr. rmsd 3.03691e+02 9.96652e+01 2.00112e-04 DD step 4075499 load imb.: force 17.0% Step Time Lambda 4075500 81510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10411e+03 1.24082e+04 3.76500e+01 4.78932e+01 -9.10527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47396e+04 -1.53111e+04 -1.25506e+05 3.14267e+04 -9.40789e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 -2.32531e+01 1.98646e-04 DD step 4075999 load imb.: force 17.4% Step Time Lambda 4076000 81520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13589e+03 1.24100e+04 2.62281e+01 5.29655e+01 -9.02107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55889e+04 -1.53554e+04 -1.25530e+05 3.13311e+04 -9.41988e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 8.48182e+01 1.98435e-04 DD step 4076499 load imb.: force 19.2% Step Time Lambda 4076500 81530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97124e+03 1.24496e+04 4.02336e+01 4.92214e+01 -9.10907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54533e+04 -1.52947e+04 -1.26328e+05 3.09817e+04 -9.53466e+04 Temperature Pressure (bar) Constr. rmsd 2.96355e+02 2.08993e+01 1.94944e-04 DD step 4076999 load imb.: force 17.7% Step Time Lambda 4077000 81540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94753e+03 1.23441e+04 4.69917e+01 5.85438e+01 -9.06267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45418e+04 -1.51978e+04 -1.24969e+05 3.16726e+04 -9.32966e+04 Temperature Pressure (bar) Constr. rmsd 3.02964e+02 -3.07373e+01 1.86782e-04 DD step 4077499 load imb.: force 19.6% Step Time Lambda 4077500 81550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38333e+03 1.23895e+04 3.64053e+01 6.89733e+01 -9.11495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50356e+04 -1.54111e+04 -1.25718e+05 3.14827e+04 -9.42353e+04 Temperature Pressure (bar) Constr. rmsd 3.01147e+02 6.75448e+01 1.96182e-04 DD step 4077999 load imb.: force 16.6% Step Time Lambda 4078000 81560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15996e+03 1.24322e+04 3.22137e+01 6.76687e+01 -9.08118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49015e+04 -1.52421e+04 -1.25263e+05 3.08205e+04 -9.44429e+04 Temperature Pressure (bar) Constr. rmsd 2.94813e+02 3.95459e+00 1.99752e-04 DD step 4078499 load imb.: force 18.1% Step Time Lambda 4078500 81570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15389e+03 1.23178e+04 2.36161e+01 4.87171e+01 -9.14427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49276e+04 -1.52778e+04 -1.26104e+05 3.11336e+04 -9.49705e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 8.59845e+00 1.98525e-04 DD step 4078999 load imb.: force 19.0% Step Time Lambda 4079000 81580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12340e+03 1.22270e+04 2.58186e+01 6.95511e+01 -9.06418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52159e+04 -1.51760e+04 -1.25588e+05 3.13800e+04 -9.42079e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 6.08252e+01 1.93516e-04 DD step 4079499 load imb.: force 22.2% Step Time Lambda 4079500 81590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22684e+03 1.23254e+04 2.69169e+01 6.24142e+01 -9.09242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47491e+04 -1.53850e+04 -1.25417e+05 3.20767e+04 -9.33400e+04 Temperature Pressure (bar) Constr. rmsd 3.06830e+02 4.61099e+01 1.96806e-04 DD step 4079999 load imb.: force 18.5% Step Time Lambda 4080000 81600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10216e+03 1.22638e+04 2.88780e+01 7.65357e+01 -9.12070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46606e+04 -1.51139e+04 -1.25510e+05 3.09933e+04 -9.45167e+04 Temperature Pressure (bar) Constr. rmsd 2.96466e+02 -7.31269e+01 1.82812e-04 DD step 4080499 load imb.: force 18.9% Step Time Lambda 4080500 81610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17157e+03 1.24296e+04 3.55438e+01 3.52164e+01 -9.04911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54568e+04 -1.53618e+04 -1.25638e+05 3.12486e+04 -9.43890e+04 Temperature Pressure (bar) Constr. rmsd 2.98908e+02 -4.58521e+00 2.02227e-04 DD step 4080999 load imb.: force 18.9% Step Time Lambda 4081000 81620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13166e+03 1.23206e+04 3.88093e+01 5.92521e+01 -9.08606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48944e+04 -1.52800e+04 -1.25485e+05 3.16310e+04 -9.38537e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 2.59073e+01 2.08581e-04 DD step 4081499 load imb.: force 18.5% Step Time Lambda 4081500 81630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98755e+03 1.21520e+04 2.48491e+01 5.53506e+01 -9.12386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44539e+04 -1.51428e+04 -1.25616e+05 3.13807e+04 -9.42349e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 -5.45233e+01 1.95362e-04 DD step 4081999 load imb.: force 21.5% Step Time Lambda 4082000 81640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18792e+03 1.21906e+04 3.88637e+01 5.18624e+01 -9.17439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46625e+04 -1.53123e+04 -1.26250e+05 3.15964e+04 -9.46531e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 6.39865e+01 1.92112e-04 DD step 4082499 load imb.: force 18.2% Step Time Lambda 4082500 81650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25696e+03 1.23893e+04 3.91550e+01 5.95278e+01 -9.15926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44613e+04 -1.53122e+04 -1.25621e+05 3.14289e+04 -9.41922e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 2.98582e+01 1.95654e-04 DD step 4082999 load imb.: force 18.0% Step Time Lambda 4083000 81660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03049e+03 1.24171e+04 3.47512e+01 6.34519e+01 -9.15601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46198e+04 -1.52650e+04 -1.25899e+05 3.16828e+04 -9.42164e+04 Temperature Pressure (bar) Constr. rmsd 3.03062e+02 1.30702e+01 1.85022e-04 DD step 4083499 load imb.: force 18.2% Step Time Lambda 4083500 81670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92971e+03 1.21751e+04 2.81919e+01 5.42763e+01 -9.15539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49239e+04 -1.51121e+04 -1.26403e+05 3.17721e+04 -9.46306e+04 Temperature Pressure (bar) Constr. rmsd 3.03915e+02 2.96162e+01 2.00174e-04 DD step 4083999 load imb.: force 20.5% Step Time Lambda 4084000 81680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01942e+03 1.21974e+04 2.87575e+01 5.02743e+01 -9.14438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52670e+04 -1.52490e+04 -1.26664e+05 3.14760e+04 -9.51880e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 6.79212e+01 1.96916e-04 DD step 4084499 load imb.: force 20.2% Step Time Lambda 4084500 81690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11782e+03 1.22722e+04 2.30183e+01 6.52453e+01 -9.13498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47630e+04 -1.53187e+04 -1.25953e+05 3.15481e+04 -9.44051e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 -4.08720e+01 2.03103e-04 DD step 4084999 load imb.: force 18.3% Step Time Lambda 4085000 81700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21170e+03 1.22597e+04 4.41588e+01 5.87445e+01 -9.17626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44921e+04 -1.52565e+04 -1.25937e+05 3.13119e+04 -9.46250e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 -6.10666e+01 2.00931e-04 DD step 4085499 load imb.: force 16.2% Step Time Lambda 4085500 81710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18097e+03 1.24326e+04 2.85199e+01 6.00757e+01 -9.16364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52075e+04 -1.52627e+04 -1.26405e+05 3.14144e+04 -9.49901e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 -3.15099e+01 1.93478e-04 DD step 4085999 load imb.: force 18.7% Step Time Lambda 4086000 81720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99169e+03 1.23025e+04 2.71311e+01 5.27009e+01 -9.06581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51790e+04 -1.52062e+04 -1.25669e+05 3.13172e+04 -9.43521e+04 Temperature Pressure (bar) Constr. rmsd 2.99564e+02 8.68110e+00 1.91262e-04 DD step 4086499 load imb.: force 19.3% Step Time Lambda 4086500 81730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94456e+03 1.22592e+04 2.58294e+01 5.41249e+01 -9.14217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40945e+04 -1.50633e+04 -1.25296e+05 3.16226e+04 -9.36733e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 -1.05531e+02 1.82826e-04 DD step 4086999 load imb.: force 20.5% Step Time Lambda 4087000 81740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08446e+03 1.22202e+04 3.11429e+01 4.73142e+01 -9.07013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47199e+04 -1.52240e+04 -1.25262e+05 3.12932e+04 -9.39689e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 -9.65470e+01 2.02162e-04 DD step 4087499 load imb.: force 19.7% Step Time Lambda 4087500 81750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12096e+03 1.25033e+04 4.23175e+01 4.98335e+01 -9.16089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47738e+04 -1.52886e+04 -1.25955e+05 3.16510e+04 -9.43039e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 6.25022e+01 1.92418e-04 DD step 4087999 load imb.: force 19.9% Step Time Lambda 4088000 81760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00054e+03 1.24107e+04 2.44051e+01 6.02351e+01 -9.09933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48087e+04 -1.52870e+04 -1.25593e+05 3.16280e+04 -9.39652e+04 Temperature Pressure (bar) Constr. rmsd 3.02537e+02 -8.15103e+01 1.98192e-04 DD step 4088499 load imb.: force 17.3% Step Time Lambda 4088500 81770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88781e+03 1.23848e+04 2.40157e+01 5.68650e+01 -9.08746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56921e+04 -1.54799e+04 -1.26693e+05 3.08403e+04 -9.58528e+04 Temperature Pressure (bar) Constr. rmsd 2.95003e+02 -2.77202e+01 1.85503e-04 DD step 4088999 load imb.: force 17.4% Step Time Lambda 4089000 81780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22383e+03 1.21036e+04 3.39806e+01 5.68027e+01 -9.13851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43541e+04 -1.52811e+04 -1.25602e+05 3.16420e+04 -9.39600e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 -9.63542e+01 1.87282e-04 DD step 4089499 load imb.: force 20.5% Step Time Lambda 4089500 81790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89545e+03 1.24599e+04 3.88900e+01 5.01612e+01 -9.08458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50925e+04 -1.53182e+04 -1.25812e+05 3.12026e+04 -9.46097e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 -4.99003e+01 1.95358e-04 DD step 4089999 load imb.: force 18.6% Step Time Lambda 4090000 81800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03956e+03 1.23512e+04 3.13016e+01 5.88584e+01 -9.06448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51189e+04 -1.52999e+04 -1.25583e+05 3.15550e+04 -9.40276e+04 Temperature Pressure (bar) Constr. rmsd 3.01839e+02 4.63082e+01 1.97296e-04 DD step 4090499 load imb.: force 17.9% Step Time Lambda 4090500 81810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98905e+03 1.20535e+04 2.66176e+01 6.04434e+01 -9.13428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41350e+04 -1.50685e+04 -1.25417e+05 3.06338e+04 -9.47829e+04 Temperature Pressure (bar) Constr. rmsd 2.93028e+02 -6.08374e+01 1.92558e-04 DD step 4090999 load imb.: force 18.4% Step Time Lambda 4091000 81820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05810e+03 1.22228e+04 2.01517e+01 6.01863e+01 -9.09246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47914e+04 -1.51326e+04 -1.25487e+05 3.16388e+04 -9.38485e+04 Temperature Pressure (bar) Constr. rmsd 3.02641e+02 -3.54255e+01 2.05809e-04 DD step 4091499 load imb.: force 17.9% Step Time Lambda 4091500 81830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94850e+03 1.22137e+04 2.85376e+01 6.79067e+01 -9.11794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43200e+04 -1.52564e+04 -1.25497e+05 3.12469e+04 -9.42502e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 2.07020e+01 1.86394e-04 DD step 4091999 load imb.: force 18.5% Step Time Lambda 4092000 81840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12308e+03 1.24589e+04 4.58823e+01 7.42225e+01 -9.09020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51437e+04 -1.54039e+04 -1.25748e+05 3.14948e+04 -9.42528e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 -9.74767e+00 1.94281e-04 DD step 4092499 load imb.: force 21.0% Step Time Lambda 4092500 81850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87615e+03 1.24731e+04 2.67922e+01 6.51985e+01 -9.08117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53196e+04 -1.52595e+04 -1.25950e+05 3.14216e+04 -9.45279e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 1.86454e+01 1.97182e-04 DD step 4092999 load imb.: force 21.2% Step Time Lambda 4093000 81860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03308e+03 1.22957e+04 2.78496e+01 8.11925e+01 -9.03394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51440e+04 -1.52339e+04 -1.25279e+05 3.13444e+04 -9.39351e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 1.43845e+01 1.92755e-04 DD step 4093499 load imb.: force 22.6% Step Time Lambda 4093500 81870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23005e+03 1.23588e+04 2.93029e+01 7.98213e+01 -9.09786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44926e+04 -1.52233e+04 -1.24997e+05 3.15929e+04 -9.34036e+04 Temperature Pressure (bar) Constr. rmsd 3.02202e+02 -1.20833e+01 1.98217e-04 DD step 4093999 load imb.: force 20.5% Step Time Lambda 4094000 81880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02188e+03 1.25007e+04 3.95473e+01 6.29302e+01 -9.06533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45775e+04 -1.52734e+04 -1.24879e+05 3.13957e+04 -9.34835e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 -6.58239e+01 2.06940e-04 DD step 4094499 load imb.: force 19.9% Step Time Lambda 4094500 81890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05895e+03 1.24328e+04 3.04479e+01 6.54994e+01 -9.12619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48000e+04 -1.53211e+04 -1.25795e+05 3.12681e+04 -9.45272e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 -3.55936e+01 1.96760e-04 DD step 4094999 load imb.: force 19.0% Step Time Lambda 4095000 81900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14332e+03 1.22673e+04 2.82437e+01 5.58737e+01 -9.07253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42645e+04 -1.52184e+04 -1.24713e+05 3.15416e+04 -9.31718e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 -3.40549e+01 1.91809e-04 DD step 4095499 load imb.: force 19.0% Step Time Lambda 4095500 81910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19888e+03 1.24497e+04 3.14672e+01 7.85133e+01 -9.10483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46670e+04 -1.53870e+04 -1.25344e+05 3.13691e+04 -9.39746e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 -9.81533e+01 2.06413e-04 DD step 4095999 load imb.: force 18.8% Step Time Lambda 4096000 81920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15716e+03 1.22664e+04 2.89696e+01 5.28528e+01 -9.12118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45968e+04 -1.52922e+04 -1.25595e+05 3.12447e+04 -9.43506e+04 Temperature Pressure (bar) Constr. rmsd 2.98871e+02 -2.26904e+01 1.96274e-04 DD step 4096499 load imb.: force 21.5% Step Time Lambda 4096500 81930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13144e+03 1.21182e+04 3.13277e+01 5.09193e+01 -9.14910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43856e+04 -1.51712e+04 -1.25716e+05 3.14604e+04 -9.42555e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 5.66712e+01 1.93533e-04 DD step 4096999 load imb.: force 21.2% Step Time Lambda 4097000 81940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18482e+03 1.21544e+04 2.03638e+01 8.00709e+01 -9.13383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42247e+04 -1.51674e+04 -1.25291e+05 3.10096e+04 -9.42812e+04 Temperature Pressure (bar) Constr. rmsd 2.96622e+02 -2.40502e+00 2.03187e-04 DD step 4097499 load imb.: force 17.9% Step Time Lambda 4097500 81950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02461e+03 1.25574e+04 1.28433e+01 5.47510e+01 -9.05671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46670e+04 -1.52297e+04 -1.24814e+05 3.16527e+04 -9.31616e+04 Temperature Pressure (bar) Constr. rmsd 3.02773e+02 -6.76126e+01 1.90664e-04 DD step 4097999 load imb.: force 19.0% Step Time Lambda 4098000 81960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05144e+03 1.22439e+04 3.44194e+01 5.65404e+01 -9.06663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44984e+04 -1.52191e+04 -1.24998e+05 3.11941e+04 -9.38034e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 2.96188e+01 1.98381e-04 DD step 4098499 load imb.: force 21.1% Step Time Lambda 4098500 81970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02870e+03 1.22740e+04 4.48493e+01 6.71546e+01 -9.09210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50575e+04 -1.51852e+04 -1.25749e+05 3.09188e+04 -9.48302e+04 Temperature Pressure (bar) Constr. rmsd 2.95753e+02 -5.11482e+00 1.94550e-04 DD step 4098999 load imb.: force 18.5% Step Time Lambda 4099000 81980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16404e+03 1.23180e+04 2.79415e+01 4.93933e+01 -9.06761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46972e+04 -1.53086e+04 -1.25122e+05 3.13552e+04 -9.37673e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 -6.95815e+01 1.97309e-04 DD step 4099499 load imb.: force 19.3% Step Time Lambda 4099500 81990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13751e+03 1.22165e+04 2.39643e+01 5.75874e+01 -9.05261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45386e+04 -1.53745e+04 -1.25004e+05 3.09279e+04 -9.40757e+04 Temperature Pressure (bar) Constr. rmsd 2.95841e+02 1.32913e+01 1.99844e-04 DD step 4099999 load imb.: force 20.9% Step Time Lambda 4100000 82000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11209e+03 1.25876e+04 1.47475e+01 5.01809e+01 -9.10949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52168e+04 -1.55248e+04 -1.26072e+05 3.13288e+04 -9.47431e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 -3.37640e+00 1.99619e-04 DD step 4100499 load imb.: force 20.4% Step Time Lambda 4100500 82010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05270e+03 1.23294e+04 3.36106e+01 6.39214e+01 -9.06600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52740e+04 -1.53175e+04 -1.25772e+05 3.12960e+04 -9.44760e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 -1.19318e+01 2.02271e-04 DD step 4100999 load imb.: force 19.1% Step Time Lambda 4101000 82020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07402e+03 1.22989e+04 2.97043e+01 5.20904e+01 -9.10842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49512e+04 -1.53290e+04 -1.25910e+05 3.11918e+04 -9.47180e+04 Temperature Pressure (bar) Constr. rmsd 2.98364e+02 -3.44031e+01 1.89366e-04 DD step 4101499 load imb.: force 23.9% Step Time Lambda 4101500 82030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22120e+03 1.23341e+04 1.62200e+01 5.07352e+01 -9.08541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49698e+04 -1.53732e+04 -1.25575e+05 3.14647e+04 -9.41101e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 3.88687e-01 1.95827e-04 DD step 4101999 load imb.: force 17.7% Step Time Lambda 4102000 82040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97025e+03 1.24619e+04 3.08769e+01 7.23553e+01 -9.08937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55575e+04 -1.53208e+04 -1.26237e+05 3.17950e+04 -9.44416e+04 Temperature Pressure (bar) Constr. rmsd 3.04135e+02 6.17235e+01 2.04598e-04 DD step 4102499 load imb.: force 19.2% Step Time Lambda 4102500 82050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14308e+03 1.24796e+04 3.17617e+01 5.95373e+01 -9.08963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52016e+04 -1.53145e+04 -1.25698e+05 3.10740e+04 -9.46243e+04 Temperature Pressure (bar) Constr. rmsd 2.97237e+02 1.19523e+01 1.99284e-04 DD step 4102999 load imb.: force 20.1% Step Time Lambda 4103000 82060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07366e+03 1.23821e+04 3.66657e+01 5.96670e+01 -9.09577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50082e+04 -1.53694e+04 -1.25783e+05 3.15686e+04 -9.42146e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 -7.06999e+01 1.95584e-04 DD step 4103499 load imb.: force 19.3% Step Time Lambda 4103500 82070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18748e+03 1.23215e+04 4.46361e+01 6.65209e+01 -9.16987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42557e+04 -1.53095e+04 -1.25644e+05 3.15293e+04 -9.41145e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 9.24722e+01 1.94636e-04 DD step 4103999 load imb.: force 18.2% Step Time Lambda 4104000 82080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30190e+03 1.23025e+04 2.44520e+01 9.00499e+01 -9.07362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48376e+04 -1.53237e+04 -1.25178e+05 3.17323e+04 -9.34462e+04 Temperature Pressure (bar) Constr. rmsd 3.03535e+02 1.27411e+01 1.96364e-04 DD step 4104499 load imb.: force 19.0% Step Time Lambda 4104500 82090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11363e+03 1.23508e+04 1.67659e+01 6.88637e+01 -9.11719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49033e+04 -1.52698e+04 -1.25795e+05 3.16926e+04 -9.41024e+04 Temperature Pressure (bar) Constr. rmsd 3.03155e+02 -2.87123e+01 1.88846e-04 DD step 4104999 load imb.: force 19.1% Step Time Lambda 4105000 82100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99549e+03 1.21514e+04 3.40373e+01 5.35298e+01 -9.11240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48632e+04 -1.51828e+04 -1.25936e+05 3.20411e+04 -9.38944e+04 Temperature Pressure (bar) Constr. rmsd 3.06489e+02 2.22346e+01 1.99796e-04 DD step 4105499 load imb.: force 19.4% Step Time Lambda 4105500 82110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09789e+03 1.24477e+04 1.91873e+01 6.51533e+01 -9.11307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44998e+04 -1.53299e+04 -1.25331e+05 3.14631e+04 -9.38674e+04 Temperature Pressure (bar) Constr. rmsd 3.00960e+02 5.40011e+01 1.97226e-04 DD step 4105999 load imb.: force 19.8% Step Time Lambda 4106000 82120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95589e+03 1.25062e+04 2.21641e+01 4.90584e+01 -9.12895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41688e+04 -1.53284e+04 -1.25253e+05 3.19760e+04 -9.32773e+04 Temperature Pressure (bar) Constr. rmsd 3.05866e+02 3.36075e+01 2.15564e-04 DD step 4106499 load imb.: force 18.2% Step Time Lambda 4106500 82130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05284e+03 1.24820e+04 2.40302e+01 5.88995e+01 -9.16688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48737e+04 -1.52488e+04 -1.26173e+05 3.19218e+04 -9.42517e+04 Temperature Pressure (bar) Constr. rmsd 3.05348e+02 -4.36597e+01 2.00777e-04 DD step 4106999 load imb.: force 17.7% Step Time Lambda 4107000 82140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10624e+03 1.21838e+04 2.42496e+01 6.10415e+01 -9.17677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45801e+04 -1.52694e+04 -1.26242e+05 3.09727e+04 -9.52692e+04 Temperature Pressure (bar) Constr. rmsd 2.96269e+02 -4.41070e+01 1.94761e-04 DD step 4107499 load imb.: force 19.6% Step Time Lambda 4107500 82150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02985e+03 1.23979e+04 2.82724e+01 5.67593e+01 -9.09858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52699e+04 -1.53092e+04 -1.26052e+05 3.11293e+04 -9.49229e+04 Temperature Pressure (bar) Constr. rmsd 2.97767e+02 -6.22017e+01 1.98757e-04 DD step 4107999 load imb.: force 20.2% Step Time Lambda 4108000 82160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96559e+03 1.23377e+04 3.41231e+01 7.39757e+01 -9.07465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48914e+04 -1.52100e+04 -1.25436e+05 3.10858e+04 -9.43506e+04 Temperature Pressure (bar) Constr. rmsd 2.97351e+02 1.36240e+01 1.94832e-04 DD step 4108499 load imb.: force 20.2% Step Time Lambda 4108500 82170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19576e+03 1.23643e+04 2.35761e+01 5.31414e+01 -9.09257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54587e+04 -1.53868e+04 -1.26134e+05 3.12185e+04 -9.49159e+04 Temperature Pressure (bar) Constr. rmsd 2.98620e+02 1.00146e+02 2.01788e-04 DD step 4108999 load imb.: force 18.4% Step Time Lambda 4109000 82180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07329e+03 1.21686e+04 3.90305e+01 4.54074e+01 -9.15150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41985e+04 -1.53473e+04 -1.25734e+05 3.14963e+04 -9.42381e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 5.39511e+01 2.00348e-04 DD step 4109499 load imb.: force 21.9% Step Time Lambda 4109500 82190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11790e+03 1.23503e+04 5.42302e+01 8.40350e+01 -9.13145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50237e+04 -1.53885e+04 -1.26120e+05 3.15158e+04 -9.46043e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 3.25489e+01 1.84541e-04 DD step 4109999 load imb.: force 22.2% Step Time Lambda 4110000 82200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15605e+03 1.20579e+04 4.16367e+01 4.80845e+01 -9.08967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43866e+04 -1.53519e+04 -1.25332e+05 3.20858e+04 -9.32457e+04 Temperature Pressure (bar) Constr. rmsd 3.06917e+02 1.27544e+02 1.95286e-04 DD step 4110499 load imb.: force 19.1% Step Time Lambda 4110500 82210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30118e+03 1.20749e+04 4.16562e+01 5.43172e+01 -9.16606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41416e+04 -1.51603e+04 -1.25490e+05 3.16268e+04 -9.38637e+04 Temperature Pressure (bar) Constr. rmsd 3.02526e+02 7.63247e+01 1.97254e-04 DD step 4110999 load imb.: force 19.8% Step Time Lambda 4111000 82220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11351e+03 1.22689e+04 1.90365e+01 7.29626e+01 -9.10935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48397e+04 -1.53507e+04 -1.25809e+05 3.09025e+04 -9.49069e+04 Temperature Pressure (bar) Constr. rmsd 2.95598e+02 -6.34486e+01 1.93736e-04 DD step 4111499 load imb.: force 18.8% Step Time Lambda 4111500 82230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05360e+03 1.22679e+04 1.61517e+01 5.50910e+01 -9.15273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46108e+04 -1.51976e+04 -1.25943e+05 3.14235e+04 -9.45193e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 -8.41902e+01 1.90106e-04 DD step 4111999 load imb.: force 18.1% Step Time Lambda 4112000 82240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28435e+03 1.23529e+04 2.75362e+01 6.57386e+01 -9.09960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47114e+04 -1.54072e+04 -1.25384e+05 3.13682e+04 -9.40159e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 2.44946e+01 1.96274e-04 DD step 4112499 load imb.: force 17.1% Step Time Lambda 4112500 82250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96760e+03 1.20865e+04 3.94825e+01 7.30082e+01 -9.10285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46069e+04 -1.51533e+04 -1.25622e+05 3.11171e+04 -9.45050e+04 Temperature Pressure (bar) Constr. rmsd 2.97650e+02 -4.00552e+01 1.90824e-04 DD step 4112999 load imb.: force 21.0% Step Time Lambda 4113000 82260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01147e+03 1.22735e+04 2.88673e+01 7.02155e+01 -9.11592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46691e+04 -1.53052e+04 -1.25749e+05 3.11334e+04 -9.46160e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 -1.10509e+02 2.03833e-04 DD step 4113499 load imb.: force 17.1% Step Time Lambda 4113500 82270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31412e+03 1.21783e+04 3.67951e+01 4.91378e+01 -9.14098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52046e+04 -1.52045e+04 -1.26241e+05 3.11612e+04 -9.50794e+04 Temperature Pressure (bar) Constr. rmsd 2.98072e+02 4.17138e+01 1.84475e-04 DD step 4113999 load imb.: force 21.9% Step Time Lambda 4114000 82280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97114e+03 1.23325e+04 5.03904e+01 7.09895e+01 -9.11605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53365e+04 -1.52733e+04 -1.26345e+05 3.14643e+04 -9.48810e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 -3.26639e+00 2.00313e-04 DD step 4114499 load imb.: force 18.4% Step Time Lambda 4114500 82290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96779e+03 1.22127e+04 2.78804e+01 6.27086e+01 -9.09171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48923e+04 -1.52974e+04 -1.25836e+05 3.13277e+04 -9.45079e+04 Temperature Pressure (bar) Constr. rmsd 2.99665e+02 -2.57907e+01 1.91575e-04 DD step 4114999 load imb.: force 17.6% Step Time Lambda 4115000 82300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25954e+03 1.22800e+04 2.22381e+01 5.52387e+01 -9.12226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51182e+04 -1.53249e+04 -1.26049e+05 3.19753e+04 -9.40732e+04 Temperature Pressure (bar) Constr. rmsd 3.05860e+02 -1.46645e+01 2.05346e-04 DD step 4115499 load imb.: force 19.0% Step Time Lambda 4115500 82310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95183e+03 1.22949e+04 2.02775e+01 7.33640e+01 -9.09027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46454e+04 -1.52003e+04 -1.25408e+05 3.10624e+04 -9.43456e+04 Temperature Pressure (bar) Constr. rmsd 2.97127e+02 4.16753e+00 2.00405e-04 DD step 4115999 load imb.: force 15.8% Step Time Lambda 4116000 82320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98510e+03 1.22786e+04 4.19023e+01 4.48008e+01 -9.09763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44145e+04 -1.53602e+04 -1.25401e+05 3.15137e+04 -9.38869e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 -5.25671e+00 1.91387e-04 DD step 4116499 load imb.: force 19.3% Step Time Lambda 4116500 82330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98662e+03 1.23389e+04 3.89809e+01 6.18513e+01 -9.11872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46546e+04 -1.52371e+04 -1.25653e+05 3.17123e+04 -9.39402e+04 Temperature Pressure (bar) Constr. rmsd 3.03344e+02 -2.08147e+01 2.09128e-04 DD step 4116999 load imb.: force 19.0% Step Time Lambda 4117000 82340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21959e+03 1.21090e+04 2.92913e+01 5.95472e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42584e+04 -1.52905e+04 -1.25499e+05 3.10879e+04 -9.44107e+04 Temperature Pressure (bar) Constr. rmsd 2.97371e+02 -2.49931e+00 1.92086e-04 DD step 4117499 load imb.: force 19.2% Step Time Lambda 4117500 82350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05856e+03 1.23382e+04 2.45387e+01 6.79893e+01 -9.14585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52602e+04 -1.53413e+04 -1.26571e+05 3.20160e+04 -9.45547e+04 Temperature Pressure (bar) Constr. rmsd 3.06248e+02 5.74480e-01 1.92139e-04 DD step 4117999 load imb.: force 17.5% Step Time Lambda 4118000 82360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03730e+03 1.23594e+04 3.46088e+01 5.54875e+01 -9.09276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52035e+04 -1.53298e+04 -1.25974e+05 3.13223e+04 -9.46518e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 -3.64736e+01 1.98473e-04 DD step 4118499 load imb.: force 19.8% Step Time Lambda 4118500 82370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10749e+03 1.21941e+04 2.50783e+01 8.49353e+01 -9.10858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47571e+04 -1.52034e+04 -1.25635e+05 3.07379e+04 -9.48968e+04 Temperature Pressure (bar) Constr. rmsd 2.94023e+02 -6.40656e+01 1.91895e-04 DD step 4118999 load imb.: force 19.8% Step Time Lambda 4119000 82380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01366e+03 1.23751e+04 2.12426e+01 4.94456e+01 -9.11600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50688e+04 -1.53852e+04 -1.26155e+05 3.14656e+04 -9.46889e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 -1.01120e+01 2.02409e-04 DD step 4119499 load imb.: force 24.1% Step Time Lambda 4119500 82390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04487e+03 1.24069e+04 2.26085e+01 5.83874e+01 -9.12120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51652e+04 -1.53866e+04 -1.26231e+05 3.07293e+04 -9.55017e+04 Temperature Pressure (bar) Constr. rmsd 2.93941e+02 3.45272e+01 1.95441e-04 DD step 4119999 load imb.: force 21.3% Step Time Lambda 4120000 82400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29536e+03 1.24721e+04 3.54658e+01 5.91210e+01 -9.11539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53522e+04 -1.54044e+04 -1.26048e+05 3.11157e+04 -9.49326e+04 Temperature Pressure (bar) Constr. rmsd 2.97637e+02 -5.67115e+01 1.96525e-04 DD step 4120499 load imb.: force 24.1% Step Time Lambda 4120500 82410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04277e+03 1.21984e+04 1.46166e+01 5.40629e+01 -9.07750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45088e+04 -1.51482e+04 -1.25122e+05 3.13484e+04 -9.37736e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 8.28940e+01 2.12387e-04 DD step 4120999 load imb.: force 21.5% Step Time Lambda 4121000 82420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19990e+03 1.23819e+04 2.65293e+01 6.06324e+01 -9.10639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46580e+04 -1.53567e+04 -1.25410e+05 3.16671e+04 -9.37424e+04 Temperature Pressure (bar) Constr. rmsd 3.02912e+02 -9.62255e+01 1.99858e-04 DD step 4121499 load imb.: force 20.9% Step Time Lambda 4121500 82430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99196e+03 1.24175e+04 3.60928e+01 5.75011e+01 -9.12991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49573e+04 -1.52046e+04 -1.25958e+05 3.09985e+04 -9.49595e+04 Temperature Pressure (bar) Constr. rmsd 2.96516e+02 -9.12196e+01 1.88262e-04 DD step 4121999 load imb.: force 20.4% Step Time Lambda 4122000 82440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12165e+03 1.23413e+04 2.78751e+01 5.66060e+01 -9.09627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43604e+04 -1.53026e+04 -1.25078e+05 3.12450e+04 -9.38333e+04 Temperature Pressure (bar) Constr. rmsd 2.98874e+02 3.37004e+01 1.96961e-04 DD step 4122499 load imb.: force 18.4% Step Time Lambda 4122500 82450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03957e+03 1.22059e+04 3.14575e+01 6.40428e+01 -9.14503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44942e+04 -1.51519e+04 -1.25756e+05 3.14139e+04 -9.43416e+04 Temperature Pressure (bar) Constr. rmsd 3.00490e+02 2.95590e+01 2.16811e-04 DD step 4122999 load imb.: force 21.2% Step Time Lambda 4123000 82460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04930e+03 1.23621e+04 2.32727e+01 7.41157e+01 -9.14236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44868e+04 -1.53131e+04 -1.25715e+05 3.11931e+04 -9.45215e+04 Temperature Pressure (bar) Constr. rmsd 2.98377e+02 -3.66213e+01 1.95538e-04 DD step 4123499 load imb.: force 22.9% Step Time Lambda 4123500 82470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23236e+03 1.22191e+04 3.01386e+01 6.39379e+01 -9.09473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49450e+04 -1.54335e+04 -1.25780e+05 3.13791e+04 -9.44012e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 4.35831e+01 2.00368e-04 DD step 4123999 load imb.: force 19.6% Step Time Lambda 4124000 82480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16972e+03 1.21953e+04 3.28644e+01 4.34701e+01 -9.10134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44765e+04 -1.53393e+04 -1.25388e+05 3.09154e+04 -9.44724e+04 Temperature Pressure (bar) Constr. rmsd 2.95720e+02 -5.58356e+01 1.96001e-04 DD step 4124499 load imb.: force 17.4% Step Time Lambda 4124500 82490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06098e+03 1.23894e+04 2.68853e+01 6.49318e+01 -9.14212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49302e+04 -1.53541e+04 -1.26163e+05 3.14757e+04 -9.46876e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 5.95924e+01 1.87471e-04 DD step 4124999 load imb.: force 17.5% Step Time Lambda 4125000 82500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04665e+03 1.21216e+04 3.62428e+01 8.12384e+01 -9.10787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43705e+04 -1.51926e+04 -1.25356e+05 3.17448e+04 -9.36111e+04 Temperature Pressure (bar) Constr. rmsd 3.03655e+02 1.93431e+01 1.94692e-04 DD step 4125499 load imb.: force 18.2% Step Time Lambda 4125500 82510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17247e+03 1.22649e+04 2.85254e+01 7.23110e+01 -9.10438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47772e+04 -1.52220e+04 -1.25505e+05 3.14945e+04 -9.40103e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 2.55147e+01 1.84494e-04 DD step 4125999 load imb.: force 20.8% Step Time Lambda 4126000 82520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31731e+03 1.23694e+04 3.90439e+01 3.93356e+01 -9.12812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48244e+04 -1.53169e+04 -1.25657e+05 3.10228e+04 -9.46346e+04 Temperature Pressure (bar) Constr. rmsd 2.96748e+02 -6.10602e+01 1.92426e-04 DD step 4126499 load imb.: force 19.2% Step Time Lambda 4126500 82530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01493e+03 1.22039e+04 3.32925e+01 5.45309e+01 -9.10861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48221e+04 -1.53851e+04 -1.25987e+05 3.15969e+04 -9.43896e+04 Temperature Pressure (bar) Constr. rmsd 3.02240e+02 -5.25897e+01 2.04020e-04 DD step 4126999 load imb.: force 17.7% Step Time Lambda 4127000 82540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91547e+03 1.22554e+04 3.25067e+01 6.47164e+01 -9.18121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49512e+04 -1.52143e+04 -1.26710e+05 3.14072e+04 -9.53024e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 4.21871e+01 1.96036e-04 DD step 4127499 load imb.: force 18.2% Step Time Lambda 4127500 82550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02540e+03 1.22602e+04 3.32365e+01 4.55026e+01 -9.16143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49701e+04 -1.52796e+04 -1.26500e+05 3.14901e+04 -9.50095e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 -2.55792e+00 2.00530e-04 DD step 4127999 load imb.: force 18.9% Step Time Lambda 4128000 82560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14203e+03 1.21856e+04 2.62422e+01 6.86579e+01 -9.12314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48977e+04 -1.51882e+04 -1.25895e+05 3.15051e+04 -9.43897e+04 Temperature Pressure (bar) Constr. rmsd 3.01362e+02 -4.56899e+01 1.97669e-04 DD step 4128499 load imb.: force 18.9% Step Time Lambda 4128500 82570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16512e+03 1.22459e+04 3.45232e+01 5.67981e+01 -9.15239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45633e+04 -1.54046e+04 -1.25989e+05 3.12872e+04 -9.47022e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 -4.95919e+01 1.93438e-04 DD step 4128999 load imb.: force 20.2% Step Time Lambda 4129000 82580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11663e+03 1.23303e+04 2.19606e+01 6.77425e+01 -9.09626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56404e+04 -1.53719e+04 -1.26438e+05 3.15773e+04 -9.48610e+04 Temperature Pressure (bar) Constr. rmsd 3.02052e+02 -1.98748e+01 1.94672e-04 DD step 4129499 load imb.: force 20.5% Step Time Lambda 4129500 82590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10348e+03 1.24336e+04 3.78294e+01 7.43470e+01 -9.13243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46026e+04 -1.53268e+04 -1.25605e+05 3.10679e+04 -9.45366e+04 Temperature Pressure (bar) Constr. rmsd 2.97180e+02 -2.82513e+01 1.95301e-04 DD step 4129999 load imb.: force 19.8% Step Time Lambda 4130000 82600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15135e+03 1.21255e+04 2.96967e+01 6.19875e+01 -9.12674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45294e+04 -1.53841e+04 -1.25812e+05 3.12997e+04 -9.45125e+04 Temperature Pressure (bar) Constr. rmsd 2.99397e+02 3.86065e-01 1.94870e-04 DD step 4130499 load imb.: force 20.9% Step Time Lambda 4130500 82610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07225e+03 1.22398e+04 2.36222e+01 6.55665e+01 -9.11593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52247e+04 -1.53659e+04 -1.26349e+05 3.14153e+04 -9.49333e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 -2.51724e+01 2.03884e-04 DD step 4130999 load imb.: force 17.9% Step Time Lambda 4131000 82620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15563e+03 1.22009e+04 3.80445e+01 5.50547e+01 -9.14526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47159e+04 -1.51373e+04 -1.25856e+05 3.15359e+04 -9.43203e+04 Temperature Pressure (bar) Constr. rmsd 3.01656e+02 -5.10357e+01 1.94741e-04 DD step 4131499 load imb.: force 18.7% Step Time Lambda 4131500 82630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11061e+03 1.22721e+04 2.50792e+01 6.70248e+01 -9.06675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54237e+04 -1.52858e+04 -1.25902e+05 3.14506e+04 -9.44516e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 1.28009e+02 2.03527e-04 DD step 4131999 load imb.: force 19.3% Step Time Lambda 4132000 82640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92311e+03 1.23004e+04 2.57572e+01 7.15328e+01 -9.12129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50435e+04 -1.52172e+04 -1.26153e+05 3.11847e+04 -9.49680e+04 Temperature Pressure (bar) Constr. rmsd 2.98297e+02 4.58664e+00 1.94774e-04 DD step 4132499 load imb.: force 21.5% Step Time Lambda 4132500 82650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98147e+03 1.24396e+04 3.09601e+01 6.56801e+01 -9.06770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56769e+04 -1.53726e+04 -1.26209e+05 3.11502e+04 -9.50586e+04 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 4.63347e+00 1.82452e-04 DD step 4132999 load imb.: force 16.9% Step Time Lambda 4133000 82660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04592e+03 1.23984e+04 4.01965e+01 5.38600e+01 -9.15137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44071e+04 -1.53398e+04 -1.25722e+05 3.14855e+04 -9.42368e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 -2.25256e+01 1.95482e-04 DD step 4133499 load imb.: force 21.1% Step Time Lambda 4133500 82670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11497e+03 1.21454e+04 1.41518e+01 5.70591e+01 -9.11108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42644e+04 -1.51464e+04 -1.25190e+05 3.09959e+04 -9.41941e+04 Temperature Pressure (bar) Constr. rmsd 2.96491e+02 -8.49803e+00 1.96703e-04 DD step 4133999 load imb.: force 24.6% Step Time Lambda 4134000 82680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02610e+03 1.20538e+04 2.26690e+01 6.76883e+01 -9.11686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43926e+04 -1.51581e+04 -1.25549e+05 3.15607e+04 -9.39883e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 5.23257e+00 2.06683e-04 DD step 4134499 load imb.: force 18.0% Step Time Lambda 4134500 82690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11375e+03 1.19741e+04 2.38641e+01 5.23248e+01 -9.10022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39510e+04 -1.51361e+04 -1.24925e+05 3.15327e+04 -9.33925e+04 Temperature Pressure (bar) Constr. rmsd 3.01626e+02 -1.29427e+01 2.12180e-04 DD step 4134999 load imb.: force 19.7% Step Time Lambda 4135000 82700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97017e+03 1.23222e+04 3.06895e+01 8.14688e+01 -9.08347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49035e+04 -1.52872e+04 -1.25621e+05 3.15322e+04 -9.40887e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 1.13405e+01 1.85654e-04 DD step 4135499 load imb.: force 18.5% Step Time Lambda 4135500 82710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95437e+03 1.23578e+04 2.27839e+01 6.06374e+01 -9.12459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43048e+04 -1.52017e+04 -1.25357e+05 3.12509e+04 -9.41058e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 2.72549e+01 1.96229e-04 DD step 4135999 load imb.: force 22.6% Step Time Lambda 4136000 82720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10345e+03 1.22379e+04 3.09262e+01 5.92630e+01 -9.11132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42006e+04 -1.51711e+04 -1.25053e+05 3.14679e+04 -9.35854e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 -8.55068e+01 1.90011e-04 DD step 4136499 load imb.: force 19.9% Step Time Lambda 4136500 82730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04623e+03 1.22754e+04 2.14623e+01 6.55887e+01 -9.12508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47150e+04 -1.53309e+04 -1.25888e+05 3.14175e+04 -9.44706e+04 Temperature Pressure (bar) Constr. rmsd 3.00523e+02 -1.99070e+01 1.92346e-04 DD step 4136999 load imb.: force 21.7% Step Time Lambda 4137000 82740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99788e+03 1.22757e+04 4.29668e+01 6.10420e+01 -9.07781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44307e+04 -1.50689e+04 -1.24900e+05 3.17372e+04 -9.31629e+04 Temperature Pressure (bar) Constr. rmsd 3.03581e+02 -3.07647e+00 2.02448e-04 DD step 4137499 load imb.: force 19.1% Step Time Lambda 4137500 82750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21679e+03 1.22584e+04 2.77403e+01 4.86554e+01 -9.10568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49153e+04 -1.52048e+04 -1.25625e+05 3.16117e+04 -9.40137e+04 Temperature Pressure (bar) Constr. rmsd 3.02381e+02 9.49404e+01 2.00559e-04 DD step 4137999 load imb.: force 21.7% Step Time Lambda 4138000 82760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97444e+03 1.21773e+04 2.96905e+01 9.14621e+01 -9.08156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47057e+04 -1.51560e+04 -1.25404e+05 3.10914e+04 -9.43130e+04 Temperature Pressure (bar) Constr. rmsd 2.97405e+02 -3.10766e+00 1.90637e-04 DD step 4138499 load imb.: force 19.2% Step Time Lambda 4138500 82770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03778e+03 1.22588e+04 3.69706e+01 6.92670e+01 -9.11525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45561e+04 -1.52152e+04 -1.25521e+05 3.10637e+04 -9.44572e+04 Temperature Pressure (bar) Constr. rmsd 2.97139e+02 2.63771e+01 1.94399e-04 DD step 4138999 load imb.: force 17.3% Step Time Lambda 4139000 82780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01934e+03 1.23065e+04 3.02823e+01 4.64817e+01 -9.13849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49138e+04 -1.51168e+04 -1.26013e+05 3.09935e+04 -9.50194e+04 Temperature Pressure (bar) Constr. rmsd 2.96468e+02 -7.34091e+01 1.89110e-04 DD step 4139499 load imb.: force 20.6% Step Time Lambda 4139500 82790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25818e+03 1.20220e+04 3.03345e+01 6.62974e+01 -9.08482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43438e+04 -1.52194e+04 -1.25035e+05 3.13620e+04 -9.36726e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 1.53240e+01 1.90241e-04 DD step 4139999 load imb.: force 18.9% Step Time Lambda 4140000 82800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12453e+03 1.21189e+04 3.09715e+01 7.26663e+01 -9.11764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43296e+04 -1.51115e+04 -1.25271e+05 3.18482e+04 -9.34223e+04 Temperature Pressure (bar) Constr. rmsd 3.04644e+02 2.65244e+00 1.94751e-04 DD step 4140499 load imb.: force 22.0% Step Time Lambda 4140500 82810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95798e+03 1.24177e+04 1.60138e+01 5.17427e+01 -9.10651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48048e+04 -1.51832e+04 -1.25610e+05 3.16046e+04 -9.40051e+04 Temperature Pressure (bar) Constr. rmsd 3.02314e+02 6.08763e+01 1.92232e-04 DD step 4140999 load imb.: force 18.7% Step Time Lambda 4141000 82820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18521e+03 1.22847e+04 5.42315e+01 7.23410e+01 -9.13754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42937e+04 -1.52405e+04 -1.25313e+05 3.15267e+04 -9.37864e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 -5.71047e+01 1.85871e-04 DD step 4141499 load imb.: force 23.5% Step Time Lambda 4141500 82830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00030e+03 1.21884e+04 4.13725e+01 8.43017e+01 -9.12509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47319e+04 -1.53156e+04 -1.25984e+05 3.13469e+04 -9.46370e+04 Temperature Pressure (bar) Constr. rmsd 2.99849e+02 1.90396e+01 1.99254e-04 DD step 4141999 load imb.: force 18.0% Step Time Lambda 4142000 82840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06017e+03 1.22820e+04 4.02339e+01 6.80331e+01 -9.08283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51949e+04 -1.52406e+04 -1.25813e+05 3.15395e+04 -9.42738e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 -1.43650e+01 2.03078e-04 DD step 4142499 load imb.: force 19.4% Step Time Lambda 4142500 82850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05371e+03 1.23179e+04 3.98746e+01 4.78440e+01 -9.11553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48530e+04 -1.52095e+04 -1.25759e+05 3.12241e+04 -9.45345e+04 Temperature Pressure (bar) Constr. rmsd 2.98673e+02 -2.01260e+01 2.04557e-04 DD step 4142999 load imb.: force 17.9% Step Time Lambda 4143000 82860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99025e+03 1.22349e+04 3.82481e+01 4.94356e+01 -9.10907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47755e+04 -1.52196e+04 -1.25773e+05 3.16487e+04 -9.41243e+04 Temperature Pressure (bar) Constr. rmsd 3.02735e+02 1.33157e+02 2.03030e-04 DD step 4143499 load imb.: force 20.2% Step Time Lambda 4143500 82870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95021e+03 1.22728e+04 3.35456e+01 5.71426e+01 -9.07276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48455e+04 -1.52546e+04 -1.25514e+05 3.14994e+04 -9.40145e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 -6.09345e+01 1.93574e-04 DD step 4143999 load imb.: force 19.2% Step Time Lambda 4144000 82880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15641e+03 1.22474e+04 4.31320e+01 6.92480e+01 -9.13275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51142e+04 -1.51810e+04 -1.26107e+05 3.13902e+04 -9.47164e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 1.88744e+01 2.05047e-04 DD step 4144499 load imb.: force 17.2% Step Time Lambda 4144500 82890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92346e+03 1.21432e+04 2.43856e+01 7.17910e+01 -9.07423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44482e+04 -1.50733e+04 -1.25101e+05 3.08941e+04 -9.42070e+04 Temperature Pressure (bar) Constr. rmsd 2.95517e+02 -1.09128e+02 1.89575e-04 DD step 4144999 load imb.: force 22.5% Step Time Lambda 4145000 82900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00825e+03 1.20700e+04 4.49636e+01 5.29459e+01 -9.04968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47734e+04 -1.51970e+04 -1.25291e+05 3.10639e+04 -9.42272e+04 Temperature Pressure (bar) Constr. rmsd 2.97141e+02 7.58156e+01 2.03848e-04 DD step 4145499 load imb.: force 18.4% Step Time Lambda 4145500 82910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35283e+03 1.22001e+04 1.51642e+01 6.26443e+01 -9.12106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45897e+04 -1.53614e+04 -1.25531e+05 3.18880e+04 -9.36429e+04 Temperature Pressure (bar) Constr. rmsd 3.05024e+02 1.08638e+02 2.06447e-04 DD step 4145999 load imb.: force 20.1% Step Time Lambda 4146000 82920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17723e+03 1.22627e+04 3.72547e+01 5.47461e+01 -9.09471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48795e+04 -1.52597e+04 -1.25554e+05 3.16697e+04 -9.38846e+04 Temperature Pressure (bar) Constr. rmsd 3.02936e+02 9.00033e+01 1.97855e-04 DD step 4146499 load imb.: force 21.4% Step Time Lambda 4146500 82930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06542e+03 1.22566e+04 2.89761e+01 5.35361e+01 -9.06418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52697e+04 -1.52719e+04 -1.25779e+05 3.15340e+04 -9.42450e+04 Temperature Pressure (bar) Constr. rmsd 3.01638e+02 -4.46457e+01 1.87563e-04 DD step 4146999 load imb.: force 18.7% Step Time Lambda 4147000 82940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04358e+03 1.22513e+04 3.50013e+01 4.93895e+01 -9.10359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37726e+04 -1.51019e+04 -1.24531e+05 3.15885e+04 -9.29426e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 2.00439e+01 1.97142e-04 DD step 4147499 load imb.: force 17.2% Step Time Lambda 4147500 82950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93424e+03 1.20527e+04 5.80535e+01 7.33660e+01 -9.13462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44802e+04 -1.51937e+04 -1.25902e+05 3.20887e+04 -9.38131e+04 Temperature Pressure (bar) Constr. rmsd 3.06944e+02 -1.16328e+01 2.00091e-04 DD step 4147999 load imb.: force 18.1% Step Time Lambda 4148000 82960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89655e+03 1.21277e+04 1.58026e+01 7.08410e+01 -9.09515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47391e+04 -1.51008e+04 -1.25680e+05 3.15658e+04 -9.41147e+04 Temperature Pressure (bar) Constr. rmsd 3.01942e+02 1.06568e+02 1.95881e-04 DD step 4148499 load imb.: force 18.0% Step Time Lambda 4148500 82970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03373e+03 1.21991e+04 2.30227e+01 4.85072e+01 -9.09493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54248e+04 -1.52291e+04 -1.26299e+05 3.09728e+04 -9.53261e+04 Temperature Pressure (bar) Constr. rmsd 2.96270e+02 -1.36766e+01 1.99178e-04 DD step 4148999 load imb.: force 17.5% Step Time Lambda 4149000 82980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05791e+03 1.21711e+04 3.13242e+01 6.62749e+01 -9.11949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48696e+04 -1.52069e+04 -1.25945e+05 3.14140e+04 -9.45308e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 9.53646e+01 2.00250e-04 DD step 4149499 load imb.: force 19.6% Step Time Lambda 4149500 82990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94970e+03 1.20980e+04 3.73722e+01 5.16030e+01 -9.09765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49011e+04 -1.51247e+04 -1.25866e+05 3.12273e+04 -9.46383e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 2.92514e+01 1.93103e-04 DD step 4149999 load imb.: force 20.1% Step Time Lambda 4150000 83000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94445e+03 1.19992e+04 4.10220e+01 6.13497e+01 -9.12328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48102e+04 -1.50825e+04 -1.26079e+05 3.17955e+04 -9.42840e+04 Temperature Pressure (bar) Constr. rmsd 3.04139e+02 4.64687e+01 2.02068e-04 DD step 4150499 load imb.: force 23.4% Step Time Lambda 4150500 83010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79255e+03 1.22838e+04 6.24518e+01 6.29356e+01 -9.07451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47709e+04 -1.50891e+04 -1.25403e+05 3.16807e+04 -9.37226e+04 Temperature Pressure (bar) Constr. rmsd 3.03042e+02 2.17748e+01 1.92429e-04 DD step 4150999 load imb.: force 18.6% Step Time Lambda 4151000 83020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99036e+03 1.23274e+04 4.21689e+01 8.69808e+01 -9.09363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43566e+04 -1.52981e+04 -1.25144e+05 3.13092e+04 -9.38349e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 3.60151e+01 1.99834e-04 DD step 4151499 load imb.: force 20.2% Step Time Lambda 4151500 83030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01569e+03 1.23377e+04 3.57491e+01 5.52419e+01 -9.14907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56717e+04 -1.52812e+04 -1.26999e+05 3.14572e+04 -9.55420e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 9.11284e+01 1.94476e-04 DD step 4151999 load imb.: force 20.3% Step Time Lambda 4152000 83040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85622e+03 1.22929e+04 2.82486e+01 4.13533e+01 -9.08783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51189e+04 -1.52087e+04 -1.25987e+05 3.13346e+04 -9.46526e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 1.02922e+02 1.97762e-04 DD step 4152499 load imb.: force 18.8% Step Time Lambda 4152500 83050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03854e+03 1.24030e+04 2.14266e+01 6.45055e+01 -9.10230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53239e+04 -1.53881e+04 -1.26208e+05 3.11635e+04 -9.50440e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 3.86068e+01 1.92090e-04 DD step 4152999 load imb.: force 18.2% Step Time Lambda 4153000 83060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10948e+03 1.20616e+04 4.71770e+01 5.38138e+01 -9.03207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46823e+04 -1.51033e+04 -1.24834e+05 3.08445e+04 -9.39896e+04 Temperature Pressure (bar) Constr. rmsd 2.95043e+02 2.87797e+01 1.89581e-04 DD step 4153499 load imb.: force 17.9% Step Time Lambda 4153500 83070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18703e+03 1.24066e+04 4.29388e+01 6.81005e+01 -9.11538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52230e+04 -1.53060e+04 -1.25978e+05 3.13861e+04 -9.45921e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 7.30683e+01 1.89237e-04 DD step 4153999 load imb.: force 17.8% Step Time Lambda 4154000 83080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05150e+03 1.24020e+04 5.62797e+01 5.31754e+01 -9.11815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55217e+04 -1.53275e+04 -1.26468e+05 3.12502e+04 -9.52176e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 -3.33445e+01 1.94807e-04 DD step 4154499 load imb.: force 18.4% Step Time Lambda 4154500 83090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04843e+03 1.21893e+04 6.13500e+01 9.50390e+01 -9.08259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41728e+04 -1.52540e+04 -1.24859e+05 3.14256e+04 -9.34330e+04 Temperature Pressure (bar) Constr. rmsd 3.00601e+02 6.56099e+00 1.85163e-04 DD step 4154999 load imb.: force 18.5% Step Time Lambda 4155000 83100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13347e+03 1.21347e+04 4.86121e+01 6.00308e+01 -9.12775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43770e+04 -1.52477e+04 -1.25525e+05 3.12961e+04 -9.42292e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 -4.60844e+01 1.86188e-04 DD step 4155499 load imb.: force 16.8% Step Time Lambda 4155500 83110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14420e+03 1.22302e+04 6.57645e+01 6.49687e+01 -9.16577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51931e+04 -1.52719e+04 -1.26618e+05 3.15716e+04 -9.50459e+04 Temperature Pressure (bar) Constr. rmsd 3.01998e+02 7.39186e+01 1.87553e-04 DD step 4155999 load imb.: force 17.4% Step Time Lambda 4156000 83120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35375e+03 1.22080e+04 3.44307e+01 6.35362e+01 -9.10529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47806e+04 -1.53414e+04 -1.25515e+05 3.17816e+04 -9.37335e+04 Temperature Pressure (bar) Constr. rmsd 3.04006e+02 8.26599e+00 2.00801e-04 DD step 4156499 load imb.: force 19.0% Step Time Lambda 4156500 83130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17843e+03 1.22199e+04 4.29577e+01 6.08874e+01 -9.07926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48688e+04 -1.52326e+04 -1.25392e+05 3.18790e+04 -9.35128e+04 Temperature Pressure (bar) Constr. rmsd 3.04938e+02 3.12851e+01 2.03626e-04 DD step 4156999 load imb.: force 17.9% Step Time Lambda 4157000 83140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05026e+03 1.23402e+04 4.52649e+01 7.82457e+01 -9.10434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47027e+04 -1.52615e+04 -1.25494e+05 3.13045e+04 -9.41891e+04 Temperature Pressure (bar) Constr. rmsd 2.99442e+02 2.11800e+00 2.01040e-04 DD step 4157499 load imb.: force 23.2% Step Time Lambda 4157500 83150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99393e+03 1.23361e+04 6.42085e+01 7.72367e+01 -9.13503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45011e+04 -1.53504e+04 -1.25730e+05 3.12512e+04 -9.44791e+04 Temperature Pressure (bar) Constr. rmsd 2.98933e+02 2.94749e+01 1.91279e-04 DD step 4157999 load imb.: force 17.8% Step Time Lambda 4158000 83160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89409e+03 1.22026e+04 4.67580e+01 4.40382e+01 -9.17648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40582e+04 -1.50447e+04 -1.25680e+05 3.08135e+04 -9.48667e+04 Temperature Pressure (bar) Constr. rmsd 2.94746e+02 4.19796e+01 1.91135e-04 DD step 4158499 load imb.: force 18.9% Step Time Lambda 4158500 83170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10423e+03 1.22348e+04 6.58803e+01 5.63632e+01 -9.11097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49632e+04 -1.53519e+04 -1.25964e+05 3.09915e+04 -9.49721e+04 Temperature Pressure (bar) Constr. rmsd 2.96449e+02 3.80190e+00 1.90512e-04 DD step 4158999 load imb.: force 19.0% Step Time Lambda 4159000 83180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05869e+03 1.22359e+04 3.97115e+01 6.51296e+01 -9.10442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54383e+04 -1.51403e+04 -1.26223e+05 3.09747e+04 -9.52487e+04 Temperature Pressure (bar) Constr. rmsd 2.96288e+02 5.53344e+01 1.92105e-04 DD step 4159499 load imb.: force 22.1% Step Time Lambda 4159500 83190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12265e+03 1.23087e+04 4.42083e+01 4.48495e+01 -9.12463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51515e+04 -1.53097e+04 -1.26187e+05 3.11341e+04 -9.50531e+04 Temperature Pressure (bar) Constr. rmsd 2.97813e+02 -1.40234e+01 1.94317e-04 DD step 4159999 load imb.: force 18.8% Step Time Lambda 4160000 83200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17488e+03 1.22141e+04 3.47345e+01 6.27775e+01 -9.12519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46775e+04 -1.52633e+04 -1.25706e+05 3.11081e+04 -9.45982e+04 Temperature Pressure (bar) Constr. rmsd 2.97564e+02 3.21539e+01 2.08292e-04 DD step 4160499 load imb.: force 17.8% Step Time Lambda 4160500 83210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78318e+03 1.21814e+04 2.41970e+01 8.00895e+01 -9.12439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47427e+04 -1.52249e+04 -1.26143e+05 3.12584e+04 -9.48843e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 -8.17802e+01 1.85139e-04 DD step 4160999 load imb.: force 21.1% Step Time Lambda 4161000 83220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18219e+03 1.21626e+04 4.53727e+01 7.21135e+01 -9.10201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47144e+04 -1.51698e+04 -1.25442e+05 3.14760e+04 -9.39661e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 -6.03750e+01 2.02269e-04 DD step 4161499 load imb.: force 18.1% Step Time Lambda 4161500 83230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08494e+03 1.22281e+04 4.51691e+01 5.22529e+01 -9.08799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46688e+04 -1.52053e+04 -1.25344e+05 3.10143e+04 -9.43292e+04 Temperature Pressure (bar) Constr. rmsd 2.96667e+02 1.10315e+02 2.01607e-04 DD step 4161999 load imb.: force 22.0% Step Time Lambda 4162000 83240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32222e+03 1.21015e+04 3.00477e+01 4.15487e+01 -9.14595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45931e+04 -1.52260e+04 -1.25783e+05 3.13990e+04 -9.43843e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 1.70508e+00 1.99554e-04 DD step 4162499 load imb.: force 19.9% Step Time Lambda 4162500 83250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18419e+03 1.22620e+04 3.77949e+01 6.05057e+01 -9.09728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55596e+04 -1.52683e+04 -1.26256e+05 3.17766e+04 -9.44794e+04 Temperature Pressure (bar) Constr. rmsd 3.03958e+02 3.39438e+01 2.03153e-04 DD step 4162999 load imb.: force 18.4% Step Time Lambda 4163000 83260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06772e+03 1.22448e+04 4.95065e+01 7.82371e+01 -9.07572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48000e+04 -1.53672e+04 -1.25484e+05 3.16682e+04 -9.38159e+04 Temperature Pressure (bar) Constr. rmsd 3.02922e+02 -6.29527e+01 1.93457e-04 DD step 4163499 load imb.: force 18.8% Step Time Lambda 4163500 83270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90802e+03 1.21130e+04 3.81640e+01 7.78040e+01 -9.06341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49089e+04 -1.51447e+04 -1.25551e+05 3.09945e+04 -9.45562e+04 Temperature Pressure (bar) Constr. rmsd 2.96477e+02 6.74329e+01 1.94176e-04 DD step 4163999 load imb.: force 20.8% Step Time Lambda 4164000 83280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95009e+03 1.23196e+04 3.47537e+01 6.60591e+01 -9.11985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45499e+04 -1.51943e+04 -1.25572e+05 3.14914e+04 -9.40807e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 6.01429e+01 1.95268e-04 DD step 4164499 load imb.: force 18.2% Step Time Lambda 4164500 83290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11510e+03 1.22526e+04 4.58436e+01 7.76132e+01 -9.15856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49782e+04 -1.52886e+04 -1.26361e+05 3.13822e+04 -9.49791e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 -8.21804e+00 1.90763e-04 DD step 4164999 load imb.: force 22.0% Step Time Lambda 4165000 83300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97145e+03 1.23270e+04 4.78007e+01 6.60659e+01 -9.15259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48796e+04 -1.52542e+04 -1.26247e+05 3.13469e+04 -9.49005e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 -2.60731e+01 1.90836e-04 DD step 4165499 load imb.: force 18.5% Step Time Lambda 4165500 83310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15271e+03 1.22251e+04 5.09634e+01 6.42305e+01 -9.05404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53949e+04 -1.53135e+04 -1.25756e+05 3.15171e+04 -9.42387e+04 Temperature Pressure (bar) Constr. rmsd 3.01477e+02 -3.49742e+01 1.98300e-04 DD step 4165999 load imb.: force 23.4% Step Time Lambda 4166000 83320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87400e+03 1.20392e+04 3.88191e+01 8.81902e+01 -9.15016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45515e+04 -1.50151e+04 -1.26028e+05 3.12827e+04 -9.47453e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 -1.90546e+01 2.03645e-04 DD step 4166499 load imb.: force 20.2% Step Time Lambda 4166500 83330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98179e+03 1.20708e+04 3.62531e+01 5.92112e+01 -9.07844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51143e+04 -1.52077e+04 -1.25958e+05 3.15073e+04 -9.44510e+04 Temperature Pressure (bar) Constr. rmsd 3.01383e+02 2.08513e+01 1.97974e-04 DD step 4166999 load imb.: force 18.0% Step Time Lambda 4167000 83340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11973e+03 1.22035e+04 4.09865e+01 6.58304e+01 -9.14319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49226e+04 -1.51471e+04 -1.26072e+05 3.15738e+04 -9.44978e+04 Temperature Pressure (bar) Constr. rmsd 3.02018e+02 -3.42490e+01 1.93458e-04 DD step 4167499 load imb.: force 19.9% Step Time Lambda 4167500 83350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11675e+03 1.23164e+04 2.49595e+01 3.83755e+01 -9.09050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51868e+04 -1.53729e+04 -1.25968e+05 3.15343e+04 -9.44339e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 -4.66884e+01 1.98146e-04 DD step 4167999 load imb.: force 17.0% Step Time Lambda 4168000 83360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18769e+03 1.22240e+04 3.59819e+01 6.54124e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45679e+04 -1.52197e+04 -1.25249e+05 3.22374e+04 -9.30120e+04 Temperature Pressure (bar) Constr. rmsd 3.08366e+02 -1.80204e+01 2.00441e-04 DD step 4168499 load imb.: force 18.6% Step Time Lambda 4168500 83370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04702e+03 1.23170e+04 5.41123e+01 6.68705e+01 -9.18492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44366e+04 -1.52740e+04 -1.26075e+05 3.13621e+04 -9.47127e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 -1.56035e+02 1.90817e-04 DD step 4168999 load imb.: force 20.5% Step Time Lambda 4169000 83380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04239e+03 1.23720e+04 4.43402e+01 5.54800e+01 -9.11051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54434e+04 -1.53105e+04 -1.26345e+05 3.13783e+04 -9.49667e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 -9.27068e+01 1.81223e-04 DD step 4169499 load imb.: force 20.1% Step Time Lambda 4169500 83390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02384e+03 1.20993e+04 4.40126e+01 5.31761e+01 -9.09624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43238e+04 -1.50748e+04 -1.25141e+05 3.17190e+04 -9.34217e+04 Temperature Pressure (bar) Constr. rmsd 3.03408e+02 -3.31284e+01 1.93911e-04 DD step 4169999 load imb.: force 20.8% Step Time Lambda 4170000 83400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26872e+03 1.23626e+04 4.19716e+01 4.41006e+01 -9.17357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47033e+04 -1.53215e+04 -1.26043e+05 3.16847e+04 -9.43584e+04 Temperature Pressure (bar) Constr. rmsd 3.03079e+02 -2.35890e+00 2.03770e-04 DD step 4170499 load imb.: force 22.4% Step Time Lambda 4170500 83410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07274e+03 1.22640e+04 4.04418e+01 5.09202e+01 -9.14142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49312e+04 -1.52342e+04 -1.26152e+05 3.09170e+04 -9.52346e+04 Temperature Pressure (bar) Constr. rmsd 2.95736e+02 -3.49038e+01 2.00648e-04 DD step 4170999 load imb.: force 18.9% Step Time Lambda 4171000 83420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11188e+03 1.23361e+04 2.98107e+01 5.84763e+01 -9.09458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54159e+04 -1.53622e+04 -1.26188e+05 3.16196e+04 -9.45679e+04 Temperature Pressure (bar) Constr. rmsd 3.02457e+02 -6.90713e+01 1.97132e-04 DD step 4171499 load imb.: force 17.0% Step Time Lambda 4171500 83430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18872e+03 1.22389e+04 2.47106e+01 6.77859e+01 -9.12926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49014e+04 -1.52345e+04 -1.25908e+05 3.16291e+04 -9.42793e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 -1.21364e+02 1.96227e-04 DD step 4171999 load imb.: force 17.0% Step Time Lambda 4172000 83440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85424e+03 1.23966e+04 4.31898e+01 6.04100e+01 -9.11833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49832e+04 -1.52833e+04 -1.26095e+05 3.18009e+04 -9.42946e+04 Temperature Pressure (bar) Constr. rmsd 3.04191e+02 -9.33626e+00 1.96326e-04 DD step 4172499 load imb.: force 17.3% Step Time Lambda 4172500 83450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17756e+03 1.21716e+04 4.37995e+01 7.00870e+01 -9.11967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48854e+04 -1.51740e+04 -1.25793e+05 3.13642e+04 -9.44289e+04 Temperature Pressure (bar) Constr. rmsd 3.00014e+02 -2.50206e+01 1.91247e-04 DD step 4172999 load imb.: force 16.6% Step Time Lambda 4173000 83460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08254e+03 1.19835e+04 3.74486e+01 5.24900e+01 -9.18095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45964e+04 -1.51146e+04 -1.26365e+05 3.11264e+04 -9.52381e+04 Temperature Pressure (bar) Constr. rmsd 2.97739e+02 9.67878e+01 1.90733e-04 DD step 4173499 load imb.: force 20.3% Step Time Lambda 4173500 83470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83680e+03 1.22609e+04 3.64033e+01 4.09881e+01 -9.08237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46267e+04 -1.51969e+04 -1.25472e+05 3.11332e+04 -9.43390e+04 Temperature Pressure (bar) Constr. rmsd 2.97805e+02 1.10524e+01 1.92883e-04 DD step 4173999 load imb.: force 19.5% Step Time Lambda 4174000 83480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95155e+03 1.23350e+04 3.55641e+01 5.85202e+01 -9.10702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48672e+04 -1.52583e+04 -1.25815e+05 3.14935e+04 -9.43216e+04 Temperature Pressure (bar) Constr. rmsd 3.01251e+02 -1.22996e+01 1.94096e-04 DD step 4174499 load imb.: force 21.3% Step Time Lambda 4174500 83490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08251e+03 1.22486e+04 4.81222e+01 6.74055e+01 -9.16226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51776e+04 -1.53038e+04 -1.26657e+05 3.15366e+04 -9.51208e+04 Temperature Pressure (bar) Constr. rmsd 3.01663e+02 -2.48126e+00 2.07498e-04 DD step 4174999 load imb.: force 19.9% Step Time Lambda 4175000 83500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20955e+03 1.21617e+04 3.95445e+01 4.71216e+01 -9.18915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40433e+04 -1.51640e+04 -1.25641e+05 3.12175e+04 -9.44234e+04 Temperature Pressure (bar) Constr. rmsd 2.98611e+02 9.81868e+01 1.97474e-04 DD step 4175499 load imb.: force 19.3% Step Time Lambda 4175500 83510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24056e+03 1.24173e+04 5.33101e+01 5.11052e+01 -9.08738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52381e+04 -1.53301e+04 -1.25680e+05 3.17410e+04 -9.39387e+04 Temperature Pressure (bar) Constr. rmsd 3.03618e+02 1.34179e+02 1.97725e-04 DD step 4175999 load imb.: force 18.6% Step Time Lambda 4176000 83520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97042e+03 1.21607e+04 4.02559e+01 5.85403e+01 -9.06903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49314e+04 -1.52214e+04 -1.25613e+05 3.13534e+04 -9.42598e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 6.61185e+01 1.89714e-04 DD step 4176499 load imb.: force 19.0% Step Time Lambda 4176500 83530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08658e+03 1.20913e+04 3.73440e+01 5.58559e+01 -9.15664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48087e+04 -1.50897e+04 -1.26194e+05 3.13657e+04 -9.48280e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 9.21324e+01 1.98630e-04 DD step 4176999 load imb.: force 19.0% Step Time Lambda 4177000 83540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84538e+03 1.24168e+04 3.64272e+01 6.71697e+01 -9.12091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47915e+04 -1.53772e+04 -1.26012e+05 3.17283e+04 -9.42837e+04 Temperature Pressure (bar) Constr. rmsd 3.03497e+02 -8.28089e+01 1.91676e-04 DD step 4177499 load imb.: force 19.6% Step Time Lambda 4177500 83550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06125e+03 1.23587e+04 3.73958e+01 6.90747e+01 -9.11997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49629e+04 -1.52153e+04 -1.25851e+05 3.08555e+04 -9.49960e+04 Temperature Pressure (bar) Constr. rmsd 2.95148e+02 -9.39029e+00 1.86191e-04 DD step 4177999 load imb.: force 18.3% Step Time Lambda 4178000 83560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16099e+03 1.21162e+04 7.79780e+01 7.13209e+01 -9.06511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51024e+04 -1.53124e+04 -1.25639e+05 3.16910e+04 -9.39484e+04 Temperature Pressure (bar) Constr. rmsd 3.03139e+02 4.10196e+01 2.02755e-04 DD step 4178499 load imb.: force 18.0% Step Time Lambda 4178500 83570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06051e+03 1.21388e+04 3.16677e+01 6.22832e+01 -9.13118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49421e+04 -1.51790e+04 -1.26140e+05 3.12373e+04 -9.49024e+04 Temperature Pressure (bar) Constr. rmsd 2.98800e+02 1.06345e+01 1.96723e-04 DD step 4178999 load imb.: force 19.5% Step Time Lambda 4179000 83580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88826e+03 1.24025e+04 4.90239e+01 6.46185e+01 -9.07218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52269e+04 -1.53609e+04 -1.25905e+05 3.17518e+04 -9.41534e+04 Temperature Pressure (bar) Constr. rmsd 3.03722e+02 -7.98978e+00 2.01046e-04 DD step 4179499 load imb.: force 19.0% Step Time Lambda 4179500 83590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18272e+03 1.22587e+04 5.25739e+01 7.88709e+01 -9.11896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48413e+04 -1.53707e+04 -1.25829e+05 3.12240e+04 -9.46047e+04 Temperature Pressure (bar) Constr. rmsd 2.98673e+02 -2.90997e+01 1.86061e-04 DD step 4179999 load imb.: force 18.6% Step Time Lambda 4180000 83600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04758e+03 1.24423e+04 4.65543e+01 7.44487e+01 -9.11091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55167e+04 -1.53370e+04 -1.26352e+05 3.16051e+04 -9.47469e+04 Temperature Pressure (bar) Constr. rmsd 3.02318e+02 9.66889e+01 1.95715e-04 DD step 4180499 load imb.: force 20.8% Step Time Lambda 4180500 83610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16666e+03 1.22173e+04 4.31401e+01 5.72993e+01 -9.09970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51668e+04 -1.52695e+04 -1.25949e+05 3.14705e+04 -9.44784e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 8.05853e+01 1.98987e-04 DD step 4180999 load imb.: force 23.3% Step Time Lambda 4181000 83620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92111e+03 1.23745e+04 5.43183e+01 5.19779e+01 -9.13538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51311e+04 -1.51690e+04 -1.26252e+05 3.10664e+04 -9.51856e+04 Temperature Pressure (bar) Constr. rmsd 2.97165e+02 6.87261e+01 2.02191e-04 DD step 4181499 load imb.: force 18.9% Step Time Lambda 4181500 83630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10624e+03 1.22662e+04 5.46853e+01 5.90897e+01 -9.18423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46529e+04 -1.53830e+04 -1.26392e+05 3.15003e+04 -9.48916e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 -6.91429e+01 1.95559e-04 DD step 4181999 load imb.: force 20.3% Step Time Lambda 4182000 83640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95618e+03 1.22239e+04 3.29469e+01 6.99343e+01 -9.10699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50920e+04 -1.52760e+04 -1.26155e+05 3.16134e+04 -9.45416e+04 Temperature Pressure (bar) Constr. rmsd 3.02398e+02 -3.15825e+01 2.15519e-04 DD step 4182499 load imb.: force 18.1% Step Time Lambda 4182500 83650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06628e+03 1.22957e+04 4.28045e+01 7.35289e+01 -9.16182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41374e+04 -1.52196e+04 -1.25497e+05 3.17401e+04 -9.37568e+04 Temperature Pressure (bar) Constr. rmsd 3.03610e+02 -1.35478e+02 1.92241e-04 DD step 4182999 load imb.: force 17.8% Step Time Lambda 4183000 83660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18211e+03 1.23422e+04 3.02220e+01 4.89832e+01 -9.11922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50479e+04 -1.52901e+04 -1.25927e+05 3.12693e+04 -9.46573e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 8.74010e+00 1.94187e-04 DD step 4183499 load imb.: force 15.8% Step Time Lambda 4183500 83670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10268e+03 1.21490e+04 3.66701e+01 7.03977e+01 -9.12236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45835e+04 -1.52666e+04 -1.25715e+05 3.15719e+04 -9.41431e+04 Temperature Pressure (bar) Constr. rmsd 3.02001e+02 -9.33682e+01 2.03781e-04 DD step 4183999 load imb.: force 19.3% Step Time Lambda 4184000 83680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99237e+03 1.21804e+04 2.59469e+01 5.40563e+01 -9.09479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42570e+04 -1.51460e+04 -1.25098e+05 3.20717e+04 -9.30264e+04 Temperature Pressure (bar) Constr. rmsd 3.06781e+02 -1.72596e+01 1.96146e-04 DD step 4184499 load imb.: force 21.2% Step Time Lambda 4184500 83690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80543e+03 1.22652e+04 2.32257e+01 5.47675e+01 -9.13486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45755e+04 -1.52323e+04 -1.26008e+05 3.16219e+04 -9.43859e+04 Temperature Pressure (bar) Constr. rmsd 3.02479e+02 3.29312e+01 2.00006e-04 DD step 4184999 load imb.: force 17.5% Step Time Lambda 4185000 83700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15678e+03 1.22403e+04 3.50946e+01 5.46351e+01 -9.17000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47069e+04 -1.53061e+04 -1.26226e+05 3.13416e+04 -9.48846e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 -4.57906e+01 1.89243e-04 DD step 4185499 load imb.: force 18.8% Step Time Lambda 4185500 83710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16315e+03 1.20259e+04 3.98366e+01 5.64940e+01 -9.13475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46062e+04 -1.52171e+04 -1.25885e+05 3.17768e+04 -9.41086e+04 Temperature Pressure (bar) Constr. rmsd 3.03961e+02 -2.14769e+01 1.98485e-04 DD step 4185999 load imb.: force 19.6% Step Time Lambda 4186000 83720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08332e+03 1.22604e+04 3.84491e+01 8.16084e+01 -9.08081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49904e+04 -1.52951e+04 -1.25630e+05 3.12114e+04 -9.44185e+04 Temperature Pressure (bar) Constr. rmsd 2.98552e+02 5.00892e+01 1.91379e-04 DD step 4186499 load imb.: force 15.7% Step Time Lambda 4186500 83730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96086e+03 1.22319e+04 4.29329e+01 5.16587e+01 -9.10813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50087e+04 -1.52100e+04 -1.26013e+05 3.12662e+04 -9.47465e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 3.02119e+01 1.77994e-04 DD step 4186999 load imb.: force 17.1% Step Time Lambda 4187000 83740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05700e+03 1.23950e+04 5.37966e+01 5.30254e+01 -9.17869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52333e+04 -1.53540e+04 -1.26815e+05 3.13873e+04 -9.54280e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 -1.40434e+01 1.91776e-04 DD step 4187499 load imb.: force 16.6% Step Time Lambda 4187500 83750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26818e+03 1.23618e+04 4.48355e+01 4.42656e+01 -9.10796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51049e+04 -1.53391e+04 -1.25805e+05 3.14105e+04 -9.43940e+04 Temperature Pressure (bar) Constr. rmsd 3.00457e+02 6.47868e-01 1.91135e-04 DD step 4187999 load imb.: force 18.4% Step Time Lambda 4188000 83760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20634e+03 1.23114e+04 2.37810e+01 5.30572e+01 -9.14544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49485e+04 -1.53135e+04 -1.26122e+05 3.12672e+04 -9.48546e+04 Temperature Pressure (bar) Constr. rmsd 2.99086e+02 -3.21780e+01 2.04462e-04 DD step 4188499 load imb.: force 20.6% Step Time Lambda 4188500 83770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94683e+03 1.23505e+04 2.56892e+01 4.82243e+01 -9.13829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49559e+04 -1.52907e+04 -1.26258e+05 3.11596e+04 -9.50986e+04 Temperature Pressure (bar) Constr. rmsd 2.98057e+02 -6.86568e+01 1.88027e-04 DD step 4188999 load imb.: force 19.7% Step Time Lambda 4189000 83780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88404e+03 1.25687e+04 2.75648e+01 6.58965e+01 -9.11780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54580e+04 -1.54217e+04 -1.26511e+05 3.11466e+04 -9.53649e+04 Temperature Pressure (bar) Constr. rmsd 2.97932e+02 -4.26706e+00 1.98415e-04 DD step 4189499 load imb.: force 16.6% Step Time Lambda 4189500 83790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02118e+03 1.23767e+04 3.49845e+01 9.59641e+01 -9.12050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51179e+04 -1.53671e+04 -1.26161e+05 3.14239e+04 -9.47373e+04 Temperature Pressure (bar) Constr. rmsd 3.00585e+02 5.95746e+01 1.90070e-04 DD step 4189999 load imb.: force 17.5% Step Time Lambda 4190000 83800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03825e+03 1.22708e+04 1.81544e+01 7.06057e+01 -9.13392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52487e+04 -1.52815e+04 -1.26471e+05 3.14304e+04 -9.50410e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 -3.62942e+00 1.93598e-04 DD step 4190499 load imb.: force 20.5% Step Time Lambda 4190500 83810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04785e+03 1.21100e+04 4.02067e+01 7.34062e+01 -9.14735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45912e+04 -1.51965e+04 -1.25990e+05 3.12820e+04 -9.47078e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 -6.79542e+01 1.83005e-04 DD step 4190999 load imb.: force 18.0% Step Time Lambda 4191000 83820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15247e+03 1.21584e+04 2.92193e+01 5.90829e+01 -9.11812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46794e+04 -1.51847e+04 -1.25646e+05 3.13548e+04 -9.42913e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 -1.28445e+00 1.99114e-04 DD step 4191499 load imb.: force 20.3% Step Time Lambda 4191500 83830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02780e+03 1.20927e+04 6.12529e+01 5.74894e+01 -9.09456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48365e+04 -1.52371e+04 -1.25780e+05 3.14621e+04 -9.43180e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 6.21750e+01 1.85713e-04 DD step 4191999 load imb.: force 24.4% Step Time Lambda 4192000 83840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93786e+03 1.23367e+04 4.42511e+01 5.93954e+01 -9.12837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49283e+04 -1.53105e+04 -1.26144e+05 3.17821e+04 -9.43623e+04 Temperature Pressure (bar) Constr. rmsd 3.04011e+02 -1.23039e+01 2.07424e-04 DD step 4192499 load imb.: force 20.5% Step Time Lambda 4192500 83850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06829e+03 1.21391e+04 2.93128e+01 4.51872e+01 -9.02178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50249e+04 -1.51286e+04 -1.25089e+05 3.15717e+04 -9.35177e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 4.85434e+01 2.01678e-04 DD step 4192999 load imb.: force 18.8% Step Time Lambda 4193000 83860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82365e+03 1.21101e+04 3.31986e+01 7.69692e+01 -9.15413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46384e+04 -1.51027e+04 -1.26238e+05 3.14100e+04 -9.48284e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 5.20227e+01 1.98457e-04 DD step 4193499 load imb.: force 19.1% Step Time Lambda 4193500 83870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93426e+03 1.23340e+04 2.88467e+01 5.72653e+01 -9.08552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47016e+04 -1.52744e+04 -1.25477e+05 3.15643e+04 -9.39126e+04 Temperature Pressure (bar) Constr. rmsd 3.01928e+02 -6.30401e+01 1.86982e-04 DD step 4193999 load imb.: force 18.8% Step Time Lambda 4194000 83880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19614e+03 1.22810e+04 3.80447e+01 5.26837e+01 -9.13949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53249e+04 -1.52444e+04 -1.26396e+05 3.13173e+04 -9.50789e+04 Temperature Pressure (bar) Constr. rmsd 2.99566e+02 1.57161e+01 2.03251e-04 DD step 4194499 load imb.: force 19.4% Step Time Lambda 4194500 83890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15651e+03 1.21887e+04 2.86749e+01 6.25870e+01 -9.13166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50247e+04 -1.53695e+04 -1.26274e+05 3.13177e+04 -9.49567e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 3.09215e+01 1.95973e-04 DD step 4194999 load imb.: force 17.5% Step Time Lambda 4195000 83900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09381e+03 1.21864e+04 3.49104e+01 5.54841e+01 -9.11345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42108e+04 -1.51226e+04 -1.25097e+05 3.20815e+04 -9.30158e+04 Temperature Pressure (bar) Constr. rmsd 3.06875e+02 5.59435e+01 2.05303e-04 DD step 4195499 load imb.: force 19.7% Step Time Lambda 4195500 83910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06115e+03 1.23934e+04 3.11214e+01 7.09648e+01 -9.11521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46667e+04 -1.53203e+04 -1.25582e+05 3.14620e+04 -9.41205e+04 Temperature Pressure (bar) Constr. rmsd 3.00949e+02 -6.79367e+01 1.96274e-04 DD step 4195999 load imb.: force 16.8% Step Time Lambda 4196000 83920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02350e+03 1.21394e+04 3.14381e+01 4.49862e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40722e+04 -1.51179e+04 -1.25287e+05 3.13343e+04 -9.39526e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 -8.77042e+01 1.99777e-04 DD step 4196499 load imb.: force 19.2% Step Time Lambda 4196500 83930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19148e+03 1.22736e+04 2.44176e+01 8.15108e+01 -9.12142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50436e+04 -1.52643e+04 -1.25951e+05 3.12855e+04 -9.46655e+04 Temperature Pressure (bar) Constr. rmsd 2.99261e+02 6.14705e+01 1.98911e-04 DD step 4196999 load imb.: force 17.1% Step Time Lambda 4197000 83940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15024e+03 1.23022e+04 3.93694e+01 6.64124e+01 -9.09891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50602e+04 -1.52496e+04 -1.25741e+05 3.13177e+04 -9.44231e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 -2.85481e+01 1.94517e-04 DD step 4197499 load imb.: force 18.7% Step Time Lambda 4197500 83950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01809e+03 1.24316e+04 3.47740e+01 6.01636e+01 -9.09707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51008e+04 -1.52948e+04 -1.25822e+05 3.12295e+04 -9.45922e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 6.65966e-01 1.95856e-04 DD step 4197999 load imb.: force 17.7% Step Time Lambda 4198000 83960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11961e+03 1.22702e+04 4.66390e+01 7.93372e+01 -9.08844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51325e+04 -1.53230e+04 -1.25824e+05 3.16493e+04 -9.41747e+04 Temperature Pressure (bar) Constr. rmsd 3.02741e+02 2.95702e+01 2.09729e-04 DD step 4198499 load imb.: force 17.9% Step Time Lambda 4198500 83970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13865e+03 1.22927e+04 3.50657e+01 8.15389e+01 -9.09659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50482e+04 -1.52848e+04 -1.25751e+05 3.11928e+04 -9.45583e+04 Temperature Pressure (bar) Constr. rmsd 2.98374e+02 4.24127e+00 2.00735e-04 DD step 4198999 load imb.: force 20.7% Step Time Lambda 4199000 83980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16858e+03 1.21327e+04 3.55317e+01 5.31437e+01 -9.09508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45192e+04 -1.52160e+04 -1.25296e+05 3.12752e+04 -9.40206e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 4.05741e+01 2.00131e-04 DD step 4199499 load imb.: force 19.2% Step Time Lambda 4199500 83990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04339e+03 1.23590e+04 3.08688e+01 4.17342e+01 -9.13276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44651e+04 -1.53304e+04 -1.25648e+05 3.14799e+04 -9.41682e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 -2.28159e+01 2.02501e-04 DD step 4199999 load imb.: force 19.4% Step Time Lambda 4200000 84000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18398e+03 1.21322e+04 4.71687e+01 6.85712e+01 -9.16607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46324e+04 -1.53158e+04 -1.26177e+05 3.13200e+04 -9.48571e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 3.55893e+01 1.85739e-04 DD step 4200499 load imb.: force 17.1% Step Time Lambda 4200500 84010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09625e+03 1.23094e+04 5.32870e+01 5.18366e+01 -9.09510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54378e+04 -1.53203e+04 -1.26198e+05 3.10635e+04 -9.51347e+04 Temperature Pressure (bar) Constr. rmsd 2.97137e+02 -7.70737e+01 1.99058e-04 DD step 4200999 load imb.: force 20.0% Step Time Lambda 4201000 84020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01218e+03 1.21940e+04 3.34338e+01 5.21796e+01 -9.01147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52693e+04 -1.51828e+04 -1.25275e+05 3.14613e+04 -9.38136e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 -3.08431e+01 1.86690e-04 DD step 4201499 load imb.: force 17.3% Step Time Lambda 4201500 84030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14643e+03 1.22080e+04 4.91137e+01 5.50453e+01 -9.00388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51053e+04 -1.53163e+04 -1.25002e+05 3.15208e+04 -9.34810e+04 Temperature Pressure (bar) Constr. rmsd 3.01511e+02 1.44885e+01 2.03655e-04 DD step 4201999 load imb.: force 19.0% Step Time Lambda 4202000 84040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11286e+03 1.22933e+04 6.53485e+01 6.32370e+01 -9.07473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58516e+04 -1.53174e+04 -1.26382e+05 3.11478e+04 -9.52338e+04 Temperature Pressure (bar) Constr. rmsd 2.97944e+02 4.25223e+01 2.00690e-04 DD step 4202499 load imb.: force 18.9% Step Time Lambda 4202500 84050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90469e+03 1.24456e+04 5.22439e+01 6.16139e+01 -9.10600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54144e+04 -1.51953e+04 -1.26206e+05 3.16726e+04 -9.45330e+04 Temperature Pressure (bar) Constr. rmsd 3.02963e+02 -3.84841e+01 1.96524e-04 DD step 4202999 load imb.: force 16.1% Step Time Lambda 4203000 84060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02079e+03 1.22943e+04 2.16026e+01 4.46876e+01 -9.13686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46288e+04 -1.51959e+04 -1.25812e+05 3.12445e+04 -9.45674e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 -4.02500e+01 2.01310e-04 DD step 4203499 load imb.: force 18.7% Step Time Lambda 4203500 84070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01510e+03 1.20494e+04 3.82872e+01 6.51825e+01 -9.05847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43329e+04 -1.52644e+04 -1.25014e+05 3.16849e+04 -9.33290e+04 Temperature Pressure (bar) Constr. rmsd 3.03082e+02 -5.92150e+01 1.93878e-04 DD step 4203999 load imb.: force 22.3% Step Time Lambda 4204000 84080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20912e+03 1.21520e+04 4.57854e+01 8.06253e+01 -9.15267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48983e+04 -1.52400e+04 -1.26178e+05 3.12047e+04 -9.49729e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 -5.39906e+01 1.92226e-04 DD step 4204499 load imb.: force 16.3% Step Time Lambda 4204500 84090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16395e+03 1.22648e+04 3.07850e+01 6.17578e+01 -9.10947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48387e+04 -1.51605e+04 -1.25573e+05 3.10533e+04 -9.45193e+04 Temperature Pressure (bar) Constr. rmsd 2.97040e+02 3.67932e+01 1.93365e-04 DD step 4204999 load imb.: force 17.3% Step Time Lambda 4205000 84100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05182e+03 1.21166e+04 4.61484e+01 5.78669e+01 -9.06179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54161e+04 -1.53231e+04 -1.26085e+05 3.11394e+04 -9.49452e+04 Temperature Pressure (bar) Constr. rmsd 2.97864e+02 1.07875e+00 1.81595e-04 DD step 4205499 load imb.: force 19.3% Step Time Lambda 4205500 84110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08589e+03 1.21791e+04 4.95429e+01 8.89785e+01 -9.15014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43216e+04 -1.52202e+04 -1.25640e+05 3.18168e+04 -9.38230e+04 Temperature Pressure (bar) Constr. rmsd 3.04343e+02 -7.11469e+01 1.99134e-04 DD step 4205999 load imb.: force 19.2% Step Time Lambda 4206000 84120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05713e+03 1.23155e+04 4.68850e+01 5.01526e+01 -9.09527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47608e+04 -1.52817e+04 -1.25525e+05 3.10506e+04 -9.44748e+04 Temperature Pressure (bar) Constr. rmsd 2.97015e+02 1.16481e+01 1.88159e-04 DD step 4206499 load imb.: force 18.8% Step Time Lambda 4206500 84130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11179e+03 1.23751e+04 4.67752e+01 7.16879e+01 -9.15885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54831e+04 -1.53451e+04 -1.26811e+05 3.17275e+04 -9.50839e+04 Temperature Pressure (bar) Constr. rmsd 3.03489e+02 1.48150e+01 2.05242e-04 DD step 4206999 load imb.: force 19.4% Step Time Lambda 4207000 84140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10793e+03 1.22128e+04 3.18675e+01 6.62975e+01 -9.13630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46961e+04 -1.52881e+04 -1.25928e+05 3.11450e+04 -9.47832e+04 Temperature Pressure (bar) Constr. rmsd 2.97917e+02 -1.89877e+01 2.01764e-04 DD step 4207499 load imb.: force 17.1% Step Time Lambda 4207500 84150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12806e+03 1.23855e+04 4.17972e+01 7.90820e+01 -9.08629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51730e+04 -1.53508e+04 -1.25752e+05 3.13816e+04 -9.43707e+04 Temperature Pressure (bar) Constr. rmsd 3.00180e+02 1.76114e+01 1.94610e-04 DD step 4207999 load imb.: force 16.9% Step Time Lambda 4208000 84160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19252e+03 1.23346e+04 3.73143e+01 7.33404e+01 -9.10324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45704e+04 -1.54653e+04 -1.25430e+05 3.14215e+04 -9.40087e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 -1.03152e+02 2.04803e-04 DD step 4208499 load imb.: force 17.3% Step Time Lambda 4208500 84170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24088e+03 1.22699e+04 6.48060e+01 6.11013e+01 -9.16273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50890e+04 -1.53413e+04 -1.26421e+05 3.16091e+04 -9.48117e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 3.67541e+01 1.88812e-04 DD step 4208999 load imb.: force 17.8% Step Time Lambda 4209000 84180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07762e+03 1.20160e+04 6.32806e+01 6.88492e+01 -9.12865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43778e+04 -1.51749e+04 -1.25613e+05 3.12726e+04 -9.43408e+04 Temperature Pressure (bar) Constr. rmsd 2.99138e+02 -4.38685e+01 1.91499e-04 DD step 4209499 load imb.: force 18.7% Step Time Lambda 4209500 84190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07339e+03 1.23003e+04 4.89643e+01 4.65697e+01 -9.09562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52995e+04 -1.53564e+04 -1.26143e+05 3.10453e+04 -9.50976e+04 Temperature Pressure (bar) Constr. rmsd 2.96963e+02 -1.79779e+01 1.91656e-04 DD step 4209999 load imb.: force 17.8% Step Time Lambda 4210000 84200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25950e+03 1.22279e+04 5.13107e+01 6.12042e+01 -9.20079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43935e+04 -1.52463e+04 -1.26048e+05 3.12007e+04 -9.48471e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 -7.12693e+01 1.87618e-04 DD step 4210499 load imb.: force 17.2% Step Time Lambda 4210500 84210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22687e+03 1.21395e+04 4.41769e+01 4.82641e+01 -9.17668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47956e+04 -1.51754e+04 -1.26279e+05 3.12000e+04 -9.50790e+04 Temperature Pressure (bar) Constr. rmsd 2.98443e+02 -3.22103e+01 1.91499e-04 DD step 4210999 load imb.: force 17.8% Step Time Lambda 4211000 84220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02370e+03 1.22131e+04 5.67777e+01 7.24063e+01 -9.12342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48582e+04 -1.52255e+04 -1.25952e+05 3.13141e+04 -9.46379e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 4.60419e-01 1.95733e-04 DD step 4211499 load imb.: force 19.4% Step Time Lambda 4211500 84230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96195e+03 1.21634e+04 4.24127e+01 5.45805e+01 -9.09909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49586e+04 -1.52024e+04 -1.25930e+05 3.12193e+04 -9.47103e+04 Temperature Pressure (bar) Constr. rmsd 2.98628e+02 -1.05016e+01 1.95488e-04 DD step 4211999 load imb.: force 20.0% Step Time Lambda 4212000 84240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06813e+03 1.22285e+04 4.62245e+01 5.22281e+01 -9.15394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45994e+04 -1.52485e+04 -1.25992e+05 3.12396e+04 -9.47527e+04 Temperature Pressure (bar) Constr. rmsd 2.98822e+02 2.40282e+01 1.95027e-04 DD step 4212499 load imb.: force 17.7% Step Time Lambda 4212500 84250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23992e+03 1.20650e+04 6.86422e+01 3.96289e+01 -9.11490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49111e+04 -1.52858e+04 -1.25933e+05 3.16228e+04 -9.43099e+04 Temperature Pressure (bar) Constr. rmsd 3.02487e+02 9.61359e+01 1.95397e-04 DD step 4212999 load imb.: force 18.3% Step Time Lambda 4213000 84260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07565e+03 1.21774e+04 3.12814e+01 6.78070e+01 -9.13837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47444e+04 -1.53222e+04 -1.26098e+05 3.10642e+04 -9.50340e+04 Temperature Pressure (bar) Constr. rmsd 2.97144e+02 -3.06848e+01 1.94854e-04 DD step 4213499 load imb.: force 21.7% Step Time Lambda 4213500 84270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12082e+03 1.22924e+04 4.67484e+01 5.25855e+01 -9.10161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49466e+04 -1.54197e+04 -1.25870e+05 3.11786e+04 -9.46913e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 -6.35235e+01 1.94613e-04 DD step 4213999 load imb.: force 19.5% Step Time Lambda 4214000 84280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06626e+03 1.20716e+04 4.19544e+01 5.12196e+01 -9.15543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41716e+04 -1.52134e+04 -1.25708e+05 3.10811e+04 -9.46271e+04 Temperature Pressure (bar) Constr. rmsd 2.97306e+02 -1.33916e+02 1.89738e-04 DD step 4214499 load imb.: force 19.1% Step Time Lambda 4214500 84290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96243e+03 1.24120e+04 3.31193e+01 4.95994e+01 -9.05494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50855e+04 -1.52797e+04 -1.25458e+05 3.08213e+04 -9.46362e+04 Temperature Pressure (bar) Constr. rmsd 2.94821e+02 -2.26631e+00 1.86439e-04 DD step 4214999 load imb.: force 19.7% Step Time Lambda 4215000 84300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33756e+03 1.23522e+04 6.05333e+01 5.31321e+01 -9.08278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54633e+04 -1.54551e+04 -1.25943e+05 3.14372e+04 -9.45057e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 -5.44480e+01 1.97142e-04 DD step 4215499 load imb.: force 20.8% Step Time Lambda 4215500 84310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05750e+03 1.23478e+04 4.16052e+01 6.08466e+01 -9.11328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51469e+04 -1.53668e+04 -1.26139e+05 3.10254e+04 -9.51133e+04 Temperature Pressure (bar) Constr. rmsd 2.96773e+02 -7.96068e+01 1.98224e-04 DD step 4215999 load imb.: force 19.2% Step Time Lambda 4216000 84320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12679e+03 1.20806e+04 5.21105e+01 6.20581e+01 -9.12691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44185e+04 -1.52409e+04 -1.25607e+05 3.07105e+04 -9.48965e+04 Temperature Pressure (bar) Constr. rmsd 2.93760e+02 -4.55996e+01 1.87588e-04 DD step 4216499 load imb.: force 20.2% Step Time Lambda 4216500 84330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15781e+03 1.24773e+04 2.96809e+01 6.32333e+01 -9.04494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55445e+04 -1.53891e+04 -1.25655e+05 3.12733e+04 -9.43816e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 9.64614e+01 1.94631e-04 DD step 4216999 load imb.: force 21.3% Step Time Lambda 4217000 84340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15217e+03 1.21763e+04 3.01711e+01 4.71008e+01 -9.08424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48200e+04 -1.52509e+04 -1.25508e+05 3.12565e+04 -9.42510e+04 Temperature Pressure (bar) Constr. rmsd 2.98984e+02 1.71309e+02 1.96497e-04 DD step 4217499 load imb.: force 18.8% Step Time Lambda 4217500 84350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14061e+03 1.22562e+04 2.42527e+01 5.55089e+01 -9.15416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46663e+04 -1.51898e+04 -1.25921e+05 3.10545e+04 -9.48666e+04 Temperature Pressure (bar) Constr. rmsd 2.97052e+02 -3.62890e+01 1.91434e-04 DD step 4217999 load imb.: force 21.1% Step Time Lambda 4218000 84360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01089e+03 1.21524e+04 3.11250e+01 5.53111e+01 -9.06739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47226e+04 -1.52901e+04 -1.25437e+05 3.12779e+04 -9.41590e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 6.28608e+00 1.98342e-04 DD step 4218499 load imb.: force 19.0% Step Time Lambda 4218500 84370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99748e+03 1.22541e+04 4.67248e+01 8.73532e+01 -9.05460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48900e+04 -1.53357e+04 -1.25386e+05 3.12801e+04 -9.41060e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 -7.39039e+00 2.01921e-04 DD step 4218999 load imb.: force 19.0% Step Time Lambda 4219000 84380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00396e+03 1.24264e+04 4.18927e+01 5.35977e+01 -9.14058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50374e+04 -1.53735e+04 -1.26291e+05 3.15078e+04 -9.47830e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 -8.27052e-02 1.90417e-04 DD step 4219499 load imb.: force 19.4% Step Time Lambda 4219500 84390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10083e+03 1.21620e+04 3.04956e+01 6.76472e+01 -9.10276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47661e+04 -1.52530e+04 -1.25686e+05 3.11868e+04 -9.44988e+04 Temperature Pressure (bar) Constr. rmsd 2.98317e+02 -3.99359e+01 1.93439e-04 DD step 4219999 load imb.: force 18.9% Step Time Lambda 4220000 84400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96220e+03 1.22236e+04 3.45897e+01 6.31999e+01 -9.11218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47218e+04 -1.51834e+04 -1.25743e+05 3.15178e+04 -9.42256e+04 Temperature Pressure (bar) Constr. rmsd 3.01483e+02 9.01016e+01 1.99220e-04 DD step 4220499 load imb.: force 19.9% Step Time Lambda 4220500 84410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00076e+03 1.24059e+04 3.82124e+01 5.62115e+01 -9.14765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48306e+04 -1.53662e+04 -1.26172e+05 3.14216e+04 -9.47505e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 -3.03459e+01 2.08047e-04 DD step 4220999 load imb.: force 20.6% Step Time Lambda 4221000 84420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18224e+03 1.23022e+04 5.43751e+01 5.75224e+01 -9.09353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45469e+04 -1.53451e+04 -1.25231e+05 3.15132e+04 -9.37179e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 -6.74108e+01 1.89172e-04 DD step 4221499 load imb.: force 21.0% Step Time Lambda 4221500 84430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31792e+03 1.20576e+04 3.66412e+01 6.98821e+01 -9.14444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49438e+04 -1.52877e+04 -1.26194e+05 3.13393e+04 -9.48546e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 5.00136e+01 2.02832e-04 DD step 4221999 load imb.: force 17.5% Step Time Lambda 4222000 84440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05092e+03 1.20537e+04 3.82579e+01 5.34383e+01 -9.13432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41257e+04 -1.51319e+04 -1.25404e+05 3.14757e+04 -9.39288e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 -2.50866e+01 1.98176e-04 DD step 4222499 load imb.: force 19.7% Step Time Lambda 4222500 84450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97796e+03 1.22860e+04 3.86582e+01 6.23298e+01 -9.07753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42831e+04 -1.52075e+04 -1.24901e+05 3.16391e+04 -9.32620e+04 Temperature Pressure (bar) Constr. rmsd 3.02643e+02 -1.95937e+01 1.89662e-04 DD step 4222999 load imb.: force 18.0% Step Time Lambda 4223000 84460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11006e+03 1.23069e+04 3.92909e+01 7.63685e+01 -9.09314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50492e+04 -1.52545e+04 -1.25703e+05 3.14506e+04 -9.42519e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 1.01155e+02 1.96763e-04 DD step 4223499 load imb.: force 14.3% Step Time Lambda 4223500 84470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97158e+03 1.21196e+04 3.15606e+01 9.08508e+01 -9.04773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51017e+04 -1.52184e+04 -1.25584e+05 3.12293e+04 -9.43545e+04 Temperature Pressure (bar) Constr. rmsd 2.98724e+02 3.67487e+01 1.99025e-04 DD step 4223999 load imb.: force 19.9% Step Time Lambda 4224000 84480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98441e+03 1.20979e+04 4.20802e+01 6.62344e+01 -9.15144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45814e+04 -1.50998e+04 -1.26005e+05 3.13848e+04 -9.46202e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 6.74362e-02 2.03416e-04 DD step 4224499 load imb.: force 20.5% Step Time Lambda 4224500 84490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03614e+03 1.21429e+04 3.84564e+01 7.03823e+01 -9.08394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48226e+04 -1.51447e+04 -1.25519e+05 3.13660e+04 -9.41527e+04 Temperature Pressure (bar) Constr. rmsd 3.00031e+02 7.24046e+00 1.84433e-04 DD step 4224999 load imb.: force 18.8% Step Time Lambda 4225000 84500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18872e+03 1.21569e+04 2.59381e+01 5.68889e+01 -9.11185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40508e+04 -1.50819e+04 -1.24823e+05 3.11524e+04 -9.36703e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 -7.33090e+01 1.86765e-04 DD step 4225499 load imb.: force 19.8% Step Time Lambda 4225500 84510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97453e+03 1.24043e+04 3.83440e+01 5.87223e+01 -9.11995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51544e+04 -1.53191e+04 -1.26197e+05 3.16340e+04 -9.45631e+04 Temperature Pressure (bar) Constr. rmsd 3.02595e+02 3.75151e+01 1.93625e-04 DD step 4225999 load imb.: force 18.1% Step Time Lambda 4226000 84520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92244e+03 1.21999e+04 4.36849e+01 6.94566e+01 -9.10291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54866e+04 -1.52371e+04 -1.26517e+05 3.18245e+04 -9.46928e+04 Temperature Pressure (bar) Constr. rmsd 3.04417e+02 -1.09251e+01 1.99763e-04 DD step 4226499 load imb.: force 21.1% Step Time Lambda 4226500 84530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19687e+03 1.24072e+04 4.99998e+01 5.28081e+01 -9.17147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51258e+04 -1.52990e+04 -1.26433e+05 3.16910e+04 -9.47416e+04 Temperature Pressure (bar) Constr. rmsd 3.03140e+02 -2.44735e+00 2.07868e-04 DD step 4226999 load imb.: force 17.7% Step Time Lambda 4227000 84540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14512e+03 1.21647e+04 4.30537e+01 7.39219e+01 -9.19331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45921e+04 -1.51633e+04 -1.26262e+05 3.14172e+04 -9.48446e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 -2.04335e+01 1.92662e-04 DD step 4227499 load imb.: force 19.4% Step Time Lambda 4227500 84550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92546e+03 1.25103e+04 2.74360e+01 5.06102e+01 -9.06415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51225e+04 -1.53251e+04 -1.25575e+05 3.13332e+04 -9.42420e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 -5.22237e+01 2.06942e-04 DD step 4227999 load imb.: force 19.2% Step Time Lambda 4228000 84560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30062e+03 1.21669e+04 4.34441e+01 5.51253e+01 -9.11689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45420e+04 -1.52358e+04 -1.25381e+05 3.12953e+04 -9.40853e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 -2.01261e+01 1.99108e-04 DD step 4228499 load imb.: force 16.5% Step Time Lambda 4228500 84570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13806e+03 1.20020e+04 3.96859e+01 5.19444e+01 -9.08431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48342e+04 -1.52174e+04 -1.25663e+05 3.11829e+04 -9.44803e+04 Temperature Pressure (bar) Constr. rmsd 2.98279e+02 -4.15292e+00 1.99902e-04 DD step 4228999 load imb.: force 19.9% Step Time Lambda 4229000 84580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01254e+03 1.21495e+04 2.68278e+01 5.44238e+01 -9.07682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48809e+04 -1.52598e+04 -1.25666e+05 3.10550e+04 -9.46105e+04 Temperature Pressure (bar) Constr. rmsd 2.97057e+02 1.13296e+02 1.93728e-04 DD step 4229499 load imb.: force 19.2% Step Time Lambda 4229500 84590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12070e+03 1.21889e+04 3.89327e+01 7.54556e+01 -9.10822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47800e+04 -1.52734e+04 -1.25712e+05 3.11881e+04 -9.45235e+04 Temperature Pressure (bar) Constr. rmsd 2.98329e+02 1.93002e+01 1.96934e-04 DD step 4229999 load imb.: force 17.8% Step Time Lambda 4230000 84600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06687e+03 1.22609e+04 3.53748e+01 6.67451e+01 -9.10484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52283e+04 -1.53609e+04 -1.26208e+05 3.12232e+04 -9.49846e+04 Temperature Pressure (bar) Constr. rmsd 2.98665e+02 -1.74105e+01 1.88000e-04 DD step 4230499 load imb.: force 23.1% Step Time Lambda 4230500 84610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96842e+03 1.22184e+04 2.33011e+01 7.88830e+01 -9.08048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48666e+04 -1.51487e+04 -1.25531e+05 3.13420e+04 -9.41892e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 4.39979e+01 1.97184e-04 DD step 4230999 load imb.: force 19.7% Step Time Lambda 4231000 84620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07331e+03 1.20708e+04 3.60909e+01 7.37137e+01 -9.12312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45506e+04 -1.51692e+04 -1.25697e+05 3.10930e+04 -9.46041e+04 Temperature Pressure (bar) Constr. rmsd 2.97420e+02 1.32430e+02 1.86608e-04 DD step 4231499 load imb.: force 17.6% Step Time Lambda 4231500 84630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16854e+03 1.22991e+04 5.17601e+01 8.71863e+01 -9.10491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47157e+04 -1.53122e+04 -1.25471e+05 3.12681e+04 -9.42025e+04 Temperature Pressure (bar) Constr. rmsd 2.99094e+02 1.10837e+02 1.95510e-04 DD step 4231999 load imb.: force 18.0% Step Time Lambda 4232000 84640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95012e+03 1.23596e+04 3.78068e+01 7.69685e+01 -9.08591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48765e+04 -1.52065e+04 -1.25517e+05 3.13488e+04 -9.41686e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 -1.08553e+01 2.11482e-04 DD step 4232499 load imb.: force 19.6% Step Time Lambda 4232500 84650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97467e+03 1.24658e+04 3.67319e+01 6.95222e+01 -9.05311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48037e+04 -1.52958e+04 -1.25084e+05 3.11220e+04 -9.39618e+04 Temperature Pressure (bar) Constr. rmsd 2.97697e+02 2.10360e+01 1.99221e-04 DD step 4232999 load imb.: force 16.6% Step Time Lambda 4233000 84660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97789e+03 1.24202e+04 4.87758e+01 7.94846e+01 -9.07529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50118e+04 -1.52700e+04 -1.25508e+05 3.10804e+04 -9.44279e+04 Temperature Pressure (bar) Constr. rmsd 2.97299e+02 5.25607e+01 1.92093e-04 DD step 4233499 load imb.: force 18.8% Step Time Lambda 4233500 84670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04317e+03 1.23072e+04 3.04850e+01 4.94773e+01 -9.09100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47862e+04 -1.52773e+04 -1.25543e+05 3.16574e+04 -9.38858e+04 Temperature Pressure (bar) Constr. rmsd 3.02819e+02 2.85949e+01 1.97974e-04 DD step 4233999 load imb.: force 20.2% Step Time Lambda 4234000 84680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10474e+03 1.23091e+04 4.08506e+01 5.55932e+01 -9.04977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46466e+04 -1.53216e+04 -1.24956e+05 3.13691e+04 -9.35865e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 1.14072e+01 2.01776e-04 DD step 4234499 load imb.: force 18.7% Step Time Lambda 4234500 84690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22329e+03 1.21483e+04 3.70334e+01 5.42710e+01 -9.11148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45071e+04 -1.52830e+04 -1.25442e+05 3.17383e+04 -9.37037e+04 Temperature Pressure (bar) Constr. rmsd 3.03592e+02 2.15588e+01 1.93628e-04 DD step 4234999 load imb.: force 19.3% Step Time Lambda 4235000 84700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07449e+03 1.23674e+04 3.63576e+01 5.78195e+01 -9.11187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48915e+04 -1.52484e+04 -1.25723e+05 3.19881e+04 -9.37344e+04 Temperature Pressure (bar) Constr. rmsd 3.05982e+02 6.45747e+01 1.94317e-04 DD step 4235499 load imb.: force 20.7% Step Time Lambda 4235500 84710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11885e+03 1.23354e+04 3.53980e+01 8.33285e+01 -9.10536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50218e+04 -1.52816e+04 -1.25784e+05 3.17969e+04 -9.39872e+04 Temperature Pressure (bar) Constr. rmsd 3.04153e+02 4.06054e+01 1.97219e-04 DD step 4235999 load imb.: force 17.5% Step Time Lambda 4236000 84720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27167e+03 1.22730e+04 2.30966e+01 5.58570e+01 -9.08978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48485e+04 -1.53456e+04 -1.25468e+05 3.15879e+04 -9.38803e+04 Temperature Pressure (bar) Constr. rmsd 3.02154e+02 -1.12840e+02 1.92053e-04 DD step 4236499 load imb.: force 19.8% Step Time Lambda 4236500 84730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11474e+03 1.21472e+04 5.13159e+01 5.46969e+01 -9.05131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51941e+04 -1.52753e+04 -1.25615e+05 3.13701e+04 -9.42445e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 4.40264e+01 1.89105e-04 DD step 4236999 load imb.: force 20.0% Step Time Lambda 4237000 84740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17229e+03 1.22993e+04 4.79565e+01 6.93724e+01 -9.13161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46977e+04 -1.52515e+04 -1.25676e+05 3.13850e+04 -9.42915e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 -7.82196e+01 1.99488e-04 DD step 4237499 load imb.: force 19.5% Step Time Lambda 4237500 84750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16391e+03 1.23888e+04 5.92898e+01 6.95791e+01 -9.08021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47479e+04 -1.54357e+04 -1.25304e+05 3.20413e+04 -9.32628e+04 Temperature Pressure (bar) Constr. rmsd 3.06491e+02 -1.22160e+01 2.07144e-04 DD step 4237999 load imb.: force 22.0% Step Time Lambda 4238000 84760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97721e+03 1.21837e+04 4.03765e+01 8.28800e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45367e+04 -1.51477e+04 -1.25516e+05 3.11498e+04 -9.43667e+04 Temperature Pressure (bar) Constr. rmsd 2.97963e+02 2.63842e+01 1.95357e-04 DD step 4238499 load imb.: force 22.4% Step Time Lambda 4238500 84770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10146e+03 1.25192e+04 2.71974e+01 6.35578e+01 -9.09197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49593e+04 -1.53858e+04 -1.25553e+05 3.17996e+04 -9.37538e+04 Temperature Pressure (bar) Constr. rmsd 3.04178e+02 -4.30320e+00 2.09950e-04 DD step 4238999 load imb.: force 18.2% Step Time Lambda 4239000 84780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09799e+03 1.20643e+04 2.78125e+01 6.40405e+01 -9.11824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46715e+04 -1.51780e+04 -1.25778e+05 3.14064e+04 -9.43714e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 4.14748e+01 1.92604e-04 DD step 4239499 load imb.: force 17.4% Step Time Lambda 4239500 84790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91094e+03 1.23685e+04 2.28064e+01 8.18114e+01 -9.08294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43378e+04 -1.51663e+04 -1.24950e+05 3.16219e+04 -9.33276e+04 Temperature Pressure (bar) Constr. rmsd 3.02479e+02 -3.58162e+01 2.20734e-04 DD step 4239999 load imb.: force 19.3% Step Time Lambda 4240000 84800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16968e+03 1.25519e+04 3.40337e+01 6.82953e+01 -9.13454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56629e+04 -1.54473e+04 -1.26632e+05 3.14202e+04 -9.52115e+04 Temperature Pressure (bar) Constr. rmsd 3.00550e+02 4.45043e+01 2.04296e-04 DD step 4240499 load imb.: force 19.0% Step Time Lambda 4240500 84810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10564e+03 1.20877e+04 2.87219e+01 7.47864e+01 -9.11537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48902e+04 -1.53229e+04 -1.26070e+05 3.13714e+04 -9.46985e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 3.11110e+01 1.94466e-04 DD step 4240999 load imb.: force 19.5% Step Time Lambda 4241000 84820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25617e+03 1.23602e+04 3.44529e+01 7.21786e+01 -9.07167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53499e+04 -1.54000e+04 -1.25744e+05 3.14421e+04 -9.43015e+04 Temperature Pressure (bar) Constr. rmsd 3.00759e+02 -4.34384e+00 1.95915e-04 DD step 4241499 load imb.: force 20.8% Step Time Lambda 4241500 84830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03751e+03 1.20497e+04 3.09772e+01 6.66197e+01 -9.13682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36334e+04 -1.50753e+04 -1.24892e+05 3.11502e+04 -9.37420e+04 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 -5.77046e+01 1.92666e-04 DD step 4241999 load imb.: force 21.6% Step Time Lambda 4242000 84840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79207e+03 1.23283e+04 3.67188e+01 8.52206e+01 -9.11732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48272e+04 -1.50696e+04 -1.25828e+05 3.08116e+04 -9.50159e+04 Temperature Pressure (bar) Constr. rmsd 2.94728e+02 -1.40803e+01 1.95854e-04 DD step 4242499 load imb.: force 19.4% Step Time Lambda 4242500 84850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82296e+03 1.24112e+04 5.14168e+01 7.47809e+01 -9.06106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51547e+04 -1.52001e+04 -1.25605e+05 3.12325e+04 -9.43725e+04 Temperature Pressure (bar) Constr. rmsd 2.98755e+02 1.51243e+01 1.99163e-04 DD step 4242999 load imb.: force 21.7% Step Time Lambda 4243000 84860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04921e+03 1.23276e+04 4.66097e+01 5.88435e+01 -9.10115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50562e+04 -1.53082e+04 -1.25894e+05 3.12198e+04 -9.46738e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 1.59441e+01 1.95880e-04 DD step 4243499 load imb.: force 20.2% Step Time Lambda 4243500 84870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27801e+03 1.21658e+04 5.84152e+01 6.59597e+01 -9.05117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42537e+04 -1.52449e+04 -1.24442e+05 3.15489e+04 -9.28932e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 -2.30545e+01 1.96912e-04 DD step 4243999 load imb.: force 18.5% Step Time Lambda 4244000 84880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04561e+03 1.22055e+04 3.36550e+01 5.66913e+01 -9.11042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45878e+04 -1.51513e+04 -1.25502e+05 3.14945e+04 -9.40074e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 3.74210e+01 2.12785e-04 DD step 4244499 load imb.: force 18.9% Step Time Lambda 4244500 84890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16763e+03 1.24364e+04 3.48880e+01 5.71837e+01 -9.08448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56642e+04 -1.53248e+04 -1.26138e+05 3.17643e+04 -9.43735e+04 Temperature Pressure (bar) Constr. rmsd 3.03841e+02 1.05936e+02 1.92195e-04 DD step 4244999 load imb.: force 21.3% Step Time Lambda 4245000 84900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96977e+03 1.22146e+04 4.65242e+01 6.61366e+01 -9.08221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48812e+04 -1.52199e+04 -1.25626e+05 3.13839e+04 -9.42422e+04 Temperature Pressure (bar) Constr. rmsd 3.00203e+02 1.33913e+01 2.05774e-04 DD step 4245499 load imb.: force 20.4% Step Time Lambda 4245500 84910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08880e+03 1.22393e+04 2.40439e+01 6.04999e+01 -9.10719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50209e+04 -1.53556e+04 -1.26036e+05 3.17103e+04 -9.43255e+04 Temperature Pressure (bar) Constr. rmsd 3.03325e+02 -2.68105e+01 1.92652e-04 DD step 4245999 load imb.: force 17.8% Step Time Lambda 4246000 84920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96475e+03 1.22385e+04 3.79761e+01 7.39234e+01 -9.09934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50586e+04 -1.53891e+04 -1.26126e+05 3.09341e+04 -9.51919e+04 Temperature Pressure (bar) Constr. rmsd 2.95900e+02 -1.27610e+02 1.95830e-04 DD step 4246499 load imb.: force 21.0% Step Time Lambda 4246500 84930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97422e+03 1.23878e+04 5.54440e+01 4.20440e+01 -9.09827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53313e+04 -1.52289e+04 -1.26083e+05 3.13377e+04 -9.47456e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 5.08290e+01 1.95740e-04 DD step 4246999 load imb.: force 19.4% Step Time Lambda 4247000 84940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99088e+03 1.24661e+04 2.95963e+01 6.32009e+01 -9.08085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46624e+04 -1.54074e+04 -1.25328e+05 3.15204e+04 -9.38081e+04 Temperature Pressure (bar) Constr. rmsd 3.01508e+02 -4.87910e+01 1.91726e-04 DD step 4247499 load imb.: force 19.0% Step Time Lambda 4247500 84950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10067e+03 1.25643e+04 3.60700e+01 5.73839e+01 -9.19211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49698e+04 -1.54290e+04 -1.26562e+05 3.10984e+04 -9.54631e+04 Temperature Pressure (bar) Constr. rmsd 2.97472e+02 7.49272e+00 1.94822e-04 DD step 4247999 load imb.: force 18.8% Step Time Lambda 4248000 84960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04224e+03 1.23223e+04 3.14220e+01 6.07969e+01 -9.13400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48341e+04 -1.53349e+04 -1.26052e+05 3.10656e+04 -9.49866e+04 Temperature Pressure (bar) Constr. rmsd 2.97158e+02 -7.32507e+01 2.01965e-04 DD step 4248499 load imb.: force 16.8% Step Time Lambda 4248500 84970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96160e+03 1.21319e+04 4.70613e+01 7.82705e+01 -9.12523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44302e+04 -1.51586e+04 -1.25622e+05 3.13862e+04 -9.42361e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 1.55163e+01 2.01237e-04 DD step 4248999 load imb.: force 21.8% Step Time Lambda 4249000 84980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94260e+03 1.20618e+04 4.59427e+01 5.31185e+01 -9.15782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45746e+04 -1.51754e+04 -1.26225e+05 3.19116e+04 -9.43131e+04 Temperature Pressure (bar) Constr. rmsd 3.05250e+02 -2.96914e+01 2.02168e-04 DD step 4249499 load imb.: force 18.7% Step Time Lambda 4249500 84990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83553e+03 1.23046e+04 3.67409e+01 4.68161e+01 -9.13368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50780e+04 -1.52927e+04 -1.26484e+05 3.09848e+04 -9.54990e+04 Temperature Pressure (bar) Constr. rmsd 2.96385e+02 -5.79636e+01 1.92873e-04 DD step 4249999 load imb.: force 19.0% Step Time Lambda 4250000 85000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16982e+03 1.22707e+04 2.81960e+01 5.09916e+01 -9.13454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51177e+04 -1.52196e+04 -1.26163e+05 3.21779e+04 -9.39850e+04 Temperature Pressure (bar) Constr. rmsd 3.07798e+02 -5.65869e+00 2.13866e-04 DD step 4250499 load imb.: force 18.5% Step Time Lambda 4250500 85010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12612e+03 1.23855e+04 5.13671e+01 5.36820e+01 -9.10719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54741e+04 -1.52152e+04 -1.26145e+05 3.15713e+04 -9.45732e+04 Temperature Pressure (bar) Constr. rmsd 3.01995e+02 8.88167e+01 1.93194e-04 DD step 4250999 load imb.: force 19.5% Step Time Lambda 4251000 85020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18569e+03 1.24895e+04 3.75530e+01 5.72480e+01 -9.18336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54111e+04 -1.53802e+04 -1.26855e+05 3.15885e+04 -9.52664e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 -4.16379e+01 2.08032e-04 DD step 4251499 load imb.: force 19.7% Step Time Lambda 4251500 85030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01823e+03 1.23674e+04 3.40266e+01 6.16449e+01 -9.04520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53948e+04 -1.53255e+04 -1.25691e+05 3.13089e+04 -9.43821e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 1.28983e+00 1.88468e-04 DD step 4251999 load imb.: force 19.0% Step Time Lambda 4252000 85040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96389e+03 1.21792e+04 3.54129e+01 7.63058e+01 -9.09303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43705e+04 -1.51915e+04 -1.25237e+05 3.13082e+04 -9.39292e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 3.93099e-01 1.92374e-04 DD step 4252499 load imb.: force 20.1% Step Time Lambda 4252500 85050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20551e+03 1.22621e+04 3.28029e+01 6.31142e+01 -9.12525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46727e+04 -1.52453e+04 -1.25607e+05 3.15659e+04 -9.40411e+04 Temperature Pressure (bar) Constr. rmsd 3.01943e+02 3.87783e+01 1.90984e-04 DD step 4252999 load imb.: force 21.7% Step Time Lambda 4253000 85060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09909e+03 1.23919e+04 5.93015e+01 4.50462e+01 -9.10117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55275e+04 -1.54279e+04 -1.26372e+05 3.11134e+04 -9.52584e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 1.66712e+01 1.84217e-04 DD step 4253499 load imb.: force 22.6% Step Time Lambda 4253500 85070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05112e+03 1.24576e+04 3.30761e+01 5.96098e+01 -9.14239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52180e+04 -1.52756e+04 -1.26316e+05 3.14768e+04 -9.48393e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 -8.23920e+00 1.91592e-04 DD step 4253999 load imb.: force 19.8% Step Time Lambda 4254000 85080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16247e+03 1.23106e+04 3.40701e+01 6.29885e+01 -9.14966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41757e+04 -1.52440e+04 -1.25346e+05 3.12971e+04 -9.40492e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 -6.30324e+01 2.01131e-04 DD step 4254499 load imb.: force 19.9% Step Time Lambda 4254500 85090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21559e+03 1.21986e+04 4.83585e+01 4.58036e+01 -9.11940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45533e+04 -1.53178e+04 -1.25557e+05 3.13977e+04 -9.41591e+04 Temperature Pressure (bar) Constr. rmsd 3.00335e+02 4.37686e+00 1.83032e-04 DD step 4254999 load imb.: force 19.9% Step Time Lambda 4255000 85100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08082e+03 1.21077e+04 3.58338e+01 4.78212e+01 -9.13084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46484e+04 -1.52106e+04 -1.25895e+05 3.11979e+04 -9.46972e+04 Temperature Pressure (bar) Constr. rmsd 2.98423e+02 1.13232e+02 2.14435e-04 DD step 4255499 load imb.: force 18.6% Step Time Lambda 4255500 85110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03264e+03 1.21423e+04 4.30765e+01 5.38047e+01 -9.11729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41924e+04 -1.52614e+04 -1.25355e+05 3.15528e+04 -9.38022e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 -3.45173e+01 1.98332e-04 DD step 4255999 load imb.: force 20.0% Step Time Lambda 4256000 85120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17534e+03 1.24348e+04 3.85483e+01 5.66643e+01 -9.08341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52103e+04 -1.53035e+04 -1.25643e+05 3.16293e+04 -9.40133e+04 Temperature Pressure (bar) Constr. rmsd 3.02549e+02 5.58647e+00 1.99157e-04 DD step 4256499 load imb.: force 19.1% Step Time Lambda 4256500 85130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24334e+03 1.22412e+04 5.16955e+01 8.48092e+01 -9.11602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51523e+04 -1.52892e+04 -1.25981e+05 3.13250e+04 -9.46558e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 1.52253e+01 1.92811e-04 DD step 4256999 load imb.: force 20.1% Step Time Lambda 4257000 85140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14911e+03 1.21419e+04 5.21372e+01 5.64662e+01 -9.09480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49365e+04 -1.52487e+04 -1.25733e+05 3.14580e+04 -9.42755e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 6.98907e+01 2.12751e-04 DD step 4257499 load imb.: force 18.2% Step Time Lambda 4257500 85150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06731e+03 1.22534e+04 3.04924e+01 5.28478e+01 -9.09325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46954e+04 -1.52201e+04 -1.25444e+05 3.14613e+04 -9.39826e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 -5.55220e+01 1.92477e-04 DD step 4257999 load imb.: force 22.5% Step Time Lambda 4258000 85160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03851e+03 1.21777e+04 4.17934e+01 5.74378e+01 -9.09516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49353e+04 -1.52239e+04 -1.25795e+05 3.14496e+04 -9.43456e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 3.65505e+01 2.00718e-04 DD step 4258499 load imb.: force 18.4% Step Time Lambda 4258500 85170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96850e+03 1.22284e+04 2.64366e+01 4.17353e+01 -9.11077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45582e+04 -1.51360e+04 -1.25537e+05 3.18380e+04 -9.36988e+04 Temperature Pressure (bar) Constr. rmsd 3.04546e+02 1.44497e+02 1.91645e-04 DD step 4258999 load imb.: force 18.5% Step Time Lambda 4259000 85180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18129e+03 1.21364e+04 4.67753e+01 7.08336e+01 -9.13321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46700e+04 -1.52424e+04 -1.25809e+05 3.15009e+04 -9.43083e+04 Temperature Pressure (bar) Constr. rmsd 3.01321e+02 -3.56159e+01 1.94821e-04 DD step 4259499 load imb.: force 18.5% Step Time Lambda 4259500 85190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14556e+03 1.21951e+04 3.28987e+01 4.76635e+01 -9.09236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52287e+04 -1.54239e+04 -1.26155e+05 3.13996e+04 -9.47553e+04 Temperature Pressure (bar) Constr. rmsd 3.00352e+02 1.20561e+02 2.00344e-04 DD step 4259999 load imb.: force 19.2% Step Time Lambda 4260000 85200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07188e+03 1.21113e+04 4.45828e+01 4.98072e+01 -9.13762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45417e+04 -1.51254e+04 -1.25766e+05 3.11128e+04 -9.46529e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 5.71836e+00 2.00378e-04 DD step 4260499 load imb.: force 20.2% Step Time Lambda 4260500 85210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25579e+03 1.20794e+04 3.25633e+01 5.95042e+01 -9.06728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47731e+04 -1.53203e+04 -1.25339e+05 3.15687e+04 -9.37703e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 -2.08637e+01 1.91324e-04 DD step 4260999 load imb.: force 19.7% Step Time Lambda 4261000 85220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19666e+03 1.23333e+04 3.46458e+01 5.54072e+01 -9.10250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50608e+04 -1.53783e+04 -1.25844e+05 3.15396e+04 -9.43044e+04 Temperature Pressure (bar) Constr. rmsd 3.01692e+02 4.85142e+01 1.95553e-04 DD step 4261499 load imb.: force 21.4% Step Time Lambda 4261500 85230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27785e+03 1.23350e+04 2.65176e+01 6.75229e+01 -9.13968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46687e+04 -1.54321e+04 -1.25791e+05 3.16199e+04 -9.41709e+04 Temperature Pressure (bar) Constr. rmsd 3.02459e+02 6.10460e+01 1.95211e-04 DD step 4261999 load imb.: force 21.7% Step Time Lambda 4262000 85240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96444e+03 1.22596e+04 3.75553e+01 5.97809e+01 -9.11550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54569e+04 -1.52969e+04 -1.26587e+05 3.13874e+04 -9.52000e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 -2.32718e+01 2.01810e-04 DD step 4262499 load imb.: force 18.4% Step Time Lambda 4262500 85250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07600e+03 1.22116e+04 3.10289e+01 7.25810e+01 -9.13436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49170e+04 -1.53192e+04 -1.26189e+05 3.16170e+04 -9.45716e+04 Temperature Pressure (bar) Constr. rmsd 3.02432e+02 5.80328e+00 1.95906e-04 DD step 4262999 load imb.: force 20.2% Step Time Lambda 4263000 85260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97338e+03 1.22442e+04 1.98808e+01 7.89942e+01 -9.09375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45285e+04 -1.51466e+04 -1.25296e+05 3.11789e+04 -9.41172e+04 Temperature Pressure (bar) Constr. rmsd 2.98241e+02 3.97481e+01 1.92881e-04 DD step 4263499 load imb.: force 17.0% Step Time Lambda 4263500 85270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01746e+03 1.21880e+04 3.54596e+01 7.59402e+01 -9.10277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51911e+04 -1.53688e+04 -1.26271e+05 3.13385e+04 -9.49321e+04 Temperature Pressure (bar) Constr. rmsd 2.99768e+02 -5.43159e+01 2.04365e-04 DD step 4263999 load imb.: force 17.9% Step Time Lambda 4264000 85280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17978e+03 1.22522e+04 3.62341e+01 6.48602e+01 -9.17027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47782e+04 -1.52642e+04 -1.26212e+05 3.11333e+04 -9.50787e+04 Temperature Pressure (bar) Constr. rmsd 2.97806e+02 9.95853e+00 1.92031e-04 DD step 4264499 load imb.: force 19.0% Step Time Lambda 4264500 85290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02589e+03 1.20682e+04 2.31570e+01 5.79036e+01 -9.12430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47235e+04 -1.50850e+04 -1.25876e+05 3.15166e+04 -9.43599e+04 Temperature Pressure (bar) Constr. rmsd 3.01471e+02 -7.74055e+00 1.97824e-04 DD step 4264999 load imb.: force 19.1% Step Time Lambda 4265000 85300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99382e+03 1.23654e+04 3.68456e+01 4.94294e+01 -9.16757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53568e+04 -1.52798e+04 -1.26867e+05 3.13162e+04 -9.55507e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 -7.78382e+01 1.90711e-04 DD step 4265499 load imb.: force 18.1% Step Time Lambda 4265500 85310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18308e+03 1.20925e+04 3.96799e+01 6.16986e+01 -9.16317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46649e+04 -1.53317e+04 -1.26251e+05 3.11100e+04 -9.51414e+04 Temperature Pressure (bar) Constr. rmsd 2.97582e+02 -1.03946e+02 1.92980e-04 DD step 4265999 load imb.: force 18.9% Step Time Lambda 4266000 85320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07943e+03 1.21740e+04 3.40498e+01 6.49613e+01 -9.12278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45737e+04 -1.53948e+04 -1.25844e+05 3.14097e+04 -9.44342e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 6.38566e+01 2.07341e-04 DD step 4266499 load imb.: force 18.8% Step Time Lambda 4266500 85330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08146e+03 1.23842e+04 4.31677e+01 5.34685e+01 -9.13981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47407e+04 -1.53282e+04 -1.25905e+05 3.15876e+04 -9.43171e+04 Temperature Pressure (bar) Constr. rmsd 3.02151e+02 4.78212e+01 1.95098e-04 DD step 4266999 load imb.: force 17.5% Step Time Lambda 4267000 85340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94614e+03 1.22618e+04 2.74837e+01 6.28220e+01 -9.10865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43205e+04 -1.52566e+04 -1.25365e+05 3.15147e+04 -9.38506e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 -8.17207e+01 1.97306e-04 DD step 4267499 load imb.: force 16.9% Step Time Lambda 4267500 85350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25970e+03 1.22724e+04 2.91908e+01 5.41225e+01 -9.08741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48018e+04 -1.54003e+04 -1.25461e+05 3.17576e+04 -9.37031e+04 Temperature Pressure (bar) Constr. rmsd 3.03777e+02 4.65134e+01 2.02884e-04 DD step 4267999 load imb.: force 21.5% Step Time Lambda 4268000 85360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02143e+03 1.21995e+04 4.40617e+01 6.04558e+01 -9.12003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40429e+04 -1.52241e+04 -1.25142e+05 3.13334e+04 -9.38086e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 -2.31062e-01 1.88398e-04 DD step 4268499 load imb.: force 16.5% Step Time Lambda 4268500 85370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17067e+03 1.24285e+04 3.05754e+01 5.94220e+01 -9.11006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51297e+04 -1.55126e+04 -1.26054e+05 3.17886e+04 -9.42652e+04 Temperature Pressure (bar) Constr. rmsd 3.04074e+02 -1.06538e+02 1.90154e-04 DD step 4268999 load imb.: force 16.4% Step Time Lambda 4269000 85380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14077e+03 1.20970e+04 3.28935e+01 5.27529e+01 -9.11583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42452e+04 -1.52159e+04 -1.25296e+05 3.18337e+04 -9.34623e+04 Temperature Pressure (bar) Constr. rmsd 3.04505e+02 -4.83734e+01 1.94260e-04 DD step 4269499 load imb.: force 20.5% Step Time Lambda 4269500 85390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11992e+03 1.22234e+04 4.01944e+01 5.12688e+01 -9.04047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48861e+04 -1.53805e+04 -1.25237e+05 3.14520e+04 -9.37846e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 -2.38509e+01 1.96572e-04 DD step 4269999 load imb.: force 18.2% Step Time Lambda 4270000 85400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87735e+03 1.22414e+04 3.55711e+01 4.33877e+01 -9.10250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47989e+04 -1.50568e+04 -1.25683e+05 3.14285e+04 -9.42545e+04 Temperature Pressure (bar) Constr. rmsd 3.00629e+02 3.61048e+01 1.92216e-04 DD step 4270499 load imb.: force 18.4% Step Time Lambda 4270500 85410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08130e+03 1.20385e+04 2.10221e+01 5.18178e+01 -9.14877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48816e+04 -1.52183e+04 -1.26395e+05 3.09598e+04 -9.54351e+04 Temperature Pressure (bar) Constr. rmsd 2.96146e+02 1.23586e+02 1.94739e-04 DD step 4270999 load imb.: force 20.7% Step Time Lambda 4271000 85420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14053e+03 1.24441e+04 3.17653e+01 6.88024e+01 -9.14800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47950e+04 -1.53924e+04 -1.25982e+05 3.18297e+04 -9.41526e+04 Temperature Pressure (bar) Constr. rmsd 3.04466e+02 5.87812e+00 1.97919e-04 DD step 4271499 load imb.: force 17.7% Step Time Lambda 4271500 85430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19269e+03 1.22996e+04 4.24389e+01 7.66325e+01 -9.07274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42497e+04 -1.53482e+04 -1.24714e+05 3.12912e+04 -9.34228e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 -3.95212e+01 1.95444e-04 DD step 4271999 load imb.: force 19.3% Step Time Lambda 4272000 85440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06363e+03 1.22721e+04 4.21304e+01 6.36828e+01 -9.13463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47081e+04 -1.53005e+04 -1.25913e+05 3.11242e+04 -9.47892e+04 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 3.71753e+01 1.90100e-04 DD step 4272499 load imb.: force 18.8% Step Time Lambda 4272500 85450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09443e+03 1.22884e+04 4.75655e+01 6.80081e+01 -9.11760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50914e+04 -1.52685e+04 -1.26037e+05 3.12670e+04 -9.47704e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 -2.84742e+01 1.91545e-04 DD step 4272999 load imb.: force 17.5% Step Time Lambda 4273000 85460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96886e+03 1.23411e+04 2.43096e+01 5.88736e+01 -9.09778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48671e+04 -1.52759e+04 -1.25728e+05 3.11034e+04 -9.46244e+04 Temperature Pressure (bar) Constr. rmsd 2.97519e+02 -8.75137e+01 1.95562e-04 DD step 4273499 load imb.: force 23.9% Step Time Lambda 4273500 85470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02679e+03 1.22409e+04 4.50390e+01 5.00549e+01 -9.11538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43915e+04 -1.52100e+04 -1.25393e+05 3.13913e+04 -9.40012e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 -2.69296e+01 1.94012e-04 DD step 4273999 load imb.: force 17.8% Step Time Lambda 4274000 85480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20494e+03 1.20586e+04 3.83340e+01 6.66276e+01 -9.12038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48389e+04 -1.50719e+04 -1.25746e+05 3.14318e+04 -9.43144e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 1.04940e+01 1.91221e-04 DD step 4274499 load imb.: force 21.4% Step Time Lambda 4274500 85490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08226e+03 1.21524e+04 3.04239e+01 6.54584e+01 -9.11873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46590e+04 -1.50940e+04 -1.25610e+05 3.13184e+04 -9.42914e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 -7.02981e+01 1.95085e-04 DD step 4274999 load imb.: force 18.3% Step Time Lambda 4275000 85500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83788e+03 1.23878e+04 3.40841e+01 6.40640e+01 -9.12244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54295e+04 -1.52541e+04 -1.26584e+05 3.12773e+04 -9.53069e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 -6.53699e+01 1.99811e-04 DD step 4275499 load imb.: force 20.6% Step Time Lambda 4275500 85510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01994e+03 1.21544e+04 5.91663e+01 6.56051e+01 -9.12021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48612e+04 -1.52110e+04 -1.25975e+05 3.13576e+04 -9.46175e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 7.36640e+01 1.90741e-04 DD step 4275999 load imb.: force 19.6% Step Time Lambda 4276000 85520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01615e+03 1.20737e+04 4.73158e+01 6.62008e+01 -9.14856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49514e+04 -1.52734e+04 -1.26507e+05 3.13101e+04 -9.51970e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 3.35392e+01 2.11496e-04 DD step 4276499 load imb.: force 17.4% Step Time Lambda 4276500 85530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02675e+03 1.20840e+04 2.81517e+01 6.41272e+01 -9.13257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45203e+04 -1.51882e+04 -1.25831e+05 3.14632e+04 -9.43681e+04 Temperature Pressure (bar) Constr. rmsd 3.00961e+02 2.70148e+01 2.02621e-04 DD step 4276999 load imb.: force 19.0% Step Time Lambda 4277000 85540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01986e+03 1.20461e+04 5.70192e+01 5.54344e+01 -9.07862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47968e+04 -1.51724e+04 -1.25577e+05 3.16229e+04 -9.39541e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 2.42187e+01 1.98286e-04 DD step 4277499 load imb.: force 17.9% Step Time Lambda 4277500 85550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96083e+03 1.22743e+04 3.77766e+01 6.55287e+01 -9.13423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44567e+04 -1.52720e+04 -1.25733e+05 3.12249e+04 -9.45078e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 -6.23550e+01 1.96891e-04 DD step 4277999 load imb.: force 19.2% Step Time Lambda 4278000 85560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96498e+03 1.24138e+04 3.79718e+01 3.88141e+01 -9.06969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56632e+04 -1.53440e+04 -1.26249e+05 3.12110e+04 -9.50376e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 5.51934e+01 2.15105e-04 DD step 4278499 load imb.: force 22.6% Step Time Lambda 4278500 85570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79399e+03 1.21349e+04 3.99504e+01 4.61522e+01 -9.11802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43319e+04 -1.50972e+04 -1.25594e+05 3.13717e+04 -9.42227e+04 Temperature Pressure (bar) Constr. rmsd 3.00085e+02 -6.41066e+01 1.87484e-04 DD step 4278999 load imb.: force 18.9% Step Time Lambda 4279000 85580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84482e+03 1.22813e+04 4.53271e+01 8.73410e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51047e+04 -1.51811e+04 -1.26246e+05 3.14851e+04 -9.47606e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 -5.42489e+01 1.91118e-04 DD step 4279499 load imb.: force 20.7% Step Time Lambda 4279500 85590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15000e+03 1.21482e+04 5.00878e+01 5.17501e+01 -9.10714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46677e+04 -1.53375e+04 -1.25677e+05 3.13413e+04 -9.43353e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 -3.50442e+00 1.92710e-04 DD step 4279999 load imb.: force 17.5% Step Time Lambda 4280000 85600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03471e+03 1.21607e+04 4.03022e+01 5.69593e+01 -9.05034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50060e+04 -1.51707e+04 -1.25387e+05 3.11548e+04 -9.42326e+04 Temperature Pressure (bar) Constr. rmsd 2.98011e+02 6.47343e+01 1.96188e-04 DD step 4280499 load imb.: force 19.6% Step Time Lambda 4280500 85610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99309e+03 1.21451e+04 2.29488e+01 5.56563e+01 -9.08020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45747e+04 -1.52522e+04 -1.25412e+05 3.07835e+04 -9.46285e+04 Temperature Pressure (bar) Constr. rmsd 2.94459e+02 -6.36734e+00 1.98393e-04 DD step 4280999 load imb.: force 18.1% Step Time Lambda 4281000 85620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18965e+03 1.21307e+04 4.84866e+01 4.58994e+01 -9.14736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48589e+04 -1.54410e+04 -1.26359e+05 3.17347e+04 -9.46241e+04 Temperature Pressure (bar) Constr. rmsd 3.03558e+02 -3.38543e+01 1.99880e-04 DD step 4281499 load imb.: force 17.6% Step Time Lambda 4281500 85630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09048e+03 1.22792e+04 2.34646e+01 5.47939e+01 -9.15931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42681e+04 -1.51693e+04 -1.25583e+05 3.12584e+04 -9.43242e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 -1.01092e+02 1.95448e-04 DD step 4281999 load imb.: force 20.6% Step Time Lambda 4282000 85640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09533e+03 1.19839e+04 3.67693e+01 9.57211e+01 -9.14826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.51946e+04 -1.26135e+05 3.16618e+04 -9.44737e+04 Temperature Pressure (bar) Constr. rmsd 3.02861e+02 -6.37791e+01 1.91217e-04 DD step 4282499 load imb.: force 17.0% Step Time Lambda 4282500 85650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20937e+03 1.21946e+04 3.98967e+01 6.16893e+01 -9.07815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51128e+04 -1.54101e+04 -1.25799e+05 3.16079e+04 -9.41910e+04 Temperature Pressure (bar) Constr. rmsd 3.02345e+02 1.37837e+02 1.92532e-04 DD step 4282999 load imb.: force 20.4% Step Time Lambda 4283000 85660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24959e+03 1.21759e+04 5.25645e+01 5.69935e+01 -9.10958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41698e+04 -1.53591e+04 -1.25090e+05 3.16567e+04 -9.34329e+04 Temperature Pressure (bar) Constr. rmsd 3.02812e+02 6.62184e+01 1.98575e-04 DD step 4283499 load imb.: force 19.6% Step Time Lambda 4283500 85670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02075e+03 1.24645e+04 3.42494e+01 9.65894e+01 -9.14671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47987e+04 -1.53972e+04 -1.26047e+05 3.13523e+04 -9.46946e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 -5.77123e+01 2.01295e-04 DD step 4283999 load imb.: force 21.3% Step Time Lambda 4284000 85680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15177e+03 1.22088e+04 3.96846e+01 6.21860e+01 -9.11638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49277e+04 -1.52758e+04 -1.25905e+05 3.14564e+04 -9.44484e+04 Temperature Pressure (bar) Constr. rmsd 3.00896e+02 2.17156e+00 1.96427e-04 DD step 4284499 load imb.: force 21.1% Step Time Lambda 4284500 85690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18209e+03 1.21802e+04 4.64431e+01 6.59854e+01 -9.10844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44959e+04 -1.51669e+04 -1.25273e+05 3.18805e+04 -9.33920e+04 Temperature Pressure (bar) Constr. rmsd 3.04953e+02 3.31293e+01 2.01015e-04 DD step 4284999 load imb.: force 19.2% Step Time Lambda 4285000 85700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08390e+03 1.21021e+04 3.89805e+01 5.58348e+01 -9.08556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46790e+04 -1.53193e+04 -1.25573e+05 3.07445e+04 -9.48285e+04 Temperature Pressure (bar) Constr. rmsd 2.94086e+02 -9.89136e+01 1.86380e-04 DD step 4285499 load imb.: force 17.4% Step Time Lambda 4285500 85710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14749e+03 1.23920e+04 4.00619e+01 5.39042e+01 -9.10350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56116e+04 -1.52643e+04 -1.26278e+05 3.14856e+04 -9.47919e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 1.21771e+01 2.07319e-04 DD step 4285999 load imb.: force 18.3% Step Time Lambda 4286000 85720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89656e+03 1.22483e+04 3.59732e+01 5.92259e+01 -9.11670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52440e+04 -1.53004e+04 -1.26471e+05 3.07436e+04 -9.57279e+04 Temperature Pressure (bar) Constr. rmsd 2.94077e+02 -1.86103e+01 1.89319e-04 DD step 4286499 load imb.: force 18.8% Step Time Lambda 4286500 85730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29667e+03 1.23837e+04 3.88388e+01 6.67715e+01 -9.10945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47524e+04 -1.54275e+04 -1.25489e+05 3.14348e+04 -9.40537e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 -5.28913e+01 1.95952e-04 DD step 4286999 load imb.: force 19.6% Step Time Lambda 4287000 85740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12327e+03 1.23124e+04 4.54313e+01 8.38559e+01 -9.08033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56140e+04 -1.53206e+04 -1.26173e+05 3.10174e+04 -9.51557e+04 Temperature Pressure (bar) Constr. rmsd 2.96696e+02 -1.49723e+01 1.86070e-04 DD step 4287499 load imb.: force 23.3% Step Time Lambda 4287500 85750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07131e+03 1.24199e+04 3.70425e+01 5.52746e+01 -9.10414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52105e+04 -1.53832e+04 -1.26052e+05 3.12139e+04 -9.48376e+04 Temperature Pressure (bar) Constr. rmsd 2.98576e+02 -6.25111e+01 1.98759e-04 DD step 4287999 load imb.: force 19.7% Step Time Lambda 4288000 85760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08268e+03 1.21029e+04 2.77889e+01 5.89727e+01 -9.05054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51986e+04 -1.53384e+04 -1.25770e+05 3.14451e+04 -9.43250e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 -4.56345e+01 2.01047e-04 DD step 4288499 load imb.: force 19.1% Step Time Lambda 4288500 85770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11475e+03 1.24253e+04 4.32049e+01 6.71262e+01 -9.09356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50957e+04 -1.54207e+04 -1.25802e+05 3.16326e+04 -9.41689e+04 Temperature Pressure (bar) Constr. rmsd 3.02582e+02 -1.44927e+01 1.85474e-04 DD step 4288999 load imb.: force 23.0% Step Time Lambda 4289000 85780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22518e+03 1.23905e+04 4.19882e+01 6.76457e+01 -9.08389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52129e+04 -1.53574e+04 -1.25684e+05 3.12045e+04 -9.44794e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 -2.98149e+01 1.91624e-04 DD step 4289499 load imb.: force 19.1% Step Time Lambda 4289500 85790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21552e+03 1.22694e+04 3.65465e+01 8.29676e+01 -9.14795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48080e+04 -1.52647e+04 -1.25948e+05 3.11642e+04 -9.47835e+04 Temperature Pressure (bar) Constr. rmsd 2.98101e+02 -4.17686e+01 1.89040e-04 DD step 4289999 load imb.: force 19.9% Step Time Lambda 4290000 85800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95768e+03 1.22998e+04 2.77171e+01 7.08483e+01 -9.08681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51971e+04 -1.53521e+04 -1.26061e+05 3.11632e+04 -9.48981e+04 Temperature Pressure (bar) Constr. rmsd 2.98091e+02 -6.82510e+01 1.87756e-04 DD step 4290499 load imb.: force 19.3% Step Time Lambda 4290500 85810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01133e+03 1.23623e+04 3.69151e+01 4.89999e+01 -9.12206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45757e+04 -1.52387e+04 -1.25575e+05 3.10672e+04 -9.45082e+04 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 -3.01846e+01 1.92031e-04 DD step 4290999 load imb.: force 19.5% Step Time Lambda 4291000 85820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02925e+03 1.23197e+04 5.03774e+01 7.70754e+01 -9.13239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49578e+04 -1.51957e+04 -1.26001e+05 3.11756e+04 -9.48254e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 -7.13163e+01 1.85268e-04 DD step 4291499 load imb.: force 17.7% Step Time Lambda 4291500 85830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06767e+03 1.22263e+04 3.97962e+01 7.13377e+01 -9.11851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42325e+04 -1.52266e+04 -1.25239e+05 3.16258e+04 -9.36132e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 -1.55556e+01 1.92817e-04 DD step 4291999 load imb.: force 21.4% Step Time Lambda 4292000 85840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91463e+03 1.22780e+04 4.49319e+01 7.69929e+01 -9.07272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47241e+04 -1.51659e+04 -1.25303e+05 3.15114e+04 -9.37912e+04 Temperature Pressure (bar) Constr. rmsd 3.01422e+02 2.35647e+01 1.97611e-04 DD step 4292499 load imb.: force 18.7% Step Time Lambda 4292500 85850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04015e+03 1.22236e+04 3.09496e+01 4.21716e+01 -9.10958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51344e+04 -1.52093e+04 -1.26103e+05 3.10028e+04 -9.50999e+04 Temperature Pressure (bar) Constr. rmsd 2.96557e+02 -5.84925e+01 2.06396e-04 DD step 4292999 load imb.: force 17.9% Step Time Lambda 4293000 85860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90498e+03 1.23521e+04 4.60293e+01 4.08442e+01 -9.09930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51485e+04 -1.52437e+04 -1.26041e+05 3.15606e+04 -9.44807e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 2.87670e+01 1.99847e-04 DD step 4293499 load imb.: force 17.8% Step Time Lambda 4293500 85870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09399e+03 1.22236e+04 3.21511e+01 5.83529e+01 -9.13956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43347e+04 -1.52212e+04 -1.25543e+05 3.17727e+04 -9.37707e+04 Temperature Pressure (bar) Constr. rmsd 3.03921e+02 -6.03697e+00 2.04176e-04 DD step 4293999 load imb.: force 23.5% Step Time Lambda 4294000 85880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05036e+03 1.22214e+04 3.34971e+01 6.53144e+01 -9.07641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45937e+04 -1.52521e+04 -1.25239e+05 3.12573e+04 -9.39819e+04 Temperature Pressure (bar) Constr. rmsd 2.98991e+02 6.07545e+01 1.85106e-04 DD step 4294499 load imb.: force 18.4% Step Time Lambda 4294500 85890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05357e+03 1.22537e+04 4.87013e+01 5.15286e+01 -9.10110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46870e+04 -1.52422e+04 -1.25533e+05 3.14551e+04 -9.40776e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 -1.03237e+02 2.03236e-04 DD step 4294999 load imb.: force 17.2% Step Time Lambda 4295000 85900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14789e+03 1.20728e+04 2.83525e+01 7.77022e+01 -9.08702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48236e+04 -1.51344e+04 -1.25501e+05 3.16233e+04 -9.38781e+04 Temperature Pressure (bar) Constr. rmsd 3.02492e+02 5.46085e+01 2.01891e-04 DD step 4295499 load imb.: force 20.1% Step Time Lambda 4295500 85910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00723e+03 1.21111e+04 3.29727e+01 5.54416e+01 -9.06975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48940e+04 -1.51752e+04 -1.25560e+05 3.14308e+04 -9.41291e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 7.81954e+01 1.91174e-04 DD step 4295999 load imb.: force 17.8% Step Time Lambda 4296000 85920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13692e+03 1.22755e+04 3.43661e+01 5.64284e+01 -9.15993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46492e+04 -1.52678e+04 -1.26013e+05 3.16449e+04 -9.43682e+04 Temperature Pressure (bar) Constr. rmsd 3.02699e+02 2.16430e+01 2.06232e-04 DD step 4296499 load imb.: force 19.1% Step Time Lambda 4296500 85930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95553e+03 1.22229e+04 4.20400e+01 4.78561e+01 -9.12108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46741e+04 -1.51634e+04 -1.25780e+05 3.15280e+04 -9.42521e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 -5.06020e+01 2.06293e-04 DD step 4296999 load imb.: force 18.3% Step Time Lambda 4297000 85940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92700e+03 1.22319e+04 3.12029e+01 4.89847e+01 -9.10012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48239e+04 -1.52643e+04 -1.25850e+05 3.17166e+04 -9.41338e+04 Temperature Pressure (bar) Constr. rmsd 3.03384e+02 -1.74110e+01 1.95881e-04 DD step 4297499 load imb.: force 20.9% Step Time Lambda 4297500 85950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16163e+03 1.21389e+04 4.10913e+01 8.16672e+01 -9.11519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45742e+04 -1.52237e+04 -1.25526e+05 3.11659e+04 -9.43606e+04 Temperature Pressure (bar) Constr. rmsd 2.98117e+02 -3.21877e+01 1.89212e-04 DD step 4297999 load imb.: force 19.3% Step Time Lambda 4298000 85960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11248e+03 1.22652e+04 3.23454e+01 7.68728e+01 -9.13737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49411e+04 -1.53011e+04 -1.26129e+05 3.09999e+04 -9.51292e+04 Temperature Pressure (bar) Constr. rmsd 2.96529e+02 -7.90514e+00 2.01858e-04 DD step 4298499 load imb.: force 17.9% Step Time Lambda 4298500 85970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95244e+03 1.23085e+04 2.90488e+01 7.62149e+01 -9.10183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53988e+04 -1.52690e+04 -1.26320e+05 3.16141e+04 -9.47057e+04 Temperature Pressure (bar) Constr. rmsd 3.02404e+02 -1.51376e+00 2.13008e-04 DD step 4298999 load imb.: force 18.4% Step Time Lambda 4299000 85980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01591e+03 1.23075e+04 4.27196e+01 6.76734e+01 -9.08817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49549e+04 -1.53028e+04 -1.25706e+05 3.12519e+04 -9.44537e+04 Temperature Pressure (bar) Constr. rmsd 2.98939e+02 -2.10694e+01 1.95712e-04 DD step 4299499 load imb.: force 19.6% Step Time Lambda 4299500 85990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14870e+03 1.25117e+04 6.12967e+01 6.14442e+01 -9.11792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52595e+04 -1.53925e+04 -1.26048e+05 3.12451e+04 -9.48029e+04 Temperature Pressure (bar) Constr. rmsd 2.98875e+02 -1.17869e+00 1.96778e-04 DD step 4299999 load imb.: force 19.1% Step Time Lambda 4300000 86000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20182e+03 1.24281e+04 4.80312e+01 9.52370e+01 -9.15244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49150e+04 -1.54291e+04 -1.26095e+05 3.11249e+04 -9.49704e+04 Temperature Pressure (bar) Constr. rmsd 2.97725e+02 -8.37115e+01 1.90478e-04 DD step 4300499 load imb.: force 17.9% Step Time Lambda 4300500 86010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03499e+03 1.22164e+04 3.57679e+01 6.02232e+01 -9.12607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47961e+04 -1.52953e+04 -1.26005e+05 3.13109e+04 -9.46939e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 3.95414e+01 2.04299e-04 DD step 4300999 load imb.: force 18.2% Step Time Lambda 4301000 86020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10000e+03 1.22016e+04 2.80976e+01 5.31379e+01 -9.10403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48520e+04 -1.52818e+04 -1.25791e+05 3.10125e+04 -9.47787e+04 Temperature Pressure (bar) Constr. rmsd 2.96650e+02 2.67219e+01 1.96732e-04 DD step 4301499 load imb.: force 20.8% Step Time Lambda 4301500 86030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08242e+03 1.25076e+04 3.19746e+01 5.22980e+01 -9.12129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49110e+04 -1.53751e+04 -1.25825e+05 3.13415e+04 -9.44831e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 -7.36694e+01 1.87351e-04 DD step 4301999 load imb.: force 17.5% Step Time Lambda 4302000 86040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16032e+03 1.22677e+04 3.07585e+01 3.45809e+01 -9.12416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45627e+04 -1.52439e+04 -1.25555e+05 3.15678e+04 -9.39871e+04 Temperature Pressure (bar) Constr. rmsd 3.01961e+02 -1.52367e+01 1.94085e-04 DD step 4302499 load imb.: force 17.6% Step Time Lambda 4302500 86050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98853e+03 1.20603e+04 2.90596e+01 4.29064e+01 -9.14980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36313e+04 -1.51402e+04 -1.25149e+05 3.09714e+04 -9.41773e+04 Temperature Pressure (bar) Constr. rmsd 2.96257e+02 -1.70494e+01 1.99177e-04 DD step 4302999 load imb.: force 19.9% Step Time Lambda 4303000 86060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09476e+03 1.24649e+04 3.82203e+01 6.11168e+01 -9.09245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48629e+04 -1.52857e+04 -1.25414e+05 3.14016e+04 -9.40125e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 2.22180e+01 1.97700e-04 DD step 4303499 load imb.: force 21.1% Step Time Lambda 4303500 86070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16192e+03 1.22967e+04 3.01750e+01 5.88320e+01 -9.09550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47407e+04 -1.50936e+04 -1.25242e+05 3.11878e+04 -9.40538e+04 Temperature Pressure (bar) Constr. rmsd 2.98326e+02 -7.08405e+01 2.00148e-04 DD step 4303999 load imb.: force 19.9% Step Time Lambda 4304000 86080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99367e+03 1.20868e+04 2.84490e+01 6.14912e+01 -9.11720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45879e+04 -1.51013e+04 -1.25691e+05 3.11551e+04 -9.45358e+04 Temperature Pressure (bar) Constr. rmsd 2.98014e+02 -1.81732e+01 2.00436e-04 DD step 4304499 load imb.: force 20.7% Step Time Lambda 4304500 86090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18985e+03 1.24459e+04 2.60161e+01 5.21877e+01 -9.14041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51443e+04 -1.52996e+04 -1.26134e+05 3.14795e+04 -9.46545e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 -6.26082e+00 1.93593e-04 DD step 4304999 load imb.: force 20.6% Step Time Lambda 4305000 86100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18678e+03 1.20198e+04 4.12087e+01 5.35516e+01 -9.11136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37156e+04 -1.50577e+04 -1.24585e+05 3.13370e+04 -9.32485e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 1.42532e+01 1.97054e-04 DD step 4305499 load imb.: force 19.8% Step Time Lambda 4305500 86110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99313e+03 1.23193e+04 3.10167e+01 6.96545e+01 -9.05060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47106e+04 -1.51905e+04 -1.24994e+05 3.18357e+04 -9.31583e+04 Temperature Pressure (bar) Constr. rmsd 3.04524e+02 5.22439e+01 1.91583e-04 DD step 4305999 load imb.: force 18.8% Step Time Lambda 4306000 86120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00245e+03 1.23003e+04 3.10349e+01 4.68483e+01 -9.14318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51406e+04 -1.53302e+04 -1.26522e+05 3.20248e+04 -9.44973e+04 Temperature Pressure (bar) Constr. rmsd 3.06333e+02 4.97461e+00 2.05089e-04 DD step 4306499 load imb.: force 19.8% Step Time Lambda 4306500 86130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23946e+03 1.23852e+04 3.17980e+01 4.27247e+01 -9.09693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49925e+04 -1.53663e+04 -1.25629e+05 3.12092e+04 -9.44198e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 -8.03089e+01 1.81593e-04 DD step 4306999 load imb.: force 22.9% Step Time Lambda 4307000 86140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18727e+03 1.21083e+04 3.15431e+01 6.95083e+01 -9.11811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46528e+04 -1.52970e+04 -1.25734e+05 3.13791e+04 -9.43551e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 3.68235e+01 1.86254e-04 DD step 4307499 load imb.: force 17.8% Step Time Lambda 4307500 86150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27519e+03 1.24686e+04 2.85775e+01 6.99421e+01 -9.14098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56693e+04 -1.53726e+04 -1.26609e+05 3.15055e+04 -9.51039e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 3.90337e+01 1.97371e-04 DD step 4307999 load imb.: force 23.8% Step Time Lambda 4308000 86160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82236e+03 1.21456e+04 3.63399e+01 5.14772e+01 -9.09688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48438e+04 -1.51314e+04 -1.25888e+05 3.11416e+04 -9.47467e+04 Temperature Pressure (bar) Constr. rmsd 2.97884e+02 -6.75111e+01 1.94179e-04 DD step 4308499 load imb.: force 19.7% Step Time Lambda 4308500 86170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24070e+03 1.21723e+04 3.00403e+01 4.76499e+01 -9.11606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49452e+04 -1.51471e+04 -1.25762e+05 3.16672e+04 -9.40951e+04 Temperature Pressure (bar) Constr. rmsd 3.02912e+02 4.73611e+01 2.04809e-04 DD step 4308999 load imb.: force 17.2% Step Time Lambda 4309000 86180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10532e+03 1.22712e+04 4.21134e+01 9.20714e+01 -9.10579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48935e+04 -1.53096e+04 -1.25750e+05 3.13729e+04 -9.43774e+04 Temperature Pressure (bar) Constr. rmsd 3.00097e+02 3.25822e+01 2.10701e-04 DD step 4309499 load imb.: force 20.0% Step Time Lambda 4309500 86190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96884e+03 1.25746e+04 2.96305e+01 6.33339e+01 -9.04285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54879e+04 -1.53999e+04 -1.25680e+05 3.08414e+04 -9.48385e+04 Temperature Pressure (bar) Constr. rmsd 2.95013e+02 5.90929e+01 1.88121e-04 DD step 4309999 load imb.: force 21.6% Step Time Lambda 4310000 86200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98875e+03 1.22523e+04 4.64750e+01 6.51420e+01 -9.13917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43422e+04 -1.50595e+04 -1.25441e+05 3.19095e+04 -9.35312e+04 Temperature Pressure (bar) Constr. rmsd 3.05230e+02 -7.17550e+01 1.92207e-04 DD step 4310499 load imb.: force 21.2% Step Time Lambda 4310500 86210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95505e+03 1.23184e+04 3.93289e+01 6.16032e+01 -9.12000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54142e+04 -1.52416e+04 -1.26481e+05 3.08746e+04 -9.56068e+04 Temperature Pressure (bar) Constr. rmsd 2.95331e+02 6.32548e+01 1.89615e-04 DD step 4310999 load imb.: force 19.2% Step Time Lambda 4311000 86220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15501e+03 1.22362e+04 3.16248e+01 7.10572e+01 -9.10181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45772e+04 -1.52701e+04 -1.25372e+05 3.13913e+04 -9.39803e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 -9.54380e+01 1.91019e-04 DD step 4311499 load imb.: force 21.9% Step Time Lambda 4311500 86230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07670e+03 1.23107e+04 3.74090e+01 8.27263e+01 -9.11808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52006e+04 -1.52500e+04 -1.26124e+05 3.15655e+04 -9.45585e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 -2.93580e+01 1.92436e-04 DD step 4311999 load imb.: force 17.4% Step Time Lambda 4312000 86240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01068e+03 1.23755e+04 2.38607e+01 6.36153e+01 -9.09588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51324e+04 -1.53045e+04 -1.25922e+05 3.13524e+04 -9.45697e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 4.55335e+00 1.95217e-04 DD step 4312499 load imb.: force 19.1% Step Time Lambda 4312500 86250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89808e+03 1.22030e+04 2.80645e+01 7.22563e+01 -9.10880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49634e+04 -1.52327e+04 -1.26083e+05 3.10729e+04 -9.50098e+04 Temperature Pressure (bar) Constr. rmsd 2.97227e+02 3.59103e+01 1.99517e-04 DD step 4312999 load imb.: force 21.0% Step Time Lambda 4313000 86260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00669e+03 1.23639e+04 3.20520e+01 5.38873e+01 -9.09125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51362e+04 -1.54073e+04 -1.25999e+05 3.13517e+04 -9.46478e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 5.29750e+01 1.99654e-04 DD step 4313499 load imb.: force 18.6% Step Time Lambda 4313500 86270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20074e+03 1.23217e+04 2.83460e+01 6.47284e+01 -9.06742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50743e+04 -1.53062e+04 -1.25439e+05 3.15336e+04 -9.39056e+04 Temperature Pressure (bar) Constr. rmsd 3.01634e+02 -1.33223e+01 1.98595e-04 DD step 4313999 load imb.: force 18.7% Step Time Lambda 4314000 86280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97008e+03 1.22902e+04 2.97440e+01 6.87364e+01 -9.10780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48815e+04 -1.52395e+04 -1.25840e+05 3.13198e+04 -9.45206e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 1.11940e+02 1.97596e-04 DD step 4314499 load imb.: force 24.1% Step Time Lambda 4314500 86290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13130e+03 1.22733e+04 5.14360e+01 4.73423e+01 -9.09356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48110e+04 -1.53041e+04 -1.25547e+05 3.12514e+04 -9.42959e+04 Temperature Pressure (bar) Constr. rmsd 2.98935e+02 5.82160e+01 1.93567e-04 DD step 4314999 load imb.: force 19.6% Step Time Lambda 4315000 86300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02855e+03 1.23303e+04 3.11011e+01 6.84819e+01 -9.07180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50933e+04 -1.51307e+04 -1.25484e+05 3.14526e+04 -9.40309e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 -9.52168e+01 2.02836e-04 DD step 4315499 load imb.: force 19.9% Step Time Lambda 4315500 86310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92960e+03 1.24173e+04 2.99899e+01 5.66392e+01 -9.13415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49949e+04 -1.53311e+04 -1.26234e+05 3.14820e+04 -9.47520e+04 Temperature Pressure (bar) Constr. rmsd 3.01140e+02 -9.99841e+00 1.89932e-04 DD step 4315999 load imb.: force 18.9% Step Time Lambda 4316000 86320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81611e+03 1.22100e+04 3.47293e+01 7.66136e+01 -9.13830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48799e+04 -1.51569e+04 -1.26282e+05 3.13978e+04 -9.48845e+04 Temperature Pressure (bar) Constr. rmsd 3.00335e+02 2.04933e+01 1.96808e-04 DD step 4316499 load imb.: force 18.1% Step Time Lambda 4316500 86330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02667e+03 1.20716e+04 3.01487e+01 6.38149e+01 -9.14064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44889e+04 -1.50802e+04 -1.25783e+05 3.15546e+04 -9.42287e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 7.44938e+01 1.86849e-04 DD step 4316999 load imb.: force 21.1% Step Time Lambda 4317000 86340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98822e+03 1.22677e+04 5.22915e+01 5.37429e+01 -9.08346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51401e+04 -1.52565e+04 -1.25869e+05 3.16603e+04 -9.42089e+04 Temperature Pressure (bar) Constr. rmsd 3.02847e+02 3.86846e+01 2.12058e-04 DD step 4317499 load imb.: force 17.5% Step Time Lambda 4317500 86350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18810e+03 1.22697e+04 3.96293e+01 5.66386e+01 -9.13067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46627e+04 -1.52107e+04 -1.25626e+05 3.10662e+04 -9.45598e+04 Temperature Pressure (bar) Constr. rmsd 2.97163e+02 2.16109e+01 1.96115e-04 DD step 4317999 load imb.: force 19.7% Step Time Lambda 4318000 86360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04607e+03 1.26268e+04 5.23432e+01 5.46821e+01 -9.14898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51133e+04 -1.53870e+04 -1.26210e+05 3.15581e+04 -9.46521e+04 Temperature Pressure (bar) Constr. rmsd 3.01869e+02 -9.87673e-01 1.94308e-04 DD step 4318499 load imb.: force 20.5% Step Time Lambda 4318500 86370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92822e+03 1.21009e+04 5.76720e+01 9.94898e+01 -9.08832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46874e+04 -1.51050e+04 -1.25489e+05 3.16857e+04 -9.38036e+04 Temperature Pressure (bar) Constr. rmsd 3.03089e+02 4.62790e+01 2.08555e-04 DD step 4318999 load imb.: force 19.1% Step Time Lambda 4319000 86380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22403e+03 1.20528e+04 3.74088e+01 4.60088e+01 -9.14312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49210e+04 -1.52122e+04 -1.26204e+05 3.15834e+04 -9.46209e+04 Temperature Pressure (bar) Constr. rmsd 3.02110e+02 6.18919e+00 1.88184e-04 DD step 4319499 load imb.: force 20.9% Step Time Lambda 4319500 86390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09599e+03 1.23135e+04 3.42500e+01 4.97130e+01 -9.11344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52515e+04 -1.53506e+04 -1.26243e+05 3.18858e+04 -9.43571e+04 Temperature Pressure (bar) Constr. rmsd 3.05004e+02 -2.24702e+00 1.95078e-04 DD step 4319999 load imb.: force 20.1% Step Time Lambda 4320000 86400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92572e+03 1.23695e+04 2.90271e+01 6.37750e+01 -9.08849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52208e+04 -1.52865e+04 -1.26004e+05 3.14364e+04 -9.45678e+04 Temperature Pressure (bar) Constr. rmsd 3.00705e+02 2.60079e+00 1.93749e-04 DD step 4320499 load imb.: force 22.1% Step Time Lambda 4320500 86410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99291e+03 1.22405e+04 4.90989e+01 8.59713e+01 -9.13334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45316e+04 -1.52741e+04 -1.25771e+05 3.17648e+04 -9.40058e+04 Temperature Pressure (bar) Constr. rmsd 3.03846e+02 -4.09857e+01 1.92837e-04 DD step 4320999 load imb.: force 19.9% Step Time Lambda 4321000 86420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18810e+03 1.22272e+04 3.57501e+01 5.96650e+01 -9.16619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43407e+04 -1.52815e+04 -1.25773e+05 3.17323e+04 -9.40411e+04 Temperature Pressure (bar) Constr. rmsd 3.03535e+02 -9.84895e+01 1.96642e-04 DD step 4321499 load imb.: force 21.5% Step Time Lambda 4321500 86430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93612e+03 1.21222e+04 3.47414e+01 6.11015e+01 -9.10630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44956e+04 -1.49317e+04 -1.25336e+05 3.09074e+04 -9.44288e+04 Temperature Pressure (bar) Constr. rmsd 2.95645e+02 1.41914e+01 1.85793e-04 DD step 4321999 load imb.: force 19.3% Step Time Lambda 4322000 86440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01027e+03 1.21230e+04 4.25062e+01 7.19986e+01 -9.11038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52041e+04 -1.53191e+04 -1.26379e+05 3.13027e+04 -9.50764e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 9.30115e+01 1.95373e-04 DD step 4322499 load imb.: force 19.3% Step Time Lambda 4322500 86450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92064e+03 1.23796e+04 3.41494e+01 6.53726e+01 -9.15202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51671e+04 -1.51850e+04 -1.26473e+05 3.14588e+04 -9.50137e+04 Temperature Pressure (bar) Constr. rmsd 3.00919e+02 4.38188e+01 1.93951e-04 DD step 4322999 load imb.: force 22.0% Step Time Lambda 4323000 86460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11534e+03 1.20749e+04 4.44919e+01 7.71561e+01 -9.09778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41819e+04 -1.53294e+04 -1.25177e+05 3.18562e+04 -9.33210e+04 Temperature Pressure (bar) Constr. rmsd 3.04720e+02 -8.72180e+01 1.85570e-04 DD step 4323499 load imb.: force 18.3% Step Time Lambda 4323500 86470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12375e+03 1.21529e+04 6.41078e+01 5.47089e+01 -9.07226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48698e+04 -1.52704e+04 -1.25467e+05 3.11796e+04 -9.42878e+04 Temperature Pressure (bar) Constr. rmsd 2.98248e+02 5.53905e+01 1.99526e-04 DD step 4323999 load imb.: force 17.6% Step Time Lambda 4324000 86480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87185e+03 1.21122e+04 3.82086e+01 5.41211e+01 -9.08005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45319e+04 -1.51200e+04 -1.25376e+05 3.11701e+04 -9.42060e+04 Temperature Pressure (bar) Constr. rmsd 2.98157e+02 -1.33447e+01 1.89615e-04 DD step 4324499 load imb.: force 20.0% Step Time Lambda 4324500 86490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15368e+03 1.23873e+04 3.49029e+01 5.04924e+01 -9.09453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54683e+04 -1.55068e+04 -1.26294e+05 3.08620e+04 -9.54320e+04 Temperature Pressure (bar) Constr. rmsd 2.95210e+02 -1.88290e+01 1.91881e-04 DD step 4324999 load imb.: force 19.6% Step Time Lambda 4325000 86500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85399e+03 1.23386e+04 4.73084e+01 4.84679e+01 -9.10702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50385e+04 -1.51954e+04 -1.26016e+05 3.18520e+04 -9.41637e+04 Temperature Pressure (bar) Constr. rmsd 3.04680e+02 -4.07018e+00 2.02495e-04 DD step 4325499 load imb.: force 18.1% Step Time Lambda 4325500 86510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10265e+03 1.21810e+04 3.05276e+01 5.95551e+01 -9.12667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46098e+04 -1.53059e+04 -1.25809e+05 3.18144e+04 -9.39942e+04 Temperature Pressure (bar) Constr. rmsd 3.04320e+02 -7.42398e+01 1.93877e-04 DD step 4325999 load imb.: force 16.3% Step Time Lambda 4326000 86520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10108e+03 1.23214e+04 3.52206e+01 5.06221e+01 -9.15221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48845e+04 -1.53135e+04 -1.26212e+05 3.14493e+04 -9.47624e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 5.68904e+01 1.88862e-04 DD step 4326499 load imb.: force 18.3% Step Time Lambda 4326500 86530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09572e+03 1.22343e+04 6.13951e+01 4.12104e+01 -9.11406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49266e+04 -1.52436e+04 -1.25878e+05 3.17040e+04 -9.41742e+04 Temperature Pressure (bar) Constr. rmsd 3.03264e+02 8.43889e+00 2.09847e-04 DD step 4326999 load imb.: force 16.6% Step Time Lambda 4327000 86540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98951e+03 1.22636e+04 3.54086e+01 9.23788e+01 -9.14625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42855e+04 -1.52799e+04 -1.25647e+05 3.10279e+04 -9.46192e+04 Temperature Pressure (bar) Constr. rmsd 2.96797e+02 6.89130e+00 1.92701e-04 DD step 4327499 load imb.: force 19.6% Step Time Lambda 4327500 86550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04249e+03 1.21909e+04 4.37812e+01 6.04407e+01 -9.13183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57041e+04 -1.52717e+04 -1.26957e+05 3.15946e+04 -9.53620e+04 Temperature Pressure (bar) Constr. rmsd 3.02218e+02 7.29635e+01 1.97465e-04 DD step 4327999 load imb.: force 21.6% Step Time Lambda 4328000 86560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02131e+03 1.22489e+04 5.04180e+01 5.24207e+01 -9.13233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51412e+04 -1.53395e+04 -1.26431e+05 3.14910e+04 -9.49399e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 5.26652e+01 1.97410e-04 DD step 4328499 load imb.: force 18.4% Step Time Lambda 4328500 86570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06465e+03 1.23449e+04 3.13332e+01 4.27783e+01 -9.06882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55018e+04 -1.53166e+04 -1.26023e+05 3.13555e+04 -9.46674e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 1.59530e+01 1.94107e-04 DD step 4328999 load imb.: force 20.4% Step Time Lambda 4329000 86580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10560e+03 1.22323e+04 4.45902e+01 7.06789e+01 -9.11270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45794e+04 -1.52838e+04 -1.25537e+05 3.10321e+04 -9.45049e+04 Temperature Pressure (bar) Constr. rmsd 2.96837e+02 2.63927e+01 2.00609e-04 DD step 4329499 load imb.: force 21.4% Step Time Lambda 4329500 86590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07976e+03 1.24077e+04 4.85030e+01 5.28198e+01 -9.09273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45668e+04 -1.53351e+04 -1.25240e+05 3.12597e+04 -9.39807e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 1.13396e+01 1.88146e-04 DD step 4329999 load imb.: force 20.6% Step Time Lambda 4330000 86600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98221e+03 1.22890e+04 2.21909e+01 8.13905e+01 -9.08995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47467e+04 -1.52460e+04 -1.25517e+05 3.13840e+04 -9.41334e+04 Temperature Pressure (bar) Constr. rmsd 3.00203e+02 -6.76025e+00 1.92040e-04 DD step 4330499 load imb.: force 20.9% Step Time Lambda 4330500 86610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12528e+03 1.21434e+04 4.15455e+01 5.69934e+01 -9.13182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45693e+04 -1.53361e+04 -1.25856e+05 3.11171e+04 -9.47392e+04 Temperature Pressure (bar) Constr. rmsd 2.97650e+02 -7.67120e+01 1.97625e-04 DD step 4330999 load imb.: force 21.0% Step Time Lambda 4331000 86620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21430e+03 1.22260e+04 3.98766e+01 4.82823e+01 -9.11573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48700e+04 -1.53264e+04 -1.25825e+05 3.15807e+04 -9.42445e+04 Temperature Pressure (bar) Constr. rmsd 3.02085e+02 1.82315e+01 2.06986e-04 DD step 4331499 load imb.: force 17.7% Step Time Lambda 4331500 86630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17326e+03 1.24835e+04 2.84897e+01 6.59203e+01 -9.11015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46609e+04 -1.54193e+04 -1.25430e+05 3.15877e+04 -9.38428e+04 Temperature Pressure (bar) Constr. rmsd 3.02152e+02 -5.97533e+01 1.85363e-04 DD step 4331999 load imb.: force 18.3% Step Time Lambda 4332000 86640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04464e+03 1.20419e+04 3.45277e+01 5.74966e+01 -9.15762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42711e+04 -1.51114e+04 -1.25780e+05 3.11340e+04 -9.46461e+04 Temperature Pressure (bar) Constr. rmsd 2.97812e+02 -4.15133e+01 1.92265e-04 DD step 4332499 load imb.: force 18.2% Step Time Lambda 4332500 86650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96213e+03 1.22102e+04 4.98116e+01 5.37378e+01 -9.03636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50543e+04 -1.52655e+04 -1.25407e+05 3.15852e+04 -9.38222e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 1.23374e+02 1.96208e-04 DD step 4332999 load imb.: force 20.0% Step Time Lambda 4333000 86660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91864e+03 1.24427e+04 3.42926e+01 4.90707e+01 -9.14251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52748e+04 -1.53134e+04 -1.26569e+05 3.12619e+04 -9.53067e+04 Temperature Pressure (bar) Constr. rmsd 2.99035e+02 -4.73621e+01 1.97633e-04 DD step 4333499 load imb.: force 19.9% Step Time Lambda 4333500 86670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04541e+03 1.22330e+04 3.17525e+01 4.52924e+01 -9.15019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51517e+04 -1.52401e+04 -1.26538e+05 3.09893e+04 -9.55490e+04 Temperature Pressure (bar) Constr. rmsd 2.96428e+02 8.98960e+00 2.00743e-04 DD step 4333999 load imb.: force 18.4% Step Time Lambda 4334000 86680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08767e+03 1.22459e+04 5.12608e+01 7.36686e+01 -9.19842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43248e+04 -1.53946e+04 -1.26245e+05 3.09715e+04 -9.52738e+04 Temperature Pressure (bar) Constr. rmsd 2.96257e+02 -1.25032e+02 2.02910e-04 DD step 4334499 load imb.: force 18.8% Step Time Lambda 4334500 86690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88924e+03 1.21415e+04 3.05349e+01 5.38855e+01 -9.15476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41058e+04 -1.52647e+04 -1.25803e+05 3.20765e+04 -9.37264e+04 Temperature Pressure (bar) Constr. rmsd 3.06828e+02 -1.04436e+02 1.90836e-04 DD step 4334999 load imb.: force 21.7% Step Time Lambda 4335000 86700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04786e+03 1.22707e+04 4.08044e+01 4.31079e+01 -9.11772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48267e+04 -1.52341e+04 -1.25835e+05 3.12000e+04 -9.46355e+04 Temperature Pressure (bar) Constr. rmsd 2.98443e+02 3.89047e+01 1.91443e-04 DD step 4335499 load imb.: force 23.1% Step Time Lambda 4335500 86710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10152e+03 1.23056e+04 4.47647e+01 7.33458e+01 -9.16170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47198e+04 -1.52304e+04 -1.26042e+05 3.09157e+04 -9.51261e+04 Temperature Pressure (bar) Constr. rmsd 2.95724e+02 1.69997e+01 1.89178e-04 DD step 4335999 load imb.: force 21.7% Step Time Lambda 4336000 86720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01379e+03 1.23562e+04 4.79154e+01 4.84598e+01 -9.07626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47298e+04 -1.52838e+04 -1.25310e+05 3.11867e+04 -9.41231e+04 Temperature Pressure (bar) Constr. rmsd 2.98316e+02 -8.79650e+01 1.95086e-04 DD step 4336499 load imb.: force 20.0% Step Time Lambda 4336500 86730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92794e+03 1.26721e+04 1.93907e+01 5.77491e+01 -9.09669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51570e+04 -1.52289e+04 -1.25676e+05 3.10940e+04 -9.45816e+04 Temperature Pressure (bar) Constr. rmsd 2.97429e+02 3.31644e+01 1.96680e-04 DD step 4336999 load imb.: force 20.5% Step Time Lambda 4337000 86740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12983e+03 1.22737e+04 2.56072e+01 6.11328e+01 -9.09265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52120e+04 -1.53267e+04 -1.25975e+05 3.12357e+04 -9.47393e+04 Temperature Pressure (bar) Constr. rmsd 2.98784e+02 7.74535e+01 1.98870e-04 DD step 4337499 load imb.: force 19.5% Step Time Lambda 4337500 86750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07036e+03 1.23313e+04 3.27216e+01 5.35136e+01 -9.11084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50554e+04 -1.52448e+04 -1.25921e+05 3.12760e+04 -9.46447e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 1.16405e+02 1.97550e-04 DD step 4337999 load imb.: force 17.7% Step Time Lambda 4338000 86760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09807e+03 1.23227e+04 4.23626e+01 6.23505e+01 -9.05274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49955e+04 -1.52397e+04 -1.25237e+05 3.13175e+04 -9.39196e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 -2.01862e+01 1.88676e-04 DD step 4338499 load imb.: force 18.0% Step Time Lambda 4338500 86770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10301e+03 1.21673e+04 2.34877e+01 5.30750e+01 -9.12980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39079e+04 -1.51780e+04 -1.25037e+05 3.15688e+04 -9.34683e+04 Temperature Pressure (bar) Constr. rmsd 3.01971e+02 -7.51500e+01 1.97152e-04 DD step 4338999 load imb.: force 20.0% Step Time Lambda 4339000 86780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21115e+03 1.22874e+04 2.61267e+01 7.94529e+01 -9.09401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45184e+04 -1.53063e+04 -1.25161e+05 3.12469e+04 -9.39138e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 2.55990e+01 2.04164e-04 DD step 4339499 load imb.: force 19.8% Step Time Lambda 4339500 86790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09801e+03 1.22666e+04 3.30406e+01 5.13090e+01 -9.10088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49441e+04 -1.52934e+04 -1.25797e+05 3.13061e+04 -9.44912e+04 Temperature Pressure (bar) Constr. rmsd 2.99459e+02 -2.78823e+01 1.89082e-04 DD step 4339999 load imb.: force 21.7% Step Time Lambda 4340000 86800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11522e+03 1.24237e+04 3.47689e+01 6.43500e+01 -9.09152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54595e+04 -1.54886e+04 -1.26225e+05 3.15495e+04 -9.46758e+04 Temperature Pressure (bar) Constr. rmsd 3.01786e+02 9.26254e+00 2.03872e-04 DD step 4340499 load imb.: force 18.4% Step Time Lambda 4340500 86810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10597e+03 1.22188e+04 2.00707e+01 4.46944e+01 -9.13403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49554e+04 -1.52713e+04 -1.26177e+05 3.09563e+04 -9.52211e+04 Temperature Pressure (bar) Constr. rmsd 2.96113e+02 -2.22964e+00 1.97219e-04 DD step 4340999 load imb.: force 20.3% Step Time Lambda 4341000 86820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03219e+03 1.23153e+04 5.98419e+01 5.86745e+01 -9.13101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50293e+04 -1.52811e+04 -1.26155e+05 3.15683e+04 -9.45862e+04 Temperature Pressure (bar) Constr. rmsd 3.01966e+02 -6.51461e+01 1.89123e-04 DD step 4341499 load imb.: force 16.6% Step Time Lambda 4341500 86830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96687e+03 1.21854e+04 2.21388e+01 4.68610e+01 -9.10596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43913e+04 -1.50439e+04 -1.25274e+05 3.17234e+04 -9.35501e+04 Temperature Pressure (bar) Constr. rmsd 3.03450e+02 -2.36317e+01 1.94640e-04 DD step 4341999 load imb.: force 21.3% Step Time Lambda 4342000 86840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06654e+03 1.22548e+04 2.36065e+01 4.59540e+01 -9.09022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48276e+04 -1.51835e+04 -1.25522e+05 3.15309e+04 -9.39916e+04 Temperature Pressure (bar) Constr. rmsd 3.01608e+02 -2.77623e+00 2.08366e-04 DD step 4342499 load imb.: force 20.9% Step Time Lambda 4342500 86850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22413e+03 1.22987e+04 2.78407e+01 6.40822e+01 -9.11118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47609e+04 -1.52609e+04 -1.25519e+05 3.13838e+04 -9.41350e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 7.16592e+01 1.95255e-04 DD step 4342999 load imb.: force 17.9% Step Time Lambda 4343000 86860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19109e+03 1.22609e+04 4.38895e+01 6.76516e+01 -9.06406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50884e+04 -1.52806e+04 -1.25446e+05 3.13212e+04 -9.41249e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 1.35915e+02 1.94646e-04 DD step 4343499 load imb.: force 20.9% Step Time Lambda 4343500 86870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99000e+03 1.22322e+04 3.89024e+01 6.22631e+01 -9.09312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48902e+04 -1.51782e+04 -1.25676e+05 3.13093e+04 -9.43671e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 8.84336e+01 1.99552e-04 DD step 4343999 load imb.: force 20.3% Step Time Lambda 4344000 86880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16440e+03 1.21401e+04 4.28873e+01 5.49184e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47857e+04 -1.51899e+04 -1.25652e+05 3.08043e+04 -9.48475e+04 Temperature Pressure (bar) Constr. rmsd 2.94658e+02 8.35636e+01 1.92008e-04 DD step 4344499 load imb.: force 18.5% Step Time Lambda 4344500 86890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99395e+03 1.22577e+04 3.77784e+01 6.55039e+01 -9.07410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50006e+04 -1.51936e+04 -1.25580e+05 3.14077e+04 -9.41726e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 -6.40031e+01 1.93055e-04 DD step 4344999 load imb.: force 20.6% Step Time Lambda 4345000 86900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17729e+03 1.23712e+04 3.05944e+01 4.49387e+01 -9.13558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52962e+04 -1.53894e+04 -1.26417e+05 3.17481e+04 -9.46693e+04 Temperature Pressure (bar) Constr. rmsd 3.03686e+02 -2.58146e+01 2.12589e-04 DD step 4345499 load imb.: force 19.5% Step Time Lambda 4345500 86910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20509e+03 1.24928e+04 4.25135e+01 6.24044e+01 -9.09623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53468e+04 -1.54685e+04 -1.25975e+05 3.16527e+04 -9.43221e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 1.01407e+01 1.93453e-04 DD step 4345999 load imb.: force 17.6% Step Time Lambda 4346000 86920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15714e+03 1.21938e+04 3.49487e+01 8.68004e+01 -9.12784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45605e+04 -1.53400e+04 -1.25706e+05 3.13723e+04 -9.43339e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 9.37215e+01 2.07803e-04 DD step 4346499 load imb.: force 17.5% Step Time Lambda 4346500 86930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02483e+03 1.24282e+04 4.44482e+01 6.46044e+01 -9.06055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53674e+04 -1.52892e+04 -1.25700e+05 3.11866e+04 -9.45135e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 -2.75753e+01 1.93436e-04 DD step 4346999 load imb.: force 20.2% Step Time Lambda 4347000 86940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17782e+03 1.24064e+04 4.68116e+01 7.22705e+01 -9.07400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56502e+04 -1.53862e+04 -1.26073e+05 3.11479e+04 -9.49251e+04 Temperature Pressure (bar) Constr. rmsd 2.97945e+02 2.88264e+01 1.93863e-04 DD step 4347499 load imb.: force 19.1% Step Time Lambda 4347500 86950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02021e+03 1.22994e+04 3.54446e+01 5.32692e+01 -9.16749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46676e+04 -1.53083e+04 -1.26242e+05 3.12549e+04 -9.49876e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 5.13626e+01 2.01789e-04 DD step 4347999 load imb.: force 17.4% Step Time Lambda 4348000 86960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09745e+03 1.22875e+04 4.27389e+01 6.16857e+01 -9.09979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51044e+04 -1.53149e+04 -1.25928e+05 3.12648e+04 -9.46631e+04 Temperature Pressure (bar) Constr. rmsd 2.99063e+02 6.54008e+01 1.95593e-04 DD step 4348499 load imb.: force 20.7% Step Time Lambda 4348500 86970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05547e+03 1.20603e+04 4.44054e+01 5.50939e+01 -9.09999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.52092e+04 -1.25618e+05 3.12397e+04 -9.43784e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 -1.08129e+01 2.04439e-04 DD step 4348999 load imb.: force 19.4% Step Time Lambda 4349000 86980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93461e+03 1.22096e+04 3.37329e+01 7.19777e+01 -9.13286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42400e+04 -1.51851e+04 -1.25504e+05 3.10932e+04 -9.44105e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 -4.43105e+01 1.82466e-04 DD step 4349499 load imb.: force 17.9% Step Time Lambda 4349500 86990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11086e+03 1.23799e+04 4.38143e+01 4.39546e+01 -9.11812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46184e+04 -1.52733e+04 -1.25494e+05 3.12697e+04 -9.42246e+04 Temperature Pressure (bar) Constr. rmsd 2.99110e+02 1.32451e+01 1.93824e-04 DD step 4349999 load imb.: force 20.6% Step Time Lambda 4350000 87000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06042e+03 1.21272e+04 2.51308e+01 6.46866e+01 -9.10414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40314e+04 -1.51861e+04 -1.24981e+05 3.10657e+04 -9.39157e+04 Temperature Pressure (bar) Constr. rmsd 2.97159e+02 1.22862e+01 1.86740e-04 DD step 4350499 load imb.: force 18.1% Step Time Lambda 4350500 87010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93524e+03 1.23781e+04 3.39096e+01 5.18240e+01 -9.12116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42820e+04 -1.51806e+04 -1.25275e+05 3.12021e+04 -9.40730e+04 Temperature Pressure (bar) Constr. rmsd 2.98463e+02 -6.96520e+00 1.99074e-04 DD step 4350999 load imb.: force 17.8% Step Time Lambda 4351000 87020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99725e+03 1.22003e+04 3.19249e+01 6.77621e+01 -9.09713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46289e+04 -1.51355e+04 -1.25438e+05 3.15822e+04 -9.38563e+04 Temperature Pressure (bar) Constr. rmsd 3.02099e+02 7.71260e+01 2.01083e-04 DD step 4351499 load imb.: force 18.4% Step Time Lambda 4351500 87030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14715e+03 1.24423e+04 2.95483e+01 6.13033e+01 -9.11867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51169e+04 -1.54328e+04 -1.26056e+05 3.16007e+04 -9.44554e+04 Temperature Pressure (bar) Constr. rmsd 3.02276e+02 4.16530e+01 1.98668e-04 DD step 4351999 load imb.: force 17.4% Step Time Lambda 4352000 87040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06943e+03 1.22412e+04 3.34738e+01 5.86560e+01 -9.09486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49321e+04 -1.53244e+04 -1.25802e+05 3.11937e+04 -9.46087e+04 Temperature Pressure (bar) Constr. rmsd 2.98383e+02 8.73201e+01 1.97898e-04 DD step 4352499 load imb.: force 16.4% Step Time Lambda 4352500 87050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09053e+03 1.21648e+04 3.91697e+01 4.92147e+01 -9.07406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41678e+04 -1.52444e+04 -1.24809e+05 3.17753e+04 -9.30338e+04 Temperature Pressure (bar) Constr. rmsd 3.03946e+02 6.14121e+00 2.03480e-04 DD step 4352999 load imb.: force 18.9% Step Time Lambda 4353000 87060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99852e+03 1.22706e+04 3.67922e+01 4.79322e+01 -9.09909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51761e+04 -1.52810e+04 -1.26094e+05 3.13466e+04 -9.47475e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 2.00054e+01 1.94444e-04 DD step 4353499 load imb.: force 21.7% Step Time Lambda 4353500 87070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97806e+03 1.22722e+04 3.44841e+01 6.80062e+01 -9.14521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51062e+04 -1.52979e+04 -1.26503e+05 3.13340e+04 -9.51695e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 4.48528e+01 1.97286e-04 DD step 4353999 load imb.: force 19.4% Step Time Lambda 4354000 87080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06800e+03 1.22748e+04 1.47549e+01 6.46423e+01 -9.14301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46386e+04 -1.52241e+04 -1.25871e+05 3.13909e+04 -9.44798e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 6.25799e+01 2.02351e-04 DD step 4354499 load imb.: force 17.2% Step Time Lambda 4354500 87090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98351e+03 1.24798e+04 5.08580e+01 4.73715e+01 -9.12872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52856e+04 -1.52940e+04 -1.26305e+05 3.12083e+04 -9.50970e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 1.17207e+00 1.88577e-04 DD step 4354999 load imb.: force 20.8% Step Time Lambda 4355000 87100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02916e+03 1.24200e+04 2.87563e+01 7.23595e+01 -9.15657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50476e+04 -1.52710e+04 -1.26334e+05 3.14349e+04 -9.48991e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 -2.88726e+01 1.95418e-04 DD step 4355499 load imb.: force 20.7% Step Time Lambda 4355500 87110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17313e+03 1.22846e+04 3.04078e+01 4.93989e+01 -9.14593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50071e+04 -1.53023e+04 -1.26231e+05 3.10994e+04 -9.51318e+04 Temperature Pressure (bar) Constr. rmsd 2.97481e+02 -1.68499e+01 1.97578e-04 DD step 4355999 load imb.: force 18.0% Step Time Lambda 4356000 87120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10531e+03 1.22584e+04 5.60614e+01 3.54323e+01 -9.16131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51208e+04 -1.52633e+04 -1.26542e+05 3.14004e+04 -9.51416e+04 Temperature Pressure (bar) Constr. rmsd 3.00360e+02 -5.84476e+01 1.99384e-04 DD step 4356499 load imb.: force 20.4% Step Time Lambda 4356500 87130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21074e+03 1.23094e+04 3.44510e+01 4.62559e+01 -9.15306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48436e+04 -1.53309e+04 -1.26104e+05 3.14122e+04 -9.46921e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 1.03914e+01 2.02168e-04 DD step 4356999 load imb.: force 17.9% Step Time Lambda 4357000 87140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18701e+03 1.24613e+04 4.73159e+01 5.89123e+01 -9.13061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55310e+04 -1.55715e+04 -1.26654e+05 3.19516e+04 -9.47025e+04 Temperature Pressure (bar) Constr. rmsd 3.05633e+02 2.90490e+01 1.99103e-04 DD step 4357499 load imb.: force 20.1% Step Time Lambda 4357500 87150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07931e+03 1.23206e+04 3.04508e+01 6.22166e+01 -9.14702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51150e+04 -1.52793e+04 -1.26372e+05 3.18953e+04 -9.44766e+04 Temperature Pressure (bar) Constr. rmsd 3.05094e+02 -1.02090e+02 2.02353e-04 DD step 4357999 load imb.: force 19.1% Step Time Lambda 4358000 87160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06834e+03 1.21160e+04 3.13090e+01 4.57781e+01 -9.14759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47122e+04 -1.51439e+04 -1.26071e+05 3.12949e+04 -9.47756e+04 Temperature Pressure (bar) Constr. rmsd 2.99351e+02 -4.80459e+01 2.12432e-04 DD step 4358499 load imb.: force 18.1% Step Time Lambda 4358500 87170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81965e+03 1.22107e+04 6.09559e+01 7.78591e+01 -9.06184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50762e+04 -1.51873e+04 -1.25713e+05 3.16311e+04 -9.40816e+04 Temperature Pressure (bar) Constr. rmsd 3.02567e+02 -1.57317e+01 1.94528e-04 DD step 4358999 load imb.: force 22.5% Step Time Lambda 4359000 87180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09611e+03 1.23514e+04 4.02920e+01 5.02144e+01 -9.10034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48416e+04 -1.52640e+04 -1.25571e+05 3.10412e+04 -9.45298e+04 Temperature Pressure (bar) Constr. rmsd 2.96925e+02 -2.16263e+01 1.99635e-04 DD step 4359499 load imb.: force 15.8% Step Time Lambda 4359500 87190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03374e+03 1.22124e+04 3.09805e+01 6.69774e+01 -9.15068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45043e+04 -1.51543e+04 -1.25821e+05 3.17380e+04 -9.40833e+04 Temperature Pressure (bar) Constr. rmsd 3.03590e+02 9.96079e+01 2.05045e-04 DD step 4359999 load imb.: force 18.5% Step Time Lambda 4360000 87200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05111e+03 1.20957e+04 3.98345e+01 7.09355e+01 -9.15923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46395e+04 -1.50384e+04 -1.26013e+05 3.10769e+04 -9.49357e+04 Temperature Pressure (bar) Constr. rmsd 2.97266e+02 3.36454e+01 2.13247e-04 DD step 4360499 load imb.: force 19.2% Step Time Lambda 4360500 87210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11446e+03 1.21236e+04 4.94872e+01 5.43003e+01 -9.08609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49299e+04 -1.52494e+04 -1.25698e+05 3.13251e+04 -9.43734e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 -5.96066e+01 1.86295e-04 DD step 4360999 load imb.: force 22.3% Step Time Lambda 4361000 87220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89448e+03 1.25201e+04 2.08982e+01 5.44476e+01 -9.11293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52452e+04 -1.53033e+04 -1.26188e+05 3.10504e+04 -9.51374e+04 Temperature Pressure (bar) Constr. rmsd 2.97013e+02 1.38228e+01 1.85404e-04 DD step 4361499 load imb.: force 20.3% Step Time Lambda 4361500 87230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88720e+03 1.22645e+04 3.91767e+01 4.39411e+01 -9.11314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45268e+04 -1.52166e+04 -1.25640e+05 3.20733e+04 -9.35665e+04 Temperature Pressure (bar) Constr. rmsd 3.06797e+02 7.43039e+01 2.10742e-04 DD step 4361999 load imb.: force 22.1% Step Time Lambda 4362000 87240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91853e+03 1.22811e+04 4.41672e+01 6.32789e+01 -9.11836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46807e+04 -1.53185e+04 -1.25876e+05 3.13254e+04 -9.45505e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 -4.50070e+01 2.03708e-04 DD step 4362499 load imb.: force 22.5% Step Time Lambda 4362500 87250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01986e+03 1.20694e+04 2.21300e+01 6.85524e+01 -9.16972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44168e+04 -1.50376e+04 -1.25972e+05 3.13606e+04 -9.46111e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 -3.03357e+01 1.99132e-04 DD step 4362999 load imb.: force 18.3% Step Time Lambda 4363000 87260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17919e+03 1.24076e+04 2.25925e+01 7.33632e+01 -9.12534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46627e+04 -1.52937e+04 -1.25527e+05 3.11435e+04 -9.43835e+04 Temperature Pressure (bar) Constr. rmsd 2.97903e+02 -6.65050e+00 1.82185e-04 DD step 4363499 load imb.: force 18.9% Step Time Lambda 4363500 87270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98041e+03 1.21677e+04 2.91059e+01 7.13556e+01 -9.11144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48104e+04 -1.52620e+04 -1.25938e+05 3.14356e+04 -9.45025e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 -1.20189e+01 1.85202e-04 DD step 4363999 load imb.: force 20.9% Step Time Lambda 4364000 87280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92208e+03 1.22626e+04 4.09239e+01 8.89378e+01 -9.09295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50823e+04 -1.52674e+04 -1.25965e+05 3.13457e+04 -9.46190e+04 Temperature Pressure (bar) Constr. rmsd 2.99837e+02 -5.23748e+01 1.92839e-04 DD step 4364499 load imb.: force 19.0% Step Time Lambda 4364500 87290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88482e+03 1.21583e+04 5.31267e+01 7.04429e+01 -9.06218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47208e+04 -1.51689e+04 -1.25345e+05 3.10560e+04 -9.42888e+04 Temperature Pressure (bar) Constr. rmsd 2.97066e+02 -2.98601e+01 1.94126e-04 DD step 4364999 load imb.: force 18.4% Step Time Lambda 4365000 87300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08909e+03 1.23201e+04 4.60140e+01 6.35475e+01 -9.05058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56021e+04 -1.52069e+04 -1.25796e+05 3.14254e+04 -9.43707e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 3.07158e+01 1.96375e-04 DD step 4365499 load imb.: force 19.2% Step Time Lambda 4365500 87310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09329e+03 1.21331e+04 4.10124e+01 7.85234e+01 -9.10067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49744e+04 -1.53170e+04 -1.25952e+05 3.14854e+04 -9.44668e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 7.03735e+00 1.92979e-04 DD step 4365999 load imb.: force 22.4% Step Time Lambda 4366000 87320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03491e+03 1.20986e+04 2.50265e+01 5.02982e+01 -9.08027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46495e+04 -1.52471e+04 -1.25490e+05 3.16499e+04 -9.38405e+04 Temperature Pressure (bar) Constr. rmsd 3.02746e+02 -9.99254e+01 1.91195e-04 DD step 4366499 load imb.: force 20.1% Step Time Lambda 4366500 87330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95536e+03 1.24213e+04 4.03932e+01 7.79797e+01 -9.08652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51539e+04 -1.53187e+04 -1.25843e+05 3.16540e+04 -9.41888e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 2.54857e+01 1.93532e-04 DD step 4366999 load imb.: force 19.8% Step Time Lambda 4367000 87340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26671e+03 1.20925e+04 2.31029e+01 7.26655e+01 -9.12381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48671e+04 -1.52274e+04 -1.25878e+05 3.11357e+04 -9.47419e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 8.31179e+01 2.02467e-04 DD step 4367499 load imb.: force 20.7% Step Time Lambda 4367500 87350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04842e+03 1.24007e+04 2.95252e+01 6.22834e+01 -9.10091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49951e+04 -1.52776e+04 -1.25741e+05 3.14845e+04 -9.42564e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 5.26118e+00 2.00414e-04 DD step 4367999 load imb.: force 20.1% Step Time Lambda 4368000 87360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15521e+03 1.21062e+04 3.80507e+01 5.60611e+01 -9.12105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46073e+04 -1.52324e+04 -1.25695e+05 3.16102e+04 -9.40845e+04 Temperature Pressure (bar) Constr. rmsd 3.02367e+02 -5.59131e+01 2.02943e-04 DD step 4368499 load imb.: force 21.9% Step Time Lambda 4368500 87370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95476e+03 1.21519e+04 3.75492e+01 6.58740e+01 -9.14769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45834e+04 -1.51761e+04 -1.26026e+05 3.18739e+04 -9.41524e+04 Temperature Pressure (bar) Constr. rmsd 3.04890e+02 4.85292e+01 2.00342e-04 DD step 4368999 load imb.: force 20.1% Step Time Lambda 4369000 87380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18321e+03 1.23665e+04 3.24965e+01 5.57758e+01 -9.08306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51479e+04 -1.53045e+04 -1.25645e+05 3.17564e+04 -9.38887e+04 Temperature Pressure (bar) Constr. rmsd 3.03765e+02 -1.58639e+00 2.04308e-04 DD step 4369499 load imb.: force 18.9% Step Time Lambda 4369500 87390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98100e+03 1.22056e+04 3.22748e+01 6.01846e+01 -9.10602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43067e+04 -1.51441e+04 -1.25232e+05 3.12882e+04 -9.39437e+04 Temperature Pressure (bar) Constr. rmsd 2.99286e+02 6.20535e+00 1.96818e-04 DD step 4369999 load imb.: force 17.4% Step Time Lambda 4370000 87400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03845e+03 1.19755e+04 3.04123e+01 8.45348e+01 -9.12203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42209e+04 -1.51614e+04 -1.25474e+05 3.12728e+04 -9.42009e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 9.76616e+00 1.97178e-04 DD step 4370499 load imb.: force 22.3% Step Time Lambda 4370500 87410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01826e+03 1.22716e+04 5.97683e+01 7.30125e+01 -9.13049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54758e+04 -1.54147e+04 -1.26773e+05 3.15162e+04 -9.52565e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 7.16031e+01 2.01523e-04 DD step 4370999 load imb.: force 18.6% Step Time Lambda 4371000 87420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10233e+03 1.23079e+04 3.42544e+01 7.37949e+01 -9.13319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44487e+04 -1.51787e+04 -1.25441e+05 3.08660e+04 -9.45751e+04 Temperature Pressure (bar) Constr. rmsd 2.95248e+02 -1.73459e+01 1.87691e-04 DD step 4371499 load imb.: force 18.0% Step Time Lambda 4371500 87430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89148e+03 1.20033e+04 3.49099e+01 6.99576e+01 -9.12947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53472e+04 -1.50744e+04 -1.26717e+05 3.14176e+04 -9.52991e+04 Temperature Pressure (bar) Constr. rmsd 3.00524e+02 1.97978e+01 2.09863e-04 DD step 4371999 load imb.: force 18.1% Step Time Lambda 4372000 87440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94602e+03 1.23411e+04 4.53359e+01 8.77897e+01 -9.12505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47358e+04 -1.52003e+04 -1.25766e+05 3.12763e+04 -9.44900e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 -2.31591e+01 1.96831e-04 DD step 4372499 load imb.: force 18.8% Step Time Lambda 4372500 87450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98300e+03 1.23570e+04 3.08944e+01 7.35399e+01 -9.12781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51902e+04 -1.52020e+04 -1.26226e+05 3.10572e+04 -9.51687e+04 Temperature Pressure (bar) Constr. rmsd 2.97077e+02 -5.59997e+00 1.90935e-04 DD step 4372999 load imb.: force 20.4% Step Time Lambda 4373000 87460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02616e+03 1.22448e+04 4.34168e+01 6.47771e+01 -9.08250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49834e+04 -1.51484e+04 -1.25578e+05 3.13115e+04 -9.42662e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 6.53742e+01 1.99336e-04 DD step 4373499 load imb.: force 18.3% Step Time Lambda 4373500 87470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07739e+03 1.21411e+04 4.22616e+01 8.18076e+01 -9.14522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45109e+04 -1.52358e+04 -1.25856e+05 3.19917e+04 -9.38647e+04 Temperature Pressure (bar) Constr. rmsd 3.06016e+02 -8.39282e+01 1.93988e-04 DD step 4373999 load imb.: force 21.2% Step Time Lambda 4374000 87480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13792e+03 1.22133e+04 3.18664e+01 5.27887e+01 -9.11519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50589e+04 -1.51811e+04 -1.25956e+05 3.17236e+04 -9.42325e+04 Temperature Pressure (bar) Constr. rmsd 3.03452e+02 9.44797e+01 1.94908e-04 DD step 4374499 load imb.: force 20.9% Step Time Lambda 4374500 87490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00894e+03 1.21786e+04 4.13069e+01 5.30242e+01 -9.11475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49353e+04 -1.52165e+04 -1.26017e+05 3.08522e+04 -9.51651e+04 Temperature Pressure (bar) Constr. rmsd 2.95117e+02 5.26062e+01 1.89118e-04 DD step 4374999 load imb.: force 16.9% Step Time Lambda 4375000 87500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22037e+03 1.23073e+04 5.70811e+01 4.64230e+01 -9.10591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48667e+04 -1.52865e+04 -1.25581e+05 3.16328e+04 -9.39483e+04 Temperature Pressure (bar) Constr. rmsd 3.02583e+02 -4.29044e+01 1.92672e-04 DD step 4375499 load imb.: force 18.2% Step Time Lambda 4375500 87510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23394e+03 1.22644e+04 3.22530e+01 6.40122e+01 -9.07697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44950e+04 -1.52815e+04 -1.24952e+05 3.16981e+04 -9.32535e+04 Temperature Pressure (bar) Constr. rmsd 3.03207e+02 3.19679e+01 2.04125e-04 DD step 4375999 load imb.: force 16.7% Step Time Lambda 4376000 87520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17599e+03 1.20432e+04 3.53117e+01 5.15690e+01 -9.09387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47523e+04 -1.52615e+04 -1.25646e+05 3.14017e+04 -9.42448e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 6.44593e+01 1.95320e-04 DD step 4376499 load imb.: force 18.4% Step Time Lambda 4376500 87530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06411e+03 1.22723e+04 5.26766e+01 5.91490e+01 -9.13013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41527e+04 -1.52248e+04 -1.25231e+05 3.15385e+04 -9.36921e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 -4.52880e+01 1.86676e-04 DD step 4376999 load imb.: force 19.3% Step Time Lambda 4377000 87540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04886e+03 1.22090e+04 5.38937e+01 4.95392e+01 -9.12385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49692e+04 -1.53122e+04 -1.26159e+05 3.11510e+04 -9.50076e+04 Temperature Pressure (bar) Constr. rmsd 2.97975e+02 -5.47292e+00 1.97481e-04 DD step 4377499 load imb.: force 22.6% Step Time Lambda 4377500 87550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05368e+03 1.21500e+04 4.50458e+01 6.28751e+01 -9.10755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49304e+04 -1.52427e+04 -1.25937e+05 3.14629e+04 -9.44741e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 1.53880e+01 1.92543e-04 DD step 4377999 load imb.: force 18.9% Step Time Lambda 4378000 87560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15988e+03 1.22575e+04 4.83278e+01 5.87950e+01 -9.12191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48320e+04 -1.53906e+04 -1.25917e+05 3.13120e+04 -9.46052e+04 Temperature Pressure (bar) Constr. rmsd 2.99515e+02 -1.76771e+01 1.98998e-04 DD step 4378499 load imb.: force 21.2% Step Time Lambda 4378500 87570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92209e+03 1.24014e+04 4.81905e+01 5.58226e+01 -9.10592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49110e+04 -1.53300e+04 -1.25873e+05 3.13152e+04 -9.45576e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 1.46214e+00 2.08240e-04 DD step 4378999 load imb.: force 20.5% Step Time Lambda 4379000 87580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30403e+03 1.23032e+04 4.70608e+01 4.20551e+01 -9.10346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48128e+04 -1.53539e+04 -1.25505e+05 3.13277e+04 -9.41773e+04 Temperature Pressure (bar) Constr. rmsd 2.99665e+02 6.41610e+01 1.96286e-04 DD step 4379499 load imb.: force 18.5% Step Time Lambda 4379500 87590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99506e+03 1.20819e+04 5.37955e+01 6.58608e+01 -9.10429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48446e+04 -1.52452e+04 -1.25936e+05 3.13170e+04 -9.46191e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 -1.15363e+01 1.93723e-04 DD step 4379999 load imb.: force 22.6% Step Time Lambda 4380000 87600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21648e+03 1.23869e+04 5.75746e+01 6.58101e+01 -9.11532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52850e+04 -1.52329e+04 -1.25944e+05 3.11919e+04 -9.47525e+04 Temperature Pressure (bar) Constr. rmsd 2.98366e+02 7.98751e+01 1.96699e-04 DD step 4380499 load imb.: force 20.1% Step Time Lambda 4380500 87610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16998e+03 1.22691e+04 4.33000e+01 5.15352e+01 -9.04319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49505e+04 -1.52647e+04 -1.25113e+05 3.12426e+04 -9.38705e+04 Temperature Pressure (bar) Constr. rmsd 2.98851e+02 -1.05277e-01 1.86357e-04 DD step 4380999 load imb.: force 19.4% Step Time Lambda 4381000 87620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10867e+03 1.22987e+04 3.34646e+01 4.62608e+01 -9.10329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42992e+04 -1.53700e+04 -1.25215e+05 3.16177e+04 -9.35973e+04 Temperature Pressure (bar) Constr. rmsd 3.02439e+02 -7.87357e+01 2.01437e-04 DD step 4381499 load imb.: force 20.6% Step Time Lambda 4381500 87630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17036e+03 1.22129e+04 3.17404e+01 6.66879e+01 -9.10043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48174e+04 -1.52159e+04 -1.25556e+05 3.14063e+04 -9.41496e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 5.65667e+01 1.94028e-04 DD step 4381999 load imb.: force 21.4% Step Time Lambda 4382000 87640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26030e+03 1.21259e+04 4.09431e+01 8.16516e+01 -9.10137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48632e+04 -1.52998e+04 -1.25668e+05 3.15452e+04 -9.41227e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 4.02922e+01 2.01035e-04 DD step 4382499 load imb.: force 20.5% Step Time Lambda 4382500 87650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04369e+03 1.21632e+04 5.43176e+01 6.33058e+01 -9.10269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47587e+04 -1.52678e+04 -1.25729e+05 3.09577e+04 -9.47712e+04 Temperature Pressure (bar) Constr. rmsd 2.96125e+02 -8.28522e+00 1.90200e-04 DD step 4382999 load imb.: force 17.5% Step Time Lambda 4383000 87660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23632e+03 1.22319e+04 3.06746e+01 7.69730e+01 -9.09275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44673e+04 -1.52792e+04 -1.25098e+05 3.13339e+04 -9.37642e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 -2.60560e+01 1.92970e-04 DD step 4383499 load imb.: force 20.8% Step Time Lambda 4383500 87670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04917e+03 1.21279e+04 4.65708e+01 6.16540e+01 -9.06633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52896e+04 -1.52685e+04 -1.25936e+05 3.15442e+04 -9.43918e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 1.00921e+02 1.96731e-04 DD step 4383999 load imb.: force 19.6% Step Time Lambda 4384000 87680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15836e+03 1.23631e+04 5.89169e+01 7.10678e+01 -9.16361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52116e+04 -1.52668e+04 -1.26463e+05 3.19734e+04 -9.44897e+04 Temperature Pressure (bar) Constr. rmsd 3.05841e+02 5.01251e+01 1.94582e-04 DD step 4384499 load imb.: force 18.7% Step Time Lambda 4384500 87690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13333e+03 1.21407e+04 2.57422e+01 8.04478e+01 -9.08369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44044e+04 -1.53274e+04 -1.25189e+05 3.09968e+04 -9.41917e+04 Temperature Pressure (bar) Constr. rmsd 2.96499e+02 -5.85390e+01 1.80858e-04 DD step 4384999 load imb.: force 21.0% Step Time Lambda 4385000 87700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15833e+03 1.20086e+04 3.85621e+01 7.25827e+01 -9.09810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49024e+04 -1.52970e+04 -1.25902e+05 3.16713e+04 -9.42310e+04 Temperature Pressure (bar) Constr. rmsd 3.02951e+02 -7.17393e+01 1.93401e-04 DD step 4385499 load imb.: force 17.4% Step Time Lambda 4385500 87710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90006e+03 1.22083e+04 4.98668e+01 5.62581e+01 -9.10022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47672e+04 -1.52895e+04 -1.25844e+05 3.14935e+04 -9.43509e+04 Temperature Pressure (bar) Constr. rmsd 3.01251e+02 -1.46441e+01 1.88193e-04 DD step 4385999 load imb.: force 18.7% Step Time Lambda 4386000 87720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23376e+03 1.21406e+04 2.80711e+01 5.49776e+01 -9.12433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46168e+04 -1.51505e+04 -1.25553e+05 3.11342e+04 -9.44190e+04 Temperature Pressure (bar) Constr. rmsd 2.97814e+02 -3.15787e+01 1.94269e-04 DD step 4386499 load imb.: force 19.4% Step Time Lambda 4386500 87730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99899e+03 1.22511e+04 5.01680e+01 6.98180e+01 -9.12884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44583e+04 -1.52289e+04 -1.25606e+05 3.16467e+04 -9.39589e+04 Temperature Pressure (bar) Constr. rmsd 3.02716e+02 -3.88377e+01 1.90322e-04 DD step 4386999 load imb.: force 19.0% Step Time Lambda 4387000 87740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15416e+03 1.21240e+04 2.53212e+01 5.08339e+01 -9.12677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40013e+04 -1.52462e+04 -1.25161e+05 3.13178e+04 -9.38432e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 5.59221e+01 1.89227e-04 DD step 4387499 load imb.: force 17.9% Step Time Lambda 4387500 87750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83934e+03 1.21726e+04 4.93558e+01 6.56430e+01 -9.08223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49770e+04 -1.51294e+04 -1.25802e+05 3.11762e+04 -9.46256e+04 Temperature Pressure (bar) Constr. rmsd 2.98215e+02 6.96267e+01 1.88696e-04 DD step 4387999 load imb.: force 18.7% Step Time Lambda 4388000 87760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18478e+03 1.20721e+04 5.73827e+01 6.27792e+01 -9.15256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43921e+04 -1.52176e+04 -1.25758e+05 3.16073e+04 -9.41509e+04 Temperature Pressure (bar) Constr. rmsd 3.02339e+02 -1.61262e+01 1.97672e-04 DD step 4388499 load imb.: force 18.9% Step Time Lambda 4388500 87770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01874e+03 1.24098e+04 3.70370e+01 7.00376e+01 -9.10658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49768e+04 -1.52084e+04 -1.25715e+05 3.15128e+04 -9.42026e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 -2.16970e+01 2.05238e-04 DD step 4388999 load imb.: force 19.6% Step Time Lambda 4389000 87780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04528e+03 1.24329e+04 3.19694e+01 4.36783e+01 -9.14690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46233e+04 -1.54518e+04 -1.25990e+05 3.14452e+04 -9.45451e+04 Temperature Pressure (bar) Constr. rmsd 3.00789e+02 1.01809e+02 1.98574e-04 DD step 4389499 load imb.: force 17.7% Step Time Lambda 4389500 87790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16688e+03 1.25448e+04 3.84399e+01 4.33303e+01 -9.15067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50462e+04 -1.55082e+04 -1.26268e+05 3.13504e+04 -9.49173e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 -3.98527e+01 1.97329e-04 DD step 4389999 load imb.: force 20.6% Step Time Lambda 4390000 87800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89513e+03 1.23756e+04 5.72553e+01 6.05700e+01 -9.09091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52606e+04 -1.51765e+04 -1.25958e+05 3.19708e+04 -9.39867e+04 Temperature Pressure (bar) Constr. rmsd 3.05816e+02 1.39117e+01 2.07633e-04 DD step 4390499 load imb.: force 18.9% Step Time Lambda 4390500 87810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05045e+03 1.22479e+04 3.54011e+01 7.27343e+01 -9.07192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47354e+04 -1.52545e+04 -1.25302e+05 3.10645e+04 -9.42380e+04 Temperature Pressure (bar) Constr. rmsd 2.97147e+02 3.55269e+00 1.92588e-04 DD step 4390999 load imb.: force 20.3% Step Time Lambda 4391000 87820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13578e+03 1.21550e+04 3.85893e+01 4.61999e+01 -9.08109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48158e+04 -1.53340e+04 -1.25585e+05 3.18869e+04 -9.36981e+04 Temperature Pressure (bar) Constr. rmsd 3.05014e+02 3.89148e+01 1.95129e-04 DD step 4391499 load imb.: force 19.0% Step Time Lambda 4391500 87830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08101e+03 1.21751e+04 3.42846e+01 7.33229e+01 -9.04999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47430e+04 -1.50930e+04 -1.24972e+05 3.08608e+04 -9.41114e+04 Temperature Pressure (bar) Constr. rmsd 2.95198e+02 4.31185e+01 1.84661e-04 DD step 4391999 load imb.: force 20.2% Step Time Lambda 4392000 87840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15694e+03 1.19146e+04 4.22941e+01 6.23568e+01 -9.10061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46443e+04 -1.53045e+04 -1.25779e+05 3.16328e+04 -9.41459e+04 Temperature Pressure (bar) Constr. rmsd 3.02583e+02 1.63634e+01 1.99136e-04 DD step 4392499 load imb.: force 19.2% Step Time Lambda 4392500 87850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09721e+03 1.22028e+04 2.48744e+01 8.74025e+01 -9.13755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51050e+04 -1.52461e+04 -1.26314e+05 3.13565e+04 -9.49579e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 -4.66492e+01 2.05512e-04 DD step 4392999 load imb.: force 19.4% Step Time Lambda 4393000 87860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08296e+03 1.20233e+04 3.13587e+01 5.96042e+01 -9.13377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42560e+04 -1.51219e+04 -1.25518e+05 3.14460e+04 -9.40724e+04 Temperature Pressure (bar) Constr. rmsd 3.00797e+02 -6.03900e+00 1.91136e-04 DD step 4393499 load imb.: force 20.1% Step Time Lambda 4393500 87870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00013e+03 1.19477e+04 2.46537e+01 5.49150e+01 -9.14631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44388e+04 -1.50500e+04 -1.25925e+05 3.11122e+04 -9.48124e+04 Temperature Pressure (bar) Constr. rmsd 2.97603e+02 2.03884e+01 1.96946e-04 DD step 4393999 load imb.: force 18.1% Step Time Lambda 4394000 87880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21137e+03 1.22088e+04 3.15083e+01 5.82121e+01 -9.13187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47368e+04 -1.52435e+04 -1.25789e+05 3.11906e+04 -9.45985e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 8.01183e+01 2.00833e-04 DD step 4394499 load imb.: force 18.5% Step Time Lambda 4394500 87890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04043e+03 1.22122e+04 4.54226e+01 6.58080e+01 -9.15183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44316e+04 -1.52146e+04 -1.25801e+05 3.10923e+04 -9.47083e+04 Temperature Pressure (bar) Constr. rmsd 2.97413e+02 -6.49507e+01 2.01512e-04 DD step 4394999 load imb.: force 16.3% Step Time Lambda 4395000 87900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05743e+03 1.21001e+04 3.66295e+01 7.75872e+01 -9.15144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41191e+04 -1.51033e+04 -1.25465e+05 3.07640e+04 -9.47011e+04 Temperature Pressure (bar) Constr. rmsd 2.94273e+02 -6.75424e+01 1.88747e-04 DD step 4395499 load imb.: force 20.1% Step Time Lambda 4395500 87910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83509e+03 1.24919e+04 2.43965e+01 8.72459e+01 -9.01274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56294e+04 -1.52448e+04 -1.25563e+05 3.14875e+04 -9.40755e+04 Temperature Pressure (bar) Constr. rmsd 3.01193e+02 4.26579e+01 1.93662e-04 DD step 4395999 load imb.: force 17.7% Step Time Lambda 4396000 87920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97014e+03 1.24012e+04 4.27263e+01 4.73227e+01 -9.10016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53545e+04 -1.53417e+04 -1.26236e+05 3.15323e+04 -9.47041e+04 Temperature Pressure (bar) Constr. rmsd 3.01622e+02 6.10434e+00 2.00184e-04 DD step 4396499 load imb.: force 20.5% Step Time Lambda 4396500 87930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00914e+03 1.22643e+04 4.48754e+01 4.98511e+01 -9.08987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48078e+04 -1.51184e+04 -1.25457e+05 3.11102e+04 -9.43464e+04 Temperature Pressure (bar) Constr. rmsd 2.97585e+02 7.26562e-01 1.98643e-04 DD step 4396999 load imb.: force 20.3% Step Time Lambda 4397000 87940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08874e+03 1.23486e+04 3.52488e+01 6.65459e+01 -9.09458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49492e+04 -1.53954e+04 -1.25751e+05 3.14763e+04 -9.42750e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 -3.67433e+01 1.94309e-04 DD step 4397499 load imb.: force 20.7% Step Time Lambda 4397500 87950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93528e+03 1.23988e+04 4.59464e+01 3.61590e+01 -9.15595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48946e+04 -1.53075e+04 -1.26345e+05 3.13961e+04 -9.49494e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 -8.43724e+00 1.84413e-04 DD step 4397999 load imb.: force 19.4% Step Time Lambda 4398000 87960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37385e+03 1.20501e+04 2.94839e+01 5.01052e+01 -9.10144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44053e+04 -1.53345e+04 -1.25251e+05 3.08971e+04 -9.43536e+04 Temperature Pressure (bar) Constr. rmsd 2.95546e+02 -6.35016e+01 1.95369e-04 DD step 4398499 load imb.: force 23.3% Step Time Lambda 4398500 87970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01069e+03 1.22537e+04 3.57761e+01 6.22192e+01 -9.15149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46047e+04 -1.53569e+04 -1.26114e+05 3.12684e+04 -9.48457e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 -3.74651e+01 1.94459e-04 DD step 4398999 load imb.: force 18.3% Step Time Lambda 4399000 87980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17557e+03 1.20095e+04 4.80386e+01 7.08687e+01 -9.13037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44693e+04 -1.52719e+04 -1.25741e+05 3.15240e+04 -9.42170e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 3.08599e+01 1.95667e-04 DD step 4399499 load imb.: force 20.9% Step Time Lambda 4399500 87990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10947e+03 1.21027e+04 3.35438e+01 5.97821e+01 -9.10994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44183e+04 -1.52105e+04 -1.25423e+05 3.12393e+04 -9.41835e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 7.95230e+01 2.00188e-04 DD step 4399999 load imb.: force 19.3% Step Time Lambda 4400000 88000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07516e+03 1.20434e+04 5.18555e+01 7.57753e+01 -9.10673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48008e+04 -1.52270e+04 -1.25849e+05 3.17496e+04 -9.40993e+04 Temperature Pressure (bar) Constr. rmsd 3.03700e+02 -2.64781e+01 1.99668e-04 DD step 4400499 load imb.: force 19.0% Step Time Lambda 4400500 88010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23116e+03 1.19536e+04 4.95997e+01 6.69772e+01 -9.14467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44506e+04 -1.52722e+04 -1.25868e+05 3.11720e+04 -9.46961e+04 Temperature Pressure (bar) Constr. rmsd 2.98176e+02 6.71845e+01 1.98096e-04 DD step 4400999 load imb.: force 21.6% Step Time Lambda 4401000 88020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07965e+03 1.22471e+04 2.56405e+01 5.50779e+01 -9.11947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46908e+04 -1.52364e+04 -1.25714e+05 3.13843e+04 -9.43302e+04 Temperature Pressure (bar) Constr. rmsd 3.00206e+02 -8.83686e+01 1.93910e-04 DD step 4401499 load imb.: force 22.4% Step Time Lambda 4401500 88030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07403e+03 1.22600e+04 3.60194e+01 5.37105e+01 -9.07508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48698e+04 -1.53070e+04 -1.25504e+05 3.13379e+04 -9.41660e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 -9.50230e+01 2.06459e-04 DD step 4401999 load imb.: force 23.6% Step Time Lambda 4402000 88040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92260e+03 1.22431e+04 4.83885e+01 6.06670e+01 -9.09932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51263e+04 -1.53413e+04 -1.26186e+05 3.18323e+04 -9.43537e+04 Temperature Pressure (bar) Constr. rmsd 3.04491e+02 9.22627e+01 1.97316e-04 DD step 4402499 load imb.: force 20.1% Step Time Lambda 4402500 88050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97985e+03 1.21016e+04 3.39528e+01 6.34036e+01 -9.09904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47752e+04 -1.52760e+04 -1.25863e+05 3.17730e+04 -9.40897e+04 Temperature Pressure (bar) Constr. rmsd 3.03925e+02 -5.20561e+01 2.01945e-04 DD step 4402999 load imb.: force 21.5% Step Time Lambda 4403000 88060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15738e+03 1.21628e+04 1.45969e+01 8.00208e+01 -9.11660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49607e+04 -1.52285e+04 -1.25940e+05 3.08618e+04 -9.50786e+04 Temperature Pressure (bar) Constr. rmsd 2.95208e+02 3.97784e+01 1.87689e-04 DD step 4403499 load imb.: force 22.1% Step Time Lambda 4403500 88070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17405e+03 1.20668e+04 5.07990e+01 4.46870e+01 -9.08767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47164e+04 -1.53086e+04 -1.25565e+05 3.12477e+04 -9.43177e+04 Temperature Pressure (bar) Constr. rmsd 2.98900e+02 -3.84285e+01 1.99173e-04 DD step 4403999 load imb.: force 19.3% Step Time Lambda 4404000 88080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95916e+03 1.24752e+04 4.14327e+01 7.46668e+01 -9.07712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53895e+04 -1.53550e+04 -1.25965e+05 3.12344e+04 -9.47309e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 -2.03686e+01 1.94350e-04 DD step 4404499 load imb.: force 17.0% Step Time Lambda 4404500 88090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93779e+03 1.22364e+04 2.83776e+01 6.32658e+01 -9.16589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45584e+04 -1.51408e+04 -1.26092e+05 3.12597e+04 -9.48325e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 2.58461e+01 1.97591e-04 DD step 4404999 load imb.: force 18.2% Step Time Lambda 4405000 88100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16371e+03 1.20970e+04 5.98280e+01 6.55442e+01 -9.09674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40662e+04 -1.51383e+04 -1.24786e+05 3.13267e+04 -9.34590e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 1.14391e+01 2.04531e-04 DD step 4405499 load imb.: force 20.1% Step Time Lambda 4405500 88110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38949e+03 1.22736e+04 4.25103e+01 5.28085e+01 -9.20244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49092e+04 -1.54346e+04 -1.26610e+05 3.14209e+04 -9.51888e+04 Temperature Pressure (bar) Constr. rmsd 3.00557e+02 2.60333e+01 1.93024e-04 DD step 4405999 load imb.: force 18.5% Step Time Lambda 4406000 88120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11347e+03 1.21425e+04 4.30998e+01 6.41815e+01 -9.10952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45123e+04 -1.50774e+04 -1.25322e+05 3.12831e+04 -9.40384e+04 Temperature Pressure (bar) Constr. rmsd 2.99238e+02 -1.18625e+00 1.94344e-04 DD step 4406499 load imb.: force 18.0% Step Time Lambda 4406500 88130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07815e+03 1.22638e+04 4.22224e+01 5.26269e+01 -9.14015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46575e+04 -1.52749e+04 -1.25897e+05 3.12942e+04 -9.46029e+04 Temperature Pressure (bar) Constr. rmsd 2.99344e+02 -2.81514e+00 1.91953e-04 DD step 4406999 load imb.: force 20.7% Step Time Lambda 4407000 88140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03593e+03 1.24573e+04 3.78124e+01 6.79700e+01 -9.12094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51422e+04 -1.54019e+04 -1.26155e+05 3.18288e+04 -9.43258e+04 Temperature Pressure (bar) Constr. rmsd 3.04458e+02 -2.21814e+01 2.00111e-04 DD step 4407499 load imb.: force 19.1% Step Time Lambda 4407500 88150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00745e+03 1.20411e+04 3.01038e+01 5.40476e+01 -9.14108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40732e+04 -1.51586e+04 -1.25510e+05 3.09688e+04 -9.45411e+04 Temperature Pressure (bar) Constr. rmsd 2.96232e+02 1.92994e+00 1.93805e-04 DD step 4407999 load imb.: force 18.5% Step Time Lambda 4408000 88160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93864e+03 1.22608e+04 6.29491e+01 7.25725e+01 -9.13438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50044e+04 -1.52900e+04 -1.26303e+05 3.18452e+04 -9.44581e+04 Temperature Pressure (bar) Constr. rmsd 3.04615e+02 -2.57204e+01 2.08793e-04 DD step 4408499 load imb.: force 23.1% Step Time Lambda 4408500 88170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12948e+03 1.22588e+04 3.46537e+01 6.22655e+01 -9.12311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40467e+04 -1.52404e+04 -1.25033e+05 3.15598e+04 -9.34732e+04 Temperature Pressure (bar) Constr. rmsd 3.01885e+02 -3.24551e+01 1.94255e-04 DD step 4408999 load imb.: force 22.1% Step Time Lambda 4409000 88180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17929e+03 1.24931e+04 4.74395e+01 7.94161e+01 -9.07163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51679e+04 -1.53278e+04 -1.25413e+05 3.13239e+04 -9.40888e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 3.17492e+01 2.04608e-04 DD step 4409499 load imb.: force 22.5% Step Time Lambda 4409500 88190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98478e+03 1.22527e+04 3.31159e+01 6.17223e+01 -9.11133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43436e+04 -1.52547e+04 -1.25379e+05 3.10239e+04 -9.43553e+04 Temperature Pressure (bar) Constr. rmsd 2.96759e+02 -1.12237e+02 1.94184e-04 DD step 4409999 load imb.: force 20.1% Step Time Lambda 4410000 88200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16813e+03 1.24225e+04 2.95692e+01 5.65482e+01 -9.10811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43577e+04 -1.54388e+04 -1.25201e+05 3.11315e+04 -9.40695e+04 Temperature Pressure (bar) Constr. rmsd 2.97788e+02 7.07270e-01 1.94973e-04 DD step 4410499 load imb.: force 21.2% Step Time Lambda 4410500 88210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12320e+03 1.23350e+04 3.06648e+01 7.91868e+01 -9.12720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48105e+04 -1.52391e+04 -1.25753e+05 3.16795e+04 -9.40739e+04 Temperature Pressure (bar) Constr. rmsd 3.03030e+02 -1.44940e+01 1.94613e-04 DD step 4410999 load imb.: force 18.8% Step Time Lambda 4411000 88220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08385e+03 1.23230e+04 4.24852e+01 6.49174e+01 -9.11769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53494e+04 -1.53807e+04 -1.26393e+05 3.13297e+04 -9.50631e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 -3.30830e+01 2.06974e-04 DD step 4411499 load imb.: force 24.6% Step Time Lambda 4411500 88230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09144e+03 1.22684e+04 6.10987e+01 5.97318e+01 -9.10683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44794e+04 -1.53267e+04 -1.25394e+05 3.07420e+04 -9.46517e+04 Temperature Pressure (bar) Constr. rmsd 2.94062e+02 -9.64556e+01 1.89688e-04 DD step 4411999 load imb.: force 18.2% Step Time Lambda 4412000 88240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17935e+03 1.23082e+04 3.34305e+01 7.82672e+01 -9.11664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41175e+04 -1.53162e+04 -1.25001e+05 3.17050e+04 -9.32959e+04 Temperature Pressure (bar) Constr. rmsd 3.03273e+02 -9.47785e+00 1.98424e-04 DD step 4412499 load imb.: force 17.4% Step Time Lambda 4412500 88250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85246e+03 1.22239e+04 4.97893e+01 6.02096e+01 -9.06617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47505e+04 -1.52607e+04 -1.25487e+05 3.14948e+04 -9.39918e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 3.28739e+01 1.85444e-04 DD step 4412999 load imb.: force 20.3% Step Time Lambda 4413000 88260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11629e+03 1.23555e+04 4.48330e+01 5.22538e+01 -9.09824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53466e+04 -1.53318e+04 -1.26092e+05 3.17974e+04 -9.42944e+04 Temperature Pressure (bar) Constr. rmsd 3.04157e+02 8.37487e+01 1.97398e-04 DD step 4413499 load imb.: force 20.9% Step Time Lambda 4413500 88270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18344e+03 1.21656e+04 4.76371e+01 6.64975e+01 -9.11952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50114e+04 -1.51395e+04 -1.25883e+05 3.10373e+04 -9.48455e+04 Temperature Pressure (bar) Constr. rmsd 2.96887e+02 5.34063e+01 1.92837e-04 DD step 4413999 load imb.: force 18.5% Step Time Lambda 4414000 88280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28937e+03 1.23955e+04 3.95744e+01 5.96673e+01 -9.13557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45893e+04 -1.53302e+04 -1.25491e+05 3.13792e+04 -9.41119e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 -5.11795e+01 2.01252e-04 DD step 4414499 load imb.: force 17.5% Step Time Lambda 4414500 88290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17943e+03 1.22694e+04 4.14844e+01 6.54942e+01 -9.13958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51023e+04 -1.53715e+04 -1.26314e+05 3.07049e+04 -9.56088e+04 Temperature Pressure (bar) Constr. rmsd 2.93708e+02 6.30152e+01 1.89008e-04 DD step 4414999 load imb.: force 20.7% Step Time Lambda 4415000 88300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22515e+03 1.21705e+04 3.63183e+01 4.50711e+01 -9.11469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48221e+04 -1.52749e+04 -1.25767e+05 3.16705e+04 -9.40964e+04 Temperature Pressure (bar) Constr. rmsd 3.02944e+02 4.76770e+01 1.97731e-04 DD step 4415499 load imb.: force 22.7% Step Time Lambda 4415500 88310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14043e+03 1.20812e+04 2.72251e+01 4.55858e+01 -9.13396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43116e+04 -1.49799e+04 -1.25337e+05 3.18878e+04 -9.34489e+04 Temperature Pressure (bar) Constr. rmsd 3.05022e+02 -7.89635e-01 2.02400e-04 DD step 4415999 load imb.: force 18.3% Step Time Lambda 4416000 88320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13262e+03 1.23726e+04 5.83845e+01 6.20084e+01 -9.00691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55280e+04 -1.53651e+04 -1.25337e+05 3.11175e+04 -9.42191e+04 Temperature Pressure (bar) Constr. rmsd 2.97654e+02 2.97236e+01 1.98853e-04 DD step 4416499 load imb.: force 19.6% Step Time Lambda 4416500 88330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15152e+03 1.22612e+04 2.83459e+01 6.47609e+01 -9.10552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43367e+04 -1.53118e+04 -1.25198e+05 3.12374e+04 -9.39607e+04 Temperature Pressure (bar) Constr. rmsd 2.98801e+02 -4.01932e+01 1.95522e-04 DD step 4416999 load imb.: force 23.1% Step Time Lambda 4417000 88340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22755e+03 1.22352e+04 2.60263e+01 6.40312e+01 -9.13309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49223e+04 -1.53450e+04 -1.26045e+05 3.19332e+04 -9.41122e+04 Temperature Pressure (bar) Constr. rmsd 3.05457e+02 2.19650e+01 1.97042e-04 DD step 4417499 load imb.: force 20.3% Step Time Lambda 4417500 88350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00203e+03 1.21653e+04 3.78904e+01 5.58920e+01 -9.08165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48773e+04 -1.52391e+04 -1.25672e+05 3.15292e+04 -9.41425e+04 Temperature Pressure (bar) Constr. rmsd 3.01592e+02 1.34671e+02 2.03857e-04 DD step 4417999 load imb.: force 20.6% Step Time Lambda 4418000 88360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09504e+03 1.21822e+04 3.04450e+01 4.60744e+01 -9.13551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49333e+04 -1.51292e+04 -1.26064e+05 3.17042e+04 -9.43596e+04 Temperature Pressure (bar) Constr. rmsd 3.03266e+02 8.09142e+01 1.95992e-04 DD step 4418499 load imb.: force 20.1% Step Time Lambda 4418500 88370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25460e+03 1.22728e+04 2.43854e+01 6.25851e+01 -9.17742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46363e+04 -1.53794e+04 -1.26175e+05 3.14001e+04 -9.47754e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -4.01747e+01 2.12165e-04 DD step 4418999 load imb.: force 18.0% Step Time Lambda 4419000 88380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17091e+03 1.20916e+04 2.29949e+01 7.10754e+01 -9.15497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49332e+04 -1.53851e+04 -1.26511e+05 3.15078e+04 -9.50036e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 4.56101e+00 2.03203e-04 DD step 4419499 load imb.: force 19.7% Step Time Lambda 4419500 88390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00611e+03 1.22498e+04 2.70579e+01 7.18125e+01 -9.15187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48969e+04 -1.52311e+04 -1.26292e+05 3.09081e+04 -9.53837e+04 Temperature Pressure (bar) Constr. rmsd 2.95651e+02 -9.78119e+01 1.94283e-04 DD step 4419999 load imb.: force 19.8% Step Time Lambda 4420000 88400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95027e+03 1.20100e+04 2.88325e+01 6.78526e+01 -9.07153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47929e+04 -1.52194e+04 -1.25671e+05 3.11544e+04 -9.45162e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 1.13633e+01 2.00351e-04 DD step 4420499 load imb.: force 20.9% Step Time Lambda 4420500 88410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10561e+03 1.21693e+04 4.19739e+01 7.59026e+01 -9.11160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49395e+04 -1.52965e+04 -1.25959e+05 3.11344e+04 -9.48248e+04 Temperature Pressure (bar) Constr. rmsd 2.97816e+02 1.29299e+01 1.81682e-04 DD step 4420999 load imb.: force 21.8% Step Time Lambda 4421000 88420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10669e+03 1.25543e+04 3.41338e+01 6.35141e+01 -9.11891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52276e+04 -1.53877e+04 -1.26046e+05 3.13796e+04 -9.46663e+04 Temperature Pressure (bar) Constr. rmsd 3.00161e+02 -1.16748e+01 1.99320e-04 DD step 4421499 load imb.: force 19.4% Step Time Lambda 4421500 88430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22349e+03 1.22222e+04 3.86715e+01 4.65375e+01 -9.12438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47172e+04 -1.52652e+04 -1.25695e+05 3.12622e+04 -9.44331e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 -5.48942e+01 1.85579e-04 DD step 4421999 load imb.: force 24.3% Step Time Lambda 4422000 88440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96388e+03 1.23533e+04 2.46681e+01 7.28393e+01 -9.12712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48254e+04 -1.52261e+04 -1.25908e+05 3.13032e+04 -9.46048e+04 Temperature Pressure (bar) Constr. rmsd 2.99430e+02 -7.22430e+01 1.96141e-04 DD step 4422499 load imb.: force 17.0% Step Time Lambda 4422500 88450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96945e+03 1.24026e+04 3.27673e+01 6.48480e+01 -9.11685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52412e+04 -1.52977e+04 -1.26238e+05 3.15646e+04 -9.46731e+04 Temperature Pressure (bar) Constr. rmsd 3.01931e+02 -8.28423e+01 1.98426e-04 DD step 4422999 load imb.: force 20.5% Step Time Lambda 4423000 88460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14657e+03 1.19670e+04 3.51319e+01 7.87020e+01 -9.09993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46388e+04 -1.51957e+04 -1.25606e+05 3.17295e+04 -9.38768e+04 Temperature Pressure (bar) Constr. rmsd 3.03508e+02 7.45108e+01 1.99168e-04 DD step 4423499 load imb.: force 19.0% Step Time Lambda 4423500 88470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23020e+03 1.22417e+04 3.00102e+01 5.72746e+01 -9.12434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44148e+04 -1.53109e+04 -1.25410e+05 3.15149e+04 -9.38950e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 -2.67033e+01 2.08808e-04 DD step 4423999 load imb.: force 21.2% Step Time Lambda 4424000 88480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76942e+03 1.23463e+04 3.51338e+01 5.13467e+01 -9.10543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47080e+04 -1.52490e+04 -1.25809e+05 3.14491e+04 -9.43600e+04 Temperature Pressure (bar) Constr. rmsd 3.00826e+02 3.41167e+01 1.96108e-04 DD step 4424499 load imb.: force 19.4% Step Time Lambda 4424500 88490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93582e+03 1.24885e+04 1.93524e+01 5.74857e+01 -9.07688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49830e+04 -1.53517e+04 -1.25602e+05 3.13804e+04 -9.42218e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 -5.69806e-01 1.97065e-04 DD step 4424999 load imb.: force 20.4% Step Time Lambda 4425000 88500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22180e+03 1.22594e+04 3.39369e+01 4.32712e+01 -9.05443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50124e+04 -1.53131e+04 -1.25311e+05 3.15822e+04 -9.37291e+04 Temperature Pressure (bar) Constr. rmsd 3.02099e+02 -4.31993e+01 1.90397e-04 DD step 4425499 load imb.: force 19.2% Step Time Lambda 4425500 88510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94420e+03 1.23197e+04 2.67769e+01 5.05274e+01 -9.10392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50070e+04 -1.52349e+04 -1.25940e+05 3.15793e+04 -9.43606e+04 Temperature Pressure (bar) Constr. rmsd 3.02071e+02 1.30087e+02 2.00325e-04 DD step 4425999 load imb.: force 18.9% Step Time Lambda 4426000 88520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28298e+03 1.22231e+04 3.74341e+01 7.38063e+01 -9.15029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50856e+04 -1.53490e+04 -1.26320e+05 3.16720e+04 -9.46481e+04 Temperature Pressure (bar) Constr. rmsd 3.02958e+02 -9.71493e+01 2.09107e-04 DD step 4426499 load imb.: force 23.1% Step Time Lambda 4426500 88530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10930e+03 1.23749e+04 3.06161e+01 5.52770e+01 -9.14443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46635e+04 -1.51521e+04 -1.25690e+05 3.13420e+04 -9.43478e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 -3.63435e+01 2.00738e-04 DD step 4426999 load imb.: force 19.8% Step Time Lambda 4427000 88540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16408e+03 1.23813e+04 5.16999e+01 5.05882e+01 -9.09681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54637e+04 -1.53634e+04 -1.26148e+05 3.10607e+04 -9.50868e+04 Temperature Pressure (bar) Constr. rmsd 2.97111e+02 8.41151e+01 1.96661e-04 DD step 4427499 load imb.: force 21.9% Step Time Lambda 4427500 88550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20664e+03 1.23533e+04 3.23554e+01 4.76735e+01 -9.07235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49828e+04 -1.54737e+04 -1.25540e+05 3.16528e+04 -9.38873e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 -6.77915e+01 1.90940e-04 DD step 4427999 load imb.: force 23.6% Step Time Lambda 4428000 88560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23897e+03 1.23794e+04 3.33097e+01 5.01537e+01 -9.15384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51757e+04 -1.53736e+04 -1.26386e+05 3.18907e+04 -9.44951e+04 Temperature Pressure (bar) Constr. rmsd 3.05050e+02 2.21858e+00 1.98999e-04 DD step 4428499 load imb.: force 21.5% Step Time Lambda 4428500 88570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23672e+03 1.25521e+04 4.13863e+01 7.16660e+01 -9.07139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52634e+04 -1.53056e+04 -1.25381e+05 3.15123e+04 -9.38686e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 -1.70717e+01 1.98131e-04 DD step 4428999 load imb.: force 21.8% Step Time Lambda 4429000 88580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17269e+03 1.23402e+04 3.70564e+01 7.00910e+01 -9.06661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47555e+04 -1.54494e+04 -1.25251e+05 3.11282e+04 -9.41228e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 -2.50393e+01 1.94196e-04 DD step 4429499 load imb.: force 21.3% Step Time Lambda 4429500 88590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21455e+03 1.24336e+04 3.67004e+01 4.66808e+01 -9.11044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48910e+04 -1.53158e+04 -1.25580e+05 3.13910e+04 -9.41887e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 -1.06209e+02 2.04929e-04 DD step 4429999 load imb.: force 17.6% Step Time Lambda 4430000 88600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99012e+03 1.23328e+04 2.63161e+01 4.47774e+01 -9.06875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48393e+04 -1.53411e+04 -1.25474e+05 3.17257e+04 -9.37482e+04 Temperature Pressure (bar) Constr. rmsd 3.03472e+02 -5.95825e+01 2.10699e-04 DD step 4430499 load imb.: force 24.8% Step Time Lambda 4430500 88610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09597e+03 1.25272e+04 4.38508e+01 5.59897e+01 -9.13704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49910e+04 -1.54386e+04 -1.26077e+05 3.14172e+04 -9.46598e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 2.60110e+01 1.92490e-04 DD step 4430999 load imb.: force 19.5% Step Time Lambda 4431000 88620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09183e+03 1.22774e+04 2.42200e+01 6.01322e+01 -9.13614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49944e+04 -1.52852e+04 -1.26187e+05 3.18698e+04 -9.43177e+04 Temperature Pressure (bar) Constr. rmsd 3.04850e+02 8.05754e+01 1.98073e-04 DD step 4431499 load imb.: force 21.3% Step Time Lambda 4431500 88630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07207e+03 1.24763e+04 3.27400e+01 7.16323e+01 -9.11258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45772e+04 -1.53413e+04 -1.25392e+05 3.10975e+04 -9.42940e+04 Temperature Pressure (bar) Constr. rmsd 2.97463e+02 -4.11838e+00 2.06524e-04 DD step 4431999 load imb.: force 20.5% Step Time Lambda 4432000 88640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33251e+03 1.22428e+04 3.20321e+01 4.32437e+01 -9.07373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46940e+04 -1.51577e+04 -1.24938e+05 3.14492e+04 -9.34892e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 1.63035e+01 1.91452e-04 DD step 4432499 load imb.: force 26.5% Step Time Lambda 4432500 88650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82329e+03 1.23328e+04 2.83056e+01 7.73865e+01 -9.15243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45600e+04 -1.52307e+04 -1.26053e+05 3.13747e+04 -9.46784e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 -5.25956e+01 2.02474e-04 DD step 4432999 load imb.: force 21.3% Step Time Lambda 4433000 88660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08295e+03 1.22207e+04 2.43167e+01 8.94690e+01 -9.12662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50888e+04 -1.52876e+04 -1.26225e+05 3.13942e+04 -9.48309e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 4.86968e+01 1.95539e-04 DD step 4433499 load imb.: force 21.9% Step Time Lambda 4433500 88670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05291e+03 1.22309e+04 3.03349e+01 5.25177e+01 -9.11365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48376e+04 -1.52247e+04 -1.25832e+05 3.13533e+04 -9.44789e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 5.23765e+01 1.91161e-04 DD step 4433999 load imb.: force 25.3% Step Time Lambda 4434000 88680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00136e+03 1.21940e+04 3.74958e+01 6.31918e+01 -9.09328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49208e+04 -1.52480e+04 -1.25806e+05 3.14958e+04 -9.43097e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 -4.62800e+01 1.89831e-04 DD step 4434499 load imb.: force 22.1% Step Time Lambda 4434500 88690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83227e+03 1.22222e+04 3.16240e+01 5.42528e+01 -9.12635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48521e+04 -1.51454e+04 -1.26121e+05 3.12604e+04 -9.48603e+04 Temperature Pressure (bar) Constr. rmsd 2.99021e+02 -1.23951e+01 2.08523e-04 DD step 4434999 load imb.: force 21.5% Step Time Lambda 4435000 88700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00757e+03 1.22354e+04 3.37444e+01 6.13717e+01 -9.09702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51171e+04 -1.51850e+04 -1.25934e+05 3.14697e+04 -9.44645e+04 Temperature Pressure (bar) Constr. rmsd 3.01023e+02 3.41018e+01 1.97892e-04 DD step 4435499 load imb.: force 26.1% Step Time Lambda 4435500 88710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21144e+03 1.24865e+04 3.45918e+01 6.78508e+01 -9.12945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47579e+04 -1.53364e+04 -1.25588e+05 3.16619e+04 -9.39264e+04 Temperature Pressure (bar) Constr. rmsd 3.02862e+02 -2.78357e+01 1.92914e-04 DD step 4435999 load imb.: force 22.6% Step Time Lambda 4436000 88720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09278e+03 1.20958e+04 4.20230e+01 5.41584e+01 -9.13935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46116e+04 -1.52778e+04 -1.25998e+05 3.18641e+04 -9.41340e+04 Temperature Pressure (bar) Constr. rmsd 3.04796e+02 5.98649e+01 1.97093e-04 DD step 4436499 load imb.: force 21.5% Step Time Lambda 4436500 88730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02832e+03 1.20973e+04 3.71407e+01 7.58742e+01 -9.10532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49938e+04 -1.51829e+04 -1.25991e+05 3.24093e+04 -9.35819e+04 Temperature Pressure (bar) Constr. rmsd 3.10011e+02 -4.27742e+01 2.02246e-04 DD step 4436999 load imb.: force 22.2% Step Time Lambda 4437000 88740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12920e+03 1.23452e+04 4.07402e+01 8.73044e+01 -9.13604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49182e+04 -1.52008e+04 -1.25877e+05 3.08939e+04 -9.49830e+04 Temperature Pressure (bar) Constr. rmsd 2.95515e+02 7.55315e+01 1.91287e-04 DD step 4437499 load imb.: force 19.9% Step Time Lambda 4437500 88750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06959e+03 1.23233e+04 3.56104e+01 5.96555e+01 -9.11067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48447e+04 -1.51347e+04 -1.25598e+05 3.12852e+04 -9.43128e+04 Temperature Pressure (bar) Constr. rmsd 2.99258e+02 1.26690e+02 1.97982e-04 DD step 4437999 load imb.: force 18.6% Step Time Lambda 4438000 88760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99471e+03 1.22214e+04 3.52306e+01 4.21331e+01 -9.11932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49618e+04 -1.51915e+04 -1.26053e+05 3.15170e+04 -9.45360e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 -5.22946e+01 1.99292e-04 DD step 4438499 load imb.: force 17.9% Step Time Lambda 4438500 88770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22921e+03 1.23263e+04 3.99523e+01 7.49309e+01 -9.11215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48171e+04 -1.54523e+04 -1.25720e+05 3.15165e+04 -9.42039e+04 Temperature Pressure (bar) Constr. rmsd 3.01471e+02 -8.72309e+01 1.92115e-04 DD step 4438999 load imb.: force 17.7% Step Time Lambda 4439000 88780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06467e+03 1.23008e+04 5.07068e+01 6.86890e+01 -9.10170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48382e+04 -1.52012e+04 -1.25572e+05 3.16742e+04 -9.38974e+04 Temperature Pressure (bar) Constr. rmsd 3.02979e+02 -9.97493e+01 2.03375e-04 DD step 4439499 load imb.: force 20.9% Step Time Lambda 4439500 88790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83721e+03 1.22755e+04 3.39844e+01 5.67588e+01 -9.12047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43377e+04 -1.51918e+04 -1.25531e+05 3.13094e+04 -9.42213e+04 Temperature Pressure (bar) Constr. rmsd 2.99490e+02 -4.18868e+01 2.02842e-04 DD step 4439999 load imb.: force 26.0% Step Time Lambda 4440000 88800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00057e+03 1.24651e+04 3.56832e+01 6.06836e+01 -9.16677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50871e+04 -1.52639e+04 -1.26457e+05 3.13750e+04 -9.50817e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 4.86384e+01 1.92513e-04 DD step 4440499 load imb.: force 21.8% Step Time Lambda 4440500 88810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20005e+03 1.21637e+04 3.68198e+01 6.04582e+01 -9.11814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46819e+04 -1.51916e+04 -1.25594e+05 3.15931e+04 -9.40007e+04 Temperature Pressure (bar) Constr. rmsd 3.02204e+02 -1.63234e+01 1.91594e-04 DD step 4440999 load imb.: force 23.5% Step Time Lambda 4441000 88820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21327e+03 1.25362e+04 3.14382e+01 5.08010e+01 -9.10607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55005e+04 -1.53535e+04 -1.26083e+05 3.09768e+04 -9.51062e+04 Temperature Pressure (bar) Constr. rmsd 2.96308e+02 6.59750e+01 1.98141e-04 DD step 4441499 load imb.: force 22.8% Step Time Lambda 4441500 88830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99819e+03 1.23504e+04 4.05611e+01 7.57741e+01 -9.13252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46221e+04 -1.52838e+04 -1.25766e+05 3.16263e+04 -9.41398e+04 Temperature Pressure (bar) Constr. rmsd 3.02521e+02 4.14705e+01 2.12978e-04 DD step 4441999 load imb.: force 24.6% Step Time Lambda 4442000 88840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99754e+03 1.23889e+04 3.88999e+01 5.13317e+01 -9.08311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47290e+04 -1.53442e+04 -1.25428e+05 3.13423e+04 -9.40854e+04 Temperature Pressure (bar) Constr. rmsd 2.99804e+02 1.02540e+02 1.88718e-04 DD step 4442499 load imb.: force 19.8% Step Time Lambda 4442500 88850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04758e+03 1.24273e+04 3.66398e+01 5.86507e+01 -9.19726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42952e+04 -1.52701e+04 -1.25968e+05 3.18604e+04 -9.41073e+04 Temperature Pressure (bar) Constr. rmsd 3.04760e+02 -1.09197e+01 1.88437e-04 DD step 4442999 load imb.: force 18.7% Step Time Lambda 4443000 88860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28941e+03 1.21567e+04 3.08582e+01 6.61471e+01 -9.15293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48893e+04 -1.53730e+04 -1.26248e+05 3.14079e+04 -9.48405e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -1.04136e+02 2.01943e-04 DD step 4443499 load imb.: force 20.6% Step Time Lambda 4443500 88870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16352e+03 1.22010e+04 3.63029e+01 6.84126e+01 -9.13577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49942e+04 -1.52239e+04 -1.26107e+05 3.18041e+04 -9.43025e+04 Temperature Pressure (bar) Constr. rmsd 3.04222e+02 -9.78250e+01 1.89384e-04 DD step 4443999 load imb.: force 23.8% Step Time Lambda 4444000 88880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23739e+03 1.20958e+04 3.04609e+01 6.52651e+01 -9.10704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42403e+04 -1.51583e+04 -1.25040e+05 3.11263e+04 -9.39138e+04 Temperature Pressure (bar) Constr. rmsd 2.97738e+02 -2.87514e+01 1.97721e-04 DD step 4444499 load imb.: force 22.0% Step Time Lambda 4444500 88890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90256e+03 1.22873e+04 3.53070e+01 5.95696e+01 -9.12375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49013e+04 -1.53444e+04 -1.26199e+05 3.17201e+04 -9.44785e+04 Temperature Pressure (bar) Constr. rmsd 3.03418e+02 -3.40222e+01 1.92221e-04 DD step 4444999 load imb.: force 21.3% Step Time Lambda 4445000 88900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06975e+03 1.22419e+04 5.15882e+01 6.89809e+01 -9.06042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54743e+04 -1.53126e+04 -1.25959e+05 3.15779e+04 -9.43811e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 5.67709e+00 2.01276e-04 DD step 4445499 load imb.: force 19.1% Step Time Lambda 4445500 88910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24338e+03 1.23607e+04 2.58401e+01 5.80447e+01 -9.12105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47921e+04 -1.53978e+04 -1.25712e+05 3.09423e+04 -9.47701e+04 Temperature Pressure (bar) Constr. rmsd 2.95978e+02 -7.22899e+01 1.88582e-04 DD step 4445999 load imb.: force 22.9% Step Time Lambda 4446000 88920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09868e+03 1.22105e+04 3.82426e+01 7.22086e+01 -9.15996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41868e+04 -1.52016e+04 -1.25568e+05 3.11735e+04 -9.43948e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 -5.70929e+00 1.83920e-04 DD step 4446499 load imb.: force 21.1% Step Time Lambda 4446500 88930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08345e+03 1.22263e+04 2.31501e+01 7.15205e+01 -9.11025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51745e+04 -1.52044e+04 -1.26077e+05 3.13288e+04 -9.47481e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 8.04145e+00 1.84598e-04 DD step 4446999 load imb.: force 23.3% Step Time Lambda 4447000 88940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97709e+03 1.24365e+04 4.64412e+01 6.29975e+01 -9.07052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53054e+04 -1.53358e+04 -1.25823e+05 3.12730e+04 -9.45504e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 6.48881e+00 1.96341e-04 DD step 4447499 load imb.: force 22.3% Step Time Lambda 4447500 88950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11879e+03 1.25397e+04 2.95324e+01 5.76702e+01 -9.10323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47705e+04 -1.53310e+04 -1.25388e+05 3.11893e+04 -9.41989e+04 Temperature Pressure (bar) Constr. rmsd 2.98341e+02 -5.86021e+01 2.03859e-04 DD step 4447999 load imb.: force 23.0% Step Time Lambda 4448000 88960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00126e+03 1.21425e+04 3.05162e+01 5.81459e+01 -9.10873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44569e+04 -1.52112e+04 -1.25523e+05 3.13019e+04 -9.42210e+04 Temperature Pressure (bar) Constr. rmsd 2.99418e+02 -5.95437e+01 1.92088e-04 DD step 4448499 load imb.: force 19.3% Step Time Lambda 4448500 88970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06988e+03 1.23567e+04 4.22697e+01 6.87434e+01 -9.08448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52209e+04 -1.53034e+04 -1.25831e+05 3.10740e+04 -9.47575e+04 Temperature Pressure (bar) Constr. rmsd 2.97238e+02 -1.63437e+01 1.95732e-04 DD step 4448999 load imb.: force 20.6% Step Time Lambda 4449000 88980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97476e+03 1.22741e+04 4.93103e+01 6.94333e+01 -9.12026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54541e+04 -1.54643e+04 -1.26753e+05 3.08239e+04 -9.59294e+04 Temperature Pressure (bar) Constr. rmsd 2.94846e+02 -7.92339e+01 1.95964e-04 DD step 4449499 load imb.: force 19.8% Step Time Lambda 4449500 88990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08156e+03 1.22171e+04 3.23503e+01 6.58632e+01 -9.14662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42142e+04 -1.51546e+04 -1.25438e+05 3.13209e+04 -9.41173e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 -1.17087e+01 1.86841e-04 DD step 4449999 load imb.: force 25.7% Step Time Lambda 4450000 89000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12411e+03 1.22560e+04 3.56546e+01 5.58272e+01 -9.05108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56472e+04 -1.52448e+04 -1.25931e+05 3.12186e+04 -9.47127e+04 Temperature Pressure (bar) Constr. rmsd 2.98621e+02 1.79501e+01 1.93496e-04 DD step 4450499 load imb.: force 21.2% Step Time Lambda 4450500 89010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10977e+03 1.23119e+04 3.39991e+01 8.08201e+01 -9.15052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46576e+04 -1.53298e+04 -1.25956e+05 3.16946e+04 -9.42615e+04 Temperature Pressure (bar) Constr. rmsd 3.03174e+02 -2.32119e+01 1.96783e-04 DD step 4450999 load imb.: force 19.6% Step Time Lambda 4451000 89020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92564e+03 1.23140e+04 4.16041e+01 5.23504e+01 -9.11291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46870e+04 -1.51883e+04 -1.25671e+05 3.12202e+04 -9.44506e+04 Temperature Pressure (bar) Constr. rmsd 2.98636e+02 -4.18079e+01 1.80763e-04 DD step 4451499 load imb.: force 18.6% Step Time Lambda 4451500 89030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11876e+03 1.20209e+04 4.68300e+01 7.66480e+01 -9.11376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44322e+04 -1.51153e+04 -1.25422e+05 3.13515e+04 -9.40705e+04 Temperature Pressure (bar) Constr. rmsd 2.99893e+02 -4.27243e+00 2.01258e-04 DD step 4451999 load imb.: force 19.5% Step Time Lambda 4452000 89040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20410e+03 1.23476e+04 2.53949e+01 5.62181e+01 -9.12850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48299e+04 -1.52623e+04 -1.25744e+05 3.11586e+04 -9.45852e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 -2.57873e+01 1.94112e-04 DD step 4452499 load imb.: force 23.5% Step Time Lambda 4452500 89050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94192e+03 1.22838e+04 2.57979e+01 7.24027e+01 -9.09845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53909e+04 -1.53010e+04 -1.26353e+05 3.14859e+04 -9.48666e+04 Temperature Pressure (bar) Constr. rmsd 3.01178e+02 -1.77716e+01 1.97696e-04 DD step 4452999 load imb.: force 24.5% Step Time Lambda 4453000 89060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00068e+03 1.21884e+04 3.55117e+01 5.41943e+01 -9.07103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48199e+04 -1.52754e+04 -1.25527e+05 3.18020e+04 -9.37249e+04 Temperature Pressure (bar) Constr. rmsd 3.04202e+02 -1.33223e+01 1.99541e-04 DD step 4453499 load imb.: force 24.1% Step Time Lambda 4453500 89070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03379e+03 1.24637e+04 4.84554e+01 5.00158e+01 -9.15187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49566e+04 -1.54269e+04 -1.26306e+05 3.15536e+04 -9.47527e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 5.26106e+01 2.06826e-04 DD step 4453999 load imb.: force 18.9% Step Time Lambda 4454000 89080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08577e+03 1.22480e+04 3.87528e+01 6.37830e+01 -9.10569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50285e+04 -1.52154e+04 -1.25865e+05 3.16442e+04 -9.42204e+04 Temperature Pressure (bar) Constr. rmsd 3.02692e+02 1.13822e+02 2.02738e-04 DD step 4454499 load imb.: force 19.9% Step Time Lambda 4454500 89090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08576e+03 1.22987e+04 3.25602e+01 5.30512e+01 -9.06651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47060e+04 -1.53434e+04 -1.25244e+05 3.14660e+04 -9.37785e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 1.09496e+02 1.92881e-04 DD step 4454999 load imb.: force 21.1% Step Time Lambda 4455000 89100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12368e+03 1.22028e+04 1.56283e+01 6.41758e+01 -9.08705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49888e+04 -1.53253e+04 -1.25778e+05 3.13508e+04 -9.44276e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 1.44206e+01 2.00309e-04 DD step 4455499 load imb.: force 23.4% Step Time Lambda 4455500 89110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25151e+03 1.21281e+04 2.67265e+01 7.11943e+01 -9.08907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46539e+04 -1.53583e+04 -1.25425e+05 3.12989e+04 -9.41265e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 -2.46144e+01 2.01081e-04 DD step 4455999 load imb.: force 28.0% Step Time Lambda 4456000 89120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83212e+03 1.22399e+04 4.24715e+01 6.19718e+01 -9.17503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46513e+04 -1.52752e+04 -1.26500e+05 3.12365e+04 -9.52638e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 -9.16649e+01 1.78203e-04 DD step 4456499 load imb.: force 24.5% Step Time Lambda 4456500 89130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97969e+03 1.24845e+04 3.71518e+01 7.88949e+01 -9.13825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51461e+04 -1.53630e+04 -1.26311e+05 3.11514e+04 -9.51600e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 -2.07690e+00 2.03879e-04 DD step 4456999 load imb.: force 21.8% Step Time Lambda 4457000 89140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13114e+03 1.22100e+04 3.87122e+01 3.84852e+01 -9.09942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48272e+04 -1.52385e+04 -1.25642e+05 3.12801e+04 -9.43615e+04 Temperature Pressure (bar) Constr. rmsd 2.99210e+02 2.59657e+01 2.01160e-04 DD step 4457499 load imb.: force 20.3% Step Time Lambda 4457500 89150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05645e+03 1.23320e+04 3.22789e+01 9.41399e+01 -9.05926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51190e+04 -1.53029e+04 -1.25500e+05 3.10447e+04 -9.44549e+04 Temperature Pressure (bar) Constr. rmsd 2.96957e+02 5.80088e-01 1.95569e-04 DD step 4457999 load imb.: force 20.7% Step Time Lambda 4458000 89160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03479e+03 1.22166e+04 3.34504e+01 6.20967e+01 -9.12921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47417e+04 -1.53816e+04 -1.26069e+05 3.13459e+04 -9.47227e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 -2.62115e+01 2.05739e-04 DD step 4458499 load imb.: force 16.7% Step Time Lambda 4458500 89170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91250e+03 1.23862e+04 5.03032e+01 6.98335e+01 -9.16112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47721e+04 -1.53121e+04 -1.26277e+05 3.11973e+04 -9.50794e+04 Temperature Pressure (bar) Constr. rmsd 2.98417e+02 -3.85574e+01 2.05189e-04 DD step 4458999 load imb.: force 20.3% Step Time Lambda 4459000 89180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07392e+03 1.22580e+04 5.17968e+01 7.16987e+01 -9.10062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52227e+04 -1.52884e+04 -1.26062e+05 3.13263e+04 -9.47356e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 -2.48945e+01 1.86401e-04 DD step 4459499 load imb.: force 21.9% Step Time Lambda 4459500 89190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30417e+03 1.20918e+04 3.62592e+01 5.69584e+01 -9.13865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46985e+04 -1.52902e+04 -1.25886e+05 3.13681e+04 -9.45179e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 2.35651e+01 2.05004e-04 DD step 4459999 load imb.: force 22.2% Step Time Lambda 4460000 89200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17790e+03 1.20297e+04 3.21515e+01 5.75251e+01 -9.14565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45962e+04 -1.51414e+04 -1.25897e+05 3.13938e+04 -9.45030e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 7.25778e+00 1.95113e-04 DD step 4460499 load imb.: force 21.7% Step Time Lambda 4460500 89210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94307e+03 1.20920e+04 3.82075e+01 5.34520e+01 -9.11257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43293e+04 -1.51732e+04 -1.25502e+05 3.15741e+04 -9.39274e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 -4.18616e+01 1.95152e-04 DD step 4460999 load imb.: force 20.1% Step Time Lambda 4461000 89220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17124e+03 1.21469e+04 5.30469e+01 6.77867e+01 -9.08273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46252e+04 -1.52232e+04 -1.25237e+05 3.12390e+04 -9.39978e+04 Temperature Pressure (bar) Constr. rmsd 2.98816e+02 2.22667e+01 2.01829e-04 DD step 4461499 load imb.: force 21.6% Step Time Lambda 4461500 89230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15493e+03 1.20673e+04 3.06227e+01 5.36668e+01 -9.15409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46717e+04 -1.52266e+04 -1.26133e+05 3.16684e+04 -9.44643e+04 Temperature Pressure (bar) Constr. rmsd 3.02923e+02 -6.39677e+01 1.97571e-04 DD step 4461999 load imb.: force 19.8% Step Time Lambda 4462000 89240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21653e+03 1.21925e+04 4.60365e+01 6.36567e+01 -9.16121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50004e+04 -1.52996e+04 -1.26393e+05 3.07641e+04 -9.56293e+04 Temperature Pressure (bar) Constr. rmsd 2.94274e+02 -8.39166e+00 1.95276e-04 DD step 4462499 load imb.: force 22.2% Step Time Lambda 4462500 89250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00665e+03 1.20224e+04 4.11579e+01 7.28241e+01 -9.16763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44607e+04 -1.52675e+04 -1.26261e+05 3.13811e+04 -9.48803e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 -6.54845e+01 1.99101e-04 DD step 4462999 load imb.: force 21.0% Step Time Lambda 4463000 89260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14154e+03 1.21852e+04 2.46771e+01 6.13462e+01 -9.11007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48115e+04 -1.53211e+04 -1.25821e+05 3.17617e+04 -9.40588e+04 Temperature Pressure (bar) Constr. rmsd 3.03816e+02 7.70238e+00 1.93670e-04 DD step 4463499 load imb.: force 21.0% Step Time Lambda 4463500 89270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05498e+03 1.21447e+04 3.97226e+01 6.12457e+01 -9.10986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41791e+04 -1.52484e+04 -1.25225e+05 3.12246e+04 -9.40008e+04 Temperature Pressure (bar) Constr. rmsd 2.98679e+02 -1.01454e+02 1.83788e-04 DD step 4463999 load imb.: force 20.7% Step Time Lambda 4464000 89280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07798e+03 1.20841e+04 5.04844e+01 5.27691e+01 -9.12532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55893e+04 -1.52298e+04 -1.26807e+05 3.15424e+04 -9.52646e+04 Temperature Pressure (bar) Constr. rmsd 3.01718e+02 7.03040e+01 1.99932e-04 DD step 4464499 load imb.: force 27.2% Step Time Lambda 4464500 89290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19464e+03 1.20995e+04 1.95975e+01 5.15849e+01 -9.15778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43692e+04 -1.52904e+04 -1.25872e+05 3.11577e+04 -9.47143e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 1.63909e+01 1.99802e-04 DD step 4464999 load imb.: force 19.3% Step Time Lambda 4465000 89300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09536e+03 1.24363e+04 3.29024e+01 7.26088e+01 -9.11389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53116e+04 -1.52975e+04 -1.26111e+05 3.14911e+04 -9.46197e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 2.60063e+01 1.86463e-04 DD step 4465499 load imb.: force 21.6% Step Time Lambda 4465500 89310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33095e+03 1.24583e+04 3.28515e+01 6.71759e+01 -9.07905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56562e+04 -1.54972e+04 -1.26055e+05 3.15643e+04 -9.44903e+04 Temperature Pressure (bar) Constr. rmsd 3.01928e+02 -3.13485e+01 2.07089e-04 DD step 4465999 load imb.: force 20.4% Step Time Lambda 4466000 89320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23749e+03 1.22999e+04 3.28917e+01 6.18186e+01 -9.02169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56971e+04 -1.54129e+04 -1.25695e+05 3.14332e+04 -9.42616e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 5.04594e+01 1.98355e-04 DD step 4466499 load imb.: force 18.4% Step Time Lambda 4466500 89330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06826e+03 1.20900e+04 3.88381e+01 5.28597e+01 -9.11191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40799e+04 -1.51524e+04 -1.25101e+05 3.13267e+04 -9.37747e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 -1.60134e+01 1.92607e-04 DD step 4466999 load imb.: force 27.1% Step Time Lambda 4467000 89340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99866e+03 1.23102e+04 2.54503e+01 8.09539e+01 -9.06503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50850e+04 -1.53430e+04 -1.25663e+05 3.15519e+04 -9.41111e+04 Temperature Pressure (bar) Constr. rmsd 3.01809e+02 6.97989e+01 2.02637e-04 DD step 4467499 load imb.: force 17.5% Step Time Lambda 4467500 89350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94958e+03 1.21726e+04 4.38392e+01 5.11450e+01 -9.10531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49674e+04 -1.51667e+04 -1.25970e+05 3.12207e+04 -9.47493e+04 Temperature Pressure (bar) Constr. rmsd 2.98641e+02 2.16785e+01 1.97194e-04 DD step 4467999 load imb.: force 20.0% Step Time Lambda 4468000 89360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15431e+03 1.24183e+04 1.65579e+01 6.62406e+01 -9.08892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55624e+04 -1.53947e+04 -1.26191e+05 3.13490e+04 -9.48418e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 5.02950e+01 1.97670e-04 DD step 4468499 load imb.: force 20.0% Step Time Lambda 4468500 89370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02588e+03 1.21592e+04 3.93216e+01 5.78486e+01 -9.06968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48067e+04 -1.52046e+04 -1.25426e+05 3.12876e+04 -9.41383e+04 Temperature Pressure (bar) Constr. rmsd 2.99281e+02 -3.93545e+01 1.90841e-04 DD step 4468999 load imb.: force 20.1% Step Time Lambda 4469000 89380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04688e+03 1.22831e+04 4.49259e+01 6.91665e+01 -9.12749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47763e+04 -1.52573e+04 -1.25864e+05 3.11694e+04 -9.46950e+04 Temperature Pressure (bar) Constr. rmsd 2.98151e+02 3.94794e+01 2.06983e-04 DD step 4469499 load imb.: force 21.5% Step Time Lambda 4469500 89390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11440e+03 1.21136e+04 4.24245e+01 5.94914e+01 -9.15262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41612e+04 -1.51468e+04 -1.25504e+05 3.14227e+04 -9.40815e+04 Temperature Pressure (bar) Constr. rmsd 3.00574e+02 -7.23308e+01 2.00333e-04 DD step 4469999 load imb.: force 25.0% Step Time Lambda 4470000 89400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02690e+03 1.24417e+04 2.50659e+01 6.61151e+01 -9.15650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46469e+04 -1.54210e+04 -1.26073e+05 3.09585e+04 -9.51146e+04 Temperature Pressure (bar) Constr. rmsd 2.96133e+02 -2.12869e+01 1.91449e-04 DD step 4470499 load imb.: force 21.5% Step Time Lambda 4470500 89410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87967e+03 1.23027e+04 3.07735e+01 7.94808e+01 -9.08035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51858e+04 -1.51960e+04 -1.25893e+05 3.10339e+04 -9.48588e+04 Temperature Pressure (bar) Constr. rmsd 2.96854e+02 -1.01027e+00 1.81812e-04 DD step 4470999 load imb.: force 19.5% Step Time Lambda 4471000 89420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07271e+03 1.22678e+04 3.58271e+01 6.07651e+01 -9.13426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51859e+04 -1.52743e+04 -1.26366e+05 3.15598e+04 -9.48061e+04 Temperature Pressure (bar) Constr. rmsd 3.01884e+02 1.30451e+02 1.92009e-04 DD step 4471499 load imb.: force 21.1% Step Time Lambda 4471500 89430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97842e+03 1.21739e+04 5.02329e+01 5.31002e+01 -9.11077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51125e+04 -1.52700e+04 -1.26235e+05 3.10315e+04 -9.52031e+04 Temperature Pressure (bar) Constr. rmsd 2.96831e+02 -5.52719e+01 2.14375e-04 DD step 4471999 load imb.: force 20.6% Step Time Lambda 4472000 89440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95457e+03 1.20623e+04 2.03963e+01 8.29869e+01 -9.11826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41597e+04 -1.52038e+04 -1.25426e+05 3.13141e+04 -9.41117e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 6.70231e+00 2.03532e-04 DD step 4472499 load imb.: force 16.5% Step Time Lambda 4472500 89450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09474e+03 1.23202e+04 4.63339e+01 8.53592e+01 -9.08538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46815e+04 -1.54441e+04 -1.25433e+05 3.16601e+04 -9.37728e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 -3.01488e+01 2.01614e-04 DD step 4472999 load imb.: force 19.8% Step Time Lambda 4473000 89460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06725e+03 1.23737e+04 4.66085e+01 5.16867e+01 -9.07798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52982e+04 -1.54381e+04 -1.25977e+05 3.13772e+04 -9.45997e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 -5.26419e+01 2.08977e-04 DD step 4473499 load imb.: force 18.3% Step Time Lambda 4473500 89470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94627e+03 1.19370e+04 3.34441e+01 6.08927e+01 -9.10056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39460e+04 -1.52095e+04 -1.25184e+05 3.10366e+04 -9.41470e+04 Temperature Pressure (bar) Constr. rmsd 2.96880e+02 2.47283e+01 1.96858e-04 DD step 4473999 load imb.: force 19.5% Step Time Lambda 4474000 89480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25588e+03 1.21714e+04 4.81803e+01 8.06205e+01 -9.12678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49559e+04 -1.53355e+04 -1.26003e+05 3.12149e+04 -9.47883e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 1.95254e+01 1.92214e-04 DD step 4474499 load imb.: force 17.0% Step Time Lambda 4474500 89490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10826e+03 1.21883e+04 4.91927e+01 6.08013e+01 -9.12877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53736e+04 -1.52685e+04 -1.26523e+05 3.15302e+04 -9.49929e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 2.99645e+01 1.97321e-04 DD step 4474999 load imb.: force 24.0% Step Time Lambda 4475000 89500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13225e+03 1.21122e+04 2.66496e+01 4.63168e+01 -9.09703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48801e+04 -1.52375e+04 -1.25771e+05 3.11706e+04 -9.45999e+04 Temperature Pressure (bar) Constr. rmsd 2.98162e+02 -8.38553e+01 1.94349e-04 DD step 4475499 load imb.: force 20.2% Step Time Lambda 4475500 89510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21548e+03 1.20977e+04 3.87173e+01 7.08128e+01 -9.05819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44155e+04 -1.52413e+04 -1.24816e+05 3.14303e+04 -9.33857e+04 Temperature Pressure (bar) Constr. rmsd 3.00646e+02 3.99382e+01 1.97392e-04 DD step 4475999 load imb.: force 22.2% Step Time Lambda 4476000 89520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01438e+03 1.21968e+04 3.28482e+01 8.13835e+01 -9.08309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55179e+04 -1.53415e+04 -1.26365e+05 3.16310e+04 -9.47339e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 1.96741e+01 1.87710e-04 DD step 4476499 load imb.: force 18.9% Step Time Lambda 4476500 89530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92490e+03 1.20833e+04 3.20086e+01 6.30861e+01 -9.13388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44814e+04 -1.52559e+04 -1.25973e+05 3.08849e+04 -9.50879e+04 Temperature Pressure (bar) Constr. rmsd 2.95429e+02 -2.42381e+01 1.91917e-04 DD step 4476999 load imb.: force 19.4% Step Time Lambda 4477000 89540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05705e+03 1.21941e+04 2.16695e+01 5.31216e+01 -9.10732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45709e+04 -1.51278e+04 -1.25446e+05 3.14386e+04 -9.40074e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 4.18459e+01 2.02283e-04 DD step 4477499 load imb.: force 19.1% Step Time Lambda 4477500 89550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19102e+03 1.20155e+04 5.16308e+01 4.51896e+01 -9.11911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46869e+04 -1.51369e+04 -1.25712e+05 3.15457e+04 -9.41660e+04 Temperature Pressure (bar) Constr. rmsd 3.01750e+02 4.84161e+01 1.98377e-04 DD step 4477999 load imb.: force 21.1% Step Time Lambda 4478000 89560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99809e+03 1.22986e+04 7.41466e+01 7.28983e+01 -9.10576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51438e+04 -1.53213e+04 -1.26079e+05 3.14768e+04 -9.46022e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 -1.04562e+01 1.99562e-04 DD step 4478499 load imb.: force 19.3% Step Time Lambda 4478500 89570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10820e+03 1.21790e+04 3.91111e+01 7.84469e+01 -9.11685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50390e+04 -1.54004e+04 -1.26203e+05 3.14157e+04 -9.47875e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 2.73506e+01 1.98199e-04 DD step 4478999 load imb.: force 19.9% Step Time Lambda 4479000 89580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15573e+03 1.21380e+04 2.88706e+01 8.31695e+01 -9.15985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48915e+04 -1.52167e+04 -1.26301e+05 3.12863e+04 -9.50146e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 5.60980e+01 1.89594e-04 DD step 4479499 load imb.: force 20.7% Step Time Lambda 4479500 89590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02879e+03 1.22361e+04 5.14861e+01 6.61864e+01 -9.04825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56466e+04 -1.53309e+04 -1.26077e+05 3.17111e+04 -9.43663e+04 Temperature Pressure (bar) Constr. rmsd 3.03333e+02 7.10397e+01 1.91911e-04 DD step 4479999 load imb.: force 26.3% Step Time Lambda 4480000 89600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92179e+03 1.21605e+04 3.28048e+01 7.43065e+01 -9.08883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44277e+04 -1.51859e+04 -1.25312e+05 3.13713e+04 -9.39411e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 1.99536e+01 1.93925e-04 DD step 4480499 load imb.: force 21.8% Step Time Lambda 4480500 89610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95293e+03 1.23307e+04 6.51055e+01 5.21286e+01 -9.14378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52239e+04 -1.54597e+04 -1.26720e+05 3.10415e+04 -9.56790e+04 Temperature Pressure (bar) Constr. rmsd 2.96927e+02 -1.09953e+02 1.87748e-04 DD step 4480999 load imb.: force 23.5% Step Time Lambda 4481000 89620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15226e+03 1.20910e+04 6.67791e+01 7.07917e+01 -9.11087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45753e+04 -1.52381e+04 -1.25541e+05 3.13211e+04 -9.42200e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 1.53633e+00 1.87981e-04 DD step 4481499 load imb.: force 25.6% Step Time Lambda 4481500 89630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02922e+03 1.22559e+04 3.78806e+01 5.89906e+01 -9.05736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54483e+04 -1.53635e+04 -1.26003e+05 3.14768e+04 -9.45267e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 4.85706e+00 1.93602e-04 DD step 4481999 load imb.: force 22.5% Step Time Lambda 4482000 89640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26560e+03 1.19473e+04 5.54346e+01 6.45492e+01 -9.10723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44008e+04 -1.52508e+04 -1.25391e+05 3.14339e+04 -9.39571e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 5.24829e+01 2.04166e-04 DD step 4482499 load imb.: force 21.5% Step Time Lambda 4482500 89650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04882e+03 1.22100e+04 4.58476e+01 9.06059e+01 -9.09967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48072e+04 -1.54926e+04 -1.25901e+05 3.13194e+04 -9.45819e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 -3.82351e+01 1.99585e-04 DD step 4482999 load imb.: force 21.0% Step Time Lambda 4483000 89660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02179e+03 1.21913e+04 3.13149e+01 9.88163e+01 -9.07701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47076e+04 -1.52632e+04 -1.25398e+05 3.16692e+04 -9.37284e+04 Temperature Pressure (bar) Constr. rmsd 3.02932e+02 3.04072e+01 2.00966e-04 DD step 4483499 load imb.: force 18.1% Step Time Lambda 4483500 89670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09380e+03 1.19541e+04 3.03834e+01 6.73181e+01 -9.07450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44655e+04 -1.51659e+04 -1.25231e+05 3.13789e+04 -9.38519e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 2.68195e+01 1.88624e-04 DD step 4483999 load imb.: force 21.6% Step Time Lambda 4484000 89680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11340e+03 1.22370e+04 3.35423e+01 6.67577e+01 -9.09198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54124e+04 -1.53646e+04 -1.26246e+05 3.13030e+04 -9.49431e+04 Temperature Pressure (bar) Constr. rmsd 2.99428e+02 8.24570e+01 1.93650e-04 DD step 4484499 load imb.: force 21.2% Step Time Lambda 4484500 89690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14189e+03 1.21323e+04 2.32520e+01 4.86723e+01 -9.12348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40045e+04 -1.53214e+04 -1.25215e+05 3.14765e+04 -9.37380e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 -1.18076e+02 1.91319e-04 DD step 4484999 load imb.: force 16.8% Step Time Lambda 4485000 89700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94206e+03 1.21720e+04 4.08026e+01 7.53076e+01 -9.10390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49606e+04 -1.53556e+04 -1.26125e+05 3.13884e+04 -9.47366e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 6.77036e+01 1.88790e-04 DD step 4485499 load imb.: force 16.1% Step Time Lambda 4485500 89710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09243e+03 1.20187e+04 2.56034e+01 6.78226e+01 -9.12355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45460e+04 -1.52615e+04 -1.25838e+05 3.14779e+04 -9.43604e+04 Temperature Pressure (bar) Constr. rmsd 3.01102e+02 -1.89127e+01 2.07351e-04 DD step 4485999 load imb.: force 20.2% Step Time Lambda 4486000 89720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12465e+03 1.21342e+04 3.06610e+01 5.37316e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50922e+04 -1.52400e+04 -1.26285e+05 3.10715e+04 -9.52136e+04 Temperature Pressure (bar) Constr. rmsd 2.97214e+02 -1.53970e+01 1.98234e-04 DD step 4486499 load imb.: force 22.1% Step Time Lambda 4486500 89730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27870e+03 1.24034e+04 3.75028e+01 4.87187e+01 -9.15851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48845e+04 -1.53788e+04 -1.26080e+05 3.19173e+04 -9.41629e+04 Temperature Pressure (bar) Constr. rmsd 3.05305e+02 -8.00145e+01 2.02772e-04 DD step 4486999 load imb.: force 18.0% Step Time Lambda 4487000 89740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25504e+03 1.20993e+04 3.15517e+01 6.69648e+01 -9.08988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47124e+04 -1.53110e+04 -1.25469e+05 3.12585e+04 -9.42109e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 4.38863e+01 1.91493e-04 DD step 4487499 load imb.: force 17.4% Step Time Lambda 4487500 89750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21150e+03 1.21866e+04 3.16137e+01 6.24990e+01 -9.12195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45343e+04 -1.53993e+04 -1.25661e+05 3.11587e+04 -9.45023e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 -9.86099e+01 1.99052e-04 DD step 4487999 load imb.: force 20.3% Step Time Lambda 4488000 89760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25806e+03 1.21458e+04 2.88149e+01 4.93460e+01 -9.14127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44564e+04 -1.51082e+04 -1.25495e+05 3.13734e+04 -9.41219e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 -2.84143e+01 1.97434e-04 DD step 4488499 load imb.: force 19.8% Step Time Lambda 4488500 89770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17307e+03 1.21276e+04 3.73539e+01 5.28347e+01 -9.15773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50482e+04 -1.52740e+04 -1.26509e+05 3.08747e+04 -9.56340e+04 Temperature Pressure (bar) Constr. rmsd 2.95332e+02 -1.63043e+01 1.89114e-04 DD step 4488999 load imb.: force 18.7% Step Time Lambda 4489000 89780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13475e+03 1.21196e+04 3.35408e+01 6.45505e+01 -9.11010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50942e+04 -1.53306e+04 -1.26173e+05 3.12675e+04 -9.49058e+04 Temperature Pressure (bar) Constr. rmsd 2.99089e+02 -1.62521e+01 1.77929e-04 DD step 4489499 load imb.: force 19.8% Step Time Lambda 4489500 89790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27281e+03 1.21912e+04 3.10820e+01 6.39433e+01 -9.14688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48181e+04 -1.51384e+04 -1.25866e+05 3.20369e+04 -9.38294e+04 Temperature Pressure (bar) Constr. rmsd 3.06449e+02 1.03646e+02 2.01889e-04 DD step 4489999 load imb.: force 20.2% Step Time Lambda 4490000 89800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11254e+03 1.21641e+04 4.32340e+01 4.15902e+01 -9.14962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48999e+04 -1.52492e+04 -1.26284e+05 3.14595e+04 -9.48243e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 -2.76908e+00 1.98348e-04 DD step 4490499 load imb.: force 18.5% Step Time Lambda 4490500 89810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89084e+03 1.22602e+04 1.57454e+01 4.79264e+01 -9.07888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39582e+04 -1.51968e+04 -1.24729e+05 3.14612e+04 -9.32680e+04 Temperature Pressure (bar) Constr. rmsd 3.00942e+02 -4.62650e+01 1.94228e-04 DD step 4490999 load imb.: force 17.4% Step Time Lambda 4491000 89820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25064e+03 1.21246e+04 4.03825e+01 9.42849e+01 -9.08771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49524e+04 -1.52937e+04 -1.25613e+05 3.14407e+04 -9.41727e+04 Temperature Pressure (bar) Constr. rmsd 3.00745e+02 2.57367e+01 1.89079e-04 DD step 4491499 load imb.: force 18.4% Step Time Lambda 4491500 89830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95935e+03 1.20547e+04 3.29537e+01 7.68041e+01 -9.06384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45230e+04 -1.52213e+04 -1.25259e+05 3.14352e+04 -9.38238e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 -4.82351e+01 1.92969e-04 DD step 4491999 load imb.: force 18.6% Step Time Lambda 4492000 89840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24590e+03 1.24214e+04 4.33464e+01 6.88471e+01 -9.10636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55832e+04 -1.54281e+04 -1.26295e+05 3.16029e+04 -9.46925e+04 Temperature Pressure (bar) Constr. rmsd 3.02297e+02 5.40448e+01 1.91442e-04 DD step 4492499 load imb.: force 20.0% Step Time Lambda 4492500 89850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04807e+03 1.23642e+04 4.39794e+01 7.03319e+01 -9.12873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53502e+04 -1.52683e+04 -1.26379e+05 3.11279e+04 -9.52512e+04 Temperature Pressure (bar) Constr. rmsd 2.97754e+02 1.85144e+02 2.02093e-04 DD step 4492999 load imb.: force 18.6% Step Time Lambda 4493000 89860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20891e+03 1.22242e+04 4.29177e+01 4.86671e+01 -9.12133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55240e+04 -1.53477e+04 -1.26560e+05 3.14935e+04 -9.50669e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 3.44092e+01 2.05835e-04 DD step 4493499 load imb.: force 17.9% Step Time Lambda 4493500 89870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33834e+03 1.22854e+04 2.39742e+01 4.69064e+01 -9.13921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53354e+04 -1.52557e+04 -1.26289e+05 3.12856e+04 -9.50030e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 -3.08729e+01 1.93543e-04 DD step 4493999 load imb.: force 18.1% Step Time Lambda 4494000 89880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01232e+03 1.23863e+04 2.79851e+01 8.10341e+01 -9.14262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51317e+04 -1.53515e+04 -1.26402e+05 3.13930e+04 -9.50088e+04 Temperature Pressure (bar) Constr. rmsd 3.00290e+02 -2.70518e+01 1.93969e-04 DD step 4494499 load imb.: force 19.6% Step Time Lambda 4494500 89890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05544e+03 1.22557e+04 3.01543e+01 5.64761e+01 -9.11939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48893e+04 -1.53596e+04 -1.26045e+05 3.06904e+04 -9.53546e+04 Temperature Pressure (bar) Constr. rmsd 2.93569e+02 -7.24565e+01 1.85767e-04 DD step 4494999 load imb.: force 21.4% Step Time Lambda 4495000 89900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17242e+03 1.23583e+04 3.08269e+01 5.77596e+01 -9.09004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48732e+04 -1.54067e+04 -1.25561e+05 3.13620e+04 -9.41990e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 -2.51497e+01 1.99036e-04 DD step 4495499 load imb.: force 22.0% Step Time Lambda 4495500 89910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06293e+03 1.22279e+04 3.35225e+01 5.78892e+01 -9.12042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50800e+04 -1.52931e+04 -1.26195e+05 3.10536e+04 -9.51414e+04 Temperature Pressure (bar) Constr. rmsd 2.97043e+02 -7.45521e+01 2.00623e-04 DD step 4495999 load imb.: force 21.9% Step Time Lambda 4496000 89920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14430e+03 1.21594e+04 2.45750e+01 5.65632e+01 -9.17921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48143e+04 -1.54318e+04 -1.26653e+05 3.14309e+04 -9.52224e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 -4.25990e+01 1.96880e-04 DD step 4496499 load imb.: force 19.3% Step Time Lambda 4496500 89930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91134e+03 1.23712e+04 2.46377e+01 5.95814e+01 -9.09029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51165e+04 -1.52804e+04 -1.25933e+05 3.13318e+04 -9.46012e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 -9.70745e+01 1.97283e-04 DD step 4496999 load imb.: force 22.0% Step Time Lambda 4497000 89940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98932e+03 1.23049e+04 4.48995e+01 7.08676e+01 -9.10021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48313e+04 -1.51932e+04 -1.25617e+05 3.13936e+04 -9.42232e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 -2.53443e+01 1.96734e-04 DD step 4497499 load imb.: force 19.6% Step Time Lambda 4497500 89950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20899e+03 1.23066e+04 5.48164e+01 6.88943e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49938e+04 -1.54463e+04 -1.25930e+05 3.16218e+04 -9.43078e+04 Temperature Pressure (bar) Constr. rmsd 3.02478e+02 -2.28207e+01 1.88845e-04 DD step 4497999 load imb.: force 19.1% Step Time Lambda 4498000 89960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89946e+03 1.21411e+04 1.99732e+01 6.23774e+01 -9.09758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44667e+04 -1.52324e+04 -1.25552e+05 3.14068e+04 -9.41452e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 -9.89180e+01 2.04325e-04 DD step 4498499 load imb.: force 17.8% Step Time Lambda 4498500 89970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03654e+03 1.22064e+04 3.75628e+01 5.89534e+01 -9.11226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49197e+04 -1.51756e+04 -1.25879e+05 3.11501e+04 -9.47284e+04 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 -4.03500e+01 2.00227e-04 DD step 4498999 load imb.: force 22.0% Step Time Lambda 4499000 89980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04666e+03 1.23621e+04 3.23021e+01 7.63984e+01 -9.08852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52871e+04 -1.52967e+04 -1.25952e+05 3.16601e+04 -9.42915e+04 Temperature Pressure (bar) Constr. rmsd 3.02845e+02 6.45732e+01 2.03893e-04 DD step 4499499 load imb.: force 25.1% Step Time Lambda 4499500 89990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02289e+03 1.23386e+04 2.87740e+01 7.13739e+01 -9.06609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50884e+04 -1.53915e+04 -1.25679e+05 3.17765e+04 -9.39026e+04 Temperature Pressure (bar) Constr. rmsd 3.03958e+02 3.51901e+01 2.08880e-04 DD step 4499999 load imb.: force 23.1% Step Time Lambda 4500000 90000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07462e+03 1.22209e+04 3.36854e+01 7.18922e+01 -9.10310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46007e+04 -1.53441e+04 -1.25575e+05 3.06214e+04 -9.49533e+04 Temperature Pressure (bar) Constr. rmsd 2.92909e+02 5.22371e+01 1.99912e-04 DD step 4500499 load imb.: force 18.8% Step Time Lambda 4500500 90010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99475e+03 1.22123e+04 3.32808e+01 5.54639e+01 -9.10772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54471e+04 -1.52491e+04 -1.26478e+05 3.15558e+04 -9.49217e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 -1.22355e+01 1.99611e-04 DD step 4500999 load imb.: force 19.9% Step Time Lambda 4501000 90020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00339e+03 1.21946e+04 2.44951e+01 6.09024e+01 -9.08182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49176e+04 -1.52346e+04 -1.25687e+05 3.07312e+04 -9.49558e+04 Temperature Pressure (bar) Constr. rmsd 2.93959e+02 -1.50775e+00 1.87902e-04 DD step 4501499 load imb.: force 23.3% Step Time Lambda 4501500 90030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05548e+03 1.23595e+04 4.72648e+01 6.67657e+01 -9.12307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48638e+04 -1.53634e+04 -1.25929e+05 3.11365e+04 -9.47924e+04 Temperature Pressure (bar) Constr. rmsd 2.97836e+02 -8.56349e+00 1.99701e-04 DD step 4501999 load imb.: force 18.5% Step Time Lambda 4502000 90040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07626e+03 1.21222e+04 3.00086e+01 7.79312e+01 -9.11427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43556e+04 -1.52846e+04 -1.25476e+05 3.15436e+04 -9.39329e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 -8.15588e+00 1.96774e-04 DD step 4502499 load imb.: force 17.0% Step Time Lambda 4502500 90050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90680e+03 1.21781e+04 3.57045e+01 4.22378e+01 -9.12058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44220e+04 -1.52090e+04 -1.25674e+05 3.13278e+04 -9.43461e+04 Temperature Pressure (bar) Constr. rmsd 2.99666e+02 -9.58137e+01 2.01387e-04 DD step 4502999 load imb.: force 20.4% Step Time Lambda 4503000 90060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23708e+03 1.21275e+04 5.63834e+01 6.69787e+01 -9.11682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45425e+04 -1.52143e+04 -1.25437e+05 3.15557e+04 -9.38813e+04 Temperature Pressure (bar) Constr. rmsd 3.01845e+02 9.13721e+01 1.88304e-04 DD step 4503499 load imb.: force 23.1% Step Time Lambda 4503500 90070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94870e+03 1.22167e+04 3.22566e+01 6.72630e+01 -9.17070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45856e+04 -1.51750e+04 -1.26203e+05 3.10791e+04 -9.51237e+04 Temperature Pressure (bar) Constr. rmsd 2.97287e+02 -1.32255e+01 1.93766e-04 DD step 4503999 load imb.: force 19.7% Step Time Lambda 4504000 90080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10977e+03 1.21857e+04 6.95247e+01 7.11343e+01 -9.14559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46856e+04 -1.52407e+04 -1.25946e+05 3.13248e+04 -9.46214e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -7.20838e+00 2.11074e-04 DD step 4504499 load imb.: force 19.6% Step Time Lambda 4504500 90090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97724e+03 1.20913e+04 1.35686e+01 6.35035e+01 -9.09632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42762e+04 -1.51337e+04 -1.25228e+05 3.10898e+04 -9.41377e+04 Temperature Pressure (bar) Constr. rmsd 2.97389e+02 7.78845e+00 1.97138e-04 DD step 4504999 load imb.: force 25.4% Step Time Lambda 4505000 90100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18468e+03 1.22597e+04 2.18627e+01 6.44144e+01 -9.10622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48189e+04 -1.53601e+04 -1.25710e+05 3.11428e+04 -9.45677e+04 Temperature Pressure (bar) Constr. rmsd 2.97896e+02 -4.68786e+00 1.84354e-04 DD step 4505499 load imb.: force 21.3% Step Time Lambda 4505500 90110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03886e+03 1.24507e+04 2.25351e+01 4.83669e+01 -9.09245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53559e+04 -1.53787e+04 -1.26099e+05 3.15105e+04 -9.45882e+04 Temperature Pressure (bar) Constr. rmsd 3.01414e+02 4.67898e+01 1.99056e-04 DD step 4505999 load imb.: force 18.5% Step Time Lambda 4506000 90120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97460e+03 1.24058e+04 2.90438e+01 5.66768e+01 -9.10036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48746e+04 -1.53758e+04 -1.25788e+05 3.17551e+04 -9.40328e+04 Temperature Pressure (bar) Constr. rmsd 3.03753e+02 6.51121e+01 2.05665e-04 Writing checkpoint, step 4506425 at Thu Nov 27 18:02:35 2014 DD step 4506499 load imb.: force 21.3% Step Time Lambda 4506500 90130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99454e+03 1.22294e+04 2.76352e+01 8.33587e+01 -9.11200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50016e+04 -1.52118e+04 -1.25998e+05 3.17023e+04 -9.42962e+04 Temperature Pressure (bar) Constr. rmsd 3.03248e+02 1.75575e+02 1.96205e-04 DD step 4506999 load imb.: force 20.6% Step Time Lambda 4507000 90140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10087e+03 1.24868e+04 3.34319e+01 6.66289e+01 -9.09359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55807e+04 -1.53974e+04 -1.26226e+05 3.12070e+04 -9.50192e+04 Temperature Pressure (bar) Constr. rmsd 2.98510e+02 -5.68805e+00 1.95281e-04 DD step 4507499 load imb.: force 17.7% Step Time Lambda 4507500 90150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29229e+03 1.26180e+04 3.26386e+01 6.07150e+01 -9.07318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51113e+04 -1.54891e+04 -1.25329e+05 3.15075e+04 -9.38211e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 -4.30265e+01 2.02489e-04 DD step 4507999 load imb.: force 19.1% Step Time Lambda 4508000 90160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11265e+03 1.25295e+04 2.80785e+01 5.32410e+01 -9.20036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53005e+04 -1.52823e+04 -1.26863e+05 3.18211e+04 -9.50419e+04 Temperature Pressure (bar) Constr. rmsd 3.04384e+02 -1.05048e+01 2.01673e-04 DD step 4508499 load imb.: force 20.1% Step Time Lambda 4508500 90170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26129e+03 1.23874e+04 2.99569e+01 8.64295e+01 -9.07528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48973e+04 -1.53203e+04 -1.25205e+05 3.13205e+04 -9.38849e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 -4.93423e+01 1.98083e-04 DD step 4508999 load imb.: force 19.7% Step Time Lambda 4509000 90180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03403e+03 1.23495e+04 4.91493e+01 6.97491e+01 -9.07918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48502e+04 -1.51904e+04 -1.25330e+05 3.11244e+04 -9.42056e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 -8.69403e+01 1.90606e-04 DD step 4509499 load imb.: force 21.0% Step Time Lambda 4509500 90190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09965e+03 1.23718e+04 2.51812e+01 8.03759e+01 -9.10616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53957e+04 -1.53185e+04 -1.26199e+05 3.15038e+04 -9.46950e+04 Temperature Pressure (bar) Constr. rmsd 3.01349e+02 -5.87948e+01 1.97076e-04 DD step 4509999 load imb.: force 20.5% Step Time Lambda 4510000 90200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07004e+03 1.23928e+04 2.41410e+01 8.24771e+01 -9.11940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54157e+04 -1.53394e+04 -1.26380e+05 3.15872e+04 -9.47923e+04 Temperature Pressure (bar) Constr. rmsd 3.02147e+02 1.19613e+02 2.02533e-04 DD step 4510499 load imb.: force 18.3% Step Time Lambda 4510500 90210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00988e+03 1.21843e+04 4.65394e+01 6.61900e+01 -9.11788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43349e+04 -1.52095e+04 -1.25416e+05 3.13187e+04 -9.40975e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 4.28320e+00 1.82967e-04 DD step 4510999 load imb.: force 20.0% Step Time Lambda 4511000 90220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08399e+03 1.22166e+04 3.36750e+01 4.85134e+01 -9.09529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53387e+04 -1.53480e+04 -1.26257e+05 3.16389e+04 -9.46179e+04 Temperature Pressure (bar) Constr. rmsd 3.02642e+02 1.03899e+00 1.93235e-04 DD step 4511499 load imb.: force 21.1% Step Time Lambda 4511500 90230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07815e+03 1.22502e+04 4.32621e+01 3.87131e+01 -9.11392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47595e+04 -1.52034e+04 -1.25692e+05 3.12405e+04 -9.44513e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 -3.41120e+01 1.90457e-04 DD step 4511999 load imb.: force 20.8% Step Time Lambda 4512000 90240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08017e+03 1.21324e+04 2.76548e+01 7.67394e+01 -9.14046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53827e+04 -1.51614e+04 -1.26632e+05 3.08587e+04 -9.57730e+04 Temperature Pressure (bar) Constr. rmsd 2.95179e+02 1.92961e+01 1.75707e-04 DD step 4512499 load imb.: force 19.8% Step Time Lambda 4512500 90250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08830e+03 1.21617e+04 3.37370e+01 7.53480e+01 -9.14121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47277e+04 -1.52083e+04 -1.25989e+05 3.08890e+04 -9.51000e+04 Temperature Pressure (bar) Constr. rmsd 2.95469e+02 -2.42140e+01 1.93849e-04 DD step 4512999 load imb.: force 23.3% Step Time Lambda 4513000 90260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94140e+03 1.21975e+04 3.32824e+01 5.47283e+01 -9.08830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48936e+04 -1.51434e+04 -1.25693e+05 3.12056e+04 -9.44874e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 9.80632e+01 1.94864e-04 DD step 4513499 load imb.: force 20.2% Step Time Lambda 4513500 90270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96992e+03 1.21908e+04 2.85610e+01 6.90289e+01 -9.08544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52828e+04 -1.51595e+04 -1.26038e+05 3.13517e+04 -9.46865e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 1.14708e+01 1.97155e-04 DD step 4513999 load imb.: force 19.5% Step Time Lambda 4514000 90280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03932e+03 1.21739e+04 3.39957e+01 6.51452e+01 -9.08782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42600e+04 -1.51608e+04 -1.24987e+05 3.12911e+04 -9.36955e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 -1.12860e+01 1.95895e-04 DD step 4514499 load imb.: force 18.7% Step Time Lambda 4514500 90290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05078e+03 1.23430e+04 4.10540e+01 4.14240e+01 -9.12555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46968e+04 -1.51857e+04 -1.25662e+05 3.16645e+04 -9.39973e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 -3.02483e+01 1.85524e-04 DD step 4514999 load imb.: force 20.5% Step Time Lambda 4515000 90300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24330e+03 1.22086e+04 3.58482e+01 6.27153e+01 -9.12571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49394e+04 -1.52574e+04 -1.25903e+05 3.13151e+04 -9.45884e+04 Temperature Pressure (bar) Constr. rmsd 2.99544e+02 -1.86756e+01 1.89217e-04 DD step 4515499 load imb.: force 24.3% Step Time Lambda 4515500 90310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97093e+03 1.21809e+04 2.93856e+01 5.69971e+01 -9.08946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49615e+04 -1.51826e+04 -1.25800e+05 3.13852e+04 -9.44153e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 -2.63402e+01 1.89454e-04 DD step 4515999 load imb.: force 18.6% Step Time Lambda 4516000 90320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02963e+03 1.21080e+04 5.11774e+01 4.55340e+01 -9.13200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41556e+04 -1.50748e+04 -1.25316e+05 3.14166e+04 -9.38995e+04 Temperature Pressure (bar) Constr. rmsd 3.00515e+02 5.31109e+01 1.89292e-04 DD step 4516499 load imb.: force 25.1% Step Time Lambda 4516500 90330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20288e+03 1.20835e+04 3.00660e+01 5.86856e+01 -9.10204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48477e+04 -1.52264e+04 -1.25719e+05 3.14449e+04 -9.42745e+04 Temperature Pressure (bar) Constr. rmsd 3.00786e+02 2.33123e+00 1.96311e-04 DD step 4516999 load imb.: force 17.0% Step Time Lambda 4517000 90340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09367e+03 1.23059e+04 3.70173e+01 6.28492e+01 -9.07656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54036e+04 -1.52979e+04 -1.25968e+05 3.14938e+04 -9.44739e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 7.95415e+01 2.02202e-04 DD step 4517499 load imb.: force 18.1% Step Time Lambda 4517500 90350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05864e+03 1.23342e+04 4.54170e+01 6.13523e+01 -9.15489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47170e+04 -1.51313e+04 -1.25898e+05 3.14049e+04 -9.44927e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 -4.90806e+01 1.99385e-04 DD step 4517999 load imb.: force 21.2% Step Time Lambda 4518000 90360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02192e+03 1.23764e+04 4.01000e+01 5.95647e+01 -9.08051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43162e+04 -1.52084e+04 -1.24832e+05 3.13729e+04 -9.34588e+04 Temperature Pressure (bar) Constr. rmsd 3.00097e+02 5.33311e+01 1.91123e-04 DD step 4518499 load imb.: force 24.2% Step Time Lambda 4518500 90370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14605e+03 1.20875e+04 3.63955e+01 6.37535e+01 -9.07940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40205e+04 -1.53810e+04 -1.24862e+05 3.12823e+04 -9.35795e+04 Temperature Pressure (bar) Constr. rmsd 2.99230e+02 -4.24891e+01 1.88196e-04 DD step 4518999 load imb.: force 23.3% Step Time Lambda 4519000 90380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15191e+03 1.24425e+04 2.60308e+01 5.76524e+01 -9.10444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46660e+04 -1.53572e+04 -1.25390e+05 3.12241e+04 -9.41654e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 -2.70614e+01 1.97912e-04 DD step 4519499 load imb.: force 21.7% Step Time Lambda 4519500 90390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10499e+03 1.20764e+04 3.36993e+01 5.37842e+01 -9.09249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43883e+04 -1.51886e+04 -1.25233e+05 3.13234e+04 -9.39096e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 4.29513e+00 1.97792e-04 DD step 4519999 load imb.: force 18.1% Step Time Lambda 4520000 90400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07115e+03 1.22347e+04 5.41930e+01 6.36299e+01 -9.08536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50917e+04 -1.52500e+04 -1.25772e+05 3.19308e+04 -9.38409e+04 Temperature Pressure (bar) Constr. rmsd 3.05433e+02 -2.50643e+01 1.85865e-04 DD step 4520499 load imb.: force 16.3% Step Time Lambda 4520500 90410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19465e+03 1.20249e+04 2.23748e+01 7.23989e+01 -9.09161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40682e+04 -1.50985e+04 -1.24769e+05 3.14257e+04 -9.33428e+04 Temperature Pressure (bar) Constr. rmsd 3.00602e+02 -1.09446e+02 2.02404e-04 DD step 4520999 load imb.: force 20.5% Step Time Lambda 4521000 90420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89207e+03 1.21851e+04 3.98869e+01 6.03071e+01 -9.09759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46583e+04 -1.50666e+04 -1.25523e+05 3.11204e+04 -9.44030e+04 Temperature Pressure (bar) Constr. rmsd 2.97681e+02 5.52978e+01 1.93851e-04 DD step 4521499 load imb.: force 18.4% Step Time Lambda 4521500 90430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93820e+03 1.22319e+04 3.31488e+01 6.20607e+01 -9.08297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50673e+04 -1.52431e+04 -1.25875e+05 3.09882e+04 -9.48865e+04 Temperature Pressure (bar) Constr. rmsd 2.96417e+02 -1.35671e+01 1.93389e-04 DD step 4521999 load imb.: force 19.5% Step Time Lambda 4522000 90440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99545e+03 1.21245e+04 4.12045e+01 5.87963e+01 -9.08674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48695e+04 -1.52331e+04 -1.25750e+05 3.23116e+04 -9.34384e+04 Temperature Pressure (bar) Constr. rmsd 3.09076e+02 2.19806e+01 2.16692e-04 DD step 4522499 load imb.: force 21.0% Step Time Lambda 4522500 90450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10294e+03 1.21636e+04 3.06249e+01 6.27394e+01 -9.09007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38632e+04 -1.51270e+04 -1.24531e+05 3.13645e+04 -9.31665e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 2.51238e+01 1.92589e-04 DD step 4522999 load imb.: force 18.5% Step Time Lambda 4523000 90460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10767e+03 1.22909e+04 2.87204e+01 7.02485e+01 -9.10617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44639e+04 -1.52451e+04 -1.25273e+05 3.14536e+04 -9.38196e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 1.59574e+01 1.95109e-04 DD step 4523499 load imb.: force 18.2% Step Time Lambda 4523500 90470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90942e+03 1.22909e+04 3.27619e+01 6.45264e+01 -9.03323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53467e+04 -1.51825e+04 -1.25564e+05 3.15393e+04 -9.40247e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 3.19484e+01 1.97870e-04 DD step 4523999 load imb.: force 20.8% Step Time Lambda 4524000 90480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07621e+03 1.23612e+04 3.13430e+01 6.69417e+01 -9.11771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50759e+04 -1.53212e+04 -1.26039e+05 3.12186e+04 -9.48200e+04 Temperature Pressure (bar) Constr. rmsd 2.98621e+02 5.29841e+01 1.97066e-04 DD step 4524499 load imb.: force 19.9% Step Time Lambda 4524500 90490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15390e+03 1.24637e+04 3.18838e+01 7.26307e+01 -9.05177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49967e+04 -1.53241e+04 -1.25116e+05 3.16717e+04 -9.34445e+04 Temperature Pressure (bar) Constr. rmsd 3.02955e+02 9.01450e+01 1.98719e-04 DD step 4524999 load imb.: force 21.8% Step Time Lambda 4525000 90500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08322e+03 1.23039e+04 2.80950e+01 6.37977e+01 -9.17279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46049e+04 -1.52766e+04 -1.26131e+05 3.14467e+04 -9.46839e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 -1.31528e+01 1.91053e-04 DD step 4525499 load imb.: force 20.5% Step Time Lambda 4525500 90510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17146e+03 1.23302e+04 2.82319e+01 4.99806e+01 -9.14615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49116e+04 -1.53883e+04 -1.26182e+05 3.13476e+04 -9.48339e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 4.17579e+01 2.11044e-04 DD step 4525999 load imb.: force 17.4% Step Time Lambda 4526000 90520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01357e+03 1.24179e+04 4.26211e+01 6.10134e+01 -9.08074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55454e+04 -1.52979e+04 -1.26116e+05 3.16379e+04 -9.44776e+04 Temperature Pressure (bar) Constr. rmsd 3.02632e+02 -3.96805e+00 1.95985e-04 DD step 4526499 load imb.: force 17.6% Step Time Lambda 4526500 90530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13976e+03 1.22694e+04 4.90138e+01 6.06228e+01 -9.15553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53368e+04 -1.53412e+04 -1.26715e+05 3.12857e+04 -9.54288e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 -4.07075e+01 1.94623e-04 DD step 4526999 load imb.: force 21.1% Step Time Lambda 4527000 90540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11835e+03 1.22462e+04 2.81490e+01 5.87264e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41754e+04 -1.53162e+04 -1.25119e+05 3.08407e+04 -9.42779e+04 Temperature Pressure (bar) Constr. rmsd 2.95006e+02 -4.41727e+01 1.82454e-04 DD step 4527499 load imb.: force 21.2% Step Time Lambda 4527500 90550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09794e+03 1.21876e+04 3.66756e+01 9.17963e+01 -9.12399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50122e+04 -1.52006e+04 -1.26039e+05 3.16739e+04 -9.43648e+04 Temperature Pressure (bar) Constr. rmsd 3.02977e+02 -6.94310e+01 1.92104e-04 DD step 4527999 load imb.: force 16.4% Step Time Lambda 4528000 90560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15890e+03 1.23712e+04 4.51589e+01 7.33568e+01 -9.08686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45375e+04 -1.53776e+04 -1.25135e+05 3.16979e+04 -9.34372e+04 Temperature Pressure (bar) Constr. rmsd 3.03206e+02 -6.98750e+01 2.01585e-04 DD step 4528499 load imb.: force 21.6% Step Time Lambda 4528500 90570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20712e+03 1.23754e+04 1.94346e+01 7.35781e+01 -9.11961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48808e+04 -1.53315e+04 -1.25733e+05 3.11477e+04 -9.45852e+04 Temperature Pressure (bar) Constr. rmsd 2.97943e+02 5.74336e+01 1.91590e-04 DD step 4528999 load imb.: force 17.2% Step Time Lambda 4529000 90580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05370e+03 1.22587e+04 3.44686e+01 6.30177e+01 -9.13109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44432e+04 -1.52109e+04 -1.25555e+05 3.14051e+04 -9.41500e+04 Temperature Pressure (bar) Constr. rmsd 3.00405e+02 4.35852e+01 2.12355e-04 DD step 4529499 load imb.: force 17.9% Step Time Lambda 4529500 90590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82995e+03 1.21054e+04 4.18559e+01 5.73861e+01 -9.10348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50528e+04 -1.51629e+04 -1.26216e+05 3.16501e+04 -9.45657e+04 Temperature Pressure (bar) Constr. rmsd 3.02749e+02 -1.19926e+01 1.89564e-04 DD step 4529999 load imb.: force 19.7% Step Time Lambda 4530000 90600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92073e+03 1.26176e+04 3.69332e+01 7.12595e+01 -9.10455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53187e+04 -1.54378e+04 -1.26156e+05 3.14465e+04 -9.47090e+04 Temperature Pressure (bar) Constr. rmsd 3.00801e+02 5.88185e+00 1.94435e-04 DD step 4530499 load imb.: force 20.2% Step Time Lambda 4530500 90610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85447e+03 1.21203e+04 5.21754e+01 6.71335e+01 -9.07844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46997e+04 -1.52736e+04 -1.25664e+05 3.13193e+04 -9.43444e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 -3.51509e+01 1.97020e-04 DD step 4530999 load imb.: force 20.5% Step Time Lambda 4531000 90620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10717e+03 1.22848e+04 3.44560e+01 6.54124e+01 -9.08525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49368e+04 -1.53033e+04 -1.25601e+05 3.12563e+04 -9.43445e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 -2.93617e+01 1.96059e-04 DD step 4531499 load imb.: force 18.3% Step Time Lambda 4531500 90630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14653e+03 1.25095e+04 3.86821e+01 4.71199e+01 -9.03539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52938e+04 -1.53808e+04 -1.25287e+05 3.12107e+04 -9.40758e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 -2.25164e+01 1.91965e-04 DD step 4531999 load imb.: force 19.8% Step Time Lambda 4532000 90640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91789e+03 1.23801e+04 2.79988e+01 6.14874e+01 -9.13250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49382e+04 -1.52425e+04 -1.26118e+05 3.11854e+04 -9.49328e+04 Temperature Pressure (bar) Constr. rmsd 2.98304e+02 -3.28856e+01 1.96280e-04 DD step 4532499 load imb.: force 19.1% Step Time Lambda 4532500 90650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07218e+03 1.20481e+04 3.30542e+01 6.34415e+01 -9.10067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41732e+04 -1.52615e+04 -1.25225e+05 3.15664e+04 -9.36582e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 -2.81940e+01 1.96991e-04 DD step 4532999 load imb.: force 19.2% Step Time Lambda 4533000 90660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06370e+03 1.23342e+04 4.24792e+01 7.71443e+01 -9.11195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49792e+04 -1.54206e+04 -1.26002e+05 3.13614e+04 -9.46404e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 -1.49903e+01 1.83768e-04 DD step 4533499 load imb.: force 19.3% Step Time Lambda 4533500 90670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08073e+03 1.23188e+04 5.37443e+01 6.44065e+01 -9.14380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53974e+04 -1.52926e+04 -1.26610e+05 3.10836e+04 -9.55268e+04 Temperature Pressure (bar) Constr. rmsd 2.97330e+02 3.18321e+01 2.03552e-04 DD step 4533999 load imb.: force 22.6% Step Time Lambda 4534000 90680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01647e+03 1.20760e+04 3.36850e+01 5.06270e+01 -9.06722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48458e+04 -1.51403e+04 -1.25482e+05 3.10701e+04 -9.44115e+04 Temperature Pressure (bar) Constr. rmsd 2.97201e+02 -5.91381e+01 1.95240e-04 DD step 4534499 load imb.: force 20.2% Step Time Lambda 4534500 90690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29137e+03 1.20133e+04 4.98182e+01 4.51920e+01 -9.12295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42670e+04 -1.53161e+04 -1.25413e+05 3.12190e+04 -9.41939e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 6.21084e+01 1.97147e-04 DD step 4534999 load imb.: force 22.2% Step Time Lambda 4535000 90700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90385e+03 1.25502e+04 4.43560e+01 7.14850e+01 -9.05011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50863e+04 -1.53956e+04 -1.25413e+05 3.13376e+04 -9.40757e+04 Temperature Pressure (bar) Constr. rmsd 2.99759e+02 1.73883e+00 2.01319e-04 DD step 4535499 load imb.: force 21.7% Step Time Lambda 4535500 90710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20849e+03 1.22110e+04 6.02964e+01 6.45968e+01 -9.10767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48466e+04 -1.51198e+04 -1.25499e+05 3.16698e+04 -9.38289e+04 Temperature Pressure (bar) Constr. rmsd 3.02937e+02 -4.42212e+00 2.02128e-04 DD step 4535999 load imb.: force 20.8% Step Time Lambda 4536000 90720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24737e+03 1.20984e+04 3.49240e+01 7.29062e+01 -9.15733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47930e+04 -1.53701e+04 -1.26283e+05 3.13460e+04 -9.49369e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 -2.59411e+01 2.01649e-04 DD step 4536499 load imb.: force 20.3% Step Time Lambda 4536500 90730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23869e+03 1.22552e+04 2.63594e+01 7.00704e+01 -9.13229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50545e+04 -1.53910e+04 -1.26178e+05 3.13513e+04 -9.48268e+04 Temperature Pressure (bar) Constr. rmsd 2.99890e+02 -2.00979e+01 1.99109e-04 DD step 4536999 load imb.: force 19.6% Step Time Lambda 4537000 90740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95682e+03 1.23247e+04 3.06670e+01 5.15963e+01 -9.07239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51986e+04 -1.53397e+04 -1.25898e+05 3.12303e+04 -9.46681e+04 Temperature Pressure (bar) Constr. rmsd 2.98733e+02 8.40732e+01 2.02581e-04 DD step 4537499 load imb.: force 19.2% Step Time Lambda 4537500 90750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07195e+03 1.20899e+04 2.71418e+01 5.65060e+01 -9.09487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43279e+04 -1.52754e+04 -1.25307e+05 3.17341e+04 -9.35725e+04 Temperature Pressure (bar) Constr. rmsd 3.03552e+02 1.90924e+01 2.04766e-04 DD step 4537999 load imb.: force 21.2% Step Time Lambda 4538000 90760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10838e+03 1.21606e+04 3.39735e+01 4.01186e+01 -9.12772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41492e+04 -1.52343e+04 -1.25318e+05 3.17876e+04 -9.35300e+04 Temperature Pressure (bar) Constr. rmsd 3.04064e+02 -1.77069e+01 1.91786e-04 DD step 4538499 load imb.: force 19.4% Step Time Lambda 4538500 90770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93038e+03 1.24432e+04 2.82037e+01 4.54380e+01 -9.11504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48950e+04 -1.52719e+04 -1.25870e+05 3.18512e+04 -9.40189e+04 Temperature Pressure (bar) Constr. rmsd 3.04673e+02 -5.85231e+00 1.93298e-04 DD step 4538999 load imb.: force 20.1% Step Time Lambda 4539000 90780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15012e+03 1.22151e+04 4.43271e+01 7.97015e+01 -9.13570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51713e+04 -1.52861e+04 -1.26325e+05 3.15703e+04 -9.47548e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 1.35090e+02 1.92558e-04 DD step 4539499 load imb.: force 21.9% Step Time Lambda 4539500 90790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09193e+03 1.21656e+04 3.92133e+01 8.51482e+01 -9.11383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49481e+04 -1.52019e+04 -1.25906e+05 3.10492e+04 -9.48573e+04 Temperature Pressure (bar) Constr. rmsd 2.97001e+02 4.89000e+01 1.88839e-04 DD step 4539999 load imb.: force 21.8% Step Time Lambda 4540000 90800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14731e+03 1.24490e+04 4.25723e+01 6.74888e+01 -9.15015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52754e+04 -1.55827e+04 -1.26653e+05 3.11012e+04 -9.55520e+04 Temperature Pressure (bar) Constr. rmsd 2.97498e+02 -1.00170e+02 1.97588e-04 DD step 4540499 load imb.: force 24.4% Step Time Lambda 4540500 90810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07566e+03 1.22202e+04 3.29463e+01 5.07615e+01 -9.11875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46477e+04 -1.52252e+04 -1.25681e+05 3.17594e+04 -9.39213e+04 Temperature Pressure (bar) Constr. rmsd 3.03794e+02 -1.32954e+02 1.91151e-04 DD step 4540999 load imb.: force 19.1% Step Time Lambda 4541000 90820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04480e+03 1.21776e+04 3.93408e+01 7.31990e+01 -9.12559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49193e+04 -1.52892e+04 -1.26129e+05 3.12597e+04 -9.48698e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 5.47218e+01 2.00768e-04 DD step 4541499 load imb.: force 23.0% Step Time Lambda 4541500 90830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87884e+03 1.22830e+04 2.65263e+01 4.98517e+01 -9.14540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45877e+04 -1.51888e+04 -1.25992e+05 3.13737e+04 -9.46186e+04 Temperature Pressure (bar) Constr. rmsd 3.00105e+02 -8.10816e+01 1.93163e-04 DD step 4541999 load imb.: force 19.3% Step Time Lambda 4542000 90840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16985e+03 1.23287e+04 2.97971e+01 9.76216e+01 -9.13948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50425e+04 -1.52745e+04 -1.26086e+05 3.14271e+04 -9.46588e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 -7.77436e+01 1.97266e-04 DD step 4542499 load imb.: force 18.3% Step Time Lambda 4542500 90850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17986e+03 1.21282e+04 2.11791e+01 7.35119e+01 -9.14397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47067e+04 -1.53050e+04 -1.26049e+05 3.13436e+04 -9.47050e+04 Temperature Pressure (bar) Constr. rmsd 2.99817e+02 1.73071e+01 2.01058e-04 DD step 4542999 load imb.: force 16.1% Step Time Lambda 4543000 90860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12530e+03 1.21800e+04 4.20149e+01 6.18374e+01 -9.07050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53407e+04 -1.52959e+04 -1.25932e+05 3.11436e+04 -9.47888e+04 Temperature Pressure (bar) Constr. rmsd 2.97904e+02 -9.07347e+00 1.99802e-04 DD step 4543499 load imb.: force 20.3% Step Time Lambda 4543500 90870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03501e+03 1.21633e+04 5.01133e+01 7.28466e+01 -9.12744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45998e+04 -1.52804e+04 -1.25833e+05 3.14232e+04 -9.44100e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 8.50139e+01 2.06036e-04 DD step 4543999 load imb.: force 19.9% Step Time Lambda 4544000 90880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97636e+03 1.22928e+04 4.02110e+01 9.06407e+01 -9.07967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47228e+04 -1.53223e+04 -1.25442e+05 3.16661e+04 -9.37756e+04 Temperature Pressure (bar) Constr. rmsd 3.02902e+02 9.97752e+00 1.93254e-04 DD step 4544499 load imb.: force 20.9% Step Time Lambda 4544500 90890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92945e+03 1.22621e+04 2.82784e+01 6.83108e+01 -9.09817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43688e+04 -1.50683e+04 -1.25131e+05 3.14665e+04 -9.36642e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 2.07181e+01 1.87644e-04 DD step 4544999 load imb.: force 18.5% Step Time Lambda 4545000 90900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07921e+03 1.19796e+04 4.00016e+01 6.09645e+01 -9.13545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42363e+04 -1.51199e+04 -1.25551e+05 3.13390e+04 -9.42119e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 8.01493e+01 2.05039e-04 DD step 4545499 load imb.: force 20.9% Step Time Lambda 4545500 90910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09665e+03 1.22940e+04 4.04718e+01 5.17042e+01 -9.11677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49870e+04 -1.54244e+04 -1.26096e+05 3.10893e+04 -9.50070e+04 Temperature Pressure (bar) Constr. rmsd 2.97384e+02 -3.55099e+01 2.00721e-04 DD step 4545999 load imb.: force 20.0% Step Time Lambda 4546000 90920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26884e+03 1.20388e+04 5.51639e+01 6.53165e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47875e+04 -1.52869e+04 -1.25923e+05 3.16909e+04 -9.42319e+04 Temperature Pressure (bar) Constr. rmsd 3.03139e+02 1.66259e+01 1.97153e-04 DD step 4546499 load imb.: force 22.3% Step Time Lambda 4546500 90930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15049e+03 1.23389e+04 3.71124e+01 7.24977e+01 -9.09276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53283e+04 -1.53439e+04 -1.26001e+05 3.14320e+04 -9.45687e+04 Temperature Pressure (bar) Constr. rmsd 3.00663e+02 -1.44061e+01 1.91736e-04 DD step 4546999 load imb.: force 19.8% Step Time Lambda 4547000 90940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95181e+03 1.23430e+04 2.07313e+01 8.67158e+01 -9.06642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53605e+04 -1.53610e+04 -1.25983e+05 3.20714e+04 -9.39119e+04 Temperature Pressure (bar) Constr. rmsd 3.06779e+02 5.85391e+01 1.95662e-04 DD step 4547499 load imb.: force 18.7% Step Time Lambda 4547500 90950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04744e+03 1.24207e+04 3.42524e+01 4.54850e+01 -9.09713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53054e+04 -1.53982e+04 -1.26127e+05 3.11263e+04 -9.50006e+04 Temperature Pressure (bar) Constr. rmsd 2.97739e+02 -8.08541e+01 1.87184e-04 DD step 4547999 load imb.: force 18.4% Step Time Lambda 4548000 90960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21570e+03 1.21194e+04 2.08643e+01 8.80959e+01 -9.11058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43466e+04 -1.52411e+04 -1.25249e+05 3.14236e+04 -9.38258e+04 Temperature Pressure (bar) Constr. rmsd 3.00583e+02 -7.27317e+01 1.92598e-04 DD step 4548499 load imb.: force 18.8% Step Time Lambda 4548500 90970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14028e+03 1.21795e+04 4.91238e+01 5.54437e+01 -9.08119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46497e+04 -1.51943e+04 -1.25232e+05 3.15240e+04 -9.37075e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 9.74892e+01 2.05809e-04 DD step 4548999 load imb.: force 24.5% Step Time Lambda 4549000 90980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04840e+03 1.23136e+04 3.79151e+01 5.71784e+01 -9.03132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49258e+04 -1.53162e+04 -1.25098e+05 3.18313e+04 -9.32668e+04 Temperature Pressure (bar) Constr. rmsd 3.04482e+02 7.37346e+01 2.09474e-04 DD step 4549499 load imb.: force 17.4% Step Time Lambda 4549500 90990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95302e+03 1.23732e+04 4.84017e+01 6.16738e+01 -9.13540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48996e+04 -1.52667e+04 -1.26084e+05 3.12352e+04 -9.48489e+04 Temperature Pressure (bar) Constr. rmsd 2.98780e+02 -1.39536e+01 1.96107e-04 DD step 4549999 load imb.: force 19.0% Step Time Lambda 4550000 91000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03518e+03 1.23208e+04 2.25054e+01 5.38269e+01 -9.10229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45198e+04 -1.53077e+04 -1.25418e+05 3.14023e+04 -9.40158e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 -2.71830e+01 2.05136e-04 DD step 4550499 load imb.: force 19.5% Step Time Lambda 4550500 91010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32679e+03 1.25408e+04 3.19146e+01 5.95245e+01 -9.09568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56850e+04 -1.54807e+04 -1.26164e+05 3.16769e+04 -9.44867e+04 Temperature Pressure (bar) Constr. rmsd 3.03005e+02 6.13199e+01 2.00365e-04 DD step 4550999 load imb.: force 18.7% Step Time Lambda 4551000 91020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07299e+03 1.21589e+04 4.55406e+01 6.62820e+01 -9.11809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46448e+04 -1.52713e+04 -1.25753e+05 3.10299e+04 -9.47233e+04 Temperature Pressure (bar) Constr. rmsd 2.96816e+02 -4.78629e+01 1.95803e-04 DD step 4551499 load imb.: force 22.1% Step Time Lambda 4551500 91030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11671e+03 1.22564e+04 3.54402e+01 4.32574e+01 -9.11936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50611e+04 -1.52848e+04 -1.26088e+05 3.18282e+04 -9.42596e+04 Temperature Pressure (bar) Constr. rmsd 3.04452e+02 2.15077e+01 2.04291e-04 DD step 4551999 load imb.: force 20.9% Step Time Lambda 4552000 91040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93842e+03 1.23309e+04 2.62762e+01 5.01591e+01 -9.16079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45239e+04 -1.52197e+04 -1.26006e+05 3.14738e+04 -9.45321e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 -8.34458e+01 1.90915e-04 DD step 4552499 load imb.: force 20.1% Step Time Lambda 4552500 91050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97171e+03 1.22274e+04 3.43958e+01 6.98114e+01 -9.12999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46296e+04 -1.53284e+04 -1.25955e+05 3.17316e+04 -9.42230e+04 Temperature Pressure (bar) Constr. rmsd 3.03528e+02 -9.47259e+00 2.07188e-04 DD step 4552999 load imb.: force 18.6% Step Time Lambda 4553000 91060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06311e+03 1.22536e+04 3.34353e+01 5.93949e+01 -9.10849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48769e+04 -1.53025e+04 -1.25855e+05 3.13907e+04 -9.44640e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 -9.22207e+01 1.94509e-04 DD step 4553499 load imb.: force 19.7% Step Time Lambda 4553500 91070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22029e+03 1.22218e+04 3.48364e+01 4.63823e+01 -9.14334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47143e+04 -1.54389e+04 -1.26063e+05 3.13658e+04 -9.46975e+04 Temperature Pressure (bar) Constr. rmsd 3.00029e+02 3.06492e+00 1.88020e-04 DD step 4553999 load imb.: force 21.9% Step Time Lambda 4554000 91080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93401e+03 1.22467e+04 3.99056e+01 4.99925e+01 -9.09297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46350e+04 -1.51702e+04 -1.25464e+05 3.14388e+04 -9.40255e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 5.19569e+01 1.94380e-04 DD step 4554499 load imb.: force 19.2% Step Time Lambda 4554500 91090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98401e+03 1.22967e+04 2.20453e+01 5.80317e+01 -9.06110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45824e+04 -1.52050e+04 -1.25038e+05 3.15805e+04 -9.34571e+04 Temperature Pressure (bar) Constr. rmsd 3.02083e+02 6.39083e+00 2.01034e-04 DD step 4554999 load imb.: force 23.5% Step Time Lambda 4555000 91100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00114e+03 1.22994e+04 4.12031e+01 5.15783e+01 -9.12640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50237e+04 -1.52976e+04 -1.26192e+05 3.12848e+04 -9.49071e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 8.76925e+01 1.93804e-04 DD step 4555499 load imb.: force 20.1% Step Time Lambda 4555500 91110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02907e+03 1.22421e+04 2.81151e+01 7.07907e+01 -9.12571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52200e+04 -1.52393e+04 -1.26346e+05 3.12688e+04 -9.50776e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 -5.68212e+01 1.91282e-04 DD step 4555999 load imb.: force 22.6% Step Time Lambda 4556000 91120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87355e+03 1.20288e+04 2.38793e+01 7.08443e+01 -9.09412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45366e+04 -1.50558e+04 -1.25537e+05 3.15413e+04 -9.39952e+04 Temperature Pressure (bar) Constr. rmsd 3.01708e+02 -5.23232e+01 1.95031e-04 DD step 4556499 load imb.: force 17.0% Step Time Lambda 4556500 91130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13287e+03 1.21205e+04 3.50856e+01 3.53063e+01 -9.13564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45015e+04 -1.51928e+04 -1.25727e+05 3.11332e+04 -9.45938e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 1.42167e+01 2.02087e-04 DD step 4556999 load imb.: force 18.9% Step Time Lambda 4557000 91140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03164e+03 1.22330e+04 2.96896e+01 4.96391e+01 -9.12190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48325e+04 -1.52564e+04 -1.25964e+05 3.11106e+04 -9.48533e+04 Temperature Pressure (bar) Constr. rmsd 2.97588e+02 -1.95178e+01 1.92660e-04 DD step 4557499 load imb.: force 20.9% Step Time Lambda 4557500 91150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99615e+03 1.23019e+04 2.45418e+01 5.37940e+01 -9.10759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46490e+04 -1.51707e+04 -1.25519e+05 3.12351e+04 -9.42840e+04 Temperature Pressure (bar) Constr. rmsd 2.98779e+02 -5.56083e+00 1.95141e-04 DD step 4557999 load imb.: force 22.0% Step Time Lambda 4558000 91160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02395e+03 1.22051e+04 3.23394e+01 6.86597e+01 -9.12546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49207e+04 -1.51945e+04 -1.26040e+05 3.16889e+04 -9.43508e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 5.54549e+01 1.88242e-04 DD step 4558499 load imb.: force 21.7% Step Time Lambda 4558500 91170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04650e+03 1.21761e+04 2.13405e+01 8.00275e+01 -9.09392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53591e+04 -1.53157e+04 -1.26290e+05 3.12886e+04 -9.50014e+04 Temperature Pressure (bar) Constr. rmsd 2.99291e+02 -9.19157e+01 1.89218e-04 DD step 4558999 load imb.: force 20.2% Step Time Lambda 4559000 91180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94002e+03 1.23810e+04 2.81599e+01 6.54365e+01 -9.10455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53173e+04 -1.53866e+04 -1.26335e+05 3.15769e+04 -9.47578e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 2.85167e+01 1.95431e-04 DD step 4559499 load imb.: force 20.2% Step Time Lambda 4559500 91190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03954e+03 1.25010e+04 4.68258e+01 7.04843e+01 -9.08535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51925e+04 -1.53147e+04 -1.25703e+05 3.11947e+04 -9.45081e+04 Temperature Pressure (bar) Constr. rmsd 2.98393e+02 6.38647e+01 1.98110e-04 DD step 4559999 load imb.: force 18.8% Step Time Lambda 4560000 91200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15649e+03 1.21665e+04 2.52261e+01 6.41919e+01 -9.14541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42782e+04 -1.52221e+04 -1.25542e+05 3.10508e+04 -9.44912e+04 Temperature Pressure (bar) Constr. rmsd 2.97016e+02 9.50154e+01 1.90593e-04 DD step 4560499 load imb.: force 19.0% Step Time Lambda 4560500 91210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94510e+03 1.22326e+04 2.83864e+01 7.70526e+01 -9.14726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46329e+04 -1.51232e+04 -1.25946e+05 3.19560e+04 -9.39896e+04 Temperature Pressure (bar) Constr. rmsd 3.05675e+02 1.93437e+01 2.03649e-04 DD step 4560999 load imb.: force 19.2% Step Time Lambda 4561000 91220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01876e+03 1.20428e+04 1.93088e+01 6.91291e+01 -9.10435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43503e+04 -1.50780e+04 -1.25322e+05 3.15437e+04 -9.37781e+04 Temperature Pressure (bar) Constr. rmsd 3.01731e+02 5.90214e+00 2.00469e-04 DD step 4561499 load imb.: force 19.4% Step Time Lambda 4561500 91230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95126e+03 1.22069e+04 2.97667e+01 5.75916e+01 -9.07449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45707e+04 -1.51421e+04 -1.25212e+05 3.13503e+04 -9.38619e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 9.27805e+00 1.96471e-04 DD step 4561999 load imb.: force 19.2% Step Time Lambda 4562000 91240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03962e+03 1.21933e+04 2.82749e+01 3.58106e+01 -9.12925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45481e+04 -1.52066e+04 -1.25750e+05 3.12502e+04 -9.45001e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 4.16103e+01 1.92432e-04 DD step 4562499 load imb.: force 19.6% Step Time Lambda 4562500 91250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05555e+03 1.21644e+04 3.82447e+01 6.72378e+01 -9.14667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44259e+04 -1.52725e+04 -1.25840e+05 3.13435e+04 -9.44963e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 4.35190e+01 1.96377e-04 DD step 4562999 load imb.: force 18.4% Step Time Lambda 4563000 91260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05591e+03 1.20929e+04 2.43226e+01 5.26141e+01 -9.13068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47370e+04 -1.52159e+04 -1.26034e+05 3.12483e+04 -9.47857e+04 Temperature Pressure (bar) Constr. rmsd 2.98905e+02 3.44376e+01 2.01131e-04 DD step 4563499 load imb.: force 21.6% Step Time Lambda 4563500 91270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16364e+03 1.21990e+04 2.93466e+01 5.03159e+01 -9.17750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42712e+04 -1.53308e+04 -1.25935e+05 3.14334e+04 -9.45013e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 4.32531e+00 1.97949e-04 DD step 4563999 load imb.: force 23.4% Step Time Lambda 4564000 91280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13665e+03 1.23274e+04 2.72980e+01 6.22353e+01 -9.12847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49223e+04 -1.52950e+04 -1.25948e+05 3.14659e+04 -9.44826e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 -4.84854e+01 1.85348e-04 DD step 4564499 load imb.: force 19.4% Step Time Lambda 4564500 91290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19910e+03 1.20198e+04 4.35243e+01 8.81859e+01 -9.10671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44182e+04 -1.52027e+04 -1.25337e+05 3.12027e+04 -9.41347e+04 Temperature Pressure (bar) Constr. rmsd 2.98469e+02 7.85883e+01 1.89256e-04 DD step 4564999 load imb.: force 20.4% Step Time Lambda 4565000 91300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95363e+03 1.22766e+04 2.44598e+01 3.52003e+01 -9.14627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49489e+04 -1.52687e+04 -1.26390e+05 3.12358e+04 -9.51546e+04 Temperature Pressure (bar) Constr. rmsd 2.98786e+02 -2.83025e+01 1.91541e-04 DD step 4565499 load imb.: force 21.0% Step Time Lambda 4565500 91310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93469e+03 1.21032e+04 3.14513e+01 7.28408e+01 -9.16888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43975e+04 -1.52034e+04 -1.26148e+05 3.09803e+04 -9.51673e+04 Temperature Pressure (bar) Constr. rmsd 2.96341e+02 -1.15348e+01 1.86820e-04 DD step 4565999 load imb.: force 17.4% Step Time Lambda 4566000 91320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12052e+03 1.23961e+04 3.09216e+01 4.34405e+01 -9.06501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55514e+04 -1.54698e+04 -1.26080e+05 3.15733e+04 -9.45070e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 4.20976e+01 2.00170e-04 DD step 4566499 load imb.: force 16.9% Step Time Lambda 4566500 91330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31076e+03 1.21189e+04 2.61625e+01 4.14160e+01 -9.11859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46163e+04 -1.52099e+04 -1.25515e+05 3.09636e+04 -9.45512e+04 Temperature Pressure (bar) Constr. rmsd 2.96182e+02 2.08988e+01 1.94883e-04 DD step 4566999 load imb.: force 21.9% Step Time Lambda 4567000 91340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12282e+03 1.20591e+04 4.58081e+01 5.87517e+01 -9.16318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49874e+04 -1.52859e+04 -1.26619e+05 3.15936e+04 -9.50249e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 -9.54796e+01 1.93510e-04 DD step 4567499 load imb.: force 20.2% Step Time Lambda 4567500 91350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04692e+03 1.23085e+04 4.65803e+01 5.37674e+01 -9.11961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51132e+04 -1.51843e+04 -1.26038e+05 3.14876e+04 -9.45502e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 1.28099e+02 1.98712e-04 DD step 4567999 load imb.: force 21.9% Step Time Lambda 4568000 91360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09043e+03 1.22351e+04 2.37009e+01 6.46217e+01 -9.09100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51361e+04 -1.53509e+04 -1.25983e+05 3.10774e+04 -9.49057e+04 Temperature Pressure (bar) Constr. rmsd 2.97271e+02 -4.90864e+00 1.88425e-04 DD step 4568499 load imb.: force 19.4% Step Time Lambda 4568500 91370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08864e+03 1.23120e+04 4.15839e+01 6.29097e+01 -9.08798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46657e+04 -1.53042e+04 -1.25345e+05 3.19671e+04 -9.33775e+04 Temperature Pressure (bar) Constr. rmsd 3.05781e+02 5.68443e+01 2.03675e-04 DD step 4568999 load imb.: force 19.2% Step Time Lambda 4569000 91380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98595e+03 1.22356e+04 3.31816e+01 7.43740e+01 -9.16307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48518e+04 -1.52930e+04 -1.26446e+05 3.16659e+04 -9.47804e+04 Temperature Pressure (bar) Constr. rmsd 3.02900e+02 -7.63771e+00 1.92491e-04 DD step 4569499 load imb.: force 21.0% Step Time Lambda 4569500 91390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96972e+03 1.20865e+04 3.46167e+01 5.30887e+01 -9.10146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39784e+04 -1.51480e+04 -1.24997e+05 3.14516e+04 -9.35455e+04 Temperature Pressure (bar) Constr. rmsd 3.00850e+02 -6.71837e-01 1.97684e-04 DD step 4569999 load imb.: force 18.7% Step Time Lambda 4570000 91400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13322e+03 1.20647e+04 4.21503e+01 5.34733e+01 -9.12058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48588e+04 -1.52877e+04 -1.26059e+05 3.22143e+04 -9.38445e+04 Temperature Pressure (bar) Constr. rmsd 3.08145e+02 9.83632e-01 2.07490e-04 DD step 4570499 load imb.: force 15.7% Step Time Lambda 4570500 91410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19174e+03 1.21229e+04 3.34698e+01 6.51374e+01 -9.08760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53489e+04 -1.52889e+04 -1.26101e+05 3.15868e+04 -9.45138e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 1.17973e+01 1.91780e-04 DD step 4570999 load imb.: force 20.7% Step Time Lambda 4571000 91420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10782e+03 1.22933e+04 4.48761e+01 5.89848e+01 -9.12089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49150e+04 -1.52930e+04 -1.25912e+05 3.15387e+04 -9.43733e+04 Temperature Pressure (bar) Constr. rmsd 3.01683e+02 1.11500e+01 1.95317e-04 DD step 4571499 load imb.: force 17.8% Step Time Lambda 4571500 91430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10110e+03 1.22783e+04 3.16533e+01 5.84610e+01 -9.10822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56723e+04 -1.54666e+04 -1.26752e+05 3.17585e+04 -9.49932e+04 Temperature Pressure (bar) Constr. rmsd 3.03785e+02 -4.58245e+00 1.98292e-04 DD step 4571999 load imb.: force 20.3% Step Time Lambda 4572000 91440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09217e+03 1.22949e+04 5.44402e+01 5.59185e+01 -9.07571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50031e+04 -1.51786e+04 -1.25441e+05 3.14910e+04 -9.39503e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 -4.30388e+01 1.88908e-04 DD step 4572499 load imb.: force 18.5% Step Time Lambda 4572500 91450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27137e+03 1.22353e+04 3.19695e+01 6.01632e+01 -9.10276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51558e+04 -1.54119e+04 -1.25997e+05 3.08944e+04 -9.51021e+04 Temperature Pressure (bar) Constr. rmsd 2.95520e+02 -4.37691e+01 2.02284e-04 DD step 4572999 load imb.: force 19.7% Step Time Lambda 4573000 91460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21232e+03 1.22976e+04 3.20396e+01 7.03165e+01 -9.09496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47803e+04 -1.52916e+04 -1.25409e+05 3.10767e+04 -9.43326e+04 Temperature Pressure (bar) Constr. rmsd 2.97264e+02 -2.50708e+01 1.91821e-04 DD step 4573499 load imb.: force 23.2% Step Time Lambda 4573500 91470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03732e+03 1.21472e+04 3.13027e+01 8.24251e+01 -9.14802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47601e+04 -1.51318e+04 -1.26074e+05 3.13537e+04 -9.47202e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 -2.45433e+01 1.92695e-04 DD step 4573999 load imb.: force 21.0% Step Time Lambda 4574000 91480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85541e+03 1.21022e+04 3.08535e+01 5.43001e+01 -9.15048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45697e+04 -1.51061e+04 -1.26138e+05 3.11367e+04 -9.50012e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 -2.59053e+01 1.91376e-04 DD step 4574499 load imb.: force 18.8% Step Time Lambda 4574500 91490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05608e+03 1.22641e+04 3.01953e+01 5.38410e+01 -9.13490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52154e+04 -1.51458e+04 -1.26306e+05 3.17384e+04 -9.45676e+04 Temperature Pressure (bar) Constr. rmsd 3.03593e+02 2.19030e+01 1.96076e-04 DD step 4574999 load imb.: force 21.4% Step Time Lambda 4575000 91500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17141e+03 1.22862e+04 3.52107e+01 5.48007e+01 -9.04902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48072e+04 -1.53929e+04 -1.25143e+05 3.11204e+04 -9.40223e+04 Temperature Pressure (bar) Constr. rmsd 2.97681e+02 -2.07547e+01 1.94237e-04 DD step 4575499 load imb.: force 20.8% Step Time Lambda 4575500 91510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09056e+03 1.22036e+04 3.31019e+01 6.06209e+01 -9.16172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49561e+04 -1.52300e+04 -1.26415e+05 3.14415e+04 -9.49739e+04 Temperature Pressure (bar) Constr. rmsd 3.00753e+02 -3.27045e+01 1.99653e-04 DD step 4575999 load imb.: force 23.4% Step Time Lambda 4576000 91520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91606e+03 1.22556e+04 3.51118e+01 6.75434e+01 -9.13778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46606e+04 -1.51566e+04 -1.25921e+05 3.09595e+04 -9.49612e+04 Temperature Pressure (bar) Constr. rmsd 2.96143e+02 1.72985e+00 2.06658e-04 DD step 4576499 load imb.: force 19.9% Step Time Lambda 4576500 91530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07809e+03 1.20393e+04 4.06441e+01 7.37237e+01 -9.07178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41826e+04 -1.51483e+04 -1.24817e+05 3.18069e+04 -9.30101e+04 Temperature Pressure (bar) Constr. rmsd 3.04249e+02 -2.95549e+01 1.88525e-04 DD step 4576999 load imb.: force 20.3% Step Time Lambda 4577000 91540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96627e+03 1.21154e+04 1.82323e+01 6.66498e+01 -9.08529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46268e+04 -1.50898e+04 -1.25403e+05 3.12395e+04 -9.41635e+04 Temperature Pressure (bar) Constr. rmsd 2.98821e+02 9.23541e+00 1.90168e-04 DD step 4577499 load imb.: force 23.9% Step Time Lambda 4577500 91550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88719e+03 1.25026e+04 4.64069e+01 7.34343e+01 -9.06616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51366e+04 -1.51907e+04 -1.25479e+05 3.14696e+04 -9.40096e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 3.33226e+01 1.99046e-04 DD step 4577999 load imb.: force 18.7% Step Time Lambda 4578000 91560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19073e+03 1.21632e+04 2.42346e+01 6.99143e+01 -9.08557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45711e+04 -1.52572e+04 -1.25236e+05 3.14166e+04 -9.38192e+04 Temperature Pressure (bar) Constr. rmsd 3.00515e+02 -9.15951e+01 2.07589e-04 DD step 4578499 load imb.: force 21.0% Step Time Lambda 4578500 91570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92412e+03 1.20437e+04 2.26778e+01 6.21373e+01 -9.11555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44846e+04 -1.50540e+04 -1.25641e+05 3.12164e+04 -9.44250e+04 Temperature Pressure (bar) Constr. rmsd 2.98600e+02 -6.11751e+01 1.86796e-04 DD step 4578999 load imb.: force 26.0% Step Time Lambda 4579000 91580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02903e+03 1.22577e+04 4.70418e+01 6.53234e+01 -9.13864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48453e+04 -1.51294e+04 -1.25962e+05 3.16510e+04 -9.43110e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 6.67802e+01 1.90355e-04 DD step 4579499 load imb.: force 23.5% Step Time Lambda 4579500 91590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04038e+03 1.23661e+04 2.04693e+01 4.17099e+01 -9.08517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56123e+04 -1.54216e+04 -1.26417e+05 3.13213e+04 -9.50956e+04 Temperature Pressure (bar) Constr. rmsd 2.99604e+02 8.17556e+01 2.03905e-04 DD step 4579999 load imb.: force 18.3% Step Time Lambda 4580000 91600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03248e+03 1.23260e+04 5.02730e+01 5.81488e+01 -9.06568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48890e+04 -1.51673e+04 -1.25246e+05 3.13203e+04 -9.39259e+04 Temperature Pressure (bar) Constr. rmsd 2.99594e+02 -8.84876e-01 2.00663e-04 DD step 4580499 load imb.: force 22.7% Step Time Lambda 4580500 91610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92400e+03 1.23171e+04 3.38930e+01 6.03209e+01 -9.11977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46849e+04 -1.52881e+04 -1.25835e+05 3.13192e+04 -9.45162e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 -9.47625e+01 1.96349e-04 DD step 4580999 load imb.: force 21.8% Step Time Lambda 4581000 91620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92046e+03 1.23225e+04 2.07540e+01 6.46129e+01 -9.12252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45597e+04 -1.52001e+04 -1.25657e+05 3.18013e+04 -9.38554e+04 Temperature Pressure (bar) Constr. rmsd 3.04195e+02 -1.68659e+02 1.89464e-04 DD step 4581499 load imb.: force 19.6% Step Time Lambda 4581500 91630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12498e+03 1.22305e+04 1.94626e+01 3.72507e+01 -9.10910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46287e+04 -1.51732e+04 -1.25481e+05 3.16384e+04 -9.38423e+04 Temperature Pressure (bar) Constr. rmsd 3.02637e+02 4.69936e+01 1.93260e-04 DD step 4581999 load imb.: force 25.5% Step Time Lambda 4582000 91640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05683e+03 1.20652e+04 2.64649e+01 5.97767e+01 -9.15375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48105e+04 -1.52520e+04 -1.26392e+05 3.14052e+04 -9.49865e+04 Temperature Pressure (bar) Constr. rmsd 3.00407e+02 -4.32556e+01 2.02822e-04 DD step 4582499 load imb.: force 17.4% Step Time Lambda 4582500 91650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10305e+03 1.19959e+04 4.68809e+01 6.36657e+01 -9.15395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42620e+04 -1.50487e+04 -1.25641e+05 3.11684e+04 -9.44722e+04 Temperature Pressure (bar) Constr. rmsd 2.98141e+02 -5.42708e+01 1.81863e-04 DD step 4582999 load imb.: force 20.5% Step Time Lambda 4583000 91660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19752e+03 1.20640e+04 4.13680e+01 4.77618e+01 -9.10204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46694e+04 -1.52236e+04 -1.25563e+05 3.10632e+04 -9.44995e+04 Temperature Pressure (bar) Constr. rmsd 2.97134e+02 3.42002e+01 2.00452e-04 DD step 4583499 load imb.: force 19.7% Step Time Lambda 4583500 91670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98320e+03 1.22479e+04 3.98564e+01 9.34314e+01 -9.12179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50354e+04 -1.52197e+04 -1.26109e+05 3.16877e+04 -9.44210e+04 Temperature Pressure (bar) Constr. rmsd 3.03108e+02 6.72005e+00 1.94474e-04 DD step 4583999 load imb.: force 19.4% Step Time Lambda 4584000 91680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99371e+03 1.24441e+04 1.76487e+01 6.12803e+01 -9.10451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56571e+04 -1.53230e+04 -1.26508e+05 3.17426e+04 -9.47659e+04 Temperature Pressure (bar) Constr. rmsd 3.03634e+02 4.15549e+01 1.92805e-04 DD step 4584499 load imb.: force 23.7% Step Time Lambda 4584500 91690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11497e+03 1.24214e+04 3.60067e+01 5.43360e+01 -9.13065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53469e+04 -1.53930e+04 -1.26420e+05 3.13202e+04 -9.50996e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 1.48636e+01 2.03572e-04 DD step 4584999 load imb.: force 20.0% Step Time Lambda 4585000 91700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18015e+03 1.23872e+04 3.06690e+01 4.82164e+01 -9.13244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50911e+04 -1.53775e+04 -1.26147e+05 3.13662e+04 -9.47806e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 1.02181e+02 2.02367e-04 DD step 4585499 load imb.: force 17.2% Step Time Lambda 4585500 91710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25299e+03 1.22108e+04 3.91857e+01 6.63268e+01 -9.12547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47854e+04 -1.53752e+04 -1.25846e+05 3.10056e+04 -9.48405e+04 Temperature Pressure (bar) Constr. rmsd 2.96583e+02 3.04506e+01 1.85246e-04 DD step 4585999 load imb.: force 21.5% Step Time Lambda 4586000 91720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28596e+03 1.23258e+04 3.70905e+01 6.36704e+01 -9.11849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50724e+04 -1.53077e+04 -1.25852e+05 3.16413e+04 -9.42111e+04 Temperature Pressure (bar) Constr. rmsd 3.02664e+02 -7.89667e-01 2.03188e-04 DD step 4586499 load imb.: force 18.9% Step Time Lambda 4586500 91730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21237e+03 1.22135e+04 2.80979e+01 5.60687e+01 -9.08751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46022e+04 -1.52866e+04 -1.25254e+05 3.14352e+04 -9.38188e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 -1.42713e+00 2.03456e-04 DD step 4586999 load imb.: force 19.3% Step Time Lambda 4587000 91740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08030e+03 1.20954e+04 2.66869e+01 9.14209e+01 -9.04971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50656e+04 -1.51185e+04 -1.25387e+05 3.19261e+04 -9.34613e+04 Temperature Pressure (bar) Constr. rmsd 3.05388e+02 1.95113e+00 1.95906e-04 DD step 4587499 load imb.: force 18.7% Step Time Lambda 4587500 91750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98270e+03 1.23911e+04 3.52495e+01 4.15548e+01 -9.05708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54192e+04 -1.53067e+04 -1.25846e+05 3.13882e+04 -9.44579e+04 Temperature Pressure (bar) Constr. rmsd 3.00243e+02 -1.20693e+01 2.09256e-04 DD step 4587999 load imb.: force 22.6% Step Time Lambda 4588000 91760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09661e+03 1.23982e+04 3.18571e+01 7.25959e+01 -9.12052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49339e+04 -1.53292e+04 -1.25869e+05 3.07270e+04 -9.51421e+04 Temperature Pressure (bar) Constr. rmsd 2.93919e+02 -1.08680e+02 1.98650e-04 DD step 4588499 load imb.: force 16.1% Step Time Lambda 4588500 91770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95237e+03 1.22762e+04 2.29120e+01 4.16452e+01 -9.16124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48369e+04 -1.52274e+04 -1.26384e+05 3.14461e+04 -9.49375e+04 Temperature Pressure (bar) Constr. rmsd 3.00797e+02 -6.27577e+01 1.94879e-04 DD step 4588999 load imb.: force 17.4% Step Time Lambda 4589000 91780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16968e+03 1.23988e+04 3.35506e+01 4.10690e+01 -9.13857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50617e+04 -1.52977e+04 -1.26102e+05 3.14413e+04 -9.46607e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 8.20398e+01 1.92757e-04 DD step 4589499 load imb.: force 18.6% Step Time Lambda 4589500 91790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11451e+03 1.22587e+04 4.28152e+01 5.01133e+01 -9.13474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46331e+04 -1.51704e+04 -1.25685e+05 3.15393e+04 -9.41454e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 -8.26460e+00 1.92025e-04 DD step 4589999 load imb.: force 17.8% Step Time Lambda 4590000 91800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97939e+03 1.22679e+04 3.75529e+01 3.71789e+01 -9.16401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41738e+04 -1.51762e+04 -1.25668e+05 3.12764e+04 -9.43917e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 -8.17138e+01 2.02799e-04 DD step 4590499 load imb.: force 19.0% Step Time Lambda 4590500 91810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15830e+03 1.22667e+04 3.73352e+01 6.54734e+01 -9.16322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47698e+04 -1.52460e+04 -1.26120e+05 3.15488e+04 -9.45713e+04 Temperature Pressure (bar) Constr. rmsd 3.01780e+02 -7.53551e+01 2.03231e-04 DD step 4590999 load imb.: force 18.6% Step Time Lambda 4591000 91820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83364e+03 1.20440e+04 3.89105e+01 5.35193e+01 -9.09869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48038e+04 -1.52606e+04 -1.26081e+05 3.09931e+04 -9.50881e+04 Temperature Pressure (bar) Constr. rmsd 2.96464e+02 2.03814e+01 1.84099e-04 DD step 4591499 load imb.: force 20.2% Step Time Lambda 4591500 91830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92723e+03 1.21613e+04 2.79389e+01 5.65408e+01 -9.17024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44746e+04 -1.51486e+04 -1.26153e+05 3.16541e+04 -9.44984e+04 Temperature Pressure (bar) Constr. rmsd 3.02787e+02 -8.52011e+01 1.93221e-04 DD step 4591999 load imb.: force 20.1% Step Time Lambda 4592000 91840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05858e+03 1.24406e+04 4.76471e+01 4.04241e+01 -9.07794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53280e+04 -1.53731e+04 -1.25893e+05 3.11529e+04 -9.47404e+04 Temperature Pressure (bar) Constr. rmsd 2.97992e+02 -4.37269e+01 1.93752e-04 DD step 4592499 load imb.: force 22.1% Step Time Lambda 4592500 91850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91763e+03 1.23828e+04 2.91097e+01 5.32627e+01 -9.08000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50868e+04 -1.53588e+04 -1.25863e+05 3.13214e+04 -9.45413e+04 Temperature Pressure (bar) Constr. rmsd 2.99604e+02 -8.51044e-01 2.09502e-04 DD step 4592999 load imb.: force 19.0% Step Time Lambda 4593000 91860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04047e+03 1.23642e+04 3.13204e+01 4.85161e+01 -9.15919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50276e+04 -1.53230e+04 -1.26458e+05 3.16768e+04 -9.47811e+04 Temperature Pressure (bar) Constr. rmsd 3.03004e+02 -5.81101e+01 2.09576e-04 DD step 4593499 load imb.: force 21.8% Step Time Lambda 4593500 91870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07642e+03 1.21501e+04 4.64015e+01 8.32982e+01 -9.14688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45781e+04 -1.52388e+04 -1.25929e+05 3.14420e+04 -9.44875e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 5.07670e+01 1.88974e-04 DD step 4593999 load imb.: force 18.7% Step Time Lambda 4594000 91880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14203e+03 1.22365e+04 3.58329e+01 6.04278e+01 -9.16184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46526e+04 -1.52895e+04 -1.26086e+05 3.11614e+04 -9.49244e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 9.42825e+01 1.96509e-04 DD step 4594499 load imb.: force 17.4% Step Time Lambda 4594500 91890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98235e+03 1.24794e+04 2.16988e+01 6.39579e+01 -9.14369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52252e+04 -1.53915e+04 -1.26506e+05 3.11552e+04 -9.53509e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 -2.36398e+01 2.01577e-04 DD step 4594999 load imb.: force 24.0% Step Time Lambda 4595000 91900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19836e+03 1.20183e+04 4.54529e+01 6.01445e+01 -9.13298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41150e+04 -1.51226e+04 -1.25245e+05 3.08700e+04 -9.43752e+04 Temperature Pressure (bar) Constr. rmsd 2.95287e+02 -4.92394e+00 1.92761e-04 DD step 4595499 load imb.: force 20.3% Step Time Lambda 4595500 91910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12247e+03 1.21173e+04 4.65808e+01 4.72037e+01 -9.12616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46111e+04 -1.52627e+04 -1.25802e+05 3.14176e+04 -9.43842e+04 Temperature Pressure (bar) Constr. rmsd 3.00525e+02 -1.64621e+00 1.95024e-04 DD step 4595999 load imb.: force 18.3% Step Time Lambda 4596000 91920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91317e+03 1.23377e+04 2.40298e+01 6.01317e+01 -9.14810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48503e+04 -1.51871e+04 -1.26183e+05 3.12098e+04 -9.49737e+04 Temperature Pressure (bar) Constr. rmsd 2.98537e+02 1.35605e+01 2.03675e-04 DD step 4596499 load imb.: force 18.5% Step Time Lambda 4596500 91930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05277e+03 1.24149e+04 3.44258e+01 5.80396e+01 -9.12099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55096e+04 -1.52844e+04 -1.26444e+05 3.16689e+04 -9.47748e+04 Temperature Pressure (bar) Constr. rmsd 3.02929e+02 6.04810e+01 1.92439e-04 DD step 4596999 load imb.: force 18.8% Step Time Lambda 4597000 91940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90561e+03 1.21283e+04 1.85292e+01 6.57021e+01 -9.14640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43126e+04 -1.51166e+04 -1.25775e+05 3.17802e+04 -9.39949e+04 Temperature Pressure (bar) Constr. rmsd 3.03993e+02 7.83578e+01 2.02763e-04 DD step 4597499 load imb.: force 17.6% Step Time Lambda 4597500 91950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09976e+03 1.25193e+04 3.39890e+01 4.64826e+01 -9.13695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50885e+04 -1.54097e+04 -1.26168e+05 3.11855e+04 -9.49826e+04 Temperature Pressure (bar) Constr. rmsd 2.98304e+02 -1.70555e-02 1.95137e-04 DD step 4597999 load imb.: force 19.7% Step Time Lambda 4598000 91960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05552e+03 1.23721e+04 3.88870e+01 7.96935e+01 -9.08307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57298e+04 -1.53057e+04 -1.26320e+05 3.12567e+04 -9.50633e+04 Temperature Pressure (bar) Constr. rmsd 2.98986e+02 -4.63932e+00 1.87374e-04 DD step 4598499 load imb.: force 18.4% Step Time Lambda 4598500 91970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03337e+03 1.23849e+04 3.56691e+01 4.19265e+01 -9.10548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51025e+04 -1.52247e+04 -1.25886e+05 3.15326e+04 -9.43535e+04 Temperature Pressure (bar) Constr. rmsd 3.01625e+02 -9.42678e+01 2.03201e-04 DD step 4598999 load imb.: force 19.1% Step Time Lambda 4599000 91980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08225e+03 1.22807e+04 2.63365e+01 4.66488e+01 -9.10927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48956e+04 -1.52365e+04 -1.25789e+05 3.13955e+04 -9.43935e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 3.08737e+01 2.04096e-04 DD step 4599499 load imb.: force 19.6% Step Time Lambda 4599500 91990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28697e+03 1.19658e+04 4.85071e+01 5.97876e+01 -9.08066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45428e+04 -1.51780e+04 -1.25166e+05 3.18484e+04 -9.33179e+04 Temperature Pressure (bar) Constr. rmsd 3.04646e+02 3.34273e+01 2.01535e-04 DD step 4599999 load imb.: force 21.1% Step Time Lambda 4600000 92000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29730e+03 1.18057e+04 3.78105e+01 7.31043e+01 -9.13642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45327e+04 -1.50853e+04 -1.25768e+05 3.14413e+04 -9.43270e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 6.74618e+01 1.86638e-04 DD step 4600499 load imb.: force 19.2% Step Time Lambda 4600500 92010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00428e+03 1.22088e+04 3.10496e+01 6.47808e+01 -9.17846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51890e+04 -1.51936e+04 -1.26858e+05 3.14728e+04 -9.53855e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 9.66408e+01 1.91008e-04 DD step 4600999 load imb.: force 19.1% Step Time Lambda 4601000 92020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99110e+03 1.22978e+04 3.36735e+01 5.73207e+01 -9.15164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48409e+04 -1.52356e+04 -1.26213e+05 3.14902e+04 -9.47227e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 1.15129e+01 1.84202e-04 DD step 4601499 load imb.: force 20.7% Step Time Lambda 4601500 92030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99583e+03 1.23640e+04 5.50434e+01 3.67486e+01 -9.16524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48262e+04 -1.53620e+04 -1.26389e+05 3.13066e+04 -9.50824e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 -6.72285e+01 2.08946e-04 DD step 4601999 load imb.: force 22.5% Step Time Lambda 4602000 92040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16203e+03 1.24225e+04 2.30269e+01 5.39545e+01 -9.11426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46776e+04 -1.52965e+04 -1.25455e+05 3.12098e+04 -9.42455e+04 Temperature Pressure (bar) Constr. rmsd 2.98537e+02 -2.78129e+01 1.91563e-04 DD step 4602499 load imb.: force 20.6% Step Time Lambda 4602500 92050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08436e+03 1.21607e+04 4.29147e+01 6.28726e+01 -9.15128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46718e+04 -1.51487e+04 -1.25982e+05 3.15772e+04 -9.44052e+04 Temperature Pressure (bar) Constr. rmsd 3.02052e+02 -1.29634e+01 1.97365e-04 DD step 4602999 load imb.: force 19.4% Step Time Lambda 4603000 92060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02454e+03 1.21907e+04 4.09795e+01 5.13185e+01 -9.08465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45734e+04 -1.51499e+04 -1.25262e+05 3.11665e+04 -9.40958e+04 Temperature Pressure (bar) Constr. rmsd 2.98123e+02 -2.64473e+01 1.91899e-04 DD step 4603499 load imb.: force 21.3% Step Time Lambda 4603500 92070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10841e+03 1.22841e+04 2.96603e+01 8.46058e+01 -9.08742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45464e+04 -1.53207e+04 -1.25235e+05 3.17788e+04 -9.34558e+04 Temperature Pressure (bar) Constr. rmsd 3.03979e+02 -5.78297e+01 1.99616e-04 DD step 4603999 load imb.: force 19.8% Step Time Lambda 4604000 92080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06646e+03 1.23729e+04 4.46550e+01 5.18468e+01 -9.11640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50340e+04 -1.53062e+04 -1.25968e+05 3.16757e+04 -9.42927e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 -1.11973e+01 1.97318e-04 DD step 4604499 load imb.: force 19.7% Step Time Lambda 4604500 92090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96709e+03 1.22403e+04 3.46853e+01 7.27851e+01 -9.07867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47937e+04 -1.51961e+04 -1.25462e+05 3.13743e+04 -9.40873e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 1.79063e+01 1.91974e-04 DD step 4604999 load imb.: force 17.6% Step Time Lambda 4605000 92100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08039e+03 1.22296e+04 2.27275e+01 3.47170e+01 -9.15205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52953e+04 -1.51422e+04 -1.26591e+05 3.13808e+04 -9.52098e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 6.10863e+01 2.00871e-04 DD step 4605499 load imb.: force 20.1% Step Time Lambda 4605500 92110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02944e+03 1.23549e+04 4.28853e+01 6.22907e+01 -9.15566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50089e+04 -1.52223e+04 -1.26298e+05 3.12616e+04 -9.50367e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 1.65673e+01 2.08744e-04 DD step 4605999 load imb.: force 21.0% Step Time Lambda 4606000 92120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98651e+03 1.22396e+04 3.87051e+01 4.92916e+01 -9.10095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50672e+04 -1.52243e+04 -1.25987e+05 3.15423e+04 -9.44445e+04 Temperature Pressure (bar) Constr. rmsd 3.01718e+02 -7.54677e+01 2.02613e-04 DD step 4606499 load imb.: force 22.5% Step Time Lambda 4606500 92130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18504e+03 1.22451e+04 3.06271e+01 6.55861e+01 -9.10558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50194e+04 -1.54263e+04 -1.25975e+05 3.15159e+04 -9.44592e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 1.39382e+02 2.04472e-04 DD step 4606999 load imb.: force 20.9% Step Time Lambda 4607000 92140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97307e+03 1.23766e+04 2.76426e+01 8.00088e+01 -9.11090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51540e+04 -1.53387e+04 -1.26144e+05 3.13853e+04 -9.47590e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 -3.87674e+01 1.99297e-04 DD step 4607499 load imb.: force 21.0% Step Time Lambda 4607500 92150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16239e+03 1.19457e+04 2.06092e+01 6.92749e+01 -9.14749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43010e+04 -1.52234e+04 -1.25801e+05 3.11994e+04 -9.46019e+04 Temperature Pressure (bar) Constr. rmsd 2.98437e+02 -2.53844e+01 1.88793e-04 DD step 4607999 load imb.: force 20.1% Step Time Lambda 4608000 92160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02781e+03 1.20896e+04 3.29290e+01 8.29012e+01 -9.09636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46972e+04 -1.51774e+04 -1.25605e+05 3.13440e+04 -9.42610e+04 Temperature Pressure (bar) Constr. rmsd 2.99821e+02 1.91772e+01 1.97225e-04 DD step 4608499 load imb.: force 17.3% Step Time Lambda 4608500 92170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19344e+03 1.23378e+04 4.05300e+01 5.90186e+01 -9.18052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47936e+04 -1.51855e+04 -1.26154e+05 3.13968e+04 -9.47568e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 1.42589e+02 2.04411e-04 DD step 4608999 load imb.: force 19.2% Step Time Lambda 4609000 92180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14360e+03 1.21542e+04 3.11353e+01 5.78253e+01 -9.10868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46313e+04 -1.51074e+04 -1.25439e+05 3.16277e+04 -9.38110e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 4.92901e+01 1.91610e-04 DD step 4609499 load imb.: force 19.4% Step Time Lambda 4609500 92190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02344e+03 1.23168e+04 5.54126e+01 4.44091e+01 -9.09318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48820e+04 -1.52668e+04 -1.25641e+05 3.11266e+04 -9.45139e+04 Temperature Pressure (bar) Constr. rmsd 2.97741e+02 1.50250e+01 1.97038e-04 DD step 4609999 load imb.: force 22.6% Step Time Lambda 4610000 92200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00008e+03 1.21856e+04 4.35507e+01 5.72561e+01 -9.06566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48528e+04 -1.51303e+04 -1.25353e+05 3.16669e+04 -9.36863e+04 Temperature Pressure (bar) Constr. rmsd 3.02909e+02 1.74995e+01 1.87338e-04 DD step 4610499 load imb.: force 18.7% Step Time Lambda 4610500 92210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94585e+03 1.23940e+04 4.31890e+01 6.25094e+01 -9.13931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50783e+04 -1.52954e+04 -1.26321e+05 3.11046e+04 -9.52167e+04 Temperature Pressure (bar) Constr. rmsd 2.97530e+02 7.25631e+00 1.88242e-04 DD step 4610999 load imb.: force 23.8% Step Time Lambda 4611000 92220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03282e+03 1.22710e+04 3.58494e+01 6.56301e+01 -9.08366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54257e+04 -1.53096e+04 -1.26167e+05 3.13753e+04 -9.47913e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 7.36855e+01 1.95434e-04 DD step 4611499 load imb.: force 19.5% Step Time Lambda 4611500 92230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05170e+03 1.20596e+04 3.89024e+01 5.41545e+01 -9.12229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48234e+04 -1.51590e+04 -1.26001e+05 3.15610e+04 -9.44400e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 1.49401e+02 1.94505e-04 DD step 4611999 load imb.: force 18.7% Step Time Lambda 4612000 92240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08895e+03 1.22707e+04 2.41209e+01 7.36174e+01 -9.13291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50221e+04 -1.52100e+04 -1.26104e+05 3.11428e+04 -9.49611e+04 Temperature Pressure (bar) Constr. rmsd 2.97896e+02 1.75342e+01 1.97470e-04 DD step 4612499 load imb.: force 19.7% Step Time Lambda 4612500 92250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99116e+03 1.22510e+04 3.35926e+01 5.99185e+01 -9.13173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46590e+04 -1.52640e+04 -1.25905e+05 3.09233e+04 -9.49812e+04 Temperature Pressure (bar) Constr. rmsd 2.95797e+02 -6.85696e+01 1.88439e-04 DD step 4612999 load imb.: force 20.6% Step Time Lambda 4613000 92260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07367e+03 1.22451e+04 3.37689e+01 4.57681e+01 -9.14479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48467e+04 -1.52398e+04 -1.26136e+05 3.17709e+04 -9.43651e+04 Temperature Pressure (bar) Constr. rmsd 3.03904e+02 -4.83341e+00 1.96571e-04 DD step 4613499 load imb.: force 19.3% Step Time Lambda 4613500 92270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07305e+03 1.22437e+04 5.72250e+01 6.78152e+01 -9.11712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47243e+04 -1.51896e+04 -1.25643e+05 3.14591e+04 -9.41842e+04 Temperature Pressure (bar) Constr. rmsd 3.00922e+02 -2.82324e+01 1.93668e-04 DD step 4613999 load imb.: force 22.1% Step Time Lambda 4614000 92280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06073e+03 1.23887e+04 2.54981e+01 4.42983e+01 -9.13043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54931e+04 -1.52929e+04 -1.26571e+05 3.15720e+04 -9.49990e+04 Temperature Pressure (bar) Constr. rmsd 3.02001e+02 -8.10812e+01 2.08696e-04 DD step 4614499 load imb.: force 20.4% Step Time Lambda 4614500 92290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00702e+03 1.20586e+04 3.69151e+01 5.02249e+01 -9.09220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51578e+04 -1.52186e+04 -1.26146e+05 3.11865e+04 -9.49592e+04 Temperature Pressure (bar) Constr. rmsd 2.98314e+02 5.92946e+01 2.01731e-04 DD step 4614999 load imb.: force 20.3% Step Time Lambda 4615000 92300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08369e+03 1.24502e+04 4.61180e+01 4.25915e+01 -9.12095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50466e+04 -1.52440e+04 -1.25878e+05 3.22346e+04 -9.36429e+04 Temperature Pressure (bar) Constr. rmsd 3.08340e+02 -6.93281e+01 2.04758e-04 DD step 4615499 load imb.: force 18.9% Step Time Lambda 4615500 92310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15815e+03 1.24873e+04 2.50043e+01 6.53843e+01 -9.06869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52348e+04 -1.54081e+04 -1.25594e+05 3.11413e+04 -9.44526e+04 Temperature Pressure (bar) Constr. rmsd 2.97882e+02 9.09454e+01 1.90958e-04 DD step 4615999 load imb.: force 18.8% Step Time Lambda 4616000 92320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08801e+03 1.23127e+04 5.25237e+01 7.16933e+01 -9.13841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46423e+04 -1.52669e+04 -1.25768e+05 3.09274e+04 -9.48411e+04 Temperature Pressure (bar) Constr. rmsd 2.95835e+02 -5.61346e+01 1.93361e-04 DD step 4616499 load imb.: force 21.2% Step Time Lambda 4616500 92330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20046e+03 1.23920e+04 2.26429e+01 6.48101e+01 -9.13403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46037e+04 -1.53854e+04 -1.25650e+05 3.14122e+04 -9.42374e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 -6.57219e+01 1.96569e-04 DD step 4616999 load imb.: force 19.0% Step Time Lambda 4617000 92340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10458e+03 1.24129e+04 4.62424e+01 6.51574e+01 -9.11802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51865e+04 -1.52415e+04 -1.25979e+05 3.14775e+04 -9.45018e+04 Temperature Pressure (bar) Constr. rmsd 3.01098e+02 7.71923e+00 1.94261e-04 DD step 4617499 load imb.: force 16.8% Step Time Lambda 4617500 92350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95261e+03 1.22618e+04 2.86508e+01 6.06530e+01 -9.08187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49986e+04 -1.52550e+04 -1.25769e+05 3.15863e+04 -9.41823e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 4.50228e+00 1.89193e-04 DD step 4617999 load imb.: force 18.1% Step Time Lambda 4618000 92360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31036e+03 1.22441e+04 3.32824e+01 5.41293e+01 -9.13839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46472e+04 -1.54076e+04 -1.25797e+05 3.12878e+04 -9.45090e+04 Temperature Pressure (bar) Constr. rmsd 2.99283e+02 -2.75104e+01 2.03191e-04 DD step 4618499 load imb.: force 20.6% Step Time Lambda 4618500 92370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17103e+03 1.24105e+04 4.38634e+01 7.11201e+01 -9.15345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47738e+04 -1.53174e+04 -1.25929e+05 3.10344e+04 -9.48949e+04 Temperature Pressure (bar) Constr. rmsd 2.96859e+02 -2.09776e+01 1.94790e-04 DD step 4618999 load imb.: force 21.3% Step Time Lambda 4619000 92380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18681e+03 1.22642e+04 3.27877e+01 6.80651e+01 -9.13103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45837e+04 -1.53956e+04 -1.25738e+05 3.19016e+04 -9.38363e+04 Temperature Pressure (bar) Constr. rmsd 3.05154e+02 3.77976e+01 1.90919e-04 DD step 4619499 load imb.: force 17.9% Step Time Lambda 4619500 92390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40228e+03 1.23207e+04 4.69616e+01 6.07884e+01 -9.14828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50906e+04 -1.53575e+04 -1.26100e+05 3.11896e+04 -9.49107e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 6.65105e+01 1.98484e-04 DD step 4619999 load imb.: force 22.5% Step Time Lambda 4620000 92400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08724e+03 1.20063e+04 3.27611e+01 6.79095e+01 -9.15285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41883e+04 -1.51785e+04 -1.25701e+05 3.15803e+04 -9.41208e+04 Temperature Pressure (bar) Constr. rmsd 3.02081e+02 -5.17772e+01 1.88398e-04 DD step 4620499 load imb.: force 17.7% Step Time Lambda 4620500 92410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04932e+03 1.24605e+04 3.36834e+01 7.42976e+01 -9.11426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51273e+04 -1.53596e+04 -1.26012e+05 3.13599e+04 -9.46518e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 -3.28258e+01 1.92592e-04 DD step 4620999 load imb.: force 20.5% Step Time Lambda 4621000 92420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02576e+03 1.21663e+04 2.80338e+01 6.25526e+01 -9.08171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44649e+04 -1.51611e+04 -1.25160e+05 3.16387e+04 -9.35218e+04 Temperature Pressure (bar) Constr. rmsd 3.02640e+02 -8.18932e+01 1.91162e-04 DD step 4621499 load imb.: force 17.7% Step Time Lambda 4621500 92430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31148e+03 1.23927e+04 3.76373e+01 4.82547e+01 -9.07614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55205e+04 -1.54517e+04 -1.25944e+05 3.19486e+04 -9.39949e+04 Temperature Pressure (bar) Constr. rmsd 3.05604e+02 -4.46806e+01 2.06069e-04 DD step 4621999 load imb.: force 20.9% Step Time Lambda 4622000 92440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15483e+03 1.22613e+04 3.06816e+01 5.04408e+01 -9.11513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53691e+04 -1.52896e+04 -1.26313e+05 3.09436e+04 -9.53691e+04 Temperature Pressure (bar) Constr. rmsd 2.95991e+02 -3.49540e+01 2.01365e-04 DD step 4622499 load imb.: force 17.9% Step Time Lambda 4622500 92450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02993e+03 1.21345e+04 3.85954e+01 5.27059e+01 -9.12621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48209e+04 -1.52960e+04 -1.26123e+05 3.08228e+04 -9.53004e+04 Temperature Pressure (bar) Constr. rmsd 2.94835e+02 6.38037e+01 1.72885e-04 DD step 4622999 load imb.: force 21.2% Step Time Lambda 4623000 92460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10416e+03 1.24359e+04 4.23971e+01 5.98826e+01 -9.08893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50870e+04 -1.53326e+04 -1.25667e+05 3.12192e+04 -9.44474e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 5.08539e+00 1.92378e-04 DD step 4623499 load imb.: force 18.4% Step Time Lambda 4623500 92470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12166e+03 1.24422e+04 4.09158e+01 7.47164e+01 -9.12987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49930e+04 -1.54206e+04 -1.26033e+05 3.15675e+04 -9.44653e+04 Temperature Pressure (bar) Constr. rmsd 3.01959e+02 6.23679e+01 2.03831e-04 DD step 4623999 load imb.: force 23.3% Step Time Lambda 4624000 92480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05386e+03 1.21947e+04 3.86216e+01 7.09077e+01 -9.13184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45475e+04 -1.52337e+04 -1.25741e+05 3.18887e+04 -9.38527e+04 Temperature Pressure (bar) Constr. rmsd 3.05031e+02 2.27253e+00 1.98137e-04 DD step 4624499 load imb.: force 21.6% Step Time Lambda 4624500 92490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92711e+03 1.19886e+04 3.17273e+01 6.00595e+01 -9.13350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41754e+04 -1.50684e+04 -1.25571e+05 3.15554e+04 -9.40158e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 4.94793e+00 1.99343e-04 DD step 4624999 load imb.: force 20.4% Step Time Lambda 4625000 92500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03245e+03 1.23276e+04 5.70432e+01 4.88533e+01 -9.11304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47312e+04 -1.52758e+04 -1.25671e+05 3.18248e+04 -9.38465e+04 Temperature Pressure (bar) Constr. rmsd 3.04420e+02 -3.06344e+01 1.92738e-04 DD step 4625499 load imb.: force 17.8% Step Time Lambda 4625500 92510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12523e+03 1.22851e+04 3.32188e+01 8.67132e+01 -9.12400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46326e+04 -1.52359e+04 -1.25578e+05 3.19573e+04 -9.36209e+04 Temperature Pressure (bar) Constr. rmsd 3.05687e+02 1.36727e+02 1.99049e-04 DD step 4625999 load imb.: force 17.4% Step Time Lambda 4626000 92520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95483e+03 1.20053e+04 3.77760e+01 7.96436e+01 -9.13676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43171e+04 -1.50533e+04 -1.25661e+05 3.16156e+04 -9.40450e+04 Temperature Pressure (bar) Constr. rmsd 3.02418e+02 8.97766e+01 1.98158e-04 DD step 4626499 load imb.: force 20.8% Step Time Lambda 4626500 92530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01424e+03 1.21154e+04 3.51762e+01 7.82196e+01 -9.07761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52165e+04 -1.53316e+04 -1.26081e+05 3.18497e+04 -9.42315e+04 Temperature Pressure (bar) Constr. rmsd 3.04658e+02 8.64822e+01 1.97461e-04 DD step 4626999 load imb.: force 19.4% Step Time Lambda 4627000 92540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87835e+03 1.22343e+04 4.56255e+01 7.54071e+01 -9.15919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48066e+04 -1.51200e+04 -1.26285e+05 3.07891e+04 -9.54957e+04 Temperature Pressure (bar) Constr. rmsd 2.94513e+02 -1.45782e+02 1.97603e-04 DD step 4627499 load imb.: force 17.5% Step Time Lambda 4627500 92550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92749e+03 1.20352e+04 3.79186e+01 4.68127e+01 -9.15001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48400e+04 -1.52712e+04 -1.26564e+05 3.13649e+04 -9.51991e+04 Temperature Pressure (bar) Constr. rmsd 3.00020e+02 -2.38304e+01 1.92865e-04 DD step 4627999 load imb.: force 19.5% Step Time Lambda 4628000 92560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09766e+03 1.20485e+04 4.19473e+01 5.02591e+01 -9.13408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49555e+04 -1.52008e+04 -1.26259e+05 3.15389e+04 -9.47199e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 -5.36874e+01 1.89513e-04 DD step 4628499 load imb.: force 19.1% Step Time Lambda 4628500 92570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13540e+03 1.23494e+04 4.85904e+01 6.96754e+01 -9.14476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48158e+04 -1.54143e+04 -1.26075e+05 3.10589e+04 -9.50156e+04 Temperature Pressure (bar) Constr. rmsd 2.97094e+02 1.82954e+01 1.90635e-04 DD step 4628999 load imb.: force 19.2% Step Time Lambda 4629000 92580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05904e+03 1.24070e+04 3.32999e+01 6.04611e+01 -9.14086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51306e+04 -1.52609e+04 -1.26240e+05 3.11853e+04 -9.50550e+04 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 -6.39568e+01 2.08366e-04 DD step 4629499 load imb.: force 20.4% Step Time Lambda 4629500 92590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94594e+03 1.22342e+04 4.91531e+01 4.86768e+01 -9.08792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47970e+04 -1.52292e+04 -1.25627e+05 3.12213e+04 -9.44062e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 3.46543e+01 1.82067e-04 DD step 4629999 load imb.: force 17.6% Step Time Lambda 4630000 92600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99990e+03 1.18663e+04 3.61362e+01 5.31309e+01 -9.07505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50674e+04 -1.51842e+04 -1.26047e+05 3.11893e+04 -9.48573e+04 Temperature Pressure (bar) Constr. rmsd 2.98341e+02 -8.97462e-02 1.93124e-04 DD step 4630499 load imb.: force 21.1% Step Time Lambda 4630500 92610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99234e+03 1.20759e+04 4.62621e+01 5.09331e+01 -9.14636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43313e+04 -1.51820e+04 -1.25811e+05 3.10455e+04 -9.47658e+04 Temperature Pressure (bar) Constr. rmsd 2.96966e+02 2.46138e+01 1.91698e-04 DD step 4630999 load imb.: force 17.9% Step Time Lambda 4631000 92620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05412e+03 1.21537e+04 3.39448e+01 7.71563e+01 -9.08158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53832e+04 -1.52758e+04 -1.26156e+05 3.14488e+04 -9.47071e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 2.86442e+01 1.92388e-04 DD step 4631499 load imb.: force 18.5% Step Time Lambda 4631500 92630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18279e+03 1.21197e+04 4.60795e+01 7.47215e+01 -9.16598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44703e+04 -1.52488e+04 -1.25956e+05 3.13029e+04 -9.46528e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 -2.15376e+01 1.82622e-04 DD step 4631999 load imb.: force 19.3% Step Time Lambda 4632000 92640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01806e+03 1.22790e+04 3.12577e+01 6.53285e+01 -9.17522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45659e+04 -1.52687e+04 -1.26193e+05 3.19311e+04 -9.42620e+04 Temperature Pressure (bar) Constr. rmsd 3.05437e+02 -1.00348e+02 2.02575e-04 DD step 4632499 load imb.: force 21.6% Step Time Lambda 4632500 92650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06603e+03 1.20781e+04 4.40154e+01 6.80905e+01 -9.08854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44835e+04 -1.50227e+04 -1.25135e+05 3.12376e+04 -9.38977e+04 Temperature Pressure (bar) Constr. rmsd 2.98803e+02 9.63765e+01 1.93556e-04 DD step 4632999 load imb.: force 18.7% Step Time Lambda 4633000 92660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25840e+03 1.21659e+04 4.12728e+01 5.88253e+01 -9.14736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44353e+04 -1.53045e+04 -1.25689e+05 3.14585e+04 -9.42305e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 6.86524e+01 1.88706e-04 DD step 4633499 load imb.: force 21.3% Step Time Lambda 4633500 92670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05116e+03 1.22019e+04 4.02808e+01 7.34248e+01 -9.09388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54915e+04 -1.54293e+04 -1.26493e+05 3.09087e+04 -9.55841e+04 Temperature Pressure (bar) Constr. rmsd 2.95656e+02 7.53441e+01 2.04614e-04 DD step 4633999 load imb.: force 17.1% Step Time Lambda 4634000 92680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14449e+03 1.19743e+04 2.28451e+01 7.46667e+01 -9.13881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43472e+04 -1.51563e+04 -1.25675e+05 3.12689e+04 -9.44063e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 -7.33775e+00 1.94175e-04 DD step 4634499 load imb.: force 18.7% Step Time Lambda 4634500 92690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07901e+03 1.24832e+04 3.50445e+01 6.10613e+01 -9.10903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57959e+04 -1.54328e+04 -1.26661e+05 3.16822e+04 -9.49785e+04 Temperature Pressure (bar) Constr. rmsd 3.03056e+02 9.83736e+01 1.97315e-04 DD step 4634999 load imb.: force 17.5% Step Time Lambda 4635000 92700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91373e+03 1.22743e+04 2.84607e+01 6.63875e+01 -9.09679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44730e+04 -1.53102e+04 -1.25468e+05 3.10386e+04 -9.44296e+04 Temperature Pressure (bar) Constr. rmsd 2.96900e+02 1.55844e+01 1.94593e-04 DD step 4635499 load imb.: force 20.2% Step Time Lambda 4635500 92710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92526e+03 1.22545e+04 4.59017e+01 6.29010e+01 -9.09909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53255e+04 -1.53116e+04 -1.26339e+05 3.11226e+04 -9.52168e+04 Temperature Pressure (bar) Constr. rmsd 2.97703e+02 -2.80115e+00 1.91731e-04 DD step 4635999 load imb.: force 20.1% Step Time Lambda 4636000 92720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17783e+03 1.20914e+04 2.43113e+01 4.87583e+01 -9.09184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42987e+04 -1.51567e+04 -1.25031e+05 3.14085e+04 -9.36229e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 -3.22892e+01 1.97824e-04 DD step 4636499 load imb.: force 22.0% Step Time Lambda 4636500 92730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96694e+03 1.22153e+04 4.07207e+01 4.84489e+01 -9.08378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47519e+04 -1.52646e+04 -1.25583e+05 3.19330e+04 -9.36498e+04 Temperature Pressure (bar) Constr. rmsd 3.05455e+02 3.11817e+01 2.01350e-04 DD step 4636999 load imb.: force 23.1% Step Time Lambda 4637000 92740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95388e+03 1.22859e+04 4.11319e+01 8.13700e+01 -9.13782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52836e+04 -1.52105e+04 -1.26510e+05 3.15453e+04 -9.49646e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 8.38408e+01 1.88660e-04 DD step 4637499 load imb.: force 20.4% Step Time Lambda 4637500 92750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99547e+03 1.21754e+04 5.38756e+01 5.37712e+01 -9.10663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46222e+04 -1.52613e+04 -1.25671e+05 3.14729e+04 -9.41985e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 -4.34691e+01 1.99356e-04 DD step 4637999 load imb.: force 19.8% Step Time Lambda 4638000 92760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03052e+03 1.21738e+04 3.78546e+01 6.25934e+01 -9.12070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52246e+04 -1.52832e+04 -1.26410e+05 3.08618e+04 -9.55482e+04 Temperature Pressure (bar) Constr. rmsd 2.95208e+02 -1.01701e+01 1.90084e-04 DD step 4638499 load imb.: force 17.5% Step Time Lambda 4638500 92770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06658e+03 1.21758e+04 6.22275e+01 4.95140e+01 -9.11439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47452e+04 -1.52401e+04 -1.25775e+05 3.12686e+04 -9.45066e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 3.96250e+01 1.93206e-04 DD step 4638999 load imb.: force 20.1% Step Time Lambda 4639000 92780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12989e+03 1.20597e+04 4.12033e+01 6.03651e+01 -9.14355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49642e+04 -1.52653e+04 -1.26374e+05 3.16071e+04 -9.47668e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 3.02959e+01 2.04736e-04 DD step 4639499 load imb.: force 18.1% Step Time Lambda 4639500 92790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06861e+03 1.18829e+04 4.46311e+01 4.38051e+01 -9.07655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43887e+04 -1.52061e+04 -1.25320e+05 3.13394e+04 -9.39810e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 -3.06667e+01 2.09123e-04 DD step 4639999 load imb.: force 20.2% Step Time Lambda 4640000 92800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09886e+03 1.21921e+04 4.76986e+01 5.79594e+01 -9.10177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52536e+04 -1.52452e+04 -1.26120e+05 3.14653e+04 -9.46546e+04 Temperature Pressure (bar) Constr. rmsd 3.00981e+02 1.10949e+02 1.89833e-04 DD step 4640499 load imb.: force 20.3% Step Time Lambda 4640500 92810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08306e+03 1.24276e+04 3.86664e+01 5.65129e+01 -9.09701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47676e+04 -1.53653e+04 -1.25497e+05 3.17886e+04 -9.37084e+04 Temperature Pressure (bar) Constr. rmsd 3.04074e+02 -8.75819e+00 2.19044e-04 DD step 4640999 load imb.: force 20.0% Step Time Lambda 4641000 92820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00609e+03 1.23842e+04 3.94157e+01 5.48276e+01 -9.05208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52134e+04 -1.53233e+04 -1.25573e+05 3.12637e+04 -9.43094e+04 Temperature Pressure (bar) Constr. rmsd 2.99052e+02 4.28519e+01 1.99374e-04 DD step 4641499 load imb.: force 18.2% Step Time Lambda 4641500 92830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24072e+03 1.21435e+04 4.46432e+01 8.66609e+01 -9.09641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50023e+04 -1.52667e+04 -1.25718e+05 3.10778e+04 -9.46398e+04 Temperature Pressure (bar) Constr. rmsd 2.97275e+02 -2.06619e+01 2.02384e-04 DD step 4641999 load imb.: force 19.7% Step Time Lambda 4642000 92840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98533e+03 1.22014e+04 4.29064e+01 7.15853e+01 -9.13098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45534e+04 -1.51909e+04 -1.25753e+05 3.12643e+04 -9.44886e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 2.42279e+01 1.85773e-04 DD step 4642499 load imb.: force 17.8% Step Time Lambda 4642500 92850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98293e+03 1.22271e+04 3.80914e+01 7.12728e+01 -9.08955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48008e+04 -1.52465e+04 -1.25623e+05 3.13160e+04 -9.43075e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 -3.48468e+00 1.95457e-04 DD step 4642999 load imb.: force 17.5% Step Time Lambda 4643000 92860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06203e+03 1.20842e+04 4.37110e+01 8.34864e+01 -9.09637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45148e+04 -1.51473e+04 -1.25352e+05 3.11353e+04 -9.42170e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 1.23309e+02 1.85504e-04 DD step 4643499 load imb.: force 18.6% Step Time Lambda 4643500 92870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98885e+03 1.22964e+04 3.63989e+01 4.00896e+01 -9.12773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54184e+04 -1.53837e+04 -1.26718e+05 3.11504e+04 -9.55674e+04 Temperature Pressure (bar) Constr. rmsd 2.97968e+02 1.63685e+01 1.94481e-04 DD step 4643999 load imb.: force 21.9% Step Time Lambda 4644000 92880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16689e+03 1.22158e+04 4.30701e+01 6.62932e+01 -9.14589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45870e+04 -1.51294e+04 -1.25683e+05 3.10409e+04 -9.46424e+04 Temperature Pressure (bar) Constr. rmsd 2.96921e+02 2.79827e+00 2.08146e-04 DD step 4644499 load imb.: force 21.1% Step Time Lambda 4644500 92890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24437e+03 1.21578e+04 3.71124e+01 4.42089e+01 -9.12633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49939e+04 -1.53262e+04 -1.26100e+05 3.12382e+04 -9.48617e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 8.01272e+01 2.03792e-04 DD step 4644999 load imb.: force 19.6% Step Time Lambda 4645000 92900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80247e+03 1.22683e+04 3.48321e+01 3.79966e+01 -9.07339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55443e+04 -1.53564e+04 -1.26491e+05 3.15457e+04 -9.49452e+04 Temperature Pressure (bar) Constr. rmsd 3.01750e+02 3.24998e+01 2.06123e-04 DD step 4645499 load imb.: force 21.2% Step Time Lambda 4645500 92910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13473e+03 1.23038e+04 4.05393e+01 7.73235e+01 -9.15598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50370e+04 -1.52659e+04 -1.26306e+05 3.14690e+04 -9.48372e+04 Temperature Pressure (bar) Constr. rmsd 3.01016e+02 2.01868e+01 1.94164e-04 DD step 4645999 load imb.: force 19.1% Step Time Lambda 4646000 92920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14149e+03 1.23221e+04 2.23894e+01 6.19995e+01 -9.11490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50747e+04 -1.52594e+04 -1.25935e+05 3.12931e+04 -9.46419e+04 Temperature Pressure (bar) Constr. rmsd 2.99334e+02 4.94026e+01 2.00988e-04 DD step 4646499 load imb.: force 20.2% Step Time Lambda 4646500 92930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94466e+03 1.23001e+04 3.57411e+01 6.35677e+01 -9.12739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46322e+04 -1.52163e+04 -1.25778e+05 3.16427e+04 -9.41356e+04 Temperature Pressure (bar) Constr. rmsd 3.02678e+02 -2.32682e+01 1.96395e-04 DD step 4646999 load imb.: force 20.6% Step Time Lambda 4647000 92940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08689e+03 1.21985e+04 4.06090e+01 7.22616e+01 -9.11296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48820e+04 -1.52884e+04 -1.25902e+05 3.12397e+04 -9.46622e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 7.51871e+01 2.01926e-04 DD step 4647499 load imb.: force 19.2% Step Time Lambda 4647500 92950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87472e+03 1.20652e+04 3.07546e+01 5.48234e+01 -9.16737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49029e+04 -1.52393e+04 -1.26790e+05 3.14025e+04 -9.53879e+04 Temperature Pressure (bar) Constr. rmsd 3.00380e+02 5.12554e+01 1.95987e-04 DD step 4647999 load imb.: force 17.1% Step Time Lambda 4648000 92960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05535e+03 1.21228e+04 4.39554e+01 4.70743e+01 -9.09182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48220e+04 -1.52513e+04 -1.25722e+05 3.15658e+04 -9.41565e+04 Temperature Pressure (bar) Constr. rmsd 3.01942e+02 7.90930e+00 1.88123e-04 DD step 4648499 load imb.: force 18.4% Step Time Lambda 4648500 92970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10788e+03 1.22172e+04 4.10652e+01 8.39770e+01 -9.15113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48298e+04 -1.51800e+04 -1.26071e+05 3.16144e+04 -9.44566e+04 Temperature Pressure (bar) Constr. rmsd 3.02407e+02 -1.32916e+02 1.92524e-04 DD step 4648999 load imb.: force 23.8% Step Time Lambda 4649000 92980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12688e+03 1.21789e+04 2.58382e+01 5.94373e+01 -9.08576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51475e+04 -1.54192e+04 -1.26033e+05 3.13813e+04 -9.46520e+04 Temperature Pressure (bar) Constr. rmsd 3.00177e+02 1.99328e+01 1.95076e-04 DD step 4649499 load imb.: force 19.7% Step Time Lambda 4649500 92990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24613e+03 1.26563e+04 3.71968e+01 8.42449e+01 -9.11692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53734e+04 -1.55702e+04 -1.26089e+05 3.09880e+04 -9.51009e+04 Temperature Pressure (bar) Constr. rmsd 2.96415e+02 2.04142e+01 1.97680e-04 DD step 4649999 load imb.: force 16.7% Step Time Lambda 4650000 93000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11787e+03 1.24126e+04 3.98735e+01 5.79874e+01 -9.11921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48440e+04 -1.54055e+04 -1.25813e+05 3.12824e+04 -9.45308e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 4.22686e+01 2.09828e-04 DD step 4650499 load imb.: force 23.4% Step Time Lambda 4650500 93010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11451e+03 1.23720e+04 4.12032e+01 6.89255e+01 -9.07404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51938e+04 -1.53010e+04 -1.25639e+05 3.10959e+04 -9.45426e+04 Temperature Pressure (bar) Constr. rmsd 2.97447e+02 -1.81063e+01 1.93348e-04 DD step 4650999 load imb.: force 21.2% Step Time Lambda 4651000 93020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31986e+03 1.22463e+04 3.03449e+01 8.17570e+01 -9.20929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41243e+04 -1.53201e+04 -1.25859e+05 3.13127e+04 -9.45464e+04 Temperature Pressure (bar) Constr. rmsd 2.99521e+02 -6.91476e+01 1.86152e-04 DD step 4651499 load imb.: force 19.7% Step Time Lambda 4651500 93030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06123e+03 1.23357e+04 4.87375e+01 7.99658e+01 -9.04710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54209e+04 -1.53967e+04 -1.25763e+05 3.15416e+04 -9.42214e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 8.57845e+00 1.91713e-04 DD step 4651999 load imb.: force 22.1% Step Time Lambda 4652000 93040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24213e+03 1.23468e+04 3.74657e+01 4.44058e+01 -9.12100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51044e+04 -1.53845e+04 -1.26028e+05 3.19306e+04 -9.40975e+04 Temperature Pressure (bar) Constr. rmsd 3.05431e+02 -6.48800e+01 2.02374e-04 DD step 4652499 load imb.: force 24.0% Step Time Lambda 4652500 93050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21008e+03 1.22130e+04 3.23126e+01 5.88279e+01 -9.14234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45662e+04 -1.52231e+04 -1.25699e+05 3.14514e+04 -9.42471e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 2.99419e+01 1.94486e-04 DD step 4652999 load imb.: force 21.3% Step Time Lambda 4653000 93060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29477e+03 1.22087e+04 4.39914e+01 5.60295e+01 -9.11924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50427e+04 -1.53161e+04 -1.25948e+05 3.13188e+04 -9.46290e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 -1.98664e+01 1.93366e-04 DD step 4653499 load imb.: force 23.5% Step Time Lambda 4653500 93070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77388e+03 1.26492e+04 3.48744e+01 5.82663e+01 -9.01908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54303e+04 -1.52824e+04 -1.25387e+05 3.12147e+04 -9.41727e+04 Temperature Pressure (bar) Constr. rmsd 2.98584e+02 3.03904e+01 1.92842e-04 DD step 4653999 load imb.: force 18.1% Step Time Lambda 4654000 93080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06047e+03 1.22498e+04 3.66290e+01 6.34019e+01 -9.13117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51520e+04 -1.53322e+04 -1.26386e+05 3.14894e+04 -9.48962e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 -2.71728e+01 1.96556e-04 DD step 4654499 load imb.: force 21.6% Step Time Lambda 4654500 93090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06420e+03 1.21326e+04 5.35730e+01 6.65066e+01 -9.14267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47656e+04 -1.52203e+04 -1.26096e+05 3.16212e+04 -9.44745e+04 Temperature Pressure (bar) Constr. rmsd 3.02472e+02 6.74090e+01 2.05589e-04 DD step 4654999 load imb.: force 21.5% Step Time Lambda 4655000 93100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01408e+03 1.23662e+04 3.21957e+01 4.86663e+01 -9.08445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50150e+04 -1.53349e+04 -1.25733e+05 3.20700e+04 -9.36634e+04 Temperature Pressure (bar) Constr. rmsd 3.06765e+02 -1.67880e+01 2.04738e-04 DD step 4655499 load imb.: force 18.6% Step Time Lambda 4655500 93110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15332e+03 1.22163e+04 4.50266e+01 6.64610e+01 -9.13182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46298e+04 -1.51439e+04 -1.25611e+05 3.18528e+04 -9.37579e+04 Temperature Pressure (bar) Constr. rmsd 3.04688e+02 -5.37183e+01 2.03484e-04 DD step 4655999 load imb.: force 20.5% Step Time Lambda 4656000 93120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07322e+03 1.20608e+04 2.77190e+01 6.53956e+01 -9.12788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46710e+04 -1.51221e+04 -1.25845e+05 3.13503e+04 -9.44945e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 -1.78169e+01 1.88102e-04 DD step 4656499 load imb.: force 18.5% Step Time Lambda 4656500 93130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02367e+03 1.23821e+04 3.29014e+01 4.76769e+01 -9.16268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45390e+04 -1.53181e+04 -1.25998e+05 3.15157e+04 -9.44819e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 -4.09156e+01 2.03470e-04 DD step 4656999 load imb.: force 19.7% Step Time Lambda 4657000 93140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13724e+03 1.22244e+04 3.18710e+01 6.05347e+01 -9.09102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46384e+04 -1.52545e+04 -1.25349e+05 3.17452e+04 -9.36039e+04 Temperature Pressure (bar) Constr. rmsd 3.03658e+02 -4.87487e+00 1.94303e-04 DD step 4657499 load imb.: force 19.2% Step Time Lambda 4657500 93150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93075e+03 1.22397e+04 2.04315e+01 6.05557e+01 -9.08033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54413e+04 -1.51031e+04 -1.26096e+05 3.16306e+04 -9.44656e+04 Temperature Pressure (bar) Constr. rmsd 3.02563e+02 9.36246e+01 1.98545e-04 DD step 4657999 load imb.: force 19.2% Step Time Lambda 4658000 93160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02005e+03 1.20652e+04 3.20528e+01 3.89223e+01 -9.13986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45033e+04 -1.51649e+04 -1.25911e+05 3.07132e+04 -9.51975e+04 Temperature Pressure (bar) Constr. rmsd 2.93786e+02 3.78530e+01 1.97073e-04 DD step 4658499 load imb.: force 20.2% Step Time Lambda 4658500 93170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09206e+03 1.20260e+04 3.00013e+01 3.91605e+01 -9.16311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44017e+04 -1.51471e+04 -1.25993e+05 3.12214e+04 -9.47713e+04 Temperature Pressure (bar) Constr. rmsd 2.98648e+02 7.55113e+00 1.95180e-04 DD step 4658999 load imb.: force 18.5% Step Time Lambda 4659000 93180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12874e+03 1.22776e+04 1.96120e+01 5.92809e+01 -9.14587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50422e+04 -1.53111e+04 -1.26327e+05 3.16333e+04 -9.46935e+04 Temperature Pressure (bar) Constr. rmsd 3.02588e+02 -3.46087e+01 1.97593e-04 DD step 4659499 load imb.: force 19.7% Step Time Lambda 4659500 93190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13049e+03 1.22463e+04 4.18580e+01 5.79834e+01 -9.15308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46729e+04 -1.52511e+04 -1.25978e+05 3.10043e+04 -9.49738e+04 Temperature Pressure (bar) Constr. rmsd 2.96571e+02 -3.61656e+01 1.94163e-04 DD step 4659999 load imb.: force 16.6% Step Time Lambda 4660000 93200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95374e+03 1.23740e+04 2.75052e+01 4.51518e+01 -9.04821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50060e+04 -1.53058e+04 -1.25393e+05 3.15286e+04 -9.38649e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 -1.48456e+01 2.02252e-04 DD step 4660499 load imb.: force 19.1% Step Time Lambda 4660500 93210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95717e+03 1.23458e+04 4.22950e+01 5.08006e+01 -9.09004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50522e+04 -1.53308e+04 -1.25887e+05 3.14959e+04 -9.43914e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 -5.44851e+00 1.87567e-04 DD step 4660999 load imb.: force 18.9% Step Time Lambda 4661000 93220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12637e+03 1.20754e+04 5.75554e+01 6.11803e+01 -9.15033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45801e+04 -1.51404e+04 -1.25903e+05 3.17607e+04 -9.41427e+04 Temperature Pressure (bar) Constr. rmsd 3.03807e+02 1.32718e+01 2.02585e-04 DD step 4661499 load imb.: force 19.6% Step Time Lambda 4661500 93230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97465e+03 1.23484e+04 1.95891e+01 4.19076e+01 -9.08191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48837e+04 -1.53690e+04 -1.25687e+05 3.09365e+04 -9.47507e+04 Temperature Pressure (bar) Constr. rmsd 2.95923e+02 1.90850e+01 1.93405e-04 DD step 4661999 load imb.: force 20.7% Step Time Lambda 4662000 93240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90192e+03 1.22994e+04 3.18944e+01 6.35114e+01 -9.09346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49335e+04 -1.53156e+04 -1.25887e+05 3.13696e+04 -9.45174e+04 Temperature Pressure (bar) Constr. rmsd 3.00065e+02 2.82508e+01 1.86580e-04 DD step 4662499 load imb.: force 22.2% Step Time Lambda 4662500 93250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00036e+03 1.22031e+04 2.72915e+01 7.54607e+01 -9.12965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50270e+04 -1.53105e+04 -1.26328e+05 3.14028e+04 -9.49249e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 1.43869e+01 1.95219e-04 DD step 4662999 load imb.: force 19.3% Step Time Lambda 4663000 93260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16178e+03 1.22282e+04 5.45007e+01 7.22866e+01 -9.13067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50571e+04 -1.54038e+04 -1.26251e+05 3.12726e+04 -9.49782e+04 Temperature Pressure (bar) Constr. rmsd 2.99138e+02 6.56795e+00 2.00937e-04 DD step 4663499 load imb.: force 21.6% Step Time Lambda 4663500 93270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00130e+03 1.21807e+04 3.30948e+01 5.81992e+01 -9.09950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48763e+04 -1.52597e+04 -1.25858e+05 3.18038e+04 -9.40539e+04 Temperature Pressure (bar) Constr. rmsd 3.04219e+02 9.24014e+01 2.02479e-04 DD step 4663999 load imb.: force 18.8% Step Time Lambda 4664000 93280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89674e+03 1.22423e+04 4.24688e+01 5.86255e+01 -9.10048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44628e+04 -1.51661e+04 -1.25394e+05 3.15342e+04 -9.38594e+04 Temperature Pressure (bar) Constr. rmsd 3.01640e+02 -3.22941e+01 2.00333e-04 DD step 4664499 load imb.: force 24.8% Step Time Lambda 4664500 93290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15126e+03 1.24114e+04 2.82198e+01 4.60068e+01 -9.12639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49944e+04 -1.54775e+04 -1.26099e+05 3.13488e+04 -9.47501e+04 Temperature Pressure (bar) Constr. rmsd 2.99866e+02 -3.09830e+01 1.90913e-04 DD step 4664999 load imb.: force 18.2% Step Time Lambda 4665000 93300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04510e+03 1.22270e+04 4.25641e+01 5.51754e+01 -9.09341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51429e+04 -1.52692e+04 -1.25976e+05 3.16590e+04 -9.43174e+04 Temperature Pressure (bar) Constr. rmsd 3.02834e+02 9.59228e+01 1.90789e-04 DD step 4665499 load imb.: force 21.5% Step Time Lambda 4665500 93310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27272e+03 1.21173e+04 4.42763e+01 6.43412e+01 -9.12264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55220e+04 -1.53275e+04 -1.26577e+05 3.17367e+04 -9.48406e+04 Temperature Pressure (bar) Constr. rmsd 3.03577e+02 6.06167e+01 2.04306e-04 DD step 4665999 load imb.: force 15.8% Step Time Lambda 4666000 93320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08578e+03 1.22424e+04 4.17074e+01 5.05306e+01 -9.08152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50119e+04 -1.52862e+04 -1.25693e+05 3.18209e+04 -9.38720e+04 Temperature Pressure (bar) Constr. rmsd 3.04382e+02 5.12610e+01 1.97451e-04 DD step 4666499 load imb.: force 20.4% Step Time Lambda 4666500 93330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23301e+03 1.20845e+04 4.00881e+01 6.26012e+01 -9.06020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51527e+04 -1.53413e+04 -1.25676e+05 3.13764e+04 -9.42994e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 -8.97089e+00 2.00930e-04 DD step 4666999 load imb.: force 22.9% Step Time Lambda 4667000 93340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28710e+03 1.21668e+04 3.43061e+01 5.53549e+01 -9.13075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44911e+04 -1.53248e+04 -1.25580e+05 3.14288e+04 -9.41511e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 -1.05446e+01 2.03587e-04 DD step 4667499 load imb.: force 20.7% Step Time Lambda 4667500 93350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90618e+03 1.19642e+04 3.67319e+01 7.13926e+01 -9.07629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47342e+04 -1.51828e+04 -1.25701e+05 3.12421e+04 -9.44592e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 -8.72672e+01 1.96781e-04 DD step 4667999 load imb.: force 22.2% Step Time Lambda 4668000 93360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01404e+03 1.22556e+04 3.82210e+01 7.87922e+01 -9.11943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42858e+04 -1.52498e+04 -1.25343e+05 3.13390e+04 -9.40043e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 -3.27846e+01 1.91426e-04 DD step 4668499 load imb.: force 21.3% Step Time Lambda 4668500 93370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11539e+03 1.23271e+04 2.98833e+01 4.62300e+01 -9.16524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49092e+04 -1.53975e+04 -1.26440e+05 3.14402e+04 -9.50003e+04 Temperature Pressure (bar) Constr. rmsd 3.00741e+02 1.65522e+01 1.94653e-04 DD step 4668999 load imb.: force 20.5% Step Time Lambda 4669000 93380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97557e+03 1.24757e+04 2.36751e+01 5.86426e+01 -9.07599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55050e+04 -1.54797e+04 -1.26211e+05 3.15968e+04 -9.46142e+04 Temperature Pressure (bar) Constr. rmsd 3.02239e+02 3.14329e+01 2.04134e-04 DD step 4669499 load imb.: force 16.2% Step Time Lambda 4669500 93390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05743e+03 1.23026e+04 2.95937e+01 5.15876e+01 -9.11440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51401e+04 -1.51836e+04 -1.26027e+05 3.13948e+04 -9.46318e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 2.95249e+00 1.87745e-04 DD step 4669999 load imb.: force 16.9% Step Time Lambda 4670000 93400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04886e+03 1.23187e+04 2.43637e+01 1.00623e+02 -9.09948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53528e+04 -1.54179e+04 -1.26273e+05 3.14341e+04 -9.48389e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 6.06725e+01 1.97182e-04 DD step 4670499 load imb.: force 20.3% Step Time Lambda 4670500 93410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12540e+03 1.23661e+04 4.70050e+01 6.40307e+01 -9.13771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45842e+04 -1.51772e+04 -1.25536e+05 3.12684e+04 -9.42676e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 4.77381e+01 1.99327e-04 DD step 4670999 load imb.: force 19.4% Step Time Lambda 4671000 93420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05843e+03 1.19837e+04 3.57522e+01 5.25800e+01 -9.07141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41568e+04 -1.50749e+04 -1.24815e+05 3.14406e+04 -9.33747e+04 Temperature Pressure (bar) Constr. rmsd 3.00745e+02 -6.19586e+01 1.86132e-04 DD step 4671499 load imb.: force 21.6% Step Time Lambda 4671500 93430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00719e+03 1.22871e+04 3.05871e+01 5.88635e+01 -9.07803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51299e+04 -1.52296e+04 -1.25756e+05 3.12424e+04 -9.45137e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 -5.85792e+01 1.97556e-04 DD step 4671999 load imb.: force 21.4% Step Time Lambda 4672000 93440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97292e+03 1.25945e+04 2.64768e+01 4.72184e+01 -9.10559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54793e+04 -1.52676e+04 -1.26162e+05 3.14393e+04 -9.47223e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 1.00154e+02 2.09085e-04 DD step 4672499 load imb.: force 24.1% Step Time Lambda 4672500 93450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24794e+03 1.21686e+04 4.01924e+01 5.59333e+01 -9.11038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46916e+04 -1.53620e+04 -1.25645e+05 3.11719e+04 -9.44728e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 1.97341e+01 1.87690e-04 DD step 4672999 load imb.: force 19.4% Step Time Lambda 4673000 93460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83352e+03 1.20947e+04 1.73735e+01 4.79263e+01 -9.11695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41088e+04 -1.51161e+04 -1.25401e+05 3.10048e+04 -9.43960e+04 Temperature Pressure (bar) Constr. rmsd 2.96576e+02 5.08778e+01 1.95617e-04 DD step 4673499 load imb.: force 22.4% Step Time Lambda 4673500 93470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04693e+03 1.27111e+04 2.53851e+01 7.26988e+01 -9.08788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60208e+04 -1.54571e+04 -1.26501e+05 3.10525e+04 -9.54481e+04 Temperature Pressure (bar) Constr. rmsd 2.97032e+02 1.06551e+02 1.94130e-04 DD step 4673999 load imb.: force 21.9% Step Time Lambda 4674000 93480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20461e+03 1.22804e+04 4.64881e+01 7.20010e+01 -9.11803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54043e+04 -1.53147e+04 -1.26296e+05 3.14538e+04 -9.48420e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 7.01752e-01 2.05869e-04 DD step 4674499 load imb.: force 18.2% Step Time Lambda 4674500 93490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92572e+03 1.20581e+04 4.24276e+01 5.27588e+01 -9.08649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47330e+04 -1.51193e+04 -1.25638e+05 3.15732e+04 -9.40649e+04 Temperature Pressure (bar) Constr. rmsd 3.02013e+02 -3.24062e+01 2.03423e-04 DD step 4674999 load imb.: force 16.2% Step Time Lambda 4675000 93500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87142e+03 1.20314e+04 4.17333e+01 6.35601e+01 -9.07170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45686e+04 -1.52299e+04 -1.25507e+05 3.10870e+04 -9.44204e+04 Temperature Pressure (bar) Constr. rmsd 2.97362e+02 -5.66241e+01 1.90120e-04 DD step 4675499 load imb.: force 24.4% Step Time Lambda 4675500 93510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19323e+03 1.21593e+04 3.72408e+01 7.18609e+01 -9.15457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43612e+04 -1.52621e+04 -1.25707e+05 3.12965e+04 -9.44110e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 -6.37315e+01 1.86274e-04 DD step 4675999 load imb.: force 17.9% Step Time Lambda 4676000 93520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01508e+03 1.24600e+04 2.93701e+01 7.35989e+01 -9.12849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50396e+04 -1.52222e+04 -1.25969e+05 3.14966e+04 -9.44721e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 5.88759e+01 1.91056e-04 DD step 4676499 load imb.: force 20.6% Step Time Lambda 4676500 93530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11040e+03 1.24795e+04 4.12764e+01 6.02430e+01 -9.06273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57897e+04 -1.52677e+04 -1.25993e+05 3.15119e+04 -9.44814e+04 Temperature Pressure (bar) Constr. rmsd 3.01427e+02 1.64306e+02 1.98923e-04 DD step 4676999 load imb.: force 19.9% Step Time Lambda 4677000 93540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25564e+03 1.23659e+04 2.96438e+01 4.93351e+01 -9.13342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46678e+04 -1.53869e+04 -1.25688e+05 3.13022e+04 -9.43861e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 -6.94628e-01 2.05351e-04 DD step 4677499 load imb.: force 21.9% Step Time Lambda 4677500 93550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13386e+03 1.23316e+04 4.58198e+01 6.15135e+01 -9.10770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53250e+04 -1.52895e+04 -1.26119e+05 3.10477e+04 -9.50709e+04 Temperature Pressure (bar) Constr. rmsd 2.96987e+02 3.03688e+01 1.91159e-04 DD step 4677999 load imb.: force 21.5% Step Time Lambda 4678000 93560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01794e+03 1.21540e+04 5.20482e+01 4.18479e+01 -9.13329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42498e+04 -1.52553e+04 -1.25572e+05 3.18290e+04 -9.37433e+04 Temperature Pressure (bar) Constr. rmsd 3.04460e+02 1.62394e+00 1.97352e-04 DD step 4678499 load imb.: force 17.8% Step Time Lambda 4678500 93570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08168e+03 1.22411e+04 3.09308e+01 7.68467e+01 -9.11076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51777e+04 -1.54510e+04 -1.26306e+05 3.14953e+04 -9.48104e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 -8.08510e+01 1.90234e-04 DD step 4678999 load imb.: force 18.1% Step Time Lambda 4679000 93580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03644e+03 1.20852e+04 3.93890e+01 4.53130e+01 -9.08892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43952e+04 -1.50203e+04 -1.25098e+05 3.14733e+04 -9.36251e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 -1.22171e+01 1.90053e-04 DD step 4679499 load imb.: force 23.8% Step Time Lambda 4679500 93590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15513e+03 1.21608e+04 4.87324e+01 5.39284e+01 -9.10190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46629e+04 -1.52303e+04 -1.25494e+05 3.13755e+04 -9.41181e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 4.71855e+01 1.91939e-04 DD step 4679999 load imb.: force 22.1% Step Time Lambda 4680000 93600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21950e+03 1.22973e+04 5.13765e+01 5.91557e+01 -9.14784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47846e+04 -1.52613e+04 -1.25897e+05 3.15686e+04 -9.43285e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 -5.88238e+00 1.89752e-04 DD step 4680499 load imb.: force 20.6% Step Time Lambda 4680500 93610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91568e+03 1.23069e+04 3.39115e+01 8.96486e+01 -9.13241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48937e+04 -1.52531e+04 -1.26125e+05 3.09470e+04 -9.51778e+04 Temperature Pressure (bar) Constr. rmsd 2.96023e+02 -6.40718e+01 1.96121e-04 DD step 4680999 load imb.: force 24.7% Step Time Lambda 4681000 93620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81703e+03 1.21251e+04 4.34770e+01 7.31159e+01 -9.06854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46317e+04 -1.51442e+04 -1.25403e+05 3.14308e+04 -9.39718e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 1.35815e+01 2.00257e-04 DD step 4681499 load imb.: force 20.1% Step Time Lambda 4681500 93630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15342e+03 1.21682e+04 2.74433e+01 4.44622e+01 -9.07204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48069e+04 -1.52473e+04 -1.25381e+05 3.11696e+04 -9.42115e+04 Temperature Pressure (bar) Constr. rmsd 2.98152e+02 1.01527e+02 1.99962e-04 DD step 4681999 load imb.: force 22.8% Step Time Lambda 4682000 93640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98460e+03 1.22778e+04 1.60424e+01 8.64309e+01 -9.08932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50809e+04 -1.52503e+04 -1.25860e+05 3.14427e+04 -9.44169e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 7.88806e+01 1.98392e-04 DD step 4682499 load imb.: force 17.7% Step Time Lambda 4682500 93650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17143e+03 1.23094e+04 3.84653e+01 4.64906e+01 -9.07910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56572e+04 -1.54035e+04 -1.26286e+05 3.15634e+04 -9.47226e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 1.08645e+02 2.03701e-04 DD step 4682999 load imb.: force 18.8% Step Time Lambda 4683000 93660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13527e+03 1.21066e+04 3.56608e+01 6.03707e+01 -9.16414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44285e+04 -1.52201e+04 -1.25952e+05 3.13636e+04 -9.45886e+04 Temperature Pressure (bar) Constr. rmsd 3.00008e+02 -8.13810e+01 1.99162e-04 DD step 4683499 load imb.: force 18.8% Step Time Lambda 4683500 93670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00868e+03 1.22386e+04 3.14815e+01 4.66014e+01 -9.14923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51157e+04 -1.52912e+04 -1.26574e+05 3.18602e+04 -9.47136e+04 Temperature Pressure (bar) Constr. rmsd 3.04758e+02 2.73157e+01 1.97772e-04 DD step 4683999 load imb.: force 19.8% Step Time Lambda 4684000 93680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07688e+03 1.23199e+04 3.30417e+01 5.63490e+01 -9.18899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50413e+04 -1.53376e+04 -1.26783e+05 3.16727e+04 -9.51099e+04 Temperature Pressure (bar) Constr. rmsd 3.02964e+02 -9.76630e+01 1.98010e-04 DD step 4684499 load imb.: force 17.9% Step Time Lambda 4684500 93690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05639e+03 1.21234e+04 4.87953e+01 7.21954e+01 -9.10735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46757e+04 -1.52351e+04 -1.25684e+05 3.15939e+04 -9.40896e+04 Temperature Pressure (bar) Constr. rmsd 3.02211e+02 1.17149e+00 2.06749e-04 DD step 4684999 load imb.: force 17.7% Step Time Lambda 4685000 93700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10032e+03 1.21336e+04 3.18063e+01 7.15686e+01 -9.14053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45144e+04 -1.51716e+04 -1.25754e+05 3.10902e+04 -9.46637e+04 Temperature Pressure (bar) Constr. rmsd 2.97393e+02 3.90438e+01 1.94845e-04 DD step 4685499 load imb.: force 20.1% Step Time Lambda 4685500 93710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96875e+03 1.24370e+04 3.05939e+01 5.45432e+01 -9.14394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50743e+04 -1.53210e+04 -1.26344e+05 3.14351e+04 -9.49088e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 -5.96135e+01 1.89995e-04 DD step 4685999 load imb.: force 21.1% Step Time Lambda 4686000 93720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97759e+03 1.22080e+04 4.61995e+01 6.59843e+01 -9.11433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48216e+04 -1.51844e+04 -1.25852e+05 3.11696e+04 -9.46819e+04 Temperature Pressure (bar) Constr. rmsd 2.98152e+02 -3.26743e+01 1.97976e-04 DD step 4686499 load imb.: force 20.2% Step Time Lambda 4686500 93730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12213e+03 1.24402e+04 2.75643e+01 5.51029e+01 -9.13284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51925e+04 -1.54715e+04 -1.26348e+05 3.16276e+04 -9.47199e+04 Temperature Pressure (bar) Constr. rmsd 3.02533e+02 4.21483e+01 2.05846e-04 DD step 4686999 load imb.: force 19.5% Step Time Lambda 4687000 93740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14708e+03 1.25073e+04 3.36715e+01 6.41182e+01 -9.14217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56783e+04 -1.52739e+04 -1.26622e+05 3.15535e+04 -9.50682e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 5.79566e+01 1.98308e-04 DD step 4687499 load imb.: force 21.3% Step Time Lambda 4687500 93750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05345e+03 1.20532e+04 3.67850e+01 6.02874e+01 -9.13461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46949e+04 -1.51033e+04 -1.25941e+05 3.10660e+04 -9.48745e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 -6.89455e+01 1.89345e-04 DD step 4687999 load imb.: force 18.6% Step Time Lambda 4688000 93760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01231e+03 1.22632e+04 2.85194e+01 5.53604e+01 -9.09922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47367e+04 -1.52866e+04 -1.25656e+05 3.17417e+04 -9.39144e+04 Temperature Pressure (bar) Constr. rmsd 3.03625e+02 -6.17239e+01 2.14535e-04 DD step 4688499 load imb.: force 18.3% Step Time Lambda 4688500 93770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03647e+03 1.23261e+04 2.97201e+01 6.06185e+01 -9.15432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48673e+04 -1.52943e+04 -1.26252e+05 3.17060e+04 -9.45458e+04 Temperature Pressure (bar) Constr. rmsd 3.03284e+02 -1.65347e+01 1.90677e-04 DD step 4688999 load imb.: force 16.5% Step Time Lambda 4689000 93780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13734e+03 1.24165e+04 4.06513e+01 7.13867e+01 -9.15785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48178e+04 -1.53252e+04 -1.26056e+05 3.13121e+04 -9.47436e+04 Temperature Pressure (bar) Constr. rmsd 2.99515e+02 -5.92124e+00 2.05512e-04 DD step 4689499 load imb.: force 22.0% Step Time Lambda 4689500 93790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10910e+03 1.23937e+04 3.25188e+01 4.62340e+01 -9.13474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54097e+04 -1.53275e+04 -1.26503e+05 3.14173e+04 -9.50857e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 -4.71285e+01 1.95938e-04 DD step 4689999 load imb.: force 18.6% Step Time Lambda 4690000 93800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22606e+03 1.22646e+04 4.13758e+01 5.63328e+01 -9.13769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52794e+04 -1.53818e+04 -1.26450e+05 3.15882e+04 -9.48615e+04 Temperature Pressure (bar) Constr. rmsd 3.02156e+02 1.66584e+01 1.93854e-04 DD step 4690499 load imb.: force 19.9% Step Time Lambda 4690500 93810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11460e+03 1.22157e+04 4.11024e+01 5.57135e+01 -9.10856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45017e+04 -1.51428e+04 -1.25303e+05 3.09109e+04 -9.43922e+04 Temperature Pressure (bar) Constr. rmsd 2.95678e+02 -6.99603e+01 1.86012e-04 DD step 4690999 load imb.: force 20.5% Step Time Lambda 4691000 93820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01383e+03 1.23722e+04 3.63361e+01 5.21918e+01 -9.09061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48691e+04 -1.53748e+04 -1.25675e+05 3.14372e+04 -9.42382e+04 Temperature Pressure (bar) Constr. rmsd 3.00713e+02 -3.39534e+01 1.91163e-04 DD step 4691499 load imb.: force 20.6% Step Time Lambda 4691500 93830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03338e+03 1.23532e+04 2.42474e+01 5.34215e+01 -9.14733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52263e+04 -1.53168e+04 -1.26552e+05 3.13464e+04 -9.52057e+04 Temperature Pressure (bar) Constr. rmsd 2.99844e+02 -6.88352e+01 2.03549e-04 DD step 4691999 load imb.: force 19.9% Step Time Lambda 4692000 93840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00564e+03 1.19599e+04 2.57354e+01 6.30530e+01 -9.11775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42395e+04 -1.49895e+04 -1.25352e+05 3.12246e+04 -9.41276e+04 Temperature Pressure (bar) Constr. rmsd 2.98679e+02 -4.81289e+01 1.91120e-04 DD step 4692499 load imb.: force 17.0% Step Time Lambda 4692500 93850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05697e+03 1.21951e+04 4.07674e+01 7.72804e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46150e+04 -1.51719e+04 -1.25546e+05 3.12503e+04 -9.42954e+04 Temperature Pressure (bar) Constr. rmsd 2.98924e+02 -5.78440e+01 1.85181e-04 DD step 4692999 load imb.: force 19.1% Step Time Lambda 4693000 93860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98592e+03 1.21531e+04 4.85584e+01 6.01749e+01 -9.10090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46851e+04 -1.51267e+04 -1.25573e+05 3.13116e+04 -9.42615e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 -2.61320e+00 1.92732e-04 DD step 4693499 load imb.: force 19.6% Step Time Lambda 4693500 93870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78749e+03 1.22242e+04 2.12934e+01 7.27781e+01 -9.16889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44692e+04 -1.52016e+04 -1.26254e+05 3.16694e+04 -9.45845e+04 Temperature Pressure (bar) Constr. rmsd 3.02933e+02 -6.49501e+01 1.99975e-04 DD step 4693999 load imb.: force 18.5% Step Time Lambda 4694000 93880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09871e+03 1.22047e+04 4.05228e+01 6.55641e+01 -9.16918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46669e+04 -1.52673e+04 -1.26216e+05 3.13166e+04 -9.48999e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 -1.64466e+02 1.99088e-04 DD step 4694499 load imb.: force 19.2% Step Time Lambda 4694500 93890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19747e+03 1.22453e+04 3.69000e+01 6.22362e+01 -9.14259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52192e+04 -1.53073e+04 -1.26410e+05 3.12392e+04 -9.51712e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 -1.38058e+00 1.90295e-04 DD step 4694999 load imb.: force 19.0% Step Time Lambda 4695000 93900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95858e+03 1.21247e+04 6.17941e+01 4.87663e+01 -9.07357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55239e+04 -1.52277e+04 -1.26293e+05 3.15468e+04 -9.47467e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 1.11021e+02 1.90851e-04 DD step 4695499 load imb.: force 19.5% Step Time Lambda 4695500 93910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97330e+03 1.21802e+04 3.80422e+01 5.96905e+01 -9.12145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47265e+04 -1.52985e+04 -1.25988e+05 3.13797e+04 -9.46086e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 -1.12231e+02 1.97317e-04 DD step 4695999 load imb.: force 19.7% Step Time Lambda 4696000 93920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09987e+03 1.24583e+04 2.06153e+01 7.59202e+01 -9.12605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50968e+04 -1.53956e+04 -1.26098e+05 3.14950e+04 -9.46032e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 -5.57441e+00 1.99746e-04 DD step 4696499 load imb.: force 19.7% Step Time Lambda 4696500 93930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37738e+03 1.22644e+04 4.12753e+01 4.48231e+01 -9.07008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46929e+04 -1.52290e+04 -1.24895e+05 3.13943e+04 -9.35005e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 2.61469e+01 1.99195e-04 DD step 4696999 load imb.: force 20.4% Step Time Lambda 4697000 93940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99104e+03 1.21865e+04 3.89466e+01 6.70524e+01 -9.12626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50904e+04 -1.51693e+04 -1.26239e+05 3.13475e+04 -9.48913e+04 Temperature Pressure (bar) Constr. rmsd 2.99854e+02 -2.38892e+01 2.01316e-04 DD step 4697499 load imb.: force 20.4% Step Time Lambda 4697500 93950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11131e+03 1.23962e+04 2.50386e+01 6.32628e+01 -9.11041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49483e+04 -1.54542e+04 -1.25911e+05 3.16308e+04 -9.42801e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 2.74687e+01 1.93003e-04 DD step 4697999 load imb.: force 22.2% Step Time Lambda 4698000 93960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03206e+03 1.24494e+04 4.04457e+01 4.19963e+01 -9.13016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60709e+04 -1.54293e+04 -1.27238e+05 3.16289e+04 -9.56089e+04 Temperature Pressure (bar) Constr. rmsd 3.02546e+02 -2.70575e+01 2.02742e-04 DD step 4698499 load imb.: force 20.3% Step Time Lambda 4698500 93970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97146e+03 1.23787e+04 3.07141e+01 5.38012e+01 -9.15649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52190e+04 -1.52545e+04 -1.26604e+05 3.10609e+04 -9.55429e+04 Temperature Pressure (bar) Constr. rmsd 2.97112e+02 2.80577e+01 1.96041e-04 DD step 4698999 load imb.: force 19.4% Step Time Lambda 4699000 93980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10642e+03 1.21986e+04 3.80747e+01 4.15837e+01 -9.07668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46928e+04 -1.52892e+04 -1.25364e+05 3.12293e+04 -9.41349e+04 Temperature Pressure (bar) Constr. rmsd 2.98723e+02 6.07317e+01 1.95793e-04 DD step 4699499 load imb.: force 20.8% Step Time Lambda 4699500 93990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15561e+03 1.21707e+04 2.12971e+01 5.55639e+01 -9.14964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46079e+04 -1.52193e+04 -1.25920e+05 3.13684e+04 -9.45521e+04 Temperature Pressure (bar) Constr. rmsd 3.00054e+02 -7.67787e+01 2.05994e-04 DD step 4699999 load imb.: force 21.5% Step Time Lambda 4700000 94000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98630e+03 1.21516e+04 2.99513e+01 6.95307e+01 -9.12994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49179e+04 -1.52057e+04 -1.26186e+05 3.15717e+04 -9.46138e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 -6.93754e+01 1.86455e-04 DD step 4700499 load imb.: force 17.5% Step Time Lambda 4700500 94010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08539e+03 1.23725e+04 4.76863e+01 4.66210e+01 -9.13584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48737e+04 -1.53670e+04 -1.26047e+05 3.13742e+04 -9.46727e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 -8.77672e+01 1.91190e-04 DD step 4700999 load imb.: force 22.0% Step Time Lambda 4701000 94020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19823e+03 1.21088e+04 3.08754e+01 4.61412e+01 -9.09672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45577e+04 -1.53177e+04 -1.25459e+05 3.13025e+04 -9.41560e+04 Temperature Pressure (bar) Constr. rmsd 2.99424e+02 -1.03881e+02 1.91936e-04 DD step 4701499 load imb.: force 19.4% Step Time Lambda 4701500 94030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05044e+03 1.23917e+04 4.89789e+01 5.63802e+01 -9.10759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52831e+04 -1.53016e+04 -1.26113e+05 3.20835e+04 -9.40296e+04 Temperature Pressure (bar) Constr. rmsd 3.06895e+02 9.34629e+01 2.12231e-04 DD step 4701999 load imb.: force 19.2% Step Time Lambda 4702000 94040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07599e+03 1.20990e+04 2.75034e+01 4.79887e+01 -9.08268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48044e+04 -1.52874e+04 -1.25668e+05 3.17763e+04 -9.38919e+04 Temperature Pressure (bar) Constr. rmsd 3.03955e+02 6.60995e+01 1.95307e-04 DD step 4702499 load imb.: force 21.4% Step Time Lambda 4702500 94050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07351e+03 1.22278e+04 4.64018e+01 7.33790e+01 -9.17744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48634e+04 -1.53919e+04 -1.26609e+05 3.18012e+04 -9.48074e+04 Temperature Pressure (bar) Constr. rmsd 3.04194e+02 6.97350e+01 2.01294e-04 DD step 4702999 load imb.: force 18.1% Step Time Lambda 4703000 94060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04379e+03 1.23936e+04 3.95513e+01 7.32227e+01 -9.18045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45171e+04 -1.52398e+04 -1.26011e+05 3.10548e+04 -9.49565e+04 Temperature Pressure (bar) Constr. rmsd 2.97054e+02 -3.62918e+01 1.96970e-04 DD step 4703499 load imb.: force 19.2% Step Time Lambda 4703500 94070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13346e+03 1.24223e+04 4.94419e+01 5.05152e+01 -9.07042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59007e+04 -1.53408e+04 -1.26290e+05 3.17050e+04 -9.45851e+04 Temperature Pressure (bar) Constr. rmsd 3.03274e+02 5.17276e-01 1.98670e-04 DD step 4703999 load imb.: force 17.2% Step Time Lambda 4704000 94080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91148e+03 1.18980e+04 4.27442e+01 6.17897e+01 -9.02223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48891e+04 -1.51355e+04 -1.25333e+05 3.10137e+04 -9.43192e+04 Temperature Pressure (bar) Constr. rmsd 2.96661e+02 9.73160e+01 1.91664e-04 DD step 4704499 load imb.: force 18.8% Step Time Lambda 4704500 94090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00923e+03 1.24001e+04 3.38231e+01 4.51036e+01 -9.13645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55291e+04 -1.53859e+04 -1.26791e+05 3.08722e+04 -9.59190e+04 Temperature Pressure (bar) Constr. rmsd 2.95308e+02 -5.66295e+01 1.90395e-04 DD step 4704999 load imb.: force 19.0% Step Time Lambda 4705000 94100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17129e+03 1.22134e+04 3.33366e+01 6.35890e+01 -9.14226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47345e+04 -1.52108e+04 -1.25886e+05 3.11572e+04 -9.47291e+04 Temperature Pressure (bar) Constr. rmsd 2.98034e+02 -4.54042e+01 1.88229e-04 DD step 4705499 load imb.: force 20.9% Step Time Lambda 4705500 94110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87750e+03 1.20762e+04 2.83968e+01 6.36823e+01 -9.08711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53321e+04 -1.51898e+04 -1.26347e+05 3.17209e+04 -9.46263e+04 Temperature Pressure (bar) Constr. rmsd 3.03426e+02 3.06374e+01 2.00328e-04 DD step 4705999 load imb.: force 16.8% Step Time Lambda 4706000 94120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14141e+03 1.22726e+04 1.90542e+01 6.26321e+01 -9.08656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45348e+04 -1.52929e+04 -1.25198e+05 3.09232e+04 -9.42744e+04 Temperature Pressure (bar) Constr. rmsd 2.95795e+02 4.46384e+01 2.00125e-04 DD step 4706499 load imb.: force 22.3% Step Time Lambda 4706500 94130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01002e+03 1.25367e+04 3.87987e+01 5.56817e+01 -9.12993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58393e+04 -1.54763e+04 -1.26974e+05 3.13984e+04 -9.55753e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -1.81446e+01 1.98440e-04 DD step 4706999 load imb.: force 21.2% Step Time Lambda 4707000 94140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11081e+03 1.23142e+04 2.93577e+01 5.65211e+01 -9.13568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48400e+04 -1.53190e+04 -1.26005e+05 3.16166e+04 -9.43883e+04 Temperature Pressure (bar) Constr. rmsd 3.02429e+02 2.47064e+01 2.02882e-04 DD step 4707499 load imb.: force 17.4% Step Time Lambda 4707500 94150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08864e+03 1.21687e+04 4.57367e+01 5.91871e+01 -9.17817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40343e+04 -1.52987e+04 -1.25752e+05 3.14132e+04 -9.43393e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 -1.22701e+01 1.89753e-04 DD step 4707999 load imb.: force 17.5% Step Time Lambda 4708000 94160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01863e+03 1.21494e+04 4.06327e+01 5.15906e+01 -9.09841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44799e+04 -1.51390e+04 -1.25343e+05 3.10283e+04 -9.43145e+04 Temperature Pressure (bar) Constr. rmsd 2.96801e+02 5.62195e+01 1.91453e-04 DD step 4708499 load imb.: force 21.1% Step Time Lambda 4708500 94170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96917e+03 1.21605e+04 4.47740e+01 7.43268e+01 -9.07829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44803e+04 -1.51607e+04 -1.25175e+05 3.12861e+04 -9.38890e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 -1.55757e+02 1.92099e-04 DD step 4708999 load imb.: force 18.6% Step Time Lambda 4709000 94180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00052e+03 1.22700e+04 4.36144e+01 7.74150e+01 -9.15662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45257e+04 -1.52101e+04 -1.25910e+05 3.19184e+04 -9.39920e+04 Temperature Pressure (bar) Constr. rmsd 3.05315e+02 -2.56732e+01 2.01037e-04 DD step 4709499 load imb.: force 22.6% Step Time Lambda 4709500 94190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93378e+03 1.24667e+04 4.03937e+01 5.63947e+01 -9.06125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51064e+04 -1.53283e+04 -1.25550e+05 3.15739e+04 -9.39761e+04 Temperature Pressure (bar) Constr. rmsd 3.02020e+02 5.69522e+01 1.92099e-04 DD step 4709999 load imb.: force 20.5% Step Time Lambda 4710000 94200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90539e+03 1.23337e+04 3.17948e+01 7.07571e+01 -9.12889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50463e+04 -1.50900e+04 -1.26084e+05 3.12518e+04 -9.48317e+04 Temperature Pressure (bar) Constr. rmsd 2.98939e+02 -2.00941e+00 1.95968e-04 DD step 4710499 load imb.: force 19.5% Step Time Lambda 4710500 94210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99677e+03 1.19638e+04 4.09132e+01 6.60275e+01 -9.07221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49128e+04 -1.50648e+04 -1.25632e+05 3.14853e+04 -9.41469e+04 Temperature Pressure (bar) Constr. rmsd 3.01172e+02 -6.48302e+00 1.99980e-04 DD step 4710999 load imb.: force 21.1% Step Time Lambda 4711000 94220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04310e+03 1.21156e+04 2.79446e+01 6.34312e+01 -9.16937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45079e+04 -1.52277e+04 -1.26179e+05 3.16138e+04 -9.45654e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 1.20048e+01 1.88153e-04 DD step 4711499 load imb.: force 18.4% Step Time Lambda 4711500 94230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04653e+03 1.23902e+04 5.31926e+01 8.35672e+01 -9.08314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53086e+04 -1.53524e+04 -1.25919e+05 3.13674e+04 -9.45515e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 3.81649e+00 1.99699e-04 DD step 4711999 load imb.: force 16.7% Step Time Lambda 4712000 94240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90433e+03 1.22272e+04 3.96779e+01 6.71586e+01 -9.10261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43332e+04 -1.51150e+04 -1.25236e+05 3.13194e+04 -9.39165e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 -4.86022e+01 1.94688e-04 DD step 4712499 load imb.: force 19.5% Step Time Lambda 4712500 94250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94831e+03 1.24371e+04 2.59548e+01 4.24166e+01 -9.11349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50824e+04 -1.52085e+04 -1.25972e+05 3.15785e+04 -9.43936e+04 Temperature Pressure (bar) Constr. rmsd 3.02064e+02 -5.76856e+01 1.90202e-04 DD step 4712999 load imb.: force 17.2% Step Time Lambda 4713000 94260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11488e+03 1.19947e+04 4.94298e+01 4.04452e+01 -9.15212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44927e+04 -1.50258e+04 -1.25840e+05 3.13705e+04 -9.44697e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 3.38594e+01 1.96475e-04 DD step 4713499 load imb.: force 22.0% Step Time Lambda 4713500 94270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24248e+03 1.25041e+04 2.34878e+01 7.04313e+01 -9.15389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50810e+04 -1.53977e+04 -1.26177e+05 3.11240e+04 -9.50531e+04 Temperature Pressure (bar) Constr. rmsd 2.97716e+02 3.28034e+01 2.09815e-04 DD step 4713999 load imb.: force 18.9% Step Time Lambda 4714000 94280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89895e+03 1.23125e+04 5.55357e+01 8.13620e+01 -9.13055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48335e+04 -1.51159e+04 -1.25907e+05 3.19017e+04 -9.40049e+04 Temperature Pressure (bar) Constr. rmsd 3.05155e+02 -9.14435e+00 2.02130e-04 DD step 4714499 load imb.: force 19.1% Step Time Lambda 4714500 94290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04392e+03 1.21899e+04 4.59847e+01 6.76136e+01 -9.13447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43700e+04 -1.51394e+04 -1.25507e+05 3.14750e+04 -9.40317e+04 Temperature Pressure (bar) Constr. rmsd 3.01073e+02 -4.83843e-02 2.06669e-04 DD step 4714999 load imb.: force 20.6% Step Time Lambda 4715000 94300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04939e+03 1.21953e+04 2.69820e+01 7.24595e+01 -9.12007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47730e+04 -1.51927e+04 -1.25822e+05 3.17872e+04 -9.40350e+04 Temperature Pressure (bar) Constr. rmsd 3.04060e+02 6.26317e+01 1.96297e-04 DD step 4715499 load imb.: force 16.4% Step Time Lambda 4715500 94310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10339e+03 1.22295e+04 2.99376e+01 7.83872e+01 -9.14154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45935e+04 -1.53091e+04 -1.25877e+05 3.14317e+04 -9.44450e+04 Temperature Pressure (bar) Constr. rmsd 3.00660e+02 3.85172e+01 1.86552e-04 DD step 4715999 load imb.: force 16.8% Step Time Lambda 4716000 94320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01620e+03 1.21333e+04 4.18116e+01 5.95026e+01 -9.12910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47651e+04 -1.50842e+04 -1.25889e+05 3.15354e+04 -9.43540e+04 Temperature Pressure (bar) Constr. rmsd 3.01652e+02 -3.87684e+00 1.89098e-04 DD step 4716499 load imb.: force 18.7% Step Time Lambda 4716500 94330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01333e+03 1.23754e+04 3.62324e+01 5.90344e+01 -9.05576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48410e+04 -1.53420e+04 -1.25257e+05 3.15370e+04 -9.37196e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 5.49909e+01 2.03771e-04 DD step 4716999 load imb.: force 17.9% Step Time Lambda 4717000 94340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13226e+03 1.22742e+04 2.85519e+01 6.67764e+01 -9.11511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49445e+04 -1.53259e+04 -1.25920e+05 3.16877e+04 -9.42320e+04 Temperature Pressure (bar) Constr. rmsd 3.03108e+02 5.14539e+01 1.97999e-04 DD step 4717499 load imb.: force 18.0% Step Time Lambda 4717500 94350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03088e+03 1.21769e+04 3.05142e+01 4.64314e+01 -9.10794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47921e+04 -1.52650e+04 -1.25852e+05 3.15245e+04 -9.43274e+04 Temperature Pressure (bar) Constr. rmsd 3.01547e+02 6.07681e+00 2.12812e-04 DD step 4717999 load imb.: force 21.2% Step Time Lambda 4718000 94360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23379e+03 1.23527e+04 4.10527e+01 6.01889e+01 -9.11604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58474e+04 -1.54081e+04 -1.26728e+05 3.17076e+04 -9.50206e+04 Temperature Pressure (bar) Constr. rmsd 3.03299e+02 -2.78734e+01 1.98559e-04 DD step 4718499 load imb.: force 18.5% Step Time Lambda 4718500 94370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12602e+03 1.22531e+04 3.21945e+01 6.16360e+01 -9.13255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44308e+04 -1.53142e+04 -1.25598e+05 3.15203e+04 -9.40773e+04 Temperature Pressure (bar) Constr. rmsd 3.01507e+02 6.05735e+01 1.87303e-04 DD step 4718999 load imb.: force 17.9% Step Time Lambda 4719000 94380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07900e+03 1.22773e+04 3.72998e+01 6.22960e+01 -9.12211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54131e+04 -1.51992e+04 -1.26378e+05 3.15197e+04 -9.48578e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 -3.55102e+01 1.94684e-04 DD step 4719499 load imb.: force 20.4% Step Time Lambda 4719500 94390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97452e+03 1.23148e+04 2.65096e+01 5.80557e+01 -9.11759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51379e+04 -1.51945e+04 -1.26134e+05 3.18445e+04 -9.42899e+04 Temperature Pressure (bar) Constr. rmsd 3.04608e+02 -4.50114e+01 2.01414e-04 DD step 4719999 load imb.: force 17.0% Step Time Lambda 4720000 94400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97460e+03 1.19959e+04 3.60071e+01 5.36261e+01 -9.14590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44703e+04 -1.52410e+04 -1.26110e+05 3.10838e+04 -9.50263e+04 Temperature Pressure (bar) Constr. rmsd 2.97332e+02 3.27321e+01 1.93153e-04 DD step 4720499 load imb.: force 18.4% Step Time Lambda 4720500 94410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18816e+03 1.20673e+04 6.41539e+01 5.64388e+01 -9.12768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45037e+04 -1.52314e+04 -1.25636e+05 3.10130e+04 -9.46228e+04 Temperature Pressure (bar) Constr. rmsd 2.96654e+02 6.40612e+01 1.81549e-04 DD step 4720999 load imb.: force 17.2% Step Time Lambda 4721000 94420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15661e+03 1.23300e+04 3.08686e+01 5.39564e+01 -9.06950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44782e+04 -1.52600e+04 -1.24862e+05 3.14897e+04 -9.33721e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 -1.87025e+01 1.99047e-04 DD step 4721499 load imb.: force 19.8% Step Time Lambda 4721500 94430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20508e+03 1.20898e+04 3.14025e+01 7.40445e+01 -9.10099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44775e+04 -1.51155e+04 -1.25203e+05 3.13805e+04 -9.38221e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 -2.88529e+01 2.08680e-04 DD step 4721999 load imb.: force 19.7% Step Time Lambda 4722000 94440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96733e+03 1.22185e+04 3.70145e+01 6.91346e+01 -9.06025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49097e+04 -1.51687e+04 -1.25389e+05 3.11306e+04 -9.42582e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 1.08812e+02 1.99507e-04 DD step 4722499 load imb.: force 18.7% Step Time Lambda 4722500 94450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05093e+03 1.22911e+04 4.33036e+01 6.40553e+01 -9.12409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47791e+04 -1.53076e+04 -1.25878e+05 3.12972e+04 -9.45810e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 -1.59406e+01 1.84510e-04 DD step 4722999 load imb.: force 18.1% Step Time Lambda 4723000 94460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98440e+03 1.21215e+04 3.17856e+01 6.16346e+01 -9.11572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48222e+04 -1.50705e+04 -1.25851e+05 3.13556e+04 -9.44950e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 -3.74861e+01 1.89826e-04 DD step 4723499 load imb.: force 18.7% Step Time Lambda 4723500 94470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14222e+03 1.23360e+04 2.61174e+01 7.73029e+01 -9.05565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52193e+04 -1.53423e+04 -1.25536e+05 3.13098e+04 -9.42267e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 -7.28587e-01 1.97970e-04 DD step 4723999 load imb.: force 23.1% Step Time Lambda 4724000 94480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97116e+03 1.23610e+04 4.35877e+01 5.90463e+01 -9.09401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49286e+04 -1.52943e+04 -1.25728e+05 3.08067e+04 -9.49215e+04 Temperature Pressure (bar) Constr. rmsd 2.94681e+02 1.97151e+00 1.92068e-04 DD step 4724499 load imb.: force 18.5% Step Time Lambda 4724500 94490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29590e+03 1.25128e+04 3.52145e+01 8.37199e+01 -9.05697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60377e+04 -1.54370e+04 -1.26117e+05 3.15095e+04 -9.46073e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 -2.28670e+00 1.93237e-04 DD step 4724999 load imb.: force 18.5% Step Time Lambda 4725000 94500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10707e+03 1.22009e+04 3.96136e+01 6.78553e+01 -9.12041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53043e+04 -1.52951e+04 -1.26388e+05 3.10792e+04 -9.53089e+04 Temperature Pressure (bar) Constr. rmsd 2.97288e+02 8.37350e+01 1.94648e-04 DD step 4725499 load imb.: force 17.4% Step Time Lambda 4725500 94510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13098e+03 1.22080e+04 3.32082e+01 4.76334e+01 -9.10946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46418e+04 -1.51474e+04 -1.25464e+05 3.13432e+04 -9.41208e+04 Temperature Pressure (bar) Constr. rmsd 2.99813e+02 -3.13930e+01 1.87401e-04 DD step 4725999 load imb.: force 22.0% Step Time Lambda 4726000 94520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04876e+03 1.21556e+04 3.76722e+01 6.29081e+01 -9.08806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50729e+04 -1.53280e+04 -1.25976e+05 3.08638e+04 -9.51126e+04 Temperature Pressure (bar) Constr. rmsd 2.95227e+02 -5.53773e+00 1.87046e-04 DD step 4726499 load imb.: force 18.8% Step Time Lambda 4726500 94530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01906e+03 1.22633e+04 3.66562e+01 7.45809e+01 -9.08973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51362e+04 -1.51968e+04 -1.25837e+05 3.15287e+04 -9.43080e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 -6.48596e+01 1.93421e-04 DD step 4726999 load imb.: force 21.3% Step Time Lambda 4727000 94540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17091e+03 1.23420e+04 4.44599e+01 3.97866e+01 -9.14725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53007e+04 -1.51947e+04 -1.26371e+05 3.13009e+04 -9.50699e+04 Temperature Pressure (bar) Constr. rmsd 2.99409e+02 9.23526e+00 1.94106e-04 DD step 4727499 load imb.: force 18.8% Step Time Lambda 4727500 94550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04068e+03 1.20456e+04 2.11113e+01 6.91160e+01 -9.11716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40061e+04 -1.49762e+04 -1.24977e+05 3.12644e+04 -9.37129e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 -3.24881e+01 1.99616e-04 DD step 4727999 load imb.: force 19.6% Step Time Lambda 4728000 94560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03997e+03 1.22458e+04 2.12394e+01 6.35572e+01 -9.09994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48124e+04 -1.52686e+04 -1.25710e+05 3.11468e+04 -9.45629e+04 Temperature Pressure (bar) Constr. rmsd 2.97935e+02 4.92114e+01 2.06282e-04 DD step 4728499 load imb.: force 18.2% Step Time Lambda 4728500 94570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03029e+03 1.22421e+04 3.71250e+01 6.45749e+01 -9.11680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50152e+04 -1.52537e+04 -1.26063e+05 3.10545e+04 -9.50082e+04 Temperature Pressure (bar) Constr. rmsd 2.97052e+02 -4.06996e+01 1.91075e-04 DD step 4728999 load imb.: force 16.9% Step Time Lambda 4729000 94580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15406e+03 1.22460e+04 1.81018e+01 4.80122e+01 -9.08083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51584e+04 -1.53018e+04 -1.25802e+05 3.15741e+04 -9.42282e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 -4.38097e+00 2.01307e-04 DD step 4729499 load imb.: force 20.4% Step Time Lambda 4729500 94590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02947e+03 1.22094e+04 2.50293e+01 8.07337e+01 -9.13394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48623e+04 -1.52814e+04 -1.26139e+05 3.09945e+04 -9.51440e+04 Temperature Pressure (bar) Constr. rmsd 2.96478e+02 -2.42136e+00 2.01998e-04 DD step 4729999 load imb.: force 19.1% Step Time Lambda 4730000 94600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89700e+03 1.21766e+04 2.59471e+01 6.59369e+01 -9.09818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51828e+04 -1.52068e+04 -1.26206e+05 3.09980e+04 -9.52079e+04 Temperature Pressure (bar) Constr. rmsd 2.96511e+02 1.34969e+01 1.88454e-04 DD step 4730499 load imb.: force 19.6% Step Time Lambda 4730500 94610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15142e+03 1.22715e+04 3.51147e+01 7.29851e+01 -9.17470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49294e+04 -1.51647e+04 -1.26310e+05 3.14318e+04 -9.48783e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 5.00107e+01 1.94823e-04 DD step 4730999 load imb.: force 18.6% Step Time Lambda 4731000 94620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11134e+03 1.23111e+04 2.66815e+01 6.23103e+01 -9.11536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45604e+04 -1.53069e+04 -1.25509e+05 3.12613e+04 -9.42480e+04 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 1.02914e+01 1.84278e-04 DD step 4731499 load imb.: force 18.9% Step Time Lambda 4731500 94630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12440e+03 1.21265e+04 2.56846e+01 5.72046e+01 -9.13716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47543e+04 -1.53000e+04 -1.26092e+05 3.16296e+04 -9.44625e+04 Temperature Pressure (bar) Constr. rmsd 3.02553e+02 -1.99965e+01 1.86124e-04 DD step 4731999 load imb.: force 18.8% Step Time Lambda 4732000 94640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92950e+03 1.22384e+04 2.99360e+01 7.91708e+01 -9.13713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47849e+04 -1.52405e+04 -1.26120e+05 3.10368e+04 -9.50829e+04 Temperature Pressure (bar) Constr. rmsd 2.96882e+02 7.90108e+01 1.94278e-04 DD step 4732499 load imb.: force 18.8% Step Time Lambda 4732500 94650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11193e+03 1.21992e+04 5.62399e+01 6.75675e+01 -9.11236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47896e+04 -1.52308e+04 -1.25709e+05 3.13824e+04 -9.43267e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 1.55576e+01 1.93016e-04 DD step 4732999 load imb.: force 17.9% Step Time Lambda 4733000 94660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17159e+03 1.21208e+04 3.26283e+01 6.85991e+01 -9.08231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43938e+04 -1.51916e+04 -1.25015e+05 3.13379e+04 -9.36771e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 1.07516e+02 1.89047e-04 DD step 4733499 load imb.: force 19.6% Step Time Lambda 4733500 94670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30071e+03 1.22828e+04 4.63336e+01 6.20647e+01 -9.13762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47901e+04 -1.53039e+04 -1.25778e+05 3.10760e+04 -9.47023e+04 Temperature Pressure (bar) Constr. rmsd 2.97257e+02 -7.54694e+01 1.95064e-04 DD step 4733999 load imb.: force 18.1% Step Time Lambda 4734000 94680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22214e+03 1.25250e+04 5.36207e+01 5.47139e+01 -9.10559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53400e+04 -1.54619e+04 -1.26002e+05 3.06524e+04 -9.53499e+04 Temperature Pressure (bar) Constr. rmsd 2.93205e+02 -2.12342e+01 1.84710e-04 DD step 4734499 load imb.: force 20.4% Step Time Lambda 4734500 94690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19628e+03 1.22268e+04 4.83982e+01 6.95006e+01 -9.14695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45986e+04 -1.53995e+04 -1.25927e+05 3.12331e+04 -9.46934e+04 Temperature Pressure (bar) Constr. rmsd 2.98759e+02 -3.40193e+01 2.00149e-04 DD step 4734999 load imb.: force 21.9% Step Time Lambda 4735000 94700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09956e+03 1.22718e+04 2.38336e+01 5.71268e+01 -9.09928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51300e+04 -1.53807e+04 -1.26051e+05 3.03675e+04 -9.56838e+04 Temperature Pressure (bar) Constr. rmsd 2.90480e+02 -3.29542e+01 1.91132e-04 DD step 4735499 load imb.: force 18.0% Step Time Lambda 4735500 94710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37132e+03 1.23039e+04 2.44515e+01 5.43877e+01 -9.17798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47236e+04 -1.52043e+04 -1.25954e+05 3.10669e+04 -9.48868e+04 Temperature Pressure (bar) Constr. rmsd 2.97170e+02 -3.29758e+01 1.93645e-04 DD step 4735999 load imb.: force 22.4% Step Time Lambda 4736000 94720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96789e+03 1.21197e+04 2.74409e+01 6.51721e+01 -9.12746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45437e+04 -1.51808e+04 -1.25819e+05 3.12054e+04 -9.46134e+04 Temperature Pressure (bar) Constr. rmsd 2.98495e+02 4.75771e+01 1.92684e-04 DD step 4736499 load imb.: force 17.6% Step Time Lambda 4736500 94730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99826e+03 1.21758e+04 2.34996e+01 4.37105e+01 -9.15627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44107e+04 -1.51892e+04 -1.25921e+05 3.15192e+04 -9.44020e+04 Temperature Pressure (bar) Constr. rmsd 3.01497e+02 1.95720e+01 2.02363e-04 DD step 4736999 load imb.: force 17.3% Step Time Lambda 4737000 94740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40343e+03 1.22410e+04 2.25846e+01 4.87962e+01 -9.10356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50939e+04 -1.54434e+04 -1.25857e+05 3.18374e+04 -9.40198e+04 Temperature Pressure (bar) Constr. rmsd 3.04540e+02 -6.22271e+00 1.86718e-04 DD step 4737499 load imb.: force 16.7% Step Time Lambda 4737500 94750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05012e+03 1.23388e+04 3.61826e+01 6.01852e+01 -9.07487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51286e+04 -1.52435e+04 -1.25635e+05 3.12432e+04 -9.43922e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 2.68569e+01 1.96957e-04 DD step 4737999 load imb.: force 17.2% Step Time Lambda 4738000 94760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05868e+03 1.24011e+04 2.67821e+01 6.80029e+01 -9.12284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50622e+04 -1.53045e+04 -1.26041e+05 3.16130e+04 -9.44275e+04 Temperature Pressure (bar) Constr. rmsd 3.02394e+02 -6.89761e+01 1.94404e-04 DD step 4738499 load imb.: force 16.3% Step Time Lambda 4738500 94770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34835e+03 1.23003e+04 4.37396e+01 5.77050e+01 -9.08907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52027e+04 -1.53251e+04 -1.25668e+05 3.13739e+04 -9.42944e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 4.59664e+01 1.92904e-04 DD step 4738999 load imb.: force 19.7% Step Time Lambda 4739000 94780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17372e+03 1.23825e+04 4.40297e+01 7.36005e+01 -9.09193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54486e+04 -1.53468e+04 -1.26041e+05 3.11422e+04 -9.48985e+04 Temperature Pressure (bar) Constr. rmsd 2.97891e+02 1.86918e+01 1.96626e-04 DD step 4739499 load imb.: force 17.2% Step Time Lambda 4739500 94790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98229e+03 1.23545e+04 3.37579e+01 5.03767e+01 -9.13906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47458e+04 -1.52370e+04 -1.25953e+05 3.15773e+04 -9.43752e+04 Temperature Pressure (bar) Constr. rmsd 3.02052e+02 -6.28974e+01 1.98970e-04 DD step 4739999 load imb.: force 19.5% Step Time Lambda 4740000 94800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14032e+03 1.23543e+04 2.84379e+01 6.64123e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50800e+04 -1.51678e+04 -1.25787e+05 3.15990e+04 -9.41881e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 -1.03624e+02 1.94844e-04 DD step 4740499 load imb.: force 19.0% Step Time Lambda 4740500 94810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00188e+03 1.22380e+04 2.02376e+01 5.21172e+01 -9.14397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50086e+04 -1.51237e+04 -1.26260e+05 3.15271e+04 -9.47327e+04 Temperature Pressure (bar) Constr. rmsd 3.01572e+02 5.40623e+01 1.87550e-04 DD step 4740999 load imb.: force 19.1% Step Time Lambda 4741000 94820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08085e+03 1.22264e+04 3.59402e+01 5.37264e+01 -9.18111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48893e+04 -1.52597e+04 -1.26563e+05 3.16502e+04 -9.49129e+04 Temperature Pressure (bar) Constr. rmsd 3.02750e+02 4.51317e+01 2.01263e-04 DD step 4741499 load imb.: force 18.7% Step Time Lambda 4741500 94830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14641e+03 1.21318e+04 2.01506e+01 8.20505e+01 -9.12065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51008e+04 -1.52174e+04 -1.26144e+05 3.11015e+04 -9.50428e+04 Temperature Pressure (bar) Constr. rmsd 2.97501e+02 -2.01601e+01 1.88858e-04 DD step 4741999 load imb.: force 21.2% Step Time Lambda 4742000 94840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21798e+03 1.21966e+04 3.75262e+01 5.44781e+01 -9.08846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52994e+04 -1.52824e+04 -1.25960e+05 3.11481e+04 -9.48117e+04 Temperature Pressure (bar) Constr. rmsd 2.97946e+02 -6.20059e+01 2.09380e-04 DD step 4742499 load imb.: force 22.5% Step Time Lambda 4742500 94850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03093e+03 1.22786e+04 2.37589e+01 6.43679e+01 -9.10385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48986e+04 -1.53448e+04 -1.25884e+05 3.16113e+04 -9.42730e+04 Temperature Pressure (bar) Constr. rmsd 3.02377e+02 7.10381e+00 1.89691e-04 DD step 4742999 load imb.: force 19.7% Step Time Lambda 4743000 94860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74370e+03 1.20787e+04 2.46615e+01 6.77890e+01 -9.07189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45482e+04 -1.50373e+04 -1.25390e+05 3.13882e+04 -9.40015e+04 Temperature Pressure (bar) Constr. rmsd 3.00243e+02 3.22921e+01 1.99199e-04 DD step 4743499 load imb.: force 19.8% Step Time Lambda 4743500 94870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12434e+03 1.21331e+04 2.82167e+01 8.12474e+01 -9.07320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51380e+04 -1.52631e+04 -1.25766e+05 3.16120e+04 -9.41543e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 1.29308e+02 2.03067e-04 DD step 4743999 load imb.: force 19.6% Step Time Lambda 4744000 94880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17983e+03 1.21593e+04 3.58298e+01 5.74424e+01 -9.14043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48585e+04 -1.51604e+04 -1.25991e+05 3.11218e+04 -9.48689e+04 Temperature Pressure (bar) Constr. rmsd 2.97695e+02 -3.37052e+00 1.96827e-04 DD step 4744499 load imb.: force 19.9% Step Time Lambda 4744500 94890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98497e+03 1.21772e+04 3.73917e+01 8.23468e+01 -9.13487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51685e+04 -1.52451e+04 -1.26480e+05 3.15296e+04 -9.49508e+04 Temperature Pressure (bar) Constr. rmsd 3.01596e+02 3.83684e+01 1.94273e-04 DD step 4744999 load imb.: force 21.8% Step Time Lambda 4745000 94900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92662e+03 1.23867e+04 2.74069e+01 7.01555e+01 -9.22243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45967e+04 -1.50643e+04 -1.26474e+05 3.13941e+04 -9.50803e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 -2.97799e+01 1.96058e-04 DD step 4745499 load imb.: force 20.3% Step Time Lambda 4745500 94910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92892e+03 1.23025e+04 3.69636e+01 7.35370e+01 -9.09123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49546e+04 -1.52916e+04 -1.25817e+05 3.11709e+04 -9.46456e+04 Temperature Pressure (bar) Constr. rmsd 2.98165e+02 -5.94705e+01 2.00300e-04 DD step 4745999 load imb.: force 21.2% Step Time Lambda 4746000 94920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25255e+03 1.23745e+04 2.88181e+01 7.47757e+01 -9.11781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50158e+04 -1.53749e+04 -1.25838e+05 3.16321e+04 -9.42060e+04 Temperature Pressure (bar) Constr. rmsd 3.02576e+02 -7.83019e+01 1.97917e-04 DD step 4746499 load imb.: force 19.9% Step Time Lambda 4746500 94930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24523e+03 1.21996e+04 3.08491e+01 6.31642e+01 -9.17622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46024e+04 -1.52703e+04 -1.26096e+05 3.09169e+04 -9.51792e+04 Temperature Pressure (bar) Constr. rmsd 2.95735e+02 -1.42142e+01 1.96818e-04 DD step 4746999 load imb.: force 20.3% Step Time Lambda 4747000 94940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12078e+03 1.21664e+04 2.58038e+01 5.48135e+01 -9.10832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46268e+04 -1.51789e+04 -1.25521e+05 3.20275e+04 -9.34935e+04 Temperature Pressure (bar) Constr. rmsd 3.06359e+02 5.59985e+01 1.87114e-04 DD step 4747499 load imb.: force 19.8% Step Time Lambda 4747500 94950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14121e+03 1.24856e+04 2.12345e+01 4.59752e+01 -9.11263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51079e+04 -1.53993e+04 -1.25940e+05 3.13054e+04 -9.46342e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 7.23362e+01 1.96124e-04 DD step 4747999 load imb.: force 18.0% Step Time Lambda 4748000 94960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88602e+03 1.21481e+04 2.85634e+01 4.86883e+01 -9.08182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47937e+04 -1.51476e+04 -1.25648e+05 3.14030e+04 -9.42451e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 6.24379e+01 2.00541e-04 DD step 4748499 load imb.: force 19.5% Step Time Lambda 4748500 94970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08175e+03 1.20373e+04 2.41486e+01 5.00383e+01 -9.11816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46225e+04 -1.52858e+04 -1.25897e+05 3.13866e+04 -9.45102e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 -1.11959e+01 1.81415e-04 DD step 4748999 load imb.: force 22.6% Step Time Lambda 4749000 94980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06357e+03 1.23072e+04 2.94500e+01 5.69573e+01 -9.11093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46570e+04 -1.53162e+04 -1.25625e+05 3.18219e+04 -9.38034e+04 Temperature Pressure (bar) Constr. rmsd 3.04392e+02 7.27384e+01 1.95806e-04 DD step 4749499 load imb.: force 20.5% Step Time Lambda 4749500 94990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96225e+03 1.23963e+04 3.41374e+01 6.46949e+01 -9.07810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54237e+04 -1.54260e+04 -1.26173e+05 3.14199e+04 -9.47534e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 -1.56957e+00 1.92600e-04 DD step 4749999 load imb.: force 20.7% Step Time Lambda 4750000 95000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21796e+03 1.21028e+04 4.31252e+01 4.23611e+01 -9.12639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48735e+04 -1.53676e+04 -1.26099e+05 3.13555e+04 -9.47432e+04 Temperature Pressure (bar) Constr. rmsd 2.99930e+02 -4.48120e+01 1.86564e-04 DD step 4750499 load imb.: force 26.6% Step Time Lambda 4750500 95010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27623e+03 1.19719e+04 2.31456e+01 5.14258e+01 -9.16765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49998e+04 -1.52417e+04 -1.26595e+05 3.09824e+04 -9.56130e+04 Temperature Pressure (bar) Constr. rmsd 2.96362e+02 6.33196e+01 1.95390e-04 DD step 4750999 load imb.: force 17.6% Step Time Lambda 4751000 95020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22448e+03 1.23139e+04 3.37959e+01 8.83382e+01 -9.11777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49479e+04 -1.52988e+04 -1.25764e+05 3.14934e+04 -9.42705e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 -1.30384e+01 2.02243e-04 DD step 4751499 load imb.: force 18.2% Step Time Lambda 4751500 95030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28370e+03 1.19648e+04 4.87694e+01 6.12661e+01 -9.09473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44817e+04 -1.51805e+04 -1.25251e+05 3.10407e+04 -9.42102e+04 Temperature Pressure (bar) Constr. rmsd 2.96920e+02 -4.88457e+01 1.90934e-04 DD step 4751999 load imb.: force 19.0% Step Time Lambda 4752000 95040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95070e+03 1.22593e+04 4.11341e+01 4.60986e+01 -9.08844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50188e+04 -1.52607e+04 -1.25867e+05 3.14707e+04 -9.43960e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 4.03122e+01 1.99239e-04 DD step 4752499 load imb.: force 19.4% Step Time Lambda 4752500 95050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08785e+03 1.23801e+04 4.13233e+01 9.08418e+01 -9.13065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53500e+04 -1.53521e+04 -1.26409e+05 3.17581e+04 -9.46504e+04 Temperature Pressure (bar) Constr. rmsd 3.03782e+02 4.32309e+01 2.03441e-04 DD step 4752999 load imb.: force 18.0% Step Time Lambda 4753000 95060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26114e+03 1.23360e+04 4.72625e+01 6.03617e+01 -9.16690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48092e+04 -1.53929e+04 -1.26166e+05 3.17851e+04 -9.43813e+04 Temperature Pressure (bar) Constr. rmsd 3.04040e+02 -4.91208e+01 1.93865e-04 DD step 4753499 load imb.: force 22.3% Step Time Lambda 4753500 95070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07713e+03 1.21073e+04 2.76001e+01 6.24364e+01 -9.10672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48662e+04 -1.52999e+04 -1.25959e+05 3.10279e+04 -9.49310e+04 Temperature Pressure (bar) Constr. rmsd 2.96797e+02 -5.03209e+01 1.87057e-04 DD step 4753999 load imb.: force 17.2% Step Time Lambda 4754000 95080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99471e+03 1.23682e+04 2.95171e+01 5.98875e+01 -9.12317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56364e+04 -1.53084e+04 -1.26724e+05 3.13846e+04 -9.53396e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 3.27186e+01 2.01703e-04 DD step 4754499 load imb.: force 17.2% Step Time Lambda 4754500 95090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12138e+03 1.24863e+04 4.65926e+01 6.31587e+01 -9.11878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52010e+04 -1.55226e+04 -1.26194e+05 3.12756e+04 -9.49184e+04 Temperature Pressure (bar) Constr. rmsd 2.99166e+02 -1.73058e+00 2.01404e-04 DD step 4754999 load imb.: force 18.9% Step Time Lambda 4755000 95100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15435e+03 1.24923e+04 2.47285e+01 7.12321e+01 -9.14309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50542e+04 -1.53979e+04 -1.26140e+05 3.13618e+04 -9.47787e+04 Temperature Pressure (bar) Constr. rmsd 2.99990e+02 4.26550e+01 1.98074e-04 DD step 4755499 load imb.: force 18.7% Step Time Lambda 4755500 95110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01522e+03 1.23244e+04 4.54497e+01 5.90646e+01 -9.08977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55607e+04 -1.53693e+04 -1.26384e+05 3.08977e+04 -9.54859e+04 Temperature Pressure (bar) Constr. rmsd 2.95552e+02 1.78141e+01 2.04946e-04 DD step 4755999 load imb.: force 17.8% Step Time Lambda 4756000 95120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02989e+03 1.21117e+04 3.18755e+01 5.68177e+01 -9.11611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48115e+04 -1.53235e+04 -1.26066e+05 3.12287e+04 -9.48371e+04 Temperature Pressure (bar) Constr. rmsd 2.98718e+02 -8.32777e+01 1.98178e-04 DD step 4756499 load imb.: force 18.9% Step Time Lambda 4756500 95130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26636e+03 1.23254e+04 4.11089e+01 6.35114e+01 -9.11071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50120e+04 -1.54208e+04 -1.25844e+05 3.14162e+04 -9.44272e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 1.38980e+01 2.15754e-04 DD step 4756999 load imb.: force 20.7% Step Time Lambda 4757000 95140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99197e+03 1.22499e+04 5.00344e+01 5.62486e+01 -9.05042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50676e+04 -1.52450e+04 -1.25469e+05 3.14160e+04 -9.40525e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 9.21908e+01 1.89918e-04 DD step 4757499 load imb.: force 21.0% Step Time Lambda 4757500 95150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33953e+03 1.21594e+04 3.22730e+01 5.97614e+01 -9.11173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50471e+04 -1.53781e+04 -1.25952e+05 3.10963e+04 -9.48552e+04 Temperature Pressure (bar) Constr. rmsd 2.97451e+02 5.67427e+01 1.96141e-04 DD step 4757999 load imb.: force 22.7% Step Time Lambda 4758000 95160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99404e+03 1.18729e+04 3.08836e+01 6.81145e+01 -9.11977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44386e+04 -1.50801e+04 -1.25750e+05 3.16021e+04 -9.41484e+04 Temperature Pressure (bar) Constr. rmsd 3.02289e+02 5.32595e+01 1.85219e-04 DD step 4758499 load imb.: force 21.5% Step Time Lambda 4758500 95170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07906e+03 1.21353e+04 2.76042e+01 5.93941e+01 -9.13201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44735e+04 -1.53298e+04 -1.25822e+05 3.12465e+04 -9.45756e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 -1.63308e+01 2.00060e-04 DD step 4758999 load imb.: force 17.2% Step Time Lambda 4759000 95180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85902e+03 1.21437e+04 2.70042e+01 5.82479e+01 -9.08941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47097e+04 -1.52207e+04 -1.25737e+05 3.13192e+04 -9.44173e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 2.50002e+01 1.88545e-04 DD step 4759499 load imb.: force 20.5% Step Time Lambda 4759500 95190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10998e+03 1.21573e+04 3.46048e+01 7.44159e+01 -9.13541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50234e+04 -1.51884e+04 -1.26190e+05 3.11733e+04 -9.50164e+04 Temperature Pressure (bar) Constr. rmsd 2.98187e+02 3.45549e+01 1.99277e-04 DD step 4759999 load imb.: force 20.5% Step Time Lambda 4760000 95200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91275e+03 1.23292e+04 4.71485e+01 5.29441e+01 -9.13590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53353e+04 -1.52711e+04 -1.26623e+05 3.13841e+04 -9.52393e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 2.23141e+01 2.03818e-04 DD step 4760499 load imb.: force 21.8% Step Time Lambda 4760500 95210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99993e+03 1.23518e+04 2.92249e+01 5.88045e+01 -9.14179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51198e+04 -1.54160e+04 -1.26514e+05 3.15651e+04 -9.49488e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 6.32043e+00 2.08988e-04 DD step 4760999 load imb.: force 17.9% Step Time Lambda 4761000 95220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98146e+03 1.21220e+04 3.26315e+01 5.83335e+01 -9.12074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43465e+04 -1.52330e+04 -1.25592e+05 3.16362e+04 -9.39562e+04 Temperature Pressure (bar) Constr. rmsd 3.02615e+02 2.82127e+01 2.00258e-04 DD step 4761499 load imb.: force 21.3% Step Time Lambda 4761500 95230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19678e+03 1.22465e+04 3.41919e+01 7.47175e+01 -9.12258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45915e+04 -1.52760e+04 -1.25541e+05 3.14647e+04 -9.40765e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 -2.39120e+01 1.97164e-04 DD step 4761999 load imb.: force 26.0% Step Time Lambda 4762000 95240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03740e+03 1.23546e+04 5.09565e+01 6.06481e+01 -9.10349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51694e+04 -1.53178e+04 -1.26018e+05 3.15599e+04 -9.44585e+04 Temperature Pressure (bar) Constr. rmsd 3.01886e+02 8.44885e+01 2.04990e-04 DD step 4762499 load imb.: force 18.9% Step Time Lambda 4762500 95250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14245e+03 1.22517e+04 2.87138e+01 6.28304e+01 -9.09591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52626e+04 -1.53522e+04 -1.26088e+05 3.15474e+04 -9.45407e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 -1.80787e+00 1.99329e-04 DD step 4762999 load imb.: force 18.9% Step Time Lambda 4763000 95260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20046e+03 1.23212e+04 4.54011e+01 8.62972e+01 -9.11001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58320e+04 -1.55046e+04 -1.26783e+05 3.16635e+04 -9.51197e+04 Temperature Pressure (bar) Constr. rmsd 3.02877e+02 -6.24077e+01 2.03333e-04 DD step 4763499 load imb.: force 18.8% Step Time Lambda 4763500 95270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08720e+03 1.24678e+04 3.56551e+01 5.09392e+01 -9.11389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53287e+04 -1.53690e+04 -1.26195e+05 3.14769e+04 -9.47181e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 -1.19914e+01 1.98254e-04 DD step 4763999 load imb.: force 19.3% Step Time Lambda 4764000 95280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11896e+03 1.22899e+04 3.02724e+01 7.08703e+01 -9.09098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49228e+04 -1.53610e+04 -1.25684e+05 3.16906e+04 -9.39930e+04 Temperature Pressure (bar) Constr. rmsd 3.03136e+02 -5.99995e+01 1.99190e-04 DD step 4764499 load imb.: force 22.3% Step Time Lambda 4764500 95290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05715e+03 1.21699e+04 4.39313e+01 8.87203e+01 -9.07758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52122e+04 -1.52890e+04 -1.25917e+05 3.09954e+04 -9.49220e+04 Temperature Pressure (bar) Constr. rmsd 2.96486e+02 6.99447e+00 1.90660e-04 DD step 4764999 load imb.: force 21.2% Step Time Lambda 4765000 95300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05121e+03 1.21140e+04 3.30950e+01 5.93839e+01 -9.12883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46025e+04 -1.52843e+04 -1.25917e+05 3.11004e+04 -9.48169e+04 Temperature Pressure (bar) Constr. rmsd 2.97491e+02 7.08622e+01 1.95755e-04 DD step 4765499 load imb.: force 20.4% Step Time Lambda 4765500 95310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95366e+03 1.22432e+04 2.70571e+01 6.01520e+01 -9.12093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46813e+04 -1.52763e+04 -1.25883e+05 3.13134e+04 -9.45694e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 1.88102e+01 1.99015e-04 DD step 4765999 load imb.: force 19.8% Step Time Lambda 4766000 95320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14956e+03 1.21191e+04 2.01249e+01 6.84443e+01 -9.17009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47206e+04 -1.53431e+04 -1.26407e+05 3.15355e+04 -9.48718e+04 Temperature Pressure (bar) Constr. rmsd 3.01653e+02 -2.41116e+01 2.05829e-04 DD step 4766499 load imb.: force 24.9% Step Time Lambda 4766500 95330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98394e+03 1.21004e+04 3.94683e+01 4.44554e+01 -9.10565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45096e+04 -1.51631e+04 -1.25561e+05 3.13802e+04 -9.41807e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 5.00703e+01 1.98211e-04 DD step 4766999 load imb.: force 23.5% Step Time Lambda 4767000 95340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98244e+03 1.22470e+04 3.35996e+01 7.28221e+01 -9.11703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46481e+04 -1.53196e+04 -1.25802e+05 3.15365e+04 -9.42656e+04 Temperature Pressure (bar) Constr. rmsd 3.01662e+02 1.52703e+01 1.88975e-04 DD step 4767499 load imb.: force 20.7% Step Time Lambda 4767500 95350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18212e+03 1.21733e+04 3.60784e+01 4.94193e+01 -9.11585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49139e+04 -1.52481e+04 -1.25880e+05 3.07996e+04 -9.50799e+04 Temperature Pressure (bar) Constr. rmsd 2.94613e+02 1.01904e+02 1.97121e-04 DD step 4767999 load imb.: force 22.0% Step Time Lambda 4768000 95360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17414e+03 1.23252e+04 3.40717e+01 6.11986e+01 -9.10843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51852e+04 -1.53179e+04 -1.25993e+05 3.16238e+04 -9.43689e+04 Temperature Pressure (bar) Constr. rmsd 3.02497e+02 2.75858e+00 1.92586e-04 DD step 4768499 load imb.: force 17.9% Step Time Lambda 4768500 95370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14296e+03 1.21202e+04 3.10096e+01 5.28512e+01 -9.14401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44729e+04 -1.52864e+04 -1.25852e+05 3.12638e+04 -9.45885e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 1.05711e+02 1.98212e-04 DD step 4768999 load imb.: force 18.0% Step Time Lambda 4769000 95380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05265e+03 1.21534e+04 3.87496e+01 6.30283e+01 -9.13106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47108e+04 -1.53263e+04 -1.26040e+05 3.18567e+04 -9.41831e+04 Temperature Pressure (bar) Constr. rmsd 3.04725e+02 -3.73532e+01 1.81863e-04 DD step 4769499 load imb.: force 23.5% Step Time Lambda 4769500 95390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13295e+03 1.21208e+04 4.83816e+01 6.09928e+01 -9.10698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50081e+04 -1.53319e+04 -1.26047e+05 3.11387e+04 -9.49079e+04 Temperature Pressure (bar) Constr. rmsd 2.97857e+02 -4.45393e+01 1.89126e-04 DD step 4769999 load imb.: force 26.3% Step Time Lambda 4770000 95400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04806e+03 1.22201e+04 4.10244e+01 5.66839e+01 -9.15691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53986e+04 -1.53173e+04 -1.26919e+05 3.16891e+04 -9.52300e+04 Temperature Pressure (bar) Constr. rmsd 3.03122e+02 6.56073e+01 2.01573e-04 DD step 4770499 load imb.: force 22.0% Step Time Lambda 4770500 95410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02680e+03 1.23251e+04 6.30146e+01 6.59090e+01 -9.07239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51007e+04 -1.53169e+04 -1.25661e+05 3.14148e+04 -9.42458e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 4.63737e+01 1.86109e-04 DD step 4770999 load imb.: force 22.8% Step Time Lambda 4771000 95420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04353e+03 1.23174e+04 4.53659e+01 5.69880e+01 -9.12940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50393e+04 -1.52866e+04 -1.26157e+05 3.16954e+04 -9.44612e+04 Temperature Pressure (bar) Constr. rmsd 3.03182e+02 2.01710e+01 1.95750e-04 DD step 4771499 load imb.: force 20.6% Step Time Lambda 4771500 95430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03390e+03 1.21857e+04 4.17857e+01 9.16204e+01 -9.15804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45725e+04 -1.51945e+04 -1.25994e+05 3.13085e+04 -9.46859e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 -1.45915e-01 1.88972e-04 DD step 4771999 load imb.: force 16.5% Step Time Lambda 4772000 95440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11513e+03 1.22436e+04 2.91105e+01 5.83432e+01 -9.14030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51176e+04 -1.52192e+04 -1.26294e+05 3.09649e+04 -9.53286e+04 Temperature Pressure (bar) Constr. rmsd 2.96195e+02 3.53794e+01 1.97518e-04 DD step 4772499 load imb.: force 19.3% Step Time Lambda 4772500 95450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94165e+03 1.22864e+04 5.05926e+01 6.84174e+01 -9.10999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55238e+04 -1.52011e+04 -1.26478e+05 3.08670e+04 -9.56108e+04 Temperature Pressure (bar) Constr. rmsd 2.95258e+02 -1.63318e+01 2.03002e-04 DD step 4772999 load imb.: force 19.8% Step Time Lambda 4773000 95460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11847e+03 1.24717e+04 3.29449e+01 6.63117e+01 -9.14802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51806e+04 -1.52559e+04 -1.26227e+05 3.11651e+04 -9.50623e+04 Temperature Pressure (bar) Constr. rmsd 2.98109e+02 7.36451e+01 1.96631e-04 DD step 4773499 load imb.: force 20.6% Step Time Lambda 4773500 95470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00217e+03 1.22729e+04 4.56124e+01 5.87115e+01 -9.08016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46389e+04 -1.52042e+04 -1.25265e+05 3.13826e+04 -9.38828e+04 Temperature Pressure (bar) Constr. rmsd 3.00189e+02 4.58851e+01 1.96107e-04 DD step 4773999 load imb.: force 22.1% Step Time Lambda 4774000 95480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01529e+03 1.22183e+04 6.07197e+01 8.37578e+01 -9.10436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49985e+04 -1.53015e+04 -1.25965e+05 3.11552e+04 -9.48103e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 4.56596e+01 1.97804e-04 DD step 4774499 load imb.: force 19.9% Step Time Lambda 4774500 95490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11084e+03 1.23610e+04 3.38721e+01 7.49953e+01 -9.10105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43810e+04 -1.54336e+04 -1.25244e+05 3.09791e+04 -9.42653e+04 Temperature Pressure (bar) Constr. rmsd 2.96330e+02 -1.50364e+02 1.96794e-04 DD step 4774999 load imb.: force 19.8% Step Time Lambda 4775000 95500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18788e+03 1.22756e+04 5.21297e+01 7.64515e+01 -9.13786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55701e+04 -1.53614e+04 -1.26718e+05 3.14009e+04 -9.53171e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 -1.79991e+01 1.94472e-04 DD step 4775499 load imb.: force 18.2% Step Time Lambda 4775500 95510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27664e+03 1.23217e+04 3.62687e+01 7.35602e+01 -9.09588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52319e+04 -1.53453e+04 -1.25828e+05 3.11515e+04 -9.46764e+04 Temperature Pressure (bar) Constr. rmsd 2.97979e+02 1.01463e+02 1.94943e-04 DD step 4775999 load imb.: force 19.2% Step Time Lambda 4776000 95520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19674e+03 1.19640e+04 5.64965e+01 5.93397e+01 -9.09363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46983e+04 -1.52219e+04 -1.25580e+05 3.17535e+04 -9.38264e+04 Temperature Pressure (bar) Constr. rmsd 3.03738e+02 1.86470e+00 2.02740e-04 DD step 4776499 load imb.: force 20.3% Step Time Lambda 4776500 95530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05998e+03 1.22978e+04 4.12079e+01 4.63601e+01 -9.11705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53900e+04 -1.53546e+04 -1.26470e+05 3.12219e+04 -9.52478e+04 Temperature Pressure (bar) Constr. rmsd 2.98653e+02 -5.34587e+01 1.97551e-04 DD step 4776999 load imb.: force 19.4% Step Time Lambda 4777000 95540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21122e+03 1.22395e+04 4.68873e+01 6.27629e+01 -9.03103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52301e+04 -1.52885e+04 -1.25268e+05 3.09118e+04 -9.43567e+04 Temperature Pressure (bar) Constr. rmsd 2.95686e+02 3.32529e+01 2.10505e-04 DD step 4777499 load imb.: force 20.3% Step Time Lambda 4777500 95550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94075e+03 1.21718e+04 2.55081e+01 4.82394e+01 -9.11994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48143e+04 -1.53453e+04 -1.26173e+05 3.15430e+04 -9.46298e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 5.86856e+01 1.98287e-04 DD step 4777999 load imb.: force 18.3% Step Time Lambda 4778000 95560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06810e+03 1.23124e+04 7.03373e+01 6.71406e+01 -9.09717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51638e+04 -1.53502e+04 -1.25968e+05 3.14192e+04 -9.45486e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 7.09461e+01 2.03584e-04 DD step 4778499 load imb.: force 18.4% Step Time Lambda 4778500 95570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06456e+03 1.25736e+04 2.94096e+01 6.07592e+01 -9.13325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50165e+04 -1.54545e+04 -1.26075e+05 3.09899e+04 -9.50853e+04 Temperature Pressure (bar) Constr. rmsd 2.96434e+02 -6.05534e+00 2.07315e-04 DD step 4778999 load imb.: force 19.5% Step Time Lambda 4779000 95580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11654e+03 1.21466e+04 4.91512e+01 4.99115e+01 -9.14768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51808e+04 -1.53348e+04 -1.26630e+05 3.13710e+04 -9.52592e+04 Temperature Pressure (bar) Constr. rmsd 3.00079e+02 9.99014e+01 1.95157e-04 DD step 4779499 load imb.: force 23.2% Step Time Lambda 4779500 95590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99593e+03 1.18674e+04 5.16029e+01 4.99136e+01 -9.13993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41726e+04 -1.51253e+04 -1.25732e+05 3.12359e+04 -9.44964e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 5.08299e+01 1.82663e-04 DD step 4779999 load imb.: force 19.1% Step Time Lambda 4780000 95600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98367e+03 1.20566e+04 6.26398e+01 6.09612e+01 -9.13154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47274e+04 -1.52159e+04 -1.26095e+05 3.14305e+04 -9.46643e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 8.30284e+01 2.04307e-04 DD step 4780499 load imb.: force 20.8% Step Time Lambda 4780500 95610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95467e+03 1.22456e+04 3.47801e+01 6.07271e+01 -9.11146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47152e+04 -1.51755e+04 -1.25710e+05 3.14853e+04 -9.42242e+04 Temperature Pressure (bar) Constr. rmsd 3.01172e+02 -4.95573e+01 2.03966e-04 DD step 4780999 load imb.: force 22.3% Step Time Lambda 4781000 95620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99679e+03 1.20366e+04 3.57704e+01 4.68501e+01 -9.16255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45776e+04 -1.52148e+04 -1.26302e+05 3.12020e+04 -9.51000e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 -7.15896e+01 1.88353e-04 DD step 4781499 load imb.: force 19.8% Step Time Lambda 4781500 95630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87359e+03 1.23214e+04 3.49454e+01 5.78133e+01 -9.11485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46291e+04 -1.52825e+04 -1.25772e+05 3.10211e+04 -9.47512e+04 Temperature Pressure (bar) Constr. rmsd 2.96732e+02 -1.29475e+01 1.94776e-04 DD step 4781999 load imb.: force 19.6% Step Time Lambda 4782000 95640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18794e+03 1.22781e+04 3.61444e+01 6.83135e+01 -9.15445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43748e+04 -1.53006e+04 -1.25649e+05 3.16571e+04 -9.39922e+04 Temperature Pressure (bar) Constr. rmsd 3.02816e+02 1.41141e+01 2.01497e-04 DD step 4782499 load imb.: force 18.9% Step Time Lambda 4782500 95650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15151e+03 1.23033e+04 5.14876e+01 5.49590e+01 -9.13424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51107e+04 -1.54742e+04 -1.26366e+05 3.12901e+04 -9.50759e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 1.00617e+02 2.00619e-04 DD step 4782999 load imb.: force 19.3% Step Time Lambda 4783000 95660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05812e+03 1.22578e+04 2.40827e+01 4.93697e+01 -9.20817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45704e+04 -1.52941e+04 -1.26557e+05 3.13611e+04 -9.51956e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 4.44358e+01 1.85015e-04 DD step 4783499 load imb.: force 20.5% Step Time Lambda 4783500 95670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03542e+03 1.21629e+04 3.62388e+01 5.30509e+01 -9.17844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48757e+04 -1.52114e+04 -1.26584e+05 3.14525e+04 -9.51314e+04 Temperature Pressure (bar) Constr. rmsd 3.00859e+02 2.53550e-02 1.96486e-04 DD step 4783999 load imb.: force 22.0% Step Time Lambda 4784000 95680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21219e+03 1.22964e+04 3.47380e+01 7.80929e+01 -9.11987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46181e+04 -1.52925e+04 -1.25488e+05 3.12454e+04 -9.42425e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 -1.17995e+02 1.90673e-04 DD step 4784499 load imb.: force 17.7% Step Time Lambda 4784500 95690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00210e+03 1.22130e+04 2.92147e+01 5.18470e+01 -9.16615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42434e+04 -1.50243e+04 -1.25633e+05 3.13623e+04 -9.42708e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 -6.49286e+01 1.92873e-04 DD step 4784999 load imb.: force 19.5% Step Time Lambda 4785000 95700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00584e+03 1.24027e+04 4.93440e+01 5.91714e+01 -9.03445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52502e+04 -1.53135e+04 -1.25391e+05 3.14985e+04 -9.38927e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 -7.18595e+00 1.99250e-04 DD step 4785499 load imb.: force 20.9% Step Time Lambda 4785500 95710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07742e+03 1.23227e+04 3.37684e+01 4.55476e+01 -9.09493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48414e+04 -1.52598e+04 -1.25571e+05 3.21605e+04 -9.34106e+04 Temperature Pressure (bar) Constr. rmsd 3.07631e+02 4.31073e+01 2.06646e-04 DD step 4785999 load imb.: force 22.4% Step Time Lambda 4786000 95720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06897e+03 1.23224e+04 2.30204e+01 6.20459e+01 -9.09647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49718e+04 -1.51744e+04 -1.25635e+05 3.18956e+04 -9.37389e+04 Temperature Pressure (bar) Constr. rmsd 3.05097e+02 9.75729e+01 1.93570e-04 DD step 4786499 load imb.: force 21.7% Step Time Lambda 4786500 95730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15501e+03 1.23275e+04 4.06750e+01 6.65598e+01 -9.11917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49664e+04 -1.52976e+04 -1.25866e+05 3.15182e+04 -9.43477e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 -3.88480e+01 1.97456e-04 DD step 4786999 load imb.: force 19.4% Step Time Lambda 4787000 95740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08410e+03 1.21169e+04 4.23889e+01 5.89600e+01 -9.05765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49586e+04 -1.52630e+04 -1.25496e+05 3.12940e+04 -9.42018e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 -4.73584e+01 2.03880e-04 DD step 4787499 load imb.: force 22.6% Step Time Lambda 4787500 95750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08797e+03 1.24053e+04 4.88681e+01 6.83475e+01 -9.10365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47666e+04 -1.53365e+04 -1.25529e+05 3.11531e+04 -9.43761e+04 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 -2.30796e+01 1.93032e-04 DD step 4787999 load imb.: force 20.4% Step Time Lambda 4788000 95760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04529e+03 1.22604e+04 5.43576e+01 4.37112e+01 -9.13713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49162e+04 -1.52263e+04 -1.26110e+05 3.12712e+04 -9.48389e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 -4.37295e+01 1.91351e-04 DD step 4788499 load imb.: force 18.3% Step Time Lambda 4788500 95770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17543e+03 1.20401e+04 3.69426e+01 3.88266e+01 -9.13660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48608e+04 -1.52150e+04 -1.26150e+05 3.10249e+04 -9.51256e+04 Temperature Pressure (bar) Constr. rmsd 2.96768e+02 -6.03942e+01 1.95801e-04 DD step 4788999 load imb.: force 19.3% Step Time Lambda 4789000 95780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05979e+03 1.21959e+04 3.94115e+01 4.81928e+01 -9.15912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43619e+04 -1.53013e+04 -1.25911e+05 3.13811e+04 -9.45299e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 -6.16255e+01 1.87241e-04 DD step 4789499 load imb.: force 18.8% Step Time Lambda 4789500 95790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24662e+03 1.21981e+04 3.48318e+01 3.96715e+01 -9.14277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49186e+04 -1.51056e+04 -1.25933e+05 3.14448e+04 -9.44879e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 -3.38360e+01 1.98403e-04 DD step 4789999 load imb.: force 17.3% Step Time Lambda 4790000 95800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11216e+03 1.21404e+04 2.95402e+01 7.54140e+01 -9.13552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46204e+04 -1.52253e+04 -1.25843e+05 3.14990e+04 -9.43444e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 -5.76605e+00 2.13335e-04 DD step 4790499 load imb.: force 17.6% Step Time Lambda 4790500 95810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08071e+03 1.23006e+04 7.22464e+01 6.17142e+01 -9.12477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47859e+04 -1.52821e+04 -1.25800e+05 3.10590e+04 -9.47414e+04 Temperature Pressure (bar) Constr. rmsd 2.97094e+02 1.63152e+01 1.92950e-04 DD step 4790999 load imb.: force 20.4% Step Time Lambda 4791000 95820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96339e+03 1.24881e+04 5.29995e+01 5.77511e+01 -9.11291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48252e+04 -1.53446e+04 -1.25737e+05 3.14390e+04 -9.42976e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 -6.85667e+01 1.88913e-04 DD step 4791499 load imb.: force 19.8% Step Time Lambda 4791500 95830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23730e+03 1.21136e+04 3.11105e+01 6.63172e+01 -9.11637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50849e+04 -1.52153e+04 -1.26016e+05 3.14519e+04 -9.45637e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 -2.51842e+00 2.00746e-04 DD step 4791999 load imb.: force 19.1% Step Time Lambda 4792000 95840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06336e+03 1.21555e+04 4.31860e+01 6.45568e+01 -9.09124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47201e+04 -1.52387e+04 -1.25545e+05 3.13528e+04 -9.41918e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 7.91489e+00 1.94670e-04 DD step 4792499 load imb.: force 19.9% Step Time Lambda 4792500 95850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93341e+03 1.22671e+04 2.98029e+01 5.08507e+01 -9.12680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48538e+04 -1.52671e+04 -1.26108e+05 3.14771e+04 -9.46305e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 -6.80078e-02 1.90620e-04 DD step 4792999 load imb.: force 21.2% Step Time Lambda 4793000 95860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16114e+03 1.21769e+04 3.84754e+01 5.52612e+01 -9.11336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52337e+04 -1.53077e+04 -1.26243e+05 3.11203e+04 -9.51230e+04 Temperature Pressure (bar) Constr. rmsd 2.97681e+02 -2.92765e+01 1.86728e-04 DD step 4793499 load imb.: force 19.3% Step Time Lambda 4793500 95870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03065e+03 1.22155e+04 3.95525e+01 8.06121e+01 -9.12420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44193e+04 -1.52344e+04 -1.25529e+05 3.08712e+04 -9.46582e+04 Temperature Pressure (bar) Constr. rmsd 2.95298e+02 -1.07400e+02 2.01121e-04 DD step 4793999 load imb.: force 25.7% Step Time Lambda 4794000 95880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32157e+03 1.23735e+04 4.38565e+01 5.52816e+01 -9.11771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50941e+04 -1.54803e+04 -1.25957e+05 3.09856e+04 -9.49718e+04 Temperature Pressure (bar) Constr. rmsd 2.96392e+02 2.79977e+01 1.94833e-04 DD step 4794499 load imb.: force 21.3% Step Time Lambda 4794500 95890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06902e+03 1.22906e+04 4.26839e+01 7.02095e+01 -9.09038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43109e+04 -1.53860e+04 -1.25128e+05 3.17272e+04 -9.34010e+04 Temperature Pressure (bar) Constr. rmsd 3.03486e+02 -5.15203e+01 1.96637e-04 DD step 4794999 load imb.: force 19.4% Step Time Lambda 4795000 95900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10007e+03 1.22903e+04 3.58177e+01 7.41089e+01 -9.08170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49721e+04 -1.53318e+04 -1.25621e+05 3.07573e+04 -9.48633e+04 Temperature Pressure (bar) Constr. rmsd 2.94209e+02 9.98193e+01 1.87729e-04 DD step 4795499 load imb.: force 17.8% Step Time Lambda 4795500 95910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14455e+03 1.22495e+04 4.04260e+01 7.35563e+01 -9.10677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43002e+04 -1.52732e+04 -1.25133e+05 3.14787e+04 -9.36544e+04 Temperature Pressure (bar) Constr. rmsd 3.01109e+02 3.93110e+00 1.94828e-04 DD step 4795999 load imb.: force 21.8% Step Time Lambda 4796000 95920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11482e+03 1.21936e+04 4.71066e+01 5.12043e+01 -9.15426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43695e+04 -1.52765e+04 -1.25782e+05 3.14388e+04 -9.43431e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 4.47309e+01 1.88351e-04 DD step 4796499 load imb.: force 20.8% Step Time Lambda 4796500 95930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85970e+03 1.22377e+04 2.85572e+01 6.41296e+01 -9.13288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50026e+04 -1.52331e+04 -1.26374e+05 3.10436e+04 -9.53307e+04 Temperature Pressure (bar) Constr. rmsd 2.96948e+02 6.99192e+00 1.91167e-04 DD step 4796999 load imb.: force 22.4% Step Time Lambda 4797000 95940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83793e+03 1.21657e+04 2.82796e+01 5.23643e+01 -9.08518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49244e+04 -1.52341e+04 -1.25926e+05 3.11813e+04 -9.47447e+04 Temperature Pressure (bar) Constr. rmsd 2.98264e+02 2.28684e+01 2.00421e-04 DD step 4797499 load imb.: force 25.7% Step Time Lambda 4797500 95950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95628e+03 1.22311e+04 2.72943e+01 4.87567e+01 -9.15005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48085e+04 -1.52426e+04 -1.26288e+05 3.17129e+04 -9.45753e+04 Temperature Pressure (bar) Constr. rmsd 3.03349e+02 -5.28115e+01 2.15350e-04 DD step 4797999 load imb.: force 27.6% Step Time Lambda 4798000 95960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03652e+03 1.22010e+04 4.54732e+01 5.42063e+01 -9.10954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49054e+04 -1.52139e+04 -1.25877e+05 3.08804e+04 -9.49971e+04 Temperature Pressure (bar) Constr. rmsd 2.95386e+02 6.24249e+01 1.92782e-04 DD step 4798499 load imb.: force 21.8% Step Time Lambda 4798500 95970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11695e+03 1.19372e+04 4.32723e+01 7.27972e+01 -9.10432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44142e+04 -1.51752e+04 -1.25462e+05 3.12134e+04 -9.42491e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 9.89439e+01 1.86969e-04 DD step 4798999 load imb.: force 21.9% Step Time Lambda 4799000 95980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09140e+03 1.22546e+04 3.22541e+01 8.10886e+01 -9.13742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50057e+04 -1.52187e+04 -1.26139e+05 3.12181e+04 -9.49212e+04 Temperature Pressure (bar) Constr. rmsd 2.98616e+02 3.79521e+01 1.90192e-04 DD step 4799499 load imb.: force 21.5% Step Time Lambda 4799500 95990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10997e+03 1.21274e+04 2.87269e+01 4.09367e+01 -9.06936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48007e+04 -1.53092e+04 -1.25497e+05 3.13961e+04 -9.41005e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 -5.93365e+01 2.05706e-04 DD step 4799999 load imb.: force 18.3% Step Time Lambda 4800000 96000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93035e+03 1.21615e+04 3.35674e+01 5.89491e+01 -9.14868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49114e+04 -1.53761e+04 -1.26590e+05 3.18574e+04 -9.47325e+04 Temperature Pressure (bar) Constr. rmsd 3.04732e+02 -1.65515e+01 1.98331e-04 DD step 4800499 load imb.: force 20.1% Step Time Lambda 4800500 96010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16636e+03 1.23120e+04 4.06566e+01 4.38614e+01 -9.09563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53069e+04 -1.54471e+04 -1.26147e+05 3.14989e+04 -9.46486e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 -6.07436e+00 1.96175e-04 DD step 4800999 load imb.: force 19.0% Step Time Lambda 4801000 96020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12916e+03 1.22092e+04 4.13260e+01 7.88971e+01 -9.11246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48383e+04 -1.52985e+04 -1.25803e+05 3.13027e+04 -9.45001e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 9.69310e+01 1.99564e-04 DD step 4801499 load imb.: force 17.8% Step Time Lambda 4801500 96030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25702e+03 1.21162e+04 3.70044e+01 1.04802e+02 -9.14750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41412e+04 -1.52535e+04 -1.25355e+05 3.10285e+04 -9.43262e+04 Temperature Pressure (bar) Constr. rmsd 2.96802e+02 -1.17469e+02 1.87713e-04 DD step 4801999 load imb.: force 17.5% Step Time Lambda 4802000 96040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13920e+03 1.21303e+04 5.60870e+01 5.99438e+01 -9.09164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47296e+04 -1.52776e+04 -1.25538e+05 3.09051e+04 -9.46330e+04 Temperature Pressure (bar) Constr. rmsd 2.95623e+02 4.25557e+01 1.86246e-04 DD step 4802499 load imb.: force 19.6% Step Time Lambda 4802500 96050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22221e+03 1.20127e+04 3.06694e+01 6.52774e+01 -9.08083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52589e+04 -1.53413e+04 -1.26078e+05 3.10481e+04 -9.50295e+04 Temperature Pressure (bar) Constr. rmsd 2.96991e+02 -3.62333e+01 1.97758e-04 DD step 4802999 load imb.: force 20.3% Step Time Lambda 4803000 96060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10600e+03 1.22534e+04 3.72995e+01 5.00490e+01 -9.09311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52640e+04 -1.53259e+04 -1.26074e+05 3.13168e+04 -9.47574e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 -2.71065e+01 2.02023e-04 DD step 4803499 load imb.: force 19.8% Step Time Lambda 4803500 96070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19774e+03 1.24717e+04 4.35429e+01 5.85986e+01 -9.10626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55862e+04 -1.53620e+04 -1.26239e+05 3.14045e+04 -9.48348e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 -7.69458e+01 2.10607e-04 DD step 4803999 load imb.: force 25.3% Step Time Lambda 4804000 96080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20803e+03 1.21531e+04 3.37594e+01 7.18484e+01 -9.11125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46854e+04 -1.53020e+04 -1.25633e+05 3.12113e+04 -9.44218e+04 Temperature Pressure (bar) Constr. rmsd 2.98551e+02 4.36603e+01 1.90750e-04 DD step 4804499 load imb.: force 23.5% Step Time Lambda 4804500 96090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23126e+03 1.20147e+04 3.47823e+01 6.66726e+01 -9.11778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46633e+04 -1.52757e+04 -1.25769e+05 3.09175e+04 -9.48519e+04 Temperature Pressure (bar) Constr. rmsd 2.95741e+02 8.58965e+01 1.94947e-04 DD step 4804999 load imb.: force 19.9% Step Time Lambda 4805000 96100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08057e+03 1.22351e+04 6.12391e+01 5.46115e+01 -9.16667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43276e+04 -1.51600e+04 -1.25723e+05 3.18381e+04 -9.38847e+04 Temperature Pressure (bar) Constr. rmsd 3.04547e+02 -2.80776e+01 1.99894e-04 DD step 4805499 load imb.: force 24.2% Step Time Lambda 4805500 96110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06130e+03 1.24222e+04 3.35761e+01 5.79440e+01 -9.10603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49155e+04 -1.52532e+04 -1.25654e+05 3.13281e+04 -9.43258e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 -1.53280e+01 1.97963e-04 DD step 4805999 load imb.: force 19.2% Step Time Lambda 4806000 96120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99894e+03 1.23552e+04 3.38774e+01 6.63096e+01 -9.16694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49420e+04 -1.52841e+04 -1.26441e+05 3.17743e+04 -9.46669e+04 Temperature Pressure (bar) Constr. rmsd 3.03936e+02 -3.06437e+01 1.98801e-04 DD step 4806499 load imb.: force 19.4% Step Time Lambda 4806500 96130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99471e+03 1.20968e+04 3.82245e+01 5.19374e+01 -9.14466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49571e+04 -1.53157e+04 -1.26538e+05 3.15054e+04 -9.50324e+04 Temperature Pressure (bar) Constr. rmsd 3.01364e+02 -6.88286e+01 1.82488e-04 DD step 4806999 load imb.: force 19.1% Step Time Lambda 4807000 96140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22810e+03 1.21147e+04 3.40394e+01 6.21098e+01 -9.10632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46568e+04 -1.52683e+04 -1.25549e+05 3.14322e+04 -9.41171e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 -2.61120e+01 1.91860e-04 DD step 4807499 load imb.: force 19.5% Step Time Lambda 4807500 96150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96013e+03 1.20577e+04 3.26455e+01 5.64829e+01 -9.04369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47803e+04 -1.52104e+04 -1.25321e+05 3.17732e+04 -9.35475e+04 Temperature Pressure (bar) Constr. rmsd 3.03927e+02 4.72914e+01 2.00217e-04 DD step 4807999 load imb.: force 23.0% Step Time Lambda 4808000 96160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11267e+03 1.21771e+04 3.29155e+01 6.19806e+01 -9.03230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53463e+04 -1.52544e+04 -1.25539e+05 3.16746e+04 -9.38644e+04 Temperature Pressure (bar) Constr. rmsd 3.02983e+02 1.19544e+02 2.05230e-04 DD step 4808499 load imb.: force 26.7% Step Time Lambda 4808500 96170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89249e+03 1.21752e+04 5.19581e+01 6.86508e+01 -9.13247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45415e+04 -1.51195e+04 -1.25797e+05 3.17021e+04 -9.40953e+04 Temperature Pressure (bar) Constr. rmsd 3.03246e+02 7.30453e+01 1.99927e-04 DD step 4808999 load imb.: force 17.5% Step Time Lambda 4809000 96180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03913e+03 1.24207e+04 5.34277e+01 6.60684e+01 -9.14814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53458e+04 -1.53640e+04 -1.26612e+05 3.16305e+04 -9.49814e+04 Temperature Pressure (bar) Constr. rmsd 3.02561e+02 -3.49476e+01 1.93213e-04 DD step 4809499 load imb.: force 23.7% Step Time Lambda 4809500 96190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10246e+03 1.21583e+04 2.78495e+01 6.16022e+01 -9.08207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52250e+04 -1.51958e+04 -1.25891e+05 3.13276e+04 -9.45636e+04 Temperature Pressure (bar) Constr. rmsd 2.99663e+02 1.31949e+01 1.98741e-04 DD step 4809999 load imb.: force 19.0% Step Time Lambda 4810000 96200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89438e+03 1.23211e+04 2.58634e+01 6.11369e+01 -9.12037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48875e+04 -1.50010e+04 -1.25790e+05 3.17820e+04 -9.40078e+04 Temperature Pressure (bar) Constr. rmsd 3.04010e+02 -3.87645e+01 2.15927e-04 DD step 4810499 load imb.: force 21.9% Step Time Lambda 4810500 96210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03101e+03 1.22411e+04 2.78666e+01 7.23137e+01 -9.10373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51959e+04 -1.52389e+04 -1.26100e+05 3.17022e+04 -9.43977e+04 Temperature Pressure (bar) Constr. rmsd 3.03247e+02 9.70257e+01 2.07068e-04 DD step 4810999 load imb.: force 19.6% Step Time Lambda 4811000 96220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94022e+03 1.25409e+04 2.88468e+01 7.69762e+01 -9.06435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48153e+04 -1.52591e+04 -1.25131e+05 3.16094e+04 -9.35215e+04 Temperature Pressure (bar) Constr. rmsd 3.02360e+02 -4.33058e+01 1.92671e-04 DD step 4811499 load imb.: force 19.4% Step Time Lambda 4811500 96230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12261e+03 1.22496e+04 2.90558e+01 7.32648e+01 -9.11787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48122e+04 -1.53045e+04 -1.25821e+05 3.13946e+04 -9.44262e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 2.89742e+01 2.04532e-04 DD step 4811999 load imb.: force 21.2% Step Time Lambda 4812000 96240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17148e+03 1.23643e+04 2.79636e+01 5.29658e+01 -9.14691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46680e+04 -1.53029e+04 -1.25823e+05 3.15857e+04 -9.42377e+04 Temperature Pressure (bar) Constr. rmsd 3.02132e+02 -5.73461e+01 2.06414e-04 DD step 4812499 load imb.: force 20.7% Step Time Lambda 4812500 96250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93337e+03 1.21584e+04 3.91755e+01 7.02337e+01 -9.14378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44058e+04 -1.50453e+04 -1.25688e+05 3.15719e+04 -9.41159e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 -6.96371e+01 2.08427e-04 DD step 4812999 load imb.: force 23.1% Step Time Lambda 4813000 96260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03492e+03 1.22448e+04 4.35034e+01 5.64896e+01 -9.07907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49884e+04 -1.52823e+04 -1.25682e+05 3.11630e+04 -9.45187e+04 Temperature Pressure (bar) Constr. rmsd 2.98089e+02 1.28183e+02 1.86886e-04 DD step 4813499 load imb.: force 22.5% Step Time Lambda 4813500 96270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34624e+03 1.21139e+04 2.93531e+01 4.85123e+01 -9.12865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52941e+04 -1.54537e+04 -1.26496e+05 3.14451e+04 -9.50511e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 -5.79500e+00 2.11107e-04 DD step 4813999 load imb.: force 19.4% Step Time Lambda 4814000 96280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11111e+03 1.21647e+04 3.46023e+01 5.95582e+01 -9.14777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43815e+04 -1.51300e+04 -1.25619e+05 3.11069e+04 -9.45123e+04 Temperature Pressure (bar) Constr. rmsd 2.97553e+02 3.73560e+01 1.91127e-04 DD step 4814499 load imb.: force 23.2% Step Time Lambda 4814500 96290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94099e+03 1.21359e+04 3.98981e+01 5.67231e+01 -9.08822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47920e+04 -1.52848e+04 -1.25786e+05 3.18065e+04 -9.39790e+04 Temperature Pressure (bar) Constr. rmsd 3.04245e+02 -6.90094e+01 2.01216e-04 DD step 4814999 load imb.: force 20.3% Step Time Lambda 4815000 96300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00642e+03 1.22588e+04 3.85571e+01 8.25379e+01 -9.13455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48154e+04 -1.52354e+04 -1.26010e+05 3.15477e+04 -9.44623e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 4.23199e+00 1.93437e-04 DD step 4815499 load imb.: force 23.9% Step Time Lambda 4815500 96310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07221e+03 1.21486e+04 3.47848e+01 7.14127e+01 -9.11451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48418e+04 -1.53619e+04 -1.26022e+05 3.13087e+04 -9.47131e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 2.43548e+01 1.83512e-04 DD step 4815999 load imb.: force 20.0% Step Time Lambda 4816000 96320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27964e+03 1.22126e+04 4.73709e+01 4.62827e+01 -9.04634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46999e+04 -1.52296e+04 -1.24807e+05 3.13136e+04 -9.34934e+04 Temperature Pressure (bar) Constr. rmsd 2.99530e+02 -4.79149e+01 1.98247e-04 DD step 4816499 load imb.: force 22.4% Step Time Lambda 4816500 96330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25025e+03 1.24015e+04 2.89042e+01 5.93420e+01 -9.10698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48762e+04 -1.55088e+04 -1.25715e+05 3.08357e+04 -9.48791e+04 Temperature Pressure (bar) Constr. rmsd 2.94958e+02 -7.55539e+01 2.06447e-04 DD step 4816999 load imb.: force 21.5% Step Time Lambda 4817000 96340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99688e+03 1.23071e+04 3.50176e+01 4.92524e+01 -9.14277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50226e+04 -1.52322e+04 -1.26294e+05 3.10739e+04 -9.52204e+04 Temperature Pressure (bar) Constr. rmsd 2.97237e+02 -3.47445e+01 2.01575e-04 DD step 4817499 load imb.: force 22.3% Step Time Lambda 4817500 96350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10571e+03 1.22954e+04 3.99976e+01 6.69520e+01 -9.12822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50262e+04 -1.53221e+04 -1.26122e+05 3.09358e+04 -9.51866e+04 Temperature Pressure (bar) Constr. rmsd 2.95916e+02 -5.64005e+01 1.97034e-04 DD step 4817999 load imb.: force 21.3% Step Time Lambda 4818000 96360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18683e+03 1.25087e+04 2.92273e+01 5.08693e+01 -9.14167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52100e+04 -1.54110e+04 -1.26262e+05 3.12194e+04 -9.50427e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 7.90949e+01 1.89031e-04 DD step 4818499 load imb.: force 18.3% Step Time Lambda 4818500 96370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19687e+03 1.22826e+04 3.11560e+01 4.23251e+01 -9.07290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50666e+04 -1.52633e+04 -1.25506e+05 3.12531e+04 -9.42529e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 3.21406e+01 1.90427e-04 DD step 4818999 load imb.: force 21.5% Step Time Lambda 4819000 96380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09442e+03 1.22247e+04 3.08541e+01 7.62284e+01 -9.09883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47063e+04 -1.52202e+04 -1.25489e+05 3.15787e+04 -9.39099e+04 Temperature Pressure (bar) Constr. rmsd 3.02066e+02 -9.22635e+00 2.02380e-04 DD step 4819499 load imb.: force 20.7% Step Time Lambda 4819500 96390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06500e+03 1.23857e+04 2.81539e+01 5.28077e+01 -9.11309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46611e+04 -1.53171e+04 -1.25578e+05 3.13860e+04 -9.41915e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 -3.28520e+01 2.05256e-04 DD step 4819999 load imb.: force 18.0% Step Time Lambda 4820000 96400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03748e+03 1.23461e+04 5.24912e+01 7.05708e+01 -9.09692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54435e+04 -1.54001e+04 -1.26306e+05 3.14295e+04 -9.48766e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 2.55653e+00 1.92504e-04 DD step 4820499 load imb.: force 22.5% Step Time Lambda 4820500 96410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97670e+03 1.22903e+04 4.71511e+01 5.94021e+01 -9.12149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46534e+04 -1.51153e+04 -1.25610e+05 3.13951e+04 -9.42149e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 -7.94025e+01 1.89870e-04 DD step 4820999 load imb.: force 21.0% Step Time Lambda 4821000 96420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16627e+03 1.22769e+04 2.63155e+01 5.17201e+01 -9.10940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40067e+04 -1.52673e+04 -1.24847e+05 3.15898e+04 -9.32569e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 -8.95456e+01 1.98196e-04 DD step 4821499 load imb.: force 18.8% Step Time Lambda 4821500 96430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92071e+03 1.23002e+04 3.04392e+01 5.42283e+01 -9.07263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47246e+04 -1.52947e+04 -1.25440e+05 3.10962e+04 -9.43438e+04 Temperature Pressure (bar) Constr. rmsd 2.97451e+02 -5.44507e+00 1.86451e-04 DD step 4821999 load imb.: force 20.5% Step Time Lambda 4822000 96440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02243e+03 1.22407e+04 2.84167e+01 9.83666e+01 -9.09273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50674e+04 -1.52491e+04 -1.25854e+05 3.14516e+04 -9.44023e+04 Temperature Pressure (bar) Constr. rmsd 3.00850e+02 -1.04990e+02 1.89438e-04 DD step 4822499 load imb.: force 17.2% Step Time Lambda 4822500 96450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99455e+03 1.20086e+04 4.10757e+01 6.53152e+01 -9.13532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46603e+04 -1.51966e+04 -1.26101e+05 3.16270e+04 -9.44737e+04 Temperature Pressure (bar) Constr. rmsd 3.02527e+02 -7.27381e+01 1.91137e-04 DD step 4822999 load imb.: force 18.7% Step Time Lambda 4823000 96460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07407e+03 1.21801e+04 3.86088e+01 5.39155e+01 -9.13298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51220e+04 -1.51997e+04 -1.26305e+05 3.20861e+04 -9.42188e+04 Temperature Pressure (bar) Constr. rmsd 3.06919e+02 7.25631e+01 2.00089e-04 DD step 4823499 load imb.: force 19.4% Step Time Lambda 4823500 96470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10441e+03 1.23602e+04 4.41303e+01 5.49505e+01 -9.12181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47116e+04 -1.52522e+04 -1.25618e+05 3.15506e+04 -9.40675e+04 Temperature Pressure (bar) Constr. rmsd 3.01797e+02 3.02184e+01 1.96621e-04 DD step 4823999 load imb.: force 17.4% Step Time Lambda 4824000 96480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38441e+03 1.21080e+04 2.84181e+01 5.40340e+01 -9.13505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44376e+04 -1.52067e+04 -1.25420e+05 3.15173e+04 -9.39027e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 3.83045e+00 1.98116e-04 DD step 4824499 load imb.: force 24.0% Step Time Lambda 4824500 96490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04458e+03 1.21159e+04 4.21996e+01 6.03046e+01 -9.06732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43321e+04 -1.51811e+04 -1.24923e+05 3.13106e+04 -9.36128e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 8.72957e+01 1.99277e-04 DD step 4824999 load imb.: force 21.4% Step Time Lambda 4825000 96500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17437e+03 1.20537e+04 3.20926e+01 9.07271e+01 -9.12553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43119e+04 -1.52578e+04 -1.25474e+05 3.12212e+04 -9.42528e+04 Temperature Pressure (bar) Constr. rmsd 2.98646e+02 -2.70840e+01 1.92981e-04 DD step 4825499 load imb.: force 22.7% Step Time Lambda 4825500 96510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17064e+03 1.21941e+04 4.56204e+01 5.84640e+01 -9.09008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49046e+04 -1.52277e+04 -1.25564e+05 3.20848e+04 -9.34794e+04 Temperature Pressure (bar) Constr. rmsd 3.06907e+02 -3.12567e+01 2.02792e-04 DD step 4825999 load imb.: force 19.4% Step Time Lambda 4826000 96520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23061e+03 1.21558e+04 2.69776e+01 8.36214e+01 -9.11502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50063e+04 -1.53464e+04 -1.26006e+05 3.18308e+04 -9.41751e+04 Temperature Pressure (bar) Constr. rmsd 3.04477e+02 6.19837e+01 2.00821e-04 DD step 4826499 load imb.: force 18.8% Step Time Lambda 4826500 96530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12540e+03 1.25117e+04 2.93793e+01 7.11545e+01 -9.12886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47881e+04 -1.53387e+04 -1.25678e+05 3.16730e+04 -9.40049e+04 Temperature Pressure (bar) Constr. rmsd 3.02968e+02 -6.39036e+00 1.95327e-04 DD step 4826999 load imb.: force 20.7% Step Time Lambda 4827000 96540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89237e+03 1.20157e+04 3.97904e+01 5.41843e+01 -9.08235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43835e+04 -1.51365e+04 -1.25342e+05 3.12088e+04 -9.41328e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 6.46586e+01 2.00636e-04 DD step 4827499 load imb.: force 21.2% Step Time Lambda 4827500 96550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35423e+03 1.21915e+04 3.49006e+01 4.31137e+01 -9.06296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54696e+04 -1.54061e+04 -1.25882e+05 3.13629e+04 -9.45186e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 1.13900e+02 1.98157e-04 DD step 4827999 load imb.: force 23.3% Step Time Lambda 4828000 96560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04067e+03 1.22808e+04 3.44522e+01 4.95119e+01 -9.09926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49096e+04 -1.53052e+04 -1.25802e+05 3.13829e+04 -9.44191e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 -1.74636e+01 1.91194e-04 DD step 4828499 load imb.: force 19.7% Step Time Lambda 4828500 96570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06188e+03 1.23339e+04 2.69411e+01 5.19324e+01 -9.11683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47008e+04 -1.52876e+04 -1.25682e+05 3.09400e+04 -9.47421e+04 Temperature Pressure (bar) Constr. rmsd 2.95956e+02 -7.85227e+01 1.97436e-04 DD step 4828999 load imb.: force 19.7% Step Time Lambda 4829000 96580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27639e+03 1.22412e+04 4.24517e+01 8.10572e+01 -9.12803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48488e+04 -1.53791e+04 -1.25867e+05 3.14797e+04 -9.43873e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 -6.09135e+01 1.98723e-04 DD step 4829499 load imb.: force 20.0% Step Time Lambda 4829500 96590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99551e+03 1.21042e+04 2.87669e+01 9.08829e+01 -9.13073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45033e+04 -1.51419e+04 -1.25733e+05 3.17633e+04 -9.39699e+04 Temperature Pressure (bar) Constr. rmsd 3.03832e+02 -1.18507e+02 2.01694e-04 DD step 4829999 load imb.: force 18.3% Step Time Lambda 4830000 96600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04606e+03 1.23682e+04 1.97631e+01 6.87324e+01 -9.13104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49710e+04 -1.53773e+04 -1.26156e+05 3.09684e+04 -9.51876e+04 Temperature Pressure (bar) Constr. rmsd 2.96228e+02 -6.88952e+01 1.86989e-04 DD step 4830499 load imb.: force 23.0% Step Time Lambda 4830500 96610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03070e+03 1.21678e+04 2.56260e+01 5.51275e+01 -9.15582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47761e+04 -1.53692e+04 -1.26424e+05 3.15491e+04 -9.48751e+04 Temperature Pressure (bar) Constr. rmsd 3.01783e+02 -5.23014e+01 1.91627e-04 DD step 4830999 load imb.: force 20.1% Step Time Lambda 4831000 96620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15121e+03 1.24283e+04 3.91666e+01 5.66291e+01 -9.16178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46252e+04 -1.53651e+04 -1.25933e+05 3.14949e+04 -9.44378e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 -3.97563e+01 1.98631e-04 DD step 4831499 load imb.: force 19.0% Step Time Lambda 4831500 96630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87901e+03 1.24496e+04 2.79252e+01 7.24273e+01 -9.08485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56788e+04 -1.53229e+04 -1.26421e+05 3.14418e+04 -9.49793e+04 Temperature Pressure (bar) Constr. rmsd 3.00756e+02 7.55654e+01 2.02721e-04 DD step 4831999 load imb.: force 21.6% Step Time Lambda 4832000 96640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17050e+03 1.22694e+04 3.83116e+01 6.71749e+01 -9.06369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43707e+04 -1.52213e+04 -1.24684e+05 3.14945e+04 -9.31891e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 -1.05263e+01 2.02947e-04 DD step 4832499 load imb.: force 22.2% Step Time Lambda 4832500 96650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07945e+03 1.22298e+04 2.66328e+01 5.86789e+01 -9.16576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49573e+04 -1.53086e+04 -1.26529e+05 3.15539e+04 -9.49750e+04 Temperature Pressure (bar) Constr. rmsd 3.01828e+02 3.25340e+01 1.99039e-04 DD step 4832999 load imb.: force 19.8% Step Time Lambda 4833000 96660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98786e+03 1.23337e+04 3.08541e+01 7.19835e+01 -9.12734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47937e+04 -1.52184e+04 -1.25861e+05 3.12354e+04 -9.46257e+04 Temperature Pressure (bar) Constr. rmsd 2.98782e+02 -8.97464e+01 2.02278e-04 DD step 4833499 load imb.: force 22.9% Step Time Lambda 4833500 96670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23634e+03 1.20239e+04 4.43035e+01 6.29992e+01 -9.08960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43337e+04 -1.52835e+04 -1.25146e+05 3.12083e+04 -9.39374e+04 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 -9.88341e+01 1.92607e-04 DD step 4833999 load imb.: force 21.0% Step Time Lambda 4834000 96680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89365e+03 1.25473e+04 3.27424e+01 5.03930e+01 -9.06630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58377e+04 -1.54266e+04 -1.26403e+05 3.18772e+04 -9.45260e+04 Temperature Pressure (bar) Constr. rmsd 3.04921e+02 3.93752e+01 2.06985e-04 DD step 4834499 load imb.: force 23.1% Step Time Lambda 4834500 96690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01351e+03 1.22965e+04 3.28712e+01 6.50453e+01 -9.06171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43954e+04 -1.51685e+04 -1.24773e+05 3.12504e+04 -9.35227e+04 Temperature Pressure (bar) Constr. rmsd 2.98925e+02 -1.96225e+01 1.93511e-04 DD step 4834999 load imb.: force 19.1% Step Time Lambda 4835000 96700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11462e+03 1.22979e+04 2.27776e+01 7.77962e+01 -9.07729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48037e+04 -1.52109e+04 -1.25274e+05 3.15257e+04 -9.37487e+04 Temperature Pressure (bar) Constr. rmsd 3.01559e+02 4.05010e+01 1.92211e-04 DD step 4835499 load imb.: force 16.4% Step Time Lambda 4835500 96710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34071e+03 1.23279e+04 4.48146e+01 7.18928e+01 -9.11907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52493e+04 -1.54288e+04 -1.26084e+05 3.14234e+04 -9.46601e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 1.29513e+02 1.92491e-04 DD step 4835999 load imb.: force 17.9% Step Time Lambda 4836000 96720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04404e+03 1.21928e+04 2.33204e+01 7.85612e+01 -9.11716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43361e+04 -1.52461e+04 -1.25415e+05 3.12484e+04 -9.41666e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 -6.85501e+00 1.99909e-04 DD step 4836499 load imb.: force 18.3% Step Time Lambda 4836500 96730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05852e+03 1.23139e+04 2.70678e+01 5.69782e+01 -9.07430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54139e+04 -1.54570e+04 -1.26157e+05 3.13475e+04 -9.48099e+04 Temperature Pressure (bar) Constr. rmsd 2.99854e+02 -1.02684e+01 1.87447e-04 DD step 4836999 load imb.: force 21.6% Step Time Lambda 4837000 96740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10320e+03 1.22534e+04 3.81350e+01 6.36965e+01 -9.17057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48592e+04 -1.51764e+04 -1.26283e+05 3.15850e+04 -9.46978e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 2.84613e+01 2.04410e-04 DD step 4837499 load imb.: force 16.5% Step Time Lambda 4837500 96750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07812e+03 1.22923e+04 2.23449e+01 6.65466e+01 -9.11065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46251e+04 -1.53481e+04 -1.25620e+05 3.13232e+04 -9.42972e+04 Temperature Pressure (bar) Constr. rmsd 2.99622e+02 -6.99260e+01 1.97117e-04 DD step 4837999 load imb.: force 18.2% Step Time Lambda 4838000 96760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07036e+03 1.21188e+04 2.67045e+01 7.85438e+01 -9.15123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43520e+04 -1.52132e+04 -1.25783e+05 3.07753e+04 -9.50078e+04 Temperature Pressure (bar) Constr. rmsd 2.94381e+02 -7.32150e-01 1.85611e-04 DD step 4838499 load imb.: force 19.0% Step Time Lambda 4838500 96770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10155e+03 1.22313e+04 4.42527e+01 4.36362e+01 -9.06059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48440e+04 -1.52489e+04 -1.25278e+05 3.08868e+04 -9.43914e+04 Temperature Pressure (bar) Constr. rmsd 2.95447e+02 -6.11966e+01 1.93194e-04 DD step 4838999 load imb.: force 20.6% Step Time Lambda 4839000 96780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01371e+03 1.21130e+04 2.86351e+01 8.70305e+01 -9.16194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45449e+04 -1.51961e+04 -1.26118e+05 3.14430e+04 -9.46750e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 2.11060e+01 2.05033e-04 DD step 4839499 load imb.: force 22.1% Step Time Lambda 4839500 96790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04679e+03 1.23688e+04 3.34011e+01 7.33712e+01 -9.11219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49352e+04 -1.52208e+04 -1.25756e+05 3.20171e+04 -9.37385e+04 Temperature Pressure (bar) Constr. rmsd 3.06259e+02 4.90834e+01 2.07740e-04 DD step 4839999 load imb.: force 19.1% Step Time Lambda 4840000 96800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08590e+03 1.23278e+04 4.03714e+01 6.71879e+01 -9.11804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47593e+04 -1.52550e+04 -1.25673e+05 3.13146e+04 -9.43589e+04 Temperature Pressure (bar) Constr. rmsd 2.99539e+02 -4.51258e+00 2.01576e-04 DD step 4840499 load imb.: force 21.1% Step Time Lambda 4840500 96810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17487e+03 1.22084e+04 4.24793e+01 5.69660e+01 -9.08749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58267e+04 -1.51802e+04 -1.26399e+05 3.14780e+04 -9.49210e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 4.39382e+01 1.92375e-04 DD step 4840999 load imb.: force 24.3% Step Time Lambda 4841000 96820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05362e+03 1.23363e+04 4.02769e+01 5.33361e+01 -9.13670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51649e+04 -1.52762e+04 -1.26325e+05 3.16522e+04 -9.46723e+04 Temperature Pressure (bar) Constr. rmsd 3.02769e+02 3.44753e+01 1.98219e-04 DD step 4841499 load imb.: force 16.4% Step Time Lambda 4841500 96830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01307e+03 1.22212e+04 3.36405e+01 5.19337e+01 -9.08820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42208e+04 -1.52091e+04 -1.24992e+05 3.13663e+04 -9.36258e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 5.56155e+01 1.99808e-04 DD step 4841999 load imb.: force 22.2% Step Time Lambda 4842000 96840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12075e+03 1.24127e+04 3.60905e+01 6.84191e+01 -9.13156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51537e+04 -1.52893e+04 -1.26121e+05 3.16363e+04 -9.44842e+04 Temperature Pressure (bar) Constr. rmsd 3.02617e+02 6.16516e+00 1.92793e-04 DD step 4842499 load imb.: force 21.6% Step Time Lambda 4842500 96850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00784e+03 1.24521e+04 3.40986e+01 8.88236e+01 -9.14665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52787e+04 -1.52426e+04 -1.26405e+05 3.11619e+04 -9.52431e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 -1.37038e-01 1.88121e-04 DD step 4842999 load imb.: force 25.0% Step Time Lambda 4843000 96860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82290e+03 1.20751e+04 2.11577e+01 5.57481e+01 -9.09472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54294e+04 -1.51930e+04 -1.26595e+05 3.10791e+04 -9.55155e+04 Temperature Pressure (bar) Constr. rmsd 2.97287e+02 -9.02753e+00 2.04183e-04 DD step 4843499 load imb.: force 19.8% Step Time Lambda 4843500 96870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09624e+03 1.21359e+04 3.60618e+01 6.41105e+01 -9.09599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50572e+04 -1.53583e+04 -1.26043e+05 3.19936e+04 -9.40496e+04 Temperature Pressure (bar) Constr. rmsd 3.06034e+02 2.36192e+01 2.02741e-04 DD step 4843999 load imb.: force 23.1% Step Time Lambda 4844000 96880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88842e+03 1.22023e+04 2.95499e+01 6.22163e+01 -9.13550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47894e+04 -1.52510e+04 -1.26213e+05 3.14580e+04 -9.47549e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 8.54784e+01 1.96964e-04 DD step 4844499 load imb.: force 20.3% Step Time Lambda 4844500 96890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89530e+03 1.22775e+04 2.20735e+01 5.88486e+01 -9.07477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54534e+04 -1.51822e+04 -1.26130e+05 3.15378e+04 -9.45918e+04 Temperature Pressure (bar) Constr. rmsd 3.01674e+02 -3.92761e+01 1.91497e-04 DD step 4844999 load imb.: force 21.3% Step Time Lambda 4845000 96900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12257e+03 1.21639e+04 3.78704e+01 4.35543e+01 -9.10791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45478e+04 -1.51423e+04 -1.25401e+05 3.10472e+04 -9.43540e+04 Temperature Pressure (bar) Constr. rmsd 2.96982e+02 1.30909e+01 1.99959e-04 DD step 4845499 load imb.: force 22.9% Step Time Lambda 4845500 96910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93696e+03 1.23847e+04 4.16480e+01 5.63559e+01 -9.12692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54566e+04 -1.53884e+04 -1.26695e+05 3.11056e+04 -9.55890e+04 Temperature Pressure (bar) Constr. rmsd 2.97540e+02 1.83437e+01 2.10447e-04 DD step 4845999 load imb.: force 16.5% Step Time Lambda 4846000 96920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10914e+03 1.22424e+04 3.36074e+01 6.92294e+01 -9.10353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46517e+04 -1.51229e+04 -1.25356e+05 3.14636e+04 -9.38919e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 6.88562e+01 1.93749e-04 DD step 4846499 load imb.: force 26.0% Step Time Lambda 4846500 96930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14861e+03 1.24020e+04 3.23964e+01 6.89742e+01 -9.13628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46697e+04 -1.52522e+04 -1.25633e+05 3.15855e+04 -9.40472e+04 Temperature Pressure (bar) Constr. rmsd 3.02131e+02 -6.76208e+01 1.88846e-04 DD step 4846999 load imb.: force 23.4% Step Time Lambda 4847000 96940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82297e+03 1.26318e+04 4.07771e+01 6.71961e+01 -9.12080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52513e+04 -1.54108e+04 -1.26307e+05 3.09764e+04 -9.53309e+04 Temperature Pressure (bar) Constr. rmsd 2.96305e+02 -5.39314e+01 2.06138e-04 DD step 4847499 load imb.: force 19.2% Step Time Lambda 4847500 96950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01748e+03 1.24007e+04 4.40142e+01 5.49017e+01 -9.16460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52741e+04 -1.53830e+04 -1.26786e+05 3.08460e+04 -9.59401e+04 Temperature Pressure (bar) Constr. rmsd 2.95057e+02 6.38372e+00 1.94866e-04 DD step 4847999 load imb.: force 19.3% Step Time Lambda 4848000 96960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96314e+03 1.23893e+04 3.00797e+01 4.69081e+01 -9.09862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52546e+04 -1.53167e+04 -1.26128e+05 3.17106e+04 -9.44175e+04 Temperature Pressure (bar) Constr. rmsd 3.03327e+02 -3.93838e+00 1.88189e-04 DD step 4848499 load imb.: force 20.1% Step Time Lambda 4848500 96970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18064e+03 1.21442e+04 2.87002e+01 7.44111e+01 -9.12344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47385e+04 -1.52165e+04 -1.25761e+05 3.16697e+04 -9.40918e+04 Temperature Pressure (bar) Constr. rmsd 3.02936e+02 4.29305e+01 2.00119e-04 DD step 4848999 load imb.: force 21.5% Step Time Lambda 4849000 96980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03900e+03 1.22744e+04 2.97596e+01 6.73975e+01 -9.14501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51978e+04 -1.53866e+04 -1.26624e+05 3.11794e+04 -9.54444e+04 Temperature Pressure (bar) Constr. rmsd 2.98246e+02 1.76624e+01 1.95329e-04 DD step 4849499 load imb.: force 21.9% Step Time Lambda 4849500 96990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91870e+03 1.21890e+04 3.93052e+01 5.71124e+01 -9.09051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55057e+04 -1.52968e+04 -1.26504e+05 3.12060e+04 -9.52975e+04 Temperature Pressure (bar) Constr. rmsd 2.98501e+02 3.90406e+01 1.84797e-04 DD step 4849999 load imb.: force 19.1% Step Time Lambda 4850000 97000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14030e+03 1.19911e+04 2.49838e+01 7.22836e+01 -9.05829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44116e+04 -1.51534e+04 -1.24919e+05 3.12610e+04 -9.36582e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 9.11881e+01 2.00493e-04 DD step 4850499 load imb.: force 20.4% Step Time Lambda 4850500 97010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09891e+03 1.23865e+04 2.71164e+01 7.61554e+01 -9.14051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48531e+04 -1.53283e+04 -1.25998e+05 3.10255e+04 -9.49723e+04 Temperature Pressure (bar) Constr. rmsd 2.96774e+02 6.11331e+01 2.04918e-04 DD step 4850999 load imb.: force 17.3% Step Time Lambda 4851000 97020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00777e+03 1.23176e+04 5.09589e+01 5.87115e+01 -9.09564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45653e+04 -1.52566e+04 -1.25343e+05 3.11281e+04 -9.42152e+04 Temperature Pressure (bar) Constr. rmsd 2.97755e+02 -1.98077e+01 2.02261e-04 DD step 4851499 load imb.: force 24.9% Step Time Lambda 4851500 97030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09818e+03 1.21206e+04 6.39630e+01 5.46229e+01 -9.15270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50560e+04 -1.52520e+04 -1.26498e+05 3.11828e+04 -9.53148e+04 Temperature Pressure (bar) Constr. rmsd 2.98279e+02 8.15786e+00 2.02207e-04 DD step 4851999 load imb.: force 18.6% Step Time Lambda 4852000 97040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21111e+03 1.23670e+04 2.18795e+01 8.64721e+01 -9.11259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50850e+04 -1.53495e+04 -1.25874e+05 3.13425e+04 -9.45314e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 1.30904e+01 2.00278e-04 DD step 4852499 load imb.: force 18.8% Step Time Lambda 4852500 97050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10342e+03 1.21254e+04 2.23271e+01 8.39781e+01 -9.16107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47345e+04 -1.51783e+04 -1.26188e+05 3.13753e+04 -9.48131e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 5.54579e+00 1.99612e-04 DD step 4852999 load imb.: force 19.7% Step Time Lambda 4853000 97060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05010e+03 1.22953e+04 3.45437e+01 8.26240e+01 -9.13621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45110e+04 -1.53530e+04 -1.25764e+05 3.21185e+04 -9.36450e+04 Temperature Pressure (bar) Constr. rmsd 3.07229e+02 -1.19494e+02 2.05084e-04 DD step 4853499 load imb.: force 20.0% Step Time Lambda 4853500 97070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94368e+03 1.22262e+04 3.11465e+01 3.57560e+01 -9.07406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43921e+04 -1.51965e+04 -1.25092e+05 3.16026e+04 -9.34899e+04 Temperature Pressure (bar) Constr. rmsd 3.02294e+02 -4.40201e+00 2.05194e-04 DD step 4853999 load imb.: force 18.3% Step Time Lambda 4854000 97080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24951e+03 1.23853e+04 3.34430e+01 6.89421e+01 -9.10408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53275e+04 -1.53741e+04 -1.26005e+05 3.11705e+04 -9.48347e+04 Temperature Pressure (bar) Constr. rmsd 2.98161e+02 -2.38408e+01 1.90590e-04 DD step 4854499 load imb.: force 20.0% Step Time Lambda 4854500 97090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96236e+03 1.22294e+04 5.10039e+01 6.84063e+01 -9.11709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47598e+04 -1.52473e+04 -1.25867e+05 3.07405e+04 -9.51262e+04 Temperature Pressure (bar) Constr. rmsd 2.94048e+02 -9.09230e+01 1.92696e-04 DD step 4854999 load imb.: force 20.7% Step Time Lambda 4855000 97100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92963e+03 1.22955e+04 3.12579e+01 5.77039e+01 -9.11103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55944e+04 -1.52678e+04 -1.26658e+05 3.11750e+04 -9.54834e+04 Temperature Pressure (bar) Constr. rmsd 2.98204e+02 2.30076e+01 1.89446e-04 DD step 4855499 load imb.: force 20.4% Step Time Lambda 4855500 97110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14409e+03 1.22218e+04 3.73438e+01 7.42132e+01 -9.14482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41045e+04 -1.52282e+04 -1.25303e+05 3.13942e+04 -9.39091e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 -3.65729e+01 1.90681e-04 DD step 4855999 load imb.: force 18.6% Step Time Lambda 4856000 97120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99178e+03 1.22726e+04 3.31264e+01 5.77018e+01 -9.15822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50561e+04 -1.53126e+04 -1.26596e+05 3.13473e+04 -9.52484e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 3.52560e+01 1.92134e-04 DD step 4856499 load imb.: force 19.9% Step Time Lambda 4856500 97130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03780e+03 1.24117e+04 2.57956e+01 6.19240e+01 -9.12949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49956e+04 -1.52384e+04 -1.25992e+05 3.11452e+04 -9.48464e+04 Temperature Pressure (bar) Constr. rmsd 2.97919e+02 -3.81155e+01 1.96511e-04 DD step 4856999 load imb.: force 18.9% Step Time Lambda 4857000 97140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88962e+03 1.24188e+04 4.49218e+01 7.12483e+01 -9.11002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46337e+04 -1.53089e+04 -1.25618e+05 3.21012e+04 -9.35170e+04 Temperature Pressure (bar) Constr. rmsd 3.07064e+02 -2.37910e+00 1.98563e-04 DD step 4857499 load imb.: force 20.8% Step Time Lambda 4857500 97150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02024e+03 1.22947e+04 2.06632e+01 6.85501e+01 -9.10681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49676e+04 -1.52856e+04 -1.25917e+05 3.12625e+04 -9.46546e+04 Temperature Pressure (bar) Constr. rmsd 2.99041e+02 -2.42840e+01 1.85896e-04 DD step 4857999 load imb.: force 17.5% Step Time Lambda 4858000 97160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25936e+03 1.22692e+04 4.29280e+01 6.96117e+01 -9.15550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49974e+04 -1.53555e+04 -1.26267e+05 3.13563e+04 -9.49104e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 -1.59735e+00 1.89641e-04 DD step 4858499 load imb.: force 21.0% Step Time Lambda 4858500 97170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92025e+03 1.21810e+04 5.16537e+01 4.32392e+01 -9.10980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45939e+04 -1.51463e+04 -1.25642e+05 3.17840e+04 -9.38580e+04 Temperature Pressure (bar) Constr. rmsd 3.04030e+02 6.28287e+01 2.16131e-04 DD step 4858999 load imb.: force 19.4% Step Time Lambda 4859000 97180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10305e+03 1.24625e+04 1.71950e+01 5.95914e+01 -9.11403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55531e+04 -1.53924e+04 -1.26443e+05 3.17037e+04 -9.47397e+04 Temperature Pressure (bar) Constr. rmsd 3.03261e+02 -2.62515e+01 1.88059e-04 DD step 4859499 load imb.: force 23.7% Step Time Lambda 4859500 97190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73628e+03 1.23240e+04 3.93092e+01 8.45959e+01 -9.08065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50109e+04 -1.51576e+04 -1.25791e+05 3.18917e+04 -9.38992e+04 Temperature Pressure (bar) Constr. rmsd 3.05060e+02 -1.18789e+02 2.02401e-04 DD step 4859999 load imb.: force 19.7% Step Time Lambda 4860000 97200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89965e+03 1.24107e+04 3.65673e+01 8.08488e+01 -9.10161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51737e+04 -1.52182e+04 -1.25980e+05 3.17062e+04 -9.42740e+04 Temperature Pressure (bar) Constr. rmsd 3.03285e+02 -5.00911e+01 1.96309e-04 DD step 4860499 load imb.: force 21.5% Step Time Lambda 4860500 97210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95116e+03 1.23968e+04 3.88723e+01 5.14665e+01 -9.03083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58154e+04 -1.52756e+04 -1.25961e+05 3.12292e+04 -9.47318e+04 Temperature Pressure (bar) Constr. rmsd 2.98723e+02 8.36781e+01 2.06425e-04 DD step 4860999 load imb.: force 17.8% Step Time Lambda 4861000 97220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88082e+03 1.20924e+04 4.42360e+01 3.95541e+01 -9.13026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48550e+04 -1.51549e+04 -1.26256e+05 3.16373e+04 -9.46182e+04 Temperature Pressure (bar) Constr. rmsd 3.02627e+02 5.12139e+00 1.91219e-04 DD step 4861499 load imb.: force 16.5% Step Time Lambda 4861500 97230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12757e+03 1.21479e+04 4.05846e+01 7.14553e+01 -9.12291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44140e+04 -1.50948e+04 -1.25350e+05 3.11794e+04 -9.41709e+04 Temperature Pressure (bar) Constr. rmsd 2.98246e+02 -2.36854e+01 1.97509e-04 DD step 4861999 load imb.: force 19.3% Step Time Lambda 4862000 97240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07366e+03 1.23959e+04 3.45657e+01 4.03081e+01 -9.13959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49310e+04 -1.52051e+04 -1.25988e+05 3.14417e+04 -9.45459e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 8.65798e+01 1.94855e-04 DD step 4862499 load imb.: force 17.8% Step Time Lambda 4862500 97250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85446e+03 1.23106e+04 4.14376e+01 5.08516e+01 -9.05492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51781e+04 -1.52837e+04 -1.25754e+05 3.10143e+04 -9.47393e+04 Temperature Pressure (bar) Constr. rmsd 2.96666e+02 7.69922e+01 1.96008e-04 DD step 4862999 load imb.: force 20.1% Step Time Lambda 4863000 97260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24072e+03 1.21992e+04 3.55206e+01 5.87883e+01 -9.07304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49681e+04 -1.51879e+04 -1.25352e+05 3.17313e+04 -9.36209e+04 Temperature Pressure (bar) Constr. rmsd 3.03525e+02 1.09798e+01 2.00904e-04 DD step 4863499 load imb.: force 22.3% Step Time Lambda 4863500 97270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17738e+03 1.23093e+04 3.23203e+01 6.16588e+01 -9.07303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43810e+04 -1.52923e+04 -1.24823e+05 3.16087e+04 -9.32142e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 5.16267e+01 2.03698e-04 DD step 4863999 load imb.: force 19.6% Step Time Lambda 4864000 97280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10170e+03 1.24160e+04 3.74936e+01 6.78680e+01 -9.07580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51268e+04 -1.53815e+04 -1.25643e+05 3.17574e+04 -9.38859e+04 Temperature Pressure (bar) Constr. rmsd 3.03775e+02 3.97547e+01 1.95768e-04 DD step 4864499 load imb.: force 21.3% Step Time Lambda 4864500 97290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07031e+03 1.22435e+04 3.34815e+01 7.06626e+01 -9.06974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54254e+04 -1.52379e+04 -1.25943e+05 3.13819e+04 -9.45608e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 5.82807e+01 1.82909e-04 DD step 4864999 load imb.: force 23.4% Step Time Lambda 4865000 97300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22720e+03 1.20592e+04 3.40792e+01 7.33281e+01 -9.21750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43630e+04 -1.51626e+04 -1.26307e+05 3.14117e+04 -9.48950e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 -1.00088e+02 1.85323e-04 DD step 4865499 load imb.: force 22.4% Step Time Lambda 4865500 97310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98070e+03 1.22941e+04 3.46361e+01 6.01055e+01 -9.10745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48528e+04 -1.51860e+04 -1.25744e+05 3.09825e+04 -9.47612e+04 Temperature Pressure (bar) Constr. rmsd 2.96363e+02 -9.41345e+01 1.88503e-04 DD step 4865999 load imb.: force 20.7% Step Time Lambda 4866000 97320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10709e+03 1.23768e+04 3.84581e+01 5.26629e+01 -9.11380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49443e+04 -1.52861e+04 -1.25793e+05 3.18480e+04 -9.39454e+04 Temperature Pressure (bar) Constr. rmsd 3.04641e+02 8.69445e+01 2.13804e-04 DD step 4866499 load imb.: force 25.0% Step Time Lambda 4866500 97330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94668e+03 1.21955e+04 3.08863e+01 6.12236e+01 -9.13447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41549e+04 -1.52167e+04 -1.25482e+05 3.18965e+04 -9.35854e+04 Temperature Pressure (bar) Constr. rmsd 3.05106e+02 -1.20218e+00 1.96607e-04 DD step 4866999 load imb.: force 17.4% Step Time Lambda 4867000 97340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27317e+03 1.23007e+04 3.11197e+01 4.64743e+01 -9.18689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46555e+04 -1.52347e+04 -1.26108e+05 3.13679e+04 -9.47397e+04 Temperature Pressure (bar) Constr. rmsd 3.00049e+02 -1.68732e+01 2.11077e-04 DD step 4867499 load imb.: force 19.0% Step Time Lambda 4867500 97350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12059e+03 1.23192e+04 3.32527e+01 6.86504e+01 -9.05920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48680e+04 -1.51975e+04 -1.25116e+05 3.15425e+04 -9.35733e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 2.45878e+01 1.98334e-04 DD step 4867999 load imb.: force 21.9% Step Time Lambda 4868000 97360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98656e+03 1.22341e+04 2.88134e+01 6.27123e+01 -9.06890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46849e+04 -1.53344e+04 -1.25396e+05 3.15957e+04 -9.38003e+04 Temperature Pressure (bar) Constr. rmsd 3.02229e+02 -6.64745e+01 2.06223e-04 DD step 4868499 load imb.: force 17.2% Step Time Lambda 4868500 97370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19527e+03 1.23245e+04 3.42294e+01 5.98365e+01 -9.09244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48413e+04 -1.53651e+04 -1.25517e+05 3.15071e+04 -9.40099e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 6.45477e+01 2.02946e-04 DD step 4868999 load imb.: force 19.8% Step Time Lambda 4869000 97380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15033e+03 1.23314e+04 3.02187e+01 5.77627e+01 -9.12043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48317e+04 -1.53145e+04 -1.25781e+05 3.16333e+04 -9.41474e+04 Temperature Pressure (bar) Constr. rmsd 3.02588e+02 -3.95927e+01 2.02979e-04 DD step 4869499 load imb.: force 19.8% Step Time Lambda 4869500 97390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98221e+03 1.21313e+04 3.91737e+01 3.82614e+01 -9.15752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44246e+04 -1.51496e+04 -1.25958e+05 3.13744e+04 -9.45840e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 8.73822e+01 1.96037e-04 DD step 4869999 load imb.: force 16.5% Step Time Lambda 4870000 97400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04475e+03 1.23223e+04 4.51499e+01 7.95417e+01 -9.07361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49062e+04 -1.53434e+04 -1.25494e+05 3.07912e+04 -9.47027e+04 Temperature Pressure (bar) Constr. rmsd 2.94533e+02 -2.56014e+01 2.02212e-04 DD step 4870499 load imb.: force 21.3% Step Time Lambda 4870500 97410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95027e+03 1.20624e+04 2.49221e+01 6.98966e+01 -9.09241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48474e+04 -1.51888e+04 -1.25853e+05 3.08376e+04 -9.50152e+04 Temperature Pressure (bar) Constr. rmsd 2.94977e+02 1.83999e+01 1.97771e-04 DD step 4870999 load imb.: force 20.0% Step Time Lambda 4871000 97420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19029e+03 1.27201e+04 3.92107e+01 6.16980e+01 -9.10398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51626e+04 -1.54629e+04 -1.25654e+05 3.14017e+04 -9.42523e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 1.69894e+01 1.97674e-04 DD step 4871499 load imb.: force 23.3% Step Time Lambda 4871500 97430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16140e+03 1.22383e+04 2.77709e+01 7.43818e+01 -9.12686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48066e+04 -1.52948e+04 -1.25868e+05 3.14114e+04 -9.44567e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 -1.04206e+02 1.87552e-04 DD step 4871999 load imb.: force 18.6% Step Time Lambda 4872000 97440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02591e+03 1.23586e+04 2.51784e+01 7.09093e+01 -9.11577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51918e+04 -1.52603e+04 -1.26129e+05 3.10669e+04 -9.50623e+04 Temperature Pressure (bar) Constr. rmsd 2.97170e+02 -4.33554e+01 1.97819e-04 DD step 4872499 load imb.: force 17.6% Step Time Lambda 4872500 97450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24473e+03 1.24302e+04 2.96399e+01 5.66317e+01 -9.12696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49459e+04 -1.53376e+04 -1.25792e+05 3.07707e+04 -9.50212e+04 Temperature Pressure (bar) Constr. rmsd 2.94336e+02 4.93633e+01 1.97588e-04 DD step 4872999 load imb.: force 18.7% Step Time Lambda 4873000 97460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24927e+03 1.21174e+04 4.69320e+01 5.34354e+01 -9.09580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48199e+04 -1.53275e+04 -1.25638e+05 3.15749e+04 -9.40634e+04 Temperature Pressure (bar) Constr. rmsd 3.02029e+02 5.81589e+01 1.93543e-04 DD step 4873499 load imb.: force 21.0% Step Time Lambda 4873500 97470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14603e+03 1.22066e+04 3.75352e+01 4.98534e+01 -9.09577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44975e+04 -1.52167e+04 -1.25232e+05 3.16149e+04 -9.36170e+04 Temperature Pressure (bar) Constr. rmsd 3.02412e+02 5.06798e+01 1.95895e-04 DD step 4873999 load imb.: force 21.3% Step Time Lambda 4874000 97480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07475e+03 1.20514e+04 3.89173e+01 4.88431e+01 -9.11416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44085e+04 -1.51470e+04 -1.25483e+05 3.10075e+04 -9.44756e+04 Temperature Pressure (bar) Constr. rmsd 2.96602e+02 7.24721e+01 1.88734e-04 DD step 4874499 load imb.: force 17.8% Step Time Lambda 4874500 97490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10310e+03 1.22836e+04 3.18334e+01 4.45059e+01 -9.05823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53210e+04 -1.52701e+04 -1.25710e+05 3.13948e+04 -9.43155e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 -1.57395e+01 1.96773e-04 DD step 4874999 load imb.: force 18.5% Step Time Lambda 4875000 97500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05852e+03 1.23694e+04 4.98461e+01 7.78472e+01 -9.17064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50864e+04 -1.52387e+04 -1.26476e+05 3.13302e+04 -9.51456e+04 Temperature Pressure (bar) Constr. rmsd 2.99689e+02 -4.40412e+01 1.97534e-04 DD step 4875499 load imb.: force 18.7% Step Time Lambda 4875500 97510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06007e+03 1.21730e+04 5.37166e+01 3.67049e+01 -9.11313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49627e+04 -1.52216e+04 -1.25992e+05 3.15103e+04 -9.44818e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 4.19930e+01 1.90825e-04 DD step 4875999 load imb.: force 19.8% Step Time Lambda 4876000 97520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93659e+03 1.22351e+04 3.24415e+01 8.53564e+01 -9.06658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46585e+04 -1.51763e+04 -1.25211e+05 3.15409e+04 -9.36702e+04 Temperature Pressure (bar) Constr. rmsd 3.01704e+02 1.13464e+00 1.99189e-04 DD step 4876499 load imb.: force 23.1% Step Time Lambda 4876500 97530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16130e+03 1.24215e+04 5.25670e+01 8.24593e+01 -9.09747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51664e+04 -1.53171e+04 -1.25740e+05 3.13022e+04 -9.44381e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 -2.98479e+01 1.94068e-04 DD step 4876999 load imb.: force 19.3% Step Time Lambda 4877000 97540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90901e+03 1.20997e+04 2.80166e+01 7.55884e+01 -9.12251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46914e+04 -1.51836e+04 -1.25988e+05 3.16044e+04 -9.43833e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 8.88718e+00 1.97679e-04 DD step 4877499 load imb.: force 21.4% Step Time Lambda 4877500 97550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90598e+03 1.23790e+04 3.26676e+01 4.42759e+01 -9.10353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51172e+04 -1.53343e+04 -1.26125e+05 3.14881e+04 -9.46368e+04 Temperature Pressure (bar) Constr. rmsd 3.01199e+02 -6.96830e+01 1.98678e-04 DD step 4877999 load imb.: force 21.2% Step Time Lambda 4878000 97560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09124e+03 1.21261e+04 4.11164e+01 5.06758e+01 -9.13435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45651e+04 -1.51216e+04 -1.25721e+05 3.11232e+04 -9.45979e+04 Temperature Pressure (bar) Constr. rmsd 2.97709e+02 -1.03712e+02 1.94694e-04 DD step 4878499 load imb.: force 20.8% Step Time Lambda 4878500 97570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95372e+03 1.22321e+04 5.07228e+01 6.59097e+01 -9.15101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50418e+04 -1.52626e+04 -1.26512e+05 3.12792e+04 -9.52328e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 -1.34887e+02 1.94737e-04 DD step 4878999 load imb.: force 19.1% Step Time Lambda 4879000 97580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08490e+03 1.23389e+04 3.69922e+01 7.06177e+01 -9.17339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50787e+04 -1.53320e+04 -1.26613e+05 3.16531e+04 -9.49600e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 -7.52366e+01 2.03067e-04 DD step 4879499 load imb.: force 20.0% Step Time Lambda 4879500 97590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27514e+03 1.23148e+04 2.81328e+01 6.58413e+01 -9.16822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53190e+04 -1.53064e+04 -1.26624e+05 3.08093e+04 -9.58145e+04 Temperature Pressure (bar) Constr. rmsd 2.94706e+02 -6.88956e+01 2.01351e-04 DD step 4879999 load imb.: force 19.3% Step Time Lambda 4880000 97600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05944e+03 1.22013e+04 3.83930e+01 5.53388e+01 -9.10149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45705e+04 -1.52545e+04 -1.25486e+05 3.14255e+04 -9.40600e+04 Temperature Pressure (bar) Constr. rmsd 3.00600e+02 -6.32755e+00 1.90355e-04 DD step 4880499 load imb.: force 18.0% Step Time Lambda 4880500 97610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14804e+03 1.22440e+04 4.73960e+01 6.07745e+01 -9.11338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44029e+04 -1.51860e+04 -1.25222e+05 3.14041e+04 -9.38183e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 6.73022e+01 1.94384e-04 DD step 4880999 load imb.: force 23.2% Step Time Lambda 4881000 97620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07230e+03 1.21636e+04 4.31359e+01 6.67515e+01 -9.14926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44027e+04 -1.51390e+04 -1.25688e+05 3.13329e+04 -9.43556e+04 Temperature Pressure (bar) Constr. rmsd 2.99714e+02 4.32419e+01 1.95973e-04 DD step 4881499 load imb.: force 20.7% Step Time Lambda 4881500 97630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00914e+03 1.24362e+04 2.60925e+01 4.09676e+01 -9.11654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53678e+04 -1.54461e+04 -1.26467e+05 3.10950e+04 -9.53719e+04 Temperature Pressure (bar) Constr. rmsd 2.97439e+02 -2.53771e+01 1.92201e-04 DD step 4881999 load imb.: force 19.3% Step Time Lambda 4882000 97640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23941e+03 1.20040e+04 3.15061e+01 9.56169e+01 -9.14033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53492e+04 -1.52117e+04 -1.26594e+05 3.14383e+04 -9.51555e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 1.02542e+02 2.00937e-04 DD step 4882499 load imb.: force 24.3% Step Time Lambda 4882500 97650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98721e+03 1.21892e+04 3.97307e+01 8.89444e+01 -9.04599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46558e+04 -1.52076e+04 -1.25018e+05 3.11466e+04 -9.38716e+04 Temperature Pressure (bar) Constr. rmsd 2.97932e+02 1.48595e+01 1.88788e-04 DD step 4882999 load imb.: force 20.4% Step Time Lambda 4883000 97660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00830e+03 1.20907e+04 3.87459e+01 8.77700e+01 -9.13861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44374e+04 -1.51380e+04 -1.25736e+05 3.13519e+04 -9.43841e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 8.41709e+01 1.82774e-04 DD step 4883499 load imb.: force 24.3% Step Time Lambda 4883500 97670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13521e+03 1.22615e+04 3.74586e+01 5.95252e+01 -9.11592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47719e+04 -1.53932e+04 -1.25831e+05 3.19748e+04 -9.38558e+04 Temperature Pressure (bar) Constr. rmsd 3.05854e+02 -2.12637e+01 2.03654e-04 DD step 4883999 load imb.: force 20.6% Step Time Lambda 4884000 97680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06394e+03 1.22952e+04 4.10678e+01 5.78470e+01 -9.14779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47357e+04 -1.53102e+04 -1.26066e+05 3.10066e+04 -9.50592e+04 Temperature Pressure (bar) Constr. rmsd 2.96593e+02 -3.98452e+01 2.00507e-04 DD step 4884499 load imb.: force 22.1% Step Time Lambda 4884500 97690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06816e+03 1.23589e+04 5.30076e+01 5.13020e+01 -9.13222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48860e+04 -1.53654e+04 -1.26042e+05 3.16041e+04 -9.44380e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 -1.21928e+02 1.99845e-04 DD step 4884999 load imb.: force 23.6% Step Time Lambda 4885000 97700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19083e+03 1.22450e+04 3.63653e+01 6.64036e+01 -9.11992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50347e+04 -1.52425e+04 -1.25938e+05 3.10314e+04 -9.49064e+04 Temperature Pressure (bar) Constr. rmsd 2.96830e+02 3.14549e+01 1.97535e-04 DD step 4885499 load imb.: force 19.5% Step Time Lambda 4885500 97710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02266e+03 1.22551e+04 4.00943e+01 5.84998e+01 -9.10033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51785e+04 -1.52591e+04 -1.26065e+05 3.12824e+04 -9.47821e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 7.08333e+01 1.98586e-04 DD step 4885999 load imb.: force 18.3% Step Time Lambda 4886000 97720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04989e+03 1.22307e+04 3.22931e+01 5.81775e+01 -9.13295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47531e+04 -1.53219e+04 -1.26033e+05 3.16847e+04 -9.43487e+04 Temperature Pressure (bar) Constr. rmsd 3.03079e+02 -4.49007e+01 1.96009e-04 DD step 4886499 load imb.: force 18.4% Step Time Lambda 4886500 97730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02796e+03 1.22718e+04 5.25743e+01 8.60496e+01 -9.09092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42933e+04 -1.51869e+04 -1.24951e+05 3.12451e+04 -9.37060e+04 Temperature Pressure (bar) Constr. rmsd 2.98874e+02 -1.29857e+01 2.04782e-04 DD step 4886999 load imb.: force 20.8% Step Time Lambda 4887000 97740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97849e+03 1.23460e+04 2.47242e+01 8.29933e+01 -9.12721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51306e+04 -1.53670e+04 -1.26337e+05 3.13120e+04 -9.50255e+04 Temperature Pressure (bar) Constr. rmsd 2.99515e+02 -1.49708e+01 1.94269e-04 DD step 4887499 load imb.: force 21.1% Step Time Lambda 4887500 97750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08347e+03 1.22184e+04 4.93613e+01 4.11667e+01 -9.12749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49096e+04 -1.53109e+04 -1.26103e+05 3.13706e+04 -9.47323e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 -3.07377e+01 1.90456e-04 DD step 4887999 load imb.: force 20.7% Step Time Lambda 4888000 97760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01081e+03 1.23160e+04 2.73212e+01 6.99226e+01 -9.08641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50641e+04 -1.54103e+04 -1.25915e+05 3.16156e+04 -9.42989e+04 Temperature Pressure (bar) Constr. rmsd 3.02419e+02 6.31971e+01 2.04707e-04 DD step 4888499 load imb.: force 22.3% Step Time Lambda 4888500 97770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36773e+03 1.22446e+04 4.97179e+01 7.03203e+01 -9.08891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48816e+04 -1.54037e+04 -1.25442e+05 3.13064e+04 -9.41357e+04 Temperature Pressure (bar) Constr. rmsd 2.99461e+02 -3.54661e-01 2.02893e-04 DD step 4888999 load imb.: force 25.2% Step Time Lambda 4889000 97780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03460e+03 1.21571e+04 3.55881e+01 5.71945e+01 -9.11866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50034e+04 -1.52712e+04 -1.26177e+05 3.11809e+04 -9.49957e+04 Temperature Pressure (bar) Constr. rmsd 2.98261e+02 -4.74861e+01 1.87184e-04 DD step 4889499 load imb.: force 20.3% Step Time Lambda 4889500 97790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90440e+03 1.23121e+04 3.41486e+01 7.10396e+01 -9.04768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48346e+04 -1.52099e+04 -1.25200e+05 3.13225e+04 -9.38770e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 2.78947e+01 1.96247e-04 DD step 4889999 load imb.: force 18.8% Step Time Lambda 4890000 97800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10482e+03 1.22382e+04 4.15004e+01 7.53950e+01 -9.13149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46719e+04 -1.52521e+04 -1.25779e+05 3.10381e+04 -9.47410e+04 Temperature Pressure (bar) Constr. rmsd 2.96894e+02 8.83784e+01 2.00590e-04 DD step 4890499 load imb.: force 16.9% Step Time Lambda 4890500 97810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99713e+03 1.23459e+04 2.79733e+01 7.09722e+01 -9.07528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46265e+04 -1.53455e+04 -1.25283e+05 3.14478e+04 -9.38351e+04 Temperature Pressure (bar) Constr. rmsd 3.00814e+02 7.07541e+01 1.94690e-04 DD step 4890999 load imb.: force 20.5% Step Time Lambda 4891000 97820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97861e+03 1.24932e+04 4.45207e+01 4.37605e+01 -9.06331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55605e+04 -1.53559e+04 -1.25989e+05 3.08906e+04 -9.50988e+04 Temperature Pressure (bar) Constr. rmsd 2.95484e+02 7.78815e+01 1.97751e-04 DD step 4891499 load imb.: force 20.8% Step Time Lambda 4891500 97830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02038e+03 1.24682e+04 3.46941e+01 8.88926e+01 -9.05461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49366e+04 -1.53980e+04 -1.25268e+05 3.09007e+04 -9.43678e+04 Temperature Pressure (bar) Constr. rmsd 2.95580e+02 4.75677e+01 1.85480e-04 DD step 4891999 load imb.: force 18.1% Step Time Lambda 4892000 97840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99298e+03 1.24316e+04 2.22157e+01 3.62501e+01 -9.07678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50064e+04 -1.52175e+04 -1.25509e+05 3.16181e+04 -9.38906e+04 Temperature Pressure (bar) Constr. rmsd 3.02442e+02 -2.20425e+01 2.10190e-04 DD step 4892499 load imb.: force 17.9% Step Time Lambda 4892500 97850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96076e+03 1.22214e+04 3.06199e+01 7.56800e+01 -9.13091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48520e+04 -1.52714e+04 -1.26144e+05 3.15008e+04 -9.46432e+04 Temperature Pressure (bar) Constr. rmsd 3.01321e+02 7.22391e+01 2.00908e-04 DD step 4892999 load imb.: force 18.3% Step Time Lambda 4893000 97860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16093e+03 1.24645e+04 4.00163e+01 7.03673e+01 -9.11337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51542e+04 -1.53877e+04 -1.25940e+05 3.10035e+04 -9.49361e+04 Temperature Pressure (bar) Constr. rmsd 2.96564e+02 8.00072e+00 2.08552e-04 DD step 4893499 load imb.: force 21.5% Step Time Lambda 4893500 97870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19291e+03 1.23212e+04 4.10619e+01 8.26200e+01 -9.06670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49249e+04 -1.53228e+04 -1.25277e+05 3.16129e+04 -9.36641e+04 Temperature Pressure (bar) Constr. rmsd 3.02393e+02 8.67241e+01 1.99867e-04 DD step 4893999 load imb.: force 20.7% Step Time Lambda 4894000 97880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99888e+03 1.24653e+04 3.23954e+01 6.96292e+01 -9.12158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53508e+04 -1.52833e+04 -1.26284e+05 3.16111e+04 -9.46726e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 3.48799e+01 1.83124e-04 DD step 4894499 load imb.: force 19.9% Step Time Lambda 4894500 97890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08381e+03 1.23653e+04 4.27510e+01 7.45381e+01 -9.06060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51710e+04 -1.53961e+04 -1.25607e+05 3.12126e+04 -9.43940e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 3.38788e+01 1.99916e-04 DD step 4894999 load imb.: force 16.6% Step Time Lambda 4895000 97900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00947e+03 1.23701e+04 4.03222e+01 5.51014e+01 -9.06033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54749e+04 -1.54213e+04 -1.26024e+05 3.13802e+04 -9.46443e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 9.10164e+01 2.08575e-04 DD step 4895499 load imb.: force 21.3% Step Time Lambda 4895500 97910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08347e+03 1.22911e+04 4.27567e+01 5.74702e+01 -9.10905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51270e+04 -1.53477e+04 -1.26090e+05 3.13275e+04 -9.47630e+04 Temperature Pressure (bar) Constr. rmsd 2.99663e+02 1.39227e+01 1.92398e-04 DD step 4895999 load imb.: force 17.1% Step Time Lambda 4896000 97920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00694e+03 1.20126e+04 3.14762e+01 6.42784e+01 -9.07137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47643e+04 -1.51489e+04 -1.25512e+05 3.11247e+04 -9.43869e+04 Temperature Pressure (bar) Constr. rmsd 2.97723e+02 -5.07760e+01 1.88671e-04 DD step 4896499 load imb.: force 21.3% Step Time Lambda 4896500 97930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08596e+03 1.21361e+04 3.25639e+01 6.62357e+01 -9.12266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47229e+04 -1.52024e+04 -1.25831e+05 3.10159e+04 -9.48151e+04 Temperature Pressure (bar) Constr. rmsd 2.96683e+02 1.98305e+01 1.90438e-04 DD step 4896999 load imb.: force 23.3% Step Time Lambda 4897000 97940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20175e+03 1.20932e+04 2.67681e+01 7.43260e+01 -9.13820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48670e+04 -1.53148e+04 -1.26168e+05 3.14092e+04 -9.47585e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 -3.89783e-01 1.96869e-04 DD step 4897499 load imb.: force 25.1% Step Time Lambda 4897500 97950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09739e+03 1.23561e+04 3.96676e+01 4.15543e+01 -9.06390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45462e+04 -1.52082e+04 -1.24859e+05 3.17368e+04 -9.31219e+04 Temperature Pressure (bar) Constr. rmsd 3.03578e+02 -2.93795e+00 2.13736e-04 DD step 4897999 load imb.: force 21.1% Step Time Lambda 4898000 97960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09390e+03 1.22589e+04 2.27565e+01 7.98931e+01 -9.05150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43401e+04 -1.51240e+04 -1.24524e+05 3.13231e+04 -9.32006e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 -3.56434e+01 1.92028e-04 DD step 4898499 load imb.: force 20.9% Step Time Lambda 4898500 97970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03854e+03 1.25150e+04 2.94556e+01 7.64796e+01 -9.12537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46623e+04 -1.53896e+04 -1.25646e+05 3.12801e+04 -9.43660e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 -3.10079e+01 2.00720e-04 DD step 4898999 load imb.: force 19.9% Step Time Lambda 4899000 97980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20635e+03 1.23280e+04 3.12922e+01 8.14843e+01 -9.11775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45146e+04 -1.52342e+04 -1.25279e+05 3.12006e+04 -9.40786e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 7.11339e+00 1.93728e-04 DD step 4899499 load imb.: force 17.4% Step Time Lambda 4899500 97990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11134e+03 1.21481e+04 2.33874e+01 7.30896e+01 -9.11780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43267e+04 -1.51263e+04 -1.25275e+05 3.18500e+04 -9.34251e+04 Temperature Pressure (bar) Constr. rmsd 3.04661e+02 1.55764e+01 2.01521e-04 DD step 4899999 load imb.: force 20.2% Step Time Lambda 4900000 98000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95934e+03 1.20286e+04 3.32390e+01 6.37846e+01 -9.10531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44279e+04 -1.52275e+04 -1.25624e+05 3.12631e+04 -9.43604e+04 Temperature Pressure (bar) Constr. rmsd 2.99047e+02 -6.01150e+01 1.91859e-04 DD step 4900499 load imb.: force 20.5% Step Time Lambda 4900500 98010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04933e+03 1.21866e+04 3.33617e+01 9.85005e+01 -9.11527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43157e+04 -1.53031e+04 -1.25404e+05 3.13372e+04 -9.40663e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 3.37696e+01 1.93115e-04 DD step 4900999 load imb.: force 19.1% Step Time Lambda 4901000 98020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15425e+03 1.19515e+04 3.72421e+01 8.47575e+01 -9.11210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.51479e+04 -1.25840e+05 3.16452e+04 -9.41947e+04 Temperature Pressure (bar) Constr. rmsd 3.02702e+02 4.05137e+01 1.88075e-04 DD step 4901499 load imb.: force 20.3% Step Time Lambda 4901500 98030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24132e+03 1.22959e+04 4.95775e+01 7.38491e+01 -9.11204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45909e+04 -1.54061e+04 -1.25457e+05 3.10135e+04 -9.44434e+04 Temperature Pressure (bar) Constr. rmsd 2.96659e+02 -6.56222e+01 1.97654e-04 DD step 4901999 load imb.: force 18.6% Step Time Lambda 4902000 98040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04814e+03 1.23135e+04 3.45222e+01 6.66382e+01 -9.11421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54528e+04 -1.52607e+04 -1.26393e+05 3.09794e+04 -9.54135e+04 Temperature Pressure (bar) Constr. rmsd 2.96333e+02 -5.70556e+00 1.89617e-04 DD step 4902499 load imb.: force 19.9% Step Time Lambda 4902500 98050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08762e+03 1.21768e+04 4.09640e+01 5.84904e+01 -9.15450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48340e+04 -1.51835e+04 -1.26199e+05 3.12540e+04 -9.49446e+04 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 -5.65834e+01 1.97679e-04 DD step 4902999 load imb.: force 24.3% Step Time Lambda 4903000 98060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25513e+03 1.22421e+04 3.19994e+01 5.06431e+01 -9.09078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42064e+04 -1.53149e+04 -1.24849e+05 3.09802e+04 -9.38691e+04 Temperature Pressure (bar) Constr. rmsd 2.96340e+02 2.53347e+01 1.90540e-04 DD step 4903499 load imb.: force 16.0% Step Time Lambda 4903500 98070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06145e+03 1.23400e+04 2.92327e+01 6.64326e+01 -9.09204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50378e+04 -1.53962e+04 -1.25857e+05 3.15917e+04 -9.42655e+04 Temperature Pressure (bar) Constr. rmsd 3.02190e+02 -2.58579e+01 1.94437e-04 DD step 4903999 load imb.: force 16.7% Step Time Lambda 4904000 98080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10443e+03 1.23458e+04 3.73617e+01 5.54723e+01 -9.13338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44934e+04 -1.51552e+04 -1.25439e+05 3.10814e+04 -9.43579e+04 Temperature Pressure (bar) Constr. rmsd 2.97309e+02 4.31614e+00 2.02673e-04 DD step 4904499 load imb.: force 18.0% Step Time Lambda 4904500 98090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14948e+03 1.25752e+04 3.47498e+01 6.10119e+01 -9.11073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56400e+04 -1.55995e+04 -1.26526e+05 3.10989e+04 -9.54275e+04 Temperature Pressure (bar) Constr. rmsd 2.97477e+02 8.45504e+01 1.96354e-04 DD step 4904999 load imb.: force 18.6% Step Time Lambda 4905000 98100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01841e+03 1.23289e+04 4.56745e+01 5.05099e+01 -9.08731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50517e+04 -1.53373e+04 -1.25819e+05 3.16159e+04 -9.42026e+04 Temperature Pressure (bar) Constr. rmsd 3.02422e+02 -6.33475e+01 1.94641e-04 DD step 4905499 load imb.: force 18.2% Step Time Lambda 4905500 98110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10941e+03 1.22712e+04 4.30664e+01 6.68092e+01 -9.11489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46123e+04 -1.53649e+04 -1.25636e+05 3.15718e+04 -9.40639e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 -2.68792e+01 2.02164e-04 DD step 4905999 load imb.: force 17.7% Step Time Lambda 4906000 98120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97270e+03 1.22891e+04 3.18472e+01 6.93403e+01 -9.13154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49170e+04 -1.53455e+04 -1.26215e+05 3.13750e+04 -9.48400e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 -2.42359e+00 2.02282e-04 DD step 4906499 load imb.: force 21.0% Step Time Lambda 4906500 98130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25108e+03 1.23924e+04 3.71506e+01 5.95342e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55061e+04 -1.53704e+04 -1.26294e+05 3.12181e+04 -9.50758e+04 Temperature Pressure (bar) Constr. rmsd 2.98616e+02 5.03101e+01 1.98666e-04 DD step 4906999 load imb.: force 20.7% Step Time Lambda 4907000 98140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93980e+03 1.22928e+04 4.10373e+01 7.31350e+01 -9.13197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48019e+04 -1.51433e+04 -1.25918e+05 3.12147e+04 -9.47034e+04 Temperature Pressure (bar) Constr. rmsd 2.98584e+02 6.39192e+01 1.88413e-04 DD step 4907499 load imb.: force 17.8% Step Time Lambda 4907500 98150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03075e+03 1.25121e+04 4.20695e+01 7.65168e+01 -9.08799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49802e+04 -1.53350e+04 -1.25534e+05 3.12127e+04 -9.43210e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 5.08781e+00 1.90139e-04 DD step 4907999 load imb.: force 18.2% Step Time Lambda 4908000 98160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09322e+03 1.23903e+04 2.88097e+01 7.64621e+01 -9.07111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51296e+04 -1.53498e+04 -1.25602e+05 3.15129e+04 -9.40888e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 -4.08149e+01 2.06164e-04 DD step 4908499 load imb.: force 22.1% Step Time Lambda 4908500 98170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13339e+03 1.20350e+04 2.83887e+01 6.30084e+01 -9.10219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42727e+04 -1.51094e+04 -1.25144e+05 3.13494e+04 -9.37948e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 1.06067e+01 1.95308e-04 DD step 4908999 load imb.: force 19.0% Step Time Lambda 4909000 98180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99219e+03 1.22922e+04 2.87239e+01 5.97638e+01 -9.06140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49365e+04 -1.51748e+04 -1.25352e+05 3.14404e+04 -9.39119e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 2.91933e+01 1.93211e-04 DD step 4909499 load imb.: force 18.1% Step Time Lambda 4909500 98190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14565e+03 1.23926e+04 2.16155e+01 5.38847e+01 -9.08315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49683e+04 -1.53601e+04 -1.25546e+05 3.09816e+04 -9.45645e+04 Temperature Pressure (bar) Constr. rmsd 2.96354e+02 -1.56738e+01 1.93803e-04 DD step 4909999 load imb.: force 18.5% Step Time Lambda 4910000 98200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17963e+03 1.21617e+04 3.20227e+01 6.38426e+01 -9.07075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49785e+04 -1.52245e+04 -1.25473e+05 3.15956e+04 -9.38777e+04 Temperature Pressure (bar) Constr. rmsd 3.02227e+02 -4.90430e+01 1.86216e-04 DD step 4910499 load imb.: force 21.7% Step Time Lambda 4910500 98210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06656e+03 1.22603e+04 4.45008e+01 5.37599e+01 -9.12528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44950e+04 -1.51663e+04 -1.25489e+05 3.17170e+04 -9.37721e+04 Temperature Pressure (bar) Constr. rmsd 3.03388e+02 5.72810e+01 2.18677e-04 DD step 4910999 load imb.: force 19.7% Step Time Lambda 4911000 98220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10489e+03 1.24747e+04 3.00797e+01 5.47482e+01 -9.08026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50545e+04 -1.52767e+04 -1.25469e+05 3.12395e+04 -9.42298e+04 Temperature Pressure (bar) Constr. rmsd 2.98821e+02 5.23482e+01 1.96695e-04 DD step 4911499 load imb.: force 18.6% Step Time Lambda 4911500 98230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91719e+03 1.24555e+04 2.90329e+01 8.15129e+01 -9.14891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49213e+04 -1.52911e+04 -1.26218e+05 3.14132e+04 -9.48051e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 -1.21068e+02 2.02063e-04 DD step 4911999 load imb.: force 20.2% Step Time Lambda 4912000 98240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99678e+03 1.21339e+04 3.11974e+01 7.10422e+01 -9.12027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45040e+04 -1.52063e+04 -1.25680e+05 3.14691e+04 -9.42110e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 -1.37619e+00 1.93334e-04 DD step 4912499 load imb.: force 17.3% Step Time Lambda 4912500 98250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09180e+03 1.23597e+04 4.97351e+01 7.18448e+01 -9.14969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49659e+04 -1.53479e+04 -1.26238e+05 3.16652e+04 -9.45724e+04 Temperature Pressure (bar) Constr. rmsd 3.02893e+02 8.34412e+01 2.10564e-04 DD step 4912999 load imb.: force 17.4% Step Time Lambda 4913000 98260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15572e+03 1.20351e+04 3.47229e+01 4.78156e+01 -9.07779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45914e+04 -1.51339e+04 -1.25230e+05 3.11564e+04 -9.40734e+04 Temperature Pressure (bar) Constr. rmsd 2.98026e+02 3.65341e+01 1.91254e-04 DD step 4913499 load imb.: force 20.1% Step Time Lambda 4913500 98270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96959e+03 1.23979e+04 3.29815e+01 5.05221e+01 -9.09246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53906e+04 -1.53657e+04 -1.26230e+05 3.06404e+04 -9.55895e+04 Temperature Pressure (bar) Constr. rmsd 2.93090e+02 7.07690e+01 2.04082e-04 DD step 4913999 load imb.: force 19.2% Step Time Lambda 4914000 98280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92428e+03 1.23719e+04 2.88463e+01 5.55115e+01 -9.08218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51976e+04 -1.52461e+04 -1.25885e+05 3.11635e+04 -9.47213e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 -1.13066e+00 1.93347e-04 DD step 4914499 load imb.: force 19.6% Step Time Lambda 4914500 98290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22893e+03 1.23576e+04 1.97706e+01 9.47012e+01 -9.09144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50112e+04 -1.53350e+04 -1.25560e+05 3.11475e+04 -9.44122e+04 Temperature Pressure (bar) Constr. rmsd 2.97941e+02 2.39815e+01 1.94937e-04 DD step 4914999 load imb.: force 19.3% Step Time Lambda 4915000 98300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24365e+03 1.24686e+04 2.20725e+01 7.34059e+01 -9.18127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46546e+04 -1.54115e+04 -1.26071e+05 3.09372e+04 -9.51339e+04 Temperature Pressure (bar) Constr. rmsd 2.95929e+02 -5.51734e+01 1.91819e-04 DD step 4915499 load imb.: force 19.7% Step Time Lambda 4915500 98310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02234e+03 1.23310e+04 2.83842e+01 5.74228e+01 -9.08450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.52226e+04 -1.25483e+05 3.13636e+04 -9.41194e+04 Temperature Pressure (bar) Constr. rmsd 3.00008e+02 3.88803e+01 2.01902e-04 DD step 4915999 load imb.: force 18.8% Step Time Lambda 4916000 98320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29662e+03 1.22863e+04 2.91471e+01 5.11945e+01 -9.10728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45840e+04 -1.52798e+04 -1.25273e+05 3.11318e+04 -9.41416e+04 Temperature Pressure (bar) Constr. rmsd 2.97790e+02 -4.04749e+01 1.95711e-04 DD step 4916499 load imb.: force 19.2% Step Time Lambda 4916500 98330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18344e+03 1.23376e+04 3.66622e+01 6.50325e+01 -9.06899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48613e+04 -1.53049e+04 -1.25233e+05 3.08898e+04 -9.43436e+04 Temperature Pressure (bar) Constr. rmsd 2.95476e+02 -2.02544e+01 1.93336e-04 DD step 4916999 load imb.: force 18.7% Step Time Lambda 4917000 98340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27654e+03 1.21651e+04 2.90401e+01 4.22708e+01 -9.10265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44762e+04 -1.52269e+04 -1.25217e+05 3.11206e+04 -9.40960e+04 Temperature Pressure (bar) Constr. rmsd 2.97683e+02 -1.17921e+01 1.91643e-04 DD step 4917499 load imb.: force 20.1% Step Time Lambda 4917500 98350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13713e+03 1.23774e+04 3.61361e+01 6.25396e+01 -9.10032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54754e+04 -1.53032e+04 -1.26169e+05 3.15073e+04 -9.46614e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 -1.61610e+01 1.93054e-04 DD step 4917999 load imb.: force 18.3% Step Time Lambda 4918000 98360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95840e+03 1.24175e+04 4.64102e+01 4.70556e+01 -9.13481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49443e+04 -1.52319e+04 -1.26055e+05 3.14995e+04 -9.45553e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 1.85174e+01 1.92442e-04 DD step 4918499 load imb.: force 17.2% Step Time Lambda 4918500 98370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19190e+03 1.22191e+04 3.17776e+01 5.73229e+01 -9.07402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51258e+04 -1.53118e+04 -1.25678e+05 3.15412e+04 -9.41364e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 2.96004e+01 1.99200e-04 DD step 4918999 load imb.: force 19.6% Step Time Lambda 4919000 98380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07482e+03 1.20939e+04 3.08067e+01 6.77549e+01 -9.09298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47608e+04 -1.51774e+04 -1.25601e+05 3.12991e+04 -9.43016e+04 Temperature Pressure (bar) Constr. rmsd 2.99391e+02 6.33352e+01 2.06784e-04 DD step 4919499 load imb.: force 20.7% Step Time Lambda 4919500 98390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84035e+03 1.21400e+04 3.42384e+01 7.67878e+01 -9.14396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44113e+04 -1.51056e+04 -1.25865e+05 3.14278e+04 -9.44373e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 -2.82657e+01 1.97952e-04 DD step 4919999 load imb.: force 19.4% Step Time Lambda 4920000 98400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19960e+03 1.25403e+04 2.87484e+01 5.70678e+01 -9.17759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52887e+04 -1.54172e+04 -1.26656e+05 3.11504e+04 -9.55058e+04 Temperature Pressure (bar) Constr. rmsd 2.97968e+02 -1.16168e+01 1.84000e-04 DD step 4920499 load imb.: force 23.6% Step Time Lambda 4920500 98410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09367e+03 1.22830e+04 2.90730e+01 5.54191e+01 -9.08740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55810e+04 -1.52922e+04 -1.26286e+05 3.13722e+04 -9.49138e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 6.78462e+01 1.98871e-04 DD step 4920999 load imb.: force 23.0% Step Time Lambda 4921000 98420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01710e+03 1.23303e+04 3.87299e+01 3.85172e+01 -9.02733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46892e+04 -1.52522e+04 -1.24790e+05 3.10383e+04 -9.37518e+04 Temperature Pressure (bar) Constr. rmsd 2.96896e+02 -4.20923e+01 1.95705e-04 DD step 4921499 load imb.: force 21.2% Step Time Lambda 4921500 98430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98069e+03 1.24953e+04 3.48773e+01 5.20872e+01 -9.11555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51246e+04 -1.51413e+04 -1.25858e+05 3.13246e+04 -9.45338e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 2.31459e+01 1.97772e-04 DD step 4921999 load imb.: force 18.3% Step Time Lambda 4922000 98440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06013e+03 1.22678e+04 3.78548e+01 7.19021e+01 -9.07893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52827e+04 -1.53460e+04 -1.25980e+05 3.14338e+04 -9.45465e+04 Temperature Pressure (bar) Constr. rmsd 3.00680e+02 1.41498e+01 2.02813e-04 DD step 4922499 load imb.: force 20.3% Step Time Lambda 4922500 98450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08171e+03 1.19884e+04 4.46897e+01 5.76287e+01 -9.19557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44860e+04 -1.50364e+04 -1.26306e+05 3.17285e+04 -9.45772e+04 Temperature Pressure (bar) Constr. rmsd 3.03499e+02 -1.05895e+02 1.87579e-04 DD step 4922999 load imb.: force 18.0% Step Time Lambda 4923000 98460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09406e+03 1.24729e+04 4.40333e+01 4.24876e+01 -9.08591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51724e+04 -1.54126e+04 -1.25791e+05 3.14911e+04 -9.42994e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 -2.44549e+01 1.96426e-04 DD step 4923499 load imb.: force 18.3% Step Time Lambda 4923500 98470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94330e+03 1.21285e+04 3.52350e+01 4.82836e+01 -9.05979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51597e+04 -1.53417e+04 -1.25944e+05 3.13024e+04 -9.46416e+04 Temperature Pressure (bar) Constr. rmsd 2.99423e+02 6.08533e+01 1.88263e-04 DD step 4923999 load imb.: force 22.1% Step Time Lambda 4924000 98480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12665e+03 1.22630e+04 3.26212e+01 5.49537e+01 -9.15196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49204e+04 -1.52660e+04 -1.26229e+05 3.16831e+04 -9.45458e+04 Temperature Pressure (bar) Constr. rmsd 3.03064e+02 -7.57473e+01 2.00998e-04 DD step 4924499 load imb.: force 19.3% Step Time Lambda 4924500 98490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17514e+03 1.22496e+04 3.51688e+01 5.54895e+01 -9.11903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48605e+04 -1.51838e+04 -1.25719e+05 3.18329e+04 -9.38864e+04 Temperature Pressure (bar) Constr. rmsd 3.04497e+02 -4.35660e+01 1.92047e-04 DD step 4924999 load imb.: force 17.7% Step Time Lambda 4925000 98500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14788e+03 1.24217e+04 3.01109e+01 6.58485e+01 -9.12261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51504e+04 -1.53089e+04 -1.26020e+05 3.15132e+04 -9.45068e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 9.61832e+01 2.09000e-04 DD step 4925499 load imb.: force 18.5% Step Time Lambda 4925500 98510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08173e+03 1.22165e+04 4.41119e+01 5.73498e+01 -9.08506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45996e+04 -1.52842e+04 -1.25335e+05 3.18542e+04 -9.34804e+04 Temperature Pressure (bar) Constr. rmsd 3.04701e+02 -4.02838e+01 1.92456e-04 DD step 4925999 load imb.: force 19.6% Step Time Lambda 4926000 98520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97538e+03 1.21622e+04 2.99067e+01 5.35862e+01 -9.10987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43455e+04 -1.51776e+04 -1.25401e+05 3.15025e+04 -9.38982e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 2.69600e+01 2.01090e-04 DD step 4926499 load imb.: force 23.2% Step Time Lambda 4926500 98530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11509e+03 1.24404e+04 3.18619e+01 5.70111e+01 -9.12788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51730e+04 -1.54110e+04 -1.26218e+05 3.13569e+04 -9.48615e+04 Temperature Pressure (bar) Constr. rmsd 2.99944e+02 -5.00768e+01 1.92119e-04 DD step 4926999 load imb.: force 24.0% Step Time Lambda 4927000 98540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90356e+03 1.24383e+04 4.53902e+01 7.97252e+01 -9.14674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53687e+04 -1.54653e+04 -1.26834e+05 3.10004e+04 -9.58340e+04 Temperature Pressure (bar) Constr. rmsd 2.96534e+02 2.50323e+01 1.94094e-04 DD step 4927499 load imb.: force 23.3% Step Time Lambda 4927500 98550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07499e+03 1.21318e+04 2.52347e+01 5.80966e+01 -9.15889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47974e+04 -1.51603e+04 -1.26257e+05 3.15916e+04 -9.46650e+04 Temperature Pressure (bar) Constr. rmsd 3.02189e+02 1.06281e+02 1.94030e-04 DD step 4927999 load imb.: force 23.7% Step Time Lambda 4928000 98560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19295e+03 1.22471e+04 2.93064e+01 6.07792e+01 -9.08237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49121e+04 -1.53094e+04 -1.25515e+05 3.17682e+04 -9.37468e+04 Temperature Pressure (bar) Constr. rmsd 3.03879e+02 1.40832e+01 2.05948e-04 DD step 4928499 load imb.: force 17.8% Step Time Lambda 4928500 98570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15983e+03 1.22945e+04 3.63921e+01 6.98212e+01 -9.13610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54491e+04 -1.53473e+04 -1.26597e+05 3.18984e+04 -9.46986e+04 Temperature Pressure (bar) Constr. rmsd 3.05124e+02 1.56856e+01 1.98523e-04 DD step 4928999 load imb.: force 19.8% Step Time Lambda 4929000 98580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99456e+03 1.22408e+04 3.13944e+01 5.89637e+01 -9.11230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50040e+04 -1.52558e+04 -1.26057e+05 3.10241e+04 -9.50330e+04 Temperature Pressure (bar) Constr. rmsd 2.96761e+02 2.27613e+01 2.04612e-04 DD step 4929499 load imb.: force 21.4% Step Time Lambda 4929500 98590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06629e+03 1.23868e+04 3.11073e+01 4.45059e+01 -9.11153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49796e+04 -1.53682e+04 -1.25934e+05 3.08332e+04 -9.51013e+04 Temperature Pressure (bar) Constr. rmsd 2.94935e+02 -1.09765e+01 1.97680e-04 DD step 4929999 load imb.: force 19.4% Step Time Lambda 4930000 98600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00254e+03 1.23897e+04 2.60866e+01 4.40837e+01 -9.10462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51483e+04 -1.53668e+04 -1.26099e+05 3.11904e+04 -9.49085e+04 Temperature Pressure (bar) Constr. rmsd 2.98351e+02 9.18727e+00 1.97627e-04 DD step 4930499 load imb.: force 22.0% Step Time Lambda 4930500 98610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21457e+03 1.19716e+04 2.50596e+01 7.46490e+01 -9.06627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49174e+04 -1.52465e+04 -1.25541e+05 3.18699e+04 -9.36707e+04 Temperature Pressure (bar) Constr. rmsd 3.04851e+02 -1.32224e+01 1.96522e-04 DD step 4930999 load imb.: force 20.7% Step Time Lambda 4931000 98620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35658e+03 1.20892e+04 3.41490e+01 6.16023e+01 -9.09372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45586e+04 -1.52578e+04 -1.25212e+05 3.10188e+04 -9.41932e+04 Temperature Pressure (bar) Constr. rmsd 2.96710e+02 -6.20777e+01 1.82609e-04 DD step 4931499 load imb.: force 18.2% Step Time Lambda 4931500 98630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21785e+03 1.21810e+04 2.25478e+01 4.88024e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46287e+04 -1.53058e+04 -1.25543e+05 3.11011e+04 -9.44418e+04 Temperature Pressure (bar) Constr. rmsd 2.97497e+02 -7.70654e+01 1.98285e-04 DD step 4931999 load imb.: force 19.8% Step Time Lambda 4932000 98640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12611e+03 1.23598e+04 4.27986e+01 6.53297e+01 -9.13135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51988e+04 -1.52648e+04 -1.26183e+05 3.13341e+04 -9.48489e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 1.20465e+01 1.98881e-04 DD step 4932499 load imb.: force 18.9% Step Time Lambda 4932500 98650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95079e+03 1.23100e+04 2.76934e+01 6.28005e+01 -9.11681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49978e+04 -1.52001e+04 -1.26015e+05 3.18007e+04 -9.42140e+04 Temperature Pressure (bar) Constr. rmsd 3.04189e+02 -1.83624e+01 2.09370e-04 DD step 4932999 load imb.: force 19.0% Step Time Lambda 4933000 98660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97509e+03 1.22829e+04 2.45020e+01 5.41432e+01 -9.06792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56462e+04 -1.53894e+04 -1.26378e+05 3.08904e+04 -9.54877e+04 Temperature Pressure (bar) Constr. rmsd 2.95482e+02 5.06966e+01 1.87381e-04 DD step 4933499 load imb.: force 17.7% Step Time Lambda 4933500 98670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01764e+03 1.22714e+04 2.99842e+01 5.28516e+01 -9.09784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47093e+04 -1.52178e+04 -1.25534e+05 3.15356e+04 -9.39980e+04 Temperature Pressure (bar) Constr. rmsd 3.01654e+02 -6.70983e+01 2.00002e-04 DD step 4933999 load imb.: force 17.2% Step Time Lambda 4934000 98680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09644e+03 1.22810e+04 4.71489e+01 5.28687e+01 -9.13651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47429e+04 -1.52596e+04 -1.25890e+05 3.12494e+04 -9.46408e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 -2.48779e+01 1.92191e-04 DD step 4934499 load imb.: force 19.9% Step Time Lambda 4934500 98690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97504e+03 1.23004e+04 3.27142e+01 5.58682e+01 -9.10092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49827e+04 -1.53274e+04 -1.25955e+05 3.10830e+04 -9.48722e+04 Temperature Pressure (bar) Constr. rmsd 2.97324e+02 7.22510e+00 1.82466e-04 DD step 4934999 load imb.: force 21.4% Step Time Lambda 4935000 98700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00253e+03 1.23208e+04 1.84950e+01 5.17403e+01 -9.11521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46820e+04 -1.52724e+04 -1.25713e+05 3.12902e+04 -9.44228e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 -3.14762e+01 1.96022e-04 DD step 4935499 load imb.: force 18.7% Step Time Lambda 4935500 98710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13993e+03 1.24858e+04 3.23288e+01 4.35395e+01 -9.16406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50755e+04 -1.53685e+04 -1.26383e+05 3.10165e+04 -9.53665e+04 Temperature Pressure (bar) Constr. rmsd 2.96688e+02 -3.65603e+01 1.86988e-04 DD step 4935999 load imb.: force 18.4% Step Time Lambda 4936000 98720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10540e+03 1.21498e+04 3.97887e+01 6.93134e+01 -9.16711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50024e+04 -1.51716e+04 -1.26481e+05 3.03257e+04 -9.61550e+04 Temperature Pressure (bar) Constr. rmsd 2.90081e+02 4.17541e+01 2.06566e-04 DD step 4936499 load imb.: force 19.6% Step Time Lambda 4936500 98730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92916e+03 1.22881e+04 2.69137e+01 7.59997e+01 -9.11580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49318e+04 -1.50598e+04 -1.25829e+05 3.20107e+04 -9.38186e+04 Temperature Pressure (bar) Constr. rmsd 3.06198e+02 2.13018e+01 2.01781e-04 DD step 4936999 load imb.: force 19.8% Step Time Lambda 4937000 98740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00575e+03 1.23652e+04 4.74505e+01 5.39836e+01 -9.05856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52093e+04 -1.51662e+04 -1.25489e+05 3.08476e+04 -9.46412e+04 Temperature Pressure (bar) Constr. rmsd 2.95072e+02 5.30056e+01 2.07512e-04 DD step 4937499 load imb.: force 23.1% Step Time Lambda 4937500 98750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98398e+03 1.22405e+04 1.82225e+01 8.22535e+01 -9.08187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51389e+04 -1.53060e+04 -1.25939e+05 3.16427e+04 -9.42959e+04 Temperature Pressure (bar) Constr. rmsd 3.02678e+02 -4.78144e+01 1.98080e-04 DD step 4937999 load imb.: force 17.9% Step Time Lambda 4938000 98760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06165e+03 1.23695e+04 3.26698e+01 6.81842e+01 -9.12155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48682e+04 -1.52256e+04 -1.25777e+05 3.12144e+04 -9.45629e+04 Temperature Pressure (bar) Constr. rmsd 2.98581e+02 3.63026e+01 2.02219e-04 DD step 4938499 load imb.: force 15.9% Step Time Lambda 4938500 98770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28215e+03 1.20880e+04 4.09540e+01 3.50475e+01 -9.13099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46880e+04 -1.52658e+04 -1.25818e+05 3.10949e+04 -9.47227e+04 Temperature Pressure (bar) Constr. rmsd 2.97437e+02 2.52505e+00 2.02645e-04 DD step 4938999 load imb.: force 22.8% Step Time Lambda 4939000 98780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84330e+03 1.24758e+04 4.73148e+01 6.43046e+01 -9.11985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50026e+04 -1.53378e+04 -1.26108e+05 3.17519e+04 -9.43563e+04 Temperature Pressure (bar) Constr. rmsd 3.03722e+02 -9.38855e+01 1.90067e-04 DD step 4939499 load imb.: force 15.9% Step Time Lambda 4939500 98790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01355e+03 1.22377e+04 2.25692e+01 4.24361e+01 -9.09524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50018e+04 -1.52488e+04 -1.25887e+05 3.14925e+04 -9.43943e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 -4.38897e+01 1.93930e-04 DD step 4939999 load imb.: force 18.7% Step Time Lambda 4940000 98800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94923e+03 1.24677e+04 3.76937e+01 7.29714e+01 -9.12486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50205e+04 -1.52846e+04 -1.26026e+05 3.08026e+04 -9.52236e+04 Temperature Pressure (bar) Constr. rmsd 2.94641e+02 -3.86266e+01 1.97514e-04 DD step 4940499 load imb.: force 18.3% Step Time Lambda 4940500 98810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94673e+03 1.23533e+04 3.29276e+01 6.12323e+01 -9.09998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43164e+04 -1.52696e+04 -1.25192e+05 3.14346e+04 -9.37570e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 -4.06063e+01 2.02985e-04 DD step 4940999 load imb.: force 19.6% Step Time Lambda 4941000 98820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06737e+03 1.21974e+04 4.09396e+01 5.80118e+01 -9.10523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45277e+04 -1.50749e+04 -1.25291e+05 3.14452e+04 -9.38460e+04 Temperature Pressure (bar) Constr. rmsd 3.00789e+02 4.76799e+01 2.05916e-04 DD step 4941499 load imb.: force 20.2% Step Time Lambda 4941500 98830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06392e+03 1.20897e+04 2.97120e+01 4.70272e+01 -9.03738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44904e+04 -1.51745e+04 -1.24808e+05 3.09415e+04 -9.38669e+04 Temperature Pressure (bar) Constr. rmsd 2.95970e+02 3.54940e+00 1.82236e-04 DD step 4941999 load imb.: force 21.5% Step Time Lambda 4942000 98840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99587e+03 1.22798e+04 1.94851e+01 5.69978e+01 -9.11863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49774e+04 -1.53120e+04 -1.26124e+05 3.17045e+04 -9.44191e+04 Temperature Pressure (bar) Constr. rmsd 3.03269e+02 4.79152e+01 1.95048e-04 DD step 4942499 load imb.: force 24.8% Step Time Lambda 4942500 98850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00468e+03 1.23087e+04 4.74787e+01 8.48882e+01 -9.12424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43585e+04 -1.51318e+04 -1.25287e+05 3.18052e+04 -9.34818e+04 Temperature Pressure (bar) Constr. rmsd 3.04232e+02 5.19375e+01 2.04069e-04 DD step 4942999 load imb.: force 21.4% Step Time Lambda 4943000 98860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04098e+03 1.22957e+04 4.42566e+01 4.91530e+01 -9.09986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54187e+04 -1.53651e+04 -1.26352e+05 3.12807e+04 -9.50715e+04 Temperature Pressure (bar) Constr. rmsd 2.99216e+02 -1.05437e+01 1.96186e-04 DD step 4943499 load imb.: force 17.3% Step Time Lambda 4943500 98870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08289e+03 1.23683e+04 3.00053e+01 7.35973e+01 -9.10441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47288e+04 -1.52712e+04 -1.25489e+05 3.13010e+04 -9.41882e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 -3.90002e+01 1.90023e-04 DD step 4943999 load imb.: force 20.7% Step Time Lambda 4944000 98880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02879e+03 1.25371e+04 3.21800e+01 4.65729e+01 -9.10830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51170e+04 -1.52817e+04 -1.25837e+05 3.08059e+04 -9.50311e+04 Temperature Pressure (bar) Constr. rmsd 2.94674e+02 2.36004e+01 1.82099e-04 DD step 4944499 load imb.: force 20.4% Step Time Lambda 4944500 98890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95393e+03 1.24009e+04 3.16753e+01 5.60105e+01 -9.10868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46710e+04 -1.52067e+04 -1.25522e+05 3.16799e+04 -9.38421e+04 Temperature Pressure (bar) Constr. rmsd 3.03034e+02 1.31733e+01 1.99825e-04 DD step 4944999 load imb.: force 20.9% Step Time Lambda 4945000 98900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99846e+03 1.22162e+04 2.90545e+01 6.68704e+01 -9.12391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49294e+04 -1.51872e+04 -1.26045e+05 3.17680e+04 -9.42772e+04 Temperature Pressure (bar) Constr. rmsd 3.03876e+02 -3.34729e+01 2.07326e-04 DD step 4945499 load imb.: force 19.0% Step Time Lambda 4945500 98910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98026e+03 1.22572e+04 3.52248e+01 8.47528e+01 -9.11148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42095e+04 -1.51628e+04 -1.25130e+05 3.16142e+04 -9.35154e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 -4.02888e+01 1.93720e-04 DD step 4945999 load imb.: force 18.2% Step Time Lambda 4946000 98920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96968e+03 1.22217e+04 4.26919e+01 4.56516e+01 -9.06642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47887e+04 -1.51606e+04 -1.25334e+05 3.13783e+04 -9.39555e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 3.16586e+01 1.87097e-04 DD step 4946499 load imb.: force 17.9% Step Time Lambda 4946500 98930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16272e+03 1.20806e+04 2.84054e+01 6.47823e+01 -9.11844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51249e+04 -1.52370e+04 -1.26210e+05 3.12523e+04 -9.49575e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 3.37740e+01 2.00503e-04 DD step 4946999 load imb.: force 17.9% Step Time Lambda 4947000 98940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00610e+03 1.23056e+04 2.63752e+01 6.45806e+01 -9.12651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44965e+04 -1.52794e+04 -1.25638e+05 3.13654e+04 -9.42730e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 -3.53176e+01 1.95654e-04 DD step 4947499 load imb.: force 20.0% Step Time Lambda 4947500 98950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32812e+03 1.22214e+04 3.53321e+01 8.34466e+01 -9.09297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56413e+04 -1.52477e+04 -1.26150e+05 3.12877e+04 -9.48627e+04 Temperature Pressure (bar) Constr. rmsd 2.99282e+02 1.09059e+02 1.98461e-04 DD step 4947999 load imb.: force 20.4% Step Time Lambda 4948000 98960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13780e+03 1.23449e+04 1.93923e+01 6.30150e+01 -8.99558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42977e+04 -1.51975e+04 -1.23886e+05 3.14023e+04 -9.24836e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 6.15642e+01 1.90923e-04 DD step 4948499 load imb.: force 20.7% Step Time Lambda 4948500 98970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21102e+03 1.20441e+04 3.20855e+01 6.22842e+01 -9.14487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39643e+04 -1.51895e+04 -1.25253e+05 3.16234e+04 -9.36296e+04 Temperature Pressure (bar) Constr. rmsd 3.02494e+02 -6.50446e+01 2.04782e-04 DD step 4948999 load imb.: force 19.1% Step Time Lambda 4949000 98980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05149e+03 1.22161e+04 3.99424e+01 4.69917e+01 -9.14877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48142e+04 -1.53293e+04 -1.26277e+05 3.16096e+04 -9.46671e+04 Temperature Pressure (bar) Constr. rmsd 3.02361e+02 2.34764e+01 2.00327e-04 DD step 4949499 load imb.: force 19.3% Step Time Lambda 4949500 98990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03696e+03 1.23779e+04 3.11334e+01 6.77364e+01 -9.15461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48361e+04 -1.52762e+04 -1.26145e+05 3.09147e+04 -9.52299e+04 Temperature Pressure (bar) Constr. rmsd 2.95715e+02 2.89048e+01 1.88073e-04 DD step 4949999 load imb.: force 21.2% Step Time Lambda 4950000 99000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85210e+03 1.22247e+04 2.57976e+01 6.90058e+01 -9.11573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53151e+04 -1.52652e+04 -1.26566e+05 3.14974e+04 -9.50685e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 4.18185e+01 1.85907e-04 DD step 4950499 load imb.: force 21.9% Step Time Lambda 4950500 99010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05372e+03 1.24257e+04 4.08063e+01 7.98090e+01 -9.08753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48174e+04 -1.51898e+04 -1.25282e+05 3.17019e+04 -9.35806e+04 Temperature Pressure (bar) Constr. rmsd 3.03244e+02 -7.71969e+01 1.87680e-04 DD step 4950999 load imb.: force 17.7% Step Time Lambda 4951000 99020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21188e+03 1.24182e+04 4.11082e+01 7.88970e+01 -9.12894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51361e+04 -1.53468e+04 -1.26022e+05 3.12912e+04 -9.47310e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 -1.55981e+02 2.02580e-04 DD step 4951499 load imb.: force 21.4% Step Time Lambda 4951500 99030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23324e+03 1.21313e+04 4.30784e+01 6.51482e+01 -9.13984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47746e+04 -1.54085e+04 -1.26109e+05 3.16018e+04 -9.45069e+04 Temperature Pressure (bar) Constr. rmsd 3.02287e+02 1.92179e+01 1.91994e-04 DD step 4951999 load imb.: force 20.0% Step Time Lambda 4952000 99040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01372e+03 1.25013e+04 2.64124e+01 6.29301e+01 -9.08059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54165e+04 -1.53687e+04 -1.25987e+05 3.15695e+04 -9.44173e+04 Temperature Pressure (bar) Constr. rmsd 3.01978e+02 -1.29076e+01 2.02263e-04 DD step 4952499 load imb.: force 18.3% Step Time Lambda 4952500 99050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10825e+03 1.24788e+04 2.99796e+01 6.96146e+01 -9.08407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51336e+04 -1.53883e+04 -1.25676e+05 3.18009e+04 -9.38750e+04 Temperature Pressure (bar) Constr. rmsd 3.04191e+02 4.29604e+00 1.90165e-04 DD step 4952999 load imb.: force 21.4% Step Time Lambda 4953000 99060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06078e+03 1.22084e+04 3.60240e+01 6.61182e+01 -9.08434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45913e+04 -1.52434e+04 -1.25307e+05 3.17137e+04 -9.35931e+04 Temperature Pressure (bar) Constr. rmsd 3.03357e+02 3.18771e+01 1.96758e-04 DD step 4953499 load imb.: force 18.1% Step Time Lambda 4953500 99070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98274e+03 1.23483e+04 4.07125e+01 8.62803e+01 -9.09759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56921e+04 -1.52042e+04 -1.26414e+05 3.17740e+04 -9.46403e+04 Temperature Pressure (bar) Constr. rmsd 3.03934e+02 9.29659e+01 1.99308e-04 DD step 4953999 load imb.: force 17.2% Step Time Lambda 4954000 99080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06791e+03 1.25594e+04 2.96575e+01 7.14506e+01 -9.11671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55832e+04 -1.53343e+04 -1.26356e+05 3.14751e+04 -9.48811e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 7.23445e+01 1.94843e-04 DD step 4954499 load imb.: force 19.1% Step Time Lambda 4954500 99090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23595e+03 1.20929e+04 3.21772e+01 4.64069e+01 -9.11817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42975e+04 -1.53175e+04 -1.25389e+05 3.15493e+04 -9.38400e+04 Temperature Pressure (bar) Constr. rmsd 3.01784e+02 -9.60597e+00 1.91944e-04 DD step 4954999 load imb.: force 18.4% Step Time Lambda 4955000 99100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09346e+03 1.23758e+04 2.43233e+01 6.86160e+01 -9.05924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48050e+04 -1.52226e+04 -1.25058e+05 3.12827e+04 -9.37751e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 -1.86738e+01 1.97397e-04 DD step 4955499 load imb.: force 20.8% Step Time Lambda 4955500 99110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99372e+03 1.22578e+04 2.84379e+01 6.49268e+01 -9.06325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43995e+04 -1.51541e+04 -1.24841e+05 3.15341e+04 -9.33071e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 2.81477e+01 1.94921e-04 DD step 4955999 load imb.: force 19.9% Step Time Lambda 4956000 99120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99066e+03 1.22557e+04 2.76536e+01 4.37616e+01 -9.11485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48926e+04 -1.53086e+04 -1.26032e+05 3.14151e+04 -9.46168e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 -2.50284e+01 1.93513e-04 DD step 4956499 load imb.: force 20.8% Step Time Lambda 4956500 99130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21531e+03 1.23441e+04 3.96857e+01 7.27897e+01 -9.14451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51379e+04 -1.54005e+04 -1.26312e+05 3.19430e+04 -9.43685e+04 Temperature Pressure (bar) Constr. rmsd 3.05551e+02 1.39066e+02 2.01618e-04 Writing checkpoint, step 4956895 at Thu Nov 27 18:17:35 2014 DD step 4956999 load imb.: force 18.8% Step Time Lambda 4957000 99140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05320e+03 1.22308e+04 2.84684e+01 6.37565e+01 -9.09904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42285e+04 -1.52602e+04 -1.25103e+05 3.18587e+04 -9.32442e+04 Temperature Pressure (bar) Constr. rmsd 3.04744e+02 1.04428e+01 2.06983e-04 DD step 4957499 load imb.: force 18.0% Step Time Lambda 4957500 99150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02685e+03 1.21516e+04 2.56500e+01 5.49409e+01 -9.09221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47019e+04 -1.51916e+04 -1.25557e+05 3.12670e+04 -9.42896e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 -5.48805e+01 1.96767e-04 DD step 4957999 load imb.: force 17.1% Step Time Lambda 4958000 99160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89581e+03 1.23345e+04 3.07898e+01 7.40850e+01 -9.15781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44944e+04 -1.51931e+04 -1.25930e+05 3.08644e+04 -9.50659e+04 Temperature Pressure (bar) Constr. rmsd 2.95233e+02 -7.67050e+00 1.88330e-04 DD step 4958499 load imb.: force 18.1% Step Time Lambda 4958500 99170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99115e+03 1.23184e+04 2.22687e+01 4.75028e+01 -9.12215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49148e+04 -1.53507e+04 -1.26108e+05 3.16344e+04 -9.44733e+04 Temperature Pressure (bar) Constr. rmsd 3.02599e+02 4.49150e+00 2.07012e-04 DD step 4958999 load imb.: force 21.9% Step Time Lambda 4959000 99180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06949e+03 1.24151e+04 1.77498e+01 5.01304e+01 -9.11201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49429e+04 -1.53157e+04 -1.25826e+05 3.16674e+04 -9.41589e+04 Temperature Pressure (bar) Constr. rmsd 3.02914e+02 2.91977e+01 1.99164e-04 DD step 4959499 load imb.: force 17.9% Step Time Lambda 4959500 99190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18467e+03 1.23814e+04 2.45971e+01 7.21452e+01 -9.11908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51384e+04 -1.53694e+04 -1.26036e+05 3.17189e+04 -9.43168e+04 Temperature Pressure (bar) Constr. rmsd 3.03407e+02 8.36820e+01 1.95342e-04 DD step 4959999 load imb.: force 23.1% Step Time Lambda 4960000 99200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93523e+03 1.25301e+04 2.95901e+01 6.50980e+01 -9.05500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52006e+04 -1.54432e+04 -1.25634e+05 3.16093e+04 -9.40246e+04 Temperature Pressure (bar) Constr. rmsd 3.02358e+02 2.24143e+01 2.01630e-04 DD step 4960499 load imb.: force 18.5% Step Time Lambda 4960500 99210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15100e+03 1.23520e+04 3.60361e+01 6.10442e+01 -9.15151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42564e+04 -1.52288e+04 -1.25400e+05 3.11070e+04 -9.42933e+04 Temperature Pressure (bar) Constr. rmsd 2.97554e+02 2.87877e+01 2.06986e-04 DD step 4960999 load imb.: force 21.2% Step Time Lambda 4961000 99220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11480e+03 1.23058e+04 1.62108e+01 5.69311e+01 -9.14701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46562e+04 -1.52879e+04 -1.25920e+05 3.13088e+04 -9.46115e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 2.66942e+01 1.98392e-04 DD step 4961499 load imb.: force 19.8% Step Time Lambda 4961500 99230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06674e+03 1.22566e+04 3.01795e+01 4.90642e+01 -9.06199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57241e+04 -1.53375e+04 -1.26279e+05 3.18144e+04 -9.44644e+04 Temperature Pressure (bar) Constr. rmsd 3.04320e+02 -1.52702e+01 1.97211e-04 DD step 4961999 load imb.: force 20.3% Step Time Lambda 4962000 99240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22975e+03 1.23245e+04 3.84107e+01 4.73945e+01 -9.09975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51479e+04 -1.53559e+04 -1.25861e+05 3.13206e+04 -9.45406e+04 Temperature Pressure (bar) Constr. rmsd 2.99597e+02 9.01593e+01 1.92227e-04 DD step 4962499 load imb.: force 20.5% Step Time Lambda 4962500 99250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28327e+03 1.23006e+04 2.82262e+01 5.67516e+01 -9.15406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49980e+04 -1.54018e+04 -1.26272e+05 3.17961e+04 -9.44755e+04 Temperature Pressure (bar) Constr. rmsd 3.04145e+02 -3.72245e+01 2.01982e-04 DD step 4962999 load imb.: force 20.2% Step Time Lambda 4963000 99260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99747e+03 1.22520e+04 2.51304e+01 5.80484e+01 -9.08179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47447e+04 -1.52889e+04 -1.25519e+05 3.15248e+04 -9.39941e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 6.70051e+01 1.99406e-04 DD step 4963499 load imb.: force 18.2% Step Time Lambda 4963500 99270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03411e+03 1.20839e+04 2.34570e+01 4.21900e+01 -9.12025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41409e+04 -1.51170e+04 -1.25277e+05 3.12198e+04 -9.40568e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 4.31339e+01 1.94535e-04 DD step 4963999 load imb.: force 23.6% Step Time Lambda 4964000 99280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16998e+03 1.23256e+04 2.07334e+01 6.41506e+01 -9.10798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49918e+04 -1.53477e+04 -1.25839e+05 3.09102e+04 -9.49286e+04 Temperature Pressure (bar) Constr. rmsd 2.95671e+02 3.74446e+01 2.07803e-04 DD step 4964499 load imb.: force 17.4% Step Time Lambda 4964500 99290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97425e+03 1.24283e+04 3.62585e+01 5.98677e+01 -9.07765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54503e+04 -1.53947e+04 -1.26123e+05 3.18021e+04 -9.43208e+04 Temperature Pressure (bar) Constr. rmsd 3.04202e+02 -4.69710e+01 1.92272e-04 DD step 4964999 load imb.: force 22.7% Step Time Lambda 4965000 99300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96815e+03 1.21306e+04 2.12689e+01 4.96821e+01 -9.10460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52375e+04 -1.54180e+04 -1.26532e+05 3.15904e+04 -9.49414e+04 Temperature Pressure (bar) Constr. rmsd 3.02178e+02 1.56369e+02 1.97486e-04 DD step 4965499 load imb.: force 23.3% Step Time Lambda 4965500 99310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15212e+03 1.21748e+04 4.31802e+01 5.87791e+01 -9.15769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47079e+04 -1.52509e+04 -1.26107e+05 3.17601e+04 -9.43466e+04 Temperature Pressure (bar) Constr. rmsd 3.03801e+02 4.01879e+01 2.08768e-04 DD step 4965999 load imb.: force 18.0% Step Time Lambda 4966000 99320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95530e+03 1.23452e+04 1.72005e+01 5.27133e+01 -9.13126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51069e+04 -1.53577e+04 -1.26407e+05 3.10743e+04 -9.53325e+04 Temperature Pressure (bar) Constr. rmsd 2.97241e+02 -1.74623e+01 1.90441e-04 DD step 4966499 load imb.: force 18.2% Step Time Lambda 4966500 99330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02353e+03 1.22171e+04 2.52121e+01 5.63049e+01 -9.13497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46837e+04 -1.52404e+04 -1.25952e+05 3.08379e+04 -9.51138e+04 Temperature Pressure (bar) Constr. rmsd 2.94980e+02 -4.20317e+01 1.83887e-04 DD step 4966999 load imb.: force 22.0% Step Time Lambda 4967000 99340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06043e+03 1.23566e+04 2.65543e+01 6.52240e+01 -9.14643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51913e+04 -1.52861e+04 -1.26433e+05 3.10131e+04 -9.54198e+04 Temperature Pressure (bar) Constr. rmsd 2.96656e+02 -2.85212e+01 1.86637e-04 DD step 4967499 load imb.: force 19.4% Step Time Lambda 4967500 99350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01102e+03 1.22366e+04 1.82068e+01 4.99949e+01 -9.08721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51535e+04 -1.52750e+04 -1.25985e+05 3.18260e+04 -9.41586e+04 Temperature Pressure (bar) Constr. rmsd 3.04431e+02 -4.99767e+01 2.01121e-04 DD step 4967999 load imb.: force 20.4% Step Time Lambda 4968000 99360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13289e+03 1.23026e+04 3.53339e+01 5.65420e+01 -9.16727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48091e+04 -1.51996e+04 -1.26154e+05 3.16148e+04 -9.45393e+04 Temperature Pressure (bar) Constr. rmsd 3.02411e+02 -5.86577e+01 2.06280e-04 DD step 4968499 load imb.: force 24.1% Step Time Lambda 4968500 99370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97904e+03 1.22244e+04 2.20250e+01 6.08961e+01 -9.09214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46907e+04 -1.53009e+04 -1.25627e+05 3.13341e+04 -9.42926e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 9.10468e+00 1.94175e-04 DD step 4968999 load imb.: force 20.2% Step Time Lambda 4969000 99380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14327e+03 1.25111e+04 3.46489e+01 6.39074e+01 -9.08817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50842e+04 -1.53481e+04 -1.25561e+05 3.15661e+04 -9.39950e+04 Temperature Pressure (bar) Constr. rmsd 3.01945e+02 6.70638e+01 2.12526e-04 DD step 4969499 load imb.: force 18.5% Step Time Lambda 4969500 99390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09936e+03 1.24088e+04 3.39990e+01 5.96130e+01 -9.07146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50413e+04 -1.53289e+04 -1.25483e+05 3.18780e+04 -9.36050e+04 Temperature Pressure (bar) Constr. rmsd 3.04929e+02 8.29870e+01 1.94878e-04 DD step 4969999 load imb.: force 19.0% Step Time Lambda 4970000 99400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14383e+03 1.20655e+04 2.60208e+01 6.71269e+01 -9.10335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45376e+04 -1.53637e+04 -1.25632e+05 3.17047e+04 -9.39276e+04 Temperature Pressure (bar) Constr. rmsd 3.03271e+02 -1.37113e+02 1.99162e-04 DD step 4970499 load imb.: force 21.6% Step Time Lambda 4970500 99410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99339e+03 1.23581e+04 1.77513e+01 1.02106e+02 -9.12640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45543e+04 -1.52541e+04 -1.25601e+05 3.14904e+04 -9.41106e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 -3.61677e+01 1.94728e-04 DD step 4970999 load imb.: force 21.2% Step Time Lambda 4971000 99420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00515e+03 1.24114e+04 3.12392e+01 7.60668e+01 -9.09356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47578e+04 -1.53110e+04 -1.25481e+05 3.14285e+04 -9.40520e+04 Temperature Pressure (bar) Constr. rmsd 3.00629e+02 3.44236e+00 1.90469e-04 DD step 4971499 load imb.: force 19.5% Step Time Lambda 4971500 99430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11294e+03 1.20618e+04 3.31820e+01 5.68454e+01 -9.08521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42198e+04 -1.51712e+04 -1.24978e+05 3.17897e+04 -9.31886e+04 Temperature Pressure (bar) Constr. rmsd 3.04084e+02 -4.12720e+01 2.09614e-04 DD step 4971999 load imb.: force 19.5% Step Time Lambda 4972000 99440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09671e+03 1.17984e+04 3.16548e+01 5.23646e+01 -9.15003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39223e+04 -1.50940e+04 -1.25537e+05 3.12262e+04 -9.43113e+04 Temperature Pressure (bar) Constr. rmsd 2.98694e+02 6.97468e+01 2.00512e-04 DD step 4972499 load imb.: force 19.0% Step Time Lambda 4972500 99450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06628e+03 1.23137e+04 2.77529e+01 5.22502e+01 -9.08898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50368e+04 -1.52748e+04 -1.25741e+05 3.19033e+04 -9.38381e+04 Temperature Pressure (bar) Constr. rmsd 3.05171e+02 -1.44705e+01 2.11987e-04 DD step 4972999 load imb.: force 18.7% Step Time Lambda 4973000 99460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89262e+03 1.22253e+04 2.28793e+01 5.92883e+01 -9.08658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45981e+04 -1.53663e+04 -1.25630e+05 3.11296e+04 -9.45004e+04 Temperature Pressure (bar) Constr. rmsd 2.97770e+02 -6.11229e+01 1.96928e-04 DD step 4973499 load imb.: force 17.3% Step Time Lambda 4973500 99470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06409e+03 1.22931e+04 2.65379e+01 7.16473e+01 -9.05947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48052e+04 -1.54046e+04 -1.25349e+05 3.10690e+04 -9.42802e+04 Temperature Pressure (bar) Constr. rmsd 2.97190e+02 5.86377e+00 2.02729e-04 DD step 4973999 load imb.: force 18.0% Step Time Lambda 4974000 99480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08499e+03 1.23550e+04 3.54900e+01 6.51519e+01 -9.14026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56568e+04 -1.53640e+04 -1.26883e+05 3.17281e+04 -9.51546e+04 Temperature Pressure (bar) Constr. rmsd 3.03495e+02 1.27710e+02 1.96691e-04 DD step 4974499 load imb.: force 21.3% Step Time Lambda 4974500 99490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13835e+03 1.22725e+04 1.79882e+01 4.55664e+01 -9.11697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50407e+04 -1.52954e+04 -1.26031e+05 3.14661e+04 -9.45652e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 1.01476e+01 1.99860e-04 DD step 4974999 load imb.: force 16.7% Step Time Lambda 4975000 99500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20660e+03 1.20334e+04 2.05098e+01 4.88845e+01 -9.11976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40150e+04 -1.51617e+04 -1.25065e+05 3.13168e+04 -9.37481e+04 Temperature Pressure (bar) Constr. rmsd 2.99560e+02 -4.50773e+01 2.05745e-04 DD step 4975499 load imb.: force 19.1% Step Time Lambda 4975500 99510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85424e+03 1.22998e+04 2.06473e+01 5.72464e+01 -9.08005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42742e+04 -1.50973e+04 -1.24940e+05 3.15278e+04 -9.34123e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 2.17976e+01 1.86213e-04 DD step 4975999 load imb.: force 19.1% Step Time Lambda 4976000 99520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99774e+03 1.24193e+04 2.98294e+01 8.69612e+01 -9.15765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46880e+04 -1.52697e+04 -1.26000e+05 3.14419e+04 -9.45584e+04 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 -1.04604e+02 2.12362e-04 DD step 4976499 load imb.: force 18.2% Step Time Lambda 4976500 99530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13168e+03 1.24029e+04 3.54846e+01 6.00094e+01 -9.07729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48729e+04 -1.53859e+04 -1.25402e+05 3.14748e+04 -9.39268e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 -7.13371e+01 1.96464e-04 DD step 4976999 load imb.: force 21.0% Step Time Lambda 4977000 99540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10488e+03 1.22080e+04 2.58310e+01 7.04048e+01 -9.07825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51339e+04 -1.53301e+04 -1.25837e+05 3.16387e+04 -9.41987e+04 Temperature Pressure (bar) Constr. rmsd 3.02639e+02 2.68505e+01 1.92698e-04 DD step 4977499 load imb.: force 19.1% Step Time Lambda 4977500 99550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16143e+03 1.23087e+04 3.77891e+01 6.54714e+01 -9.10742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51837e+04 -1.54160e+04 -1.26101e+05 3.16583e+04 -9.44422e+04 Temperature Pressure (bar) Constr. rmsd 3.02827e+02 8.69649e+01 1.95588e-04 DD step 4977999 load imb.: force 18.1% Step Time Lambda 4978000 99560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99619e+03 1.22599e+04 3.36244e+01 7.55251e+01 -9.12366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47071e+04 -1.52800e+04 -1.25858e+05 3.14704e+04 -9.43880e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 3.64704e+00 1.90225e-04 DD step 4978499 load imb.: force 16.5% Step Time Lambda 4978500 99570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08915e+03 1.20011e+04 2.85345e+01 8.50650e+01 -9.12587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43137e+04 -1.51511e+04 -1.25520e+05 3.12094e+04 -9.43102e+04 Temperature Pressure (bar) Constr. rmsd 2.98533e+02 -1.84550e+01 2.04504e-04 DD step 4978999 load imb.: force 20.4% Step Time Lambda 4979000 99580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08256e+03 1.21215e+04 1.77608e+01 6.16134e+01 -9.04563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46921e+04 -1.52995e+04 -1.25164e+05 3.15238e+04 -9.36406e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 2.53696e+01 1.90631e-04 DD step 4979499 load imb.: force 21.6% Step Time Lambda 4979500 99590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05065e+03 1.22855e+04 3.73788e+01 7.11517e+01 -9.07694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52398e+04 -1.51682e+04 -1.25733e+05 3.15596e+04 -9.41731e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 1.64934e+01 2.02482e-04 DD step 4979999 load imb.: force 17.9% Step Time Lambda 4980000 99600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12459e+03 1.22913e+04 2.80538e+01 6.26016e+01 -9.12356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46186e+04 -1.52994e+04 -1.25647e+05 3.13084e+04 -9.43386e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 1.72565e+01 1.91449e-04 DD step 4980499 load imb.: force 21.3% Step Time Lambda 4980500 99610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84652e+03 1.24978e+04 3.03497e+01 7.70542e+01 -9.14497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51665e+04 -1.53506e+04 -1.26515e+05 3.16777e+04 -9.48374e+04 Temperature Pressure (bar) Constr. rmsd 3.03012e+02 1.44872e+02 1.96595e-04 DD step 4980999 load imb.: force 20.3% Step Time Lambda 4981000 99620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97450e+03 1.24178e+04 3.73696e+01 5.79237e+01 -9.08220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50989e+04 -1.51754e+04 -1.25609e+05 3.18144e+04 -9.37943e+04 Temperature Pressure (bar) Constr. rmsd 3.04320e+02 -2.33971e+01 1.93540e-04 DD step 4981499 load imb.: force 20.4% Step Time Lambda 4981500 99630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03756e+03 1.22209e+04 2.86115e+01 6.59712e+01 -9.12512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41232e+04 -1.51160e+04 -1.25137e+05 3.14019e+04 -9.37356e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 9.34225e+00 2.07738e-04 DD step 4981999 load imb.: force 18.7% Step Time Lambda 4982000 99640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12909e+03 1.22298e+04 2.75778e+01 6.42407e+01 -9.14798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48528e+04 -1.52956e+04 -1.26177e+05 3.14458e+04 -9.47317e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 5.88685e+01 1.96430e-04 DD step 4982499 load imb.: force 19.6% Step Time Lambda 4982500 99650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88613e+03 1.21408e+04 3.98586e+01 6.62062e+01 -9.08037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41834e+04 -1.51229e+04 -1.24977e+05 3.10817e+04 -9.38953e+04 Temperature Pressure (bar) Constr. rmsd 2.97312e+02 -7.54449e+01 1.87923e-04 DD step 4982999 load imb.: force 20.3% Step Time Lambda 4983000 99660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03679e+03 1.22628e+04 2.49094e+01 5.00446e+01 -9.10113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48468e+04 -1.52117e+04 -1.25695e+05 3.14513e+04 -9.42439e+04 Temperature Pressure (bar) Constr. rmsd 3.00847e+02 3.17682e+01 2.00275e-04 DD step 4983499 load imb.: force 21.8% Step Time Lambda 4983500 99670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03706e+03 1.23436e+04 2.80154e+01 6.90708e+01 -9.06844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49292e+04 -1.53276e+04 -1.25463e+05 3.12916e+04 -9.41718e+04 Temperature Pressure (bar) Constr. rmsd 2.99319e+02 -3.11771e+01 1.96362e-04 DD step 4983999 load imb.: force 18.7% Step Time Lambda 4984000 99680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04333e+03 1.22787e+04 4.16964e+01 4.71978e+01 -9.12806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47232e+04 -1.51942e+04 -1.25787e+05 3.14918e+04 -9.42952e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 1.78089e+01 1.92028e-04 DD step 4984499 load imb.: force 18.3% Step Time Lambda 4984500 99690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07127e+03 1.23242e+04 1.68512e+01 6.89728e+01 -9.08766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51323e+04 -1.52402e+04 -1.25768e+05 3.17357e+04 -9.40321e+04 Temperature Pressure (bar) Constr. rmsd 3.03568e+02 3.36919e-01 2.06323e-04 DD step 4984999 load imb.: force 19.7% Step Time Lambda 4985000 99700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93632e+03 1.24701e+04 2.90350e+01 5.85150e+01 -9.08803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53151e+04 -1.53060e+04 -1.26007e+05 3.15837e+04 -9.44237e+04 Temperature Pressure (bar) Constr. rmsd 3.02113e+02 3.51739e+01 1.98988e-04 DD step 4985499 load imb.: force 21.3% Step Time Lambda 4985500 99710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88895e+03 1.22903e+04 3.67034e+01 5.59848e+01 -9.12962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53224e+04 -1.52964e+04 -1.26643e+05 3.11803e+04 -9.54628e+04 Temperature Pressure (bar) Constr. rmsd 2.98254e+02 9.43673e+01 1.95226e-04 DD step 4985999 load imb.: force 19.5% Step Time Lambda 4986000 99720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08814e+03 1.22013e+04 4.14808e+01 4.86965e+01 -9.11669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50860e+04 -1.52504e+04 -1.26124e+05 3.18618e+04 -9.42619e+04 Temperature Pressure (bar) Constr. rmsd 3.04774e+02 7.78240e+01 2.02063e-04 DD step 4986499 load imb.: force 19.7% Step Time Lambda 4986500 99730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92659e+03 1.23587e+04 2.23011e+01 6.25395e+01 -9.11616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51398e+04 -1.51741e+04 -1.26105e+05 3.14552e+04 -9.46503e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 4.09676e+01 2.02725e-04 DD step 4986999 load imb.: force 18.8% Step Time Lambda 4987000 99740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93433e+03 1.23506e+04 3.38625e+01 6.52270e+01 -9.08263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51442e+04 -1.52139e+04 -1.25800e+05 3.09406e+04 -9.48597e+04 Temperature Pressure (bar) Constr. rmsd 2.95962e+02 -5.74402e+01 1.96289e-04 DD step 4987499 load imb.: force 17.3% Step Time Lambda 4987500 99750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12363e+03 1.22609e+04 3.16553e+01 8.23310e+01 -9.07093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52380e+04 -1.53945e+04 -1.25843e+05 3.14147e+04 -9.44286e+04 Temperature Pressure (bar) Constr. rmsd 3.00496e+02 1.41347e+01 1.89302e-04 DD step 4987999 load imb.: force 18.3% Step Time Lambda 4988000 99760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00407e+03 1.23002e+04 2.36902e+01 6.31046e+01 -9.14017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49586e+04 -1.50515e+04 -1.26021e+05 3.12449e+04 -9.47758e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 7.58628e+01 1.90622e-04 DD step 4988499 load imb.: force 21.6% Step Time Lambda 4988500 99770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03437e+03 1.22089e+04 4.05273e+01 6.89459e+01 -9.08462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49834e+04 -1.51694e+04 -1.25646e+05 3.07336e+04 -9.49126e+04 Temperature Pressure (bar) Constr. rmsd 2.93982e+02 7.64651e+01 1.76830e-04 DD step 4988999 load imb.: force 20.1% Step Time Lambda 4989000 99780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11172e+03 1.22506e+04 3.17583e+01 4.28612e+01 -9.04613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54314e+04 -1.53026e+04 -1.25758e+05 3.11189e+04 -9.46394e+04 Temperature Pressure (bar) Constr. rmsd 2.97668e+02 5.50028e+01 1.92256e-04 DD step 4989499 load imb.: force 21.1% Step Time Lambda 4989500 99790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09816e+03 1.22586e+04 1.82953e+01 6.24806e+01 -9.07542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52391e+04 -1.53568e+04 -1.25913e+05 3.08849e+04 -9.50277e+04 Temperature Pressure (bar) Constr. rmsd 2.95429e+02 3.13303e+01 1.90741e-04 DD step 4989999 load imb.: force 19.2% Step Time Lambda 4990000 99800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01761e+03 1.22390e+04 3.23195e+01 5.99403e+01 -9.15430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44234e+04 -1.50467e+04 -1.25664e+05 3.19628e+04 -9.37015e+04 Temperature Pressure (bar) Constr. rmsd 3.05739e+02 7.45257e+01 1.99690e-04 DD step 4990499 load imb.: force 18.2% Step Time Lambda 4990500 99810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01350e+03 1.22578e+04 2.57376e+01 4.71712e+01 -9.06903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49440e+04 -1.52200e+04 -1.25510e+05 3.10354e+04 -9.44745e+04 Temperature Pressure (bar) Constr. rmsd 2.96869e+02 1.71907e+01 1.97304e-04 DD step 4990999 load imb.: force 18.3% Step Time Lambda 4991000 99820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08762e+03 1.21648e+04 4.11945e+01 6.13410e+01 -9.14261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43560e+04 -1.53835e+04 -1.25811e+05 3.17176e+04 -9.40930e+04 Temperature Pressure (bar) Constr. rmsd 3.03394e+02 -4.65776e+01 2.06630e-04 DD step 4991499 load imb.: force 21.4% Step Time Lambda 4991500 99830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32892e+03 1.21944e+04 3.09290e+01 6.76898e+01 -9.11472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49000e+04 -1.53935e+04 -1.25819e+05 3.08832e+04 -9.49357e+04 Temperature Pressure (bar) Constr. rmsd 2.95413e+02 7.88812e+00 1.92459e-04 DD step 4991999 load imb.: force 17.2% Step Time Lambda 4992000 99840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00160e+03 1.24345e+04 3.65434e+01 5.98796e+01 -9.15395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51978e+04 -1.52187e+04 -1.26423e+05 3.09036e+04 -9.55199e+04 Temperature Pressure (bar) Constr. rmsd 2.95608e+02 -4.68673e+01 1.89771e-04 DD step 4992499 load imb.: force 20.8% Step Time Lambda 4992500 99850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19175e+03 1.23088e+04 2.09274e+01 7.09059e+01 -9.16621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46164e+04 -1.53121e+04 -1.25998e+05 3.12416e+04 -9.47565e+04 Temperature Pressure (bar) Constr. rmsd 2.98841e+02 -9.75579e+00 2.05363e-04 DD step 4992999 load imb.: force 17.9% Step Time Lambda 4993000 99860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06023e+03 1.24561e+04 1.91241e+01 3.98314e+01 -9.11748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47249e+04 -1.53852e+04 -1.25710e+05 3.14544e+04 -9.42552e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 -3.78734e+01 1.92693e-04 DD step 4993499 load imb.: force 22.2% Step Time Lambda 4993500 99870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86577e+03 1.22051e+04 2.83620e+01 6.03744e+01 -9.06618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44855e+04 -1.52817e+04 -1.25269e+05 3.09038e+04 -9.43657e+04 Temperature Pressure (bar) Constr. rmsd 2.95610e+02 -1.33112e+01 1.86908e-04 DD step 4993999 load imb.: force 19.5% Step Time Lambda 4994000 99880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81508e+03 1.22565e+04 3.24950e+01 7.06298e+01 -9.08061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48189e+04 -1.52379e+04 -1.25688e+05 3.12286e+04 -9.44596e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 1.36782e+02 1.98354e-04 DD step 4994499 load imb.: force 19.7% Step Time Lambda 4994500 99890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99730e+03 1.21143e+04 2.28559e+01 6.62616e+01 -9.10377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44401e+04 -1.51913e+04 -1.25468e+05 3.11720e+04 -9.42963e+04 Temperature Pressure (bar) Constr. rmsd 2.98175e+02 -1.25648e+01 1.99584e-04 DD step 4994999 load imb.: force 19.2% Step Time Lambda 4995000 99900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95173e+03 1.22530e+04 3.10212e+01 7.49837e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53190e+04 -1.54247e+04 -1.26590e+05 3.16807e+04 -9.49094e+04 Temperature Pressure (bar) Constr. rmsd 3.03042e+02 -2.42101e+00 1.91003e-04 DD step 4995499 load imb.: force 19.5% Step Time Lambda 4995500 99910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14065e+03 1.23099e+04 3.34352e+01 5.44144e+01 -9.13511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47295e+04 -1.53472e+04 -1.25889e+05 3.14142e+04 -9.44753e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 1.13750e+02 1.93451e-04 DD step 4995999 load imb.: force 19.2% Step Time Lambda 4996000 99920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95814e+03 1.21810e+04 2.51567e+01 5.90620e+01 -9.08874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52019e+04 -1.52494e+04 -1.26115e+05 3.17069e+04 -9.44085e+04 Temperature Pressure (bar) Constr. rmsd 3.03292e+02 3.47690e+01 1.96695e-04 DD step 4996499 load imb.: force 20.3% Step Time Lambda 4996500 99930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90010e+03 1.22824e+04 3.00711e+01 5.26349e+01 -9.08215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47626e+04 -1.52806e+04 -1.25600e+05 3.13612e+04 -9.42383e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 4.41985e+01 1.94258e-04 DD step 4996999 load imb.: force 20.4% Step Time Lambda 4997000 99940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09151e+03 1.21772e+04 2.77300e+01 6.11814e+01 -9.14902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45979e+04 -1.53477e+04 -1.26078e+05 3.12032e+04 -9.48750e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 -4.78295e+01 1.93806e-04 DD step 4997499 load imb.: force 20.5% Step Time Lambda 4997500 99950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97220e+03 1.22807e+04 2.94669e+01 4.29970e+01 -9.14329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50802e+04 -1.51942e+04 -1.26382e+05 3.16300e+04 -9.47520e+04 Temperature Pressure (bar) Constr. rmsd 3.02556e+02 -9.57654e+00 2.14058e-04 DD step 4997999 load imb.: force 18.8% Step Time Lambda 4998000 99960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20766e+03 1.23611e+04 2.01785e+01 5.05248e+01 -9.07954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49123e+04 -1.53323e+04 -1.25400e+05 3.14574e+04 -9.39431e+04 Temperature Pressure (bar) Constr. rmsd 3.00905e+02 1.42569e+02 2.12803e-04 DD step 4998499 load imb.: force 18.4% Step Time Lambda 4998500 99970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96402e+03 1.20029e+04 3.37956e+01 5.80825e+01 -9.13521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45914e+04 -1.51075e+04 -1.25992e+05 3.16303e+04 -9.43618e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 2.98891e+01 2.06086e-04 DD step 4998999 load imb.: force 20.0% Step Time Lambda 4999000 99980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97657e+03 1.22290e+04 2.72706e+01 6.06198e+01 -9.10356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48385e+04 -1.53475e+04 -1.25928e+05 3.13504e+04 -9.45778e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 1.04566e+02 2.03496e-04 DD step 4999499 load imb.: force 19.4% Step Time Lambda 4999500 99990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96360e+03 1.22276e+04 2.16478e+01 6.61242e+01 -9.11554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45160e+04 -1.53556e+04 -1.25748e+05 3.12879e+04 -9.44601e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 8.83393e-01 2.00624e-04 DD step 4999999 load imb.: force 20.1% Step Time Lambda 5000000 100000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12166e+03 1.23074e+04 3.26344e+01 7.08434e+01 -9.16376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49367e+04 -1.54751e+04 -1.26517e+05 3.13709e+04 -9.51461e+04 Temperature Pressure (bar) Constr. rmsd 3.00077e+02 6.79223e+00 1.93408e-04 DD step 5000499 load imb.: force 20.5% Step Time Lambda 5000500 100010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13168e+03 1.24884e+04 2.46043e+01 7.89022e+01 -9.08871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57912e+04 -1.53527e+04 -1.26307e+05 3.08127e+04 -9.54947e+04 Temperature Pressure (bar) Constr. rmsd 2.94738e+02 7.75522e+00 1.88653e-04 DD step 5000999 load imb.: force 17.3% Step Time Lambda 5001000 100020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01606e+03 1.22411e+04 1.97032e+01 6.57137e+01 -9.11140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49682e+04 -1.53040e+04 -1.26044e+05 3.17374e+04 -9.43063e+04 Temperature Pressure (bar) Constr. rmsd 3.03584e+02 -4.43141e+00 1.97291e-04 DD step 5001499 load imb.: force 20.0% Step Time Lambda 5001500 100030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00619e+03 1.23746e+04 3.88148e+01 6.30264e+01 -9.10954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50919e+04 -1.54018e+04 -1.26107e+05 3.12866e+04 -9.48199e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 -9.94925e+01 2.00875e-04 DD step 5001999 load imb.: force 18.6% Step Time Lambda 5002000 100040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18592e+03 1.23084e+04 2.74895e+01 4.84769e+01 -9.12268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45904e+04 -1.54385e+04 -1.25685e+05 3.15156e+04 -9.41698e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 -6.61447e+01 1.93867e-04 DD step 5002499 load imb.: force 20.6% Step Time Lambda 5002500 100050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15543e+03 1.23695e+04 3.03025e+01 5.78121e+01 -9.15854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.53133e+04 -1.25742e+05 3.16452e+04 -9.40966e+04 Temperature Pressure (bar) Constr. rmsd 3.02702e+02 -4.30214e+01 1.91611e-04 DD step 5002999 load imb.: force 19.2% Step Time Lambda 5003000 100060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90849e+03 1.24184e+04 2.57635e+01 1.13439e+02 -9.10660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48553e+04 -1.52705e+04 -1.25726e+05 3.13967e+04 -9.43289e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 -1.33249e+01 2.00666e-04 DD step 5003499 load imb.: force 18.3% Step Time Lambda 5003500 100070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00121e+03 1.20225e+04 2.39527e+01 7.16705e+01 -9.11388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47040e+04 -1.52039e+04 -1.25927e+05 3.16675e+04 -9.42599e+04 Temperature Pressure (bar) Constr. rmsd 3.02915e+02 -4.07211e+00 2.03424e-04 DD step 5003999 load imb.: force 24.4% Step Time Lambda 5004000 100080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07886e+03 1.22673e+04 2.39986e+01 7.78798e+01 -9.15312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43533e+04 -1.52605e+04 -1.25697e+05 3.12839e+04 -9.44131e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 -6.82117e+01 1.95887e-04 DD step 5004499 load imb.: force 21.2% Step Time Lambda 5004500 100090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16913e+03 1.23683e+04 2.82463e+01 5.65091e+01 -9.13984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52896e+04 -1.53196e+04 -1.26385e+05 3.17763e+04 -9.46090e+04 Temperature Pressure (bar) Constr. rmsd 3.03956e+02 -2.03477e+01 2.02097e-04 DD step 5004999 load imb.: force 20.1% Step Time Lambda 5005000 100100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14495e+03 1.22633e+04 2.19148e+01 7.03757e+01 -9.09370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53041e+04 -1.52036e+04 -1.25944e+05 3.13380e+04 -9.46061e+04 Temperature Pressure (bar) Constr. rmsd 2.99764e+02 3.48031e+01 1.93392e-04 DD step 5005499 load imb.: force 17.7% Step Time Lambda 5005500 100110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04332e+03 1.24322e+04 2.69741e+01 4.20570e+01 -9.12030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49925e+04 -1.52834e+04 -1.25934e+05 3.12520e+04 -9.46824e+04 Temperature Pressure (bar) Constr. rmsd 2.98941e+02 5.40514e+01 1.97217e-04 DD step 5005999 load imb.: force 20.9% Step Time Lambda 5006000 100120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00499e+03 1.23561e+04 2.86292e+01 6.64846e+01 -9.09567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54419e+04 -1.53626e+04 -1.26305e+05 3.13279e+04 -9.49771e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 -1.23433e+01 1.92113e-04 DD step 5006499 load imb.: force 23.0% Step Time Lambda 5006500 100130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87078e+03 1.20348e+04 2.33037e+01 4.20263e+01 -9.12943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46193e+04 -1.51744e+04 -1.26117e+05 3.11961e+04 -9.49210e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 -8.15649e+01 2.04608e-04 DD step 5006999 load imb.: force 20.9% Step Time Lambda 5007000 100140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06304e+03 1.23531e+04 3.70454e+01 4.91664e+01 -9.07987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51909e+04 -1.52825e+04 -1.25770e+05 3.13162e+04 -9.44536e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 4.85262e+01 1.98741e-04 DD step 5007499 load imb.: force 20.8% Step Time Lambda 5007500 100150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75723e+03 1.22671e+04 1.56257e+01 6.81681e+01 -9.11589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50819e+04 -1.52168e+04 -1.26349e+05 3.16757e+04 -9.46737e+04 Temperature Pressure (bar) Constr. rmsd 3.02994e+02 2.07025e+01 2.03925e-04 DD step 5007999 load imb.: force 18.4% Step Time Lambda 5008000 100160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92039e+03 1.23255e+04 2.65537e+01 7.21104e+01 -9.12146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49017e+04 -1.52642e+04 -1.26036e+05 3.09257e+04 -9.51103e+04 Temperature Pressure (bar) Constr. rmsd 2.95819e+02 -1.38207e+01 1.93693e-04 DD step 5008499 load imb.: force 20.5% Step Time Lambda 5008500 100170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96389e+03 1.24101e+04 2.96254e+01 4.03164e+01 -9.13846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50304e+04 -1.53845e+04 -1.26356e+05 3.09908e+04 -9.53647e+04 Temperature Pressure (bar) Constr. rmsd 2.96442e+02 6.48182e+01 1.93377e-04 DD step 5008999 load imb.: force 20.0% Step Time Lambda 5009000 100180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87449e+03 1.23223e+04 2.07473e+01 6.31824e+01 -9.15583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46909e+04 -1.52269e+04 -1.26195e+05 3.08711e+04 -9.53243e+04 Temperature Pressure (bar) Constr. rmsd 2.95297e+02 -2.23459e+01 1.99658e-04 DD step 5009499 load imb.: force 18.7% Step Time Lambda 5009500 100190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90543e+03 1.20813e+04 3.32051e+01 5.05750e+01 -9.06263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47743e+04 -1.50925e+04 -1.25423e+05 3.16421e+04 -9.37804e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 -6.42396e+01 1.94620e-04 DD step 5009999 load imb.: force 20.4% Step Time Lambda 5010000 100200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16442e+03 1.21599e+04 2.33247e+01 7.44635e+01 -9.14712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47998e+04 -1.51788e+04 -1.26028e+05 3.13382e+04 -9.46894e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 2.48299e+01 1.98504e-04 DD step 5010499 load imb.: force 23.0% Step Time Lambda 5010500 100210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94679e+03 1.21816e+04 4.58111e+01 5.59013e+01 -9.14962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47714e+04 -1.52735e+04 -1.26311e+05 3.12698e+04 -9.50412e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 5.40565e+00 1.95073e-04 DD step 5010999 load imb.: force 19.1% Step Time Lambda 5011000 100220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23969e+03 1.21473e+04 3.62429e+01 4.24947e+01 -9.06795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51823e+04 -1.53773e+04 -1.25773e+05 3.12644e+04 -9.45088e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 -5.81741e+01 1.90505e-04 DD step 5011499 load imb.: force 18.1% Step Time Lambda 5011500 100230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05841e+03 1.23141e+04 4.75288e+01 8.46725e+01 -9.07749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44655e+04 -1.53685e+04 -1.25104e+05 3.11058e+04 -9.39984e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 -4.99044e+01 1.97411e-04 DD step 5011999 load imb.: force 21.9% Step Time Lambda 5012000 100240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05496e+03 1.22945e+04 2.84912e+01 5.13510e+01 -9.12715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49308e+04 -1.52543e+04 -1.26027e+05 3.17204e+04 -9.43069e+04 Temperature Pressure (bar) Constr. rmsd 3.03421e+02 1.78749e+01 2.05886e-04 DD step 5012499 load imb.: force 22.4% Step Time Lambda 5012500 100250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02520e+03 1.20721e+04 2.71829e+01 5.96438e+01 -9.06913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44413e+04 -1.52532e+04 -1.25202e+05 3.17758e+04 -9.34259e+04 Temperature Pressure (bar) Constr. rmsd 3.03951e+02 4.29181e+01 1.93626e-04 DD step 5012999 load imb.: force 21.1% Step Time Lambda 5013000 100260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06466e+03 1.22526e+04 3.13062e+01 6.09238e+01 -9.11376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42712e+04 -1.52082e+04 -1.25207e+05 3.19583e+04 -9.32491e+04 Temperature Pressure (bar) Constr. rmsd 3.05697e+02 2.14535e+01 1.95476e-04 DD step 5013499 load imb.: force 22.6% Step Time Lambda 5013500 100270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88532e+03 1.22379e+04 2.68678e+01 5.11931e+01 -9.06372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48657e+04 -1.51693e+04 -1.25471e+05 3.19192e+04 -9.35517e+04 Temperature Pressure (bar) Constr. rmsd 3.05323e+02 -7.28684e+00 2.07627e-04 DD step 5013999 load imb.: force 19.4% Step Time Lambda 5014000 100280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00735e+03 1.21056e+04 3.52072e+01 6.56979e+01 -9.06985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49077e+04 -1.50679e+04 -1.25460e+05 3.15654e+04 -9.38948e+04 Temperature Pressure (bar) Constr. rmsd 3.01939e+02 1.98440e+01 1.85966e-04 DD step 5014499 load imb.: force 20.6% Step Time Lambda 5014500 100290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04535e+03 1.23619e+04 3.27378e+01 6.03753e+01 -9.10412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50564e+04 -1.53403e+04 -1.25938e+05 3.10624e+04 -9.48753e+04 Temperature Pressure (bar) Constr. rmsd 2.97127e+02 -1.63389e+01 2.00803e-04 DD step 5014999 load imb.: force 20.8% Step Time Lambda 5015000 100300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89649e+03 1.24278e+04 2.33834e+01 7.29651e+01 -9.11859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50753e+04 -1.52210e+04 -1.26061e+05 3.12271e+04 -9.48343e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 7.65550e+01 1.99808e-04 DD step 5015499 load imb.: force 21.3% Step Time Lambda 5015500 100310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09151e+03 1.22204e+04 3.70364e+01 7.51442e+01 -9.12398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45731e+04 -1.52993e+04 -1.25688e+05 3.12268e+04 -9.44613e+04 Temperature Pressure (bar) Constr. rmsd 2.98699e+02 -3.43644e+01 1.93697e-04 DD step 5015999 load imb.: force 19.6% Step Time Lambda 5016000 100320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98803e+03 1.22138e+04 2.74945e+01 4.64605e+01 -9.10529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46643e+04 -1.51267e+04 -1.25568e+05 3.14637e+04 -9.41044e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 -1.44073e+00 2.00452e-04 DD step 5016499 load imb.: force 19.1% Step Time Lambda 5016500 100330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01577e+03 1.22826e+04 2.73809e+01 6.93243e+01 -9.10123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50657e+04 -1.51561e+04 -1.25839e+05 3.15079e+04 -9.43312e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 1.43357e+01 1.86302e-04 DD step 5016999 load imb.: force 19.3% Step Time Lambda 5017000 100340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85782e+03 1.22811e+04 3.37466e+01 4.60945e+01 -9.14236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47991e+04 -1.51911e+04 -1.26195e+05 3.14241e+04 -9.47709e+04 Temperature Pressure (bar) Constr. rmsd 3.00587e+02 -1.08479e+02 1.93511e-04 DD step 5017499 load imb.: force 19.2% Step Time Lambda 5017500 100350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06754e+03 1.20929e+04 2.20917e+01 7.57807e+01 -9.13377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45465e+04 -1.51497e+04 -1.25776e+05 3.14882e+04 -9.42874e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 7.00632e+00 1.91491e-04 DD step 5017999 load imb.: force 21.7% Step Time Lambda 5018000 100360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04129e+03 1.23771e+04 2.72290e+01 6.60621e+01 -9.11375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54957e+04 -1.53089e+04 -1.26431e+05 3.10574e+04 -9.53731e+04 Temperature Pressure (bar) Constr. rmsd 2.97079e+02 -2.99954e+01 1.97404e-04 DD step 5018499 load imb.: force 19.6% Step Time Lambda 5018500 100370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07392e+03 1.23817e+04 2.60386e+01 5.28617e+01 -9.12341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43508e+04 -1.52892e+04 -1.25340e+05 3.08111e+04 -9.45285e+04 Temperature Pressure (bar) Constr. rmsd 2.94723e+02 1.65741e+01 1.90719e-04 DD step 5018999 load imb.: force 18.7% Step Time Lambda 5019000 100380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06790e+03 1.20469e+04 4.37674e+01 8.21649e+01 -9.00690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50616e+04 -1.51431e+04 -1.25033e+05 3.16128e+04 -9.34201e+04 Temperature Pressure (bar) Constr. rmsd 3.02392e+02 -1.08267e+01 2.04147e-04 DD step 5019499 load imb.: force 18.1% Step Time Lambda 5019500 100390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02473e+03 1.23191e+04 3.43737e+01 6.44282e+01 -9.16412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46773e+04 -1.52291e+04 -1.26105e+05 3.15957e+04 -9.45093e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 -1.91080e+01 2.07175e-04 DD step 5019999 load imb.: force 23.8% Step Time Lambda 5020000 100400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96487e+03 1.20883e+04 3.62624e+01 5.73005e+01 -9.06419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48472e+04 -1.52173e+04 -1.25560e+05 3.17801e+04 -9.37795e+04 Temperature Pressure (bar) Constr. rmsd 3.03992e+02 -8.73713e-01 1.97888e-04 DD step 5020499 load imb.: force 18.1% Step Time Lambda 5020500 100410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23443e+03 1.22383e+04 2.87009e+01 6.94034e+01 -9.06382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55168e+04 -1.53595e+04 -1.25944e+05 3.09899e+04 -9.49539e+04 Temperature Pressure (bar) Constr. rmsd 2.96433e+02 -1.28448e+01 1.89037e-04 DD step 5020999 load imb.: force 21.5% Step Time Lambda 5021000 100420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05338e+03 1.24940e+04 3.38885e+01 6.85117e+01 -9.12812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53635e+04 -1.54933e+04 -1.26488e+05 3.19127e+04 -9.45755e+04 Temperature Pressure (bar) Constr. rmsd 3.05261e+02 -4.65880e+01 2.03376e-04 DD step 5021499 load imb.: force 21.1% Step Time Lambda 5021500 100430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01833e+03 1.24299e+04 1.31939e+01 5.17110e+01 -9.06323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54595e+04 -1.54058e+04 -1.25985e+05 3.12570e+04 -9.47276e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 1.51598e+02 2.04479e-04 DD step 5021999 load imb.: force 18.7% Step Time Lambda 5022000 100440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02383e+03 1.20981e+04 2.52308e+01 6.95388e+01 -9.09407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47698e+04 -1.51743e+04 -1.25668e+05 3.11292e+04 -9.45388e+04 Temperature Pressure (bar) Constr. rmsd 2.97766e+02 -4.19699e+01 1.97076e-04 DD step 5022499 load imb.: force 19.8% Step Time Lambda 5022500 100450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39643e+03 1.20580e+04 2.61094e+01 7.93330e+01 -9.11163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44976e+04 -1.53362e+04 -1.25390e+05 3.14993e+04 -9.38909e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 -2.81719e+01 1.94836e-04 DD step 5022999 load imb.: force 19.1% Step Time Lambda 5023000 100460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98326e+03 1.23304e+04 2.39825e+01 7.27662e+01 -9.13662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49440e+04 -1.52995e+04 -1.26199e+05 3.11604e+04 -9.50389e+04 Temperature Pressure (bar) Constr. rmsd 2.98065e+02 -9.86464e+01 1.94729e-04 DD step 5023499 load imb.: force 17.5% Step Time Lambda 5023500 100470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84998e+03 1.25405e+04 3.82443e+01 8.09264e+01 -9.01395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56214e+04 -1.54118e+04 -1.25663e+05 3.16705e+04 -9.39924e+04 Temperature Pressure (bar) Constr. rmsd 3.02944e+02 1.32358e+01 1.97374e-04 DD step 5023999 load imb.: force 17.2% Step Time Lambda 5024000 100480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05064e+03 1.22154e+04 2.89867e+01 7.59291e+01 -9.12717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44542e+04 -1.50333e+04 -1.25388e+05 3.11887e+04 -9.41996e+04 Temperature Pressure (bar) Constr. rmsd 2.98335e+02 9.12052e+01 1.89173e-04 DD step 5024499 load imb.: force 20.8% Step Time Lambda 5024500 100490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88454e+03 1.20706e+04 2.43047e+01 6.90301e+01 -9.12475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42350e+04 -1.50807e+04 -1.25515e+05 3.16285e+04 -9.38862e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 9.75976e+01 2.00324e-04 DD step 5024999 load imb.: force 18.6% Step Time Lambda 5025000 100500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10472e+03 1.22413e+04 1.79672e+01 6.79201e+01 -9.12562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48569e+04 -1.52324e+04 -1.25914e+05 3.10783e+04 -9.48352e+04 Temperature Pressure (bar) Constr. rmsd 2.97279e+02 4.09790e+01 2.05856e-04 DD step 5025499 load imb.: force 21.7% Step Time Lambda 5025500 100510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17359e+03 1.22235e+04 3.71735e+01 7.42221e+01 -9.07067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50179e+04 -1.53151e+04 -1.25531e+05 3.15719e+04 -9.39594e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 -6.56492e+00 2.08939e-04 DD step 5025999 load imb.: force 21.6% Step Time Lambda 5026000 100520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07417e+03 1.22442e+04 2.87504e+01 6.55343e+01 -9.11329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49004e+04 -1.52910e+04 -1.25912e+05 3.11991e+04 -9.47126e+04 Temperature Pressure (bar) Constr. rmsd 2.98434e+02 -1.31530e+01 1.97448e-04 DD step 5026499 load imb.: force 20.6% Step Time Lambda 5026500 100530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04135e+03 1.24532e+04 4.64409e+01 6.01935e+01 -9.10062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45575e+04 -1.53465e+04 -1.25309e+05 3.15246e+04 -9.37844e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 -3.10098e+00 2.03795e-04 DD step 5026999 load imb.: force 23.3% Step Time Lambda 5027000 100540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88803e+03 1.21997e+04 2.72999e+01 6.65048e+01 -9.05965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52023e+04 -1.52799e+04 -1.25897e+05 3.14203e+04 -9.44769e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 -5.73097e+00 1.97573e-04 DD step 5027499 load imb.: force 17.8% Step Time Lambda 5027500 100550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09142e+03 1.22396e+04 3.80602e+01 6.24609e+01 -9.06586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48241e+04 -1.51628e+04 -1.25214e+05 3.17606e+04 -9.34533e+04 Temperature Pressure (bar) Constr. rmsd 3.03806e+02 6.75651e+01 2.04884e-04 DD step 5027999 load imb.: force 17.1% Step Time Lambda 5028000 100560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10498e+03 1.22664e+04 5.10721e+01 7.82789e+01 -9.09336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50946e+04 -1.53401e+04 -1.25868e+05 3.15173e+04 -9.43503e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 -3.57425e+01 1.97227e-04 DD step 5028499 load imb.: force 21.6% Step Time Lambda 5028500 100570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07656e+03 1.23597e+04 3.44496e+01 6.89242e+01 -9.12242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45682e+04 -1.52487e+04 -1.25501e+05 3.11808e+04 -9.43207e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 -1.18534e+02 1.84864e-04 DD step 5028999 load imb.: force 20.5% Step Time Lambda 5029000 100580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05334e+03 1.22362e+04 4.14296e+01 7.99623e+01 -9.11166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43778e+04 -1.51589e+04 -1.25242e+05 3.13220e+04 -9.39204e+04 Temperature Pressure (bar) Constr. rmsd 2.99611e+02 2.65004e+01 1.99375e-04 DD step 5029499 load imb.: force 18.8% Step Time Lambda 5029500 100590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97327e+03 1.21784e+04 4.90341e+01 7.15036e+01 -9.13785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42646e+04 -1.50790e+04 -1.25450e+05 3.12512e+04 -9.41986e+04 Temperature Pressure (bar) Constr. rmsd 2.98933e+02 -1.31560e+01 1.97102e-04 DD step 5029999 load imb.: force 17.3% Step Time Lambda 5030000 100600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92486e+03 1.24168e+04 3.10359e+01 6.76426e+01 -9.08486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54971e+04 -1.53063e+04 -1.26212e+05 3.17306e+04 -9.44811e+04 Temperature Pressure (bar) Constr. rmsd 3.03518e+02 4.93090e+01 1.90074e-04 DD step 5030499 load imb.: force 18.5% Step Time Lambda 5030500 100610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02291e+03 1.21071e+04 3.63777e+01 7.41118e+01 -9.06581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43888e+04 -1.51877e+04 -1.24994e+05 3.14063e+04 -9.35878e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 2.63103e+01 1.87568e-04 DD step 5030999 load imb.: force 20.6% Step Time Lambda 5031000 100620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83793e+03 1.22920e+04 2.37924e+01 6.71895e+01 -9.12429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43497e+04 -1.51786e+04 -1.25550e+05 3.16123e+04 -9.39380e+04 Temperature Pressure (bar) Constr. rmsd 3.02387e+02 -5.64915e+01 1.94287e-04 DD step 5031499 load imb.: force 19.6% Step Time Lambda 5031500 100630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98125e+03 1.21611e+04 3.50710e+01 3.56234e+01 -9.12288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43765e+04 -1.52128e+04 -1.25605e+05 3.11677e+04 -9.44373e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 -7.04195e+00 1.83901e-04 DD step 5031999 load imb.: force 21.9% Step Time Lambda 5032000 100640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08179e+03 1.23736e+04 3.85018e+01 6.14551e+01 -9.12558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49662e+04 -1.54055e+04 -1.26072e+05 3.19893e+04 -9.40828e+04 Temperature Pressure (bar) Constr. rmsd 3.05994e+02 8.08600e+01 1.89441e-04 DD step 5032499 load imb.: force 20.5% Step Time Lambda 5032500 100650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07094e+03 1.23204e+04 3.74216e+01 6.88242e+01 -9.06818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47804e+04 -1.52439e+04 -1.25208e+05 3.15139e+04 -9.36945e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 -3.88991e+01 1.90533e-04 DD step 5032999 load imb.: force 21.1% Step Time Lambda 5033000 100660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10334e+03 1.20767e+04 4.18913e+01 6.00089e+01 -9.05253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47813e+04 -1.52076e+04 -1.25232e+05 3.10503e+04 -9.41820e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 -2.34855e+01 1.97678e-04 DD step 5033499 load imb.: force 21.3% Step Time Lambda 5033500 100670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17789e+03 1.21587e+04 3.58489e+01 5.07803e+01 -9.13922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41901e+04 -1.52323e+04 -1.25391e+05 3.15749e+04 -9.38165e+04 Temperature Pressure (bar) Constr. rmsd 3.02029e+02 -8.01273e+01 2.06733e-04 DD step 5033999 load imb.: force 18.0% Step Time Lambda 5034000 100680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14010e+03 1.25153e+04 5.77929e+01 4.15091e+01 -9.14191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51386e+04 -1.53629e+04 -1.26166e+05 3.14311e+04 -9.47349e+04 Temperature Pressure (bar) Constr. rmsd 3.00654e+02 -2.62213e+01 2.00862e-04 DD step 5034499 load imb.: force 19.1% Step Time Lambda 5034500 100690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81634e+03 1.18529e+04 3.11168e+01 7.31961e+01 -9.10093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40501e+04 -1.49895e+04 -1.25275e+05 3.13314e+04 -9.39439e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -2.52046e+01 2.03443e-04 DD step 5034999 load imb.: force 22.7% Step Time Lambda 5035000 100700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20130e+03 1.22651e+04 3.77896e+01 7.28105e+01 -9.08996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49569e+04 -1.53108e+04 -1.25590e+05 3.17157e+04 -9.38746e+04 Temperature Pressure (bar) Constr. rmsd 3.03376e+02 5.67302e+01 1.97178e-04 DD step 5035499 load imb.: force 20.0% Step Time Lambda 5035500 100710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99064e+03 1.21504e+04 3.54978e+01 4.79073e+01 -9.12911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46610e+04 -1.52891e+04 -1.26017e+05 3.11592e+04 -9.48575e+04 Temperature Pressure (bar) Constr. rmsd 2.98053e+02 -4.00514e+01 1.82873e-04 DD step 5035999 load imb.: force 21.0% Step Time Lambda 5036000 100720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09530e+03 1.21127e+04 5.94826e+01 4.61623e+01 -9.07254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45945e+04 -1.52732e+04 -1.25279e+05 3.14026e+04 -9.38769e+04 Temperature Pressure (bar) Constr. rmsd 3.00381e+02 3.29639e+00 1.98369e-04 DD step 5036499 load imb.: force 19.7% Step Time Lambda 5036500 100730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97816e+03 1.22227e+04 4.90432e+01 5.03751e+01 -9.08080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44248e+04 -1.52493e+04 -1.25182e+05 3.16390e+04 -9.35428e+04 Temperature Pressure (bar) Constr. rmsd 3.02643e+02 2.69402e+01 1.93964e-04 DD step 5036999 load imb.: force 16.9% Step Time Lambda 5037000 100740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95087e+03 1.22339e+04 4.48419e+01 7.87123e+01 -9.06448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50818e+04 -1.53340e+04 -1.25752e+05 3.16945e+04 -9.40577e+04 Temperature Pressure (bar) Constr. rmsd 3.03174e+02 3.03241e+01 2.04054e-04 DD step 5037499 load imb.: force 20.2% Step Time Lambda 5037500 100750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87655e+03 1.23798e+04 2.80213e+01 6.54216e+01 -9.04710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49108e+04 -1.52533e+04 -1.25285e+05 3.13562e+04 -9.39291e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 3.37907e+01 1.93702e-04 DD step 5037999 load imb.: force 17.1% Step Time Lambda 5038000 100760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22615e+03 1.20744e+04 3.00753e+01 4.19982e+01 -9.15257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44240e+04 -1.52551e+04 -1.25832e+05 3.14078e+04 -9.44243e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 5.54286e+01 1.99992e-04 DD step 5038499 load imb.: force 17.9% Step Time Lambda 5038500 100770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17031e+03 1.23433e+04 3.45761e+01 7.83905e+01 -9.12349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54582e+04 -1.52632e+04 -1.26330e+05 3.14617e+04 -9.48681e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 7.10917e+01 1.98399e-04 DD step 5038999 load imb.: force 19.9% Step Time Lambda 5039000 100780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05307e+03 1.23091e+04 3.32996e+01 5.67288e+01 -9.06439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50119e+04 -1.53326e+04 -1.25536e+05 3.09976e+04 -9.45387e+04 Temperature Pressure (bar) Constr. rmsd 2.96507e+02 1.82789e+01 1.86448e-04 DD step 5039499 load imb.: force 18.3% Step Time Lambda 5039500 100790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02509e+03 1.21579e+04 4.23701e+01 6.93718e+01 -9.08379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51283e+04 -1.52261e+04 -1.25898e+05 3.09772e+04 -9.49205e+04 Temperature Pressure (bar) Constr. rmsd 2.96312e+02 1.85912e+01 1.96306e-04 DD step 5039999 load imb.: force 20.0% Step Time Lambda 5040000 100800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94574e+03 1.23591e+04 2.93393e+01 5.82280e+01 -9.10240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54527e+04 -1.53970e+04 -1.26481e+05 3.14526e+04 -9.50287e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 -3.36291e+01 2.01414e-04 DD step 5040499 load imb.: force 18.0% Step Time Lambda 5040500 100810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15528e+03 1.22680e+04 3.99363e+01 6.92255e+01 -9.06043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45319e+04 -1.52134e+04 -1.24817e+05 3.13840e+04 -9.34332e+04 Temperature Pressure (bar) Constr. rmsd 3.00203e+02 -1.10407e+02 2.02614e-04 DD step 5040999 load imb.: force 17.6% Step Time Lambda 5041000 100820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87454e+03 1.21146e+04 3.88559e+01 4.10317e+01 -9.11538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38932e+04 -1.51436e+04 -1.25122e+05 3.13315e+04 -9.37901e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 -6.45314e+01 1.93107e-04 DD step 5041499 load imb.: force 19.3% Step Time Lambda 5041500 100830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10302e+03 1.22255e+04 3.73574e+01 5.24240e+01 -9.09267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48118e+04 -1.52342e+04 -1.25554e+05 3.16109e+04 -9.39436e+04 Temperature Pressure (bar) Constr. rmsd 3.02374e+02 3.15804e+01 2.01652e-04 DD step 5041999 load imb.: force 21.1% Step Time Lambda 5042000 100840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01110e+03 1.21923e+04 3.61655e+01 4.65999e+01 -9.14291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52343e+04 -1.52976e+04 -1.26675e+05 3.13262e+04 -9.53486e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 2.18839e+01 1.97225e-04 DD step 5042499 load imb.: force 20.0% Step Time Lambda 5042500 100850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07090e+03 1.22347e+04 4.53428e+01 4.48667e+01 -9.13759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46026e+04 -1.52443e+04 -1.25827e+05 3.13458e+04 -9.44811e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 1.07487e+01 1.98865e-04 DD step 5042999 load imb.: force 21.0% Step Time Lambda 5043000 100860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97661e+03 1.20684e+04 5.13168e+01 5.30620e+01 -9.04255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51046e+04 -1.52408e+04 -1.25622e+05 3.07767e+04 -9.48448e+04 Temperature Pressure (bar) Constr. rmsd 2.94394e+02 7.43943e+01 1.86558e-04 DD step 5043499 load imb.: force 19.7% Step Time Lambda 5043500 100870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01531e+03 1.22513e+04 3.27368e+01 5.11056e+01 -9.09506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47048e+04 -1.52601e+04 -1.25565e+05 3.14196e+04 -9.41454e+04 Temperature Pressure (bar) Constr. rmsd 3.00544e+02 -1.33328e+01 1.94318e-04 DD step 5043999 load imb.: force 19.3% Step Time Lambda 5044000 100880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87910e+03 1.24169e+04 1.74083e+01 5.28179e+01 -9.05146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51682e+04 -1.53601e+04 -1.25677e+05 3.06117e+04 -9.50651e+04 Temperature Pressure (bar) Constr. rmsd 2.92816e+02 -1.16993e+02 1.76648e-04 DD step 5044499 load imb.: force 24.9% Step Time Lambda 5044500 100890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12404e+03 1.22872e+04 3.31886e+01 6.78071e+01 -9.10802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45488e+04 -1.51683e+04 -1.25285e+05 3.15357e+04 -9.37495e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 -2.74661e+01 1.94100e-04 DD step 5044999 load imb.: force 20.8% Step Time Lambda 5045000 100900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94795e+03 1.23757e+04 1.59620e+01 8.64627e+01 -9.13976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45534e+04 -1.52224e+04 -1.25747e+05 3.12162e+04 -9.45310e+04 Temperature Pressure (bar) Constr. rmsd 2.98598e+02 -7.18202e+01 1.97902e-04 DD step 5045499 load imb.: force 20.0% Step Time Lambda 5045500 100910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81854e+03 1.19757e+04 2.62797e+01 8.74725e+01 -9.04105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42038e+04 -1.52101e+04 -1.24917e+05 3.15026e+04 -9.34139e+04 Temperature Pressure (bar) Constr. rmsd 3.01338e+02 -2.31640e+01 2.04930e-04 DD step 5045999 load imb.: force 17.0% Step Time Lambda 5046000 100920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01410e+03 1.23433e+04 2.65551e+01 7.87113e+01 -9.08201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44838e+04 -1.52345e+04 -1.25076e+05 3.13452e+04 -9.37305e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 -5.90954e+01 1.97470e-04 DD step 5046499 load imb.: force 21.3% Step Time Lambda 5046500 100930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12449e+03 1.21306e+04 3.08404e+01 4.28438e+01 -9.12755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51655e+04 -1.52169e+04 -1.26329e+05 3.12132e+04 -9.51159e+04 Temperature Pressure (bar) Constr. rmsd 2.98570e+02 -3.99030e-01 1.90323e-04 DD step 5046999 load imb.: force 18.2% Step Time Lambda 5047000 100940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11142e+03 1.21320e+04 3.90290e+01 4.55058e+01 -9.06775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43363e+04 -1.51835e+04 -1.24869e+05 3.12625e+04 -9.36069e+04 Temperature Pressure (bar) Constr. rmsd 2.99041e+02 1.06090e+01 1.91588e-04 DD step 5047499 load imb.: force 21.4% Step Time Lambda 5047500 100950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09647e+03 1.23537e+04 2.90595e+01 7.32925e+01 -9.08908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51816e+04 -1.53617e+04 -1.25881e+05 3.16951e+04 -9.41864e+04 Temperature Pressure (bar) Constr. rmsd 3.03179e+02 -4.57695e+01 1.87829e-04 DD step 5047999 load imb.: force 17.7% Step Time Lambda 5048000 100960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17247e+03 1.19933e+04 2.98591e+01 7.27697e+01 -9.12235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48090e+04 -1.51538e+04 -1.25918e+05 3.16643e+04 -9.42537e+04 Temperature Pressure (bar) Constr. rmsd 3.02884e+02 1.03400e+01 2.04060e-04 DD step 5048499 load imb.: force 17.0% Step Time Lambda 5048500 100970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11146e+03 1.24468e+04 3.03465e+01 7.83095e+01 -9.11689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54028e+04 -1.52833e+04 -1.26188e+05 3.14400e+04 -9.47480e+04 Temperature Pressure (bar) Constr. rmsd 3.00739e+02 -2.85582e+01 2.15150e-04 DD step 5048999 load imb.: force 18.3% Step Time Lambda 5049000 100980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24392e+03 1.21505e+04 1.34318e+01 5.61326e+01 -9.09863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45830e+04 -1.52987e+04 -1.25404e+05 3.11927e+04 -9.42115e+04 Temperature Pressure (bar) Constr. rmsd 2.98373e+02 2.14017e+01 1.90122e-04 DD step 5049499 load imb.: force 19.5% Step Time Lambda 5049500 100990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07274e+03 1.22959e+04 4.50012e+01 6.05352e+01 -9.08869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50451e+04 -1.52597e+04 -1.25718e+05 3.09787e+04 -9.47389e+04 Temperature Pressure (bar) Constr. rmsd 2.96326e+02 1.26878e+01 1.93389e-04 DD step 5049999 load imb.: force 17.2% Step Time Lambda 5050000 101000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97825e+03 1.21999e+04 2.44514e+01 6.71739e+01 -9.11702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45648e+04 -1.53295e+04 -1.25795e+05 3.09757e+04 -9.48189e+04 Temperature Pressure (bar) Constr. rmsd 2.96298e+02 -4.08019e+01 1.94234e-04 DD step 5050499 load imb.: force 21.8% Step Time Lambda 5050500 101010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14671e+03 1.21005e+04 1.99724e+01 6.34167e+01 -9.05066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47713e+04 -1.51635e+04 -1.25111e+05 3.11242e+04 -9.39867e+04 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 1.86033e+01 1.98015e-04 DD step 5050999 load imb.: force 22.0% Step Time Lambda 5051000 101020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90530e+03 1.22002e+04 2.69336e+01 4.13082e+01 -9.13636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46425e+04 -1.51907e+04 -1.26023e+05 3.15276e+04 -9.44954e+04 Temperature Pressure (bar) Constr. rmsd 3.01577e+02 -1.24439e+02 1.98627e-04 DD step 5051499 load imb.: force 16.4% Step Time Lambda 5051500 101030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11294e+03 1.21729e+04 3.97935e+01 5.63434e+01 -9.10849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50736e+04 -1.52952e+04 -1.26072e+05 3.11204e+04 -9.49514e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 4.56587e+01 1.93221e-04 DD step 5051999 load imb.: force 20.8% Step Time Lambda 5052000 101040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91044e+03 1.23166e+04 4.06320e+01 6.14808e+01 -9.10474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49702e+04 -1.52807e+04 -1.25969e+05 3.09587e+04 -9.50103e+04 Temperature Pressure (bar) Constr. rmsd 2.96135e+02 -7.86512e+01 1.96854e-04 DD step 5052499 load imb.: force 18.9% Step Time Lambda 5052500 101050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06389e+03 1.23612e+04 1.69945e+01 7.56729e+01 -9.12348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50765e+04 -1.53819e+04 -1.26175e+05 3.13832e+04 -9.47922e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 5.29220e+01 1.97204e-04 DD step 5052999 load imb.: force 18.8% Step Time Lambda 5053000 101060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14740e+03 1.20511e+04 3.06948e+01 7.92027e+01 -9.09107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46791e+04 -1.51754e+04 -1.25457e+05 3.08848e+04 -9.45721e+04 Temperature Pressure (bar) Constr. rmsd 2.95428e+02 2.64663e+01 2.00974e-04 DD step 5053499 load imb.: force 17.7% Step Time Lambda 5053500 101070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28627e+03 1.22387e+04 2.88476e+01 8.11311e+01 -9.12542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50360e+04 -1.53830e+04 -1.26038e+05 3.10003e+04 -9.50380e+04 Temperature Pressure (bar) Constr. rmsd 2.96533e+02 -7.42201e+01 1.92717e-04 DD step 5053999 load imb.: force 20.0% Step Time Lambda 5054000 101080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93196e+03 1.21111e+04 1.73958e+01 8.84543e+01 -9.08212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46521e+04 -1.51495e+04 -1.25474e+05 3.12378e+04 -9.42362e+04 Temperature Pressure (bar) Constr. rmsd 2.98804e+02 -5.34090e+01 2.01874e-04 DD step 5054499 load imb.: force 18.2% Step Time Lambda 5054500 101090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08501e+03 1.24298e+04 2.90548e+01 6.74735e+01 -9.08586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50011e+04 -1.53344e+04 -1.25583e+05 3.09586e+04 -9.46242e+04 Temperature Pressure (bar) Constr. rmsd 2.96134e+02 -4.33788e+01 2.03398e-04 DD step 5054999 load imb.: force 18.7% Step Time Lambda 5055000 101100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23670e+03 1.21522e+04 2.60983e+01 6.19564e+01 -9.17522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49761e+04 -1.53022e+04 -1.26553e+05 3.14195e+04 -9.51340e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 4.75451e+01 1.96038e-04 DD step 5055499 load imb.: force 19.4% Step Time Lambda 5055500 101110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10429e+03 1.21199e+04 3.54256e+01 4.21298e+01 -9.08085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46532e+04 -1.53122e+04 -1.25472e+05 3.18370e+04 -9.36351e+04 Temperature Pressure (bar) Constr. rmsd 3.04537e+02 -7.05632e+01 1.98485e-04 DD step 5055999 load imb.: force 20.2% Step Time Lambda 5056000 101120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93066e+03 1.24041e+04 1.78165e+01 4.80499e+01 -9.08121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48803e+04 -1.53068e+04 -1.25599e+05 3.19411e+04 -9.36575e+04 Temperature Pressure (bar) Constr. rmsd 3.05532e+02 -4.38595e+01 2.02860e-04 DD step 5056499 load imb.: force 20.1% Step Time Lambda 5056500 101130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03691e+03 1.21867e+04 4.22654e+01 6.01146e+01 -9.11104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47199e+04 -1.52659e+04 -1.25770e+05 3.14760e+04 -9.42942e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 -7.15177e+01 2.00333e-04 DD step 5056999 load imb.: force 18.1% Step Time Lambda 5057000 101140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99945e+03 1.23933e+04 2.32239e+01 5.99279e+01 -9.06712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49347e+04 -1.52865e+04 -1.25416e+05 3.15265e+04 -9.38900e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 3.19290e+01 2.00951e-04 DD step 5057499 load imb.: force 18.5% Step Time Lambda 5057500 101150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11317e+03 1.20511e+04 3.14682e+01 5.27095e+01 -9.10867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44365e+04 -1.51341e+04 -1.25409e+05 3.14790e+04 -9.39299e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 4.88407e+01 1.90754e-04 DD step 5057999 load imb.: force 17.8% Step Time Lambda 5058000 101160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04342e+03 1.23666e+04 2.39399e+01 8.03889e+01 -9.12284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49156e+04 -1.53341e+04 -1.25964e+05 3.13537e+04 -9.46101e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 5.12595e+01 1.97939e-04 DD step 5058499 load imb.: force 20.6% Step Time Lambda 5058500 101170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02394e+03 1.23541e+04 2.62080e+01 4.68681e+01 -9.07328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49838e+04 -1.52208e+04 -1.25486e+05 3.17386e+04 -9.37476e+04 Temperature Pressure (bar) Constr. rmsd 3.03595e+02 7.67349e+01 1.84786e-04 DD step 5058999 load imb.: force 20.7% Step Time Lambda 5059000 101180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07690e+03 1.23861e+04 2.43821e+01 5.02832e+01 -9.11457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47438e+04 -1.52953e+04 -1.25647e+05 3.16653e+04 -9.39818e+04 Temperature Pressure (bar) Constr. rmsd 3.02894e+02 -2.23823e+01 2.08372e-04 DD step 5059499 load imb.: force 20.9% Step Time Lambda 5059500 101190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09831e+03 1.23818e+04 2.84935e+01 4.15123e+01 -9.10041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51213e+04 -1.52489e+04 -1.25824e+05 3.18623e+04 -9.39617e+04 Temperature Pressure (bar) Constr. rmsd 3.04779e+02 6.45903e+00 1.97168e-04 DD step 5059999 load imb.: force 19.8% Step Time Lambda 5060000 101200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16030e+03 1.19570e+04 4.32283e+01 6.79267e+01 -9.10286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46526e+04 -1.51556e+04 -1.25608e+05 3.12513e+04 -9.43570e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 7.34587e+01 1.90477e-04 DD step 5060499 load imb.: force 19.6% Step Time Lambda 5060500 101210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95212e+03 1.23767e+04 2.46321e+01 4.37256e+01 -9.19252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48994e+04 -1.52473e+04 -1.26675e+05 3.16207e+04 -9.50541e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 -1.11948e+00 1.97570e-04 DD step 5060999 load imb.: force 18.1% Step Time Lambda 5061000 101220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18131e+03 1.22575e+04 2.37930e+01 5.28211e+01 -9.16710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48592e+04 -1.52503e+04 -1.26265e+05 3.14083e+04 -9.48567e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 9.37684e+01 1.92275e-04 DD step 5061499 load imb.: force 20.3% Step Time Lambda 5061500 101230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20959e+03 1.24009e+04 3.28955e+01 6.05137e+01 -9.07032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52154e+04 -1.54390e+04 -1.25654e+05 3.10851e+04 -9.45686e+04 Temperature Pressure (bar) Constr. rmsd 2.97344e+02 3.98231e+01 2.02370e-04 DD step 5061999 load imb.: force 18.7% Step Time Lambda 5062000 101240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19593e+03 1.20627e+04 2.23142e+01 5.86664e+01 -9.11065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50826e+04 -1.52255e+04 -1.26075e+05 3.14440e+04 -9.46310e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 -4.01161e+00 1.96389e-04 DD step 5062499 load imb.: force 21.9% Step Time Lambda 5062500 101250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20270e+03 1.23857e+04 2.13330e+01 5.44980e+01 -9.11779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46373e+04 -1.53194e+04 -1.25470e+05 3.14400e+04 -9.40305e+04 Temperature Pressure (bar) Constr. rmsd 3.00739e+02 -1.87011e+01 1.89359e-04 DD step 5062999 load imb.: force 17.8% Step Time Lambda 5063000 101260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40800e+03 1.22081e+04 3.05249e+01 6.40513e+01 -9.11474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49733e+04 -1.53448e+04 -1.25755e+05 3.14324e+04 -9.43224e+04 Temperature Pressure (bar) Constr. rmsd 3.00666e+02 -4.12184e+01 1.98694e-04 DD step 5063499 load imb.: force 20.3% Step Time Lambda 5063500 101270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06109e+03 1.23224e+04 2.59087e+01 6.86694e+01 -9.08838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48519e+04 -1.53194e+04 -1.25577e+05 3.14733e+04 -9.41038e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 2.39262e+01 2.00454e-04 DD step 5063999 load imb.: force 22.2% Step Time Lambda 5064000 101280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10876e+03 1.20654e+04 3.32794e+01 6.24831e+01 -9.08129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44439e+04 -1.51318e+04 -1.25119e+05 3.13742e+04 -9.37444e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 -1.01064e+02 1.97080e-04 DD step 5064499 load imb.: force 18.7% Step Time Lambda 5064500 101290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16556e+03 1.20959e+04 4.16589e+01 6.62452e+01 -9.13591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44905e+04 -1.53432e+04 -1.25823e+05 3.08361e+04 -9.49873e+04 Temperature Pressure (bar) Constr. rmsd 2.94962e+02 -7.11597e+00 1.81991e-04 DD step 5064999 load imb.: force 17.4% Step Time Lambda 5065000 101300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09772e+03 1.23130e+04 3.29886e+01 6.72825e+01 -9.13923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49860e+04 -1.51576e+04 -1.26025e+05 3.16841e+04 -9.43410e+04 Temperature Pressure (bar) Constr. rmsd 3.03073e+02 -5.90768e+01 2.02114e-04 DD step 5065499 load imb.: force 20.1% Step Time Lambda 5065500 101310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92415e+03 1.23680e+04 2.11377e+01 7.33416e+01 -9.08215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50309e+04 -1.52511e+04 -1.25717e+05 3.13965e+04 -9.43204e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 4.12492e+01 2.10357e-04 DD step 5065999 load imb.: force 19.2% Step Time Lambda 5066000 101320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18502e+03 1.23884e+04 3.89257e+01 7.03932e+01 -9.07670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49564e+04 -1.52268e+04 -1.25267e+05 3.12045e+04 -9.40628e+04 Temperature Pressure (bar) Constr. rmsd 2.98487e+02 -5.09404e+01 1.88757e-04 DD step 5066499 load imb.: force 18.7% Step Time Lambda 5066500 101330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26590e+03 1.25498e+04 3.66534e+01 5.73072e+01 -9.11644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50026e+04 -1.53995e+04 -1.25657e+05 3.14932e+04 -9.41635e+04 Temperature Pressure (bar) Constr. rmsd 3.01248e+02 -2.23492e+01 1.85635e-04 DD step 5066999 load imb.: force 21.5% Step Time Lambda 5067000 101340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14272e+03 1.21495e+04 4.14049e+01 5.32951e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47139e+04 -1.52121e+04 -1.25618e+05 3.13023e+04 -9.43152e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 5.61887e+01 2.07988e-04 DD step 5067499 load imb.: force 17.3% Step Time Lambda 5067500 101350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91875e+03 1.21739e+04 4.39952e+01 7.80470e+01 -9.08091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46415e+04 -1.52651e+04 -1.25501e+05 3.15453e+04 -9.39557e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 -5.96096e+01 2.04507e-04 DD step 5067999 load imb.: force 22.6% Step Time Lambda 5068000 101360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95562e+03 1.22616e+04 5.41748e+01 6.05049e+01 -9.08583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46116e+04 -1.51287e+04 -1.25267e+05 3.17013e+04 -9.35654e+04 Temperature Pressure (bar) Constr. rmsd 3.03239e+02 4.82669e+01 1.92995e-04 DD step 5068499 load imb.: force 19.8% Step Time Lambda 5068500 101370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00905e+03 1.22778e+04 3.72894e+01 6.76862e+01 -9.05615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49876e+04 -1.52487e+04 -1.25406e+05 3.09883e+04 -9.44178e+04 Temperature Pressure (bar) Constr. rmsd 2.96418e+02 -1.03105e+02 1.96562e-04 DD step 5068999 load imb.: force 22.8% Step Time Lambda 5069000 101380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07534e+03 1.23616e+04 2.82649e+01 7.10540e+01 -9.09925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52497e+04 -1.52071e+04 -1.25913e+05 3.17139e+04 -9.41992e+04 Temperature Pressure (bar) Constr. rmsd 3.03359e+02 -7.07092e+01 2.05284e-04 DD step 5069499 load imb.: force 22.6% Step Time Lambda 5069500 101390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96762e+03 1.24156e+04 3.99247e+01 3.83845e+01 -9.09335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45545e+04 -1.52960e+04 -1.25323e+05 3.10713e+04 -9.42512e+04 Temperature Pressure (bar) Constr. rmsd 2.97212e+02 -1.15626e+02 1.92230e-04 DD step 5069999 load imb.: force 18.3% Step Time Lambda 5070000 101400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02195e+03 1.24251e+04 2.28236e+01 6.00951e+01 -9.06717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47882e+04 -1.51508e+04 -1.25081e+05 3.11170e+04 -9.39637e+04 Temperature Pressure (bar) Constr. rmsd 2.97649e+02 1.94036e+01 1.98668e-04 DD step 5070499 load imb.: force 21.4% Step Time Lambda 5070500 101410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02992e+03 1.22309e+04 2.17638e+01 4.25089e+01 -9.08319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48706e+04 -1.53899e+04 -1.25767e+05 3.13340e+04 -9.44333e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -5.89619e+00 1.90751e-04 DD step 5070999 load imb.: force 18.3% Step Time Lambda 5071000 101420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09713e+03 1.23000e+04 3.24519e+01 6.34085e+01 -9.06304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53868e+04 -1.53492e+04 -1.25873e+05 3.14821e+04 -9.43913e+04 Temperature Pressure (bar) Constr. rmsd 3.01142e+02 9.05342e+01 2.15072e-04 DD step 5071499 load imb.: force 18.9% Step Time Lambda 5071500 101430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90134e+03 1.23149e+04 4.25555e+01 8.28387e+01 -9.07500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47632e+04 -1.52318e+04 -1.25403e+05 3.14905e+04 -9.39128e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 3.97598e+01 1.95166e-04 DD step 5071999 load imb.: force 23.2% Step Time Lambda 5072000 101440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06016e+03 1.21701e+04 2.94350e+01 7.41163e+01 -9.07994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48074e+04 -1.52451e+04 -1.25518e+05 3.15485e+04 -9.39696e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 5.25628e+01 2.04047e-04 DD step 5072499 load imb.: force 19.0% Step Time Lambda 5072500 101450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06331e+03 1.23260e+04 2.77937e+01 8.28732e+01 -9.10483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44976e+04 -1.52063e+04 -1.25252e+05 3.12285e+04 -9.40238e+04 Temperature Pressure (bar) Constr. rmsd 2.98716e+02 -4.99909e+01 2.00539e-04 DD step 5072999 load imb.: force 19.0% Step Time Lambda 5073000 101460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01025e+03 1.20751e+04 3.83557e+01 8.14031e+01 -9.10121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50683e+04 -1.52201e+04 -1.26095e+05 3.15885e+04 -9.45069e+04 Temperature Pressure (bar) Constr. rmsd 3.02159e+02 3.35379e+01 1.83404e-04 DD step 5073499 load imb.: force 21.1% Step Time Lambda 5073500 101470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99260e+03 1.23289e+04 4.12344e+01 7.66189e+01 -9.08065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49992e+04 -1.52054e+04 -1.25572e+05 3.13430e+04 -9.42288e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 1.93778e+01 2.03620e-04 DD step 5073999 load imb.: force 17.3% Step Time Lambda 5074000 101480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05050e+03 1.23882e+04 3.71811e+01 5.11631e+01 -9.10335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48054e+04 -1.52800e+04 -1.25592e+05 3.14192e+04 -9.41727e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 -7.33145e+00 1.95170e-04 DD step 5074499 load imb.: force 18.6% Step Time Lambda 5074500 101490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06380e+03 1.23071e+04 2.81222e+01 6.64910e+01 -9.07331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50259e+04 -1.52800e+04 -1.25573e+05 3.20067e+04 -9.35668e+04 Temperature Pressure (bar) Constr. rmsd 3.06159e+02 5.69064e+01 2.04233e-04 DD step 5074999 load imb.: force 18.3% Step Time Lambda 5075000 101500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03764e+03 1.21499e+04 2.09889e+01 8.31731e+01 -9.11250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45108e+04 -1.51654e+04 -1.25510e+05 3.15585e+04 -9.39511e+04 Temperature Pressure (bar) Constr. rmsd 3.01872e+02 -4.73242e+00 1.94733e-04 DD step 5075499 load imb.: force 20.9% Step Time Lambda 5075500 101510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06206e+03 1.23294e+04 4.21169e+01 5.88366e+01 -9.06933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55231e+04 -1.52925e+04 -1.26017e+05 3.13089e+04 -9.47076e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 6.41953e+01 1.92493e-04 DD step 5075999 load imb.: force 21.1% Step Time Lambda 5076000 101520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00250e+03 1.24589e+04 3.86319e+01 6.33019e+01 -9.15728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53040e+04 -1.53674e+04 -1.26681e+05 3.11722e+04 -9.55087e+04 Temperature Pressure (bar) Constr. rmsd 2.98177e+02 4.32579e+01 1.91364e-04 DD step 5076499 load imb.: force 21.3% Step Time Lambda 5076500 101530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15831e+03 1.23422e+04 4.08843e+01 6.10723e+01 -9.12828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53264e+04 -1.53722e+04 -1.26379e+05 3.11489e+04 -9.52300e+04 Temperature Pressure (bar) Constr. rmsd 2.97954e+02 1.21748e+02 1.85667e-04 DD step 5076999 load imb.: force 18.3% Step Time Lambda 5077000 101540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12205e+03 1.21849e+04 4.09798e+01 8.00600e+01 -9.13289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46869e+04 -1.53997e+04 -1.25988e+05 3.08269e+04 -9.51606e+04 Temperature Pressure (bar) Constr. rmsd 2.94875e+02 -8.91252e+01 1.92770e-04 DD step 5077499 load imb.: force 18.1% Step Time Lambda 5077500 101550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09451e+03 1.22037e+04 3.69455e+01 6.02749e+01 -9.09314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50160e+04 -1.53565e+04 -1.25908e+05 3.09442e+04 -9.49642e+04 Temperature Pressure (bar) Constr. rmsd 2.95997e+02 1.14032e+02 1.97057e-04 DD step 5077999 load imb.: force 16.1% Step Time Lambda 5078000 101560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08011e+03 1.21884e+04 2.28257e+01 7.33995e+01 -9.11422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43755e+04 -1.51572e+04 -1.25310e+05 3.13637e+04 -9.39464e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -3.40775e+01 1.88128e-04 DD step 5078499 load imb.: force 19.5% Step Time Lambda 5078500 101570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17197e+03 1.24389e+04 4.68936e+01 5.31908e+01 -9.12553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48168e+04 -1.52968e+04 -1.25658e+05 3.10530e+04 -9.46050e+04 Temperature Pressure (bar) Constr. rmsd 2.97037e+02 1.56464e+00 1.99460e-04 DD step 5078999 load imb.: force 17.8% Step Time Lambda 5079000 101580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16903e+03 1.23609e+04 4.31306e+01 5.63776e+01 -9.12666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53899e+04 -1.53899e+04 -1.26417e+05 3.10770e+04 -9.53400e+04 Temperature Pressure (bar) Constr. rmsd 2.97266e+02 1.10239e+00 2.00301e-04 DD step 5079499 load imb.: force 17.2% Step Time Lambda 5079500 101590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00933e+03 1.22010e+04 5.10179e+01 3.75072e+01 -9.09819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48254e+04 -1.52270e+04 -1.25735e+05 3.14532e+04 -9.42823e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 -1.62626e+01 1.88652e-04 DD step 5079999 load imb.: force 21.8% Step Time Lambda 5080000 101600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14136e+03 1.23078e+04 5.30604e+01 5.36041e+01 -9.07002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54489e+04 -1.52932e+04 -1.25887e+05 3.17380e+04 -9.41486e+04 Temperature Pressure (bar) Constr. rmsd 3.03589e+02 1.23754e+02 1.93139e-04 DD step 5080499 load imb.: force 20.0% Step Time Lambda 5080500 101610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01899e+03 1.21115e+04 3.00461e+01 6.34032e+01 -9.08275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45510e+04 -1.51884e+04 -1.25343e+05 3.13353e+04 -9.40076e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 5.05876e+00 1.93097e-04 DD step 5080999 load imb.: force 19.9% Step Time Lambda 5081000 101620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21686e+03 1.23121e+04 2.24528e+01 8.34224e+01 -9.17297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47600e+04 -1.53224e+04 -1.26177e+05 3.13155e+04 -9.48618e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 -3.28753e+01 1.90547e-04 DD step 5081499 load imb.: force 19.5% Step Time Lambda 5081500 101630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10866e+03 1.22475e+04 4.30108e+01 5.39637e+01 -9.13337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42574e+04 -1.52711e+04 -1.25409e+05 3.07015e+04 -9.47076e+04 Temperature Pressure (bar) Constr. rmsd 2.93675e+02 -1.18795e+02 1.92011e-04 DD step 5081999 load imb.: force 18.7% Step Time Lambda 5082000 101640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11903e+03 1.24424e+04 4.40952e+01 6.38294e+01 -9.06800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48306e+04 -1.53236e+04 -1.25165e+05 3.16958e+04 -9.34691e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 -2.61379e+01 1.91789e-04 DD step 5082499 load imb.: force 22.1% Step Time Lambda 5082500 101650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09649e+03 1.21252e+04 2.81981e+01 7.30807e+01 -9.07188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43762e+04 -1.50847e+04 -1.24857e+05 3.15797e+04 -9.32770e+04 Temperature Pressure (bar) Constr. rmsd 3.02075e+02 -1.74335e+01 1.93068e-04 DD step 5082999 load imb.: force 17.0% Step Time Lambda 5083000 101660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13037e+03 1.21088e+04 3.57933e+01 3.61929e+01 -9.07762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48246e+04 -1.52732e+04 -1.25563e+05 3.15765e+04 -9.39863e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 -2.25066e+01 2.11707e-04 DD step 5083499 load imb.: force 16.8% Step Time Lambda 5083500 101670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92076e+03 1.22725e+04 3.46353e+01 6.37484e+01 -9.14495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51161e+04 -1.52094e+04 -1.26483e+05 3.13167e+04 -9.51666e+04 Temperature Pressure (bar) Constr. rmsd 2.99560e+02 1.40480e+01 1.99293e-04 DD step 5083999 load imb.: force 17.1% Step Time Lambda 5084000 101680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07395e+03 1.22771e+04 4.62706e+01 6.82753e+01 -9.08463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49501e+04 -1.54036e+04 -1.25734e+05 3.15863e+04 -9.41481e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 -7.83451e+01 2.05932e-04 DD step 5084499 load imb.: force 18.9% Step Time Lambda 5084500 101690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16389e+03 1.21954e+04 2.25726e+01 5.39343e+01 -9.12577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47990e+04 -1.53877e+04 -1.26009e+05 3.10905e+04 -9.49181e+04 Temperature Pressure (bar) Constr. rmsd 2.97395e+02 5.17262e+00 1.96575e-04 DD step 5084999 load imb.: force 18.3% Step Time Lambda 5085000 101700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13261e+03 1.21856e+04 3.25564e+01 4.31204e+01 -9.10075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52279e+04 -1.52612e+04 -1.26103e+05 3.12053e+04 -9.48975e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 1.07896e+02 1.89989e-04 DD step 5085499 load imb.: force 19.3% Step Time Lambda 5085500 101710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14166e+03 1.21565e+04 2.07799e+01 4.86063e+01 -9.10814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43958e+04 -1.51218e+04 -1.25231e+05 3.18733e+04 -9.33581e+04 Temperature Pressure (bar) Constr. rmsd 3.04884e+02 -8.87605e+01 2.24844e-04 DD step 5085999 load imb.: force 17.8% Step Time Lambda 5086000 101720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15144e+03 1.20636e+04 3.00793e+01 6.52646e+01 -9.07331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50893e+04 -1.53721e+04 -1.25884e+05 3.16479e+04 -9.42362e+04 Temperature Pressure (bar) Constr. rmsd 3.02727e+02 8.91676e+01 1.89870e-04 DD step 5086499 load imb.: force 18.4% Step Time Lambda 5086500 101730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21962e+03 1.21702e+04 2.24744e+01 5.36979e+01 -9.09658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50650e+04 -1.53677e+04 -1.25933e+05 3.12176e+04 -9.47150e+04 Temperature Pressure (bar) Constr. rmsd 2.98611e+02 -4.69875e+01 1.84746e-04 DD step 5086999 load imb.: force 26.7% Step Time Lambda 5087000 101740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04029e+03 1.21073e+04 2.75573e+01 6.45638e+01 -9.11997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43965e+04 -1.53015e+04 -1.25658e+05 3.13085e+04 -9.43495e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 -4.77709e+01 1.91195e-04 DD step 5087499 load imb.: force 17.9% Step Time Lambda 5087500 101750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06118e+03 1.24201e+04 6.21878e+01 6.89430e+01 -9.14590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51426e+04 -1.54278e+04 -1.26417e+05 3.13083e+04 -9.51089e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -1.01716e+02 1.98280e-04 DD step 5087999 load imb.: force 18.8% Step Time Lambda 5088000 101760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11314e+03 1.22097e+04 4.49960e+01 7.15398e+01 -9.13982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49618e+04 -1.52898e+04 -1.26210e+05 3.07625e+04 -9.54480e+04 Temperature Pressure (bar) Constr. rmsd 2.94258e+02 -8.31346e-01 1.84341e-04 DD step 5088499 load imb.: force 22.5% Step Time Lambda 5088500 101770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97921e+03 1.23795e+04 2.19747e+01 6.13595e+01 -9.14479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51866e+04 -1.53418e+04 -1.26534e+05 3.11797e+04 -9.53544e+04 Temperature Pressure (bar) Constr. rmsd 2.98249e+02 1.78705e+00 1.93680e-04 DD step 5088999 load imb.: force 17.0% Step Time Lambda 5089000 101780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08378e+03 1.25202e+04 2.18312e+01 6.22071e+01 -9.07962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52781e+04 -1.53551e+04 -1.25741e+05 3.11446e+04 -9.45968e+04 Temperature Pressure (bar) Constr. rmsd 2.97913e+02 2.89006e+00 1.98949e-04 DD step 5089499 load imb.: force 17.6% Step Time Lambda 5089500 101790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93292e+03 1.23599e+04 2.79433e+01 4.34241e+01 -9.08673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51898e+04 -1.53257e+04 -1.26019e+05 3.15001e+04 -9.45185e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 4.47653e+01 2.00695e-04 DD step 5089999 load imb.: force 18.0% Step Time Lambda 5090000 101800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99604e+03 1.22489e+04 3.57762e+01 5.22404e+01 -9.12563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52109e+04 -1.52315e+04 -1.26366e+05 3.11575e+04 -9.52082e+04 Temperature Pressure (bar) Constr. rmsd 2.98036e+02 -6.25393e+01 1.91988e-04 DD step 5090499 load imb.: force 20.6% Step Time Lambda 5090500 101810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97646e+03 1.21532e+04 3.71082e+01 6.23478e+01 -9.07918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45406e+04 -1.52936e+04 -1.25397e+05 3.11019e+04 -9.42950e+04 Temperature Pressure (bar) Constr. rmsd 2.97505e+02 -1.32988e+01 1.85253e-04 DD step 5090999 load imb.: force 20.0% Step Time Lambda 5091000 101820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90229e+03 1.23077e+04 3.47947e+01 4.15522e+01 -9.17878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49302e+04 -1.50958e+04 -1.26528e+05 3.15339e+04 -9.49936e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 7.26809e+01 2.08341e-04 DD step 5091499 load imb.: force 21.2% Step Time Lambda 5091500 101830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92094e+03 1.22515e+04 4.11328e+01 6.62069e+01 -9.12246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47053e+04 -1.53263e+04 -1.25976e+05 3.14037e+04 -9.45727e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 3.57474e+01 2.01326e-04 DD step 5091999 load imb.: force 21.5% Step Time Lambda 5092000 101840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06509e+03 1.20686e+04 4.14199e+01 5.03808e+01 -9.05397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45943e+04 -1.51208e+04 -1.25029e+05 3.13078e+04 -9.37216e+04 Temperature Pressure (bar) Constr. rmsd 2.99474e+02 -8.73237e+01 1.88653e-04 DD step 5092499 load imb.: force 20.7% Step Time Lambda 5092500 101850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06258e+03 1.22661e+04 1.50964e+01 7.41703e+01 -9.06880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48785e+04 -1.53671e+04 -1.25516e+05 3.10168e+04 -9.44988e+04 Temperature Pressure (bar) Constr. rmsd 2.96691e+02 -7.28806e+01 1.93291e-04 DD step 5092999 load imb.: force 17.6% Step Time Lambda 5093000 101860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17812e+03 1.21161e+04 4.26142e+01 5.23152e+01 -9.15447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49258e+04 -1.52427e+04 -1.26324e+05 3.13043e+04 -9.50198e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 4.28658e+01 1.98441e-04 DD step 5093499 load imb.: force 18.9% Step Time Lambda 5093500 101870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16874e+03 1.22846e+04 2.43621e+01 6.45892e+01 -9.12203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52233e+04 -1.54130e+04 -1.26314e+05 3.12179e+04 -9.50965e+04 Temperature Pressure (bar) Constr. rmsd 2.98614e+02 4.77547e+01 2.02951e-04 DD step 5093999 load imb.: force 19.7% Step Time Lambda 5094000 101880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15520e+03 1.22170e+04 2.93944e+01 7.97085e+01 -9.12478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47555e+04 -1.52080e+04 -1.25730e+05 3.17484e+04 -9.39815e+04 Temperature Pressure (bar) Constr. rmsd 3.03689e+02 5.72445e+01 2.05667e-04 DD step 5094499 load imb.: force 22.0% Step Time Lambda 5094500 101890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08847e+03 1.23407e+04 5.41586e+01 6.76769e+01 -9.08232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46958e+04 -1.53659e+04 -1.25334e+05 3.18720e+04 -9.34619e+04 Temperature Pressure (bar) Constr. rmsd 3.04871e+02 -3.80217e+01 1.90931e-04 DD step 5094999 load imb.: force 19.5% Step Time Lambda 5095000 101900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09521e+03 1.21427e+04 3.82134e+01 5.38880e+01 -9.09031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53809e+04 -1.53332e+04 -1.26287e+05 3.19881e+04 -9.42991e+04 Temperature Pressure (bar) Constr. rmsd 3.05982e+02 7.67966e+01 2.04375e-04 DD step 5095499 load imb.: force 19.1% Step Time Lambda 5095500 101910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84495e+03 1.21655e+04 2.80222e+01 5.34726e+01 -9.14524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42679e+04 -1.51099e+04 -1.25738e+05 3.13529e+04 -9.43854e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 -2.12939e+01 1.87841e-04 DD step 5095999 load imb.: force 21.6% Step Time Lambda 5096000 101920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15173e+03 1.22789e+04 2.30517e+01 4.76977e+01 -9.12565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55699e+04 -1.53869e+04 -1.26712e+05 3.13271e+04 -9.53848e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 3.52298e+01 1.90257e-04 DD step 5096499 load imb.: force 23.8% Step Time Lambda 5096500 101930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02442e+03 1.22675e+04 2.26264e+01 6.78336e+01 -9.14320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51156e+04 -1.52603e+04 -1.26425e+05 3.15614e+04 -9.48640e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 -3.53366e+01 2.01722e-04 DD step 5096999 load imb.: force 22.2% Step Time Lambda 5097000 101940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15904e+03 1.20417e+04 3.04512e+01 5.47281e+01 -9.16441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39292e+04 -1.49941e+04 -1.25281e+05 3.16546e+04 -9.36269e+04 Temperature Pressure (bar) Constr. rmsd 3.02792e+02 1.95542e+01 1.96898e-04 DD step 5097499 load imb.: force 22.4% Step Time Lambda 5097500 101950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95543e+03 1.22854e+04 2.50874e+01 3.28371e+01 -9.09992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50274e+04 -1.51894e+04 -1.25917e+05 3.15799e+04 -9.43372e+04 Temperature Pressure (bar) Constr. rmsd 3.02078e+02 3.66320e+01 1.87717e-04 DD step 5097999 load imb.: force 21.0% Step Time Lambda 5098000 101960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08884e+03 1.22556e+04 4.98705e+01 6.05297e+01 -9.07344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52732e+04 -1.53373e+04 -1.25890e+05 3.13628e+04 -9.45273e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -5.22666e+01 1.98833e-04 DD step 5098499 load imb.: force 19.2% Step Time Lambda 5098500 101970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01086e+03 1.22597e+04 2.56088e+01 5.69323e+01 -9.10467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49061e+04 -1.52881e+04 -1.25888e+05 3.11394e+04 -9.47484e+04 Temperature Pressure (bar) Constr. rmsd 2.97863e+02 1.38679e+01 2.01662e-04 DD step 5098999 load imb.: force 21.7% Step Time Lambda 5099000 101980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00416e+03 1.21486e+04 4.29681e+01 5.87395e+01 -9.10184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43492e+04 -1.52878e+04 -1.25401e+05 3.10850e+04 -9.43159e+04 Temperature Pressure (bar) Constr. rmsd 2.97343e+02 -4.91912e+01 1.94468e-04 DD step 5099499 load imb.: force 19.5% Step Time Lambda 5099500 101990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07899e+03 1.23611e+04 2.13738e+01 7.08219e+01 -9.10918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48928e+04 -1.52910e+04 -1.25743e+05 3.15373e+04 -9.42059e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 2.92822e+01 2.03855e-04 DD step 5099999 load imb.: force 22.4% Step Time Lambda 5100000 102000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74702e+03 1.20346e+04 4.16486e+01 7.59413e+01 -9.08526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47413e+04 -1.51599e+04 -1.25855e+05 3.13187e+04 -9.45358e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 -2.92684e+01 1.95500e-04 DD step 5100499 load imb.: force 23.3% Step Time Lambda 5100500 102010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02516e+03 1.23397e+04 2.57496e+01 6.57096e+01 -9.05949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47501e+04 -1.51657e+04 -1.25054e+05 3.10795e+04 -9.39749e+04 Temperature Pressure (bar) Constr. rmsd 2.97291e+02 6.32525e+01 1.96335e-04 DD step 5100999 load imb.: force 19.0% Step Time Lambda 5101000 102020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30337e+03 1.21089e+04 2.77824e+01 7.67974e+01 -9.14151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44341e+04 -1.51862e+04 -1.25519e+05 3.13874e+04 -9.41311e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 3.58276e+00 1.92770e-04 DD step 5101499 load imb.: force 21.3% Step Time Lambda 5101500 102030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09719e+03 1.23988e+04 3.48889e+01 5.66589e+01 -9.16601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53040e+04 -1.52437e+04 -1.26620e+05 3.08852e+04 -9.57352e+04 Temperature Pressure (bar) Constr. rmsd 2.95432e+02 1.01092e+02 1.88684e-04 DD step 5101999 load imb.: force 20.8% Step Time Lambda 5102000 102040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97202e+03 1.22478e+04 2.16498e+01 3.00360e+01 -9.14124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47882e+04 -1.53582e+04 -1.26287e+05 3.06818e+04 -9.56055e+04 Temperature Pressure (bar) Constr. rmsd 2.93487e+02 -5.81453e+00 1.85702e-04 DD step 5102499 load imb.: force 22.4% Step Time Lambda 5102500 102050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86178e+03 1.24324e+04 3.77214e+01 6.71058e+01 -9.07259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48760e+04 -1.52432e+04 -1.25446e+05 3.13402e+04 -9.41059e+04 Temperature Pressure (bar) Constr. rmsd 2.99784e+02 -3.36695e+01 1.93670e-04 DD step 5102999 load imb.: force 23.3% Step Time Lambda 5103000 102060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03473e+03 1.22503e+04 4.03638e+01 4.99034e+01 -9.06595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51337e+04 -1.51911e+04 -1.25609e+05 3.11737e+04 -9.44352e+04 Temperature Pressure (bar) Constr. rmsd 2.98192e+02 6.74304e+01 1.99548e-04 DD step 5103499 load imb.: force 20.6% Step Time Lambda 5103500 102070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04707e+03 1.21540e+04 3.82602e+01 5.51482e+01 -9.13147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46058e+04 -1.52394e+04 -1.25866e+05 3.14378e+04 -9.44277e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 -7.71714e+01 1.98431e-04 DD step 5103999 load imb.: force 19.3% Step Time Lambda 5104000 102080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95078e+03 1.23233e+04 3.58488e+01 6.37747e+01 -9.09305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53266e+04 -1.53648e+04 -1.26248e+05 3.15752e+04 -9.46730e+04 Temperature Pressure (bar) Constr. rmsd 3.02032e+02 -2.62842e+01 2.06904e-04 DD step 5104499 load imb.: force 20.5% Step Time Lambda 5104500 102090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03721e+03 1.21672e+04 2.34722e+01 5.38184e+01 -9.15019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46734e+04 -1.52604e+04 -1.26154e+05 3.08786e+04 -9.52754e+04 Temperature Pressure (bar) Constr. rmsd 2.95369e+02 -1.09763e+02 1.98155e-04 DD step 5104999 load imb.: force 22.4% Step Time Lambda 5105000 102100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93153e+03 1.22902e+04 3.65727e+01 7.48109e+01 -9.07980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48238e+04 -1.51923e+04 -1.25481e+05 3.14647e+04 -9.40163e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 -2.36355e+01 1.99198e-04 DD step 5105499 load imb.: force 20.7% Step Time Lambda 5105500 102110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94740e+03 1.22533e+04 3.91472e+01 6.48033e+01 -9.07829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48769e+04 -1.51540e+04 -1.25509e+05 3.08857e+04 -9.46234e+04 Temperature Pressure (bar) Constr. rmsd 2.95437e+02 -6.10748e+01 2.01602e-04 DD step 5105999 load imb.: force 20.7% Step Time Lambda 5106000 102120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99856e+03 1.21093e+04 3.50071e+01 6.19444e+01 -9.10623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47023e+04 -1.52698e+04 -1.25830e+05 3.14923e+04 -9.43374e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 4.62207e+01 1.94282e-04 DD step 5106499 load imb.: force 19.0% Step Time Lambda 5106500 102130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88430e+03 1.23062e+04 3.58384e+01 7.87123e+01 -9.08355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50735e+04 -1.53095e+04 -1.25914e+05 3.14871e+04 -9.44264e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 6.20520e-01 1.87813e-04 DD step 5106999 load imb.: force 19.9% Step Time Lambda 5107000 102140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15775e+03 1.21098e+04 4.69198e+01 6.13017e+01 -9.05942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42502e+04 -1.51540e+04 -1.24623e+05 3.18648e+04 -9.27578e+04 Temperature Pressure (bar) Constr. rmsd 3.04803e+02 -8.30574e+01 2.04045e-04 DD step 5107499 load imb.: force 20.3% Step Time Lambda 5107500 102150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08799e+03 1.23316e+04 3.74726e+01 7.00742e+01 -9.09116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52752e+04 -1.52976e+04 -1.25957e+05 3.15067e+04 -9.44506e+04 Temperature Pressure (bar) Constr. rmsd 3.01377e+02 4.21006e+01 2.10642e-04 DD step 5107999 load imb.: force 20.9% Step Time Lambda 5108000 102160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19908e+03 1.23158e+04 3.71115e+01 6.68044e+01 -9.12772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51850e+04 -1.54303e+04 -1.26274e+05 3.13867e+04 -9.48871e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 1.52954e+01 1.86496e-04 DD step 5108499 load imb.: force 21.0% Step Time Lambda 5108500 102170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11379e+03 1.20394e+04 3.22987e+01 4.87212e+01 -9.10731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45470e+04 -1.52397e+04 -1.25626e+05 3.11397e+04 -9.44859e+04 Temperature Pressure (bar) Constr. rmsd 2.97866e+02 3.64352e+00 1.95288e-04 DD step 5108999 load imb.: force 22.6% Step Time Lambda 5109000 102180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99705e+03 1.23197e+04 2.47060e+01 5.45829e+01 -9.13096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43960e+04 -1.53130e+04 -1.25623e+05 3.12102e+04 -9.44124e+04 Temperature Pressure (bar) Constr. rmsd 2.98541e+02 -2.93444e+01 1.88880e-04 DD step 5109499 load imb.: force 18.1% Step Time Lambda 5109500 102190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83255e+03 1.20392e+04 2.46749e+01 5.36882e+01 -9.12841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43514e+04 -1.50981e+04 -1.25784e+05 3.14152e+04 -9.43683e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 9.25836e+01 1.99898e-04 DD step 5109999 load imb.: force 19.6% Step Time Lambda 5110000 102200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04279e+03 1.23148e+04 3.29987e+01 6.27103e+01 -9.13093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48454e+04 -1.50879e+04 -1.25789e+05 3.16735e+04 -9.41158e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 5.46616e+01 1.93977e-04 DD step 5110499 load imb.: force 20.1% Step Time Lambda 5110500 102210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01476e+03 1.21735e+04 2.87440e+01 4.64929e+01 -9.10596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44723e+04 -1.51599e+04 -1.25428e+05 3.14318e+04 -9.39965e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 1.49341e+01 2.03108e-04 DD step 5110999 load imb.: force 17.9% Step Time Lambda 5111000 102220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95971e+03 1.22440e+04 2.67849e+01 6.54496e+01 -9.12523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45472e+04 -1.50386e+04 -1.25542e+05 3.11539e+04 -9.43883e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 3.72262e+01 1.83724e-04 DD step 5111499 load imb.: force 21.2% Step Time Lambda 5111500 102230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02794e+03 1.23642e+04 3.39441e+01 5.14748e+01 -9.10812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50474e+04 -1.52866e+04 -1.25938e+05 3.19742e+04 -9.39635e+04 Temperature Pressure (bar) Constr. rmsd 3.05848e+02 -1.33988e+01 2.06257e-04 DD step 5111999 load imb.: force 20.6% Step Time Lambda 5112000 102240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99892e+03 1.21958e+04 2.51008e+01 5.15734e+01 -9.13164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46091e+04 -1.51694e+04 -1.25823e+05 3.13046e+04 -9.45189e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 -1.10761e+01 1.95933e-04 DD step 5112499 load imb.: force 20.5% Step Time Lambda 5112500 102250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00692e+03 1.23006e+04 2.83596e+01 6.08007e+01 -9.11764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43183e+04 -1.52081e+04 -1.25306e+05 3.12764e+04 -9.40297e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 -8.70011e+00 1.87679e-04 DD step 5112999 load imb.: force 18.6% Step Time Lambda 5113000 102260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04958e+03 1.21584e+04 3.99962e+01 4.23565e+01 -9.11392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43306e+04 -1.51309e+04 -1.25310e+05 3.12960e+04 -9.40143e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 -1.09656e+01 1.93679e-04 DD step 5113499 load imb.: force 21.1% Step Time Lambda 5113500 102270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12378e+03 1.22828e+04 2.77910e+01 6.41344e+01 -9.13123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43488e+04 -1.52577e+04 -1.25420e+05 3.11170e+04 -9.43033e+04 Temperature Pressure (bar) Constr. rmsd 2.97649e+02 3.64289e+00 2.02297e-04 DD step 5113999 load imb.: force 19.2% Step Time Lambda 5114000 102280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22621e+03 1.21743e+04 2.15495e+01 4.39960e+01 -9.14604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48447e+04 -1.52880e+04 -1.26127e+05 3.10724e+04 -9.50547e+04 Temperature Pressure (bar) Constr. rmsd 2.97223e+02 -8.82452e+01 2.00826e-04 DD step 5114499 load imb.: force 20.7% Step Time Lambda 5114500 102290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11499e+03 1.23862e+04 2.45590e+01 4.17588e+01 -9.08283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53301e+04 -1.53797e+04 -1.25971e+05 3.12417e+04 -9.47289e+04 Temperature Pressure (bar) Constr. rmsd 2.98842e+02 -6.71917e+01 1.83751e-04 DD step 5114999 load imb.: force 18.4% Step Time Lambda 5115000 102300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21041e+03 1.21918e+04 5.26307e+01 6.41599e+01 -9.14278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50785e+04 -1.53338e+04 -1.26321e+05 3.13556e+04 -9.49655e+04 Temperature Pressure (bar) Constr. rmsd 2.99932e+02 -4.50693e+01 1.87895e-04 DD step 5115499 load imb.: force 18.5% Step Time Lambda 5115500 102310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23647e+03 1.21542e+04 3.03135e+01 7.61141e+01 -9.09846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50637e+04 -1.52832e+04 -1.25834e+05 3.13321e+04 -9.45024e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 5.77919e+01 1.93349e-04 DD step 5115999 load imb.: force 22.7% Step Time Lambda 5116000 102320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16737e+03 1.25493e+04 4.03897e+01 4.02520e+01 -9.12776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53898e+04 -1.54327e+04 -1.26303e+05 3.18588e+04 -9.44438e+04 Temperature Pressure (bar) Constr. rmsd 3.04745e+02 5.56333e+01 2.07529e-04 DD step 5116499 load imb.: force 20.2% Step Time Lambda 5116500 102330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13751e+03 1.23183e+04 3.69879e+01 8.20326e+01 -9.16498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44791e+04 -1.52431e+04 -1.25797e+05 3.14968e+04 -9.43004e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 6.57277e+01 1.91700e-04 DD step 5116999 load imb.: force 21.0% Step Time Lambda 5117000 102340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02240e+03 1.21951e+04 3.62753e+01 5.46368e+01 -9.07769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49719e+04 -1.53075e+04 -1.25748e+05 3.06638e+04 -9.50841e+04 Temperature Pressure (bar) Constr. rmsd 2.93314e+02 -1.42731e+01 1.92249e-04 DD step 5117499 load imb.: force 19.9% Step Time Lambda 5117500 102350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04556e+03 1.21547e+04 2.46042e+01 6.77633e+01 -9.09731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50261e+04 -1.53054e+04 -1.26012e+05 3.10544e+04 -9.49574e+04 Temperature Pressure (bar) Constr. rmsd 2.97051e+02 4.55762e+01 1.89406e-04 DD step 5117999 load imb.: force 17.6% Step Time Lambda 5118000 102360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98637e+03 1.22141e+04 2.91161e+01 7.05196e+01 -9.10518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48323e+04 -1.53103e+04 -1.25894e+05 3.14092e+04 -9.44852e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 -8.13273e+01 1.86881e-04 DD step 5118499 load imb.: force 23.8% Step Time Lambda 5118500 102370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01451e+03 1.22768e+04 3.86910e+01 6.11187e+01 -9.06780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54777e+04 -1.53545e+04 -1.26119e+05 3.15970e+04 -9.45221e+04 Temperature Pressure (bar) Constr. rmsd 3.02241e+02 1.25252e+02 1.97830e-04 DD step 5118999 load imb.: force 17.4% Step Time Lambda 5119000 102380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10706e+03 1.22320e+04 3.54675e+01 5.68039e+01 -9.13410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46050e+04 -1.52442e+04 -1.25759e+05 3.14156e+04 -9.43432e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 -2.85104e+01 2.01218e-04 DD step 5119499 load imb.: force 18.5% Step Time Lambda 5119500 102390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12699e+03 1.22164e+04 2.40016e+01 7.51721e+01 -9.08432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45807e+04 -1.53205e+04 -1.25302e+05 3.11283e+04 -9.41735e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 -8.17666e+01 1.92726e-04 DD step 5119999 load imb.: force 17.7% Step Time Lambda 5120000 102400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10458e+03 1.20748e+04 3.59862e+01 6.20870e+01 -9.17475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43473e+04 -1.52438e+04 -1.26061e+05 3.15913e+04 -9.44698e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 -3.80257e+01 2.10558e-04 DD step 5120499 load imb.: force 15.5% Step Time Lambda 5120500 102410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24569e+03 1.21308e+04 2.68164e+01 6.58040e+01 -9.13461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46647e+04 -1.53589e+04 -1.25901e+05 3.14955e+04 -9.44052e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 -1.01951e+02 2.00497e-04 DD step 5120999 load imb.: force 17.5% Step Time Lambda 5121000 102420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98138e+03 1.23369e+04 2.79437e+01 6.10495e+01 -9.15002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52255e+04 -1.52945e+04 -1.26613e+05 3.12688e+04 -9.53440e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 1.05672e+02 1.90612e-04 DD step 5121499 load imb.: force 20.0% Step Time Lambda 5121500 102430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07669e+03 1.20609e+04 4.30560e+01 6.60782e+01 -9.10856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48887e+04 -1.52036e+04 -1.25931e+05 3.15206e+04 -9.44107e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 -9.69048e+00 2.02555e-04 DD step 5121999 load imb.: force 17.8% Step Time Lambda 5122000 102440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19177e+03 1.22349e+04 2.87058e+01 4.49817e+01 -9.10880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50741e+04 -1.52725e+04 -1.25934e+05 3.16845e+04 -9.42498e+04 Temperature Pressure (bar) Constr. rmsd 3.03078e+02 -1.18106e+01 2.02797e-04 DD step 5122499 load imb.: force 19.5% Step Time Lambda 5122500 102450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18045e+03 1.19468e+04 2.66293e+01 8.21414e+01 -9.09592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41047e+04 -1.51284e+04 -1.24956e+05 3.15555e+04 -9.34009e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 1.60476e+01 2.08715e-04 DD step 5122999 load imb.: force 19.1% Step Time Lambda 5123000 102460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00814e+03 1.23390e+04 3.72441e+01 5.48179e+01 -9.06436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51127e+04 -1.51381e+04 -1.25455e+05 3.16360e+04 -9.38192e+04 Temperature Pressure (bar) Constr. rmsd 3.02614e+02 6.59796e+01 2.00565e-04 DD step 5123499 load imb.: force 18.0% Step Time Lambda 5123500 102470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92000e+03 1.22766e+04 4.61580e+01 7.91829e+01 -9.14882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44215e+04 -1.52756e+04 -1.25863e+05 3.16401e+04 -9.42232e+04 Temperature Pressure (bar) Constr. rmsd 3.02653e+02 -7.81457e+00 1.93125e-04 DD step 5123999 load imb.: force 18.3% Step Time Lambda 5124000 102480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13700e+03 1.21030e+04 3.98545e+01 7.81152e+01 -9.15507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40132e+04 -1.51510e+04 -1.25357e+05 3.16859e+04 -9.36710e+04 Temperature Pressure (bar) Constr. rmsd 3.03091e+02 -3.58550e+01 1.89463e-04 DD step 5124499 load imb.: force 17.5% Step Time Lambda 5124500 102490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11696e+03 1.22691e+04 4.53364e+01 5.11302e+01 -9.13100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.52701e+04 -1.25767e+05 3.18587e+04 -9.39087e+04 Temperature Pressure (bar) Constr. rmsd 3.04744e+02 3.52167e+01 2.05218e-04 DD step 5124999 load imb.: force 20.0% Step Time Lambda 5125000 102500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02865e+03 1.24000e+04 3.42225e+01 5.70729e+01 -9.09729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46548e+04 -1.52259e+04 -1.25334e+05 3.16651e+04 -9.36685e+04 Temperature Pressure (bar) Constr. rmsd 3.02893e+02 -6.29894e+01 1.89004e-04 DD step 5125499 load imb.: force 20.4% Step Time Lambda 5125500 102510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06803e+03 1.22241e+04 4.34781e+01 5.91350e+01 -9.18235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42547e+04 -1.52538e+04 -1.25937e+05 3.14086e+04 -9.45287e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 3.59446e+00 1.91304e-04 DD step 5125999 load imb.: force 20.2% Step Time Lambda 5126000 102520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10960e+03 1.24701e+04 3.08179e+01 4.68881e+01 -9.07512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55290e+04 -1.51836e+04 -1.25806e+05 3.17355e+04 -9.40709e+04 Temperature Pressure (bar) Constr. rmsd 3.03565e+02 6.00501e+01 2.04560e-04 DD step 5126499 load imb.: force 21.2% Step Time Lambda 5126500 102530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99208e+03 1.21962e+04 4.25375e+01 4.80376e+01 -9.09508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50060e+04 -1.53374e+04 -1.26015e+05 3.13783e+04 -9.46369e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 -5.06064e+01 1.92447e-04 DD step 5126999 load imb.: force 20.0% Step Time Lambda 5127000 102540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13382e+03 1.24119e+04 2.37730e+01 7.20366e+01 -9.12884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46647e+04 -1.53311e+04 -1.25643e+05 3.11101e+04 -9.45325e+04 Temperature Pressure (bar) Constr. rmsd 2.97583e+02 2.93095e+01 1.97517e-04 DD step 5127499 load imb.: force 20.8% Step Time Lambda 5127500 102550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03918e+03 1.22424e+04 3.99823e+01 5.37583e+01 -9.16724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45568e+04 -1.51708e+04 -1.26025e+05 3.10408e+04 -9.49839e+04 Temperature Pressure (bar) Constr. rmsd 2.96921e+02 9.33368e+00 1.85155e-04 DD step 5127999 load imb.: force 16.9% Step Time Lambda 5128000 102560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96952e+03 1.24272e+04 4.01107e+01 6.72865e+01 -9.13820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51491e+04 -1.53003e+04 -1.26327e+05 3.08416e+04 -9.54857e+04 Temperature Pressure (bar) Constr. rmsd 2.95015e+02 -1.43244e+01 1.90258e-04 DD step 5128499 load imb.: force 18.7% Step Time Lambda 5128500 102570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88202e+03 1.22653e+04 4.16065e+01 7.69743e+01 -9.11509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46855e+04 -1.52833e+04 -1.25854e+05 3.16520e+04 -9.42018e+04 Temperature Pressure (bar) Constr. rmsd 3.02767e+02 -4.02850e+01 1.95757e-04 DD step 5128999 load imb.: force 21.3% Step Time Lambda 5129000 102580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98392e+03 1.22366e+04 3.01504e+01 5.28840e+01 -9.11946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43876e+04 -1.51837e+04 -1.25462e+05 3.10432e+04 -9.44191e+04 Temperature Pressure (bar) Constr. rmsd 2.96943e+02 -1.37568e+02 2.02656e-04 DD step 5129499 load imb.: force 21.0% Step Time Lambda 5129500 102590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19685e+03 1.23532e+04 3.04871e+01 7.65573e+01 -9.14074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54337e+04 -1.53723e+04 -1.26556e+05 3.12499e+04 -9.53064e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 2.48703e+01 1.82697e-04 DD step 5129999 load imb.: force 16.6% Step Time Lambda 5130000 102600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15855e+03 1.24906e+04 4.00985e+01 5.80135e+01 -9.14288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54800e+04 -1.54296e+04 -1.26591e+05 3.15904e+04 -9.50007e+04 Temperature Pressure (bar) Constr. rmsd 3.02178e+02 3.25889e+01 2.05577e-04 DD step 5130499 load imb.: force 19.9% Step Time Lambda 5130500 102610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31772e+03 1.22770e+04 4.42999e+01 7.03704e+01 -9.09470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48579e+04 -1.53358e+04 -1.25431e+05 3.10453e+04 -9.43860e+04 Temperature Pressure (bar) Constr. rmsd 2.96964e+02 -1.71279e+01 1.99814e-04 DD step 5130999 load imb.: force 18.7% Step Time Lambda 5131000 102620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01199e+03 1.23999e+04 3.16929e+01 7.04651e+01 -9.12329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46538e+04 -1.52629e+04 -1.25636e+05 3.18852e+04 -9.37504e+04 Temperature Pressure (bar) Constr. rmsd 3.04997e+02 -4.03858e+01 2.02779e-04 DD step 5131499 load imb.: force 20.5% Step Time Lambda 5131500 102630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12460e+03 1.23248e+04 2.53670e+01 7.82110e+01 -9.14221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.52280e+04 -1.25459e+05 3.15202e+04 -9.39386e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 -3.57875e+01 1.87120e-04 DD step 5131999 load imb.: force 18.2% Step Time Lambda 5132000 102640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10618e+03 1.23156e+04 4.34547e+01 7.43566e+01 -9.08601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47586e+04 -1.51285e+04 -1.25208e+05 3.14474e+04 -9.37602e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 -5.34625e+01 1.97125e-04 DD step 5132499 load imb.: force 18.4% Step Time Lambda 5132500 102650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06602e+03 1.22282e+04 4.31026e+01 7.47323e+01 -9.10870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47364e+04 -1.51373e+04 -1.25549e+05 3.18811e+04 -9.36675e+04 Temperature Pressure (bar) Constr. rmsd 3.04958e+02 1.94505e+02 1.90872e-04 DD step 5132999 load imb.: force 20.8% Step Time Lambda 5133000 102660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94207e+03 1.22935e+04 3.39523e+01 7.56565e+01 -9.05822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55707e+04 -1.52658e+04 -1.26074e+05 3.12084e+04 -9.48652e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 1.49440e+02 1.94498e-04 DD step 5133499 load imb.: force 19.4% Step Time Lambda 5133500 102670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20238e+03 1.21684e+04 3.08022e+01 6.27928e+01 -9.11719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46171e+04 -1.51137e+04 -1.25438e+05 3.15137e+04 -9.39246e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 2.44049e+01 1.92720e-04 DD step 5133999 load imb.: force 19.6% Step Time Lambda 5134000 102680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17336e+03 1.24616e+04 3.07941e+01 7.13244e+01 -9.14761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50652e+04 -1.54784e+04 -1.26283e+05 3.18041e+04 -9.44785e+04 Temperature Pressure (bar) Constr. rmsd 3.04222e+02 -3.02512e+01 1.80100e-04 DD step 5134499 load imb.: force 22.7% Step Time Lambda 5134500 102690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92535e+03 1.22432e+04 2.75735e+01 5.91302e+01 -9.14540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44374e+04 -1.53448e+04 -1.25981e+05 3.13120e+04 -9.46690e+04 Temperature Pressure (bar) Constr. rmsd 2.99515e+02 9.38669e+00 1.89469e-04 DD step 5134999 load imb.: force 19.6% Step Time Lambda 5135000 102700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00130e+03 1.23769e+04 2.19528e+01 5.30073e+01 -9.05956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56568e+04 -1.52475e+04 -1.26047e+05 3.16357e+04 -9.44109e+04 Temperature Pressure (bar) Constr. rmsd 3.02611e+02 6.93010e+01 1.99234e-04 DD step 5135499 load imb.: force 22.7% Step Time Lambda 5135500 102710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18466e+03 1.25028e+04 5.23012e+01 7.29079e+01 -9.16848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54783e+04 -1.54183e+04 -1.26769e+05 3.19481e+04 -9.48205e+04 Temperature Pressure (bar) Constr. rmsd 3.05599e+02 2.10583e+01 1.89116e-04 DD step 5135999 load imb.: force 22.1% Step Time Lambda 5136000 102720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17651e+03 1.21482e+04 4.30198e+01 4.66798e+01 -9.15831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42153e+04 -1.52558e+04 -1.25640e+05 3.16019e+04 -9.40379e+04 Temperature Pressure (bar) Constr. rmsd 3.02288e+02 3.41616e+01 1.98363e-04 DD step 5136499 load imb.: force 16.8% Step Time Lambda 5136500 102730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00347e+03 1.22289e+04 3.71694e+01 4.63248e+01 -9.08877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44652e+04 -1.52584e+04 -1.25295e+05 3.14595e+04 -9.38359e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 -3.06898e+01 1.97438e-04 DD step 5136999 load imb.: force 21.5% Step Time Lambda 5137000 102740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20973e+03 1.23265e+04 3.80006e+01 7.82299e+01 -9.13179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56173e+04 -1.53569e+04 -1.26640e+05 3.13091e+04 -9.53306e+04 Temperature Pressure (bar) Constr. rmsd 2.99487e+02 5.39249e+01 2.00874e-04 DD step 5137499 load imb.: force 19.1% Step Time Lambda 5137500 102750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01388e+03 1.22550e+04 2.94342e+01 7.77905e+01 -9.09726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47247e+04 -1.52856e+04 -1.25607e+05 3.13043e+04 -9.43025e+04 Temperature Pressure (bar) Constr. rmsd 2.99441e+02 7.14473e+01 1.94001e-04 DD step 5137999 load imb.: force 20.5% Step Time Lambda 5138000 102760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11452e+03 1.22981e+04 2.33780e+01 5.61301e+01 -9.10058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46976e+04 -1.53206e+04 -1.25532e+05 3.18085e+04 -9.37234e+04 Temperature Pressure (bar) Constr. rmsd 3.04264e+02 -4.47439e+01 1.95732e-04 DD step 5138499 load imb.: force 16.3% Step Time Lambda 5138500 102770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14853e+03 1.23477e+04 3.16238e+01 6.10828e+01 -9.10899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51697e+04 -1.53827e+04 -1.26053e+05 3.21625e+04 -9.38908e+04 Temperature Pressure (bar) Constr. rmsd 3.07650e+02 9.42723e+00 2.07671e-04 DD step 5138999 load imb.: force 23.4% Step Time Lambda 5139000 102780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92064e+03 1.20264e+04 4.12491e+01 5.20500e+01 -9.13611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43241e+04 -1.51355e+04 -1.25780e+05 3.16366e+04 -9.41438e+04 Temperature Pressure (bar) Constr. rmsd 3.02620e+02 6.02396e+00 1.98337e-04 DD step 5139499 load imb.: force 19.6% Step Time Lambda 5139500 102790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04572e+03 1.21021e+04 5.72901e+01 6.36277e+01 -9.09755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42059e+04 -1.51696e+04 -1.25082e+05 3.14611e+04 -9.36213e+04 Temperature Pressure (bar) Constr. rmsd 3.00940e+02 3.41627e+01 1.88379e-04 DD step 5139999 load imb.: force 17.7% Step Time Lambda 5140000 102800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27976e+03 1.23530e+04 3.41357e+01 5.83782e+01 -9.08690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51088e+04 -1.52332e+04 -1.25486e+05 3.15774e+04 -9.39084e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 3.95354e+01 2.07666e-04 DD step 5140499 load imb.: force 17.4% Step Time Lambda 5140500 102810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20475e+03 1.21896e+04 2.84965e+01 5.55789e+01 -9.10607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53725e+04 -1.54386e+04 -1.26393e+05 3.09737e+04 -9.54196e+04 Temperature Pressure (bar) Constr. rmsd 2.96278e+02 -1.57898e+01 1.96742e-04 DD step 5140999 load imb.: force 21.5% Step Time Lambda 5141000 102820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07679e+03 1.23659e+04 3.09591e+01 8.60077e+01 -9.08012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54627e+04 -1.52543e+04 -1.25959e+05 3.13576e+04 -9.46010e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 1.85390e+01 2.06995e-04 DD step 5141499 load imb.: force 18.1% Step Time Lambda 5141500 102830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09477e+03 1.22394e+04 3.47312e+01 4.80875e+01 -9.12423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49999e+04 -1.52090e+04 -1.26034e+05 3.19664e+04 -9.40677e+04 Temperature Pressure (bar) Constr. rmsd 3.05774e+02 7.33823e+01 2.04098e-04 DD step 5141999 load imb.: force 18.2% Step Time Lambda 5142000 102840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90433e+03 1.21869e+04 4.03818e+01 6.49136e+01 -9.09806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48173e+04 -1.52998e+04 -1.25901e+05 3.11936e+04 -9.47076e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 6.58950e+01 1.96289e-04 DD step 5142499 load imb.: force 17.9% Step Time Lambda 5142500 102850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88613e+03 1.19471e+04 3.92872e+01 5.40722e+01 -9.07225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40165e+04 -1.49183e+04 -1.24731e+05 3.06577e+04 -9.40730e+04 Temperature Pressure (bar) Constr. rmsd 2.93256e+02 7.03723e+01 1.84712e-04 DD step 5142999 load imb.: force 20.7% Step Time Lambda 5143000 102860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03337e+03 1.23273e+04 3.48978e+01 3.98309e+01 -9.15517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43604e+04 -1.53119e+04 -1.25789e+05 3.15725e+04 -9.42160e+04 Temperature Pressure (bar) Constr. rmsd 3.02007e+02 -3.15623e+01 2.02069e-04 DD step 5143499 load imb.: force 16.2% Step Time Lambda 5143500 102870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89471e+03 1.19985e+04 3.27036e+01 4.92592e+01 -9.04234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45049e+04 -1.50629e+04 -1.25016e+05 3.15127e+04 -9.35033e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 7.33623e+01 2.03953e-04 DD step 5143999 load imb.: force 23.6% Step Time Lambda 5144000 102880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04567e+03 1.23307e+04 2.98124e+01 5.68611e+01 -9.15608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46665e+04 -1.52615e+04 -1.26026e+05 3.09241e+04 -9.51016e+04 Temperature Pressure (bar) Constr. rmsd 2.95805e+02 -4.62702e+01 1.97723e-04 DD step 5144499 load imb.: force 19.8% Step Time Lambda 5144500 102890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20283e+03 1.23692e+04 3.88120e+01 3.29658e+01 -9.14000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48741e+04 -1.54009e+04 -1.26031e+05 3.16565e+04 -9.43746e+04 Temperature Pressure (bar) Constr. rmsd 3.02810e+02 2.20795e+01 1.98281e-04 DD step 5144999 load imb.: force 17.8% Step Time Lambda 5145000 102900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84204e+03 1.25411e+04 3.69134e+01 7.35590e+01 -9.15780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49475e+04 -1.51869e+04 -1.26219e+05 3.13281e+04 -9.48906e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 2.95551e+01 1.94056e-04 DD step 5145499 load imb.: force 20.9% Step Time Lambda 5145500 102910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97958e+03 1.23914e+04 4.37012e+01 5.73425e+01 -9.10495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46902e+04 -1.52200e+04 -1.25488e+05 3.16011e+04 -9.38865e+04 Temperature Pressure (bar) Constr. rmsd 3.02280e+02 2.00488e+00 2.09044e-04 DD step 5145999 load imb.: force 19.8% Step Time Lambda 5146000 102920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03398e+03 1.20927e+04 3.66794e+01 5.29589e+01 -9.07792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42892e+04 -1.52140e+04 -1.25066e+05 3.11336e+04 -9.39324e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 -2.27785e+01 1.93171e-04 DD step 5146499 load imb.: force 17.7% Step Time Lambda 5146500 102930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91927e+03 1.22085e+04 2.51127e+01 5.83745e+01 -9.09326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47462e+04 -1.51871e+04 -1.25655e+05 3.11029e+04 -9.45516e+04 Temperature Pressure (bar) Constr. rmsd 2.97514e+02 4.37692e+01 2.03889e-04 DD step 5146999 load imb.: force 20.8% Step Time Lambda 5147000 102940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10155e+03 1.22368e+04 3.59662e+01 4.80374e+01 -9.13818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52176e+04 -1.52520e+04 -1.26429e+05 3.15423e+04 -9.48866e+04 Temperature Pressure (bar) Constr. rmsd 3.01718e+02 -2.91045e+01 2.03020e-04 DD step 5147499 load imb.: force 20.0% Step Time Lambda 5147500 102950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26458e+03 1.22441e+04 3.32052e+01 6.85120e+01 -9.13968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52960e+04 -1.53093e+04 -1.26392e+05 3.15806e+04 -9.48111e+04 Temperature Pressure (bar) Constr. rmsd 3.02084e+02 -3.80143e+01 2.03162e-04 DD step 5147999 load imb.: force 19.5% Step Time Lambda 5148000 102960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93245e+03 1.22353e+04 5.31276e+01 5.88740e+01 -9.06835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.53094e+04 -1.25483e+05 3.15479e+04 -9.39354e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 -9.31148e+01 1.90184e-04 DD step 5148499 load imb.: force 18.9% Step Time Lambda 5148500 102970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15294e+03 1.22890e+04 2.01059e+01 7.63345e+01 -9.13877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48677e+04 -1.52405e+04 -1.25958e+05 3.16707e+04 -9.42868e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 -4.16608e+01 2.03354e-04 DD step 5148999 load imb.: force 19.2% Step Time Lambda 5149000 102980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39784e+03 1.22787e+04 3.08044e+01 5.66610e+01 -9.11308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52726e+04 -1.53914e+04 -1.26031e+05 3.15322e+04 -9.44986e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 6.17371e+01 2.08789e-04 DD step 5149499 load imb.: force 18.7% Step Time Lambda 5149500 102990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11179e+03 1.21032e+04 2.38294e+01 5.40782e+01 -9.13495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49213e+04 -1.51903e+04 -1.26168e+05 3.15512e+04 -9.46170e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 7.05211e+01 2.06368e-04 DD step 5149999 load imb.: force 16.5% Step Time Lambda 5150000 103000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06946e+03 1.21877e+04 1.81573e+01 8.18373e+01 -9.13212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39338e+04 -1.51808e+04 -1.25079e+05 3.11184e+04 -9.39601e+04 Temperature Pressure (bar) Constr. rmsd 2.97663e+02 -1.00069e+02 1.88925e-04 DD step 5150499 load imb.: force 21.3% Step Time Lambda 5150500 103010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95098e+03 1.21697e+04 5.16040e+01 7.09795e+01 -9.12789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48728e+04 -1.51088e+04 -1.26017e+05 3.11866e+04 -9.48306e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 1.32838e+02 1.99817e-04 DD step 5150999 load imb.: force 21.4% Step Time Lambda 5151000 103020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08428e+03 1.22054e+04 3.66188e+01 7.20583e+01 -9.09078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49449e+04 -1.53831e+04 -1.25837e+05 3.12456e+04 -9.45919e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 1.98513e+01 1.96903e-04 DD step 5151499 load imb.: force 16.4% Step Time Lambda 5151500 103030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02063e+03 1.20982e+04 2.44286e+01 6.69208e+01 -9.16419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42333e+04 -1.50219e+04 -1.25687e+05 3.14247e+04 -9.42622e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 1.84238e+01 1.87549e-04 DD step 5151999 load imb.: force 22.0% Step Time Lambda 5152000 103040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93021e+03 1.24003e+04 3.93542e+01 5.61628e+01 -9.14440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57039e+04 -1.54343e+04 -1.27156e+05 3.10615e+04 -9.60948e+04 Temperature Pressure (bar) Constr. rmsd 2.97118e+02 -6.07019e+01 1.97491e-04 DD step 5152499 load imb.: force 17.8% Step Time Lambda 5152500 103050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90139e+03 1.22199e+04 2.72923e+01 5.56955e+01 -9.10515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52257e+04 -1.52391e+04 -1.26312e+05 3.18699e+04 -9.44421e+04 Temperature Pressure (bar) Constr. rmsd 3.04851e+02 7.34704e+01 1.91226e-04 DD step 5152999 load imb.: force 21.6% Step Time Lambda 5153000 103060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11757e+03 1.22275e+04 3.73523e+01 4.30443e+01 -9.14241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49911e+04 -1.53802e+04 -1.26370e+05 3.11244e+04 -9.52456e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 -1.39926e+01 1.95127e-04 DD step 5153499 load imb.: force 19.8% Step Time Lambda 5153500 103070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92632e+03 1.22161e+04 3.16838e+01 6.87113e+01 -9.09615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45758e+04 -1.51598e+04 -1.25454e+05 3.14139e+04 -9.40404e+04 Temperature Pressure (bar) Constr. rmsd 3.00489e+02 5.21327e+01 2.11605e-04 DD step 5153999 load imb.: force 19.7% Step Time Lambda 5154000 103080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13729e+03 1.23273e+04 4.51120e+01 5.24745e+01 -9.08917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57306e+04 -1.54614e+04 -1.26522e+05 3.13647e+04 -9.51568e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 3.66107e+00 1.96004e-04 DD step 5154499 load imb.: force 17.9% Step Time Lambda 5154500 103090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13385e+03 1.23151e+04 2.56053e+01 3.89645e+01 -9.08950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47441e+04 -1.53012e+04 -1.25427e+05 3.13212e+04 -9.41056e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 1.40776e+01 2.01537e-04 DD step 5154999 load imb.: force 17.9% Step Time Lambda 5155000 103100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07280e+03 1.21479e+04 2.05650e+01 3.80944e+01 -9.13122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43024e+04 -1.52073e+04 -1.25542e+05 3.13829e+04 -9.41595e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 -6.39366e+01 1.88452e-04 DD step 5155499 load imb.: force 20.6% Step Time Lambda 5155500 103110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09924e+03 1.22664e+04 2.40972e+01 5.05113e+01 -9.08186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48240e+04 -1.52377e+04 -1.25440e+05 3.14654e+04 -9.39746e+04 Temperature Pressure (bar) Constr. rmsd 3.00981e+02 -7.41445e-01 1.98463e-04 DD step 5155999 load imb.: force 23.4% Step Time Lambda 5156000 103120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09700e+03 1.22008e+04 4.56041e+01 6.20329e+01 -9.13142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42946e+04 -1.52539e+04 -1.25457e+05 3.12586e+04 -9.41986e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 -3.64869e+01 1.78031e-04 DD step 5156499 load imb.: force 19.0% Step Time Lambda 5156500 103130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10814e+03 1.21582e+04 2.89572e+01 5.21172e+01 -9.13506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44986e+04 -1.52912e+04 -1.25793e+05 3.14797e+04 -9.43133e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 6.07715e+00 2.06436e-04 DD step 5156999 load imb.: force 16.8% Step Time Lambda 5157000 103140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17093e+03 1.20432e+04 3.94690e+01 6.03308e+01 -9.13250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45053e+04 -1.51754e+04 -1.25692e+05 3.11559e+04 -9.45360e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 -7.36336e+01 1.96551e-04 DD step 5157499 load imb.: force 19.6% Step Time Lambda 5157500 103150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87956e+03 1.22400e+04 2.12932e+01 4.58021e+01 -9.09390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46638e+04 -1.54339e+04 -1.25850e+05 3.13127e+04 -9.45373e+04 Temperature Pressure (bar) Constr. rmsd 2.99521e+02 -6.72868e+01 2.04800e-04 DD step 5157999 load imb.: force 21.3% Step Time Lambda 5158000 103160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20154e+03 1.20803e+04 4.11881e+01 6.36862e+01 -9.07159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51391e+04 -1.52783e+04 -1.25747e+05 3.11957e+04 -9.45509e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 3.07658e+01 2.11431e-04 DD step 5158499 load imb.: force 18.5% Step Time Lambda 5158500 103170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22237e+03 1.22090e+04 2.65325e+01 5.70769e+01 -9.11697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47001e+04 -1.53843e+04 -1.25739e+05 3.12759e+04 -9.44632e+04 Temperature Pressure (bar) Constr. rmsd 2.99169e+02 -1.61050e+01 1.88867e-04 DD step 5158999 load imb.: force 16.1% Step Time Lambda 5159000 103180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22829e+03 1.21435e+04 3.26643e+01 5.59810e+01 -9.09861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51779e+04 -1.53587e+04 -1.26062e+05 3.16671e+04 -9.43950e+04 Temperature Pressure (bar) Constr. rmsd 3.02912e+02 -7.12351e+01 2.03755e-04 DD step 5159499 load imb.: force 17.5% Step Time Lambda 5159500 103190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12866e+03 1.23344e+04 1.96509e+01 6.46915e+01 -9.09629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49800e+04 -1.52738e+04 -1.25669e+05 3.13352e+04 -9.43341e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 7.80637e+01 2.01585e-04 DD step 5159999 load imb.: force 18.3% Step Time Lambda 5160000 103200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08648e+03 1.21031e+04 4.32127e+01 4.59734e+01 -9.08047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44880e+04 -1.52345e+04 -1.25248e+05 3.11802e+04 -9.40682e+04 Temperature Pressure (bar) Constr. rmsd 2.98253e+02 5.47135e+00 1.83192e-04 DD step 5160499 load imb.: force 18.3% Step Time Lambda 5160500 103210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21726e+03 1.19133e+04 3.42354e+01 3.97585e+01 -9.10151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45678e+04 -1.51803e+04 -1.25559e+05 3.17829e+04 -9.37758e+04 Temperature Pressure (bar) Constr. rmsd 3.04019e+02 8.53430e+01 2.06712e-04 DD step 5160999 load imb.: force 20.5% Step Time Lambda 5161000 103220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09818e+03 1.22862e+04 3.33139e+01 5.91765e+01 -9.07559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48076e+04 -1.52705e+04 -1.25357e+05 3.14522e+04 -9.39050e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 4.83354e+01 1.94705e-04 DD step 5161499 load imb.: force 20.4% Step Time Lambda 5161500 103230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84829e+03 1.22280e+04 2.18526e+01 6.45811e+01 -9.07848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45624e+04 -1.51319e+04 -1.25316e+05 3.14086e+04 -9.39078e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 -1.03345e+02 2.17349e-04 DD step 5161999 load imb.: force 21.7% Step Time Lambda 5162000 103240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90451e+03 1.22074e+04 2.77313e+01 5.65341e+01 -9.08574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46735e+04 -1.52390e+04 -1.25574e+05 3.16399e+04 -9.39338e+04 Temperature Pressure (bar) Constr. rmsd 3.02651e+02 1.19230e+01 2.10579e-04 DD step 5162499 load imb.: force 18.0% Step Time Lambda 5162500 103250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09184e+03 1.23419e+04 3.35149e+01 6.72859e+01 -9.12069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41827e+04 -1.52310e+04 -1.25086e+05 3.13110e+04 -9.37750e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 -9.71414e+01 2.05483e-04 DD step 5162999 load imb.: force 21.1% Step Time Lambda 5163000 103260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05400e+03 1.21291e+04 3.35956e+01 6.10629e+01 -9.08961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46684e+04 -1.52446e+04 -1.25531e+05 3.12886e+04 -9.42427e+04 Temperature Pressure (bar) Constr. rmsd 2.99291e+02 -3.20137e+01 2.00323e-04 DD step 5163499 load imb.: force 18.8% Step Time Lambda 5163500 103270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05931e+03 1.19995e+04 3.22917e+01 6.64574e+01 -9.10472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41698e+04 -1.51260e+04 -1.25185e+05 3.14142e+04 -9.37712e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 3.35322e+01 2.11990e-04 DD step 5163999 load imb.: force 17.0% Step Time Lambda 5164000 103280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98928e+03 1.23993e+04 4.66031e+01 7.89622e+01 -9.07313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50990e+04 -1.51940e+04 -1.25510e+05 3.12534e+04 -9.42568e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 5.22165e+01 1.89238e-04 DD step 5164499 load imb.: force 20.4% Step Time Lambda 5164500 103290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91459e+03 1.20795e+04 5.98777e+01 5.85692e+01 -9.11657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40734e+04 -1.51803e+04 -1.25307e+05 3.16529e+04 -9.36540e+04 Temperature Pressure (bar) Constr. rmsd 3.02776e+02 -1.17175e+02 2.05491e-04 DD step 5164999 load imb.: force 20.2% Step Time Lambda 5165000 103300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08565e+03 1.23185e+04 4.57078e+01 6.19180e+01 -9.09738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47167e+04 -1.51580e+04 -1.25337e+05 3.13572e+04 -9.39795e+04 Temperature Pressure (bar) Constr. rmsd 2.99947e+02 2.87523e+01 1.86197e-04 DD step 5165499 load imb.: force 17.2% Step Time Lambda 5165500 103310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04504e+03 1.22493e+04 3.42820e+01 5.05007e+01 -9.09864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57926e+04 -1.53649e+04 -1.26765e+05 3.13176e+04 -9.54471e+04 Temperature Pressure (bar) Constr. rmsd 2.99568e+02 5.27411e+01 2.03170e-04 DD step 5165999 load imb.: force 21.7% Step Time Lambda 5166000 103320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06131e+03 1.23135e+04 4.23334e+01 5.85800e+01 -9.16202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46989e+04 -1.52182e+04 -1.26062e+05 3.13508e+04 -9.47109e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 -9.35364e-03 1.97613e-04 DD step 5166499 load imb.: force 17.9% Step Time Lambda 5166500 103330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10015e+03 1.20135e+04 3.23930e+01 4.56622e+01 -9.12222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51650e+04 -1.52378e+04 -1.26433e+05 3.13361e+04 -9.50972e+04 Temperature Pressure (bar) Constr. rmsd 2.99745e+02 8.82559e+01 1.87645e-04 DD step 5166999 load imb.: force 18.8% Step Time Lambda 5167000 103340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95107e+03 1.22843e+04 4.02551e+01 5.69014e+01 -9.07463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49297e+04 -1.52565e+04 -1.25600e+05 3.13251e+04 -9.42749e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 5.02286e+01 1.85156e-04 DD step 5167499 load imb.: force 22.2% Step Time Lambda 5167500 103350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02729e+03 1.20722e+04 3.70594e+01 7.46558e+01 -9.12326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41194e+04 -1.51941e+04 -1.25335e+05 3.10977e+04 -9.42371e+04 Temperature Pressure (bar) Constr. rmsd 2.97465e+02 2.32380e+00 1.81183e-04 DD step 5167999 load imb.: force 16.7% Step Time Lambda 5168000 103360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09868e+03 1.23123e+04 3.14830e+01 7.37860e+01 -9.08932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48846e+04 -1.54036e+04 -1.25665e+05 3.19116e+04 -9.37535e+04 Temperature Pressure (bar) Constr. rmsd 3.05250e+02 -2.63927e+00 1.94331e-04 DD step 5168499 load imb.: force 16.8% Step Time Lambda 5168500 103370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12518e+03 1.20266e+04 3.44871e+01 4.33074e+01 -9.12445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42289e+04 -1.50987e+04 -1.25342e+05 3.07668e+04 -9.45757e+04 Temperature Pressure (bar) Constr. rmsd 2.94299e+02 2.76553e+01 1.90125e-04 DD step 5168999 load imb.: force 18.5% Step Time Lambda 5169000 103380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11868e+03 1.22883e+04 3.34944e+01 4.92851e+01 -9.09678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41789e+04 -1.51968e+04 -1.24854e+05 3.12169e+04 -9.36369e+04 Temperature Pressure (bar) Constr. rmsd 2.98605e+02 -7.15254e+01 1.91543e-04 DD step 5169499 load imb.: force 17.6% Step Time Lambda 5169500 103390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99632e+03 1.22518e+04 2.61029e+01 5.82641e+01 -9.14833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51257e+04 -1.52229e+04 -1.26499e+05 3.15172e+04 -9.49822e+04 Temperature Pressure (bar) Constr. rmsd 3.01477e+02 -6.20647e+00 1.92480e-04 DD step 5169999 load imb.: force 20.4% Step Time Lambda 5170000 103400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03325e+03 1.23419e+04 2.23799e+01 4.64367e+01 -9.06910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49470e+04 -1.52989e+04 -1.25493e+05 3.11644e+04 -9.43286e+04 Temperature Pressure (bar) Constr. rmsd 2.98102e+02 -2.80204e+01 1.84789e-04 DD step 5170499 load imb.: force 19.9% Step Time Lambda 5170500 103410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99605e+03 1.21881e+04 3.90930e+01 6.28214e+01 -9.08704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45704e+04 -1.50980e+04 -1.25253e+05 3.18060e+04 -9.34468e+04 Temperature Pressure (bar) Constr. rmsd 3.04239e+02 2.27324e+01 1.96349e-04 DD step 5170999 load imb.: force 18.4% Step Time Lambda 5171000 103420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07753e+03 1.23464e+04 4.57998e+01 4.85096e+01 -9.09749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50992e+04 -1.51527e+04 -1.25709e+05 3.11213e+04 -9.45873e+04 Temperature Pressure (bar) Constr. rmsd 2.97691e+02 4.32512e+01 1.92828e-04 DD step 5171499 load imb.: force 18.1% Step Time Lambda 5171500 103430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16209e+03 1.23665e+04 3.42088e+01 5.73835e+01 -9.05732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53115e+04 -1.53535e+04 -1.25618e+05 3.12154e+04 -9.44025e+04 Temperature Pressure (bar) Constr. rmsd 2.98591e+02 -8.27750e+01 2.13476e-04 DD step 5171999 load imb.: force 18.9% Step Time Lambda 5172000 103440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21061e+03 1.21570e+04 1.93332e+01 5.25665e+01 -9.12124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52225e+04 -1.51632e+04 -1.26159e+05 3.16900e+04 -9.44685e+04 Temperature Pressure (bar) Constr. rmsd 3.03131e+02 1.36203e+01 2.03962e-04 DD step 5172499 load imb.: force 18.8% Step Time Lambda 5172500 103450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06397e+03 1.20555e+04 3.30956e+01 3.86299e+01 -9.09495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44207e+04 -1.51305e+04 -1.25309e+05 3.10513e+04 -9.42581e+04 Temperature Pressure (bar) Constr. rmsd 2.97021e+02 6.15976e+00 1.86043e-04 DD step 5172999 load imb.: force 19.2% Step Time Lambda 5173000 103460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29621e+03 1.23768e+04 3.32571e+01 7.17543e+01 -9.08784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42595e+04 -1.53451e+04 -1.24705e+05 3.17489e+04 -9.29562e+04 Temperature Pressure (bar) Constr. rmsd 3.03694e+02 -1.01371e+01 1.99675e-04 DD step 5173499 load imb.: force 19.8% Step Time Lambda 5173500 103470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18132e+03 1.20521e+04 3.81568e+01 5.38331e+01 -9.16167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39666e+04 -1.50754e+04 -1.25333e+05 3.13777e+04 -9.39556e+04 Temperature Pressure (bar) Constr. rmsd 3.00143e+02 -2.47084e+01 1.90440e-04 DD step 5173999 load imb.: force 18.4% Step Time Lambda 5174000 103480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89638e+03 1.21938e+04 2.54933e+01 4.73102e+01 -9.08429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50764e+04 -1.50685e+04 -1.25825e+05 3.10820e+04 -9.47430e+04 Temperature Pressure (bar) Constr. rmsd 2.97314e+02 5.67824e+01 1.93188e-04 DD step 5174499 load imb.: force 22.3% Step Time Lambda 5174500 103490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91286e+03 1.23222e+04 3.86094e+01 4.76467e+01 -9.15441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50685e+04 -1.52543e+04 -1.26546e+05 3.11192e+04 -9.54264e+04 Temperature Pressure (bar) Constr. rmsd 2.97671e+02 -5.48039e+01 1.90460e-04 DD step 5174999 load imb.: force 18.7% Step Time Lambda 5175000 103500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02519e+03 1.20649e+04 2.83791e+01 6.05227e+01 -9.12082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47301e+04 -1.52847e+04 -1.26044e+05 3.15553e+04 -9.44887e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 -1.97394e+01 1.97116e-04 DD step 5175499 load imb.: force 18.8% Step Time Lambda 5175500 103510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89801e+03 1.22991e+04 3.54254e+01 7.08699e+01 -9.12795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48516e+04 -1.53764e+04 -1.26204e+05 3.13775e+04 -9.48265e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 -2.80887e+01 2.01951e-04 DD step 5175999 load imb.: force 22.5% Step Time Lambda 5176000 103520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86839e+03 1.21984e+04 3.84414e+01 6.49863e+01 -9.09742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53023e+04 -1.52314e+04 -1.26338e+05 3.14666e+04 -9.48711e+04 Temperature Pressure (bar) Constr. rmsd 3.00993e+02 -7.02235e+01 1.95849e-04 DD step 5176499 load imb.: force 21.6% Step Time Lambda 5176500 103530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18265e+03 1.21221e+04 3.53856e+01 6.44492e+01 -9.16555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46737e+04 -1.51865e+04 -1.26111e+05 3.15376e+04 -9.45735e+04 Temperature Pressure (bar) Constr. rmsd 3.01672e+02 5.66077e+01 1.92217e-04 DD step 5176999 load imb.: force 20.6% Step Time Lambda 5177000 103540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93255e+03 1.21693e+04 2.99234e+01 6.80694e+01 -9.10793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47738e+04 -1.51637e+04 -1.25817e+05 3.13620e+04 -9.44550e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 7.38561e+01 1.97395e-04 DD step 5177499 load imb.: force 19.2% Step Time Lambda 5177500 103550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03267e+03 1.23121e+04 4.15396e+01 5.03578e+01 -9.05415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48078e+04 -1.53081e+04 -1.25221e+05 3.16042e+04 -9.36165e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 9.53651e+01 2.03211e-04 DD step 5177999 load imb.: force 19.8% Step Time Lambda 5178000 103560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07916e+03 1.24590e+04 3.58907e+01 4.18250e+01 -9.05508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55335e+04 -1.54228e+04 -1.25891e+05 3.11837e+04 -9.47075e+04 Temperature Pressure (bar) Constr. rmsd 2.98287e+02 1.30154e+01 1.99392e-04 DD step 5178499 load imb.: force 17.2% Step Time Lambda 5178500 103570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08228e+03 1.20005e+04 5.20964e+01 6.53589e+01 -9.11923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47023e+04 -1.52034e+04 -1.25898e+05 3.15962e+04 -9.43017e+04 Temperature Pressure (bar) Constr. rmsd 3.02233e+02 4.77448e+01 1.88869e-04 DD step 5178999 load imb.: force 20.2% Step Time Lambda 5179000 103580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20171e+03 1.25300e+04 2.82184e+01 3.84579e+01 -9.07275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55337e+04 -1.53774e+04 -1.25840e+05 3.14683e+04 -9.43720e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 -4.43017e+01 1.99856e-04 DD step 5179499 load imb.: force 18.9% Step Time Lambda 5179500 103590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01984e+03 1.21714e+04 3.01414e+01 5.45177e+01 -9.13368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46892e+04 -1.52690e+04 -1.26019e+05 3.10322e+04 -9.49868e+04 Temperature Pressure (bar) Constr. rmsd 2.96838e+02 -4.91207e+01 1.82555e-04 DD step 5179999 load imb.: force 17.1% Step Time Lambda 5180000 103600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11711e+03 1.24800e+04 1.98684e+01 4.82154e+01 -9.13469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50409e+04 -1.53409e+04 -1.26064e+05 3.08849e+04 -9.51786e+04 Temperature Pressure (bar) Constr. rmsd 2.95429e+02 3.10950e+01 1.98963e-04 DD step 5180499 load imb.: force 19.6% Step Time Lambda 5180500 103610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07826e+03 1.23027e+04 2.87787e+01 6.39551e+01 -9.14453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46681e+04 -1.52549e+04 -1.25895e+05 3.11409e+04 -9.47538e+04 Temperature Pressure (bar) Constr. rmsd 2.97878e+02 -5.49871e+01 1.98987e-04 DD step 5180999 load imb.: force 19.9% Step Time Lambda 5181000 103620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13591e+03 1.20639e+04 2.93113e+01 5.89172e+01 -9.17253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44996e+04 -1.52494e+04 -1.26186e+05 3.12836e+04 -9.49026e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 1.29042e+01 1.89421e-04 DD step 5181499 load imb.: force 18.7% Step Time Lambda 5181500 103630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03952e+03 1.23973e+04 3.68550e+01 7.17693e+01 -9.11129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49392e+04 -1.53613e+04 -1.25868e+05 3.10167e+04 -9.48513e+04 Temperature Pressure (bar) Constr. rmsd 2.96690e+02 1.91067e+00 1.90441e-04 DD step 5181999 load imb.: force 18.6% Step Time Lambda 5182000 103640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18510e+03 1.21669e+04 3.29896e+01 5.85408e+01 -9.13549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41101e+04 -1.52064e+04 -1.25228e+05 3.09812e+04 -9.42467e+04 Temperature Pressure (bar) Constr. rmsd 2.96350e+02 -6.04749e+01 1.94436e-04 DD step 5182499 load imb.: force 19.4% Step Time Lambda 5182500 103650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98805e+03 1.21271e+04 3.62347e+01 6.37818e+01 -9.11157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43733e+04 -1.51854e+04 -1.25459e+05 3.09447e+04 -9.45145e+04 Temperature Pressure (bar) Constr. rmsd 2.96001e+02 3.68062e+01 1.92048e-04 DD step 5182999 load imb.: force 16.8% Step Time Lambda 5183000 103660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00533e+03 1.21856e+04 3.83736e+01 7.23572e+01 -9.09393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47579e+04 -1.51462e+04 -1.25542e+05 3.18579e+04 -9.36838e+04 Temperature Pressure (bar) Constr. rmsd 3.04737e+02 -1.16850e+01 1.99749e-04 DD step 5183499 load imb.: force 18.1% Step Time Lambda 5183500 103670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15744e+03 1.21147e+04 2.40986e+01 4.92160e+01 -9.09920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49517e+04 -1.51747e+04 -1.25773e+05 3.12262e+04 -9.45468e+04 Temperature Pressure (bar) Constr. rmsd 2.98694e+02 5.55162e+01 1.91605e-04 DD step 5183999 load imb.: force 17.9% Step Time Lambda 5184000 103680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08873e+03 1.23305e+04 4.09489e+01 3.57186e+01 -9.08047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52183e+04 -1.52520e+04 -1.25779e+05 3.20509e+04 -9.37282e+04 Temperature Pressure (bar) Constr. rmsd 3.06582e+02 8.15464e+01 2.06742e-04 DD step 5184499 load imb.: force 18.7% Step Time Lambda 5184500 103690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08956e+03 1.21717e+04 2.34653e+01 7.53739e+01 -9.18520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49210e+04 -1.52257e+04 -1.26639e+05 3.14862e+04 -9.51525e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 -7.36915e+01 1.98065e-04 DD step 5184999 load imb.: force 19.1% Step Time Lambda 5185000 103700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95131e+03 1.23761e+04 3.22612e+01 8.16967e+01 -9.16971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52480e+04 -1.53290e+04 -1.26833e+05 3.12088e+04 -9.56240e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 5.57819e+01 1.95014e-04 DD step 5185499 load imb.: force 18.6% Step Time Lambda 5185500 103710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80234e+03 1.22127e+04 3.23990e+01 9.56901e+01 -9.07274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49715e+04 -1.52319e+04 -1.25788e+05 3.12542e+04 -9.45334e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 -2.23215e+01 1.96252e-04 DD step 5185999 load imb.: force 20.5% Step Time Lambda 5186000 103720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99940e+03 1.24290e+04 2.14339e+01 7.31054e+01 -9.10562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47678e+04 -1.53030e+04 -1.25604e+05 3.14997e+04 -9.41043e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 -1.10800e+01 1.92813e-04 DD step 5186499 load imb.: force 22.4% Step Time Lambda 5186500 103730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08238e+03 1.24376e+04 3.20156e+01 7.23044e+01 -9.10955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56837e+04 -1.54972e+04 -1.26652e+05 3.08770e+04 -9.57751e+04 Temperature Pressure (bar) Constr. rmsd 2.95353e+02 -1.18673e+01 1.84686e-04 DD step 5186999 load imb.: force 19.4% Step Time Lambda 5187000 103740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99346e+03 1.22640e+04 2.98928e+01 6.46665e+01 -9.16907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52920e+04 -1.53222e+04 -1.26953e+05 3.10787e+04 -9.58742e+04 Temperature Pressure (bar) Constr. rmsd 2.97283e+02 6.02991e+01 2.06413e-04 DD step 5187499 load imb.: force 20.1% Step Time Lambda 5187500 103750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08533e+03 1.24400e+04 2.43172e+01 6.13064e+01 -9.06193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47465e+04 -1.52625e+04 -1.25017e+05 3.19413e+04 -9.30760e+04 Temperature Pressure (bar) Constr. rmsd 3.05534e+02 -3.09242e+01 2.00962e-04 DD step 5187999 load imb.: force 21.7% Step Time Lambda 5188000 103760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07363e+03 1.22329e+04 2.21148e+01 6.66281e+01 -9.14470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47089e+04 -1.51810e+04 -1.25942e+05 3.14461e+04 -9.44955e+04 Temperature Pressure (bar) Constr. rmsd 3.00797e+02 5.91416e+01 1.92431e-04 DD step 5188499 load imb.: force 22.0% Step Time Lambda 5188500 103770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84500e+03 1.23565e+04 1.87032e+01 6.10172e+01 -9.09889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52920e+04 -1.52930e+04 -1.26293e+05 3.13294e+04 -9.49633e+04 Temperature Pressure (bar) Constr. rmsd 2.99681e+02 -2.13837e+01 2.04280e-04 DD step 5188999 load imb.: force 18.1% Step Time Lambda 5189000 103780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15523e+03 1.24068e+04 3.02241e+01 4.71050e+01 -9.09050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47852e+04 -1.52790e+04 -1.25330e+05 3.10985e+04 -9.42314e+04 Temperature Pressure (bar) Constr. rmsd 2.97472e+02 -5.97509e+01 1.98748e-04 DD step 5189499 load imb.: force 22.4% Step Time Lambda 5189500 103790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32424e+03 1.23436e+04 2.78787e+01 4.93979e+01 -9.08212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53776e+04 -1.54049e+04 -1.25859e+05 3.15242e+04 -9.43343e+04 Temperature Pressure (bar) Constr. rmsd 3.01544e+02 -1.19659e+01 2.02334e-04 DD step 5189999 load imb.: force 17.1% Step Time Lambda 5190000 103800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12412e+03 1.21044e+04 4.52220e+01 4.68357e+01 -9.06292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48728e+04 -1.51526e+04 -1.25334e+05 3.13244e+04 -9.40097e+04 Temperature Pressure (bar) Constr. rmsd 2.99633e+02 -6.66161e+01 1.89543e-04 DD step 5190499 load imb.: force 19.1% Step Time Lambda 5190500 103810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18446e+03 1.24176e+04 1.75992e+01 4.61960e+01 -9.12107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46407e+04 -1.53968e+04 -1.25582e+05 3.18835e+04 -9.36988e+04 Temperature Pressure (bar) Constr. rmsd 3.04981e+02 1.12595e+01 2.14510e-04 DD step 5190999 load imb.: force 22.6% Step Time Lambda 5191000 103820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98407e+03 1.22267e+04 2.63238e+01 5.02472e+01 -9.07630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48959e+04 -1.52599e+04 -1.25631e+05 3.11241e+04 -9.45074e+04 Temperature Pressure (bar) Constr. rmsd 2.97717e+02 -1.12234e+02 1.98284e-04 DD step 5191499 load imb.: force 18.6% Step Time Lambda 5191500 103830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07691e+03 1.25010e+04 3.82018e+01 6.03029e+01 -9.11405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46539e+04 -1.53116e+04 -1.25430e+05 3.14783e+04 -9.39514e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 -6.45416e+01 1.89298e-04 DD step 5191999 load imb.: force 23.7% Step Time Lambda 5192000 103840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75747e+03 1.22351e+04 1.25253e+01 7.23021e+01 -9.11733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40431e+04 -1.50252e+04 -1.25164e+05 3.13817e+04 -9.37825e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 -3.96418e+01 2.07235e-04 DD step 5192499 load imb.: force 21.9% Step Time Lambda 5192500 103850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96856e+03 1.21732e+04 3.24762e+01 5.55548e+01 -9.08108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49309e+04 -1.50857e+04 -1.25598e+05 3.12821e+04 -9.43155e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 -1.12835e+01 2.07502e-04 DD step 5192999 load imb.: force 20.2% Step Time Lambda 5193000 103860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11836e+03 1.22734e+04 3.02784e+01 7.41293e+01 -9.08413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47919e+04 -1.53210e+04 -1.25458e+05 3.12485e+04 -9.42094e+04 Temperature Pressure (bar) Constr. rmsd 2.98907e+02 3.99930e+01 2.01429e-04 DD step 5193499 load imb.: force 19.3% Step Time Lambda 5193500 103870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97015e+03 1.22467e+04 2.64945e+01 8.29217e+01 -9.09374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40829e+04 -1.52313e+04 -1.24925e+05 3.10508e+04 -9.38745e+04 Temperature Pressure (bar) Constr. rmsd 2.97016e+02 -2.88038e+01 1.85680e-04 DD step 5193999 load imb.: force 18.7% Step Time Lambda 5194000 103880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92362e+03 1.23572e+04 2.76294e+01 5.87816e+01 -9.12674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55691e+04 -1.51178e+04 -1.26587e+05 3.12946e+04 -9.52925e+04 Temperature Pressure (bar) Constr. rmsd 2.99348e+02 1.09652e+01 1.99539e-04 DD step 5194499 load imb.: force 18.1% Step Time Lambda 5194500 103890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03295e+03 1.22014e+04 3.62865e+01 7.23015e+01 -9.13548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47708e+04 -1.51037e+04 -1.25886e+05 3.16961e+04 -9.41903e+04 Temperature Pressure (bar) Constr. rmsd 3.03188e+02 3.11786e+01 1.92880e-04 DD step 5194999 load imb.: force 20.8% Step Time Lambda 5195000 103900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87575e+03 1.22303e+04 2.95238e+01 6.76540e+01 -9.08777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44920e+04 -1.51612e+04 -1.25328e+05 3.13741e+04 -9.39535e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 7.85220e+01 1.85790e-04 DD step 5195499 load imb.: force 16.4% Step Time Lambda 5195500 103910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05616e+03 1.23920e+04 3.40054e+01 7.74117e+01 -9.08761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47725e+04 -1.52968e+04 -1.25386e+05 3.16620e+04 -9.37239e+04 Temperature Pressure (bar) Constr. rmsd 3.02862e+02 -1.49622e+01 2.06102e-04 DD step 5195999 load imb.: force 16.8% Step Time Lambda 5196000 103920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01580e+03 1.20324e+04 4.02495e+01 4.12642e+01 -9.08731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41546e+04 -1.52204e+04 -1.25118e+05 3.14097e+04 -9.37087e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 -6.36228e+01 2.00519e-04 DD step 5196499 load imb.: force 19.2% Step Time Lambda 5196500 103930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15122e+03 1.22777e+04 2.90410e+01 6.25650e+01 -9.15417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50410e+04 -1.52240e+04 -1.26286e+05 3.12537e+04 -9.50325e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 2.85583e+01 1.85691e-04 DD step 5196999 load imb.: force 17.4% Step Time Lambda 5197000 103940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12402e+03 1.22258e+04 2.30933e+01 4.69336e+01 -9.13133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48513e+04 -1.53276e+04 -1.26072e+05 3.17326e+04 -9.43398e+04 Temperature Pressure (bar) Constr. rmsd 3.03538e+02 6.05790e+01 1.99702e-04 DD step 5197499 load imb.: force 17.8% Step Time Lambda 5197500 103950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25786e+03 1.23975e+04 2.89795e+01 7.39709e+01 -9.13455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45623e+04 -1.53416e+04 -1.25491e+05 3.15771e+04 -9.39140e+04 Temperature Pressure (bar) Constr. rmsd 3.02051e+02 -6.38949e+00 1.93268e-04 DD step 5197999 load imb.: force 20.0% Step Time Lambda 5198000 103960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31735e+03 1.22120e+04 1.53573e+01 7.67559e+01 -9.13218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44064e+04 -1.51413e+04 -1.25248e+05 3.16297e+04 -9.36183e+04 Temperature Pressure (bar) Constr. rmsd 3.02553e+02 -2.99581e+01 2.06304e-04 DD step 5198499 load imb.: force 20.8% Step Time Lambda 5198500 103970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24862e+03 1.23692e+04 4.17532e+01 7.71147e+01 -9.11134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46482e+04 -1.53230e+04 -1.25348e+05 3.10365e+04 -9.43114e+04 Temperature Pressure (bar) Constr. rmsd 2.96879e+02 -4.68660e+01 2.03845e-04 DD step 5198999 load imb.: force 20.6% Step Time Lambda 5199000 103980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22605e+03 1.24442e+04 3.73300e+01 5.00646e+01 -9.05985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54313e+04 -1.55456e+04 -1.25818e+05 3.15877e+04 -9.42301e+04 Temperature Pressure (bar) Constr. rmsd 3.02152e+02 -9.81481e+00 2.09718e-04 DD step 5199499 load imb.: force 19.2% Step Time Lambda 5199500 103990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06363e+03 1.22451e+04 2.98088e+01 5.68010e+01 -9.08866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47454e+04 -1.52329e+04 -1.25469e+05 3.15846e+04 -9.38849e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 3.93424e+01 2.02741e-04 DD step 5199999 load imb.: force 17.5% Step Time Lambda 5200000 104000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09605e+03 1.21397e+04 1.93919e+01 6.90318e+01 -9.09317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49072e+04 -1.51760e+04 -1.25691e+05 3.10835e+04 -9.46072e+04 Temperature Pressure (bar) Constr. rmsd 2.97329e+02 2.18572e+01 1.87751e-04 DD step 5200499 load imb.: force 17.6% Step Time Lambda 5200500 104010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14892e+03 1.22850e+04 2.72883e+01 7.44809e+01 -9.06414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55932e+04 -1.52884e+04 -1.25987e+05 3.14688e+04 -9.45185e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 5.40969e+01 1.99072e-04 DD step 5200999 load imb.: force 19.9% Step Time Lambda 5201000 104020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09043e+03 1.21586e+04 3.32461e+01 4.37160e+01 -9.13394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46119e+04 -1.52285e+04 -1.25854e+05 3.18676e+04 -9.39862e+04 Temperature Pressure (bar) Constr. rmsd 3.04830e+02 1.10481e+02 1.92891e-04 DD step 5201499 load imb.: force 19.5% Step Time Lambda 5201500 104030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99952e+03 1.20976e+04 3.22235e+01 5.31859e+01 -9.14158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43913e+04 -1.51130e+04 -1.25738e+05 3.15428e+04 -9.41948e+04 Temperature Pressure (bar) Constr. rmsd 3.01722e+02 5.65483e+01 2.01176e-04 DD step 5201999 load imb.: force 20.4% Step Time Lambda 5202000 104040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89918e+03 1.21439e+04 3.45151e+01 7.39384e+01 -9.06306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50049e+04 -1.52258e+04 -1.25710e+05 3.10430e+04 -9.46668e+04 Temperature Pressure (bar) Constr. rmsd 2.96942e+02 -6.13846e+01 1.90749e-04 DD step 5202499 load imb.: force 20.4% Step Time Lambda 5202500 104050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00094e+03 1.22626e+04 3.82802e+01 7.57579e+01 -9.10572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50081e+04 -1.51695e+04 -1.25857e+05 3.15807e+04 -9.42765e+04 Temperature Pressure (bar) Constr. rmsd 3.02085e+02 -6.42983e+01 1.98572e-04 DD step 5202999 load imb.: force 21.8% Step Time Lambda 5203000 104060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05422e+03 1.23841e+04 3.70202e+01 7.83225e+01 -9.07866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52773e+04 -1.53410e+04 -1.25851e+05 3.14467e+04 -9.44046e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 -2.84575e+01 1.93025e-04 DD step 5203499 load imb.: force 19.0% Step Time Lambda 5203500 104070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81185e+03 1.25189e+04 2.62779e+01 5.68586e+01 -9.06737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53906e+04 -1.52145e+04 -1.25865e+05 3.14728e+04 -9.43922e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 1.49546e+01 1.98385e-04 DD step 5203999 load imb.: force 19.0% Step Time Lambda 5204000 104080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89164e+03 1.24030e+04 3.37797e+01 3.98504e+01 -9.05168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52377e+04 -1.53157e+04 -1.25702e+05 3.10297e+04 -9.46723e+04 Temperature Pressure (bar) Constr. rmsd 2.96814e+02 -7.97683e+00 1.99387e-04 DD step 5204499 load imb.: force 22.5% Step Time Lambda 5204500 104090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98919e+03 1.22240e+04 3.20448e+01 5.16752e+01 -9.07088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44053e+04 -1.51821e+04 -1.24999e+05 3.15461e+04 -9.34532e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 5.68499e+01 1.98141e-04 DD step 5204999 load imb.: force 18.3% Step Time Lambda 5205000 104100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20491e+03 1.23962e+04 4.91702e+01 9.50918e+01 -9.10195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47851e+04 -1.53958e+04 -1.25455e+05 3.10882e+04 -9.43667e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 -3.56144e+01 1.92154e-04 DD step 5205499 load imb.: force 18.6% Step Time Lambda 5205500 104110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05414e+03 1.21480e+04 2.81124e+01 6.00282e+01 -9.11338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43556e+04 -1.51840e+04 -1.25383e+05 3.12534e+04 -9.41295e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 -4.06149e+01 1.88060e-04 DD step 5205999 load imb.: force 18.1% Step Time Lambda 5206000 104120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03588e+03 1.21537e+04 4.13462e+01 6.78006e+01 -9.09076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49182e+04 -1.52208e+04 -1.25748e+05 3.10283e+04 -9.47195e+04 Temperature Pressure (bar) Constr. rmsd 2.96801e+02 6.77104e+01 1.88507e-04 DD step 5206499 load imb.: force 16.8% Step Time Lambda 5206500 104130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13567e+03 1.22616e+04 3.26712e+01 5.57947e+01 -9.11328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49002e+04 -1.52863e+04 -1.25834e+05 3.17776e+04 -9.40560e+04 Temperature Pressure (bar) Constr. rmsd 3.03968e+02 2.71331e+01 1.93860e-04 DD step 5206999 load imb.: force 18.3% Step Time Lambda 5207000 104140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35031e+03 1.22705e+04 2.82642e+01 6.78075e+01 -9.11141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51157e+04 -1.53867e+04 -1.25900e+05 3.11579e+04 -9.47416e+04 Temperature Pressure (bar) Constr. rmsd 2.98041e+02 -1.54103e+01 2.03849e-04 DD step 5207499 load imb.: force 16.7% Step Time Lambda 5207500 104150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11736e+03 1.20725e+04 1.96094e+01 4.93024e+01 -9.12086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44647e+04 -1.52892e+04 -1.25704e+05 3.14481e+04 -9.42555e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 -1.03894e+02 1.93660e-04 DD step 5207999 load imb.: force 18.7% Step Time Lambda 5208000 104160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04378e+03 1.22639e+04 2.72612e+01 7.19234e+01 -9.13183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48707e+04 -1.52061e+04 -1.25988e+05 3.16617e+04 -9.43265e+04 Temperature Pressure (bar) Constr. rmsd 3.02860e+02 1.32789e+00 1.97465e-04 DD step 5208499 load imb.: force 18.4% Step Time Lambda 5208500 104170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98446e+03 1.21188e+04 3.37429e+01 8.85438e+01 -9.07994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46108e+04 -1.50754e+04 -1.25260e+05 3.10429e+04 -9.42172e+04 Temperature Pressure (bar) Constr. rmsd 2.96941e+02 1.01604e+02 1.94626e-04 DD step 5208999 load imb.: force 20.6% Step Time Lambda 5209000 104180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21719e+03 1.22796e+04 2.74447e+01 5.92572e+01 -9.12353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46126e+04 -1.52864e+04 -1.25551e+05 3.10494e+04 -9.45013e+04 Temperature Pressure (bar) Constr. rmsd 2.97003e+02 1.79877e+01 1.99985e-04 DD step 5209499 load imb.: force 20.8% Step Time Lambda 5209500 104190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92234e+03 1.22391e+04 3.13964e+01 6.18698e+01 -9.12766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39742e+04 -1.51295e+04 -1.25126e+05 3.12749e+04 -9.38508e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 9.77399e+00 2.10378e-04 DD step 5209999 load imb.: force 19.2% Step Time Lambda 5210000 104200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91240e+03 1.22462e+04 1.57896e+01 6.31045e+01 -9.11473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42006e+04 -1.51158e+04 -1.25226e+05 3.17150e+04 -9.35112e+04 Temperature Pressure (bar) Constr. rmsd 3.03369e+02 -7.40184e-01 2.01520e-04 DD step 5210499 load imb.: force 19.1% Step Time Lambda 5210500 104210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14501e+03 1.24009e+04 2.63367e+01 5.47581e+01 -9.08174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51417e+04 -1.52760e+04 -1.25608e+05 3.16359e+04 -9.39723e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 6.04948e+01 1.89694e-04 DD step 5210999 load imb.: force 18.5% Step Time Lambda 5211000 104220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04027e+03 1.23004e+04 2.11259e+01 4.89179e+01 -9.14592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47918e+04 -1.53107e+04 -1.26151e+05 3.14728e+04 -9.46783e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 1.13220e+01 1.89447e-04 DD step 5211499 load imb.: force 18.1% Step Time Lambda 5211500 104230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03519e+03 1.24421e+04 3.30429e+01 8.45795e+01 -9.15138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50055e+04 -1.53162e+04 -1.26241e+05 3.14311e+04 -9.48094e+04 Temperature Pressure (bar) Constr. rmsd 3.00654e+02 -5.05645e+01 1.91002e-04 DD step 5211999 load imb.: force 19.7% Step Time Lambda 5212000 104240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83088e+03 1.21646e+04 1.81384e+01 4.98608e+01 -9.12222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40128e+04 -1.50150e+04 -1.25187e+05 3.13888e+04 -9.37977e+04 Temperature Pressure (bar) Constr. rmsd 3.00250e+02 5.89219e+01 2.11873e-04 DD step 5212499 load imb.: force 19.9% Step Time Lambda 5212500 104250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06423e+03 1.21156e+04 2.55068e+01 5.81088e+01 -9.13138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50367e+04 -1.51897e+04 -1.26277e+05 3.11354e+04 -9.51414e+04 Temperature Pressure (bar) Constr. rmsd 2.97825e+02 4.65561e+01 1.90963e-04 DD step 5212999 load imb.: force 20.8% Step Time Lambda 5213000 104260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88131e+03 1.22566e+04 2.33574e+01 5.52624e+01 -9.13533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48400e+04 -1.51375e+04 -1.26114e+05 3.18885e+04 -9.42258e+04 Temperature Pressure (bar) Constr. rmsd 3.05029e+02 3.58736e+01 2.00991e-04 DD step 5213499 load imb.: force 20.2% Step Time Lambda 5213500 104270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04585e+03 1.20521e+04 2.74396e+01 7.82843e+01 -9.12653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39540e+04 -1.51406e+04 -1.25156e+05 3.18253e+04 -9.33311e+04 Temperature Pressure (bar) Constr. rmsd 3.04424e+02 1.75852e-01 2.04595e-04 DD step 5213999 load imb.: force 20.2% Step Time Lambda 5214000 104280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00270e+03 1.23120e+04 3.45946e+01 7.16411e+01 -9.16059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52631e+04 -1.52579e+04 -1.26706e+05 3.15924e+04 -9.51136e+04 Temperature Pressure (bar) Constr. rmsd 3.02197e+02 3.31541e+01 1.94431e-04 DD step 5214499 load imb.: force 21.4% Step Time Lambda 5214500 104290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07598e+03 1.22971e+04 4.02318e+01 6.38398e+01 -9.11874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43552e+04 -1.52331e+04 -1.25299e+05 3.12244e+04 -9.40742e+04 Temperature Pressure (bar) Constr. rmsd 2.98676e+02 1.11415e+02 1.91991e-04 DD step 5214999 load imb.: force 21.9% Step Time Lambda 5215000 104300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18242e+03 1.22910e+04 3.09456e+01 7.94048e+01 -9.12636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51838e+04 -1.52485e+04 -1.26112e+05 3.15827e+04 -9.45294e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 6.11064e+00 1.92265e-04 DD step 5215499 load imb.: force 21.3% Step Time Lambda 5215500 104310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09487e+03 1.21465e+04 2.38546e+01 6.58104e+01 -9.13577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47048e+04 -1.51339e+04 -1.25865e+05 3.11126e+04 -9.47528e+04 Temperature Pressure (bar) Constr. rmsd 2.97607e+02 1.82708e+01 1.85021e-04 DD step 5215999 load imb.: force 17.2% Step Time Lambda 5216000 104320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04742e+03 1.22800e+04 2.95901e+01 4.58142e+01 -9.09121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42407e+04 -1.51979e+04 -1.24948e+05 3.10448e+04 -9.39032e+04 Temperature Pressure (bar) Constr. rmsd 2.96958e+02 -8.64241e+01 1.86070e-04 DD step 5216499 load imb.: force 18.3% Step Time Lambda 5216500 104330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09992e+03 1.22633e+04 3.96482e+01 5.11234e+01 -9.10660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52223e+04 -1.51419e+04 -1.25976e+05 3.14875e+04 -9.44886e+04 Temperature Pressure (bar) Constr. rmsd 3.01193e+02 -7.29827e+01 1.96911e-04 DD step 5216999 load imb.: force 16.5% Step Time Lambda 5217000 104340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13101e+03 1.23841e+04 4.53467e+01 7.11316e+01 -9.08071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51363e+04 -1.53536e+04 -1.25665e+05 3.15753e+04 -9.40901e+04 Temperature Pressure (bar) Constr. rmsd 3.02033e+02 2.69680e+01 1.96410e-04 DD step 5217499 load imb.: force 18.2% Step Time Lambda 5217500 104350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90242e+03 1.23214e+04 3.10101e+01 6.56924e+01 -9.11594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49158e+04 -1.52352e+04 -1.25990e+05 3.11997e+04 -9.47901e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 4.25106e+01 2.06326e-04 DD step 5217999 load imb.: force 19.2% Step Time Lambda 5218000 104360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97334e+03 1.23289e+04 2.01935e+01 7.15396e+01 -9.11903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53572e+04 -1.53222e+04 -1.26476e+05 3.09323e+04 -9.55434e+04 Temperature Pressure (bar) Constr. rmsd 2.95883e+02 7.31585e+01 1.82612e-04 DD step 5218499 load imb.: force 17.9% Step Time Lambda 5218500 104370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34824e+03 1.22569e+04 3.42406e+01 5.17872e+01 -9.10428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52504e+04 -1.54302e+04 -1.26032e+05 3.13661e+04 -9.46660e+04 Temperature Pressure (bar) Constr. rmsd 3.00032e+02 2.68608e+01 1.96656e-04 DD step 5218999 load imb.: force 23.4% Step Time Lambda 5219000 104380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99858e+03 1.23733e+04 1.77275e+01 8.39099e+01 -9.14333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52544e+04 -1.53765e+04 -1.26591e+05 3.09954e+04 -9.55953e+04 Temperature Pressure (bar) Constr. rmsd 2.96486e+02 -2.97441e+01 2.05315e-04 DD step 5219499 load imb.: force 18.0% Step Time Lambda 5219500 104390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25498e+03 1.23033e+04 3.16580e+01 6.46599e+01 -9.16440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46738e+04 -1.53272e+04 -1.25990e+05 3.10128e+04 -9.49776e+04 Temperature Pressure (bar) Constr. rmsd 2.96652e+02 -6.36562e+01 2.01338e-04 DD step 5219999 load imb.: force 19.8% Step Time Lambda 5220000 104400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05151e+03 1.20117e+04 3.13447e+01 7.14671e+01 -9.13850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43557e+04 -1.51491e+04 -1.25724e+05 3.17182e+04 -9.40056e+04 Temperature Pressure (bar) Constr. rmsd 3.03400e+02 -1.61345e+01 2.04264e-04 DD step 5220499 load imb.: force 18.6% Step Time Lambda 5220500 104410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73915e+03 1.22491e+04 1.58438e+01 6.77799e+01 -9.06163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50243e+04 -1.51943e+04 -1.25763e+05 3.11632e+04 -9.45998e+04 Temperature Pressure (bar) Constr. rmsd 2.98091e+02 1.11084e+02 1.88221e-04 DD step 5220999 load imb.: force 18.8% Step Time Lambda 5221000 104420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08714e+03 1.23309e+04 2.81431e+01 6.14334e+01 -9.08812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51387e+04 -1.52134e+04 -1.25726e+05 3.13928e+04 -9.43329e+04 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 4.91219e+01 1.97016e-04 DD step 5221499 load imb.: force 18.6% Step Time Lambda 5221500 104430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97708e+03 1.22724e+04 3.79173e+01 5.72904e+01 -9.11871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47786e+04 -1.51770e+04 -1.25798e+05 3.07175e+04 -9.50804e+04 Temperature Pressure (bar) Constr. rmsd 2.93828e+02 3.26160e+01 1.92303e-04 DD step 5221999 load imb.: force 19.8% Step Time Lambda 5222000 104440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19623e+03 1.22809e+04 2.75931e+01 6.53042e+01 -9.10325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50351e+04 -1.52495e+04 -1.25747e+05 3.10209e+04 -9.47262e+04 Temperature Pressure (bar) Constr. rmsd 2.96730e+02 4.80020e+00 1.98565e-04 DD step 5222499 load imb.: force 17.2% Step Time Lambda 5222500 104450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11924e+03 1.22340e+04 3.16376e+01 5.14587e+01 -9.11641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48151e+04 -1.50672e+04 -1.25610e+05 3.15237e+04 -9.40864e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 3.68721e-01 1.94882e-04 DD step 5222999 load imb.: force 19.0% Step Time Lambda 5223000 104460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91055e+03 1.21846e+04 2.88036e+01 8.28145e+01 -9.11357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45312e+04 -1.51254e+04 -1.25586e+05 3.16743e+04 -9.39112e+04 Temperature Pressure (bar) Constr. rmsd 3.02980e+02 -6.49267e+01 1.93493e-04 DD step 5223499 load imb.: force 19.5% Step Time Lambda 5223500 104470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05139e+03 1.20962e+04 2.98550e+01 5.52553e+01 -9.05588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38436e+04 -1.51737e+04 -1.24343e+05 3.17216e+04 -9.26217e+04 Temperature Pressure (bar) Constr. rmsd 3.03432e+02 -5.65953e+01 1.91662e-04 DD step 5223999 load imb.: force 20.3% Step Time Lambda 5224000 104480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17053e+03 1.20047e+04 3.29036e+01 6.80057e+01 -9.10715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42648e+04 -1.51709e+04 -1.25231e+05 3.16063e+04 -9.36248e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 1.85359e+01 1.98556e-04 DD step 5224499 load imb.: force 22.7% Step Time Lambda 5224500 104490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23132e+03 1.20146e+04 3.15144e+01 7.34424e+01 -9.09886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44774e+04 -1.52059e+04 -1.25321e+05 3.19617e+04 -9.33593e+04 Temperature Pressure (bar) Constr. rmsd 3.05729e+02 1.59088e+00 2.09295e-04 DD step 5224999 load imb.: force 20.0% Step Time Lambda 5225000 104500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03585e+03 1.23329e+04 3.41240e+01 4.92780e+01 -9.14024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50666e+04 -1.52893e+04 -1.26306e+05 3.17866e+04 -9.45197e+04 Temperature Pressure (bar) Constr. rmsd 3.04054e+02 -3.35378e+01 1.93482e-04 DD step 5225499 load imb.: force 19.7% Step Time Lambda 5225500 104510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18058e+03 1.25200e+04 1.93338e+01 6.27834e+01 -9.09414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52419e+04 -1.54109e+04 -1.25811e+05 3.12606e+04 -9.45508e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 -3.30588e+01 1.97113e-04 DD step 5225999 load imb.: force 18.1% Step Time Lambda 5226000 104520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95332e+03 1.25278e+04 4.49214e+01 6.37154e+01 -9.06823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53416e+04 -1.54298e+04 -1.25864e+05 3.11942e+04 -9.46698e+04 Temperature Pressure (bar) Constr. rmsd 2.98388e+02 1.25091e+01 1.93647e-04 DD step 5226499 load imb.: force 17.7% Step Time Lambda 5226500 104530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16542e+03 1.23790e+04 2.33319e+01 6.10233e+01 -9.10857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49568e+04 -1.53280e+04 -1.25742e+05 3.09139e+04 -9.48278e+04 Temperature Pressure (bar) Constr. rmsd 2.95706e+02 8.28888e+01 2.05020e-04 DD step 5226999 load imb.: force 20.1% Step Time Lambda 5227000 104540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06745e+03 1.23492e+04 3.39570e+01 5.52653e+01 -9.13956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51584e+04 -1.53379e+04 -1.26386e+05 3.11939e+04 -9.51921e+04 Temperature Pressure (bar) Constr. rmsd 2.98385e+02 -4.94178e+01 1.87661e-04 DD step 5227499 load imb.: force 19.9% Step Time Lambda 5227500 104550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17765e+03 1.22672e+04 2.97242e+01 7.55866e+01 -9.08136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44503e+04 -1.52626e+04 -1.24976e+05 3.12893e+04 -9.36871e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 -5.64213e+01 1.96323e-04 DD step 5227999 load imb.: force 20.1% Step Time Lambda 5228000 104560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21577e+03 1.22911e+04 3.54405e+01 6.69083e+01 -9.11539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44138e+04 -1.52252e+04 -1.25184e+05 3.17290e+04 -9.34547e+04 Temperature Pressure (bar) Constr. rmsd 3.03503e+02 3.66219e+01 2.13325e-04 DD step 5228499 load imb.: force 19.4% Step Time Lambda 5228500 104570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00986e+03 1.23272e+04 3.98422e+01 5.28273e+01 -9.13081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45489e+04 -1.52751e+04 -1.25702e+05 3.15721e+04 -9.41303e+04 Temperature Pressure (bar) Constr. rmsd 3.02002e+02 -3.36776e+00 2.06903e-04 DD step 5228999 load imb.: force 18.9% Step Time Lambda 5229000 104580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12463e+03 1.23861e+04 4.77340e+01 8.54010e+01 -9.15780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48085e+04 -1.53030e+04 -1.26046e+05 3.17213e+04 -9.43243e+04 Temperature Pressure (bar) Constr. rmsd 3.03430e+02 3.20672e+01 2.09979e-04 DD step 5229499 load imb.: force 19.4% Step Time Lambda 5229500 104590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23888e+03 1.23209e+04 3.11648e+01 6.24807e+01 -9.14598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49763e+04 -1.52567e+04 -1.26039e+05 3.10533e+04 -9.49862e+04 Temperature Pressure (bar) Constr. rmsd 2.97040e+02 -5.77675e+01 1.90325e-04 DD step 5229999 load imb.: force 17.5% Step Time Lambda 5230000 104600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99110e+03 1.23260e+04 2.20536e+01 4.29879e+01 -9.10511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50573e+04 -1.53201e+04 -1.26046e+05 3.12589e+04 -9.47876e+04 Temperature Pressure (bar) Constr. rmsd 2.99006e+02 -6.81968e+00 2.02633e-04 DD step 5230499 load imb.: force 19.6% Step Time Lambda 5230500 104610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23797e+03 1.21863e+04 3.20494e+01 6.99323e+01 -9.10695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49875e+04 -1.52915e+04 -1.25822e+05 3.12587e+04 -9.45635e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 3.27784e+01 2.05567e-04 DD step 5230999 load imb.: force 17.9% Step Time Lambda 5231000 104620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28546e+03 1.23174e+04 3.85438e+01 6.76406e+01 -9.13819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47411e+04 -1.52382e+04 -1.25652e+05 3.13092e+04 -9.43431e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 -1.67752e+01 1.95366e-04 DD step 5231499 load imb.: force 22.0% Step Time Lambda 5231500 104630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18345e+03 1.22425e+04 4.05762e+01 6.03996e+01 -9.09372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45720e+04 -1.52365e+04 -1.25219e+05 3.16680e+04 -9.35508e+04 Temperature Pressure (bar) Constr. rmsd 3.02920e+02 -5.01155e+01 2.00386e-04 DD step 5231999 load imb.: force 17.2% Step Time Lambda 5232000 104640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09246e+03 1.23048e+04 2.49533e+01 6.83153e+01 -9.13653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41007e+04 -1.52010e+04 -1.25176e+05 3.16696e+04 -9.35067e+04 Temperature Pressure (bar) Constr. rmsd 3.02935e+02 -6.91120e+01 1.99895e-04 DD step 5232499 load imb.: force 21.7% Step Time Lambda 5232500 104650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13606e+03 1.20598e+04 5.52690e+01 8.43018e+01 -9.08660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47605e+04 -1.51445e+04 -1.25436e+05 3.13963e+04 -9.40394e+04 Temperature Pressure (bar) Constr. rmsd 3.00320e+02 7.53370e+01 1.97998e-04 DD step 5232999 load imb.: force 18.3% Step Time Lambda 5233000 104660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98706e+03 1.23049e+04 1.98514e+01 7.26263e+01 -9.11133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46904e+04 -1.53162e+04 -1.25736e+05 3.11060e+04 -9.46296e+04 Temperature Pressure (bar) Constr. rmsd 2.97544e+02 9.44412e+00 1.91136e-04 DD step 5233499 load imb.: force 19.0% Step Time Lambda 5233500 104670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19252e+03 1.22349e+04 3.28521e+01 7.20159e+01 -9.10964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48625e+04 -1.51945e+04 -1.25621e+05 3.16609e+04 -9.39601e+04 Temperature Pressure (bar) Constr. rmsd 3.02852e+02 7.45172e+01 2.00327e-04 DD step 5233999 load imb.: force 17.9% Step Time Lambda 5234000 104680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18339e+03 1.21964e+04 3.70974e+01 7.24048e+01 -9.05574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50519e+04 -1.53514e+04 -1.25471e+05 3.14588e+04 -9.40125e+04 Temperature Pressure (bar) Constr. rmsd 3.00919e+02 -1.67844e+01 1.98110e-04 DD step 5234499 load imb.: force 19.6% Step Time Lambda 5234500 104690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37392e+03 1.20677e+04 1.77854e+01 5.17164e+01 -9.15329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50476e+04 -1.52280e+04 -1.26297e+05 3.12997e+04 -9.49977e+04 Temperature Pressure (bar) Constr. rmsd 2.99397e+02 3.20531e+01 2.04236e-04 DD step 5234999 load imb.: force 18.0% Step Time Lambda 5235000 104700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16853e+03 1.22612e+04 2.57544e+01 5.46842e+01 -9.06663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46369e+04 -1.51857e+04 -1.24979e+05 3.09917e+04 -9.39872e+04 Temperature Pressure (bar) Constr. rmsd 2.96451e+02 -6.65122e+01 1.88040e-04 DD step 5235499 load imb.: force 19.5% Step Time Lambda 5235500 104710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20982e+03 1.20895e+04 2.48576e+01 7.16576e+01 -9.10440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48242e+04 -1.52481e+04 -1.25720e+05 3.16096e+04 -9.41109e+04 Temperature Pressure (bar) Constr. rmsd 3.02361e+02 7.21005e+01 2.05815e-04 DD step 5235999 load imb.: force 19.0% Step Time Lambda 5236000 104720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23823e+03 1.22156e+04 1.97307e+01 4.23669e+01 -9.13924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44772e+04 -1.53016e+04 -1.25655e+05 3.11896e+04 -9.44658e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 -1.33499e+02 2.02890e-04 DD step 5236499 load imb.: force 19.9% Step Time Lambda 5236500 104730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31268e+03 1.25292e+04 3.66614e+01 6.55900e+01 -9.13690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50806e+04 -1.54315e+04 -1.25937e+05 3.09155e+04 -9.50213e+04 Temperature Pressure (bar) Constr. rmsd 2.95722e+02 6.02611e+01 1.93833e-04 DD step 5236999 load imb.: force 18.3% Step Time Lambda 5237000 104740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15372e+03 1.24555e+04 3.05679e+01 6.32979e+01 -9.11872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54820e+04 -1.53232e+04 -1.26289e+05 3.10410e+04 -9.52484e+04 Temperature Pressure (bar) Constr. rmsd 2.96922e+02 -3.94029e+01 2.01277e-04 DD step 5237499 load imb.: force 21.7% Step Time Lambda 5237500 104750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10171e+03 1.22759e+04 4.16955e+01 7.15569e+01 -9.13903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41848e+04 -1.52077e+04 -1.25292e+05 3.12448e+04 -9.40471e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 -2.84806e+01 2.00270e-04 DD step 5237999 load imb.: force 20.3% Step Time Lambda 5238000 104760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25865e+03 1.24521e+04 2.12572e+01 6.01111e+01 -9.12430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53377e+04 -1.55678e+04 -1.26356e+05 3.14039e+04 -9.49524e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 6.10325e+01 2.01830e-04 DD step 5238499 load imb.: force 19.0% Step Time Lambda 5238500 104770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04784e+03 1.24401e+04 1.96419e+01 6.89919e+01 -9.10605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50866e+04 -1.54322e+04 -1.26003e+05 3.15045e+04 -9.44982e+04 Temperature Pressure (bar) Constr. rmsd 3.01356e+02 -9.67520e+01 1.87558e-04 DD step 5238999 load imb.: force 19.7% Step Time Lambda 5239000 104780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08851e+03 1.23735e+04 2.31020e+01 6.21911e+01 -9.12608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40831e+04 -1.52907e+04 -1.25087e+05 3.16505e+04 -9.34368e+04 Temperature Pressure (bar) Constr. rmsd 3.02752e+02 -2.16098e+01 1.97911e-04 DD step 5239499 load imb.: force 20.5% Step Time Lambda 5239500 104790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20599e+03 1.23542e+04 2.08231e+01 6.55477e+01 -9.13206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51168e+04 -1.52179e+04 -1.26009e+05 3.10247e+04 -9.49841e+04 Temperature Pressure (bar) Constr. rmsd 2.96766e+02 6.57143e+01 1.99921e-04 DD step 5239999 load imb.: force 17.6% Step Time Lambda 5240000 104800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18247e+03 1.22277e+04 3.41851e+01 5.07921e+01 -9.16406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42629e+04 -1.52249e+04 -1.25633e+05 3.14290e+04 -9.42042e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 -2.47014e+01 1.89606e-04 DD step 5240499 load imb.: force 18.2% Step Time Lambda 5240500 104810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11374e+03 1.25051e+04 4.13638e+01 5.30970e+01 -9.11827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52642e+04 -1.53991e+04 -1.26133e+05 3.10006e+04 -9.51322e+04 Temperature Pressure (bar) Constr. rmsd 2.96535e+02 -3.72152e+01 1.91990e-04 DD step 5240999 load imb.: force 20.4% Step Time Lambda 5241000 104820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16126e+03 1.21328e+04 2.14532e+01 5.11694e+01 -9.12940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51553e+04 -1.53485e+04 -1.26431e+05 3.13932e+04 -9.50380e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 1.51976e+01 1.97455e-04 DD step 5241499 load imb.: force 21.4% Step Time Lambda 5241500 104830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20815e+03 1.22958e+04 3.19701e+01 6.42440e+01 -9.12914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50791e+04 -1.52722e+04 -1.26042e+05 3.12208e+04 -9.48217e+04 Temperature Pressure (bar) Constr. rmsd 2.98642e+02 5.92234e+01 1.90332e-04 DD step 5241999 load imb.: force 20.9% Step Time Lambda 5242000 104840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99723e+03 1.22852e+04 5.74576e+01 7.71576e+01 -9.10393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49395e+04 -1.53349e+04 -1.25897e+05 3.14249e+04 -9.44718e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 3.88635e+01 2.11833e-04 DD step 5242499 load imb.: force 19.2% Step Time Lambda 5242500 104850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10355e+03 1.23558e+04 3.81817e+01 6.78031e+01 -9.13233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54056e+04 -1.54251e+04 -1.26589e+05 3.16006e+04 -9.49881e+04 Temperature Pressure (bar) Constr. rmsd 3.02275e+02 -6.43323e+01 1.94711e-04 DD step 5242999 load imb.: force 16.0% Step Time Lambda 5243000 104860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00054e+03 1.23286e+04 4.85364e+01 4.15446e+01 -9.12522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52106e+04 -1.52898e+04 -1.26333e+05 3.12798e+04 -9.50537e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 3.15516e+01 1.94671e-04 DD step 5243499 load imb.: force 18.6% Step Time Lambda 5243500 104870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16810e+03 1.24114e+04 5.28574e+01 6.18163e+01 -9.09061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56289e+04 -1.55088e+04 -1.26350e+05 3.13244e+04 -9.50253e+04 Temperature Pressure (bar) Constr. rmsd 2.99633e+02 6.19165e+01 1.94808e-04 DD step 5243999 load imb.: force 18.7% Step Time Lambda 5244000 104880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17919e+03 1.23153e+04 3.47138e+01 5.60285e+01 -9.08254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49117e+04 -1.52669e+04 -1.25419e+05 3.12178e+04 -9.42009e+04 Temperature Pressure (bar) Constr. rmsd 2.98614e+02 7.79892e+00 1.97387e-04 DD step 5244499 load imb.: force 18.9% Step Time Lambda 5244500 104890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06238e+03 1.18990e+04 3.30730e+01 5.32462e+01 -9.10330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44961e+04 -1.50712e+04 -1.25552e+05 3.11836e+04 -9.43689e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 3.72933e+01 1.95403e-04 DD step 5244999 load imb.: force 22.6% Step Time Lambda 5245000 104900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05711e+03 1.22762e+04 2.73512e+01 5.94364e+01 -9.11241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45883e+04 -1.52691e+04 -1.25561e+05 3.17111e+04 -9.38504e+04 Temperature Pressure (bar) Constr. rmsd 3.03332e+02 -1.74215e+02 1.95224e-04 DD step 5245499 load imb.: force 18.0% Step Time Lambda 5245500 104910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24377e+03 1.22583e+04 3.11529e+01 5.23863e+01 -9.13757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48225e+04 -1.53656e+04 -1.25978e+05 3.09301e+04 -9.50480e+04 Temperature Pressure (bar) Constr. rmsd 2.95862e+02 -1.04397e+02 2.02528e-04 DD step 5245999 load imb.: force 18.1% Step Time Lambda 5246000 104920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03016e+03 1.23012e+04 2.43026e+01 8.98632e+01 -9.11039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51436e+04 -1.53238e+04 -1.26126e+05 3.21577e+04 -9.39680e+04 Temperature Pressure (bar) Constr. rmsd 3.07604e+02 1.74584e+01 2.04323e-04 DD step 5246499 load imb.: force 17.9% Step Time Lambda 5246500 104930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28103e+03 1.21704e+04 2.43346e+01 6.16497e+01 -9.11761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45239e+04 -1.52757e+04 -1.25438e+05 3.10697e+04 -9.43687e+04 Temperature Pressure (bar) Constr. rmsd 2.97196e+02 -2.88643e+01 2.03394e-04 DD step 5246999 load imb.: force 19.5% Step Time Lambda 5247000 104940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13809e+03 1.20707e+04 3.70081e+01 6.96099e+01 -9.11620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44832e+04 -1.52749e+04 -1.25605e+05 3.13982e+04 -9.42065e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 -7.16759e+01 1.89091e-04 DD step 5247499 load imb.: force 17.4% Step Time Lambda 5247500 104950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07001e+03 1.22477e+04 2.81834e+01 4.51342e+01 -9.15025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47339e+04 -1.52904e+04 -1.26136e+05 3.15626e+04 -9.45732e+04 Temperature Pressure (bar) Constr. rmsd 3.01911e+02 -7.91857e+01 2.02187e-04 DD step 5247999 load imb.: force 20.2% Step Time Lambda 5248000 104960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94772e+03 1.22429e+04 4.25616e+01 4.21969e+01 -9.13360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45606e+04 -1.52662e+04 -1.25887e+05 3.13523e+04 -9.45352e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 -3.89230e+01 1.92653e-04 DD step 5248499 load imb.: force 20.0% Step Time Lambda 5248500 104970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25670e+03 1.22846e+04 2.21640e+01 5.35501e+01 -9.14519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48482e+04 -1.53168e+04 -1.26000e+05 3.15569e+04 -9.44430e+04 Temperature Pressure (bar) Constr. rmsd 3.01857e+02 6.02753e+01 2.01578e-04 DD step 5248999 load imb.: force 19.1% Step Time Lambda 5249000 104980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06166e+03 1.22953e+04 2.60428e+01 6.17555e+01 -9.13380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54038e+04 -1.52061e+04 -1.26503e+05 3.10879e+04 -9.54153e+04 Temperature Pressure (bar) Constr. rmsd 2.97371e+02 1.81990e+01 1.95944e-04 DD step 5249499 load imb.: force 22.3% Step Time Lambda 5249500 104990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95523e+03 1.23800e+04 3.62282e+01 7.26339e+01 -9.09638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51704e+04 -1.53153e+04 -1.26005e+05 3.13678e+04 -9.46376e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 7.32499e+01 2.01497e-04 DD step 5249999 load imb.: force 17.8% Step Time Lambda 5250000 105000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04568e+03 1.20813e+04 2.88345e+01 7.65814e+01 -9.16069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37345e+04 -1.51178e+04 -1.25227e+05 3.18757e+04 -9.33511e+04 Temperature Pressure (bar) Constr. rmsd 3.04907e+02 -3.41920e+01 1.97490e-04 DD step 5250499 load imb.: force 21.1% Step Time Lambda 5250500 105010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22059e+03 1.23896e+04 4.10039e+01 7.12780e+01 -9.10972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51502e+04 -1.53780e+04 -1.25903e+05 3.15509e+04 -9.43520e+04 Temperature Pressure (bar) Constr. rmsd 3.01800e+02 4.65866e+01 1.96356e-04 DD step 5250999 load imb.: force 24.1% Step Time Lambda 5251000 105020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91207e+03 1.22422e+04 2.87676e+01 7.19250e+01 -9.06152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48817e+04 -1.52197e+04 -1.25462e+05 3.15544e+04 -9.39072e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 3.56788e+01 1.96505e-04 DD step 5251499 load imb.: force 19.8% Step Time Lambda 5251500 105030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98966e+03 1.20798e+04 2.98785e+01 6.38909e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43388e+04 -1.50719e+04 -1.25404e+05 3.16778e+04 -9.37266e+04 Temperature Pressure (bar) Constr. rmsd 3.03014e+02 -1.01207e+02 2.06109e-04 DD step 5251999 load imb.: force 18.1% Step Time Lambda 5252000 105040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17419e+03 1.22429e+04 4.97248e+01 5.79584e+01 -9.10039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49137e+04 -1.52120e+04 -1.25605e+05 3.18433e+04 -9.37615e+04 Temperature Pressure (bar) Constr. rmsd 3.04597e+02 -1.84384e+01 1.88115e-04 DD step 5252499 load imb.: force 19.3% Step Time Lambda 5252500 105050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86355e+03 1.23788e+04 2.63532e+01 6.01925e+01 -9.13440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39709e+04 -1.52029e+04 -1.25189e+05 3.09359e+04 -9.42529e+04 Temperature Pressure (bar) Constr. rmsd 2.95917e+02 -1.40837e+01 2.01630e-04 DD step 5252999 load imb.: force 22.6% Step Time Lambda 5253000 105060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04445e+03 1.23028e+04 3.71143e+01 5.46906e+01 -9.12154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49079e+04 -1.52856e+04 -1.25970e+05 3.13161e+04 -9.46537e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 9.26985e+01 1.88563e-04 DD step 5253499 load imb.: force 21.3% Step Time Lambda 5253500 105070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92727e+03 1.21037e+04 2.32370e+01 6.03221e+01 -9.11039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48077e+04 -1.51637e+04 -1.25961e+05 3.11767e+04 -9.47841e+04 Temperature Pressure (bar) Constr. rmsd 2.98220e+02 3.22587e+01 1.88402e-04 DD step 5253999 load imb.: force 19.2% Step Time Lambda 5254000 105080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95668e+03 1.24669e+04 3.06647e+01 8.38033e+01 -9.08017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43667e+04 -1.53348e+04 -1.24965e+05 3.16314e+04 -9.33338e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 -7.03802e+01 2.16088e-04 DD step 5254499 load imb.: force 20.4% Step Time Lambda 5254500 105090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13429e+03 1.20595e+04 4.72729e+01 6.71203e+01 -9.11069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41361e+04 -1.52234e+04 -1.25158e+05 3.15083e+04 -9.36498e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 5.37410e+01 2.11521e-04 DD step 5254999 load imb.: force 19.5% Step Time Lambda 5255000 105100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01803e+03 1.23294e+04 3.85734e+01 5.13517e+01 -9.12905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55512e+04 -1.54099e+04 -1.26814e+05 3.17194e+04 -9.50949e+04 Temperature Pressure (bar) Constr. rmsd 3.03412e+02 -1.71427e+01 1.95591e-04 DD step 5255499 load imb.: force 20.1% Step Time Lambda 5255500 105110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09189e+03 1.20321e+04 2.56998e+01 4.66030e+01 -9.12858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51468e+04 -1.52376e+04 -1.26474e+05 3.15145e+04 -9.49594e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 6.11096e+01 1.92001e-04 DD step 5255999 load imb.: force 20.0% Step Time Lambda 5256000 105120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12317e+03 1.20582e+04 2.03508e+01 6.18365e+01 -9.12640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49102e+04 -1.53989e+04 -1.26310e+05 3.14025e+04 -9.49071e+04 Temperature Pressure (bar) Constr. rmsd 3.00380e+02 5.23459e+01 1.99027e-04 DD step 5256499 load imb.: force 17.8% Step Time Lambda 5256500 105130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86899e+03 1.21457e+04 2.79468e+01 6.19445e+01 -9.13443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49127e+04 -1.52075e+04 -1.26360e+05 3.14681e+04 -9.48919e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 -2.63636e+01 1.96914e-04 DD step 5256999 load imb.: force 19.0% Step Time Lambda 5257000 105140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95210e+03 1.23987e+04 2.65923e+01 6.06663e+01 -9.10039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48857e+04 -1.52556e+04 -1.25707e+05 3.08898e+04 -9.48174e+04 Temperature Pressure (bar) Constr. rmsd 2.95476e+02 -1.12751e+01 1.98176e-04 DD step 5257499 load imb.: force 19.9% Step Time Lambda 5257500 105150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18452e+03 1.21296e+04 4.51011e+01 7.12927e+01 -9.07975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52988e+04 -1.52295e+04 -1.25895e+05 3.12051e+04 -9.46902e+04 Temperature Pressure (bar) Constr. rmsd 2.98492e+02 -4.91271e+01 1.83913e-04 DD step 5257999 load imb.: force 20.2% Step Time Lambda 5258000 105160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11359e+03 1.22706e+04 2.55336e+01 6.15913e+01 -9.17387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50717e+04 -1.52056e+04 -1.26545e+05 3.10483e+04 -9.54964e+04 Temperature Pressure (bar) Constr. rmsd 2.96992e+02 -1.37897e+01 1.92336e-04 DD step 5258499 load imb.: force 20.3% Step Time Lambda 5258500 105170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10042e+03 1.22812e+04 3.65898e+01 6.14578e+01 -9.08682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48559e+04 -1.53665e+04 -1.25611e+05 3.12506e+04 -9.43604e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 -1.76170e+00 1.92974e-04 DD step 5258999 load imb.: force 22.6% Step Time Lambda 5259000 105180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14388e+03 1.21747e+04 3.44843e+01 4.52874e+01 -9.11478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45286e+04 -1.52512e+04 -1.25529e+05 3.15533e+04 -9.39759e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 3.41981e+01 1.88076e-04 DD step 5259499 load imb.: force 17.4% Step Time Lambda 5259500 105190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15019e+03 1.23377e+04 3.63314e+01 5.67255e+01 -9.13452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51513e+04 -1.54262e+04 -1.26342e+05 3.09981e+04 -9.53437e+04 Temperature Pressure (bar) Constr. rmsd 2.96512e+02 -9.06072e+01 1.99014e-04 DD step 5259999 load imb.: force 21.4% Step Time Lambda 5260000 105200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18259e+03 1.21744e+04 2.09067e+01 4.64910e+01 -9.09348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50780e+04 -1.52050e+04 -1.25793e+05 3.08860e+04 -9.49074e+04 Temperature Pressure (bar) Constr. rmsd 2.95439e+02 5.83837e+01 2.00212e-04 DD step 5260499 load imb.: force 17.1% Step Time Lambda 5260500 105210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08826e+03 1.21749e+04 4.25061e+01 7.73802e+01 -9.15749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45203e+04 -1.52704e+04 -1.25983e+05 3.16544e+04 -9.43281e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 -3.04471e+01 1.98864e-04 DD step 5260999 load imb.: force 21.5% Step Time Lambda 5261000 105220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87229e+03 1.21392e+04 1.65766e+01 6.02334e+01 -9.16120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45123e+04 -1.52023e+04 -1.26238e+05 3.12266e+04 -9.50118e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 -1.39875e+01 1.89544e-04 DD step 5261499 load imb.: force 20.7% Step Time Lambda 5261500 105230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98077e+03 1.20867e+04 3.07894e+01 6.26521e+01 -9.13918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.53182e+04 -1.26272e+05 3.09984e+04 -9.52741e+04 Temperature Pressure (bar) Constr. rmsd 2.96515e+02 -6.79088e+01 1.88590e-04 DD step 5261999 load imb.: force 17.6% Step Time Lambda 5262000 105240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07394e+03 1.23515e+04 4.27554e+01 7.60410e+01 -9.13174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48121e+04 -1.52305e+04 -1.25816e+05 3.17295e+04 -9.40863e+04 Temperature Pressure (bar) Constr. rmsd 3.03508e+02 -6.43632e+00 1.78266e-04 DD step 5262499 load imb.: force 17.0% Step Time Lambda 5262500 105250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19740e+03 1.22544e+04 2.33207e+01 7.06210e+01 -9.14118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50683e+04 -1.54209e+04 -1.26355e+05 3.16736e+04 -9.46817e+04 Temperature Pressure (bar) Constr. rmsd 3.02973e+02 4.31340e+01 2.02260e-04 DD step 5262999 load imb.: force 20.2% Step Time Lambda 5263000 105260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02181e+03 1.21387e+04 3.46510e+01 7.65792e+01 -9.18635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41351e+04 -1.52039e+04 -1.25931e+05 3.10970e+04 -9.48337e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 -2.84155e+01 1.92661e-04 DD step 5263499 load imb.: force 24.1% Step Time Lambda 5263500 105270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15885e+03 1.22249e+04 3.93135e+01 5.09879e+01 -9.13439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41944e+04 -1.52802e+04 -1.25344e+05 3.15532e+04 -9.37912e+04 Temperature Pressure (bar) Constr. rmsd 3.01822e+02 -1.03284e+02 2.09863e-04 DD step 5263999 load imb.: force 18.9% Step Time Lambda 5264000 105280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83135e+03 1.23262e+04 2.78028e+01 6.16593e+01 -9.07828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45358e+04 -1.51253e+04 -1.25197e+05 3.16505e+04 -9.35466e+04 Temperature Pressure (bar) Constr. rmsd 3.02752e+02 4.29951e+00 1.85543e-04 DD step 5264499 load imb.: force 17.6% Step Time Lambda 5264500 105290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07787e+03 1.23034e+04 2.55649e+01 4.47222e+01 -9.13383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46323e+04 -1.51703e+04 -1.25689e+05 3.12925e+04 -9.43969e+04 Temperature Pressure (bar) Constr. rmsd 2.99328e+02 -6.92523e+01 2.00121e-04 DD step 5264999 load imb.: force 16.4% Step Time Lambda 5265000 105300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95294e+03 1.23090e+04 3.37422e+01 4.98605e+01 -9.10700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46167e+04 -1.53498e+04 -1.25691e+05 3.16067e+04 -9.40842e+04 Temperature Pressure (bar) Constr. rmsd 3.02334e+02 7.74480e+00 1.90432e-04 DD step 5265499 load imb.: force 21.4% Step Time Lambda 5265500 105310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01452e+03 1.21471e+04 2.63337e+01 7.58975e+01 -9.13775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48417e+04 -1.52424e+04 -1.26198e+05 3.16991e+04 -9.44986e+04 Temperature Pressure (bar) Constr. rmsd 3.03217e+02 -1.99291e+01 2.00706e-04 DD step 5265999 load imb.: force 18.2% Step Time Lambda 5266000 105320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05381e+03 1.23165e+04 3.67130e+01 5.17053e+01 -9.11868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47191e+04 -1.52803e+04 -1.25727e+05 3.14995e+04 -9.42280e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 2.83544e+01 1.89187e-04 DD step 5266499 load imb.: force 20.6% Step Time Lambda 5266500 105330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01318e+03 1.23985e+04 2.34387e+01 7.09836e+01 -9.09832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48616e+04 -1.53418e+04 -1.25681e+05 3.14696e+04 -9.42110e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 7.36918e+00 1.82639e-04 DD step 5266999 load imb.: force 16.9% Step Time Lambda 5267000 105340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01764e+03 1.24229e+04 3.44225e+01 6.76966e+01 -9.06973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53252e+04 -1.52398e+04 -1.25720e+05 3.14298e+04 -9.42899e+04 Temperature Pressure (bar) Constr. rmsd 3.00641e+02 3.47058e+00 1.95506e-04 DD step 5267499 load imb.: force 22.7% Step Time Lambda 5267500 105350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19657e+03 1.21937e+04 2.79332e+01 4.65400e+01 -9.07017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47974e+04 -1.53353e+04 -1.25370e+05 3.11749e+04 -9.41947e+04 Temperature Pressure (bar) Constr. rmsd 2.98203e+02 9.56879e-02 2.02802e-04 DD step 5267999 load imb.: force 22.1% Step Time Lambda 5268000 105360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04388e+03 1.20930e+04 3.52404e+01 4.90107e+01 -9.13937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41180e+04 -1.51850e+04 -1.25476e+05 3.14560e+04 -9.40195e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 -5.03096e+01 2.10801e-04 DD step 5268499 load imb.: force 19.6% Step Time Lambda 5268500 105370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13285e+03 1.22938e+04 2.34477e+01 6.82005e+01 -9.14168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45035e+04 -1.52669e+04 -1.25669e+05 3.13436e+04 -9.43254e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 2.47148e+01 2.02668e-04 DD step 5268999 load imb.: force 20.1% Step Time Lambda 5269000 105380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14832e+03 1.22954e+04 2.94517e+01 6.98795e+01 -9.09814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48860e+04 -1.52653e+04 -1.25590e+05 3.12298e+04 -9.43599e+04 Temperature Pressure (bar) Constr. rmsd 2.98728e+02 -1.06291e+01 2.12654e-04 DD step 5269499 load imb.: force 18.1% Step Time Lambda 5269500 105390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02245e+03 1.21798e+04 4.24947e+01 6.31794e+01 -9.06975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47642e+04 -1.51850e+04 -1.25339e+05 3.11627e+04 -9.41761e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 -2.33226e+01 1.88213e-04 DD step 5269999 load imb.: force 17.7% Step Time Lambda 5270000 105400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12249e+03 1.21680e+04 2.02729e+01 4.43152e+01 -9.09864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50142e+04 -1.52222e+04 -1.25868e+05 3.12237e+04 -9.46439e+04 Temperature Pressure (bar) Constr. rmsd 2.98670e+02 -4.20679e+01 2.08516e-04 DD step 5270499 load imb.: force 19.8% Step Time Lambda 5270500 105410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97997e+03 1.23181e+04 2.41563e+01 4.87817e+01 -9.13454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48602e+04 -1.51881e+04 -1.26023e+05 3.13001e+04 -9.47226e+04 Temperature Pressure (bar) Constr. rmsd 2.99401e+02 -2.73563e-01 1.92070e-04 DD step 5270999 load imb.: force 21.7% Step Time Lambda 5271000 105420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06942e+03 1.22669e+04 4.01236e+01 7.40341e+01 -9.10394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43818e+04 -1.51422e+04 -1.25113e+05 3.14148e+04 -9.36981e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 4.55651e+01 1.90166e-04 DD step 5271499 load imb.: force 19.2% Step Time Lambda 5271500 105430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99100e+03 1.24504e+04 2.23930e+01 5.04760e+01 -9.02608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60669e+04 -1.53383e+04 -1.26152e+05 3.14265e+04 -9.47252e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 -1.44889e+01 1.89618e-04 DD step 5271999 load imb.: force 19.7% Step Time Lambda 5272000 105440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35730e+03 1.22700e+04 3.66672e+01 6.74070e+01 -9.11613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51109e+04 -1.53786e+04 -1.25919e+05 3.12238e+04 -9.46957e+04 Temperature Pressure (bar) Constr. rmsd 2.98671e+02 -6.56470e+01 1.91228e-04 DD step 5272499 load imb.: force 19.2% Step Time Lambda 5272500 105450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10415e+03 1.23092e+04 2.47587e+01 6.25034e+01 -9.15283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48544e+04 -1.52456e+04 -1.26128e+05 3.10117e+04 -9.51161e+04 Temperature Pressure (bar) Constr. rmsd 2.96642e+02 -3.45938e+01 1.94382e-04 DD step 5272999 load imb.: force 21.2% Step Time Lambda 5273000 105460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18887e+03 1.21908e+04 3.09761e+01 7.50743e+01 -9.15393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47598e+04 -1.52814e+04 -1.26095e+05 3.12037e+04 -9.48911e+04 Temperature Pressure (bar) Constr. rmsd 2.98478e+02 -6.58608e+01 1.99216e-04 DD step 5273499 load imb.: force 20.1% Step Time Lambda 5273500 105470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22622e+03 1.21766e+04 2.51848e+01 6.69589e+01 -9.12084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49869e+04 -1.52776e+04 -1.25978e+05 3.11075e+04 -9.48704e+04 Temperature Pressure (bar) Constr. rmsd 2.97558e+02 2.09676e+01 2.07878e-04 DD step 5273999 load imb.: force 20.9% Step Time Lambda 5274000 105480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98972e+03 1.22054e+04 2.84708e+01 4.43951e+01 -9.17706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44954e+04 -1.51194e+04 -1.26117e+05 3.14758e+04 -9.46417e+04 Temperature Pressure (bar) Constr. rmsd 3.01081e+02 -4.61698e+01 1.90150e-04 DD step 5274499 load imb.: force 21.9% Step Time Lambda 5274500 105490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02309e+03 1.21721e+04 3.79740e+01 7.34997e+01 -9.13696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47218e+04 -1.50990e+04 -1.25884e+05 3.11239e+04 -9.47598e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 3.42612e+01 1.99910e-04 DD step 5274999 load imb.: force 21.1% Step Time Lambda 5275000 105500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08417e+03 1.21944e+04 2.39643e+01 5.33631e+01 -9.13885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49265e+04 -1.51835e+04 -1.26142e+05 3.13905e+04 -9.47520e+04 Temperature Pressure (bar) Constr. rmsd 3.00265e+02 -4.78612e+01 2.12320e-04 DD step 5275499 load imb.: force 21.4% Step Time Lambda 5275500 105510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87665e+03 1.23368e+04 3.09887e+01 7.92700e+01 -9.10520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47584e+04 -1.52038e+04 -1.25691e+05 3.16100e+04 -9.40805e+04 Temperature Pressure (bar) Constr. rmsd 3.02365e+02 -3.83730e+01 1.99237e-04 DD step 5275999 load imb.: force 19.2% Step Time Lambda 5276000 105520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88049e+03 1.20990e+04 3.22136e+01 6.50402e+01 -9.11623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46919e+04 -1.50533e+04 -1.25831e+05 3.18002e+04 -9.40306e+04 Temperature Pressure (bar) Constr. rmsd 3.04184e+02 -1.72044e+01 1.94563e-04 DD step 5276499 load imb.: force 22.9% Step Time Lambda 5276500 105530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87136e+03 1.21959e+04 3.46529e+01 7.22507e+01 -9.15340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49074e+04 -1.51749e+04 -1.26442e+05 3.17571e+04 -9.46850e+04 Temperature Pressure (bar) Constr. rmsd 3.03772e+02 5.60258e+01 1.91676e-04 DD step 5276999 load imb.: force 22.8% Step Time Lambda 5277000 105540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10093e+03 1.22395e+04 2.99173e+01 5.16575e+01 -9.08727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45285e+04 -1.52583e+04 -1.25237e+05 3.15987e+04 -9.36388e+04 Temperature Pressure (bar) Constr. rmsd 3.02257e+02 2.58143e+01 2.08496e-04 DD step 5277499 load imb.: force 21.2% Step Time Lambda 5277500 105550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17827e+03 1.21235e+04 3.59689e+01 7.32770e+01 -9.10169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48846e+04 -1.52291e+04 -1.25719e+05 3.09562e+04 -9.47632e+04 Temperature Pressure (bar) Constr. rmsd 2.96112e+02 -2.65659e+01 1.94888e-04 DD step 5277999 load imb.: force 19.1% Step Time Lambda 5278000 105560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10947e+03 1.23493e+04 3.61536e+01 6.83405e+01 -9.10704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53917e+04 -1.53437e+04 -1.26243e+05 3.18126e+04 -9.44299e+04 Temperature Pressure (bar) Constr. rmsd 3.04304e+02 1.00430e+02 2.25024e-04 DD step 5278499 load imb.: force 20.4% Step Time Lambda 5278500 105570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01911e+03 1.24883e+04 3.35713e+01 4.04605e+01 -9.07883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50099e+04 -1.53567e+04 -1.25574e+05 3.18151e+04 -9.37584e+04 Temperature Pressure (bar) Constr. rmsd 3.04327e+02 8.19238e+00 2.09251e-04 DD step 5278999 load imb.: force 18.0% Step Time Lambda 5279000 105580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00552e+03 1.21319e+04 3.31472e+01 6.11572e+01 -9.15540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41391e+04 -1.49847e+04 -1.25446e+05 3.16768e+04 -9.37692e+04 Temperature Pressure (bar) Constr. rmsd 3.03004e+02 -1.21247e+02 2.03745e-04 DD step 5279499 load imb.: force 18.1% Step Time Lambda 5279500 105590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08404e+03 1.24370e+04 2.11874e+01 6.11607e+01 -9.15941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50398e+04 -1.52967e+04 -1.26327e+05 3.14059e+04 -9.49212e+04 Temperature Pressure (bar) Constr. rmsd 3.00413e+02 -6.94983e+01 1.94192e-04 DD step 5279999 load imb.: force 18.9% Step Time Lambda 5280000 105600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01060e+03 1.23827e+04 2.05260e+01 4.29854e+01 -9.09349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51020e+04 -1.53107e+04 -1.25891e+05 3.11661e+04 -9.47246e+04 Temperature Pressure (bar) Constr. rmsd 2.98119e+02 -3.61067e+01 1.90291e-04 DD step 5280499 load imb.: force 18.5% Step Time Lambda 5280500 105610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10731e+03 1.23346e+04 1.95051e+01 8.23528e+01 -9.15357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44655e+04 -1.53750e+04 -1.25832e+05 3.15059e+04 -9.43266e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 6.99454e+01 2.02685e-04 DD step 5280999 load imb.: force 20.2% Step Time Lambda 5281000 105620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98674e+03 1.22009e+04 1.96332e+01 7.31049e+01 -9.14180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43406e+04 -1.51331e+04 -1.25611e+05 3.15610e+04 -9.40503e+04 Temperature Pressure (bar) Constr. rmsd 3.01897e+02 1.07131e+00 1.99025e-04 DD step 5281499 load imb.: force 20.4% Step Time Lambda 5281500 105630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02603e+03 1.25958e+04 3.13505e+01 3.87336e+01 -9.07152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51496e+04 -1.53798e+04 -1.25553e+05 3.10493e+04 -9.45034e+04 Temperature Pressure (bar) Constr. rmsd 2.97002e+02 -3.58549e+01 1.99780e-04 DD step 5281999 load imb.: force 18.2% Step Time Lambda 5282000 105640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02849e+03 1.23712e+04 2.96388e+01 6.38672e+01 -9.09225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51219e+04 -1.52326e+04 -1.25784e+05 3.15794e+04 -9.42045e+04 Temperature Pressure (bar) Constr. rmsd 3.02072e+02 -2.93103e+01 1.94373e-04 DD step 5282499 load imb.: force 19.9% Step Time Lambda 5282500 105650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17210e+03 1.21871e+04 2.99043e+01 4.20039e+01 -9.07167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45542e+04 -1.52771e+04 -1.25117e+05 3.12318e+04 -9.38850e+04 Temperature Pressure (bar) Constr. rmsd 2.98748e+02 2.52712e+01 1.87278e-04 DD step 5282999 load imb.: force 19.2% Step Time Lambda 5283000 105660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31546e+03 1.22240e+04 1.56608e+01 9.27712e+01 -9.09373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48639e+04 -1.53592e+04 -1.25512e+05 3.16839e+04 -9.38285e+04 Temperature Pressure (bar) Constr. rmsd 3.03072e+02 1.92443e+01 2.06770e-04 DD step 5283499 load imb.: force 20.7% Step Time Lambda 5283500 105670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09299e+03 1.23964e+04 2.00338e+01 4.07022e+01 -9.08831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51856e+04 -1.52257e+04 -1.25744e+05 3.17742e+04 -9.39701e+04 Temperature Pressure (bar) Constr. rmsd 3.03936e+02 9.74718e+00 1.94424e-04 DD step 5283999 load imb.: force 22.6% Step Time Lambda 5284000 105680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94869e+03 1.21577e+04 3.49983e+01 7.73732e+01 -9.06764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45858e+04 -1.52200e+04 -1.25263e+05 3.09148e+04 -9.43486e+04 Temperature Pressure (bar) Constr. rmsd 2.95715e+02 -5.79234e+01 1.93958e-04 DD step 5284499 load imb.: force 19.2% Step Time Lambda 5284500 105690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23222e+03 1.21103e+04 2.98210e+01 6.95111e+01 -9.04081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49006e+04 -1.51500e+04 -1.25017e+05 3.19642e+04 -9.30527e+04 Temperature Pressure (bar) Constr. rmsd 3.05753e+02 2.03134e+01 2.06768e-04 DD step 5284999 load imb.: force 18.4% Step Time Lambda 5285000 105700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10527e+03 1.23797e+04 3.29107e+01 5.09620e+01 -9.10927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52934e+04 -1.53061e+04 -1.26123e+05 3.08725e+04 -9.52509e+04 Temperature Pressure (bar) Constr. rmsd 2.95311e+02 -2.47931e+00 1.95406e-04 DD step 5285499 load imb.: force 19.0% Step Time Lambda 5285500 105710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10846e+03 1.22888e+04 2.27959e+01 8.60286e+01 -9.14136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52525e+04 -1.52789e+04 -1.26439e+05 3.13919e+04 -9.50471e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 8.91887e+01 1.98499e-04 DD step 5285999 load imb.: force 22.2% Step Time Lambda 5286000 105720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11727e+03 1.21678e+04 2.53459e+01 5.80680e+01 -9.11734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47668e+04 -1.52976e+04 -1.25869e+05 3.11676e+04 -9.47017e+04 Temperature Pressure (bar) Constr. rmsd 2.98134e+02 -6.30320e+01 1.95816e-04 DD step 5286499 load imb.: force 18.0% Step Time Lambda 5286500 105730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99075e+03 1.23269e+04 4.38096e+01 6.72850e+01 -9.13260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42562e+04 -1.51486e+04 -1.25302e+05 3.11894e+04 -9.41126e+04 Temperature Pressure (bar) Constr. rmsd 2.98342e+02 1.09371e+02 1.88389e-04 DD step 5286999 load imb.: force 20.5% Step Time Lambda 5287000 105740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07127e+03 1.23735e+04 2.75190e+01 6.64589e+01 -9.11589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44692e+04 -1.53175e+04 -1.25407e+05 3.11782e+04 -9.42286e+04 Temperature Pressure (bar) Constr. rmsd 2.98234e+02 -1.78447e+01 1.97443e-04 DD step 5287499 load imb.: force 21.4% Step Time Lambda 5287500 105750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88545e+03 1.22773e+04 2.78034e+01 7.07360e+01 -9.09870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43622e+04 -1.51376e+04 -1.25226e+05 3.16501e+04 -9.35755e+04 Temperature Pressure (bar) Constr. rmsd 3.02748e+02 -3.89942e+01 1.87146e-04 DD step 5287999 load imb.: force 21.0% Step Time Lambda 5288000 105760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14257e+03 1.20794e+04 3.37120e+01 5.61584e+01 -9.10138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48099e+04 -1.52566e+04 -1.25768e+05 3.16157e+04 -9.41527e+04 Temperature Pressure (bar) Constr. rmsd 3.02419e+02 4.63083e+01 1.99843e-04 DD step 5288499 load imb.: force 18.1% Step Time Lambda 5288500 105770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93141e+03 1.23060e+04 3.47110e+01 6.50153e+01 -9.08256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52243e+04 -1.52295e+04 -1.25942e+05 3.11131e+04 -9.48291e+04 Temperature Pressure (bar) Constr. rmsd 2.97612e+02 1.93539e+01 1.94923e-04 DD step 5288999 load imb.: force 20.2% Step Time Lambda 5289000 105780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12541e+03 1.20747e+04 2.19494e+01 5.37077e+01 -9.13072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40566e+04 -1.50760e+04 -1.25164e+05 3.07480e+04 -9.44160e+04 Temperature Pressure (bar) Constr. rmsd 2.94120e+02 -4.14059e+01 1.87237e-04 DD step 5289499 load imb.: force 21.1% Step Time Lambda 5289500 105790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11843e+03 1.22332e+04 3.38329e+01 4.89545e+01 -9.10416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50390e+04 -1.52202e+04 -1.25866e+05 3.12500e+04 -9.46164e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 5.10840e+01 1.94575e-04 DD step 5289999 load imb.: force 22.1% Step Time Lambda 5290000 105800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89260e+03 1.22409e+04 4.58283e+01 4.44637e+01 -9.11878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49068e+04 -1.52247e+04 -1.26096e+05 3.13205e+04 -9.47751e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 4.22388e+01 1.91590e-04 DD step 5290499 load imb.: force 21.9% Step Time Lambda 5290500 105810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99251e+03 1.22580e+04 3.81075e+01 7.65928e+01 -9.08330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45179e+04 -1.51349e+04 -1.25121e+05 3.14168e+04 -9.37037e+04 Temperature Pressure (bar) Constr. rmsd 3.00517e+02 -8.00779e+01 1.95736e-04 DD step 5290999 load imb.: force 16.6% Step Time Lambda 5291000 105820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78863e+03 1.21280e+04 1.74485e+01 5.31474e+01 -9.14081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47753e+04 -1.51507e+04 -1.26347e+05 3.13096e+04 -9.50372e+04 Temperature Pressure (bar) Constr. rmsd 2.99491e+02 1.37835e+01 1.96188e-04 DD step 5291499 load imb.: force 24.2% Step Time Lambda 5291500 105830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88631e+03 1.23377e+04 3.62175e+01 4.28264e+01 -9.09317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49788e+04 -1.52375e+04 -1.25845e+05 3.13330e+04 -9.45120e+04 Temperature Pressure (bar) Constr. rmsd 2.99715e+02 -2.64642e+01 1.95899e-04 DD step 5291999 load imb.: force 22.7% Step Time Lambda 5292000 105840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98886e+03 1.23693e+04 2.86477e+01 7.84782e+01 -9.11352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47754e+04 -1.52988e+04 -1.25744e+05 3.13485e+04 -9.43955e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 -2.11611e+01 1.97048e-04 DD step 5292499 load imb.: force 20.6% Step Time Lambda 5292500 105850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09257e+03 1.23226e+04 2.75745e+01 7.13978e+01 -9.09378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46067e+04 -1.51637e+04 -1.25194e+05 3.13790e+04 -9.38151e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 -4.54233e+01 1.94269e-04 DD step 5292999 load imb.: force 18.9% Step Time Lambda 5293000 105860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16004e+03 1.25707e+04 1.85777e+01 6.05436e+01 -9.06924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60524e+04 -1.55476e+04 -1.26483e+05 3.20477e+04 -9.44349e+04 Temperature Pressure (bar) Constr. rmsd 3.06552e+02 -4.31575e+01 2.09648e-04 DD step 5293499 load imb.: force 22.0% Step Time Lambda 5293500 105870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99550e+03 1.21185e+04 3.27650e+01 5.71138e+01 -9.12303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49149e+04 -1.52103e+04 -1.26152e+05 3.14342e+04 -9.47174e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 -1.08178e+01 1.89009e-04 DD step 5293999 load imb.: force 17.5% Step Time Lambda 5294000 105880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22072e+03 1.21875e+04 2.61990e+01 4.10960e+01 -9.08880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44833e+04 -1.52173e+04 -1.25113e+05 3.13733e+04 -9.37398e+04 Temperature Pressure (bar) Constr. rmsd 3.00101e+02 -9.96294e-01 2.02469e-04 DD step 5294499 load imb.: force 21.0% Step Time Lambda 5294500 105890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94883e+03 1.21067e+04 2.50629e+01 5.90901e+01 -9.08398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44420e+04 -1.52168e+04 -1.25359e+05 3.13822e+04 -9.39767e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 1.11983e+01 1.94963e-04 DD step 5294999 load imb.: force 17.5% Step Time Lambda 5295000 105900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16649e+03 1.20074e+04 4.79173e+01 6.98032e+01 -9.13791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43703e+04 -1.50887e+04 -1.25547e+05 3.08058e+04 -9.47408e+04 Temperature Pressure (bar) Constr. rmsd 2.94673e+02 5.62818e+01 1.85998e-04 DD step 5295499 load imb.: force 20.7% Step Time Lambda 5295500 105910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07642e+03 1.20526e+04 4.30121e+01 6.89631e+01 -9.09807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45883e+04 -1.52634e+04 -1.25591e+05 3.13411e+04 -9.42503e+04 Temperature Pressure (bar) Constr. rmsd 2.99793e+02 4.65521e+01 1.94140e-04 DD step 5295999 load imb.: force 20.1% Step Time Lambda 5296000 105920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02806e+03 1.17725e+04 4.26101e+01 5.54277e+01 -9.09060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42149e+04 -1.49689e+04 -1.25191e+05 3.14934e+04 -9.36979e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 7.66098e+01 2.00692e-04 DD step 5296499 load imb.: force 20.3% Step Time Lambda 5296500 105930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20865e+03 1.21035e+04 2.72274e+01 4.88918e+01 -9.10128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43112e+04 -1.53743e+04 -1.25310e+05 3.14258e+04 -9.38843e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 -1.03598e+01 1.99948e-04 DD step 5296999 load imb.: force 18.1% Step Time Lambda 5297000 105940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12123e+03 1.22775e+04 3.47700e+01 7.67013e+01 -9.10545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51602e+04 -1.52183e+04 -1.25923e+05 3.16319e+04 -9.42909e+04 Temperature Pressure (bar) Constr. rmsd 3.02575e+02 -3.82345e+01 1.94365e-04 DD step 5297499 load imb.: force 21.5% Step Time Lambda 5297500 105950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08110e+03 1.22714e+04 2.23385e+01 8.40537e+01 -9.13206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50436e+04 -1.52233e+04 -1.26129e+05 3.18364e+04 -9.42921e+04 Temperature Pressure (bar) Constr. rmsd 3.04531e+02 -4.51781e+01 2.02187e-04 DD step 5297999 load imb.: force 20.5% Step Time Lambda 5298000 105960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09350e+03 1.20812e+04 1.95135e+01 5.94880e+01 -9.11339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46648e+04 -1.53053e+04 -1.25850e+05 3.07624e+04 -9.50879e+04 Temperature Pressure (bar) Constr. rmsd 2.94257e+02 -2.75038e+01 1.92529e-04 DD step 5298499 load imb.: force 18.0% Step Time Lambda 5298500 105970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09527e+03 1.22380e+04 3.75923e+01 6.59315e+01 -9.11241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52285e+04 -1.52220e+04 -1.26138e+05 3.11036e+04 -9.50342e+04 Temperature Pressure (bar) Constr. rmsd 2.97521e+02 -3.18719e+01 1.96709e-04 DD step 5298999 load imb.: force 18.0% Step Time Lambda 5299000 105980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13576e+03 1.23137e+04 3.78487e+01 5.52079e+01 -9.10661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46273e+04 -1.52836e+04 -1.25434e+05 3.13214e+04 -9.41130e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 1.34780e+01 2.04682e-04 DD step 5299499 load imb.: force 17.5% Step Time Lambda 5299500 105990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97585e+03 1.25333e+04 4.32957e+01 7.56156e+01 -9.08988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56914e+04 -1.54313e+04 -1.26393e+05 3.17421e+04 -9.46514e+04 Temperature Pressure (bar) Constr. rmsd 3.03628e+02 5.59923e+01 2.05401e-04 DD step 5299999 load imb.: force 21.2% Step Time Lambda 5300000 106000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06943e+03 1.23105e+04 3.51326e+01 6.10862e+01 -9.07019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51297e+04 -1.52118e+04 -1.25567e+05 3.14281e+04 -9.41392e+04 Temperature Pressure (bar) Constr. rmsd 3.00625e+02 6.51245e+01 1.97258e-04 DD step 5300499 load imb.: force 20.3% Step Time Lambda 5300500 106010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97515e+03 1.24715e+04 3.63887e+01 6.95455e+01 -9.07937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57172e+04 -1.53228e+04 -1.26281e+05 3.14028e+04 -9.48783e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 8.03472e+00 1.93461e-04 DD step 5300999 load imb.: force 20.6% Step Time Lambda 5301000 106020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01601e+03 1.22342e+04 4.44012e+01 6.17302e+01 -9.04195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47747e+04 -1.52716e+04 -1.25110e+05 3.12923e+04 -9.38172e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 3.38880e+01 1.97283e-04 DD step 5301499 load imb.: force 20.7% Step Time Lambda 5301500 106030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10977e+03 1.21556e+04 4.10455e+01 4.83679e+01 -9.07087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45791e+04 -1.51387e+04 -1.25072e+05 3.14009e+04 -9.36708e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 -1.43846e+01 1.89322e-04 DD step 5301999 load imb.: force 19.5% Step Time Lambda 5302000 106040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84451e+03 1.24045e+04 4.02920e+01 6.91740e+01 -9.09960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51704e+04 -1.53236e+04 -1.26132e+05 3.18309e+04 -9.43006e+04 Temperature Pressure (bar) Constr. rmsd 3.04478e+02 1.83373e+01 2.02322e-04 DD step 5302499 load imb.: force 21.2% Step Time Lambda 5302500 106050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85633e+03 1.22597e+04 4.32713e+01 6.16055e+01 -9.10134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48293e+04 -1.51144e+04 -1.25736e+05 3.12103e+04 -9.45259e+04 Temperature Pressure (bar) Constr. rmsd 2.98542e+02 7.27017e+00 1.95860e-04 DD step 5302999 load imb.: force 20.4% Step Time Lambda 5303000 106060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00204e+03 1.22439e+04 3.61221e+01 6.31427e+01 -9.09855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49235e+04 -1.53292e+04 -1.25893e+05 3.15036e+04 -9.43894e+04 Temperature Pressure (bar) Constr. rmsd 3.01348e+02 1.67459e+01 1.93968e-04 DD step 5303499 load imb.: force 19.7% Step Time Lambda 5303500 106070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04838e+03 1.20863e+04 4.42621e+01 7.56726e+01 -9.11076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42785e+04 -1.52182e+04 -1.25350e+05 3.15191e+04 -9.38305e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 -4.88087e+00 1.96313e-04 DD step 5303999 load imb.: force 20.6% Step Time Lambda 5304000 106080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19281e+03 1.23309e+04 3.34182e+01 4.85058e+01 -9.14601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54045e+04 -1.53323e+04 -1.26591e+05 3.17124e+04 -9.48789e+04 Temperature Pressure (bar) Constr. rmsd 3.03345e+02 -6.49915e+01 1.95768e-04 DD step 5304499 load imb.: force 17.4% Step Time Lambda 5304500 106090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09442e+03 1.21680e+04 4.43339e+01 4.18961e+01 -9.08433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45352e+04 -1.51682e+04 -1.25198e+05 3.13134e+04 -9.38846e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 9.72112e+00 1.94252e-04 DD step 5304999 load imb.: force 22.4% Step Time Lambda 5305000 106100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99369e+03 1.18817e+04 4.85528e+01 5.97525e+01 -9.08829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42005e+04 -1.51587e+04 -1.25258e+05 3.13371e+04 -9.39213e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 -8.65031e+01 1.93182e-04 DD step 5305499 load imb.: force 22.4% Step Time Lambda 5305500 106110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98625e+03 1.22668e+04 3.51695e+01 6.08074e+01 -9.10983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49806e+04 -1.53802e+04 -1.26110e+05 3.12843e+04 -9.48257e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 -2.03019e+01 1.97356e-04 DD step 5305999 load imb.: force 21.6% Step Time Lambda 5306000 106120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95027e+03 1.21612e+04 3.15674e+01 6.20473e+01 -9.08318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41352e+04 -1.50823e+04 -1.24844e+05 3.14288e+04 -9.34154e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 -1.05101e+01 2.05726e-04 DD step 5306499 load imb.: force 22.3% Step Time Lambda 5306500 106130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09994e+03 1.24627e+04 3.87656e+01 6.72378e+01 -9.10739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51823e+04 -1.53169e+04 -1.25905e+05 3.17085e+04 -9.41960e+04 Temperature Pressure (bar) Constr. rmsd 3.03307e+02 -1.34726e+01 1.95712e-04 DD step 5306999 load imb.: force 21.0% Step Time Lambda 5307000 106140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22565e+03 1.22630e+04 3.38337e+01 7.16592e+01 -9.13377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47528e+04 -1.52107e+04 -1.25707e+05 3.14808e+04 -9.42262e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 2.03329e+01 1.91702e-04 DD step 5307499 load imb.: force 18.0% Step Time Lambda 5307500 106150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20213e+03 1.19872e+04 2.82646e+01 5.04932e+01 -9.11952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44302e+04 -1.51434e+04 -1.25501e+05 3.13580e+04 -9.41427e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 8.31793e+01 1.93623e-04 DD step 5307999 load imb.: force 20.4% Step Time Lambda 5308000 106160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16370e+03 1.22546e+04 3.08525e+01 6.00719e+01 -9.11835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47446e+04 -1.52349e+04 -1.25654e+05 3.13513e+04 -9.43024e+04 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 4.11255e+00 1.85306e-04 DD step 5308499 load imb.: force 19.1% Step Time Lambda 5308500 106170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25670e+03 1.23933e+04 2.31002e+01 7.66766e+01 -9.17041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47684e+04 -1.52330e+04 -1.25956e+05 3.15577e+04 -9.43981e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 3.84819e+01 1.89790e-04 DD step 5308999 load imb.: force 19.7% Step Time Lambda 5309000 106180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85026e+03 1.19905e+04 2.57684e+01 4.84045e+01 -9.10270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48241e+04 -1.50563e+04 -1.25993e+05 3.08814e+04 -9.51111e+04 Temperature Pressure (bar) Constr. rmsd 2.95396e+02 4.51356e+01 1.87497e-04 DD step 5309499 load imb.: force 16.9% Step Time Lambda 5309500 106190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97166e+03 1.25161e+04 2.56157e+01 6.19648e+01 -9.07709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48703e+04 -1.53456e+04 -1.25411e+05 3.09042e+04 -9.45073e+04 Temperature Pressure (bar) Constr. rmsd 2.95613e+02 -1.01516e+02 2.00175e-04 DD step 5309999 load imb.: force 20.2% Step Time Lambda 5310000 106200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11438e+03 1.23601e+04 4.79367e+01 6.84735e+01 -9.13275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48936e+04 -1.53239e+04 -1.25954e+05 3.13989e+04 -9.45551e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 7.91991e+01 1.90314e-04 DD step 5310499 load imb.: force 21.5% Step Time Lambda 5310500 106210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06179e+03 1.18696e+04 3.54307e+01 7.16358e+01 -9.14185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39141e+04 -1.50824e+04 -1.25377e+05 3.11753e+04 -9.42013e+04 Temperature Pressure (bar) Constr. rmsd 2.98207e+02 4.43566e+01 1.97659e-04 DD step 5310999 load imb.: force 22.4% Step Time Lambda 5311000 106220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94283e+03 1.20584e+04 3.10099e+01 5.41565e+01 -9.09908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51396e+04 -1.51786e+04 -1.26223e+05 3.14364e+04 -9.47863e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 1.54349e+01 1.91840e-04 DD step 5311499 load imb.: force 19.3% Step Time Lambda 5311500 106230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02352e+03 1.21647e+04 3.25129e+01 5.87885e+01 -9.13648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44486e+04 -1.51994e+04 -1.25733e+05 3.14839e+04 -9.42494e+04 Temperature Pressure (bar) Constr. rmsd 3.01159e+02 6.42219e+00 1.87886e-04 DD step 5311999 load imb.: force 16.7% Step Time Lambda 5312000 106240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15391e+03 1.20245e+04 3.89001e+01 5.79228e+01 -9.13604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39915e+04 -1.50804e+04 -1.25157e+05 3.15172e+04 -9.36400e+04 Temperature Pressure (bar) Constr. rmsd 3.01477e+02 -6.70053e+01 2.02480e-04 DD step 5312499 load imb.: force 23.2% Step Time Lambda 5312500 106250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07627e+03 1.20043e+04 5.04861e+01 6.23786e+01 -9.10389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44550e+04 -1.50627e+04 -1.25363e+05 3.15711e+04 -9.37921e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 1.35603e+02 2.02723e-04 DD step 5312999 load imb.: force 20.1% Step Time Lambda 5313000 106260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86122e+03 1.20377e+04 2.78783e+01 6.55914e+01 -9.14110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40296e+04 -1.51075e+04 -1.25556e+05 3.19749e+04 -9.35809e+04 Temperature Pressure (bar) Constr. rmsd 3.05855e+02 -1.00212e+02 2.03202e-04 DD step 5313499 load imb.: force 20.7% Step Time Lambda 5313500 106270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04162e+03 1.21170e+04 3.33768e+01 7.04140e+01 -9.07075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48421e+04 -1.52613e+04 -1.25549e+05 3.10760e+04 -9.44726e+04 Temperature Pressure (bar) Constr. rmsd 2.97257e+02 3.96823e+01 1.93912e-04 DD step 5313999 load imb.: force 22.8% Step Time Lambda 5314000 106280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09205e+03 1.21416e+04 2.19848e+01 7.33028e+01 -9.07807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47944e+04 -1.53159e+04 -1.25562e+05 3.14142e+04 -9.41479e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 5.74552e+01 2.02763e-04 DD step 5314499 load imb.: force 23.8% Step Time Lambda 5314500 106290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12110e+03 1.24527e+04 3.61935e+01 7.35053e+01 -9.17794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51150e+04 -1.53304e+04 -1.26541e+05 3.12311e+04 -9.53102e+04 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 -6.45954e+01 1.93957e-04 DD step 5314999 load imb.: force 22.4% Step Time Lambda 5315000 106300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97920e+03 1.23288e+04 2.30959e+01 8.22864e+01 -9.07626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48811e+04 -1.52909e+04 -1.25521e+05 3.13579e+04 -9.41633e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 9.87697e+01 2.00566e-04 DD step 5315499 load imb.: force 20.6% Step Time Lambda 5315500 106310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14098e+03 1.24620e+04 3.55499e+01 7.35353e+01 -9.08989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52960e+04 -1.54622e+04 -1.25945e+05 3.15122e+04 -9.44329e+04 Temperature Pressure (bar) Constr. rmsd 3.01429e+02 3.23247e+01 1.94656e-04 DD step 5315999 load imb.: force 17.1% Step Time Lambda 5316000 106320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12055e+03 1.21815e+04 4.31172e+01 6.31780e+01 -9.15821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46851e+04 -1.52637e+04 -1.26123e+05 3.10367e+04 -9.50859e+04 Temperature Pressure (bar) Constr. rmsd 2.96882e+02 7.79036e+01 1.96104e-04 DD step 5316499 load imb.: force 23.2% Step Time Lambda 5316500 106330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02736e+03 1.21727e+04 3.44194e+01 5.03013e+01 -9.13467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44363e+04 -1.52731e+04 -1.25771e+05 3.09051e+04 -9.48662e+04 Temperature Pressure (bar) Constr. rmsd 2.95623e+02 -2.46171e+01 1.99800e-04 DD step 5316999 load imb.: force 17.9% Step Time Lambda 5317000 106340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04543e+03 1.21051e+04 3.82167e+01 6.44671e+01 -9.09680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45176e+04 -1.51027e+04 -1.25335e+05 3.07770e+04 -9.45582e+04 Temperature Pressure (bar) Constr. rmsd 2.94397e+02 -6.78672e+01 2.07529e-04 DD step 5317499 load imb.: force 23.1% Step Time Lambda 5317500 106350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96212e+03 1.20823e+04 4.24928e+01 5.51675e+01 -9.15180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51697e+04 -1.52587e+04 -1.26804e+05 3.15036e+04 -9.53007e+04 Temperature Pressure (bar) Constr. rmsd 3.01347e+02 -3.86084e+01 2.06319e-04 DD step 5317999 load imb.: force 18.0% Step Time Lambda 5318000 106360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87476e+03 1.22958e+04 2.50965e+01 5.19545e+01 -9.05971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53323e+04 -1.53595e+04 -1.26041e+05 3.09976e+04 -9.50437e+04 Temperature Pressure (bar) Constr. rmsd 2.96507e+02 1.21339e+01 1.89312e-04 DD step 5318499 load imb.: force 19.5% Step Time Lambda 5318500 106370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09627e+03 1.23436e+04 2.13619e+01 6.67294e+01 -9.10969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44402e+04 -1.52732e+04 -1.25282e+05 3.11131e+04 -9.41692e+04 Temperature Pressure (bar) Constr. rmsd 2.97612e+02 -6.67790e+01 1.84363e-04 DD step 5318999 load imb.: force 19.1% Step Time Lambda 5319000 106380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10934e+03 1.24040e+04 4.01643e+01 7.43344e+01 -9.13147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45951e+04 -1.51366e+04 -1.25419e+05 3.12401e+04 -9.41784e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 -9.08089e+01 1.99653e-04 DD step 5319499 load imb.: force 17.8% Step Time Lambda 5319500 106390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90308e+03 1.22687e+04 3.65398e+01 8.89306e+01 -9.09121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48313e+04 -1.51225e+04 -1.25569e+05 3.11141e+04 -9.44545e+04 Temperature Pressure (bar) Constr. rmsd 2.97622e+02 6.55385e+01 1.98057e-04 DD step 5319999 load imb.: force 16.7% Step Time Lambda 5320000 106400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33224e+03 1.23962e+04 2.79808e+01 4.70251e+01 -9.16936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42998e+04 -1.51547e+04 -1.25345e+05 3.13071e+04 -9.40376e+04 Temperature Pressure (bar) Constr. rmsd 2.99468e+02 -2.26472e+01 2.01659e-04 DD step 5320499 load imb.: force 19.3% Step Time Lambda 5320500 106410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02016e+03 1.22484e+04 2.95745e+01 6.03582e+01 -9.07231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47871e+04 -1.53870e+04 -1.25539e+05 3.15318e+04 -9.40067e+04 Temperature Pressure (bar) Constr. rmsd 3.01617e+02 1.65886e+01 1.89869e-04 DD step 5320999 load imb.: force 17.3% Step Time Lambda 5321000 106420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13843e+03 1.21847e+04 3.36808e+01 7.17964e+01 -9.09741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50376e+04 -1.53097e+04 -1.25893e+05 3.15747e+04 -9.43181e+04 Temperature Pressure (bar) Constr. rmsd 3.02028e+02 2.62134e+01 1.95360e-04 DD step 5321499 load imb.: force 19.9% Step Time Lambda 5321500 106430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14163e+03 1.20952e+04 2.08813e+01 5.92654e+01 -9.14940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49674e+04 -1.51555e+04 -1.26300e+05 3.13772e+04 -9.49226e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 6.65515e+01 1.98410e-04 DD step 5321999 load imb.: force 19.3% Step Time Lambda 5322000 106440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21234e+03 1.19103e+04 2.72587e+01 4.30210e+01 -9.15989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39077e+04 -1.50899e+04 -1.25404e+05 3.14907e+04 -9.39129e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 -6.31269e+00 1.99567e-04 DD step 5322499 load imb.: force 17.9% Step Time Lambda 5322500 106450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99563e+03 1.22920e+04 2.01325e+01 5.46177e+01 -9.08471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49115e+04 -1.52466e+04 -1.25643e+05 3.11342e+04 -9.45086e+04 Temperature Pressure (bar) Constr. rmsd 2.97814e+02 4.98936e+00 1.93731e-04 DD step 5322999 load imb.: force 19.6% Step Time Lambda 5323000 106460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91283e+03 1.21254e+04 2.70422e+01 4.97585e+01 -9.11016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44270e+04 -1.51219e+04 -1.25536e+05 3.11257e+04 -9.44098e+04 Temperature Pressure (bar) Constr. rmsd 2.97733e+02 6.36644e+01 1.90184e-04 DD step 5323499 load imb.: force 16.3% Step Time Lambda 5323500 106470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88870e+03 1.20195e+04 2.51515e+01 5.71628e+01 -9.11113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48188e+04 -1.50951e+04 -1.26035e+05 3.15873e+04 -9.44474e+04 Temperature Pressure (bar) Constr. rmsd 3.02148e+02 1.24631e+01 2.02591e-04 DD step 5323999 load imb.: force 19.4% Step Time Lambda 5324000 106480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09642e+03 1.21086e+04 1.97938e+01 6.68516e+01 -9.06513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44605e+04 -1.50189e+04 -1.24839e+05 3.15811e+04 -9.32579e+04 Temperature Pressure (bar) Constr. rmsd 3.02089e+02 3.03536e+01 1.97243e-04 DD step 5324499 load imb.: force 16.3% Step Time Lambda 5324500 106490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90687e+03 1.22420e+04 3.30025e+01 4.89720e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48255e+04 -1.52318e+04 -1.26163e+05 3.17700e+04 -9.43925e+04 Temperature Pressure (bar) Constr. rmsd 3.03896e+02 1.85771e+02 1.92839e-04 DD step 5324999 load imb.: force 17.0% Step Time Lambda 5325000 106500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21073e+03 1.22100e+04 3.78707e+01 6.50624e+01 -9.07398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48417e+04 -1.53458e+04 -1.25404e+05 3.13490e+04 -9.40545e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 6.04858e+00 1.99908e-04 DD step 5325499 load imb.: force 18.6% Step Time Lambda 5325500 106510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01420e+03 1.23751e+04 2.46011e+01 5.12376e+01 -9.09397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54405e+04 -1.52690e+04 -1.26184e+05 3.15421e+04 -9.46419e+04 Temperature Pressure (bar) Constr. rmsd 3.01716e+02 2.42137e+01 1.90381e-04 DD step 5325999 load imb.: force 19.5% Step Time Lambda 5326000 106520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01600e+03 1.23103e+04 4.35103e+01 6.46278e+01 -9.12337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53716e+04 -1.53920e+04 -1.26563e+05 3.11368e+04 -9.54259e+04 Temperature Pressure (bar) Constr. rmsd 2.97839e+02 -1.05112e+01 2.00575e-04 DD step 5326499 load imb.: force 17.5% Step Time Lambda 5326500 106530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08768e+03 1.21631e+04 3.90079e+01 7.05587e+01 -9.16522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47041e+04 -1.52570e+04 -1.26253e+05 3.09463e+04 -9.53066e+04 Temperature Pressure (bar) Constr. rmsd 2.96016e+02 -1.51427e+01 1.85084e-04 DD step 5326999 load imb.: force 23.6% Step Time Lambda 5327000 106540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97563e+03 1.23923e+04 3.50061e+01 6.07291e+01 -9.09198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48137e+04 -1.51756e+04 -1.25445e+05 3.12530e+04 -9.41923e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 1.52651e+01 2.02127e-04 DD step 5327499 load imb.: force 18.7% Step Time Lambda 5327500 106550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16785e+03 1.22648e+04 5.11910e+01 6.08643e+01 -9.11776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52848e+04 -1.53620e+04 -1.26280e+05 3.18639e+04 -9.44159e+04 Temperature Pressure (bar) Constr. rmsd 3.04793e+02 5.50679e+00 1.98424e-04 DD step 5327999 load imb.: force 18.1% Step Time Lambda 5328000 106560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99070e+03 1.20100e+04 2.91468e+01 6.36356e+01 -9.08327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45498e+04 -1.52039e+04 -1.25493e+05 3.15458e+04 -9.39471e+04 Temperature Pressure (bar) Constr. rmsd 3.01751e+02 4.28556e+01 1.88155e-04 DD step 5328499 load imb.: force 22.3% Step Time Lambda 5328500 106570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19954e+03 1.22611e+04 3.00660e+01 9.88558e+01 -9.10187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53513e+04 -1.54644e+04 -1.26245e+05 3.18459e+04 -9.43989e+04 Temperature Pressure (bar) Constr. rmsd 3.04622e+02 -5.70277e+01 2.07615e-04 DD step 5328999 load imb.: force 20.5% Step Time Lambda 5329000 106580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11081e+03 1.23806e+04 4.09267e+01 5.49749e+01 -9.17346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51693e+04 -1.52694e+04 -1.26586e+05 3.06755e+04 -9.59105e+04 Temperature Pressure (bar) Constr. rmsd 2.93426e+02 -3.77230e+01 1.93375e-04 DD step 5329499 load imb.: force 19.5% Step Time Lambda 5329500 106590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03816e+03 1.21688e+04 3.55040e+01 4.03776e+01 -9.14479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49670e+04 -1.52304e+04 -1.26362e+05 3.12607e+04 -9.51017e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 -1.21331e+02 1.87387e-04 DD step 5329999 load imb.: force 20.1% Step Time Lambda 5330000 106600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04473e+03 1.22219e+04 2.73781e+01 6.88129e+01 -9.13130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46238e+04 -1.53066e+04 -1.25881e+05 3.18817e+04 -9.39990e+04 Temperature Pressure (bar) Constr. rmsd 3.04964e+02 -2.47604e+00 2.00296e-04 DD step 5330499 load imb.: force 19.4% Step Time Lambda 5330500 106610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89789e+03 1.20975e+04 3.16827e+01 6.99094e+01 -9.09485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51229e+04 -1.51742e+04 -1.26149e+05 3.16031e+04 -9.45455e+04 Temperature Pressure (bar) Constr. rmsd 3.02299e+02 -1.89598e+01 1.90586e-04 DD step 5330999 load imb.: force 20.9% Step Time Lambda 5331000 106620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07646e+03 1.21706e+04 2.78519e+01 6.40884e+01 -9.14905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50983e+04 -1.52030e+04 -1.26453e+05 3.06894e+04 -9.57633e+04 Temperature Pressure (bar) Constr. rmsd 2.93559e+02 2.74118e+01 1.98208e-04 DD step 5331499 load imb.: force 22.8% Step Time Lambda 5331500 106630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01715e+03 1.24078e+04 3.61081e+01 8.12507e+01 -9.05983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51517e+04 -1.53121e+04 -1.25520e+05 3.08868e+04 -9.46330e+04 Temperature Pressure (bar) Constr. rmsd 2.95448e+02 -2.15043e+01 1.82265e-04 DD step 5331999 load imb.: force 18.9% Step Time Lambda 5332000 106640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99888e+03 1.21569e+04 4.23319e+01 6.89002e+01 -9.11469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43688e+04 -1.51295e+04 -1.25378e+05 3.11522e+04 -9.42259e+04 Temperature Pressure (bar) Constr. rmsd 2.97986e+02 -1.54886e+01 1.87815e-04 DD step 5332499 load imb.: force 18.1% Step Time Lambda 5332500 106650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88043e+03 1.19958e+04 2.76601e+01 6.52031e+01 -9.14558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40158e+04 -1.50694e+04 -1.25572e+05 3.11237e+04 -9.44482e+04 Temperature Pressure (bar) Constr. rmsd 2.97714e+02 -1.06136e+02 1.93606e-04 DD step 5332999 load imb.: force 22.0% Step Time Lambda 5333000 106660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05729e+03 1.24731e+04 4.01507e+01 6.52359e+01 -9.13144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47894e+04 -1.52962e+04 -1.25764e+05 3.08490e+04 -9.49152e+04 Temperature Pressure (bar) Constr. rmsd 2.95086e+02 -3.91175e+01 1.87690e-04 DD step 5333499 load imb.: force 18.5% Step Time Lambda 5333500 106670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20966e+03 1.21527e+04 3.70336e+01 6.18909e+01 -9.13205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40648e+04 -1.53746e+04 -1.25299e+05 3.14348e+04 -9.38637e+04 Temperature Pressure (bar) Constr. rmsd 3.00689e+02 -9.86584e+00 2.10060e-04 DD step 5333999 load imb.: force 20.4% Step Time Lambda 5334000 106680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08077e+03 1.21025e+04 2.05589e+01 5.46404e+01 -9.14778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41749e+04 -1.51055e+04 -1.25500e+05 3.12485e+04 -9.42512e+04 Temperature Pressure (bar) Constr. rmsd 2.98907e+02 4.00682e+01 1.90634e-04 DD step 5334499 load imb.: force 24.1% Step Time Lambda 5334500 106690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03823e+03 1.21935e+04 2.17879e+01 8.13074e+01 -9.12123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46206e+04 -1.53162e+04 -1.25814e+05 3.13115e+04 -9.45028e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 2.17556e+01 1.94032e-04 DD step 5334999 load imb.: force 20.4% Step Time Lambda 5335000 106700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99393e+03 1.24536e+04 2.78237e+01 6.19968e+01 -9.10396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49336e+04 -1.52421e+04 -1.25678e+05 3.15381e+04 -9.41398e+04 Temperature Pressure (bar) Constr. rmsd 3.01677e+02 1.33252e+01 1.96173e-04 DD step 5335499 load imb.: force 18.0% Step Time Lambda 5335500 106710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01774e+03 1.21254e+04 2.17086e+01 5.27944e+01 -9.08258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51347e+04 -1.52928e+04 -1.26036e+05 3.13877e+04 -9.46479e+04 Temperature Pressure (bar) Constr. rmsd 3.00239e+02 4.10626e+01 1.93659e-04 DD step 5335999 load imb.: force 22.5% Step Time Lambda 5336000 106720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16984e+03 1.24882e+04 3.19639e+01 5.07343e+01 -9.13983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48986e+04 -1.53379e+04 -1.25894e+05 3.12909e+04 -9.46032e+04 Temperature Pressure (bar) Constr. rmsd 2.99313e+02 -5.53734e+01 1.91681e-04 DD step 5336499 load imb.: force 22.9% Step Time Lambda 5336500 106730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96439e+03 1.24544e+04 2.21014e+01 5.11871e+01 -9.06299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49477e+04 -1.52121e+04 -1.25298e+05 3.08275e+04 -9.44701e+04 Temperature Pressure (bar) Constr. rmsd 2.94880e+02 2.93504e+01 1.97029e-04 DD step 5336999 load imb.: force 19.8% Step Time Lambda 5337000 106740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09820e+03 1.24399e+04 2.47024e+01 6.39611e+01 -9.07247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54753e+04 -1.53634e+04 -1.25937e+05 3.12893e+04 -9.46473e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 5.11669e+01 2.02095e-04 DD step 5337499 load imb.: force 21.3% Step Time Lambda 5337500 106750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04229e+03 1.22859e+04 2.87126e+01 8.19397e+01 -9.05815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51810e+04 -1.53142e+04 -1.25638e+05 3.07634e+04 -9.48744e+04 Temperature Pressure (bar) Constr. rmsd 2.94267e+02 3.17097e+01 1.91268e-04 DD step 5337999 load imb.: force 19.7% Step Time Lambda 5338000 106760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94784e+03 1.22895e+04 3.96287e+01 5.92565e+01 -9.18022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53032e+04 -1.52492e+04 -1.27018e+05 3.11466e+04 -9.58717e+04 Temperature Pressure (bar) Constr. rmsd 2.97933e+02 9.66155e+00 1.88903e-04 DD step 5338499 load imb.: force 21.1% Step Time Lambda 5338500 106770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04794e+03 1.25172e+04 2.87693e+01 6.89627e+01 -9.18501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55995e+04 -1.53795e+04 -1.27166e+05 3.11799e+04 -9.59863e+04 Temperature Pressure (bar) Constr. rmsd 2.98251e+02 8.23281e+00 2.06337e-04 DD step 5338999 load imb.: force 17.6% Step Time Lambda 5339000 106780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13727e+03 1.23937e+04 3.17799e+01 6.15110e+01 -9.12464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54264e+04 -1.55091e+04 -1.26558e+05 3.13455e+04 -9.52122e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 8.99048e+01 1.93011e-04 DD step 5339499 load imb.: force 21.1% Step Time Lambda 5339500 106790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08593e+03 1.22410e+04 2.62146e+01 5.92020e+01 -9.14713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46852e+04 -1.53369e+04 -1.26081e+05 3.14811e+04 -9.45999e+04 Temperature Pressure (bar) Constr. rmsd 3.01132e+02 3.04468e+01 1.87169e-04 DD step 5339999 load imb.: force 19.9% Step Time Lambda 5340000 106800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16711e+03 1.21429e+04 2.55821e+01 8.01786e+01 -9.16550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38372e+04 -1.52456e+04 -1.25322e+05 3.19370e+04 -9.33849e+04 Temperature Pressure (bar) Constr. rmsd 3.05493e+02 -6.75330e+01 1.89969e-04 DD step 5340499 load imb.: force 18.2% Step Time Lambda 5340500 106810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23108e+03 1.24509e+04 2.30915e+01 6.67497e+01 -9.13368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48279e+04 -1.53372e+04 -1.25730e+05 3.09656e+04 -9.47645e+04 Temperature Pressure (bar) Constr. rmsd 2.96201e+02 2.42186e+01 2.03763e-04 DD step 5340999 load imb.: force 16.9% Step Time Lambda 5341000 106820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03932e+03 1.21797e+04 2.18115e+01 7.40657e+01 -9.13197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45522e+04 -1.52852e+04 -1.25842e+05 3.14305e+04 -9.44116e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 -1.32474e+01 1.99203e-04 DD step 5341499 load imb.: force 18.3% Step Time Lambda 5341500 106830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91275e+03 1.22533e+04 1.90461e+01 7.56532e+01 -9.14582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48789e+04 -1.51536e+04 -1.26230e+05 3.19298e+04 -9.43002e+04 Temperature Pressure (bar) Constr. rmsd 3.05424e+02 2.12487e+01 1.96872e-04 DD step 5341999 load imb.: force 18.5% Step Time Lambda 5342000 106840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09793e+03 1.21681e+04 2.22406e+01 7.22680e+01 -9.08926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52142e+04 -1.52985e+04 -1.26045e+05 3.15670e+04 -9.44777e+04 Temperature Pressure (bar) Constr. rmsd 3.01954e+02 6.91713e+01 2.00999e-04 DD step 5342499 load imb.: force 21.8% Step Time Lambda 5342500 106850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03008e+03 1.22523e+04 3.27724e+01 6.20844e+01 -9.09632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46784e+04 -1.52852e+04 -1.25550e+05 3.15150e+04 -9.40346e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 -2.29119e+01 1.91513e-04 DD step 5342999 load imb.: force 20.4% Step Time Lambda 5343000 106860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00182e+03 1.24439e+04 3.43717e+01 5.86651e+01 -9.11876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46913e+04 -1.53476e+04 -1.25688e+05 3.15229e+04 -9.41649e+04 Temperature Pressure (bar) Constr. rmsd 3.01532e+02 -7.52411e+01 1.94283e-04 DD step 5343499 load imb.: force 18.8% Step Time Lambda 5343500 106870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97014e+03 1.22141e+04 3.79400e+01 7.11532e+01 -9.15091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46566e+04 -1.52442e+04 -1.26117e+05 3.12101e+04 -9.49066e+04 Temperature Pressure (bar) Constr. rmsd 2.98540e+02 6.35393e+01 2.03303e-04 DD step 5343999 load imb.: force 18.7% Step Time Lambda 5344000 106880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08343e+03 1.20329e+04 3.51148e+01 7.47691e+01 -9.09312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49851e+04 -1.52025e+04 -1.25893e+05 3.13379e+04 -9.45548e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 -4.29942e+00 1.97637e-04 DD step 5344499 load imb.: force 20.0% Step Time Lambda 5344500 106890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81932e+03 1.24534e+04 2.79353e+01 5.49385e+01 -9.11757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55440e+04 -1.53796e+04 -1.26744e+05 3.14616e+04 -9.52821e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 2.64849e+01 2.00531e-04 DD step 5344999 load imb.: force 18.8% Step Time Lambda 5345000 106900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28952e+03 1.24601e+04 2.31416e+01 4.29177e+01 -9.06062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54326e+04 -1.54883e+04 -1.25711e+05 3.16296e+04 -9.40818e+04 Temperature Pressure (bar) Constr. rmsd 3.02553e+02 2.91323e+01 2.02993e-04 DD step 5345499 load imb.: force 21.6% Step Time Lambda 5345500 106910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98127e+03 1.22098e+04 2.18034e+01 6.77348e+01 -9.11597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53271e+04 -1.52372e+04 -1.26443e+05 3.14832e+04 -9.49602e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 5.31048e+01 1.99993e-04 DD step 5345999 load imb.: force 21.8% Step Time Lambda 5346000 106920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89673e+03 1.23876e+04 2.80145e+01 5.63618e+01 -9.12386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46813e+04 -1.52655e+04 -1.25817e+05 3.12144e+04 -9.46023e+04 Temperature Pressure (bar) Constr. rmsd 2.98581e+02 -2.81058e+01 1.91154e-04 DD step 5346499 load imb.: force 17.7% Step Time Lambda 5346500 106930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14480e+03 1.22442e+04 2.90315e+01 4.82241e+01 -9.12501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50657e+04 -1.53280e+04 -1.26178e+05 3.10159e+04 -9.51616e+04 Temperature Pressure (bar) Constr. rmsd 2.96682e+02 -3.64383e+01 1.92812e-04 DD step 5346999 load imb.: force 18.7% Step Time Lambda 5347000 106940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41564e+03 1.24127e+04 2.45931e+01 6.00119e+01 -9.13711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51590e+04 -1.55318e+04 -1.26149e+05 3.11694e+04 -9.49795e+04 Temperature Pressure (bar) Constr. rmsd 2.98151e+02 4.19198e+01 1.88688e-04 DD step 5347499 load imb.: force 21.3% Step Time Lambda 5347500 106950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92409e+03 1.20572e+04 4.24027e+01 4.88558e+01 -9.07283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42600e+04 -1.52067e+04 -1.25122e+05 3.14645e+04 -9.36579e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 7.36211e+01 1.94029e-04 DD step 5347999 load imb.: force 17.5% Step Time Lambda 5348000 106960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97978e+03 1.22522e+04 3.40415e+01 5.07038e+01 -9.10641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52124e+04 -1.52241e+04 -1.26184e+05 3.11111e+04 -9.50726e+04 Temperature Pressure (bar) Constr. rmsd 2.97593e+02 4.01546e+01 1.92586e-04 DD step 5348499 load imb.: force 18.6% Step Time Lambda 5348500 106970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14986e+03 1.21547e+04 2.62808e+01 4.99643e+01 -9.09243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50477e+04 -1.52498e+04 -1.25841e+05 3.18262e+04 -9.40149e+04 Temperature Pressure (bar) Constr. rmsd 3.04433e+02 -2.08655e+01 1.98740e-04 DD step 5348999 load imb.: force 22.3% Step Time Lambda 5349000 106980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98978e+03 1.23316e+04 2.56388e+01 6.13156e+01 -9.10962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47242e+04 -1.53705e+04 -1.25782e+05 3.14321e+04 -9.43504e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 -4.77489e+01 1.99300e-04 DD step 5349499 load imb.: force 20.3% Step Time Lambda 5349500 106990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17825e+03 1.22356e+04 2.92116e+01 4.24718e+01 -9.08706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45923e+04 -1.53223e+04 -1.25300e+05 3.09277e+04 -9.43718e+04 Temperature Pressure (bar) Constr. rmsd 2.95839e+02 -6.16409e+01 1.92809e-04 DD step 5349999 load imb.: force 17.4% Step Time Lambda 5350000 107000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06672e+03 1.21270e+04 2.62924e+01 6.47423e+01 -9.12088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55824e+04 -1.53500e+04 -1.26856e+05 3.13465e+04 -9.55099e+04 Temperature Pressure (bar) Constr. rmsd 2.99844e+02 2.67776e+01 1.96149e-04 DD step 5350499 load imb.: force 16.6% Step Time Lambda 5350500 107010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07525e+03 1.21856e+04 2.76758e+01 7.02366e+01 -9.13777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43468e+04 -1.52293e+04 -1.25595e+05 3.13271e+04 -9.42680e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 3.19526e+01 2.00336e-04 DD step 5350999 load imb.: force 18.5% Step Time Lambda 5351000 107020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10249e+03 1.23720e+04 3.62342e+01 6.01439e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51555e+04 -1.53893e+04 -1.26164e+05 3.13365e+04 -9.48279e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 -4.66092e+01 1.88582e-04 DD step 5351499 load imb.: force 18.1% Step Time Lambda 5351500 107030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03460e+03 1.20573e+04 3.49757e+01 8.64564e+01 -9.15185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40663e+04 -1.50700e+04 -1.25441e+05 3.17722e+04 -9.36693e+04 Temperature Pressure (bar) Constr. rmsd 3.03916e+02 9.89511e+00 1.93226e-04 DD step 5351999 load imb.: force 20.6% Step Time Lambda 5352000 107040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00637e+03 1.21511e+04 2.20354e+01 9.19230e+01 -9.09057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43383e+04 -1.52403e+04 -1.25213e+05 3.12398e+04 -9.39730e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 -5.75970e+01 1.86850e-04 DD step 5352499 load imb.: force 19.9% Step Time Lambda 5352500 107050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21479e+03 1.21931e+04 3.81755e+01 7.28016e+01 -9.15901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45382e+04 -1.53127e+04 -1.25922e+05 3.11524e+04 -9.47697e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 -2.50835e+01 1.91806e-04 DD step 5352999 load imb.: force 19.2% Step Time Lambda 5353000 107060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07637e+03 1.22454e+04 3.16091e+01 4.85902e+01 -9.08633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47106e+04 -1.52947e+04 -1.25467e+05 3.14352e+04 -9.40314e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 -7.87007e+01 2.05081e-04 DD step 5353499 load imb.: force 19.0% Step Time Lambda 5353500 107070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87048e+03 1.20685e+04 3.03146e+01 8.16116e+01 -9.10722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51998e+04 -1.51012e+04 -1.26322e+05 3.17615e+04 -9.45609e+04 Temperature Pressure (bar) Constr. rmsd 3.03814e+02 1.31936e+02 2.10356e-04 DD step 5353999 load imb.: force 18.8% Step Time Lambda 5354000 107080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05941e+03 1.23522e+04 2.09699e+01 7.72814e+01 -9.16877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50817e+04 -1.54445e+04 -1.26704e+05 3.16009e+04 -9.51032e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 1.81008e+01 2.03317e-04 DD step 5354499 load imb.: force 18.9% Step Time Lambda 5354500 107090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09930e+03 1.23486e+04 2.27584e+01 4.17626e+01 -9.06811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51955e+04 -1.54001e+04 -1.25764e+05 3.13698e+04 -9.43945e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 3.07350e+01 1.93622e-04 DD step 5354999 load imb.: force 20.5% Step Time Lambda 5355000 107100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05956e+03 1.22630e+04 2.87224e+01 5.95323e+01 -9.14063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47991e+04 -1.51447e+04 -1.25939e+05 3.13787e+04 -9.45606e+04 Temperature Pressure (bar) Constr. rmsd 3.00152e+02 3.86147e-01 1.91310e-04 DD step 5355499 load imb.: force 22.0% Step Time Lambda 5355500 107110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93193e+03 1.23679e+04 2.42459e+01 4.76260e+01 -9.07249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54877e+04 -1.53952e+04 -1.26236e+05 3.17821e+04 -9.44540e+04 Temperature Pressure (bar) Constr. rmsd 3.04012e+02 4.36574e+01 1.89539e-04 DD step 5355999 load imb.: force 17.9% Step Time Lambda 5356000 107120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02790e+03 1.23325e+04 3.00912e+01 6.93618e+01 -9.09313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48148e+04 -1.53360e+04 -1.25622e+05 3.17440e+04 -9.38783e+04 Temperature Pressure (bar) Constr. rmsd 3.03647e+02 3.45112e+01 1.88737e-04 DD step 5356499 load imb.: force 18.9% Step Time Lambda 5356500 107130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98983e+03 1.22405e+04 3.25722e+01 7.25976e+01 -9.10083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47571e+04 -1.52525e+04 -1.25682e+05 3.13008e+04 -9.43816e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 1.20976e+01 1.85853e-04 DD step 5356999 load imb.: force 17.8% Step Time Lambda 5357000 107140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01108e+03 1.21404e+04 1.60033e+01 6.04661e+01 -9.07369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43831e+04 -1.50997e+04 -1.24992e+05 3.17543e+04 -9.32374e+04 Temperature Pressure (bar) Constr. rmsd 3.03745e+02 8.11332e+01 1.89272e-04 DD step 5357499 load imb.: force 19.1% Step Time Lambda 5357500 107150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45025e+03 1.21322e+04 2.97899e+01 4.67234e+01 -9.11502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49736e+04 -1.53500e+04 -1.25815e+05 3.13046e+04 -9.45102e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 5.86665e+01 1.79857e-04 DD step 5357999 load imb.: force 17.6% Step Time Lambda 5358000 107160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03815e+03 1.22766e+04 3.37986e+01 5.73244e+01 -9.10606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47760e+04 -1.52076e+04 -1.25638e+05 3.16146e+04 -9.40238e+04 Temperature Pressure (bar) Constr. rmsd 3.02409e+02 -2.65832e+01 2.01406e-04 DD step 5358499 load imb.: force 17.6% Step Time Lambda 5358500 107170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02721e+03 1.22522e+04 2.29760e+01 4.85036e+01 -9.11488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51313e+04 -1.53860e+04 -1.26315e+05 3.16544e+04 -9.46608e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 5.76343e+00 2.16246e-04 DD step 5358999 load imb.: force 18.8% Step Time Lambda 5359000 107180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05313e+03 1.20956e+04 2.42824e+01 8.31005e+01 -9.10530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49764e+04 -1.51691e+04 -1.25942e+05 3.12508e+04 -9.46916e+04 Temperature Pressure (bar) Constr. rmsd 2.98929e+02 3.69209e+01 1.90331e-04 DD step 5359499 load imb.: force 19.2% Step Time Lambda 5359500 107190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17447e+03 1.23062e+04 3.43381e+01 7.47777e+01 -9.10188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47106e+04 -1.52578e+04 -1.25397e+05 3.18776e+04 -9.35197e+04 Temperature Pressure (bar) Constr. rmsd 3.04925e+02 -6.01323e+01 1.90012e-04 DD step 5359999 load imb.: force 19.5% Step Time Lambda 5360000 107200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18770e+03 1.20902e+04 2.89645e+01 4.87163e+01 -9.11034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50396e+04 -1.53021e+04 -1.26090e+05 3.17830e+04 -9.43065e+04 Temperature Pressure (bar) Constr. rmsd 3.04020e+02 5.71656e+01 2.05880e-04 DD step 5360499 load imb.: force 18.3% Step Time Lambda 5360500 107210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06076e+03 1.22457e+04 2.00415e+01 5.30769e+01 -9.11437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39781e+04 -1.51647e+04 -1.24907e+05 3.15536e+04 -9.33533e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 -6.04302e+01 1.88918e-04 DD step 5360999 load imb.: force 20.1% Step Time Lambda 5361000 107220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24607e+03 1.22584e+04 2.29461e+01 5.95149e+01 -9.15909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47508e+04 -1.53778e+04 -1.26133e+05 3.17429e+04 -9.43898e+04 Temperature Pressure (bar) Constr. rmsd 3.03636e+02 -3.33943e+01 2.05554e-04 DD step 5361499 load imb.: force 18.6% Step Time Lambda 5361500 107230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23789e+03 1.22986e+04 2.62521e+01 3.94525e+01 -9.12052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49494e+04 -1.53863e+04 -1.25939e+05 3.12453e+04 -9.46934e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 -1.87770e+01 1.82086e-04 DD step 5361999 load imb.: force 16.5% Step Time Lambda 5362000 107240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07324e+03 1.22877e+04 2.75445e+01 6.06630e+01 -9.13975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53410e+04 -1.52346e+04 -1.26524e+05 3.14077e+04 -9.51164e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 -1.60797e+01 2.00321e-04 DD step 5362499 load imb.: force 18.5% Step Time Lambda 5362500 107250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11662e+03 1.21778e+04 2.16550e+01 5.99371e+01 -9.09421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46023e+04 -1.52785e+04 -1.25447e+05 3.15804e+04 -9.38665e+04 Temperature Pressure (bar) Constr. rmsd 3.02082e+02 4.16560e+01 1.98087e-04 DD step 5362999 load imb.: force 18.5% Step Time Lambda 5363000 107260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10959e+03 1.21334e+04 3.16753e+01 5.99919e+01 -9.06687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46139e+04 -1.51324e+04 -1.25080e+05 3.11782e+04 -9.39021e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 7.69441e+01 1.94508e-04 DD step 5363499 load imb.: force 21.6% Step Time Lambda 5363500 107270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99916e+03 1.21077e+04 3.40714e+01 6.32618e+01 -9.11916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44768e+04 -1.52312e+04 -1.25695e+05 3.13941e+04 -9.43013e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 -1.29258e+02 1.89646e-04 DD step 5363999 load imb.: force 20.1% Step Time Lambda 5364000 107280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94006e+03 1.23982e+04 2.43015e+01 7.39149e+01 -9.10690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44733e+04 -1.52577e+04 -1.25364e+05 3.14604e+04 -9.39032e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 -8.21688e+01 1.87140e-04 DD step 5364499 load imb.: force 22.2% Step Time Lambda 5364500 107290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02653e+03 1.22240e+04 2.73446e+01 5.16912e+01 -9.15673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42637e+04 -1.51320e+04 -1.25633e+05 3.17483e+04 -9.38851e+04 Temperature Pressure (bar) Constr. rmsd 3.03688e+02 -3.43309e+01 1.97710e-04 DD step 5364999 load imb.: force 18.1% Step Time Lambda 5365000 107300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89107e+03 1.21719e+04 2.88635e+01 6.82608e+01 -9.08085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51672e+04 -1.51418e+04 -1.25957e+05 3.20547e+04 -9.39027e+04 Temperature Pressure (bar) Constr. rmsd 3.06618e+02 -1.00787e+02 1.96420e-04 DD step 5365499 load imb.: force 20.4% Step Time Lambda 5365500 107310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87074e+03 1.21738e+04 3.33447e+01 5.93346e+01 -9.12839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45841e+04 -1.51370e+04 -1.25868e+05 3.16254e+04 -9.42424e+04 Temperature Pressure (bar) Constr. rmsd 3.02512e+02 -5.77750e+01 2.04376e-04 DD step 5365999 load imb.: force 19.2% Step Time Lambda 5366000 107320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88343e+03 1.21282e+04 3.87125e+01 4.43792e+01 -9.08049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44636e+04 -1.52039e+04 -1.25378e+05 3.15671e+04 -9.38105e+04 Temperature Pressure (bar) Constr. rmsd 3.01955e+02 2.77930e+01 1.95114e-04 DD step 5366499 load imb.: force 17.7% Step Time Lambda 5366500 107330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14833e+03 1.23909e+04 3.56382e+01 4.71042e+01 -9.10238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52981e+04 -1.53941e+04 -1.26094e+05 3.11655e+04 -9.49285e+04 Temperature Pressure (bar) Constr. rmsd 2.98114e+02 -5.96173e+01 1.90034e-04 DD step 5366999 load imb.: force 17.3% Step Time Lambda 5367000 107340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04522e+03 1.25335e+04 3.66381e+01 4.64605e+01 -9.13300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53496e+04 -1.54602e+04 -1.26478e+05 3.13003e+04 -9.51777e+04 Temperature Pressure (bar) Constr. rmsd 2.99402e+02 1.29829e+02 1.94681e-04 DD step 5367499 load imb.: force 18.6% Step Time Lambda 5367500 107350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08254e+03 1.22556e+04 4.21354e+01 4.92830e+01 -9.08020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46290e+04 -1.52069e+04 -1.25208e+05 3.13936e+04 -9.38148e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 8.91571e+01 1.95801e-04 DD step 5367999 load imb.: force 21.4% Step Time Lambda 5368000 107360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93759e+03 1.23471e+04 4.69955e+01 6.18399e+01 -9.06371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56435e+04 -1.53616e+04 -1.26249e+05 3.14063e+04 -9.48423e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 -2.08166e+01 1.95544e-04 DD step 5368499 load imb.: force 20.7% Step Time Lambda 5368500 107370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09780e+03 1.20582e+04 3.13917e+01 7.60411e+01 -9.13246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46434e+04 -1.51458e+04 -1.25850e+05 3.10993e+04 -9.47510e+04 Temperature Pressure (bar) Constr. rmsd 2.97480e+02 -6.10979e+01 2.05871e-04 DD step 5368999 load imb.: force 19.3% Step Time Lambda 5369000 107380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30181e+03 1.24515e+04 2.63870e+01 7.45457e+01 -9.16258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57034e+04 -1.54880e+04 -1.26963e+05 3.12873e+04 -9.56755e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 9.10435e+01 2.05019e-04 DD step 5369499 load imb.: force 21.6% Step Time Lambda 5369500 107390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14665e+03 1.23825e+04 2.97673e+01 5.86816e+01 -9.12106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50861e+04 -1.53637e+04 -1.26043e+05 3.13219e+04 -9.47211e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 2.32296e+01 1.99216e-04 DD step 5369999 load imb.: force 21.7% Step Time Lambda 5370000 107400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99290e+03 1.23977e+04 2.55838e+01 4.13079e+01 -9.08799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54321e+04 -1.54563e+04 -1.26311e+05 3.12300e+04 -9.50808e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 -7.49658e+00 2.04364e-04 DD step 5370499 load imb.: force 20.4% Step Time Lambda 5370500 107410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08271e+03 1.24006e+04 3.04219e+01 7.43685e+01 -9.15403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46491e+04 -1.55150e+04 -1.26116e+05 3.13759e+04 -9.47404e+04 Temperature Pressure (bar) Constr. rmsd 3.00126e+02 -3.29468e+01 1.90505e-04 DD step 5370999 load imb.: force 19.6% Step Time Lambda 5371000 107420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93418e+03 1.20776e+04 1.86437e+01 5.09651e+01 -9.08464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50565e+04 -1.51583e+04 -1.25980e+05 3.13851e+04 -9.45948e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 5.07550e+01 2.00579e-04 DD step 5371499 load imb.: force 18.2% Step Time Lambda 5371500 107430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84217e+03 1.22722e+04 3.20802e+01 7.98887e+01 -9.10413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48767e+04 -1.52190e+04 -1.25911e+05 3.20985e+04 -9.38123e+04 Temperature Pressure (bar) Constr. rmsd 3.07038e+02 2.23565e+01 1.98829e-04 DD step 5371999 load imb.: force 19.6% Step Time Lambda 5372000 107440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05895e+03 1.23197e+04 3.22451e+01 5.13730e+01 -9.13476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50604e+04 -1.53045e+04 -1.26250e+05 3.14500e+04 -9.48002e+04 Temperature Pressure (bar) Constr. rmsd 3.00835e+02 -7.21970e+01 1.87912e-04 DD step 5372499 load imb.: force 21.9% Step Time Lambda 5372500 107450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03306e+03 1.20880e+04 3.51862e+01 9.00809e+01 -9.18279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46242e+04 -1.51922e+04 -1.26398e+05 3.13408e+04 -9.50571e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 4.56757e+01 1.93763e-04 DD step 5372999 load imb.: force 18.8% Step Time Lambda 5373000 107460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78160e+03 1.22129e+04 2.91217e+01 7.21423e+01 -9.10936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54370e+04 -1.51809e+04 -1.26616e+05 3.19157e+04 -9.47000e+04 Temperature Pressure (bar) Constr. rmsd 3.05289e+02 8.18394e+01 2.05742e-04 DD step 5373499 load imb.: force 20.3% Step Time Lambda 5373500 107470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00329e+03 1.23047e+04 1.66450e+01 8.25237e+01 -9.11156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44706e+04 -1.53559e+04 -1.25535e+05 3.17900e+04 -9.37451e+04 Temperature Pressure (bar) Constr. rmsd 3.04087e+02 -4.75646e+00 2.03335e-04 DD step 5373999 load imb.: force 19.3% Step Time Lambda 5374000 107480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21228e+03 1.23157e+04 2.83423e+01 7.06648e+01 -9.10477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50433e+04 -1.53151e+04 -1.25779e+05 3.14030e+04 -9.43761e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 -3.29843e+01 2.00739e-04 DD step 5374499 load imb.: force 21.0% Step Time Lambda 5374500 107490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07157e+03 1.20516e+04 2.26711e+01 5.32932e+01 -9.14147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42109e+04 -1.51741e+04 -1.25601e+05 3.09218e+04 -9.46789e+04 Temperature Pressure (bar) Constr. rmsd 2.95782e+02 -1.43406e+01 1.93322e-04 DD step 5374999 load imb.: force 24.0% Step Time Lambda 5375000 107500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93980e+03 1.23218e+04 3.61845e+01 5.92222e+01 -9.11012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46589e+04 -1.52112e+04 -1.25614e+05 3.12200e+04 -9.43943e+04 Temperature Pressure (bar) Constr. rmsd 2.98635e+02 -1.05537e+02 1.99834e-04 DD step 5375499 load imb.: force 18.8% Step Time Lambda 5375500 107510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97405e+03 1.22550e+04 3.74164e+01 4.83790e+01 -9.13997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.52210e+04 -1.25976e+05 3.11587e+04 -9.48170e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 -3.55672e+01 1.94645e-04 DD step 5375999 load imb.: force 19.2% Step Time Lambda 5376000 107520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09249e+03 1.20063e+04 3.69131e+01 4.38203e+01 -9.10682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44610e+04 -1.51319e+04 -1.25482e+05 3.13419e+04 -9.41397e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 3.75431e+00 2.03213e-04 DD step 5376499 load imb.: force 20.3% Step Time Lambda 5376500 107530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84731e+03 1.22318e+04 3.54489e+01 7.12474e+01 -9.09571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49315e+04 -1.51857e+04 -1.25888e+05 3.16858e+04 -9.42027e+04 Temperature Pressure (bar) Constr. rmsd 3.03090e+02 4.28456e+01 1.91092e-04 DD step 5376999 load imb.: force 17.5% Step Time Lambda 5377000 107540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15708e+03 1.24454e+04 2.21645e+01 5.32027e+01 -9.10915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51638e+04 -1.53128e+04 -1.25890e+05 3.13468e+04 -9.45436e+04 Temperature Pressure (bar) Constr. rmsd 2.99847e+02 4.50060e+01 1.91612e-04 DD step 5377499 load imb.: force 20.3% Step Time Lambda 5377500 107550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95523e+03 1.24145e+04 2.56498e+01 6.67939e+01 -9.08261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53570e+04 -1.53256e+04 -1.26046e+05 3.13290e+04 -9.47174e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 4.46746e+01 1.99781e-04 DD step 5377999 load imb.: force 19.3% Step Time Lambda 5378000 107560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90993e+03 1.24873e+04 3.11107e+01 7.41057e+01 -9.06842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54082e+04 -1.53703e+04 -1.25960e+05 3.13515e+04 -9.46088e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 -4.74484e+01 1.88479e-04 DD step 5378499 load imb.: force 17.9% Step Time Lambda 5378500 107570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98999e+03 1.24489e+04 2.53851e+01 6.58227e+01 -9.10359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49993e+04 -1.51550e+04 -1.25660e+05 3.15659e+04 -9.40942e+04 Temperature Pressure (bar) Constr. rmsd 3.01944e+02 -1.85575e+01 2.00832e-04 DD step 5378999 load imb.: force 21.9% Step Time Lambda 5379000 107580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97676e+03 1.25217e+04 2.80186e+01 6.63877e+01 -9.09653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49959e+04 -1.53443e+04 -1.25713e+05 3.15064e+04 -9.42062e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 -8.29064e+01 2.02953e-04 DD step 5379499 load imb.: force 16.6% Step Time Lambda 5379500 107590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11206e+03 1.22326e+04 3.03566e+01 6.25915e+01 -9.13686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46210e+04 -1.51448e+04 -1.25697e+05 3.12511e+04 -9.44456e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 -1.08418e+01 1.93062e-04 DD step 5379999 load imb.: force 19.9% Step Time Lambda 5380000 107600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02723e+03 1.24415e+04 2.34050e+01 5.82232e+01 -9.09002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49541e+04 -1.53183e+04 -1.25622e+05 3.12635e+04 -9.43588e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 8.92909e+01 2.08566e-04 DD step 5380499 load imb.: force 18.9% Step Time Lambda 5380500 107610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19313e+03 1.22921e+04 2.77347e+01 5.87995e+01 -9.09728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48993e+04 -1.53837e+04 -1.25684e+05 3.12910e+04 -9.43930e+04 Temperature Pressure (bar) Constr. rmsd 2.99314e+02 -2.89735e+00 1.99633e-04 DD step 5380999 load imb.: force 18.5% Step Time Lambda 5381000 107620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02257e+03 1.22440e+04 1.81131e+01 5.34999e+01 -9.05679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46677e+04 -1.52346e+04 -1.25132e+05 3.09215e+04 -9.42105e+04 Temperature Pressure (bar) Constr. rmsd 2.95779e+02 -8.74790e+01 1.93082e-04 DD step 5381499 load imb.: force 18.0% Step Time Lambda 5381500 107630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01869e+03 1.21227e+04 4.45099e+01 4.49171e+01 -9.10477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43729e+04 -1.52497e+04 -1.25440e+05 3.13428e+04 -9.40968e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 8.20454e+01 2.00248e-04 DD step 5381999 load imb.: force 19.2% Step Time Lambda 5382000 107640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19114e+03 1.20980e+04 2.28043e+01 8.08900e+01 -9.08517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52199e+04 -1.54045e+04 -1.26083e+05 3.13623e+04 -9.47209e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 2.10333e+01 1.92950e-04 DD step 5382499 load imb.: force 17.0% Step Time Lambda 5382500 107650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05780e+03 1.23399e+04 1.99608e+01 4.73874e+01 -9.08195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46431e+04 -1.51215e+04 -1.25119e+05 3.14543e+04 -9.36647e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 5.79105e+01 2.01101e-04 DD step 5382999 load imb.: force 18.5% Step Time Lambda 5383000 107660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22338e+03 1.22886e+04 2.44450e+01 8.34802e+01 -9.07758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45595e+04 -1.53522e+04 -1.25068e+05 3.15818e+04 -9.34858e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 -2.24360e+01 1.90072e-04 DD step 5383499 load imb.: force 18.9% Step Time Lambda 5383500 107670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87307e+03 1.20886e+04 2.37978e+01 5.67321e+01 -9.11001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47651e+04 -1.51285e+04 -1.25952e+05 3.12889e+04 -9.46627e+04 Temperature Pressure (bar) Constr. rmsd 2.99293e+02 -1.40460e+01 1.94481e-04 DD step 5383999 load imb.: force 21.2% Step Time Lambda 5384000 107680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28777e+03 1.23091e+04 1.73822e+01 3.40015e+01 -9.09409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50155e+04 -1.54427e+04 -1.25751e+05 3.12951e+04 -9.44557e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 6.57373e+01 2.04417e-04 DD step 5384499 load imb.: force 23.5% Step Time Lambda 5384500 107690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92861e+03 1.22359e+04 2.54075e+01 7.54407e+01 -9.09006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53388e+04 -1.52523e+04 -1.26226e+05 3.15093e+04 -9.47170e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 4.96413e+01 2.07277e-04 DD step 5384999 load imb.: force 19.0% Step Time Lambda 5385000 107700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95499e+03 1.21808e+04 3.14854e+01 7.18653e+01 -9.09340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46072e+04 -1.51056e+04 -1.25408e+05 3.08116e+04 -9.45960e+04 Temperature Pressure (bar) Constr. rmsd 2.94728e+02 -1.09876e+01 1.94669e-04 DD step 5385499 load imb.: force 20.3% Step Time Lambda 5385500 107710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31787e+03 1.25091e+04 4.31773e+01 5.87817e+01 -9.16977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50228e+04 -1.55660e+04 -1.26358e+05 3.18698e+04 -9.44877e+04 Temperature Pressure (bar) Constr. rmsd 3.04850e+02 5.58995e+01 1.98285e-04 DD step 5385999 load imb.: force 18.7% Step Time Lambda 5386000 107720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15257e+03 1.23415e+04 3.48360e+01 6.79368e+01 -9.06572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44826e+04 -1.52680e+04 -1.24811e+05 3.14855e+04 -9.33256e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 2.78667e+01 2.01784e-04 DD step 5386499 load imb.: force 18.7% Step Time Lambda 5386500 107730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91757e+03 1.23751e+04 2.91708e+01 5.79863e+01 -9.10693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50386e+04 -1.53003e+04 -1.26028e+05 3.17355e+04 -9.42928e+04 Temperature Pressure (bar) Constr. rmsd 3.03565e+02 -1.63918e+01 1.95466e-04 DD step 5386999 load imb.: force 24.3% Step Time Lambda 5387000 107740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99468e+03 1.22548e+04 2.52588e+01 4.67417e+01 -9.07293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51859e+04 -1.51694e+04 -1.25763e+05 3.15450e+04 -9.42182e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 7.84081e+01 2.04204e-04 DD step 5387499 load imb.: force 26.0% Step Time Lambda 5387500 107750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31332e+03 1.24008e+04 4.28470e+01 8.88715e+01 -9.14099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52432e+04 -1.54566e+04 -1.26264e+05 3.14832e+04 -9.47806e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 1.19957e+02 2.04723e-04 DD step 5387999 load imb.: force 21.0% Step Time Lambda 5388000 107760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97237e+03 1.20890e+04 4.27028e+01 8.07707e+01 -9.10480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39585e+04 -1.53099e+04 -1.25132e+05 3.09554e+04 -9.41762e+04 Temperature Pressure (bar) Constr. rmsd 2.96103e+02 -1.54520e+01 1.92828e-04 DD step 5388499 load imb.: force 17.8% Step Time Lambda 5388500 107770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02838e+03 1.21904e+04 6.15398e+01 7.83432e+01 -9.07929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50831e+04 -1.53812e+04 -1.25898e+05 3.14752e+04 -9.44233e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 -5.98275e+00 1.92432e-04 DD step 5388999 load imb.: force 19.0% Step Time Lambda 5389000 107780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04047e+03 1.21372e+04 3.00860e+01 5.50165e+01 -9.11334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51932e+04 -1.52345e+04 -1.26298e+05 3.11780e+04 -9.51203e+04 Temperature Pressure (bar) Constr. rmsd 2.98233e+02 4.97806e+01 2.02866e-04 DD step 5389499 load imb.: force 23.7% Step Time Lambda 5389500 107790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09636e+03 1.21728e+04 1.46614e+01 7.04639e+01 -9.07962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46334e+04 -1.52322e+04 -1.25308e+05 3.13622e+04 -9.39454e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 1.01751e+02 1.97933e-04 DD step 5389999 load imb.: force 20.8% Step Time Lambda 5390000 107800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92724e+03 1.22587e+04 3.22750e+01 6.93471e+01 -9.11355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50953e+04 -1.53274e+04 -1.26271e+05 3.13237e+04 -9.49470e+04 Temperature Pressure (bar) Constr. rmsd 2.99626e+02 1.03097e+01 2.01630e-04 DD step 5390499 load imb.: force 19.3% Step Time Lambda 5390500 107810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01560e+03 1.23101e+04 3.24324e+01 6.71367e+01 -9.14414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48371e+04 -1.52461e+04 -1.26099e+05 3.15268e+04 -9.45725e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 -3.23255e+01 2.05294e-04 DD step 5390999 load imb.: force 17.3% Step Time Lambda 5391000 107820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97620e+03 1.22290e+04 3.87569e+01 8.71222e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38749e+04 -1.50856e+04 -1.24826e+05 3.08514e+04 -9.39741e+04 Temperature Pressure (bar) Constr. rmsd 2.95109e+02 -3.64633e+01 1.99838e-04 DD step 5391499 load imb.: force 16.5% Step Time Lambda 5391500 107830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98645e+03 1.22958e+04 4.00988e+01 4.58753e+01 -9.11284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48861e+04 -1.52497e+04 -1.25896e+05 3.14481e+04 -9.44478e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 4.67597e+01 1.94797e-04 DD step 5391999 load imb.: force 17.9% Step Time Lambda 5392000 107840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97337e+03 1.22079e+04 2.79619e+01 8.39237e+01 -9.10415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46904e+04 -1.52876e+04 -1.25726e+05 3.11235e+04 -9.46029e+04 Temperature Pressure (bar) Constr. rmsd 2.97711e+02 -2.05453e+01 1.92154e-04 DD step 5392499 load imb.: force 18.7% Step Time Lambda 5392500 107850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18026e+03 1.23840e+04 3.27378e+01 5.50501e+01 -9.07956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52942e+04 -1.53950e+04 -1.25833e+05 3.11005e+04 -9.47321e+04 Temperature Pressure (bar) Constr. rmsd 2.97492e+02 1.04875e+02 1.94349e-04 DD step 5392999 load imb.: force 19.8% Step Time Lambda 5393000 107860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25996e+03 1.20222e+04 2.32969e+01 6.61618e+01 -9.15701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43701e+04 -1.51876e+04 -1.25756e+05 3.11776e+04 -9.45787e+04 Temperature Pressure (bar) Constr. rmsd 2.98229e+02 1.37767e+01 1.89044e-04 DD step 5393499 load imb.: force 21.8% Step Time Lambda 5393500 107870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00409e+03 1.21516e+04 4.18863e+01 6.59911e+01 -9.10647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47412e+04 -1.51758e+04 -1.25718e+05 3.13413e+04 -9.43769e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 1.28802e+01 1.99506e-04 DD step 5393999 load imb.: force 21.6% Step Time Lambda 5394000 107880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21816e+03 1.22642e+04 2.25929e+01 7.63989e+01 -9.13416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45658e+04 -1.53640e+04 -1.25690e+05 3.15430e+04 -9.41471e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 4.59937e+01 1.99879e-04 DD step 5394499 load imb.: force 19.3% Step Time Lambda 5394500 107890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09252e+03 1.23376e+04 4.87579e+01 5.80240e+01 -9.07559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48699e+04 -1.52967e+04 -1.25386e+05 3.14342e+04 -9.39514e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 9.16101e+01 2.06298e-04 DD step 5394999 load imb.: force 20.3% Step Time Lambda 5395000 107900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20400e+03 1.21783e+04 3.82756e+01 5.75927e+01 -9.10794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50048e+04 -1.53112e+04 -1.25917e+05 3.14296e+04 -9.44876e+04 Temperature Pressure (bar) Constr. rmsd 3.00639e+02 -6.87210e+01 2.05894e-04 DD step 5395499 load imb.: force 19.4% Step Time Lambda 5395500 107910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04741e+03 1.20258e+04 2.43406e+01 7.64159e+01 -9.08754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46728e+04 -1.52354e+04 -1.25610e+05 3.15151e+04 -9.40947e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 2.89620e+01 1.98817e-04 DD step 5395999 load imb.: force 19.4% Step Time Lambda 5396000 107920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13096e+03 1.22517e+04 2.09175e+01 4.16615e+01 -9.09205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46588e+04 -1.52748e+04 -1.25409e+05 3.09370e+04 -9.44719e+04 Temperature Pressure (bar) Constr. rmsd 2.95927e+02 1.77280e+01 1.92867e-04 DD step 5396499 load imb.: force 23.0% Step Time Lambda 5396500 107930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14016e+03 1.23365e+04 3.79256e+01 6.20989e+01 -9.14674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44064e+04 -1.51945e+04 -1.25492e+05 3.12583e+04 -9.42333e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 1.53693e+01 2.01278e-04 DD step 5396999 load imb.: force 21.8% Step Time Lambda 5397000 107940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17049e+03 1.21533e+04 3.43183e+01 4.04519e+01 -9.09160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49343e+04 -1.53384e+04 -1.25790e+05 3.12192e+04 -9.45709e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 1.24082e+01 2.02425e-04 DD step 5397499 load imb.: force 19.9% Step Time Lambda 5397500 107950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08280e+03 1.22749e+04 2.28780e+01 7.59233e+01 -9.17684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49044e+04 -1.52523e+04 -1.26469e+05 3.12305e+04 -9.52382e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 -1.56197e+01 1.98768e-04 DD step 5397999 load imb.: force 20.7% Step Time Lambda 5398000 107960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99057e+03 1.22176e+04 3.47548e+01 6.38360e+01 -9.09885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48199e+04 -1.53058e+04 -1.25807e+05 3.12986e+04 -9.45087e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 -2.44893e+00 1.99349e-04 DD step 5398499 load imb.: force 17.9% Step Time Lambda 5398500 107970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94074e+03 1.22407e+04 2.89566e+01 6.21324e+01 -9.10802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43843e+04 -1.52640e+04 -1.25456e+05 3.13858e+04 -9.40701e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 3.83102e+01 2.02317e-04 DD step 5398999 load imb.: force 19.7% Step Time Lambda 5399000 107980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88484e+03 1.21141e+04 2.25607e+01 7.38264e+01 -9.09926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50028e+04 -1.52104e+04 -1.26110e+05 3.13756e+04 -9.47348e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 8.62204e+01 1.95750e-04 DD step 5399499 load imb.: force 19.9% Step Time Lambda 5399500 107990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88812e+03 1.23692e+04 3.52459e+01 4.78895e+01 -9.10645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46873e+04 -1.52623e+04 -1.25674e+05 3.15917e+04 -9.40820e+04 Temperature Pressure (bar) Constr. rmsd 3.02190e+02 -4.49716e+01 1.98084e-04 DD step 5399999 load imb.: force 19.8% Step Time Lambda 5400000 108000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92165e+03 1.23595e+04 2.69608e+01 4.59630e+01 -9.10828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50128e+04 -1.52192e+04 -1.25961e+05 3.10620e+04 -9.48986e+04 Temperature Pressure (bar) Constr. rmsd 2.97123e+02 2.02241e+01 1.98404e-04 DD step 5400499 load imb.: force 24.5% Step Time Lambda 5400500 108010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24006e+03 1.20647e+04 2.84526e+01 5.39249e+01 -9.15150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48163e+04 -1.53708e+04 -1.26315e+05 3.12968e+04 -9.50181e+04 Temperature Pressure (bar) Constr. rmsd 2.99369e+02 1.80215e+01 1.86633e-04 DD step 5400999 load imb.: force 19.1% Step Time Lambda 5401000 108020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12629e+03 1.22992e+04 3.43828e+01 5.91730e+01 -9.12319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50962e+04 -1.54450e+04 -1.26254e+05 3.16620e+04 -9.45921e+04 Temperature Pressure (bar) Constr. rmsd 3.02863e+02 8.45793e+01 2.08391e-04 DD step 5401499 load imb.: force 20.6% Step Time Lambda 5401500 108030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28225e+03 1.21505e+04 3.86596e+01 5.95544e+01 -9.13429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47002e+04 -1.52025e+04 -1.25715e+05 3.11207e+04 -9.45939e+04 Temperature Pressure (bar) Constr. rmsd 2.97685e+02 2.03657e+01 1.87866e-04 DD step 5401999 load imb.: force 18.5% Step Time Lambda 5402000 108040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04350e+03 1.22951e+04 2.54195e+01 6.29180e+01 -9.14165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49554e+04 -1.53272e+04 -1.26272e+05 3.12411e+04 -9.50312e+04 Temperature Pressure (bar) Constr. rmsd 2.98836e+02 -8.00095e+01 1.93935e-04 DD step 5402499 load imb.: force 19.6% Step Time Lambda 5402500 108050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10869e+03 1.23832e+04 2.26286e+01 6.34625e+01 -9.08833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51370e+04 -1.53740e+04 -1.25816e+05 3.14187e+04 -9.43977e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 -1.21555e+02 1.99975e-04 DD step 5402999 load imb.: force 17.1% Step Time Lambda 5403000 108060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95376e+03 1.21941e+04 3.18317e+01 5.65429e+01 -9.14529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50880e+04 -1.52658e+04 -1.26570e+05 3.13190e+04 -9.52515e+04 Temperature Pressure (bar) Constr. rmsd 2.99581e+02 6.60746e+01 1.91904e-04 DD step 5403499 load imb.: force 18.3% Step Time Lambda 5403500 108070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13579e+03 1.20207e+04 3.13006e+01 5.49434e+01 -9.14352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46805e+04 -1.51637e+04 -1.26037e+05 3.15053e+04 -9.45314e+04 Temperature Pressure (bar) Constr. rmsd 3.01364e+02 -1.30207e+01 2.00887e-04 DD step 5403999 load imb.: force 18.7% Step Time Lambda 5404000 108080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02872e+03 1.21734e+04 1.61831e+01 7.04089e+01 -9.13226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43521e+04 -1.51951e+04 -1.25581e+05 3.17186e+04 -9.38625e+04 Temperature Pressure (bar) Constr. rmsd 3.03404e+02 -5.08945e+01 1.83674e-04 DD step 5404499 load imb.: force 19.2% Step Time Lambda 5404500 108090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92162e+03 1.22303e+04 3.24274e+01 5.86965e+01 -9.06970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48119e+04 -1.53031e+04 -1.25569e+05 3.15204e+04 -9.40487e+04 Temperature Pressure (bar) Constr. rmsd 3.01508e+02 -2.02237e+00 2.12696e-04 DD step 5404999 load imb.: force 19.9% Step Time Lambda 5405000 108100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94769e+03 1.22013e+04 2.63574e+01 6.32904e+01 -9.10308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43798e+04 -1.51746e+04 -1.25347e+05 3.08434e+04 -9.45031e+04 Temperature Pressure (bar) Constr. rmsd 2.95033e+02 6.25407e+01 1.89397e-04 DD step 5405499 load imb.: force 17.6% Step Time Lambda 5405500 108110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01325e+03 1.23118e+04 3.14049e+01 6.18064e+01 -9.12724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46024e+04 -1.53012e+04 -1.25758e+05 3.18390e+04 -9.39189e+04 Temperature Pressure (bar) Constr. rmsd 3.04555e+02 -4.70441e+00 1.92506e-04 DD step 5405999 load imb.: force 18.9% Step Time Lambda 5406000 108120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04709e+03 1.22108e+04 4.44683e+01 5.47078e+01 -9.12151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47224e+04 -1.52708e+04 -1.25851e+05 3.11300e+04 -9.47212e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 -9.67776e+01 1.88942e-04 DD step 5406499 load imb.: force 18.6% Step Time Lambda 5406500 108130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06511e+03 1.21989e+04 2.86339e+01 7.27772e+01 -9.13661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46638e+04 -1.52744e+04 -1.25939e+05 3.04563e+04 -9.54826e+04 Temperature Pressure (bar) Constr. rmsd 2.91330e+02 -3.50746e+01 1.91495e-04 Writing checkpoint, step 5406800 at Thu Nov 27 18:32:35 2014 DD step 5406999 load imb.: force 18.8% Step Time Lambda 5407000 108140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01978e+03 1.21497e+04 3.16666e+01 7.14738e+01 -9.10777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43650e+04 -1.50999e+04 -1.25270e+05 3.10408e+04 -9.42292e+04 Temperature Pressure (bar) Constr. rmsd 2.96920e+02 -9.51549e+00 1.85883e-04 DD step 5407499 load imb.: force 15.9% Step Time Lambda 5407500 108150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96706e+03 1.24786e+04 2.57555e+01 5.21197e+01 -9.13805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45440e+04 -1.52701e+04 -1.25671e+05 3.17298e+04 -9.39413e+04 Temperature Pressure (bar) Constr. rmsd 3.03511e+02 1.04676e+02 1.95571e-04 DD step 5407999 load imb.: force 17.4% Step Time Lambda 5408000 108160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34216e+03 1.23181e+04 3.93891e+01 9.03699e+01 -9.09603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53880e+04 -1.54936e+04 -1.26052e+05 3.10158e+04 -9.50361e+04 Temperature Pressure (bar) Constr. rmsd 2.96681e+02 1.13534e+02 2.05247e-04 DD step 5408499 load imb.: force 23.5% Step Time Lambda 5408500 108170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04952e+03 1.22340e+04 2.95129e+01 6.14638e+01 -9.10867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50219e+04 -1.54306e+04 -1.26165e+05 3.13940e+04 -9.47707e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 4.46281e+01 2.05037e-04 DD step 5408999 load imb.: force 19.3% Step Time Lambda 5409000 108180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14954e+03 1.22792e+04 3.00634e+01 3.59957e+01 -9.05428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42846e+04 -1.52503e+04 -1.24583e+05 3.14723e+04 -9.31105e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 -9.60947e+01 1.96372e-04 DD step 5409499 load imb.: force 17.3% Step Time Lambda 5409500 108190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98933e+03 1.22330e+04 2.02413e+01 5.08532e+01 -9.09811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45704e+04 -1.53419e+04 -1.25600e+05 3.13055e+04 -9.42945e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 -5.82576e+01 2.08456e-04 DD step 5409999 load imb.: force 18.9% Step Time Lambda 5410000 108200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08832e+03 1.21914e+04 2.43457e+01 6.61074e+01 -9.12132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46488e+04 -1.53029e+04 -1.25795e+05 3.11301e+04 -9.46646e+04 Temperature Pressure (bar) Constr. rmsd 2.97774e+02 1.75652e+01 1.87757e-04 DD step 5410499 load imb.: force 18.0% Step Time Lambda 5410500 108210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20033e+03 1.19592e+04 2.38335e+01 6.08239e+01 -9.08755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46152e+04 -1.52194e+04 -1.25466e+05 3.16190e+04 -9.38469e+04 Temperature Pressure (bar) Constr. rmsd 3.02452e+02 -5.95604e+00 1.96187e-04 DD step 5410999 load imb.: force 20.3% Step Time Lambda 5411000 108220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19037e+03 1.19575e+04 3.73471e+01 4.27086e+01 -9.06898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45946e+04 -1.51433e+04 -1.25200e+05 3.11096e+04 -9.40901e+04 Temperature Pressure (bar) Constr. rmsd 2.97578e+02 9.53031e+01 2.06681e-04 DD step 5411499 load imb.: force 18.1% Step Time Lambda 5411500 108230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88146e+03 1.21442e+04 2.36049e+01 6.13403e+01 -9.07338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45110e+04 -1.52641e+04 -1.25398e+05 3.20801e+04 -9.33182e+04 Temperature Pressure (bar) Constr. rmsd 3.06862e+02 4.05287e+01 2.02817e-04 DD step 5411999 load imb.: force 24.2% Step Time Lambda 5412000 108240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81620e+03 1.21894e+04 1.91387e+01 5.27091e+01 -9.16671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45269e+04 -1.51111e+04 -1.26228e+05 3.13122e+04 -9.49154e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 -1.04413e+02 2.00093e-04 DD step 5412499 load imb.: force 22.3% Step Time Lambda 5412500 108250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84466e+03 1.22085e+04 1.57696e+01 4.62020e+01 -9.05627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45673e+04 -1.51339e+04 -1.25149e+05 3.15629e+04 -9.35858e+04 Temperature Pressure (bar) Constr. rmsd 3.01915e+02 -5.98208e+01 1.94440e-04 DD step 5412999 load imb.: force 20.9% Step Time Lambda 5413000 108260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09970e+03 1.22259e+04 2.89918e+01 7.06764e+01 -9.08468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46062e+04 -1.52294e+04 -1.25257e+05 3.15578e+04 -9.36993e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 -1.13637e+01 1.97126e-04 DD step 5413499 load imb.: force 19.0% Step Time Lambda 5413500 108270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21402e+03 1.20728e+04 3.06826e+01 6.60761e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49663e+04 -1.52753e+04 -1.26142e+05 3.11102e+04 -9.50323e+04 Temperature Pressure (bar) Constr. rmsd 2.97584e+02 7.56163e+00 1.92834e-04 DD step 5413999 load imb.: force 20.3% Step Time Lambda 5414000 108280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38253e+03 1.22591e+04 2.08093e+01 5.29543e+01 -9.14206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51191e+04 -1.53238e+04 -1.26148e+05 3.18634e+04 -9.42848e+04 Temperature Pressure (bar) Constr. rmsd 3.04789e+02 5.66024e+01 2.05753e-04 DD step 5414499 load imb.: force 16.3% Step Time Lambda 5414500 108290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94314e+03 1.20168e+04 2.48899e+01 5.82669e+01 -9.06789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44774e+04 -1.50772e+04 -1.25190e+05 3.11130e+04 -9.40774e+04 Temperature Pressure (bar) Constr. rmsd 2.97611e+02 -5.47606e+01 1.95688e-04 DD step 5414999 load imb.: force 21.2% Step Time Lambda 5415000 108300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09014e+03 1.23237e+04 2.58004e+01 4.64373e+01 -9.15544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44778e+04 -1.52708e+04 -1.25817e+05 3.10110e+04 -9.48059e+04 Temperature Pressure (bar) Constr. rmsd 2.96635e+02 3.00657e+01 1.86348e-04 DD step 5415499 load imb.: force 21.0% Step Time Lambda 5415500 108310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03834e+03 1.21513e+04 2.61308e+01 5.57101e+01 -9.16503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50270e+04 -1.50293e+04 -1.26435e+05 3.17278e+04 -9.47073e+04 Temperature Pressure (bar) Constr. rmsd 3.03492e+02 7.37749e+01 1.94142e-04 DD step 5415999 load imb.: force 18.6% Step Time Lambda 5416000 108320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95658e+03 1.22003e+04 2.69757e+01 4.88397e+01 -9.05778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44121e+04 -1.52539e+04 -1.25011e+05 3.18611e+04 -9.31501e+04 Temperature Pressure (bar) Constr. rmsd 3.04767e+02 -7.38812e+01 1.92325e-04 DD step 5416499 load imb.: force 18.8% Step Time Lambda 5416500 108330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02403e+03 1.23933e+04 2.96134e+01 4.92312e+01 -9.20747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47484e+04 -1.53361e+04 -1.26663e+05 3.12576e+04 -9.54054e+04 Temperature Pressure (bar) Constr. rmsd 2.98994e+02 -4.39322e+01 2.11069e-04 DD step 5416999 load imb.: force 21.3% Step Time Lambda 5417000 108340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97505e+03 1.21053e+04 2.24809e+01 8.70373e+01 -9.20031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43372e+04 -1.51173e+04 -1.26268e+05 3.11831e+04 -9.50846e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 6.58023e+01 1.87375e-04 DD step 5417499 load imb.: force 24.1% Step Time Lambda 5417500 108350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29965e+03 1.23409e+04 4.26503e+01 8.80688e+01 -9.09780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48633e+04 -1.53553e+04 -1.25425e+05 3.12095e+04 -9.42158e+04 Temperature Pressure (bar) Constr. rmsd 2.98535e+02 -2.38926e+01 1.98095e-04 DD step 5417999 load imb.: force 16.8% Step Time Lambda 5418000 108360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10981e+03 1.23824e+04 3.37319e+01 5.89210e+01 -9.11552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51788e+04 -1.53039e+04 -1.26053e+05 3.17255e+04 -9.43276e+04 Temperature Pressure (bar) Constr. rmsd 3.03470e+02 -7.97185e+00 1.94372e-04 DD step 5418499 load imb.: force 19.8% Step Time Lambda 5418500 108370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82881e+03 1.24368e+04 2.79736e+01 6.50126e+01 -9.09715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50255e+04 -1.53233e+04 -1.25962e+05 3.15626e+04 -9.43991e+04 Temperature Pressure (bar) Constr. rmsd 3.01911e+02 -1.12323e+02 1.99925e-04 DD step 5418999 load imb.: force 20.9% Step Time Lambda 5419000 108380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18278e+03 1.24565e+04 2.08602e+01 7.61920e+01 -9.12422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57588e+04 -1.54195e+04 -1.26684e+05 3.14774e+04 -9.52067e+04 Temperature Pressure (bar) Constr. rmsd 3.01096e+02 6.55394e+01 1.93332e-04 DD step 5419499 load imb.: force 18.3% Step Time Lambda 5419500 108390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99952e+03 1.23883e+04 2.16530e+01 6.14394e+01 -9.07469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50838e+04 -1.53643e+04 -1.25724e+05 3.15654e+04 -9.41587e+04 Temperature Pressure (bar) Constr. rmsd 3.01938e+02 1.64511e+01 2.08801e-04 DD step 5419999 load imb.: force 22.6% Step Time Lambda 5420000 108400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13743e+03 1.23272e+04 3.03825e+01 1.20114e+02 -9.06669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48990e+04 -1.52473e+04 -1.25198e+05 3.15201e+04 -9.36780e+04 Temperature Pressure (bar) Constr. rmsd 3.01505e+02 9.35164e+01 1.96049e-04 DD step 5420499 load imb.: force 18.4% Step Time Lambda 5420500 108410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03565e+03 1.23307e+04 2.46283e+01 5.82608e+01 -9.06510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45775e+04 -1.52008e+04 -1.24980e+05 3.14394e+04 -9.35407e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 6.23438e+00 1.95009e-04 DD step 5420999 load imb.: force 17.9% Step Time Lambda 5421000 108420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94791e+03 1.24002e+04 3.22377e+01 5.11594e+01 -9.09122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47224e+04 -1.54011e+04 -1.25604e+05 3.13740e+04 -9.42301e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 -1.03105e+02 2.05093e-04 DD step 5421499 load imb.: force 18.5% Step Time Lambda 5421500 108430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93554e+03 1.23602e+04 3.66096e+01 5.28590e+01 -9.11468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54651e+04 -1.52453e+04 -1.26472e+05 3.13171e+04 -9.51549e+04 Temperature Pressure (bar) Constr. rmsd 2.99564e+02 1.12491e+01 1.98297e-04 DD step 5421999 load imb.: force 17.4% Step Time Lambda 5422000 108440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23825e+03 1.23248e+04 2.86134e+01 6.29907e+01 -9.15946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51269e+04 -1.54218e+04 -1.26489e+05 3.16632e+04 -9.48255e+04 Temperature Pressure (bar) Constr. rmsd 3.02874e+02 -3.21748e+01 1.92552e-04 DD step 5422499 load imb.: force 20.7% Step Time Lambda 5422500 108450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26101e+03 1.21937e+04 3.08210e+01 7.25093e+01 -9.13951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46894e+04 -1.53539e+04 -1.25880e+05 3.13889e+04 -9.44915e+04 Temperature Pressure (bar) Constr. rmsd 3.00250e+02 4.05297e+01 1.92896e-04 DD step 5422999 load imb.: force 16.2% Step Time Lambda 5423000 108460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12600e+03 1.23923e+04 3.52194e+01 5.47654e+01 -9.13793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50480e+04 -1.54177e+04 -1.26237e+05 3.17733e+04 -9.44633e+04 Temperature Pressure (bar) Constr. rmsd 3.03927e+02 -3.17238e+01 1.92627e-04 DD step 5423499 load imb.: force 17.7% Step Time Lambda 5423500 108470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07919e+03 1.23471e+04 3.24337e+01 5.80711e+01 -9.15137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43134e+04 -1.50574e+04 -1.25368e+05 3.12179e+04 -9.41498e+04 Temperature Pressure (bar) Constr. rmsd 2.98614e+02 -1.39224e+01 1.94808e-04 DD step 5423999 load imb.: force 19.9% Step Time Lambda 5424000 108480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94939e+03 1.22192e+04 2.61311e+01 4.85085e+01 -9.08955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45067e+04 -1.52700e+04 -1.25429e+05 3.13702e+04 -9.40587e+04 Temperature Pressure (bar) Constr. rmsd 3.00072e+02 -3.94531e+00 1.96810e-04 DD step 5424499 load imb.: force 19.9% Step Time Lambda 5424500 108490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86565e+03 1.21917e+04 2.35298e+01 5.44979e+01 -9.12735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45910e+04 -1.52771e+04 -1.26006e+05 3.11593e+04 -9.48470e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 -5.07335e+01 1.89345e-04 DD step 5424999 load imb.: force 20.4% Step Time Lambda 5425000 108500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11929e+03 1.21923e+04 2.32826e+01 7.86433e+01 -9.08834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54288e+04 -1.52254e+04 -1.26124e+05 3.15044e+04 -9.46197e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 3.57709e+00 1.90210e-04 DD step 5425499 load imb.: force 22.6% Step Time Lambda 5425500 108510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00873e+03 1.23972e+04 2.14683e+01 8.05788e+01 -9.17872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46254e+04 -1.52630e+04 -1.26168e+05 3.14681e+04 -9.46995e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 4.71600e+01 1.92211e-04 DD step 5425999 load imb.: force 20.2% Step Time Lambda 5426000 108520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07770e+03 1.21972e+04 2.74020e+01 7.44730e+01 -9.11943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45384e+04 -1.52840e+04 -1.25640e+05 3.11471e+04 -9.44928e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 2.11290e+01 1.84491e-04 DD step 5426499 load imb.: force 23.0% Step Time Lambda 5426500 108530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06917e+03 1.21647e+04 3.06788e+01 6.58299e+01 -9.13609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44860e+04 -1.50973e+04 -1.25614e+05 3.15993e+04 -9.40146e+04 Temperature Pressure (bar) Constr. rmsd 3.02263e+02 -1.36393e+02 1.96013e-04 DD step 5426999 load imb.: force 18.4% Step Time Lambda 5427000 108540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13494e+03 1.20483e+04 2.28377e+01 5.88759e+01 -9.09149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39556e+04 -1.52237e+04 -1.24829e+05 3.10362e+04 -9.37930e+04 Temperature Pressure (bar) Constr. rmsd 2.96876e+02 -2.59398e+01 1.90414e-04 DD step 5427499 load imb.: force 19.6% Step Time Lambda 5427500 108550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88508e+03 1.22387e+04 2.15935e+01 6.08170e+01 -9.08729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50004e+04 -1.51406e+04 -1.25808e+05 3.10523e+04 -9.47554e+04 Temperature Pressure (bar) Constr. rmsd 2.97030e+02 4.46664e+01 1.99982e-04 DD step 5427999 load imb.: force 19.0% Step Time Lambda 5428000 108560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04146e+03 1.22233e+04 3.60556e+01 6.27569e+01 -9.11005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47585e+04 -1.53342e+04 -1.25830e+05 3.13006e+04 -9.45289e+04 Temperature Pressure (bar) Constr. rmsd 2.99406e+02 -1.72777e+01 2.06158e-04 DD step 5428499 load imb.: force 20.8% Step Time Lambda 5428500 108570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19442e+03 1.20845e+04 2.48915e+01 5.87723e+01 -9.13930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48429e+04 -1.52492e+04 -1.26123e+05 3.14358e+04 -9.46869e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 6.44242e+01 1.80363e-04 DD step 5428999 load imb.: force 18.6% Step Time Lambda 5429000 108580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01294e+03 1.22800e+04 3.01627e+01 7.12924e+01 -9.10136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51475e+04 -1.52787e+04 -1.26045e+05 3.19465e+04 -9.40989e+04 Temperature Pressure (bar) Constr. rmsd 3.05584e+02 -2.99831e+01 2.01134e-04 DD step 5429499 load imb.: force 21.6% Step Time Lambda 5429500 108590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05835e+03 1.21548e+04 3.04901e+01 5.10796e+01 -9.05918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50633e+04 -1.53390e+04 -1.25699e+05 3.18064e+04 -9.38931e+04 Temperature Pressure (bar) Constr. rmsd 3.04243e+02 2.09229e+01 1.95868e-04 DD step 5429999 load imb.: force 18.7% Step Time Lambda 5430000 108600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04412e+03 1.22094e+04 2.84890e+01 5.33495e+01 -9.10466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56884e+04 -1.53106e+04 -1.26710e+05 3.16657e+04 -9.50446e+04 Temperature Pressure (bar) Constr. rmsd 3.02898e+02 6.36134e+01 1.98691e-04 DD step 5430499 load imb.: force 19.0% Step Time Lambda 5430500 108610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04929e+03 1.22611e+04 2.53889e+01 6.21463e+01 -9.10860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43504e+04 -1.52822e+04 -1.25321e+05 3.13134e+04 -9.40072e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 -1.37956e+00 1.98764e-04 DD step 5430999 load imb.: force 22.1% Step Time Lambda 5431000 108620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86622e+03 1.22179e+04 3.61237e+01 6.50784e+01 -9.10702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47375e+04 -1.52663e+04 -1.25889e+05 3.09114e+04 -9.49773e+04 Temperature Pressure (bar) Constr. rmsd 2.95682e+02 -6.53049e+00 1.98571e-04 DD step 5431499 load imb.: force 19.9% Step Time Lambda 5431500 108630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95548e+03 1.23069e+04 2.85369e+01 5.55705e+01 -9.10136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51648e+04 -1.51888e+04 -1.26021e+05 3.16867e+04 -9.43341e+04 Temperature Pressure (bar) Constr. rmsd 3.03098e+02 -6.88982e+01 2.05793e-04 DD step 5431999 load imb.: force 19.2% Step Time Lambda 5432000 108640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93046e+03 1.23390e+04 2.74244e+01 9.41609e+01 -9.15195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40172e+04 -1.50753e+04 -1.25221e+05 3.16761e+04 -9.35449e+04 Temperature Pressure (bar) Constr. rmsd 3.02997e+02 1.63774e+00 1.77170e-04 DD step 5432499 load imb.: force 22.6% Step Time Lambda 5432500 108650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91615e+03 1.22806e+04 5.01655e+01 4.39090e+01 -9.13353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45204e+04 -1.52388e+04 -1.25804e+05 3.12274e+04 -9.45762e+04 Temperature Pressure (bar) Constr. rmsd 2.98706e+02 -2.40336e+01 1.85410e-04 DD step 5432999 load imb.: force 19.4% Step Time Lambda 5433000 108660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03433e+03 1.22621e+04 3.73003e+01 8.70480e+01 -9.09752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49333e+04 -1.52839e+04 -1.25772e+05 3.14845e+04 -9.42871e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 -1.16906e+01 2.03742e-04 DD step 5433499 load imb.: force 21.3% Step Time Lambda 5433500 108670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05559e+03 1.22328e+04 4.15662e+01 6.89737e+01 -9.10020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48102e+04 -1.52225e+04 -1.25636e+05 3.12692e+04 -9.43666e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 -3.38240e+01 1.94345e-04 DD step 5433999 load imb.: force 19.0% Step Time Lambda 5434000 108680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96001e+03 1.23083e+04 3.18334e+01 6.38334e+01 -9.06921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47430e+04 -1.52106e+04 -1.25282e+05 3.09824e+04 -9.42994e+04 Temperature Pressure (bar) Constr. rmsd 2.96361e+02 -4.08287e+01 1.89692e-04 DD step 5434499 load imb.: force 17.7% Step Time Lambda 5434500 108690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82290e+03 1.24676e+04 3.77119e+01 6.70486e+01 -9.05619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57047e+04 -1.53335e+04 -1.26205e+05 3.12160e+04 -9.49889e+04 Temperature Pressure (bar) Constr. rmsd 2.98596e+02 8.01551e+01 1.97409e-04 DD step 5434999 load imb.: force 22.3% Step Time Lambda 5435000 108700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98025e+03 1.22039e+04 3.83991e+01 4.47200e+01 -9.13501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46941e+04 -1.52440e+04 -1.26021e+05 3.15293e+04 -9.44916e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 -2.62028e+01 2.00796e-04 DD step 5435499 load imb.: force 17.6% Step Time Lambda 5435500 108710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25350e+03 1.21591e+04 3.40408e+01 6.18292e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45988e+04 -1.52630e+04 -1.25584e+05 3.16509e+04 -9.39329e+04 Temperature Pressure (bar) Constr. rmsd 3.02756e+02 -5.23299e+01 2.10660e-04 DD step 5435999 load imb.: force 17.9% Step Time Lambda 5436000 108720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08528e+03 1.21928e+04 3.57626e+01 4.92964e+01 -9.04340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57709e+04 -1.53351e+04 -1.26177e+05 3.13577e+04 -9.48192e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 4.92915e+01 1.88934e-04 DD step 5436499 load imb.: force 21.4% Step Time Lambda 5436500 108730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07492e+03 1.23172e+04 4.29298e+01 6.76509e+01 -9.14791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48178e+04 -1.54562e+04 -1.26250e+05 3.12761e+04 -9.49743e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 2.19514e+01 1.96445e-04 DD step 5436999 load imb.: force 20.1% Step Time Lambda 5437000 108740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21773e+03 1.22349e+04 3.10150e+01 5.68507e+01 -9.13295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48571e+04 -1.54684e+04 -1.26114e+05 3.09172e+04 -9.51972e+04 Temperature Pressure (bar) Constr. rmsd 2.95738e+02 -1.23748e+02 1.97116e-04 DD step 5437499 load imb.: force 19.3% Step Time Lambda 5437500 108750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92440e+03 1.22712e+04 5.39256e+01 9.41794e+01 -9.15782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46558e+04 -1.51750e+04 -1.26065e+05 3.18510e+04 -9.42144e+04 Temperature Pressure (bar) Constr. rmsd 3.04670e+02 -1.13322e+02 1.97902e-04 DD step 5437999 load imb.: force 20.5% Step Time Lambda 5438000 108760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03271e+03 1.23569e+04 3.70017e+01 7.07203e+01 -9.09766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50951e+04 -1.51774e+04 -1.25752e+05 3.12442e+04 -9.45075e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 -3.55424e+01 1.90570e-04 DD step 5438499 load imb.: force 20.9% Step Time Lambda 5438500 108770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05287e+03 1.24356e+04 3.13955e+01 7.74607e+01 -9.14071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58949e+04 -1.54874e+04 -1.27192e+05 3.09560e+04 -9.62359e+04 Temperature Pressure (bar) Constr. rmsd 2.96110e+02 -7.04820e+01 2.01138e-04 DD step 5438999 load imb.: force 19.3% Step Time Lambda 5439000 108780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06510e+03 1.23389e+04 2.66643e+01 7.36262e+01 -9.12704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55475e+04 -1.53336e+04 -1.26647e+05 3.13415e+04 -9.53057e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 2.42988e+01 1.93668e-04 DD step 5439499 load imb.: force 19.0% Step Time Lambda 5439500 108790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02596e+03 1.23013e+04 3.48528e+01 5.49743e+01 -9.10388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49835e+04 -1.52646e+04 -1.25870e+05 3.18321e+04 -9.40378e+04 Temperature Pressure (bar) Constr. rmsd 3.04490e+02 2.96386e+01 1.99928e-04 DD step 5439999 load imb.: force 18.7% Step Time Lambda 5440000 108800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15241e+03 1.20898e+04 4.89968e+01 5.85004e+01 -9.10024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47887e+04 -1.52324e+04 -1.25674e+05 3.10143e+04 -9.46595e+04 Temperature Pressure (bar) Constr. rmsd 2.96667e+02 2.33699e+01 1.94321e-04 DD step 5440499 load imb.: force 22.6% Step Time Lambda 5440500 108810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19565e+03 1.23954e+04 3.15988e+01 5.11656e+01 -9.17685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50941e+04 -1.52202e+04 -1.26409e+05 3.18139e+04 -9.45951e+04 Temperature Pressure (bar) Constr. rmsd 3.04315e+02 -6.58008e+00 2.06353e-04 DD step 5440999 load imb.: force 20.5% Step Time Lambda 5441000 108820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08889e+03 1.22948e+04 4.28053e+01 5.39143e+01 -9.09651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51920e+04 -1.51830e+04 -1.25860e+05 3.16601e+04 -9.41996e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 5.84827e+00 1.97309e-04 DD step 5441499 load imb.: force 17.6% Step Time Lambda 5441500 108830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96528e+03 1.23391e+04 2.49880e+01 5.73070e+01 -9.14823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43738e+04 -1.52004e+04 -1.25670e+05 3.09318e+04 -9.47380e+04 Temperature Pressure (bar) Constr. rmsd 2.95878e+02 -1.43291e+01 1.94423e-04 DD step 5441999 load imb.: force 22.2% Step Time Lambda 5442000 108840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15042e+03 1.22188e+04 4.22374e+01 5.46482e+01 -9.15125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46152e+04 -1.51627e+04 -1.25824e+05 3.13264e+04 -9.44979e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 8.60810e+01 1.90756e-04 DD step 5442499 load imb.: force 20.6% Step Time Lambda 5442500 108850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98018e+03 1.20827e+04 5.50951e+01 8.77973e+01 -9.09386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48678e+04 -1.53151e+04 -1.25916e+05 3.14407e+04 -9.44750e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 2.67467e+01 1.91367e-04 DD step 5442999 load imb.: force 22.1% Step Time Lambda 5443000 108860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14848e+03 1.23091e+04 3.61594e+01 4.66313e+01 -9.07551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50686e+04 -1.52398e+04 -1.25523e+05 3.17545e+04 -9.37685e+04 Temperature Pressure (bar) Constr. rmsd 3.03748e+02 1.00457e+02 1.96891e-04 DD step 5443499 load imb.: force 19.7% Step Time Lambda 5443500 108870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98140e+03 1.22999e+04 3.59767e+01 6.81755e+01 -9.12109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47774e+04 -1.53734e+04 -1.25976e+05 3.15120e+04 -9.44642e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 7.00893e+01 1.90897e-04 DD step 5443999 load imb.: force 24.1% Step Time Lambda 5444000 108880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09185e+03 1.24427e+04 3.95377e+01 7.01783e+01 -9.11740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49577e+04 -1.53833e+04 -1.25871e+05 3.15129e+04 -9.43578e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 -8.40601e+01 1.89823e-04 DD step 5444499 load imb.: force 18.3% Step Time Lambda 5444500 108890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10277e+03 1.22345e+04 3.88393e+01 8.98628e+01 -9.17372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52278e+04 -1.53065e+04 -1.26806e+05 3.11775e+04 -9.56281e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 1.46375e+02 1.96593e-04 DD step 5444999 load imb.: force 19.1% Step Time Lambda 5445000 108900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97528e+03 1.23297e+04 3.44651e+01 5.12600e+01 -9.13641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49791e+04 -1.51573e+04 -1.26110e+05 3.13297e+04 -9.47801e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 -1.81948e+01 1.96979e-04 DD step 5445499 load imb.: force 20.5% Step Time Lambda 5445500 108910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06501e+03 1.23379e+04 2.95836e+01 5.96244e+01 -9.04021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51337e+04 -1.54027e+04 -1.25446e+05 3.13525e+04 -9.40939e+04 Temperature Pressure (bar) Constr. rmsd 2.99902e+02 3.56842e+01 1.97387e-04 DD step 5445999 load imb.: force 17.6% Step Time Lambda 5446000 108920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97215e+03 1.21377e+04 3.39746e+01 5.19637e+01 -9.14133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47596e+04 -1.52031e+04 -1.26180e+05 3.11232e+04 -9.50570e+04 Temperature Pressure (bar) Constr. rmsd 2.97709e+02 -8.91040e+01 1.85889e-04 DD step 5446499 load imb.: force 16.7% Step Time Lambda 5446500 108930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93537e+03 1.22720e+04 2.80982e+01 5.26876e+01 -9.09174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50974e+04 -1.52617e+04 -1.25988e+05 3.15314e+04 -9.44570e+04 Temperature Pressure (bar) Constr. rmsd 3.01613e+02 -6.12838e+01 1.94161e-04 DD step 5446999 load imb.: force 19.1% Step Time Lambda 5447000 108940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09301e+03 1.22197e+04 3.88355e+01 4.44879e+01 -9.13174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46632e+04 -1.52576e+04 -1.25842e+05 3.14887e+04 -9.43534e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -5.66231e+01 1.92304e-04 DD step 5447499 load imb.: force 19.2% Step Time Lambda 5447500 108950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10459e+03 1.23176e+04 3.71521e+01 4.96952e+01 -9.09605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47555e+04 -1.53070e+04 -1.25514e+05 3.14069e+04 -9.41070e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 3.99393e+01 1.97131e-04 DD step 5447999 load imb.: force 19.8% Step Time Lambda 5448000 108960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95992e+03 1.23825e+04 3.22529e+01 7.27787e+01 -9.12838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52580e+04 -1.53232e+04 -1.26418e+05 3.13150e+04 -9.51025e+04 Temperature Pressure (bar) Constr. rmsd 2.99544e+02 -1.58394e+01 1.88273e-04 DD step 5448499 load imb.: force 18.2% Step Time Lambda 5448500 108970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99976e+03 1.22084e+04 3.17432e+01 7.66405e+01 -9.10164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49799e+04 -1.51497e+04 -1.25830e+05 3.14979e+04 -9.43316e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 6.72936e+01 1.89777e-04 DD step 5448999 load imb.: force 20.8% Step Time Lambda 5449000 108980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94354e+03 1.22869e+04 4.31346e+01 6.69297e+01 -9.07953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48082e+04 -1.52563e+04 -1.25519e+05 3.15271e+04 -9.39923e+04 Temperature Pressure (bar) Constr. rmsd 3.01572e+02 6.75662e+01 2.04072e-04 DD step 5449499 load imb.: force 20.3% Step Time Lambda 5449500 108990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90844e+03 1.22753e+04 4.51772e+01 4.87899e+01 -9.08077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47210e+04 -1.52019e+04 -1.25453e+05 3.18414e+04 -9.36116e+04 Temperature Pressure (bar) Constr. rmsd 3.04578e+02 4.93288e+01 1.96028e-04 DD step 5449999 load imb.: force 18.7% Step Time Lambda 5450000 109000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02146e+03 1.23553e+04 3.48492e+01 7.07807e+01 -9.16524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50611e+04 -1.52434e+04 -1.26475e+05 3.14975e+04 -9.49770e+04 Temperature Pressure (bar) Constr. rmsd 3.01289e+02 2.53037e+01 1.89289e-04 DD step 5450499 load imb.: force 17.0% Step Time Lambda 5450500 109010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16565e+03 1.24081e+04 5.20015e+01 6.08760e+01 -9.12066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50585e+04 -1.53327e+04 -1.25911e+05 3.15077e+04 -9.44035e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 -9.90658e+01 2.01228e-04 DD step 5450999 load imb.: force 19.8% Step Time Lambda 5451000 109020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16356e+03 1.23350e+04 3.23853e+01 6.48505e+01 -9.15973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45373e+04 -1.52209e+04 -1.25760e+05 3.16036e+04 -9.41561e+04 Temperature Pressure (bar) Constr. rmsd 3.02304e+02 8.87159e+01 2.03225e-04 DD step 5451499 load imb.: force 22.9% Step Time Lambda 5451500 109030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86899e+03 1.25600e+04 5.40361e+01 6.68311e+01 -9.11494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54370e+04 -1.53308e+04 -1.26367e+05 3.10381e+04 -9.53293e+04 Temperature Pressure (bar) Constr. rmsd 2.96895e+02 9.28611e+01 1.96606e-04 DD step 5451999 load imb.: force 22.6% Step Time Lambda 5452000 109040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10372e+03 1.20222e+04 4.44828e+01 5.55936e+01 -9.14089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42818e+04 -1.52346e+04 -1.25699e+05 3.16479e+04 -9.40514e+04 Temperature Pressure (bar) Constr. rmsd 3.02728e+02 3.75354e+01 1.87926e-04 DD step 5452499 load imb.: force 18.0% Step Time Lambda 5452500 109050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88833e+03 1.22394e+04 2.79416e+01 6.67830e+01 -9.14419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43836e+04 -1.52176e+04 -1.25821e+05 3.12413e+04 -9.45793e+04 Temperature Pressure (bar) Constr. rmsd 2.98838e+02 -1.79279e+01 1.94823e-04 DD step 5452999 load imb.: force 18.4% Step Time Lambda 5453000 109060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93905e+03 1.22660e+04 3.30405e+01 5.86704e+01 -9.10503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46046e+04 -1.52209e+04 -1.25579e+05 3.12834e+04 -9.42958e+04 Temperature Pressure (bar) Constr. rmsd 2.99241e+02 1.12329e+02 1.96303e-04 DD step 5453499 load imb.: force 17.6% Step Time Lambda 5453500 109070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03087e+03 1.20797e+04 3.06763e+01 4.87153e+01 -9.07349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47413e+04 -1.51553e+04 -1.25442e+05 3.10560e+04 -9.43855e+04 Temperature Pressure (bar) Constr. rmsd 2.97066e+02 7.13354e+01 1.89884e-04 DD step 5453999 load imb.: force 15.2% Step Time Lambda 5454000 109080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26023e+03 1.23286e+04 2.02251e+01 6.14079e+01 -9.06047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53005e+04 -1.54691e+04 -1.25704e+05 3.16484e+04 -9.40554e+04 Temperature Pressure (bar) Constr. rmsd 3.02733e+02 9.64782e+01 1.92365e-04 DD step 5454499 load imb.: force 20.1% Step Time Lambda 5454500 109090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09652e+03 1.19257e+04 2.23690e+01 4.42679e+01 -9.11717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45773e+04 -1.53122e+04 -1.25972e+05 3.16768e+04 -9.42955e+04 Temperature Pressure (bar) Constr. rmsd 3.03004e+02 8.12639e+01 2.04681e-04 DD step 5454999 load imb.: force 18.9% Step Time Lambda 5455000 109100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17762e+03 1.22739e+04 3.38339e+01 6.51969e+01 -9.10980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52919e+04 -1.53517e+04 -1.26191e+05 3.10701e+04 -9.51210e+04 Temperature Pressure (bar) Constr. rmsd 2.97201e+02 6.47604e+01 2.09856e-04 DD step 5455499 load imb.: force 18.2% Step Time Lambda 5455500 109110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07691e+03 1.23060e+04 3.59095e+01 7.60163e+01 -9.11900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53855e+04 -1.53763e+04 -1.26457e+05 3.18129e+04 -9.46441e+04 Temperature Pressure (bar) Constr. rmsd 3.04306e+02 7.31621e+00 2.01198e-04 DD step 5455999 load imb.: force 17.7% Step Time Lambda 5456000 109120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04839e+03 1.22625e+04 3.23142e+01 5.49400e+01 -9.14361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49300e+04 -1.52562e+04 -1.26224e+05 3.14533e+04 -9.47709e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 -6.71482e+00 1.96138e-04 DD step 5456499 load imb.: force 20.0% Step Time Lambda 5456500 109130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10249e+03 1.23648e+04 2.71571e+01 4.41687e+01 -9.12106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45605e+04 -1.52606e+04 -1.25493e+05 3.17484e+04 -9.37447e+04 Temperature Pressure (bar) Constr. rmsd 3.03688e+02 -1.81880e+01 1.98498e-04 DD step 5456999 load imb.: force 18.0% Step Time Lambda 5457000 109140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08476e+03 1.22551e+04 4.04349e+01 5.43247e+01 -9.07795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49834e+04 -1.53665e+04 -1.25695e+05 3.14786e+04 -9.42162e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 -3.36280e+01 2.03929e-04 DD step 5457499 load imb.: force 18.7% Step Time Lambda 5457500 109150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00253e+03 1.24556e+04 3.27439e+01 6.71741e+01 -9.06400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56325e+04 -1.52959e+04 -1.26010e+05 3.13968e+04 -9.46135e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 9.44439e+01 1.98217e-04 DD step 5457999 load imb.: force 20.8% Step Time Lambda 5458000 109160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80345e+03 1.22525e+04 3.61616e+01 6.12398e+01 -9.02169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48206e+04 -1.52329e+04 -1.25117e+05 3.21731e+04 -9.29440e+04 Temperature Pressure (bar) Constr. rmsd 3.07751e+02 -2.18587e+01 1.93910e-04 DD step 5458499 load imb.: force 17.4% Step Time Lambda 5458500 109170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24998e+03 1.20856e+04 3.97377e+01 5.43665e+01 -9.05339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47353e+04 -1.52684e+04 -1.25108e+05 3.10309e+04 -9.40771e+04 Temperature Pressure (bar) Constr. rmsd 2.96826e+02 7.52582e+01 1.92485e-04 DD step 5458999 load imb.: force 17.2% Step Time Lambda 5459000 109180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16656e+03 1.24644e+04 2.36580e+01 6.97486e+01 -9.10002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58694e+04 -1.54371e+04 -1.26582e+05 3.08772e+04 -9.57051e+04 Temperature Pressure (bar) Constr. rmsd 2.95356e+02 4.90493e+01 1.99277e-04 DD step 5459499 load imb.: force 19.2% Step Time Lambda 5459500 109190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23610e+03 1.21491e+04 2.10405e+01 5.14104e+01 -9.08411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52436e+04 -1.53093e+04 -1.25936e+05 3.14609e+04 -9.44755e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 -2.99620e+01 1.99869e-04 DD step 5459999 load imb.: force 17.9% Step Time Lambda 5460000 109200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98080e+03 1.21868e+04 4.54567e+01 6.64087e+01 -9.09901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46615e+04 -1.51758e+04 -1.25548e+05 3.09304e+04 -9.46175e+04 Temperature Pressure (bar) Constr. rmsd 2.95864e+02 -3.71291e+01 2.01217e-04 DD step 5460499 load imb.: force 19.4% Step Time Lambda 5460500 109210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02360e+03 1.22579e+04 1.91841e+01 8.22576e+01 -9.10928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47171e+04 -1.53324e+04 -1.25759e+05 3.16756e+04 -9.40837e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 6.06435e+01 1.89750e-04 DD step 5460999 load imb.: force 20.4% Step Time Lambda 5461000 109220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07288e+03 1.21611e+04 1.77663e+01 4.97215e+01 -9.11689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48489e+04 -1.52834e+04 -1.26000e+05 3.17239e+04 -9.42758e+04 Temperature Pressure (bar) Constr. rmsd 3.03455e+02 5.23668e+01 1.98861e-04 DD step 5461499 load imb.: force 18.8% Step Time Lambda 5461500 109230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11598e+03 1.21240e+04 4.19637e+01 3.31344e+01 -9.10032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42454e+04 -1.51043e+04 -1.25038e+05 3.17397e+04 -9.32981e+04 Temperature Pressure (bar) Constr. rmsd 3.03606e+02 -4.99996e+00 2.07731e-04 DD step 5461999 load imb.: force 19.0% Step Time Lambda 5462000 109240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04829e+03 1.22698e+04 2.92579e+01 5.94928e+01 -9.03906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49941e+04 -1.54037e+04 -1.25382e+05 3.14299e+04 -9.39517e+04 Temperature Pressure (bar) Constr. rmsd 3.00642e+02 6.16089e-01 2.00607e-04 DD step 5462499 load imb.: force 19.7% Step Time Lambda 5462500 109250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08457e+03 1.20924e+04 2.80012e+01 7.76199e+01 -9.08725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39764e+04 -1.52051e+04 -1.24771e+05 3.13383e+04 -9.34331e+04 Temperature Pressure (bar) Constr. rmsd 2.99767e+02 3.96640e+01 1.98141e-04 DD step 5462999 load imb.: force 19.2% Step Time Lambda 5463000 109260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20150e+03 1.23148e+04 2.24120e+01 4.99619e+01 -9.14602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52114e+04 -1.52714e+04 -1.26354e+05 3.10757e+04 -9.52786e+04 Temperature Pressure (bar) Constr. rmsd 2.97255e+02 3.17776e+01 1.96670e-04 DD step 5463499 load imb.: force 17.6% Step Time Lambda 5463500 109270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04357e+03 1.21585e+04 4.25715e+01 5.05496e+01 -9.11976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47114e+04 -1.51879e+04 -1.25802e+05 3.12287e+04 -9.45731e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 8.42826e+01 1.82291e-04 DD step 5463999 load imb.: force 17.2% Step Time Lambda 5464000 109280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19709e+03 1.20852e+04 4.06161e+01 5.53141e+01 -9.12440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48724e+04 -1.50953e+04 -1.25833e+05 3.16964e+04 -9.41371e+04 Temperature Pressure (bar) Constr. rmsd 3.03191e+02 4.76824e+01 2.00009e-04 DD step 5464499 load imb.: force 16.7% Step Time Lambda 5464500 109290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99234e+03 1.21027e+04 4.55902e+01 9.97851e+01 -9.13074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47594e+04 -1.51863e+04 -1.26013e+05 3.14627e+04 -9.45499e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 -4.18315e+01 1.93648e-04 DD step 5464999 load imb.: force 16.9% Step Time Lambda 5465000 109300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06845e+03 1.24036e+04 2.50100e+01 7.02913e+01 -9.06756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46522e+04 -1.53411e+04 -1.25102e+05 3.10003e+04 -9.41014e+04 Temperature Pressure (bar) Constr. rmsd 2.96533e+02 -4.05970e+01 1.91948e-04 DD step 5465499 load imb.: force 22.8% Step Time Lambda 5465500 109310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07464e+03 1.23647e+04 3.18607e+01 5.09638e+01 -9.08861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45231e+04 -1.52990e+04 -1.25186e+05 3.15453e+04 -9.36408e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 1.49958e+01 1.99522e-04 DD step 5465999 load imb.: force 19.5% Step Time Lambda 5466000 109320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05485e+03 1.23810e+04 2.70970e+01 6.45247e+01 -9.13305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50643e+04 -1.51844e+04 -1.26052e+05 3.17578e+04 -9.42939e+04 Temperature Pressure (bar) Constr. rmsd 3.03778e+02 7.00901e+00 2.02132e-04 DD step 5466499 load imb.: force 18.0% Step Time Lambda 5466500 109330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91555e+03 1.22242e+04 3.38294e+01 5.66481e+01 -9.06414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48872e+04 -1.52969e+04 -1.25595e+05 3.16057e+04 -9.39896e+04 Temperature Pressure (bar) Constr. rmsd 3.02324e+02 -7.45672e+01 2.00226e-04 DD step 5466999 load imb.: force 17.7% Step Time Lambda 5467000 109340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15883e+03 1.23435e+04 4.95674e+01 6.28595e+01 -9.07648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52993e+04 -1.53648e+04 -1.25814e+05 3.08933e+04 -9.49208e+04 Temperature Pressure (bar) Constr. rmsd 2.95510e+02 3.73166e+01 1.99575e-04 DD step 5467499 load imb.: force 20.0% Step Time Lambda 5467500 109350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17992e+03 1.23923e+04 3.69801e+01 6.87206e+01 -9.11346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49781e+04 -1.53720e+04 -1.25807e+05 3.13944e+04 -9.44123e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 -7.00316e+01 1.91924e-04 DD step 5467999 load imb.: force 18.8% Step Time Lambda 5468000 109360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12780e+03 1.22920e+04 3.84061e+01 6.15429e+01 -9.12247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40557e+04 -1.51274e+04 -1.24888e+05 3.14756e+04 -9.34125e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 2.15881e+01 1.91644e-04 DD step 5468499 load imb.: force 19.0% Step Time Lambda 5468500 109370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20832e+03 1.20973e+04 4.05754e+01 5.41788e+01 -9.10265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45661e+04 -1.52672e+04 -1.25459e+05 3.11328e+04 -9.43266e+04 Temperature Pressure (bar) Constr. rmsd 2.97800e+02 2.05271e+01 1.94407e-04 DD step 5468999 load imb.: force 18.7% Step Time Lambda 5469000 109380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89771e+03 1.22136e+04 2.78227e+01 6.57277e+01 -9.11984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39562e+04 -1.51666e+04 -1.25116e+05 3.15666e+04 -9.35499e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -7.01429e+01 2.14506e-04 DD step 5469499 load imb.: force 23.3% Step Time Lambda 5469500 109390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05242e+03 1.25360e+04 3.18846e+01 5.46874e+01 -9.14665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50457e+04 -1.53011e+04 -1.26138e+05 3.11716e+04 -9.49668e+04 Temperature Pressure (bar) Constr. rmsd 2.98172e+02 -2.16934e+01 1.96992e-04 DD step 5469999 load imb.: force 24.1% Step Time Lambda 5470000 109400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93079e+03 1.22709e+04 3.31798e+01 7.31388e+01 -9.08940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51232e+04 -1.53723e+04 -1.26081e+05 3.11438e+04 -9.49376e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 -4.49914e+01 1.92836e-04 DD step 5470499 load imb.: force 21.3% Step Time Lambda 5470500 109410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04774e+03 1.21964e+04 3.83642e+01 7.47737e+01 -9.10042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51735e+04 -1.52085e+04 -1.26029e+05 3.12179e+04 -9.48110e+04 Temperature Pressure (bar) Constr. rmsd 2.98614e+02 3.99882e+01 1.98181e-04 DD step 5470999 load imb.: force 20.1% Step Time Lambda 5471000 109420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05892e+03 1.24681e+04 2.59511e+01 8.53645e+01 -9.09477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52061e+04 -1.54343e+04 -1.25950e+05 3.14575e+04 -9.44923e+04 Temperature Pressure (bar) Constr. rmsd 3.00906e+02 -3.67144e+01 2.08733e-04 DD step 5471499 load imb.: force 20.5% Step Time Lambda 5471500 109430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98517e+03 1.22814e+04 3.89347e+01 1.05630e+02 -9.12747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46930e+04 -1.53518e+04 -1.25908e+05 3.15300e+04 -9.43784e+04 Temperature Pressure (bar) Constr. rmsd 3.01600e+02 -4.29278e+01 2.04482e-04 DD step 5471999 load imb.: force 21.8% Step Time Lambda 5472000 109440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93954e+03 1.22452e+04 2.29910e+01 7.68518e+01 -9.11444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48564e+04 -1.53666e+04 -1.26083e+05 3.13368e+04 -9.47460e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 1.51233e+01 1.94886e-04 DD step 5472499 load imb.: force 19.1% Step Time Lambda 5472500 109450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00165e+03 1.20608e+04 3.84352e+01 7.74670e+01 -9.04910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45338e+04 -1.52574e+04 -1.25104e+05 3.08711e+04 -9.42329e+04 Temperature Pressure (bar) Constr. rmsd 2.95297e+02 -2.19428e+01 1.92631e-04 DD step 5472999 load imb.: force 19.8% Step Time Lambda 5473000 109460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94439e+03 1.24367e+04 6.06258e+01 7.01398e+01 -9.11459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48673e+04 -1.52870e+04 -1.25788e+05 3.14174e+04 -9.43710e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 3.73895e+01 2.04152e-04 DD step 5473499 load imb.: force 20.3% Step Time Lambda 5473500 109470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97271e+03 1.24477e+04 2.46598e+01 6.41924e+01 -9.11593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50435e+04 -1.53340e+04 -1.26027e+05 3.10795e+04 -9.49480e+04 Temperature Pressure (bar) Constr. rmsd 2.97291e+02 4.23254e+01 1.93230e-04 DD step 5473999 load imb.: force 24.1% Step Time Lambda 5474000 109480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88291e+03 1.22877e+04 3.27017e+01 5.38643e+01 -9.11147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46713e+04 -1.51281e+04 -1.25657e+05 3.16842e+04 -9.39726e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 -1.63969e+01 1.89366e-04 DD step 5474499 load imb.: force 20.6% Step Time Lambda 5474500 109490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11619e+03 1.23495e+04 2.48186e+01 5.47873e+01 -9.11281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49819e+04 -1.51123e+04 -1.25677e+05 3.15568e+04 -9.41203e+04 Temperature Pressure (bar) Constr. rmsd 3.01856e+02 1.02414e+02 2.06869e-04 DD step 5474999 load imb.: force 22.9% Step Time Lambda 5475000 109500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18961e+03 1.22333e+04 4.91556e+01 6.53403e+01 -9.08510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45701e+04 -1.52836e+04 -1.25167e+05 3.11341e+04 -9.40332e+04 Temperature Pressure (bar) Constr. rmsd 2.97813e+02 -3.35142e+01 1.94724e-04 DD step 5475499 load imb.: force 19.6% Step Time Lambda 5475500 109510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96631e+03 1.23073e+04 3.56071e+01 8.91759e+01 -9.09981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51729e+04 -1.51777e+04 -1.25950e+05 3.17222e+04 -9.42280e+04 Temperature Pressure (bar) Constr. rmsd 3.03438e+02 -7.92946e+00 1.95178e-04 DD step 5475999 load imb.: force 22.1% Step Time Lambda 5476000 109520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03698e+03 1.22805e+04 3.52397e+01 9.13995e+01 -9.11916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48298e+04 -1.53368e+04 -1.25914e+05 3.11659e+04 -9.47482e+04 Temperature Pressure (bar) Constr. rmsd 2.98117e+02 -7.81974e+01 1.96073e-04 DD step 5476499 load imb.: force 18.8% Step Time Lambda 5476500 109530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90800e+03 1.21253e+04 2.55809e+01 8.69863e+01 -9.07138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45676e+04 -1.50921e+04 -1.25228e+05 3.18397e+04 -9.33879e+04 Temperature Pressure (bar) Constr. rmsd 3.04562e+02 1.99498e+01 1.96409e-04 DD step 5476999 load imb.: force 17.3% Step Time Lambda 5477000 109540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81450e+03 1.24580e+04 4.68918e+01 8.32503e+01 -9.09425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54753e+04 -1.54190e+04 -1.26434e+05 3.14535e+04 -9.49807e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 -6.33014e+01 1.93373e-04 DD step 5477499 load imb.: force 17.7% Step Time Lambda 5477500 109550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97358e+03 1.23771e+04 4.50802e+01 5.23718e+01 -9.06765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51534e+04 -1.53274e+04 -1.25709e+05 3.12831e+04 -9.44261e+04 Temperature Pressure (bar) Constr. rmsd 2.99238e+02 -3.90538e+01 2.00715e-04 DD step 5477999 load imb.: force 21.5% Step Time Lambda 5478000 109560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94351e+03 1.21770e+04 3.41639e+01 5.49727e+01 -9.15599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43429e+04 -1.51563e+04 -1.25849e+05 3.12066e+04 -9.46428e+04 Temperature Pressure (bar) Constr. rmsd 2.98506e+02 -1.00730e+01 1.91607e-04 DD step 5478499 load imb.: force 20.1% Step Time Lambda 5478500 109570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00102e+03 1.22199e+04 2.99196e+01 6.12147e+01 -9.11068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46030e+04 -1.51474e+04 -1.25545e+05 3.18393e+04 -9.37059e+04 Temperature Pressure (bar) Constr. rmsd 3.04558e+02 4.18756e+01 2.11137e-04 DD step 5478999 load imb.: force 17.9% Step Time Lambda 5479000 109580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12743e+03 1.21485e+04 2.81992e+01 5.47601e+01 -9.14803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46453e+04 -1.53350e+04 -1.26102e+05 3.15180e+04 -9.45837e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 4.22302e+00 1.96606e-04 DD step 5479499 load imb.: force 19.7% Step Time Lambda 5479500 109590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09861e+03 1.21244e+04 2.15671e+01 7.46804e+01 -9.12927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44832e+04 -1.51952e+04 -1.25652e+05 3.11661e+04 -9.44857e+04 Temperature Pressure (bar) Constr. rmsd 2.98119e+02 5.73169e+00 1.95712e-04 DD step 5479999 load imb.: force 18.5% Step Time Lambda 5480000 109600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20161e+03 1.21404e+04 3.22264e+01 5.23379e+01 -9.09902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53274e+04 -1.53606e+04 -1.26252e+05 3.13091e+04 -9.49426e+04 Temperature Pressure (bar) Constr. rmsd 2.99486e+02 1.58414e+02 1.94409e-04 DD step 5480499 load imb.: force 19.7% Step Time Lambda 5480500 109610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14886e+03 1.21803e+04 1.93740e+01 5.60816e+01 -9.12862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49944e+04 -1.52241e+04 -1.26100e+05 3.16475e+04 -9.44527e+04 Temperature Pressure (bar) Constr. rmsd 3.02724e+02 3.33847e+01 1.92234e-04 DD step 5480999 load imb.: force 20.4% Step Time Lambda 5481000 109620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22784e+03 1.23337e+04 2.75827e+01 5.95662e+01 -9.09868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55324e+04 -1.53165e+04 -1.26187e+05 3.15552e+04 -9.46318e+04 Temperature Pressure (bar) Constr. rmsd 3.01841e+02 4.26187e+01 1.90235e-04 DD step 5481499 load imb.: force 23.4% Step Time Lambda 5481500 109630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12891e+03 1.22940e+04 2.48720e+01 5.87379e+01 -9.11150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53764e+04 -1.53155e+04 -1.26300e+05 3.12296e+04 -9.50709e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 -1.23687e+01 1.90365e-04 DD step 5481999 load imb.: force 17.7% Step Time Lambda 5482000 109640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85740e+03 1.25156e+04 1.56203e+01 7.03904e+01 -9.08956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46728e+04 -1.52638e+04 -1.25373e+05 3.14785e+04 -9.38948e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 6.45866e+01 1.94911e-04 DD step 5482499 load imb.: force 22.8% Step Time Lambda 5482500 109650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92471e+03 1.23653e+04 4.09986e+01 7.08375e+01 -9.04742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48829e+04 -1.53952e+04 -1.25350e+05 3.12378e+04 -9.41127e+04 Temperature Pressure (bar) Constr. rmsd 2.98805e+02 8.33098e+01 1.99859e-04 DD step 5482999 load imb.: force 19.0% Step Time Lambda 5483000 109660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88652e+03 1.22505e+04 2.80539e+01 8.76667e+01 -9.08197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49049e+04 -1.52169e+04 -1.25689e+05 3.09237e+04 -9.47650e+04 Temperature Pressure (bar) Constr. rmsd 2.95800e+02 -8.30508e+01 1.94316e-04 DD step 5483499 load imb.: force 20.6% Step Time Lambda 5483500 109670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17696e+03 1.23566e+04 3.03374e+01 5.03352e+01 -9.09221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52869e+04 -1.53410e+04 -1.25936e+05 3.20234e+04 -9.39123e+04 Temperature Pressure (bar) Constr. rmsd 3.06320e+02 1.58784e+02 2.04682e-04 DD step 5483999 load imb.: force 23.9% Step Time Lambda 5484000 109680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92530e+03 1.22542e+04 2.56492e+01 6.21299e+01 -9.08625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46637e+04 -1.52373e+04 -1.25496e+05 3.11386e+04 -9.43577e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 -1.28390e+02 1.90930e-04 DD step 5484499 load imb.: force 23.7% Step Time Lambda 5484500 109690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14756e+03 1.23699e+04 3.15408e+01 6.83034e+01 -9.11126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51294e+04 -1.53911e+04 -1.26016e+05 3.13171e+04 -9.46988e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 2.29293e+00 1.96423e-04 DD step 5484999 load imb.: force 19.3% Step Time Lambda 5485000 109700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99958e+03 1.21946e+04 3.31975e+01 7.65546e+01 -9.11468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47079e+04 -1.52044e+04 -1.25755e+05 3.13251e+04 -9.44301e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 -4.27430e+01 1.93669e-04 DD step 5485499 load imb.: force 19.9% Step Time Lambda 5485500 109710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98668e+03 1.23971e+04 5.26682e+01 6.16169e+01 -9.04574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47891e+04 -1.53578e+04 -1.25106e+05 3.13480e+04 -9.37582e+04 Temperature Pressure (bar) Constr. rmsd 2.99859e+02 -5.56945e+01 1.98440e-04 DD step 5485999 load imb.: force 18.4% Step Time Lambda 5486000 109720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01385e+03 1.23717e+04 2.75320e+01 4.97680e+01 -9.15389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52526e+04 -1.53634e+04 -1.26692e+05 3.12666e+04 -9.54254e+04 Temperature Pressure (bar) Constr. rmsd 2.99081e+02 8.07668e+01 2.02995e-04 DD step 5486499 load imb.: force 20.4% Step Time Lambda 5486500 109730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04846e+03 1.23768e+04 4.65842e+01 5.65823e+01 -9.06107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53421e+04 -1.52272e+04 -1.25652e+05 3.11376e+04 -9.45140e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 -3.98394e+01 1.83328e-04 DD step 5486999 load imb.: force 21.0% Step Time Lambda 5487000 109740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26372e+03 1.23859e+04 2.00916e+01 5.57268e+01 -9.09503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53690e+04 -1.53099e+04 -1.25904e+05 3.08222e+04 -9.50814e+04 Temperature Pressure (bar) Constr. rmsd 2.94829e+02 -6.12009e+00 2.02402e-04 DD step 5487499 load imb.: force 20.3% Step Time Lambda 5487500 109750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06285e+03 1.20601e+04 3.52445e+01 5.81554e+01 -9.12936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44384e+04 -1.52014e+04 -1.25717e+05 3.11953e+04 -9.45217e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 6.80228e+01 1.90503e-04 DD step 5487999 load imb.: force 21.8% Step Time Lambda 5488000 109760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21793e+03 1.22904e+04 3.09336e+01 5.49330e+01 -9.07788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51479e+04 -1.52591e+04 -1.25592e+05 3.10483e+04 -9.45433e+04 Temperature Pressure (bar) Constr. rmsd 2.96993e+02 6.97557e+01 2.02186e-04 DD step 5488499 load imb.: force 22.8% Step Time Lambda 5488500 109770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13433e+03 1.23137e+04 3.35343e+01 8.07417e+01 -9.12738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49550e+04 -1.52489e+04 -1.25915e+05 3.14706e+04 -9.44448e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 -7.69007e+00 1.89017e-04 DD step 5488999 load imb.: force 17.9% Step Time Lambda 5489000 109780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04612e+03 1.22570e+04 2.30481e+01 6.65867e+01 -9.12278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48637e+04 -1.52381e+04 -1.25937e+05 3.13083e+04 -9.46285e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -9.60003e+00 1.89806e-04 DD step 5489499 load imb.: force 19.0% Step Time Lambda 5489500 109790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17648e+03 1.23753e+04 4.63819e+01 6.13898e+01 -9.11626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48036e+04 -1.52525e+04 -1.25559e+05 3.08710e+04 -9.46881e+04 Temperature Pressure (bar) Constr. rmsd 2.95297e+02 -2.59873e+01 2.08286e-04 DD step 5489999 load imb.: force 22.0% Step Time Lambda 5490000 109800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30573e+03 1.23562e+04 3.13162e+01 4.91219e+01 -9.15668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49290e+04 -1.53830e+04 -1.26136e+05 3.11676e+04 -9.49689e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 -1.93846e+01 1.92216e-04 DD step 5490499 load imb.: force 20.4% Step Time Lambda 5490500 109810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17963e+03 1.23148e+04 3.73022e+01 5.27057e+01 -9.10502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54728e+04 -1.52670e+04 -1.26205e+05 3.11503e+04 -9.50552e+04 Temperature Pressure (bar) Constr. rmsd 2.97968e+02 3.05195e+01 1.93770e-04 DD step 5490999 load imb.: force 16.9% Step Time Lambda 5491000 109820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03789e+03 1.21762e+04 1.31713e+01 9.38020e+01 -9.12277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46180e+04 -1.52116e+04 -1.25736e+05 3.17792e+04 -9.39571e+04 Temperature Pressure (bar) Constr. rmsd 3.03983e+02 3.99370e+01 2.03277e-04 DD step 5491499 load imb.: force 19.8% Step Time Lambda 5491500 109830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98145e+03 1.25150e+04 2.63026e+01 6.16776e+01 -9.16274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46487e+04 -1.52725e+04 -1.25964e+05 3.15659e+04 -9.43982e+04 Temperature Pressure (bar) Constr. rmsd 3.01944e+02 -3.23149e+01 1.92816e-04 DD step 5491999 load imb.: force 16.9% Step Time Lambda 5492000 109840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97683e+03 1.22188e+04 2.87898e+01 7.04851e+01 -9.09808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52238e+04 -1.53104e+04 -1.26220e+05 3.16165e+04 -9.46036e+04 Temperature Pressure (bar) Constr. rmsd 3.02427e+02 2.25279e+01 2.09013e-04 DD step 5492499 load imb.: force 18.9% Step Time Lambda 5492500 109850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08465e+03 1.23966e+04 3.76082e+01 5.20495e+01 -9.14809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44850e+04 -1.52599e+04 -1.25655e+05 3.14311e+04 -9.42238e+04 Temperature Pressure (bar) Constr. rmsd 3.00654e+02 -1.87230e+01 1.96840e-04 DD step 5492999 load imb.: force 20.4% Step Time Lambda 5493000 109860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10661e+03 1.23927e+04 2.66803e+01 4.69649e+01 -9.11219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47028e+04 -1.53197e+04 -1.25571e+05 3.18210e+04 -9.37505e+04 Temperature Pressure (bar) Constr. rmsd 3.04383e+02 6.95267e+01 2.01967e-04 DD step 5493499 load imb.: force 17.6% Step Time Lambda 5493500 109870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09848e+03 1.20507e+04 4.55302e+01 4.25378e+01 -9.04142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45398e+04 -1.52710e+04 -1.24988e+05 3.16075e+04 -9.33804e+04 Temperature Pressure (bar) Constr. rmsd 3.02341e+02 1.49883e+02 2.01143e-04 DD step 5493999 load imb.: force 19.7% Step Time Lambda 5494000 109880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01504e+03 1.24046e+04 3.49591e+01 6.94468e+01 -9.17169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51758e+04 -1.53193e+04 -1.26688e+05 3.13598e+04 -9.53282e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 -6.66592e+01 1.93275e-04 DD step 5494499 load imb.: force 20.2% Step Time Lambda 5494500 109890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87691e+03 1.23817e+04 3.48297e+01 6.37713e+01 -9.08366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48036e+04 -1.52331e+04 -1.25516e+05 3.13180e+04 -9.41981e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -1.06193e+01 2.02564e-04 DD step 5494999 load imb.: force 22.6% Step Time Lambda 5495000 109900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00890e+03 1.23309e+04 6.52678e+01 4.58884e+01 -9.08524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52993e+04 -1.52467e+04 -1.25947e+05 3.13196e+04 -9.46278e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 1.00200e+02 2.00170e-04 DD step 5495499 load imb.: force 24.4% Step Time Lambda 5495500 109910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90914e+03 1.25619e+04 1.88050e+01 6.93156e+01 -9.06337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55404e+04 -1.53466e+04 -1.25961e+05 3.10185e+04 -9.49430e+04 Temperature Pressure (bar) Constr. rmsd 2.96707e+02 2.46076e+01 1.90993e-04 DD step 5495999 load imb.: force 20.0% Step Time Lambda 5496000 109920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96436e+03 1.21158e+04 3.22841e+01 5.34250e+01 -9.09407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49421e+04 -1.51382e+04 -1.25855e+05 3.08273e+04 -9.50279e+04 Temperature Pressure (bar) Constr. rmsd 2.94878e+02 -6.30066e+01 1.90428e-04 DD step 5496499 load imb.: force 18.9% Step Time Lambda 5496500 109930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09689e+03 1.22937e+04 3.20680e+01 5.30972e+01 -9.09795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43205e+04 -1.51457e+04 -1.24970e+05 3.12042e+04 -9.37656e+04 Temperature Pressure (bar) Constr. rmsd 2.98484e+02 -3.26941e+01 1.91897e-04 DD step 5496999 load imb.: force 19.6% Step Time Lambda 5497000 109940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38456e+03 1.23321e+04 3.75062e+01 4.42322e+01 -9.07359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52905e+04 -1.54326e+04 -1.25661e+05 3.13937e+04 -9.42670e+04 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 -9.39443e+01 1.96559e-04 DD step 5497499 load imb.: force 19.1% Step Time Lambda 5497500 109950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31263e+03 1.22093e+04 2.55437e+01 6.12899e+01 -9.08358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49724e+04 -1.52439e+04 -1.25443e+05 3.10673e+04 -9.43761e+04 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 -3.31635e+01 2.04285e-04 DD step 5497999 load imb.: force 18.7% Step Time Lambda 5498000 109960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15335e+03 1.22325e+04 1.74978e+01 7.01483e+01 -9.08478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51724e+04 -1.52499e+04 -1.25797e+05 3.14152e+04 -9.43814e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 6.95192e+01 2.04451e-04 DD step 5498499 load imb.: force 21.4% Step Time Lambda 5498500 109970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98815e+03 1.23610e+04 2.74824e+01 5.67609e+01 -9.09243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44521e+04 -1.52274e+04 -1.25170e+05 3.14351e+04 -9.37352e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 -3.78186e+01 1.91217e-04 DD step 5498999 load imb.: force 17.5% Step Time Lambda 5499000 109980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09580e+03 1.23509e+04 4.49175e+01 5.74023e+01 -9.04998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50667e+04 -1.54212e+04 -1.25439e+05 3.14729e+04 -9.39658e+04 Temperature Pressure (bar) Constr. rmsd 3.01054e+02 -2.58051e+01 2.01059e-04 DD step 5499499 load imb.: force 20.4% Step Time Lambda 5499500 109990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92685e+03 1.23972e+04 3.74524e+01 6.18641e+01 -9.09244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44615e+04 -1.51979e+04 -1.25160e+05 3.13722e+04 -9.37882e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 -2.42617e+01 1.86250e-04 DD step 5499999 load imb.: force 20.2% Step Time Lambda 5500000 110000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97433e+03 1.21897e+04 3.90348e+01 5.90101e+01 -9.10333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44746e+04 -1.51594e+04 -1.25405e+05 3.09518e+04 -9.44535e+04 Temperature Pressure (bar) Constr. rmsd 2.96069e+02 -4.52945e+01 1.85241e-04 DD step 5500499 load imb.: force 20.7% Step Time Lambda 5500500 110010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25073e+03 1.22856e+04 4.11192e+01 6.41866e+01 -9.11244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48803e+04 -1.53136e+04 -1.25677e+05 3.14796e+04 -9.41970e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 1.50533e+01 1.92813e-04 DD step 5500999 load imb.: force 20.4% Step Time Lambda 5501000 110020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08691e+03 1.22249e+04 1.68894e+01 7.56424e+01 -9.08998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41873e+04 -1.52480e+04 -1.24931e+05 3.13327e+04 -9.35982e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 -1.67062e+00 1.80607e-04 DD step 5501499 load imb.: force 19.0% Step Time Lambda 5501500 110030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11379e+03 1.22401e+04 3.34574e+01 5.73051e+01 -9.10269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50993e+04 -1.53569e+04 -1.26038e+05 3.12869e+04 -9.47515e+04 Temperature Pressure (bar) Constr. rmsd 2.99274e+02 -1.55608e+01 2.03599e-04 DD step 5501999 load imb.: force 22.5% Step Time Lambda 5502000 110040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08276e+03 1.20622e+04 2.93928e+01 7.13248e+01 -9.04955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47073e+04 -1.50427e+04 -1.25000e+05 3.17180e+04 -9.32818e+04 Temperature Pressure (bar) Constr. rmsd 3.03398e+02 1.15469e+01 2.03241e-04 DD step 5502499 load imb.: force 15.7% Step Time Lambda 5502500 110050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92861e+03 1.21918e+04 3.21894e+01 3.17468e+01 -9.14640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43359e+04 -1.52576e+04 -1.25873e+05 3.13088e+04 -9.45645e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 -9.34753e+01 2.09229e-04 DD step 5502999 load imb.: force 19.7% Step Time Lambda 5503000 110060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17507e+03 1.23401e+04 4.10416e+01 6.55116e+01 -9.12106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52525e+04 -1.54027e+04 -1.26244e+05 3.12342e+04 -9.50098e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 -2.92895e+01 1.92576e-04 DD step 5503499 load imb.: force 22.5% Step Time Lambda 5503500 110070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03326e+03 1.24317e+04 4.49709e+01 1.04911e+02 -9.08348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50919e+04 -1.53562e+04 -1.25668e+05 3.12179e+04 -9.44502e+04 Temperature Pressure (bar) Constr. rmsd 2.98614e+02 5.36554e+01 1.76852e-04 DD step 5503999 load imb.: force 21.0% Step Time Lambda 5504000 110080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29165e+03 1.20895e+04 3.56453e+01 6.03760e+01 -9.12004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48033e+04 -1.53039e+04 -1.25831e+05 3.10753e+04 -9.47552e+04 Temperature Pressure (bar) Constr. rmsd 2.97250e+02 2.03422e+01 1.97081e-04 DD step 5504499 load imb.: force 19.0% Step Time Lambda 5504500 110090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09281e+03 1.23549e+04 2.61663e+01 3.34183e+01 -9.13274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54414e+04 -1.53607e+04 -1.26622e+05 3.17723e+04 -9.48500e+04 Temperature Pressure (bar) Constr. rmsd 3.03917e+02 1.05395e+02 1.95979e-04 DD step 5504999 load imb.: force 19.5% Step Time Lambda 5505000 110100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18087e+03 1.22164e+04 3.73568e+01 6.74826e+01 -9.09382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54928e+04 -1.54157e+04 -1.26345e+05 3.13753e+04 -9.49693e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 -3.56433e+01 1.88719e-04 DD step 5505499 load imb.: force 18.9% Step Time Lambda 5505500 110110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25792e+03 1.23333e+04 2.87043e+01 5.21326e+01 -9.12749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51586e+04 -1.54114e+04 -1.26173e+05 3.14830e+04 -9.46900e+04 Temperature Pressure (bar) Constr. rmsd 3.01150e+02 -9.45036e+01 2.04095e-04 DD step 5505999 load imb.: force 20.1% Step Time Lambda 5506000 110120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97846e+03 1.21387e+04 5.10516e+01 6.63492e+01 -9.10299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48008e+04 -1.51872e+04 -1.25783e+05 3.13027e+04 -9.44805e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 5.70095e+01 2.05855e-04 DD step 5506499 load imb.: force 17.8% Step Time Lambda 5506500 110130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09528e+03 1.21097e+04 3.24048e+01 6.89450e+01 -9.09593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47584e+04 -1.52841e+04 -1.25695e+05 3.12270e+04 -9.44684e+04 Temperature Pressure (bar) Constr. rmsd 2.98702e+02 -5.38794e+01 1.92990e-04 DD step 5506999 load imb.: force 20.1% Step Time Lambda 5507000 110140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21958e+03 1.24075e+04 2.86452e+01 5.05596e+01 -9.16766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47610e+04 -1.54364e+04 -1.26168e+05 3.14517e+04 -9.47161e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 2.10213e+01 1.85374e-04 DD step 5507499 load imb.: force 21.5% Step Time Lambda 5507500 110150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92975e+03 1.21973e+04 2.80317e+01 5.69919e+01 -9.20705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43412e+04 -1.51873e+04 -1.26387e+05 3.10362e+04 -9.53507e+04 Temperature Pressure (bar) Constr. rmsd 2.96877e+02 -7.65935e+01 1.91418e-04 DD step 5507999 load imb.: force 20.5% Step Time Lambda 5508000 110160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22454e+03 1.24246e+04 2.89485e+01 7.19848e+01 -9.07856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50066e+04 -1.53252e+04 -1.25367e+05 3.12556e+04 -9.41118e+04 Temperature Pressure (bar) Constr. rmsd 2.98975e+02 -2.75869e+01 1.95057e-04 DD step 5508499 load imb.: force 19.0% Step Time Lambda 5508500 110170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87180e+03 1.22889e+04 2.67791e+01 7.03276e+01 -9.13712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44035e+04 -1.52283e+04 -1.25745e+05 3.09370e+04 -9.48082e+04 Temperature Pressure (bar) Constr. rmsd 2.95928e+02 -8.95312e+01 1.93107e-04 DD step 5508999 load imb.: force 20.3% Step Time Lambda 5509000 110180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23670e+03 1.20621e+04 3.70155e+01 5.52452e+01 -9.18636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43293e+04 -1.52897e+04 -1.26092e+05 3.12505e+04 -9.48411e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 -6.55263e+01 1.93656e-04 DD step 5509499 load imb.: force 20.0% Step Time Lambda 5509500 110190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11899e+03 1.21642e+04 2.10242e+01 4.60752e+01 -9.16610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43335e+04 -1.51813e+04 -1.25825e+05 3.12611e+04 -9.45644e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -4.18394e+01 1.98860e-04 DD step 5509999 load imb.: force 18.1% Step Time Lambda 5510000 110200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13816e+03 1.20688e+04 2.45948e+01 3.74454e+01 -9.10251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47103e+04 -1.51627e+04 -1.25629e+05 3.14798e+04 -9.41493e+04 Temperature Pressure (bar) Constr. rmsd 3.01120e+02 1.55080e+01 1.86938e-04 DD step 5510499 load imb.: force 18.8% Step Time Lambda 5510500 110210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16388e+03 1.24196e+04 3.59421e+01 6.67042e+01 -9.12771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53665e+04 -1.53336e+04 -1.26291e+05 3.14198e+04 -9.48714e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 4.41471e+01 1.95301e-04 DD step 5510999 load imb.: force 18.9% Step Time Lambda 5511000 110220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03037e+03 1.22191e+04 2.44151e+01 4.90759e+01 -9.15663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39971e+04 -1.51965e+04 -1.25437e+05 3.10568e+04 -9.43801e+04 Temperature Pressure (bar) Constr. rmsd 2.97073e+02 2.81006e+01 1.92586e-04 DD step 5511499 load imb.: force 23.3% Step Time Lambda 5511500 110230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06653e+03 1.23787e+04 2.46573e+01 6.33513e+01 -9.13310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52409e+04 -1.52609e+04 -1.26300e+05 3.17232e+04 -9.45765e+04 Temperature Pressure (bar) Constr. rmsd 3.03448e+02 7.89216e+01 1.97548e-04 DD step 5511999 load imb.: force 20.4% Step Time Lambda 5512000 110240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96604e+03 1.25258e+04 3.39303e+01 6.20519e+01 -9.14507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47656e+04 -1.52178e+04 -1.25846e+05 3.17883e+04 -9.40581e+04 Temperature Pressure (bar) Constr. rmsd 3.04071e+02 1.18166e+01 1.92914e-04 DD step 5512499 load imb.: force 18.8% Step Time Lambda 5512500 110250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18591e+03 1.24653e+04 4.60671e+01 5.33347e+01 -9.16952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49283e+04 -1.53668e+04 -1.26240e+05 3.12679e+04 -9.49718e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 -4.61697e+01 1.94716e-04 DD step 5512999 load imb.: force 24.0% Step Time Lambda 5513000 110260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98845e+03 1.24609e+04 3.26557e+01 5.52391e+01 -9.16336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51141e+04 -1.53029e+04 -1.26513e+05 3.15508e+04 -9.49625e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 -1.92109e+01 2.05129e-04 DD step 5513499 load imb.: force 18.5% Step Time Lambda 5513500 110270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08802e+03 1.22906e+04 4.13537e+01 7.53706e+01 -9.09814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50856e+04 -1.53340e+04 -1.25906e+05 3.13347e+04 -9.45710e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 5.27288e+01 1.95897e-04 DD step 5513999 load imb.: force 19.4% Step Time Lambda 5514000 110280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96317e+03 1.23758e+04 3.33752e+01 7.47665e+01 -9.11155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50639e+04 -1.52791e+04 -1.26011e+05 3.14069e+04 -9.46045e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 7.47669e+00 1.94091e-04 DD step 5514499 load imb.: force 19.3% Step Time Lambda 5514500 110290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03727e+03 1.22959e+04 2.41198e+01 7.44252e+01 -9.11739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51207e+04 -1.52282e+04 -1.26091e+05 3.18847e+04 -9.42064e+04 Temperature Pressure (bar) Constr. rmsd 3.04993e+02 4.30970e+01 1.86425e-04 DD step 5514999 load imb.: force 17.8% Step Time Lambda 5515000 110300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14182e+03 1.23158e+04 4.14291e+01 7.49403e+01 -9.11119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48329e+04 -1.54191e+04 -1.25790e+05 3.15458e+04 -9.42441e+04 Temperature Pressure (bar) Constr. rmsd 3.01751e+02 2.01659e+01 1.99382e-04 DD step 5515499 load imb.: force 19.8% Step Time Lambda 5515500 110310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13794e+03 1.22199e+04 4.03910e+01 6.60555e+01 -9.11269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48896e+04 -1.53163e+04 -1.25868e+05 3.16267e+04 -9.42418e+04 Temperature Pressure (bar) Constr. rmsd 3.02525e+02 -5.61526e+01 2.04504e-04 DD step 5515999 load imb.: force 20.1% Step Time Lambda 5516000 110320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98375e+03 1.23423e+04 3.65825e+01 6.55757e+01 -9.10994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48725e+04 -1.53047e+04 -1.25848e+05 3.13952e+04 -9.44532e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 -1.89123e+01 1.90471e-04 DD step 5516499 load imb.: force 23.0% Step Time Lambda 5516500 110330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21802e+03 1.21286e+04 2.40208e+01 7.04946e+01 -9.13459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40953e+04 -1.51264e+04 -1.25126e+05 3.13196e+04 -9.38068e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 -3.75455e+01 2.02161e-04 DD step 5516999 load imb.: force 17.8% Step Time Lambda 5517000 110340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21263e+03 1.23386e+04 3.64620e+01 6.56211e+01 -9.15559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48141e+04 -1.52649e+04 -1.25982e+05 3.10513e+04 -9.49302e+04 Temperature Pressure (bar) Constr. rmsd 2.97021e+02 -2.00392e+01 1.97307e-04 DD step 5517499 load imb.: force 22.3% Step Time Lambda 5517500 110350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06185e+03 1.24677e+04 2.54364e+01 5.74568e+01 -9.13224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50959e+04 -1.52932e+04 -1.26099e+05 3.13992e+04 -9.46998e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 1.82843e+01 2.05574e-04 DD step 5517999 load imb.: force 19.6% Step Time Lambda 5518000 110360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92825e+03 1.23335e+04 5.13145e+01 8.57778e+01 -9.06161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50189e+04 -1.52192e+04 -1.25455e+05 3.16760e+04 -9.37793e+04 Temperature Pressure (bar) Constr. rmsd 3.02997e+02 3.67423e+01 2.00745e-04 DD step 5518499 load imb.: force 17.5% Step Time Lambda 5518500 110370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09657e+03 1.23003e+04 4.72032e+01 6.63054e+01 -9.14836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49071e+04 -1.54012e+04 -1.26282e+05 3.13692e+04 -9.49123e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 -1.39135e+01 1.95563e-04 DD step 5518999 load imb.: force 20.2% Step Time Lambda 5519000 110380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21101e+03 1.24761e+04 3.03320e+01 4.37211e+01 -9.09976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49389e+04 -1.54022e+04 -1.25577e+05 3.11612e+04 -9.44162e+04 Temperature Pressure (bar) Constr. rmsd 2.98072e+02 -1.45724e+02 1.97442e-04 DD step 5519499 load imb.: force 20.1% Step Time Lambda 5519500 110390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99476e+03 1.22352e+04 4.34612e+01 5.80955e+01 -9.15984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47362e+04 -1.51195e+04 -1.26123e+05 3.10943e+04 -9.50283e+04 Temperature Pressure (bar) Constr. rmsd 2.97432e+02 4.17138e+01 2.04021e-04 DD step 5519999 load imb.: force 19.0% Step Time Lambda 5520000 110400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10510e+03 1.20139e+04 4.61632e+01 4.75462e+01 -9.04533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47669e+04 -1.51082e+04 -1.25116e+05 3.12839e+04 -9.38318e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 -3.01266e+01 2.00133e-04 DD step 5520499 load imb.: force 20.6% Step Time Lambda 5520500 110410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25814e+03 1.23841e+04 2.79174e+01 7.78518e+01 -9.11569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49582e+04 -1.54516e+04 -1.25819e+05 3.16146e+04 -9.42041e+04 Temperature Pressure (bar) Constr. rmsd 3.02409e+02 6.28858e+01 2.04986e-04 DD step 5520999 load imb.: force 16.7% Step Time Lambda 5521000 110420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20186e+03 1.21787e+04 4.06399e+01 8.57415e+01 -9.17530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46513e+04 -1.52942e+04 -1.26192e+05 3.12303e+04 -9.49613e+04 Temperature Pressure (bar) Constr. rmsd 2.98733e+02 2.45604e+01 1.95994e-04 DD step 5521499 load imb.: force 20.2% Step Time Lambda 5521500 110430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01951e+03 1.21491e+04 3.40084e+01 5.91061e+01 -9.13405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46956e+04 -1.50859e+04 -1.25860e+05 3.14225e+04 -9.44378e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 2.93902e+01 1.94992e-04 DD step 5521999 load imb.: force 18.6% Step Time Lambda 5522000 110440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97313e+03 1.22866e+04 3.74089e+01 5.49592e+01 -9.10562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50354e+04 -1.52589e+04 -1.25998e+05 3.13282e+04 -9.46701e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 6.41158e+00 1.87935e-04 DD step 5522499 load imb.: force 17.6% Step Time Lambda 5522500 110450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10754e+03 1.23062e+04 2.95840e+01 6.73172e+01 -9.10726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44429e+04 -1.51361e+04 -1.25141e+05 3.15060e+04 -9.36350e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -4.75172e+01 1.94166e-04 DD step 5522999 load imb.: force 18.3% Step Time Lambda 5523000 110460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20143e+03 1.21341e+04 2.95036e+01 6.63726e+01 -9.09684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43256e+04 -1.50926e+04 -1.24955e+05 3.07823e+04 -9.41729e+04 Temperature Pressure (bar) Constr. rmsd 2.94448e+02 3.99160e+01 1.86332e-04 DD step 5523499 load imb.: force 19.5% Step Time Lambda 5523500 110470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03837e+03 1.23055e+04 4.44776e+01 7.86285e+01 -9.09031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53363e+04 -1.52235e+04 -1.25996e+05 3.17235e+04 -9.42725e+04 Temperature Pressure (bar) Constr. rmsd 3.03450e+02 -5.51083e+01 2.05357e-04 DD step 5523999 load imb.: force 20.2% Step Time Lambda 5524000 110480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09217e+03 1.22382e+04 5.04986e+01 6.13368e+01 -9.14313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48660e+04 -1.51932e+04 -1.26048e+05 3.16086e+04 -9.44396e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 -5.07527e+01 2.10452e-04 DD step 5524499 load imb.: force 17.9% Step Time Lambda 5524500 110490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04923e+03 1.25063e+04 3.55440e+01 7.47586e+01 -9.13289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45090e+04 -1.52188e+04 -1.25391e+05 3.12670e+04 -9.41239e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 -6.19697e+01 1.89223e-04 DD step 5524999 load imb.: force 20.3% Step Time Lambda 5525000 110500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97080e+03 1.24700e+04 3.16273e+01 4.89671e+01 -9.11065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52426e+04 -1.53820e+04 -1.26210e+05 3.11683e+04 -9.50413e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 -8.79213e+01 1.99546e-04 DD step 5525499 load imb.: force 20.2% Step Time Lambda 5525500 110510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40839e+03 1.24786e+04 2.54832e+01 4.78799e+01 -9.10087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54005e+04 -1.54612e+04 -1.25910e+05 3.09806e+04 -9.49295e+04 Temperature Pressure (bar) Constr. rmsd 2.96344e+02 -8.37075e+00 1.98727e-04 DD step 5525999 load imb.: force 19.7% Step Time Lambda 5526000 110520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87511e+03 1.25378e+04 3.50418e+01 6.72061e+01 -9.09117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56354e+04 -1.53954e+04 -1.26427e+05 3.10028e+04 -9.54246e+04 Temperature Pressure (bar) Constr. rmsd 2.96557e+02 9.73265e+01 1.93273e-04 DD step 5526499 load imb.: force 24.2% Step Time Lambda 5526500 110530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88355e+03 1.23609e+04 4.54435e+01 7.11954e+01 -9.11877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54961e+04 -1.54188e+04 -1.26741e+05 3.18933e+04 -9.48482e+04 Temperature Pressure (bar) Constr. rmsd 3.05075e+02 -3.18373e+01 1.92971e-04 DD step 5526999 load imb.: force 17.3% Step Time Lambda 5527000 110540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15753e+03 1.22871e+04 4.24301e+01 5.52383e+01 -9.11446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45245e+04 -1.52787e+04 -1.25405e+05 3.10714e+04 -9.43340e+04 Temperature Pressure (bar) Constr. rmsd 2.97213e+02 3.92012e+01 1.89414e-04 DD step 5527499 load imb.: force 18.5% Step Time Lambda 5527500 110550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90457e+03 1.21852e+04 1.97111e+01 6.22640e+01 -9.10873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48400e+04 -1.51009e+04 -1.25856e+05 3.16425e+04 -9.42139e+04 Temperature Pressure (bar) Constr. rmsd 3.02676e+02 3.99181e+00 1.90503e-04 DD step 5527999 load imb.: force 19.7% Step Time Lambda 5528000 110560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09096e+03 1.22923e+04 4.46965e+01 6.76000e+01 -9.14897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44554e+04 -1.54122e+04 -1.25862e+05 3.10540e+04 -9.48077e+04 Temperature Pressure (bar) Constr. rmsd 2.97047e+02 -9.34638e+01 1.81698e-04 DD step 5528499 load imb.: force 18.0% Step Time Lambda 5528500 110570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97830e+03 1.22209e+04 2.92294e+01 5.92425e+01 -9.11096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45268e+04 -1.52504e+04 -1.25599e+05 3.11735e+04 -9.44256e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 -2.71670e+00 1.92272e-04 DD step 5528999 load imb.: force 19.3% Step Time Lambda 5529000 110580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00195e+03 1.22494e+04 4.05931e+01 5.70008e+01 -9.06861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49434e+04 -1.51057e+04 -1.25386e+05 3.16282e+04 -9.37581e+04 Temperature Pressure (bar) Constr. rmsd 3.02539e+02 6.42221e+01 2.03623e-04 DD step 5529499 load imb.: force 22.0% Step Time Lambda 5529500 110590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20282e+03 1.23268e+04 2.92897e+01 4.02228e+01 -9.15906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51666e+04 -1.53626e+04 -1.26521e+05 3.20105e+04 -9.45101e+04 Temperature Pressure (bar) Constr. rmsd 3.06196e+02 5.00888e+01 1.94176e-04 DD step 5529999 load imb.: force 20.9% Step Time Lambda 5530000 110600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18425e+03 1.23023e+04 3.08769e+01 4.17228e+01 -9.18009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46988e+04 -1.52785e+04 -1.26219e+05 3.16231e+04 -9.45961e+04 Temperature Pressure (bar) Constr. rmsd 3.02490e+02 -9.07101e+00 2.02965e-04 DD step 5530499 load imb.: force 18.2% Step Time Lambda 5530500 110610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06459e+03 1.24632e+04 2.96758e+01 7.35586e+01 -9.09681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46801e+04 -1.52947e+04 -1.25312e+05 3.17059e+04 -9.36060e+04 Temperature Pressure (bar) Constr. rmsd 3.03283e+02 -6.30756e+01 1.90306e-04 DD step 5530999 load imb.: force 18.1% Step Time Lambda 5531000 110620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09590e+03 1.22502e+04 4.24358e+01 7.55035e+01 -9.06583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41975e+04 -1.52632e+04 -1.24655e+05 3.17636e+04 -9.28914e+04 Temperature Pressure (bar) Constr. rmsd 3.03834e+02 -7.38495e+01 1.93311e-04 DD step 5531499 load imb.: force 20.0% Step Time Lambda 5531500 110630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06966e+03 1.23961e+04 4.04985e+01 5.80861e+01 -9.15684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46095e+04 -1.52328e+04 -1.25846e+05 3.10253e+04 -9.48210e+04 Temperature Pressure (bar) Constr. rmsd 2.96772e+02 -3.18517e+01 1.96715e-04 DD step 5531999 load imb.: force 19.0% Step Time Lambda 5532000 110640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04236e+03 1.23094e+04 3.06224e+01 5.18029e+01 -9.13751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42726e+04 -1.52181e+04 -1.25432e+05 3.08756e+04 -9.45560e+04 Temperature Pressure (bar) Constr. rmsd 2.95340e+02 -9.89404e+00 1.99698e-04 DD step 5532499 load imb.: force 18.9% Step Time Lambda 5532500 110650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10144e+03 1.23541e+04 3.03841e+01 4.98910e+01 -9.12311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50213e+04 -1.51712e+04 -1.25888e+05 3.15579e+04 -9.43299e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 2.62016e+01 2.01013e-04 DD step 5532999 load imb.: force 19.5% Step Time Lambda 5533000 110660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10643e+03 1.24050e+04 3.25893e+01 8.02085e+01 -9.10819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46508e+04 -1.53698e+04 -1.25478e+05 3.12205e+04 -9.42579e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 1.04784e+02 1.96717e-04 DD step 5533499 load imb.: force 18.2% Step Time Lambda 5533500 110670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00644e+03 1.22490e+04 2.45725e+01 4.48035e+01 -9.14194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44321e+04 -1.51534e+04 -1.25680e+05 3.19504e+04 -9.37296e+04 Temperature Pressure (bar) Constr. rmsd 3.05621e+02 2.37593e+01 2.07424e-04 DD step 5533999 load imb.: force 21.5% Step Time Lambda 5534000 110680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04237e+03 1.21080e+04 1.47472e+01 4.68557e+01 -9.17551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40528e+04 -1.51443e+04 -1.25740e+05 3.14156e+04 -9.43247e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 -1.75352e+02 2.02073e-04 DD step 5534499 load imb.: force 20.2% Step Time Lambda 5534500 110690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06549e+03 1.23380e+04 3.96726e+01 6.47656e+01 -9.16530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44626e+04 -1.52795e+04 -1.25887e+05 3.13646e+04 -9.45226e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 -6.52123e+01 1.97686e-04 DD step 5534999 load imb.: force 19.7% Step Time Lambda 5535000 110700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09826e+03 1.24081e+04 5.15639e+01 4.41008e+01 -9.20346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43686e+04 -1.52972e+04 -1.26098e+05 3.16024e+04 -9.44959e+04 Temperature Pressure (bar) Constr. rmsd 3.02293e+02 7.87365e+01 2.01648e-04 DD step 5535499 load imb.: force 19.4% Step Time Lambda 5535500 110710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98370e+03 1.22801e+04 3.34427e+01 5.64032e+01 -9.08228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47624e+04 -1.51592e+04 -1.25391e+05 3.20370e+04 -9.33537e+04 Temperature Pressure (bar) Constr. rmsd 3.06449e+02 1.59524e+00 2.09584e-04 DD step 5535999 load imb.: force 18.4% Step Time Lambda 5536000 110720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22242e+03 1.24045e+04 4.63084e+01 6.86416e+01 -9.15627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47306e+04 -1.53234e+04 -1.25875e+05 3.15259e+04 -9.43489e+04 Temperature Pressure (bar) Constr. rmsd 3.01561e+02 -2.68563e+01 2.03944e-04 DD step 5536499 load imb.: force 21.0% Step Time Lambda 5536500 110730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30298e+03 1.21492e+04 3.20710e+01 7.71506e+01 -9.16522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45093e+04 -1.51859e+04 -1.25786e+05 3.16193e+04 -9.41668e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 -3.12084e+01 2.07691e-04 DD step 5536999 load imb.: force 20.4% Step Time Lambda 5537000 110740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95707e+03 1.22574e+04 2.18966e+01 5.68685e+01 -9.07721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41103e+04 -1.51859e+04 -1.24775e+05 3.14359e+04 -9.33392e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 2.41191e+01 1.96771e-04 DD step 5537499 load imb.: force 19.4% Step Time Lambda 5537500 110750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17134e+03 1.23358e+04 3.67490e+01 5.96655e+01 -9.15209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47505e+04 -1.54096e+04 -1.26077e+05 3.14472e+04 -9.46302e+04 Temperature Pressure (bar) Constr. rmsd 3.00807e+02 3.22752e+01 1.91370e-04 DD step 5537999 load imb.: force 21.4% Step Time Lambda 5538000 110760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06722e+03 1.23925e+04 2.34468e+01 6.22468e+01 -9.19865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42304e+04 -1.52648e+04 -1.25936e+05 3.12856e+04 -9.46508e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 -2.78930e+01 1.86011e-04 DD step 5538499 load imb.: force 18.6% Step Time Lambda 5538500 110770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20566e+03 1.22546e+04 3.65896e+01 6.35469e+01 -9.12971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46389e+04 -1.53064e+04 -1.25682e+05 3.14931e+04 -9.41889e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 -7.17650e+01 1.86209e-04 DD step 5538999 load imb.: force 18.4% Step Time Lambda 5539000 110780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01816e+03 1.20448e+04 3.17464e+01 6.26147e+01 -9.12868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47397e+04 -1.50958e+04 -1.25965e+05 3.13652e+04 -9.45998e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 5.41838e+01 1.90353e-04 DD step 5539499 load imb.: force 23.6% Step Time Lambda 5539500 110790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90837e+03 1.23495e+04 3.29013e+01 6.66835e+01 -9.10513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44602e+04 -1.53207e+04 -1.25475e+05 3.13473e+04 -9.41273e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 -8.46458e+01 1.85791e-04 DD step 5539999 load imb.: force 19.9% Step Time Lambda 5540000 110800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99695e+03 1.26198e+04 2.91834e+01 5.41241e+01 -9.06621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57437e+04 -1.54512e+04 -1.26157e+05 3.13711e+04 -9.47859e+04 Temperature Pressure (bar) Constr. rmsd 3.00080e+02 -1.19697e+01 1.89803e-04 DD step 5540499 load imb.: force 19.5% Step Time Lambda 5540500 110810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12819e+03 1.23720e+04 2.74816e+01 7.09415e+01 -9.11607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52260e+04 -1.53294e+04 -1.26117e+05 3.12585e+04 -9.48589e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 1.06672e+02 2.02080e-04 DD step 5540999 load imb.: force 19.1% Step Time Lambda 5541000 110820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99083e+03 1.22998e+04 2.42189e+01 6.91669e+01 -9.08895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54675e+04 -1.53349e+04 -1.26308e+05 3.11602e+04 -9.51477e+04 Temperature Pressure (bar) Constr. rmsd 2.98063e+02 -5.23437e+01 2.03331e-04 DD step 5541499 load imb.: force 19.4% Step Time Lambda 5541500 110830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99653e+03 1.22042e+04 3.78656e+01 4.48403e+01 -9.11185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43291e+04 -1.51864e+04 -1.25351e+05 3.14733e+04 -9.38773e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 -1.82533e+01 1.98132e-04 DD step 5541999 load imb.: force 18.1% Step Time Lambda 5542000 110840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99293e+03 1.22294e+04 2.16597e+01 6.74563e+01 -9.18547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46588e+04 -1.52110e+04 -1.26413e+05 3.14322e+04 -9.49808e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 8.61059e+01 1.96628e-04 DD step 5542499 load imb.: force 21.9% Step Time Lambda 5542500 110850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10799e+03 1.23883e+04 2.44399e+01 5.58454e+01 -9.07828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52942e+04 -1.54122e+04 -1.25913e+05 3.15775e+04 -9.43351e+04 Temperature Pressure (bar) Constr. rmsd 3.02054e+02 5.88967e+01 2.02187e-04 DD step 5542999 load imb.: force 20.8% Step Time Lambda 5543000 110860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15429e+03 1.23676e+04 3.44070e+01 4.79502e+01 -9.10414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44134e+04 -1.51606e+04 -1.25011e+05 3.13326e+04 -9.36786e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 1.70618e+01 1.96345e-04 DD step 5543499 load imb.: force 21.2% Step Time Lambda 5543500 110870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31210e+03 1.21315e+04 3.50322e+01 6.88010e+01 -9.15373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48456e+04 -1.53437e+04 -1.26179e+05 3.12663e+04 -9.49129e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 2.91992e+01 1.93409e-04 DD step 5543999 load imb.: force 18.4% Step Time Lambda 5544000 110880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31399e+03 1.22123e+04 4.11999e+01 6.21821e+01 -9.15941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44395e+04 -1.53016e+04 -1.25705e+05 3.10150e+04 -9.46905e+04 Temperature Pressure (bar) Constr. rmsd 2.96673e+02 -3.13073e+01 2.03823e-04 DD step 5544499 load imb.: force 18.9% Step Time Lambda 5544500 110890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03350e+03 1.24212e+04 5.54492e+01 4.14375e+01 -9.11296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53454e+04 -1.53683e+04 -1.26292e+05 3.12410e+04 -9.50507e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 5.12074e+01 1.95766e-04 DD step 5544999 load imb.: force 21.0% Step Time Lambda 5545000 110900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93397e+03 1.25005e+04 4.50221e+01 7.43882e+01 -9.14235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57813e+04 -1.53393e+04 -1.26990e+05 3.09955e+04 -9.59947e+04 Temperature Pressure (bar) Constr. rmsd 2.96487e+02 3.75280e+00 1.90607e-04 DD step 5545499 load imb.: force 21.7% Step Time Lambda 5545500 110910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03867e+03 1.24144e+04 3.91785e+01 5.34292e+01 -9.04033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52100e+04 -1.52384e+04 -1.25306e+05 3.13567e+04 -9.39493e+04 Temperature Pressure (bar) Constr. rmsd 2.99942e+02 1.36096e+02 1.97761e-04 DD step 5545999 load imb.: force 17.2% Step Time Lambda 5546000 110920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14004e+03 1.22162e+04 4.28939e+01 7.57838e+01 -9.11202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50357e+04 -1.52764e+04 -1.25957e+05 3.11697e+04 -9.47877e+04 Temperature Pressure (bar) Constr. rmsd 2.98153e+02 6.08923e+01 1.96493e-04 DD step 5546499 load imb.: force 18.3% Step Time Lambda 5546500 110930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22580e+03 1.21613e+04 4.82354e+01 8.61242e+01 -9.08404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55248e+04 -1.52170e+04 -1.26061e+05 3.19045e+04 -9.41562e+04 Temperature Pressure (bar) Constr. rmsd 3.05182e+02 7.73288e+01 2.09245e-04 DD step 5546999 load imb.: force 18.4% Step Time Lambda 5547000 110940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19314e+03 1.23091e+04 4.29827e+01 8.11354e+01 -9.15648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43768e+04 -1.53027e+04 -1.25618e+05 3.14849e+04 -9.41331e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 -1.59087e+01 2.02231e-04 DD step 5547499 load imb.: force 21.8% Step Time Lambda 5547500 110950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09254e+03 1.23282e+04 5.24518e+01 4.04534e+01 -9.13191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54605e+04 -1.53974e+04 -1.26663e+05 3.09438e+04 -9.57195e+04 Temperature Pressure (bar) Constr. rmsd 2.95993e+02 8.51548e+01 1.90821e-04 DD step 5547999 load imb.: force 18.7% Step Time Lambda 5548000 110960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01591e+03 1.22851e+04 3.98275e+01 5.93528e+01 -9.03615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50096e+04 -1.54030e+04 -1.25374e+05 3.07822e+04 -9.45917e+04 Temperature Pressure (bar) Constr. rmsd 2.94447e+02 3.66664e+00 1.92981e-04 DD step 5548499 load imb.: force 19.4% Step Time Lambda 5548500 110970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01633e+03 1.25136e+04 1.68647e+01 5.44979e+01 -9.15313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53362e+04 -1.52472e+04 -1.26513e+05 3.13939e+04 -9.51195e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 -3.17872e+01 2.04090e-04 DD step 5548999 load imb.: force 21.8% Step Time Lambda 5549000 110980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05751e+03 1.22214e+04 2.67347e+01 5.22269e+01 -9.15833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44408e+04 -1.51629e+04 -1.25829e+05 3.15908e+04 -9.42384e+04 Temperature Pressure (bar) Constr. rmsd 3.02182e+02 7.01789e-01 1.87277e-04 DD step 5549499 load imb.: force 18.6% Step Time Lambda 5549500 110990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00099e+03 1.22454e+04 2.39748e+01 5.26243e+01 -9.08665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49204e+04 -1.53949e+04 -1.25859e+05 3.08791e+04 -9.49797e+04 Temperature Pressure (bar) Constr. rmsd 2.95374e+02 -8.55231e+00 1.92792e-04 DD step 5549999 load imb.: force 17.7% Step Time Lambda 5550000 111000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08196e+03 1.24760e+04 4.34737e+01 5.67553e+01 -9.15259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48044e+04 -1.53204e+04 -1.25993e+05 3.21849e+04 -9.38076e+04 Temperature Pressure (bar) Constr. rmsd 3.07865e+02 1.81693e+01 1.93151e-04 DD step 5550499 load imb.: force 19.3% Step Time Lambda 5550500 111010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92084e+03 1.22271e+04 4.02871e+01 5.10582e+01 -9.10641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49261e+04 -1.51991e+04 -1.25950e+05 3.15019e+04 -9.44480e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 -6.79720e+01 1.91766e-04 DD step 5550999 load imb.: force 18.3% Step Time Lambda 5551000 111020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15522e+03 1.23573e+04 4.86053e+01 6.36334e+01 -9.08674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50795e+04 -1.54313e+04 -1.25754e+05 3.16323e+04 -9.41212e+04 Temperature Pressure (bar) Constr. rmsd 3.02579e+02 1.71146e+01 1.94097e-04 DD step 5551499 load imb.: force 20.4% Step Time Lambda 5551500 111030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13709e+03 1.24245e+04 3.24419e+01 5.88750e+01 -9.08352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48435e+04 -1.52523e+04 -1.25278e+05 3.10483e+04 -9.42297e+04 Temperature Pressure (bar) Constr. rmsd 2.96992e+02 1.13314e+01 1.93296e-04 DD step 5551999 load imb.: force 18.7% Step Time Lambda 5552000 111040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02750e+03 1.24934e+04 2.81255e+01 9.93502e+01 -9.12340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52069e+04 -1.53665e+04 -1.26159e+05 3.18246e+04 -9.43345e+04 Temperature Pressure (bar) Constr. rmsd 3.04417e+02 -9.88654e+01 2.09093e-04 DD step 5552499 load imb.: force 21.5% Step Time Lambda 5552500 111050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04835e+03 1.22183e+04 4.54929e+01 5.82415e+01 -9.14281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44313e+04 -1.52880e+04 -1.25777e+05 3.13884e+04 -9.43885e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 -9.02737e+01 1.95808e-04 DD step 5552999 load imb.: force 21.2% Step Time Lambda 5553000 111060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09083e+03 1.22391e+04 2.61577e+01 4.76134e+01 -9.09901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43617e+04 -1.53460e+04 -1.25294e+05 3.09973e+04 -9.42967e+04 Temperature Pressure (bar) Constr. rmsd 2.96505e+02 4.86907e+01 1.92281e-04 DD step 5553499 load imb.: force 18.7% Step Time Lambda 5553500 111070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97413e+03 1.22355e+04 3.50606e+01 7.72639e+01 -9.12568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49927e+04 -1.53099e+04 -1.26237e+05 3.09599e+04 -9.52775e+04 Temperature Pressure (bar) Constr. rmsd 2.96146e+02 5.35276e+01 1.93765e-04 DD step 5553999 load imb.: force 17.1% Step Time Lambda 5554000 111080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09056e+03 1.22701e+04 4.13164e+01 5.13232e+01 -9.08282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42292e+04 -1.52065e+04 -1.24811e+05 3.14277e+04 -9.33830e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 -1.28113e+00 1.94672e-04 DD step 5554499 load imb.: force 25.0% Step Time Lambda 5554500 111090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00817e+03 1.24551e+04 5.53343e+01 5.15950e+01 -9.09455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48988e+04 -1.53391e+04 -1.25613e+05 3.11512e+04 -9.44620e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 -6.50895e+01 1.83851e-04 DD step 5554999 load imb.: force 19.5% Step Time Lambda 5555000 111100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12991e+03 1.23298e+04 3.55014e+01 4.85026e+01 -9.07711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49793e+04 -1.53258e+04 -1.25532e+05 3.15583e+04 -9.39741e+04 Temperature Pressure (bar) Constr. rmsd 3.01871e+02 -1.13992e+02 1.92238e-04 DD step 5555499 load imb.: force 18.2% Step Time Lambda 5555500 111110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10276e+03 1.21079e+04 3.74489e+01 6.66599e+01 -9.11425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43002e+04 -1.52090e+04 -1.25337e+05 3.14216e+04 -9.39154e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 -8.87507e+00 1.95990e-04 DD step 5555999 load imb.: force 20.8% Step Time Lambda 5556000 111120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03796e+03 1.24232e+04 3.83173e+01 6.18170e+01 -9.13838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54756e+04 -1.53976e+04 -1.26696e+05 3.14871e+04 -9.52086e+04 Temperature Pressure (bar) Constr. rmsd 3.01190e+02 1.45158e+01 2.03044e-04 DD step 5556499 load imb.: force 25.2% Step Time Lambda 5556500 111130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07023e+03 1.21587e+04 3.89614e+01 7.30589e+01 -9.10601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42898e+04 -1.51601e+04 -1.25169e+05 3.14399e+04 -9.37290e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 -9.95748e+01 1.82745e-04 DD step 5556999 load imb.: force 18.4% Step Time Lambda 5557000 111140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14774e+03 1.21685e+04 3.08067e+01 7.24835e+01 -9.08914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44531e+04 -1.52404e+04 -1.25165e+05 3.16000e+04 -9.35655e+04 Temperature Pressure (bar) Constr. rmsd 3.02269e+02 4.90109e+01 2.01781e-04 DD step 5557499 load imb.: force 25.3% Step Time Lambda 5557500 111150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11267e+03 1.20090e+04 2.40390e+01 8.00041e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42922e+04 -1.51245e+04 -1.25248e+05 3.12308e+04 -9.40175e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 1.23591e+01 1.92794e-04 DD step 5557999 load imb.: force 18.5% Step Time Lambda 5558000 111160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13131e+03 1.23852e+04 4.62059e+01 6.58073e+01 -9.10878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51965e+04 -1.53842e+04 -1.26040e+05 3.16990e+04 -9.43409e+04 Temperature Pressure (bar) Constr. rmsd 3.03216e+02 -3.28113e+01 2.01767e-04 DD step 5558499 load imb.: force 24.0% Step Time Lambda 5558500 111170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01736e+03 1.22396e+04 2.82288e+01 5.20858e+01 -9.12813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50561e+04 -1.52151e+04 -1.26215e+05 3.13835e+04 -9.48316e+04 Temperature Pressure (bar) Constr. rmsd 3.00199e+02 1.25413e+02 2.07615e-04 DD step 5558999 load imb.: force 21.7% Step Time Lambda 5559000 111180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14921e+03 1.20809e+04 4.17432e+01 7.55815e+01 -9.12459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46215e+04 -1.52025e+04 -1.25723e+05 3.13686e+04 -9.43539e+04 Temperature Pressure (bar) Constr. rmsd 3.00056e+02 -4.00541e+01 1.87530e-04 DD step 5559499 load imb.: force 21.0% Step Time Lambda 5559500 111190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10162e+03 1.22974e+04 5.83345e+01 6.28007e+01 -9.12107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49382e+04 -1.51890e+04 -1.25818e+05 3.14200e+04 -9.43978e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 2.65174e+01 1.93302e-04 DD step 5559999 load imb.: force 20.9% Step Time Lambda 5560000 111200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03585e+03 1.23439e+04 1.63242e+01 7.24876e+01 -9.13810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48075e+04 -1.52485e+04 -1.25968e+05 3.12099e+04 -9.47585e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 -1.91243e+01 1.96796e-04 DD step 5560499 load imb.: force 20.8% Step Time Lambda 5560500 111210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17955e+03 1.23962e+04 3.06648e+01 6.75889e+01 -9.10192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48896e+04 -1.52805e+04 -1.25515e+05 3.11207e+04 -9.43946e+04 Temperature Pressure (bar) Constr. rmsd 2.97685e+02 4.70309e+01 2.01065e-04 DD step 5560999 load imb.: force 23.2% Step Time Lambda 5561000 111220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24580e+03 1.23074e+04 3.05002e+01 5.66716e+01 -9.13348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47629e+04 -1.53762e+04 -1.25833e+05 3.15180e+04 -9.43155e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 -9.53938e+01 1.99393e-04 DD step 5561499 load imb.: force 21.8% Step Time Lambda 5561500 111230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30928e+03 1.23105e+04 2.85153e+01 8.90066e+01 -9.17038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45431e+04 -1.53655e+04 -1.25875e+05 3.17478e+04 -9.41273e+04 Temperature Pressure (bar) Constr. rmsd 3.03683e+02 -1.12885e+02 1.86730e-04 DD step 5561999 load imb.: force 20.2% Step Time Lambda 5562000 111240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17486e+03 1.24910e+04 5.19499e+01 5.89052e+01 -9.12816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55015e+04 -1.53608e+04 -1.26367e+05 3.15108e+04 -9.48564e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 2.84725e+00 1.98351e-04 DD step 5562499 load imb.: force 19.0% Step Time Lambda 5562500 111250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07201e+03 1.22082e+04 2.94226e+01 4.93799e+01 -9.08329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45456e+04 -1.51825e+04 -1.25202e+05 3.13939e+04 -9.38081e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 -3.84307e+01 1.94454e-04 DD step 5562999 load imb.: force 22.8% Step Time Lambda 5563000 111260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11645e+03 1.22154e+04 2.39564e+01 5.44434e+01 -9.11954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43608e+04 -1.51517e+04 -1.25298e+05 3.16575e+04 -9.36401e+04 Temperature Pressure (bar) Constr. rmsd 3.02819e+02 -8.62549e+01 2.10417e-04 DD step 5563499 load imb.: force 20.4% Step Time Lambda 5563500 111270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90842e+03 1.21476e+04 4.52227e+01 4.73711e+01 -9.12046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47054e+04 -1.51583e+04 -1.25920e+05 3.12908e+04 -9.46289e+04 Temperature Pressure (bar) Constr. rmsd 2.99312e+02 1.83910e+01 1.87350e-04 DD step 5563999 load imb.: force 22.2% Step Time Lambda 5564000 111280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87615e+03 1.22825e+04 3.72112e+01 6.28671e+01 -9.09504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46031e+04 -1.51714e+04 -1.25466e+05 3.17944e+04 -9.36718e+04 Temperature Pressure (bar) Constr. rmsd 3.04129e+02 -4.64470e+00 1.86438e-04 DD step 5564499 load imb.: force 18.4% Step Time Lambda 5564500 111290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93291e+03 1.21271e+04 2.64800e+01 6.68820e+01 -9.11848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41670e+04 -1.50711e+04 -1.25270e+05 3.15406e+04 -9.37290e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 1.76310e+02 2.00974e-04 DD step 5564999 load imb.: force 19.8% Step Time Lambda 5565000 111300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80770e+03 1.23375e+04 3.79853e+01 7.26429e+01 -9.09191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46613e+04 -1.51439e+04 -1.25469e+05 3.14741e+04 -9.39945e+04 Temperature Pressure (bar) Constr. rmsd 3.01065e+02 1.06455e+02 2.02108e-04 DD step 5565499 load imb.: force 17.8% Step Time Lambda 5565500 111310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29566e+03 1.24896e+04 3.78888e+01 6.73291e+01 -9.11857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47881e+04 -1.53920e+04 -1.25475e+05 3.12368e+04 -9.42385e+04 Temperature Pressure (bar) Constr. rmsd 2.98795e+02 -9.78556e+01 1.98586e-04 DD step 5565999 load imb.: force 22.6% Step Time Lambda 5566000 111320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98804e+03 1.23916e+04 3.63870e+01 7.37319e+01 -9.09931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47492e+04 -1.51943e+04 -1.25447e+05 3.13650e+04 -9.40819e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 -2.65001e+01 1.96806e-04 DD step 5566499 load imb.: force 22.1% Step Time Lambda 5566500 111330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17830e+03 1.24603e+04 3.14208e+01 5.73727e+01 -9.11215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52547e+04 -1.53738e+04 -1.26023e+05 3.10147e+04 -9.50080e+04 Temperature Pressure (bar) Constr. rmsd 2.96670e+02 -7.14293e+01 2.01265e-04 DD step 5566999 load imb.: force 22.0% Step Time Lambda 5567000 111340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16603e+03 1.22574e+04 3.36412e+01 7.67258e+01 -9.13483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47207e+04 -1.53189e+04 -1.25854e+05 3.12917e+04 -9.45623e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 3.87753e+01 1.92032e-04 DD step 5567499 load imb.: force 19.0% Step Time Lambda 5567500 111350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97065e+03 1.22058e+04 2.61678e+01 5.64897e+01 -9.08685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46885e+04 -1.51484e+04 -1.25446e+05 3.08499e+04 -9.45964e+04 Temperature Pressure (bar) Constr. rmsd 2.95094e+02 -3.75902e+00 1.88928e-04 DD step 5567999 load imb.: force 18.1% Step Time Lambda 5568000 111360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97504e+03 1.22672e+04 3.79971e+01 6.13224e+01 -9.10401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52057e+04 -1.53257e+04 -1.26230e+05 3.15095e+04 -9.47204e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 5.32442e+01 1.85461e-04 DD step 5568499 load imb.: force 20.8% Step Time Lambda 5568500 111370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06094e+03 1.23242e+04 2.49943e+01 4.72703e+01 -9.13132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50692e+04 -1.52655e+04 -1.26191e+05 3.12228e+04 -9.49677e+04 Temperature Pressure (bar) Constr. rmsd 2.98662e+02 -2.26497e+01 1.89526e-04 DD step 5568999 load imb.: force 21.2% Step Time Lambda 5569000 111380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99709e+03 1.22781e+04 1.51410e+01 6.07762e+01 -9.12077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48983e+04 -1.53112e+04 -1.26066e+05 3.13984e+04 -9.46677e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -3.64956e+01 1.98747e-04 DD step 5569499 load imb.: force 17.9% Step Time Lambda 5569500 111390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04964e+03 1.24896e+04 3.29562e+01 6.72355e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52702e+04 -1.53742e+04 -1.26239e+05 3.13422e+04 -9.48965e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 1.73267e+01 1.98397e-04 DD step 5569999 load imb.: force 22.0% Step Time Lambda 5570000 111400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08545e+03 1.23692e+04 4.82172e+01 4.63144e+01 -9.13233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47822e+04 -1.52316e+04 -1.25788e+05 3.16619e+04 -9.41259e+04 Temperature Pressure (bar) Constr. rmsd 3.02862e+02 2.98631e+01 2.00247e-04 DD step 5570499 load imb.: force 17.7% Step Time Lambda 5570500 111410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03624e+03 1.23366e+04 2.10327e+01 6.17459e+01 -9.09168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45198e+04 -1.52755e+04 -1.25257e+05 3.10284e+04 -9.42282e+04 Temperature Pressure (bar) Constr. rmsd 2.96802e+02 -8.67943e+00 1.99668e-04 DD step 5570999 load imb.: force 19.8% Step Time Lambda 5571000 111420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05982e+03 1.23305e+04 3.07035e+01 6.66005e+01 -9.09712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47271e+04 -1.52185e+04 -1.25429e+05 3.08514e+04 -9.45778e+04 Temperature Pressure (bar) Constr. rmsd 2.95109e+02 -3.25755e+01 1.92632e-04 DD step 5571499 load imb.: force 20.1% Step Time Lambda 5571500 111430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28834e+03 1.22797e+04 3.14702e+01 6.01848e+01 -9.13900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48439e+04 -1.53054e+04 -1.25880e+05 3.16243e+04 -9.42554e+04 Temperature Pressure (bar) Constr. rmsd 3.02501e+02 1.99121e+01 1.98115e-04 DD step 5571999 load imb.: force 19.5% Step Time Lambda 5572000 111440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08810e+03 1.21079e+04 4.09386e+01 6.38089e+01 -9.11476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45416e+04 -1.51845e+04 -1.25573e+05 3.17448e+04 -9.38281e+04 Temperature Pressure (bar) Constr. rmsd 3.03655e+02 2.28609e+01 2.11348e-04 DD step 5572499 load imb.: force 19.5% Step Time Lambda 5572500 111450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95158e+03 1.23292e+04 2.42519e+01 6.57589e+01 -9.11075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49656e+04 -1.51533e+04 -1.25856e+05 3.17186e+04 -9.41369e+04 Temperature Pressure (bar) Constr. rmsd 3.03404e+02 4.04789e+01 1.91528e-04 DD step 5572999 load imb.: force 20.3% Step Time Lambda 5573000 111460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11669e+03 1.23962e+04 3.24416e+01 6.15568e+01 -9.12195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52187e+04 -1.52241e+04 -1.26055e+05 3.12607e+04 -9.47946e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 -2.49438e+01 1.92435e-04 DD step 5573499 load imb.: force 20.9% Step Time Lambda 5573500 111470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20196e+03 1.22166e+04 4.47398e+01 6.06925e+01 -9.12088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49092e+04 -1.52427e+04 -1.25837e+05 3.14526e+04 -9.43841e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 1.18594e+02 2.06717e-04 DD step 5573999 load imb.: force 18.1% Step Time Lambda 5574000 111480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09855e+03 1.22306e+04 3.50799e+01 7.58004e+01 -9.11497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43821e+04 -1.54188e+04 -1.25511e+05 3.17515e+04 -9.37592e+04 Temperature Pressure (bar) Constr. rmsd 3.03718e+02 2.35201e+00 1.97102e-04 DD step 5574499 load imb.: force 19.1% Step Time Lambda 5574500 111490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98200e+03 1.21580e+04 2.39829e+01 5.54326e+01 -9.07819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47405e+04 -1.51786e+04 -1.25481e+05 3.15235e+04 -9.39580e+04 Temperature Pressure (bar) Constr. rmsd 3.01538e+02 3.18635e+01 1.98497e-04 DD step 5574999 load imb.: force 20.2% Step Time Lambda 5575000 111500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99126e+03 1.20216e+04 3.54434e+01 6.21897e+01 -9.12887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45647e+04 -1.50574e+04 -1.25800e+05 3.15468e+04 -9.42535e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 4.05548e+01 1.96322e-04 DD step 5575499 load imb.: force 18.0% Step Time Lambda 5575500 111510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10715e+03 1.23608e+04 2.61996e+01 7.71622e+01 -9.15294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.51967e+04 -1.25878e+05 3.16925e+04 -9.41854e+04 Temperature Pressure (bar) Constr. rmsd 3.03154e+02 -6.17062e+01 2.05154e-04 DD step 5575999 load imb.: force 18.3% Step Time Lambda 5576000 111520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19693e+03 1.22826e+04 2.82706e+01 9.31032e+01 -9.10131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49174e+04 -1.52844e+04 -1.25614e+05 3.10023e+04 -9.46116e+04 Temperature Pressure (bar) Constr. rmsd 2.96552e+02 8.73287e+01 1.93972e-04 DD step 5576499 load imb.: force 17.7% Step Time Lambda 5576500 111530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04216e+03 1.23828e+04 4.37965e+01 7.00775e+01 -9.12651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51268e+04 -1.53904e+04 -1.26243e+05 3.07230e+04 -9.55204e+04 Temperature Pressure (bar) Constr. rmsd 2.93880e+02 -4.40904e+01 1.87844e-04 DD step 5576999 load imb.: force 17.0% Step Time Lambda 5577000 111540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05381e+03 1.21875e+04 3.40528e+01 6.95632e+01 -9.09188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47017e+04 -1.52978e+04 -1.25573e+05 3.13814e+04 -9.41920e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 6.14805e+01 2.02767e-04 DD step 5577499 load imb.: force 18.9% Step Time Lambda 5577500 111550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05253e+03 1.21306e+04 2.45467e+01 5.81238e+01 -9.11920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41190e+04 -1.49921e+04 -1.25037e+05 3.14646e+04 -9.35728e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 1.25625e+02 1.99485e-04 DD step 5577999 load imb.: force 20.3% Step Time Lambda 5578000 111560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98878e+03 1.22045e+04 3.22987e+01 6.05931e+01 -9.14132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47850e+04 -1.52054e+04 -1.26117e+05 3.12032e+04 -9.49142e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 1.06489e+02 1.86998e-04 DD step 5578499 load imb.: force 19.4% Step Time Lambda 5578500 111570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08013e+03 1.22692e+04 2.94238e+01 4.18328e+01 -9.13665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48532e+04 -1.52545e+04 -1.26054e+05 3.14746e+04 -9.45791e+04 Temperature Pressure (bar) Constr. rmsd 3.01070e+02 -2.87153e+00 2.01237e-04 DD step 5578999 load imb.: force 20.7% Step Time Lambda 5579000 111580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16147e+03 1.22246e+04 4.03950e+01 6.85419e+01 -9.15750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45959e+04 -1.52428e+04 -1.25919e+05 3.10859e+04 -9.48328e+04 Temperature Pressure (bar) Constr. rmsd 2.97352e+02 -3.56096e+00 1.86795e-04 DD step 5579499 load imb.: force 20.6% Step Time Lambda 5579500 111590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07492e+03 1.21687e+04 2.32075e+01 7.18321e+01 -9.18427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47608e+04 -1.52467e+04 -1.26512e+05 3.09518e+04 -9.55597e+04 Temperature Pressure (bar) Constr. rmsd 2.96069e+02 -2.64906e+01 1.94123e-04 DD step 5579999 load imb.: force 19.9% Step Time Lambda 5580000 111600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01113e+03 1.22729e+04 5.40614e+01 7.64739e+01 -9.06072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51905e+04 -1.53001e+04 -1.25683e+05 3.15225e+04 -9.41608e+04 Temperature Pressure (bar) Constr. rmsd 3.01528e+02 4.72357e+01 1.92207e-04 DD step 5580499 load imb.: force 22.5% Step Time Lambda 5580500 111610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16510e+03 1.21504e+04 2.24529e+01 5.73001e+01 -9.09949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50603e+04 -1.51110e+04 -1.25771e+05 3.14403e+04 -9.43307e+04 Temperature Pressure (bar) Constr. rmsd 3.00741e+02 4.13948e+01 1.94450e-04 DD step 5580999 load imb.: force 21.5% Step Time Lambda 5581000 111620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05945e+03 1.23355e+04 5.21421e+01 6.31701e+01 -9.08840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53987e+04 -1.52501e+04 -1.26023e+05 3.19190e+04 -9.41035e+04 Temperature Pressure (bar) Constr. rmsd 3.05321e+02 2.48630e+01 2.03287e-04 DD step 5581499 load imb.: force 18.0% Step Time Lambda 5581500 111630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99448e+03 1.20597e+04 2.44073e+01 6.70091e+01 -9.14868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40163e+04 -1.50489e+04 -1.25406e+05 3.18727e+04 -9.35338e+04 Temperature Pressure (bar) Constr. rmsd 3.04878e+02 2.86202e+01 1.89116e-04 DD step 5581999 load imb.: force 18.0% Step Time Lambda 5582000 111640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01473e+03 1.22434e+04 2.63213e+01 4.88182e+01 -9.09072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48354e+04 -1.52349e+04 -1.25644e+05 3.19179e+04 -9.37264e+04 Temperature Pressure (bar) Constr. rmsd 3.05311e+02 5.92700e+00 2.11209e-04 DD step 5582499 load imb.: force 21.0% Step Time Lambda 5582500 111650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08496e+03 1.24056e+04 2.54852e+01 6.18490e+01 -9.16985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46932e+04 -1.52236e+04 -1.26037e+05 3.12155e+04 -9.48219e+04 Temperature Pressure (bar) Constr. rmsd 2.98592e+02 -2.06149e+01 1.85212e-04 DD step 5582999 load imb.: force 18.6% Step Time Lambda 5583000 111660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06573e+03 1.22795e+04 3.33087e+01 4.05882e+01 -9.12684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49756e+04 -1.52424e+04 -1.26067e+05 3.14578e+04 -9.46095e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 -1.18480e+01 1.99407e-04 DD step 5583499 load imb.: force 21.4% Step Time Lambda 5583500 111670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16429e+03 1.23489e+04 2.94040e+01 5.75582e+01 -9.14852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50109e+04 -1.52952e+04 -1.26191e+05 3.14521e+04 -9.47390e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 -6.65915e+01 1.93937e-04 DD step 5583999 load imb.: force 21.9% Step Time Lambda 5584000 111680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13502e+03 1.20327e+04 4.66916e+01 5.61013e+01 -9.14528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42549e+04 -1.51432e+04 -1.25580e+05 3.12692e+04 -9.43112e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 6.92589e+00 1.88737e-04 DD step 5584499 load imb.: force 19.6% Step Time Lambda 5584500 111690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04623e+03 1.22988e+04 3.05337e+01 5.20722e+01 -9.16697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47588e+04 -1.52792e+04 -1.26280e+05 3.13202e+04 -9.49598e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 -2.79733e+01 1.96528e-04 DD step 5584999 load imb.: force 20.3% Step Time Lambda 5585000 111700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03534e+03 1.22779e+04 2.23013e+01 4.61716e+01 -9.16748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49272e+04 -1.52169e+04 -1.26437e+05 3.13305e+04 -9.51067e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 -3.77086e+01 1.95241e-04 DD step 5585499 load imb.: force 22.1% Step Time Lambda 5585500 111710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06051e+03 1.23408e+04 2.19440e+01 7.50669e+01 -9.15004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44966e+04 -1.52427e+04 -1.25741e+05 3.10463e+04 -9.46951e+04 Temperature Pressure (bar) Constr. rmsd 2.96973e+02 1.04386e+02 1.91722e-04 DD step 5585999 load imb.: force 22.1% Step Time Lambda 5586000 111720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19002e+03 1.22449e+04 4.19365e+01 8.17066e+01 -9.10502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47940e+04 -1.52456e+04 -1.25531e+05 3.11469e+04 -9.43842e+04 Temperature Pressure (bar) Constr. rmsd 2.97936e+02 2.91675e+01 1.94940e-04 DD step 5586499 load imb.: force 24.1% Step Time Lambda 5586500 111730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14875e+03 1.23761e+04 1.80336e+01 7.33636e+01 -9.16582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51612e+04 -1.53473e+04 -1.26550e+05 3.11160e+04 -9.54344e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 7.13692e+00 1.92609e-04 DD step 5586999 load imb.: force 17.2% Step Time Lambda 5587000 111740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01791e+03 1.21776e+04 3.12418e+01 7.27797e+01 -9.15664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46986e+04 -1.52313e+04 -1.26197e+05 3.17145e+04 -9.44822e+04 Temperature Pressure (bar) Constr. rmsd 3.03365e+02 -1.81970e+01 1.94774e-04 DD step 5587499 load imb.: force 17.3% Step Time Lambda 5587500 111750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00137e+03 1.22358e+04 4.00083e+01 6.42012e+01 -9.09392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45035e+04 -1.52043e+04 -1.25306e+05 3.09433e+04 -9.43624e+04 Temperature Pressure (bar) Constr. rmsd 2.95988e+02 -8.10516e+00 1.96534e-04 DD step 5587999 load imb.: force 21.6% Step Time Lambda 5588000 111760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00925e+03 1.23261e+04 2.99040e+01 8.50649e+01 -9.06676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48042e+04 -1.52676e+04 -1.25289e+05 3.12180e+04 -9.40711e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 -4.25538e+00 1.92446e-04 DD step 5588499 load imb.: force 17.5% Step Time Lambda 5588500 111770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10862e+03 1.21507e+04 3.70594e+01 4.84033e+01 -9.07346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48543e+04 -1.52007e+04 -1.25445e+05 3.14950e+04 -9.39499e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 6.92091e+01 1.94298e-04 DD step 5588999 load imb.: force 18.0% Step Time Lambda 5589000 111780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92322e+03 1.23348e+04 3.50726e+01 8.93492e+01 -9.07270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50000e+04 -1.52515e+04 -1.25596e+05 3.18856e+04 -9.37105e+04 Temperature Pressure (bar) Constr. rmsd 3.05001e+02 9.50617e+00 2.01717e-04 DD step 5589499 load imb.: force 19.2% Step Time Lambda 5589500 111790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04253e+03 1.21921e+04 2.85413e+01 6.89299e+01 -9.15376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44396e+04 -1.51664e+04 -1.25812e+05 3.17922e+04 -9.40193e+04 Temperature Pressure (bar) Constr. rmsd 3.04108e+02 -6.66598e+01 1.91637e-04 DD step 5589999 load imb.: force 19.3% Step Time Lambda 5590000 111800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07354e+03 1.24710e+04 3.21268e+01 7.45375e+01 -9.14382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51933e+04 -1.53501e+04 -1.26330e+05 3.11264e+04 -9.52041e+04 Temperature Pressure (bar) Constr. rmsd 2.97739e+02 -7.02185e+01 1.86706e-04 DD step 5590499 load imb.: force 21.2% Step Time Lambda 5590500 111810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06174e+03 1.23247e+04 3.59365e+01 6.70429e+01 -9.17494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47680e+04 -1.53411e+04 -1.26369e+05 3.13915e+04 -9.49775e+04 Temperature Pressure (bar) Constr. rmsd 3.00275e+02 1.01062e+01 2.03024e-04 DD step 5590999 load imb.: force 21.3% Step Time Lambda 5591000 111820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86502e+03 1.24132e+04 3.06179e+01 8.29219e+01 -9.12391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50475e+04 -1.52867e+04 -1.26182e+05 3.15013e+04 -9.46802e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 5.45939e+00 1.90087e-04 DD step 5591499 load imb.: force 20.0% Step Time Lambda 5591500 111830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89909e+03 1.23770e+04 2.85048e+01 6.22378e+01 -9.09346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51865e+04 -1.52533e+04 -1.26008e+05 3.13476e+04 -9.46600e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 2.55200e+01 1.92124e-04 DD step 5591999 load imb.: force 18.0% Step Time Lambda 5592000 111840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09469e+03 1.24465e+04 3.31112e+01 5.91792e+01 -9.13976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48977e+04 -1.52853e+04 -1.25947e+05 3.15786e+04 -9.43685e+04 Temperature Pressure (bar) Constr. rmsd 3.02065e+02 -3.34926e+01 1.93699e-04 DD step 5592499 load imb.: force 19.3% Step Time Lambda 5592500 111850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12093e+03 1.24542e+04 4.91823e+01 8.03949e+01 -9.12376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41442e+04 -1.51831e+04 -1.24860e+05 3.16605e+04 -9.31996e+04 Temperature Pressure (bar) Constr. rmsd 3.02848e+02 -7.66183e+01 2.11057e-04 DD step 5592999 load imb.: force 19.7% Step Time Lambda 5593000 111860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00966e+03 1.22008e+04 2.45529e+01 6.47734e+01 -9.15020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46541e+04 -1.51302e+04 -1.25986e+05 3.11487e+04 -9.48377e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 4.01577e+01 1.97591e-04 DD step 5593499 load imb.: force 21.1% Step Time Lambda 5593500 111870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12851e+03 1.20202e+04 5.74479e+01 5.21325e+01 -9.09331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41770e+04 -1.51148e+04 -1.24967e+05 3.14814e+04 -9.34852e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 1.94928e-01 1.88066e-04 DD step 5593999 load imb.: force 21.7% Step Time Lambda 5594000 111880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91773e+03 1.22993e+04 2.78392e+01 5.27202e+01 -9.12551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49055e+04 -1.51596e+04 -1.26023e+05 3.17840e+04 -9.42387e+04 Temperature Pressure (bar) Constr. rmsd 3.04029e+02 -2.80214e+01 1.93863e-04 DD step 5594499 load imb.: force 20.5% Step Time Lambda 5594500 111890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11293e+03 1.21381e+04 2.80116e+01 6.64001e+01 -9.14395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40259e+04 -1.51865e+04 -1.25306e+05 3.12336e+04 -9.40728e+04 Temperature Pressure (bar) Constr. rmsd 2.98765e+02 -5.40976e+01 1.95745e-04 DD step 5594999 load imb.: force 22.0% Step Time Lambda 5595000 111900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06064e+03 1.20758e+04 2.15130e+01 4.92463e+01 -9.09315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48619e+04 -1.51855e+04 -1.25772e+05 3.12619e+04 -9.45098e+04 Temperature Pressure (bar) Constr. rmsd 2.99035e+02 -3.33737e+01 1.84569e-04 DD step 5595499 load imb.: force 18.6% Step Time Lambda 5595500 111910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04378e+03 1.21221e+04 2.84351e+01 7.72140e+01 -9.10690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45785e+04 -1.51882e+04 -1.25564e+05 3.15507e+04 -9.40135e+04 Temperature Pressure (bar) Constr. rmsd 3.01798e+02 -4.34056e+01 2.08315e-04 DD step 5595999 load imb.: force 18.1% Step Time Lambda 5596000 111920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19962e+03 1.24202e+04 1.63875e+01 7.47087e+01 -9.17153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46291e+04 -1.52766e+04 -1.25910e+05 3.14682e+04 -9.44419e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 -7.28999e+01 1.94628e-04 DD step 5596499 load imb.: force 23.2% Step Time Lambda 5596500 111930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16874e+03 1.22257e+04 3.66300e+01 6.15433e+01 -9.12477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43621e+04 -1.53119e+04 -1.25429e+05 3.16378e+04 -9.37912e+04 Temperature Pressure (bar) Constr. rmsd 3.02631e+02 5.19499e+01 1.99152e-04 DD step 5596999 load imb.: force 19.2% Step Time Lambda 5597000 111940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31911e+03 1.22329e+04 2.42703e+01 7.02908e+01 -9.16371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49842e+04 -1.52922e+04 -1.26267e+05 3.15407e+04 -9.47263e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 3.64504e+01 2.01558e-04 DD step 5597499 load imb.: force 21.9% Step Time Lambda 5597500 111950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22956e+03 1.24374e+04 2.85858e+01 9.17998e+01 -9.11555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50154e+04 -1.53146e+04 -1.25698e+05 3.14648e+04 -9.42335e+04 Temperature Pressure (bar) Constr. rmsd 3.00976e+02 -6.25674e+01 2.19216e-04 DD step 5597999 load imb.: force 19.5% Step Time Lambda 5598000 111960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14983e+03 1.22851e+04 2.20866e+01 7.96075e+01 -9.20570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42264e+04 -1.53160e+04 -1.26063e+05 3.13444e+04 -9.47184e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 8.81356e+01 2.03948e-04 DD step 5598499 load imb.: force 18.0% Step Time Lambda 5598500 111970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20006e+03 1.23972e+04 2.79297e+01 8.16533e+01 -9.11977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52701e+04 -1.53208e+04 -1.26082e+05 3.13076e+04 -9.47742e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 7.23187e+01 1.88657e-04 DD step 5598999 load imb.: force 18.9% Step Time Lambda 5599000 111980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03121e+03 1.22750e+04 3.48640e+01 6.95032e+01 -9.13856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50077e+04 -1.52536e+04 -1.26236e+05 3.12612e+04 -9.49751e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 -4.60773e+01 1.91610e-04 DD step 5599499 load imb.: force 21.1% Step Time Lambda 5599500 111990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94023e+03 1.22634e+04 3.67868e+01 5.98637e+01 -9.07988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46095e+04 -1.53341e+04 -1.25442e+05 3.14349e+04 -9.40072e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 -2.51455e+01 1.98814e-04 DD step 5599999 load imb.: force 17.5% Step Time Lambda 5600000 112000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06999e+03 1.24815e+04 3.34494e+01 4.63704e+01 -9.09399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52138e+04 -1.54058e+04 -1.25928e+05 3.16083e+04 -9.43200e+04 Temperature Pressure (bar) Constr. rmsd 3.02349e+02 -8.93295e+01 2.04000e-04 DD step 5600499 load imb.: force 18.7% Step Time Lambda 5600500 112010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06944e+03 1.21131e+04 2.00317e+01 5.65478e+01 -9.13305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39055e+04 -1.52228e+04 -1.25200e+05 3.10894e+04 -9.41104e+04 Temperature Pressure (bar) Constr. rmsd 2.97385e+02 -1.52528e+01 1.94786e-04 DD step 5600999 load imb.: force 18.4% Step Time Lambda 5601000 112020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12660e+03 1.22596e+04 3.43713e+01 6.01183e+01 -9.10997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45749e+04 -1.53417e+04 -1.25536e+05 3.13426e+04 -9.41930e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 -8.31681e+01 2.06276e-04 DD step 5601499 load imb.: force 18.5% Step Time Lambda 5601500 112030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20642e+03 1.21882e+04 1.73755e+01 8.40818e+01 -9.14837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45088e+04 -1.52480e+04 -1.25744e+05 3.14305e+04 -9.43139e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 -6.75493e+01 1.91458e-04 DD step 5601999 load imb.: force 22.5% Step Time Lambda 5602000 112040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08407e+03 1.22443e+04 2.46309e+01 6.09288e+01 -9.13413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45258e+04 -1.52014e+04 -1.25655e+05 3.15803e+04 -9.40743e+04 Temperature Pressure (bar) Constr. rmsd 3.02081e+02 1.00354e+02 2.08013e-04 DD step 5602499 load imb.: force 18.1% Step Time Lambda 5602500 112050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06103e+03 1.21539e+04 2.39287e+01 5.45621e+01 -9.08516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43618e+04 -1.52448e+04 -1.25165e+05 3.14490e+04 -9.37157e+04 Temperature Pressure (bar) Constr. rmsd 3.00825e+02 3.11534e+01 1.94864e-04 DD step 5602999 load imb.: force 20.0% Step Time Lambda 5603000 112060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02245e+03 1.21604e+04 3.43197e+01 5.14779e+01 -9.13130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53457e+04 -1.52050e+04 -1.26595e+05 3.12873e+04 -9.53077e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 9.22905e+00 1.90083e-04 DD step 5603499 load imb.: force 20.4% Step Time Lambda 5603500 112070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95116e+03 1.23151e+04 2.00305e+01 4.97060e+01 -9.11769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53609e+04 -1.53461e+04 -1.26548e+05 3.14332e+04 -9.51148e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 -2.98887e+01 2.00237e-04 DD step 5603999 load imb.: force 19.6% Step Time Lambda 5604000 112080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01175e+03 1.21687e+04 2.34771e+01 5.49643e+01 -9.14804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43611e+04 -1.51494e+04 -1.25732e+05 3.09177e+04 -9.48142e+04 Temperature Pressure (bar) Constr. rmsd 2.95743e+02 -5.07677e+01 1.82651e-04 DD step 5604499 load imb.: force 19.7% Step Time Lambda 5604500 112090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09935e+03 1.23151e+04 4.11395e+01 7.51243e+01 -9.13742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42340e+04 -1.52123e+04 -1.25290e+05 3.12609e+04 -9.40290e+04 Temperature Pressure (bar) Constr. rmsd 2.99026e+02 -5.56206e+01 2.05900e-04 DD step 5604999 load imb.: force 17.1% Step Time Lambda 5605000 112100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12722e+03 1.24856e+04 2.38490e+01 5.19467e+01 -9.19160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53742e+04 -1.54913e+04 -1.27093e+05 3.11383e+04 -9.59546e+04 Temperature Pressure (bar) Constr. rmsd 2.97853e+02 5.55048e+01 1.93317e-04 DD step 5605499 load imb.: force 18.6% Step Time Lambda 5605500 112110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28066e+03 1.21906e+04 2.78878e+01 3.63865e+01 -9.18410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47412e+04 -1.53969e+04 -1.26444e+05 3.13527e+04 -9.50908e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 -7.00722e+01 1.98703e-04 DD step 5605999 load imb.: force 19.2% Step Time Lambda 5606000 112120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04617e+03 1.22568e+04 2.20262e+01 6.37191e+01 -9.09101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49503e+04 -1.52829e+04 -1.25755e+05 3.11843e+04 -9.45702e+04 Temperature Pressure (bar) Constr. rmsd 2.98293e+02 -5.03186e+01 1.96911e-04 DD step 5606499 load imb.: force 18.7% Step Time Lambda 5606500 112130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90028e+03 1.23920e+04 3.46235e+01 6.37298e+01 -9.14025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50042e+04 -1.52545e+04 -1.26271e+05 3.17019e+04 -9.45686e+04 Temperature Pressure (bar) Constr. rmsd 3.03244e+02 2.22378e+01 1.98474e-04 DD step 5606999 load imb.: force 24.0% Step Time Lambda 5607000 112140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04258e+03 1.21778e+04 4.17321e+01 8.67008e+01 -9.13421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45515e+04 -1.51365e+04 -1.25681e+05 3.15606e+04 -9.41207e+04 Temperature Pressure (bar) Constr. rmsd 3.01893e+02 -6.57850e+01 1.88380e-04 DD step 5607499 load imb.: force 19.1% Step Time Lambda 5607500 112150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98548e+03 1.22195e+04 2.19183e+01 5.90025e+01 -9.08746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44099e+04 -1.51435e+04 -1.25142e+05 3.17694e+04 -9.33727e+04 Temperature Pressure (bar) Constr. rmsd 3.03890e+02 5.67994e+01 2.02111e-04 DD step 5607999 load imb.: force 19.2% Step Time Lambda 5608000 112160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17314e+03 1.21564e+04 2.58465e+01 7.38014e+01 -9.09687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48345e+04 -1.51918e+04 -1.25566e+05 3.17407e+04 -9.38251e+04 Temperature Pressure (bar) Constr. rmsd 3.03615e+02 9.62086e+01 2.04792e-04 DD step 5608499 load imb.: force 21.5% Step Time Lambda 5608500 112170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85265e+03 1.22916e+04 2.41019e+01 6.92008e+01 -9.14390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50584e+04 -1.51708e+04 -1.26431e+05 3.12633e+04 -9.51674e+04 Temperature Pressure (bar) Constr. rmsd 2.99049e+02 -1.63401e+01 1.94664e-04 DD step 5608999 load imb.: force 19.3% Step Time Lambda 5609000 112180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12571e+03 1.24224e+04 2.42297e+01 7.00182e+01 -9.11302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50110e+04 -1.53151e+04 -1.25814e+05 3.11412e+04 -9.46728e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 3.88482e+01 1.99103e-04 DD step 5609499 load imb.: force 17.5% Step Time Lambda 5609500 112190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97605e+03 1.24424e+04 3.49485e+01 3.88400e+01 -9.11858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53186e+04 -1.52110e+04 -1.26223e+05 3.17474e+04 -9.44758e+04 Temperature Pressure (bar) Constr. rmsd 3.03679e+02 1.77627e+01 2.07279e-04 DD step 5609999 load imb.: force 20.7% Step Time Lambda 5610000 112200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18056e+03 1.21374e+04 3.55864e+01 8.22930e+01 -9.15653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53458e+04 -1.52081e+04 -1.26683e+05 3.14354e+04 -9.52480e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 1.67022e+01 1.94891e-04 DD step 5610499 load imb.: force 19.4% Step Time Lambda 5610500 112210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90160e+03 1.23863e+04 3.78545e+01 5.59953e+01 -9.11226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44201e+04 -1.51679e+04 -1.25329e+05 3.14315e+04 -9.38974e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 -8.78535e+01 2.10130e-04 DD step 5610999 load imb.: force 17.0% Step Time Lambda 5611000 112220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12893e+03 1.22263e+04 2.99303e+01 5.72483e+01 -9.12579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44874e+04 -1.52199e+04 -1.25523e+05 3.09147e+04 -9.46080e+04 Temperature Pressure (bar) Constr. rmsd 2.95714e+02 -2.40026e+01 1.94125e-04 DD step 5611499 load imb.: force 17.5% Step Time Lambda 5611500 112230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11459e+03 1.23819e+04 3.80233e+01 5.75549e+01 -9.15760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47423e+04 -1.53313e+04 -1.26058e+05 3.14472e+04 -9.46103e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 9.95010e+01 1.88218e-04 DD step 5611999 load imb.: force 18.7% Step Time Lambda 5612000 112240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03957e+03 1.23734e+04 2.83651e+01 5.10658e+01 -9.05717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48451e+04 -1.52310e+04 -1.25155e+05 3.12681e+04 -9.38873e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 9.21350e+01 1.95576e-04 DD step 5612499 load imb.: force 22.3% Step Time Lambda 5612500 112250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97118e+03 1.21487e+04 3.47376e+01 5.76602e+01 -9.08669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40044e+04 -1.50784e+04 -1.24737e+05 3.16364e+04 -9.31009e+04 Temperature Pressure (bar) Constr. rmsd 3.02618e+02 -8.24930e+00 1.95469e-04 DD step 5612999 load imb.: force 18.0% Step Time Lambda 5613000 112260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22964e+03 1.20701e+04 2.13937e+01 6.77669e+01 -9.17380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43561e+04 -1.53081e+04 -1.26013e+05 3.15699e+04 -9.44434e+04 Temperature Pressure (bar) Constr. rmsd 3.01982e+02 -3.43095e+01 2.01773e-04 DD step 5613499 load imb.: force 19.8% Step Time Lambda 5613500 112270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08249e+03 1.24154e+04 2.57292e+01 7.84941e+01 -9.09600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55745e+04 -1.54085e+04 -1.26341e+05 3.18887e+04 -9.44522e+04 Temperature Pressure (bar) Constr. rmsd 3.05031e+02 -3.13234e+01 1.93176e-04 DD step 5613999 load imb.: force 17.3% Step Time Lambda 5614000 112280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88464e+03 1.20676e+04 3.83699e+01 6.73015e+01 -9.14548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39241e+04 -1.49844e+04 -1.25305e+05 3.14546e+04 -9.38509e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 -8.59316e+01 1.94536e-04 DD step 5614499 load imb.: force 17.9% Step Time Lambda 5614500 112290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03430e+03 1.22101e+04 2.42234e+01 7.71617e+01 -9.06815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43661e+04 -1.52260e+04 -1.24928e+05 3.10662e+04 -9.38615e+04 Temperature Pressure (bar) Constr. rmsd 2.97163e+02 -1.14875e+01 1.99415e-04 DD step 5614999 load imb.: force 18.2% Step Time Lambda 5615000 112300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03227e+03 1.21696e+04 3.81948e+01 5.26640e+01 -9.09649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52551e+04 -1.51886e+04 -1.26116e+05 3.15108e+04 -9.46051e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 1.56365e+01 1.93236e-04 DD step 5615499 load imb.: force 19.5% Step Time Lambda 5615500 112310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92811e+03 1.23700e+04 3.32724e+01 8.48835e+01 -9.07157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53702e+04 -1.52095e+04 -1.25879e+05 3.19722e+04 -9.39070e+04 Temperature Pressure (bar) Constr. rmsd 3.05830e+02 -4.32806e+01 1.96646e-04 DD step 5615999 load imb.: force 18.2% Step Time Lambda 5616000 112320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15508e+03 1.20827e+04 3.59737e+01 8.74773e+01 -9.12298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47754e+04 -1.52675e+04 -1.25911e+05 3.12866e+04 -9.46249e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 -3.34428e+01 1.92194e-04 DD step 5616499 load imb.: force 16.5% Step Time Lambda 5616500 112330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11123e+03 1.23241e+04 2.72140e+01 9.51786e+01 -9.14926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43117e+04 -1.52747e+04 -1.25521e+05 3.07146e+04 -9.48066e+04 Temperature Pressure (bar) Constr. rmsd 2.93800e+02 -8.24984e+01 1.84328e-04 DD step 5616999 load imb.: force 17.1% Step Time Lambda 5617000 112340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16245e+03 1.21569e+04 3.87584e+01 7.48926e+01 -9.09515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45699e+04 -1.51951e+04 -1.25284e+05 3.14505e+04 -9.38330e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 3.21711e+00 2.01062e-04 DD step 5617499 load imb.: force 21.6% Step Time Lambda 5617500 112350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92715e+03 1.22798e+04 2.67003e+01 6.29728e+01 -9.14391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53759e+04 -1.53623e+04 -1.26881e+05 3.12676e+04 -9.56132e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 1.67482e+01 2.02105e-04 DD step 5617999 load imb.: force 18.0% Step Time Lambda 5618000 112360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11105e+03 1.23091e+04 2.66615e+01 5.84435e+01 -9.12821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49434e+04 -1.54369e+04 -1.26157e+05 3.15665e+04 -9.45907e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -5.33980e+01 2.05692e-04 DD step 5618499 load imb.: force 18.5% Step Time Lambda 5618500 112370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09170e+03 1.21061e+04 4.02528e+01 5.39736e+01 -9.13371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45118e+04 -1.51497e+04 -1.25707e+05 3.12519e+04 -9.44548e+04 Temperature Pressure (bar) Constr. rmsd 2.98939e+02 -6.40463e+01 1.90078e-04 DD step 5618999 load imb.: force 18.1% Step Time Lambda 5619000 112380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18981e+03 1.24408e+04 3.60729e+01 6.44598e+01 -9.14544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53643e+04 -1.53033e+04 -1.26391e+05 3.13791e+04 -9.50117e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 1.47441e+02 1.98733e-04 DD step 5619499 load imb.: force 17.0% Step Time Lambda 5619500 112390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14775e+03 1.21820e+04 3.38191e+01 7.47921e+01 -9.16719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49989e+04 -1.53511e+04 -1.26584e+05 3.15844e+04 -9.49992e+04 Temperature Pressure (bar) Constr. rmsd 3.02120e+02 -2.11041e+01 1.98644e-04 DD step 5619999 load imb.: force 21.3% Step Time Lambda 5620000 112400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11984e+03 1.23611e+04 3.67058e+01 6.30727e+01 -9.16978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52082e+04 -1.53141e+04 -1.26639e+05 3.15054e+04 -9.51339e+04 Temperature Pressure (bar) Constr. rmsd 3.01364e+02 3.12180e+01 2.02107e-04 DD step 5620499 load imb.: force 20.1% Step Time Lambda 5620500 112410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28243e+03 1.20338e+04 2.57532e+01 6.19855e+01 -9.10660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45791e+04 -1.52053e+04 -1.25446e+05 3.13571e+04 -9.40893e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 1.01457e+02 1.98533e-04 DD step 5620999 load imb.: force 20.3% Step Time Lambda 5621000 112420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17012e+03 1.20736e+04 2.12477e+01 6.40676e+01 -9.15238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43245e+04 -1.52126e+04 -1.25732e+05 3.15545e+04 -9.41774e+04 Temperature Pressure (bar) Constr. rmsd 3.01834e+02 -9.02888e+01 1.94751e-04 DD step 5621499 load imb.: force 18.6% Step Time Lambda 5621500 112430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80429e+03 1.21988e+04 4.04911e+01 5.39638e+01 -9.12698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45609e+04 -1.51996e+04 -1.25933e+05 3.13670e+04 -9.45658e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 9.61035e+01 1.97710e-04 DD step 5621999 load imb.: force 21.5% Step Time Lambda 5622000 112440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20428e+03 1.23341e+04 2.69294e+01 6.43387e+01 -9.12924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45599e+04 -1.53218e+04 -1.25544e+05 3.15548e+04 -9.39896e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 3.15228e+01 1.95137e-04 DD step 5622499 load imb.: force 18.7% Step Time Lambda 5622500 112450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97292e+03 1.22233e+04 4.54221e+01 4.99922e+01 -9.17601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46224e+04 -1.51515e+04 -1.26242e+05 3.12628e+04 -9.49795e+04 Temperature Pressure (bar) Constr. rmsd 2.99044e+02 3.05768e+00 1.94651e-04 DD step 5622999 load imb.: force 17.0% Step Time Lambda 5623000 112460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28119e+03 1.21825e+04 5.55257e+01 5.72583e+01 -9.12494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49319e+04 -1.53280e+04 -1.25933e+05 3.16446e+04 -9.42882e+04 Temperature Pressure (bar) Constr. rmsd 3.02696e+02 -3.98864e+01 1.88243e-04 DD step 5623499 load imb.: force 18.6% Step Time Lambda 5623500 112470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01489e+03 1.20861e+04 3.68689e+01 6.15084e+01 -9.13078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46694e+04 -1.50739e+04 -1.25852e+05 3.13600e+04 -9.44916e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 -6.47115e+01 1.86008e-04 DD step 5623999 load imb.: force 19.0% Step Time Lambda 5624000 112480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21099e+03 1.21210e+04 2.46843e+01 5.81036e+01 -9.14733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46178e+04 -1.52475e+04 -1.25924e+05 3.16498e+04 -9.42740e+04 Temperature Pressure (bar) Constr. rmsd 3.02745e+02 1.75280e+01 2.13591e-04 DD step 5624499 load imb.: force 22.2% Step Time Lambda 5624500 112490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03184e+03 1.23543e+04 3.21836e+01 6.50517e+01 -9.16194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49448e+04 -1.52332e+04 -1.26314e+05 3.14583e+04 -9.48556e+04 Temperature Pressure (bar) Constr. rmsd 3.00914e+02 2.33748e+01 2.07322e-04 DD step 5624999 load imb.: force 18.9% Step Time Lambda 5625000 112500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08659e+03 1.21193e+04 3.90349e+01 4.77985e+01 -9.09308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46173e+04 -1.52115e+04 -1.25467e+05 3.11058e+04 -9.43611e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 8.35794e+01 1.89262e-04 DD step 5625499 load imb.: force 20.9% Step Time Lambda 5625500 112510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88783e+03 1.20403e+04 3.15504e+01 5.73855e+01 -9.11398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45063e+04 -1.51081e+04 -1.25737e+05 3.14855e+04 -9.42515e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 9.17866e+01 1.96548e-04 DD step 5625999 load imb.: force 18.9% Step Time Lambda 5626000 112520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97575e+03 1.22784e+04 3.90496e+01 7.34453e+01 -9.15532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40409e+04 -1.51685e+04 -1.25396e+05 3.16562e+04 -9.37398e+04 Temperature Pressure (bar) Constr. rmsd 3.02807e+02 -8.38118e+01 2.00467e-04 DD step 5626499 load imb.: force 18.5% Step Time Lambda 5626500 112530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99985e+03 1.22580e+04 3.24587e+01 7.28931e+01 -9.13043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44791e+04 -1.51316e+04 -1.25552e+05 3.10428e+04 -9.45090e+04 Temperature Pressure (bar) Constr. rmsd 2.96940e+02 2.43936e+00 2.01836e-04 DD step 5626999 load imb.: force 20.7% Step Time Lambda 5627000 112540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16975e+03 1.19715e+04 4.11002e+01 4.55648e+01 -9.14093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45392e+04 -1.51382e+04 -1.25859e+05 3.14648e+04 -9.43940e+04 Temperature Pressure (bar) Constr. rmsd 3.00976e+02 3.04539e+01 1.88072e-04 DD step 5627499 load imb.: force 18.4% Step Time Lambda 5627500 112550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00240e+03 1.22361e+04 4.08117e+01 5.01122e+01 -9.08800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46775e+04 -1.52676e+04 -1.25496e+05 3.17905e+04 -9.37052e+04 Temperature Pressure (bar) Constr. rmsd 3.04092e+02 2.27871e+01 1.89568e-04 DD step 5627999 load imb.: force 19.8% Step Time Lambda 5628000 112560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16594e+03 1.21734e+04 4.61428e+01 5.76660e+01 -9.11230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47589e+04 -1.52241e+04 -1.25663e+05 3.13113e+04 -9.43516e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 3.00225e+01 1.96807e-04 DD step 5628499 load imb.: force 18.4% Step Time Lambda 5628500 112570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00868e+03 1.23775e+04 3.56374e+01 5.48275e+01 -9.15231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48697e+04 -1.53031e+04 -1.26219e+05 3.17473e+04 -9.44719e+04 Temperature Pressure (bar) Constr. rmsd 3.03678e+02 -8.28211e+01 1.98783e-04 DD step 5628999 load imb.: force 20.5% Step Time Lambda 5629000 112580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20780e+03 1.22192e+04 4.17784e+01 6.67814e+01 -9.11304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46989e+04 -1.52455e+04 -1.25539e+05 3.17883e+04 -9.37509e+04 Temperature Pressure (bar) Constr. rmsd 3.04071e+02 -8.62260e+01 1.96050e-04 DD step 5629499 load imb.: force 18.3% Step Time Lambda 5629500 112590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09971e+03 1.20585e+04 4.78932e+01 5.12485e+01 -9.14870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46360e+04 -1.52043e+04 -1.26070e+05 3.07038e+04 -9.53662e+04 Temperature Pressure (bar) Constr. rmsd 2.93697e+02 -5.80128e+01 1.94311e-04 DD step 5629999 load imb.: force 16.9% Step Time Lambda 5630000 112600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18395e+03 1.23118e+04 4.88143e+01 4.02348e+01 -9.15142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47676e+04 -1.51667e+04 -1.25864e+05 3.10999e+04 -9.47638e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 -4.40865e+01 1.96538e-04 DD step 5630499 load imb.: force 19.3% Step Time Lambda 5630500 112610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18025e+03 1.21987e+04 4.14318e+01 5.46173e+01 -9.10592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49084e+04 -1.52718e+04 -1.25764e+05 3.15982e+04 -9.41662e+04 Temperature Pressure (bar) Constr. rmsd 3.02252e+02 2.61407e+01 2.06916e-04 DD step 5630999 load imb.: force 17.2% Step Time Lambda 5631000 112620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27959e+03 1.21119e+04 4.81939e+01 4.39554e+01 -9.16871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49159e+04 -1.52480e+04 -1.26367e+05 3.11836e+04 -9.51838e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 2.21536e+01 1.96229e-04 DD step 5631499 load imb.: force 21.5% Step Time Lambda 5631500 112630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08049e+03 1.22966e+04 5.58746e+01 4.27746e+01 -9.11992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46965e+04 -1.52580e+04 -1.25678e+05 3.15385e+04 -9.41394e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 3.95341e+00 2.00322e-04 DD step 5631999 load imb.: force 19.0% Step Time Lambda 5632000 112640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16953e+03 1.22908e+04 4.18203e+01 7.16846e+01 -9.12909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50235e+04 -1.53349e+04 -1.26075e+05 3.15904e+04 -9.44850e+04 Temperature Pressure (bar) Constr. rmsd 3.02177e+02 3.48721e+01 1.98828e-04 DD step 5632499 load imb.: force 16.2% Step Time Lambda 5632500 112650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04277e+03 1.22179e+04 4.11442e+01 7.76718e+01 -9.10140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51367e+04 -1.53413e+04 -1.26113e+05 3.15073e+04 -9.46052e+04 Temperature Pressure (bar) Constr. rmsd 3.01383e+02 -5.34084e+01 2.12341e-04 DD step 5632999 load imb.: force 17.2% Step Time Lambda 5633000 112660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08488e+03 1.21087e+04 4.23992e+01 6.20731e+01 -9.12278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42151e+04 -1.51173e+04 -1.25262e+05 3.14209e+04 -9.38412e+04 Temperature Pressure (bar) Constr. rmsd 3.00557e+02 -6.99207e+00 1.88071e-04 DD step 5633499 load imb.: force 18.3% Step Time Lambda 5633500 112670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08570e+03 1.21348e+04 2.79944e+01 6.80113e+01 -9.13839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43941e+04 -1.52224e+04 -1.25684e+05 3.15671e+04 -9.41168e+04 Temperature Pressure (bar) Constr. rmsd 3.01955e+02 -1.81459e+01 2.01077e-04 DD step 5633999 load imb.: force 19.4% Step Time Lambda 5634000 112680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21514e+03 1.21952e+04 4.49331e+01 6.47413e+01 -9.17354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47855e+04 -1.53358e+04 -1.26337e+05 3.10272e+04 -9.53094e+04 Temperature Pressure (bar) Constr. rmsd 2.96790e+02 -2.89333e+00 1.79956e-04 DD step 5634499 load imb.: force 17.9% Step Time Lambda 5634500 112690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14589e+03 1.23670e+04 4.53699e+01 6.96830e+01 -9.10154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53658e+04 -1.54860e+04 -1.26239e+05 3.15233e+04 -9.47158e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 9.62533e+00 2.06521e-04 DD step 5634999 load imb.: force 18.3% Step Time Lambda 5635000 112700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07700e+03 1.20040e+04 4.10325e+01 6.56174e+01 -9.11756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41567e+04 -1.52109e+04 -1.25356e+05 3.13945e+04 -9.39611e+04 Temperature Pressure (bar) Constr. rmsd 3.00304e+02 5.10621e+01 2.03561e-04 DD step 5635499 load imb.: force 17.1% Step Time Lambda 5635500 112710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08842e+03 1.23051e+04 3.07912e+01 5.88862e+01 -9.13388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45549e+04 -1.51712e+04 -1.25582e+05 3.12611e+04 -9.43205e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 -3.51158e+01 2.07021e-04 DD step 5635999 load imb.: force 19.9% Step Time Lambda 5636000 112720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01949e+03 1.20859e+04 3.81181e+01 8.32607e+01 -9.17284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44275e+04 -1.51048e+04 -1.26034e+05 3.11524e+04 -9.48814e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 -1.15416e+02 1.95558e-04 DD step 5636499 load imb.: force 20.3% Step Time Lambda 5636500 112730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99070e+03 1.23106e+04 3.73555e+01 5.57381e+01 -9.11545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52188e+04 -1.51963e+04 -1.26175e+05 3.11800e+04 -9.49952e+04 Temperature Pressure (bar) Constr. rmsd 2.98252e+02 8.13071e+01 1.98513e-04 DD step 5636999 load imb.: force 19.1% Step Time Lambda 5637000 112740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23212e+03 1.21770e+04 3.72117e+01 5.81682e+01 -9.11582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48144e+04 -1.52780e+04 -1.25746e+05 3.10855e+04 -9.46605e+04 Temperature Pressure (bar) Constr. rmsd 2.97348e+02 -3.88693e+01 1.96023e-04 DD step 5637499 load imb.: force 19.2% Step Time Lambda 5637500 112750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19671e+03 1.21090e+04 2.39681e+01 5.83317e+01 -9.09971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50267e+04 -1.52879e+04 -1.25924e+05 3.17685e+04 -9.41552e+04 Temperature Pressure (bar) Constr. rmsd 3.03881e+02 -2.05410e+01 2.00938e-04 DD step 5637999 load imb.: force 18.0% Step Time Lambda 5638000 112760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06124e+03 1.21980e+04 1.95378e+01 5.55253e+01 -9.08650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51395e+04 -1.52507e+04 -1.25921e+05 3.12528e+04 -9.46681e+04 Temperature Pressure (bar) Constr. rmsd 2.98948e+02 3.57635e+01 1.97812e-04 DD step 5638499 load imb.: force 21.3% Step Time Lambda 5638500 112770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38650e+03 1.21611e+04 4.36247e+01 5.13885e+01 -9.12144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42488e+04 -1.52637e+04 -1.25084e+05 3.15423e+04 -9.35420e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 -1.20110e+01 1.95740e-04 DD step 5638999 load imb.: force 18.3% Step Time Lambda 5639000 112780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28824e+03 1.23014e+04 4.47292e+01 6.28590e+01 -9.11135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49820e+04 -1.53602e+04 -1.25759e+05 3.10645e+04 -9.46940e+04 Temperature Pressure (bar) Constr. rmsd 2.97147e+02 -1.08089e+02 1.95201e-04 DD step 5639499 load imb.: force 21.2% Step Time Lambda 5639500 112790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16754e+03 1.23327e+04 2.95546e+01 7.50105e+01 -9.11922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51789e+04 -1.53344e+04 -1.26101e+05 3.13506e+04 -9.47500e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 -2.87357e+01 1.87088e-04 DD step 5639999 load imb.: force 21.0% Step Time Lambda 5640000 112800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91671e+03 1.23319e+04 3.80519e+01 6.37098e+01 -9.07057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50415e+04 -1.53066e+04 -1.25703e+05 3.13779e+04 -9.43255e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 7.31980e+01 1.85555e-04 DD step 5640499 load imb.: force 24.2% Step Time Lambda 5640500 112810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94837e+03 1.21486e+04 4.18638e+01 4.88021e+01 -9.11948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52283e+04 -1.52702e+04 -1.26506e+05 3.15065e+04 -9.49993e+04 Temperature Pressure (bar) Constr. rmsd 3.01375e+02 8.06930e+01 2.00597e-04 DD step 5640999 load imb.: force 18.7% Step Time Lambda 5641000 112820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13608e+03 1.22027e+04 4.81219e+01 5.06210e+01 -9.11174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48759e+04 -1.53153e+04 -1.25871e+05 3.12444e+04 -9.46266e+04 Temperature Pressure (bar) Constr. rmsd 2.98868e+02 -8.64705e+01 1.99116e-04 DD step 5641499 load imb.: force 16.9% Step Time Lambda 5641500 112830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05624e+03 1.20760e+04 2.97184e+01 6.21243e+01 -9.16253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49984e+04 -1.52561e+04 -1.26656e+05 3.15051e+04 -9.51505e+04 Temperature Pressure (bar) Constr. rmsd 3.01362e+02 5.32689e+01 1.94492e-04 DD step 5641999 load imb.: force 18.5% Step Time Lambda 5642000 112840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18198e+03 1.22556e+04 4.06804e+01 5.32939e+01 -9.11816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52228e+04 -1.54197e+04 -1.26293e+05 3.12006e+04 -9.50920e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 1.11173e+01 1.98815e-04 DD step 5642499 load imb.: force 20.5% Step Time Lambda 5642500 112850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19685e+03 1.22586e+04 3.82398e+01 6.54821e+01 -9.15369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53127e+04 -1.53070e+04 -1.26597e+05 3.15405e+04 -9.50569e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 1.18032e+02 1.94475e-04 DD step 5642999 load imb.: force 19.8% Step Time Lambda 5643000 112860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24270e+03 1.23502e+04 3.75558e+01 5.97478e+01 -9.14612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47389e+04 -1.54305e+04 -1.25940e+05 3.14993e+04 -9.44411e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 -8.48235e+01 1.90967e-04 DD step 5643499 load imb.: force 18.0% Step Time Lambda 5643500 112870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01787e+03 1.20762e+04 2.19294e+01 7.22664e+01 -9.07457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48947e+04 -1.51469e+04 -1.25599e+05 3.15342e+04 -9.40648e+04 Temperature Pressure (bar) Constr. rmsd 3.01640e+02 4.68811e+01 1.93624e-04 DD step 5643999 load imb.: force 20.7% Step Time Lambda 5644000 112880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14293e+03 1.20793e+04 2.94383e+01 6.63736e+01 -9.15144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49461e+04 -1.53206e+04 -1.26463e+05 3.18803e+04 -9.45826e+04 Temperature Pressure (bar) Constr. rmsd 3.04951e+02 9.52640e+01 2.02402e-04 DD step 5644499 load imb.: force 18.6% Step Time Lambda 5644500 112890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05535e+03 1.23062e+04 2.90632e+01 5.90014e+01 -9.16206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49204e+04 -1.53803e+04 -1.26472e+05 3.14103e+04 -9.50613e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 8.07021e+00 1.98359e-04 DD step 5644999 load imb.: force 18.9% Step Time Lambda 5645000 112900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99128e+03 1.22818e+04 2.80973e+01 5.27622e+01 -9.13621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50065e+04 -1.53423e+04 -1.26357e+05 3.10718e+04 -9.52852e+04 Temperature Pressure (bar) Constr. rmsd 2.97216e+02 -2.19756e+01 1.96284e-04 DD step 5645499 load imb.: force 20.4% Step Time Lambda 5645500 112910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10285e+03 1.23026e+04 2.69153e+01 5.40051e+01 -9.15705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50104e+04 -1.52983e+04 -1.26393e+05 3.14380e+04 -9.49549e+04 Temperature Pressure (bar) Constr. rmsd 3.00720e+02 1.08935e+02 2.03015e-04 DD step 5645999 load imb.: force 18.7% Step Time Lambda 5646000 112920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93168e+03 1.20624e+04 3.43484e+01 7.09468e+01 -9.13140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48889e+04 -1.51745e+04 -1.26278e+05 3.12357e+04 -9.50423e+04 Temperature Pressure (bar) Constr. rmsd 2.98785e+02 -2.57809e+00 1.84005e-04 DD step 5646499 load imb.: force 18.7% Step Time Lambda 5646500 112930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00924e+03 1.22174e+04 4.54691e+01 6.55781e+01 -9.16789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53496e+04 -1.53105e+04 -1.27001e+05 3.19116e+04 -9.50897e+04 Temperature Pressure (bar) Constr. rmsd 3.05250e+02 -6.51149e+01 1.95428e-04 DD step 5646999 load imb.: force 18.3% Step Time Lambda 5647000 112940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11382e+03 1.20962e+04 6.11963e+01 5.43400e+01 -9.15922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50942e+04 -1.51662e+04 -1.26527e+05 3.16013e+04 -9.49258e+04 Temperature Pressure (bar) Constr. rmsd 3.02282e+02 4.74025e+00 2.00464e-04 DD step 5647499 load imb.: force 19.3% Step Time Lambda 5647500 112950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00231e+03 1.21624e+04 3.09114e+01 6.37424e+01 -9.14069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45034e+04 -1.52454e+04 -1.25896e+05 3.10850e+04 -9.48113e+04 Temperature Pressure (bar) Constr. rmsd 2.97343e+02 -1.39642e+02 1.95335e-04 DD step 5647999 load imb.: force 19.6% Step Time Lambda 5648000 112960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16514e+03 1.21933e+04 4.96512e+01 5.80725e+01 -9.12071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51210e+04 -1.53387e+04 -1.26201e+05 3.10701e+04 -9.51306e+04 Temperature Pressure (bar) Constr. rmsd 2.97200e+02 8.10434e+01 1.97164e-04 DD step 5648499 load imb.: force 22.9% Step Time Lambda 5648500 112970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05051e+03 1.21200e+04 2.61248e+01 1.04108e+02 -9.04990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51438e+04 -1.51649e+04 -1.25507e+05 3.12896e+04 -9.42173e+04 Temperature Pressure (bar) Constr. rmsd 2.99300e+02 5.81167e+01 1.95869e-04 DD step 5648999 load imb.: force 19.1% Step Time Lambda 5649000 112980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99367e+03 1.21541e+04 3.77668e+01 5.61334e+01 -9.14121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49318e+04 -1.52427e+04 -1.26345e+05 3.10472e+04 -9.52977e+04 Temperature Pressure (bar) Constr. rmsd 2.96981e+02 6.65861e+01 1.90523e-04 DD step 5649499 load imb.: force 19.3% Step Time Lambda 5649500 112990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97753e+03 1.23047e+04 3.20137e+01 5.11988e+01 -9.16771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49416e+04 -1.52012e+04 -1.26454e+05 3.12925e+04 -9.51619e+04 Temperature Pressure (bar) Constr. rmsd 2.99328e+02 -8.18608e+00 1.98157e-04 DD step 5649999 load imb.: force 18.9% Step Time Lambda 5650000 113000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23066e+03 1.21282e+04 4.38015e+01 5.95665e+01 -9.08502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45703e+04 -1.53856e+04 -1.25344e+05 3.17368e+04 -9.36071e+04 Temperature Pressure (bar) Constr. rmsd 3.03578e+02 -1.27987e+01 1.98476e-04 DD step 5650499 load imb.: force 19.0% Step Time Lambda 5650500 113010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21415e+03 1.22976e+04 3.74317e+01 4.83327e+01 -9.15247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42506e+04 -1.52127e+04 -1.25390e+05 3.09117e+04 -9.44787e+04 Temperature Pressure (bar) Constr. rmsd 2.95685e+02 1.64147e+01 2.09080e-04 DD step 5650999 load imb.: force 19.6% Step Time Lambda 5651000 113020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07083e+03 1.21894e+04 2.58409e+01 5.94412e+01 -9.12837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48884e+04 -1.52792e+04 -1.26106e+05 3.09245e+04 -9.51812e+04 Temperature Pressure (bar) Constr. rmsd 2.95808e+02 6.45738e+01 1.97700e-04 DD step 5651499 load imb.: force 21.5% Step Time Lambda 5651500 113030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93930e+03 1.20977e+04 4.29481e+01 6.78846e+01 -9.10794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46393e+04 -1.51365e+04 -1.25707e+05 3.12990e+04 -9.44084e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 -2.74813e+01 2.00966e-04 DD step 5651999 load imb.: force 16.9% Step Time Lambda 5652000 113040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13352e+03 1.20414e+04 4.86487e+01 8.33938e+01 -9.10905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49617e+04 -1.50668e+04 -1.25812e+05 3.11943e+04 -9.46177e+04 Temperature Pressure (bar) Constr. rmsd 2.98389e+02 6.00485e+01 2.04012e-04 DD step 5652499 load imb.: force 15.9% Step Time Lambda 5652500 113050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02224e+03 1.21091e+04 5.15337e+01 4.86129e+01 -9.16433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47902e+04 -1.51927e+04 -1.26395e+05 3.15776e+04 -9.48171e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 2.93861e+01 2.00966e-04 DD step 5652999 load imb.: force 21.3% Step Time Lambda 5653000 113060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16708e+03 1.22226e+04 3.36880e+01 6.42687e+01 -9.16022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54297e+04 -1.53496e+04 -1.26894e+05 3.15432e+04 -9.53507e+04 Temperature Pressure (bar) Constr. rmsd 3.01726e+02 6.12436e+01 2.04286e-04 DD step 5653499 load imb.: force 19.7% Step Time Lambda 5653500 113070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24122e+03 1.22476e+04 5.63579e+01 7.46092e+01 -9.10196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53377e+04 -1.53040e+04 -1.26041e+05 3.12638e+04 -9.47777e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 -1.88671e+00 1.96285e-04 DD step 5653999 load imb.: force 19.5% Step Time Lambda 5654000 113080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00088e+03 1.20819e+04 5.45857e+01 5.36758e+01 -9.10080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47687e+04 -1.52411e+04 -1.25827e+05 3.13374e+04 -9.44894e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 -4.63929e+01 1.90448e-04 DD step 5654499 load imb.: force 20.4% Step Time Lambda 5654500 113090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26910e+03 1.23509e+04 3.29992e+01 8.24131e+01 -9.12067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51216e+04 -1.54466e+04 -1.26039e+05 3.14817e+04 -9.45578e+04 Temperature Pressure (bar) Constr. rmsd 3.01138e+02 1.85751e+01 1.98607e-04 DD step 5654999 load imb.: force 17.0% Step Time Lambda 5655000 113100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79717e+03 1.22226e+04 2.84807e+01 7.02976e+01 -9.07419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50135e+04 -1.51609e+04 -1.25798e+05 3.16714e+04 -9.41263e+04 Temperature Pressure (bar) Constr. rmsd 3.02952e+02 -2.72106e+01 1.85045e-04 DD step 5655499 load imb.: force 19.6% Step Time Lambda 5655500 113110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18683e+03 1.22241e+04 3.36808e+01 7.53362e+01 -9.14366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53457e+04 -1.53465e+04 -1.26609e+05 3.13596e+04 -9.52494e+04 Temperature Pressure (bar) Constr. rmsd 2.99969e+02 -8.73233e+01 2.02226e-04 DD step 5655999 load imb.: force 17.0% Step Time Lambda 5656000 113120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18929e+03 1.20700e+04 2.45593e+01 6.40088e+01 -9.16596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39947e+04 -1.53003e+04 -1.25607e+05 3.11645e+04 -9.44423e+04 Temperature Pressure (bar) Constr. rmsd 2.98104e+02 -5.88139e+01 1.95280e-04 DD step 5656499 load imb.: force 20.9% Step Time Lambda 5656500 113130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07100e+03 1.21020e+04 2.78418e+01 8.53894e+01 -9.04640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52980e+04 -1.51960e+04 -1.25672e+05 3.13482e+04 -9.43235e+04 Temperature Pressure (bar) Constr. rmsd 2.99861e+02 9.48163e+01 1.89786e-04 DD step 5656999 load imb.: force 19.2% Step Time Lambda 5657000 113140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04565e+03 1.22020e+04 3.25010e+01 4.85424e+01 -9.11678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46825e+04 -1.51877e+04 -1.25709e+05 3.14814e+04 -9.42280e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 -3.05958e+01 2.01670e-04 DD step 5657499 load imb.: force 21.7% Step Time Lambda 5657500 113150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94316e+03 1.22700e+04 2.87356e+01 6.65211e+01 -9.05838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49496e+04 -1.51924e+04 -1.25417e+05 3.13308e+04 -9.40865e+04 Temperature Pressure (bar) Constr. rmsd 2.99694e+02 8.07436e+01 2.07036e-04 DD step 5657999 load imb.: force 21.6% Step Time Lambda 5658000 113160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12402e+03 1.23246e+04 3.61304e+01 3.89111e+01 -9.13628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52095e+04 -1.53376e+04 -1.26386e+05 3.17104e+04 -9.46759e+04 Temperature Pressure (bar) Constr. rmsd 3.03325e+02 -1.01533e+01 2.04016e-04 DD step 5658499 load imb.: force 19.4% Step Time Lambda 5658500 113170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21684e+03 1.24107e+04 2.36120e+01 5.53844e+01 -9.12821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51843e+04 -1.54101e+04 -1.26170e+05 3.16935e+04 -9.44764e+04 Temperature Pressure (bar) Constr. rmsd 3.03164e+02 9.45348e+01 2.05271e-04 DD step 5658999 load imb.: force 18.7% Step Time Lambda 5659000 113180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23817e+03 1.22183e+04 3.05071e+01 4.89024e+01 -9.11020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47082e+04 -1.52374e+04 -1.25512e+05 3.12388e+04 -9.42730e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 5.16107e+01 1.91789e-04 DD step 5659499 load imb.: force 17.5% Step Time Lambda 5659500 113190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10105e+03 1.22567e+04 4.07437e+01 7.34708e+01 -9.13398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48320e+04 -1.51969e+04 -1.25897e+05 3.16707e+04 -9.42260e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 -3.24103e+01 1.99163e-04 DD step 5659999 load imb.: force 21.7% Step Time Lambda 5660000 113200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10670e+03 1.22583e+04 4.69917e+01 6.38772e+01 -9.12915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50000e+04 -1.52623e+04 -1.26078e+05 3.13246e+04 -9.47534e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 -7.99759e+00 2.05597e-04 DD step 5660499 load imb.: force 17.7% Step Time Lambda 5660500 113210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11174e+03 1.22044e+04 4.95256e+01 6.82071e+01 -9.15129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46597e+04 -1.53224e+04 -1.26061e+05 3.09335e+04 -9.51278e+04 Temperature Pressure (bar) Constr. rmsd 2.95894e+02 -4.01599e+01 1.93941e-04 DD step 5660999 load imb.: force 19.0% Step Time Lambda 5661000 113220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16745e+03 1.22738e+04 2.01932e+01 7.17918e+01 -9.14214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52092e+04 -1.52912e+04 -1.26389e+05 3.07362e+04 -9.56524e+04 Temperature Pressure (bar) Constr. rmsd 2.94007e+02 2.65694e+01 1.92424e-04 DD step 5661499 load imb.: force 19.2% Step Time Lambda 5661500 113230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23808e+03 1.22238e+04 2.03628e+01 5.39140e+01 -9.10766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49742e+04 -1.54461e+04 -1.25961e+05 3.14179e+04 -9.45428e+04 Temperature Pressure (bar) Constr. rmsd 3.00527e+02 5.19629e+01 2.06951e-04 DD step 5661999 load imb.: force 22.9% Step Time Lambda 5662000 113240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05081e+03 1.22251e+04 2.65724e+01 5.17215e+01 -9.08202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53594e+04 -1.52780e+04 -1.26103e+05 3.13774e+04 -9.47261e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 -6.04356e+01 2.08469e-04 DD step 5662499 load imb.: force 19.1% Step Time Lambda 5662500 113250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95253e+03 1.24818e+04 4.22930e+01 8.49874e+01 -9.10103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56297e+04 -1.52828e+04 -1.26361e+05 3.13968e+04 -9.49644e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 3.97523e+01 2.03944e-04 DD step 5662999 load imb.: force 18.0% Step Time Lambda 5663000 113260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10319e+03 1.22481e+04 2.76647e+01 4.11712e+01 -9.11192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51817e+04 -1.51729e+04 -1.26054e+05 3.09554e+04 -9.50983e+04 Temperature Pressure (bar) Constr. rmsd 2.96104e+02 -6.35311e+01 2.02846e-04 DD step 5663499 load imb.: force 16.8% Step Time Lambda 5663500 113270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12831e+03 1.21643e+04 5.15350e+01 6.09933e+01 -9.18609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45854e+04 -1.53576e+04 -1.26399e+05 3.11203e+04 -9.52784e+04 Temperature Pressure (bar) Constr. rmsd 2.97681e+02 -8.13406e+01 1.99883e-04 DD step 5663999 load imb.: force 15.9% Step Time Lambda 5664000 113280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17725e+03 1.21628e+04 3.46268e+01 4.81364e+01 -9.10588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51336e+04 -1.52810e+04 -1.26051e+05 3.16372e+04 -9.44133e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 -6.91390e+01 2.06693e-04 DD step 5664499 load imb.: force 18.1% Step Time Lambda 5664500 113290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36983e+03 1.22866e+04 3.47441e+01 6.56944e+01 -9.13872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52649e+04 -1.53457e+04 -1.26241e+05 3.19327e+04 -9.43082e+04 Temperature Pressure (bar) Constr. rmsd 3.05452e+02 6.59885e+01 1.88777e-04 DD step 5664999 load imb.: force 18.6% Step Time Lambda 5665000 113300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05045e+03 1.21865e+04 3.21999e+01 6.61699e+01 -9.07561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47868e+04 -1.52526e+04 -1.25460e+05 3.13426e+04 -9.41176e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 2.82618e+01 2.02133e-04 DD step 5665499 load imb.: force 17.6% Step Time Lambda 5665500 113310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19049e+03 1.22337e+04 2.65372e+01 6.94446e+01 -9.15824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39573e+04 -1.52375e+04 -1.25257e+05 3.18178e+04 -9.34392e+04 Temperature Pressure (bar) Constr. rmsd 3.04353e+02 -9.28315e+01 1.95291e-04 DD step 5665999 load imb.: force 20.8% Step Time Lambda 5666000 113320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15201e+03 1.24318e+04 2.44925e+01 5.89123e+01 -9.12427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48660e+04 -1.53852e+04 -1.25827e+05 3.13014e+04 -9.45252e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 -4.01023e+01 1.96086e-04 DD step 5666499 load imb.: force 17.3% Step Time Lambda 5666500 113330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08506e+03 1.23863e+04 2.78299e+01 4.95535e+01 -9.10598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55482e+04 -1.53468e+04 -1.26406e+05 3.13888e+04 -9.50172e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 6.69582e+01 1.99585e-04 DD step 5666999 load imb.: force 18.1% Step Time Lambda 5667000 113340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06556e+03 1.22846e+04 1.29087e+01 4.73102e+01 -9.16980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51918e+04 -1.53709e+04 -1.26850e+05 3.13579e+04 -9.54924e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 2.00858e+01 2.03452e-04 DD step 5667499 load imb.: force 21.4% Step Time Lambda 5667500 113350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94780e+03 1.23476e+04 2.72917e+01 8.81690e+01 -9.11975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51985e+04 -1.53902e+04 -1.26375e+05 3.14188e+04 -9.49566e+04 Temperature Pressure (bar) Constr. rmsd 3.00536e+02 -3.89258e+01 1.98757e-04 DD step 5667999 load imb.: force 17.0% Step Time Lambda 5668000 113360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89411e+03 1.22037e+04 3.29411e+01 6.33498e+01 -9.14480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42328e+04 -1.51570e+04 -1.25644e+05 3.15601e+04 -9.40835e+04 Temperature Pressure (bar) Constr. rmsd 3.01888e+02 -4.08496e+01 1.95315e-04 DD step 5668499 load imb.: force 22.2% Step Time Lambda 5668500 113370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94646e+03 1.20794e+04 1.50369e+01 5.49533e+01 -9.14459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43037e+04 -1.52171e+04 -1.25871e+05 3.20029e+04 -9.38680e+04 Temperature Pressure (bar) Constr. rmsd 3.06123e+02 -2.66708e+01 2.12546e-04 DD step 5668999 load imb.: force 21.3% Step Time Lambda 5669000 113380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95277e+03 1.21450e+04 3.84677e+01 6.36181e+01 -9.12246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52626e+04 -1.52507e+04 -1.26538e+05 3.10904e+04 -9.54477e+04 Temperature Pressure (bar) Constr. rmsd 2.97395e+02 -6.23103e+01 2.05286e-04 DD step 5669499 load imb.: force 19.2% Step Time Lambda 5669500 113390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24237e+03 1.24342e+04 2.76696e+01 5.27000e+01 -9.18211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52575e+04 -1.55638e+04 -1.26885e+05 3.19898e+04 -9.48957e+04 Temperature Pressure (bar) Constr. rmsd 3.05998e+02 1.18880e+01 2.04176e-04 DD step 5669999 load imb.: force 18.1% Step Time Lambda 5670000 113400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16772e+03 1.22496e+04 3.00998e+01 7.38872e+01 -9.11025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49313e+04 -1.52843e+04 -1.25797e+05 3.12412e+04 -9.45557e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 -3.35718e+01 2.07555e-04 DD step 5670499 load imb.: force 19.1% Step Time Lambda 5670500 113410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10078e+03 1.23379e+04 2.81975e+01 8.57170e+01 -9.10792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49527e+04 -1.52814e+04 -1.25761e+05 3.11879e+04 -9.45728e+04 Temperature Pressure (bar) Constr. rmsd 2.98328e+02 -3.87150e+01 1.95360e-04 DD step 5670999 load imb.: force 17.0% Step Time Lambda 5671000 113420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92386e+03 1.21233e+04 3.07382e+01 6.40939e+01 -9.09596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44591e+04 -1.51656e+04 -1.25442e+05 3.21744e+04 -9.32679e+04 Temperature Pressure (bar) Constr. rmsd 3.07764e+02 4.51993e+01 2.01940e-04 DD step 5671499 load imb.: force 20.1% Step Time Lambda 5671500 113430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93850e+03 1.22356e+04 4.68582e+01 8.22751e+01 -9.11283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50596e+04 -1.51379e+04 -1.26023e+05 3.14249e+04 -9.45977e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 -1.84270e+01 1.89590e-04 DD step 5671999 load imb.: force 18.1% Step Time Lambda 5672000 113440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96231e+03 1.22192e+04 2.72981e+01 4.38971e+01 -9.18224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46652e+04 -1.50855e+04 -1.26320e+05 3.17432e+04 -9.45770e+04 Temperature Pressure (bar) Constr. rmsd 3.03640e+02 -6.11881e+01 1.97934e-04 DD step 5672499 load imb.: force 19.2% Step Time Lambda 5672500 113450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19013e+03 1.22031e+04 2.21985e+01 5.16566e+01 -9.17456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46959e+04 -1.52341e+04 -1.26208e+05 3.15194e+04 -9.46890e+04 Temperature Pressure (bar) Constr. rmsd 3.01499e+02 -7.70894e+01 2.01475e-04 DD step 5672999 load imb.: force 18.9% Step Time Lambda 5673000 113460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06637e+03 1.21852e+04 3.46302e+01 5.96666e+01 -9.12609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45820e+04 -1.52256e+04 -1.25723e+05 3.12882e+04 -9.44345e+04 Temperature Pressure (bar) Constr. rmsd 2.99287e+02 -7.55605e+01 1.91196e-04 DD step 5673499 load imb.: force 21.5% Step Time Lambda 5673500 113470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16423e+03 1.22851e+04 4.29220e+01 6.33857e+01 -9.12613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49356e+04 -1.53082e+04 -1.25949e+05 3.16075e+04 -9.43420e+04 Temperature Pressure (bar) Constr. rmsd 3.02341e+02 -9.17812e+00 1.95631e-04 DD step 5673999 load imb.: force 20.8% Step Time Lambda 5674000 113480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11684e+03 1.21664e+04 2.64434e+01 7.09459e+01 -9.16389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44291e+04 -1.52384e+04 -1.25926e+05 3.18093e+04 -9.41165e+04 Temperature Pressure (bar) Constr. rmsd 3.04272e+02 3.00126e+01 2.14538e-04 DD step 5674499 load imb.: force 18.8% Step Time Lambda 5674500 113490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19395e+03 1.23037e+04 2.96900e+01 7.45531e+01 -9.13542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45663e+04 -1.51896e+04 -1.25508e+05 3.11869e+04 -9.43213e+04 Temperature Pressure (bar) Constr. rmsd 2.98318e+02 -1.25506e+00 1.95123e-04 DD step 5674999 load imb.: force 19.5% Step Time Lambda 5675000 113500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23860e+03 1.23298e+04 2.67309e+01 5.27052e+01 -9.15473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45779e+04 -1.53801e+04 -1.25858e+05 3.12950e+04 -9.45626e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 -4.87070e+01 2.04308e-04 DD step 5675499 load imb.: force 18.8% Step Time Lambda 5675500 113510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01084e+03 1.21028e+04 3.06332e+01 5.54624e+01 -9.09181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44290e+04 -1.50512e+04 -1.25199e+05 3.13976e+04 -9.38010e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 -1.08338e+01 1.97630e-04 DD step 5675999 load imb.: force 19.3% Step Time Lambda 5676000 113520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94619e+03 1.25053e+04 3.33460e+01 6.25214e+01 -9.12687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55660e+04 -1.54099e+04 -1.26697e+05 3.16641e+04 -9.50331e+04 Temperature Pressure (bar) Constr. rmsd 3.02883e+02 9.41393e+01 1.90641e-04 DD step 5676499 load imb.: force 20.9% Step Time Lambda 5676500 113530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10912e+03 1.23122e+04 4.07901e+01 5.47869e+01 -9.12543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50264e+04 -1.52951e+04 -1.26059e+05 3.10375e+04 -9.50214e+04 Temperature Pressure (bar) Constr. rmsd 2.96889e+02 6.46937e+00 1.95779e-04 DD step 5676999 load imb.: force 15.9% Step Time Lambda 5677000 113540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94771e+03 1.22342e+04 1.98117e+01 7.60674e+01 -9.11999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47167e+04 -1.52342e+04 -1.25873e+05 3.12589e+04 -9.46140e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 5.44494e+01 1.99411e-04 DD step 5677499 load imb.: force 18.8% Step Time Lambda 5677500 113550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09337e+03 1.20223e+04 3.66438e+01 7.02353e+01 -9.08623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44276e+04 -1.52086e+04 -1.25276e+05 3.14087e+04 -9.38672e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 2.90729e+01 2.06912e-04 DD step 5677999 load imb.: force 22.5% Step Time Lambda 5678000 113560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14580e+03 1.22784e+04 2.36904e+01 5.88573e+01 -9.16179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48702e+04 -1.53457e+04 -1.26327e+05 3.13424e+04 -9.49846e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 -3.65880e+01 1.83816e-04 DD step 5678499 load imb.: force 19.6% Step Time Lambda 5678500 113570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02564e+03 1.22086e+04 3.41227e+01 4.32604e+01 -9.11791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55073e+04 -1.52393e+04 -1.26614e+05 3.12309e+04 -9.53832e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 8.49952e+01 2.00784e-04 DD step 5678999 load imb.: force 20.8% Step Time Lambda 5679000 113580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09156e+03 1.21710e+04 3.02081e+01 6.41009e+01 -9.13451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44417e+04 -1.51169e+04 -1.25547e+05 3.10991e+04 -9.44477e+04 Temperature Pressure (bar) Constr. rmsd 2.97478e+02 -6.30502e+01 2.05566e-04 DD step 5679499 load imb.: force 19.8% Step Time Lambda 5679500 113590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96832e+03 1.22444e+04 3.06214e+01 8.12296e+01 -9.13388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45072e+04 -1.52462e+04 -1.25768e+05 3.08418e+04 -9.49258e+04 Temperature Pressure (bar) Constr. rmsd 2.95017e+02 -1.83633e+00 1.79938e-04 DD step 5679999 load imb.: force 22.1% Step Time Lambda 5680000 113600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85093e+03 1.21311e+04 2.82469e+01 6.55846e+01 -9.12352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44458e+04 -1.51050e+04 -1.25710e+05 3.12809e+04 -9.44293e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 -6.36098e+01 1.91441e-04 DD step 5680499 load imb.: force 24.7% Step Time Lambda 5680500 113610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04459e+03 1.20715e+04 2.66825e+01 7.49073e+01 -9.11668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47502e+04 -1.51236e+04 -1.25823e+05 3.18204e+04 -9.40024e+04 Temperature Pressure (bar) Constr. rmsd 3.04378e+02 3.33255e+01 1.90493e-04 DD step 5680999 load imb.: force 21.6% Step Time Lambda 5681000 113620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11316e+03 1.23393e+04 1.96943e+01 5.88659e+01 -9.11003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49549e+04 -1.51569e+04 -1.25681e+05 3.12682e+04 -9.44129e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 -4.67409e+00 2.03768e-04 DD step 5681499 load imb.: force 20.4% Step Time Lambda 5681500 113630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26598e+03 1.20855e+04 3.82942e+01 4.45877e+01 -9.11309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39750e+04 -1.52296e+04 -1.24901e+05 3.18421e+04 -9.30591e+04 Temperature Pressure (bar) Constr. rmsd 3.04585e+02 -3.86393e+00 1.92858e-04 DD step 5681999 load imb.: force 15.8% Step Time Lambda 5682000 113640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10574e+03 1.22332e+04 2.37316e+01 4.68748e+01 -9.15486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51300e+04 -1.52850e+04 -1.26554e+05 3.13227e+04 -9.52313e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 2.22991e+01 1.98835e-04 DD step 5682499 load imb.: force 18.3% Step Time Lambda 5682500 113650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05365e+03 1.24471e+04 2.36695e+01 5.63326e+01 -9.16292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49671e+04 -1.52989e+04 -1.26315e+05 3.13013e+04 -9.50132e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 -3.33939e+01 1.99998e-04 DD step 5682999 load imb.: force 18.2% Step Time Lambda 5683000 113660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00791e+03 1.24401e+04 3.22631e+01 5.32816e+01 -9.09004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47296e+04 -1.52666e+04 -1.25363e+05 3.10798e+04 -9.42831e+04 Temperature Pressure (bar) Constr. rmsd 2.97294e+02 1.82408e+01 1.89877e-04 DD step 5683499 load imb.: force 22.2% Step Time Lambda 5683500 113670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13898e+03 1.19908e+04 1.77235e+01 5.28164e+01 -9.07869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44488e+04 -1.50641e+04 -1.25099e+05 3.12869e+04 -9.38124e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 7.09512e+01 1.96765e-04 DD step 5683999 load imb.: force 20.4% Step Time Lambda 5684000 113680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14571e+03 1.21593e+04 1.82757e+01 6.28772e+01 -9.11716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44367e+04 -1.51207e+04 -1.25343e+05 3.16414e+04 -9.37014e+04 Temperature Pressure (bar) Constr. rmsd 3.02666e+02 3.67280e+01 1.94840e-04 DD step 5684499 load imb.: force 19.5% Step Time Lambda 5684500 113690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88466e+03 1.21590e+04 2.81327e+01 4.75535e+01 -9.04679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50237e+04 -1.51619e+04 -1.25534e+05 3.12983e+04 -9.42359e+04 Temperature Pressure (bar) Constr. rmsd 2.99384e+02 6.00208e+01 2.03857e-04 DD step 5684999 load imb.: force 18.1% Step Time Lambda 5685000 113700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92911e+03 1.21254e+04 2.24006e+01 5.59558e+01 -9.15564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44509e+04 -1.51192e+04 -1.25994e+05 3.11546e+04 -9.48390e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 4.53366e+01 2.00130e-04 DD step 5685499 load imb.: force 19.5% Step Time Lambda 5685500 113710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12695e+03 1.20795e+04 2.52067e+01 5.86287e+01 -9.13048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46221e+04 -1.52554e+04 -1.25892e+05 3.13264e+04 -9.45655e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 -2.52749e+01 1.94068e-04 DD step 5685999 load imb.: force 18.2% Step Time Lambda 5686000 113720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01525e+03 1.22312e+04 4.03401e+01 7.59643e+01 -9.16474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45096e+04 -1.53199e+04 -1.26114e+05 3.11556e+04 -9.49586e+04 Temperature Pressure (bar) Constr. rmsd 2.98018e+02 -3.17479e+01 1.96463e-04 DD step 5686499 load imb.: force 17.5% Step Time Lambda 5686500 113730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96404e+03 1.22351e+04 3.73070e+01 5.16034e+01 -9.18168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46584e+04 -1.52409e+04 -1.26428e+05 3.19628e+04 -9.44652e+04 Temperature Pressure (bar) Constr. rmsd 3.05740e+02 2.02946e+01 2.08690e-04 DD step 5686999 load imb.: force 18.6% Step Time Lambda 5687000 113740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23435e+03 1.20264e+04 3.86628e+01 6.96920e+01 -9.16587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41216e+04 -1.50855e+04 -1.25497e+05 3.13964e+04 -9.41002e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 -8.97714e+00 1.99125e-04 DD step 5687499 load imb.: force 20.3% Step Time Lambda 5687500 113750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00485e+03 1.21553e+04 3.32535e+01 6.07857e+01 -9.11869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44366e+04 -1.51637e+04 -1.25533e+05 3.12352e+04 -9.42979e+04 Temperature Pressure (bar) Constr. rmsd 2.98779e+02 -1.27735e+00 1.99489e-04 DD step 5687999 load imb.: force 18.8% Step Time Lambda 5688000 113760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98208e+03 1.25505e+04 3.19026e+01 8.19131e+01 -9.11262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46898e+04 -1.53943e+04 -1.25564e+05 3.16277e+04 -9.39363e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 -1.59999e+01 2.01497e-04 DD step 5688499 load imb.: force 16.3% Step Time Lambda 5688500 113770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03649e+03 1.22057e+04 3.48777e+01 7.75037e+01 -9.07446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50942e+04 -1.52535e+04 -1.25738e+05 3.17467e+04 -9.39911e+04 Temperature Pressure (bar) Constr. rmsd 3.03673e+02 5.78749e+01 2.00595e-04 DD step 5688999 load imb.: force 19.6% Step Time Lambda 5689000 113780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01577e+03 1.22271e+04 2.94055e+01 5.34382e+01 -9.12101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44254e+04 -1.50352e+04 -1.25345e+05 3.17150e+04 -9.36299e+04 Temperature Pressure (bar) Constr. rmsd 3.03370e+02 -4.63083e+01 1.89171e-04 DD step 5689499 load imb.: force 18.7% Step Time Lambda 5689500 113790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00795e+03 1.21582e+04 2.70363e+01 6.99814e+01 -9.11132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44861e+04 -1.52502e+04 -1.25586e+05 3.15329e+04 -9.40533e+04 Temperature Pressure (bar) Constr. rmsd 3.01627e+02 2.84700e+01 2.01841e-04 DD step 5689999 load imb.: force 19.0% Step Time Lambda 5690000 113800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07508e+03 1.22641e+04 3.32727e+01 5.45834e+01 -9.11744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39959e+04 -1.50928e+04 -1.24836e+05 3.12375e+04 -9.35984e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -2.53115e+01 2.02332e-04 DD step 5690499 load imb.: force 19.2% Step Time Lambda 5690500 113810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95037e+03 1.24030e+04 2.11760e+01 6.18479e+01 -9.13176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48356e+04 -1.51714e+04 -1.25888e+05 3.14399e+04 -9.44484e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 -4.53755e+00 1.96228e-04 DD step 5690999 load imb.: force 17.0% Step Time Lambda 5691000 113820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87734e+03 1.23578e+04 2.88500e+01 7.61189e+01 -9.06742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43941e+04 -1.51255e+04 -1.24854e+05 3.14157e+04 -9.34380e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 1.78220e+01 1.93376e-04 DD step 5691499 load imb.: force 17.8% Step Time Lambda 5691500 113830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08031e+03 1.22073e+04 3.05696e+01 5.75237e+01 -9.10439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41825e+04 -1.53279e+04 -1.25179e+05 3.18326e+04 -9.33460e+04 Temperature Pressure (bar) Constr. rmsd 3.04494e+02 6.01758e+01 2.05725e-04 DD step 5691999 load imb.: force 19.3% Step Time Lambda 5692000 113840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04581e+03 1.20098e+04 3.97145e+01 4.93714e+01 -9.13203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46345e+04 -1.52382e+04 -1.26048e+05 3.10243e+04 -9.50239e+04 Temperature Pressure (bar) Constr. rmsd 2.96763e+02 2.66495e+01 1.85643e-04 DD step 5692499 load imb.: force 18.3% Step Time Lambda 5692500 113850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86439e+03 1.22552e+04 4.05236e+01 5.08147e+01 -9.10615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47172e+04 -1.51641e+04 -1.25732e+05 3.14558e+04 -9.42760e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 6.26944e+01 2.02509e-04 DD step 5692999 load imb.: force 20.3% Step Time Lambda 5693000 113860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14881e+03 1.20540e+04 3.48210e+01 7.29964e+01 -9.08395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42612e+04 -1.52880e+04 -1.25078e+05 3.17714e+04 -9.33067e+04 Temperature Pressure (bar) Constr. rmsd 3.03909e+02 3.19055e+00 1.98619e-04 DD step 5693499 load imb.: force 23.2% Step Time Lambda 5693500 113870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97171e+03 1.20846e+04 3.74541e+01 8.34909e+01 -9.15198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41327e+04 -1.51461e+04 -1.25621e+05 3.15183e+04 -9.41031e+04 Temperature Pressure (bar) Constr. rmsd 3.01488e+02 1.02757e+00 2.02801e-04 DD step 5693999 load imb.: force 17.7% Step Time Lambda 5694000 113880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94356e+03 1.21121e+04 2.39997e+01 6.44618e+01 -9.12717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41709e+04 -1.52937e+04 -1.25592e+05 3.18262e+04 -9.37659e+04 Temperature Pressure (bar) Constr. rmsd 3.04433e+02 -8.36293e+01 1.90652e-04 DD step 5694499 load imb.: force 22.7% Step Time Lambda 5694500 113890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98281e+03 1.23313e+04 2.80645e+01 5.60886e+01 -9.12080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49901e+04 -1.53319e+04 -1.26132e+05 3.14189e+04 -9.47127e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 1.07982e+02 1.99184e-04 DD step 5694999 load imb.: force 18.7% Step Time Lambda 5695000 113900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05628e+03 1.22666e+04 3.36629e+01 7.07499e+01 -9.12098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46669e+04 -1.50616e+04 -1.25511e+05 3.17109e+04 -9.38000e+04 Temperature Pressure (bar) Constr. rmsd 3.03330e+02 -2.25283e+01 2.05349e-04 DD step 5695499 load imb.: force 18.7% Step Time Lambda 5695500 113910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18420e+03 1.20783e+04 2.62603e+01 6.63429e+01 -9.12566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48310e+04 -1.53422e+04 -1.26075e+05 3.09330e+04 -9.51416e+04 Temperature Pressure (bar) Constr. rmsd 2.95889e+02 2.90979e+01 1.81246e-04 DD step 5695999 load imb.: force 20.8% Step Time Lambda 5696000 113920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21999e+03 1.22986e+04 6.53478e+01 4.92946e+01 -9.12920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46306e+04 -1.54064e+04 -1.25696e+05 3.10564e+04 -9.46393e+04 Temperature Pressure (bar) Constr. rmsd 2.97069e+02 -6.78048e+01 1.96454e-04 DD step 5696499 load imb.: force 18.5% Step Time Lambda 5696500 113930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08704e+03 1.24321e+04 1.80907e+01 6.15779e+01 -9.12102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53418e+04 -1.54124e+04 -1.26366e+05 3.18965e+04 -9.44692e+04 Temperature Pressure (bar) Constr. rmsd 3.05105e+02 6.87970e+01 2.09836e-04 DD step 5696999 load imb.: force 21.4% Step Time Lambda 5697000 113940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06596e+03 1.24496e+04 4.50324e+01 5.54417e+01 -9.17760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50675e+04 -1.53446e+04 -1.26572e+05 3.16702e+04 -9.49020e+04 Temperature Pressure (bar) Constr. rmsd 3.02941e+02 7.38834e+01 2.13525e-04 DD step 5697499 load imb.: force 20.6% Step Time Lambda 5697500 113950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12119e+03 1.22678e+04 3.38991e+01 4.77840e+01 -9.11695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52370e+04 -1.52383e+04 -1.26174e+05 3.14395e+04 -9.47347e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 3.33267e+01 1.97386e-04 DD step 5697999 load imb.: force 17.5% Step Time Lambda 5698000 113960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07395e+03 1.23749e+04 2.82605e+01 5.42513e+01 -9.13966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47281e+04 -1.53452e+04 -1.25939e+05 3.09822e+04 -9.49564e+04 Temperature Pressure (bar) Constr. rmsd 2.96360e+02 3.94948e+01 1.87185e-04 DD step 5698499 load imb.: force 19.7% Step Time Lambda 5698500 113970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19207e+03 1.23479e+04 3.32475e+01 6.82266e+01 -9.11432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46961e+04 -1.54094e+04 -1.25607e+05 3.14226e+04 -9.41846e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 4.26273e+01 1.94809e-04 DD step 5698999 load imb.: force 17.1% Step Time Lambda 5699000 113980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13361e+03 1.20810e+04 2.45693e+01 5.99575e+01 -9.14336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47176e+04 -1.52478e+04 -1.26100e+05 3.18882e+04 -9.42116e+04 Temperature Pressure (bar) Constr. rmsd 3.05026e+02 6.21605e+01 1.96232e-04 DD step 5699499 load imb.: force 15.3% Step Time Lambda 5699500 113990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01503e+03 1.22862e+04 2.55419e+01 7.26956e+01 -9.12505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48712e+04 -1.52423e+04 -1.25964e+05 3.10783e+04 -9.48862e+04 Temperature Pressure (bar) Constr. rmsd 2.97279e+02 -1.02668e+01 1.87377e-04 DD step 5699999 load imb.: force 19.1% Step Time Lambda 5700000 114000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05038e+03 1.22672e+04 3.21552e+01 6.14212e+01 -9.08573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44636e+04 -1.53052e+04 -1.25215e+05 3.12043e+04 -9.40106e+04 Temperature Pressure (bar) Constr. rmsd 2.98484e+02 -1.09322e+01 1.94555e-04 DD step 5700499 load imb.: force 17.7% Step Time Lambda 5700500 114010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05900e+03 1.24269e+04 4.10308e+01 6.48168e+01 -9.10150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54829e+04 -1.53653e+04 -1.26271e+05 3.13197e+04 -9.49518e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 2.85181e+01 1.96874e-04 DD step 5700999 load imb.: force 24.0% Step Time Lambda 5701000 114020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01714e+03 1.21415e+04 2.54318e+01 6.42373e+01 -9.10653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41611e+04 -1.50950e+04 -1.25073e+05 3.13013e+04 -9.37718e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 -8.62037e+01 2.00949e-04 DD step 5701499 load imb.: force 19.0% Step Time Lambda 5701500 114030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97979e+03 1.21057e+04 3.63531e+01 8.31504e+01 -9.15132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38740e+04 -1.52473e+04 -1.25429e+05 3.14786e+04 -9.39508e+04 Temperature Pressure (bar) Constr. rmsd 3.01109e+02 -7.41025e+01 1.82407e-04 DD step 5701999 load imb.: force 18.9% Step Time Lambda 5702000 114040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01555e+03 1.23136e+04 4.57561e+01 6.85218e+01 -9.07344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45846e+04 -1.53200e+04 -1.25196e+05 3.17319e+04 -9.34637e+04 Temperature Pressure (bar) Constr. rmsd 3.03531e+02 -5.69267e+01 1.95837e-04 DD step 5702499 load imb.: force 20.0% Step Time Lambda 5702500 114050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02748e+03 1.21884e+04 3.75358e+01 5.26788e+01 -9.09865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49496e+04 -1.52524e+04 -1.25883e+05 3.13377e+04 -9.45449e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 9.95671e+01 1.93214e-04 DD step 5702999 load imb.: force 17.3% Step Time Lambda 5703000 114060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06761e+03 1.23368e+04 3.28010e+01 5.74270e+01 -9.12081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49115e+04 -1.51384e+04 -1.25763e+05 3.10013e+04 -9.47621e+04 Temperature Pressure (bar) Constr. rmsd 2.96542e+02 5.92349e+00 1.89115e-04 DD step 5703499 load imb.: force 17.1% Step Time Lambda 5703500 114070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08339e+03 1.22523e+04 3.70229e+01 6.68446e+01 -9.15265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49134e+04 -1.52479e+04 -1.26248e+05 3.12936e+04 -9.49546e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 1.05334e+00 1.88869e-04 DD step 5703999 load imb.: force 17.7% Step Time Lambda 5704000 114080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02891e+03 1.21736e+04 3.45551e+01 6.54618e+01 -9.12718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48695e+04 -1.50912e+04 -1.25930e+05 3.13375e+04 -9.45924e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 -6.02760e+01 2.03579e-04 DD step 5704499 load imb.: force 17.0% Step Time Lambda 5704500 114090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05377e+03 1.22657e+04 3.75046e+01 6.41343e+01 -9.07386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53728e+04 -1.52515e+04 -1.25942e+05 3.12153e+04 -9.47265e+04 Temperature Pressure (bar) Constr. rmsd 2.98590e+02 -7.88434e+00 1.99695e-04 DD step 5704999 load imb.: force 19.4% Step Time Lambda 5705000 114100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98923e+03 1.23154e+04 4.51092e+01 3.80702e+01 -9.10753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52088e+04 -1.51899e+04 -1.26086e+05 3.12026e+04 -9.48836e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 6.78378e+00 1.88933e-04 DD step 5705499 load imb.: force 19.6% Step Time Lambda 5705500 114110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97576e+03 1.22380e+04 5.09714e+01 4.69802e+01 -9.13760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44351e+04 -1.49943e+04 -1.25494e+05 3.13019e+04 -9.41918e+04 Temperature Pressure (bar) Constr. rmsd 2.99418e+02 2.60782e+01 1.95260e-04 DD step 5705999 load imb.: force 18.9% Step Time Lambda 5706000 114120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14198e+03 1.21829e+04 2.95597e+01 5.07136e+01 -9.06453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45488e+04 -1.51831e+04 -1.24972e+05 3.15088e+04 -9.34633e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 8.87624e+01 1.97732e-04 DD step 5706499 load imb.: force 19.9% Step Time Lambda 5706500 114130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09041e+03 1.19417e+04 1.89527e+01 6.51183e+01 -9.09137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42330e+04 -1.50653e+04 -1.25096e+05 3.10752e+04 -9.40206e+04 Temperature Pressure (bar) Constr. rmsd 2.97249e+02 7.08550e+01 1.83562e-04 DD step 5706999 load imb.: force 18.2% Step Time Lambda 5707000 114140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20657e+03 1.19826e+04 2.79375e+01 6.86945e+01 -9.14128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49382e+04 -1.50627e+04 -1.26128e+05 3.16497e+04 -9.44782e+04 Temperature Pressure (bar) Constr. rmsd 3.02745e+02 1.47193e+02 1.94554e-04 DD step 5707499 load imb.: force 16.0% Step Time Lambda 5707500 114150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18075e+03 1.20808e+04 3.14501e+01 6.24571e+01 -9.18983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49772e+04 -1.52943e+04 -1.26814e+05 3.14283e+04 -9.53861e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 -4.97837e+01 1.93887e-04 DD step 5707999 load imb.: force 17.4% Step Time Lambda 5708000 114160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98790e+03 1.21408e+04 4.17651e+01 6.42821e+01 -9.15409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39289e+04 -1.50268e+04 -1.25262e+05 3.17478e+04 -9.35141e+04 Temperature Pressure (bar) Constr. rmsd 3.03683e+02 -4.96736e+01 1.93972e-04 DD step 5708499 load imb.: force 23.3% Step Time Lambda 5708500 114170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29295e+03 1.21843e+04 4.20494e+01 4.55452e+01 -9.08952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40539e+04 -1.52364e+04 -1.24621e+05 3.15143e+04 -9.31063e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 -6.87579e+01 2.03763e-04 DD step 5708999 load imb.: force 22.3% Step Time Lambda 5709000 114180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91392e+03 1.21240e+04 3.44282e+01 5.85340e+01 -9.11473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46378e+04 -1.50838e+04 -1.25738e+05 3.13587e+04 -9.43793e+04 Temperature Pressure (bar) Constr. rmsd 2.99961e+02 -7.99212e+01 2.04107e-04 DD step 5709499 load imb.: force 18.0% Step Time Lambda 5709500 114190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07609e+03 1.22987e+04 2.87607e+01 4.15319e+01 -9.06139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47654e+04 -1.53124e+04 -1.25247e+05 3.13207e+04 -9.39258e+04 Temperature Pressure (bar) Constr. rmsd 2.99598e+02 1.56724e+01 1.93379e-04 DD step 5709999 load imb.: force 18.3% Step Time Lambda 5710000 114200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04346e+03 1.22751e+04 3.37452e+01 6.14832e+01 -9.10830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44785e+04 -1.52259e+04 -1.25374e+05 3.16234e+04 -9.37502e+04 Temperature Pressure (bar) Constr. rmsd 3.02493e+02 1.93330e+00 2.05801e-04 DD step 5710499 load imb.: force 21.3% Step Time Lambda 5710500 114210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17132e+03 1.21688e+04 3.17257e+01 5.68657e+01 -9.11489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48941e+04 -1.52090e+04 -1.25823e+05 3.16397e+04 -9.41836e+04 Temperature Pressure (bar) Constr. rmsd 3.02649e+02 3.49613e+01 2.03292e-04 DD step 5710999 load imb.: force 19.6% Step Time Lambda 5711000 114220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96943e+03 1.21951e+04 4.54298e+01 7.42797e+01 -9.11252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46318e+04 -1.51708e+04 -1.25644e+05 3.16310e+04 -9.40125e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 -4.79716e+01 1.93990e-04 DD step 5711499 load imb.: force 22.5% Step Time Lambda 5711500 114230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86200e+03 1.22667e+04 2.71268e+01 5.26496e+01 -9.09739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48562e+04 -1.51358e+04 -1.25757e+05 3.19174e+04 -9.38401e+04 Temperature Pressure (bar) Constr. rmsd 3.05305e+02 1.33666e+01 2.02525e-04 DD step 5711999 load imb.: force 22.0% Step Time Lambda 5712000 114240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93301e+03 1.23031e+04 2.56522e+01 5.18296e+01 -9.17076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46539e+04 -1.52196e+04 -1.26267e+05 3.11798e+04 -9.50876e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 -5.47349e+01 1.94924e-04 DD step 5712499 load imb.: force 19.2% Step Time Lambda 5712500 114250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90695e+03 1.23297e+04 3.71089e+01 3.94526e+01 -9.11310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51565e+04 -1.53048e+04 -1.26279e+05 3.10122e+04 -9.52668e+04 Temperature Pressure (bar) Constr. rmsd 2.96647e+02 3.06012e+01 1.89916e-04 DD step 5712999 load imb.: force 18.4% Step Time Lambda 5713000 114260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93189e+03 1.22763e+04 4.11557e+01 9.65468e+01 -9.14914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51666e+04 -1.53399e+04 -1.26652e+05 3.08309e+04 -9.58210e+04 Temperature Pressure (bar) Constr. rmsd 2.94913e+02 -2.31484e+01 1.99468e-04 DD step 5713499 load imb.: force 18.3% Step Time Lambda 5713500 114270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12405e+03 1.24104e+04 3.41817e+01 5.14839e+01 -9.14259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50670e+04 -1.54914e+04 -1.26364e+05 3.11744e+04 -9.51898e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 9.02060e+01 2.08016e-04 DD step 5713999 load imb.: force 19.6% Step Time Lambda 5714000 114280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04467e+03 1.21491e+04 3.80676e+01 5.66159e+01 -9.14471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45989e+04 -1.52184e+04 -1.25976e+05 3.11034e+04 -9.48725e+04 Temperature Pressure (bar) Constr. rmsd 2.97520e+02 7.16758e+01 2.01168e-04 DD step 5714499 load imb.: force 16.6% Step Time Lambda 5714500 114290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10558e+03 1.24061e+04 3.20057e+01 6.95072e+01 -9.15749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49112e+04 -1.51799e+04 -1.26053e+05 3.14785e+04 -9.45742e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 -2.65674e+01 1.97241e-04 DD step 5714999 load imb.: force 20.4% Step Time Lambda 5715000 114300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04216e+03 1.21429e+04 3.81975e+01 6.79704e+01 -9.14305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47843e+04 -1.52198e+04 -1.26143e+05 3.07363e+04 -9.54070e+04 Temperature Pressure (bar) Constr. rmsd 2.94008e+02 2.39226e+01 2.00824e-04 DD step 5715499 load imb.: force 20.5% Step Time Lambda 5715500 114310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15816e+03 1.23050e+04 1.67982e+01 5.82957e+01 -9.11154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49856e+04 -1.53740e+04 -1.25937e+05 3.11050e+04 -9.48319e+04 Temperature Pressure (bar) Constr. rmsd 2.97534e+02 -4.53279e+00 1.98920e-04 DD step 5715999 load imb.: force 21.5% Step Time Lambda 5716000 114320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30488e+03 1.22112e+04 2.56899e+01 4.67041e+01 -9.14399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42699e+04 -1.54021e+04 -1.25523e+05 3.09980e+04 -9.45254e+04 Temperature Pressure (bar) Constr. rmsd 2.96511e+02 6.89592e+01 1.97126e-04 DD step 5716499 load imb.: force 17.2% Step Time Lambda 5716500 114330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04635e+03 1.19438e+04 3.46742e+01 6.57589e+01 -9.11978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32492e+04 -1.50850e+04 -1.24441e+05 3.12511e+04 -9.31904e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 -1.00572e+02 1.89922e-04 DD step 5716999 load imb.: force 17.9% Step Time Lambda 5717000 114340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04450e+03 1.20816e+04 3.37596e+01 7.09435e+01 -9.13437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45594e+04 -1.53073e+04 -1.25980e+05 3.14621e+04 -9.45174e+04 Temperature Pressure (bar) Constr. rmsd 3.00951e+02 -5.67424e+01 1.92324e-04 DD step 5717499 load imb.: force 21.1% Step Time Lambda 5717500 114350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00271e+03 1.20975e+04 3.29982e+01 5.15239e+01 -9.08480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41052e+04 -1.52080e+04 -1.24976e+05 3.15499e+04 -9.34265e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 -4.58834e+00 1.94994e-04 DD step 5717999 load imb.: force 18.0% Step Time Lambda 5718000 114360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21066e+03 1.22616e+04 3.95347e+01 8.67561e+01 -9.11360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44001e+04 -1.54174e+04 -1.25355e+05 3.17932e+04 -9.35617e+04 Temperature Pressure (bar) Constr. rmsd 3.04118e+02 9.14947e+01 1.98667e-04 DD step 5718499 load imb.: force 23.2% Step Time Lambda 5718500 114370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09380e+03 1.23724e+04 3.08511e+01 7.43345e+01 -9.10395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52421e+04 -1.52397e+04 -1.25950e+05 3.11556e+04 -9.47942e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 4.41269e+01 2.04626e-04 DD step 5718999 load imb.: force 19.4% Step Time Lambda 5719000 114380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21359e+03 1.22204e+04 2.10168e+01 6.54688e+01 -9.11468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44364e+04 -1.53832e+04 -1.25446e+05 3.09972e+04 -9.44487e+04 Temperature Pressure (bar) Constr. rmsd 2.96503e+02 -3.90219e+01 1.87764e-04 DD step 5719499 load imb.: force 20.7% Step Time Lambda 5719500 114390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97351e+03 1.23516e+04 3.02292e+01 6.04511e+01 -9.12645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47708e+04 -1.54294e+04 -1.26049e+05 3.09132e+04 -9.51356e+04 Temperature Pressure (bar) Constr. rmsd 2.95700e+02 -8.50728e+01 1.93101e-04 DD step 5719999 load imb.: force 18.6% Step Time Lambda 5720000 114400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86850e+03 1.22204e+04 3.20392e+01 6.97429e+01 -9.09734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52142e+04 -1.52271e+04 -1.26224e+05 3.18105e+04 -9.44135e+04 Temperature Pressure (bar) Constr. rmsd 3.04283e+02 9.68067e+01 2.12712e-04 DD step 5720499 load imb.: force 18.6% Step Time Lambda 5720500 114410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07764e+03 1.24171e+04 3.17017e+01 6.18778e+01 -9.14022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51707e+04 -1.53895e+04 -1.26374e+05 3.08170e+04 -9.55571e+04 Temperature Pressure (bar) Constr. rmsd 2.94780e+02 -4.52668e+01 1.97695e-04 DD step 5720999 load imb.: force 21.5% Step Time Lambda 5721000 114420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06757e+03 1.24513e+04 3.56715e+01 5.04865e+01 -9.10748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52129e+04 -1.52507e+04 -1.25933e+05 3.16303e+04 -9.43030e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 -7.78836e+01 2.15142e-04 DD step 5721499 load imb.: force 18.4% Step Time Lambda 5721500 114430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05200e+03 1.22663e+04 4.26883e+01 5.84063e+01 -9.08425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52469e+04 -1.51733e+04 -1.25843e+05 3.12957e+04 -9.45476e+04 Temperature Pressure (bar) Constr. rmsd 2.99359e+02 -3.97796e+01 1.98029e-04 DD step 5721999 load imb.: force 21.6% Step Time Lambda 5722000 114440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01078e+03 1.25080e+04 1.84464e+01 6.18209e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55881e+04 -1.55133e+04 -1.26787e+05 3.17217e+04 -9.50650e+04 Temperature Pressure (bar) Constr. rmsd 3.03434e+02 5.52040e+01 2.02727e-04 DD step 5722499 load imb.: force 20.6% Step Time Lambda 5722500 114450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18476e+03 1.24139e+04 3.53435e+01 5.07459e+01 -9.14148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51636e+04 -1.54516e+04 -1.26345e+05 3.11741e+04 -9.51710e+04 Temperature Pressure (bar) Constr. rmsd 2.98196e+02 -6.06364e+01 1.93498e-04 DD step 5722999 load imb.: force 18.6% Step Time Lambda 5723000 114460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05755e+03 1.24355e+04 2.05205e+01 4.90404e+01 -9.14188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43474e+04 -1.53484e+04 -1.25552e+05 3.10647e+04 -9.44873e+04 Temperature Pressure (bar) Constr. rmsd 2.97149e+02 2.20158e+01 1.89531e-04 DD step 5723499 load imb.: force 19.2% Step Time Lambda 5723500 114470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83585e+03 1.24250e+04 3.20587e+01 7.88984e+01 -9.09540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53493e+04 -1.51785e+04 -1.26110e+05 3.10028e+04 -9.51072e+04 Temperature Pressure (bar) Constr. rmsd 2.96557e+02 1.21465e+02 1.89192e-04 DD step 5723999 load imb.: force 20.4% Step Time Lambda 5724000 114480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96308e+03 1.21303e+04 2.30514e+01 7.70787e+01 -9.15542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39212e+04 -1.52519e+04 -1.25534e+05 3.15635e+04 -9.39704e+04 Temperature Pressure (bar) Constr. rmsd 3.01920e+02 7.93575e+00 1.97005e-04 DD step 5724499 load imb.: force 21.5% Step Time Lambda 5724500 114490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13515e+03 1.22922e+04 3.58563e+01 6.79717e+01 -9.07878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49917e+04 -1.53975e+04 -1.25646e+05 3.07140e+04 -9.49318e+04 Temperature Pressure (bar) Constr. rmsd 2.93795e+02 -2.86248e+01 1.85919e-04 DD step 5724999 load imb.: force 17.5% Step Time Lambda 5725000 114500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88436e+03 1.25527e+04 2.59449e+01 5.79645e+01 -9.07513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60373e+04 -1.54191e+04 -1.26687e+05 3.13657e+04 -9.53210e+04 Temperature Pressure (bar) Constr. rmsd 3.00029e+02 -1.96611e+00 1.88558e-04 DD step 5725499 load imb.: force 19.5% Step Time Lambda 5725500 114510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20419e+03 1.24908e+04 1.99635e+01 5.36927e+01 -9.15276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57551e+04 -1.53393e+04 -1.26853e+05 3.17086e+04 -9.51447e+04 Temperature Pressure (bar) Constr. rmsd 3.03309e+02 5.37889e+01 1.99379e-04 DD step 5725999 load imb.: force 18.6% Step Time Lambda 5726000 114520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20358e+03 1.23159e+04 2.57510e+01 5.06647e+01 -9.14821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48976e+04 -1.53151e+04 -1.26099e+05 3.17363e+04 -9.43625e+04 Temperature Pressure (bar) Constr. rmsd 3.03573e+02 -1.06172e+01 2.06938e-04 DD step 5726499 load imb.: force 19.3% Step Time Lambda 5726500 114530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00354e+03 1.21538e+04 2.90123e+01 7.56037e+01 -9.06834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50033e+04 -1.51889e+04 -1.25614e+05 3.10054e+04 -9.46082e+04 Temperature Pressure (bar) Constr. rmsd 2.96582e+02 1.05009e+01 1.99310e-04 DD step 5726999 load imb.: force 22.3% Step Time Lambda 5727000 114540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83053e+03 1.21485e+04 3.92691e+01 5.67935e+01 -9.09058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45520e+04 -1.52386e+04 -1.25621e+05 3.20126e+04 -9.36086e+04 Temperature Pressure (bar) Constr. rmsd 3.06217e+02 5.60520e+00 2.06534e-04 DD step 5727499 load imb.: force 18.9% Step Time Lambda 5727500 114550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25733e+03 1.24403e+04 2.00911e+01 5.77289e+01 -9.06786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59081e+04 -1.54285e+04 -1.26240e+05 3.15021e+04 -9.47376e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 4.54885e+01 1.98950e-04 DD step 5727999 load imb.: force 18.7% Step Time Lambda 5728000 114560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06177e+03 1.21401e+04 1.71823e+01 5.11428e+01 -9.05278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49310e+04 -1.52316e+04 -1.25420e+05 3.12135e+04 -9.42068e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 3.01255e+01 2.01998e-04 DD step 5728499 load imb.: force 17.7% Step Time Lambda 5728500 114570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96882e+03 1.22284e+04 3.01684e+01 5.42561e+01 -9.07255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47666e+04 -1.52623e+04 -1.25473e+05 3.12750e+04 -9.41977e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 1.28785e+01 1.93956e-04 DD step 5728999 load imb.: force 18.9% Step Time Lambda 5729000 114580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13929e+03 1.21007e+04 3.58693e+01 8.38138e+01 -9.05991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49180e+04 -1.52216e+04 -1.25379e+05 3.12328e+04 -9.41462e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 -6.19856e+01 2.03001e-04 DD step 5729499 load imb.: force 19.8% Step Time Lambda 5729500 114590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26403e+03 1.22029e+04 2.89634e+01 7.08699e+01 -9.10817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43495e+04 -1.52795e+04 -1.25144e+05 3.10748e+04 -9.40690e+04 Temperature Pressure (bar) Constr. rmsd 2.97246e+02 8.92873e+00 1.99322e-04 DD step 5729999 load imb.: force 19.8% Step Time Lambda 5730000 114600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92654e+03 1.22680e+04 2.98116e+01 6.44982e+01 -9.13729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43505e+04 -1.51977e+04 -1.25632e+05 3.15855e+04 -9.40468e+04 Temperature Pressure (bar) Constr. rmsd 3.02131e+02 -5.31045e+01 1.88226e-04 DD step 5730499 load imb.: force 17.4% Step Time Lambda 5730500 114610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11729e+03 1.22305e+04 2.47326e+01 4.83678e+01 -9.12302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50502e+04 -1.54402e+04 -1.26300e+05 3.12644e+04 -9.50352e+04 Temperature Pressure (bar) Constr. rmsd 2.99059e+02 -6.77609e+01 2.02907e-04 DD step 5730999 load imb.: force 20.7% Step Time Lambda 5731000 114620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03627e+03 1.22331e+04 1.57781e+01 5.19277e+01 -9.16169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53357e+04 -1.53359e+04 -1.26951e+05 3.18533e+04 -9.50981e+04 Temperature Pressure (bar) Constr. rmsd 3.04692e+02 2.31977e+01 2.10289e-04 DD step 5731499 load imb.: force 18.9% Step Time Lambda 5731500 114630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00927e+03 1.22059e+04 4.24059e+01 3.71187e+01 -9.13231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53214e+04 -1.52720e+04 -1.26622e+05 3.13982e+04 -9.52235e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 2.39213e+01 1.94973e-04 DD step 5731999 load imb.: force 22.4% Step Time Lambda 5732000 114640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93087e+03 1.23231e+04 2.13955e+01 5.45961e+01 -9.12738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49686e+04 -1.53327e+04 -1.26245e+05 3.11327e+04 -9.51125e+04 Temperature Pressure (bar) Constr. rmsd 2.97800e+02 5.11060e+01 2.00501e-04 DD step 5732499 load imb.: force 18.4% Step Time Lambda 5732500 114650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05738e+03 1.21932e+04 3.03126e+01 5.27094e+01 -9.14937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49818e+04 -1.52631e+04 -1.26405e+05 3.18985e+04 -9.45065e+04 Temperature Pressure (bar) Constr. rmsd 3.05125e+02 1.69094e+02 1.98729e-04 DD step 5732999 load imb.: force 16.4% Step Time Lambda 5733000 114660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28139e+03 1.23343e+04 2.70271e+01 6.79323e+01 -9.13704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50576e+04 -1.53982e+04 -1.26116e+05 3.14268e+04 -9.46888e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 -6.33496e+01 2.02823e-04 DD step 5733499 load imb.: force 19.8% Step Time Lambda 5733500 114670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01547e+03 1.20992e+04 3.36803e+01 6.81048e+01 -9.10688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47376e+04 -1.51656e+04 -1.25756e+05 3.17247e+04 -9.40309e+04 Temperature Pressure (bar) Constr. rmsd 3.03462e+02 2.19311e+01 1.98657e-04 DD step 5733999 load imb.: force 18.4% Step Time Lambda 5734000 114680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22550e+03 1.21235e+04 1.77581e+01 6.79805e+01 -9.19410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41520e+04 -1.52485e+04 -1.25907e+05 3.16830e+04 -9.42238e+04 Temperature Pressure (bar) Constr. rmsd 3.03063e+02 1.78231e+01 2.03115e-04 DD step 5734499 load imb.: force 17.9% Step Time Lambda 5734500 114690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13769e+03 1.20069e+04 3.77392e+01 5.56719e+01 -9.12800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42294e+04 -1.50348e+04 -1.25306e+05 3.13151e+04 -9.39911e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 -1.92576e+01 1.96787e-04 DD step 5734999 load imb.: force 22.6% Step Time Lambda 5735000 114700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09531e+03 1.19393e+04 2.00156e+01 6.26469e+01 -9.10729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46071e+04 -1.50205e+04 -1.25583e+05 3.14632e+04 -9.41199e+04 Temperature Pressure (bar) Constr. rmsd 3.00961e+02 7.41923e+01 2.07380e-04 DD step 5735499 load imb.: force 19.1% Step Time Lambda 5735500 114710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02902e+03 1.21717e+04 2.56238e+01 7.64740e+01 -9.08946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46881e+04 -1.51656e+04 -1.25446e+05 3.14588e+04 -9.39867e+04 Temperature Pressure (bar) Constr. rmsd 3.00919e+02 -1.42382e+01 1.93560e-04 DD step 5735999 load imb.: force 20.9% Step Time Lambda 5736000 114720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00589e+03 1.25094e+04 3.02564e+01 5.54327e+01 -9.13310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52697e+04 -1.53038e+04 -1.26304e+05 3.11866e+04 -9.51169e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 6.00542e+01 1.98904e-04 DD step 5736499 load imb.: force 19.7% Step Time Lambda 5736500 114730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81931e+03 1.20908e+04 4.37897e+01 4.68762e+01 -9.14060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48047e+04 -1.50103e+04 -1.26220e+05 3.15616e+04 -9.46584e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 -5.93881e+01 2.01968e-04 DD step 5736999 load imb.: force 18.9% Step Time Lambda 5737000 114740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82650e+03 1.21415e+04 3.70467e+01 6.83547e+01 -9.10899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50767e+04 -1.51092e+04 -1.26202e+05 3.13286e+04 -9.48738e+04 Temperature Pressure (bar) Constr. rmsd 2.99674e+02 3.36980e+01 1.85673e-04 DD step 5737499 load imb.: force 19.0% Step Time Lambda 5737500 114750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97783e+03 1.21177e+04 3.00371e+01 4.78317e+01 -9.11133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47492e+04 -1.51882e+04 -1.25877e+05 3.13261e+04 -9.45513e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 3.69742e+01 1.95514e-04 DD step 5737999 load imb.: force 20.2% Step Time Lambda 5738000 114760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22045e+03 1.23046e+04 3.19442e+01 8.14390e+01 -9.15274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43305e+04 -1.53431e+04 -1.25563e+05 3.12656e+04 -9.42970e+04 Temperature Pressure (bar) Constr. rmsd 2.99071e+02 -3.76657e+01 1.92493e-04 DD step 5738499 load imb.: force 18.4% Step Time Lambda 5738500 114770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93653e+03 1.20934e+04 3.82331e+01 6.37124e+01 -9.06037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49281e+04 -1.51613e+04 -1.25561e+05 3.17486e+04 -9.38127e+04 Temperature Pressure (bar) Constr. rmsd 3.03690e+02 -5.28341e+01 2.00087e-04 DD step 5738999 load imb.: force 19.8% Step Time Lambda 5739000 114780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04979e+03 1.20667e+04 1.77569e+01 7.51461e+01 -9.10088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49623e+04 -1.52321e+04 -1.25994e+05 3.14136e+04 -9.45802e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 -8.39955e+01 1.99614e-04 DD step 5739499 load imb.: force 18.5% Step Time Lambda 5739500 114790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11545e+03 1.19838e+04 2.83469e+01 8.00524e+01 -9.14727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46632e+04 -1.52032e+04 -1.26132e+05 3.16088e+04 -9.45227e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 9.86022e+01 1.91837e-04 DD step 5739999 load imb.: force 21.1% Step Time Lambda 5740000 114800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11884e+03 1.22186e+04 2.67284e+01 5.97777e+01 -9.17117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43271e+04 -1.52122e+04 -1.25827e+05 3.16844e+04 -9.41427e+04 Temperature Pressure (bar) Constr. rmsd 3.03077e+02 -1.83117e+01 1.92324e-04 DD step 5740499 load imb.: force 19.4% Step Time Lambda 5740500 114810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94994e+03 1.22772e+04 4.37893e+01 5.48299e+01 -9.07709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49165e+04 -1.51919e+04 -1.25553e+05 3.11632e+04 -9.43903e+04 Temperature Pressure (bar) Constr. rmsd 2.98091e+02 -4.83404e+00 1.84636e-04 DD step 5740999 load imb.: force 19.0% Step Time Lambda 5741000 114820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02569e+03 1.20339e+04 1.94753e+01 5.65061e+01 -9.18266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42601e+04 -1.51084e+04 -1.26060e+05 3.13846e+04 -9.46750e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 6.33934e+01 1.98933e-04 DD step 5741499 load imb.: force 20.5% Step Time Lambda 5741500 114830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16475e+03 1.20388e+04 1.47463e+01 4.15390e+01 -9.15464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52887e+04 -1.51932e+04 -1.26769e+05 3.19966e+04 -9.47719e+04 Temperature Pressure (bar) Constr. rmsd 3.06063e+02 3.57779e+01 1.95223e-04 DD step 5741999 load imb.: force 18.9% Step Time Lambda 5742000 114840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89383e+03 1.21230e+04 2.71972e+01 7.85461e+01 -9.11416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49264e+04 -1.51975e+04 -1.26143e+05 3.16558e+04 -9.44871e+04 Temperature Pressure (bar) Constr. rmsd 3.02803e+02 5.60232e+01 2.03172e-04 DD step 5742499 load imb.: force 19.5% Step Time Lambda 5742500 114850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89920e+03 1.20896e+04 1.87464e+01 6.68101e+01 -9.13764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43784e+04 -1.51467e+04 -1.25827e+05 3.09772e+04 -9.48500e+04 Temperature Pressure (bar) Constr. rmsd 2.96312e+02 -1.53975e+01 1.94088e-04 DD step 5742999 load imb.: force 19.1% Step Time Lambda 5743000 114860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16466e+03 1.22188e+04 2.48117e+01 6.62643e+01 -9.06613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51038e+04 -1.53221e+04 -1.25613e+05 3.12845e+04 -9.43281e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 1.08255e+02 1.87910e-04 DD step 5743499 load imb.: force 16.2% Step Time Lambda 5743500 114870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09801e+03 1.23729e+04 2.50464e+01 8.23151e+01 -9.13977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45436e+04 -1.54083e+04 -1.25771e+05 3.12371e+04 -9.45343e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 -3.72444e+01 1.87137e-04 DD step 5743999 load imb.: force 19.4% Step Time Lambda 5744000 114880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01224e+03 1.21858e+04 3.49511e+01 6.81493e+01 -9.15525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44484e+04 -1.52528e+04 -1.25953e+05 3.17136e+04 -9.42390e+04 Temperature Pressure (bar) Constr. rmsd 3.03356e+02 3.72397e+01 1.97905e-04 DD step 5744499 load imb.: force 17.9% Step Time Lambda 5744500 114890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14094e+03 1.22528e+04 2.47363e+01 5.75599e+01 -9.17685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52054e+04 -1.52841e+04 -1.26782e+05 3.11933e+04 -9.55886e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 3.91019e+01 1.97043e-04 DD step 5744999 load imb.: force 20.0% Step Time Lambda 5745000 114900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07520e+03 1.22390e+04 2.98440e+01 5.93710e+01 -9.15859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47327e+04 -1.52973e+04 -1.26212e+05 3.19304e+04 -9.42820e+04 Temperature Pressure (bar) Constr. rmsd 3.05430e+02 -1.09236e+02 1.96980e-04 DD step 5745499 load imb.: force 21.1% Step Time Lambda 5745500 114910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22435e+03 1.22754e+04 2.91405e+01 6.10124e+01 -9.17286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47561e+04 -1.52803e+04 -1.26175e+05 3.11908e+04 -9.49843e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 1.93494e+01 1.93202e-04 DD step 5745999 load imb.: force 20.2% Step Time Lambda 5746000 114920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11216e+03 1.21075e+04 2.54031e+01 5.80291e+01 -9.09076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51539e+04 -1.52981e+04 -1.26057e+05 3.12906e+04 -9.47659e+04 Temperature Pressure (bar) Constr. rmsd 2.99310e+02 -8.80763e+01 1.97351e-04 DD step 5746499 load imb.: force 17.6% Step Time Lambda 5746500 114930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15783e+03 1.21084e+04 2.38832e+01 4.99432e+01 -9.12267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48031e+04 -1.52057e+04 -1.25895e+05 3.12158e+04 -9.46797e+04 Temperature Pressure (bar) Constr. rmsd 2.98594e+02 7.14232e+00 1.96086e-04 DD step 5746999 load imb.: force 22.8% Step Time Lambda 5747000 114940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12078e+03 1.23529e+04 2.12266e+01 6.18309e+01 -9.14296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48857e+04 -1.53289e+04 -1.26087e+05 3.10949e+04 -9.49925e+04 Temperature Pressure (bar) Constr. rmsd 2.97438e+02 -8.60020e+01 1.87773e-04 DD step 5747499 load imb.: force 20.8% Step Time Lambda 5747500 114950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20100e+03 1.22803e+04 4.24703e+01 7.19037e+01 -9.11843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50449e+04 -1.54130e+04 -1.26046e+05 3.10969e+04 -9.49495e+04 Temperature Pressure (bar) Constr. rmsd 2.97457e+02 -1.08088e+02 2.06016e-04 DD step 5747999 load imb.: force 17.8% Step Time Lambda 5748000 114960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11290e+03 1.23057e+04 2.20849e+01 5.83349e+01 -9.17913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48034e+04 -1.52526e+04 -1.26348e+05 3.10434e+04 -9.53050e+04 Temperature Pressure (bar) Constr. rmsd 2.96945e+02 2.90607e+01 1.93136e-04 DD step 5748499 load imb.: force 18.7% Step Time Lambda 5748500 114970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27622e+03 1.22201e+04 3.43868e+01 6.86373e+01 -9.10982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50390e+04 -1.51735e+04 -1.25711e+05 3.14779e+04 -9.42335e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 3.66736e+01 1.99329e-04 DD step 5748999 load imb.: force 23.9% Step Time Lambda 5749000 114980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25307e+03 1.22420e+04 1.96132e+01 6.66919e+01 -9.11114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48047e+04 -1.53957e+04 -1.25730e+05 3.15302e+04 -9.42002e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 -2.19937e+01 1.97621e-04 DD step 5749499 load imb.: force 20.6% Step Time Lambda 5749500 114990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07853e+03 1.23287e+04 2.49145e+01 6.29553e+01 -9.16624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51760e+04 -1.53343e+04 -1.26678e+05 3.15887e+04 -9.50889e+04 Temperature Pressure (bar) Constr. rmsd 3.02161e+02 6.80849e+01 2.12832e-04 DD step 5749999 load imb.: force 20.2% Step Time Lambda 5750000 115000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04495e+03 1.23233e+04 2.65005e+01 5.28919e+01 -9.14260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41214e+04 -1.52333e+04 -1.25333e+05 3.19487e+04 -9.33843e+04 Temperature Pressure (bar) Constr. rmsd 3.05605e+02 -2.92672e+01 2.00854e-04 DD step 5750499 load imb.: force 16.9% Step Time Lambda 5750500 115010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95957e+03 1.22098e+04 2.44761e+01 6.49538e+01 -9.13209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51125e+04 -1.52911e+04 -1.26466e+05 3.11740e+04 -9.52918e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 -6.87743e+01 1.85630e-04 DD step 5750999 load imb.: force 20.8% Step Time Lambda 5751000 115020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15516e+03 1.24653e+04 3.51266e+01 5.77078e+01 -9.13663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50391e+04 -1.54393e+04 -1.26132e+05 3.11301e+04 -9.50015e+04 Temperature Pressure (bar) Constr. rmsd 2.97774e+02 -7.74922e+01 1.96907e-04 DD step 5751499 load imb.: force 19.2% Step Time Lambda 5751500 115030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91824e+03 1.23950e+04 3.51403e+01 6.27665e+01 -9.13642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43134e+04 -1.51850e+04 -1.25451e+05 3.16308e+04 -9.38206e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 -7.06552e+00 2.05123e-04 DD step 5751999 load imb.: force 19.0% Step Time Lambda 5752000 115040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93838e+03 1.22937e+04 2.86433e+01 6.34174e+01 -9.10934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49081e+04 -1.52879e+04 -1.25965e+05 3.16910e+04 -9.42743e+04 Temperature Pressure (bar) Constr. rmsd 3.03140e+02 2.85894e+00 2.02964e-04 DD step 5752499 load imb.: force 19.9% Step Time Lambda 5752500 115050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09664e+03 1.22343e+04 4.10332e+01 7.77108e+01 -9.10390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45921e+04 -1.51397e+04 -1.25321e+05 3.11731e+04 -9.41480e+04 Temperature Pressure (bar) Constr. rmsd 2.98186e+02 -1.10554e+01 1.88415e-04 DD step 5752999 load imb.: force 24.1% Step Time Lambda 5753000 115060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05838e+03 1.25324e+04 2.33607e+01 7.17405e+01 -9.11118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52698e+04 -1.53327e+04 -1.26028e+05 3.16670e+04 -9.43614e+04 Temperature Pressure (bar) Constr. rmsd 3.02910e+02 -1.59111e+01 1.95058e-04 DD step 5753499 load imb.: force 21.7% Step Time Lambda 5753500 115070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00154e+03 1.25242e+04 4.30825e+01 5.05477e+01 -9.07906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52543e+04 -1.53038e+04 -1.25729e+05 3.13199e+04 -9.44093e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 -2.61838e+01 2.09142e-04 DD step 5753999 load imb.: force 21.9% Step Time Lambda 5754000 115080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05948e+03 1.22752e+04 2.21172e+01 5.62901e+01 -9.12889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52413e+04 -1.53400e+04 -1.26457e+05 3.13978e+04 -9.50593e+04 Temperature Pressure (bar) Constr. rmsd 3.00335e+02 4.40017e+01 1.96234e-04 DD step 5754499 load imb.: force 18.5% Step Time Lambda 5754500 115090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01871e+03 1.23198e+04 2.92012e+01 6.20223e+01 -9.13209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43066e+04 -1.52439e+04 -1.25442e+05 3.12968e+04 -9.41449e+04 Temperature Pressure (bar) Constr. rmsd 2.99369e+02 -3.09574e+01 1.84883e-04 DD step 5754999 load imb.: force 19.9% Step Time Lambda 5755000 115100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02512e+03 1.22426e+04 3.45347e+01 5.16647e+01 -9.05796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45208e+04 -1.52906e+04 -1.25037e+05 3.14396e+04 -9.35975e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 -2.05374e+01 1.99288e-04 DD step 5755499 load imb.: force 18.8% Step Time Lambda 5755500 115110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00368e+03 1.22837e+04 3.21318e+01 4.11194e+01 -9.11357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48216e+04 -1.52040e+04 -1.25801e+05 3.10552e+04 -9.47455e+04 Temperature Pressure (bar) Constr. rmsd 2.97058e+02 4.24675e+01 1.89844e-04 DD step 5755999 load imb.: force 23.0% Step Time Lambda 5756000 115120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00016e+03 1.22963e+04 3.60265e+01 4.61481e+01 -9.10938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54755e+04 -1.52865e+04 -1.26477e+05 3.09272e+04 -9.55499e+04 Temperature Pressure (bar) Constr. rmsd 2.95834e+02 -7.52282e+01 1.83904e-04 DD step 5756499 load imb.: force 20.0% Step Time Lambda 5756500 115130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20271e+03 1.21242e+04 4.49456e+01 6.22609e+01 -9.19219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48282e+04 -1.52295e+04 -1.26546e+05 3.14635e+04 -9.50820e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 1.03430e+02 1.91954e-04 DD step 5756999 load imb.: force 17.4% Step Time Lambda 5757000 115140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16473e+03 1.19759e+04 2.79041e+01 7.05326e+01 -9.13967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39528e+04 -1.51971e+04 -1.25308e+05 3.13848e+04 -9.39228e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 -7.82689e+01 1.90699e-04 DD step 5757499 load imb.: force 18.1% Step Time Lambda 5757500 115150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86256e+03 1.21753e+04 3.07053e+01 5.49749e+01 -9.17190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43955e+04 -1.51967e+04 -1.26188e+05 3.14125e+04 -9.47751e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 -2.17089e+01 1.88905e-04 DD step 5757999 load imb.: force 17.7% Step Time Lambda 5758000 115160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09099e+03 1.21737e+04 1.41692e+01 4.42362e+01 -9.16620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47340e+04 -1.53581e+04 -1.26431e+05 3.12376e+04 -9.51933e+04 Temperature Pressure (bar) Constr. rmsd 2.98803e+02 2.28369e+01 1.98559e-04 DD step 5758499 load imb.: force 18.1% Step Time Lambda 5758500 115170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05169e+03 1.21594e+04 2.51443e+01 6.23601e+01 -9.13619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46966e+04 -1.52298e+04 -1.25990e+05 3.11719e+04 -9.48177e+04 Temperature Pressure (bar) Constr. rmsd 2.98175e+02 3.76353e+00 1.96601e-04 DD step 5758999 load imb.: force 18.8% Step Time Lambda 5759000 115180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00300e+03 1.23084e+04 3.09137e+01 6.36416e+01 -9.13279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52112e+04 -1.53653e+04 -1.26498e+05 3.12385e+04 -9.52599e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 -3.13083e+01 2.09989e-04 DD step 5759499 load imb.: force 20.3% Step Time Lambda 5759500 115190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21913e+03 1.21671e+04 3.40004e+01 6.19337e+01 -9.08613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53230e+04 -1.52804e+04 -1.25983e+05 3.07058e+04 -9.52767e+04 Temperature Pressure (bar) Constr. rmsd 2.93716e+02 8.81336e+01 1.90657e-04 DD step 5759999 load imb.: force 19.0% Step Time Lambda 5760000 115200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00427e+03 1.22461e+04 2.10951e+01 6.86201e+01 -9.09305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46971e+04 -1.51506e+04 -1.25438e+05 3.13747e+04 -9.40633e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 2.37009e+01 2.05914e-04 DD step 5760499 load imb.: force 20.8% Step Time Lambda 5760500 115210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99716e+03 1.21444e+04 2.42937e+01 5.49586e+01 -9.12002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49041e+04 -1.51778e+04 -1.26061e+05 3.08695e+04 -9.51917e+04 Temperature Pressure (bar) Constr. rmsd 2.95282e+02 -8.00342e+00 1.91062e-04 DD step 5760999 load imb.: force 20.2% Step Time Lambda 5761000 115220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11042e+03 1.24549e+04 2.48727e+01 4.99667e+01 -9.12480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52623e+04 -1.52981e+04 -1.26168e+05 3.16041e+04 -9.45642e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 4.83767e+01 2.10405e-04 DD step 5761499 load imb.: force 20.3% Step Time Lambda 5761500 115230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04304e+03 1.20847e+04 2.81948e+01 4.09044e+01 -9.16121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43041e+04 -1.52706e+04 -1.25990e+05 3.15981e+04 -9.43918e+04 Temperature Pressure (bar) Constr. rmsd 3.02252e+02 -4.06896e+01 1.95792e-04 DD step 5761999 load imb.: force 20.0% Step Time Lambda 5762000 115240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15648e+03 1.22679e+04 4.16859e+01 6.10458e+01 -9.15034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48683e+04 -1.52399e+04 -1.26085e+05 3.11798e+04 -9.49048e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 -8.13863e+01 1.89145e-04 DD step 5762499 load imb.: force 24.3% Step Time Lambda 5762500 115250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13209e+03 1.24303e+04 5.25850e+01 6.21158e+01 -9.17863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46309e+04 -1.54068e+04 -1.26147e+05 3.14902e+04 -9.46567e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 -1.02186e+01 2.05778e-04 DD step 5762999 load imb.: force 17.9% Step Time Lambda 5763000 115260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10333e+03 1.23592e+04 4.06944e+01 5.06212e+01 -9.15863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52584e+04 -1.54016e+04 -1.26692e+05 3.12587e+04 -9.54338e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 -5.31169e+01 1.96957e-04 DD step 5763499 load imb.: force 20.3% Step Time Lambda 5763500 115270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04185e+03 1.23183e+04 2.32407e+01 6.99359e+01 -9.15935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50797e+04 -1.53323e+04 -1.26552e+05 3.14794e+04 -9.50728e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 1.35377e+01 1.97125e-04 DD step 5763999 load imb.: force 21.7% Step Time Lambda 5764000 115280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06307e+03 1.23959e+04 2.48826e+01 4.37292e+01 -9.19563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46006e+04 -1.53998e+04 -1.26429e+05 3.11868e+04 -9.52423e+04 Temperature Pressure (bar) Constr. rmsd 2.98317e+02 -1.13739e+02 1.99087e-04 DD step 5764499 load imb.: force 22.4% Step Time Lambda 5764500 115290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26556e+03 1.22723e+04 4.73854e+01 6.96483e+01 -9.11764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49311e+04 -1.53081e+04 -1.25761e+05 3.13098e+04 -9.44509e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 -8.58173e+01 1.87001e-04 DD step 5764999 load imb.: force 19.1% Step Time Lambda 5765000 115300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03165e+03 1.25827e+04 2.05678e+01 3.31735e+01 -9.14220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44130e+04 -1.53199e+04 -1.25487e+05 3.10367e+04 -9.44501e+04 Temperature Pressure (bar) Constr. rmsd 2.96881e+02 -1.39920e+02 1.92918e-04 DD step 5765499 load imb.: force 19.6% Step Time Lambda 5765500 115310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96956e+03 1.22774e+04 3.42241e+01 6.30565e+01 -9.12717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47562e+04 -1.52618e+04 -1.25945e+05 3.12651e+04 -9.46803e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 6.70781e+01 2.07140e-04 DD step 5765999 load imb.: force 18.2% Step Time Lambda 5766000 115320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08641e+03 1.21533e+04 2.48796e+01 5.30544e+01 -9.12548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52438e+04 -1.53077e+04 -1.26489e+05 3.11297e+04 -9.53591e+04 Temperature Pressure (bar) Constr. rmsd 2.97770e+02 4.67337e+00 1.97710e-04 DD step 5766499 load imb.: force 20.1% Step Time Lambda 5766500 115330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11044e+03 1.21766e+04 3.62592e+01 6.98543e+01 -9.12549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50675e+04 -1.51614e+04 -1.26091e+05 3.11233e+04 -9.49673e+04 Temperature Pressure (bar) Constr. rmsd 2.97710e+02 1.01827e+02 1.92471e-04 DD step 5766999 load imb.: force 20.6% Step Time Lambda 5767000 115340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20867e+03 1.20265e+04 3.03937e+01 5.62370e+01 -9.15544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41016e+04 -1.51110e+04 -1.25445e+05 3.09162e+04 -9.45290e+04 Temperature Pressure (bar) Constr. rmsd 2.95728e+02 3.25848e+01 2.01118e-04 DD step 5767499 load imb.: force 18.5% Step Time Lambda 5767500 115350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19684e+03 1.24487e+04 2.93697e+01 4.86498e+01 -9.12955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52733e+04 -1.54846e+04 -1.26330e+05 3.07309e+04 -9.55989e+04 Temperature Pressure (bar) Constr. rmsd 2.93956e+02 5.10283e+01 1.91396e-04 DD step 5767999 load imb.: force 19.9% Step Time Lambda 5768000 115360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13992e+03 1.21454e+04 3.88750e+01 5.97893e+01 -9.11997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44693e+04 -1.50845e+04 -1.25370e+05 3.18175e+04 -9.35521e+04 Temperature Pressure (bar) Constr. rmsd 3.04350e+02 1.67109e+01 2.18523e-04 DD step 5768499 load imb.: force 18.5% Step Time Lambda 5768500 115370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15030e+03 1.22141e+04 3.27823e+01 4.07965e+01 -9.11329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41102e+04 -1.52739e+04 -1.25079e+05 3.15341e+04 -9.35449e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 -2.38576e+01 2.01675e-04 DD step 5768999 load imb.: force 18.0% Step Time Lambda 5769000 115380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07358e+03 1.19970e+04 3.50578e+01 7.12386e+01 -9.16897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44187e+04 -1.51403e+04 -1.26072e+05 3.11012e+04 -9.49705e+04 Temperature Pressure (bar) Constr. rmsd 2.97498e+02 2.34838e+01 1.99042e-04 DD step 5769499 load imb.: force 17.6% Step Time Lambda 5769500 115390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96998e+03 1.21949e+04 3.28627e+01 5.64495e+01 -9.15789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48635e+04 -1.51199e+04 -1.26308e+05 3.08701e+04 -9.54380e+04 Temperature Pressure (bar) Constr. rmsd 2.95288e+02 3.92559e+01 1.94346e-04 DD step 5769999 load imb.: force 19.1% Step Time Lambda 5770000 115400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93470e+03 1.23017e+04 2.58336e+01 6.26313e+01 -9.11899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52030e+04 -1.51705e+04 -1.26239e+05 3.13594e+04 -9.48792e+04 Temperature Pressure (bar) Constr. rmsd 2.99968e+02 7.12958e+01 1.97328e-04 DD step 5770499 load imb.: force 19.1% Step Time Lambda 5770500 115410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06085e+03 1.22058e+04 4.13510e+01 6.66214e+01 -9.16519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49951e+04 -1.52583e+04 -1.26531e+05 3.14697e+04 -9.50610e+04 Temperature Pressure (bar) Constr. rmsd 3.01023e+02 -3.57460e-01 2.01372e-04 DD step 5770999 load imb.: force 17.7% Step Time Lambda 5771000 115420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22682e+03 1.22814e+04 3.52433e+01 4.62342e+01 -9.18385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45534e+04 -1.52040e+04 -1.26006e+05 3.16425e+04 -9.43637e+04 Temperature Pressure (bar) Constr. rmsd 3.02676e+02 8.14938e+01 1.99390e-04 DD step 5771499 load imb.: force 19.3% Step Time Lambda 5771500 115430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96182e+03 1.20687e+04 4.35144e+01 5.20030e+01 -9.10176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46477e+04 -1.51303e+04 -1.25670e+05 3.10065e+04 -9.46631e+04 Temperature Pressure (bar) Constr. rmsd 2.96593e+02 -4.49627e+01 1.98814e-04 DD step 5771999 load imb.: force 20.6% Step Time Lambda 5772000 115440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96016e+03 1.21608e+04 4.21805e+01 5.36016e+01 -9.12241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52679e+04 -1.51302e+04 -1.26405e+05 3.12428e+04 -9.51626e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 -4.51963e+01 1.97881e-04 DD step 5772499 load imb.: force 17.8% Step Time Lambda 5772500 115450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15934e+03 1.23730e+04 3.01700e+01 4.95723e+01 -9.15040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56977e+04 -1.54335e+04 -1.27023e+05 3.12121e+04 -9.58111e+04 Temperature Pressure (bar) Constr. rmsd 2.98559e+02 1.63301e+01 1.98097e-04 DD step 5772999 load imb.: force 18.1% Step Time Lambda 5773000 115460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19832e+03 1.20338e+04 2.93036e+01 4.99993e+01 -9.07575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42359e+04 -1.51923e+04 -1.24874e+05 3.10041e+04 -9.38702e+04 Temperature Pressure (bar) Constr. rmsd 2.96570e+02 -5.15075e+01 1.91214e-04 DD step 5773499 load imb.: force 19.0% Step Time Lambda 5773500 115470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01297e+03 1.23252e+04 4.00372e+01 7.17889e+01 -9.10734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43220e+04 -1.52400e+04 -1.25185e+05 3.10350e+04 -9.41503e+04 Temperature Pressure (bar) Constr. rmsd 2.96865e+02 -1.01245e+02 1.87682e-04 DD step 5773999 load imb.: force 20.3% Step Time Lambda 5774000 115480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17674e+03 1.22777e+04 3.03441e+01 8.13941e+01 -9.12459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43952e+04 -1.53108e+04 -1.25386e+05 3.12977e+04 -9.40880e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 -6.44482e+01 1.82096e-04 DD step 5774499 load imb.: force 19.8% Step Time Lambda 5774500 115490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96338e+03 1.24834e+04 2.90017e+01 7.35247e+01 -9.10605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47034e+04 -1.52123e+04 -1.25427e+05 3.14180e+04 -9.40090e+04 Temperature Pressure (bar) Constr. rmsd 3.00528e+02 2.31851e+01 1.90753e-04 DD step 5774999 load imb.: force 22.1% Step Time Lambda 5775000 115500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13340e+03 1.23634e+04 5.38079e+01 6.66675e+01 -9.14410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50665e+04 -1.52145e+04 -1.26105e+05 3.11485e+04 -9.49562e+04 Temperature Pressure (bar) Constr. rmsd 2.97950e+02 6.40422e+01 1.85539e-04 DD step 5775499 load imb.: force 18.3% Step Time Lambda 5775500 115510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22085e+03 1.22898e+04 3.71775e+01 4.94820e+01 -9.10208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50019e+04 -1.52560e+04 -1.25681e+05 3.12245e+04 -9.44570e+04 Temperature Pressure (bar) Constr. rmsd 2.98677e+02 -6.07360e+00 2.05122e-04 DD step 5775999 load imb.: force 19.9% Step Time Lambda 5776000 115520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85227e+03 1.23185e+04 5.13232e+01 5.42109e+01 -9.09363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48518e+04 -1.52053e+04 -1.25717e+05 3.18520e+04 -9.38650e+04 Temperature Pressure (bar) Constr. rmsd 3.04680e+02 -3.01222e+01 2.08761e-04 DD step 5776499 load imb.: force 20.4% Step Time Lambda 5776500 115530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08981e+03 1.23757e+04 1.84651e+01 6.10708e+01 -9.14082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49322e+04 -1.54393e+04 -1.26235e+05 3.17679e+04 -9.44667e+04 Temperature Pressure (bar) Constr. rmsd 3.03875e+02 -9.94927e+01 2.02032e-04 DD step 5776999 load imb.: force 20.5% Step Time Lambda 5777000 115540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07938e+03 1.24254e+04 2.56054e+01 4.10408e+01 -9.15827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48104e+04 -1.53741e+04 -1.26196e+05 3.10350e+04 -9.51607e+04 Temperature Pressure (bar) Constr. rmsd 2.96865e+02 -8.10462e+01 2.03155e-04 DD step 5777499 load imb.: force 19.7% Step Time Lambda 5777500 115550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27845e+03 1.20706e+04 3.06551e+01 8.04877e+01 -9.19422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45596e+04 -1.51450e+04 -1.26187e+05 3.13270e+04 -9.48597e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 -1.05116e+01 2.04119e-04 DD step 5777999 load imb.: force 20.8% Step Time Lambda 5778000 115560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02965e+03 1.23582e+04 2.55675e+01 6.16253e+01 -9.09746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52259e+04 -1.53582e+04 -1.26084e+05 3.11906e+04 -9.48931e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 7.88470e+01 1.93307e-04 DD step 5778499 load imb.: force 21.4% Step Time Lambda 5778500 115570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02465e+03 1.22879e+04 3.20516e+01 4.39580e+01 -9.10646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49982e+04 -1.52597e+04 -1.25934e+05 3.17561e+04 -9.41779e+04 Temperature Pressure (bar) Constr. rmsd 3.03762e+02 -3.17571e+01 2.13008e-04 DD step 5778999 load imb.: force 19.1% Step Time Lambda 5779000 115580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13482e+03 1.23932e+04 1.79040e+01 3.91642e+01 -9.10130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47948e+04 -1.53195e+04 -1.25542e+05 3.10325e+04 -9.45097e+04 Temperature Pressure (bar) Constr. rmsd 2.96841e+02 1.74183e+01 1.90653e-04 DD step 5779499 load imb.: force 21.7% Step Time Lambda 5779500 115590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07595e+03 1.24992e+04 3.39666e+01 6.85558e+01 -9.08328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53440e+04 -1.53524e+04 -1.25852e+05 3.13330e+04 -9.45185e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 -2.29737e+01 1.90070e-04 DD step 5779999 load imb.: force 19.4% Step Time Lambda 5780000 115600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35364e+03 1.19530e+04 3.48653e+01 7.08837e+01 -9.16158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38813e+04 -1.51782e+04 -1.25263e+05 3.07027e+04 -9.45602e+04 Temperature Pressure (bar) Constr. rmsd 2.93686e+02 -7.20067e+01 1.87765e-04 DD step 5780499 load imb.: force 17.1% Step Time Lambda 5780500 115610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08893e+03 1.22307e+04 2.75795e+01 4.79175e+01 -9.11108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46426e+04 -1.52282e+04 -1.25586e+05 3.13955e+04 -9.41909e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 1.40253e+02 2.03010e-04 DD step 5780999 load imb.: force 17.2% Step Time Lambda 5781000 115620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04730e+03 1.20977e+04 2.69973e+01 6.10653e+01 -9.12407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48675e+04 -1.51838e+04 -1.26059e+05 3.09268e+04 -9.51322e+04 Temperature Pressure (bar) Constr. rmsd 2.95830e+02 -9.54164e+01 1.97539e-04 DD step 5781499 load imb.: force 17.9% Step Time Lambda 5781500 115630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12263e+03 1.22945e+04 2.36774e+01 6.16430e+01 -9.18487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47365e+04 -1.51919e+04 -1.26275e+05 3.17656e+04 -9.45091e+04 Temperature Pressure (bar) Constr. rmsd 3.03853e+02 -9.77966e+01 2.12937e-04 DD step 5781999 load imb.: force 18.6% Step Time Lambda 5782000 115640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91180e+03 1.25024e+04 2.24486e+01 5.24231e+01 -9.08343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51064e+04 -1.53962e+04 -1.25848e+05 3.10096e+04 -9.48382e+04 Temperature Pressure (bar) Constr. rmsd 2.96622e+02 -5.06784e+00 1.99405e-04 DD step 5782499 load imb.: force 16.3% Step Time Lambda 5782500 115650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15436e+03 1.21433e+04 2.61843e+01 8.75265e+01 -9.16687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45731e+04 -1.50392e+04 -1.25870e+05 3.09196e+04 -9.49500e+04 Temperature Pressure (bar) Constr. rmsd 2.95761e+02 -5.80176e+01 1.84909e-04 DD step 5782999 load imb.: force 20.3% Step Time Lambda 5783000 115660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95015e+03 1.22751e+04 1.78591e+01 5.92504e+01 -9.16352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45957e+04 -1.51917e+04 -1.26120e+05 3.10362e+04 -9.50841e+04 Temperature Pressure (bar) Constr. rmsd 2.96876e+02 -6.87728e+00 1.80213e-04 DD step 5783499 load imb.: force 18.4% Step Time Lambda 5783500 115670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01401e+03 1.23934e+04 2.81259e+01 7.19600e+01 -9.06915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51998e+04 -1.53723e+04 -1.25756e+05 3.14318e+04 -9.43242e+04 Temperature Pressure (bar) Constr. rmsd 3.00660e+02 -1.93400e+01 2.08491e-04 DD step 5783999 load imb.: force 18.9% Step Time Lambda 5784000 115680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86669e+03 1.23108e+04 3.11704e+01 5.15238e+01 -9.14846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50990e+04 -1.51006e+04 -1.26424e+05 3.13789e+04 -9.50453e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 2.92947e+01 1.97412e-04 DD step 5784499 load imb.: force 18.8% Step Time Lambda 5784500 115690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09049e+03 1.22203e+04 1.65384e+01 5.42541e+01 -9.09272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48118e+04 -1.51344e+04 -1.25492e+05 3.09527e+04 -9.45391e+04 Temperature Pressure (bar) Constr. rmsd 2.96077e+02 -4.50392e+01 1.90569e-04 DD step 5784999 load imb.: force 18.3% Step Time Lambda 5785000 115700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09292e+03 1.22990e+04 2.41518e+01 4.89975e+01 -9.11614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51841e+04 -1.52223e+04 -1.26103e+05 3.16790e+04 -9.44237e+04 Temperature Pressure (bar) Constr. rmsd 3.03025e+02 -3.18639e+01 1.96590e-04 DD step 5785499 load imb.: force 17.6% Step Time Lambda 5785500 115710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10609e+03 1.25839e+04 3.16827e+01 5.17233e+01 -9.11397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54087e+04 -1.53586e+04 -1.26134e+05 3.16514e+04 -9.44822e+04 Temperature Pressure (bar) Constr. rmsd 3.02761e+02 -8.06314e+01 1.99718e-04 DD step 5785999 load imb.: force 21.6% Step Time Lambda 5786000 115720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20856e+03 1.22654e+04 3.51815e+01 5.90538e+01 -9.11204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47326e+04 -1.52758e+04 -1.25561e+05 3.12190e+04 -9.43416e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 5.69347e+00 2.00773e-04 DD step 5786499 load imb.: force 17.7% Step Time Lambda 5786500 115730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16394e+03 1.22036e+04 2.94220e+01 6.70986e+01 -9.14097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47289e+04 -1.54508e+04 -1.26125e+05 3.07586e+04 -9.53667e+04 Temperature Pressure (bar) Constr. rmsd 2.94221e+02 1.59753e+00 1.94153e-04 DD step 5786999 load imb.: force 17.6% Step Time Lambda 5787000 115740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09941e+03 1.22498e+04 1.44673e+01 7.84900e+01 -9.14045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45549e+04 -1.52917e+04 -1.25809e+05 3.09694e+04 -9.48395e+04 Temperature Pressure (bar) Constr. rmsd 2.96238e+02 -5.14828e+01 1.82634e-04 DD step 5787499 load imb.: force 20.8% Step Time Lambda 5787500 115750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25473e+03 1.23095e+04 3.84554e+01 6.85898e+01 -9.03869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48438e+04 -1.53761e+04 -1.24936e+05 3.14731e+04 -9.34625e+04 Temperature Pressure (bar) Constr. rmsd 3.01056e+02 1.40564e+01 1.97213e-04 DD step 5787999 load imb.: force 19.5% Step Time Lambda 5788000 115760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09294e+03 1.20597e+04 2.48704e+01 4.55964e+01 -9.13585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44176e+04 -1.50742e+04 -1.25627e+05 3.15721e+04 -9.40551e+04 Temperature Pressure (bar) Constr. rmsd 3.02002e+02 1.42363e+01 1.99413e-04 DD step 5788499 load imb.: force 19.1% Step Time Lambda 5788500 115770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91203e+03 1.22465e+04 2.49052e+01 6.32818e+01 -9.07714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47028e+04 -1.52052e+04 -1.25433e+05 3.10840e+04 -9.43487e+04 Temperature Pressure (bar) Constr. rmsd 2.97334e+02 -4.03893e+01 1.81114e-04 DD step 5788999 load imb.: force 20.0% Step Time Lambda 5789000 115780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06169e+03 1.22203e+04 2.53661e+01 6.08224e+01 -9.12996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48048e+04 -1.52830e+04 -1.26019e+05 3.16169e+04 -9.44023e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 5.31045e+01 1.94097e-04 DD step 5789499 load imb.: force 19.1% Step Time Lambda 5789500 115790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07276e+03 1.20800e+04 2.56742e+01 8.55192e+01 -9.12159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50225e+04 -1.53179e+04 -1.26292e+05 3.12898e+04 -9.50026e+04 Temperature Pressure (bar) Constr. rmsd 2.99302e+02 2.00139e+01 1.92721e-04 DD step 5789999 load imb.: force 16.5% Step Time Lambda 5790000 115800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01354e+03 1.22974e+04 2.44678e+01 5.11977e+01 -9.11533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51627e+04 -1.52943e+04 -1.26224e+05 3.14143e+04 -9.48094e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 4.25689e+00 1.97814e-04 DD step 5790499 load imb.: force 17.0% Step Time Lambda 5790500 115810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19827e+03 1.22366e+04 2.07220e+01 5.37108e+01 -9.13289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49884e+04 -1.54042e+04 -1.26212e+05 3.12986e+04 -9.49136e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 1.64128e+01 1.93195e-04 DD step 5790999 load imb.: force 19.5% Step Time Lambda 5791000 115820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98599e+03 1.21977e+04 2.58183e+01 5.11716e+01 -9.11381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48969e+04 -1.51928e+04 -1.25967e+05 3.08178e+04 -9.51493e+04 Temperature Pressure (bar) Constr. rmsd 2.94787e+02 1.12153e+01 1.79030e-04 DD step 5791499 load imb.: force 19.8% Step Time Lambda 5791500 115830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05905e+03 1.22249e+04 2.32837e+01 4.19916e+01 -9.11332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46648e+04 -1.52724e+04 -1.25721e+05 3.18145e+04 -9.39066e+04 Temperature Pressure (bar) Constr. rmsd 3.04321e+02 1.60779e+01 2.00462e-04 DD step 5791999 load imb.: force 20.8% Step Time Lambda 5792000 115840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91050e+03 1.24301e+04 1.74087e+01 5.63017e+01 -9.16768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51916e+04 -1.52207e+04 -1.26675e+05 3.14127e+04 -9.52621e+04 Temperature Pressure (bar) Constr. rmsd 3.00478e+02 -3.40518e+00 1.98085e-04 DD step 5792499 load imb.: force 20.0% Step Time Lambda 5792500 115850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12998e+03 1.22689e+04 4.49446e+01 6.89422e+01 -9.12007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48255e+04 -1.53912e+04 -1.25905e+05 3.14943e+04 -9.44104e+04 Temperature Pressure (bar) Constr. rmsd 3.01258e+02 1.17567e+01 1.95551e-04 DD step 5792999 load imb.: force 17.6% Step Time Lambda 5793000 115860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12737e+03 1.22111e+04 2.75397e+01 5.98044e+01 -9.13794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51638e+04 -1.53789e+04 -1.26496e+05 3.11642e+04 -9.53321e+04 Temperature Pressure (bar) Constr. rmsd 2.98101e+02 1.40342e+01 1.90635e-04 DD step 5793499 load imb.: force 18.1% Step Time Lambda 5793500 115870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13495e+03 1.22202e+04 3.36438e+01 6.40155e+01 -9.11522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41162e+04 -1.51837e+04 -1.24999e+05 3.09832e+04 -9.40162e+04 Temperature Pressure (bar) Constr. rmsd 2.96369e+02 -9.48271e+01 2.01858e-04 DD step 5793999 load imb.: force 24.8% Step Time Lambda 5794000 115880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12634e+03 1.19941e+04 3.00727e+01 5.15945e+01 -9.13624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43209e+04 -1.50667e+04 -1.25548e+05 3.14258e+04 -9.41221e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 -4.78627e+01 2.01936e-04 DD step 5794499 load imb.: force 20.5% Step Time Lambda 5794500 115890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06905e+03 1.22098e+04 2.50047e+01 7.27405e+01 -9.13425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45071e+04 -1.51467e+04 -1.25620e+05 3.18231e+04 -9.37965e+04 Temperature Pressure (bar) Constr. rmsd 3.04404e+02 4.65171e+01 1.90922e-04 DD step 5794999 load imb.: force 19.8% Step Time Lambda 5795000 115900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05484e+03 1.21003e+04 3.35296e+01 7.32898e+01 -9.13344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41434e+04 -1.51643e+04 -1.25380e+05 3.14531e+04 -9.39271e+04 Temperature Pressure (bar) Constr. rmsd 3.00864e+02 -1.25803e+01 1.94128e-04 DD step 5795499 load imb.: force 19.9% Step Time Lambda 5795500 115910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98663e+03 1.20087e+04 3.05574e+01 6.14820e+01 -9.12713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45372e+04 -1.51511e+04 -1.25872e+05 3.14048e+04 -9.44675e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 -7.60815e+00 1.95949e-04 DD step 5795999 load imb.: force 18.0% Step Time Lambda 5796000 115920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98523e+03 1.23591e+04 3.62982e+01 7.20207e+01 -9.12756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51841e+04 -1.53420e+04 -1.26349e+05 3.17449e+04 -9.46040e+04 Temperature Pressure (bar) Constr. rmsd 3.03656e+02 -1.04667e+01 2.03086e-04 DD step 5796499 load imb.: force 19.1% Step Time Lambda 5796500 115930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97916e+03 1.21272e+04 2.39582e+01 8.01988e+01 -9.11525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51245e+04 -1.51685e+04 -1.26235e+05 3.16338e+04 -9.46011e+04 Temperature Pressure (bar) Constr. rmsd 3.02593e+02 5.99823e+00 1.87123e-04 DD step 5796999 load imb.: force 20.8% Step Time Lambda 5797000 115940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96653e+03 1.23906e+04 3.21369e+01 5.24930e+01 -9.05569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51619e+04 -1.52783e+04 -1.25555e+05 3.11859e+04 -9.43694e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 3.39216e+01 1.97184e-04 DD step 5797499 load imb.: force 17.3% Step Time Lambda 5797500 115950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04376e+03 1.23703e+04 2.92499e+01 5.60287e+01 -9.10992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53154e+04 -1.53395e+04 -1.26255e+05 3.07060e+04 -9.55488e+04 Temperature Pressure (bar) Constr. rmsd 2.93718e+02 1.46244e+01 1.96414e-04 DD step 5797999 load imb.: force 20.2% Step Time Lambda 5798000 115960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10373e+03 1.24144e+04 2.36186e+01 4.19511e+01 -9.07756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52418e+04 -1.53250e+04 -1.25759e+05 3.11097e+04 -9.46491e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 6.13831e+01 1.86977e-04 DD step 5798499 load imb.: force 19.2% Step Time Lambda 5798500 115970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10741e+03 1.22914e+04 2.54090e+01 7.90000e+01 -9.15969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56078e+04 -1.52802e+04 -1.26982e+05 3.16622e+04 -9.53195e+04 Temperature Pressure (bar) Constr. rmsd 3.02865e+02 -5.05179e+01 2.01751e-04 DD step 5798999 load imb.: force 19.3% Step Time Lambda 5799000 115980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30489e+03 1.21216e+04 3.07359e+01 6.27169e+01 -9.18186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48162e+04 -1.52047e+04 -1.26319e+05 3.10976e+04 -9.52219e+04 Temperature Pressure (bar) Constr. rmsd 2.97463e+02 -7.12854e+01 2.03513e-04 DD step 5799499 load imb.: force 19.8% Step Time Lambda 5799500 115990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07130e+03 1.22862e+04 3.26091e+01 7.98417e+01 -9.11986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46155e+04 -1.52232e+04 -1.25567e+05 3.16769e+04 -9.38904e+04 Temperature Pressure (bar) Constr. rmsd 3.03005e+02 -8.06282e+00 2.04711e-04 DD step 5799999 load imb.: force 18.5% Step Time Lambda 5800000 116000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15111e+03 1.24049e+04 3.20245e+01 5.88163e+01 -9.07211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53224e+04 -1.53317e+04 -1.25728e+05 3.14157e+04 -9.43126e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 1.03640e+02 2.03073e-04 DD step 5800499 load imb.: force 19.3% Step Time Lambda 5800500 116010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10712e+03 1.21800e+04 3.71433e+01 7.28482e+01 -9.12115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46016e+04 -1.52442e+04 -1.25660e+05 3.17527e+04 -9.39075e+04 Temperature Pressure (bar) Constr. rmsd 3.03730e+02 6.34515e+01 1.97051e-04 DD step 5800999 load imb.: force 21.3% Step Time Lambda 5801000 116020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13199e+03 1.23837e+04 2.80311e+01 5.75769e+01 -9.15055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43235e+04 -1.53402e+04 -1.25568e+05 3.12140e+04 -9.43539e+04 Temperature Pressure (bar) Constr. rmsd 2.98577e+02 -6.67437e+00 1.98804e-04 DD step 5801499 load imb.: force 19.2% Step Time Lambda 5801500 116030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11513e+03 1.24394e+04 3.42842e+01 4.68826e+01 -9.10075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44337e+04 -1.53399e+04 -1.25145e+05 3.11145e+04 -9.40310e+04 Temperature Pressure (bar) Constr. rmsd 2.97625e+02 -4.32961e+01 1.92808e-04 DD step 5801999 load imb.: force 19.0% Step Time Lambda 5802000 116040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28522e+03 1.25699e+04 1.57239e+01 5.89022e+01 -9.13428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51480e+04 -1.54971e+04 -1.26058e+05 3.14252e+04 -9.46329e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 -2.64264e+01 1.97143e-04 DD step 5802499 load imb.: force 20.7% Step Time Lambda 5802500 116050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08898e+03 1.21452e+04 1.99530e+01 5.78761e+01 -9.11068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46091e+04 -1.51857e+04 -1.25590e+05 3.12933e+04 -9.42963e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 5.38752e+01 2.04984e-04 DD step 5802999 load imb.: force 17.0% Step Time Lambda 5803000 116060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18962e+03 1.21965e+04 2.27048e+01 5.53823e+01 -9.09374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48899e+04 -1.52514e+04 -1.25615e+05 3.17699e+04 -9.38446e+04 Temperature Pressure (bar) Constr. rmsd 3.03895e+02 3.57777e+01 2.10848e-04 DD step 5803499 load imb.: force 22.5% Step Time Lambda 5803500 116070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00986e+03 1.23785e+04 4.38397e+01 6.81082e+01 -9.13469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48710e+04 -1.53985e+04 -1.26116e+05 3.15898e+04 -9.45263e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 -5.22954e+01 1.87467e-04 DD step 5803999 load imb.: force 18.3% Step Time Lambda 5804000 116080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09940e+03 1.21015e+04 2.68822e+01 4.68558e+01 -9.12610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46671e+04 -1.50227e+04 -1.25676e+05 3.18154e+04 -9.38607e+04 Temperature Pressure (bar) Constr. rmsd 3.04330e+02 8.48660e+01 2.00902e-04 DD step 5804499 load imb.: force 18.6% Step Time Lambda 5804500 116090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06357e+03 1.20483e+04 4.05398e+01 5.72813e+01 -9.15784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51245e+04 -1.52092e+04 -1.26703e+05 3.13141e+04 -9.53885e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 -5.88420e+01 1.97201e-04 DD step 5804999 load imb.: force 18.5% Step Time Lambda 5805000 116100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02254e+03 1.23431e+04 2.03205e+01 6.48919e+01 -9.13813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44296e+04 -1.52796e+04 -1.25640e+05 3.13724e+04 -9.42672e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 -1.37891e+01 1.99307e-04 DD step 5805499 load imb.: force 21.5% Step Time Lambda 5805500 116110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98131e+03 1.21992e+04 3.03315e+01 7.48438e+01 -9.11444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53045e+04 -1.53791e+04 -1.26542e+05 3.12037e+04 -9.53387e+04 Temperature Pressure (bar) Constr. rmsd 2.98478e+02 5.05822e+01 1.93793e-04 DD step 5805999 load imb.: force 20.2% Step Time Lambda 5806000 116120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86130e+03 1.24391e+04 4.65215e+01 5.93163e+01 -9.02399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50396e+04 -1.53636e+04 -1.25237e+05 3.19599e+04 -9.32769e+04 Temperature Pressure (bar) Constr. rmsd 3.05712e+02 -4.51974e+01 1.98454e-04 DD step 5806499 load imb.: force 19.1% Step Time Lambda 5806500 116130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13983e+03 1.22232e+04 2.70435e+01 5.50546e+01 -9.11898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52896e+04 -1.53459e+04 -1.26380e+05 3.17329e+04 -9.46473e+04 Temperature Pressure (bar) Constr. rmsd 3.03540e+02 -3.81208e+01 1.96397e-04 DD step 5806999 load imb.: force 21.5% Step Time Lambda 5807000 116140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00077e+03 1.21746e+04 2.91055e+01 6.33132e+01 -9.09896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45379e+04 -1.51731e+04 -1.25433e+05 3.09898e+04 -9.44430e+04 Temperature Pressure (bar) Constr. rmsd 2.96432e+02 6.77281e+01 2.05845e-04 DD step 5807499 load imb.: force 20.5% Step Time Lambda 5807500 116150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01531e+03 1.22568e+04 1.28701e+01 4.89557e+01 -9.08269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47927e+04 -1.53982e+04 -1.25684e+05 3.13272e+04 -9.43566e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 2.96981e+01 1.99339e-04 DD step 5807999 load imb.: force 18.3% Step Time Lambda 5808000 116160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06048e+03 1.25256e+04 3.92649e+01 5.81049e+01 -9.12347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51993e+04 -1.53157e+04 -1.26066e+05 3.13889e+04 -9.46774e+04 Temperature Pressure (bar) Constr. rmsd 3.00250e+02 -2.37496e+00 2.10056e-04 DD step 5808499 load imb.: force 18.3% Step Time Lambda 5808500 116170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11685e+03 1.23914e+04 4.66955e+01 4.08154e+01 -9.15443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47852e+04 -1.53299e+04 -1.26064e+05 3.18029e+04 -9.42608e+04 Temperature Pressure (bar) Constr. rmsd 3.04210e+02 4.63754e+01 1.94772e-04 DD step 5808999 load imb.: force 20.3% Step Time Lambda 5809000 116180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14012e+03 1.21700e+04 3.62422e+01 7.95067e+01 -9.08852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51685e+04 -1.52541e+04 -1.25882e+05 3.16065e+04 -9.42753e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 7.06406e+01 1.95627e-04 DD step 5809499 load imb.: force 18.8% Step Time Lambda 5809500 116190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91188e+03 1.23574e+04 4.28817e+01 8.44920e+01 -9.09306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45114e+04 -1.51973e+04 -1.25243e+05 3.11457e+04 -9.40970e+04 Temperature Pressure (bar) Constr. rmsd 2.97924e+02 -9.91193e+01 2.00057e-04 DD step 5809999 load imb.: force 22.7% Step Time Lambda 5810000 116200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00277e+03 1.22914e+04 4.00078e+01 5.26722e+01 -9.09839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48679e+04 -1.52409e+04 -1.25706e+05 3.11015e+04 -9.46042e+04 Temperature Pressure (bar) Constr. rmsd 2.97501e+02 -4.94921e+01 1.90504e-04 DD step 5810499 load imb.: force 19.8% Step Time Lambda 5810500 116210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01303e+03 1.21715e+04 2.66135e+01 7.86413e+01 -9.13352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41314e+04 -1.52121e+04 -1.25389e+05 3.17460e+04 -9.36429e+04 Temperature Pressure (bar) Constr. rmsd 3.03666e+02 -2.23115e+01 1.94921e-04 DD step 5810999 load imb.: force 21.0% Step Time Lambda 5811000 116220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02185e+03 1.22514e+04 2.68285e+01 5.90364e+01 -9.09834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50802e+04 -1.52372e+04 -1.25942e+05 3.13820e+04 -9.45597e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 1.50543e+02 1.96362e-04 DD step 5811499 load imb.: force 18.6% Step Time Lambda 5811500 116230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11974e+03 1.22355e+04 2.13829e+01 6.23512e+01 -9.11919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50507e+04 -1.52468e+04 -1.26050e+05 3.16193e+04 -9.44312e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 -6.61361e+01 2.07532e-04 DD step 5811999 load imb.: force 19.7% Step Time Lambda 5812000 116240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91657e+03 1.23039e+04 3.10322e+01 6.27678e+01 -9.16170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47791e+04 -1.52087e+04 -1.26290e+05 3.12421e+04 -9.50484e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 -1.00107e+02 1.92080e-04 DD step 5812499 load imb.: force 19.8% Step Time Lambda 5812500 116250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16131e+03 1.23993e+04 4.30263e+01 4.39714e+01 -9.08610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49195e+04 -1.53806e+04 -1.25514e+05 3.14737e+04 -9.40399e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 -1.12494e+02 2.02924e-04 DD step 5812999 load imb.: force 21.2% Step Time Lambda 5813000 116260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96837e+03 1.23846e+04 3.52075e+01 9.21956e+01 -9.12368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51327e+04 -1.51949e+04 -1.26084e+05 3.17292e+04 -9.43548e+04 Temperature Pressure (bar) Constr. rmsd 3.03505e+02 4.84628e+00 1.97330e-04 DD step 5813499 load imb.: force 16.4% Step Time Lambda 5813500 116270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26672e+03 1.22266e+04 4.18334e+01 8.37181e+01 -9.14542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46230e+04 -1.51527e+04 -1.25611e+05 3.13097e+04 -9.43013e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 5.82475e+01 1.94764e-04 DD step 5813999 load imb.: force 18.3% Step Time Lambda 5814000 116280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16249e+03 1.24625e+04 3.86025e+01 6.92266e+01 -9.11808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51645e+04 -1.52677e+04 -1.25880e+05 3.13237e+04 -9.45565e+04 Temperature Pressure (bar) Constr. rmsd 2.99626e+02 -6.17435e+00 1.88836e-04 DD step 5814499 load imb.: force 20.7% Step Time Lambda 5814500 116290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08750e+03 1.21353e+04 3.93167e+01 4.71293e+01 -9.14296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40835e+04 -1.50763e+04 -1.25280e+05 3.16914e+04 -9.35887e+04 Temperature Pressure (bar) Constr. rmsd 3.03144e+02 -7.99017e+01 1.89653e-04 DD step 5814999 load imb.: force 18.3% Step Time Lambda 5815000 116300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04668e+03 1.22747e+04 2.49623e+01 8.49287e+01 -9.05664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49872e+04 -1.51992e+04 -1.25322e+05 3.14755e+04 -9.38460e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 4.83660e+00 1.95468e-04 DD step 5815499 load imb.: force 18.3% Step Time Lambda 5815500 116310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02602e+03 1.21051e+04 5.14340e+01 6.16814e+01 -9.11022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43437e+04 -1.51325e+04 -1.25334e+05 3.14761e+04 -9.38581e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 3.27110e+00 1.93919e-04 DD step 5815999 load imb.: force 19.6% Step Time Lambda 5816000 116320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12071e+03 1.24219e+04 3.68852e+01 5.59938e+01 -9.14816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54573e+04 -1.53098e+04 -1.26613e+05 3.16577e+04 -9.49555e+04 Temperature Pressure (bar) Constr. rmsd 3.02821e+02 5.77881e+01 2.00026e-04 DD step 5816499 load imb.: force 22.2% Step Time Lambda 5816500 116330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07250e+03 1.23519e+04 3.38730e+01 5.73691e+01 -9.14005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45338e+04 -1.52358e+04 -1.25654e+05 3.13039e+04 -9.43505e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 6.69283e+01 1.89333e-04 DD step 5816999 load imb.: force 21.3% Step Time Lambda 5817000 116340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10255e+03 1.23185e+04 3.03540e+01 5.50406e+01 -9.11802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46715e+04 -1.53034e+04 -1.25649e+05 3.21110e+04 -9.35378e+04 Temperature Pressure (bar) Constr. rmsd 3.07157e+02 -3.39403e+01 1.91450e-04 DD step 5817499 load imb.: force 20.3% Step Time Lambda 5817500 116350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05964e+03 1.22005e+04 3.18376e+01 6.54824e+01 -9.04220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41614e+04 -1.51806e+04 -1.24407e+05 3.14169e+04 -9.29897e+04 Temperature Pressure (bar) Constr. rmsd 3.00518e+02 1.49566e+01 1.95710e-04 DD step 5817999 load imb.: force 19.7% Step Time Lambda 5818000 116360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07430e+03 1.23313e+04 1.72345e+01 5.40954e+01 -9.07287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48103e+04 -1.52829e+04 -1.25345e+05 3.15373e+04 -9.38077e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 1.57757e+01 1.97126e-04 DD step 5818499 load imb.: force 20.4% Step Time Lambda 5818500 116370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90646e+03 1.21421e+04 3.45318e+01 5.48020e+01 -9.12064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43503e+04 -1.51785e+04 -1.25597e+05 3.12061e+04 -9.43912e+04 Temperature Pressure (bar) Constr. rmsd 2.98501e+02 -3.35360e+00 1.97103e-04 DD step 5818999 load imb.: force 20.1% Step Time Lambda 5819000 116380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14088e+03 1.21400e+04 2.88391e+01 5.62636e+01 -9.10005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50603e+04 -1.52510e+04 -1.25946e+05 3.17251e+04 -9.42208e+04 Temperature Pressure (bar) Constr. rmsd 3.03466e+02 -6.86157e+01 1.88666e-04 DD step 5819499 load imb.: force 21.6% Step Time Lambda 5819500 116390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13945e+03 1.22917e+04 3.75657e+01 6.65199e+01 -9.10836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48911e+04 -1.52946e+04 -1.25734e+05 3.20304e+04 -9.37037e+04 Temperature Pressure (bar) Constr. rmsd 3.06386e+02 -3.02180e+00 2.13116e-04 DD step 5819999 load imb.: force 20.7% Step Time Lambda 5820000 116400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00548e+03 1.22680e+04 2.83498e+01 6.18079e+01 -9.11098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46342e+04 -1.52207e+04 -1.25601e+05 3.15445e+04 -9.40566e+04 Temperature Pressure (bar) Constr. rmsd 3.01738e+02 -6.64029e+01 2.04546e-04 DD step 5820499 load imb.: force 19.7% Step Time Lambda 5820500 116410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12400e+03 1.21023e+04 2.48755e+01 7.51267e+01 -9.11364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45796e+04 -1.53188e+04 -1.25709e+05 3.18683e+04 -9.38403e+04 Temperature Pressure (bar) Constr. rmsd 3.04836e+02 1.48656e+01 2.06743e-04 DD step 5820999 load imb.: force 21.7% Step Time Lambda 5821000 116420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05669e+03 1.23808e+04 4.48279e+01 4.96688e+01 -9.12494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48210e+04 -1.51725e+04 -1.25711e+05 3.10963e+04 -9.46147e+04 Temperature Pressure (bar) Constr. rmsd 2.97451e+02 -3.28853e+01 1.85221e-04 DD step 5821499 load imb.: force 20.2% Step Time Lambda 5821500 116430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06208e+03 1.23453e+04 3.15427e+01 6.00215e+01 -9.11206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48580e+04 -1.52215e+04 -1.25701e+05 3.12743e+04 -9.44269e+04 Temperature Pressure (bar) Constr. rmsd 2.99154e+02 9.40316e+01 2.04825e-04 DD step 5821999 load imb.: force 18.9% Step Time Lambda 5822000 116440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04453e+03 1.23477e+04 2.24118e+01 6.20532e+01 -9.09723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48427e+04 -1.51924e+04 -1.25531e+05 3.13627e+04 -9.41681e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -5.21184e+01 1.95056e-04 DD step 5822499 load imb.: force 21.0% Step Time Lambda 5822500 116450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94583e+03 1.23089e+04 3.23145e+01 8.60190e+01 -9.12422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57222e+04 -1.52022e+04 -1.26794e+05 3.16201e+04 -9.51734e+04 Temperature Pressure (bar) Constr. rmsd 3.02462e+02 6.50438e+01 1.95958e-04 DD step 5822999 load imb.: force 17.4% Step Time Lambda 5823000 116460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07193e+03 1.23422e+04 4.07575e+01 7.97023e+01 -9.14044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50002e+04 -1.53132e+04 -1.26183e+05 3.15209e+04 -9.46623e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 -1.41435e+00 1.95456e-04 DD step 5823499 load imb.: force 18.9% Step Time Lambda 5823500 116470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07363e+03 1.22456e+04 2.68549e+01 6.27890e+01 -9.12370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48024e+04 -1.53356e+04 -1.25966e+05 3.13950e+04 -9.45712e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 -3.14737e+01 2.14945e-04 DD step 5823999 load imb.: force 19.3% Step Time Lambda 5824000 116480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01443e+03 1.22501e+04 3.37934e+01 8.87872e+01 -9.09063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52944e+04 -1.51826e+04 -1.25996e+05 3.10257e+04 -9.49704e+04 Temperature Pressure (bar) Constr. rmsd 2.96776e+02 9.91353e+01 1.93273e-04 DD step 5824499 load imb.: force 19.0% Step Time Lambda 5824500 116490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82114e+03 1.24549e+04 3.52826e+01 7.85865e+01 -9.14312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48300e+04 -1.51790e+04 -1.26050e+05 3.15396e+04 -9.45107e+04 Temperature Pressure (bar) Constr. rmsd 3.01692e+02 -4.94700e+01 2.08229e-04 DD step 5824999 load imb.: force 17.7% Step Time Lambda 5825000 116500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92572e+03 1.24062e+04 3.30459e+01 7.08594e+01 -9.09932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51134e+04 -1.53881e+04 -1.26059e+05 3.13816e+04 -9.46772e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 -1.97620e+01 1.93062e-04 DD step 5825499 load imb.: force 18.3% Step Time Lambda 5825500 116510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09730e+03 1.23032e+04 3.36026e+01 8.75007e+01 -9.11745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49763e+04 -1.51807e+04 -1.25810e+05 3.13437e+04 -9.44661e+04 Temperature Pressure (bar) Constr. rmsd 2.99818e+02 7.63605e+01 1.99354e-04 DD step 5825999 load imb.: force 23.3% Step Time Lambda 5826000 116520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09056e+03 1.21645e+04 5.70993e+01 8.31801e+01 -9.12465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47236e+04 -1.52872e+04 -1.25862e+05 3.18562e+04 -9.40058e+04 Temperature Pressure (bar) Constr. rmsd 3.04720e+02 -4.24773e+01 1.93642e-04 DD step 5826499 load imb.: force 19.3% Step Time Lambda 5826500 116530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06730e+03 1.22403e+04 2.85828e+01 7.98557e+01 -9.11909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47804e+04 -1.52656e+04 -1.25821e+05 3.22281e+04 -9.35928e+04 Temperature Pressure (bar) Constr. rmsd 3.08277e+02 1.02483e+01 2.07441e-04 DD step 5826999 load imb.: force 20.4% Step Time Lambda 5827000 116540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15953e+03 1.24239e+04 4.51684e+01 7.47306e+01 -9.15650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49141e+04 -1.54470e+04 -1.26223e+05 3.15802e+04 -9.46427e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 -2.33643e+01 2.04234e-04 DD step 5827499 load imb.: force 19.8% Step Time Lambda 5827500 116550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03394e+03 1.22412e+04 4.18776e+01 5.76042e+01 -9.12568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46355e+04 -1.52876e+04 -1.25805e+05 3.15818e+04 -9.42234e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 3.88169e+01 2.06047e-04 DD step 5827999 load imb.: force 18.1% Step Time Lambda 5828000 116560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11422e+03 1.23442e+04 3.12675e+01 7.70944e+01 -9.09433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51968e+04 -1.52555e+04 -1.25829e+05 3.14845e+04 -9.43444e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 -4.38860e+01 1.92534e-04 DD step 5828499 load imb.: force 19.7% Step Time Lambda 5828500 116570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06771e+03 1.24387e+04 2.09126e+01 6.25752e+01 -9.10146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48554e+04 -1.52615e+04 -1.25541e+05 3.08509e+04 -9.46905e+04 Temperature Pressure (bar) Constr. rmsd 2.95104e+02 5.05069e+01 1.95140e-04 DD step 5828999 load imb.: force 20.4% Step Time Lambda 5829000 116580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13944e+03 1.22240e+04 3.00037e+01 5.52311e+01 -9.14579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46343e+04 -1.52779e+04 -1.25921e+05 3.10394e+04 -9.48820e+04 Temperature Pressure (bar) Constr. rmsd 2.96907e+02 -3.99065e+01 1.95061e-04 DD step 5829499 load imb.: force 24.2% Step Time Lambda 5829500 116590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81893e+03 1.22604e+04 2.13778e+01 5.49993e+01 -9.11102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46379e+04 -1.51396e+04 -1.25732e+05 3.12153e+04 -9.45167e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 6.03110e+01 1.95810e-04 DD step 5829999 load imb.: force 19.6% Step Time Lambda 5830000 116600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05368e+03 1.21749e+04 2.35935e+01 5.35052e+01 -9.07712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46125e+04 -1.52429e+04 -1.25321e+05 3.14460e+04 -9.38749e+04 Temperature Pressure (bar) Constr. rmsd 3.00796e+02 -8.83756e+01 1.93626e-04 DD step 5830499 load imb.: force 17.8% Step Time Lambda 5830500 116610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21347e+03 1.21025e+04 3.44844e+01 6.95278e+01 -9.11858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48804e+04 -1.51569e+04 -1.25803e+05 3.12347e+04 -9.45685e+04 Temperature Pressure (bar) Constr. rmsd 2.98775e+02 -6.19297e+01 1.92894e-04 DD step 5830999 load imb.: force 17.6% Step Time Lambda 5831000 116620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27902e+03 1.21318e+04 2.20387e+01 4.68980e+01 -9.18871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40785e+04 -1.52087e+04 -1.25695e+05 3.13388e+04 -9.43558e+04 Temperature Pressure (bar) Constr. rmsd 2.99771e+02 1.51614e+01 1.97724e-04 DD step 5831499 load imb.: force 19.1% Step Time Lambda 5831500 116630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20514e+03 1.22109e+04 4.40509e+01 7.93625e+01 -9.15621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45806e+04 -1.53418e+04 -1.25945e+05 3.15972e+04 -9.43480e+04 Temperature Pressure (bar) Constr. rmsd 3.02242e+02 -3.32547e+01 2.04351e-04 DD step 5831999 load imb.: force 19.0% Step Time Lambda 5832000 116640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20257e+03 1.25027e+04 3.05566e+01 5.92922e+01 -9.10713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44372e+04 -1.52626e+04 -1.24976e+05 3.16432e+04 -9.33329e+04 Temperature Pressure (bar) Constr. rmsd 3.02682e+02 -2.63326e+01 1.99187e-04 DD step 5832499 load imb.: force 20.0% Step Time Lambda 5832500 116650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25325e+03 1.22264e+04 2.57091e+01 5.66735e+01 -9.15397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49943e+04 -1.52679e+04 -1.26240e+05 3.14980e+04 -9.47419e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 2.66434e+01 1.98419e-04 DD step 5832999 load imb.: force 21.9% Step Time Lambda 5833000 116660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03791e+03 1.22654e+04 2.67689e+01 6.53082e+01 -9.16637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51039e+04 -1.52783e+04 -1.26651e+05 3.13270e+04 -9.53235e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 7.10790e+01 2.01566e-04 DD step 5833499 load imb.: force 20.4% Step Time Lambda 5833500 116670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16243e+03 1.21738e+04 3.79933e+01 7.24441e+01 -9.10277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47377e+04 -1.52016e+04 -1.25520e+05 3.11586e+04 -9.43617e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 8.58172e+00 1.90200e-04 DD step 5833999 load imb.: force 19.5% Step Time Lambda 5834000 116680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03170e+03 1.21098e+04 4.69315e+01 5.64117e+01 -9.13633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44603e+04 -1.51257e+04 -1.25704e+05 3.12784e+04 -9.44260e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 -4.64059e+01 1.88143e-04 DD step 5834499 load imb.: force 21.7% Step Time Lambda 5834500 116690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15023e+03 1.23015e+04 4.00589e+01 6.07525e+01 -9.09222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47602e+04 -1.53036e+04 -1.25434e+05 3.13459e+04 -9.40876e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 -5.97128e+01 2.02482e-04 DD step 5834999 load imb.: force 20.4% Step Time Lambda 5835000 116700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11211e+03 1.22823e+04 5.08751e+01 5.44719e+01 -9.10475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50447e+04 -1.53060e+04 -1.25898e+05 3.16289e+04 -9.42696e+04 Temperature Pressure (bar) Constr. rmsd 3.02545e+02 -1.34957e+00 1.96122e-04 DD step 5835499 load imb.: force 17.6% Step Time Lambda 5835500 116710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08758e+03 1.22436e+04 3.38058e+01 4.86904e+01 -9.13773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51178e+04 -1.52791e+04 -1.26361e+05 3.16161e+04 -9.47446e+04 Temperature Pressure (bar) Constr. rmsd 3.02423e+02 3.83930e+01 2.05271e-04 DD step 5835999 load imb.: force 18.8% Step Time Lambda 5836000 116720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16804e+03 1.23611e+04 2.99088e+01 7.40053e+01 -9.19480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50637e+04 -1.52031e+04 -1.26582e+05 3.19425e+04 -9.46393e+04 Temperature Pressure (bar) Constr. rmsd 3.05546e+02 5.32956e+01 2.05915e-04 DD step 5836499 load imb.: force 19.6% Step Time Lambda 5836500 116730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03239e+03 1.21707e+04 2.80269e+01 5.19683e+01 -9.12211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44441e+04 -1.51160e+04 -1.25498e+05 3.12612e+04 -9.42370e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 -7.59480e+00 1.99910e-04 DD step 5836999 load imb.: force 20.6% Step Time Lambda 5837000 116740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09209e+03 1.23218e+04 3.92437e+01 6.57822e+01 -9.08991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50940e+04 -1.51652e+04 -1.25639e+05 3.11773e+04 -9.44621e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 4.62208e+01 1.88838e-04 DD step 5837499 load imb.: force 18.6% Step Time Lambda 5837500 116750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90206e+03 1.21670e+04 4.45714e+01 6.98799e+01 -9.14273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40027e+04 -1.50830e+04 -1.25330e+05 3.11410e+04 -9.41885e+04 Temperature Pressure (bar) Constr. rmsd 2.97879e+02 -5.57997e+01 1.92547e-04 DD step 5837999 load imb.: force 18.0% Step Time Lambda 5838000 116760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95133e+03 1.21417e+04 2.67398e+01 3.98152e+01 -9.15231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44133e+04 -1.51930e+04 -1.25970e+05 3.15297e+04 -9.44401e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 -1.74721e+01 2.04425e-04 DD step 5838499 load imb.: force 19.5% Step Time Lambda 5838500 116770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03696e+03 1.23259e+04 2.68175e+01 6.92118e+01 -9.10714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50139e+04 -1.54428e+04 -1.26069e+05 3.15647e+04 -9.45044e+04 Temperature Pressure (bar) Constr. rmsd 3.01932e+02 -3.33885e+01 1.93943e-04 DD step 5838999 load imb.: force 19.2% Step Time Lambda 5839000 116780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91689e+03 1.24365e+04 2.91886e+01 5.98694e+01 -9.10886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59939e+04 -1.53093e+04 -1.26949e+05 3.11754e+04 -9.57740e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 1.36704e+01 2.03083e-04 DD step 5839499 load imb.: force 18.4% Step Time Lambda 5839500 116790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33334e+03 1.20652e+04 2.37227e+01 6.94463e+01 -9.12878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45477e+04 -1.50951e+04 -1.25439e+05 3.11091e+04 -9.43298e+04 Temperature Pressure (bar) Constr. rmsd 2.97573e+02 1.07892e+02 2.02301e-04 DD step 5839999 load imb.: force 17.7% Step Time Lambda 5840000 116800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17410e+03 1.23146e+04 2.86803e+01 7.51357e+01 -9.11305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50176e+04 -1.52353e+04 -1.25791e+05 3.14482e+04 -9.43426e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 3.80621e+01 1.96814e-04 DD step 5840499 load imb.: force 16.2% Step Time Lambda 5840500 116810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06386e+03 1.21077e+04 3.14342e+01 7.55259e+01 -9.08880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43496e+04 -1.53151e+04 -1.25274e+05 3.15649e+04 -9.37092e+04 Temperature Pressure (bar) Constr. rmsd 3.01934e+02 1.88708e+01 1.97100e-04 DD step 5840999 load imb.: force 19.1% Step Time Lambda 5841000 116820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97761e+03 1.20048e+04 2.84145e+01 4.26221e+01 -9.12722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48191e+04 -1.51093e+04 -1.26147e+05 3.15301e+04 -9.46170e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 -1.07831e+02 1.85416e-04 DD step 5841499 load imb.: force 19.8% Step Time Lambda 5841500 116830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01990e+03 1.24587e+04 1.90109e+01 6.85069e+01 -9.13630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51471e+04 -1.53306e+04 -1.26275e+05 3.14348e+04 -9.48398e+04 Temperature Pressure (bar) Constr. rmsd 3.00689e+02 -5.97069e+01 2.01928e-04 DD step 5841999 load imb.: force 20.5% Step Time Lambda 5842000 116840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10645e+03 1.22404e+04 2.21808e+01 4.33341e+01 -9.10122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47967e+04 -1.51600e+04 -1.25556e+05 3.11828e+04 -9.43737e+04 Temperature Pressure (bar) Constr. rmsd 2.98278e+02 5.91712e+01 1.91029e-04 DD step 5842499 load imb.: force 19.7% Step Time Lambda 5842500 116850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18466e+03 1.21837e+04 4.27058e+01 6.10713e+01 -9.19098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41941e+04 -1.53240e+04 -1.25956e+05 3.11118e+04 -9.48438e+04 Temperature Pressure (bar) Constr. rmsd 2.97599e+02 -1.14793e+02 1.94542e-04 DD step 5842999 load imb.: force 19.0% Step Time Lambda 5843000 116860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22798e+03 1.22563e+04 1.76502e+01 6.68579e+01 -9.12301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49603e+04 -1.53222e+04 -1.25944e+05 3.17458e+04 -9.41981e+04 Temperature Pressure (bar) Constr. rmsd 3.03664e+02 5.33472e+01 1.95509e-04 DD step 5843499 load imb.: force 16.9% Step Time Lambda 5843500 116870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01454e+03 1.23230e+04 2.39602e+01 4.52288e+01 -9.15454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43872e+04 -1.52562e+04 -1.25782e+05 3.14316e+04 -9.43504e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 3.25308e+00 1.95118e-04 DD step 5843999 load imb.: force 22.1% Step Time Lambda 5844000 116880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34323e+03 1.23024e+04 3.16534e+01 5.92201e+01 -9.11129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55873e+04 -1.53967e+04 -1.26360e+05 3.14547e+04 -9.49057e+04 Temperature Pressure (bar) Constr. rmsd 3.00880e+02 1.00970e+02 1.96983e-04 DD step 5844499 load imb.: force 18.4% Step Time Lambda 5844500 116890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96284e+03 1.21964e+04 4.11992e+01 5.86612e+01 -9.14138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45409e+04 -1.52497e+04 -1.25945e+05 3.14764e+04 -9.44689e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 -8.37635e+01 1.95689e-04 DD step 5844999 load imb.: force 18.0% Step Time Lambda 5845000 116900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27615e+03 1.21102e+04 3.43238e+01 5.87529e+01 -9.13189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41815e+04 -1.53974e+04 -1.25418e+05 3.16334e+04 -9.37850e+04 Temperature Pressure (bar) Constr. rmsd 3.02589e+02 -3.00963e+01 2.01495e-04 DD step 5845499 load imb.: force 17.1% Step Time Lambda 5845500 116910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11955e+03 1.20361e+04 5.16393e+01 4.81511e+01 -9.13973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45241e+04 -1.52850e+04 -1.25951e+05 3.13165e+04 -9.46345e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 2.09923e+01 1.93474e-04 DD step 5845999 load imb.: force 17.7% Step Time Lambda 5846000 116920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05297e+03 1.20288e+04 3.44560e+01 7.42061e+01 -9.15268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43586e+04 -1.51617e+04 -1.25857e+05 3.14586e+04 -9.43981e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 4.53928e+01 2.00951e-04 DD step 5846499 load imb.: force 18.3% Step Time Lambda 5846500 116930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13379e+03 1.23363e+04 3.72149e+01 5.69907e+01 -9.15531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46090e+04 -1.53041e+04 -1.25902e+05 3.13949e+04 -9.45070e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 -6.11735e+01 1.92695e-04 DD step 5846999 load imb.: force 20.8% Step Time Lambda 5847000 116940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98758e+03 1.23118e+04 2.95658e+01 7.36160e+01 -9.09406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52298e+04 -1.52354e+04 -1.26003e+05 3.14323e+04 -9.45709e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 -4.87517e+01 1.92632e-04 DD step 5847499 load imb.: force 21.3% Step Time Lambda 5847500 116950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97760e+03 1.23209e+04 2.84327e+01 4.94161e+01 -9.14071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48565e+04 -1.52546e+04 -1.26142e+05 3.11614e+04 -9.49806e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 -1.65040e+01 1.86659e-04 DD step 5847999 load imb.: force 18.5% Step Time Lambda 5848000 116960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01750e+03 1.20629e+04 2.52833e+01 6.08721e+01 -9.16518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41907e+04 -1.50623e+04 -1.25738e+05 3.12463e+04 -9.44918e+04 Temperature Pressure (bar) Constr. rmsd 2.98886e+02 -2.09344e+01 2.08331e-04 DD step 5848499 load imb.: force 18.7% Step Time Lambda 5848500 116970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99689e+03 1.22663e+04 3.96628e+01 6.21420e+01 -9.10360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48704e+04 -1.52073e+04 -1.25749e+05 3.16717e+04 -9.40769e+04 Temperature Pressure (bar) Constr. rmsd 3.02956e+02 -1.50017e+01 2.15629e-04 DD step 5848999 load imb.: force 16.4% Step Time Lambda 5849000 116980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00058e+03 1.23161e+04 3.38651e+01 5.03168e+01 -9.17738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46296e+04 -1.52500e+04 -1.26253e+05 3.14287e+04 -9.48238e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 -8.98624e+01 1.97073e-04 DD step 5849499 load imb.: force 20.4% Step Time Lambda 5849500 116990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07428e+03 1.20435e+04 4.93248e+01 5.24284e+01 -9.11084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48405e+04 -1.51072e+04 -1.25837e+05 3.12126e+04 -9.46239e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 -2.93486e+01 1.80027e-04 DD step 5849999 load imb.: force 19.1% Step Time Lambda 5850000 117000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00460e+03 1.23671e+04 3.84803e+01 5.87272e+01 -9.10603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49463e+04 -1.53558e+04 -1.25893e+05 3.17804e+04 -9.41130e+04 Temperature Pressure (bar) Constr. rmsd 3.03995e+02 4.85343e+01 2.08467e-04 DD step 5850499 load imb.: force 17.7% Step Time Lambda 5850500 117010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97308e+03 1.18989e+04 2.80003e+01 4.27324e+01 -9.06488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43381e+04 -1.50827e+04 -1.25127e+05 3.14111e+04 -9.37158e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 1.35377e+02 1.98542e-04 DD step 5850999 load imb.: force 16.0% Step Time Lambda 5851000 117020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14785e+03 1.24154e+04 3.51164e+01 7.10688e+01 -9.13291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52102e+04 -1.52994e+04 -1.26169e+05 3.11812e+04 -9.49880e+04 Temperature Pressure (bar) Constr. rmsd 2.98263e+02 6.96792e+01 1.92775e-04 DD step 5851499 load imb.: force 19.6% Step Time Lambda 5851500 117030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14537e+03 1.21062e+04 3.86647e+01 5.95925e+01 -9.09423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44607e+04 -1.51078e+04 -1.25161e+05 3.14252e+04 -9.37358e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 2.91218e+00 2.03264e-04 DD step 5851999 load imb.: force 18.7% Step Time Lambda 5852000 117040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03899e+03 1.22049e+04 3.05675e+01 8.37002e+01 -9.14521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43017e+04 -1.52706e+04 -1.25666e+05 3.13844e+04 -9.42818e+04 Temperature Pressure (bar) Constr. rmsd 3.00207e+02 -5.45081e+01 1.97954e-04 DD step 5852499 load imb.: force 18.3% Step Time Lambda 5852500 117050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20306e+03 1.21390e+04 3.63927e+01 6.61556e+01 -9.09736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47552e+04 -1.53314e+04 -1.25616e+05 3.18624e+04 -9.37532e+04 Temperature Pressure (bar) Constr. rmsd 3.04780e+02 -3.74917e+01 1.95792e-04 DD step 5852999 load imb.: force 21.1% Step Time Lambda 5853000 117060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94968e+03 1.22669e+04 3.91976e+01 1.01090e+02 -9.11099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47305e+04 -1.52085e+04 -1.25692e+05 3.17113e+04 -9.39808e+04 Temperature Pressure (bar) Constr. rmsd 3.03334e+02 -9.76313e+01 1.99051e-04 DD step 5853499 load imb.: force 18.9% Step Time Lambda 5853500 117070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03781e+03 1.22457e+04 3.51225e+01 8.17429e+01 -9.13009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49688e+04 -1.52503e+04 -1.26120e+05 3.14647e+04 -9.46549e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 -1.19010e+01 1.97768e-04 DD step 5853999 load imb.: force 19.8% Step Time Lambda 5854000 117080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07521e+03 1.23500e+04 2.78676e+01 6.62144e+01 -9.09478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48083e+04 -1.52430e+04 -1.25480e+05 3.16436e+04 -9.38362e+04 Temperature Pressure (bar) Constr. rmsd 3.02686e+02 7.73076e+00 1.85968e-04 DD step 5854499 load imb.: force 19.0% Step Time Lambda 5854500 117090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98921e+03 1.21905e+04 3.88547e+01 7.17304e+01 -9.12386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43672e+04 -1.51551e+04 -1.25471e+05 3.14865e+04 -9.39842e+04 Temperature Pressure (bar) Constr. rmsd 3.01184e+02 -1.96116e+01 2.05201e-04 DD step 5854999 load imb.: force 18.5% Step Time Lambda 5855000 117100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07258e+03 1.25490e+04 3.30503e+01 5.55837e+01 -9.09075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46119e+04 -1.52511e+04 -1.25060e+05 3.15073e+04 -9.35529e+04 Temperature Pressure (bar) Constr. rmsd 3.01383e+02 3.99542e+01 1.97575e-04 DD step 5855499 load imb.: force 19.2% Step Time Lambda 5855500 117110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10600e+03 1.20531e+04 4.12987e+01 7.19352e+01 -9.09273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41486e+04 -1.51748e+04 -1.24978e+05 3.11342e+04 -9.38441e+04 Temperature Pressure (bar) Constr. rmsd 2.97814e+02 -4.68931e+01 1.84400e-04 DD step 5855999 load imb.: force 18.8% Step Time Lambda 5856000 117120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07390e+03 1.23628e+04 3.19517e+01 5.95017e+01 -9.12965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48661e+04 -1.51827e+04 -1.25817e+05 3.14747e+04 -9.43424e+04 Temperature Pressure (bar) Constr. rmsd 3.01071e+02 -5.60905e+01 1.82433e-04 DD step 5856499 load imb.: force 17.7% Step Time Lambda 5856500 117130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14206e+03 1.24632e+04 4.30950e+01 6.58365e+01 -9.15803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49361e+04 -1.53041e+04 -1.26106e+05 3.12778e+04 -9.48286e+04 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 -1.71246e+02 1.99419e-04 DD step 5856999 load imb.: force 18.7% Step Time Lambda 5857000 117140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03629e+03 1.22351e+04 2.62596e+01 4.67980e+01 -9.12999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44659e+04 -1.52215e+04 -1.25643e+05 3.12590e+04 -9.43837e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 -6.37891e+01 1.91796e-04 DD step 5857499 load imb.: force 19.2% Step Time Lambda 5857500 117150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01624e+03 1.24267e+04 2.84377e+01 5.54969e+01 -9.10638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51005e+04 -1.52200e+04 -1.25857e+05 3.14148e+04 -9.44427e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 -1.10122e+02 1.84814e-04 DD step 5857999 load imb.: force 15.5% Step Time Lambda 5858000 117160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89190e+03 1.20748e+04 3.34566e+01 5.90989e+01 -9.18511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38318e+04 -1.51086e+04 -1.25732e+05 3.11212e+04 -9.46110e+04 Temperature Pressure (bar) Constr. rmsd 2.97689e+02 8.05683e+01 1.95610e-04 DD step 5858499 load imb.: force 18.9% Step Time Lambda 5858500 117170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06901e+03 1.20801e+04 2.77438e+01 5.36499e+01 -9.15706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42107e+04 -1.51797e+04 -1.25731e+05 3.13729e+04 -9.43576e+04 Temperature Pressure (bar) Constr. rmsd 3.00097e+02 -7.99260e+01 1.91206e-04 Writing checkpoint, step 5858585 at Thu Nov 27 18:47:35 2014 DD step 5858999 load imb.: force 20.5% Step Time Lambda 5859000 117180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86041e+03 1.20868e+04 2.09376e+01 5.18425e+01 -9.09582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42587e+04 -1.51637e+04 -1.25361e+05 3.12646e+04 -9.40959e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 -4.77587e+01 2.00341e-04 DD step 5859499 load imb.: force 17.6% Step Time Lambda 5859500 117190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08777e+03 1.24054e+04 4.75734e+01 6.35869e+01 -9.16239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52429e+04 -1.53516e+04 -1.26614e+05 3.16950e+04 -9.49190e+04 Temperature Pressure (bar) Constr. rmsd 3.03178e+02 1.18606e+00 2.00489e-04 DD step 5859999 load imb.: force 20.1% Step Time Lambda 5860000 117200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05034e+03 1.24714e+04 3.59314e+01 5.53876e+01 -9.16239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49653e+04 -1.52599e+04 -1.26236e+05 3.11678e+04 -9.50683e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 -8.55070e+01 1.91217e-04 DD step 5860499 load imb.: force 18.6% Step Time Lambda 5860500 117210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02246e+03 1.23744e+04 3.98285e+01 5.24724e+01 -9.17031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53139e+04 -1.53054e+04 -1.26833e+05 3.07113e+04 -9.61220e+04 Temperature Pressure (bar) Constr. rmsd 2.93769e+02 -8.11730e+01 1.82238e-04 DD step 5860999 load imb.: force 18.2% Step Time Lambda 5861000 117220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98567e+03 1.24371e+04 3.29622e+01 4.74204e+01 -9.09910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50059e+04 -1.53402e+04 -1.25834e+05 3.13142e+04 -9.45197e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 -1.13795e+00 2.10969e-04 DD step 5861499 load imb.: force 18.4% Step Time Lambda 5861500 117230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23189e+03 1.24069e+04 3.66732e+01 9.99877e+01 -9.14096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49153e+04 -1.53662e+04 -1.25916e+05 3.19237e+04 -9.39920e+04 Temperature Pressure (bar) Constr. rmsd 3.05366e+02 2.42504e+01 1.98076e-04 DD step 5861999 load imb.: force 20.3% Step Time Lambda 5862000 117240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02190e+03 1.21270e+04 2.51267e+01 5.71660e+01 -9.10655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43394e+04 -1.52139e+04 -1.25388e+05 3.20472e+04 -9.33405e+04 Temperature Pressure (bar) Constr. rmsd 3.06547e+02 9.17379e+01 1.99833e-04 DD step 5862499 load imb.: force 18.3% Step Time Lambda 5862500 117250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11753e+03 1.22832e+04 1.99243e+01 6.87612e+01 -9.17227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51211e+04 -1.52137e+04 -1.26568e+05 3.17053e+04 -9.48628e+04 Temperature Pressure (bar) Constr. rmsd 3.03277e+02 5.48901e+01 2.01252e-04 DD step 5862999 load imb.: force 19.9% Step Time Lambda 5863000 117260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14201e+03 1.20252e+04 2.78358e+01 5.90478e+01 -9.10040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41066e+04 -1.51224e+04 -1.24979e+05 3.21812e+04 -9.27977e+04 Temperature Pressure (bar) Constr. rmsd 3.07828e+02 8.19637e+00 1.86496e-04 DD step 5863499 load imb.: force 19.7% Step Time Lambda 5863500 117270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13978e+03 1.22796e+04 1.90950e+01 4.89602e+01 -9.14815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52306e+04 -1.53109e+04 -1.26536e+05 3.14877e+04 -9.50479e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 -8.98910e+01 2.05685e-04 DD step 5863999 load imb.: force 16.5% Step Time Lambda 5864000 117280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15868e+03 1.23077e+04 4.15071e+01 6.25522e+01 -9.02253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49815e+04 -1.52865e+04 -1.24923e+05 3.09703e+04 -9.39525e+04 Temperature Pressure (bar) Constr. rmsd 2.96246e+02 -2.31592e+01 1.89962e-04 DD step 5864499 load imb.: force 17.9% Step Time Lambda 5864500 117290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18623e+03 1.21890e+04 3.76671e+01 4.59850e+01 -9.17412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41782e+04 -1.52727e+04 -1.25733e+05 3.11785e+04 -9.45546e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 -4.92872e+01 1.88988e-04 DD step 5864999 load imb.: force 20.0% Step Time Lambda 5865000 117300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01572e+03 1.23950e+04 3.41658e+01 4.63520e+01 -9.08389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45169e+04 -1.53767e+04 -1.25241e+05 3.11542e+04 -9.40871e+04 Temperature Pressure (bar) Constr. rmsd 2.98005e+02 -3.01820e+01 1.80321e-04 DD step 5865499 load imb.: force 15.8% Step Time Lambda 5865500 117310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11483e+03 1.23214e+04 4.00002e+01 6.46786e+01 -9.10474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50951e+04 -1.53222e+04 -1.25924e+05 3.15841e+04 -9.43396e+04 Temperature Pressure (bar) Constr. rmsd 3.02118e+02 1.98802e+01 1.91614e-04 DD step 5865999 load imb.: force 18.8% Step Time Lambda 5866000 117320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10309e+03 1.20976e+04 3.24368e+01 4.21266e+01 -9.15633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43899e+04 -1.50280e+04 -1.25706e+05 3.14743e+04 -9.42316e+04 Temperature Pressure (bar) Constr. rmsd 3.01067e+02 4.72890e+01 1.88279e-04 DD step 5866499 load imb.: force 20.0% Step Time Lambda 5866500 117330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18797e+03 1.23047e+04 3.41455e+01 5.54795e+01 -9.12232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50908e+04 -1.52815e+04 -1.26013e+05 3.16137e+04 -9.43995e+04 Temperature Pressure (bar) Constr. rmsd 3.02401e+02 1.59023e+02 1.95881e-04 DD step 5866999 load imb.: force 19.3% Step Time Lambda 5867000 117340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11620e+03 1.23013e+04 3.51952e+01 6.66863e+01 -9.16259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49357e+04 -1.52471e+04 -1.26289e+05 3.14070e+04 -9.48823e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 5.25004e+01 2.01071e-04 DD step 5867499 load imb.: force 19.2% Step Time Lambda 5867500 117350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20868e+03 1.23746e+04 2.59948e+01 3.87104e+01 -9.12410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47769e+04 -1.53907e+04 -1.25761e+05 3.16206e+04 -9.41400e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 -1.35826e+01 1.94199e-04 DD step 5867999 load imb.: force 19.5% Step Time Lambda 5868000 117360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13618e+03 1.24473e+04 3.36446e+01 6.69627e+01 -9.11686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43989e+04 -1.52167e+04 -1.25100e+05 3.18224e+04 -9.32777e+04 Temperature Pressure (bar) Constr. rmsd 3.04397e+02 -9.88474e+01 2.03759e-04 DD step 5868499 load imb.: force 19.7% Step Time Lambda 5868500 117370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06983e+03 1.23268e+04 4.60112e+01 4.91856e+01 -9.11737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49358e+04 -1.53204e+04 -1.25938e+05 3.10079e+04 -9.49301e+04 Temperature Pressure (bar) Constr. rmsd 2.96606e+02 8.52711e+00 2.00861e-04 DD step 5868999 load imb.: force 19.3% Step Time Lambda 5869000 117380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05574e+03 1.24174e+04 3.45665e+01 6.16590e+01 -9.08917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51773e+04 -1.52586e+04 -1.25758e+05 3.13290e+04 -9.44292e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 -1.48945e+01 1.88544e-04 DD step 5869499 load imb.: force 22.7% Step Time Lambda 5869500 117390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17566e+03 1.22734e+04 3.39446e+01 5.61055e+01 -9.08199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50243e+04 -1.53279e+04 -1.25633e+05 3.12449e+04 -9.43881e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 8.55028e+01 2.00712e-04 DD step 5869999 load imb.: force 18.4% Step Time Lambda 5870000 117400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83339e+03 1.23531e+04 4.01545e+01 7.29767e+01 -9.11469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46153e+04 -1.52651e+04 -1.25728e+05 3.16196e+04 -9.41081e+04 Temperature Pressure (bar) Constr. rmsd 3.02457e+02 -9.71507e-01 2.01977e-04 DD step 5870499 load imb.: force 19.6% Step Time Lambda 5870500 117410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12391e+03 1.22196e+04 3.35053e+01 7.44521e+01 -9.10524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50695e+04 -1.52488e+04 -1.25919e+05 3.08912e+04 -9.50280e+04 Temperature Pressure (bar) Constr. rmsd 2.95489e+02 -3.12413e+01 1.84233e-04 DD step 5870999 load imb.: force 19.0% Step Time Lambda 5871000 117420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04418e+03 1.23466e+04 3.16384e+01 8.17070e+01 -9.14016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46619e+04 -1.52999e+04 -1.25859e+05 3.12013e+04 -9.46580e+04 Temperature Pressure (bar) Constr. rmsd 2.98456e+02 -8.40699e+01 1.90603e-04 DD step 5871499 load imb.: force 18.5% Step Time Lambda 5871500 117430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80158e+03 1.22976e+04 3.07460e+01 6.17216e+01 -9.11149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44072e+04 -1.50198e+04 -1.25350e+05 3.11531e+04 -9.41972e+04 Temperature Pressure (bar) Constr. rmsd 2.97995e+02 -9.22093e+01 1.96585e-04 DD step 5871999 load imb.: force 19.4% Step Time Lambda 5872000 117440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01757e+03 1.22600e+04 3.64016e+01 4.90907e+01 -9.18654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49094e+04 -1.52895e+04 -1.26701e+05 3.14911e+04 -9.52101e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 1.00196e+02 2.02972e-04 DD step 5872499 load imb.: force 19.8% Step Time Lambda 5872500 117450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94293e+03 1.20951e+04 4.40326e+01 4.66878e+01 -9.09476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48555e+04 -1.51427e+04 -1.25817e+05 3.10226e+04 -9.47944e+04 Temperature Pressure (bar) Constr. rmsd 2.96746e+02 1.01677e+02 1.89728e-04 DD step 5872999 load imb.: force 21.7% Step Time Lambda 5873000 117460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93985e+03 1.22819e+04 3.66200e+01 6.92328e+01 -9.08477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47888e+04 -1.52455e+04 -1.25554e+05 3.11849e+04 -9.43694e+04 Temperature Pressure (bar) Constr. rmsd 2.98298e+02 -1.54702e+01 1.89441e-04 DD step 5873499 load imb.: force 18.0% Step Time Lambda 5873500 117470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96631e+03 1.22416e+04 2.55891e+01 5.84081e+01 -9.13684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45073e+04 -1.52106e+04 -1.25794e+05 3.17590e+04 -9.40353e+04 Temperature Pressure (bar) Constr. rmsd 3.03790e+02 -7.08280e+01 2.09950e-04 DD step 5873999 load imb.: force 19.8% Step Time Lambda 5874000 117480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07730e+03 1.22474e+04 3.73578e+01 8.36863e+01 -9.11427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46146e+04 -1.52817e+04 -1.25593e+05 3.15952e+04 -9.39982e+04 Temperature Pressure (bar) Constr. rmsd 3.02223e+02 2.99988e+01 2.09194e-04 DD step 5874499 load imb.: force 21.8% Step Time Lambda 5874500 117490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13283e+03 1.22141e+04 4.16992e+01 6.64106e+01 -9.09419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44522e+04 -1.53283e+04 -1.25267e+05 3.18731e+04 -9.33943e+04 Temperature Pressure (bar) Constr. rmsd 3.04882e+02 1.23593e+02 1.91318e-04 DD step 5874999 load imb.: force 18.4% Step Time Lambda 5875000 117500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91922e+03 1.21227e+04 2.19968e+01 5.33826e+01 -9.10179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42063e+04 -1.51937e+04 -1.25301e+05 3.11998e+04 -9.41009e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 -3.13503e+01 1.97840e-04 DD step 5875499 load imb.: force 23.0% Step Time Lambda 5875500 117510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05613e+03 1.21961e+04 3.44328e+01 7.51949e+01 -9.11994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53585e+04 -1.52467e+04 -1.26443e+05 3.12895e+04 -9.51533e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 1.40882e+02 2.08373e-04 DD step 5875999 load imb.: force 21.8% Step Time Lambda 5876000 117520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06221e+03 1.23614e+04 2.68010e+01 8.51122e+01 -9.13856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48325e+04 -1.52514e+04 -1.25934e+05 3.10817e+04 -9.48523e+04 Temperature Pressure (bar) Constr. rmsd 2.97312e+02 -6.42658e+01 1.80321e-04 DD step 5876499 load imb.: force 19.8% Step Time Lambda 5876500 117530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42761e+03 1.21054e+04 1.34337e+01 6.52712e+01 -9.15394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43290e+04 -1.52173e+04 -1.25474e+05 3.14924e+04 -9.39815e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 -8.48337e+01 1.92821e-04 DD step 5876999 load imb.: force 18.6% Step Time Lambda 5877000 117540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11810e+03 1.23315e+04 2.43069e+01 7.65192e+01 -9.10179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49259e+04 -1.53225e+04 -1.25716e+05 3.17506e+04 -9.39652e+04 Temperature Pressure (bar) Constr. rmsd 3.03710e+02 5.11721e+00 2.12567e-04 DD step 5877499 load imb.: force 18.1% Step Time Lambda 5877500 117550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07092e+03 1.22264e+04 3.14968e+01 7.03047e+01 -9.15241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48136e+04 -1.52472e+04 -1.26186e+05 3.16020e+04 -9.45837e+04 Temperature Pressure (bar) Constr. rmsd 3.02289e+02 -4.04050e+01 1.91001e-04 DD step 5877999 load imb.: force 18.9% Step Time Lambda 5878000 117560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14673e+03 1.21384e+04 2.60452e+01 4.49098e+01 -9.12372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45748e+04 -1.52152e+04 -1.25671e+05 3.12075e+04 -9.44636e+04 Temperature Pressure (bar) Constr. rmsd 2.98515e+02 5.60681e+01 1.96012e-04 DD step 5878499 load imb.: force 22.7% Step Time Lambda 5878500 117570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94117e+03 1.23856e+04 2.64013e+01 6.51472e+01 -9.11976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49211e+04 -1.53612e+04 -1.26062e+05 3.09930e+04 -9.50686e+04 Temperature Pressure (bar) Constr. rmsd 2.96463e+02 -3.34163e+01 1.99298e-04 DD step 5878999 load imb.: force 21.3% Step Time Lambda 5879000 117580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05147e+03 1.26492e+04 2.23453e+01 6.14753e+01 -9.15417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50478e+04 -1.53897e+04 -1.26195e+05 3.16400e+04 -9.45548e+04 Temperature Pressure (bar) Constr. rmsd 3.02652e+02 -3.46183e+01 1.98328e-04 DD step 5879499 load imb.: force 21.9% Step Time Lambda 5879500 117590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10316e+03 1.22083e+04 1.63960e+01 6.55042e+01 -9.07636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43786e+04 -1.53143e+04 -1.25063e+05 3.14442e+04 -9.36190e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 6.14610e+01 1.88902e-04 DD step 5879999 load imb.: force 17.4% Step Time Lambda 5880000 117600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97851e+03 1.22343e+04 3.62820e+01 6.68315e+01 -9.12894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44602e+04 -1.51263e+04 -1.25560e+05 3.08171e+04 -9.47429e+04 Temperature Pressure (bar) Constr. rmsd 2.94781e+02 6.73585e+01 1.97581e-04 DD step 5880499 load imb.: force 21.7% Step Time Lambda 5880500 117610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30495e+03 1.21762e+04 3.36832e+01 6.40092e+01 -9.14714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46573e+04 -1.53998e+04 -1.25950e+05 3.11073e+04 -9.48423e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 -1.78120e+01 1.88872e-04 DD step 5880999 load imb.: force 22.4% Step Time Lambda 5881000 117620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88416e+03 1.23404e+04 4.86139e+01 5.14033e+01 -9.09395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48684e+04 -1.53084e+04 -1.25792e+05 3.16010e+04 -9.41907e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 2.94269e+01 2.06596e-04 DD step 5881499 load imb.: force 20.4% Step Time Lambda 5881500 117630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08539e+03 1.22776e+04 3.99762e+01 7.59542e+01 -9.11011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53758e+04 -1.54129e+04 -1.26411e+05 3.12143e+04 -9.51965e+04 Temperature Pressure (bar) Constr. rmsd 2.98580e+02 2.71973e+01 1.92790e-04 DD step 5881999 load imb.: force 18.1% Step Time Lambda 5882000 117640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14643e+03 1.21599e+04 5.31091e+01 5.00193e+01 -9.10614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48575e+04 -1.52792e+04 -1.25789e+05 3.10484e+04 -9.47402e+04 Temperature Pressure (bar) Constr. rmsd 2.96993e+02 3.98252e+01 1.95521e-04 DD step 5882499 load imb.: force 17.3% Step Time Lambda 5882500 117650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14813e+03 1.21855e+04 3.30372e+01 7.91873e+01 -9.05728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47534e+04 -1.53269e+04 -1.25207e+05 3.11318e+04 -9.40755e+04 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 -8.37731e+01 2.04181e-04 DD step 5882999 load imb.: force 20.1% Step Time Lambda 5883000 117660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26929e+03 1.23376e+04 3.88097e+01 7.68664e+01 -9.13441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50113e+04 -1.54256e+04 -1.26058e+05 3.15097e+04 -9.45487e+04 Temperature Pressure (bar) Constr. rmsd 3.01406e+02 -2.02326e+01 1.97742e-04 DD step 5883499 load imb.: force 19.6% Step Time Lambda 5883500 117670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16702e+03 1.22077e+04 3.69564e+01 4.33016e+01 -9.08171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51190e+04 -1.52491e+04 -1.25730e+05 3.11977e+04 -9.45325e+04 Temperature Pressure (bar) Constr. rmsd 2.98421e+02 8.03907e+01 2.00684e-04 DD step 5883999 load imb.: force 21.5% Step Time Lambda 5884000 117680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08376e+03 1.20750e+04 4.91518e+01 5.22859e+01 -9.09727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46223e+04 -1.51665e+04 -1.25501e+05 3.10174e+04 -9.44839e+04 Temperature Pressure (bar) Constr. rmsd 2.96696e+02 8.30992e+01 1.96841e-04 DD step 5884499 load imb.: force 17.1% Step Time Lambda 5884500 117690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92154e+03 1.23966e+04 1.78201e+01 4.83000e+01 -9.12439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48422e+04 -1.53436e+04 -1.26045e+05 3.13683e+04 -9.46771e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 -4.84703e+01 1.97059e-04 DD step 5884999 load imb.: force 19.9% Step Time Lambda 5885000 117700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14184e+03 1.21378e+04 4.00755e+01 5.42175e+01 -9.07183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47965e+04 -1.51358e+04 -1.25277e+05 3.12565e+04 -9.40202e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 3.16087e+01 1.95294e-04 DD step 5885499 load imb.: force 23.1% Step Time Lambda 5885500 117710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94784e+03 1.22621e+04 2.98840e+01 6.00463e+01 -9.03678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51302e+04 -1.52016e+04 -1.25400e+05 3.13467e+04 -9.40532e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 -2.40822e+01 1.94806e-04 DD step 5885999 load imb.: force 19.0% Step Time Lambda 5886000 117720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95322e+03 1.23432e+04 2.06483e+01 7.90664e+01 -9.09700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49149e+04 -1.52621e+04 -1.25751e+05 3.13389e+04 -9.44120e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 -3.90917e+01 2.04121e-04 DD step 5886499 load imb.: force 18.7% Step Time Lambda 5886500 117730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06073e+03 1.21503e+04 3.16028e+01 6.06637e+01 -9.06006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45890e+04 -1.51344e+04 -1.25021e+05 3.12414e+04 -9.37794e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 4.56250e+01 1.96771e-04 DD step 5886999 load imb.: force 19.3% Step Time Lambda 5887000 117740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05594e+03 1.21243e+04 1.67603e+01 7.24773e+01 -9.07540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48346e+04 -1.53207e+04 -1.25640e+05 3.15201e+04 -9.41196e+04 Temperature Pressure (bar) Constr. rmsd 3.01505e+02 4.43071e+01 1.85676e-04 DD step 5887499 load imb.: force 18.1% Step Time Lambda 5887500 117750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99079e+03 1.21674e+04 3.37122e+01 6.18380e+01 -9.11076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50041e+04 -1.52948e+04 -1.26153e+05 3.16168e+04 -9.45360e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 -6.80708e+01 1.88902e-04 DD step 5887999 load imb.: force 18.2% Step Time Lambda 5888000 117760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88962e+03 1.22326e+04 2.41035e+01 5.44553e+01 -9.12173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53338e+04 -1.52864e+04 -1.26637e+05 3.15807e+04 -9.50560e+04 Temperature Pressure (bar) Constr. rmsd 3.02084e+02 6.92079e+01 2.02702e-04 DD step 5888499 load imb.: force 19.4% Step Time Lambda 5888500 117770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94068e+03 1.21203e+04 3.39993e+01 5.30130e+01 -9.12632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48617e+04 -1.52303e+04 -1.26207e+05 3.16479e+04 -9.45594e+04 Temperature Pressure (bar) Constr. rmsd 3.02728e+02 -6.33442e+01 2.02956e-04 DD step 5888999 load imb.: force 23.3% Step Time Lambda 5889000 117780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97710e+03 1.22492e+04 3.85329e+01 4.62058e+01 -9.11712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45042e+04 -1.52550e+04 -1.25619e+05 3.13562e+04 -9.42632e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 -1.42318e+01 1.92226e-04 DD step 5889499 load imb.: force 20.8% Step Time Lambda 5889500 117790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06964e+03 1.23749e+04 3.19624e+01 6.82321e+01 -9.11609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55117e+04 -1.53201e+04 -1.26448e+05 3.16020e+04 -9.48459e+04 Temperature Pressure (bar) Constr. rmsd 3.02288e+02 3.00706e+01 1.98355e-04 DD step 5889999 load imb.: force 23.1% Step Time Lambda 5890000 117800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06328e+03 1.22423e+04 3.04865e+01 7.14665e+01 -9.12812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55173e+04 -1.51895e+04 -1.26581e+05 3.15828e+04 -9.49977e+04 Temperature Pressure (bar) Constr. rmsd 3.02105e+02 6.36653e+01 1.88474e-04 DD step 5890499 load imb.: force 18.8% Step Time Lambda 5890500 117810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08917e+03 1.22821e+04 3.54929e+01 8.14226e+01 -9.06089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46632e+04 -1.53752e+04 -1.25159e+05 3.08592e+04 -9.43000e+04 Temperature Pressure (bar) Constr. rmsd 2.95183e+02 -5.90288e+01 1.91832e-04 DD step 5890999 load imb.: force 19.3% Step Time Lambda 5891000 117820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23276e+03 1.24715e+04 2.39747e+01 7.88441e+01 -9.12893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49253e+04 -1.54007e+04 -1.25808e+05 3.16679e+04 -9.41404e+04 Temperature Pressure (bar) Constr. rmsd 3.02919e+02 -8.65392e+00 1.96491e-04 DD step 5891499 load imb.: force 23.6% Step Time Lambda 5891500 117830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17205e+03 1.22414e+04 2.98496e+01 5.81851e+01 -9.12083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45277e+04 -1.53192e+04 -1.25554e+05 3.16191e+04 -9.39346e+04 Temperature Pressure (bar) Constr. rmsd 3.02452e+02 1.42631e+01 2.04964e-04 DD step 5891999 load imb.: force 24.2% Step Time Lambda 5892000 117840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88289e+03 1.23385e+04 5.10920e+01 6.72484e+01 -9.11376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49550e+04 -1.51773e+04 -1.25930e+05 3.08380e+04 -9.50920e+04 Temperature Pressure (bar) Constr. rmsd 2.94981e+02 1.84707e+00 2.06834e-04 DD step 5892499 load imb.: force 17.8% Step Time Lambda 5892500 117850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01942e+03 1.21725e+04 2.80101e+01 7.05392e+01 -9.07814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50133e+04 -1.52600e+04 -1.25764e+05 3.09619e+04 -9.48025e+04 Temperature Pressure (bar) Constr. rmsd 2.96165e+02 4.81708e+01 1.81461e-04 DD step 5892999 load imb.: force 16.6% Step Time Lambda 5893000 117860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04518e+03 1.24403e+04 3.45237e+01 9.70455e+01 -9.15316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47793e+04 -1.53507e+04 -1.26044e+05 3.18076e+04 -9.42369e+04 Temperature Pressure (bar) Constr. rmsd 3.04255e+02 1.63888e+01 2.03249e-04 DD step 5893499 load imb.: force 19.1% Step Time Lambda 5893500 117870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26370e+03 1.22413e+04 3.89396e+01 6.66044e+01 -9.12940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51574e+04 -1.52767e+04 -1.26118e+05 3.10954e+04 -9.50222e+04 Temperature Pressure (bar) Constr. rmsd 2.97442e+02 7.16599e+01 2.07319e-04 DD step 5893999 load imb.: force 18.0% Step Time Lambda 5894000 117880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96328e+03 1.22979e+04 3.37438e+01 6.23350e+01 -9.08095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46252e+04 -1.52875e+04 -1.25365e+05 3.10700e+04 -9.42950e+04 Temperature Pressure (bar) Constr. rmsd 2.97200e+02 5.55849e+01 1.91590e-04 DD step 5894499 load imb.: force 17.7% Step Time Lambda 5894500 117890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00752e+03 1.22299e+04 3.42973e+01 8.36904e+01 -9.12800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43435e+04 -1.53423e+04 -1.25610e+05 3.10280e+04 -9.45824e+04 Temperature Pressure (bar) Constr. rmsd 2.96798e+02 -1.53257e+01 1.84808e-04 DD step 5894999 load imb.: force 21.2% Step Time Lambda 5895000 117900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97395e+03 1.20729e+04 4.15712e+01 7.10667e+01 -9.10215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51001e+04 -1.52276e+04 -1.26190e+05 3.12344e+04 -9.49553e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 -6.10857e+01 1.94884e-04 DD step 5895499 load imb.: force 19.6% Step Time Lambda 5895500 117910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09913e+03 1.22528e+04 4.33781e+01 7.89759e+01 -9.15415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53099e+04 -1.52043e+04 -1.26581e+05 3.13634e+04 -9.52180e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 1.01474e+01 2.01768e-04 DD step 5895999 load imb.: force 19.7% Step Time Lambda 5896000 117920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04076e+03 1.22127e+04 2.80172e+01 6.68632e+01 -9.12833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47272e+04 -1.51789e+04 -1.25841e+05 3.12469e+04 -9.45940e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 1.01396e+01 1.99484e-04 DD step 5896499 load imb.: force 18.6% Step Time Lambda 5896500 117930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30596e+03 1.19790e+04 6.38797e+01 5.55846e+01 -9.14277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41031e+04 -1.51232e+04 -1.25250e+05 3.17738e+04 -9.34758e+04 Temperature Pressure (bar) Constr. rmsd 3.03932e+02 9.30537e+01 1.94930e-04 DD step 5896999 load imb.: force 20.4% Step Time Lambda 5897000 117940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08370e+03 1.24348e+04 6.00990e+01 5.04951e+01 -9.12054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56915e+04 -1.53947e+04 -1.26663e+05 3.12378e+04 -9.54247e+04 Temperature Pressure (bar) Constr. rmsd 2.98805e+02 3.24951e+01 2.00232e-04 DD step 5897499 load imb.: force 17.6% Step Time Lambda 5897500 117950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20930e+03 1.21308e+04 6.39871e+01 6.75354e+01 -9.12333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49007e+04 -1.52449e+04 -1.25907e+05 3.10224e+04 -9.48849e+04 Temperature Pressure (bar) Constr. rmsd 2.96744e+02 -5.41429e+01 1.94124e-04 DD step 5897999 load imb.: force 21.3% Step Time Lambda 5898000 117960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15925e+03 1.23318e+04 3.80930e+01 6.57665e+01 -9.10098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49328e+04 -1.52814e+04 -1.25629e+05 3.10364e+04 -9.45926e+04 Temperature Pressure (bar) Constr. rmsd 2.96879e+02 -6.42221e+01 1.96422e-04 DD step 5898499 load imb.: force 18.2% Step Time Lambda 5898500 117970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12254e+03 1.25706e+04 4.98890e+01 6.25138e+01 -9.12767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55544e+04 -1.55076e+04 -1.26533e+05 3.18143e+04 -9.47189e+04 Temperature Pressure (bar) Constr. rmsd 3.04319e+02 2.69775e+01 2.01245e-04 DD step 5898999 load imb.: force 18.4% Step Time Lambda 5899000 117980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97997e+03 1.23453e+04 3.15673e+01 8.15535e+01 -9.06867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52480e+04 -1.52880e+04 -1.25784e+05 3.10835e+04 -9.47008e+04 Temperature Pressure (bar) Constr. rmsd 2.97329e+02 2.86673e+01 1.82695e-04 DD step 5899499 load imb.: force 20.0% Step Time Lambda 5899500 117990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12871e+03 1.19831e+04 4.50995e+01 7.46043e+01 -9.12463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44096e+04 -1.52306e+04 -1.25655e+05 3.14213e+04 -9.42337e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 -6.05309e+01 1.87892e-04 DD step 5899999 load imb.: force 19.3% Step Time Lambda 5900000 118000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06124e+03 1.23004e+04 3.89652e+01 5.66075e+01 -9.08977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43660e+04 -1.52742e+04 -1.25081e+05 3.14340e+04 -9.36467e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 -1.27868e+01 1.94795e-04 DD step 5900499 load imb.: force 17.7% Step Time Lambda 5900500 118010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25621e+03 1.22887e+04 4.20731e+01 5.07768e+01 -9.13193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47341e+04 -1.51016e+04 -1.25517e+05 3.11361e+04 -9.43812e+04 Temperature Pressure (bar) Constr. rmsd 2.97832e+02 -2.03114e+00 1.94096e-04 DD step 5900999 load imb.: force 19.7% Step Time Lambda 5901000 118020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94579e+03 1.22598e+04 4.24903e+01 6.55370e+01 -9.11495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43936e+04 -1.52680e+04 -1.25497e+05 3.12199e+04 -9.42776e+04 Temperature Pressure (bar) Constr. rmsd 2.98634e+02 -1.89370e+01 2.02070e-04 DD step 5901499 load imb.: force 20.5% Step Time Lambda 5901500 118030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34231e+03 1.23775e+04 2.17723e+01 5.54689e+01 -9.07907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52590e+04 -1.54972e+04 -1.25750e+05 3.17973e+04 -9.39525e+04 Temperature Pressure (bar) Constr. rmsd 3.04156e+02 6.96794e+00 2.01226e-04 DD step 5901999 load imb.: force 20.4% Step Time Lambda 5902000 118040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05515e+03 1.22702e+04 3.24976e+01 6.04341e+01 -9.06597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48392e+04 -1.53130e+04 -1.25394e+05 3.11170e+04 -9.42766e+04 Temperature Pressure (bar) Constr. rmsd 2.97649e+02 -6.99229e-01 1.99273e-04 DD step 5902499 load imb.: force 18.3% Step Time Lambda 5902500 118050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95509e+03 1.21253e+04 3.44364e+01 4.10240e+01 -9.08895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49479e+04 -1.51253e+04 -1.25807e+05 3.12395e+04 -9.45673e+04 Temperature Pressure (bar) Constr. rmsd 2.98821e+02 4.63431e+01 1.94401e-04 DD step 5902999 load imb.: force 19.5% Step Time Lambda 5903000 118060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89023e+03 1.23992e+04 3.43180e+01 6.14304e+01 -9.04072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47634e+04 -1.51734e+04 -1.24959e+05 3.14030e+04 -9.35559e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 -7.47461e+01 1.94904e-04 DD step 5903499 load imb.: force 17.8% Step Time Lambda 5903500 118070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18446e+03 1.21409e+04 4.52187e+01 4.24531e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50970e+04 -1.52420e+04 -1.25901e+05 3.19424e+04 -9.39585e+04 Temperature Pressure (bar) Constr. rmsd 3.05544e+02 1.53490e+01 2.00790e-04 DD step 5903999 load imb.: force 20.2% Step Time Lambda 5904000 118080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14939e+03 1.23892e+04 4.94595e+01 6.81792e+01 -9.15745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43818e+04 -1.54935e+04 -1.25794e+05 3.13033e+04 -9.44902e+04 Temperature Pressure (bar) Constr. rmsd 2.99432e+02 4.71184e+01 2.00961e-04 DD step 5904499 load imb.: force 19.7% Step Time Lambda 5904500 118090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12312e+03 1.21821e+04 3.15995e+01 7.82181e+01 -9.12199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45876e+04 -1.52446e+04 -1.25637e+05 3.12207e+04 -9.44164e+04 Temperature Pressure (bar) Constr. rmsd 2.98641e+02 -4.87897e+01 1.95897e-04 DD step 5904999 load imb.: force 17.1% Step Time Lambda 5905000 118100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10871e+03 1.24565e+04 4.83722e+01 5.79923e+01 -9.09772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47907e+04 -1.54278e+04 -1.25524e+05 3.12425e+04 -9.42816e+04 Temperature Pressure (bar) Constr. rmsd 2.98850e+02 -1.15353e+01 2.01453e-04 DD step 5905499 load imb.: force 19.4% Step Time Lambda 5905500 118110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21270e+03 1.23303e+04 3.33336e+01 6.13568e+01 -9.06848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52827e+04 -1.53948e+04 -1.25725e+05 3.11280e+04 -9.45966e+04 Temperature Pressure (bar) Constr. rmsd 2.97754e+02 2.85764e+01 1.97649e-04 DD step 5905999 load imb.: force 18.8% Step Time Lambda 5906000 118120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03279e+03 1.22612e+04 3.69855e+01 6.30074e+01 -9.13621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47481e+04 -1.51612e+04 -1.25878e+05 3.14588e+04 -9.44187e+04 Temperature Pressure (bar) Constr. rmsd 3.00919e+02 2.79332e+00 1.86086e-04 DD step 5906499 load imb.: force 18.9% Step Time Lambda 5906500 118130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11604e+03 1.24902e+04 4.22984e+01 7.42853e+01 -9.07592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53734e+04 -1.54136e+04 -1.25823e+05 3.08477e+04 -9.49757e+04 Temperature Pressure (bar) Constr. rmsd 2.95073e+02 -5.66326e+01 1.95236e-04 DD step 5906999 load imb.: force 18.8% Step Time Lambda 5907000 118140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01280e+03 1.24145e+04 3.02325e+01 6.41491e+01 -9.09792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53715e+04 -1.52622e+04 -1.26091e+05 3.13405e+04 -9.47507e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 -1.20911e+02 1.83519e-04 DD step 5907499 load imb.: force 17.2% Step Time Lambda 5907500 118150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19156e+03 1.21001e+04 4.50790e+01 7.62987e+01 -9.11531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49245e+04 -1.53795e+04 -1.26044e+05 3.12190e+04 -9.48251e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 4.18608e+01 1.88550e-04 DD step 5907999 load imb.: force 20.3% Step Time Lambda 5908000 118160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04845e+03 1.24319e+04 3.66297e+01 5.46433e+01 -9.17307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52567e+04 -1.53785e+04 -1.26794e+05 3.12300e+04 -9.55643e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 -4.47888e+01 1.73766e-04 DD step 5908499 load imb.: force 18.0% Step Time Lambda 5908500 118170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00428e+03 1.23185e+04 3.34045e+01 6.79466e+01 -9.13823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48576e+04 -1.52844e+04 -1.26100e+05 3.13291e+04 -9.47711e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 -6.81912e+01 1.95606e-04 DD step 5908999 load imb.: force 19.0% Step Time Lambda 5909000 118180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17748e+03 1.22521e+04 4.20273e+01 6.87593e+01 -9.13735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54619e+04 -1.54367e+04 -1.26732e+05 3.10494e+04 -9.56823e+04 Temperature Pressure (bar) Constr. rmsd 2.97003e+02 8.12175e+01 1.99468e-04 DD step 5909499 load imb.: force 17.0% Step Time Lambda 5909500 118190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08326e+03 1.21140e+04 2.94856e+01 5.07020e+01 -9.12314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44989e+04 -1.52422e+04 -1.25695e+05 3.16713e+04 -9.40239e+04 Temperature Pressure (bar) Constr. rmsd 3.02951e+02 2.59762e+01 2.02586e-04 DD step 5909999 load imb.: force 17.7% Step Time Lambda 5910000 118200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15786e+03 1.24568e+04 5.24511e+01 7.43469e+01 -9.11036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53584e+04 -1.53069e+04 -1.26028e+05 3.14163e+04 -9.46113e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 7.07343e+01 1.98036e-04 DD step 5910499 load imb.: force 17.8% Step Time Lambda 5910500 118210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27823e+03 1.22824e+04 5.09136e+01 6.44395e+01 -9.12239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40989e+04 -1.52179e+04 -1.24865e+05 3.14435e+04 -9.34212e+04 Temperature Pressure (bar) Constr. rmsd 3.00773e+02 -1.60781e+02 2.06128e-04 DD step 5910999 load imb.: force 17.6% Step Time Lambda 5911000 118220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08499e+03 1.21434e+04 6.30146e+01 4.60131e+01 -9.08751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45559e+04 -1.51467e+04 -1.25240e+05 3.12135e+04 -9.40268e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 -3.82217e+01 1.91639e-04 DD step 5911499 load imb.: force 20.3% Step Time Lambda 5911500 118230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28416e+03 1.22831e+04 4.16814e+01 5.70630e+01 -9.11998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44750e+04 -1.52063e+04 -1.25215e+05 3.13479e+04 -9.38673e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 9.36709e+01 1.96062e-04 DD step 5911999 load imb.: force 21.0% Step Time Lambda 5912000 118240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12338e+03 1.22374e+04 4.22486e+01 5.75259e+01 -9.14297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47894e+04 -1.53240e+04 -1.26083e+05 3.16468e+04 -9.44357e+04 Temperature Pressure (bar) Constr. rmsd 3.02717e+02 9.93148e+01 2.04760e-04 DD step 5912499 load imb.: force 19.1% Step Time Lambda 5912500 118250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05856e+03 1.23127e+04 2.74495e+01 7.85751e+01 -9.12273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50626e+04 -1.53540e+04 -1.26167e+05 3.13210e+04 -9.48456e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 4.63554e+01 1.90220e-04 DD step 5912999 load imb.: force 18.6% Step Time Lambda 5913000 118260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03332e+03 1.21177e+04 3.17754e+01 4.45798e+01 -9.12957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49833e+04 -1.51471e+04 -1.26199e+05 3.16310e+04 -9.45678e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 5.62685e+01 1.81179e-04 DD step 5913499 load imb.: force 21.3% Step Time Lambda 5913500 118270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02150e+03 1.22948e+04 2.26324e+01 6.91668e+01 -9.10854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50666e+04 -1.52184e+04 -1.25962e+05 3.09646e+04 -9.49977e+04 Temperature Pressure (bar) Constr. rmsd 2.96192e+02 -8.76800e+00 1.90030e-04 DD step 5913999 load imb.: force 20.7% Step Time Lambda 5914000 118280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18622e+03 1.21082e+04 1.78085e+01 6.60712e+01 -9.03460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48872e+04 -1.53175e+04 -1.25173e+05 3.14029e+04 -9.37696e+04 Temperature Pressure (bar) Constr. rmsd 3.00384e+02 5.16072e+01 1.93208e-04 DD step 5914499 load imb.: force 19.1% Step Time Lambda 5914500 118290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05821e+03 1.21586e+04 3.68875e+01 7.11577e+01 -9.12250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51253e+04 -1.52003e+04 -1.26226e+05 3.13069e+04 -9.49189e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 1.78226e+01 1.90592e-04 DD step 5914999 load imb.: force 21.2% Step Time Lambda 5915000 118300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98450e+03 1.19852e+04 4.18487e+01 5.31585e+01 -9.09137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47460e+04 -1.51682e+04 -1.25763e+05 3.08865e+04 -9.48767e+04 Temperature Pressure (bar) Constr. rmsd 2.95444e+02 -4.31966e+01 1.93019e-04 DD step 5915499 load imb.: force 23.2% Step Time Lambda 5915500 118310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02039e+03 1.21892e+04 4.33973e+01 6.38311e+01 -9.11615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40965e+04 -1.52998e+04 -1.25241e+05 3.17829e+04 -9.34582e+04 Temperature Pressure (bar) Constr. rmsd 3.04019e+02 -2.92472e+01 2.09099e-04 DD step 5915999 load imb.: force 18.6% Step Time Lambda 5916000 118320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99195e+03 1.21123e+04 4.22936e+01 6.38321e+01 -9.11695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42504e+04 -1.51125e+04 -1.25322e+05 3.16854e+04 -9.36366e+04 Temperature Pressure (bar) Constr. rmsd 3.03086e+02 -5.94855e+01 2.00287e-04 DD step 5916499 load imb.: force 20.1% Step Time Lambda 5916500 118330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02056e+03 1.21913e+04 2.45878e+01 6.55927e+01 -9.11933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50406e+04 -1.52226e+04 -1.26154e+05 3.13887e+04 -9.47658e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 3.49903e+01 2.12678e-04 DD step 5916999 load imb.: force 16.1% Step Time Lambda 5917000 118340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27442e+03 1.21784e+04 4.04611e+01 4.30178e+01 -9.14286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44007e+04 -1.53142e+04 -1.25607e+05 3.13793e+04 -9.42278e+04 Temperature Pressure (bar) Constr. rmsd 3.00158e+02 -1.24145e+02 1.93086e-04 DD step 5917499 load imb.: force 19.8% Step Time Lambda 5917500 118350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17778e+03 1.22614e+04 2.55669e+01 6.67672e+01 -9.16526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44359e+04 -1.52566e+04 -1.25814e+05 3.11542e+04 -9.46593e+04 Temperature Pressure (bar) Constr. rmsd 2.98005e+02 1.64921e+00 1.83868e-04 DD step 5917999 load imb.: force 16.3% Step Time Lambda 5918000 118360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96824e+03 1.23181e+04 3.84379e+01 4.99757e+01 -9.15364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47865e+04 -1.52282e+04 -1.26176e+05 3.17883e+04 -9.43881e+04 Temperature Pressure (bar) Constr. rmsd 3.04070e+02 -2.72471e+01 1.99854e-04 DD step 5918499 load imb.: force 20.0% Step Time Lambda 5918500 118370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13327e+03 1.20448e+04 3.94184e+01 7.06055e+01 -9.13327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44652e+04 -1.51467e+04 -1.25656e+05 3.12535e+04 -9.44030e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 6.56094e+01 1.99267e-04 DD step 5918999 load imb.: force 17.7% Step Time Lambda 5919000 118380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15441e+03 1.20507e+04 2.99121e+01 4.13925e+01 -9.08233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45201e+04 -1.51802e+04 -1.25247e+05 3.11050e+04 -9.41421e+04 Temperature Pressure (bar) Constr. rmsd 2.97534e+02 4.90933e+01 1.93164e-04 DD step 5919499 load imb.: force 17.4% Step Time Lambda 5919500 118390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02359e+03 1.23780e+04 2.46152e+01 7.26211e+01 -9.09683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49097e+04 -1.53595e+04 -1.25739e+05 3.15474e+04 -9.41913e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 2.41462e+01 2.01002e-04 DD step 5919999 load imb.: force 20.6% Step Time Lambda 5920000 118400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18707e+03 1.22644e+04 3.78378e+01 6.33314e+01 -9.14345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46157e+04 -1.51731e+04 -1.25671e+05 3.17482e+04 -9.39225e+04 Temperature Pressure (bar) Constr. rmsd 3.03687e+02 9.24556e+01 2.16250e-04 DD step 5920499 load imb.: force 19.1% Step Time Lambda 5920500 118410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95643e+03 1.23082e+04 4.94163e+01 6.76837e+01 -9.08095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46778e+04 -1.52393e+04 -1.25345e+05 3.12629e+04 -9.40820e+04 Temperature Pressure (bar) Constr. rmsd 2.99045e+02 4.12932e+01 1.96995e-04 DD step 5920999 load imb.: force 19.4% Step Time Lambda 5921000 118420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24091e+03 1.23259e+04 3.23428e+01 5.50469e+01 -9.12889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53954e+04 -1.54091e+04 -1.26439e+05 3.14099e+04 -9.50294e+04 Temperature Pressure (bar) Constr. rmsd 3.00451e+02 1.87714e+01 2.11150e-04 DD step 5921499 load imb.: force 19.0% Step Time Lambda 5921500 118430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98257e+03 1.23826e+04 2.76063e+01 5.12854e+01 -9.18673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52559e+04 -1.53631e+04 -1.27042e+05 3.10383e+04 -9.60039e+04 Temperature Pressure (bar) Constr. rmsd 2.96896e+02 7.18710e+00 1.97391e-04 DD step 5921999 load imb.: force 21.0% Step Time Lambda 5922000 118440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19561e+03 1.21580e+04 3.00184e+01 6.83297e+01 -9.14553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43237e+04 -1.52973e+04 -1.25624e+05 3.19974e+04 -9.36269e+04 Temperature Pressure (bar) Constr. rmsd 3.06071e+02 6.99254e+00 2.05832e-04 DD step 5922499 load imb.: force 17.4% Step Time Lambda 5922500 118450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12735e+03 1.23257e+04 3.18892e+01 4.50912e+01 -9.12458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46064e+04 -1.52906e+04 -1.25613e+05 3.12923e+04 -9.43205e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 -7.59799e+01 1.90317e-04 DD step 5922999 load imb.: force 20.4% Step Time Lambda 5923000 118460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07040e+03 1.22950e+04 3.74589e+01 4.99111e+01 -9.08909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44942e+04 -1.51857e+04 -1.25118e+05 3.15467e+04 -9.35712e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 6.72888e+01 2.04382e-04 DD step 5923499 load imb.: force 20.7% Step Time Lambda 5923500 118470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08076e+03 1.24079e+04 3.19431e+01 5.03319e+01 -9.13527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48896e+04 -1.53892e+04 -1.26061e+05 3.16196e+04 -9.44411e+04 Temperature Pressure (bar) Constr. rmsd 3.02457e+02 -4.76201e+01 1.97608e-04 DD step 5923999 load imb.: force 20.2% Step Time Lambda 5924000 118480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94400e+03 1.22148e+04 3.02505e+01 7.33975e+01 -9.09985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46612e+04 -1.51505e+04 -1.25548e+05 3.14665e+04 -9.40812e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 9.26015e+00 1.91593e-04 DD step 5924499 load imb.: force 19.4% Step Time Lambda 5924500 118490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05855e+03 1.22393e+04 2.85927e+01 4.82066e+01 -9.10291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50371e+04 -1.52499e+04 -1.25941e+05 3.08724e+04 -9.50690e+04 Temperature Pressure (bar) Constr. rmsd 2.95309e+02 -1.59621e+02 1.95127e-04 DD step 5924999 load imb.: force 21.5% Step Time Lambda 5925000 118500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09255e+03 1.19381e+04 2.23211e+01 5.20728e+01 -9.12652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44186e+04 -1.51881e+04 -1.25767e+05 3.14088e+04 -9.43580e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 1.40589e+02 1.86146e-04 DD step 5925499 load imb.: force 18.1% Step Time Lambda 5925500 118510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28189e+03 1.22499e+04 1.72421e+01 7.07416e+01 -9.14441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42553e+04 -1.51975e+04 -1.25277e+05 3.15571e+04 -9.37202e+04 Temperature Pressure (bar) Constr. rmsd 3.01859e+02 6.10953e+01 2.07365e-04 DD step 5925999 load imb.: force 20.5% Step Time Lambda 5926000 118520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08502e+03 1.24940e+04 2.94348e+01 5.12488e+01 -9.07932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54579e+04 -1.54435e+04 -1.26035e+05 3.15314e+04 -9.45035e+04 Temperature Pressure (bar) Constr. rmsd 3.01613e+02 5.71865e+01 1.97259e-04 DD step 5926499 load imb.: force 19.6% Step Time Lambda 5926500 118530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18432e+03 1.21294e+04 3.05351e+01 8.82643e+01 -9.16583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48215e+04 -1.52166e+04 -1.26264e+05 3.13720e+04 -9.48919e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 -1.88003e+01 2.09347e-04 DD step 5926999 load imb.: force 21.1% Step Time Lambda 5927000 118540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09588e+03 1.23938e+04 3.23425e+01 7.44605e+01 -9.15698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50635e+04 -1.53180e+04 -1.26355e+05 3.15478e+04 -9.48070e+04 Temperature Pressure (bar) Constr. rmsd 3.01770e+02 6.58680e+01 1.96960e-04 DD step 5927499 load imb.: force 20.0% Step Time Lambda 5927500 118550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90270e+03 1.19883e+04 3.61906e+01 8.31776e+01 -9.07455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46895e+04 -1.50100e+04 -1.25435e+05 3.15252e+04 -9.39094e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 -8.05451e+00 2.09685e-04 DD step 5927999 load imb.: force 18.4% Step Time Lambda 5928000 118560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15369e+03 1.22357e+04 3.84769e+01 5.19345e+01 -9.14288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41451e+04 -1.52563e+04 -1.25350e+05 3.16890e+04 -9.36615e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 6.35278e+00 1.97408e-04 DD step 5928499 load imb.: force 18.0% Step Time Lambda 5928500 118570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07940e+03 1.20017e+04 4.68031e+01 7.77917e+01 -9.08547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43502e+04 -1.51876e+04 -1.25187e+05 3.07533e+04 -9.44335e+04 Temperature Pressure (bar) Constr. rmsd 2.94170e+02 -4.13339e+01 1.85016e-04 DD step 5928999 load imb.: force 19.0% Step Time Lambda 5929000 118580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21965e+03 1.21856e+04 4.58100e+01 5.45431e+01 -9.09790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45121e+04 -1.53051e+04 -1.25291e+05 3.10257e+04 -9.42650e+04 Temperature Pressure (bar) Constr. rmsd 2.96776e+02 -2.75039e+01 1.98799e-04 DD step 5929499 load imb.: force 21.3% Step Time Lambda 5929500 118590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20538e+03 1.23656e+04 4.47155e+01 3.64800e+01 -9.10108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52398e+04 -1.53861e+04 -1.25984e+05 3.11602e+04 -9.48242e+04 Temperature Pressure (bar) Constr. rmsd 2.98063e+02 -4.16411e+01 1.83296e-04 DD step 5929999 load imb.: force 23.6% Step Time Lambda 5930000 118600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05081e+03 1.23735e+04 2.68507e+01 6.85020e+01 -9.09575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52457e+04 -1.54035e+04 -1.26087e+05 3.14087e+04 -9.46783e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 -7.27089e+01 1.95687e-04 DD step 5930499 load imb.: force 18.3% Step Time Lambda 5930500 118610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12602e+03 1.22935e+04 3.93796e+01 6.40297e+01 -9.12823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37217e+04 -1.52042e+04 -1.24685e+05 3.17211e+04 -9.29641e+04 Temperature Pressure (bar) Constr. rmsd 3.03428e+02 1.06581e+01 2.12543e-04 DD step 5930999 load imb.: force 17.8% Step Time Lambda 5931000 118620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08424e+03 1.22554e+04 2.90634e+01 5.07506e+01 -9.11276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48151e+04 -1.52338e+04 -1.25757e+05 3.12878e+04 -9.44693e+04 Temperature Pressure (bar) Constr. rmsd 2.99283e+02 1.20285e+01 1.95415e-04 DD step 5931499 load imb.: force 20.6% Step Time Lambda 5931500 118630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11825e+03 1.23811e+04 4.77333e+01 6.30919e+01 -9.04403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50421e+04 -1.53537e+04 -1.25226e+05 3.14509e+04 -9.37750e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 1.14444e+02 2.02064e-04 DD step 5931999 load imb.: force 20.1% Step Time Lambda 5932000 118640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98999e+03 1.21985e+04 4.02516e+01 5.40091e+01 -9.12512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45304e+04 -1.51722e+04 -1.25671e+05 3.12231e+04 -9.44480e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 3.33932e+01 2.04200e-04 DD step 5932499 load imb.: force 17.9% Step Time Lambda 5932500 118650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12603e+03 1.22864e+04 3.30848e+01 5.41584e+01 -9.13598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40676e+04 -1.52074e+04 -1.25135e+05 3.14008e+04 -9.37343e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 -2.23798e+01 2.00300e-04 DD step 5932999 load imb.: force 20.4% Step Time Lambda 5933000 118660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18262e+03 1.22164e+04 5.38688e+01 6.24859e+01 -9.12431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52937e+04 -1.53074e+04 -1.26329e+05 3.15779e+04 -9.47509e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 7.45894e+01 2.00679e-04 DD step 5933499 load imb.: force 19.8% Step Time Lambda 5933500 118670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14553e+03 1.23430e+04 5.10008e+01 4.35899e+01 -9.09495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49383e+04 -1.53279e+04 -1.25632e+05 3.11725e+04 -9.44600e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 4.49509e+01 1.92611e-04 DD step 5933999 load imb.: force 18.9% Step Time Lambda 5934000 118680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20302e+03 1.21047e+04 3.04017e+01 5.76340e+01 -9.11733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46116e+04 -1.52984e+04 -1.25688e+05 3.12401e+04 -9.44476e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 -1.08369e+02 1.88562e-04 DD step 5934499 load imb.: force 20.2% Step Time Lambda 5934500 118690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00399e+03 1.23791e+04 3.45482e+01 5.71975e+01 -9.15666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45317e+04 -1.52890e+04 -1.25913e+05 3.07263e+04 -9.51862e+04 Temperature Pressure (bar) Constr. rmsd 2.93912e+02 1.34484e+01 2.00310e-04 DD step 5934999 load imb.: force 18.3% Step Time Lambda 5935000 118700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97742e+03 1.22834e+04 3.62040e+01 5.62784e+01 -9.10727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48057e+04 -1.51424e+04 -1.25667e+05 3.18913e+04 -9.37761e+04 Temperature Pressure (bar) Constr. rmsd 3.05056e+02 -3.08358e+01 2.08269e-04 DD step 5935499 load imb.: force 18.7% Step Time Lambda 5935500 118710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94822e+03 1.23202e+04 4.40878e+01 5.77740e+01 -9.19394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50743e+04 -1.52595e+04 -1.26903e+05 3.09736e+04 -9.59293e+04 Temperature Pressure (bar) Constr. rmsd 2.96277e+02 -2.65259e+01 1.91305e-04 DD step 5935999 load imb.: force 20.9% Step Time Lambda 5936000 118720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92701e+03 1.21101e+04 3.09693e+01 4.43176e+01 -9.10612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47375e+04 -1.52113e+04 -1.25898e+05 3.13908e+04 -9.45068e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 -2.35910e+01 1.92997e-04 DD step 5936499 load imb.: force 20.9% Step Time Lambda 5936500 118730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90113e+03 1.23557e+04 3.48977e+01 6.48276e+01 -9.12251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48615e+04 -1.51637e+04 -1.25894e+05 3.14844e+04 -9.44092e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 -4.12372e+01 1.94859e-04 DD step 5936999 load imb.: force 19.7% Step Time Lambda 5937000 118740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91383e+03 1.23843e+04 4.12219e+01 3.60673e+01 -9.13081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52157e+04 -1.53435e+04 -1.26492e+05 3.14322e+04 -9.50597e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 3.55127e+01 1.98003e-04 DD step 5937499 load imb.: force 17.9% Step Time Lambda 5937500 118750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05891e+03 1.21866e+04 4.76851e+01 5.74465e+01 -9.11682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46649e+04 -1.53100e+04 -1.25792e+05 3.16556e+04 -9.41369e+04 Temperature Pressure (bar) Constr. rmsd 3.02801e+02 -9.59145e+01 1.94662e-04 DD step 5937999 load imb.: force 19.3% Step Time Lambda 5938000 118760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99084e+03 1.22916e+04 3.18812e+01 3.41922e+01 -9.06933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49454e+04 -1.52407e+04 -1.25531e+05 3.15521e+04 -9.39789e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 -5.76332e+01 1.95635e-04 DD step 5938499 load imb.: force 18.6% Step Time Lambda 5938500 118770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12687e+03 1.22471e+04 1.80149e+01 9.02006e+01 -9.12002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42760e+04 -1.51472e+04 -1.25141e+05 3.09755e+04 -9.41657e+04 Temperature Pressure (bar) Constr. rmsd 2.96296e+02 1.36786e+01 1.93260e-04 DD step 5938999 load imb.: force 19.3% Step Time Lambda 5939000 118780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38981e+03 1.22374e+04 4.73266e+01 4.89264e+01 -9.14746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45311e+04 -1.53219e+04 -1.25604e+05 3.15221e+04 -9.40820e+04 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 -2.19372e+00 2.02461e-04 DD step 5939499 load imb.: force 19.9% Step Time Lambda 5939500 118790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18889e+03 1.20184e+04 4.43542e+01 7.70911e+01 -9.11461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43478e+04 -1.52536e+04 -1.25419e+05 3.15678e+04 -9.38511e+04 Temperature Pressure (bar) Constr. rmsd 3.01961e+02 -4.16195e+01 1.92308e-04 DD step 5939999 load imb.: force 20.2% Step Time Lambda 5940000 118800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98850e+03 1.24231e+04 4.26945e+01 6.89798e+01 -9.14510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47325e+04 -1.54280e+04 -1.26088e+05 3.17395e+04 -9.43487e+04 Temperature Pressure (bar) Constr. rmsd 3.03604e+02 -4.07362e+00 1.91640e-04 DD step 5940499 load imb.: force 19.4% Step Time Lambda 5940500 118810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11167e+03 1.21581e+04 2.75525e+01 7.91669e+01 -9.12546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46530e+04 -1.52614e+04 -1.25793e+05 3.11974e+04 -9.45951e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 -3.65386e+01 1.89630e-04 DD step 5940999 load imb.: force 18.5% Step Time Lambda 5941000 118820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26257e+03 1.21085e+04 3.11500e+01 7.58001e+01 -9.13623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51540e+04 -1.54147e+04 -1.26453e+05 3.12182e+04 -9.52348e+04 Temperature Pressure (bar) Constr. rmsd 2.98618e+02 5.90635e+01 1.97505e-04 DD step 5941499 load imb.: force 20.1% Step Time Lambda 5941500 118830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10523e+03 1.24436e+04 3.59236e+01 5.20417e+01 -9.13868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48640e+04 -1.53469e+04 -1.25961e+05 3.09396e+04 -9.50212e+04 Temperature Pressure (bar) Constr. rmsd 2.95952e+02 -9.33347e+01 1.91629e-04 DD step 5941999 load imb.: force 18.7% Step Time Lambda 5942000 118840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23338e+03 1.21531e+04 3.76366e+01 5.26090e+01 -9.07909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45926e+04 -1.51809e+04 -1.25088e+05 3.14162e+04 -9.36715e+04 Temperature Pressure (bar) Constr. rmsd 3.00511e+02 -3.67169e+01 1.91954e-04 DD step 5942499 load imb.: force 18.6% Step Time Lambda 5942500 118850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06980e+03 1.20465e+04 2.41715e+01 6.04161e+01 -9.03919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51699e+04 -1.52895e+04 -1.25650e+05 3.16936e+04 -9.39568e+04 Temperature Pressure (bar) Constr. rmsd 3.03165e+02 1.17510e+02 1.98086e-04 DD step 5942999 load imb.: force 18.8% Step Time Lambda 5943000 118860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23713e+03 1.22000e+04 3.30937e+01 7.12077e+01 -9.11213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50379e+04 -1.51155e+04 -1.25733e+05 3.15829e+04 -9.41504e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 7.38252e+01 1.99331e-04 DD step 5943499 load imb.: force 17.8% Step Time Lambda 5943500 118870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03206e+03 1.23717e+04 3.98150e+01 7.52748e+01 -9.13217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47346e+04 -1.53497e+04 -1.25887e+05 3.10289e+04 -9.48582e+04 Temperature Pressure (bar) Constr. rmsd 2.96807e+02 -1.10072e+02 1.89494e-04 DD step 5943999 load imb.: force 20.0% Step Time Lambda 5944000 118880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15720e+03 1.21580e+04 4.11565e+01 7.89022e+01 -9.14721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46997e+04 -1.52991e+04 -1.26036e+05 3.15136e+04 -9.45221e+04 Temperature Pressure (bar) Constr. rmsd 3.01442e+02 -7.48920e+00 1.97193e-04 DD step 5944499 load imb.: force 18.3% Step Time Lambda 5944500 118890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30498e+03 1.20404e+04 3.03873e+01 5.55007e+01 -9.09567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48796e+04 -1.52831e+04 -1.25688e+05 3.14305e+04 -9.42575e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 -4.48727e+01 2.02091e-04 DD step 5944999 load imb.: force 18.9% Step Time Lambda 5945000 118900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02666e+03 1.21651e+04 3.37545e+01 4.97757e+01 -9.15591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49706e+04 -1.52172e+04 -1.26472e+05 3.13606e+04 -9.51110e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 5.74107e+01 2.02769e-04 DD step 5945499 load imb.: force 20.2% Step Time Lambda 5945500 118910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06955e+03 1.22391e+04 2.45366e+01 8.36295e+01 -9.06675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45897e+04 -1.51216e+04 -1.24962e+05 3.13262e+04 -9.36358e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 4.88487e+00 1.97079e-04 DD step 5945999 load imb.: force 19.7% Step Time Lambda 5946000 118920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02974e+03 1.21309e+04 2.91401e+01 5.92389e+01 -9.11038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46189e+04 -1.51784e+04 -1.25652e+05 3.15026e+04 -9.41495e+04 Temperature Pressure (bar) Constr. rmsd 3.01338e+02 1.98330e+01 1.98153e-04 DD step 5946499 load imb.: force 18.9% Step Time Lambda 5946500 118930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27414e+03 1.23333e+04 2.77997e+01 7.95835e+01 -9.17378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51636e+04 -1.54326e+04 -1.26619e+05 3.11378e+04 -9.54814e+04 Temperature Pressure (bar) Constr. rmsd 2.97848e+02 -5.96572e+01 1.97281e-04 DD step 5946999 load imb.: force 18.3% Step Time Lambda 5947000 118940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14890e+03 1.22237e+04 2.56163e+01 5.40268e+01 -9.11177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47698e+04 -1.53994e+04 -1.25835e+05 3.10941e+04 -9.47405e+04 Temperature Pressure (bar) Constr. rmsd 2.97430e+02 -4.04550e+01 1.94783e-04 DD step 5947499 load imb.: force 17.6% Step Time Lambda 5947500 118950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11915e+03 1.26030e+04 2.97049e+01 5.11940e+01 -9.12045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48467e+04 -1.53918e+04 -1.25640e+05 3.12665e+04 -9.43734e+04 Temperature Pressure (bar) Constr. rmsd 2.99079e+02 -6.37643e+01 1.92279e-04 DD step 5947999 load imb.: force 22.4% Step Time Lambda 5948000 118960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14442e+03 1.24314e+04 2.80890e+01 6.75313e+01 -9.20272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46882e+04 -1.53187e+04 -1.26363e+05 3.15642e+04 -9.47985e+04 Temperature Pressure (bar) Constr. rmsd 3.01927e+02 -4.37078e+01 1.96039e-04 DD step 5948499 load imb.: force 19.3% Step Time Lambda 5948500 118970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91478e+03 1.21988e+04 3.44540e+01 5.97824e+01 -9.15631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42781e+04 -1.51758e+04 -1.25809e+05 3.14287e+04 -9.43805e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 -4.77968e+00 1.91634e-04 DD step 5948999 load imb.: force 19.0% Step Time Lambda 5949000 118980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83885e+03 1.20537e+04 2.41909e+01 7.14510e+01 -9.11091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46521e+04 -1.49138e+04 -1.25687e+05 3.13752e+04 -9.43115e+04 Temperature Pressure (bar) Constr. rmsd 3.00119e+02 -1.37560e+01 1.94633e-04 DD step 5949499 load imb.: force 22.5% Step Time Lambda 5949500 118990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93547e+03 1.20515e+04 2.29185e+01 5.26342e+01 -9.10682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46371e+04 -1.51857e+04 -1.25828e+05 3.12943e+04 -9.45342e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 -1.27753e+00 2.03130e-04 DD step 5949999 load imb.: force 18.7% Step Time Lambda 5950000 119000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98540e+03 1.21719e+04 4.49004e+01 5.19272e+01 -9.10974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48851e+04 -1.52458e+04 -1.25974e+05 3.10868e+04 -9.48873e+04 Temperature Pressure (bar) Constr. rmsd 2.97360e+02 -2.23542e+01 1.85534e-04 DD step 5950499 load imb.: force 19.2% Step Time Lambda 5950500 119010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79862e+03 1.20593e+04 3.53022e+01 3.77182e+01 -9.10958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47193e+04 -1.51249e+04 -1.26009e+05 3.09373e+04 -9.50717e+04 Temperature Pressure (bar) Constr. rmsd 2.95931e+02 6.26910e+01 1.97130e-04 DD step 5950999 load imb.: force 20.2% Step Time Lambda 5951000 119020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91726e+03 1.22149e+04 2.62081e+01 7.17916e+01 -9.07865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48940e+04 -1.52834e+04 -1.25734e+05 3.16392e+04 -9.40945e+04 Temperature Pressure (bar) Constr. rmsd 3.02644e+02 1.22997e+02 1.99552e-04 DD step 5951499 load imb.: force 19.5% Step Time Lambda 5951500 119030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06267e+03 1.22517e+04 3.04374e+01 4.74745e+01 -9.07494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52630e+04 -1.52707e+04 -1.25891e+05 3.16868e+04 -9.42040e+04 Temperature Pressure (bar) Constr. rmsd 3.03099e+02 2.50313e+01 1.87954e-04 DD step 5951999 load imb.: force 18.1% Step Time Lambda 5952000 119040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05355e+03 1.24784e+04 4.40388e+01 7.18049e+01 -9.11767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52304e+04 -1.51910e+04 -1.25950e+05 3.11196e+04 -9.48307e+04 Temperature Pressure (bar) Constr. rmsd 2.97674e+02 -7.16947e+01 1.98585e-04 DD step 5952499 load imb.: force 19.9% Step Time Lambda 5952500 119050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05227e+03 1.23873e+04 3.22113e+01 9.60674e+01 -9.10643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51675e+04 -1.53774e+04 -1.26041e+05 3.14283e+04 -9.46132e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 -7.26827e+01 1.95209e-04 DD step 5952999 load imb.: force 20.3% Step Time Lambda 5953000 119060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01655e+03 1.21997e+04 1.92961e+01 5.25832e+01 -9.12955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47940e+04 -1.51161e+04 -1.25917e+05 3.11256e+04 -9.47919e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 -1.03988e+01 1.96402e-04 DD step 5953499 load imb.: force 20.1% Step Time Lambda 5953500 119070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17618e+03 1.22558e+04 3.22317e+01 6.29544e+01 -9.11315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50063e+04 -1.52443e+04 -1.25855e+05 3.10728e+04 -9.47822e+04 Temperature Pressure (bar) Constr. rmsd 2.97226e+02 3.51218e+01 1.88174e-04 DD step 5953999 load imb.: force 17.0% Step Time Lambda 5954000 119080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12142e+03 1.20281e+04 3.29317e+01 8.00142e+01 -9.13517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42710e+04 -1.52145e+04 -1.25575e+05 3.14926e+04 -9.40821e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 -4.80227e+01 1.94617e-04 DD step 5954499 load imb.: force 20.1% Step Time Lambda 5954500 119090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21409e+03 1.21307e+04 2.50504e+01 4.98239e+01 -9.11897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47997e+04 -1.51373e+04 -1.25707e+05 3.09424e+04 -9.47645e+04 Temperature Pressure (bar) Constr. rmsd 2.95979e+02 5.88196e+01 1.87574e-04 DD step 5954999 load imb.: force 21.0% Step Time Lambda 5955000 119100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09376e+03 1.19965e+04 4.23108e+01 6.74935e+01 -9.18833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38805e+04 -1.50409e+04 -1.25605e+05 3.08193e+04 -9.47853e+04 Temperature Pressure (bar) Constr. rmsd 2.94801e+02 -2.00658e+01 1.92724e-04 DD step 5955499 load imb.: force 19.7% Step Time Lambda 5955500 119110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04064e+03 1.23336e+04 3.74493e+01 8.26277e+01 -9.10090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50929e+04 -1.53409e+04 -1.25948e+05 3.07888e+04 -9.51597e+04 Temperature Pressure (bar) Constr. rmsd 2.94510e+02 2.77589e+00 1.88762e-04 DD step 5955999 load imb.: force 20.1% Step Time Lambda 5956000 119120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88663e+03 1.20968e+04 2.15834e+01 7.14375e+01 -9.11213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51505e+04 -1.51734e+04 -1.26369e+05 3.14807e+04 -9.48881e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 -2.83041e+01 1.92775e-04 DD step 5956499 load imb.: force 18.3% Step Time Lambda 5956500 119130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26057e+03 1.22291e+04 2.36657e+01 6.43632e+01 -9.08281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49704e+04 -1.52260e+04 -1.25447e+05 3.16986e+04 -9.37481e+04 Temperature Pressure (bar) Constr. rmsd 3.03212e+02 -9.64994e+00 2.07591e-04 DD step 5956999 load imb.: force 22.7% Step Time Lambda 5957000 119140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17360e+03 1.23550e+04 5.25694e+01 6.36216e+01 -9.11947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51758e+04 -1.53330e+04 -1.26059e+05 3.15881e+04 -9.44705e+04 Temperature Pressure (bar) Constr. rmsd 3.02155e+02 3.14851e+01 2.01867e-04 DD step 5957499 load imb.: force 17.5% Step Time Lambda 5957500 119150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05785e+03 1.24261e+04 3.15243e+01 5.17866e+01 -9.10502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47865e+04 -1.53839e+04 -1.25653e+05 3.15135e+04 -9.41399e+04 Temperature Pressure (bar) Constr. rmsd 3.01442e+02 -3.28399e+01 1.94212e-04 DD step 5957999 load imb.: force 18.8% Step Time Lambda 5958000 119160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93861e+03 1.20724e+04 3.01715e+01 6.40935e+01 -9.12216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46193e+04 -1.52324e+04 -1.25968e+05 3.12539e+04 -9.47142e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 -3.05278e+00 1.95857e-04 DD step 5958499 load imb.: force 18.3% Step Time Lambda 5958500 119170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00442e+03 1.21471e+04 4.29711e+01 5.25270e+01 -9.07412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47410e+04 -1.51285e+04 -1.25364e+05 3.11376e+04 -9.42261e+04 Temperature Pressure (bar) Constr. rmsd 2.97847e+02 3.01288e+00 1.86060e-04 DD step 5958999 load imb.: force 18.2% Step Time Lambda 5959000 119180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06843e+03 1.23446e+04 3.06332e+01 6.05959e+01 -9.11196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56440e+04 -1.54245e+04 -1.26684e+05 3.10009e+04 -9.56829e+04 Temperature Pressure (bar) Constr. rmsd 2.96539e+02 4.26949e+01 1.90690e-04 DD step 5959499 load imb.: force 18.4% Step Time Lambda 5959500 119190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09851e+03 1.20090e+04 2.37393e+01 6.24117e+01 -9.12370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40207e+04 -1.50342e+04 -1.25098e+05 3.10146e+04 -9.40835e+04 Temperature Pressure (bar) Constr. rmsd 2.96670e+02 -1.16470e+02 2.03238e-04 DD step 5959999 load imb.: force 17.9% Step Time Lambda 5960000 119200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14383e+03 1.23734e+04 1.71702e+01 6.86177e+01 -9.11854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53161e+04 -1.55153e+04 -1.26414e+05 3.13873e+04 -9.50264e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 -3.55215e+01 1.94000e-04 DD step 5960499 load imb.: force 19.3% Step Time Lambda 5960500 119210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18486e+03 1.21418e+04 3.24761e+01 7.38563e+01 -9.07401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51101e+04 -1.53092e+04 -1.25726e+05 3.14624e+04 -9.42641e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 3.32719e+01 1.98963e-04 DD step 5960999 load imb.: force 20.2% Step Time Lambda 5961000 119220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05736e+03 1.23279e+04 2.90647e+01 7.81493e+01 -9.11428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53317e+04 -1.53770e+04 -1.26359e+05 3.14607e+04 -9.48983e+04 Temperature Pressure (bar) Constr. rmsd 3.00937e+02 -1.14190e+02 1.94198e-04 DD step 5961499 load imb.: force 19.7% Step Time Lambda 5961500 119230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12319e+03 1.22833e+04 2.07758e+01 5.28222e+01 -9.15411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51495e+04 -1.53013e+04 -1.26512e+05 3.12775e+04 -9.52343e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 1.35056e+01 1.90953e-04 DD step 5961999 load imb.: force 21.9% Step Time Lambda 5962000 119240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00148e+03 1.22424e+04 2.45819e+01 6.72886e+01 -9.08409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49546e+04 -1.52136e+04 -1.25673e+05 3.10052e+04 -9.46680e+04 Temperature Pressure (bar) Constr. rmsd 2.96580e+02 3.90080e+01 1.96143e-04 DD step 5962499 load imb.: force 17.0% Step Time Lambda 5962500 119250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09186e+03 1.22629e+04 4.11305e+01 6.35639e+01 -9.09760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45753e+04 -1.53644e+04 -1.25456e+05 3.10729e+04 -9.43833e+04 Temperature Pressure (bar) Constr. rmsd 2.97228e+02 -4.99972e+01 1.89512e-04 DD step 5962999 load imb.: force 16.0% Step Time Lambda 5963000 119260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09741e+03 1.22937e+04 2.81435e+01 6.48525e+01 -9.08267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43586e+04 -1.53819e+04 -1.25083e+05 3.12286e+04 -9.38545e+04 Temperature Pressure (bar) Constr. rmsd 2.98716e+02 -8.09999e+00 2.06648e-04 DD step 5963499 load imb.: force 19.7% Step Time Lambda 5963500 119270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03073e+03 1.23379e+04 4.10309e+01 6.75280e+01 -9.11673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50710e+04 -1.52165e+04 -1.25978e+05 3.14388e+04 -9.45389e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 6.82163e+01 1.83606e-04 DD step 5963999 load imb.: force 17.6% Step Time Lambda 5964000 119280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12381e+03 1.22583e+04 3.20651e+01 4.51887e+01 -9.09613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48744e+04 -1.52984e+04 -1.25675e+05 3.16927e+04 -9.39821e+04 Temperature Pressure (bar) Constr. rmsd 3.03156e+02 -6.08008e+01 1.97683e-04 DD step 5964499 load imb.: force 21.8% Step Time Lambda 5964500 119290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16670e+03 1.22830e+04 2.26217e+01 5.45020e+01 -9.07332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49278e+04 -1.52607e+04 -1.25395e+05 3.13466e+04 -9.40482e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 8.56609e+01 2.00229e-04 DD step 5964999 load imb.: force 19.3% Step Time Lambda 5965000 119300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96417e+03 1.21906e+04 3.30516e+01 6.37159e+01 -9.07299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51583e+04 -1.51084e+04 -1.25745e+05 3.17920e+04 -9.39531e+04 Temperature Pressure (bar) Constr. rmsd 3.04106e+02 1.69023e+02 1.92944e-04 DD step 5965499 load imb.: force 20.1% Step Time Lambda 5965500 119310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12299e+03 1.24059e+04 1.84587e+01 7.35316e+01 -9.08956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50108e+04 -1.53280e+04 -1.25614e+05 3.16930e+04 -9.39206e+04 Temperature Pressure (bar) Constr. rmsd 3.03159e+02 1.89948e+01 2.02382e-04 DD step 5965999 load imb.: force 20.1% Step Time Lambda 5966000 119320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15536e+03 1.21166e+04 2.20200e+01 4.45896e+01 -9.09478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50176e+04 -1.52821e+04 -1.25909e+05 3.15269e+04 -9.43820e+04 Temperature Pressure (bar) Constr. rmsd 3.01570e+02 7.74880e+00 2.04330e-04 DD step 5966499 load imb.: force 23.3% Step Time Lambda 5966500 119330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09800e+03 1.23858e+04 3.80525e+01 6.13501e+01 -9.12569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54619e+04 -1.55586e+04 -1.26694e+05 3.18965e+04 -9.47977e+04 Temperature Pressure (bar) Constr. rmsd 3.05106e+02 -4.31039e+01 1.94896e-04 DD step 5966999 load imb.: force 18.3% Step Time Lambda 5967000 119340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00666e+03 1.25347e+04 4.40690e+01 4.33470e+01 -9.11991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48228e+04 -1.54948e+04 -1.25888e+05 3.19393e+04 -9.39487e+04 Temperature Pressure (bar) Constr. rmsd 3.05515e+02 -1.55156e+01 2.03619e-04 DD step 5967499 load imb.: force 20.1% Step Time Lambda 5967500 119350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97152e+03 1.20027e+04 2.01000e+01 6.88732e+01 -9.08949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49106e+04 -1.51239e+04 -1.25866e+05 3.11961e+04 -9.46702e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 1.82379e+01 1.90613e-04 DD step 5967999 load imb.: force 25.0% Step Time Lambda 5968000 119360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06075e+03 1.21492e+04 3.57301e+01 8.19953e+01 -9.14521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49828e+04 -1.52123e+04 -1.26320e+05 3.13833e+04 -9.49363e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 -8.05442e+01 1.93642e-04 DD step 5968499 load imb.: force 20.0% Step Time Lambda 5968500 119370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02144e+03 1.23199e+04 4.04448e+01 7.08210e+01 -9.12267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.51633e+04 -1.25699e+05 3.15322e+04 -9.41671e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 -6.24350e+01 2.04521e-04 DD step 5968999 load imb.: force 16.8% Step Time Lambda 5969000 119380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06647e+03 1.21558e+04 3.81063e+01 7.39835e+01 -9.09553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49750e+04 -1.51959e+04 -1.25792e+05 3.14023e+04 -9.43895e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 1.18315e+02 1.98719e-04 DD step 5969499 load imb.: force 22.3% Step Time Lambda 5969500 119390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98228e+03 1.23198e+04 3.58298e+01 8.34579e+01 -9.08889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46935e+04 -1.52937e+04 -1.25455e+05 3.16302e+04 -9.38246e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 -1.00999e+01 2.01986e-04 DD step 5969999 load imb.: force 20.1% Step Time Lambda 5970000 119400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11778e+03 1.19310e+04 3.71674e+01 7.22353e+01 -9.15370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49074e+04 -1.50545e+04 -1.26341e+05 3.14787e+04 -9.48621e+04 Temperature Pressure (bar) Constr. rmsd 3.01109e+02 -5.74517e+00 1.99351e-04 DD step 5970499 load imb.: force 22.6% Step Time Lambda 5970500 119410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01930e+03 1.22301e+04 3.16311e+01 3.88025e+01 -9.10286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44344e+04 -1.51549e+04 -1.25298e+05 3.16703e+04 -9.36278e+04 Temperature Pressure (bar) Constr. rmsd 3.02942e+02 2.99217e+01 2.07866e-04 DD step 5970999 load imb.: force 18.2% Step Time Lambda 5971000 119420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21973e+03 1.24353e+04 2.86339e+01 8.40632e+01 -9.16253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45717e+04 -1.54450e+04 -1.25874e+05 3.12731e+04 -9.46011e+04 Temperature Pressure (bar) Constr. rmsd 2.99142e+02 -6.10941e+01 1.91336e-04 DD step 5971499 load imb.: force 23.6% Step Time Lambda 5971500 119430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24274e+03 1.19859e+04 2.65034e+01 5.53609e+01 -9.14682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47870e+04 -1.52888e+04 -1.26234e+05 3.12475e+04 -9.49860e+04 Temperature Pressure (bar) Constr. rmsd 2.98897e+02 -6.69703e+01 1.92713e-04 DD step 5971999 load imb.: force 20.4% Step Time Lambda 5972000 119440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11248e+03 1.23774e+04 3.69754e+01 8.28356e+01 -9.10410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48913e+04 -1.52949e+04 -1.25617e+05 3.11906e+04 -9.44269e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 2.23716e+01 1.93461e-04 DD step 5972499 load imb.: force 20.6% Step Time Lambda 5972500 119450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15112e+03 1.23389e+04 2.36308e+01 6.78577e+01 -9.20516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40904e+04 -1.53108e+04 -1.25871e+05 3.15141e+04 -9.43570e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 1.89877e+01 1.98283e-04 DD step 5972999 load imb.: force 18.5% Step Time Lambda 5973000 119460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05219e+03 1.23334e+04 2.55027e+01 8.82985e+01 -9.08558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54786e+04 -1.52576e+04 -1.26093e+05 3.15200e+04 -9.45727e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 -1.72355e+01 2.02043e-04 DD step 5973499 load imb.: force 19.4% Step Time Lambda 5973500 119470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93545e+03 1.23910e+04 2.29600e+01 8.44081e+01 -9.13444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49430e+04 -1.53269e+04 -1.26180e+05 3.11635e+04 -9.50169e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 5.36605e+01 2.05997e-04 DD step 5973999 load imb.: force 21.7% Step Time Lambda 5974000 119480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06133e+03 1.23711e+04 2.60658e+01 7.86018e+01 -9.13150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47050e+04 -1.52925e+04 -1.25775e+05 3.12214e+04 -9.45539e+04 Temperature Pressure (bar) Constr. rmsd 2.98648e+02 7.92282e+00 1.89810e-04 DD step 5974499 load imb.: force 17.2% Step Time Lambda 5974500 119490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12168e+03 1.19928e+04 2.62535e+01 6.53308e+01 -9.15084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41741e+04 -1.51629e+04 -1.25639e+05 3.12058e+04 -9.44336e+04 Temperature Pressure (bar) Constr. rmsd 2.98499e+02 5.39118e+01 1.91942e-04 DD step 5974999 load imb.: force 20.4% Step Time Lambda 5975000 119500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09128e+03 1.21365e+04 2.29904e+01 3.59807e+01 -9.07400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46335e+04 -1.51251e+04 -1.25212e+05 3.14735e+04 -9.37383e+04 Temperature Pressure (bar) Constr. rmsd 3.01060e+02 1.02423e+02 1.96091e-04 DD step 5975499 load imb.: force 20.4% Step Time Lambda 5975500 119510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13321e+03 1.21604e+04 3.07385e+01 4.73334e+01 -9.10483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48989e+04 -1.53402e+04 -1.25916e+05 3.11691e+04 -9.47466e+04 Temperature Pressure (bar) Constr. rmsd 2.98148e+02 -4.00437e+01 2.05653e-04 DD step 5975999 load imb.: force 20.1% Step Time Lambda 5976000 119520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03056e+03 1.22543e+04 2.58010e+01 6.07220e+01 -9.13918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47648e+04 -1.53143e+04 -1.26100e+05 3.13155e+04 -9.47841e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 1.00111e+02 1.87859e-04 DD step 5976499 load imb.: force 18.2% Step Time Lambda 5976500 119530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98406e+03 1.21688e+04 4.13331e+01 5.70257e+01 -9.12216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47228e+04 -1.51539e+04 -1.25847e+05 3.12009e+04 -9.46462e+04 Temperature Pressure (bar) Constr. rmsd 2.98452e+02 -1.42293e+01 1.89063e-04 DD step 5976999 load imb.: force 21.5% Step Time Lambda 5977000 119540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02372e+03 1.21658e+04 3.59920e+01 4.99443e+01 -9.05840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49912e+04 -1.51843e+04 -1.25484e+05 3.14338e+04 -9.40504e+04 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 -3.64730e+01 2.01308e-04 DD step 5977499 load imb.: force 20.5% Step Time Lambda 5977500 119550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00974e+03 1.24009e+04 2.75336e+01 5.02759e+01 -9.13056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52331e+04 -1.52923e+04 -1.26343e+05 3.14384e+04 -9.49041e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 -4.07305e+01 1.97619e-04 DD step 5977999 load imb.: force 21.3% Step Time Lambda 5978000 119560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01992e+03 1.24041e+04 3.15666e+01 7.24216e+01 -9.10696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56680e+04 -1.52931e+04 -1.26503e+05 3.17158e+04 -9.47868e+04 Temperature Pressure (bar) Constr. rmsd 3.03377e+02 5.63492e+01 2.02983e-04 DD step 5978499 load imb.: force 20.6% Step Time Lambda 5978500 119570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14937e+03 1.20591e+04 4.05535e+01 6.07030e+01 -9.11148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46627e+04 -1.51658e+04 -1.25634e+05 3.13692e+04 -9.42644e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 -8.78442e+01 2.00557e-04 DD step 5978999 load imb.: force 17.5% Step Time Lambda 5979000 119580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87698e+03 1.23619e+04 4.65423e+01 9.65138e+01 -9.12582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51701e+04 -1.52939e+04 -1.26340e+05 3.14003e+04 -9.49399e+04 Temperature Pressure (bar) Constr. rmsd 3.00360e+02 7.49790e+01 1.97641e-04 DD step 5979499 load imb.: force 19.4% Step Time Lambda 5979500 119590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22479e+03 1.22919e+04 2.09218e+01 6.94507e+01 -9.15220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46971e+04 -1.52052e+04 -1.25817e+05 3.14385e+04 -9.43787e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 -1.07080e+01 1.96728e-04 DD step 5979999 load imb.: force 17.3% Step Time Lambda 5980000 119600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10537e+03 1.22669e+04 1.67831e+01 7.53956e+01 -9.09129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50022e+04 -1.52789e+04 -1.25730e+05 3.12299e+04 -9.44998e+04 Temperature Pressure (bar) Constr. rmsd 2.98729e+02 -2.83147e+00 1.95163e-04 DD step 5980499 load imb.: force 19.0% Step Time Lambda 5980500 119610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90001e+03 1.22977e+04 2.59398e+01 7.71184e+01 -9.09982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46181e+04 -1.52857e+04 -1.25601e+05 3.12569e+04 -9.43445e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 8.04779e+01 1.90745e-04 DD step 5980999 load imb.: force 21.3% Step Time Lambda 5981000 119620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27459e+03 1.21603e+04 2.46699e+01 4.93274e+01 -9.13657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45860e+04 -1.52964e+04 -1.25739e+05 3.09790e+04 -9.47602e+04 Temperature Pressure (bar) Constr. rmsd 2.96329e+02 1.12659e+00 1.87100e-04 DD step 5981499 load imb.: force 22.8% Step Time Lambda 5981500 119630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95594e+03 1.22809e+04 2.87989e+01 7.21390e+01 -9.11935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51103e+04 -1.51297e+04 -1.26096e+05 3.14316e+04 -9.46642e+04 Temperature Pressure (bar) Constr. rmsd 3.00659e+02 9.68230e+01 1.95582e-04 DD step 5981999 load imb.: force 18.9% Step Time Lambda 5982000 119640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16777e+03 1.24604e+04 2.70399e+01 5.88416e+01 -9.11319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53427e+04 -1.52716e+04 -1.26032e+05 3.09975e+04 -9.50346e+04 Temperature Pressure (bar) Constr. rmsd 2.96506e+02 -3.36521e+00 1.88956e-04 DD step 5982499 load imb.: force 19.4% Step Time Lambda 5982500 119650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91888e+03 1.23450e+04 4.09950e+01 4.86947e+01 -9.07739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51610e+04 -1.52306e+04 -1.25812e+05 3.18057e+04 -9.40061e+04 Temperature Pressure (bar) Constr. rmsd 3.04237e+02 9.25646e+01 1.97803e-04 DD step 5982999 load imb.: force 19.6% Step Time Lambda 5983000 119660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11500e+03 1.21080e+04 3.82373e+01 6.25416e+01 -9.11203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46516e+04 -1.51845e+04 -1.25633e+05 3.16356e+04 -9.39970e+04 Temperature Pressure (bar) Constr. rmsd 3.02610e+02 -1.47579e+01 1.84513e-04 DD step 5983499 load imb.: force 19.7% Step Time Lambda 5983500 119670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11972e+03 1.22634e+04 4.48396e+01 7.40121e+01 -9.12732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48851e+04 -1.53700e+04 -1.26026e+05 3.11070e+04 -9.49193e+04 Temperature Pressure (bar) Constr. rmsd 2.97554e+02 6.26554e+01 1.90573e-04 DD step 5983999 load imb.: force 18.2% Step Time Lambda 5984000 119680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96515e+03 1.22569e+04 1.89709e+01 5.65452e+01 -9.10035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49238e+04 -1.50644e+04 -1.25694e+05 3.17684e+04 -9.39258e+04 Temperature Pressure (bar) Constr. rmsd 3.03880e+02 3.51410e+01 1.97241e-04 DD step 5984499 load imb.: force 22.1% Step Time Lambda 5984500 119690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05155e+03 1.23630e+04 2.91390e+01 6.78832e+01 -9.08809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54464e+04 -1.54428e+04 -1.26258e+05 3.14461e+04 -9.48124e+04 Temperature Pressure (bar) Constr. rmsd 3.00797e+02 -2.33071e+01 1.97897e-04 DD step 5984999 load imb.: force 19.3% Step Time Lambda 5985000 119700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22152e+03 1.24251e+04 3.67767e+01 6.51739e+01 -9.09195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49603e+04 -1.53538e+04 -1.25485e+05 3.12575e+04 -9.42275e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 5.38039e+00 2.01259e-04 DD step 5985499 load imb.: force 18.6% Step Time Lambda 5985500 119710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19191e+03 1.22219e+04 3.30475e+01 6.26602e+01 -9.08778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51237e+04 -1.52240e+04 -1.25716e+05 3.13819e+04 -9.43340e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 2.52924e+01 2.02003e-04 DD step 5985999 load imb.: force 18.1% Step Time Lambda 5986000 119720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19985e+03 1.23142e+04 2.04999e+01 6.94918e+01 -9.07533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45862e+04 -1.53181e+04 -1.25054e+05 3.16011e+04 -9.34525e+04 Temperature Pressure (bar) Constr. rmsd 3.02280e+02 -8.89129e+01 1.90232e-04 DD step 5986499 load imb.: force 20.0% Step Time Lambda 5986500 119730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02141e+03 1.24492e+04 3.73874e+01 4.74522e+01 -9.15419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48244e+04 -1.52844e+04 -1.26095e+05 3.11976e+04 -9.48977e+04 Temperature Pressure (bar) Constr. rmsd 2.98420e+02 2.71420e+01 1.92210e-04 DD step 5986999 load imb.: force 18.8% Step Time Lambda 5987000 119740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92635e+03 1.20809e+04 2.40700e+01 5.45504e+01 -9.12244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44298e+04 -1.51816e+04 -1.25750e+05 3.15352e+04 -9.42147e+04 Temperature Pressure (bar) Constr. rmsd 3.01649e+02 9.75919e+01 1.90013e-04 DD step 5987499 load imb.: force 15.9% Step Time Lambda 5987500 119750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05636e+03 1.19196e+04 2.32305e+01 6.27584e+01 -9.14732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39925e+04 -1.51286e+04 -1.25532e+05 3.13187e+04 -9.42137e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 8.73277e+01 1.90173e-04 DD step 5987999 load imb.: force 18.9% Step Time Lambda 5988000 119760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76414e+03 1.24422e+04 3.06264e+01 7.26402e+01 -9.04040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48528e+04 -1.52103e+04 -1.25157e+05 3.09803e+04 -9.41772e+04 Temperature Pressure (bar) Constr. rmsd 2.96341e+02 2.42272e+01 1.92827e-04 DD step 5988499 load imb.: force 19.0% Step Time Lambda 5988500 119770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96140e+03 1.22584e+04 3.22741e+01 8.03881e+01 -9.11682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45627e+04 -1.52092e+04 -1.25608e+05 3.17296e+04 -9.38780e+04 Temperature Pressure (bar) Constr. rmsd 3.03509e+02 -3.95843e+01 1.90531e-04 DD step 5988999 load imb.: force 19.2% Step Time Lambda 5989000 119780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11534e+03 1.21536e+04 2.92211e+01 7.75101e+01 -9.13033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50581e+04 -1.54195e+04 -1.26405e+05 3.08532e+04 -9.55520e+04 Temperature Pressure (bar) Constr. rmsd 2.95126e+02 8.27682e+00 1.86151e-04 DD step 5989499 load imb.: force 18.1% Step Time Lambda 5989500 119790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02727e+03 1.21839e+04 2.84692e+01 5.50423e+01 -9.11484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44097e+04 -1.52793e+04 -1.25543e+05 3.16195e+04 -9.39233e+04 Temperature Pressure (bar) Constr. rmsd 3.02456e+02 -5.78862e+01 1.94215e-04 DD step 5989999 load imb.: force 19.2% Step Time Lambda 5990000 119800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96604e+03 1.22813e+04 4.84158e+01 4.09902e+01 -9.10439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51761e+04 -1.53000e+04 -1.26183e+05 3.10797e+04 -9.51036e+04 Temperature Pressure (bar) Constr. rmsd 2.97292e+02 -8.08408e+01 1.91458e-04 DD step 5990499 load imb.: force 20.5% Step Time Lambda 5990500 119810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20260e+03 1.22350e+04 3.06356e+01 4.98335e+01 -9.07940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53199e+04 -1.54774e+04 -1.26073e+05 3.14760e+04 -9.45973e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 1.57021e+01 1.97198e-04 DD step 5990999 load imb.: force 20.9% Step Time Lambda 5991000 119820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27642e+03 1.20517e+04 2.10848e+01 4.77230e+01 -9.07052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47168e+04 -1.52956e+04 -1.25321e+05 3.16244e+04 -9.36963e+04 Temperature Pressure (bar) Constr. rmsd 3.02503e+02 -5.59177e+01 2.09381e-04 DD step 5991499 load imb.: force 18.6% Step Time Lambda 5991500 119830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12401e+03 1.21688e+04 3.29660e+01 4.82914e+01 -9.12493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50574e+04 -1.53047e+04 -1.26237e+05 3.16533e+04 -9.45840e+04 Temperature Pressure (bar) Constr. rmsd 3.02779e+02 3.71179e+01 1.92330e-04 DD step 5991999 load imb.: force 22.9% Step Time Lambda 5992000 119840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47020e+03 1.22814e+04 3.11365e+01 4.71467e+01 -9.12638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49385e+04 -1.55099e+04 -1.25882e+05 3.14006e+04 -9.44817e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 2.09281e+01 1.88910e-04 DD step 5992499 load imb.: force 19.7% Step Time Lambda 5992500 119850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10777e+03 1.22460e+04 4.14151e+01 5.17916e+01 -9.06346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50547e+04 -1.54130e+04 -1.25655e+05 3.15644e+04 -9.40909e+04 Temperature Pressure (bar) Constr. rmsd 3.01929e+02 3.83472e+01 1.87670e-04 DD step 5992999 load imb.: force 17.5% Step Time Lambda 5993000 119860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15533e+03 1.23654e+04 2.71009e+01 6.27794e+01 -9.06220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50505e+04 -1.53837e+04 -1.25446e+05 3.10077e+04 -9.44379e+04 Temperature Pressure (bar) Constr. rmsd 2.96603e+02 6.11013e+01 1.94916e-04 DD step 5993499 load imb.: force 20.7% Step Time Lambda 5993500 119870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06769e+03 1.22371e+04 5.03212e+01 6.32748e+01 -9.13158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42640e+04 -1.53109e+04 -1.25472e+05 3.14377e+04 -9.40345e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 -1.18937e+02 1.96406e-04 DD step 5993999 load imb.: force 18.9% Step Time Lambda 5994000 119880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03699e+03 1.24570e+04 2.06617e+01 6.91432e+01 -9.12331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51662e+04 -1.53767e+04 -1.26192e+05 3.11496e+04 -9.50427e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 3.30208e+01 1.94645e-04 DD step 5994499 load imb.: force 18.1% Step Time Lambda 5994500 119890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11726e+03 1.24848e+04 2.60966e+01 4.76483e+01 -9.08848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54863e+04 -1.54182e+04 -1.26114e+05 3.11076e+04 -9.50059e+04 Temperature Pressure (bar) Constr. rmsd 2.97560e+02 -5.88835e+01 1.94638e-04 DD step 5994999 load imb.: force 20.5% Step Time Lambda 5995000 119900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86267e+03 1.22009e+04 3.48585e+01 4.89523e+01 -9.08110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47279e+04 -1.52912e+04 -1.25683e+05 3.16458e+04 -9.40369e+04 Temperature Pressure (bar) Constr. rmsd 3.02707e+02 -7.41623e+00 1.89445e-04 DD step 5995499 load imb.: force 17.7% Step Time Lambda 5995500 119910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13838e+03 1.23944e+04 2.86045e+01 4.37315e+01 -9.09920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55940e+04 -1.54387e+04 -1.26420e+05 3.13662e+04 -9.50534e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 7.95523e+01 1.97989e-04 DD step 5995999 load imb.: force 21.4% Step Time Lambda 5996000 119920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13319e+03 1.23331e+04 4.59065e+01 6.86624e+01 -9.10879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50605e+04 -1.53831e+04 -1.25951e+05 3.12547e+04 -9.46959e+04 Temperature Pressure (bar) Constr. rmsd 2.98967e+02 1.63504e+01 1.91147e-04 DD step 5996499 load imb.: force 15.5% Step Time Lambda 5996500 119930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89799e+03 1.23644e+04 2.62334e+01 5.12242e+01 -9.15411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43877e+04 -1.50117e+04 -1.25601e+05 3.12398e+04 -9.43609e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 4.59716e+01 1.90849e-04 DD step 5996999 load imb.: force 20.8% Step Time Lambda 5997000 119940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08672e+03 1.20273e+04 3.55178e+01 7.28501e+01 -9.07934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44205e+04 -1.51965e+04 -1.25188e+05 3.15358e+04 -9.36523e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 2.16901e+01 1.92466e-04 DD step 5997499 load imb.: force 18.7% Step Time Lambda 5997500 119950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20763e+03 1.23410e+04 3.34212e+01 6.54941e+01 -9.07618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50886e+04 -1.52667e+04 -1.25470e+05 3.18357e+04 -9.36338e+04 Temperature Pressure (bar) Constr. rmsd 3.04524e+02 9.07236e+01 1.95937e-04 DD step 5997999 load imb.: force 18.7% Step Time Lambda 5998000 119960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14977e+03 1.22486e+04 2.78610e+01 6.38997e+01 -9.12699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44675e+04 -1.52047e+04 -1.25452e+05 3.18822e+04 -9.35697e+04 Temperature Pressure (bar) Constr. rmsd 3.04968e+02 3.31026e+01 2.02813e-04 DD step 5998499 load imb.: force 17.5% Step Time Lambda 5998500 119970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12123e+03 1.22651e+04 2.65706e+01 6.91362e+01 -9.10183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50236e+04 -1.52102e+04 -1.25770e+05 3.12421e+04 -9.45280e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 6.00507e+01 1.85892e-04 DD step 5998999 load imb.: force 18.4% Step Time Lambda 5999000 119980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92191e+03 1.23181e+04 3.95505e+01 5.68125e+01 -9.06587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52625e+04 -1.52065e+04 -1.25791e+05 3.11676e+04 -9.46236e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 5.97299e+01 1.91969e-04 DD step 5999499 load imb.: force 17.7% Step Time Lambda 5999500 119990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93216e+03 1.19559e+04 1.65511e+01 4.98181e+01 -9.14512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43203e+04 -1.50371e+04 -1.25854e+05 3.13192e+04 -9.45349e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 -4.14123e+01 1.92698e-04 DD step 5999999 load imb.: force 18.6% Step Time Lambda 6000000 120000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98953e+03 1.20222e+04 2.58165e+01 5.36647e+01 -9.13543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46144e+04 -1.52678e+04 -1.26145e+05 3.12299e+04 -9.49155e+04 Temperature Pressure (bar) Constr. rmsd 2.98729e+02 -7.04425e+01 1.89602e-04 DD step 6000499 load imb.: force 19.0% Step Time Lambda 6000500 120010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14746e+03 1.22389e+04 3.20350e+01 5.75823e+01 -9.11793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50554e+04 -1.52549e+04 -1.26014e+05 3.10284e+04 -9.49852e+04 Temperature Pressure (bar) Constr. rmsd 2.96802e+02 -1.70800e+01 1.98351e-04 DD step 6000999 load imb.: force 17.9% Step Time Lambda 6001000 120020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17376e+03 1.21659e+04 2.21735e+01 6.68492e+01 -9.14154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47271e+04 -1.53620e+04 -1.26076e+05 3.14093e+04 -9.46665e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 7.43131e+00 1.91520e-04 DD step 6001499 load imb.: force 20.0% Step Time Lambda 6001500 120030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01535e+03 1.21686e+04 3.87147e+01 5.67216e+01 -9.15436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45192e+04 -1.51222e+04 -1.25906e+05 3.14822e+04 -9.44234e+04 Temperature Pressure (bar) Constr. rmsd 3.01142e+02 -9.63721e+01 1.95596e-04 DD step 6001999 load imb.: force 21.6% Step Time Lambda 6002000 120040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20427e+03 1.23345e+04 3.47087e+01 5.44068e+01 -9.16255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47558e+04 -1.53035e+04 -1.26057e+05 3.14340e+04 -9.46230e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 1.85800e+00 1.89377e-04 DD step 6002499 load imb.: force 19.2% Step Time Lambda 6002500 120050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01817e+03 1.22111e+04 2.81595e+01 5.23527e+01 -9.12566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45126e+04 -1.52062e+04 -1.25666e+05 3.15222e+04 -9.41435e+04 Temperature Pressure (bar) Constr. rmsd 3.01525e+02 1.65877e+01 1.97563e-04 DD step 6002999 load imb.: force 20.1% Step Time Lambda 6003000 120060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08619e+03 1.24204e+04 2.78868e+01 7.48293e+01 -9.11630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46330e+04 -1.52824e+04 -1.25469e+05 3.12533e+04 -9.42158e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 -6.61545e+01 1.97433e-04 DD step 6003499 load imb.: force 21.0% Step Time Lambda 6003500 120070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14192e+03 1.22157e+04 2.59984e+01 4.66679e+01 -9.10186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49936e+04 -1.52716e+04 -1.25854e+05 3.12531e+04 -9.46004e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 6.82212e+01 1.93635e-04 DD step 6003999 load imb.: force 17.6% Step Time Lambda 6004000 120080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96318e+03 1.22797e+04 2.22752e+01 4.84559e+01 -9.06033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47949e+04 -1.52835e+04 -1.25368e+05 3.13981e+04 -9.39700e+04 Temperature Pressure (bar) Constr. rmsd 3.00338e+02 -6.87979e+01 1.98966e-04 DD step 6004499 load imb.: force 19.2% Step Time Lambda 6004500 120090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03943e+03 1.21609e+04 2.90350e+01 7.98193e+01 -9.11366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52258e+04 -1.52004e+04 -1.26254e+05 3.11467e+04 -9.51070e+04 Temperature Pressure (bar) Constr. rmsd 2.97933e+02 3.86962e+01 1.94719e-04 DD step 6004999 load imb.: force 18.6% Step Time Lambda 6005000 120100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11837e+03 1.24412e+04 3.07663e+01 6.01851e+01 -9.14826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51238e+04 -1.52762e+04 -1.26232e+05 3.08898e+04 -9.53424e+04 Temperature Pressure (bar) Constr. rmsd 2.95476e+02 1.09269e+01 1.91351e-04 DD step 6005499 load imb.: force 21.5% Step Time Lambda 6005500 120110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98995e+03 1.24324e+04 2.91310e+01 6.52232e+01 -9.10629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46815e+04 -1.51432e+04 -1.25371e+05 3.14692e+04 -9.39018e+04 Temperature Pressure (bar) Constr. rmsd 3.01018e+02 4.84970e+00 1.96416e-04 DD step 6005999 load imb.: force 27.8% Step Time Lambda 6006000 120120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94782e+03 1.21925e+04 2.04901e+01 5.94399e+01 -9.09538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48412e+04 -1.52605e+04 -1.25835e+05 3.13785e+04 -9.44567e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 -5.48309e+01 1.89053e-04 DD step 6006499 load imb.: force 20.1% Step Time Lambda 6006500 120130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25914e+03 1.23129e+04 2.82073e+01 8.45976e+01 -9.10485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51072e+04 -1.53937e+04 -1.25865e+05 3.12249e+04 -9.46397e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 6.79857e+01 1.91592e-04 DD step 6006999 load imb.: force 22.7% Step Time Lambda 6007000 120140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09563e+03 1.21793e+04 3.60596e+01 4.96980e+01 -9.14655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44187e+04 -1.51619e+04 -1.25685e+05 3.09079e+04 -9.47775e+04 Temperature Pressure (bar) Constr. rmsd 2.95649e+02 -4.29922e+01 1.88544e-04 DD step 6007499 load imb.: force 18.3% Step Time Lambda 6007500 120150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13341e+03 1.23718e+04 2.71743e+01 8.37846e+01 -9.14142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49927e+04 -1.54177e+04 -1.26208e+05 3.07066e+04 -9.55018e+04 Temperature Pressure (bar) Constr. rmsd 2.93723e+02 -1.00500e+02 1.90938e-04 DD step 6007999 load imb.: force 21.0% Step Time Lambda 6008000 120160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06341e+03 1.24479e+04 1.28364e+01 6.55851e+01 -9.11651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48452e+04 -1.52917e+04 -1.25712e+05 3.14015e+04 -9.43107e+04 Temperature Pressure (bar) Constr. rmsd 3.00371e+02 -5.03486e+00 1.96867e-04 DD step 6008499 load imb.: force 22.4% Step Time Lambda 6008500 120170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02210e+03 1.22878e+04 2.27111e+01 6.69235e+01 -9.11052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49667e+04 -1.53751e+04 -1.26047e+05 3.10342e+04 -9.50132e+04 Temperature Pressure (bar) Constr. rmsd 2.96857e+02 -7.59538e+01 1.93910e-04 DD step 6008999 load imb.: force 23.6% Step Time Lambda 6009000 120180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11821e+03 1.22227e+04 3.47419e+01 4.72669e+01 -9.06625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49372e+04 -1.52383e+04 -1.25415e+05 3.12008e+04 -9.42143e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 5.30543e+01 1.97798e-04 DD step 6009499 load imb.: force 22.0% Step Time Lambda 6009500 120190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00480e+03 1.21230e+04 2.63173e+01 8.54754e+01 -9.11304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46689e+04 -1.51328e+04 -1.25692e+05 3.14795e+04 -9.42129e+04 Temperature Pressure (bar) Constr. rmsd 3.01117e+02 -4.08527e+01 1.95181e-04 DD step 6009999 load imb.: force 22.5% Step Time Lambda 6010000 120200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85134e+03 1.23989e+04 2.91833e+01 5.96434e+01 -9.15020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54368e+04 -1.52646e+04 -1.26864e+05 3.11973e+04 -9.56670e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 -3.51303e+01 1.93371e-04 DD step 6010499 load imb.: force 22.3% Step Time Lambda 6010500 120210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11379e+03 1.22536e+04 3.89742e+01 5.88273e+01 -9.14056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48368e+04 -1.52282e+04 -1.26005e+05 3.11810e+04 -9.48244e+04 Temperature Pressure (bar) Constr. rmsd 2.98261e+02 3.53779e+01 1.95910e-04 DD step 6010999 load imb.: force 17.4% Step Time Lambda 6011000 120220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15575e+03 1.19336e+04 2.19230e+01 5.41172e+01 -9.11604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47588e+04 -1.49980e+04 -1.25752e+05 3.13448e+04 -9.44070e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 3.30656e+01 1.89566e-04 DD step 6011499 load imb.: force 22.4% Step Time Lambda 6011500 120230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79224e+03 1.21442e+04 2.94890e+01 5.21507e+01 -9.13368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47815e+04 -1.51359e+04 -1.26236e+05 3.12798e+04 -9.49564e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 -3.25328e+00 1.95029e-04 DD step 6011999 load imb.: force 18.6% Step Time Lambda 6012000 120240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15877e+03 1.21922e+04 2.59992e+01 7.13647e+01 -9.12283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47581e+04 -1.52276e+04 -1.25766e+05 3.14791e+04 -9.42867e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 8.58623e+01 1.89237e-04 DD step 6012499 load imb.: force 19.3% Step Time Lambda 6012500 120250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09612e+03 1.22669e+04 1.68663e+01 3.95851e+01 -9.06020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47841e+04 -1.52619e+04 -1.25229e+05 3.15384e+04 -9.36902e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 -6.81682e+01 2.00736e-04 DD step 6012999 load imb.: force 20.1% Step Time Lambda 6013000 120260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94838e+03 1.21984e+04 2.76614e+01 6.74102e+01 -9.12460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.52658e+04 -1.25894e+05 3.11703e+04 -9.47239e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 -2.89800e+01 1.97878e-04 DD step 6013499 load imb.: force 17.1% Step Time Lambda 6013500 120270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19667e+03 1.23754e+04 3.20771e+01 7.98934e+01 -9.10266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50361e+04 -1.53113e+04 -1.25690e+05 3.12690e+04 -9.44210e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 2.16878e+01 1.86397e-04 DD step 6013999 load imb.: force 17.8% Step Time Lambda 6014000 120280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07817e+03 1.23619e+04 1.68575e+01 5.92020e+01 -9.10211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50365e+04 -1.52803e+04 -1.25822e+05 3.17813e+04 -9.40404e+04 Temperature Pressure (bar) Constr. rmsd 3.04003e+02 -3.43975e+01 1.99241e-04 DD step 6014499 load imb.: force 19.6% Step Time Lambda 6014500 120290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98883e+03 1.21788e+04 2.24625e+01 7.17295e+01 -9.10333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54866e+04 -1.52274e+04 -1.26486e+05 3.16190e+04 -9.48666e+04 Temperature Pressure (bar) Constr. rmsd 3.02451e+02 3.30859e+01 1.90331e-04 DD step 6014999 load imb.: force 20.2% Step Time Lambda 6015000 120300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99062e+03 1.21773e+04 2.24630e+01 5.57523e+01 -9.12619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51096e+04 -1.51265e+04 -1.26252e+05 3.10566e+04 -9.51952e+04 Temperature Pressure (bar) Constr. rmsd 2.97072e+02 9.98873e+00 1.90281e-04 DD step 6015499 load imb.: force 17.9% Step Time Lambda 6015500 120310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11869e+03 1.22914e+04 3.56057e+01 7.30052e+01 -9.08966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52834e+04 -1.51842e+04 -1.25846e+05 3.12728e+04 -9.45727e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 6.62856e+01 1.87885e-04 DD step 6015999 load imb.: force 20.0% Step Time Lambda 6016000 120320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18409e+03 1.22304e+04 3.84350e+01 7.44522e+01 -9.07840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48116e+04 -1.51587e+04 -1.25227e+05 3.18618e+04 -9.33652e+04 Temperature Pressure (bar) Constr. rmsd 3.04773e+02 -1.23586e+01 2.01513e-04 DD step 6016499 load imb.: force 21.4% Step Time Lambda 6016500 120330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19333e+03 1.22018e+04 2.56898e+01 5.83024e+01 -9.10982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51897e+04 -1.53316e+04 -1.26140e+05 3.15651e+04 -9.45753e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 -1.34945e+01 1.93842e-04 DD step 6016999 load imb.: force 18.2% Step Time Lambda 6017000 120340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93163e+03 1.22819e+04 3.50672e+01 6.62721e+01 -9.13527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48447e+04 -1.53138e+04 -1.26196e+05 3.14769e+04 -9.47193e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 2.02708e+01 1.94154e-04 DD step 6017499 load imb.: force 18.4% Step Time Lambda 6017500 120350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05142e+03 1.22251e+04 3.17337e+01 5.74756e+01 -9.14691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48773e+04 -1.52331e+04 -1.26214e+05 3.13025e+04 -9.49112e+04 Temperature Pressure (bar) Constr. rmsd 2.99424e+02 -3.84346e+00 2.02597e-04 DD step 6017999 load imb.: force 19.5% Step Time Lambda 6018000 120360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12107e+03 1.22874e+04 1.47515e+01 5.85009e+01 -9.10926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44194e+04 -1.52582e+04 -1.25289e+05 3.15008e+04 -9.37878e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 -4.78449e+01 2.08886e-04 DD step 6018499 load imb.: force 19.4% Step Time Lambda 6018500 120370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00911e+03 1.21785e+04 2.99869e+01 5.74067e+01 -9.14332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45790e+04 -1.51011e+04 -1.25838e+05 3.12141e+04 -9.46242e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 7.72770e+01 2.06943e-04 DD step 6018999 load imb.: force 20.3% Step Time Lambda 6019000 120380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16559e+03 1.21493e+04 2.63831e+01 6.34152e+01 -9.09358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47593e+04 -1.51743e+04 -1.25465e+05 3.21607e+04 -9.33041e+04 Temperature Pressure (bar) Constr. rmsd 3.07633e+02 3.20813e+01 1.95194e-04 DD step 6019499 load imb.: force 20.2% Step Time Lambda 6019500 120390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06562e+03 1.24465e+04 4.48962e+01 8.54963e+01 -9.17695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51909e+04 -1.54216e+04 -1.26739e+05 3.11470e+04 -9.55925e+04 Temperature Pressure (bar) Constr. rmsd 2.97936e+02 -3.12273e+01 1.87664e-04 DD step 6019999 load imb.: force 23.7% Step Time Lambda 6020000 120400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02793e+03 1.20889e+04 2.99120e+01 4.57455e+01 -9.10865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50257e+04 -1.51422e+04 -1.26062e+05 3.13506e+04 -9.47114e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 -3.59346e+01 1.90978e-04 DD step 6020499 load imb.: force 21.7% Step Time Lambda 6020500 120410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18490e+03 1.22716e+04 3.16544e+01 5.45922e+01 -9.11327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46992e+04 -1.52724e+04 -1.25562e+05 3.18432e+04 -9.37183e+04 Temperature Pressure (bar) Constr. rmsd 3.04596e+02 -6.32301e+01 1.90723e-04 DD step 6020999 load imb.: force 20.0% Step Time Lambda 6021000 120420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06093e+03 1.22772e+04 4.31180e+01 5.44088e+01 -9.08057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48878e+04 -1.52399e+04 -1.25498e+05 3.15002e+04 -9.39975e+04 Temperature Pressure (bar) Constr. rmsd 3.01315e+02 -3.27986e+01 2.01299e-04 DD step 6021499 load imb.: force 20.8% Step Time Lambda 6021500 120430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14757e+03 1.22314e+04 2.39549e+01 4.02758e+01 -9.14833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46298e+04 -1.51353e+04 -1.25805e+05 3.16334e+04 -9.41718e+04 Temperature Pressure (bar) Constr. rmsd 3.02589e+02 -7.28255e+01 1.95446e-04 DD step 6021999 load imb.: force 22.2% Step Time Lambda 6022000 120440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11496e+03 1.24998e+04 2.90975e+01 5.34330e+01 -9.14914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54429e+04 -1.53550e+04 -1.26592e+05 3.10728e+04 -9.55193e+04 Temperature Pressure (bar) Constr. rmsd 2.97226e+02 -1.92549e+01 2.05072e-04 DD step 6022499 load imb.: force 16.9% Step Time Lambda 6022500 120450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36913e+03 1.25013e+04 1.79484e+01 7.07682e+01 -9.09690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58249e+04 -1.55522e+04 -1.26387e+05 3.16589e+04 -9.47280e+04 Temperature Pressure (bar) Constr. rmsd 3.02833e+02 8.03517e+01 1.97335e-04 DD step 6022999 load imb.: force 20.5% Step Time Lambda 6023000 120460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99097e+03 1.23213e+04 2.42111e+01 5.52257e+01 -9.14802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51767e+04 -1.52019e+04 -1.26467e+05 3.12309e+04 -9.52361e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 1.70185e+01 1.93749e-04 DD step 6023499 load imb.: force 18.4% Step Time Lambda 6023500 120470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31543e+03 1.22199e+04 3.22588e+01 6.16758e+01 -9.15927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48778e+04 -1.53148e+04 -1.26156e+05 3.18513e+04 -9.43047e+04 Temperature Pressure (bar) Constr. rmsd 3.04673e+02 1.50478e+01 1.93982e-04 DD step 6023999 load imb.: force 22.5% Step Time Lambda 6024000 120480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14599e+03 1.21345e+04 2.72877e+01 6.74892e+01 -9.13006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48456e+04 -1.51586e+04 -1.25929e+05 3.10065e+04 -9.49230e+04 Temperature Pressure (bar) Constr. rmsd 2.96592e+02 3.20851e+01 1.89745e-04 DD step 6024499 load imb.: force 20.5% Step Time Lambda 6024500 120490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07560e+03 1.22597e+04 3.98840e+01 5.16685e+01 -9.14878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45369e+04 -1.52201e+04 -1.25818e+05 3.11812e+04 -9.46366e+04 Temperature Pressure (bar) Constr. rmsd 2.98263e+02 -3.18712e+01 1.98583e-04 DD step 6024999 load imb.: force 18.1% Step Time Lambda 6025000 120500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19242e+03 1.23353e+04 2.67802e+01 4.29872e+01 -9.08650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45441e+04 -1.54125e+04 -1.25224e+05 3.15154e+04 -9.37086e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 3.03585e+01 2.03272e-04 DD step 6025499 load imb.: force 18.4% Step Time Lambda 6025500 120510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20867e+03 1.23571e+04 1.75570e+01 4.81597e+01 -9.17224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43179e+04 -1.53739e+04 -1.25783e+05 3.09328e+04 -9.48498e+04 Temperature Pressure (bar) Constr. rmsd 2.95888e+02 -4.56300e+00 1.93612e-04 DD step 6025999 load imb.: force 24.5% Step Time Lambda 6026000 120520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16855e+03 1.21798e+04 3.38528e+01 8.16282e+01 -9.12410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43781e+04 -1.52489e+04 -1.25404e+05 3.18433e+04 -9.35609e+04 Temperature Pressure (bar) Constr. rmsd 3.04597e+02 -5.41361e+01 2.05401e-04 DD step 6026499 load imb.: force 18.7% Step Time Lambda 6026500 120530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02373e+03 1.21730e+04 3.92823e+01 5.32951e+01 -9.13826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45601e+04 -1.52034e+04 -1.25857e+05 3.15284e+04 -9.43285e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 4.60253e+01 1.89779e-04 DD step 6026999 load imb.: force 20.3% Step Time Lambda 6027000 120540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00850e+03 1.23364e+04 3.41871e+01 7.91116e+01 -9.12382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54961e+04 -1.53303e+04 -1.26606e+05 3.12888e+04 -9.53176e+04 Temperature Pressure (bar) Constr. rmsd 2.99292e+02 -6.72220e+00 2.00779e-04 DD step 6027499 load imb.: force 22.0% Step Time Lambda 6027500 120550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15295e+03 1.23832e+04 3.00216e+01 6.04582e+01 -9.09351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49393e+04 -1.53448e+04 -1.25593e+05 3.15231e+04 -9.40695e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 -3.42330e+01 1.96968e-04 DD step 6027999 load imb.: force 21.3% Step Time Lambda 6028000 120560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11473e+03 1.22720e+04 4.63723e+01 5.46203e+01 -9.06485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50466e+04 -1.52909e+04 -1.25498e+05 3.14342e+04 -9.40640e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 -2.18747e+01 2.00997e-04 DD step 6028499 load imb.: force 18.7% Step Time Lambda 6028500 120570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99666e+03 1.22569e+04 2.46671e+01 9.29196e+01 -9.14892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51217e+04 -1.52824e+04 -1.26522e+05 3.11616e+04 -9.53606e+04 Temperature Pressure (bar) Constr. rmsd 2.98076e+02 -1.44277e+01 1.90927e-04 DD step 6028999 load imb.: force 21.3% Step Time Lambda 6029000 120580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04328e+03 1.22347e+04 4.51107e+01 5.72600e+01 -9.07637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51359e+04 -1.52326e+04 -1.25752e+05 3.10065e+04 -9.47453e+04 Temperature Pressure (bar) Constr. rmsd 2.96592e+02 9.16443e+01 1.93750e-04 DD step 6029499 load imb.: force 21.9% Step Time Lambda 6029500 120590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01411e+03 1.24350e+04 4.29550e+01 4.56264e+01 -9.13464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42903e+04 -1.51959e+04 -1.25295e+05 3.07588e+04 -9.45361e+04 Temperature Pressure (bar) Constr. rmsd 2.94223e+02 -6.26593e+01 1.91561e-04 DD step 6029999 load imb.: force 20.6% Step Time Lambda 6030000 120600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04319e+03 1.23079e+04 3.33552e+01 7.46286e+01 -9.08796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41315e+04 -1.53011e+04 -1.24853e+05 3.12843e+04 -9.35689e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 -6.00963e+01 2.05806e-04 DD step 6030499 load imb.: force 21.3% Step Time Lambda 6030500 120610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05439e+03 1.23199e+04 2.06020e+01 6.44473e+01 -9.13297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47655e+04 -1.53080e+04 -1.25944e+05 3.14101e+04 -9.45337e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 5.48120e+01 1.99730e-04 DD step 6030999 load imb.: force 21.9% Step Time Lambda 6031000 120620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30028e+03 1.20532e+04 3.11630e+01 6.12745e+01 -9.09875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48946e+04 -1.52559e+04 -1.25692e+05 3.09446e+04 -9.47475e+04 Temperature Pressure (bar) Constr. rmsd 2.96000e+02 1.49008e+01 1.98590e-04 DD step 6031499 load imb.: force 26.2% Step Time Lambda 6031500 120630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10026e+03 1.21745e+04 2.77770e+01 6.69228e+01 -9.08717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47566e+04 -1.53039e+04 -1.25563e+05 3.10351e+04 -9.45276e+04 Temperature Pressure (bar) Constr. rmsd 2.96866e+02 3.43980e+01 1.92072e-04 DD step 6031999 load imb.: force 21.6% Step Time Lambda 6032000 120640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11295e+03 1.24483e+04 3.03933e+01 5.66692e+01 -9.10614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54773e+04 -1.54483e+04 -1.26339e+05 3.16198e+04 -9.47189e+04 Temperature Pressure (bar) Constr. rmsd 3.02459e+02 -3.27793e+01 1.95249e-04 DD step 6032499 load imb.: force 19.3% Step Time Lambda 6032500 120650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09691e+03 1.21763e+04 2.94862e+01 4.79159e+01 -9.14128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46936e+04 -1.51314e+04 -1.25887e+05 3.14644e+04 -9.44230e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 1.56938e+01 1.91637e-04 DD step 6032999 load imb.: force 18.9% Step Time Lambda 6033000 120660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21324e+03 1.23445e+04 4.56752e+01 6.92275e+01 -9.12809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48679e+04 -1.52874e+04 -1.25764e+05 3.14732e+04 -9.42904e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 -3.82993e+01 1.96809e-04 DD step 6033499 load imb.: force 21.9% Step Time Lambda 6033500 120670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16133e+03 1.22182e+04 3.14005e+01 3.72320e+01 -9.11755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52709e+04 -1.53125e+04 -1.26311e+05 3.09848e+04 -9.53259e+04 Temperature Pressure (bar) Constr. rmsd 2.96385e+02 -7.53485e+00 1.91158e-04 DD step 6033999 load imb.: force 19.6% Step Time Lambda 6034000 120680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09370e+03 1.21483e+04 2.08708e+01 5.11809e+01 -9.14430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45401e+04 -1.52046e+04 -1.25874e+05 3.13174e+04 -9.45563e+04 Temperature Pressure (bar) Constr. rmsd 2.99566e+02 6.02667e+01 1.99456e-04 DD step 6034499 load imb.: force 17.1% Step Time Lambda 6034500 120690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25160e+03 1.24994e+04 3.01711e+01 6.50399e+01 -9.15532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53323e+04 -1.54736e+04 -1.26513e+05 3.12412e+04 -9.52716e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 5.16154e+01 1.76330e-04 DD step 6034999 load imb.: force 20.6% Step Time Lambda 6035000 120700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03544e+03 1.23091e+04 2.92710e+01 5.39701e+01 -9.09101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52115e+04 -1.51713e+04 -1.25865e+05 3.17344e+04 -9.41308e+04 Temperature Pressure (bar) Constr. rmsd 3.03555e+02 1.52250e+01 2.03525e-04 DD step 6035499 load imb.: force 19.8% Step Time Lambda 6035500 120710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19079e+03 1.25550e+04 2.30097e+01 6.70071e+01 -9.13176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46589e+04 -1.54521e+04 -1.25593e+05 3.17099e+04 -9.38829e+04 Temperature Pressure (bar) Constr. rmsd 3.03321e+02 1.68847e+01 2.02364e-04 DD step 6035999 load imb.: force 18.1% Step Time Lambda 6036000 120720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28445e+03 1.21456e+04 4.16082e+01 6.14618e+01 -9.17105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44072e+04 -1.50702e+04 -1.25655e+05 3.09548e+04 -9.47000e+04 Temperature Pressure (bar) Constr. rmsd 2.96098e+02 -5.22823e+01 1.96579e-04 DD step 6036499 load imb.: force 18.8% Step Time Lambda 6036500 120730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07849e+03 1.24019e+04 3.08459e+01 6.80662e+01 -9.14592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50312e+04 -1.53381e+04 -1.26249e+05 3.13748e+04 -9.48743e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 6.47901e+01 1.96227e-04 DD step 6036999 load imb.: force 16.8% Step Time Lambda 6037000 120740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05614e+03 1.24375e+04 3.82888e+01 1.05279e+02 -9.11464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48220e+04 -1.53535e+04 -1.25685e+05 3.13862e+04 -9.42984e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 -6.57796e+01 2.07535e-04 DD step 6037499 load imb.: force 18.5% Step Time Lambda 6037500 120750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00050e+03 1.20121e+04 4.93153e+01 5.77769e+01 -9.15591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37948e+04 -1.51446e+04 -1.25379e+05 3.11466e+04 -9.42323e+04 Temperature Pressure (bar) Constr. rmsd 2.97932e+02 -3.80907e+01 1.88543e-04 DD step 6037999 load imb.: force 19.3% Step Time Lambda 6038000 120760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16436e+03 1.23495e+04 3.12880e+01 4.85144e+01 -9.12395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51961e+04 -1.53457e+04 -1.26188e+05 3.12590e+04 -9.49286e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 -4.30106e+01 2.00893e-04 DD step 6038499 load imb.: force 19.4% Step Time Lambda 6038500 120770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12942e+03 1.24334e+04 3.20159e+01 6.78591e+01 -9.16444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47244e+04 -1.54013e+04 -1.26107e+05 3.16444e+04 -9.44630e+04 Temperature Pressure (bar) Constr. rmsd 3.02694e+02 -6.87213e+01 2.05737e-04 DD step 6038999 load imb.: force 17.4% Step Time Lambda 6039000 120780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98641e+03 1.22097e+04 2.60211e+01 6.07237e+01 -9.07536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49200e+04 -1.52325e+04 -1.25623e+05 3.13417e+04 -9.42816e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 -4.43346e+01 1.99860e-04 DD step 6039499 load imb.: force 19.2% Step Time Lambda 6039500 120790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18623e+03 1.22278e+04 3.33094e+01 7.02565e+01 -9.12540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50345e+04 -1.52205e+04 -1.25991e+05 3.14922e+04 -9.44993e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 1.18053e+01 1.96730e-04 DD step 6039999 load imb.: force 18.6% Step Time Lambda 6040000 120800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97879e+03 1.22870e+04 2.91333e+01 7.18753e+01 -9.13935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49535e+04 -1.52337e+04 -1.26214e+05 3.09512e+04 -9.52628e+04 Temperature Pressure (bar) Constr. rmsd 2.96063e+02 -3.80093e+01 1.92009e-04 DD step 6040499 load imb.: force 18.5% Step Time Lambda 6040500 120810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27074e+03 1.22989e+04 3.28006e+01 5.92207e+01 -9.12286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51699e+04 -1.52833e+04 -1.26020e+05 3.13436e+04 -9.46765e+04 Temperature Pressure (bar) Constr. rmsd 2.99817e+02 5.79934e+01 2.03163e-04 DD step 6040999 load imb.: force 18.4% Step Time Lambda 6041000 120820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04562e+03 1.23632e+04 5.27206e+01 6.28542e+01 -9.14123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46364e+04 -1.52106e+04 -1.25735e+05 3.12538e+04 -9.44811e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 -6.86737e+01 1.95802e-04 DD step 6041499 load imb.: force 18.5% Step Time Lambda 6041500 120830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94327e+03 1.22577e+04 2.69811e+01 5.83808e+01 -9.08079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46547e+04 -1.52151e+04 -1.25391e+05 3.13685e+04 -9.40228e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 -1.39394e+01 1.91086e-04 DD step 6041999 load imb.: force 20.9% Step Time Lambda 6042000 120840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06097e+03 1.23775e+04 2.73360e+01 5.77174e+01 -9.04551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49362e+04 -1.53851e+04 -1.25253e+05 3.12747e+04 -9.39782e+04 Temperature Pressure (bar) Constr. rmsd 2.99158e+02 1.18302e+01 2.11034e-04 DD step 6042499 load imb.: force 19.0% Step Time Lambda 6042500 120850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35105e+03 1.23174e+04 3.97235e+01 4.68739e+01 -9.06544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54178e+04 -1.55051e+04 -1.25822e+05 3.15157e+04 -9.43065e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 6.40340e+01 1.91572e-04 DD step 6042999 load imb.: force 19.3% Step Time Lambda 6043000 120860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35219e+03 1.21175e+04 3.50230e+01 7.44177e+01 -9.16781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42559e+04 -1.52133e+04 -1.25568e+05 3.16153e+04 -9.39530e+04 Temperature Pressure (bar) Constr. rmsd 3.02416e+02 2.34154e+01 1.93747e-04 DD step 6043499 load imb.: force 20.0% Step Time Lambda 6043500 120870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03997e+03 1.21599e+04 1.65837e+01 6.74707e+01 -9.08176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46710e+04 -1.51924e+04 -1.25397e+05 3.13955e+04 -9.40015e+04 Temperature Pressure (bar) Constr. rmsd 3.00314e+02 2.96293e+01 2.07669e-04 DD step 6043999 load imb.: force 18.4% Step Time Lambda 6044000 120880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24630e+03 1.21954e+04 2.33817e+01 6.02881e+01 -9.14405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47641e+04 -1.52480e+04 -1.25927e+05 3.16176e+04 -9.43095e+04 Temperature Pressure (bar) Constr. rmsd 3.02437e+02 3.47749e+01 1.85784e-04 DD step 6044499 load imb.: force 20.3% Step Time Lambda 6044500 120890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05228e+03 1.19849e+04 3.97228e+01 4.76097e+01 -9.17735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46057e+04 -1.52060e+04 -1.26461e+05 3.14627e+04 -9.49980e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 2.58026e+01 2.07405e-04 DD step 6044999 load imb.: force 18.5% Step Time Lambda 6045000 120900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03694e+03 1.21913e+04 1.72439e+01 9.06964e+01 -9.19103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44708e+04 -1.52832e+04 -1.26328e+05 3.16860e+04 -9.46420e+04 Temperature Pressure (bar) Constr. rmsd 3.03092e+02 -1.12975e+01 2.00872e-04 DD step 6045499 load imb.: force 17.5% Step Time Lambda 6045500 120910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05834e+03 1.23422e+04 2.71228e+01 6.47032e+01 -9.17282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46738e+04 -1.52088e+04 -1.26118e+05 3.12098e+04 -9.49087e+04 Temperature Pressure (bar) Constr. rmsd 2.98536e+02 2.05422e+01 2.06639e-04 DD step 6045999 load imb.: force 20.3% Step Time Lambda 6046000 120920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00811e+03 1.23571e+04 2.59727e+01 6.87789e+01 -9.05329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45965e+04 -1.52065e+04 -1.24876e+05 3.12395e+04 -9.36364e+04 Temperature Pressure (bar) Constr. rmsd 2.98821e+02 -3.68110e+01 2.00145e-04 DD step 6046499 load imb.: force 25.9% Step Time Lambda 6046500 120930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01722e+03 1.20605e+04 3.14536e+01 8.24309e+01 -9.12593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46054e+04 -1.52480e+04 -1.25921e+05 3.14686e+04 -9.44524e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 6.99006e+01 1.95569e-04 DD step 6046999 load imb.: force 16.6% Step Time Lambda 6047000 120940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12683e+03 1.19580e+04 2.67662e+01 5.88522e+01 -9.09396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43104e+04 -1.50124e+04 -1.25092e+05 3.16037e+04 -9.34882e+04 Temperature Pressure (bar) Constr. rmsd 3.02305e+02 5.97938e+01 1.92037e-04 DD step 6047499 load imb.: force 18.7% Step Time Lambda 6047500 120950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09782e+03 1.21682e+04 3.06430e+01 5.94039e+01 -9.12149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43149e+04 -1.51226e+04 -1.25296e+05 3.13950e+04 -9.39012e+04 Temperature Pressure (bar) Constr. rmsd 3.00309e+02 6.72780e+01 1.89226e-04 DD step 6047999 load imb.: force 22.9% Step Time Lambda 6048000 120960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01481e+03 1.23536e+04 3.87745e+01 8.10411e+01 -9.13371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47569e+04 -1.53756e+04 -1.25981e+05 3.16038e+04 -9.43776e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 1.84122e+01 1.93154e-04 DD step 6048499 load imb.: force 24.9% Step Time Lambda 6048500 120970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13010e+03 1.20088e+04 3.70073e+01 4.75892e+01 -9.08150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46272e+04 -1.52422e+04 -1.25461e+05 3.09366e+04 -9.45244e+04 Temperature Pressure (bar) Constr. rmsd 2.95924e+02 -2.05049e+01 1.84584e-04 DD step 6048999 load imb.: force 18.2% Step Time Lambda 6049000 120980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13841e+03 1.21693e+04 3.72877e+01 5.59227e+01 -9.10164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52905e+04 -1.53599e+04 -1.26266e+05 3.11022e+04 -9.51636e+04 Temperature Pressure (bar) Constr. rmsd 2.97508e+02 4.29744e+00 2.01617e-04 DD step 6049499 load imb.: force 18.8% Step Time Lambda 6049500 120990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08038e+03 1.22574e+04 2.21299e+01 5.59303e+01 -9.13266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46584e+04 -1.51313e+04 -1.25700e+05 3.17456e+04 -9.39549e+04 Temperature Pressure (bar) Constr. rmsd 3.03662e+02 4.51747e+01 1.88535e-04 DD step 6049999 load imb.: force 19.4% Step Time Lambda 6050000 121000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05365e+03 1.19699e+04 3.36002e+01 5.86257e+01 -9.16599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41004e+04 -1.51245e+04 -1.25769e+05 3.12214e+04 -9.45476e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 1.17210e+02 1.87284e-04 DD step 6050499 load imb.: force 20.8% Step Time Lambda 6050500 121010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12451e+03 1.19941e+04 2.21667e+01 6.25026e+01 -9.11438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51426e+04 -1.51635e+04 -1.26247e+05 3.17786e+04 -9.44680e+04 Temperature Pressure (bar) Constr. rmsd 3.03978e+02 1.08065e+02 2.15048e-04 DD step 6050999 load imb.: force 19.5% Step Time Lambda 6051000 121020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08843e+03 1.23163e+04 2.82345e+01 7.76541e+01 -9.05753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53015e+04 -1.52859e+04 -1.25652e+05 3.15829e+04 -9.40692e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 3.46449e+01 1.88579e-04 DD step 6051499 load imb.: force 18.8% Step Time Lambda 6051500 121030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05522e+03 1.21315e+04 2.12622e+01 4.15510e+01 -9.05413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51130e+04 -1.52266e+04 -1.25631e+05 3.11846e+04 -9.44468e+04 Temperature Pressure (bar) Constr. rmsd 2.98296e+02 6.03910e+01 1.97775e-04 DD step 6051999 load imb.: force 16.8% Step Time Lambda 6052000 121040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14069e+03 1.22377e+04 3.43522e+01 7.64069e+01 -9.13980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46162e+04 -1.52249e+04 -1.25750e+05 3.13792e+04 -9.43709e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 -1.19580e+02 1.88739e-04 DD step 6052499 load imb.: force 17.7% Step Time Lambda 6052500 121050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03055e+03 1.22856e+04 2.85094e+01 6.02142e+01 -9.11148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52363e+04 -1.51578e+04 -1.26104e+05 3.16702e+04 -9.44338e+04 Temperature Pressure (bar) Constr. rmsd 3.02941e+02 -8.98002e+00 1.95028e-04 DD step 6052999 load imb.: force 19.1% Step Time Lambda 6053000 121060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25786e+03 1.23151e+04 2.19955e+01 6.63764e+01 -9.18893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45711e+04 -1.51834e+04 -1.25982e+05 3.18753e+04 -9.41071e+04 Temperature Pressure (bar) Constr. rmsd 3.04903e+02 5.33308e+01 1.99687e-04 DD step 6053499 load imb.: force 17.6% Step Time Lambda 6053500 121070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11666e+03 1.22417e+04 1.42142e+01 6.10529e+01 -9.13581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50367e+04 -1.52440e+04 -1.26205e+05 3.10503e+04 -9.51549e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 -3.33798e+01 2.01697e-04 DD step 6053999 load imb.: force 19.5% Step Time Lambda 6054000 121080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08680e+03 1.24617e+04 2.36135e+01 5.94024e+01 -9.09884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46020e+04 -1.52627e+04 -1.25222e+05 3.11095e+04 -9.41121e+04 Temperature Pressure (bar) Constr. rmsd 2.97577e+02 2.68433e+01 1.96723e-04 DD step 6054499 load imb.: force 16.2% Step Time Lambda 6054500 121090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18102e+03 1.21437e+04 2.22646e+01 5.71578e+01 -9.12761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53501e+04 -1.52194e+04 -1.26442e+05 3.14797e+04 -9.49618e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 3.74410e+01 1.94227e-04 DD step 6054999 load imb.: force 19.8% Step Time Lambda 6055000 121100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90579e+03 1.23411e+04 3.13246e+01 4.55992e+01 -9.15336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46176e+04 -1.52105e+04 -1.26038e+05 3.12324e+04 -9.48055e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 8.23714e+00 1.82022e-04 DD step 6055499 load imb.: force 20.6% Step Time Lambda 6055500 121110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08481e+03 1.21477e+04 2.55954e+01 5.47867e+01 -9.10624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44418e+04 -1.52452e+04 -1.25437e+05 3.17326e+04 -9.37039e+04 Temperature Pressure (bar) Constr. rmsd 3.03538e+02 -1.01916e+02 1.94900e-04 DD step 6055999 load imb.: force 20.2% Step Time Lambda 6056000 121120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13969e+03 1.25108e+04 1.94795e+01 6.83391e+01 -9.13952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55621e+04 -1.55581e+04 -1.26777e+05 3.15045e+04 -9.52727e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 3.10474e+01 1.87562e-04 DD step 6056499 load imb.: force 20.2% Step Time Lambda 6056500 121130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99684e+03 1.22061e+04 2.88921e+01 7.12073e+01 -9.09429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49430e+04 -1.50519e+04 -1.25635e+05 3.13670e+04 -9.42677e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 9.83693e+01 1.84122e-04 DD step 6056999 load imb.: force 19.3% Step Time Lambda 6057000 121140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17255e+03 1.23361e+04 2.37539e+01 6.74148e+01 -9.06246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53222e+04 -1.53466e+04 -1.25694e+05 3.14640e+04 -9.42296e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 -1.48452e+01 1.99794e-04 DD step 6057499 load imb.: force 18.7% Step Time Lambda 6057500 121150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01211e+03 1.22805e+04 3.91653e+01 6.57691e+01 -9.16135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51188e+04 -1.52536e+04 -1.26588e+05 3.12354e+04 -9.53529e+04 Temperature Pressure (bar) Constr. rmsd 2.98782e+02 -5.78485e+01 1.94974e-04 DD step 6057999 load imb.: force 20.1% Step Time Lambda 6058000 121160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01262e+03 1.21539e+04 2.84243e+01 5.61301e+01 -9.13896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43190e+04 -1.51076e+04 -1.25565e+05 3.18050e+04 -9.37601e+04 Temperature Pressure (bar) Constr. rmsd 3.04231e+02 8.81156e+00 1.98363e-04 DD step 6058499 load imb.: force 18.9% Step Time Lambda 6058500 121170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05526e+03 1.20360e+04 2.57504e+01 7.72178e+01 -9.15313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47286e+04 -1.51776e+04 -1.26243e+05 3.19762e+04 -9.42670e+04 Temperature Pressure (bar) Constr. rmsd 3.05868e+02 2.06866e+01 2.00640e-04 DD step 6058999 load imb.: force 20.5% Step Time Lambda 6059000 121180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03641e+03 1.20779e+04 3.40422e+01 5.36740e+01 -9.05810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50742e+04 -1.51209e+04 -1.25574e+05 3.13890e+04 -9.41851e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 1.34910e+02 1.96308e-04 DD step 6059499 load imb.: force 22.2% Step Time Lambda 6059500 121190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05756e+03 1.24469e+04 4.28414e+01 5.21269e+01 -9.06148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53801e+04 -1.53285e+04 -1.25724e+05 3.13947e+04 -9.43292e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 4.11798e+01 2.01667e-04 DD step 6059999 load imb.: force 22.7% Step Time Lambda 6060000 121200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28490e+03 1.23091e+04 4.73442e+01 7.50494e+01 -9.09517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50324e+04 -1.53615e+04 -1.25629e+05 3.11363e+04 -9.44929e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 6.23517e+01 2.00975e-04 DD step 6060499 load imb.: force 17.0% Step Time Lambda 6060500 121210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21487e+03 1.20802e+04 2.62608e+01 6.47916e+01 -9.13110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50249e+04 -1.52300e+04 -1.26180e+05 3.16050e+04 -9.45748e+04 Temperature Pressure (bar) Constr. rmsd 3.02317e+02 -4.89826e+01 1.90090e-04 DD step 6060999 load imb.: force 17.8% Step Time Lambda 6061000 121220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05445e+03 1.22663e+04 3.43063e+01 5.37083e+01 -9.12010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46972e+04 -1.52909e+04 -1.25780e+05 3.11887e+04 -9.45917e+04 Temperature Pressure (bar) Constr. rmsd 2.98335e+02 3.42338e+01 1.95195e-04 DD step 6061499 load imb.: force 19.1% Step Time Lambda 6061500 121230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01833e+03 1.20854e+04 4.07342e+01 7.50631e+01 -9.10220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50603e+04 -1.52615e+04 -1.26124e+05 3.09415e+04 -9.51828e+04 Temperature Pressure (bar) Constr. rmsd 2.95970e+02 2.89233e+01 1.82708e-04 DD step 6061999 load imb.: force 20.1% Step Time Lambda 6062000 121240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96892e+03 1.23730e+04 3.35564e+01 8.96401e+01 -9.14624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49232e+04 -1.51957e+04 -1.26116e+05 3.10877e+04 -9.50285e+04 Temperature Pressure (bar) Constr. rmsd 2.97369e+02 1.27721e+02 1.86879e-04 DD step 6062499 load imb.: force 19.3% Step Time Lambda 6062500 121250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11450e+03 1.21764e+04 2.41657e+01 4.13443e+01 -9.12420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46120e+04 -1.51430e+04 -1.25641e+05 3.07571e+04 -9.48835e+04 Temperature Pressure (bar) Constr. rmsd 2.94206e+02 1.46907e+01 1.97537e-04 DD step 6062999 load imb.: force 18.2% Step Time Lambda 6063000 121260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03933e+03 1.20285e+04 3.76889e+01 8.08020e+01 -9.12166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44552e+04 -1.51500e+04 -1.25635e+05 3.13986e+04 -9.42369e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 -2.67246e+01 1.92118e-04 DD step 6063499 load imb.: force 19.8% Step Time Lambda 6063500 121270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23561e+03 1.23394e+04 2.09494e+01 4.66587e+01 -9.16334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47666e+04 -1.52655e+04 -1.26023e+05 3.19577e+04 -9.40651e+04 Temperature Pressure (bar) Constr. rmsd 3.05691e+02 -1.13558e+02 1.99862e-04 DD step 6063999 load imb.: force 21.2% Step Time Lambda 6064000 121280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18523e+03 1.21653e+04 2.18789e+01 4.80155e+01 -9.17915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56732e+04 -1.52930e+04 -1.27337e+05 3.12801e+04 -9.60572e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 7.49417e+01 1.85615e-04 DD step 6064499 load imb.: force 23.0% Step Time Lambda 6064500 121290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11564e+03 1.24138e+04 2.70953e+01 5.62082e+01 -9.12189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52587e+04 -1.54716e+04 -1.26336e+05 3.11959e+04 -9.51405e+04 Temperature Pressure (bar) Constr. rmsd 2.98404e+02 -5.62900e+01 1.89311e-04 DD step 6064999 load imb.: force 16.9% Step Time Lambda 6065000 121300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07045e+03 1.23469e+04 3.00181e+01 5.65302e+01 -9.07871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52513e+04 -1.53653e+04 -1.25900e+05 3.15567e+04 -9.43431e+04 Temperature Pressure (bar) Constr. rmsd 3.01855e+02 -3.29695e+01 1.91660e-04 DD step 6065499 load imb.: force 17.0% Step Time Lambda 6065500 121310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95191e+03 1.21114e+04 2.45782e+01 6.23874e+01 -9.06391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53825e+04 -1.52667e+04 -1.26138e+05 3.08361e+04 -9.53019e+04 Temperature Pressure (bar) Constr. rmsd 2.94962e+02 1.90710e+01 1.81201e-04 DD step 6065999 load imb.: force 19.1% Step Time Lambda 6066000 121320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82438e+03 1.21781e+04 4.40175e+01 6.55741e+01 -9.10431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46610e+04 -1.51761e+04 -1.25768e+05 3.13335e+04 -9.44347e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 -4.70488e+01 1.92160e-04 DD step 6066499 load imb.: force 19.8% Step Time Lambda 6066500 121330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20565e+03 1.22337e+04 3.51098e+01 8.97043e+01 -9.14014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46767e+04 -1.54429e+04 -1.25957e+05 3.13314e+04 -9.46253e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 4.65077e+00 2.01866e-04 DD step 6066999 load imb.: force 17.2% Step Time Lambda 6067000 121340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97749e+03 1.22123e+04 2.29560e+01 7.59809e+01 -9.11625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47252e+04 -1.52415e+04 -1.25840e+05 3.12706e+04 -9.45698e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 1.36317e+01 1.86108e-04 DD step 6067499 load imb.: force 19.4% Step Time Lambda 6067500 121350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00897e+03 1.22505e+04 1.48811e+01 5.84792e+01 -9.12732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51832e+04 -1.53053e+04 -1.26429e+05 3.13313e+04 -9.50975e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 -8.33529e+01 2.04624e-04 DD step 6067999 load imb.: force 18.1% Step Time Lambda 6068000 121360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00523e+03 1.22698e+04 3.11291e+01 6.35249e+01 -9.12755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49021e+04 -1.52389e+04 -1.26047e+05 3.11150e+04 -9.49318e+04 Temperature Pressure (bar) Constr. rmsd 2.97630e+02 8.85231e+00 1.95405e-04 DD step 6068499 load imb.: force 17.2% Step Time Lambda 6068500 121370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25778e+03 1.23711e+04 2.87605e+01 7.55111e+01 -9.13486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50194e+04 -1.52978e+04 -1.25933e+05 3.12828e+04 -9.46497e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 -1.43715e+01 2.04857e-04 DD step 6068999 load imb.: force 20.3% Step Time Lambda 6069000 121380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07227e+03 1.20850e+04 1.85322e+01 6.02532e+01 -9.10654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42543e+04 -1.52063e+04 -1.25290e+05 3.14878e+04 -9.38023e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 -2.03493e+01 1.96855e-04 DD step 6069499 load imb.: force 22.6% Step Time Lambda 6069500 121390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91304e+03 1.24223e+04 3.23317e+01 7.62033e+01 -9.13490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51067e+04 -1.53686e+04 -1.26380e+05 3.12206e+04 -9.51598e+04 Temperature Pressure (bar) Constr. rmsd 2.98641e+02 -6.24018e+01 1.98913e-04 DD step 6069999 load imb.: force 24.5% Step Time Lambda 6070000 121400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33932e+03 1.22028e+04 3.65763e+01 8.29963e+01 -9.12411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51165e+04 -1.53480e+04 -1.26044e+05 3.12174e+04 -9.48264e+04 Temperature Pressure (bar) Constr. rmsd 2.98610e+02 4.63935e+01 2.10497e-04 DD step 6070499 load imb.: force 24.5% Step Time Lambda 6070500 121410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03374e+03 1.22628e+04 2.61698e+01 5.93945e+01 -9.10539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46552e+04 -1.51213e+04 -1.25448e+05 3.08876e+04 -9.45607e+04 Temperature Pressure (bar) Constr. rmsd 2.95455e+02 9.91829e+00 1.90959e-04 DD step 6070999 load imb.: force 19.4% Step Time Lambda 6071000 121420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11913e+03 1.21663e+04 2.77074e+01 6.07121e+01 -9.08728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51135e+04 -1.52485e+04 -1.25861e+05 3.13200e+04 -9.45409e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 8.91091e+01 2.02114e-04 DD step 6071499 load imb.: force 22.5% Step Time Lambda 6071500 121430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15856e+03 1.22969e+04 3.60175e+01 6.42247e+01 -9.16054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46693e+04 -1.53068e+04 -1.26026e+05 3.16418e+04 -9.43840e+04 Temperature Pressure (bar) Constr. rmsd 3.02669e+02 -1.06799e+01 2.02082e-04 DD step 6071999 load imb.: force 19.6% Step Time Lambda 6072000 121440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91661e+03 1.21943e+04 3.24752e+01 6.04631e+01 -9.15026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46053e+04 -1.51525e+04 -1.26057e+05 3.09767e+04 -9.50798e+04 Temperature Pressure (bar) Constr. rmsd 2.96307e+02 -1.71841e+00 1.90893e-04 DD step 6072499 load imb.: force 19.0% Step Time Lambda 6072500 121450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07051e+03 1.21779e+04 3.75149e+01 5.70706e+01 -9.14180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53368e+04 -1.53351e+04 -1.26747e+05 3.13103e+04 -9.54366e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 1.08068e+01 1.93914e-04 DD step 6072999 load imb.: force 19.0% Step Time Lambda 6073000 121460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09509e+03 1.24436e+04 2.66230e+01 4.82670e+01 -9.10812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56254e+04 -1.53674e+04 -1.26460e+05 3.14065e+04 -9.50540e+04 Temperature Pressure (bar) Constr. rmsd 3.00418e+02 6.72871e+01 1.96550e-04 DD step 6073499 load imb.: force 18.5% Step Time Lambda 6073500 121470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07192e+03 1.23345e+04 3.54512e+01 6.28476e+01 -9.11021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49597e+04 -1.52549e+04 -1.25812e+05 3.13591e+04 -9.44528e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 2.27358e+01 1.84381e-04 DD step 6073999 load imb.: force 21.8% Step Time Lambda 6074000 121480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88960e+03 1.23459e+04 3.05466e+01 6.42748e+01 -9.11175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52434e+04 -1.51303e+04 -1.26161e+05 3.16870e+04 -9.44739e+04 Temperature Pressure (bar) Constr. rmsd 3.03101e+02 -4.91410e+01 2.02054e-04 DD step 6074499 load imb.: force 22.7% Step Time Lambda 6074500 121490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05982e+03 1.22507e+04 3.17457e+01 7.73154e+01 -9.13193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49186e+04 -1.53300e+04 -1.26148e+05 3.10170e+04 -9.51313e+04 Temperature Pressure (bar) Constr. rmsd 2.96693e+02 -8.69680e+01 1.94254e-04 DD step 6074999 load imb.: force 21.6% Step Time Lambda 6075000 121500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18349e+03 1.22261e+04 4.79734e+01 5.95847e+01 -9.15676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52630e+04 -1.52410e+04 -1.26554e+05 3.16601e+04 -9.48943e+04 Temperature Pressure (bar) Constr. rmsd 3.02845e+02 9.94834e+01 1.95896e-04 DD step 6075499 load imb.: force 18.4% Step Time Lambda 6075500 121510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97136e+03 1.21153e+04 2.49510e+01 5.10093e+01 -9.08443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54210e+04 -1.51994e+04 -1.26302e+05 3.16039e+04 -9.46982e+04 Temperature Pressure (bar) Constr. rmsd 3.02307e+02 -1.00785e+00 2.00029e-04 DD step 6075999 load imb.: force 18.3% Step Time Lambda 6076000 121520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05344e+03 1.21953e+04 5.79230e+01 5.95627e+01 -9.16756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46617e+04 -1.52032e+04 -1.26174e+05 3.14002e+04 -9.47742e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 8.22612e+00 1.93840e-04 DD step 6076499 load imb.: force 24.5% Step Time Lambda 6076500 121530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03728e+03 1.25481e+04 2.34041e+01 4.86543e+01 -9.15100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55403e+04 -1.53898e+04 -1.26783e+05 3.16756e+04 -9.51071e+04 Temperature Pressure (bar) Constr. rmsd 3.02992e+02 1.13732e+01 2.13774e-04 DD step 6076999 load imb.: force 22.0% Step Time Lambda 6077000 121540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91833e+03 1.23415e+04 3.14133e+01 6.87648e+01 -9.06171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46698e+04 -1.52029e+04 -1.25130e+05 3.12266e+04 -9.39032e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 -4.15839e+01 1.90819e-04 DD step 6077499 load imb.: force 19.8% Step Time Lambda 6077500 121550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04183e+03 1.22485e+04 2.42274e+01 5.89168e+01 -9.12558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46633e+04 -1.51656e+04 -1.25711e+05 3.12294e+04 -9.44818e+04 Temperature Pressure (bar) Constr. rmsd 2.98724e+02 -2.51755e+01 1.83289e-04 DD step 6077999 load imb.: force 21.0% Step Time Lambda 6078000 121560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09826e+03 1.23057e+04 2.87981e+01 4.72633e+01 -9.09980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51274e+04 -1.52958e+04 -1.25941e+05 3.14166e+04 -9.45246e+04 Temperature Pressure (bar) Constr. rmsd 3.00515e+02 -8.98083e+01 1.94039e-04 DD step 6078499 load imb.: force 19.2% Step Time Lambda 6078500 121570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20272e+03 1.22739e+04 3.38423e+01 6.93497e+01 -9.11553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48400e+04 -1.53041e+04 -1.25720e+05 3.15189e+04 -9.42007e+04 Temperature Pressure (bar) Constr. rmsd 3.01494e+02 6.62522e+01 1.92198e-04 DD step 6078999 load imb.: force 22.3% Step Time Lambda 6079000 121580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13223e+03 1.21914e+04 3.94500e+01 6.78884e+01 -9.14385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46028e+04 -1.51943e+04 -1.25805e+05 3.16025e+04 -9.42021e+04 Temperature Pressure (bar) Constr. rmsd 3.02293e+02 -3.48730e+01 2.05015e-04 DD step 6079499 load imb.: force 16.9% Step Time Lambda 6079500 121590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02179e+03 1.21636e+04 1.19297e+01 5.11821e+01 -9.08574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44258e+04 -1.51918e+04 -1.25226e+05 3.18733e+04 -9.33531e+04 Temperature Pressure (bar) Constr. rmsd 3.04884e+02 1.40137e+01 1.99043e-04 DD step 6079999 load imb.: force 19.1% Step Time Lambda 6080000 121600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07459e+03 1.23392e+04 3.08730e+01 5.39863e+01 -9.11070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49636e+04 -1.52983e+04 -1.25870e+05 3.10135e+04 -9.48567e+04 Temperature Pressure (bar) Constr. rmsd 2.96659e+02 -9.08685e+00 1.96007e-04 DD step 6080499 load imb.: force 19.8% Step Time Lambda 6080500 121610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06746e+03 1.22317e+04 2.78588e+01 5.90037e+01 -9.08047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43179e+04 -1.50624e+04 -1.24799e+05 3.13589e+04 -9.34401e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 -5.72751e+01 1.92293e-04 DD step 6080999 load imb.: force 17.9% Step Time Lambda 6081000 121620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12728e+03 1.21652e+04 2.33204e+01 5.11708e+01 -9.13521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44653e+04 -1.51097e+04 -1.25560e+05 3.12615e+04 -9.42987e+04 Temperature Pressure (bar) Constr. rmsd 2.99031e+02 6.59621e+01 1.94257e-04 DD step 6081499 load imb.: force 17.9% Step Time Lambda 6081500 121630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09749e+03 1.20547e+04 4.21349e+01 4.43507e+01 -9.16386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41943e+04 -1.53012e+04 -1.25895e+05 3.14000e+04 -9.44954e+04 Temperature Pressure (bar) Constr. rmsd 3.00356e+02 4.64167e+01 1.95199e-04 DD step 6081999 load imb.: force 19.3% Step Time Lambda 6082000 121640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87226e+03 1.23407e+04 3.85125e+01 7.37793e+01 -9.05471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53237e+04 -1.53070e+04 -1.25852e+05 3.12059e+04 -9.46466e+04 Temperature Pressure (bar) Constr. rmsd 2.98499e+02 -9.03245e+00 1.95638e-04 DD step 6082499 load imb.: force 22.9% Step Time Lambda 6082500 121650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14706e+03 1.22807e+04 3.44282e+01 6.59746e+01 -9.14839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48893e+04 -1.53756e+04 -1.26221e+05 3.16717e+04 -9.45490e+04 Temperature Pressure (bar) Constr. rmsd 3.02955e+02 5.00277e+01 2.18027e-04 DD step 6082999 load imb.: force 21.9% Step Time Lambda 6083000 121660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16650e+03 1.21652e+04 3.35867e+01 7.15591e+01 -9.12950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47719e+04 -1.52509e+04 -1.25881e+05 3.13594e+04 -9.45215e+04 Temperature Pressure (bar) Constr. rmsd 2.99968e+02 -1.21028e+00 1.91128e-04 DD step 6083499 load imb.: force 21.9% Step Time Lambda 6083500 121670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95566e+03 1.23385e+04 3.08579e+01 6.65020e+01 -9.15357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50864e+04 -1.53310e+04 -1.26562e+05 3.11784e+04 -9.53832e+04 Temperature Pressure (bar) Constr. rmsd 2.98237e+02 3.12122e+01 1.93008e-04 DD step 6083999 load imb.: force 20.8% Step Time Lambda 6084000 121680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04622e+03 1.22359e+04 3.19112e+01 6.08711e+01 -9.15664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50906e+04 -1.52924e+04 -1.26574e+05 3.05044e+04 -9.60700e+04 Temperature Pressure (bar) Constr. rmsd 2.91789e+02 -9.20985e+01 1.85441e-04 DD step 6084499 load imb.: force 18.4% Step Time Lambda 6084500 121690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08262e+03 1.20883e+04 4.08360e+01 6.10471e+01 -9.12645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38793e+04 -1.51848e+04 -1.25056e+05 3.16464e+04 -9.34094e+04 Temperature Pressure (bar) Constr. rmsd 3.02713e+02 -1.03965e+02 1.91451e-04 DD step 6084999 load imb.: force 20.4% Step Time Lambda 6085000 121700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10416e+03 1.23497e+04 2.88611e+01 5.88473e+01 -9.12127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47491e+04 -1.53837e+04 -1.25804e+05 3.11305e+04 -9.46734e+04 Temperature Pressure (bar) Constr. rmsd 2.97778e+02 -9.42378e+01 1.87725e-04 DD step 6085499 load imb.: force 20.7% Step Time Lambda 6085500 121710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97525e+03 1.23197e+04 3.12340e+01 6.25784e+01 -9.13293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52494e+04 -1.52358e+04 -1.26426e+05 3.10319e+04 -9.53937e+04 Temperature Pressure (bar) Constr. rmsd 2.96835e+02 2.80977e+01 2.04372e-04 DD step 6085999 load imb.: force 18.8% Step Time Lambda 6086000 121720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17714e+03 1.23056e+04 2.96107e+01 8.09012e+01 -9.13918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51138e+04 -1.53702e+04 -1.26283e+05 3.14936e+04 -9.47890e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 -9.76452e+01 2.01805e-04 DD step 6086499 load imb.: force 20.0% Step Time Lambda 6086500 121730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80045e+03 1.20903e+04 2.77708e+01 6.54033e+01 -9.18776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45267e+04 -1.52161e+04 -1.26636e+05 3.10742e+04 -9.55622e+04 Temperature Pressure (bar) Constr. rmsd 2.97240e+02 -1.33329e+01 1.92172e-04 DD step 6086999 load imb.: force 18.5% Step Time Lambda 6087000 121740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99542e+03 1.21113e+04 4.42071e+01 4.90455e+01 -9.10891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48120e+04 -1.51210e+04 -1.25822e+05 3.10759e+04 -9.47462e+04 Temperature Pressure (bar) Constr. rmsd 2.97256e+02 3.04235e+01 1.89021e-04 DD step 6087499 load imb.: force 19.0% Step Time Lambda 6087500 121750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03290e+03 1.22113e+04 1.87672e+01 6.90149e+01 -9.19997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48039e+04 -1.51428e+04 -1.26615e+05 3.15040e+04 -9.51105e+04 Temperature Pressure (bar) Constr. rmsd 3.01351e+02 7.65851e+01 1.95242e-04 DD step 6087999 load imb.: force 18.6% Step Time Lambda 6088000 121760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10772e+03 1.25389e+04 2.37178e+01 6.60837e+01 -9.09362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55948e+04 -1.54766e+04 -1.26271e+05 3.11549e+04 -9.51164e+04 Temperature Pressure (bar) Constr. rmsd 2.98012e+02 -3.74243e+01 1.82401e-04 DD step 6088499 load imb.: force 21.9% Step Time Lambda 6088500 121770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00327e+03 1.21501e+04 2.87723e+01 6.85477e+01 -9.14331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53235e+04 -1.52186e+04 -1.26725e+05 3.16050e+04 -9.51195e+04 Temperature Pressure (bar) Constr. rmsd 3.02317e+02 3.79780e+01 1.88358e-04 DD step 6088999 load imb.: force 23.7% Step Time Lambda 6089000 121780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98456e+03 1.23902e+04 1.75029e+01 5.20303e+01 -9.07891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50841e+04 -1.51930e+04 -1.25622e+05 3.13408e+04 -9.42810e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 -1.37424e+01 1.83625e-04 DD step 6089499 load imb.: force 22.1% Step Time Lambda 6089500 121790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87949e+03 1.21108e+04 2.46385e+01 7.08083e+01 -9.04995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45736e+04 -1.51110e+04 -1.25098e+05 3.08616e+04 -9.42367e+04 Temperature Pressure (bar) Constr. rmsd 2.95206e+02 3.35747e+01 1.97270e-04 DD step 6089999 load imb.: force 17.9% Step Time Lambda 6090000 121800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98409e+03 1.23447e+04 2.48214e+01 7.26410e+01 -9.04786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51376e+04 -1.52908e+04 -1.25481e+05 3.12069e+04 -9.42738e+04 Temperature Pressure (bar) Constr. rmsd 2.98510e+02 -9.57841e+01 1.82852e-04 DD step 6090499 load imb.: force 18.9% Step Time Lambda 6090500 121810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08027e+03 1.21860e+04 3.75701e+01 5.15366e+01 -9.16569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46994e+04 -1.51466e+04 -1.26147e+05 3.13913e+04 -9.47562e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 -5.28644e+01 1.89819e-04 DD step 6090999 load imb.: force 22.6% Step Time Lambda 6091000 121820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02217e+03 1.22956e+04 2.49519e+01 7.09431e+01 -9.13936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49138e+04 -1.52703e+04 -1.26164e+05 3.15376e+04 -9.46264e+04 Temperature Pressure (bar) Constr. rmsd 3.01672e+02 8.71904e+01 1.98268e-04 DD step 6091499 load imb.: force 17.3% Step Time Lambda 6091500 121830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09487e+03 1.24290e+04 2.25227e+01 6.02325e+01 -9.08929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55081e+04 -1.52723e+04 -1.26067e+05 3.14653e+04 -9.46015e+04 Temperature Pressure (bar) Constr. rmsd 3.00981e+02 6.72918e+01 1.93359e-04 DD step 6091999 load imb.: force 22.0% Step Time Lambda 6092000 121840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89483e+03 1.23146e+04 2.69446e+01 8.00396e+01 -9.06690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48628e+04 -1.52096e+04 -1.25425e+05 3.12612e+04 -9.41639e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 -4.52841e+01 2.02210e-04 DD step 6092499 load imb.: force 22.4% Step Time Lambda 6092500 121850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99339e+03 1.21468e+04 4.44670e+01 6.51957e+01 -9.10599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45408e+04 -1.50932e+04 -1.25444e+05 3.10396e+04 -9.44044e+04 Temperature Pressure (bar) Constr. rmsd 2.96909e+02 -3.99572e+01 1.92519e-04 DD step 6092999 load imb.: force 19.6% Step Time Lambda 6093000 121860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03610e+03 1.24292e+04 4.77580e+01 5.82474e+01 -9.11746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52839e+04 -1.52687e+04 -1.26156e+05 3.14378e+04 -9.47181e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 2.08097e+01 2.03869e-04 DD step 6093499 load imb.: force 20.9% Step Time Lambda 6093500 121870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17175e+03 1.20805e+04 1.89416e+01 6.35964e+01 -9.14602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40960e+04 -1.52096e+04 -1.25431e+05 3.10736e+04 -9.43574e+04 Temperature Pressure (bar) Constr. rmsd 2.97234e+02 -2.43694e+00 1.86386e-04 DD step 6093999 load imb.: force 21.5% Step Time Lambda 6094000 121880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06085e+03 1.21920e+04 2.47118e+01 4.63190e+01 -9.06039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47843e+04 -1.51974e+04 -1.25262e+05 3.15514e+04 -9.37103e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 -4.65888e+01 1.91235e-04 DD step 6094499 load imb.: force 20.2% Step Time Lambda 6094500 121890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05316e+03 1.21958e+04 2.69747e+01 7.76224e+01 -9.05817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49096e+04 -1.52736e+04 -1.25411e+05 3.16474e+04 -9.37639e+04 Temperature Pressure (bar) Constr. rmsd 3.02723e+02 8.02175e+01 2.03336e-04 DD step 6094999 load imb.: force 20.0% Step Time Lambda 6095000 121900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06018e+03 1.21435e+04 2.19320e+01 4.45986e+01 -9.09467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49351e+04 -1.52886e+04 -1.25900e+05 3.11994e+04 -9.47007e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 -6.59127e+01 1.80340e-04 DD step 6095499 load imb.: force 22.5% Step Time Lambda 6095500 121910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99688e+03 1.21140e+04 4.07544e+01 7.51760e+01 -9.12638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47228e+04 -1.50928e+04 -1.25852e+05 3.11375e+04 -9.47150e+04 Temperature Pressure (bar) Constr. rmsd 2.97845e+02 -5.57346e+01 1.99038e-04 DD step 6095999 load imb.: force 18.3% Step Time Lambda 6096000 121920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07194e+03 1.25777e+04 4.74639e+01 6.83563e+01 -9.10570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52708e+04 -1.53892e+04 -1.25952e+05 3.12915e+04 -9.46601e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 6.83080e+01 1.99536e-04 DD step 6096499 load imb.: force 22.0% Step Time Lambda 6096500 121930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11840e+03 1.20453e+04 2.13969e+01 6.86211e+01 -9.11208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52109e+04 -1.52359e+04 -1.26314e+05 3.13372e+04 -9.49767e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 3.59404e+01 1.96523e-04 DD step 6096999 load imb.: force 24.2% Step Time Lambda 6097000 121940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09617e+03 1.22558e+04 3.58348e+01 7.06342e+01 -9.10624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45246e+04 -1.52719e+04 -1.25400e+05 3.17937e+04 -9.36066e+04 Temperature Pressure (bar) Constr. rmsd 3.04122e+02 1.56124e+01 1.91523e-04 DD step 6097499 load imb.: force 18.5% Step Time Lambda 6097500 121950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11425e+03 1.22660e+04 4.18516e+01 6.96222e+01 -9.14413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49164e+04 -1.52795e+04 -1.26145e+05 3.12648e+04 -9.48806e+04 Temperature Pressure (bar) Constr. rmsd 2.99063e+02 6.79481e+01 1.91031e-04 DD step 6097999 load imb.: force 20.3% Step Time Lambda 6098000 121960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16570e+03 1.22034e+04 3.86314e+01 7.46845e+01 -9.19743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41747e+04 -1.51683e+04 -1.25835e+05 3.15758e+04 -9.42591e+04 Temperature Pressure (bar) Constr. rmsd 3.02038e+02 -1.72129e+01 1.87224e-04 DD step 6098499 load imb.: force 21.4% Step Time Lambda 6098500 121970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92358e+03 1.22640e+04 4.43786e+01 6.43449e+01 -9.15192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43532e+04 -1.52480e+04 -1.25824e+05 3.14509e+04 -9.43732e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 -4.25407e+01 1.96148e-04 DD step 6098999 load imb.: force 17.5% Step Time Lambda 6099000 121980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02323e+03 1.23735e+04 3.43435e+01 8.55118e+01 -9.11485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47698e+04 -1.52306e+04 -1.25632e+05 3.09136e+04 -9.47187e+04 Temperature Pressure (bar) Constr. rmsd 2.95703e+02 5.25555e+01 1.95979e-04 DD step 6099499 load imb.: force 18.6% Step Time Lambda 6099500 121990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86728e+03 1.21117e+04 3.85656e+01 7.66557e+01 -9.08182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47049e+04 -1.52230e+04 -1.25652e+05 3.11962e+04 -9.44557e+04 Temperature Pressure (bar) Constr. rmsd 2.98407e+02 1.13978e+01 1.97189e-04 DD step 6099999 load imb.: force 19.2% Step Time Lambda 6100000 122000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03572e+03 1.22685e+04 3.78851e+01 5.81954e+01 -9.12070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48200e+04 -1.51905e+04 -1.25817e+05 3.10966e+04 -9.47206e+04 Temperature Pressure (bar) Constr. rmsd 2.97454e+02 1.18571e+01 2.11020e-04 DD step 6100499 load imb.: force 19.9% Step Time Lambda 6100500 122010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18428e+03 1.23231e+04 2.53984e+01 5.54085e+01 -9.10392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50656e+04 -1.54600e+04 -1.25977e+05 3.16645e+04 -9.43123e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 -4.73622e+01 1.95564e-04 DD step 6100999 load imb.: force 22.9% Step Time Lambda 6101000 122020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13117e+03 1.21758e+04 3.74421e+01 7.23581e+01 -9.07234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41309e+04 -1.51453e+04 -1.24583e+05 3.13275e+04 -9.32553e+04 Temperature Pressure (bar) Constr. rmsd 2.99663e+02 -8.90851e+01 1.90877e-04 DD step 6101499 load imb.: force 23.2% Step Time Lambda 6101500 122030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97656e+03 1.23383e+04 3.34209e+01 7.02402e+01 -9.12888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44848e+04 -1.52803e+04 -1.25635e+05 3.15738e+04 -9.40617e+04 Temperature Pressure (bar) Constr. rmsd 3.02018e+02 -1.03472e+02 1.98037e-04 DD step 6101999 load imb.: force 21.7% Step Time Lambda 6102000 122040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20390e+03 1.21668e+04 3.08169e+01 5.54157e+01 -9.06121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46122e+04 -1.52218e+04 -1.24989e+05 3.16882e+04 -9.33010e+04 Temperature Pressure (bar) Constr. rmsd 3.03113e+02 7.64238e+01 2.01842e-04 DD step 6102499 load imb.: force 23.4% Step Time Lambda 6102500 122050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00547e+03 1.20151e+04 4.16780e+01 8.74566e+01 -9.11247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41560e+04 -1.50627e+04 -1.25194e+05 3.11201e+04 -9.40735e+04 Temperature Pressure (bar) Constr. rmsd 2.97679e+02 8.26336e+00 1.91711e-04 DD step 6102999 load imb.: force 23.0% Step Time Lambda 6103000 122060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93783e+03 1.23347e+04 2.94657e+01 7.09037e+01 -9.12010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47999e+04 -1.52696e+04 -1.25897e+05 3.14827e+04 -9.44148e+04 Temperature Pressure (bar) Constr. rmsd 3.01147e+02 2.47961e+01 1.92147e-04 DD step 6103499 load imb.: force 23.1% Step Time Lambda 6103500 122070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32551e+03 1.21302e+04 3.51742e+01 6.88067e+01 -9.09412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44625e+04 -1.53567e+04 -1.25201e+05 3.13261e+04 -9.38745e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 7.29035e+01 1.95359e-04 DD step 6103999 load imb.: force 22.5% Step Time Lambda 6104000 122080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10663e+03 1.21577e+04 2.67854e+01 7.72047e+01 -9.11260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43031e+04 -1.51371e+04 -1.25198e+05 3.13309e+04 -9.38670e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 8.29323e+01 1.94635e-04 DD step 6104499 load imb.: force 25.9% Step Time Lambda 6104500 122090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16987e+03 1.20975e+04 3.48063e+01 6.50019e+01 -9.12207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40697e+04 -1.51688e+04 -1.25092e+05 3.13439e+04 -9.37481e+04 Temperature Pressure (bar) Constr. rmsd 2.99820e+02 -9.20266e+00 1.96613e-04 DD step 6104999 load imb.: force 22.4% Step Time Lambda 6105000 122100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00485e+03 1.22308e+04 5.03524e+01 5.03685e+01 -9.12422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46890e+04 -1.51269e+04 -1.25722e+05 3.12776e+04 -9.44442e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 5.73134e+01 2.04060e-04 DD step 6105499 load imb.: force 19.8% Step Time Lambda 6105500 122110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18723e+03 1.21579e+04 3.88966e+01 6.39797e+01 -9.08555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50483e+04 -1.52787e+04 -1.25735e+05 3.18648e+04 -9.38698e+04 Temperature Pressure (bar) Constr. rmsd 3.04802e+02 1.36150e+02 2.05749e-04 DD step 6105999 load imb.: force 20.7% Step Time Lambda 6106000 122120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17252e+03 1.24502e+04 2.41926e+01 7.04876e+01 -9.09721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49199e+04 -1.52434e+04 -1.25418e+05 3.18852e+04 -9.35329e+04 Temperature Pressure (bar) Constr. rmsd 3.04997e+02 2.32102e+01 1.95725e-04 DD step 6106499 load imb.: force 21.1% Step Time Lambda 6106500 122130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27554e+03 1.23889e+04 2.67114e+01 6.64732e+01 -9.15018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46465e+04 -1.52053e+04 -1.25596e+05 3.16519e+04 -9.39442e+04 Temperature Pressure (bar) Constr. rmsd 3.02766e+02 1.03973e+02 1.99321e-04 DD step 6106999 load imb.: force 19.5% Step Time Lambda 6107000 122140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23518e+03 1.22768e+04 3.06554e+01 6.13367e+01 -9.14104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51590e+04 -1.52632e+04 -1.26229e+05 3.13897e+04 -9.48390e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 -3.09850e+01 1.90627e-04 DD step 6107499 load imb.: force 19.2% Step Time Lambda 6107500 122150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95663e+03 1.21729e+04 1.84324e+01 7.60250e+01 -9.10492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40819e+04 -1.51039e+04 -1.25011e+05 3.12726e+04 -9.37384e+04 Temperature Pressure (bar) Constr. rmsd 2.99138e+02 -2.02660e+01 2.05873e-04 DD step 6107999 load imb.: force 18.7% Step Time Lambda 6108000 122160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81799e+03 1.22143e+04 2.41868e+01 3.75644e+01 -9.09311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47740e+04 -1.51605e+04 -1.25772e+05 3.14812e+04 -9.42904e+04 Temperature Pressure (bar) Constr. rmsd 3.01133e+02 -6.05771e+01 1.93493e-04 DD step 6108499 load imb.: force 20.1% Step Time Lambda 6108500 122170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11714e+03 1.23321e+04 2.75299e+01 7.52628e+01 -9.13104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47817e+04 -1.53677e+04 -1.25908e+05 3.19375e+04 -9.39703e+04 Temperature Pressure (bar) Constr. rmsd 3.05497e+02 1.73661e+01 2.09404e-04 DD step 6108999 load imb.: force 20.1% Step Time Lambda 6109000 122180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15704e+03 1.21771e+04 3.69881e+01 4.92405e+01 -9.12874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49639e+04 -1.52498e+04 -1.26081e+05 3.16890e+04 -9.43916e+04 Temperature Pressure (bar) Constr. rmsd 3.03121e+02 3.50493e+01 2.07998e-04 DD step 6109499 load imb.: force 17.6% Step Time Lambda 6109500 122190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10473e+03 1.22190e+04 4.14318e+01 6.54666e+01 -9.04790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49538e+04 -1.52930e+04 -1.25295e+05 3.14012e+04 -9.38940e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 1.24823e+01 1.98525e-04 DD step 6109999 load imb.: force 22.4% Step Time Lambda 6110000 122200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34145e+03 1.22255e+04 4.03172e+01 6.32956e+01 -9.10138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51474e+04 -1.53265e+04 -1.25817e+05 3.13474e+04 -9.44697e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 9.33654e+01 1.98743e-04 DD step 6110499 load imb.: force 20.5% Step Time Lambda 6110500 122210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10705e+03 1.20453e+04 2.94143e+01 6.15621e+01 -9.15726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37896e+04 -1.51702e+04 -1.25289e+05 3.14644e+04 -9.38247e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 -9.41557e+01 2.04504e-04 DD step 6110999 load imb.: force 21.5% Step Time Lambda 6111000 122220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98413e+03 1.22098e+04 4.76773e+01 5.85189e+01 -9.08132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49001e+04 -1.52729e+04 -1.25686e+05 3.15516e+04 -9.41345e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 -1.65416e+01 1.88556e-04 DD step 6111499 load imb.: force 20.2% Step Time Lambda 6111500 122230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08571e+03 1.23287e+04 4.77874e+01 7.08055e+01 -9.12870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52962e+04 -1.53078e+04 -1.26358e+05 3.11295e+04 -9.52285e+04 Temperature Pressure (bar) Constr. rmsd 2.97769e+02 -2.79740e+01 1.95259e-04 DD step 6111999 load imb.: force 18.6% Step Time Lambda 6112000 122240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96047e+03 1.22121e+04 1.65232e+01 7.00518e+01 -9.10187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45616e+04 -1.51065e+04 -1.25428e+05 3.15102e+04 -9.39174e+04 Temperature Pressure (bar) Constr. rmsd 3.01410e+02 -3.97478e+01 2.00779e-04 DD step 6112499 load imb.: force 18.8% Step Time Lambda 6112500 122250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13855e+03 1.20741e+04 3.02183e+01 7.56829e+01 -9.11721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42669e+04 -1.51893e+04 -1.25310e+05 3.11903e+04 -9.41195e+04 Temperature Pressure (bar) Constr. rmsd 2.98350e+02 -5.18924e+01 2.03796e-04 DD step 6112999 load imb.: force 19.7% Step Time Lambda 6113000 122260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93548e+03 1.23146e+04 3.37478e+01 6.85639e+01 -9.07418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46402e+04 -1.53225e+04 -1.25352e+05 3.12408e+04 -9.41112e+04 Temperature Pressure (bar) Constr. rmsd 2.98834e+02 -7.85620e+01 1.92865e-04 DD step 6113499 load imb.: force 22.3% Step Time Lambda 6113500 122270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31795e+03 1.22493e+04 3.57041e+01 5.71435e+01 -9.13330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51971e+04 -1.52505e+04 -1.26121e+05 3.16023e+04 -9.45184e+04 Temperature Pressure (bar) Constr. rmsd 3.02291e+02 -3.75654e+01 1.80185e-04 DD step 6113999 load imb.: force 23.5% Step Time Lambda 6114000 122280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19041e+03 1.21998e+04 3.98267e+01 7.61904e+01 -9.13551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43508e+04 -1.52740e+04 -1.25474e+05 3.12412e+04 -9.42325e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 6.18065e+01 1.93693e-04 DD step 6114499 load imb.: force 22.2% Step Time Lambda 6114500 122290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05515e+03 1.23420e+04 2.83159e+01 6.52126e+01 -9.16452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44899e+04 -1.52076e+04 -1.25852e+05 3.16254e+04 -9.42266e+04 Temperature Pressure (bar) Constr. rmsd 3.02512e+02 -3.64543e+01 1.97449e-04 DD step 6114999 load imb.: force 23.9% Step Time Lambda 6115000 122300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10628e+03 1.20799e+04 3.26463e+01 5.46749e+01 -9.09002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49668e+04 -1.51551e+04 -1.25749e+05 3.14639e+04 -9.42847e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 8.11250e+01 1.91075e-04 DD step 6115499 load imb.: force 25.9% Step Time Lambda 6115500 122310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92834e+03 1.21115e+04 4.36275e+01 7.01391e+01 -9.13182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51055e+04 -1.51314e+04 -1.26401e+05 3.12007e+04 -9.52008e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 1.76246e+00 1.78673e-04 DD step 6115999 load imb.: force 19.9% Step Time Lambda 6116000 122320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05344e+03 1.23184e+04 3.42259e+01 7.11546e+01 -9.13415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48557e+04 -1.53203e+04 -1.26040e+05 3.14757e+04 -9.45645e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 6.37533e+01 1.96640e-04 DD step 6116499 load imb.: force 22.0% Step Time Lambda 6116500 122330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11779e+03 1.22683e+04 3.36088e+01 7.25573e+01 -9.08962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50644e+04 -1.52957e+04 -1.25764e+05 3.16845e+04 -9.40797e+04 Temperature Pressure (bar) Constr. rmsd 3.03077e+02 4.11399e+01 1.97543e-04 DD step 6116999 load imb.: force 18.4% Step Time Lambda 6117000 122340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07934e+03 1.23281e+04 3.83500e+01 8.26597e+01 -9.14835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50707e+04 -1.52651e+04 -1.26291e+05 3.11988e+04 -9.50921e+04 Temperature Pressure (bar) Constr. rmsd 2.98432e+02 4.95549e+01 1.85711e-04 DD step 6117499 load imb.: force 18.4% Step Time Lambda 6117500 122350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02611e+03 1.24610e+04 4.05545e+01 8.31253e+01 -9.15498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55241e+04 -1.52878e+04 -1.26751e+05 3.12072e+04 -9.55436e+04 Temperature Pressure (bar) Constr. rmsd 2.98512e+02 1.06105e+02 1.87301e-04 DD step 6117999 load imb.: force 25.2% Step Time Lambda 6118000 122360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16362e+03 1.25098e+04 3.81402e+01 7.17174e+01 -9.12628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49179e+04 -1.53605e+04 -1.25758e+05 3.16414e+04 -9.41166e+04 Temperature Pressure (bar) Constr. rmsd 3.02665e+02 2.24828e+01 1.98022e-04 DD step 6118499 load imb.: force 21.1% Step Time Lambda 6118500 122370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10580e+03 1.21641e+04 5.00932e+01 4.14224e+01 -9.11186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48388e+04 -1.51782e+04 -1.25774e+05 3.14220e+04 -9.43521e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 -6.82303e+01 1.92131e-04 DD step 6118999 load imb.: force 24.6% Step Time Lambda 6119000 122380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13581e+03 1.24033e+04 3.67550e+01 6.82014e+01 -9.12673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47322e+04 -1.54229e+04 -1.25778e+05 3.13177e+04 -9.44605e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 -4.22841e+00 1.99367e-04 DD step 6119499 load imb.: force 24.4% Step Time Lambda 6119500 122390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94120e+03 1.22755e+04 3.96705e+01 6.08566e+01 -9.13766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46105e+04 -1.53002e+04 -1.25970e+05 3.13214e+04 -9.46486e+04 Temperature Pressure (bar) Constr. rmsd 2.99604e+02 1.99251e+01 1.90843e-04 DD step 6119999 load imb.: force 22.9% Step Time Lambda 6120000 122400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92072e+03 1.23015e+04 4.18106e+01 6.17342e+01 -9.11132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50470e+04 -1.52109e+04 -1.26045e+05 3.11420e+04 -9.49034e+04 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 2.78478e+01 1.91163e-04 DD step 6120499 load imb.: force 22.5% Step Time Lambda 6120500 122410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10661e+03 1.22433e+04 5.55458e+01 7.43269e+01 -9.09840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50569e+04 -1.52872e+04 -1.25848e+05 3.12047e+04 -9.46436e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 1.79428e+01 2.06562e-04 DD step 6120999 load imb.: force 19.8% Step Time Lambda 6121000 122420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06370e+03 1.20329e+04 5.27186e+01 6.51766e+01 -9.14365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39082e+04 -1.51772e+04 -1.25307e+05 3.09232e+04 -9.43842e+04 Temperature Pressure (bar) Constr. rmsd 2.95796e+02 -9.42508e+00 1.91591e-04 DD step 6121499 load imb.: force 18.1% Step Time Lambda 6121500 122430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23484e+03 1.21891e+04 5.07292e+01 6.05283e+01 -9.09612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47691e+04 -1.52468e+04 -1.25442e+05 3.14058e+04 -9.40360e+04 Temperature Pressure (bar) Constr. rmsd 3.00412e+02 -1.75050e+01 1.90502e-04 DD step 6121999 load imb.: force 19.9% Step Time Lambda 6122000 122440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90451e+03 1.23307e+04 4.99554e+01 6.76578e+01 -9.13727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48410e+04 -1.52485e+04 -1.26109e+05 3.11445e+04 -9.49649e+04 Temperature Pressure (bar) Constr. rmsd 2.97912e+02 5.38408e+01 1.91195e-04 DD step 6122499 load imb.: force 19.8% Step Time Lambda 6122500 122450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09527e+03 1.22487e+04 4.24556e+01 6.36830e+01 -9.15228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47000e+04 -1.53364e+04 -1.26109e+05 3.19675e+04 -9.41416e+04 Temperature Pressure (bar) Constr. rmsd 3.05785e+02 8.32389e+00 2.02273e-04 DD step 6122999 load imb.: force 19.2% Step Time Lambda 6123000 122460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21593e+03 1.21354e+04 2.82860e+01 4.89389e+01 -9.08963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45085e+04 -1.52066e+04 -1.25183e+05 3.18017e+04 -9.33812e+04 Temperature Pressure (bar) Constr. rmsd 3.04199e+02 -2.13216e+01 1.96473e-04 DD step 6123499 load imb.: force 16.8% Step Time Lambda 6123500 122470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19428e+03 1.22551e+04 3.02157e+01 5.52909e+01 -9.10782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45889e+04 -1.53540e+04 -1.25486e+05 3.08799e+04 -9.46064e+04 Temperature Pressure (bar) Constr. rmsd 2.95381e+02 3.88203e+01 2.00182e-04 DD step 6123999 load imb.: force 21.6% Step Time Lambda 6124000 122480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91036e+03 1.23237e+04 3.33528e+01 6.13145e+01 -9.05766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47666e+04 -1.52578e+04 -1.25272e+05 3.15471e+04 -9.37252e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 -2.56960e+00 2.02172e-04 DD step 6124499 load imb.: force 26.0% Step Time Lambda 6124500 122490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10760e+03 1.22279e+04 2.09411e+01 6.01686e+01 -9.10455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59492e+04 -1.53023e+04 -1.26880e+05 3.12618e+04 -9.56186e+04 Temperature Pressure (bar) Constr. rmsd 2.99034e+02 -2.10468e+01 1.92657e-04 DD step 6124999 load imb.: force 17.5% Step Time Lambda 6125000 122500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21995e+03 1.22085e+04 4.17017e+01 8.58131e+01 -9.07153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51995e+04 -1.52283e+04 -1.25587e+05 3.13222e+04 -9.42650e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 1.87411e+01 1.93834e-04 DD step 6125499 load imb.: force 22.7% Step Time Lambda 6125500 122510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09735e+03 1.22789e+04 3.20177e+01 6.69158e+01 -9.12407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51684e+04 -1.52955e+04 -1.26229e+05 3.12039e+04 -9.50255e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 -5.49619e+01 1.88942e-04 DD step 6125999 load imb.: force 22.3% Step Time Lambda 6126000 122520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27414e+03 1.19653e+04 3.28085e+01 6.96728e+01 -9.14311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40147e+04 -1.51778e+04 -1.25282e+05 3.06435e+04 -9.46383e+04 Temperature Pressure (bar) Constr. rmsd 2.93120e+02 -1.85500e+01 1.81749e-04 DD step 6126499 load imb.: force 19.8% Step Time Lambda 6126500 122530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21717e+03 1.25178e+04 2.65320e+01 6.64670e+01 -9.12798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50920e+04 -1.53597e+04 -1.25903e+05 3.12183e+04 -9.46852e+04 Temperature Pressure (bar) Constr. rmsd 2.98618e+02 -6.41548e+01 1.94801e-04 DD step 6126999 load imb.: force 19.1% Step Time Lambda 6127000 122540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08772e+03 1.23128e+04 2.63529e+01 6.21386e+01 -9.08105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55104e+04 -1.52992e+04 -1.26131e+05 3.12843e+04 -9.48468e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 -1.23578e+01 1.83519e-04 DD step 6127499 load imb.: force 18.9% Step Time Lambda 6127500 122550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13918e+03 1.21341e+04 3.69041e+01 7.32735e+01 -9.03206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46485e+04 -1.51248e+04 -1.24710e+05 3.19678e+04 -9.27425e+04 Temperature Pressure (bar) Constr. rmsd 3.05788e+02 2.55458e+01 1.97138e-04 DD step 6127999 load imb.: force 23.8% Step Time Lambda 6128000 122560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32438e+03 1.24000e+04 4.42274e+01 6.52937e+01 -9.09707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49853e+04 -1.54268e+04 -1.25549e+05 3.14758e+04 -9.40732e+04 Temperature Pressure (bar) Constr. rmsd 3.01081e+02 -8.95678e+01 2.05793e-04 DD step 6128499 load imb.: force 22.1% Step Time Lambda 6128500 122570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02972e+03 1.21303e+04 3.86683e+01 7.89888e+01 -9.12371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47074e+04 -1.52379e+04 -1.25905e+05 3.11625e+04 -9.47421e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 -2.54486e+00 1.92375e-04 DD step 6128999 load imb.: force 22.1% Step Time Lambda 6129000 122580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90723e+03 1.21991e+04 2.96364e+01 5.12815e+01 -9.07072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48161e+04 -1.52991e+04 -1.25635e+05 3.13696e+04 -9.42656e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 -9.12236e+00 2.04035e-04 DD step 6129499 load imb.: force 19.0% Step Time Lambda 6129500 122590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11607e+03 1.21749e+04 4.94257e+01 8.96974e+01 -9.11183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44635e+04 -1.52468e+04 -1.25399e+05 3.18176e+04 -9.35810e+04 Temperature Pressure (bar) Constr. rmsd 3.04351e+02 -1.45765e+02 1.94111e-04 DD step 6129999 load imb.: force 21.3% Step Time Lambda 6130000 122600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20998e+03 1.21374e+04 2.85391e+01 6.30913e+01 -9.10506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51099e+04 -1.53074e+04 -1.26029e+05 3.16599e+04 -9.43690e+04 Temperature Pressure (bar) Constr. rmsd 3.02843e+02 2.93358e+01 1.99900e-04 DD step 6130499 load imb.: force 23.9% Step Time Lambda 6130500 122610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12128e+03 1.22480e+04 2.92768e+01 5.05692e+01 -9.11808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48631e+04 -1.52655e+04 -1.25860e+05 3.12928e+04 -9.45675e+04 Temperature Pressure (bar) Constr. rmsd 2.99331e+02 2.99874e+01 2.00307e-04 DD step 6130999 load imb.: force 19.2% Step Time Lambda 6131000 122620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26338e+03 1.22706e+04 3.92316e+01 4.61949e+01 -9.12157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49068e+04 -1.53176e+04 -1.25821e+05 3.10829e+04 -9.47378e+04 Temperature Pressure (bar) Constr. rmsd 2.97323e+02 5.89086e+01 1.95076e-04 DD step 6131499 load imb.: force 23.6% Step Time Lambda 6131500 122630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11109e+03 1.24316e+04 2.43907e+01 6.20647e+01 -9.13000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48542e+04 -1.53350e+04 -1.25860e+05 3.11252e+04 -9.47348e+04 Temperature Pressure (bar) Constr. rmsd 2.97728e+02 2.67696e+00 1.84368e-04 DD step 6131999 load imb.: force 20.2% Step Time Lambda 6132000 122640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19973e+03 1.20270e+04 3.13425e+01 6.34727e+01 -9.13744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38888e+04 -1.51814e+04 -1.25123e+05 3.18563e+04 -9.32666e+04 Temperature Pressure (bar) Constr. rmsd 3.04721e+02 -1.07514e+02 1.95852e-04 DD step 6132499 load imb.: force 18.7% Step Time Lambda 6132500 122650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02404e+03 1.24897e+04 1.93526e+01 6.96401e+01 -9.04272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49169e+04 -1.53123e+04 -1.25054e+05 3.11731e+04 -9.38806e+04 Temperature Pressure (bar) Constr. rmsd 2.98186e+02 5.23792e+01 2.02190e-04 DD step 6132999 load imb.: force 24.1% Step Time Lambda 6133000 122660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09521e+03 1.23205e+04 3.45735e+01 8.25250e+01 -9.11340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48494e+04 -1.52134e+04 -1.25664e+05 3.15052e+04 -9.41587e+04 Temperature Pressure (bar) Constr. rmsd 3.01363e+02 -1.60570e+01 2.00880e-04 DD step 6133499 load imb.: force 20.3% Step Time Lambda 6133500 122670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05216e+03 1.20386e+04 3.95928e+01 7.08857e+01 -9.10121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45697e+04 -1.50826e+04 -1.25463e+05 3.11542e+04 -9.43090e+04 Temperature Pressure (bar) Constr. rmsd 2.98005e+02 4.93713e+00 1.99431e-04 DD step 6133999 load imb.: force 20.4% Step Time Lambda 6134000 122680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88329e+03 1.21515e+04 4.71376e+01 6.95895e+01 -9.09648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42884e+04 -1.51782e+04 -1.25280e+05 3.11309e+04 -9.41490e+04 Temperature Pressure (bar) Constr. rmsd 2.97782e+02 -4.55127e+01 1.89794e-04 DD step 6134499 load imb.: force 22.5% Step Time Lambda 6134500 122690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06348e+03 1.24137e+04 4.43542e+01 5.99953e+01 -9.15116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49227e+04 -1.52294e+04 -1.26082e+05 3.12816e+04 -9.48005e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 3.14270e+00 1.95300e-04 DD step 6134999 load imb.: force 24.4% Step Time Lambda 6135000 122700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83239e+03 1.21769e+04 5.92629e+01 3.74378e+01 -9.11358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44832e+04 -1.51858e+04 -1.25699e+05 3.13022e+04 -9.43966e+04 Temperature Pressure (bar) Constr. rmsd 2.99420e+02 -4.12380e+01 1.99622e-04 DD step 6135499 load imb.: force 21.7% Step Time Lambda 6135500 122710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98194e+03 1.20483e+04 3.09450e+01 6.85363e+01 -9.12363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46710e+04 -1.51855e+04 -1.25963e+05 3.16300e+04 -9.43330e+04 Temperature Pressure (bar) Constr. rmsd 3.02557e+02 -4.71968e+01 1.96854e-04 DD step 6135999 load imb.: force 25.2% Step Time Lambda 6136000 122720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27609e+03 1.21431e+04 3.01759e+01 6.39691e+01 -9.12833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45735e+04 -1.51522e+04 -1.25496e+05 3.14852e+04 -9.40104e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 4.68420e+01 1.94535e-04 DD step 6136499 load imb.: force 21.0% Step Time Lambda 6136500 122730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91702e+03 1.23084e+04 4.59124e+01 6.02653e+01 -9.06342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47498e+04 -1.52418e+04 -1.25294e+05 3.10504e+04 -9.42438e+04 Temperature Pressure (bar) Constr. rmsd 2.97013e+02 -3.29206e+01 2.01943e-04 DD step 6136999 load imb.: force 25.4% Step Time Lambda 6137000 122740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05769e+03 1.22392e+04 2.40821e+01 6.53597e+01 -9.11189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49653e+04 -1.53262e+04 -1.26024e+05 3.17512e+04 -9.42730e+04 Temperature Pressure (bar) Constr. rmsd 3.03716e+02 8.40227e+01 2.06615e-04 DD step 6137499 load imb.: force 20.5% Step Time Lambda 6137500 122750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04296e+03 1.22789e+04 2.90238e+01 5.60559e+01 -9.06771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45842e+04 -1.52373e+04 -1.25092e+05 3.13118e+04 -9.37799e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 -6.81072e+01 1.98889e-04 DD step 6137999 load imb.: force 23.1% Step Time Lambda 6138000 122760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26125e+03 1.20371e+04 4.32792e+01 6.99464e+01 -9.11337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45265e+04 -1.52352e+04 -1.25484e+05 3.11185e+04 -9.43653e+04 Temperature Pressure (bar) Constr. rmsd 2.97664e+02 9.67294e+00 2.04874e-04 DD step 6138499 load imb.: force 19.1% Step Time Lambda 6138500 122770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80016e+03 1.22138e+04 3.54998e+01 5.94818e+01 -9.14868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46390e+04 -1.52291e+04 -1.26246e+05 3.13770e+04 -9.48690e+04 Temperature Pressure (bar) Constr. rmsd 3.00136e+02 -4.28893e+00 1.98058e-04 DD step 6138999 load imb.: force 20.4% Step Time Lambda 6139000 122780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99988e+03 1.23027e+04 2.51413e+01 7.75281e+01 -9.11772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48224e+04 -1.52356e+04 -1.25830e+05 3.13096e+04 -9.45203e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 -3.57230e+01 1.98206e-04 DD step 6139499 load imb.: force 25.6% Step Time Lambda 6139500 122790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10961e+03 1.21970e+04 2.45166e+01 7.58079e+01 -9.11526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43908e+04 -1.53101e+04 -1.25447e+05 3.17808e+04 -9.36657e+04 Temperature Pressure (bar) Constr. rmsd 3.03999e+02 -3.25170e+01 2.00060e-04 DD step 6139999 load imb.: force 25.4% Step Time Lambda 6140000 122800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10241e+03 1.21362e+04 3.71250e+01 8.33720e+01 -9.11864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40631e+04 -1.51335e+04 -1.25024e+05 3.10721e+04 -9.39518e+04 Temperature Pressure (bar) Constr. rmsd 2.97220e+02 2.37234e+01 1.98669e-04 DD step 6140499 load imb.: force 24.1% Step Time Lambda 6140500 122810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09485e+03 1.21878e+04 4.13775e+01 4.49189e+01 -9.08323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48395e+04 -1.51479e+04 -1.25451e+05 3.12360e+04 -9.42148e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 3.31223e+01 1.90150e-04 DD step 6140999 load imb.: force 24.9% Step Time Lambda 6141000 122820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08984e+03 1.25054e+04 3.68192e+01 6.28844e+01 -9.07386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54916e+04 -1.52701e+04 -1.25805e+05 3.16241e+04 -9.41812e+04 Temperature Pressure (bar) Constr. rmsd 3.02499e+02 6.22327e+01 1.89611e-04 DD step 6141499 load imb.: force 21.4% Step Time Lambda 6141500 122830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02034e+03 1.23915e+04 1.74254e+01 7.37082e+01 -9.19088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49587e+04 -1.53353e+04 -1.26700e+05 3.19736e+04 -9.47262e+04 Temperature Pressure (bar) Constr. rmsd 3.05843e+02 -3.36384e+01 2.09884e-04 DD step 6141999 load imb.: force 21.8% Step Time Lambda 6142000 122840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13349e+03 1.22839e+04 4.95926e+01 6.03688e+01 -9.11926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45788e+04 -1.52735e+04 -1.25518e+05 3.06677e+04 -9.48498e+04 Temperature Pressure (bar) Constr. rmsd 2.93351e+02 -4.41073e+01 1.96796e-04 DD step 6142499 load imb.: force 22.0% Step Time Lambda 6142500 122850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12262e+03 1.23804e+04 3.57311e+01 5.20225e+01 -9.15317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47953e+04 -1.54044e+04 -1.26141e+05 3.14003e+04 -9.47404e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 -7.97599e+01 1.95879e-04 DD step 6142999 load imb.: force 20.9% Step Time Lambda 6143000 122860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06402e+03 1.23706e+04 3.07547e+01 7.86115e+01 -9.12455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47154e+04 -1.52578e+04 -1.25675e+05 3.16083e+04 -9.40664e+04 Temperature Pressure (bar) Constr. rmsd 3.02349e+02 -5.37306e+01 1.91267e-04 DD step 6143499 load imb.: force 22.4% Step Time Lambda 6143500 122870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19266e+03 1.22469e+04 1.92727e+01 5.43219e+01 -9.17293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49816e+04 -1.53117e+04 -1.26510e+05 3.16432e+04 -9.48663e+04 Temperature Pressure (bar) Constr. rmsd 3.02682e+02 4.03709e+01 2.03695e-04 DD step 6143999 load imb.: force 20.8% Step Time Lambda 6144000 122880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01045e+03 1.22300e+04 2.68030e+01 5.32205e+01 -9.06373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48665e+04 -1.52643e+04 -1.25448e+05 3.15954e+04 -9.38522e+04 Temperature Pressure (bar) Constr. rmsd 3.02226e+02 3.87976e+00 1.96194e-04 DD step 6144499 load imb.: force 20.9% Step Time Lambda 6144500 122890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08829e+03 1.21777e+04 2.42517e+01 5.67437e+01 -9.13131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48437e+04 -1.52290e+04 -1.26039e+05 3.13429e+04 -9.46960e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -3.10841e+01 1.89372e-04 DD step 6144999 load imb.: force 21.2% Step Time Lambda 6145000 122900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96213e+03 1.22569e+04 3.29681e+01 6.97020e+01 -9.13036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48333e+04 -1.52845e+04 -1.26100e+05 3.12756e+04 -9.48242e+04 Temperature Pressure (bar) Constr. rmsd 2.99167e+02 -4.11867e+01 1.96223e-04 DD step 6145499 load imb.: force 19.2% Step Time Lambda 6145500 122910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27814e+03 1.21684e+04 3.17936e+01 5.13600e+01 -9.08760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39202e+04 -1.52267e+04 -1.24493e+05 3.11421e+04 -9.33511e+04 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 -5.83108e+01 1.96567e-04 DD step 6145999 load imb.: force 22.3% Step Time Lambda 6146000 122920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99207e+03 1.20842e+04 3.78713e+01 4.68054e+01 -9.13118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52467e+04 -1.51962e+04 -1.26594e+05 3.15403e+04 -9.50535e+04 Temperature Pressure (bar) Constr. rmsd 3.01698e+02 1.13292e+01 1.92224e-04 DD step 6146499 load imb.: force 20.9% Step Time Lambda 6146500 122930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16604e+03 1.23371e+04 2.42244e+01 6.25380e+01 -9.17388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50780e+04 -1.54047e+04 -1.26632e+05 3.12418e+04 -9.53899e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 -2.20776e+01 1.89832e-04 DD step 6146999 load imb.: force 26.0% Step Time Lambda 6147000 122940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94601e+03 1.25521e+04 3.17079e+01 5.82806e+01 -9.13693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55110e+04 -1.54228e+04 -1.26715e+05 3.14732e+04 -9.52418e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 -1.08458e+02 1.99029e-04 DD step 6147499 load imb.: force 19.2% Step Time Lambda 6147500 122950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00192e+03 1.22450e+04 2.59879e+01 4.99713e+01 -9.15282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50992e+04 -1.52872e+04 -1.26592e+05 3.11536e+04 -9.54381e+04 Temperature Pressure (bar) Constr. rmsd 2.98000e+02 -2.75067e+01 2.00687e-04 DD step 6147999 load imb.: force 19.2% Step Time Lambda 6148000 122960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93525e+03 1.22317e+04 1.88710e+01 5.98383e+01 -9.16375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46447e+04 -1.52120e+04 -1.26249e+05 3.14111e+04 -9.48374e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 -2.73294e+01 1.99409e-04 DD step 6148499 load imb.: force 21.5% Step Time Lambda 6148500 122970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11394e+03 1.23623e+04 3.11388e+01 5.95552e+01 -9.10187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54804e+04 -1.54101e+04 -1.26342e+05 3.10107e+04 -9.53315e+04 Temperature Pressure (bar) Constr. rmsd 2.96633e+02 -2.48250e+01 1.90779e-04 DD step 6148999 load imb.: force 19.4% Step Time Lambda 6149000 122980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21588e+03 1.22804e+04 2.43604e+01 6.10492e+01 -9.09082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43912e+04 -1.52293e+04 -1.24947e+05 3.11934e+04 -9.37536e+04 Temperature Pressure (bar) Constr. rmsd 2.98380e+02 9.38467e+00 1.90240e-04 DD step 6149499 load imb.: force 18.6% Step Time Lambda 6149500 122990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07833e+03 1.22889e+04 3.26403e+01 8.33243e+01 -9.10344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46658e+04 -1.52977e+04 -1.25515e+05 3.13819e+04 -9.41328e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 -7.77756e+01 1.96681e-04 DD step 6149999 load imb.: force 20.2% Step Time Lambda 6150000 123000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16345e+03 1.20600e+04 3.37601e+01 5.54455e+01 -9.12623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49343e+04 -1.51523e+04 -1.26036e+05 3.09144e+04 -9.51218e+04 Temperature Pressure (bar) Constr. rmsd 2.95712e+02 3.49399e+01 1.83363e-04 DD step 6150499 load imb.: force 21.6% Step Time Lambda 6150500 123010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14722e+03 1.24566e+04 3.08823e+01 6.60582e+01 -9.10503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.61286e+04 -1.54279e+04 -1.26906e+05 3.13828e+04 -9.55233e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 -6.98323e+01 1.94168e-04 DD step 6150999 load imb.: force 18.3% Step Time Lambda 6151000 123020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13562e+03 1.21638e+04 3.86045e+01 5.40340e+01 -9.07505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56181e+04 -1.52786e+04 -1.26255e+05 3.15349e+04 -9.47202e+04 Temperature Pressure (bar) Constr. rmsd 3.01647e+02 6.97768e+00 1.96884e-04 DD step 6151499 load imb.: force 20.3% Step Time Lambda 6151500 123030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18983e+03 1.22500e+04 3.92464e+01 5.72949e+01 -9.16241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48697e+04 -1.52458e+04 -1.26203e+05 3.17772e+04 -9.44260e+04 Temperature Pressure (bar) Constr. rmsd 3.03965e+02 8.61472e+01 2.02425e-04 DD step 6151999 load imb.: force 20.6% Step Time Lambda 6152000 123040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04162e+03 1.23513e+04 2.14976e+01 7.07944e+01 -9.11181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47540e+04 -1.54398e+04 -1.25827e+05 3.16762e+04 -9.41505e+04 Temperature Pressure (bar) Constr. rmsd 3.02998e+02 -1.27173e+02 1.99488e-04 DD step 6152499 load imb.: force 21.7% Step Time Lambda 6152500 123050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11857e+03 1.24802e+04 2.95894e+01 5.13578e+01 -9.10866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52201e+04 -1.54581e+04 -1.26085e+05 3.21427e+04 -9.39423e+04 Temperature Pressure (bar) Constr. rmsd 3.07461e+02 -3.50553e+01 1.93877e-04 DD step 6152999 load imb.: force 22.7% Step Time Lambda 6153000 123060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28174e+03 1.23347e+04 3.48151e+01 4.99166e+01 -9.10778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53996e+04 -1.54599e+04 -1.26236e+05 3.09485e+04 -9.52876e+04 Temperature Pressure (bar) Constr. rmsd 2.96037e+02 -6.57699e+01 1.86260e-04 DD step 6153499 load imb.: force 20.4% Step Time Lambda 6153500 123070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15273e+03 1.21333e+04 3.97671e+01 8.88071e+01 -9.14149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45968e+04 -1.51983e+04 -1.25795e+05 3.18456e+04 -9.39498e+04 Temperature Pressure (bar) Constr. rmsd 3.04619e+02 -1.74568e+01 2.10603e-04 DD step 6153999 load imb.: force 25.7% Step Time Lambda 6154000 123080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96577e+03 1.22797e+04 4.21718e+01 5.36447e+01 -9.10461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45738e+04 -1.51824e+04 -1.25461e+05 3.14420e+04 -9.40191e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 1.59476e+01 2.11262e-04 DD step 6154499 load imb.: force 23.0% Step Time Lambda 6154500 123090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10032e+03 1.22896e+04 4.38000e+01 6.12560e+01 -9.15291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42936e+04 -1.52038e+04 -1.25532e+05 3.13935e+04 -9.41381e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 4.98311e+01 2.02319e-04 DD step 6154999 load imb.: force 20.2% Step Time Lambda 6155000 123100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08166e+03 1.22069e+04 2.80142e+01 8.91524e+01 -9.10656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51566e+04 -1.52472e+04 -1.26064e+05 3.16346e+04 -9.44290e+04 Temperature Pressure (bar) Constr. rmsd 3.02600e+02 9.74400e+01 2.08477e-04 DD step 6155499 load imb.: force 22.5% Step Time Lambda 6155500 123110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10208e+03 1.20992e+04 2.84154e+01 5.02439e+01 -9.09110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46034e+04 -1.51797e+04 -1.25414e+05 3.09565e+04 -9.44577e+04 Temperature Pressure (bar) Constr. rmsd 2.96114e+02 -2.70427e+01 1.89704e-04 DD step 6155999 load imb.: force 20.4% Step Time Lambda 6156000 123120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19763e+03 1.23209e+04 3.14726e+01 7.52875e+01 -9.18424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50015e+04 -1.53803e+04 -1.26599e+05 3.10813e+04 -9.55176e+04 Temperature Pressure (bar) Constr. rmsd 2.97308e+02 -7.31837e+01 1.86472e-04 DD step 6156499 load imb.: force 21.8% Step Time Lambda 6156500 123130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20382e+03 1.24236e+04 2.47497e+01 7.18858e+01 -9.11481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47857e+04 -1.52475e+04 -1.25457e+05 3.15502e+04 -9.39069e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 -3.41457e+01 2.05834e-04 DD step 6156999 load imb.: force 18.6% Step Time Lambda 6157000 123140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21851e+03 1.21745e+04 2.04105e+01 3.86616e+01 -9.14977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50647e+04 -1.52637e+04 -1.26374e+05 3.19752e+04 -9.43988e+04 Temperature Pressure (bar) Constr. rmsd 3.05858e+02 -6.66189e+01 1.97156e-04 DD step 6157499 load imb.: force 19.2% Step Time Lambda 6157500 123150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37154e+03 1.20796e+04 3.79042e+01 5.66898e+01 -9.11627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44523e+04 -1.52318e+04 -1.25301e+05 3.11329e+04 -9.41682e+04 Temperature Pressure (bar) Constr. rmsd 2.97801e+02 -1.58195e+01 1.91089e-04 DD step 6157999 load imb.: force 25.0% Step Time Lambda 6158000 123160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11851e+03 1.25541e+04 1.67088e+01 8.94974e+01 -9.07514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52969e+04 -1.53355e+04 -1.25605e+05 3.16931e+04 -9.39118e+04 Temperature Pressure (bar) Constr. rmsd 3.03160e+02 5.08000e+00 1.92886e-04 DD step 6158499 load imb.: force 22.7% Step Time Lambda 6158500 123170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22383e+03 1.23261e+04 3.49882e+01 8.80862e+01 -9.12586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50525e+04 -1.54284e+04 -1.26066e+05 3.14843e+04 -9.45822e+04 Temperature Pressure (bar) Constr. rmsd 3.01163e+02 2.48668e+01 1.97879e-04 DD step 6158999 load imb.: force 21.2% Step Time Lambda 6159000 123180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14911e+03 1.23432e+04 3.34906e+01 5.70296e+01 -9.10280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49363e+04 -1.53169e+04 -1.25698e+05 3.13311e+04 -9.43672e+04 Temperature Pressure (bar) Constr. rmsd 2.99697e+02 2.23308e+01 1.95148e-04 DD step 6159499 load imb.: force 20.9% Step Time Lambda 6159500 123190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02256e+03 1.22705e+04 3.06053e+01 5.17287e+01 -9.21908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43438e+04 -1.53389e+04 -1.26498e+05 3.13918e+04 -9.51062e+04 Temperature Pressure (bar) Constr. rmsd 3.00278e+02 -5.40118e+01 2.00247e-04 DD step 6159999 load imb.: force 20.8% Step Time Lambda 6160000 123200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00690e+03 1.21337e+04 2.66810e+01 5.24521e+01 -9.15557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43451e+04 -1.51810e+04 -1.25862e+05 3.11534e+04 -9.47085e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 2.71934e+00 1.98312e-04 DD step 6160499 load imb.: force 17.6% Step Time Lambda 6160500 123210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95492e+03 1.22346e+04 1.78406e+01 6.53260e+01 -9.06786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49853e+04 -1.52290e+04 -1.25620e+05 3.12524e+04 -9.43679e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 3.11058e+01 1.94468e-04 DD step 6160999 load imb.: force 19.3% Step Time Lambda 6161000 123220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11988e+03 1.22503e+04 3.42019e+01 6.62298e+01 -9.12571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50624e+04 -1.53180e+04 -1.26167e+05 3.15507e+04 -9.46162e+04 Temperature Pressure (bar) Constr. rmsd 3.01798e+02 4.38593e+01 1.89415e-04 DD step 6161499 load imb.: force 24.9% Step Time Lambda 6161500 123230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12161e+03 1.22950e+04 3.75500e+01 5.34509e+01 -9.07740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49576e+04 -1.52439e+04 -1.25468e+05 3.15300e+04 -9.39379e+04 Temperature Pressure (bar) Constr. rmsd 3.01600e+02 2.84089e+01 2.02233e-04 DD step 6161999 load imb.: force 20.1% Step Time Lambda 6162000 123240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34821e+03 1.21882e+04 2.64188e+01 9.59306e+01 -9.11209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48462e+04 -1.53918e+04 -1.25700e+05 3.13824e+04 -9.43178e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 5.99058e+01 1.96653e-04 DD step 6162499 load imb.: force 20.1% Step Time Lambda 6162500 123250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04954e+03 1.22027e+04 2.52787e+01 6.18808e+01 -9.08447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47636e+04 -1.52284e+04 -1.25497e+05 3.10340e+04 -9.44632e+04 Temperature Pressure (bar) Constr. rmsd 2.96856e+02 -3.99231e+01 1.96053e-04 DD step 6162999 load imb.: force 17.5% Step Time Lambda 6163000 123260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14558e+03 1.23174e+04 5.03639e+01 6.50781e+01 -9.10307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46665e+04 -1.53477e+04 -1.25466e+05 3.15057e+04 -9.39608e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 -1.46523e+01 1.95160e-04 DD step 6163499 load imb.: force 22.3% Step Time Lambda 6163500 123270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02599e+03 1.24923e+04 4.13753e+01 6.52804e+01 -9.12469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50029e+04 -1.53433e+04 -1.25968e+05 3.16449e+04 -9.43231e+04 Temperature Pressure (bar) Constr. rmsd 3.02699e+02 -4.50160e+01 1.92826e-04 DD step 6163999 load imb.: force 22.9% Step Time Lambda 6164000 123280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14378e+03 1.24274e+04 3.47018e+01 6.28567e+01 -9.09343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44199e+04 -1.53810e+04 -1.25067e+05 3.13799e+04 -9.36866e+04 Temperature Pressure (bar) Constr. rmsd 3.00164e+02 1.17602e+01 1.86718e-04 DD step 6164499 load imb.: force 18.4% Step Time Lambda 6164500 123290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05852e+03 1.23791e+04 2.72762e+01 5.83983e+01 -9.11880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51604e+04 -1.53045e+04 -1.26130e+05 3.15191e+04 -9.46105e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 -1.45072e+01 2.05782e-04 DD step 6164999 load imb.: force 21.5% Step Time Lambda 6165000 123300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99494e+03 1.23368e+04 3.30390e+01 7.25971e+01 -9.14247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47897e+04 -1.53777e+04 -1.26155e+05 3.13289e+04 -9.48258e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 -1.41868e+00 1.97411e-04 DD step 6165499 load imb.: force 18.4% Step Time Lambda 6165500 123310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00749e+03 1.22734e+04 4.20741e+01 5.54029e+01 -9.05599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51382e+04 -1.53163e+04 -1.25636e+05 3.15612e+04 -9.40749e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 4.14989e+01 2.06038e-04 DD step 6165999 load imb.: force 20.7% Step Time Lambda 6166000 123320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24151e+03 1.24477e+04 2.63770e+01 3.91175e+01 -9.08577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53723e+04 -1.54875e+04 -1.25963e+05 3.10914e+04 -9.48713e+04 Temperature Pressure (bar) Constr. rmsd 2.97405e+02 7.31600e+01 1.88668e-04 DD step 6166499 load imb.: force 20.7% Step Time Lambda 6166500 123330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21898e+03 1.20602e+04 4.41972e+01 5.40873e+01 -9.10318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49220e+04 -1.51078e+04 -1.25684e+05 3.17130e+04 -9.39711e+04 Temperature Pressure (bar) Constr. rmsd 3.03350e+02 -5.59253e+00 1.94947e-04 DD step 6166999 load imb.: force 18.5% Step Time Lambda 6167000 123340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02613e+03 1.22751e+04 4.14503e+01 5.61421e+01 -9.07179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50358e+04 -1.54395e+04 -1.25794e+05 3.12670e+04 -9.45273e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 -4.22457e+01 1.89260e-04 DD step 6167499 load imb.: force 22.3% Step Time Lambda 6167500 123350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13070e+03 1.22949e+04 3.16761e+01 7.37093e+01 -9.17126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45296e+04 -1.53363e+04 -1.26048e+05 3.14396e+04 -9.46079e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 -4.60168e+01 1.85942e-04 DD step 6167999 load imb.: force 23.4% Step Time Lambda 6168000 123360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04678e+03 1.22951e+04 3.47120e+01 6.55278e+01 -9.15798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49060e+04 -1.53580e+04 -1.26402e+05 3.11690e+04 -9.52328e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 -1.56088e+01 2.05604e-04 DD step 6168499 load imb.: force 22.5% Step Time Lambda 6168500 123370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13772e+03 1.21901e+04 3.42573e+01 5.68725e+01 -9.11031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45870e+04 -1.52116e+04 -1.25483e+05 3.16022e+04 -9.38805e+04 Temperature Pressure (bar) Constr. rmsd 3.02290e+02 2.50145e+00 1.98231e-04 DD step 6168999 load imb.: force 20.0% Step Time Lambda 6169000 123380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97037e+03 1.22494e+04 3.26090e+01 5.53554e+01 -9.10473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46054e+04 -1.53786e+04 -1.25724e+05 3.13113e+04 -9.44122e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 -1.34779e+02 1.91012e-04 DD step 6169499 load imb.: force 20.2% Step Time Lambda 6169500 123390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20516e+03 1.20465e+04 2.54899e+01 4.56162e+01 -9.12764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44180e+04 -1.51993e+04 -1.25571e+05 3.13457e+04 -9.42253e+04 Temperature Pressure (bar) Constr. rmsd 2.99837e+02 -1.12782e+02 1.97982e-04 DD step 6169999 load imb.: force 16.0% Step Time Lambda 6170000 123400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13075e+03 1.24261e+04 3.31735e+01 5.53738e+01 -9.10102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45824e+04 -1.53104e+04 -1.25258e+05 3.14488e+04 -9.38087e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 -7.49706e+01 2.01579e-04 DD step 6170499 load imb.: force 19.1% Step Time Lambda 6170500 123410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16270e+03 1.22120e+04 2.77325e+01 5.13657e+01 -9.15490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44820e+04 -1.52754e+04 -1.25853e+05 3.15818e+04 -9.42708e+04 Temperature Pressure (bar) Constr. rmsd 3.02095e+02 -1.68640e+01 1.99004e-04 DD step 6170999 load imb.: force 23.9% Step Time Lambda 6171000 123420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92262e+03 1.22274e+04 1.90057e+01 5.57380e+01 -9.12486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53004e+04 -1.53747e+04 -1.26699e+05 3.15715e+04 -9.51274e+04 Temperature Pressure (bar) Constr. rmsd 3.01997e+02 5.26132e+01 2.00927e-04 DD step 6171499 load imb.: force 20.1% Step Time Lambda 6171500 123430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94431e+03 1.21749e+04 2.77649e+01 4.47347e+01 -9.12776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47554e+04 -1.51368e+04 -1.25978e+05 3.12144e+04 -9.47637e+04 Temperature Pressure (bar) Constr. rmsd 2.98581e+02 -5.13215e+01 1.93018e-04 DD step 6171999 load imb.: force 24.2% Step Time Lambda 6172000 123440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91144e+03 1.21917e+04 2.36525e+01 7.07704e+01 -9.12567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48116e+04 -1.51172e+04 -1.25988e+05 3.19134e+04 -9.40746e+04 Temperature Pressure (bar) Constr. rmsd 3.05268e+02 -1.16898e+02 1.89576e-04 DD step 6172499 load imb.: force 20.9% Step Time Lambda 6172500 123450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00938e+03 1.21855e+04 1.77807e+01 5.79127e+01 -9.12473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43892e+04 -1.53462e+04 -1.25712e+05 3.14956e+04 -9.42165e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 1.09213e+00 1.93111e-04 DD step 6172999 load imb.: force 19.8% Step Time Lambda 6173000 123460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94944e+03 1.25071e+04 2.32937e+01 7.07866e+01 -9.11784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54457e+04 -1.53600e+04 -1.26434e+05 3.17039e+04 -9.47296e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 2.66668e+01 2.00127e-04 DD step 6173499 load imb.: force 19.1% Step Time Lambda 6173500 123470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13529e+03 1.20572e+04 2.57943e+01 5.03439e+01 -9.09234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47822e+04 -1.51432e+04 -1.25580e+05 3.13771e+04 -9.42030e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 -2.50323e+01 2.05806e-04 DD step 6173999 load imb.: force 17.6% Step Time Lambda 6174000 123480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09813e+03 1.22453e+04 3.25135e+01 4.99052e+01 -9.08751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49922e+04 -1.52867e+04 -1.25728e+05 3.12823e+04 -9.44458e+04 Temperature Pressure (bar) Constr. rmsd 2.99230e+02 -2.18888e+01 1.92021e-04 DD step 6174499 load imb.: force 19.5% Step Time Lambda 6174500 123490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17474e+03 1.22319e+04 2.62865e+01 6.57551e+01 -9.14151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50742e+04 -1.53004e+04 -1.26291e+05 3.14026e+04 -9.48885e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 1.30071e+01 1.99194e-04 DD step 6174999 load imb.: force 19.6% Step Time Lambda 6175000 123500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97690e+03 1.22926e+04 2.79149e+01 9.05489e+01 -9.16566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47652e+04 -1.52080e+04 -1.26242e+05 3.07732e+04 -9.54686e+04 Temperature Pressure (bar) Constr. rmsd 2.94360e+02 -5.85823e+01 1.92535e-04 DD step 6175499 load imb.: force 22.2% Step Time Lambda 6175500 123510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94019e+03 1.21724e+04 1.54395e+01 5.33389e+01 -9.11250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44846e+04 -1.52102e+04 -1.25638e+05 3.13880e+04 -9.42504e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 -8.06696e+01 1.89482e-04 DD step 6175999 load imb.: force 22.0% Step Time Lambda 6176000 123520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94082e+03 1.22963e+04 2.71073e+01 7.88858e+01 -9.11284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46648e+04 -1.52446e+04 -1.25695e+05 3.14686e+04 -9.42261e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 -8.21860e+00 2.13465e-04 DD step 6176499 load imb.: force 20.3% Step Time Lambda 6176500 123530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99012e+03 1.22000e+04 2.73081e+01 6.21279e+01 -9.10592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47610e+04 -1.51464e+04 -1.25687e+05 3.10492e+04 -9.46379e+04 Temperature Pressure (bar) Constr. rmsd 2.97001e+02 -7.58660e+01 1.96969e-04 DD step 6176999 load imb.: force 21.3% Step Time Lambda 6177000 123540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10192e+03 1.19419e+04 3.03417e+01 5.52055e+01 -9.05347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43999e+04 -1.51315e+04 -1.24937e+05 3.11558e+04 -9.37809e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 -1.89441e+01 1.97777e-04 DD step 6177499 load imb.: force 20.9% Step Time Lambda 6177500 123550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98308e+03 1.22698e+04 2.74964e+01 5.12993e+01 -9.08471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42975e+04 -1.52012e+04 -1.25014e+05 3.10758e+04 -9.39383e+04 Temperature Pressure (bar) Constr. rmsd 2.97255e+02 -5.91550e+00 1.84904e-04 DD step 6177999 load imb.: force 20.1% Step Time Lambda 6178000 123560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13702e+03 1.23794e+04 3.59373e+01 9.13585e+01 -9.13563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47763e+04 -1.52453e+04 -1.25734e+05 3.14037e+04 -9.43305e+04 Temperature Pressure (bar) Constr. rmsd 3.00391e+02 2.68111e+01 1.95913e-04 DD step 6178499 load imb.: force 18.4% Step Time Lambda 6178500 123570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09427e+03 1.23665e+04 1.97423e+01 6.44293e+01 -9.07983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50547e+04 -1.53581e+04 -1.25666e+05 3.13130e+04 -9.43531e+04 Temperature Pressure (bar) Constr. rmsd 2.99524e+02 6.73083e+01 2.01127e-04 DD step 6178999 load imb.: force 23.4% Step Time Lambda 6179000 123580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03300e+03 1.22198e+04 2.81007e+01 9.29189e+01 -9.15657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49302e+04 -1.53091e+04 -1.26431e+05 3.20500e+04 -9.43812e+04 Temperature Pressure (bar) Constr. rmsd 3.06574e+02 2.29592e+01 2.00565e-04 DD step 6179499 load imb.: force 18.8% Step Time Lambda 6179500 123590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12373e+03 1.25500e+04 1.45229e+01 6.97512e+01 -9.09486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49930e+04 -1.54379e+04 -1.25621e+05 3.13396e+04 -9.42818e+04 Temperature Pressure (bar) Constr. rmsd 2.99779e+02 -1.60641e+01 2.12684e-04 DD step 6179999 load imb.: force 17.7% Step Time Lambda 6180000 123600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98823e+03 1.20930e+04 2.64443e+01 6.49104e+01 -9.07396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47334e+04 -1.52913e+04 -1.25592e+05 3.14842e+04 -9.41075e+04 Temperature Pressure (bar) Constr. rmsd 3.01162e+02 3.65201e+01 1.90261e-04 DD step 6180499 load imb.: force 17.8% Step Time Lambda 6180500 123610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04253e+03 1.24193e+04 3.71396e+01 6.89104e+01 -9.16389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48384e+04 -1.52126e+04 -1.26122e+05 3.15005e+04 -9.46215e+04 Temperature Pressure (bar) Constr. rmsd 3.01318e+02 -5.99747e+01 2.01063e-04 DD step 6180999 load imb.: force 19.3% Step Time Lambda 6181000 123620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24106e+03 1.24136e+04 4.13753e+01 9.81999e+01 -9.12363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55742e+04 -1.54106e+04 -1.26427e+05 3.14174e+04 -9.50094e+04 Temperature Pressure (bar) Constr. rmsd 3.00523e+02 8.95707e+01 1.92906e-04 DD step 6181499 load imb.: force 26.7% Step Time Lambda 6181500 123630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08612e+03 1.23402e+04 2.52487e+01 5.31744e+01 -9.10770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46157e+04 -1.51801e+04 -1.25368e+05 3.14234e+04 -9.39447e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 2.31223e+01 1.98596e-04 DD step 6181999 load imb.: force 20.8% Step Time Lambda 6182000 123640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36416e+03 1.23823e+04 2.81489e+01 6.75603e+01 -9.17157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49605e+04 -1.54345e+04 -1.26269e+05 3.12797e+04 -9.49889e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 -4.51222e+01 1.99291e-04 DD step 6182499 load imb.: force 17.1% Step Time Lambda 6182500 123650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86868e+03 1.23328e+04 3.22163e+01 6.00793e+01 -9.14645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46174e+04 -1.52486e+04 -1.26037e+05 3.11020e+04 -9.49349e+04 Temperature Pressure (bar) Constr. rmsd 2.97505e+02 -6.32147e+01 1.90996e-04 DD step 6182999 load imb.: force 18.7% Step Time Lambda 6183000 123660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23611e+03 1.22798e+04 4.08485e+01 5.56854e+01 -9.15702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53144e+04 -1.53402e+04 -1.26612e+05 3.09635e+04 -9.56487e+04 Temperature Pressure (bar) Constr. rmsd 2.96181e+02 6.76333e+01 2.12408e-04 DD step 6183499 load imb.: force 20.9% Step Time Lambda 6183500 123670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08862e+03 1.24326e+04 3.16483e+01 5.62708e+01 -9.14263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45656e+04 -1.52720e+04 -1.25655e+05 3.15457e+04 -9.41090e+04 Temperature Pressure (bar) Constr. rmsd 3.01750e+02 -8.88128e+01 2.01532e-04 DD step 6183999 load imb.: force 18.6% Step Time Lambda 6184000 123680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16649e+03 1.22107e+04 2.45885e+01 5.82316e+01 -9.17492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46566e+04 -1.52703e+04 -1.26216e+05 3.11141e+04 -9.51020e+04 Temperature Pressure (bar) Constr. rmsd 2.97621e+02 -4.86757e+01 1.95464e-04 DD step 6184499 load imb.: force 20.1% Step Time Lambda 6184500 123690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97701e+03 1.22942e+04 4.06136e+01 5.32572e+01 -9.17465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47172e+04 -1.52968e+04 -1.26395e+05 3.14631e+04 -9.49324e+04 Temperature Pressure (bar) Constr. rmsd 3.00960e+02 -4.03123e+01 1.96151e-04 DD step 6184999 load imb.: force 18.7% Step Time Lambda 6185000 123700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99585e+03 1.21601e+04 2.94183e+01 4.38321e+01 -9.10858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46042e+04 -1.52222e+04 -1.25683e+05 3.11288e+04 -9.45542e+04 Temperature Pressure (bar) Constr. rmsd 2.97762e+02 -8.50596e+01 1.87795e-04 DD step 6185499 load imb.: force 17.2% Step Time Lambda 6185500 123710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94103e+03 1.21718e+04 2.70531e+01 6.17756e+01 -9.21154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42492e+04 -1.52172e+04 -1.26380e+05 3.12784e+04 -9.51017e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 -3.88064e+01 1.88324e-04 DD step 6185999 load imb.: force 17.4% Step Time Lambda 6186000 123720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91401e+03 1.21351e+04 1.84666e+01 6.81864e+01 -9.14452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46638e+04 -1.51364e+04 -1.26110e+05 3.09809e+04 -9.51288e+04 Temperature Pressure (bar) Constr. rmsd 2.96348e+02 -6.83523e+01 1.86030e-04 DD step 6186499 load imb.: force 17.2% Step Time Lambda 6186500 123730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08070e+03 1.22281e+04 4.09419e+01 4.98685e+01 -9.16618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47759e+04 -1.53679e+04 -1.26406e+05 3.10725e+04 -9.53335e+04 Temperature Pressure (bar) Constr. rmsd 2.97223e+02 -1.18750e+01 1.87021e-04 DD step 6186999 load imb.: force 19.3% Step Time Lambda 6187000 123740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19358e+03 1.22710e+04 2.46382e+01 4.63919e+01 -9.14415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46022e+04 -1.53375e+04 -1.25846e+05 3.10128e+04 -9.48329e+04 Temperature Pressure (bar) Constr. rmsd 2.96653e+02 4.07938e+01 2.03619e-04 DD step 6187499 load imb.: force 18.8% Step Time Lambda 6187500 123750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18747e+03 1.22544e+04 3.78082e+01 6.28071e+01 -9.14186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48851e+04 -1.52272e+04 -1.25988e+05 3.16029e+04 -9.43855e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 -1.86003e+01 1.98139e-04 DD step 6187999 load imb.: force 24.1% Step Time Lambda 6188000 123760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16884e+03 1.22335e+04 3.64608e+01 7.99144e+01 -9.13636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46240e+04 -1.52702e+04 -1.25739e+05 3.14127e+04 -9.43264e+04 Temperature Pressure (bar) Constr. rmsd 3.00478e+02 1.58954e+01 1.95429e-04 DD step 6188499 load imb.: force 19.0% Step Time Lambda 6188500 123770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00796e+03 1.23839e+04 4.19564e+01 6.02484e+01 -9.13721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53796e+04 -1.53283e+04 -1.26586e+05 3.11759e+04 -9.54100e+04 Temperature Pressure (bar) Constr. rmsd 2.98212e+02 -4.05410e+01 1.87480e-04 DD step 6188999 load imb.: force 21.8% Step Time Lambda 6189000 123780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13406e+03 1.22997e+04 3.66730e+01 6.19405e+01 -9.11284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51969e+04 -1.53094e+04 -1.26102e+05 3.14563e+04 -9.46460e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 1.14062e+02 2.01844e-04 DD step 6189499 load imb.: force 16.5% Step Time Lambda 6189500 123790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11589e+03 1.22542e+04 2.85026e+01 5.48564e+01 -9.17436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45942e+04 -1.52920e+04 -1.26176e+05 3.16516e+04 -9.45247e+04 Temperature Pressure (bar) Constr. rmsd 3.02763e+02 -6.68685e+01 1.87428e-04 DD step 6189999 load imb.: force 20.3% Step Time Lambda 6190000 123800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98366e+03 1.22481e+04 2.01827e+01 8.06939e+01 -9.11513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48074e+04 -1.51551e+04 -1.25781e+05 3.14352e+04 -9.43460e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 8.92316e+00 2.14798e-04 DD step 6190499 load imb.: force 20.7% Step Time Lambda 6190500 123810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92975e+03 1.23665e+04 3.48531e+01 9.02055e+01 -9.16457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49931e+04 -1.53240e+04 -1.26541e+05 3.18888e+04 -9.46527e+04 Temperature Pressure (bar) Constr. rmsd 3.05032e+02 -5.21412e+01 1.97964e-04 DD step 6190999 load imb.: force 17.3% Step Time Lambda 6191000 123820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23781e+03 1.24189e+04 3.13592e+01 6.89980e+01 -9.11694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49797e+04 -1.54724e+04 -1.25864e+05 3.13215e+04 -9.45429e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 9.50139e+00 1.93985e-04 DD step 6191499 load imb.: force 22.0% Step Time Lambda 6191500 123830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97594e+03 1.23286e+04 2.94325e+01 6.11005e+01 -9.21232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41715e+04 -1.52204e+04 -1.26120e+05 3.16938e+04 -9.44262e+04 Temperature Pressure (bar) Constr. rmsd 3.03167e+02 -6.27368e+01 1.95344e-04 DD step 6191999 load imb.: force 24.8% Step Time Lambda 6192000 123840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08188e+03 1.22757e+04 3.00694e+01 6.71673e+01 -9.07242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50476e+04 -1.52367e+04 -1.25554e+05 3.17689e+04 -9.37849e+04 Temperature Pressure (bar) Constr. rmsd 3.03885e+02 9.24762e+01 1.93908e-04 DD step 6192499 load imb.: force 16.7% Step Time Lambda 6192500 123850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10790e+03 1.20707e+04 3.73798e+01 8.45827e+01 -9.12873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42613e+04 -1.51936e+04 -1.25442e+05 3.12721e+04 -9.41696e+04 Temperature Pressure (bar) Constr. rmsd 2.99133e+02 -9.49338e+01 2.02328e-04 DD step 6192999 load imb.: force 22.6% Step Time Lambda 6193000 123860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19422e+03 1.21929e+04 2.56311e+01 4.36704e+01 -9.07251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43043e+04 -1.52920e+04 -1.24865e+05 3.15117e+04 -9.33533e+04 Temperature Pressure (bar) Constr. rmsd 3.01425e+02 -5.67488e+01 1.88996e-04 DD step 6193499 load imb.: force 19.8% Step Time Lambda 6193500 123870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98812e+03 1.22682e+04 2.91395e+01 7.61148e+01 -9.14635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42283e+04 -1.51096e+04 -1.25440e+05 3.16325e+04 -9.38073e+04 Temperature Pressure (bar) Constr. rmsd 3.02580e+02 4.66766e+01 2.01661e-04 DD step 6193999 load imb.: force 20.0% Step Time Lambda 6194000 123880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07716e+03 1.20413e+04 3.39236e+01 5.73022e+01 -9.11841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43761e+04 -1.52295e+04 -1.25580e+05 3.17246e+04 -9.38554e+04 Temperature Pressure (bar) Constr. rmsd 3.03461e+02 1.22856e+01 1.94201e-04 DD step 6194499 load imb.: force 20.8% Step Time Lambda 6194500 123890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74991e+03 1.24187e+04 3.58859e+01 6.62455e+01 -9.10471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48807e+04 -1.52214e+04 -1.25878e+05 3.14830e+04 -9.43954e+04 Temperature Pressure (bar) Constr. rmsd 3.01150e+02 3.67760e+00 1.90300e-04 DD step 6194999 load imb.: force 24.1% Step Time Lambda 6195000 123900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02983e+03 1.23817e+04 3.52403e+01 7.24625e+01 -9.08636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52289e+04 -1.53086e+04 -1.25882e+05 3.08489e+04 -9.50330e+04 Temperature Pressure (bar) Constr. rmsd 2.95085e+02 -1.80891e+01 1.89173e-04 DD step 6195499 load imb.: force 21.7% Step Time Lambda 6195500 123910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94052e+03 1.23006e+04 3.82521e+01 5.80945e+01 -9.10358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50540e+04 -1.53440e+04 -1.26096e+05 3.14896e+04 -9.46067e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 -8.97738e+00 1.96275e-04 DD step 6195999 load imb.: force 18.4% Step Time Lambda 6196000 123920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04615e+03 1.23754e+04 3.02572e+01 6.64366e+01 -9.09418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48509e+04 -1.51531e+04 -1.25428e+05 3.14530e+04 -9.39746e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 1.10396e+02 1.94614e-04 DD step 6196499 load imb.: force 21.6% Step Time Lambda 6196500 123930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13997e+03 1.24895e+04 3.71720e+01 4.99920e+01 -9.13253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48648e+04 -1.53188e+04 -1.25792e+05 3.14495e+04 -9.43428e+04 Temperature Pressure (bar) Constr. rmsd 3.00830e+02 4.20476e+01 2.01271e-04 DD step 6196999 load imb.: force 22.6% Step Time Lambda 6197000 123940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91570e+03 1.22749e+04 3.99971e+01 8.86020e+01 -9.06985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45647e+04 -1.52727e+04 -1.25217e+05 3.15103e+04 -9.37063e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 3.09614e+01 1.84369e-04 DD step 6197499 load imb.: force 18.5% Step Time Lambda 6197500 123950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95314e+03 1.22867e+04 3.10827e+01 5.61243e+01 -9.08893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49187e+04 -1.52520e+04 -1.25733e+05 3.15117e+04 -9.42212e+04 Temperature Pressure (bar) Constr. rmsd 3.01425e+02 -5.42874e+01 1.97294e-04 DD step 6197999 load imb.: force 17.9% Step Time Lambda 6198000 123960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02334e+03 1.23853e+04 2.02226e+01 7.78424e+01 -9.14171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47028e+04 -1.53044e+04 -1.25918e+05 3.12473e+04 -9.46702e+04 Temperature Pressure (bar) Constr. rmsd 2.98896e+02 1.26215e+01 1.86674e-04 DD step 6198499 load imb.: force 25.6% Step Time Lambda 6198500 123970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11139e+03 1.23131e+04 2.95708e+01 8.23784e+01 -9.12834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47073e+04 -1.52975e+04 -1.25752e+05 3.18010e+04 -9.39507e+04 Temperature Pressure (bar) Constr. rmsd 3.04192e+02 -4.42191e+01 1.98408e-04 DD step 6198999 load imb.: force 22.4% Step Time Lambda 6199000 123980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21406e+03 1.25653e+04 3.34252e+01 5.30185e+01 -9.11826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49091e+04 -1.53038e+04 -1.25530e+05 3.13168e+04 -9.42130e+04 Temperature Pressure (bar) Constr. rmsd 2.99560e+02 4.44831e+01 1.94770e-04 DD step 6199499 load imb.: force 16.9% Step Time Lambda 6199500 123990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11464e+03 1.21531e+04 2.63436e+01 4.95053e+01 -9.07779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45008e+04 -1.52338e+04 -1.25169e+05 3.18263e+04 -9.33426e+04 Temperature Pressure (bar) Constr. rmsd 3.04434e+02 -7.54984e+01 2.03504e-04 DD step 6199999 load imb.: force 18.9% Step Time Lambda 6200000 124000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04011e+03 1.21695e+04 2.99409e+01 4.86867e+01 -9.09468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55038e+04 -1.53906e+04 -1.26553e+05 3.07938e+04 -9.57592e+04 Temperature Pressure (bar) Constr. rmsd 2.94557e+02 -7.72759e+01 2.01159e-04 DD step 6200499 load imb.: force 18.9% Step Time Lambda 6200500 124010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95572e+03 1.21302e+04 2.88242e+01 6.34729e+01 -9.14120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41032e+04 -1.52069e+04 -1.25544e+05 3.16891e+04 -9.38547e+04 Temperature Pressure (bar) Constr. rmsd 3.03122e+02 -4.53947e+01 2.06033e-04 DD step 6200999 load imb.: force 19.9% Step Time Lambda 6201000 124020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99586e+03 1.24708e+04 3.87712e+01 5.50975e+01 -9.10614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46822e+04 -1.53325e+04 -1.25516e+05 3.10175e+04 -9.44982e+04 Temperature Pressure (bar) Constr. rmsd 2.96697e+02 -2.93582e+01 1.97722e-04 DD step 6201499 load imb.: force 21.1% Step Time Lambda 6201500 124030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01664e+03 1.22236e+04 3.14182e+01 5.90728e+01 -9.06640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49776e+04 -1.52094e+04 -1.25520e+05 3.08720e+04 -9.46482e+04 Temperature Pressure (bar) Constr. rmsd 2.95306e+02 -2.52435e+01 1.87347e-04 DD step 6201999 load imb.: force 21.3% Step Time Lambda 6202000 124040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99684e+03 1.23647e+04 4.18030e+01 5.76765e+01 -9.09897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54260e+04 -1.52450e+04 -1.26200e+05 3.18025e+04 -9.43972e+04 Temperature Pressure (bar) Constr. rmsd 3.04206e+02 -2.43540e+01 2.08535e-04 DD step 6202499 load imb.: force 18.6% Step Time Lambda 6202500 124050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02749e+03 1.21920e+04 3.10944e+01 7.94431e+01 -9.05738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47549e+04 -1.51784e+04 -1.25177e+05 3.08920e+04 -9.42849e+04 Temperature Pressure (bar) Constr. rmsd 2.95497e+02 1.29826e+02 1.89075e-04 DD step 6202999 load imb.: force 19.2% Step Time Lambda 6203000 124060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02802e+03 1.22408e+04 3.14370e+01 3.96193e+01 -9.08908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46538e+04 -1.52278e+04 -1.25433e+05 3.15423e+04 -9.38903e+04 Temperature Pressure (bar) Constr. rmsd 3.01718e+02 -1.06945e+01 1.85429e-04 DD step 6203499 load imb.: force 20.8% Step Time Lambda 6203500 124070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10276e+03 1.22789e+04 4.37104e+01 6.61277e+01 -9.12053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49977e+04 -1.52831e+04 -1.25995e+05 3.14276e+04 -9.45670e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 -7.22739e+00 2.04594e-04 DD step 6203999 load imb.: force 21.5% Step Time Lambda 6204000 124080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20753e+03 1.23941e+04 4.00223e+01 4.67317e+01 -9.17756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48262e+04 -1.52342e+04 -1.26148e+05 3.16211e+04 -9.45265e+04 Temperature Pressure (bar) Constr. rmsd 3.02471e+02 -3.92581e+01 1.93276e-04 DD step 6204499 load imb.: force 24.9% Step Time Lambda 6204500 124090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14902e+03 1.22693e+04 2.56586e+01 7.76013e+01 -9.11238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45881e+04 -1.52757e+04 -1.25466e+05 3.13904e+04 -9.40756e+04 Temperature Pressure (bar) Constr. rmsd 3.00265e+02 -2.66710e+01 1.97105e-04 DD step 6204999 load imb.: force 21.2% Step Time Lambda 6205000 124100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09891e+03 1.23722e+04 3.74831e+01 6.13278e+01 -9.14799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45252e+04 -1.52011e+04 -1.25636e+05 3.13380e+04 -9.42983e+04 Temperature Pressure (bar) Constr. rmsd 2.99763e+02 1.34599e+01 2.02673e-04 DD step 6205499 load imb.: force 19.1% Step Time Lambda 6205500 124110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05452e+03 1.23303e+04 3.68396e+01 6.17211e+01 -9.10591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52579e+04 -1.53078e+04 -1.26141e+05 3.11274e+04 -9.50141e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 1.52331e+01 2.05770e-04 DD step 6205999 load imb.: force 24.3% Step Time Lambda 6206000 124120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98891e+03 1.22901e+04 3.35471e+01 6.97413e+01 -9.10197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50728e+04 -1.53212e+04 -1.26031e+05 3.11009e+04 -9.49304e+04 Temperature Pressure (bar) Constr. rmsd 2.97495e+02 -2.09691e+01 1.99849e-04 DD step 6206499 load imb.: force 19.0% Step Time Lambda 6206500 124130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97325e+03 1.23713e+04 3.64348e+01 6.93169e+01 -9.08257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53146e+04 -1.52166e+04 -1.25907e+05 3.11041e+04 -9.48025e+04 Temperature Pressure (bar) Constr. rmsd 2.97526e+02 1.17999e+02 1.90098e-04 DD step 6206999 load imb.: force 19.8% Step Time Lambda 6207000 124140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98536e+03 1.20295e+04 3.28826e+01 9.79804e+01 -9.11758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40361e+04 -1.49937e+04 -1.25060e+05 3.14168e+04 -9.36431e+04 Temperature Pressure (bar) Constr. rmsd 3.00517e+02 -5.48481e+01 2.04467e-04 DD step 6207499 load imb.: force 18.9% Step Time Lambda 6207500 124150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06523e+03 1.22106e+04 2.48680e+01 6.97405e+01 -9.14178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51099e+04 -1.53046e+04 -1.26462e+05 3.14607e+04 -9.50012e+04 Temperature Pressure (bar) Constr. rmsd 3.00936e+02 -2.26214e+01 2.07324e-04 DD step 6207999 load imb.: force 18.1% Step Time Lambda 6208000 124160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11609e+03 1.22491e+04 1.91575e+01 6.50440e+01 -9.11274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52549e+04 -1.52555e+04 -1.26188e+05 3.14124e+04 -9.47760e+04 Temperature Pressure (bar) Constr. rmsd 3.00475e+02 -6.41429e+01 1.97918e-04 DD step 6208499 load imb.: force 17.8% Step Time Lambda 6208500 124170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16850e+03 1.23688e+04 2.12559e+01 6.95123e+01 -9.11183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49457e+04 -1.51943e+04 -1.25630e+05 3.13965e+04 -9.42337e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 3.26646e+01 1.99788e-04 DD step 6208999 load imb.: force 26.3% Step Time Lambda 6209000 124180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18285e+03 1.22279e+04 2.61081e+01 6.35840e+01 -9.15418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44651e+04 -1.51795e+04 -1.25686e+05 3.13237e+04 -9.43622e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 -1.41441e+01 2.09854e-04 DD step 6209499 load imb.: force 21.6% Step Time Lambda 6209500 124190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10075e+03 1.22434e+04 2.67861e+01 5.81405e+01 -9.07727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52356e+04 -1.52812e+04 -1.25860e+05 3.17719e+04 -9.40886e+04 Temperature Pressure (bar) Constr. rmsd 3.03914e+02 -1.06489e+02 1.96502e-04 DD step 6209999 load imb.: force 25.9% Step Time Lambda 6210000 124200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94742e+03 1.22035e+04 4.62130e+01 6.07705e+01 -9.08184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46731e+04 -1.52145e+04 -1.25448e+05 3.14003e+04 -9.40479e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 7.12549e+01 1.91299e-04 DD step 6210499 load imb.: force 23.3% Step Time Lambda 6210500 124210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11429e+03 1.21031e+04 2.41330e+01 6.43855e+01 -9.17027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48172e+04 -1.50860e+04 -1.26300e+05 3.17602e+04 -9.45398e+04 Temperature Pressure (bar) Constr. rmsd 3.03802e+02 8.42167e+01 2.06891e-04 DD step 6210999 load imb.: force 24.5% Step Time Lambda 6211000 124220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24314e+03 1.21960e+04 2.45484e+01 5.63193e+01 -9.15395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44508e+04 -1.53743e+04 -1.25845e+05 3.11865e+04 -9.46581e+04 Temperature Pressure (bar) Constr. rmsd 2.98314e+02 -3.53860e+01 1.91846e-04 DD step 6211499 load imb.: force 19.7% Step Time Lambda 6211500 124230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09281e+03 1.22452e+04 3.02449e+01 5.82487e+01 -9.16151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46085e+04 -1.52661e+04 -1.26063e+05 3.13061e+04 -9.47571e+04 Temperature Pressure (bar) Constr. rmsd 2.99458e+02 -1.72103e+01 1.90822e-04 DD step 6211999 load imb.: force 21.5% Step Time Lambda 6212000 124240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15215e+03 1.22403e+04 1.47538e+01 7.83469e+01 -9.19414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44894e+04 -1.52568e+04 -1.26202e+05 3.13109e+04 -9.48910e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 2.09240e+01 1.87987e-04 DD step 6212499 load imb.: force 22.2% Step Time Lambda 6212500 124250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18160e+03 1.24442e+04 3.45777e+01 6.35458e+01 -9.15670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46986e+04 -1.53685e+04 -1.25910e+05 3.12041e+04 -9.47061e+04 Temperature Pressure (bar) Constr. rmsd 2.98483e+02 -2.27760e+01 2.02273e-04 DD step 6212999 load imb.: force 22.3% Step Time Lambda 6213000 124260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07096e+03 1.23954e+04 3.57657e+01 5.35634e+01 -9.10194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45651e+04 -1.53171e+04 -1.25346e+05 3.17095e+04 -9.36364e+04 Temperature Pressure (bar) Constr. rmsd 3.03317e+02 -1.56093e+01 2.05787e-04 DD step 6213499 load imb.: force 20.6% Step Time Lambda 6213500 124270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11562e+03 1.23581e+04 3.66706e+01 1.09377e+02 -9.17288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52286e+04 -1.53940e+04 -1.26732e+05 3.13901e+04 -9.53415e+04 Temperature Pressure (bar) Constr. rmsd 3.00262e+02 -7.21174e+01 1.93161e-04 DD step 6213999 load imb.: force 19.4% Step Time Lambda 6214000 124280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01576e+03 1.22638e+04 2.74482e+01 5.53472e+01 -9.10034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47160e+04 -1.52387e+04 -1.25596e+05 3.09821e+04 -9.46136e+04 Temperature Pressure (bar) Constr. rmsd 2.96359e+02 -6.87234e+01 1.91215e-04 DD step 6214499 load imb.: force 17.2% Step Time Lambda 6214500 124290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32429e+03 1.22437e+04 2.63917e+01 6.66009e+01 -9.14040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54054e+04 -1.52957e+04 -1.26444e+05 3.12738e+04 -9.51704e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 2.14942e+01 1.96462e-04 DD step 6214999 load imb.: force 22.5% Step Time Lambda 6215000 124300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99151e+03 1.22277e+04 2.84454e+01 5.33073e+01 -9.13546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48513e+04 -1.50974e+04 -1.26002e+05 3.10825e+04 -9.49198e+04 Temperature Pressure (bar) Constr. rmsd 2.97319e+02 4.62086e+01 2.01766e-04 DD step 6215499 load imb.: force 24.1% Step Time Lambda 6215500 124310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08781e+03 1.21874e+04 3.42334e+01 7.10403e+01 -9.11163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45141e+04 -1.52419e+04 -1.25492e+05 3.11961e+04 -9.42955e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 -4.74192e+01 1.83516e-04 DD step 6215999 load imb.: force 19.4% Step Time Lambda 6216000 124320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12014e+03 1.20308e+04 2.70179e+01 5.92171e+01 -9.16270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45275e+04 -1.52363e+04 -1.26154e+05 3.14558e+04 -9.46979e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 -1.18863e+02 1.88505e-04 DD step 6216499 load imb.: force 19.5% Step Time Lambda 6216500 124330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06087e+03 1.21498e+04 4.49181e+01 6.18817e+01 -9.09360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48741e+04 -1.52635e+04 -1.25756e+05 3.14949e+04 -9.42612e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 -4.64426e+01 1.92797e-04 DD step 6216999 load imb.: force 20.9% Step Time Lambda 6217000 124340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15900e+03 1.23260e+04 2.29398e+01 7.52198e+01 -9.11918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56353e+04 -1.54505e+04 -1.26694e+05 3.15412e+04 -9.51532e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 2.39368e+01 2.01313e-04 DD step 6217499 load imb.: force 22.2% Step Time Lambda 6217500 124350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20564e+03 1.24640e+04 2.42203e+01 5.22824e+01 -9.09435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53132e+04 -1.54170e+04 -1.25928e+05 3.20946e+04 -9.38329e+04 Temperature Pressure (bar) Constr. rmsd 3.07001e+02 6.50461e+01 2.04022e-04 DD step 6217999 load imb.: force 21.8% Step Time Lambda 6218000 124360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96217e+03 1.23094e+04 3.19350e+01 7.39715e+01 -9.10487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44569e+04 -1.52522e+04 -1.25380e+05 3.16132e+04 -9.37671e+04 Temperature Pressure (bar) Constr. rmsd 3.02396e+02 5.13377e+01 2.07553e-04 DD step 6218499 load imb.: force 24.1% Step Time Lambda 6218500 124370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89709e+03 1.21551e+04 2.64767e+01 5.48700e+01 -9.07292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51068e+04 -1.52251e+04 -1.25927e+05 3.11673e+04 -9.47602e+04 Temperature Pressure (bar) Constr. rmsd 2.98130e+02 1.38642e+01 1.91057e-04 DD step 6218999 load imb.: force 21.5% Step Time Lambda 6219000 124380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06255e+03 1.21255e+04 3.00734e+01 6.67309e+01 -9.11020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56466e+04 -1.53118e+04 -1.26776e+05 3.14308e+04 -9.53447e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 -4.19666e+01 1.90759e-04 DD step 6219499 load imb.: force 20.4% Step Time Lambda 6219500 124390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88893e+03 1.20763e+04 3.83247e+01 5.81923e+01 -9.10825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44618e+04 -1.52277e+04 -1.25710e+05 3.12177e+04 -9.44925e+04 Temperature Pressure (bar) Constr. rmsd 2.98612e+02 -3.38496e+01 1.92950e-04 DD step 6219999 load imb.: force 21.7% Step Time Lambda 6220000 124400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01129e+03 1.23529e+04 3.22101e+01 5.96360e+01 -9.11918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48107e+04 -1.53152e+04 -1.25862e+05 3.16393e+04 -9.42223e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 -1.03974e+02 2.05458e-04 DD step 6220499 load imb.: force 23.1% Step Time Lambda 6220500 124410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03982e+03 1.21142e+04 2.11210e+01 6.30277e+01 -9.10378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45801e+04 -1.51918e+04 -1.25571e+05 3.07242e+04 -9.48473e+04 Temperature Pressure (bar) Constr. rmsd 2.93892e+02 -1.06382e+02 1.97999e-04 DD step 6220999 load imb.: force 24.4% Step Time Lambda 6221000 124420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08062e+03 1.23229e+04 1.69542e+01 6.34750e+01 -9.07738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48732e+04 -1.53703e+04 -1.25533e+05 3.12370e+04 -9.42964e+04 Temperature Pressure (bar) Constr. rmsd 2.98797e+02 -5.17439e+01 1.94451e-04 DD step 6221499 load imb.: force 22.3% Step Time Lambda 6221500 124430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09167e+03 1.21611e+04 4.60522e+01 5.93054e+01 -9.12242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43982e+04 -1.52954e+04 -1.25560e+05 3.11067e+04 -9.44529e+04 Temperature Pressure (bar) Constr. rmsd 2.97551e+02 -2.35776e+01 1.95012e-04 DD step 6221999 load imb.: force 24.3% Step Time Lambda 6222000 124440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08687e+03 1.22066e+04 3.25010e+01 3.21887e+01 -9.19157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44502e+04 -1.54346e+04 -1.26442e+05 3.11912e+04 -9.52512e+04 Temperature Pressure (bar) Constr. rmsd 2.98359e+02 8.73627e+00 1.90396e-04 DD step 6222499 load imb.: force 26.5% Step Time Lambda 6222500 124450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09278e+03 1.21527e+04 4.75245e+01 3.91627e+01 -9.10950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47657e+04 -1.52720e+04 -1.25801e+05 3.12728e+04 -9.45278e+04 Temperature Pressure (bar) Constr. rmsd 2.99139e+02 -7.60239e+00 2.05873e-04 DD step 6222999 load imb.: force 19.6% Step Time Lambda 6223000 124460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02732e+03 1.22955e+04 3.26420e+01 6.02160e+01 -9.13031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44146e+04 -1.51082e+04 -1.25410e+05 3.08332e+04 -9.45771e+04 Temperature Pressure (bar) Constr. rmsd 2.94934e+02 -2.37070e+00 1.97671e-04 DD step 6223499 load imb.: force 22.3% Step Time Lambda 6223500 124470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96933e+03 1.18748e+04 4.41652e+01 6.15303e+01 -9.10868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45619e+04 -1.52192e+04 -1.25918e+05 3.13334e+04 -9.45845e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 4.64461e+01 2.06306e-04 DD step 6223999 load imb.: force 20.8% Step Time Lambda 6224000 124480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07945e+03 1.22540e+04 4.47392e+01 5.21490e+01 -9.11403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44612e+04 -1.52172e+04 -1.25388e+05 3.11386e+04 -9.42499e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 -3.65313e+01 2.02129e-04 DD step 6224499 load imb.: force 20.3% Step Time Lambda 6224500 124490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93459e+03 1.21860e+04 4.10201e+01 5.58488e+01 -9.11922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51574e+04 -1.51747e+04 -1.26307e+05 3.09462e+04 -9.53606e+04 Temperature Pressure (bar) Constr. rmsd 2.96016e+02 -3.62075e+01 1.96261e-04 DD step 6224999 load imb.: force 23.8% Step Time Lambda 6225000 124500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98687e+03 1.19089e+04 3.09444e+01 7.85950e+01 -9.09968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41873e+04 -1.51244e+04 -1.25303e+05 3.15777e+04 -9.37255e+04 Temperature Pressure (bar) Constr. rmsd 3.02056e+02 -5.12969e+00 1.90566e-04 DD step 6225499 load imb.: force 20.7% Step Time Lambda 6225500 124510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11235e+03 1.22358e+04 3.53585e+01 6.02992e+01 -9.12913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47626e+04 -1.52332e+04 -1.25843e+05 3.12266e+04 -9.46167e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 5.00703e+01 1.98617e-04 DD step 6225999 load imb.: force 27.9% Step Time Lambda 6226000 124520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07741e+03 1.22272e+04 2.58259e+01 5.46088e+01 -9.09645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49279e+04 -1.52485e+04 -1.25756e+05 3.11108e+04 -9.46450e+04 Temperature Pressure (bar) Constr. rmsd 2.97590e+02 1.34016e+01 1.93916e-04 DD step 6226499 load imb.: force 22.5% Step Time Lambda 6226500 124530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25115e+03 1.21070e+04 3.59467e+01 5.82971e+01 -9.12603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49424e+04 -1.53191e+04 -1.26069e+05 3.16522e+04 -9.44173e+04 Temperature Pressure (bar) Constr. rmsd 3.02768e+02 -2.95822e+00 1.98914e-04 DD step 6226999 load imb.: force 18.0% Step Time Lambda 6227000 124540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98063e+03 1.20884e+04 3.47123e+01 4.64555e+01 -9.12392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41407e+04 -1.50445e+04 -1.25274e+05 3.16328e+04 -9.36415e+04 Temperature Pressure (bar) Constr. rmsd 3.02583e+02 -2.47289e+00 2.01926e-04 DD step 6227499 load imb.: force 23.3% Step Time Lambda 6227500 124550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88645e+03 1.22454e+04 3.13710e+01 8.51113e+01 -9.07384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49193e+04 -1.52259e+04 -1.25635e+05 3.17933e+04 -9.38420e+04 Temperature Pressure (bar) Constr. rmsd 3.04119e+02 -1.73577e+01 2.07113e-04 DD step 6227999 load imb.: force 22.0% Step Time Lambda 6228000 124560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08605e+03 1.22087e+04 3.53131e+01 5.08101e+01 -9.08961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45730e+04 -1.54155e+04 -1.25504e+05 3.15968e+04 -9.39070e+04 Temperature Pressure (bar) Constr. rmsd 3.02238e+02 -6.77675e+01 1.98600e-04 DD step 6228499 load imb.: force 18.0% Step Time Lambda 6228500 124570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04766e+03 1.23379e+04 2.73760e+01 7.94034e+01 -9.14432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50962e+04 -1.54294e+04 -1.26477e+05 3.12736e+04 -9.52029e+04 Temperature Pressure (bar) Constr. rmsd 2.99147e+02 5.37708e+01 1.94440e-04 DD step 6228999 load imb.: force 18.1% Step Time Lambda 6229000 124580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11210e+03 1.23939e+04 3.53068e+01 5.02221e+01 -9.06075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53293e+04 -1.53991e+04 -1.25744e+05 3.11240e+04 -9.46204e+04 Temperature Pressure (bar) Constr. rmsd 2.97717e+02 -9.14928e+01 1.93791e-04 DD step 6229499 load imb.: force 18.9% Step Time Lambda 6229500 124590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11728e+03 1.23970e+04 2.99876e+01 7.56064e+01 -9.09960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47435e+04 -1.53849e+04 -1.25505e+05 3.15751e+04 -9.39295e+04 Temperature Pressure (bar) Constr. rmsd 3.02032e+02 -8.33465e+01 1.90887e-04 DD step 6229999 load imb.: force 22.1% Step Time Lambda 6230000 124600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07219e+03 1.22710e+04 2.95163e+01 5.78080e+01 -9.10729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46842e+04 -1.53010e+04 -1.25628e+05 3.18907e+04 -9.37368e+04 Temperature Pressure (bar) Constr. rmsd 3.05050e+02 7.96527e+00 2.10901e-04 DD step 6230499 load imb.: force 21.3% Step Time Lambda 6230500 124610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84586e+03 1.22834e+04 3.37981e+01 7.82678e+01 -9.04670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49808e+04 -1.53500e+04 -1.25556e+05 3.17706e+04 -9.37858e+04 Temperature Pressure (bar) Constr. rmsd 3.03902e+02 7.94655e+01 1.84390e-04 DD step 6230999 load imb.: force 21.9% Step Time Lambda 6231000 124620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12012e+03 1.22296e+04 1.97181e+01 6.68887e+01 -9.18512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49353e+04 -1.53277e+04 -1.26678e+05 3.14662e+04 -9.52116e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 9.20924e+01 1.96548e-04 DD step 6231499 load imb.: force 24.5% Step Time Lambda 6231500 124630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31706e+03 1.22324e+04 3.93012e+01 5.20027e+01 -9.15389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49663e+04 -1.52962e+04 -1.26161e+05 3.11531e+04 -9.50076e+04 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 -4.88346e+00 1.98823e-04 DD step 6231999 load imb.: force 21.6% Step Time Lambda 6232000 124640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06142e+03 1.22806e+04 3.05841e+01 4.57245e+01 -9.12029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50127e+04 -1.52411e+04 -1.26038e+05 3.17332e+04 -9.43051e+04 Temperature Pressure (bar) Constr. rmsd 3.03544e+02 -5.46273e+01 1.91986e-04 DD step 6232499 load imb.: force 17.1% Step Time Lambda 6232500 124650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90539e+03 1.20852e+04 3.85681e+01 6.45484e+01 -9.13930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45014e+04 -1.52822e+04 -1.26083e+05 3.17126e+04 -9.43702e+04 Temperature Pressure (bar) Constr. rmsd 3.03346e+02 -1.34039e+01 2.04130e-04 DD step 6232999 load imb.: force 25.8% Step Time Lambda 6233000 124660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01701e+03 1.21557e+04 3.05125e+01 7.15423e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43518e+04 -1.51988e+04 -1.25466e+05 3.13982e+04 -9.40680e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 -5.46333e+00 2.00766e-04 DD step 6233499 load imb.: force 28.5% Step Time Lambda 6233500 124670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24727e+03 1.22341e+04 4.57371e+01 5.96161e+01 -9.14222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53299e+04 -1.53737e+04 -1.26539e+05 3.16876e+04 -9.48514e+04 Temperature Pressure (bar) Constr. rmsd 3.03107e+02 9.12490e+01 2.08268e-04 DD step 6233999 load imb.: force 21.1% Step Time Lambda 6234000 124680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11139e+03 1.22060e+04 4.82090e+01 5.77225e+01 -9.11970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52548e+04 -1.53902e+04 -1.26419e+05 3.14188e+04 -9.49999e+04 Temperature Pressure (bar) Constr. rmsd 3.00536e+02 1.16654e+00 1.93970e-04 DD step 6234499 load imb.: force 23.4% Step Time Lambda 6234500 124690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10960e+03 1.23890e+04 3.19864e+01 6.38956e+01 -9.11774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51234e+04 -1.53355e+04 -1.26042e+05 3.14460e+04 -9.45959e+04 Temperature Pressure (bar) Constr. rmsd 3.00796e+02 5.19529e+01 1.95067e-04 DD step 6234999 load imb.: force 25.7% Step Time Lambda 6235000 124700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23263e+03 1.22800e+04 2.31821e+01 1.08607e+02 -9.14751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50105e+04 -1.54607e+04 -1.26302e+05 3.10423e+04 -9.52595e+04 Temperature Pressure (bar) Constr. rmsd 2.96935e+02 3.73063e+01 1.85390e-04 DD step 6235499 load imb.: force 22.6% Step Time Lambda 6235500 124710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05532e+03 1.22831e+04 2.04009e+01 4.61992e+01 -9.10802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51625e+04 -1.52471e+04 -1.26085e+05 3.09950e+04 -9.50899e+04 Temperature Pressure (bar) Constr. rmsd 2.96482e+02 6.70647e+01 1.91553e-04 DD step 6235999 load imb.: force 19.8% Step Time Lambda 6236000 124720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15318e+03 1.21494e+04 3.47741e+01 6.89385e+01 -9.10288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44269e+04 -1.52466e+04 -1.25296e+05 3.12624e+04 -9.40336e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 -1.24883e+01 2.06814e-04 DD step 6236499 load imb.: force 20.9% Step Time Lambda 6236500 124730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23608e+03 1.24316e+04 3.49614e+01 6.03226e+01 -9.07699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54401e+04 -1.54222e+04 -1.25869e+05 3.12303e+04 -9.46389e+04 Temperature Pressure (bar) Constr. rmsd 2.98733e+02 2.53474e+01 1.93485e-04 DD step 6236999 load imb.: force 25.0% Step Time Lambda 6237000 124740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21081e+03 1.21766e+04 3.67213e+01 7.64540e+01 -9.09625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48408e+04 -1.53284e+04 -1.25631e+05 3.09807e+04 -9.46504e+04 Temperature Pressure (bar) Constr. rmsd 2.96345e+02 -4.15177e+01 1.96349e-04 DD step 6237499 load imb.: force 19.5% Step Time Lambda 6237500 124750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91780e+03 1.21498e+04 3.79713e+01 6.18890e+01 -9.12854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47820e+04 -1.52966e+04 -1.26197e+05 3.12077e+04 -9.49889e+04 Temperature Pressure (bar) Constr. rmsd 2.98517e+02 -5.88479e+01 2.02530e-04 DD step 6237999 load imb.: force 21.3% Step Time Lambda 6238000 124760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07779e+03 1.22495e+04 2.87128e+01 7.49410e+01 -9.10507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44768e+04 -1.51196e+04 -1.25216e+05 3.11293e+04 -9.40869e+04 Temperature Pressure (bar) Constr. rmsd 2.97767e+02 -6.83822e+00 1.82663e-04 DD step 6238499 load imb.: force 19.5% Step Time Lambda 6238500 124770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98995e+03 1.21199e+04 2.63508e+01 6.08440e+01 -9.11110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43792e+04 -1.51030e+04 -1.25396e+05 3.11243e+04 -9.42719e+04 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 8.42884e+01 1.89114e-04 DD step 6238999 load imb.: force 19.7% Step Time Lambda 6239000 124780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97914e+03 1.20781e+04 2.83118e+01 3.77139e+01 -9.11950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48533e+04 -1.52588e+04 -1.26184e+05 3.15691e+04 -9.46147e+04 Temperature Pressure (bar) Constr. rmsd 3.01974e+02 6.62442e+01 1.96917e-04 DD step 6239499 load imb.: force 25.1% Step Time Lambda 6239500 124790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90170e+03 1.20631e+04 2.31998e+01 6.14575e+01 -9.06447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50208e+04 -1.51678e+04 -1.25784e+05 3.14221e+04 -9.43617e+04 Temperature Pressure (bar) Constr. rmsd 3.00568e+02 -6.17913e+00 1.89032e-04 DD step 6239999 load imb.: force 19.4% Step Time Lambda 6240000 124800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00468e+03 1.19843e+04 2.77906e+01 5.37212e+01 -9.11202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44732e+04 -1.51158e+04 -1.25639e+05 3.11761e+04 -9.44626e+04 Temperature Pressure (bar) Constr. rmsd 2.98214e+02 4.94279e+01 1.90359e-04 DD step 6240499 load imb.: force 20.2% Step Time Lambda 6240500 124810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11822e+03 1.20663e+04 2.80287e+01 5.14262e+01 -9.15313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41177e+04 -1.51594e+04 -1.25544e+05 3.14322e+04 -9.41123e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 -9.43266e+00 2.03283e-04 DD step 6240999 load imb.: force 22.4% Step Time Lambda 6241000 124820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90059e+03 1.22511e+04 4.64370e+01 6.67171e+01 -9.13966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49006e+04 -1.51362e+04 -1.26169e+05 3.12745e+04 -9.48940e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 -3.32975e+01 1.88874e-04 DD step 6241499 load imb.: force 26.7% Step Time Lambda 6241500 124830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03006e+03 1.22891e+04 3.02604e+01 8.03890e+01 -9.15333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53889e+04 -1.53211e+04 -1.26813e+05 3.09496e+04 -9.58638e+04 Temperature Pressure (bar) Constr. rmsd 2.96048e+02 -3.42021e+01 2.04166e-04 DD step 6241999 load imb.: force 20.9% Step Time Lambda 6242000 124840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23940e+03 1.23124e+04 3.18233e+01 7.49590e+01 -9.10532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46004e+04 -1.53722e+04 -1.25367e+05 3.12850e+04 -9.40823e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 -6.15953e+01 1.98424e-04 DD step 6242499 load imb.: force 22.2% Step Time Lambda 6242500 124850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32842e+03 1.21265e+04 3.67486e+01 4.33372e+01 -9.14106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51834e+04 -1.53480e+04 -1.26407e+05 3.09547e+04 -9.54523e+04 Temperature Pressure (bar) Constr. rmsd 2.96096e+02 1.59015e+02 1.91752e-04 DD step 6242999 load imb.: force 22.4% Step Time Lambda 6243000 124860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88852e+03 1.23086e+04 3.31916e+01 5.24570e+01 -9.08621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50097e+04 -1.52205e+04 -1.25810e+05 3.15947e+04 -9.42148e+04 Temperature Pressure (bar) Constr. rmsd 3.02219e+02 2.01994e+01 1.86515e-04 DD step 6243499 load imb.: force 21.0% Step Time Lambda 6243500 124870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14905e+03 1.24531e+04 4.41217e+01 5.71457e+01 -9.20181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51259e+04 -1.54366e+04 -1.26877e+05 3.15795e+04 -9.52977e+04 Temperature Pressure (bar) Constr. rmsd 3.02073e+02 -4.37286e+01 1.96360e-04 DD step 6243999 load imb.: force 19.2% Step Time Lambda 6244000 124880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24377e+03 1.22076e+04 3.70966e+01 5.37416e+01 -9.10406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49163e+04 -1.53539e+04 -1.25769e+05 3.13891e+04 -9.43795e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 -3.29955e+01 2.14072e-04 DD step 6244499 load imb.: force 25.0% Step Time Lambda 6244500 124890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06277e+03 1.24533e+04 2.71740e+01 5.53440e+01 -9.15170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54227e+04 -1.54169e+04 -1.26758e+05 3.08716e+04 -9.58864e+04 Temperature Pressure (bar) Constr. rmsd 2.95302e+02 -1.99473e+01 1.82625e-04 DD step 6244999 load imb.: force 24.2% Step Time Lambda 6245000 124900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06876e+03 1.24444e+04 3.02911e+01 5.58529e+01 -9.13336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57056e+04 -1.53244e+04 -1.26764e+05 3.11372e+04 -9.56271e+04 Temperature Pressure (bar) Constr. rmsd 2.97843e+02 5.41630e+01 1.95730e-04 DD step 6245499 load imb.: force 19.6% Step Time Lambda 6245500 124910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11221e+03 1.23160e+04 2.96071e+01 9.53903e+01 -9.06602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51393e+04 -1.53022e+04 -1.25549e+05 3.15646e+04 -9.39840e+04 Temperature Pressure (bar) Constr. rmsd 3.01930e+02 -6.21462e+01 1.88755e-04 DD step 6245999 load imb.: force 15.2% Step Time Lambda 6246000 124920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28329e+03 1.21771e+04 3.02311e+01 7.48398e+01 -9.11469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41952e+04 -1.52397e+04 -1.25016e+05 3.16846e+04 -9.33318e+04 Temperature Pressure (bar) Constr. rmsd 3.03078e+02 -4.17467e+01 2.12270e-04 DD step 6246499 load imb.: force 20.9% Step Time Lambda 6246500 124930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38410e+03 1.22948e+04 2.32546e+01 5.23301e+01 -9.15383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47127e+04 -1.52421e+04 -1.25739e+05 3.15130e+04 -9.42256e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 -6.16148e+01 1.92750e-04 DD step 6246999 load imb.: force 20.3% Step Time Lambda 6247000 124940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16106e+03 1.23320e+04 3.05028e+01 7.63902e+01 -9.09227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48360e+04 -1.51889e+04 -1.25348e+05 3.09163e+04 -9.44313e+04 Temperature Pressure (bar) Constr. rmsd 2.95729e+02 2.13942e+00 1.97865e-04 DD step 6247499 load imb.: force 25.2% Step Time Lambda 6247500 124950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02811e+03 1.23947e+04 2.63880e+01 6.97955e+01 -9.15807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48531e+04 -1.52197e+04 -1.26134e+05 3.11441e+04 -9.49904e+04 Temperature Pressure (bar) Constr. rmsd 2.97909e+02 -5.26976e+01 1.95047e-04 DD step 6247999 load imb.: force 21.0% Step Time Lambda 6248000 124960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09865e+03 1.23940e+04 3.16376e+01 9.78972e+01 -9.14412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48042e+04 -1.54148e+04 -1.26038e+05 3.13510e+04 -9.46870e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -7.50955e+01 1.87300e-04 DD step 6248499 load imb.: force 19.3% Step Time Lambda 6248500 124970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08090e+03 1.25356e+04 2.06902e+01 6.34660e+01 -9.14678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50949e+04 -1.55435e+04 -1.26405e+05 3.12240e+04 -9.51814e+04 Temperature Pressure (bar) Constr. rmsd 2.98673e+02 -4.72054e+01 1.91735e-04 DD step 6248999 load imb.: force 20.3% Step Time Lambda 6249000 124980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31597e+03 1.23762e+04 4.27432e+01 5.31271e+01 -9.15497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47301e+04 -1.54443e+04 -1.25936e+05 3.17812e+04 -9.41548e+04 Temperature Pressure (bar) Constr. rmsd 3.04003e+02 -5.81024e+01 1.95006e-04 DD step 6249499 load imb.: force 21.2% Step Time Lambda 6249500 124990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13450e+03 1.22607e+04 2.31545e+01 6.18849e+01 -9.15459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48801e+04 -1.51654e+04 -1.26111e+05 3.14435e+04 -9.46676e+04 Temperature Pressure (bar) Constr. rmsd 3.00773e+02 5.84202e+00 1.93442e-04 DD step 6249999 load imb.: force 24.1% Step Time Lambda 6250000 125000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09730e+03 1.23215e+04 1.62917e+01 7.10516e+01 -9.07203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47364e+04 -1.53437e+04 -1.25294e+05 3.11177e+04 -9.41765e+04 Temperature Pressure (bar) Constr. rmsd 2.97656e+02 -3.97158e+01 1.90865e-04 DD step 6250499 load imb.: force 19.6% Step Time Lambda 6250500 125010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92784e+03 1.22130e+04 3.59970e+01 7.03851e+01 -9.11693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44489e+04 -1.52790e+04 -1.25650e+05 3.14713e+04 -9.41786e+04 Temperature Pressure (bar) Constr. rmsd 3.01039e+02 3.43828e+01 1.93540e-04 DD step 6250999 load imb.: force 18.8% Step Time Lambda 6251000 125020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19866e+03 1.22692e+04 2.30885e+01 6.08896e+01 -9.07993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46254e+04 -1.52390e+04 -1.25112e+05 3.11027e+04 -9.40091e+04 Temperature Pressure (bar) Constr. rmsd 2.97512e+02 -5.88844e+01 1.97118e-04 DD step 6251499 load imb.: force 20.5% Step Time Lambda 6251500 125030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23844e+03 1.23147e+04 2.73574e+01 5.56611e+01 -9.10967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49387e+04 -1.53680e+04 -1.25767e+05 3.16572e+04 -9.41100e+04 Temperature Pressure (bar) Constr. rmsd 3.02817e+02 -2.01816e+00 2.04478e-04 DD step 6251999 load imb.: force 25.6% Step Time Lambda 6252000 125040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04199e+03 1.20819e+04 2.45326e+01 5.28596e+01 -9.09906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50040e+04 -1.53009e+04 -1.26094e+05 3.18575e+04 -9.42367e+04 Temperature Pressure (bar) Constr. rmsd 3.04733e+02 -1.92993e+01 1.91282e-04 DD step 6252499 load imb.: force 22.1% Step Time Lambda 6252500 125050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08305e+03 1.19305e+04 3.08450e+01 6.75745e+01 -9.18921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45977e+04 -1.52052e+04 -1.26583e+05 3.09079e+04 -9.56752e+04 Temperature Pressure (bar) Constr. rmsd 2.95649e+02 1.03567e+02 1.92185e-04 DD step 6252999 load imb.: force 18.0% Step Time Lambda 6253000 125060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05917e+03 1.21777e+04 2.26954e+01 6.72295e+01 -9.14991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53412e+04 -1.52587e+04 -1.26772e+05 3.12076e+04 -9.55646e+04 Temperature Pressure (bar) Constr. rmsd 2.98516e+02 8.80794e+00 1.85350e-04 DD step 6253499 load imb.: force 22.8% Step Time Lambda 6253500 125070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23183e+03 1.20933e+04 3.57166e+01 7.10455e+01 -9.18524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48954e+04 -1.53140e+04 -1.26630e+05 3.14711e+04 -9.51588e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 1.15433e+02 1.93854e-04 DD step 6253999 load imb.: force 20.1% Step Time Lambda 6254000 125080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99813e+03 1.23248e+04 2.61631e+01 6.30602e+01 -9.13191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48732e+04 -1.52627e+04 -1.26043e+05 3.15451e+04 -9.44978e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 -4.00067e+00 1.89346e-04 DD step 6254499 load imb.: force 22.8% Step Time Lambda 6254500 125090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93014e+03 1.21420e+04 3.93748e+01 5.22714e+01 -9.10557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49472e+04 -1.50651e+04 -1.25904e+05 3.17434e+04 -9.41608e+04 Temperature Pressure (bar) Constr. rmsd 3.03641e+02 6.20074e+01 1.96143e-04 DD step 6254999 load imb.: force 21.0% Step Time Lambda 6255000 125100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01656e+03 1.21729e+04 3.20588e+01 5.85823e+01 -9.13898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49183e+04 -1.52679e+04 -1.26296e+05 3.10508e+04 -9.52450e+04 Temperature Pressure (bar) Constr. rmsd 2.97016e+02 5.84205e+00 1.88663e-04 DD step 6255499 load imb.: force 23.9% Step Time Lambda 6255500 125110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02483e+03 1.20996e+04 2.04499e+01 4.02760e+01 -9.11471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44004e+04 -1.51536e+04 -1.25516e+05 3.15199e+04 -9.39961e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 -1.05549e+02 2.04241e-04 DD step 6255999 load imb.: force 21.2% Step Time Lambda 6256000 125120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98062e+03 1.23165e+04 4.18949e+01 5.55848e+01 -9.15408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54155e+04 -1.52937e+04 -1.26855e+05 3.15749e+04 -9.52805e+04 Temperature Pressure (bar) Constr. rmsd 3.02030e+02 -3.63870e+01 1.87629e-04 DD step 6256499 load imb.: force 24.8% Step Time Lambda 6256500 125130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98020e+03 1.24092e+04 3.24566e+01 7.97713e+01 -9.08383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52155e+04 -1.52836e+04 -1.25836e+05 3.14827e+04 -9.43531e+04 Temperature Pressure (bar) Constr. rmsd 3.01147e+02 -2.21055e+01 2.03637e-04 DD step 6256999 load imb.: force 20.4% Step Time Lambda 6257000 125140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02319e+03 1.21911e+04 2.95798e+01 5.10067e+01 -9.08124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48417e+04 -1.51384e+04 -1.25498e+05 3.16429e+04 -9.38547e+04 Temperature Pressure (bar) Constr. rmsd 3.02680e+02 -1.27002e+02 2.00513e-04 DD step 6257499 load imb.: force 20.8% Step Time Lambda 6257500 125150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01510e+03 1.22788e+04 4.17244e+01 6.67904e+01 -9.11284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44086e+04 -1.52511e+04 -1.25386e+05 3.14783e+04 -9.39074e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 7.72081e+01 1.95888e-04 DD step 6257999 load imb.: force 23.9% Step Time Lambda 6258000 125160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06868e+03 1.21814e+04 3.47151e+01 6.57627e+01 -9.09744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51272e+04 -1.53178e+04 -1.26069e+05 3.14509e+04 -9.46179e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 4.66387e+01 1.91498e-04 DD step 6258499 load imb.: force 23.7% Step Time Lambda 6258500 125170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07027e+03 1.21234e+04 2.95050e+01 6.22039e+01 -9.12298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42466e+04 -1.51536e+04 -1.25345e+05 3.12260e+04 -9.41187e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 4.90204e+01 2.10106e-04 DD step 6258999 load imb.: force 26.4% Step Time Lambda 6259000 125180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03390e+03 1.23932e+04 2.20866e+01 5.98627e+01 -9.10342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54716e+04 -1.53152e+04 -1.26312e+05 3.10542e+04 -9.52577e+04 Temperature Pressure (bar) Constr. rmsd 2.97049e+02 3.40492e+01 2.00219e-04 DD step 6259499 load imb.: force 22.6% Step Time Lambda 6259500 125190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79644e+03 1.22805e+04 2.52917e+01 6.54042e+01 -9.07361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51402e+04 -1.51879e+04 -1.25897e+05 3.07578e+04 -9.51388e+04 Temperature Pressure (bar) Constr. rmsd 2.94213e+02 -1.44170e+01 1.79946e-04 DD step 6259999 load imb.: force 22.2% Step Time Lambda 6260000 125200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05960e+03 1.21325e+04 3.45853e+01 6.70984e+01 -9.11082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41709e+04 -1.52004e+04 -1.25186e+05 3.14431e+04 -9.37426e+04 Temperature Pressure (bar) Constr. rmsd 3.00769e+02 7.65064e+01 1.96362e-04 DD step 6260499 load imb.: force 20.0% Step Time Lambda 6260500 125210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15933e+03 1.23616e+04 3.47290e+01 6.77131e+01 -9.14162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53086e+04 -1.53433e+04 -1.26445e+05 3.12507e+04 -9.51941e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 -2.97533e+01 2.01838e-04 DD step 6260999 load imb.: force 22.1% Step Time Lambda 6261000 125220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99189e+03 1.21995e+04 2.71898e+01 5.87322e+01 -9.15557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51554e+04 -1.53098e+04 -1.26744e+05 3.17401e+04 -9.50035e+04 Temperature Pressure (bar) Constr. rmsd 3.03610e+02 -2.79086e+01 2.02992e-04 DD step 6261499 load imb.: force 28.0% Step Time Lambda 6261500 125230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01048e+03 1.23063e+04 3.90059e+01 7.31462e+01 -9.14754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51347e+04 -1.53338e+04 -1.26515e+05 3.16617e+04 -9.48532e+04 Temperature Pressure (bar) Constr. rmsd 3.02860e+02 4.47612e+01 1.93271e-04 DD step 6261999 load imb.: force 17.1% Step Time Lambda 6262000 125240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08423e+03 1.21676e+04 3.42342e+01 5.41400e+01 -9.05161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45959e+04 -1.50957e+04 -1.24868e+05 3.16088e+04 -9.32587e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 8.57923e+01 1.98652e-04 DD step 6262499 load imb.: force 24.0% Step Time Lambda 6262500 125250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22957e+03 1.21961e+04 3.17969e+01 8.56419e+01 -9.11802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46564e+04 -1.52210e+04 -1.25514e+05 3.11548e+04 -9.43596e+04 Temperature Pressure (bar) Constr. rmsd 2.98011e+02 1.65678e+01 1.91569e-04 DD step 6262999 load imb.: force 21.1% Step Time Lambda 6263000 125260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10637e+03 1.21306e+04 2.32349e+01 5.52853e+01 -9.14871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41805e+04 -1.52002e+04 -1.25552e+05 3.10945e+04 -9.44578e+04 Temperature Pressure (bar) Constr. rmsd 2.97434e+02 2.35033e+01 1.84711e-04 DD step 6263499 load imb.: force 22.2% Step Time Lambda 6263500 125270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15463e+03 1.21162e+04 3.01083e+01 5.29387e+01 -9.09590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47268e+04 -1.52519e+04 -1.25584e+05 3.14161e+04 -9.41677e+04 Temperature Pressure (bar) Constr. rmsd 3.00510e+02 4.02159e+01 2.02499e-04 DD step 6263999 load imb.: force 21.6% Step Time Lambda 6264000 125280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84584e+03 1.22903e+04 3.69756e+01 6.80885e+01 -9.10044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51759e+04 -1.53178e+04 -1.26257e+05 3.18331e+04 -9.44238e+04 Temperature Pressure (bar) Constr. rmsd 3.04499e+02 5.36323e+01 2.00500e-04 DD step 6264499 load imb.: force 22.7% Step Time Lambda 6264500 125290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00620e+03 1.22154e+04 3.10890e+01 5.44577e+01 -9.08626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56519e+04 -1.53050e+04 -1.26512e+05 3.14010e+04 -9.51112e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 1.04876e+02 1.96759e-04 DD step 6264999 load imb.: force 17.1% Step Time Lambda 6265000 125300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16295e+03 1.22877e+04 3.82705e+01 5.64444e+01 -9.13448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47235e+04 -1.52963e+04 -1.25819e+05 3.11174e+04 -9.47018e+04 Temperature Pressure (bar) Constr. rmsd 2.97653e+02 -2.69678e+01 1.94357e-04 DD step 6265499 load imb.: force 21.8% Step Time Lambda 6265500 125310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14684e+03 1.22790e+04 5.55891e+01 5.05940e+01 -9.12868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48485e+04 -1.52107e+04 -1.25814e+05 3.12797e+04 -9.45343e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 -1.43105e+02 1.99014e-04 DD step 6265999 load imb.: force 18.5% Step Time Lambda 6266000 125320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97251e+03 1.22549e+04 3.32405e+01 5.72882e+01 -9.16650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50345e+04 -1.53535e+04 -1.26735e+05 3.15306e+04 -9.52045e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 -1.31214e+01 1.94075e-04 DD step 6266499 load imb.: force 17.9% Step Time Lambda 6266500 125330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25304e+03 1.22236e+04 2.72367e+01 6.02622e+01 -9.13999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56071e+04 -1.54548e+04 -1.26898e+05 3.14293e+04 -9.54684e+04 Temperature Pressure (bar) Constr. rmsd 3.00636e+02 1.26817e+02 2.06217e-04 DD step 6266999 load imb.: force 19.5% Step Time Lambda 6267000 125340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14841e+03 1.25520e+04 3.31353e+01 6.98470e+01 -9.11698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49777e+04 -1.54134e+04 -1.25758e+05 3.15647e+04 -9.41928e+04 Temperature Pressure (bar) Constr. rmsd 3.01932e+02 -4.57130e+01 1.96539e-04 DD step 6267499 load imb.: force 18.3% Step Time Lambda 6267500 125350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07360e+03 1.20448e+04 3.54634e+01 6.73580e+01 -9.11890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45709e+04 -1.51889e+04 -1.25728e+05 3.18672e+04 -9.38604e+04 Temperature Pressure (bar) Constr. rmsd 3.04825e+02 9.16322e+01 2.07634e-04 DD step 6267999 load imb.: force 19.5% Step Time Lambda 6268000 125360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03303e+03 1.22646e+04 3.43209e+01 5.51939e+01 -9.16401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44560e+04 -1.52458e+04 -1.25955e+05 3.18310e+04 -9.41236e+04 Temperature Pressure (bar) Constr. rmsd 3.04479e+02 -7.22125e+00 2.08463e-04 DD step 6268499 load imb.: force 24.0% Step Time Lambda 6268500 125370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19190e+03 1.23593e+04 2.83369e+01 7.30108e+01 -9.11639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43659e+04 -1.53618e+04 -1.25239e+05 3.12159e+04 -9.40232e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 -7.83684e+01 1.89328e-04 DD step 6268999 load imb.: force 19.2% Step Time Lambda 6269000 125380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95499e+03 1.23706e+04 2.55461e+01 4.23140e+01 -9.11688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46535e+04 -1.53594e+04 -1.25788e+05 3.14244e+04 -9.43639e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 6.02041e+01 2.02747e-04 DD step 6269499 load imb.: force 21.1% Step Time Lambda 6269500 125390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26046e+03 1.22823e+04 3.52668e+01 6.63810e+01 -9.04664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48401e+04 -1.52569e+04 -1.24919e+05 3.13359e+04 -9.35831e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 8.71042e+00 1.88110e-04 DD step 6269999 load imb.: force 25.1% Step Time Lambda 6270000 125400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10396e+03 1.22541e+04 2.89622e+01 5.16220e+01 -9.09344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50749e+04 -1.52980e+04 -1.25869e+05 3.10771e+04 -9.47916e+04 Temperature Pressure (bar) Constr. rmsd 2.97268e+02 6.55402e+01 2.02816e-04 DD step 6270499 load imb.: force 19.2% Step Time Lambda 6270500 125410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17400e+03 1.21598e+04 3.28373e+01 7.82986e+01 -9.15813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46436e+04 -1.53546e+04 -1.26135e+05 3.17534e+04 -9.43813e+04 Temperature Pressure (bar) Constr. rmsd 3.03736e+02 1.93839e+01 1.91594e-04 DD step 6270999 load imb.: force 21.3% Step Time Lambda 6271000 125420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03450e+03 1.21057e+04 3.29581e+01 7.14917e+01 -9.11693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46854e+04 -1.53356e+04 -1.25946e+05 3.17455e+04 -9.42001e+04 Temperature Pressure (bar) Constr. rmsd 3.03661e+02 8.38542e+01 1.95051e-04 DD step 6271499 load imb.: force 23.2% Step Time Lambda 6271500 125430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13605e+03 1.22606e+04 3.52226e+01 6.30856e+01 -9.13627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52669e+04 -1.53440e+04 -1.26479e+05 3.08964e+04 -9.55823e+04 Temperature Pressure (bar) Constr. rmsd 2.95539e+02 7.79899e+01 1.82731e-04 DD step 6271999 load imb.: force 24.4% Step Time Lambda 6272000 125440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05264e+03 1.23747e+04 2.78683e+01 5.15353e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47615e+04 -1.52209e+04 -1.25581e+05 3.11390e+04 -9.44419e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 3.99738e+01 1.98619e-04 DD step 6272499 load imb.: force 19.9% Step Time Lambda 6272500 125450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19411e+03 1.20245e+04 2.24914e+01 8.24307e+01 -9.12404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45940e+04 -1.52063e+04 -1.25717e+05 3.12460e+04 -9.44712e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 4.30250e+01 1.89848e-04 DD step 6272999 load imb.: force 21.7% Step Time Lambda 6273000 125460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18234e+03 1.23109e+04 3.66503e+01 5.59576e+01 -9.12928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47776e+04 -1.52184e+04 -1.25703e+05 3.11678e+04 -9.45351e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 -7.87880e+01 2.03077e-04 DD step 6273499 load imb.: force 20.0% Step Time Lambda 6273500 125470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12311e+03 1.22403e+04 3.27832e+01 5.57124e+01 -9.09422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45384e+04 -1.52870e+04 -1.25316e+05 3.08918e+04 -9.44240e+04 Temperature Pressure (bar) Constr. rmsd 2.95495e+02 2.96239e+01 2.00810e-04 DD step 6273999 load imb.: force 22.8% Step Time Lambda 6274000 125480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94285e+03 1.23432e+04 2.58161e+01 5.15565e+01 -9.11345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45534e+04 -1.52012e+04 -1.25526e+05 3.22275e+04 -9.32983e+04 Temperature Pressure (bar) Constr. rmsd 3.08271e+02 -1.66498e+01 2.10795e-04 DD step 6274499 load imb.: force 19.5% Step Time Lambda 6274500 125490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93648e+03 1.22320e+04 2.53808e+01 6.13620e+01 -9.07782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50837e+04 -1.52656e+04 -1.25872e+05 3.12253e+04 -9.46470e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 7.25513e+01 1.95363e-04 DD step 6274999 load imb.: force 19.4% Step Time Lambda 6275000 125500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12525e+03 1.22228e+04 2.06512e+01 7.32038e+01 -9.07094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48483e+04 -1.53307e+04 -1.25446e+05 3.05031e+04 -9.49434e+04 Temperature Pressure (bar) Constr. rmsd 2.91777e+02 -4.32395e+01 1.82687e-04 DD step 6275499 load imb.: force 18.7% Step Time Lambda 6275500 125510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24950e+03 1.20784e+04 2.76256e+01 6.66709e+01 -9.16247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47912e+04 -1.52922e+04 -1.26286e+05 3.14363e+04 -9.48497e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 -1.75223e+01 1.91999e-04 DD step 6275999 load imb.: force 22.2% Step Time Lambda 6276000 125520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17753e+03 1.25061e+04 2.10238e+01 6.38468e+01 -9.15137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53905e+04 -1.55414e+04 -1.26677e+05 3.10932e+04 -9.55838e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 -1.53303e+01 1.94777e-04 DD step 6276499 load imb.: force 22.0% Step Time Lambda 6276500 125530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09412e+03 1.22263e+04 3.73743e+01 7.41520e+01 -9.14536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41482e+04 -1.52930e+04 -1.25463e+05 3.14937e+04 -9.39693e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 -1.42516e+02 2.12335e-04 DD step 6276999 load imb.: force 23.7% Step Time Lambda 6277000 125540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12752e+03 1.22917e+04 3.38994e+01 5.91291e+01 -9.15673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44596e+04 -1.52773e+04 -1.25792e+05 3.13812e+04 -9.44107e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 -7.44358e+01 1.96929e-04 DD step 6277499 load imb.: force 18.6% Step Time Lambda 6277500 125550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91860e+03 1.21685e+04 2.57897e+01 7.19300e+01 -9.08815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44242e+04 -1.51687e+04 -1.25290e+05 3.18143e+04 -9.34753e+04 Temperature Pressure (bar) Constr. rmsd 3.04319e+02 -4.26786e+00 2.05966e-04 DD step 6277999 load imb.: force 24.3% Step Time Lambda 6278000 125560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96752e+03 1.22099e+04 2.66899e+01 1.07022e+02 -9.14574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45854e+04 -1.51553e+04 -1.25887e+05 3.16540e+04 -9.42329e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 -1.82620e+01 2.02914e-04 DD step 6278499 load imb.: force 22.1% Step Time Lambda 6278500 125570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94821e+03 1.22108e+04 1.50976e+01 8.08297e+01 -9.17005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41661e+04 -1.51018e+04 -1.25713e+05 3.15769e+04 -9.41365e+04 Temperature Pressure (bar) Constr. rmsd 3.02049e+02 -4.81810e+01 2.04245e-04 DD step 6278999 load imb.: force 21.1% Step Time Lambda 6279000 125580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11706e+03 1.24551e+04 2.73762e+01 4.97404e+01 -9.12860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48235e+04 -1.53808e+04 -1.25841e+05 3.16230e+04 -9.42180e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 1.59457e+01 2.07807e-04 DD step 6279499 load imb.: force 18.6% Step Time Lambda 6279500 125590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19213e+03 1.19548e+04 2.76837e+01 5.24304e+01 -9.08734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48997e+04 -1.51333e+04 -1.25679e+05 3.13832e+04 -9.42962e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 9.05033e+01 1.91786e-04 DD step 6279999 load imb.: force 20.2% Step Time Lambda 6280000 125600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17849e+03 1.22390e+04 4.14475e+01 7.18280e+01 -9.11311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50877e+04 -1.53824e+04 -1.26070e+05 3.12879e+04 -9.47826e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 -1.54919e+02 2.05636e-04 DD step 6280499 load imb.: force 24.7% Step Time Lambda 6280500 125610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09334e+03 1.22170e+04 2.61977e+01 5.73598e+01 -9.13413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47594e+04 -1.51226e+04 -1.25829e+05 3.13610e+04 -9.44683e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 -8.53452e+01 2.15001e-04 DD step 6280999 load imb.: force 19.7% Step Time Lambda 6281000 125620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02682e+03 1.21309e+04 3.83891e+01 4.22758e+01 -9.11170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52570e+04 -1.53344e+04 -1.26470e+05 3.11026e+04 -9.53674e+04 Temperature Pressure (bar) Constr. rmsd 2.97511e+02 3.55675e+01 1.93712e-04 DD step 6281499 load imb.: force 24.2% Step Time Lambda 6281500 125630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07665e+03 1.23387e+04 2.34567e+01 5.22267e+01 -9.15432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44605e+04 -1.53113e+04 -1.25824e+05 3.18496e+04 -9.39744e+04 Temperature Pressure (bar) Constr. rmsd 3.04657e+02 -5.24331e+01 2.04149e-04 DD step 6281999 load imb.: force 21.3% Step Time Lambda 6282000 125640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21877e+03 1.22283e+04 1.27038e+01 5.21385e+01 -9.11909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55069e+04 -1.53429e+04 -1.26529e+05 3.10268e+04 -9.55020e+04 Temperature Pressure (bar) Constr. rmsd 2.96786e+02 5.28235e+01 2.00258e-04 DD step 6282499 load imb.: force 23.5% Step Time Lambda 6282500 125650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09457e+03 1.21135e+04 2.43252e+01 6.01490e+01 -9.10076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50986e+04 -1.52881e+04 -1.26102e+05 3.18046e+04 -9.42973e+04 Temperature Pressure (bar) Constr. rmsd 3.04226e+02 6.35017e+01 1.91624e-04 DD step 6282999 load imb.: force 18.7% Step Time Lambda 6283000 125660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09732e+03 1.19956e+04 3.76953e+01 5.05296e+01 -9.10891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45950e+04 -1.52076e+04 -1.25711e+05 3.10382e+04 -9.46725e+04 Temperature Pressure (bar) Constr. rmsd 2.96896e+02 1.07820e+02 1.85220e-04 DD step 6283499 load imb.: force 19.1% Step Time Lambda 6283500 125670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02834e+03 1.22836e+04 2.19852e+01 5.52133e+01 -9.11097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50657e+04 -1.53797e+04 -1.26166e+05 3.15848e+04 -9.45812e+04 Temperature Pressure (bar) Constr. rmsd 3.02124e+02 -5.16093e+01 1.93294e-04 DD step 6283999 load imb.: force 21.4% Step Time Lambda 6284000 125680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01620e+03 1.24518e+04 3.68826e+01 6.09574e+01 -9.16825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54044e+04 -1.53876e+04 -1.26909e+05 3.12888e+04 -9.56198e+04 Temperature Pressure (bar) Constr. rmsd 2.99293e+02 4.28479e+01 1.98116e-04 DD step 6284499 load imb.: force 19.0% Step Time Lambda 6284500 125690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14284e+03 1.24047e+04 3.41275e+01 5.02547e+01 -9.15486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49606e+04 -1.52668e+04 -1.26144e+05 3.11169e+04 -9.50272e+04 Temperature Pressure (bar) Constr. rmsd 2.97648e+02 -4.54098e+01 1.92269e-04 DD step 6284999 load imb.: force 24.7% Step Time Lambda 6285000 125700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03505e+03 1.21427e+04 2.26488e+01 4.63962e+01 -9.15603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46367e+04 -1.52585e+04 -1.26209e+05 3.15800e+04 -9.46289e+04 Temperature Pressure (bar) Constr. rmsd 3.02078e+02 1.69678e+01 1.96736e-04 DD step 6285499 load imb.: force 24.4% Step Time Lambda 6285500 125710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32850e+03 1.23233e+04 1.74870e+01 6.18666e+01 -9.12196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45774e+04 -1.54060e+04 -1.25472e+05 3.12110e+04 -9.42609e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 -1.01998e+02 1.91759e-04 DD step 6285999 load imb.: force 19.1% Step Time Lambda 6286000 125720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16768e+03 1.23297e+04 3.53451e+01 5.75568e+01 -9.11376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46511e+04 -1.52506e+04 -1.25449e+05 3.15140e+04 -9.39351e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 6.77024e+01 1.92464e-04 DD step 6286499 load imb.: force 22.4% Step Time Lambda 6286500 125730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02207e+03 1.21561e+04 2.88613e+01 5.22739e+01 -9.05337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52003e+04 -1.52804e+04 -1.25755e+05 3.11243e+04 -9.46309e+04 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 -1.71533e+00 2.02340e-04 DD step 6286999 load imb.: force 18.0% Step Time Lambda 6287000 125740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16012e+03 1.21807e+04 3.72986e+01 5.93915e+01 -9.09556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48264e+04 -1.51897e+04 -1.25534e+05 3.17195e+04 -9.38148e+04 Temperature Pressure (bar) Constr. rmsd 3.03412e+02 7.65539e+01 2.10389e-04 DD step 6287499 load imb.: force 22.3% Step Time Lambda 6287500 125750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02038e+03 1.24289e+04 3.34882e+01 5.07756e+01 -9.16835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.53051e+04 -1.26347e+05 3.04982e+04 -9.58489e+04 Temperature Pressure (bar) Constr. rmsd 2.91730e+02 -2.10178e+01 1.89979e-04 DD step 6287999 load imb.: force 24.8% Step Time Lambda 6288000 125760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99371e+03 1.20239e+04 2.12521e+01 5.86066e+01 -9.12432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47152e+04 -1.51326e+04 -1.25994e+05 3.10313e+04 -9.49623e+04 Temperature Pressure (bar) Constr. rmsd 2.96829e+02 -2.42379e+01 1.93104e-04 DD step 6288499 load imb.: force 22.6% Step Time Lambda 6288500 125770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04081e+03 1.22123e+04 2.75902e+01 6.29706e+01 -9.08171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47331e+04 -1.51987e+04 -1.25405e+05 3.12552e+04 -9.41500e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 3.46100e+01 1.90479e-04 DD step 6288999 load imb.: force 18.3% Step Time Lambda 6289000 125780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04791e+03 1.22128e+04 3.98708e+01 8.39406e+01 -9.11596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45085e+04 -1.51006e+04 -1.25384e+05 3.15918e+04 -9.37925e+04 Temperature Pressure (bar) Constr. rmsd 3.02191e+02 1.02082e+02 2.01622e-04 DD step 6289499 load imb.: force 19.4% Step Time Lambda 6289500 125790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02358e+03 1.23690e+04 3.06306e+01 8.50559e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47068e+04 -1.53289e+04 -1.25502e+05 3.11272e+04 -9.43750e+04 Temperature Pressure (bar) Constr. rmsd 2.97747e+02 -2.35068e+01 1.92787e-04 DD step 6289999 load imb.: force 20.2% Step Time Lambda 6290000 125800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29490e+03 1.20708e+04 2.88229e+01 9.39945e+01 -9.08939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48741e+04 -1.52513e+04 -1.25531e+05 3.20499e+04 -9.34809e+04 Temperature Pressure (bar) Constr. rmsd 3.06573e+02 4.10468e+01 2.05214e-04 DD step 6290499 load imb.: force 21.2% Step Time Lambda 6290500 125810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13018e+03 1.22915e+04 4.65734e+01 6.85141e+01 -9.09508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49254e+04 -1.54253e+04 -1.25765e+05 3.13113e+04 -9.44534e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 1.41215e+01 1.95371e-04 DD step 6290999 load imb.: force 19.7% Step Time Lambda 6291000 125820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23152e+03 1.25029e+04 1.89929e+01 6.53209e+01 -9.15802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50660e+04 -1.54706e+04 -1.26298e+05 3.08026e+04 -9.54954e+04 Temperature Pressure (bar) Constr. rmsd 2.94642e+02 -1.10350e+02 1.92599e-04 DD step 6291499 load imb.: force 19.7% Step Time Lambda 6291500 125830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04987e+03 1.24212e+04 3.40773e+01 6.17781e+01 -9.10837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50698e+04 -1.53315e+04 -1.25918e+05 3.15279e+04 -9.43902e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 -6.72757e+01 2.02542e-04 DD step 6291999 load imb.: force 18.3% Step Time Lambda 6292000 125840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27829e+03 1.23069e+04 2.90467e+01 8.49514e+01 -9.15706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45391e+04 -1.54915e+04 -1.25902e+05 3.14181e+04 -9.44840e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 -1.05541e+02 1.88879e-04 DD step 6292499 load imb.: force 17.5% Step Time Lambda 6292500 125850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19780e+03 1.23420e+04 3.02756e+01 7.87529e+01 -9.15339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48046e+04 -1.53496e+04 -1.26039e+05 3.13672e+04 -9.46721e+04 Temperature Pressure (bar) Constr. rmsd 3.00042e+02 -4.72968e+01 1.96893e-04 DD step 6292999 load imb.: force 15.9% Step Time Lambda 6293000 125860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23046e+03 1.21567e+04 3.24621e+01 4.95738e+01 -9.09907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50032e+04 -1.53014e+04 -1.25826e+05 3.11035e+04 -9.47228e+04 Temperature Pressure (bar) Constr. rmsd 2.97520e+02 2.34812e+01 1.91367e-04 DD step 6293499 load imb.: force 18.1% Step Time Lambda 6293500 125870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02390e+03 1.22513e+04 3.15420e+01 6.23346e+01 -9.11369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48066e+04 -1.53118e+04 -1.25886e+05 3.12494e+04 -9.46368e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 -3.19079e+00 1.96344e-04 DD step 6293999 load imb.: force 17.2% Step Time Lambda 6294000 125880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15713e+03 1.21957e+04 2.66108e+01 6.02455e+01 -9.06666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44721e+04 -1.52790e+04 -1.24978e+05 3.12022e+04 -9.37757e+04 Temperature Pressure (bar) Constr. rmsd 2.98465e+02 -2.71871e+01 1.92321e-04 DD step 6294499 load imb.: force 20.1% Step Time Lambda 6294500 125890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20677e+03 1.24335e+04 3.24906e+01 5.40157e+01 -9.16003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54919e+04 -1.54654e+04 -1.26831e+05 3.19128e+04 -9.49180e+04 Temperature Pressure (bar) Constr. rmsd 3.05261e+02 5.01315e+01 2.10146e-04 DD step 6294999 load imb.: force 18.9% Step Time Lambda 6295000 125900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03752e+03 1.20501e+04 3.32786e+01 7.07645e+01 -9.12862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49065e+04 -1.51390e+04 -1.26140e+05 3.15595e+04 -9.45805e+04 Temperature Pressure (bar) Constr. rmsd 3.01882e+02 -2.61192e+01 1.96042e-04 DD step 6295499 load imb.: force 17.4% Step Time Lambda 6295500 125910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23551e+03 1.24037e+04 3.60459e+01 6.64405e+01 -9.12878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56055e+04 -1.53838e+04 -1.26535e+05 3.17115e+04 -9.48239e+04 Temperature Pressure (bar) Constr. rmsd 3.03336e+02 -5.92323e+01 1.99064e-04 DD step 6295999 load imb.: force 21.6% Step Time Lambda 6296000 125920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10511e+03 1.21607e+04 5.02714e+01 6.90120e+01 -9.11037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48702e+04 -1.52579e+04 -1.25847e+05 3.14657e+04 -9.43811e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 -4.36419e+01 2.12911e-04 DD step 6296499 load imb.: force 17.5% Step Time Lambda 6296500 125930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12188e+03 1.20783e+04 2.54751e+01 4.33117e+01 -9.08193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45010e+04 -1.53623e+04 -1.25414e+05 3.12029e+04 -9.42107e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 2.21630e+00 1.88089e-04 DD step 6296999 load imb.: force 20.5% Step Time Lambda 6297000 125940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06545e+03 1.20896e+04 4.10004e+01 7.33842e+01 -9.15771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41897e+04 -1.50783e+04 -1.25576e+05 3.22711e+04 -9.33047e+04 Temperature Pressure (bar) Constr. rmsd 3.08689e+02 4.71285e+01 1.91148e-04 DD step 6297499 load imb.: force 23.3% Step Time Lambda 6297500 125950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93220e+03 1.22069e+04 4.06808e+01 7.06571e+01 -9.04398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50974e+04 -1.52366e+04 -1.25523e+05 3.12675e+04 -9.42559e+04 Temperature Pressure (bar) Constr. rmsd 2.99089e+02 -3.09136e+01 1.94676e-04 DD step 6297999 load imb.: force 21.9% Step Time Lambda 6298000 125960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85371e+03 1.23214e+04 3.12447e+01 7.29845e+01 -9.07475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54351e+04 -1.52125e+04 -1.26116e+05 3.15317e+04 -9.45841e+04 Temperature Pressure (bar) Constr. rmsd 3.01616e+02 -1.17100e+01 2.10119e-04 DD step 6298499 load imb.: force 22.5% Step Time Lambda 6298500 125970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12301e+03 1.21261e+04 3.66903e+01 5.36571e+01 -9.11046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46210e+04 -1.52681e+04 -1.25654e+05 3.07429e+04 -9.49113e+04 Temperature Pressure (bar) Constr. rmsd 2.94071e+02 1.53663e+01 1.83660e-04 DD step 6298999 load imb.: force 21.7% Step Time Lambda 6299000 125980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90765e+03 1.22804e+04 2.37346e+01 3.56188e+01 -9.08939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47751e+04 -1.53979e+04 -1.25820e+05 3.17065e+04 -9.41131e+04 Temperature Pressure (bar) Constr. rmsd 3.03288e+02 5.31468e+01 1.92622e-04 DD step 6299499 load imb.: force 19.8% Step Time Lambda 6299500 125990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10344e+03 1.21701e+04 3.11964e+01 8.15720e+01 -9.12925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44835e+04 -1.52432e+04 -1.25633e+05 3.06825e+04 -9.49503e+04 Temperature Pressure (bar) Constr. rmsd 2.93493e+02 -1.90765e+01 1.89124e-04 DD step 6299999 load imb.: force 24.7% Step Time Lambda 6300000 126000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05868e+03 1.21984e+04 1.89726e+01 8.43530e+01 -9.08707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48724e+04 -1.50147e+04 -1.25397e+05 3.14925e+04 -9.39049e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 -5.65415e+00 1.93503e-04 DD step 6300499 load imb.: force 20.9% Step Time Lambda 6300500 126010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09779e+03 1.21575e+04 4.42894e+01 6.43403e+01 -9.10928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45562e+04 -1.52679e+04 -1.25553e+05 3.14937e+04 -9.40593e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 1.21567e+00 1.91980e-04 DD step 6300999 load imb.: force 21.2% Step Time Lambda 6301000 126020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03540e+03 1.23510e+04 2.77641e+01 3.70161e+01 -9.12020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50543e+04 -1.51716e+04 -1.25977e+05 3.11295e+04 -9.48472e+04 Temperature Pressure (bar) Constr. rmsd 2.97769e+02 4.24194e+01 1.95297e-04 DD step 6301499 load imb.: force 17.2% Step Time Lambda 6301500 126030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05897e+03 1.21546e+04 2.43946e+01 9.94511e+01 -9.11784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44942e+04 -1.51329e+04 -1.25468e+05 3.14752e+04 -9.39929e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 -5.70706e+01 1.93217e-04 DD step 6301999 load imb.: force 24.1% Step Time Lambda 6302000 126040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06384e+03 1.21412e+04 3.16228e+01 5.83820e+01 -9.12956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46449e+04 -1.54209e+04 -1.26066e+05 3.13341e+04 -9.47322e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 3.68354e+00 1.92853e-04 DD step 6302499 load imb.: force 20.9% Step Time Lambda 6302500 126050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26420e+03 1.21652e+04 2.64358e+01 6.69159e+01 -9.15120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45303e+04 -1.53653e+04 -1.25885e+05 3.16063e+04 -9.42785e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 -4.85083e+01 2.04380e-04 DD step 6302999 load imb.: force 20.4% Step Time Lambda 6303000 126060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91018e+03 1.22023e+04 4.05322e+01 6.79520e+01 -9.10513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51691e+04 -1.53169e+04 -1.26316e+05 3.16743e+04 -9.46420e+04 Temperature Pressure (bar) Constr. rmsd 3.02980e+02 -3.47372e+01 2.02324e-04 DD step 6303499 load imb.: force 22.7% Step Time Lambda 6303500 126070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18252e+03 1.22490e+04 4.32966e+01 5.24069e+01 -9.14280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42781e+04 -1.53252e+04 -1.25504e+05 3.11050e+04 -9.43991e+04 Temperature Pressure (bar) Constr. rmsd 2.97534e+02 1.19170e+01 1.92087e-04 DD step 6303999 load imb.: force 21.3% Step Time Lambda 6304000 126080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08790e+03 1.22291e+04 4.75459e+01 9.26530e+01 -9.12337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49827e+04 -1.53474e+04 -1.26107e+05 3.10209e+04 -9.50857e+04 Temperature Pressure (bar) Constr. rmsd 2.96730e+02 1.01350e+02 1.95553e-04 DD step 6304499 load imb.: force 18.7% Step Time Lambda 6304500 126090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04131e+03 1.24211e+04 3.67796e+01 5.25415e+01 -9.11555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53038e+04 -1.53234e+04 -1.26231e+05 3.09552e+04 -9.52758e+04 Temperature Pressure (bar) Constr. rmsd 2.96101e+02 -3.51296e+01 1.87739e-04 DD step 6304999 load imb.: force 19.9% Step Time Lambda 6305000 126100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07067e+03 1.19173e+04 3.62533e+01 7.91165e+01 -9.16191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42117e+04 -1.51518e+04 -1.25879e+05 3.16150e+04 -9.42643e+04 Temperature Pressure (bar) Constr. rmsd 3.02412e+02 -2.39344e+01 1.94199e-04 DD step 6305499 load imb.: force 18.8% Step Time Lambda 6305500 126110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14732e+03 1.20085e+04 3.37870e+01 7.64701e+01 -9.06788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42358e+04 -1.52206e+04 -1.24869e+05 3.11859e+04 -9.36832e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 5.99954e+01 1.91798e-04 DD step 6305999 load imb.: force 20.1% Step Time Lambda 6306000 126120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12500e+03 1.19142e+04 2.60973e+01 5.22189e+01 -9.08494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41440e+04 -1.51642e+04 -1.25040e+05 3.13671e+04 -9.36730e+04 Temperature Pressure (bar) Constr. rmsd 3.00042e+02 1.16025e+01 2.01857e-04 DD step 6306499 load imb.: force 20.3% Step Time Lambda 6306500 126130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05787e+03 1.23258e+04 4.94920e+01 5.16785e+01 -9.14153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48335e+04 -1.52501e+04 -1.26014e+05 3.13433e+04 -9.46708e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 3.36524e+01 2.06302e-04 DD step 6306999 load imb.: force 21.6% Step Time Lambda 6307000 126140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97933e+03 1.22252e+04 3.11084e+01 9.51414e+01 -9.12878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48714e+04 -1.52851e+04 -1.26114e+05 3.13343e+04 -9.47793e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 -6.28167e+00 1.88476e-04 DD step 6307499 load imb.: force 17.3% Step Time Lambda 6307500 126150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99822e+03 1.21595e+04 3.58747e+01 7.46494e+01 -9.10923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49143e+04 -1.52884e+04 -1.26027e+05 3.10288e+04 -9.49979e+04 Temperature Pressure (bar) Constr. rmsd 2.96806e+02 -9.32176e+01 1.94520e-04 DD step 6307999 load imb.: force 19.3% Step Time Lambda 6308000 126160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14508e+03 1.24443e+04 3.96177e+01 4.92980e+01 -9.15048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49229e+04 -1.53637e+04 -1.26113e+05 3.14796e+04 -9.46335e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 -1.96372e+01 2.04291e-04 DD step 6308499 load imb.: force 16.5% Step Time Lambda 6308500 126170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04958e+03 1.21271e+04 4.40636e+01 7.46018e+01 -9.18076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46276e+04 -1.51366e+04 -1.26276e+05 3.15731e+04 -9.47033e+04 Temperature Pressure (bar) Constr. rmsd 3.02012e+02 9.36736e+01 2.09369e-04 DD step 6308999 load imb.: force 19.9% Step Time Lambda 6309000 126180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98661e+03 1.20667e+04 2.92351e+01 5.78664e+01 -9.18377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44480e+04 -1.52028e+04 -1.26348e+05 3.12478e+04 -9.51004e+04 Temperature Pressure (bar) Constr. rmsd 2.98901e+02 -7.39814e+01 1.96438e-04 Writing checkpoint, step 6309310 at Thu Nov 27 19:02:35 2014 DD step 6309499 load imb.: force 21.2% Step Time Lambda 6309500 126190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12982e+03 1.22139e+04 3.83040e+01 8.66333e+01 -9.15921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47862e+04 -1.52367e+04 -1.26146e+05 3.15181e+04 -9.46283e+04 Temperature Pressure (bar) Constr. rmsd 3.01486e+02 1.74072e+00 2.03555e-04 DD step 6309999 load imb.: force 23.2% Step Time Lambda 6310000 126200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96429e+03 1.22680e+04 2.55695e+01 7.19399e+01 -9.09870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46307e+04 -1.51154e+04 -1.25403e+05 3.14665e+04 -9.39366e+04 Temperature Pressure (bar) Constr. rmsd 3.00993e+02 -6.38877e+01 2.01014e-04 DD step 6310499 load imb.: force 19.2% Step Time Lambda 6310500 126210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08778e+03 1.22107e+04 3.04283e+01 6.33848e+01 -9.09752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49677e+04 -1.53836e+04 -1.25934e+05 3.19819e+04 -9.39523e+04 Temperature Pressure (bar) Constr. rmsd 3.05922e+02 1.15971e+02 2.03939e-04 DD step 6310999 load imb.: force 20.7% Step Time Lambda 6311000 126220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12450e+03 1.22169e+04 1.43771e+01 7.69240e+01 -9.15311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43022e+04 -1.51066e+04 -1.25507e+05 3.10751e+04 -9.44320e+04 Temperature Pressure (bar) Constr. rmsd 2.97248e+02 -5.43624e+01 1.95279e-04 DD step 6311499 load imb.: force 17.8% Step Time Lambda 6311500 126230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92299e+03 1.22035e+04 2.89795e+01 5.57231e+01 -9.05358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.52363e+04 -1.25334e+05 3.11073e+04 -9.42271e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 -7.37954e+01 1.94309e-04 DD step 6311999 load imb.: force 21.2% Step Time Lambda 6312000 126240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03434e+03 1.23563e+04 3.04585e+01 4.52211e+01 -9.09361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50943e+04 -1.53646e+04 -1.25929e+05 3.13385e+04 -9.45903e+04 Temperature Pressure (bar) Constr. rmsd 2.99768e+02 1.08132e+01 1.96623e-04 DD step 6312499 load imb.: force 23.9% Step Time Lambda 6312500 126250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01471e+03 1.23444e+04 2.11349e+01 7.46230e+01 -9.08052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47331e+04 -1.52512e+04 -1.25335e+05 3.10179e+04 -9.43168e+04 Temperature Pressure (bar) Constr. rmsd 2.96701e+02 1.24603e+01 1.88402e-04 DD step 6312999 load imb.: force 19.7% Step Time Lambda 6313000 126260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94704e+03 1.21220e+04 3.32865e+01 7.01873e+01 -9.13006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47770e+04 -1.51565e+04 -1.26062e+05 3.17269e+04 -9.43347e+04 Temperature Pressure (bar) Constr. rmsd 3.03483e+02 4.93512e+01 1.95092e-04 DD step 6313499 load imb.: force 19.5% Step Time Lambda 6313500 126270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95722e+03 1.22604e+04 3.56833e+01 6.16079e+01 -9.13144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49057e+04 -1.51673e+04 -1.26072e+05 3.11593e+04 -9.49132e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 -7.60978e+00 1.88138e-04 DD step 6313999 load imb.: force 18.7% Step Time Lambda 6314000 126280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07803e+03 1.22553e+04 4.61773e+01 6.89708e+01 -9.10465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49664e+04 -1.52225e+04 -1.25787e+05 3.15730e+04 -9.42138e+04 Temperature Pressure (bar) Constr. rmsd 3.02011e+02 2.85594e+01 1.90942e-04 DD step 6314499 load imb.: force 18.6% Step Time Lambda 6314500 126290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12911e+03 1.22601e+04 2.95437e+01 7.39421e+01 -9.05115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54357e+04 -1.53874e+04 -1.25842e+05 3.16707e+04 -9.41712e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 2.53705e+01 2.02274e-04 DD step 6314999 load imb.: force 25.3% Step Time Lambda 6315000 126300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00198e+03 1.21835e+04 2.00898e+01 6.14347e+01 -9.14742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46333e+04 -1.51901e+04 -1.26031e+05 3.16048e+04 -9.44258e+04 Temperature Pressure (bar) Constr. rmsd 3.02315e+02 1.15629e+01 1.94276e-04 DD step 6315499 load imb.: force 23.7% Step Time Lambda 6315500 126310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93194e+03 1.22907e+04 2.38384e+01 6.96819e+01 -9.05520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48901e+04 -1.51615e+04 -1.25287e+05 3.13936e+04 -9.38938e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 -4.73800e+00 1.97586e-04 DD step 6315999 load imb.: force 20.2% Step Time Lambda 6316000 126320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95997e+03 1.23636e+04 3.82536e+01 6.61363e+01 -9.12328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44604e+04 -1.52385e+04 -1.25504e+05 3.16843e+04 -9.38195e+04 Temperature Pressure (bar) Constr. rmsd 3.03076e+02 3.15770e+01 1.95947e-04 DD step 6316499 load imb.: force 17.0% Step Time Lambda 6316500 126330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15047e+03 1.21393e+04 2.86500e+01 5.89840e+01 -9.11472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46469e+04 -1.51131e+04 -1.25530e+05 3.13971e+04 -9.41328e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 3.55083e+01 1.90580e-04 DD step 6316999 load imb.: force 18.6% Step Time Lambda 6317000 126340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09172e+03 1.21907e+04 1.95911e+01 8.22591e+01 -9.10314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42749e+04 -1.52169e+04 -1.25139e+05 3.12558e+04 -9.38831e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 -1.08888e+02 1.92330e-04 DD step 6317499 load imb.: force 22.6% Step Time Lambda 6317500 126350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24545e+03 1.22533e+04 3.77130e+01 4.70071e+01 -9.15031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58025e+04 -1.53152e+04 -1.27037e+05 3.11424e+04 -9.58950e+04 Temperature Pressure (bar) Constr. rmsd 2.97892e+02 -4.67882e+01 1.98945e-04 DD step 6317999 load imb.: force 25.1% Step Time Lambda 6318000 126360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98060e+03 1.22552e+04 3.58080e+01 6.90164e+01 -9.09565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52228e+04 -1.54095e+04 -1.26248e+05 3.12530e+04 -9.49952e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 -2.21485e+01 1.95795e-04 DD step 6318499 load imb.: force 21.9% Step Time Lambda 6318500 126370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16043e+03 1.23429e+04 2.67082e+01 5.50423e+01 -9.10764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50869e+04 -1.51695e+04 -1.25748e+05 3.09829e+04 -9.47649e+04 Temperature Pressure (bar) Constr. rmsd 2.96366e+02 3.22682e+01 1.83144e-04 DD step 6318999 load imb.: force 17.9% Step Time Lambda 6319000 126380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03440e+03 1.20470e+04 1.63166e+01 5.46245e+01 -9.08656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46916e+04 -1.51464e+04 -1.25551e+05 3.09524e+04 -9.45989e+04 Temperature Pressure (bar) Constr. rmsd 2.96075e+02 -3.85770e+01 1.88114e-04 DD step 6319499 load imb.: force 21.2% Step Time Lambda 6319500 126390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04255e+03 1.20509e+04 3.03035e+01 5.21523e+01 -9.13889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42488e+04 -1.52079e+04 -1.25670e+05 3.13134e+04 -9.43563e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 1.26304e+00 1.84897e-04 DD step 6319999 load imb.: force 20.3% Step Time Lambda 6320000 126400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98982e+03 1.22024e+04 2.20949e+01 5.53297e+01 -9.07086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48866e+04 -1.52428e+04 -1.25568e+05 3.16907e+04 -9.38777e+04 Temperature Pressure (bar) Constr. rmsd 3.03137e+02 1.08809e+02 1.93847e-04 DD step 6320499 load imb.: force 21.2% Step Time Lambda 6320500 126410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89638e+03 1.21816e+04 3.34735e+01 6.58491e+01 -9.05480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45918e+04 -1.52376e+04 -1.25200e+05 3.12159e+04 -9.39842e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 -2.95912e+01 1.93110e-04 DD step 6320999 load imb.: force 22.3% Step Time Lambda 6321000 126420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01347e+03 1.21122e+04 2.91768e+01 6.59123e+01 -9.17285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39593e+04 -1.52060e+04 -1.25673e+05 3.13863e+04 -9.42867e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 -1.13082e+01 2.03470e-04 DD step 6321499 load imb.: force 21.6% Step Time Lambda 6321500 126430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22879e+03 1.23067e+04 4.06463e+01 8.68209e+01 -9.08879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47392e+04 -1.53932e+04 -1.25357e+05 3.18030e+04 -9.35544e+04 Temperature Pressure (bar) Constr. rmsd 3.04211e+02 1.41750e+01 1.91337e-04 DD step 6321999 load imb.: force 20.3% Step Time Lambda 6322000 126440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16614e+03 1.20725e+04 2.97909e+01 7.08829e+01 -9.07447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47854e+04 -1.53922e+04 -1.25583e+05 3.09815e+04 -9.46014e+04 Temperature Pressure (bar) Constr. rmsd 2.96353e+02 6.73192e+01 1.84707e-04 DD step 6322499 load imb.: force 23.9% Step Time Lambda 6322500 126450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04905e+03 1.22787e+04 2.98137e+01 8.80432e+01 -9.10330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48759e+04 -1.52779e+04 -1.25741e+05 3.14448e+04 -9.42965e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 1.17976e+01 1.98135e-04 DD step 6322999 load imb.: force 21.7% Step Time Lambda 6323000 126460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00598e+03 1.22474e+04 2.59783e+01 4.86577e+01 -9.16295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47010e+04 -1.53886e+04 -1.26391e+05 3.15924e+04 -9.47986e+04 Temperature Pressure (bar) Constr. rmsd 3.02196e+02 5.49307e+01 2.02624e-04 DD step 6323499 load imb.: force 19.6% Step Time Lambda 6323500 126470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05110e+03 1.21371e+04 4.06881e+01 7.33018e+01 -9.11239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51627e+04 -1.51758e+04 -1.26160e+05 3.08059e+04 -9.53544e+04 Temperature Pressure (bar) Constr. rmsd 2.94674e+02 3.04004e+01 2.00676e-04 DD step 6323999 load imb.: force 19.8% Step Time Lambda 6324000 126480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99383e+03 1.21335e+04 2.63764e+01 6.43630e+01 -9.11983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48937e+04 -1.51908e+04 -1.26065e+05 3.11560e+04 -9.49087e+04 Temperature Pressure (bar) Constr. rmsd 2.98023e+02 3.56641e+01 1.92206e-04 DD step 6324499 load imb.: force 24.3% Step Time Lambda 6324500 126490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05658e+03 1.24459e+04 2.18678e+01 5.42158e+01 -9.14050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51791e+04 -1.53547e+04 -1.26360e+05 3.12825e+04 -9.50778e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 2.62841e+00 1.91999e-04 DD step 6324999 load imb.: force 21.6% Step Time Lambda 6325000 126500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21956e+03 1.22816e+04 3.76366e+01 5.63116e+01 -9.14252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52828e+04 -1.54446e+04 -1.26557e+05 3.18935e+04 -9.46638e+04 Temperature Pressure (bar) Constr. rmsd 3.05077e+02 2.69014e+01 1.88966e-04 DD step 6325499 load imb.: force 22.1% Step Time Lambda 6325500 126510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98769e+03 1.21228e+04 3.39429e+01 5.36592e+01 -9.07666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47078e+04 -1.52676e+04 -1.25544e+05 3.12345e+04 -9.43094e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 -2.06135e+01 1.98271e-04 DD step 6325999 load imb.: force 20.7% Step Time Lambda 6326000 126520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02899e+03 1.23102e+04 2.26080e+01 4.34220e+01 -9.17562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46930e+04 -1.52368e+04 -1.26281e+05 3.13877e+04 -9.48931e+04 Temperature Pressure (bar) Constr. rmsd 3.00239e+02 -5.93650e+00 1.98332e-04 DD step 6326499 load imb.: force 21.7% Step Time Lambda 6326500 126530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99761e+03 1.21074e+04 3.94081e+01 5.77767e+01 -9.09345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49322e+04 -1.52068e+04 -1.25871e+05 3.11061e+04 -9.47652e+04 Temperature Pressure (bar) Constr. rmsd 2.97545e+02 5.17222e+01 2.01794e-04 DD step 6326999 load imb.: force 19.4% Step Time Lambda 6327000 126540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15705e+03 1.22603e+04 3.30995e+01 5.57006e+01 -9.14152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48797e+04 -1.53483e+04 -1.26137e+05 3.14516e+04 -9.46854e+04 Temperature Pressure (bar) Constr. rmsd 3.00850e+02 -2.43910e+01 1.92472e-04 DD step 6327499 load imb.: force 20.8% Step Time Lambda 6327500 126550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09595e+03 1.23233e+04 1.92972e+01 5.70337e+01 -9.11426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49353e+04 -1.52106e+04 -1.25793e+05 3.14036e+04 -9.43894e+04 Temperature Pressure (bar) Constr. rmsd 3.00391e+02 -2.88105e+01 2.00731e-04 DD step 6327999 load imb.: force 19.8% Step Time Lambda 6328000 126560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81927e+03 1.23902e+04 2.35417e+01 8.05992e+01 -9.10586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50134e+04 -1.53027e+04 -1.26061e+05 3.11369e+04 -9.49242e+04 Temperature Pressure (bar) Constr. rmsd 2.97840e+02 1.00354e+01 1.97511e-04 DD step 6328499 load imb.: force 20.7% Step Time Lambda 6328500 126570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94594e+03 1.22809e+04 4.17064e+01 7.02945e+01 -9.11697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49424e+04 -1.51561e+04 -1.25929e+05 3.20310e+04 -9.38984e+04 Temperature Pressure (bar) Constr. rmsd 3.06392e+02 1.54317e+01 1.98680e-04 DD step 6328999 load imb.: force 23.8% Step Time Lambda 6329000 126580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13853e+03 1.20947e+04 3.55447e+01 6.39017e+01 -9.10029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48818e+04 -1.52364e+04 -1.25788e+05 3.11310e+04 -9.46575e+04 Temperature Pressure (bar) Constr. rmsd 2.97783e+02 1.15373e+00 1.88673e-04 DD step 6329499 load imb.: force 19.2% Step Time Lambda 6329500 126590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97935e+03 1.22238e+04 3.01302e+01 6.11725e+01 -9.10334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50904e+04 -1.52853e+04 -1.26115e+05 3.12657e+04 -9.48490e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 7.15382e+01 1.94078e-04 DD step 6329999 load imb.: force 22.3% Step Time Lambda 6330000 126600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81346e+03 1.20579e+04 3.01551e+01 5.92869e+01 -9.06876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48076e+04 -1.50833e+04 -1.25618e+05 3.16775e+04 -9.39402e+04 Temperature Pressure (bar) Constr. rmsd 3.03011e+02 1.31381e+02 1.96411e-04 DD step 6330499 load imb.: force 18.2% Step Time Lambda 6330500 126610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10614e+03 1.24144e+04 3.65409e+01 5.75761e+01 -9.09571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46404e+04 -1.52681e+04 -1.25251e+05 3.11130e+04 -9.41381e+04 Temperature Pressure (bar) Constr. rmsd 2.97611e+02 -4.53495e+01 1.89065e-04 DD step 6330999 load imb.: force 21.6% Step Time Lambda 6331000 126620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04073e+03 1.21743e+04 3.82029e+01 6.11903e+01 -9.08325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47075e+04 -1.52893e+04 -1.25515e+05 3.12831e+04 -9.42319e+04 Temperature Pressure (bar) Constr. rmsd 2.99238e+02 -1.29727e+01 1.93564e-04 DD step 6331499 load imb.: force 22.6% Step Time Lambda 6331500 126630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02347e+03 1.22632e+04 1.88137e+01 4.27214e+01 -9.07844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51324e+04 -1.53450e+04 -1.25914e+05 3.14195e+04 -9.44940e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 -7.07536e+01 2.03783e-04 DD step 6331999 load imb.: force 22.3% Step Time Lambda 6332000 126640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13411e+03 1.20519e+04 2.44675e+01 8.22024e+01 -9.16468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45531e+04 -1.51684e+04 -1.26076e+05 3.13555e+04 -9.47201e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 2.94046e+01 2.05000e-04 DD step 6332499 load imb.: force 18.5% Step Time Lambda 6332500 126650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18661e+03 1.22073e+04 3.04870e+01 6.53289e+01 -9.08988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52949e+04 -1.52665e+04 -1.25970e+05 3.18242e+04 -9.41461e+04 Temperature Pressure (bar) Constr. rmsd 3.04414e+02 9.71433e+01 2.09351e-04 DD step 6332999 load imb.: force 17.7% Step Time Lambda 6333000 126660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18568e+03 1.20612e+04 2.19091e+01 6.60076e+01 -9.15420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45351e+04 -1.52405e+04 -1.25983e+05 3.15178e+04 -9.44650e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 1.41691e+01 1.90813e-04 DD step 6333499 load imb.: force 19.8% Step Time Lambda 6333500 126670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05809e+03 1.21062e+04 2.70775e+01 6.96652e+01 -9.10025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46491e+04 -1.51343e+04 -1.25525e+05 3.16678e+04 -9.38571e+04 Temperature Pressure (bar) Constr. rmsd 3.02918e+02 -2.55445e+01 2.03813e-04 DD step 6333999 load imb.: force 24.2% Step Time Lambda 6334000 126680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12435e+03 1.21799e+04 4.09266e+01 6.40439e+01 -9.15286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48028e+04 -1.53461e+04 -1.26268e+05 3.13109e+04 -9.49573e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 1.65372e+01 1.93505e-04 DD step 6334499 load imb.: force 22.0% Step Time Lambda 6334500 126690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04314e+03 1.21302e+04 3.67293e+01 7.40260e+01 -9.15421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46255e+04 -1.51698e+04 -1.26053e+05 3.07059e+04 -9.53474e+04 Temperature Pressure (bar) Constr. rmsd 2.93717e+02 -5.76410e+01 1.87771e-04 DD step 6334999 load imb.: force 18.3% Step Time Lambda 6335000 126700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07330e+03 1.22282e+04 5.58918e+01 4.50383e+01 -9.11443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49636e+04 -1.51546e+04 -1.25860e+05 3.11120e+04 -9.47480e+04 Temperature Pressure (bar) Constr. rmsd 2.97602e+02 -1.85383e+00 1.88872e-04 DD step 6335499 load imb.: force 18.0% Step Time Lambda 6335500 126710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15806e+03 1.23248e+04 3.15889e+01 7.10375e+01 -9.13019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43216e+04 -1.52505e+04 -1.25288e+05 3.17840e+04 -9.35045e+04 Temperature Pressure (bar) Constr. rmsd 3.04029e+02 -5.86369e+01 1.97784e-04 DD step 6335999 load imb.: force 24.5% Step Time Lambda 6336000 126720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09161e+03 1.23864e+04 2.82933e+01 4.20203e+01 -9.13553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47722e+04 -1.52720e+04 -1.25851e+05 3.13728e+04 -9.44784e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 -7.59824e+01 1.90984e-04 DD step 6336499 load imb.: force 23.3% Step Time Lambda 6336500 126730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21888e+03 1.23457e+04 2.21971e+01 7.78950e+01 -9.18748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49609e+04 -1.54358e+04 -1.26607e+05 3.18744e+04 -9.47324e+04 Temperature Pressure (bar) Constr. rmsd 3.04894e+02 4.78617e+01 1.93515e-04 DD step 6336999 load imb.: force 21.5% Step Time Lambda 6337000 126740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11965e+03 1.23279e+04 3.79091e+01 6.12229e+01 -9.11275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45361e+04 -1.53377e+04 -1.25455e+05 3.10202e+04 -9.44344e+04 Temperature Pressure (bar) Constr. rmsd 2.96724e+02 -4.23856e+01 1.91409e-04 DD step 6337499 load imb.: force 20.0% Step Time Lambda 6337500 126750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18140e+03 1.23998e+04 2.52744e+01 5.86084e+01 -9.10401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47228e+04 -1.53492e+04 -1.25447e+05 3.11361e+04 -9.43109e+04 Temperature Pressure (bar) Constr. rmsd 2.97832e+02 2.01692e+01 1.95956e-04 DD step 6337999 load imb.: force 20.7% Step Time Lambda 6338000 126760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91604e+03 1.24293e+04 3.57066e+01 6.99982e+01 -9.09108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50783e+04 -1.52967e+04 -1.25835e+05 3.14828e+04 -9.43519e+04 Temperature Pressure (bar) Constr. rmsd 3.01149e+02 -4.84951e+01 1.91715e-04 DD step 6338499 load imb.: force 19.8% Step Time Lambda 6338500 126770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88048e+03 1.23114e+04 2.87409e+01 3.57635e+01 -9.06867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60729e+04 -1.52884e+04 -1.26792e+05 3.13419e+04 -9.54498e+04 Temperature Pressure (bar) Constr. rmsd 2.99800e+02 3.57668e+01 1.92904e-04 DD step 6338999 load imb.: force 20.0% Step Time Lambda 6339000 126780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14256e+03 1.21889e+04 2.70017e+01 5.55992e+01 -9.13375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49576e+04 -1.52018e+04 -1.26083e+05 3.15464e+04 -9.45364e+04 Temperature Pressure (bar) Constr. rmsd 3.01757e+02 9.31887e+01 2.02818e-04 DD step 6339499 load imb.: force 19.6% Step Time Lambda 6339500 126790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10496e+03 1.24637e+04 1.43171e+01 7.03434e+01 -9.07283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54260e+04 -1.53272e+04 -1.25828e+05 3.12749e+04 -9.45533e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 -6.05197e+01 1.97203e-04 DD step 6339999 load imb.: force 20.2% Step Time Lambda 6340000 126800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14567e+03 1.21439e+04 1.33529e+01 4.16843e+01 -9.19225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41721e+04 -1.51248e+04 -1.25875e+05 3.12017e+04 -9.46731e+04 Temperature Pressure (bar) Constr. rmsd 2.98459e+02 -7.81907e+01 1.91324e-04 DD step 6340499 load imb.: force 19.8% Step Time Lambda 6340500 126810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07104e+03 1.22666e+04 2.67937e+01 6.09311e+01 -9.13434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45246e+04 -1.51347e+04 -1.25577e+05 3.09235e+04 -9.46540e+04 Temperature Pressure (bar) Constr. rmsd 2.95798e+02 -1.15861e+01 1.88226e-04 DD step 6340999 load imb.: force 18.8% Step Time Lambda 6341000 126820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94383e+03 1.22349e+04 3.34601e+01 4.80093e+01 -9.08978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50077e+04 -1.52144e+04 -1.25860e+05 3.18121e+04 -9.40477e+04 Temperature Pressure (bar) Constr. rmsd 3.04298e+02 3.07880e+01 1.96539e-04 DD step 6341499 load imb.: force 20.5% Step Time Lambda 6341500 126830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16198e+03 1.21599e+04 1.44378e+01 5.96430e+01 -9.13620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43792e+04 -1.50522e+04 -1.25397e+05 3.14653e+04 -9.39321e+04 Temperature Pressure (bar) Constr. rmsd 3.00981e+02 6.50037e+01 1.98471e-04 DD step 6341999 load imb.: force 16.7% Step Time Lambda 6342000 126840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09760e+03 1.21434e+04 2.65998e+01 4.95037e+01 -9.12363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45229e+04 -1.52102e+04 -1.25652e+05 3.15152e+04 -9.41370e+04 Temperature Pressure (bar) Constr. rmsd 3.01459e+02 -9.97208e+00 2.06726e-04 DD step 6342499 load imb.: force 18.5% Step Time Lambda 6342500 126850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21891e+03 1.20226e+04 3.09200e+01 6.36543e+01 -9.14425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44511e+04 -1.52070e+04 -1.25764e+05 3.14561e+04 -9.43084e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 1.88692e+01 2.05691e-04 DD step 6342999 load imb.: force 16.9% Step Time Lambda 6343000 126860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24662e+03 1.23349e+04 2.92350e+01 6.45692e+01 -9.10042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52692e+04 -1.55290e+04 -1.26127e+05 3.14068e+04 -9.47204e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 2.87639e+01 2.00582e-04 DD step 6343499 load imb.: force 19.1% Step Time Lambda 6343500 126870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99624e+03 1.22561e+04 3.97163e+01 6.31520e+01 -9.10282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45458e+04 -1.52664e+04 -1.25485e+05 3.10932e+04 -9.43919e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 -6.59431e+01 2.01758e-04 DD step 6343999 load imb.: force 23.1% Step Time Lambda 6344000 126880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23582e+03 1.24026e+04 1.83534e+01 5.04265e+01 -9.10945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57109e+04 -1.53706e+04 -1.26469e+05 3.13714e+04 -9.50974e+04 Temperature Pressure (bar) Constr. rmsd 3.00083e+02 4.63723e+01 1.95042e-04 DD step 6344499 load imb.: force 21.5% Step Time Lambda 6344500 126890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15497e+03 1.23762e+04 3.14682e+01 5.96772e+01 -9.12787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54736e+04 -1.53421e+04 -1.26472e+05 3.15215e+04 -9.49507e+04 Temperature Pressure (bar) Constr. rmsd 3.01518e+02 -3.13422e+01 2.00704e-04 DD step 6344999 load imb.: force 19.2% Step Time Lambda 6345000 126900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15370e+03 1.22692e+04 3.37460e+01 9.15676e+01 -9.10027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50237e+04 -1.53604e+04 -1.25839e+05 3.12345e+04 -9.46041e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 -2.09688e+01 2.03408e-04 DD step 6345499 load imb.: force 26.2% Step Time Lambda 6345500 126910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11933e+03 1.22441e+04 2.92565e+01 5.63307e+01 -9.12492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52197e+04 -1.53883e+04 -1.26408e+05 3.15352e+04 -9.48729e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 1.15650e+02 1.88974e-04 DD step 6345999 load imb.: force 18.5% Step Time Lambda 6346000 126920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84305e+03 1.23793e+04 2.77960e+01 5.10123e+01 -9.05475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50601e+04 -1.52590e+04 -1.25565e+05 3.15957e+04 -9.39698e+04 Temperature Pressure (bar) Constr. rmsd 3.02229e+02 6.63394e+00 2.01395e-04 DD step 6346499 load imb.: force 19.4% Step Time Lambda 6346500 126930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90339e+03 1.22732e+04 3.48764e+01 4.91147e+01 -9.09205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44726e+04 -1.50923e+04 -1.25225e+05 3.17079e+04 -9.35170e+04 Temperature Pressure (bar) Constr. rmsd 3.03301e+02 -6.32489e+01 1.88726e-04 DD step 6346999 load imb.: force 20.6% Step Time Lambda 6347000 126940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89152e+03 1.24015e+04 3.02464e+01 7.13581e+01 -9.11239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53323e+04 -1.53121e+04 -1.26374e+05 3.13758e+04 -9.49978e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 1.14944e+02 1.94294e-04 DD step 6347499 load imb.: force 21.8% Step Time Lambda 6347500 126950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15740e+03 1.22481e+04 3.44597e+01 6.29200e+01 -9.11373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52309e+04 -1.53826e+04 -1.26248e+05 3.14943e+04 -9.47536e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -6.75187e+00 2.01477e-04 DD step 6347999 load imb.: force 18.5% Step Time Lambda 6348000 126960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07896e+03 1.22125e+04 2.32779e+01 5.47017e+01 -9.11577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49300e+04 -1.53033e+04 -1.26022e+05 3.13180e+04 -9.47037e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -1.92261e+01 2.00649e-04 DD step 6348499 load imb.: force 20.6% Step Time Lambda 6348500 126970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24541e+03 1.22298e+04 2.69087e+01 6.14083e+01 -9.10372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48594e+04 -1.53078e+04 -1.25641e+05 3.20945e+04 -9.35464e+04 Temperature Pressure (bar) Constr. rmsd 3.06999e+02 4.46006e+01 2.00451e-04 DD step 6348999 load imb.: force 25.1% Step Time Lambda 6349000 126980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96771e+03 1.21821e+04 4.22938e+01 6.16900e+01 -9.05980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49155e+04 -1.53146e+04 -1.25574e+05 3.11481e+04 -9.44262e+04 Temperature Pressure (bar) Constr. rmsd 2.97947e+02 -3.43790e+01 1.93213e-04 DD step 6349499 load imb.: force 21.0% Step Time Lambda 6349500 126990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11446e+03 1.21236e+04 2.91298e+01 5.24937e+01 -9.09932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45152e+04 -1.53433e+04 -1.25532e+05 3.14645e+04 -9.40675e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 1.30114e+01 1.90440e-04 DD step 6349999 load imb.: force 19.2% Step Time Lambda 6350000 127000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00381e+03 1.22080e+04 5.24604e+01 6.57729e+01 -9.08867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46936e+04 -1.52738e+04 -1.25524e+05 3.16477e+04 -9.38763e+04 Temperature Pressure (bar) Constr. rmsd 3.02726e+02 -1.23469e+01 1.96588e-04 DD step 6350499 load imb.: force 24.2% Step Time Lambda 6350500 127010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96017e+03 1.20382e+04 3.92418e+01 4.96201e+01 -9.12599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46454e+04 -1.51029e+04 -1.25921e+05 3.12532e+04 -9.46677e+04 Temperature Pressure (bar) Constr. rmsd 2.98952e+02 6.66032e+01 1.89605e-04 DD step 6350999 load imb.: force 19.0% Step Time Lambda 6351000 127020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98003e+03 1.23485e+04 2.34172e+01 5.76955e+01 -9.12634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50068e+04 -1.53038e+04 -1.26164e+05 3.15844e+04 -9.45799e+04 Temperature Pressure (bar) Constr. rmsd 3.02121e+02 -1.30868e+01 2.09838e-04 DD step 6351499 load imb.: force 23.0% Step Time Lambda 6351500 127030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11949e+03 1.22863e+04 3.53924e+01 4.17169e+01 -9.08364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49812e+04 -1.53174e+04 -1.25652e+05 3.09044e+04 -9.47477e+04 Temperature Pressure (bar) Constr. rmsd 2.95616e+02 -3.34816e+01 1.89478e-04 DD step 6351999 load imb.: force 19.0% Step Time Lambda 6352000 127040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00627e+03 1.21161e+04 3.74175e+01 6.77544e+01 -9.14888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40593e+04 -1.52946e+04 -1.25615e+05 3.12478e+04 -9.43674e+04 Temperature Pressure (bar) Constr. rmsd 2.98901e+02 8.77109e+01 1.94324e-04 DD step 6352499 load imb.: force 21.4% Step Time Lambda 6352500 127050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03835e+03 1.22033e+04 3.01008e+01 6.65803e+01 -9.13102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43473e+04 -1.51114e+04 -1.25431e+05 3.15587e+04 -9.38720e+04 Temperature Pressure (bar) Constr. rmsd 3.01874e+02 -1.41258e+01 1.85718e-04 DD step 6352999 load imb.: force 26.8% Step Time Lambda 6353000 127060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16945e+03 1.22558e+04 3.67997e+01 5.15355e+01 -9.09690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51140e+04 -1.51919e+04 -1.25761e+05 3.11263e+04 -9.46350e+04 Temperature Pressure (bar) Constr. rmsd 2.97738e+02 2.18009e+00 2.01299e-04 DD step 6353499 load imb.: force 21.4% Step Time Lambda 6353500 127070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90807e+03 1.24043e+04 3.96513e+01 3.83953e+01 -9.10244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52837e+04 -1.52771e+04 -1.26195e+05 3.15894e+04 -9.46054e+04 Temperature Pressure (bar) Constr. rmsd 3.02168e+02 -3.50791e+01 1.98928e-04 DD step 6353999 load imb.: force 19.1% Step Time Lambda 6354000 127080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95681e+03 1.22211e+04 3.07242e+01 7.40483e+01 -9.09946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54410e+04 -1.53641e+04 -1.26517e+05 3.14300e+04 -9.50869e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 -5.78618e+01 2.02196e-04 DD step 6354499 load imb.: force 18.7% Step Time Lambda 6354500 127090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98850e+03 1.23602e+04 3.35225e+01 6.52171e+01 -9.11643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48558e+04 -1.53529e+04 -1.25926e+05 3.15278e+04 -9.43977e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 -5.58297e+00 1.93167e-04 DD step 6354999 load imb.: force 25.7% Step Time Lambda 6355000 127100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14269e+03 1.23316e+04 3.46963e+01 5.43042e+01 -9.09011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44344e+04 -1.53127e+04 -1.25085e+05 3.14737e+04 -9.36113e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 -5.15662e+01 1.96673e-04 DD step 6355499 load imb.: force 24.4% Step Time Lambda 6355500 127110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15254e+03 1.22887e+04 3.05471e+01 7.67516e+01 -9.13302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52817e+04 -1.52595e+04 -1.26323e+05 3.15855e+04 -9.47374e+04 Temperature Pressure (bar) Constr. rmsd 3.02131e+02 3.51114e+01 1.90029e-04 DD step 6355999 load imb.: force 18.8% Step Time Lambda 6356000 127120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05157e+03 1.21458e+04 3.64100e+01 6.22845e+01 -9.05213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46019e+04 -1.52643e+04 -1.25091e+05 3.14682e+04 -9.36232e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 9.20444e+01 1.98270e-04 DD step 6356499 load imb.: force 18.9% Step Time Lambda 6356500 127130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93601e+03 1.22216e+04 3.58104e+01 7.44121e+01 -9.08871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49121e+04 -1.51083e+04 -1.25640e+05 3.15679e+04 -9.40717e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 9.44194e+01 2.11272e-04 DD step 6356999 load imb.: force 27.1% Step Time Lambda 6357000 127140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22877e+03 1.23071e+04 3.38447e+01 6.87346e+01 -9.08687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48810e+04 -1.53315e+04 -1.25443e+05 3.15637e+04 -9.38791e+04 Temperature Pressure (bar) Constr. rmsd 3.01922e+02 5.65125e+01 1.90498e-04 DD step 6357499 load imb.: force 18.7% Step Time Lambda 6357500 127150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24219e+03 1.22682e+04 2.61884e+01 7.32269e+01 -9.03464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46259e+04 -1.51863e+04 -1.24549e+05 3.14768e+04 -9.30720e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 1.29755e+01 2.00015e-04 DD step 6357999 load imb.: force 23.8% Step Time Lambda 6358000 127160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19592e+03 1.22171e+04 3.66859e+01 6.37407e+01 -9.04924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48588e+04 -1.52785e+04 -1.25116e+05 3.15512e+04 -9.35651e+04 Temperature Pressure (bar) Constr. rmsd 3.01803e+02 2.12866e+01 2.05216e-04 DD step 6358499 load imb.: force 20.3% Step Time Lambda 6358500 127170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15782e+03 1.23242e+04 3.79629e+01 5.74000e+01 -9.09788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47812e+04 -1.53161e+04 -1.25499e+05 3.16177e+04 -9.38811e+04 Temperature Pressure (bar) Constr. rmsd 3.02439e+02 8.57782e+01 2.01610e-04 DD step 6358999 load imb.: force 23.7% Step Time Lambda 6359000 127180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02541e+03 1.24072e+04 1.60187e+01 5.60400e+01 -9.10518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51322e+04 -1.54499e+04 -1.26129e+05 3.10817e+04 -9.50476e+04 Temperature Pressure (bar) Constr. rmsd 2.97312e+02 -1.27268e+01 1.94804e-04 DD step 6359499 load imb.: force 19.2% Step Time Lambda 6359500 127190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09784e+03 1.23343e+04 2.37793e+01 6.23843e+01 -9.10658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50825e+04 -1.54768e+04 -1.26107e+05 3.14799e+04 -9.46269e+04 Temperature Pressure (bar) Constr. rmsd 3.01120e+02 -7.66780e+01 2.00354e-04 DD step 6359999 load imb.: force 20.5% Step Time Lambda 6360000 127200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92708e+03 1.22719e+04 2.10685e+01 6.62385e+01 -9.08584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44321e+04 -1.51482e+04 -1.25152e+05 3.14948e+04 -9.36577e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 2.36355e+01 1.98357e-04 DD step 6360499 load imb.: force 22.9% Step Time Lambda 6360500 127210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92686e+03 1.21232e+04 3.15640e+01 6.67690e+01 -9.09662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43896e+04 -1.51377e+04 -1.25345e+05 3.11643e+04 -9.41808e+04 Temperature Pressure (bar) Constr. rmsd 2.98102e+02 3.25248e+01 1.83547e-04 DD step 6360999 load imb.: force 23.1% Step Time Lambda 6361000 127220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00554e+03 1.22124e+04 2.51085e+01 5.51951e+01 -9.09223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43227e+04 -1.51483e+04 -1.25095e+05 3.16285e+04 -9.34665e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 -1.01141e+01 1.97154e-04 DD step 6361499 load imb.: force 19.1% Step Time Lambda 6361500 127230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43102e+03 1.21500e+04 2.80010e+01 4.63853e+01 -9.13295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48460e+04 -1.51000e+04 -1.25620e+05 3.13274e+04 -9.42926e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 6.39176e+01 1.97366e-04 DD step 6361999 load imb.: force 18.3% Step Time Lambda 6362000 127240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93733e+03 1.20398e+04 4.77038e+01 5.31074e+01 -9.10308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34700e+04 -1.50077e+04 -1.24431e+05 3.10745e+04 -9.33560e+04 Temperature Pressure (bar) Constr. rmsd 2.97243e+02 -7.01275e+01 1.84401e-04 DD step 6362499 load imb.: force 20.9% Step Time Lambda 6362500 127250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04312e+03 1.22617e+04 3.84043e+01 5.54391e+01 -9.09796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47359e+04 -1.52333e+04 -1.25550e+05 3.10290e+04 -9.45212e+04 Temperature Pressure (bar) Constr. rmsd 2.96808e+02 -1.19390e+02 1.91131e-04 DD step 6362999 load imb.: force 23.6% Step Time Lambda 6363000 127260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71374e+03 1.20310e+04 3.51050e+01 4.91562e+01 -9.09058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44489e+04 -1.50238e+04 -1.25550e+05 3.10477e+04 -9.45019e+04 Temperature Pressure (bar) Constr. rmsd 2.96986e+02 3.69664e+01 1.99900e-04 DD step 6363499 load imb.: force 28.1% Step Time Lambda 6363500 127270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05649e+03 1.24581e+04 4.13570e+01 6.10912e+01 -9.07848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52724e+04 -1.53324e+04 -1.25773e+05 3.13682e+04 -9.44044e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 8.30938e+01 1.99855e-04 DD step 6363999 load imb.: force 24.5% Step Time Lambda 6364000 127280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98027e+03 1.21062e+04 2.29446e+01 6.41933e+01 -9.07429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43368e+04 -1.49654e+04 -1.24871e+05 3.12106e+04 -9.36609e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 5.00622e+00 1.92603e-04 DD step 6364499 load imb.: force 28.2% Step Time Lambda 6364500 127290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97230e+03 1.19355e+04 3.20571e+01 6.54673e+01 -9.09917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40356e+04 -1.50048e+04 -1.25027e+05 3.13084e+04 -9.37184e+04 Temperature Pressure (bar) Constr. rmsd 2.99480e+02 1.61000e+01 1.87944e-04 DD step 6364999 load imb.: force 20.8% Step Time Lambda 6365000 127300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95677e+03 1.23917e+04 3.89560e+01 5.24974e+01 -9.07573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48954e+04 -1.52641e+04 -1.25477e+05 3.14783e+04 -9.39986e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 -3.92637e+01 1.94210e-04 DD step 6365499 load imb.: force 24.5% Step Time Lambda 6365500 127310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00827e+03 1.23519e+04 3.11606e+01 6.01428e+01 -9.08299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45951e+04 -1.53264e+04 -1.25300e+05 3.12852e+04 -9.40148e+04 Temperature Pressure (bar) Constr. rmsd 2.99258e+02 4.42456e+00 1.98476e-04 DD step 6365999 load imb.: force 22.3% Step Time Lambda 6366000 127320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04335e+03 1.22747e+04 4.26063e+01 1.04136e+02 -9.13107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43260e+04 -1.51476e+04 -1.25319e+05 3.14474e+04 -9.38721e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 -1.03417e+02 2.05664e-04 DD step 6366499 load imb.: force 27.3% Step Time Lambda 6366500 127330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99078e+03 1.22184e+04 3.09171e+01 6.48674e+01 -9.07846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44989e+04 -1.52008e+04 -1.25179e+05 3.14239e+04 -9.37555e+04 Temperature Pressure (bar) Constr. rmsd 3.00585e+02 -1.65389e+01 1.99786e-04 DD step 6366999 load imb.: force 19.5% Step Time Lambda 6367000 127340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99027e+03 1.23451e+04 3.26787e+01 4.85384e+01 -9.13346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43210e+04 -1.52024e+04 -1.25441e+05 3.18076e+04 -9.36338e+04 Temperature Pressure (bar) Constr. rmsd 3.04255e+02 -9.75183e+01 1.91044e-04 DD step 6367499 load imb.: force 20.7% Step Time Lambda 6367500 127350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86041e+03 1.24695e+04 2.73405e+01 4.94320e+01 -9.06916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46992e+04 -1.53104e+04 -1.25295e+05 3.17263e+04 -9.35683e+04 Temperature Pressure (bar) Constr. rmsd 3.03478e+02 -9.01262e+01 2.11628e-04 DD step 6367999 load imb.: force 21.5% Step Time Lambda 6368000 127360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95172e+03 1.24128e+04 4.24264e+01 5.80826e+01 -9.14335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42273e+04 -1.52141e+04 -1.25410e+05 3.10626e+04 -9.43472e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 -4.87942e+01 1.96019e-04 DD step 6368499 load imb.: force 20.2% Step Time Lambda 6368500 127370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09237e+03 1.23524e+04 3.97500e+01 5.45853e+01 -9.07754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46883e+04 -1.53015e+04 -1.25226e+05 3.10385e+04 -9.41875e+04 Temperature Pressure (bar) Constr. rmsd 2.96899e+02 3.37668e+01 2.02468e-04 DD step 6368999 load imb.: force 23.8% Step Time Lambda 6369000 127380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02153e+03 1.22078e+04 2.78551e+01 6.49688e+01 -9.06059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48067e+04 -1.51967e+04 -1.25287e+05 3.12652e+04 -9.40219e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 6.36320e+01 1.96218e-04 DD step 6369499 load imb.: force 21.5% Step Time Lambda 6369500 127390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02600e+03 1.23018e+04 2.02946e+01 5.15252e+01 -9.11439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48853e+04 -1.52522e+04 -1.25882e+05 3.16976e+04 -9.41842e+04 Temperature Pressure (bar) Constr. rmsd 3.03203e+02 -5.27515e+01 2.02608e-04 DD step 6369999 load imb.: force 24.9% Step Time Lambda 6370000 127400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18212e+03 1.21547e+04 3.04898e+01 5.33549e+01 -9.09371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47420e+04 -1.52213e+04 -1.25480e+05 3.11236e+04 -9.43562e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 3.19359e+01 1.92930e-04 DD step 6370499 load imb.: force 24.4% Step Time Lambda 6370500 127410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17939e+03 1.22631e+04 2.95327e+01 6.47794e+01 -9.08969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48780e+04 -1.53130e+04 -1.25551e+05 3.09786e+04 -9.45725e+04 Temperature Pressure (bar) Constr. rmsd 2.96326e+02 8.36320e+01 1.99831e-04 DD step 6370999 load imb.: force 26.1% Step Time Lambda 6371000 127420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.66986e+03 1.21688e+04 2.52962e+01 6.23845e+01 -9.11842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46299e+04 -1.52260e+04 -1.26114e+05 3.14101e+04 -9.47036e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 8.43152e+01 1.95156e-04 DD step 6371499 load imb.: force 29.3% Step Time Lambda 6371500 127430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07190e+03 1.23139e+04 3.19174e+01 7.10433e+01 -9.11988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50063e+04 -1.52989e+04 -1.26015e+05 3.17895e+04 -9.42258e+04 Temperature Pressure (bar) Constr. rmsd 3.04082e+02 -3.70968e+01 1.97730e-04 DD step 6371999 load imb.: force 23.8% Step Time Lambda 6372000 127440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24061e+03 1.23235e+04 4.48040e+01 5.29331e+01 -9.09150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49441e+04 -1.52946e+04 -1.25492e+05 3.12829e+04 -9.42090e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 -7.18081e+01 1.88795e-04 DD step 6372499 load imb.: force 23.5% Step Time Lambda 6372500 127450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81734e+03 1.24495e+04 3.11408e+01 7.07980e+01 -9.07670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53715e+04 -1.52922e+04 -1.26062e+05 3.11594e+04 -9.49026e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 7.80078e+00 2.03061e-04 DD step 6372999 load imb.: force 19.8% Step Time Lambda 6373000 127460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93251e+03 1.22089e+04 1.63951e+01 6.23172e+01 -9.14762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50634e+04 -1.51606e+04 -1.26480e+05 3.19669e+04 -9.45132e+04 Temperature Pressure (bar) Constr. rmsd 3.05779e+02 -3.80898e+01 2.13033e-04 DD step 6373499 load imb.: force 26.6% Step Time Lambda 6373500 127470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92187e+03 1.23349e+04 1.66360e+01 6.19254e+01 -9.08088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44422e+04 -1.50819e+04 -1.24998e+05 3.13003e+04 -9.36972e+04 Temperature Pressure (bar) Constr. rmsd 2.99403e+02 -9.64972e+01 1.93369e-04 DD step 6373999 load imb.: force 22.3% Step Time Lambda 6374000 127480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03027e+03 1.22416e+04 2.73097e+01 5.95929e+01 -9.07985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41251e+04 -1.52601e+04 -1.24825e+05 3.14980e+04 -9.33269e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 4.94538e+01 1.95628e-04 DD step 6374499 load imb.: force 28.6% Step Time Lambda 6374500 127490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97552e+03 1.22662e+04 2.24046e+01 8.15450e+01 -9.11757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45631e+04 -1.51396e+04 -1.25533e+05 3.11964e+04 -9.43362e+04 Temperature Pressure (bar) Constr. rmsd 2.98409e+02 9.01522e+01 1.97348e-04 DD step 6374999 load imb.: force 19.8% Step Time Lambda 6375000 127500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05380e+03 1.24000e+04 1.80289e+01 7.96303e+01 -9.11538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47547e+04 -1.51313e+04 -1.25488e+05 3.14440e+04 -9.40443e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 -8.08559e+01 2.03973e-04 DD step 6375499 load imb.: force 22.8% Step Time Lambda 6375500 127510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05841e+03 1.22713e+04 4.75756e+01 7.03815e+01 -9.10619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51758e+04 -1.52110e+04 -1.26001e+05 3.13712e+04 -9.46297e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 -5.34766e+00 1.95810e-04 DD step 6375999 load imb.: force 19.7% Step Time Lambda 6376000 127520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93415e+03 1.21985e+04 1.96859e+01 7.66700e+01 -9.03530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49170e+04 -1.52987e+04 -1.25340e+05 3.16040e+04 -9.37358e+04 Temperature Pressure (bar) Constr. rmsd 3.02307e+02 -6.65609e+01 1.93825e-04 DD step 6376499 load imb.: force 20.2% Step Time Lambda 6376500 127530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09882e+03 1.22509e+04 2.73553e+01 4.94991e+01 -9.16958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42716e+04 -1.53514e+04 -1.25892e+05 3.17570e+04 -9.41352e+04 Temperature Pressure (bar) Constr. rmsd 3.03772e+02 -1.11533e+02 2.02662e-04 DD step 6376999 load imb.: force 19.4% Step Time Lambda 6377000 127540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23592e+03 1.24887e+04 2.47407e+01 7.07823e+01 -9.12040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50029e+04 -1.53920e+04 -1.25779e+05 3.15448e+04 -9.42340e+04 Temperature Pressure (bar) Constr. rmsd 3.01742e+02 2.88145e+01 1.90029e-04 DD step 6377499 load imb.: force 20.1% Step Time Lambda 6377500 127550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00914e+03 1.21794e+04 3.81806e+01 7.00875e+01 -9.09903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46824e+04 -1.53319e+04 -1.25708e+05 3.16881e+04 -9.40197e+04 Temperature Pressure (bar) Constr. rmsd 3.03112e+02 9.80765e+00 2.12354e-04 DD step 6377999 load imb.: force 25.5% Step Time Lambda 6378000 127560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13003e+03 1.23064e+04 4.47277e+01 4.01837e+01 -9.06786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49341e+04 -1.53283e+04 -1.25420e+05 3.14217e+04 -9.39979e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 9.09121e+01 1.97687e-04 DD step 6378499 load imb.: force 19.8% Step Time Lambda 6378500 127570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79100e+03 1.22313e+04 1.58580e+01 7.02014e+01 -9.09502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45514e+04 -1.51726e+04 -1.25566e+05 3.16413e+04 -9.39246e+04 Temperature Pressure (bar) Constr. rmsd 3.02664e+02 -6.35560e+01 2.00492e-04 DD step 6378999 load imb.: force 18.4% Step Time Lambda 6379000 127580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14959e+03 1.23660e+04 3.02165e+01 6.69740e+01 -9.13957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53591e+04 -1.53948e+04 -1.26537e+05 3.14104e+04 -9.51264e+04 Temperature Pressure (bar) Constr. rmsd 3.00456e+02 1.01473e+01 2.07281e-04 DD step 6379499 load imb.: force 20.5% Step Time Lambda 6379500 127590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03380e+03 1.22180e+04 1.86704e+01 6.53148e+01 -9.14912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48219e+04 -1.52623e+04 -1.26240e+05 3.12922e+04 -9.49474e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 2.07700e+01 1.97615e-04 DD step 6379999 load imb.: force 25.7% Step Time Lambda 6380000 127600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05823e+03 1.23345e+04 3.17332e+01 5.83452e+01 -9.14033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49545e+04 -1.52869e+04 -1.26162e+05 3.13846e+04 -9.47773e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 -8.53609e-01 2.02522e-04 DD step 6380499 load imb.: force 19.5% Step Time Lambda 6380500 127610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07114e+03 1.24316e+04 3.12721e+01 5.73332e+01 -9.06872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54938e+04 -1.53817e+04 -1.25971e+05 3.15073e+04 -9.44641e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 2.17638e+01 2.03427e-04 DD step 6380999 load imb.: force 22.8% Step Time Lambda 6381000 127620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03569e+03 1.22805e+04 4.15582e+01 7.75748e+01 -9.11897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49017e+04 -1.53084e+04 -1.25964e+05 3.09654e+04 -9.49991e+04 Temperature Pressure (bar) Constr. rmsd 2.96199e+02 -3.17495e+01 1.90172e-04 DD step 6381499 load imb.: force 21.0% Step Time Lambda 6381500 127630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17631e+03 1.22346e+04 3.37617e+01 6.48242e+01 -9.12214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48565e+04 -1.53376e+04 -1.25906e+05 3.11624e+04 -9.47436e+04 Temperature Pressure (bar) Constr. rmsd 2.98083e+02 3.44127e+01 1.98603e-04 DD step 6381999 load imb.: force 20.9% Step Time Lambda 6382000 127640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94979e+03 1.26351e+04 3.19422e+01 5.65322e+01 -9.16524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50076e+04 -1.54224e+04 -1.26409e+05 3.12673e+04 -9.51418e+04 Temperature Pressure (bar) Constr. rmsd 2.99087e+02 -3.40800e+01 1.96845e-04 DD step 6382499 load imb.: force 20.3% Step Time Lambda 6382500 127650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03398e+03 1.25813e+04 4.52053e+01 5.86225e+01 -9.12558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50559e+04 -1.53067e+04 -1.25899e+05 3.21302e+04 -9.37691e+04 Temperature Pressure (bar) Constr. rmsd 3.07341e+02 -5.20647e+01 1.94327e-04 DD step 6382999 load imb.: force 17.1% Step Time Lambda 6383000 127660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00636e+03 1.20413e+04 4.41171e+01 4.56126e+01 -9.12025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46251e+04 -1.51202e+04 -1.25811e+05 3.15931e+04 -9.42174e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 1.54542e+00 2.07098e-04 DD step 6383499 load imb.: force 17.1% Step Time Lambda 6383500 127670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10182e+03 1.24250e+04 2.49938e+01 5.00088e+01 -9.12271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50602e+04 -1.52467e+04 -1.25932e+05 3.15827e+04 -9.43494e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 1.06333e+02 1.96559e-04 DD step 6383999 load imb.: force 18.3% Step Time Lambda 6384000 127680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06316e+03 1.22033e+04 3.00370e+01 5.88906e+01 -9.11906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48229e+04 -1.51391e+04 -1.25797e+05 3.12870e+04 -9.45102e+04 Temperature Pressure (bar) Constr. rmsd 2.99276e+02 1.43617e+01 1.98621e-04 DD step 6384499 load imb.: force 19.7% Step Time Lambda 6384500 127690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08954e+03 1.22783e+04 2.52446e+01 7.56469e+01 -9.08115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50889e+04 -1.54455e+04 -1.25877e+05 3.18739e+04 -9.40034e+04 Temperature Pressure (bar) Constr. rmsd 3.04889e+02 -2.08344e+01 2.04188e-04 DD step 6384999 load imb.: force 23.6% Step Time Lambda 6385000 127700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06378e+03 1.22611e+04 3.35037e+01 5.59572e+01 -9.09395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54938e+04 -1.53445e+04 -1.26363e+05 3.15686e+04 -9.47949e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 -1.26525e+02 2.04326e-04 DD step 6385499 load imb.: force 23.6% Step Time Lambda 6385500 127710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02056e+03 1.20331e+04 1.70655e+01 5.09752e+01 -9.13132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38901e+04 -1.50477e+04 -1.25129e+05 3.13584e+04 -9.37710e+04 Temperature Pressure (bar) Constr. rmsd 2.99958e+02 -2.80560e+00 1.98358e-04 DD step 6385999 load imb.: force 19.1% Step Time Lambda 6386000 127720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06097e+03 1.22728e+04 3.00780e+01 4.72682e+01 -9.06763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48696e+04 -1.51592e+04 -1.25294e+05 3.13014e+04 -9.39926e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 6.13696e+01 1.93222e-04 DD step 6386499 load imb.: force 20.9% Step Time Lambda 6386500 127730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08943e+03 1.21661e+04 4.15759e+01 6.00180e+01 -9.13414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46321e+04 -1.52534e+04 -1.25870e+05 3.12026e+04 -9.46672e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 1.35652e+02 2.04791e-04 DD step 6386999 load imb.: force 20.0% Step Time Lambda 6387000 127740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97448e+03 1.21891e+04 3.24035e+01 5.87762e+01 -9.11358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47377e+04 -1.51163e+04 -1.25735e+05 3.17153e+04 -9.40199e+04 Temperature Pressure (bar) Constr. rmsd 3.03372e+02 -2.70080e+01 1.80244e-04 DD step 6387499 load imb.: force 24.8% Step Time Lambda 6387500 127750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21920e+03 1.23374e+04 2.96460e+01 4.73275e+01 -9.06977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53593e+04 -1.53539e+04 -1.25777e+05 3.16322e+04 -9.41451e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 -2.41203e+01 1.97713e-04 DD step 6387999 load imb.: force 23.6% Step Time Lambda 6388000 127760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02986e+03 1.23354e+04 2.06342e+01 5.51484e+01 -9.11412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45760e+04 -1.53277e+04 -1.25604e+05 3.17511e+04 -9.38528e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 -2.16576e+01 1.95882e-04 DD step 6388499 load imb.: force 19.7% Step Time Lambda 6388500 127770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07728e+03 1.22789e+04 3.59511e+01 5.86488e+01 -9.09367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46727e+04 -1.52035e+04 -1.25362e+05 3.15501e+04 -9.38120e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 -7.25758e+01 1.97192e-04 DD step 6388999 load imb.: force 22.2% Step Time Lambda 6389000 127780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91714e+03 1.22760e+04 2.30823e+01 6.50924e+01 -9.11978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55107e+04 -1.52590e+04 -1.26686e+05 3.10994e+04 -9.55869e+04 Temperature Pressure (bar) Constr. rmsd 2.97481e+02 9.75388e+01 1.87647e-04 DD step 6389499 load imb.: force 23.3% Step Time Lambda 6389500 127790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01513e+03 1.22372e+04 2.79340e+01 4.57504e+01 -9.14353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45844e+04 -1.53127e+04 -1.26006e+05 3.15592e+04 -9.44472e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 -8.19105e+01 2.06749e-04 DD step 6389999 load imb.: force 23.9% Step Time Lambda 6390000 127800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15171e+03 1.22355e+04 2.85977e+01 6.33648e+01 -9.14276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44603e+04 -1.50133e+04 -1.25422e+05 3.15150e+04 -9.39070e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 8.29528e+00 1.88580e-04 DD step 6390499 load imb.: force 23.9% Step Time Lambda 6390500 127810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21471e+03 1.21252e+04 2.38330e+01 7.44468e+01 -9.14367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44077e+04 -1.51723e+04 -1.25579e+05 3.11770e+04 -9.44016e+04 Temperature Pressure (bar) Constr. rmsd 2.98223e+02 3.57750e+00 1.95804e-04 DD step 6390999 load imb.: force 21.5% Step Time Lambda 6391000 127820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05770e+03 1.23037e+04 2.40001e+01 4.91872e+01 -9.05953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48069e+04 -1.52788e+04 -1.25247e+05 3.12374e+04 -9.40091e+04 Temperature Pressure (bar) Constr. rmsd 2.98801e+02 -1.05145e+01 1.90679e-04 DD step 6391499 load imb.: force 20.0% Step Time Lambda 6391500 127830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06486e+03 1.22660e+04 3.62714e+01 6.27620e+01 -9.11488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43747e+04 -1.51766e+04 -1.25270e+05 3.05824e+04 -9.46879e+04 Temperature Pressure (bar) Constr. rmsd 2.92536e+02 -2.75196e+01 1.86064e-04 DD step 6391999 load imb.: force 24.8% Step Time Lambda 6392000 127840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04791e+03 1.20203e+04 3.12726e+01 6.77199e+01 -9.08936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51391e+04 -1.50948e+04 -1.25960e+05 3.10578e+04 -9.49026e+04 Temperature Pressure (bar) Constr. rmsd 2.97083e+02 -1.04922e+02 2.00583e-04 DD step 6392499 load imb.: force 20.7% Step Time Lambda 6392500 127850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97549e+03 1.23693e+04 2.24262e+01 5.83647e+01 -9.09834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53951e+04 -1.53022e+04 -1.26255e+05 3.09835e+04 -9.52715e+04 Temperature Pressure (bar) Constr. rmsd 2.96373e+02 -4.05183e+01 1.88458e-04 DD step 6392999 load imb.: force 20.6% Step Time Lambda 6393000 127860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22165e+03 1.21483e+04 2.30311e+01 6.29090e+01 -9.10856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45269e+04 -1.52742e+04 -1.25431e+05 3.08927e+04 -9.45381e+04 Temperature Pressure (bar) Constr. rmsd 2.95504e+02 -4.72777e+01 1.82906e-04 DD step 6393499 load imb.: force 24.6% Step Time Lambda 6393500 127870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09109e+03 1.22762e+04 5.51522e+01 6.62279e+01 -9.04966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54250e+04 -1.51618e+04 -1.25595e+05 3.16294e+04 -9.39654e+04 Temperature Pressure (bar) Constr. rmsd 3.02551e+02 3.81262e+01 1.98579e-04 DD step 6393999 load imb.: force 24.0% Step Time Lambda 6394000 127880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03211e+03 1.23913e+04 3.57439e+01 6.07734e+01 -9.07410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52151e+04 -1.52777e+04 -1.25714e+05 3.13678e+04 -9.43460e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 1.13919e+01 1.83409e-04 DD step 6394499 load imb.: force 22.4% Step Time Lambda 6394500 127890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15590e+03 1.23455e+04 3.04783e+01 3.69812e+01 -9.10155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48069e+04 -1.53470e+04 -1.25601e+05 3.14949e+04 -9.41057e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 1.85905e+01 1.98475e-04 DD step 6394999 load imb.: force 19.3% Step Time Lambda 6395000 127900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09314e+03 1.23276e+04 2.20208e+01 5.80247e+01 -9.09706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49456e+04 -1.52982e+04 -1.25714e+05 3.14244e+04 -9.42892e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 2.34862e+01 1.88475e-04 DD step 6395499 load imb.: force 23.9% Step Time Lambda 6395500 127910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13564e+03 1.24039e+04 3.55578e+01 6.21848e+01 -9.08157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50846e+04 -1.53659e+04 -1.25629e+05 3.10705e+04 -9.45585e+04 Temperature Pressure (bar) Constr. rmsd 2.97204e+02 -3.90630e+01 1.88400e-04 DD step 6395999 load imb.: force 18.6% Step Time Lambda 6396000 127920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10029e+03 1.22832e+04 2.71515e+01 8.72640e+01 -9.15300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49015e+04 -1.51967e+04 -1.26130e+05 3.13348e+04 -9.47955e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 1.02476e+01 1.85354e-04 DD step 6396499 load imb.: force 17.1% Step Time Lambda 6396500 127930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11444e+03 1.21627e+04 3.60363e+01 8.09647e+01 -9.10596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48238e+04 -1.52540e+04 -1.25743e+05 3.11875e+04 -9.45558e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 2.21653e+01 1.96543e-04 DD step 6396999 load imb.: force 24.2% Step Time Lambda 6397000 127940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04902e+03 1.25004e+04 1.70839e+01 5.62640e+01 -9.13738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51934e+04 -1.53175e+04 -1.26262e+05 3.14368e+04 -9.48252e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 4.07050e+01 1.90295e-04 DD step 6397499 load imb.: force 24.5% Step Time Lambda 6397500 127950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13498e+03 1.23652e+04 2.48074e+01 5.73313e+01 -9.04837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49813e+04 -1.52617e+04 -1.25144e+05 3.11139e+04 -9.40304e+04 Temperature Pressure (bar) Constr. rmsd 2.97620e+02 -1.67775e+01 1.96577e-04 DD step 6397999 load imb.: force 20.1% Step Time Lambda 6398000 127960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98974e+03 1.22747e+04 4.17068e+01 7.31561e+01 -9.06939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51814e+04 -1.52333e+04 -1.25729e+05 3.13967e+04 -9.43325e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 4.54221e+01 2.00047e-04 DD step 6398499 load imb.: force 22.8% Step Time Lambda 6398500 127970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04851e+03 1.23509e+04 2.17887e+01 6.63042e+01 -9.09059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46060e+04 -1.52092e+04 -1.25234e+05 3.17534e+04 -9.34801e+04 Temperature Pressure (bar) Constr. rmsd 3.03737e+02 9.69784e+00 1.99248e-04 DD step 6398999 load imb.: force 23.3% Step Time Lambda 6399000 127980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08066e+03 1.22849e+04 2.28670e+01 7.06618e+01 -9.10789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47745e+04 -1.53507e+04 -1.25745e+05 3.11257e+04 -9.46192e+04 Temperature Pressure (bar) Constr. rmsd 2.97732e+02 -1.40914e+01 1.98513e-04 DD step 6399499 load imb.: force 24.4% Step Time Lambda 6399500 127990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95848e+03 1.22913e+04 3.46694e+01 9.94124e+01 -9.08408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47656e+04 -1.51738e+04 -1.25396e+05 3.13955e+04 -9.40008e+04 Temperature Pressure (bar) Constr. rmsd 3.00314e+02 7.18920e+01 1.95078e-04 DD step 6399999 load imb.: force 20.5% Step Time Lambda 6400000 128000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93963e+03 1.23269e+04 1.98509e+01 6.13208e+01 -9.03929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44804e+04 -1.53076e+04 -1.24833e+05 3.13363e+04 -9.34969e+04 Temperature Pressure (bar) Constr. rmsd 2.99747e+02 -1.10034e+02 1.96421e-04 DD step 6400499 load imb.: force 23.5% Step Time Lambda 6400500 128010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20897e+03 1.23983e+04 2.66782e+01 8.93932e+01 -9.14314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46126e+04 -1.53453e+04 -1.25666e+05 3.09948e+04 -9.46711e+04 Temperature Pressure (bar) Constr. rmsd 2.96481e+02 -8.98192e+01 1.97590e-04 DD step 6400999 load imb.: force 19.5% Step Time Lambda 6401000 128020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10958e+03 1.23904e+04 3.03968e+01 6.22286e+01 -9.13353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48926e+04 -1.53593e+04 -1.25995e+05 3.12604e+04 -9.47342e+04 Temperature Pressure (bar) Constr. rmsd 2.99021e+02 4.05781e+01 2.04526e-04 DD step 6401499 load imb.: force 25.5% Step Time Lambda 6401500 128030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98706e+03 1.24547e+04 2.92559e+01 7.22902e+01 -9.09676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48304e+04 -1.53220e+04 -1.25577e+05 3.15212e+04 -9.40556e+04 Temperature Pressure (bar) Constr. rmsd 3.01515e+02 5.19318e+01 2.08940e-04 DD step 6401999 load imb.: force 22.8% Step Time Lambda 6402000 128040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97700e+03 1.21263e+04 4.51308e+01 6.67051e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43536e+04 -1.53000e+04 -1.25715e+05 3.14301e+04 -9.42849e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 -1.71802e+01 1.99564e-04 DD step 6402499 load imb.: force 25.7% Step Time Lambda 6402500 128050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93786e+03 1.21063e+04 2.31627e+01 7.41121e+01 -9.14063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47434e+04 -1.51192e+04 -1.26127e+05 3.13931e+04 -9.47344e+04 Temperature Pressure (bar) Constr. rmsd 3.00290e+02 3.90706e+01 1.90689e-04 DD step 6402999 load imb.: force 26.6% Step Time Lambda 6403000 128060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11283e+03 1.23342e+04 2.79671e+01 6.33606e+01 -9.13088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51470e+04 -1.53455e+04 -1.26263e+05 3.16396e+04 -9.46234e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 1.60007e+00 2.14197e-04 DD step 6403499 load imb.: force 22.6% Step Time Lambda 6403500 128070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09747e+03 1.23007e+04 2.94876e+01 5.62180e+01 -9.06484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48747e+04 -1.52615e+04 -1.25301e+05 3.14003e+04 -9.39005e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 -2.71109e+01 1.98654e-04 DD step 6403999 load imb.: force 21.8% Step Time Lambda 6404000 128080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12438e+03 1.24187e+04 3.19103e+01 6.11721e+01 -9.14746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50377e+04 -1.54863e+04 -1.26363e+05 3.19534e+04 -9.44091e+04 Temperature Pressure (bar) Constr. rmsd 3.05650e+02 -8.04125e+00 1.97655e-04 DD step 6404499 load imb.: force 17.3% Step Time Lambda 6404500 128090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22113e+03 1.24204e+04 2.64916e+01 6.83970e+01 -9.11514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50017e+04 -1.53864e+04 -1.25803e+05 3.13357e+04 -9.44673e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 5.20565e+01 2.03636e-04 DD step 6404999 load imb.: force 19.6% Step Time Lambda 6405000 128100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92617e+03 1.20368e+04 2.64400e+01 6.13177e+01 -9.10155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38464e+04 -1.51623e+04 -1.24973e+05 3.12562e+04 -9.37173e+04 Temperature Pressure (bar) Constr. rmsd 2.98980e+02 -6.06822e+01 2.07574e-04 DD step 6405499 load imb.: force 19.4% Step Time Lambda 6405500 128110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23935e+03 1.22808e+04 2.88028e+01 8.39564e+01 -9.08675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48521e+04 -1.53113e+04 -1.25398e+05 3.07526e+04 -9.46454e+04 Temperature Pressure (bar) Constr. rmsd 2.94164e+02 -2.11074e+01 1.91275e-04 DD step 6405999 load imb.: force 19.4% Step Time Lambda 6406000 128120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09015e+03 1.20948e+04 2.41445e+01 6.62677e+01 -9.12831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38510e+04 -1.51990e+04 -1.25058e+05 3.11937e+04 -9.38640e+04 Temperature Pressure (bar) Constr. rmsd 2.98383e+02 6.73400e+01 1.91991e-04 DD step 6406499 load imb.: force 23.3% Step Time Lambda 6406500 128130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01875e+03 1.22867e+04 2.20427e+01 7.98541e+01 -9.07545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46557e+04 -1.52291e+04 -1.25232e+05 3.13703e+04 -9.38616e+04 Temperature Pressure (bar) Constr. rmsd 3.00072e+02 3.68266e+00 2.05629e-04 DD step 6406999 load imb.: force 23.9% Step Time Lambda 6407000 128140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98692e+03 1.22604e+04 3.71561e+01 7.01183e+01 -9.08867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47137e+04 -1.53290e+04 -1.25575e+05 3.14517e+04 -9.41231e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 -5.41959e+01 2.03456e-04 DD step 6407499 load imb.: force 21.8% Step Time Lambda 6407500 128150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27831e+03 1.22979e+04 2.72963e+01 5.03847e+01 -9.12817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49427e+04 -1.52326e+04 -1.25803e+05 3.13201e+04 -9.44829e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 1.76856e+01 1.90513e-04 DD step 6407999 load imb.: force 26.8% Step Time Lambda 6408000 128160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09650e+03 1.23095e+04 2.58038e+01 6.45988e+01 -9.08610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45266e+04 -1.52842e+04 -1.25175e+05 3.14517e+04 -9.37237e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 -7.66321e+01 1.87955e-04 DD step 6408499 load imb.: force 24.2% Step Time Lambda 6408500 128170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05441e+03 1.21980e+04 1.88847e+01 4.73410e+01 -9.07984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43831e+04 -1.52167e+04 -1.25079e+05 3.13957e+04 -9.36837e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 -6.91152e+01 1.86837e-04 DD step 6408999 load imb.: force 24.0% Step Time Lambda 6409000 128180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06341e+03 1.22684e+04 2.59370e+01 5.13631e+01 -9.16298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48582e+04 -1.52566e+04 -1.26336e+05 3.16290e+04 -9.47066e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 -4.03763e+01 1.91826e-04 DD step 6409499 load imb.: force 20.7% Step Time Lambda 6409500 128190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05753e+03 1.23507e+04 2.12072e+01 6.20642e+01 -9.11384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43681e+04 -1.53275e+04 -1.25342e+05 3.15604e+04 -9.37820e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 8.36182e-03 1.84667e-04 DD step 6409999 load imb.: force 25.9% Step Time Lambda 6410000 128200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10476e+03 1.22014e+04 3.28924e+01 6.25654e+01 -9.13467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46656e+04 -1.51515e+04 -1.25762e+05 3.18734e+04 -9.38889e+04 Temperature Pressure (bar) Constr. rmsd 3.04885e+02 3.23987e+01 1.96433e-04 DD step 6410499 load imb.: force 25.9% Step Time Lambda 6410500 128210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21207e+03 1.21893e+04 3.30327e+01 7.54587e+01 -9.12319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49524e+04 -1.52954e+04 -1.25970e+05 3.13317e+04 -9.46381e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 7.24115e+01 1.96023e-04 DD step 6410999 load imb.: force 21.2% Step Time Lambda 6411000 128220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97675e+03 1.21650e+04 3.87234e+01 5.86120e+01 -9.11750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45051e+04 -1.51484e+04 -1.25589e+05 3.14946e+04 -9.40947e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 1.93717e+01 2.02334e-04 DD step 6411499 load imb.: force 19.1% Step Time Lambda 6411500 128230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16953e+03 1.24221e+04 3.67319e+01 7.17993e+01 -9.13000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50633e+04 -1.53251e+04 -1.25988e+05 3.17455e+04 -9.42428e+04 Temperature Pressure (bar) Constr. rmsd 3.03661e+02 -2.49261e+01 2.02504e-04 DD step 6411999 load imb.: force 21.4% Step Time Lambda 6412000 128240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84091e+03 1.21803e+04 3.41551e+01 7.37383e+01 -9.08891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46542e+04 -1.51114e+04 -1.25526e+05 3.13028e+04 -9.42229e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 -1.39677e+01 1.88413e-04 DD step 6412499 load imb.: force 21.8% Step Time Lambda 6412500 128250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80028e+03 1.22010e+04 3.72858e+01 4.67946e+01 -9.16957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48657e+04 -1.50881e+04 -1.26564e+05 3.16504e+04 -9.49136e+04 Temperature Pressure (bar) Constr. rmsd 3.02752e+02 1.99013e+01 1.97919e-04 DD step 6412999 load imb.: force 24.4% Step Time Lambda 6413000 128260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05813e+03 1.24104e+04 1.69303e+01 7.00609e+01 -9.13416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50946e+04 -1.52750e+04 -1.26156e+05 3.14289e+04 -9.47268e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 9.33446e+01 1.95894e-04 DD step 6413499 load imb.: force 24.4% Step Time Lambda 6413500 128270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02239e+03 1.24317e+04 2.65965e+01 7.92439e+01 -9.13819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47348e+04 -1.52479e+04 -1.25805e+05 3.10872e+04 -9.47176e+04 Temperature Pressure (bar) Constr. rmsd 2.97365e+02 2.34818e+01 1.92238e-04 DD step 6413999 load imb.: force 18.5% Step Time Lambda 6414000 128280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11985e+03 1.23686e+04 1.86824e+01 4.88066e+01 -9.10619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47726e+04 -1.53995e+04 -1.25678e+05 3.11772e+04 -9.45008e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 -2.54881e+01 2.00634e-04 DD step 6414499 load imb.: force 26.2% Step Time Lambda 6414500 128290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09319e+03 1.19954e+04 4.18506e+01 6.51303e+01 -9.04842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43261e+04 -1.51622e+04 -1.24777e+05 3.15805e+04 -9.31964e+04 Temperature Pressure (bar) Constr. rmsd 3.02083e+02 5.45315e+01 2.01486e-04 DD step 6414999 load imb.: force 23.6% Step Time Lambda 6415000 128300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05145e+03 1.21577e+04 2.55937e+01 5.70736e+01 -9.14189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42843e+04 -1.50245e+04 -1.25436e+05 3.16136e+04 -9.38223e+04 Temperature Pressure (bar) Constr. rmsd 3.02399e+02 -1.42429e+01 2.04415e-04 DD step 6415499 load imb.: force 20.2% Step Time Lambda 6415500 128310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04914e+03 1.20380e+04 2.70807e+01 7.33566e+01 -9.10467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46315e+04 -1.51400e+04 -1.25631e+05 3.20533e+04 -9.35774e+04 Temperature Pressure (bar) Constr. rmsd 3.06605e+02 -4.71440e+01 1.95376e-04 DD step 6415999 load imb.: force 20.1% Step Time Lambda 6416000 128320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16385e+03 1.21734e+04 2.51325e+01 4.90356e+01 -9.09592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43065e+04 -1.52725e+04 -1.25127e+05 3.06569e+04 -9.44700e+04 Temperature Pressure (bar) Constr. rmsd 2.93248e+02 -8.87807e-01 1.91666e-04 DD step 6416499 load imb.: force 20.3% Step Time Lambda 6416500 128330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03066e+03 1.23764e+04 3.61364e+01 6.04780e+01 -9.12204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52004e+04 -1.53406e+04 -1.26258e+05 3.14502e+04 -9.48076e+04 Temperature Pressure (bar) Constr. rmsd 3.00836e+02 -7.21436e+01 1.96295e-04 DD step 6416999 load imb.: force 20.2% Step Time Lambda 6417000 128340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16808e+03 1.21413e+04 4.12603e+01 5.52228e+01 -9.07849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49058e+04 -1.52209e+04 -1.25506e+05 3.12149e+04 -9.42909e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 1.21550e+02 1.91030e-04 DD step 6417499 load imb.: force 22.3% Step Time Lambda 6417500 128350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94439e+03 1.24949e+04 2.53092e+01 5.62426e+01 -9.03390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59117e+04 -1.53856e+04 -1.26115e+05 3.12818e+04 -9.48336e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 1.17158e+02 1.97390e-04 DD step 6417999 load imb.: force 21.5% Step Time Lambda 6418000 128360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06479e+03 1.22231e+04 2.66368e+01 6.90451e+01 -9.09200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53177e+04 -1.53226e+04 -1.26177e+05 3.13812e+04 -9.47956e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 1.21252e+01 2.02002e-04 DD step 6418499 load imb.: force 22.6% Step Time Lambda 6418500 128370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20828e+03 1.24023e+04 2.60371e+01 7.83570e+01 -9.09896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43698e+04 -1.54258e+04 -1.25070e+05 3.14171e+04 -9.36532e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 2.22037e+01 1.91289e-04 DD step 6418999 load imb.: force 20.9% Step Time Lambda 6419000 128380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11721e+03 1.24208e+04 2.93208e+01 6.14095e+01 -9.13797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47413e+04 -1.53223e+04 -1.25814e+05 3.10549e+04 -9.47596e+04 Temperature Pressure (bar) Constr. rmsd 2.97055e+02 -6.84451e+00 1.94324e-04 DD step 6419499 load imb.: force 26.0% Step Time Lambda 6419500 128390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95646e+03 1.24062e+04 2.13361e+01 4.95636e+01 -9.08734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47673e+04 -1.53112e+04 -1.25518e+05 3.15878e+04 -9.39305e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 2.20695e+01 1.86886e-04 DD step 6419999 load imb.: force 19.2% Step Time Lambda 6420000 128400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93252e+03 1.21232e+04 4.51735e+01 6.39505e+01 -9.15964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40639e+04 -1.51673e+04 -1.25663e+05 3.12640e+04 -9.43988e+04 Temperature Pressure (bar) Constr. rmsd 2.99056e+02 2.65458e+01 1.97096e-04 DD step 6420499 load imb.: force 17.5% Step Time Lambda 6420500 128410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05354e+03 1.20398e+04 2.60243e+01 4.59697e+01 -9.08049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42872e+04 -1.51474e+04 -1.25074e+05 3.12373e+04 -9.38369e+04 Temperature Pressure (bar) Constr. rmsd 2.98800e+02 -9.55090e+01 2.04425e-04 DD step 6420999 load imb.: force 23.1% Step Time Lambda 6421000 128420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05094e+03 1.22642e+04 3.96911e+01 6.87537e+01 -9.09464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46804e+04 -1.52013e+04 -1.25404e+05 3.16305e+04 -9.37740e+04 Temperature Pressure (bar) Constr. rmsd 3.02561e+02 -5.66074e+01 1.99936e-04 DD step 6421499 load imb.: force 17.0% Step Time Lambda 6421500 128430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11458e+03 1.19736e+04 2.65165e+01 7.48740e+01 -9.12014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47260e+04 -1.51007e+04 -1.25838e+05 3.14433e+04 -9.43952e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 -4.95555e+01 1.87618e-04 DD step 6421999 load imb.: force 19.7% Step Time Lambda 6422000 128440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18300e+03 1.23230e+04 3.97909e+01 6.39164e+01 -9.11168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49515e+04 -1.54083e+04 -1.25867e+05 3.14000e+04 -9.44668e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -3.17650e+01 1.99954e-04 DD step 6422499 load imb.: force 21.7% Step Time Lambda 6422500 128450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14905e+03 1.23339e+04 4.81148e+01 8.49455e+01 -9.09330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49734e+04 -1.53500e+04 -1.25640e+05 3.15054e+04 -9.41350e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 3.79885e+00 1.92150e-04 DD step 6422999 load imb.: force 24.1% Step Time Lambda 6423000 128460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94693e+03 1.21141e+04 2.44909e+01 7.48802e+01 -9.13537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45815e+04 -1.50972e+04 -1.25872e+05 3.15361e+04 -9.43358e+04 Temperature Pressure (bar) Constr. rmsd 3.01658e+02 -1.28137e+01 1.97361e-04 DD step 6423499 load imb.: force 23.6% Step Time Lambda 6423500 128470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15392e+03 1.22952e+04 3.11655e+01 4.71841e+01 -9.14637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40354e+04 -1.52532e+04 -1.25225e+05 3.15006e+04 -9.37243e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 -5.23347e+01 2.00472e-04 DD step 6423999 load imb.: force 20.1% Step Time Lambda 6424000 128480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02831e+03 1.24543e+04 3.78452e+01 5.78862e+01 -9.06535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49564e+04 -1.53548e+04 -1.25386e+05 3.16628e+04 -9.37235e+04 Temperature Pressure (bar) Constr. rmsd 3.02870e+02 3.90294e+01 1.94029e-04 DD step 6424499 load imb.: force 19.3% Step Time Lambda 6424500 128490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08105e+03 1.22444e+04 5.04151e+01 8.19941e+01 -9.06946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51199e+04 -1.53912e+04 -1.25748e+05 3.11663e+04 -9.45815e+04 Temperature Pressure (bar) Constr. rmsd 2.98121e+02 8.49525e+01 1.99508e-04 DD step 6424999 load imb.: force 17.8% Step Time Lambda 6425000 128500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13568e+03 1.24894e+04 3.13275e+01 5.39366e+01 -9.11265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51158e+04 -1.54566e+04 -1.25989e+05 3.12188e+04 -9.47699e+04 Temperature Pressure (bar) Constr. rmsd 2.98623e+02 3.18904e+01 2.03847e-04 DD step 6425499 load imb.: force 23.9% Step Time Lambda 6425500 128510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17389e+03 1.22145e+04 2.76809e+01 6.14561e+01 -9.11669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46553e+04 -1.51879e+04 -1.25533e+05 3.12828e+04 -9.42497e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 4.99603e-01 1.92207e-04 DD step 6425999 load imb.: force 20.9% Step Time Lambda 6426000 128520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92940e+03 1.22116e+04 3.31207e+01 6.83839e+01 -9.10291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47004e+04 -1.51863e+04 -1.25673e+05 3.15411e+04 -9.41321e+04 Temperature Pressure (bar) Constr. rmsd 3.01706e+02 -8.18294e+01 1.99489e-04 DD step 6426499 load imb.: force 22.8% Step Time Lambda 6426500 128530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92550e+03 1.22060e+04 1.66796e+01 6.26403e+01 -9.11913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51498e+04 -1.50905e+04 -1.26221e+05 3.14326e+04 -9.47882e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 1.59537e+01 1.90677e-04 DD step 6426999 load imb.: force 24.2% Step Time Lambda 6427000 128540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09831e+03 1.24340e+04 3.23456e+01 3.95915e+01 -9.10463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51394e+04 -1.54070e+04 -1.25988e+05 3.15074e+04 -9.44810e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 -2.81217e+01 2.06603e-04 DD step 6427499 load imb.: force 25.8% Step Time Lambda 6427500 128550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02533e+03 1.20870e+04 2.24408e+01 5.60058e+01 -9.05140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45656e+04 -1.52368e+04 -1.25126e+05 3.12435e+04 -9.38821e+04 Temperature Pressure (bar) Constr. rmsd 2.98860e+02 -2.48131e+01 1.92272e-04 DD step 6427999 load imb.: force 19.3% Step Time Lambda 6428000 128560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06483e+03 1.22001e+04 3.02376e+01 5.34229e+01 -9.09680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51278e+04 -1.51685e+04 -1.25916e+05 3.16593e+04 -9.42564e+04 Temperature Pressure (bar) Constr. rmsd 3.02836e+02 1.42587e+01 1.79154e-04 DD step 6428499 load imb.: force 23.1% Step Time Lambda 6428500 128570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96011e+03 1.24092e+04 3.15876e+01 5.81097e+01 -9.14275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53859e+04 -1.53026e+04 -1.26657e+05 3.13344e+04 -9.53226e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 8.13039e+01 1.85309e-04 DD step 6428999 load imb.: force 22.0% Step Time Lambda 6429000 128580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02774e+03 1.24271e+04 4.27702e+01 6.12407e+01 -9.11150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46842e+04 -1.52142e+04 -1.25455e+05 3.18788e+04 -9.35758e+04 Temperature Pressure (bar) Constr. rmsd 3.04936e+02 1.10227e+01 1.95468e-04 DD step 6429499 load imb.: force 24.0% Step Time Lambda 6429500 128590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07497e+03 1.21885e+04 1.86602e+01 4.63815e+01 -9.08727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47710e+04 -1.52910e+04 -1.25606e+05 3.18094e+04 -9.37968e+04 Temperature Pressure (bar) Constr. rmsd 3.04273e+02 -1.87204e+00 1.96706e-04 DD step 6429999 load imb.: force 22.7% Step Time Lambda 6430000 128600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25048e+03 1.21256e+04 3.55112e+01 5.71132e+01 -9.09399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49049e+04 -1.53113e+04 -1.25687e+05 3.18865e+04 -9.38008e+04 Temperature Pressure (bar) Constr. rmsd 3.05010e+02 6.02594e+01 1.93777e-04 DD step 6430499 load imb.: force 26.1% Step Time Lambda 6430500 128610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89236e+03 1.22439e+04 3.99694e+01 4.94267e+01 -9.10649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44510e+04 -1.51298e+04 -1.25420e+05 3.11834e+04 -9.42365e+04 Temperature Pressure (bar) Constr. rmsd 2.98284e+02 1.59919e+01 2.03949e-04 DD step 6430999 load imb.: force 21.2% Step Time Lambda 6431000 128620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29635e+03 1.20290e+04 1.72593e+01 7.27988e+01 -9.19392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45247e+04 -1.52351e+04 -1.26284e+05 3.13828e+04 -9.49008e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 -2.49643e+00 1.81238e-04 DD step 6431499 load imb.: force 25.6% Step Time Lambda 6431500 128630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90450e+03 1.22214e+04 3.19869e+01 6.79625e+01 -9.08868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46836e+04 -1.52340e+04 -1.25579e+05 3.12927e+04 -9.42859e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 -4.73554e+01 1.92654e-04 DD step 6431999 load imb.: force 21.6% Step Time Lambda 6432000 128640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13348e+03 1.22176e+04 3.94155e+01 5.67775e+01 -9.11674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45521e+04 -1.54506e+04 -1.25723e+05 3.16799e+04 -9.40429e+04 Temperature Pressure (bar) Constr. rmsd 3.03034e+02 -7.66047e+01 2.02399e-04 DD step 6432499 load imb.: force 22.1% Step Time Lambda 6432500 128650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02633e+03 1.21215e+04 1.86882e+01 5.90264e+01 -9.12402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47937e+04 -1.52393e+04 -1.26048e+05 3.13691e+04 -9.46785e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 2.58824e+01 1.81525e-04 DD step 6432999 load imb.: force 22.1% Step Time Lambda 6433000 128660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04907e+03 1.21674e+04 2.77432e+01 6.49009e+01 -9.13127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47881e+04 -1.52244e+04 -1.26016e+05 3.15184e+04 -9.44976e+04 Temperature Pressure (bar) Constr. rmsd 3.01489e+02 6.83928e+01 1.91482e-04 DD step 6433499 load imb.: force 21.3% Step Time Lambda 6433500 128670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05714e+03 1.21108e+04 4.16220e+01 7.06795e+01 -9.15062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49366e+04 -1.53295e+04 -1.26492e+05 3.13258e+04 -9.51661e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 6.37111e+01 1.99300e-04 DD step 6433999 load imb.: force 18.9% Step Time Lambda 6434000 128680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21863e+03 1.21341e+04 3.10558e+01 6.84456e+01 -9.14351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46961e+04 -1.51953e+04 -1.25874e+05 3.11443e+04 -9.47299e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 1.41921e+00 1.96608e-04 DD step 6434499 load imb.: force 27.4% Step Time Lambda 6434500 128690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12024e+03 1.20832e+04 2.23021e+01 5.15365e+01 -9.14620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43594e+04 -1.51874e+04 -1.25732e+05 3.20416e+04 -9.36899e+04 Temperature Pressure (bar) Constr. rmsd 3.06494e+02 -3.78679e+00 1.94038e-04 DD step 6434999 load imb.: force 22.4% Step Time Lambda 6435000 128700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09647e+03 1.21777e+04 2.62655e+01 6.23585e+01 -9.05009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46485e+04 -1.52668e+04 -1.25053e+05 3.23693e+04 -9.26841e+04 Temperature Pressure (bar) Constr. rmsd 3.09628e+02 1.96648e+01 1.85896e-04 DD step 6435499 load imb.: force 19.8% Step Time Lambda 6435500 128710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09578e+03 1.19423e+04 3.78642e+01 5.21010e+01 -9.10759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45909e+04 -1.50270e+04 -1.25566e+05 3.15384e+04 -9.40273e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 6.89103e+01 2.03681e-04 DD step 6435999 load imb.: force 20.4% Step Time Lambda 6436000 128720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14435e+03 1.19041e+04 2.83219e+01 7.50652e+01 -9.09042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47338e+04 -1.50952e+04 -1.25581e+05 3.11780e+04 -9.44033e+04 Temperature Pressure (bar) Constr. rmsd 2.98233e+02 5.32140e+00 1.84117e-04 DD step 6436499 load imb.: force 19.3% Step Time Lambda 6436500 128730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94500e+03 1.22049e+04 3.46961e+01 7.07786e+01 -9.14012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42321e+04 -1.50277e+04 -1.25406e+05 3.16426e+04 -9.37631e+04 Temperature Pressure (bar) Constr. rmsd 3.02676e+02 1.01738e+02 1.95691e-04 DD step 6436999 load imb.: force 21.5% Step Time Lambda 6437000 128740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00695e+03 1.20575e+04 4.52487e+01 6.72011e+01 -9.02369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49639e+04 -1.51430e+04 -1.25167e+05 3.09918e+04 -9.41752e+04 Temperature Pressure (bar) Constr. rmsd 2.96452e+02 -4.86667e+01 1.93182e-04 DD step 6437499 load imb.: force 19.5% Step Time Lambda 6437500 128750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07685e+03 1.23427e+04 3.72859e+01 5.16774e+01 -9.13274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51340e+04 -1.54827e+04 -1.26436e+05 3.11778e+04 -9.52578e+04 Temperature Pressure (bar) Constr. rmsd 2.98231e+02 6.59567e+00 2.05835e-04 DD step 6437999 load imb.: force 19.2% Step Time Lambda 6438000 128760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23407e+03 1.22032e+04 2.51834e+01 5.11721e+01 -9.10400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44506e+04 -1.53059e+04 -1.25283e+05 3.14901e+04 -9.37928e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 -5.43334e+01 1.91736e-04 DD step 6438499 load imb.: force 19.5% Step Time Lambda 6438500 128770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09470e+03 1.21831e+04 3.19424e+01 5.14284e+01 -9.12893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41618e+04 -1.52400e+04 -1.25330e+05 3.14950e+04 -9.38349e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 -8.20313e+00 1.89152e-04 DD step 6438999 load imb.: force 20.6% Step Time Lambda 6439000 128780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07117e+03 1.21862e+04 2.34909e+01 6.53790e+01 -9.17088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37682e+04 -1.52395e+04 -1.25370e+05 3.06567e+04 -9.47136e+04 Temperature Pressure (bar) Constr. rmsd 2.93246e+02 3.35316e+01 1.86705e-04 DD step 6439499 load imb.: force 18.7% Step Time Lambda 6439500 128790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25657e+03 1.19631e+04 2.68034e+01 5.67788e+01 -9.14786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47166e+04 -1.52233e+04 -1.26115e+05 3.08603e+04 -9.52550e+04 Temperature Pressure (bar) Constr. rmsd 2.95194e+02 -1.54087e+01 1.97537e-04 DD step 6439999 load imb.: force 20.5% Step Time Lambda 6440000 128800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13411e+03 1.22001e+04 2.84490e+01 7.54869e+01 -9.08966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48512e+04 -1.53607e+04 -1.25670e+05 3.15882e+04 -9.40822e+04 Temperature Pressure (bar) Constr. rmsd 3.02156e+02 -6.00499e+01 2.06019e-04 DD step 6440499 load imb.: force 20.0% Step Time Lambda 6440500 128810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20538e+03 1.21758e+04 3.43514e+01 6.50233e+01 -9.09840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49026e+04 -1.51979e+04 -1.25604e+05 3.12229e+04 -9.43810e+04 Temperature Pressure (bar) Constr. rmsd 2.98662e+02 5.42531e+01 1.91568e-04 DD step 6440999 load imb.: force 23.5% Step Time Lambda 6441000 128820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96551e+03 1.23511e+04 2.78320e+01 7.57969e+01 -9.12453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50713e+04 -1.52390e+04 -1.26135e+05 3.11308e+04 -9.50045e+04 Temperature Pressure (bar) Constr. rmsd 2.97781e+02 -5.85527e+01 1.98038e-04 DD step 6441499 load imb.: force 22.6% Step Time Lambda 6441500 128830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33602e+03 1.21400e+04 2.39763e+01 7.47956e+01 -9.14952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46843e+04 -1.53095e+04 -1.25914e+05 3.13306e+04 -9.45837e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 6.33121e+01 1.93989e-04 DD step 6441999 load imb.: force 20.6% Step Time Lambda 6442000 128840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07257e+03 1.22137e+04 2.32777e+01 5.90336e+01 -9.13492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47709e+04 -1.53218e+04 -1.26073e+05 3.11895e+04 -9.48837e+04 Temperature Pressure (bar) Constr. rmsd 2.98343e+02 -3.01684e+01 1.91300e-04 DD step 6442499 load imb.: force 18.8% Step Time Lambda 6442500 128850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98484e+03 1.23003e+04 2.67854e+01 5.74907e+01 -9.13279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48854e+04 -1.53739e+04 -1.26218e+05 3.12482e+04 -9.49697e+04 Temperature Pressure (bar) Constr. rmsd 2.98904e+02 2.04699e+01 2.00566e-04 DD step 6442999 load imb.: force 23.0% Step Time Lambda 6443000 128860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04540e+03 1.22280e+04 2.34963e+01 6.39110e+01 -9.12773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51111e+04 -1.53329e+04 -1.26361e+05 3.10766e+04 -9.52839e+04 Temperature Pressure (bar) Constr. rmsd 2.97263e+02 6.09042e+01 1.90985e-04 DD step 6443499 load imb.: force 26.9% Step Time Lambda 6443500 128870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81814e+03 1.21397e+04 3.58673e+01 6.70955e+01 -9.12531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49834e+04 -1.50731e+04 -1.26249e+05 3.12053e+04 -9.50435e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 -3.84153e+00 2.03710e-04 DD step 6443999 load imb.: force 21.5% Step Time Lambda 6444000 128880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11323e+03 1.23350e+04 3.54255e+01 4.32629e+01 -9.09771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48154e+04 -1.52106e+04 -1.25476e+05 3.09104e+04 -9.45658e+04 Temperature Pressure (bar) Constr. rmsd 2.95673e+02 -1.20755e+01 1.88184e-04 DD step 6444499 load imb.: force 24.0% Step Time Lambda 6444500 128890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13832e+03 1.23126e+04 2.37410e+01 6.20702e+01 -9.08246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52571e+04 -1.52103e+04 -1.25755e+05 3.14992e+04 -9.42561e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 6.11715e+01 1.98410e-04 DD step 6444999 load imb.: force 25.3% Step Time Lambda 6445000 128900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26133e+03 1.23891e+04 2.28137e+01 5.38870e+01 -9.15624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44098e+04 -1.53342e+04 -1.25579e+05 3.19008e+04 -9.36785e+04 Temperature Pressure (bar) Constr. rmsd 3.05147e+02 -2.40589e+01 2.11847e-04 DD step 6445499 load imb.: force 18.2% Step Time Lambda 6445500 128910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15486e+03 1.19810e+04 3.85012e+01 5.23375e+01 -9.07026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43331e+04 -1.51743e+04 -1.24983e+05 3.13809e+04 -9.36024e+04 Temperature Pressure (bar) Constr. rmsd 3.00174e+02 -2.44594e+01 1.98810e-04 DD step 6445999 load imb.: force 22.7% Step Time Lambda 6446000 128920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99157e+03 1.21627e+04 3.12133e+01 9.20344e+01 -9.12570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.51977e+04 -1.25951e+05 3.17318e+04 -9.42189e+04 Temperature Pressure (bar) Constr. rmsd 3.03530e+02 6.51219e+01 1.92359e-04 DD step 6446499 load imb.: force 20.0% Step Time Lambda 6446500 128930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98924e+03 1.23351e+04 3.14055e+01 6.48442e+01 -9.08845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46744e+04 -1.52421e+04 -1.25380e+05 3.11945e+04 -9.41860e+04 Temperature Pressure (bar) Constr. rmsd 2.98390e+02 3.01700e+01 1.93725e-04 DD step 6446999 load imb.: force 21.9% Step Time Lambda 6447000 128940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94887e+03 1.18954e+04 2.84605e+01 4.73893e+01 -9.10322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40996e+04 -1.51299e+04 -1.25342e+05 3.13634e+04 -9.39782e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 8.83271e+01 1.96903e-04 DD step 6447499 load imb.: force 23.9% Step Time Lambda 6447500 128950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16164e+03 1.22152e+04 2.87543e+01 6.19805e+01 -9.08710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52485e+04 -1.52447e+04 -1.25897e+05 3.08763e+04 -9.50203e+04 Temperature Pressure (bar) Constr. rmsd 2.95347e+02 1.41450e+00 1.92697e-04 DD step 6447999 load imb.: force 21.4% Step Time Lambda 6448000 128960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04082e+03 1.22559e+04 2.19905e+01 5.94381e+01 -9.10064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50842e+04 -1.52055e+04 -1.25918e+05 3.10167e+04 -9.49013e+04 Temperature Pressure (bar) Constr. rmsd 2.96690e+02 -1.54595e+01 1.92394e-04 DD step 6448499 load imb.: force 17.4% Step Time Lambda 6448500 128970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00966e+03 1.19561e+04 2.99836e+01 7.64070e+01 -9.08017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43747e+04 -1.49884e+04 -1.25093e+05 3.17296e+04 -9.33631e+04 Temperature Pressure (bar) Constr. rmsd 3.03509e+02 -2.07342e+01 1.97636e-04 DD step 6448999 load imb.: force 18.8% Step Time Lambda 6449000 128980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05073e+03 1.22260e+04 2.67108e+01 9.32317e+01 -9.10584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48123e+04 -1.52182e+04 -1.25692e+05 3.16146e+04 -9.40776e+04 Temperature Pressure (bar) Constr. rmsd 3.02409e+02 1.46893e+01 1.96688e-04 DD step 6449499 load imb.: force 22.0% Step Time Lambda 6449500 128990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87759e+03 1.21159e+04 4.55493e+01 5.97692e+01 -9.04382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49941e+04 -1.52013e+04 -1.25535e+05 3.14521e+04 -9.40826e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 -3.08069e+01 1.96747e-04 DD step 6449999 load imb.: force 20.5% Step Time Lambda 6450000 129000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11764e+03 1.22382e+04 3.45035e+01 6.40713e+01 -9.11498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46714e+04 -1.52589e+04 -1.25626e+05 3.16238e+04 -9.40018e+04 Temperature Pressure (bar) Constr. rmsd 3.02497e+02 -2.86125e+01 2.01809e-04 DD step 6450499 load imb.: force 24.3% Step Time Lambda 6450500 129010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02480e+03 1.20987e+04 2.85234e+01 6.96315e+01 -9.10543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49143e+04 -1.52369e+04 -1.25984e+05 3.20348e+04 -9.39489e+04 Temperature Pressure (bar) Constr. rmsd 3.06429e+02 7.24853e+01 1.96717e-04 DD step 6450999 load imb.: force 23.9% Step Time Lambda 6451000 129020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10558e+03 1.22180e+04 2.59886e+01 4.89439e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52516e+04 -1.53775e+04 -1.26527e+05 3.14611e+04 -9.50655e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 5.02213e+01 1.96896e-04 DD step 6451499 load imb.: force 22.2% Step Time Lambda 6451500 129030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04719e+03 1.22302e+04 1.94723e+01 6.27259e+01 -9.05129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56583e+04 -1.53655e+04 -1.26177e+05 3.18330e+04 -9.43441e+04 Temperature Pressure (bar) Constr. rmsd 3.04498e+02 6.72312e+01 2.12605e-04 DD step 6451999 load imb.: force 21.8% Step Time Lambda 6452000 129040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12419e+03 1.20751e+04 2.47343e+01 6.30876e+01 -9.13052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46578e+04 -1.53039e+04 -1.25980e+05 3.10354e+04 -9.49444e+04 Temperature Pressure (bar) Constr. rmsd 2.96868e+02 -1.18189e+01 1.94315e-04 DD step 6452499 load imb.: force 22.2% Step Time Lambda 6452500 129050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86903e+03 1.24863e+04 2.92167e+01 8.09319e+01 -9.07647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49795e+04 -1.52836e+04 -1.25562e+05 3.15098e+04 -9.40526e+04 Temperature Pressure (bar) Constr. rmsd 3.01406e+02 -2.57408e+01 1.91245e-04 DD step 6452999 load imb.: force 23.8% Step Time Lambda 6453000 129060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93357e+03 1.23091e+04 3.31655e+01 5.81806e+01 -9.08254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49009e+04 -1.52507e+04 -1.25643e+05 3.14291e+04 -9.42138e+04 Temperature Pressure (bar) Constr. rmsd 3.00634e+02 -1.27821e+01 1.89347e-04 DD step 6453499 load imb.: force 20.4% Step Time Lambda 6453500 129070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07980e+03 1.23293e+04 3.08837e+01 6.40104e+01 -9.05311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47273e+04 -1.53379e+04 -1.25092e+05 3.12943e+04 -9.37980e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 -4.07104e+01 1.94031e-04 DD step 6453999 load imb.: force 19.8% Step Time Lambda 6454000 129080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13491e+03 1.19774e+04 1.43814e+01 8.58286e+01 -9.11315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42429e+04 -1.51062e+04 -1.25268e+05 3.13658e+04 -9.39022e+04 Temperature Pressure (bar) Constr. rmsd 3.00029e+02 6.21063e+01 2.02448e-04 DD step 6454499 load imb.: force 20.6% Step Time Lambda 6454500 129090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10583e+03 1.22333e+04 3.99265e+01 5.06674e+01 -9.12134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53342e+04 -1.53985e+04 -1.26516e+05 3.16926e+04 -9.48238e+04 Temperature Pressure (bar) Constr. rmsd 3.03155e+02 3.18171e+01 1.99703e-04 DD step 6454999 load imb.: force 20.4% Step Time Lambda 6455000 129100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00483e+03 1.21524e+04 3.28417e+01 6.23530e+01 -9.05440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48381e+04 -1.51354e+04 -1.25265e+05 3.10358e+04 -9.42294e+04 Temperature Pressure (bar) Constr. rmsd 2.96872e+02 9.67558e+01 1.95827e-04 DD step 6455499 load imb.: force 25.0% Step Time Lambda 6455500 129110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87153e+03 1.24521e+04 2.70796e+01 3.62889e+01 -9.04632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54106e+04 -1.54065e+04 -1.25893e+05 3.12147e+04 -9.46785e+04 Temperature Pressure (bar) Constr. rmsd 2.98584e+02 7.13071e+01 1.87179e-04 DD step 6455999 load imb.: force 22.5% Step Time Lambda 6456000 129120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04616e+03 1.22450e+04 3.62054e+01 9.80178e+01 -9.08432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46639e+04 -1.52269e+04 -1.25309e+05 3.10866e+04 -9.42221e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 1.85933e+01 1.79512e-04 DD step 6456499 load imb.: force 28.1% Step Time Lambda 6456500 129130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98338e+03 1.23040e+04 3.86604e+01 3.70481e+01 -9.06108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49211e+04 -1.53363e+04 -1.25505e+05 3.10998e+04 -9.44053e+04 Temperature Pressure (bar) Constr. rmsd 2.97485e+02 2.56361e+01 2.00374e-04 DD step 6456999 load imb.: force 25.5% Step Time Lambda 6457000 129140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98068e+03 1.23042e+04 2.24549e+01 5.94407e+01 -9.04552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52479e+04 -1.53506e+04 -1.25687e+05 3.08193e+04 -9.48677e+04 Temperature Pressure (bar) Constr. rmsd 2.94801e+02 7.52931e+01 1.89993e-04 DD step 6457499 load imb.: force 23.6% Step Time Lambda 6457500 129150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84544e+03 1.22412e+04 2.96461e+01 6.15275e+01 -9.07971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47946e+04 -1.51746e+04 -1.25589e+05 3.14664e+04 -9.41222e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 7.61570e+01 1.86100e-04 DD step 6457999 load imb.: force 18.5% Step Time Lambda 6458000 129160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04074e+03 1.23487e+04 2.41274e+01 5.66123e+01 -9.06324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50704e+04 -1.52112e+04 -1.25444e+05 3.10398e+04 -9.44039e+04 Temperature Pressure (bar) Constr. rmsd 2.96911e+02 3.17206e+00 1.99752e-04 DD step 6458499 load imb.: force 28.5% Step Time Lambda 6458500 129170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12545e+03 1.21773e+04 2.47707e+01 7.04365e+01 -9.10890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50283e+04 -1.52144e+04 -1.25934e+05 3.11754e+04 -9.47584e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 3.40306e+01 1.88913e-04 DD step 6458999 load imb.: force 24.7% Step Time Lambda 6459000 129180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08772e+03 1.22410e+04 2.46036e+01 6.32809e+01 -9.10680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43727e+04 -1.52392e+04 -1.25263e+05 3.17173e+04 -9.35460e+04 Temperature Pressure (bar) Constr. rmsd 3.03392e+02 -7.35039e+01 1.99534e-04 DD step 6459499 load imb.: force 27.7% Step Time Lambda 6459500 129190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14832e+03 1.22408e+04 4.46973e+01 6.59855e+01 -9.16257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54193e+04 -1.53676e+04 -1.26913e+05 3.10780e+04 -9.58349e+04 Temperature Pressure (bar) Constr. rmsd 2.97276e+02 2.28070e+01 1.90982e-04 DD step 6459999 load imb.: force 23.3% Step Time Lambda 6460000 129200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01508e+03 1.24030e+04 3.51139e+01 5.02496e+01 -9.13186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49333e+04 -1.53116e+04 -1.26060e+05 3.13771e+04 -9.46830e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 -5.39079e+01 1.92694e-04 DD step 6460499 load imb.: force 23.8% Step Time Lambda 6460500 129210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97104e+03 1.20990e+04 3.12188e+01 6.94799e+01 -9.07969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44132e+04 -1.51479e+04 -1.25187e+05 3.09552e+04 -9.42319e+04 Temperature Pressure (bar) Constr. rmsd 2.96102e+02 -5.83778e+01 1.91711e-04 DD step 6460999 load imb.: force 24.5% Step Time Lambda 6461000 129220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05751e+03 1.21876e+04 4.17261e+01 7.46430e+01 -9.12316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48230e+04 -1.53440e+04 -1.26037e+05 3.14304e+04 -9.46067e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 2.43188e+01 1.84448e-04 DD step 6461499 load imb.: force 22.1% Step Time Lambda 6461500 129230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92929e+03 1.20523e+04 1.78793e+01 3.47944e+01 -9.10377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40609e+04 -1.50758e+04 -1.25140e+05 3.12335e+04 -9.39067e+04 Temperature Pressure (bar) Constr. rmsd 2.98763e+02 5.21852e+01 1.97894e-04 DD step 6461999 load imb.: force 22.5% Step Time Lambda 6462000 129240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03321e+03 1.23285e+04 1.89765e+01 5.65560e+01 -9.09687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53152e+04 -1.52911e+04 -1.26138e+05 3.15230e+04 -9.46148e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 5.92364e+01 1.91841e-04 DD step 6462499 load imb.: force 25.0% Step Time Lambda 6462500 129250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17947e+03 1.23727e+04 2.57904e+01 8.75692e+01 -9.06938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56023e+04 -1.54050e+04 -1.26036e+05 3.09195e+04 -9.51162e+04 Temperature Pressure (bar) Constr. rmsd 2.95760e+02 9.73905e+01 1.86645e-04 DD step 6462999 load imb.: force 18.2% Step Time Lambda 6463000 129260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21073e+03 1.23192e+04 5.39562e+01 6.87734e+01 -9.08465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57493e+04 -1.53336e+04 -1.26277e+05 3.12800e+04 -9.49968e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 5.89716e+01 1.88539e-04 DD step 6463499 load imb.: force 21.2% Step Time Lambda 6463500 129270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13260e+03 1.22112e+04 2.49755e+01 6.63742e+01 -9.12015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45933e+04 -1.52755e+04 -1.25635e+05 3.12087e+04 -9.44264e+04 Temperature Pressure (bar) Constr. rmsd 2.98526e+02 -1.45275e+02 1.86745e-04 DD step 6463999 load imb.: force 25.8% Step Time Lambda 6464000 129280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18253e+03 1.23289e+04 2.34370e+01 8.32115e+01 -9.09170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45996e+04 -1.54079e+04 -1.25306e+05 3.18783e+04 -9.34281e+04 Temperature Pressure (bar) Constr. rmsd 3.04932e+02 1.13012e+02 1.99463e-04 DD step 6464499 load imb.: force 18.6% Step Time Lambda 6464500 129290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15832e+03 1.23985e+04 2.79416e+01 6.05792e+01 -9.09470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49922e+04 -1.52275e+04 -1.25521e+05 3.18352e+04 -9.36861e+04 Temperature Pressure (bar) Constr. rmsd 3.04519e+02 4.77913e+01 2.06626e-04 DD step 6464999 load imb.: force 22.4% Step Time Lambda 6465000 129300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19933e+03 1.23210e+04 4.10367e+01 4.67020e+01 -9.08521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54128e+04 -1.54150e+04 -1.26072e+05 3.12601e+04 -9.48119e+04 Temperature Pressure (bar) Constr. rmsd 2.99018e+02 3.09199e+01 1.82998e-04 DD step 6465499 load imb.: force 24.9% Step Time Lambda 6465500 129310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10392e+03 1.21799e+04 2.87591e+01 6.67473e+01 -9.15800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40573e+04 -1.51725e+04 -1.25430e+05 3.07607e+04 -9.46698e+04 Temperature Pressure (bar) Constr. rmsd 2.94241e+02 -5.02860e+01 1.98438e-04 DD step 6465999 load imb.: force 22.8% Step Time Lambda 6466000 129320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02130e+03 1.21566e+04 3.90592e+01 9.58988e+01 -9.14881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46694e+04 -1.51289e+04 -1.25974e+05 3.11988e+04 -9.47747e+04 Temperature Pressure (bar) Constr. rmsd 2.98432e+02 -2.11396e+01 2.00397e-04 DD step 6466499 load imb.: force 18.4% Step Time Lambda 6466500 129330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07373e+03 1.23016e+04 3.71368e+01 8.82947e+01 -9.10383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53318e+04 -1.52973e+04 -1.26167e+05 3.16878e+04 -9.44788e+04 Temperature Pressure (bar) Constr. rmsd 3.03109e+02 -2.85448e+01 2.05129e-04 DD step 6466999 load imb.: force 20.0% Step Time Lambda 6467000 129340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11573e+03 1.22145e+04 1.94488e+01 6.50110e+01 -9.19641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44567e+04 -1.53382e+04 -1.26344e+05 3.12188e+04 -9.51255e+04 Temperature Pressure (bar) Constr. rmsd 2.98623e+02 3.18894e+01 1.98580e-04 DD step 6467499 load imb.: force 21.3% Step Time Lambda 6467500 129350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02834e+03 1.21892e+04 4.03575e+01 6.67578e+01 -9.13495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57398e+04 -1.52865e+04 -1.27051e+05 3.13240e+04 -9.57272e+04 Temperature Pressure (bar) Constr. rmsd 2.99629e+02 -7.48335e+01 1.95170e-04 DD step 6467999 load imb.: force 20.5% Step Time Lambda 6468000 129360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98398e+03 1.21484e+04 3.23107e+01 6.96202e+01 -9.10458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46966e+04 -1.51792e+04 -1.25687e+05 3.15584e+04 -9.41289e+04 Temperature Pressure (bar) Constr. rmsd 3.01872e+02 -1.01650e+02 1.84043e-04 DD step 6468499 load imb.: force 21.1% Step Time Lambda 6468500 129370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98520e+03 1.22978e+04 3.37838e+01 4.60126e+01 -9.13369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46818e+04 -1.52879e+04 -1.25944e+05 3.13339e+04 -9.46099e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 -4.15857e+01 2.06479e-04 DD step 6468999 load imb.: force 20.5% Step Time Lambda 6469000 129380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07621e+03 1.21904e+04 4.37361e+01 5.68610e+01 -9.12330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46370e+04 -1.51536e+04 -1.25656e+05 3.14333e+04 -9.42231e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 1.26267e+02 1.98741e-04 DD step 6469499 load imb.: force 18.5% Step Time Lambda 6469500 129390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23148e+03 1.23509e+04 3.06298e+01 5.59400e+01 -9.11733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50003e+04 -1.53848e+04 -1.25889e+05 3.18751e+04 -9.40144e+04 Temperature Pressure (bar) Constr. rmsd 3.04901e+02 -4.99302e+01 1.96195e-04 DD step 6469999 load imb.: force 19.0% Step Time Lambda 6470000 129400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17128e+03 1.21998e+04 2.62013e+01 6.62145e+01 -9.11239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49218e+04 -1.52499e+04 -1.25832e+05 3.16069e+04 -9.42251e+04 Temperature Pressure (bar) Constr. rmsd 3.02336e+02 -4.09496e+01 2.00162e-04 DD step 6470499 load imb.: force 18.6% Step Time Lambda 6470500 129410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01873e+03 1.20180e+04 5.98155e+01 4.63421e+01 -9.09317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40777e+04 -1.52149e+04 -1.25081e+05 3.11769e+04 -9.39044e+04 Temperature Pressure (bar) Constr. rmsd 2.98222e+02 -4.05128e+01 1.93128e-04 DD step 6470999 load imb.: force 18.9% Step Time Lambda 6471000 129420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16862e+03 1.19512e+04 5.14771e+01 8.01722e+01 -9.15898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40471e+04 -1.50562e+04 -1.25442e+05 3.15704e+04 -9.38713e+04 Temperature Pressure (bar) Constr. rmsd 3.01986e+02 -1.63497e+01 2.00647e-04 DD step 6471499 load imb.: force 25.4% Step Time Lambda 6471500 129430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98133e+03 1.21718e+04 3.56459e+01 4.83281e+01 -9.08392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46285e+04 -1.51333e+04 -1.25364e+05 3.18856e+04 -9.34783e+04 Temperature Pressure (bar) Constr. rmsd 3.05001e+02 -1.61232e+01 2.05577e-04 DD step 6471999 load imb.: force 17.8% Step Time Lambda 6472000 129440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09527e+03 1.22455e+04 5.27007e+01 6.67157e+01 -9.08082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45188e+04 -1.52050e+04 -1.25072e+05 3.14924e+04 -9.35794e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 -7.84058e+01 1.99940e-04 DD step 6472499 load imb.: force 19.9% Step Time Lambda 6472500 129450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81770e+03 1.22810e+04 2.90486e+01 6.48969e+01 -9.08359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46742e+04 -1.52197e+04 -1.25537e+05 3.19464e+04 -9.35908e+04 Temperature Pressure (bar) Constr. rmsd 3.05583e+02 6.53686e+01 2.05723e-04 DD step 6472999 load imb.: force 21.3% Step Time Lambda 6473000 129460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95100e+03 1.20249e+04 3.40276e+01 5.59596e+01 -9.11562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42078e+04 -1.50390e+04 -1.25337e+05 3.14226e+04 -9.39145e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 3.93761e+01 1.87494e-04 DD step 6473499 load imb.: force 19.3% Step Time Lambda 6473500 129470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97977e+03 1.23875e+04 2.91587e+01 5.08668e+01 -9.06968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52547e+04 -1.51331e+04 -1.25637e+05 3.11097e+04 -9.45276e+04 Temperature Pressure (bar) Constr. rmsd 2.97580e+02 -2.76693e+01 2.01393e-04 DD step 6473999 load imb.: force 18.2% Step Time Lambda 6474000 129480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01354e+03 1.23364e+04 3.22126e+01 8.30311e+01 -9.12728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51523e+04 -1.51656e+04 -1.26126e+05 3.16481e+04 -9.44775e+04 Temperature Pressure (bar) Constr. rmsd 3.02729e+02 5.01923e+01 2.09658e-04 DD step 6474499 load imb.: force 25.7% Step Time Lambda 6474500 129490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07494e+03 1.24912e+04 5.00360e+01 5.03574e+01 -9.08858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47128e+04 -1.52276e+04 -1.25160e+05 3.14866e+04 -9.36730e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 -2.93944e+01 2.02627e-04 DD step 6474999 load imb.: force 18.0% Step Time Lambda 6475000 129500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92526e+03 1.21092e+04 3.11409e+01 5.64619e+01 -9.13710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45748e+04 -1.50702e+04 -1.25894e+05 3.12226e+04 -9.46714e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 -1.42532e+01 1.87975e-04 DD step 6475499 load imb.: force 24.0% Step Time Lambda 6475500 129510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95717e+03 1.22348e+04 3.83040e+01 5.79403e+01 -9.06251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48944e+04 -1.51700e+04 -1.25401e+05 3.11646e+04 -9.42367e+04 Temperature Pressure (bar) Constr. rmsd 2.98104e+02 -1.99288e+01 1.95035e-04 DD step 6475999 load imb.: force 17.6% Step Time Lambda 6476000 129520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00749e+03 1.23286e+04 2.84305e+01 6.44608e+01 -9.09366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52242e+04 -1.53110e+04 -1.26043e+05 3.16888e+04 -9.43541e+04 Temperature Pressure (bar) Constr. rmsd 3.03118e+02 1.33882e+01 2.07904e-04 DD step 6476499 load imb.: force 18.4% Step Time Lambda 6476500 129530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97991e+03 1.21436e+04 3.27008e+01 6.12992e+01 -9.10633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46027e+04 -1.51328e+04 -1.25581e+05 3.12312e+04 -9.43502e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -1.17541e+02 1.83480e-04 DD step 6476999 load imb.: force 18.7% Step Time Lambda 6477000 129540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94465e+03 1.22789e+04 3.04645e+01 5.46744e+01 -9.08330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46845e+04 -1.51394e+04 -1.25348e+05 3.18177e+04 -9.35306e+04 Temperature Pressure (bar) Constr. rmsd 3.04352e+02 -5.25873e+01 1.99632e-04 DD step 6477499 load imb.: force 20.9% Step Time Lambda 6477500 129550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13090e+03 1.23782e+04 4.44844e+01 6.06891e+01 -9.13381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48308e+04 -1.53445e+04 -1.25899e+05 3.14336e+04 -9.44656e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 2.61834e+01 1.89351e-04 DD step 6477999 load imb.: force 28.5% Step Time Lambda 6478000 129560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10856e+03 1.23053e+04 3.23595e+01 8.90491e+01 -9.08692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50633e+04 -1.53602e+04 -1.25757e+05 3.18384e+04 -9.39190e+04 Temperature Pressure (bar) Constr. rmsd 3.04550e+02 -5.77581e+01 1.92542e-04 DD step 6478499 load imb.: force 22.4% Step Time Lambda 6478500 129570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97600e+03 1.22020e+04 2.55865e+01 4.17798e+01 -9.11083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47225e+04 -1.50764e+04 -1.25662e+05 3.14518e+04 -9.42099e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 2.43861e+01 1.97357e-04 DD step 6478999 load imb.: force 24.0% Step Time Lambda 6479000 129580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97240e+03 1.22965e+04 3.94110e+01 7.27557e+01 -9.10025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55773e+04 -1.52462e+04 -1.26445e+05 3.17268e+04 -9.47181e+04 Temperature Pressure (bar) Constr. rmsd 3.03482e+02 8.46001e+01 1.96196e-04 DD step 6479499 load imb.: force 24.1% Step Time Lambda 6479500 129590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14846e+03 1.20662e+04 4.52990e+01 7.24882e+01 -9.12478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43635e+04 -1.50699e+04 -1.25349e+05 3.10254e+04 -9.43234e+04 Temperature Pressure (bar) Constr. rmsd 2.96773e+02 9.55829e-01 1.89533e-04 DD step 6479999 load imb.: force 21.1% Step Time Lambda 6480000 129600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25519e+03 1.22053e+04 3.37185e+01 5.33507e+01 -9.14330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48548e+04 -1.51952e+04 -1.25935e+05 3.10371e+04 -9.48983e+04 Temperature Pressure (bar) Constr. rmsd 2.96885e+02 -3.16722e+01 1.92546e-04 DD step 6480499 load imb.: force 20.1% Step Time Lambda 6480500 129610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05530e+03 1.23202e+04 4.05475e+01 5.40113e+01 -9.15633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51584e+04 -1.52415e+04 -1.26493e+05 3.15704e+04 -9.49226e+04 Temperature Pressure (bar) Constr. rmsd 3.01986e+02 5.92345e+01 2.13521e-04 DD step 6480999 load imb.: force 18.2% Step Time Lambda 6481000 129620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94242e+03 1.22327e+04 2.25730e+01 5.30008e+01 -9.13997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44216e+04 -1.51507e+04 -1.25721e+05 3.13050e+04 -9.44163e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 -7.19770e+00 1.99033e-04 DD step 6481499 load imb.: force 22.1% Step Time Lambda 6481500 129630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87092e+03 1.19535e+04 3.93389e+01 7.03414e+01 -9.03716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42793e+04 -1.50921e+04 -1.24809e+05 3.08864e+04 -9.39225e+04 Temperature Pressure (bar) Constr. rmsd 2.95443e+02 -1.09270e+01 1.91840e-04 DD step 6481999 load imb.: force 18.0% Step Time Lambda 6482000 129640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12817e+03 1.22901e+04 3.49792e+01 7.44743e+01 -9.12036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50673e+04 -1.52392e+04 -1.25982e+05 3.13185e+04 -9.46638e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 3.70969e+01 1.96321e-04 DD step 6482499 load imb.: force 20.2% Step Time Lambda 6482500 129650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94993e+03 1.22935e+04 2.58836e+01 5.90565e+01 -9.14793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45039e+04 -1.52868e+04 -1.25942e+05 3.13529e+04 -9.45887e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 -2.28635e+01 1.90394e-04 DD step 6482999 load imb.: force 20.7% Step Time Lambda 6483000 129660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15298e+03 1.22488e+04 3.76567e+01 6.46373e+01 -9.15053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43243e+04 -1.52282e+04 -1.25554e+05 3.12505e+04 -9.43032e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 -2.29548e+01 1.94905e-04 DD step 6483499 load imb.: force 23.6% Step Time Lambda 6483500 129670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01397e+03 1.23347e+04 3.20178e+01 3.94407e+01 -9.10678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45741e+04 -1.52027e+04 -1.25424e+05 3.15308e+04 -9.38937e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 3.89824e+01 2.05063e-04 DD step 6483999 load imb.: force 23.2% Step Time Lambda 6484000 129680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12179e+03 1.23112e+04 2.90412e+01 5.48050e+01 -9.08784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44630e+04 -1.52006e+04 -1.25025e+05 3.13194e+04 -9.37058e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 1.31562e+01 1.93545e-04 DD step 6484499 load imb.: force 17.8% Step Time Lambda 6484500 129690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06970e+03 1.21013e+04 3.20778e+01 4.26665e+01 -9.07564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44587e+04 -1.51172e+04 -1.25086e+05 3.11225e+04 -9.39640e+04 Temperature Pressure (bar) Constr. rmsd 2.97702e+02 1.19835e+01 1.86162e-04 DD step 6484999 load imb.: force 28.3% Step Time Lambda 6485000 129700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23253e+03 1.21227e+04 3.79885e+01 6.87976e+01 -9.05257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51490e+04 -1.53129e+04 -1.25526e+05 3.16872e+04 -9.38385e+04 Temperature Pressure (bar) Constr. rmsd 3.03103e+02 8.78687e+01 1.95237e-04 DD step 6485499 load imb.: force 21.9% Step Time Lambda 6485500 129710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09561e+03 1.20680e+04 5.49379e+01 5.11454e+01 -9.07098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51771e+04 -1.51777e+04 -1.25795e+05 3.16241e+04 -9.41709e+04 Temperature Pressure (bar) Constr. rmsd 3.02500e+02 9.76112e+01 1.99066e-04 DD step 6485999 load imb.: force 20.8% Step Time Lambda 6486000 129720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20800e+03 1.23490e+04 3.87054e+01 5.92917e+01 -9.13340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46887e+04 -1.53547e+04 -1.25723e+05 3.14141e+04 -9.43084e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 -7.37286e+01 2.09400e-04 DD step 6486499 load imb.: force 18.5% Step Time Lambda 6486500 129730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04134e+03 1.22554e+04 3.27266e+01 4.62871e+01 -9.12063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42091e+04 -1.51427e+04 -1.25182e+05 3.16957e+04 -9.34867e+04 Temperature Pressure (bar) Constr. rmsd 3.03185e+02 -3.11767e+01 2.02196e-04 DD step 6486999 load imb.: force 18.6% Step Time Lambda 6487000 129740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07279e+03 1.20320e+04 2.16931e+01 4.09093e+01 -9.15335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40814e+04 -1.50960e+04 -1.25544e+05 3.13363e+04 -9.42072e+04 Temperature Pressure (bar) Constr. rmsd 2.99747e+02 -3.72225e+01 1.92244e-04 DD step 6487499 load imb.: force 25.0% Step Time Lambda 6487500 129750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07529e+03 1.23361e+04 2.92166e+01 1.15030e+02 -9.13110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53845e+04 -1.53179e+04 -1.26458e+05 3.11180e+04 -9.53397e+04 Temperature Pressure (bar) Constr. rmsd 2.97659e+02 1.06423e+02 1.84915e-04 DD step 6487999 load imb.: force 18.6% Step Time Lambda 6488000 129760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23080e+03 1.22907e+04 4.01063e+01 5.96865e+01 -9.10944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44266e+04 -1.53065e+04 -1.25206e+05 3.15881e+04 -9.36180e+04 Temperature Pressure (bar) Constr. rmsd 3.02156e+02 -6.50369e+01 1.90764e-04 DD step 6488499 load imb.: force 20.5% Step Time Lambda 6488500 129770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05079e+03 1.20192e+04 4.75514e+01 5.93858e+01 -9.14067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42196e+04 -1.52848e+04 -1.25734e+05 3.11148e+04 -9.46194e+04 Temperature Pressure (bar) Constr. rmsd 2.97628e+02 -1.35016e+02 1.94305e-04 DD step 6488999 load imb.: force 20.5% Step Time Lambda 6489000 129780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13796e+03 1.23114e+04 4.26794e+01 7.90348e+01 -9.10786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55718e+04 -1.53990e+04 -1.26478e+05 3.15189e+04 -9.49594e+04 Temperature Pressure (bar) Constr. rmsd 3.01494e+02 1.09999e+02 1.97531e-04 DD step 6489499 load imb.: force 21.1% Step Time Lambda 6489500 129790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99092e+03 1.21064e+04 2.24300e+01 4.90297e+01 -9.12855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40510e+04 -1.51663e+04 -1.25334e+05 3.11038e+04 -9.42304e+04 Temperature Pressure (bar) Constr. rmsd 2.97523e+02 -1.27760e+02 1.86124e-04 DD step 6489999 load imb.: force 23.4% Step Time Lambda 6490000 129800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03593e+03 1.24558e+04 4.86822e+01 5.23983e+01 -9.14486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48410e+04 -1.52991e+04 -1.25996e+05 3.16326e+04 -9.43634e+04 Temperature Pressure (bar) Constr. rmsd 3.02581e+02 -8.49181e+01 1.93198e-04 DD step 6490499 load imb.: force 20.8% Step Time Lambda 6490500 129810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99202e+03 1.24114e+04 4.41728e+01 4.54386e+01 -9.08370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45354e+04 -1.51912e+04 -1.25071e+05 3.14322e+04 -9.36384e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 3.43190e+01 2.00053e-04 DD step 6490999 load imb.: force 23.9% Step Time Lambda 6491000 129820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22196e+03 1.23389e+04 3.07313e+01 8.54967e+01 -9.10197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47792e+04 -1.53999e+04 -1.25522e+05 3.15837e+04 -9.39380e+04 Temperature Pressure (bar) Constr. rmsd 3.02114e+02 -1.58743e+01 1.92759e-04 DD step 6491499 load imb.: force 24.0% Step Time Lambda 6491500 129830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01567e+03 1.23213e+04 3.23533e+01 6.03792e+01 -9.08598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45825e+04 -1.52823e+04 -1.25295e+05 3.18034e+04 -9.34915e+04 Temperature Pressure (bar) Constr. rmsd 3.04215e+02 -4.31250e+00 2.03547e-04 DD step 6491999 load imb.: force 20.4% Step Time Lambda 6492000 129840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91488e+03 1.24040e+04 2.90006e+01 8.53018e+01 -9.07536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47142e+04 -1.53524e+04 -1.25387e+05 3.15879e+04 -9.37992e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 -6.02607e+01 1.83217e-04 DD step 6492499 load imb.: force 23.0% Step Time Lambda 6492500 129850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99555e+03 1.21545e+04 4.78959e+01 5.91603e+01 -9.11567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50303e+04 -1.52670e+04 -1.26197e+05 3.11299e+04 -9.50670e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 -1.05041e+01 2.01553e-04 DD step 6492999 load imb.: force 18.7% Step Time Lambda 6493000 129860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20351e+03 1.24012e+04 4.84825e+01 6.24643e+01 -9.12725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50361e+04 -1.54250e+04 -1.26018e+05 3.13535e+04 -9.46646e+04 Temperature Pressure (bar) Constr. rmsd 2.99911e+02 2.14062e+01 1.89442e-04 DD step 6493499 load imb.: force 20.6% Step Time Lambda 6493500 129870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14506e+03 1.22884e+04 3.18289e+01 6.65047e+01 -9.12166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55091e+04 -1.52128e+04 -1.26407e+05 3.17767e+04 -9.46301e+04 Temperature Pressure (bar) Constr. rmsd 3.03960e+02 1.64689e+00 1.90327e-04 DD step 6493999 load imb.: force 17.8% Step Time Lambda 6494000 129880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17674e+03 1.24277e+04 3.21060e+01 7.04148e+01 -9.08633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56435e+04 -1.54247e+04 -1.26224e+05 3.15233e+04 -9.47011e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 2.28720e+01 2.05204e-04 DD step 6494499 load imb.: force 18.1% Step Time Lambda 6494500 129890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28310e+03 1.23781e+04 3.83309e+01 5.46230e+01 -9.11289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48400e+04 -1.54128e+04 -1.25628e+05 3.15115e+04 -9.41160e+04 Temperature Pressure (bar) Constr. rmsd 3.01423e+02 1.35511e+00 1.96131e-04 DD step 6494999 load imb.: force 23.8% Step Time Lambda 6495000 129900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25867e+03 1.23536e+04 4.36946e+01 6.42674e+01 -9.09168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56168e+04 -1.54482e+04 -1.26262e+05 3.08648e+04 -9.53968e+04 Temperature Pressure (bar) Constr. rmsd 2.95237e+02 -9.85010e+00 1.92411e-04 DD step 6495499 load imb.: force 19.9% Step Time Lambda 6495500 129910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07933e+03 1.22664e+04 2.49502e+01 9.76550e+01 -9.11173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50673e+04 -1.52540e+04 -1.25970e+05 3.18903e+04 -9.40799e+04 Temperature Pressure (bar) Constr. rmsd 3.05046e+02 7.80785e+01 1.88131e-04 DD step 6495999 load imb.: force 21.3% Step Time Lambda 6496000 129920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09737e+03 1.22694e+04 1.74023e+01 5.19143e+01 -9.10746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46490e+04 -1.52134e+04 -1.25501e+05 3.13953e+04 -9.41056e+04 Temperature Pressure (bar) Constr. rmsd 3.00312e+02 -1.58807e+01 1.94595e-04 DD step 6496499 load imb.: force 18.2% Step Time Lambda 6496500 129930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32040e+03 1.22353e+04 2.69195e+01 6.44100e+01 -9.05069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51379e+04 -1.53375e+04 -1.25335e+05 3.16570e+04 -9.36783e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 8.64713e+01 1.96632e-04 DD step 6496999 load imb.: force 18.9% Step Time Lambda 6497000 129940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09540e+03 1.23855e+04 2.71670e+01 7.08146e+01 -9.08865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54503e+04 -1.52898e+04 -1.26048e+05 3.14480e+04 -9.45997e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 2.67021e+01 1.95266e-04 DD step 6497499 load imb.: force 20.8% Step Time Lambda 6497500 129950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03973e+03 1.21424e+04 3.34587e+01 5.89529e+01 -9.13118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45517e+04 -1.51002e+04 -1.25689e+05 3.13893e+04 -9.43000e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 9.54583e+00 1.89334e-04 DD step 6497999 load imb.: force 19.5% Step Time Lambda 6498000 129960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09189e+03 1.23099e+04 2.74995e+01 6.59543e+01 -9.11178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42528e+04 -1.51941e+04 -1.25069e+05 3.13994e+04 -9.36700e+04 Temperature Pressure (bar) Constr. rmsd 3.00351e+02 2.23631e+01 2.02663e-04 DD step 6498499 load imb.: force 19.6% Step Time Lambda 6498500 129970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20969e+03 1.23583e+04 2.67643e+01 8.33496e+01 -9.13472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53960e+04 -1.53122e+04 -1.26377e+05 3.13910e+04 -9.49863e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 5.85298e+01 2.02601e-04 DD step 6498999 load imb.: force 24.6% Step Time Lambda 6499000 129980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19712e+03 1.23992e+04 2.67189e+01 6.45186e+01 -9.02610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55631e+04 -1.54578e+04 -1.25594e+05 3.11389e+04 -9.44554e+04 Temperature Pressure (bar) Constr. rmsd 2.97859e+02 8.18680e+00 1.99096e-04 DD step 6499499 load imb.: force 22.2% Step Time Lambda 6499500 129990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07111e+03 1.22642e+04 2.67684e+01 4.17625e+01 -9.05994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47516e+04 -1.53217e+04 -1.25269e+05 3.13872e+04 -9.38817e+04 Temperature Pressure (bar) Constr. rmsd 3.00233e+02 -1.54364e+01 2.05835e-04 DD step 6499999 load imb.: force 20.8% Step Time Lambda 6500000 130000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14355e+03 1.23383e+04 2.66896e+01 6.79379e+01 -9.12796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53372e+04 -1.52377e+04 -1.26278e+05 3.18766e+04 -9.44014e+04 Temperature Pressure (bar) Constr. rmsd 3.04915e+02 2.33627e+01 1.97617e-04 DD step 6500499 load imb.: force 20.6% Step Time Lambda 6500500 130010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99262e+03 1.21665e+04 1.46588e+01 5.28811e+01 -9.10947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44388e+04 -1.51561e+04 -1.25463e+05 3.11786e+04 -9.42844e+04 Temperature Pressure (bar) Constr. rmsd 2.98239e+02 2.52651e+01 1.92792e-04 DD step 6500999 load imb.: force 16.7% Step Time Lambda 6501000 130020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21822e+03 1.21480e+04 3.21278e+01 5.08430e+01 -9.11640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42999e+04 -1.52445e+04 -1.25259e+05 3.13784e+04 -9.38809e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 -7.74531e+01 1.97969e-04 DD step 6501499 load imb.: force 23.5% Step Time Lambda 6501500 130030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94217e+03 1.22694e+04 3.18045e+01 8.42551e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47424e+04 -1.50884e+04 -1.25586e+05 3.14574e+04 -9.41284e+04 Temperature Pressure (bar) Constr. rmsd 3.00906e+02 -4.96513e+01 2.05195e-04 DD step 6501999 load imb.: force 18.9% Step Time Lambda 6502000 130040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97249e+03 1.21468e+04 3.38958e+01 4.07576e+01 -9.04161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47340e+04 -1.50939e+04 -1.25050e+05 3.14291e+04 -9.36208e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 -8.07366e+01 1.94032e-04 DD step 6502499 load imb.: force 20.3% Step Time Lambda 6502500 130050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94509e+03 1.21369e+04 4.04044e+01 4.05531e+01 -9.08570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48481e+04 -1.51021e+04 -1.25644e+05 3.17537e+04 -9.38905e+04 Temperature Pressure (bar) Constr. rmsd 3.03740e+02 1.26165e+02 1.91924e-04 DD step 6502999 load imb.: force 23.5% Step Time Lambda 6503000 130060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08870e+03 1.22294e+04 3.22273e+01 7.32348e+01 -9.08239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46100e+04 -1.51562e+04 -1.25167e+05 3.16536e+04 -9.35130e+04 Temperature Pressure (bar) Constr. rmsd 3.02782e+02 -1.06299e+01 1.97992e-04 DD step 6503499 load imb.: force 27.4% Step Time Lambda 6503500 130070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97534e+03 1.25368e+04 3.01797e+01 6.72598e+01 -9.11563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52873e+04 -1.52733e+04 -1.26107e+05 3.12344e+04 -9.48729e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 -5.36329e+01 2.05683e-04 DD step 6503999 load imb.: force 18.5% Step Time Lambda 6504000 130080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14041e+03 1.22813e+04 2.46635e+01 7.84119e+01 -9.13186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47457e+04 -1.52621e+04 -1.25802e+05 3.12339e+04 -9.45678e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 -9.33743e+01 2.01451e-04 DD step 6504499 load imb.: force 21.6% Step Time Lambda 6504500 130090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08674e+03 1.22418e+04 2.65169e+01 5.97214e+01 -9.09578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51676e+04 -1.51978e+04 -1.25909e+05 3.17115e+04 -9.41970e+04 Temperature Pressure (bar) Constr. rmsd 3.03336e+02 8.89050e+01 1.92310e-04 DD step 6504999 load imb.: force 20.3% Step Time Lambda 6505000 130100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13543e+03 1.21526e+04 2.58213e+01 6.01048e+01 -9.09546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46984e+04 -1.52974e+04 -1.25576e+05 3.13284e+04 -9.42480e+04 Temperature Pressure (bar) Constr. rmsd 2.99671e+02 -6.42604e+00 1.88641e-04 DD step 6505499 load imb.: force 21.9% Step Time Lambda 6505500 130110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08103e+03 1.24639e+04 2.28163e+01 6.97029e+01 -9.13675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47205e+04 -1.52551e+04 -1.25706e+05 3.12626e+04 -9.44430e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 -9.61708e+00 1.90912e-04 DD step 6505999 load imb.: force 22.4% Step Time Lambda 6506000 130120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07995e+03 1.21281e+04 2.88088e+01 6.15293e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47694e+04 -1.52392e+04 -1.25786e+05 3.11138e+04 -9.46726e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 6.85235e+01 1.94024e-04 DD step 6506499 load imb.: force 19.1% Step Time Lambda 6506500 130130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11225e+03 1.23578e+04 2.13485e+01 8.70398e+01 -9.08131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55189e+04 -1.52513e+04 -1.26005e+05 3.15942e+04 -9.44107e+04 Temperature Pressure (bar) Constr. rmsd 3.02214e+02 4.00773e+01 1.98088e-04 DD step 6506999 load imb.: force 20.0% Step Time Lambda 6507000 130140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19531e+03 1.21948e+04 2.70149e+01 8.06023e+01 -9.07288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52698e+04 -1.53382e+04 -1.25839e+05 3.14903e+04 -9.43488e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 -7.01959e-01 1.89229e-04 DD step 6507499 load imb.: force 21.6% Step Time Lambda 6507500 130150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23915e+03 1.22185e+04 2.29301e+01 7.20936e+01 -9.05029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49508e+04 -1.53713e+04 -1.25272e+05 3.11887e+04 -9.40836e+04 Temperature Pressure (bar) Constr. rmsd 2.98335e+02 1.03251e+02 2.02452e-04 DD step 6507999 load imb.: force 22.9% Step Time Lambda 6508000 130160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95990e+03 1.23306e+04 2.87760e+01 8.19686e+01 -9.08142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43268e+04 -1.52086e+04 -1.24948e+05 3.12393e+04 -9.37091e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 -6.56037e+01 2.03459e-04 DD step 6508499 load imb.: force 19.9% Step Time Lambda 6508500 130170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99845e+03 1.22472e+04 3.38235e+01 4.95806e+01 -9.09476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46767e+04 -1.52831e+04 -1.25578e+05 3.12307e+04 -9.43475e+04 Temperature Pressure (bar) Constr. rmsd 2.98737e+02 -1.03326e+02 1.99381e-04 DD step 6508999 load imb.: force 18.3% Step Time Lambda 6509000 130180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93816e+03 1.23169e+04 4.37445e+01 7.04337e+01 -9.11194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41835e+04 -1.52261e+04 -1.25160e+05 3.17992e+04 -9.33606e+04 Temperature Pressure (bar) Constr. rmsd 3.04174e+02 -4.03911e+00 1.87306e-04 DD step 6509499 load imb.: force 20.3% Step Time Lambda 6509500 130190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20120e+03 1.21945e+04 3.33983e+01 7.02570e+01 -9.06816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50609e+04 -1.52603e+04 -1.25503e+05 3.12862e+04 -9.42172e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 -1.48333e+01 2.01344e-04 DD step 6509999 load imb.: force 18.7% Step Time Lambda 6510000 130200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03213e+03 1.22116e+04 1.88875e+01 3.30082e+01 -9.02663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51594e+04 -1.52890e+04 -1.25419e+05 3.14593e+04 -9.39598e+04 Temperature Pressure (bar) Constr. rmsd 3.00924e+02 -4.34850e+00 2.03091e-04 DD step 6510499 load imb.: force 19.5% Step Time Lambda 6510500 130210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16706e+03 1.21750e+04 3.08432e+01 5.52948e+01 -9.07759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48689e+04 -1.52820e+04 -1.25499e+05 3.15819e+04 -9.39169e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 -3.21250e+01 1.92045e-04 DD step 6510999 load imb.: force 21.4% Step Time Lambda 6511000 130220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20147e+03 1.24705e+04 2.81728e+01 5.71219e+01 -9.13598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48479e+04 -1.52872e+04 -1.25738e+05 3.14584e+04 -9.42793e+04 Temperature Pressure (bar) Constr. rmsd 3.00915e+02 -4.82936e+01 2.18804e-04 DD step 6511499 load imb.: force 18.3% Step Time Lambda 6511500 130230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90082e+03 1.21734e+04 2.57734e+01 5.96717e+01 -9.13434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42524e+04 -1.52090e+04 -1.25645e+05 3.13427e+04 -9.43024e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 1.52188e+01 1.97927e-04 DD step 6511999 load imb.: force 19.8% Step Time Lambda 6512000 130240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99109e+03 1.21916e+04 3.67893e+01 6.38597e+01 -9.02621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48101e+04 -1.51170e+04 -1.24906e+05 3.17708e+04 -9.31351e+04 Temperature Pressure (bar) Constr. rmsd 3.03903e+02 4.41127e+01 1.94857e-04 DD step 6512499 load imb.: force 19.7% Step Time Lambda 6512500 130250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04696e+03 1.22312e+04 3.45609e+01 7.32241e+01 -9.10058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46735e+04 -1.52841e+04 -1.25577e+05 3.11170e+04 -9.44605e+04 Temperature Pressure (bar) Constr. rmsd 2.97649e+02 -4.56339e+01 1.91829e-04 DD step 6512999 load imb.: force 21.9% Step Time Lambda 6513000 130260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88937e+03 1.24167e+04 3.00458e+01 7.03327e+01 -9.07075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59137e+04 -1.53180e+04 -1.26533e+05 3.14118e+04 -9.51209e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 -1.77349e+01 1.94650e-04 DD step 6513499 load imb.: force 20.5% Step Time Lambda 6513500 130270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00032e+03 1.21541e+04 2.99761e+01 4.26800e+01 -9.10918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45224e+04 -1.52401e+04 -1.25627e+05 3.10205e+04 -9.46068e+04 Temperature Pressure (bar) Constr. rmsd 2.96726e+02 6.58508e+00 1.90996e-04 DD step 6513999 load imb.: force 22.7% Step Time Lambda 6514000 130280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90681e+03 1.24954e+04 2.47645e+01 7.15614e+01 -9.03208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55904e+04 -1.53089e+04 -1.25722e+05 3.16130e+04 -9.41086e+04 Temperature Pressure (bar) Constr. rmsd 3.02394e+02 9.58888e+01 1.92166e-04 DD step 6514499 load imb.: force 20.5% Step Time Lambda 6514500 130290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05867e+03 1.21127e+04 4.04221e+01 6.66235e+01 -9.09507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47321e+04 -1.52728e+04 -1.25677e+05 3.08021e+04 -9.48750e+04 Temperature Pressure (bar) Constr. rmsd 2.94638e+02 2.47971e+01 1.79212e-04 DD step 6514999 load imb.: force 18.3% Step Time Lambda 6515000 130300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88336e+03 1.23830e+04 2.25490e+01 6.83358e+01 -9.13684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53105e+04 -1.52061e+04 -1.26528e+05 3.12821e+04 -9.52457e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 1.06399e+02 1.95267e-04 DD step 6515499 load imb.: force 18.0% Step Time Lambda 6515500 130310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22790e+03 1.22881e+04 2.37221e+01 7.79150e+01 -9.12739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51743e+04 -1.53133e+04 -1.26144e+05 3.07661e+04 -9.53779e+04 Temperature Pressure (bar) Constr. rmsd 2.94292e+02 -6.12980e+01 1.85158e-04 DD step 6515999 load imb.: force 18.9% Step Time Lambda 6516000 130320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95250e+03 1.24440e+04 3.45073e+01 7.34630e+01 -9.11842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51448e+04 -1.53567e+04 -1.26181e+05 3.09062e+04 -9.52750e+04 Temperature Pressure (bar) Constr. rmsd 2.95633e+02 -5.94656e+01 1.97017e-04 DD step 6516499 load imb.: force 20.9% Step Time Lambda 6516500 130330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90314e+03 1.22297e+04 2.57754e+01 6.20274e+01 -9.10997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46162e+04 -1.51515e+04 -1.25647e+05 3.16385e+04 -9.40082e+04 Temperature Pressure (bar) Constr. rmsd 3.02638e+02 7.61334e+00 1.96584e-04 DD step 6516999 load imb.: force 20.1% Step Time Lambda 6517000 130340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99653e+03 1.22857e+04 3.06507e+01 5.41627e+01 -9.16685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50970e+04 -1.52981e+04 -1.26696e+05 3.14423e+04 -9.52542e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 -3.81323e+01 1.89774e-04 DD step 6517499 load imb.: force 19.5% Step Time Lambda 6517500 130350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13125e+03 1.23599e+04 3.06463e+01 6.67818e+01 -9.13466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52862e+04 -1.53670e+04 -1.26411e+05 3.08885e+04 -9.55228e+04 Temperature Pressure (bar) Constr. rmsd 2.95464e+02 -1.02235e+01 1.83657e-04 DD step 6517999 load imb.: force 23.2% Step Time Lambda 6518000 130360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96638e+03 1.23234e+04 3.93385e+01 4.80233e+01 -9.08022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51403e+04 -1.53028e+04 -1.25868e+05 3.15370e+04 -9.43311e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 -3.00630e+00 1.93283e-04 DD step 6518499 load imb.: force 21.5% Step Time Lambda 6518500 130370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25351e+03 1.20351e+04 3.32948e+01 6.75834e+01 -9.15491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42134e+04 -1.52893e+04 -1.25662e+05 3.18952e+04 -9.37672e+04 Temperature Pressure (bar) Constr. rmsd 3.05093e+02 8.37584e+01 2.09067e-04 DD step 6518999 load imb.: force 16.9% Step Time Lambda 6519000 130380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27270e+03 1.23357e+04 4.07080e+01 6.58411e+01 -9.10403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48071e+04 -1.52520e+04 -1.25384e+05 3.14213e+04 -9.39631e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 -4.76042e+01 2.00424e-04 DD step 6519499 load imb.: force 20.5% Step Time Lambda 6519500 130390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09010e+03 1.22529e+04 2.89222e+01 5.52731e+01 -9.06882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47599e+04 -1.54192e+04 -1.25440e+05 3.14582e+04 -9.39820e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 -4.56202e+01 2.07146e-04 DD step 6519999 load imb.: force 18.4% Step Time Lambda 6520000 130400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01005e+03 1.22093e+04 2.32465e+01 3.95603e+01 -9.03057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45470e+04 -1.52670e+04 -1.24838e+05 3.12304e+04 -9.36071e+04 Temperature Pressure (bar) Constr. rmsd 2.98734e+02 -8.64295e+01 1.99631e-04 DD step 6520499 load imb.: force 21.0% Step Time Lambda 6520500 130410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06338e+03 1.23660e+04 4.05330e+01 4.70445e+01 -9.13551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48017e+04 -1.52308e+04 -1.25871e+05 3.16923e+04 -9.41784e+04 Temperature Pressure (bar) Constr. rmsd 3.03152e+02 4.48483e+01 1.93525e-04 DD step 6520999 load imb.: force 19.9% Step Time Lambda 6521000 130420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99387e+03 1.22986e+04 2.59029e+01 5.68668e+01 -9.11454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48793e+04 -1.51608e+04 -1.25810e+05 3.14851e+04 -9.43251e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 7.16132e+01 2.04371e-04 DD step 6521499 load imb.: force 20.8% Step Time Lambda 6521500 130430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16022e+03 1.19904e+04 4.80185e+01 5.73161e+01 -9.10936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43176e+04 -1.51592e+04 -1.25314e+05 3.15307e+04 -9.37838e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 2.02628e+01 2.03809e-04 DD step 6521999 load imb.: force 23.1% Step Time Lambda 6522000 130440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13102e+03 1.20768e+04 4.47766e+01 5.35614e+01 -9.14229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50536e+04 -1.51818e+04 -1.26352e+05 3.18811e+04 -9.44711e+04 Temperature Pressure (bar) Constr. rmsd 3.04958e+02 5.34787e+01 1.96086e-04 DD step 6522499 load imb.: force 17.1% Step Time Lambda 6522500 130450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04166e+03 1.23562e+04 4.40072e+01 6.44971e+01 -9.08285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50941e+04 -1.52444e+04 -1.25661e+05 3.21835e+04 -9.34771e+04 Temperature Pressure (bar) Constr. rmsd 3.07851e+02 5.05143e+01 2.09278e-04 DD step 6522999 load imb.: force 17.9% Step Time Lambda 6523000 130460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07819e+03 1.21928e+04 2.66432e+01 6.30000e+01 -9.13347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42424e+04 -1.51463e+04 -1.25363e+05 3.16004e+04 -9.37623e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 1.57651e+01 1.95357e-04 DD step 6523499 load imb.: force 20.2% Step Time Lambda 6523500 130470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10423e+03 1.21018e+04 4.67757e+01 6.94825e+01 -9.09733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46994e+04 -1.53134e+04 -1.25664e+05 3.14093e+04 -9.42545e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 -4.83311e+00 1.90058e-04 DD step 6523999 load imb.: force 20.5% Step Time Lambda 6524000 130480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28989e+03 1.22428e+04 3.46365e+01 5.87232e+01 -9.09361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47604e+04 -1.53384e+04 -1.25409e+05 3.11888e+04 -9.42201e+04 Temperature Pressure (bar) Constr. rmsd 2.98336e+02 1.23872e+02 1.90886e-04 DD step 6524499 load imb.: force 20.0% Step Time Lambda 6524500 130490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13923e+03 1.21695e+04 2.30933e+01 7.50434e+01 -9.06934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47801e+04 -1.51464e+04 -1.25213e+05 3.17366e+04 -9.34765e+04 Temperature Pressure (bar) Constr. rmsd 3.03576e+02 5.44460e+01 1.91349e-04 DD step 6524999 load imb.: force 16.7% Step Time Lambda 6525000 130500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10202e+03 1.20892e+04 4.39552e+01 7.53371e+01 -9.10147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48881e+04 -1.52334e+04 -1.25826e+05 3.14955e+04 -9.43303e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 9.47662e+01 2.00410e-04 DD step 6525499 load imb.: force 22.6% Step Time Lambda 6525500 130510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82147e+03 1.22674e+04 3.29766e+01 6.79169e+01 -9.07483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45498e+04 -1.50972e+04 -1.25206e+05 3.16052e+04 -9.36003e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 -1.67684e+01 1.90728e-04 DD step 6525999 load imb.: force 20.6% Step Time Lambda 6526000 130520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95246e+03 1.22635e+04 2.81870e+01 4.60938e+01 -9.14617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46717e+04 -1.52630e+04 -1.26106e+05 3.16257e+04 -9.44806e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 -5.72142e+01 2.00901e-04 DD step 6526499 load imb.: force 26.5% Step Time Lambda 6526500 130530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19468e+03 1.21181e+04 3.28456e+01 7.29571e+01 -9.15889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41864e+04 -1.52133e+04 -1.25570e+05 3.13392e+04 -9.42308e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 5.94642e+01 1.98477e-04 DD step 6526999 load imb.: force 22.4% Step Time Lambda 6527000 130540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09646e+03 1.19466e+04 3.72993e+01 4.41958e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38769e+04 -1.51093e+04 -1.24876e+05 3.17306e+04 -9.31449e+04 Temperature Pressure (bar) Constr. rmsd 3.03519e+02 -2.27827e+01 1.90440e-04 DD step 6527499 load imb.: force 17.7% Step Time Lambda 6527500 130550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09419e+03 1.21382e+04 4.27378e+01 6.46252e+01 -9.12623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50265e+04 -1.52620e+04 -1.26211e+05 3.15076e+04 -9.47033e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 6.78278e+01 1.94037e-04 DD step 6527999 load imb.: force 23.7% Step Time Lambda 6528000 130560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17524e+03 1.22527e+04 3.20280e+01 5.06408e+01 -9.12779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47788e+04 -1.52559e+04 -1.25802e+05 3.13011e+04 -9.45009e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 -6.68165e+01 1.94754e-04 DD step 6528499 load imb.: force 18.9% Step Time Lambda 6528500 130570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11090e+03 1.21411e+04 2.52704e+01 6.65199e+01 -9.09570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42641e+04 -1.51514e+04 -1.25029e+05 3.17308e+04 -9.32979e+04 Temperature Pressure (bar) Constr. rmsd 3.03520e+02 -1.81719e+01 1.90323e-04 DD step 6528999 load imb.: force 21.0% Step Time Lambda 6529000 130580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07145e+03 1.22046e+04 3.30197e+01 5.16754e+01 -9.12127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41309e+04 -1.51147e+04 -1.25098e+05 3.09315e+04 -9.41661e+04 Temperature Pressure (bar) Constr. rmsd 2.95875e+02 5.99755e+01 1.91135e-04 DD step 6529499 load imb.: force 20.8% Step Time Lambda 6529500 130590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00502e+03 1.22427e+04 2.35773e+01 6.19216e+01 -9.09557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42860e+04 -1.52521e+04 -1.25161e+05 3.13416e+04 -9.38189e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 -2.99696e+01 2.06047e-04 DD step 6529999 load imb.: force 24.0% Step Time Lambda 6530000 130600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72952e+03 1.22275e+04 3.00034e+01 6.46798e+01 -9.05319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44926e+04 -1.49654e+04 -1.24938e+05 3.12635e+04 -9.36747e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 9.87177e+01 2.02179e-04 DD step 6530499 load imb.: force 23.5% Step Time Lambda 6530500 130610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95479e+03 1.24090e+04 2.64925e+01 4.90567e+01 -9.14874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47283e+04 -1.52828e+04 -1.26059e+05 3.14635e+04 -9.45956e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 5.61878e+01 2.05108e-04 DD step 6530999 load imb.: force 22.0% Step Time Lambda 6531000 130620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18274e+03 1.22625e+04 5.35801e+01 6.35594e+01 -9.16192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53718e+04 -1.52444e+04 -1.26673e+05 3.11638e+04 -9.55092e+04 Temperature Pressure (bar) Constr. rmsd 2.98097e+02 3.52735e+01 1.87287e-04 DD step 6531499 load imb.: force 19.7% Step Time Lambda 6531500 130630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13083e+03 1.24448e+04 3.20944e+01 6.23966e+01 -9.13613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51898e+04 -1.53827e+04 -1.26264e+05 3.09425e+04 -9.53212e+04 Temperature Pressure (bar) Constr. rmsd 2.95980e+02 -1.03568e+01 1.96912e-04 DD step 6531999 load imb.: force 18.5% Step Time Lambda 6532000 130640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13573e+03 1.23579e+04 1.70657e+01 5.57424e+01 -9.05161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53462e+04 -1.53387e+04 -1.25635e+05 3.11774e+04 -9.44571e+04 Temperature Pressure (bar) Constr. rmsd 2.98227e+02 6.99118e+01 2.00839e-04 DD step 6532499 load imb.: force 22.4% Step Time Lambda 6532500 130650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12914e+03 1.22213e+04 2.99622e+01 4.57358e+01 -9.11346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49364e+04 -1.52731e+04 -1.25918e+05 3.10731e+04 -9.48449e+04 Temperature Pressure (bar) Constr. rmsd 2.97230e+02 4.14781e+01 1.94433e-04 DD step 6532999 load imb.: force 20.5% Step Time Lambda 6533000 130660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29846e+03 1.22717e+04 2.61944e+01 6.26869e+01 -9.11234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52968e+04 -1.53698e+04 -1.26131e+05 3.13698e+04 -9.47613e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 8.21573e+00 1.83995e-04 DD step 6533499 load imb.: force 22.1% Step Time Lambda 6533500 130670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07705e+03 1.25184e+04 4.49061e+01 6.43899e+01 -9.13357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56600e+04 -1.54274e+04 -1.26718e+05 3.13905e+04 -9.53278e+04 Temperature Pressure (bar) Constr. rmsd 3.00265e+02 3.61564e+01 1.96018e-04 DD step 6533999 load imb.: force 19.7% Step Time Lambda 6534000 130680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97675e+03 1.23757e+04 2.46482e+01 5.71964e+01 -9.13728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54074e+04 -1.52619e+04 -1.26608e+05 3.11691e+04 -9.54386e+04 Temperature Pressure (bar) Constr. rmsd 2.98148e+02 1.10993e+01 1.88547e-04 DD step 6534499 load imb.: force 17.0% Step Time Lambda 6534500 130690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14561e+03 1.22957e+04 3.24664e+01 7.43137e+01 -9.14879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50051e+04 -1.54107e+04 -1.26356e+05 3.09537e+04 -9.54020e+04 Temperature Pressure (bar) Constr. rmsd 2.96087e+02 -3.98160e+01 1.96220e-04 DD step 6534999 load imb.: force 21.4% Step Time Lambda 6535000 130700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04823e+03 1.21881e+04 3.25649e+01 6.93876e+01 -9.13875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45776e+04 -1.53496e+04 -1.25976e+05 3.11785e+04 -9.47978e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 -1.00727e+02 1.97733e-04 DD step 6535499 load imb.: force 17.6% Step Time Lambda 6535500 130710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08738e+03 1.22264e+04 3.01807e+01 6.68728e+01 -9.10665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48636e+04 -1.53389e+04 -1.25858e+05 3.11960e+04 -9.46622e+04 Temperature Pressure (bar) Constr. rmsd 2.98405e+02 4.69831e+01 1.87321e-04 DD step 6535999 load imb.: force 23.2% Step Time Lambda 6536000 130720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88176e+03 1.22144e+04 2.81943e+01 8.82776e+01 -9.08690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50263e+04 -1.51735e+04 -1.25856e+05 3.16313e+04 -9.42249e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 7.46534e+01 1.88295e-04 DD step 6536499 load imb.: force 23.7% Step Time Lambda 6536500 130730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06407e+03 1.24252e+04 2.87153e+01 9.89201e+01 -9.14287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53307e+04 -1.53459e+04 -1.26488e+05 3.12612e+04 -9.52273e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 3.42959e+00 1.93165e-04 DD step 6536999 load imb.: force 18.0% Step Time Lambda 6537000 130740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09301e+03 1.21396e+04 2.27546e+01 6.34148e+01 -9.09423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46697e+04 -1.50636e+04 -1.25357e+05 3.12458e+04 -9.41110e+04 Temperature Pressure (bar) Constr. rmsd 2.98882e+02 -2.46660e+01 1.98640e-04 DD step 6537499 load imb.: force 23.4% Step Time Lambda 6537500 130750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00864e+03 1.21057e+04 1.38064e+01 9.98067e+01 -9.11712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46790e+04 -1.51004e+04 -1.25723e+05 3.16044e+04 -9.41182e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 -4.57350e+01 1.89719e-04 DD step 6537999 load imb.: force 20.3% Step Time Lambda 6538000 130760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98512e+03 1.21202e+04 3.16285e+01 8.26427e+01 -9.13068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45987e+04 -1.51595e+04 -1.25845e+05 3.12491e+04 -9.45963e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 8.78995e+01 2.11259e-04 DD step 6538499 load imb.: force 24.3% Step Time Lambda 6538500 130770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90080e+03 1.23193e+04 2.66259e+01 5.00272e+01 -9.10000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53892e+04 -1.53402e+04 -1.26433e+05 3.14260e+04 -9.50067e+04 Temperature Pressure (bar) Constr. rmsd 3.00605e+02 1.56063e+02 2.04974e-04 DD step 6538999 load imb.: force 19.2% Step Time Lambda 6539000 130780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14125e+03 1.22634e+04 4.75317e+01 5.27132e+01 -9.11580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50822e+04 -1.54003e+04 -1.26136e+05 3.10028e+04 -9.51328e+04 Temperature Pressure (bar) Constr. rmsd 2.96557e+02 3.78265e+01 1.99680e-04 DD step 6539499 load imb.: force 21.3% Step Time Lambda 6539500 130790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02600e+03 1.25162e+04 2.96397e+01 5.53381e+01 -9.14324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49326e+04 -1.53800e+04 -1.26118e+05 3.11954e+04 -9.49225e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 -1.36246e+01 2.03200e-04 DD step 6539999 load imb.: force 21.9% Step Time Lambda 6540000 130800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99183e+03 1.22162e+04 3.50713e+01 5.89537e+01 -9.14821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43701e+04 -1.51952e+04 -1.25745e+05 3.12787e+04 -9.44667e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 -1.29832e+02 1.92310e-04 DD step 6540499 load imb.: force 21.4% Step Time Lambda 6540500 130810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99650e+03 1.23315e+04 3.02690e+01 8.45869e+01 -9.03190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53288e+04 -1.53705e+04 -1.25575e+05 3.11927e+04 -9.43827e+04 Temperature Pressure (bar) Constr. rmsd 2.98374e+02 1.29161e+02 2.04595e-04 DD step 6540999 load imb.: force 21.7% Step Time Lambda 6541000 130820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06604e+03 1.23375e+04 3.89064e+01 5.85405e+01 -9.13919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49165e+04 -1.52767e+04 -1.26084e+05 3.10571e+04 -9.50270e+04 Temperature Pressure (bar) Constr. rmsd 2.97076e+02 4.17886e+01 1.86050e-04 DD step 6541499 load imb.: force 20.5% Step Time Lambda 6541500 130830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00176e+03 1.24489e+04 2.89744e+01 5.59713e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53265e+04 -1.54088e+04 -1.26233e+05 3.13768e+04 -9.48560e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 -1.14874e+01 2.02394e-04 DD step 6541999 load imb.: force 19.6% Step Time Lambda 6542000 130840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00362e+03 1.22506e+04 4.70833e+01 7.92641e+01 -9.08803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48328e+04 -1.52737e+04 -1.25606e+05 3.14365e+04 -9.41697e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 2.08878e+01 1.99943e-04 DD step 6542499 load imb.: force 22.3% Step Time Lambda 6542500 130850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09033e+03 1.24658e+04 3.64521e+01 8.45615e+01 -9.11139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51803e+04 -1.54024e+04 -1.26019e+05 3.12123e+04 -9.48071e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 4.28676e+01 1.99061e-04 DD step 6542999 load imb.: force 21.7% Step Time Lambda 6543000 130860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17091e+03 1.24244e+04 3.33046e+01 6.72813e+01 -9.07312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47168e+04 -1.54075e+04 -1.25160e+05 3.12333e+04 -9.39262e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 -1.79475e+01 2.12578e-04 DD step 6543499 load imb.: force 26.1% Step Time Lambda 6543500 130870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14400e+03 1.22078e+04 2.17173e+01 8.15179e+01 -9.13973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46758e+04 -1.51739e+04 -1.25792e+05 3.13418e+04 -9.44502e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 -1.24977e+01 2.03012e-04 DD step 6543999 load imb.: force 22.2% Step Time Lambda 6544000 130880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39606e+03 1.24552e+04 5.39361e+01 6.29004e+01 -9.11595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49404e+04 -1.54600e+04 -1.25592e+05 3.12885e+04 -9.43032e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 3.03622e+01 1.99722e-04 DD step 6544499 load imb.: force 20.4% Step Time Lambda 6544500 130890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94714e+03 1.22824e+04 3.58192e+01 6.89741e+01 -9.03310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50794e+04 -1.52798e+04 -1.25356e+05 3.12596e+04 -9.40963e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 7.69766e+01 1.94282e-04 DD step 6544999 load imb.: force 19.8% Step Time Lambda 6545000 130900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89201e+03 1.20004e+04 3.12717e+01 5.82805e+01 -9.13907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38238e+04 -1.49665e+04 -1.25199e+05 3.16029e+04 -9.35962e+04 Temperature Pressure (bar) Constr. rmsd 3.02297e+02 -5.23047e+01 2.05807e-04 DD step 6545499 load imb.: force 19.7% Step Time Lambda 6545500 130910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09437e+03 1.22461e+04 4.69577e+01 4.78948e+01 -9.10910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47446e+04 -1.51493e+04 -1.25550e+05 3.08338e+04 -9.47157e+04 Temperature Pressure (bar) Constr. rmsd 2.94941e+02 5.59300e+01 1.91753e-04 DD step 6545999 load imb.: force 23.6% Step Time Lambda 6546000 130920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27803e+03 1.19776e+04 3.07174e+01 4.90350e+01 -9.12376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48387e+04 -1.52408e+04 -1.25982e+05 3.10002e+04 -9.49815e+04 Temperature Pressure (bar) Constr. rmsd 2.96532e+02 7.21298e+01 2.09315e-04 DD step 6546499 load imb.: force 19.7% Step Time Lambda 6546500 130930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30524e+03 1.23003e+04 4.89096e+01 4.60391e+01 -9.18301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52750e+04 -1.53523e+04 -1.26757e+05 3.13509e+04 -9.54060e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 -6.88427e+00 1.92879e-04 DD step 6546999 load imb.: force 17.4% Step Time Lambda 6547000 130940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09019e+03 1.20956e+04 2.92136e+01 4.78863e+01 -9.09649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44437e+04 -1.50231e+04 -1.25169e+05 3.20047e+04 -9.31641e+04 Temperature Pressure (bar) Constr. rmsd 3.06141e+02 4.50894e+01 2.06369e-04 DD step 6547499 load imb.: force 19.7% Step Time Lambda 6547500 130950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07918e+03 1.22640e+04 4.16031e+01 8.16247e+01 -9.16197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40029e+04 -1.51009e+04 -1.25257e+05 3.12027e+04 -9.40544e+04 Temperature Pressure (bar) Constr. rmsd 2.98469e+02 -1.30928e+02 1.94956e-04 DD step 6547999 load imb.: force 17.9% Step Time Lambda 6548000 130960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06273e+03 1.22677e+04 3.69024e+01 7.66195e+01 -9.15874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48735e+04 -1.52240e+04 -1.26241e+05 3.10918e+04 -9.51491e+04 Temperature Pressure (bar) Constr. rmsd 2.97408e+02 7.42126e+01 1.89409e-04 DD step 6548499 load imb.: force 20.4% Step Time Lambda 6548500 130970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12531e+03 1.23123e+04 2.71207e+01 6.45778e+01 -9.13706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46618e+04 -1.51180e+04 -1.25621e+05 3.12041e+04 -9.44171e+04 Temperature Pressure (bar) Constr. rmsd 2.98482e+02 1.87431e+01 1.89758e-04 DD step 6548999 load imb.: force 22.6% Step Time Lambda 6549000 130980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09843e+03 1.24747e+04 2.69116e+01 5.82944e+01 -9.06059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50217e+04 -1.54203e+04 -1.25390e+05 3.12539e+04 -9.41356e+04 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 5.43032e+01 2.15717e-04 DD step 6549499 load imb.: force 21.1% Step Time Lambda 6549500 130990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02981e+03 1.24627e+04 3.24387e+01 6.70567e+01 -9.08701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52765e+04 -1.52622e+04 -1.25817e+05 3.08966e+04 -9.49202e+04 Temperature Pressure (bar) Constr. rmsd 2.95541e+02 -2.80385e+01 1.91297e-04 DD step 6549999 load imb.: force 19.9% Step Time Lambda 6550000 131000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23292e+03 1.20880e+04 5.50624e+01 7.28282e+01 -9.08871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40141e+04 -1.51610e+04 -1.24613e+05 3.13636e+04 -9.32497e+04 Temperature Pressure (bar) Constr. rmsd 3.00008e+02 3.38259e+01 2.00879e-04 DD step 6550499 load imb.: force 21.1% Step Time Lambda 6550500 131010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12829e+03 1.24650e+04 2.69469e+01 6.90205e+01 -9.09376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47638e+04 -1.52630e+04 -1.25275e+05 3.14506e+04 -9.38245e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 1.49798e+01 1.97078e-04 DD step 6550999 load imb.: force 22.1% Step Time Lambda 6551000 131020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09928e+03 1.22556e+04 4.71386e+01 7.38295e+01 -9.07691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47638e+04 -1.51511e+04 -1.25208e+05 3.12253e+04 -9.39829e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 4.71151e+01 1.98580e-04 DD step 6551499 load imb.: force 21.3% Step Time Lambda 6551500 131030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23371e+03 1.23677e+04 4.03620e+01 8.27637e+01 -9.12804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49152e+04 -1.53458e+04 -1.25817e+05 3.16841e+04 -9.41328e+04 Temperature Pressure (bar) Constr. rmsd 3.03074e+02 1.96541e+01 1.85478e-04 DD step 6551999 load imb.: force 29.3% Step Time Lambda 6552000 131040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22420e+03 1.23528e+04 3.23184e+01 7.16694e+01 -9.10308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53839e+04 -1.53850e+04 -1.26119e+05 3.12645e+04 -9.48542e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 3.53250e+01 1.98613e-04 DD step 6552499 load imb.: force 17.6% Step Time Lambda 6552500 131050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13063e+03 1.22954e+04 3.59364e+01 5.59494e+01 -9.13897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51636e+04 -1.53262e+04 -1.26362e+05 3.09761e+04 -9.53855e+04 Temperature Pressure (bar) Constr. rmsd 2.96302e+02 1.14216e+01 1.86275e-04 DD step 6552999 load imb.: force 19.3% Step Time Lambda 6553000 131060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17654e+03 1.22432e+04 3.50349e+01 5.10040e+01 -9.08251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50084e+04 -1.52901e+04 -1.25618e+05 3.15222e+04 -9.40956e+04 Temperature Pressure (bar) Constr. rmsd 3.01525e+02 1.60989e+01 1.92320e-04 DD step 6553499 load imb.: force 18.6% Step Time Lambda 6553500 131070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98921e+03 1.22410e+04 3.04042e+01 6.21375e+01 -9.12095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47195e+04 -1.52623e+04 -1.25869e+05 3.09255e+04 -9.49431e+04 Temperature Pressure (bar) Constr. rmsd 2.95817e+02 -2.90217e-01 1.91908e-04 DD step 6553999 load imb.: force 21.4% Step Time Lambda 6554000 131080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07222e+03 1.24214e+04 3.99073e+01 4.97463e+01 -9.09705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53103e+04 -1.53562e+04 -1.26054e+05 3.10602e+04 -9.49935e+04 Temperature Pressure (bar) Constr. rmsd 2.97106e+02 -3.26551e+01 2.04091e-04 DD step 6554499 load imb.: force 22.5% Step Time Lambda 6554500 131090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27833e+03 1.21900e+04 5.06240e+01 5.55852e+01 -9.11904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50221e+04 -1.52661e+04 -1.25904e+05 3.15461e+04 -9.43579e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 4.09798e+01 1.94917e-04 DD step 6554999 load imb.: force 21.0% Step Time Lambda 6555000 131100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13507e+03 1.22833e+04 4.29116e+01 4.55846e+01 -9.12963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44259e+04 -1.52040e+04 -1.25419e+05 3.08264e+04 -9.45929e+04 Temperature Pressure (bar) Constr. rmsd 2.94870e+02 1.25652e+02 1.88931e-04 DD step 6555499 load imb.: force 21.7% Step Time Lambda 6555500 131110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93147e+03 1.23658e+04 2.20421e+01 5.75169e+01 -9.09372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50138e+04 -1.51758e+04 -1.25750e+05 3.14088e+04 -9.43411e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 4.29762e+01 1.91536e-04 DD step 6555999 load imb.: force 21.5% Step Time Lambda 6556000 131120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95602e+03 1.19907e+04 2.68988e+01 7.11686e+01 -9.09324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47306e+04 -1.51000e+04 -1.25718e+05 3.17869e+04 -9.39313e+04 Temperature Pressure (bar) Constr. rmsd 3.04058e+02 7.79592e+01 1.96286e-04 DD step 6556499 load imb.: force 18.7% Step Time Lambda 6556500 131130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16843e+03 1.24851e+04 4.43784e+01 4.73382e+01 -9.12205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53038e+04 -1.53938e+04 -1.26173e+05 3.15246e+04 -9.46483e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 4.37973e+01 1.94761e-04 DD step 6556999 load imb.: force 17.6% Step Time Lambda 6557000 131140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93014e+03 1.21203e+04 2.59730e+01 5.97418e+01 -9.12499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49402e+04 -1.51077e+04 -1.26162e+05 3.15035e+04 -9.46581e+04 Temperature Pressure (bar) Constr. rmsd 3.01346e+02 -5.62063e+01 2.08641e-04 DD step 6557499 load imb.: force 20.1% Step Time Lambda 6557500 131150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94686e+03 1.23313e+04 3.39419e+01 4.52912e+01 -9.16801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48280e+04 -1.51973e+04 -1.26348e+05 3.10955e+04 -9.52526e+04 Temperature Pressure (bar) Constr. rmsd 2.97443e+02 -1.97238e+01 2.05195e-04 DD step 6557999 load imb.: force 19.4% Step Time Lambda 6558000 131160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98021e+03 1.24349e+04 4.40745e+01 6.82929e+01 -9.13985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57407e+04 -1.52691e+04 -1.26881e+05 3.11671e+04 -9.57136e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 1.46901e+01 2.02101e-04 DD step 6558499 load imb.: force 17.8% Step Time Lambda 6558500 131170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10687e+03 1.20277e+04 4.82989e+01 5.01306e+01 -9.14009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50833e+04 -1.52389e+04 -1.26490e+05 3.16937e+04 -9.47964e+04 Temperature Pressure (bar) Constr. rmsd 3.03165e+02 4.99755e+01 2.01612e-04 DD step 6558999 load imb.: force 21.4% Step Time Lambda 6559000 131180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21347e+03 1.22704e+04 4.18770e+01 6.10250e+01 -9.11569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46676e+04 -1.52432e+04 -1.25481e+05 3.13182e+04 -9.41627e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 5.68584e+01 1.90675e-04 DD step 6559499 load imb.: force 22.0% Step Time Lambda 6559500 131190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07766e+03 1.21351e+04 4.35789e+01 7.13962e+01 -9.12167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39833e+04 -1.51910e+04 -1.25063e+05 3.15049e+04 -9.35583e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 -2.89639e+01 1.90157e-04 DD step 6559999 load imb.: force 21.3% Step Time Lambda 6560000 131200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07573e+03 1.21153e+04 3.18671e+01 5.04771e+01 -9.11746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47204e+04 -1.51366e+04 -1.25758e+05 3.13857e+04 -9.43724e+04 Temperature Pressure (bar) Constr. rmsd 3.00220e+02 2.52040e+01 1.96650e-04 DD step 6560499 load imb.: force 19.9% Step Time Lambda 6560500 131210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96098e+03 1.21963e+04 3.15409e+01 5.60513e+01 -9.15186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46969e+04 -1.51812e+04 -1.26152e+05 3.17464e+04 -9.44053e+04 Temperature Pressure (bar) Constr. rmsd 3.03670e+02 -2.61553e+01 1.99111e-04 DD step 6560999 load imb.: force 17.6% Step Time Lambda 6561000 131220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00646e+03 1.22606e+04 3.82843e+01 5.40447e+01 -9.14685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46036e+04 -1.52453e+04 -1.25958e+05 3.17284e+04 -9.42296e+04 Temperature Pressure (bar) Constr. rmsd 3.03498e+02 -3.10342e+01 1.81406e-04 DD step 6561499 load imb.: force 17.3% Step Time Lambda 6561500 131230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14092e+03 1.21559e+04 3.37547e+01 4.49701e+01 -9.15658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48338e+04 -1.52113e+04 -1.26235e+05 3.11453e+04 -9.50901e+04 Temperature Pressure (bar) Constr. rmsd 2.97920e+02 1.14487e+02 1.91547e-04 DD step 6561999 load imb.: force 23.8% Step Time Lambda 6562000 131240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14254e+03 1.21330e+04 2.00631e+01 7.38860e+01 -9.13669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45371e+04 -1.53235e+04 -1.25858e+05 3.14833e+04 -9.43747e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 -2.62115e+01 1.99827e-04 DD step 6562499 load imb.: force 18.0% Step Time Lambda 6562500 131250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86222e+03 1.21260e+04 4.58122e+01 8.23131e+01 -9.12404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44605e+04 -1.49837e+04 -1.25568e+05 3.09846e+04 -9.45836e+04 Temperature Pressure (bar) Constr. rmsd 2.96383e+02 -4.04207e+01 1.99308e-04 DD step 6562999 load imb.: force 24.7% Step Time Lambda 6563000 131260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88931e+03 1.23992e+04 3.38506e+01 5.37338e+01 -9.10699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49408e+04 -1.52902e+04 -1.25925e+05 3.15615e+04 -9.43633e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 -4.59403e+01 2.09054e-04 DD step 6563499 load imb.: force 20.3% Step Time Lambda 6563500 131270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11031e+03 1.24330e+04 4.76371e+01 6.80565e+01 -9.08803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45456e+04 -1.52971e+04 -1.25064e+05 3.13529e+04 -9.37111e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 4.88177e+01 1.97201e-04 DD step 6563999 load imb.: force 22.7% Step Time Lambda 6564000 131280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99320e+03 1.19640e+04 3.91343e+01 6.78352e+01 -9.09352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43839e+04 -1.50710e+04 -1.25326e+05 3.14726e+04 -9.38533e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 3.01059e+01 1.97469e-04 DD step 6564499 load imb.: force 20.1% Step Time Lambda 6564500 131290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15941e+03 1.21287e+04 3.45099e+01 6.21466e+01 -9.08191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41300e+04 -1.51417e+04 -1.24706e+05 3.11031e+04 -9.36028e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 4.38060e+01 1.87970e-04 DD step 6564999 load imb.: force 21.7% Step Time Lambda 6565000 131300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06781e+03 1.23838e+04 4.63025e+01 6.50835e+01 -9.06568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53730e+04 -1.53115e+04 -1.25778e+05 3.14873e+04 -9.42910e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 1.76331e+01 2.08116e-04 DD step 6565499 load imb.: force 22.5% Step Time Lambda 6565500 131310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89524e+03 1.22695e+04 3.73467e+01 5.49922e+01 -9.11661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46690e+04 -1.52345e+04 -1.25812e+05 3.11276e+04 -9.46849e+04 Temperature Pressure (bar) Constr. rmsd 2.97751e+02 9.46605e+00 1.80017e-04 DD step 6565999 load imb.: force 21.1% Step Time Lambda 6566000 131320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14580e+03 1.22801e+04 3.00459e+01 5.88974e+01 -9.06556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49958e+04 -1.53137e+04 -1.25450e+05 3.19402e+04 -9.35100e+04 Temperature Pressure (bar) Constr. rmsd 3.05523e+02 6.72242e+01 2.10147e-04 DD step 6566499 load imb.: force 20.3% Step Time Lambda 6566500 131330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10739e+03 1.22796e+04 3.54323e+01 6.45765e+01 -9.09759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52640e+04 -1.53323e+04 -1.26085e+05 3.11791e+04 -9.49062e+04 Temperature Pressure (bar) Constr. rmsd 2.98243e+02 5.36149e+01 1.92448e-04 DD step 6566999 load imb.: force 19.1% Step Time Lambda 6567000 131340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20458e+03 1.21111e+04 3.51057e+01 6.29102e+01 -9.09693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48772e+04 -1.52720e+04 -1.25705e+05 3.15226e+04 -9.41823e+04 Temperature Pressure (bar) Constr. rmsd 3.01529e+02 -8.88597e+01 2.03436e-04 DD step 6567499 load imb.: force 21.4% Step Time Lambda 6567500 131350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06832e+03 1.21445e+04 2.28871e+01 4.26883e+01 -9.11282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48802e+04 -1.52552e+04 -1.25985e+05 3.17024e+04 -9.42827e+04 Temperature Pressure (bar) Constr. rmsd 3.03249e+02 2.76613e+01 2.03832e-04 DD step 6567999 load imb.: force 19.2% Step Time Lambda 6568000 131360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11637e+03 1.21670e+04 4.37810e+01 8.23545e+01 -9.10128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43804e+04 -1.51504e+04 -1.25134e+05 3.14154e+04 -9.37186e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 1.56475e+01 1.78297e-04 DD step 6568499 load imb.: force 19.9% Step Time Lambda 6568500 131370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98694e+03 1.23456e+04 3.19637e+01 4.81397e+01 -9.15499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51818e+04 -1.53857e+04 -1.26705e+05 3.13337e+04 -9.53710e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 -4.47466e+01 1.90605e-04 DD step 6568999 load imb.: force 20.2% Step Time Lambda 6569000 131380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28758e+03 1.23469e+04 4.10761e+01 5.09043e+01 -9.16076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47049e+04 -1.53953e+04 -1.25981e+05 3.14922e+04 -9.44891e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 -7.92680e+01 2.16169e-04 DD step 6569499 load imb.: force 22.3% Step Time Lambda 6569500 131390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86888e+03 1.23145e+04 3.17274e+01 4.91190e+01 -9.06273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55231e+04 -1.52167e+04 -1.26103e+05 3.16202e+04 -9.44827e+04 Temperature Pressure (bar) Constr. rmsd 3.02463e+02 8.72428e+01 1.97486e-04 DD step 6569999 load imb.: force 20.0% Step Time Lambda 6570000 131400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27503e+03 1.21431e+04 4.94923e+01 5.49564e+01 -9.19696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46532e+04 -1.52890e+04 -1.26389e+05 3.12238e+04 -9.51654e+04 Temperature Pressure (bar) Constr. rmsd 2.98671e+02 -5.93983e+01 1.92615e-04 DD step 6570499 load imb.: force 18.6% Step Time Lambda 6570500 131410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05018e+03 1.25513e+04 3.44550e+01 6.80654e+01 -9.11564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58783e+04 -1.54922e+04 -1.26823e+05 3.13015e+04 -9.55213e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 2.10103e+01 1.95783e-04 DD step 6570999 load imb.: force 19.5% Step Time Lambda 6571000 131420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09426e+03 1.23125e+04 3.91455e+01 7.09894e+01 -9.12160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51104e+04 -1.52078e+04 -1.26017e+05 3.14704e+04 -9.45469e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 -6.60746e+01 2.03444e-04 DD step 6571499 load imb.: force 25.2% Step Time Lambda 6571500 131430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18209e+03 1.22608e+04 2.80362e+01 4.11600e+01 -9.13555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48633e+04 -1.53981e+04 -1.26105e+05 3.15600e+04 -9.45448e+04 Temperature Pressure (bar) Constr. rmsd 3.01886e+02 -5.55496e+01 2.00945e-04 DD step 6571999 load imb.: force 20.7% Step Time Lambda 6572000 131440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12283e+03 1.22706e+04 3.41043e+01 6.86864e+01 -9.16648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56516e+04 -1.52580e+04 -1.27078e+05 3.13899e+04 -9.56883e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 -4.68783e+01 2.06570e-04 DD step 6572499 load imb.: force 24.1% Step Time Lambda 6572500 131450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98323e+03 1.21621e+04 3.01173e+01 6.97627e+01 -9.12929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43186e+04 -1.52255e+04 -1.25592e+05 3.06347e+04 -9.49571e+04 Temperature Pressure (bar) Constr. rmsd 2.93036e+02 -1.12483e+02 1.95009e-04 DD step 6572999 load imb.: force 22.0% Step Time Lambda 6573000 131460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97241e+03 1.23633e+04 3.48171e+01 6.17585e+01 -9.05712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50402e+04 -1.53540e+04 -1.25533e+05 3.13470e+04 -9.41861e+04 Temperature Pressure (bar) Constr. rmsd 2.99849e+02 6.77853e+00 1.96534e-04 DD step 6573499 load imb.: force 17.3% Step Time Lambda 6573500 131470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96943e+03 1.22432e+04 4.58757e+01 7.11582e+01 -9.02600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46230e+04 -1.50736e+04 -1.24627e+05 3.16276e+04 -9.29992e+04 Temperature Pressure (bar) Constr. rmsd 3.02533e+02 6.96531e+01 1.97648e-04 DD step 6573999 load imb.: force 19.6% Step Time Lambda 6574000 131480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00531e+03 1.23648e+04 3.52379e+01 7.98306e+01 -9.14078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50589e+04 -1.52780e+04 -1.26259e+05 3.08620e+04 -9.53975e+04 Temperature Pressure (bar) Constr. rmsd 2.95210e+02 -7.17264e+00 1.84255e-04 DD step 6574499 load imb.: force 21.6% Step Time Lambda 6574500 131490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93694e+03 1.20580e+04 6.90937e+01 6.14158e+01 -9.14765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39038e+04 -1.51179e+04 -1.25373e+05 3.12564e+04 -9.41164e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 -3.50709e+01 1.88695e-04 DD step 6574999 load imb.: force 19.2% Step Time Lambda 6575000 131500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03863e+03 1.20007e+04 2.34608e+01 7.52942e+01 -9.15514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45096e+04 -1.51976e+04 -1.26120e+05 3.11844e+04 -9.49361e+04 Temperature Pressure (bar) Constr. rmsd 2.98294e+02 1.16133e+01 1.79966e-04 DD step 6575499 load imb.: force 22.1% Step Time Lambda 6575500 131510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11864e+03 1.21528e+04 2.02632e+01 6.71993e+01 -9.14911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45807e+04 -1.51236e+04 -1.25836e+05 3.20497e+04 -9.37868e+04 Temperature Pressure (bar) Constr. rmsd 3.06571e+02 -5.60062e+01 1.99022e-04 DD step 6575999 load imb.: force 20.9% Step Time Lambda 6576000 131520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07102e+03 1.21487e+04 3.14420e+01 4.88230e+01 -9.09933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47277e+04 -1.52279e+04 -1.25649e+05 3.13681e+04 -9.42809e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 -9.65089e+01 1.98029e-04 DD step 6576499 load imb.: force 21.2% Step Time Lambda 6576500 131530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83096e+03 1.21672e+04 2.86591e+01 7.80237e+01 -9.10470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52134e+04 -1.52375e+04 -1.26393e+05 3.10269e+04 -9.53661e+04 Temperature Pressure (bar) Constr. rmsd 2.96788e+02 -6.46920e+01 1.85452e-04 DD step 6576999 load imb.: force 25.2% Step Time Lambda 6577000 131540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10247e+03 1.21717e+04 2.96251e+01 7.80664e+01 -9.13749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46889e+04 -1.50671e+04 -1.25749e+05 3.15472e+04 -9.42019e+04 Temperature Pressure (bar) Constr. rmsd 3.01765e+02 -3.14357e+01 2.00229e-04 DD step 6577499 load imb.: force 22.1% Step Time Lambda 6577500 131550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93815e+03 1.22102e+04 4.03897e+01 6.07241e+01 -9.08943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47847e+04 -1.52843e+04 -1.25714e+05 3.12585e+04 -9.44553e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 1.91488e+01 1.99069e-04 DD step 6577999 load imb.: force 19.4% Step Time Lambda 6578000 131560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97187e+03 1.23952e+04 3.57678e+01 3.78819e+01 -9.05880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54483e+04 -1.54349e+04 -1.26030e+05 3.15425e+04 -9.44880e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 3.32841e+01 1.99391e-04 DD step 6578499 load imb.: force 19.6% Step Time Lambda 6578500 131570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81814e+03 1.25382e+04 5.13889e+01 7.43371e+01 -9.13343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55162e+04 -1.54339e+04 -1.26802e+05 3.14082e+04 -9.53941e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 7.61788e+00 1.91473e-04 DD step 6578999 load imb.: force 19.0% Step Time Lambda 6579000 131580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95737e+03 1.24993e+04 4.47177e+01 5.73809e+01 -9.12968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53658e+04 -1.53860e+04 -1.26490e+05 3.18157e+04 -9.46741e+04 Temperature Pressure (bar) Constr. rmsd 3.04333e+02 1.06722e+02 1.91942e-04 DD step 6579499 load imb.: force 17.5% Step Time Lambda 6579500 131590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87729e+03 1.22039e+04 4.50276e+01 6.02512e+01 -9.11834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41993e+04 -1.52425e+04 -1.25439e+05 3.13962e+04 -9.40426e+04 Temperature Pressure (bar) Constr. rmsd 3.00320e+02 -6.77492e+01 2.05335e-04 DD step 6579999 load imb.: force 18.0% Step Time Lambda 6580000 131600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01973e+03 1.22501e+04 3.48491e+01 3.43499e+01 -9.12520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43176e+04 -1.52421e+04 -1.25473e+05 3.13925e+04 -9.40801e+04 Temperature Pressure (bar) Constr. rmsd 3.00285e+02 -4.39217e+01 2.07297e-04 DD step 6580499 load imb.: force 18.8% Step Time Lambda 6580500 131610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96429e+03 1.22066e+04 3.82065e+01 6.50248e+01 -9.09408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49609e+04 -1.52189e+04 -1.25846e+05 3.09727e+04 -9.48737e+04 Temperature Pressure (bar) Constr. rmsd 2.96269e+02 2.01072e+01 1.93060e-04 DD step 6580999 load imb.: force 22.0% Step Time Lambda 6581000 131620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30265e+03 1.22504e+04 2.75320e+01 7.16284e+01 -9.16714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46081e+04 -1.53198e+04 -1.25947e+05 3.14382e+04 -9.45089e+04 Temperature Pressure (bar) Constr. rmsd 3.00721e+02 -5.24745e+01 1.84402e-04 DD step 6581499 load imb.: force 19.1% Step Time Lambda 6581500 131630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95313e+03 1.22448e+04 3.83646e+01 7.20301e+01 -9.15451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48772e+04 -1.51916e+04 -1.26306e+05 3.10491e+04 -9.52565e+04 Temperature Pressure (bar) Constr. rmsd 2.96999e+02 -1.02656e+01 1.94057e-04 DD step 6581999 load imb.: force 17.9% Step Time Lambda 6582000 131640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92644e+03 1.22234e+04 2.92921e+01 6.08029e+01 -9.11574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45827e+04 -1.52214e+04 -1.25722e+05 3.10202e+04 -9.47013e+04 Temperature Pressure (bar) Constr. rmsd 2.96724e+02 -3.40748e+01 1.91515e-04 DD step 6582499 load imb.: force 24.1% Step Time Lambda 6582500 131650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93088e+03 1.24330e+04 2.83512e+01 7.42740e+01 -9.11320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46929e+04 -1.52896e+04 -1.25648e+05 3.16180e+04 -9.40301e+04 Temperature Pressure (bar) Constr. rmsd 3.02442e+02 1.34167e+01 1.99441e-04 DD step 6582999 load imb.: force 25.2% Step Time Lambda 6583000 131660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01535e+03 1.22390e+04 3.35816e+01 5.38073e+01 -9.12907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43549e+04 -1.51665e+04 -1.25470e+05 3.10581e+04 -9.44123e+04 Temperature Pressure (bar) Constr. rmsd 2.97086e+02 -1.96821e+01 1.80193e-04 DD step 6583499 load imb.: force 22.7% Step Time Lambda 6583500 131670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08325e+03 1.22605e+04 4.05062e+01 4.73377e+01 -9.08286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48444e+04 -1.52762e+04 -1.25518e+05 3.14016e+04 -9.41160e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 -9.41097e-01 1.84784e-04 DD step 6583999 load imb.: force 20.3% Step Time Lambda 6584000 131680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22599e+03 1.19539e+04 2.38388e+01 5.51832e+01 -9.09352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39928e+04 -1.51596e+04 -1.24829e+05 3.11696e+04 -9.36591e+04 Temperature Pressure (bar) Constr. rmsd 2.98152e+02 8.70414e+00 1.86095e-04 DD step 6584499 load imb.: force 21.4% Step Time Lambda 6584500 131690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04280e+03 1.23216e+04 2.45472e+01 4.66316e+01 -9.07691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49888e+04 -1.54527e+04 -1.25775e+05 3.15356e+04 -9.42395e+04 Temperature Pressure (bar) Constr. rmsd 3.01653e+02 2.43843e+01 1.95474e-04 DD step 6584999 load imb.: force 17.8% Step Time Lambda 6585000 131700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15580e+03 1.21947e+04 3.28973e+01 6.32926e+01 -9.11048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52698e+04 -1.53950e+04 -1.26323e+05 3.14218e+04 -9.49012e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 -8.21444e+01 1.99801e-04 DD step 6585499 load imb.: force 21.3% Step Time Lambda 6585500 131710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15909e+03 1.22379e+04 2.73781e+01 6.28955e+01 -9.12814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54623e+04 -1.53838e+04 -1.26640e+05 3.08213e+04 -9.58188e+04 Temperature Pressure (bar) Constr. rmsd 2.94821e+02 -7.81264e+00 2.11338e-04 DD step 6585999 load imb.: force 19.6% Step Time Lambda 6586000 131720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16414e+03 1.21429e+04 1.96786e+01 6.85957e+01 -9.16464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48711e+04 -1.51772e+04 -1.26299e+05 3.11689e+04 -9.51305e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 5.79798e+01 2.01556e-04 DD step 6586499 load imb.: force 20.9% Step Time Lambda 6586500 131730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04811e+03 1.22530e+04 3.22819e+01 6.91328e+01 -9.14003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45981e+04 -1.52574e+04 -1.25853e+05 3.16401e+04 -9.42132e+04 Temperature Pressure (bar) Constr. rmsd 3.02653e+02 5.71951e+01 1.95777e-04 DD step 6586999 load imb.: force 18.5% Step Time Lambda 6587000 131740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18249e+03 1.24233e+04 3.38053e+01 6.20600e+01 -9.13221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50586e+04 -1.54264e+04 -1.26105e+05 3.13355e+04 -9.47700e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 -8.44925e+01 1.87286e-04 DD step 6587499 load imb.: force 20.0% Step Time Lambda 6587500 131750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04446e+03 1.20319e+04 1.84561e+01 5.92667e+01 -9.11234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45269e+04 -1.52254e+04 -1.25722e+05 3.14733e+04 -9.42482e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 -1.12645e+01 1.96559e-04 DD step 6587999 load imb.: force 21.2% Step Time Lambda 6588000 131760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04416e+03 1.21636e+04 2.35608e+01 8.65338e+01 -9.14999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50949e+04 -1.53244e+04 -1.26601e+05 3.14184e+04 -9.51829e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 1.26520e+02 2.01632e-04 DD step 6588499 load imb.: force 20.0% Step Time Lambda 6588500 131770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96689e+03 1.22563e+04 2.55446e+01 5.62407e+01 -9.10620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50170e+04 -1.52302e+04 -1.26004e+05 3.17444e+04 -9.42599e+04 Temperature Pressure (bar) Constr. rmsd 3.03650e+02 8.34224e+01 2.12401e-04 DD step 6588999 load imb.: force 20.0% Step Time Lambda 6589000 131780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16370e+03 1.22432e+04 4.35190e+01 6.71953e+01 -9.12842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45076e+04 -1.54313e+04 -1.25705e+05 3.15928e+04 -9.41127e+04 Temperature Pressure (bar) Constr. rmsd 3.02200e+02 4.13795e+01 1.97073e-04 DD step 6589499 load imb.: force 20.0% Step Time Lambda 6589500 131790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00717e+03 1.24812e+04 2.50759e+01 6.17660e+01 -9.10271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53683e+04 -1.53608e+04 -1.26181e+05 3.15265e+04 -9.46545e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 -1.99790e+00 1.98645e-04 DD step 6589999 load imb.: force 20.3% Step Time Lambda 6590000 131800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17252e+03 1.19704e+04 3.00754e+01 7.17888e+01 -9.14977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44246e+04 -1.51008e+04 -1.25778e+05 3.08843e+04 -9.48940e+04 Temperature Pressure (bar) Constr. rmsd 2.95424e+02 4.97108e+01 2.10724e-04 DD step 6590499 load imb.: force 21.0% Step Time Lambda 6590500 131810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22292e+03 1.22074e+04 5.12107e+01 6.85157e+01 -9.09026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48134e+04 -1.51933e+04 -1.25359e+05 3.14895e+04 -9.38698e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 4.71665e+01 1.91147e-04 DD step 6590999 load imb.: force 21.0% Step Time Lambda 6591000 131820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82751e+03 1.25919e+04 3.74935e+01 6.46312e+01 -9.09616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56486e+04 -1.53139e+04 -1.26403e+05 3.13132e+04 -9.50894e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 -4.86381e+01 1.95969e-04 DD step 6591499 load imb.: force 17.4% Step Time Lambda 6591500 131830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89189e+03 1.22029e+04 2.87176e+01 7.74789e+01 -9.09364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46229e+04 -1.52101e+04 -1.25568e+05 3.13419e+04 -9.42265e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 1.28764e+02 1.88772e-04 DD step 6591999 load imb.: force 18.9% Step Time Lambda 6592000 131840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09953e+03 1.20009e+04 2.83950e+01 6.92323e+01 -9.10784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39700e+04 -1.51756e+04 -1.25026e+05 3.14034e+04 -9.36225e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 2.55325e+01 1.97131e-04 DD step 6592499 load imb.: force 20.2% Step Time Lambda 6592500 131850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00319e+03 1.23286e+04 2.59101e+01 5.97939e+01 -9.09910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52328e+04 -1.53506e+04 -1.26157e+05 3.10884e+04 -9.50684e+04 Temperature Pressure (bar) Constr. rmsd 2.97376e+02 -5.14957e+01 1.84705e-04 DD step 6592999 load imb.: force 19.7% Step Time Lambda 6593000 131860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02799e+03 1.22353e+04 4.68028e+01 7.95273e+01 -9.14627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50186e+04 -1.51515e+04 -1.26243e+05 3.15626e+04 -9.46806e+04 Temperature Pressure (bar) Constr. rmsd 3.01912e+02 1.14071e+02 1.86780e-04 DD step 6593499 load imb.: force 22.1% Step Time Lambda 6593500 131870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86211e+03 1.22365e+04 3.70078e+01 6.85841e+01 -9.17806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48007e+04 -1.51695e+04 -1.26547e+05 3.16533e+04 -9.48932e+04 Temperature Pressure (bar) Constr. rmsd 3.02779e+02 -6.69664e+01 2.03751e-04 DD step 6593999 load imb.: force 24.1% Step Time Lambda 6594000 131880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11552e+03 1.23437e+04 2.91306e+01 4.12585e+01 -9.13698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44309e+04 -1.52587e+04 -1.25530e+05 3.12714e+04 -9.42585e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 -2.35659e+01 2.00695e-04 DD step 6594499 load imb.: force 23.1% Step Time Lambda 6594500 131890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04837e+03 1.20807e+04 4.20464e+01 6.46595e+01 -9.10011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46015e+04 -1.51399e+04 -1.25507e+05 3.16689e+04 -9.38379e+04 Temperature Pressure (bar) Constr. rmsd 3.02929e+02 1.68931e+01 2.04393e-04 DD step 6594999 load imb.: force 21.6% Step Time Lambda 6595000 131900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26583e+03 1.21156e+04 3.66124e+01 7.04519e+01 -9.15590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40325e+04 -1.51775e+04 -1.25281e+05 3.12892e+04 -9.39913e+04 Temperature Pressure (bar) Constr. rmsd 2.99297e+02 -8.40476e+01 1.94305e-04 DD step 6595499 load imb.: force 18.7% Step Time Lambda 6595500 131910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16793e+03 1.21550e+04 4.10763e+01 5.57477e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48977e+04 -1.52752e+04 -1.25970e+05 3.16452e+04 -9.43244e+04 Temperature Pressure (bar) Constr. rmsd 3.02701e+02 2.35063e+01 1.95740e-04 DD step 6595999 load imb.: force 23.8% Step Time Lambda 6596000 131920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19132e+03 1.23124e+04 5.03071e+01 5.39184e+01 -9.05023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53442e+04 -1.52878e+04 -1.25526e+05 3.20887e+04 -9.34375e+04 Temperature Pressure (bar) Constr. rmsd 3.06944e+02 4.90380e+01 2.01285e-04 DD step 6596499 load imb.: force 21.7% Step Time Lambda 6596500 131930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36797e+03 1.22424e+04 3.10295e+01 6.07709e+01 -9.13040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42698e+04 -1.52463e+04 -1.25118e+05 3.15656e+04 -9.35524e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 -8.46184e+01 1.81521e-04 DD step 6596999 load imb.: force 21.9% Step Time Lambda 6597000 131940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04756e+03 1.23609e+04 4.01122e+01 6.15827e+01 -9.12625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52598e+04 -1.53016e+04 -1.26314e+05 3.15600e+04 -9.47538e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 -2.92012e+00 1.84658e-04 DD step 6597499 load imb.: force 18.7% Step Time Lambda 6597500 131950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93756e+03 1.22838e+04 3.36899e+01 6.70190e+01 -9.08601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50601e+04 -1.53454e+04 -1.25944e+05 3.16948e+04 -9.42488e+04 Temperature Pressure (bar) Constr. rmsd 3.03176e+02 1.13321e+02 2.03684e-04 DD step 6597999 load imb.: force 20.3% Step Time Lambda 6598000 131960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95948e+03 1.22308e+04 4.27351e+01 5.58290e+01 -9.08815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50359e+04 -1.52635e+04 -1.25892e+05 3.12228e+04 -9.46692e+04 Temperature Pressure (bar) Constr. rmsd 2.98662e+02 -6.29049e+01 2.00633e-04 DD step 6598499 load imb.: force 22.4% Step Time Lambda 6598500 131970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10839e+03 1.23586e+04 3.20293e+01 5.61603e+01 -9.07998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47925e+04 -1.53863e+04 -1.25423e+05 3.16208e+04 -9.38026e+04 Temperature Pressure (bar) Constr. rmsd 3.02468e+02 -1.51157e+02 2.10301e-04 DD step 6598999 load imb.: force 20.5% Step Time Lambda 6599000 131980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99957e+03 1.23793e+04 3.64546e+01 5.54703e+01 -9.10344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48310e+04 -1.52650e+04 -1.25660e+05 3.15636e+04 -9.40960e+04 Temperature Pressure (bar) Constr. rmsd 3.01921e+02 -4.65142e+01 2.07209e-04 DD step 6599499 load imb.: force 20.3% Step Time Lambda 6599500 131990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68341e+03 1.24023e+04 2.92749e+01 8.30792e+01 -9.13910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48256e+04 -1.52215e+04 -1.26240e+05 3.14901e+04 -9.47499e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 -2.91601e+01 1.95736e-04 DD step 6599999 load imb.: force 21.3% Step Time Lambda 6600000 132000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11552e+03 1.23065e+04 3.28415e+01 4.89620e+01 -9.12809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43608e+04 -1.51843e+04 -1.25322e+05 3.10911e+04 -9.42310e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 -1.54883e+02 1.90912e-04 DD step 6600499 load imb.: force 20.2% Step Time Lambda 6600500 132010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13001e+03 1.23599e+04 3.55361e+01 5.03649e+01 -9.06282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50382e+04 -1.53457e+04 -1.25436e+05 3.10844e+04 -9.43521e+04 Temperature Pressure (bar) Constr. rmsd 2.97337e+02 -5.17210e+00 1.90998e-04 DD step 6600999 load imb.: force 21.5% Step Time Lambda 6601000 132020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15815e+03 1.21902e+04 2.96018e+01 5.77989e+01 -9.18159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45134e+04 -1.52179e+04 -1.26111e+05 3.12327e+04 -9.48787e+04 Temperature Pressure (bar) Constr. rmsd 2.98756e+02 -1.71947e+01 1.96623e-04 DD step 6601499 load imb.: force 24.2% Step Time Lambda 6601500 132030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93685e+03 1.23682e+04 2.82810e+01 6.57361e+01 -9.10413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48829e+04 -1.51521e+04 -1.25677e+05 3.14954e+04 -9.41818e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 1.45599e+01 2.08149e-04 DD step 6601999 load imb.: force 17.7% Step Time Lambda 6602000 132040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02166e+03 1.24739e+04 3.02747e+01 6.14025e+01 -9.13192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47051e+04 -1.53447e+04 -1.25782e+05 3.11136e+04 -9.46682e+04 Temperature Pressure (bar) Constr. rmsd 2.97616e+02 7.08906e+01 2.01637e-04 DD step 6602499 load imb.: force 20.9% Step Time Lambda 6602500 132050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19513e+03 1.24432e+04 3.71800e+01 6.79547e+01 -9.09589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53460e+04 -1.53780e+04 -1.25939e+05 3.12571e+04 -9.46824e+04 Temperature Pressure (bar) Constr. rmsd 2.98989e+02 6.31511e+01 1.98367e-04 DD step 6602999 load imb.: force 23.0% Step Time Lambda 6603000 132060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94539e+03 1.22951e+04 4.34184e+01 4.44104e+01 -9.12491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53817e+04 -1.51562e+04 -1.26459e+05 3.16280e+04 -9.48306e+04 Temperature Pressure (bar) Constr. rmsd 3.02537e+02 2.00705e+01 2.02930e-04 DD step 6603499 load imb.: force 20.3% Step Time Lambda 6603500 132070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14799e+03 1.22043e+04 3.07386e+01 5.52028e+01 -9.09412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46101e+04 -1.53814e+04 -1.25494e+05 3.08123e+04 -9.46821e+04 Temperature Pressure (bar) Constr. rmsd 2.94734e+02 -2.01592e+01 1.74710e-04 DD step 6603999 load imb.: force 21.2% Step Time Lambda 6604000 132080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92642e+03 1.20657e+04 3.75016e+01 4.62577e+01 -9.13322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43678e+04 -1.50686e+04 -1.25693e+05 3.15412e+04 -9.41516e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 -7.05245e+00 1.96261e-04 DD step 6604499 load imb.: force 18.2% Step Time Lambda 6604500 132090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79997e+03 1.24254e+04 3.24637e+01 5.46544e+01 -9.08625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52542e+04 -1.53313e+04 -1.26136e+05 3.06941e+04 -9.54415e+04 Temperature Pressure (bar) Constr. rmsd 2.93604e+02 4.39055e+01 1.86801e-04 DD step 6604999 load imb.: force 22.6% Step Time Lambda 6605000 132100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04760e+03 1.22495e+04 3.34176e+01 6.62613e+01 -9.15956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46042e+04 -1.51898e+04 -1.25993e+05 3.15032e+04 -9.44896e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 -5.40497e+01 1.99020e-04 DD step 6605499 load imb.: force 19.2% Step Time Lambda 6605500 132110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20134e+03 1.21484e+04 3.82258e+01 5.53774e+01 -9.12851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47854e+04 -1.52455e+04 -1.25873e+05 3.12366e+04 -9.46361e+04 Temperature Pressure (bar) Constr. rmsd 2.98793e+02 3.02901e+01 2.01410e-04 DD step 6605999 load imb.: force 21.3% Step Time Lambda 6606000 132120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04879e+03 1.22021e+04 3.88147e+01 5.78300e+01 -9.11096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50642e+04 -1.53182e+04 -1.26144e+05 3.13025e+04 -9.48419e+04 Temperature Pressure (bar) Constr. rmsd 2.99424e+02 -7.95365e+01 1.93762e-04 DD step 6606499 load imb.: force 21.6% Step Time Lambda 6606500 132130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10831e+03 1.22990e+04 2.45248e+01 5.32321e+01 -9.13529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45528e+04 -1.52715e+04 -1.25692e+05 3.12792e+04 -9.44128e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 -1.48131e+01 1.96407e-04 DD step 6606999 load imb.: force 18.7% Step Time Lambda 6607000 132140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14266e+03 1.22048e+04 3.56481e+01 7.50585e+01 -9.12340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44917e+04 -1.52368e+04 -1.25504e+05 3.11788e+04 -9.43255e+04 Temperature Pressure (bar) Constr. rmsd 2.98240e+02 -7.15248e+01 1.95524e-04 DD step 6607499 load imb.: force 24.4% Step Time Lambda 6607500 132150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96687e+03 1.23940e+04 4.49905e+01 5.97321e+01 -9.12191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55789e+04 -1.52876e+04 -1.26620e+05 3.14570e+04 -9.51630e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 4.69771e+01 2.07885e-04 DD step 6607999 load imb.: force 19.3% Step Time Lambda 6608000 132160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01741e+03 1.21803e+04 2.49146e+01 5.92391e+01 -9.11147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48860e+04 -1.51909e+04 -1.25910e+05 3.12982e+04 -9.46116e+04 Temperature Pressure (bar) Constr. rmsd 2.99382e+02 6.14111e+00 1.94832e-04 DD step 6608499 load imb.: force 19.9% Step Time Lambda 6608500 132170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08974e+03 1.23283e+04 3.38408e+01 5.83190e+01 -9.09201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49629e+04 -1.52161e+04 -1.25589e+05 3.15443e+04 -9.40445e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 9.27524e+01 1.88550e-04 DD step 6608999 load imb.: force 21.4% Step Time Lambda 6609000 132180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15086e+03 1.22188e+04 3.15643e+01 4.23645e+01 -9.15663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40757e+04 -1.52917e+04 -1.25490e+05 3.13614e+04 -9.41286e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 3.80695e+01 1.99644e-04 DD step 6609499 load imb.: force 17.7% Step Time Lambda 6609500 132190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12587e+03 1.23405e+04 3.52416e+01 3.42939e+01 -9.13090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47687e+04 -1.52699e+04 -1.25812e+05 3.16707e+04 -9.41409e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 -7.74633e+01 1.87745e-04 DD step 6609999 load imb.: force 19.7% Step Time Lambda 6610000 132200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03817e+03 1.23558e+04 3.94636e+01 3.90480e+01 -9.11639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52056e+04 -1.52113e+04 -1.26108e+05 3.13380e+04 -9.47703e+04 Temperature Pressure (bar) Constr. rmsd 2.99764e+02 6.38467e+01 1.93169e-04 DD step 6610499 load imb.: force 19.3% Step Time Lambda 6610500 132210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88525e+03 1.23613e+04 3.59905e+01 7.64842e+01 -9.11332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46049e+04 -1.51466e+04 -1.25526e+05 3.17814e+04 -9.37441e+04 Temperature Pressure (bar) Constr. rmsd 3.04005e+02 6.63114e+01 2.05377e-04 DD step 6610999 load imb.: force 23.5% Step Time Lambda 6611000 132220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99919e+03 1.23340e+04 3.82943e+01 6.48253e+01 -9.14325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42421e+04 -1.53033e+04 -1.25542e+05 3.12277e+04 -9.43140e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 -4.48108e+01 1.90685e-04 DD step 6611499 load imb.: force 26.3% Step Time Lambda 6611500 132230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84394e+03 1.23231e+04 3.57601e+01 5.99674e+01 -9.09108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53894e+04 -1.51632e+04 -1.26201e+05 3.17658e+04 -9.44348e+04 Temperature Pressure (bar) Constr. rmsd 3.03855e+02 4.29203e+01 1.96233e-04 DD step 6611999 load imb.: force 20.0% Step Time Lambda 6612000 132240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05778e+03 1.22453e+04 4.09314e+01 4.17740e+01 -9.13099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51425e+04 -1.52553e+04 -1.26322e+05 3.18071e+04 -9.45148e+04 Temperature Pressure (bar) Constr. rmsd 3.04250e+02 3.12527e+01 1.86560e-04 DD step 6612499 load imb.: force 20.5% Step Time Lambda 6612500 132250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99251e+03 1.22299e+04 4.25923e+01 6.83136e+01 -9.13082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45573e+04 -1.51316e+04 -1.25664e+05 3.14443e+04 -9.42195e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 -6.51681e+00 1.85509e-04 DD step 6612999 load imb.: force 21.0% Step Time Lambda 6613000 132260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04009e+03 1.21424e+04 3.28732e+01 4.24218e+01 -9.09783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49243e+04 -1.52303e+04 -1.25875e+05 3.11048e+04 -9.47704e+04 Temperature Pressure (bar) Constr. rmsd 2.97532e+02 4.32059e+01 1.97626e-04 DD step 6613499 load imb.: force 21.7% Step Time Lambda 6613500 132270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96978e+03 1.24266e+04 4.73019e+01 6.88424e+01 -9.11799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54382e+04 -1.53599e+04 -1.26466e+05 3.13564e+04 -9.51091e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 6.80733e+01 1.94762e-04 DD step 6613999 load imb.: force 23.9% Step Time Lambda 6614000 132280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00212e+03 1.24972e+04 2.88369e+01 6.43436e+01 -9.08903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50108e+04 -1.51648e+04 -1.25473e+05 3.11652e+04 -9.43082e+04 Temperature Pressure (bar) Constr. rmsd 2.98111e+02 5.63043e+00 1.96655e-04 DD step 6614499 load imb.: force 22.6% Step Time Lambda 6614500 132290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11531e+03 1.21674e+04 3.51661e+01 5.86200e+01 -9.05087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54077e+04 -1.52968e+04 -1.25837e+05 3.17196e+04 -9.41172e+04 Temperature Pressure (bar) Constr. rmsd 3.03413e+02 -1.78875e+01 2.03187e-04 DD step 6614999 load imb.: force 19.7% Step Time Lambda 6615000 132300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10514e+03 1.21100e+04 3.31627e+01 5.60483e+01 -9.16602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43181e+04 -1.52541e+04 -1.25928e+05 3.07388e+04 -9.51893e+04 Temperature Pressure (bar) Constr. rmsd 2.94032e+02 -7.81778e+01 2.01345e-04 DD step 6615499 load imb.: force 20.7% Step Time Lambda 6615500 132310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00134e+03 1.25661e+04 3.19744e+01 6.70794e+01 -9.06658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57157e+04 -1.53401e+04 -1.26055e+05 3.12865e+04 -9.47686e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 -4.61315e+01 1.95475e-04 DD step 6615999 load imb.: force 20.4% Step Time Lambda 6616000 132320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01149e+03 1.24021e+04 2.41999e+01 8.45858e+01 -9.14960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52205e+04 -1.53020e+04 -1.26496e+05 3.08141e+04 -9.56820e+04 Temperature Pressure (bar) Constr. rmsd 2.94752e+02 -4.61268e+01 1.91966e-04 DD step 6616499 load imb.: force 21.3% Step Time Lambda 6616500 132330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25934e+03 1.20546e+04 3.42237e+01 3.38212e+01 -9.13592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46131e+04 -1.52806e+04 -1.25871e+05 3.11814e+04 -9.46895e+04 Temperature Pressure (bar) Constr. rmsd 2.98266e+02 -3.54355e+01 1.94319e-04 DD step 6616999 load imb.: force 21.3% Step Time Lambda 6617000 132340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05614e+03 1.23129e+04 3.02117e+01 4.91692e+01 -9.11248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51474e+04 -1.52892e+04 -1.26113e+05 3.14559e+04 -9.46571e+04 Temperature Pressure (bar) Constr. rmsd 3.00891e+02 -5.81304e+01 1.99883e-04 DD step 6617499 load imb.: force 22.8% Step Time Lambda 6617500 132350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90003e+03 1.23863e+04 1.86648e+01 5.52058e+01 -9.09266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44613e+04 -1.52092e+04 -1.25237e+05 3.16343e+04 -9.36027e+04 Temperature Pressure (bar) Constr. rmsd 3.02597e+02 -5.36577e+01 2.01079e-04 DD step 6617999 load imb.: force 18.2% Step Time Lambda 6618000 132360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10993e+03 1.21266e+04 3.16189e+01 6.81582e+01 -9.12311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49789e+04 -1.52651e+04 -1.26139e+05 3.09933e+04 -9.51455e+04 Temperature Pressure (bar) Constr. rmsd 2.96466e+02 4.37048e+01 1.97603e-04 DD step 6618499 load imb.: force 21.2% Step Time Lambda 6618500 132370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15409e+03 1.22135e+04 3.65108e+01 8.26374e+01 -9.18460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52919e+04 -1.53068e+04 -1.26958e+05 3.08460e+04 -9.61120e+04 Temperature Pressure (bar) Constr. rmsd 2.95057e+02 -6.70777e+01 2.01253e-04 DD step 6618999 load imb.: force 19.4% Step Time Lambda 6619000 132380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11195e+03 1.22731e+04 4.31415e+01 6.17751e+01 -9.11197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49942e+04 -1.53717e+04 -1.25996e+05 3.16170e+04 -9.43787e+04 Temperature Pressure (bar) Constr. rmsd 3.02432e+02 7.79705e+01 2.03795e-04 DD step 6619499 load imb.: force 18.3% Step Time Lambda 6619500 132390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07678e+03 1.25355e+04 1.67628e+01 9.12310e+01 -9.08726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50088e+04 -1.52785e+04 -1.25440e+05 3.13358e+04 -9.41037e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 2.29519e+01 1.87069e-04 DD step 6619999 load imb.: force 21.5% Step Time Lambda 6620000 132400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98649e+03 1.26080e+04 3.07993e+01 7.12152e+01 -9.13838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42660e+04 -1.53609e+04 -1.25314e+05 3.11558e+04 -9.41584e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 -6.54624e+01 1.95389e-04 DD step 6620499 load imb.: force 22.9% Step Time Lambda 6620500 132410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96137e+03 1.22644e+04 4.12471e+01 6.59788e+01 -9.07597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50224e+04 -1.52601e+04 -1.25709e+05 3.10779e+04 -9.46313e+04 Temperature Pressure (bar) Constr. rmsd 2.97276e+02 6.79126e+00 1.91988e-04 DD step 6620999 load imb.: force 22.9% Step Time Lambda 6621000 132420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23217e+03 1.25118e+04 3.36168e+01 5.37896e+01 -9.13659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46957e+04 -1.54406e+04 -1.25671e+05 3.12753e+04 -9.43955e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -2.47096e+01 1.93174e-04 DD step 6621499 load imb.: force 20.1% Step Time Lambda 6621500 132430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00021e+03 1.24493e+04 5.30888e+01 5.32788e+01 -9.12325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52356e+04 -1.53978e+04 -1.26310e+05 3.15467e+04 -9.47633e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 5.27242e+01 2.04286e-04 DD step 6621999 load imb.: force 23.9% Step Time Lambda 6622000 132440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15892e+03 1.21826e+04 3.24516e+01 7.68088e+01 -9.11164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48945e+04 -1.52855e+04 -1.25846e+05 3.16292e+04 -9.42165e+04 Temperature Pressure (bar) Constr. rmsd 3.02548e+02 5.61918e-01 1.97070e-04 DD step 6622499 load imb.: force 24.2% Step Time Lambda 6622500 132450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06285e+03 1.22902e+04 3.62801e+01 6.20312e+01 -9.09054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48669e+04 -1.52527e+04 -1.25574e+05 3.14996e+04 -9.40740e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 -2.98651e+01 1.88160e-04 DD step 6622999 load imb.: force 17.0% Step Time Lambda 6623000 132460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89024e+03 1.22966e+04 3.98930e+01 6.53366e+01 -9.11335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41416e+04 -1.51684e+04 -1.25152e+05 3.11336e+04 -9.40179e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 -4.68725e+01 1.95924e-04 DD step 6623499 load imb.: force 21.4% Step Time Lambda 6623500 132470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18557e+03 1.22269e+04 4.96414e+01 6.15510e+01 -9.13822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45039e+04 -1.52429e+04 -1.25605e+05 3.12128e+04 -9.43926e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 1.22927e+01 1.90165e-04 DD step 6623999 load imb.: force 20.3% Step Time Lambda 6624000 132480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14096e+03 1.23210e+04 3.98878e+01 4.31155e+01 -9.10947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47587e+04 -1.53197e+04 -1.25628e+05 3.12864e+04 -9.43417e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 -8.19949e+01 1.97423e-04 DD step 6624499 load imb.: force 23.7% Step Time Lambda 6624500 132490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06420e+03 1.22245e+04 4.09419e+01 6.00069e+01 -9.12067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49377e+04 -1.51141e+04 -1.25869e+05 3.14766e+04 -9.43922e+04 Temperature Pressure (bar) Constr. rmsd 3.01089e+02 3.63832e+01 2.07652e-04 DD step 6624999 load imb.: force 19.5% Step Time Lambda 6625000 132500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00578e+03 1.24392e+04 4.24840e+01 5.67865e+01 -9.05183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48457e+04 -1.53388e+04 -1.25159e+05 3.17726e+04 -9.33860e+04 Temperature Pressure (bar) Constr. rmsd 3.03920e+02 -4.86270e+01 1.99231e-04 DD step 6625499 load imb.: force 20.7% Step Time Lambda 6625500 132510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01375e+03 1.24184e+04 2.79744e+01 4.96067e+01 -9.04654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49705e+04 -1.53669e+04 -1.25293e+05 3.11376e+04 -9.41555e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 1.80860e+01 1.87134e-04 DD step 6625999 load imb.: force 24.6% Step Time Lambda 6626000 132520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88432e+03 1.22150e+04 3.96290e+01 6.20611e+01 -9.08784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45966e+04 -1.51400e+04 -1.25414e+05 3.15560e+04 -9.38579e+04 Temperature Pressure (bar) Constr. rmsd 3.01848e+02 -2.26734e+01 1.90260e-04 DD step 6626499 load imb.: force 20.4% Step Time Lambda 6626500 132530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01063e+03 1.22443e+04 2.17906e+01 8.26647e+01 -9.07292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48317e+04 -1.52066e+04 -1.25408e+05 3.15434e+04 -9.38646e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 3.96445e+01 1.96802e-04 DD step 6626999 load imb.: force 22.7% Step Time Lambda 6627000 132540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95703e+03 1.24432e+04 3.69497e+01 5.80812e+01 -9.12295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50910e+04 -1.52897e+04 -1.26115e+05 3.13254e+04 -9.47897e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 1.46284e+02 1.99146e-04 DD step 6627499 load imb.: force 18.4% Step Time Lambda 6627500 132550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15073e+03 1.20711e+04 3.23672e+01 5.80950e+01 -9.06211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43991e+04 -1.51721e+04 -1.24880e+05 3.10810e+04 -9.37990e+04 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 6.90593e+01 2.01156e-04 DD step 6627999 load imb.: force 19.4% Step Time Lambda 6628000 132560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16324e+03 1.23125e+04 4.11953e+01 5.85698e+01 -9.09235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49729e+04 -1.53470e+04 -1.25668e+05 3.16459e+04 -9.40220e+04 Temperature Pressure (bar) Constr. rmsd 3.02709e+02 1.60158e+01 2.14369e-04 DD step 6628499 load imb.: force 23.9% Step Time Lambda 6628500 132570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98555e+03 1.23124e+04 2.90626e+01 5.48412e+01 -9.10319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47519e+04 -1.51465e+04 -1.25548e+05 3.15388e+04 -9.40095e+04 Temperature Pressure (bar) Constr. rmsd 3.01684e+02 1.68845e+01 2.02547e-04 DD step 6628999 load imb.: force 20.6% Step Time Lambda 6629000 132580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96033e+03 1.21638e+04 4.51340e+01 5.95653e+01 -9.07738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48826e+04 -1.51832e+04 -1.25611e+05 3.11160e+04 -9.44948e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 -7.85333e-01 1.89180e-04 DD step 6629499 load imb.: force 19.9% Step Time Lambda 6629500 132590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09303e+03 1.22151e+04 3.27296e+01 6.08185e+01 -9.12605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51967e+04 -1.52688e+04 -1.26324e+05 3.14888e+04 -9.48355e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 -6.67938e+01 1.92695e-04 DD step 6629999 load imb.: force 21.7% Step Time Lambda 6630000 132600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92954e+03 1.22730e+04 4.10120e+01 6.44292e+01 -9.05042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47451e+04 -1.52915e+04 -1.25233e+05 3.09656e+04 -9.42671e+04 Temperature Pressure (bar) Constr. rmsd 2.96201e+02 6.75506e+00 2.03770e-04 DD step 6630499 load imb.: force 22.8% Step Time Lambda 6630500 132610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21008e+03 1.21210e+04 2.89660e+01 6.30717e+01 -9.08580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47584e+04 -1.52102e+04 -1.25403e+05 3.14640e+04 -9.39395e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 2.88200e+01 1.97617e-04 DD step 6630999 load imb.: force 19.3% Step Time Lambda 6631000 132620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04805e+03 1.23322e+04 3.45419e+01 6.11616e+01 -9.16148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53318e+04 -1.53631e+04 -1.26834e+05 3.14045e+04 -9.54292e+04 Temperature Pressure (bar) Constr. rmsd 3.00400e+02 1.95153e+01 1.94013e-04 DD step 6631499 load imb.: force 19.6% Step Time Lambda 6631500 132630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01059e+03 1.22315e+04 2.93069e+01 5.44766e+01 -9.07755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55299e+04 -1.52793e+04 -1.26259e+05 3.08587e+04 -9.54001e+04 Temperature Pressure (bar) Constr. rmsd 2.95179e+02 -3.03870e+01 1.88295e-04 DD step 6631999 load imb.: force 23.4% Step Time Lambda 6632000 132640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02340e+03 1.21244e+04 3.04976e+01 6.95502e+01 -9.08910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45988e+04 -1.51506e+04 -1.25392e+05 3.15434e+04 -9.38491e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 2.62469e+01 1.92397e-04 DD step 6632499 load imb.: force 20.9% Step Time Lambda 6632500 132650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01679e+03 1.22938e+04 2.15815e+01 6.98060e+01 -9.07202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47722e+04 -1.51571e+04 -1.25247e+05 3.14034e+04 -9.38441e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 1.33633e+02 1.89242e-04 DD step 6632999 load imb.: force 24.5% Step Time Lambda 6633000 132660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19050e+03 1.22567e+04 2.23968e+01 5.03374e+01 -9.14223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47950e+04 -1.52137e+04 -1.25911e+05 3.17615e+04 -9.41496e+04 Temperature Pressure (bar) Constr. rmsd 3.03814e+02 1.12736e+01 2.05396e-04 DD step 6633499 load imb.: force 20.7% Step Time Lambda 6633500 132670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14739e+03 1.22802e+04 2.05887e+01 7.44749e+01 -9.14129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43297e+04 -1.53459e+04 -1.25566e+05 3.09010e+04 -9.46649e+04 Temperature Pressure (bar) Constr. rmsd 2.95583e+02 2.73615e+01 1.89175e-04 DD step 6633999 load imb.: force 19.8% Step Time Lambda 6634000 132680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13377e+03 1.22303e+04 3.69988e+01 6.04511e+01 -9.18344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43132e+04 -1.52862e+04 -1.25972e+05 3.12185e+04 -9.47538e+04 Temperature Pressure (bar) Constr. rmsd 2.98620e+02 -2.83810e+01 1.88073e-04 DD step 6634499 load imb.: force 21.1% Step Time Lambda 6634500 132690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98068e+03 1.21967e+04 2.36220e+01 7.16252e+01 -9.11161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50069e+04 -1.52327e+04 -1.26083e+05 3.13837e+04 -9.46994e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 4.33439e+01 1.95691e-04 DD step 6634999 load imb.: force 17.9% Step Time Lambda 6635000 132700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04301e+03 1.22646e+04 2.38180e+01 6.33417e+01 -9.13344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46834e+04 -1.51740e+04 -1.25797e+05 3.17977e+04 -9.39993e+04 Temperature Pressure (bar) Constr. rmsd 3.04161e+02 -6.87849e+01 1.93295e-04 DD step 6635499 load imb.: force 20.4% Step Time Lambda 6635500 132710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94969e+03 1.23224e+04 3.90620e+01 5.11395e+01 -9.07327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47958e+04 -1.51772e+04 -1.25343e+05 3.16398e+04 -9.37035e+04 Temperature Pressure (bar) Constr. rmsd 3.02650e+02 -8.54612e+01 2.05514e-04 DD step 6635999 load imb.: force 22.9% Step Time Lambda 6636000 132720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02700e+03 1.23649e+04 2.93975e+01 5.32007e+01 -9.14068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46867e+04 -1.52308e+04 -1.25850e+05 3.17920e+04 -9.40578e+04 Temperature Pressure (bar) Constr. rmsd 3.04106e+02 1.04197e+01 1.93614e-04 DD step 6636499 load imb.: force 28.1% Step Time Lambda 6636500 132730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07244e+03 1.22591e+04 4.43115e+01 6.58763e+01 -9.13136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50794e+04 -1.52345e+04 -1.26186e+05 3.13602e+04 -9.48256e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 3.44681e+01 2.13451e-04 DD step 6636999 load imb.: force 22.4% Step Time Lambda 6637000 132740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94821e+03 1.22618e+04 3.48136e+01 6.10470e+01 -9.11302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44119e+04 -1.51796e+04 -1.25416e+05 3.15863e+04 -9.38295e+04 Temperature Pressure (bar) Constr. rmsd 3.02139e+02 3.67980e-01 1.92215e-04 DD step 6637499 load imb.: force 20.2% Step Time Lambda 6637500 132750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07180e+03 1.21736e+04 3.05798e+01 5.01057e+01 -9.06429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49272e+04 -1.52668e+04 -1.25511e+05 3.07769e+04 -9.47338e+04 Temperature Pressure (bar) Constr. rmsd 2.94396e+02 1.06125e+02 1.98678e-04 DD step 6637999 load imb.: force 19.7% Step Time Lambda 6638000 132760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10053e+03 1.21161e+04 2.40984e+01 6.05001e+01 -9.13397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44669e+04 -1.53468e+04 -1.25852e+05 3.16357e+04 -9.42166e+04 Temperature Pressure (bar) Constr. rmsd 3.02611e+02 -5.51405e+00 1.91607e-04 DD step 6638499 load imb.: force 25.2% Step Time Lambda 6638500 132770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02805e+03 1.24358e+04 3.03257e+01 7.54515e+01 -9.11483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46958e+04 -1.54400e+04 -1.25714e+05 3.17451e+04 -9.39693e+04 Temperature Pressure (bar) Constr. rmsd 3.03657e+02 -4.65349e+01 2.01792e-04 DD step 6638999 load imb.: force 25.7% Step Time Lambda 6639000 132780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12982e+03 1.22064e+04 2.29998e+01 5.73188e+01 -9.10428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53060e+04 -1.53318e+04 -1.26264e+05 3.11579e+04 -9.51061e+04 Temperature Pressure (bar) Constr. rmsd 2.98041e+02 2.92933e+01 1.89948e-04 DD step 6639499 load imb.: force 23.7% Step Time Lambda 6639500 132790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83861e+03 1.21388e+04 3.30061e+01 5.69177e+01 -9.13709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47750e+04 -1.50284e+04 -1.26107e+05 3.11579e+04 -9.49490e+04 Temperature Pressure (bar) Constr. rmsd 2.98041e+02 4.10107e+01 1.95926e-04 DD step 6639999 load imb.: force 24.3% Step Time Lambda 6640000 132800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13449e+03 1.23540e+04 5.43382e+01 5.87000e+01 -9.07278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49650e+04 -1.53559e+04 -1.25447e+05 3.14318e+04 -9.40154e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 -3.24565e+01 1.86553e-04 DD step 6640499 load imb.: force 24.1% Step Time Lambda 6640500 132810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07186e+03 1.23508e+04 4.32150e+01 7.50695e+01 -9.08970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52080e+04 -1.53096e+04 -1.25874e+05 3.08130e+04 -9.50605e+04 Temperature Pressure (bar) Constr. rmsd 2.94742e+02 8.85292e+01 1.92253e-04 DD step 6640999 load imb.: force 21.7% Step Time Lambda 6641000 132820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09833e+03 1.22805e+04 2.29733e+01 6.86277e+01 -9.03337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52810e+04 -1.53995e+04 -1.25544e+05 3.09087e+04 -9.46350e+04 Temperature Pressure (bar) Constr. rmsd 2.95657e+02 4.94698e+01 1.90612e-04 DD step 6641499 load imb.: force 18.3% Step Time Lambda 6641500 132830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18334e+03 1.23382e+04 2.66647e+01 5.91907e+01 -9.09671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55541e+04 -1.54042e+04 -1.26318e+05 3.11030e+04 -9.52150e+04 Temperature Pressure (bar) Constr. rmsd 2.97515e+02 -2.65196e+01 1.91464e-04 DD step 6641999 load imb.: force 21.8% Step Time Lambda 6642000 132840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99407e+03 1.21616e+04 3.39876e+01 5.58999e+01 -9.04338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49287e+04 -1.52988e+04 -1.25416e+05 3.17794e+04 -9.36363e+04 Temperature Pressure (bar) Constr. rmsd 3.03985e+02 1.05070e+02 1.99705e-04 DD step 6642499 load imb.: force 18.5% Step Time Lambda 6642500 132850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13468e+03 1.21005e+04 1.69989e+01 5.63642e+01 -9.07273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48869e+04 -1.52745e+04 -1.25580e+05 3.14516e+04 -9.41285e+04 Temperature Pressure (bar) Constr. rmsd 3.00850e+02 1.35166e+02 1.98413e-04 DD step 6642999 load imb.: force 24.5% Step Time Lambda 6643000 132860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02270e+03 1.22198e+04 2.52276e+01 8.22930e+01 -9.13939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45917e+04 -1.52191e+04 -1.25855e+05 3.12620e+04 -9.45926e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 -4.79617e+01 1.93556e-04 DD step 6643499 load imb.: force 18.3% Step Time Lambda 6643500 132870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97190e+03 1.20998e+04 4.04209e+01 4.28111e+01 -9.12905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43472e+04 -1.51147e+04 -1.25597e+05 3.15944e+04 -9.40031e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 -2.22457e+01 1.91229e-04 DD step 6643999 load imb.: force 21.0% Step Time Lambda 6644000 132880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95927e+03 1.22078e+04 2.47289e+01 5.39505e+01 -9.12360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46981e+04 -1.52170e+04 -1.25905e+05 3.11635e+04 -9.47419e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 -7.59372e+00 2.05282e-04 DD step 6644499 load imb.: force 22.2% Step Time Lambda 6644500 132890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81300e+03 1.24463e+04 2.07727e+01 7.55945e+01 -9.13045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48306e+04 -1.52931e+04 -1.26073e+05 3.13545e+04 -9.47181e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 1.53284e+01 1.99127e-04 DD step 6644999 load imb.: force 17.7% Step Time Lambda 6645000 132900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25805e+03 1.23664e+04 3.01997e+01 4.01081e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54721e+04 -1.53329e+04 -1.26378e+05 3.14685e+04 -9.49090e+04 Temperature Pressure (bar) Constr. rmsd 3.01011e+02 -4.84818e+01 2.06884e-04 DD step 6645499 load imb.: force 20.8% Step Time Lambda 6645500 132910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07699e+03 1.22882e+04 2.37079e+01 7.64343e+01 -9.16340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48164e+04 -1.51500e+04 -1.26135e+05 3.12889e+04 -9.48461e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 -2.02376e+01 1.87575e-04 DD step 6645999 load imb.: force 24.6% Step Time Lambda 6646000 132920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89022e+03 1.26926e+04 2.18637e+01 7.83445e+01 -9.13389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47461e+04 -1.52711e+04 -1.25673e+05 3.15646e+04 -9.41084e+04 Temperature Pressure (bar) Constr. rmsd 3.01931e+02 -3.33894e+01 1.90897e-04 DD step 6646499 load imb.: force 19.3% Step Time Lambda 6646500 132930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99799e+03 1.21777e+04 3.02897e+01 4.53330e+01 -9.12057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47645e+04 -1.53145e+04 -1.26033e+05 3.14508e+04 -9.45825e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 3.80755e+01 2.00613e-04 DD step 6646999 load imb.: force 23.4% Step Time Lambda 6647000 132940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96727e+03 1.20452e+04 3.32477e+01 5.16748e+01 -9.14599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46396e+04 -1.51809e+04 -1.26183e+05 3.19345e+04 -9.42485e+04 Temperature Pressure (bar) Constr. rmsd 3.05469e+02 4.25741e+01 1.96737e-04 DD step 6647499 load imb.: force 18.7% Step Time Lambda 6647500 132950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96882e+03 1.24295e+04 2.64157e+01 7.57766e+01 -9.12770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51881e+04 -1.53331e+04 -1.26298e+05 3.10778e+04 -9.52200e+04 Temperature Pressure (bar) Constr. rmsd 2.97274e+02 6.22066e+01 2.01368e-04 DD step 6647999 load imb.: force 22.8% Step Time Lambda 6648000 132960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11027e+03 1.21948e+04 2.72178e+01 7.51624e+01 -9.08731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47396e+04 -1.52170e+04 -1.25422e+05 3.15206e+04 -9.39016e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 -6.37738e+01 2.09325e-04 DD step 6648499 load imb.: force 18.7% Step Time Lambda 6648500 132970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07651e+03 1.21375e+04 2.64422e+01 8.32405e+01 -9.06575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48935e+04 -1.52596e+04 -1.25487e+05 3.12321e+04 -9.42549e+04 Temperature Pressure (bar) Constr. rmsd 2.98750e+02 -7.96108e+01 2.06344e-04 DD step 6648999 load imb.: force 20.2% Step Time Lambda 6649000 132980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03341e+03 1.23440e+04 4.33278e+01 4.74322e+01 -9.11610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56196e+04 -1.53560e+04 -1.26668e+05 3.08263e+04 -9.58422e+04 Temperature Pressure (bar) Constr. rmsd 2.94868e+02 -1.78736e+01 1.93886e-04 DD step 6649499 load imb.: force 19.0% Step Time Lambda 6649500 132990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04699e+03 1.22591e+04 2.73093e+01 5.54348e+01 -9.12605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46571e+04 -1.51468e+04 -1.25676e+05 3.17456e+04 -9.39300e+04 Temperature Pressure (bar) Constr. rmsd 3.03662e+02 -6.82324e+01 2.01213e-04 DD step 6649999 load imb.: force 22.2% Step Time Lambda 6650000 133000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13212e+03 1.23721e+04 2.89498e+01 6.19576e+01 -9.13389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45675e+04 -1.52545e+04 -1.25566e+05 3.12542e+04 -9.43116e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 -1.21688e+02 1.95177e-04 DD step 6650499 load imb.: force 20.3% Step Time Lambda 6650500 133010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89831e+03 1.22526e+04 4.45751e+01 6.32099e+01 -9.09719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45408e+04 -1.51100e+04 -1.25364e+05 3.11577e+04 -9.42062e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 -6.29433e+01 1.92309e-04 DD step 6650999 load imb.: force 18.3% Step Time Lambda 6651000 133020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99692e+03 1.21890e+04 1.65490e+01 4.97778e+01 -9.05698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44720e+04 -1.51888e+04 -1.24978e+05 3.12422e+04 -9.37361e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 -7.20677e+01 1.89289e-04 DD step 6651499 load imb.: force 24.6% Step Time Lambda 6651500 133030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14636e+03 1.20896e+04 3.08352e+01 4.85882e+01 -9.15787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40503e+04 -1.51336e+04 -1.25447e+05 3.10842e+04 -9.43629e+04 Temperature Pressure (bar) Constr. rmsd 2.97336e+02 -3.45442e+01 1.88005e-04 DD step 6651999 load imb.: force 18.0% Step Time Lambda 6652000 133040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07057e+03 1.23686e+04 2.57769e+01 4.98217e+01 -9.07371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50785e+04 -1.52454e+04 -1.25546e+05 3.18567e+04 -9.36895e+04 Temperature Pressure (bar) Constr. rmsd 3.04725e+02 -2.89128e+01 2.05321e-04 DD step 6652499 load imb.: force 26.0% Step Time Lambda 6652500 133050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94627e+03 1.22202e+04 3.45864e+01 7.35637e+01 -9.14040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42261e+04 -1.52839e+04 -1.25639e+05 3.15654e+04 -9.40739e+04 Temperature Pressure (bar) Constr. rmsd 3.01939e+02 -1.65244e+01 1.92041e-04 DD step 6652999 load imb.: force 23.4% Step Time Lambda 6653000 133060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92017e+03 1.21969e+04 2.42071e+01 5.68194e+01 -9.15140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42129e+04 -1.51646e+04 -1.25693e+05 3.12954e+04 -9.43980e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 -3.80405e+01 1.92655e-04 DD step 6653499 load imb.: force 19.0% Step Time Lambda 6653500 133070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12983e+03 1.21363e+04 3.76801e+01 5.52958e+01 -9.12168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41954e+04 -1.50989e+04 -1.25152e+05 3.11681e+04 -9.39840e+04 Temperature Pressure (bar) Constr. rmsd 2.98138e+02 -8.18099e+00 1.86267e-04 DD step 6653999 load imb.: force 21.7% Step Time Lambda 6654000 133080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04902e+03 1.22831e+04 3.23393e+01 6.68259e+01 -9.15129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47038e+04 -1.51346e+04 -1.25920e+05 3.15015e+04 -9.44184e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 -3.29336e+01 1.89850e-04 DD step 6654499 load imb.: force 23.4% Step Time Lambda 6654500 133090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08662e+03 1.22781e+04 3.40378e+01 7.62427e+01 -9.08520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45634e+04 -1.52185e+04 -1.25159e+05 3.14768e+04 -9.36820e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 3.62809e+01 1.96188e-04 DD step 6654999 load imb.: force 21.7% Step Time Lambda 6655000 133100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91579e+03 1.24357e+04 2.83723e+01 5.04398e+01 -9.08662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54758e+04 -1.53492e+04 -1.26261e+05 3.14961e+04 -9.47648e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 6.73337e+01 2.02581e-04 DD step 6655499 load imb.: force 22.9% Step Time Lambda 6655500 133110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09060e+03 1.21692e+04 1.83891e+01 5.61974e+01 -9.14533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51169e+04 -1.51438e+04 -1.26380e+05 3.11025e+04 -9.52772e+04 Temperature Pressure (bar) Constr. rmsd 2.97511e+02 -4.65807e+01 1.95156e-04 DD step 6655999 load imb.: force 17.4% Step Time Lambda 6656000 133120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19288e+03 1.21630e+04 2.72178e+01 6.15355e+01 -9.12149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50364e+04 -1.52007e+04 -1.26007e+05 3.15629e+04 -9.44445e+04 Temperature Pressure (bar) Constr. rmsd 3.01914e+02 -3.97596e+01 2.09844e-04 DD step 6656499 load imb.: force 20.7% Step Time Lambda 6656500 133130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12314e+03 1.24456e+04 3.68931e+01 6.18296e+01 -9.12588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50497e+04 -1.53437e+04 -1.25985e+05 3.13139e+04 -9.46709e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 -6.65683e+01 2.02902e-04 DD step 6656999 load imb.: force 24.9% Step Time Lambda 6657000 133140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06331e+03 1.22070e+04 2.26067e+01 5.27823e+01 -9.12437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45145e+04 -1.52393e+04 -1.25652e+05 3.10543e+04 -9.45976e+04 Temperature Pressure (bar) Constr. rmsd 2.97049e+02 -2.37790e+01 2.07944e-04 DD step 6657499 load imb.: force 19.1% Step Time Lambda 6657500 133150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12190e+03 1.21727e+04 3.42598e+01 5.33439e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49420e+04 -1.53214e+04 -1.26038e+05 3.10658e+04 -9.49724e+04 Temperature Pressure (bar) Constr. rmsd 2.97159e+02 -3.66283e+00 2.01014e-04 DD step 6657999 load imb.: force 20.7% Step Time Lambda 6658000 133160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98966e+03 1.23957e+04 3.50081e+01 4.98506e+01 -9.13265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47858e+04 -1.53676e+04 -1.26010e+05 3.14689e+04 -9.45408e+04 Temperature Pressure (bar) Constr. rmsd 3.01016e+02 8.00358e+01 1.93424e-04 DD step 6658499 load imb.: force 21.6% Step Time Lambda 6658500 133170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19950e+03 1.23251e+04 2.42719e+01 5.62391e+01 -9.11727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47825e+04 -1.54011e+04 -1.25751e+05 3.15146e+04 -9.42366e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 1.39687e+01 1.93134e-04 DD step 6658999 load imb.: force 22.5% Step Time Lambda 6659000 133180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00383e+03 1.21894e+04 4.03080e+01 7.84388e+01 -9.12287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45360e+04 -1.51259e+04 -1.25579e+05 3.14945e+04 -9.40842e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 3.79657e+01 1.93130e-04 DD step 6659499 load imb.: force 18.9% Step Time Lambda 6659500 133190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02564e+03 1.24147e+04 2.27665e+01 6.26240e+01 -9.07826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52772e+04 -1.53466e+04 -1.25881e+05 3.15363e+04 -9.43444e+04 Temperature Pressure (bar) Constr. rmsd 3.01660e+02 1.26219e+02 1.94884e-04 DD step 6659999 load imb.: force 19.0% Step Time Lambda 6660000 133200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11412e+03 1.23542e+04 2.44445e+01 6.53081e+01 -9.10795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55784e+04 -1.53612e+04 -1.26461e+05 3.13736e+04 -9.50875e+04 Temperature Pressure (bar) Constr. rmsd 3.00103e+02 -6.43777e+01 1.91117e-04 DD step 6660499 load imb.: force 23.9% Step Time Lambda 6660500 133210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98015e+03 1.22187e+04 2.45403e+01 5.09660e+01 -9.08509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50318e+04 -1.51899e+04 -1.25798e+05 3.14058e+04 -9.43924e+04 Temperature Pressure (bar) Constr. rmsd 3.00412e+02 -2.30114e+01 1.87890e-04 DD step 6660999 load imb.: force 25.3% Step Time Lambda 6661000 133220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07023e+03 1.24819e+04 3.04719e+01 4.33645e+01 -9.09829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54168e+04 -1.52784e+04 -1.26052e+05 3.18195e+04 -9.42326e+04 Temperature Pressure (bar) Constr. rmsd 3.04369e+02 -4.23377e+01 1.92895e-04 DD step 6661499 load imb.: force 22.1% Step Time Lambda 6661500 133230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02197e+03 1.22562e+04 2.29495e+01 4.72157e+01 -9.12559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43180e+04 -1.52312e+04 -1.25457e+05 3.12809e+04 -9.41758e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 -6.29795e+01 2.04738e-04 DD step 6661999 load imb.: force 20.8% Step Time Lambda 6662000 133240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26012e+03 1.22826e+04 3.63047e+01 8.84714e+01 -9.06020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48960e+04 -1.53238e+04 -1.25154e+05 3.13242e+04 -9.38301e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 -4.95127e+01 1.92248e-04 DD step 6662499 load imb.: force 20.7% Step Time Lambda 6662500 133250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14533e+03 1.23858e+04 2.87939e+01 5.50680e+01 -9.14458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52113e+04 -1.53708e+04 -1.26413e+05 3.13985e+04 -9.50145e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 2.00301e+01 2.09543e-04 DD step 6662999 load imb.: force 23.1% Step Time Lambda 6663000 133260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84790e+03 1.22510e+04 3.15048e+01 5.26660e+01 -9.09424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45602e+04 -1.52333e+04 -1.25553e+05 3.11206e+04 -9.44322e+04 Temperature Pressure (bar) Constr. rmsd 2.97684e+02 -5.58728e+01 1.96399e-04 DD step 6663499 load imb.: force 23.9% Step Time Lambda 6663500 133270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87202e+03 1.22104e+04 2.82407e+01 6.10821e+01 -9.10894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49153e+04 -1.52035e+04 -1.26036e+05 3.13204e+04 -9.47161e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 9.99293e+00 1.92594e-04 DD step 6663999 load imb.: force 19.6% Step Time Lambda 6664000 133280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98186e+03 1.21683e+04 3.09992e+01 5.04507e+01 -9.04687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41222e+04 -1.52952e+04 -1.24654e+05 3.16970e+04 -9.29575e+04 Temperature Pressure (bar) Constr. rmsd 3.03197e+02 -6.52415e+01 1.90076e-04 DD step 6664499 load imb.: force 20.9% Step Time Lambda 6664500 133290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13235e+03 1.23408e+04 2.51694e+01 4.66472e+01 -9.10865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52233e+04 -1.53182e+04 -1.26083e+05 3.19504e+04 -9.41326e+04 Temperature Pressure (bar) Constr. rmsd 3.05621e+02 -8.80518e+01 1.90671e-04 DD step 6664999 load imb.: force 22.3% Step Time Lambda 6665000 133300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00440e+03 1.23041e+04 2.47406e+01 5.41254e+01 -9.09951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52359e+04 -1.53623e+04 -1.26206e+05 3.15730e+04 -9.46328e+04 Temperature Pressure (bar) Constr. rmsd 3.02011e+02 2.27232e+01 2.01410e-04 DD step 6665499 load imb.: force 20.4% Step Time Lambda 6665500 133310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04254e+03 1.23666e+04 3.08700e+01 5.69180e+01 -9.09520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42522e+04 -1.52581e+04 -1.24965e+05 3.08786e+04 -9.40867e+04 Temperature Pressure (bar) Constr. rmsd 2.95369e+02 -1.03602e+02 1.94175e-04 DD step 6665999 load imb.: force 24.4% Step Time Lambda 6666000 133320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29743e+03 1.24163e+04 2.53669e+01 4.90423e+01 -9.13272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44969e+04 -1.53064e+04 -1.25342e+05 3.14516e+04 -9.38908e+04 Temperature Pressure (bar) Constr. rmsd 3.00850e+02 -8.91627e+01 1.98260e-04 DD step 6666499 load imb.: force 19.6% Step Time Lambda 6666500 133330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10324e+03 1.20780e+04 1.98880e+01 4.55544e+01 -9.09363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48424e+04 -1.52064e+04 -1.25738e+05 3.22818e+04 -9.34567e+04 Temperature Pressure (bar) Constr. rmsd 3.08791e+02 1.20384e+01 1.97079e-04 DD step 6666999 load imb.: force 19.7% Step Time Lambda 6667000 133340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16661e+03 1.22913e+04 1.91301e+01 4.46869e+01 -9.14684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51506e+04 -1.53912e+04 -1.26488e+05 3.18510e+04 -9.46375e+04 Temperature Pressure (bar) Constr. rmsd 3.04670e+02 9.40351e+01 2.03251e-04 DD step 6667499 load imb.: force 18.9% Step Time Lambda 6667500 133350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01165e+03 1.22323e+04 2.65173e+01 7.99763e+01 -9.13903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46294e+04 -1.52125e+04 -1.25882e+05 3.12754e+04 -9.46063e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 1.66038e+01 1.97597e-04 DD step 6667999 load imb.: force 20.1% Step Time Lambda 6668000 133360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10864e+03 1.20333e+04 2.29309e+01 5.13638e+01 -9.12499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41164e+04 -1.50603e+04 -1.25210e+05 3.15158e+04 -9.36946e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 -3.78223e+00 2.01357e-04 DD step 6668499 load imb.: force 21.4% Step Time Lambda 6668500 133370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06594e+03 1.22795e+04 3.22855e+01 6.51896e+01 -9.05777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46682e+04 -1.50926e+04 -1.24896e+05 3.14334e+04 -9.34622e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 -3.68234e+00 1.98035e-04 DD step 6668999 load imb.: force 19.0% Step Time Lambda 6669000 133380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16386e+03 1.25203e+04 2.85135e+01 5.76942e+01 -9.14644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53438e+04 -1.54304e+04 -1.26468e+05 3.13725e+04 -9.50957e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 -1.30018e+02 2.01953e-04 DD step 6669499 load imb.: force 21.9% Step Time Lambda 6669500 133390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86876e+03 1.23065e+04 2.43205e+01 5.11647e+01 -9.07678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46991e+04 -1.52600e+04 -1.25476e+05 3.10358e+04 -9.44404e+04 Temperature Pressure (bar) Constr. rmsd 2.96872e+02 -3.39320e+01 1.92953e-04 DD step 6669999 load imb.: force 20.1% Step Time Lambda 6670000 133400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92561e+03 1.19838e+04 3.20068e+01 6.36054e+01 -9.05360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41225e+04 -1.50799e+04 -1.24733e+05 3.14033e+04 -9.33301e+04 Temperature Pressure (bar) Constr. rmsd 3.00388e+02 2.57515e+01 1.89310e-04 DD step 6670499 load imb.: force 20.8% Step Time Lambda 6670500 133410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92059e+03 1.24053e+04 3.21103e+01 5.88785e+01 -9.06418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54716e+04 -1.52440e+04 -1.25941e+05 3.17891e+04 -9.41515e+04 Temperature Pressure (bar) Constr. rmsd 3.04078e+02 3.51535e+01 2.04108e-04 DD step 6670999 load imb.: force 21.3% Step Time Lambda 6671000 133420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02089e+03 1.20332e+04 2.94241e+01 6.35597e+01 -9.09436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45922e+04 -1.50052e+04 -1.25394e+05 3.14178e+04 -9.39762e+04 Temperature Pressure (bar) Constr. rmsd 3.00527e+02 2.54116e+01 2.02487e-04 DD step 6671499 load imb.: force 24.3% Step Time Lambda 6671500 133430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05676e+03 1.21371e+04 3.38300e+01 5.75953e+01 -9.11748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47715e+04 -1.51211e+04 -1.25782e+05 3.17160e+04 -9.40662e+04 Temperature Pressure (bar) Constr. rmsd 3.03379e+02 5.66329e-01 1.97747e-04 DD step 6671999 load imb.: force 17.9% Step Time Lambda 6672000 133440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91880e+03 1.22282e+04 3.40166e+01 6.21994e+01 -9.11831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39009e+04 -1.51201e+04 -1.24961e+05 3.16493e+04 -9.33116e+04 Temperature Pressure (bar) Constr. rmsd 3.02741e+02 -5.25052e+01 2.01358e-04 DD step 6672499 load imb.: force 21.9% Step Time Lambda 6672500 133450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18080e+03 1.22062e+04 2.10992e+01 5.30498e+01 -9.13289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43355e+04 -1.51749e+04 -1.25378e+05 3.14804e+04 -9.38976e+04 Temperature Pressure (bar) Constr. rmsd 3.01126e+02 1.15204e+01 1.94762e-04 DD step 6672999 load imb.: force 23.7% Step Time Lambda 6673000 133460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11746e+03 1.21844e+04 2.53059e+01 4.88940e+01 -9.12011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41872e+04 -1.50802e+04 -1.25092e+05 3.09552e+04 -9.41371e+04 Temperature Pressure (bar) Constr. rmsd 2.96102e+02 1.12385e+01 1.89847e-04 DD step 6673499 load imb.: force 24.5% Step Time Lambda 6673500 133470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89428e+03 1.22673e+04 2.50224e+01 7.73454e+01 -9.13650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48097e+04 -1.52247e+04 -1.26135e+05 3.14363e+04 -9.46991e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 -6.86714e+01 2.02093e-04 DD step 6673999 load imb.: force 21.3% Step Time Lambda 6674000 133480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20131e+03 1.22094e+04 2.14344e+01 4.57705e+01 -9.10684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52433e+04 -1.52585e+04 -1.26092e+05 3.14198e+04 -9.46725e+04 Temperature Pressure (bar) Constr. rmsd 3.00546e+02 5.55394e+01 2.02541e-04 DD step 6674499 load imb.: force 21.6% Step Time Lambda 6674500 133490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16203e+03 1.21506e+04 1.50753e+01 4.40803e+01 -9.15206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48339e+04 -1.52972e+04 -1.26280e+05 3.12227e+04 -9.50572e+04 Temperature Pressure (bar) Constr. rmsd 2.98660e+02 -9.01098e+00 1.95769e-04 DD step 6674999 load imb.: force 20.5% Step Time Lambda 6675000 133500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97152e+03 1.23173e+04 2.54178e+01 6.52470e+01 -9.06610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52843e+04 -1.51895e+04 -1.25755e+05 3.15889e+04 -9.41664e+04 Temperature Pressure (bar) Constr. rmsd 3.02163e+02 4.43925e+01 2.05071e-04 DD step 6675499 load imb.: force 21.5% Step Time Lambda 6675500 133510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09388e+03 1.21699e+04 3.39177e+01 8.19675e+01 -9.08879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46217e+04 -1.52681e+04 -1.25398e+05 3.08953e+04 -9.45028e+04 Temperature Pressure (bar) Constr. rmsd 2.95528e+02 -3.83509e+01 1.97633e-04 DD step 6675999 load imb.: force 25.4% Step Time Lambda 6676000 133520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15458e+03 1.23986e+04 2.52239e+01 8.61404e+01 -9.08379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50116e+04 -1.53098e+04 -1.25495e+05 3.13292e+04 -9.41656e+04 Temperature Pressure (bar) Constr. rmsd 2.99679e+02 -1.05401e+02 2.08059e-04 DD step 6676499 load imb.: force 28.5% Step Time Lambda 6676500 133530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29273e+03 1.22114e+04 2.46787e+01 8.64001e+01 -9.13406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50906e+04 -1.52722e+04 -1.26088e+05 3.14750e+04 -9.46133e+04 Temperature Pressure (bar) Constr. rmsd 3.01074e+02 1.92069e+01 1.88514e-04 DD step 6676999 load imb.: force 23.1% Step Time Lambda 6677000 133540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85261e+03 1.21791e+04 3.61048e+01 7.21363e+01 -9.09562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43818e+04 -1.50938e+04 -1.25292e+05 3.05865e+04 -9.47053e+04 Temperature Pressure (bar) Constr. rmsd 2.92574e+02 -3.92834e+01 2.00698e-04 DD step 6677499 load imb.: force 16.9% Step Time Lambda 6677500 133550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02461e+03 1.21180e+04 2.72949e+01 5.49635e+01 -9.11610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48277e+04 -1.51923e+04 -1.25956e+05 3.15403e+04 -9.44158e+04 Temperature Pressure (bar) Constr. rmsd 3.01699e+02 9.18212e+01 2.02481e-04 DD step 6677999 load imb.: force 18.4% Step Time Lambda 6678000 133560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93436e+03 1.21433e+04 2.16004e+01 6.96084e+01 -9.07569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44535e+04 -1.52269e+04 -1.25268e+05 3.12305e+04 -9.40379e+04 Temperature Pressure (bar) Constr. rmsd 2.98734e+02 1.77599e+01 2.01771e-04 DD step 6678499 load imb.: force 21.5% Step Time Lambda 6678500 133570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04216e+03 1.23153e+04 1.97784e+01 5.75649e+01 -9.11299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44208e+04 -1.52979e+04 -1.25414e+05 3.11301e+04 -9.42837e+04 Temperature Pressure (bar) Constr. rmsd 2.97775e+02 4.44086e+01 1.85260e-04 DD step 6678999 load imb.: force 21.5% Step Time Lambda 6679000 133580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04437e+03 1.20701e+04 3.77531e+01 7.57953e+01 -9.11050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41073e+04 -1.52686e+04 -1.25253e+05 3.13302e+04 -9.39226e+04 Temperature Pressure (bar) Constr. rmsd 2.99689e+02 1.30143e+02 2.02888e-04 DD step 6679499 load imb.: force 25.6% Step Time Lambda 6679500 133590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93938e+03 1.21910e+04 1.96232e+01 7.95519e+01 -9.09212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45729e+04 -1.52500e+04 -1.25515e+05 3.09225e+04 -9.45920e+04 Temperature Pressure (bar) Constr. rmsd 2.95789e+02 -4.70801e+01 1.93624e-04 DD step 6679999 load imb.: force 22.0% Step Time Lambda 6680000 133600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06092e+03 1.22607e+04 3.11623e+01 7.09773e+01 -9.10753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47936e+04 -1.52413e+04 -1.25686e+05 3.10359e+04 -9.46506e+04 Temperature Pressure (bar) Constr. rmsd 2.96873e+02 3.20787e+00 1.95762e-04 DD step 6680499 load imb.: force 20.7% Step Time Lambda 6680500 133610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92693e+03 1.23134e+04 3.11502e+01 6.99258e+01 -9.06993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55167e+04 -1.53301e+04 -1.26205e+05 3.12202e+04 -9.49845e+04 Temperature Pressure (bar) Constr. rmsd 2.98636e+02 6.02181e+01 1.85887e-04 DD step 6680999 load imb.: force 20.6% Step Time Lambda 6681000 133620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11062e+03 1.22865e+04 2.26339e+01 5.41873e+01 -9.02298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50011e+04 -1.52105e+04 -1.24967e+05 3.13246e+04 -9.36429e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 2.78692e+01 2.01574e-04 DD step 6681499 load imb.: force 21.0% Step Time Lambda 6681500 133630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91919e+03 1.24821e+04 3.66124e+01 6.59716e+01 -9.04428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50135e+04 -1.52596e+04 -1.25212e+05 3.13208e+04 -9.38912e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 -5.32437e+01 1.90715e-04 DD step 6681999 load imb.: force 21.5% Step Time Lambda 6682000 133640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06053e+03 1.20521e+04 3.43504e+01 6.27001e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52729e+04 -1.52586e+04 -1.26400e+05 3.12898e+04 -9.51105e+04 Temperature Pressure (bar) Constr. rmsd 2.99303e+02 -1.05692e+01 1.97718e-04 DD step 6682499 load imb.: force 23.8% Step Time Lambda 6682500 133650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04579e+03 1.22753e+04 2.80647e+01 6.41946e+01 -9.12531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45207e+04 -1.52259e+04 -1.25586e+05 3.10711e+04 -9.45152e+04 Temperature Pressure (bar) Constr. rmsd 2.97210e+02 -6.26278e+01 1.86148e-04 DD step 6682999 load imb.: force 17.1% Step Time Lambda 6683000 133660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10627e+03 1.24632e+04 3.36939e+01 7.41230e+01 -9.08076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55660e+04 -1.53998e+04 -1.26096e+05 3.12473e+04 -9.48488e+04 Temperature Pressure (bar) Constr. rmsd 2.98896e+02 -8.89720e+01 1.84856e-04 DD step 6683499 load imb.: force 20.4% Step Time Lambda 6683500 133670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02649e+03 1.21929e+04 2.00798e+01 7.12925e+01 -9.09871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47406e+04 -1.50799e+04 -1.25497e+05 3.15320e+04 -9.39648e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 4.77604e+01 1.97008e-04 DD step 6683999 load imb.: force 20.4% Step Time Lambda 6684000 133680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92272e+03 1.22687e+04 3.62061e+01 6.47435e+01 -9.06387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48060e+04 -1.51898e+04 -1.25342e+05 3.17656e+04 -9.35766e+04 Temperature Pressure (bar) Constr. rmsd 3.03854e+02 9.71127e+01 1.92959e-04 DD step 6684499 load imb.: force 22.3% Step Time Lambda 6684500 133690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92439e+03 1.23809e+04 2.50472e+01 9.07565e+01 -9.12929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48680e+04 -1.52968e+04 -1.26037e+05 3.13003e+04 -9.47363e+04 Temperature Pressure (bar) Constr. rmsd 2.99403e+02 -5.99716e+00 2.06560e-04 DD step 6684999 load imb.: force 24.3% Step Time Lambda 6685000 133700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87246e+03 1.24415e+04 3.70014e+01 8.48478e+01 -9.07964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53619e+04 -1.52656e+04 -1.25988e+05 3.15798e+04 -9.44083e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 -1.44213e+01 1.94632e-04 DD step 6685499 load imb.: force 19.9% Step Time Lambda 6685500 133710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06049e+03 1.22727e+04 4.01138e+01 9.03422e+01 -9.08851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51435e+04 -1.53516e+04 -1.25917e+05 3.14414e+04 -9.44752e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 3.03317e+01 1.88079e-04 DD step 6685999 load imb.: force 18.1% Step Time Lambda 6686000 133720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29486e+03 1.21074e+04 2.42923e+01 7.14024e+01 -9.13284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47963e+04 -1.52360e+04 -1.25863e+05 3.14274e+04 -9.44353e+04 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 -3.16459e+00 1.95636e-04 DD step 6686499 load imb.: force 22.7% Step Time Lambda 6686500 133730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02598e+03 1.24668e+04 4.23548e+01 5.36696e+01 -9.14430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50978e+04 -1.52668e+04 -1.26219e+05 3.11144e+04 -9.51045e+04 Temperature Pressure (bar) Constr. rmsd 2.97624e+02 5.44746e+01 1.83548e-04 DD step 6686999 load imb.: force 23.9% Step Time Lambda 6687000 133740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90963e+03 1.22267e+04 4.95432e+01 7.43317e+01 -9.12741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49953e+04 -1.52146e+04 -1.26224e+05 3.11156e+04 -9.51082e+04 Temperature Pressure (bar) Constr. rmsd 2.97636e+02 4.20840e+01 2.02816e-04 DD step 6687499 load imb.: force 22.5% Step Time Lambda 6687500 133750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21775e+03 1.23620e+04 3.72080e+01 5.97882e+01 -9.13034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46724e+04 -1.53498e+04 -1.25649e+05 3.15703e+04 -9.40785e+04 Temperature Pressure (bar) Constr. rmsd 3.01986e+02 5.03406e+01 1.92633e-04 DD step 6687999 load imb.: force 23.4% Step Time Lambda 6688000 133760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99905e+03 1.24070e+04 4.18826e+01 5.97723e+01 -9.03469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54709e+04 -1.53165e+04 -1.25627e+05 3.17970e+04 -9.38296e+04 Temperature Pressure (bar) Constr. rmsd 3.04154e+02 3.42062e+01 1.98465e-04 DD step 6688499 load imb.: force 20.4% Step Time Lambda 6688500 133770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90092e+03 1.22741e+04 6.74995e+01 5.97416e+01 -9.14134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46862e+04 -1.52259e+04 -1.26023e+05 3.15762e+04 -9.44471e+04 Temperature Pressure (bar) Constr. rmsd 3.02041e+02 -9.05398e+01 2.05866e-04 DD step 6688999 load imb.: force 20.3% Step Time Lambda 6689000 133780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01704e+03 1.22385e+04 2.76879e+01 7.44689e+01 -9.10665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51831e+04 -1.52574e+04 -1.26149e+05 3.16736e+04 -9.44757e+04 Temperature Pressure (bar) Constr. rmsd 3.02974e+02 1.30934e+01 2.05997e-04 DD step 6689499 load imb.: force 20.9% Step Time Lambda 6689500 133790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84534e+03 1.23250e+04 1.90007e+01 8.29933e+01 -9.08383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47491e+04 -1.51383e+04 -1.25453e+05 3.10833e+04 -9.43700e+04 Temperature Pressure (bar) Constr. rmsd 2.97327e+02 1.23469e+02 1.87426e-04 DD step 6689999 load imb.: force 23.2% Step Time Lambda 6690000 133800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85352e+03 1.21081e+04 2.31737e+01 7.18188e+01 -9.09524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45576e+04 -1.50667e+04 -1.25520e+05 3.19041e+04 -9.36160e+04 Temperature Pressure (bar) Constr. rmsd 3.05178e+02 4.64022e+00 1.94001e-04 DD step 6690499 load imb.: force 21.2% Step Time Lambda 6690500 133810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99225e+03 1.22713e+04 2.61950e+01 4.67354e+01 -9.10268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50847e+04 -1.50947e+04 -1.25870e+05 3.11149e+04 -9.47548e+04 Temperature Pressure (bar) Constr. rmsd 2.97629e+02 5.24596e+01 2.02723e-04 DD step 6690999 load imb.: force 18.2% Step Time Lambda 6691000 133820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95939e+03 1.22434e+04 4.79374e+01 5.88715e+01 -9.15224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50521e+04 -1.52279e+04 -1.26493e+05 3.12272e+04 -9.52655e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 4.14019e+01 1.98561e-04 DD step 6691499 load imb.: force 22.5% Step Time Lambda 6691500 133830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99578e+03 1.24119e+04 5.50067e+01 6.09073e+01 -9.12513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54369e+04 -1.53963e+04 -1.26561e+05 3.16313e+04 -9.49297e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 -8.61687e+01 2.04450e-04 DD step 6691999 load imb.: force 21.0% Step Time Lambda 6692000 133840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87294e+03 1.21381e+04 2.46989e+01 4.42163e+01 -9.17243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46822e+04 -1.52280e+04 -1.26554e+05 3.17828e+04 -9.47716e+04 Temperature Pressure (bar) Constr. rmsd 3.04018e+02 -1.10311e+02 2.05816e-04 DD step 6692499 load imb.: force 22.7% Step Time Lambda 6692500 133850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96204e+03 1.23112e+04 4.61141e+01 5.87953e+01 -9.13026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47850e+04 -1.52644e+04 -1.25974e+05 3.09199e+04 -9.50540e+04 Temperature Pressure (bar) Constr. rmsd 2.95764e+02 9.33406e+00 1.90793e-04 DD step 6692999 load imb.: force 24.5% Step Time Lambda 6693000 133860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07721e+03 1.23575e+04 5.11702e+01 4.11433e+01 -9.13023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47562e+04 -1.52654e+04 -1.25797e+05 3.13398e+04 -9.44571e+04 Temperature Pressure (bar) Constr. rmsd 2.99780e+02 5.85149e+01 1.95658e-04 DD step 6693499 load imb.: force 18.3% Step Time Lambda 6693500 133870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16051e+03 1.21128e+04 2.23624e+01 6.39077e+01 -9.08990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40640e+04 -1.51651e+04 -1.24769e+05 3.14009e+04 -9.33678e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 -1.03868e+02 1.97713e-04 DD step 6693999 load imb.: force 21.0% Step Time Lambda 6694000 133880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01618e+03 1.21900e+04 5.58912e+01 5.32762e+01 -9.10405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44116e+04 -1.51753e+04 -1.25312e+05 3.15612e+04 -9.37509e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 -9.43058e+00 1.82576e-04 DD step 6694499 load imb.: force 22.6% Step Time Lambda 6694500 133890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85336e+03 1.20845e+04 6.03984e+01 5.46187e+01 -9.11064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44341e+04 -1.50485e+04 -1.25536e+05 3.18294e+04 -9.37068e+04 Temperature Pressure (bar) Constr. rmsd 3.04464e+02 2.77954e+01 1.92085e-04 DD step 6694999 load imb.: force 22.6% Step Time Lambda 6695000 133900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13393e+03 1.22976e+04 4.12766e+01 7.14766e+01 -9.09665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49772e+04 -1.53295e+04 -1.25729e+05 3.18618e+04 -9.38671e+04 Temperature Pressure (bar) Constr. rmsd 3.04774e+02 6.81912e+01 2.09540e-04 DD step 6695499 load imb.: force 21.3% Step Time Lambda 6695500 133910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78366e+03 1.21832e+04 4.69395e+01 3.35968e+01 -9.09949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55776e+04 -1.51619e+04 -1.26687e+05 3.17892e+04 -9.48978e+04 Temperature Pressure (bar) Constr. rmsd 3.04079e+02 2.38951e+01 1.98692e-04 DD step 6695999 load imb.: force 23.1% Step Time Lambda 6696000 133920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99567e+03 1.21734e+04 3.33058e+01 3.81143e+01 -9.10533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47329e+04 -1.51357e+04 -1.25681e+05 3.11877e+04 -9.44938e+04 Temperature Pressure (bar) Constr. rmsd 2.98325e+02 4.85646e+01 1.81281e-04 DD step 6696499 load imb.: force 19.8% Step Time Lambda 6696500 133930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10503e+03 1.21454e+04 4.27904e+01 5.76750e+01 -9.08467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49111e+04 -1.52438e+04 -1.25651e+05 3.11432e+04 -9.45076e+04 Temperature Pressure (bar) Constr. rmsd 2.97900e+02 5.16755e+01 1.90684e-04 DD step 6696999 load imb.: force 17.3% Step Time Lambda 6697000 133940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02065e+03 1.22638e+04 2.92980e+01 5.26095e+01 -9.11311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47393e+04 -1.51202e+04 -1.25624e+05 3.12774e+04 -9.43468e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 7.48842e+01 1.93070e-04 DD step 6697499 load imb.: force 21.2% Step Time Lambda 6697500 133950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28360e+03 1.24468e+04 4.86131e+01 4.84697e+01 -9.15254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50709e+04 -1.54107e+04 -1.26179e+05 3.12146e+04 -9.49648e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 3.48279e+01 1.96715e-04 DD step 6697999 load imb.: force 21.6% Step Time Lambda 6698000 133960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13021e+03 1.24785e+04 3.95448e+01 5.36137e+01 -9.10752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55290e+04 -1.54858e+04 -1.26388e+05 3.15304e+04 -9.48578e+04 Temperature Pressure (bar) Constr. rmsd 3.01604e+02 3.06998e+01 1.88535e-04 DD step 6698499 load imb.: force 23.2% Step Time Lambda 6698500 133970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93720e+03 1.23434e+04 5.52611e+01 4.07604e+01 -9.08297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50515e+04 -1.52182e+04 -1.25723e+05 3.14609e+04 -9.42619e+04 Temperature Pressure (bar) Constr. rmsd 3.00938e+02 -3.27768e+01 1.90259e-04 DD step 6698999 load imb.: force 21.6% Step Time Lambda 6699000 133980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02689e+03 1.22783e+04 4.41273e+01 6.53466e+01 -9.10625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45125e+04 -1.52253e+04 -1.25386e+05 3.09161e+04 -9.44696e+04 Temperature Pressure (bar) Constr. rmsd 2.95728e+02 -5.60833e+01 1.92442e-04 DD step 6699499 load imb.: force 19.1% Step Time Lambda 6699500 133990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17828e+03 1.25565e+04 2.62888e+01 5.97153e+01 -9.08342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53221e+04 -1.54006e+04 -1.25736e+05 3.17126e+04 -9.40236e+04 Temperature Pressure (bar) Constr. rmsd 3.03346e+02 1.25338e+01 1.91436e-04 DD step 6699999 load imb.: force 21.1% Step Time Lambda 6700000 134000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08585e+03 1.21038e+04 5.26848e+01 6.82915e+01 -9.13981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44277e+04 -1.52284e+04 -1.25744e+05 3.15338e+04 -9.42097e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 1.86006e+01 1.90716e-04 DD step 6700499 load imb.: force 23.4% Step Time Lambda 6700500 134010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18302e+03 1.22570e+04 4.68635e+01 5.43676e+01 -9.15141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48718e+04 -1.52007e+04 -1.26045e+05 3.12741e+04 -9.47713e+04 Temperature Pressure (bar) Constr. rmsd 2.99152e+02 3.63420e+01 1.89588e-04 DD step 6700999 load imb.: force 20.8% Step Time Lambda 6701000 134020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12264e+03 1.22272e+04 3.98013e+01 4.25937e+01 -9.07398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48825e+04 -1.52840e+04 -1.25474e+05 3.18472e+04 -9.36269e+04 Temperature Pressure (bar) Constr. rmsd 3.04634e+02 -4.02238e+01 1.94928e-04 DD step 6701499 load imb.: force 21.4% Step Time Lambda 6701500 134030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03017e+03 1.20488e+04 2.58104e+01 7.56602e+01 -9.13624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46887e+04 -1.50956e+04 -1.25966e+05 3.10239e+04 -9.49423e+04 Temperature Pressure (bar) Constr. rmsd 2.96759e+02 -2.47709e+01 1.93805e-04 DD step 6701999 load imb.: force 19.8% Step Time Lambda 6702000 134040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84459e+03 1.23035e+04 3.91797e+01 9.66585e+01 -9.11683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53058e+04 -1.51581e+04 -1.26348e+05 3.11158e+04 -9.52325e+04 Temperature Pressure (bar) Constr. rmsd 2.97638e+02 1.10167e+02 1.98945e-04 DD step 6702499 load imb.: force 24.0% Step Time Lambda 6702500 134050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23007e+03 1.19181e+04 3.79299e+01 5.46116e+01 -9.12473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41773e+04 -1.52319e+04 -1.25416e+05 3.15784e+04 -9.38375e+04 Temperature Pressure (bar) Constr. rmsd 3.02062e+02 -2.60719e+01 1.93051e-04 DD step 6702999 load imb.: force 19.3% Step Time Lambda 6703000 134060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17876e+03 1.25146e+04 4.14101e+01 4.67060e+01 -9.14657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49367e+04 -1.54044e+04 -1.26025e+05 3.15402e+04 -9.44852e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 -6.36062e+00 1.96689e-04 DD step 6703499 load imb.: force 24.9% Step Time Lambda 6703500 134070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13681e+03 1.20546e+04 4.28441e+01 4.98823e+01 -9.09953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44250e+04 -1.51999e+04 -1.25336e+05 3.12226e+04 -9.41134e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 -1.85050e+01 2.04959e-04 DD step 6703999 load imb.: force 23.4% Step Time Lambda 6704000 134080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94797e+03 1.21968e+04 3.65717e+01 5.96660e+01 -9.15329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35253e+04 -1.51484e+04 -1.24966e+05 3.08292e+04 -9.41364e+04 Temperature Pressure (bar) Constr. rmsd 2.94896e+02 -1.26274e+02 1.91872e-04 DD step 6704499 load imb.: force 20.0% Step Time Lambda 6704500 134090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05420e+03 1.24014e+04 2.21961e+01 6.09937e+01 -9.10701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54085e+04 -1.53630e+04 -1.26303e+05 3.10561e+04 -9.52465e+04 Temperature Pressure (bar) Constr. rmsd 2.97067e+02 -2.38313e+01 1.88460e-04 DD step 6704999 load imb.: force 20.1% Step Time Lambda 6705000 134100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88091e+03 1.21817e+04 3.29707e+01 7.77295e+01 -9.05522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54364e+04 -1.51711e+04 -1.25986e+05 3.13332e+04 -9.46532e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 1.04663e+02 1.87721e-04 DD step 6705499 load imb.: force 20.0% Step Time Lambda 6705500 134110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87972e+03 1.22009e+04 3.89119e+01 6.59025e+01 -9.00973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47147e+04 -1.50722e+04 -1.24699e+05 3.12398e+04 -9.34589e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 6.59719e+01 1.92474e-04 DD step 6705999 load imb.: force 18.3% Step Time Lambda 6706000 134120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22838e+03 1.22853e+04 4.42774e+01 7.36895e+01 -9.09820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47016e+04 -1.52450e+04 -1.25297e+05 3.13973e+04 -9.38996e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 -7.68735e+00 1.98410e-04 DD step 6706499 load imb.: force 21.2% Step Time Lambda 6706500 134130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92521e+03 1.22359e+04 3.14174e+01 6.80229e+01 -9.11572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48385e+04 -1.51825e+04 -1.25918e+05 3.12125e+04 -9.47051e+04 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 -2.46522e+01 1.93801e-04 DD step 6706999 load imb.: force 17.5% Step Time Lambda 6707000 134140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06794e+03 1.23579e+04 2.90194e+01 6.45474e+01 -9.10208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47911e+04 -1.52591e+04 -1.25552e+05 3.17339e+04 -9.38176e+04 Temperature Pressure (bar) Constr. rmsd 3.03550e+02 6.63840e+01 1.85370e-04 DD step 6707499 load imb.: force 20.1% Step Time Lambda 6707500 134150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95669e+03 1.19389e+04 2.38270e+01 5.24442e+01 -9.10013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44866e+04 -1.50162e+04 -1.25532e+05 3.11376e+04 -9.43946e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 1.59532e+01 2.14356e-04 DD step 6707999 load imb.: force 18.6% Step Time Lambda 6708000 134160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12444e+03 1.21422e+04 2.40919e+01 7.27802e+01 -9.10192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46113e+04 -1.52105e+04 -1.25478e+05 3.16077e+04 -9.38699e+04 Temperature Pressure (bar) Constr. rmsd 3.02343e+02 6.02074e+01 2.01225e-04 DD step 6708499 load imb.: force 21.5% Step Time Lambda 6708500 134170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10075e+03 1.23624e+04 4.24464e+01 6.73417e+01 -9.09350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50543e+04 -1.53284e+04 -1.25745e+05 3.14836e+04 -9.42612e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 8.46340e+01 1.95776e-04 DD step 6708999 load imb.: force 22.8% Step Time Lambda 6709000 134180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04980e+03 1.24391e+04 3.21231e+01 5.01172e+01 -9.08851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42749e+04 -1.53585e+04 -1.24947e+05 3.18315e+04 -9.31158e+04 Temperature Pressure (bar) Constr. rmsd 3.04484e+02 -7.98059e+01 1.96406e-04 DD step 6709499 load imb.: force 20.5% Step Time Lambda 6709500 134190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99277e+03 1.24482e+04 2.35233e+01 5.60531e+01 -9.07144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46863e+04 -1.53263e+04 -1.25206e+05 3.11585e+04 -9.40479e+04 Temperature Pressure (bar) Constr. rmsd 2.98046e+02 -1.76308e+01 1.93168e-04 DD step 6709999 load imb.: force 23.7% Step Time Lambda 6710000 134200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83842e+03 1.23425e+04 1.77499e+01 6.39488e+01 -9.07307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49787e+04 -1.53660e+04 -1.25813e+05 3.11434e+04 -9.46694e+04 Temperature Pressure (bar) Constr. rmsd 2.97902e+02 -9.56449e+01 1.85565e-04 DD step 6710499 load imb.: force 26.0% Step Time Lambda 6710500 134210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06931e+03 1.23544e+04 3.42848e+01 7.77945e+01 -9.06254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50820e+04 -1.53005e+04 -1.25472e+05 3.09297e+04 -9.45423e+04 Temperature Pressure (bar) Constr. rmsd 2.95858e+02 -1.43259e+01 1.96680e-04 DD step 6710999 load imb.: force 21.4% Step Time Lambda 6711000 134220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10079e+03 1.21496e+04 2.68352e+01 7.54875e+01 -9.08271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42250e+04 -1.51995e+04 -1.24899e+05 3.10576e+04 -9.38413e+04 Temperature Pressure (bar) Constr. rmsd 2.97081e+02 -5.40772e+01 1.88169e-04 DD step 6711499 load imb.: force 21.7% Step Time Lambda 6711500 134230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05134e+03 1.21094e+04 3.05707e+01 6.03552e+01 -9.07249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45114e+04 -1.52415e+04 -1.25226e+05 3.13169e+04 -9.39092e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 3.03074e+01 2.01989e-04 DD step 6711999 load imb.: force 21.5% Step Time Lambda 6712000 134240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12477e+03 1.23592e+04 2.76824e+01 5.45191e+01 -9.13589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51578e+04 -1.53092e+04 -1.26260e+05 3.17737e+04 -9.44860e+04 Temperature Pressure (bar) Constr. rmsd 3.03931e+02 -1.92572e+01 2.06144e-04 DD step 6712499 load imb.: force 23.8% Step Time Lambda 6712500 134250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92539e+03 1.24534e+04 2.06628e+01 5.23970e+01 -9.13011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52318e+04 -1.53978e+04 -1.26479e+05 3.15521e+04 -9.49266e+04 Temperature Pressure (bar) Constr. rmsd 3.01812e+02 4.91107e+01 2.08590e-04 DD step 6712999 load imb.: force 21.4% Step Time Lambda 6713000 134260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98845e+03 1.21212e+04 2.89587e+01 4.79197e+01 -9.09183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42712e+04 -1.52326e+04 -1.25236e+05 3.10488e+04 -9.41868e+04 Temperature Pressure (bar) Constr. rmsd 2.96997e+02 -4.67024e+00 1.89027e-04 DD step 6713499 load imb.: force 24.5% Step Time Lambda 6713500 134270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07592e+03 1.24038e+04 2.34552e+01 5.98321e+01 -9.07395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54085e+04 -1.54565e+04 -1.26042e+05 3.14640e+04 -9.45775e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 5.24970e+01 1.96485e-04 DD step 6713999 load imb.: force 21.7% Step Time Lambda 6714000 134280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09232e+03 1.22927e+04 2.87898e+01 6.28393e+01 -9.13726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45446e+04 -1.52052e+04 -1.25646e+05 3.16329e+04 -9.40129e+04 Temperature Pressure (bar) Constr. rmsd 3.02584e+02 3.32921e+01 1.98264e-04 DD step 6714499 load imb.: force 23.2% Step Time Lambda 6714500 134290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11443e+03 1.21517e+04 2.53573e+01 6.34565e+01 -9.09829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50046e+04 -1.51731e+04 -1.25806e+05 3.09496e+04 -9.48559e+04 Temperature Pressure (bar) Constr. rmsd 2.96048e+02 -9.89561e+00 1.88383e-04 DD step 6714999 load imb.: force 21.9% Step Time Lambda 6715000 134300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97981e+03 1.21100e+04 3.14479e+01 6.34899e+01 -9.14726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47335e+04 -1.51779e+04 -1.26199e+05 3.08951e+04 -9.53042e+04 Temperature Pressure (bar) Constr. rmsd 2.95526e+02 -8.44606e+00 1.86042e-04 DD step 6715499 load imb.: force 20.2% Step Time Lambda 6715500 134310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99159e+03 1.23091e+04 2.87273e+01 6.01427e+01 -9.09282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48003e+04 -1.52432e+04 -1.25582e+05 3.16685e+04 -9.39137e+04 Temperature Pressure (bar) Constr. rmsd 3.02924e+02 -9.60803e+00 1.90267e-04 DD step 6715999 load imb.: force 26.1% Step Time Lambda 6716000 134320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21318e+03 1.23082e+04 3.20049e+01 5.99127e+01 -9.06002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51334e+04 -1.54071e+04 -1.25527e+05 3.13868e+04 -9.41406e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 8.27950e+01 1.94093e-04 DD step 6716499 load imb.: force 25.6% Step Time Lambda 6716500 134330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23902e+03 1.21729e+04 3.60399e+01 5.23546e+01 -9.09800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46261e+04 -1.53142e+04 -1.25420e+05 3.17596e+04 -9.36604e+04 Temperature Pressure (bar) Constr. rmsd 3.03796e+02 1.07926e+01 1.94475e-04 DD step 6716999 load imb.: force 19.9% Step Time Lambda 6717000 134340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23042e+03 1.22408e+04 3.24335e+01 4.63600e+01 -9.11009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46595e+04 -1.53755e+04 -1.25586e+05 3.11570e+04 -9.44288e+04 Temperature Pressure (bar) Constr. rmsd 2.98032e+02 -5.51732e-01 1.89968e-04 DD step 6717499 load imb.: force 20.1% Step Time Lambda 6717500 134350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87884e+03 1.23315e+04 4.70788e+01 6.40719e+01 -9.10495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48046e+04 -1.52281e+04 -1.25761e+05 3.12596e+04 -9.45012e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 4.86643e+00 1.90863e-04 DD step 6717999 load imb.: force 18.3% Step Time Lambda 6718000 134360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03164e+03 1.21831e+04 2.00947e+01 7.65935e+01 -9.08509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44824e+04 -1.52316e+04 -1.25254e+05 3.15460e+04 -9.37075e+04 Temperature Pressure (bar) Constr. rmsd 3.01753e+02 -3.62087e+01 1.95242e-04 DD step 6718499 load imb.: force 29.3% Step Time Lambda 6718500 134370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96566e+03 1.24972e+04 2.33606e+01 8.09189e+01 -9.12808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46993e+04 -1.53301e+04 -1.25743e+05 3.15600e+04 -9.41831e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 4.45846e-01 1.99641e-04 DD step 6718999 load imb.: force 21.2% Step Time Lambda 6719000 134380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04332e+03 1.22933e+04 1.94599e+01 6.45310e+01 -9.14128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50954e+04 -1.54718e+04 -1.26559e+05 3.15493e+04 -9.50101e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 -2.26379e+01 2.01810e-04 DD step 6719499 load imb.: force 18.9% Step Time Lambda 6719500 134390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95045e+03 1.22679e+04 1.84068e+01 7.53194e+01 -9.13572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48292e+04 -1.52634e+04 -1.26138e+05 3.15439e+04 -9.45938e+04 Temperature Pressure (bar) Constr. rmsd 3.01733e+02 2.44396e+01 2.10236e-04 DD step 6719999 load imb.: force 21.7% Step Time Lambda 6720000 134400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13444e+03 1.20194e+04 1.59703e+01 6.03050e+01 -9.10578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42143e+04 -1.52413e+04 -1.25283e+05 3.13490e+04 -9.39343e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 1.22723e+02 1.91143e-04 DD step 6720499 load imb.: force 22.7% Step Time Lambda 6720500 134410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09306e+03 1.21551e+04 2.83014e+01 4.58631e+01 -9.09070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46093e+04 -1.52488e+04 -1.25443e+05 3.15702e+04 -9.38725e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 3.00971e+01 1.95980e-04 DD step 6720999 load imb.: force 23.2% Step Time Lambda 6721000 134420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11238e+03 1.25156e+04 3.15472e+01 6.99877e+01 -9.13858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58311e+04 -1.54477e+04 -1.26935e+05 3.14251e+04 -9.55099e+04 Temperature Pressure (bar) Constr. rmsd 3.00596e+02 8.60414e+01 1.91971e-04 DD step 6721499 load imb.: force 20.9% Step Time Lambda 6721500 134430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96823e+03 1.22464e+04 3.57538e+01 4.36801e+01 -9.05329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50702e+04 -1.52836e+04 -1.25593e+05 3.16350e+04 -9.39578e+04 Temperature Pressure (bar) Constr. rmsd 3.02604e+02 6.56655e+01 1.99342e-04 DD step 6721999 load imb.: force 24.6% Step Time Lambda 6722000 134440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02794e+03 1.21626e+04 2.82377e+01 7.38922e+01 -9.08610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44900e+04 -1.52644e+04 -1.25323e+05 3.13839e+04 -9.39387e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 8.24313e+01 1.85917e-04 DD step 6722499 load imb.: force 20.5% Step Time Lambda 6722500 134450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23932e+03 1.22172e+04 2.16876e+01 5.19121e+01 -9.07450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51223e+04 -1.52667e+04 -1.25604e+05 3.12302e+04 -9.43738e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 1.21375e+01 1.96337e-04 DD step 6722999 load imb.: force 19.6% Step Time Lambda 6723000 134460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02626e+03 1.21946e+04 4.34592e+01 6.02992e+01 -9.09149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44857e+04 -1.53345e+04 -1.25411e+05 3.11511e+04 -9.42594e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 1.40391e+01 1.97924e-04 DD step 6723499 load imb.: force 21.9% Step Time Lambda 6723500 134470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15243e+03 1.24149e+04 3.74209e+01 6.36208e+01 -9.07477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46104e+04 -1.53929e+04 -1.25083e+05 3.13760e+04 -9.37066e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 8.07041e+01 1.96074e-04 DD step 6723999 load imb.: force 23.4% Step Time Lambda 6724000 134480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01128e+03 1.23053e+04 3.51326e+01 6.19212e+01 -9.08873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48354e+04 -1.53166e+04 -1.25626e+05 3.13099e+04 -9.43157e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 8.89690e+00 1.97438e-04 DD step 6724499 load imb.: force 18.0% Step Time Lambda 6724500 134490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02800e+03 1.22643e+04 2.23794e+01 6.81318e+01 -9.13678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48262e+04 -1.52492e+04 -1.26060e+05 3.14037e+04 -9.46567e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 -6.62400e+01 2.00824e-04 DD step 6724999 load imb.: force 20.6% Step Time Lambda 6725000 134500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02468e+03 1.22967e+04 2.91666e+01 5.66597e+01 -9.10558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47928e+04 -1.53210e+04 -1.25762e+05 3.11241e+04 -9.46383e+04 Temperature Pressure (bar) Constr. rmsd 2.97717e+02 -2.07702e+01 1.87234e-04 DD step 6725499 load imb.: force 20.4% Step Time Lambda 6725500 134510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01109e+03 1.23210e+04 2.99412e+01 8.56674e+01 -9.17619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50865e+04 -1.53847e+04 -1.26785e+05 3.09894e+04 -9.57959e+04 Temperature Pressure (bar) Constr. rmsd 2.96429e+02 3.56515e+00 1.88034e-04 DD step 6725999 load imb.: force 22.7% Step Time Lambda 6726000 134520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35121e+03 1.20727e+04 2.47988e+01 7.56048e+01 -9.14440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47032e+04 -1.54024e+04 -1.26025e+05 3.14862e+04 -9.45390e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 1.50682e+01 2.12780e-04 DD step 6726499 load imb.: force 21.9% Step Time Lambda 6726500 134530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85701e+03 1.20243e+04 2.59161e+01 5.94600e+01 -9.07817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42183e+04 -1.51210e+04 -1.25154e+05 3.15023e+04 -9.36521e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 1.00521e+01 2.00984e-04 DD step 6726999 load imb.: force 21.3% Step Time Lambda 6727000 134540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15204e+03 1.22301e+04 3.03763e+01 5.86015e+01 -9.12467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50706e+04 -1.52811e+04 -1.26127e+05 3.16609e+04 -9.44664e+04 Temperature Pressure (bar) Constr. rmsd 3.02852e+02 -5.37818e+01 1.99430e-04 DD step 6727499 load imb.: force 21.3% Step Time Lambda 6727500 134550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08200e+03 1.22469e+04 3.88835e+01 7.44082e+01 -9.10237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46091e+04 -1.52300e+04 -1.25421e+05 3.19422e+04 -9.34783e+04 Temperature Pressure (bar) Constr. rmsd 3.05543e+02 7.46956e+01 2.04646e-04 DD step 6727999 load imb.: force 22.2% Step Time Lambda 6728000 134560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99229e+03 1.25848e+04 4.19013e+01 7.55771e+01 -9.10565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50915e+04 -1.53988e+04 -1.25852e+05 3.15464e+04 -9.43058e+04 Temperature Pressure (bar) Constr. rmsd 3.01757e+02 4.88926e+01 1.89117e-04 DD step 6728499 load imb.: force 20.6% Step Time Lambda 6728500 134570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94279e+03 1.23319e+04 3.62197e+01 6.26901e+01 -9.07240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46136e+04 -1.52775e+04 -1.25241e+05 3.18047e+04 -9.34367e+04 Temperature Pressure (bar) Constr. rmsd 3.04228e+02 6.76263e+00 1.97402e-04 DD step 6728999 load imb.: force 29.2% Step Time Lambda 6729000 134580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94198e+03 1.22673e+04 4.43899e+01 5.67636e+01 -9.09462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47313e+04 -1.52700e+04 -1.25637e+05 3.08125e+04 -9.48245e+04 Temperature Pressure (bar) Constr. rmsd 2.94737e+02 -4.67467e+00 2.14261e-04 DD step 6729499 load imb.: force 23.3% Step Time Lambda 6729500 134590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01694e+03 1.22611e+04 3.49117e+01 8.77644e+01 -9.10175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49389e+04 -1.54004e+04 -1.25956e+05 3.13681e+04 -9.45880e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 -1.62328e+01 1.97374e-04 DD step 6729999 load imb.: force 26.6% Step Time Lambda 6730000 134600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00979e+03 1.24758e+04 2.72189e+01 5.40353e+01 -9.08916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51515e+04 -1.54245e+04 -1.25901e+05 3.17720e+04 -9.41288e+04 Temperature Pressure (bar) Constr. rmsd 3.03914e+02 6.84412e+01 2.06421e-04 DD step 6730499 load imb.: force 17.8% Step Time Lambda 6730500 134610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19158e+03 1.23170e+04 1.62642e+01 6.64601e+01 -9.14783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46807e+04 -1.53012e+04 -1.25869e+05 3.14070e+04 -9.44619e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 -5.62335e+00 1.90932e-04 DD step 6730999 load imb.: force 18.6% Step Time Lambda 6731000 134620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99004e+03 1.24207e+04 4.76390e+01 6.38887e+01 -9.10869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50995e+04 -1.53512e+04 -1.26015e+05 3.12739e+04 -9.47414e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 -2.21839e+01 1.91092e-04 DD step 6731499 load imb.: force 22.8% Step Time Lambda 6731500 134630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23158e+03 1.22460e+04 2.02271e+01 7.52349e+01 -9.13657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46946e+04 -1.52563e+04 -1.25744e+05 3.14695e+04 -9.42741e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 -5.17534e+01 2.08556e-04 DD step 6731999 load imb.: force 22.4% Step Time Lambda 6732000 134640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11220e+03 1.19526e+04 2.69230e+01 5.09897e+01 -9.09012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43094e+04 -1.51629e+04 -1.25231e+05 3.12853e+04 -9.39455e+04 Temperature Pressure (bar) Constr. rmsd 2.99259e+02 1.07569e+01 1.97744e-04 DD step 6732499 load imb.: force 19.0% Step Time Lambda 6732500 134650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04154e+03 1.21984e+04 3.46171e+01 5.27524e+01 -9.09140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49673e+04 -1.52006e+04 -1.25755e+05 3.11554e+04 -9.45992e+04 Temperature Pressure (bar) Constr. rmsd 2.98017e+02 3.25514e+01 1.93588e-04 DD step 6732999 load imb.: force 23.4% Step Time Lambda 6733000 134660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98071e+03 1.22782e+04 3.20874e+01 5.14741e+01 -9.08030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51146e+04 -1.52662e+04 -1.25841e+05 3.07574e+04 -9.50840e+04 Temperature Pressure (bar) Constr. rmsd 2.94210e+02 5.73840e+01 1.91340e-04 DD step 6733499 load imb.: force 26.8% Step Time Lambda 6733500 134670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02016e+03 1.23352e+04 3.46291e+01 6.17854e+01 -9.04579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52209e+04 -1.52433e+04 -1.25470e+05 3.17430e+04 -9.37274e+04 Temperature Pressure (bar) Constr. rmsd 3.03637e+02 5.88265e+01 2.05996e-04 DD step 6733999 load imb.: force 20.5% Step Time Lambda 6734000 134680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00655e+03 1.22547e+04 2.30703e+01 7.42775e+01 -9.07441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51567e+04 -1.53070e+04 -1.25849e+05 3.13414e+04 -9.45079e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 2.04896e+01 1.89840e-04 DD step 6734499 load imb.: force 23.3% Step Time Lambda 6734500 134690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28254e+03 1.21250e+04 1.96201e+01 6.34340e+01 -9.09108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.51413e+04 -1.25293e+05 3.10112e+04 -9.42820e+04 Temperature Pressure (bar) Constr. rmsd 2.96637e+02 7.89747e+01 1.94747e-04 DD step 6734999 load imb.: force 19.0% Step Time Lambda 6735000 134700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12446e+03 1.22381e+04 3.38464e+01 6.45339e+01 -9.10286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46144e+04 -1.52938e+04 -1.25476e+05 3.09958e+04 -9.44801e+04 Temperature Pressure (bar) Constr. rmsd 2.96490e+02 -5.03225e+01 1.95570e-04 DD step 6735499 load imb.: force 19.5% Step Time Lambda 6735500 134710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14391e+03 1.24255e+04 5.44214e+01 8.09837e+01 -9.14537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51806e+04 -1.53308e+04 -1.26260e+05 3.11205e+04 -9.51399e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 7.66787e+01 1.90192e-04 DD step 6735999 load imb.: force 17.5% Step Time Lambda 6736000 134720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99586e+03 1.21677e+04 2.18416e+01 7.01033e+01 -9.07486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49177e+04 -1.51569e+04 -1.25568e+05 3.10717e+04 -9.44960e+04 Temperature Pressure (bar) Constr. rmsd 2.97216e+02 6.53636e+01 1.89370e-04 DD step 6736499 load imb.: force 21.7% Step Time Lambda 6736500 134730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05816e+03 1.22890e+04 3.18589e+01 6.21782e+01 -9.12125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50515e+04 -1.52094e+04 -1.26032e+05 3.12693e+04 -9.47630e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 7.30100e+01 1.86964e-04 DD step 6736999 load imb.: force 16.7% Step Time Lambda 6737000 134740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04420e+03 1.23162e+04 1.82717e+01 5.81965e+01 -9.13821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50209e+04 -1.52523e+04 -1.26218e+05 3.16985e+04 -9.45199e+04 Temperature Pressure (bar) Constr. rmsd 3.03211e+02 5.37226e+01 2.00971e-04 DD step 6737499 load imb.: force 18.8% Step Time Lambda 6737500 134750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09625e+03 1.21177e+04 4.06691e+01 4.80812e+01 -9.11508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49235e+04 -1.53526e+04 -1.26124e+05 3.11504e+04 -9.49738e+04 Temperature Pressure (bar) Constr. rmsd 2.97969e+02 8.10531e+01 1.91740e-04 DD step 6737999 load imb.: force 23.4% Step Time Lambda 6738000 134760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18462e+03 1.23849e+04 3.12229e+01 5.65810e+01 -9.08451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53730e+04 -1.53778e+04 -1.25939e+05 3.18846e+04 -9.40540e+04 Temperature Pressure (bar) Constr. rmsd 3.04991e+02 1.49856e+00 1.96520e-04 DD step 6738499 load imb.: force 21.4% Step Time Lambda 6738500 134770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09557e+03 1.22746e+04 3.25225e+01 8.98887e+01 -9.12257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45774e+04 -1.52734e+04 -1.25584e+05 3.14703e+04 -9.41136e+04 Temperature Pressure (bar) Constr. rmsd 3.01029e+02 1.11495e+01 2.05426e-04 DD step 6738999 load imb.: force 29.6% Step Time Lambda 6739000 134780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98680e+03 1.24778e+04 4.82810e+01 7.12465e+01 -9.13565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56515e+04 -1.53382e+04 -1.26762e+05 3.12629e+04 -9.54992e+04 Temperature Pressure (bar) Constr. rmsd 2.99045e+02 -3.93046e+00 1.90564e-04 DD step 6739499 load imb.: force 21.3% Step Time Lambda 6739500 134790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06314e+03 1.24012e+04 3.36525e+01 5.45339e+01 -9.13683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51921e+04 -1.53744e+04 -1.26382e+05 3.18114e+04 -9.45709e+04 Temperature Pressure (bar) Constr. rmsd 3.04292e+02 -5.33443e+01 2.00134e-04 DD step 6739999 load imb.: force 18.8% Step Time Lambda 6740000 134800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01869e+03 1.21602e+04 3.53611e+01 8.27152e+01 -9.11313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50856e+04 -1.52446e+04 -1.26165e+05 3.15967e+04 -9.45679e+04 Temperature Pressure (bar) Constr. rmsd 3.02237e+02 -1.10575e+02 1.87192e-04 DD step 6740499 load imb.: force 21.8% Step Time Lambda 6740500 134810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09628e+03 1.21088e+04 1.81726e+01 5.36955e+01 -9.10572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45649e+04 -1.51171e+04 -1.25462e+05 3.11169e+04 -9.43454e+04 Temperature Pressure (bar) Constr. rmsd 2.97648e+02 -4.34007e+01 1.89071e-04 DD step 6740999 load imb.: force 20.6% Step Time Lambda 6741000 134820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80755e+03 1.24978e+04 2.25067e+01 6.08002e+01 -9.07691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51865e+04 -1.53018e+04 -1.25869e+05 3.08854e+04 -9.49832e+04 Temperature Pressure (bar) Constr. rmsd 2.95434e+02 -1.03777e+02 1.95595e-04 DD step 6741499 load imb.: force 29.0% Step Time Lambda 6741500 134830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18977e+03 1.21469e+04 1.57390e+01 5.48180e+01 -9.09613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51783e+04 -1.53164e+04 -1.26049e+05 3.12373e+04 -9.48115e+04 Temperature Pressure (bar) Constr. rmsd 2.98800e+02 -4.33579e+01 1.91053e-04 DD step 6741999 load imb.: force 20.5% Step Time Lambda 6742000 134840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04755e+03 1.22510e+04 3.72840e+01 6.44892e+01 -9.08060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41924e+04 -1.52408e+04 -1.24839e+05 3.11560e+04 -9.36829e+04 Temperature Pressure (bar) Constr. rmsd 2.98022e+02 -1.12943e+02 1.84512e-04 DD step 6742499 load imb.: force 19.5% Step Time Lambda 6742500 134850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20235e+03 1.25359e+04 3.86978e+01 6.20444e+01 -9.11673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57660e+04 -1.54950e+04 -1.26589e+05 3.12407e+04 -9.53487e+04 Temperature Pressure (bar) Constr. rmsd 2.98832e+02 3.48818e+01 1.99152e-04 DD step 6742999 load imb.: force 22.4% Step Time Lambda 6743000 134860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11882e+03 1.23484e+04 2.81806e+01 8.58072e+01 -9.13446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50527e+04 -1.53775e+04 -1.26194e+05 3.09973e+04 -9.51963e+04 Temperature Pressure (bar) Constr. rmsd 2.96504e+02 3.06251e+01 1.90774e-04 DD step 6743499 load imb.: force 28.2% Step Time Lambda 6743500 134870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22604e+03 1.24039e+04 4.32722e+01 6.74865e+01 -9.16365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46279e+04 -1.53761e+04 -1.25900e+05 3.16502e+04 -9.42495e+04 Temperature Pressure (bar) Constr. rmsd 3.02749e+02 8.59775e+01 1.94425e-04 DD step 6743999 load imb.: force 18.5% Step Time Lambda 6744000 134880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99301e+03 1.24105e+04 3.26796e+01 5.23341e+01 -9.12691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48945e+04 -1.53134e+04 -1.25989e+05 3.13103e+04 -9.46782e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 -6.62402e+01 1.94895e-04 DD step 6744499 load imb.: force 23.0% Step Time Lambda 6744500 134890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14756e+03 1.23049e+04 3.02874e+01 6.66950e+01 -9.07601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49541e+04 -1.53259e+04 -1.25491e+05 3.11822e+04 -9.43085e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 -6.50344e+01 2.01853e-04 DD step 6744999 load imb.: force 21.1% Step Time Lambda 6745000 134900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86004e+03 1.22923e+04 3.59538e+01 7.46450e+01 -9.07910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44979e+04 -1.52570e+04 -1.25283e+05 3.14503e+04 -9.38326e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 -2.95796e+01 1.97293e-04 DD step 6745499 load imb.: force 17.8% Step Time Lambda 6745500 134910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89324e+03 1.23480e+04 2.50140e+01 6.65820e+01 -9.08095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47033e+04 -1.53318e+04 -1.25512e+05 3.16612e+04 -9.38506e+04 Temperature Pressure (bar) Constr. rmsd 3.02854e+02 -1.32114e+01 1.94857e-04 DD step 6745999 load imb.: force 22.8% Step Time Lambda 6746000 134920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02359e+03 1.23697e+04 3.79339e+01 9.77681e+01 -9.13298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48594e+04 -1.52442e+04 -1.25904e+05 3.10906e+04 -9.48139e+04 Temperature Pressure (bar) Constr. rmsd 2.97397e+02 -8.17083e+01 2.01756e-04 DD step 6746499 load imb.: force 21.4% Step Time Lambda 6746500 134930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90207e+03 1.21627e+04 3.41012e+01 7.03284e+01 -9.08086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48160e+04 -1.51680e+04 -1.25623e+05 3.13460e+04 -9.42775e+04 Temperature Pressure (bar) Constr. rmsd 2.99840e+02 -4.52845e-01 1.98562e-04 DD step 6746999 load imb.: force 24.2% Step Time Lambda 6747000 134940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99169e+03 1.24216e+04 4.47079e+01 8.89256e+01 -9.08421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49891e+04 -1.52119e+04 -1.25496e+05 3.15134e+04 -9.39827e+04 Temperature Pressure (bar) Constr. rmsd 3.01441e+02 -3.05517e+01 1.97599e-04 DD step 6747499 load imb.: force 21.3% Step Time Lambda 6747500 134950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96530e+03 1.21106e+04 4.53859e+01 8.39547e+01 -9.07150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49971e+04 -1.50637e+04 -1.25570e+05 3.10626e+04 -9.45078e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 -5.67006e+01 1.85236e-04 DD step 6747999 load imb.: force 22.6% Step Time Lambda 6748000 134960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03241e+03 1.21579e+04 4.26143e+01 8.34369e+01 -9.12915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42603e+04 -1.50555e+04 -1.25291e+05 3.13848e+04 -9.39061e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 5.70333e+01 1.94954e-04 DD step 6748499 load imb.: force 19.5% Step Time Lambda 6748500 134970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06215e+03 1.22830e+04 3.04973e+01 6.35778e+01 -9.08599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48243e+04 -1.52188e+04 -1.25464e+05 3.10892e+04 -9.43745e+04 Temperature Pressure (bar) Constr. rmsd 2.97384e+02 -5.24731e+01 1.98872e-04 DD step 6748999 load imb.: force 25.4% Step Time Lambda 6749000 134980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12351e+03 1.23294e+04 2.85663e+01 8.06999e+01 -9.10897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46866e+04 -1.53192e+04 -1.25533e+05 3.13457e+04 -9.41876e+04 Temperature Pressure (bar) Constr. rmsd 2.99837e+02 3.61417e+01 2.00809e-04 DD step 6749499 load imb.: force 17.3% Step Time Lambda 6749500 134990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01669e+03 1.22423e+04 3.49741e+01 7.24709e+01 -9.14659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48423e+04 -1.51863e+04 -1.26128e+05 3.13538e+04 -9.47742e+04 Temperature Pressure (bar) Constr. rmsd 2.99914e+02 3.42951e+01 1.94093e-04 DD step 6749999 load imb.: force 18.9% Step Time Lambda 6750000 135000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08428e+03 1.23375e+04 2.64642e+01 8.31823e+01 -9.11329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51292e+04 -1.54613e+04 -1.26192e+05 3.15168e+04 -9.46751e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 -4.73976e+01 1.96992e-04 DD step 6750499 load imb.: force 22.9% Step Time Lambda 6750500 135010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07148e+03 1.23206e+04 2.83858e+01 5.71667e+01 -9.15611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51198e+04 -1.53557e+04 -1.26559e+05 3.13796e+04 -9.51795e+04 Temperature Pressure (bar) Constr. rmsd 3.00161e+02 -3.67229e+01 2.02367e-04 DD step 6750999 load imb.: force 20.7% Step Time Lambda 6751000 135020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10990e+03 1.24564e+04 2.99485e+01 5.10377e+01 -9.15666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52661e+04 -1.53517e+04 -1.26537e+05 3.13528e+04 -9.51844e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 -2.45652e+01 1.97307e-04 DD step 6751499 load imb.: force 20.7% Step Time Lambda 6751500 135030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00401e+03 1.21414e+04 1.65597e+01 5.62041e+01 -9.09225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46026e+04 -1.51940e+04 -1.25501e+05 3.14544e+04 -9.40465e+04 Temperature Pressure (bar) Constr. rmsd 3.00877e+02 -5.85295e+01 1.86793e-04 DD step 6751999 load imb.: force 21.0% Step Time Lambda 6752000 135040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08239e+03 1.24267e+04 2.98996e+01 8.26631e+01 -9.12668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52504e+04 -1.54253e+04 -1.26321e+05 3.17280e+04 -9.45927e+04 Temperature Pressure (bar) Constr. rmsd 3.03494e+02 -2.08311e+00 2.06302e-04 DD step 6752499 load imb.: force 28.1% Step Time Lambda 6752500 135050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18601e+03 1.21437e+04 3.16774e+01 7.78588e+01 -9.11884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45071e+04 -1.53394e+04 -1.25596e+05 3.11453e+04 -9.44504e+04 Temperature Pressure (bar) Constr. rmsd 2.97920e+02 2.27342e+00 2.00811e-04 DD step 6752999 load imb.: force 21.2% Step Time Lambda 6753000 135060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02366e+03 1.20509e+04 2.28961e+01 6.89024e+01 -9.08739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46935e+04 -1.51122e+04 -1.25513e+05 3.13407e+04 -9.41724e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 -5.95812e+01 1.92282e-04 DD step 6753499 load imb.: force 20.0% Step Time Lambda 6753500 135070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95945e+03 1.21558e+04 1.64311e+01 7.36423e+01 -9.09362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49015e+04 -1.53392e+04 -1.25972e+05 3.13948e+04 -9.45767e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 -5.86311e+01 1.94845e-04 DD step 6753999 load imb.: force 20.1% Step Time Lambda 6754000 135080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15349e+03 1.23011e+04 2.90338e+01 8.78969e+01 -9.13308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47444e+04 -1.53577e+04 -1.25861e+05 3.10838e+04 -9.47776e+04 Temperature Pressure (bar) Constr. rmsd 2.97332e+02 -1.16141e+02 1.90157e-04 DD step 6754499 load imb.: force 23.7% Step Time Lambda 6754500 135090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96816e+03 1.23290e+04 2.86171e+01 8.96542e+01 -9.07354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51778e+04 -1.53400e+04 -1.25838e+05 3.10500e+04 -9.47878e+04 Temperature Pressure (bar) Constr. rmsd 2.97009e+02 3.42402e+01 1.98166e-04 DD step 6754999 load imb.: force 25.8% Step Time Lambda 6755000 135100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04493e+03 1.24545e+04 2.40542e+01 7.08451e+01 -9.10410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51477e+04 -1.54480e+04 -1.26042e+05 3.13974e+04 -9.46450e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 -1.20661e+02 1.86743e-04 DD step 6755499 load imb.: force 23.1% Step Time Lambda 6755500 135110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93190e+03 1.22731e+04 2.38559e+01 7.76722e+01 -9.09706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42441e+04 -1.51813e+04 -1.25090e+05 3.12753e+04 -9.38142e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 -1.61885e+02 1.91105e-04 DD step 6755999 load imb.: force 18.2% Step Time Lambda 6756000 135120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07168e+03 1.23048e+04 4.20271e+01 7.43116e+01 -9.13381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48813e+04 -1.51448e+04 -1.25871e+05 3.08787e+04 -9.49927e+04 Temperature Pressure (bar) Constr. rmsd 2.95370e+02 -3.25855e+01 1.88255e-04 DD step 6756499 load imb.: force 17.6% Step Time Lambda 6756500 135130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03830e+03 1.20146e+04 1.85093e+01 5.53465e+01 -9.08032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48594e+04 -1.50687e+04 -1.25605e+05 3.15492e+04 -9.40554e+04 Temperature Pressure (bar) Constr. rmsd 3.01783e+02 5.50318e+01 1.85423e-04 DD step 6756999 load imb.: force 24.1% Step Time Lambda 6757000 135140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19935e+03 1.23216e+04 2.73091e+01 6.18404e+01 -9.09995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52054e+04 -1.53447e+04 -1.25939e+05 3.13825e+04 -9.45569e+04 Temperature Pressure (bar) Constr. rmsd 3.00189e+02 5.27924e+01 2.08602e-04 DD step 6757499 load imb.: force 19.2% Step Time Lambda 6757500 135150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04555e+03 1.23435e+04 2.41177e+01 9.10567e+01 -9.11087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50153e+04 -1.53205e+04 -1.25940e+05 3.12818e+04 -9.46585e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 -1.60603e+01 1.94723e-04 DD step 6757999 load imb.: force 19.4% Step Time Lambda 6758000 135160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00167e+03 1.23253e+04 3.75921e+01 5.54453e+01 -9.12125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46458e+04 -1.52408e+04 -1.25679e+05 3.16524e+04 -9.40266e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 -9.80262e+01 2.05529e-04 Writing checkpoint, step 6758025 at Thu Nov 27 19:17:35 2014 DD step 6758499 load imb.: force 18.9% Step Time Lambda 6758500 135170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97085e+03 1.20703e+04 3.06860e+01 7.78901e+01 -9.10229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44732e+04 -1.53017e+04 -1.25648e+05 3.12077e+04 -9.44405e+04 Temperature Pressure (bar) Constr. rmsd 2.98517e+02 -2.12988e+01 1.97665e-04 DD step 6758999 load imb.: force 20.4% Step Time Lambda 6759000 135180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12110e+03 1.22939e+04 3.24557e+01 6.51268e+01 -9.13554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51305e+04 -1.53508e+04 -1.26324e+05 3.19315e+04 -9.43926e+04 Temperature Pressure (bar) Constr. rmsd 3.05440e+02 5.10327e+01 1.92903e-04 DD step 6759499 load imb.: force 20.2% Step Time Lambda 6759500 135190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92852e+03 1.23365e+04 2.83847e+01 5.42245e+01 -9.13194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49641e+04 -1.51564e+04 -1.26092e+05 3.11775e+04 -9.49147e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 -7.50068e+01 2.04279e-04 DD step 6759999 load imb.: force 19.4% Step Time Lambda 6760000 135200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17638e+03 1.22951e+04 3.50377e+01 6.12517e+01 -9.14560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45154e+04 -1.53088e+04 -1.25712e+05 3.17438e+04 -9.39686e+04 Temperature Pressure (bar) Constr. rmsd 3.03645e+02 -6.55913e+01 2.01657e-04 DD step 6760499 load imb.: force 25.9% Step Time Lambda 6760500 135210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02119e+03 1.23053e+04 1.74832e+01 6.64225e+01 -9.01702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58476e+04 -1.54499e+04 -1.26057e+05 3.10206e+04 -9.50367e+04 Temperature Pressure (bar) Constr. rmsd 2.96727e+02 -4.27856e+01 1.76696e-04 DD step 6760999 load imb.: force 27.8% Step Time Lambda 6761000 135220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29206e+03 1.21366e+04 2.34536e+01 4.38838e+01 -9.09882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45359e+04 -1.51917e+04 -1.25220e+05 3.16602e+04 -9.35595e+04 Temperature Pressure (bar) Constr. rmsd 3.02846e+02 -4.87649e+01 2.02471e-04 DD step 6761499 load imb.: force 21.4% Step Time Lambda 6761500 135230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09534e+03 1.21350e+04 3.29011e+01 6.46116e+01 -9.10655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49854e+04 -1.52263e+04 -1.25949e+05 3.16728e+04 -9.42767e+04 Temperature Pressure (bar) Constr. rmsd 3.02965e+02 -5.91034e+01 1.99072e-04 DD step 6761999 load imb.: force 23.2% Step Time Lambda 6762000 135240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97622e+03 1.22691e+04 2.63711e+01 6.86519e+01 -9.11410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44619e+04 -1.52041e+04 -1.25467e+05 3.13838e+04 -9.40829e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 -3.97685e+01 1.97673e-04 DD step 6762499 load imb.: force 23.3% Step Time Lambda 6762500 135250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09260e+03 1.21174e+04 2.08108e+01 6.09185e+01 -9.09475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48160e+04 -1.51218e+04 -1.25594e+05 3.15872e+04 -9.40065e+04 Temperature Pressure (bar) Constr. rmsd 3.02147e+02 3.67904e+01 1.98023e-04 DD step 6762999 load imb.: force 21.3% Step Time Lambda 6763000 135260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07909e+03 1.22581e+04 4.24410e+01 6.13062e+01 -9.09526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53154e+04 -1.53567e+04 -1.26184e+05 3.15090e+04 -9.46747e+04 Temperature Pressure (bar) Constr. rmsd 3.01399e+02 9.26964e+01 2.02121e-04 DD step 6763499 load imb.: force 21.5% Step Time Lambda 6763500 135270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07000e+03 1.21833e+04 2.11835e+01 5.36127e+01 -9.06829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54757e+04 -1.52834e+04 -1.26114e+05 3.10435e+04 -9.50703e+04 Temperature Pressure (bar) Constr. rmsd 2.96946e+02 1.01102e+00 1.91662e-04 DD step 6763999 load imb.: force 24.3% Step Time Lambda 6764000 135280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93177e+03 1.22309e+04 2.34401e+01 4.19052e+01 -9.09746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47544e+04 -1.51960e+04 -1.25697e+05 3.13079e+04 -9.43890e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 -3.59729e+01 1.86498e-04 DD step 6764499 load imb.: force 19.1% Step Time Lambda 6764500 135290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12115e+03 1.22548e+04 3.68495e+01 6.69780e+01 -9.14309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52173e+04 -1.53786e+04 -1.26547e+05 3.13924e+04 -9.51546e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 1.31953e+02 1.99109e-04 DD step 6764999 load imb.: force 25.3% Step Time Lambda 6765000 135300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03768e+03 1.21284e+04 3.45709e+01 7.66318e+01 -9.10333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43678e+04 -1.52472e+04 -1.25371e+05 3.14696e+04 -9.39014e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 -1.40434e+01 2.05890e-04 DD step 6765499 load imb.: force 25.5% Step Time Lambda 6765500 135310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98295e+03 1.22859e+04 2.74492e+01 5.34085e+01 -9.10761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54194e+04 -1.52424e+04 -1.26388e+05 3.14821e+04 -9.49061e+04 Temperature Pressure (bar) Constr. rmsd 3.01141e+02 -3.96069e+01 1.89507e-04 DD step 6765999 load imb.: force 21.9% Step Time Lambda 6766000 135320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92829e+03 1.21069e+04 2.65389e+01 5.99020e+01 -9.19388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45450e+04 -1.51229e+04 -1.26485e+05 3.15330e+04 -9.49520e+04 Temperature Pressure (bar) Constr. rmsd 3.01629e+02 -5.42815e+01 2.07576e-04 DD step 6766499 load imb.: force 20.8% Step Time Lambda 6766500 135330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84504e+03 1.21520e+04 4.00325e+01 5.44463e+01 -9.09459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47846e+04 -1.52507e+04 -1.25890e+05 3.14851e+04 -9.44046e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 1.25343e+01 1.91524e-04 DD step 6766999 load imb.: force 21.2% Step Time Lambda 6767000 135340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09559e+03 1.22729e+04 2.71255e+01 6.53797e+01 -9.13634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47610e+04 -1.52803e+04 -1.25944e+05 3.14270e+04 -9.45166e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 3.41306e+01 2.13161e-04 DD step 6767499 load imb.: force 20.4% Step Time Lambda 6767500 135350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06521e+03 1.24259e+04 3.06271e+01 5.95264e+01 -9.06163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48283e+04 -1.52697e+04 -1.25133e+05 3.18882e+04 -9.32448e+04 Temperature Pressure (bar) Constr. rmsd 3.05026e+02 1.35357e+01 1.93695e-04 DD step 6767999 load imb.: force 22.3% Step Time Lambda 6768000 135360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94321e+03 1.20502e+04 3.04165e+01 5.14109e+01 -9.10027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39160e+04 -1.50231e+04 -1.24867e+05 3.12146e+04 -9.36519e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 -8.54619e+01 2.00599e-04 DD step 6768499 load imb.: force 20.3% Step Time Lambda 6768500 135370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19525e+03 1.22374e+04 4.75036e+01 7.69206e+01 -9.11506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50451e+04 -1.52105e+04 -1.25849e+05 3.13094e+04 -9.45397e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 -2.48104e+01 1.98923e-04 DD step 6768999 load imb.: force 22.8% Step Time Lambda 6769000 135380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98799e+03 1.22669e+04 4.10743e+01 7.81274e+01 -9.12708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50563e+04 -1.52227e+04 -1.26176e+05 3.14900e+04 -9.46857e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 4.71717e+01 1.96077e-04 DD step 6769499 load imb.: force 19.4% Step Time Lambda 6769500 135390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10178e+03 1.23785e+04 4.12416e+01 6.56064e+01 -9.11621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46404e+04 -1.52857e+04 -1.25501e+05 3.07342e+04 -9.47668e+04 Temperature Pressure (bar) Constr. rmsd 2.93988e+02 1.54822e+01 1.91120e-04 DD step 6769999 load imb.: force 19.6% Step Time Lambda 6770000 135400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03019e+03 1.20543e+04 2.36785e+01 7.25415e+01 -9.14399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44631e+04 -1.52173e+04 -1.25940e+05 3.11503e+04 -9.47892e+04 Temperature Pressure (bar) Constr. rmsd 2.97968e+02 -1.08485e+01 1.92452e-04 DD step 6770499 load imb.: force 25.2% Step Time Lambda 6770500 135410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01541e+03 1.23251e+04 3.09446e+01 6.84647e+01 -9.10499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53137e+04 -1.52289e+04 -1.26153e+05 3.13600e+04 -9.47926e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 7.50219e+01 1.96951e-04 DD step 6770999 load imb.: force 20.9% Step Time Lambda 6771000 135420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02096e+03 1.22492e+04 2.67476e+01 8.26009e+01 -9.05779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47322e+04 -1.52478e+04 -1.25178e+05 3.11929e+04 -9.39854e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 -2.65018e+01 1.99976e-04 DD step 6771499 load imb.: force 22.9% Step Time Lambda 6771500 135430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27929e+03 1.21661e+04 2.40737e+01 7.54125e+01 -9.02928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53808e+04 -1.53864e+04 -1.25515e+05 3.10823e+04 -9.44328e+04 Temperature Pressure (bar) Constr. rmsd 2.97317e+02 -8.36404e+01 1.97777e-04 DD step 6771999 load imb.: force 17.1% Step Time Lambda 6772000 135440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93007e+03 1.22935e+04 3.20393e+01 5.31681e+01 -9.10060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50364e+04 -1.52030e+04 -1.25937e+05 3.11557e+04 -9.47810e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 -2.06769e+01 1.82595e-04 DD step 6772499 load imb.: force 17.5% Step Time Lambda 6772500 135450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98407e+03 1.23528e+04 1.82332e+01 5.59335e+01 -9.13194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50618e+04 -1.52530e+04 -1.26223e+05 3.12621e+04 -9.49610e+04 Temperature Pressure (bar) Constr. rmsd 2.99037e+02 -6.08840e+00 2.04099e-04 DD step 6772999 load imb.: force 20.0% Step Time Lambda 6773000 135460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03911e+03 1.22567e+04 4.29043e+01 6.67245e+01 -9.06518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45720e+04 -1.52321e+04 -1.25050e+05 3.10504e+04 -9.40001e+04 Temperature Pressure (bar) Constr. rmsd 2.97012e+02 -2.08928e+00 1.85720e-04 DD step 6773499 load imb.: force 21.6% Step Time Lambda 6773500 135470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05699e+03 1.23930e+04 4.62413e+01 7.27098e+01 -9.08503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47362e+04 -1.53265e+04 -1.25344e+05 3.16781e+04 -9.36659e+04 Temperature Pressure (bar) Constr. rmsd 3.03017e+02 1.52593e+01 1.94000e-04 DD step 6773999 load imb.: force 25.7% Step Time Lambda 6774000 135480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19063e+03 1.23530e+04 2.94438e+01 5.55236e+01 -9.09644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52069e+04 -1.53568e+04 -1.25900e+05 3.08741e+04 -9.50254e+04 Temperature Pressure (bar) Constr. rmsd 2.95326e+02 -8.28702e+00 2.04031e-04 DD step 6774499 load imb.: force 24.4% Step Time Lambda 6774500 135490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09375e+03 1.21721e+04 3.25968e+01 6.83015e+01 -9.09490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49209e+04 -1.53423e+04 -1.25845e+05 3.17144e+04 -9.41310e+04 Temperature Pressure (bar) Constr. rmsd 3.03364e+02 3.52115e+01 1.93824e-04 DD step 6774999 load imb.: force 24.9% Step Time Lambda 6775000 135500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17794e+03 1.20562e+04 3.28512e+01 5.79874e+01 -9.10424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47764e+04 -1.51940e+04 -1.25688e+05 3.13660e+04 -9.43218e+04 Temperature Pressure (bar) Constr. rmsd 3.00031e+02 8.34893e+01 1.97478e-04 DD step 6775499 load imb.: force 20.8% Step Time Lambda 6775500 135510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07567e+03 1.22214e+04 2.66305e+01 5.26655e+01 -9.13217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48657e+04 -1.51699e+04 -1.25981e+05 3.14644e+04 -9.45165e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 9.97260e+01 2.04540e-04 DD step 6775999 load imb.: force 18.2% Step Time Lambda 6776000 135520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12213e+03 1.23024e+04 2.41940e+01 5.67105e+01 -9.09411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52963e+04 -1.54475e+04 -1.26179e+05 3.11449e+04 -9.50345e+04 Temperature Pressure (bar) Constr. rmsd 2.97916e+02 -2.39415e+01 1.92616e-04 DD step 6776499 load imb.: force 24.0% Step Time Lambda 6776500 135530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05194e+03 1.23656e+04 2.42902e+01 6.05131e+01 -9.12373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50983e+04 -1.54410e+04 -1.26274e+05 3.15360e+04 -9.47383e+04 Temperature Pressure (bar) Constr. rmsd 3.01657e+02 -1.14841e+01 2.18302e-04 DD step 6776999 load imb.: force 17.0% Step Time Lambda 6777000 135540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15044e+03 1.22310e+04 2.40319e+01 5.28456e+01 -9.11855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50696e+04 -1.53826e+04 -1.26179e+05 3.16705e+04 -9.45088e+04 Temperature Pressure (bar) Constr. rmsd 3.02944e+02 -9.74226e+00 1.88974e-04 DD step 6777499 load imb.: force 23.2% Step Time Lambda 6777500 135550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99839e+03 1.22281e+04 2.87020e+01 5.17928e+01 -9.11482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49008e+04 -1.52077e+04 -1.25950e+05 3.12189e+04 -9.47307e+04 Temperature Pressure (bar) Constr. rmsd 2.98624e+02 3.84699e+01 1.83663e-04 DD step 6777999 load imb.: force 17.6% Step Time Lambda 6778000 135560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01737e+03 1.20571e+04 2.65188e+01 5.08744e+01 -9.15147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41387e+04 -1.51105e+04 -1.25612e+05 3.14027e+04 -9.42093e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 -1.52110e+01 2.01358e-04 DD step 6778499 load imb.: force 19.7% Step Time Lambda 6778500 135570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20669e+03 1.23488e+04 2.08267e+01 6.93613e+01 -9.12145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51197e+04 -1.53834e+04 -1.26072e+05 3.15163e+04 -9.45556e+04 Temperature Pressure (bar) Constr. rmsd 3.01469e+02 6.75461e+01 1.92627e-04 DD step 6778999 load imb.: force 17.4% Step Time Lambda 6779000 135580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12447e+03 1.20863e+04 2.95428e+01 5.19871e+01 -9.12251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47848e+04 -1.53183e+04 -1.26036e+05 3.13058e+04 -9.47301e+04 Temperature Pressure (bar) Constr. rmsd 2.99455e+02 -2.33132e+01 1.90461e-04 DD step 6779499 load imb.: force 18.7% Step Time Lambda 6779500 135590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10245e+03 1.23038e+04 3.07074e+01 6.00112e+01 -9.19795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48837e+04 -1.52184e+04 -1.26585e+05 3.14687e+04 -9.51159e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 -6.34677e+01 1.91615e-04 DD step 6779999 load imb.: force 24.3% Step Time Lambda 6780000 135600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88852e+03 1.20526e+04 2.17634e+01 5.92101e+01 -9.08573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52350e+04 -1.53767e+04 -1.26447e+05 3.12296e+04 -9.52173e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 8.37692e+01 2.00894e-04 DD step 6780499 load imb.: force 18.4% Step Time Lambda 6780500 135610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16985e+03 1.21041e+04 2.92806e+01 4.19679e+01 -9.13681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44874e+04 -1.53172e+04 -1.25828e+05 3.14619e+04 -9.43657e+04 Temperature Pressure (bar) Constr. rmsd 3.00948e+02 -1.15073e+02 2.02265e-04 DD step 6780999 load imb.: force 18.1% Step Time Lambda 6781000 135620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07724e+03 1.22427e+04 3.01895e+01 7.14581e+01 -9.06066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54864e+04 -1.52820e+04 -1.25953e+05 3.12812e+04 -9.46721e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 -6.64723e+01 2.01665e-04 DD step 6781499 load imb.: force 18.0% Step Time Lambda 6781500 135630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03263e+03 1.23796e+04 1.58770e+01 6.57820e+01 -9.11947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51295e+04 -1.53901e+04 -1.26220e+05 3.16066e+04 -9.46138e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 3.22161e+01 1.81483e-04 DD step 6781999 load imb.: force 21.6% Step Time Lambda 6782000 135640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97749e+03 1.22123e+04 1.65168e+01 8.32287e+01 -9.12536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50137e+04 -1.51856e+04 -1.26163e+05 3.14296e+04 -9.47337e+04 Temperature Pressure (bar) Constr. rmsd 3.00639e+02 -3.95347e+01 1.91234e-04 DD step 6782499 load imb.: force 19.1% Step Time Lambda 6782500 135650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25194e+03 1.22138e+04 4.11492e+01 7.97831e+01 -9.10592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47207e+04 -1.53222e+04 -1.25515e+05 3.10268e+04 -9.44885e+04 Temperature Pressure (bar) Constr. rmsd 2.96787e+02 2.86347e+00 1.93438e-04 DD step 6782999 load imb.: force 19.2% Step Time Lambda 6783000 135660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09622e+03 1.21557e+04 2.22888e+01 5.96914e+01 -9.12253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43087e+04 -1.52162e+04 -1.25416e+05 3.13847e+04 -9.40316e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 5.88806e+01 1.98245e-04 DD step 6783499 load imb.: force 23.5% Step Time Lambda 6783500 135670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99656e+03 1.21900e+04 2.35188e+01 6.05598e+01 -9.13228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36947e+04 -1.50920e+04 -1.24839e+05 3.12514e+04 -9.35875e+04 Temperature Pressure (bar) Constr. rmsd 2.98935e+02 -1.21294e+01 1.93313e-04 DD step 6783999 load imb.: force 23.0% Step Time Lambda 6784000 135680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26648e+03 1.25548e+04 2.57974e+01 7.30256e+01 -9.08346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49133e+04 -1.54146e+04 -1.25242e+05 3.10999e+04 -9.41425e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 -4.40265e+00 1.93414e-04 DD step 6784499 load imb.: force 20.3% Step Time Lambda 6784500 135690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08294e+03 1.20784e+04 2.35746e+01 6.80219e+01 -9.12319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49051e+04 -1.51877e+04 -1.26072e+05 3.14964e+04 -9.45754e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 -1.21048e+01 1.85627e-04 DD step 6784999 load imb.: force 27.2% Step Time Lambda 6785000 135700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98743e+03 1.21820e+04 3.09282e+01 6.32335e+01 -9.10437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41721e+04 -1.51264e+04 -1.25079e+05 3.15939e+04 -9.34846e+04 Temperature Pressure (bar) Constr. rmsd 3.02211e+02 -2.13600e+01 1.99608e-04 DD step 6785499 load imb.: force 27.5% Step Time Lambda 6785500 135710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99877e+03 1.22290e+04 3.44116e+01 8.56688e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44970e+04 -1.52884e+04 -1.25495e+05 3.16061e+04 -9.38887e+04 Temperature Pressure (bar) Constr. rmsd 3.02328e+02 -7.13438e+01 1.88156e-04 DD step 6785999 load imb.: force 21.7% Step Time Lambda 6786000 135720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07025e+03 1.23440e+04 4.10367e+01 6.34014e+01 -9.11071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49307e+04 -1.53502e+04 -1.25869e+05 3.16056e+04 -9.42637e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 2.65559e+01 1.94853e-04 DD step 6786499 load imb.: force 22.0% Step Time Lambda 6786500 135730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08911e+03 1.22580e+04 3.00919e+01 8.22864e+01 -9.09525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47859e+04 -1.52981e+04 -1.25577e+05 3.16989e+04 -9.38781e+04 Temperature Pressure (bar) Constr. rmsd 3.03215e+02 -3.77619e+01 1.94375e-04 DD step 6786999 load imb.: force 19.7% Step Time Lambda 6787000 135740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96121e+03 1.23518e+04 2.47637e+01 5.93982e+01 -9.07883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51368e+04 -1.52744e+04 -1.25802e+05 3.14809e+04 -9.43214e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 7.64888e+01 1.96171e-04 DD step 6787499 load imb.: force 20.7% Step Time Lambda 6787500 135750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15932e+03 1.20291e+04 3.53256e+01 5.36651e+01 -9.15005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43917e+04 -1.51359e+04 -1.25751e+05 3.13687e+04 -9.43820e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 6.24559e+00 1.98358e-04 DD step 6787999 load imb.: force 18.3% Step Time Lambda 6788000 135760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99319e+03 1.22180e+04 2.22195e+01 6.34395e+01 -9.09278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42460e+04 -1.51974e+04 -1.25074e+05 3.15704e+04 -9.35038e+04 Temperature Pressure (bar) Constr. rmsd 3.01987e+02 -3.97667e+01 1.93848e-04 DD step 6788499 load imb.: force 20.8% Step Time Lambda 6788500 135770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03114e+03 1.20522e+04 3.32323e+01 7.17855e+01 -9.07319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46956e+04 -1.53572e+04 -1.25596e+05 3.14319e+04 -9.41644e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 -4.73431e+01 1.97826e-04 DD step 6788999 load imb.: force 20.1% Step Time Lambda 6789000 135780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01496e+03 1.23700e+04 1.71438e+01 4.18941e+01 -9.10171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50963e+04 -1.53601e+04 -1.26030e+05 3.20086e+04 -9.40209e+04 Temperature Pressure (bar) Constr. rmsd 3.06178e+02 1.70801e+01 1.90640e-04 DD step 6789499 load imb.: force 20.9% Step Time Lambda 6789500 135790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11292e+03 1.23075e+04 3.39841e+01 5.33133e+01 -9.13492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51551e+04 -1.53990e+04 -1.26396e+05 3.15724e+04 -9.48233e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 1.00705e+02 1.96701e-04 DD step 6789999 load imb.: force 19.9% Step Time Lambda 6790000 135800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02467e+03 1.22564e+04 4.00624e+01 7.35688e+01 -9.06512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46283e+04 -1.51354e+04 -1.25020e+05 3.14372e+04 -9.35830e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 -4.92558e+01 2.04380e-04 DD step 6790499 load imb.: force 20.3% Step Time Lambda 6790500 135810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90975e+03 1.23254e+04 1.94926e+01 7.42259e+01 -9.10433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47742e+04 -1.52528e+04 -1.25741e+05 3.19582e+04 -9.37831e+04 Temperature Pressure (bar) Constr. rmsd 3.05696e+02 -8.45825e+01 2.08214e-04 DD step 6790999 load imb.: force 18.9% Step Time Lambda 6791000 135820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98299e+03 1.22410e+04 3.27510e+01 5.34768e+01 -9.05455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42560e+04 -1.51360e+04 -1.24627e+05 3.13075e+04 -9.33196e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 -5.41035e-01 1.95969e-04 DD step 6791499 load imb.: force 18.5% Step Time Lambda 6791500 135830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95690e+03 1.24779e+04 2.95593e+01 9.11271e+01 -9.13167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46418e+04 -1.53597e+04 -1.25763e+05 3.12368e+04 -9.45260e+04 Temperature Pressure (bar) Constr. rmsd 2.98795e+02 6.79655e+01 1.86626e-04 DD step 6791999 load imb.: force 21.4% Step Time Lambda 6792000 135840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14134e+03 1.24889e+04 3.03432e+01 7.12271e+01 -9.13158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50397e+04 -1.54308e+04 -1.26054e+05 3.14109e+04 -9.46435e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 -6.47590e+01 1.93434e-04 DD step 6792499 load imb.: force 19.4% Step Time Lambda 6792500 135850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05376e+03 1.22542e+04 2.99068e+01 4.36486e+01 -9.06026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49985e+04 -1.52000e+04 -1.25420e+05 3.10121e+04 -9.44076e+04 Temperature Pressure (bar) Constr. rmsd 2.96646e+02 7.66401e+01 1.88675e-04 DD step 6792999 load imb.: force 19.6% Step Time Lambda 6793000 135860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28961e+03 1.22823e+04 2.23962e+01 5.95188e+01 -9.09376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47358e+04 -1.53756e+04 -1.25395e+05 3.12483e+04 -9.41469e+04 Temperature Pressure (bar) Constr. rmsd 2.98905e+02 1.70131e+01 2.03683e-04 DD step 6793499 load imb.: force 22.4% Step Time Lambda 6793500 135870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10148e+03 1.22401e+04 3.15111e+01 7.56808e+01 -9.09888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50104e+04 -1.52956e+04 -1.25846e+05 3.15390e+04 -9.43070e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 5.68848e+01 1.95221e-04 DD step 6793999 load imb.: force 18.8% Step Time Lambda 6794000 135880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03455e+03 1.20387e+04 3.42096e+01 4.43415e+01 -9.13888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39986e+04 -1.52094e+04 -1.25445e+05 3.15829e+04 -9.38620e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 -7.77228e+01 1.95686e-04 DD step 6794499 load imb.: force 21.4% Step Time Lambda 6794500 135890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30642e+03 1.21268e+04 3.57911e+01 6.85837e+01 -9.10046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44006e+04 -1.52020e+04 -1.25070e+05 3.15124e+04 -9.35573e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 3.08542e+01 1.90490e-04 DD step 6794999 load imb.: force 21.9% Step Time Lambda 6795000 135900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20801e+03 1.22870e+04 2.36390e+01 8.08376e+01 -9.10836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47541e+04 -1.53705e+04 -1.25609e+05 3.18519e+04 -9.37568e+04 Temperature Pressure (bar) Constr. rmsd 3.04679e+02 8.44002e+01 1.99887e-04 DD step 6795499 load imb.: force 24.6% Step Time Lambda 6795500 135910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10707e+03 1.19881e+04 3.25834e+01 6.18546e+01 -9.06701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51191e+04 -1.52735e+04 -1.25873e+05 3.14841e+04 -9.43890e+04 Temperature Pressure (bar) Constr. rmsd 3.01161e+02 -9.15940e+00 1.96791e-04 DD step 6795999 load imb.: force 17.9% Step Time Lambda 6796000 135920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93782e+03 1.22849e+04 2.71163e+01 5.24795e+01 -9.02601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51407e+04 -1.52117e+04 -1.25310e+05 3.14278e+04 -9.38824e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 -6.56225e+00 1.92878e-04 DD step 6796499 load imb.: force 21.2% Step Time Lambda 6796500 135930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13647e+03 1.22985e+04 1.82531e+01 7.98127e+01 -9.13598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48642e+04 -1.52566e+04 -1.25948e+05 3.13678e+04 -9.45798e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 2.68987e+01 1.86523e-04 DD step 6796999 load imb.: force 21.9% Step Time Lambda 6797000 135940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92387e+03 1.21495e+04 1.85932e+01 7.16688e+01 -9.06677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48005e+04 -1.50886e+04 -1.25393e+05 3.16457e+04 -9.37475e+04 Temperature Pressure (bar) Constr. rmsd 3.02706e+02 -1.02961e+01 2.08888e-04 DD step 6797499 load imb.: force 23.3% Step Time Lambda 6797500 135950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01621e+03 1.23694e+04 3.33012e+01 5.11673e+01 -9.06250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47049e+04 -1.54729e+04 -1.25333e+05 3.16672e+04 -9.36654e+04 Temperature Pressure (bar) Constr. rmsd 3.02913e+02 -9.93834e+01 2.09710e-04 DD step 6797999 load imb.: force 26.1% Step Time Lambda 6798000 135960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15697e+03 1.21533e+04 3.77743e+01 6.21571e+01 -9.12833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44532e+04 -1.52333e+04 -1.25559e+05 3.15842e+04 -9.39753e+04 Temperature Pressure (bar) Constr. rmsd 3.02118e+02 -7.22231e+01 1.98735e-04 DD step 6798499 load imb.: force 26.2% Step Time Lambda 6798500 135970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05151e+03 1.21376e+04 2.96741e+01 6.36272e+01 -9.08715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46829e+04 -1.51479e+04 -1.25420e+05 3.14488e+04 -9.39710e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 -3.16475e+01 1.91931e-04 DD step 6798999 load imb.: force 25.2% Step Time Lambda 6799000 135980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04713e+03 1.25060e+04 2.46170e+01 5.83480e+01 -9.08436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55243e+04 -1.54460e+04 -1.26178e+05 3.17098e+04 -9.44680e+04 Temperature Pressure (bar) Constr. rmsd 3.03320e+02 -1.58770e+01 1.84559e-04 DD step 6799499 load imb.: force 18.9% Step Time Lambda 6799500 135990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93847e+03 1.21740e+04 2.71764e+01 6.05839e+01 -9.12521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46608e+04 -1.51650e+04 -1.25878e+05 3.12148e+04 -9.46629e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 4.44194e+01 1.85088e-04 DD step 6799999 load imb.: force 21.1% Step Time Lambda 6800000 136000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96688e+03 1.22831e+04 3.03462e+01 7.56415e+01 -9.08942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50706e+04 -1.52443e+04 -1.25853e+05 3.13501e+04 -9.45031e+04 Temperature Pressure (bar) Constr. rmsd 2.99879e+02 -1.78325e+00 1.84942e-04 DD step 6800499 load imb.: force 22.7% Step Time Lambda 6800500 136010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95573e+03 1.21630e+04 2.13275e+01 7.29480e+01 -9.06341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49606e+04 -1.51702e+04 -1.25552e+05 3.13747e+04 -9.41771e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 3.93899e+01 1.90380e-04 DD step 6800999 load imb.: force 20.1% Step Time Lambda 6801000 136020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12698e+03 1.21602e+04 1.81521e+01 7.86410e+01 -9.05649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44556e+04 -1.52051e+04 -1.24842e+05 3.12137e+04 -9.36280e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 1.02715e+01 1.98072e-04 DD step 6801499 load imb.: force 19.0% Step Time Lambda 6801500 136030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10162e+03 1.21377e+04 2.51471e+01 4.14252e+01 -9.07285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46495e+04 -1.52546e+04 -1.25327e+05 3.12069e+04 -9.41197e+04 Temperature Pressure (bar) Constr. rmsd 2.98509e+02 -2.48966e+01 1.98404e-04 DD step 6801999 load imb.: force 20.3% Step Time Lambda 6802000 136040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89926e+03 1.21728e+04 4.30998e+01 6.50280e+01 -9.06592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47087e+04 -1.50352e+04 -1.25223e+05 3.14259e+04 -9.37970e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 7.44138e+01 1.95472e-04 DD step 6802499 load imb.: force 21.6% Step Time Lambda 6802500 136050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15043e+03 1.23921e+04 3.01446e+01 5.48943e+01 -9.07619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53470e+04 -1.53118e+04 -1.25793e+05 3.16628e+04 -9.41304e+04 Temperature Pressure (bar) Constr. rmsd 3.02870e+02 -7.91354e+00 2.04685e-04 DD step 6802999 load imb.: force 22.7% Step Time Lambda 6803000 136060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98270e+03 1.23377e+04 2.75185e+01 7.86799e+01 -9.06300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48506e+04 -1.52803e+04 -1.25334e+05 3.16734e+04 -9.36608e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 -9.42771e+00 2.12474e-04 DD step 6803499 load imb.: force 23.1% Step Time Lambda 6803500 136070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89532e+03 1.22070e+04 2.17231e+01 6.23957e+01 -9.11879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44967e+04 -1.52081e+04 -1.25706e+05 3.13731e+04 -9.43332e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 8.38579e+01 1.96007e-04 DD step 6803999 load imb.: force 25.5% Step Time Lambda 6804000 136080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94934e+03 1.22092e+04 2.08488e+01 7.35116e+01 -9.12627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46242e+04 -1.51464e+04 -1.25780e+05 3.11236e+04 -9.46567e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 1.07714e+02 2.01752e-04 DD step 6804499 load imb.: force 21.1% Step Time Lambda 6804500 136090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96329e+03 1.21513e+04 2.16738e+01 7.88543e+01 -9.07567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.51972e+04 -1.25154e+05 3.14091e+04 -9.37454e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 -6.37348e+00 2.07078e-04 DD step 6804999 load imb.: force 17.3% Step Time Lambda 6805000 136100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99257e+03 1.23225e+04 2.00365e+01 4.21589e+01 -9.07035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49723e+04 -1.52444e+04 -1.25543e+05 3.18096e+04 -9.37333e+04 Temperature Pressure (bar) Constr. rmsd 3.04274e+02 -5.92818e+01 2.03686e-04 DD step 6805499 load imb.: force 25.8% Step Time Lambda 6805500 136110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07580e+03 1.22316e+04 3.64905e+01 6.72162e+01 -9.07440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46549e+04 -1.53160e+04 -1.25304e+05 3.14747e+04 -9.38291e+04 Temperature Pressure (bar) Constr. rmsd 3.01071e+02 -3.56700e+01 1.90683e-04 DD step 6805999 load imb.: force 19.8% Step Time Lambda 6806000 136120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22583e+03 1.23627e+04 3.17162e+01 6.02050e+01 -9.10497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49486e+04 -1.53169e+04 -1.25635e+05 3.19641e+04 -9.36706e+04 Temperature Pressure (bar) Constr. rmsd 3.05752e+02 -1.09345e+01 2.04467e-04 DD step 6806499 load imb.: force 21.5% Step Time Lambda 6806500 136130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29192e+03 1.21282e+04 2.57060e+01 6.45831e+01 -9.13710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44811e+04 -1.52451e+04 -1.25587e+05 3.18277e+04 -9.37592e+04 Temperature Pressure (bar) Constr. rmsd 3.04447e+02 -2.50025e+01 2.03505e-04 DD step 6806999 load imb.: force 24.8% Step Time Lambda 6807000 136140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00460e+03 1.21548e+04 2.76212e+01 6.03937e+01 -9.14034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46777e+04 -1.50984e+04 -1.25932e+05 3.14568e+04 -9.44752e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 -1.50741e+02 1.86037e-04 DD step 6807499 load imb.: force 23.6% Step Time Lambda 6807500 136150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08252e+03 1.24071e+04 3.02601e+01 7.29387e+01 -9.10858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49709e+04 -1.52677e+04 -1.25732e+05 3.13824e+04 -9.43492e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 1.85605e+01 2.09026e-04 DD step 6807999 load imb.: force 21.2% Step Time Lambda 6808000 136160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02003e+03 1.21232e+04 3.19984e+01 5.46103e+01 -9.09207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45644e+04 -1.50408e+04 -1.25296e+05 3.13883e+04 -9.39078e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 -1.98448e+01 1.94154e-04 DD step 6808499 load imb.: force 19.9% Step Time Lambda 6808500 136170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10372e+03 1.21974e+04 2.70609e+01 4.34805e+01 -9.15712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40428e+04 -1.52080e+04 -1.25450e+05 3.16109e+04 -9.38395e+04 Temperature Pressure (bar) Constr. rmsd 3.02374e+02 -5.22590e+01 2.01912e-04 DD step 6808999 load imb.: force 19.9% Step Time Lambda 6809000 136180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26881e+03 1.22998e+04 2.99801e+01 6.23461e+01 -9.12889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52436e+04 -1.54070e+04 -1.26279e+05 3.15320e+04 -9.47465e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 4.56638e+01 1.94470e-04 DD step 6809499 load imb.: force 24.8% Step Time Lambda 6809500 136190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40285e+03 1.22222e+04 2.10016e+01 5.19527e+01 -9.09662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46908e+04 -1.52783e+04 -1.25237e+05 3.14666e+04 -9.37707e+04 Temperature Pressure (bar) Constr. rmsd 3.00993e+02 -7.53123e+01 1.98244e-04 DD step 6809999 load imb.: force 18.9% Step Time Lambda 6810000 136200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96877e+03 1.19207e+04 4.24422e+01 7.44519e+01 -9.11215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39004e+04 -1.50929e+04 -1.25109e+05 3.13418e+04 -9.37668e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 2.83178e+01 1.94815e-04 DD step 6810499 load imb.: force 17.9% Step Time Lambda 6810500 136210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10509e+03 1.21547e+04 4.53407e+01 4.00432e+01 -9.10522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50995e+04 -1.53738e+04 -1.26180e+05 3.09478e+04 -9.52325e+04 Temperature Pressure (bar) Constr. rmsd 2.96031e+02 -7.80828e+01 1.98858e-04 DD step 6810999 load imb.: force 23.3% Step Time Lambda 6811000 136220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06539e+03 1.22556e+04 3.31196e+01 6.00362e+01 -9.09479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43568e+04 -1.50796e+04 -1.24970e+05 3.11076e+04 -9.38625e+04 Temperature Pressure (bar) Constr. rmsd 2.97560e+02 4.63263e+01 2.00635e-04 DD step 6811499 load imb.: force 19.6% Step Time Lambda 6811500 136230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11881e+03 1.22864e+04 3.97035e+01 4.78599e+01 -9.13157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44907e+04 -1.53604e+04 -1.25674e+05 3.12501e+04 -9.44241e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 -1.08539e+02 2.09148e-04 DD step 6811999 load imb.: force 19.9% Step Time Lambda 6812000 136240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10332e+03 1.22166e+04 3.28246e+01 3.63079e+01 -9.10087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47637e+04 -1.52281e+04 -1.25611e+05 3.12611e+04 -9.43503e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 3.92419e+01 1.96941e-04 DD step 6812499 load imb.: force 20.9% Step Time Lambda 6812500 136250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17718e+03 1.21984e+04 2.05183e+01 6.17303e+01 -9.10807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50556e+04 -1.52604e+04 -1.25939e+05 3.16809e+04 -9.42579e+04 Temperature Pressure (bar) Constr. rmsd 3.03043e+02 2.07465e+01 2.00251e-04 DD step 6812999 load imb.: force 19.8% Step Time Lambda 6813000 136260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95524e+03 1.23132e+04 2.68272e+01 5.05956e+01 -9.11490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54364e+04 -1.55753e+04 -1.26815e+05 3.10577e+04 -9.57571e+04 Temperature Pressure (bar) Constr. rmsd 2.97082e+02 -3.30722e+01 1.99430e-04 DD step 6813499 load imb.: force 22.8% Step Time Lambda 6813500 136270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22122e+03 1.21950e+04 2.61986e+01 7.97727e+01 -9.16680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45993e+04 -1.52537e+04 -1.25999e+05 3.13347e+04 -9.46641e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 8.23696e+01 2.02163e-04 DD step 6813999 load imb.: force 18.7% Step Time Lambda 6814000 136280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22400e+03 1.20396e+04 2.16352e+01 6.03067e+01 -9.05804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43032e+04 -1.51939e+04 -1.24732e+05 3.14775e+04 -9.32544e+04 Temperature Pressure (bar) Constr. rmsd 3.01098e+02 1.40388e+02 1.96508e-04 DD step 6814499 load imb.: force 17.8% Step Time Lambda 6814500 136290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00051e+03 1.21298e+04 3.24737e+01 6.08659e+01 -9.15056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42509e+04 -1.50716e+04 -1.25605e+05 3.12841e+04 -9.43205e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 -6.24170e-01 1.88871e-04 DD step 6814999 load imb.: force 24.2% Step Time Lambda 6815000 136300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95340e+03 1.21332e+04 2.62500e+01 5.58703e+01 -9.10166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48384e+04 -1.52677e+04 -1.25954e+05 3.16486e+04 -9.43053e+04 Temperature Pressure (bar) Constr. rmsd 3.02734e+02 -8.52372e+01 1.99016e-04 DD step 6815499 load imb.: force 20.1% Step Time Lambda 6815500 136310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14250e+03 1.21275e+04 2.78610e+01 4.96493e+01 -9.14857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44806e+04 -1.52416e+04 -1.25860e+05 3.16122e+04 -9.42482e+04 Temperature Pressure (bar) Constr. rmsd 3.02386e+02 1.02989e+01 2.01007e-04 DD step 6815999 load imb.: force 20.5% Step Time Lambda 6816000 136320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14257e+03 1.23868e+04 2.44223e+01 6.21647e+01 -9.13611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51745e+04 -1.54453e+04 -1.26365e+05 3.10220e+04 -9.53430e+04 Temperature Pressure (bar) Constr. rmsd 2.96741e+02 -1.47836e+02 1.99392e-04 DD step 6816499 load imb.: force 18.6% Step Time Lambda 6816500 136330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98977e+03 1.24126e+04 4.24683e+01 5.28843e+01 -9.14846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52811e+04 -1.53455e+04 -1.26613e+05 3.12045e+04 -9.54090e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 -2.75581e+01 1.93823e-04 DD step 6816999 load imb.: force 17.9% Step Time Lambda 6817000 136340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09030e+03 1.23976e+04 2.99582e+01 9.21207e+01 -9.12225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54777e+04 -1.53250e+04 -1.26415e+05 3.14443e+04 -9.49709e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 4.41807e+01 1.95674e-04 DD step 6817499 load imb.: force 19.7% Step Time Lambda 6817500 136350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97983e+03 1.23474e+04 3.58047e+01 7.18020e+01 -9.11550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45747e+04 -1.52585e+04 -1.25553e+05 3.18404e+04 -9.37130e+04 Temperature Pressure (bar) Constr. rmsd 3.04569e+02 5.18155e+01 1.99205e-04 DD step 6817999 load imb.: force 23.5% Step Time Lambda 6818000 136360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95751e+03 1.22944e+04 3.43037e+01 6.59246e+01 -9.09959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47194e+04 -1.51701e+04 -1.25533e+05 3.10882e+04 -9.44451e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 4.58960e+00 1.99692e-04 DD step 6818499 load imb.: force 19.5% Step Time Lambda 6818500 136370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89583e+03 1.22125e+04 2.15322e+01 7.29992e+01 -9.12470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46833e+04 -1.52992e+04 -1.26027e+05 3.12978e+04 -9.47289e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 1.70796e+01 1.96505e-04 DD step 6818999 load imb.: force 22.8% Step Time Lambda 6819000 136380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09394e+03 1.22807e+04 2.29582e+01 8.32983e+01 -9.11698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47593e+04 -1.53058e+04 -1.25754e+05 3.11718e+04 -9.45822e+04 Temperature Pressure (bar) Constr. rmsd 2.98173e+02 -5.46157e+01 1.99768e-04 DD step 6819499 load imb.: force 23.0% Step Time Lambda 6819500 136390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97720e+03 1.22429e+04 4.86037e+01 5.29157e+01 -9.11539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42739e+04 -1.51218e+04 -1.25228e+05 3.16707e+04 -9.35573e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 6.97702e+01 1.94114e-04 DD step 6819999 load imb.: force 22.5% Step Time Lambda 6820000 136400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05396e+03 1.23598e+04 3.70954e+01 5.88596e+01 -9.06584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52995e+04 -1.52623e+04 -1.25710e+05 3.15244e+04 -9.41861e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 -4.51374e+01 1.96602e-04 DD step 6820499 load imb.: force 22.3% Step Time Lambda 6820500 136410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17578e+03 1.20052e+04 4.18189e+01 6.63552e+01 -9.08766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43647e+04 -1.51465e+04 -1.25099e+05 3.16784e+04 -9.34203e+04 Temperature Pressure (bar) Constr. rmsd 3.03019e+02 -3.50370e+01 1.96160e-04 DD step 6820999 load imb.: force 21.1% Step Time Lambda 6821000 136420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14755e+03 1.23600e+04 3.45052e+01 5.37971e+01 -9.09889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51226e+04 -1.52694e+04 -1.25785e+05 3.14950e+04 -9.42901e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 -2.65901e+01 2.06618e-04 DD step 6821499 load imb.: force 24.5% Step Time Lambda 6821500 136430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17075e+03 1.23860e+04 2.70722e+01 4.99900e+01 -9.08130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50474e+04 -1.54215e+04 -1.25648e+05 3.14922e+04 -9.41559e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 -7.82997e+01 2.07597e-04 DD step 6821999 load imb.: force 20.9% Step Time Lambda 6822000 136440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87298e+03 1.22443e+04 3.53484e+01 6.86590e+01 -9.06707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49193e+04 -1.52766e+04 -1.25645e+05 3.15865e+04 -9.40587e+04 Temperature Pressure (bar) Constr. rmsd 3.02140e+02 3.09601e+01 1.93040e-04 DD step 6822499 load imb.: force 17.1% Step Time Lambda 6822500 136450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06288e+03 1.21648e+04 2.35986e+01 7.27205e+01 -9.10290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50704e+04 -1.52524e+04 -1.26028e+05 3.14109e+04 -9.46170e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 -4.27496e+01 1.89184e-04 DD step 6822999 load imb.: force 18.6% Step Time Lambda 6823000 136460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03958e+03 1.23758e+04 3.31669e+01 7.82973e+01 -9.14261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51345e+04 -1.53348e+04 -1.26369e+05 3.12251e+04 -9.51435e+04 Temperature Pressure (bar) Constr. rmsd 2.98683e+02 -3.37452e+01 1.86541e-04 DD step 6823499 load imb.: force 23.2% Step Time Lambda 6823500 136470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81706e+03 1.24220e+04 2.88850e+01 4.30444e+01 -9.11306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50283e+04 -1.52331e+04 -1.26081e+05 3.11537e+04 -9.49274e+04 Temperature Pressure (bar) Constr. rmsd 2.98000e+02 -6.54487e+00 2.01416e-04 DD step 6823999 load imb.: force 22.9% Step Time Lambda 6824000 136480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02391e+03 1.25899e+04 3.58813e+01 5.15099e+01 -9.16519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52578e+04 -1.53928e+04 -1.26601e+05 3.09802e+04 -9.56211e+04 Temperature Pressure (bar) Constr. rmsd 2.96341e+02 -8.51562e-01 1.97640e-04 DD step 6824499 load imb.: force 20.6% Step Time Lambda 6824500 136490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09193e+03 1.21852e+04 3.64320e+01 8.92235e+01 -9.10823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47979e+04 -1.52873e+04 -1.25765e+05 3.12793e+04 -9.44853e+04 Temperature Pressure (bar) Constr. rmsd 2.99202e+02 -2.02768e+00 1.89166e-04 DD step 6824999 load imb.: force 25.1% Step Time Lambda 6825000 136500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11976e+03 1.21829e+04 4.45520e+01 5.98366e+01 -9.11210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49800e+04 -1.52985e+04 -1.25992e+05 3.17909e+04 -9.42015e+04 Temperature Pressure (bar) Constr. rmsd 3.04095e+02 -1.74091e+01 2.03038e-04 DD step 6825499 load imb.: force 24.5% Step Time Lambda 6825500 136510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17876e+03 1.22303e+04 4.53639e+01 7.54192e+01 -9.05382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47886e+04 -1.52798e+04 -1.25077e+05 3.14883e+04 -9.35884e+04 Temperature Pressure (bar) Constr. rmsd 3.01201e+02 1.11089e+01 2.03124e-04 DD step 6825999 load imb.: force 23.9% Step Time Lambda 6826000 136520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04257e+03 1.25831e+04 4.15491e+01 5.57893e+01 -9.07315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51767e+04 -1.54850e+04 -1.25670e+05 3.13886e+04 -9.42815e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 6.32131e+01 2.05686e-04 DD step 6826499 load imb.: force 20.7% Step Time Lambda 6826500 136530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13810e+03 1.22076e+04 3.63909e+01 5.58112e+01 -9.10984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48217e+04 -1.51777e+04 -1.25660e+05 3.16949e+04 -9.39651e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 -4.80480e+01 1.83826e-04 DD step 6826999 load imb.: force 27.3% Step Time Lambda 6827000 136540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98133e+03 1.22442e+04 2.75269e+01 5.62935e+01 -9.09776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51992e+04 -1.53239e+04 -1.26191e+05 3.08905e+04 -9.53008e+04 Temperature Pressure (bar) Constr. rmsd 2.95483e+02 -9.46005e+01 2.06293e-04 DD step 6827499 load imb.: force 24.3% Step Time Lambda 6827500 136550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02336e+03 1.23269e+04 3.96648e+01 8.38155e+01 -9.12129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47187e+04 -1.53557e+04 -1.25814e+05 3.16833e+04 -9.41303e+04 Temperature Pressure (bar) Constr. rmsd 3.03066e+02 -4.58955e+01 2.07051e-04 DD step 6827999 load imb.: force 21.4% Step Time Lambda 6828000 136560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96402e+03 1.20558e+04 3.02406e+01 7.69670e+01 -9.07511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42267e+04 -1.51370e+04 -1.24988e+05 3.12329e+04 -9.37550e+04 Temperature Pressure (bar) Constr. rmsd 2.98758e+02 -4.16472e+01 1.93324e-04 DD step 6828499 load imb.: force 21.3% Step Time Lambda 6828500 136570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04349e+03 1.21210e+04 4.57332e+01 7.33106e+01 -9.10916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48700e+04 -1.51902e+04 -1.25868e+05 3.09226e+04 -9.49457e+04 Temperature Pressure (bar) Constr. rmsd 2.95790e+02 5.32882e+00 1.97383e-04 DD step 6828999 load imb.: force 24.8% Step Time Lambda 6829000 136580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04049e+03 1.23092e+04 3.37832e+01 5.40582e+01 -9.07262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54516e+04 -1.51700e+04 -1.25910e+05 3.13088e+04 -9.46014e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 3.92218e+01 2.01993e-04 DD step 6829499 load imb.: force 23.5% Step Time Lambda 6829500 136590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00299e+03 1.23434e+04 3.92349e+01 6.95280e+01 -9.11126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58706e+04 -1.53533e+04 -1.26881e+05 3.19561e+04 -9.49252e+04 Temperature Pressure (bar) Constr. rmsd 3.05676e+02 4.56794e+00 1.96470e-04 DD step 6829999 load imb.: force 25.4% Step Time Lambda 6830000 136600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09863e+03 1.23885e+04 2.85510e+01 5.89601e+01 -9.10926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53230e+04 -1.54550e+04 -1.26296e+05 3.13226e+04 -9.49734e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 -4.12240e+01 1.85252e-04 DD step 6830499 load imb.: force 25.4% Step Time Lambda 6830500 136610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04875e+03 1.23270e+04 3.61494e+01 6.75296e+01 -9.10465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51907e+04 -1.53123e+04 -1.26070e+05 3.17397e+04 -9.43304e+04 Temperature Pressure (bar) Constr. rmsd 3.03605e+02 3.18563e+01 1.94714e-04 DD step 6830999 load imb.: force 22.3% Step Time Lambda 6831000 136620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07765e+03 1.22291e+04 3.32422e+01 6.26557e+01 -9.05092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50268e+04 -1.52583e+04 -1.25392e+05 3.16732e+04 -9.37184e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 5.12723e+00 2.00781e-04 DD step 6831499 load imb.: force 23.3% Step Time Lambda 6831500 136630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93250e+03 1.23910e+04 3.07717e+01 4.54910e+01 -9.08564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49786e+04 -1.53072e+04 -1.25742e+05 3.12960e+04 -9.44464e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 4.44285e+01 1.97705e-04 DD step 6831999 load imb.: force 18.2% Step Time Lambda 6832000 136640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19063e+03 1.23440e+04 3.08236e+01 5.77930e+01 -9.13645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53939e+04 -1.52883e+04 -1.26423e+05 3.18007e+04 -9.46228e+04 Temperature Pressure (bar) Constr. rmsd 3.04189e+02 8.84986e+01 1.94054e-04 DD step 6832499 load imb.: force 27.2% Step Time Lambda 6832500 136650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78179e+03 1.21307e+04 1.98329e+01 5.30288e+01 -9.12453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45830e+04 -1.51627e+04 -1.26006e+05 3.13182e+04 -9.46874e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 2.11766e+01 1.89989e-04 DD step 6832999 load imb.: force 26.6% Step Time Lambda 6833000 136660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22211e+03 1.21719e+04 2.33531e+01 4.93242e+01 -9.13212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47401e+04 -1.53606e+04 -1.25955e+05 3.11489e+04 -9.48063e+04 Temperature Pressure (bar) Constr. rmsd 2.97954e+02 -3.84837e+01 1.86684e-04 DD step 6833499 load imb.: force 21.9% Step Time Lambda 6833500 136670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08232e+03 1.23011e+04 3.43329e+01 6.27512e+01 -9.05604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.52178e+04 -1.25059e+05 3.14997e+04 -9.35598e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 -4.27386e+01 2.02037e-04 DD step 6833999 load imb.: force 21.6% Step Time Lambda 6834000 136680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14514e+03 1.22362e+04 2.20543e+01 5.69868e+01 -9.13271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43236e+04 -1.52373e+04 -1.25428e+05 3.19769e+04 -9.34508e+04 Temperature Pressure (bar) Constr. rmsd 3.05875e+02 1.59976e+01 2.08116e-04 DD step 6834499 load imb.: force 21.1% Step Time Lambda 6834500 136690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04394e+03 1.23023e+04 3.39182e+01 5.87022e+01 -9.17650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43723e+04 -1.51815e+04 -1.25880e+05 3.15150e+04 -9.43650e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 4.92126e+01 1.98417e-04 DD step 6834999 load imb.: force 25.6% Step Time Lambda 6835000 136700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13042e+03 1.24374e+04 3.45712e+01 7.54625e+01 -9.09007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49235e+04 -1.53756e+04 -1.25522e+05 3.12129e+04 -9.43090e+04 Temperature Pressure (bar) Constr. rmsd 2.98567e+02 -7.69701e+01 1.95713e-04 DD step 6835499 load imb.: force 21.3% Step Time Lambda 6835500 136710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38111e+03 1.21119e+04 2.98106e+01 6.25082e+01 -9.14911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49134e+04 -1.53025e+04 -1.26122e+05 3.12455e+04 -9.48761e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 -1.53633e+01 1.94973e-04 DD step 6835999 load imb.: force 21.6% Step Time Lambda 6836000 136720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16150e+03 1.21066e+04 3.42321e+01 5.30053e+01 -9.11576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49187e+04 -1.53029e+04 -1.26024e+05 3.10315e+04 -9.49924e+04 Temperature Pressure (bar) Constr. rmsd 2.96831e+02 -9.28408e+01 1.84264e-04 DD step 6836499 load imb.: force 18.4% Step Time Lambda 6836500 136730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13933e+03 1.21865e+04 3.50655e+01 5.17377e+01 -9.12205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46165e+04 -1.52468e+04 -1.25671e+05 3.14310e+04 -9.42402e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 3.42128e+01 1.99145e-04 DD step 6836999 load imb.: force 25.6% Step Time Lambda 6837000 136740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98647e+03 1.23370e+04 3.12361e+01 5.71165e+01 -9.09605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51324e+04 -1.52653e+04 -1.25946e+05 3.17397e+04 -9.42066e+04 Temperature Pressure (bar) Constr. rmsd 3.03605e+02 1.85402e+01 1.92824e-04 DD step 6837499 load imb.: force 24.4% Step Time Lambda 6837500 136750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83209e+03 1.24174e+04 3.99702e+01 5.44159e+01 -9.07303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45683e+04 -1.52749e+04 -1.25230e+05 3.19756e+04 -9.32540e+04 Temperature Pressure (bar) Constr. rmsd 3.05862e+02 1.42929e+01 1.99993e-04 DD step 6837999 load imb.: force 20.2% Step Time Lambda 6838000 136760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09015e+03 1.21694e+04 3.85095e+01 7.12319e+01 -9.04687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51728e+04 -1.55002e+04 -1.25772e+05 3.14570e+04 -9.43154e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 -6.56654e+01 1.92949e-04 DD step 6838499 load imb.: force 17.9% Step Time Lambda 6838500 136770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89509e+03 1.22251e+04 4.86612e+01 5.14650e+01 -9.06438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46594e+04 -1.51056e+04 -1.25188e+05 3.13289e+04 -9.38595e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 -1.73614e+01 1.85535e-04 DD step 6838999 load imb.: force 23.1% Step Time Lambda 6839000 136780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05647e+03 1.22891e+04 2.30953e+01 5.32809e+01 -9.15715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44446e+04 -1.52619e+04 -1.25856e+05 3.09985e+04 -9.48576e+04 Temperature Pressure (bar) Constr. rmsd 2.96516e+02 -1.80135e+01 1.96056e-04 DD step 6839499 load imb.: force 27.4% Step Time Lambda 6839500 136790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09298e+03 1.22148e+04 3.47177e+01 6.41412e+01 -9.10670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45911e+04 -1.52836e+04 -1.25535e+05 3.15400e+04 -9.39950e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 -8.30661e+01 1.95124e-04 DD step 6839999 load imb.: force 21.0% Step Time Lambda 6840000 136800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94442e+03 1.24719e+04 4.58514e+01 6.70919e+01 -9.10343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51942e+04 -1.54292e+04 -1.26128e+05 3.17069e+04 -9.44215e+04 Temperature Pressure (bar) Constr. rmsd 3.03292e+02 7.05044e+01 2.03515e-04 DD step 6840499 load imb.: force 23.4% Step Time Lambda 6840500 136810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91365e+03 1.23062e+04 3.60051e+01 6.26815e+01 -9.06237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50601e+04 -1.52171e+04 -1.25582e+05 3.18378e+04 -9.37446e+04 Temperature Pressure (bar) Constr. rmsd 3.04544e+02 -3.78409e+01 1.96477e-04 DD step 6840999 load imb.: force 22.0% Step Time Lambda 6841000 136820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05539e+03 1.21588e+04 3.80495e+01 6.52706e+01 -9.11492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42057e+04 -1.52589e+04 -1.25296e+05 3.18045e+04 -9.34919e+04 Temperature Pressure (bar) Constr. rmsd 3.04225e+02 -8.00341e+01 1.91911e-04 DD step 6841499 load imb.: force 25.2% Step Time Lambda 6841500 136830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15155e+03 1.19960e+04 5.78369e+01 5.38982e+01 -9.08396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41463e+04 -1.50441e+04 -1.24771e+05 3.12698e+04 -9.35009e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 2.13040e+01 1.86505e-04 DD step 6841999 load imb.: force 23.2% Step Time Lambda 6842000 136840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08463e+03 1.23970e+04 2.75543e+01 7.52695e+01 -9.07573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53180e+04 -1.52870e+04 -1.25778e+05 3.13036e+04 -9.44743e+04 Temperature Pressure (bar) Constr. rmsd 2.99434e+02 -6.61282e+00 1.84364e-04 DD step 6842499 load imb.: force 22.9% Step Time Lambda 6842500 136850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03722e+03 1.23732e+04 2.08536e+01 8.16374e+01 -9.04889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51030e+04 -1.52148e+04 -1.25294e+05 3.12439e+04 -9.40498e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 4.04031e+00 1.90957e-04 DD step 6842999 load imb.: force 24.0% Step Time Lambda 6843000 136860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20815e+03 1.23041e+04 3.72662e+01 5.86055e+01 -9.10330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52872e+04 -1.51996e+04 -1.25912e+05 3.17878e+04 -9.41240e+04 Temperature Pressure (bar) Constr. rmsd 3.04065e+02 -3.69629e+01 2.10574e-04 DD step 6843499 load imb.: force 23.0% Step Time Lambda 6843500 136870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31468e+03 1.25035e+04 4.16028e+01 7.80915e+01 -9.09998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52937e+04 -1.54319e+04 -1.25788e+05 3.12804e+04 -9.45072e+04 Temperature Pressure (bar) Constr. rmsd 2.99212e+02 2.66100e+01 1.96614e-04 DD step 6843999 load imb.: force 23.0% Step Time Lambda 6844000 136880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09765e+03 1.23252e+04 3.51605e+01 5.00369e+01 -9.14993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49069e+04 -1.53456e+04 -1.26244e+05 3.13079e+04 -9.49358e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 -5.57821e+01 1.89313e-04 DD step 6844499 load imb.: force 24.1% Step Time Lambda 6844500 136890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12629e+03 1.26235e+04 3.58109e+01 4.12374e+01 -9.14309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49710e+04 -1.53427e+04 -1.25918e+05 3.16439e+04 -9.42739e+04 Temperature Pressure (bar) Constr. rmsd 3.02690e+02 -2.95214e+01 1.87206e-04 DD step 6844999 load imb.: force 24.2% Step Time Lambda 6845000 136900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15335e+03 1.22207e+04 4.42400e+01 7.33503e+01 -9.13044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48833e+04 -1.52938e+04 -1.25990e+05 3.15963e+04 -9.43935e+04 Temperature Pressure (bar) Constr. rmsd 3.02234e+02 -8.85367e+00 2.03024e-04 DD step 6845499 load imb.: force 18.2% Step Time Lambda 6845500 136910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98053e+03 1.24522e+04 3.01375e+01 5.28555e+01 -9.05490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52982e+04 -1.53811e+04 -1.25713e+05 3.17955e+04 -9.39170e+04 Temperature Pressure (bar) Constr. rmsd 3.04139e+02 6.91418e+00 2.05467e-04 DD step 6845999 load imb.: force 22.8% Step Time Lambda 6846000 136920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19039e+03 1.23993e+04 2.40965e+01 4.63271e+01 -9.08851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51264e+04 -1.52404e+04 -1.25592e+05 3.12524e+04 -9.43394e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 -5.64819e+01 1.88462e-04 DD step 6846499 load imb.: force 19.3% Step Time Lambda 6846500 136930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16955e+03 1.22349e+04 2.68116e+01 7.05931e+01 -9.13658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42650e+04 -1.51071e+04 -1.25236e+05 3.17072e+04 -9.35289e+04 Temperature Pressure (bar) Constr. rmsd 3.03295e+02 -1.48866e+02 1.94211e-04 DD step 6846999 load imb.: force 25.9% Step Time Lambda 6847000 136940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18864e+03 1.23672e+04 2.16376e+01 6.03071e+01 -9.13788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49128e+04 -1.53669e+04 -1.26021e+05 3.14903e+04 -9.45305e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 7.44347e+01 1.96530e-04 DD step 6847499 load imb.: force 27.3% Step Time Lambda 6847500 136950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02760e+03 1.21073e+04 3.81537e+01 5.30549e+01 -9.07007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48398e+04 -1.51881e+04 -1.25502e+05 3.16605e+04 -9.38419e+04 Temperature Pressure (bar) Constr. rmsd 3.02848e+02 4.15788e+01 2.02595e-04 DD step 6847999 load imb.: force 22.5% Step Time Lambda 6848000 136960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02400e+03 1.21654e+04 3.25006e+01 4.05471e+01 -9.08956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46960e+04 -1.51259e+04 -1.25455e+05 3.15618e+04 -9.38932e+04 Temperature Pressure (bar) Constr. rmsd 3.01904e+02 -6.05645e+01 1.90162e-04 DD step 6848499 load imb.: force 20.2% Step Time Lambda 6848500 136970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06503e+03 1.22400e+04 3.60780e+01 7.34442e+01 -9.11573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47149e+04 -1.51738e+04 -1.25632e+05 3.09804e+04 -9.46511e+04 Temperature Pressure (bar) Constr. rmsd 2.96343e+02 -3.62744e+01 1.87582e-04 DD step 6848999 load imb.: force 23.6% Step Time Lambda 6849000 136980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09247e+03 1.21204e+04 5.11679e+01 6.80000e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48541e+04 -1.51217e+04 -1.25801e+05 3.12989e+04 -9.45018e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 -7.93036e+00 1.93447e-04 DD step 6849499 load imb.: force 21.2% Step Time Lambda 6849500 136990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03911e+03 1.24624e+04 3.80538e+01 8.58445e+01 -9.11191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52628e+04 -1.54084e+04 -1.26165e+05 3.14064e+04 -9.47585e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 -1.23431e+01 1.99390e-04 DD step 6849999 load imb.: force 21.8% Step Time Lambda 6850000 137000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00910e+03 1.22838e+04 2.90590e+01 6.03132e+01 -9.09348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47558e+04 -1.52992e+04 -1.25607e+05 3.14073e+04 -9.42001e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 -7.11038e+01 1.82777e-04 DD step 6850499 load imb.: force 20.4% Step Time Lambda 6850500 137010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12257e+03 1.23960e+04 3.24431e+01 6.99288e+01 -9.09458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50540e+04 -1.51744e+04 -1.25553e+05 3.15774e+04 -9.39759e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 1.06345e+01 2.01272e-04 DD step 6850999 load imb.: force 21.6% Step Time Lambda 6851000 137020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11795e+03 1.23098e+04 2.52472e+01 7.56511e+01 -9.09078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49566e+04 -1.52821e+04 -1.25618e+05 3.11039e+04 -9.45139e+04 Temperature Pressure (bar) Constr. rmsd 2.97524e+02 3.81420e+01 1.88153e-04 DD step 6851499 load imb.: force 29.8% Step Time Lambda 6851500 137030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02672e+03 1.21936e+04 2.85793e+01 5.86156e+01 -9.10446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45999e+04 -1.53527e+04 -1.25690e+05 3.13347e+04 -9.43550e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 -7.93038e+01 1.86478e-04 DD step 6851999 load imb.: force 19.8% Step Time Lambda 6852000 137040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99554e+03 1.22687e+04 4.48368e+01 7.35382e+01 -9.12947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45325e+04 -1.52401e+04 -1.25685e+05 3.12814e+04 -9.44033e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 4.11400e+01 1.97722e-04 DD step 6852499 load imb.: force 21.3% Step Time Lambda 6852500 137050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21126e+03 1.25789e+04 3.83000e+01 6.03557e+01 -9.12644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48738e+04 -1.54582e+04 -1.25708e+05 3.13156e+04 -9.43919e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 -3.86186e+01 1.98545e-04 DD step 6852999 load imb.: force 20.3% Step Time Lambda 6853000 137060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13357e+03 1.24650e+04 4.18470e+01 6.54714e+01 -9.10290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48269e+04 -1.53919e+04 -1.25542e+05 3.13047e+04 -9.42372e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 4.34256e+01 1.99992e-04 DD step 6853499 load imb.: force 22.0% Step Time Lambda 6853500 137070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20351e+03 1.20964e+04 3.18493e+01 7.33125e+01 -9.13174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46008e+04 -1.51541e+04 -1.25667e+05 3.12351e+04 -9.44322e+04 Temperature Pressure (bar) Constr. rmsd 2.98779e+02 -2.57226e+01 1.98977e-04 DD step 6853999 load imb.: force 18.6% Step Time Lambda 6854000 137080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10959e+03 1.24684e+04 3.91607e+01 8.10115e+01 -9.07530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54686e+04 -1.51788e+04 -1.25702e+05 3.09155e+04 -9.47867e+04 Temperature Pressure (bar) Constr. rmsd 2.95722e+02 5.92002e+01 1.99722e-04 DD step 6854499 load imb.: force 20.7% Step Time Lambda 6854500 137090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09424e+03 1.21611e+04 1.84736e+01 4.44926e+01 -9.15778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46419e+04 -1.52480e+04 -1.26149e+05 3.14556e+04 -9.46938e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 -8.91360e+01 1.89748e-04 DD step 6854999 load imb.: force 20.3% Step Time Lambda 6855000 137100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99203e+03 1.21527e+04 1.93130e+01 6.17228e+01 -9.08864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44641e+04 -1.52139e+04 -1.25339e+05 3.07175e+04 -9.46212e+04 Temperature Pressure (bar) Constr. rmsd 2.93828e+02 -1.42278e+01 1.81098e-04 DD step 6855499 load imb.: force 25.8% Step Time Lambda 6855500 137110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02921e+03 1.23251e+04 3.33912e+01 5.45356e+01 -9.12009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47726e+04 -1.52024e+04 -1.25734e+05 3.14139e+04 -9.43197e+04 Temperature Pressure (bar) Constr. rmsd 3.00490e+02 -3.30042e+01 1.96969e-04 DD step 6855999 load imb.: force 21.3% Step Time Lambda 6856000 137120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01318e+03 1.23047e+04 2.79668e+01 6.27901e+01 -9.10294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47680e+04 -1.52522e+04 -1.25641e+05 3.13625e+04 -9.42785e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 -6.82394e+01 2.00089e-04 DD step 6856499 load imb.: force 21.4% Step Time Lambda 6856500 137130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11243e+03 1.22912e+04 2.68711e+01 4.55895e+01 -9.11498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49803e+04 -1.52428e+04 -1.25897e+05 3.11629e+04 -9.47339e+04 Temperature Pressure (bar) Constr. rmsd 2.98088e+02 6.18173e+01 1.98083e-04 DD step 6856999 load imb.: force 16.5% Step Time Lambda 6857000 137140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92590e+03 1.22564e+04 2.56157e+01 6.62736e+01 -9.05550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52771e+04 -1.52186e+04 -1.25777e+05 3.17232e+04 -9.40533e+04 Temperature Pressure (bar) Constr. rmsd 3.03448e+02 7.74930e+01 1.97096e-04 DD step 6857499 load imb.: force 27.1% Step Time Lambda 6857500 137150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93554e+03 1.22718e+04 2.47227e+01 8.04474e+01 -9.16939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40139e+04 -1.52334e+04 -1.25629e+05 3.15160e+04 -9.41127e+04 Temperature Pressure (bar) Constr. rmsd 3.01466e+02 -2.77363e+01 1.80354e-04 DD step 6857999 load imb.: force 23.6% Step Time Lambda 6858000 137160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11635e+03 1.23183e+04 2.60155e+01 7.26548e+01 -9.07709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47753e+04 -1.53296e+04 -1.25343e+05 3.16279e+04 -9.37147e+04 Temperature Pressure (bar) Constr. rmsd 3.02536e+02 4.06428e+01 2.00293e-04 DD step 6858499 load imb.: force 17.3% Step Time Lambda 6858500 137170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97168e+03 1.20826e+04 3.64108e+01 5.97125e+01 -9.11599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44630e+04 -1.51780e+04 -1.25650e+05 3.10871e+04 -9.45634e+04 Temperature Pressure (bar) Constr. rmsd 2.97363e+02 6.13142e+01 1.92410e-04 DD step 6858999 load imb.: force 20.4% Step Time Lambda 6859000 137180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19164e+03 1.22502e+04 4.29579e+01 5.55466e+01 -9.12534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50310e+04 -1.53134e+04 -1.26057e+05 3.15990e+04 -9.44584e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 7.84706e+00 1.99933e-04 DD step 6859499 load imb.: force 20.6% Step Time Lambda 6859500 137190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87913e+03 1.22671e+04 3.16661e+01 4.90813e+01 -9.06439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49389e+04 -1.51911e+04 -1.25547e+05 3.13844e+04 -9.41624e+04 Temperature Pressure (bar) Constr. rmsd 3.00207e+02 -1.77453e+01 1.80085e-04 DD step 6859999 load imb.: force 19.3% Step Time Lambda 6860000 137200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99865e+03 1.23184e+04 3.56684e+01 5.82771e+01 -9.06709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47855e+04 -1.52709e+04 -1.25316e+05 3.13999e+04 -9.39165e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 -2.44540e+01 1.92006e-04 DD step 6860499 load imb.: force 22.4% Step Time Lambda 6860500 137210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90595e+03 1.22134e+04 2.46523e+01 4.54679e+01 -9.11145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51608e+04 -1.52793e+04 -1.26365e+05 3.17235e+04 -9.46415e+04 Temperature Pressure (bar) Constr. rmsd 3.03451e+02 -1.12415e+00 2.03474e-04 DD step 6860999 load imb.: force 22.5% Step Time Lambda 6861000 137220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94107e+03 1.22212e+04 4.70320e+01 7.95876e+01 -9.08624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44905e+04 -1.52275e+04 -1.25292e+05 3.11940e+04 -9.40975e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 -5.44511e+01 2.00537e-04 DD step 6861499 load imb.: force 24.3% Step Time Lambda 6861500 137230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92898e+03 1.23878e+04 3.39693e+01 8.12061e+01 -9.09888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48028e+04 -1.52318e+04 -1.25591e+05 3.18376e+04 -9.37537e+04 Temperature Pressure (bar) Constr. rmsd 3.04543e+02 -7.36599e+01 2.06468e-04 DD step 6861999 load imb.: force 22.1% Step Time Lambda 6862000 137240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12937e+03 1.23261e+04 4.47161e+01 5.99908e+01 -9.12114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47331e+04 -1.53391e+04 -1.25723e+05 3.12879e+04 -9.44355e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 -5.88484e+00 1.90078e-04 DD step 6862499 load imb.: force 24.8% Step Time Lambda 6862500 137250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05408e+03 1.22657e+04 4.43043e+01 7.24936e+01 -9.18664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45260e+04 -1.52978e+04 -1.26254e+05 3.18911e+04 -9.43626e+04 Temperature Pressure (bar) Constr. rmsd 3.05054e+02 -4.89738e+00 1.97242e-04 DD step 6862999 load imb.: force 21.8% Step Time Lambda 6863000 137260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08667e+03 1.22181e+04 3.33640e+01 6.31577e+01 -9.11832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51484e+04 -1.54001e+04 -1.26330e+05 3.12017e+04 -9.51287e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 7.66446e+01 2.02929e-04 DD step 6863499 load imb.: force 21.5% Step Time Lambda 6863500 137270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99954e+03 1.21930e+04 2.91062e+01 6.11842e+01 -9.16598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50260e+04 -1.51296e+04 -1.26533e+05 3.16934e+04 -9.48391e+04 Temperature Pressure (bar) Constr. rmsd 3.03163e+02 -3.61906e+01 2.04665e-04 DD step 6863999 load imb.: force 20.4% Step Time Lambda 6864000 137280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99869e+03 1.23638e+04 1.36789e+01 6.09767e+01 -9.15737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49043e+04 -1.53580e+04 -1.26399e+05 3.12240e+04 -9.51749e+04 Temperature Pressure (bar) Constr. rmsd 2.98673e+02 1.15002e+01 2.03470e-04 DD step 6864499 load imb.: force 23.3% Step Time Lambda 6864500 137290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06338e+03 1.24465e+04 4.11597e+01 7.67127e+01 -9.12524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43097e+04 -1.52678e+04 -1.25202e+05 3.15361e+04 -9.36660e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 -3.55006e+01 1.82603e-04 DD step 6864999 load imb.: force 21.3% Step Time Lambda 6865000 137300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11784e+03 1.23853e+04 3.70247e+01 7.12443e+01 -9.08429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49158e+04 -1.53282e+04 -1.25475e+05 3.13478e+04 -9.41276e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 -5.95092e+01 1.97403e-04 DD step 6865499 load imb.: force 27.2% Step Time Lambda 6865500 137310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07355e+03 1.23572e+04 3.70757e+01 8.70536e+01 -9.08439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49338e+04 -1.54806e+04 -1.25703e+05 3.16338e+04 -9.40696e+04 Temperature Pressure (bar) Constr. rmsd 3.02593e+02 -2.42932e+01 1.99299e-04 DD step 6865999 load imb.: force 21.4% Step Time Lambda 6866000 137320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16756e+03 1.22637e+04 3.31969e+01 5.16997e+01 -9.08034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51577e+04 -1.52706e+04 -1.25716e+05 3.16939e+04 -9.40218e+04 Temperature Pressure (bar) Constr. rmsd 3.03167e+02 7.32520e+01 1.91166e-04 DD step 6866499 load imb.: force 24.4% Step Time Lambda 6866500 137330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98090e+03 1.21550e+04 3.20112e+01 6.44533e+01 -9.06340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46696e+04 -1.51973e+04 -1.25269e+05 3.15149e+04 -9.37537e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 -6.47259e+01 1.99650e-04 DD step 6866999 load imb.: force 22.1% Step Time Lambda 6867000 137340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24539e+03 1.25142e+04 3.63167e+01 5.86937e+01 -9.07346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56435e+04 -1.56225e+04 -1.26146e+05 3.14624e+04 -9.46836e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 1.18229e+01 1.93973e-04 DD step 6867499 load imb.: force 23.2% Step Time Lambda 6867500 137350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04896e+03 1.23228e+04 3.83386e+01 7.22744e+01 -9.08319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47756e+04 -1.52581e+04 -1.25383e+05 3.14826e+04 -9.39006e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 5.43652e+01 1.84082e-04 DD step 6867999 load imb.: force 27.5% Step Time Lambda 6868000 137360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99234e+03 1.22566e+04 2.49358e+01 7.38833e+01 -9.04192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49267e+04 -1.53304e+04 -1.25329e+05 3.12742e+04 -9.40543e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 3.95498e+00 1.91704e-04 DD step 6868499 load imb.: force 25.7% Step Time Lambda 6868500 137370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23766e+03 1.23413e+04 2.22773e+01 6.77607e+01 -9.10945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47033e+04 -1.53654e+04 -1.25494e+05 3.15296e+04 -9.39645e+04 Temperature Pressure (bar) Constr. rmsd 3.01596e+02 2.89529e+00 1.96755e-04 DD step 6868999 load imb.: force 21.7% Step Time Lambda 6869000 137380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14172e+03 1.21431e+04 3.69177e+01 6.09989e+01 -9.12879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40874e+04 -1.52832e+04 -1.25276e+05 3.13804e+04 -9.38953e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 5.41586e+01 2.24732e-04 DD step 6869499 load imb.: force 24.7% Step Time Lambda 6869500 137390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90078e+03 1.22829e+04 4.43103e+01 6.48532e+01 -9.14970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47540e+04 -1.52881e+04 -1.26246e+05 3.11830e+04 -9.50633e+04 Temperature Pressure (bar) Constr. rmsd 2.98280e+02 -4.29462e+01 1.97889e-04 DD step 6869999 load imb.: force 21.4% Step Time Lambda 6870000 137400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07275e+03 1.23066e+04 2.69068e+01 5.41821e+01 -9.10674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46057e+04 -1.51790e+04 -1.25392e+05 3.09779e+04 -9.44139e+04 Temperature Pressure (bar) Constr. rmsd 2.96318e+02 7.43246e+01 1.90327e-04 DD step 6870499 load imb.: force 22.2% Step Time Lambda 6870500 137410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92653e+03 1.25101e+04 2.95331e+01 5.09571e+01 -9.13200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49367e+04 -1.52873e+04 -1.26027e+05 3.14735e+04 -9.45533e+04 Temperature Pressure (bar) Constr. rmsd 3.01060e+02 -1.10611e+01 1.90052e-04 DD step 6870999 load imb.: force 25.2% Step Time Lambda 6871000 137420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89412e+03 1.23270e+04 3.06291e+01 6.76411e+01 -9.15449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47680e+04 -1.52428e+04 -1.26236e+05 3.15656e+04 -9.46706e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 -2.61909e+01 1.95567e-04 DD step 6871499 load imb.: force 22.9% Step Time Lambda 6871500 137430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16266e+03 1.23161e+04 1.85988e+01 5.42336e+01 -9.13073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47300e+04 -1.51879e+04 -1.25674e+05 3.12712e+04 -9.44024e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 7.56739e+01 1.98265e-04 DD step 6871999 load imb.: force 24.8% Step Time Lambda 6872000 137440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94058e+03 1.23153e+04 3.53380e+01 6.78132e+01 -9.10245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50001e+04 -1.52005e+04 -1.25866e+05 3.12721e+04 -9.45941e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 -8.16268e+00 1.91360e-04 DD step 6872499 load imb.: force 24.1% Step Time Lambda 6872500 137450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04613e+03 1.21878e+04 3.88511e+01 6.08978e+01 -9.10727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44887e+04 -1.51790e+04 -1.25407e+05 3.16358e+04 -9.37709e+04 Temperature Pressure (bar) Constr. rmsd 3.02612e+02 -5.08513e+01 2.01298e-04 DD step 6872999 load imb.: force 22.5% Step Time Lambda 6873000 137460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02780e+03 1.22437e+04 3.34180e+01 4.75584e+01 -9.11185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46447e+04 -1.52846e+04 -1.25695e+05 3.10554e+04 -9.46398e+04 Temperature Pressure (bar) Constr. rmsd 2.97060e+02 -8.95914e+01 1.83580e-04 DD step 6873499 load imb.: force 20.2% Step Time Lambda 6873500 137470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01657e+03 1.23122e+04 2.05279e+01 5.33260e+01 -9.09353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49593e+04 -1.52696e+04 -1.25762e+05 3.14340e+04 -9.43275e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 -1.91480e+01 1.92871e-04 DD step 6873999 load imb.: force 19.8% Step Time Lambda 6874000 137480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97140e+03 1.22690e+04 3.52533e+01 6.40384e+01 -9.15442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50846e+04 -1.52624e+04 -1.26551e+05 3.16251e+04 -9.49263e+04 Temperature Pressure (bar) Constr. rmsd 3.02510e+02 7.46900e+00 1.97814e-04 DD step 6874499 load imb.: force 19.5% Step Time Lambda 6874500 137490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22923e+03 1.20972e+04 2.90312e+01 6.10485e+01 -9.14434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51071e+04 -1.51967e+04 -1.26331e+05 3.09228e+04 -9.54079e+04 Temperature Pressure (bar) Constr. rmsd 2.95792e+02 6.22394e+01 1.87516e-04 DD step 6874999 load imb.: force 24.1% Step Time Lambda 6875000 137500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02146e+03 1.24594e+04 3.66727e+01 5.89975e+01 -9.13835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54214e+04 -1.52098e+04 -1.26438e+05 3.12767e+04 -9.51615e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 -5.83481e+01 1.98711e-04 DD step 6875499 load imb.: force 20.5% Step Time Lambda 6875500 137510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11490e+03 1.24001e+04 2.07825e+01 6.05325e+01 -9.04603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52726e+04 -1.51841e+04 -1.25321e+05 3.15277e+04 -9.37930e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 2.18856e+01 2.05726e-04 DD step 6875999 load imb.: force 18.9% Step Time Lambda 6876000 137520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20640e+03 1.22303e+04 2.74512e+01 6.20486e+01 -9.12847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51262e+04 -1.53262e+04 -1.26211e+05 3.09897e+04 -9.52212e+04 Temperature Pressure (bar) Constr. rmsd 2.96432e+02 7.69861e+01 1.96004e-04 DD step 6876499 load imb.: force 24.8% Step Time Lambda 6876500 137530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00060e+03 1.24467e+04 3.15389e+01 6.88632e+01 -9.15608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52180e+04 -1.52402e+04 -1.26471e+05 3.11432e+04 -9.53280e+04 Temperature Pressure (bar) Constr. rmsd 2.97900e+02 4.72042e+01 1.85056e-04 DD step 6876999 load imb.: force 18.5% Step Time Lambda 6877000 137540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17620e+03 1.23735e+04 4.12206e+01 7.17805e+01 -9.08929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49375e+04 -1.52230e+04 -1.25391e+05 3.15565e+04 -9.38342e+04 Temperature Pressure (bar) Constr. rmsd 3.01853e+02 2.33570e+01 1.93183e-04 DD step 6877499 load imb.: force 22.7% Step Time Lambda 6877500 137550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98297e+03 1.23188e+04 2.42519e+01 6.30008e+01 -9.04975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50674e+04 -1.51849e+04 -1.25361e+05 3.16229e+04 -9.37380e+04 Temperature Pressure (bar) Constr. rmsd 3.02488e+02 4.07607e+01 1.98685e-04 DD step 6877999 load imb.: force 24.0% Step Time Lambda 6878000 137560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95969e+03 1.24144e+04 2.04555e+01 5.81287e+01 -9.17698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56510e+04 -1.53819e+04 -1.27350e+05 3.07727e+04 -9.65773e+04 Temperature Pressure (bar) Constr. rmsd 2.94356e+02 1.64003e+01 1.89008e-04 DD step 6878499 load imb.: force 21.4% Step Time Lambda 6878500 137570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98571e+03 1.25118e+04 2.20547e+01 5.91811e+01 -9.10471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52048e+04 -1.54442e+04 -1.26117e+05 3.12965e+04 -9.48208e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 -5.39609e+01 2.01267e-04 DD step 6878999 load imb.: force 22.4% Step Time Lambda 6879000 137580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97603e+03 1.21504e+04 4.08385e+01 5.72804e+01 -9.12034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43495e+04 -1.50751e+04 -1.25404e+05 3.10789e+04 -9.43246e+04 Temperature Pressure (bar) Constr. rmsd 2.97285e+02 -4.33765e+01 1.92181e-04 DD step 6879499 load imb.: force 18.8% Step Time Lambda 6879500 137590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96634e+03 1.22660e+04 2.17470e+01 6.17990e+01 -9.10305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46172e+04 -1.50940e+04 -1.25426e+05 3.16444e+04 -9.37814e+04 Temperature Pressure (bar) Constr. rmsd 3.02695e+02 9.13621e+01 1.96109e-04 DD step 6879999 load imb.: force 23.5% Step Time Lambda 6880000 137600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00063e+03 1.23438e+04 3.24928e+01 5.85760e+01 -9.11932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40076e+04 -1.50485e+04 -1.24814e+05 3.12207e+04 -9.35931e+04 Temperature Pressure (bar) Constr. rmsd 2.98642e+02 2.67961e+01 1.92740e-04 DD step 6880499 load imb.: force 18.0% Step Time Lambda 6880500 137610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97450e+03 1.22910e+04 5.67659e+01 4.57175e+01 -9.05029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46707e+04 -1.52678e+04 -1.25073e+05 3.14687e+04 -9.36047e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 -2.71578e+01 1.93822e-04 DD step 6880999 load imb.: force 21.2% Step Time Lambda 6881000 137620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98287e+03 1.23304e+04 2.97497e+01 6.25002e+01 -9.07442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54612e+04 -1.52736e+04 -1.26074e+05 3.12657e+04 -9.48078e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 5.71990e+01 1.87537e-04 DD step 6881499 load imb.: force 16.9% Step Time Lambda 6881500 137630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17175e+03 1.23797e+04 2.96812e+01 6.92679e+01 -9.12385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48571e+04 -1.53343e+04 -1.25780e+05 3.13165e+04 -9.44631e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 4.24427e+01 2.01976e-04 DD step 6881999 load imb.: force 19.4% Step Time Lambda 6882000 137640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96138e+03 1.23051e+04 3.33231e+01 5.54439e+01 -9.06804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48176e+04 -1.52043e+04 -1.25347e+05 3.14643e+04 -9.38828e+04 Temperature Pressure (bar) Constr. rmsd 3.00971e+02 -7.84159e+01 1.94065e-04 DD step 6882499 load imb.: force 20.3% Step Time Lambda 6882500 137650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12495e+03 1.23139e+04 2.34979e+01 5.56561e+01 -9.11950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44961e+04 -1.51629e+04 -1.25336e+05 3.13378e+04 -9.39982e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 -8.57162e+01 1.90758e-04 DD step 6882999 load imb.: force 22.5% Step Time Lambda 6883000 137660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03704e+03 1.23455e+04 4.43898e+01 5.35102e+01 -9.11423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50397e+04 -1.53553e+04 -1.26057e+05 3.16692e+04 -9.43877e+04 Temperature Pressure (bar) Constr. rmsd 3.02931e+02 -2.21450e+00 2.01655e-04 DD step 6883499 load imb.: force 20.6% Step Time Lambda 6883500 137670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94550e+03 1.23933e+04 3.07249e+01 5.45935e+01 -9.15958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43460e+04 -1.51597e+04 -1.25677e+05 3.16194e+04 -9.40580e+04 Temperature Pressure (bar) Constr. rmsd 3.02455e+02 -7.77625e+01 1.87606e-04 DD step 6883999 load imb.: force 22.7% Step Time Lambda 6884000 137680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98952e+03 1.25863e+04 2.74298e+01 7.87262e+01 -9.07942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56253e+04 -1.53703e+04 -1.26108e+05 3.17211e+04 -9.43867e+04 Temperature Pressure (bar) Constr. rmsd 3.03428e+02 3.77844e+01 1.91407e-04 DD step 6884499 load imb.: force 21.8% Step Time Lambda 6884500 137690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85834e+03 1.23994e+04 2.73554e+01 5.73083e+01 -9.12586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50187e+04 -1.52029e+04 -1.26138e+05 3.09984e+04 -9.51395e+04 Temperature Pressure (bar) Constr. rmsd 2.96515e+02 -3.57024e+01 1.89030e-04 DD step 6884999 load imb.: force 19.1% Step Time Lambda 6885000 137700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09613e+03 1.21189e+04 1.91678e+01 6.73833e+01 -9.12078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49009e+04 -1.51036e+04 -1.25911e+05 3.17682e+04 -9.41425e+04 Temperature Pressure (bar) Constr. rmsd 3.03879e+02 4.55725e+01 1.89492e-04 DD step 6885499 load imb.: force 25.1% Step Time Lambda 6885500 137710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06020e+03 1.22511e+04 3.47801e+01 8.24471e+01 -9.06460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49790e+04 -1.53430e+04 -1.25540e+05 3.15530e+04 -9.39865e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 5.88899e+01 1.92629e-04 DD step 6885999 load imb.: force 16.6% Step Time Lambda 6886000 137720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25886e+03 1.22336e+04 2.74608e+01 5.51666e+01 -9.14064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43772e+04 -1.52106e+04 -1.25419e+05 3.09340e+04 -9.44850e+04 Temperature Pressure (bar) Constr. rmsd 2.95899e+02 -9.31043e+01 1.96796e-04 DD step 6886499 load imb.: force 27.3% Step Time Lambda 6886500 137730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24682e+03 1.22457e+04 2.96690e+01 6.73256e+01 -9.11468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46769e+04 -1.53286e+04 -1.25563e+05 3.13168e+04 -9.42460e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 2.46396e+01 2.02218e-04 DD step 6886999 load imb.: force 26.2% Step Time Lambda 6887000 137740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92403e+03 1.21619e+04 3.49235e+01 5.16789e+01 -9.14932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48610e+04 -1.51410e+04 -1.26323e+05 3.08414e+04 -9.54813e+04 Temperature Pressure (bar) Constr. rmsd 2.95013e+02 -2.63379e+01 1.92473e-04 DD step 6887499 load imb.: force 18.2% Step Time Lambda 6887500 137750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98566e+03 1.21919e+04 3.53944e+01 5.76310e+01 -9.14760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44764e+04 -1.52486e+04 -1.25930e+05 3.12989e+04 -9.46315e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 6.69019e+00 1.85151e-04 DD step 6887999 load imb.: force 24.3% Step Time Lambda 6888000 137760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07563e+03 1.22400e+04 2.05256e+01 4.42428e+01 -9.11738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51326e+04 -1.53118e+04 -1.26238e+05 3.14390e+04 -9.47988e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 9.27517e+01 1.91142e-04 DD step 6888499 load imb.: force 19.4% Step Time Lambda 6888500 137770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05537e+03 1.22366e+04 3.25346e+01 5.09410e+01 -9.09167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49689e+04 -1.52745e+04 -1.25785e+05 3.14178e+04 -9.43669e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 1.25462e+02 1.98888e-04 DD step 6888999 load imb.: force 24.3% Step Time Lambda 6889000 137780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96311e+03 1.23690e+04 2.31600e+01 8.83006e+01 -9.11223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42243e+04 -1.53291e+04 -1.25232e+05 3.10094e+04 -9.42228e+04 Temperature Pressure (bar) Constr. rmsd 2.96620e+02 -8.21733e+01 1.96393e-04 DD step 6889499 load imb.: force 23.2% Step Time Lambda 6889500 137790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88727e+03 1.21817e+04 3.44450e+01 6.28310e+01 -9.06863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47748e+04 -1.52476e+04 -1.25542e+05 3.15879e+04 -9.39545e+04 Temperature Pressure (bar) Constr. rmsd 3.02154e+02 1.63342e+01 2.12906e-04 DD step 6889999 load imb.: force 21.1% Step Time Lambda 6890000 137800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06324e+03 1.22343e+04 3.00054e+01 7.08485e+01 -9.11424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50723e+04 -1.52796e+04 -1.26096e+05 3.10506e+04 -9.50453e+04 Temperature Pressure (bar) Constr. rmsd 2.97014e+02 6.00698e+01 1.94943e-04 DD step 6890499 load imb.: force 18.5% Step Time Lambda 6890500 137810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02060e+03 1.22772e+04 3.54775e+01 7.47051e+01 -9.08832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52320e+04 -1.53446e+04 -1.26052e+05 3.12888e+04 -9.47631e+04 Temperature Pressure (bar) Constr. rmsd 2.99292e+02 1.02566e+01 1.93913e-04 DD step 6890999 load imb.: force 22.7% Step Time Lambda 6891000 137820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05851e+03 1.22141e+04 4.46781e+01 3.65116e+01 -9.16340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45046e+04 -1.52341e+04 -1.26019e+05 3.12685e+04 -9.47503e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 -1.68810e+01 1.92763e-04 DD step 6891499 load imb.: force 18.2% Step Time Lambda 6891500 137830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03376e+03 1.21888e+04 2.58924e+01 5.77784e+01 -9.07016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43154e+04 -1.50928e+04 -1.24804e+05 3.15410e+04 -9.32626e+04 Temperature Pressure (bar) Constr. rmsd 3.01705e+02 -1.00425e+02 1.90708e-04 DD step 6891999 load imb.: force 22.3% Step Time Lambda 6892000 137840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10013e+03 1.21566e+04 3.75992e+01 7.91696e+01 -9.15626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47886e+04 -1.52838e+04 -1.26262e+05 3.15656e+04 -9.46959e+04 Temperature Pressure (bar) Constr. rmsd 3.01941e+02 1.67084e+01 1.95019e-04 DD step 6892499 load imb.: force 26.5% Step Time Lambda 6892500 137850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88436e+03 1.24735e+04 4.05690e+01 8.39431e+01 -9.08909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55950e+04 -1.52320e+04 -1.26236e+05 3.14357e+04 -9.47998e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 1.14929e+02 1.88698e-04 DD step 6892999 load imb.: force 19.4% Step Time Lambda 6893000 137860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27836e+03 1.23185e+04 3.64799e+01 6.35948e+01 -9.14036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46580e+04 -1.52047e+04 -1.25569e+05 3.12516e+04 -9.43177e+04 Temperature Pressure (bar) Constr. rmsd 2.98937e+02 3.35625e+01 2.03021e-04 DD step 6893499 load imb.: force 21.1% Step Time Lambda 6893500 137870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14506e+03 1.22299e+04 2.32648e+01 4.49072e+01 -9.15714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51822e+04 -1.53308e+04 -1.26641e+05 3.14608e+04 -9.51804e+04 Temperature Pressure (bar) Constr. rmsd 3.00938e+02 -3.41643e+01 1.91695e-04 DD step 6893999 load imb.: force 26.0% Step Time Lambda 6894000 137880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16338e+03 1.22786e+04 4.30764e+01 6.61451e+01 -9.17047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43924e+04 -1.52724e+04 -1.25818e+05 3.13296e+04 -9.44887e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 -1.24261e+02 1.91809e-04 DD step 6894499 load imb.: force 18.3% Step Time Lambda 6894500 137890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23169e+03 1.23700e+04 2.63183e+01 5.56362e+01 -9.07424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55824e+04 -1.53414e+04 -1.25983e+05 3.13259e+04 -9.46567e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 -4.00899e+01 2.01338e-04 DD step 6894999 load imb.: force 22.6% Step Time Lambda 6895000 137900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98692e+03 1.21664e+04 3.02266e+01 5.14896e+01 -9.20351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42149e+04 -1.51714e+04 -1.26186e+05 3.13288e+04 -9.48576e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 -5.09804e+01 2.00153e-04 DD step 6895499 load imb.: force 18.9% Step Time Lambda 6895500 137910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99533e+03 1.21735e+04 3.52416e+01 7.23777e+01 -9.10645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46805e+04 -1.50307e+04 -1.25499e+05 3.12073e+04 -9.42919e+04 Temperature Pressure (bar) Constr. rmsd 2.98513e+02 -2.18766e+01 1.90496e-04 DD step 6895999 load imb.: force 25.0% Step Time Lambda 6896000 137920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31745e+03 1.24439e+04 2.61966e+01 5.45315e+01 -9.13002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58586e+04 -1.53792e+04 -1.26696e+05 3.17224e+04 -9.49736e+04 Temperature Pressure (bar) Constr. rmsd 3.03440e+02 8.36404e+01 1.93417e-04 DD step 6896499 load imb.: force 21.4% Step Time Lambda 6896500 137930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07759e+03 1.23752e+04 2.44321e+01 5.72466e+01 -9.12209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50240e+04 -1.53620e+04 -1.26072e+05 3.13610e+04 -9.47114e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 -2.29229e+01 2.01014e-04 DD step 6896999 load imb.: force 20.8% Step Time Lambda 6897000 137940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98225e+03 1.23342e+04 1.72042e+01 5.15233e+01 -9.12061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48224e+04 -1.51743e+04 -1.25818e+05 3.12050e+04 -9.46127e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 -1.08304e+02 1.86805e-04 DD step 6897499 load imb.: force 19.6% Step Time Lambda 6897500 137950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00404e+03 1.21259e+04 3.71665e+01 7.23909e+01 -9.09845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45677e+04 -1.51187e+04 -1.25431e+05 3.07841e+04 -9.46473e+04 Temperature Pressure (bar) Constr. rmsd 2.94465e+02 4.61764e+01 1.86575e-04 DD step 6897999 load imb.: force 19.1% Step Time Lambda 6898000 137960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02070e+03 1.22570e+04 2.60811e+01 6.02450e+01 -9.10617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47678e+04 -1.51168e+04 -1.25582e+05 3.13978e+04 -9.41844e+04 Temperature Pressure (bar) Constr. rmsd 3.00335e+02 -1.37020e+00 2.01095e-04 DD step 6898499 load imb.: force 22.5% Step Time Lambda 6898500 137970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15691e+03 1.21958e+04 2.87636e+01 6.57056e+01 -9.18063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46354e+04 -1.52571e+04 -1.26252e+05 3.12252e+04 -9.50264e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 -4.25542e+01 1.96562e-04 DD step 6898999 load imb.: force 17.3% Step Time Lambda 6899000 137980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30452e+03 1.21762e+04 3.71243e+01 7.01061e+01 -9.18243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49218e+04 -1.52536e+04 -1.26412e+05 3.13908e+04 -9.50209e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 -6.52323e+01 1.93638e-04 DD step 6899499 load imb.: force 20.7% Step Time Lambda 6899500 137990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15293e+03 1.23716e+04 3.02348e+01 6.76166e+01 -9.13406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51265e+04 -1.52794e+04 -1.26124e+05 3.11669e+04 -9.49572e+04 Temperature Pressure (bar) Constr. rmsd 2.98127e+02 2.96891e+01 1.89205e-04 DD step 6899999 load imb.: force 22.3% Step Time Lambda 6900000 138000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89925e+03 1.21848e+04 2.63128e+01 5.54658e+01 -9.12893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47903e+04 -1.51866e+04 -1.26100e+05 3.11772e+04 -9.49231e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 -4.11905e+00 1.92136e-04 DD step 6900499 load imb.: force 19.2% Step Time Lambda 6900500 138010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05882e+03 1.22873e+04 3.05002e+01 6.94656e+01 -9.15252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51027e+04 -1.54125e+04 -1.26594e+05 3.08959e+04 -9.56985e+04 Temperature Pressure (bar) Constr. rmsd 2.95534e+02 -1.50242e+01 1.86228e-04 DD step 6900999 load imb.: force 22.3% Step Time Lambda 6901000 138020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12800e+03 1.23011e+04 2.11882e+01 5.66497e+01 -9.13116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49737e+04 -1.52367e+04 -1.26015e+05 3.15482e+04 -9.44670e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 -9.16786e+00 1.86597e-04 DD step 6901499 load imb.: force 25.2% Step Time Lambda 6901500 138030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84329e+03 1.21697e+04 1.63757e+01 5.38957e+01 -9.10838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40672e+04 -1.51531e+04 -1.25221e+05 3.15430e+04 -9.36778e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 -9.99646e+01 1.99760e-04 DD step 6901999 load imb.: force 20.3% Step Time Lambda 6902000 138040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07748e+03 1.24186e+04 2.59832e+01 7.00290e+01 -9.12065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56166e+04 -1.53256e+04 -1.26557e+05 3.10806e+04 -9.54761e+04 Temperature Pressure (bar) Constr. rmsd 2.97301e+02 6.18958e+01 2.04148e-04 DD step 6902499 load imb.: force 17.4% Step Time Lambda 6902500 138050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12472e+03 1.24690e+04 2.45858e+01 4.63855e+01 -9.15122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49588e+04 -1.52650e+04 -1.26071e+05 3.15044e+04 -9.45669e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 -6.76111e+01 1.98914e-04 DD step 6902999 load imb.: force 20.5% Step Time Lambda 6903000 138060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93122e+03 1.22307e+04 1.54596e+01 5.90115e+01 -9.13072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47118e+04 -1.52986e+04 -1.26081e+05 3.12180e+04 -9.48632e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 2.53612e+01 1.90104e-04 DD step 6903499 load imb.: force 22.3% Step Time Lambda 6903500 138070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20331e+03 1.21203e+04 3.55507e+01 6.54157e+01 -9.12521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51748e+04 -1.54544e+04 -1.26457e+05 3.12767e+04 -9.51801e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 -1.81038e+01 1.96198e-04 DD step 6903999 load imb.: force 17.7% Step Time Lambda 6904000 138080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95088e+03 1.22822e+04 1.55686e+01 6.61116e+01 -9.15194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44846e+04 -1.52214e+04 -1.25911e+05 3.14389e+04 -9.44717e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 -1.30106e+02 2.13377e-04 DD step 6904499 load imb.: force 25.9% Step Time Lambda 6904500 138090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14417e+03 1.23414e+04 2.11391e+01 5.23228e+01 -9.12774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45366e+04 -1.52166e+04 -1.25472e+05 3.19405e+04 -9.35311e+04 Temperature Pressure (bar) Constr. rmsd 3.05526e+02 -3.68819e+00 1.93126e-04 DD step 6904999 load imb.: force 23.5% Step Time Lambda 6905000 138100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94891e+03 1.22438e+04 2.01041e+01 7.43908e+01 -9.08452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50404e+04 -1.52852e+04 -1.25884e+05 3.13063e+04 -9.45772e+04 Temperature Pressure (bar) Constr. rmsd 2.99460e+02 5.82885e+01 2.05536e-04 DD step 6905499 load imb.: force 25.4% Step Time Lambda 6905500 138110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92997e+03 1.24117e+04 1.91535e+01 7.43615e+01 -9.09727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48177e+04 -1.52823e+04 -1.25637e+05 3.14404e+04 -9.41971e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 -8.84962e+01 1.91440e-04 DD step 6905999 load imb.: force 24.6% Step Time Lambda 6906000 138120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06298e+03 1.23372e+04 3.62167e+01 8.18189e+01 -9.12199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46709e+04 -1.52054e+04 -1.25578e+05 3.15287e+04 -9.40493e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 -1.49372e+01 1.98887e-04 DD step 6906499 load imb.: force 18.7% Step Time Lambda 6906500 138130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06610e+03 1.21803e+04 3.72697e+01 6.73126e+01 -9.10498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46997e+04 -1.52330e+04 -1.25631e+05 3.09775e+04 -9.46540e+04 Temperature Pressure (bar) Constr. rmsd 2.96315e+02 8.66350e+01 1.91000e-04 DD step 6906999 load imb.: force 17.6% Step Time Lambda 6907000 138140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08293e+03 1.21090e+04 2.80428e+01 6.95523e+01 -9.11838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42180e+04 -1.51357e+04 -1.25248e+05 3.08683e+04 -9.43797e+04 Temperature Pressure (bar) Constr. rmsd 2.95270e+02 -4.62980e+01 1.82156e-04 DD step 6907499 load imb.: force 24.0% Step Time Lambda 6907500 138150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09307e+03 1.23594e+04 3.16247e+01 6.12234e+01 -9.11241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45965e+04 -1.52853e+04 -1.25461e+05 3.10871e+04 -9.43735e+04 Temperature Pressure (bar) Constr. rmsd 2.97363e+02 -1.10147e+00 1.95061e-04 DD step 6907999 load imb.: force 25.2% Step Time Lambda 6908000 138160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07738e+03 1.22663e+04 3.69770e+01 7.47694e+01 -9.14046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47422e+04 -1.53189e+04 -1.26010e+05 3.14840e+04 -9.45262e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 -3.74436e+01 1.98034e-04 DD step 6908499 load imb.: force 18.4% Step Time Lambda 6908500 138170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15568e+03 1.22301e+04 3.57970e+01 4.30440e+01 -9.06462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48434e+04 -1.53679e+04 -1.25393e+05 3.14806e+04 -9.39122e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 9.41135e+00 1.89557e-04 DD step 6908999 load imb.: force 24.0% Step Time Lambda 6909000 138180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13045e+03 1.23335e+04 1.58010e+01 5.81286e+01 -9.13698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42692e+04 -1.52499e+04 -1.25351e+05 3.11834e+04 -9.41676e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 -9.61269e+00 2.06400e-04 DD step 6909499 load imb.: force 21.3% Step Time Lambda 6909500 138190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98586e+03 1.25089e+04 3.01158e+01 9.76900e+01 -9.11148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46120e+04 -1.52513e+04 -1.25356e+05 3.10889e+04 -9.42666e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 5.54968e+01 1.95205e-04 DD step 6909999 load imb.: force 20.3% Step Time Lambda 6910000 138200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82373e+03 1.21932e+04 1.85112e+01 5.90437e+01 -9.15669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45816e+04 -1.52187e+04 -1.26273e+05 3.12668e+04 -9.50060e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 7.67023e+01 2.05643e-04 DD step 6910499 load imb.: force 20.2% Step Time Lambda 6910500 138210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95324e+03 1.23512e+04 2.90538e+01 7.52040e+01 -9.12424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52670e+04 -1.52322e+04 -1.26333e+05 3.14240e+04 -9.49090e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 9.85877e+01 2.05601e-04 DD step 6910999 load imb.: force 21.2% Step Time Lambda 6911000 138220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85109e+03 1.22230e+04 1.96265e+01 8.19145e+01 -9.09325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48931e+04 -1.51932e+04 -1.25843e+05 3.11659e+04 -9.46773e+04 Temperature Pressure (bar) Constr. rmsd 2.98117e+02 1.38816e+01 1.95218e-04 DD step 6911499 load imb.: force 22.1% Step Time Lambda 6911500 138230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02074e+03 1.23117e+04 3.07920e+01 7.88648e+01 -9.14995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48990e+04 -1.51747e+04 -1.26131e+05 3.16525e+04 -9.44786e+04 Temperature Pressure (bar) Constr. rmsd 3.02772e+02 3.04847e+01 1.97705e-04 DD step 6911999 load imb.: force 19.3% Step Time Lambda 6912000 138240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21780e+03 1.22727e+04 1.71664e+01 5.11205e+01 -9.15047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49755e+04 -1.53973e+04 -1.26319e+05 3.13664e+04 -9.49524e+04 Temperature Pressure (bar) Constr. rmsd 3.00035e+02 4.37217e+01 1.89725e-04 DD step 6912499 load imb.: force 25.0% Step Time Lambda 6912500 138250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87443e+03 1.23239e+04 2.17776e+01 4.95407e+01 -9.08621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52314e+04 -1.51527e+04 -1.25977e+05 3.10488e+04 -9.49278e+04 Temperature Pressure (bar) Constr. rmsd 2.96997e+02 -3.08913e+01 1.97692e-04 DD step 6912999 load imb.: force 22.2% Step Time Lambda 6913000 138260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04604e+03 1.21915e+04 2.75924e+01 5.27854e+01 -9.15926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46569e+04 -1.51830e+04 -1.26115e+05 3.14206e+04 -9.46939e+04 Temperature Pressure (bar) Constr. rmsd 3.00554e+02 -8.73315e+01 1.88752e-04 DD step 6913499 load imb.: force 23.5% Step Time Lambda 6913500 138270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93890e+03 1.22593e+04 2.60221e+01 6.55565e+01 -9.16016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46526e+04 -1.50856e+04 -1.26050e+05 3.16070e+04 -9.44431e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 -1.22786e+01 2.03493e-04 DD step 6913999 load imb.: force 21.9% Step Time Lambda 6914000 138280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97772e+03 1.22135e+04 2.37174e+01 6.17868e+01 -9.14385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48862e+04 -1.51986e+04 -1.26247e+05 3.12373e+04 -9.50093e+04 Temperature Pressure (bar) Constr. rmsd 2.98800e+02 -1.35224e+01 2.00788e-04 DD step 6914499 load imb.: force 22.1% Step Time Lambda 6914500 138290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92030e+03 1.21016e+04 3.09638e+01 5.08810e+01 -9.12718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40695e+04 -1.50622e+04 -1.25300e+05 3.20804e+04 -9.32194e+04 Temperature Pressure (bar) Constr. rmsd 3.06864e+02 -6.60105e+01 1.92713e-04 DD step 6914999 load imb.: force 21.8% Step Time Lambda 6915000 138300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96987e+03 1.21639e+04 3.57953e+01 6.99550e+01 -9.17515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45107e+04 -1.51864e+04 -1.26209e+05 3.16362e+04 -9.45729e+04 Temperature Pressure (bar) Constr. rmsd 3.02616e+02 -8.30363e+01 1.97176e-04 DD step 6915499 load imb.: force 20.1% Step Time Lambda 6915500 138310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88909e+03 1.21636e+04 2.59596e+01 5.72588e+01 -9.12362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40087e+04 -1.52085e+04 -1.25317e+05 3.14784e+04 -9.38391e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 3.95247e-01 1.94202e-04 DD step 6915999 load imb.: force 20.4% Step Time Lambda 6916000 138320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25605e+03 1.20697e+04 3.33365e+01 5.56708e+01 -9.12798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42892e+04 -1.51061e+04 -1.25260e+05 3.12522e+04 -9.40082e+04 Temperature Pressure (bar) Constr. rmsd 2.98942e+02 2.49646e+01 1.86188e-04 DD step 6916499 load imb.: force 22.2% Step Time Lambda 6916500 138330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93713e+03 1.23469e+04 5.43051e+01 4.55434e+01 -9.07426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48755e+04 -1.53101e+04 -1.25544e+05 3.09579e+04 -9.45865e+04 Temperature Pressure (bar) Constr. rmsd 2.96128e+02 2.64848e+01 1.97881e-04 DD step 6916999 load imb.: force 21.8% Step Time Lambda 6917000 138340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11446e+03 1.21540e+04 2.05860e+01 5.25808e+01 -9.13705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48701e+04 -1.52340e+04 -1.26133e+05 3.19092e+04 -9.42237e+04 Temperature Pressure (bar) Constr. rmsd 3.05228e+02 -6.75743e+01 1.92012e-04 DD step 6917499 load imb.: force 19.1% Step Time Lambda 6917500 138350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21352e+03 1.22929e+04 3.04536e+01 5.91027e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48111e+04 -1.54059e+04 -1.25888e+05 3.17992e+04 -9.40890e+04 Temperature Pressure (bar) Constr. rmsd 3.04175e+02 3.29142e+01 2.14870e-04 DD step 6917999 load imb.: force 18.7% Step Time Lambda 6918000 138360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08838e+03 1.22337e+04 3.14626e+01 7.19474e+01 -9.10500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49552e+04 -1.53054e+04 -1.25885e+05 3.13459e+04 -9.45392e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 1.07143e+02 1.90415e-04 DD step 6918499 load imb.: force 21.3% Step Time Lambda 6918500 138370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04179e+03 1.22262e+04 3.22756e+01 5.61417e+01 -9.13142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47391e+04 -1.52111e+04 -1.25908e+05 3.12459e+04 -9.46621e+04 Temperature Pressure (bar) Constr. rmsd 2.98882e+02 5.65715e+01 1.85769e-04 DD step 6918999 load imb.: force 20.4% Step Time Lambda 6919000 138380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97176e+03 1.22737e+04 2.16026e+01 5.49211e+01 -9.07012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49708e+04 -1.51748e+04 -1.25525e+05 3.14927e+04 -9.40321e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 -7.39178e+01 1.94908e-04 DD step 6919499 load imb.: force 19.9% Step Time Lambda 6919500 138390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94424e+03 1.22303e+04 3.29605e+01 3.96730e+01 -9.11373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51213e+04 -1.52427e+04 -1.26254e+05 3.19994e+04 -9.42549e+04 Temperature Pressure (bar) Constr. rmsd 3.06089e+02 -6.79174e+01 1.96033e-04 DD step 6919999 load imb.: force 26.9% Step Time Lambda 6920000 138400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16137e+03 1.22029e+04 2.20533e+01 6.82478e+01 -9.09359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45754e+04 -1.53013e+04 -1.25358e+05 3.14047e+04 -9.39534e+04 Temperature Pressure (bar) Constr. rmsd 3.00401e+02 3.14690e-01 1.94871e-04 DD step 6920499 load imb.: force 23.4% Step Time Lambda 6920500 138410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05188e+03 1.23093e+04 2.03796e+01 7.94450e+01 -9.09285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51454e+04 -1.52561e+04 -1.25869e+05 3.11695e+04 -9.46995e+04 Temperature Pressure (bar) Constr. rmsd 2.98151e+02 1.00482e+02 2.04871e-04 DD step 6920999 load imb.: force 21.4% Step Time Lambda 6921000 138420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96547e+03 1.22225e+04 3.10900e+01 5.52290e+01 -9.07710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46452e+04 -1.52275e+04 -1.25369e+05 3.14522e+04 -9.39172e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 -4.17181e+01 1.93629e-04 DD step 6921499 load imb.: force 19.7% Step Time Lambda 6921500 138430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18459e+03 1.21994e+04 3.21689e+01 5.20470e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40170e+04 -1.51878e+04 -1.24955e+05 3.16958e+04 -9.32595e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 4.32627e+01 1.95832e-04 DD step 6921999 load imb.: force 19.9% Step Time Lambda 6922000 138440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32122e+03 1.21883e+04 2.22330e+01 4.85774e+01 -9.08360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46015e+04 -1.53238e+04 -1.25181e+05 3.11418e+04 -9.40392e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 -4.97901e+01 1.90983e-04 DD step 6922499 load imb.: force 20.6% Step Time Lambda 6922500 138450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14987e+03 1.21527e+04 2.77025e+01 5.23439e+01 -9.13985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47488e+04 -1.52616e+04 -1.26026e+05 3.16796e+04 -9.43467e+04 Temperature Pressure (bar) Constr. rmsd 3.03031e+02 -3.58144e+01 2.00545e-04 DD step 6922999 load imb.: force 23.8% Step Time Lambda 6923000 138460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07646e+03 1.22663e+04 2.83789e+01 7.09737e+01 -9.09328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50631e+04 -1.52267e+04 -1.25781e+05 3.09476e+04 -9.48329e+04 Temperature Pressure (bar) Constr. rmsd 2.96029e+02 4.58997e+01 1.89271e-04 DD step 6923499 load imb.: force 22.4% Step Time Lambda 6923500 138470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02505e+03 1.21115e+04 3.30232e+01 6.31501e+01 -9.07573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51745e+04 -1.52006e+04 -1.25900e+05 3.13934e+04 -9.45062e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 3.61482e+01 1.92888e-04 DD step 6923999 load imb.: force 21.8% Step Time Lambda 6924000 138480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10436e+03 1.26639e+04 1.88386e+01 6.13372e+01 -9.12978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58005e+04 -1.54492e+04 -1.26699e+05 3.14953e+04 -9.52037e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 5.10772e+00 2.06199e-04 DD step 6924499 load imb.: force 20.7% Step Time Lambda 6924500 138490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05698e+03 1.21601e+04 1.72696e+01 9.62836e+01 -9.11752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44371e+04 -1.52167e+04 -1.25498e+05 3.17006e+04 -9.37978e+04 Temperature Pressure (bar) Constr. rmsd 3.03232e+02 8.08804e+01 1.94618e-04 DD step 6924999 load imb.: force 22.4% Step Time Lambda 6925000 138500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11245e+03 1.21317e+04 2.42533e+01 5.26579e+01 -9.13400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39706e+04 -1.52391e+04 -1.25229e+05 3.12031e+04 -9.40255e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 -6.96971e+01 1.92200e-04 DD step 6925499 load imb.: force 23.7% Step Time Lambda 6925500 138510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22465e+03 1.23411e+04 1.86388e+01 2.69032e+01 -9.14695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53554e+04 -1.53502e+04 -1.26564e+05 3.13744e+04 -9.51894e+04 Temperature Pressure (bar) Constr. rmsd 3.00112e+02 2.63165e+01 1.99471e-04 DD step 6925999 load imb.: force 16.0% Step Time Lambda 6926000 138520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21536e+03 1.22920e+04 3.00904e+01 7.14405e+01 -9.12007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53317e+04 -1.53563e+04 -1.26280e+05 3.11761e+04 -9.51038e+04 Temperature Pressure (bar) Constr. rmsd 2.98214e+02 -5.84726e+01 1.91335e-04 DD step 6926499 load imb.: force 19.8% Step Time Lambda 6926500 138530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08707e+03 1.22828e+04 3.16064e+01 1.10205e+02 -9.14196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48797e+04 -1.53347e+04 -1.26122e+05 3.09194e+04 -9.52028e+04 Temperature Pressure (bar) Constr. rmsd 2.95759e+02 -3.96839e+01 1.83926e-04 DD step 6926999 load imb.: force 18.5% Step Time Lambda 6927000 138540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17388e+03 1.22808e+04 3.29863e+01 6.37870e+01 -9.14138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50061e+04 -1.52375e+04 -1.26106e+05 3.14721e+04 -9.46339e+04 Temperature Pressure (bar) Constr. rmsd 3.01046e+02 1.73657e+01 1.94975e-04 DD step 6927499 load imb.: force 24.1% Step Time Lambda 6927500 138550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08302e+03 1.23728e+04 2.19025e+01 5.82654e+01 -9.18457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50258e+04 -1.53017e+04 -1.26637e+05 3.16487e+04 -9.49884e+04 Temperature Pressure (bar) Constr. rmsd 3.02736e+02 4.35257e+01 2.00664e-04 DD step 6927999 load imb.: force 21.7% Step Time Lambda 6928000 138560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09331e+03 1.24119e+04 4.06809e+01 5.20729e+01 -9.19401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52737e+04 -1.53261e+04 -1.26942e+05 3.12487e+04 -9.56933e+04 Temperature Pressure (bar) Constr. rmsd 2.98909e+02 4.88903e+01 1.99965e-04 DD step 6928499 load imb.: force 20.0% Step Time Lambda 6928500 138570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04939e+03 1.23164e+04 2.69191e+01 5.71227e+01 -9.07116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51253e+04 -1.53373e+04 -1.25724e+05 3.12761e+04 -9.44482e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 1.55192e+01 2.03973e-04 DD step 6928999 load imb.: force 20.4% Step Time Lambda 6929000 138580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02838e+03 1.22451e+04 2.02877e+01 5.63762e+01 -9.13480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45291e+04 -1.52031e+04 -1.25730e+05 3.17162e+04 -9.40137e+04 Temperature Pressure (bar) Constr. rmsd 3.03381e+02 -3.56356e+01 1.91293e-04 DD step 6929499 load imb.: force 23.8% Step Time Lambda 6929500 138590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17070e+03 1.20281e+04 2.59202e+01 4.99396e+01 -9.16135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47958e+04 -1.51011e+04 -1.26236e+05 3.18590e+04 -9.43768e+04 Temperature Pressure (bar) Constr. rmsd 3.04747e+02 -2.44653e+01 2.06206e-04 DD step 6929999 load imb.: force 19.9% Step Time Lambda 6930000 138600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15462e+03 1.21754e+04 2.68935e+01 8.18279e+01 -9.08396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48188e+04 -1.51590e+04 -1.25379e+05 3.14926e+04 -9.38861e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 1.05791e+01 1.93390e-04 DD step 6930499 load imb.: force 21.9% Step Time Lambda 6930500 138610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02668e+03 1.22288e+04 3.48542e+01 7.16030e+01 -9.09088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51146e+04 -1.52106e+04 -1.25872e+05 3.11614e+04 -9.47107e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 1.23049e+02 1.90716e-04 DD step 6930999 load imb.: force 23.0% Step Time Lambda 6931000 138620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13676e+03 1.22042e+04 4.56058e+01 7.59232e+01 -9.17121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48756e+04 -1.53931e+04 -1.26518e+05 3.12026e+04 -9.53157e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 2.28277e+01 2.00068e-04 DD step 6931499 load imb.: force 20.4% Step Time Lambda 6931500 138630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28538e+03 1.20234e+04 2.02931e+01 7.30860e+01 -9.12395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44511e+04 -1.51271e+04 -1.25416e+05 3.14855e+04 -9.39300e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 -2.83190e+01 1.93789e-04 DD step 6931999 load imb.: force 26.2% Step Time Lambda 6932000 138640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93373e+03 1.22892e+04 2.90527e+01 6.83445e+01 -9.10038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49840e+04 -1.52863e+04 -1.25954e+05 3.13910e+04 -9.45628e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 2.79508e+01 1.98351e-04 DD step 6932499 load imb.: force 22.3% Step Time Lambda 6932500 138650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18869e+03 1.21736e+04 3.08947e+01 6.85895e+01 -9.14984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48460e+04 -1.51352e+04 -1.26018e+05 3.15342e+04 -9.44836e+04 Temperature Pressure (bar) Constr. rmsd 3.01640e+02 8.47591e+01 1.97380e-04 DD step 6932999 load imb.: force 23.4% Step Time Lambda 6933000 138660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12329e+03 1.21301e+04 4.03262e+01 5.66233e+01 -9.14484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42852e+04 -1.52198e+04 -1.25603e+05 3.16038e+04 -9.39993e+04 Temperature Pressure (bar) Constr. rmsd 3.02305e+02 -4.00685e+01 2.01415e-04 DD step 6933499 load imb.: force 25.7% Step Time Lambda 6933500 138670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24902e+03 1.23382e+04 3.08793e+01 6.66982e+01 -9.13637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50635e+04 -1.53381e+04 -1.26081e+05 3.14412e+04 -9.46394e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 -1.47738e+01 1.98222e-04 DD step 6933999 load imb.: force 26.2% Step Time Lambda 6934000 138680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98865e+03 1.21578e+04 3.54247e+01 7.88910e+01 -9.09943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44629e+04 -1.51330e+04 -1.25330e+05 3.11806e+04 -9.41489e+04 Temperature Pressure (bar) Constr. rmsd 2.98258e+02 -1.13045e-01 1.89687e-04 DD step 6934499 load imb.: force 24.5% Step Time Lambda 6934500 138690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04720e+03 1.22525e+04 4.02288e+01 7.41124e+01 -9.08753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48194e+04 -1.52059e+04 -1.25486e+05 3.15177e+04 -9.39688e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 5.57178e+01 1.95473e-04 DD step 6934999 load imb.: force 23.2% Step Time Lambda 6935000 138700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14946e+03 1.20939e+04 1.42560e+01 7.89615e+01 -9.13802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42484e+04 -1.52180e+04 -1.25510e+05 3.16374e+04 -9.38727e+04 Temperature Pressure (bar) Constr. rmsd 3.02628e+02 3.61660e+01 1.88680e-04 DD step 6935499 load imb.: force 18.5% Step Time Lambda 6935500 138710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12127e+03 1.20231e+04 2.18661e+01 4.62663e+01 -9.11242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41187e+04 -1.53995e+04 -1.25430e+05 3.11965e+04 -9.42334e+04 Temperature Pressure (bar) Constr. rmsd 2.98410e+02 -5.95873e+01 1.92987e-04 DD step 6935999 load imb.: force 19.6% Step Time Lambda 6936000 138720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12193e+03 1.21216e+04 3.24102e+01 7.00687e+01 -9.11017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45947e+04 -1.50907e+04 -1.25441e+05 3.08474e+04 -9.45936e+04 Temperature Pressure (bar) Constr. rmsd 2.95071e+02 4.88316e+01 1.82094e-04 DD step 6936499 load imb.: force 19.8% Step Time Lambda 6936500 138730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05567e+03 1.24914e+04 2.18985e+01 6.48121e+01 -9.11339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50532e+04 -1.52897e+04 -1.25843e+05 3.09897e+04 -9.48533e+04 Temperature Pressure (bar) Constr. rmsd 2.96431e+02 -1.00270e+02 1.93866e-04 DD step 6936999 load imb.: force 22.8% Step Time Lambda 6937000 138740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12277e+03 1.23005e+04 2.10511e+01 6.97406e+01 -9.12165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53817e+04 -1.54914e+04 -1.26576e+05 3.14020e+04 -9.51735e+04 Temperature Pressure (bar) Constr. rmsd 3.00376e+02 1.01616e+02 2.01184e-04 DD step 6937499 load imb.: force 19.2% Step Time Lambda 6937500 138750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96177e+03 1.22216e+04 1.99137e+01 6.15644e+01 -9.16774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48224e+04 -1.51815e+04 -1.26416e+05 3.19681e+04 -9.44484e+04 Temperature Pressure (bar) Constr. rmsd 3.05791e+02 -3.02075e+01 2.08347e-04 DD step 6937999 load imb.: force 17.0% Step Time Lambda 6938000 138760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01185e+03 1.21494e+04 3.41411e+01 5.88660e+01 -9.10589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46487e+04 -1.52533e+04 -1.25707e+05 3.08482e+04 -9.48583e+04 Temperature Pressure (bar) Constr. rmsd 2.95078e+02 -9.74321e+00 1.96303e-04 DD step 6938499 load imb.: force 21.9% Step Time Lambda 6938500 138770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96236e+03 1.22762e+04 3.02453e+01 6.62971e+01 -9.12826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54251e+04 -1.52462e+04 -1.26619e+05 3.11120e+04 -9.55067e+04 Temperature Pressure (bar) Constr. rmsd 2.97601e+02 2.71062e-01 1.97275e-04 DD step 6938999 load imb.: force 19.3% Step Time Lambda 6939000 138780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01167e+03 1.23770e+04 4.59110e+01 6.39182e+01 -9.08780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51474e+04 -1.51939e+04 -1.25721e+05 3.12883e+04 -9.44325e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 1.55499e+01 1.92705e-04 DD step 6939499 load imb.: force 24.3% Step Time Lambda 6939500 138790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94543e+03 1.19667e+04 3.01016e+01 8.02300e+01 -9.08915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42616e+04 -1.50292e+04 -1.25160e+05 3.17169e+04 -9.34429e+04 Temperature Pressure (bar) Constr. rmsd 3.03388e+02 -6.72723e+01 1.97942e-04 DD step 6939999 load imb.: force 17.2% Step Time Lambda 6940000 138800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98572e+03 1.22196e+04 5.29885e+01 6.21267e+01 -9.07266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46080e+04 -1.51830e+04 -1.25197e+05 3.14835e+04 -9.37137e+04 Temperature Pressure (bar) Constr. rmsd 3.01155e+02 -4.07043e+00 1.98123e-04 DD step 6940499 load imb.: force 22.3% Step Time Lambda 6940500 138810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96627e+03 1.20825e+04 2.96683e+01 5.46156e+01 -9.07214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49888e+04 -1.52182e+04 -1.25795e+05 3.14825e+04 -9.43128e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 1.05317e+02 2.00463e-04 DD step 6940999 load imb.: force 27.1% Step Time Lambda 6941000 138820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14437e+03 1.21587e+04 3.05502e+01 7.00887e+01 -9.09609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46573e+04 -1.53680e+04 -1.25582e+05 3.13377e+04 -9.42448e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 1.43429e+02 2.05761e-04 DD step 6941499 load imb.: force 21.3% Step Time Lambda 6941500 138830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03410e+03 1.20111e+04 3.00547e+01 6.35512e+01 -9.08781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43809e+04 -1.51978e+04 -1.25318e+05 3.14083e+04 -9.39097e+04 Temperature Pressure (bar) Constr. rmsd 3.00435e+02 2.38511e+00 1.88816e-04 DD step 6941999 load imb.: force 24.3% Step Time Lambda 6942000 138840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19271e+03 1.23034e+04 3.27841e+01 4.18086e+01 -9.19290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44601e+04 -1.52444e+04 -1.26063e+05 3.13834e+04 -9.46793e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 -1.15623e+02 1.82054e-04 DD step 6942499 load imb.: force 20.3% Step Time Lambda 6942500 138850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24973e+03 1.24194e+04 2.51794e+01 6.56599e+01 -9.15108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56622e+04 -1.52795e+04 -1.26693e+05 3.15321e+04 -9.51604e+04 Temperature Pressure (bar) Constr. rmsd 3.01620e+02 -7.67326e+00 2.00413e-04 DD step 6942999 load imb.: force 25.5% Step Time Lambda 6943000 138860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95273e+03 1.21667e+04 2.33511e+01 6.37105e+01 -9.14725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49716e+04 -1.52120e+04 -1.26450e+05 3.09066e+04 -9.55431e+04 Temperature Pressure (bar) Constr. rmsd 2.95637e+02 5.94406e+01 1.90702e-04 DD step 6943499 load imb.: force 24.6% Step Time Lambda 6943500 138870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96578e+03 1.23485e+04 2.26221e+01 4.41084e+01 -9.11172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45961e+04 -1.51762e+04 -1.25509e+05 3.15048e+04 -9.40038e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 1.83041e+01 1.88128e-04 DD step 6943999 load imb.: force 19.3% Step Time Lambda 6944000 138880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99694e+03 1.23817e+04 2.85295e+01 5.00022e+01 -9.07646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49721e+04 -1.52917e+04 -1.25571e+05 3.14888e+04 -9.40825e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 1.88651e+01 1.98838e-04 DD step 6944499 load imb.: force 20.8% Step Time Lambda 6944500 138890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12350e+03 1.23754e+04 4.39676e+01 7.70894e+01 -9.14751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45275e+04 -1.52880e+04 -1.25671e+05 3.13396e+04 -9.43309e+04 Temperature Pressure (bar) Constr. rmsd 2.99779e+02 6.22485e+00 1.92318e-04 DD step 6944999 load imb.: force 19.0% Step Time Lambda 6945000 138900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11036e+03 1.21565e+04 2.66243e+01 6.68081e+01 -9.11351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48370e+04 -1.52674e+04 -1.25879e+05 3.14004e+04 -9.44788e+04 Temperature Pressure (bar) Constr. rmsd 3.00360e+02 3.86405e+01 1.98308e-04 DD step 6945499 load imb.: force 20.7% Step Time Lambda 6945500 138910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05003e+03 1.20675e+04 1.37633e+01 7.96593e+01 -9.12229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48753e+04 -1.51197e+04 -1.26007e+05 3.16894e+04 -9.43174e+04 Temperature Pressure (bar) Constr. rmsd 3.03125e+02 -1.09850e+01 2.01709e-04 DD step 6945999 load imb.: force 19.2% Step Time Lambda 6946000 138920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13042e+03 1.21769e+04 3.25880e+01 7.21623e+01 -9.09890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45015e+04 -1.51677e+04 -1.25246e+05 3.12084e+04 -9.40378e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 5.21214e+01 1.94254e-04 DD step 6946499 load imb.: force 19.7% Step Time Lambda 6946500 138930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08274e+03 1.21922e+04 3.87502e+01 7.12498e+01 -9.14150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41672e+04 -1.50071e+04 -1.25204e+05 3.13601e+04 -9.38441e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 1.91337e+01 1.85051e-04 DD step 6946999 load imb.: force 20.3% Step Time Lambda 6947000 138940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35361e+03 1.23316e+04 3.62223e+01 6.35630e+01 -9.20993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46942e+04 -1.53192e+04 -1.26328e+05 3.12775e+04 -9.50504e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 1.39783e+02 2.05911e-04 DD step 6947499 load imb.: force 22.4% Step Time Lambda 6947500 138950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14762e+03 1.22780e+04 2.93336e+01 8.08097e+01 -9.14756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46794e+04 -1.51022e+04 -1.25721e+05 3.17752e+04 -9.39462e+04 Temperature Pressure (bar) Constr. rmsd 3.03945e+02 -8.77110e+00 1.90975e-04 DD step 6947999 load imb.: force 19.1% Step Time Lambda 6948000 138960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00018e+03 1.19593e+04 1.21876e+01 5.47370e+01 -9.15929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43006e+04 -1.49767e+04 -1.25844e+05 3.13011e+04 -9.45427e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 -4.91577e+01 1.82838e-04 DD step 6948499 load imb.: force 21.4% Step Time Lambda 6948500 138970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94617e+03 1.23438e+04 2.23146e+01 7.88310e+01 -9.16589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50892e+04 -1.52782e+04 -1.26635e+05 3.18009e+04 -9.48344e+04 Temperature Pressure (bar) Constr. rmsd 3.04191e+02 2.24284e+01 1.91671e-04 DD step 6948999 load imb.: force 17.7% Step Time Lambda 6949000 138980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01895e+03 1.22319e+04 3.82223e+01 6.51272e+01 -9.10531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44861e+04 -1.52992e+04 -1.25484e+05 3.14728e+04 -9.40114e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 -1.48344e+01 1.98980e-04 DD step 6949499 load imb.: force 23.9% Step Time Lambda 6949500 138990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09897e+03 1.22018e+04 3.14621e+01 6.32003e+01 -9.13887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51652e+04 -1.53222e+04 -1.26481e+05 3.17299e+04 -9.47508e+04 Temperature Pressure (bar) Constr. rmsd 3.03511e+02 -3.65550e+01 1.89902e-04 DD step 6949999 load imb.: force 18.5% Step Time Lambda 6950000 139000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18692e+03 1.24244e+04 2.88011e+01 6.49704e+01 -9.16243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48723e+04 -1.53158e+04 -1.26107e+05 3.18529e+04 -9.42543e+04 Temperature Pressure (bar) Constr. rmsd 3.04689e+02 -8.71510e+01 1.99557e-04 DD step 6950499 load imb.: force 18.0% Step Time Lambda 6950500 139010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01731e+03 1.22917e+04 2.48375e+01 6.65017e+01 -9.15995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42197e+04 -1.52388e+04 -1.25658e+05 3.08566e+04 -9.48010e+04 Temperature Pressure (bar) Constr. rmsd 2.95159e+02 -2.36195e+01 1.86677e-04 DD step 6950999 load imb.: force 26.9% Step Time Lambda 6951000 139020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00584e+03 1.23240e+04 1.75253e+01 4.56801e+01 -9.11448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51812e+04 -1.53023e+04 -1.26235e+05 3.11044e+04 -9.51309e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 -3.57116e+01 1.93408e-04 DD step 6951499 load imb.: force 24.0% Step Time Lambda 6951500 139030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22148e+03 1.21732e+04 2.93963e+01 6.14938e+01 -9.12897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43376e+04 -1.53366e+04 -1.25478e+05 3.07079e+04 -9.47705e+04 Temperature Pressure (bar) Constr. rmsd 2.93736e+02 2.62452e+01 1.98693e-04 DD step 6951999 load imb.: force 18.7% Step Time Lambda 6952000 139040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26044e+03 1.23526e+04 4.45409e+01 5.24285e+01 -9.08887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51863e+04 -1.53347e+04 -1.25700e+05 3.12084e+04 -9.44913e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 -2.63331e+01 1.92652e-04 DD step 6952499 load imb.: force 19.6% Step Time Lambda 6952500 139050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42215e+03 1.22104e+04 2.08660e+01 5.68718e+01 -9.15837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50032e+04 -1.53254e+04 -1.26202e+05 3.11817e+04 -9.50203e+04 Temperature Pressure (bar) Constr. rmsd 2.98268e+02 5.03726e+01 1.96767e-04 DD step 6952999 load imb.: force 17.2% Step Time Lambda 6953000 139060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02216e+03 1.21395e+04 2.25850e+01 6.02874e+01 -9.16166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45686e+04 -1.52569e+04 -1.26198e+05 3.11697e+04 -9.50278e+04 Temperature Pressure (bar) Constr. rmsd 2.98154e+02 5.14799e+00 1.98816e-04 DD step 6953499 load imb.: force 19.8% Step Time Lambda 6953500 139070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89253e+03 1.21431e+04 3.09236e+01 5.95415e+01 -9.09346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53380e+04 -1.51726e+04 -1.26319e+05 3.09921e+04 -9.53271e+04 Temperature Pressure (bar) Constr. rmsd 2.96454e+02 9.35961e+01 1.89835e-04 DD step 6953999 load imb.: force 21.3% Step Time Lambda 6954000 139080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14356e+03 1.21001e+04 3.13474e+01 5.77951e+01 -9.12279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48962e+04 -1.52422e+04 -1.26033e+05 3.17932e+04 -9.42403e+04 Temperature Pressure (bar) Constr. rmsd 3.04117e+02 -5.20053e+01 1.96800e-04 DD step 6954499 load imb.: force 23.2% Step Time Lambda 6954500 139090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31107e+03 1.20569e+04 1.85006e+01 8.35336e+01 -9.15240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46013e+04 -1.52659e+04 -1.25921e+05 3.12172e+04 -9.47040e+04 Temperature Pressure (bar) Constr. rmsd 2.98608e+02 4.49115e+01 1.91630e-04 DD step 6954999 load imb.: force 21.5% Step Time Lambda 6955000 139100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05903e+03 1.22473e+04 2.36176e+01 7.27230e+01 -9.16802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43645e+04 -1.52633e+04 -1.25905e+05 3.12991e+04 -9.46061e+04 Temperature Pressure (bar) Constr. rmsd 2.99391e+02 2.33934e+01 1.99683e-04 DD step 6955499 load imb.: force 19.4% Step Time Lambda 6955500 139110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17733e+03 1.23278e+04 1.97132e+01 7.88764e+01 -9.17047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47194e+04 -1.53388e+04 -1.26159e+05 3.14305e+04 -9.47287e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 -3.56031e+01 1.77260e-04 DD step 6955999 load imb.: force 24.7% Step Time Lambda 6956000 139120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03938e+03 1.23024e+04 3.03128e+01 4.64484e+01 -9.13869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47184e+04 -1.51393e+04 -1.25826e+05 3.14643e+04 -9.43617e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 6.38778e+01 2.01093e-04 DD step 6956499 load imb.: force 21.2% Step Time Lambda 6956500 139130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19361e+03 1.22695e+04 2.27042e+01 3.82420e+01 -9.17712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45197e+04 -1.51781e+04 -1.25945e+05 3.08701e+04 -9.50748e+04 Temperature Pressure (bar) Constr. rmsd 2.95287e+02 3.01467e+01 1.91432e-04 DD step 6956999 load imb.: force 22.1% Step Time Lambda 6957000 139140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93834e+03 1.23073e+04 3.01749e+01 5.79840e+01 -9.14367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45110e+04 -1.53188e+04 -1.25933e+05 3.15348e+04 -9.43977e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 6.04230e+01 2.08731e-04 DD step 6957499 load imb.: force 21.4% Step Time Lambda 6957500 139150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12222e+03 1.23060e+04 2.04014e+01 6.46275e+01 -9.12891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49774e+04 -1.51488e+04 -1.25902e+05 3.14843e+04 -9.44178e+04 Temperature Pressure (bar) Constr. rmsd 3.01162e+02 -5.57217e+00 2.05117e-04 DD step 6957999 load imb.: force 24.0% Step Time Lambda 6958000 139160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00050e+03 1.24107e+04 2.08085e+01 6.54591e+01 -9.09327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49650e+04 -1.52422e+04 -1.25642e+05 3.16780e+04 -9.39644e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 -6.80575e+01 1.99232e-04 DD step 6958499 load imb.: force 23.9% Step Time Lambda 6958500 139170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14947e+03 1.23371e+04 2.19017e+01 1.00594e+02 -9.15551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50279e+04 -1.52815e+04 -1.26255e+05 3.19502e+04 -9.43053e+04 Temperature Pressure (bar) Constr. rmsd 3.05619e+02 7.07313e+01 1.87610e-04 DD step 6958999 load imb.: force 21.4% Step Time Lambda 6959000 139180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06797e+03 1.21989e+04 1.96332e+01 7.42607e+01 -9.15194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52881e+04 -1.54036e+04 -1.26850e+05 3.19609e+04 -9.48895e+04 Temperature Pressure (bar) Constr. rmsd 3.05721e+02 -1.41402e+01 1.88834e-04 DD step 6959499 load imb.: force 21.5% Step Time Lambda 6959500 139190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97840e+03 1.22641e+04 4.13989e+01 6.52338e+01 -9.13707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48061e+04 -1.51850e+04 -1.26013e+05 3.12850e+04 -9.47277e+04 Temperature Pressure (bar) Constr. rmsd 2.99256e+02 -4.80815e+01 1.91906e-04 DD step 6959999 load imb.: force 21.6% Step Time Lambda 6960000 139200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00619e+03 1.22747e+04 2.20291e+01 6.55572e+01 -9.08708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49559e+04 -1.52229e+04 -1.25681e+05 3.14515e+04 -9.42296e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 4.33064e+01 2.00053e-04 DD step 6960499 load imb.: force 20.2% Step Time Lambda 6960500 139210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20449e+03 1.23428e+04 2.84047e+01 7.94687e+01 -9.14167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50381e+04 -1.52951e+04 -1.26095e+05 3.16301e+04 -9.44647e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 1.07599e+01 1.90250e-04 DD step 6960999 load imb.: force 21.3% Step Time Lambda 6961000 139220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93393e+03 1.21819e+04 2.60844e+01 6.75202e+01 -9.10639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51425e+04 -1.52358e+04 -1.26233e+05 3.13662e+04 -9.48666e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 -3.61247e+01 2.01242e-04 DD step 6961499 load imb.: force 20.9% Step Time Lambda 6961500 139230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96767e+03 1.22246e+04 2.66275e+01 6.53349e+01 -9.14211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37914e+04 -1.51358e+04 -1.25064e+05 3.17681e+04 -9.32959e+04 Temperature Pressure (bar) Constr. rmsd 3.03878e+02 -1.24327e+02 2.21671e-04 DD step 6961999 load imb.: force 18.7% Step Time Lambda 6962000 139240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85993e+03 1.22797e+04 4.83870e+01 6.61479e+01 -9.12930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55614e+04 -1.52253e+04 -1.26826e+05 3.14974e+04 -9.53282e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 7.17760e+01 2.02989e-04 DD step 6962499 load imb.: force 25.3% Step Time Lambda 6962500 139250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87763e+03 1.20789e+04 2.57410e+01 5.17012e+01 -9.12412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46150e+04 -1.51037e+04 -1.25926e+05 3.15360e+04 -9.43898e+04 Temperature Pressure (bar) Constr. rmsd 3.01657e+02 8.11166e+01 1.99533e-04 DD step 6962999 load imb.: force 22.5% Step Time Lambda 6963000 139260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13271e+03 1.22570e+04 2.24050e+01 4.88569e+01 -9.15874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49761e+04 -1.51587e+04 -1.26261e+05 3.11591e+04 -9.51021e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 4.36105e+01 1.97097e-04 DD step 6963499 load imb.: force 21.5% Step Time Lambda 6963500 139270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15965e+03 1.22421e+04 2.56177e+01 6.18732e+01 -9.15027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42070e+04 -1.52185e+04 -1.25439e+05 3.13669e+04 -9.40721e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 -3.11219e+01 1.92124e-04 DD step 6963999 load imb.: force 23.5% Step Time Lambda 6964000 139280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96922e+03 1.24752e+04 4.58546e+01 5.28373e+01 -9.10660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46974e+04 -1.51672e+04 -1.25387e+05 3.10162e+04 -9.43712e+04 Temperature Pressure (bar) Constr. rmsd 2.96685e+02 -4.43302e+01 1.80725e-04 DD step 6964499 load imb.: force 20.6% Step Time Lambda 6964500 139290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97821e+03 1.20392e+04 2.28595e+01 5.32176e+01 -9.13797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44024e+04 -1.49938e+04 -1.25682e+05 3.10249e+04 -9.46576e+04 Temperature Pressure (bar) Constr. rmsd 2.96769e+02 -5.39113e+01 1.76075e-04 DD step 6964999 load imb.: force 20.5% Step Time Lambda 6965000 139300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07657e+03 1.21386e+04 4.18651e+01 7.25226e+01 -9.13797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.52510e+04 -1.26063e+05 3.13914e+04 -9.46715e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 2.14364e+01 2.02267e-04 DD step 6965499 load imb.: force 27.4% Step Time Lambda 6965500 139310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99886e+03 1.24293e+04 2.20538e+01 7.52401e+01 -9.06625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49976e+04 -1.53423e+04 -1.25477e+05 3.13249e+04 -9.41522e+04 Temperature Pressure (bar) Constr. rmsd 2.99638e+02 1.21447e+00 1.91898e-04 DD step 6965999 load imb.: force 19.9% Step Time Lambda 6966000 139320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04246e+03 1.23169e+04 4.39863e+01 6.76165e+01 -9.15624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52500e+04 -1.53226e+04 -1.26664e+05 3.16146e+04 -9.50494e+04 Temperature Pressure (bar) Constr. rmsd 3.02409e+02 -7.12192e+01 1.88821e-04 DD step 6966499 load imb.: force 19.5% Step Time Lambda 6966500 139330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17449e+03 1.22127e+04 5.74022e+01 6.41942e+01 -9.12498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46414e+04 -1.52575e+04 -1.25640e+05 3.12977e+04 -9.43423e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 -2.70985e+01 1.89553e-04 DD step 6966999 load imb.: force 20.2% Step Time Lambda 6967000 139340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98820e+03 1.23665e+04 2.08767e+01 7.03161e+01 -9.10775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48159e+04 -1.52176e+04 -1.25665e+05 3.14941e+04 -9.41710e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 -6.43232e+01 1.84775e-04 DD step 6967499 load imb.: force 23.2% Step Time Lambda 6967500 139350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00007e+03 1.23139e+04 3.02511e+01 6.33469e+01 -9.11024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52110e+04 -1.52239e+04 -1.26130e+05 3.15284e+04 -9.46014e+04 Temperature Pressure (bar) Constr. rmsd 3.01585e+02 -7.91283e+01 1.96988e-04 DD step 6967999 load imb.: force 17.3% Step Time Lambda 6968000 139360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99689e+03 1.21231e+04 3.85496e+01 4.62018e+01 -9.07743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45981e+04 -1.50729e+04 -1.25241e+05 3.17800e+04 -9.34605e+04 Temperature Pressure (bar) Constr. rmsd 3.03991e+02 1.19963e+02 2.05493e-04 DD step 6968499 load imb.: force 22.0% Step Time Lambda 6968500 139370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04067e+03 1.22643e+04 3.38209e+01 5.74887e+01 -9.14476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47696e+04 -1.51088e+04 -1.25930e+05 3.13821e+04 -9.45477e+04 Temperature Pressure (bar) Constr. rmsd 3.00185e+02 9.65865e+00 2.01821e-04 DD step 6968999 load imb.: force 18.5% Step Time Lambda 6969000 139380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11804e+03 1.24063e+04 2.97502e+01 6.98106e+01 -9.17084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50265e+04 -1.53319e+04 -1.26443e+05 3.14856e+04 -9.49572e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 -1.44804e+01 2.08289e-04 DD step 6969499 load imb.: force 23.0% Step Time Lambda 6969500 139390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00236e+03 1.24179e+04 3.50177e+01 7.43901e+01 -9.14639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46760e+04 -1.53559e+04 -1.25966e+05 3.05945e+04 -9.53716e+04 Temperature Pressure (bar) Constr. rmsd 2.92651e+02 -9.80733e+00 1.84966e-04 DD step 6969999 load imb.: force 27.1% Step Time Lambda 6970000 139400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10401e+03 1.25273e+04 3.98796e+01 8.60707e+01 -9.07688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52271e+04 -1.53104e+04 -1.25549e+05 3.15965e+04 -9.39526e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 -8.25244e+01 1.98313e-04 DD step 6970499 load imb.: force 22.7% Step Time Lambda 6970500 139410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10754e+03 1.22726e+04 3.54053e+01 7.02911e+01 -9.07489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50381e+04 -1.52976e+04 -1.25599e+05 3.14798e+04 -9.41190e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 -6.24838e+01 2.08829e-04 DD step 6970999 load imb.: force 19.2% Step Time Lambda 6971000 139420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20374e+03 1.22351e+04 4.14485e+01 1.01891e+02 -9.10175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49675e+04 -1.52559e+04 -1.25659e+05 3.14392e+04 -9.42195e+04 Temperature Pressure (bar) Constr. rmsd 3.00731e+02 1.20401e+02 2.02665e-04 DD step 6971499 load imb.: force 19.2% Step Time Lambda 6971500 139430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00099e+03 1.24004e+04 5.75189e+01 1.23669e+02 -9.12564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47152e+04 -1.52326e+04 -1.25622e+05 3.13625e+04 -9.42591e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 -2.09144e+01 1.91489e-04 DD step 6971999 load imb.: force 23.2% Step Time Lambda 6972000 139440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10850e+03 1.23428e+04 2.45491e+01 6.18834e+01 -9.06048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55330e+04 -1.52242e+04 -1.25824e+05 3.14648e+04 -9.43594e+04 Temperature Pressure (bar) Constr. rmsd 3.00976e+02 3.19569e+01 1.98620e-04 DD step 6972499 load imb.: force 22.4% Step Time Lambda 6972500 139450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86213e+03 1.23064e+04 3.75072e+01 5.82499e+01 -9.11789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48214e+04 -1.51107e+04 -1.25847e+05 3.09116e+04 -9.49351e+04 Temperature Pressure (bar) Constr. rmsd 2.95684e+02 1.63509e+00 1.83131e-04 DD step 6972999 load imb.: force 22.1% Step Time Lambda 6973000 139460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09273e+03 1.21434e+04 3.93187e+01 6.94286e+01 -9.15417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45710e+04 -1.51964e+04 -1.25964e+05 3.10181e+04 -9.49460e+04 Temperature Pressure (bar) Constr. rmsd 2.96703e+02 2.61684e+01 1.88753e-04 DD step 6973499 load imb.: force 23.7% Step Time Lambda 6973500 139470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20657e+03 1.25824e+04 3.14271e+01 5.62688e+01 -9.07049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44742e+04 -1.54240e+04 -1.24727e+05 3.14269e+04 -9.32996e+04 Temperature Pressure (bar) Constr. rmsd 3.00614e+02 1.55097e+01 1.99708e-04 DD step 6973999 load imb.: force 20.8% Step Time Lambda 6974000 139480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94777e+03 1.23586e+04 2.76306e+01 7.19506e+01 -9.14114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47359e+04 -1.51363e+04 -1.25878e+05 3.13102e+04 -9.45675e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 -1.40319e+02 2.04626e-04 DD step 6974499 load imb.: force 21.2% Step Time Lambda 6974500 139490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29265e+03 1.23054e+04 3.10945e+01 1.03666e+02 -9.12976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49707e+04 -1.53771e+04 -1.25913e+05 3.10246e+04 -9.48880e+04 Temperature Pressure (bar) Constr. rmsd 2.96766e+02 -2.85543e+01 2.01715e-04 DD step 6974999 load imb.: force 23.1% Step Time Lambda 6975000 139500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13294e+03 1.22254e+04 2.16970e+01 7.95298e+01 -9.07805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46322e+04 -1.51602e+04 -1.25113e+05 3.17939e+04 -9.33195e+04 Temperature Pressure (bar) Constr. rmsd 3.04124e+02 -7.56389e+00 2.06626e-04 DD step 6975499 load imb.: force 21.3% Step Time Lambda 6975500 139510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05062e+03 1.23888e+04 3.57108e+01 6.83510e+01 -9.06964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51226e+04 -1.54160e+04 -1.25692e+05 3.17758e+04 -9.39157e+04 Temperature Pressure (bar) Constr. rmsd 3.03951e+02 -3.83300e+01 1.94845e-04 DD step 6975999 load imb.: force 26.3% Step Time Lambda 6976000 139520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24846e+03 1.23501e+04 4.04199e+01 6.29084e+01 -9.13791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49412e+04 -1.54357e+04 -1.26054e+05 3.16177e+04 -9.44364e+04 Temperature Pressure (bar) Constr. rmsd 3.02438e+02 -3.12762e+00 1.94233e-04 DD step 6976499 load imb.: force 17.5% Step Time Lambda 6976500 139530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05783e+03 1.21788e+04 3.82519e+01 5.72230e+01 -9.07114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47742e+04 -1.52212e+04 -1.25375e+05 3.15482e+04 -9.38266e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 -4.80484e+01 2.02502e-04 DD step 6976999 load imb.: force 25.1% Step Time Lambda 6977000 139540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10382e+03 1.22716e+04 5.11244e+01 6.31585e+01 -9.05582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50399e+04 -1.52995e+04 -1.25408e+05 3.08801e+04 -9.45277e+04 Temperature Pressure (bar) Constr. rmsd 2.95383e+02 3.90683e+01 1.78716e-04 DD step 6977499 load imb.: force 22.1% Step Time Lambda 6977500 139550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15294e+03 1.23087e+04 3.03191e+01 6.96739e+01 -9.14459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52951e+04 -1.53344e+04 -1.26514e+05 3.13178e+04 -9.51960e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 -2.05491e+01 1.99787e-04 DD step 6977999 load imb.: force 24.0% Step Time Lambda 6978000 139560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97834e+03 1.22067e+04 6.01655e+01 8.28248e+01 -9.11593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44306e+04 -1.51589e+04 -1.25421e+05 3.13429e+04 -9.40779e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 1.15834e+02 1.99681e-04 DD step 6978499 load imb.: force 20.0% Step Time Lambda 6978500 139570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06459e+03 1.23537e+04 3.45664e+01 6.84271e+01 -9.12165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57157e+04 -1.51115e+04 -1.26522e+05 3.15412e+04 -9.49812e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 1.07015e+02 2.18754e-04 DD step 6978999 load imb.: force 20.3% Step Time Lambda 6979000 139580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96829e+03 1.22521e+04 3.97072e+01 3.76007e+01 -9.19593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48258e+04 -1.52353e+04 -1.26723e+05 3.13786e+04 -9.53441e+04 Temperature Pressure (bar) Constr. rmsd 3.00152e+02 -4.51084e+01 1.83845e-04 DD step 6979499 load imb.: force 22.8% Step Time Lambda 6979500 139590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11371e+03 1.23075e+04 3.48095e+01 8.18089e+01 -9.10404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51018e+04 -1.52628e+04 -1.25867e+05 3.14680e+04 -9.43992e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 -1.36293e+02 1.95192e-04 DD step 6979999 load imb.: force 20.1% Step Time Lambda 6980000 139600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17475e+03 1.23555e+04 2.57734e+01 6.07513e+01 -9.17037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51612e+04 -1.53312e+04 -1.26579e+05 3.15411e+04 -9.50382e+04 Temperature Pressure (bar) Constr. rmsd 3.01706e+02 2.29421e+01 1.99757e-04 DD step 6980499 load imb.: force 17.4% Step Time Lambda 6980500 139610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32098e+03 1.19702e+04 2.64263e+01 8.40279e+01 -9.15268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41827e+04 -1.51510e+04 -1.25459e+05 3.13181e+04 -9.41408e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 5.46388e+01 1.98910e-04 DD step 6980999 load imb.: force 20.3% Step Time Lambda 6981000 139620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30969e+03 1.23785e+04 3.43087e+01 4.56887e+01 -9.12934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52387e+04 -1.54581e+04 -1.26222e+05 3.16288e+04 -9.45932e+04 Temperature Pressure (bar) Constr. rmsd 3.02545e+02 5.40472e+01 1.98003e-04 DD step 6981499 load imb.: force 21.3% Step Time Lambda 6981500 139630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13127e+03 1.24653e+04 4.80081e+01 5.25439e+01 -9.16737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51239e+04 -1.53239e+04 -1.26424e+05 3.15323e+04 -9.48921e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 1.83774e+01 2.01482e-04 DD step 6981999 load imb.: force 20.9% Step Time Lambda 6982000 139640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25919e+03 1.21166e+04 3.32612e+01 5.52760e+01 -9.07480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48903e+04 -1.52055e+04 -1.25379e+05 3.13863e+04 -9.39932e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 1.12155e+01 2.02375e-04 DD step 6982499 load imb.: force 21.7% Step Time Lambda 6982500 139650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90638e+03 1.22053e+04 2.26465e+01 5.57836e+01 -9.13326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48910e+04 -1.53168e+04 -1.26350e+05 3.14470e+04 -9.49033e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 -5.50141e+01 2.00821e-04 DD step 6982999 load imb.: force 20.4% Step Time Lambda 6983000 139660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25645e+03 1.22188e+04 2.30409e+01 7.82360e+01 -9.11731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46141e+04 -1.52779e+04 -1.25489e+05 3.13930e+04 -9.40956e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -9.23767e+01 2.04408e-04 DD step 6983499 load imb.: force 17.6% Step Time Lambda 6983500 139670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14864e+03 1.19913e+04 2.40115e+01 6.15841e+01 -9.11271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44415e+04 -1.52313e+04 -1.25574e+05 3.12021e+04 -9.43723e+04 Temperature Pressure (bar) Constr. rmsd 2.98464e+02 -7.68394e+01 1.97387e-04 DD step 6983999 load imb.: force 18.3% Step Time Lambda 6984000 139680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14414e+03 1.20583e+04 2.09810e+01 6.76742e+01 -9.11429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44567e+04 -1.52196e+04 -1.25528e+05 3.14860e+04 -9.40421e+04 Temperature Pressure (bar) Constr. rmsd 3.01179e+02 -4.37400e+01 1.92030e-04 DD step 6984499 load imb.: force 20.3% Step Time Lambda 6984500 139690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86855e+03 1.23233e+04 4.16699e+01 5.10422e+01 -9.10266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48087e+04 -1.51114e+04 -1.25662e+05 3.08424e+04 -9.48197e+04 Temperature Pressure (bar) Constr. rmsd 2.95022e+02 5.71427e+01 1.88785e-04 DD step 6984999 load imb.: force 19.0% Step Time Lambda 6985000 139700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97022e+03 1.24513e+04 3.14384e+01 6.28977e+01 -9.14550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51478e+04 -1.52495e+04 -1.26336e+05 3.16036e+04 -9.47327e+04 Temperature Pressure (bar) Constr. rmsd 3.02304e+02 -5.09871e+01 2.07485e-04 DD step 6985499 load imb.: force 20.4% Step Time Lambda 6985500 139710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98684e+03 1.23534e+04 3.69891e+01 6.97376e+01 -9.09749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54333e+04 -1.51946e+04 -1.26156e+05 3.12329e+04 -9.49230e+04 Temperature Pressure (bar) Constr. rmsd 2.98758e+02 2.65523e+01 1.99058e-04 DD step 6985999 load imb.: force 25.5% Step Time Lambda 6986000 139720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06293e+03 1.23085e+04 2.19003e+01 5.96319e+01 -9.13140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51265e+04 -1.53264e+04 -1.26314e+05 3.15354e+04 -9.47784e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 1.10230e+01 2.04228e-04 DD step 6986499 load imb.: force 22.0% Step Time Lambda 6986500 139730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09956e+03 1.22896e+04 2.39296e+01 5.66949e+01 -9.10082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43998e+04 -1.51902e+04 -1.25128e+05 3.11194e+04 -9.40091e+04 Temperature Pressure (bar) Constr. rmsd 2.97673e+02 8.27026e+00 1.97755e-04 DD step 6986999 load imb.: force 19.1% Step Time Lambda 6987000 139740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16594e+03 1.21797e+04 2.67377e+01 4.71128e+01 -9.11297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49126e+04 -1.52128e+04 -1.25836e+05 3.17822e+04 -9.40533e+04 Temperature Pressure (bar) Constr. rmsd 3.04012e+02 4.11405e+01 1.91275e-04 DD step 6987499 load imb.: force 20.9% Step Time Lambda 6987500 139750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15013e+03 1.22485e+04 2.13247e+01 5.06921e+01 -9.11338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51021e+04 -1.53572e+04 -1.26122e+05 3.13104e+04 -9.48121e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 -4.52860e+01 2.10807e-04 DD step 6987999 load imb.: force 22.8% Step Time Lambda 6988000 139760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86889e+03 1.24238e+04 2.96754e+01 7.74486e+01 -9.06494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51089e+04 -1.53108e+04 -1.25669e+05 3.15075e+04 -9.41618e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 -6.63912e+01 1.94413e-04 DD step 6988499 load imb.: force 19.9% Step Time Lambda 6988500 139770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35583e+03 1.21364e+04 2.62465e+01 4.94610e+01 -9.09145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49604e+04 -1.52847e+04 -1.25592e+05 3.12415e+04 -9.43501e+04 Temperature Pressure (bar) Constr. rmsd 2.98840e+02 6.58309e+01 1.91151e-04 DD step 6988999 load imb.: force 18.4% Step Time Lambda 6989000 139780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18060e+03 1.23686e+04 2.84248e+01 6.80329e+01 -9.18432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45469e+04 -1.52261e+04 -1.25971e+05 3.12420e+04 -9.47286e+04 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 -2.41954e+01 1.94562e-04 DD step 6989499 load imb.: force 18.7% Step Time Lambda 6989500 139790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04173e+03 1.24162e+04 2.51714e+01 7.93303e+01 -9.09634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55483e+04 -1.54847e+04 -1.26434e+05 3.17782e+04 -9.46558e+04 Temperature Pressure (bar) Constr. rmsd 3.03974e+02 4.98367e+01 2.09099e-04 DD step 6989999 load imb.: force 19.4% Step Time Lambda 6990000 139800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00475e+03 1.20327e+04 4.04170e+01 6.13322e+01 -9.10961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45744e+04 -1.50604e+04 -1.25592e+05 3.11896e+04 -9.44020e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 5.60797e+01 2.00882e-04 DD step 6990499 load imb.: force 18.8% Step Time Lambda 6990500 139810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25147e+03 1.22332e+04 2.88407e+01 5.30367e+01 -9.04181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52778e+04 -1.52749e+04 -1.25404e+05 3.18126e+04 -9.35916e+04 Temperature Pressure (bar) Constr. rmsd 3.04303e+02 -7.43646e+01 1.99838e-04 DD step 6990999 load imb.: force 25.7% Step Time Lambda 6991000 139820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10503e+03 1.23503e+04 2.96263e+01 4.39401e+01 -9.08991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48427e+04 -1.52774e+04 -1.25490e+05 3.17606e+04 -9.37296e+04 Temperature Pressure (bar) Constr. rmsd 3.03806e+02 2.17106e+00 2.01213e-04 DD step 6991499 load imb.: force 22.1% Step Time Lambda 6991500 139830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26016e+03 1.20530e+04 3.12996e+01 4.91563e+01 -9.11050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42159e+04 -1.51005e+04 -1.25028e+05 3.16121e+04 -9.34157e+04 Temperature Pressure (bar) Constr. rmsd 3.02385e+02 5.15690e+00 1.94809e-04 DD step 6991999 load imb.: force 24.2% Step Time Lambda 6992000 139840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08699e+03 1.22323e+04 2.43990e+01 5.67857e+01 -9.14209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52884e+04 -1.53121e+04 -1.26621e+05 3.15317e+04 -9.50892e+04 Temperature Pressure (bar) Constr. rmsd 3.01616e+02 -5.43759e+00 2.01322e-04 DD step 6992499 load imb.: force 19.5% Step Time Lambda 6992500 139850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88811e+03 1.24195e+04 3.55254e+01 7.43721e+01 -9.06634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58666e+04 -1.53271e+04 -1.26440e+05 3.13138e+04 -9.51258e+04 Temperature Pressure (bar) Constr. rmsd 2.99532e+02 -3.91365e+00 2.00266e-04 DD step 6992999 load imb.: force 26.2% Step Time Lambda 6993000 139860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00906e+03 1.19209e+04 2.14346e+01 7.98712e+01 -9.10744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46442e+04 -1.51538e+04 -1.25841e+05 3.15085e+04 -9.43327e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 -1.72389e+01 1.98603e-04 DD step 6993499 load imb.: force 18.2% Step Time Lambda 6993500 139870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13759e+03 1.23387e+04 2.98296e+01 4.23808e+01 -9.09699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48729e+04 -1.52835e+04 -1.25578e+05 3.12370e+04 -9.43407e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 6.50791e+01 1.96633e-04 DD step 6993999 load imb.: force 20.2% Step Time Lambda 6994000 139880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29454e+03 1.22072e+04 2.57871e+01 5.82127e+01 -9.12463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46627e+04 -1.52947e+04 -1.25618e+05 3.13621e+04 -9.42558e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 4.49144e+01 2.07113e-04 DD step 6994499 load imb.: force 19.7% Step Time Lambda 6994500 139890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10623e+03 1.22738e+04 2.04068e+01 5.83717e+01 -9.09570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47221e+04 -1.51993e+04 -1.25420e+05 3.16248e+04 -9.37950e+04 Temperature Pressure (bar) Constr. rmsd 3.02506e+02 -2.77841e+01 1.98163e-04 DD step 6994999 load imb.: force 22.1% Step Time Lambda 6995000 139900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20179e+03 1.21987e+04 2.12090e+01 5.21800e+01 -9.06430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52666e+04 -1.52847e+04 -1.25720e+05 3.16334e+04 -9.40870e+04 Temperature Pressure (bar) Constr. rmsd 3.02589e+02 -7.53771e+01 2.02890e-04 DD step 6995499 load imb.: force 19.2% Step Time Lambda 6995500 139910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08138e+03 1.21312e+04 3.34872e+01 4.74562e+01 -9.11705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47006e+04 -1.51893e+04 -1.25767e+05 3.13580e+04 -9.44088e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 -6.74898e+00 1.98455e-04 DD step 6995999 load imb.: force 17.4% Step Time Lambda 6996000 139920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19793e+03 1.20925e+04 4.27726e+01 5.27461e+01 -9.16801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46628e+04 -1.52455e+04 -1.26202e+05 3.17379e+04 -9.44645e+04 Temperature Pressure (bar) Constr. rmsd 3.03588e+02 3.89302e+01 1.94978e-04 DD step 6996499 load imb.: force 22.7% Step Time Lambda 6996500 139930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11531e+03 1.22390e+04 3.77322e+01 5.85428e+01 -9.18153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44146e+04 -1.52374e+04 -1.26017e+05 3.13270e+04 -9.46897e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 2.86816e+01 2.09216e-04 DD step 6996999 load imb.: force 23.5% Step Time Lambda 6997000 139940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00170e+03 1.23720e+04 1.43896e+01 5.12000e+01 -9.13306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46935e+04 -1.52597e+04 -1.25844e+05 3.13160e+04 -9.45285e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 -6.25589e+01 1.93502e-04 DD step 6997499 load imb.: force 22.4% Step Time Lambda 6997500 139950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16426e+03 1.22712e+04 2.93650e+01 5.00585e+01 -9.09593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55806e+04 -1.53802e+04 -1.26405e+05 3.12376e+04 -9.51676e+04 Temperature Pressure (bar) Constr. rmsd 2.98803e+02 -4.46440e+01 2.02749e-04 DD step 6997999 load imb.: force 23.5% Step Time Lambda 6998000 139960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26887e+03 1.20018e+04 2.29683e+01 6.83119e+01 -9.13765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45331e+04 -1.52700e+04 -1.25818e+05 3.11899e+04 -9.46279e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 -1.50712e+01 1.87183e-04 DD step 6998499 load imb.: force 18.5% Step Time Lambda 6998500 139970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20436e+03 1.22537e+04 2.88337e+01 4.23014e+01 -9.13703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54058e+04 -1.52609e+04 -1.26508e+05 3.13145e+04 -9.51932e+04 Temperature Pressure (bar) Constr. rmsd 2.99539e+02 4.15311e+01 1.92612e-04 DD step 6998999 load imb.: force 22.2% Step Time Lambda 6999000 139980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14980e+03 1.20677e+04 2.39093e+01 7.14743e+01 -9.13825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36351e+04 -1.51692e+04 -1.24874e+05 3.16326e+04 -9.32413e+04 Temperature Pressure (bar) Constr. rmsd 3.02581e+02 9.70012e+00 2.07722e-04 DD step 6999499 load imb.: force 22.0% Step Time Lambda 6999500 139990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18178e+03 1.22146e+04 2.82908e+01 6.77630e+01 -9.13166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48000e+04 -1.53503e+04 -1.25974e+05 3.11592e+04 -9.48152e+04 Temperature Pressure (bar) Constr. rmsd 2.98053e+02 9.73591e+01 1.94842e-04 DD step 6999999 load imb.: force 26.3% Step Time Lambda 7000000 140000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06778e+03 1.22818e+04 4.64801e+01 4.89394e+01 -9.13206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57353e+04 -1.53360e+04 -1.26947e+05 3.09631e+04 -9.59838e+04 Temperature Pressure (bar) Constr. rmsd 2.96177e+02 1.18150e+02 1.84989e-04 DD step 7000499 load imb.: force 19.4% Step Time Lambda 7000500 140010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13983e+03 1.22005e+04 3.33641e+01 1.06033e+02 -9.14526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48538e+04 -1.52689e+04 -1.26096e+05 3.15705e+04 -9.45250e+04 Temperature Pressure (bar) Constr. rmsd 3.01987e+02 6.66396e+01 1.90950e-04 DD step 7000999 load imb.: force 20.0% Step Time Lambda 7001000 140020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23712e+03 1.18826e+04 1.52397e+01 4.68584e+01 -9.07279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37458e+04 -1.51770e+04 -1.24469e+05 3.15724e+04 -9.28964e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 4.83495e+01 2.04898e-04 DD step 7001499 load imb.: force 23.4% Step Time Lambda 7001500 140030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98706e+03 1.23967e+04 2.55779e+01 5.90275e+01 -9.09216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51160e+04 -1.52199e+04 -1.25789e+05 3.12721e+04 -9.45170e+04 Temperature Pressure (bar) Constr. rmsd 2.99133e+02 2.65905e+01 1.87329e-04 DD step 7001999 load imb.: force 20.3% Step Time Lambda 7002000 140040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96380e+03 1.23760e+04 2.50639e+01 6.13158e+01 -9.08340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48898e+04 -1.52628e+04 -1.25560e+05 3.21118e+04 -9.34486e+04 Temperature Pressure (bar) Constr. rmsd 3.07165e+02 7.63153e+01 2.00903e-04 DD step 7002499 load imb.: force 21.1% Step Time Lambda 7002500 140050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94371e+03 1.22408e+04 3.37811e+01 6.73804e+01 -9.13650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49342e+04 -1.53246e+04 -1.26338e+05 3.16070e+04 -9.47311e+04 Temperature Pressure (bar) Constr. rmsd 3.02336e+02 -6.06790e+00 2.02632e-04 DD step 7002999 load imb.: force 20.4% Step Time Lambda 7003000 140060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15508e+03 1.20406e+04 2.77037e+01 6.32295e+01 -9.07017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46404e+04 -1.52516e+04 -1.25307e+05 3.11875e+04 -9.41196e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 4.28413e+01 1.95390e-04 DD step 7003499 load imb.: force 22.5% Step Time Lambda 7003500 140070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07632e+03 1.22643e+04 4.06731e+01 6.05263e+01 -9.10221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50498e+04 -1.51824e+04 -1.25812e+05 3.10956e+04 -9.47168e+04 Temperature Pressure (bar) Constr. rmsd 2.97445e+02 -3.05635e+01 1.87514e-04 DD step 7003999 load imb.: force 21.1% Step Time Lambda 7004000 140080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26041e+03 1.22422e+04 2.36274e+01 6.48052e+01 -9.07675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50001e+04 -1.53390e+04 -1.25515e+05 3.14812e+04 -9.40343e+04 Temperature Pressure (bar) Constr. rmsd 3.01133e+02 8.68214e+00 1.99941e-04 DD step 7004499 load imb.: force 18.7% Step Time Lambda 7004500 140090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94670e+03 1.21356e+04 3.54249e+01 5.87174e+01 -9.12230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42492e+04 -1.51459e+04 -1.25442e+05 3.14554e+04 -9.39863e+04 Temperature Pressure (bar) Constr. rmsd 3.00886e+02 -1.23110e+02 1.86721e-04 DD step 7004999 load imb.: force 18.3% Step Time Lambda 7005000 140100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17506e+03 1.21372e+04 3.66413e+01 7.38825e+01 -9.12332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47018e+04 -1.51103e+04 -1.25623e+05 3.13653e+04 -9.42572e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 -4.98293e+01 2.01759e-04 DD step 7005499 load imb.: force 20.4% Step Time Lambda 7005500 140110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00908e+03 1.22726e+04 2.42055e+01 6.74873e+01 -9.13718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44967e+04 -1.52516e+04 -1.25747e+05 3.14113e+04 -9.43354e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 -5.77464e+01 1.99434e-04 DD step 7005999 load imb.: force 23.8% Step Time Lambda 7006000 140120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97429e+03 1.23649e+04 2.50637e+01 5.56224e+01 -9.06946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49022e+04 -1.53013e+04 -1.25478e+05 3.13922e+04 -9.40861e+04 Temperature Pressure (bar) Constr. rmsd 3.00282e+02 -2.45044e+01 1.90817e-04 DD step 7006499 load imb.: force 20.2% Step Time Lambda 7006500 140130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03775e+03 1.21767e+04 5.84329e+01 6.34910e+01 -9.11440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45688e+04 -1.52079e+04 -1.25584e+05 3.14560e+04 -9.41284e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 3.24103e+01 2.03098e-04 DD step 7006999 load imb.: force 18.0% Step Time Lambda 7007000 140140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12651e+03 1.22791e+04 4.51785e+01 4.97788e+01 -9.09871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44925e+04 -1.51086e+04 -1.25088e+05 3.12932e+04 -9.37944e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 -5.37262e+01 1.98441e-04 DD step 7007499 load imb.: force 20.9% Step Time Lambda 7007500 140150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13757e+03 1.23737e+04 3.79051e+01 3.82266e+01 -9.13185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51241e+04 -1.52776e+04 -1.26133e+05 3.14484e+04 -9.46845e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 -1.85196e+00 1.97941e-04 DD step 7007999 load imb.: force 20.1% Step Time Lambda 7008000 140160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25474e+03 1.24335e+04 1.96410e+01 7.03698e+01 -9.12494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53330e+04 -1.53619e+04 -1.26166e+05 3.16119e+04 -9.45540e+04 Temperature Pressure (bar) Constr. rmsd 3.02383e+02 -4.30674e+01 1.93275e-04 DD step 7008499 load imb.: force 19.2% Step Time Lambda 7008500 140170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10756e+03 1.21203e+04 2.94650e+01 7.32788e+01 -9.14273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39596e+04 -1.52740e+04 -1.25330e+05 3.11895e+04 -9.41408e+04 Temperature Pressure (bar) Constr. rmsd 2.98342e+02 5.28243e+01 2.00131e-04 DD step 7008999 load imb.: force 21.7% Step Time Lambda 7009000 140180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98824e+03 1.21642e+04 5.03005e+01 5.02901e+01 -9.13538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47971e+04 -1.52381e+04 -1.26136e+05 3.12831e+04 -9.48528e+04 Temperature Pressure (bar) Constr. rmsd 2.99238e+02 -4.79859e+01 1.95451e-04 DD step 7009499 load imb.: force 22.1% Step Time Lambda 7009500 140190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93000e+03 1.23726e+04 2.59088e+01 7.79624e+01 -9.12546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52576e+04 -1.53047e+04 -1.26410e+05 3.15412e+04 -9.48693e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 -1.09650e+01 2.02919e-04 DD step 7009999 load imb.: force 23.7% Step Time Lambda 7010000 140200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96444e+03 1.24389e+04 4.09606e+01 6.08434e+01 -9.13376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49252e+04 -1.53245e+04 -1.26082e+05 3.16253e+04 -9.44568e+04 Temperature Pressure (bar) Constr. rmsd 3.02512e+02 -6.68704e+01 1.89058e-04 DD step 7010499 load imb.: force 20.1% Step Time Lambda 7010500 140210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12627e+03 1.22810e+04 2.65480e+01 5.97008e+01 -9.10416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46258e+04 -1.52147e+04 -1.25389e+05 3.18230e+04 -9.35655e+04 Temperature Pressure (bar) Constr. rmsd 3.04402e+02 2.59473e+01 1.91240e-04 DD step 7010999 load imb.: force 19.0% Step Time Lambda 7011000 140220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90317e+03 1.21600e+04 2.91872e+01 7.69450e+01 -9.09254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46068e+04 -1.51816e+04 -1.25545e+05 3.15571e+04 -9.39874e+04 Temperature Pressure (bar) Constr. rmsd 3.01859e+02 -3.08458e+01 2.07228e-04 DD step 7011499 load imb.: force 22.0% Step Time Lambda 7011500 140230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15006e+03 1.21927e+04 3.11484e+01 8.16261e+01 -9.17395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48178e+04 -1.50991e+04 -1.26201e+05 3.08832e+04 -9.53176e+04 Temperature Pressure (bar) Constr. rmsd 2.95413e+02 -2.94394e+01 1.93440e-04 DD step 7011999 load imb.: force 18.4% Step Time Lambda 7012000 140240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02079e+03 1.21273e+04 3.11908e+01 5.84002e+01 -9.15168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39587e+04 -1.51333e+04 -1.25371e+05 3.12893e+04 -9.40819e+04 Temperature Pressure (bar) Constr. rmsd 2.99297e+02 5.36957e+01 1.99301e-04 DD step 7012499 load imb.: force 19.0% Step Time Lambda 7012500 140250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88982e+03 1.21842e+04 3.83218e+01 6.71348e+01 -9.15140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46529e+04 -1.51062e+04 -1.26094e+05 3.10950e+04 -9.49986e+04 Temperature Pressure (bar) Constr. rmsd 2.97439e+02 -2.04032e+01 1.99173e-04 DD step 7012999 load imb.: force 27.9% Step Time Lambda 7013000 140260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11781e+03 1.21085e+04 2.39571e+01 9.80279e+01 -9.12743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50430e+04 -1.52614e+04 -1.26230e+05 3.17143e+04 -9.45162e+04 Temperature Pressure (bar) Constr. rmsd 3.03362e+02 4.56531e+01 1.94491e-04 DD step 7013499 load imb.: force 17.3% Step Time Lambda 7013500 140270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12329e+03 1.22807e+04 2.67574e+01 6.47273e+01 -9.13116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46111e+04 -1.52789e+04 -1.25706e+05 3.14426e+04 -9.42636e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 5.67915e+00 1.91539e-04 DD step 7013999 load imb.: force 20.8% Step Time Lambda 7014000 140280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08174e+03 1.23001e+04 3.00654e+01 6.80406e+01 -9.12741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49316e+04 -1.52152e+04 -1.25941e+05 3.12823e+04 -9.46586e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 8.13506e+01 1.99114e-04 DD step 7014499 load imb.: force 20.1% Step Time Lambda 7014500 140290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13604e+03 1.20160e+04 3.10141e+01 6.37585e+01 -9.09963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46342e+04 -1.51687e+04 -1.25552e+05 3.10982e+04 -9.44542e+04 Temperature Pressure (bar) Constr. rmsd 2.97469e+02 -2.34643e+01 1.86358e-04 DD step 7014999 load imb.: force 23.6% Step Time Lambda 7015000 140300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00704e+03 1.21251e+04 2.51006e+01 4.83755e+01 -9.10425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47836e+04 -1.51665e+04 -1.25787e+05 3.14972e+04 -9.42898e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 1.30755e+01 2.05566e-04 DD step 7015499 load imb.: force 20.6% Step Time Lambda 7015500 140310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09681e+03 1.21910e+04 1.43808e+01 6.47064e+01 -9.15826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41059e+04 -1.52441e+04 -1.25566e+05 3.14129e+04 -9.41528e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 -7.78448e+01 2.05253e-04 DD step 7015999 load imb.: force 18.3% Step Time Lambda 7016000 140320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16131e+03 1.22130e+04 2.71379e+01 6.54526e+01 -9.08363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43554e+04 -1.52322e+04 -1.24957e+05 3.11887e+04 -9.37684e+04 Temperature Pressure (bar) Constr. rmsd 2.98335e+02 -6.59402e+01 2.00981e-04 DD step 7016499 load imb.: force 21.4% Step Time Lambda 7016500 140330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18519e+03 1.20751e+04 2.77227e+01 7.35150e+01 -9.15055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46439e+04 -1.51365e+04 -1.25924e+05 3.09975e+04 -9.49268e+04 Temperature Pressure (bar) Constr. rmsd 2.96506e+02 1.57013e+01 1.85865e-04 DD step 7016999 load imb.: force 19.8% Step Time Lambda 7017000 140340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12587e+03 1.21501e+04 1.07367e+01 6.64670e+01 -9.12694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45416e+04 -1.53655e+04 -1.25823e+05 3.17655e+04 -9.40578e+04 Temperature Pressure (bar) Constr. rmsd 3.03853e+02 -2.28502e+01 2.08290e-04 DD step 7017499 load imb.: force 18.4% Step Time Lambda 7017500 140350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87253e+03 1.22518e+04 2.43930e+01 6.66887e+01 -9.05911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51680e+04 -1.52794e+04 -1.25823e+05 3.09672e+04 -9.48559e+04 Temperature Pressure (bar) Constr. rmsd 2.96216e+02 1.14764e+02 1.83223e-04 DD step 7017999 load imb.: force 24.5% Step Time Lambda 7018000 140360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22815e+03 1.23018e+04 2.06655e+01 4.04726e+01 -9.17357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44228e+04 -1.52786e+04 -1.25846e+05 3.13029e+04 -9.45431e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 -3.71099e+01 2.00949e-04 DD step 7018499 load imb.: force 19.2% Step Time Lambda 7018500 140370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19884e+03 1.22071e+04 2.60231e+01 7.01514e+01 -9.09810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51763e+04 -1.53100e+04 -1.25965e+05 3.12649e+04 -9.47004e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 7.11398e+01 2.04497e-04 DD step 7018999 load imb.: force 23.4% Step Time Lambda 7019000 140380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04895e+03 1.21839e+04 2.40950e+01 6.67350e+01 -9.12577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42280e+04 -1.51063e+04 -1.25268e+05 3.14198e+04 -9.38485e+04 Temperature Pressure (bar) Constr. rmsd 3.00546e+02 -1.06352e+01 1.90882e-04 DD step 7019499 load imb.: force 27.5% Step Time Lambda 7019500 140390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89765e+03 1.23316e+04 2.03051e+01 8.04878e+01 -9.14888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47688e+04 -1.51065e+04 -1.26034e+05 3.11586e+04 -9.48755e+04 Temperature Pressure (bar) Constr. rmsd 2.98047e+02 2.73394e+01 1.79749e-04 DD step 7019999 load imb.: force 17.8% Step Time Lambda 7020000 140400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14473e+03 1.21999e+04 4.01570e+01 7.12058e+01 -9.16984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46232e+04 -1.52561e+04 -1.26122e+05 3.14878e+04 -9.46339e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 5.24401e+01 1.99185e-04 DD step 7020499 load imb.: force 23.8% Step Time Lambda 7020500 140410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96053e+03 1.22968e+04 2.85609e+01 7.47825e+01 -9.12904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49754e+04 -1.52627e+04 -1.26168e+05 3.16554e+04 -9.45124e+04 Temperature Pressure (bar) Constr. rmsd 3.02799e+02 -4.47122e+00 2.07449e-04 DD step 7020999 load imb.: force 20.4% Step Time Lambda 7021000 140420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02661e+03 1.20699e+04 2.51524e+01 8.86755e+01 -9.09836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43727e+04 -1.50911e+04 -1.25237e+05 3.14983e+04 -9.37388e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 2.65604e+01 1.86755e-04 DD step 7021499 load imb.: force 22.2% Step Time Lambda 7021500 140430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08753e+03 1.21821e+04 4.39298e+01 6.36066e+01 -9.14395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40940e+04 -1.51188e+04 -1.25275e+05 3.16481e+04 -9.36270e+04 Temperature Pressure (bar) Constr. rmsd 3.02730e+02 1.45869e+01 2.04563e-04 DD step 7021999 load imb.: force 19.4% Step Time Lambda 7022000 140440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10599e+03 1.21599e+04 2.58716e+01 6.29861e+01 -9.15069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44462e+04 -1.52323e+04 -1.25831e+05 3.11163e+04 -9.47143e+04 Temperature Pressure (bar) Constr. rmsd 2.97643e+02 2.76202e+01 1.95475e-04 DD step 7022499 load imb.: force 23.1% Step Time Lambda 7022500 140450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10233e+03 1.22265e+04 3.74056e+01 6.04690e+01 -9.10298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49958e+04 -1.53691e+04 -1.25968e+05 3.14548e+04 -9.45131e+04 Temperature Pressure (bar) Constr. rmsd 3.00881e+02 4.89995e+01 1.94189e-04 DD step 7022999 load imb.: force 20.2% Step Time Lambda 7023000 140460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13925e+03 1.23407e+04 3.48520e+01 4.97040e+01 -9.13126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45996e+04 -1.54125e+04 -1.25760e+05 3.13862e+04 -9.43740e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 -4.49650e+01 1.97001e-04 DD step 7023499 load imb.: force 23.2% Step Time Lambda 7023500 140470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97841e+03 1.22969e+04 2.27020e+01 5.21334e+01 -9.12639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51354e+04 -1.53060e+04 -1.26355e+05 3.13985e+04 -9.49566e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 1.08185e+02 1.94974e-04 DD step 7023999 load imb.: force 17.7% Step Time Lambda 7024000 140480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32788e+03 1.21960e+04 3.19609e+01 7.23837e+01 -9.15812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47646e+04 -1.53071e+04 -1.26025e+05 3.16005e+04 -9.44242e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 -4.44394e+01 2.02907e-04 DD step 7024499 load imb.: force 18.1% Step Time Lambda 7024500 140490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07349e+03 1.23296e+04 2.82876e+01 5.09658e+01 -9.12135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47800e+04 -1.53013e+04 -1.25812e+05 3.15024e+04 -9.43100e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 2.34196e+01 2.04977e-04 DD step 7024999 load imb.: force 21.9% Step Time Lambda 7025000 140500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27645e+03 1.22227e+04 3.11295e+01 5.44349e+01 -9.13540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48678e+04 -1.53235e+04 -1.25961e+05 3.14360e+04 -9.45245e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 2.11487e+01 1.93655e-04 DD step 7025499 load imb.: force 21.2% Step Time Lambda 7025500 140510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03553e+03 1.23807e+04 2.14751e+01 6.36679e+01 -9.08471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49594e+04 -1.52968e+04 -1.25602e+05 3.12513e+04 -9.43506e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 -3.50174e+00 1.92483e-04 DD step 7025999 load imb.: force 19.9% Step Time Lambda 7026000 140520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89947e+03 1.24502e+04 3.33531e+01 3.69671e+01 -9.16049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54217e+04 -1.53922e+04 -1.26999e+05 3.13398e+04 -9.56590e+04 Temperature Pressure (bar) Constr. rmsd 2.99780e+02 -1.22859e+01 2.01085e-04 DD step 7026499 load imb.: force 24.8% Step Time Lambda 7026500 140530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14774e+03 1.21563e+04 2.30072e+01 6.16961e+01 -9.11572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49567e+04 -1.52610e+04 -1.25986e+05 3.07947e+04 -9.51914e+04 Temperature Pressure (bar) Constr. rmsd 2.94567e+02 -5.55544e+01 1.97513e-04 DD step 7026999 load imb.: force 21.1% Step Time Lambda 7027000 140540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10120e+03 1.22343e+04 2.97157e+01 5.70120e+01 -9.07226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51369e+04 -1.53280e+04 -1.25765e+05 3.12640e+04 -9.45013e+04 Temperature Pressure (bar) Constr. rmsd 2.99055e+02 7.27559e+01 2.01740e-04 DD step 7027499 load imb.: force 21.0% Step Time Lambda 7027500 140550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03568e+03 1.23570e+04 3.46526e+01 8.23878e+01 -9.06775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57106e+04 -1.53077e+04 -1.26186e+05 3.04328e+04 -9.57533e+04 Temperature Pressure (bar) Constr. rmsd 2.91104e+02 5.49561e+01 1.83653e-04 DD step 7027999 load imb.: force 19.6% Step Time Lambda 7028000 140560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04928e+03 1.21585e+04 2.19522e+01 6.95763e+01 -9.13042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44140e+04 -1.52814e+04 -1.25700e+05 3.13779e+04 -9.43224e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 -1.26112e+01 1.85250e-04 DD step 7028499 load imb.: force 21.1% Step Time Lambda 7028500 140570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21305e+03 1.22747e+04 3.57131e+01 4.61117e+01 -9.08771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53476e+04 -1.53450e+04 -1.26000e+05 3.13171e+04 -9.46831e+04 Temperature Pressure (bar) Constr. rmsd 2.99564e+02 2.34128e+01 2.05870e-04 DD step 7028999 load imb.: force 19.6% Step Time Lambda 7029000 140580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28125e+03 1.21112e+04 2.89292e+01 7.63603e+01 -9.08868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49418e+04 -1.52321e+04 -1.25563e+05 3.17677e+04 -9.37953e+04 Temperature Pressure (bar) Constr. rmsd 3.03874e+02 -6.39031e+00 2.04094e-04 DD step 7029499 load imb.: force 18.3% Step Time Lambda 7029500 140590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06517e+03 1.22735e+04 2.53660e+01 7.43587e+01 -9.08580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45910e+04 -1.53567e+04 -1.25367e+05 3.16999e+04 -9.36674e+04 Temperature Pressure (bar) Constr. rmsd 3.03225e+02 -7.48859e+01 2.05337e-04 DD step 7029999 load imb.: force 23.8% Step Time Lambda 7030000 140600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07972e+03 1.20964e+04 2.41494e+01 5.33917e+01 -9.11231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44911e+04 -1.52979e+04 -1.25658e+05 3.16477e+04 -9.40108e+04 Temperature Pressure (bar) Constr. rmsd 3.02726e+02 4.28536e+01 1.84698e-04 DD step 7030499 load imb.: force 22.1% Step Time Lambda 7030500 140610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98156e+03 1.20403e+04 3.00520e+01 6.11288e+01 -9.09715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49094e+04 -1.52845e+04 -1.26052e+05 3.14495e+04 -9.46029e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 6.03447e+01 2.00622e-04 DD step 7030999 load imb.: force 21.7% Step Time Lambda 7031000 140620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95209e+03 1.21226e+04 2.91240e+01 7.29681e+01 -9.12559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34968e+04 -1.48731e+04 -1.24449e+05 3.12108e+04 -9.32382e+04 Temperature Pressure (bar) Constr. rmsd 2.98547e+02 -1.14636e+00 2.00946e-04 DD step 7031499 load imb.: force 19.3% Step Time Lambda 7031500 140630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12664e+03 1.21316e+04 2.13960e+01 7.47873e+01 -9.14840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48607e+04 -1.52069e+04 -1.26197e+05 3.15427e+04 -9.46545e+04 Temperature Pressure (bar) Constr. rmsd 3.01721e+02 -3.74461e+01 1.97256e-04 DD step 7031999 load imb.: force 23.8% Step Time Lambda 7032000 140640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16422e+03 1.22184e+04 3.22007e+01 4.01410e+01 -9.11450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45433e+04 -1.52254e+04 -1.25459e+05 3.15623e+04 -9.38964e+04 Temperature Pressure (bar) Constr. rmsd 3.01909e+02 4.38739e+01 1.88184e-04 DD step 7032499 load imb.: force 21.0% Step Time Lambda 7032500 140650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09909e+03 1.25213e+04 2.49522e+01 5.10148e+01 -9.12845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58419e+04 -1.54204e+04 -1.26850e+05 3.14540e+04 -9.53965e+04 Temperature Pressure (bar) Constr. rmsd 3.00873e+02 2.00517e+01 2.01328e-04 DD step 7032999 load imb.: force 24.1% Step Time Lambda 7033000 140660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94529e+03 1.22246e+04 1.42751e+01 5.28917e+01 -9.08238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50183e+04 -1.52432e+04 -1.25848e+05 3.11874e+04 -9.46609e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 -3.04029e+01 1.97863e-04 DD step 7033499 load imb.: force 22.8% Step Time Lambda 7033500 140670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96878e+03 1.23135e+04 2.63125e+01 6.84661e+01 -9.17036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47836e+04 -1.52685e+04 -1.26379e+05 3.12339e+04 -9.51447e+04 Temperature Pressure (bar) Constr. rmsd 2.98768e+02 -4.23133e+01 2.01110e-04 DD step 7033999 load imb.: force 18.9% Step Time Lambda 7034000 140680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20182e+03 1.22152e+04 2.09662e+01 6.60149e+01 -9.12841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53959e+04 -1.53055e+04 -1.26481e+05 3.10121e+04 -9.54694e+04 Temperature Pressure (bar) Constr. rmsd 2.96646e+02 6.10292e+01 2.00782e-04 DD step 7034499 load imb.: force 21.0% Step Time Lambda 7034500 140690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08656e+03 1.23383e+04 2.64473e+01 5.23823e+01 -9.11550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54693e+04 -1.53963e+04 -1.26517e+05 3.14447e+04 -9.50722e+04 Temperature Pressure (bar) Constr. rmsd 3.00784e+02 5.48457e+00 1.82006e-04 DD step 7034999 load imb.: force 22.1% Step Time Lambda 7035000 140700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25563e+03 1.23600e+04 5.54734e+01 4.30618e+01 -9.09738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52562e+04 -1.53852e+04 -1.25901e+05 3.12583e+04 -9.46427e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 -9.74878e+00 1.87606e-04 DD step 7035499 load imb.: force 24.6% Step Time Lambda 7035500 140710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08039e+03 1.24066e+04 2.53291e+01 5.77407e+01 -9.12505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52188e+04 -1.53786e+04 -1.26278e+05 3.19007e+04 -9.43771e+04 Temperature Pressure (bar) Constr. rmsd 3.05146e+02 8.07771e+00 1.93215e-04 DD step 7035999 load imb.: force 17.3% Step Time Lambda 7036000 140720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07826e+03 1.23017e+04 3.61567e+01 6.40045e+01 -9.11760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48295e+04 -1.52605e+04 -1.25786e+05 3.15217e+04 -9.42642e+04 Temperature Pressure (bar) Constr. rmsd 3.01520e+02 3.42348e+01 1.94438e-04 DD step 7036499 load imb.: force 22.0% Step Time Lambda 7036500 140730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23077e+03 1.23665e+04 4.28833e+01 6.69894e+01 -9.11825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49415e+04 -1.52555e+04 -1.25672e+05 3.13223e+04 -9.43499e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 -1.21110e+02 1.96597e-04 DD step 7036999 load imb.: force 20.5% Step Time Lambda 7037000 140740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16536e+03 1.20313e+04 2.93306e+01 7.75155e+01 -9.16685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44245e+04 -1.52397e+04 -1.26029e+05 3.10696e+04 -9.49597e+04 Temperature Pressure (bar) Constr. rmsd 2.97196e+02 4.98994e+01 1.94019e-04 DD step 7037499 load imb.: force 21.3% Step Time Lambda 7037500 140750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15285e+03 1.24974e+04 2.97631e+01 6.18674e+01 -9.10438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57096e+04 -1.54892e+04 -1.26501e+05 3.10599e+04 -9.54408e+04 Temperature Pressure (bar) Constr. rmsd 2.97103e+02 -5.47636e+01 1.95859e-04 DD step 7037999 load imb.: force 21.7% Step Time Lambda 7038000 140760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12441e+03 1.20589e+04 2.39058e+01 4.81655e+01 -9.09732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46250e+04 -1.50939e+04 -1.25437e+05 3.11606e+04 -9.42761e+04 Temperature Pressure (bar) Constr. rmsd 2.98067e+02 -1.06668e+01 1.77717e-04 DD step 7038499 load imb.: force 22.7% Step Time Lambda 7038500 140770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07127e+03 1.22139e+04 2.71848e+01 6.51539e+01 -9.07982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47982e+04 -1.53600e+04 -1.25579e+05 3.16244e+04 -9.39545e+04 Temperature Pressure (bar) Constr. rmsd 3.02503e+02 -4.84284e+01 1.95969e-04 DD step 7038999 load imb.: force 23.2% Step Time Lambda 7039000 140780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04502e+03 1.22200e+04 3.62631e+01 6.15959e+01 -9.14531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59843e+04 -1.52336e+04 -1.27308e+05 3.15093e+04 -9.57988e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 3.16708e+01 2.03268e-04 DD step 7039499 load imb.: force 17.1% Step Time Lambda 7039500 140790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13161e+03 1.20137e+04 1.85043e+01 7.56771e+01 -9.13168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41027e+04 -1.50114e+04 -1.25191e+05 3.16709e+04 -9.35205e+04 Temperature Pressure (bar) Constr. rmsd 3.02947e+02 -6.64895e+00 2.13255e-04 DD step 7039999 load imb.: force 20.1% Step Time Lambda 7040000 140800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28961e+03 1.23227e+04 1.98169e+01 4.88021e+01 -9.16017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44990e+04 -1.52627e+04 -1.25682e+05 3.15415e+04 -9.41409e+04 Temperature Pressure (bar) Constr. rmsd 3.01710e+02 -1.19390e+02 2.01861e-04 DD step 7040499 load imb.: force 19.9% Step Time Lambda 7040500 140810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97297e+03 1.25164e+04 1.80650e+01 5.58481e+01 -9.10093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49951e+04 -1.52510e+04 -1.25692e+05 3.18420e+04 -9.38501e+04 Temperature Pressure (bar) Constr. rmsd 3.04584e+02 1.20903e+02 1.93176e-04 DD step 7040999 load imb.: force 17.3% Step Time Lambda 7041000 140820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88535e+03 1.22305e+04 2.87123e+01 6.40520e+01 -9.11136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47309e+04 -1.52992e+04 -1.25935e+05 3.13830e+04 -9.45521e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 -7.24440e+01 1.90309e-04 DD step 7041499 load imb.: force 23.5% Step Time Lambda 7041500 140830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14126e+03 1.21111e+04 2.50466e+01 6.47450e+01 -9.12767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47991e+04 -1.51986e+04 -1.25932e+05 3.17376e+04 -9.41946e+04 Temperature Pressure (bar) Constr. rmsd 3.03585e+02 9.52506e+01 2.10770e-04 DD step 7041999 load imb.: force 22.7% Step Time Lambda 7042000 140840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94821e+03 1.23572e+04 2.60845e+01 5.97367e+01 -9.10687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49801e+04 -1.52598e+04 -1.25917e+05 3.11236e+04 -9.47938e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 -2.76206e+01 1.99391e-04 DD step 7042499 load imb.: force 18.7% Step Time Lambda 7042500 140850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10852e+03 1.21096e+04 3.50861e+01 6.43653e+01 -9.13499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44574e+04 -1.52669e+04 -1.25757e+05 3.12782e+04 -9.44784e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 2.17894e-01 1.90063e-04 DD step 7042999 load imb.: force 18.9% Step Time Lambda 7043000 140860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14194e+03 1.23237e+04 3.41178e+01 6.11573e+01 -9.12282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45294e+04 -1.53295e+04 -1.25526e+05 3.12663e+04 -9.42599e+04 Temperature Pressure (bar) Constr. rmsd 2.99078e+02 -5.57644e+01 1.88625e-04 DD step 7043499 load imb.: force 19.5% Step Time Lambda 7043500 140870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05189e+03 1.22852e+04 1.33184e+01 6.14027e+01 -9.15477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47471e+04 -1.51826e+04 -1.26066e+05 3.15977e+04 -9.44679e+04 Temperature Pressure (bar) Constr. rmsd 3.02247e+02 -1.19273e+01 2.00175e-04 DD step 7043999 load imb.: force 18.1% Step Time Lambda 7044000 140880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16472e+03 1.19183e+04 1.99203e+01 5.71709e+01 -9.09910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47635e+04 -1.52226e+04 -1.25817e+05 3.11333e+04 -9.46837e+04 Temperature Pressure (bar) Constr. rmsd 2.97805e+02 3.22429e+01 1.92341e-04 DD step 7044499 load imb.: force 22.3% Step Time Lambda 7044500 140890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07936e+03 1.19381e+04 2.91317e+01 7.59928e+01 -9.13705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41216e+04 -1.50761e+04 -1.25446e+05 3.12031e+04 -9.42425e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 2.89672e+01 2.05075e-04 DD step 7044999 load imb.: force 17.1% Step Time Lambda 7045000 140900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92719e+03 1.22382e+04 2.50706e+01 5.01093e+01 -9.07007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48380e+04 -1.52057e+04 -1.25504e+05 3.13996e+04 -9.41041e+04 Temperature Pressure (bar) Constr. rmsd 3.00353e+02 -5.00016e+00 1.98012e-04 DD step 7045499 load imb.: force 23.5% Step Time Lambda 7045500 140910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07287e+03 1.23456e+04 2.68763e+01 4.01591e+01 -9.09871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48343e+04 -1.52768e+04 -1.25613e+05 3.13051e+04 -9.43076e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 2.05704e+01 1.82212e-04 DD step 7045999 load imb.: force 20.6% Step Time Lambda 7046000 140920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27111e+03 1.21500e+04 2.64487e+01 4.24417e+01 -9.11988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52786e+04 -1.52549e+04 -1.26242e+05 3.16463e+04 -9.45961e+04 Temperature Pressure (bar) Constr. rmsd 3.02712e+02 -9.57323e+01 2.02525e-04 DD step 7046499 load imb.: force 19.6% Step Time Lambda 7046500 140930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12620e+03 1.22810e+04 2.77454e+01 5.43511e+01 -9.17884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47637e+04 -1.53028e+04 -1.26366e+05 3.16551e+04 -9.47105e+04 Temperature Pressure (bar) Constr. rmsd 3.02796e+02 -2.93671e+01 1.90947e-04 DD step 7046999 load imb.: force 20.4% Step Time Lambda 7047000 140940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93255e+03 1.22232e+04 3.48142e+01 5.45170e+01 -9.11982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50575e+04 -1.52196e+04 -1.26230e+05 3.16322e+04 -9.45980e+04 Temperature Pressure (bar) Constr. rmsd 3.02577e+02 2.17716e+01 2.06851e-04 DD step 7047499 load imb.: force 15.4% Step Time Lambda 7047500 140950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98591e+03 1.21971e+04 4.32736e+01 4.98345e+01 -9.13690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53569e+04 -1.53674e+04 -1.26817e+05 3.14966e+04 -9.53206e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 -3.42253e+01 1.92134e-04 DD step 7047999 load imb.: force 18.4% Step Time Lambda 7048000 140960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10767e+03 1.21000e+04 2.41134e+01 4.89088e+01 -9.09950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52110e+04 -1.53972e+04 -1.26322e+05 3.09801e+04 -9.53424e+04 Temperature Pressure (bar) Constr. rmsd 2.96339e+02 8.95481e+01 1.92322e-04 DD step 7048499 load imb.: force 17.5% Step Time Lambda 7048500 140970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26955e+03 1.20907e+04 3.75211e+01 5.64641e+01 -9.13582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52288e+04 -1.54092e+04 -1.26542e+05 3.14253e+04 -9.51166e+04 Temperature Pressure (bar) Constr. rmsd 3.00598e+02 1.87319e+01 1.92865e-04 DD step 7048999 load imb.: force 22.6% Step Time Lambda 7049000 140980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99284e+03 1.21081e+04 1.62073e+01 6.42311e+01 -9.13581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46043e+04 -1.52575e+04 -1.26039e+05 3.16279e+04 -9.44107e+04 Temperature Pressure (bar) Constr. rmsd 3.02536e+02 -2.12338e+01 2.04501e-04 DD step 7049499 load imb.: force 18.6% Step Time Lambda 7049500 140990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22315e+03 1.21253e+04 3.20663e+01 7.87659e+01 -9.11020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46287e+04 -1.53366e+04 -1.25608e+05 3.15764e+04 -9.40315e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 3.35517e+01 1.96352e-04 DD step 7049999 load imb.: force 18.7% Step Time Lambda 7050000 141000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02365e+03 1.20956e+04 3.06393e+01 5.84947e+01 -9.15560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47098e+04 -1.51868e+04 -1.26244e+05 3.10925e+04 -9.51517e+04 Temperature Pressure (bar) Constr. rmsd 2.97415e+02 -8.22790e+01 1.95984e-04 DD step 7050499 load imb.: force 19.3% Step Time Lambda 7050500 141010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00135e+03 1.22254e+04 1.50340e+01 8.12510e+01 -9.08780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48937e+04 -1.51961e+04 -1.25645e+05 3.08771e+04 -9.47676e+04 Temperature Pressure (bar) Constr. rmsd 2.95355e+02 3.19031e+00 2.06087e-04 DD step 7050999 load imb.: force 17.1% Step Time Lambda 7051000 141020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04676e+03 1.27404e+04 3.04344e+01 4.63441e+01 -9.08512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58129e+04 -1.55285e+04 -1.26329e+05 3.12906e+04 -9.50381e+04 Temperature Pressure (bar) Constr. rmsd 2.99310e+02 2.82904e+01 1.92838e-04 DD step 7051499 load imb.: force 22.9% Step Time Lambda 7051500 141030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21943e+03 1.20287e+04 2.79851e+01 5.99772e+01 -9.14343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40973e+04 -1.51928e+04 -1.25388e+05 3.13318e+04 -9.40564e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 -6.63122e+01 1.97456e-04 DD step 7051999 load imb.: force 21.3% Step Time Lambda 7052000 141040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02624e+03 1.22146e+04 3.98884e+01 6.31497e+01 -9.09065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47974e+04 -1.52812e+04 -1.25641e+05 3.15817e+04 -9.40595e+04 Temperature Pressure (bar) Constr. rmsd 3.02094e+02 4.72157e+01 2.01449e-04 DD step 7052499 load imb.: force 23.6% Step Time Lambda 7052500 141050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11242e+03 1.21304e+04 4.74603e+01 5.06726e+01 -9.10751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49666e+04 -1.53156e+04 -1.26016e+05 3.14655e+04 -9.45509e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 2.59730e+01 1.94169e-04 DD step 7052999 load imb.: force 19.5% Step Time Lambda 7053000 141060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02560e+03 1.23439e+04 2.88984e+01 6.78391e+01 -9.14003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44172e+04 -1.53627e+04 -1.25714e+05 3.15594e+04 -9.41546e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 -4.65179e+01 1.92553e-04 DD step 7053499 load imb.: force 19.6% Step Time Lambda 7053500 141070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02627e+03 1.21077e+04 2.51366e+01 6.25688e+01 -9.12084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49054e+04 -1.51587e+04 -1.26051e+05 3.09936e+04 -9.50573e+04 Temperature Pressure (bar) Constr. rmsd 2.96469e+02 6.23137e+00 1.85303e-04 DD step 7053999 load imb.: force 20.1% Step Time Lambda 7054000 141080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10636e+03 1.20572e+04 2.78730e+01 7.76564e+01 -9.12432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46137e+04 -1.51386e+04 -1.25726e+05 3.10920e+04 -9.46344e+04 Temperature Pressure (bar) Constr. rmsd 2.97410e+02 -4.55020e+01 1.90804e-04 DD step 7054499 load imb.: force 21.3% Step Time Lambda 7054500 141090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07157e+03 1.22363e+04 2.69833e+01 5.29772e+01 -9.09173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52001e+04 -1.53570e+04 -1.26087e+05 3.12117e+04 -9.48749e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 9.22940e+00 2.03649e-04 DD step 7054999 load imb.: force 19.4% Step Time Lambda 7055000 141100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97334e+03 1.22777e+04 1.99541e+01 6.34868e+01 -9.12873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47114e+04 -1.51608e+04 -1.25825e+05 3.11193e+04 -9.47057e+04 Temperature Pressure (bar) Constr. rmsd 2.97671e+02 3.64286e+01 1.96619e-04 DD step 7055499 load imb.: force 23.2% Step Time Lambda 7055500 141110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15124e+03 1.22480e+04 2.15781e+01 5.83036e+01 -9.11714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48242e+04 -1.51972e+04 -1.25714e+05 3.15118e+04 -9.42018e+04 Temperature Pressure (bar) Constr. rmsd 3.01426e+02 -5.14241e+01 1.94791e-04 DD step 7055999 load imb.: force 17.1% Step Time Lambda 7056000 141120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04861e+03 1.23917e+04 3.25228e+01 4.83981e+01 -9.14263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47966e+04 -1.52237e+04 -1.25925e+05 3.12820e+04 -9.46434e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 2.61342e+00 2.09804e-04 DD step 7056499 load imb.: force 18.7% Step Time Lambda 7056500 141130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01070e+03 1.22443e+04 3.83854e+01 5.01760e+01 -9.12553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49260e+04 -1.52011e+04 -1.26039e+05 3.10326e+04 -9.50063e+04 Temperature Pressure (bar) Constr. rmsd 2.96842e+02 3.65468e+01 1.93123e-04 DD step 7056999 load imb.: force 18.6% Step Time Lambda 7057000 141140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11160e+03 1.22582e+04 3.82759e+01 6.49852e+01 -9.16851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47048e+04 -1.52337e+04 -1.26150e+05 3.15269e+04 -9.46235e+04 Temperature Pressure (bar) Constr. rmsd 3.01570e+02 2.76733e-01 1.89299e-04 DD step 7057499 load imb.: force 19.4% Step Time Lambda 7057500 141150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05177e+03 1.23250e+04 4.06786e+01 5.52038e+01 -9.10788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47289e+04 -1.53560e+04 -1.25691e+05 3.14112e+04 -9.42798e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 -6.21168e+01 1.92924e-04 DD step 7057999 load imb.: force 19.1% Step Time Lambda 7058000 141160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93078e+03 1.20964e+04 2.41891e+01 5.55610e+01 -9.12677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47785e+04 -1.51755e+04 -1.26115e+05 3.16304e+04 -9.44844e+04 Temperature Pressure (bar) Constr. rmsd 3.02560e+02 3.26123e+01 2.03578e-04 DD step 7058499 load imb.: force 22.7% Step Time Lambda 7058500 141170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01952e+03 1.22264e+04 2.59710e+01 8.50851e+01 -9.10367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44620e+04 -1.51771e+04 -1.25319e+05 3.17710e+04 -9.35479e+04 Temperature Pressure (bar) Constr. rmsd 3.03905e+02 -7.59546e+01 1.96219e-04 DD step 7058999 load imb.: force 22.7% Step Time Lambda 7059000 141180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10203e+03 1.22031e+04 3.36802e+01 6.22060e+01 -9.14553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50480e+04 -1.52221e+04 -1.26324e+05 3.18805e+04 -9.44439e+04 Temperature Pressure (bar) Constr. rmsd 3.04952e+02 -4.40799e+01 2.03410e-04 DD step 7059499 load imb.: force 23.0% Step Time Lambda 7059500 141190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14673e+03 1.23111e+04 3.61569e+01 5.45442e+01 -9.14229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50818e+04 -1.52427e+04 -1.26199e+05 3.15820e+04 -9.46169e+04 Temperature Pressure (bar) Constr. rmsd 3.02097e+02 1.13497e+02 1.86756e-04 DD step 7059999 load imb.: force 22.6% Step Time Lambda 7060000 141200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08679e+03 1.24985e+04 2.59711e+01 5.35913e+01 -9.07953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58374e+04 -1.54534e+04 -1.26421e+05 3.08398e+04 -9.55815e+04 Temperature Pressure (bar) Constr. rmsd 2.94998e+02 -3.03728e+01 1.98580e-04 DD step 7060499 load imb.: force 20.7% Step Time Lambda 7060500 141210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02300e+03 1.20553e+04 2.45681e+01 6.58302e+01 -9.10471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44933e+04 -1.49840e+04 -1.25356e+05 3.18226e+04 -9.35331e+04 Temperature Pressure (bar) Constr. rmsd 3.04399e+02 3.75859e+01 1.88912e-04 DD step 7060999 load imb.: force 22.1% Step Time Lambda 7061000 141220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11809e+03 1.21052e+04 1.74644e+01 5.24518e+01 -9.09344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45962e+04 -1.51488e+04 -1.25386e+05 3.11800e+04 -9.42063e+04 Temperature Pressure (bar) Constr. rmsd 2.98252e+02 -8.52413e+01 1.91011e-04 DD step 7061499 load imb.: force 20.8% Step Time Lambda 7061500 141230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23396e+03 1.24118e+04 1.84587e+01 5.55644e+01 -9.11261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53749e+04 -1.53094e+04 -1.26090e+05 3.18672e+04 -9.42233e+04 Temperature Pressure (bar) Constr. rmsd 3.04825e+02 -1.28003e+02 1.96528e-04 DD step 7061999 load imb.: force 22.3% Step Time Lambda 7062000 141240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07014e+03 1.22011e+04 2.91122e+01 5.63340e+01 -9.15400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51393e+04 -1.53152e+04 -1.26638e+05 3.17783e+04 -9.48594e+04 Temperature Pressure (bar) Constr. rmsd 3.03975e+02 -1.62796e-01 1.98612e-04 DD step 7062499 load imb.: force 24.2% Step Time Lambda 7062500 141250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92928e+03 1.22452e+04 2.50989e+01 5.84670e+01 -9.09945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46711e+04 -1.51948e+04 -1.25602e+05 3.12059e+04 -9.43965e+04 Temperature Pressure (bar) Constr. rmsd 2.98499e+02 -1.95810e+00 1.93678e-04 DD step 7062999 load imb.: force 19.3% Step Time Lambda 7063000 141260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00270e+03 1.21159e+04 1.87858e+01 5.70380e+01 -9.14132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39891e+04 -1.50414e+04 -1.25249e+05 3.16228e+04 -9.36263e+04 Temperature Pressure (bar) Constr. rmsd 3.02488e+02 1.09097e+01 2.09822e-04 DD step 7063499 load imb.: force 23.5% Step Time Lambda 7063500 141270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02525e+03 1.23422e+04 2.60721e+01 4.98316e+01 -9.13195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51228e+04 -1.52582e+04 -1.26257e+05 3.13737e+04 -9.48835e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 4.51661e+01 2.04855e-04 DD step 7063999 load imb.: force 22.7% Step Time Lambda 7064000 141280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23047e+03 1.23202e+04 3.00422e+01 5.35837e+01 -9.19014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51244e+04 -1.52093e+04 -1.26601e+05 3.14803e+04 -9.51205e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 4.19990e+01 2.01434e-04 DD step 7064499 load imb.: force 18.3% Step Time Lambda 7064500 141290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02219e+03 1.23028e+04 2.09092e+01 8.55891e+01 -9.15548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47276e+04 -1.51845e+04 -1.26035e+05 3.09811e+04 -9.50542e+04 Temperature Pressure (bar) Constr. rmsd 2.96349e+02 -1.58856e+01 1.94311e-04 DD step 7064999 load imb.: force 18.1% Step Time Lambda 7065000 141300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04826e+03 1.22768e+04 1.84410e+01 4.33559e+01 -9.12655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44712e+04 -1.53523e+04 -1.25702e+05 3.13925e+04 -9.43097e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -6.14726e+01 1.99125e-04 DD step 7065499 load imb.: force 19.0% Step Time Lambda 7065500 141310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07347e+03 1.22334e+04 3.41134e+01 6.13707e+01 -9.11569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48605e+04 -1.53371e+04 -1.25952e+05 3.14359e+04 -9.45162e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 -1.47976e+02 2.14594e-04 DD step 7065999 load imb.: force 22.2% Step Time Lambda 7066000 141320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11979e+03 1.21625e+04 2.48388e+01 5.83055e+01 -9.12812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48252e+04 -1.51258e+04 -1.25867e+05 3.17701e+04 -9.40967e+04 Temperature Pressure (bar) Constr. rmsd 3.03896e+02 3.91872e+01 1.92121e-04 DD step 7066499 load imb.: force 21.2% Step Time Lambda 7066500 141330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05920e+03 1.24452e+04 2.35537e+01 6.17034e+01 -9.06256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58712e+04 -1.53759e+04 -1.26283e+05 3.10271e+04 -9.52559e+04 Temperature Pressure (bar) Constr. rmsd 2.96789e+02 -4.65010e+01 2.01654e-04 DD step 7066999 load imb.: force 22.5% Step Time Lambda 7067000 141340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22754e+03 1.24355e+04 2.87559e+01 7.06124e+01 -9.10539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47039e+04 -1.53129e+04 -1.25308e+05 3.11348e+04 -9.41735e+04 Temperature Pressure (bar) Constr. rmsd 2.97819e+02 -6.56576e+00 1.88806e-04 DD step 7067499 load imb.: force 19.2% Step Time Lambda 7067500 141350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96571e+03 1.22482e+04 3.24649e+01 6.22448e+01 -9.10187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53192e+04 -1.52222e+04 -1.26252e+05 3.17206e+04 -9.45310e+04 Temperature Pressure (bar) Constr. rmsd 3.03423e+02 7.74692e+01 1.83893e-04 DD step 7067999 load imb.: force 20.2% Step Time Lambda 7068000 141360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06307e+03 1.22096e+04 1.90768e+01 6.61702e+01 -9.11616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51200e+04 -1.51852e+04 -1.26109e+05 3.12209e+04 -9.48880e+04 Temperature Pressure (bar) Constr. rmsd 2.98643e+02 -1.98072e+01 1.88614e-04 DD step 7068499 load imb.: force 22.0% Step Time Lambda 7068500 141370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23880e+03 1.21124e+04 3.89060e+01 6.18728e+01 -9.14528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42924e+04 -1.51239e+04 -1.25417e+05 3.15089e+04 -9.39083e+04 Temperature Pressure (bar) Constr. rmsd 3.01398e+02 -8.11048e+01 2.03661e-04 DD step 7068999 load imb.: force 19.2% Step Time Lambda 7069000 141380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24626e+03 1.23138e+04 1.91145e+01 7.80303e+01 -9.18549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48326e+04 -1.51604e+04 -1.26191e+05 3.14289e+04 -9.47618e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 5.29594e+01 1.88411e-04 DD step 7069499 load imb.: force 19.4% Step Time Lambda 7069500 141390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18848e+03 1.21186e+04 2.67147e+01 5.03105e+01 -9.13064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43839e+04 -1.51694e+04 -1.25476e+05 3.12976e+04 -9.41780e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 -5.14618e+01 2.00909e-04 DD step 7069999 load imb.: force 17.4% Step Time Lambda 7070000 141400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23200e+03 1.23244e+04 3.39950e+01 4.30954e+01 -9.16290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46053e+04 -1.53102e+04 -1.25911e+05 3.18637e+04 -9.40473e+04 Temperature Pressure (bar) Constr. rmsd 3.04792e+02 1.69659e+01 2.02467e-04 DD step 7070499 load imb.: force 23.2% Step Time Lambda 7070500 141410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07758e+03 1.22873e+04 3.33957e+01 7.95396e+01 -9.06746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47958e+04 -1.52498e+04 -1.25242e+05 3.15430e+04 -9.36994e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 -1.53524e+01 1.82647e-04 DD step 7070999 load imb.: force 20.1% Step Time Lambda 7071000 141420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14025e+03 1.21832e+04 2.21177e+01 4.63920e+01 -9.13265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47617e+04 -1.51996e+04 -1.25896e+05 3.10812e+04 -9.48147e+04 Temperature Pressure (bar) Constr. rmsd 2.97307e+02 -1.96609e+00 1.84174e-04 DD step 7071499 load imb.: force 19.6% Step Time Lambda 7071500 141430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13538e+03 1.21453e+04 1.89621e+01 6.01870e+01 -9.18729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47157e+04 -1.52585e+04 -1.26487e+05 3.10512e+04 -9.54361e+04 Temperature Pressure (bar) Constr. rmsd 2.97020e+02 4.87370e+01 1.88373e-04 DD step 7071999 load imb.: force 22.8% Step Time Lambda 7072000 141440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07650e+03 1.22819e+04 1.81007e+01 4.79661e+01 -9.14721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51771e+04 -1.52484e+04 -1.26473e+05 3.12053e+04 -9.52678e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 8.55832e+01 1.95791e-04 DD step 7072499 load imb.: force 18.5% Step Time Lambda 7072500 141450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12834e+03 1.22248e+04 2.26325e+01 4.94366e+01 -9.08641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47920e+04 -1.53157e+04 -1.25547e+05 3.12574e+04 -9.42892e+04 Temperature Pressure (bar) Constr. rmsd 2.98992e+02 -5.33868e+01 1.88138e-04 DD step 7072999 load imb.: force 18.2% Step Time Lambda 7073000 141460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90449e+03 1.23647e+04 1.52405e+01 7.90096e+01 -9.13829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47531e+04 -1.54420e+04 -1.26215e+05 3.16368e+04 -9.45778e+04 Temperature Pressure (bar) Constr. rmsd 3.02621e+02 -3.99673e+01 1.95119e-04 DD step 7073499 load imb.: force 17.9% Step Time Lambda 7073500 141470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92987e+03 1.21038e+04 2.05976e+01 5.56645e+01 -9.17203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46698e+04 -1.51784e+04 -1.26459e+05 3.16363e+04 -9.48223e+04 Temperature Pressure (bar) Constr. rmsd 3.02617e+02 8.87905e+01 1.95128e-04 DD step 7073999 load imb.: force 21.1% Step Time Lambda 7074000 141480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10688e+03 1.22170e+04 3.21200e+01 7.09329e+01 -9.18722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46497e+04 -1.51675e+04 -1.26262e+05 3.13012e+04 -9.49613e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 7.74145e+00 2.07028e-04 DD step 7074499 load imb.: force 22.9% Step Time Lambda 7074500 141490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17263e+03 1.21725e+04 3.01895e+01 6.39340e+01 -9.13389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41800e+04 -1.53029e+04 -1.25383e+05 3.17236e+04 -9.36589e+04 Temperature Pressure (bar) Constr. rmsd 3.03452e+02 1.41597e+00 1.98152e-04 DD step 7074999 load imb.: force 20.0% Step Time Lambda 7075000 141500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02276e+03 1.21666e+04 1.89571e+01 4.60423e+01 -9.11567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51844e+04 -1.52484e+04 -1.26335e+05 3.10171e+04 -9.53182e+04 Temperature Pressure (bar) Constr. rmsd 2.96694e+02 4.82206e+01 1.93189e-04 DD step 7075499 load imb.: force 18.9% Step Time Lambda 7075500 141510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13527e+03 1.20996e+04 2.83026e+01 4.03518e+01 -9.11780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43872e+04 -1.52581e+04 -1.25520e+05 3.15888e+04 -9.39309e+04 Temperature Pressure (bar) Constr. rmsd 3.02163e+02 -3.00665e+00 1.96190e-04 DD step 7075999 load imb.: force 20.0% Step Time Lambda 7076000 141520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12904e+03 1.22721e+04 2.12056e+01 5.06783e+01 -9.11348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48794e+04 -1.52598e+04 -1.25801e+05 3.13849e+04 -9.44161e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 6.10948e+01 1.96243e-04 DD step 7076499 load imb.: force 21.3% Step Time Lambda 7076500 141530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99069e+03 1.23618e+04 2.23757e+01 6.60833e+01 -9.10916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44553e+04 -1.53172e+04 -1.25423e+05 3.17219e+04 -9.37012e+04 Temperature Pressure (bar) Constr. rmsd 3.03435e+02 7.25652e+00 1.97799e-04 DD step 7076999 load imb.: force 20.4% Step Time Lambda 7077000 141540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05493e+03 1.22414e+04 3.49677e+01 9.08419e+01 -9.13019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52799e+04 -1.53652e+04 -1.26525e+05 3.11177e+04 -9.54072e+04 Temperature Pressure (bar) Constr. rmsd 2.97656e+02 -5.05531e+01 1.95626e-04 DD step 7077499 load imb.: force 22.2% Step Time Lambda 7077500 141550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04901e+03 1.23791e+04 3.02148e+01 6.27529e+01 -9.15051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50303e+04 -1.53916e+04 -1.26406e+05 3.12375e+04 -9.51684e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 9.66314e+00 1.96201e-04 DD step 7077999 load imb.: force 17.2% Step Time Lambda 7078000 141560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02159e+03 1.25331e+04 2.95375e+01 8.08649e+01 -9.10743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59196e+04 -1.53056e+04 -1.26634e+05 3.11675e+04 -9.54669e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 5.62351e+01 1.94558e-04 DD step 7078499 load imb.: force 19.1% Step Time Lambda 7078500 141570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17755e+03 1.18324e+04 3.61679e+01 6.94187e+01 -9.11330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42031e+04 -1.50724e+04 -1.25293e+05 3.14347e+04 -9.38583e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 -5.60812e+01 1.94373e-04 DD step 7078999 load imb.: force 19.9% Step Time Lambda 7079000 141580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96630e+03 1.20541e+04 2.51245e+01 5.59104e+01 -9.12688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39314e+04 -1.50088e+04 -1.25108e+05 3.17773e+04 -9.33302e+04 Temperature Pressure (bar) Constr. rmsd 3.03965e+02 -2.89292e+01 1.98269e-04 DD step 7079499 load imb.: force 18.8% Step Time Lambda 7079500 141590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02959e+03 1.22393e+04 3.41196e+01 6.31042e+01 -9.12115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46606e+04 -1.52139e+04 -1.25720e+05 3.16249e+04 -9.40949e+04 Temperature Pressure (bar) Constr. rmsd 3.02508e+02 2.19075e+01 1.95161e-04 DD step 7079999 load imb.: force 19.2% Step Time Lambda 7080000 141600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98815e+03 1.22377e+04 3.09960e+01 6.05052e+01 -9.14821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46517e+04 -1.52128e+04 -1.26029e+05 3.16290e+04 -9.44003e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 4.44757e+00 2.00317e-04 DD step 7080499 load imb.: force 20.5% Step Time Lambda 7080500 141610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07440e+03 1.23749e+04 3.80200e+01 6.08322e+01 -9.12725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47987e+04 -1.52436e+04 -1.25767e+05 3.15304e+04 -9.42361e+04 Temperature Pressure (bar) Constr. rmsd 3.01604e+02 1.23590e+01 2.02728e-04 DD step 7080999 load imb.: force 23.2% Step Time Lambda 7081000 141620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05519e+03 1.23168e+04 2.50032e+01 4.59945e+01 -9.14630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45689e+04 -1.52389e+04 -1.25828e+05 3.14840e+04 -9.43438e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 -2.49092e+01 2.02582e-04 DD step 7081499 load imb.: force 22.4% Step Time Lambda 7081500 141630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03812e+03 1.21278e+04 2.57492e+01 5.07777e+01 -9.09405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40417e+04 -1.50950e+04 -1.24835e+05 3.17218e+04 -9.31129e+04 Temperature Pressure (bar) Constr. rmsd 3.03435e+02 -8.78574e+01 1.87305e-04 DD step 7081999 load imb.: force 19.3% Step Time Lambda 7082000 141640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04278e+03 1.21080e+04 3.11426e+01 4.88263e+01 -9.14254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53009e+04 -1.51817e+04 -1.26677e+05 3.12309e+04 -9.54464e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 6.81313e+00 2.01754e-04 DD step 7082499 load imb.: force 24.4% Step Time Lambda 7082500 141650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97888e+03 1.22915e+04 3.67450e+01 7.28270e+01 -9.08936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53531e+04 -1.52694e+04 -1.26136e+05 3.15719e+04 -9.45642e+04 Temperature Pressure (bar) Constr. rmsd 3.02001e+02 5.04608e+01 1.99389e-04 DD step 7082999 load imb.: force 20.3% Step Time Lambda 7083000 141660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07343e+03 1.23706e+04 3.85082e+01 4.08319e+01 -9.16940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47717e+04 -1.53798e+04 -1.26322e+05 3.13955e+04 -9.49267e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 -9.02263e+01 2.16039e-04 DD step 7083499 load imb.: force 19.0% Step Time Lambda 7083500 141670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03801e+03 1.24170e+04 3.39908e+01 5.75813e+01 -9.09289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54203e+04 -1.53590e+04 -1.26162e+05 3.13291e+04 -9.48326e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 2.29439e+01 1.95432e-04 DD step 7083999 load imb.: force 19.0% Step Time Lambda 7084000 141680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08209e+03 1.22205e+04 3.21787e+01 5.39818e+01 -9.15127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47044e+04 -1.51005e+04 -1.25929e+05 3.19164e+04 -9.40125e+04 Temperature Pressure (bar) Constr. rmsd 3.05296e+02 -3.21137e-02 2.11977e-04 DD step 7084499 load imb.: force 19.2% Step Time Lambda 7084500 141690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15432e+03 1.21679e+04 2.57600e+01 7.06278e+01 -9.10206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49793e+04 -1.52433e+04 -1.25825e+05 3.14982e+04 -9.43264e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 -3.01256e+01 2.01856e-04 DD step 7084999 load imb.: force 23.0% Step Time Lambda 7085000 141700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99860e+03 1.22666e+04 3.85603e+01 6.07077e+01 -9.10301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52304e+04 -1.53299e+04 -1.26226e+05 3.10461e+04 -9.51799e+04 Temperature Pressure (bar) Constr. rmsd 2.96971e+02 7.40509e+00 1.84633e-04 DD step 7085499 load imb.: force 18.5% Step Time Lambda 7085500 141710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08972e+03 1.24040e+04 3.03610e+01 5.95063e+01 -9.18126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47504e+04 -1.53128e+04 -1.26292e+05 3.15668e+04 -9.47252e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 6.72814e+01 1.94593e-04 DD step 7085999 load imb.: force 22.3% Step Time Lambda 7086000 141720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12817e+03 1.23201e+04 3.77591e+01 9.29793e+01 -9.13855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46136e+04 -1.51198e+04 -1.25540e+05 3.10804e+04 -9.44596e+04 Temperature Pressure (bar) Constr. rmsd 2.97299e+02 2.75682e+01 1.92547e-04 DD step 7086499 load imb.: force 20.1% Step Time Lambda 7086500 141730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14666e+03 1.22429e+04 2.96642e+01 5.60168e+01 -9.13795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50411e+04 -1.52685e+04 -1.26214e+05 3.12761e+04 -9.49379e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 -2.17424e+01 1.94127e-04 DD step 7086999 load imb.: force 19.8% Step Time Lambda 7087000 141740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98332e+03 1.22278e+04 2.88723e+01 7.40191e+01 -9.14439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47933e+04 -1.52903e+04 -1.26214e+05 3.14791e+04 -9.47345e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 1.74663e+01 1.99218e-04 DD step 7087499 load imb.: force 18.5% Step Time Lambda 7087500 141750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96170e+03 1.22825e+04 2.73713e+01 4.36089e+01 -9.11833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52442e+04 -1.52042e+04 -1.26317e+05 3.12495e+04 -9.50672e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 -3.10922e+01 1.94534e-04 DD step 7087999 load imb.: force 20.4% Step Time Lambda 7088000 141760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05566e+03 1.22107e+04 4.20412e+01 6.93999e+01 -9.15251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39008e+04 -1.51428e+04 -1.25191e+05 3.09337e+04 -9.42572e+04 Temperature Pressure (bar) Constr. rmsd 2.95896e+02 -1.10708e+02 1.96930e-04 DD step 7088499 load imb.: force 19.2% Step Time Lambda 7088500 141770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99389e+03 1.22237e+04 3.25521e+01 7.74407e+01 -9.11938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46036e+04 -1.51369e+04 -1.25607e+05 3.11970e+04 -9.44097e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 -2.69165e+01 1.99060e-04 DD step 7088999 load imb.: force 17.3% Step Time Lambda 7089000 141780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18453e+03 1.23510e+04 1.90846e+01 8.99434e+01 -9.12561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52234e+04 -1.53036e+04 -1.26139e+05 3.14193e+04 -9.47192e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 1.40854e+02 1.98957e-04 DD step 7089499 load imb.: force 19.7% Step Time Lambda 7089500 141790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00794e+03 1.22446e+04 4.16348e+01 6.77116e+01 -9.10423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49647e+04 -1.52043e+04 -1.25849e+05 3.16417e+04 -9.42077e+04 Temperature Pressure (bar) Constr. rmsd 3.02669e+02 3.46320e+01 1.89056e-04 DD step 7089999 load imb.: force 17.8% Step Time Lambda 7090000 141800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98973e+03 1.23918e+04 3.35031e+01 7.11266e+01 -9.09993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51055e+04 -1.52635e+04 -1.25882e+05 3.22303e+04 -9.36518e+04 Temperature Pressure (bar) Constr. rmsd 3.08299e+02 7.34605e+01 2.11745e-04 DD step 7090499 load imb.: force 20.6% Step Time Lambda 7090500 141810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05559e+03 1.23821e+04 3.75495e+01 6.22480e+01 -9.09306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47535e+04 -1.51829e+04 -1.25330e+05 3.22141e+04 -9.31155e+04 Temperature Pressure (bar) Constr. rmsd 3.08143e+02 6.22428e+01 2.17727e-04 DD step 7090999 load imb.: force 22.2% Step Time Lambda 7091000 141820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02471e+03 1.22580e+04 2.77571e+01 8.02454e+01 -9.06258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53564e+04 -1.51308e+04 -1.25722e+05 3.14978e+04 -9.42245e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 -3.21467e+01 1.98173e-04 DD step 7091499 load imb.: force 18.2% Step Time Lambda 7091500 141830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17700e+03 1.22028e+04 2.70976e+01 5.48115e+01 -9.09766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47457e+04 -1.52528e+04 -1.25513e+05 3.18520e+04 -9.36615e+04 Temperature Pressure (bar) Constr. rmsd 3.04679e+02 8.40307e+00 1.88019e-04 DD step 7091999 load imb.: force 22.3% Step Time Lambda 7092000 141840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99823e+03 1.22065e+04 3.65735e+01 5.49172e+01 -9.11207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49173e+04 -1.50914e+04 -1.25833e+05 3.18139e+04 -9.40193e+04 Temperature Pressure (bar) Constr. rmsd 3.04315e+02 9.41620e+01 1.89068e-04 DD step 7092499 load imb.: force 27.0% Step Time Lambda 7092500 141850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12404e+03 1.23761e+04 1.60683e+01 5.60255e+01 -9.08279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60781e+04 -1.53538e+04 -1.26688e+05 3.11395e+04 -9.55480e+04 Temperature Pressure (bar) Constr. rmsd 2.97865e+02 9.33697e+01 1.98062e-04 DD step 7092999 load imb.: force 21.0% Step Time Lambda 7093000 141860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99755e+03 1.22763e+04 5.15110e+01 4.86857e+01 -9.07507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51977e+04 -1.52858e+04 -1.25860e+05 3.13755e+04 -9.44846e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 1.89404e+01 1.93802e-04 DD step 7093499 load imb.: force 28.0% Step Time Lambda 7093500 141870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13257e+03 1.23087e+04 4.84884e+01 6.64591e+01 -9.12033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51177e+04 -1.54474e+04 -1.26212e+05 3.12719e+04 -9.49402e+04 Temperature Pressure (bar) Constr. rmsd 2.99131e+02 -2.71517e+01 1.94371e-04 DD step 7093999 load imb.: force 21.2% Step Time Lambda 7094000 141880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02212e+03 1.22022e+04 3.48184e+01 6.79726e+01 -9.12778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44722e+04 -1.52136e+04 -1.25636e+05 3.13522e+04 -9.42843e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 8.20278e+01 1.92502e-04 DD step 7094499 load imb.: force 28.0% Step Time Lambda 7094500 141890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05307e+03 1.24097e+04 1.88823e+01 5.98577e+01 -9.13385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44620e+04 -1.53029e+04 -1.25562e+05 3.12382e+04 -9.43235e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 -1.23389e+02 1.93454e-04 DD step 7094999 load imb.: force 21.0% Step Time Lambda 7095000 141900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04312e+03 1.19745e+04 3.67314e+01 7.90776e+01 -9.09552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43362e+04 -1.50256e+04 -1.25184e+05 3.12307e+04 -9.39529e+04 Temperature Pressure (bar) Constr. rmsd 2.98737e+02 8.57851e+00 2.00142e-04 DD step 7095499 load imb.: force 16.8% Step Time Lambda 7095500 141910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01461e+03 1.22099e+04 2.60964e+01 4.81435e+01 -9.10797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47973e+04 -1.52432e+04 -1.25821e+05 3.13250e+04 -9.44965e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 4.07799e+01 1.94818e-04 DD step 7095999 load imb.: force 18.5% Step Time Lambda 7096000 141920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00045e+03 1.23257e+04 3.45338e+01 6.14305e+01 -9.14167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49888e+04 -1.53665e+04 -1.26350e+05 3.13656e+04 -9.49841e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 -7.38872e+01 2.14491e-04 DD step 7096499 load imb.: force 19.0% Step Time Lambda 7096500 141930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08951e+03 1.24853e+04 4.33517e+01 5.86778e+01 -9.10483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55297e+04 -1.54446e+04 -1.26346e+05 3.19969e+04 -9.43489e+04 Temperature Pressure (bar) Constr. rmsd 3.06066e+02 -1.36139e+01 2.06019e-04 DD step 7096999 load imb.: force 17.7% Step Time Lambda 7097000 141940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15520e+03 1.21570e+04 2.65431e+01 7.06665e+01 -9.16064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41065e+04 -1.51913e+04 -1.25495e+05 3.11990e+04 -9.42959e+04 Temperature Pressure (bar) Constr. rmsd 2.98433e+02 -7.98948e+01 1.88979e-04 DD step 7097499 load imb.: force 20.7% Step Time Lambda 7097500 141950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32836e+03 1.21760e+04 2.48583e+01 8.46587e+01 -9.08410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58434e+04 -1.53052e+04 -1.26376e+05 3.06962e+04 -9.56794e+04 Temperature Pressure (bar) Constr. rmsd 2.93624e+02 4.28718e+01 1.87809e-04 DD step 7097999 load imb.: force 20.7% Step Time Lambda 7098000 141960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09393e+03 1.22821e+04 1.93287e+01 5.02740e+01 -9.10266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45396e+04 -1.52251e+04 -1.25346e+05 3.13954e+04 -9.39503e+04 Temperature Pressure (bar) Constr. rmsd 3.00312e+02 -1.08400e+02 2.00081e-04 DD step 7098499 load imb.: force 18.9% Step Time Lambda 7098500 141970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00868e+03 1.20622e+04 1.99700e+01 6.80066e+01 -9.10989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47129e+04 -1.51608e+04 -1.25814e+05 3.12937e+04 -9.45200e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 1.11102e+01 1.81987e-04 DD step 7098999 load imb.: force 18.6% Step Time Lambda 7099000 141980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03942e+03 1.21835e+04 2.46838e+01 8.26315e+01 -9.09987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47334e+04 -1.52567e+04 -1.25658e+05 3.17404e+04 -9.39181e+04 Temperature Pressure (bar) Constr. rmsd 3.03612e+02 -3.36168e+01 2.01051e-04 DD step 7099499 load imb.: force 18.8% Step Time Lambda 7099500 141990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15974e+03 1.23028e+04 3.56304e+01 7.93191e+01 -9.05839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49462e+04 -1.51178e+04 -1.25070e+05 3.11538e+04 -9.39166e+04 Temperature Pressure (bar) Constr. rmsd 2.98001e+02 -4.30675e+01 1.89708e-04 DD step 7099999 load imb.: force 21.2% Step Time Lambda 7100000 142000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32925e+03 1.23455e+04 3.27372e+01 6.14911e+01 -9.10761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52277e+04 -1.52980e+04 -1.25833e+05 3.13056e+04 -9.45272e+04 Temperature Pressure (bar) Constr. rmsd 2.99453e+02 5.31956e+01 2.06442e-04 DD step 7100499 load imb.: force 20.2% Step Time Lambda 7100500 142010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19725e+03 1.23014e+04 2.59669e+01 5.58116e+01 -9.13604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47668e+04 -1.52646e+04 -1.25811e+05 3.11625e+04 -9.46490e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 2.55856e+01 1.96648e-04 DD step 7100999 load imb.: force 20.9% Step Time Lambda 7101000 142020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10508e+03 1.25203e+04 3.59893e+01 5.44038e+01 -9.14007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57093e+04 -1.53853e+04 -1.26779e+05 3.15486e+04 -9.52307e+04 Temperature Pressure (bar) Constr. rmsd 3.01778e+02 1.84524e+01 1.98374e-04 DD step 7101499 load imb.: force 17.4% Step Time Lambda 7101500 142030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93172e+03 1.23192e+04 4.31561e+01 5.84005e+01 -9.10591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47781e+04 -1.52619e+04 -1.25747e+05 3.18359e+04 -9.39107e+04 Temperature Pressure (bar) Constr. rmsd 3.04526e+02 -9.07645e+01 1.93355e-04 DD step 7101999 load imb.: force 19.2% Step Time Lambda 7102000 142040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02551e+03 1.20420e+04 2.12036e+01 3.72438e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39903e+04 -1.50528e+04 -1.25075e+05 3.09840e+04 -9.40906e+04 Temperature Pressure (bar) Constr. rmsd 2.96377e+02 2.39585e+00 1.92087e-04 DD step 7102499 load imb.: force 20.8% Step Time Lambda 7102500 142050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10485e+03 1.23513e+04 2.08628e+01 7.10270e+01 -9.12317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56316e+04 -1.53739e+04 -1.26689e+05 3.16422e+04 -9.50470e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 -2.81758e+01 1.89517e-04 DD step 7102999 load imb.: force 22.2% Step Time Lambda 7103000 142060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07709e+03 1.20997e+04 2.57050e+01 5.41231e+01 -9.09272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52074e+04 -1.52224e+04 -1.26100e+05 3.20684e+04 -9.40321e+04 Temperature Pressure (bar) Constr. rmsd 3.06750e+02 1.47878e+02 1.97646e-04 DD step 7103499 load imb.: force 26.6% Step Time Lambda 7103500 142070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07824e+03 1.23137e+04 3.13868e+01 6.39867e+01 -9.07370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45164e+04 -1.52849e+04 -1.25051e+05 3.14532e+04 -9.35978e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 2.06028e+01 1.97841e-04 DD step 7103999 load imb.: force 24.2% Step Time Lambda 7104000 142080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22651e+03 1.23249e+04 2.74558e+01 6.78949e+01 -9.12804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49148e+04 -1.54492e+04 -1.25998e+05 3.13848e+04 -9.46128e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 -7.53015e-01 2.04939e-04 DD step 7104499 load imb.: force 20.2% Step Time Lambda 7104500 142090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98747e+03 1.23403e+04 2.00122e+01 5.75537e+01 -9.12233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49568e+04 -1.53435e+04 -1.26118e+05 3.12721e+04 -9.48461e+04 Temperature Pressure (bar) Constr. rmsd 2.99133e+02 3.46632e+01 1.98563e-04 DD step 7104999 load imb.: force 20.5% Step Time Lambda 7105000 142100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97396e+03 1.22635e+04 3.76091e+01 6.10236e+01 -9.10481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43114e+04 -1.52373e+04 -1.25261e+05 3.10761e+04 -9.41845e+04 Temperature Pressure (bar) Constr. rmsd 2.97258e+02 6.75761e+01 1.87920e-04 DD step 7105499 load imb.: force 22.6% Step Time Lambda 7105500 142110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92847e+03 1.22354e+04 2.51909e+01 6.21385e+01 -9.11279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49082e+04 -1.52194e+04 -1.26004e+05 3.14577e+04 -9.45466e+04 Temperature Pressure (bar) Constr. rmsd 3.00908e+02 3.85933e+01 1.87107e-04 DD step 7105999 load imb.: force 19.1% Step Time Lambda 7106000 142120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91431e+03 1.23336e+04 2.27888e+01 6.74731e+01 -9.15283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46394e+04 -1.52074e+04 -1.26037e+05 3.10352e+04 -9.50017e+04 Temperature Pressure (bar) Constr. rmsd 2.96867e+02 -8.40007e+01 1.92881e-04 DD step 7106499 load imb.: force 20.7% Step Time Lambda 7106500 142130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03172e+03 1.21908e+04 3.58315e+01 7.44530e+01 -9.11237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50358e+04 -1.52547e+04 -1.26081e+05 3.15559e+04 -9.45255e+04 Temperature Pressure (bar) Constr. rmsd 3.01848e+02 4.11632e+01 1.86038e-04 DD step 7106999 load imb.: force 23.4% Step Time Lambda 7107000 142140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32392e+03 1.22655e+04 2.00473e+01 6.12284e+01 -9.11516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47804e+04 -1.52363e+04 -1.25498e+05 3.07511e+04 -9.47464e+04 Temperature Pressure (bar) Constr. rmsd 2.94150e+02 -7.52255e+01 1.92541e-04 DD step 7107499 load imb.: force 21.1% Step Time Lambda 7107500 142150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09709e+03 1.25660e+04 3.91086e+01 7.56484e+01 -9.12623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56813e+04 -1.54500e+04 -1.26616e+05 3.11594e+04 -9.54563e+04 Temperature Pressure (bar) Constr. rmsd 2.98055e+02 4.97093e+01 1.88263e-04 DD step 7107999 load imb.: force 18.1% Step Time Lambda 7108000 142160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99125e+03 1.23074e+04 3.58330e+01 7.09589e+01 -9.11152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45811e+04 -1.52649e+04 -1.25556e+05 3.17445e+04 -9.38113e+04 Temperature Pressure (bar) Constr. rmsd 3.03652e+02 6.36174e+00 1.99849e-04 DD step 7108499 load imb.: force 24.9% Step Time Lambda 7108500 142170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99287e+03 1.25443e+04 5.04219e+01 5.64337e+01 -9.16166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53069e+04 -1.52931e+04 -1.26573e+05 3.18026e+04 -9.47700e+04 Temperature Pressure (bar) Constr. rmsd 3.04207e+02 2.58968e+01 1.97939e-04 DD step 7108999 load imb.: force 20.2% Step Time Lambda 7109000 142180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22823e+03 1.21201e+04 1.68789e+01 5.17105e+01 -9.14322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48789e+04 -1.52440e+04 -1.26138e+05 3.10145e+04 -9.51238e+04 Temperature Pressure (bar) Constr. rmsd 2.96669e+02 4.02948e+01 1.95680e-04 DD step 7109499 load imb.: force 20.0% Step Time Lambda 7109500 142190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97047e+03 1.23898e+04 1.61633e+01 6.16173e+01 -9.16310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50302e+04 -1.52584e+04 -1.26482e+05 3.16733e+04 -9.48082e+04 Temperature Pressure (bar) Constr. rmsd 3.02971e+02 8.69072e+00 1.97759e-04 DD step 7109999 load imb.: force 17.1% Step Time Lambda 7110000 142200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28163e+03 1.24713e+04 4.07035e+01 6.36446e+01 -9.16198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51982e+04 -1.55662e+04 -1.26527e+05 3.13862e+04 -9.51407e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 -5.24216e+01 1.98602e-04 DD step 7110499 load imb.: force 18.7% Step Time Lambda 7110500 142210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98388e+03 1.23613e+04 1.16099e+01 8.32283e+01 -9.08138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53452e+04 -1.53140e+04 -1.26033e+05 3.10452e+04 -9.49877e+04 Temperature Pressure (bar) Constr. rmsd 2.96963e+02 -4.58419e+01 1.91007e-04 DD step 7110999 load imb.: force 19.8% Step Time Lambda 7111000 142220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10305e+03 1.21031e+04 2.37033e+01 4.91082e+01 -9.09035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52580e+04 -1.51382e+04 -1.26021e+05 3.10889e+04 -9.49318e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 1.62335e+02 1.83966e-04 DD step 7111499 load imb.: force 21.6% Step Time Lambda 7111500 142230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98252e+03 1.23805e+04 1.98741e+01 7.48638e+01 -9.10558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51820e+04 -1.52843e+04 -1.26064e+05 3.13541e+04 -9.47102e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 1.49855e+01 1.96359e-04 DD step 7111999 load imb.: force 18.7% Step Time Lambda 7112000 142240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09069e+03 1.22512e+04 2.74528e+01 6.63670e+01 -9.15991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51884e+04 -1.51714e+04 -1.26523e+05 3.12600e+04 -9.52632e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 2.77108e+01 1.95283e-04 DD step 7112499 load imb.: force 19.2% Step Time Lambda 7112500 142250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28333e+03 1.24313e+04 1.87001e+01 6.84159e+01 -9.12784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55741e+04 -1.54475e+04 -1.26498e+05 3.13327e+04 -9.51654e+04 Temperature Pressure (bar) Constr. rmsd 2.99713e+02 4.64843e+01 1.91260e-04 DD step 7112999 load imb.: force 26.6% Step Time Lambda 7113000 142260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07934e+03 1.23766e+04 2.04072e+01 7.26821e+01 -9.18844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53753e+04 -1.52813e+04 -1.26992e+05 3.13682e+04 -9.56238e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 4.79023e+01 1.97676e-04 DD step 7113499 load imb.: force 18.5% Step Time Lambda 7113500 142270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96729e+03 1.22373e+04 4.60007e+01 5.23241e+01 -9.13791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50101e+04 -1.52837e+04 -1.26370e+05 3.11768e+04 -9.51931e+04 Temperature Pressure (bar) Constr. rmsd 2.98221e+02 5.32958e+01 1.85947e-04 DD step 7113999 load imb.: force 19.4% Step Time Lambda 7114000 142280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03121e+03 1.22099e+04 2.53952e+01 5.29458e+01 -9.08530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49202e+04 -1.51232e+04 -1.25577e+05 3.14449e+04 -9.41320e+04 Temperature Pressure (bar) Constr. rmsd 3.00786e+02 1.54579e+01 1.90494e-04 DD step 7114499 load imb.: force 22.4% Step Time Lambda 7114500 142290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96441e+03 1.22570e+04 3.86758e+01 6.01051e+01 -9.13472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49407e+04 -1.52770e+04 -1.26245e+05 3.11838e+04 -9.50609e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 1.04739e+01 1.97243e-04 DD step 7114999 load imb.: force 22.1% Step Time Lambda 7115000 142300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92616e+03 1.21191e+04 3.60428e+01 6.70431e+01 -9.10401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48912e+04 -1.51565e+04 -1.25939e+05 3.13041e+04 -9.46353e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 2.46816e+01 1.95519e-04 DD step 7115499 load imb.: force 26.1% Step Time Lambda 7115500 142310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09468e+03 1.21069e+04 2.06309e+01 6.07112e+01 -9.11052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46658e+04 -1.51386e+04 -1.25627e+05 3.13014e+04 -9.43252e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 -4.58453e+01 2.01573e-04 DD step 7115999 load imb.: force 20.5% Step Time Lambda 7116000 142320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25836e+03 1.22086e+04 2.61760e+01 6.01379e+01 -9.14948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50037e+04 -1.52881e+04 -1.26233e+05 3.16707e+04 -9.45626e+04 Temperature Pressure (bar) Constr. rmsd 3.02945e+02 -2.51231e+01 1.82570e-04 DD step 7116499 load imb.: force 23.1% Step Time Lambda 7116500 142330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12489e+03 1.22465e+04 3.24942e+01 4.58339e+01 -9.13117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43491e+04 -1.51541e+04 -1.25365e+05 3.15497e+04 -9.38155e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 7.16994e+01 1.97824e-04 DD step 7116999 load imb.: force 20.8% Step Time Lambda 7117000 142340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91553e+03 1.21144e+04 1.72680e+01 4.75671e+01 -9.12059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46609e+04 -1.52624e+04 -1.26034e+05 3.12837e+04 -9.47508e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 4.71731e+01 1.99494e-04 DD step 7117499 load imb.: force 17.5% Step Time Lambda 7117500 142350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08678e+03 1.21658e+04 3.18786e+01 4.90463e+01 -9.14033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45866e+04 -1.52270e+04 -1.25883e+05 3.15911e+04 -9.42922e+04 Temperature Pressure (bar) Constr. rmsd 3.02184e+02 -1.62219e+01 2.06340e-04 DD step 7117999 load imb.: force 23.4% Step Time Lambda 7118000 142360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27770e+03 1.23342e+04 2.33314e+01 5.76766e+01 -9.14037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51274e+04 -1.54533e+04 -1.26292e+05 3.11923e+04 -9.50993e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 5.73415e+01 2.06454e-04 DD step 7118499 load imb.: force 21.3% Step Time Lambda 7118500 142370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03246e+03 1.22167e+04 2.64386e+01 5.26546e+01 -9.11875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55391e+04 -1.52513e+04 -1.26650e+05 3.13432e+04 -9.53064e+04 Temperature Pressure (bar) Constr. rmsd 2.99813e+02 7.63177e+01 1.97413e-04 DD step 7118999 load imb.: force 27.0% Step Time Lambda 7119000 142380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96978e+03 1.21924e+04 2.00023e+01 5.84587e+01 -9.13187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53109e+04 -1.51621e+04 -1.26551e+05 3.14173e+04 -9.51338e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 1.15191e+02 2.02323e-04 DD step 7119499 load imb.: force 18.2% Step Time Lambda 7119500 142390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21957e+03 1.22432e+04 2.16384e+01 4.88130e+01 -9.12959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53086e+04 -1.52092e+04 -1.26280e+05 3.10752e+04 -9.52052e+04 Temperature Pressure (bar) Constr. rmsd 2.97249e+02 6.51701e+01 1.98034e-04 DD step 7119999 load imb.: force 17.9% Step Time Lambda 7120000 142400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97644e+03 1.22031e+04 2.26581e+01 5.63928e+01 -9.10903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57674e+04 -1.54157e+04 -1.27015e+05 3.09376e+04 -9.60772e+04 Temperature Pressure (bar) Constr. rmsd 2.95934e+02 1.89494e+01 1.91755e-04 DD step 7120499 load imb.: force 17.7% Step Time Lambda 7120500 142410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94288e+03 1.21853e+04 3.53883e+01 4.34050e+01 -9.14179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45461e+04 -1.53794e+04 -1.26137e+05 3.16984e+04 -9.44381e+04 Temperature Pressure (bar) Constr. rmsd 3.03211e+02 -3.05280e+01 1.91002e-04 DD step 7120999 load imb.: force 22.8% Step Time Lambda 7121000 142420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91721e+03 1.23587e+04 3.56607e+01 5.15336e+01 -9.07527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49812e+04 -1.51330e+04 -1.25504e+05 3.13641e+04 -9.41397e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 1.11608e+02 2.02552e-04 DD step 7121499 load imb.: force 25.2% Step Time Lambda 7121500 142430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97621e+03 1.20612e+04 3.53427e+01 5.02336e+01 -9.15505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51594e+04 -1.52797e+04 -1.26867e+05 3.14901e+04 -9.53766e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 -2.91491e+01 1.94075e-04 DD step 7121999 load imb.: force 20.9% Step Time Lambda 7122000 142440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10612e+03 1.22405e+04 2.41290e+01 6.91264e+01 -9.07770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49606e+04 -1.52814e+04 -1.25579e+05 3.10168e+04 -9.45622e+04 Temperature Pressure (bar) Constr. rmsd 2.96691e+02 -6.80664e+01 2.02306e-04 DD step 7122499 load imb.: force 25.0% Step Time Lambda 7122500 142450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20086e+03 1.22498e+04 2.65598e+01 5.98352e+01 -9.07291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48243e+04 -1.53012e+04 -1.25318e+05 3.16371e+04 -9.36805e+04 Temperature Pressure (bar) Constr. rmsd 3.02624e+02 -5.17794e+01 1.97194e-04 DD step 7122999 load imb.: force 19.4% Step Time Lambda 7123000 142460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16968e+03 1.22350e+04 3.38105e+01 6.44666e+01 -9.08094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48346e+04 -1.51639e+04 -1.25305e+05 3.13337e+04 -9.39712e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 1.21181e+02 1.94675e-04 DD step 7123499 load imb.: force 22.6% Step Time Lambda 7123500 142470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07700e+03 1.22641e+04 2.36336e+01 4.84816e+01 -9.07623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46398e+04 -1.51486e+04 -1.25137e+05 3.14000e+04 -9.37374e+04 Temperature Pressure (bar) Constr. rmsd 3.00356e+02 1.37565e+02 1.93962e-04 DD step 7123999 load imb.: force 25.6% Step Time Lambda 7124000 142480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10077e+03 1.23974e+04 3.28486e+01 5.85583e+01 -9.11863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50242e+04 -1.53304e+04 -1.25951e+05 3.19412e+04 -9.40102e+04 Temperature Pressure (bar) Constr. rmsd 3.05533e+02 2.10635e+01 1.90596e-04 DD step 7124499 load imb.: force 20.2% Step Time Lambda 7124500 142490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06190e+03 1.21789e+04 2.96642e+01 5.39341e+01 -9.15189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42746e+04 -1.50636e+04 -1.25533e+05 3.08894e+04 -9.46433e+04 Temperature Pressure (bar) Constr. rmsd 2.95472e+02 5.17591e+01 1.87972e-04 DD step 7124999 load imb.: force 23.1% Step Time Lambda 7125000 142500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07264e+03 1.23201e+04 2.70523e+01 6.28490e+01 -9.15442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41598e+04 -1.52189e+04 -1.25440e+05 3.13373e+04 -9.41029e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 -1.30882e+02 1.98906e-04 DD step 7125499 load imb.: force 17.3% Step Time Lambda 7125500 142510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10953e+03 1.23698e+04 3.72178e+01 6.88107e+01 -9.11184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49396e+04 -1.52947e+04 -1.25767e+05 3.11859e+04 -9.45815e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 -3.01663e+01 1.93432e-04 DD step 7125999 load imb.: force 26.8% Step Time Lambda 7126000 142520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23154e+03 1.23630e+04 2.76395e+01 6.25078e+01 -9.18334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51666e+04 -1.53770e+04 -1.26692e+05 3.11433e+04 -9.55490e+04 Temperature Pressure (bar) Constr. rmsd 2.97900e+02 8.02655e+00 1.96834e-04 DD step 7126499 load imb.: force 22.8% Step Time Lambda 7126500 142530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02729e+03 1.22134e+04 2.57737e+01 4.87843e+01 -9.15830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48636e+04 -1.51966e+04 -1.26328e+05 3.17800e+04 -9.45480e+04 Temperature Pressure (bar) Constr. rmsd 3.03991e+02 4.31377e+01 2.04113e-04 DD step 7126999 load imb.: force 19.5% Step Time Lambda 7127000 142540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19949e+03 1.21957e+04 3.71823e+01 6.82315e+01 -9.11153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50757e+04 -1.53378e+04 -1.26028e+05 3.11817e+04 -9.48465e+04 Temperature Pressure (bar) Constr. rmsd 2.98268e+02 2.07918e+01 1.98653e-04 DD step 7127499 load imb.: force 18.5% Step Time Lambda 7127500 142550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12708e+03 1.20628e+04 1.55010e+01 1.02193e+02 -9.11928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39869e+04 -1.50383e+04 -1.24910e+05 3.13479e+04 -9.35626e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 1.99525e+01 2.03894e-04 DD step 7127999 load imb.: force 19.1% Step Time Lambda 7128000 142560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19461e+03 1.22440e+04 3.59721e+01 4.30037e+01 -9.08910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52003e+04 -1.53530e+04 -1.25927e+05 3.15747e+04 -9.43521e+04 Temperature Pressure (bar) Constr. rmsd 3.02028e+02 -3.49850e+01 1.99198e-04 DD step 7128499 load imb.: force 20.6% Step Time Lambda 7128500 142570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04305e+03 1.23252e+04 1.60610e+01 6.97390e+01 -9.13007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43810e+04 -1.51774e+04 -1.25405e+05 3.09986e+04 -9.44064e+04 Temperature Pressure (bar) Constr. rmsd 2.96516e+02 -5.15961e+01 1.82036e-04 DD step 7128999 load imb.: force 23.6% Step Time Lambda 7129000 142580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01046e+03 1.23667e+04 2.68142e+01 5.16871e+01 -9.13241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53083e+04 -1.53268e+04 -1.26504e+05 3.15063e+04 -9.49973e+04 Temperature Pressure (bar) Constr. rmsd 3.01373e+02 4.86484e+01 1.84168e-04 DD step 7129499 load imb.: force 23.5% Step Time Lambda 7129500 142590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09972e+03 1.22524e+04 2.97700e+01 4.73690e+01 -9.07766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43889e+04 -1.51524e+04 -1.24889e+05 3.14485e+04 -9.34402e+04 Temperature Pressure (bar) Constr. rmsd 3.00820e+02 1.54943e+01 1.93685e-04 DD step 7129999 load imb.: force 24.3% Step Time Lambda 7130000 142600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11296e+03 1.20187e+04 1.83982e+01 5.16621e+01 -9.13183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46555e+04 -1.50597e+04 -1.25832e+05 3.11251e+04 -9.47067e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 1.23116e+02 1.81502e-04 DD step 7130499 load imb.: force 16.9% Step Time Lambda 7130500 142610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97224e+03 1.24280e+04 2.99670e+01 6.37604e+01 -9.17691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50677e+04 -1.52872e+04 -1.26630e+05 3.11079e+04 -9.55222e+04 Temperature Pressure (bar) Constr. rmsd 2.97562e+02 2.40452e+01 1.97744e-04 DD step 7130999 load imb.: force 24.2% Step Time Lambda 7131000 142620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90815e+03 1.23073e+04 2.86638e+01 5.46471e+01 -9.08950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50061e+04 -1.52128e+04 -1.25815e+05 3.16574e+04 -9.41578e+04 Temperature Pressure (bar) Constr. rmsd 3.02818e+02 2.10414e+01 1.99904e-04 DD step 7131499 load imb.: force 21.2% Step Time Lambda 7131500 142630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10227e+03 1.18945e+04 4.04080e+01 6.67804e+01 -9.15034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44672e+04 -1.51180e+04 -1.25985e+05 3.15240e+04 -9.44605e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 4.81433e+01 1.96502e-04 DD step 7131999 load imb.: force 22.2% Step Time Lambda 7132000 142640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13102e+03 1.21583e+04 2.11467e+01 6.83657e+01 -9.11874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42402e+04 -1.52000e+04 -1.25249e+05 3.19003e+04 -9.33485e+04 Temperature Pressure (bar) Constr. rmsd 3.05142e+02 3.52914e+01 1.95217e-04 DD step 7132499 load imb.: force 21.0% Step Time Lambda 7132500 142650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05776e+03 1.21838e+04 4.42604e+01 4.86436e+01 -9.09999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52782e+04 -1.51882e+04 -1.26132e+05 3.13903e+04 -9.47417e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 -5.37585e-01 1.96065e-04 DD step 7132999 load imb.: force 21.9% Step Time Lambda 7133000 142660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23339e+03 1.21547e+04 3.55391e+01 8.28329e+01 -9.13240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50659e+04 -1.52720e+04 -1.26155e+05 3.14805e+04 -9.46749e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 -1.05404e+01 1.91390e-04 DD step 7133499 load imb.: force 20.3% Step Time Lambda 7133500 142670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23876e+03 1.19330e+04 3.53397e+01 6.33321e+01 -9.15709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37550e+04 -1.52278e+04 -1.25283e+05 3.13831e+04 -9.39002e+04 Temperature Pressure (bar) Constr. rmsd 3.00195e+02 -4.04749e+01 2.02634e-04 DD step 7133999 load imb.: force 19.4% Step Time Lambda 7134000 142680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08658e+03 1.23838e+04 3.17324e+01 7.58139e+01 -9.13581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47170e+04 -1.53569e+04 -1.25854e+05 3.11019e+04 -9.47520e+04 Temperature Pressure (bar) Constr. rmsd 2.97505e+02 -9.37428e+01 1.83193e-04 DD step 7134499 load imb.: force 19.8% Step Time Lambda 7134500 142690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00371e+03 1.23763e+04 2.91527e+01 6.66797e+01 -9.15473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46438e+04 -1.52196e+04 -1.25935e+05 3.13878e+04 -9.45470e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 2.19796e+01 1.97742e-04 DD step 7134999 load imb.: force 20.0% Step Time Lambda 7135000 142700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98190e+03 1.23377e+04 2.32781e+01 4.67594e+01 -9.10508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48637e+04 -1.53381e+04 -1.25863e+05 3.14497e+04 -9.44133e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 6.45697e+01 1.94909e-04 DD step 7135499 load imb.: force 26.6% Step Time Lambda 7135500 142710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03786e+03 1.22283e+04 3.01418e+01 7.14789e+01 -9.13375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41344e+04 -1.51343e+04 -1.25238e+05 3.13928e+04 -9.38455e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 -8.64690e+01 1.91943e-04 DD step 7135999 load imb.: force 18.2% Step Time Lambda 7136000 142720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02324e+03 1.23897e+04 2.85825e+01 6.71499e+01 -9.13034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49985e+04 -1.53983e+04 -1.26191e+05 3.16859e+04 -9.45055e+04 Temperature Pressure (bar) Constr. rmsd 3.03091e+02 4.86045e+01 2.05341e-04 DD step 7136499 load imb.: force 19.3% Step Time Lambda 7136500 142730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00840e+03 1.21999e+04 2.78452e+01 6.41261e+01 -9.14604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49142e+04 -1.53339e+04 -1.26408e+05 3.12912e+04 -9.51170e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 -5.71951e+01 2.01189e-04 DD step 7136999 load imb.: force 20.2% Step Time Lambda 7137000 142740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92789e+03 1.22673e+04 3.42884e+01 6.12428e+01 -9.05803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50745e+04 -1.51348e+04 -1.25499e+05 3.15967e+04 -9.39022e+04 Temperature Pressure (bar) Constr. rmsd 3.02238e+02 7.13802e+01 2.13211e-04 DD step 7137499 load imb.: force 20.2% Step Time Lambda 7137500 142750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10326e+03 1.21803e+04 3.53605e+01 7.36712e+01 -9.15590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46297e+04 -1.51341e+04 -1.25930e+05 3.13910e+04 -9.45391e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 -5.42973e+01 1.88923e-04 DD step 7137999 load imb.: force 21.0% Step Time Lambda 7138000 142760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11204e+03 1.24639e+04 2.65695e+01 5.71528e+01 -9.15180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51118e+04 -1.53304e+04 -1.26301e+05 3.11854e+04 -9.51152e+04 Temperature Pressure (bar) Constr. rmsd 2.98303e+02 -2.11820e+01 1.95777e-04 DD step 7138499 load imb.: force 22.4% Step Time Lambda 7138500 142770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08055e+03 1.23535e+04 3.79730e+01 7.26697e+01 -9.15748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54309e+04 -1.55004e+04 -1.26961e+05 3.10882e+04 -9.58732e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 7.98817e+00 1.93018e-04 DD step 7138999 load imb.: force 25.8% Step Time Lambda 7139000 142780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10120e+03 1.20538e+04 2.34608e+01 5.75990e+01 -9.14374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46908e+04 -1.52519e+04 -1.26144e+05 3.17236e+04 -9.44204e+04 Temperature Pressure (bar) Constr. rmsd 3.03452e+02 4.61035e-01 1.98903e-04 DD step 7139499 load imb.: force 19.5% Step Time Lambda 7139500 142790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08320e+03 1.22459e+04 3.10681e+01 8.79601e+01 -9.14840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44415e+04 -1.53066e+04 -1.25784e+05 3.14038e+04 -9.43801e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 -2.32335e+01 1.95281e-04 DD step 7139999 load imb.: force 21.6% Step Time Lambda 7140000 142800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18938e+03 1.21272e+04 4.61615e+01 6.00059e+01 -9.11428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46791e+04 -1.52342e+04 -1.25633e+05 3.11981e+04 -9.44353e+04 Temperature Pressure (bar) Constr. rmsd 2.98425e+02 1.67271e+01 2.00103e-04 DD step 7140499 load imb.: force 21.6% Step Time Lambda 7140500 142810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10825e+03 1.23313e+04 2.78192e+01 5.44905e+01 -9.13059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49659e+04 -1.53642e+04 -1.26114e+05 3.18826e+04 -9.42315e+04 Temperature Pressure (bar) Constr. rmsd 3.04973e+02 -1.69652e-01 2.06943e-04 DD step 7140999 load imb.: force 21.3% Step Time Lambda 7141000 142820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04723e+03 1.19608e+04 2.08309e+01 4.87587e+01 -9.12779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46641e+04 -1.52735e+04 -1.26138e+05 3.13310e+04 -9.48068e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 -1.82691e+01 1.93553e-04 DD step 7141499 load imb.: force 19.0% Step Time Lambda 7141500 142830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26513e+03 1.20755e+04 1.89449e+01 8.95434e+01 -9.10747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54009e+04 -1.53443e+04 -1.26371e+05 3.13883e+04 -9.49824e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 7.33812e+01 1.92679e-04 DD step 7141999 load imb.: force 25.3% Step Time Lambda 7142000 142840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06078e+03 1.25128e+04 4.15631e+01 4.99230e+01 -9.09628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54394e+04 -1.54279e+04 -1.26165e+05 3.10572e+04 -9.51079e+04 Temperature Pressure (bar) Constr. rmsd 2.97077e+02 9.32153e+00 1.96402e-04 DD step 7142499 load imb.: force 22.2% Step Time Lambda 7142500 142850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08099e+03 1.22327e+04 2.62305e+01 3.52108e+01 -9.11803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42170e+04 -1.52191e+04 -1.25241e+05 3.17578e+04 -9.34836e+04 Temperature Pressure (bar) Constr. rmsd 3.03779e+02 -4.98029e+01 1.95654e-04 DD step 7142999 load imb.: force 20.1% Step Time Lambda 7143000 142860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98583e+03 1.22028e+04 3.66813e+01 5.59567e+01 -9.08921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46223e+04 -1.52630e+04 -1.25496e+05 3.14207e+04 -9.40754e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 2.04415e+01 1.86383e-04 DD step 7143499 load imb.: force 21.3% Step Time Lambda 7143500 142870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24697e+03 1.21942e+04 3.36765e+01 7.11396e+01 -9.17980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42461e+04 -1.52398e+04 -1.25738e+05 3.17379e+04 -9.40002e+04 Temperature Pressure (bar) Constr. rmsd 3.03588e+02 4.52533e+01 1.94576e-04 DD step 7143999 load imb.: force 25.6% Step Time Lambda 7144000 142880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15255e+03 1.22094e+04 2.74752e+01 5.94198e+01 -9.16688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47624e+04 -1.52329e+04 -1.26215e+05 3.09523e+04 -9.52630e+04 Temperature Pressure (bar) Constr. rmsd 2.96074e+02 9.05922e+01 1.82778e-04 DD step 7144499 load imb.: force 19.8% Step Time Lambda 7144500 142890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03089e+03 1.22211e+04 3.92920e+01 7.56825e+01 -9.14733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45465e+04 -1.53373e+04 -1.25990e+05 3.14412e+04 -9.45490e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 1.16114e+01 1.90666e-04 DD step 7144999 load imb.: force 22.4% Step Time Lambda 7145000 142900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08399e+03 1.24612e+04 3.58263e+01 6.84534e+01 -9.17514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51285e+04 -1.54361e+04 -1.26667e+05 3.18446e+04 -9.48219e+04 Temperature Pressure (bar) Constr. rmsd 3.04609e+02 -1.21934e+02 1.98517e-04 DD step 7145499 load imb.: force 17.6% Step Time Lambda 7145500 142910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09728e+03 1.22752e+04 1.66923e+01 9.00728e+01 -9.10578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51859e+04 -1.53637e+04 -1.26128e+05 3.15039e+04 -9.46242e+04 Temperature Pressure (bar) Constr. rmsd 3.01350e+02 7.94883e+01 2.02803e-04 DD step 7145999 load imb.: force 20.4% Step Time Lambda 7146000 142920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14984e+03 1.20432e+04 2.64770e+01 5.25529e+01 -9.15728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41929e+04 -1.51257e+04 -1.25619e+05 3.12255e+04 -9.43938e+04 Temperature Pressure (bar) Constr. rmsd 2.98687e+02 -3.52201e+01 1.94180e-04 DD step 7146499 load imb.: force 20.4% Step Time Lambda 7146500 142930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95151e+03 1.22012e+04 1.82741e+01 6.77507e+01 -9.09246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45765e+04 -1.52614e+04 -1.25524e+05 3.12328e+04 -9.42909e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 -3.51969e+01 1.96516e-04 DD step 7146999 load imb.: force 20.2% Step Time Lambda 7147000 142940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09455e+03 1.22229e+04 1.95243e+01 5.31066e+01 -9.15126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47931e+04 -1.53327e+04 -1.26248e+05 3.14411e+04 -9.48073e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 -5.19262e+01 2.03960e-04 DD step 7147499 load imb.: force 18.9% Step Time Lambda 7147500 142950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01074e+03 1.24602e+04 3.89635e+01 4.92480e+01 -9.07827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50863e+04 -1.53781e+04 -1.25688e+05 3.16495e+04 -9.40385e+04 Temperature Pressure (bar) Constr. rmsd 3.02743e+02 2.04458e+01 1.92152e-04 DD step 7147999 load imb.: force 21.2% Step Time Lambda 7148000 142960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06611e+03 1.19779e+04 2.90890e+01 6.23999e+01 -9.10360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43123e+04 -1.51223e+04 -1.25335e+05 3.15098e+04 -9.38254e+04 Temperature Pressure (bar) Constr. rmsd 3.01407e+02 3.80616e+00 2.05540e-04 DD step 7148499 load imb.: force 18.3% Step Time Lambda 7148500 142970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04175e+03 1.20934e+04 2.83870e+01 6.54911e+01 -9.11265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51584e+04 -1.51523e+04 -1.26208e+05 3.12866e+04 -9.49215e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 -4.28393e+01 1.92491e-04 DD step 7148999 load imb.: force 18.1% Step Time Lambda 7149000 142980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91598e+03 1.20653e+04 2.57249e+01 6.04545e+01 -9.07049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49820e+04 -1.51762e+04 -1.25796e+05 3.14261e+04 -9.43696e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 4.71182e+01 2.02605e-04 DD step 7149499 load imb.: force 21.4% Step Time Lambda 7149500 142990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11660e+03 1.22883e+04 3.08121e+01 8.49993e+01 -9.18789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42566e+04 -1.53372e+04 -1.25952e+05 3.16804e+04 -9.42716e+04 Temperature Pressure (bar) Constr. rmsd 3.03038e+02 -6.64258e+01 2.08262e-04 DD step 7149999 load imb.: force 21.4% Step Time Lambda 7150000 143000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01874e+03 1.23653e+04 4.00218e+01 8.07924e+01 -9.18923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48159e+04 -1.52329e+04 -1.26436e+05 3.14919e+04 -9.49443e+04 Temperature Pressure (bar) Constr. rmsd 3.01236e+02 -5.15143e+01 2.11368e-04 DD step 7150499 load imb.: force 18.1% Step Time Lambda 7150500 143010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01127e+03 1.23446e+04 2.74555e+01 3.87468e+01 -9.15217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42492e+04 -1.52131e+04 -1.25562e+05 3.12031e+04 -9.43589e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 -5.67311e+01 1.97012e-04 DD step 7150999 load imb.: force 19.8% Step Time Lambda 7151000 143020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00806e+03 1.23476e+04 3.60414e+01 6.63335e+01 -9.13115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52779e+04 -1.51855e+04 -1.26317e+05 3.14424e+04 -9.48745e+04 Temperature Pressure (bar) Constr. rmsd 3.00762e+02 -8.68033e+00 2.11709e-04 DD step 7151499 load imb.: force 17.6% Step Time Lambda 7151500 143030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15262e+03 1.23471e+04 2.09425e+01 5.22058e+01 -9.16141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49430e+04 -1.53368e+04 -1.26321e+05 3.13384e+04 -9.49825e+04 Temperature Pressure (bar) Constr. rmsd 2.99767e+02 2.16288e+01 1.98302e-04 DD step 7151999 load imb.: force 20.9% Step Time Lambda 7152000 143040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07014e+03 1.22169e+04 4.36277e+01 5.23485e+01 -9.11920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45044e+04 -1.51929e+04 -1.25506e+05 3.11611e+04 -9.43452e+04 Temperature Pressure (bar) Constr. rmsd 2.98071e+02 6.02218e+01 1.83512e-04 DD step 7152499 load imb.: force 24.2% Step Time Lambda 7152500 143050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20004e+03 1.23037e+04 4.03737e+01 6.07553e+01 -9.11858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53642e+04 -1.54763e+04 -1.26421e+05 3.11933e+04 -9.52282e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 -3.20628e+01 2.01601e-04 DD step 7152999 load imb.: force 23.6% Step Time Lambda 7153000 143060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43453e+03 1.22735e+04 3.08546e+01 7.45203e+01 -9.10740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54909e+04 -1.54254e+04 -1.26177e+05 3.13869e+04 -9.47901e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 1.61099e+02 1.88949e-04 DD step 7153499 load imb.: force 17.2% Step Time Lambda 7153500 143070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05187e+03 1.22917e+04 3.38859e+01 4.94501e+01 -9.17220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44833e+04 -1.52520e+04 -1.26030e+05 3.10970e+04 -9.49334e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 -8.32256e+00 1.92363e-04 DD step 7153999 load imb.: force 21.6% Step Time Lambda 7154000 143080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12029e+03 1.21654e+04 2.31293e+01 6.80941e+01 -9.12574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48540e+04 -1.52019e+04 -1.25936e+05 3.10590e+04 -9.48773e+04 Temperature Pressure (bar) Constr. rmsd 2.97095e+02 5.63066e+01 1.85776e-04 DD step 7154499 load imb.: force 22.5% Step Time Lambda 7154500 143090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08063e+03 1.22014e+04 3.92316e+01 7.42761e+01 -9.14634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44816e+04 -1.51295e+04 -1.25679e+05 3.07216e+04 -9.49574e+04 Temperature Pressure (bar) Constr. rmsd 2.93867e+02 -1.04469e+02 1.87068e-04 DD step 7154999 load imb.: force 20.8% Step Time Lambda 7155000 143100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99964e+03 1.22063e+04 3.14579e+01 7.10251e+01 -9.14836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44828e+04 -1.52206e+04 -1.25879e+05 3.14136e+04 -9.44650e+04 Temperature Pressure (bar) Constr. rmsd 3.00486e+02 7.05152e+01 1.93865e-04 DD step 7155499 load imb.: force 18.8% Step Time Lambda 7155500 143110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13296e+03 1.23827e+04 1.56819e+01 5.14484e+01 -9.17109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51043e+04 -1.52583e+04 -1.26491e+05 3.14214e+04 -9.50693e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 8.31500e+01 1.99490e-04 DD step 7155999 load imb.: force 18.3% Step Time Lambda 7156000 143120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08229e+03 1.22266e+04 1.71924e+01 5.88707e+01 -9.09351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48873e+04 -1.52365e+04 -1.25674e+05 3.13608e+04 -9.43131e+04 Temperature Pressure (bar) Constr. rmsd 2.99981e+02 -1.56778e+01 1.96160e-04 DD step 7156499 load imb.: force 19.1% Step Time Lambda 7156500 143130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31075e+03 1.23051e+04 2.17216e+01 5.55385e+01 -9.14169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47220e+04 -1.54089e+04 -1.25855e+05 3.14016e+04 -9.44531e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 1.13030e+01 2.00184e-04 DD step 7156999 load imb.: force 19.1% Step Time Lambda 7157000 143140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92551e+03 1.20982e+04 2.63423e+01 6.65188e+01 -9.11464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42000e+04 -1.52178e+04 -1.25448e+05 3.11100e+04 -9.43377e+04 Temperature Pressure (bar) Constr. rmsd 2.97582e+02 3.85761e+01 1.97540e-04 DD step 7157499 load imb.: force 18.8% Step Time Lambda 7157500 143150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08602e+03 1.24633e+04 2.36596e+01 6.33759e+01 -9.12118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50274e+04 -1.54368e+04 -1.26040e+05 3.16410e+04 -9.43986e+04 Temperature Pressure (bar) Constr. rmsd 3.02661e+02 4.51280e+00 2.00115e-04 DD step 7157999 load imb.: force 19.4% Step Time Lambda 7158000 143160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17991e+03 1.23829e+04 3.41689e+01 4.27377e+01 -9.14610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52788e+04 -1.52855e+04 -1.26386e+05 3.13432e+04 -9.50424e+04 Temperature Pressure (bar) Constr. rmsd 2.99813e+02 5.31787e+01 2.04714e-04 DD step 7158499 load imb.: force 23.7% Step Time Lambda 7158500 143170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08844e+03 1.23142e+04 3.96099e+01 8.75228e+01 -9.12213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53109e+04 -1.53066e+04 -1.26309e+05 3.08372e+04 -9.54719e+04 Temperature Pressure (bar) Constr. rmsd 2.94973e+02 -1.07958e+01 1.96717e-04 DD step 7158999 load imb.: force 21.9% Step Time Lambda 7159000 143180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04518e+03 1.23455e+04 3.66473e+01 7.42323e+01 -9.13995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48637e+04 -1.53165e+04 -1.26078e+05 3.12521e+04 -9.48260e+04 Temperature Pressure (bar) Constr. rmsd 2.98942e+02 4.15571e+00 2.05045e-04 DD step 7159499 load imb.: force 20.6% Step Time Lambda 7159500 143190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15460e+03 1.21805e+04 3.25686e+01 4.36493e+01 -9.12594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43457e+04 -1.52120e+04 -1.25406e+05 3.14941e+04 -9.39118e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 -3.16944e+01 2.05888e-04 DD step 7159999 load imb.: force 24.4% Step Time Lambda 7160000 143200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06208e+03 1.22402e+04 3.36294e+01 6.76823e+01 -9.10752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50909e+04 -1.53526e+04 -1.26115e+05 3.13496e+04 -9.47655e+04 Temperature Pressure (bar) Constr. rmsd 2.99875e+02 8.25898e+00 1.88865e-04 DD step 7160499 load imb.: force 20.6% Step Time Lambda 7160500 143210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25968e+03 1.20879e+04 1.59314e+01 4.19028e+01 -9.13241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46380e+04 -1.53366e+04 -1.25893e+05 3.12511e+04 -9.46421e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 5.36931e+00 1.92812e-04 DD step 7160999 load imb.: force 20.0% Step Time Lambda 7161000 143220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77897e+03 1.21200e+04 3.48795e+01 5.64591e+01 -9.10186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48704e+04 -1.51808e+04 -1.26079e+05 3.16737e+04 -9.44058e+04 Temperature Pressure (bar) Constr. rmsd 3.02974e+02 -5.72656e+00 1.90545e-04 DD step 7161499 load imb.: force 16.8% Step Time Lambda 7161500 143230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13832e+03 1.19964e+04 2.87775e+01 6.74173e+01 -9.08365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43030e+04 -1.52766e+04 -1.25185e+05 3.11276e+04 -9.40577e+04 Temperature Pressure (bar) Constr. rmsd 2.97751e+02 -3.77819e+00 1.87383e-04 DD step 7161999 load imb.: force 19.1% Step Time Lambda 7162000 143240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94803e+03 1.21592e+04 3.02153e+01 6.73096e+01 -9.08162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51272e+04 -1.52598e+04 -1.25998e+05 3.12811e+04 -9.47173e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 2.73429e+01 2.04124e-04 DD step 7162499 load imb.: force 19.7% Step Time Lambda 7162500 143250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22699e+03 1.21403e+04 2.90914e+01 8.84020e+01 -9.13203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51350e+04 -1.53893e+04 -1.26360e+05 3.08944e+04 -9.54654e+04 Temperature Pressure (bar) Constr. rmsd 2.95520e+02 2.88381e+01 1.93472e-04 DD step 7162999 load imb.: force 18.9% Step Time Lambda 7163000 143260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09384e+03 1.21849e+04 2.32595e+01 5.46092e+01 -9.12730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49369e+04 -1.53568e+04 -1.26210e+05 3.16982e+04 -9.45119e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 -7.49512e+01 2.08624e-04 DD step 7163499 load imb.: force 19.7% Step Time Lambda 7163500 143270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04299e+03 1.24592e+04 3.33130e+01 6.71070e+01 -9.01499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52826e+04 -1.52957e+04 -1.25126e+05 3.14626e+04 -9.36629e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 1.07276e+01 1.92605e-04 DD step 7163999 load imb.: force 19.6% Step Time Lambda 7164000 143280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05735e+03 1.21279e+04 2.72485e+01 4.44623e+01 -9.11394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47703e+04 -1.52580e+04 -1.25911e+05 3.13590e+04 -9.45517e+04 Temperature Pressure (bar) Constr. rmsd 2.99964e+02 -5.14147e+01 1.94984e-04 DD step 7164499 load imb.: force 18.1% Step Time Lambda 7164500 143290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04311e+03 1.21809e+04 4.18338e+01 7.87017e+01 -9.04769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48248e+04 -1.52482e+04 -1.25205e+05 3.13277e+04 -9.38776e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 -7.30923e+01 1.89138e-04 DD step 7164999 load imb.: force 20.7% Step Time Lambda 7165000 143300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94813e+03 1.26020e+04 1.75559e+01 7.49822e+01 -9.03544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55085e+04 -1.54425e+04 -1.25663e+05 3.13958e+04 -9.42669e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 2.74569e+01 2.02537e-04 DD step 7165499 load imb.: force 18.5% Step Time Lambda 7165500 143310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91524e+03 1.23183e+04 3.02982e+01 7.12422e+01 -9.12251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46526e+04 -1.52190e+04 -1.25762e+05 3.09666e+04 -9.47950e+04 Temperature Pressure (bar) Constr. rmsd 2.96211e+02 6.68497e+00 1.95179e-04 DD step 7165999 load imb.: force 18.8% Step Time Lambda 7166000 143320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97504e+03 1.23819e+04 2.89834e+01 7.46870e+01 -9.16323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43683e+04 -1.51875e+04 -1.25728e+05 3.16240e+04 -9.41035e+04 Temperature Pressure (bar) Constr. rmsd 3.02499e+02 -3.70836e+01 1.97699e-04 DD step 7166499 load imb.: force 19.0% Step Time Lambda 7166500 143330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01022e+03 1.20506e+04 2.71948e+01 7.45844e+01 -9.13448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44882e+04 -1.50797e+04 -1.25750e+05 3.09618e+04 -9.47883e+04 Temperature Pressure (bar) Constr. rmsd 2.96165e+02 4.57039e+01 1.93887e-04 DD step 7166999 load imb.: force 23.2% Step Time Lambda 7167000 143340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07319e+03 1.21300e+04 2.50334e+01 4.69031e+01 -9.13653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48764e+04 -1.51947e+04 -1.26161e+05 3.14416e+04 -9.47196e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 1.52873e+01 1.92600e-04 DD step 7167499 load imb.: force 18.3% Step Time Lambda 7167500 143350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27012e+03 1.23979e+04 2.94454e+01 7.96230e+01 -9.16388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49699e+04 -1.53396e+04 -1.26171e+05 3.09306e+04 -9.52408e+04 Temperature Pressure (bar) Constr. rmsd 2.95866e+02 5.25856e+01 1.88945e-04 DD step 7167999 load imb.: force 22.0% Step Time Lambda 7168000 143360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91852e+03 1.20030e+04 2.38317e+01 4.97844e+01 -9.11092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51245e+04 -1.52147e+04 -1.26453e+05 3.17985e+04 -9.46547e+04 Temperature Pressure (bar) Constr. rmsd 3.04168e+02 3.95892e+01 1.86346e-04 DD step 7168499 load imb.: force 18.3% Step Time Lambda 7168500 143370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07603e+03 1.23018e+04 3.79519e+01 7.50785e+01 -9.05827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50126e+04 -1.52068e+04 -1.25311e+05 3.13148e+04 -9.39964e+04 Temperature Pressure (bar) Constr. rmsd 2.99541e+02 -3.84282e+01 1.91506e-04 DD step 7168999 load imb.: force 19.9% Step Time Lambda 7169000 143380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17827e+03 1.23569e+04 4.51226e+01 7.54987e+01 -9.15151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51209e+04 -1.53155e+04 -1.26296e+05 3.18444e+04 -9.44512e+04 Temperature Pressure (bar) Constr. rmsd 3.04608e+02 8.80456e+01 2.01194e-04 DD step 7169499 load imb.: force 17.6% Step Time Lambda 7169500 143390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08616e+03 1.20621e+04 2.57292e+01 6.95033e+01 -9.10847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43036e+04 -1.51978e+04 -1.25343e+05 3.13758e+04 -9.39668e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 3.11664e+01 2.08353e-04 DD step 7169999 load imb.: force 20.3% Step Time Lambda 7170000 143400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25799e+03 1.23289e+04 2.89178e+01 6.49313e+01 -9.11102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48412e+04 -1.52763e+04 -1.25547e+05 3.16269e+04 -9.39200e+04 Temperature Pressure (bar) Constr. rmsd 3.02526e+02 5.04493e+01 2.01245e-04 DD step 7170499 load imb.: force 21.0% Step Time Lambda 7170500 143410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10555e+03 1.21234e+04 2.90355e+01 6.35196e+01 -9.10746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40674e+04 -1.52957e+04 -1.25116e+05 3.09333e+04 -9.41830e+04 Temperature Pressure (bar) Constr. rmsd 2.95892e+02 -1.56850e+02 1.90952e-04 DD step 7170999 load imb.: force 24.8% Step Time Lambda 7171000 143420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02440e+03 1.22943e+04 1.83606e+01 5.40157e+01 -9.10837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50858e+04 -1.52913e+04 -1.26070e+05 3.13765e+04 -9.46932e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 -8.30305e+00 2.02227e-04 DD step 7171499 load imb.: force 22.5% Step Time Lambda 7171500 143430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09285e+03 1.22000e+04 3.42615e+01 5.98267e+01 -9.11824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49930e+04 -1.53303e+04 -1.26119e+05 3.15209e+04 -9.45979e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 2.14902e+01 2.01079e-04 DD step 7171999 load imb.: force 18.9% Step Time Lambda 7172000 143440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93612e+03 1.20228e+04 3.40234e+01 7.40221e+01 -9.06742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50178e+04 -1.52863e+04 -1.25911e+05 3.18475e+04 -9.40638e+04 Temperature Pressure (bar) Constr. rmsd 3.04637e+02 9.70633e+00 1.99028e-04 DD step 7172499 load imb.: force 17.3% Step Time Lambda 7172500 143450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39700e+03 1.23120e+04 2.02253e+01 6.74912e+01 -9.13769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47548e+04 -1.54416e+04 -1.25777e+05 3.20043e+04 -9.37722e+04 Temperature Pressure (bar) Constr. rmsd 3.06137e+02 -5.44196e-01 1.96493e-04 DD step 7172999 load imb.: force 21.5% Step Time Lambda 7173000 143460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97024e+03 1.23948e+04 4.53919e+01 7.04618e+01 -9.20238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43986e+04 -1.53507e+04 -1.26292e+05 3.17375e+04 -9.45547e+04 Temperature Pressure (bar) Constr. rmsd 3.03585e+02 -9.54877e+01 2.06710e-04 DD step 7173499 load imb.: force 18.4% Step Time Lambda 7173500 143470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93984e+03 1.21436e+04 3.18048e+01 6.55868e+01 -9.18807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51305e+04 -1.52943e+04 -1.27125e+05 3.08922e+04 -9.62324e+04 Temperature Pressure (bar) Constr. rmsd 2.95499e+02 1.53807e+01 2.02041e-04 DD step 7173999 load imb.: force 20.0% Step Time Lambda 7174000 143480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94669e+03 1.22213e+04 3.92686e+01 6.18545e+01 -9.13695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44349e+04 -1.53336e+04 -1.25869e+05 3.08647e+04 -9.50042e+04 Temperature Pressure (bar) Constr. rmsd 2.95236e+02 -3.45610e+01 1.87584e-04 DD step 7174499 load imb.: force 17.5% Step Time Lambda 7174500 143490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07182e+03 1.22616e+04 2.44217e+01 7.19472e+01 -9.09644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51679e+04 -1.54002e+04 -1.26103e+05 3.16693e+04 -9.44334e+04 Temperature Pressure (bar) Constr. rmsd 3.02933e+02 1.11534e+02 2.04513e-04 DD step 7174999 load imb.: force 20.9% Step Time Lambda 7175000 143500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38123e+03 1.23780e+04 3.05929e+01 9.91601e+01 -9.14317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58395e+04 -1.55542e+04 -1.26936e+05 3.12811e+04 -9.56555e+04 Temperature Pressure (bar) Constr. rmsd 2.99218e+02 1.12038e+02 2.08123e-04 DD step 7175499 load imb.: force 21.2% Step Time Lambda 7175500 143510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09587e+03 1.22724e+04 2.25135e+01 6.73888e+01 -9.15309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51921e+04 -1.51852e+04 -1.26450e+05 3.18048e+04 -9.46453e+04 Temperature Pressure (bar) Constr. rmsd 3.04228e+02 7.61819e+01 2.02729e-04 DD step 7175999 load imb.: force 20.1% Step Time Lambda 7176000 143520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93321e+03 1.21562e+04 2.73153e+01 4.17339e+01 -9.12384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47579e+04 -1.51727e+04 -1.26011e+05 3.17212e+04 -9.42894e+04 Temperature Pressure (bar) Constr. rmsd 3.03428e+02 -8.03304e+00 1.96606e-04 DD step 7176499 load imb.: force 19.1% Step Time Lambda 7176500 143530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07962e+03 1.24487e+04 3.88008e+01 5.93626e+01 -9.15775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47904e+04 -1.53353e+04 -1.26077e+05 3.12470e+04 -9.48298e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 3.18268e+01 2.02330e-04 DD step 7176999 load imb.: force 18.8% Step Time Lambda 7177000 143540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99460e+03 1.23658e+04 3.39925e+01 6.80619e+01 -9.10675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54097e+04 -1.52646e+04 -1.26279e+05 3.12342e+04 -9.50452e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 1.10531e+02 1.93784e-04 DD step 7177499 load imb.: force 16.6% Step Time Lambda 7177500 143550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04401e+03 1.24357e+04 1.97752e+01 5.92532e+01 -9.11111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49717e+04 -1.52308e+04 -1.25755e+05 3.17114e+04 -9.40435e+04 Temperature Pressure (bar) Constr. rmsd 3.03335e+02 6.33247e+01 1.99326e-04 DD step 7177999 load imb.: force 19.6% Step Time Lambda 7178000 143560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83213e+03 1.21854e+04 2.30243e+01 7.39305e+01 -9.06925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48780e+04 -1.51138e+04 -1.25570e+05 3.09540e+04 -9.46158e+04 Temperature Pressure (bar) Constr. rmsd 2.96090e+02 4.17822e+01 2.10899e-04 DD step 7178499 load imb.: force 19.0% Step Time Lambda 7178500 143570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09724e+03 1.21655e+04 2.98526e+01 4.52518e+01 -9.15392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45827e+04 -1.51577e+04 -1.25942e+05 3.16429e+04 -9.42989e+04 Temperature Pressure (bar) Constr. rmsd 3.02680e+02 5.02080e+00 1.94384e-04 DD step 7178999 load imb.: force 21.3% Step Time Lambda 7179000 143580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05231e+03 1.23027e+04 2.88320e+01 6.60818e+01 -9.08702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51513e+04 -1.52565e+04 -1.25828e+05 3.12454e+04 -9.45828e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 1.90731e+01 2.02907e-04 DD step 7179499 load imb.: force 21.0% Step Time Lambda 7179500 143590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94741e+03 1.19691e+04 3.65410e+01 5.97365e+01 -9.18145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42658e+04 -1.49965e+04 -1.26064e+05 3.17687e+04 -9.42954e+04 Temperature Pressure (bar) Constr. rmsd 3.03883e+02 6.26048e+01 1.96188e-04 DD step 7179999 load imb.: force 19.9% Step Time Lambda 7180000 143600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05857e+03 1.22587e+04 3.91251e+01 5.88419e+01 -9.11143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42365e+04 -1.51423e+04 -1.25078e+05 3.17628e+04 -9.33151e+04 Temperature Pressure (bar) Constr. rmsd 3.03826e+02 2.04034e+01 1.95916e-04 DD step 7180499 load imb.: force 19.7% Step Time Lambda 7180500 143610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11477e+03 1.23983e+04 2.60591e+01 7.87868e+01 -9.09625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49561e+04 -1.52853e+04 -1.25586e+05 3.13699e+04 -9.42162e+04 Temperature Pressure (bar) Constr. rmsd 3.00068e+02 4.09386e+01 2.01928e-04 DD step 7180999 load imb.: force 18.2% Step Time Lambda 7181000 143620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10444e+03 1.22911e+04 3.02835e+01 5.99654e+01 -9.15648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47152e+04 -1.52958e+04 -1.26090e+05 3.14053e+04 -9.46847e+04 Temperature Pressure (bar) Constr. rmsd 3.00407e+02 -5.45119e+01 1.84830e-04 DD step 7181499 load imb.: force 23.7% Step Time Lambda 7181500 143630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14555e+03 1.23204e+04 2.61877e+01 5.56916e+01 -9.14780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43414e+04 -1.52363e+04 -1.25508e+05 3.13882e+04 -9.41199e+04 Temperature Pressure (bar) Constr. rmsd 3.00243e+02 -7.09586e+01 2.03866e-04 DD step 7181999 load imb.: force 20.9% Step Time Lambda 7182000 143640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13773e+03 1.25050e+04 2.62990e+01 6.39368e+01 -9.09644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55031e+04 -1.55215e+04 -1.26256e+05 3.15256e+04 -9.47305e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 -8.44894e+01 1.91996e-04 DD step 7182499 load imb.: force 17.4% Step Time Lambda 7182500 143650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05722e+03 1.23068e+04 2.44931e+01 7.78711e+01 -9.11650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44315e+04 -1.52847e+04 -1.25415e+05 3.13293e+04 -9.40855e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 -5.18827e+01 1.99519e-04 DD step 7182999 load imb.: force 17.8% Step Time Lambda 7183000 143660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14358e+03 1.22135e+04 2.98012e+01 5.12751e+01 -9.18265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41585e+04 -1.51072e+04 -1.25654e+05 3.15566e+04 -9.40975e+04 Temperature Pressure (bar) Constr. rmsd 3.01854e+02 -1.40378e+02 1.86511e-04 DD step 7183499 load imb.: force 19.2% Step Time Lambda 7183500 143670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13401e+03 1.21552e+04 1.80148e+01 6.11827e+01 -9.16225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43927e+04 -1.52778e+04 -1.25925e+05 3.13491e+04 -9.45755e+04 Temperature Pressure (bar) Constr. rmsd 2.99870e+02 -1.58713e+01 2.00136e-04 DD step 7183999 load imb.: force 22.0% Step Time Lambda 7184000 143680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96788e+03 1.25204e+04 2.08416e+01 4.16796e+01 -9.09275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58799e+04 -1.55112e+04 -1.26768e+05 3.14906e+04 -9.52773e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 -1.07167e+01 1.88928e-04 DD step 7184499 load imb.: force 24.7% Step Time Lambda 7184500 143690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28662e+03 1.21403e+04 2.50652e+01 7.03302e+01 -9.19509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46475e+04 -1.53211e+04 -1.26397e+05 3.16689e+04 -9.47284e+04 Temperature Pressure (bar) Constr. rmsd 3.02928e+02 -5.97394e+00 1.95463e-04 DD step 7184999 load imb.: force 26.3% Step Time Lambda 7185000 143700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97047e+03 1.22733e+04 3.34626e+01 6.28549e+01 -9.14389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44548e+04 -1.52978e+04 -1.25851e+05 3.19305e+04 -9.39210e+04 Temperature Pressure (bar) Constr. rmsd 3.05430e+02 -4.61787e+01 2.00454e-04 DD step 7185499 load imb.: force 23.8% Step Time Lambda 7185500 143710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19862e+03 1.23616e+04 4.03988e+01 5.39091e+01 -9.18387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42769e+04 -1.54180e+04 -1.25879e+05 3.13951e+04 -9.44839e+04 Temperature Pressure (bar) Constr. rmsd 3.00309e+02 5.93662e+00 2.02684e-04 DD step 7185999 load imb.: force 19.0% Step Time Lambda 7186000 143720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11719e+03 1.21731e+04 3.57033e+01 6.38900e+01 -9.09696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47827e+04 -1.53280e+04 -1.25690e+05 3.10339e+04 -9.46566e+04 Temperature Pressure (bar) Constr. rmsd 2.96855e+02 7.30165e+01 1.98777e-04 DD step 7186499 load imb.: force 20.7% Step Time Lambda 7186500 143730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02905e+03 1.21753e+04 2.24076e+01 6.10200e+01 -9.09864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45195e+04 -1.52910e+04 -1.25509e+05 3.12192e+04 -9.42899e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 3.48693e+01 1.92489e-04 DD step 7186999 load imb.: force 19.5% Step Time Lambda 7187000 143740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24555e+03 1.22265e+04 2.46461e+01 6.16678e+01 -9.14174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49831e+04 -1.53759e+04 -1.26218e+05 3.09228e+04 -9.52951e+04 Temperature Pressure (bar) Constr. rmsd 2.95792e+02 6.18274e+01 1.84535e-04 DD step 7187499 load imb.: force 18.7% Step Time Lambda 7187500 143750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97973e+03 1.22411e+04 3.15564e+01 7.18722e+01 -9.07467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50564e+04 -1.52959e+04 -1.25775e+05 3.09192e+04 -9.48555e+04 Temperature Pressure (bar) Constr. rmsd 2.95758e+02 3.82032e+01 1.97765e-04 DD step 7187999 load imb.: force 20.3% Step Time Lambda 7188000 143760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04110e+03 1.21527e+04 3.99973e+01 9.47765e+01 -9.08745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50392e+04 -1.52171e+04 -1.25802e+05 3.15038e+04 -9.42984e+04 Temperature Pressure (bar) Constr. rmsd 3.01349e+02 -1.37112e+01 1.93382e-04 DD step 7188499 load imb.: force 20.9% Step Time Lambda 7188500 143770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13949e+03 1.22824e+04 3.55515e+01 8.70768e+01 -9.12803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46697e+04 -1.53251e+04 -1.25731e+05 3.11625e+04 -9.45681e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 4.18842e+01 1.90435e-04 DD step 7188999 load imb.: force 19.6% Step Time Lambda 7189000 143780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08256e+03 1.22279e+04 2.81924e+01 3.33298e+01 -9.10177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47170e+04 -1.52671e+04 -1.25630e+05 3.16545e+04 -9.39753e+04 Temperature Pressure (bar) Constr. rmsd 3.02791e+02 2.42380e+01 1.99802e-04 DD step 7189499 load imb.: force 20.2% Step Time Lambda 7189500 143790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04457e+03 1.22970e+04 3.17895e+01 5.35453e+01 -9.12635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47787e+04 -1.52686e+04 -1.25884e+05 3.11317e+04 -9.47523e+04 Temperature Pressure (bar) Constr. rmsd 2.97790e+02 -3.12002e+01 2.09096e-04 DD step 7189999 load imb.: force 18.3% Step Time Lambda 7190000 143800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90660e+03 1.22387e+04 3.40010e+01 5.11382e+01 -9.14928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43367e+04 -1.52376e+04 -1.25837e+05 3.15475e+04 -9.42891e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 8.90982e+00 1.97940e-04 DD step 7190499 load imb.: force 20.7% Step Time Lambda 7190500 143810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04607e+03 1.23557e+04 4.33859e+01 7.55300e+01 -9.12715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49647e+04 -1.53811e+04 -1.26097e+05 3.11464e+04 -9.49501e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 5.10720e+01 1.98907e-04 DD step 7190999 load imb.: force 24.0% Step Time Lambda 7191000 143820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98868e+03 1.22298e+04 2.99525e+01 4.51077e+01 -9.09612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47334e+04 -1.52364e+04 -1.25638e+05 3.14871e+04 -9.41504e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 4.13560e+01 1.96282e-04 DD step 7191499 load imb.: force 18.6% Step Time Lambda 7191500 143830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00515e+03 1.20773e+04 3.40572e+01 4.53549e+01 -9.15753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44121e+04 -1.52879e+04 -1.26113e+05 3.12647e+04 -9.48488e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 -7.34806e+01 2.03483e-04 DD step 7191999 load imb.: force 21.9% Step Time Lambda 7192000 143840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16260e+03 1.23157e+04 1.57898e+01 6.50050e+01 -9.17156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46027e+04 -1.51969e+04 -1.25956e+05 3.12890e+04 -9.46670e+04 Temperature Pressure (bar) Constr. rmsd 2.99295e+02 -1.85437e+01 1.96034e-04 DD step 7192499 load imb.: force 21.7% Step Time Lambda 7192500 143850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23019e+03 1.20566e+04 2.54594e+01 6.75640e+01 -9.13572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45131e+04 -1.52008e+04 -1.25691e+05 3.08521e+04 -9.48392e+04 Temperature Pressure (bar) Constr. rmsd 2.95116e+02 -5.02655e+01 1.91508e-04 DD step 7192999 load imb.: force 19.8% Step Time Lambda 7193000 143860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98060e+03 1.21610e+04 2.42361e+01 6.43442e+01 -9.11953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47896e+04 -1.53491e+04 -1.26104e+05 3.08500e+04 -9.52539e+04 Temperature Pressure (bar) Constr. rmsd 2.95095e+02 -3.70296e+01 1.89010e-04 DD step 7193499 load imb.: force 23.4% Step Time Lambda 7193500 143870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00948e+03 1.21385e+04 2.75529e+01 6.19940e+01 -9.15540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42783e+04 -1.52133e+04 -1.25808e+05 3.09831e+04 -9.48250e+04 Temperature Pressure (bar) Constr. rmsd 2.96368e+02 -1.70025e+01 1.74480e-04 DD step 7193999 load imb.: force 20.4% Step Time Lambda 7194000 143880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94842e+03 1.22206e+04 4.23183e+01 5.09054e+01 -9.09282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45804e+04 -1.52384e+04 -1.25485e+05 3.14308e+04 -9.40541e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 -1.26727e+01 1.91705e-04 DD step 7194499 load imb.: force 21.4% Step Time Lambda 7194500 143890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88934e+03 1.23919e+04 3.89171e+01 7.00415e+01 -9.06165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51338e+04 -1.52818e+04 -1.25642e+05 3.16039e+04 -9.40379e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 2.01930e+01 1.81550e-04 DD step 7194999 load imb.: force 23.3% Step Time Lambda 7195000 143900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08869e+03 1.23260e+04 3.62184e+01 6.30483e+01 -9.05451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49517e+04 -1.53172e+04 -1.25300e+05 3.16015e+04 -9.36985e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 1.91567e+00 2.02580e-04 DD step 7195499 load imb.: force 20.8% Step Time Lambda 7195500 143910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27324e+03 1.21442e+04 4.44524e+01 5.67096e+01 -9.15310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49559e+04 -1.53316e+04 -1.26300e+05 3.11755e+04 -9.51244e+04 Temperature Pressure (bar) Constr. rmsd 2.98209e+02 1.22117e+02 2.09810e-04 DD step 7195999 load imb.: force 19.5% Step Time Lambda 7196000 143920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02011e+03 1.23538e+04 4.06452e+01 3.87099e+01 -9.11539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50659e+04 -1.52414e+04 -1.26008e+05 3.09349e+04 -9.50730e+04 Temperature Pressure (bar) Constr. rmsd 2.95907e+02 1.82045e+01 1.94621e-04 DD step 7196499 load imb.: force 19.0% Step Time Lambda 7196500 143930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06178e+03 1.21525e+04 2.91762e+01 8.03897e+01 -9.11638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47756e+04 -1.52051e+04 -1.25821e+05 3.20763e+04 -9.37445e+04 Temperature Pressure (bar) Constr. rmsd 3.06826e+02 -5.30185e+01 2.01102e-04 DD step 7196999 load imb.: force 19.1% Step Time Lambda 7197000 143940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08715e+03 1.22456e+04 2.87177e+01 5.59326e+01 -9.11589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41191e+04 -1.51823e+04 -1.25043e+05 3.12555e+04 -9.37874e+04 Temperature Pressure (bar) Constr. rmsd 2.98974e+02 -8.91322e+01 1.93486e-04 DD step 7197499 load imb.: force 18.6% Step Time Lambda 7197500 143950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04238e+03 1.19939e+04 2.12119e+01 5.25800e+01 -9.12184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45414e+04 -1.50711e+04 -1.25721e+05 3.11633e+04 -9.45576e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 2.31012e+01 1.98356e-04 DD step 7197999 load imb.: force 20.0% Step Time Lambda 7198000 143960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09577e+03 1.24598e+04 2.91548e+01 6.70218e+01 -9.13228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51905e+04 -1.51392e+04 -1.26001e+05 3.05038e+04 -9.54969e+04 Temperature Pressure (bar) Constr. rmsd 2.91784e+02 -6.94916e+01 1.95143e-04 DD step 7198499 load imb.: force 27.0% Step Time Lambda 7198500 143970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01281e+03 1.21833e+04 4.22718e+01 7.00211e+01 -9.13939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46293e+04 -1.51476e+04 -1.25862e+05 3.09889e+04 -9.48735e+04 Temperature Pressure (bar) Constr. rmsd 2.96424e+02 -1.18131e+01 1.97662e-04 DD step 7198999 load imb.: force 24.1% Step Time Lambda 7199000 143980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08952e+03 1.20294e+04 3.44202e+01 6.98079e+01 -9.11153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47602e+04 -1.51957e+04 -1.25848e+05 3.08711e+04 -9.49769e+04 Temperature Pressure (bar) Constr. rmsd 2.95297e+02 3.87214e+01 1.87539e-04 DD step 7199499 load imb.: force 16.6% Step Time Lambda 7199500 143990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16140e+03 1.20919e+04 3.05381e+01 6.95917e+01 -9.16048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45358e+04 -1.51710e+04 -1.25958e+05 3.15822e+04 -9.43760e+04 Temperature Pressure (bar) Constr. rmsd 3.02099e+02 -9.30736e+01 1.98242e-04 DD step 7199999 load imb.: force 19.0% Step Time Lambda 7200000 144000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25149e+03 1.21274e+04 2.62639e+01 4.66841e+01 -9.15895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47435e+04 -1.53297e+04 -1.26211e+05 3.14015e+04 -9.48093e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 4.94410e+01 1.97209e-04 DD step 7200499 load imb.: force 20.1% Step Time Lambda 7200500 144010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00597e+03 1.21644e+04 3.28822e+01 6.96502e+01 -9.11611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41833e+04 -1.51073e+04 -1.25179e+05 3.11629e+04 -9.40159e+04 Temperature Pressure (bar) Constr. rmsd 2.98088e+02 -6.40184e+01 1.86018e-04 DD step 7200999 load imb.: force 21.5% Step Time Lambda 7201000 144020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26310e+03 1.21277e+04 4.33835e+01 5.42985e+01 -9.14092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49398e+04 -1.52103e+04 -1.26071e+05 3.13118e+04 -9.47591e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 -5.09834e+01 1.98100e-04 DD step 7201499 load imb.: force 19.0% Step Time Lambda 7201500 144030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13073e+03 1.22317e+04 3.50851e+01 4.09114e+01 -9.10864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50981e+04 -1.53821e+04 -1.26128e+05 3.22032e+04 -9.39249e+04 Temperature Pressure (bar) Constr. rmsd 3.08040e+02 -6.79672e+00 1.96985e-04 DD step 7201999 load imb.: force 18.2% Step Time Lambda 7202000 144040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11616e+03 1.24360e+04 3.29492e+01 4.54333e+01 -9.12328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53340e+04 -1.53011e+04 -1.26237e+05 3.15613e+04 -9.46760e+04 Temperature Pressure (bar) Constr. rmsd 3.01899e+02 -2.64619e+01 2.04272e-04 DD step 7202499 load imb.: force 19.8% Step Time Lambda 7202500 144050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14686e+03 1.24125e+04 2.24102e+01 7.23536e+01 -9.15434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52306e+04 -1.52938e+04 -1.26414e+05 3.09767e+04 -9.54370e+04 Temperature Pressure (bar) Constr. rmsd 2.96307e+02 -4.21988e+01 1.98699e-04 DD step 7202999 load imb.: force 20.3% Step Time Lambda 7203000 144060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25412e+03 1.22347e+04 3.46189e+01 5.71044e+01 -9.16939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44626e+04 -1.53588e+04 -1.25935e+05 3.12473e+04 -9.46874e+04 Temperature Pressure (bar) Constr. rmsd 2.98896e+02 -7.10470e+01 1.97651e-04 DD step 7203499 load imb.: force 22.8% Step Time Lambda 7203500 144070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19738e+03 1.21617e+04 1.75496e+01 5.58936e+01 -9.15250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49302e+04 -1.53150e+04 -1.26338e+05 3.12982e+04 -9.50395e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 -1.15197e+02 1.92675e-04 DD step 7203999 load imb.: force 24.6% Step Time Lambda 7204000 144080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09538e+03 1.22827e+04 3.17297e+01 6.72496e+01 -9.15204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48198e+04 -1.53865e+04 -1.26250e+05 3.12135e+04 -9.50361e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 5.14852e+00 1.90991e-04 DD step 7204499 load imb.: force 22.2% Step Time Lambda 7204500 144090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02655e+03 1.21966e+04 3.22417e+01 6.93657e+01 -9.14494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47339e+04 -1.52746e+04 -1.26133e+05 3.15662e+04 -9.45670e+04 Temperature Pressure (bar) Constr. rmsd 3.01946e+02 -7.41381e+01 1.95373e-04 DD step 7204999 load imb.: force 18.3% Step Time Lambda 7205000 144100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17382e+03 1.22301e+04 1.79328e+01 6.36429e+01 -9.11041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51181e+04 -1.51254e+04 -1.25862e+05 3.13442e+04 -9.45180e+04 Temperature Pressure (bar) Constr. rmsd 2.99822e+02 4.98850e+01 2.03240e-04 DD step 7205499 load imb.: force 25.0% Step Time Lambda 7205500 144110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00903e+03 1.22652e+04 3.16744e+01 4.85392e+01 -9.11878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52890e+04 -1.52137e+04 -1.26336e+05 3.19066e+04 -9.44295e+04 Temperature Pressure (bar) Constr. rmsd 3.05202e+02 -2.91566e+01 1.98006e-04 DD step 7205999 load imb.: force 22.1% Step Time Lambda 7206000 144120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14617e+03 1.22262e+04 1.98270e+01 6.69973e+01 -9.11619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52612e+04 -1.54220e+04 -1.26386e+05 3.13183e+04 -9.50675e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 1.07299e+01 2.05088e-04 DD step 7206499 load imb.: force 19.2% Step Time Lambda 7206500 144130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10236e+03 1.21106e+04 3.63296e+01 4.51569e+01 -9.15049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48798e+04 -1.53012e+04 -1.26391e+05 3.16677e+04 -9.47236e+04 Temperature Pressure (bar) Constr. rmsd 3.02917e+02 -2.44914e+01 1.97102e-04 Writing checkpoint, step 7206715 at Thu Nov 27 19:32:35 2014 DD step 7206999 load imb.: force 22.4% Step Time Lambda 7207000 144140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88596e+03 1.23729e+04 1.70896e+01 6.17629e+01 -9.08090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57158e+04 -1.54411e+04 -1.26628e+05 3.12290e+04 -9.53992e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 -9.76491e+00 1.88210e-04 DD step 7207499 load imb.: force 21.5% Step Time Lambda 7207500 144150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18835e+03 1.23415e+04 3.23092e+01 8.16231e+01 -9.10647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46451e+04 -1.53902e+04 -1.25456e+05 3.14536e+04 -9.40027e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 -8.22181e+01 2.05055e-04 DD step 7207999 load imb.: force 22.8% Step Time Lambda 7208000 144160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09276e+03 1.21993e+04 2.32479e+01 6.75074e+01 -9.12260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52554e+04 -1.51528e+04 -1.26251e+05 3.14178e+04 -9.48336e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 4.22935e+01 1.77365e-04 DD step 7208499 load imb.: force 22.2% Step Time Lambda 7208500 144170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98397e+03 1.21730e+04 3.32334e+01 5.91312e+01 -9.15172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42539e+04 -1.53072e+04 -1.25829e+05 3.15314e+04 -9.42975e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 -1.48094e+02 1.90366e-04 DD step 7208999 load imb.: force 18.9% Step Time Lambda 7209000 144180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00959e+03 1.21745e+04 2.52622e+01 5.07153e+01 -9.14982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50317e+04 -1.51367e+04 -1.26407e+05 3.17693e+04 -9.46373e+04 Temperature Pressure (bar) Constr. rmsd 3.03889e+02 -4.94800e+01 2.05909e-04 DD step 7209499 load imb.: force 19.8% Step Time Lambda 7209500 144190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21109e+03 1.20510e+04 3.64673e+01 6.08762e+01 -9.16152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52547e+04 -1.52449e+04 -1.26755e+05 3.13769e+04 -9.53785e+04 Temperature Pressure (bar) Constr. rmsd 3.00135e+02 -4.90869e+01 2.10549e-04 DD step 7209999 load imb.: force 19.4% Step Time Lambda 7210000 144200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14132e+03 1.22932e+04 3.45738e+01 6.35046e+01 -9.16675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49825e+04 -1.53199e+04 -1.26437e+05 3.19158e+04 -9.45215e+04 Temperature Pressure (bar) Constr. rmsd 3.05291e+02 -4.71252e+01 2.07217e-04 DD step 7210499 load imb.: force 22.3% Step Time Lambda 7210500 144210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15177e+03 1.24431e+04 3.31343e+01 5.96218e+01 -9.18629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49540e+04 -1.53519e+04 -1.26481e+05 3.13411e+04 -9.51401e+04 Temperature Pressure (bar) Constr. rmsd 2.99793e+02 2.12914e+01 1.94332e-04 DD step 7210999 load imb.: force 17.0% Step Time Lambda 7211000 144220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31292e+03 1.22820e+04 2.55355e+01 4.27652e+01 -9.15119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44893e+04 -1.52773e+04 -1.25615e+05 3.13986e+04 -9.42167e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 1.45981e+01 1.94065e-04 DD step 7211499 load imb.: force 17.8% Step Time Lambda 7211500 144230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25924e+03 1.25214e+04 3.92508e+01 6.63042e+01 -9.13155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52799e+04 -1.54001e+04 -1.26109e+05 3.17266e+04 -9.43827e+04 Temperature Pressure (bar) Constr. rmsd 3.03481e+02 4.86282e+00 2.06021e-04 DD step 7211999 load imb.: force 20.7% Step Time Lambda 7212000 144240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06482e+03 1.22694e+04 4.56409e+01 6.35651e+01 -9.14813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49737e+04 -1.53336e+04 -1.26345e+05 3.14673e+04 -9.48778e+04 Temperature Pressure (bar) Constr. rmsd 3.01000e+02 1.01125e+02 1.97553e-04 DD step 7212499 load imb.: force 18.6% Step Time Lambda 7212500 144250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06750e+03 1.21285e+04 1.89021e+01 7.36095e+01 -9.14504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50184e+04 -1.53316e+04 -1.26512e+05 3.11751e+04 -9.53369e+04 Temperature Pressure (bar) Constr. rmsd 2.98205e+02 8.98749e+01 1.88558e-04 DD step 7212999 load imb.: force 19.9% Step Time Lambda 7213000 144260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34359e+03 1.20675e+04 3.07789e+01 4.77033e+01 -9.17939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42967e+04 -1.51860e+04 -1.25787e+05 3.13862e+04 -9.44008e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 6.96556e+01 1.92614e-04 DD step 7213499 load imb.: force 20.2% Step Time Lambda 7213500 144270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07333e+03 1.22693e+04 2.25568e+01 4.21010e+01 -9.08961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53000e+04 -1.53981e+04 -1.26187e+05 3.18329e+04 -9.43540e+04 Temperature Pressure (bar) Constr. rmsd 3.04497e+02 2.61870e+01 2.09234e-04 DD step 7213999 load imb.: force 17.7% Step Time Lambda 7214000 144280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01170e+03 1.23506e+04 2.23567e+01 5.96808e+01 -9.11740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49148e+04 -1.53734e+04 -1.26018e+05 3.13868e+04 -9.46311e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 -6.93903e+01 1.82787e-04 DD step 7214499 load imb.: force 19.4% Step Time Lambda 7214500 144290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15056e+03 1.24715e+04 3.14528e+01 6.38903e+01 -9.14464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57066e+04 -1.54152e+04 -1.26851e+05 3.11307e+04 -9.57201e+04 Temperature Pressure (bar) Constr. rmsd 2.97781e+02 2.36728e+01 1.91212e-04 DD step 7214999 load imb.: force 18.4% Step Time Lambda 7215000 144300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02967e+03 1.20871e+04 2.19581e+01 6.66023e+01 -9.07246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52369e+04 -1.52671e+04 -1.26023e+05 3.15420e+04 -9.44812e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 2.93785e+01 1.98823e-04 DD step 7215499 load imb.: force 24.5% Step Time Lambda 7215500 144310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12501e+03 1.23806e+04 1.47051e+01 5.84292e+01 -9.05339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49222e+04 -1.52651e+04 -1.25142e+05 3.14896e+04 -9.36528e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 -4.34638e+01 1.97407e-04 DD step 7215999 load imb.: force 21.0% Step Time Lambda 7216000 144320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22193e+03 1.22938e+04 5.66845e+01 6.35650e+01 -9.18689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45515e+04 -1.52919e+04 -1.26076e+05 3.12937e+04 -9.47826e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 -5.18547e+01 2.05573e-04 DD step 7216499 load imb.: force 20.4% Step Time Lambda 7216500 144330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08196e+03 1.23038e+04 2.86668e+01 7.35595e+01 -9.12745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46104e+04 -1.50751e+04 -1.25472e+05 3.15506e+04 -9.39215e+04 Temperature Pressure (bar) Constr. rmsd 3.01797e+02 -8.89184e+01 1.89968e-04 DD step 7216999 load imb.: force 17.3% Step Time Lambda 7217000 144340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99094e+03 1.21600e+04 2.05035e+01 5.93841e+01 -9.09534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47549e+04 -1.52521e+04 -1.25730e+05 3.07046e+04 -9.50250e+04 Temperature Pressure (bar) Constr. rmsd 2.93704e+02 -3.68218e+01 1.81212e-04 DD step 7217499 load imb.: force 18.6% Step Time Lambda 7217500 144350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20589e+03 1.21673e+04 3.04446e+01 5.48568e+01 -9.17577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45499e+04 -1.52627e+04 -1.26112e+05 3.14475e+04 -9.46643e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 -4.78055e+01 1.89373e-04 DD step 7217999 load imb.: force 21.4% Step Time Lambda 7218000 144360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20203e+03 1.22732e+04 4.04152e+01 6.72876e+01 -9.13792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54250e+04 -1.53047e+04 -1.26526e+05 3.12455e+04 -9.52805e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 1.43706e+02 2.04981e-04 DD step 7218499 load imb.: force 21.3% Step Time Lambda 7218500 144370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98711e+03 1.23220e+04 2.87587e+01 5.80296e+01 -9.13745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52345e+04 -1.53111e+04 -1.26524e+05 3.14292e+04 -9.50950e+04 Temperature Pressure (bar) Constr. rmsd 3.00636e+02 -1.78762e+01 1.97774e-04 DD step 7218999 load imb.: force 22.0% Step Time Lambda 7219000 144380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13652e+03 1.23627e+04 2.34308e+01 6.23958e+01 -9.12175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50602e+04 -1.53678e+04 -1.26061e+05 3.11587e+04 -9.49019e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 -5.54669e+01 1.97618e-04 DD step 7219499 load imb.: force 17.1% Step Time Lambda 7219500 144390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20239e+03 1.22867e+04 2.40954e+01 6.45912e+01 -9.12979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47192e+04 -1.52673e+04 -1.25707e+05 3.10883e+04 -9.46182e+04 Temperature Pressure (bar) Constr. rmsd 2.97375e+02 -1.94422e+01 1.95489e-04 DD step 7219999 load imb.: force 16.8% Step Time Lambda 7220000 144400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06625e+03 1.21413e+04 4.00215e+01 5.66676e+01 -9.09556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49467e+04 -1.51710e+04 -1.25769e+05 3.06859e+04 -9.50831e+04 Temperature Pressure (bar) Constr. rmsd 2.93526e+02 3.11772e+01 2.00889e-04 DD step 7220499 load imb.: force 17.9% Step Time Lambda 7220500 144410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00112e+03 1.20664e+04 3.17381e+01 4.83424e+01 -9.14027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49905e+04 -1.53769e+04 -1.26622e+05 3.12164e+04 -9.54061e+04 Temperature Pressure (bar) Constr. rmsd 2.98600e+02 -3.86513e+01 1.93704e-04 DD step 7220999 load imb.: force 19.5% Step Time Lambda 7221000 144420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27259e+03 1.21954e+04 3.52481e+01 6.75388e+01 -9.19001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48386e+04 -1.52166e+04 -1.26385e+05 3.11609e+04 -9.52237e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 -2.58365e+01 1.98286e-04 DD step 7221499 load imb.: force 21.9% Step Time Lambda 7221500 144430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11896e+03 1.22310e+04 2.84908e+01 6.67072e+01 -9.13355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50922e+04 -1.54042e+04 -1.26387e+05 3.10510e+04 -9.53358e+04 Temperature Pressure (bar) Constr. rmsd 2.97018e+02 -8.41550e+01 1.91557e-04 DD step 7221999 load imb.: force 20.1% Step Time Lambda 7222000 144440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94377e+03 1.23189e+04 2.12355e+01 5.19891e+01 -9.15176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50134e+04 -1.52412e+04 -1.26436e+05 3.13313e+04 -9.51050e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 -3.33609e+01 1.87515e-04 DD step 7222499 load imb.: force 18.4% Step Time Lambda 7222500 144450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03817e+03 1.21826e+04 2.97436e+01 5.15217e+01 -9.15298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49609e+04 -1.52289e+04 -1.26418e+05 3.12727e+04 -9.51448e+04 Temperature Pressure (bar) Constr. rmsd 2.99139e+02 -2.37489e+01 2.06978e-04 DD step 7222999 load imb.: force 19.3% Step Time Lambda 7223000 144460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18063e+03 1.23617e+04 3.32711e+01 5.19426e+01 -9.12436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52996e+04 -1.55222e+04 -1.26438e+05 3.11827e+04 -9.52552e+04 Temperature Pressure (bar) Constr. rmsd 2.98278e+02 -1.23619e+02 1.98376e-04 DD step 7223499 load imb.: force 23.9% Step Time Lambda 7223500 144470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95734e+03 1.23876e+04 1.89400e+01 5.12490e+01 -9.03514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53724e+04 -1.53284e+04 -1.25637e+05 3.08894e+04 -9.47477e+04 Temperature Pressure (bar) Constr. rmsd 2.95472e+02 -3.40734e+01 1.89548e-04 DD step 7223999 load imb.: force 19.9% Step Time Lambda 7224000 144480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15512e+03 1.23184e+04 2.48132e+01 5.90124e+01 -9.14576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48788e+04 -1.54537e+04 -1.26233e+05 3.18402e+04 -9.43926e+04 Temperature Pressure (bar) Constr. rmsd 3.04567e+02 -6.29502e+01 2.05923e-04 DD step 7224499 load imb.: force 18.5% Step Time Lambda 7224500 144490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09208e+03 1.19582e+04 4.61656e+01 9.03714e+01 -9.16133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39483e+04 -1.52485e+04 -1.25623e+05 3.13165e+04 -9.43069e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 -5.61607e+01 1.91304e-04 DD step 7224999 load imb.: force 19.2% Step Time Lambda 7225000 144500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06969e+03 1.23679e+04 4.53581e+01 8.11326e+01 -9.11325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52386e+04 -1.53538e+04 -1.26161e+05 3.12128e+04 -9.49480e+04 Temperature Pressure (bar) Constr. rmsd 2.98566e+02 -6.88737e+01 1.83171e-04 DD step 7225499 load imb.: force 25.8% Step Time Lambda 7225500 144510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99321e+03 1.22777e+04 3.26604e+01 6.37695e+01 -9.12716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47206e+04 -1.52865e+04 -1.25911e+05 3.13442e+04 -9.45672e+04 Temperature Pressure (bar) Constr. rmsd 2.99823e+02 2.85805e+01 2.01820e-04 DD step 7225999 load imb.: force 19.3% Step Time Lambda 7226000 144520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10853e+03 1.20601e+04 1.99946e+01 8.72486e+01 -9.08580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45690e+04 -1.51693e+04 -1.25320e+05 3.14239e+04 -9.38965e+04 Temperature Pressure (bar) Constr. rmsd 3.00585e+02 3.14266e+01 2.04772e-04 DD step 7226499 load imb.: force 22.2% Step Time Lambda 7226500 144530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05066e+03 1.21449e+04 2.81765e+01 5.28979e+01 -9.06717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45240e+04 -1.52532e+04 -1.25172e+05 3.10055e+04 -9.41668e+04 Temperature Pressure (bar) Constr. rmsd 2.96583e+02 2.64128e+01 1.91674e-04 DD step 7226999 load imb.: force 17.1% Step Time Lambda 7227000 144540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01194e+03 1.20799e+04 3.33864e+01 5.85730e+01 -9.18387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50482e+04 -1.52945e+04 -1.26998e+05 3.13228e+04 -9.56749e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 -1.29722e+01 1.90137e-04 DD step 7227499 load imb.: force 18.9% Step Time Lambda 7227500 144550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02228e+03 1.22923e+04 3.26704e+01 5.45452e+01 -9.13364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50187e+04 -1.53692e+04 -1.26323e+05 3.12147e+04 -9.51079e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 2.78769e+01 1.96667e-04 DD step 7227999 load imb.: force 21.3% Step Time Lambda 7228000 144560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85352e+03 1.25151e+04 3.06111e+01 5.20079e+01 -9.11510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52075e+04 -1.52741e+04 -1.26181e+05 3.09070e+04 -9.52743e+04 Temperature Pressure (bar) Constr. rmsd 2.95641e+02 -1.13775e+01 1.95818e-04 DD step 7228499 load imb.: force 19.5% Step Time Lambda 7228500 144570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06437e+03 1.22309e+04 3.38083e+01 7.49163e+01 -9.13505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45839e+04 -1.52065e+04 -1.25737e+05 3.18178e+04 -9.39191e+04 Temperature Pressure (bar) Constr. rmsd 3.04352e+02 -2.52309e+01 1.96683e-04 DD step 7228999 load imb.: force 22.0% Step Time Lambda 7229000 144580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91238e+03 1.21510e+04 4.73265e+01 7.42700e+01 -9.14034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48341e+04 -1.52035e+04 -1.26256e+05 3.11586e+04 -9.50974e+04 Temperature Pressure (bar) Constr. rmsd 2.98047e+02 3.62703e+01 1.86159e-04 DD step 7229499 load imb.: force 19.7% Step Time Lambda 7229500 144590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12539e+03 1.24909e+04 4.42848e+01 5.77917e+01 -9.16572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52778e+04 -1.55090e+04 -1.26726e+05 3.07014e+04 -9.60242e+04 Temperature Pressure (bar) Constr. rmsd 2.93674e+02 -1.18335e+02 1.85110e-04 DD step 7229999 load imb.: force 22.1% Step Time Lambda 7230000 144600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14386e+03 1.22514e+04 5.49515e+01 5.02942e+01 -9.22955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49581e+04 -1.52121e+04 -1.26965e+05 3.11020e+04 -9.58631e+04 Temperature Pressure (bar) Constr. rmsd 2.97506e+02 -8.69049e+01 1.92441e-04 DD step 7230499 load imb.: force 20.2% Step Time Lambda 7230500 144610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33372e+03 1.23088e+04 5.09741e+01 7.44946e+01 -9.17390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49339e+04 -1.54740e+04 -1.26379e+05 3.12926e+04 -9.50863e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 -5.95157e+01 1.98003e-04 DD step 7230999 load imb.: force 22.0% Step Time Lambda 7231000 144620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92862e+03 1.20437e+04 3.80455e+01 6.32494e+01 -9.14894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42836e+04 -1.51764e+04 -1.25876e+05 3.12677e+04 -9.46081e+04 Temperature Pressure (bar) Constr. rmsd 2.99091e+02 -7.48164e+01 1.97410e-04 DD step 7231499 load imb.: force 22.6% Step Time Lambda 7231500 144630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19402e+03 1.24190e+04 3.78670e+01 6.18395e+01 -9.13798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46324e+04 -1.54028e+04 -1.25702e+05 3.14985e+04 -9.42037e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 -4.18666e+00 1.98105e-04 DD step 7231999 load imb.: force 19.4% Step Time Lambda 7232000 144640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02904e+03 1.23251e+04 4.45647e+01 7.45237e+01 -9.11586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44714e+04 -1.53429e+04 -1.25500e+05 3.09576e+04 -9.45422e+04 Temperature Pressure (bar) Constr. rmsd 2.96125e+02 -2.59431e+01 1.89227e-04 DD step 7232499 load imb.: force 18.3% Step Time Lambda 7232500 144650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94589e+03 1.20696e+04 4.80023e+01 5.19928e+01 -9.11232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43136e+04 -1.51426e+04 -1.25464e+05 3.18270e+04 -9.36370e+04 Temperature Pressure (bar) Constr. rmsd 3.04441e+02 -5.00692e+00 1.90403e-04 DD step 7232999 load imb.: force 21.3% Step Time Lambda 7233000 144660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18108e+03 1.22699e+04 3.77759e+01 9.46518e+01 -9.07457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45292e+04 -1.53050e+04 -1.24996e+05 3.15559e+04 -9.34405e+04 Temperature Pressure (bar) Constr. rmsd 3.01848e+02 -9.66156e+00 1.98391e-04 DD step 7233499 load imb.: force 18.4% Step Time Lambda 7233500 144670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96048e+03 1.23394e+04 3.61227e+01 6.79427e+01 -9.05536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51898e+04 -1.53283e+04 -1.25668e+05 3.12511e+04 -9.44167e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 2.02008e+01 1.99365e-04 DD step 7233999 load imb.: force 21.9% Step Time Lambda 7234000 144680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09246e+03 1.20267e+04 5.57476e+01 4.65414e+01 -9.15544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42363e+04 -1.52779e+04 -1.25847e+05 3.13296e+04 -9.45176e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 3.30445e+01 1.97062e-04 DD step 7234499 load imb.: force 23.5% Step Time Lambda 7234500 144690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06945e+03 1.22554e+04 4.30740e+01 6.07447e+01 -9.08382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48378e+04 -1.52115e+04 -1.25459e+05 3.16563e+04 -9.38025e+04 Temperature Pressure (bar) Constr. rmsd 3.02808e+02 2.58200e+01 2.03763e-04 DD step 7234999 load imb.: force 25.5% Step Time Lambda 7235000 144700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22025e+03 1.19281e+04 2.62532e+01 6.06617e+01 -9.15393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46601e+04 -1.51501e+04 -1.26114e+05 3.11478e+04 -9.49663e+04 Temperature Pressure (bar) Constr. rmsd 2.97944e+02 -9.57711e+01 2.11423e-04 DD step 7235499 load imb.: force 24.3% Step Time Lambda 7235500 144710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13276e+03 1.25003e+04 3.96901e+01 5.83706e+01 -9.16026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52382e+04 -1.52443e+04 -1.26354e+05 3.13429e+04 -9.50111e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 2.62556e+01 1.98523e-04 DD step 7235999 load imb.: force 21.5% Step Time Lambda 7236000 144720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95032e+03 1.24837e+04 2.00791e+01 7.93149e+01 -9.16675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53845e+04 -1.53252e+04 -1.26844e+05 3.14811e+04 -9.53628e+04 Temperature Pressure (bar) Constr. rmsd 3.01132e+02 -3.95144e+01 1.97780e-04 DD step 7236499 load imb.: force 18.1% Step Time Lambda 7236500 144730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05476e+03 1.24188e+04 2.94998e+01 7.39127e+01 -9.12103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56749e+04 -1.52756e+04 -1.26584e+05 3.14157e+04 -9.51681e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 5.26903e+01 2.09421e-04 DD step 7236999 load imb.: force 26.8% Step Time Lambda 7237000 144740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00467e+03 1.26330e+04 4.83980e+01 5.97083e+01 -9.11029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52990e+04 -1.54319e+04 -1.26088e+05 3.10846e+04 -9.50034e+04 Temperature Pressure (bar) Constr. rmsd 2.97340e+02 -3.51192e+01 1.99475e-04 DD step 7237499 load imb.: force 18.1% Step Time Lambda 7237500 144750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10073e+03 1.21285e+04 3.26036e+01 4.08928e+01 -9.13212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49175e+04 -1.53008e+04 -1.26237e+05 3.11172e+04 -9.51196e+04 Temperature Pressure (bar) Constr. rmsd 2.97651e+02 -1.85457e+01 1.96338e-04 DD step 7237999 load imb.: force 18.4% Step Time Lambda 7238000 144760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94197e+03 1.21882e+04 2.76835e+01 7.47650e+01 -9.05068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46567e+04 -1.51887e+04 -1.25120e+05 3.13153e+04 -9.38043e+04 Temperature Pressure (bar) Constr. rmsd 2.99546e+02 -8.63999e+01 2.02804e-04 DD step 7238499 load imb.: force 20.8% Step Time Lambda 7238500 144770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29641e+03 1.22355e+04 1.74086e+01 6.39958e+01 -9.14399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45251e+04 -1.54392e+04 -1.25791e+05 3.07249e+04 -9.50659e+04 Temperature Pressure (bar) Constr. rmsd 2.93899e+02 -9.25393e+01 1.92131e-04 DD step 7238999 load imb.: force 21.9% Step Time Lambda 7239000 144780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98132e+03 1.21872e+04 3.67397e+01 4.85980e+01 -9.09300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49383e+04 -1.52260e+04 -1.25840e+05 3.12675e+04 -9.45729e+04 Temperature Pressure (bar) Constr. rmsd 2.99089e+02 -9.88369e+00 1.93289e-04 DD step 7239499 load imb.: force 17.7% Step Time Lambda 7239500 144790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93609e+03 1.22794e+04 2.27077e+01 3.91477e+01 -9.12087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45239e+04 -1.52508e+04 -1.25706e+05 3.13548e+04 -9.43512e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 -7.63686e+01 1.95660e-04 DD step 7239999 load imb.: force 21.5% Step Time Lambda 7240000 144800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93883e+03 1.23012e+04 2.51858e+01 6.57945e+01 -9.11330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52243e+04 -1.53047e+04 -1.26331e+05 3.12497e+04 -9.50812e+04 Temperature Pressure (bar) Constr. rmsd 2.98919e+02 1.56229e+01 1.95188e-04 DD step 7240499 load imb.: force 20.2% Step Time Lambda 7240500 144810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10765e+03 1.22212e+04 1.85785e+01 7.42620e+01 -9.16608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45463e+04 -1.53383e+04 -1.26124e+05 3.15526e+04 -9.45710e+04 Temperature Pressure (bar) Constr. rmsd 3.01816e+02 -2.00204e+01 1.94559e-04 DD step 7240999 load imb.: force 24.1% Step Time Lambda 7241000 144820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98574e+03 1.19813e+04 3.12667e+01 6.91965e+01 -9.07224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45446e+04 -1.50789e+04 -1.25278e+05 3.16421e+04 -9.36362e+04 Temperature Pressure (bar) Constr. rmsd 3.02672e+02 3.90164e+01 2.03480e-04 DD step 7241499 load imb.: force 16.9% Step Time Lambda 7241500 144830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15405e+03 1.22774e+04 2.92355e+01 7.70410e+01 -9.10380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45933e+04 -1.52147e+04 -1.25308e+05 3.16752e+04 -9.36330e+04 Temperature Pressure (bar) Constr. rmsd 3.02989e+02 -5.17937e+01 1.92545e-04 DD step 7241999 load imb.: force 20.8% Step Time Lambda 7242000 144840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08388e+03 1.23758e+04 4.07461e+01 6.75363e+01 -9.10149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56318e+04 -1.53458e+04 -1.26425e+05 3.12510e+04 -9.51735e+04 Temperature Pressure (bar) Constr. rmsd 2.98931e+02 -4.00453e+01 1.89857e-04 DD step 7242499 load imb.: force 19.1% Step Time Lambda 7242500 144850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17171e+03 1.21845e+04 3.94158e+01 5.61734e+01 -9.12939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50169e+04 -1.54210e+04 -1.26280e+05 3.12422e+04 -9.50378e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 -3.70174e+01 2.00135e-04 DD step 7242999 load imb.: force 17.7% Step Time Lambda 7243000 144860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08529e+03 1.21086e+04 3.40358e+01 8.15080e+01 -9.17406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48933e+04 -1.52946e+04 -1.26619e+05 3.13318e+04 -9.52873e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 -4.99279e+00 2.03648e-04 DD step 7243499 load imb.: force 19.0% Step Time Lambda 7243500 144870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11844e+03 1.22625e+04 4.30419e+01 5.78071e+01 -9.10416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45764e+04 -1.52141e+04 -1.25350e+05 3.13491e+04 -9.40013e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 -2.06714e+00 1.87997e-04 DD step 7243999 load imb.: force 19.4% Step Time Lambda 7244000 144880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97625e+03 1.23775e+04 1.93356e+01 6.67359e+01 -9.04522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49774e+04 -1.52808e+04 -1.25271e+05 3.15019e+04 -9.37687e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 -5.72241e+00 1.88377e-04 DD step 7244499 load imb.: force 22.8% Step Time Lambda 7244500 144890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13056e+03 1.24125e+04 2.81468e+01 7.82794e+01 -9.12046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54529e+04 -1.54258e+04 -1.26434e+05 3.13419e+04 -9.50919e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 -2.78282e+01 1.92291e-04 DD step 7244999 load imb.: force 20.8% Step Time Lambda 7245000 144900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20047e+03 1.23206e+04 5.75092e+01 7.93868e+01 -9.11441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47589e+04 -1.52165e+04 -1.25461e+05 3.11392e+04 -9.43223e+04 Temperature Pressure (bar) Constr. rmsd 2.97861e+02 7.85966e+01 1.89610e-04 DD step 7245499 load imb.: force 19.7% Step Time Lambda 7245500 144910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02623e+03 1.23066e+04 1.88680e+01 4.84631e+01 -9.13021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52690e+04 -1.53563e+04 -1.26527e+05 3.17075e+04 -9.48197e+04 Temperature Pressure (bar) Constr. rmsd 3.03298e+02 4.34212e+01 2.07186e-04 DD step 7245999 load imb.: force 20.9% Step Time Lambda 7246000 144920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03094e+03 1.24535e+04 3.32528e+01 7.65271e+01 -9.15275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51359e+04 -1.53263e+04 -1.26396e+05 3.14613e+04 -9.49342e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 -8.57108e+01 2.12350e-04 DD step 7246499 load imb.: force 21.7% Step Time Lambda 7246500 144930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05466e+03 1.23766e+04 2.59931e+01 9.21446e+01 -9.12402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44313e+04 -1.52637e+04 -1.25386e+05 3.20090e+04 -9.33768e+04 Temperature Pressure (bar) Constr. rmsd 3.06182e+02 1.34160e+01 1.95140e-04 DD step 7246999 load imb.: force 21.7% Step Time Lambda 7247000 144940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02452e+03 1.25150e+04 2.12174e+01 6.62286e+01 -9.07453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47564e+04 -1.53178e+04 -1.25192e+05 3.21051e+04 -9.30874e+04 Temperature Pressure (bar) Constr. rmsd 3.07100e+02 -5.79030e+01 2.11796e-04 DD step 7247499 load imb.: force 23.0% Step Time Lambda 7247500 144950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03524e+03 1.22775e+04 2.73928e+01 5.74254e+01 -9.07011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48787e+04 -1.51556e+04 -1.25338e+05 3.12050e+04 -9.41328e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 -6.60901e+00 1.98965e-04 DD step 7247999 load imb.: force 20.8% Step Time Lambda 7248000 144960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11078e+03 1.24955e+04 2.43556e+01 5.77244e+01 -9.07956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49936e+04 -1.53762e+04 -1.25477e+05 3.13611e+04 -9.41160e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 5.35466e+01 1.95275e-04 DD step 7248499 load imb.: force 18.9% Step Time Lambda 7248500 144970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04318e+03 1.24216e+04 3.32711e+01 4.53901e+01 -9.13188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48159e+04 -1.54075e+04 -1.25999e+05 3.17209e+04 -9.42779e+04 Temperature Pressure (bar) Constr. rmsd 3.03426e+02 -3.46461e+01 1.99735e-04 DD step 7248999 load imb.: force 19.1% Step Time Lambda 7249000 144980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95495e+03 1.23493e+04 1.78981e+01 5.07803e+01 -9.11949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44710e+04 -1.52442e+04 -1.25537e+05 3.16659e+04 -9.38713e+04 Temperature Pressure (bar) Constr. rmsd 3.02900e+02 9.58578e+00 2.07440e-04 DD step 7249499 load imb.: force 17.9% Step Time Lambda 7249500 144990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06223e+03 1.23328e+04 2.68514e+01 6.84170e+01 -9.11041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52925e+04 -1.54065e+04 -1.26313e+05 3.10484e+04 -9.52645e+04 Temperature Pressure (bar) Constr. rmsd 2.96993e+02 -1.33505e+01 1.88674e-04 DD step 7249999 load imb.: force 18.8% Step Time Lambda 7250000 145000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97350e+03 1.23849e+04 3.11717e+01 5.74780e+01 -9.10738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47712e+04 -1.52725e+04 -1.25670e+05 3.19192e+04 -9.37512e+04 Temperature Pressure (bar) Constr. rmsd 3.05323e+02 -4.93561e+01 1.92452e-04 DD step 7250499 load imb.: force 18.1% Step Time Lambda 7250500 145010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10927e+03 1.23110e+04 2.22036e+01 8.82129e+01 -9.08822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49002e+04 -1.52513e+04 -1.25503e+05 3.16500e+04 -9.38530e+04 Temperature Pressure (bar) Constr. rmsd 3.02747e+02 -5.95033e+01 1.98849e-04 DD step 7250999 load imb.: force 18.2% Step Time Lambda 7251000 145020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89508e+03 1.21316e+04 3.39236e+01 5.48168e+01 -9.05923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50287e+04 -1.51056e+04 -1.25611e+05 3.08968e+04 -9.47144e+04 Temperature Pressure (bar) Constr. rmsd 2.95543e+02 6.46402e+01 1.90436e-04 DD step 7251499 load imb.: force 20.6% Step Time Lambda 7251500 145030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17732e+03 1.24269e+04 1.24317e+01 5.46332e+01 -9.05965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55224e+04 -1.53242e+04 -1.25772e+05 3.12758e+04 -9.44961e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 8.43955e+01 1.92319e-04 DD step 7251999 load imb.: force 17.2% Step Time Lambda 7252000 145040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15154e+03 1.22070e+04 2.67978e+01 4.15693e+01 -9.06466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46569e+04 -1.51536e+04 -1.25030e+05 3.19588e+04 -9.30714e+04 Temperature Pressure (bar) Constr. rmsd 3.05701e+02 -3.37500e+00 2.02303e-04 DD step 7252499 load imb.: force 17.1% Step Time Lambda 7252500 145050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93484e+03 1.23217e+04 2.92141e+01 5.62552e+01 -9.11270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49043e+04 -1.52411e+04 -1.25930e+05 3.10509e+04 -9.48795e+04 Temperature Pressure (bar) Constr. rmsd 2.97017e+02 -2.78437e+01 1.83566e-04 DD step 7252999 load imb.: force 18.8% Step Time Lambda 7253000 145060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07873e+03 1.24625e+04 2.16270e+01 5.73222e+01 -9.08275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50477e+04 -1.53255e+04 -1.25580e+05 3.15318e+04 -9.40487e+04 Temperature Pressure (bar) Constr. rmsd 3.01617e+02 3.43957e+01 1.93950e-04 DD step 7253499 load imb.: force 19.2% Step Time Lambda 7253500 145070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24893e+03 1.23840e+04 3.31953e+01 5.94416e+01 -9.15892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47996e+04 -1.53511e+04 -1.26014e+05 3.08633e+04 -9.51510e+04 Temperature Pressure (bar) Constr. rmsd 2.95222e+02 -5.43050e+01 1.96928e-04 DD step 7253999 load imb.: force 17.9% Step Time Lambda 7254000 145080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05488e+03 1.21490e+04 2.82686e+01 4.79405e+01 -9.12026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47527e+04 -1.51686e+04 -1.25844e+05 3.16196e+04 -9.42244e+04 Temperature Pressure (bar) Constr. rmsd 3.02457e+02 -6.15452e+00 2.01844e-04 DD step 7254499 load imb.: force 18.7% Step Time Lambda 7254500 145090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96126e+03 1.24365e+04 2.16841e+01 5.06072e+01 -9.09719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52095e+04 -1.53492e+04 -1.26060e+05 3.09274e+04 -9.51331e+04 Temperature Pressure (bar) Constr. rmsd 2.95836e+02 -1.80566e+01 1.99832e-04 DD step 7254999 load imb.: force 20.8% Step Time Lambda 7255000 145100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95191e+03 1.22079e+04 2.59353e+01 6.54684e+01 -9.17426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49734e+04 -1.51595e+04 -1.26624e+05 3.14450e+04 -9.51793e+04 Temperature Pressure (bar) Constr. rmsd 3.00786e+02 -5.08624e+01 2.02768e-04 DD step 7255499 load imb.: force 19.3% Step Time Lambda 7255500 145110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11554e+03 1.23227e+04 1.86014e+01 6.95300e+01 -9.14636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47941e+04 -1.52278e+04 -1.25959e+05 3.11656e+04 -9.47936e+04 Temperature Pressure (bar) Constr. rmsd 2.98114e+02 3.21500e+01 1.91905e-04 DD step 7255999 load imb.: force 17.9% Step Time Lambda 7256000 145120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20599e+03 1.22736e+04 3.50748e+01 5.31943e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48406e+04 -1.53320e+04 -1.25795e+05 3.15909e+04 -9.42043e+04 Temperature Pressure (bar) Constr. rmsd 3.02182e+02 7.04159e+01 1.96242e-04 DD step 7256499 load imb.: force 17.4% Step Time Lambda 7256500 145130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08923e+03 1.21718e+04 2.17602e+01 6.31408e+01 -9.15127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45941e+04 -1.50549e+04 -1.25816e+05 3.17060e+04 -9.41097e+04 Temperature Pressure (bar) Constr. rmsd 3.03284e+02 1.89192e+02 1.96599e-04 DD step 7256999 load imb.: force 22.3% Step Time Lambda 7257000 145140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13821e+03 1.23566e+04 3.63108e+01 6.17773e+01 -9.09982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53367e+04 -1.53512e+04 -1.26093e+05 3.12137e+04 -9.48795e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 1.87041e+01 1.95130e-04 DD step 7257499 load imb.: force 24.2% Step Time Lambda 7257500 145150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99563e+03 1.19931e+04 3.13832e+01 7.22906e+01 -9.10500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44998e+04 -1.50836e+04 -1.25541e+05 3.11440e+04 -9.43970e+04 Temperature Pressure (bar) Constr. rmsd 2.97907e+02 1.54858e+01 1.87127e-04 DD step 7257999 load imb.: force 16.7% Step Time Lambda 7258000 145160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27897e+03 1.22294e+04 2.08982e+01 4.91228e+01 -9.09222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52199e+04 -1.53191e+04 -1.25883e+05 3.09929e+04 -9.48898e+04 Temperature Pressure (bar) Constr. rmsd 2.96462e+02 1.62966e+02 1.93129e-04 DD step 7258499 load imb.: force 19.2% Step Time Lambda 7258500 145170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88104e+03 1.21090e+04 1.70456e+01 5.03655e+01 -9.14927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43749e+04 -1.52270e+04 -1.26037e+05 3.13379e+04 -9.46992e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 -3.05200e+01 1.99238e-04 DD step 7258999 load imb.: force 20.3% Step Time Lambda 7259000 145180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96410e+03 1.23502e+04 3.38225e+01 5.31833e+01 -9.09243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48430e+04 -1.52384e+04 -1.25604e+05 3.09950e+04 -9.46094e+04 Temperature Pressure (bar) Constr. rmsd 2.96482e+02 -1.71560e+01 1.90002e-04 DD step 7259499 load imb.: force 19.2% Step Time Lambda 7259500 145190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92953e+03 1.22075e+04 2.31131e+01 4.12701e+01 -9.08840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54763e+04 -1.52339e+04 -1.26393e+05 3.11499e+04 -9.52429e+04 Temperature Pressure (bar) Constr. rmsd 2.97964e+02 1.04195e+01 1.82334e-04 DD step 7259999 load imb.: force 24.2% Step Time Lambda 7260000 145200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14284e+03 1.22496e+04 2.48771e+01 6.63307e+01 -9.14670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48789e+04 -1.52700e+04 -1.26132e+05 3.10408e+04 -9.50915e+04 Temperature Pressure (bar) Constr. rmsd 2.96920e+02 -6.96479e+01 1.88548e-04 DD step 7260499 load imb.: force 18.1% Step Time Lambda 7260500 145210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99063e+03 1.22981e+04 1.69538e+01 7.46526e+01 -9.09466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48990e+04 -1.52192e+04 -1.25684e+05 3.10242e+04 -9.46603e+04 Temperature Pressure (bar) Constr. rmsd 2.96761e+02 4.59541e+00 1.95845e-04 DD step 7260999 load imb.: force 17.4% Step Time Lambda 7261000 145220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90655e+03 1.22580e+04 3.05079e+01 5.93314e+01 -9.11861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45742e+04 -1.52773e+04 -1.25783e+05 3.13879e+04 -9.43952e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 -1.69882e+01 1.88504e-04 DD step 7261499 load imb.: force 17.4% Step Time Lambda 7261500 145230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02094e+03 1.23430e+04 3.17714e+01 3.97889e+01 -9.10430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45654e+04 -1.53288e+04 -1.25502e+05 3.15798e+04 -9.39219e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 -4.44768e+01 1.92242e-04 DD step 7261999 load imb.: force 21.0% Step Time Lambda 7262000 145240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89038e+03 1.21315e+04 2.84465e+01 5.79307e+01 -9.13934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47292e+04 -1.51152e+04 -1.26130e+05 3.12797e+04 -9.48498e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 5.71257e+01 1.90015e-04 DD step 7262499 load imb.: force 18.0% Step Time Lambda 7262500 145250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20819e+03 1.23230e+04 3.32618e+01 5.12692e+01 -9.10837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48614e+04 -1.52396e+04 -1.25569e+05 3.07916e+04 -9.47774e+04 Temperature Pressure (bar) Constr. rmsd 2.94537e+02 6.94746e+01 1.97597e-04 DD step 7262999 load imb.: force 19.3% Step Time Lambda 7263000 145260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06326e+03 1.21963e+04 3.18256e+01 6.16379e+01 -9.17228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45349e+04 -1.52310e+04 -1.26136e+05 3.16111e+04 -9.45246e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 -3.57190e+01 1.92022e-04 DD step 7263499 load imb.: force 20.2% Step Time Lambda 7263500 145270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01232e+03 1.22231e+04 3.60873e+01 6.76637e+01 -9.10976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47327e+04 -1.53097e+04 -1.25801e+05 3.12456e+04 -9.45552e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 6.37877e+01 2.02239e-04 DD step 7263999 load imb.: force 17.0% Step Time Lambda 7264000 145280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17243e+03 1.22693e+04 2.96877e+01 5.58819e+01 -9.14168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44876e+04 -1.51921e+04 -1.25569e+05 3.12650e+04 -9.43041e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 5.20665e+00 1.98305e-04 DD step 7264499 load imb.: force 22.4% Step Time Lambda 7264500 145290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96988e+03 1.21220e+04 3.72386e+01 6.98661e+01 -9.10653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45612e+04 -1.51219e+04 -1.25549e+05 3.17435e+04 -9.38059e+04 Temperature Pressure (bar) Constr. rmsd 3.03642e+02 1.17421e+02 1.99443e-04 DD step 7264999 load imb.: force 19.2% Step Time Lambda 7265000 145300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17157e+03 1.21170e+04 2.55659e+01 5.07755e+01 -9.07816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48553e+04 -1.52759e+04 -1.25548e+05 3.16436e+04 -9.39044e+04 Temperature Pressure (bar) Constr. rmsd 3.02686e+02 1.67167e+01 1.99391e-04 DD step 7265499 load imb.: force 18.6% Step Time Lambda 7265500 145310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22936e+03 1.21277e+04 3.23100e+01 6.82114e+01 -9.15064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48293e+04 -1.51158e+04 -1.25994e+05 3.13731e+04 -9.46208e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 5.26735e+01 1.98646e-04 DD step 7265999 load imb.: force 16.3% Step Time Lambda 7266000 145320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12592e+03 1.22859e+04 3.17813e+01 7.82382e+01 -9.11521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49252e+04 -1.53154e+04 -1.25871e+05 3.13876e+04 -9.44833e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 -8.53155e-01 1.80207e-04 DD step 7266499 load imb.: force 21.1% Step Time Lambda 7266500 145330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05199e+03 1.21308e+04 5.78991e+01 7.12369e+01 -9.12658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41749e+04 -1.52849e+04 -1.25414e+05 3.14197e+04 -9.39941e+04 Temperature Pressure (bar) Constr. rmsd 3.00544e+02 -3.81847e+01 1.98195e-04 DD step 7266999 load imb.: force 16.9% Step Time Lambda 7267000 145340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22426e+03 1.22255e+04 3.15852e+01 7.19572e+01 -9.13186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46331e+04 -1.53202e+04 -1.25718e+05 3.10924e+04 -9.46261e+04 Temperature Pressure (bar) Constr. rmsd 2.97414e+02 7.54866e+00 2.03026e-04 DD step 7267499 load imb.: force 22.1% Step Time Lambda 7267500 145350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97070e+03 1.22316e+04 4.56068e+01 1.04233e+02 -9.11059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48508e+04 -1.51952e+04 -1.25800e+05 3.17952e+04 -9.40047e+04 Temperature Pressure (bar) Constr. rmsd 3.04136e+02 -4.77031e+01 1.82562e-04 DD step 7267999 load imb.: force 19.1% Step Time Lambda 7268000 145360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02073e+03 1.22625e+04 2.86377e+01 5.53648e+01 -9.11698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49098e+04 -1.52024e+04 -1.25915e+05 3.07115e+04 -9.52032e+04 Temperature Pressure (bar) Constr. rmsd 2.93771e+02 5.21409e+00 2.05151e-04 DD step 7268499 load imb.: force 19.0% Step Time Lambda 7268500 145370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86152e+03 1.22694e+04 2.81099e+01 7.49646e+01 -9.10460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50120e+04 -1.51116e+04 -1.25936e+05 3.14975e+04 -9.44382e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 2.07179e+01 1.94436e-04 DD step 7268999 load imb.: force 17.4% Step Time Lambda 7269000 145380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13080e+03 1.22835e+04 1.49319e+01 6.45760e+01 -9.11861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46671e+04 -1.52741e+04 -1.25633e+05 3.17506e+04 -9.38829e+04 Temperature Pressure (bar) Constr. rmsd 3.03710e+02 2.49746e+01 1.95763e-04 DD step 7269499 load imb.: force 20.1% Step Time Lambda 7269500 145390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02994e+03 1.24395e+04 3.93345e+01 4.74494e+01 -9.07035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53883e+04 -1.53194e+04 -1.25855e+05 3.10621e+04 -9.47928e+04 Temperature Pressure (bar) Constr. rmsd 2.97124e+02 -3.77617e+01 1.92570e-04 DD step 7269999 load imb.: force 18.6% Step Time Lambda 7270000 145400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07972e+03 1.23120e+04 2.64516e+01 6.91558e+01 -9.14073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47985e+04 -1.52765e+04 -1.25995e+05 3.15740e+04 -9.44208e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 -3.84280e+00 1.97350e-04 DD step 7270499 load imb.: force 19.4% Step Time Lambda 7270500 145410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97792e+03 1.23655e+04 2.18801e+01 5.42905e+01 -9.11849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49921e+04 -1.53345e+04 -1.26092e+05 3.16379e+04 -9.44540e+04 Temperature Pressure (bar) Constr. rmsd 3.02632e+02 3.55001e+01 1.90610e-04 DD step 7270999 load imb.: force 20.4% Step Time Lambda 7271000 145420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95578e+03 1.23627e+04 2.78283e+01 7.01517e+01 -9.09376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41827e+04 -1.51488e+04 -1.24853e+05 3.18919e+04 -9.29606e+04 Temperature Pressure (bar) Constr. rmsd 3.05062e+02 3.21555e+01 2.07563e-04 DD step 7271499 load imb.: force 19.8% Step Time Lambda 7271500 145430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93529e+03 1.21119e+04 2.62942e+01 6.69259e+01 -9.10484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40351e+04 -1.50083e+04 -1.24951e+05 3.14307e+04 -9.35208e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 -1.18361e+01 1.95694e-04 DD step 7271999 load imb.: force 19.3% Step Time Lambda 7272000 145440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24082e+03 1.24471e+04 3.83199e+01 6.26755e+01 -9.09716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52865e+04 -1.53047e+04 -1.25774e+05 3.15878e+04 -9.41860e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 -3.89105e+01 1.99499e-04 DD step 7272499 load imb.: force 21.5% Step Time Lambda 7272500 145450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.70321e+03 1.24000e+04 1.85670e+01 6.53676e+01 -9.09455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51050e+04 -1.51880e+04 -1.26051e+05 3.09601e+04 -9.50911e+04 Temperature Pressure (bar) Constr. rmsd 2.96149e+02 -3.19091e+01 1.93882e-04 DD step 7272999 load imb.: force 21.2% Step Time Lambda 7273000 145460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16184e+03 1.24065e+04 2.00479e+01 5.45062e+01 -9.09852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48225e+04 -1.52674e+04 -1.25432e+05 3.10976e+04 -9.43346e+04 Temperature Pressure (bar) Constr. rmsd 2.97464e+02 2.34476e+01 1.87068e-04 DD step 7273499 load imb.: force 17.7% Step Time Lambda 7273500 145470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00968e+03 1.21457e+04 3.47047e+01 4.57717e+01 -9.10587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43544e+04 -1.51159e+04 -1.25293e+05 3.11419e+04 -9.41512e+04 Temperature Pressure (bar) Constr. rmsd 2.97887e+02 -7.09685e+01 1.74939e-04 DD step 7273999 load imb.: force 18.2% Step Time Lambda 7274000 145480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11420e+03 1.22178e+04 3.36048e+01 5.17538e+01 -9.08058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44592e+04 -1.53159e+04 -1.25164e+05 3.16184e+04 -9.35453e+04 Temperature Pressure (bar) Constr. rmsd 3.02445e+02 -5.36553e+01 1.99922e-04 DD step 7274499 load imb.: force 19.3% Step Time Lambda 7274500 145490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00623e+03 1.20927e+04 2.85109e+01 6.44168e+01 -9.13064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47908e+04 -1.51874e+04 -1.26093e+05 3.12082e+04 -9.48845e+04 Temperature Pressure (bar) Constr. rmsd 2.98521e+02 1.04017e+01 1.94745e-04 DD step 7274999 load imb.: force 19.3% Step Time Lambda 7275000 145500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16925e+03 1.22589e+04 2.41093e+01 5.50662e+01 -9.13273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49021e+04 -1.52547e+04 -1.25977e+05 3.13861e+04 -9.45907e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 1.05736e+02 2.02534e-04 DD step 7275499 load imb.: force 20.2% Step Time Lambda 7275500 145510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17296e+03 1.21409e+04 2.67138e+01 8.70732e+01 -9.14927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47866e+04 -1.51844e+04 -1.26036e+05 3.16284e+04 -9.44076e+04 Temperature Pressure (bar) Constr. rmsd 3.02541e+02 2.16196e+01 1.92984e-04 DD step 7275999 load imb.: force 18.3% Step Time Lambda 7276000 145520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20473e+03 1.20385e+04 3.76625e+01 7.54487e+01 -9.11306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43702e+04 -1.50946e+04 -1.25239e+05 3.15005e+04 -9.37387e+04 Temperature Pressure (bar) Constr. rmsd 3.01317e+02 -4.42122e+01 1.94498e-04 DD step 7276499 load imb.: force 25.8% Step Time Lambda 7276500 145530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07972e+03 1.23233e+04 4.21627e+01 4.96264e+01 -9.08447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53498e+04 -1.52343e+04 -1.25934e+05 3.14425e+04 -9.44916e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 7.05134e+00 1.90797e-04 DD step 7276999 load imb.: force 21.2% Step Time Lambda 7277000 145540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01596e+03 1.21953e+04 3.45998e+01 5.55412e+01 -9.17746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39539e+04 -1.51808e+04 -1.25608e+05 3.16136e+04 -9.39944e+04 Temperature Pressure (bar) Constr. rmsd 3.02399e+02 8.56603e+00 2.05471e-04 DD step 7277499 load imb.: force 18.1% Step Time Lambda 7277500 145550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07846e+03 1.23545e+04 3.12938e+01 6.38650e+01 -9.05192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52640e+04 -1.52641e+04 -1.25519e+05 3.23999e+04 -9.31192e+04 Temperature Pressure (bar) Constr. rmsd 3.09921e+02 3.11436e+01 2.07742e-04 DD step 7277999 load imb.: force 15.2% Step Time Lambda 7278000 145560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13668e+03 1.21908e+04 3.61482e+01 7.39781e+01 -9.14170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49678e+04 -1.52034e+04 -1.26151e+05 3.14722e+04 -9.46785e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 -7.48605e+01 2.03004e-04 DD step 7278499 load imb.: force 18.9% Step Time Lambda 7278500 145570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82892e+03 1.24185e+04 4.70329e+01 9.02504e+01 -9.13261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48145e+04 -1.52065e+04 -1.25962e+05 3.13532e+04 -9.46093e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 8.19076e+00 2.07712e-04 DD step 7278999 load imb.: force 23.6% Step Time Lambda 7279000 145580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87879e+03 1.23010e+04 2.36458e+01 4.92603e+01 -9.10772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51697e+04 -1.51657e+04 -1.26160e+05 3.14840e+04 -9.46758e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 1.15191e+02 1.95320e-04 DD step 7279499 load imb.: force 18.7% Step Time Lambda 7279500 145590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07983e+03 1.23953e+04 3.39439e+01 5.94249e+01 -9.06288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53269e+04 -1.54273e+04 -1.25814e+05 3.14243e+04 -9.43902e+04 Temperature Pressure (bar) Constr. rmsd 3.00589e+02 -1.95291e+01 1.91738e-04 DD step 7279999 load imb.: force 24.7% Step Time Lambda 7280000 145600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09357e+03 1.24184e+04 2.96486e+01 5.07966e+01 -9.13093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49910e+04 -1.54365e+04 -1.26144e+05 3.14646e+04 -9.46798e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 -2.35495e+01 1.88108e-04 DD step 7280499 load imb.: force 21.1% Step Time Lambda 7280500 145610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90500e+03 1.25620e+04 3.38808e+01 6.08235e+01 -9.08812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58658e+04 -1.53353e+04 -1.26521e+05 3.09232e+04 -9.55974e+04 Temperature Pressure (bar) Constr. rmsd 2.95796e+02 -2.24514e+01 1.95518e-04 DD step 7280999 load imb.: force 19.0% Step Time Lambda 7281000 145620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32610e+03 1.20299e+04 3.11174e+01 4.71001e+01 -9.11117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47658e+04 -1.51976e+04 -1.25641e+05 3.16543e+04 -9.39866e+04 Temperature Pressure (bar) Constr. rmsd 3.02789e+02 -2.15670e+01 2.00671e-04 DD step 7281499 load imb.: force 18.8% Step Time Lambda 7281500 145630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86457e+03 1.24616e+04 2.65123e+01 4.87274e+01 -9.11804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55075e+04 -1.51497e+04 -1.26436e+05 3.14931e+04 -9.49430e+04 Temperature Pressure (bar) Constr. rmsd 3.01247e+02 3.59135e+01 1.98452e-04 DD step 7281999 load imb.: force 19.6% Step Time Lambda 7282000 145640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07830e+03 1.24493e+04 1.81913e+01 6.21408e+01 -9.12896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49585e+04 -1.54849e+04 -1.26125e+05 3.15166e+04 -9.46085e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 1.39235e+01 2.00100e-04 DD step 7282499 load imb.: force 18.6% Step Time Lambda 7282500 145650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95562e+03 1.23564e+04 4.32019e+01 6.79132e+01 -9.12995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50969e+04 -1.53383e+04 -1.26312e+05 3.13982e+04 -9.49134e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 -3.70616e+01 1.90160e-04 DD step 7282999 load imb.: force 19.4% Step Time Lambda 7283000 145660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90293e+03 1.23478e+04 2.71164e+01 6.60687e+01 -9.07555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57710e+04 -1.53373e+04 -1.26520e+05 3.14756e+04 -9.50443e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 3.78987e+00 1.89245e-04 DD step 7283499 load imb.: force 21.0% Step Time Lambda 7283500 145670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12118e+03 1.21847e+04 3.03978e+01 5.75544e+01 -9.10656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48433e+04 -1.52174e+04 -1.25732e+05 3.14059e+04 -9.43265e+04 Temperature Pressure (bar) Constr. rmsd 3.00413e+02 2.02098e+01 1.90091e-04 DD step 7283999 load imb.: force 17.2% Step Time Lambda 7284000 145680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04954e+03 1.24606e+04 1.66630e+01 8.91726e+01 -9.10292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48050e+04 -1.53662e+04 -1.25584e+05 3.15273e+04 -9.40571e+04 Temperature Pressure (bar) Constr. rmsd 3.01574e+02 2.17629e+01 1.94729e-04 DD step 7284499 load imb.: force 18.1% Step Time Lambda 7284500 145690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12528e+03 1.21673e+04 3.14138e+01 7.43014e+01 -9.15669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43575e+04 -1.53101e+04 -1.25836e+05 3.15930e+04 -9.42432e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 -8.02701e+01 1.97749e-04 DD step 7284999 load imb.: force 17.0% Step Time Lambda 7285000 145700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05373e+03 1.23676e+04 3.28840e+01 7.22862e+01 -9.08385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50620e+04 -1.52905e+04 -1.25665e+05 3.14244e+04 -9.42401e+04 Temperature Pressure (bar) Constr. rmsd 3.00589e+02 1.98785e+01 1.90190e-04 DD step 7285499 load imb.: force 19.7% Step Time Lambda 7285500 145710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13571e+03 1.23850e+04 3.20127e+01 5.07767e+01 -9.14366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44965e+04 -1.52366e+04 -1.25566e+05 3.13129e+04 -9.42533e+04 Temperature Pressure (bar) Constr. rmsd 2.99523e+02 -4.20469e+01 1.85053e-04 DD step 7285999 load imb.: force 20.3% Step Time Lambda 7286000 145720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05536e+03 1.22798e+04 3.44308e+01 4.27522e+01 -9.12220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49024e+04 -1.52773e+04 -1.25989e+05 3.13222e+04 -9.46671e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 6.35254e+01 2.06537e-04 DD step 7286499 load imb.: force 19.9% Step Time Lambda 7286500 145730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94957e+03 1.21488e+04 2.70552e+01 3.36423e+01 -9.05902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45350e+04 -1.52606e+04 -1.25227e+05 3.12745e+04 -9.39522e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 1.01850e+02 1.98614e-04 DD step 7286999 load imb.: force 18.9% Step Time Lambda 7287000 145740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99872e+03 1.21536e+04 2.81394e+01 6.01255e+01 -9.13841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43918e+04 -1.51241e+04 -1.25659e+05 3.12983e+04 -9.43611e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 1.80920e+01 1.92081e-04 DD step 7287499 load imb.: force 20.7% Step Time Lambda 7287500 145750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04884e+03 1.25499e+04 2.96019e+01 4.49869e+01 -9.11626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53713e+04 -1.53814e+04 -1.26242e+05 3.16869e+04 -9.45550e+04 Temperature Pressure (bar) Constr. rmsd 3.03101e+02 -4.51622e+01 2.06134e-04 DD step 7287999 load imb.: force 20.7% Step Time Lambda 7288000 145760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09390e+03 1.22772e+04 2.76075e+01 5.47276e+01 -9.11824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49385e+04 -1.51466e+04 -1.25814e+05 3.15231e+04 -9.42909e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 7.54660e+00 1.99726e-04 DD step 7288499 load imb.: force 21.2% Step Time Lambda 7288500 145770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87413e+03 1.22032e+04 4.58767e+01 4.71780e+01 -9.19287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44370e+04 -1.52742e+04 -1.26469e+05 3.16339e+04 -9.48356e+04 Temperature Pressure (bar) Constr. rmsd 3.02594e+02 -5.45796e+01 1.93616e-04 DD step 7288999 load imb.: force 20.8% Step Time Lambda 7289000 145780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91710e+03 1.22245e+04 2.35281e+01 7.87347e+01 -9.09605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42726e+04 -1.51485e+04 -1.25138e+05 3.16734e+04 -9.34643e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 -4.50918e+01 1.98572e-04 DD step 7289499 load imb.: force 20.0% Step Time Lambda 7289500 145790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99027e+03 1.21579e+04 3.33518e+01 7.24622e+01 -9.05994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48801e+04 -1.52980e+04 -1.25524e+05 3.17713e+04 -9.37522e+04 Temperature Pressure (bar) Constr. rmsd 3.03908e+02 3.27407e+01 2.01208e-04 DD step 7289999 load imb.: force 21.1% Step Time Lambda 7290000 145800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04510e+03 1.22311e+04 2.97921e+01 4.56056e+01 -9.13213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51426e+04 -1.52125e+04 -1.26325e+05 3.14762e+04 -9.48486e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 4.46107e+01 1.97950e-04 DD step 7290499 load imb.: force 17.6% Step Time Lambda 7290500 145810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04318e+03 1.23986e+04 4.75451e+01 4.31613e+01 -9.12917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49934e+04 -1.53783e+04 -1.26131e+05 3.13633e+04 -9.47678e+04 Temperature Pressure (bar) Constr. rmsd 3.00005e+02 -1.12813e+01 1.84870e-04 DD step 7290999 load imb.: force 19.3% Step Time Lambda 7291000 145820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03463e+03 1.21096e+04 2.26607e+01 9.16601e+01 -9.08308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46436e+04 -1.52646e+04 -1.25480e+05 3.14331e+04 -9.40473e+04 Temperature Pressure (bar) Constr. rmsd 3.00673e+02 -1.57325e+01 2.06726e-04 DD step 7291499 load imb.: force 19.4% Step Time Lambda 7291500 145830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07657e+03 1.22368e+04 5.05254e+01 6.77089e+01 -9.11776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49091e+04 -1.53318e+04 -1.25987e+05 3.12610e+04 -9.47259e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -3.33551e+01 1.90244e-04 DD step 7291999 load imb.: force 21.4% Step Time Lambda 7292000 145840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88881e+03 1.21804e+04 3.73580e+01 4.21489e+01 -9.10644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48506e+04 -1.51715e+04 -1.25938e+05 3.14020e+04 -9.45357e+04 Temperature Pressure (bar) Constr. rmsd 3.00375e+02 -1.93445e+01 1.99309e-04 DD step 7292499 load imb.: force 21.3% Step Time Lambda 7292500 145850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98188e+03 1.21792e+04 6.57120e+01 6.94152e+01 -9.06910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48392e+04 -1.51317e+04 -1.25366e+05 3.14009e+04 -9.39648e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 -6.08863e+00 1.85096e-04 DD step 7292999 load imb.: force 21.2% Step Time Lambda 7293000 145860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11328e+03 1.21484e+04 4.06018e+01 8.92520e+01 -9.13940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46549e+04 -1.52312e+04 -1.25889e+05 3.15274e+04 -9.43612e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -1.58200e+02 1.91484e-04 DD step 7293499 load imb.: force 19.5% Step Time Lambda 7293500 145870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14966e+03 1.22292e+04 3.86894e+01 5.96374e+01 -9.14429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52122e+04 -1.53558e+04 -1.26534e+05 3.15634e+04 -9.49704e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 7.67966e+01 2.00706e-04 DD step 7293999 load imb.: force 17.1% Step Time Lambda 7294000 145880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09177e+03 1.23468e+04 4.02672e+01 8.19928e+01 -9.06629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50790e+04 -1.52804e+04 -1.25462e+05 3.14275e+04 -9.40340e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 1.60718e+01 2.03929e-04 DD step 7294499 load imb.: force 18.7% Step Time Lambda 7294500 145890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96631e+03 1.21927e+04 3.74497e+01 3.95118e+01 -9.12387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52522e+04 -1.52498e+04 -1.26505e+05 3.18291e+04 -9.46756e+04 Temperature Pressure (bar) Constr. rmsd 3.04461e+02 1.15125e+02 1.99175e-04 DD step 7294999 load imb.: force 16.9% Step Time Lambda 7295000 145900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14676e+03 1.24776e+04 3.65150e+01 5.49231e+01 -9.12822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50561e+04 -1.52806e+04 -1.25903e+05 3.10285e+04 -9.48746e+04 Temperature Pressure (bar) Constr. rmsd 2.96803e+02 1.75413e+01 1.93354e-04 DD step 7295499 load imb.: force 17.3% Step Time Lambda 7295500 145910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05638e+03 1.22838e+04 3.14608e+01 6.05859e+01 -9.08698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47174e+04 -1.52236e+04 -1.25379e+05 3.14140e+04 -9.39645e+04 Temperature Pressure (bar) Constr. rmsd 3.00490e+02 -1.48844e+02 1.95386e-04 DD step 7295999 load imb.: force 17.7% Step Time Lambda 7296000 145920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94734e+03 1.22723e+04 2.93772e+01 5.35768e+01 -9.11262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50331e+04 -1.52657e+04 -1.26122e+05 3.15856e+04 -9.45368e+04 Temperature Pressure (bar) Constr. rmsd 3.02131e+02 -1.35198e+01 2.10253e-04 DD step 7296499 load imb.: force 18.6% Step Time Lambda 7296500 145930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11284e+03 1.22823e+04 3.18861e+01 6.29598e+01 -9.14851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49066e+04 -1.53476e+04 -1.26249e+05 3.09190e+04 -9.53303e+04 Temperature Pressure (bar) Constr. rmsd 2.95755e+02 7.14496e+01 1.89456e-04 DD step 7296999 load imb.: force 23.0% Step Time Lambda 7297000 145940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06200e+03 1.22566e+04 2.59191e+01 4.74742e+01 -9.10231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46458e+04 -1.52671e+04 -1.25544e+05 3.10734e+04 -9.44706e+04 Temperature Pressure (bar) Constr. rmsd 2.97232e+02 9.07791e+00 1.90961e-04 DD step 7297499 load imb.: force 18.7% Step Time Lambda 7297500 145950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15848e+03 1.23371e+04 2.23783e+01 5.83640e+01 -9.09794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51299e+04 -1.53040e+04 -1.25837e+05 3.17633e+04 -9.40737e+04 Temperature Pressure (bar) Constr. rmsd 3.03831e+02 -4.58069e+01 2.04636e-04 DD step 7297999 load imb.: force 18.9% Step Time Lambda 7298000 145960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33280e+03 1.23558e+04 2.64024e+01 6.85819e+01 -9.11020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49972e+04 -1.54280e+04 -1.25744e+05 3.18305e+04 -9.39131e+04 Temperature Pressure (bar) Constr. rmsd 3.04474e+02 -2.36272e+01 2.05312e-04 DD step 7298499 load imb.: force 21.4% Step Time Lambda 7298500 145970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98591e+03 1.21042e+04 3.48731e+01 4.86018e+01 -9.14215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44440e+04 -1.50567e+04 -1.25749e+05 3.18294e+04 -9.39191e+04 Temperature Pressure (bar) Constr. rmsd 3.04464e+02 3.67513e+01 1.99351e-04 DD step 7298999 load imb.: force 20.9% Step Time Lambda 7299000 145980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24812e+03 1.22224e+04 5.32921e+01 5.75790e+01 -9.14604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45372e+04 -1.53446e+04 -1.25761e+05 3.16756e+04 -9.40853e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 -3.12383e+01 2.00333e-04 DD step 7299499 load imb.: force 18.9% Step Time Lambda 7299500 145990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01218e+03 1.22727e+04 3.60274e+01 5.98026e+01 -9.13037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49925e+04 -1.52980e+04 -1.26213e+05 3.14602e+04 -9.47533e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 -1.14342e+01 1.86766e-04 DD step 7299999 load imb.: force 20.1% Step Time Lambda 7300000 146000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08213e+03 1.22746e+04 2.93302e+01 6.03639e+01 -9.14590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53784e+04 -1.51530e+04 -1.26544e+05 3.20593e+04 -9.44847e+04 Temperature Pressure (bar) Constr. rmsd 3.06663e+02 2.71494e+01 1.96677e-04 DD step 7300499 load imb.: force 19.7% Step Time Lambda 7300500 146010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14110e+03 1.21300e+04 3.88355e+01 6.14620e+01 -9.10117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55058e+04 -1.52621e+04 -1.26408e+05 3.14441e+04 -9.49642e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 9.86554e+01 2.04779e-04 DD step 7300999 load imb.: force 18.8% Step Time Lambda 7301000 146020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04846e+03 1.23656e+04 3.84593e+01 6.35607e+01 -9.14811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51853e+04 -1.52635e+04 -1.26414e+05 3.16457e+04 -9.47680e+04 Temperature Pressure (bar) Constr. rmsd 3.02707e+02 2.22081e+01 1.96347e-04 DD step 7301499 load imb.: force 17.1% Step Time Lambda 7301500 146030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97122e+03 1.22969e+04 3.34747e+01 5.82848e+01 -9.13946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48064e+04 -1.52654e+04 -1.26107e+05 3.12729e+04 -9.48336e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 -5.48817e+01 1.82469e-04 DD step 7301999 load imb.: force 19.0% Step Time Lambda 7302000 146040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16140e+03 1.21664e+04 2.87304e+01 5.05355e+01 -9.10189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47805e+04 -1.52035e+04 -1.25596e+05 3.14230e+04 -9.41729e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 -1.50513e+01 1.92682e-04 DD step 7302499 load imb.: force 17.1% Step Time Lambda 7302500 146050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18117e+03 1.23271e+04 2.60173e+01 4.11857e+01 -9.09934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43753e+04 -1.52980e+04 -1.25091e+05 3.13060e+04 -9.37853e+04 Temperature Pressure (bar) Constr. rmsd 2.99457e+02 -3.00607e+01 1.90497e-04 DD step 7302999 load imb.: force 20.7% Step Time Lambda 7303000 146060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29562e+03 1.24261e+04 1.88280e+01 3.45663e+01 -9.09711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54548e+04 -1.53363e+04 -1.25987e+05 3.17886e+04 -9.41985e+04 Temperature Pressure (bar) Constr. rmsd 3.04073e+02 8.25195e+01 1.96544e-04 DD step 7303499 load imb.: force 17.3% Step Time Lambda 7303500 146070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97032e+03 1.22582e+04 2.56225e+01 6.06815e+01 -9.03284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47555e+04 -1.51167e+04 -1.24886e+05 3.20035e+04 -9.28823e+04 Temperature Pressure (bar) Constr. rmsd 3.06129e+02 4.55572e+00 1.98966e-04 DD step 7303999 load imb.: force 18.6% Step Time Lambda 7304000 146080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92822e+03 1.24542e+04 4.36160e+01 5.46222e+01 -9.07099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52909e+04 -1.53310e+04 -1.25851e+05 3.15964e+04 -9.42546e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 3.65117e+01 1.91797e-04 DD step 7304499 load imb.: force 17.6% Step Time Lambda 7304500 146090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09341e+03 1.23070e+04 3.15266e+01 6.87990e+01 -9.11199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53454e+04 -1.52422e+04 -1.26207e+05 3.14149e+04 -9.47919e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 -4.26672e+00 1.98646e-04 DD step 7304999 load imb.: force 22.2% Step Time Lambda 7305000 146100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03392e+03 1.21960e+04 3.39367e+01 5.25545e+01 -9.12562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50004e+04 -1.52579e+04 -1.26198e+05 3.11500e+04 -9.50480e+04 Temperature Pressure (bar) Constr. rmsd 2.97965e+02 4.60686e+01 1.95863e-04 DD step 7305499 load imb.: force 20.1% Step Time Lambda 7305500 146110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94219e+03 1.21829e+04 3.85367e+01 7.13479e+01 -9.10499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48423e+04 -1.52477e+04 -1.25905e+05 3.16520e+04 -9.42529e+04 Temperature Pressure (bar) Constr. rmsd 3.02766e+02 9.81586e+00 2.11240e-04 DD step 7305999 load imb.: force 22.7% Step Time Lambda 7306000 146120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05326e+03 1.23304e+04 4.35184e+01 8.03666e+01 -9.13635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45244e+04 -1.52184e+04 -1.25599e+05 3.19156e+04 -9.36831e+04 Temperature Pressure (bar) Constr. rmsd 3.05289e+02 -1.05815e+02 2.01891e-04 DD step 7306499 load imb.: force 22.3% Step Time Lambda 7306500 146130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27456e+03 1.23546e+04 3.48615e+01 6.19224e+01 -9.06483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48491e+04 -1.52645e+04 -1.25036e+05 3.12386e+04 -9.37974e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 -1.93282e+01 1.97984e-04 DD step 7306999 load imb.: force 20.0% Step Time Lambda 7307000 146140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05475e+03 1.21074e+04 2.75277e+01 6.01487e+01 -9.15597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47955e+04 -1.52302e+04 -1.26336e+05 3.10760e+04 -9.52596e+04 Temperature Pressure (bar) Constr. rmsd 2.97257e+02 6.57261e+01 1.94718e-04 DD step 7307499 load imb.: force 18.3% Step Time Lambda 7307500 146150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19255e+03 1.22579e+04 2.59188e+01 5.06131e+01 -9.10678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45840e+04 -1.53224e+04 -1.25447e+05 3.19589e+04 -9.34882e+04 Temperature Pressure (bar) Constr. rmsd 3.05703e+02 7.06562e+01 2.08111e-04 DD step 7307999 load imb.: force 19.9% Step Time Lambda 7308000 146160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35892e+03 1.22989e+04 2.26808e+01 6.01644e+01 -9.16406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51507e+04 -1.54061e+04 -1.26457e+05 3.18221e+04 -9.46346e+04 Temperature Pressure (bar) Constr. rmsd 3.04394e+02 5.73038e+01 1.98457e-04 DD step 7308499 load imb.: force 18.5% Step Time Lambda 7308500 146170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17347e+03 1.23166e+04 2.62444e+01 5.47512e+01 -9.12147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57085e+04 -1.54013e+04 -1.26753e+05 3.14813e+04 -9.52720e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 7.81150e+01 1.87909e-04 DD step 7308999 load imb.: force 17.4% Step Time Lambda 7309000 146180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08036e+03 1.22163e+04 2.18203e+01 6.50107e+01 -9.12042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47008e+04 -1.53541e+04 -1.25876e+05 3.18539e+04 -9.40218e+04 Temperature Pressure (bar) Constr. rmsd 3.04698e+02 2.96044e+01 2.08086e-04 DD step 7309499 load imb.: force 19.3% Step Time Lambda 7309500 146190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23294e+03 1.22323e+04 3.75640e+01 5.78581e+01 -9.12356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49636e+04 -1.52292e+04 -1.25868e+05 3.16044e+04 -9.42634e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 7.39476e+01 1.94991e-04 DD step 7309999 load imb.: force 19.1% Step Time Lambda 7310000 146200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09925e+03 1.21037e+04 2.71252e+01 6.74639e+01 -9.10002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51953e+04 -1.51563e+04 -1.26054e+05 3.13256e+04 -9.47287e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 5.14978e+01 1.97752e-04 DD step 7310499 load imb.: force 19.4% Step Time Lambda 7310500 146210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17569e+03 1.24411e+04 2.47901e+01 7.24510e+01 -9.10138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48883e+04 -1.52988e+04 -1.25487e+05 3.08466e+04 -9.46402e+04 Temperature Pressure (bar) Constr. rmsd 2.95063e+02 -1.33317e+02 1.89136e-04 DD step 7310999 load imb.: force 19.7% Step Time Lambda 7311000 146220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14722e+03 1.24326e+04 4.25129e+01 6.96678e+01 -9.12553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49395e+04 -1.52224e+04 -1.25725e+05 3.09814e+04 -9.47438e+04 Temperature Pressure (bar) Constr. rmsd 2.96352e+02 -1.08059e+02 2.08233e-04 DD step 7311499 load imb.: force 17.8% Step Time Lambda 7311500 146230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12880e+03 1.24233e+04 3.05853e+01 5.04448e+01 -9.10802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55143e+04 -1.53292e+04 -1.26290e+05 3.11593e+04 -9.51311e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 4.84526e+01 1.88503e-04 DD step 7311999 load imb.: force 19.2% Step Time Lambda 7312000 146240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96614e+03 1.25064e+04 2.90145e+01 6.15079e+01 -9.07722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51861e+04 -1.53190e+04 -1.25714e+05 3.17553e+04 -9.39589e+04 Temperature Pressure (bar) Constr. rmsd 3.03754e+02 -4.88090e+01 1.94087e-04 DD step 7312499 load imb.: force 19.3% Step Time Lambda 7312500 146250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78567e+03 1.22341e+04 2.93562e+01 4.86221e+01 -9.11005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46649e+04 -1.49343e+04 -1.25602e+05 3.15077e+04 -9.40942e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 -5.76755e+01 1.94624e-04 DD step 7312999 load imb.: force 23.1% Step Time Lambda 7313000 146260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04105e+03 1.21924e+04 3.49719e+01 6.56711e+01 -9.06904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48499e+04 -1.52412e+04 -1.25448e+05 3.17873e+04 -9.36602e+04 Temperature Pressure (bar) Constr. rmsd 3.04061e+02 6.66370e+01 2.01909e-04 DD step 7313499 load imb.: force 23.1% Step Time Lambda 7313500 146270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32661e+03 1.23002e+04 3.71806e+01 7.06245e+01 -9.04995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52338e+04 -1.53143e+04 -1.25313e+05 3.13635e+04 -9.39494e+04 Temperature Pressure (bar) Constr. rmsd 3.00007e+02 6.78338e+01 1.91960e-04 DD step 7313999 load imb.: force 18.2% Step Time Lambda 7314000 146280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96427e+03 1.23128e+04 2.88039e+01 4.83870e+01 -9.11896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47325e+04 -1.51617e+04 -1.25730e+05 3.16434e+04 -9.40861e+04 Temperature Pressure (bar) Constr. rmsd 3.02685e+02 -6.41161e+01 1.97511e-04 DD step 7314499 load imb.: force 17.0% Step Time Lambda 7314500 146290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96261e+03 1.26296e+04 1.69569e+01 7.71909e+01 -9.12097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57231e+04 -1.53648e+04 -1.26611e+05 3.13810e+04 -9.52303e+04 Temperature Pressure (bar) Constr. rmsd 3.00174e+02 -7.59814e+01 1.95676e-04 DD step 7314999 load imb.: force 18.4% Step Time Lambda 7315000 146300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08923e+03 1.22426e+04 2.04306e+01 7.81843e+01 -9.10844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45431e+04 -1.52853e+04 -1.25482e+05 3.10410e+04 -9.44413e+04 Temperature Pressure (bar) Constr. rmsd 2.96923e+02 4.07269e+01 1.93137e-04 DD step 7315499 load imb.: force 18.2% Step Time Lambda 7315500 146310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10698e+03 1.24331e+04 2.54083e+01 5.94247e+01 -9.09586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52647e+04 -1.53607e+04 -1.25959e+05 3.13645e+04 -9.45946e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 2.14982e+01 1.95148e-04 DD step 7315999 load imb.: force 17.4% Step Time Lambda 7316000 146320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96825e+03 1.24352e+04 2.72821e+01 6.94029e+01 -9.12058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50107e+04 -1.53747e+04 -1.26091e+05 3.15043e+04 -9.45866e+04 Temperature Pressure (bar) Constr. rmsd 3.01354e+02 4.01772e+00 1.99257e-04 DD step 7316499 load imb.: force 21.8% Step Time Lambda 7316500 146330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08467e+03 1.22154e+04 3.61338e+01 6.86200e+01 -9.04932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53130e+04 -1.52801e+04 -1.25681e+05 3.12822e+04 -9.43992e+04 Temperature Pressure (bar) Constr. rmsd 2.99230e+02 2.78982e+01 1.89244e-04 DD step 7316999 load imb.: force 18.3% Step Time Lambda 7317000 146340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09162e+03 1.21278e+04 3.88722e+01 5.43466e+01 -9.10201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44029e+04 -1.51974e+04 -1.25308e+05 3.12757e+04 -9.40319e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 -2.09220e+01 1.96661e-04 DD step 7317499 load imb.: force 21.2% Step Time Lambda 7317500 146350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91296e+03 1.22641e+04 3.48372e+01 4.65603e+01 -9.12569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39572e+04 -1.51384e+04 -1.25094e+05 3.19593e+04 -9.31348e+04 Temperature Pressure (bar) Constr. rmsd 3.05706e+02 1.11484e+01 1.89097e-04 DD step 7317999 load imb.: force 19.3% Step Time Lambda 7318000 146360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00320e+03 1.23869e+04 3.40126e+01 5.37240e+01 -9.13620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47623e+04 -1.52495e+04 -1.25896e+05 3.17425e+04 -9.41535e+04 Temperature Pressure (bar) Constr. rmsd 3.03633e+02 -2.41098e+00 1.98310e-04 DD step 7318499 load imb.: force 17.1% Step Time Lambda 7318500 146370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08722e+03 1.23096e+04 3.36065e+01 5.09396e+01 -9.07531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48288e+04 -1.53121e+04 -1.25413e+05 3.13761e+04 -9.40365e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 -2.01187e+01 1.98525e-04 DD step 7318999 load imb.: force 21.7% Step Time Lambda 7319000 146380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08048e+03 1.23854e+04 2.38327e+01 4.01190e+01 -9.12365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46736e+04 -1.51870e+04 -1.25567e+05 3.15831e+04 -9.39842e+04 Temperature Pressure (bar) Constr. rmsd 3.02107e+02 2.17915e+01 1.87979e-04 DD step 7319499 load imb.: force 18.2% Step Time Lambda 7319500 146390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96543e+03 1.23984e+04 4.23962e+01 5.53419e+01 -9.10681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55626e+04 -1.53125e+04 -1.26482e+05 3.13520e+04 -9.51297e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 -1.49979e+01 1.99575e-04 DD step 7319999 load imb.: force 21.7% Step Time Lambda 7320000 146400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99130e+03 1.23132e+04 4.96750e+01 7.20449e+01 -9.08560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51893e+04 -1.52677e+04 -1.25887e+05 3.14609e+04 -9.44258e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 1.31338e+01 1.96716e-04 DD step 7320499 load imb.: force 20.3% Step Time Lambda 7320500 146410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21532e+03 1.21347e+04 3.80266e+01 5.39214e+01 -9.08557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51568e+04 -1.52608e+04 -1.25831e+05 3.13137e+04 -9.45176e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 -3.56099e+01 1.81922e-04 DD step 7320999 load imb.: force 17.7% Step Time Lambda 7321000 146420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25679e+03 1.22723e+04 1.76045e+01 6.59401e+01 -9.08337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44554e+04 -1.53192e+04 -1.24996e+05 3.15156e+04 -9.34801e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 -7.06686e+01 2.01682e-04 DD step 7321499 load imb.: force 20.9% Step Time Lambda 7321500 146430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11244e+03 1.21526e+04 3.65958e+01 5.19993e+01 -9.08266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44828e+04 -1.52506e+04 -1.25206e+05 3.13109e+04 -9.38954e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 8.18639e+00 2.21310e-04 DD step 7321999 load imb.: force 20.3% Step Time Lambda 7322000 146440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06727e+03 1.23994e+04 2.64815e+01 7.13154e+01 -9.14495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45629e+04 -1.53441e+04 -1.25792e+05 3.19729e+04 -9.38192e+04 Temperature Pressure (bar) Constr. rmsd 3.05836e+02 -6.23126e+01 2.00585e-04 DD step 7322499 load imb.: force 20.3% Step Time Lambda 7322500 146450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23416e+03 1.23551e+04 5.18455e+01 5.53671e+01 -9.09184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47604e+04 -1.53784e+04 -1.25361e+05 3.15028e+04 -9.38580e+04 Temperature Pressure (bar) Constr. rmsd 3.01339e+02 9.14248e+01 1.99253e-04 DD step 7322999 load imb.: force 20.0% Step Time Lambda 7323000 146460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06208e+03 1.21064e+04 1.97130e+01 4.64856e+01 -9.13866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47056e+04 -1.52005e+04 -1.26058e+05 3.18153e+04 -9.42428e+04 Temperature Pressure (bar) Constr. rmsd 3.04329e+02 1.17456e+02 1.96069e-04 DD step 7323499 load imb.: force 19.1% Step Time Lambda 7323500 146470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37622e+03 1.23319e+04 4.07569e+01 8.15860e+01 -9.08935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50590e+04 -1.54612e+04 -1.25583e+05 3.16608e+04 -9.39226e+04 Temperature Pressure (bar) Constr. rmsd 3.02851e+02 1.45224e+02 1.95035e-04 DD step 7323999 load imb.: force 22.1% Step Time Lambda 7324000 146480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07571e+03 1.21427e+04 3.64996e+01 5.48915e+01 -9.09522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49286e+04 -1.52969e+04 -1.25868e+05 3.11039e+04 -9.47640e+04 Temperature Pressure (bar) Constr. rmsd 2.97524e+02 1.21989e+02 1.93470e-04 DD step 7324499 load imb.: force 23.0% Step Time Lambda 7324500 146490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04131e+03 1.25603e+04 4.19901e+01 7.33546e+01 -9.12750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52795e+04 -1.54889e+04 -1.26326e+05 3.14416e+04 -9.48848e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 2.25264e+01 1.99941e-04 DD step 7324999 load imb.: force 22.8% Step Time Lambda 7325000 146500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24714e+03 1.22251e+04 2.51458e+01 4.92104e+01 -9.08037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50730e+04 -1.53476e+04 -1.25678e+05 3.14577e+04 -9.42201e+04 Temperature Pressure (bar) Constr. rmsd 3.00908e+02 4.46791e+01 1.99083e-04 DD step 7325499 load imb.: force 18.0% Step Time Lambda 7325500 146510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10551e+03 1.22751e+04 5.65884e+01 5.78259e+01 -9.16488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39626e+04 -1.52428e+04 -1.25359e+05 3.17133e+04 -9.36459e+04 Temperature Pressure (bar) Constr. rmsd 3.03353e+02 -9.33862e+01 1.87627e-04 DD step 7325999 load imb.: force 19.9% Step Time Lambda 7326000 146520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14765e+03 1.22169e+04 3.42305e+01 6.37870e+01 -9.12370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45237e+04 -1.54010e+04 -1.25699e+05 3.06639e+04 -9.50351e+04 Temperature Pressure (bar) Constr. rmsd 2.93315e+02 1.56429e+01 1.79165e-04 DD step 7326499 load imb.: force 19.1% Step Time Lambda 7326500 146530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23671e+03 1.21625e+04 4.06462e+01 6.44149e+01 -9.10349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50524e+04 -1.53506e+04 -1.25934e+05 3.18354e+04 -9.40982e+04 Temperature Pressure (bar) Constr. rmsd 3.04521e+02 1.57167e+02 2.08433e-04 DD step 7326999 load imb.: force 20.0% Step Time Lambda 7327000 146540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97850e+03 1.22804e+04 3.25550e+01 5.89637e+01 -9.08830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51626e+04 -1.53319e+04 -1.26027e+05 3.12768e+04 -9.47503e+04 Temperature Pressure (bar) Constr. rmsd 2.99178e+02 4.08124e+01 2.01854e-04 DD step 7327499 load imb.: force 23.6% Step Time Lambda 7327500 146550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21366e+03 1.24519e+04 4.34981e+01 6.93206e+01 -9.12668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52099e+04 -1.53858e+04 -1.26084e+05 3.15034e+04 -9.45808e+04 Temperature Pressure (bar) Constr. rmsd 3.01346e+02 3.58138e+01 1.94464e-04 DD step 7327999 load imb.: force 19.0% Step Time Lambda 7328000 146560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26256e+03 1.22947e+04 2.60587e+01 5.75606e+01 -9.13981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54218e+04 -1.54314e+04 -1.26610e+05 3.08699e+04 -9.57406e+04 Temperature Pressure (bar) Constr. rmsd 2.95286e+02 -5.18620e+01 1.84917e-04 DD step 7328499 load imb.: force 19.5% Step Time Lambda 7328500 146570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90951e+03 1.21986e+04 4.45611e+01 6.02617e+01 -9.09289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46372e+04 -1.51633e+04 -1.25516e+05 3.13039e+04 -9.42125e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 -4.72493e+01 1.99189e-04 DD step 7328999 load imb.: force 17.6% Step Time Lambda 7329000 146580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98735e+03 1.25086e+04 3.26609e+01 5.35991e+01 -9.08979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48982e+04 -1.54831e+04 -1.25697e+05 3.16020e+04 -9.40949e+04 Temperature Pressure (bar) Constr. rmsd 3.02289e+02 -1.06473e+01 2.01369e-04 DD step 7329499 load imb.: force 23.2% Step Time Lambda 7329500 146590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08428e+03 1.23943e+04 2.33662e+01 4.28688e+01 -9.12033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47902e+04 -1.53242e+04 -1.25773e+05 3.16717e+04 -9.41012e+04 Temperature Pressure (bar) Constr. rmsd 3.02955e+02 -2.69749e+00 1.89789e-04 DD step 7329999 load imb.: force 20.9% Step Time Lambda 7330000 146600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86171e+03 1.22902e+04 3.79186e+01 6.31677e+01 -9.10507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49656e+04 -1.53924e+04 -1.26156e+05 3.15871e+04 -9.45686e+04 Temperature Pressure (bar) Constr. rmsd 3.02146e+02 7.02154e+01 1.94470e-04 DD step 7330499 load imb.: force 18.7% Step Time Lambda 7330500 146610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01324e+03 1.22645e+04 1.78473e+01 5.16415e+01 -9.17025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49125e+04 -1.52671e+04 -1.26535e+05 3.13466e+04 -9.51883e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 -1.08846e+01 1.98167e-04 DD step 7330999 load imb.: force 22.1% Step Time Lambda 7331000 146620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25328e+03 1.22529e+04 3.29631e+01 7.98778e+01 -9.11880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47804e+04 -1.53407e+04 -1.25690e+05 3.10480e+04 -9.46422e+04 Temperature Pressure (bar) Constr. rmsd 2.96989e+02 4.02769e+01 1.86275e-04 DD step 7331499 load imb.: force 17.9% Step Time Lambda 7331500 146630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97576e+03 1.23927e+04 2.75299e+01 7.18130e+01 -9.09695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53907e+04 -1.52523e+04 -1.26145e+05 3.16137e+04 -9.45311e+04 Temperature Pressure (bar) Constr. rmsd 3.02400e+02 -8.46456e+00 1.93262e-04 DD step 7331999 load imb.: force 18.1% Step Time Lambda 7332000 146640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87698e+03 1.21707e+04 3.18418e+01 4.75818e+01 -9.10272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46432e+04 -1.53032e+04 -1.25847e+05 3.11577e+04 -9.46889e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 1.37319e+01 1.90392e-04 DD step 7332499 load imb.: force 19.9% Step Time Lambda 7332500 146650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85894e+03 1.23359e+04 3.80576e+01 7.23089e+01 -9.09410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51564e+04 -1.52884e+04 -1.26081e+05 3.10503e+04 -9.50303e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 -3.82324e+01 1.89981e-04 DD step 7332999 load imb.: force 18.2% Step Time Lambda 7333000 146660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27696e+03 1.20013e+04 2.96904e+01 7.43942e+01 -9.17732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43283e+04 -1.52146e+04 -1.25934e+05 3.14753e+04 -9.44585e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 5.17291e+01 2.12536e-04 DD step 7333499 load imb.: force 18.9% Step Time Lambda 7333500 146670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20937e+03 1.23499e+04 3.52118e+01 5.86342e+01 -9.06758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54147e+04 -1.53766e+04 -1.25814e+05 3.13151e+04 -9.44989e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 8.02206e+01 1.99066e-04 DD step 7333999 load imb.: force 20.2% Step Time Lambda 7334000 146680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11676e+03 1.21456e+04 2.70634e+01 6.65906e+01 -9.11558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46798e+04 -1.53246e+04 -1.25804e+05 3.19997e+04 -9.38045e+04 Temperature Pressure (bar) Constr. rmsd 3.06092e+02 -2.36454e+00 2.05378e-04 DD step 7334499 load imb.: force 15.4% Step Time Lambda 7334500 146690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08701e+03 1.23792e+04 2.42333e+01 7.63251e+01 -9.07160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50533e+04 -1.52620e+04 -1.25464e+05 3.17492e+04 -9.37152e+04 Temperature Pressure (bar) Constr. rmsd 3.03697e+02 -8.89172e+00 1.99006e-04 DD step 7334999 load imb.: force 20.8% Step Time Lambda 7335000 146700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02897e+03 1.24416e+04 3.73926e+01 4.88189e+01 -9.12650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51676e+04 -1.53329e+04 -1.26209e+05 3.15211e+04 -9.46875e+04 Temperature Pressure (bar) Constr. rmsd 3.01515e+02 2.09585e+01 2.00558e-04 DD step 7335499 load imb.: force 20.1% Step Time Lambda 7335500 146710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91046e+03 1.24536e+04 2.98894e+01 5.45542e+01 -9.06815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49573e+04 -1.53676e+04 -1.25558e+05 3.12022e+04 -9.43558e+04 Temperature Pressure (bar) Constr. rmsd 2.98464e+02 -2.17093e+01 1.93428e-04 DD step 7335999 load imb.: force 21.6% Step Time Lambda 7336000 146720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00943e+03 1.23489e+04 3.79296e+01 4.95628e+01 -9.06614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51790e+04 -1.54401e+04 -1.25835e+05 3.15400e+04 -9.42946e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 -2.06107e+00 1.86678e-04 DD step 7336499 load imb.: force 21.1% Step Time Lambda 7336500 146730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00922e+03 1.21632e+04 3.07654e+01 5.45740e+01 -9.11998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42469e+04 -1.52775e+04 -1.25466e+05 3.14561e+04 -9.40103e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 4.72990e+01 1.93066e-04 DD step 7336999 load imb.: force 20.0% Step Time Lambda 7337000 146740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23113e+03 1.22319e+04 2.64636e+01 7.23321e+01 -9.12776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50220e+04 -1.53242e+04 -1.26062e+05 3.16940e+04 -9.43680e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 -1.65807e+01 2.02053e-04 DD step 7337499 load imb.: force 17.5% Step Time Lambda 7337500 146750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04702e+03 1.21415e+04 3.16010e+01 5.81426e+01 -9.17564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42642e+04 -1.52831e+04 -1.26025e+05 3.13248e+04 -9.47006e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -4.13500e+01 1.95646e-04 DD step 7337999 load imb.: force 23.5% Step Time Lambda 7338000 146760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16190e+03 1.19331e+04 3.39612e+01 5.53895e+01 -9.11414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52191e+04 -1.52885e+04 -1.26465e+05 3.13558e+04 -9.51089e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 6.63382e+01 2.02049e-04 DD step 7338499 load imb.: force 24.4% Step Time Lambda 7338500 146770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03736e+03 1.21698e+04 1.81113e+01 4.29143e+01 -9.10492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45739e+04 -1.51434e+04 -1.25498e+05 3.09757e+04 -9.45228e+04 Temperature Pressure (bar) Constr. rmsd 2.96297e+02 -4.25008e+01 1.97238e-04 DD step 7338999 load imb.: force 16.7% Step Time Lambda 7339000 146780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09217e+03 1.22698e+04 1.64104e+01 4.84055e+01 -9.11897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46799e+04 -1.53484e+04 -1.25791e+05 3.15139e+04 -9.42773e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 -5.65792e+00 1.95790e-04 DD step 7339499 load imb.: force 17.8% Step Time Lambda 7339500 146790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01350e+03 1.22866e+04 3.05280e+01 7.08706e+01 -9.11524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45898e+04 -1.52005e+04 -1.25541e+05 3.12826e+04 -9.42586e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 -3.66931e+01 2.01469e-04 DD step 7339999 load imb.: force 20.5% Step Time Lambda 7340000 146800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01347e+03 1.23300e+04 2.63234e+01 5.61228e+01 -9.12437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49652e+04 -1.53255e+04 -1.26108e+05 3.10662e+04 -9.50423e+04 Temperature Pressure (bar) Constr. rmsd 2.97164e+02 -2.61956e+01 1.93476e-04 DD step 7340499 load imb.: force 16.9% Step Time Lambda 7340500 146810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06750e+03 1.22200e+04 3.82077e+01 4.82201e+01 -9.09169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48301e+04 -1.52858e+04 -1.25659e+05 3.10278e+04 -9.46311e+04 Temperature Pressure (bar) Constr. rmsd 2.96796e+02 7.57027e+01 2.00840e-04 DD step 7340999 load imb.: force 18.8% Step Time Lambda 7341000 146820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14022e+03 1.20768e+04 4.33940e+01 7.39096e+01 -9.19108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49358e+04 -1.54509e+04 -1.26963e+05 3.11502e+04 -9.58129e+04 Temperature Pressure (bar) Constr. rmsd 2.97967e+02 -6.81478e+01 1.91600e-04 DD step 7341499 load imb.: force 18.8% Step Time Lambda 7341500 146830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14646e+03 1.22000e+04 2.92299e+01 5.67761e+01 -9.16574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47417e+04 -1.51838e+04 -1.26150e+05 3.15839e+04 -9.45664e+04 Temperature Pressure (bar) Constr. rmsd 3.02116e+02 2.74026e+01 1.95157e-04 DD step 7341999 load imb.: force 19.5% Step Time Lambda 7342000 146840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04958e+03 1.20900e+04 2.86501e+01 7.06838e+01 -9.11319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38521e+04 -1.51877e+04 -1.24933e+05 3.12540e+04 -9.36788e+04 Temperature Pressure (bar) Constr. rmsd 2.98960e+02 3.76906e+01 2.02211e-04 DD step 7342499 load imb.: force 18.4% Step Time Lambda 7342500 146850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20133e+03 1.22153e+04 2.35063e+01 6.57513e+01 -9.10744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55085e+04 -1.53724e+04 -1.26449e+05 3.10856e+04 -9.53638e+04 Temperature Pressure (bar) Constr. rmsd 2.97349e+02 -3.78341e+01 2.00128e-04 DD step 7342999 load imb.: force 17.9% Step Time Lambda 7343000 146860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00755e+03 1.23030e+04 2.24451e+01 5.28037e+01 -9.12807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49904e+04 -1.53348e+04 -1.26220e+05 3.12246e+04 -9.49955e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 -1.72088e+01 2.03656e-04 DD step 7343499 load imb.: force 21.4% Step Time Lambda 7343500 146870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21001e+03 1.21149e+04 4.95190e+01 4.98647e+01 -9.10476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58122e+04 -1.53622e+04 -1.26798e+05 3.14031e+04 -9.53946e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 3.75255e+01 1.99675e-04 DD step 7343999 load imb.: force 21.4% Step Time Lambda 7344000 146880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08044e+03 1.23660e+04 3.74813e+01 8.57449e+01 -9.09263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50422e+04 -1.53687e+04 -1.25767e+05 3.07614e+04 -9.50061e+04 Temperature Pressure (bar) Constr. rmsd 2.94248e+02 -4.03034e+00 1.88780e-04 DD step 7344499 load imb.: force 22.7% Step Time Lambda 7344500 146890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07772e+03 1.21547e+04 3.21087e+01 5.69060e+01 -9.13196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49852e+04 -1.52413e+04 -1.26225e+05 3.13885e+04 -9.48362e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 3.70164e+01 2.02507e-04 DD step 7344999 load imb.: force 19.5% Step Time Lambda 7345000 146900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92706e+03 1.21396e+04 3.55759e+01 6.91842e+01 -9.16439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45889e+04 -1.52584e+04 -1.26320e+05 3.09708e+04 -9.53490e+04 Temperature Pressure (bar) Constr. rmsd 2.96251e+02 -7.52640e+01 1.79690e-04 DD step 7345499 load imb.: force 23.8% Step Time Lambda 7345500 146910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10582e+03 1.22216e+04 2.79772e+01 3.61092e+01 -9.07576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44141e+04 -1.51474e+04 -1.24928e+05 3.15947e+04 -9.33330e+04 Temperature Pressure (bar) Constr. rmsd 3.02219e+02 3.40022e+01 1.98747e-04 DD step 7345999 load imb.: force 19.6% Step Time Lambda 7346000 146920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21720e+03 1.21459e+04 3.87046e+01 8.47062e+01 -9.15170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52192e+04 -1.53672e+04 -1.26617e+05 3.13099e+04 -9.53069e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 1.30473e+01 1.87242e-04 DD step 7346499 load imb.: force 17.4% Step Time Lambda 7346500 146930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00794e+03 1.21750e+04 2.40876e+01 4.26011e+01 -9.13031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44340e+04 -1.52968e+04 -1.25784e+05 3.10847e+04 -9.46995e+04 Temperature Pressure (bar) Constr. rmsd 2.97341e+02 -1.04583e+02 1.86912e-04 DD step 7346999 load imb.: force 19.8% Step Time Lambda 7347000 146940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02371e+03 1.22533e+04 2.42005e+01 6.26501e+01 -9.08386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45862e+04 -1.51263e+04 -1.25187e+05 3.14271e+04 -9.37602e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 -2.14596e+01 1.91636e-04 DD step 7347499 load imb.: force 18.6% Step Time Lambda 7347500 146950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18618e+03 1.22908e+04 1.82394e+01 4.45095e+01 -9.08016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47839e+04 -1.51909e+04 -1.25237e+05 3.17940e+04 -9.34427e+04 Temperature Pressure (bar) Constr. rmsd 3.04125e+02 2.54554e+01 1.99863e-04 DD step 7347999 load imb.: force 19.7% Step Time Lambda 7348000 146960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29148e+03 1.22733e+04 3.35176e+01 7.78419e+01 -9.11392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47921e+04 -1.54414e+04 -1.25696e+05 3.13030e+04 -9.43935e+04 Temperature Pressure (bar) Constr. rmsd 2.99428e+02 -7.54397e+01 1.97824e-04 DD step 7348499 load imb.: force 20.9% Step Time Lambda 7348500 146970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01914e+03 1.25098e+04 1.34301e+01 6.27620e+01 -9.09897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52589e+04 -1.54458e+04 -1.26089e+05 3.14818e+04 -9.46075e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 2.91347e+01 1.93812e-04 DD step 7348999 load imb.: force 25.6% Step Time Lambda 7349000 146980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96715e+03 1.23776e+04 2.52482e+01 4.49685e+01 -9.09513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49890e+04 -1.53572e+04 -1.25883e+05 3.14224e+04 -9.44602e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 5.54531e+01 1.90211e-04 DD step 7349499 load imb.: force 20.6% Step Time Lambda 7349500 146990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02252e+03 1.23905e+04 2.91631e+01 6.19435e+01 -9.11620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53922e+04 -1.52987e+04 -1.26349e+05 3.13509e+04 -9.49978e+04 Temperature Pressure (bar) Constr. rmsd 2.99887e+02 3.50992e+01 2.01735e-04 DD step 7349999 load imb.: force 18.4% Step Time Lambda 7350000 147000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07303e+03 1.20871e+04 2.46357e+01 4.84071e+01 -9.10662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45146e+04 -1.52946e+04 -1.25642e+05 3.08292e+04 -9.48130e+04 Temperature Pressure (bar) Constr. rmsd 2.94897e+02 -4.90443e+01 1.91131e-04 DD step 7350499 load imb.: force 19.1% Step Time Lambda 7350500 147010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08956e+03 1.24725e+04 3.16550e+01 6.45504e+01 -9.10543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59364e+04 -1.54871e+04 -1.26819e+05 3.14911e+04 -9.53283e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 9.07160e+01 1.94556e-04 DD step 7350999 load imb.: force 19.4% Step Time Lambda 7351000 147020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10579e+03 1.21514e+04 2.67339e+01 6.43729e+01 -9.09785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48221e+04 -1.52879e+04 -1.25740e+05 3.12312e+04 -9.45091e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 5.89938e+01 1.93109e-04 DD step 7351499 load imb.: force 23.7% Step Time Lambda 7351500 147030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99670e+03 1.23138e+04 2.59510e+01 7.65186e+01 -9.13101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45825e+04 -1.52282e+04 -1.25708e+05 3.14989e+04 -9.42089e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 -3.82296e+00 1.91374e-04 DD step 7351999 load imb.: force 19.1% Step Time Lambda 7352000 147040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23374e+03 1.21469e+04 2.35960e+01 7.21923e+01 -9.10292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51039e+04 -1.52290e+04 -1.25886e+05 3.11071e+04 -9.47785e+04 Temperature Pressure (bar) Constr. rmsd 2.97554e+02 7.81390e+01 2.00972e-04 DD step 7352499 load imb.: force 22.0% Step Time Lambda 7352500 147050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23832e+03 1.21742e+04 2.19446e+01 4.73865e+01 -9.15429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42660e+04 -1.52860e+04 -1.25613e+05 3.12187e+04 -9.43944e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 3.20654e+01 1.96973e-04 DD step 7352999 load imb.: force 19.1% Step Time Lambda 7353000 147060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99237e+03 1.22648e+04 3.67433e+01 5.86669e+01 -9.08659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44607e+04 -1.52404e+04 -1.25214e+05 3.11947e+04 -9.40198e+04 Temperature Pressure (bar) Constr. rmsd 2.98393e+02 -1.37686e+01 1.92983e-04 DD step 7353499 load imb.: force 21.3% Step Time Lambda 7353500 147070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98096e+03 1.22764e+04 3.05640e+01 6.28732e+01 -9.09085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47293e+04 -1.52399e+04 -1.25527e+05 3.17528e+04 -9.37742e+04 Temperature Pressure (bar) Constr. rmsd 3.03731e+02 -1.08578e+01 1.98270e-04 DD step 7353999 load imb.: force 20.9% Step Time Lambda 7354000 147080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90878e+03 1.22035e+04 3.43706e+01 3.09278e+01 -9.10160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47759e+04 -1.51659e+04 -1.25780e+05 3.14289e+04 -9.43514e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 1.13112e+01 1.86215e-04 DD step 7354499 load imb.: force 17.3% Step Time Lambda 7354500 147090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83281e+03 1.20185e+04 3.01373e+01 6.13282e+01 -9.07961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47559e+04 -1.51000e+04 -1.25709e+05 3.15279e+04 -9.41813e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 -1.62537e+01 1.91727e-04 DD step 7354999 load imb.: force 18.5% Step Time Lambda 7355000 147100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85147e+03 1.21018e+04 3.86810e+01 5.20002e+01 -9.11983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46944e+04 -1.52486e+04 -1.26097e+05 3.14268e+04 -9.46705e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 8.79895e+00 2.11107e-04 DD step 7355499 load imb.: force 22.0% Step Time Lambda 7355500 147110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04639e+03 1.21682e+04 2.47089e+01 6.44124e+01 -9.10559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50582e+04 -1.53316e+04 -1.26142e+05 3.15629e+04 -9.45792e+04 Temperature Pressure (bar) Constr. rmsd 3.01915e+02 1.76301e+01 2.15817e-04 DD step 7355999 load imb.: force 18.7% Step Time Lambda 7356000 147120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09604e+03 1.22266e+04 2.60947e+01 7.28605e+01 -9.17270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44239e+04 -1.51420e+04 -1.25871e+05 3.14204e+04 -9.44510e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 -1.05344e+02 1.92184e-04 DD step 7356499 load imb.: force 19.4% Step Time Lambda 7356500 147130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06564e+03 1.22555e+04 2.49936e+01 5.76781e+01 -9.09708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51123e+04 -1.51217e+04 -1.25801e+05 3.15184e+04 -9.42824e+04 Temperature Pressure (bar) Constr. rmsd 3.01489e+02 -2.04583e+01 1.97960e-04 DD step 7356999 load imb.: force 20.8% Step Time Lambda 7357000 147140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06196e+03 1.21308e+04 2.54283e+01 4.42033e+01 -9.16363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46799e+04 -1.51895e+04 -1.26243e+05 3.11222e+04 -9.51211e+04 Temperature Pressure (bar) Constr. rmsd 2.97699e+02 5.09481e+01 1.97955e-04 DD step 7357499 load imb.: force 18.8% Step Time Lambda 7357500 147150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09105e+03 1.22379e+04 3.01869e+01 5.82976e+01 -9.14045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43224e+04 -1.52810e+04 -1.25591e+05 3.16322e+04 -9.39584e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 1.05736e+01 2.02385e-04 DD step 7357999 load imb.: force 17.9% Step Time Lambda 7358000 147160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30678e+03 1.23137e+04 3.03199e+01 7.41326e+01 -9.13138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47931e+04 -1.53211e+04 -1.25703e+05 3.10019e+04 -9.47011e+04 Temperature Pressure (bar) Constr. rmsd 2.96548e+02 -3.32574e+01 1.91578e-04 DD step 7358499 load imb.: force 16.7% Step Time Lambda 7358500 147170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05205e+03 1.20528e+04 2.98343e+01 7.26424e+01 -9.12200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41112e+04 -1.50467e+04 -1.25171e+05 3.15681e+04 -9.36025e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 -2.42582e-01 1.90224e-04 DD step 7358999 load imb.: force 23.1% Step Time Lambda 7359000 147180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02375e+03 1.23810e+04 2.65094e+01 9.10893e+01 -9.16590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47149e+04 -1.53188e+04 -1.26170e+05 3.10853e+04 -9.50851e+04 Temperature Pressure (bar) Constr. rmsd 2.97346e+02 -6.10522e+01 1.98848e-04 DD step 7359499 load imb.: force 18.2% Step Time Lambda 7359500 147190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98676e+03 1.22340e+04 2.03336e+01 8.34745e+01 -9.09045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45795e+04 -1.52066e+04 -1.25366e+05 3.13391e+04 -9.40270e+04 Temperature Pressure (bar) Constr. rmsd 2.99774e+02 -7.50798e+01 1.87877e-04 DD step 7359999 load imb.: force 22.2% Step Time Lambda 7360000 147200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25690e+03 1.21228e+04 2.41590e+01 7.07430e+01 -9.13163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36186e+04 -1.52539e+04 -1.24714e+05 3.11173e+04 -9.35969e+04 Temperature Pressure (bar) Constr. rmsd 2.97652e+02 -8.82155e+01 1.93242e-04 DD step 7360499 load imb.: force 18.4% Step Time Lambda 7360500 147210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27442e+03 1.21759e+04 1.91485e+01 6.88298e+01 -9.12804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45408e+04 -1.52657e+04 -1.25549e+05 3.11591e+04 -9.43896e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 -4.63643e+01 1.89587e-04 DD step 7360999 load imb.: force 23.2% Step Time Lambda 7361000 147220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98105e+03 1.23083e+04 2.09491e+01 9.23969e+01 -9.10586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45495e+04 -1.51453e+04 -1.25351e+05 3.14915e+04 -9.38591e+04 Temperature Pressure (bar) Constr. rmsd 3.01232e+02 1.07815e+02 1.95682e-04 DD step 7361499 load imb.: force 19.4% Step Time Lambda 7361500 147230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98713e+03 1.21666e+04 2.70808e+01 5.61957e+01 -9.09618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46643e+04 -1.53144e+04 -1.25704e+05 3.14891e+04 -9.42144e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 -5.72513e+01 1.94419e-04 DD step 7361999 load imb.: force 17.7% Step Time Lambda 7362000 147240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13643e+03 1.21336e+04 2.73342e+01 6.68548e+01 -9.06868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50184e+04 -1.52593e+04 -1.25600e+05 3.12364e+04 -9.43639e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 9.03355e+01 1.87955e-04 DD step 7362499 load imb.: force 19.6% Step Time Lambda 7362500 147250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77287e+03 1.21947e+04 1.65586e+01 9.90447e+01 -9.09952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44862e+04 -1.52652e+04 -1.25663e+05 3.14057e+04 -9.42576e+04 Temperature Pressure (bar) Constr. rmsd 3.00411e+02 -3.66278e+01 2.07145e-04 DD step 7362999 load imb.: force 26.1% Step Time Lambda 7363000 147260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94909e+03 1.22052e+04 1.97202e+01 5.74249e+01 -9.06778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52342e+04 -1.52093e+04 -1.25890e+05 3.15288e+04 -9.43610e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 6.78526e+01 2.09663e-04 DD step 7363499 load imb.: force 20.3% Step Time Lambda 7363500 147270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98373e+03 1.23346e+04 2.86061e+01 6.52692e+01 -9.10348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47066e+04 -1.54147e+04 -1.25744e+05 3.20621e+04 -9.36818e+04 Temperature Pressure (bar) Constr. rmsd 3.06690e+02 -7.17438e+01 1.91100e-04 DD step 7363999 load imb.: force 20.3% Step Time Lambda 7364000 147280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95169e+03 1.23134e+04 2.48760e+01 8.05407e+01 -9.11738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45576e+04 -1.52149e+04 -1.25576e+05 3.13796e+04 -9.41962e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 -6.71100e+01 1.96417e-04 DD step 7364499 load imb.: force 19.5% Step Time Lambda 7364500 147290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04932e+03 1.20759e+04 3.23091e+01 4.45158e+01 -9.14059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49897e+04 -1.51498e+04 -1.26343e+05 3.09878e+04 -9.53556e+04 Temperature Pressure (bar) Constr. rmsd 2.96413e+02 4.20625e+01 1.97591e-04 DD step 7364999 load imb.: force 21.1% Step Time Lambda 7365000 147300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02653e+03 1.24951e+04 2.12436e+01 6.28694e+01 -9.17545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49760e+04 -1.51474e+04 -1.26272e+05 3.11719e+04 -9.51003e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 -7.21783e+01 2.06351e-04 DD step 7365499 load imb.: force 17.3% Step Time Lambda 7365500 147310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90959e+03 1.23924e+04 2.19312e+01 5.23405e+01 -9.05718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45847e+04 -1.53620e+04 -1.25142e+05 3.14468e+04 -9.36954e+04 Temperature Pressure (bar) Constr. rmsd 3.00804e+02 2.46233e+01 1.87082e-04 DD step 7365999 load imb.: force 20.5% Step Time Lambda 7366000 147320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06758e+03 1.21445e+04 2.79752e+01 5.25108e+01 -9.09616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49529e+04 -1.51156e+04 -1.25738e+05 3.15740e+04 -9.41636e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 1.40658e+02 1.91321e-04 DD step 7366499 load imb.: force 18.8% Step Time Lambda 7366500 147330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90045e+03 1.21886e+04 2.86363e+01 7.29630e+01 -9.10096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49029e+04 -1.51961e+04 -1.25918e+05 3.14054e+04 -9.45126e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 7.90674e+00 1.89018e-04 DD step 7366999 load imb.: force 19.7% Step Time Lambda 7367000 147340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01942e+03 1.21749e+04 3.73002e+01 4.41133e+01 -9.10511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49370e+04 -1.51219e+04 -1.25834e+05 3.17016e+04 -9.41326e+04 Temperature Pressure (bar) Constr. rmsd 3.03241e+02 -9.82925e+00 2.02739e-04 DD step 7367499 load imb.: force 19.2% Step Time Lambda 7367500 147350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86773e+03 1.21701e+04 2.27811e+01 6.45433e+01 -9.10294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46426e+04 -1.51174e+04 -1.25664e+05 3.11723e+04 -9.44920e+04 Temperature Pressure (bar) Constr. rmsd 2.98178e+02 2.40246e+01 1.89177e-04 DD step 7367999 load imb.: force 18.9% Step Time Lambda 7368000 147360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07191e+03 1.20849e+04 2.42110e+01 6.98347e+01 -9.13600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50719e+04 -1.51169e+04 -1.26298e+05 3.15808e+04 -9.47171e+04 Temperature Pressure (bar) Constr. rmsd 3.02085e+02 -1.99696e+01 1.97695e-04 DD step 7368499 load imb.: force 21.1% Step Time Lambda 7368500 147370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05057e+03 1.23607e+04 2.65197e+01 6.24558e+01 -9.15451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49556e+04 -1.53819e+04 -1.26382e+05 3.12339e+04 -9.51485e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 -5.86320e+01 1.95502e-04 DD step 7368999 load imb.: force 25.0% Step Time Lambda 7369000 147380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98966e+03 1.21733e+04 2.47981e+01 7.01864e+01 -9.11515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46098e+04 -1.52182e+04 -1.25721e+05 3.10486e+04 -9.46729e+04 Temperature Pressure (bar) Constr. rmsd 2.96995e+02 -8.49434e+00 2.11594e-04 DD step 7369499 load imb.: force 22.3% Step Time Lambda 7369500 147390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19743e+03 1.21281e+04 2.96935e+01 6.23984e+01 -9.09205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47658e+04 -1.52701e+04 -1.25539e+05 3.12122e+04 -9.43267e+04 Temperature Pressure (bar) Constr. rmsd 2.98560e+02 -4.57287e+01 1.94654e-04 DD step 7369999 load imb.: force 24.1% Step Time Lambda 7370000 147400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01571e+03 1.21568e+04 2.45540e+01 6.57208e+01 -9.05273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49658e+04 -1.53067e+04 -1.25537e+05 3.12046e+04 -9.43323e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 9.33153e+01 1.85099e-04 DD step 7370499 load imb.: force 19.8% Step Time Lambda 7370500 147410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97985e+03 1.20652e+04 2.68752e+01 5.84279e+01 -9.03352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40392e+04 -1.51004e+04 -1.24345e+05 3.16351e+04 -9.27094e+04 Temperature Pressure (bar) Constr. rmsd 3.02605e+02 -6.69431e+01 1.96687e-04 DD step 7370999 load imb.: force 19.0% Step Time Lambda 7371000 147420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01572e+03 1.24546e+04 3.56054e+01 5.91611e+01 -9.11689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54105e+04 -1.54347e+04 -1.26449e+05 3.10495e+04 -9.53996e+04 Temperature Pressure (bar) Constr. rmsd 2.97004e+02 -5.37051e+01 1.87604e-04 DD step 7371499 load imb.: force 21.9% Step Time Lambda 7371500 147430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06733e+03 1.21513e+04 3.22443e+01 5.60394e+01 -9.12540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43697e+04 -1.52182e+04 -1.25535e+05 3.14941e+04 -9.40410e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 6.81017e+01 1.98147e-04 DD step 7371999 load imb.: force 17.6% Step Time Lambda 7372000 147440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05515e+03 1.22835e+04 1.33596e+01 5.62937e+01 -9.12595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48265e+04 -1.51997e+04 -1.25877e+05 3.13960e+04 -9.44814e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 -1.89066e+01 1.98891e-04 DD step 7372499 load imb.: force 19.1% Step Time Lambda 7372500 147450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05492e+03 1.19381e+04 3.48715e+01 8.73231e+01 -9.09782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46429e+04 -1.51710e+04 -1.25677e+05 3.18704e+04 -9.38065e+04 Temperature Pressure (bar) Constr. rmsd 3.04856e+02 -1.84642e+01 2.01007e-04 DD step 7372999 load imb.: force 18.5% Step Time Lambda 7373000 147460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14277e+03 1.24397e+04 3.11015e+01 5.82099e+01 -9.10155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51445e+04 -1.54767e+04 -1.25965e+05 3.11503e+04 -9.48148e+04 Temperature Pressure (bar) Constr. rmsd 2.97968e+02 7.68797e+01 1.95584e-04 DD step 7373499 load imb.: force 22.3% Step Time Lambda 7373500 147470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98614e+03 1.23692e+04 2.17753e+01 6.53711e+01 -9.08190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52669e+04 -1.54104e+04 -1.26054e+05 3.09395e+04 -9.51144e+04 Temperature Pressure (bar) Constr. rmsd 2.95952e+02 -2.10605e+01 1.87362e-04 DD step 7373999 load imb.: force 25.0% Step Time Lambda 7374000 147480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06340e+03 1.23853e+04 3.49292e+01 7.35496e+01 -9.14065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46826e+04 -1.53618e+04 -1.25894e+05 3.17158e+04 -9.41779e+04 Temperature Pressure (bar) Constr. rmsd 3.03377e+02 5.43405e+01 1.97857e-04 DD step 7374499 load imb.: force 20.9% Step Time Lambda 7374500 147490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91483e+03 1.21329e+04 3.24991e+01 4.19196e+01 -9.06184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44469e+04 -1.51188e+04 -1.25062e+05 3.12721e+04 -9.37899e+04 Temperature Pressure (bar) Constr. rmsd 2.99133e+02 1.16723e+02 1.92146e-04 DD step 7374999 load imb.: force 20.8% Step Time Lambda 7375000 147500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09897e+03 1.24245e+04 2.00470e+01 7.71866e+01 -9.14372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49020e+04 -1.52395e+04 -1.25958e+05 3.13558e+04 -9.46023e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 -4.88030e+01 1.98248e-04 DD step 7375499 load imb.: force 21.1% Step Time Lambda 7375500 147510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09342e+03 1.22720e+04 3.11176e+01 6.20381e+01 -9.05054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45390e+04 -1.51662e+04 -1.24752e+05 3.11540e+04 -9.35981e+04 Temperature Pressure (bar) Constr. rmsd 2.98003e+02 -4.22159e+01 1.95233e-04 DD step 7375999 load imb.: force 20.9% Step Time Lambda 7376000 147520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13340e+03 1.25357e+04 2.17655e+01 6.14885e+01 -9.04689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51008e+04 -1.53946e+04 -1.25212e+05 3.12504e+04 -9.39615e+04 Temperature Pressure (bar) Constr. rmsd 2.98926e+02 -2.95810e+01 1.96343e-04 DD step 7376499 load imb.: force 21.3% Step Time Lambda 7376500 147530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19194e+03 1.22806e+04 1.88850e+01 6.17694e+01 -9.10075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52511e+04 -1.52424e+04 -1.25948e+05 3.12540e+04 -9.46938e+04 Temperature Pressure (bar) Constr. rmsd 2.98960e+02 7.90944e+00 2.00071e-04 DD step 7376999 load imb.: force 20.7% Step Time Lambda 7377000 147540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00950e+03 1.24228e+04 2.09968e+01 5.71581e+01 -9.09425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48209e+04 -1.52705e+04 -1.25523e+05 3.13234e+04 -9.42000e+04 Temperature Pressure (bar) Constr. rmsd 2.99624e+02 2.74821e+01 1.98751e-04 DD step 7377499 load imb.: force 18.1% Step Time Lambda 7377500 147550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94911e+03 1.21698e+04 1.71561e+01 6.56441e+01 -9.05418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50511e+04 -1.52322e+04 -1.25623e+05 3.11087e+04 -9.45147e+04 Temperature Pressure (bar) Constr. rmsd 2.97570e+02 1.51562e+02 2.02887e-04 DD step 7377999 load imb.: force 17.6% Step Time Lambda 7378000 147560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10817e+03 1.23508e+04 5.11291e+01 8.91042e+01 -9.08308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51119e+04 -1.53996e+04 -1.25743e+05 3.12751e+04 -9.44680e+04 Temperature Pressure (bar) Constr. rmsd 2.99162e+02 -3.83933e+01 1.97110e-04 DD step 7378499 load imb.: force 19.8% Step Time Lambda 7378500 147570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17809e+03 1.21088e+04 2.88269e+01 6.45307e+01 -9.14622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43962e+04 -1.52531e+04 -1.25731e+05 3.15771e+04 -9.41542e+04 Temperature Pressure (bar) Constr. rmsd 3.02050e+02 2.57360e+01 1.98595e-04 DD step 7378999 load imb.: force 20.3% Step Time Lambda 7379000 147580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05504e+03 1.21236e+04 2.53739e+01 9.62935e+01 -9.15013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40414e+04 -1.51736e+04 -1.25416e+05 3.13222e+04 -9.40937e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 9.63868e+01 2.02178e-04 DD step 7379499 load imb.: force 21.5% Step Time Lambda 7379500 147590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01537e+03 1.22776e+04 2.95336e+01 9.41094e+01 -9.10746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43118e+04 -1.52463e+04 -1.25216e+05 3.13197e+04 -9.38964e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 -7.32318e+01 1.86111e-04 DD step 7379999 load imb.: force 20.4% Step Time Lambda 7380000 147600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05425e+03 1.21755e+04 2.52521e+01 6.63810e+01 -9.03784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49854e+04 -1.53279e+04 -1.25370e+05 3.17712e+04 -9.35991e+04 Temperature Pressure (bar) Constr. rmsd 3.03907e+02 1.64556e+02 2.04714e-04 DD step 7380499 load imb.: force 19.4% Step Time Lambda 7380500 147610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04940e+03 1.21831e+04 2.21629e+01 7.76716e+01 -9.07823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47622e+04 -1.53127e+04 -1.25525e+05 3.15164e+04 -9.40086e+04 Temperature Pressure (bar) Constr. rmsd 3.01470e+02 8.86831e+01 1.99463e-04 DD step 7380999 load imb.: force 23.0% Step Time Lambda 7381000 147620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00450e+03 1.23872e+04 2.89367e+01 7.26252e+01 -9.09471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53614e+04 -1.53077e+04 -1.26123e+05 3.15429e+04 -9.45802e+04 Temperature Pressure (bar) Constr. rmsd 3.01723e+02 -9.34222e+00 1.98319e-04 DD step 7381499 load imb.: force 19.5% Step Time Lambda 7381500 147630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93919e+03 1.23680e+04 3.39175e+01 5.12898e+01 -9.04285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57627e+04 -1.53343e+04 -1.26133e+05 3.14869e+04 -9.46462e+04 Temperature Pressure (bar) Constr. rmsd 3.01187e+02 2.25137e+01 2.16972e-04 DD step 7381999 load imb.: force 17.7% Step Time Lambda 7382000 147640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05524e+03 1.23743e+04 2.86399e+01 9.56616e+01 -9.06205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49776e+04 -1.53853e+04 -1.25430e+05 3.16914e+04 -9.37382e+04 Temperature Pressure (bar) Constr. rmsd 3.03144e+02 8.02969e+01 1.97996e-04 DD step 7382499 load imb.: force 20.3% Step Time Lambda 7382500 147650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13195e+03 1.24002e+04 1.90377e+01 5.56010e+01 -9.13039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50565e+04 -1.54157e+04 -1.26169e+05 3.14645e+04 -9.47049e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 5.33392e+00 1.98274e-04 DD step 7382999 load imb.: force 17.9% Step Time Lambda 7383000 147660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15082e+03 1.21093e+04 3.56068e+01 7.29164e+01 -9.08726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53809e+04 -1.53117e+04 -1.26197e+05 3.11258e+04 -9.50708e+04 Temperature Pressure (bar) Constr. rmsd 2.97734e+02 6.48897e+01 1.88226e-04 DD step 7383499 load imb.: force 17.0% Step Time Lambda 7383500 147670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96007e+03 1.22723e+04 3.19066e+01 4.27696e+01 -9.12152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43900e+04 -1.52461e+04 -1.25544e+05 3.08453e+04 -9.46990e+04 Temperature Pressure (bar) Constr. rmsd 2.95050e+02 -2.14693e+01 1.94677e-04 DD step 7383999 load imb.: force 21.2% Step Time Lambda 7384000 147680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99490e+03 1.24638e+04 2.90833e+01 8.22946e+01 -9.03987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48603e+04 -1.53587e+04 -1.25048e+05 3.14352e+04 -9.36124e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 4.88720e+01 1.88323e-04 DD step 7384499 load imb.: force 19.0% Step Time Lambda 7384500 147690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09035e+03 1.21040e+04 3.31899e+01 8.92945e+01 -9.08380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46811e+04 -1.51580e+04 -1.25360e+05 3.11001e+04 -9.42601e+04 Temperature Pressure (bar) Constr. rmsd 2.97488e+02 -8.79922e+01 1.96701e-04 DD step 7384999 load imb.: force 20.7% Step Time Lambda 7385000 147700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07905e+03 1.21974e+04 2.13740e+01 7.11876e+01 -9.05474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50407e+04 -1.52346e+04 -1.25454e+05 3.15606e+04 -9.38930e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 1.81337e+01 1.95716e-04 DD step 7385499 load imb.: force 22.5% Step Time Lambda 7385500 147710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18133e+03 1.24004e+04 2.49746e+01 6.48942e+01 -9.09890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47113e+04 -1.53926e+04 -1.25421e+05 3.13257e+04 -9.40956e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 3.08226e+01 1.90900e-04 DD step 7385999 load imb.: force 19.7% Step Time Lambda 7386000 147720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02477e+03 1.22925e+04 3.81938e+01 5.23009e+01 -9.10981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50414e+04 -1.52706e+04 -1.26002e+05 3.07439e+04 -9.52585e+04 Temperature Pressure (bar) Constr. rmsd 2.94081e+02 1.31731e+01 1.94733e-04 DD step 7386499 load imb.: force 20.5% Step Time Lambda 7386500 147730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92029e+03 1.22123e+04 1.82093e+01 6.93533e+01 -9.09050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51274e+04 -1.52167e+04 -1.26029e+05 3.11759e+04 -9.48531e+04 Temperature Pressure (bar) Constr. rmsd 2.98212e+02 4.54636e+01 1.95836e-04 DD step 7386999 load imb.: force 18.2% Step Time Lambda 7387000 147740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94533e+03 1.22869e+04 2.50687e+01 6.14641e+01 -9.12799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48369e+04 -1.51757e+04 -1.25974e+05 3.14849e+04 -9.44888e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 -2.11318e+01 1.98725e-04 DD step 7387499 load imb.: force 19.4% Step Time Lambda 7387500 147750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99591e+03 1.22896e+04 2.69648e+01 7.31579e+01 -9.13469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55539e+04 -1.53117e+04 -1.26827e+05 3.13960e+04 -9.54308e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 1.06188e+02 1.95097e-04 DD step 7387999 load imb.: force 22.1% Step Time Lambda 7388000 147760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35736e+03 1.21332e+04 2.10420e+01 6.42089e+01 -9.12746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39810e+04 -1.51729e+04 -1.24853e+05 3.08685e+04 -9.39842e+04 Temperature Pressure (bar) Constr. rmsd 2.95273e+02 -1.05495e+02 1.82395e-04 DD step 7388499 load imb.: force 21.5% Step Time Lambda 7388500 147770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00103e+03 1.23061e+04 2.55788e+01 7.28905e+01 -9.11822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50230e+04 -1.53215e+04 -1.26121e+05 3.13543e+04 -9.47669e+04 Temperature Pressure (bar) Constr. rmsd 2.99919e+02 -3.86318e+01 1.93364e-04 DD step 7388999 load imb.: force 20.8% Step Time Lambda 7389000 147780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23697e+03 1.22668e+04 3.25646e+01 6.08541e+01 -9.07783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47557e+04 -1.52901e+04 -1.25227e+05 3.19715e+04 -9.32554e+04 Temperature Pressure (bar) Constr. rmsd 3.05823e+02 1.23129e+01 2.01188e-04 DD step 7389499 load imb.: force 18.3% Step Time Lambda 7389500 147790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21594e+03 1.21840e+04 1.79297e+01 8.23144e+01 -9.10149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47367e+04 -1.52637e+04 -1.25515e+05 3.13390e+04 -9.41761e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 -2.00594e+01 1.87777e-04 DD step 7389999 load imb.: force 19.9% Step Time Lambda 7390000 147800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24370e+03 1.22841e+04 2.96597e+01 8.48014e+01 -9.11017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46464e+04 -1.52448e+04 -1.25351e+05 3.19932e+04 -9.33574e+04 Temperature Pressure (bar) Constr. rmsd 3.06031e+02 -6.24361e+01 2.14416e-04 DD step 7390499 load imb.: force 21.1% Step Time Lambda 7390500 147810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92659e+03 1.22968e+04 2.69065e+01 6.23984e+01 -9.08133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49526e+04 -1.52574e+04 -1.25711e+05 3.16740e+04 -9.40366e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 -9.88444e-01 1.86032e-04 DD step 7390999 load imb.: force 19.7% Step Time Lambda 7391000 147820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13299e+03 1.21675e+04 2.20899e+01 6.83322e+01 -9.11371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50719e+04 -1.52522e+04 -1.26070e+05 3.15725e+04 -9.44978e+04 Temperature Pressure (bar) Constr. rmsd 3.02007e+02 5.48443e+01 1.97842e-04 DD step 7391499 load imb.: force 22.7% Step Time Lambda 7391500 147830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05396e+03 1.22436e+04 1.98900e+01 8.80212e+01 -9.11934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50286e+04 -1.52090e+04 -1.26026e+05 3.15089e+04 -9.45167e+04 Temperature Pressure (bar) Constr. rmsd 3.01398e+02 1.34140e+01 1.99205e-04 DD step 7391999 load imb.: force 27.3% Step Time Lambda 7392000 147840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92900e+03 1.21106e+04 1.78507e+01 5.81391e+01 -9.06064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43494e+04 -1.51425e+04 -1.24983e+05 3.15745e+04 -9.34082e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 -7.07523e+01 2.01555e-04 DD step 7392499 load imb.: force 19.1% Step Time Lambda 7392500 147850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85208e+03 1.22246e+04 2.62121e+01 5.39776e+01 -9.11354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45774e+04 -1.51167e+04 -1.25673e+05 3.13705e+04 -9.43020e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 -5.79236e+00 1.91941e-04 DD step 7392999 load imb.: force 19.0% Step Time Lambda 7393000 147860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04049e+03 1.23539e+04 3.38616e+01 7.16985e+01 -9.15256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43516e+04 -1.53081e+04 -1.25685e+05 3.18371e+04 -9.38482e+04 Temperature Pressure (bar) Constr. rmsd 3.04537e+02 -1.77417e+01 1.97460e-04 DD step 7393499 load imb.: force 17.0% Step Time Lambda 7393500 147870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22162e+03 1.22468e+04 1.09106e+01 5.63284e+01 -9.12726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52169e+04 -1.54328e+04 -1.26387e+05 3.16122e+04 -9.47744e+04 Temperature Pressure (bar) Constr. rmsd 3.02386e+02 -1.67211e+01 1.94622e-04 DD step 7393999 load imb.: force 20.3% Step Time Lambda 7394000 147880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28388e+03 1.21415e+04 3.13825e+01 6.68561e+01 -9.16039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48911e+04 -1.52934e+04 -1.26265e+05 3.18809e+04 -9.43838e+04 Temperature Pressure (bar) Constr. rmsd 3.04957e+02 2.27277e+01 1.91011e-04 DD step 7394499 load imb.: force 19.2% Step Time Lambda 7394500 147890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04908e+03 1.21410e+04 2.86873e+01 6.24717e+01 -9.12483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45689e+04 -1.50715e+04 -1.25607e+05 3.11023e+04 -9.45051e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 -7.71589e+01 1.94558e-04 DD step 7394999 load imb.: force 21.8% Step Time Lambda 7395000 147900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04857e+03 1.23061e+04 3.60971e+01 5.44714e+01 -9.11764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45410e+04 -1.52134e+04 -1.25486e+05 3.15141e+04 -9.39715e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 7.48045e+01 2.20986e-04 DD step 7395499 load imb.: force 19.1% Step Time Lambda 7395500 147910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97512e+03 1.23780e+04 4.33990e+01 4.90379e+01 -9.03536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52882e+04 -1.51815e+04 -1.25378e+05 3.11827e+04 -9.41951e+04 Temperature Pressure (bar) Constr. rmsd 2.98278e+02 3.72498e+01 1.91897e-04 DD step 7395999 load imb.: force 22.3% Step Time Lambda 7396000 147920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14749e+03 1.22522e+04 1.90976e+01 9.50633e+01 -9.13836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45840e+04 -1.52062e+04 -1.25660e+05 3.14153e+04 -9.42447e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 -3.90124e+01 1.93992e-04 DD step 7396499 load imb.: force 19.3% Step Time Lambda 7396500 147930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04794e+03 1.22836e+04 3.69627e+01 6.63176e+01 -9.10140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49206e+04 -1.52345e+04 -1.25734e+05 3.11290e+04 -9.46052e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 -4.00678e+01 1.82343e-04 DD step 7396999 load imb.: force 25.8% Step Time Lambda 7397000 147940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18393e+03 1.23743e+04 3.31750e+01 7.51277e+01 -9.16858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46850e+04 -1.54179e+04 -1.26122e+05 3.17758e+04 -9.43464e+04 Temperature Pressure (bar) Constr. rmsd 3.03951e+02 -4.41427e+01 2.00579e-04 DD step 7397499 load imb.: force 20.7% Step Time Lambda 7397500 147950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07298e+03 1.23393e+04 3.07809e+01 6.77318e+01 -9.12589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48207e+04 -1.52900e+04 -1.25859e+05 3.16547e+04 -9.42040e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 -3.01187e+01 1.92033e-04 DD step 7397999 load imb.: force 20.2% Step Time Lambda 7398000 147960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12144e+03 1.23098e+04 2.62547e+01 6.99931e+01 -9.07216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54384e+04 -1.52870e+04 -1.25920e+05 3.10595e+04 -9.48600e+04 Temperature Pressure (bar) Constr. rmsd 2.97100e+02 6.07256e+01 1.82369e-04 DD step 7398499 load imb.: force 17.6% Step Time Lambda 7398500 147970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08175e+03 1.22538e+04 3.53750e+01 8.23911e+01 -9.07647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46017e+04 -1.51107e+04 -1.25024e+05 3.13449e+04 -9.36790e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 -2.45876e+00 1.91226e-04 DD step 7398999 load imb.: force 20.1% Step Time Lambda 7399000 147980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03454e+03 1.20494e+04 3.04627e+01 5.76038e+01 -9.09619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47160e+04 -1.51161e+04 -1.25622e+05 3.10111e+04 -9.46109e+04 Temperature Pressure (bar) Constr. rmsd 2.96636e+02 5.96095e+01 1.86692e-04 DD step 7399499 load imb.: force 22.6% Step Time Lambda 7399500 147990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31906e+03 1.20878e+04 2.14409e+01 4.50867e+01 -9.06666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45911e+04 -1.53476e+04 -1.25132e+05 3.19150e+04 -9.32169e+04 Temperature Pressure (bar) Constr. rmsd 3.05283e+02 1.14392e+01 1.93030e-04 DD step 7399999 load imb.: force 22.7% Step Time Lambda 7400000 148000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17651e+03 1.21525e+04 3.26886e+01 6.65370e+01 -9.08417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48791e+04 -1.51838e+04 -1.25476e+05 3.11468e+04 -9.43297e+04 Temperature Pressure (bar) Constr. rmsd 2.97934e+02 -3.91665e+00 1.86501e-04 DD step 7400499 load imb.: force 27.0% Step Time Lambda 7400500 148010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84992e+03 1.23702e+04 2.85564e+01 7.38027e+01 -9.03734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52408e+04 -1.51132e+04 -1.25405e+05 3.13242e+04 -9.40807e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 7.37191e+01 2.01439e-04 DD step 7400999 load imb.: force 23.1% Step Time Lambda 7401000 148020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06928e+03 1.23238e+04 4.41894e+01 8.53951e+01 -9.12091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50091e+04 -1.51986e+04 -1.25894e+05 3.12725e+04 -9.46217e+04 Temperature Pressure (bar) Constr. rmsd 2.99137e+02 -8.26202e+01 1.97641e-04 DD step 7401499 load imb.: force 21.4% Step Time Lambda 7401500 148030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21355e+03 1.23039e+04 2.22418e+01 7.09785e+01 -9.13205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45455e+04 -1.52447e+04 -1.25500e+05 3.14845e+04 -9.40155e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 -6.26592e+01 1.93582e-04 DD step 7401999 load imb.: force 19.1% Step Time Lambda 7402000 148040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96586e+03 1.22064e+04 2.53469e+01 7.12030e+01 -9.14853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44142e+04 -1.52043e+04 -1.25835e+05 3.11558e+04 -9.46793e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 -7.82552e+00 1.94182e-04 DD step 7402499 load imb.: force 18.7% Step Time Lambda 7402500 148050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94473e+03 1.21361e+04 1.97131e+01 5.77628e+01 -9.12399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44981e+04 -1.52480e+04 -1.25828e+05 3.10865e+04 -9.47412e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 6.97448e+01 1.91495e-04 DD step 7402999 load imb.: force 20.9% Step Time Lambda 7403000 148060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17314e+03 1.23767e+04 2.31157e+01 7.32790e+01 -9.15153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50506e+04 -1.53627e+04 -1.26282e+05 3.12102e+04 -9.50722e+04 Temperature Pressure (bar) Constr. rmsd 2.98540e+02 -8.73465e+01 1.81234e-04 DD step 7403499 load imb.: force 21.9% Step Time Lambda 7403500 148070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92076e+03 1.22882e+04 2.96446e+01 4.93542e+01 -9.13633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54445e+04 -1.52754e+04 -1.26795e+05 3.15446e+04 -9.52506e+04 Temperature Pressure (bar) Constr. rmsd 3.01740e+02 1.94352e+01 1.86569e-04 DD step 7403999 load imb.: force 20.6% Step Time Lambda 7404000 148080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96755e+03 1.21166e+04 3.81055e+01 5.72700e+01 -9.12764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54282e+04 -1.51844e+04 -1.26710e+05 3.13094e+04 -9.54001e+04 Temperature Pressure (bar) Constr. rmsd 2.99490e+02 1.78593e+01 1.92089e-04 DD step 7404499 load imb.: force 18.4% Step Time Lambda 7404500 148090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05225e+03 1.20995e+04 3.33879e+01 5.81169e+01 -9.07704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42302e+04 -1.51897e+04 -1.24947e+05 3.13516e+04 -9.35955e+04 Temperature Pressure (bar) Constr. rmsd 2.99893e+02 6.72907e+01 2.05422e-04 DD step 7404999 load imb.: force 24.8% Step Time Lambda 7405000 148100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04453e+03 1.22152e+04 2.06132e+01 7.29685e+01 -9.12278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49851e+04 -1.51903e+04 -1.26050e+05 3.17148e+04 -9.43351e+04 Temperature Pressure (bar) Constr. rmsd 3.03367e+02 2.31002e+01 2.10953e-04 DD step 7405499 load imb.: force 19.3% Step Time Lambda 7405500 148110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29002e+03 1.23253e+04 1.72829e+01 5.31719e+01 -9.15227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49399e+04 -1.53514e+04 -1.26128e+05 3.13736e+04 -9.47547e+04 Temperature Pressure (bar) Constr. rmsd 3.00103e+02 6.65975e+01 1.96511e-04 DD step 7405999 load imb.: force 20.5% Step Time Lambda 7406000 148120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11431e+03 1.22324e+04 2.22460e+01 6.02533e+01 -9.13670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41576e+04 -1.51407e+04 -1.25236e+05 3.14121e+04 -9.38239e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 1.02779e+01 2.08975e-04 DD step 7406499 load imb.: force 18.9% Step Time Lambda 7406500 148130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86250e+03 1.23293e+04 3.50268e+01 5.67467e+01 -9.12579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46418e+04 -1.52201e+04 -1.25836e+05 3.12122e+04 -9.46240e+04 Temperature Pressure (bar) Constr. rmsd 2.98560e+02 6.39880e+01 2.05783e-04 DD step 7406999 load imb.: force 18.1% Step Time Lambda 7407000 148140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15236e+03 1.21864e+04 3.29880e+01 5.69298e+01 -9.15899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41554e+04 -1.52625e+04 -1.25579e+05 3.08391e+04 -9.47401e+04 Temperature Pressure (bar) Constr. rmsd 2.94991e+02 -5.33314e+01 1.85827e-04 DD step 7407499 load imb.: force 24.3% Step Time Lambda 7407500 148150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08243e+03 1.22425e+04 3.76436e+01 6.25804e+01 -9.12431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56118e+04 -1.53200e+04 -1.26750e+05 3.18431e+04 -9.49066e+04 Temperature Pressure (bar) Constr. rmsd 3.04595e+02 -6.71986e+01 2.04072e-04 DD step 7407999 load imb.: force 19.9% Step Time Lambda 7408000 148160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07842e+03 1.21356e+04 2.41153e+01 8.89982e+01 -9.09492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46976e+04 -1.51857e+04 -1.25505e+05 3.13484e+04 -9.41570e+04 Temperature Pressure (bar) Constr. rmsd 2.99862e+02 -3.16847e+01 1.84485e-04 DD step 7408499 load imb.: force 23.1% Step Time Lambda 7408500 148170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89838e+03 1.23289e+04 3.24795e+01 4.44735e+01 -9.15420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45791e+04 -1.52679e+04 -1.26085e+05 3.13199e+04 -9.47647e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 -3.30751e+01 1.83958e-04 DD step 7408999 load imb.: force 25.9% Step Time Lambda 7409000 148180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91659e+03 1.21251e+04 2.72091e+01 5.91508e+01 -9.09536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46217e+04 -1.51618e+04 -1.25609e+05 3.13868e+04 -9.42221e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 1.70969e+01 1.95875e-04 DD step 7409499 load imb.: force 22.4% Step Time Lambda 7409500 148190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18426e+03 1.22636e+04 4.24362e+01 8.08742e+01 -9.08982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50823e+04 -1.53003e+04 -1.25710e+05 3.15045e+04 -9.42051e+04 Temperature Pressure (bar) Constr. rmsd 3.01356e+02 2.01021e+01 2.02085e-04 DD step 7409999 load imb.: force 18.4% Step Time Lambda 7410000 148200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09596e+03 1.22556e+04 4.89668e+01 4.79508e+01 -9.13106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48911e+04 -1.53294e+04 -1.26083e+05 3.15754e+04 -9.45071e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 8.80004e+00 1.99246e-04 DD step 7410499 load imb.: force 20.2% Step Time Lambda 7410500 148210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05273e+03 1.22547e+04 2.38107e+01 5.91590e+01 -9.06939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53929e+04 -1.52741e+04 -1.25971e+05 3.12933e+04 -9.46773e+04 Temperature Pressure (bar) Constr. rmsd 2.99336e+02 3.37454e+00 2.05548e-04 DD step 7410999 load imb.: force 18.4% Step Time Lambda 7411000 148220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89549e+03 1.21277e+04 2.81857e+01 8.19026e+01 -9.09981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48482e+04 -1.51799e+04 -1.25893e+05 3.17977e+04 -9.40953e+04 Temperature Pressure (bar) Constr. rmsd 3.04160e+02 -3.23585e+01 1.97443e-04 DD step 7411499 load imb.: force 19.9% Step Time Lambda 7411500 148230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11274e+03 1.21062e+04 3.11552e+01 7.32094e+01 -9.12856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47758e+04 -1.52333e+04 -1.25971e+05 3.16856e+04 -9.42859e+04 Temperature Pressure (bar) Constr. rmsd 3.03088e+02 6.92483e+01 2.04435e-04 DD step 7411999 load imb.: force 21.2% Step Time Lambda 7412000 148240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07812e+03 1.24210e+04 3.36880e+01 5.43650e+01 -9.07227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47419e+04 -1.52678e+04 -1.25145e+05 3.19883e+04 -9.31569e+04 Temperature Pressure (bar) Constr. rmsd 3.05984e+02 -2.07641e+01 1.98206e-04 DD step 7412499 load imb.: force 23.8% Step Time Lambda 7412500 148250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31285e+03 1.22567e+04 1.99587e+01 5.13884e+01 -9.12324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51768e+04 -1.52475e+04 -1.26016e+05 3.11243e+04 -9.48913e+04 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 5.22060e+01 1.89242e-04 DD step 7412999 load imb.: force 18.5% Step Time Lambda 7413000 148260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01436e+03 1.23809e+04 5.36202e+01 7.30298e+01 -9.07026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50582e+04 -1.53672e+04 -1.25606e+05 3.08914e+04 -9.47146e+04 Temperature Pressure (bar) Constr. rmsd 2.95492e+02 -4.26087e+01 1.82419e-04 DD step 7413499 load imb.: force 17.3% Step Time Lambda 7413500 148270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07328e+03 1.22840e+04 3.12005e+01 9.48919e+01 -9.05499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51451e+04 -1.53571e+04 -1.25569e+05 3.13299e+04 -9.42388e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 6.00491e+01 1.92559e-04 DD step 7413999 load imb.: force 21.6% Step Time Lambda 7414000 148280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10669e+03 1.22731e+04 3.22496e+01 7.16489e+01 -9.12862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49810e+04 -1.52152e+04 -1.25999e+05 3.10921e+04 -9.49067e+04 Temperature Pressure (bar) Constr. rmsd 2.97411e+02 5.87066e+01 1.98268e-04 DD step 7414499 load imb.: force 18.4% Step Time Lambda 7414500 148290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23774e+03 1.23027e+04 2.15202e+01 7.19927e+01 -9.10183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48559e+04 -1.52953e+04 -1.25536e+05 3.13289e+04 -9.42067e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 -9.34776e+01 1.90450e-04 DD step 7414999 load imb.: force 19.0% Step Time Lambda 7415000 148300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13077e+03 1.23141e+04 2.82027e+01 5.20239e+01 -9.12896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50862e+04 -1.52583e+04 -1.26109e+05 3.13557e+04 -9.47532e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 -1.00627e+01 1.92425e-04 DD step 7415499 load imb.: force 20.6% Step Time Lambda 7415500 148310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05228e+03 1.23621e+04 2.88877e+01 6.17343e+01 -9.05989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56602e+04 -1.53415e+04 -1.26096e+05 3.10489e+04 -9.50467e+04 Temperature Pressure (bar) Constr. rmsd 2.96998e+02 1.67957e+02 1.86211e-04 DD step 7415999 load imb.: force 21.5% Step Time Lambda 7416000 148320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93024e+03 1.22657e+04 1.80853e+01 6.05780e+01 -9.12429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53907e+04 -1.52360e+04 -1.26595e+05 3.19672e+04 -9.46279e+04 Temperature Pressure (bar) Constr. rmsd 3.05782e+02 -1.03656e+01 1.94121e-04 DD step 7416499 load imb.: force 19.7% Step Time Lambda 7416500 148330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18030e+03 1.24938e+04 3.02897e+01 7.34482e+01 -9.08516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56392e+04 -1.53485e+04 -1.26061e+05 3.12884e+04 -9.47731e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 2.20995e+01 2.02236e-04 DD step 7416999 load imb.: force 22.8% Step Time Lambda 7417000 148340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08387e+03 1.23121e+04 4.55975e+01 8.82413e+01 -9.09350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50486e+04 -1.53918e+04 -1.25846e+05 3.17138e+04 -9.41318e+04 Temperature Pressure (bar) Constr. rmsd 3.03358e+02 -2.50735e+01 2.02712e-04 DD step 7417499 load imb.: force 20.7% Step Time Lambda 7417500 148350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17349e+03 1.22625e+04 4.44122e+01 5.04111e+01 -9.07298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54170e+04 -1.54495e+04 -1.26065e+05 3.13129e+04 -9.47526e+04 Temperature Pressure (bar) Constr. rmsd 2.99523e+02 1.27188e+00 2.00810e-04 DD step 7417999 load imb.: force 21.6% Step Time Lambda 7418000 148360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90620e+03 1.22632e+04 2.16519e+01 7.83998e+01 -9.05076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46089e+04 -1.53029e+04 -1.25150e+05 3.17363e+04 -9.34136e+04 Temperature Pressure (bar) Constr. rmsd 3.03573e+02 -8.39930e+00 2.07077e-04 DD step 7418499 load imb.: force 17.2% Step Time Lambda 7418500 148370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14910e+03 1.22938e+04 3.23104e+01 5.49677e+01 -9.08217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49541e+04 -1.52655e+04 -1.25511e+05 3.15905e+04 -9.39206e+04 Temperature Pressure (bar) Constr. rmsd 3.02178e+02 -5.49770e+01 2.09900e-04 DD step 7418999 load imb.: force 21.9% Step Time Lambda 7419000 148380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82058e+03 1.25159e+04 2.93873e+01 4.93751e+01 -9.05512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51954e+04 -1.52648e+04 -1.25596e+05 3.16626e+04 -9.39336e+04 Temperature Pressure (bar) Constr. rmsd 3.02868e+02 -5.13306e+01 2.09511e-04 DD step 7419499 load imb.: force 18.4% Step Time Lambda 7419500 148390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06266e+03 1.21991e+04 3.67690e+01 3.98153e+01 -9.06873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52289e+04 -1.51944e+04 -1.25772e+05 3.11788e+04 -9.45935e+04 Temperature Pressure (bar) Constr. rmsd 2.98240e+02 5.00394e+01 1.83270e-04 DD step 7419999 load imb.: force 18.6% Step Time Lambda 7420000 148400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04711e+03 1.21544e+04 2.34084e+01 6.41728e+01 -9.11330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48996e+04 -1.51745e+04 -1.25918e+05 3.11639e+04 -9.47540e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 9.55745e+00 1.88857e-04 DD step 7420499 load imb.: force 22.9% Step Time Lambda 7420500 148410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05802e+03 1.22019e+04 3.62631e+01 5.19304e+01 -9.06230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44142e+04 -1.52374e+04 -1.24926e+05 3.13885e+04 -9.35379e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 -8.12368e+01 1.95111e-04 DD step 7420999 load imb.: force 18.1% Step Time Lambda 7421000 148420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27987e+03 1.22201e+04 4.35306e+01 5.79590e+01 -9.08654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48738e+04 -1.53370e+04 -1.25475e+05 3.13896e+04 -9.40852e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 3.66804e+01 1.94550e-04 DD step 7421499 load imb.: force 18.7% Step Time Lambda 7421500 148430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32437e+03 1.22068e+04 3.17731e+01 5.56119e+01 -9.13329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47062e+04 -1.52488e+04 -1.25669e+05 3.14500e+04 -9.42193e+04 Temperature Pressure (bar) Constr. rmsd 3.00835e+02 5.83778e+00 2.00917e-04 DD step 7421999 load imb.: force 19.1% Step Time Lambda 7422000 148440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99529e+03 1.23527e+04 1.88413e+01 6.43645e+01 -9.10765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46629e+04 -1.53483e+04 -1.25656e+05 3.12747e+04 -9.43818e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 -5.44296e+00 2.00067e-04 DD step 7422499 load imb.: force 23.6% Step Time Lambda 7422500 148450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00235e+03 1.24137e+04 2.98458e+01 6.13605e+01 -9.13668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52771e+04 -1.52794e+04 -1.26416e+05 3.13300e+04 -9.50860e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 2.30806e+01 2.02936e-04 DD step 7422999 load imb.: force 24.9% Step Time Lambda 7423000 148460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96866e+03 1.23082e+04 2.69714e+01 6.17465e+01 -9.13124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48561e+04 -1.52968e+04 -1.26100e+05 3.14338e+04 -9.46660e+04 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 2.09819e+01 2.03493e-04 DD step 7423499 load imb.: force 21.5% Step Time Lambda 7423500 148470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18275e+03 1.21520e+04 1.77274e+01 7.03685e+01 -9.08459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44188e+04 -1.51943e+04 -1.25036e+05 3.08982e+04 -9.41380e+04 Temperature Pressure (bar) Constr. rmsd 2.95556e+02 6.21554e+00 1.91563e-04 DD step 7423999 load imb.: force 17.9% Step Time Lambda 7424000 148480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04438e+03 1.22457e+04 2.09728e+01 5.65509e+01 -9.09113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48463e+04 -1.51562e+04 -1.25546e+05 3.13754e+04 -9.41709e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 -5.82159e+01 1.89939e-04 DD step 7424499 load imb.: force 22.0% Step Time Lambda 7424500 148490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94766e+03 1.22936e+04 3.39768e+01 4.74601e+01 -9.02293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50036e+04 -1.52902e+04 -1.25200e+05 3.14457e+04 -9.37548e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 -6.65115e+01 1.93775e-04 DD step 7424999 load imb.: force 17.5% Step Time Lambda 7425000 148500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07171e+03 1.22014e+04 1.27790e+01 6.16992e+01 -9.07069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50446e+04 -1.52782e+04 -1.25682e+05 3.12788e+04 -9.44034e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 -4.62925e+01 2.04801e-04 DD step 7425499 load imb.: force 20.4% Step Time Lambda 7425500 148510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04615e+03 1.21601e+04 4.22236e+01 5.20094e+01 -9.12196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47917e+04 -1.52109e+04 -1.25922e+05 3.14132e+04 -9.45087e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 -4.52946e+00 1.90007e-04 DD step 7425999 load imb.: force 18.8% Step Time Lambda 7426000 148520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16146e+03 1.19994e+04 4.15145e+01 7.54685e+01 -9.14443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39594e+04 -1.51429e+04 -1.25269e+05 3.13896e+04 -9.38792e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 -2.09907e+01 2.05212e-04 DD step 7426499 load imb.: force 18.7% Step Time Lambda 7426500 148530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02102e+03 1.21727e+04 2.46095e+01 4.25231e+01 -9.06591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49615e+04 -1.52344e+04 -1.25594e+05 3.13817e+04 -9.42125e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 3.30820e+01 1.91000e-04 DD step 7426999 load imb.: force 25.4% Step Time Lambda 7427000 148540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95539e+03 1.21918e+04 3.02328e+01 6.22523e+01 -9.10856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45624e+04 -1.52273e+04 -1.25636e+05 3.15794e+04 -9.40563e+04 Temperature Pressure (bar) Constr. rmsd 3.02073e+02 -4.46501e+01 1.95240e-04 DD step 7427499 load imb.: force 22.9% Step Time Lambda 7427500 148550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09901e+03 1.22369e+04 1.95070e+01 5.88093e+01 -9.14740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42740e+04 -1.51852e+04 -1.25519e+05 3.11499e+04 -9.43692e+04 Temperature Pressure (bar) Constr. rmsd 2.97964e+02 -8.94836e+01 1.84987e-04 DD step 7427999 load imb.: force 20.1% Step Time Lambda 7428000 148560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92661e+03 1.21675e+04 3.47687e+01 6.74791e+01 -9.12403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49432e+04 -1.51566e+04 -1.26144e+05 3.11891e+04 -9.49547e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 -1.18212e+01 1.88303e-04 DD step 7428499 load imb.: force 20.4% Step Time Lambda 7428500 148570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01649e+03 1.20694e+04 2.48333e+01 6.79235e+01 -9.09085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45588e+04 -1.51191e+04 -1.25408e+05 3.16353e+04 -9.37725e+04 Temperature Pressure (bar) Constr. rmsd 3.02607e+02 2.54652e+00 2.05192e-04 DD step 7428999 load imb.: force 21.5% Step Time Lambda 7429000 148580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07008e+03 1.22652e+04 2.60757e+01 8.91911e+01 -9.05709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50361e+04 -1.53935e+04 -1.25550e+05 3.11006e+04 -9.44493e+04 Temperature Pressure (bar) Constr. rmsd 2.97493e+02 -3.17849e+01 1.86088e-04 DD step 7429499 load imb.: force 21.6% Step Time Lambda 7429500 148590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07220e+03 1.23141e+04 2.76318e+01 5.92194e+01 -9.06310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55514e+04 -1.52596e+04 -1.25969e+05 3.14580e+04 -9.45109e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 6.70184e+01 1.99800e-04 DD step 7429999 load imb.: force 18.2% Step Time Lambda 7430000 148600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19900e+03 1.21727e+04 2.98310e+01 7.07804e+01 -9.16505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44725e+04 -1.52598e+04 -1.25910e+05 3.12711e+04 -9.46393e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 2.17250e+01 2.06442e-04 DD step 7430499 load imb.: force 21.0% Step Time Lambda 7430500 148610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06822e+03 1.20436e+04 3.74483e+01 6.61843e+01 -9.11501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44795e+04 -1.50615e+04 -1.25476e+05 3.14342e+04 -9.40415e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 3.23537e+01 2.19277e-04 DD step 7430999 load imb.: force 23.7% Step Time Lambda 7431000 148620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96537e+03 1.23166e+04 2.13393e+01 6.78158e+01 -9.11744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49524e+04 -1.53612e+04 -1.26117e+05 3.09672e+04 -9.51496e+04 Temperature Pressure (bar) Constr. rmsd 2.96217e+02 -3.67055e+01 2.01026e-04 DD step 7431499 load imb.: force 20.2% Step Time Lambda 7431500 148630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02549e+03 1.23110e+04 3.02509e+01 7.30282e+01 -9.14912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44700e+04 -1.52736e+04 -1.25795e+05 3.13197e+04 -9.44753e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 -7.44083e+01 1.92874e-04 DD step 7431999 load imb.: force 16.6% Step Time Lambda 7432000 148640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86145e+03 1.19255e+04 3.36408e+01 5.65411e+01 -9.13049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46805e+04 -1.50852e+04 -1.26193e+05 3.12381e+04 -9.49554e+04 Temperature Pressure (bar) Constr. rmsd 2.98808e+02 -1.03676e+01 1.99353e-04 DD step 7432499 load imb.: force 17.9% Step Time Lambda 7432500 148650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15564e+03 1.23348e+04 3.90819e+01 5.10905e+01 -9.04717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48274e+04 -1.53265e+04 -1.25045e+05 3.15585e+04 -9.34865e+04 Temperature Pressure (bar) Constr. rmsd 3.01872e+02 -1.64328e-01 1.90309e-04 DD step 7432999 load imb.: force 21.6% Step Time Lambda 7433000 148660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90254e+03 1.22028e+04 3.42183e+01 6.55664e+01 -9.09619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52897e+04 -1.53248e+04 -1.26371e+05 3.12512e+04 -9.51200e+04 Temperature Pressure (bar) Constr. rmsd 2.98933e+02 -1.20659e+01 1.91124e-04 DD step 7433499 load imb.: force 20.2% Step Time Lambda 7433500 148670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09433e+03 1.21278e+04 3.30146e+01 5.33253e+01 -9.10988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49100e+04 -1.52428e+04 -1.25943e+05 3.16368e+04 -9.43065e+04 Temperature Pressure (bar) Constr. rmsd 3.02621e+02 -6.81596e+01 1.97541e-04 DD step 7433999 load imb.: force 21.7% Step Time Lambda 7434000 148680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90014e+03 1.22667e+04 1.93259e+01 6.85352e+01 -9.08732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44311e+04 -1.51595e+04 -1.25209e+05 3.17058e+04 -9.35033e+04 Temperature Pressure (bar) Constr. rmsd 3.03281e+02 -5.46814e+01 1.86081e-04 DD step 7434499 load imb.: force 20.7% Step Time Lambda 7434500 148690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99807e+03 1.23490e+04 2.30379e+01 4.58745e+01 -9.08786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49636e+04 -1.53501e+04 -1.25776e+05 3.15150e+04 -9.42615e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 -5.84272e+01 1.81263e-04 DD step 7434999 load imb.: force 20.9% Step Time Lambda 7435000 148700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03873e+03 1.19422e+04 3.09788e+01 5.75679e+01 -9.14692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42034e+04 -1.50187e+04 -1.25622e+05 3.12404e+04 -9.43813e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 -9.12845e+01 1.91180e-04 DD step 7435499 load imb.: force 23.7% Step Time Lambda 7435500 148710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04360e+03 1.22235e+04 3.20103e+01 8.70976e+01 -9.13114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46328e+04 -1.53501e+04 -1.25908e+05 3.09973e+04 -9.49108e+04 Temperature Pressure (bar) Constr. rmsd 2.96504e+02 -8.97762e+01 1.91725e-04 DD step 7435999 load imb.: force 20.3% Step Time Lambda 7436000 148720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89638e+03 1.22493e+04 2.01665e+01 6.58653e+01 -9.04146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48012e+04 -1.52052e+04 -1.25189e+05 3.10722e+04 -9.41171e+04 Temperature Pressure (bar) Constr. rmsd 2.97221e+02 -7.70398e+01 1.98788e-04 DD step 7436499 load imb.: force 21.6% Step Time Lambda 7436500 148730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01740e+03 1.22478e+04 3.14090e+01 5.02775e+01 -9.06751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48602e+04 -1.52287e+04 -1.25417e+05 3.15791e+04 -9.38381e+04 Temperature Pressure (bar) Constr. rmsd 3.02069e+02 9.37458e+01 1.90522e-04 DD step 7436999 load imb.: force 19.3% Step Time Lambda 7437000 148740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26514e+03 1.21497e+04 2.46261e+01 7.19619e+01 -9.12600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44528e+04 -1.52273e+04 -1.25429e+05 3.11726e+04 -9.42561e+04 Temperature Pressure (bar) Constr. rmsd 2.98181e+02 4.81690e+01 1.92750e-04 DD step 7437499 load imb.: force 21.1% Step Time Lambda 7437500 148750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06888e+03 1.22471e+04 2.04399e+01 6.27800e+01 -9.15359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46055e+04 -1.52638e+04 -1.26006e+05 3.12306e+04 -9.47753e+04 Temperature Pressure (bar) Constr. rmsd 2.98736e+02 9.15334e+01 1.98221e-04 DD step 7437999 load imb.: force 20.3% Step Time Lambda 7438000 148760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98956e+03 1.20332e+04 2.13733e+01 7.00829e+01 -9.10681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45561e+04 -1.52622e+04 -1.25772e+05 3.19677e+04 -9.38045e+04 Temperature Pressure (bar) Constr. rmsd 3.05787e+02 -6.75418e+01 1.94211e-04 DD step 7438499 load imb.: force 19.8% Step Time Lambda 7438500 148770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28069e+03 1.23445e+04 2.73236e+01 5.35879e+01 -9.11525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53415e+04 -1.52900e+04 -1.26078e+05 3.14651e+04 -9.46127e+04 Temperature Pressure (bar) Constr. rmsd 3.00979e+02 3.98919e+01 1.95877e-04 DD step 7438999 load imb.: force 18.5% Step Time Lambda 7439000 148780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12932e+03 1.21372e+04 2.63866e+01 5.84648e+01 -9.07066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44920e+04 -1.53570e+04 -1.25204e+05 3.09236e+04 -9.42808e+04 Temperature Pressure (bar) Constr. rmsd 2.95800e+02 -4.17438e+01 1.88830e-04 DD step 7439499 load imb.: force 17.9% Step Time Lambda 7439500 148790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92870e+03 1.20636e+04 3.39165e+01 6.30784e+01 -9.07615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44295e+04 -1.50715e+04 -1.25173e+05 3.11625e+04 -9.40107e+04 Temperature Pressure (bar) Constr. rmsd 2.98085e+02 9.89819e+01 1.93589e-04 DD step 7439999 load imb.: force 17.6% Step Time Lambda 7440000 148800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09568e+03 1.21026e+04 3.52168e+01 4.34838e+01 -9.14497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42900e+04 -1.52495e+04 -1.25712e+05 3.12952e+04 -9.44170e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 -8.52755e+01 1.92249e-04 DD step 7440499 load imb.: force 19.3% Step Time Lambda 7440500 148810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13609e+03 1.21545e+04 1.93679e+01 7.04549e+01 -9.13312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53014e+04 -1.52586e+04 -1.26511e+05 3.10882e+04 -9.54226e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 -9.08551e+01 1.86651e-04 DD step 7440999 load imb.: force 20.8% Step Time Lambda 7441000 148820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18202e+03 1.22302e+04 2.70298e+01 5.21965e+01 -9.10215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44794e+04 -1.53584e+04 -1.25368e+05 3.16401e+04 -9.37278e+04 Temperature Pressure (bar) Constr. rmsd 3.02653e+02 -1.18897e+02 1.97180e-04 DD step 7441499 load imb.: force 19.5% Step Time Lambda 7441500 148830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19930e+03 1.23593e+04 3.22523e+01 7.73521e+01 -9.10528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50594e+04 -1.54043e+04 -1.25848e+05 3.16575e+04 -9.41907e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 7.59824e+00 2.03774e-04 DD step 7441999 load imb.: force 20.0% Step Time Lambda 7442000 148840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12004e+03 1.21392e+04 3.69982e+01 8.91920e+01 -9.10825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48958e+04 -1.53680e+04 -1.25961e+05 3.13412e+04 -9.46197e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 6.73393e+01 2.00808e-04 DD step 7442499 load imb.: force 18.7% Step Time Lambda 7442500 148850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97233e+03 1.23774e+04 2.24872e+01 4.95545e+01 -9.08973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52072e+04 -1.53200e+04 -1.26003e+05 3.11973e+04 -9.48054e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 -1.33336e+00 1.94212e-04 DD step 7442999 load imb.: force 21.3% Step Time Lambda 7443000 148860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06841e+03 1.23346e+04 2.03506e+01 5.96601e+01 -9.11497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51521e+04 -1.53206e+04 -1.26139e+05 3.11704e+04 -9.49690e+04 Temperature Pressure (bar) Constr. rmsd 2.98160e+02 -4.98452e+01 1.94249e-04 DD step 7443499 load imb.: force 21.5% Step Time Lambda 7443500 148870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91228e+03 1.24499e+04 2.33757e+01 7.91092e+01 -9.05864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54903e+04 -1.53041e+04 -1.25916e+05 3.11974e+04 -9.47187e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 5.26816e+01 2.03207e-04 DD step 7443999 load imb.: force 18.4% Step Time Lambda 7444000 148880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94100e+03 1.21464e+04 2.55193e+01 5.15228e+01 -9.10404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46523e+04 -1.52487e+04 -1.25777e+05 3.16487e+04 -9.41282e+04 Temperature Pressure (bar) Constr. rmsd 3.02735e+02 -1.11371e+01 1.96759e-04 DD step 7444499 load imb.: force 20.4% Step Time Lambda 7444500 148890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15258e+03 1.20801e+04 2.90098e+01 5.79253e+01 -9.10365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46413e+04 -1.52121e+04 -1.25570e+05 3.12777e+04 -9.42926e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 -1.01490e+02 1.96056e-04 DD step 7444999 load imb.: force 18.7% Step Time Lambda 7445000 148900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01651e+03 1.23123e+04 2.99576e+01 6.45128e+01 -9.12267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44354e+04 -1.51925e+04 -1.25431e+05 3.11091e+04 -9.43222e+04 Temperature Pressure (bar) Constr. rmsd 2.97574e+02 -2.39751e+00 1.90622e-04 DD step 7445499 load imb.: force 18.2% Step Time Lambda 7445500 148910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87591e+03 1.24227e+04 1.63742e+01 5.51344e+01 -9.09719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48879e+04 -1.52703e+04 -1.25760e+05 3.16010e+04 -9.41591e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 4.37812e+01 2.13152e-04 DD step 7445999 load imb.: force 21.5% Step Time Lambda 7446000 148920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01424e+03 1.21124e+04 3.10238e+01 5.33637e+01 -9.10367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47744e+04 -1.51462e+04 -1.25746e+05 3.12584e+04 -9.44879e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 3.95823e+01 1.90077e-04 DD step 7446499 load imb.: force 18.8% Step Time Lambda 7446500 148930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19790e+03 1.24612e+04 3.00146e+01 6.18276e+01 -9.10915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51887e+04 -1.55504e+04 -1.26080e+05 3.12508e+04 -9.48289e+04 Temperature Pressure (bar) Constr. rmsd 2.98929e+02 -3.73430e+01 1.99221e-04 DD step 7446999 load imb.: force 21.1% Step Time Lambda 7447000 148940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88995e+03 1.21893e+04 3.53148e+01 4.95321e+01 -9.12823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48156e+04 -1.52249e+04 -1.26159e+05 3.15205e+04 -9.46383e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 -1.93448e+01 1.87555e-04 DD step 7447499 load imb.: force 19.3% Step Time Lambda 7447500 148950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00306e+03 1.21978e+04 2.43221e+01 6.56132e+01 -9.09690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52846e+04 -1.52738e+04 -1.26237e+05 3.14299e+04 -9.48067e+04 Temperature Pressure (bar) Constr. rmsd 3.00642e+02 2.19098e+01 1.99530e-04 DD step 7447999 load imb.: force 17.4% Step Time Lambda 7448000 148960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88565e+03 1.24983e+04 2.88634e+01 6.83614e+01 -9.10666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53284e+04 -1.52861e+04 -1.26200e+05 3.12566e+04 -9.49434e+04 Temperature Pressure (bar) Constr. rmsd 2.98984e+02 -3.65150e+00 1.93254e-04 DD step 7448499 load imb.: force 22.6% Step Time Lambda 7448500 148970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91787e+03 1.22372e+04 2.87659e+01 5.68309e+01 -9.09435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49547e+04 -1.52332e+04 -1.25891e+05 3.10868e+04 -9.48039e+04 Temperature Pressure (bar) Constr. rmsd 2.97360e+02 -1.60106e+01 1.90423e-04 DD step 7448999 load imb.: force 18.7% Step Time Lambda 7449000 148980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09026e+03 1.22677e+04 1.91890e+01 5.70189e+01 -9.11427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44620e+04 -1.52150e+04 -1.25386e+05 3.16957e+04 -9.36898e+04 Temperature Pressure (bar) Constr. rmsd 3.03185e+02 3.51544e+01 2.15653e-04 DD step 7449499 load imb.: force 20.4% Step Time Lambda 7449500 148990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24462e+03 1.21414e+04 2.71093e+01 4.72831e+01 -9.09128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44316e+04 -1.52858e+04 -1.25170e+05 3.13244e+04 -9.38454e+04 Temperature Pressure (bar) Constr. rmsd 2.99633e+02 1.07148e+02 1.99628e-04 DD step 7449999 load imb.: force 18.8% Step Time Lambda 7450000 149000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94847e+03 1.23967e+04 4.02917e+01 6.90780e+01 -9.09571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55007e+04 -1.52634e+04 -1.26267e+05 3.14666e+04 -9.48002e+04 Temperature Pressure (bar) Constr. rmsd 3.00993e+02 5.62801e+01 1.90626e-04 DD step 7450499 load imb.: force 18.0% Step Time Lambda 7450500 149010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02155e+03 1.21457e+04 2.83912e+01 5.17307e+01 -9.08081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47230e+04 -1.52054e+04 -1.25489e+05 3.14566e+04 -9.40325e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 -1.46637e+02 2.08654e-04 DD step 7450999 load imb.: force 17.9% Step Time Lambda 7451000 149020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21821e+03 1.23723e+04 3.64047e+01 6.34370e+01 -9.05401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51073e+04 -1.53113e+04 -1.25268e+05 3.13318e+04 -9.39366e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 4.79294e+01 1.86126e-04 DD step 7451499 load imb.: force 18.2% Step Time Lambda 7451500 149030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00812e+03 1.22434e+04 3.20255e+01 6.24103e+01 -9.12324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50111e+04 -1.51432e+04 -1.26041e+05 3.14083e+04 -9.46325e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 4.36456e+01 1.92209e-04 DD step 7451999 load imb.: force 20.2% Step Time Lambda 7452000 149040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11467e+03 1.22651e+04 2.61317e+01 6.28137e+01 -9.06460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55707e+04 -1.54687e+04 -1.26217e+05 3.08856e+04 -9.53311e+04 Temperature Pressure (bar) Constr. rmsd 2.95436e+02 1.97419e+01 1.94158e-04 DD step 7452499 load imb.: force 17.6% Step Time Lambda 7452500 149050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99759e+03 1.24423e+04 2.45109e+01 8.59518e+01 -9.13364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50571e+04 -1.53224e+04 -1.26166e+05 3.13930e+04 -9.47726e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -6.35125e+01 1.91426e-04 DD step 7452999 load imb.: force 23.8% Step Time Lambda 7453000 149060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92429e+03 1.23669e+04 3.16893e+01 5.10489e+01 -9.15243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45442e+04 -1.52659e+04 -1.25960e+05 3.18910e+04 -9.40695e+04 Temperature Pressure (bar) Constr. rmsd 3.05053e+02 8.76655e+00 2.02329e-04 DD step 7453499 load imb.: force 20.2% Step Time Lambda 7453500 149070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26905e+03 1.21192e+04 2.71458e+01 8.17379e+01 -9.10278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44659e+04 -1.52382e+04 -1.25235e+05 3.08958e+04 -9.43390e+04 Temperature Pressure (bar) Constr. rmsd 2.95533e+02 1.18681e+02 1.86649e-04 DD step 7453999 load imb.: force 23.4% Step Time Lambda 7454000 149080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02635e+03 1.23253e+04 2.10104e+01 5.00827e+01 -9.07619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50176e+04 -1.54061e+04 -1.25763e+05 3.15687e+04 -9.41942e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 -3.00523e+01 1.94052e-04 DD step 7454499 load imb.: force 20.7% Step Time Lambda 7454500 149090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26608e+03 1.24400e+04 2.01860e+01 6.67052e+01 -9.14835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49736e+04 -1.53585e+04 -1.26023e+05 3.16420e+04 -9.43807e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 9.96069e+01 1.96824e-04 DD step 7454999 load imb.: force 21.0% Step Time Lambda 7455000 149100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03006e+03 1.22834e+04 2.29904e+01 5.05561e+01 -9.11765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51353e+04 -1.52853e+04 -1.26210e+05 3.09104e+04 -9.52998e+04 Temperature Pressure (bar) Constr. rmsd 2.95673e+02 5.22554e+01 1.91830e-04 DD step 7455499 load imb.: force 19.3% Step Time Lambda 7455500 149110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11933e+03 1.23710e+04 3.33302e+01 6.66654e+01 -9.13570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45325e+04 -1.53245e+04 -1.25624e+05 3.14355e+04 -9.41882e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 4.31836e+00 1.99813e-04 DD step 7455999 load imb.: force 19.2% Step Time Lambda 7456000 149120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04198e+03 1.20808e+04 3.87868e+01 7.73861e+01 -9.07302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42598e+04 -1.51760e+04 -1.24927e+05 3.15490e+04 -9.33780e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 1.46933e+02 1.99183e-04 DD step 7456499 load imb.: force 19.0% Step Time Lambda 7456500 149130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94453e+03 1.22341e+04 3.01774e+01 4.79735e+01 -9.10857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40461e+04 -1.50730e+04 -1.24948e+05 3.16134e+04 -9.33346e+04 Temperature Pressure (bar) Constr. rmsd 3.02397e+02 -2.53937e+01 1.96337e-04 DD step 7456999 load imb.: force 18.9% Step Time Lambda 7457000 149140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98394e+03 1.21248e+04 3.36946e+01 3.48901e+01 -9.06738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47819e+04 -1.52047e+04 -1.25483e+05 3.14411e+04 -9.40420e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 7.48747e+01 2.03524e-04 DD step 7457499 load imb.: force 19.9% Step Time Lambda 7457500 149150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15082e+03 1.21367e+04 2.69566e+01 8.20799e+01 -9.09636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42980e+04 -1.52069e+04 -1.25072e+05 3.07337e+04 -9.43382e+04 Temperature Pressure (bar) Constr. rmsd 2.93983e+02 4.99626e+01 1.95419e-04 DD step 7457999 load imb.: force 21.8% Step Time Lambda 7458000 149160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03256e+03 1.23013e+04 2.40462e+01 5.41576e+01 -9.06545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47243e+04 -1.51558e+04 -1.25123e+05 3.10401e+04 -9.40825e+04 Temperature Pressure (bar) Constr. rmsd 2.96913e+02 -8.76953e+00 2.03276e-04 DD step 7458499 load imb.: force 21.6% Step Time Lambda 7458500 149170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18317e+03 1.22219e+04 3.34249e+01 6.37897e+01 -9.07234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44275e+04 -1.52928e+04 -1.24941e+05 3.14853e+04 -9.34561e+04 Temperature Pressure (bar) Constr. rmsd 3.01173e+02 -6.53276e+01 1.92147e-04 DD step 7458999 load imb.: force 18.5% Step Time Lambda 7459000 149180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88496e+03 1.19543e+04 2.98635e+01 8.17303e+01 -9.08986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44552e+04 -1.51325e+04 -1.25535e+05 3.13624e+04 -9.41731e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 7.54487e+01 1.85174e-04 DD step 7459499 load imb.: force 18.9% Step Time Lambda 7459500 149190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01769e+03 1.22826e+04 2.69990e+01 4.68511e+01 -9.12211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43614e+04 -1.52016e+04 -1.25410e+05 3.13893e+04 -9.40206e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 -5.36540e+01 2.00887e-04 DD step 7459999 load imb.: force 19.1% Step Time Lambda 7460000 149200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26994e+03 1.21759e+04 3.27931e+01 5.92000e+01 -9.15626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46974e+04 -1.53619e+04 -1.26084e+05 3.18415e+04 -9.42425e+04 Temperature Pressure (bar) Constr. rmsd 3.04579e+02 6.51563e+01 2.10238e-04 DD step 7460499 load imb.: force 19.2% Step Time Lambda 7460500 149210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12273e+03 1.24011e+04 3.94361e+01 8.48618e+01 -9.05461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47838e+04 -1.53366e+04 -1.25018e+05 3.09419e+04 -9.40763e+04 Temperature Pressure (bar) Constr. rmsd 2.95975e+02 -6.36567e+01 1.89435e-04 DD step 7460999 load imb.: force 20.0% Step Time Lambda 7461000 149220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96487e+03 1.22702e+04 2.62954e+01 8.50947e+01 -9.11375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49510e+04 -1.52652e+04 -1.26007e+05 3.13543e+04 -9.46529e+04 Temperature Pressure (bar) Constr. rmsd 2.99919e+02 -6.65714e+01 2.05567e-04 DD step 7461499 load imb.: force 20.6% Step Time Lambda 7461500 149230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11756e+03 1.24054e+04 2.89646e+01 6.10937e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53016e+04 -1.53632e+04 -1.26336e+05 3.14833e+04 -9.48529e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 3.26008e+01 2.15206e-04 DD step 7461999 load imb.: force 20.0% Step Time Lambda 7462000 149240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14113e+03 1.21461e+04 3.26243e+01 6.50828e+01 -9.13051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46811e+04 -1.51922e+04 -1.25793e+05 3.09861e+04 -9.48073e+04 Temperature Pressure (bar) Constr. rmsd 2.96398e+02 2.37389e+01 2.08788e-04 DD step 7462499 load imb.: force 23.2% Step Time Lambda 7462500 149250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97795e+03 1.22688e+04 3.59824e+01 6.76644e+01 -9.07281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46245e+04 -1.52108e+04 -1.25213e+05 3.16551e+04 -9.35580e+04 Temperature Pressure (bar) Constr. rmsd 3.02796e+02 -8.20249e+01 2.18640e-04 DD step 7462999 load imb.: force 21.0% Step Time Lambda 7463000 149260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04371e+03 1.22231e+04 3.04203e+01 6.04433e+01 -9.12914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47276e+04 -1.53515e+04 -1.26013e+05 3.13443e+04 -9.46685e+04 Temperature Pressure (bar) Constr. rmsd 2.99823e+02 -4.13036e+01 2.02113e-04 DD step 7463499 load imb.: force 22.3% Step Time Lambda 7463500 149270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91538e+03 1.22769e+04 4.95339e+01 7.37606e+01 -9.07361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45930e+04 -1.52350e+04 -1.25248e+05 3.10364e+04 -9.42121e+04 Temperature Pressure (bar) Constr. rmsd 2.96879e+02 7.27104e+01 1.92946e-04 DD step 7463999 load imb.: force 20.5% Step Time Lambda 7464000 149280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07134e+03 1.21615e+04 3.22224e+01 3.77561e+01 -9.08629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43902e+04 -1.52325e+04 -1.25183e+05 3.14077e+04 -9.37750e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 1.73506e+01 1.90637e-04 DD step 7464499 load imb.: force 20.9% Step Time Lambda 7464500 149290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05756e+03 1.22787e+04 2.94840e+01 6.39440e+01 -9.11196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52965e+04 -1.51944e+04 -1.26181e+05 3.16817e+04 -9.44990e+04 Temperature Pressure (bar) Constr. rmsd 3.03051e+02 6.20085e+01 2.09312e-04 DD step 7464999 load imb.: force 20.3% Step Time Lambda 7465000 149300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29649e+03 1.21514e+04 2.27792e+01 4.20824e+01 -9.11018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52701e+04 -1.52154e+04 -1.26074e+05 3.14949e+04 -9.45796e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 1.35224e+01 1.92771e-04 DD step 7465499 load imb.: force 19.5% Step Time Lambda 7465500 149310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80653e+03 1.21589e+04 3.59508e+01 5.00605e+01 -9.06552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49587e+04 -1.52021e+04 -1.25765e+05 3.14443e+04 -9.43202e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 8.90117e+01 2.00811e-04 DD step 7465999 load imb.: force 20.9% Step Time Lambda 7466000 149320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99925e+03 1.23754e+04 2.39632e+01 4.38897e+01 -9.14495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46459e+04 -1.52242e+04 -1.25877e+05 3.13435e+04 -9.45335e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 -5.97179e+01 1.91463e-04 DD step 7466499 load imb.: force 21.1% Step Time Lambda 7466500 149330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10618e+03 1.21623e+04 1.89447e+01 5.85157e+01 -9.08759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50290e+04 -1.51839e+04 -1.25743e+05 3.13912e+04 -9.43516e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 5.55141e+01 2.02000e-04 DD step 7466999 load imb.: force 20.4% Step Time Lambda 7467000 149340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88386e+03 1.21558e+04 4.31595e+01 5.03279e+01 -9.07880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48904e+04 -1.52246e+04 -1.25770e+05 3.13405e+04 -9.44294e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 -2.06378e+01 1.83241e-04 DD step 7467499 load imb.: force 18.7% Step Time Lambda 7467500 149350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94118e+03 1.22670e+04 3.17398e+01 6.04228e+01 -9.08249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51927e+04 -1.52673e+04 -1.25985e+05 3.09707e+04 -9.50139e+04 Temperature Pressure (bar) Constr. rmsd 2.96250e+02 3.53879e+01 1.90455e-04 DD step 7467999 load imb.: force 22.2% Step Time Lambda 7468000 149360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81807e+03 1.23983e+04 3.13124e+01 6.21183e+01 -9.13549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52827e+04 -1.53217e+04 -1.26650e+05 3.14158e+04 -9.52337e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 1.12758e+01 1.83182e-04 DD step 7468499 load imb.: force 22.3% Step Time Lambda 7468500 149370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97689e+03 1.23123e+04 3.33110e+01 5.89036e+01 -9.06528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54055e+04 -1.52624e+04 -1.25939e+05 3.18858e+04 -9.40535e+04 Temperature Pressure (bar) Constr. rmsd 3.05004e+02 4.28593e+01 2.08222e-04 DD step 7468999 load imb.: force 20.1% Step Time Lambda 7469000 149380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23063e+03 1.24147e+04 2.52085e+01 6.13683e+01 -9.10353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53040e+04 -1.54458e+04 -1.26053e+05 3.19006e+04 -9.41525e+04 Temperature Pressure (bar) Constr. rmsd 3.05145e+02 4.08635e+01 2.10313e-04 DD step 7469499 load imb.: force 18.8% Step Time Lambda 7469500 149390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18057e+03 1.22061e+04 3.56800e+01 5.90139e+01 -9.10880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47683e+04 -1.55336e+04 -1.25909e+05 3.13296e+04 -9.45789e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 3.93478e+01 1.99305e-04 DD step 7469999 load imb.: force 19.6% Step Time Lambda 7470000 149400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01031e+03 1.23115e+04 3.12973e+01 5.07157e+01 -9.10423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48422e+04 -1.53163e+04 -1.25797e+05 3.16762e+04 -9.41209e+04 Temperature Pressure (bar) Constr. rmsd 3.02998e+02 7.01011e+01 2.04169e-04 DD step 7470499 load imb.: force 17.9% Step Time Lambda 7470500 149410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05990e+03 1.23931e+04 3.36624e+01 7.43075e+01 -9.12726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45846e+04 -1.53444e+04 -1.25641e+05 3.11728e+04 -9.44678e+04 Temperature Pressure (bar) Constr. rmsd 2.98183e+02 5.63131e+01 1.96309e-04 DD step 7470999 load imb.: force 19.9% Step Time Lambda 7471000 149420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07600e+03 1.21368e+04 3.10715e+01 5.74940e+01 -9.08673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48331e+04 -1.51368e+04 -1.25536e+05 3.11160e+04 -9.44199e+04 Temperature Pressure (bar) Constr. rmsd 2.97640e+02 7.99773e+01 2.02094e-04 DD step 7471499 load imb.: force 20.8% Step Time Lambda 7471500 149430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14464e+03 1.22354e+04 3.77262e+01 5.64865e+01 -9.11887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49843e+04 -1.54047e+04 -1.26103e+05 3.09535e+04 -9.51499e+04 Temperature Pressure (bar) Constr. rmsd 2.96086e+02 9.24400e+00 1.86007e-04 DD step 7471999 load imb.: force 18.5% Step Time Lambda 7472000 149440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08178e+03 1.24046e+04 2.68152e+01 6.70962e+01 -9.06952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56493e+04 -1.54456e+04 -1.26210e+05 3.13957e+04 -9.48142e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 3.51006e+01 1.98122e-04 DD step 7472499 load imb.: force 18.5% Step Time Lambda 7472500 149450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07554e+03 1.21498e+04 3.22291e+01 5.32076e+01 -9.11976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45209e+04 -1.53808e+04 -1.25789e+05 3.12211e+04 -9.45675e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 -1.58586e+01 2.03700e-04 DD step 7472999 load imb.: force 21.3% Step Time Lambda 7473000 149460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25305e+03 1.22911e+04 3.16781e+01 6.08704e+01 -9.06119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55323e+04 -1.52292e+04 -1.25737e+05 3.11496e+04 -9.45870e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 9.72056e+01 1.92538e-04 DD step 7473499 load imb.: force 20.4% Step Time Lambda 7473500 149470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87635e+03 1.21715e+04 2.06507e+01 6.69455e+01 -9.09626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48011e+04 -1.50618e+04 -1.25690e+05 3.13880e+04 -9.43020e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 6.15784e+01 2.01605e-04 DD step 7473999 load imb.: force 18.7% Step Time Lambda 7474000 149480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07967e+03 1.23619e+04 3.63118e+01 6.50284e+01 -9.10602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46981e+04 -1.54183e+04 -1.25634e+05 3.12502e+04 -9.43835e+04 Temperature Pressure (bar) Constr. rmsd 2.98924e+02 -9.51523e+01 1.95363e-04 DD step 7474499 load imb.: force 17.5% Step Time Lambda 7474500 149490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04970e+03 1.23296e+04 1.54658e+01 7.25340e+01 -9.08698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50638e+04 -1.52712e+04 -1.25737e+05 3.09145e+04 -9.48230e+04 Temperature Pressure (bar) Constr. rmsd 2.95712e+02 6.12116e+00 1.86050e-04 DD step 7474999 load imb.: force 16.6% Step Time Lambda 7475000 149500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95676e+03 1.23949e+04 5.22837e+01 5.23046e+01 -9.10335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48982e+04 -1.52424e+04 -1.25718e+05 3.16333e+04 -9.40845e+04 Temperature Pressure (bar) Constr. rmsd 3.02588e+02 5.61329e+01 1.96749e-04 DD step 7475499 load imb.: force 19.4% Step Time Lambda 7475500 149510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10156e+03 1.22412e+04 3.27502e+01 6.88546e+01 -9.08752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51724e+04 -1.52591e+04 -1.25862e+05 3.10443e+04 -9.48181e+04 Temperature Pressure (bar) Constr. rmsd 2.96954e+02 -1.17855e+02 1.94337e-04 DD step 7475999 load imb.: force 18.3% Step Time Lambda 7476000 149520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13507e+03 1.23335e+04 2.42907e+01 6.16425e+01 -9.06415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50970e+04 -1.52362e+04 -1.25420e+05 3.07760e+04 -9.46443e+04 Temperature Pressure (bar) Constr. rmsd 2.94387e+02 -5.52474e+01 1.98734e-04 DD step 7476499 load imb.: force 18.2% Step Time Lambda 7476500 149530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16155e+03 1.22039e+04 2.98290e+01 5.88428e+01 -9.13837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49708e+04 -1.52122e+04 -1.26113e+05 3.13406e+04 -9.47719e+04 Temperature Pressure (bar) Constr. rmsd 2.99788e+02 1.45523e+02 1.92312e-04 DD step 7476999 load imb.: force 19.2% Step Time Lambda 7477000 149540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08339e+03 1.20586e+04 4.42632e+01 4.37595e+01 -9.10698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48446e+04 -1.52106e+04 -1.25895e+05 3.14532e+04 -9.44417e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 -5.32723e+01 1.92672e-04 DD step 7477499 load imb.: force 21.0% Step Time Lambda 7477500 149550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08663e+03 1.21857e+04 2.79867e+01 5.21944e+01 -9.05071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48938e+04 -1.52357e+04 -1.25284e+05 3.16328e+04 -9.36513e+04 Temperature Pressure (bar) Constr. rmsd 3.02583e+02 8.35419e+01 2.03564e-04 DD step 7477999 load imb.: force 19.8% Step Time Lambda 7478000 149560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15143e+03 1.21537e+04 2.93330e+01 4.50539e+01 -9.12076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52151e+04 -1.54383e+04 -1.26482e+05 3.15405e+04 -9.49410e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 -2.20871e+01 1.96357e-04 DD step 7478499 load imb.: force 19.2% Step Time Lambda 7478500 149570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03106e+03 1.23063e+04 3.50908e+01 6.25261e+01 -9.03866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55343e+04 -1.53779e+04 -1.25864e+05 3.12410e+04 -9.46228e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 8.54433e+01 2.00371e-04 DD step 7478999 load imb.: force 20.1% Step Time Lambda 7479000 149580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13366e+03 1.23403e+04 2.29004e+01 7.12477e+01 -9.05275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53625e+04 -1.53790e+04 -1.25701e+05 3.10395e+04 -9.46614e+04 Temperature Pressure (bar) Constr. rmsd 2.96908e+02 7.27220e+01 2.08700e-04 DD step 7479499 load imb.: force 18.8% Step Time Lambda 7479500 149590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14995e+03 1.23114e+04 2.80205e+01 5.66727e+01 -9.09951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48740e+04 -1.53612e+04 -1.25684e+05 3.15478e+04 -9.41365e+04 Temperature Pressure (bar) Constr. rmsd 3.01770e+02 5.50592e+01 2.09143e-04 DD step 7479999 load imb.: force 22.5% Step Time Lambda 7480000 149600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23034e+03 1.22424e+04 4.32769e+01 4.85997e+01 -9.12908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53405e+04 -1.53349e+04 -1.26402e+05 3.14119e+04 -9.49898e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 1.24623e+02 2.03685e-04 DD step 7480499 load imb.: force 18.4% Step Time Lambda 7480500 149610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12290e+03 1.22796e+04 3.51373e+01 6.34618e+01 -9.17476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49063e+04 -1.53226e+04 -1.26475e+05 3.12788e+04 -9.51966e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 2.40178e+01 1.97396e-04 DD step 7480999 load imb.: force 20.5% Step Time Lambda 7481000 149620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28172e+03 1.23386e+04 2.53447e+01 8.47465e+01 -9.10501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47064e+04 -1.54497e+04 -1.25476e+05 3.14676e+04 -9.40082e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 -5.67197e+01 1.88704e-04 DD step 7481499 load imb.: force 20.6% Step Time Lambda 7481500 149630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04191e+03 1.22520e+04 2.42669e+01 7.07994e+01 -9.07382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55949e+04 -1.51800e+04 -1.26124e+05 3.11684e+04 -9.49557e+04 Temperature Pressure (bar) Constr. rmsd 2.98141e+02 8.41293e+01 1.91827e-04 DD step 7481999 load imb.: force 22.2% Step Time Lambda 7482000 149640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90833e+03 1.20224e+04 4.90655e+01 6.10647e+01 -9.12625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42302e+04 -1.50631e+04 -1.25515e+05 3.10038e+04 -9.45111e+04 Temperature Pressure (bar) Constr. rmsd 2.96567e+02 1.90193e+00 1.93643e-04 DD step 7482499 load imb.: force 21.7% Step Time Lambda 7482500 149650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12989e+03 1.19089e+04 2.66197e+01 6.08510e+01 -9.13121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39348e+04 -1.51255e+04 -1.25246e+05 3.12129e+04 -9.40332e+04 Temperature Pressure (bar) Constr. rmsd 2.98566e+02 -1.08499e+01 1.90357e-04 DD step 7482999 load imb.: force 21.2% Step Time Lambda 7483000 149660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07438e+03 1.20569e+04 1.97033e+01 7.28345e+01 -9.09888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44051e+04 -1.52325e+04 -1.25403e+05 3.12811e+04 -9.41215e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 3.97119e+01 1.85474e-04 DD step 7483499 load imb.: force 19.7% Step Time Lambda 7483500 149670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08529e+03 1.23769e+04 2.69060e+01 4.49950e+01 -9.06655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55141e+04 -1.52937e+04 -1.25939e+05 3.10763e+04 -9.48630e+04 Temperature Pressure (bar) Constr. rmsd 2.97260e+02 8.98752e+01 1.94822e-04 DD step 7483999 load imb.: force 18.5% Step Time Lambda 7484000 149680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13262e+03 1.21281e+04 2.45473e+01 6.87993e+01 -9.09977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46700e+04 -1.52386e+04 -1.25552e+05 3.14102e+04 -9.41420e+04 Temperature Pressure (bar) Constr. rmsd 3.00454e+02 -2.41405e+01 2.05190e-04 DD step 7484499 load imb.: force 19.7% Step Time Lambda 7484500 149690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10219e+03 1.24029e+04 3.50865e+01 6.21086e+01 -9.05815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51667e+04 -1.52550e+04 -1.25401e+05 3.15721e+04 -9.38288e+04 Temperature Pressure (bar) Constr. rmsd 3.02003e+02 3.76982e+01 1.91347e-04 DD step 7484999 load imb.: force 16.7% Step Time Lambda 7485000 149700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81493e+03 1.21248e+04 2.89668e+01 4.91220e+01 -9.08881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41212e+04 -1.52843e+04 -1.25276e+05 3.17777e+04 -9.34981e+04 Temperature Pressure (bar) Constr. rmsd 3.03969e+02 -4.95957e+01 2.07959e-04 DD step 7485499 load imb.: force 21.0% Step Time Lambda 7485500 149710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09169e+03 1.20605e+04 2.69682e+01 6.70216e+01 -9.08884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46616e+04 -1.52288e+04 -1.25533e+05 3.15463e+04 -9.39863e+04 Temperature Pressure (bar) Constr. rmsd 3.01756e+02 3.96024e+01 1.96505e-04 DD step 7485999 load imb.: force 19.8% Step Time Lambda 7486000 149720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88992e+03 1.21591e+04 2.16685e+01 6.66194e+01 -9.07627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41818e+04 -1.51829e+04 -1.24990e+05 3.14960e+04 -9.34940e+04 Temperature Pressure (bar) Constr. rmsd 3.01275e+02 -2.08184e+01 1.97813e-04 DD step 7486499 load imb.: force 20.1% Step Time Lambda 7486500 149730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13673e+03 1.21475e+04 3.07330e+01 4.58929e+01 -9.17693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48757e+04 -1.53279e+04 -1.26612e+05 3.15346e+04 -9.50775e+04 Temperature Pressure (bar) Constr. rmsd 3.01644e+02 1.25447e+01 1.95804e-04 DD step 7486999 load imb.: force 21.1% Step Time Lambda 7487000 149740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94804e+03 1.21117e+04 3.04805e+01 6.78396e+01 -9.12188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44838e+04 -1.51807e+04 -1.25725e+05 3.10456e+04 -9.46797e+04 Temperature Pressure (bar) Constr. rmsd 2.96966e+02 -6.57159e+01 1.94295e-04 DD step 7487499 load imb.: force 21.4% Step Time Lambda 7487500 149750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98891e+03 1.20221e+04 5.26546e+01 3.30473e+01 -9.08475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47460e+04 -1.52469e+04 -1.25744e+05 3.17223e+04 -9.40214e+04 Temperature Pressure (bar) Constr. rmsd 3.03439e+02 -1.79731e+01 2.10267e-04 DD step 7487999 load imb.: force 20.4% Step Time Lambda 7488000 149760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08748e+03 1.22062e+04 3.95810e+01 8.75939e+01 -9.11181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49765e+04 -1.52218e+04 -1.25896e+05 3.11373e+04 -9.47582e+04 Temperature Pressure (bar) Constr. rmsd 2.97844e+02 -2.31854e+01 1.94520e-04 DD step 7488499 load imb.: force 18.4% Step Time Lambda 7488500 149770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02643e+03 1.21884e+04 3.95967e+01 5.68513e+01 -9.13145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43663e+04 -1.52865e+04 -1.25656e+05 3.13642e+04 -9.42918e+04 Temperature Pressure (bar) Constr. rmsd 3.00014e+02 -3.75005e+01 2.01531e-04 DD step 7488999 load imb.: force 18.0% Step Time Lambda 7489000 149780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10396e+03 1.24066e+04 3.03701e+01 4.92194e+01 -9.09910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46345e+04 -1.53571e+04 -1.25392e+05 3.12889e+04 -9.41036e+04 Temperature Pressure (bar) Constr. rmsd 2.99293e+02 -8.58782e+01 1.91685e-04 DD step 7489499 load imb.: force 19.4% Step Time Lambda 7489500 149790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98766e+03 1.23492e+04 2.55549e+01 7.91074e+01 -9.12998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43718e+04 -1.53903e+04 -1.25620e+05 3.12792e+04 -9.43412e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 -6.33519e+01 1.91654e-04 DD step 7489999 load imb.: force 20.2% Step Time Lambda 7490000 149800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18364e+03 1.22189e+04 1.91050e+01 7.12376e+01 -9.14082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45494e+04 -1.52796e+04 -1.25744e+05 3.14230e+04 -9.43213e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 5.12745e+01 2.01529e-04 DD step 7490499 load imb.: force 21.3% Step Time Lambda 7490500 149810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12202e+03 1.22045e+04 2.44944e+01 6.03029e+01 -9.11123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48681e+04 -1.52720e+04 -1.25841e+05 3.12898e+04 -9.45512e+04 Temperature Pressure (bar) Constr. rmsd 2.99303e+02 5.02719e+01 2.03423e-04 DD step 7490999 load imb.: force 19.5% Step Time Lambda 7491000 149820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83824e+03 1.24222e+04 3.34873e+01 6.99066e+01 -9.10880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52329e+04 -1.54756e+04 -1.26433e+05 3.15781e+04 -9.48546e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 2.02579e+01 2.05176e-04 DD step 7491499 load imb.: force 22.9% Step Time Lambda 7491500 149830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32700e+03 1.23137e+04 2.59804e+01 7.13593e+01 -9.16049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46966e+04 -1.53516e+04 -1.25915e+05 3.15769e+04 -9.43382e+04 Temperature Pressure (bar) Constr. rmsd 3.02049e+02 3.82280e+01 1.91486e-04 DD step 7491999 load imb.: force 21.6% Step Time Lambda 7492000 149840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06367e+03 1.21453e+04 3.68911e+01 4.82330e+01 -9.12241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44162e+04 -1.52178e+04 -1.25564e+05 3.13224e+04 -9.42416e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 2.09121e+00 2.00577e-04 DD step 7492499 load imb.: force 19.2% Step Time Lambda 7492500 149850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01499e+03 1.21922e+04 2.59214e+01 6.08223e+01 -9.13481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45104e+04 -1.52016e+04 -1.25766e+05 3.18077e+04 -9.39584e+04 Temperature Pressure (bar) Constr. rmsd 3.04256e+02 8.70617e+01 2.05216e-04 DD step 7492999 load imb.: force 18.8% Step Time Lambda 7493000 149860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12358e+03 1.22687e+04 1.98294e+01 6.28625e+01 -9.13612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50212e+04 -1.53545e+04 -1.26262e+05 3.15672e+04 -9.46948e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 1.33855e+01 2.06994e-04 DD step 7493499 load imb.: force 20.4% Step Time Lambda 7493500 149870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10503e+03 1.22271e+04 2.91588e+01 5.18513e+01 -9.12304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48625e+04 -1.52600e+04 -1.25940e+05 3.16483e+04 -9.42915e+04 Temperature Pressure (bar) Constr. rmsd 3.02731e+02 -1.08586e+02 1.92986e-04 DD step 7493999 load imb.: force 18.7% Step Time Lambda 7494000 149880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02091e+03 1.22510e+04 2.74441e+01 5.22654e+01 -9.16367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49220e+04 -1.52549e+04 -1.26462e+05 3.17669e+04 -9.46951e+04 Temperature Pressure (bar) Constr. rmsd 3.03866e+02 -5.28602e+01 1.94291e-04 DD step 7494499 load imb.: force 20.3% Step Time Lambda 7494500 149890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03711e+03 1.22936e+04 2.86385e+01 5.15190e+01 -9.12333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47284e+04 -1.53172e+04 -1.25868e+05 3.18718e+04 -9.39962e+04 Temperature Pressure (bar) Constr. rmsd 3.04869e+02 -3.01649e+00 1.97445e-04 DD step 7494999 load imb.: force 23.7% Step Time Lambda 7495000 149900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04580e+03 1.22372e+04 2.55806e+01 5.90869e+01 -9.09958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49959e+04 -1.52560e+04 -1.25880e+05 3.16779e+04 -9.42021e+04 Temperature Pressure (bar) Constr. rmsd 3.03015e+02 7.56495e+01 2.04995e-04 DD step 7495499 load imb.: force 18.4% Step Time Lambda 7495500 149910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96006e+03 1.19257e+04 3.63661e+01 5.94395e+01 -9.11050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44832e+04 -1.51264e+04 -1.25733e+05 3.14702e+04 -9.42628e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 -6.89453e+01 1.92310e-04 DD step 7495999 load imb.: force 24.6% Step Time Lambda 7496000 149920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06205e+03 1.20325e+04 4.34425e+01 6.57974e+01 -9.05923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46223e+04 -1.52465e+04 -1.25257e+05 3.14063e+04 -9.38510e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 7.19035e+01 1.93083e-04 DD step 7496499 load imb.: force 19.3% Step Time Lambda 7496500 149930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18283e+03 1.21791e+04 3.78219e+01 3.49605e+01 -9.13025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48124e+04 -1.52943e+04 -1.25975e+05 3.17981e+04 -9.41765e+04 Temperature Pressure (bar) Constr. rmsd 3.04164e+02 -6.65777e+01 2.13950e-04 DD step 7496999 load imb.: force 20.9% Step Time Lambda 7497000 149940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00435e+03 1.19590e+04 4.92162e+01 6.46852e+01 -9.08164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43864e+04 -1.50705e+04 -1.25196e+05 3.17674e+04 -9.34286e+04 Temperature Pressure (bar) Constr. rmsd 3.03871e+02 6.71925e+00 2.08248e-04 DD step 7497499 load imb.: force 21.2% Step Time Lambda 7497500 149950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01315e+03 1.22301e+04 4.27673e+01 6.05689e+01 -9.12358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47257e+04 -1.52726e+04 -1.25887e+05 3.14616e+04 -9.44259e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 -8.03919e+00 1.94624e-04 DD step 7497999 load imb.: force 20.8% Step Time Lambda 7498000 149960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85223e+03 1.21676e+04 3.41329e+01 7.81338e+01 -9.07079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47627e+04 -1.52249e+04 -1.25563e+05 3.18050e+04 -9.37584e+04 Temperature Pressure (bar) Constr. rmsd 3.04230e+02 4.51712e+01 2.10997e-04 DD step 7498499 load imb.: force 19.6% Step Time Lambda 7498500 149970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12684e+03 1.21055e+04 2.61530e+01 6.29551e+01 -9.09959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45997e+04 -1.53183e+04 -1.25592e+05 3.16420e+04 -9.39505e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 -1.03184e+01 1.93135e-04 DD step 7498999 load imb.: force 19.3% Step Time Lambda 7499000 149980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00821e+03 1.22139e+04 4.11567e+01 5.84285e+01 -9.13234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50055e+04 -1.53150e+04 -1.26322e+05 3.12843e+04 -9.50379e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 1.87949e+01 1.99801e-04 DD step 7499499 load imb.: force 18.6% Step Time Lambda 7499500 149990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17008e+03 1.21209e+04 3.81657e+01 7.25079e+01 -9.14109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49911e+04 -1.52268e+04 -1.26227e+05 3.14143e+04 -9.48128e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 -4.09091e+01 1.90895e-04 DD step 7499999 load imb.: force 17.2% Step Time Lambda 7500000 150000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08504e+03 1.21226e+04 5.17817e+01 5.67543e+01 -9.04258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51000e+04 -1.52855e+04 -1.25495e+05 3.10673e+04 -9.44278e+04 Temperature Pressure (bar) Constr. rmsd 2.97174e+02 -3.91736e+01 2.00577e-04 DD step 7500499 load imb.: force 20.1% Step Time Lambda 7500500 150010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18936e+03 1.23201e+04 2.56661e+01 4.43140e+01 -9.09559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48371e+04 -1.55434e+04 -1.25757e+05 3.12199e+04 -9.45370e+04 Temperature Pressure (bar) Constr. rmsd 2.98634e+02 -9.78951e+01 1.92066e-04 DD step 7500999 load imb.: force 18.4% Step Time Lambda 7501000 150020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08835e+03 1.21451e+04 2.46058e+01 5.31637e+01 -9.15672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46982e+04 -1.52309e+04 -1.26185e+05 3.08434e+04 -9.53416e+04 Temperature Pressure (bar) Constr. rmsd 2.95032e+02 -2.21738e+01 1.85895e-04 DD step 7501499 load imb.: force 19.8% Step Time Lambda 7501500 150030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06061e+03 1.21768e+04 1.89261e+01 4.82903e+01 -9.16698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43583e+04 -1.51592e+04 -1.25883e+05 3.19129e+04 -9.39699e+04 Temperature Pressure (bar) Constr. rmsd 3.05263e+02 -3.43251e+01 2.14103e-04 DD step 7501999 load imb.: force 18.1% Step Time Lambda 7502000 150040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03508e+03 1.21485e+04 3.52453e+01 4.99278e+01 -9.13236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44437e+04 -1.51493e+04 -1.25648e+05 3.17386e+04 -9.39093e+04 Temperature Pressure (bar) Constr. rmsd 3.03595e+02 -2.56545e+01 2.07881e-04 DD step 7502499 load imb.: force 17.7% Step Time Lambda 7502500 150050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31838e+03 1.21101e+04 1.91025e+01 6.09298e+01 -9.17709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48466e+04 -1.52567e+04 -1.26366e+05 3.16627e+04 -9.47029e+04 Temperature Pressure (bar) Constr. rmsd 3.02869e+02 -5.49930e+01 2.08150e-04 DD step 7502999 load imb.: force 18.8% Step Time Lambda 7503000 150060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04779e+03 1.23117e+04 2.01805e+01 6.30654e+01 -9.10684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49820e+04 -1.52017e+04 -1.25809e+05 3.12294e+04 -9.45799e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 1.32863e+01 2.03775e-04 DD step 7503499 load imb.: force 17.9% Step Time Lambda 7503500 150070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94713e+03 1.24311e+04 3.27145e+01 9.15884e+01 -9.08583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54766e+04 -1.54104e+04 -1.26243e+05 3.12056e+04 -9.50370e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 4.70551e+01 1.93882e-04 DD step 7503999 load imb.: force 20.8% Step Time Lambda 7504000 150080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96870e+03 1.22205e+04 3.02046e+01 4.99352e+01 -9.11335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44999e+04 -1.51873e+04 -1.25551e+05 3.11810e+04 -9.43703e+04 Temperature Pressure (bar) Constr. rmsd 2.98262e+02 -4.33843e+01 1.87427e-04 DD step 7504499 load imb.: force 18.3% Step Time Lambda 7504500 150090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05700e+03 1.22556e+04 3.36564e+01 6.25227e+01 -9.07124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48537e+04 -1.52279e+04 -1.25385e+05 3.17876e+04 -9.35977e+04 Temperature Pressure (bar) Constr. rmsd 3.04064e+02 8.88983e+00 2.00612e-04 DD step 7504999 load imb.: force 20.4% Step Time Lambda 7505000 150100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05602e+03 1.23050e+04 1.86124e+01 5.23915e+01 -9.10501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48564e+04 -1.52062e+04 -1.25681e+05 3.08367e+04 -9.48440e+04 Temperature Pressure (bar) Constr. rmsd 2.94968e+02 -5.10661e+01 1.90949e-04 DD step 7505499 load imb.: force 18.4% Step Time Lambda 7505500 150110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06904e+03 1.19936e+04 3.13958e+01 8.40833e+01 -9.07024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40851e+04 -1.50932e+04 -1.24703e+05 3.13579e+04 -9.33447e+04 Temperature Pressure (bar) Constr. rmsd 2.99953e+02 -1.16710e+01 1.93522e-04 DD step 7505999 load imb.: force 21.5% Step Time Lambda 7506000 150120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92040e+03 1.21478e+04 2.76537e+01 5.67457e+01 -9.06348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45779e+04 -1.51895e+04 -1.25250e+05 3.13509e+04 -9.38986e+04 Temperature Pressure (bar) Constr. rmsd 2.99887e+02 5.50304e+01 2.01493e-04 DD step 7506499 load imb.: force 18.1% Step Time Lambda 7506500 150130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09971e+03 1.20836e+04 4.27129e+01 4.75033e+01 -9.13671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48970e+04 -1.53279e+04 -1.26319e+05 3.12245e+04 -9.50941e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 7.08733e+01 1.92388e-04 DD step 7506999 load imb.: force 19.3% Step Time Lambda 7507000 150140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00881e+03 1.20729e+04 2.86528e+01 5.45172e+01 -9.07667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46794e+04 -1.51469e+04 -1.25428e+05 3.13066e+04 -9.41215e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 4.06183e+01 1.94116e-04 DD step 7507499 load imb.: force 19.6% Step Time Lambda 7507500 150150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11744e+03 1.21616e+04 4.61754e+01 5.99042e+01 -9.09274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50799e+04 -1.53087e+04 -1.25931e+05 3.13510e+04 -9.45797e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -9.95666e+00 1.94632e-04 DD step 7507999 load imb.: force 17.9% Step Time Lambda 7508000 150160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17811e+03 1.21542e+04 2.39233e+01 5.34884e+01 -9.09251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48334e+04 -1.53378e+04 -1.25687e+05 3.19819e+04 -9.37046e+04 Temperature Pressure (bar) Constr. rmsd 3.05922e+02 -4.86506e+01 2.01710e-04 DD step 7508499 load imb.: force 20.0% Step Time Lambda 7508500 150170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92170e+03 1.21561e+04 2.19903e+01 5.77129e+01 -9.09640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44400e+04 -1.51401e+04 -1.25387e+05 3.14734e+04 -9.39133e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 -1.66078e+01 2.06942e-04 DD step 7508999 load imb.: force 20.0% Step Time Lambda 7509000 150180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30200e+03 1.20094e+04 2.11788e+01 6.88444e+01 -9.16697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42054e+04 -1.51727e+04 -1.25646e+05 3.15240e+04 -9.41223e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 -1.99693e+00 1.90959e-04 DD step 7509499 load imb.: force 22.3% Step Time Lambda 7509500 150190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22152e+03 1.24176e+04 2.16950e+01 5.78868e+01 -9.11290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51416e+04 -1.54669e+04 -1.26019e+05 3.13744e+04 -9.46444e+04 Temperature Pressure (bar) Constr. rmsd 3.00112e+02 -3.17235e+01 1.99337e-04 DD step 7509999 load imb.: force 19.9% Step Time Lambda 7510000 150200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02809e+03 1.21734e+04 2.77454e+01 6.22858e+01 -9.13937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44735e+04 -1.52255e+04 -1.25801e+05 3.14824e+04 -9.43188e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 2.37316e+01 2.06857e-04 DD step 7510499 load imb.: force 20.1% Step Time Lambda 7510500 150210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91637e+03 1.22496e+04 2.75696e+01 6.68147e+01 -9.10811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52053e+04 -1.52065e+04 -1.26232e+05 3.10069e+04 -9.52255e+04 Temperature Pressure (bar) Constr. rmsd 2.96597e+02 1.48080e+01 1.91545e-04 DD step 7510999 load imb.: force 19.2% Step Time Lambda 7511000 150220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92304e+03 1.23576e+04 3.20136e+01 4.06226e+01 -9.12034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48543e+04 -1.51772e+04 -1.25882e+05 3.12813e+04 -9.46003e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 3.61591e+00 1.93792e-04 DD step 7511499 load imb.: force 23.3% Step Time Lambda 7511500 150230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93991e+03 1.20879e+04 3.03962e+01 5.81128e+01 -9.11036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40666e+04 -1.51264e+04 -1.25180e+05 3.17077e+04 -9.34725e+04 Temperature Pressure (bar) Constr. rmsd 3.03299e+02 1.15741e+01 1.95555e-04 DD step 7511999 load imb.: force 20.4% Step Time Lambda 7512000 150240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90496e+03 1.22597e+04 3.17855e+01 7.47270e+01 -9.08901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49585e+04 -1.51069e+04 -1.25684e+05 3.09868e+04 -9.46975e+04 Temperature Pressure (bar) Constr. rmsd 2.96404e+02 3.86460e+00 1.86651e-04 DD step 7512499 load imb.: force 23.9% Step Time Lambda 7512500 150250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00668e+03 1.20110e+04 4.41688e+01 8.05325e+01 -9.11598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46778e+04 -1.53407e+04 -1.26036e+05 3.15466e+04 -9.44893e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 1.01599e+02 1.82628e-04 DD step 7512999 load imb.: force 18.4% Step Time Lambda 7513000 150260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02724e+03 1.21774e+04 4.86931e+01 4.98238e+01 -9.09315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48239e+04 -1.50816e+04 -1.25534e+05 3.17996e+04 -9.37343e+04 Temperature Pressure (bar) Constr. rmsd 3.04178e+02 -5.78022e+00 1.92504e-04 DD step 7513499 load imb.: force 21.4% Step Time Lambda 7513500 150270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14914e+03 1.22967e+04 3.03560e+01 8.05570e+01 -9.11017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41366e+04 -1.51777e+04 -1.24859e+05 3.10640e+04 -9.37954e+04 Temperature Pressure (bar) Constr. rmsd 2.97142e+02 -1.08869e+02 1.99061e-04 DD step 7513999 load imb.: force 19.4% Step Time Lambda 7514000 150280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19290e+03 1.21949e+04 3.03459e+01 7.42658e+01 -9.14796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44892e+04 -1.52576e+04 -1.25734e+05 3.08688e+04 -9.48651e+04 Temperature Pressure (bar) Constr. rmsd 2.95275e+02 2.50863e+01 1.99928e-04 DD step 7514499 load imb.: force 19.0% Step Time Lambda 7514500 150290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25322e+03 1.22019e+04 4.18801e+01 6.70914e+01 -9.08595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46442e+04 -1.51815e+04 -1.25121e+05 3.15512e+04 -9.35700e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 -7.20388e+01 1.91758e-04 DD step 7514999 load imb.: force 19.7% Step Time Lambda 7515000 150300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99791e+03 1.22817e+04 4.38531e+01 6.94000e+01 -9.12905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44922e+04 -1.51849e+04 -1.25575e+05 3.13642e+04 -9.42107e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 3.86167e+01 1.87619e-04 DD step 7515499 load imb.: force 23.1% Step Time Lambda 7515500 150310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93834e+03 1.23311e+04 4.33163e+01 4.89529e+01 -9.09950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53122e+04 -1.53293e+04 -1.26275e+05 3.15652e+04 -9.47095e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 -3.16727e+01 1.98041e-04 DD step 7515999 load imb.: force 19.0% Step Time Lambda 7516000 150320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96102e+03 1.22569e+04 2.68073e+01 5.67822e+01 -9.07696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42493e+04 -1.52405e+04 -1.24958e+05 3.19935e+04 -9.29643e+04 Temperature Pressure (bar) Constr. rmsd 3.06034e+02 1.36166e+01 2.04618e-04 DD step 7516499 load imb.: force 17.4% Step Time Lambda 7516500 150330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03091e+03 1.22358e+04 3.31265e+01 4.51011e+01 -9.07286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49119e+04 -1.53142e+04 -1.25610e+05 3.12131e+04 -9.43966e+04 Temperature Pressure (bar) Constr. rmsd 2.98569e+02 4.83521e+01 1.92570e-04 DD step 7516999 load imb.: force 18.9% Step Time Lambda 7517000 150340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24104e+03 1.21372e+04 2.73041e+01 5.89496e+01 -9.09542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52293e+04 -1.52400e+04 -1.25959e+05 3.12552e+04 -9.47039e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 8.52687e+01 1.90713e-04 DD step 7517499 load imb.: force 21.5% Step Time Lambda 7517500 150350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15276e+03 1.21622e+04 2.90816e+01 4.87124e+01 -9.09135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52073e+04 -1.53469e+04 -1.26075e+05 3.12155e+04 -9.48594e+04 Temperature Pressure (bar) Constr. rmsd 2.98591e+02 -6.21125e-01 1.84766e-04 DD step 7517999 load imb.: force 18.0% Step Time Lambda 7518000 150360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09868e+03 1.22272e+04 3.14581e+01 5.28500e+01 -9.06404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48129e+04 -1.52966e+04 -1.25340e+05 3.14739e+04 -9.38659e+04 Temperature Pressure (bar) Constr. rmsd 3.01063e+02 -4.30782e+01 1.94761e-04 DD step 7518499 load imb.: force 18.9% Step Time Lambda 7518500 150370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14351e+03 1.21511e+04 2.29762e+01 6.31896e+01 -9.10832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49024e+04 -1.54076e+04 -1.26012e+05 3.14502e+04 -9.45621e+04 Temperature Pressure (bar) Constr. rmsd 3.00836e+02 -3.61867e+01 2.05209e-04 DD step 7518999 load imb.: force 20.0% Step Time Lambda 7519000 150380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03075e+03 1.22190e+04 2.94854e+01 6.85416e+01 -9.09240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46882e+04 -1.52192e+04 -1.25484e+05 3.16323e+04 -9.38512e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 1.60464e+02 2.08037e-04 DD step 7519499 load imb.: force 19.2% Step Time Lambda 7519500 150390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16946e+03 1.22901e+04 3.16774e+01 3.60505e+01 -9.09850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45090e+04 -1.53057e+04 -1.25272e+05 3.17143e+04 -9.35581e+04 Temperature Pressure (bar) Constr. rmsd 3.03363e+02 9.27654e+01 2.05178e-04 DD step 7519999 load imb.: force 19.1% Step Time Lambda 7520000 150400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89816e+03 1.24407e+04 4.08115e+01 9.20870e+01 -9.08623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46560e+04 -1.53454e+04 -1.25392e+05 3.09297e+04 -9.44622e+04 Temperature Pressure (bar) Constr. rmsd 2.95858e+02 3.31261e+01 1.92054e-04 DD step 7520499 load imb.: force 18.7% Step Time Lambda 7520500 150410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87377e+03 1.22268e+04 3.54384e+01 5.98559e+01 -9.18253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47547e+04 -1.51756e+04 -1.26560e+05 3.10085e+04 -9.55513e+04 Temperature Pressure (bar) Constr. rmsd 2.96611e+02 3.62215e+00 1.92583e-04 DD step 7520999 load imb.: force 18.4% Step Time Lambda 7521000 150420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95896e+03 1.21618e+04 4.64697e+01 3.86815e+01 -9.15235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47942e+04 -1.53077e+04 -1.26419e+05 3.14473e+04 -9.49721e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 -1.40952e+00 1.99761e-04 DD step 7521499 load imb.: force 19.8% Step Time Lambda 7521500 150430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83458e+03 1.18134e+04 3.76955e+01 3.81039e+01 -9.10885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44095e+04 -1.50555e+04 -1.25830e+05 3.14511e+04 -9.43786e+04 Temperature Pressure (bar) Constr. rmsd 3.00845e+02 7.11994e+01 1.85642e-04 DD step 7521999 load imb.: force 22.4% Step Time Lambda 7522000 150440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16279e+03 1.22304e+04 3.41821e+01 5.77677e+01 -9.13709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53067e+04 -1.54045e+04 -1.26597e+05 3.16081e+04 -9.49889e+04 Temperature Pressure (bar) Constr. rmsd 3.02347e+02 7.36338e-02 1.96301e-04 DD step 7522499 load imb.: force 19.7% Step Time Lambda 7522500 150450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21582e+03 1.21964e+04 4.81782e+01 8.74405e+01 -9.05277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50384e+04 -1.53704e+04 -1.25389e+05 3.11392e+04 -9.42494e+04 Temperature Pressure (bar) Constr. rmsd 2.97862e+02 -8.14943e+00 1.95139e-04 DD step 7522999 load imb.: force 20.1% Step Time Lambda 7523000 150460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02550e+03 1.23161e+04 5.49984e+01 5.74475e+01 -9.14278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49717e+04 -1.54331e+04 -1.26379e+05 3.13373e+04 -9.50413e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 4.40104e+00 1.95994e-04 DD step 7523499 load imb.: force 20.0% Step Time Lambda 7523500 150470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10160e+03 1.20991e+04 2.46391e+01 7.79102e+01 -9.12792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43176e+04 -1.52804e+04 -1.25574e+05 3.13452e+04 -9.42288e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 -4.70715e+01 2.00094e-04 DD step 7523999 load imb.: force 21.3% Step Time Lambda 7524000 150480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00724e+03 1.23990e+04 2.59062e+01 6.83929e+01 -9.12980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50024e+04 -1.53999e+04 -1.26200e+05 3.12076e+04 -9.49922e+04 Temperature Pressure (bar) Constr. rmsd 2.98516e+02 1.26797e+01 2.00840e-04 DD step 7524499 load imb.: force 21.4% Step Time Lambda 7524500 150490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04345e+03 1.21297e+04 4.45918e+01 5.45895e+01 -9.13262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45808e+04 -1.52158e+04 -1.25850e+05 3.15464e+04 -9.43040e+04 Temperature Pressure (bar) Constr. rmsd 3.01757e+02 -6.04663e+01 1.95762e-04 DD step 7524999 load imb.: force 21.2% Step Time Lambda 7525000 150500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02051e+03 1.21961e+04 2.84405e+01 5.75888e+01 -9.13637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52487e+04 -1.52880e+04 -1.26598e+05 3.18263e+04 -9.47714e+04 Temperature Pressure (bar) Constr. rmsd 3.04434e+02 6.40392e+01 1.97095e-04 DD step 7525499 load imb.: force 20.8% Step Time Lambda 7525500 150510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04778e+03 1.22553e+04 2.15977e+01 7.23749e+01 -9.10661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53475e+04 -1.52829e+04 -1.26299e+05 3.09562e+04 -9.53432e+04 Temperature Pressure (bar) Constr. rmsd 2.96111e+02 4.82584e+01 1.97799e-04 DD step 7525999 load imb.: force 18.7% Step Time Lambda 7526000 150520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99520e+03 1.23689e+04 3.22824e+01 6.70816e+01 -9.08919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53493e+04 -1.53933e+04 -1.26171e+05 3.16323e+04 -9.45387e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 9.53431e+00 1.91450e-04 DD step 7526499 load imb.: force 23.8% Step Time Lambda 7526500 150530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97504e+03 1.20814e+04 4.30691e+01 6.42968e+01 -9.11697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46271e+04 -1.51902e+04 -1.25823e+05 3.09559e+04 -9.48672e+04 Temperature Pressure (bar) Constr. rmsd 2.96109e+02 2.97762e+01 1.85537e-04 DD step 7526999 load imb.: force 22.3% Step Time Lambda 7527000 150540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05065e+03 1.22634e+04 4.13503e+01 5.28753e+01 -9.12614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45899e+04 -1.53087e+04 -1.25752e+05 3.11055e+04 -9.46461e+04 Temperature Pressure (bar) Constr. rmsd 2.97540e+02 -4.09054e+01 2.02056e-04 DD step 7527499 load imb.: force 21.6% Step Time Lambda 7527500 150550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99397e+03 1.21196e+04 3.62239e+01 5.64830e+01 -9.07872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48897e+04 -1.52807e+04 -1.25751e+05 3.15878e+04 -9.41635e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 7.67806e+00 1.96976e-04 DD step 7527999 load imb.: force 19.3% Step Time Lambda 7528000 150560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98916e+03 1.21667e+04 2.60855e+01 6.43230e+01 -9.12871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50871e+04 -1.53470e+04 -1.26475e+05 3.13605e+04 -9.51143e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 7.19228e+01 1.93468e-04 DD step 7528499 load imb.: force 21.3% Step Time Lambda 7528500 150570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89505e+03 1.23077e+04 3.47544e+01 5.29682e+01 -9.14673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50002e+04 -1.53119e+04 -1.26489e+05 3.13295e+04 -9.51594e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 -2.10808e+01 2.02321e-04 DD step 7528999 load imb.: force 20.9% Step Time Lambda 7529000 150580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99587e+03 1.24141e+04 2.74696e+01 8.04589e+01 -9.05745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53344e+04 -1.54045e+04 -1.25796e+05 3.15888e+04 -9.42068e+04 Temperature Pressure (bar) Constr. rmsd 3.02162e+02 -1.78892e+01 2.03917e-04 DD step 7529499 load imb.: force 18.5% Step Time Lambda 7529500 150590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21207e+03 1.21340e+04 3.55990e+01 5.72107e+01 -9.16481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50219e+04 -1.53331e+04 -1.26564e+05 3.13332e+04 -9.52310e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 -8.35668e+01 2.09806e-04 DD step 7529999 load imb.: force 19.6% Step Time Lambda 7530000 150600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98458e+03 1.23943e+04 3.25744e+01 5.72549e+01 -9.07541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55490e+04 -1.53565e+04 -1.26191e+05 3.09334e+04 -9.52575e+04 Temperature Pressure (bar) Constr. rmsd 2.95893e+02 2.30721e+01 1.76905e-04 DD step 7530499 load imb.: force 20.9% Step Time Lambda 7530500 150610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07828e+03 1.23243e+04 3.36862e+01 7.52800e+01 -9.12965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44631e+04 -1.53774e+04 -1.25626e+05 3.18780e+04 -9.37475e+04 Temperature Pressure (bar) Constr. rmsd 3.04928e+02 -6.12061e+01 1.92880e-04 DD step 7530999 load imb.: force 19.3% Step Time Lambda 7531000 150620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12931e+03 1.21227e+04 3.96694e+01 5.78116e+01 -9.07539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45531e+04 -1.52807e+04 -1.25238e+05 3.14417e+04 -9.37966e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 3.76858e+00 2.20764e-04 DD step 7531499 load imb.: force 22.4% Step Time Lambda 7531500 150630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27667e+03 1.22323e+04 3.99549e+01 5.17439e+01 -9.08104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40669e+04 -1.53557e+04 -1.24632e+05 3.16137e+04 -9.30187e+04 Temperature Pressure (bar) Constr. rmsd 3.02400e+02 -1.08064e+02 1.89341e-04 DD step 7531999 load imb.: force 17.0% Step Time Lambda 7532000 150640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05467e+03 1.21000e+04 2.57428e+01 5.97032e+01 -9.10665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49584e+04 -1.52083e+04 -1.25993e+05 3.14461e+04 -9.45470e+04 Temperature Pressure (bar) Constr. rmsd 3.00797e+02 4.45263e+01 1.95106e-04 DD step 7532499 load imb.: force 17.0% Step Time Lambda 7532500 150650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02050e+03 1.23803e+04 4.46308e+01 6.93537e+01 -9.15571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45942e+04 -1.53219e+04 -1.25958e+05 3.14545e+04 -9.45039e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 -8.61373e+01 1.92250e-04 DD step 7532999 load imb.: force 18.1% Step Time Lambda 7533000 150660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04645e+03 1.24492e+04 2.88803e+01 6.07046e+01 -9.10899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46224e+04 -1.53731e+04 -1.25500e+05 3.15237e+04 -9.39765e+04 Temperature Pressure (bar) Constr. rmsd 3.01539e+02 -8.73237e+00 1.88452e-04 DD step 7533499 load imb.: force 23.7% Step Time Lambda 7533500 150670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99009e+03 1.21626e+04 5.21198e+01 7.51888e+01 -9.11554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51858e+04 -1.52718e+04 -1.26333e+05 3.08652e+04 -9.54678e+04 Temperature Pressure (bar) Constr. rmsd 2.95241e+02 2.35798e+01 1.83392e-04 DD step 7533999 load imb.: force 20.2% Step Time Lambda 7534000 150680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00093e+03 1.22409e+04 4.88873e+01 5.59700e+01 -9.10036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56298e+04 -1.53336e+04 -1.26620e+05 3.08694e+04 -9.57508e+04 Temperature Pressure (bar) Constr. rmsd 2.95281e+02 -6.94399e+01 1.83295e-04 DD step 7534499 load imb.: force 20.5% Step Time Lambda 7534500 150690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10142e+03 1.23613e+04 3.03535e+01 8.01632e+01 -9.11730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51677e+04 -1.53047e+04 -1.26072e+05 3.13186e+04 -9.47535e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 -4.55375e+01 1.97715e-04 DD step 7534999 load imb.: force 20.8% Step Time Lambda 7535000 150700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18406e+03 1.21434e+04 3.41629e+01 5.73195e+01 -9.13749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40292e+04 -1.52845e+04 -1.25270e+05 3.14472e+04 -9.38224e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 -2.47987e+01 1.97414e-04 DD step 7535499 load imb.: force 20.3% Step Time Lambda 7535500 150710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04937e+03 1.22636e+04 4.87509e+01 6.55786e+01 -9.10248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51183e+04 -1.53545e+04 -1.26070e+05 3.14124e+04 -9.46578e+04 Temperature Pressure (bar) Constr. rmsd 3.00475e+02 1.95765e+01 1.92694e-04 DD step 7535999 load imb.: force 22.2% Step Time Lambda 7536000 150720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09030e+03 1.22994e+04 3.30404e+01 5.66723e+01 -9.07534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50356e+04 -1.52817e+04 -1.25591e+05 3.13362e+04 -9.42550e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 -5.19838e+01 1.84891e-04 DD step 7536499 load imb.: force 21.1% Step Time Lambda 7536500 150730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14412e+03 1.25193e+04 3.49414e+01 5.91682e+01 -9.13858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52935e+04 -1.54474e+04 -1.26369e+05 3.18717e+04 -9.44975e+04 Temperature Pressure (bar) Constr. rmsd 3.04868e+02 9.85923e+00 2.04862e-04 DD step 7536999 load imb.: force 20.5% Step Time Lambda 7537000 150740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00881e+03 1.21057e+04 3.63796e+01 6.71265e+01 -9.10503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46132e+04 -1.52010e+04 -1.25646e+05 3.18635e+04 -9.37830e+04 Temperature Pressure (bar) Constr. rmsd 3.04790e+02 5.79652e+01 1.86470e-04 DD step 7537499 load imb.: force 18.8% Step Time Lambda 7537500 150750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16224e+03 1.20277e+04 5.29883e+01 5.48440e+01 -9.13084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41515e+04 -1.51501e+04 -1.25312e+05 3.13860e+04 -9.39261e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 1.50933e+01 1.91823e-04 DD step 7537999 load imb.: force 18.2% Step Time Lambda 7538000 150760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91681e+03 1.23804e+04 3.16040e+01 6.77187e+01 -9.06478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49907e+04 -1.53104e+04 -1.25552e+05 3.14658e+04 -9.40865e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 -4.47442e+01 1.95475e-04 DD step 7538499 load imb.: force 18.1% Step Time Lambda 7538500 150770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20836e+03 1.23032e+04 2.82277e+01 8.37949e+01 -9.16699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44624e+04 -1.53328e+04 -1.25841e+05 3.15316e+04 -9.43099e+04 Temperature Pressure (bar) Constr. rmsd 3.01615e+02 -4.33665e+01 1.91365e-04 DD step 7538999 load imb.: force 19.9% Step Time Lambda 7539000 150780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07646e+03 1.24048e+04 4.31971e+01 7.01122e+01 -9.05599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56521e+04 -1.52552e+04 -1.25873e+05 3.12608e+04 -9.46119e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 6.01757e+01 2.05901e-04 DD step 7539499 load imb.: force 18.0% Step Time Lambda 7539500 150790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27483e+03 1.25257e+04 3.16577e+01 6.21851e+01 -9.06852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46204e+04 -1.52358e+04 -1.24647e+05 3.13726e+04 -9.32744e+04 Temperature Pressure (bar) Constr. rmsd 3.00094e+02 5.61877e+01 1.89737e-04 DD step 7539999 load imb.: force 22.1% Step Time Lambda 7540000 150800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11100e+03 1.24494e+04 5.17418e+01 7.63275e+01 -9.07770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51371e+04 -1.53307e+04 -1.25556e+05 3.18232e+04 -9.37332e+04 Temperature Pressure (bar) Constr. rmsd 3.04405e+02 4.42413e+01 2.10994e-04 DD step 7540499 load imb.: force 18.7% Step Time Lambda 7540500 150810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17287e+03 1.22927e+04 3.33434e+01 7.24390e+01 -9.03622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54414e+04 -1.53334e+04 -1.25566e+05 3.13385e+04 -9.42272e+04 Temperature Pressure (bar) Constr. rmsd 2.99768e+02 6.00557e+00 1.91452e-04 DD step 7540999 load imb.: force 21.2% Step Time Lambda 7541000 150820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23881e+03 1.22040e+04 5.53331e+01 7.72704e+01 -9.12311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51294e+04 -1.53604e+04 -1.26146e+05 3.15023e+04 -9.46432e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 -1.24764e+01 1.97486e-04 DD step 7541499 load imb.: force 22.0% Step Time Lambda 7541500 150830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19563e+03 1.20659e+04 2.16515e+01 7.67503e+01 -9.10988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49360e+04 -1.53687e+04 -1.26044e+05 3.15764e+04 -9.44671e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 6.21789e+01 1.93690e-04 DD step 7541999 load imb.: force 19.9% Step Time Lambda 7542000 150840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10185e+03 1.20975e+04 3.21888e+01 6.77059e+01 -9.09360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44078e+04 -1.52978e+04 -1.25342e+05 3.15620e+04 -9.37803e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 1.72513e+02 2.04660e-04 DD step 7542499 load imb.: force 16.5% Step Time Lambda 7542500 150850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18501e+03 1.21300e+04 3.01735e+01 5.80419e+01 -9.08899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44720e+04 -1.52626e+04 -1.25221e+05 3.17753e+04 -9.34460e+04 Temperature Pressure (bar) Constr. rmsd 3.03946e+02 -8.15917e+00 2.04595e-04 DD step 7542999 load imb.: force 20.3% Step Time Lambda 7543000 150860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01922e+03 1.24572e+04 3.42518e+01 5.75620e+01 -9.09280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53219e+04 -1.53186e+04 -1.26000e+05 3.16164e+04 -9.43839e+04 Temperature Pressure (bar) Constr. rmsd 3.02426e+02 1.54483e+02 2.01319e-04 DD step 7543499 load imb.: force 21.8% Step Time Lambda 7543500 150870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95287e+03 1.23516e+04 1.74554e+01 5.02664e+01 -9.10317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48608e+04 -1.51660e+04 -1.25686e+05 3.12214e+04 -9.44650e+04 Temperature Pressure (bar) Constr. rmsd 2.98648e+02 -4.17152e+01 1.97412e-04 DD step 7543999 load imb.: force 17.7% Step Time Lambda 7544000 150880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09179e+03 1.22539e+04 2.80458e+01 5.69594e+01 -9.12761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48593e+04 -1.53938e+04 -1.26099e+05 3.11882e+04 -9.49103e+04 Temperature Pressure (bar) Constr. rmsd 2.98330e+02 8.84824e+01 1.97077e-04 DD step 7544499 load imb.: force 21.2% Step Time Lambda 7544500 150890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15887e+03 1.22550e+04 3.35722e+01 5.92866e+01 -9.07603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50410e+04 -1.53475e+04 -1.25642e+05 3.11421e+04 -9.44999e+04 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 2.16367e-01 1.94292e-04 DD step 7544999 load imb.: force 21.6% Step Time Lambda 7545000 150900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14112e+03 1.20562e+04 4.02884e+01 7.09980e+01 -9.07199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45252e+04 -1.53160e+04 -1.25253e+05 3.11817e+04 -9.40709e+04 Temperature Pressure (bar) Constr. rmsd 2.98268e+02 1.49284e+00 1.84409e-04 DD step 7545499 load imb.: force 18.8% Step Time Lambda 7545500 150910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07888e+03 1.20820e+04 3.16622e+01 4.94713e+01 -9.08199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48618e+04 -1.53515e+04 -1.25791e+05 3.13642e+04 -9.44269e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 6.28163e+01 1.93409e-04 DD step 7545999 load imb.: force 20.9% Step Time Lambda 7546000 150920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89284e+03 1.22717e+04 2.71350e+01 6.84198e+01 -9.11395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47480e+04 -1.52960e+04 -1.25923e+05 3.13952e+04 -9.45282e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 3.69211e+01 1.88835e-04 DD step 7546499 load imb.: force 20.0% Step Time Lambda 7546500 150930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97942e+03 1.21753e+04 3.22233e+01 7.00942e+01 -9.13428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45989e+04 -1.51834e+04 -1.25868e+05 3.13700e+04 -9.44980e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 4.11166e+00 1.81951e-04 DD step 7546999 load imb.: force 16.8% Step Time Lambda 7547000 150940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97602e+03 1.21673e+04 2.61976e+01 7.10082e+01 -9.10585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38481e+04 -1.52270e+04 -1.24893e+05 3.09458e+04 -9.39473e+04 Temperature Pressure (bar) Constr. rmsd 2.96012e+02 -1.08043e+02 2.02943e-04 DD step 7547499 load imb.: force 19.1% Step Time Lambda 7547500 150950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09225e+03 1.21880e+04 3.63898e+01 6.59928e+01 -9.09222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43944e+04 -1.52412e+04 -1.25175e+05 3.14263e+04 -9.37489e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 4.61292e+01 1.93181e-04 DD step 7547999 load imb.: force 22.9% Step Time Lambda 7548000 150960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01091e+03 1.25500e+04 4.56556e+01 7.37007e+01 -9.05701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46023e+04 -1.53569e+04 -1.24849e+05 3.16227e+04 -9.32265e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 5.22989e+01 1.94752e-04 DD step 7548499 load imb.: force 24.7% Step Time Lambda 7548500 150970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90813e+03 1.20659e+04 5.17004e+01 4.65043e+01 -9.07361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41828e+04 -1.51457e+04 -1.24992e+05 3.14263e+04 -9.35661e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -4.78038e+01 1.99037e-04 DD step 7548999 load imb.: force 22.0% Step Time Lambda 7549000 150980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93333e+03 1.22495e+04 1.82618e+01 5.35632e+01 -9.10806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42283e+04 -1.52778e+04 -1.25332e+05 3.18843e+04 -9.34477e+04 Temperature Pressure (bar) Constr. rmsd 3.04989e+02 -3.78528e+01 1.87472e-04 DD step 7549499 load imb.: force 18.7% Step Time Lambda 7549500 150990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86514e+03 1.23728e+04 3.60676e+01 5.04449e+01 -9.08375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49617e+04 -1.52324e+04 -1.25707e+05 3.06700e+04 -9.50372e+04 Temperature Pressure (bar) Constr. rmsd 2.93374e+02 3.61975e+01 1.79261e-04 DD step 7549999 load imb.: force 19.2% Step Time Lambda 7550000 151000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04755e+03 1.22735e+04 3.90380e+01 7.93888e+01 -9.11888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44192e+04 -1.52644e+04 -1.25433e+05 3.13755e+04 -9.40573e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 -8.76997e+01 1.93749e-04 DD step 7550499 load imb.: force 20.9% Step Time Lambda 7550500 151010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03253e+03 1.25827e+04 2.32452e+01 7.43261e+01 -9.06614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50942e+04 -1.54140e+04 -1.25457e+05 3.14768e+04 -9.39799e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 -6.50267e+01 1.99974e-04 DD step 7550999 load imb.: force 18.2% Step Time Lambda 7551000 151020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19040e+03 1.20907e+04 3.68713e+01 8.97746e+01 -9.13599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50787e+04 -1.52849e+04 -1.26316e+05 3.17671e+04 -9.45486e+04 Temperature Pressure (bar) Constr. rmsd 3.03868e+02 8.07167e+01 1.92598e-04 DD step 7551499 load imb.: force 20.2% Step Time Lambda 7551500 151030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10449e+03 1.21607e+04 3.56560e+01 6.68024e+01 -9.16916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46663e+04 -1.52857e+04 -1.26276e+05 3.14218e+04 -9.48541e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 2.03199e+01 2.16132e-04 DD step 7551999 load imb.: force 18.3% Step Time Lambda 7552000 151040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05625e+03 1.21298e+04 2.62671e+01 5.02542e+01 -9.09852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38295e+04 -1.50838e+04 -1.24636e+05 3.13631e+04 -9.32728e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 -3.30806e+01 1.84629e-04 DD step 7552499 load imb.: force 21.2% Step Time Lambda 7552500 151050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04995e+03 1.25009e+04 3.13822e+01 8.25786e+01 -9.08394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60176e+04 -1.54429e+04 -1.26635e+05 3.13724e+04 -9.52627e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 1.24965e+01 1.92938e-04 DD step 7552999 load imb.: force 22.6% Step Time Lambda 7553000 151060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89818e+03 1.21691e+04 3.77339e+01 7.05651e+01 -9.05175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45070e+04 -1.52140e+04 -1.25063e+05 3.10030e+04 -9.40598e+04 Temperature Pressure (bar) Constr. rmsd 2.96559e+02 6.42976e+01 1.87350e-04 DD step 7553499 load imb.: force 19.2% Step Time Lambda 7553500 151070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99717e+03 1.23270e+04 2.08019e+01 8.72055e+01 -9.11250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49328e+04 -1.52682e+04 -1.25894e+05 3.16785e+04 -9.42152e+04 Temperature Pressure (bar) Constr. rmsd 3.03020e+02 -4.53888e+00 1.99142e-04 DD step 7553999 load imb.: force 24.2% Step Time Lambda 7554000 151080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06242e+03 1.25137e+04 2.85777e+01 7.12994e+01 -9.07461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56683e+04 -1.53184e+04 -1.26057e+05 3.14806e+04 -9.45761e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 1.99267e+00 2.18171e-04 DD step 7554499 load imb.: force 22.6% Step Time Lambda 7554500 151090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15656e+03 1.23003e+04 3.17167e+01 8.13628e+01 -9.11505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48200e+04 -1.52513e+04 -1.25652e+05 3.14408e+04 -9.42110e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 9.22990e+01 1.97176e-04 DD step 7554999 load imb.: force 22.0% Step Time Lambda 7555000 151100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02193e+03 1.24510e+04 2.88816e+01 7.74600e+01 -9.13622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44802e+04 -1.53244e+04 -1.25587e+05 3.11953e+04 -9.43922e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 -1.36645e+02 1.88231e-04 DD step 7555499 load imb.: force 18.8% Step Time Lambda 7555500 151110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09356e+03 1.22330e+04 3.38662e+01 8.85661e+01 -9.11409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46942e+04 -1.53096e+04 -1.25696e+05 3.15090e+04 -9.41866e+04 Temperature Pressure (bar) Constr. rmsd 3.01399e+02 -1.31250e+01 1.91014e-04 DD step 7555999 load imb.: force 18.6% Step Time Lambda 7556000 151120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16839e+03 1.21935e+04 6.46233e+01 6.02332e+01 -9.14119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47960e+04 -1.53172e+04 -1.26038e+05 3.10191e+04 -9.50193e+04 Temperature Pressure (bar) Constr. rmsd 2.96713e+02 4.36154e+01 1.91309e-04 DD step 7556499 load imb.: force 19.8% Step Time Lambda 7556500 151130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13516e+03 1.22474e+04 2.23218e+01 9.96005e+01 -9.12144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46496e+04 -1.53729e+04 -1.25732e+05 3.14092e+04 -9.43232e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 1.02832e+01 1.96640e-04 DD step 7556999 load imb.: force 20.4% Step Time Lambda 7557000 151140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98084e+03 1.23812e+04 2.56740e+01 6.10551e+01 -9.07576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47004e+04 -1.52171e+04 -1.25226e+05 3.14831e+04 -9.37433e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 6.35600e+01 2.04831e-04 DD step 7557499 load imb.: force 18.4% Step Time Lambda 7557500 151150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95405e+03 1.24941e+04 2.80274e+01 6.62601e+01 -9.10065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49136e+04 -1.53041e+04 -1.25682e+05 3.15710e+04 -9.41108e+04 Temperature Pressure (bar) Constr. rmsd 3.01992e+02 6.01093e+01 2.01113e-04 DD step 7557999 load imb.: force 18.1% Step Time Lambda 7558000 151160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12186e+03 1.21928e+04 3.06867e+01 7.38287e+01 -9.08245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48546e+04 -1.53276e+04 -1.25588e+05 3.15161e+04 -9.40714e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 -1.09280e+02 2.03467e-04 DD step 7558499 load imb.: force 18.5% Step Time Lambda 7558500 151170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03695e+03 1.23374e+04 3.30064e+01 5.36189e+01 -9.16064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51823e+04 -1.52394e+04 -1.26567e+05 3.12319e+04 -9.53352e+04 Temperature Pressure (bar) Constr. rmsd 2.98748e+02 6.80244e+01 1.89056e-04 DD step 7558999 load imb.: force 19.1% Step Time Lambda 7559000 151180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02325e+03 1.23661e+04 2.28532e+01 6.73725e+01 -9.11272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51522e+04 -1.52734e+04 -1.26073e+05 3.08342e+04 -9.52391e+04 Temperature Pressure (bar) Constr. rmsd 2.94944e+02 5.15639e+01 1.91758e-04 DD step 7559499 load imb.: force 19.9% Step Time Lambda 7559500 151190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73085e+03 1.22366e+04 2.37069e+01 5.05409e+01 -9.06124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46990e+04 -1.51436e+04 -1.25413e+05 3.12622e+04 -9.41512e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 6.49284e+01 1.88322e-04 DD step 7559999 load imb.: force 20.4% Step Time Lambda 7560000 151200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13929e+03 1.23729e+04 3.05971e+01 6.70714e+01 -9.12777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48162e+04 -1.52624e+04 -1.25746e+05 3.14850e+04 -9.42614e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 2.71121e+01 1.87522e-04 DD step 7560499 load imb.: force 17.9% Step Time Lambda 7560500 151210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03933e+03 1.22780e+04 1.59860e+01 5.95713e+01 -9.19379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48734e+04 -1.52399e+04 -1.26658e+05 3.16095e+04 -9.50488e+04 Temperature Pressure (bar) Constr. rmsd 3.02360e+02 3.06913e+01 1.98350e-04 DD step 7560999 load imb.: force 17.8% Step Time Lambda 7561000 151220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13308e+03 1.23296e+04 3.72837e+01 7.25001e+01 -9.05865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52676e+04 -1.53667e+04 -1.25648e+05 3.13346e+04 -9.43137e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 5.84723e+00 1.93225e-04 DD step 7561499 load imb.: force 19.7% Step Time Lambda 7561500 151230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06652e+03 1.21606e+04 2.92761e+01 6.26418e+01 -9.06617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50536e+04 -1.53015e+04 -1.25698e+05 3.16858e+04 -9.40120e+04 Temperature Pressure (bar) Constr. rmsd 3.03090e+02 2.36286e+01 2.00092e-04 DD step 7561999 load imb.: force 17.0% Step Time Lambda 7562000 151240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18079e+03 1.21101e+04 3.21082e+01 8.80185e+01 -9.11552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42345e+04 -1.53149e+04 -1.25294e+05 3.11092e+04 -9.41843e+04 Temperature Pressure (bar) Constr. rmsd 2.97575e+02 5.58729e+01 1.90366e-04 DD step 7562499 load imb.: force 18.4% Step Time Lambda 7562500 151250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01231e+03 1.22815e+04 3.29355e+01 6.17209e+01 -9.10812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48473e+04 -1.52348e+04 -1.25775e+05 3.18058e+04 -9.39689e+04 Temperature Pressure (bar) Constr. rmsd 3.04238e+02 -6.46034e+01 2.01087e-04 DD step 7562999 load imb.: force 18.1% Step Time Lambda 7563000 151260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86317e+03 1.24139e+04 2.11439e+01 7.88545e+01 -9.03748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46716e+04 -1.52500e+04 -1.24919e+05 3.13542e+04 -9.35651e+04 Temperature Pressure (bar) Constr. rmsd 2.99918e+02 8.54005e+00 1.88667e-04 DD step 7563499 load imb.: force 20.0% Step Time Lambda 7563500 151270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23703e+03 1.21749e+04 3.20505e+01 6.21395e+01 -9.06365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46976e+04 -1.52680e+04 -1.25096e+05 3.14525e+04 -9.36435e+04 Temperature Pressure (bar) Constr. rmsd 3.00858e+02 9.78988e+01 1.91405e-04 DD step 7563999 load imb.: force 19.9% Step Time Lambda 7564000 151280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03574e+03 1.21640e+04 2.99261e+01 4.86505e+01 -9.09615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43449e+04 -1.52244e+04 -1.25252e+05 3.10313e+04 -9.42212e+04 Temperature Pressure (bar) Constr. rmsd 2.96830e+02 -2.00203e+01 1.88055e-04 DD step 7564499 load imb.: force 18.2% Step Time Lambda 7564500 151290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07352e+03 1.22098e+04 2.62399e+01 4.83762e+01 -9.10292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47841e+04 -1.52331e+04 -1.25688e+05 3.15807e+04 -9.41077e+04 Temperature Pressure (bar) Constr. rmsd 3.02085e+02 1.08850e+01 1.94942e-04 DD step 7564999 load imb.: force 21.5% Step Time Lambda 7565000 151300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13962e+03 1.23534e+04 2.84764e+01 8.17680e+01 -9.13357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53467e+04 -1.53533e+04 -1.26432e+05 3.11712e+04 -9.52613e+04 Temperature Pressure (bar) Constr. rmsd 2.98167e+02 4.85204e+01 1.92935e-04 DD step 7565499 load imb.: force 24.5% Step Time Lambda 7565500 151310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18148e+03 1.23673e+04 3.94719e+01 5.84029e+01 -9.11803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48688e+04 -1.54189e+04 -1.25821e+05 3.15831e+04 -9.42383e+04 Temperature Pressure (bar) Constr. rmsd 3.02108e+02 -2.07642e+00 2.12380e-04 DD step 7565999 load imb.: force 18.7% Step Time Lambda 7566000 151320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07299e+03 1.23345e+04 2.03764e+01 3.66349e+01 -9.14835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45596e+04 -1.52881e+04 -1.25867e+05 3.14899e+04 -9.43768e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 -1.00954e+01 2.00608e-04 DD step 7566499 load imb.: force 18.4% Step Time Lambda 7566500 151330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98944e+03 1.23368e+04 2.96824e+01 6.68384e+01 -9.10282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50409e+04 -1.53377e+04 -1.25984e+05 3.14037e+04 -9.45804e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 7.06660e+01 1.96741e-04 DD step 7566999 load imb.: force 21.2% Step Time Lambda 7567000 151340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92762e+03 1.22081e+04 3.13274e+01 5.06942e+01 -9.13665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47715e+04 -1.52349e+04 -1.26155e+05 3.13476e+04 -9.48077e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 1.67524e+01 2.04149e-04 DD step 7567499 load imb.: force 23.2% Step Time Lambda 7567500 151350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03810e+03 1.21604e+04 3.49439e+01 7.23002e+01 -9.10280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48237e+04 -1.52562e+04 -1.25802e+05 3.15913e+04 -9.42108e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 -5.68449e+01 2.04876e-04 DD step 7567999 load imb.: force 22.2% Step Time Lambda 7568000 151360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08163e+03 1.22683e+04 2.62649e+01 5.80970e+01 -9.10017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48401e+04 -1.52541e+04 -1.25662e+05 3.13264e+04 -9.43352e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 -5.61665e+01 2.05685e-04 DD step 7568499 load imb.: force 18.7% Step Time Lambda 7568500 151370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93495e+03 1.20199e+04 5.20072e+01 5.13273e+01 -9.10140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48138e+04 -1.51524e+04 -1.25922e+05 3.15752e+04 -9.43468e+04 Temperature Pressure (bar) Constr. rmsd 3.02032e+02 -2.64009e+01 1.89480e-04 DD step 7568999 load imb.: force 22.9% Step Time Lambda 7569000 151380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98317e+03 1.23755e+04 3.58317e+01 7.16562e+01 -9.13311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50279e+04 -1.53865e+04 -1.26279e+05 3.11260e+04 -9.51534e+04 Temperature Pressure (bar) Constr. rmsd 2.97735e+02 9.46468e+00 1.81183e-04 DD step 7569499 load imb.: force 19.3% Step Time Lambda 7569500 151390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02094e+03 1.21846e+04 3.87365e+01 4.27544e+01 -9.10992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54080e+04 -1.52350e+04 -1.26455e+05 3.14158e+04 -9.50394e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 7.19170e+01 1.87964e-04 DD step 7569999 load imb.: force 20.9% Step Time Lambda 7570000 151400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35876e+03 1.22011e+04 3.23447e+01 4.54454e+01 -9.11852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44678e+04 -1.53629e+04 -1.25378e+05 3.13660e+04 -9.40122e+04 Temperature Pressure (bar) Constr. rmsd 3.00031e+02 1.50003e+01 2.02308e-04 DD step 7570499 load imb.: force 25.0% Step Time Lambda 7570500 151410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98394e+03 1.21542e+04 3.06787e+01 5.26557e+01 -9.10238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44842e+04 -1.51788e+04 -1.25465e+05 3.07674e+04 -9.46980e+04 Temperature Pressure (bar) Constr. rmsd 2.94305e+02 -1.59310e+02 1.95585e-04 DD step 7570999 load imb.: force 22.5% Step Time Lambda 7571000 151420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20370e+03 1.22294e+04 4.07997e+01 4.66491e+01 -9.06522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58172e+04 -1.54514e+04 -1.26400e+05 3.13885e+04 -9.50118e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 1.91806e+01 1.91785e-04 DD step 7571499 load imb.: force 19.0% Step Time Lambda 7571500 151430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06401e+03 1.21325e+04 3.34909e+01 5.63349e+01 -9.10334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47023e+04 -1.50952e+04 -1.25545e+05 3.13168e+04 -9.42278e+04 Temperature Pressure (bar) Constr. rmsd 2.99560e+02 -2.37518e+01 2.04471e-04 DD step 7571999 load imb.: force 20.1% Step Time Lambda 7572000 151440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20425e+03 1.20089e+04 4.90343e+01 6.82783e+01 -9.09216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41945e+04 -1.51094e+04 -1.24895e+05 3.09122e+04 -9.39828e+04 Temperature Pressure (bar) Constr. rmsd 2.95690e+02 -1.17523e+02 1.79064e-04 DD step 7572499 load imb.: force 19.7% Step Time Lambda 7572500 151450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31763e+03 1.20094e+04 3.93462e+01 4.09545e+01 -9.09389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45254e+04 -1.52980e+04 -1.25355e+05 3.11156e+04 -9.42394e+04 Temperature Pressure (bar) Constr. rmsd 2.97636e+02 1.41944e+01 1.95410e-04 DD step 7572999 load imb.: force 22.7% Step Time Lambda 7573000 151460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16184e+03 1.24549e+04 5.02942e+01 5.31743e+01 -9.11653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55631e+04 -1.52071e+04 -1.26215e+05 3.12600e+04 -9.49553e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 -2.39647e+01 1.96753e-04 DD step 7573499 load imb.: force 19.7% Step Time Lambda 7573500 151470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16031e+03 1.21987e+04 4.64536e+01 5.85029e+01 -9.07157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50098e+04 -1.51440e+04 -1.25406e+05 3.14499e+04 -9.39556e+04 Temperature Pressure (bar) Constr. rmsd 3.00834e+02 2.55094e+01 1.95979e-04 DD step 7573999 load imb.: force 19.5% Step Time Lambda 7574000 151480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99915e+03 1.21962e+04 3.50367e+01 7.04822e+01 -9.10669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46858e+04 -1.50879e+04 -1.25540e+05 3.12086e+04 -9.43311e+04 Temperature Pressure (bar) Constr. rmsd 2.98525e+02 8.69450e+01 2.03452e-04 DD step 7574499 load imb.: force 22.7% Step Time Lambda 7574500 151490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84948e+03 1.23237e+04 2.48556e+01 7.38978e+01 -9.10548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46091e+04 -1.51849e+04 -1.25577e+05 3.13086e+04 -9.42683e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 -6.71843e+01 1.98921e-04 DD step 7574999 load imb.: force 21.2% Step Time Lambda 7575000 151500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21598e+03 1.22208e+04 4.33653e+01 5.42559e+01 -9.03160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52446e+04 -1.54055e+04 -1.25432e+05 3.10917e+04 -9.43400e+04 Temperature Pressure (bar) Constr. rmsd 2.97408e+02 7.34465e+01 1.94116e-04 DD step 7575499 load imb.: force 19.1% Step Time Lambda 7575500 151510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19789e+03 1.22476e+04 5.22876e+01 5.10298e+01 -9.10666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54305e+04 -1.54636e+04 -1.26412e+05 3.09485e+04 -9.54634e+04 Temperature Pressure (bar) Constr. rmsd 2.96037e+02 6.03113e+01 1.95402e-04 DD step 7575999 load imb.: force 20.3% Step Time Lambda 7576000 151520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96142e+03 1.24519e+04 3.36238e+01 4.87008e+01 -9.05930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47970e+04 -1.52233e+04 -1.25118e+05 3.10627e+04 -9.40549e+04 Temperature Pressure (bar) Constr. rmsd 2.97130e+02 4.16839e+01 1.94932e-04 DD step 7576499 load imb.: force 19.2% Step Time Lambda 7576500 151530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07119e+03 1.22255e+04 4.71250e+01 4.86227e+01 -9.06495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52347e+04 -1.52522e+04 -1.25744e+05 3.11052e+04 -9.46387e+04 Temperature Pressure (bar) Constr. rmsd 2.97537e+02 1.60867e+01 1.94904e-04 DD step 7576999 load imb.: force 21.3% Step Time Lambda 7577000 151540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98410e+03 1.22189e+04 3.98076e+01 8.18248e+01 -9.10997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50620e+04 -1.52469e+04 -1.26084e+05 3.15521e+04 -9.45318e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 2.46647e+01 1.81925e-04 DD step 7577499 load imb.: force 21.1% Step Time Lambda 7577500 151550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15433e+03 1.23164e+04 2.91980e+01 6.65960e+01 -9.13005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47253e+04 -1.53646e+04 -1.25824e+05 3.15574e+04 -9.42665e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 1.19252e+01 2.01936e-04 DD step 7577999 load imb.: force 20.1% Step Time Lambda 7578000 151560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86444e+03 1.23339e+04 1.98422e+01 4.15553e+01 -9.04527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52466e+04 -1.52541e+04 -1.25694e+05 3.12030e+04 -9.44908e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 5.62200e+01 1.94124e-04 DD step 7578499 load imb.: force 22.7% Step Time Lambda 7578500 151570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20910e+03 1.22011e+04 1.80035e+01 7.86121e+01 -9.13268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39542e+04 -1.52271e+04 -1.25001e+05 3.16731e+04 -9.33281e+04 Temperature Pressure (bar) Constr. rmsd 3.02968e+02 9.45606e+01 2.01523e-04 DD step 7578999 load imb.: force 20.2% Step Time Lambda 7579000 151580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09346e+03 1.21313e+04 4.74301e+01 7.90788e+01 -9.08446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42484e+04 -1.50667e+04 -1.24808e+05 3.15161e+04 -9.32923e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 1.79730e+00 2.06631e-04 DD step 7579499 load imb.: force 22.5% Step Time Lambda 7579500 151590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02091e+03 1.24341e+04 3.13804e+01 5.58778e+01 -9.07409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56650e+04 -1.52632e+04 -1.26127e+05 3.11879e+04 -9.49389e+04 Temperature Pressure (bar) Constr. rmsd 2.98328e+02 -8.83713e+00 1.91884e-04 DD step 7579999 load imb.: force 23.0% Step Time Lambda 7580000 151600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95495e+03 1.23114e+04 3.97586e+01 5.37327e+01 -9.16422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49199e+04 -1.51867e+04 -1.26389e+05 3.13818e+04 -9.50072e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 -6.21512e+01 1.86618e-04 DD step 7580499 load imb.: force 17.1% Step Time Lambda 7580500 151610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12452e+03 1.22774e+04 5.08719e+01 7.83244e+01 -9.06584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50738e+04 -1.53618e+04 -1.25563e+05 3.14983e+04 -9.40647e+04 Temperature Pressure (bar) Constr. rmsd 3.01297e+02 -2.24253e+01 1.99275e-04 DD step 7580999 load imb.: force 20.1% Step Time Lambda 7581000 151620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09963e+03 1.22011e+04 3.38798e+01 5.47382e+01 -9.04902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51037e+04 -1.53289e+04 -1.25534e+05 3.15192e+04 -9.40143e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 2.17314e+00 2.00109e-04 DD step 7581499 load imb.: force 19.2% Step Time Lambda 7581500 151630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11794e+03 1.23840e+04 3.56566e+01 7.61216e+01 -9.03697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52500e+04 -1.54307e+04 -1.25437e+05 3.11776e+04 -9.42591e+04 Temperature Pressure (bar) Constr. rmsd 2.98229e+02 7.39793e+01 1.98799e-04 DD step 7581999 load imb.: force 17.3% Step Time Lambda 7582000 151640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11104e+03 1.24017e+04 3.06029e+01 5.54478e+01 -9.13561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51614e+04 -1.53364e+04 -1.26255e+05 3.11620e+04 -9.50931e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 7.61241e+01 1.98732e-04 DD step 7582499 load imb.: force 28.2% Step Time Lambda 7582500 151650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09584e+03 1.21421e+04 3.02661e+01 6.94202e+01 -9.10123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50410e+04 -1.51953e+04 -1.25911e+05 3.09890e+04 -9.49220e+04 Temperature Pressure (bar) Constr. rmsd 2.96425e+02 7.17885e+01 1.84415e-04 DD step 7582999 load imb.: force 19.0% Step Time Lambda 7583000 151660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22447e+03 1.23236e+04 2.97406e+01 5.84554e+01 -9.13818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51521e+04 -1.54186e+04 -1.26316e+05 3.17805e+04 -9.45357e+04 Temperature Pressure (bar) Constr. rmsd 3.03996e+02 -5.04821e+01 1.97152e-04 DD step 7583499 load imb.: force 21.9% Step Time Lambda 7583500 151670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88958e+03 1.22357e+04 2.99537e+01 5.80356e+01 -9.11131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43048e+04 -1.51262e+04 -1.25331e+05 3.09664e+04 -9.43645e+04 Temperature Pressure (bar) Constr. rmsd 2.96208e+02 -6.72815e+01 1.91278e-04 DD step 7583999 load imb.: force 19.5% Step Time Lambda 7584000 151680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04520e+03 1.22371e+04 3.41803e+01 3.95648e+01 -9.11669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50385e+04 -1.52088e+04 -1.26058e+05 3.12451e+04 -9.48131e+04 Temperature Pressure (bar) Constr. rmsd 2.98875e+02 4.69437e+01 1.86686e-04 DD step 7584499 load imb.: force 19.4% Step Time Lambda 7584500 151690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10030e+03 1.22080e+04 2.91843e+01 7.62900e+01 -9.15275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49155e+04 -1.51968e+04 -1.26226e+05 3.11914e+04 -9.50345e+04 Temperature Pressure (bar) Constr. rmsd 2.98361e+02 -3.88986e+01 1.94877e-04 DD step 7584999 load imb.: force 21.4% Step Time Lambda 7585000 151700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91124e+03 1.21557e+04 2.96214e+01 5.14563e+01 -9.09560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47614e+04 -1.51173e+04 -1.25687e+05 3.12285e+04 -9.44581e+04 Temperature Pressure (bar) Constr. rmsd 2.98716e+02 3.75235e+01 1.85877e-04 DD step 7585499 load imb.: force 17.7% Step Time Lambda 7585500 151710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24408e+03 1.22600e+04 4.97115e+01 6.19325e+01 -9.06513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49507e+04 -1.51365e+04 -1.25123e+05 3.08127e+04 -9.43100e+04 Temperature Pressure (bar) Constr. rmsd 2.94739e+02 3.44347e+01 1.96154e-04 DD step 7585999 load imb.: force 23.0% Step Time Lambda 7586000 151720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04872e+03 1.23120e+04 4.60077e+01 7.50827e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45228e+04 -1.51468e+04 -1.25524e+05 3.14348e+04 -9.40890e+04 Temperature Pressure (bar) Constr. rmsd 3.00689e+02 -4.76377e+00 1.97082e-04 DD step 7586499 load imb.: force 18.9% Step Time Lambda 7586500 151730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20039e+03 1.22353e+04 4.41505e+01 5.42392e+01 -9.14801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46793e+04 -1.51272e+04 -1.25753e+05 3.13415e+04 -9.44110e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 -4.66794e+01 1.96959e-04 DD step 7586999 load imb.: force 17.5% Step Time Lambda 7587000 151740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02265e+03 1.24165e+04 5.36332e+01 6.05645e+01 -9.07152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45180e+04 -1.52433e+04 -1.24923e+05 3.15237e+04 -9.33994e+04 Temperature Pressure (bar) Constr. rmsd 3.01539e+02 -2.33264e+01 1.94260e-04 DD step 7587499 load imb.: force 24.2% Step Time Lambda 7587500 151750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18268e+03 1.18285e+04 5.16885e+01 5.09264e+01 -9.14634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43004e+04 -1.50670e+04 -1.25717e+05 3.15508e+04 -9.41664e+04 Temperature Pressure (bar) Constr. rmsd 3.01798e+02 1.03439e+01 1.92138e-04 DD step 7587999 load imb.: force 18.4% Step Time Lambda 7588000 151760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19604e+03 1.19856e+04 2.92113e+01 6.46864e+01 -9.07739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46123e+04 -1.52986e+04 -1.25409e+05 3.13966e+04 -9.40128e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 1.62987e+01 2.05118e-04 DD step 7588499 load imb.: force 20.4% Step Time Lambda 7588500 151770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04738e+03 1.22009e+04 2.78972e+01 4.47503e+01 -9.07649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45756e+04 -1.50623e+04 -1.25082e+05 3.16588e+04 -9.34231e+04 Temperature Pressure (bar) Constr. rmsd 3.02832e+02 -3.57916e+01 2.07774e-04 DD step 7588999 load imb.: force 19.9% Step Time Lambda 7589000 151780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05682e+03 1.25201e+04 3.03188e+01 4.82717e+01 -9.14019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49780e+04 -1.53375e+04 -1.26062e+05 3.10586e+04 -9.50034e+04 Temperature Pressure (bar) Constr. rmsd 2.97090e+02 -2.18904e+01 1.99597e-04 DD step 7589499 load imb.: force 19.4% Step Time Lambda 7589500 151790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04692e+03 1.22044e+04 2.78806e+01 5.54407e+01 -9.08633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48285e+04 -1.52331e+04 -1.25590e+05 3.14557e+04 -9.41346e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 1.07459e+01 2.04107e-04 DD step 7589999 load imb.: force 19.2% Step Time Lambda 7590000 151800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08578e+03 1.23133e+04 3.49508e+01 6.26249e+01 -9.08176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52457e+04 -1.51911e+04 -1.25758e+05 3.11882e+04 -9.45696e+04 Temperature Pressure (bar) Constr. rmsd 2.98331e+02 2.20269e+01 2.04629e-04 DD step 7590499 load imb.: force 18.5% Step Time Lambda 7590500 151810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11257e+03 1.21156e+04 2.25685e+01 7.22812e+01 -9.05108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50531e+04 -1.53372e+04 -1.25578e+05 3.13913e+04 -9.41867e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 2.64870e+01 1.90244e-04 DD step 7590999 load imb.: force 20.7% Step Time Lambda 7591000 151820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94644e+03 1.21279e+04 3.56915e+01 6.47438e+01 -9.10605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40552e+04 -1.52012e+04 -1.25142e+05 3.15486e+04 -9.35936e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 6.85572e+00 1.94230e-04 DD step 7591499 load imb.: force 23.1% Step Time Lambda 7591500 151830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17379e+03 1.25710e+04 1.90158e+01 7.63861e+01 -9.08658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51430e+04 -1.54278e+04 -1.25597e+05 3.13331e+04 -9.42634e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 -3.03962e+01 1.99348e-04 DD step 7591999 load imb.: force 19.8% Step Time Lambda 7592000 151840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93813e+03 1.22496e+04 4.24661e+01 7.49624e+01 -9.08935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48378e+04 -1.50207e+04 -1.25447e+05 3.14655e+04 -9.39813e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 -1.74498e+01 1.95772e-04 DD step 7592499 load imb.: force 16.8% Step Time Lambda 7592500 151850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25287e+03 1.22170e+04 3.10833e+01 6.74797e+01 -9.18419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45845e+04 -1.52969e+04 -1.26155e+05 3.16851e+04 -9.44697e+04 Temperature Pressure (bar) Constr. rmsd 3.03083e+02 -1.49054e+01 1.95405e-04 DD step 7592999 load imb.: force 19.9% Step Time Lambda 7593000 151860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24659e+03 1.23567e+04 2.99774e+01 6.66246e+01 -9.11439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50663e+04 -1.53845e+04 -1.25895e+05 3.10444e+04 -9.48504e+04 Temperature Pressure (bar) Constr. rmsd 2.96955e+02 1.82760e+01 1.92022e-04 DD step 7593499 load imb.: force 20.1% Step Time Lambda 7593500 151870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03226e+03 1.22706e+04 3.04540e+01 8.86187e+01 -9.13671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44296e+04 -1.51441e+04 -1.25519e+05 3.09915e+04 -9.45274e+04 Temperature Pressure (bar) Constr. rmsd 2.96449e+02 1.18752e+01 1.88099e-04 DD step 7593999 load imb.: force 20.3% Step Time Lambda 7594000 151880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28042e+03 1.22227e+04 2.22033e+01 7.32810e+01 -9.09006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48130e+04 -1.52943e+04 -1.25409e+05 3.14142e+04 -9.39950e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 -1.51861e+01 1.95390e-04 DD step 7594499 load imb.: force 19.8% Step Time Lambda 7594500 151890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14926e+03 1.23580e+04 3.92082e+01 5.49565e+01 -9.05331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51039e+04 -1.53038e+04 -1.25339e+05 3.11342e+04 -9.42052e+04 Temperature Pressure (bar) Constr. rmsd 2.97813e+02 -6.06646e+00 1.92210e-04 DD step 7594999 load imb.: force 18.9% Step Time Lambda 7595000 151900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01476e+03 1.23223e+04 5.03900e+01 4.70224e+01 -9.07328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52102e+04 -1.53050e+04 -1.25813e+05 3.16092e+04 -9.42042e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 4.29377e+01 1.86430e-04 DD step 7595499 load imb.: force 18.3% Step Time Lambda 7595500 151910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05790e+03 1.21599e+04 2.88045e+01 6.26686e+01 -9.11635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45985e+04 -1.50750e+04 -1.25528e+05 3.15209e+04 -9.40069e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 1.18249e+02 1.98881e-04 DD step 7595999 load imb.: force 22.5% Step Time Lambda 7596000 151920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98084e+03 1.21926e+04 3.90118e+01 6.94361e+01 -9.09662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48603e+04 -1.51480e+04 -1.25693e+05 3.16219e+04 -9.40707e+04 Temperature Pressure (bar) Constr. rmsd 3.02479e+02 -4.47776e+00 1.97348e-04 DD step 7596499 load imb.: force 18.3% Step Time Lambda 7596500 151930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08297e+03 1.25063e+04 4.16008e+01 7.42874e+01 -9.09800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47266e+04 -1.54125e+04 -1.25414e+05 3.20374e+04 -9.33765e+04 Temperature Pressure (bar) Constr. rmsd 3.06453e+02 -1.49713e+01 2.09625e-04 DD step 7596999 load imb.: force 18.5% Step Time Lambda 7597000 151940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85847e+03 1.22673e+04 3.81409e+01 6.38505e+01 -9.10648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46791e+04 -1.52668e+04 -1.25783e+05 3.16540e+04 -9.41289e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 2.66935e+01 2.01496e-04 DD step 7597499 load imb.: force 18.6% Step Time Lambda 7597500 151950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04358e+03 1.19934e+04 3.57234e+01 3.79034e+01 -9.08509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46489e+04 -1.51243e+04 -1.25513e+05 3.13120e+04 -9.42015e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 -2.26779e+01 1.93871e-04 DD step 7597999 load imb.: force 19.8% Step Time Lambda 7598000 151960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04374e+03 1.21834e+04 2.93312e+01 5.38316e+01 -9.14147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40375e+04 -1.51247e+04 -1.25267e+05 3.14428e+04 -9.38239e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 -1.58626e-01 1.97934e-04 DD step 7598499 load imb.: force 17.2% Step Time Lambda 7598500 151970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13084e+03 1.22744e+04 4.48523e+01 6.76699e+01 -9.08835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43250e+04 -1.53195e+04 -1.25010e+05 3.17782e+04 -9.32320e+04 Temperature Pressure (bar) Constr. rmsd 3.03974e+02 2.18312e+01 2.05074e-04 DD step 7598999 load imb.: force 18.6% Step Time Lambda 7599000 151980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01835e+03 1.23588e+04 3.37817e+01 4.85443e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51787e+04 -1.54108e+04 -1.26407e+05 3.14109e+04 -9.49957e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 1.95029e+01 2.14558e-04 DD step 7599499 load imb.: force 19.1% Step Time Lambda 7599500 151990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04391e+03 1.22233e+04 2.89774e+01 4.97264e+01 -9.14598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44834e+04 -1.51609e+04 -1.25758e+05 3.10746e+04 -9.46836e+04 Temperature Pressure (bar) Constr. rmsd 2.97243e+02 4.67492e+01 1.92978e-04 DD step 7599999 load imb.: force 20.7% Step Time Lambda 7600000 152000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94106e+03 1.24040e+04 2.09447e+01 6.64880e+01 -9.10495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52634e+04 -1.52751e+04 -1.26156e+05 3.15905e+04 -9.45650e+04 Temperature Pressure (bar) Constr. rmsd 3.02179e+02 -1.11211e+01 1.89201e-04 DD step 7600499 load imb.: force 20.5% Step Time Lambda 7600500 152010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98489e+03 1.22587e+04 3.12075e+01 5.89164e+01 -9.12934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51543e+04 -1.52844e+04 -1.26398e+05 3.11741e+04 -9.52242e+04 Temperature Pressure (bar) Constr. rmsd 2.98196e+02 -4.31711e+01 1.91232e-04 DD step 7600999 load imb.: force 17.9% Step Time Lambda 7601000 152020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96904e+03 1.24173e+04 2.82817e+01 6.75611e+01 -9.08778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54678e+04 -1.52452e+04 -1.26109e+05 3.15877e+04 -9.45209e+04 Temperature Pressure (bar) Constr. rmsd 3.02152e+02 3.20251e+01 1.94282e-04 DD step 7601499 load imb.: force 22.5% Step Time Lambda 7601500 152030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01488e+03 1.22015e+04 4.11720e+01 5.87989e+01 -9.06204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41398e+04 -1.51236e+04 -1.24568e+05 3.16944e+04 -9.28731e+04 Temperature Pressure (bar) Constr. rmsd 3.03173e+02 -5.73351e+01 1.94936e-04 DD step 7601999 load imb.: force 17.3% Step Time Lambda 7602000 152040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27411e+03 1.22710e+04 2.79523e+01 7.34958e+01 -9.13371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48455e+04 -1.53456e+04 -1.25882e+05 3.15836e+04 -9.42980e+04 Temperature Pressure (bar) Constr. rmsd 3.02113e+02 -1.55567e+01 1.94382e-04 DD step 7602499 load imb.: force 18.0% Step Time Lambda 7602500 152050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00656e+03 1.22509e+04 2.41257e+01 4.72264e+01 -9.13064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49205e+04 -1.52736e+04 -1.26172e+05 3.14187e+04 -9.47529e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 -4.65353e+01 1.96524e-04 DD step 7602999 load imb.: force 19.9% Step Time Lambda 7603000 152060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12052e+03 1.22126e+04 3.33384e+01 5.73864e+01 -9.06629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50035e+04 -1.52793e+04 -1.25522e+05 3.12203e+04 -9.43015e+04 Temperature Pressure (bar) Constr. rmsd 2.98637e+02 1.07469e+01 2.02980e-04 DD step 7603499 load imb.: force 19.0% Step Time Lambda 7603500 152070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87655e+03 1.24382e+04 2.39548e+01 6.52517e+01 -9.14777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49512e+04 -1.53478e+04 -1.26373e+05 3.13394e+04 -9.50334e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 -5.74031e+00 1.96060e-04 DD step 7603999 load imb.: force 19.0% Step Time Lambda 7604000 152080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21205e+03 1.21900e+04 2.08959e+01 4.24917e+01 -9.10792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44710e+04 -1.51837e+04 -1.25268e+05 3.08008e+04 -9.44676e+04 Temperature Pressure (bar) Constr. rmsd 2.94625e+02 -6.65945e+01 1.84828e-04 DD step 7604499 load imb.: force 18.9% Step Time Lambda 7604500 152090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03014e+03 1.20986e+04 1.48770e+01 6.97371e+01 -9.14444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46473e+04 -1.51361e+04 -1.26014e+05 3.11504e+04 -9.48640e+04 Temperature Pressure (bar) Constr. rmsd 2.97969e+02 -5.59784e+01 1.87469e-04 DD step 7604999 load imb.: force 19.1% Step Time Lambda 7605000 152100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98148e+03 1.21819e+04 3.75069e+01 6.59604e+01 -9.08355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44620e+04 -1.52156e+04 -1.25246e+05 3.14887e+04 -9.37576e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 1.62343e+01 2.00605e-04 DD step 7605499 load imb.: force 21.0% Step Time Lambda 7605500 152110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07561e+03 1.21353e+04 2.01292e+01 4.92174e+01 -9.13733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47875e+04 -1.52308e+04 -1.26111e+05 3.15088e+04 -9.46026e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 -2.54842e+01 1.95698e-04 DD step 7605999 load imb.: force 19.1% Step Time Lambda 7606000 152120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31445e+03 1.24364e+04 3.39814e+01 6.85854e+01 -9.11178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49209e+04 -1.54005e+04 -1.25586e+05 3.14803e+04 -9.41055e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 4.82525e+01 1.99367e-04 DD step 7606499 load imb.: force 21.7% Step Time Lambda 7606500 152130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14637e+03 1.23170e+04 4.98974e+01 5.31516e+01 -9.11846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50278e+04 -1.53201e+04 -1.25966e+05 3.16631e+04 -9.43029e+04 Temperature Pressure (bar) Constr. rmsd 3.02873e+02 -5.48642e+01 1.97129e-04 DD step 7606999 load imb.: force 20.5% Step Time Lambda 7607000 152140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14501e+03 1.23602e+04 3.67218e+01 5.69585e+01 -9.10578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48029e+04 -1.54612e+04 -1.25723e+05 3.11509e+04 -9.45721e+04 Temperature Pressure (bar) Constr. rmsd 2.97974e+02 -4.28155e+01 1.88229e-04 DD step 7607499 load imb.: force 21.5% Step Time Lambda 7607500 152150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03564e+03 1.23749e+04 2.19585e+01 6.97698e+01 -9.16327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48766e+04 -1.53852e+04 -1.26392e+05 3.08749e+04 -9.55174e+04 Temperature Pressure (bar) Constr. rmsd 2.95333e+02 -1.30324e+02 1.84764e-04 DD step 7607999 load imb.: force 18.9% Step Time Lambda 7608000 152160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26422e+03 1.22545e+04 2.79071e+01 3.65662e+01 -9.18528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47047e+04 -1.52483e+04 -1.26223e+05 3.12841e+04 -9.49385e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 -3.24165e+00 2.06260e-04 DD step 7608499 load imb.: force 19.6% Step Time Lambda 7608500 152170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07813e+03 1.22112e+04 2.96617e+01 6.44502e+01 -9.15147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46014e+04 -1.52852e+04 -1.26018e+05 3.15416e+04 -9.44762e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 2.53196e+01 1.99225e-04 DD step 7608999 load imb.: force 21.2% Step Time Lambda 7609000 152180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13955e+03 1.23792e+04 2.65579e+01 4.95220e+01 -9.10489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47100e+04 -1.52260e+04 -1.25390e+05 3.12433e+04 -9.41468e+04 Temperature Pressure (bar) Constr. rmsd 2.98857e+02 6.34926e+01 1.91457e-04 DD step 7609499 load imb.: force 21.0% Step Time Lambda 7609500 152190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08072e+03 1.19771e+04 2.77903e+01 5.55254e+01 -9.16545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46214e+04 -1.51496e+04 -1.26284e+05 3.15191e+04 -9.47652e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 -5.73759e+01 1.96089e-04 DD step 7609999 load imb.: force 19.5% Step Time Lambda 7610000 152200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04202e+03 1.24809e+04 1.92313e+01 5.57426e+01 -9.08839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51873e+04 -1.54554e+04 -1.25929e+05 3.11130e+04 -9.48157e+04 Temperature Pressure (bar) Constr. rmsd 2.97611e+02 -3.34679e+01 2.02275e-04 DD step 7610499 load imb.: force 23.9% Step Time Lambda 7610500 152210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22022e+03 1.21736e+04 4.34790e+01 5.97841e+01 -9.12422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44736e+04 -1.53414e+04 -1.25560e+05 3.11841e+04 -9.43760e+04 Temperature Pressure (bar) Constr. rmsd 2.98291e+02 -6.81900e+01 1.80984e-04 DD step 7610999 load imb.: force 23.2% Step Time Lambda 7611000 152220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06796e+03 1.22451e+04 3.26590e+01 5.20978e+01 -9.11187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45522e+04 -1.52272e+04 -1.25500e+05 3.12015e+04 -9.42989e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 8.79498e+00 1.84772e-04 DD step 7611499 load imb.: force 21.6% Step Time Lambda 7611500 152230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13027e+03 1.21823e+04 2.68587e+01 6.90757e+01 -9.09135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50321e+04 -1.52404e+04 -1.25778e+05 3.13973e+04 -9.43802e+04 Temperature Pressure (bar) Constr. rmsd 3.00330e+02 -3.30155e+01 1.93933e-04 DD step 7611999 load imb.: force 20.8% Step Time Lambda 7612000 152240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14010e+03 1.20626e+04 3.14959e+01 4.95472e+01 -9.12101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44989e+04 -1.51814e+04 -1.25607e+05 3.15352e+04 -9.40714e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 -4.93107e-01 1.95738e-04 DD step 7612499 load imb.: force 20.0% Step Time Lambda 7612500 152250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07522e+03 1.20972e+04 2.36506e+01 6.89480e+01 -9.14776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45010e+04 -1.51127e+04 -1.25826e+05 3.15596e+04 -9.42667e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 -1.94736e+01 1.80415e-04 DD step 7612999 load imb.: force 20.3% Step Time Lambda 7613000 152260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03325e+03 1.22806e+04 2.37965e+01 6.19023e+01 -9.07531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54248e+04 -1.52461e+04 -1.26024e+05 3.17291e+04 -9.42953e+04 Temperature Pressure (bar) Constr. rmsd 3.03505e+02 1.20902e+01 1.90795e-04 DD step 7613499 load imb.: force 17.9% Step Time Lambda 7613500 152270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00988e+03 1.23027e+04 2.13658e+01 4.93515e+01 -9.09936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43071e+04 -1.52533e+04 -1.25171e+05 3.16080e+04 -9.35627e+04 Temperature Pressure (bar) Constr. rmsd 3.02346e+02 2.55160e+01 1.95159e-04 DD step 7613999 load imb.: force 20.3% Step Time Lambda 7614000 152280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01700e+03 1.24749e+04 2.60171e+01 6.55423e+01 -9.05983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53878e+04 -1.54985e+04 -1.25901e+05 3.12357e+04 -9.46655e+04 Temperature Pressure (bar) Constr. rmsd 2.98784e+02 5.42714e+01 1.90856e-04 DD step 7614499 load imb.: force 22.4% Step Time Lambda 7614500 152290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92756e+03 1.22239e+04 4.28510e+01 7.45662e+01 -9.08531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48414e+04 -1.52431e+04 -1.25669e+05 3.12385e+04 -9.44303e+04 Temperature Pressure (bar) Constr. rmsd 2.98812e+02 1.43881e+01 1.92356e-04 DD step 7614999 load imb.: force 21.1% Step Time Lambda 7615000 152300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02125e+03 1.23771e+04 3.10719e+01 7.29364e+01 -9.13342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50370e+04 -1.52748e+04 -1.26144e+05 3.06541e+04 -9.54894e+04 Temperature Pressure (bar) Constr. rmsd 2.93222e+02 -6.29554e+00 1.86332e-04 DD step 7615499 load imb.: force 19.5% Step Time Lambda 7615500 152310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18161e+03 1.21396e+04 3.45333e+01 6.90336e+01 -9.16373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48342e+04 -1.52866e+04 -1.26333e+05 3.13153e+04 -9.50181e+04 Temperature Pressure (bar) Constr. rmsd 2.99546e+02 -2.82496e+01 2.07890e-04 DD step 7615999 load imb.: force 19.6% Step Time Lambda 7616000 152320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07885e+03 1.22521e+04 3.52700e+01 4.64985e+01 -9.09200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52312e+04 -1.52821e+04 -1.26021e+05 3.16704e+04 -9.43502e+04 Temperature Pressure (bar) Constr. rmsd 3.02943e+02 1.07088e+02 2.04124e-04 DD step 7616499 load imb.: force 21.5% Step Time Lambda 7616500 152330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94509e+03 1.22176e+04 3.74569e+01 6.11479e+01 -9.13105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54119e+04 -1.53116e+04 -1.26773e+05 3.17697e+04 -9.50030e+04 Temperature Pressure (bar) Constr. rmsd 3.03892e+02 4.69122e+01 1.92293e-04 DD step 7616999 load imb.: force 22.8% Step Time Lambda 7617000 152340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12369e+03 1.19864e+04 2.89724e+01 6.64220e+01 -9.11451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41534e+04 -1.52717e+04 -1.25365e+05 3.20274e+04 -9.33374e+04 Temperature Pressure (bar) Constr. rmsd 3.06358e+02 -3.19118e+01 2.12560e-04 DD step 7617499 load imb.: force 19.2% Step Time Lambda 7617500 152350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02523e+03 1.23308e+04 3.82940e+01 7.70661e+01 -9.11128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50863e+04 -1.53538e+04 -1.26082e+05 3.11076e+04 -9.49739e+04 Temperature Pressure (bar) Constr. rmsd 2.97559e+02 -5.26540e+01 1.80839e-04 DD step 7617999 load imb.: force 17.5% Step Time Lambda 7618000 152360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08198e+03 1.22181e+04 2.25288e+01 4.57111e+01 -9.12817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46014e+04 -1.53370e+04 -1.25852e+05 3.11241e+04 -9.47276e+04 Temperature Pressure (bar) Constr. rmsd 2.97717e+02 -3.34545e+01 1.90461e-04 DD step 7618499 load imb.: force 18.5% Step Time Lambda 7618500 152370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03256e+03 1.23001e+04 3.91578e+01 5.58420e+01 -9.11209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.52929e+04 -1.25723e+05 3.19828e+04 -9.37407e+04 Temperature Pressure (bar) Constr. rmsd 3.05931e+02 3.95683e+01 2.07214e-04 DD step 7618999 load imb.: force 21.4% Step Time Lambda 7619000 152380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04305e+03 1.23272e+04 2.52107e+01 7.54147e+01 -9.17066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47573e+04 -1.52800e+04 -1.26273e+05 3.20703e+04 -9.42027e+04 Temperature Pressure (bar) Constr. rmsd 3.06768e+02 7.49576e+00 1.95117e-04 DD step 7619499 load imb.: force 21.6% Step Time Lambda 7619500 152390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09858e+03 1.20929e+04 5.48918e+01 7.17667e+01 -9.14561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45006e+04 -1.52588e+04 -1.25897e+05 3.13860e+04 -9.45114e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 1.21908e+01 1.94105e-04 DD step 7619999 load imb.: force 21.3% Step Time Lambda 7620000 152400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10481e+03 1.21726e+04 3.67901e+01 5.71168e+01 -9.07523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52026e+04 -1.52010e+04 -1.25785e+05 3.14741e+04 -9.43106e+04 Temperature Pressure (bar) Constr. rmsd 3.01065e+02 6.67720e+01 1.93551e-04 DD step 7620499 load imb.: force 17.0% Step Time Lambda 7620500 152410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04772e+03 1.23059e+04 4.17678e+01 6.13506e+01 -9.10919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45910e+04 -1.51762e+04 -1.25402e+05 3.18900e+04 -9.35124e+04 Temperature Pressure (bar) Constr. rmsd 3.05043e+02 6.13206e+01 2.01548e-04 DD step 7620999 load imb.: force 20.5% Step Time Lambda 7621000 152420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01192e+03 1.24108e+04 2.31550e+01 5.86922e+01 -9.08231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50596e+04 -1.53821e+04 -1.25760e+05 3.14768e+04 -9.42833e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 6.35127e+00 2.00537e-04 DD step 7621499 load imb.: force 18.5% Step Time Lambda 7621500 152430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87168e+03 1.22378e+04 4.09057e+01 5.17223e+01 -9.08861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47054e+04 -1.53359e+04 -1.25725e+05 3.16519e+04 -9.40734e+04 Temperature Pressure (bar) Constr. rmsd 3.02766e+02 1.16801e+02 1.95844e-04 DD step 7621999 load imb.: force 18.1% Step Time Lambda 7622000 152440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04933e+03 1.21585e+04 3.10626e+01 6.12417e+01 -9.10128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46550e+04 -1.53179e+04 -1.25686e+05 3.09739e+04 -9.47116e+04 Temperature Pressure (bar) Constr. rmsd 2.96281e+02 8.83216e+00 1.95089e-04 DD step 7622499 load imb.: force 20.2% Step Time Lambda 7622500 152450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29447e+03 1.22406e+04 4.34221e+01 3.54418e+01 -9.16172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46348e+04 -1.53212e+04 -1.25959e+05 3.14133e+04 -9.45460e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 -2.71796e+01 2.09279e-04 DD step 7622999 load imb.: force 18.5% Step Time Lambda 7623000 152460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99150e+03 1.20556e+04 2.48740e+01 5.92862e+01 -9.09899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45817e+04 -1.51940e+04 -1.25634e+05 3.12916e+04 -9.43428e+04 Temperature Pressure (bar) Constr. rmsd 2.99319e+02 -1.07768e+02 2.03890e-04 DD step 7623499 load imb.: force 21.9% Step Time Lambda 7623500 152470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13971e+03 1.22523e+04 2.97233e+01 5.86085e+01 -9.09085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53356e+04 -1.53223e+04 -1.26086e+05 3.10959e+04 -9.49900e+04 Temperature Pressure (bar) Constr. rmsd 2.97448e+02 6.68408e+01 1.81640e-04 DD step 7623999 load imb.: force 20.4% Step Time Lambda 7624000 152480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14741e+03 1.21905e+04 3.41305e+01 5.89775e+01 -9.12170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43426e+04 -1.51897e+04 -1.25318e+05 3.15860e+04 -9.37322e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 -2.91959e+01 1.94917e-04 DD step 7624499 load imb.: force 18.1% Step Time Lambda 7624500 152490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85093e+03 1.20429e+04 5.66093e+01 6.89360e+01 -9.17145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42978e+04 -1.49798e+04 -1.25973e+05 3.11650e+04 -9.48077e+04 Temperature Pressure (bar) Constr. rmsd 2.98109e+02 2.29944e+01 1.89899e-04 DD step 7624999 load imb.: force 21.7% Step Time Lambda 7625000 152500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90186e+03 1.23524e+04 3.97811e+01 4.21044e+01 -9.16597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53550e+04 -1.52019e+04 -1.26880e+05 3.10461e+04 -9.58344e+04 Temperature Pressure (bar) Constr. rmsd 2.96971e+02 -1.20071e+02 2.01028e-04 DD step 7625499 load imb.: force 18.2% Step Time Lambda 7625500 152510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02366e+03 1.24467e+04 2.70596e+01 5.04264e+01 -9.12331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52621e+04 -1.52949e+04 -1.26242e+05 3.16169e+04 -9.46253e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 5.10485e+01 2.02205e-04 DD step 7625999 load imb.: force 17.6% Step Time Lambda 7626000 152520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20796e+03 1.21730e+04 3.73530e+01 4.82746e+01 -9.07714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51153e+04 -1.53255e+04 -1.25746e+05 3.13911e+04 -9.43546e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 1.12599e+02 1.95790e-04 DD step 7626499 load imb.: force 23.6% Step Time Lambda 7626500 152530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04722e+03 1.23363e+04 2.80301e+01 5.69190e+01 -9.10033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51951e+04 -1.52940e+04 -1.26024e+05 3.14246e+04 -9.45995e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 -1.37397e+01 1.94176e-04 DD step 7626999 load imb.: force 21.9% Step Time Lambda 7627000 152540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12820e+03 1.21923e+04 4.69038e+01 4.42076e+01 -9.07495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47886e+04 -1.52026e+04 -1.25329e+05 3.15152e+04 -9.38139e+04 Temperature Pressure (bar) Constr. rmsd 3.01458e+02 6.24178e+01 1.99167e-04 DD step 7627499 load imb.: force 18.5% Step Time Lambda 7627500 152550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13553e+03 1.20782e+04 3.49753e+01 6.43811e+01 -9.19998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48829e+04 -1.52383e+04 -1.26808e+05 3.13847e+04 -9.54232e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 9.67988e+00 1.88823e-04 DD step 7627999 load imb.: force 21.7% Step Time Lambda 7628000 152560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13124e+03 1.24801e+04 2.31901e+01 8.96416e+01 -9.14765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54973e+04 -1.52488e+04 -1.26498e+05 3.12919e+04 -9.52066e+04 Temperature Pressure (bar) Constr. rmsd 2.99322e+02 -7.76529e+01 1.90569e-04 DD step 7628499 load imb.: force 21.5% Step Time Lambda 7628500 152570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04061e+03 1.21887e+04 3.77894e+01 7.59804e+01 -9.15809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36420e+04 -1.51334e+04 -1.25013e+05 3.14212e+04 -9.35919e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 -1.94667e+01 1.90506e-04 DD step 7628999 load imb.: force 19.6% Step Time Lambda 7629000 152580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16930e+03 1.21917e+04 3.80514e+01 5.11316e+01 -9.09423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50063e+04 -1.53265e+04 -1.25825e+05 3.07849e+04 -9.50399e+04 Temperature Pressure (bar) Constr. rmsd 2.94473e+02 -5.09711e+01 1.83397e-04 DD step 7629499 load imb.: force 22.5% Step Time Lambda 7629500 152590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02925e+03 1.21696e+04 3.16700e+01 4.35309e+01 -9.12517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46579e+04 -1.51887e+04 -1.25824e+05 3.11898e+04 -9.46343e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 -2.79521e+01 1.79601e-04 DD step 7629999 load imb.: force 22.2% Step Time Lambda 7630000 152600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06185e+03 1.22784e+04 4.15704e+01 6.07825e+01 -9.11815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48277e+04 -1.52454e+04 -1.25812e+05 3.15923e+04 -9.42198e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 -3.11773e+01 1.95170e-04 DD step 7630499 load imb.: force 18.5% Step Time Lambda 7630500 152610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95863e+03 1.22379e+04 3.98737e+01 3.74465e+01 -9.10784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47896e+04 -1.52382e+04 -1.25832e+05 3.11291e+04 -9.47033e+04 Temperature Pressure (bar) Constr. rmsd 2.97765e+02 -4.04252e+01 2.00934e-04 DD step 7630999 load imb.: force 19.5% Step Time Lambda 7631000 152620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24791e+03 1.23978e+04 3.07111e+01 5.26142e+01 -9.16080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51719e+04 -1.54537e+04 -1.26504e+05 3.13254e+04 -9.51791e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 2.38439e+01 2.04708e-04 DD step 7631499 load imb.: force 22.2% Step Time Lambda 7631500 152630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06564e+03 1.22890e+04 2.43018e+01 6.77146e+01 -9.01150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47822e+04 -1.52861e+04 -1.24737e+05 3.15052e+04 -9.32314e+04 Temperature Pressure (bar) Constr. rmsd 3.01363e+02 -3.48783e+01 1.92096e-04 DD step 7631999 load imb.: force 19.4% Step Time Lambda 7632000 152640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94529e+03 1.21122e+04 1.99769e+01 6.15116e+01 -9.11676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40238e+04 -1.51923e+04 -1.25245e+05 3.14654e+04 -9.37793e+04 Temperature Pressure (bar) Constr. rmsd 3.00982e+02 -2.68822e+01 1.99097e-04 DD step 7632499 load imb.: force 19.0% Step Time Lambda 7632500 152650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12426e+03 1.23156e+04 2.57370e+01 5.82494e+01 -9.11392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47054e+04 -1.52988e+04 -1.25620e+05 3.16470e+04 -9.39727e+04 Temperature Pressure (bar) Constr. rmsd 3.02719e+02 2.23300e+00 1.97931e-04 DD step 7632999 load imb.: force 24.5% Step Time Lambda 7633000 152660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05610e+03 1.21601e+04 3.21498e+01 5.55012e+01 -9.15829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46711e+04 -1.53167e+04 -1.26267e+05 3.11932e+04 -9.50736e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 4.56753e+01 1.97112e-04 DD step 7633499 load imb.: force 17.4% Step Time Lambda 7633500 152670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97528e+03 1.21612e+04 4.07187e+01 6.58349e+01 -9.12419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44987e+04 -1.51903e+04 -1.25688e+05 3.14603e+04 -9.42276e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 -5.61733e+01 2.00266e-04 DD step 7633999 load imb.: force 19.7% Step Time Lambda 7634000 152680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07452e+03 1.21990e+04 3.52785e+01 5.66469e+01 -9.16627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50937e+04 -1.52603e+04 -1.26651e+05 3.16167e+04 -9.50347e+04 Temperature Pressure (bar) Constr. rmsd 3.02429e+02 -2.95409e+01 2.03882e-04 DD step 7634499 load imb.: force 22.5% Step Time Lambda 7634500 152690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10386e+03 1.23367e+04 3.48552e+01 4.34401e+01 -9.07299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53030e+04 -1.54463e+04 -1.25960e+05 3.11013e+04 -9.48590e+04 Temperature Pressure (bar) Constr. rmsd 2.97499e+02 -3.63903e+00 2.08358e-04 DD step 7634999 load imb.: force 22.2% Step Time Lambda 7635000 152700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02637e+03 1.20891e+04 4.24409e+01 5.16178e+01 -9.02844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49456e+04 -1.52211e+04 -1.25242e+05 3.12648e+04 -9.39767e+04 Temperature Pressure (bar) Constr. rmsd 2.99063e+02 3.11518e+01 1.87406e-04 DD step 7635499 load imb.: force 25.0% Step Time Lambda 7635500 152710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15327e+03 1.21574e+04 1.66331e+01 3.83720e+01 -9.10910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49401e+04 -1.52766e+04 -1.25942e+05 3.15080e+04 -9.44339e+04 Temperature Pressure (bar) Constr. rmsd 3.01389e+02 -4.51911e+01 2.00031e-04 DD step 7635999 load imb.: force 24.6% Step Time Lambda 7636000 152720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21006e+03 1.20511e+04 3.47818e+01 7.25980e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44239e+04 -1.51740e+04 -1.25463e+05 3.11827e+04 -9.42805e+04 Temperature Pressure (bar) Constr. rmsd 2.98278e+02 -1.20512e+02 1.92083e-04 DD step 7636499 load imb.: force 21.1% Step Time Lambda 7636500 152730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03308e+03 1.21028e+04 4.68693e+01 6.85251e+01 -9.14986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47969e+04 -1.51531e+04 -1.26197e+05 3.11251e+04 -9.50722e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 7.07421e+01 1.94931e-04 DD step 7636999 load imb.: force 23.5% Step Time Lambda 7637000 152740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24232e+03 1.22480e+04 4.03545e+01 6.37784e+01 -9.14230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54604e+04 -1.53599e+04 -1.26649e+05 3.13816e+04 -9.52672e+04 Temperature Pressure (bar) Constr. rmsd 3.00180e+02 7.46791e+01 1.98241e-04 DD step 7637499 load imb.: force 20.2% Step Time Lambda 7637500 152750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01614e+03 1.22694e+04 3.04858e+01 6.68072e+01 -9.14493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51384e+04 -1.52906e+04 -1.26496e+05 3.16391e+04 -9.48564e+04 Temperature Pressure (bar) Constr. rmsd 3.02644e+02 7.24161e+01 1.95359e-04 DD step 7637999 load imb.: force 18.6% Step Time Lambda 7638000 152760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26059e+03 1.21029e+04 5.07318e+01 5.52364e+01 -9.13308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45098e+04 -1.51998e+04 -1.25571e+05 3.14159e+04 -9.41550e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 -1.55816e+01 2.03425e-04 DD step 7638499 load imb.: force 19.7% Step Time Lambda 7638500 152770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14853e+03 1.21007e+04 4.10269e+01 6.35762e+01 -9.09103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47397e+04 -1.52328e+04 -1.25529e+05 3.07734e+04 -9.47555e+04 Temperature Pressure (bar) Constr. rmsd 2.94363e+02 8.00295e+01 1.93002e-04 DD step 7638999 load imb.: force 22.4% Step Time Lambda 7639000 152780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94066e+03 1.18490e+04 3.55863e+01 9.08869e+01 -9.12726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43556e+04 -1.50326e+04 -1.25745e+05 3.14254e+04 -9.43193e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 -1.56877e+01 2.06935e-04 DD step 7639499 load imb.: force 17.5% Step Time Lambda 7639500 152790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10208e+03 1.22298e+04 2.91244e+01 5.71220e+01 -9.12025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50408e+04 -1.52723e+04 -1.26097e+05 3.14919e+04 -9.46055e+04 Temperature Pressure (bar) Constr. rmsd 3.01236e+02 -2.22880e+01 1.99536e-04 DD step 7639999 load imb.: force 20.7% Step Time Lambda 7640000 152800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00305e+03 1.22329e+04 2.33681e+01 5.94836e+01 -9.13625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45754e+04 -1.52612e+04 -1.25880e+05 3.11000e+04 -9.47803e+04 Temperature Pressure (bar) Constr. rmsd 2.97487e+02 -1.56818e+01 2.00314e-04 DD step 7640499 load imb.: force 19.8% Step Time Lambda 7640500 152810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13411e+03 1.21821e+04 3.06470e+01 5.05073e+01 -9.15365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41991e+04 -1.53040e+04 -1.25642e+05 3.16418e+04 -9.40005e+04 Temperature Pressure (bar) Constr. rmsd 3.02669e+02 -2.63190e+01 1.96452e-04 DD step 7640999 load imb.: force 18.9% Step Time Lambda 7641000 152820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02134e+03 1.23806e+04 2.84253e+01 6.37015e+01 -9.12726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51026e+04 -1.53675e+04 -1.26249e+05 3.15405e+04 -9.47081e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 4.97216e+01 1.99474e-04 DD step 7641499 load imb.: force 20.3% Step Time Lambda 7641500 152830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05578e+03 1.22697e+04 3.42329e+01 7.75410e+01 -9.16710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48739e+04 -1.52815e+04 -1.26389e+05 3.16714e+04 -9.47178e+04 Temperature Pressure (bar) Constr. rmsd 3.02952e+02 6.97839e+01 2.01405e-04 DD step 7641999 load imb.: force 18.4% Step Time Lambda 7642000 152840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16915e+03 1.21166e+04 2.70927e+01 5.35635e+01 -9.08565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46758e+04 -1.52592e+04 -1.25425e+05 3.11868e+04 -9.42384e+04 Temperature Pressure (bar) Constr. rmsd 2.98317e+02 9.51392e+00 1.88990e-04 DD step 7642499 load imb.: force 22.9% Step Time Lambda 7642500 152850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27154e+03 1.21050e+04 4.73524e+01 4.45985e+01 -9.13126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49212e+04 -1.52568e+04 -1.26022e+05 3.17689e+04 -9.42533e+04 Temperature Pressure (bar) Constr. rmsd 3.03885e+02 8.67269e+01 1.96024e-04 DD step 7642999 load imb.: force 19.4% Step Time Lambda 7643000 152860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23514e+03 1.23184e+04 3.81495e+01 6.61423e+01 -9.17131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51149e+04 -1.53123e+04 -1.26482e+05 3.14017e+04 -9.50807e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 -1.42901e+02 2.02792e-04 DD step 7643499 load imb.: force 21.3% Step Time Lambda 7643500 152870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90771e+03 1.23091e+04 4.28334e+01 6.97876e+01 -9.11684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54587e+04 -1.52931e+04 -1.26591e+05 3.13455e+04 -9.52453e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 -2.85098e+01 1.93136e-04 DD step 7643999 load imb.: force 23.1% Step Time Lambda 7644000 152880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09795e+03 1.25680e+04 4.59040e+01 7.00291e+01 -9.13775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53518e+04 -1.54327e+04 -1.26380e+05 3.10812e+04 -9.52989e+04 Temperature Pressure (bar) Constr. rmsd 2.97307e+02 -1.00014e+02 2.07407e-04 DD step 7644499 load imb.: force 19.5% Step Time Lambda 7644500 152890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99740e+03 1.21537e+04 5.04303e+01 4.43178e+01 -9.14005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42541e+04 -1.51031e+04 -1.25512e+05 3.14576e+04 -9.40543e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 -8.89690e+01 1.93844e-04 DD step 7644999 load imb.: force 20.4% Step Time Lambda 7645000 152900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15027e+03 1.23591e+04 4.19721e+01 5.95213e+01 -9.15046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46735e+04 -1.52170e+04 -1.25784e+05 3.10078e+04 -9.47765e+04 Temperature Pressure (bar) Constr. rmsd 2.96604e+02 -1.45749e+01 2.02665e-04 DD step 7645499 load imb.: force 22.1% Step Time Lambda 7645500 152910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12420e+03 1.24223e+04 3.45112e+01 5.50112e+01 -9.07071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49767e+04 -1.53332e+04 -1.25381e+05 3.19397e+04 -9.34413e+04 Temperature Pressure (bar) Constr. rmsd 3.05519e+02 3.10890e+00 1.96551e-04 DD step 7645999 load imb.: force 21.2% Step Time Lambda 7646000 152920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04753e+03 1.23597e+04 1.28407e+01 5.90238e+01 -9.08460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51433e+04 -1.53685e+04 -1.25879e+05 3.12749e+04 -9.46039e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 -6.27409e-01 1.94185e-04 DD step 7646499 load imb.: force 18.6% Step Time Lambda 7646500 152930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99466e+03 1.21903e+04 3.36413e+01 8.47897e+01 -9.10353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47551e+04 -1.51435e+04 -1.25631e+05 3.14739e+04 -9.41567e+04 Temperature Pressure (bar) Constr. rmsd 3.01063e+02 1.86173e+00 1.89297e-04 DD step 7646999 load imb.: force 21.6% Step Time Lambda 7647000 152940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00382e+03 1.22275e+04 2.72662e+01 4.96883e+01 -9.10297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44859e+04 -1.52587e+04 -1.25466e+05 3.16249e+04 -9.38412e+04 Temperature Pressure (bar) Constr. rmsd 3.02507e+02 -8.49214e+01 1.94558e-04 DD step 7647499 load imb.: force 24.8% Step Time Lambda 7647500 152950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20053e+03 1.24571e+04 3.70635e+01 6.64648e+01 -9.12362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54684e+04 -1.54279e+04 -1.26371e+05 3.17388e+04 -9.46325e+04 Temperature Pressure (bar) Constr. rmsd 3.03597e+02 7.44110e+01 1.99944e-04 DD step 7647999 load imb.: force 20.0% Step Time Lambda 7648000 152960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04797e+03 1.24047e+04 3.71477e+01 4.69135e+01 -9.13852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52016e+04 -1.53295e+04 -1.26380e+05 3.07496e+04 -9.56300e+04 Temperature Pressure (bar) Constr. rmsd 2.94135e+02 8.50243e+01 1.89279e-04 DD step 7648499 load imb.: force 19.9% Step Time Lambda 7648500 152970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15000e+03 1.22986e+04 2.75545e+01 7.57615e+01 -9.08428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52507e+04 -1.53111e+04 -1.25853e+05 3.14959e+04 -9.43566e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 3.49655e+01 1.97636e-04 DD step 7648999 load imb.: force 24.3% Step Time Lambda 7649000 152980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05490e+03 1.22006e+04 3.66326e+01 5.43782e+01 -9.15029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44706e+04 -1.51864e+04 -1.25813e+05 3.19289e+04 -9.38845e+04 Temperature Pressure (bar) Constr. rmsd 3.05416e+02 9.09676e+01 1.94460e-04 DD step 7649499 load imb.: force 19.3% Step Time Lambda 7649500 152990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16475e+03 1.25394e+04 4.33034e+01 4.81377e+01 -9.18770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47895e+04 -1.53178e+04 -1.26189e+05 3.11385e+04 -9.50503e+04 Temperature Pressure (bar) Constr. rmsd 2.97855e+02 3.81160e+01 2.04209e-04 DD step 7649999 load imb.: force 21.8% Step Time Lambda 7650000 153000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15347e+03 1.22112e+04 2.69010e+01 6.52791e+01 -9.13029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46200e+04 -1.52159e+04 -1.25682e+05 3.10852e+04 -9.45967e+04 Temperature Pressure (bar) Constr. rmsd 2.97345e+02 2.76880e+01 1.89173e-04 DD step 7650499 load imb.: force 19.0% Step Time Lambda 7650500 153010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98055e+03 1.21871e+04 2.76908e+01 6.27746e+01 -9.14915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49124e+04 -1.51890e+04 -1.26335e+05 3.10764e+04 -9.52584e+04 Temperature Pressure (bar) Constr. rmsd 2.97261e+02 -1.12414e+02 2.03137e-04 DD step 7650999 load imb.: force 17.6% Step Time Lambda 7651000 153020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99213e+03 1.20475e+04 3.35630e+01 7.46271e+01 -9.10015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44759e+04 -1.51643e+04 -1.25494e+05 3.14439e+04 -9.40500e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 4.01203e+01 1.89525e-04 DD step 7651499 load imb.: force 18.9% Step Time Lambda 7651500 153030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88769e+03 1.20797e+04 2.81251e+01 7.48752e+01 -9.06566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50645e+04 -1.52029e+04 -1.25854e+05 3.17263e+04 -9.41273e+04 Temperature Pressure (bar) Constr. rmsd 3.03477e+02 2.47148e+01 1.87996e-04 DD step 7651999 load imb.: force 21.5% Step Time Lambda 7652000 153040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07287e+03 1.22636e+04 3.05532e+01 7.21125e+01 -9.12665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42942e+04 -1.51709e+04 -1.25292e+05 3.17589e+04 -9.35335e+04 Temperature Pressure (bar) Constr. rmsd 3.03789e+02 -3.73414e+00 1.91293e-04 DD step 7652499 load imb.: force 17.3% Step Time Lambda 7652500 153050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20816e+03 1.21791e+04 3.49277e+01 4.95660e+01 -9.13491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48539e+04 -1.53081e+04 -1.26039e+05 3.13958e+04 -9.46436e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 8.48122e+01 1.87872e-04 DD step 7652999 load imb.: force 19.5% Step Time Lambda 7653000 153060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97579e+03 1.22073e+04 3.68584e+01 5.38370e+01 -9.16118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46366e+04 -1.52125e+04 -1.26187e+05 3.16811e+04 -9.45060e+04 Temperature Pressure (bar) Constr. rmsd 3.03045e+02 -1.51912e+01 2.07667e-04 DD step 7653499 load imb.: force 18.2% Step Time Lambda 7653500 153070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17091e+03 1.21102e+04 3.44427e+01 6.29356e+01 -9.11978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47174e+04 -1.51639e+04 -1.25701e+05 3.14436e+04 -9.42571e+04 Temperature Pressure (bar) Constr. rmsd 3.00773e+02 4.94825e+00 1.89840e-04 DD step 7653999 load imb.: force 25.8% Step Time Lambda 7654000 153080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07509e+03 1.24064e+04 3.69572e+01 4.27971e+01 -9.11943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53363e+04 -1.54527e+04 -1.26422e+05 3.14764e+04 -9.49457e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 -6.13174e-01 2.02974e-04 DD step 7654499 load imb.: force 18.4% Step Time Lambda 7654500 153090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04171e+03 1.20872e+04 3.85824e+01 7.00935e+01 -9.15121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45757e+04 -1.52420e+04 -1.26092e+05 3.15986e+04 -9.44935e+04 Temperature Pressure (bar) Constr. rmsd 3.02256e+02 9.05173e+01 1.97650e-04 DD step 7654999 load imb.: force 18.9% Step Time Lambda 7655000 153100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01052e+03 1.22515e+04 2.22480e+01 7.51635e+01 -9.13763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44619e+04 -1.52586e+04 -1.25737e+05 3.15176e+04 -9.42198e+04 Temperature Pressure (bar) Constr. rmsd 3.01481e+02 1.77913e+00 1.96777e-04 DD step 7655499 load imb.: force 19.2% Step Time Lambda 7655500 153110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19215e+03 1.23244e+04 3.58940e+01 6.56981e+01 -9.12609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50274e+04 -1.52574e+04 -1.25928e+05 3.10552e+04 -9.48723e+04 Temperature Pressure (bar) Constr. rmsd 2.97058e+02 -1.56212e+01 1.92803e-04 DD step 7655999 load imb.: force 20.2% Step Time Lambda 7656000 153120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05983e+03 1.20397e+04 2.12927e+01 8.08638e+01 -9.12409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45872e+04 -1.50481e+04 -1.25674e+05 3.14021e+04 -9.42723e+04 Temperature Pressure (bar) Constr. rmsd 3.00377e+02 6.01337e+01 1.87818e-04 Writing checkpoint, step 7656440 at Thu Nov 27 19:47:35 2014 DD step 7656499 load imb.: force 16.4% Step Time Lambda 7656500 153130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15498e+03 1.21500e+04 2.94677e+01 4.22196e+01 -9.09735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50352e+04 -1.52041e+04 -1.25836e+05 3.12400e+04 -9.45960e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 3.52183e+01 2.04224e-04 DD step 7656999 load imb.: force 20.4% Step Time Lambda 7657000 153140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27005e+03 1.22684e+04 3.81290e+01 7.20347e+01 -9.14241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45447e+04 -1.52304e+04 -1.25551e+05 3.17520e+04 -9.37986e+04 Temperature Pressure (bar) Constr. rmsd 3.03723e+02 -1.68847e+01 1.98135e-04 DD step 7657499 load imb.: force 19.3% Step Time Lambda 7657500 153150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32515e+03 1.24570e+04 1.59094e+01 5.76929e+01 -9.11775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52067e+04 -1.54661e+04 -1.25995e+05 3.14296e+04 -9.45649e+04 Temperature Pressure (bar) Constr. rmsd 3.00640e+02 -1.43015e+01 1.89793e-04 DD step 7657999 load imb.: force 20.5% Step Time Lambda 7658000 153160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02955e+03 1.22354e+04 3.75183e+01 7.54910e+01 -9.13815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45830e+04 -1.53160e+04 -1.25902e+05 3.16466e+04 -9.42559e+04 Temperature Pressure (bar) Constr. rmsd 3.02715e+02 -7.99313e+01 1.88587e-04 DD step 7658499 load imb.: force 20.8% Step Time Lambda 7658500 153170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02625e+03 1.24476e+04 4.30669e+01 6.13350e+01 -9.15237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47036e+04 -1.52475e+04 -1.25896e+05 3.15089e+04 -9.43876e+04 Temperature Pressure (bar) Constr. rmsd 3.01398e+02 -7.31192e+01 2.00621e-04 DD step 7658999 load imb.: force 20.9% Step Time Lambda 7659000 153180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01707e+03 1.20824e+04 3.99472e+01 4.74289e+01 -9.11602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47411e+04 -1.52953e+04 -1.26010e+05 3.16543e+04 -9.43555e+04 Temperature Pressure (bar) Constr. rmsd 3.02788e+02 -1.41128e+01 1.93880e-04 DD step 7659499 load imb.: force 20.1% Step Time Lambda 7659500 153190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14827e+03 1.20502e+04 5.20383e+01 5.66626e+01 -9.08048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49101e+04 -1.51903e+04 -1.25598e+05 3.17616e+04 -9.38364e+04 Temperature Pressure (bar) Constr. rmsd 3.03816e+02 5.40646e+01 1.95708e-04 DD step 7659999 load imb.: force 20.3% Step Time Lambda 7660000 153200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09408e+03 1.21178e+04 4.07542e+01 5.82709e+01 -9.10876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43493e+04 -1.50387e+04 -1.25165e+05 3.16705e+04 -9.34943e+04 Temperature Pressure (bar) Constr. rmsd 3.02944e+02 8.02194e+01 1.93237e-04 DD step 7660499 load imb.: force 18.3% Step Time Lambda 7660500 153210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10279e+03 1.23148e+04 3.86399e+01 6.26962e+01 -9.11523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50389e+04 -1.53263e+04 -1.25999e+05 3.11676e+04 -9.48310e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 -2.31227e-01 2.00158e-04 DD step 7660999 load imb.: force 25.8% Step Time Lambda 7661000 153220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24916e+03 1.22964e+04 3.59956e+01 7.45797e+01 -9.13145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47501e+04 -1.53910e+04 -1.25799e+05 3.17749e+04 -9.40245e+04 Temperature Pressure (bar) Constr. rmsd 3.03942e+02 7.47458e+00 2.00075e-04 DD step 7661499 load imb.: force 21.5% Step Time Lambda 7661500 153230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09452e+03 1.22257e+04 2.90046e+01 6.63168e+01 -9.13892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45722e+04 -1.51970e+04 -1.25743e+05 3.10514e+04 -9.46913e+04 Temperature Pressure (bar) Constr. rmsd 2.97022e+02 -6.46302e+01 1.89417e-04 DD step 7661999 load imb.: force 18.0% Step Time Lambda 7662000 153240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00471e+03 1.20554e+04 3.48296e+01 5.74839e+01 -9.18114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44639e+04 -1.52019e+04 -1.26325e+05 3.15113e+04 -9.48135e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 -1.40813e+02 1.86313e-04 DD step 7662499 load imb.: force 19.6% Step Time Lambda 7662500 153250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21744e+03 1.21925e+04 5.27157e+01 3.54126e+01 -9.09264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50141e+04 -1.52570e+04 -1.25700e+05 3.09940e+04 -9.47055e+04 Temperature Pressure (bar) Constr. rmsd 2.96473e+02 4.20064e+01 1.91194e-04 DD step 7662999 load imb.: force 17.6% Step Time Lambda 7663000 153260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10631e+03 1.20949e+04 4.18379e+01 7.49313e+01 -9.12750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48886e+04 -1.52111e+04 -1.26057e+05 3.10883e+04 -9.49684e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 6.25303e+01 1.87453e-04 DD step 7663499 load imb.: force 20.6% Step Time Lambda 7663500 153270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15263e+03 1.20912e+04 3.53967e+01 6.85303e+01 -9.17140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37015e+04 -1.50825e+04 -1.25150e+05 3.19562e+04 -9.31940e+04 Temperature Pressure (bar) Constr. rmsd 3.05677e+02 -2.30695e+00 1.96740e-04 DD step 7663999 load imb.: force 19.3% Step Time Lambda 7664000 153280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07404e+03 1.23549e+04 3.30896e+01 7.15981e+01 -9.10415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52850e+04 -1.51968e+04 -1.25990e+05 3.16195e+04 -9.43702e+04 Temperature Pressure (bar) Constr. rmsd 3.02456e+02 4.55981e+01 1.99744e-04 DD step 7664499 load imb.: force 18.0% Step Time Lambda 7664500 153290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02195e+03 1.22004e+04 3.55460e+01 4.64920e+01 -9.11530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42529e+04 -1.50758e+04 -1.25177e+05 3.13882e+04 -9.37891e+04 Temperature Pressure (bar) Constr. rmsd 3.00243e+02 -4.03778e+01 1.89504e-04 DD step 7664999 load imb.: force 20.1% Step Time Lambda 7665000 153300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92421e+03 1.25076e+04 4.12243e+01 7.20453e+01 -9.12323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47047e+04 -1.51936e+04 -1.25585e+05 3.19258e+04 -9.36597e+04 Temperature Pressure (bar) Constr. rmsd 3.05385e+02 1.35329e+01 2.04937e-04 DD step 7665499 load imb.: force 17.5% Step Time Lambda 7665500 153310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27705e+03 1.22723e+04 4.70023e+01 5.68896e+01 -9.14144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51508e+04 -1.53674e+04 -1.26279e+05 3.15428e+04 -9.47366e+04 Temperature Pressure (bar) Constr. rmsd 3.01723e+02 9.37094e+00 1.94011e-04 DD step 7665999 load imb.: force 21.6% Step Time Lambda 7666000 153320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24328e+03 1.24579e+04 2.70345e+01 6.60739e+01 -9.11377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49354e+04 -1.52551e+04 -1.25534e+05 3.13711e+04 -9.41629e+04 Temperature Pressure (bar) Constr. rmsd 3.00080e+02 -1.20734e+01 2.10305e-04 DD step 7666499 load imb.: force 21.8% Step Time Lambda 7666500 153330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94212e+03 1.23246e+04 3.61560e+01 8.20145e+01 -9.13831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49096e+04 -1.50948e+04 -1.26003e+05 3.12959e+04 -9.47067e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 3.41503e+01 1.97886e-04 DD step 7666999 load imb.: force 18.0% Step Time Lambda 7667000 153340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26041e+03 1.21629e+04 3.24287e+01 4.40610e+01 -9.16786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44549e+04 -1.51980e+04 -1.25832e+05 3.17586e+04 -9.40732e+04 Temperature Pressure (bar) Constr. rmsd 3.03786e+02 5.62647e+00 1.96674e-04 DD step 7667499 load imb.: force 20.6% Step Time Lambda 7667500 153350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02517e+03 1.24993e+04 2.78797e+01 6.48255e+01 -9.12341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51440e+04 -1.53534e+04 -1.26114e+05 3.11710e+04 -9.49434e+04 Temperature Pressure (bar) Constr. rmsd 2.98166e+02 -6.29277e+01 1.87246e-04 DD step 7667999 load imb.: force 22.4% Step Time Lambda 7668000 153360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18652e+03 1.23781e+04 4.50767e+01 6.51600e+01 -9.20134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45762e+04 -1.52579e+04 -1.26173e+05 3.15900e+04 -9.45827e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 -2.39905e+01 1.93806e-04 DD step 7668499 load imb.: force 20.1% Step Time Lambda 7668500 153370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91490e+03 1.24037e+04 4.57453e+01 7.65204e+01 -9.14396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49045e+04 -1.52200e+04 -1.26123e+05 3.13773e+04 -9.47460e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 -8.44616e+01 1.92171e-04 DD step 7668999 load imb.: force 21.7% Step Time Lambda 7669000 153380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00446e+03 1.21923e+04 3.24842e+01 5.25086e+01 -9.09405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45484e+04 -1.50391e+04 -1.25246e+05 3.10902e+04 -9.41560e+04 Temperature Pressure (bar) Constr. rmsd 2.97393e+02 -2.37207e+01 1.84711e-04 DD step 7669499 load imb.: force 19.3% Step Time Lambda 7669500 153390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96449e+03 1.24574e+04 4.14536e+01 6.16711e+01 -9.16520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48432e+04 -1.54110e+04 -1.26381e+05 3.08979e+04 -9.54833e+04 Temperature Pressure (bar) Constr. rmsd 2.95553e+02 -3.82931e+01 2.01909e-04 DD step 7669999 load imb.: force 20.3% Step Time Lambda 7670000 153400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81305e+03 1.21915e+04 2.86302e+01 6.30901e+01 -9.13985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42776e+04 -1.50585e+04 -1.25638e+05 3.15776e+04 -9.40609e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 4.19614e+01 1.93482e-04 DD step 7670499 load imb.: force 19.8% Step Time Lambda 7670500 153410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09005e+03 1.20792e+04 1.93802e+01 6.57279e+01 -9.13588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48928e+04 -1.51724e+04 -1.26170e+05 3.11552e+04 -9.50144e+04 Temperature Pressure (bar) Constr. rmsd 2.98014e+02 3.01086e+01 2.09452e-04 DD step 7670999 load imb.: force 19.2% Step Time Lambda 7671000 153420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22674e+03 1.21088e+04 2.97804e+01 5.22884e+01 -9.11818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46873e+04 -1.51924e+04 -1.25644e+05 3.13943e+04 -9.42496e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 9.11301e+01 1.99277e-04 DD step 7671499 load imb.: force 21.0% Step Time Lambda 7671500 153430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13471e+03 1.22521e+04 2.40388e+01 4.19970e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51286e+04 -1.53162e+04 -1.26226e+05 3.17572e+04 -9.44685e+04 Temperature Pressure (bar) Constr. rmsd 3.03773e+02 -2.81809e+01 1.93603e-04 DD step 7671999 load imb.: force 17.9% Step Time Lambda 7672000 153440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12892e+03 1.22017e+04 4.41562e+01 5.13198e+01 -9.16471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47061e+04 -1.51103e+04 -1.26037e+05 3.08551e+04 -9.51822e+04 Temperature Pressure (bar) Constr. rmsd 2.95145e+02 3.20288e+00 1.88927e-04 DD step 7672499 load imb.: force 21.0% Step Time Lambda 7672500 153450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07390e+03 1.22542e+04 2.08770e+01 7.37289e+01 -9.09241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47342e+04 -1.52198e+04 -1.25455e+05 3.12952e+04 -9.41601e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 -1.27118e+01 1.97651e-04 DD step 7672999 load imb.: force 19.3% Step Time Lambda 7673000 153460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14327e+03 1.21802e+04 3.04667e+01 4.59108e+01 -9.07550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47290e+04 -1.52577e+04 -1.25342e+05 3.13991e+04 -9.39428e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 5.68298e+01 1.90366e-04 DD step 7673499 load imb.: force 19.5% Step Time Lambda 7673500 153470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18886e+03 1.21555e+04 3.43199e+01 6.19752e+01 -9.09325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39608e+04 -1.51350e+04 -1.24588e+05 3.10762e+04 -9.35114e+04 Temperature Pressure (bar) Constr. rmsd 2.97259e+02 1.84351e+00 1.95754e-04 DD step 7673999 load imb.: force 19.8% Step Time Lambda 7674000 153480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93644e+03 1.21718e+04 3.46280e+01 5.23890e+01 -9.11424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50871e+04 -1.51452e+04 -1.26179e+05 3.17598e+04 -9.44197e+04 Temperature Pressure (bar) Constr. rmsd 3.03798e+02 -6.73672e+01 1.93906e-04 DD step 7674499 load imb.: force 18.2% Step Time Lambda 7674500 153490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11037e+03 1.25306e+04 4.91788e+01 6.27411e+01 -9.10270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53206e+04 -1.54638e+04 -1.26058e+05 3.12643e+04 -9.47941e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 1.95737e+01 1.89106e-04 DD step 7674999 load imb.: force 20.1% Step Time Lambda 7675000 153500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01778e+03 1.22216e+04 3.55560e+01 5.70433e+01 -9.13306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51516e+04 -1.52136e+04 -1.26364e+05 3.11658e+04 -9.51981e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 -4.10462e+01 1.92782e-04 DD step 7675499 load imb.: force 18.6% Step Time Lambda 7675500 153510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17621e+03 1.23038e+04 2.80753e+01 6.37036e+01 -9.17225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45886e+04 -1.52063e+04 -1.25946e+05 3.15182e+04 -9.44274e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 4.52232e+01 1.91650e-04 DD step 7675999 load imb.: force 18.7% Step Time Lambda 7676000 153520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21771e+03 1.23762e+04 2.28200e+01 8.24995e+01 -9.10908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51191e+04 -1.53555e+04 -1.25866e+05 3.09766e+04 -9.48896e+04 Temperature Pressure (bar) Constr. rmsd 2.96306e+02 7.54462e+01 1.94494e-04 DD step 7676499 load imb.: force 22.1% Step Time Lambda 7676500 153530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90240e+03 1.23119e+04 5.10054e+01 1.00824e+02 -9.11402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52065e+04 -1.53153e+04 -1.26296e+05 3.13327e+04 -9.49632e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 4.28611e+00 1.86082e-04 DD step 7676999 load imb.: force 23.0% Step Time Lambda 7677000 153540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07959e+03 1.22740e+04 4.37654e+01 7.14215e+01 -9.15968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48095e+04 -1.53375e+04 -1.26275e+05 3.13051e+04 -9.49700e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 -5.50588e+01 2.07638e-04 DD step 7677499 load imb.: force 20.5% Step Time Lambda 7677500 153550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07701e+03 1.22100e+04 5.22552e+01 6.64001e+01 -9.09824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52845e+04 -1.52436e+04 -1.26105e+05 3.18735e+04 -9.42312e+04 Temperature Pressure (bar) Constr. rmsd 3.04885e+02 -1.51518e+01 1.93923e-04 DD step 7677999 load imb.: force 18.9% Step Time Lambda 7678000 153560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00912e+03 1.21382e+04 6.16959e+01 9.61180e+01 -9.07366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46514e+04 -1.52356e+04 -1.25319e+05 3.14449e+04 -9.38736e+04 Temperature Pressure (bar) Constr. rmsd 3.00786e+02 1.88185e+01 2.05421e-04 DD step 7678499 load imb.: force 21.1% Step Time Lambda 7678500 153570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96224e+03 1.23113e+04 3.69594e+01 7.76213e+01 -9.10009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47721e+04 -1.52881e+04 -1.25673e+05 3.15961e+04 -9.40769e+04 Temperature Pressure (bar) Constr. rmsd 3.02232e+02 6.58341e+00 1.96772e-04 DD step 7678999 load imb.: force 20.5% Step Time Lambda 7679000 153580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84288e+03 1.22905e+04 2.45142e+01 4.07729e+01 -9.06661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44239e+04 -1.51159e+04 -1.25007e+05 3.14656e+04 -9.35417e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 1.44043e+01 1.89806e-04 DD step 7679499 load imb.: force 20.1% Step Time Lambda 7679500 153590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95429e+03 1.21961e+04 2.85611e+01 9.75846e+01 -9.09104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49824e+04 -1.51624e+04 -1.25779e+05 3.19034e+04 -9.38751e+04 Temperature Pressure (bar) Constr. rmsd 3.05172e+02 2.81878e+01 1.95603e-04 DD step 7679999 load imb.: force 19.5% Step Time Lambda 7680000 153600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95835e+03 1.21660e+04 2.88568e+01 5.47589e+01 -9.11889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46811e+04 -1.50963e+04 -1.25758e+05 3.06327e+04 -9.51256e+04 Temperature Pressure (bar) Constr. rmsd 2.93016e+02 2.45123e+01 1.93106e-04 DD step 7680499 load imb.: force 18.5% Step Time Lambda 7680500 153610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10069e+03 1.23407e+04 2.94095e+01 6.32623e+01 -9.10477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55840e+04 -1.53013e+04 -1.26399e+05 3.15750e+04 -9.48240e+04 Temperature Pressure (bar) Constr. rmsd 3.02030e+02 1.10668e+02 1.96217e-04 DD step 7680999 load imb.: force 18.0% Step Time Lambda 7681000 153620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22268e+03 1.23429e+04 3.44596e+01 7.32734e+01 -9.11092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54283e+04 -1.53243e+04 -1.26189e+05 3.06907e+04 -9.54978e+04 Temperature Pressure (bar) Constr. rmsd 2.93571e+02 3.57354e+01 1.74271e-04 DD step 7681499 load imb.: force 21.4% Step Time Lambda 7681500 153630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05337e+03 1.23146e+04 3.45276e+01 6.65525e+01 -9.10143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50372e+04 -1.53634e+04 -1.25946e+05 3.11692e+04 -9.47767e+04 Temperature Pressure (bar) Constr. rmsd 2.98148e+02 -6.29402e+01 1.91679e-04 DD step 7681999 load imb.: force 20.8% Step Time Lambda 7682000 153640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05508e+03 1.24055e+04 3.94598e+01 3.96796e+01 -9.06847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50538e+04 -1.53143e+04 -1.25513e+05 3.14069e+04 -9.41061e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 -7.09990e+01 1.90905e-04 DD step 7682499 load imb.: force 20.4% Step Time Lambda 7682500 153650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05226e+03 1.25518e+04 3.04488e+01 1.11942e+02 -9.13746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53679e+04 -1.53346e+04 -1.26331e+05 3.12549e+04 -9.50757e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 -1.29680e+01 1.95852e-04 DD step 7682999 load imb.: force 21.4% Step Time Lambda 7683000 153660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17845e+03 1.21271e+04 4.46308e+01 5.25599e+01 -9.07185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53861e+04 -1.53466e+04 -1.26048e+05 3.16225e+04 -9.44260e+04 Temperature Pressure (bar) Constr. rmsd 3.02484e+02 3.68016e+01 1.98108e-04 DD step 7683499 load imb.: force 18.6% Step Time Lambda 7683500 153670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04244e+03 1.19197e+04 2.99211e+01 7.03294e+01 -9.11851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38909e+04 -1.50301e+04 -1.25044e+05 3.13514e+04 -9.36923e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 1.62165e+01 2.01550e-04 DD step 7683999 load imb.: force 20.4% Step Time Lambda 7684000 153680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19393e+03 1.23389e+04 3.96366e+01 4.19873e+01 -9.10228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44235e+04 -1.52813e+04 -1.25113e+05 3.14079e+04 -9.37052e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -8.90854e+01 1.90621e-04 DD step 7684499 load imb.: force 18.4% Step Time Lambda 7684500 153690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39642e+03 1.22826e+04 3.66880e+01 5.50132e+01 -9.12823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50806e+04 -1.52718e+04 -1.25864e+05 3.17524e+04 -9.41115e+04 Temperature Pressure (bar) Constr. rmsd 3.03727e+02 6.89350e+01 2.11607e-04 DD step 7684999 load imb.: force 18.9% Step Time Lambda 7685000 153700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03136e+03 1.21271e+04 2.87019e+01 5.04110e+01 -9.14768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48353e+04 -1.51469e+04 -1.26221e+05 3.12280e+04 -9.49935e+04 Temperature Pressure (bar) Constr. rmsd 2.98711e+02 6.10952e+01 2.03950e-04 DD step 7685499 load imb.: force 18.2% Step Time Lambda 7685500 153710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90651e+03 1.23850e+04 4.20740e+01 6.15220e+01 -9.09135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51578e+04 -1.52028e+04 -1.25879e+05 3.09611e+04 -9.49179e+04 Temperature Pressure (bar) Constr. rmsd 2.96158e+02 -4.96944e-01 2.04246e-04 DD step 7685999 load imb.: force 19.6% Step Time Lambda 7686000 153720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87478e+03 1.23199e+04 1.53093e+01 8.67245e+01 -9.05706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51008e+04 -1.52142e+04 -1.25589e+05 3.13188e+04 -9.42700e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 7.15533e+01 2.13601e-04 DD step 7686499 load imb.: force 18.2% Step Time Lambda 7686500 153730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93803e+03 1.23476e+04 3.78513e+01 4.01892e+01 -9.03785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53389e+04 -1.52939e+04 -1.25648e+05 3.16917e+04 -9.39559e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 1.00250e+02 1.98642e-04 DD step 7686999 load imb.: force 15.7% Step Time Lambda 7687000 153740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17321e+03 1.23717e+04 4.21440e+01 4.00468e+01 -9.07813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45930e+04 -1.52488e+04 -1.24996e+05 3.10346e+04 -9.39614e+04 Temperature Pressure (bar) Constr. rmsd 2.96861e+02 6.51899e+01 1.99529e-04 DD step 7687499 load imb.: force 19.6% Step Time Lambda 7687500 153750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15888e+03 1.22878e+04 3.88658e+01 9.30119e+01 -9.08803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49636e+04 -1.52910e+04 -1.25556e+05 3.11528e+04 -9.44035e+04 Temperature Pressure (bar) Constr. rmsd 2.97992e+02 -9.97200e+01 1.83971e-04 DD step 7687999 load imb.: force 19.1% Step Time Lambda 7688000 153760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07680e+03 1.21598e+04 5.02510e+01 9.15927e+01 -9.08134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49325e+04 -1.52465e+04 -1.25614e+05 3.15236e+04 -9.40904e+04 Temperature Pressure (bar) Constr. rmsd 3.01538e+02 1.42752e+02 1.88899e-04 DD step 7688499 load imb.: force 23.6% Step Time Lambda 7688500 153770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14718e+03 1.23591e+04 3.70124e+01 5.93978e+01 -9.09046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50885e+04 -1.53666e+04 -1.25757e+05 3.15537e+04 -9.42034e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 7.02214e+01 1.91568e-04 DD step 7688999 load imb.: force 20.6% Step Time Lambda 7689000 153780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09821e+03 1.22787e+04 4.28462e+01 8.05282e+01 -9.13256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50430e+04 -1.53586e+04 -1.26227e+05 3.16450e+04 -9.45820e+04 Temperature Pressure (bar) Constr. rmsd 3.02700e+02 -1.81770e+00 1.94069e-04 DD step 7689499 load imb.: force 17.2% Step Time Lambda 7689500 153790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90738e+03 1.24581e+04 5.02055e+01 6.43272e+01 -9.05543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51067e+04 -1.53581e+04 -1.25539e+05 3.09836e+04 -9.45555e+04 Temperature Pressure (bar) Constr. rmsd 2.96373e+02 -3.95785e+01 1.86095e-04 DD step 7689999 load imb.: force 19.8% Step Time Lambda 7690000 153800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10588e+03 1.23421e+04 4.17360e+01 6.25999e+01 -9.12902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46536e+04 -1.51597e+04 -1.25551e+05 3.16609e+04 -9.38904e+04 Temperature Pressure (bar) Constr. rmsd 3.02851e+02 7.82144e+01 1.95065e-04 DD step 7690499 load imb.: force 18.4% Step Time Lambda 7690500 153810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00042e+03 1.23893e+04 3.25678e+01 4.59063e+01 -9.10796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50592e+04 -1.53456e+04 -1.26016e+05 3.11996e+04 -9.48168e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 9.27285e+00 1.85254e-04 DD step 7690999 load imb.: force 20.4% Step Time Lambda 7691000 153820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92734e+03 1.25245e+04 4.00260e+01 8.22787e+01 -9.10966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55590e+04 -1.53614e+04 -1.26443e+05 3.05834e+04 -9.58595e+04 Temperature Pressure (bar) Constr. rmsd 2.92545e+02 -1.14154e+02 1.82925e-04 DD step 7691499 load imb.: force 16.7% Step Time Lambda 7691500 153830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99760e+03 1.22695e+04 6.26655e+01 6.68058e+01 -9.10600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56396e+04 -1.52913e+04 -1.26594e+05 3.12373e+04 -9.53569e+04 Temperature Pressure (bar) Constr. rmsd 2.98800e+02 -9.27604e+00 1.90900e-04 DD step 7691999 load imb.: force 21.6% Step Time Lambda 7692000 153840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97410e+03 1.26123e+04 3.25733e+01 7.21776e+01 -9.10524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57321e+04 -1.53903e+04 -1.26484e+05 3.14513e+04 -9.50324e+04 Temperature Pressure (bar) Constr. rmsd 3.00847e+02 5.83031e+01 2.05131e-04 DD step 7692499 load imb.: force 20.1% Step Time Lambda 7692500 153850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17513e+03 1.25182e+04 3.34635e+01 6.92539e+01 -9.08300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53659e+04 -1.53410e+04 -1.25741e+05 3.17962e+04 -9.39446e+04 Temperature Pressure (bar) Constr. rmsd 3.04146e+02 1.87772e+01 1.96816e-04 DD step 7692999 load imb.: force 18.8% Step Time Lambda 7693000 153860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06466e+03 1.23212e+04 5.15368e+01 4.17231e+01 -9.13051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55602e+04 -1.53079e+04 -1.26694e+05 3.19454e+04 -9.47486e+04 Temperature Pressure (bar) Constr. rmsd 3.05574e+02 4.06599e+01 2.11294e-04 DD step 7693499 load imb.: force 20.3% Step Time Lambda 7693500 153870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07373e+03 1.23212e+04 3.81606e+01 8.53776e+01 -9.11589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46661e+04 -1.52519e+04 -1.25559e+05 3.15285e+04 -9.40300e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 4.26535e+01 2.03515e-04 DD step 7693999 load imb.: force 19.2% Step Time Lambda 7694000 153880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02495e+03 1.23784e+04 2.66716e+01 7.20659e+01 -9.13494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52266e+04 -1.53438e+04 -1.26418e+05 3.12367e+04 -9.51809e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 -5.88529e+01 1.97178e-04 DD step 7694499 load imb.: force 19.8% Step Time Lambda 7694500 153890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16249e+03 1.23067e+04 4.61319e+01 5.30024e+01 -9.11178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53140e+04 -1.53438e+04 -1.26207e+05 3.11267e+04 -9.50804e+04 Temperature Pressure (bar) Constr. rmsd 2.97742e+02 7.58399e+01 1.89803e-04 DD step 7694999 load imb.: force 20.0% Step Time Lambda 7695000 153900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29872e+03 1.23364e+04 3.01107e+01 8.19456e+01 -9.08862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52071e+04 -1.54021e+04 -1.25748e+05 3.18113e+04 -9.39369e+04 Temperature Pressure (bar) Constr. rmsd 3.04290e+02 1.41030e+01 2.03047e-04 DD step 7695499 load imb.: force 20.4% Step Time Lambda 7695500 153910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08013e+03 1.22951e+04 4.02158e+01 6.97570e+01 -9.11355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54143e+04 -1.53237e+04 -1.26388e+05 3.10266e+04 -9.53615e+04 Temperature Pressure (bar) Constr. rmsd 2.96785e+02 6.08304e+01 1.95703e-04 DD step 7695999 load imb.: force 20.5% Step Time Lambda 7696000 153920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06539e+03 1.23129e+04 4.45912e+01 5.28482e+01 -9.12366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43777e+04 -1.52896e+04 -1.25428e+05 3.13822e+04 -9.40460e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 -1.92450e+01 2.11461e-04 DD step 7696499 load imb.: force 17.4% Step Time Lambda 7696500 153930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16512e+03 1.24516e+04 4.54325e+01 4.67284e+01 -9.14349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51656e+04 -1.54016e+04 -1.26293e+05 3.17956e+04 -9.44977e+04 Temperature Pressure (bar) Constr. rmsd 3.04140e+02 -4.18045e+01 2.04829e-04 DD step 7696999 load imb.: force 20.1% Step Time Lambda 7697000 153940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95071e+03 1.19418e+04 4.00756e+01 5.58749e+01 -9.14704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45232e+04 -1.50360e+04 -1.26041e+05 3.20184e+04 -9.40228e+04 Temperature Pressure (bar) Constr. rmsd 3.06272e+02 6.05784e+01 2.02840e-04 DD step 7697499 load imb.: force 18.2% Step Time Lambda 7697500 153950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08935e+03 1.22158e+04 4.35999e+01 5.21251e+01 -9.09130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48172e+04 -1.52327e+04 -1.25562e+05 3.13455e+04 -9.42166e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 2.23484e+01 1.88951e-04 DD step 7697999 load imb.: force 20.9% Step Time Lambda 7698000 153960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99168e+03 1.22699e+04 3.07754e+01 4.56178e+01 -9.09293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41341e+04 -1.52763e+04 -1.25002e+05 3.09031e+04 -9.40986e+04 Temperature Pressure (bar) Constr. rmsd 2.95604e+02 2.58327e+01 1.86705e-04 DD step 7698499 load imb.: force 17.0% Step Time Lambda 7698500 153970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10558e+03 1.23642e+04 4.80663e+01 9.32503e+01 -9.12898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49422e+04 -1.53160e+04 -1.25937e+05 3.19970e+04 -9.39400e+04 Temperature Pressure (bar) Constr. rmsd 3.06066e+02 3.78995e+01 1.97392e-04 DD step 7698999 load imb.: force 19.8% Step Time Lambda 7699000 153980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10371e+03 1.22547e+04 3.59507e+01 5.32977e+01 -9.07674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54451e+04 -1.53584e+04 -1.26123e+05 3.13908e+04 -9.47324e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 6.82628e+01 1.98068e-04 DD step 7699499 load imb.: force 16.8% Step Time Lambda 7699500 153990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22867e+03 1.20537e+04 4.13123e+01 6.25166e+01 -9.12884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49990e+04 -1.52739e+04 -1.26175e+05 3.10798e+04 -9.50952e+04 Temperature Pressure (bar) Constr. rmsd 2.97294e+02 1.37464e+01 1.91455e-04 DD step 7699999 load imb.: force 18.0% Step Time Lambda 7700000 154000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15650e+03 1.20137e+04 3.50110e+01 5.44573e+01 -9.08269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48639e+04 -1.53253e+04 -1.25756e+05 3.18387e+04 -9.39178e+04 Temperature Pressure (bar) Constr. rmsd 3.04552e+02 5.14526e+01 1.95698e-04 DD step 7700499 load imb.: force 19.0% Step Time Lambda 7700500 154010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02011e+03 1.22281e+04 5.46580e+01 6.65573e+01 -9.06236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46175e+04 -1.51943e+04 -1.25066e+05 3.11642e+04 -9.39018e+04 Temperature Pressure (bar) Constr. rmsd 2.98101e+02 -2.99703e+01 2.05403e-04 DD step 7700999 load imb.: force 19.8% Step Time Lambda 7701000 154020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90878e+03 1.25212e+04 4.97911e+01 6.86452e+01 -9.10278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46467e+04 -1.54411e+04 -1.25567e+05 3.15605e+04 -9.40068e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 1.02985e+01 2.01540e-04 DD step 7701499 load imb.: force 19.1% Step Time Lambda 7701500 154030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95607e+03 1.24032e+04 4.63411e+01 5.76300e+01 -9.07913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53690e+04 -1.54326e+04 -1.26130e+05 3.15380e+04 -9.45917e+04 Temperature Pressure (bar) Constr. rmsd 3.01676e+02 6.82828e+01 1.95074e-04 DD step 7701999 load imb.: force 19.4% Step Time Lambda 7702000 154040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93493e+03 1.23094e+04 4.96869e+01 6.17474e+01 -9.13120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43139e+04 -1.51717e+04 -1.25442e+05 3.12372e+04 -9.42046e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 3.23305e+00 1.96304e-04 DD step 7702499 load imb.: force 20.9% Step Time Lambda 7702500 154050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99591e+03 1.22014e+04 3.91293e+01 6.74190e+01 -9.11593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47823e+04 -1.51986e+04 -1.25836e+05 3.11080e+04 -9.47284e+04 Temperature Pressure (bar) Constr. rmsd 2.97563e+02 -8.98042e+01 1.98130e-04 DD step 7702999 load imb.: force 20.6% Step Time Lambda 7703000 154060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00096e+03 1.21253e+04 2.14721e+01 6.36380e+01 -9.09881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44656e+04 -1.51888e+04 -1.25431e+05 3.13697e+04 -9.40614e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 -7.75944e+01 2.00080e-04 DD step 7703499 load imb.: force 19.0% Step Time Lambda 7703500 154070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14738e+03 1.24934e+04 2.13211e+01 5.76530e+01 -9.03471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48502e+04 -1.54910e+04 -1.24969e+05 3.13415e+04 -9.36271e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 1.00695e+02 1.93493e-04 DD step 7703999 load imb.: force 23.9% Step Time Lambda 7704000 154080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13471e+03 1.20419e+04 4.09959e+01 7.45889e+01 -9.08512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44268e+04 -1.53061e+04 -1.25292e+05 3.19887e+04 -9.33031e+04 Temperature Pressure (bar) Constr. rmsd 3.05987e+02 -1.94401e+01 2.02086e-04 DD step 7704499 load imb.: force 21.4% Step Time Lambda 7704500 154090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90549e+03 1.22357e+04 3.71820e+01 8.17691e+01 -9.09306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42484e+04 -1.52622e+04 -1.25181e+05 3.09624e+04 -9.42187e+04 Temperature Pressure (bar) Constr. rmsd 2.96170e+02 -8.39668e+01 1.78600e-04 DD step 7704999 load imb.: force 21.0% Step Time Lambda 7705000 154100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95082e+03 1.22075e+04 3.18291e+01 7.25288e+01 -9.10240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40807e+04 -1.51456e+04 -1.24988e+05 3.12056e+04 -9.37820e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 -7.09731e+01 1.90717e-04 DD step 7705499 load imb.: force 16.7% Step Time Lambda 7705500 154110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91546e+03 1.22713e+04 2.97415e+01 8.55332e+01 -9.14665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46144e+04 -1.53231e+04 -1.26102e+05 3.15741e+04 -9.45280e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 -4.13629e+01 1.97644e-04 DD step 7705999 load imb.: force 18.0% Step Time Lambda 7706000 154120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24096e+03 1.23175e+04 4.01893e+01 5.28499e+01 -9.08052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51574e+04 -1.55666e+04 -1.25878e+05 3.12025e+04 -9.46752e+04 Temperature Pressure (bar) Constr. rmsd 2.98467e+02 1.01994e+01 1.89088e-04 DD step 7706499 load imb.: force 21.7% Step Time Lambda 7706500 154130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17140e+03 1.25108e+04 4.57360e+01 4.46805e+01 -9.05385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51984e+04 -1.54234e+04 -1.25388e+05 3.14145e+04 -9.39733e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 -2.40026e+01 1.88775e-04 DD step 7706999 load imb.: force 20.1% Step Time Lambda 7707000 154140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97333e+03 1.20089e+04 3.56871e+01 7.50090e+01 -9.12908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42700e+04 -1.50607e+04 -1.25529e+05 3.17966e+04 -9.37320e+04 Temperature Pressure (bar) Constr. rmsd 3.04150e+02 -5.60139e+01 1.89088e-04 DD step 7707499 load imb.: force 18.6% Step Time Lambda 7707500 154150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04382e+03 1.24290e+04 3.50694e+01 6.42263e+01 -9.10588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47767e+04 -1.54428e+04 -1.25706e+05 3.15059e+04 -9.42003e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -5.56825e+01 1.94422e-04 DD step 7707999 load imb.: force 20.7% Step Time Lambda 7708000 154160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09347e+03 1.23654e+04 3.21964e+01 7.40493e+01 -9.08726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56638e+04 -1.54017e+04 -1.26373e+05 3.21440e+04 -9.42289e+04 Temperature Pressure (bar) Constr. rmsd 3.07473e+02 2.96313e+00 2.05317e-04 DD step 7708499 load imb.: force 18.3% Step Time Lambda 7708500 154170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04267e+03 1.23149e+04 5.19830e+01 6.20423e+01 -9.11036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42913e+04 -1.54005e+04 -1.25324e+05 3.10630e+04 -9.42608e+04 Temperature Pressure (bar) Constr. rmsd 2.97133e+02 -8.10880e+01 1.94046e-04 DD step 7708999 load imb.: force 18.6% Step Time Lambda 7709000 154180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12238e+03 1.21885e+04 3.19125e+01 5.42270e+01 -9.05879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44866e+04 -1.51566e+04 -1.24834e+05 3.11346e+04 -9.36994e+04 Temperature Pressure (bar) Constr. rmsd 2.97817e+02 -5.51105e+01 2.06213e-04 DD step 7709499 load imb.: force 18.1% Step Time Lambda 7709500 154190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06397e+03 1.23118e+04 3.54498e+01 5.60861e+01 -9.14282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46833e+04 -1.53102e+04 -1.25954e+05 3.09270e+04 -9.50274e+04 Temperature Pressure (bar) Constr. rmsd 2.95832e+02 -3.33858e+01 1.88872e-04 DD step 7709999 load imb.: force 20.4% Step Time Lambda 7710000 154200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93874e+03 1.20928e+04 2.45273e+01 6.43810e+01 -9.08312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51223e+04 -1.50534e+04 -1.25887e+05 3.11711e+04 -9.47154e+04 Temperature Pressure (bar) Constr. rmsd 2.98167e+02 -1.55177e+01 1.86063e-04 DD step 7710499 load imb.: force 22.4% Step Time Lambda 7710500 154210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02891e+03 1.22414e+04 2.32294e+01 6.74359e+01 -9.10590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47513e+04 -1.51597e+04 -1.25609e+05 3.09218e+04 -9.46873e+04 Temperature Pressure (bar) Constr. rmsd 2.95782e+02 -9.83994e-01 1.83616e-04 DD step 7710999 load imb.: force 20.0% Step Time Lambda 7711000 154220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05826e+03 1.22139e+04 3.60544e+01 6.04159e+01 -9.11563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40881e+04 -1.52413e+04 -1.25117e+05 3.14454e+04 -9.36717e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 6.77109e-02 1.86237e-04 DD step 7711499 load imb.: force 18.1% Step Time Lambda 7711500 154230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85588e+03 1.20556e+04 2.28940e+01 6.73980e+01 -9.06899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45345e+04 -1.51164e+04 -1.25339e+05 3.13400e+04 -9.39991e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 -1.55190e+01 1.96631e-04 DD step 7711999 load imb.: force 19.5% Step Time Lambda 7712000 154240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07289e+03 1.20347e+04 2.22785e+01 4.62728e+01 -9.17508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44033e+04 -1.51160e+04 -1.26094e+05 3.14185e+04 -9.46754e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 3.34914e+01 2.14509e-04 DD step 7712499 load imb.: force 19.4% Step Time Lambda 7712500 154250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18217e+03 1.22280e+04 3.29275e+01 6.69603e+01 -9.11286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46614e+04 -1.53141e+04 -1.25594e+05 3.13799e+04 -9.42142e+04 Temperature Pressure (bar) Constr. rmsd 3.00164e+02 -7.50583e+01 2.16740e-04 DD step 7712999 load imb.: force 18.3% Step Time Lambda 7713000 154260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11747e+03 1.21723e+04 2.40384e+01 6.41237e+01 -9.08707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46748e+04 -1.53500e+04 -1.25518e+05 3.13908e+04 -9.41268e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 -5.99974e+01 2.06132e-04 DD step 7713499 load imb.: force 21.6% Step Time Lambda 7713500 154270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12818e+03 1.22684e+04 4.08179e+01 5.54507e+01 -9.08610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53568e+04 -1.53314e+04 -1.26056e+05 3.12707e+04 -9.47857e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 8.36705e+01 1.91903e-04 DD step 7713999 load imb.: force 21.1% Step Time Lambda 7714000 154280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97199e+03 1.22241e+04 2.84271e+01 6.64252e+01 -9.14968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45935e+04 -1.52164e+04 -1.26016e+05 3.17967e+04 -9.42191e+04 Temperature Pressure (bar) Constr. rmsd 3.04151e+02 -9.04718e+01 2.02431e-04 DD step 7714499 load imb.: force 20.1% Step Time Lambda 7714500 154290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08073e+03 1.19855e+04 3.42433e+01 6.78924e+01 -9.07568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41495e+04 -1.51778e+04 -1.24916e+05 3.16535e+04 -9.32624e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 -3.10765e+00 2.07417e-04 DD step 7714999 load imb.: force 19.3% Step Time Lambda 7715000 154300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15869e+03 1.21145e+04 3.63058e+01 7.42651e+01 -9.09852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47044e+04 -1.53020e+04 -1.25608e+05 3.14672e+04 -9.41405e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 -2.83352e+00 1.88566e-04 DD step 7715499 load imb.: force 16.7% Step Time Lambda 7715500 154310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15203e+03 1.21137e+04 3.35173e+01 6.29080e+01 -9.12152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50047e+04 -1.52940e+04 -1.26152e+05 3.19354e+04 -9.42164e+04 Temperature Pressure (bar) Constr. rmsd 3.05478e+02 1.87665e+00 2.00360e-04 DD step 7715999 load imb.: force 18.0% Step Time Lambda 7716000 154320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20886e+03 1.23068e+04 3.82663e+01 5.09227e+01 -9.11526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44033e+04 -1.53570e+04 -1.25308e+05 3.10515e+04 -9.42565e+04 Temperature Pressure (bar) Constr. rmsd 2.97023e+02 4.53363e+01 1.98402e-04 DD step 7716499 load imb.: force 21.3% Step Time Lambda 7716500 154330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93878e+03 1.22690e+04 4.33748e+01 5.72569e+01 -9.08447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44490e+04 -1.52551e+04 -1.25240e+05 3.09879e+04 -9.42524e+04 Temperature Pressure (bar) Constr. rmsd 2.96415e+02 -3.21424e+01 1.87269e-04 DD step 7716999 load imb.: force 20.6% Step Time Lambda 7717000 154340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99115e+03 1.21778e+04 4.18124e+01 5.78827e+01 -9.18671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44541e+04 -1.51268e+04 -1.26179e+05 3.12639e+04 -9.49155e+04 Temperature Pressure (bar) Constr. rmsd 2.99054e+02 2.55978e+01 1.95706e-04 DD step 7717499 load imb.: force 22.6% Step Time Lambda 7717500 154350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06080e+03 1.21169e+04 4.63644e+01 5.17555e+01 -9.13118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42919e+04 -1.51890e+04 -1.25517e+05 3.10776e+04 -9.44392e+04 Temperature Pressure (bar) Constr. rmsd 2.97273e+02 -1.41702e+01 1.86219e-04 DD step 7717999 load imb.: force 18.3% Step Time Lambda 7718000 154360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97589e+03 1.24139e+04 4.02501e+01 6.36299e+01 -9.16296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42498e+04 -1.53242e+04 -1.25710e+05 3.13518e+04 -9.43581e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 -3.47951e+01 2.06055e-04 DD step 7718499 load imb.: force 18.7% Step Time Lambda 7718500 154370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04065e+03 1.25520e+04 4.14173e+01 6.43588e+01 -9.09884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51999e+04 -1.53634e+04 -1.25853e+05 3.16308e+04 -9.42225e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 -6.92283e+01 1.99817e-04 DD step 7718999 load imb.: force 20.1% Step Time Lambda 7719000 154380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08621e+03 1.23546e+04 3.68113e+01 4.82506e+01 -9.12329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49668e+04 -1.51898e+04 -1.25864e+05 3.11742e+04 -9.46895e+04 Temperature Pressure (bar) Constr. rmsd 2.98196e+02 4.96111e+01 1.93917e-04 DD step 7719499 load imb.: force 19.7% Step Time Lambda 7719500 154390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14686e+03 1.23494e+04 2.36655e+01 5.72850e+01 -9.11801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51686e+04 -1.52842e+04 -1.26056e+05 3.19513e+04 -9.41043e+04 Temperature Pressure (bar) Constr. rmsd 3.05629e+02 3.71446e+01 2.01952e-04 DD step 7719999 load imb.: force 19.3% Step Time Lambda 7720000 154400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02501e+03 1.20667e+04 3.92319e+01 7.74040e+01 -9.07873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42336e+04 -1.52092e+04 -1.25022e+05 3.12570e+04 -9.37648e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 -9.68490e+01 1.85707e-04 DD step 7720499 load imb.: force 22.6% Step Time Lambda 7720500 154410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10012e+03 1.22930e+04 3.81242e+01 6.47906e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48326e+04 -1.52741e+04 -1.25644e+05 3.12236e+04 -9.44201e+04 Temperature Pressure (bar) Constr. rmsd 2.98669e+02 6.14296e+01 1.90349e-04 DD step 7720999 load imb.: force 18.8% Step Time Lambda 7721000 154420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91197e+03 1.22620e+04 4.23050e+01 6.44341e+01 -9.14271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49319e+04 -1.51414e+04 -1.26220e+05 3.12376e+04 -9.49820e+04 Temperature Pressure (bar) Constr. rmsd 2.98803e+02 8.02930e-01 1.96125e-04 DD step 7721499 load imb.: force 18.7% Step Time Lambda 7721500 154430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00872e+03 1.22812e+04 3.91014e+01 5.50534e+01 -9.06713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49566e+04 -1.53104e+04 -1.25554e+05 3.13901e+04 -9.41641e+04 Temperature Pressure (bar) Constr. rmsd 3.00261e+02 -1.23079e+01 1.96605e-04 DD step 7721999 load imb.: force 22.6% Step Time Lambda 7722000 154440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95726e+03 1.22345e+04 3.62506e+01 8.47720e+01 -9.09010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50427e+04 -1.53649e+04 -1.25996e+05 3.13845e+04 -9.46113e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 4.41122e+01 1.90182e-04 DD step 7722499 load imb.: force 17.5% Step Time Lambda 7722500 154450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16784e+03 1.22986e+04 4.67370e+01 5.46747e+01 -9.07923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45485e+04 -1.51776e+04 -1.24950e+05 3.13655e+04 -9.35850e+04 Temperature Pressure (bar) Constr. rmsd 3.00027e+02 -4.68575e+01 1.95749e-04 DD step 7722999 load imb.: force 19.2% Step Time Lambda 7723000 154460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07960e+03 1.22279e+04 4.16182e+01 4.92640e+01 -9.13489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47829e+04 -1.51794e+04 -1.25913e+05 3.18349e+04 -9.40779e+04 Temperature Pressure (bar) Constr. rmsd 3.04516e+02 7.41032e+01 2.07165e-04 DD step 7723499 load imb.: force 19.6% Step Time Lambda 7723500 154470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74699e+03 1.24194e+04 2.52469e+01 5.84912e+01 -9.12099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45996e+04 -1.51149e+04 -1.25674e+05 3.11220e+04 -9.45523e+04 Temperature Pressure (bar) Constr. rmsd 2.97697e+02 -4.99144e+01 1.87473e-04 DD step 7723999 load imb.: force 18.7% Step Time Lambda 7724000 154480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95852e+03 1.20703e+04 3.94533e+01 7.04608e+01 -9.11254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52939e+04 -1.51920e+04 -1.26472e+05 3.16601e+04 -9.48124e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 1.36622e+01 2.06505e-04 DD step 7724499 load imb.: force 19.0% Step Time Lambda 7724500 154490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15108e+03 1.21441e+04 4.54604e+01 5.88436e+01 -9.12692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43721e+04 -1.52845e+04 -1.25526e+05 3.11121e+04 -9.44142e+04 Temperature Pressure (bar) Constr. rmsd 2.97602e+02 -1.14554e+02 2.14099e-04 DD step 7724999 load imb.: force 19.3% Step Time Lambda 7725000 154500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06612e+03 1.23473e+04 3.68302e+01 5.78112e+01 -9.11855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49828e+04 -1.52816e+04 -1.25942e+05 3.11431e+04 -9.47987e+04 Temperature Pressure (bar) Constr. rmsd 2.97899e+02 -3.35839e+01 1.90299e-04 DD step 7725499 load imb.: force 19.8% Step Time Lambda 7725500 154510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15797e+03 1.22565e+04 3.76553e+01 4.00547e+01 -9.11509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45143e+04 -1.51358e+04 -1.25309e+05 3.15195e+04 -9.37893e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 1.17699e+01 1.89816e-04 DD step 7725999 load imb.: force 19.4% Step Time Lambda 7726000 154520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02451e+03 1.21425e+04 3.48410e+01 4.04222e+01 -9.13272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53249e+04 -1.53496e+04 -1.26759e+05 3.16056e+04 -9.51538e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 -4.62790e+00 2.01652e-04 DD step 7726499 load imb.: force 18.1% Step Time Lambda 7726500 154530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98659e+03 1.21815e+04 3.34518e+01 4.29941e+01 -9.10572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45307e+04 -1.51423e+04 -1.25486e+05 3.12705e+04 -9.42151e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 -1.82424e+01 1.87481e-04 DD step 7726999 load imb.: force 18.6% Step Time Lambda 7727000 154540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03775e+03 1.22003e+04 2.81319e+01 4.39171e+01 -9.11367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46967e+04 -1.51787e+04 -1.25702e+05 3.17927e+04 -9.39093e+04 Temperature Pressure (bar) Constr. rmsd 3.04112e+02 -4.28566e+01 1.96186e-04 DD step 7727499 load imb.: force 24.2% Step Time Lambda 7727500 154550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01945e+03 1.20821e+04 2.66041e+01 5.32231e+01 -9.10659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41488e+04 -1.51239e+04 -1.25157e+05 3.13809e+04 -9.37763e+04 Temperature Pressure (bar) Constr. rmsd 3.00174e+02 -3.18237e+01 1.98059e-04 DD step 7727999 load imb.: force 18.0% Step Time Lambda 7728000 154560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27673e+03 1.21008e+04 2.40916e+01 4.72905e+01 -9.13991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39973e+04 -1.51869e+04 -1.25134e+05 3.06788e+04 -9.44555e+04 Temperature Pressure (bar) Constr. rmsd 2.93458e+02 -1.08042e+02 1.99525e-04 DD step 7728499 load imb.: force 18.6% Step Time Lambda 7728500 154570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10099e+03 1.20369e+04 2.81216e+01 6.47573e+01 -9.08316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42797e+04 -1.51799e+04 -1.25060e+05 3.07224e+04 -9.43381e+04 Temperature Pressure (bar) Constr. rmsd 2.93874e+02 -5.43066e+01 1.92962e-04 DD step 7728999 load imb.: force 19.0% Step Time Lambda 7729000 154580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04926e+03 1.23633e+04 2.70602e+01 4.71007e+01 -9.14497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52963e+04 -1.52479e+04 -1.26507e+05 3.13909e+04 -9.51164e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 -9.70078e+01 2.09181e-04 DD step 7729499 load imb.: force 20.7% Step Time Lambda 7729500 154590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88915e+03 1.22504e+04 3.00713e+01 6.52910e+01 -9.13584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48197e+04 -1.51705e+04 -1.26114e+05 3.12816e+04 -9.48321e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 -2.30087e+01 2.03330e-04 DD step 7729999 load imb.: force 18.1% Step Time Lambda 7730000 154600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99189e+03 1.24677e+04 3.51060e+01 7.27523e+01 -9.14717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49091e+04 -1.53777e+04 -1.26191e+05 3.12092e+04 -9.49820e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 4.91084e+01 2.00333e-04 DD step 7730499 load imb.: force 20.0% Step Time Lambda 7730500 154610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06051e+03 1.21628e+04 1.84255e+01 4.25625e+01 -9.15877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42029e+04 -1.52199e+04 -1.25726e+05 3.17509e+04 -9.39751e+04 Temperature Pressure (bar) Constr. rmsd 3.03713e+02 -1.39394e+02 2.00768e-04 DD step 7730999 load imb.: force 21.0% Step Time Lambda 7731000 154620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02757e+03 1.23251e+04 3.07159e+01 6.47081e+01 -9.15226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53540e+04 -1.53872e+04 -1.26816e+05 3.18202e+04 -9.49954e+04 Temperature Pressure (bar) Constr. rmsd 3.04376e+02 8.22986e+00 1.95499e-04 DD step 7731499 load imb.: force 20.5% Step Time Lambda 7731500 154630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31230e+03 1.23609e+04 2.38440e+01 6.21776e+01 -9.12144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50043e+04 -1.53050e+04 -1.25765e+05 3.17936e+04 -9.39709e+04 Temperature Pressure (bar) Constr. rmsd 3.04121e+02 -3.25862e+01 2.05583e-04 DD step 7731999 load imb.: force 19.3% Step Time Lambda 7732000 154640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96104e+03 1.21944e+04 3.61402e+01 5.49575e+01 -9.14661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48602e+04 -1.52133e+04 -1.26293e+05 3.14456e+04 -9.48475e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 1.24442e+01 2.06848e-04 DD step 7732499 load imb.: force 21.2% Step Time Lambda 7732500 154650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06479e+03 1.24581e+04 3.22055e+01 4.74574e+01 -9.08561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51501e+04 -1.53170e+04 -1.25721e+05 3.11488e+04 -9.45718e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 1.37683e+01 1.88509e-04 DD step 7732999 load imb.: force 20.3% Step Time Lambda 7733000 154660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03108e+03 1.23572e+04 4.13112e+01 6.10234e+01 -9.05398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53336e+04 -1.52740e+04 -1.25657e+05 3.08924e+04 -9.47644e+04 Temperature Pressure (bar) Constr. rmsd 2.95501e+02 9.97689e+01 1.87466e-04 DD step 7733499 load imb.: force 17.1% Step Time Lambda 7733500 154670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07915e+03 1.25124e+04 7.15347e+01 5.81930e+01 -9.07571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51660e+04 -1.54872e+04 -1.25689e+05 3.11926e+04 -9.44964e+04 Temperature Pressure (bar) Constr. rmsd 2.98373e+02 7.20480e+01 1.90497e-04 DD step 7733999 load imb.: force 17.8% Step Time Lambda 7734000 154680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15578e+03 1.23668e+04 4.36496e+01 7.55530e+01 -9.07754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.53230e+04 -1.25188e+05 3.13732e+04 -9.38151e+04 Temperature Pressure (bar) Constr. rmsd 3.00100e+02 6.83765e+00 1.92697e-04 DD step 7734499 load imb.: force 21.2% Step Time Lambda 7734500 154690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33165e+03 1.23333e+04 3.26516e+01 5.05263e+01 -9.13336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45800e+04 -1.54173e+04 -1.25583e+05 3.15886e+04 -9.39942e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 1.65729e+01 2.03414e-04 DD step 7734999 load imb.: force 22.2% Step Time Lambda 7735000 154700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15140e+03 1.21550e+04 3.72044e+01 7.39224e+01 -9.06229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45121e+04 -1.51771e+04 -1.24895e+05 3.15099e+04 -9.33847e+04 Temperature Pressure (bar) Constr. rmsd 3.01407e+02 1.36183e+01 2.07579e-04 DD step 7735499 load imb.: force 22.3% Step Time Lambda 7735500 154710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87684e+03 1.23006e+04 3.61222e+01 4.46815e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51435e+04 -1.51858e+04 -1.26348e+05 3.13893e+04 -9.49583e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 -3.08637e+01 2.01433e-04 DD step 7735999 load imb.: force 19.5% Step Time Lambda 7736000 154720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97180e+03 1.23011e+04 2.44197e+01 6.61571e+01 -9.10212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52482e+04 -1.52238e+04 -1.26130e+05 3.16355e+04 -9.44944e+04 Temperature Pressure (bar) Constr. rmsd 3.02609e+02 -3.44356e+01 2.15057e-04 DD step 7736499 load imb.: force 21.3% Step Time Lambda 7736500 154730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09778e+03 1.23317e+04 4.05571e+01 5.60452e+01 -9.08433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48392e+04 -1.51951e+04 -1.25351e+05 3.17771e+04 -9.35744e+04 Temperature Pressure (bar) Constr. rmsd 3.03963e+02 -7.66226e+01 2.03803e-04 DD step 7736999 load imb.: force 19.3% Step Time Lambda 7737000 154740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34503e+03 1.23049e+04 3.85902e+01 5.80251e+01 -9.10582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47186e+04 -1.52173e+04 -1.25248e+05 3.11277e+04 -9.41199e+04 Temperature Pressure (bar) Constr. rmsd 2.97752e+02 7.58858e+01 2.00785e-04 DD step 7737499 load imb.: force 18.0% Step Time Lambda 7737500 154750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06611e+03 1.22679e+04 3.35780e+01 4.70921e+01 -9.09880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44247e+04 -1.52609e+04 -1.25259e+05 3.11545e+04 -9.41044e+04 Temperature Pressure (bar) Constr. rmsd 2.98008e+02 -8.77599e+00 1.98039e-04 DD step 7737999 load imb.: force 20.6% Step Time Lambda 7738000 154760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28205e+03 1.20542e+04 4.34859e+01 5.88627e+01 -9.07319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42568e+04 -1.51013e+04 -1.24651e+05 3.13339e+04 -9.33175e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 -8.13037e+00 1.88373e-04 DD step 7738499 load imb.: force 22.4% Step Time Lambda 7738500 154770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04464e+03 1.24402e+04 4.45220e+01 6.20250e+01 -9.10730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43674e+04 -1.52187e+04 -1.25068e+05 3.11425e+04 -9.39252e+04 Temperature Pressure (bar) Constr. rmsd 2.97893e+02 -9.89208e-01 2.00397e-04 DD step 7738999 load imb.: force 23.1% Step Time Lambda 7739000 154780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05316e+03 1.23767e+04 3.73794e+01 4.49621e+01 -9.03975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.53066e+04 -1.24924e+05 3.11944e+04 -9.37292e+04 Temperature Pressure (bar) Constr. rmsd 2.98389e+02 7.12702e+00 1.99423e-04 DD step 7739499 load imb.: force 20.0% Step Time Lambda 7739500 154790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14705e+03 1.22545e+04 3.52398e+01 4.65363e+01 -9.07438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50675e+04 -1.52843e+04 -1.25612e+05 3.12604e+04 -9.43518e+04 Temperature Pressure (bar) Constr. rmsd 2.99021e+02 3.39109e+01 1.87272e-04 DD step 7739999 load imb.: force 20.4% Step Time Lambda 7740000 154800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00611e+03 1.24510e+04 3.53900e+01 4.76750e+01 -9.10662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51173e+04 -1.53235e+04 -1.25967e+05 3.15877e+04 -9.43791e+04 Temperature Pressure (bar) Constr. rmsd 3.02152e+02 -1.19480e+01 1.95073e-04 DD step 7740499 load imb.: force 19.1% Step Time Lambda 7740500 154810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13273e+03 1.21175e+04 2.60545e+01 4.53957e+01 -9.07029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46867e+04 -1.53289e+04 -1.25397e+05 3.10709e+04 -9.43258e+04 Temperature Pressure (bar) Constr. rmsd 2.97209e+02 -1.69037e+01 1.96748e-04 DD step 7740999 load imb.: force 21.7% Step Time Lambda 7741000 154820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07569e+03 1.25074e+04 2.85835e+01 4.34728e+01 -9.07237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55929e+04 -1.54423e+04 -1.26104e+05 3.13165e+04 -9.47873e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 -3.85415e+00 1.98761e-04 DD step 7741499 load imb.: force 19.5% Step Time Lambda 7741500 154830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99035e+03 1.23971e+04 1.99933e+01 5.54262e+01 -9.14375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49595e+04 -1.52503e+04 -1.26185e+05 3.12295e+04 -9.49550e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 -4.89631e+01 1.93174e-04 DD step 7741999 load imb.: force 17.9% Step Time Lambda 7742000 154840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24680e+03 1.22833e+04 3.09871e+01 6.19251e+01 -9.09403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46780e+04 -1.53975e+04 -1.25393e+05 3.12312e+04 -9.41616e+04 Temperature Pressure (bar) Constr. rmsd 2.98742e+02 -5.74934e+01 1.93582e-04 DD step 7742499 load imb.: force 18.8% Step Time Lambda 7742500 154850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90373e+03 1.25164e+04 2.72958e+01 6.83642e+01 -9.09934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53053e+04 -1.53856e+04 -1.26169e+05 3.14240e+04 -9.47445e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 -3.90412e+01 1.94561e-04 DD step 7742999 load imb.: force 23.1% Step Time Lambda 7743000 154860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13674e+03 1.20445e+04 3.84686e+01 6.63713e+01 -9.18270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42761e+04 -1.52351e+04 -1.26052e+05 3.11000e+04 -9.49522e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 3.89769e+01 1.93833e-04 DD step 7743499 load imb.: force 18.3% Step Time Lambda 7743500 154870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09566e+03 1.22741e+04 3.29054e+01 6.61326e+01 -9.04666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50871e+04 -1.53945e+04 -1.25479e+05 3.11989e+04 -9.42806e+04 Temperature Pressure (bar) Constr. rmsd 2.98432e+02 4.52284e+01 1.89796e-04 DD step 7743999 load imb.: force 21.4% Step Time Lambda 7744000 154880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97567e+03 1.23816e+04 3.74377e+01 6.08085e+01 -9.13823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52114e+04 -1.53169e+04 -1.26455e+05 3.16731e+04 -9.47819e+04 Temperature Pressure (bar) Constr. rmsd 3.02969e+02 -1.86388e+01 2.11198e-04 DD step 7744499 load imb.: force 20.1% Step Time Lambda 7744500 154890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24684e+03 1.24743e+04 1.82502e+01 7.43137e+01 -9.07313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53565e+04 -1.53532e+04 -1.25627e+05 3.18253e+04 -9.38020e+04 Temperature Pressure (bar) Constr. rmsd 3.04424e+02 1.05889e+02 2.13145e-04 DD step 7744999 load imb.: force 19.8% Step Time Lambda 7745000 154900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94142e+03 1.22188e+04 3.60250e+01 5.75687e+01 -9.03878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49791e+04 -1.52431e+04 -1.25356e+05 3.12419e+04 -9.41144e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 6.90383e+01 2.05390e-04 DD step 7745499 load imb.: force 21.5% Step Time Lambda 7745500 154910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14462e+03 1.21255e+04 2.11501e+01 7.18640e+01 -9.11645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42537e+04 -1.52390e+04 -1.25294e+05 3.16131e+04 -9.36809e+04 Temperature Pressure (bar) Constr. rmsd 3.02395e+02 5.47992e+00 2.03014e-04 DD step 7745999 load imb.: force 18.7% Step Time Lambda 7746000 154920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10972e+03 1.22385e+04 3.44861e+01 6.03597e+01 -9.09550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46546e+04 -1.51609e+04 -1.25327e+05 3.14353e+04 -9.38921e+04 Temperature Pressure (bar) Constr. rmsd 3.00694e+02 1.52960e+01 1.91728e-04 DD step 7746499 load imb.: force 22.1% Step Time Lambda 7746500 154930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97289e+03 1.26194e+04 2.65463e+01 6.42802e+01 -9.13393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55043e+04 -1.53467e+04 -1.26507e+05 3.15883e+04 -9.49189e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 -9.17768e+01 2.06598e-04 DD step 7746999 load imb.: force 20.4% Step Time Lambda 7747000 154940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24192e+03 1.23284e+04 5.17544e+01 5.15967e+01 -9.11836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44446e+04 -1.53488e+04 -1.25303e+05 3.12063e+04 -9.40971e+04 Temperature Pressure (bar) Constr. rmsd 2.98503e+02 -1.02036e+02 1.95187e-04 DD step 7747499 load imb.: force 21.1% Step Time Lambda 7747500 154950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10946e+03 1.23225e+04 3.83343e+01 6.90586e+01 -9.14188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50473e+04 -1.52566e+04 -1.26183e+05 3.15774e+04 -9.46059e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 6.26738e+01 2.16805e-04 DD step 7747999 load imb.: force 21.8% Step Time Lambda 7748000 154960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02431e+03 1.22771e+04 5.58649e+01 6.41616e+01 -9.06141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49522e+04 -1.52826e+04 -1.25427e+05 3.13565e+04 -9.40709e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 7.05761e+01 1.99390e-04 DD step 7748499 load imb.: force 20.9% Step Time Lambda 7748500 154970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22062e+03 1.24053e+04 4.84865e+01 7.98825e+01 -9.04778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52048e+04 -1.53436e+04 -1.25272e+05 3.10030e+04 -9.42689e+04 Temperature Pressure (bar) Constr. rmsd 2.96559e+02 -2.52494e+01 1.84570e-04 DD step 7748999 load imb.: force 20.4% Step Time Lambda 7749000 154980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10498e+03 1.20935e+04 4.13457e+01 4.53730e+01 -9.06552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42509e+04 -1.51922e+04 -1.24813e+05 3.15571e+04 -9.32560e+04 Temperature Pressure (bar) Constr. rmsd 3.01859e+02 -4.20471e+01 1.92753e-04 DD step 7749499 load imb.: force 18.3% Step Time Lambda 7749500 154990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09150e+03 1.22854e+04 3.66271e+01 1.00810e+02 -9.13912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48415e+04 -1.52856e+04 -1.26004e+05 3.12264e+04 -9.47776e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 3.64327e+01 1.93758e-04 DD step 7749999 load imb.: force 18.1% Step Time Lambda 7750000 155000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17446e+03 1.22340e+04 2.72779e+01 7.85246e+01 -9.11580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47567e+04 -1.52800e+04 -1.25680e+05 3.17182e+04 -9.39623e+04 Temperature Pressure (bar) Constr. rmsd 3.03400e+02 -8.97363e+00 1.99169e-04 DD step 7750499 load imb.: force 22.2% Step Time Lambda 7750500 155010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01302e+03 1.21900e+04 2.54863e+01 5.58329e+01 -9.18212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43257e+04 -1.52887e+04 -1.26151e+05 3.13954e+04 -9.47558e+04 Temperature Pressure (bar) Constr. rmsd 3.00312e+02 -1.11911e+01 2.06005e-04 DD step 7750999 load imb.: force 24.0% Step Time Lambda 7751000 155020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20374e+03 1.22182e+04 3.11105e+01 7.09045e+01 -9.15268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42472e+04 -1.52213e+04 -1.25471e+05 3.13281e+04 -9.41431e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 -1.16748e+02 2.07304e-04 DD step 7751499 load imb.: force 20.6% Step Time Lambda 7751500 155030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15605e+03 1.23275e+04 4.64782e+01 9.43729e+01 -9.12391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42932e+04 -1.51547e+04 -1.25063e+05 3.09807e+04 -9.40819e+04 Temperature Pressure (bar) Constr. rmsd 2.96346e+02 1.50857e+01 1.94698e-04 DD step 7751999 load imb.: force 21.4% Step Time Lambda 7752000 155040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84665e+03 1.22035e+04 3.13462e+01 8.33133e+01 -9.13025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53342e+04 -1.52646e+04 -1.26737e+05 3.14155e+04 -9.53211e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 3.07513e+01 1.99301e-04 DD step 7752499 load imb.: force 19.9% Step Time Lambda 7752500 155050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11627e+03 1.22582e+04 3.89125e+01 7.33430e+01 -9.10009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52187e+04 -1.53049e+04 -1.26038e+05 3.15095e+04 -9.45283e+04 Temperature Pressure (bar) Constr. rmsd 3.01403e+02 2.12941e+01 1.95099e-04 DD step 7752999 load imb.: force 18.7% Step Time Lambda 7753000 155060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23173e+03 1.22450e+04 4.23781e+01 6.69452e+01 -9.13134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47344e+04 -1.52659e+04 -1.25728e+05 3.11692e+04 -9.45585e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 -1.50270e+01 1.97286e-04 DD step 7753499 load imb.: force 20.9% Step Time Lambda 7753500 155070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93956e+03 1.22739e+04 3.00611e+01 6.34561e+01 -9.12264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44737e+04 -1.51198e+04 -1.25513e+05 3.12832e+04 -9.42297e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 8.72483e+00 1.98358e-04 DD step 7753999 load imb.: force 20.8% Step Time Lambda 7754000 155080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76559e+03 1.20551e+04 3.31007e+01 6.33910e+01 -9.10735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42930e+04 -1.49771e+04 -1.25426e+05 3.17663e+04 -9.36602e+04 Temperature Pressure (bar) Constr. rmsd 3.03860e+02 2.22668e+01 2.01084e-04 DD step 7754499 load imb.: force 23.6% Step Time Lambda 7754500 155090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00934e+03 1.22912e+04 3.27630e+01 7.94151e+01 -9.10875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54404e+04 -1.53149e+04 -1.26430e+05 3.15406e+04 -9.48895e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 8.16631e+01 1.96269e-04 DD step 7754999 load imb.: force 18.3% Step Time Lambda 7755000 155100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21455e+03 1.24878e+04 5.02448e+01 5.48805e+01 -9.12668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52989e+04 -1.54323e+04 -1.26190e+05 3.13831e+04 -9.48074e+04 Temperature Pressure (bar) Constr. rmsd 3.00194e+02 -3.88227e+01 1.97188e-04 DD step 7755499 load imb.: force 23.0% Step Time Lambda 7755500 155110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82909e+03 1.19124e+04 6.05167e+01 7.77811e+01 -9.16979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42870e+04 -1.51610e+04 -1.26266e+05 3.13200e+04 -9.49462e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 -9.52077e+01 2.09409e-04 DD step 7755999 load imb.: force 20.4% Step Time Lambda 7756000 155120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04119e+03 1.23481e+04 3.04902e+01 6.98203e+01 -9.13511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46197e+04 -1.52242e+04 -1.25705e+05 3.18153e+04 -9.38900e+04 Temperature Pressure (bar) Constr. rmsd 3.04329e+02 -5.81817e+01 1.94757e-04 DD step 7756499 load imb.: force 21.7% Step Time Lambda 7756500 155130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83912e+03 1.24189e+04 2.45243e+01 5.06453e+01 -9.06178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56061e+04 -1.52994e+04 -1.26190e+05 3.12840e+04 -9.49060e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 1.16844e+02 2.06467e-04 DD step 7756999 load imb.: force 20.8% Step Time Lambda 7757000 155140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13837e+03 1.22715e+04 2.81705e+01 4.90237e+01 -9.06045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55446e+04 -1.53748e+04 -1.26037e+05 3.11889e+04 -9.48479e+04 Temperature Pressure (bar) Constr. rmsd 2.98337e+02 5.64894e+01 1.99315e-04 DD step 7757499 load imb.: force 18.2% Step Time Lambda 7757500 155150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19429e+03 1.22734e+04 4.15570e+01 4.70939e+01 -9.12082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50240e+04 -1.53918e+04 -1.26068e+05 3.12897e+04 -9.47780e+04 Temperature Pressure (bar) Constr. rmsd 2.99301e+02 -8.42348e+01 1.84116e-04 DD step 7757999 load imb.: force 18.7% Step Time Lambda 7758000 155160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13333e+03 1.23129e+04 3.32524e+01 4.09462e+01 -9.10070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47292e+04 -1.52537e+04 -1.25469e+05 3.17136e+04 -9.37558e+04 Temperature Pressure (bar) Constr. rmsd 3.03356e+02 2.72685e+01 2.01331e-04 DD step 7758499 load imb.: force 19.8% Step Time Lambda 7758500 155170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10619e+03 1.21703e+04 3.17614e+01 7.29766e+01 -9.15509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42253e+04 -1.52649e+04 -1.25660e+05 3.16287e+04 -9.40312e+04 Temperature Pressure (bar) Constr. rmsd 3.02544e+02 1.53109e-01 1.91711e-04 DD step 7758999 load imb.: force 18.4% Step Time Lambda 7759000 155180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27826e+03 1.21024e+04 1.53396e+01 5.24903e+01 -9.13476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38594e+04 -1.52190e+04 -1.24978e+05 3.18113e+04 -9.31663e+04 Temperature Pressure (bar) Constr. rmsd 3.04290e+02 -4.51198e+01 1.94951e-04 DD step 7759499 load imb.: force 19.5% Step Time Lambda 7759500 155190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97299e+03 1.19569e+04 2.98722e+01 7.29470e+01 -9.14372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38090e+04 -1.52119e+04 -1.25425e+05 3.15506e+04 -9.38749e+04 Temperature Pressure (bar) Constr. rmsd 3.01796e+02 -5.91093e+01 1.99341e-04 DD step 7759999 load imb.: force 22.7% Step Time Lambda 7760000 155200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08528e+03 1.22550e+04 2.68908e+01 6.01248e+01 -9.14897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48286e+04 -1.50683e+04 -1.25959e+05 3.12780e+04 -9.46813e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 1.17723e+02 1.97435e-04 DD step 7760499 load imb.: force 20.5% Step Time Lambda 7760500 155210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03320e+03 1.21161e+04 4.58772e+01 4.96501e+01 -9.13247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46474e+04 -1.51236e+04 -1.25851e+05 3.13873e+04 -9.44637e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 3.90214e+01 1.90408e-04 DD step 7760999 load imb.: force 20.2% Step Time Lambda 7761000 155220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88156e+03 1.23036e+04 2.22815e+01 4.22453e+01 -9.09295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49221e+04 -1.50861e+04 -1.25688e+05 3.12929e+04 -9.43952e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 -8.13567e+01 1.88110e-04 DD step 7761499 load imb.: force 19.4% Step Time Lambda 7761500 155230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10802e+03 1.22251e+04 3.25732e+01 5.07904e+01 -9.08879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46391e+04 -1.53095e+04 -1.25420e+05 3.18945e+04 -9.35255e+04 Temperature Pressure (bar) Constr. rmsd 3.05087e+02 4.95662e+01 1.89863e-04 DD step 7761999 load imb.: force 21.4% Step Time Lambda 7762000 155240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10415e+03 1.22583e+04 4.19277e+01 5.42278e+01 -9.06405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47489e+04 -1.53090e+04 -1.25240e+05 3.11977e+04 -9.40422e+04 Temperature Pressure (bar) Constr. rmsd 2.98421e+02 3.40791e+01 1.94743e-04 DD step 7762499 load imb.: force 17.2% Step Time Lambda 7762500 155250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27075e+03 1.22968e+04 3.09423e+01 6.49773e+01 -9.15077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51211e+04 -1.54025e+04 -1.26368e+05 3.13718e+04 -9.49961e+04 Temperature Pressure (bar) Constr. rmsd 3.00086e+02 2.90754e+01 2.02658e-04 DD step 7762999 load imb.: force 20.4% Step Time Lambda 7763000 155260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22475e+03 1.22963e+04 5.30305e+01 5.06297e+01 -9.12821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51319e+04 -1.53950e+04 -1.26184e+05 3.14539e+04 -9.47302e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 2.62897e+01 2.03630e-04 DD step 7763499 load imb.: force 19.9% Step Time Lambda 7763500 155270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13777e+03 1.23652e+04 3.92184e+01 5.11355e+01 -9.10655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54557e+04 -1.53426e+04 -1.26270e+05 3.08939e+04 -9.53764e+04 Temperature Pressure (bar) Constr. rmsd 2.95516e+02 1.18678e+01 1.89972e-04 DD step 7763999 load imb.: force 20.1% Step Time Lambda 7764000 155280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00374e+03 1.20986e+04 2.36369e+01 6.87146e+01 -9.12150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47430e+04 -1.51293e+04 -1.25893e+05 3.08786e+04 -9.50140e+04 Temperature Pressure (bar) Constr. rmsd 2.95369e+02 -5.69589e+01 1.83483e-04 DD step 7764499 load imb.: force 19.5% Step Time Lambda 7764500 155290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31396e+03 1.18501e+04 3.11281e+01 7.74189e+01 -9.19406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33999e+04 -1.53232e+04 -1.25391e+05 3.13422e+04 -9.40489e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 3.59203e+01 1.87393e-04 DD step 7764999 load imb.: force 22.4% Step Time Lambda 7765000 155300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14025e+03 1.24081e+04 2.74990e+01 4.63980e+01 -9.15463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48460e+04 -1.53264e+04 -1.26096e+05 3.13765e+04 -9.47200e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 -6.24270e+01 1.87764e-04 DD step 7765499 load imb.: force 19.9% Step Time Lambda 7765500 155310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15460e+03 1.24441e+04 3.49161e+01 6.34706e+01 -9.09528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50933e+04 -1.54379e+04 -1.25787e+05 3.09506e+04 -9.48365e+04 Temperature Pressure (bar) Constr. rmsd 2.96057e+02 1.91243e+01 1.97634e-04 DD step 7765999 load imb.: force 19.8% Step Time Lambda 7766000 155320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05712e+03 1.24218e+04 3.90224e+01 3.92513e+01 -9.13370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57234e+04 -1.53761e+04 -1.26879e+05 3.08791e+04 -9.60001e+04 Temperature Pressure (bar) Constr. rmsd 2.95373e+02 4.00333e+01 1.88069e-04 DD step 7766499 load imb.: force 19.9% Step Time Lambda 7766500 155330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16394e+03 1.20990e+04 5.08478e+01 4.52004e+01 -9.09082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46581e+04 -1.51732e+04 -1.25380e+05 3.16186e+04 -9.37619e+04 Temperature Pressure (bar) Constr. rmsd 3.02447e+02 -5.39695e+01 1.92709e-04 DD step 7766999 load imb.: force 19.8% Step Time Lambda 7767000 155340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05432e+03 1.23536e+04 1.24778e+01 5.63680e+01 -9.18082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50048e+04 -1.52776e+04 -1.26614e+05 3.14974e+04 -9.51164e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 5.66568e+01 2.00154e-04 DD step 7767499 load imb.: force 19.4% Step Time Lambda 7767500 155350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02189e+03 1.20439e+04 3.14542e+01 6.25671e+01 -9.07770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44961e+04 -1.52051e+04 -1.25318e+05 3.17196e+04 -9.35988e+04 Temperature Pressure (bar) Constr. rmsd 3.03414e+02 7.87368e+01 1.95532e-04 DD step 7767999 load imb.: force 22.1% Step Time Lambda 7768000 155360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99504e+03 1.23269e+04 2.44443e+01 7.62602e+01 -9.06783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49566e+04 -1.53717e+04 -1.25584e+05 3.13860e+04 -9.41980e+04 Temperature Pressure (bar) Constr. rmsd 3.00222e+02 4.13594e+01 1.97568e-04 DD step 7768499 load imb.: force 17.3% Step Time Lambda 7768500 155370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00897e+03 1.22009e+04 3.62586e+01 6.16303e+01 -9.11008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40756e+04 -1.51587e+04 -1.25027e+05 3.17420e+04 -9.32853e+04 Temperature Pressure (bar) Constr. rmsd 3.03627e+02 1.13144e+00 1.96173e-04 DD step 7768999 load imb.: force 22.0% Step Time Lambda 7769000 155380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98479e+03 1.23886e+04 2.77768e+01 5.73193e+01 -9.09271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52229e+04 -1.52621e+04 -1.25954e+05 3.17276e+04 -9.42261e+04 Temperature Pressure (bar) Constr. rmsd 3.03490e+02 8.96182e+00 1.98345e-04 DD step 7769499 load imb.: force 18.4% Step Time Lambda 7769500 155390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13957e+03 1.23557e+04 3.08316e+01 4.38000e+01 -9.14068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48076e+04 -1.53432e+04 -1.25988e+05 3.12501e+04 -9.47375e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 -3.35269e+01 1.95113e-04 DD step 7769999 load imb.: force 20.6% Step Time Lambda 7770000 155400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95109e+03 1.21670e+04 3.48268e+01 5.05555e+01 -9.10400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43649e+04 -1.53073e+04 -1.25509e+05 3.16138e+04 -9.38950e+04 Temperature Pressure (bar) Constr. rmsd 3.02401e+02 -3.09324e+01 1.94013e-04 DD step 7770499 load imb.: force 18.0% Step Time Lambda 7770500 155410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08855e+03 1.24734e+04 4.77967e+01 6.44392e+01 -9.09622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52704e+04 -1.54925e+04 -1.26051e+05 3.13911e+04 -9.46598e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 3.03027e+01 2.00754e-04 DD step 7770999 load imb.: force 23.9% Step Time Lambda 7771000 155420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05759e+03 1.23167e+04 3.22306e+01 5.68949e+01 -9.13523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49459e+04 -1.53095e+04 -1.26144e+05 3.15265e+04 -9.46177e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 2.56397e+01 1.93844e-04 DD step 7771499 load imb.: force 20.6% Step Time Lambda 7771500 155430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97307e+03 1.21540e+04 3.59372e+01 6.49741e+01 -9.16976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42343e+04 -1.51430e+04 -1.25847e+05 3.13724e+04 -9.44745e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 -3.03543e+00 2.03332e-04 DD step 7771999 load imb.: force 20.3% Step Time Lambda 7772000 155440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01527e+03 1.22777e+04 3.09616e+01 4.94523e+01 -9.13417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39248e+04 -1.50404e+04 -1.24933e+05 3.14355e+04 -9.34979e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 4.41298e+01 1.98016e-04 DD step 7772499 load imb.: force 21.4% Step Time Lambda 7772500 155450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17685e+03 1.22927e+04 3.26846e+01 6.53385e+01 -9.14148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49466e+04 -1.52592e+04 -1.26053e+05 3.13162e+04 -9.47368e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 8.63303e+00 2.05665e-04 DD step 7772999 load imb.: force 17.0% Step Time Lambda 7773000 155460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08005e+03 1.23067e+04 2.21916e+01 6.94871e+01 -9.11404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43324e+04 -1.52969e+04 -1.25291e+05 3.14920e+04 -9.37992e+04 Temperature Pressure (bar) Constr. rmsd 3.01236e+02 1.10688e+01 2.02024e-04 DD step 7773499 load imb.: force 20.1% Step Time Lambda 7773500 155470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96938e+03 1.20977e+04 5.02627e+01 8.30721e+01 -9.05013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42456e+04 -1.50553e+04 -1.24602e+05 3.10601e+04 -9.35416e+04 Temperature Pressure (bar) Constr. rmsd 2.97105e+02 -1.82250e+01 1.82901e-04 DD step 7773999 load imb.: force 20.1% Step Time Lambda 7774000 155480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90646e+03 1.23976e+04 2.66405e+01 6.09459e+01 -9.13459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44723e+04 -1.51005e+04 -1.25527e+05 3.14395e+04 -9.40875e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 3.68301e+00 1.92841e-04 DD step 7774499 load imb.: force 19.2% Step Time Lambda 7774500 155490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95198e+03 1.22187e+04 2.59197e+01 9.62627e+01 -9.05490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51471e+04 -1.51941e+04 -1.25597e+05 3.18276e+04 -9.37697e+04 Temperature Pressure (bar) Constr. rmsd 3.04447e+02 8.21790e+01 1.93197e-04 DD step 7774999 load imb.: force 22.3% Step Time Lambda 7775000 155500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96633e+03 1.24205e+04 2.39182e+01 5.90780e+01 -9.12900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51397e+04 -1.53336e+04 -1.26293e+05 3.13937e+04 -9.48997e+04 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 3.92610e+01 2.02553e-04 DD step 7775499 load imb.: force 21.3% Step Time Lambda 7775500 155510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87429e+03 1.23594e+04 1.90890e+01 4.85888e+01 -9.08893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49624e+04 -1.52789e+04 -1.25829e+05 3.14684e+04 -9.43609e+04 Temperature Pressure (bar) Constr. rmsd 3.01011e+02 3.33524e+01 1.97752e-04 DD step 7775999 load imb.: force 17.9% Step Time Lambda 7776000 155520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87164e+03 1.22957e+04 4.02633e+01 4.89009e+01 -9.06577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56732e+04 -1.52246e+04 -1.26299e+05 3.15936e+04 -9.47054e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 4.46637e+01 1.92925e-04 DD step 7776499 load imb.: force 19.9% Step Time Lambda 7776500 155530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24395e+03 1.22356e+04 3.79484e+01 5.97817e+01 -9.10579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50119e+04 -1.52843e+04 -1.25777e+05 3.14647e+04 -9.43121e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 1.20334e+02 1.96754e-04 DD step 7776999 load imb.: force 19.2% Step Time Lambda 7777000 155540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16673e+03 1.22949e+04 3.01750e+01 6.29475e+01 -9.12566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54452e+04 -1.54114e+04 -1.26558e+05 3.10543e+04 -9.55041e+04 Temperature Pressure (bar) Constr. rmsd 2.97049e+02 7.97006e+01 1.86491e-04 DD step 7777499 load imb.: force 17.8% Step Time Lambda 7777500 155550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87016e+03 1.24507e+04 4.90978e+01 5.35870e+01 -9.08960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48828e+04 -1.51314e+04 -1.25487e+05 3.06882e+04 -9.47985e+04 Temperature Pressure (bar) Constr. rmsd 2.93548e+02 4.92667e+01 1.92739e-04 DD step 7777999 load imb.: force 21.4% Step Time Lambda 7778000 155560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99883e+03 1.22809e+04 1.79458e+01 6.34074e+01 -9.11837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44554e+04 -1.51798e+04 -1.25458e+05 3.15022e+04 -9.39557e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 -2.75881e+01 2.04177e-04 DD step 7778499 load imb.: force 17.6% Step Time Lambda 7778500 155570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95152e+03 1.21085e+04 3.20002e+01 5.79944e+01 -9.16484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46322e+04 -1.51343e+04 -1.26265e+05 3.11395e+04 -9.51253e+04 Temperature Pressure (bar) Constr. rmsd 2.97864e+02 -1.95988e+01 2.00469e-04 DD step 7778999 load imb.: force 19.8% Step Time Lambda 7779000 155580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05539e+03 1.22376e+04 2.47060e+01 6.07291e+01 -9.12484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44864e+04 -1.52990e+04 -1.25655e+05 3.17252e+04 -9.39301e+04 Temperature Pressure (bar) Constr. rmsd 3.03467e+02 -6.59473e+00 1.98828e-04 DD step 7779499 load imb.: force 18.4% Step Time Lambda 7779500 155590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24432e+03 1.20276e+04 6.06664e+01 7.11638e+01 -9.14488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47402e+04 -1.52074e+04 -1.25993e+05 3.13399e+04 -9.46527e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 2.64171e+01 1.94342e-04 DD step 7779999 load imb.: force 21.9% Step Time Lambda 7780000 155600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16784e+03 1.20485e+04 2.49076e+01 5.77980e+01 -9.13242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44478e+04 -1.51380e+04 -1.25611e+05 3.13190e+04 -9.42921e+04 Temperature Pressure (bar) Constr. rmsd 2.99582e+02 -6.02645e+01 1.87328e-04 DD step 7780499 load imb.: force 19.3% Step Time Lambda 7780500 155610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04610e+03 1.22092e+04 3.62207e+01 7.13037e+01 -9.15158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50255e+04 -1.52560e+04 -1.26435e+05 3.15905e+04 -9.48440e+04 Temperature Pressure (bar) Constr. rmsd 3.02179e+02 2.71316e+01 1.91822e-04 DD step 7780999 load imb.: force 19.4% Step Time Lambda 7781000 155620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14572e+03 1.22625e+04 2.73346e+01 7.26932e+01 -9.09858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56967e+04 -1.53138e+04 -1.26488e+05 3.16917e+04 -9.47964e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 -1.21490e+01 2.01336e-04 DD step 7781499 load imb.: force 20.3% Step Time Lambda 7781500 155630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93294e+03 1.23851e+04 3.29291e+01 4.13299e+01 -9.13568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47465e+04 -1.52739e+04 -1.25985e+05 3.12668e+04 -9.47181e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 3.67106e+01 1.94976e-04 DD step 7781999 load imb.: force 20.1% Step Time Lambda 7782000 155640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83295e+03 1.22691e+04 2.51681e+01 4.89204e+01 -9.11225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48374e+04 -1.51061e+04 -1.25890e+05 3.13069e+04 -9.45830e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 -4.47135e+01 1.93417e-04 DD step 7782499 load imb.: force 18.3% Step Time Lambda 7782500 155650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00010e+03 1.22456e+04 2.53488e+01 5.98002e+01 -9.16494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43453e+04 -1.53819e+04 -1.26046e+05 3.08922e+04 -9.51536e+04 Temperature Pressure (bar) Constr. rmsd 2.95498e+02 -2.12683e+01 1.93524e-04 DD step 7782999 load imb.: force 19.9% Step Time Lambda 7783000 155660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03345e+03 1.22813e+04 3.17578e+01 8.23410e+01 -9.12600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48645e+04 -1.51020e+04 -1.25798e+05 3.15934e+04 -9.42042e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 1.65009e+02 1.92360e-04 DD step 7783499 load imb.: force 17.5% Step Time Lambda 7783500 155670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93967e+03 1.22260e+04 3.71564e+01 8.09396e+01 -9.08574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45067e+04 -1.51636e+04 -1.25244e+05 3.13301e+04 -9.39139e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 2.54683e+01 1.83752e-04 DD step 7783999 load imb.: force 18.7% Step Time Lambda 7784000 155680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96756e+03 1.20002e+04 2.71625e+01 6.51502e+01 -9.10186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41949e+04 -1.50720e+04 -1.25225e+05 3.11087e+04 -9.41167e+04 Temperature Pressure (bar) Constr. rmsd 2.97570e+02 -1.94361e+01 1.91656e-04 DD step 7784499 load imb.: force 18.2% Step Time Lambda 7784500 155690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02284e+03 1.21657e+04 2.00718e+01 5.86710e+01 -9.15218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45949e+04 -1.52596e+04 -1.26109e+05 3.18782e+04 -9.42306e+04 Temperature Pressure (bar) Constr. rmsd 3.04931e+02 -2.14337e+01 2.07465e-04 DD step 7784999 load imb.: force 19.0% Step Time Lambda 7785000 155700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34343e+03 1.22384e+04 2.26274e+01 5.64470e+01 -9.10703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51757e+04 -1.54960e+04 -1.26081e+05 3.09287e+04 -9.51524e+04 Temperature Pressure (bar) Constr. rmsd 2.95848e+02 1.14518e+01 2.05497e-04 DD step 7785499 load imb.: force 18.1% Step Time Lambda 7785500 155710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09701e+03 1.23300e+04 2.99942e+01 5.71755e+01 -9.11438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49249e+04 -1.53469e+04 -1.25901e+05 3.08249e+04 -9.50766e+04 Temperature Pressure (bar) Constr. rmsd 2.94855e+02 -2.34731e+01 1.94002e-04 DD step 7785999 load imb.: force 19.5% Step Time Lambda 7786000 155720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14263e+03 1.21752e+04 1.90042e+01 6.30981e+01 -9.09970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44551e+04 -1.50690e+04 -1.25121e+05 3.15946e+04 -9.35266e+04 Temperature Pressure (bar) Constr. rmsd 3.02218e+02 -1.50235e+01 2.06305e-04 DD step 7786499 load imb.: force 20.1% Step Time Lambda 7786500 155730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16223e+03 1.22059e+04 2.32899e+01 5.12136e+01 -9.15016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41937e+04 -1.52281e+04 -1.25481e+05 3.07689e+04 -9.47118e+04 Temperature Pressure (bar) Constr. rmsd 2.94320e+02 -4.11024e+01 1.91095e-04 DD step 7786999 load imb.: force 18.7% Step Time Lambda 7787000 155740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10487e+03 1.25239e+04 3.27908e+01 6.16444e+01 -9.08448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52467e+04 -1.54105e+04 -1.25779e+05 3.15217e+04 -9.42569e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 7.14204e+01 2.02196e-04 DD step 7787499 load imb.: force 18.7% Step Time Lambda 7787500 155750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97893e+03 1.23006e+04 5.37029e+01 5.25072e+01 -9.11816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51340e+04 -1.52073e+04 -1.26137e+05 3.11995e+04 -9.49377e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 -3.26658e+00 1.95676e-04 DD step 7787999 load imb.: force 18.2% Step Time Lambda 7788000 155760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31127e+03 1.22444e+04 4.75274e+01 6.05978e+01 -9.07520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54251e+04 -1.53936e+04 -1.25907e+05 3.11844e+04 -9.47225e+04 Temperature Pressure (bar) Constr. rmsd 2.98294e+02 8.99083e+01 1.98811e-04 DD step 7788499 load imb.: force 19.6% Step Time Lambda 7788500 155770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02433e+03 1.22613e+04 2.55662e+01 8.10408e+01 -9.08456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48658e+04 -1.52418e+04 -1.25561e+05 3.12687e+04 -9.42922e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 -4.90059e+01 1.91735e-04 DD step 7788999 load imb.: force 20.7% Step Time Lambda 7789000 155780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21908e+03 1.20417e+04 2.75939e+01 5.22774e+01 -9.06200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47816e+04 -1.54191e+04 -1.25480e+05 3.16264e+04 -9.38536e+04 Temperature Pressure (bar) Constr. rmsd 3.02522e+02 -5.54507e+01 1.98796e-04 DD step 7789499 load imb.: force 20.0% Step Time Lambda 7789500 155790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90371e+03 1.21766e+04 3.82993e+01 4.93091e+01 -9.14112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45290e+04 -1.52482e+04 -1.26020e+05 3.19431e+04 -9.40774e+04 Temperature Pressure (bar) Constr. rmsd 3.05551e+02 -2.12022e+01 1.98027e-04 DD step 7789999 load imb.: force 24.1% Step Time Lambda 7790000 155800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11953e+03 1.22456e+04 3.83597e+01 7.82884e+01 -9.10487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45268e+04 -1.52769e+04 -1.25371e+05 3.16117e+04 -9.37589e+04 Temperature Pressure (bar) Constr. rmsd 3.02381e+02 -4.58814e+01 1.88695e-04 DD step 7790499 load imb.: force 19.0% Step Time Lambda 7790500 155810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11225e+03 1.25067e+04 5.25981e+01 7.68499e+01 -9.15774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52531e+04 -1.53578e+04 -1.26440e+05 3.09933e+04 -9.54466e+04 Temperature Pressure (bar) Constr. rmsd 2.96466e+02 -1.31744e+01 2.01524e-04 DD step 7790999 load imb.: force 19.2% Step Time Lambda 7791000 155820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28462e+03 1.22212e+04 2.89080e+01 7.20768e+01 -9.13854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46126e+04 -1.51859e+04 -1.25577e+05 3.13765e+04 -9.42006e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 -2.73702e+01 1.96884e-04 DD step 7791499 load imb.: force 17.1% Step Time Lambda 7791500 155830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96260e+03 1.22604e+04 4.20799e+01 6.05761e+01 -9.12609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46624e+04 -1.52248e+04 -1.25822e+05 3.16437e+04 -9.41788e+04 Temperature Pressure (bar) Constr. rmsd 3.02688e+02 -4.07093e+01 1.98451e-04 DD step 7791999 load imb.: force 18.4% Step Time Lambda 7792000 155840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17827e+03 1.22427e+04 3.04513e+01 5.90788e+01 -9.15537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50573e+04 -1.54027e+04 -1.26503e+05 3.15373e+04 -9.49660e+04 Temperature Pressure (bar) Constr. rmsd 3.01669e+02 -4.05168e+01 2.16117e-04 DD step 7792499 load imb.: force 20.4% Step Time Lambda 7792500 155850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17003e+03 1.22717e+04 3.98149e+01 4.93948e+01 -9.08374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47722e+04 -1.52454e+04 -1.25324e+05 3.13994e+04 -9.39247e+04 Temperature Pressure (bar) Constr. rmsd 3.00350e+02 1.04641e+01 1.92133e-04 DD step 7792999 load imb.: force 21.1% Step Time Lambda 7793000 155860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10341e+03 1.23443e+04 4.79882e+01 4.99549e+01 -9.13660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54073e+04 -1.52678e+04 -1.26495e+05 3.13323e+04 -9.51631e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 1.83763e+01 1.91091e-04 DD step 7793499 load imb.: force 19.8% Step Time Lambda 7793500 155870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00269e+03 1.22822e+04 2.41954e+01 5.18923e+01 -9.14498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43668e+04 -1.52308e+04 -1.25686e+05 3.12499e+04 -9.44365e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 -6.43797e+01 1.88526e-04 DD step 7793999 load imb.: force 21.8% Step Time Lambda 7794000 155880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05507e+03 1.23174e+04 4.14581e+01 5.67502e+01 -9.09575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51759e+04 -1.53832e+04 -1.26046e+05 3.11037e+04 -9.49422e+04 Temperature Pressure (bar) Constr. rmsd 2.97522e+02 -1.51839e+01 1.91678e-04 DD step 7794499 load imb.: force 21.5% Step Time Lambda 7794500 155890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09760e+03 1.20753e+04 3.22780e+01 6.79061e+01 -9.04398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53380e+04 -1.52211e+04 -1.25726e+05 3.10010e+04 -9.47248e+04 Temperature Pressure (bar) Constr. rmsd 2.96540e+02 4.69512e+01 1.97514e-04 DD step 7794999 load imb.: force 24.4% Step Time Lambda 7795000 155900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97024e+03 1.22989e+04 3.87256e+01 7.28880e+01 -9.11235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54759e+04 -1.52439e+04 -1.26462e+05 3.16554e+04 -9.48070e+04 Temperature Pressure (bar) Constr. rmsd 3.02800e+02 2.09567e+01 2.01348e-04 DD step 7795499 load imb.: force 20.3% Step Time Lambda 7795500 155910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09869e+03 1.20461e+04 2.52149e+01 5.92734e+01 -9.07607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47921e+04 -1.51791e+04 -1.25503e+05 3.14918e+04 -9.40107e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 9.13441e+01 1.84862e-04 DD step 7795999 load imb.: force 24.1% Step Time Lambda 7796000 155920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33360e+03 1.21970e+04 4.77549e+01 3.74422e+01 -9.10292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50720e+04 -1.53586e+04 -1.25844e+05 3.16867e+04 -9.41572e+04 Temperature Pressure (bar) Constr. rmsd 3.03099e+02 1.68442e+01 2.06415e-04 DD step 7796499 load imb.: force 18.3% Step Time Lambda 7796500 155930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02151e+03 1.21429e+04 2.92765e+01 4.26377e+01 -9.11062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48467e+04 -1.51721e+04 -1.25889e+05 3.12850e+04 -9.46037e+04 Temperature Pressure (bar) Constr. rmsd 2.99256e+02 -6.30902e+01 2.00414e-04 DD step 7796999 load imb.: force 19.8% Step Time Lambda 7797000 155940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96874e+03 1.20677e+04 1.97061e+01 7.31744e+01 -9.10423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48026e+04 -1.51796e+04 -1.25895e+05 3.08260e+04 -9.50692e+04 Temperature Pressure (bar) Constr. rmsd 2.94865e+02 -2.39094e+01 1.98293e-04 DD step 7797499 load imb.: force 21.1% Step Time Lambda 7797500 155950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12384e+03 1.22892e+04 2.26457e+01 8.14356e+01 -9.14577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51782e+04 -1.54003e+04 -1.26519e+05 3.16841e+04 -9.48351e+04 Temperature Pressure (bar) Constr. rmsd 3.03074e+02 1.69215e+01 1.91804e-04 DD step 7797999 load imb.: force 22.3% Step Time Lambda 7798000 155960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89962e+03 1.22951e+04 3.65085e+01 6.94251e+01 -9.10889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50744e+04 -1.52630e+04 -1.26126e+05 3.12359e+04 -9.48897e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 6.39443e+01 2.08046e-04 DD step 7798499 load imb.: force 21.7% Step Time Lambda 7798500 155970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90939e+03 1.21110e+04 3.69433e+01 5.92544e+01 -9.11882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48599e+04 -1.52490e+04 -1.26181e+05 3.10894e+04 -9.50912e+04 Temperature Pressure (bar) Constr. rmsd 2.97385e+02 -7.01720e+00 1.95284e-04 DD step 7798999 load imb.: force 19.6% Step Time Lambda 7799000 155980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05557e+03 1.24321e+04 3.26611e+01 4.70682e+01 -9.12030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48941e+04 -1.53450e+04 -1.25875e+05 3.11229e+04 -9.47518e+04 Temperature Pressure (bar) Constr. rmsd 2.97706e+02 4.66666e+01 1.94707e-04 DD step 7799499 load imb.: force 22.3% Step Time Lambda 7799500 155990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13378e+03 1.21607e+04 4.08720e+01 7.52321e+01 -9.18922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45733e+04 -1.53019e+04 -1.26357e+05 3.19302e+04 -9.44267e+04 Temperature Pressure (bar) Constr. rmsd 3.05428e+02 -1.94885e+01 2.03812e-04 DD step 7799999 load imb.: force 19.5% Step Time Lambda 7800000 156000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02959e+03 1.24002e+04 3.97897e+01 7.02282e+01 -9.10501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52238e+04 -1.54122e+04 -1.26146e+05 3.10424e+04 -9.51039e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 -3.85229e+01 1.94990e-04 DD step 7800499 load imb.: force 24.3% Step Time Lambda 7800500 156010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06193e+03 1.23114e+04 2.92094e+01 8.06981e+01 -9.17715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51321e+04 -1.53212e+04 -1.26741e+05 3.12868e+04 -9.54547e+04 Temperature Pressure (bar) Constr. rmsd 2.99273e+02 -2.13267e+01 1.89665e-04 DD step 7800999 load imb.: force 18.7% Step Time Lambda 7801000 156020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35116e+03 1.24712e+04 3.73731e+01 1.01549e+02 -9.14747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57086e+04 -1.54774e+04 -1.26699e+05 3.13428e+04 -9.53567e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 -4.33791e+00 1.89697e-04 DD step 7801499 load imb.: force 19.3% Step Time Lambda 7801500 156030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98299e+03 1.22786e+04 3.26793e+01 7.28923e+01 -9.15855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50557e+04 -1.53351e+04 -1.26609e+05 3.14700e+04 -9.51392e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 -5.82179e+01 1.92901e-04 DD step 7801999 load imb.: force 18.3% Step Time Lambda 7802000 156040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89845e+03 1.24549e+04 4.49645e+01 5.78419e+01 -9.08810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53647e+04 -1.54033e+04 -1.26193e+05 3.09425e+04 -9.52503e+04 Temperature Pressure (bar) Constr. rmsd 2.95980e+02 -4.74432e+01 2.04068e-04 DD step 7802499 load imb.: force 19.1% Step Time Lambda 7802500 156050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08097e+03 1.23183e+04 2.51017e+01 6.53982e+01 -9.07627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49622e+04 -1.54303e+04 -1.25665e+05 3.07318e+04 -9.49336e+04 Temperature Pressure (bar) Constr. rmsd 2.93965e+02 1.52013e+01 1.96257e-04 DD step 7802999 load imb.: force 23.2% Step Time Lambda 7803000 156060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90151e+03 1.23197e+04 3.60255e+01 6.86548e+01 -9.08585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51037e+04 -1.53483e+04 -1.25985e+05 3.12411e+04 -9.47435e+04 Temperature Pressure (bar) Constr. rmsd 2.98836e+02 2.97589e+01 1.96140e-04 DD step 7803499 load imb.: force 19.4% Step Time Lambda 7803500 156070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18072e+03 1.22161e+04 4.20449e+01 4.80012e+01 -9.11529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42680e+04 -1.52007e+04 -1.25135e+05 3.13380e+04 -9.37968e+04 Temperature Pressure (bar) Constr. rmsd 2.99763e+02 -4.42249e+01 1.80915e-04 DD step 7803999 load imb.: force 21.8% Step Time Lambda 7804000 156080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19453e+03 1.23395e+04 2.85748e+01 6.43283e+01 -9.05674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52636e+04 -1.52448e+04 -1.25449e+05 3.13836e+04 -9.40653e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 4.07201e+00 2.05003e-04 DD step 7804499 load imb.: force 19.6% Step Time Lambda 7804500 156090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15748e+03 1.21795e+04 3.18953e+01 4.25343e+01 -9.15063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44986e+04 -1.52493e+04 -1.25843e+05 3.11053e+04 -9.47375e+04 Temperature Pressure (bar) Constr. rmsd 2.97537e+02 1.04297e+02 2.01590e-04 DD step 7804999 load imb.: force 18.4% Step Time Lambda 7805000 156100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07678e+03 1.22003e+04 3.68777e+01 5.56366e+01 -9.06917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49638e+04 -1.52820e+04 -1.25568e+05 3.12086e+04 -9.43593e+04 Temperature Pressure (bar) Constr. rmsd 2.98526e+02 -5.92558e+01 2.02298e-04 DD step 7805499 load imb.: force 18.8% Step Time Lambda 7805500 156110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24276e+03 1.22580e+04 4.55061e+01 5.21425e+01 -9.15160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50145e+04 -1.53352e+04 -1.26267e+05 3.16861e+04 -9.45811e+04 Temperature Pressure (bar) Constr. rmsd 3.03093e+02 6.39026e+01 1.98055e-04 DD step 7805999 load imb.: force 20.3% Step Time Lambda 7806000 156120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95672e+03 1.23819e+04 3.53900e+01 8.31977e+01 -9.12313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53253e+04 -1.52920e+04 -1.26391e+05 3.13522e+04 -9.50392e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 7.24362e+01 1.90274e-04 DD step 7806499 load imb.: force 22.2% Step Time Lambda 7806500 156130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14817e+03 1.24299e+04 4.45509e+01 5.92673e+01 -9.12270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46975e+04 -1.53050e+04 -1.25548e+05 3.14041e+04 -9.41434e+04 Temperature Pressure (bar) Constr. rmsd 3.00396e+02 -8.98053e+01 1.85090e-04 DD step 7806999 load imb.: force 18.4% Step Time Lambda 7807000 156140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00700e+03 1.25449e+04 2.32352e+01 4.63681e+01 -9.11963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55580e+04 -1.53017e+04 -1.26435e+05 3.09403e+04 -9.54943e+04 Temperature Pressure (bar) Constr. rmsd 2.95959e+02 -5.93372e+01 2.05746e-04 DD step 7807499 load imb.: force 18.9% Step Time Lambda 7807500 156150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12364e+03 1.24932e+04 6.48684e+01 8.19727e+01 -9.13998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50842e+04 -1.54561e+04 -1.26176e+05 3.17121e+04 -9.44643e+04 Temperature Pressure (bar) Constr. rmsd 3.03342e+02 1.15704e+01 1.90589e-04 DD step 7807999 load imb.: force 18.7% Step Time Lambda 7808000 156160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10405e+03 1.22889e+04 4.28749e+01 6.51458e+01 -9.06271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49781e+04 -1.53708e+04 -1.25475e+05 3.12603e+04 -9.42147e+04 Temperature Pressure (bar) Constr. rmsd 2.99020e+02 -6.26663e+01 1.95226e-04 DD step 7808499 load imb.: force 19.1% Step Time Lambda 7808500 156170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21788e+03 1.23995e+04 4.30023e+01 5.94241e+01 -9.16610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52817e+04 -1.53946e+04 -1.26617e+05 3.18587e+04 -9.47588e+04 Temperature Pressure (bar) Constr. rmsd 3.04744e+02 -4.80381e+01 2.00361e-04 DD step 7808999 load imb.: force 17.9% Step Time Lambda 7809000 156180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84435e+03 1.23404e+04 3.21712e+01 6.56453e+01 -9.19758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45820e+04 -1.53148e+04 -1.26590e+05 3.15307e+04 -9.50593e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 -1.07409e+02 1.89087e-04 DD step 7809499 load imb.: force 18.1% Step Time Lambda 7809500 156190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84033e+03 1.21468e+04 4.02325e+01 5.80410e+01 -9.07031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48894e+04 -1.51315e+04 -1.25639e+05 3.10781e+04 -9.45606e+04 Temperature Pressure (bar) Constr. rmsd 2.97277e+02 -5.71816e+01 1.92551e-04 DD step 7809999 load imb.: force 20.6% Step Time Lambda 7810000 156200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92361e+03 1.23539e+04 4.09393e+01 7.40538e+01 -9.09188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45605e+04 -1.52003e+04 -1.25287e+05 3.22554e+04 -9.30316e+04 Temperature Pressure (bar) Constr. rmsd 3.08539e+02 6.71975e+01 1.95967e-04 DD step 7810499 load imb.: force 19.4% Step Time Lambda 7810500 156210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10361e+03 1.21177e+04 2.33316e+01 6.86839e+01 -9.17298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41666e+04 -1.52427e+04 -1.25826e+05 3.19409e+04 -9.38849e+04 Temperature Pressure (bar) Constr. rmsd 3.05530e+02 -2.91538e+01 1.90703e-04 DD step 7810999 load imb.: force 20.2% Step Time Lambda 7811000 156220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10791e+03 1.20771e+04 2.94775e+01 5.21700e+01 -9.14701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49844e+04 -1.51637e+04 -1.26352e+05 3.10326e+04 -9.53190e+04 Temperature Pressure (bar) Constr. rmsd 2.96842e+02 1.12409e+02 1.84551e-04 DD step 7811499 load imb.: force 18.3% Step Time Lambda 7811500 156230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16572e+03 1.22235e+04 2.55842e+01 6.20410e+01 -9.13802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46660e+04 -1.51624e+04 -1.25732e+05 3.14977e+04 -9.42341e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 -4.52769e+00 1.96653e-04 DD step 7811999 load imb.: force 20.9% Step Time Lambda 7812000 156240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86385e+03 1.22802e+04 5.09405e+01 9.15462e+01 -9.08988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47273e+04 -1.51921e+04 -1.25532e+05 3.15086e+04 -9.40230e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 1.87372e+01 1.98681e-04 DD step 7812499 load imb.: force 20.0% Step Time Lambda 7812500 156250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13192e+03 1.21166e+04 4.64408e+01 6.99673e+01 -9.13217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40883e+04 -1.52328e+04 -1.25278e+05 3.12029e+04 -9.40750e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 -2.22015e+01 1.87906e-04 DD step 7812999 load imb.: force 18.9% Step Time Lambda 7813000 156260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04638e+03 1.22498e+04 3.52747e+01 6.02717e+01 -9.14284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43975e+04 -1.53194e+04 -1.25754e+05 3.12669e+04 -9.44867e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 -2.78441e+01 1.91007e-04 DD step 7813499 load imb.: force 17.0% Step Time Lambda 7813500 156270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12827e+03 1.22138e+04 4.06609e+01 5.40050e+01 -9.08156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45569e+04 -1.52443e+04 -1.25180e+05 3.14924e+04 -9.36877e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 -2.79188e+01 1.94588e-04 DD step 7813999 load imb.: force 19.2% Step Time Lambda 7814000 156280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00593e+03 1.23442e+04 3.08500e+01 7.35733e+01 -9.10990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52246e+04 -1.52903e+04 -1.26159e+05 3.14817e+04 -9.46776e+04 Temperature Pressure (bar) Constr. rmsd 3.01138e+02 1.32869e+01 2.14044e-04 DD step 7814499 load imb.: force 21.1% Step Time Lambda 7814500 156290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16722e+03 1.23368e+04 4.90153e+01 6.12450e+01 -9.13024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51181e+04 -1.53818e+04 -1.26188e+05 3.11703e+04 -9.50178e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 2.69876e+01 1.90265e-04 DD step 7814999 load imb.: force 18.4% Step Time Lambda 7815000 156300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11184e+03 1.22360e+04 3.75468e+01 5.48587e+01 -9.09955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48085e+04 -1.54006e+04 -1.25764e+05 3.13131e+04 -9.44513e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 7.80406e+01 2.02347e-04 DD step 7815499 load imb.: force 21.2% Step Time Lambda 7815500 156310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09551e+03 1.21346e+04 3.92365e+01 6.89301e+01 -9.16727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44043e+04 -1.52080e+04 -1.25947e+05 3.13481e+04 -9.45985e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 -2.78262e+01 1.95668e-04 DD step 7815999 load imb.: force 21.8% Step Time Lambda 7816000 156320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03197e+03 1.22743e+04 4.66632e+01 4.52398e+01 -9.09808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45372e+04 -1.52333e+04 -1.25353e+05 3.11418e+04 -9.42113e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 -4.68417e+01 1.97702e-04 DD step 7816499 load imb.: force 18.6% Step Time Lambda 7816500 156330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24216e+03 1.22407e+04 2.58641e+01 7.66050e+01 -9.11964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48931e+04 -1.54751e+04 -1.25979e+05 3.10384e+04 -9.49408e+04 Temperature Pressure (bar) Constr. rmsd 2.96898e+02 -1.40245e+01 1.90971e-04 DD step 7816999 load imb.: force 19.1% Step Time Lambda 7817000 156340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07335e+03 1.21960e+04 4.06514e+01 6.76254e+01 -9.12485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45953e+04 -1.51688e+04 -1.25635e+05 3.14712e+04 -9.41637e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 7.09197e+00 1.91382e-04 DD step 7817499 load imb.: force 19.7% Step Time Lambda 7817500 156350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96017e+03 1.24344e+04 4.77898e+01 7.51484e+01 -9.16180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50097e+04 -1.53282e+04 -1.26438e+05 3.17913e+04 -9.46471e+04 Temperature Pressure (bar) Constr. rmsd 3.04099e+02 -5.45221e+01 2.05409e-04 DD step 7817999 load imb.: force 21.9% Step Time Lambda 7818000 156360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02289e+03 1.22514e+04 3.55650e+01 4.50733e+01 -9.11608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50595e+04 -1.52259e+04 -1.26091e+05 3.12797e+04 -9.48117e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 3.33701e+01 1.92042e-04 DD step 7818499 load imb.: force 17.8% Step Time Lambda 7818500 156370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02060e+03 1.23500e+04 3.91540e+01 6.05570e+01 -9.08758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49395e+04 -1.53634e+04 -1.25708e+05 3.20390e+04 -9.36694e+04 Temperature Pressure (bar) Constr. rmsd 3.06468e+02 2.98644e+01 1.90714e-04 DD step 7818999 load imb.: force 18.3% Step Time Lambda 7819000 156380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87669e+03 1.21336e+04 3.64665e+01 5.43062e+01 -9.16171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46257e+04 -1.52441e+04 -1.26386e+05 3.18251e+04 -9.45608e+04 Temperature Pressure (bar) Constr. rmsd 3.04422e+02 2.77564e+01 1.98005e-04 DD step 7819499 load imb.: force 19.0% Step Time Lambda 7819500 156390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17874e+03 1.20918e+04 3.70403e+01 5.46654e+01 -9.07698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54449e+04 -1.52793e+04 -1.26132e+05 3.16613e+04 -9.44705e+04 Temperature Pressure (bar) Constr. rmsd 3.02856e+02 7.52492e+01 2.07006e-04 DD step 7819999 load imb.: force 19.6% Step Time Lambda 7820000 156400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15349e+03 1.22596e+04 5.13206e+01 5.56866e+01 -9.12055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46229e+04 -1.53450e+04 -1.25653e+05 3.15499e+04 -9.41034e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 -2.22119e+01 1.97996e-04 DD step 7820499 load imb.: force 19.3% Step Time Lambda 7820500 156410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14298e+03 1.23894e+04 3.62435e+01 4.84525e+01 -9.05467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50304e+04 -1.52202e+04 -1.25180e+05 3.09992e+04 -9.41811e+04 Temperature Pressure (bar) Constr. rmsd 2.96522e+02 7.01912e+01 1.93373e-04 DD step 7820999 load imb.: force 20.9% Step Time Lambda 7821000 156420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24578e+03 1.23775e+04 5.34309e+01 4.67043e+01 -9.14041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47529e+04 -1.53117e+04 -1.25745e+05 3.13817e+04 -9.43637e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 5.75538e+01 1.99500e-04 DD step 7821499 load imb.: force 17.8% Step Time Lambda 7821500 156430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18403e+03 1.22285e+04 4.31398e+01 4.66683e+01 -9.10472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44133e+04 -1.53193e+04 -1.25278e+05 3.18487e+04 -9.34288e+04 Temperature Pressure (bar) Constr. rmsd 3.04649e+02 -1.85860e+01 1.99528e-04 DD step 7821999 load imb.: force 19.8% Step Time Lambda 7822000 156440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09120e+03 1.23740e+04 3.15736e+01 5.67223e+01 -9.17521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50997e+04 -1.53723e+04 -1.26671e+05 3.14215e+04 -9.52491e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 -1.62322e+01 2.08460e-04 DD step 7822499 load imb.: force 17.8% Step Time Lambda 7822500 156450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95750e+03 1.24323e+04 3.15119e+01 7.27749e+01 -9.07958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56605e+04 -1.54081e+04 -1.26370e+05 3.14281e+04 -9.49422e+04 Temperature Pressure (bar) Constr. rmsd 3.00625e+02 8.94012e+01 2.03244e-04 DD step 7822999 load imb.: force 18.4% Step Time Lambda 7823000 156460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17345e+03 1.24082e+04 5.52069e+01 5.78188e+01 -9.07017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52624e+04 -1.55105e+04 -1.25780e+05 3.14391e+04 -9.43409e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 1.06346e+02 1.98019e-04 DD step 7823499 load imb.: force 17.4% Step Time Lambda 7823500 156470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07821e+03 1.23102e+04 3.82136e+01 5.34694e+01 -9.11515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44650e+04 -1.51715e+04 -1.25308e+05 3.12639e+04 -9.40440e+04 Temperature Pressure (bar) Constr. rmsd 2.99055e+02 -2.20654e+01 1.95902e-04 DD step 7823999 load imb.: force 19.3% Step Time Lambda 7824000 156480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10528e+03 1.22014e+04 4.08505e+01 8.41932e+01 -9.08584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44682e+04 -1.52645e+04 -1.25159e+05 3.16569e+04 -9.35024e+04 Temperature Pressure (bar) Constr. rmsd 3.02814e+02 -5.34120e+01 1.97793e-04 DD step 7824499 load imb.: force 20.1% Step Time Lambda 7824500 156490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78204e+03 1.21696e+04 3.75683e+01 6.01577e+01 -9.09430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47746e+04 -1.51824e+04 -1.25851e+05 3.08801e+04 -9.49705e+04 Temperature Pressure (bar) Constr. rmsd 2.95383e+02 1.20398e+02 1.93348e-04 DD step 7824999 load imb.: force 22.0% Step Time Lambda 7825000 156500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86599e+03 1.24030e+04 4.21019e+01 5.97559e+01 -9.07242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54109e+04 -1.54582e+04 -1.26222e+05 3.17685e+04 -9.44539e+04 Temperature Pressure (bar) Constr. rmsd 3.03881e+02 1.13107e+02 1.88525e-04 DD step 7825499 load imb.: force 20.2% Step Time Lambda 7825500 156510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78956e+03 1.21272e+04 3.98802e+01 4.67737e+01 -9.08671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45478e+04 -1.51094e+04 -1.25521e+05 3.12749e+04 -9.42461e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 -4.03054e+00 2.02398e-04 DD step 7825999 load imb.: force 20.9% Step Time Lambda 7826000 156520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93052e+03 1.23990e+04 4.59290e+01 6.39780e+01 -9.13599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51882e+04 -1.53153e+04 -1.26424e+05 3.11760e+04 -9.52481e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 8.22173e+01 2.00644e-04 DD step 7826499 load imb.: force 18.3% Step Time Lambda 7826500 156530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36280e+03 1.24295e+04 4.13290e+01 7.26988e+01 -9.08553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55314e+04 -1.54112e+04 -1.25892e+05 3.14476e+04 -9.44441e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 2.59716e-01 1.96389e-04 DD step 7826999 load imb.: force 19.8% Step Time Lambda 7827000 156540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08862e+03 1.23988e+04 3.35940e+01 6.22682e+01 -9.12817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45098e+04 -1.51409e+04 -1.25349e+05 3.11255e+04 -9.42235e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 3.96087e+01 2.06077e-04 DD step 7827499 load imb.: force 17.0% Step Time Lambda 7827500 156550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12803e+03 1.21356e+04 5.74039e+01 5.05281e+01 -9.11223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46386e+04 -1.52744e+04 -1.25664e+05 3.14385e+04 -9.42252e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 -2.76659e+01 1.93271e-04 DD step 7827999 load imb.: force 16.9% Step Time Lambda 7828000 156560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96815e+03 1.22356e+04 6.54173e+01 6.27283e+01 -9.05714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42803e+04 -1.51775e+04 -1.24697e+05 3.07019e+04 -9.39953e+04 Temperature Pressure (bar) Constr. rmsd 2.93679e+02 1.00388e+02 1.92966e-04 DD step 7828499 load imb.: force 18.0% Step Time Lambda 7828500 156570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28000e+03 1.24478e+04 6.37032e+01 8.33436e+01 -9.11938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50065e+04 -1.51537e+04 -1.25479e+05 3.10354e+04 -9.44439e+04 Temperature Pressure (bar) Constr. rmsd 2.96868e+02 -4.84821e+01 1.91388e-04 DD step 7828999 load imb.: force 22.8% Step Time Lambda 7829000 156580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03157e+03 1.21998e+04 3.96329e+01 7.09881e+01 -9.12334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40015e+04 -1.51033e+04 -1.24996e+05 3.12879e+04 -9.37083e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 -1.52041e+02 1.88788e-04 DD step 7829499 load imb.: force 21.1% Step Time Lambda 7829500 156590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03840e+03 1.23059e+04 3.46049e+01 5.98329e+01 -9.13157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45441e+04 -1.52151e+04 -1.25636e+05 3.17827e+04 -9.38534e+04 Temperature Pressure (bar) Constr. rmsd 3.04017e+02 7.01718e+01 2.01501e-04 DD step 7829999 load imb.: force 20.0% Step Time Lambda 7830000 156600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21165e+03 1.22778e+04 4.98096e+01 6.10703e+01 -9.14446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43190e+04 -1.54462e+04 -1.25610e+05 3.13262e+04 -9.42834e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 -4.31104e+00 1.91377e-04 DD step 7830499 load imb.: force 19.5% Step Time Lambda 7830500 156610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23112e+03 1.25206e+04 4.09069e+01 3.84773e+01 -9.14147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54865e+04 -1.54266e+04 -1.26497e+05 3.13643e+04 -9.51323e+04 Temperature Pressure (bar) Constr. rmsd 3.00015e+02 -7.25140e+01 2.08290e-04 DD step 7830999 load imb.: force 18.8% Step Time Lambda 7831000 156620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15994e+03 1.23655e+04 3.57734e+01 6.54444e+01 -9.07338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47277e+04 -1.53151e+04 -1.25150e+05 3.09780e+04 -9.41720e+04 Temperature Pressure (bar) Constr. rmsd 2.96320e+02 4.59036e+01 1.97476e-04 DD step 7831499 load imb.: force 19.8% Step Time Lambda 7831500 156630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96746e+03 1.24038e+04 3.84637e+01 5.66486e+01 -9.07761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56592e+04 -1.51632e+04 -1.26132e+05 3.16743e+04 -9.44578e+04 Temperature Pressure (bar) Constr. rmsd 3.02980e+02 2.22237e+01 2.03185e-04 DD step 7831999 load imb.: force 20.5% Step Time Lambda 7832000 156640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98893e+03 1.23184e+04 3.70266e+01 6.61809e+01 -9.09015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45334e+04 -1.51996e+04 -1.25224e+05 3.13339e+04 -9.38900e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 6.49055e+01 2.06962e-04 DD step 7832499 load imb.: force 18.5% Step Time Lambda 7832500 156650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31906e+03 1.23129e+04 4.74321e+01 7.93770e+01 -9.15140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45463e+04 -1.53060e+04 -1.25607e+05 3.13539e+04 -9.42535e+04 Temperature Pressure (bar) Constr. rmsd 2.99916e+02 -4.02819e+01 1.90953e-04 DD step 7832999 load imb.: force 17.3% Step Time Lambda 7833000 156660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17397e+03 1.22731e+04 3.90851e+01 7.42078e+01 -9.08379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52611e+04 -1.52859e+04 -1.25825e+05 3.13407e+04 -9.44839e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 2.58623e+01 1.90029e-04 DD step 7833499 load imb.: force 22.3% Step Time Lambda 7833500 156670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99526e+03 1.24125e+04 3.76293e+01 6.27139e+01 -9.08544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45015e+04 -1.52148e+04 -1.25063e+05 3.16459e+04 -9.34167e+04 Temperature Pressure (bar) Constr. rmsd 3.02708e+02 -1.87590e+02 1.99540e-04 DD step 7833999 load imb.: force 19.1% Step Time Lambda 7834000 156680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05531e+03 1.22982e+04 4.69793e+01 5.37787e+01 -9.16042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42562e+04 -1.52157e+04 -1.25622e+05 3.12530e+04 -9.43687e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 -4.56007e+00 2.04022e-04 DD step 7834499 load imb.: force 21.3% Step Time Lambda 7834500 156690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97669e+03 1.22953e+04 3.29384e+01 7.08317e+01 -9.09483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45992e+04 -1.51724e+04 -1.25344e+05 3.16630e+04 -9.36812e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 4.12880e+01 2.00434e-04 DD step 7834999 load imb.: force 25.6% Step Time Lambda 7835000 156700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97270e+03 1.22906e+04 4.12608e+01 5.84712e+01 -9.07050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45618e+04 -1.51907e+04 -1.25094e+05 3.10321e+04 -9.40624e+04 Temperature Pressure (bar) Constr. rmsd 2.96837e+02 4.40466e+01 2.02188e-04 DD step 7835499 load imb.: force 21.3% Step Time Lambda 7835500 156710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12888e+03 1.22928e+04 3.92291e+01 6.54434e+01 -9.07358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50636e+04 -1.53026e+04 -1.25576e+05 3.13753e+04 -9.42004e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 1.49241e+01 1.93655e-04 DD step 7835999 load imb.: force 19.1% Step Time Lambda 7836000 156720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19570e+03 1.22417e+04 3.26243e+01 6.13237e+01 -9.11737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42610e+04 -1.52276e+04 -1.25131e+05 3.05244e+04 -9.46065e+04 Temperature Pressure (bar) Constr. rmsd 2.91981e+02 -1.01730e+00 1.97054e-04 DD step 7836499 load imb.: force 19.2% Step Time Lambda 7836500 156730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11389e+03 1.22921e+04 3.45517e+01 7.59056e+01 -9.09520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50763e+04 -1.51903e+04 -1.25702e+05 3.14707e+04 -9.42315e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 1.09012e+02 1.85085e-04 DD step 7836999 load imb.: force 20.5% Step Time Lambda 7837000 156740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04513e+03 1.22440e+04 2.84116e+01 6.06898e+01 -9.11333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48339e+04 -1.52635e+04 -1.25852e+05 3.16112e+04 -9.42413e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 -1.21681e+02 1.89267e-04 DD step 7837499 load imb.: force 20.7% Step Time Lambda 7837500 156750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15318e+03 1.25725e+04 3.35471e+01 7.73803e+01 -9.14923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52665e+04 -1.54522e+04 -1.26374e+05 3.10491e+04 -9.53252e+04 Temperature Pressure (bar) Constr. rmsd 2.97000e+02 -1.09081e+02 1.89926e-04 DD step 7837999 load imb.: force 22.1% Step Time Lambda 7838000 156760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15248e+03 1.22712e+04 3.86241e+01 7.88637e+01 -9.08486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47522e+04 -1.52958e+04 -1.25356e+05 3.13300e+04 -9.40255e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 -4.22217e+01 1.92289e-04 DD step 7838499 load imb.: force 19.3% Step Time Lambda 7838500 156770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03109e+03 1.23173e+04 3.49508e+01 5.99615e+01 -9.08712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53286e+04 -1.51655e+04 -1.25922e+05 3.13522e+04 -9.45698e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 1.98962e+01 2.05490e-04 DD step 7838999 load imb.: force 18.8% Step Time Lambda 7839000 156780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26831e+03 1.23796e+04 4.49950e+01 8.24660e+01 -9.11212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57408e+04 -1.53385e+04 -1.26425e+05 3.12857e+04 -9.51395e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 1.05842e+02 1.90299e-04 DD step 7839499 load imb.: force 17.8% Step Time Lambda 7839500 156790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01971e+03 1.23296e+04 3.72470e+01 6.34635e+01 -9.13873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50737e+04 -1.51846e+04 -1.26196e+05 3.13504e+04 -9.48453e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 3.89350e+01 1.96206e-04 DD step 7839999 load imb.: force 23.7% Step Time Lambda 7840000 156800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07156e+03 1.22513e+04 2.71934e+01 6.83785e+01 -9.14801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47330e+04 -1.52130e+04 -1.26008e+05 3.08492e+04 -9.51584e+04 Temperature Pressure (bar) Constr. rmsd 2.95087e+02 3.42323e+01 1.95583e-04 DD step 7840499 load imb.: force 21.2% Step Time Lambda 7840500 156810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08100e+03 1.23666e+04 2.21373e+01 6.95693e+01 -9.11374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54710e+04 -1.53572e+04 -1.26426e+05 3.12129e+04 -9.52135e+04 Temperature Pressure (bar) Constr. rmsd 2.98566e+02 1.28384e+02 1.94769e-04 DD step 7840999 load imb.: force 20.5% Step Time Lambda 7841000 156820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03670e+03 1.21658e+04 2.93091e+01 6.60426e+01 -9.13064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45724e+04 -1.51222e+04 -1.25703e+05 3.18506e+04 -9.38525e+04 Temperature Pressure (bar) Constr. rmsd 3.04667e+02 1.03448e+02 1.98228e-04 DD step 7841499 load imb.: force 17.9% Step Time Lambda 7841500 156830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99329e+03 1.21647e+04 3.39864e+01 5.18603e+01 -9.12656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49600e+04 -1.51536e+04 -1.26135e+05 3.12711e+04 -9.48642e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 6.57731e+01 1.97619e-04 DD step 7841999 load imb.: force 23.6% Step Time Lambda 7842000 156840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12882e+03 1.20462e+04 2.11216e+01 6.41763e+01 -9.08869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43334e+04 -1.51623e+04 -1.25122e+05 3.09980e+04 -9.41242e+04 Temperature Pressure (bar) Constr. rmsd 2.96511e+02 -1.08299e+01 1.86322e-04 DD step 7842499 load imb.: force 20.0% Step Time Lambda 7842500 156850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88700e+03 1.23117e+04 2.80668e+01 7.11578e+01 -9.10278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42843e+04 -1.50944e+04 -1.25109e+05 3.14671e+04 -9.36415e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 -5.49375e+01 1.91384e-04 DD step 7842999 load imb.: force 20.8% Step Time Lambda 7843000 156860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01365e+03 1.22112e+04 2.84192e+01 5.67829e+01 -9.10345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41150e+04 -1.52461e+04 -1.25086e+05 3.16001e+04 -9.34855e+04 Temperature Pressure (bar) Constr. rmsd 3.02271e+02 -5.33915e+01 2.11011e-04 DD step 7843499 load imb.: force 21.5% Step Time Lambda 7843500 156870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92753e+03 1.24869e+04 2.50507e+01 9.09119e+01 -9.13692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52092e+04 -1.52783e+04 -1.26326e+05 3.13827e+04 -9.49437e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 -1.99697e+01 1.93931e-04 DD step 7843999 load imb.: force 21.3% Step Time Lambda 7844000 156880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06603e+03 1.22241e+04 2.74306e+01 6.01110e+01 -9.10388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47315e+04 -1.52475e+04 -1.25640e+05 3.13291e+04 -9.43110e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 -3.41619e+01 1.88446e-04 DD step 7844499 load imb.: force 22.1% Step Time Lambda 7844500 156890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04531e+03 1.22142e+04 3.23036e+01 8.05932e+01 -9.07487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39370e+04 -1.51610e+04 -1.24474e+05 3.20448e+04 -9.24296e+04 Temperature Pressure (bar) Constr. rmsd 3.06524e+02 2.04989e+01 2.02764e-04 DD step 7844999 load imb.: force 16.2% Step Time Lambda 7845000 156900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23768e+03 1.23942e+04 5.33172e+01 6.09097e+01 -9.08796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47513e+04 -1.52808e+04 -1.25165e+05 3.10792e+04 -9.40862e+04 Temperature Pressure (bar) Constr. rmsd 2.97288e+02 -3.51055e+01 2.01332e-04 DD step 7845499 load imb.: force 19.7% Step Time Lambda 7845500 156910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10767e+03 1.21496e+04 2.17880e+01 5.27119e+01 -9.10907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40870e+04 -1.52177e+04 -1.25064e+05 3.17945e+04 -9.32690e+04 Temperature Pressure (bar) Constr. rmsd 3.04130e+02 3.34552e+01 2.02873e-04 DD step 7845999 load imb.: force 18.6% Step Time Lambda 7846000 156920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08984e+03 1.24423e+04 1.78694e+01 7.30349e+01 -9.14463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48168e+04 -1.53126e+04 -1.25953e+05 3.12903e+04 -9.46624e+04 Temperature Pressure (bar) Constr. rmsd 2.99307e+02 1.16646e+02 2.04442e-04 DD step 7846499 load imb.: force 18.0% Step Time Lambda 7846500 156930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14509e+03 1.23522e+04 3.60331e+01 5.63291e+01 -9.04044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53058e+04 -1.54490e+04 -1.25570e+05 3.14295e+04 -9.41400e+04 Temperature Pressure (bar) Constr. rmsd 3.00639e+02 1.24152e+01 1.97362e-04 DD step 7846999 load imb.: force 21.2% Step Time Lambda 7847000 156940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05926e+03 1.23334e+04 2.88332e+01 8.59575e+01 -9.09218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49937e+04 -1.53158e+04 -1.25724e+05 3.14595e+04 -9.42643e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 -1.68068e-01 1.86559e-04 DD step 7847499 load imb.: force 18.3% Step Time Lambda 7847500 156950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17177e+03 1.20908e+04 2.46489e+01 8.37868e+01 -9.12143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38459e+04 -1.52209e+04 -1.24910e+05 3.12769e+04 -9.36331e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 -7.06106e+01 1.89773e-04 DD step 7847999 load imb.: force 19.7% Step Time Lambda 7848000 156960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07004e+03 1.19792e+04 3.09304e+01 6.57991e+01 -9.07285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44815e+04 -1.51764e+04 -1.25240e+05 3.15082e+04 -9.37322e+04 Temperature Pressure (bar) Constr. rmsd 3.01392e+02 4.68770e+01 1.90015e-04 DD step 7848499 load imb.: force 20.7% Step Time Lambda 7848500 156970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96441e+03 1.23328e+04 2.38528e+01 8.65662e+01 -9.13552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48698e+04 -1.52887e+04 -1.26106e+05 3.14420e+04 -9.46641e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 -1.74002e+01 1.98326e-04 DD step 7848999 load imb.: force 20.0% Step Time Lambda 7849000 156980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91051e+03 1.22592e+04 4.91905e+01 6.28292e+01 -9.09749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46677e+04 -1.51731e+04 -1.25534e+05 3.11292e+04 -9.44048e+04 Temperature Pressure (bar) Constr. rmsd 2.97766e+02 -1.24968e-01 1.99500e-04 DD step 7849499 load imb.: force 18.2% Step Time Lambda 7849500 156990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09331e+03 1.22913e+04 2.59307e+01 4.52649e+01 -9.13587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47898e+04 -1.52505e+04 -1.25943e+05 3.17612e+04 -9.41819e+04 Temperature Pressure (bar) Constr. rmsd 3.03811e+02 1.25090e+01 1.89615e-04 DD step 7849999 load imb.: force 19.8% Step Time Lambda 7850000 157000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05827e+03 1.24524e+04 3.33413e+01 4.77114e+01 -9.09835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48695e+04 -1.52338e+04 -1.25495e+05 3.15515e+04 -9.39437e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 -8.30334e+01 1.97231e-04 DD step 7850499 load imb.: force 21.4% Step Time Lambda 7850500 157010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19636e+03 1.19927e+04 4.50253e+01 5.08308e+01 -9.09650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46286e+04 -1.52482e+04 -1.25557e+05 3.11542e+04 -9.44027e+04 Temperature Pressure (bar) Constr. rmsd 2.98005e+02 -1.08158e+02 1.92123e-04 DD step 7850999 load imb.: force 22.3% Step Time Lambda 7851000 157020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80980e+03 1.23872e+04 2.76439e+01 6.24552e+01 -9.09744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50757e+04 -1.52977e+04 -1.26061e+05 3.13144e+04 -9.47462e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 -3.90118e+01 1.90368e-04 DD step 7851499 load imb.: force 19.0% Step Time Lambda 7851500 157030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19607e+03 1.23481e+04 2.85148e+01 4.84428e+01 -9.04111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43618e+04 -1.53279e+04 -1.24480e+05 3.13741e+04 -9.31057e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 -1.11331e+02 2.16619e-04 DD step 7851999 load imb.: force 21.2% Step Time Lambda 7852000 157040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09938e+03 1.20897e+04 3.40364e+01 5.97008e+01 -9.12045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43355e+04 -1.52292e+04 -1.25486e+05 3.16548e+04 -9.38316e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 -2.65530e+00 2.05831e-04 DD step 7852499 load imb.: force 22.4% Step Time Lambda 7852500 157050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05328e+03 1.22917e+04 2.99940e+01 7.71232e+01 -9.06205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44532e+04 -1.51998e+04 -1.24822e+05 3.14742e+04 -9.33473e+04 Temperature Pressure (bar) Constr. rmsd 3.01066e+02 1.90628e+01 1.93255e-04 DD step 7852999 load imb.: force 19.4% Step Time Lambda 7853000 157060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08391e+03 1.23095e+04 3.43670e+01 5.13949e+01 -9.08339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40514e+04 -1.51011e+04 -1.24507e+05 3.09727e+04 -9.35346e+04 Temperature Pressure (bar) Constr. rmsd 2.96269e+02 9.78539e+00 1.95899e-04 DD step 7853499 load imb.: force 19.2% Step Time Lambda 7853500 157070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02557e+03 1.21769e+04 3.58596e+01 6.51723e+01 -9.08571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39395e+04 -1.51281e+04 -1.24621e+05 3.14927e+04 -9.31286e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 -1.61232e+01 2.04525e-04 DD step 7853999 load imb.: force 19.0% Step Time Lambda 7854000 157080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15517e+03 1.22715e+04 2.77113e+01 6.57782e+01 -9.11276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45923e+04 -1.51926e+04 -1.25392e+05 3.17586e+04 -9.36337e+04 Temperature Pressure (bar) Constr. rmsd 3.03786e+02 4.65261e+01 1.98233e-04 DD step 7854499 load imb.: force 18.2% Step Time Lambda 7854500 157090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93304e+03 1.20160e+04 1.82855e+01 7.69428e+01 -9.03231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44665e+04 -1.51780e+04 -1.24923e+05 3.13691e+04 -9.35542e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 3.33204e+01 2.02060e-04 DD step 7854999 load imb.: force 20.1% Step Time Lambda 7855000 157100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99723e+03 1.21187e+04 4.42512e+01 5.22698e+01 -9.08259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44579e+04 -1.52977e+04 -1.25369e+05 3.13184e+04 -9.40507e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 2.33025e+01 1.82447e-04 DD step 7855499 load imb.: force 19.5% Step Time Lambda 7855500 157110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10795e+03 1.24160e+04 2.78604e+01 6.88133e+01 -9.08505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49648e+04 -1.54297e+04 -1.25624e+05 3.16456e+04 -9.39788e+04 Temperature Pressure (bar) Constr. rmsd 3.02706e+02 1.14624e+02 2.07242e-04 DD step 7855999 load imb.: force 21.1% Step Time Lambda 7856000 157120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10175e+03 1.23110e+04 2.92725e+01 5.93050e+01 -9.08888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49659e+04 -1.53679e+04 -1.25721e+05 3.14862e+04 -9.42352e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 8.32869e+00 1.94467e-04 DD step 7856499 load imb.: force 19.8% Step Time Lambda 7856500 157130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10881e+03 1.24821e+04 2.43321e+01 5.24815e+01 -9.07167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52900e+04 -1.54971e+04 -1.25836e+05 3.14973e+04 -9.43388e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 3.89105e+01 2.03078e-04 DD step 7856999 load imb.: force 16.6% Step Time Lambda 7857000 157140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14750e+03 1.23760e+04 2.59989e+01 7.89004e+01 -9.03119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52740e+04 -1.54010e+04 -1.25358e+05 3.15733e+04 -9.37852e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 7.83028e+01 1.99389e-04 DD step 7857499 load imb.: force 23.2% Step Time Lambda 7857500 157150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22628e+03 1.22873e+04 3.21569e+01 5.30308e+01 -9.13369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47391e+04 -1.53065e+04 -1.25784e+05 3.13807e+04 -9.44030e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 5.74625e+01 2.00970e-04 DD step 7857999 load imb.: force 20.9% Step Time Lambda 7858000 157160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03698e+03 1.21838e+04 3.20718e+01 5.73662e+01 -9.06385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45290e+04 -1.53331e+04 -1.25190e+05 3.09657e+04 -9.42247e+04 Temperature Pressure (bar) Constr. rmsd 2.96202e+02 6.82318e+01 2.09584e-04 DD step 7858499 load imb.: force 20.3% Step Time Lambda 7858500 157170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29155e+03 1.23196e+04 4.63278e+01 5.19124e+01 -9.12587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53160e+04 -1.54106e+04 -1.26276e+05 3.13766e+04 -9.48993e+04 Temperature Pressure (bar) Constr. rmsd 3.00133e+02 3.75128e+01 2.00314e-04 DD step 7858999 load imb.: force 17.2% Step Time Lambda 7859000 157180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91739e+03 1.25106e+04 3.78356e+01 6.14107e+01 -9.06405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55504e+04 -1.54132e+04 -1.26077e+05 3.15385e+04 -9.45384e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 5.76109e+01 1.98788e-04 DD step 7859499 load imb.: force 19.3% Step Time Lambda 7859500 157190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06509e+03 1.21215e+04 1.91614e+01 4.37391e+01 -9.12775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41697e+04 -1.53046e+04 -1.25502e+05 3.12242e+04 -9.42782e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 -6.75484e+01 1.94486e-04 DD step 7859999 load imb.: force 20.7% Step Time Lambda 7860000 157200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14008e+03 1.23355e+04 2.14873e+01 5.51566e+01 -9.07596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55790e+04 -1.54617e+04 -1.26248e+05 3.11580e+04 -9.50902e+04 Temperature Pressure (bar) Constr. rmsd 2.98041e+02 1.07524e+01 2.05011e-04 DD step 7860499 load imb.: force 19.4% Step Time Lambda 7860500 157210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23293e+03 1.23846e+04 3.34207e+01 5.72676e+01 -9.09163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53158e+04 -1.53839e+04 -1.25908e+05 3.12663e+04 -9.46414e+04 Temperature Pressure (bar) Constr. rmsd 2.99078e+02 -6.43469e+01 1.96990e-04 DD step 7860999 load imb.: force 17.3% Step Time Lambda 7861000 157220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17448e+03 1.23021e+04 4.57679e+01 7.80062e+01 -9.12232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47282e+04 -1.53748e+04 -1.25726e+05 3.20616e+04 -9.36642e+04 Temperature Pressure (bar) Constr. rmsd 3.06685e+02 1.88498e+01 2.02277e-04 DD step 7861499 load imb.: force 18.4% Step Time Lambda 7861500 157230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06970e+03 1.22374e+04 3.34330e+01 6.73539e+01 -9.09454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40262e+04 -1.51671e+04 -1.24731e+05 3.14502e+04 -9.32806e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 -3.35565e+01 1.92517e-04 DD step 7861999 load imb.: force 22.1% Step Time Lambda 7862000 157240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80544e+03 1.22930e+04 3.30388e+01 8.67102e+01 -9.11291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51099e+04 -1.52040e+04 -1.26225e+05 3.15922e+04 -9.46326e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 3.16257e+01 1.90591e-04 DD step 7862499 load imb.: force 18.7% Step Time Lambda 7862500 157250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87787e+03 1.23061e+04 4.01714e+01 6.81505e+01 -9.12486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49522e+04 -1.53039e+04 -1.26212e+05 3.10382e+04 -9.51742e+04 Temperature Pressure (bar) Constr. rmsd 2.96896e+02 -3.17364e+01 1.93446e-04 DD step 7862999 load imb.: force 16.8% Step Time Lambda 7863000 157260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96874e+03 1.22318e+04 2.35293e+01 5.60192e+01 -9.12218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42887e+04 -1.51598e+04 -1.25390e+05 3.16063e+04 -9.37839e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 -8.15996e+01 1.89960e-04 DD step 7863499 load imb.: force 16.0% Step Time Lambda 7863500 157270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90410e+03 1.21285e+04 4.66849e+01 8.36011e+01 -9.07747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45268e+04 -1.51711e+04 -1.25310e+05 3.12688e+04 -9.40408e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 5.94156e+00 1.93055e-04 DD step 7863999 load imb.: force 20.9% Step Time Lambda 7864000 157280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00450e+03 1.23017e+04 3.49763e+01 4.53041e+01 -9.09058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49634e+04 -1.53536e+04 -1.25836e+05 3.12585e+04 -9.45779e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 5.46510e+00 2.03997e-04 DD step 7864499 load imb.: force 18.5% Step Time Lambda 7864500 157290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91327e+03 1.22652e+04 2.91472e+01 4.18830e+01 -9.07620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47929e+04 -1.52284e+04 -1.25534e+05 3.11908e+04 -9.43431e+04 Temperature Pressure (bar) Constr. rmsd 2.98356e+02 -9.79590e+01 1.95522e-04 DD step 7864999 load imb.: force 21.2% Step Time Lambda 7865000 157300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15682e+03 1.22028e+04 2.67349e+01 5.63512e+01 -9.03833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49815e+04 -1.52726e+04 -1.25195e+05 3.08744e+04 -9.43204e+04 Temperature Pressure (bar) Constr. rmsd 2.95328e+02 -1.32123e+01 1.99695e-04 DD step 7865499 load imb.: force 19.1% Step Time Lambda 7865500 157310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97053e+03 1.23938e+04 6.73177e+01 6.57852e+01 -9.11701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46815e+04 -1.53184e+04 -1.25673e+05 3.14498e+04 -9.42228e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 1.11771e+01 1.91393e-04 DD step 7865999 load imb.: force 20.1% Step Time Lambda 7866000 157320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14171e+03 1.23941e+04 4.22406e+01 6.15520e+01 -9.07689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48001e+04 -1.53367e+04 -1.25266e+05 3.16625e+04 -9.36035e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 -3.31220e+01 2.00012e-04 DD step 7866499 load imb.: force 21.0% Step Time Lambda 7866500 157330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89441e+03 1.25376e+04 3.80931e+01 6.39683e+01 -9.06193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54742e+04 -1.53051e+04 -1.25865e+05 3.15074e+04 -9.43572e+04 Temperature Pressure (bar) Constr. rmsd 3.01383e+02 -3.92695e+01 1.94770e-04 DD step 7866999 load imb.: force 20.9% Step Time Lambda 7867000 157340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19259e+03 1.22396e+04 4.98382e+01 7.34842e+01 -9.14456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45610e+04 -1.52907e+04 -1.25742e+05 3.13944e+04 -9.43474e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 -3.71360e+01 2.04099e-04 DD step 7867499 load imb.: force 19.5% Step Time Lambda 7867500 157350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94244e+03 1.21486e+04 3.83298e+01 5.29215e+01 -9.14375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44646e+04 -1.51927e+04 -1.25912e+05 3.12350e+04 -9.46774e+04 Temperature Pressure (bar) Constr. rmsd 2.98778e+02 -3.68378e+01 1.94233e-04 DD step 7867999 load imb.: force 17.5% Step Time Lambda 7868000 157360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01689e+03 1.23058e+04 3.24968e+01 5.20025e+01 -9.10760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45363e+04 -1.51417e+04 -1.25347e+05 3.09597e+04 -9.43872e+04 Temperature Pressure (bar) Constr. rmsd 2.96144e+02 -5.87932e+01 1.97223e-04 DD step 7868499 load imb.: force 22.3% Step Time Lambda 7868500 157370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04671e+03 1.22649e+04 2.74553e+01 6.91851e+01 -9.12376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46926e+04 -1.51960e+04 -1.25718e+05 3.15143e+04 -9.42036e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 2.23006e+00 1.92400e-04 DD step 7868999 load imb.: force 18.4% Step Time Lambda 7869000 157380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20644e+03 1.25350e+04 4.79340e+01 5.97271e+01 -9.10995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48702e+04 -1.53817e+04 -1.25502e+05 3.13249e+04 -9.41775e+04 Temperature Pressure (bar) Constr. rmsd 2.99638e+02 4.55666e+01 2.00012e-04 DD step 7869499 load imb.: force 21.8% Step Time Lambda 7869500 157390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95390e+03 1.22044e+04 2.68142e+01 5.85751e+01 -9.16607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44407e+04 -1.51214e+04 -1.25979e+05 3.14548e+04 -9.45244e+04 Temperature Pressure (bar) Constr. rmsd 3.00880e+02 1.61192e+01 1.94531e-04 DD step 7869999 load imb.: force 19.2% Step Time Lambda 7870000 157400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99491e+03 1.24046e+04 3.92947e+01 5.49964e+01 -9.11133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50084e+04 -1.53423e+04 -1.25970e+05 3.12018e+04 -9.47684e+04 Temperature Pressure (bar) Constr. rmsd 2.98461e+02 -1.66206e+01 2.03486e-04 DD step 7870499 load imb.: force 21.7% Step Time Lambda 7870500 157410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06908e+03 1.21162e+04 2.36947e+01 5.84523e+01 -9.14577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46794e+04 -1.52087e+04 -1.26078e+05 3.16089e+04 -9.44696e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 -1.20484e+01 2.06832e-04 DD step 7870999 load imb.: force 20.6% Step Time Lambda 7871000 157420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04751e+03 1.21467e+04 4.59589e+01 4.28010e+01 -9.09868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46429e+04 -1.52815e+04 -1.25628e+05 3.15622e+04 -9.40660e+04 Temperature Pressure (bar) Constr. rmsd 3.01908e+02 -3.72183e+01 2.02311e-04 DD step 7871499 load imb.: force 20.9% Step Time Lambda 7871500 157430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97586e+03 1.23385e+04 4.80100e+01 6.69147e+01 -9.10085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46351e+04 -1.52189e+04 -1.25433e+05 3.12926e+04 -9.41407e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 -5.25365e+01 1.89604e-04 DD step 7871999 load imb.: force 18.6% Step Time Lambda 7872000 157440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87289e+03 1.24036e+04 2.81830e+01 5.56499e+01 -9.10453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47628e+04 -1.52924e+04 -1.25740e+05 3.10198e+04 -9.47203e+04 Temperature Pressure (bar) Constr. rmsd 2.96720e+02 1.49394e+01 2.01527e-04 DD step 7872499 load imb.: force 22.6% Step Time Lambda 7872500 157450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00581e+03 1.22858e+04 5.57767e+01 6.30317e+01 -9.10898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46543e+04 -1.51429e+04 -1.25477e+05 3.16979e+04 -9.37787e+04 Temperature Pressure (bar) Constr. rmsd 3.03206e+02 1.40001e+01 1.97227e-04 DD step 7872999 load imb.: force 19.6% Step Time Lambda 7873000 157460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15591e+03 1.23988e+04 4.36267e+01 6.02062e+01 -9.10173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45652e+04 -1.52967e+04 -1.25221e+05 3.17110e+04 -9.35097e+04 Temperature Pressure (bar) Constr. rmsd 3.03331e+02 5.62364e+00 1.93861e-04 DD step 7873499 load imb.: force 22.3% Step Time Lambda 7873500 157470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97894e+03 1.21212e+04 3.30157e+01 5.01240e+01 -9.10896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45472e+04 -1.51793e+04 -1.25633e+05 3.14105e+04 -9.42224e+04 Temperature Pressure (bar) Constr. rmsd 3.00456e+02 -5.45241e+01 1.89232e-04 DD step 7873999 load imb.: force 17.8% Step Time Lambda 7874000 157480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03904e+03 1.23885e+04 4.19106e+01 4.44163e+01 -9.08388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49156e+04 -1.52325e+04 -1.25473e+05 3.14727e+04 -9.40003e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 3.67996e+01 2.09890e-04 DD step 7874499 load imb.: force 18.1% Step Time Lambda 7874500 157490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99732e+03 1.22479e+04 3.52206e+01 4.60734e+01 -9.13158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49475e+04 -1.52099e+04 -1.26147e+05 3.13446e+04 -9.48021e+04 Temperature Pressure (bar) Constr. rmsd 2.99827e+02 -6.02854e+01 1.86622e-04 DD step 7874999 load imb.: force 19.0% Step Time Lambda 7875000 157500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10560e+03 1.23533e+04 3.95059e+01 5.39976e+01 -9.10104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47804e+04 -1.52447e+04 -1.25483e+05 3.13342e+04 -9.41489e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 -5.05654e+01 1.93573e-04 DD step 7875499 load imb.: force 18.8% Step Time Lambda 7875500 157510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03954e+03 1.22177e+04 4.52581e+01 7.13035e+01 -9.08673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42893e+04 -1.51591e+04 -1.24942e+05 3.12725e+04 -9.36693e+04 Temperature Pressure (bar) Constr. rmsd 2.99137e+02 -2.07020e+01 2.02574e-04 DD step 7875999 load imb.: force 19.3% Step Time Lambda 7876000 157520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07219e+03 1.23737e+04 3.69345e+01 5.16986e+01 -9.10233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51931e+04 -1.53726e+04 -1.26054e+05 3.16042e+04 -9.44503e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 -8.06457e+01 1.84038e-04 DD step 7876499 load imb.: force 21.1% Step Time Lambda 7876500 157530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24399e+03 1.22372e+04 3.92580e+01 4.24278e+01 -9.10278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50669e+04 -1.52776e+04 -1.25809e+05 3.15702e+04 -9.42392e+04 Temperature Pressure (bar) Constr. rmsd 3.01984e+02 -4.61247e+01 2.05644e-04 DD step 7876999 load imb.: force 22.8% Step Time Lambda 7877000 157540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97903e+03 1.24265e+04 2.29079e+01 5.36727e+01 -9.07213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51880e+04 -1.52654e+04 -1.25693e+05 3.16803e+04 -9.40122e+04 Temperature Pressure (bar) Constr. rmsd 3.03038e+02 8.08869e-01 1.98835e-04 DD step 7877499 load imb.: force 23.4% Step Time Lambda 7877500 157550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01701e+03 1.23354e+04 3.34858e+01 8.38904e+01 -9.11475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48298e+04 -1.52879e+04 -1.25795e+05 3.12590e+04 -9.45363e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 3.53420e+01 1.90397e-04 DD step 7877999 load imb.: force 18.1% Step Time Lambda 7878000 157560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94163e+03 1.22895e+04 3.09043e+01 5.39120e+01 -9.13041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47239e+04 -1.52842e+04 -1.25996e+05 3.14981e+04 -9.44981e+04 Temperature Pressure (bar) Constr. rmsd 3.01295e+02 -6.60574e+00 1.97831e-04 DD step 7878499 load imb.: force 22.1% Step Time Lambda 7878500 157570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06652e+03 1.21936e+04 4.16192e+01 4.95459e+01 -9.11948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50214e+04 -1.52874e+04 -1.26152e+05 3.12851e+04 -9.48671e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 -1.69418e+01 1.92016e-04 DD step 7878999 load imb.: force 18.1% Step Time Lambda 7879000 157580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11155e+03 1.21807e+04 4.29153e+01 6.75102e+01 -9.20077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43755e+04 -1.51634e+04 -1.26144e+05 3.16681e+04 -9.44758e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 4.75205e+01 1.91709e-04 DD step 7879499 load imb.: force 17.7% Step Time Lambda 7879500 157590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07674e+03 1.20588e+04 3.20637e+01 7.46618e+01 -9.08500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43570e+04 -1.51323e+04 -1.25097e+05 3.15470e+04 -9.35500e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 6.60522e+01 1.93370e-04 DD step 7879999 load imb.: force 16.2% Step Time Lambda 7880000 157600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81989e+03 1.20605e+04 2.84801e+01 5.85213e+01 -9.08014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47963e+04 -1.51012e+04 -1.25731e+05 3.15155e+04 -9.42160e+04 Temperature Pressure (bar) Constr. rmsd 3.01461e+02 6.86438e+01 1.90879e-04 DD step 7880499 load imb.: force 22.6% Step Time Lambda 7880500 157610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16862e+03 1.22012e+04 3.88358e+01 5.52550e+01 -9.09707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48512e+04 -1.53102e+04 -1.25668e+05 3.15088e+04 -9.41594e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 8.49519e+01 1.96244e-04 DD step 7880999 load imb.: force 18.5% Step Time Lambda 7881000 157620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95383e+03 1.22838e+04 1.76147e+01 6.33001e+01 -9.04141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49761e+04 -1.52441e+04 -1.25316e+05 3.16390e+04 -9.36767e+04 Temperature Pressure (bar) Constr. rmsd 3.02643e+02 3.04553e+01 1.86806e-04 DD step 7881499 load imb.: force 18.2% Step Time Lambda 7881500 157630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16143e+03 1.23871e+04 2.60425e+01 5.42462e+01 -9.11436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50750e+04 -1.52970e+04 -1.25887e+05 3.18640e+04 -9.40228e+04 Temperature Pressure (bar) Constr. rmsd 3.04795e+02 4.18582e+01 1.98011e-04 DD step 7881999 load imb.: force 18.6% Step Time Lambda 7882000 157640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17915e+03 1.22257e+04 5.67695e+01 6.99765e+01 -9.11632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47421e+04 -1.52668e+04 -1.25640e+05 3.14420e+04 -9.41984e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 7.94898e+01 1.92649e-04 DD step 7882499 load imb.: force 21.6% Step Time Lambda 7882500 157650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01949e+03 1.21644e+04 2.37825e+01 6.30894e+01 -9.07970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50269e+04 -1.52155e+04 -1.25769e+05 3.16384e+04 -9.41302e+04 Temperature Pressure (bar) Constr. rmsd 3.02637e+02 5.22553e+00 1.91005e-04 DD step 7882999 load imb.: force 21.4% Step Time Lambda 7883000 157660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01823e+03 1.22130e+04 3.32056e+01 4.48896e+01 -9.11601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50252e+04 -1.53180e+04 -1.26194e+05 3.11862e+04 -9.50077e+04 Temperature Pressure (bar) Constr. rmsd 2.98311e+02 -1.26273e+02 1.90746e-04 DD step 7883499 load imb.: force 23.3% Step Time Lambda 7883500 157670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03961e+03 1.23422e+04 3.96425e+01 4.65798e+01 -9.03361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51125e+04 -1.53719e+04 -1.25352e+05 3.05574e+04 -9.47950e+04 Temperature Pressure (bar) Constr. rmsd 2.92296e+02 -1.25788e+01 1.86674e-04 DD step 7883999 load imb.: force 18.3% Step Time Lambda 7884000 157680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96304e+03 1.22684e+04 4.00638e+01 4.38671e+01 -9.08734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45380e+04 -1.52116e+04 -1.25308e+05 3.10996e+04 -9.42081e+04 Temperature Pressure (bar) Constr. rmsd 2.97483e+02 -8.95326e+00 1.95154e-04 DD step 7884499 load imb.: force 20.2% Step Time Lambda 7884500 157690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16019e+03 1.21670e+04 2.39872e+01 7.37358e+01 -9.07902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43591e+04 -1.52876e+04 -1.25012e+05 3.13151e+04 -9.36969e+04 Temperature Pressure (bar) Constr. rmsd 2.99544e+02 -1.86335e+01 1.86343e-04 DD step 7884999 load imb.: force 23.9% Step Time Lambda 7885000 157700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92061e+03 1.23293e+04 3.53680e+01 6.84575e+01 -9.10579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45252e+04 -1.50799e+04 -1.25309e+05 3.10243e+04 -9.42850e+04 Temperature Pressure (bar) Constr. rmsd 2.96762e+02 3.86071e+01 1.84877e-04 DD step 7885499 load imb.: force 18.6% Step Time Lambda 7885500 157710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95810e+03 1.23703e+04 3.58080e+01 6.43737e+01 -9.06551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50315e+04 -1.53420e+04 -1.25600e+05 3.14386e+04 -9.41615e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 -2.14817e+01 1.86947e-04 DD step 7885999 load imb.: force 19.3% Step Time Lambda 7886000 157720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94162e+03 1.22003e+04 3.32220e+01 6.28436e+01 -9.10280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49307e+04 -1.51621e+04 -1.25883e+05 3.15998e+04 -9.42830e+04 Temperature Pressure (bar) Constr. rmsd 3.02268e+02 -5.36687e+01 1.91363e-04 DD step 7886499 load imb.: force 20.3% Step Time Lambda 7886500 157730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13658e+03 1.23203e+04 3.47616e+01 6.28163e+01 -9.09953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55436e+04 -1.52483e+04 -1.26233e+05 3.10190e+04 -9.52137e+04 Temperature Pressure (bar) Constr. rmsd 2.96711e+02 1.74829e+02 1.95101e-04 DD step 7886999 load imb.: force 19.4% Step Time Lambda 7887000 157740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23533e+03 1.21828e+04 3.23547e+01 7.88436e+01 -9.13405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49948e+04 -1.52851e+04 -1.26091e+05 3.07383e+04 -9.53529e+04 Temperature Pressure (bar) Constr. rmsd 2.94027e+02 -3.61953e+01 1.89130e-04 DD step 7887499 load imb.: force 21.2% Step Time Lambda 7887500 157750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24211e+03 1.23036e+04 3.62223e+01 6.34008e+01 -9.11816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48845e+04 -1.53463e+04 -1.25767e+05 3.15447e+04 -9.42225e+04 Temperature Pressure (bar) Constr. rmsd 3.01740e+02 -5.28457e+01 1.98918e-04 DD step 7887999 load imb.: force 20.5% Step Time Lambda 7888000 157760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08666e+03 1.24593e+04 2.91423e+01 4.55202e+01 -9.10831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50549e+04 -1.54132e+04 -1.25931e+05 3.15228e+04 -9.44077e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 1.99081e+01 1.99736e-04 DD step 7888499 load imb.: force 25.9% Step Time Lambda 7888500 157770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20058e+03 1.25613e+04 4.28248e+01 8.31396e+01 -9.11765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57508e+04 -1.54325e+04 -1.26472e+05 3.13442e+04 -9.51277e+04 Temperature Pressure (bar) Constr. rmsd 2.99823e+02 8.25191e+01 2.01441e-04 DD step 7888999 load imb.: force 19.4% Step Time Lambda 7889000 157780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95574e+03 1.23810e+04 4.65964e+01 8.58318e+01 -9.09041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49954e+04 -1.52955e+04 -1.25726e+05 3.12017e+04 -9.45241e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 2.60893e+01 1.85368e-04 DD step 7889499 load imb.: force 20.3% Step Time Lambda 7889500 157790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05875e+03 1.23351e+04 3.87651e+01 6.47401e+01 -9.03209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50644e+04 -1.52067e+04 -1.25095e+05 3.17905e+04 -9.33042e+04 Temperature Pressure (bar) Constr. rmsd 3.04092e+02 -2.72523e+01 2.05450e-04 DD step 7889999 load imb.: force 18.5% Step Time Lambda 7890000 157800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12576e+03 1.23246e+04 6.47446e+01 7.71969e+01 -9.09714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50910e+04 -1.53343e+04 -1.25804e+05 3.13766e+04 -9.44277e+04 Temperature Pressure (bar) Constr. rmsd 3.00132e+02 -2.52316e+01 1.95167e-04 DD step 7890499 load imb.: force 18.5% Step Time Lambda 7890500 157810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20989e+03 1.21950e+04 2.85700e+01 6.15078e+01 -9.08949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45154e+04 -1.52783e+04 -1.25194e+05 3.14890e+04 -9.37046e+04 Temperature Pressure (bar) Constr. rmsd 3.01207e+02 8.77420e+01 1.99311e-04 DD step 7890999 load imb.: force 20.6% Step Time Lambda 7891000 157820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01563e+03 1.24255e+04 2.33640e+01 4.92724e+01 -9.13986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.52657e+04 -1.26005e+05 3.21417e+04 -9.38634e+04 Temperature Pressure (bar) Constr. rmsd 3.07451e+02 6.12858e+01 2.09489e-04 DD step 7891499 load imb.: force 17.8% Step Time Lambda 7891500 157830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99446e+03 1.26430e+04 4.03048e+01 7.38176e+01 -9.06378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53267e+04 -1.53773e+04 -1.25590e+05 3.11106e+04 -9.44797e+04 Temperature Pressure (bar) Constr. rmsd 2.97588e+02 -9.36617e+01 1.97109e-04 DD step 7891999 load imb.: force 21.4% Step Time Lambda 7892000 157840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99596e+03 1.23205e+04 3.13244e+01 3.86997e+01 -9.11418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45508e+04 -1.51548e+04 -1.25461e+05 3.10727e+04 -9.43881e+04 Temperature Pressure (bar) Constr. rmsd 2.97226e+02 -1.74659e+01 1.89682e-04 DD step 7892499 load imb.: force 19.5% Step Time Lambda 7892500 157850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20534e+03 1.23092e+04 2.70305e+01 5.21083e+01 -9.10356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45010e+04 -1.52486e+04 -1.25192e+05 3.13382e+04 -9.38533e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 1.24848e+02 1.87176e-04 DD step 7892999 load imb.: force 18.7% Step Time Lambda 7893000 157860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05846e+03 1.23508e+04 4.25309e+01 5.31966e+01 -9.08572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45081e+04 -1.52262e+04 -1.25086e+05 3.14312e+04 -9.36552e+04 Temperature Pressure (bar) Constr. rmsd 3.00655e+02 -4.34693e+01 1.98782e-04 DD step 7893499 load imb.: force 19.8% Step Time Lambda 7893500 157870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12093e+03 1.23080e+04 3.31264e+01 6.03528e+01 -9.16840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47909e+04 -1.52563e+04 -1.26209e+05 3.11442e+04 -9.50645e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 -9.25921e+00 1.93235e-04 DD step 7893999 load imb.: force 20.4% Step Time Lambda 7894000 157880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94922e+03 1.21756e+04 2.96593e+01 5.37214e+01 -9.14387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45532e+04 -1.50954e+04 -1.25879e+05 3.15036e+04 -9.43756e+04 Temperature Pressure (bar) Constr. rmsd 3.01347e+02 1.77211e+00 1.91992e-04 DD step 7894499 load imb.: force 20.2% Step Time Lambda 7894500 157890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13135e+03 1.22460e+04 4.11308e+01 5.35725e+01 -9.13084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43949e+04 -1.52566e+04 -1.25488e+05 3.12894e+04 -9.41984e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 -6.34825e+01 1.97779e-04 DD step 7894999 load imb.: force 19.3% Step Time Lambda 7895000 157900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11366e+03 1.21383e+04 2.99796e+01 8.13680e+01 -9.16797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48530e+04 -1.52873e+04 -1.26457e+05 3.15222e+04 -9.49345e+04 Temperature Pressure (bar) Constr. rmsd 3.01525e+02 5.18294e+01 1.99536e-04 DD step 7895499 load imb.: force 17.6% Step Time Lambda 7895500 157910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13109e+03 1.23705e+04 3.82612e+01 5.47631e+01 -9.08346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51809e+04 -1.53593e+04 -1.25780e+05 3.13853e+04 -9.43949e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 1.24240e+01 1.98965e-04 DD step 7895999 load imb.: force 17.7% Step Time Lambda 7896000 157920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06105e+03 1.22801e+04 3.11607e+01 4.88731e+01 -9.10935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42349e+04 -1.52962e+04 -1.25203e+05 3.13042e+04 -9.38992e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 -1.31672e+02 2.04577e-04 DD step 7896499 load imb.: force 20.9% Step Time Lambda 7896500 157930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03173e+03 1.21068e+04 3.47897e+01 5.44777e+01 -9.13557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44678e+04 -1.50344e+04 -1.25630e+05 3.11765e+04 -9.44537e+04 Temperature Pressure (bar) Constr. rmsd 2.98218e+02 -3.84964e+01 2.01962e-04 DD step 7896999 load imb.: force 17.2% Step Time Lambda 7897000 157940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06031e+03 1.23702e+04 2.94142e+01 6.26637e+01 -9.14992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53019e+04 -1.52908e+04 -1.26569e+05 3.11967e+04 -9.53728e+04 Temperature Pressure (bar) Constr. rmsd 2.98411e+02 3.30535e+01 1.97940e-04 DD step 7897499 load imb.: force 19.0% Step Time Lambda 7897500 157950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01462e+03 1.23150e+04 3.35296e+01 5.70862e+01 -9.11307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50407e+04 -1.52466e+04 -1.25998e+05 3.12063e+04 -9.47915e+04 Temperature Pressure (bar) Constr. rmsd 2.98503e+02 3.64134e+01 1.93768e-04 DD step 7897999 load imb.: force 21.5% Step Time Lambda 7898000 157960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11917e+03 1.24497e+04 4.82319e+01 5.10592e+01 -9.15278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48706e+04 -1.51979e+04 -1.25928e+05 3.15097e+04 -9.44185e+04 Temperature Pressure (bar) Constr. rmsd 3.01405e+02 -1.77303e+01 1.91757e-04 DD step 7898499 load imb.: force 18.7% Step Time Lambda 7898500 157970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18377e+03 1.23152e+04 4.13759e+01 8.64389e+01 -9.13236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38694e+04 -1.51173e+04 -1.24684e+05 3.12972e+04 -9.33863e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 2.52025e+01 1.88308e-04 DD step 7898999 load imb.: force 23.7% Step Time Lambda 7899000 157980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04238e+03 1.22673e+04 3.37996e+01 6.35191e+01 -9.07970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48043e+04 -1.52036e+04 -1.25398e+05 3.15784e+04 -9.38196e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 5.75755e+01 1.90456e-04 DD step 7899499 load imb.: force 18.0% Step Time Lambda 7899500 157990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07873e+03 1.21427e+04 3.01439e+01 5.57300e+01 -9.11510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46032e+04 -1.53179e+04 -1.25765e+05 3.09176e+04 -9.48472e+04 Temperature Pressure (bar) Constr. rmsd 2.95742e+02 -7.18550e+01 1.87292e-04 DD step 7899999 load imb.: force 23.6% Step Time Lambda 7900000 158000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13621e+03 1.23035e+04 2.55342e+01 8.02017e+01 -9.15543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49533e+04 -1.51739e+04 -1.26136e+05 3.13713e+04 -9.47648e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 -6.62549e+01 1.98227e-04 DD step 7900499 load imb.: force 16.9% Step Time Lambda 7900500 158010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10212e+03 1.24289e+04 2.20814e+01 7.29313e+01 -9.07469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51507e+04 -1.53837e+04 -1.25655e+05 3.12867e+04 -9.43686e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 2.80589e+01 1.96774e-04 DD step 7900999 load imb.: force 24.7% Step Time Lambda 7901000 158020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99757e+03 1.23002e+04 2.29050e+01 5.69513e+01 -9.12820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47097e+04 -1.52627e+04 -1.25877e+05 3.13897e+04 -9.44869e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 8.30876e+00 1.96101e-04 DD step 7901499 load imb.: force 20.4% Step Time Lambda 7901500 158030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04518e+03 1.23115e+04 3.15591e+01 7.75046e+01 -9.05358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53567e+04 -1.53629e+04 -1.25790e+05 3.11908e+04 -9.45988e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 -5.02400e+01 1.94130e-04 DD step 7901999 load imb.: force 21.7% Step Time Lambda 7902000 158040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86063e+03 1.24656e+04 3.00049e+01 5.73366e+01 -9.11362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47637e+04 -1.52465e+04 -1.25733e+05 3.17300e+04 -9.40028e+04 Temperature Pressure (bar) Constr. rmsd 3.03513e+02 -9.09021e+01 1.98286e-04 DD step 7902499 load imb.: force 21.9% Step Time Lambda 7902500 158050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97327e+03 1.23267e+04 2.63090e+01 7.94816e+01 -9.13519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55069e+04 -1.51268e+04 -1.26580e+05 3.12888e+04 -9.52909e+04 Temperature Pressure (bar) Constr. rmsd 2.99293e+02 2.23722e+00 1.99681e-04 DD step 7902999 load imb.: force 23.0% Step Time Lambda 7903000 158060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77528e+03 1.23511e+04 4.56516e+01 8.33146e+01 -9.03811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53595e+04 -1.51615e+04 -1.25647e+05 3.14630e+04 -9.41837e+04 Temperature Pressure (bar) Constr. rmsd 3.00959e+02 1.39035e+02 1.84756e-04 DD step 7903499 load imb.: force 23.9% Step Time Lambda 7903500 158070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11564e+03 1.22456e+04 2.40388e+01 6.77336e+01 -9.12199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53681e+04 -1.53048e+04 -1.26440e+05 3.09623e+04 -9.54775e+04 Temperature Pressure (bar) Constr. rmsd 2.96169e+02 -2.98516e+01 1.93229e-04 DD step 7903999 load imb.: force 23.2% Step Time Lambda 7904000 158080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15537e+03 1.21852e+04 3.44729e+01 5.36486e+01 -9.12736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46612e+04 -1.51445e+04 -1.25651e+05 3.12306e+04 -9.44201e+04 Temperature Pressure (bar) Constr. rmsd 2.98736e+02 -2.73909e+01 2.08755e-04 DD step 7904499 load imb.: force 20.4% Step Time Lambda 7904500 158090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04102e+03 1.21369e+04 3.91727e+01 6.02763e+01 -9.12277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46894e+04 -1.51916e+04 -1.25831e+05 3.18742e+04 -9.39572e+04 Temperature Pressure (bar) Constr. rmsd 3.04892e+02 3.90138e+01 2.06356e-04 DD step 7904999 load imb.: force 18.5% Step Time Lambda 7905000 158100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96067e+03 1.20111e+04 1.66428e+01 8.30711e+01 -9.14247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43024e+04 -1.52833e+04 -1.25939e+05 3.11807e+04 -9.47582e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 3.11018e+00 2.00026e-04 DD step 7905499 load imb.: force 19.5% Step Time Lambda 7905500 158110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06086e+03 1.21567e+04 3.01112e+01 5.28271e+01 -9.11020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39708e+04 -1.52089e+04 -1.24981e+05 3.16528e+04 -9.33283e+04 Temperature Pressure (bar) Constr. rmsd 3.02775e+02 -7.75784e+01 1.91869e-04 DD step 7905999 load imb.: force 18.7% Step Time Lambda 7906000 158120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12546e+03 1.22187e+04 2.75939e+01 6.12403e+01 -9.09353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44994e+04 -1.52456e+04 -1.25247e+05 3.12021e+04 -9.40451e+04 Temperature Pressure (bar) Constr. rmsd 2.98463e+02 -1.53028e+01 2.06046e-04 DD step 7906499 load imb.: force 19.7% Step Time Lambda 7906500 158130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20112e+03 1.20822e+04 2.35142e+01 7.28452e+01 -9.12232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47327e+04 -1.53114e+04 -1.25888e+05 3.14333e+04 -9.44544e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 3.19586e+01 1.96616e-04 DD step 7906999 load imb.: force 21.8% Step Time Lambda 7907000 158140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13250e+03 1.21108e+04 2.33019e+01 5.77195e+01 -9.12083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45387e+04 -1.52304e+04 -1.25653e+05 3.11735e+04 -9.44796e+04 Temperature Pressure (bar) Constr. rmsd 2.98189e+02 2.78898e+01 1.89901e-04 DD step 7907499 load imb.: force 17.6% Step Time Lambda 7907500 158150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92622e+03 1.23875e+04 2.05223e+01 5.18222e+01 -9.14252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47817e+04 -1.53554e+04 -1.26176e+05 3.15383e+04 -9.46379e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 -4.94124e+01 2.00813e-04 DD step 7907999 load imb.: force 19.8% Step Time Lambda 7908000 158160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24567e+03 1.22687e+04 3.41884e+01 5.15873e+01 -9.07520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50907e+04 -1.53942e+04 -1.25637e+05 3.15994e+04 -9.40374e+04 Temperature Pressure (bar) Constr. rmsd 3.02264e+02 -2.32735e+00 2.03178e-04 DD step 7908499 load imb.: force 20.0% Step Time Lambda 7908500 158170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07412e+03 1.22128e+04 3.15840e+01 5.71312e+01 -9.11772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48435e+04 -1.51467e+04 -1.25792e+05 3.15668e+04 -9.42250e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 -7.43159e+01 2.00439e-04 DD step 7908999 load imb.: force 16.3% Step Time Lambda 7909000 158180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11742e+03 1.24278e+04 3.02464e+01 5.80802e+01 -9.10869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51302e+04 -1.53884e+04 -1.25972e+05 3.20893e+04 -9.38826e+04 Temperature Pressure (bar) Constr. rmsd 3.06950e+02 3.33254e+01 2.05840e-04 DD step 7909499 load imb.: force 21.4% Step Time Lambda 7909500 158190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37103e+03 1.22193e+04 3.45570e+01 4.43969e+01 -9.12601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53795e+04 -1.54408e+04 -1.26411e+05 3.09303e+04 -9.54808e+04 Temperature Pressure (bar) Constr. rmsd 2.95863e+02 3.28565e+01 1.82580e-04 DD step 7909999 load imb.: force 18.3% Step Time Lambda 7910000 158200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98197e+03 1.23478e+04 3.34285e+01 5.13718e+01 -9.07918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49406e+04 -1.51523e+04 -1.25470e+05 3.12116e+04 -9.42585e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 3.29586e+01 1.94272e-04 DD step 7910499 load imb.: force 19.9% Step Time Lambda 7910500 158210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00777e+03 1.24366e+04 2.54557e+01 5.66115e+01 -9.09791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48703e+04 -1.51631e+04 -1.25486e+05 3.12848e+04 -9.42014e+04 Temperature Pressure (bar) Constr. rmsd 2.99254e+02 1.96118e+01 1.85721e-04 DD step 7910999 load imb.: force 21.3% Step Time Lambda 7911000 158220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26602e+03 1.21761e+04 2.91410e+01 6.67164e+01 -9.16152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45992e+04 -1.51388e+04 -1.25815e+05 3.12196e+04 -9.45956e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 -6.05131e+01 1.92569e-04 DD step 7911499 load imb.: force 20.8% Step Time Lambda 7911500 158230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15226e+03 1.21810e+04 3.66301e+01 5.69988e+01 -9.06734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41572e+04 -1.51570e+04 -1.24561e+05 3.09730e+04 -9.35877e+04 Temperature Pressure (bar) Constr. rmsd 2.96272e+02 -3.06247e+01 1.93236e-04 DD step 7911999 load imb.: force 19.1% Step Time Lambda 7912000 158240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00043e+03 1.24860e+04 1.83039e+01 4.66638e+01 -9.13481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48710e+04 -1.53900e+04 -1.26058e+05 3.11684e+04 -9.48892e+04 Temperature Pressure (bar) Constr. rmsd 2.98141e+02 2.14379e+01 1.99134e-04 DD step 7912499 load imb.: force 22.0% Step Time Lambda 7912500 158250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85929e+03 1.23823e+04 3.03189e+01 5.82695e+01 -9.08171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46470e+04 -1.52140e+04 -1.25348e+05 3.17236e+04 -9.36243e+04 Temperature Pressure (bar) Constr. rmsd 3.03451e+02 -4.23161e+01 2.00883e-04 DD step 7912999 load imb.: force 20.7% Step Time Lambda 7913000 158260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98346e+03 1.22046e+04 2.84099e+01 7.16179e+01 -9.08152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44582e+04 -1.51911e+04 -1.25176e+05 3.13283e+04 -9.38480e+04 Temperature Pressure (bar) Constr. rmsd 2.99671e+02 6.76455e+01 1.94828e-04 DD step 7913499 load imb.: force 19.1% Step Time Lambda 7913500 158270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88693e+03 1.21463e+04 1.86208e+01 6.26226e+01 -9.09391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48750e+04 -1.52249e+04 -1.25925e+05 3.05881e+04 -9.53364e+04 Temperature Pressure (bar) Constr. rmsd 2.92591e+02 7.66507e+01 1.92935e-04 DD step 7913999 load imb.: force 18.1% Step Time Lambda 7914000 158280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01300e+03 1.23506e+04 2.19915e+01 6.76553e+01 -9.09269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52627e+04 -1.52630e+04 -1.25999e+05 3.18212e+04 -9.41782e+04 Temperature Pressure (bar) Constr. rmsd 3.04385e+02 7.87629e+01 2.02057e-04 DD step 7914499 load imb.: force 21.7% Step Time Lambda 7914500 158290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88873e+03 1.23584e+04 2.62240e+01 5.70158e+01 -9.12252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49528e+04 -1.52886e+04 -1.26136e+05 3.14628e+04 -9.46735e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 -3.18781e+01 1.96863e-04 DD step 7914999 load imb.: force 20.1% Step Time Lambda 7915000 158300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97433e+03 1.23577e+04 2.53721e+01 6.11585e+01 -9.14894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44354e+04 -1.51492e+04 -1.25655e+05 3.12573e+04 -9.43982e+04 Temperature Pressure (bar) Constr. rmsd 2.98992e+02 -4.82303e+01 1.95693e-04 DD step 7915499 load imb.: force 18.7% Step Time Lambda 7915500 158310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97512e+03 1.23816e+04 2.02304e+01 4.72035e+01 -9.09543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47215e+04 -1.53565e+04 -1.25608e+05 3.15341e+04 -9.40740e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 -6.48725e+01 1.99523e-04 DD step 7915999 load imb.: force 18.9% Step Time Lambda 7916000 158320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20774e+03 1.26541e+04 1.44556e+01 5.45355e+01 -9.11364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48904e+04 -1.54892e+04 -1.25585e+05 3.17284e+04 -9.38568e+04 Temperature Pressure (bar) Constr. rmsd 3.03498e+02 1.22368e+02 2.10448e-04 DD step 7916499 load imb.: force 19.6% Step Time Lambda 7916500 158330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27394e+03 1.22542e+04 3.51977e+01 5.81390e+01 -9.11579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47661e+04 -1.53244e+04 -1.25627e+05 3.12992e+04 -9.43277e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 8.66477e+01 1.96989e-04 DD step 7916999 load imb.: force 20.1% Step Time Lambda 7917000 158340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87303e+03 1.25821e+04 3.41399e+01 1.01551e+02 -9.07718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54439e+04 -1.54307e+04 -1.26056e+05 3.14617e+04 -9.45940e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 -1.10075e+02 1.83557e-04 DD step 7917499 load imb.: force 19.7% Step Time Lambda 7917500 158350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99127e+03 1.22052e+04 2.69682e+01 7.60838e+01 -9.07382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46503e+04 -1.51543e+04 -1.25243e+05 3.12354e+04 -9.40079e+04 Temperature Pressure (bar) Constr. rmsd 2.98782e+02 -3.33945e+01 1.93696e-04 DD step 7917999 load imb.: force 19.4% Step Time Lambda 7918000 158360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14978e+03 1.23547e+04 4.19574e+01 5.76293e+01 -9.16813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49635e+04 -1.54370e+04 -1.26478e+05 3.12926e+04 -9.51851e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 -4.06570e+01 1.94446e-04 DD step 7918499 load imb.: force 19.8% Step Time Lambda 7918500 158370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12929e+03 1.23727e+04 2.70450e+01 7.31534e+01 -9.11007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48471e+04 -1.52452e+04 -1.25591e+05 3.12439e+04 -9.43469e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 -2.89661e+01 1.87306e-04 DD step 7918999 load imb.: force 22.1% Step Time Lambda 7919000 158380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09180e+03 1.24392e+04 2.39924e+01 6.94630e+01 -9.13106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46238e+04 -1.53098e+04 -1.25620e+05 3.15840e+04 -9.40358e+04 Temperature Pressure (bar) Constr. rmsd 3.02116e+02 -1.05160e+02 2.00765e-04 DD step 7919499 load imb.: force 18.6% Step Time Lambda 7919500 158390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23456e+03 1.23048e+04 3.64965e+01 8.44138e+01 -9.08900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48269e+04 -1.52735e+04 -1.25330e+05 3.12698e+04 -9.40603e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 -8.87909e+01 1.93433e-04 DD step 7919999 load imb.: force 19.7% Step Time Lambda 7920000 158400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95076e+03 1.23118e+04 3.33514e+01 5.04670e+01 -9.12821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45518e+04 -1.51686e+04 -1.25656e+05 3.09087e+04 -9.47474e+04 Temperature Pressure (bar) Constr. rmsd 2.95657e+02 -5.23707e+01 1.85697e-04 DD step 7920499 load imb.: force 19.1% Step Time Lambda 7920500 158410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02182e+03 1.22746e+04 2.88266e+01 7.56050e+01 -9.06644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47547e+04 -1.54035e+04 -1.25422e+05 3.15776e+04 -9.38442e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 -5.48779e+01 2.00117e-04 DD step 7920999 load imb.: force 21.1% Step Time Lambda 7921000 158420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99352e+03 1.19521e+04 4.29603e+01 6.23183e+01 -9.14779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42640e+04 -1.51700e+04 -1.25861e+05 3.17201e+04 -9.41409e+04 Temperature Pressure (bar) Constr. rmsd 3.03419e+02 -8.20621e+01 1.86136e-04 DD step 7921499 load imb.: force 24.5% Step Time Lambda 7921500 158430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97759e+03 1.24399e+04 2.09363e+01 6.85777e+01 -9.12653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53760e+04 -1.53536e+04 -1.26488e+05 3.12332e+04 -9.52547e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 -4.64499e+01 1.95340e-04 DD step 7921999 load imb.: force 18.4% Step Time Lambda 7922000 158440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11944e+03 1.21283e+04 2.45140e+01 7.65373e+01 -9.06882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42067e+04 -1.50530e+04 -1.24599e+05 3.16547e+04 -9.29444e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 7.42883e+01 2.01093e-04 DD step 7922499 load imb.: force 18.7% Step Time Lambda 7922500 158450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16849e+03 1.22983e+04 2.38940e+01 4.88927e+01 -9.11645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42756e+04 -1.51410e+04 -1.25042e+05 3.19421e+04 -9.30994e+04 Temperature Pressure (bar) Constr. rmsd 3.05542e+02 -6.49037e+01 1.92738e-04 DD step 7922999 load imb.: force 20.0% Step Time Lambda 7923000 158460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05353e+03 1.23425e+04 3.12549e+01 7.07512e+01 -9.09542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46134e+04 -1.52622e+04 -1.25332e+05 3.14437e+04 -9.38881e+04 Temperature Pressure (bar) Constr. rmsd 3.00774e+02 -4.48732e+01 1.91725e-04 DD step 7923499 load imb.: force 17.7% Step Time Lambda 7923500 158470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12276e+03 1.21040e+04 2.45385e+01 6.33194e+01 -9.10057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47086e+04 -1.51851e+04 -1.25585e+05 3.11568e+04 -9.44280e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 -4.60090e+01 2.04816e-04 DD step 7923999 load imb.: force 24.0% Step Time Lambda 7924000 158480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18870e+03 1.23114e+04 3.14892e+01 6.75076e+01 -9.05066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51769e+04 -1.53577e+04 -1.25442e+05 3.15900e+04 -9.38521e+04 Temperature Pressure (bar) Constr. rmsd 3.02173e+02 5.61239e+01 1.98101e-04 DD step 7924499 load imb.: force 20.1% Step Time Lambda 7924500 158490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06619e+03 1.23851e+04 3.50463e+01 6.04441e+01 -9.11529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49958e+04 -1.53252e+04 -1.25927e+05 3.16215e+04 -9.43057e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 2.73264e+00 1.95180e-04 DD step 7924999 load imb.: force 18.4% Step Time Lambda 7925000 158500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90714e+03 1.22747e+04 3.50202e+01 5.72237e+01 -9.17793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44944e+04 -1.52048e+04 -1.26204e+05 3.16291e+04 -9.45753e+04 Temperature Pressure (bar) Constr. rmsd 3.02548e+02 -1.38118e+01 1.98127e-04 DD step 7925499 load imb.: force 21.2% Step Time Lambda 7925500 158510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06491e+03 1.23845e+04 4.19836e+01 4.29997e+01 -9.08489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51813e+04 -1.53540e+04 -1.25850e+05 3.16008e+04 -9.42489e+04 Temperature Pressure (bar) Constr. rmsd 3.02277e+02 -6.94072e+01 2.07784e-04 DD step 7925999 load imb.: force 17.6% Step Time Lambda 7926000 158520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96990e+03 1.23379e+04 4.49246e+01 7.48521e+01 -9.15300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49650e+04 -1.53161e+04 -1.26384e+05 3.12409e+04 -9.51427e+04 Temperature Pressure (bar) Constr. rmsd 2.98834e+02 5.34153e+01 1.97296e-04 DD step 7926499 load imb.: force 21.1% Step Time Lambda 7926500 158530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15645e+03 1.22708e+04 3.51900e+01 7.22342e+01 -9.07238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47684e+04 -1.52641e+04 -1.25222e+05 3.17293e+04 -9.34923e+04 Temperature Pressure (bar) Constr. rmsd 3.03506e+02 9.99979e+01 2.02529e-04 DD step 7926999 load imb.: force 24.3% Step Time Lambda 7927000 158540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18668e+03 1.23715e+04 4.51061e+01 8.25471e+01 -9.03180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54026e+04 -1.54164e+04 -1.25451e+05 3.14971e+04 -9.39541e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 5.35674e+00 2.19103e-04 DD step 7927499 load imb.: force 18.9% Step Time Lambda 7927500 158550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01236e+03 1.21532e+04 4.17725e+01 4.74380e+01 -9.16528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45724e+04 -1.51971e+04 -1.26168e+05 3.15704e+04 -9.45972e+04 Temperature Pressure (bar) Constr. rmsd 3.01986e+02 -9.52923e+01 1.89014e-04 DD step 7927999 load imb.: force 19.4% Step Time Lambda 7928000 158560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92569e+03 1.21133e+04 3.09478e+01 5.28910e+01 -9.10657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49137e+04 -1.51555e+04 -1.26012e+05 3.15319e+04 -9.44803e+04 Temperature Pressure (bar) Constr. rmsd 3.01618e+02 1.33829e+01 1.95418e-04 DD step 7928499 load imb.: force 19.5% Step Time Lambda 7928500 158570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84981e+03 1.20090e+04 2.35447e+01 5.71703e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38276e+04 -1.51522e+04 -1.25102e+05 3.14584e+04 -9.36440e+04 Temperature Pressure (bar) Constr. rmsd 3.00915e+02 2.68635e+01 2.01629e-04 DD step 7928999 load imb.: force 19.4% Step Time Lambda 7929000 158580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99824e+03 1.23676e+04 3.47570e+01 5.56648e+01 -9.07998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52690e+04 -1.52929e+04 -1.25905e+05 3.15704e+04 -9.43350e+04 Temperature Pressure (bar) Constr. rmsd 3.01986e+02 3.60722e+01 2.11784e-04 DD step 7929499 load imb.: force 19.8% Step Time Lambda 7929500 158590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00809e+03 1.21472e+04 3.24481e+01 7.79722e+01 -9.13809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48168e+04 -1.52008e+04 -1.26133e+05 3.11486e+04 -9.49843e+04 Temperature Pressure (bar) Constr. rmsd 2.97951e+02 -6.45379e+01 2.08541e-04 DD step 7929999 load imb.: force 19.2% Step Time Lambda 7930000 158600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00509e+03 1.23462e+04 4.89234e+01 5.24394e+01 -9.11148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55533e+04 -1.53390e+04 -1.26555e+05 3.14010e+04 -9.51535e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 -4.71060e+01 1.97355e-04 DD step 7930499 load imb.: force 24.2% Step Time Lambda 7930500 158610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08036e+03 1.24358e+04 2.96826e+01 5.06521e+01 -9.14786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54444e+04 -1.54225e+04 -1.26749e+05 3.10057e+04 -9.57434e+04 Temperature Pressure (bar) Constr. rmsd 2.96585e+02 2.19790e+01 1.97361e-04 DD step 7930999 load imb.: force 22.2% Step Time Lambda 7931000 158620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07062e+03 1.25071e+04 2.97501e+01 5.26839e+01 -9.12911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53497e+04 -1.55292e+04 -1.26510e+05 3.11536e+04 -9.53562e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 -2.10107e+01 1.99400e-04 DD step 7931499 load imb.: force 19.1% Step Time Lambda 7931500 158630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19743e+03 1.24272e+04 2.40498e+01 6.56022e+01 -9.12746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53396e+04 -1.55403e+04 -1.26440e+05 3.09862e+04 -9.54541e+04 Temperature Pressure (bar) Constr. rmsd 2.96398e+02 -9.35418e+00 2.05787e-04 DD step 7931999 load imb.: force 23.1% Step Time Lambda 7932000 158640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12237e+03 1.23122e+04 3.34158e+01 7.31986e+01 -9.10439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51453e+04 -1.53507e+04 -1.25999e+05 3.12170e+04 -9.47817e+04 Temperature Pressure (bar) Constr. rmsd 2.98606e+02 -4.71965e+01 1.89305e-04 DD step 7932499 load imb.: force 19.2% Step Time Lambda 7932500 158650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13748e+03 1.24651e+04 2.65582e+01 6.70204e+01 -9.11197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49327e+04 -1.53716e+04 -1.25728e+05 3.07808e+04 -9.49470e+04 Temperature Pressure (bar) Constr. rmsd 2.94434e+02 5.01093e+01 1.89669e-04 DD step 7932999 load imb.: force 19.2% Step Time Lambda 7933000 158660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92737e+03 1.21635e+04 2.79308e+01 6.81389e+01 -9.17425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45354e+04 -1.51371e+04 -1.26228e+05 3.13520e+04 -9.48760e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 -2.61780e+01 1.96141e-04 DD step 7933499 load imb.: force 21.2% Step Time Lambda 7933500 158670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05523e+03 1.22700e+04 2.38146e+01 4.38065e+01 -9.06457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47491e+04 -1.51188e+04 -1.25121e+05 3.12764e+04 -9.38444e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 -1.04656e+01 1.93599e-04 DD step 7933999 load imb.: force 19.8% Step Time Lambda 7934000 158680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93028e+03 1.23013e+04 2.88693e+01 6.57911e+01 -9.13916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46210e+04 -1.52112e+04 -1.25898e+05 3.12862e+04 -9.46113e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 3.29950e+00 1.94149e-04 DD step 7934499 load imb.: force 19.0% Step Time Lambda 7934500 158690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12092e+03 1.23615e+04 2.56296e+01 8.04976e+01 -9.07389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53409e+04 -1.54331e+04 -1.25924e+05 3.13069e+04 -9.46174e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 -1.47668e+00 1.96643e-04 DD step 7934999 load imb.: force 20.7% Step Time Lambda 7935000 158700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07239e+03 1.22872e+04 4.02220e+01 7.47465e+01 -9.10455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51152e+04 -1.52922e+04 -1.25978e+05 3.13626e+04 -9.46157e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 5.13078e+01 1.91489e-04 DD step 7935499 load imb.: force 21.9% Step Time Lambda 7935500 158710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08011e+03 1.22373e+04 3.16117e+01 6.75959e+01 -9.07783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51655e+04 -1.52983e+04 -1.25825e+05 3.13688e+04 -9.44566e+04 Temperature Pressure (bar) Constr. rmsd 3.00058e+02 7.66977e+01 1.97883e-04 DD step 7935999 load imb.: force 20.4% Step Time Lambda 7936000 158720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07844e+03 1.26651e+04 2.45169e+01 5.96991e+01 -9.12088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50683e+04 -1.53762e+04 -1.25826e+05 3.11957e+04 -9.46298e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 -1.42160e+01 1.89109e-04 DD step 7936499 load imb.: force 19.7% Step Time Lambda 7936500 158730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02778e+03 1.24773e+04 2.00059e+01 6.19761e+01 -9.10850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50375e+04 -1.53047e+04 -1.25840e+05 3.15303e+04 -9.43098e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 1.43483e+01 2.14863e-04 DD step 7936999 load imb.: force 20.4% Step Time Lambda 7937000 158740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02799e+03 1.21258e+04 4.74209e+01 7.12799e+01 -9.15894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47624e+04 -1.51075e+04 -1.26187e+05 3.15014e+04 -9.46854e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 4.76112e+01 2.01334e-04 DD step 7937499 load imb.: force 16.9% Step Time Lambda 7937500 158750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16468e+03 1.23603e+04 3.80814e+01 7.43942e+01 -9.15772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46952e+04 -1.52171e+04 -1.25852e+05 3.16495e+04 -9.42024e+04 Temperature Pressure (bar) Constr. rmsd 3.02743e+02 1.31747e+00 1.96103e-04 DD step 7937999 load imb.: force 20.5% Step Time Lambda 7938000 158760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05185e+03 1.21515e+04 3.54750e+01 5.59811e+01 -9.08393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45824e+04 -1.52277e+04 -1.25355e+05 3.10321e+04 -9.43225e+04 Temperature Pressure (bar) Constr. rmsd 2.96837e+02 -5.99180e+01 1.95550e-04 DD step 7938499 load imb.: force 19.3% Step Time Lambda 7938500 158770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12356e+03 1.24399e+04 3.30489e+01 6.01184e+01 -9.14326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52440e+04 -1.54483e+04 -1.26468e+05 3.15829e+04 -9.48853e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 -2.58769e+01 1.91683e-04 DD step 7938999 load imb.: force 16.7% Step Time Lambda 7939000 158780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93061e+03 1.19531e+04 3.41610e+01 5.30164e+01 -9.15121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47624e+04 -1.51119e+04 -1.26416e+05 3.14398e+04 -9.49757e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 2.81847e+00 2.00245e-04 DD step 7939499 load imb.: force 20.9% Step Time Lambda 7939500 158790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08635e+03 1.22310e+04 3.01200e+01 6.33175e+01 -9.13235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47538e+04 -1.52578e+04 -1.25924e+05 3.18113e+04 -9.41131e+04 Temperature Pressure (bar) Constr. rmsd 3.04290e+02 6.78295e+01 1.99576e-04 DD step 7939999 load imb.: force 16.2% Step Time Lambda 7940000 158800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06685e+03 1.22733e+04 5.11886e+01 3.70320e+01 -9.06430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42644e+04 -1.51697e+04 -1.24649e+05 3.14092e+04 -9.32396e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 -2.72144e+01 2.00032e-04 DD step 7940499 load imb.: force 21.4% Step Time Lambda 7940500 158810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91319e+03 1.24098e+04 3.18614e+01 6.87869e+01 -9.10653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50582e+04 -1.51929e+04 -1.25893e+05 3.14293e+04 -9.44634e+04 Temperature Pressure (bar) Constr. rmsd 3.00636e+02 -4.97262e+01 1.95653e-04 DD step 7940999 load imb.: force 17.6% Step Time Lambda 7941000 158820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93109e+03 1.21444e+04 3.45786e+01 5.37416e+01 -9.13006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46030e+04 -1.52370e+04 -1.25977e+05 3.12625e+04 -9.47143e+04 Temperature Pressure (bar) Constr. rmsd 2.99041e+02 -4.64418e+01 1.95596e-04 DD step 7941499 load imb.: force 17.3% Step Time Lambda 7941500 158830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31028e+03 1.24655e+04 4.00389e+01 7.71790e+01 -9.10134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52507e+04 -1.53494e+04 -1.25721e+05 3.12151e+04 -9.45054e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 6.27839e+01 1.95485e-04 DD step 7941999 load imb.: force 18.9% Step Time Lambda 7942000 158840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07669e+03 1.20156e+04 3.45295e+01 6.29087e+01 -9.13999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39879e+04 -1.49336e+04 -1.25132e+05 3.12348e+04 -9.38968e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 3.71785e+01 1.98587e-04 DD step 7942499 load imb.: force 18.4% Step Time Lambda 7942500 158850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92453e+03 1.22836e+04 1.77980e+01 6.66250e+01 -9.15075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51888e+04 -1.51862e+04 -1.26590e+05 3.20392e+04 -9.45508e+04 Temperature Pressure (bar) Constr. rmsd 3.06470e+02 9.46393e+00 2.07848e-04 DD step 7942999 load imb.: force 22.1% Step Time Lambda 7943000 158860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19048e+03 1.23604e+04 3.36455e+01 9.33786e+01 -9.15169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51165e+04 -1.53531e+04 -1.26309e+05 3.13164e+04 -9.49922e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 7.16503e+01 1.95170e-04 DD step 7943499 load imb.: force 17.7% Step Time Lambda 7943500 158870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44010e+03 1.22478e+04 3.85185e+01 5.75294e+01 -9.18911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41430e+04 -1.52221e+04 -1.25472e+05 3.13770e+04 -9.40952e+04 Temperature Pressure (bar) Constr. rmsd 3.00136e+02 -7.66994e+01 1.84734e-04 DD step 7943999 load imb.: force 19.1% Step Time Lambda 7944000 158880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13754e+03 1.23921e+04 1.69067e+01 4.79485e+01 -9.07709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50311e+04 -1.52700e+04 -1.25477e+05 3.15821e+04 -9.38953e+04 Temperature Pressure (bar) Constr. rmsd 3.02099e+02 2.46755e+01 1.96063e-04 DD step 7944499 load imb.: force 20.7% Step Time Lambda 7944500 158890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87043e+03 1.22265e+04 4.86104e+01 6.58877e+01 -9.10503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46430e+04 -1.52361e+04 -1.25718e+05 3.11798e+04 -9.45382e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 4.34482e+01 1.90451e-04 DD step 7944999 load imb.: force 21.0% Step Time Lambda 7945000 158900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95690e+03 1.23560e+04 4.26728e+01 7.25916e+01 -9.09903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50408e+04 -1.53722e+04 -1.25975e+05 3.08274e+04 -9.51478e+04 Temperature Pressure (bar) Constr. rmsd 2.94879e+02 2.45675e+00 2.03499e-04 DD step 7945499 load imb.: force 18.2% Step Time Lambda 7945500 158910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15850e+03 1.22521e+04 4.31059e+01 6.50434e+01 -9.11697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48412e+04 -1.53168e+04 -1.25809e+05 3.16329e+04 -9.41760e+04 Temperature Pressure (bar) Constr. rmsd 3.02585e+02 -2.46254e+01 1.98864e-04 DD step 7945999 load imb.: force 20.7% Step Time Lambda 7946000 158920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05996e+03 1.24423e+04 4.91820e+01 5.43540e+01 -9.14746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48252e+04 -1.53654e+04 -1.26059e+05 3.15796e+04 -9.44798e+04 Temperature Pressure (bar) Constr. rmsd 3.02074e+02 -9.24663e+00 1.88888e-04 DD step 7946499 load imb.: force 23.0% Step Time Lambda 7946500 158930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27462e+03 1.24264e+04 4.32824e+01 6.04420e+01 -9.08922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50090e+04 -1.54272e+04 -1.25524e+05 3.14752e+04 -9.40485e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 -3.86243e+01 2.00776e-04 DD step 7946999 load imb.: force 18.8% Step Time Lambda 7947000 158940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04048e+03 1.22987e+04 2.64782e+01 5.25476e+01 -9.14167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51453e+04 -1.52140e+04 -1.26358e+05 3.15166e+04 -9.48412e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 1.60694e+01 1.87456e-04 DD step 7947499 load imb.: force 20.0% Step Time Lambda 7947500 158950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08900e+03 1.25307e+04 2.61449e+01 5.24753e+01 -9.12451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50820e+04 -1.52784e+04 -1.25907e+05 3.14960e+04 -9.44112e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 -8.05952e+01 1.97154e-04 DD step 7947999 load imb.: force 17.6% Step Time Lambda 7948000 158960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00108e+03 1.23923e+04 2.50727e+01 5.55323e+01 -9.12297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46390e+04 -1.52336e+04 -1.25628e+05 3.08428e+04 -9.47856e+04 Temperature Pressure (bar) Constr. rmsd 2.95027e+02 2.45443e+01 1.89170e-04 DD step 7948499 load imb.: force 20.1% Step Time Lambda 7948500 158970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00912e+03 1.21926e+04 2.11248e+01 5.28368e+01 -9.11443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41567e+04 -1.51334e+04 -1.25159e+05 3.12755e+04 -9.38832e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 -1.17024e+02 2.08579e-04 DD step 7948999 load imb.: force 21.8% Step Time Lambda 7949000 158980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06046e+03 1.23052e+04 3.17060e+01 4.42953e+01 -9.12196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47691e+04 -1.53079e+04 -1.25855e+05 3.11427e+04 -9.47123e+04 Temperature Pressure (bar) Constr. rmsd 2.97895e+02 5.26952e+01 1.91183e-04 DD step 7949499 load imb.: force 17.5% Step Time Lambda 7949500 158990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02599e+03 1.24247e+04 3.77908e+01 6.64700e+01 -9.13193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48812e+04 -1.52298e+04 -1.25875e+05 3.09368e+04 -9.49386e+04 Temperature Pressure (bar) Constr. rmsd 2.95925e+02 -6.93405e+01 1.87753e-04 DD step 7949999 load imb.: force 20.2% Step Time Lambda 7950000 159000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02106e+03 1.23044e+04 1.85605e+01 4.23561e+01 -9.10894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47721e+04 -1.53713e+04 -1.25846e+05 3.09172e+04 -9.49293e+04 Temperature Pressure (bar) Constr. rmsd 2.95738e+02 -1.22546e+01 1.94992e-04 DD step 7950499 load imb.: force 19.7% Step Time Lambda 7950500 159010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14612e+03 1.22658e+04 2.27000e+01 6.13162e+01 -9.19180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52391e+04 -1.52783e+04 -1.26939e+05 3.15095e+04 -9.54299e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 -1.08702e+01 2.01784e-04 DD step 7950999 load imb.: force 17.8% Step Time Lambda 7951000 159020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92809e+03 1.21419e+04 3.13579e+01 5.52604e+01 -9.09909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47367e+04 -1.51674e+04 -1.25738e+05 3.14942e+04 -9.42442e+04 Temperature Pressure (bar) Constr. rmsd 3.01258e+02 1.03688e+02 1.86930e-04 DD step 7951499 load imb.: force 21.0% Step Time Lambda 7951500 159030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16835e+03 1.23264e+04 2.94512e+01 4.83128e+01 -9.13864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51421e+04 -1.53355e+04 -1.26291e+05 3.14945e+04 -9.47968e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 7.58117e+01 2.09227e-04 DD step 7951999 load imb.: force 17.6% Step Time Lambda 7952000 159040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98704e+03 1.25276e+04 2.69971e+01 6.27551e+01 -9.13139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49939e+04 -1.54546e+04 -1.26158e+05 3.09481e+04 -9.52099e+04 Temperature Pressure (bar) Constr. rmsd 2.96034e+02 -8.42496e+00 1.89955e-04 DD step 7952499 load imb.: force 20.0% Step Time Lambda 7952500 159050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00191e+03 1.21316e+04 3.24977e+01 5.06770e+01 -9.09023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44201e+04 -1.51712e+04 -1.25277e+05 3.16833e+04 -9.35937e+04 Temperature Pressure (bar) Constr. rmsd 3.03066e+02 9.11622e+00 1.94694e-04 DD step 7952999 load imb.: force 18.7% Step Time Lambda 7953000 159060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96592e+03 1.23199e+04 1.97236e+01 5.23682e+01 -9.08575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51906e+04 -1.51949e+04 -1.25885e+05 3.06377e+04 -9.52474e+04 Temperature Pressure (bar) Constr. rmsd 2.93064e+02 -1.12917e+01 2.08126e-04 DD step 7953499 load imb.: force 21.1% Step Time Lambda 7953500 159070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00690e+03 1.21331e+04 1.95132e+01 5.47795e+01 -9.13259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44337e+04 -1.52116e+04 -1.25757e+05 3.18998e+04 -9.38570e+04 Temperature Pressure (bar) Constr. rmsd 3.05138e+02 -6.36117e+01 2.03403e-04 DD step 7953999 load imb.: force 19.5% Step Time Lambda 7954000 159080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03987e+03 1.19956e+04 4.69750e+01 7.12738e+01 -9.07978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40515e+04 -1.52304e+04 -1.24926e+05 3.12086e+04 -9.37174e+04 Temperature Pressure (bar) Constr. rmsd 2.98526e+02 4.32618e+01 1.89743e-04 DD step 7954499 load imb.: force 22.1% Step Time Lambda 7954500 159090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18922e+03 1.23301e+04 2.77065e+01 6.51469e+01 -9.08150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51960e+04 -1.54264e+04 -1.25825e+05 3.18070e+04 -9.40182e+04 Temperature Pressure (bar) Constr. rmsd 3.04249e+02 2.81031e+01 2.05652e-04 DD step 7954999 load imb.: force 22.6% Step Time Lambda 7955000 159100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10470e+03 1.21661e+04 2.80579e+01 5.21713e+01 -9.15064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45308e+04 -1.52321e+04 -1.25918e+05 3.14424e+04 -9.44759e+04 Temperature Pressure (bar) Constr. rmsd 3.00762e+02 -7.22685e+01 2.05327e-04 DD step 7955499 load imb.: force 20.7% Step Time Lambda 7955500 159110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12916e+03 1.21611e+04 3.06301e+01 7.99465e+01 -9.11676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44525e+04 -1.52533e+04 -1.25472e+05 3.17094e+04 -9.37631e+04 Temperature Pressure (bar) Constr. rmsd 3.03316e+02 1.53116e+00 1.95649e-04 DD step 7955999 load imb.: force 19.4% Step Time Lambda 7956000 159120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02770e+03 1.24589e+04 2.67480e+01 7.61407e+01 -9.10538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47312e+04 -1.54237e+04 -1.25619e+05 3.12361e+04 -9.43830e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 -6.13719e+01 2.00727e-04 DD step 7956499 load imb.: force 22.2% Step Time Lambda 7956500 159130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28403e+03 1.24096e+04 4.04900e+01 8.29539e+01 -9.09833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50744e+04 -1.52818e+04 -1.25522e+05 3.12616e+04 -9.42608e+04 Temperature Pressure (bar) Constr. rmsd 2.99033e+02 -2.25745e+01 1.96268e-04 DD step 7956999 load imb.: force 19.7% Step Time Lambda 7957000 159140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93169e+03 1.23955e+04 2.97879e+01 6.12779e+01 -9.05412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48885e+04 -1.52308e+04 -1.25242e+05 3.11331e+04 -9.41091e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 -2.66675e+01 1.93290e-04 DD step 7957499 load imb.: force 19.2% Step Time Lambda 7957500 159150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34480e+03 1.21101e+04 2.28053e+01 5.83048e+01 -9.16048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44305e+04 -1.51606e+04 -1.25660e+05 3.10379e+04 -9.46220e+04 Temperature Pressure (bar) Constr. rmsd 2.96892e+02 -6.08543e+01 1.91921e-04 DD step 7957999 load imb.: force 20.2% Step Time Lambda 7958000 159160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97490e+03 1.21450e+04 3.29062e+01 4.29890e+01 -9.10041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41819e+04 -1.52821e+04 -1.25272e+05 3.17346e+04 -9.35378e+04 Temperature Pressure (bar) Constr. rmsd 3.03557e+02 -3.12376e+01 1.90799e-04 DD step 7958499 load imb.: force 20.4% Step Time Lambda 7958500 159170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12685e+03 1.24573e+04 2.67886e+01 7.38053e+01 -9.11525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50881e+04 -1.53176e+04 -1.25874e+05 3.13626e+04 -9.45109e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 4.74577e+00 1.91346e-04 DD step 7958999 load imb.: force 19.0% Step Time Lambda 7959000 159180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14739e+03 1.20890e+04 3.08440e+01 5.53279e+01 -9.13555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43557e+04 -1.50921e+04 -1.25481e+05 3.20660e+04 -9.34147e+04 Temperature Pressure (bar) Constr. rmsd 3.06727e+02 3.54013e+01 2.01333e-04 DD step 7959499 load imb.: force 19.9% Step Time Lambda 7959500 159190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96961e+03 1.24232e+04 2.94213e+01 7.41414e+01 -9.10829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51548e+04 -1.54340e+04 -1.26175e+05 3.09905e+04 -9.51847e+04 Temperature Pressure (bar) Constr. rmsd 2.96440e+02 -5.10762e+01 1.89707e-04 DD step 7959999 load imb.: force 19.1% Step Time Lambda 7960000 159200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06051e+03 1.23325e+04 3.14556e+01 6.81411e+01 -9.12087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45984e+04 -1.53803e+04 -1.25695e+05 3.16992e+04 -9.39957e+04 Temperature Pressure (bar) Constr. rmsd 3.03218e+02 5.75028e+01 1.95182e-04 DD step 7960499 load imb.: force 19.2% Step Time Lambda 7960500 159210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85626e+03 1.23839e+04 3.60187e+01 7.97704e+01 -9.07972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44725e+04 -1.53126e+04 -1.25226e+05 3.18038e+04 -9.34227e+04 Temperature Pressure (bar) Constr. rmsd 3.04219e+02 6.27101e+00 2.01131e-04 DD step 7960999 load imb.: force 19.8% Step Time Lambda 7961000 159220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96780e+03 1.22509e+04 3.28097e+01 4.79042e+01 -9.09148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48893e+04 -1.53124e+04 -1.25817e+05 3.11556e+04 -9.46614e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 3.48098e+01 1.90942e-04 DD step 7961499 load imb.: force 19.2% Step Time Lambda 7961500 159230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93746e+03 1.26501e+04 2.55468e+01 4.85479e+01 -9.08875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56646e+04 -1.54051e+04 -1.26296e+05 3.17162e+04 -9.45794e+04 Temperature Pressure (bar) Constr. rmsd 3.03381e+02 2.61242e+00 1.98145e-04 DD step 7961999 load imb.: force 19.8% Step Time Lambda 7962000 159240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22262e+03 1.20694e+04 2.98428e+01 8.11692e+01 -9.13722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43991e+04 -1.52288e+04 -1.25597e+05 3.17866e+04 -9.38104e+04 Temperature Pressure (bar) Constr. rmsd 3.04054e+02 -7.54934e+01 1.98480e-04 DD step 7962499 load imb.: force 18.7% Step Time Lambda 7962500 159250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07811e+03 1.19154e+04 2.33138e+01 6.70950e+01 -9.13797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39957e+04 -1.49439e+04 -1.25235e+05 3.15041e+04 -9.37312e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 4.99217e+01 2.03681e-04 DD step 7962999 load imb.: force 19.2% Step Time Lambda 7963000 159260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07762e+03 1.22634e+04 3.24734e+01 8.14599e+01 -9.14199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46700e+04 -1.52353e+04 -1.25870e+05 3.10181e+04 -9.48521e+04 Temperature Pressure (bar) Constr. rmsd 2.96704e+02 2.96680e+01 1.88085e-04 DD step 7963499 load imb.: force 19.4% Step Time Lambda 7963500 159270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01934e+03 1.21138e+04 2.44566e+01 4.83476e+01 -9.11180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.50959e+04 -1.25424e+05 3.11263e+04 -9.42973e+04 Temperature Pressure (bar) Constr. rmsd 2.97738e+02 -4.87186e+00 2.04637e-04 DD step 7963999 load imb.: force 20.7% Step Time Lambda 7964000 159280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22348e+03 1.25480e+04 3.82089e+01 3.93230e+01 -9.12192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50192e+04 -1.52943e+04 -1.25684e+05 3.14419e+04 -9.42418e+04 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 7.28751e+01 2.00387e-04 DD step 7964499 load imb.: force 20.6% Step Time Lambda 7964500 159290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32715e+03 1.22584e+04 2.40555e+01 4.81832e+01 -9.11842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45470e+04 -1.53314e+04 -1.25405e+05 3.12793e+04 -9.41255e+04 Temperature Pressure (bar) Constr. rmsd 2.99202e+02 -1.18643e+01 1.93281e-04 DD step 7964999 load imb.: force 17.4% Step Time Lambda 7965000 159300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16546e+03 1.23436e+04 3.01110e+01 7.59301e+01 -9.08068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51562e+04 -1.53802e+04 -1.25728e+05 3.14504e+04 -9.42778e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 -1.80260e+01 1.90396e-04 DD step 7965499 load imb.: force 18.1% Step Time Lambda 7965500 159310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10065e+03 1.25329e+04 3.12353e+01 6.50157e+01 -9.06846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48533e+04 -1.53423e+04 -1.25150e+05 3.13930e+04 -9.37574e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -8.04176e+01 1.96890e-04 DD step 7965999 load imb.: force 21.6% Step Time Lambda 7966000 159320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04324e+03 1.23468e+04 4.47997e+01 6.73077e+01 -9.14149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47858e+04 -1.53022e+04 -1.26001e+05 3.15170e+04 -9.44837e+04 Temperature Pressure (bar) Constr. rmsd 3.01475e+02 6.16888e+01 1.88067e-04 DD step 7966499 load imb.: force 19.9% Step Time Lambda 7966500 159330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14899e+03 1.23258e+04 1.69159e+01 6.85301e+01 -9.18780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45735e+04 -1.52415e+04 -1.26133e+05 3.14571e+04 -9.46756e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 2.73191e+01 2.10131e-04 DD step 7966999 load imb.: force 18.3% Step Time Lambda 7967000 159340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08675e+03 1.22955e+04 2.31384e+01 5.21845e+01 -9.15486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43367e+04 -1.52985e+04 -1.25726e+05 3.13455e+04 -9.43807e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 -1.15055e+02 2.01338e-04 DD step 7967499 load imb.: force 21.7% Step Time Lambda 7967500 159350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90845e+03 1.21147e+04 2.11819e+01 4.30613e+01 -9.09244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49123e+04 -1.51543e+04 -1.25904e+05 3.16780e+04 -9.42256e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 -6.74358e+01 1.88648e-04 DD step 7967999 load imb.: force 18.7% Step Time Lambda 7968000 159360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00040e+03 1.22735e+04 3.58869e+01 6.27979e+01 -9.10888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49336e+04 -1.53151e+04 -1.25965e+05 3.11963e+04 -9.47686e+04 Temperature Pressure (bar) Constr. rmsd 2.98407e+02 8.21433e+01 2.01104e-04 DD step 7968499 load imb.: force 21.4% Step Time Lambda 7968500 159370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06183e+03 1.22349e+04 3.16919e+01 4.93443e+01 -9.11385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44571e+04 -1.53117e+04 -1.25530e+05 3.11950e+04 -9.43345e+04 Temperature Pressure (bar) Constr. rmsd 2.98396e+02 -6.99896e+01 2.01733e-04 DD step 7968999 load imb.: force 18.0% Step Time Lambda 7969000 159380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12758e+03 1.22040e+04 2.72396e+01 5.96931e+01 -9.14293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49330e+04 -1.53488e+04 -1.26293e+05 3.20148e+04 -9.42778e+04 Temperature Pressure (bar) Constr. rmsd 3.06237e+02 4.48237e+01 2.02171e-04 DD step 7969499 load imb.: force 19.0% Step Time Lambda 7969500 159390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90487e+03 1.22863e+04 2.39417e+01 6.94447e+01 -9.11926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45665e+04 -1.53326e+04 -1.25807e+05 3.11775e+04 -9.46296e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 -4.91126e+01 1.91146e-04 DD step 7969999 load imb.: force 20.0% Step Time Lambda 7970000 159400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90255e+03 1.20078e+04 1.49298e+01 5.91429e+01 -9.11010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39703e+04 -1.50746e+04 -1.25161e+05 3.13919e+04 -9.37696e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 6.77970e+01 2.02956e-04 DD step 7970499 load imb.: force 18.0% Step Time Lambda 7970500 159410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25071e+03 1.23741e+04 1.73716e+01 7.39829e+01 -9.05785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53199e+04 -1.53123e+04 -1.25495e+05 3.19541e+04 -9.35404e+04 Temperature Pressure (bar) Constr. rmsd 3.05656e+02 5.93843e+01 2.02297e-04 DD step 7970999 load imb.: force 20.8% Step Time Lambda 7971000 159420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17484e+03 1.22544e+04 3.00657e+01 5.30212e+01 -9.12160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48641e+04 -1.52312e+04 -1.25799e+05 3.13723e+04 -9.44267e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 2.95043e+01 2.03752e-04 DD step 7971499 load imb.: force 18.4% Step Time Lambda 7971500 159430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20752e+03 1.20669e+04 2.20905e+01 6.67371e+01 -9.15185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39029e+04 -1.52845e+04 -1.25343e+05 3.10107e+04 -9.43320e+04 Temperature Pressure (bar) Constr. rmsd 2.96632e+02 -3.91991e+01 1.92771e-04 DD step 7971999 load imb.: force 20.8% Step Time Lambda 7972000 159440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00770e+03 1.24014e+04 3.52740e+01 5.87105e+01 -9.09835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48520e+04 -1.51730e+04 -1.25505e+05 3.10146e+04 -9.44907e+04 Temperature Pressure (bar) Constr. rmsd 2.96669e+02 -4.40145e+01 1.96439e-04 DD step 7972499 load imb.: force 20.2% Step Time Lambda 7972500 159450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06031e+03 1.23730e+04 2.35006e+01 6.53996e+01 -9.18206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51547e+04 -1.53172e+04 -1.26770e+05 3.09325e+04 -9.58378e+04 Temperature Pressure (bar) Constr. rmsd 2.95885e+02 -3.67485e+01 1.88943e-04 DD step 7972999 load imb.: force 21.2% Step Time Lambda 7973000 159460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15697e+03 1.20838e+04 1.84026e+01 5.41273e+01 -9.10201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44722e+04 -1.50638e+04 -1.25243e+05 3.13852e+04 -9.38575e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 -6.90247e+01 2.01232e-04 DD step 7973499 load imb.: force 23.1% Step Time Lambda 7973500 159470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08152e+03 1.22009e+04 3.39255e+01 4.88123e+01 -9.08097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49054e+04 -1.52662e+04 -1.25616e+05 3.12793e+04 -9.43368e+04 Temperature Pressure (bar) Constr. rmsd 2.99202e+02 2.26353e+01 1.99689e-04 DD step 7973999 load imb.: force 19.9% Step Time Lambda 7974000 159480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23308e+03 1.22613e+04 3.41396e+01 6.34092e+01 -9.14343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45638e+04 -1.52956e+04 -1.25702e+05 3.09158e+04 -9.47859e+04 Temperature Pressure (bar) Constr. rmsd 2.95724e+02 -2.16935e+01 1.94426e-04 DD step 7974499 load imb.: force 21.3% Step Time Lambda 7974500 159490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06083e+03 1.22396e+04 1.78550e+01 5.62891e+01 -9.14326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47540e+04 -1.53279e+04 -1.26140e+05 3.14791e+04 -9.46608e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 -6.71912e+01 1.97438e-04 DD step 7974999 load imb.: force 21.4% Step Time Lambda 7975000 159500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08909e+03 1.20393e+04 2.27214e+01 6.42380e+01 -9.13090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41526e+04 -1.51235e+04 -1.25370e+05 3.11464e+04 -9.42232e+04 Temperature Pressure (bar) Constr. rmsd 2.97931e+02 2.27023e+01 2.01817e-04 DD step 7975499 load imb.: force 22.0% Step Time Lambda 7975500 159510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89741e+03 1.22990e+04 3.10305e+01 4.02689e+01 -9.11787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43692e+04 -1.51513e+04 -1.25432e+05 3.11034e+04 -9.43281e+04 Temperature Pressure (bar) Constr. rmsd 2.97519e+02 -1.12113e+02 1.85780e-04 DD step 7975999 load imb.: force 20.9% Step Time Lambda 7976000 159520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83202e+03 1.22515e+04 4.22898e+01 5.25009e+01 -9.05653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51202e+04 -1.51687e+04 -1.25676e+05 3.10483e+04 -9.46276e+04 Temperature Pressure (bar) Constr. rmsd 2.96992e+02 -8.56231e+00 1.95191e-04 DD step 7976499 load imb.: force 21.7% Step Time Lambda 7976500 159530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01362e+03 1.21587e+04 4.52718e+01 6.51994e+01 -9.14650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46726e+04 -1.51581e+04 -1.26013e+05 3.09172e+04 -9.50958e+04 Temperature Pressure (bar) Constr. rmsd 2.95738e+02 -3.41113e+01 1.93841e-04 DD step 7976999 load imb.: force 18.3% Step Time Lambda 7977000 159540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08184e+03 1.23088e+04 2.50032e+01 4.33088e+01 -9.09403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44605e+04 -1.52842e+04 -1.25226e+05 3.14651e+04 -9.37609e+04 Temperature Pressure (bar) Constr. rmsd 3.00979e+02 4.39592e+01 1.97314e-04 DD step 7977499 load imb.: force 20.1% Step Time Lambda 7977500 159550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01372e+03 1.24232e+04 1.93443e+01 5.89133e+01 -9.12195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45979e+04 -1.52440e+04 -1.25546e+05 3.16356e+04 -9.39107e+04 Temperature Pressure (bar) Constr. rmsd 3.02610e+02 1.08161e+02 1.96567e-04 DD step 7977999 load imb.: force 20.4% Step Time Lambda 7978000 159560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31562e+03 1.24068e+04 2.55933e+01 6.95363e+01 -9.08404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54190e+04 -1.53615e+04 -1.25803e+05 3.15245e+04 -9.42787e+04 Temperature Pressure (bar) Constr. rmsd 3.01547e+02 -7.08345e+00 1.96750e-04 DD step 7978499 load imb.: force 19.9% Step Time Lambda 7978500 159570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07294e+03 1.24741e+04 2.33293e+01 5.81614e+01 -9.12330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48658e+04 -1.53888e+04 -1.25859e+05 3.15189e+04 -9.43401e+04 Temperature Pressure (bar) Constr. rmsd 3.01494e+02 -6.80713e+01 1.96063e-04 DD step 7978999 load imb.: force 18.1% Step Time Lambda 7979000 159580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10744e+03 1.24190e+04 3.93290e+01 6.69195e+01 -9.11492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51187e+04 -1.53376e+04 -1.25973e+05 3.10478e+04 -9.49250e+04 Temperature Pressure (bar) Constr. rmsd 2.96987e+02 5.40364e+01 1.84714e-04 DD step 7979499 load imb.: force 19.4% Step Time Lambda 7979500 159590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21086e+03 1.23135e+04 3.30415e+01 4.21120e+01 -9.13003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53020e+04 -1.54076e+04 -1.26410e+05 3.13080e+04 -9.51025e+04 Temperature Pressure (bar) Constr. rmsd 2.99476e+02 -3.33400e+01 1.96266e-04 DD step 7979999 load imb.: force 20.1% Step Time Lambda 7980000 159600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87956e+03 1.22449e+04 2.69244e+01 4.72444e+01 -9.12392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46820e+04 -1.51408e+04 -1.25863e+05 3.13848e+04 -9.44786e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 1.89777e+01 1.92908e-04 DD step 7980499 load imb.: force 17.3% Step Time Lambda 7980500 159610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92084e+03 1.21745e+04 2.15408e+01 6.12606e+01 -9.10261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42060e+04 -1.52643e+04 -1.25318e+05 3.14616e+04 -9.38567e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 -4.39658e+01 1.96917e-04 DD step 7980999 load imb.: force 17.0% Step Time Lambda 7981000 159620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06292e+03 1.23606e+04 3.71027e+01 9.05295e+01 -9.12548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49818e+04 -1.52652e+04 -1.25951e+05 3.11614e+04 -9.47893e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 -6.13586e+01 1.86357e-04 DD step 7981499 load imb.: force 19.1% Step Time Lambda 7981500 159630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21930e+03 1.20728e+04 4.37863e+01 8.63806e+01 -9.15433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43268e+04 -1.52857e+04 -1.25734e+05 3.14858e+04 -9.42477e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 3.23740e+01 1.87121e-04 DD step 7981999 load imb.: force 19.1% Step Time Lambda 7982000 159640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01686e+03 1.22796e+04 6.88662e+01 7.58680e+01 -9.09788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50440e+04 -1.53180e+04 -1.25900e+05 3.15821e+04 -9.43175e+04 Temperature Pressure (bar) Constr. rmsd 3.02098e+02 -2.33363e+01 2.05965e-04 DD step 7982499 load imb.: force 19.5% Step Time Lambda 7982500 159650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12202e+03 1.21360e+04 3.06668e+01 4.88311e+01 -9.15122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45422e+04 -1.51442e+04 -1.25861e+05 3.12777e+04 -9.45834e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 -8.80307e+01 1.94215e-04 DD step 7982999 load imb.: force 19.9% Step Time Lambda 7983000 159660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28952e+03 1.23220e+04 3.14098e+01 9.65790e+01 -9.20457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45990e+04 -1.52896e+04 -1.26195e+05 3.18789e+04 -9.43158e+04 Temperature Pressure (bar) Constr. rmsd 3.04937e+02 -4.91428e+01 2.10735e-04 DD step 7983499 load imb.: force 20.7% Step Time Lambda 7983500 159670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16127e+03 1.22045e+04 3.59168e+01 7.76312e+01 -9.06285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50292e+04 -1.53716e+04 -1.25550e+05 3.14006e+04 -9.41495e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 9.17430e+01 1.91487e-04 DD step 7983999 load imb.: force 17.9% Step Time Lambda 7984000 159680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21617e+03 1.21177e+04 2.84965e+01 6.87981e+01 -9.10851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46055e+04 -1.52392e+04 -1.25499e+05 3.15816e+04 -9.39171e+04 Temperature Pressure (bar) Constr. rmsd 3.02093e+02 3.58873e+01 1.94819e-04 DD step 7984499 load imb.: force 20.1% Step Time Lambda 7984500 159690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09781e+03 1.22250e+04 2.35493e+01 3.74795e+01 -9.04441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45472e+04 -1.53308e+04 -1.24938e+05 3.15772e+04 -9.33609e+04 Temperature Pressure (bar) Constr. rmsd 3.02051e+02 5.89308e+01 1.94078e-04 DD step 7984999 load imb.: force 18.3% Step Time Lambda 7985000 159700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11732e+03 1.22857e+04 2.98941e+01 9.36774e+01 -9.12320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44691e+04 -1.51941e+04 -1.25369e+05 3.14733e+04 -9.38952e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 6.36416e+01 1.93085e-04 DD step 7985499 load imb.: force 18.7% Step Time Lambda 7985500 159710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13447e+03 1.24480e+04 4.66852e+01 9.11303e+01 -9.13457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50627e+04 -1.52837e+04 -1.25972e+05 3.17597e+04 -9.42122e+04 Temperature Pressure (bar) Constr. rmsd 3.03797e+02 1.41559e+01 1.97550e-04 DD step 7985999 load imb.: force 23.4% Step Time Lambda 7986000 159720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02094e+03 1.22356e+04 5.03901e+01 6.24220e+01 -9.17936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47727e+04 -1.52538e+04 -1.26451e+05 3.15847e+04 -9.48660e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 -6.76875e+00 1.85215e-04 DD step 7986499 load imb.: force 20.1% Step Time Lambda 7986500 159730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08629e+03 1.21633e+04 3.67046e+01 5.37579e+01 -9.10624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48093e+04 -1.52440e+04 -1.25776e+05 3.13305e+04 -9.44452e+04 Temperature Pressure (bar) Constr. rmsd 2.99691e+02 -4.75941e+01 2.04789e-04 DD step 7986999 load imb.: force 20.5% Step Time Lambda 7987000 159740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09881e+03 1.21582e+04 1.85771e+01 9.42609e+01 -9.06916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48759e+04 -1.51975e+04 -1.25395e+05 3.14327e+04 -9.39625e+04 Temperature Pressure (bar) Constr. rmsd 3.00669e+02 1.05418e+02 1.92274e-04 DD step 7987499 load imb.: force 19.7% Step Time Lambda 7987500 159750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11882e+03 1.24749e+04 3.64269e+01 5.47018e+01 -9.13056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50274e+04 -1.53660e+04 -1.26014e+05 3.15202e+04 -9.44939e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 -8.02582e+01 1.90929e-04 DD step 7987999 load imb.: force 19.2% Step Time Lambda 7988000 159760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01873e+03 1.20956e+04 4.31123e+01 5.47763e+01 -9.10401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48416e+04 -1.52699e+04 -1.25939e+05 3.20288e+04 -9.39105e+04 Temperature Pressure (bar) Constr. rmsd 3.06372e+02 5.29424e+01 2.02990e-04 DD step 7988499 load imb.: force 20.0% Step Time Lambda 7988500 159770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80558e+03 1.21614e+04 3.30680e+01 5.77115e+01 -9.18227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46073e+04 -1.51379e+04 -1.26510e+05 3.15818e+04 -9.49284e+04 Temperature Pressure (bar) Constr. rmsd 3.02095e+02 -1.76727e+01 1.88572e-04 DD step 7988999 load imb.: force 24.0% Step Time Lambda 7989000 159780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05167e+03 1.22824e+04 4.33729e+01 4.75899e+01 -9.09994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48713e+04 -1.52702e+04 -1.25716e+05 3.15843e+04 -9.41316e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 4.23178e+01 2.09176e-04 DD step 7989499 load imb.: force 23.4% Step Time Lambda 7989500 159790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01858e+03 1.24595e+04 4.91109e+01 9.13798e+01 -9.07736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53102e+04 -1.54948e+04 -1.25960e+05 3.13599e+04 -9.46000e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 3.49330e+01 1.94820e-04 DD step 7989999 load imb.: force 20.8% Step Time Lambda 7990000 159800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15770e+03 1.21967e+04 3.62417e+01 7.31165e+01 -9.13581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48895e+04 -1.53109e+04 -1.26095e+05 3.14422e+04 -9.46526e+04 Temperature Pressure (bar) Constr. rmsd 3.00760e+02 5.79116e+01 2.00798e-04 DD step 7990499 load imb.: force 17.1% Step Time Lambda 7990500 159810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12453e+03 1.21323e+04 4.23313e+01 8.08690e+01 -9.13493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48673e+04 -1.51723e+04 -1.26009e+05 3.17173e+04 -9.42915e+04 Temperature Pressure (bar) Constr. rmsd 3.03392e+02 1.35470e-01 1.93824e-04 DD step 7990999 load imb.: force 16.5% Step Time Lambda 7991000 159820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02367e+03 1.23149e+04 5.43062e+01 7.47655e+01 -9.11695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46264e+04 -1.53051e+04 -1.25633e+05 3.13874e+04 -9.42459e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 3.50152e+01 1.90746e-04 DD step 7991499 load imb.: force 19.9% Step Time Lambda 7991500 159830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99676e+03 1.22803e+04 5.09156e+01 8.52100e+01 -9.09311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44167e+04 -1.52111e+04 -1.25146e+05 3.11072e+04 -9.40385e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 -3.88322e+01 1.91480e-04 DD step 7991999 load imb.: force 19.1% Step Time Lambda 7992000 159840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99885e+03 1.22583e+04 2.65972e+01 8.59992e+01 -9.12911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49424e+04 -1.51474e+04 -1.26011e+05 3.15056e+04 -9.45055e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 4.66764e+01 1.92223e-04 DD step 7992499 load imb.: force 20.5% Step Time Lambda 7992500 159850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09031e+03 1.21784e+04 2.72384e+01 5.05802e+01 -9.13267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45724e+04 -1.53118e+04 -1.25864e+05 3.17071e+04 -9.41572e+04 Temperature Pressure (bar) Constr. rmsd 3.03294e+02 -2.60305e+01 2.04490e-04 DD step 7992999 load imb.: force 18.2% Step Time Lambda 7993000 159860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14016e+03 1.22138e+04 3.37243e+01 6.21465e+01 -9.07797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45385e+04 -1.52577e+04 -1.25126e+05 3.17029e+04 -9.34233e+04 Temperature Pressure (bar) Constr. rmsd 3.03254e+02 -9.30563e+01 1.94597e-04 DD step 7993499 load imb.: force 18.6% Step Time Lambda 7993500 159870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06889e+03 1.21355e+04 2.93587e+01 8.24269e+01 -9.11810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40663e+04 -1.52532e+04 -1.25184e+05 3.12462e+04 -9.39381e+04 Temperature Pressure (bar) Constr. rmsd 2.98885e+02 -7.51453e+01 2.02528e-04 DD step 7993999 load imb.: force 21.5% Step Time Lambda 7994000 159880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96367e+03 1.22337e+04 4.32784e+01 7.27032e+01 -9.10449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.52579e+04 -1.25727e+05 3.11302e+04 -9.45967e+04 Temperature Pressure (bar) Constr. rmsd 2.97775e+02 1.16130e+02 1.87922e-04 DD step 7994499 load imb.: force 21.1% Step Time Lambda 7994500 159890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96800e+03 1.24017e+04 5.23677e+01 5.45798e+01 -9.17626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47952e+04 -1.53979e+04 -1.26479e+05 3.12157e+04 -9.52634e+04 Temperature Pressure (bar) Constr. rmsd 2.98594e+02 -1.18959e+01 2.01216e-04 DD step 7994999 load imb.: force 18.2% Step Time Lambda 7995000 159900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13600e+03 1.21905e+04 2.74359e+01 6.19294e+01 -9.06748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51833e+04 -1.53302e+04 -1.25772e+05 3.14800e+04 -9.42925e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 -3.50359e+00 1.90304e-04 DD step 7995499 load imb.: force 19.5% Step Time Lambda 7995500 159910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21432e+03 1.22669e+04 2.71661e+01 8.65576e+01 -9.14211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49681e+04 -1.54445e+04 -1.26239e+05 3.10998e+04 -9.51389e+04 Temperature Pressure (bar) Constr. rmsd 2.97485e+02 3.55097e+01 1.96716e-04 DD step 7995999 load imb.: force 20.6% Step Time Lambda 7996000 159920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14857e+03 1.22072e+04 1.97496e+01 7.55288e+01 -9.09935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44801e+04 -1.52763e+04 -1.25299e+05 3.10430e+04 -9.42557e+04 Temperature Pressure (bar) Constr. rmsd 2.96942e+02 1.02056e+01 1.93044e-04 DD step 7996499 load imb.: force 20.5% Step Time Lambda 7996500 159930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07954e+03 1.23870e+04 2.94115e+01 6.21831e+01 -9.10996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52221e+04 -1.54186e+04 -1.26182e+05 3.13602e+04 -9.48220e+04 Temperature Pressure (bar) Constr. rmsd 2.99976e+02 3.75134e+01 1.98634e-04 DD step 7996999 load imb.: force 20.4% Step Time Lambda 7997000 159940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05846e+03 1.22775e+04 2.75684e+01 4.39431e+01 -9.09482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49049e+04 -1.52900e+04 -1.25736e+05 3.18135e+04 -9.39222e+04 Temperature Pressure (bar) Constr. rmsd 3.04312e+02 1.14259e+02 2.00617e-04 DD step 7997499 load imb.: force 18.4% Step Time Lambda 7997500 159950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27750e+03 1.22865e+04 2.43271e+01 6.77534e+01 -9.15017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50454e+04 -1.54546e+04 -1.26346e+05 3.17068e+04 -9.46389e+04 Temperature Pressure (bar) Constr. rmsd 3.03291e+02 -6.16322e+01 2.02106e-04 DD step 7997999 load imb.: force 19.4% Step Time Lambda 7998000 159960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15867e+03 1.20630e+04 2.24220e+01 5.62183e+01 -9.13877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47367e+04 -1.53130e+04 -1.26137e+05 3.14641e+04 -9.46730e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 3.38953e+01 1.97394e-04 DD step 7998499 load imb.: force 21.9% Step Time Lambda 7998500 159970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13871e+03 1.22931e+04 4.80035e+01 4.56046e+01 -9.21948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44512e+04 -1.54215e+04 -1.26542e+05 3.11864e+04 -9.53557e+04 Temperature Pressure (bar) Constr. rmsd 2.98313e+02 -1.14993e+01 1.98690e-04 DD step 7998999 load imb.: force 19.3% Step Time Lambda 7999000 159980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02524e+03 1.22204e+04 3.01288e+01 5.80822e+01 -9.06980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45646e+04 -1.51787e+04 -1.25107e+05 3.10835e+04 -9.40239e+04 Temperature Pressure (bar) Constr. rmsd 2.97329e+02 -7.44083e-01 2.01561e-04 DD step 7999499 load imb.: force 19.8% Step Time Lambda 7999500 159990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09141e+03 1.22314e+04 2.25233e+01 7.61734e+01 -9.09879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48537e+04 -1.51886e+04 -1.25609e+05 3.15002e+04 -9.41085e+04 Temperature Pressure (bar) Constr. rmsd 3.01315e+02 2.32258e+01 1.98930e-04 DD step 7999999 load imb.: force 19.9% Step Time Lambda 8000000 160000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07940e+03 1.22998e+04 3.90021e+01 6.69900e+01 -9.14078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44258e+04 -1.52856e+04 -1.25634e+05 3.15702e+04 -9.40639e+04 Temperature Pressure (bar) Constr. rmsd 3.01984e+02 -4.23262e+01 1.83527e-04 DD step 8000499 load imb.: force 19.5% Step Time Lambda 8000500 160010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18108e+03 1.25258e+04 4.37072e+01 7.09913e+01 -9.12174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49839e+04 -1.54585e+04 -1.25838e+05 3.15156e+04 -9.43228e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 1.35615e+02 2.03973e-04 DD step 8000999 load imb.: force 19.3% Step Time Lambda 8001000 160020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17205e+03 1.21964e+04 2.89764e+01 7.81728e+01 -9.11191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47583e+04 -1.53023e+04 -1.25704e+05 3.14806e+04 -9.42235e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 -3.96142e+01 1.94039e-04 DD step 8001499 load imb.: force 19.2% Step Time Lambda 8001500 160030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98285e+03 1.23224e+04 4.96144e+01 6.08708e+01 -9.12565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50231e+04 -1.53261e+04 -1.26190e+05 3.11673e+04 -9.50228e+04 Temperature Pressure (bar) Constr. rmsd 2.98130e+02 -7.07306e+00 1.98026e-04 DD step 8001999 load imb.: force 17.8% Step Time Lambda 8002000 160040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17234e+03 1.24709e+04 1.91686e+01 6.88867e+01 -9.12621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49822e+04 -1.54128e+04 -1.25926e+05 3.17218e+04 -9.42040e+04 Temperature Pressure (bar) Constr. rmsd 3.03434e+02 -7.77920e+01 1.92264e-04 DD step 8002499 load imb.: force 22.9% Step Time Lambda 8002500 160050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13751e+03 1.22638e+04 2.85240e+01 7.88167e+01 -9.11249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49260e+04 -1.52565e+04 -1.25799e+05 3.15431e+04 -9.42556e+04 Temperature Pressure (bar) Constr. rmsd 3.01725e+02 -3.64866e+01 2.11454e-04 DD step 8002999 load imb.: force 22.8% Step Time Lambda 8003000 160060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19741e+03 1.22198e+04 3.61343e+01 6.30947e+01 -9.10494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46183e+04 -1.53067e+04 -1.25458e+05 3.16335e+04 -9.38244e+04 Temperature Pressure (bar) Constr. rmsd 3.02590e+02 8.21277e+00 1.89676e-04 DD step 8003499 load imb.: force 20.3% Step Time Lambda 8003500 160070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06837e+03 1.23153e+04 4.01198e+01 5.68760e+01 -9.09792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53025e+04 -1.54133e+04 -1.26214e+05 3.10251e+04 -9.51893e+04 Temperature Pressure (bar) Constr. rmsd 2.96770e+02 5.33283e+01 2.01532e-04 DD step 8003999 load imb.: force 20.5% Step Time Lambda 8004000 160080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07697e+03 1.21875e+04 4.72173e+01 7.41131e+01 -9.09723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48230e+04 -1.53640e+04 -1.25773e+05 3.15695e+04 -9.42040e+04 Temperature Pressure (bar) Constr. rmsd 3.01978e+02 -1.66460e+01 1.86145e-04 DD step 8004499 load imb.: force 17.3% Step Time Lambda 8004500 160090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89781e+03 1.22825e+04 4.10773e+01 7.83127e+01 -9.10656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53476e+04 -1.52225e+04 -1.26336e+05 3.13198e+04 -9.50162e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 3.64355e+01 2.02984e-04 DD step 8004999 load imb.: force 18.6% Step Time Lambda 8005000 160100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07827e+03 1.22056e+04 3.27345e+01 5.55296e+01 -9.08805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48743e+04 -1.52343e+04 -1.25617e+05 3.16716e+04 -9.39453e+04 Temperature Pressure (bar) Constr. rmsd 3.02955e+02 -1.17235e+02 1.92711e-04 DD step 8005499 load imb.: force 21.8% Step Time Lambda 8005500 160110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35216e+03 1.23396e+04 2.31163e+01 5.22638e+01 -9.13142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51266e+04 -1.54853e+04 -1.26159e+05 3.09534e+04 -9.52055e+04 Temperature Pressure (bar) Constr. rmsd 2.96085e+02 3.08191e+01 2.06923e-04 DD step 8005999 load imb.: force 18.2% Step Time Lambda 8006000 160120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21289e+03 1.21883e+04 2.99277e+01 5.97619e+01 -9.13716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51326e+04 -1.53135e+04 -1.26327e+05 3.07855e+04 -9.55414e+04 Temperature Pressure (bar) Constr. rmsd 2.94478e+02 7.08915e+01 1.80896e-04 DD step 8006499 load imb.: force 20.1% Step Time Lambda 8006500 160130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01922e+03 1.22800e+04 2.62513e+01 7.63104e+01 -9.14975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45225e+04 -1.52592e+04 -1.25877e+05 3.14151e+04 -9.44622e+04 Temperature Pressure (bar) Constr. rmsd 3.00500e+02 8.38432e+00 1.86615e-04 DD step 8006999 load imb.: force 18.2% Step Time Lambda 8007000 160140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95799e+03 1.21526e+04 4.51752e+01 4.66238e+01 -9.08736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43219e+04 -1.52193e+04 -1.25212e+05 3.13387e+04 -9.38738e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 -5.61709e+01 1.95821e-04 DD step 8007499 load imb.: force 20.0% Step Time Lambda 8007500 160150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13772e+03 1.23621e+04 5.42713e+01 5.71195e+01 -9.12917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46421e+04 -1.54262e+04 -1.25749e+05 3.21003e+04 -9.36485e+04 Temperature Pressure (bar) Constr. rmsd 3.07055e+02 1.80249e+01 2.01505e-04 DD step 8007999 load imb.: force 17.0% Step Time Lambda 8008000 160160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26636e+03 1.22338e+04 2.84238e+01 5.76972e+01 -9.16331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45446e+04 -1.54413e+04 -1.26033e+05 3.14862e+04 -9.45466e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 3.73617e+00 2.02737e-04 DD step 8008499 load imb.: force 19.8% Step Time Lambda 8008500 160170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13255e+03 1.23947e+04 2.18198e+01 6.32974e+01 -9.09671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42464e+04 -1.53192e+04 -1.24920e+05 3.13521e+04 -9.35681e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 -3.85723e+01 2.02471e-04 DD step 8008999 load imb.: force 23.7% Step Time Lambda 8009000 160180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09906e+03 1.21551e+04 2.30781e+01 6.09501e+01 -9.10520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46180e+04 -1.51563e+04 -1.25488e+05 3.13132e+04 -9.41750e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 3.29535e+01 2.03946e-04 DD step 8009499 load imb.: force 20.7% Step Time Lambda 8009500 160190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08520e+03 1.22502e+04 3.27848e+01 7.01246e+01 -9.14028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45679e+04 -1.51278e+04 -1.25660e+05 3.08934e+04 -9.47668e+04 Temperature Pressure (bar) Constr. rmsd 2.95510e+02 -1.38045e+01 1.84434e-04 DD step 8009999 load imb.: force 22.1% Step Time Lambda 8010000 160200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23078e+03 1.23330e+04 3.61276e+01 7.13786e+01 -9.12738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54808e+04 -1.53201e+04 -1.26403e+05 3.11486e+04 -9.52549e+04 Temperature Pressure (bar) Constr. rmsd 2.97951e+02 1.09609e+02 1.85412e-04 DD step 8010499 load imb.: force 21.4% Step Time Lambda 8010500 160210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06676e+03 1.22426e+04 4.03813e+01 5.75515e+01 -9.07421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46786e+04 -1.52207e+04 -1.25234e+05 3.05617e+04 -9.46725e+04 Temperature Pressure (bar) Constr. rmsd 2.92338e+02 -3.63256e+01 1.97707e-04 DD step 8010999 load imb.: force 21.7% Step Time Lambda 8011000 160220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03356e+03 1.20207e+04 4.96754e+01 6.95098e+01 -9.14838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42583e+04 -1.51463e+04 -1.25715e+05 3.12722e+04 -9.44428e+04 Temperature Pressure (bar) Constr. rmsd 2.99134e+02 2.04269e+01 1.93427e-04 DD step 8011499 load imb.: force 23.4% Step Time Lambda 8011500 160230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08602e+03 1.21782e+04 3.97613e+01 7.44753e+01 -9.16461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39744e+04 -1.51511e+04 -1.25393e+05 3.13194e+04 -9.40738e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 5.07779e+01 2.02397e-04 DD step 8011999 load imb.: force 16.9% Step Time Lambda 8012000 160240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22270e+03 1.22596e+04 4.78205e+01 3.89804e+01 -9.13831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45734e+04 -1.53630e+04 -1.25750e+05 3.15489e+04 -9.42014e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 -1.39043e+01 2.08058e-04 DD step 8012499 load imb.: force 19.9% Step Time Lambda 8012500 160250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93560e+03 1.22079e+04 3.06645e+01 6.00053e+01 -9.09165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46533e+04 -1.52367e+04 -1.25572e+05 3.17422e+04 -9.38301e+04 Temperature Pressure (bar) Constr. rmsd 3.03630e+02 -5.87794e+01 1.97799e-04 DD step 8012999 load imb.: force 17.9% Step Time Lambda 8013000 160260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18895e+03 1.22535e+04 2.44991e+01 4.18610e+01 -9.13305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43826e+04 -1.53569e+04 -1.25561e+05 3.18821e+04 -9.36791e+04 Temperature Pressure (bar) Constr. rmsd 3.04968e+02 -5.31283e+01 2.06106e-04 DD step 8013499 load imb.: force 17.0% Step Time Lambda 8013500 160270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22206e+03 1.24042e+04 2.04268e+01 6.25281e+01 -9.13234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53349e+04 -1.54734e+04 -1.26422e+05 3.10817e+04 -9.53408e+04 Temperature Pressure (bar) Constr. rmsd 2.97312e+02 -2.59601e+01 1.93885e-04 DD step 8013999 load imb.: force 18.2% Step Time Lambda 8014000 160280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20995e+03 1.22476e+04 3.34527e+01 6.50276e+01 -9.14880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49754e+04 -1.53878e+04 -1.26295e+05 3.10866e+04 -9.52086e+04 Temperature Pressure (bar) Constr. rmsd 2.97359e+02 -2.16486e+01 1.91011e-04 DD step 8014499 load imb.: force 18.6% Step Time Lambda 8014500 160290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00871e+03 1.24062e+04 2.71393e+01 5.92653e+01 -9.11110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50032e+04 -1.53588e+04 -1.25972e+05 3.13844e+04 -9.45873e+04 Temperature Pressure (bar) Constr. rmsd 3.00207e+02 -7.29878e+00 2.08903e-04 DD step 8014999 load imb.: force 19.7% Step Time Lambda 8015000 160300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01469e+03 1.23332e+04 4.27908e+01 5.67681e+01 -9.13640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45406e+04 -1.54849e+04 -1.25942e+05 3.18630e+04 -9.40791e+04 Temperature Pressure (bar) Constr. rmsd 3.04785e+02 -2.79840e+01 1.95939e-04 DD step 8015499 load imb.: force 20.8% Step Time Lambda 8015500 160310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07996e+03 1.22359e+04 4.90932e+01 5.85697e+01 -9.10596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47483e+04 -1.53219e+04 -1.25706e+05 3.09471e+04 -9.47591e+04 Temperature Pressure (bar) Constr. rmsd 2.96024e+02 5.04033e+01 1.95446e-04 DD step 8015999 load imb.: force 21.2% Step Time Lambda 8016000 160320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05377e+03 1.24133e+04 2.85457e+01 7.70626e+01 -9.16767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49608e+04 -1.53795e+04 -1.26444e+05 3.12050e+04 -9.52393e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 -2.47263e+01 1.99873e-04 DD step 8016499 load imb.: force 17.0% Step Time Lambda 8016500 160330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03102e+03 1.22253e+04 3.72342e+01 7.91656e+01 -9.11673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48141e+04 -1.53158e+04 -1.25924e+05 3.14154e+04 -9.45090e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 1.58161e+01 2.06962e-04 DD step 8016999 load imb.: force 18.8% Step Time Lambda 8017000 160340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10648e+03 1.22539e+04 2.88138e+01 7.84145e+01 -9.12385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42689e+04 -1.52458e+04 -1.25286e+05 3.20035e+04 -9.32821e+04 Temperature Pressure (bar) Constr. rmsd 3.06129e+02 -1.23127e+02 1.94484e-04 DD step 8017499 load imb.: force 18.3% Step Time Lambda 8017500 160350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11256e+03 1.24229e+04 2.07358e+01 6.66323e+01 -9.09928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48026e+04 -1.53969e+04 -1.25569e+05 3.13556e+04 -9.42138e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 -8.75547e+01 2.03983e-04 DD step 8017999 load imb.: force 18.9% Step Time Lambda 8018000 160360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87090e+03 1.22061e+04 3.21353e+01 7.51039e+01 -9.10079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50014e+04 -1.52189e+04 -1.26044e+05 3.15173e+04 -9.45266e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 8.97721e+00 2.09437e-04 DD step 8018499 load imb.: force 21.0% Step Time Lambda 8018500 160370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11527e+03 1.22966e+04 2.95715e+01 6.76275e+01 -9.14570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48612e+04 -1.52619e+04 -1.26071e+05 3.15637e+04 -9.45073e+04 Temperature Pressure (bar) Constr. rmsd 3.01922e+02 4.30106e+01 2.08692e-04 DD step 8018999 load imb.: force 20.5% Step Time Lambda 8019000 160380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95518e+03 1.23284e+04 2.74299e+01 6.24657e+01 -9.07449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54293e+04 -1.52976e+04 -1.26098e+05 3.18549e+04 -9.42434e+04 Temperature Pressure (bar) Constr. rmsd 3.04708e+02 -3.79415e+01 1.96453e-04 DD step 8019499 load imb.: force 19.0% Step Time Lambda 8019500 160390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05526e+03 1.22739e+04 3.68606e+01 4.99090e+01 -9.07515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47829e+04 -1.53476e+04 -1.25466e+05 3.15132e+04 -9.39529e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 -3.60091e+01 1.93417e-04 DD step 8019999 load imb.: force 16.7% Step Time Lambda 8020000 160400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12585e+03 1.20880e+04 2.90537e+01 5.33067e+01 -9.08768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53202e+04 -1.52607e+04 -1.26162e+05 3.15190e+04 -9.46426e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 -1.39230e+01 1.94940e-04 DD step 8020499 load imb.: force 20.3% Step Time Lambda 8020500 160410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01036e+03 1.21294e+04 1.70485e+01 5.89074e+01 -9.14320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45258e+04 -1.52163e+04 -1.25958e+05 3.16403e+04 -9.43181e+04 Temperature Pressure (bar) Constr. rmsd 3.02655e+02 3.71806e+01 1.92689e-04 DD step 8020999 load imb.: force 21.0% Step Time Lambda 8021000 160420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22849e+03 1.21858e+04 1.61665e+01 5.27327e+01 -9.15782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46794e+04 -1.51899e+04 -1.25964e+05 3.16491e+04 -9.43152e+04 Temperature Pressure (bar) Constr. rmsd 3.02739e+02 3.70215e+01 1.98984e-04 DD step 8021499 load imb.: force 18.3% Step Time Lambda 8021500 160430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17993e+03 1.21972e+04 4.17704e+01 5.04813e+01 -9.10634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52208e+04 -1.53277e+04 -1.26142e+05 3.18306e+04 -9.43118e+04 Temperature Pressure (bar) Constr. rmsd 3.04475e+02 7.04369e+01 2.11297e-04 DD step 8021999 load imb.: force 19.3% Step Time Lambda 8022000 160440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05928e+03 1.22910e+04 3.37843e+01 5.10444e+01 -9.15374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47165e+04 -1.53137e+04 -1.26132e+05 3.14537e+04 -9.46787e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 -9.86303e+00 1.91859e-04 DD step 8022499 load imb.: force 19.0% Step Time Lambda 8022500 160450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16830e+03 1.20755e+04 3.19035e+01 7.37978e+01 -9.10017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45854e+04 -1.52988e+04 -1.25536e+05 3.13401e+04 -9.41963e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 6.00987e+01 2.01379e-04 DD step 8022999 load imb.: force 17.3% Step Time Lambda 8023000 160460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05821e+03 1.22466e+04 4.72481e+01 7.27131e+01 -9.08666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42114e+04 -1.51158e+04 -1.24769e+05 3.16331e+04 -9.31360e+04 Temperature Pressure (bar) Constr. rmsd 3.02586e+02 -6.52545e+01 2.01086e-04 DD step 8023499 load imb.: force 20.2% Step Time Lambda 8023500 160470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84068e+03 1.24059e+04 3.27651e+01 7.76139e+01 -9.10026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50161e+04 -1.53762e+04 -1.26038e+05 3.20136e+04 -9.40244e+04 Temperature Pressure (bar) Constr. rmsd 3.06226e+02 -5.75279e+01 1.97277e-04 DD step 8023999 load imb.: force 18.4% Step Time Lambda 8024000 160480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12464e+03 1.20023e+04 3.29132e+01 7.44232e+01 -9.13512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37414e+04 -1.50540e+04 -1.24912e+05 3.16998e+04 -9.32126e+04 Temperature Pressure (bar) Constr. rmsd 3.03224e+02 -1.03942e+02 1.93868e-04 DD step 8024499 load imb.: force 18.0% Step Time Lambda 8024500 160490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07846e+03 1.21049e+04 3.52860e+01 6.96044e+01 -9.12161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45737e+04 -1.52241e+04 -1.25726e+05 3.11567e+04 -9.45690e+04 Temperature Pressure (bar) Constr. rmsd 2.98029e+02 4.46933e+01 1.99742e-04 DD step 8024999 load imb.: force 19.2% Step Time Lambda 8025000 160500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10300e+03 1.21484e+04 1.99735e+01 4.26907e+01 -9.13464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41116e+04 -1.51607e+04 -1.25305e+05 3.10332e+04 -9.42715e+04 Temperature Pressure (bar) Constr. rmsd 2.96848e+02 -4.50661e+01 1.89779e-04 DD step 8025499 load imb.: force 20.6% Step Time Lambda 8025500 160510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03118e+03 1.20179e+04 3.88762e+01 5.71945e+01 -9.11179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44635e+04 -1.50956e+04 -1.25532e+05 3.15449e+04 -9.39869e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 5.36343e+01 2.01197e-04 DD step 8025999 load imb.: force 18.6% Step Time Lambda 8026000 160520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12275e+03 1.22434e+04 3.45459e+01 7.94241e+01 -9.14001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48124e+04 -1.53380e+04 -1.26070e+05 3.18498e+04 -9.42204e+04 Temperature Pressure (bar) Constr. rmsd 3.04659e+02 2.85154e+01 1.98470e-04 DD step 8026499 load imb.: force 20.4% Step Time Lambda 8026500 160530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11644e+03 1.24609e+04 3.08714e+01 6.34205e+01 -9.10685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57811e+04 -1.55589e+04 -1.26737e+05 3.12449e+04 -9.54920e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 3.04455e+01 2.09847e-04 DD step 8026999 load imb.: force 20.8% Step Time Lambda 8027000 160540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17671e+03 1.22076e+04 3.72337e+01 5.57415e+01 -9.14819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45933e+04 -1.53053e+04 -1.25903e+05 3.13804e+04 -9.45229e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 -9.02594e+01 2.06188e-04 DD step 8027499 load imb.: force 18.1% Step Time Lambda 8027500 160550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00879e+03 1.22791e+04 2.77223e+01 6.00448e+01 -9.06848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53007e+04 -1.53374e+04 -1.25947e+05 3.18640e+04 -9.40833e+04 Temperature Pressure (bar) Constr. rmsd 3.04795e+02 5.37112e+01 2.05070e-04 DD step 8027999 load imb.: force 19.0% Step Time Lambda 8028000 160560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20972e+03 1.21080e+04 4.68488e+01 5.74983e+01 -9.14186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41997e+04 -1.51989e+04 -1.25395e+05 3.16103e+04 -9.37848e+04 Temperature Pressure (bar) Constr. rmsd 3.02368e+02 3.76188e+00 1.87279e-04 DD step 8028499 load imb.: force 19.6% Step Time Lambda 8028500 160570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08381e+03 1.22347e+04 3.58762e+01 3.67819e+01 -9.14526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50604e+04 -1.53488e+04 -1.26471e+05 3.12666e+04 -9.52039e+04 Temperature Pressure (bar) Constr. rmsd 2.99080e+02 5.47747e+01 1.98384e-04 DD step 8028999 load imb.: force 24.0% Step Time Lambda 8029000 160580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89575e+03 1.22239e+04 2.43981e+01 6.81279e+01 -9.18863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50766e+04 -1.53004e+04 -1.27051e+05 3.09347e+04 -9.61164e+04 Temperature Pressure (bar) Constr. rmsd 2.95905e+02 1.34809e+01 2.05764e-04 DD step 8029499 load imb.: force 17.9% Step Time Lambda 8029500 160590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06242e+03 1.22677e+04 2.50286e+01 4.68205e+01 -9.12910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47852e+04 -1.53706e+04 -1.26045e+05 3.09641e+04 -9.50808e+04 Temperature Pressure (bar) Constr. rmsd 2.96187e+02 -9.26917e+01 1.87993e-04 DD step 8029999 load imb.: force 19.2% Step Time Lambda 8030000 160600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17004e+03 1.22450e+04 3.60149e+01 4.86187e+01 -9.13528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46600e+04 -1.53493e+04 -1.25862e+05 3.12328e+04 -9.46296e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 2.10407e+01 1.88445e-04 DD step 8030499 load imb.: force 20.7% Step Time Lambda 8030500 160610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92244e+03 1.22854e+04 3.74621e+01 7.82130e+01 -9.10765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49276e+04 -1.53496e+04 -1.26030e+05 3.14569e+04 -9.45732e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 1.24924e+02 1.93521e-04 DD step 8030999 load imb.: force 21.7% Step Time Lambda 8031000 160620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99362e+03 1.25227e+04 3.25413e+01 5.76937e+01 -9.14289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53217e+04 -1.53444e+04 -1.26488e+05 3.15118e+04 -9.49766e+04 Temperature Pressure (bar) Constr. rmsd 3.01426e+02 -8.04309e+01 1.86479e-04 DD step 8031499 load imb.: force 19.6% Step Time Lambda 8031500 160630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85655e+03 1.22401e+04 2.08188e+01 6.86417e+01 -9.11011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45298e+04 -1.52526e+04 -1.25697e+05 3.15265e+04 -9.41709e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 -6.37321e+01 1.92415e-04 DD step 8031999 load imb.: force 20.0% Step Time Lambda 8032000 160640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16015e+03 1.24846e+04 4.27409e+01 5.48053e+01 -9.13014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53586e+04 -1.54297e+04 -1.26347e+05 3.11883e+04 -9.51591e+04 Temperature Pressure (bar) Constr. rmsd 2.98331e+02 -2.86873e+01 1.89983e-04 DD step 8032499 load imb.: force 20.3% Step Time Lambda 8032500 160650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17586e+03 1.21322e+04 2.68993e+01 5.55693e+01 -9.11953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47326e+04 -1.51037e+04 -1.25641e+05 3.16772e+04 -9.39638e+04 Temperature Pressure (bar) Constr. rmsd 3.03008e+02 -9.29307e+01 1.98508e-04 DD step 8032999 load imb.: force 22.2% Step Time Lambda 8033000 160660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04866e+03 1.22582e+04 3.70087e+01 6.45614e+01 -9.12040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51878e+04 -1.53253e+04 -1.26309e+05 3.18535e+04 -9.44552e+04 Temperature Pressure (bar) Constr. rmsd 3.04694e+02 1.07053e+01 1.91456e-04 DD step 8033499 load imb.: force 20.3% Step Time Lambda 8033500 160670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04613e+03 1.23757e+04 5.12918e+01 6.67716e+01 -9.10385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49558e+04 -1.54135e+04 -1.25868e+05 3.14146e+04 -9.44532e+04 Temperature Pressure (bar) Constr. rmsd 3.00496e+02 -6.89429e+00 2.03348e-04 DD step 8033999 load imb.: force 21.4% Step Time Lambda 8034000 160680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03237e+03 1.21755e+04 4.66294e+01 7.18069e+01 -9.10628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46601e+04 -1.52744e+04 -1.25671e+05 3.14615e+04 -9.42095e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 8.79981e+01 1.89800e-04 DD step 8034499 load imb.: force 19.6% Step Time Lambda 8034500 160690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01232e+03 1.23231e+04 4.06399e+01 7.62488e+01 -9.10947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52053e+04 -1.52183e+04 -1.26066e+05 3.11224e+04 -9.49436e+04 Temperature Pressure (bar) Constr. rmsd 2.97701e+02 6.01365e+01 1.81935e-04 DD step 8034999 load imb.: force 20.7% Step Time Lambda 8035000 160700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97460e+03 1.22610e+04 3.15649e+01 7.60635e+01 -9.11420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45582e+04 -1.52357e+04 -1.25593e+05 3.12743e+04 -9.43184e+04 Temperature Pressure (bar) Constr. rmsd 2.99154e+02 6.25783e+01 1.94220e-04 DD step 8035499 load imb.: force 20.1% Step Time Lambda 8035500 160710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17493e+03 1.21937e+04 2.97204e+01 4.75139e+01 -9.13665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49412e+04 -1.52868e+04 -1.26149e+05 3.10745e+04 -9.50741e+04 Temperature Pressure (bar) Constr. rmsd 2.97243e+02 6.42327e+01 1.85959e-04 DD step 8035999 load imb.: force 19.6% Step Time Lambda 8036000 160720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21138e+03 1.23050e+04 1.95200e+01 5.12942e+01 -9.10345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55058e+04 -1.53753e+04 -1.26328e+05 3.15684e+04 -9.47600e+04 Temperature Pressure (bar) Constr. rmsd 3.01967e+02 -2.66555e+01 1.91663e-04 DD step 8036499 load imb.: force 22.9% Step Time Lambda 8036500 160730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91083e+03 1.21337e+04 4.00372e+01 8.17149e+01 -9.10319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49348e+04 -1.50948e+04 -1.25895e+05 3.15684e+04 -9.43269e+04 Temperature Pressure (bar) Constr. rmsd 3.01967e+02 -7.57375e+01 1.90038e-04 DD step 8036999 load imb.: force 20.7% Step Time Lambda 8037000 160740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15007e+03 1.21952e+04 4.85315e+01 4.96152e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47705e+04 -1.52596e+04 -1.25744e+05 3.12693e+04 -9.44748e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 2.65240e+01 1.88079e-04 DD step 8037499 load imb.: force 22.2% Step Time Lambda 8037500 160750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15798e+03 1.24861e+04 2.55773e+01 5.75117e+01 -9.10511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50399e+04 -1.52484e+04 -1.25612e+05 3.18810e+04 -9.37313e+04 Temperature Pressure (bar) Constr. rmsd 3.04957e+02 -2.66798e+01 2.00005e-04 DD step 8037999 load imb.: force 20.0% Step Time Lambda 8038000 160760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21992e+03 1.22823e+04 2.84630e+01 4.57180e+01 -9.10853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50692e+04 -1.53327e+04 -1.25911e+05 3.12434e+04 -9.46675e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 -3.18013e+01 1.90780e-04 DD step 8038499 load imb.: force 20.2% Step Time Lambda 8038500 160770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21085e+03 1.21186e+04 3.09080e+01 6.26692e+01 -9.08739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49832e+04 -1.51108e+04 -1.25545e+05 3.15493e+04 -9.39956e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 5.75042e+01 1.86641e-04 DD step 8038999 load imb.: force 18.5% Step Time Lambda 8039000 160780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10102e+03 1.23537e+04 3.57313e+01 5.31128e+01 -9.14567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46048e+04 -1.54464e+04 -1.25964e+05 3.07713e+04 -9.51930e+04 Temperature Pressure (bar) Constr. rmsd 2.94342e+02 7.37145e+01 1.99381e-04 DD step 8039499 load imb.: force 19.0% Step Time Lambda 8039500 160790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13665e+03 1.22361e+04 3.83561e+01 6.38197e+01 -9.12479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55056e+04 -1.52543e+04 -1.26533e+05 3.15453e+04 -9.49875e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 5.03291e+01 2.09136e-04 DD step 8039999 load imb.: force 20.0% Step Time Lambda 8040000 160800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00253e+03 1.23728e+04 2.35094e+01 4.66229e+01 -9.17738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46588e+04 -1.52954e+04 -1.26283e+05 3.14998e+04 -9.47827e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 -4.54525e+01 1.91910e-04 DD step 8040499 load imb.: force 19.1% Step Time Lambda 8040500 160810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87459e+03 1.22431e+04 3.48989e+01 3.90979e+01 -9.12153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45218e+04 -1.50872e+04 -1.25633e+05 3.18540e+04 -9.37787e+04 Temperature Pressure (bar) Constr. rmsd 3.04699e+02 -1.69774e+01 1.94898e-04 DD step 8040999 load imb.: force 18.8% Step Time Lambda 8041000 160820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93735e+03 1.22174e+04 3.21019e+01 5.23977e+01 -9.13011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48172e+04 -1.52020e+04 -1.26081e+05 3.14475e+04 -9.46337e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 -5.18037e+01 1.89559e-04 DD step 8041499 load imb.: force 20.5% Step Time Lambda 8041500 160830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95463e+03 1.24141e+04 3.66826e+01 6.54403e+01 -9.12361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53586e+04 -1.51666e+04 -1.26290e+05 3.10138e+04 -9.52767e+04 Temperature Pressure (bar) Constr. rmsd 2.96662e+02 8.76567e+00 1.95792e-04 DD step 8041999 load imb.: force 19.0% Step Time Lambda 8042000 160840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99944e+03 1.24751e+04 3.59420e+01 4.94486e+01 -9.11116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53951e+04 -1.53453e+04 -1.26292e+05 3.16224e+04 -9.46697e+04 Temperature Pressure (bar) Constr. rmsd 3.02483e+02 -1.43431e+01 2.05904e-04 DD step 8042499 load imb.: force 21.3% Step Time Lambda 8042500 160850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20912e+03 1.22450e+04 3.52388e+01 4.77383e+01 -9.12409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48488e+04 -1.53588e+04 -1.25911e+05 3.16629e+04 -9.42485e+04 Temperature Pressure (bar) Constr. rmsd 3.02871e+02 8.24460e+01 1.91711e-04 DD step 8042999 load imb.: force 17.8% Step Time Lambda 8043000 160860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04543e+03 1.21550e+04 2.13182e+01 6.05956e+01 -9.14512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51187e+04 -1.53419e+04 -1.26629e+05 3.13515e+04 -9.52780e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 5.95710e+01 2.08240e-04 DD step 8043499 load imb.: force 19.4% Step Time Lambda 8043500 160870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90940e+03 1.21017e+04 5.62750e+01 7.27147e+01 -9.09512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49327e+04 -1.50053e+04 -1.25749e+05 3.13422e+04 -9.44070e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 6.25114e+01 2.02400e-04 DD step 8043999 load imb.: force 22.0% Step Time Lambda 8044000 160880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23390e+03 1.22836e+04 2.70269e+01 5.98262e+01 -9.10365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55012e+04 -1.53589e+04 -1.26292e+05 3.15084e+04 -9.47838e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 8.88937e+01 2.10532e-04 DD step 8044499 load imb.: force 19.3% Step Time Lambda 8044500 160890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20328e+03 1.23352e+04 3.89552e+01 7.06221e+01 -9.10802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46857e+04 -1.52240e+04 -1.25342e+05 3.10506e+04 -9.42913e+04 Temperature Pressure (bar) Constr. rmsd 2.97014e+02 4.39785e+01 1.94446e-04 DD step 8044999 load imb.: force 18.7% Step Time Lambda 8045000 160900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99567e+03 1.24541e+04 3.20247e+01 6.10171e+01 -9.10873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50734e+04 -1.52038e+04 -1.25822e+05 3.10373e+04 -9.47844e+04 Temperature Pressure (bar) Constr. rmsd 2.96887e+02 -8.55618e+01 1.85261e-04 DD step 8045499 load imb.: force 19.9% Step Time Lambda 8045500 160910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77083e+03 1.21463e+04 3.13406e+01 6.44354e+01 -9.09838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46543e+04 -1.51045e+04 -1.25730e+05 3.11641e+04 -9.45655e+04 Temperature Pressure (bar) Constr. rmsd 2.98100e+02 2.76394e+01 1.96949e-04 DD step 8045999 load imb.: force 17.6% Step Time Lambda 8046000 160920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20545e+03 1.21792e+04 6.25886e+01 6.50783e+01 -9.09525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47387e+04 -1.53376e+04 -1.25516e+05 3.13310e+04 -9.41855e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 5.36858e+01 1.98600e-04 DD step 8046499 load imb.: force 18.9% Step Time Lambda 8046500 160930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16850e+03 1.21152e+04 3.52734e+01 5.84231e+01 -9.12440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49896e+04 -1.52850e+04 -1.26141e+05 3.11906e+04 -9.49505e+04 Temperature Pressure (bar) Constr. rmsd 2.98354e+02 4.97701e+01 1.96109e-04 DD step 8046999 load imb.: force 17.3% Step Time Lambda 8047000 160940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20067e+03 1.19351e+04 4.93229e+01 4.73701e+01 -9.10125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43606e+04 -1.52799e+04 -1.25420e+05 3.14192e+04 -9.40013e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 -8.23629e+01 1.93287e-04 DD step 8047499 load imb.: force 16.7% Step Time Lambda 8047500 160950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01971e+03 1.20837e+04 3.50188e+01 5.89614e+01 -9.12662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44564e+04 -1.50910e+04 -1.25616e+05 3.12352e+04 -9.43811e+04 Temperature Pressure (bar) Constr. rmsd 2.98780e+02 8.61710e+01 1.94399e-04 DD step 8047999 load imb.: force 18.0% Step Time Lambda 8048000 160960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10759e+03 1.23090e+04 3.28847e+01 5.94901e+01 -9.20809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47789e+04 -1.53890e+04 -1.26740e+05 3.09649e+04 -9.57750e+04 Temperature Pressure (bar) Constr. rmsd 2.96194e+02 4.64336e+01 1.97688e-04 DD step 8048499 load imb.: force 19.6% Step Time Lambda 8048500 160970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09803e+03 1.23249e+04 4.15761e+01 6.83918e+01 -9.09719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51191e+04 -1.53023e+04 -1.25860e+05 3.11815e+04 -9.46789e+04 Temperature Pressure (bar) Constr. rmsd 2.98267e+02 -6.50454e+01 1.85263e-04 DD step 8048999 load imb.: force 20.7% Step Time Lambda 8049000 160980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97803e+03 1.19857e+04 3.25821e+01 6.56197e+01 -9.04615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43849e+04 -1.51064e+04 -1.24891e+05 3.14535e+04 -9.34375e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 -5.82637e+01 1.93511e-04 DD step 8049499 load imb.: force 17.9% Step Time Lambda 8049500 160990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08366e+03 1.20208e+04 2.05801e+01 7.51799e+01 -9.13172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47616e+04 -1.52207e+04 -1.26099e+05 3.18592e+04 -9.42400e+04 Temperature Pressure (bar) Constr. rmsd 3.04749e+02 9.79199e+01 2.01283e-04 DD step 8049999 load imb.: force 17.8% Step Time Lambda 8050000 161000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00376e+03 1.22970e+04 3.09424e+01 6.06460e+01 -9.12911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53932e+04 -1.53166e+04 -1.26608e+05 3.08815e+04 -9.57269e+04 Temperature Pressure (bar) Constr. rmsd 2.95397e+02 -4.18567e+00 1.99037e-04 DD step 8050499 load imb.: force 20.7% Step Time Lambda 8050500 161010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96770e+03 1.24082e+04 2.88364e+01 5.48008e+01 -9.11311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51472e+04 -1.53077e+04 -1.26126e+05 3.16567e+04 -9.44697e+04 Temperature Pressure (bar) Constr. rmsd 3.02812e+02 1.97462e+01 1.93614e-04 DD step 8050999 load imb.: force 17.2% Step Time Lambda 8051000 161020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13084e+03 1.22593e+04 3.73679e+01 5.74927e+01 -9.12295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51967e+04 -1.52454e+04 -1.26187e+05 3.13923e+04 -9.47942e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 2.25707e+01 2.03648e-04 DD step 8051499 load imb.: force 17.7% Step Time Lambda 8051500 161030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03096e+03 1.23740e+04 3.46271e+01 6.38309e+01 -9.12367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48685e+04 -1.53528e+04 -1.25955e+05 3.12544e+04 -9.47002e+04 Temperature Pressure (bar) Constr. rmsd 2.98964e+02 -1.12909e+02 1.99777e-04 DD step 8051999 load imb.: force 18.1% Step Time Lambda 8052000 161040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98573e+03 1.23297e+04 1.99690e+01 6.77371e+01 -9.11282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44753e+04 -1.53325e+04 -1.25533e+05 3.13287e+04 -9.42040e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 -1.59154e+01 2.09912e-04 DD step 8052499 load imb.: force 16.5% Step Time Lambda 8052500 161050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10267e+03 1.20808e+04 3.66745e+01 6.30211e+01 -9.14465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45518e+04 -1.52211e+04 -1.25936e+05 3.16981e+04 -9.42381e+04 Temperature Pressure (bar) Constr. rmsd 3.03208e+02 -4.55420e+01 1.96444e-04 DD step 8052999 load imb.: force 19.3% Step Time Lambda 8053000 161060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00641e+03 1.22461e+04 3.38748e+01 5.61410e+01 -9.10370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51936e+04 -1.53221e+04 -1.26210e+05 3.13793e+04 -9.48309e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 4.42466e+01 1.97678e-04 DD step 8053499 load imb.: force 17.8% Step Time Lambda 8053500 161070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10511e+03 1.24224e+04 3.19407e+01 7.15723e+01 -9.14236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51209e+04 -1.54439e+04 -1.26357e+05 3.16966e+04 -9.46607e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 -1.44109e+01 1.96986e-04 DD step 8053999 load imb.: force 19.9% Step Time Lambda 8054000 161080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21769e+03 1.24649e+04 4.41982e+01 5.75643e+01 -9.18413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54459e+04 -1.54456e+04 -1.26948e+05 3.10467e+04 -9.59016e+04 Temperature Pressure (bar) Constr. rmsd 2.96977e+02 -2.50315e+01 2.01133e-04 DD step 8054499 load imb.: force 16.9% Step Time Lambda 8054500 161090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89801e+03 1.24716e+04 2.12546e+01 5.23386e+01 -9.10048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48284e+04 -1.52434e+04 -1.25633e+05 3.11855e+04 -9.44479e+04 Temperature Pressure (bar) Constr. rmsd 2.98304e+02 -1.78944e+01 1.94700e-04 DD step 8054999 load imb.: force 17.3% Step Time Lambda 8055000 161100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09076e+03 1.22094e+04 3.11715e+01 5.06583e+01 -9.04412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49784e+04 -1.52301e+04 -1.25268e+05 3.13919e+04 -9.38759e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 -7.16831e-01 2.11271e-04 DD step 8055499 load imb.: force 19.6% Step Time Lambda 8055500 161110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05697e+03 1.25121e+04 3.84299e+01 5.75204e+01 -9.16559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45514e+04 -1.52160e+04 -1.25758e+05 3.14372e+04 -9.43210e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 1.41971e+01 1.97359e-04 DD step 8055999 load imb.: force 17.0% Step Time Lambda 8056000 161120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98409e+03 1.23861e+04 4.39725e+01 3.32314e+01 -9.03945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56392e+04 -1.52206e+04 -1.25807e+05 3.16097e+04 -9.41973e+04 Temperature Pressure (bar) Constr. rmsd 3.02362e+02 5.11129e+01 2.01685e-04 DD step 8056499 load imb.: force 18.2% Step Time Lambda 8056500 161130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11746e+03 1.22327e+04 5.44581e+01 4.33246e+01 -9.10099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48953e+04 -1.52238e+04 -1.25681e+05 3.18851e+04 -9.37960e+04 Temperature Pressure (bar) Constr. rmsd 3.04996e+02 -7.51769e+00 2.10866e-04 DD step 8056999 load imb.: force 19.0% Step Time Lambda 8057000 161140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01838e+03 1.26042e+04 5.73042e+01 5.04990e+01 -9.09217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55580e+04 -1.53939e+04 -1.26143e+05 3.12866e+04 -9.48566e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 2.02310e+01 2.07162e-04 DD step 8057499 load imb.: force 19.9% Step Time Lambda 8057500 161150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13361e+03 1.22243e+04 4.30727e+01 5.29066e+01 -9.08786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49160e+04 -1.52082e+04 -1.25549e+05 3.12566e+04 -9.42922e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 1.06270e+02 1.96392e-04 DD step 8057999 load imb.: force 21.8% Step Time Lambda 8058000 161160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00016e+03 1.22762e+04 3.94109e+01 7.42402e+01 -9.14458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41644e+04 -1.51855e+04 -1.25406e+05 3.13514e+04 -9.40543e+04 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 4.69882e+01 2.02022e-04 DD step 8058499 load imb.: force 20.9% Step Time Lambda 8058500 161170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12477e+03 1.20533e+04 3.39536e+01 7.06913e+01 -9.12084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42418e+04 -1.50017e+04 -1.25169e+05 3.17536e+04 -9.34156e+04 Temperature Pressure (bar) Constr. rmsd 3.03739e+02 -1.94605e+00 1.93681e-04 DD step 8058999 load imb.: force 22.0% Step Time Lambda 8059000 161180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79929e+03 1.21969e+04 2.99343e+01 6.85753e+01 -9.15056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49070e+04 -1.52677e+04 -1.26586e+05 3.12863e+04 -9.52993e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 -8.23060e+01 1.91244e-04 DD step 8059499 load imb.: force 19.1% Step Time Lambda 8059500 161190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11098e+03 1.23597e+04 2.11172e+01 8.40487e+01 -9.14182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43779e+04 -1.51542e+04 -1.25375e+05 3.12930e+04 -9.40816e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 -6.91420e+01 1.90750e-04 DD step 8059999 load imb.: force 18.8% Step Time Lambda 8060000 161200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13089e+03 1.22248e+04 3.34927e+01 5.13159e+01 -9.08172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49215e+04 -1.53486e+04 -1.25647e+05 3.14630e+04 -9.41840e+04 Temperature Pressure (bar) Constr. rmsd 3.00959e+02 1.24572e+01 1.99851e-04 DD step 8060499 load imb.: force 23.5% Step Time Lambda 8060500 161210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81230e+03 1.20988e+04 4.34971e+01 7.87041e+01 -9.13296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43897e+04 -1.51458e+04 -1.25832e+05 3.13289e+04 -9.45028e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 9.55956e+01 2.03193e-04 DD step 8060999 load imb.: force 21.1% Step Time Lambda 8061000 161220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00250e+03 1.20961e+04 4.14114e+01 4.92951e+01 -9.14092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46878e+04 -1.51706e+04 -1.26078e+05 3.12386e+04 -9.48397e+04 Temperature Pressure (bar) Constr. rmsd 2.98812e+02 -1.30201e+01 1.89694e-04 DD step 8061499 load imb.: force 18.9% Step Time Lambda 8061500 161230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23520e+03 1.20808e+04 3.31773e+01 4.85882e+01 -9.14799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46398e+04 -1.52511e+04 -1.25973e+05 3.13413e+04 -9.46317e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 3.56006e+01 1.96665e-04 DD step 8061999 load imb.: force 21.3% Step Time Lambda 8062000 161240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00857e+03 1.24882e+04 5.08079e+01 6.92488e+01 -9.12887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53065e+04 -1.54954e+04 -1.26474e+05 3.14117e+04 -9.50620e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 -3.70117e+01 1.92692e-04 DD step 8062499 load imb.: force 21.5% Step Time Lambda 8062500 161250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24066e+03 1.21764e+04 3.36851e+01 5.79860e+01 -9.09935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49679e+04 -1.52831e+04 -1.25736e+05 3.13926e+04 -9.43432e+04 Temperature Pressure (bar) Constr. rmsd 3.00285e+02 4.76431e+01 2.05958e-04 DD step 8062999 load imb.: force 18.7% Step Time Lambda 8063000 161260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03670e+03 1.22089e+04 2.76901e+01 7.42341e+01 -9.11153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47082e+04 -1.52150e+04 -1.25691e+05 3.17640e+04 -9.39269e+04 Temperature Pressure (bar) Constr. rmsd 3.03839e+02 9.42118e-01 2.05697e-04 DD step 8063499 load imb.: force 16.9% Step Time Lambda 8063500 161270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92139e+03 1.21605e+04 3.71227e+01 6.96554e+01 -9.12210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44346e+04 -1.51912e+04 -1.25658e+05 3.15352e+04 -9.41230e+04 Temperature Pressure (bar) Constr. rmsd 3.01649e+02 4.51359e+01 1.90690e-04 DD step 8063999 load imb.: force 20.3% Step Time Lambda 8064000 161280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00443e+03 1.22564e+04 2.91974e+01 8.52892e+01 -9.08223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50066e+04 -1.52488e+04 -1.25702e+05 3.13883e+04 -9.43140e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 4.55443e+01 1.93473e-04 DD step 8064499 load imb.: force 18.8% Step Time Lambda 8064500 161290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95740e+03 1.23285e+04 3.11460e+01 4.11269e+01 -9.09664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49536e+04 -1.52316e+04 -1.25793e+05 3.18528e+04 -9.39406e+04 Temperature Pressure (bar) Constr. rmsd 3.04688e+02 7.46569e+00 1.98087e-04 DD step 8064999 load imb.: force 18.4% Step Time Lambda 8065000 161300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04042e+03 1.21020e+04 3.36837e+01 7.35250e+01 -9.07534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43883e+04 -1.51875e+04 -1.25080e+05 3.12074e+04 -9.38722e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 2.27811e+01 1.87193e-04 DD step 8065499 load imb.: force 21.3% Step Time Lambda 8065500 161310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89491e+03 1.22189e+04 2.75194e+01 5.99808e+01 -9.10620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46020e+04 -1.52377e+04 -1.25700e+05 3.08966e+04 -9.48039e+04 Temperature Pressure (bar) Constr. rmsd 2.95541e+02 4.93913e+01 1.81911e-04 DD step 8065999 load imb.: force 20.2% Step Time Lambda 8066000 161320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01878e+03 1.22320e+04 3.99911e+01 5.92785e+01 -9.09160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44294e+04 -1.51847e+04 -1.25180e+05 3.14648e+04 -9.37152e+04 Temperature Pressure (bar) Constr. rmsd 3.00976e+02 5.73793e+01 1.93507e-04 DD step 8066499 load imb.: force 20.8% Step Time Lambda 8066500 161330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34658e+03 1.22299e+04 2.83465e+01 4.72827e+01 -9.14558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45793e+04 -1.53298e+04 -1.25713e+05 3.15283e+04 -9.41845e+04 Temperature Pressure (bar) Constr. rmsd 3.01583e+02 1.16234e+01 1.97132e-04 DD step 8066999 load imb.: force 23.4% Step Time Lambda 8067000 161340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96184e+03 1.24246e+04 2.84965e+01 6.21885e+01 -9.07951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52950e+04 -1.53585e+04 -1.25972e+05 3.17198e+04 -9.42517e+04 Temperature Pressure (bar) Constr. rmsd 3.03415e+02 -2.04531e+01 1.98483e-04 DD step 8067499 load imb.: force 20.1% Step Time Lambda 8067500 161350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88649e+03 1.20973e+04 2.76318e+01 6.47169e+01 -9.13820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44356e+04 -1.51378e+04 -1.25879e+05 3.15458e+04 -9.43335e+04 Temperature Pressure (bar) Constr. rmsd 3.01751e+02 -4.53768e+01 2.10568e-04 DD step 8067999 load imb.: force 17.6% Step Time Lambda 8068000 161360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93761e+03 1.21128e+04 4.35746e+01 6.06527e+01 -9.10981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47652e+04 -1.51604e+04 -1.25869e+05 3.13926e+04 -9.44765e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 -4.24923e+00 1.84650e-04 DD step 8068499 load imb.: force 20.8% Step Time Lambda 8068500 161370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97900e+03 1.21742e+04 4.63509e+01 6.34319e+01 -9.07948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48383e+04 -1.52978e+04 -1.25668e+05 3.18980e+04 -9.37698e+04 Temperature Pressure (bar) Constr. rmsd 3.05120e+02 4.94090e+01 2.02267e-04 DD step 8068999 load imb.: force 20.2% Step Time Lambda 8069000 161380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98525e+03 1.23278e+04 3.97778e+01 5.88442e+01 -9.07369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50650e+04 -1.53480e+04 -1.25738e+05 3.14096e+04 -9.43286e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 2.00438e+01 1.97693e-04 DD step 8069499 load imb.: force 21.7% Step Time Lambda 8069500 161390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00558e+03 1.23775e+04 2.90937e+01 4.32207e+01 -9.10861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44855e+04 -1.52699e+04 -1.25386e+05 3.15642e+04 -9.38219e+04 Temperature Pressure (bar) Constr. rmsd 3.01927e+02 4.85363e+01 2.02767e-04 DD step 8069999 load imb.: force 17.7% Step Time Lambda 8070000 161400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14829e+03 1.24102e+04 2.90892e+01 5.62930e+01 -9.12054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51261e+04 -1.54198e+04 -1.26107e+05 3.09613e+04 -9.51462e+04 Temperature Pressure (bar) Constr. rmsd 2.96160e+02 3.69823e+01 1.88740e-04 DD step 8070499 load imb.: force 18.2% Step Time Lambda 8070500 161410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11051e+03 1.23931e+04 3.48549e+01 5.47562e+01 -9.10556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50101e+04 -1.54690e+04 -1.25942e+05 3.11859e+04 -9.47556e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 -4.27763e+01 1.98820e-04 DD step 8070999 load imb.: force 19.6% Step Time Lambda 8071000 161420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93032e+03 1.21709e+04 4.51447e+01 5.61841e+01 -9.04289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43011e+04 -1.52131e+04 -1.24741e+05 3.15035e+04 -9.32371e+04 Temperature Pressure (bar) Constr. rmsd 3.01347e+02 -2.15901e+01 1.89950e-04 DD step 8071499 load imb.: force 17.8% Step Time Lambda 8071500 161430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00694e+03 1.22676e+04 4.41303e+01 7.56859e+01 -9.13455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50014e+04 -1.52424e+04 -1.26195e+05 3.09163e+04 -9.52786e+04 Temperature Pressure (bar) Constr. rmsd 2.95730e+02 8.31584e+01 1.92378e-04 DD step 8071999 load imb.: force 22.4% Step Time Lambda 8072000 161440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01001e+03 1.22104e+04 3.50592e+01 6.38297e+01 -9.08732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46548e+04 -1.51684e+04 -1.25377e+05 3.15798e+04 -9.37973e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 -4.19103e+01 1.91932e-04 DD step 8072499 load imb.: force 15.6% Step Time Lambda 8072500 161450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90249e+03 1.21731e+04 4.12835e+01 5.63457e+01 -9.09390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48035e+04 -1.53059e+04 -1.25875e+05 3.06746e+04 -9.52006e+04 Temperature Pressure (bar) Constr. rmsd 2.93418e+02 1.17459e+02 1.95850e-04 DD step 8072999 load imb.: force 20.2% Step Time Lambda 8073000 161460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02821e+03 1.21269e+04 5.36694e+01 5.98013e+01 -9.12539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45762e+04 -1.52842e+04 -1.25846e+05 3.10584e+04 -9.47873e+04 Temperature Pressure (bar) Constr. rmsd 2.97088e+02 3.63886e+01 1.87536e-04 DD step 8073499 load imb.: force 20.9% Step Time Lambda 8073500 161470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39963e+03 1.21557e+04 6.33395e+01 8.30837e+01 -9.13536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49398e+04 -1.53495e+04 -1.25941e+05 3.09338e+04 -9.50073e+04 Temperature Pressure (bar) Constr. rmsd 2.95897e+02 3.25040e+01 1.87655e-04 DD step 8073999 load imb.: force 19.3% Step Time Lambda 8074000 161480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00395e+03 1.23028e+04 3.34274e+01 5.85424e+01 -9.10183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49347e+04 -1.53325e+04 -1.25887e+05 3.09721e+04 -9.49147e+04 Temperature Pressure (bar) Constr. rmsd 2.96263e+02 -9.07729e+00 1.87146e-04 DD step 8074499 load imb.: force 17.7% Step Time Lambda 8074500 161490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12139e+03 1.22973e+04 2.80056e+01 6.59125e+01 -9.09594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50883e+04 -1.53177e+04 -1.25853e+05 3.12962e+04 -9.45566e+04 Temperature Pressure (bar) Constr. rmsd 2.99364e+02 -6.50939e+00 1.99380e-04 DD step 8074999 load imb.: force 20.5% Step Time Lambda 8075000 161500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03794e+03 1.21901e+04 2.59423e+01 5.60401e+01 -9.15684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45508e+04 -1.52571e+04 -1.26066e+05 3.15409e+04 -9.45255e+04 Temperature Pressure (bar) Constr. rmsd 3.01704e+02 -7.75630e+00 2.01213e-04 DD step 8075499 load imb.: force 17.7% Step Time Lambda 8075500 161510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13096e+03 1.23859e+04 2.36401e+01 5.92102e+01 -9.08396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48122e+04 -1.53146e+04 -1.25367e+05 3.11884e+04 -9.41783e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 2.65662e+01 1.99724e-04 DD step 8075999 load imb.: force 21.7% Step Time Lambda 8076000 161520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17493e+03 1.22342e+04 3.12518e+01 5.77762e+01 -9.10934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49155e+04 -1.53173e+04 -1.25828e+05 3.14800e+04 -9.43479e+04 Temperature Pressure (bar) Constr. rmsd 3.01122e+02 -3.28332e+01 1.98664e-04 DD step 8076499 load imb.: force 18.3% Step Time Lambda 8076500 161530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07902e+03 1.22679e+04 3.27463e+01 7.54984e+01 -9.09946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51927e+04 -1.53313e+04 -1.26063e+05 3.14349e+04 -9.46286e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 2.66248e+01 1.93477e-04 DD step 8076999 load imb.: force 20.0% Step Time Lambda 8077000 161540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97464e+03 1.23648e+04 3.60357e+01 5.56195e+01 -9.07753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53071e+04 -1.54286e+04 -1.26080e+05 3.21977e+04 -9.38824e+04 Temperature Pressure (bar) Constr. rmsd 3.07987e+02 9.27853e+01 1.94002e-04 DD step 8077499 load imb.: force 20.6% Step Time Lambda 8077500 161550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79799e+03 1.23679e+04 3.02698e+01 5.10197e+01 -9.09942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46149e+04 -1.51341e+04 -1.25496e+05 3.14275e+04 -9.40684e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 -3.65959e+01 1.83403e-04 DD step 8077999 load imb.: force 20.1% Step Time Lambda 8078000 161560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99426e+03 1.24115e+04 4.71141e+01 5.14823e+01 -9.10346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42817e+04 -1.53222e+04 -1.25134e+05 3.14397e+04 -9.36945e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 -7.44504e+01 1.98471e-04 DD step 8078499 load imb.: force 17.8% Step Time Lambda 8078500 161570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00919e+03 1.22058e+04 3.89939e+01 3.94948e+01 -9.14007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45662e+04 -1.51012e+04 -1.25775e+05 3.10983e+04 -9.46763e+04 Temperature Pressure (bar) Constr. rmsd 2.97470e+02 -3.41387e+01 1.94607e-04 DD step 8078999 load imb.: force 18.9% Step Time Lambda 8079000 161580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10528e+03 1.24257e+04 2.69301e+01 7.42552e+01 -9.11713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48829e+04 -1.53290e+04 -1.25751e+05 3.15878e+04 -9.41632e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 8.70454e+00 1.97143e-04 DD step 8079499 load imb.: force 20.8% Step Time Lambda 8079500 161590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02255e+03 1.23763e+04 4.25786e+01 5.03025e+01 -9.10310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48507e+04 -1.53984e+04 -1.25788e+05 3.10575e+04 -9.47309e+04 Temperature Pressure (bar) Constr. rmsd 2.97080e+02 6.45518e+00 1.95420e-04 DD step 8079999 load imb.: force 18.1% Step Time Lambda 8080000 161600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04097e+03 1.22440e+04 5.57045e+01 5.57426e+01 -9.12230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51604e+04 -1.52262e+04 -1.26213e+05 3.13983e+04 -9.48150e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 3.27537e+01 1.97217e-04 DD step 8080499 load imb.: force 17.9% Step Time Lambda 8080500 161610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20935e+03 1.22448e+04 5.12405e+01 4.34028e+01 -9.08739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50114e+04 -1.52255e+04 -1.25562e+05 3.14213e+04 -9.41407e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 -4.90116e+01 1.94186e-04 DD step 8080999 load imb.: force 18.1% Step Time Lambda 8081000 161620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14928e+03 1.24692e+04 3.92638e+01 7.67057e+01 -9.15094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53502e+04 -1.54236e+04 -1.26549e+05 3.10981e+04 -9.54506e+04 Temperature Pressure (bar) Constr. rmsd 2.97469e+02 -7.26576e+01 1.95445e-04 DD step 8081499 load imb.: force 20.0% Step Time Lambda 8081500 161630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92725e+03 1.23986e+04 4.86248e+01 6.71379e+01 -9.10232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53224e+04 -1.54237e+04 -1.26328e+05 3.16246e+04 -9.47031e+04 Temperature Pressure (bar) Constr. rmsd 3.02504e+02 -1.16885e+02 1.93069e-04 DD step 8081999 load imb.: force 17.7% Step Time Lambda 8082000 161640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03598e+03 1.24997e+04 2.55185e+01 6.48732e+01 -9.12813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55095e+04 -1.53501e+04 -1.26515e+05 3.12543e+04 -9.52605e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 -2.96260e+01 1.99273e-04 DD step 8082499 load imb.: force 17.6% Step Time Lambda 8082500 161650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82403e+03 1.21345e+04 5.03443e+01 7.49895e+01 -9.09534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46836e+04 -1.52404e+04 -1.25794e+05 3.14649e+04 -9.43286e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 -2.55500e+01 1.90427e-04 DD step 8082999 load imb.: force 22.6% Step Time Lambda 8083000 161660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08747e+03 1.21756e+04 3.89873e+01 5.81688e+01 -9.06647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46063e+04 -1.52456e+04 -1.25156e+05 3.15905e+04 -9.35657e+04 Temperature Pressure (bar) Constr. rmsd 3.02179e+02 3.31277e+01 1.92413e-04 DD step 8083499 load imb.: force 19.8% Step Time Lambda 8083500 161670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03839e+03 1.22740e+04 2.46571e+01 6.49860e+01 -9.10913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43669e+04 -1.53149e+04 -1.25371e+05 3.15455e+04 -9.38255e+04 Temperature Pressure (bar) Constr. rmsd 3.01748e+02 -2.15411e+00 1.93012e-04 DD step 8083999 load imb.: force 21.3% Step Time Lambda 8084000 161680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99217e+03 1.20843e+04 3.62350e+01 6.65657e+01 -9.09850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47987e+04 -1.51934e+04 -1.25798e+05 3.14894e+04 -9.43084e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 -1.32590e+01 1.89304e-04 DD step 8084499 load imb.: force 17.7% Step Time Lambda 8084500 161690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14601e+03 1.22611e+04 4.64623e+01 6.94242e+01 -9.12902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48116e+04 -1.51748e+04 -1.25754e+05 3.11143e+04 -9.46393e+04 Temperature Pressure (bar) Constr. rmsd 2.97624e+02 -4.06289e+01 1.79120e-04 DD step 8084999 load imb.: force 18.0% Step Time Lambda 8085000 161700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12526e+03 1.21952e+04 3.59057e+01 7.85690e+01 -9.11516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48341e+04 -1.52121e+04 -1.25763e+05 3.12388e+04 -9.45240e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 -1.05351e+01 1.92948e-04 DD step 8085499 load imb.: force 21.1% Step Time Lambda 8085500 161710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20943e+03 1.23527e+04 2.51152e+01 9.66007e+01 -9.10144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53514e+04 -1.53395e+04 -1.26022e+05 3.11681e+04 -9.48534e+04 Temperature Pressure (bar) Constr. rmsd 2.98138e+02 -1.38011e+01 1.92418e-04 DD step 8085999 load imb.: force 19.4% Step Time Lambda 8086000 161720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00116e+03 1.23195e+04 3.10535e+01 6.61660e+01 -9.11849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54007e+04 -1.52783e+04 -1.26446e+05 3.17014e+04 -9.47446e+04 Temperature Pressure (bar) Constr. rmsd 3.03239e+02 -6.13635e+00 2.06923e-04 DD step 8086499 load imb.: force 20.2% Step Time Lambda 8086500 161730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23225e+03 1.21604e+04 4.20147e+01 5.76019e+01 -9.13195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47058e+04 -1.53254e+04 -1.25858e+05 3.18101e+04 -9.40483e+04 Temperature Pressure (bar) Constr. rmsd 3.04280e+02 -3.96243e+01 1.98529e-04 DD step 8086999 load imb.: force 22.5% Step Time Lambda 8087000 161740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25941e+03 1.22658e+04 3.69014e+01 5.63574e+01 -9.12537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46012e+04 -1.52454e+04 -1.25482e+05 3.13902e+04 -9.40916e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 4.98150e+00 2.11304e-04 DD step 8087499 load imb.: force 20.8% Step Time Lambda 8087500 161750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25274e+03 1.21898e+04 4.90405e+01 4.87789e+01 -9.08104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48733e+04 -1.52272e+04 -1.25371e+05 3.14553e+04 -9.39153e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 2.74573e+01 1.97045e-04 DD step 8087999 load imb.: force 17.8% Step Time Lambda 8088000 161760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07603e+03 1.24572e+04 2.40311e+01 5.74634e+01 -9.11990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50748e+04 -1.53169e+04 -1.25976e+05 3.16804e+04 -9.42956e+04 Temperature Pressure (bar) Constr. rmsd 3.03038e+02 2.58840e+01 2.05698e-04 DD step 8088499 load imb.: force 16.9% Step Time Lambda 8088500 161770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07589e+03 1.21640e+04 3.05663e+01 4.94682e+01 -9.18410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49500e+04 -1.53201e+04 -1.26791e+05 3.19703e+04 -9.48208e+04 Temperature Pressure (bar) Constr. rmsd 3.05812e+02 7.47429e+01 1.97756e-04 DD step 8088999 load imb.: force 16.4% Step Time Lambda 8089000 161780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27669e+03 1.20010e+04 3.69176e+01 9.78113e+01 -9.09764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44989e+04 -1.53566e+04 -1.25420e+05 3.13829e+04 -9.40366e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 -1.05578e+02 2.00385e-04 DD step 8089499 load imb.: force 16.7% Step Time Lambda 8089500 161790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25956e+03 1.23585e+04 3.55379e+01 8.82611e+01 -9.14304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49612e+04 -1.52615e+04 -1.25911e+05 3.13997e+04 -9.45117e+04 Temperature Pressure (bar) Constr. rmsd 3.00353e+02 3.48492e+01 1.97981e-04 DD step 8089999 load imb.: force 19.2% Step Time Lambda 8090000 161800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02256e+03 1.21021e+04 3.27309e+01 6.35468e+01 -9.11372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45570e+04 -1.52615e+04 -1.25735e+05 3.12556e+04 -9.44792e+04 Temperature Pressure (bar) Constr. rmsd 2.98975e+02 2.65172e+01 1.97803e-04 DD step 8090499 load imb.: force 22.0% Step Time Lambda 8090500 161810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12083e+03 1.20828e+04 3.13037e+01 6.38124e+01 -9.14101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48816e+04 -1.52877e+04 -1.26281e+05 3.07039e+04 -9.55768e+04 Temperature Pressure (bar) Constr. rmsd 2.93698e+02 -6.23534e+01 1.93130e-04 DD step 8090999 load imb.: force 20.6% Step Time Lambda 8091000 161820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28874e+03 1.24290e+04 2.76394e+01 6.00522e+01 -9.09682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58833e+04 -1.55366e+04 -1.26583e+05 3.14954e+04 -9.50873e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 4.00341e+01 1.91547e-04 DD step 8091499 load imb.: force 23.2% Step Time Lambda 8091500 161830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16297e+03 1.22162e+04 3.74654e+01 5.94593e+01 -9.08305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47854e+04 -1.52773e+04 -1.25417e+05 3.15722e+04 -9.38448e+04 Temperature Pressure (bar) Constr. rmsd 3.02004e+02 4.09514e+01 1.88813e-04 DD step 8091999 load imb.: force 16.4% Step Time Lambda 8092000 161840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16378e+03 1.24522e+04 3.16359e+01 5.32609e+01 -9.15570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51500e+04 -1.53649e+04 -1.26371e+05 3.11899e+04 -9.51811e+04 Temperature Pressure (bar) Constr. rmsd 2.98347e+02 2.96016e+01 1.98775e-04 DD step 8092499 load imb.: force 21.7% Step Time Lambda 8092500 161850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97433e+03 1.23059e+04 2.63560e+01 6.17275e+01 -9.09883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49734e+04 -1.52344e+04 -1.25828e+05 3.14279e+04 -9.44000e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 2.24992e+01 1.96095e-04 DD step 8092999 load imb.: force 16.8% Step Time Lambda 8093000 161860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09098e+03 1.21480e+04 5.72984e+01 4.15396e+01 -9.11271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46538e+04 -1.51043e+04 -1.25547e+05 3.10634e+04 -9.44840e+04 Temperature Pressure (bar) Constr. rmsd 2.97137e+02 2.24779e+01 1.89835e-04 DD step 8093499 load imb.: force 18.4% Step Time Lambda 8093500 161870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08026e+03 1.24095e+04 6.60224e+01 5.63659e+01 -9.14784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56844e+04 -1.53698e+04 -1.26920e+05 3.17102e+04 -9.52102e+04 Temperature Pressure (bar) Constr. rmsd 3.03324e+02 -5.61202e+01 2.01345e-04 DD step 8093999 load imb.: force 20.2% Step Time Lambda 8094000 161880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98979e+03 1.24598e+04 4.96822e+01 5.73557e+01 -9.04974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53353e+04 -1.53205e+04 -1.25597e+05 3.13623e+04 -9.42342e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 4.92553e+01 1.89272e-04 DD step 8094499 load imb.: force 18.3% Step Time Lambda 8094500 161890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22266e+03 1.22072e+04 4.13604e+01 6.62291e+01 -9.12330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43366e+04 -1.53114e+04 -1.25344e+05 3.13459e+04 -9.39977e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 -8.41756e+01 1.88070e-04 DD step 8094999 load imb.: force 19.5% Step Time Lambda 8095000 161900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00028e+03 1.20160e+04 4.56894e+01 6.80871e+01 -9.13145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51338e+04 -1.52504e+04 -1.26569e+05 3.15516e+04 -9.50171e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 -3.17938e+01 1.93691e-04 DD step 8095499 load imb.: force 20.2% Step Time Lambda 8095500 161910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06605e+03 1.21892e+04 4.95425e+01 7.18038e+01 -9.11221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52638e+04 -1.52995e+04 -1.26309e+05 3.12508e+04 -9.50580e+04 Temperature Pressure (bar) Constr. rmsd 2.98929e+02 -1.14343e+01 1.89476e-04 DD step 8095999 load imb.: force 20.6% Step Time Lambda 8096000 161920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07289e+03 1.22139e+04 4.09434e+01 8.16818e+01 -9.09268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53496e+04 -1.53276e+04 -1.26195e+05 3.17010e+04 -9.44936e+04 Temperature Pressure (bar) Constr. rmsd 3.03236e+02 -2.07620e+01 1.90257e-04 DD step 8096499 load imb.: force 19.6% Step Time Lambda 8096500 161930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06271e+03 1.24200e+04 3.09170e+01 4.56931e+01 -9.14415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51251e+04 -1.55004e+04 -1.26508e+05 3.09812e+04 -9.55265e+04 Temperature Pressure (bar) Constr. rmsd 2.96350e+02 1.16297e+02 1.85423e-04 DD step 8096999 load imb.: force 18.4% Step Time Lambda 8097000 161940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04567e+03 1.21346e+04 3.06490e+01 5.28228e+01 -9.09579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48300e+04 -1.53714e+04 -1.25896e+05 3.12000e+04 -9.46956e+04 Temperature Pressure (bar) Constr. rmsd 2.98443e+02 1.94781e+01 2.02304e-04 DD step 8097499 load imb.: force 18.7% Step Time Lambda 8097500 161950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04249e+03 1.20868e+04 2.86595e+01 4.86637e+01 -9.12895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40982e+04 -1.52772e+04 -1.25458e+05 3.15810e+04 -9.38773e+04 Temperature Pressure (bar) Constr. rmsd 3.02087e+02 4.74880e+01 1.99564e-04 DD step 8097999 load imb.: force 17.4% Step Time Lambda 8098000 161960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07227e+03 1.23894e+04 3.27593e+01 7.27548e+01 -9.11230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54899e+04 -1.53752e+04 -1.26421e+05 3.15489e+04 -9.48719e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 1.26212e+02 1.97792e-04 DD step 8098499 load imb.: force 18.9% Step Time Lambda 8098500 161970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12611e+03 1.23424e+04 3.84928e+01 5.14691e+01 -9.07328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51514e+04 -1.54756e+04 -1.25801e+05 3.10538e+04 -9.47475e+04 Temperature Pressure (bar) Constr. rmsd 2.97044e+02 4.05111e+01 1.96179e-04 DD step 8098999 load imb.: force 19.2% Step Time Lambda 8099000 161980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04490e+03 1.22365e+04 3.60921e+01 7.66885e+01 -9.05285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48564e+04 -1.54144e+04 -1.25405e+05 3.09359e+04 -9.44692e+04 Temperature Pressure (bar) Constr. rmsd 2.95917e+02 1.12070e+01 1.90399e-04 DD step 8099499 load imb.: force 21.5% Step Time Lambda 8099500 161990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05310e+03 1.23597e+04 4.98334e+01 5.33331e+01 -9.11424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.52808e+04 -1.25742e+05 3.13020e+04 -9.44400e+04 Temperature Pressure (bar) Constr. rmsd 2.99419e+02 -8.84218e+00 1.95623e-04 DD step 8099999 load imb.: force 20.3% Step Time Lambda 8100000 162000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01019e+03 1.21238e+04 2.85082e+01 7.17116e+01 -9.12452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44282e+04 -1.52243e+04 -1.25664e+05 3.12124e+04 -9.44512e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 -5.41814e+01 2.01553e-04 DD step 8100499 load imb.: force 20.3% Step Time Lambda 8100500 162010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95867e+03 1.22985e+04 2.64649e+01 4.95048e+01 -9.07141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50758e+04 -1.53286e+04 -1.25785e+05 3.15032e+04 -9.42822e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 3.56466e+01 1.97451e-04 DD step 8100999 load imb.: force 19.0% Step Time Lambda 8101000 162020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05437e+03 1.23326e+04 3.06735e+01 5.28045e+01 -9.09816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51538e+04 -1.51692e+04 -1.25834e+05 3.12562e+04 -9.45779e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 3.90375e-01 1.99366e-04 DD step 8101499 load imb.: force 19.8% Step Time Lambda 8101500 162030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10770e+03 1.23216e+04 4.38442e+01 4.07490e+01 -9.09459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48863e+04 -1.53530e+04 -1.25671e+05 3.12742e+04 -9.43971e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 -3.05089e+00 1.94590e-04 DD step 8101999 load imb.: force 19.2% Step Time Lambda 8102000 162040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04951e+03 1.21573e+04 3.80865e+01 4.78090e+01 -9.18099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49998e+04 -1.52028e+04 -1.26720e+05 3.17069e+04 -9.50128e+04 Temperature Pressure (bar) Constr. rmsd 3.03292e+02 2.39200e+01 2.03849e-04 DD step 8102499 load imb.: force 17.5% Step Time Lambda 8102500 162050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17392e+03 1.23815e+04 2.78905e+01 6.91429e+01 -9.09308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48534e+04 -1.52647e+04 -1.25396e+05 3.15374e+04 -9.38591e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 -5.37782e+01 1.93293e-04 DD step 8102999 load imb.: force 19.8% Step Time Lambda 8103000 162060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07448e+03 1.22955e+04 4.40804e+01 3.36652e+01 -9.11286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50316e+04 -1.53314e+04 -1.26044e+05 3.08711e+04 -9.51729e+04 Temperature Pressure (bar) Constr. rmsd 2.95297e+02 -3.83961e+01 1.91730e-04 DD step 8103499 load imb.: force 18.6% Step Time Lambda 8103500 162070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95464e+03 1.20973e+04 3.03609e+01 6.33486e+01 -9.00832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52802e+04 -1.52626e+04 -1.25480e+05 3.09716e+04 -9.45087e+04 Temperature Pressure (bar) Constr. rmsd 2.96259e+02 9.49401e+00 1.94968e-04 DD step 8103999 load imb.: force 19.1% Step Time Lambda 8104000 162080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23352e+03 1.22430e+04 1.71122e+01 7.63692e+01 -9.11991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50109e+04 -1.52797e+04 -1.25920e+05 3.18142e+04 -9.41054e+04 Temperature Pressure (bar) Constr. rmsd 3.04319e+02 -8.48306e+00 2.00932e-04 DD step 8104499 load imb.: force 20.3% Step Time Lambda 8104500 162090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96792e+03 1.22306e+04 2.96132e+01 7.87038e+01 -9.13122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49027e+04 -1.50982e+04 -1.26006e+05 3.11224e+04 -9.48839e+04 Temperature Pressure (bar) Constr. rmsd 2.97701e+02 6.92448e+01 2.00238e-04 DD step 8104999 load imb.: force 19.7% Step Time Lambda 8105000 162100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26211e+03 1.24099e+04 3.95199e+01 7.62336e+01 -9.15203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52636e+04 -1.54842e+04 -1.26480e+05 3.15863e+04 -9.48941e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 -2.68442e+01 1.99039e-04 DD step 8105499 load imb.: force 17.4% Step Time Lambda 8105500 162110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18420e+03 1.22836e+04 4.19722e+01 7.02639e+01 -9.12503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47633e+04 -1.52717e+04 -1.25705e+05 3.10326e+04 -9.46727e+04 Temperature Pressure (bar) Constr. rmsd 2.96842e+02 -4.34964e+01 2.05396e-04 DD step 8105999 load imb.: force 17.2% Step Time Lambda 8106000 162120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01128e+03 1.23272e+04 2.91398e+01 8.23014e+01 -9.11166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51111e+04 -1.53736e+04 -1.26151e+05 3.14219e+04 -9.47295e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 -3.49697e+01 1.95399e-04 DD step 8106499 load imb.: force 20.2% Step Time Lambda 8106500 162130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10256e+03 1.23603e+04 2.39402e+01 7.32788e+01 -9.12375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46075e+04 -1.51615e+04 -1.25446e+05 3.15515e+04 -9.38949e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 -4.04691e+01 1.97468e-04 DD step 8106999 load imb.: force 21.2% Step Time Lambda 8107000 162140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19936e+03 1.23798e+04 3.63744e+01 7.36532e+01 -9.08606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51945e+04 -1.52482e+04 -1.25614e+05 3.14645e+04 -9.41497e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 1.29693e+02 1.95730e-04 Writing checkpoint, step 8107055 at Thu Nov 27 20:02:35 2014 DD step 8107499 load imb.: force 23.2% Step Time Lambda 8107500 162150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29318e+03 1.22093e+04 3.64264e+01 6.74295e+01 -9.08885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49700e+04 -1.53813e+04 -1.25633e+05 3.15390e+04 -9.40945e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 -4.46405e+01 1.88054e-04 DD step 8107999 load imb.: force 16.8% Step Time Lambda 8108000 162160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19255e+03 1.23618e+04 4.91106e+01 6.11729e+01 -9.09966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49976e+04 -1.53390e+04 -1.25669e+05 3.13410e+04 -9.43275e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 -8.57197e+01 2.11176e-04 DD step 8108499 load imb.: force 17.6% Step Time Lambda 8108500 162170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05539e+03 1.22862e+04 4.01684e+01 5.81700e+01 -9.08364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46177e+04 -1.52351e+04 -1.25249e+05 3.10213e+04 -9.42280e+04 Temperature Pressure (bar) Constr. rmsd 2.96734e+02 3.95110e+01 1.94945e-04 DD step 8108999 load imb.: force 19.8% Step Time Lambda 8109000 162180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14254e+03 1.23687e+04 4.11959e+01 5.11387e+01 -9.15501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52129e+04 -1.53948e+04 -1.26554e+05 3.13692e+04 -9.51851e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 7.40316e+01 2.00354e-04 DD step 8109499 load imb.: force 18.1% Step Time Lambda 8109500 162190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15975e+03 1.22955e+04 4.27761e+01 7.16602e+01 -9.14826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46314e+04 -1.53284e+04 -1.25873e+05 3.13622e+04 -9.45104e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 -4.17371e+00 1.97915e-04 DD step 8109999 load imb.: force 19.4% Step Time Lambda 8110000 162200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13856e+03 1.21369e+04 4.77671e+01 5.95188e+01 -9.09024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46722e+04 -1.52588e+04 -1.25451e+05 3.13740e+04 -9.40766e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 3.30452e+00 1.94683e-04 DD step 8110499 load imb.: force 21.3% Step Time Lambda 8110500 162210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97272e+03 1.23193e+04 3.79847e+01 7.40082e+01 -9.12156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49343e+04 -1.52546e+04 -1.26000e+05 3.13654e+04 -9.46350e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 8.25670e+01 1.87621e-04 DD step 8110999 load imb.: force 18.1% Step Time Lambda 8111000 162220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04504e+03 1.23283e+04 4.23369e+01 5.38696e+01 -9.11399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49049e+04 -1.53397e+04 -1.25915e+05 3.10650e+04 -9.48500e+04 Temperature Pressure (bar) Constr. rmsd 2.97152e+02 4.08045e+01 1.86203e-04 DD step 8111499 load imb.: force 16.4% Step Time Lambda 8111500 162230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03779e+03 1.20851e+04 5.01665e+01 5.93380e+01 -9.12474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47703e+04 -1.51005e+04 -1.25886e+05 3.12675e+04 -9.46182e+04 Temperature Pressure (bar) Constr. rmsd 2.99089e+02 6.05510e+00 1.94755e-04 DD step 8111999 load imb.: force 23.3% Step Time Lambda 8112000 162240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08317e+03 1.23524e+04 3.35883e+01 6.30469e+01 -9.11509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50787e+04 -1.51960e+04 -1.25893e+05 3.15461e+04 -9.43472e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 3.76451e+01 1.94673e-04 DD step 8112499 load imb.: force 18.0% Step Time Lambda 8112500 162250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24998e+03 1.21072e+04 2.00175e+01 5.87164e+01 -9.11352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49615e+04 -1.53232e+04 -1.25984e+05 3.15702e+04 -9.44137e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 6.55103e+00 2.04425e-04 DD step 8112999 load imb.: force 20.4% Step Time Lambda 8113000 162260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07085e+03 1.21956e+04 2.67886e+01 7.01212e+01 -9.11742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51004e+04 -1.53124e+04 -1.26224e+05 3.12965e+04 -9.49271e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 7.94274e+01 1.91444e-04 DD step 8113499 load imb.: force 19.1% Step Time Lambda 8113500 162270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06308e+03 1.22954e+04 3.38826e+01 7.34284e+01 -9.13710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47102e+04 -1.52837e+04 -1.25899e+05 3.17015e+04 -9.41976e+04 Temperature Pressure (bar) Constr. rmsd 3.03241e+02 -2.09735e+01 1.99932e-04 DD step 8113999 load imb.: force 20.2% Step Time Lambda 8114000 162280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02423e+03 1.22592e+04 4.03853e+01 6.78290e+01 -9.06078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53655e+04 -1.52803e+04 -1.25862e+05 3.14925e+04 -9.43695e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 5.17102e+01 1.98254e-04 DD step 8114499 load imb.: force 21.1% Step Time Lambda 8114500 162290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09769e+03 1.25375e+04 3.53234e+01 6.59025e+01 -9.09307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53040e+04 -1.54032e+04 -1.25901e+05 3.17500e+04 -9.41514e+04 Temperature Pressure (bar) Constr. rmsd 3.03704e+02 6.57179e+01 1.98527e-04 DD step 8114999 load imb.: force 19.4% Step Time Lambda 8115000 162300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97161e+03 1.25445e+04 3.17313e+01 6.52664e+01 -9.12128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53708e+04 -1.53582e+04 -1.26329e+05 3.19227e+04 -9.44060e+04 Temperature Pressure (bar) Constr. rmsd 3.05356e+02 -1.50382e+02 2.06056e-04 DD step 8115499 load imb.: force 17.7% Step Time Lambda 8115500 162310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04566e+03 1.22694e+04 2.82432e+01 7.28968e+01 -9.11738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52299e+04 -1.53364e+04 -1.26324e+05 3.11307e+04 -9.51932e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 -7.51526e+01 1.97146e-04 DD step 8115999 load imb.: force 20.9% Step Time Lambda 8116000 162320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00297e+03 1.22990e+04 2.99538e+01 5.77654e+01 -9.10188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44225e+04 -1.51824e+04 -1.25234e+05 3.10863e+04 -9.41478e+04 Temperature Pressure (bar) Constr. rmsd 2.97355e+02 8.18261e+00 2.07529e-04 DD step 8116499 load imb.: force 21.3% Step Time Lambda 8116500 162330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12236e+03 1.25716e+04 4.45577e+01 7.90695e+01 -9.09591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55065e+04 -1.53809e+04 -1.26029e+05 3.12814e+04 -9.47475e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 9.85580e+01 2.00657e-04 DD step 8116999 load imb.: force 17.2% Step Time Lambda 8117000 162340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96770e+03 1.22274e+04 3.71887e+01 4.71708e+01 -9.13158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49596e+04 -1.53112e+04 -1.26307e+05 3.12384e+04 -9.50687e+04 Temperature Pressure (bar) Constr. rmsd 2.98810e+02 -7.22930e+01 1.95234e-04 DD step 8117499 load imb.: force 17.9% Step Time Lambda 8117500 162350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18162e+03 1.25158e+04 2.17146e+01 5.92469e+01 -9.12510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55415e+04 -1.55159e+04 -1.26530e+05 3.10751e+04 -9.54548e+04 Temperature Pressure (bar) Constr. rmsd 2.97249e+02 -6.15887e+01 1.85527e-04 DD step 8117999 load imb.: force 19.1% Step Time Lambda 8118000 162360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13744e+03 1.23151e+04 3.54476e+01 5.63625e+01 -9.09902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46429e+04 -1.53442e+04 -1.25433e+05 3.12768e+04 -9.41561e+04 Temperature Pressure (bar) Constr. rmsd 2.99178e+02 1.27737e+01 1.95260e-04 DD step 8118499 load imb.: force 17.8% Step Time Lambda 8118500 162370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20760e+03 1.20713e+04 4.29372e+01 5.58318e+01 -9.12711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.52111e+04 -1.25878e+05 3.15110e+04 -9.43670e+04 Temperature Pressure (bar) Constr. rmsd 3.01418e+02 5.72460e+01 1.88765e-04 DD step 8118999 load imb.: force 18.5% Step Time Lambda 8119000 162380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02693e+03 1.23635e+04 4.64774e+01 7.99754e+01 -9.12481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52946e+04 -1.53257e+04 -1.26352e+05 3.14236e+04 -9.49279e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 8.89464e+01 1.98662e-04 DD step 8119499 load imb.: force 19.7% Step Time Lambda 8119500 162390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08340e+03 1.22219e+04 3.87177e+01 6.15858e+01 -9.10398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52914e+04 -1.52799e+04 -1.26205e+05 3.16455e+04 -9.45599e+04 Temperature Pressure (bar) Constr. rmsd 3.02704e+02 8.33848e+00 1.96129e-04 DD step 8119999 load imb.: force 19.2% Step Time Lambda 8120000 162400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14216e+03 1.23380e+04 2.27683e+01 5.61922e+01 -9.14231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53161e+04 -1.53198e+04 -1.26500e+05 3.12705e+04 -9.52293e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 -3.25063e+01 1.96009e-04 DD step 8120499 load imb.: force 19.1% Step Time Lambda 8120500 162410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07831e+03 1.22707e+04 2.09367e+01 4.28373e+01 -9.07563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49067e+04 -1.53433e+04 -1.25593e+05 3.08864e+04 -9.47071e+04 Temperature Pressure (bar) Constr. rmsd 2.95443e+02 2.10031e+01 2.01864e-04 DD step 8120999 load imb.: force 20.3% Step Time Lambda 8121000 162420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04389e+03 1.24892e+04 2.40865e+01 4.51532e+01 -9.10005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53862e+04 -1.54225e+04 -1.26207e+05 3.10316e+04 -9.51753e+04 Temperature Pressure (bar) Constr. rmsd 2.96832e+02 -4.54629e+01 1.91029e-04 DD step 8121499 load imb.: force 20.6% Step Time Lambda 8121500 162430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04996e+03 1.23672e+04 3.15722e+01 7.36629e+01 -9.11366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46793e+04 -1.52298e+04 -1.25523e+05 3.15337e+04 -9.39896e+04 Temperature Pressure (bar) Constr. rmsd 3.01635e+02 -4.65479e+01 1.98749e-04 DD step 8121999 load imb.: force 17.0% Step Time Lambda 8122000 162440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08489e+03 1.24174e+04 2.72917e+01 9.13345e+01 -9.15282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46893e+04 -1.53137e+04 -1.25910e+05 3.15055e+04 -9.44049e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 -6.92620e+01 1.88576e-04 DD step 8122499 load imb.: force 21.0% Step Time Lambda 8122500 162450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97506e+03 1.23474e+04 3.24423e+01 8.23905e+01 -9.10439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48026e+04 -1.53022e+04 -1.25711e+05 3.10129e+04 -9.46985e+04 Temperature Pressure (bar) Constr. rmsd 2.96654e+02 9.65193e+01 1.87381e-04 DD step 8122999 load imb.: force 19.9% Step Time Lambda 8123000 162460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92234e+03 1.24928e+04 3.14447e+01 5.93776e+01 -9.07111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47889e+04 -1.54179e+04 -1.25412e+05 3.11048e+04 -9.43072e+04 Temperature Pressure (bar) Constr. rmsd 2.97533e+02 -3.39808e+01 1.87834e-04 DD step 8123499 load imb.: force 21.7% Step Time Lambda 8123500 162470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95065e+03 1.21454e+04 4.82832e+01 5.76794e+01 -9.11718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44491e+04 -1.51389e+04 -1.25558e+05 3.15468e+04 -9.40110e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 1.71518e+01 1.93800e-04 DD step 8123999 load imb.: force 20.6% Step Time Lambda 8124000 162480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07537e+03 1.24721e+04 2.95701e+01 5.69846e+01 -9.06499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54334e+04 -1.52379e+04 -1.25687e+05 3.10853e+04 -9.46018e+04 Temperature Pressure (bar) Constr. rmsd 2.97346e+02 5.94335e+01 1.98104e-04 DD step 8124499 load imb.: force 18.6% Step Time Lambda 8124500 162490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85115e+03 1.24031e+04 2.94961e+01 7.45519e+01 -9.13461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47047e+04 -1.52125e+04 -1.25905e+05 3.12799e+04 -9.46251e+04 Temperature Pressure (bar) Constr. rmsd 2.99208e+02 -5.82097e+01 1.92000e-04 DD step 8124999 load imb.: force 19.3% Step Time Lambda 8125000 162500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01797e+03 1.21908e+04 2.96326e+01 7.55248e+01 -9.08854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39935e+04 -1.52926e+04 -1.24858e+05 3.16764e+04 -9.31811e+04 Temperature Pressure (bar) Constr. rmsd 3.03000e+02 8.56174e+01 1.91880e-04 DD step 8125499 load imb.: force 18.5% Step Time Lambda 8125500 162510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99979e+03 1.23368e+04 3.69071e+01 6.69415e+01 -9.16466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44759e+04 -1.53386e+04 -1.26021e+05 3.11113e+04 -9.49093e+04 Temperature Pressure (bar) Constr. rmsd 2.97595e+02 -1.93701e+01 2.07044e-04 DD step 8125999 load imb.: force 19.1% Step Time Lambda 8126000 162520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07705e+03 1.23322e+04 3.58117e+01 5.83671e+01 -9.10342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50627e+04 -1.54118e+04 -1.26005e+05 3.16934e+04 -9.43119e+04 Temperature Pressure (bar) Constr. rmsd 3.03163e+02 -7.53032e+01 1.93179e-04 DD step 8126499 load imb.: force 17.3% Step Time Lambda 8126500 162530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23429e+03 1.23374e+04 3.07277e+01 6.59259e+01 -9.09856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47288e+04 -1.53714e+04 -1.25417e+05 3.13327e+04 -9.40848e+04 Temperature Pressure (bar) Constr. rmsd 2.99713e+02 2.88846e+00 2.03047e-04 DD step 8126999 load imb.: force 17.0% Step Time Lambda 8127000 162540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16835e+03 1.21169e+04 3.22661e+01 5.52376e+01 -9.16400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42456e+04 -1.52604e+04 -1.25773e+05 3.12429e+04 -9.45304e+04 Temperature Pressure (bar) Constr. rmsd 2.98854e+02 -7.07336e+00 1.96114e-04 DD step 8127499 load imb.: force 20.9% Step Time Lambda 8127500 162550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99994e+03 1.22175e+04 3.40230e+01 6.09089e+01 -9.13032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42800e+04 -1.53491e+04 -1.25620e+05 3.16094e+04 -9.40106e+04 Temperature Pressure (bar) Constr. rmsd 3.02359e+02 -6.43728e+00 1.99978e-04 DD step 8127999 load imb.: force 17.8% Step Time Lambda 8128000 162560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09483e+03 1.23307e+04 2.44275e+01 5.61115e+01 -9.09617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46982e+04 -1.53236e+04 -1.25477e+05 3.13245e+04 -9.41529e+04 Temperature Pressure (bar) Constr. rmsd 2.99634e+02 -7.40828e+01 2.08302e-04 DD step 8128499 load imb.: force 22.8% Step Time Lambda 8128500 162570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07508e+03 1.23915e+04 1.59444e+01 6.17502e+01 -9.11487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49823e+04 -1.53856e+04 -1.25972e+05 3.17132e+04 -9.42591e+04 Temperature Pressure (bar) Constr. rmsd 3.03352e+02 -7.61754e+01 1.94361e-04 DD step 8128999 load imb.: force 20.4% Step Time Lambda 8129000 162580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20882e+03 1.23432e+04 3.40478e+01 6.85673e+01 -9.12050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49245e+04 -1.53909e+04 -1.25866e+05 3.09809e+04 -9.48848e+04 Temperature Pressure (bar) Constr. rmsd 2.96348e+02 -1.64817e+01 1.95817e-04 DD step 8129499 load imb.: force 21.1% Step Time Lambda 8129500 162590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01055e+03 1.21263e+04 2.20996e+01 8.45727e+01 -9.10474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46263e+04 -1.53164e+04 -1.25747e+05 3.12717e+04 -9.44749e+04 Temperature Pressure (bar) Constr. rmsd 2.99129e+02 -5.04212e+01 1.96112e-04 DD step 8129999 load imb.: force 20.2% Step Time Lambda 8130000 162600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78575e+03 1.23601e+04 1.86194e+01 4.85847e+01 -9.08901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46833e+04 -1.53032e+04 -1.25663e+05 3.13042e+04 -9.43593e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 7.64430e+01 1.91765e-04 DD step 8130499 load imb.: force 19.1% Step Time Lambda 8130500 162610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90109e+03 1.22594e+04 2.36023e+01 8.77993e+01 -9.08826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50518e+04 -1.53211e+04 -1.25984e+05 3.18638e+04 -9.41199e+04 Temperature Pressure (bar) Constr. rmsd 3.04792e+02 1.64523e+01 2.00327e-04 DD step 8130999 load imb.: force 17.9% Step Time Lambda 8131000 162620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26583e+03 1.22555e+04 2.05297e+01 6.15527e+01 -9.11163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47504e+04 -1.54438e+04 -1.25707e+05 3.16313e+04 -9.40759e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 6.80593e+01 2.03009e-04 DD step 8131499 load imb.: force 18.2% Step Time Lambda 8131500 162630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20953e+03 1.23622e+04 2.50416e+01 4.43797e+01 -9.12483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51928e+04 -1.53520e+04 -1.26152e+05 3.16894e+04 -9.44625e+04 Temperature Pressure (bar) Constr. rmsd 3.03125e+02 2.93079e+01 2.04101e-04 DD step 8131999 load imb.: force 20.1% Step Time Lambda 8132000 162640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12380e+03 1.24543e+04 3.78263e+01 5.77511e+01 -9.11478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49958e+04 -1.53312e+04 -1.25801e+05 3.17517e+04 -9.40493e+04 Temperature Pressure (bar) Constr. rmsd 3.03721e+02 -2.06324e+01 2.04380e-04 DD step 8132499 load imb.: force 20.2% Step Time Lambda 8132500 162650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16598e+03 1.21442e+04 3.77918e+01 7.47489e+01 -9.17714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41756e+04 -1.52839e+04 -1.25808e+05 3.14425e+04 -9.43657e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 -4.19952e+00 1.99445e-04 DD step 8132999 load imb.: force 17.6% Step Time Lambda 8133000 162660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99807e+03 1.22619e+04 2.55370e+01 6.13047e+01 -9.10688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46718e+04 -1.52592e+04 -1.25653e+05 3.10424e+04 -9.46104e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 -4.11577e+01 1.99145e-04 DD step 8133499 load imb.: force 16.5% Step Time Lambda 8133500 162670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82785e+03 1.23748e+04 3.11664e+01 6.28867e+01 -9.12600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42861e+04 -1.51392e+04 -1.25389e+05 3.11544e+04 -9.42342e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 -6.35831e+01 1.85134e-04 DD step 8133999 load imb.: force 17.3% Step Time Lambda 8134000 162680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04594e+03 1.22738e+04 3.89660e+01 4.10954e+01 -9.05533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51803e+04 -1.53417e+04 -1.25676e+05 3.08352e+04 -9.48404e+04 Temperature Pressure (bar) Constr. rmsd 2.94954e+02 6.50632e+01 1.99894e-04 DD step 8134499 load imb.: force 19.1% Step Time Lambda 8134500 162690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99899e+03 1.22217e+04 3.00218e+01 7.40682e+01 -9.09855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49714e+04 -1.52799e+04 -1.25912e+05 3.16561e+04 -9.42560e+04 Temperature Pressure (bar) Constr. rmsd 3.02806e+02 -5.39935e+01 2.04150e-04 DD step 8134999 load imb.: force 22.3% Step Time Lambda 8135000 162700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02205e+03 1.22877e+04 3.54210e+01 7.49529e+01 -9.14175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46753e+04 -1.52539e+04 -1.25927e+05 3.11274e+04 -9.47991e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 -6.29303e+01 1.88181e-04 DD step 8135499 load imb.: force 21.5% Step Time Lambda 8135500 162710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06170e+03 1.21447e+04 3.21760e+01 8.51226e+01 -9.12375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46579e+04 -1.51898e+04 -1.25762e+05 3.14068e+04 -9.43547e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 2.82536e+01 2.03013e-04 DD step 8135999 load imb.: force 18.8% Step Time Lambda 8136000 162720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04805e+03 1.23555e+04 2.69019e+01 7.65593e+01 -9.16087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52105e+04 -1.53466e+04 -1.26659e+05 3.16272e+04 -9.50317e+04 Temperature Pressure (bar) Constr. rmsd 3.02529e+02 5.57189e+01 1.93828e-04 DD step 8136499 load imb.: force 18.2% Step Time Lambda 8136500 162730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05716e+03 1.21513e+04 3.50568e+01 7.19257e+01 -9.14101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48594e+04 -1.51812e+04 -1.26135e+05 3.14324e+04 -9.47029e+04 Temperature Pressure (bar) Constr. rmsd 3.00666e+02 4.89932e+01 1.97829e-04 DD step 8136999 load imb.: force 20.8% Step Time Lambda 8137000 162740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16673e+03 1.22301e+04 2.46901e+01 7.53718e+01 -9.13906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45346e+04 -1.51635e+04 -1.25592e+05 3.13547e+04 -9.42371e+04 Temperature Pressure (bar) Constr. rmsd 2.99923e+02 8.16827e+01 1.87865e-04 DD step 8137499 load imb.: force 20.8% Step Time Lambda 8137500 162750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01039e+03 1.24457e+04 3.55362e+01 7.42740e+01 -9.05324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51323e+04 -1.52849e+04 -1.25384e+05 3.15935e+04 -9.37902e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 6.14887e+01 1.94638e-04 DD step 8137999 load imb.: force 20.3% Step Time Lambda 8138000 162760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16966e+03 1.21242e+04 3.41053e+01 8.88055e+01 -9.05618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46343e+04 -1.53409e+04 -1.25120e+05 3.17511e+04 -9.33691e+04 Temperature Pressure (bar) Constr. rmsd 3.03715e+02 -1.01756e+01 2.00554e-04 DD step 8138499 load imb.: force 21.1% Step Time Lambda 8138500 162770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01260e+03 1.23588e+04 1.70994e+01 7.49442e+01 -9.08413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46637e+04 -1.52844e+04 -1.25326e+05 3.15103e+04 -9.38157e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 -4.53112e+01 1.98531e-04 DD step 8138999 load imb.: force 17.8% Step Time Lambda 8139000 162780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04809e+03 1.24210e+04 1.97408e+01 6.20156e+01 -9.14520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49881e+04 -1.53322e+04 -1.26221e+05 3.09020e+04 -9.53195e+04 Temperature Pressure (bar) Constr. rmsd 2.95593e+02 -5.91413e+01 1.85688e-04 DD step 8139499 load imb.: force 18.5% Step Time Lambda 8139500 162790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96477e+03 1.24289e+04 4.31581e+01 6.00601e+01 -9.13914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47674e+04 -1.52811e+04 -1.25943e+05 3.15470e+04 -9.43961e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 -1.93330e+01 1.93092e-04 DD step 8139999 load imb.: force 18.7% Step Time Lambda 8140000 162800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05797e+03 1.21725e+04 2.27875e+01 8.06663e+01 -9.06747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46422e+04 -1.51680e+04 -1.25151e+05 3.17033e+04 -9.34476e+04 Temperature Pressure (bar) Constr. rmsd 3.03258e+02 9.76725e+01 2.00958e-04 DD step 8140499 load imb.: force 19.2% Step Time Lambda 8140500 162810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05883e+03 1.20641e+04 5.04444e+01 6.67069e+01 -9.12931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43872e+04 -1.51596e+04 -1.25600e+05 3.15592e+04 -9.40405e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 5.47554e+01 1.93677e-04 DD step 8140999 load imb.: force 19.3% Step Time Lambda 8141000 162820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94151e+03 1.22219e+04 2.25170e+01 7.07777e+01 -9.08037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50352e+04 -1.52580e+04 -1.25840e+05 3.10947e+04 -9.47456e+04 Temperature Pressure (bar) Constr. rmsd 2.97436e+02 1.07368e+02 1.92045e-04 DD step 8141499 load imb.: force 19.5% Step Time Lambda 8141500 162830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14935e+03 1.22439e+04 3.14217e+01 4.96767e+01 -9.10305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57364e+04 -1.54390e+04 -1.26732e+05 3.10000e+04 -9.57316e+04 Temperature Pressure (bar) Constr. rmsd 2.96531e+02 3.30830e+01 1.95359e-04 DD step 8141999 load imb.: force 19.9% Step Time Lambda 8142000 162840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94894e+03 1.21737e+04 2.05733e+01 6.75036e+01 -9.12251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44666e+04 -1.51663e+04 -1.25647e+05 3.11023e+04 -9.45451e+04 Temperature Pressure (bar) Constr. rmsd 2.97508e+02 -4.90247e+01 1.90784e-04 DD step 8142499 load imb.: force 18.3% Step Time Lambda 8142500 162850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09349e+03 1.22112e+04 3.62444e+01 6.53633e+01 -9.09798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48947e+04 -1.52261e+04 -1.25694e+05 3.19560e+04 -9.37383e+04 Temperature Pressure (bar) Constr. rmsd 3.05675e+02 8.04072e+01 1.98455e-04 DD step 8142999 load imb.: force 19.4% Step Time Lambda 8143000 162860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00142e+03 1.23534e+04 3.73447e+01 5.85592e+01 -9.01934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50347e+04 -1.51491e+04 -1.24926e+05 3.11890e+04 -9.37375e+04 Temperature Pressure (bar) Constr. rmsd 2.98338e+02 1.24751e+01 1.85669e-04 DD step 8143499 load imb.: force 19.4% Step Time Lambda 8143500 162870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02274e+03 1.21463e+04 4.37374e+01 9.30097e+01 -9.11425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46637e+04 -1.51931e+04 -1.25694e+05 3.12735e+04 -9.44201e+04 Temperature Pressure (bar) Constr. rmsd 2.99147e+02 -2.95010e+01 2.06538e-04 DD step 8143999 load imb.: force 19.6% Step Time Lambda 8144000 162880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13481e+03 1.21816e+04 4.58985e+01 6.68475e+01 -9.12071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42150e+04 -1.52257e+04 -1.25219e+05 3.12670e+04 -9.39516e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 -7.65817e+01 2.06803e-04 DD step 8144499 load imb.: force 20.2% Step Time Lambda 8144500 162890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07236e+03 1.23440e+04 2.31077e+01 4.53032e+01 -9.14884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44887e+04 -1.52078e+04 -1.25700e+05 3.08927e+04 -9.48073e+04 Temperature Pressure (bar) Constr. rmsd 2.95504e+02 1.22883e+01 1.88201e-04 DD step 8144999 load imb.: force 23.0% Step Time Lambda 8145000 162900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04649e+03 1.21754e+04 1.87757e+01 7.39375e+01 -9.04915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49771e+04 -1.52771e+04 -1.25431e+05 3.11648e+04 -9.42663e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 -5.43197e+01 1.85990e-04 DD step 8145499 load imb.: force 17.2% Step Time Lambda 8145500 162910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97358e+03 1.23687e+04 2.49618e+01 5.12558e+01 -9.17698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45605e+04 -1.51003e+04 -1.26012e+05 3.10521e+04 -9.49600e+04 Temperature Pressure (bar) Constr. rmsd 2.97029e+02 9.78408e+01 1.83757e-04 DD step 8145999 load imb.: force 18.9% Step Time Lambda 8146000 162920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20221e+03 1.23304e+04 3.85867e+01 5.28278e+01 -9.14234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48699e+04 -1.54515e+04 -1.26121e+05 3.14641e+04 -9.46567e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 -5.16363e+01 2.00797e-04 DD step 8146499 load imb.: force 19.3% Step Time Lambda 8146500 162930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00200e+03 1.23678e+04 3.21716e+01 4.59111e+01 -9.13429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47730e+04 -1.54686e+04 -1.26137e+05 3.10293e+04 -9.51073e+04 Temperature Pressure (bar) Constr. rmsd 2.96810e+02 -5.90252e+01 1.77260e-04 DD step 8146999 load imb.: force 20.5% Step Time Lambda 8147000 162940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11688e+03 1.22668e+04 2.75479e+01 6.39309e+01 -9.06662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44901e+04 -1.52662e+04 -1.24947e+05 3.16512e+04 -9.32962e+04 Temperature Pressure (bar) Constr. rmsd 3.02760e+02 -6.79684e+01 1.94386e-04 DD step 8147499 load imb.: force 21.0% Step Time Lambda 8147500 162950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11840e+03 1.22955e+04 3.60479e+01 5.17123e+01 -9.09868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50671e+04 -1.53124e+04 -1.25865e+05 3.13637e+04 -9.45010e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 9.87980e+00 2.01360e-04 DD step 8147999 load imb.: force 17.1% Step Time Lambda 8148000 162960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01344e+03 1.24949e+04 4.04033e+01 7.62274e+01 -9.09071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48122e+04 -1.54174e+04 -1.25512e+05 3.13877e+04 -9.41241e+04 Temperature Pressure (bar) Constr. rmsd 3.00239e+02 -1.26371e+01 1.99573e-04 DD step 8148499 load imb.: force 18.2% Step Time Lambda 8148500 162970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07977e+03 1.24012e+04 2.55066e+01 4.92642e+01 -9.10847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50508e+04 -1.54007e+04 -1.25981e+05 3.11395e+04 -9.48410e+04 Temperature Pressure (bar) Constr. rmsd 2.97865e+02 -5.03436e+01 2.00546e-04 DD step 8148999 load imb.: force 19.4% Step Time Lambda 8149000 162980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20211e+03 1.22687e+04 2.43043e+01 4.04437e+01 -9.20053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48899e+04 -1.51769e+04 -1.26537e+05 3.11122e+04 -9.54244e+04 Temperature Pressure (bar) Constr. rmsd 2.97603e+02 4.34378e+01 1.96228e-04 DD step 8149499 load imb.: force 20.4% Step Time Lambda 8149500 162990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05400e+03 1.22451e+04 3.11175e+01 7.10465e+01 -9.18245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43488e+04 -1.53378e+04 -1.26110e+05 3.18324e+04 -9.42774e+04 Temperature Pressure (bar) Constr. rmsd 3.04492e+02 -2.35249e+01 1.99254e-04 DD step 8149999 load imb.: force 18.7% Step Time Lambda 8150000 163000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20302e+03 1.22837e+04 2.22101e+01 7.18222e+01 -9.12264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52579e+04 -1.54909e+04 -1.26394e+05 3.15057e+04 -9.48887e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 4.74301e+00 1.91685e-04 DD step 8150499 load imb.: force 18.2% Step Time Lambda 8150500 163010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12524e+03 1.21082e+04 5.28291e+01 5.72986e+01 -9.08351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43215e+04 -1.52448e+04 -1.25058e+05 3.14076e+04 -9.36502e+04 Temperature Pressure (bar) Constr. rmsd 3.00429e+02 1.84115e+01 1.98323e-04 DD step 8150999 load imb.: force 19.7% Step Time Lambda 8151000 163020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04183e+03 1.18848e+04 3.02279e+01 5.66893e+01 -9.07952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39985e+04 -1.50580e+04 -1.24838e+05 3.16945e+04 -9.31437e+04 Temperature Pressure (bar) Constr. rmsd 3.03173e+02 8.67425e+01 1.97648e-04 DD step 8151499 load imb.: force 16.6% Step Time Lambda 8151500 163030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24735e+03 1.23373e+04 2.67011e+01 6.04796e+01 -9.08100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47636e+04 -1.54623e+04 -1.25364e+05 3.12601e+04 -9.41038e+04 Temperature Pressure (bar) Constr. rmsd 2.99018e+02 -7.63151e+01 1.91926e-04 DD step 8151999 load imb.: force 19.5% Step Time Lambda 8152000 163040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98941e+03 1.24981e+04 4.22301e+01 5.30595e+01 -9.06264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56052e+04 -1.53945e+04 -1.26043e+05 3.16288e+04 -9.44145e+04 Temperature Pressure (bar) Constr. rmsd 3.02545e+02 4.24435e+01 2.02009e-04 DD step 8152499 load imb.: force 16.2% Step Time Lambda 8152500 163050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94881e+03 1.21107e+04 3.51010e+01 4.75609e+01 -9.06389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49138e+04 -1.52492e+04 -1.25660e+05 3.09202e+04 -9.47395e+04 Temperature Pressure (bar) Constr. rmsd 2.95767e+02 -4.30041e+01 1.84866e-04 DD step 8152999 load imb.: force 18.1% Step Time Lambda 8153000 163060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11433e+03 1.22583e+04 2.11177e+01 6.13279e+01 -9.07265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52175e+04 -1.53660e+04 -1.25855e+05 3.14277e+04 -9.44272e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 7.65462e+00 2.07287e-04 DD step 8153499 load imb.: force 20.2% Step Time Lambda 8153500 163070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76985e+03 1.21952e+04 4.46943e+01 5.28875e+01 -9.05782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52419e+04 -1.53405e+04 -1.26098e+05 3.14454e+04 -9.46526e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 -6.14549e+00 1.86651e-04 DD step 8153999 load imb.: force 18.3% Step Time Lambda 8154000 163080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14516e+03 1.21619e+04 2.56371e+01 6.74255e+01 -9.13061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.52648e+04 -1.26063e+05 3.17146e+04 -9.43482e+04 Temperature Pressure (bar) Constr. rmsd 3.03366e+02 9.88943e+01 1.96656e-04 DD step 8154499 load imb.: force 20.0% Step Time Lambda 8154500 163090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18080e+03 1.22398e+04 4.26428e+01 6.96157e+01 -9.11346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48578e+04 -1.53565e+04 -1.25816e+05 3.16978e+04 -9.41181e+04 Temperature Pressure (bar) Constr. rmsd 3.03205e+02 -5.01743e+01 2.05887e-04 DD step 8154999 load imb.: force 23.1% Step Time Lambda 8155000 163100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86770e+03 1.23095e+04 3.51872e+01 4.84244e+01 -9.14471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53364e+04 -1.53252e+04 -1.26848e+05 3.09610e+04 -9.58870e+04 Temperature Pressure (bar) Constr. rmsd 2.96157e+02 1.20382e+02 1.87256e-04 DD step 8155499 load imb.: force 20.6% Step Time Lambda 8155500 163110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83144e+03 1.23023e+04 4.16760e+01 4.26715e+01 -9.09970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44283e+04 -1.52206e+04 -1.25428e+05 3.08531e+04 -9.45747e+04 Temperature Pressure (bar) Constr. rmsd 2.95125e+02 2.64555e+01 1.89537e-04 DD step 8155999 load imb.: force 19.3% Step Time Lambda 8156000 163120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12562e+03 1.22777e+04 3.05954e+01 6.26124e+01 -9.18646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44918e+04 -1.52235e+04 -1.26083e+05 3.14503e+04 -9.46331e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 -1.35202e+02 2.01013e-04 DD step 8156499 load imb.: force 16.0% Step Time Lambda 8156500 163130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03661e+03 1.25685e+04 3.09505e+01 4.50387e+01 -9.09849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51907e+04 -1.54702e+04 -1.25965e+05 3.17880e+04 -9.41767e+04 Temperature Pressure (bar) Constr. rmsd 3.04068e+02 -6.21793e+01 1.90497e-04 DD step 8156999 load imb.: force 19.7% Step Time Lambda 8157000 163140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15302e+03 1.22054e+04 2.37862e+01 8.03294e+01 -9.15166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46655e+04 -1.51524e+04 -1.25872e+05 3.16950e+04 -9.41769e+04 Temperature Pressure (bar) Constr. rmsd 3.03178e+02 -1.70227e+01 2.01454e-04 DD step 8157499 load imb.: force 21.1% Step Time Lambda 8157500 163150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07207e+03 1.21739e+04 4.23549e+01 7.75709e+01 -9.09856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43802e+04 -1.51836e+04 -1.25184e+05 3.14904e+04 -9.36931e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 4.51358e+01 1.96205e-04 DD step 8157999 load imb.: force 18.2% Step Time Lambda 8158000 163160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06709e+03 1.22409e+04 2.95461e+01 5.79938e+01 -9.13861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44403e+04 -1.52800e+04 -1.25711e+05 3.13926e+04 -9.43183e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 -4.08670e+01 2.00031e-04 DD step 8158499 load imb.: force 19.2% Step Time Lambda 8158500 163170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03905e+03 1.23757e+04 2.03393e+01 5.31246e+01 -9.05021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44655e+04 -1.52685e+04 -1.24748e+05 3.14862e+04 -9.32617e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 -8.32899e+01 1.84490e-04 DD step 8158999 load imb.: force 18.2% Step Time Lambda 8159000 163180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18866e+03 1.21482e+04 3.70602e+01 6.83433e+01 -9.14018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46822e+04 -1.52055e+04 -1.25847e+05 3.11475e+04 -9.46997e+04 Temperature Pressure (bar) Constr. rmsd 2.97941e+02 -4.59802e+01 2.04735e-04 DD step 8159499 load imb.: force 17.4% Step Time Lambda 8159500 163190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90776e+03 1.23704e+04 3.62504e+01 6.69999e+01 -9.14486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49103e+04 -1.53450e+04 -1.26323e+05 3.15353e+04 -9.47872e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 -4.75081e+01 2.04345e-04 DD step 8159999 load imb.: force 19.4% Step Time Lambda 8160000 163200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08242e+03 1.23129e+04 2.54839e+01 5.45170e+01 -9.10348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44988e+04 -1.52857e+04 -1.25344e+05 3.13984e+04 -9.39457e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -1.38956e+01 1.92912e-04 DD step 8160499 load imb.: force 21.7% Step Time Lambda 8160500 163210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03359e+03 1.22626e+04 3.78531e+01 6.06579e+01 -9.09423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51934e+04 -1.52507e+04 -1.25992e+05 3.10633e+04 -9.49284e+04 Temperature Pressure (bar) Constr. rmsd 2.97135e+02 -4.63858e+01 1.94948e-04 DD step 8160999 load imb.: force 20.0% Step Time Lambda 8161000 163220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03212e+03 1.21376e+04 2.37091e+01 5.79108e+01 -9.09399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48996e+04 -1.52641e+04 -1.25852e+05 3.15764e+04 -9.42759e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 2.88074e+01 1.98210e-04 DD step 8161499 load imb.: force 21.2% Step Time Lambda 8161500 163230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08196e+03 1.22204e+04 2.48707e+01 5.49329e+01 -9.04663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48953e+04 -1.51636e+04 -1.25143e+05 3.15122e+04 -9.36308e+04 Temperature Pressure (bar) Constr. rmsd 3.01430e+02 3.96114e+01 2.04401e-04 DD step 8161999 load imb.: force 19.2% Step Time Lambda 8162000 163240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01981e+03 1.21205e+04 1.93711e+01 7.39461e+01 -9.08864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48018e+04 -1.52389e+04 -1.25694e+05 3.14562e+04 -9.42373e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 3.06737e+01 1.94956e-04 DD step 8162499 load imb.: force 18.9% Step Time Lambda 8162500 163250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04123e+03 1.24324e+04 2.83198e+01 5.75467e+01 -9.09425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52281e+04 -1.53564e+04 -1.25968e+05 3.11651e+04 -9.48024e+04 Temperature Pressure (bar) Constr. rmsd 2.98109e+02 -2.36091e+01 1.95123e-04 DD step 8162999 load imb.: force 19.8% Step Time Lambda 8163000 163260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15966e+03 1.17362e+04 2.32358e+01 4.41302e+01 -9.09878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40469e+04 -1.50497e+04 -1.25121e+05 3.17031e+04 -9.34181e+04 Temperature Pressure (bar) Constr. rmsd 3.03256e+02 4.14990e+00 1.89197e-04 DD step 8163499 load imb.: force 19.6% Step Time Lambda 8163500 163270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12414e+03 1.21084e+04 3.29624e+01 7.53017e+01 -9.09820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43604e+04 -1.53172e+04 -1.25319e+05 3.13303e+04 -9.39885e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 1.96990e+01 1.80753e-04 DD step 8163999 load imb.: force 20.1% Step Time Lambda 8164000 163280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05730e+03 1.22076e+04 1.63017e+01 6.36537e+01 -9.10401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50068e+04 -1.52005e+04 -1.25903e+05 3.20332e+04 -9.38694e+04 Temperature Pressure (bar) Constr. rmsd 3.06413e+02 -7.96461e+01 1.97753e-04 DD step 8164499 load imb.: force 17.3% Step Time Lambda 8164500 163290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08694e+03 1.23289e+04 3.59263e+01 4.48085e+01 -9.11903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49789e+04 -1.53520e+04 -1.26025e+05 3.11193e+04 -9.49052e+04 Temperature Pressure (bar) Constr. rmsd 2.97671e+02 -8.57847e+01 1.90892e-04 DD step 8164999 load imb.: force 18.7% Step Time Lambda 8165000 163300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31777e+03 1.24501e+04 3.09084e+01 6.39583e+01 -9.15418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52564e+04 -1.54103e+04 -1.26346e+05 3.12270e+04 -9.51187e+04 Temperature Pressure (bar) Constr. rmsd 2.98701e+02 -8.12004e+00 1.93935e-04 DD step 8165499 load imb.: force 20.4% Step Time Lambda 8165500 163310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84348e+03 1.24032e+04 4.79178e+01 5.20952e+01 -9.18871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47338e+04 -1.51803e+04 -1.26455e+05 3.12989e+04 -9.51556e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 -1.09280e+02 1.91457e-04 DD step 8165999 load imb.: force 19.0% Step Time Lambda 8166000 163320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92532e+03 1.23816e+04 3.21685e+01 6.50778e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51898e+04 -1.53051e+04 -1.26427e+05 3.09118e+04 -9.55149e+04 Temperature Pressure (bar) Constr. rmsd 2.95686e+02 -6.57765e+01 1.83794e-04 DD step 8166499 load imb.: force 20.8% Step Time Lambda 8166500 163330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03972e+03 1.22510e+04 2.52856e+01 6.68405e+01 -9.07339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49496e+04 -1.52639e+04 -1.25565e+05 3.12236e+04 -9.43409e+04 Temperature Pressure (bar) Constr. rmsd 2.98669e+02 3.08969e+01 1.86196e-04 DD step 8166999 load imb.: force 22.8% Step Time Lambda 8167000 163340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10235e+03 1.25048e+04 4.03035e+01 6.44923e+01 -9.07844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50122e+04 -1.53978e+04 -1.25482e+05 3.12634e+04 -9.42191e+04 Temperature Pressure (bar) Constr. rmsd 2.99050e+02 -1.76793e+01 1.99455e-04 DD step 8167499 load imb.: force 17.8% Step Time Lambda 8167500 163350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01021e+03 1.21952e+04 3.58952e+01 4.19566e+01 -9.07752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.53017e+04 -1.25517e+05 3.15646e+04 -9.39521e+04 Temperature Pressure (bar) Constr. rmsd 3.01931e+02 -4.10385e+01 2.06591e-04 DD step 8167999 load imb.: force 23.8% Step Time Lambda 8168000 163360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06873e+03 1.21239e+04 3.55442e+01 5.69292e+01 -9.09860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49843e+04 -1.51874e+04 -1.25873e+05 3.12081e+04 -9.46644e+04 Temperature Pressure (bar) Constr. rmsd 2.98521e+02 7.67691e+01 1.94154e-04 DD step 8168499 load imb.: force 19.3% Step Time Lambda 8168500 163370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97562e+03 1.22061e+04 2.39336e+01 4.22021e+01 -9.09662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48359e+04 -1.52667e+04 -1.25821e+05 3.10117e+04 -9.48093e+04 Temperature Pressure (bar) Constr. rmsd 2.96642e+02 5.83306e+01 1.87004e-04 DD step 8168999 load imb.: force 19.5% Step Time Lambda 8169000 163380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15302e+03 1.20546e+04 2.73883e+01 5.73119e+01 -9.12120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45017e+04 -1.52745e+04 -1.25696e+05 3.10516e+04 -9.46443e+04 Temperature Pressure (bar) Constr. rmsd 2.97024e+02 -1.93196e+01 1.98598e-04 DD step 8169499 load imb.: force 16.7% Step Time Lambda 8169500 163390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24656e+03 1.21797e+04 4.50968e+01 9.82158e+01 -9.12157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50962e+04 -1.53692e+04 -1.26112e+05 3.14644e+04 -9.46472e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 2.48408e+01 1.81481e-04 DD step 8169999 load imb.: force 19.7% Step Time Lambda 8170000 163400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12916e+03 1.21137e+04 3.69027e+01 8.40239e+01 -9.11615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42078e+04 -1.53125e+04 -1.25318e+05 3.12889e+04 -9.40292e+04 Temperature Pressure (bar) Constr. rmsd 2.99293e+02 7.68288e+01 1.91133e-04 DD step 8170499 load imb.: force 22.2% Step Time Lambda 8170500 163410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19782e+03 1.20001e+04 2.40558e+01 8.41021e+01 -9.08613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46589e+04 -1.51908e+04 -1.25405e+05 3.14299e+04 -9.39749e+04 Temperature Pressure (bar) Constr. rmsd 3.00642e+02 1.40102e+01 1.96442e-04 DD step 8170999 load imb.: force 21.5% Step Time Lambda 8171000 163420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97899e+03 1.19881e+04 2.51524e+01 3.92594e+01 -9.16932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41332e+04 -1.50859e+04 -1.25881e+05 3.19423e+04 -9.39385e+04 Temperature Pressure (bar) Constr. rmsd 3.05543e+02 -1.59753e+00 2.00991e-04 DD step 8171499 load imb.: force 19.4% Step Time Lambda 8171500 163430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05133e+03 1.21107e+04 2.31371e+01 4.31440e+01 -9.06246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48233e+04 -1.51610e+04 -1.25381e+05 3.14871e+04 -9.38935e+04 Temperature Pressure (bar) Constr. rmsd 3.01190e+02 3.18670e+01 1.90994e-04 DD step 8171999 load imb.: force 18.2% Step Time Lambda 8172000 163440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06519e+03 1.23680e+04 2.80889e+01 5.56897e+01 -9.12814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47254e+04 -1.52061e+04 -1.25696e+05 3.09704e+04 -9.47255e+04 Temperature Pressure (bar) Constr. rmsd 2.96247e+02 -1.40941e+01 1.89524e-04 DD step 8172499 load imb.: force 23.7% Step Time Lambda 8172500 163450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10160e+03 1.24680e+04 2.76860e+01 6.44006e+01 -9.11900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53881e+04 -1.54242e+04 -1.26341e+05 3.11812e+04 -9.51595e+04 Temperature Pressure (bar) Constr. rmsd 2.98263e+02 4.88173e+01 1.92507e-04 DD step 8172999 load imb.: force 26.3% Step Time Lambda 8173000 163460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95718e+03 1.21949e+04 3.37405e+01 6.38167e+01 -9.06022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51131e+04 -1.53292e+04 -1.25795e+05 3.14074e+04 -9.43875e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 -1.32195e+01 1.93985e-04 DD step 8173499 load imb.: force 18.3% Step Time Lambda 8173500 163470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95092e+03 1.20869e+04 3.02233e+01 9.42670e+01 -9.11005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47883e+04 -1.51117e+04 -1.25838e+05 3.15083e+04 -9.43298e+04 Temperature Pressure (bar) Constr. rmsd 3.01392e+02 1.47338e+01 2.05435e-04 DD step 8173999 load imb.: force 20.0% Step Time Lambda 8174000 163480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17797e+03 1.23022e+04 2.61072e+01 4.47735e+01 -9.14729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48123e+04 -1.53623e+04 -1.26096e+05 3.16419e+04 -9.44545e+04 Temperature Pressure (bar) Constr. rmsd 3.02670e+02 -8.13995e+01 1.92877e-04 DD step 8174499 load imb.: force 20.5% Step Time Lambda 8174500 163490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99207e+03 1.20820e+04 3.11213e+01 8.05537e+01 -9.04151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45960e+04 -1.51641e+04 -1.24989e+05 3.16120e+04 -9.33775e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 -6.48989e+01 1.92869e-04 DD step 8174999 load imb.: force 17.7% Step Time Lambda 8175000 163500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17960e+03 1.24717e+04 3.43924e+01 7.56590e+01 -9.14154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48759e+04 -1.53003e+04 -1.25830e+05 3.16392e+04 -9.41911e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 6.20768e+00 2.07122e-04 DD step 8175499 load imb.: force 19.2% Step Time Lambda 8175500 163510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03943e+03 1.22754e+04 2.20975e+01 7.30761e+01 -9.09494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49272e+04 -1.52341e+04 -1.25701e+05 3.15750e+04 -9.41258e+04 Temperature Pressure (bar) Constr. rmsd 3.02030e+02 6.23334e+01 2.07092e-04 DD step 8175999 load imb.: force 19.0% Step Time Lambda 8176000 163520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06498e+03 1.21019e+04 1.84404e+01 6.39302e+01 -9.11479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48310e+04 -1.51413e+04 -1.25871e+05 3.11679e+04 -9.47030e+04 Temperature Pressure (bar) Constr. rmsd 2.98137e+02 2.07141e+01 2.02049e-04 DD step 8176499 load imb.: force 19.2% Step Time Lambda 8176500 163530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30677e+03 1.23043e+04 3.60290e+01 5.66956e+01 -9.16973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43687e+04 -1.53454e+04 -1.25708e+05 3.10196e+04 -9.46880e+04 Temperature Pressure (bar) Constr. rmsd 2.96718e+02 -9.92475e+01 2.02977e-04 DD step 8176999 load imb.: force 19.2% Step Time Lambda 8177000 163540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04249e+03 1.22327e+04 1.93997e+01 6.20208e+01 -9.15287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45239e+04 -1.51555e+04 -1.25852e+05 3.14929e+04 -9.43587e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 -3.45812e+01 1.87798e-04 DD step 8177499 load imb.: force 18.3% Step Time Lambda 8177500 163550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90050e+03 1.24654e+04 3.38765e+01 6.37724e+01 -9.11334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52069e+04 -1.52367e+04 -1.26113e+05 3.17066e+04 -9.44068e+04 Temperature Pressure (bar) Constr. rmsd 3.03289e+02 5.16297e+00 1.86468e-04 DD step 8177999 load imb.: force 17.3% Step Time Lambda 8178000 163560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91545e+03 1.25403e+04 3.37337e+01 4.48986e+01 -9.07266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55384e+04 -1.53161e+04 -1.26047e+05 3.12853e+04 -9.47614e+04 Temperature Pressure (bar) Constr. rmsd 2.99259e+02 -2.39779e+01 1.95649e-04 DD step 8178499 load imb.: force 18.4% Step Time Lambda 8178500 163570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01876e+03 1.22376e+04 2.82502e+01 6.13897e+01 -9.13980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45720e+04 -1.52506e+04 -1.25875e+05 3.16566e+04 -9.42180e+04 Temperature Pressure (bar) Constr. rmsd 3.02811e+02 3.02273e+01 1.91133e-04 DD step 8178999 load imb.: force 17.6% Step Time Lambda 8179000 163580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03124e+03 1.24851e+04 4.44423e+01 6.95666e+01 -9.10510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41639e+04 -1.53201e+04 -1.24905e+05 3.15222e+04 -9.33825e+04 Temperature Pressure (bar) Constr. rmsd 3.01525e+02 -6.79352e+01 1.93940e-04 DD step 8179499 load imb.: force 23.4% Step Time Lambda 8179500 163590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04183e+03 1.22425e+04 3.24803e+01 5.91220e+01 -9.12240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50265e+04 -1.52803e+04 -1.26155e+05 3.14617e+04 -9.46931e+04 Temperature Pressure (bar) Constr. rmsd 3.00947e+02 5.84425e+01 1.94669e-04 DD step 8179999 load imb.: force 21.0% Step Time Lambda 8180000 163600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09915e+03 1.20450e+04 2.50442e+01 5.63661e+01 -9.16509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41939e+04 -1.52219e+04 -1.25841e+05 3.14709e+04 -9.43702e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 -6.87810e+01 1.98609e-04 DD step 8180499 load imb.: force 18.1% Step Time Lambda 8180500 163610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07451e+03 1.21347e+04 3.48126e+01 5.26123e+01 -9.13729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45600e+04 -1.52147e+04 -1.25851e+05 3.16015e+04 -9.42494e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 1.27664e+02 1.88553e-04 DD step 8180999 load imb.: force 22.3% Step Time Lambda 8181000 163620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96127e+03 1.21953e+04 3.73930e+01 8.13250e+01 -9.13340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47541e+04 -1.52122e+04 -1.26025e+05 3.14848e+04 -9.45402e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 -2.59160e+01 1.95507e-04 DD step 8181499 load imb.: force 22.6% Step Time Lambda 8181500 163630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92834e+03 1.23243e+04 4.22189e+01 5.72575e+01 -9.09557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48180e+04 -1.53406e+04 -1.25762e+05 3.14424e+04 -9.43198e+04 Temperature Pressure (bar) Constr. rmsd 3.00762e+02 -3.14188e+00 2.05579e-04 DD step 8181999 load imb.: force 20.4% Step Time Lambda 8182000 163640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11447e+03 1.20732e+04 3.02765e+01 7.76996e+01 -9.08090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49866e+04 -1.52752e+04 -1.25775e+05 3.15569e+04 -9.42181e+04 Temperature Pressure (bar) Constr. rmsd 3.01857e+02 1.33879e+02 1.94752e-04 DD step 8182499 load imb.: force 19.1% Step Time Lambda 8182500 163650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10876e+03 1.20938e+04 3.33417e+01 5.15684e+01 -9.09504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48361e+04 -1.51602e+04 -1.25659e+05 3.12425e+04 -9.44167e+04 Temperature Pressure (bar) Constr. rmsd 2.98850e+02 2.62201e+01 1.93860e-04 DD step 8182999 load imb.: force 20.7% Step Time Lambda 8183000 163660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15706e+03 1.22150e+04 2.70089e+01 8.65617e+01 -9.09478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55432e+04 -1.54600e+04 -1.26465e+05 3.15208e+04 -9.49446e+04 Temperature Pressure (bar) Constr. rmsd 3.01512e+02 2.12312e+01 1.92509e-04 DD step 8183499 load imb.: force 22.0% Step Time Lambda 8183500 163670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18849e+03 1.25491e+04 3.25338e+01 5.04444e+01 -9.11717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54491e+04 -1.54281e+04 -1.26228e+05 3.10532e+04 -9.51751e+04 Temperature Pressure (bar) Constr. rmsd 2.97039e+02 -3.48243e+01 1.97062e-04 DD step 8183999 load imb.: force 18.9% Step Time Lambda 8184000 163680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17363e+03 1.22497e+04 2.43590e+01 4.99145e+01 -9.09021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52110e+04 -1.52912e+04 -1.25907e+05 3.10418e+04 -9.48647e+04 Temperature Pressure (bar) Constr. rmsd 2.96930e+02 1.71911e+01 2.01584e-04 DD step 8184499 load imb.: force 21.9% Step Time Lambda 8184500 163690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03061e+03 1.23798e+04 3.07577e+01 7.55857e+01 -9.13893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48072e+04 -1.53695e+04 -1.26049e+05 3.15178e+04 -9.45315e+04 Temperature Pressure (bar) Constr. rmsd 3.01483e+02 -2.80051e+01 2.09132e-04 DD step 8184999 load imb.: force 20.2% Step Time Lambda 8185000 163700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93153e+03 1.22137e+04 3.93174e+01 6.50065e+01 -9.14157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49187e+04 -1.52401e+04 -1.26325e+05 3.16951e+04 -9.46299e+04 Temperature Pressure (bar) Constr. rmsd 3.03179e+02 -4.56870e+01 1.93690e-04 DD step 8185499 load imb.: force 18.2% Step Time Lambda 8185500 163710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01942e+03 1.23495e+04 3.40224e+01 7.43550e+01 -9.12028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48192e+04 -1.53732e+04 -1.25918e+05 3.14452e+04 -9.44727e+04 Temperature Pressure (bar) Constr. rmsd 3.00789e+02 1.50789e+01 2.03662e-04 DD step 8185999 load imb.: force 17.6% Step Time Lambda 8186000 163720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11994e+03 1.20517e+04 3.30618e+01 6.10135e+01 -9.13698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45227e+04 -1.52204e+04 -1.25847e+05 3.14471e+04 -9.44000e+04 Temperature Pressure (bar) Constr. rmsd 3.00807e+02 4.68190e+01 1.98271e-04 DD step 8186499 load imb.: force 17.4% Step Time Lambda 8186500 163730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23851e+03 1.24252e+04 3.27149e+01 6.69259e+01 -9.11527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51846e+04 -1.54171e+04 -1.25991e+05 3.11339e+04 -9.48571e+04 Temperature Pressure (bar) Constr. rmsd 2.97811e+02 4.94980e+00 2.05035e-04 DD step 8186999 load imb.: force 20.0% Step Time Lambda 8187000 163740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09610e+03 1.20703e+04 3.99740e+01 6.73067e+01 -9.08569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47984e+04 -1.53213e+04 -1.25703e+05 3.11418e+04 -9.45612e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 1.00269e+01 1.87951e-04 DD step 8187499 load imb.: force 20.3% Step Time Lambda 8187500 163750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11356e+03 1.23379e+04 2.63425e+01 8.52087e+01 -9.06462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52510e+04 -1.53650e+04 -1.25699e+05 3.11981e+04 -9.45010e+04 Temperature Pressure (bar) Constr. rmsd 2.98425e+02 2.75668e+01 1.94381e-04 DD step 8187999 load imb.: force 19.6% Step Time Lambda 8188000 163760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00485e+03 1.22133e+04 2.28318e+01 6.34865e+01 -9.11800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42642e+04 -1.52146e+04 -1.25354e+05 3.10388e+04 -9.43155e+04 Temperature Pressure (bar) Constr. rmsd 2.96902e+02 -6.44282e+01 1.96713e-04 DD step 8188499 load imb.: force 17.2% Step Time Lambda 8188500 163770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93309e+03 1.22279e+04 2.03821e+01 5.03247e+01 -9.07325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49210e+04 -1.52856e+04 -1.25707e+05 3.17204e+04 -9.39871e+04 Temperature Pressure (bar) Constr. rmsd 3.03421e+02 5.25821e+01 2.01821e-04 DD step 8188999 load imb.: force 21.7% Step Time Lambda 8189000 163780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94532e+03 1.24361e+04 3.31188e+01 5.39518e+01 -9.08098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48666e+04 -1.53520e+04 -1.25560e+05 3.20591e+04 -9.35009e+04 Temperature Pressure (bar) Constr. rmsd 3.06661e+02 -5.08005e+01 1.94708e-04 DD step 8189499 load imb.: force 20.7% Step Time Lambda 8189500 163790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93381e+03 1.20607e+04 3.16037e+01 6.24846e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41453e+04 -1.52217e+04 -1.25546e+05 3.15153e+04 -9.40303e+04 Temperature Pressure (bar) Constr. rmsd 3.01459e+02 -1.82246e+01 2.08114e-04 DD step 8189999 load imb.: force 17.2% Step Time Lambda 8190000 163800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10394e+03 1.24076e+04 4.47485e+01 6.78258e+01 -9.10884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53369e+04 -1.53297e+04 -1.26131e+05 3.12111e+04 -9.49198e+04 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 -6.56094e+00 2.05931e-04 DD step 8190499 load imb.: force 17.7% Step Time Lambda 8190500 163810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95556e+03 1.22362e+04 3.12393e+01 6.63275e+01 -9.10825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50448e+04 -1.53023e+04 -1.26140e+05 3.19351e+04 -9.42052e+04 Temperature Pressure (bar) Constr. rmsd 3.05475e+02 -4.95066e+01 2.05887e-04 DD step 8190999 load imb.: force 20.8% Step Time Lambda 8191000 163820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18532e+03 1.23720e+04 2.26420e+01 9.93137e+01 -9.13940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55490e+04 -1.53896e+04 -1.26653e+05 3.16187e+04 -9.50348e+04 Temperature Pressure (bar) Constr. rmsd 3.02448e+02 -2.57220e+01 2.03459e-04 DD step 8191499 load imb.: force 17.8% Step Time Lambda 8191500 163830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09153e+03 1.24491e+04 2.71494e+01 4.71435e+01 -9.09819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48474e+04 -1.53643e+04 -1.25579e+05 3.13623e+04 -9.42163e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 -3.63193e+00 1.89986e-04 DD step 8191999 load imb.: force 20.1% Step Time Lambda 8192000 163840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09348e+03 1.21174e+04 3.85207e+01 6.17650e+01 -9.12963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44369e+04 -1.51196e+04 -1.25542e+05 3.18470e+04 -9.36946e+04 Temperature Pressure (bar) Constr. rmsd 3.04632e+02 -2.56445e+01 1.98478e-04 DD step 8192499 load imb.: force 17.2% Step Time Lambda 8192500 163850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13855e+03 1.21409e+04 3.08056e+01 5.48012e+01 -9.07201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47913e+04 -1.52006e+04 -1.25347e+05 3.13253e+04 -9.40217e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 1.25857e+02 2.08208e-04 DD step 8192999 load imb.: force 19.4% Step Time Lambda 8193000 163860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24555e+03 1.20430e+04 6.39016e+01 4.58773e+01 -9.08382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47851e+04 -1.50828e+04 -1.25308e+05 3.16086e+04 -9.36992e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 1.76318e+01 1.94288e-04 DD step 8193499 load imb.: force 21.8% Step Time Lambda 8193500 163870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90580e+03 1.23856e+04 2.12941e+01 5.25622e+01 -9.09580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49935e+04 -1.52215e+04 -1.25808e+05 3.15137e+04 -9.42940e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 -6.95494e+01 2.04733e-04 DD step 8193999 load imb.: force 20.1% Step Time Lambda 8194000 163880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02686e+03 1.19697e+04 2.10682e+01 6.10779e+01 -9.06799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45736e+04 -1.51183e+04 -1.25293e+05 3.14642e+04 -9.38288e+04 Temperature Pressure (bar) Constr. rmsd 3.00971e+02 3.61501e+01 2.06884e-04 DD step 8194499 load imb.: force 19.5% Step Time Lambda 8194500 163890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08910e+03 1.20410e+04 3.88931e+01 6.54529e+01 -9.11511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42245e+04 -1.52070e+04 -1.25348e+05 3.10344e+04 -9.43138e+04 Temperature Pressure (bar) Constr. rmsd 2.96859e+02 -7.80743e+00 1.94425e-04 DD step 8194999 load imb.: force 19.9% Step Time Lambda 8195000 163900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90076e+03 1.24070e+04 2.08699e+01 8.18083e+01 -9.09698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57119e+04 -1.53861e+04 -1.26657e+05 3.12291e+04 -9.54284e+04 Temperature Pressure (bar) Constr. rmsd 2.98721e+02 2.94405e+01 1.95478e-04 DD step 8195499 load imb.: force 22.5% Step Time Lambda 8195500 163910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06641e+03 1.20661e+04 1.65170e+01 8.77450e+01 -9.11164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42691e+04 -1.51591e+04 -1.25308e+05 3.17896e+04 -9.35183e+04 Temperature Pressure (bar) Constr. rmsd 3.04083e+02 3.87172e+01 1.95468e-04 DD step 8195999 load imb.: force 20.2% Step Time Lambda 8196000 163920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23369e+03 1.22886e+04 2.51324e+01 7.31013e+01 -9.07676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49948e+04 -1.53345e+04 -1.25476e+05 3.11497e+04 -9.43267e+04 Temperature Pressure (bar) Constr. rmsd 2.97962e+02 -7.13439e+00 1.94983e-04 DD step 8196499 load imb.: force 22.2% Step Time Lambda 8196500 163930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18850e+03 1.24145e+04 1.91999e+01 8.12703e+01 -9.06509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51917e+04 -1.53543e+04 -1.25493e+05 3.12226e+04 -9.42707e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 -8.80183e+01 2.04489e-04 DD step 8196999 load imb.: force 19.4% Step Time Lambda 8197000 163940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02359e+03 1.25020e+04 3.04766e+01 6.48428e+01 -9.10867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54513e+04 -1.52741e+04 -1.26191e+05 3.15198e+04 -9.46715e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 1.33174e+01 1.99663e-04 DD step 8197499 load imb.: force 22.4% Step Time Lambda 8197500 163950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93951e+03 1.21629e+04 2.50129e+01 6.54934e+01 -9.10323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44538e+04 -1.52122e+04 -1.25505e+05 3.12387e+04 -9.42667e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 -9.16662e+01 2.19339e-04 DD step 8197999 load imb.: force 19.2% Step Time Lambda 8198000 163960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03972e+03 1.22235e+04 1.17358e+01 6.47738e+01 -9.10828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49242e+04 -1.52020e+04 -1.25869e+05 3.19678e+04 -9.39014e+04 Temperature Pressure (bar) Constr. rmsd 3.05788e+02 4.83611e+01 2.00116e-04 DD step 8198499 load imb.: force 21.0% Step Time Lambda 8198500 163970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95035e+03 1.22876e+04 3.54211e+01 5.33246e+01 -9.05998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42852e+04 -1.50558e+04 -1.24614e+05 3.19410e+04 -9.26731e+04 Temperature Pressure (bar) Constr. rmsd 3.05532e+02 2.65119e+01 2.00836e-04 DD step 8198999 load imb.: force 21.4% Step Time Lambda 8199000 163980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09031e+03 1.23419e+04 2.61966e+01 4.46204e+01 -9.13314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48419e+04 -1.53093e+04 -1.25980e+05 3.14045e+04 -9.45750e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 -3.12485e+01 1.96292e-04 DD step 8199499 load imb.: force 20.2% Step Time Lambda 8199500 163990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16016e+03 1.22754e+04 3.35991e+01 6.92763e+01 -9.06634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50439e+04 -1.52867e+04 -1.25455e+05 3.13517e+04 -9.41037e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 1.81937e+01 1.96448e-04 DD step 8199999 load imb.: force 19.8% Step Time Lambda 8200000 164000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03376e+03 1.20155e+04 2.85590e+01 6.73279e+01 -9.10358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44563e+04 -1.52329e+04 -1.25580e+05 3.12968e+04 -9.42831e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 1.54047e+01 1.99751e-04 DD step 8200499 load imb.: force 17.2% Step Time Lambda 8200500 164010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04399e+03 1.23142e+04 4.27440e+01 6.91249e+01 -9.10367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43054e+04 -1.51913e+04 -1.25063e+05 3.10847e+04 -9.39787e+04 Temperature Pressure (bar) Constr. rmsd 2.97340e+02 -6.78997e+01 1.93820e-04 DD step 8200999 load imb.: force 19.4% Step Time Lambda 8201000 164020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10328e+03 1.23396e+04 2.41398e+01 7.35345e+01 -9.07455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47424e+04 -1.52673e+04 -1.25215e+05 3.14695e+04 -9.37451e+04 Temperature Pressure (bar) Constr. rmsd 3.01021e+02 -4.98320e+01 1.94752e-04 DD step 8201499 load imb.: force 19.0% Step Time Lambda 8201500 164030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03027e+03 1.22169e+04 2.61207e+01 4.87065e+01 -9.10544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48390e+04 -1.53363e+04 -1.25908e+05 3.13014e+04 -9.46063e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 -4.64577e+01 1.98872e-04 DD step 8201999 load imb.: force 19.3% Step Time Lambda 8202000 164040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24964e+03 1.20895e+04 3.62504e+01 5.90720e+01 -9.08408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47649e+04 -1.53452e+04 -1.25516e+05 3.11789e+04 -9.43375e+04 Temperature Pressure (bar) Constr. rmsd 2.98241e+02 6.00510e+01 2.01616e-04 DD step 8202499 load imb.: force 21.3% Step Time Lambda 8202500 164050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13128e+03 1.23180e+04 2.66153e+01 7.01147e+01 -9.16861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50932e+04 -1.54269e+04 -1.26660e+05 3.17327e+04 -9.49275e+04 Temperature Pressure (bar) Constr. rmsd 3.03539e+02 1.13572e+02 1.93983e-04 DD step 8202999 load imb.: force 19.4% Step Time Lambda 8203000 164060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99078e+03 1.22248e+04 2.76030e+01 6.29132e+01 -9.10113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39951e+04 -1.52522e+04 -1.24952e+05 3.18169e+04 -9.31356e+04 Temperature Pressure (bar) Constr. rmsd 3.04344e+02 8.70910e+01 2.09096e-04 DD step 8203499 load imb.: force 21.7% Step Time Lambda 8203500 164070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99992e+03 1.20033e+04 3.58116e+01 6.55393e+01 -9.14876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42647e+04 -1.50629e+04 -1.25711e+05 3.16415e+04 -9.40692e+04 Temperature Pressure (bar) Constr. rmsd 3.02666e+02 3.10223e+01 1.91577e-04 DD step 8203999 load imb.: force 19.4% Step Time Lambda 8204000 164080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15965e+03 1.22472e+04 4.24732e+01 8.53811e+01 -9.05758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57655e+04 -1.53930e+04 -1.26200e+05 3.17465e+04 -9.44531e+04 Temperature Pressure (bar) Constr. rmsd 3.03671e+02 2.14858e+00 1.94573e-04 DD step 8204499 load imb.: force 21.5% Step Time Lambda 8204500 164090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13467e+03 1.23808e+04 1.87563e+01 6.05270e+01 -9.14148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49244e+04 -1.54298e+04 -1.26174e+05 3.13582e+04 -9.48161e+04 Temperature Pressure (bar) Constr. rmsd 2.99957e+02 -1.93654e+00 2.01901e-04 DD step 8204999 load imb.: force 19.1% Step Time Lambda 8205000 164100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87240e+03 1.19979e+04 2.97886e+01 7.50376e+01 -9.14587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48069e+04 -1.51004e+04 -1.26391e+05 3.15578e+04 -9.48332e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 1.23734e+01 1.90112e-04 DD step 8205499 load imb.: force 19.9% Step Time Lambda 8205500 164110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85116e+03 1.22183e+04 3.18606e+01 7.96094e+01 -9.11113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45275e+04 -1.51647e+04 -1.25623e+05 3.16150e+04 -9.40075e+04 Temperature Pressure (bar) Constr. rmsd 3.02413e+02 -3.18610e+01 1.91466e-04 DD step 8205999 load imb.: force 19.9% Step Time Lambda 8206000 164120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22323e+03 1.19283e+04 3.49478e+01 7.89186e+01 -9.10219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40397e+04 -1.50963e+04 -1.24893e+05 3.14215e+04 -9.34711e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 6.60084e+01 1.99367e-04 DD step 8206499 load imb.: force 21.9% Step Time Lambda 8206500 164130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00736e+03 1.21276e+04 3.97030e+01 6.49990e+01 -9.07633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41143e+04 -1.50607e+04 -1.24699e+05 3.12335e+04 -9.34652e+04 Temperature Pressure (bar) Constr. rmsd 2.98764e+02 5.16123e+01 1.86100e-04 DD step 8206999 load imb.: force 17.3% Step Time Lambda 8207000 164140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80354e+03 1.23755e+04 3.02898e+01 7.23120e+01 -9.08704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53494e+04 -1.53056e+04 -1.26244e+05 3.17447e+04 -9.44990e+04 Temperature Pressure (bar) Constr. rmsd 3.03654e+02 3.56063e+01 2.06340e-04 DD step 8207499 load imb.: force 19.8% Step Time Lambda 8207500 164150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03826e+03 1.22158e+04 2.87714e+01 9.39755e+01 -9.10978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48607e+04 -1.53277e+04 -1.25909e+05 3.12040e+04 -9.47053e+04 Temperature Pressure (bar) Constr. rmsd 2.98482e+02 -1.61406e+01 1.87896e-04 DD step 8207999 load imb.: force 20.4% Step Time Lambda 8208000 164160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09941e+03 1.20991e+04 3.07223e+01 4.24950e+01 -9.05721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54149e+04 -1.52437e+04 -1.25959e+05 3.14214e+04 -9.45375e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 2.61949e+01 2.04480e-04 DD step 8208499 load imb.: force 18.2% Step Time Lambda 8208500 164170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08137e+03 1.23024e+04 3.31301e+01 5.79788e+01 -9.16768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43604e+04 -1.51321e+04 -1.25694e+05 3.16956e+04 -9.39989e+04 Temperature Pressure (bar) Constr. rmsd 3.03184e+02 -1.56033e+01 1.89446e-04 DD step 8208999 load imb.: force 18.3% Step Time Lambda 8209000 164180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94644e+03 1.23559e+04 4.28247e+01 3.82356e+01 -9.12062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42696e+04 -1.52221e+04 -1.25314e+05 3.09576e+04 -9.43569e+04 Temperature Pressure (bar) Constr. rmsd 2.96124e+02 -2.40251e+01 1.98826e-04 DD step 8209499 load imb.: force 21.3% Step Time Lambda 8209500 164190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04377e+03 1.21445e+04 3.26364e+01 5.75344e+01 -9.10814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46631e+04 -1.51598e+04 -1.25626e+05 3.14331e+04 -9.41928e+04 Temperature Pressure (bar) Constr. rmsd 3.00673e+02 -6.41255e+01 2.00079e-04 DD step 8209999 load imb.: force 19.2% Step Time Lambda 8210000 164200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08076e+03 1.21604e+04 2.40773e+01 4.23081e+01 -9.10848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53747e+04 -1.53031e+04 -1.26455e+05 3.19503e+04 -9.45047e+04 Temperature Pressure (bar) Constr. rmsd 3.05621e+02 1.37190e+01 2.02947e-04 DD step 8210499 load imb.: force 22.4% Step Time Lambda 8210500 164210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06946e+03 1.22486e+04 3.83282e+01 6.88858e+01 -9.14286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43212e+04 -1.52895e+04 -1.25614e+05 3.15665e+04 -9.40475e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -7.78536e+01 1.94727e-04 DD step 8210999 load imb.: force 20.4% Step Time Lambda 8211000 164220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00901e+03 1.22645e+04 2.32498e+01 4.78708e+01 -9.18771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.51791e+04 -1.26336e+05 3.17648e+04 -9.45710e+04 Temperature Pressure (bar) Constr. rmsd 3.03846e+02 2.33076e+01 1.95126e-04 DD step 8211499 load imb.: force 18.2% Step Time Lambda 8211500 164230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97019e+03 1.23418e+04 3.58907e+01 5.17037e+01 -9.09546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49810e+04 -1.52837e+04 -1.25820e+05 3.16747e+04 -9.41450e+04 Temperature Pressure (bar) Constr. rmsd 3.02984e+02 2.31912e+01 2.05783e-04 DD step 8211999 load imb.: force 19.7% Step Time Lambda 8212000 164240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01410e+03 1.18880e+04 2.52072e+01 7.11903e+01 -9.17937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40666e+04 -1.51805e+04 -1.26042e+05 3.11874e+04 -9.48550e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 -3.77416e+01 1.94418e-04 DD step 8212499 load imb.: force 19.1% Step Time Lambda 8212500 164250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08632e+03 1.23821e+04 3.85455e+01 6.17742e+01 -9.11612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48213e+04 -1.53088e+04 -1.25723e+05 3.14537e+04 -9.42690e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 -4.58233e+01 1.95703e-04 DD step 8212999 load imb.: force 18.8% Step Time Lambda 8213000 164260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08694e+03 1.19486e+04 2.94384e+01 5.46052e+01 -9.13429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46182e+04 -1.50748e+04 -1.25916e+05 3.13256e+04 -9.45906e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 4.96354e+01 1.93941e-04 DD step 8213499 load imb.: force 17.9% Step Time Lambda 8213500 164270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98173e+03 1.21397e+04 4.51387e+01 6.06380e+01 -9.04396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48041e+04 -1.53392e+04 -1.25356e+05 3.17277e+04 -9.36281e+04 Temperature Pressure (bar) Constr. rmsd 3.03491e+02 3.09038e+01 2.00242e-04 DD step 8213999 load imb.: force 21.7% Step Time Lambda 8214000 164280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08305e+03 1.24096e+04 3.26003e+01 9.65887e+01 -9.10627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58064e+04 -1.54490e+04 -1.26696e+05 3.16175e+04 -9.50788e+04 Temperature Pressure (bar) Constr. rmsd 3.02437e+02 8.48499e+01 2.04885e-04 DD step 8214499 load imb.: force 18.1% Step Time Lambda 8214500 164290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07805e+03 1.21217e+04 2.28958e+01 6.95717e+01 -9.06354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47025e+04 -1.51912e+04 -1.25237e+05 3.16450e+04 -9.35919e+04 Temperature Pressure (bar) Constr. rmsd 3.02700e+02 -1.22521e+01 1.91873e-04 DD step 8214999 load imb.: force 17.7% Step Time Lambda 8215000 164300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99806e+03 1.19521e+04 3.11185e+01 5.67910e+01 -9.09147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39182e+04 -1.50544e+04 -1.24849e+05 3.08738e+04 -9.39755e+04 Temperature Pressure (bar) Constr. rmsd 2.95323e+02 -2.81281e+00 2.07795e-04 DD step 8215499 load imb.: force 18.1% Step Time Lambda 8215500 164310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08680e+03 1.22629e+04 3.01073e+01 5.57945e+01 -9.08695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54327e+04 -1.52872e+04 -1.26154e+05 3.12401e+04 -9.49137e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 3.85154e+01 1.91440e-04 DD step 8215999 load imb.: force 19.3% Step Time Lambda 8216000 164320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00620e+03 1.21779e+04 3.21344e+01 7.38843e+01 -9.13761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47654e+04 -1.50758e+04 -1.25927e+05 3.13920e+04 -9.45351e+04 Temperature Pressure (bar) Constr. rmsd 3.00280e+02 -2.54533e+00 2.03083e-04 DD step 8216499 load imb.: force 20.9% Step Time Lambda 8216500 164330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86614e+03 1.22206e+04 2.68147e+01 4.62008e+01 -9.09203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45851e+04 -1.52040e+04 -1.25550e+05 3.17190e+04 -9.38307e+04 Temperature Pressure (bar) Constr. rmsd 3.03408e+02 -3.50219e+01 1.93272e-04 DD step 8216999 load imb.: force 19.8% Step Time Lambda 8217000 164340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96185e+03 1.21929e+04 3.39074e+01 6.37260e+01 -9.05840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47469e+04 -1.52236e+04 -1.25302e+05 3.14426e+04 -9.38597e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 6.11106e+01 2.02524e-04 DD step 8217499 load imb.: force 17.6% Step Time Lambda 8217500 164350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03261e+03 1.22569e+04 2.16042e+01 6.31851e+01 -9.12887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47769e+04 -1.51422e+04 -1.25833e+05 3.17156e+04 -9.41179e+04 Temperature Pressure (bar) Constr. rmsd 3.03375e+02 -1.74740e+01 1.94874e-04 DD step 8217999 load imb.: force 20.2% Step Time Lambda 8218000 164360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06826e+03 1.22393e+04 4.08579e+01 5.98329e+01 -9.11578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47777e+04 -1.52479e+04 -1.25775e+05 3.16851e+04 -9.40902e+04 Temperature Pressure (bar) Constr. rmsd 3.03083e+02 -7.26235e+01 2.07488e-04 DD step 8218499 load imb.: force 19.0% Step Time Lambda 8218500 164370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00916e+03 1.21040e+04 2.12901e+01 7.42688e+01 -9.09714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48111e+04 -1.52994e+04 -1.25873e+05 3.06931e+04 -9.51802e+04 Temperature Pressure (bar) Constr. rmsd 2.93594e+02 -1.52504e+01 1.84132e-04 DD step 8218999 load imb.: force 20.2% Step Time Lambda 8219000 164380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94954e+03 1.21607e+04 3.66783e+01 3.90853e+01 -9.10450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49530e+04 -1.52679e+04 -1.26080e+05 3.14543e+04 -9.46258e+04 Temperature Pressure (bar) Constr. rmsd 3.00875e+02 2.99873e+01 1.88763e-04 DD step 8219499 load imb.: force 20.1% Step Time Lambda 8219500 164390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97853e+03 1.24809e+04 4.08797e+01 5.73857e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50979e+04 -1.53466e+04 -1.26140e+05 3.12844e+04 -9.48558e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 -1.03755e+01 1.95359e-04 DD step 8219999 load imb.: force 21.0% Step Time Lambda 8220000 164400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22945e+03 1.24811e+04 2.35320e+01 7.06978e+01 -9.14033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51537e+04 -1.54916e+04 -1.26244e+05 3.15392e+04 -9.47046e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 -6.59497e+01 1.90701e-04 DD step 8220499 load imb.: force 18.6% Step Time Lambda 8220500 164410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07069e+03 1.21845e+04 3.60632e+01 7.32155e+01 -9.16515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42169e+04 -1.50651e+04 -1.25569e+05 3.14370e+04 -9.41320e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 -3.28846e+01 1.95493e-04 DD step 8220999 load imb.: force 18.5% Step Time Lambda 8221000 164420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28001e+03 1.25740e+04 2.99596e+01 6.24009e+01 -9.14088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51065e+04 -1.55631e+04 -1.26132e+05 3.12471e+04 -9.48850e+04 Temperature Pressure (bar) Constr. rmsd 2.98893e+02 -8.05991e+01 1.87561e-04 DD step 8221499 load imb.: force 20.7% Step Time Lambda 8221500 164430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09248e+03 1.21259e+04 2.01906e+01 5.40104e+01 -9.09231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43834e+04 -1.51723e+04 -1.25186e+05 3.15487e+04 -9.36376e+04 Temperature Pressure (bar) Constr. rmsd 3.01778e+02 -1.29737e+02 2.00319e-04 DD step 8221999 load imb.: force 17.4% Step Time Lambda 8222000 164440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97517e+03 1.20251e+04 3.28545e+01 4.56091e+01 -9.05188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47817e+04 -1.51805e+04 -1.25402e+05 3.14681e+04 -9.39342e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 -7.13392e+01 2.05461e-04 DD step 8222499 load imb.: force 22.9% Step Time Lambda 8222500 164450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96331e+03 1.24215e+04 2.55429e+01 3.49880e+01 -9.03839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53508e+04 -1.51725e+04 -1.25462e+05 3.14095e+04 -9.40523e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 2.89623e+01 1.98613e-04 DD step 8222999 load imb.: force 19.8% Step Time Lambda 8223000 164460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95927e+03 1.21193e+04 3.35851e+01 7.56053e+01 -9.13879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39798e+04 -1.49766e+04 -1.25157e+05 3.14829e+04 -9.36737e+04 Temperature Pressure (bar) Constr. rmsd 3.01150e+02 9.07348e+01 1.86764e-04 DD step 8223499 load imb.: force 20.1% Step Time Lambda 8223500 164470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05357e+03 1.20167e+04 3.29521e+01 4.18463e+01 -9.10951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44308e+04 -1.51414e+04 -1.25522e+05 3.12742e+04 -9.42481e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 7.72198e+00 1.97613e-04 DD step 8223999 load imb.: force 24.6% Step Time Lambda 8224000 164480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91928e+03 1.22473e+04 2.41671e+01 4.52264e+01 -9.08007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42667e+04 -1.51570e+04 -1.24988e+05 3.15587e+04 -9.34297e+04 Temperature Pressure (bar) Constr. rmsd 3.01875e+02 2.69619e+01 1.96404e-04 DD step 8224499 load imb.: force 16.8% Step Time Lambda 8224500 164490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21575e+03 1.22848e+04 2.30540e+01 8.43817e+01 -9.09251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39286e+04 -1.51974e+04 -1.24443e+05 3.14455e+04 -9.29977e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 -5.33251e+01 1.96638e-04 DD step 8224999 load imb.: force 19.9% Step Time Lambda 8225000 164500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79947e+03 1.22731e+04 1.74123e+01 7.92969e+01 -9.06536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48524e+04 -1.50792e+04 -1.25416e+05 3.17450e+04 -9.36708e+04 Temperature Pressure (bar) Constr. rmsd 3.03656e+02 9.03432e+01 2.13402e-04 DD step 8225499 load imb.: force 20.4% Step Time Lambda 8225500 164510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12879e+03 1.20227e+04 3.05542e+01 6.96799e+01 -9.12425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44252e+04 -1.51128e+04 -1.25529e+05 3.12828e+04 -9.42459e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 -1.17796e+02 1.98650e-04 DD step 8225999 load imb.: force 19.4% Step Time Lambda 8226000 164520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12196e+03 1.21221e+04 1.65936e+01 7.09032e+01 -9.11708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53895e+04 -1.52324e+04 -1.26461e+05 3.07964e+04 -9.56647e+04 Temperature Pressure (bar) Constr. rmsd 2.94582e+02 1.83550e+01 1.95600e-04 DD step 8226499 load imb.: force 17.9% Step Time Lambda 8226500 164530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16196e+03 1.22708e+04 3.72826e+01 4.58858e+01 -9.15327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50675e+04 -1.53502e+04 -1.26435e+05 3.18506e+04 -9.45839e+04 Temperature Pressure (bar) Constr. rmsd 3.04667e+02 -1.33943e+01 1.95868e-04 DD step 8226999 load imb.: force 24.8% Step Time Lambda 8227000 164540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87302e+03 1.22444e+04 2.22613e+01 3.72887e+01 -9.10767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47794e+04 -1.51954e+04 -1.25874e+05 3.15741e+04 -9.43004e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 3.09530e+01 1.96672e-04 DD step 8227499 load imb.: force 19.1% Step Time Lambda 8227500 164550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96771e+03 1.24734e+04 2.37194e+01 4.91764e+01 -9.10726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47388e+04 -1.52810e+04 -1.25578e+05 3.15063e+04 -9.40720e+04 Temperature Pressure (bar) Constr. rmsd 3.01373e+02 -8.31992e+01 1.95147e-04 DD step 8227999 load imb.: force 18.0% Step Time Lambda 8228000 164560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18119e+03 1.21062e+04 2.14101e+01 5.66485e+01 -9.13397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47233e+04 -1.52698e+04 -1.25967e+05 3.14455e+04 -9.45218e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 -9.57798e+01 2.03149e-04 DD step 8228499 load imb.: force 18.1% Step Time Lambda 8228500 164570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05376e+03 1.23710e+04 3.45174e+01 5.17763e+01 -9.14313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53292e+04 -1.53990e+04 -1.26649e+05 3.20589e+04 -9.45896e+04 Temperature Pressure (bar) Constr. rmsd 3.06659e+02 -2.16693e+01 1.98143e-04 DD step 8228999 load imb.: force 19.1% Step Time Lambda 8229000 164580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00943e+03 1.21749e+04 1.82576e+01 5.86719e+01 -9.05863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45938e+04 -1.52677e+04 -1.25187e+05 3.08146e+04 -9.43719e+04 Temperature Pressure (bar) Constr. rmsd 2.94756e+02 2.35866e+01 1.88804e-04 DD step 8229499 load imb.: force 17.9% Step Time Lambda 8229500 164590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10067e+03 1.22594e+04 3.86784e+01 5.50282e+01 -9.12252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55167e+04 -1.52858e+04 -1.26574e+05 3.12262e+04 -9.53479e+04 Temperature Pressure (bar) Constr. rmsd 2.98694e+02 4.96854e+01 1.95989e-04 DD step 8229999 load imb.: force 18.5% Step Time Lambda 8230000 164600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28866e+03 1.24227e+04 2.70993e+01 5.77792e+01 -9.16788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47821e+04 -1.53598e+04 -1.26025e+05 3.15621e+04 -9.44624e+04 Temperature Pressure (bar) Constr. rmsd 3.01907e+02 -5.39373e-01 1.97340e-04 DD step 8230499 load imb.: force 19.1% Step Time Lambda 8230500 164610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19425e+03 1.21865e+04 2.74186e+01 6.06932e+01 -9.10913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42490e+04 -1.51719e+04 -1.25043e+05 3.10634e+04 -9.39801e+04 Temperature Pressure (bar) Constr. rmsd 2.97136e+02 -4.57664e+01 1.91932e-04 DD step 8230999 load imb.: force 18.1% Step Time Lambda 8231000 164620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99563e+03 1.20952e+04 1.51930e+01 8.52343e+01 -9.10501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45448e+04 -1.52376e+04 -1.25641e+05 3.10830e+04 -9.45584e+04 Temperature Pressure (bar) Constr. rmsd 2.97324e+02 -1.03988e+02 2.00362e-04 DD step 8231499 load imb.: force 20.3% Step Time Lambda 8231500 164630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14301e+03 1.22208e+04 2.04366e+01 5.39048e+01 -9.12948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52586e+04 -1.53546e+04 -1.26470e+05 3.11785e+04 -9.52913e+04 Temperature Pressure (bar) Constr. rmsd 2.98237e+02 1.58362e+01 1.98566e-04 DD step 8231999 load imb.: force 23.8% Step Time Lambda 8232000 164640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12167e+03 1.22591e+04 3.19810e+01 5.86513e+01 -9.09386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48054e+04 -1.51508e+04 -1.25424e+05 3.15550e+04 -9.38685e+04 Temperature Pressure (bar) Constr. rmsd 3.01839e+02 3.35839e+01 1.93756e-04 DD step 8232499 load imb.: force 19.1% Step Time Lambda 8232500 164650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09397e+03 1.20417e+04 2.44671e+01 5.83071e+01 -9.10269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44090e+04 -1.51113e+04 -1.25329e+05 3.09556e+04 -9.43732e+04 Temperature Pressure (bar) Constr. rmsd 2.96105e+02 -6.51480e-02 1.89290e-04 DD step 8232999 load imb.: force 18.7% Step Time Lambda 8233000 164660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97454e+03 1.22647e+04 2.48894e+01 5.39611e+01 -9.08505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43342e+04 -1.53409e+04 -1.25208e+05 3.12798e+04 -9.39278e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 2.36011e+00 1.96830e-04 DD step 8233499 load imb.: force 16.8% Step Time Lambda 8233500 164670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08725e+03 1.23942e+04 3.27054e+01 6.37186e+01 -9.11520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48274e+04 -1.52928e+04 -1.25694e+05 3.14287e+04 -9.42657e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 1.08451e+02 2.02525e-04 DD step 8233999 load imb.: force 22.0% Step Time Lambda 8234000 164680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99054e+03 1.20711e+04 3.57262e+01 6.09639e+01 -9.12584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48793e+04 -1.52452e+04 -1.26225e+05 3.12638e+04 -9.49608e+04 Temperature Pressure (bar) Constr. rmsd 2.99054e+02 -2.27820e+01 2.01498e-04 DD step 8234499 load imb.: force 20.0% Step Time Lambda 8234500 164690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07398e+03 1.21571e+04 3.04804e+01 5.15635e+01 -9.13146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47093e+04 -1.53002e+04 -1.26011e+05 3.07789e+04 -9.52321e+04 Temperature Pressure (bar) Constr. rmsd 2.94415e+02 -2.18718e+01 1.90105e-04 DD step 8234999 load imb.: force 18.7% Step Time Lambda 8235000 164700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02162e+03 1.22731e+04 2.84954e+01 7.77145e+01 -9.11189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46787e+04 -1.51847e+04 -1.25581e+05 3.13307e+04 -9.42508e+04 Temperature Pressure (bar) Constr. rmsd 2.99693e+02 -1.84761e+01 1.94613e-04 DD step 8235499 load imb.: force 19.7% Step Time Lambda 8235500 164710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96547e+03 1.20981e+04 3.17568e+01 5.43067e+01 -9.13286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42590e+04 -1.52773e+04 -1.25715e+05 3.15802e+04 -9.41351e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 3.57245e+01 2.03468e-04 DD step 8235999 load imb.: force 23.7% Step Time Lambda 8236000 164720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08900e+03 1.23188e+04 4.76306e+01 6.26231e+01 -9.11618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46669e+04 -1.54314e+04 -1.25742e+05 3.09253e+04 -9.48166e+04 Temperature Pressure (bar) Constr. rmsd 2.95816e+02 5.85466e+01 1.97536e-04 DD step 8236499 load imb.: force 21.0% Step Time Lambda 8236500 164730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94384e+03 1.20273e+04 2.37863e+01 6.36653e+01 -9.04212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45331e+04 -1.51796e+04 -1.25075e+05 3.11297e+04 -9.39457e+04 Temperature Pressure (bar) Constr. rmsd 2.97771e+02 5.68103e+01 1.90895e-04 DD step 8236999 load imb.: force 20.0% Step Time Lambda 8237000 164740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92983e+03 1.21994e+04 4.31227e+01 5.63871e+01 -9.16147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41888e+04 -1.50862e+04 -1.25661e+05 3.14467e+04 -9.42142e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 2.35948e+01 2.04097e-04 DD step 8237499 load imb.: force 24.8% Step Time Lambda 8237500 164750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24337e+03 1.23563e+04 3.53742e+01 7.07448e+01 -9.08442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47742e+04 -1.51295e+04 -1.25042e+05 3.22402e+04 -9.28020e+04 Temperature Pressure (bar) Constr. rmsd 3.08393e+02 1.29762e+02 2.04958e-04 DD step 8237999 load imb.: force 22.6% Step Time Lambda 8238000 164760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87103e+03 1.21313e+04 2.97986e+01 4.38930e+01 -9.13174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44650e+04 -1.52166e+04 -1.25923e+05 3.13697e+04 -9.45534e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 1.33253e+02 1.88165e-04 DD step 8238499 load imb.: force 17.9% Step Time Lambda 8238500 164770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26518e+03 1.23638e+04 2.82177e+01 6.02889e+01 -9.07261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56109e+04 -1.55447e+04 -1.26164e+05 3.15711e+04 -9.45930e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 -4.55058e+01 1.94017e-04 DD step 8238999 load imb.: force 19.0% Step Time Lambda 8239000 164780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18152e+03 1.21172e+04 2.31950e+01 5.04243e+01 -9.11076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43560e+04 -1.52428e+04 -1.25334e+05 3.13653e+04 -9.39687e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 5.64182e+01 1.94437e-04 DD step 8239499 load imb.: force 20.1% Step Time Lambda 8239500 164790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08009e+03 1.23440e+04 3.04242e+01 6.79656e+01 -9.12413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50813e+04 -1.53650e+04 -1.26165e+05 3.08339e+04 -9.53313e+04 Temperature Pressure (bar) Constr. rmsd 2.94942e+02 2.70865e+00 1.94144e-04 DD step 8239999 load imb.: force 20.0% Step Time Lambda 8240000 164800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01425e+03 1.20761e+04 2.19265e+01 7.50077e+01 -9.13822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50609e+04 -1.51858e+04 -1.26442e+05 3.11550e+04 -9.52867e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 6.19959e+01 1.85491e-04 DD step 8240499 load imb.: force 18.9% Step Time Lambda 8240500 164810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02527e+03 1.20852e+04 3.06786e+01 3.99474e+01 -9.12339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46030e+04 -1.51938e+04 -1.25850e+05 3.13049e+04 -9.45447e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 -8.03797e-01 1.95126e-04 DD step 8240999 load imb.: force 19.9% Step Time Lambda 8241000 164820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21906e+03 1.21732e+04 4.04399e+01 6.65431e+01 -9.13440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54191e+04 -1.52872e+04 -1.26551e+05 3.16347e+04 -9.49164e+04 Temperature Pressure (bar) Constr. rmsd 3.02601e+02 9.26132e+00 1.94670e-04 DD step 8241499 load imb.: force 19.6% Step Time Lambda 8241500 164830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04434e+03 1.20244e+04 4.55496e+01 4.91541e+01 -9.10905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46312e+04 -1.51951e+04 -1.25753e+05 3.12062e+04 -9.45472e+04 Temperature Pressure (bar) Constr. rmsd 2.98502e+02 -2.43484e+01 1.81154e-04 DD step 8241999 load imb.: force 20.0% Step Time Lambda 8242000 164840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05488e+03 1.23061e+04 2.25617e+01 8.50416e+01 -9.08566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48199e+04 -1.53383e+04 -1.25546e+05 3.16077e+04 -9.39386e+04 Temperature Pressure (bar) Constr. rmsd 3.02343e+02 1.36604e+01 2.03868e-04 DD step 8242499 load imb.: force 21.0% Step Time Lambda 8242500 164850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98569e+03 1.24910e+04 2.90555e+01 8.13909e+01 -9.10238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54288e+04 -1.53156e+04 -1.26181e+05 3.12758e+04 -9.49053e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 -8.40101e+00 1.89941e-04 DD step 8242999 load imb.: force 23.5% Step Time Lambda 8243000 164860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21164e+03 1.21981e+04 2.60987e+01 5.33175e+01 -9.06715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48613e+04 -1.53714e+04 -1.25415e+05 3.14274e+04 -9.39878e+04 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 -5.71159e+01 2.00497e-04 DD step 8243499 load imb.: force 21.8% Step Time Lambda 8243500 164870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13186e+03 1.22638e+04 3.77365e+01 8.50081e+01 -9.05897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50115e+04 -1.52339e+04 -1.25317e+05 3.15338e+04 -9.37829e+04 Temperature Pressure (bar) Constr. rmsd 3.01636e+02 4.73813e+01 1.89533e-04 DD step 8243999 load imb.: force 17.9% Step Time Lambda 8244000 164880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95039e+03 1.22331e+04 2.26858e+01 5.01479e+01 -9.07266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57978e+04 -1.52457e+04 -1.26514e+05 3.10799e+04 -9.54340e+04 Temperature Pressure (bar) Constr. rmsd 2.97294e+02 4.56405e+01 2.02266e-04 DD step 8244499 load imb.: force 21.7% Step Time Lambda 8244500 164890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96783e+03 1.23620e+04 2.22948e+01 6.95707e+01 -9.03153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56706e+04 -1.54279e+04 -1.25992e+05 3.14636e+04 -9.45285e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 2.96718e+01 2.03338e-04 DD step 8244999 load imb.: force 16.2% Step Time Lambda 8245000 164900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86526e+03 1.22498e+04 2.91349e+01 6.26214e+01 -9.10592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46817e+04 -1.51631e+04 -1.25697e+05 3.13710e+04 -9.43263e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 1.09044e+02 1.99132e-04 DD step 8245499 load imb.: force 18.8% Step Time Lambda 8245500 164910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17028e+03 1.23888e+04 3.77553e+01 6.20119e+01 -9.05197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54029e+04 -1.53548e+04 -1.25619e+05 3.15062e+04 -9.41123e+04 Temperature Pressure (bar) Constr. rmsd 3.01372e+02 3.95205e+01 1.92542e-04 DD step 8245999 load imb.: force 18.7% Step Time Lambda 8246000 164920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90744e+03 1.24714e+04 2.15020e+01 5.75609e+01 -9.11680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48424e+04 -1.51919e+04 -1.25744e+05 3.11846e+04 -9.45599e+04 Temperature Pressure (bar) Constr. rmsd 2.98295e+02 -3.72091e+01 1.87055e-04 DD step 8246499 load imb.: force 19.4% Step Time Lambda 8246500 164930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97225e+03 1.22305e+04 1.95467e+01 5.52944e+01 -9.11586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53136e+04 -1.52426e+04 -1.26437e+05 3.19272e+04 -9.45101e+04 Temperature Pressure (bar) Constr. rmsd 3.05399e+02 8.67702e+01 1.91218e-04 DD step 8246999 load imb.: force 20.9% Step Time Lambda 8247000 164940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18109e+03 1.23824e+04 2.50086e+01 7.71907e+01 -9.11535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48383e+04 -1.53623e+04 -1.25688e+05 3.14992e+04 -9.41892e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 6.76492e+01 1.87875e-04 DD step 8247499 load imb.: force 20.3% Step Time Lambda 8247500 164950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15405e+03 1.23988e+04 3.45627e+01 5.85377e+01 -9.16541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44899e+04 -1.52838e+04 -1.25782e+05 3.08124e+04 -9.49695e+04 Temperature Pressure (bar) Constr. rmsd 2.94736e+02 -4.82313e+01 2.06498e-04 DD step 8247999 load imb.: force 18.8% Step Time Lambda 8248000 164960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06414e+03 1.23529e+04 2.39410e+01 6.13987e+01 -9.07959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54338e+04 -1.53023e+04 -1.26030e+05 3.08932e+04 -9.51364e+04 Temperature Pressure (bar) Constr. rmsd 2.95509e+02 5.11691e+01 1.91316e-04 DD step 8248499 load imb.: force 19.7% Step Time Lambda 8248500 164970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04874e+03 1.22457e+04 1.68403e+01 7.64677e+01 -9.11352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48769e+04 -1.52321e+04 -1.25856e+05 3.15587e+04 -9.42977e+04 Temperature Pressure (bar) Constr. rmsd 3.01874e+02 -3.53526e+01 1.96341e-04 DD step 8248999 load imb.: force 18.7% Step Time Lambda 8249000 164980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05153e+03 1.20897e+04 3.88956e+01 4.63762e+01 -9.13590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34526e+04 -1.51314e+04 -1.24716e+05 3.15621e+04 -9.31543e+04 Temperature Pressure (bar) Constr. rmsd 3.01907e+02 -1.14108e+02 1.93176e-04 DD step 8249499 load imb.: force 18.4% Step Time Lambda 8249500 164990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13463e+03 1.21321e+04 1.75272e+01 6.07132e+01 -9.13634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53158e+04 -1.53765e+04 -1.26711e+05 3.13105e+04 -9.54003e+04 Temperature Pressure (bar) Constr. rmsd 2.99500e+02 3.34980e+01 1.96984e-04 DD step 8249999 load imb.: force 20.7% Step Time Lambda 8250000 165000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96919e+03 1.21004e+04 3.30199e+01 4.08004e+01 -9.18586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47889e+04 -1.52197e+04 -1.26724e+05 3.14258e+04 -9.52979e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 -3.42490e+01 1.97893e-04 DD step 8250499 load imb.: force 22.1% Step Time Lambda 8250500 165010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16438e+03 1.23524e+04 3.25265e+01 6.62364e+01 -9.14208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51442e+04 -1.54031e+04 -1.26353e+05 3.11387e+04 -9.52138e+04 Temperature Pressure (bar) Constr. rmsd 2.97857e+02 -5.81912e+01 2.05262e-04 DD step 8250999 load imb.: force 18.2% Step Time Lambda 8251000 165020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00972e+03 1.22302e+04 3.35768e+01 5.23501e+01 -9.11282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48367e+04 -1.52298e+04 -1.25869e+05 3.13197e+04 -9.45491e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 1.06019e+02 1.91274e-04 DD step 8251499 load imb.: force 19.2% Step Time Lambda 8251500 165030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89886e+03 1.23545e+04 1.82866e+01 6.27727e+01 -9.11082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50698e+04 -1.52110e+04 -1.26055e+05 3.13502e+04 -9.47046e+04 Temperature Pressure (bar) Constr. rmsd 2.99880e+02 2.53052e+01 1.85166e-04 DD step 8251999 load imb.: force 19.9% Step Time Lambda 8252000 165040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01950e+03 1.21813e+04 3.36534e+01 4.55302e+01 -9.10894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43550e+04 -1.52597e+04 -1.25424e+05 3.22382e+04 -9.31859e+04 Temperature Pressure (bar) Constr. rmsd 3.08374e+02 5.57299e+01 2.04712e-04 DD step 8252499 load imb.: force 19.3% Step Time Lambda 8252500 165050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11300e+03 1.23692e+04 4.13575e+01 4.68797e+01 -9.08344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46476e+04 -1.53401e+04 -1.25252e+05 3.15575e+04 -9.36940e+04 Temperature Pressure (bar) Constr. rmsd 3.01863e+02 1.30859e+01 1.91541e-04 DD step 8252999 load imb.: force 20.0% Step Time Lambda 8253000 165060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21510e+03 1.21077e+04 2.10538e+01 7.56371e+01 -9.14423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43881e+04 -1.52460e+04 -1.25657e+05 3.18408e+04 -9.38161e+04 Temperature Pressure (bar) Constr. rmsd 3.04573e+02 5.59457e+01 1.95067e-04 DD step 8253499 load imb.: force 19.8% Step Time Lambda 8253500 165070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14415e+03 1.22453e+04 2.25113e+01 8.65868e+01 -9.15220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44081e+04 -1.52981e+04 -1.25730e+05 3.19185e+04 -9.38112e+04 Temperature Pressure (bar) Constr. rmsd 3.05316e+02 -1.62794e+01 2.06622e-04 DD step 8253999 load imb.: force 19.6% Step Time Lambda 8254000 165080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94734e+03 1.23517e+04 2.48285e+01 4.76067e+01 -9.07108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54773e+04 -1.53458e+04 -1.26163e+05 3.11322e+04 -9.50303e+04 Temperature Pressure (bar) Constr. rmsd 2.97794e+02 -4.29348e+01 2.03983e-04 DD step 8254499 load imb.: force 18.2% Step Time Lambda 8254500 165090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05776e+03 1.22345e+04 3.60337e+01 6.27783e+01 -9.12252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48360e+04 -1.52872e+04 -1.25957e+05 3.17950e+04 -9.41624e+04 Temperature Pressure (bar) Constr. rmsd 3.04135e+02 2.59620e+01 1.95121e-04 DD step 8254999 load imb.: force 17.8% Step Time Lambda 8255000 165100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17455e+03 1.23523e+04 2.00680e+01 8.59078e+01 -9.06228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47611e+04 -1.53967e+04 -1.25148e+05 3.15045e+04 -9.36432e+04 Temperature Pressure (bar) Constr. rmsd 3.01356e+02 -1.66739e+01 1.95596e-04 DD step 8255499 load imb.: force 19.0% Step Time Lambda 8255500 165110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99128e+03 1.20781e+04 3.18524e+01 5.97625e+01 -9.01368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48369e+04 -1.52370e+04 -1.25050e+05 3.14549e+04 -9.35949e+04 Temperature Pressure (bar) Constr. rmsd 3.00881e+02 1.11450e+01 1.95419e-04 DD step 8255999 load imb.: force 19.7% Step Time Lambda 8256000 165120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10294e+03 1.21684e+04 3.36091e+01 8.60905e+01 -9.08421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45893e+04 -1.51997e+04 -1.25240e+05 3.10117e+04 -9.42282e+04 Temperature Pressure (bar) Constr. rmsd 2.96642e+02 -3.89136e+01 1.88026e-04 DD step 8256499 load imb.: force 21.6% Step Time Lambda 8256500 165130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09183e+03 1.24364e+04 2.81749e+01 6.69523e+01 -9.11462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51352e+04 -1.53806e+04 -1.26039e+05 3.12489e+04 -9.47897e+04 Temperature Pressure (bar) Constr. rmsd 2.98911e+02 -8.38431e+01 1.85178e-04 DD step 8256999 load imb.: force 22.0% Step Time Lambda 8257000 165140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19604e+03 1.22492e+04 3.48114e+01 4.15577e+01 -9.11674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56848e+04 -1.53010e+04 -1.26632e+05 3.11678e+04 -9.54638e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 2.87143e+01 1.88810e-04 DD step 8257499 load imb.: force 22.4% Step Time Lambda 8257500 165150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07186e+03 1.23174e+04 2.88968e+01 5.57338e+01 -9.14169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50039e+04 -1.54286e+04 -1.26376e+05 3.11233e+04 -9.52522e+04 Temperature Pressure (bar) Constr. rmsd 2.97710e+02 -1.37617e+01 2.03028e-04 DD step 8257999 load imb.: force 21.9% Step Time Lambda 8258000 165160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91696e+03 1.23689e+04 3.06513e+01 9.06604e+01 -9.09245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46419e+04 -1.53243e+04 -1.25484e+05 3.14411e+04 -9.40424e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 -8.36459e+01 1.98345e-04 DD step 8258499 load imb.: force 18.6% Step Time Lambda 8258500 165170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04337e+03 1.22431e+04 3.14885e+01 5.24947e+01 -9.10831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46244e+04 -1.51842e+04 -1.25521e+05 3.14231e+04 -9.40982e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 -5.54922e+01 2.00276e-04 DD step 8258999 load imb.: force 19.2% Step Time Lambda 8259000 165180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07878e+03 1.21931e+04 2.54860e+01 7.56213e+01 -9.14940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48912e+04 -1.52527e+04 -1.26265e+05 3.15709e+04 -9.46941e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 4.24942e+01 2.01542e-04 DD step 8259499 load imb.: force 20.8% Step Time Lambda 8259500 165190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93644e+03 1.21978e+04 2.58284e+01 6.49535e+01 -9.14939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41032e+04 -1.52439e+04 -1.25616e+05 3.10387e+04 -9.45773e+04 Temperature Pressure (bar) Constr. rmsd 2.96900e+02 -1.20811e+02 1.97050e-04 DD step 8259999 load imb.: force 16.9% Step Time Lambda 8260000 165200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07006e+03 1.21142e+04 3.50074e+01 5.86060e+01 -9.13875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45643e+04 -1.53664e+04 -1.26040e+05 3.16348e+04 -9.44055e+04 Temperature Pressure (bar) Constr. rmsd 3.02603e+02 2.43357e+01 2.05738e-04 DD step 8260499 load imb.: force 20.8% Step Time Lambda 8260500 165210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95740e+03 1.22053e+04 1.92657e+01 5.41588e+01 -9.09640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46630e+04 -1.52077e+04 -1.25599e+05 3.14894e+04 -9.41092e+04 Temperature Pressure (bar) Constr. rmsd 3.01212e+02 -1.35105e+02 1.92002e-04 DD step 8260999 load imb.: force 19.7% Step Time Lambda 8261000 165220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14344e+03 1.23952e+04 3.19802e+01 5.59515e+01 -9.12480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45363e+04 -1.52295e+04 -1.25387e+05 3.16720e+04 -9.37152e+04 Temperature Pressure (bar) Constr. rmsd 3.02958e+02 4.52172e+01 2.07743e-04 DD step 8261499 load imb.: force 19.7% Step Time Lambda 8261500 165230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99294e+03 1.23863e+04 1.42926e+01 5.83878e+01 -9.07298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49061e+04 -1.53239e+04 -1.25508e+05 3.12607e+04 -9.42470e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 -4.10737e+01 1.89957e-04 DD step 8261999 load imb.: force 16.9% Step Time Lambda 8262000 165240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05576e+03 1.20764e+04 2.90765e+01 5.14179e+01 -9.07904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47236e+04 -1.52096e+04 -1.25511e+05 3.13903e+04 -9.41206e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 9.13719e+00 1.95840e-04 DD step 8262499 load imb.: force 17.7% Step Time Lambda 8262500 165250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07752e+03 1.23492e+04 3.49110e+01 5.36706e+01 -9.11104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51772e+04 -1.53276e+04 -1.26100e+05 3.18753e+04 -9.42246e+04 Temperature Pressure (bar) Constr. rmsd 3.04903e+02 -3.69588e+01 2.00298e-04 DD step 8262999 load imb.: force 20.1% Step Time Lambda 8263000 165260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96813e+03 1.21455e+04 1.89403e+01 5.24817e+01 -9.17452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43922e+04 -1.52450e+04 -1.26197e+05 3.13305e+04 -9.48669e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 3.99678e+00 1.90839e-04 DD step 8263499 load imb.: force 18.2% Step Time Lambda 8263500 165270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90182e+03 1.22513e+04 3.41473e+01 3.43081e+01 -9.12387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49755e+04 -1.53403e+04 -1.26333e+05 3.13753e+04 -9.49577e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 4.37679e+01 2.02987e-04 DD step 8263999 load imb.: force 21.3% Step Time Lambda 8264000 165280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98752e+03 1.23216e+04 2.97504e+01 7.42990e+01 -9.10309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47756e+04 -1.52824e+04 -1.25676e+05 3.21178e+04 -9.35580e+04 Temperature Pressure (bar) Constr. rmsd 3.07222e+02 2.31159e+01 2.04729e-04 DD step 8264499 load imb.: force 18.8% Step Time Lambda 8264500 165290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03473e+03 1.21335e+04 3.24818e+01 6.42095e+01 -9.14014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46374e+04 -1.52383e+04 -1.26012e+05 3.09140e+04 -9.50981e+04 Temperature Pressure (bar) Constr. rmsd 2.95707e+02 -1.89038e+01 1.77624e-04 DD step 8264999 load imb.: force 18.9% Step Time Lambda 8265000 165300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01452e+03 1.23734e+04 1.74111e+01 6.00005e+01 -9.05781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46929e+04 -1.52625e+04 -1.25068e+05 3.15576e+04 -9.35106e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 1.54874e+01 1.91146e-04 DD step 8265499 load imb.: force 18.5% Step Time Lambda 8265500 165310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19180e+03 1.23553e+04 3.43677e+01 5.91563e+01 -9.12418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52765e+04 -1.53565e+04 -1.26234e+05 3.11453e+04 -9.50888e+04 Temperature Pressure (bar) Constr. rmsd 2.97920e+02 -1.88422e+01 1.92185e-04 DD step 8265999 load imb.: force 22.0% Step Time Lambda 8266000 165320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06710e+03 1.23794e+04 4.39142e+01 5.51875e+01 -9.11460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43251e+04 -1.53325e+04 -1.25258e+05 3.12316e+04 -9.40266e+04 Temperature Pressure (bar) Constr. rmsd 2.98745e+02 2.45809e+00 2.00837e-04 DD step 8266499 load imb.: force 19.9% Step Time Lambda 8266500 165330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98680e+03 1.23757e+04 4.35043e+01 7.17296e+01 -9.08750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57915e+04 -1.52353e+04 -1.26424e+05 3.10323e+04 -9.53918e+04 Temperature Pressure (bar) Constr. rmsd 2.96839e+02 -1.70763e+01 1.83035e-04 DD step 8266999 load imb.: force 20.0% Step Time Lambda 8267000 165340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90073e+03 1.23540e+04 4.18210e+01 7.73634e+01 -9.06791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52912e+04 -1.52961e+04 -1.25892e+05 3.14711e+04 -9.44214e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 -5.02833e+01 2.00023e-04 DD step 8267499 load imb.: force 21.7% Step Time Lambda 8267500 165350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22619e+03 1.25179e+04 3.18170e+01 5.19832e+01 -9.11827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50525e+04 -1.55181e+04 -1.25925e+05 3.13875e+04 -9.45379e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 -8.98419e+00 1.94256e-04 DD step 8267999 load imb.: force 17.8% Step Time Lambda 8268000 165360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06431e+03 1.21572e+04 2.96236e+01 6.84547e+01 -9.12330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45539e+04 -1.51109e+04 -1.25578e+05 3.10627e+04 -9.45155e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 2.06449e+01 1.86946e-04 DD step 8268499 load imb.: force 16.8% Step Time Lambda 8268500 165370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06731e+03 1.20274e+04 3.05079e+01 4.68365e+01 -9.07742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42138e+04 -1.50013e+04 -1.24817e+05 3.17792e+04 -9.30380e+04 Temperature Pressure (bar) Constr. rmsd 3.03983e+02 6.02178e+01 1.96886e-04 DD step 8268999 load imb.: force 17.9% Step Time Lambda 8269000 165380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94364e+03 1.21868e+04 3.16377e+01 5.82308e+01 -9.10102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47294e+04 -1.53459e+04 -1.25865e+05 3.13892e+04 -9.44759e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 4.94824e+00 2.04818e-04 DD step 8269499 load imb.: force 21.3% Step Time Lambda 8269500 165390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94199e+03 1.21804e+04 4.10120e+01 8.53425e+01 -9.06251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49752e+04 -1.51998e+04 -1.25551e+05 3.12089e+04 -9.43426e+04 Temperature Pressure (bar) Constr. rmsd 2.98528e+02 3.50844e+00 1.98599e-04 DD step 8269999 load imb.: force 19.8% Step Time Lambda 8270000 165400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03951e+03 1.24776e+04 2.16365e+01 8.44172e+01 -9.14832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51483e+04 -1.54436e+04 -1.26452e+05 3.12406e+04 -9.52113e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 4.81920e+01 1.82960e-04 DD step 8270499 load imb.: force 18.9% Step Time Lambda 8270500 165410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26832e+03 1.22418e+04 2.45066e+01 6.77841e+01 -9.12348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50614e+04 -1.54122e+04 -1.26106e+05 3.15852e+04 -9.45207e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 4.10473e+01 1.96472e-04 DD step 8270999 load imb.: force 21.0% Step Time Lambda 8271000 165420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10680e+03 1.22582e+04 2.55539e+01 7.30717e+01 -9.14675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51583e+04 -1.53892e+04 -1.26552e+05 3.12898e+04 -9.52617e+04 Temperature Pressure (bar) Constr. rmsd 2.99302e+02 8.31679e+01 1.93613e-04 DD step 8271499 load imb.: force 20.7% Step Time Lambda 8271500 165430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96658e+03 1.21079e+04 3.44778e+01 7.86655e+01 -9.07799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49657e+04 -1.52081e+04 -1.25766e+05 3.16005e+04 -9.41658e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 9.07491e+01 2.11849e-04 DD step 8271999 load imb.: force 20.7% Step Time Lambda 8272000 165440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08866e+03 1.22619e+04 2.36983e+01 7.25733e+01 -9.11170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44886e+04 -1.51616e+04 -1.25320e+05 3.15362e+04 -9.37840e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 -5.29403e+01 1.99792e-04 DD step 8272499 load imb.: force 19.7% Step Time Lambda 8272500 165450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12501e+03 1.21258e+04 1.78444e+01 9.89388e+01 -9.10919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44821e+04 -1.53014e+04 -1.25508e+05 3.09831e+04 -9.45249e+04 Temperature Pressure (bar) Constr. rmsd 2.96368e+02 -3.01497e+01 1.98098e-04 DD step 8272999 load imb.: force 19.6% Step Time Lambda 8273000 165460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18467e+03 1.21876e+04 4.31239e+01 4.69929e+01 -9.09599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50448e+04 -1.51857e+04 -1.25728e+05 3.13857e+04 -9.43424e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 9.83743e+00 1.96564e-04 DD step 8273499 load imb.: force 16.8% Step Time Lambda 8273500 165470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09321e+03 1.22285e+04 2.06049e+01 6.53872e+01 -9.11405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51017e+04 -1.51591e+04 -1.25994e+05 3.16641e+04 -9.43295e+04 Temperature Pressure (bar) Constr. rmsd 3.02882e+02 6.57520e+01 1.86768e-04 DD step 8273999 load imb.: force 18.5% Step Time Lambda 8274000 165480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10636e+03 1.22735e+04 2.50472e+01 6.53036e+01 -9.10703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46499e+04 -1.53297e+04 -1.25580e+05 3.16415e+04 -9.39381e+04 Temperature Pressure (bar) Constr. rmsd 3.02667e+02 -1.45782e+01 1.92766e-04 DD step 8274499 load imb.: force 17.1% Step Time Lambda 8274500 165490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90347e+03 1.21144e+04 2.88039e+01 5.83219e+01 -9.07714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48557e+04 -1.51054e+04 -1.25628e+05 3.17243e+04 -9.39031e+04 Temperature Pressure (bar) Constr. rmsd 3.03459e+02 2.21408e+01 1.93599e-04 DD step 8274999 load imb.: force 17.4% Step Time Lambda 8275000 165500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96137e+03 1.23192e+04 2.58067e+01 6.06174e+01 -9.02274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52382e+04 -1.53694e+04 -1.25468e+05 3.10890e+04 -9.43791e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 4.00300e+01 2.00433e-04 DD step 8275499 load imb.: force 20.9% Step Time Lambda 8275500 165510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93768e+03 1.22534e+04 2.95233e+01 7.21829e+01 -9.07522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52891e+04 -1.54199e+04 -1.26168e+05 3.16193e+04 -9.45490e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 -2.05052e+00 1.97471e-04 DD step 8275999 load imb.: force 20.4% Step Time Lambda 8276000 165520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78410e+03 1.22578e+04 3.16309e+01 5.17697e+01 -9.09146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47278e+04 -1.51913e+04 -1.25708e+05 3.13767e+04 -9.43316e+04 Temperature Pressure (bar) Constr. rmsd 3.00133e+02 -1.53416e+01 1.95529e-04 DD step 8276499 load imb.: force 22.4% Step Time Lambda 8276500 165530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12116e+03 1.22041e+04 1.49101e+01 6.41719e+01 -9.14310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50587e+04 -1.51715e+04 -1.26257e+05 3.10475e+04 -9.52095e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 8.31041e+01 2.07263e-04 DD step 8276999 load imb.: force 20.2% Step Time Lambda 8277000 165540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00681e+03 1.24932e+04 3.18330e+01 6.25529e+01 -9.08758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50641e+04 -1.53467e+04 -1.25692e+05 3.13327e+04 -9.43595e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 -1.80192e+01 1.89103e-04 DD step 8277499 load imb.: force 19.5% Step Time Lambda 8277500 165550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19645e+03 1.20324e+04 2.71047e+01 6.28155e+01 -9.16460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45382e+04 -1.51716e+04 -1.26037e+05 3.16739e+04 -9.43632e+04 Temperature Pressure (bar) Constr. rmsd 3.02976e+02 -4.36383e+00 2.28127e-04 DD step 8277999 load imb.: force 19.1% Step Time Lambda 8278000 165560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99125e+03 1.22714e+04 2.76080e+01 7.95695e+01 -9.04907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52042e+04 -1.52386e+04 -1.25564e+05 3.09210e+04 -9.46427e+04 Temperature Pressure (bar) Constr. rmsd 2.95775e+02 4.35380e+01 1.96201e-04 DD step 8278499 load imb.: force 20.6% Step Time Lambda 8278500 165570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98712e+03 1.21198e+04 2.66180e+01 4.60711e+01 -9.10237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41300e+04 -1.51133e+04 -1.25087e+05 3.15594e+04 -9.35280e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 9.63073e+00 1.90922e-04 DD step 8278999 load imb.: force 17.0% Step Time Lambda 8279000 165580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97896e+03 1.21387e+04 3.92409e+01 5.82224e+01 -9.09729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47509e+04 -1.52506e+04 -1.25759e+05 3.13150e+04 -9.44442e+04 Temperature Pressure (bar) Constr. rmsd 2.99543e+02 -6.17121e+00 1.82686e-04 DD step 8279499 load imb.: force 22.9% Step Time Lambda 8279500 165590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97144e+03 1.22638e+04 3.60228e+01 5.27197e+01 -9.10983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54275e+04 -1.51856e+04 -1.26387e+05 3.16040e+04 -9.47834e+04 Temperature Pressure (bar) Constr. rmsd 3.02307e+02 1.06148e+02 1.96366e-04 DD step 8279999 load imb.: force 17.6% Step Time Lambda 8280000 165600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13980e+03 1.21973e+04 4.30914e+01 7.33874e+01 -9.11678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43039e+04 -1.53002e+04 -1.25318e+05 3.17735e+04 -9.35448e+04 Temperature Pressure (bar) Constr. rmsd 3.03929e+02 -2.33823e+01 2.01102e-04 DD step 8280499 load imb.: force 18.0% Step Time Lambda 8280500 165610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94913e+03 1.20489e+04 2.48749e+01 5.17195e+01 -9.09890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46324e+04 -1.50221e+04 -1.25569e+05 3.16185e+04 -9.39504e+04 Temperature Pressure (bar) Constr. rmsd 3.02446e+02 -4.67637e+01 2.01562e-04 DD step 8280999 load imb.: force 18.3% Step Time Lambda 8281000 165620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08223e+03 1.22633e+04 3.29962e+01 5.84402e+01 -9.10946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50058e+04 -1.54546e+04 -1.26118e+05 3.13559e+04 -9.47621e+04 Temperature Pressure (bar) Constr. rmsd 2.99934e+02 2.28282e+01 1.98846e-04 DD step 8281499 load imb.: force 22.3% Step Time Lambda 8281500 165630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09394e+03 1.25158e+04 3.81432e+01 7.87097e+01 -9.10561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48295e+04 -1.53409e+04 -1.25500e+05 3.16879e+04 -9.38121e+04 Temperature Pressure (bar) Constr. rmsd 3.03110e+02 -1.18353e+02 1.98400e-04 DD step 8281999 load imb.: force 16.7% Step Time Lambda 8282000 165640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25080e+03 1.23142e+04 2.95608e+01 5.04006e+01 -9.10907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48408e+04 -1.53352e+04 -1.25622e+05 3.15765e+04 -9.40453e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 2.60506e+00 2.03745e-04 DD step 8282499 load imb.: force 19.5% Step Time Lambda 8282500 165650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16831e+03 1.22860e+04 2.24542e+01 8.74241e+01 -9.11414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48306e+04 -1.53488e+04 -1.25757e+05 3.15711e+04 -9.41855e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 -6.67507e+01 2.04419e-04 DD step 8282999 load imb.: force 18.7% Step Time Lambda 8283000 165660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22403e+03 1.21035e+04 2.73494e+01 5.76913e+01 -9.05966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49428e+04 -1.51535e+04 -1.25280e+05 3.20936e+04 -9.31868e+04 Temperature Pressure (bar) Constr. rmsd 3.06991e+02 1.01535e+02 2.10295e-04 DD step 8283499 load imb.: force 19.4% Step Time Lambda 8283500 165670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06903e+03 1.22019e+04 5.87017e+01 8.18194e+01 -9.11827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43950e+04 -1.50620e+04 -1.25228e+05 3.12607e+04 -9.39675e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 -2.62177e+01 1.91808e-04 DD step 8283999 load imb.: force 19.4% Step Time Lambda 8284000 165680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07236e+03 1.23770e+04 3.13371e+01 6.20331e+01 -9.10475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56744e+04 -1.52669e+04 -1.26446e+05 3.09504e+04 -9.54957e+04 Temperature Pressure (bar) Constr. rmsd 2.96056e+02 1.36328e+01 1.97649e-04 DD step 8284499 load imb.: force 21.3% Step Time Lambda 8284500 165690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25202e+03 1.22401e+04 2.84269e+01 4.10959e+01 -9.09756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49568e+04 -1.52274e+04 -1.25598e+05 3.18071e+04 -9.37911e+04 Temperature Pressure (bar) Constr. rmsd 3.04251e+02 2.88199e+01 2.05732e-04 DD step 8284999 load imb.: force 17.2% Step Time Lambda 8285000 165700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06028e+03 1.23685e+04 3.51019e+01 7.21689e+01 -9.09389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44975e+04 -1.51684e+04 -1.25069e+05 3.15605e+04 -9.35083e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 -2.50686e+01 1.93867e-04 DD step 8285499 load imb.: force 18.2% Step Time Lambda 8285500 165710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96760e+03 1.25594e+04 2.56074e+01 7.16441e+01 -9.03755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56670e+04 -1.52913e+04 -1.25710e+05 3.12590e+04 -9.44506e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 5.67314e+01 2.11219e-04 DD step 8285999 load imb.: force 20.1% Step Time Lambda 8286000 165720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18144e+03 1.22150e+04 5.09674e+01 6.41811e+01 -9.13132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43881e+04 -1.52878e+04 -1.25478e+05 3.17157e+04 -9.37619e+04 Temperature Pressure (bar) Constr. rmsd 3.03376e+02 -3.59256e+01 2.05468e-04 DD step 8286499 load imb.: force 17.2% Step Time Lambda 8286500 165730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07930e+03 1.22954e+04 2.61611e+01 5.64990e+01 -9.16546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49742e+04 -1.53486e+04 -1.26520e+05 3.16144e+04 -9.49057e+04 Temperature Pressure (bar) Constr. rmsd 3.02407e+02 -4.87455e+01 2.06520e-04 DD step 8286999 load imb.: force 18.6% Step Time Lambda 8287000 165740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24877e+03 1.23477e+04 3.09580e+01 6.61388e+01 -9.12013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45456e+04 -1.53899e+04 -1.25443e+05 3.12031e+04 -9.42401e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 -3.00125e+01 2.01262e-04 DD step 8287499 load imb.: force 19.3% Step Time Lambda 8287500 165750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16645e+03 1.22132e+04 2.53854e+01 9.31471e+01 -9.09123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46532e+04 -1.52595e+04 -1.25327e+05 3.14551e+04 -9.38717e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 2.35548e+01 1.90209e-04 DD step 8287999 load imb.: force 17.9% Step Time Lambda 8288000 165760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07562e+03 1.21242e+04 2.39621e+01 4.43768e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49870e+04 -1.54385e+04 -1.26348e+05 3.16962e+04 -9.46516e+04 Temperature Pressure (bar) Constr. rmsd 3.03190e+02 -2.00383e+00 2.12786e-04 DD step 8288499 load imb.: force 21.7% Step Time Lambda 8288500 165770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82837e+03 1.21960e+04 5.01270e+01 5.15438e+01 -9.05238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48807e+04 -1.51728e+04 -1.25451e+05 3.13370e+04 -9.41142e+04 Temperature Pressure (bar) Constr. rmsd 2.99754e+02 -4.75201e+01 1.90834e-04 DD step 8288999 load imb.: force 20.4% Step Time Lambda 8289000 165780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98033e+03 1.21830e+04 2.94596e+01 4.61999e+01 -9.11670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48817e+04 -1.50843e+04 -1.25894e+05 3.10513e+04 -9.48426e+04 Temperature Pressure (bar) Constr. rmsd 2.97021e+02 2.05876e+01 1.85690e-04 DD step 8289499 load imb.: force 19.1% Step Time Lambda 8289500 165790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01680e+03 1.23261e+04 1.95843e+01 6.20754e+01 -9.08551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49550e+04 -1.52970e+04 -1.25683e+05 3.12238e+04 -9.44587e+04 Temperature Pressure (bar) Constr. rmsd 2.98671e+02 -1.10261e+02 1.98944e-04 DD step 8289999 load imb.: force 19.6% Step Time Lambda 8290000 165800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82497e+03 1.21453e+04 3.21628e+01 5.14083e+01 -9.09729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46011e+04 -1.49574e+04 -1.25478e+05 3.13483e+04 -9.41292e+04 Temperature Pressure (bar) Constr. rmsd 2.99862e+02 3.69235e+01 1.92741e-04 DD step 8290499 load imb.: force 20.5% Step Time Lambda 8290500 165810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99796e+03 1.22600e+04 2.29265e+01 6.86769e+01 -9.17255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48682e+04 -1.52099e+04 -1.26454e+05 3.13743e+04 -9.50798e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 -7.80937e+01 1.86416e-04 DD step 8290999 load imb.: force 16.9% Step Time Lambda 8291000 165820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13932e+03 1.24484e+04 2.68552e+01 5.89046e+01 -9.10145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49062e+04 -1.54319e+04 -1.25679e+05 3.13083e+04 -9.43709e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -1.03220e+02 2.02661e-04 DD step 8291499 load imb.: force 21.0% Step Time Lambda 8291500 165830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97869e+03 1.20880e+04 2.40472e+01 5.21250e+01 -9.11078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49774e+04 -1.51638e+04 -1.26106e+05 3.21000e+04 -9.40061e+04 Temperature Pressure (bar) Constr. rmsd 3.07052e+02 -1.23611e+01 2.08899e-04 DD step 8291999 load imb.: force 18.6% Step Time Lambda 8292000 165840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00567e+03 1.18846e+04 2.35537e+01 7.43950e+01 -9.11116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45442e+04 -1.51267e+04 -1.25794e+05 3.17725e+04 -9.40217e+04 Temperature Pressure (bar) Constr. rmsd 3.03919e+02 -4.84465e+01 1.95568e-04 DD step 8292499 load imb.: force 15.8% Step Time Lambda 8292500 165850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01376e+03 1.23496e+04 5.22434e+01 9.03826e+01 -9.15728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51333e+04 -1.51625e+04 -1.26363e+05 3.20814e+04 -9.42812e+04 Temperature Pressure (bar) Constr. rmsd 3.06874e+02 -1.01223e+02 1.99063e-04 DD step 8292999 load imb.: force 20.1% Step Time Lambda 8293000 165860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98485e+03 1.21540e+04 2.07960e+01 9.21082e+01 -9.06678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53008e+04 -1.52334e+04 -1.25950e+05 3.11202e+04 -9.48300e+04 Temperature Pressure (bar) Constr. rmsd 2.97680e+02 7.78964e+01 1.95164e-04 DD step 8293499 load imb.: force 17.8% Step Time Lambda 8293500 165870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86416e+03 1.23355e+04 2.96685e+01 5.92711e+01 -9.12259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49502e+04 -1.52641e+04 -1.26152e+05 3.14230e+04 -9.47285e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 2.07788e+01 1.92683e-04 DD step 8293999 load imb.: force 19.2% Step Time Lambda 8294000 165880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08158e+03 1.20497e+04 3.55547e+01 6.47415e+01 -9.14053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48951e+04 -1.52060e+04 -1.26275e+05 3.14173e+04 -9.48575e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 7.05211e+01 1.96203e-04 DD step 8294499 load imb.: force 16.9% Step Time Lambda 8294500 165890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09042e+03 1.21975e+04 2.94772e+01 7.27629e+01 -9.13737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47483e+04 -1.52292e+04 -1.25961e+05 3.14455e+04 -9.45156e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 3.90949e+01 1.90086e-04 DD step 8294999 load imb.: force 22.4% Step Time Lambda 8295000 165900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01866e+03 1.21118e+04 2.36643e+01 6.09679e+01 -9.13221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45450e+04 -1.52633e+04 -1.25915e+05 3.11766e+04 -9.47387e+04 Temperature Pressure (bar) Constr. rmsd 2.98220e+02 2.58658e+01 1.89755e-04 DD step 8295499 load imb.: force 22.5% Step Time Lambda 8295500 165910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13440e+03 1.21704e+04 2.12763e+01 6.01811e+01 -9.14331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48636e+04 -1.53645e+04 -1.26275e+05 3.12259e+04 -9.50490e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 -3.79135e+01 2.00448e-04 DD step 8295999 load imb.: force 24.7% Step Time Lambda 8296000 165920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32362e+03 1.21562e+04 3.42169e+01 7.03466e+01 -9.10043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52397e+04 -1.54259e+04 -1.26086e+05 3.14809e+04 -9.46046e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 1.26168e+01 1.98319e-04 DD step 8296499 load imb.: force 18.1% Step Time Lambda 8296500 165930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01333e+03 1.22482e+04 3.07122e+01 8.29149e+01 -9.15583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47048e+04 -1.52439e+04 -1.26132e+05 3.09990e+04 -9.51329e+04 Temperature Pressure (bar) Constr. rmsd 2.96521e+02 -1.05580e+02 1.93604e-04 DD step 8296999 load imb.: force 18.2% Step Time Lambda 8297000 165940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44416e+03 1.22731e+04 3.59822e+01 6.83167e+01 -9.16156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45785e+04 -1.54739e+04 -1.25846e+05 3.17450e+04 -9.41014e+04 Temperature Pressure (bar) Constr. rmsd 3.03656e+02 6.27953e+00 1.99064e-04 DD step 8297499 load imb.: force 18.2% Step Time Lambda 8297500 165950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22940e+03 1.22066e+04 2.75567e+01 6.00421e+01 -9.11861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48374e+04 -1.54069e+04 -1.25907e+05 3.12428e+04 -9.46640e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 2.43758e+00 1.90064e-04 DD step 8297999 load imb.: force 16.5% Step Time Lambda 8298000 165960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98799e+03 1.21573e+04 3.51129e+01 6.52009e+01 -9.09717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43076e+04 -1.51968e+04 -1.25231e+05 3.15182e+04 -9.37124e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 -3.95798e+00 1.90810e-04 DD step 8298499 load imb.: force 19.2% Step Time Lambda 8298500 165970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98996e+03 1.23793e+04 2.61739e+01 4.47392e+01 -9.11818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49195e+04 -1.51194e+04 -1.25781e+05 3.15389e+04 -9.42416e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 -5.20043e+01 1.98946e-04 DD step 8298999 load imb.: force 17.4% Step Time Lambda 8299000 165980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99414e+03 1.22025e+04 3.81042e+01 7.87110e+01 -9.11768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45043e+04 -1.51278e+04 -1.25495e+05 3.13848e+04 -9.41106e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 -2.14297e+00 1.96776e-04 DD step 8299499 load imb.: force 19.2% Step Time Lambda 8299500 165990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85453e+03 1.23533e+04 1.80274e+01 4.45913e+01 -9.13190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48003e+04 -1.51366e+04 -1.25985e+05 3.11591e+04 -9.48262e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 -6.92731e+01 1.80870e-04 DD step 8299999 load imb.: force 21.2% Step Time Lambda 8300000 166000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00297e+03 1.21948e+04 2.73126e+01 5.24831e+01 -9.11909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50786e+04 -1.53176e+04 -1.26309e+05 3.11312e+04 -9.51783e+04 Temperature Pressure (bar) Constr. rmsd 2.97785e+02 1.54234e+02 2.04267e-04 DD step 8300499 load imb.: force 18.5% Step Time Lambda 8300500 166010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98914e+03 1.23257e+04 3.11045e+01 5.67873e+01 -9.07282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49731e+04 -1.52447e+04 -1.25543e+05 3.13422e+04 -9.42010e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 9.00844e+00 1.95047e-04 DD step 8300999 load imb.: force 20.4% Step Time Lambda 8301000 166020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12391e+03 1.20406e+04 3.03553e+01 6.63863e+01 -9.13736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46371e+04 -1.51928e+04 -1.25942e+05 3.16527e+04 -9.42897e+04 Temperature Pressure (bar) Constr. rmsd 3.02773e+02 1.76852e+01 2.14332e-04 DD step 8301499 load imb.: force 22.6% Step Time Lambda 8301500 166030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97172e+03 1.20990e+04 3.58471e+01 6.19496e+01 -9.03790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43149e+04 -1.50503e+04 -1.24576e+05 3.13389e+04 -9.32368e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 -6.16026e+01 2.09055e-04 DD step 8301999 load imb.: force 18.6% Step Time Lambda 8302000 166040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19454e+03 1.22018e+04 2.08975e+01 4.43350e+01 -9.09528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50177e+04 -1.51531e+04 -1.25662e+05 3.19405e+04 -9.37215e+04 Temperature Pressure (bar) Constr. rmsd 3.05526e+02 6.95410e+01 1.99810e-04 DD step 8302499 load imb.: force 20.9% Step Time Lambda 8302500 166050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13378e+03 1.25802e+04 2.66188e+01 6.05003e+01 -9.12355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55987e+04 -1.54688e+04 -1.26502e+05 3.16948e+04 -9.48072e+04 Temperature Pressure (bar) Constr. rmsd 3.03176e+02 3.43626e+01 2.02181e-04 DD step 8302999 load imb.: force 18.7% Step Time Lambda 8303000 166060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97840e+03 1.22092e+04 1.54300e+01 5.77141e+01 -9.12147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55271e+04 -1.52519e+04 -1.26733e+05 3.13445e+04 -9.53884e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 -2.40126e+01 1.95422e-04 DD step 8303499 load imb.: force 17.7% Step Time Lambda 8303500 166070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98235e+03 1.21229e+04 2.37344e+01 5.85468e+01 -9.12983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44878e+04 -1.51574e+04 -1.25756e+05 3.14303e+04 -9.43256e+04 Temperature Pressure (bar) Constr. rmsd 3.00646e+02 -3.34669e+01 1.87708e-04 DD step 8303999 load imb.: force 19.6% Step Time Lambda 8304000 166080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17468e+03 1.20979e+04 2.11833e+01 5.84575e+01 -9.06154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44953e+04 -1.52564e+04 -1.25015e+05 3.12706e+04 -9.37443e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 -6.22150e+01 1.91533e-04 DD step 8304499 load imb.: force 19.2% Step Time Lambda 8304500 166090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99057e+03 1.21634e+04 3.00391e+01 6.49716e+01 -9.11140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49374e+04 -1.53060e+04 -1.26108e+05 3.15903e+04 -9.45180e+04 Temperature Pressure (bar) Constr. rmsd 3.02177e+02 6.77491e+01 1.99676e-04 DD step 8304999 load imb.: force 18.3% Step Time Lambda 8305000 166100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07123e+03 1.22637e+04 2.44300e+01 6.29520e+01 -9.06468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54617e+04 -1.52611e+04 -1.25947e+05 3.12889e+04 -9.46583e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 2.53746e+01 1.92020e-04 DD step 8305499 load imb.: force 19.0% Step Time Lambda 8305500 166110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94456e+03 1.22868e+04 2.91439e+01 7.83246e+01 -9.11107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54195e+04 -1.53076e+04 -1.26499e+05 3.16500e+04 -9.48489e+04 Temperature Pressure (bar) Constr. rmsd 3.02748e+02 7.21810e+01 1.99370e-04 DD step 8305999 load imb.: force 23.3% Step Time Lambda 8306000 166120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93403e+03 1.23834e+04 2.75123e+01 8.80484e+01 -9.11143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53741e+04 -1.52240e+04 -1.26279e+05 3.14660e+04 -9.48134e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 1.22302e+02 1.89499e-04 DD step 8306499 load imb.: force 21.6% Step Time Lambda 8306500 166130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11539e+03 1.20658e+04 3.25111e+01 4.94151e+01 -9.10697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45673e+04 -1.52252e+04 -1.25599e+05 3.12714e+04 -9.43277e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 -2.80797e+01 1.97116e-04 DD step 8306999 load imb.: force 19.3% Step Time Lambda 8307000 166140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03818e+03 1.22429e+04 2.41000e+01 5.49989e+01 -9.11848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51435e+04 -1.52416e+04 -1.26210e+05 3.17552e+04 -9.44546e+04 Temperature Pressure (bar) Constr. rmsd 3.03754e+02 3.28698e+01 2.02365e-04 DD step 8307499 load imb.: force 19.8% Step Time Lambda 8307500 166150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18008e+03 1.24150e+04 2.23233e+01 5.81386e+01 -9.16301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48626e+04 -1.53794e+04 -1.26196e+05 3.17319e+04 -9.44645e+04 Temperature Pressure (bar) Constr. rmsd 3.03532e+02 -9.19099e+01 2.03666e-04 DD step 8307999 load imb.: force 21.3% Step Time Lambda 8308000 166160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12676e+03 1.22379e+04 2.20657e+01 3.85618e+01 -9.16306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47227e+04 -1.52424e+04 -1.26170e+05 3.12151e+04 -9.49553e+04 Temperature Pressure (bar) Constr. rmsd 2.98588e+02 -6.49895e+01 1.91103e-04 DD step 8308499 load imb.: force 18.7% Step Time Lambda 8308500 166170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06354e+03 1.20695e+04 2.72531e+01 4.92817e+01 -9.11636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41871e+04 -1.51004e+04 -1.25242e+05 3.13656e+04 -9.38759e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 2.09440e+01 1.91970e-04 DD step 8308999 load imb.: force 19.0% Step Time Lambda 8309000 166180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12196e+03 1.23028e+04 3.98992e+01 6.23469e+01 -9.12141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46602e+04 -1.54668e+04 -1.25814e+05 3.11349e+04 -9.46791e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 -1.00187e+02 1.85307e-04 DD step 8309499 load imb.: force 19.0% Step Time Lambda 8309500 166190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18573e+03 1.21983e+04 2.45616e+01 6.34165e+01 -9.09720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44875e+04 -1.52287e+04 -1.25216e+05 3.17238e+04 -9.34924e+04 Temperature Pressure (bar) Constr. rmsd 3.03454e+02 -8.51928e+01 2.07496e-04 DD step 8309999 load imb.: force 19.1% Step Time Lambda 8310000 166200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04943e+03 1.20899e+04 3.25936e+01 7.14494e+01 -9.06421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45632e+04 -1.51552e+04 -1.25117e+05 3.15845e+04 -9.35326e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 -7.16359e+00 1.91756e-04 DD step 8310499 load imb.: force 20.0% Step Time Lambda 8310500 166210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00992e+03 1.22879e+04 3.60086e+01 4.73688e+01 -9.09592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45640e+04 -1.51838e+04 -1.25326e+05 3.14458e+04 -9.38800e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 3.49183e+00 1.95640e-04 DD step 8310999 load imb.: force 18.7% Step Time Lambda 8311000 166220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11271e+03 1.20096e+04 2.08113e+01 6.63364e+01 -9.17998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43416e+04 -1.50577e+04 -1.25990e+05 3.11412e+04 -9.48484e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 8.85818e+01 2.03280e-04 DD step 8311499 load imb.: force 16.8% Step Time Lambda 8311500 166230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05962e+03 1.23788e+04 3.31174e+01 7.67651e+01 -9.09724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49625e+04 -1.53296e+04 -1.25716e+05 3.14927e+04 -9.42235e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 2.30656e+01 1.87850e-04 DD step 8311999 load imb.: force 19.2% Step Time Lambda 8312000 166240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03883e+03 1.20492e+04 2.87476e+01 6.94045e+01 -9.12285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42423e+04 -1.51987e+04 -1.25483e+05 3.15763e+04 -9.39070e+04 Temperature Pressure (bar) Constr. rmsd 3.02043e+02 -2.53207e+01 1.83740e-04 DD step 8312499 load imb.: force 18.8% Step Time Lambda 8312500 166250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97531e+03 1.21299e+04 2.64566e+01 6.91411e+01 -9.06354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52424e+04 -1.52016e+04 -1.25879e+05 3.19616e+04 -9.39170e+04 Temperature Pressure (bar) Constr. rmsd 3.05729e+02 2.53634e+01 2.09729e-04 DD step 8312999 load imb.: force 21.9% Step Time Lambda 8313000 166260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05883e+03 1.21392e+04 3.30053e+01 5.55190e+01 -9.08029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44032e+04 -1.51417e+04 -1.25061e+05 3.12694e+04 -9.37918e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 4.88554e+01 2.03782e-04 DD step 8313499 load imb.: force 19.9% Step Time Lambda 8313500 166270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00296e+03 1.23260e+04 3.55777e+01 8.58775e+01 -9.10997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51865e+04 -1.53070e+04 -1.26143e+05 3.15224e+04 -9.46205e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 3.03828e+01 1.96888e-04 DD step 8313999 load imb.: force 17.1% Step Time Lambda 8314000 166280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04117e+03 1.23678e+04 3.08366e+01 5.89029e+01 -9.07492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53412e+04 -1.53588e+04 -1.25951e+05 3.19450e+04 -9.40055e+04 Temperature Pressure (bar) Constr. rmsd 3.05569e+02 -2.49509e+01 2.06362e-04 DD step 8314499 load imb.: force 21.1% Step Time Lambda 8314500 166290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93506e+03 1.21528e+04 4.25960e+01 5.84675e+01 -9.08227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45491e+04 -1.51265e+04 -1.25309e+05 3.16545e+04 -9.36549e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 3.55672e+01 1.88319e-04 DD step 8314999 load imb.: force 17.1% Step Time Lambda 8315000 166300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21859e+03 1.22142e+04 2.57520e+01 6.10254e+01 -9.11609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50069e+04 -1.52970e+04 -1.25945e+05 3.12463e+04 -9.46989e+04 Temperature Pressure (bar) Constr. rmsd 2.98886e+02 1.18739e+01 1.84073e-04 DD step 8315499 load imb.: force 18.0% Step Time Lambda 8315500 166310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20950e+03 1.22841e+04 4.06611e+01 5.59256e+01 -9.13484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43866e+04 -1.52382e+04 -1.25383e+05 3.11312e+04 -9.42518e+04 Temperature Pressure (bar) Constr. rmsd 2.97786e+02 1.15986e+02 1.88279e-04 DD step 8315999 load imb.: force 17.6% Step Time Lambda 8316000 166320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09986e+03 1.20237e+04 3.35105e+01 6.27292e+01 -9.17677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43208e+04 -1.51706e+04 -1.26039e+05 3.11732e+04 -9.48660e+04 Temperature Pressure (bar) Constr. rmsd 2.98186e+02 -2.52004e+01 1.95613e-04 DD step 8316499 load imb.: force 20.8% Step Time Lambda 8316500 166330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06340e+03 1.23581e+04 2.99506e+01 5.82288e+01 -9.11503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49653e+04 -1.53119e+04 -1.25918e+05 3.11841e+04 -9.47338e+04 Temperature Pressure (bar) Constr. rmsd 2.98291e+02 7.97171e+01 1.95313e-04 DD step 8316999 load imb.: force 17.6% Step Time Lambda 8317000 166340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19069e+03 1.21961e+04 2.81434e+01 6.10096e+01 -9.15384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49099e+04 -1.53052e+04 -1.26278e+05 3.18173e+04 -9.44602e+04 Temperature Pressure (bar) Constr. rmsd 3.04348e+02 1.10818e+02 2.00658e-04 DD step 8317499 load imb.: force 17.0% Step Time Lambda 8317500 166350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10805e+03 1.21094e+04 3.50083e+01 7.30379e+01 -9.15776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47496e+04 -1.51899e+04 -1.26192e+05 3.13885e+04 -9.48031e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 7.93508e+01 2.08077e-04 DD step 8317999 load imb.: force 16.7% Step Time Lambda 8318000 166360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96138e+03 1.22458e+04 2.62023e+01 7.43161e+01 -9.10951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48305e+04 -1.51560e+04 -1.25774e+05 3.17959e+04 -9.39780e+04 Temperature Pressure (bar) Constr. rmsd 3.04143e+02 -1.16788e+01 1.99354e-04 DD step 8318499 load imb.: force 19.9% Step Time Lambda 8318500 166370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06363e+03 1.21182e+04 3.72309e+01 8.00717e+01 -9.14060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.52336e+04 -1.26102e+05 3.10426e+04 -9.50597e+04 Temperature Pressure (bar) Constr. rmsd 2.96937e+02 3.34208e+01 2.02453e-04 DD step 8318999 load imb.: force 18.6% Step Time Lambda 8319000 166380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00297e+03 1.24665e+04 4.02955e+01 5.78379e+01 -9.12250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52064e+04 -1.53469e+04 -1.26211e+05 3.14664e+04 -9.47443e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 5.09295e+01 1.95528e-04 DD step 8319499 load imb.: force 20.6% Step Time Lambda 8319500 166390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24394e+03 1.22018e+04 3.01554e+01 4.36518e+01 -9.11825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48275e+04 -1.52453e+04 -1.25736e+05 3.10659e+04 -9.46698e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 -5.47027e+01 1.91642e-04 DD step 8319999 load imb.: force 18.0% Step Time Lambda 8320000 166400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19468e+03 1.22267e+04 3.42128e+01 6.14891e+01 -9.14030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43584e+04 -1.51801e+04 -1.25424e+05 3.14507e+04 -9.39738e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 1.10341e+00 2.04534e-04 DD step 8320499 load imb.: force 16.0% Step Time Lambda 8320500 166410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09679e+03 1.21821e+04 4.55302e+01 7.57705e+01 -9.11911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42217e+04 -1.51920e+04 -1.25205e+05 3.22171e+04 -9.29875e+04 Temperature Pressure (bar) Constr. rmsd 3.08172e+02 -8.39520e+01 2.11653e-04 DD step 8320999 load imb.: force 17.8% Step Time Lambda 8321000 166420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95747e+03 1.20245e+04 2.34347e+01 3.85877e+01 -9.11444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46659e+04 -1.50423e+04 -1.25809e+05 3.16022e+04 -9.42064e+04 Temperature Pressure (bar) Constr. rmsd 3.02290e+02 -7.61495e+00 1.95119e-04 DD step 8321499 load imb.: force 17.3% Step Time Lambda 8321500 166430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96765e+03 1.21872e+04 1.99695e+01 7.10988e+01 -9.13793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47259e+04 -1.52803e+04 -1.26140e+05 3.12662e+04 -9.48735e+04 Temperature Pressure (bar) Constr. rmsd 2.99076e+02 -6.31877e+01 2.09130e-04 DD step 8321999 load imb.: force 24.0% Step Time Lambda 8322000 166440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09030e+03 1.20593e+04 2.57538e+01 5.67655e+01 -9.19344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47968e+04 -1.52934e+04 -1.26792e+05 3.10884e+04 -9.57041e+04 Temperature Pressure (bar) Constr. rmsd 2.97376e+02 2.98516e+00 1.92423e-04 DD step 8322499 load imb.: force 21.9% Step Time Lambda 8322500 166450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98840e+03 1.22242e+04 1.68970e+01 6.10882e+01 -9.13829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40705e+04 -1.52235e+04 -1.25386e+05 3.16471e+04 -9.37392e+04 Temperature Pressure (bar) Constr. rmsd 3.02719e+02 -6.12011e+01 1.81773e-04 DD step 8322999 load imb.: force 17.9% Step Time Lambda 8323000 166460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04536e+03 1.21553e+04 2.68727e+01 6.84389e+01 -9.09338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47288e+04 -1.52969e+04 -1.25664e+05 3.13787e+04 -9.42848e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 3.89852e+01 1.85965e-04 DD step 8323499 load imb.: force 19.3% Step Time Lambda 8323500 166470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04055e+03 1.22123e+04 1.72564e+01 5.65977e+01 -9.13271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52920e+04 -1.52560e+04 -1.26548e+05 3.20259e+04 -9.45226e+04 Temperature Pressure (bar) Constr. rmsd 3.06343e+02 4.40985e+01 1.88497e-04 DD step 8323999 load imb.: force 17.8% Step Time Lambda 8324000 166480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14384e+03 1.22584e+04 4.73305e+01 4.71372e+01 -9.13611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50235e+04 -1.53100e+04 -1.26198e+05 3.10974e+04 -9.51004e+04 Temperature Pressure (bar) Constr. rmsd 2.97462e+02 -1.87752e+01 1.92581e-04 DD step 8324499 load imb.: force 16.4% Step Time Lambda 8324500 166490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86051e+03 1.22939e+04 3.57747e+01 6.66542e+01 -9.10206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44726e+04 -1.52123e+04 -1.25449e+05 3.09610e+04 -9.44877e+04 Temperature Pressure (bar) Constr. rmsd 2.96157e+02 -2.98298e+01 1.75464e-04 DD step 8324999 load imb.: force 21.8% Step Time Lambda 8325000 166500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92145e+03 1.21843e+04 2.41238e+01 5.93650e+01 -9.10487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49550e+04 -1.52834e+04 -1.26098e+05 3.11396e+04 -9.49582e+04 Temperature Pressure (bar) Constr. rmsd 2.97865e+02 -6.83400e+01 2.09674e-04 DD step 8325499 load imb.: force 19.5% Step Time Lambda 8325500 166510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02012e+03 1.20501e+04 3.38545e+01 7.80572e+01 -9.04690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45582e+04 -1.52800e+04 -1.25125e+05 3.09244e+04 -9.42007e+04 Temperature Pressure (bar) Constr. rmsd 2.95807e+02 -3.67201e+01 1.90747e-04 DD step 8325999 load imb.: force 19.1% Step Time Lambda 8326000 166520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90785e+03 1.22340e+04 3.62001e+01 8.21493e+01 -9.13301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49859e+04 -1.52634e+04 -1.26319e+05 3.16068e+04 -9.47124e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 -6.76381e+01 2.02287e-04 DD step 8326499 load imb.: force 19.2% Step Time Lambda 8326500 166530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89690e+03 1.22507e+04 3.50905e+01 5.63271e+01 -9.14583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52083e+04 -1.53317e+04 -1.26759e+05 3.17706e+04 -9.49887e+04 Temperature Pressure (bar) Constr. rmsd 3.03902e+02 -5.97279e+01 1.98913e-04 DD step 8326999 load imb.: force 20.1% Step Time Lambda 8327000 166540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04103e+03 1.20078e+04 1.97048e+01 7.21634e+01 -9.13699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43469e+04 -1.51344e+04 -1.25711e+05 3.10853e+04 -9.46252e+04 Temperature Pressure (bar) Constr. rmsd 2.97346e+02 1.68410e+01 1.95302e-04 DD step 8327499 load imb.: force 21.7% Step Time Lambda 8327500 166550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83339e+03 1.21569e+04 4.06674e+01 7.78700e+01 -9.06377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45099e+04 -1.50210e+04 -1.25060e+05 3.12716e+04 -9.37882e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 2.73287e+01 1.95577e-04 DD step 8327999 load imb.: force 21.4% Step Time Lambda 8328000 166560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99877e+03 1.22460e+04 4.25487e+01 5.73262e+01 -9.09083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50228e+04 -1.52108e+04 -1.25797e+05 3.14093e+04 -9.43880e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 -3.26623e+01 1.91910e-04 DD step 8328499 load imb.: force 18.0% Step Time Lambda 8328500 166570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82171e+03 1.23270e+04 2.53714e+01 4.77883e+01 -9.09055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53852e+04 -1.53429e+04 -1.26412e+05 3.13290e+04 -9.50828e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 3.89410e+01 1.91264e-04 DD step 8328999 load imb.: force 19.5% Step Time Lambda 8329000 166580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05761e+03 1.20159e+04 2.88061e+01 5.29291e+01 -9.16150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45964e+04 -1.52184e+04 -1.26274e+05 3.13265e+04 -9.49480e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 -7.25697e+01 2.01884e-04 DD step 8329499 load imb.: force 19.3% Step Time Lambda 8329500 166590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99679e+03 1.21501e+04 2.72766e+01 8.11680e+01 -9.18301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42119e+04 -1.51505e+04 -1.25937e+05 3.13075e+04 -9.46296e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 1.07984e+01 1.89686e-04 DD step 8329999 load imb.: force 19.5% Step Time Lambda 8330000 166600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92313e+03 1.22870e+04 3.89645e+01 6.87876e+01 -9.09373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52379e+04 -1.52978e+04 -1.26155e+05 3.20225e+04 -9.41326e+04 Temperature Pressure (bar) Constr. rmsd 3.06310e+02 -3.40169e+01 1.89570e-04 DD step 8330499 load imb.: force 20.4% Step Time Lambda 8330500 166610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75221e+03 1.20538e+04 3.56740e+01 6.21457e+01 -9.11452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46577e+04 -1.51406e+04 -1.26040e+05 3.09970e+04 -9.50427e+04 Temperature Pressure (bar) Constr. rmsd 2.96502e+02 -2.89494e+01 1.96466e-04 DD step 8330999 load imb.: force 19.8% Step Time Lambda 8331000 166620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15379e+03 1.22932e+04 4.15910e+01 4.77753e+01 -9.18438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53022e+04 -1.53101e+04 -1.26920e+05 3.14404e+04 -9.54793e+04 Temperature Pressure (bar) Constr. rmsd 3.00742e+02 -2.22087e+01 1.95641e-04 DD step 8331499 load imb.: force 19.5% Step Time Lambda 8331500 166630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26809e+03 1.20878e+04 2.93826e+01 5.36337e+01 -9.16799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45405e+04 -1.51963e+04 -1.25978e+05 3.10693e+04 -9.49084e+04 Temperature Pressure (bar) Constr. rmsd 2.97193e+02 1.04074e+02 2.02486e-04 DD step 8331999 load imb.: force 18.3% Step Time Lambda 8332000 166640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16886e+03 1.20587e+04 3.68610e+01 5.36000e+01 -9.12239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41780e+04 -1.52195e+04 -1.25303e+05 3.13405e+04 -9.39628e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 4.94558e+01 1.99869e-04 DD step 8332499 load imb.: force 19.8% Step Time Lambda 8332500 166650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15096e+03 1.22840e+04 2.62923e+01 6.51935e+01 -9.12486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48130e+04 -1.51750e+04 -1.25710e+05 3.17851e+04 -9.39251e+04 Temperature Pressure (bar) Constr. rmsd 3.04040e+02 -5.07520e+01 1.95504e-04 DD step 8332999 load imb.: force 20.6% Step Time Lambda 8333000 166660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27692e+03 1.22105e+04 2.54556e+01 5.84723e+01 -9.14960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42390e+04 -1.52908e+04 -1.25454e+05 3.15332e+04 -9.39212e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 -3.56994e+01 2.03520e-04 DD step 8333499 load imb.: force 19.5% Step Time Lambda 8333500 166670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92286e+03 1.22639e+04 5.50140e+01 4.72741e+01 -9.11788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51538e+04 -1.52338e+04 -1.26277e+05 3.16012e+04 -9.46761e+04 Temperature Pressure (bar) Constr. rmsd 3.02281e+02 -6.63930e+01 1.98612e-04 DD step 8333999 load imb.: force 17.3% Step Time Lambda 8334000 166680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99006e+03 1.21960e+04 2.60224e+01 5.82372e+01 -9.12276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47051e+04 -1.52809e+04 -1.25943e+05 3.13341e+04 -9.46092e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 -9.83349e+00 1.88403e-04 DD step 8334499 load imb.: force 20.8% Step Time Lambda 8334500 166690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17117e+03 1.25548e+04 2.82734e+01 7.03676e+01 -9.15855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50813e+04 -1.53717e+04 -1.26214e+05 3.16056e+04 -9.46084e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 -2.81578e+01 2.02384e-04 DD step 8334999 load imb.: force 20.5% Step Time Lambda 8335000 166700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83083e+03 1.22130e+04 2.57913e+01 6.44054e+01 -9.09463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44958e+04 -1.52244e+04 -1.25532e+05 3.17871e+04 -9.37453e+04 Temperature Pressure (bar) Constr. rmsd 3.04059e+02 1.61559e+01 1.94003e-04 DD step 8335499 load imb.: force 19.9% Step Time Lambda 8335500 166710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91574e+03 1.23324e+04 3.44363e+01 6.56100e+01 -9.06288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51536e+04 -1.52861e+04 -1.25720e+05 3.16227e+04 -9.40977e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 1.03229e+02 1.85011e-04 DD step 8335999 load imb.: force 15.8% Step Time Lambda 8336000 166720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10185e+03 1.22954e+04 4.40715e+01 7.58447e+01 -9.07982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50947e+04 -1.52510e+04 -1.25627e+05 3.09787e+04 -9.46480e+04 Temperature Pressure (bar) Constr. rmsd 2.96326e+02 7.84372e+01 1.82728e-04 DD step 8336499 load imb.: force 19.6% Step Time Lambda 8336500 166730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97793e+03 1.20986e+04 6.14633e+01 5.41185e+01 -9.11580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50991e+04 -1.50909e+04 -1.26156e+05 3.14517e+04 -9.47042e+04 Temperature Pressure (bar) Constr. rmsd 3.00850e+02 -1.66420e+01 1.96033e-04 DD step 8336999 load imb.: force 22.6% Step Time Lambda 8337000 166740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80364e+03 1.24483e+04 5.13356e+01 4.60327e+01 -9.13241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44939e+04 -1.52885e+04 -1.25757e+05 3.16225e+04 -9.41346e+04 Temperature Pressure (bar) Constr. rmsd 3.02484e+02 -5.07674e+01 1.96665e-04 DD step 8337499 load imb.: force 19.1% Step Time Lambda 8337500 166750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76293e+03 1.22667e+04 2.53901e+01 5.28087e+01 -9.07243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47682e+04 -1.50009e+04 -1.25386e+05 3.14376e+04 -9.39479e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 1.51296e+01 1.93686e-04 DD step 8337999 load imb.: force 21.2% Step Time Lambda 8338000 166760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07575e+03 1.20855e+04 2.68691e+01 6.30959e+01 -9.14289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48030e+04 -1.52584e+04 -1.26239e+05 3.10683e+04 -9.51708e+04 Temperature Pressure (bar) Constr. rmsd 2.97183e+02 -2.79458e+01 1.97162e-04 DD step 8338499 load imb.: force 17.3% Step Time Lambda 8338500 166770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23229e+03 1.22034e+04 5.41393e+01 6.75300e+01 -9.13398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47932e+04 -1.51887e+04 -1.25764e+05 3.06994e+04 -9.50649e+04 Temperature Pressure (bar) Constr. rmsd 2.93654e+02 3.08301e+00 1.93906e-04 DD step 8338999 load imb.: force 19.5% Step Time Lambda 8339000 166780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08174e+03 1.23120e+04 3.46564e+01 4.38992e+01 -9.14304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43655e+04 -1.52136e+04 -1.25537e+05 3.16091e+04 -9.39280e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 -5.96112e+01 1.96329e-04 DD step 8339499 load imb.: force 19.6% Step Time Lambda 8339500 166790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85380e+03 1.22569e+04 2.86813e+01 5.56206e+01 -9.13468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44382e+04 -1.52233e+04 -1.25813e+05 3.13218e+04 -9.44915e+04 Temperature Pressure (bar) Constr. rmsd 2.99608e+02 -9.28434e+00 1.91641e-04 DD step 8339999 load imb.: force 17.8% Step Time Lambda 8340000 166800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03032e+03 1.24176e+04 2.49184e+01 5.31117e+01 -9.15811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51570e+04 -1.53223e+04 -1.26534e+05 3.16940e+04 -9.48404e+04 Temperature Pressure (bar) Constr. rmsd 3.03168e+02 -6.27648e+00 1.96721e-04 DD step 8340499 load imb.: force 20.5% Step Time Lambda 8340500 166810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03099e+03 1.21148e+04 4.08938e+01 4.59830e+01 -9.12720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44618e+04 -1.50589e+04 -1.25560e+05 3.09185e+04 -9.46416e+04 Temperature Pressure (bar) Constr. rmsd 2.95751e+02 -2.50650e+01 1.93546e-04 DD step 8340999 load imb.: force 15.7% Step Time Lambda 8341000 166820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11525e+03 1.21888e+04 3.59068e+01 6.60310e+01 -9.05892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49306e+04 -1.53383e+04 -1.25452e+05 3.11174e+04 -9.43347e+04 Temperature Pressure (bar) Constr. rmsd 2.97653e+02 2.86337e+01 1.94804e-04 DD step 8341499 load imb.: force 21.7% Step Time Lambda 8341500 166830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12907e+03 1.22947e+04 3.67351e+01 7.98701e+01 -9.10208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48968e+04 -1.52504e+04 -1.25628e+05 3.15376e+04 -9.40900e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 -1.09380e+02 1.91282e-04 DD step 8341999 load imb.: force 18.0% Step Time Lambda 8342000 166840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97099e+03 1.19992e+04 3.88268e+01 3.77908e+01 -9.13557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37727e+04 -1.50740e+04 -1.25156e+05 3.11530e+04 -9.40025e+04 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 -5.65397e+01 1.86889e-04 DD step 8342499 load imb.: force 19.6% Step Time Lambda 8342500 166850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04797e+03 1.22955e+04 4.92242e+01 5.98715e+01 -9.13565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55156e+04 -1.53030e+04 -1.26723e+05 3.15390e+04 -9.51836e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 7.36182e+01 1.94186e-04 DD step 8342999 load imb.: force 19.5% Step Time Lambda 8343000 166860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96091e+03 1.24752e+04 2.23770e+01 8.03335e+01 -9.10163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51036e+04 -1.52080e+04 -1.25789e+05 3.16554e+04 -9.41336e+04 Temperature Pressure (bar) Constr. rmsd 3.02800e+02 7.85266e+01 2.04287e-04 DD step 8343499 load imb.: force 18.9% Step Time Lambda 8343500 166870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09385e+03 1.22376e+04 3.19220e+01 6.19543e+01 -9.10691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49658e+04 -1.51933e+04 -1.25803e+05 3.13249e+04 -9.44779e+04 Temperature Pressure (bar) Constr. rmsd 2.99638e+02 2.33551e+00 1.90841e-04 DD step 8343999 load imb.: force 22.5% Step Time Lambda 8344000 166880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00628e+03 1.23549e+04 3.38911e+01 4.38470e+01 -9.09805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49154e+04 -1.53413e+04 -1.25798e+05 3.16846e+04 -9.41137e+04 Temperature Pressure (bar) Constr. rmsd 3.03078e+02 2.02641e+01 2.01839e-04 DD step 8344499 load imb.: force 18.4% Step Time Lambda 8344500 166890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17121e+03 1.23311e+04 3.24396e+01 4.31435e+01 -9.11895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47014e+04 -1.53125e+04 -1.25625e+05 3.09801e+04 -9.46453e+04 Temperature Pressure (bar) Constr. rmsd 2.96340e+02 -1.99554e+01 1.88581e-04 DD step 8344999 load imb.: force 20.6% Step Time Lambda 8345000 166900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13949e+03 1.25665e+04 5.26190e+01 6.04499e+01 -9.11193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57004e+04 -1.56001e+04 -1.26601e+05 3.13341e+04 -9.52665e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 6.64848e+01 2.14578e-04 DD step 8345499 load imb.: force 19.1% Step Time Lambda 8345500 166910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88160e+03 1.22726e+04 4.04933e+01 4.87028e+01 -9.06650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46805e+04 -1.51628e+04 -1.25265e+05 3.15429e+04 -9.37220e+04 Temperature Pressure (bar) Constr. rmsd 3.01723e+02 7.32283e-01 2.05686e-04 DD step 8345999 load imb.: force 18.3% Step Time Lambda 8346000 166920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11365e+03 1.23475e+04 3.13765e+01 6.46188e+01 -9.17374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50254e+04 -1.53613e+04 -1.26567e+05 3.13635e+04 -9.52034e+04 Temperature Pressure (bar) Constr. rmsd 3.00007e+02 -7.22487e+01 1.99754e-04 DD step 8346499 load imb.: force 18.8% Step Time Lambda 8346500 166930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06935e+03 1.24075e+04 4.58794e+01 5.34486e+01 -9.14937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44337e+04 -1.52828e+04 -1.25634e+05 3.11397e+04 -9.44944e+04 Temperature Pressure (bar) Constr. rmsd 2.97867e+02 -2.24969e+01 1.95718e-04 DD step 8346999 load imb.: force 21.2% Step Time Lambda 8347000 166940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99046e+03 1.20497e+04 4.42830e+01 5.02553e+01 -9.06980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51076e+04 -1.51833e+04 -1.25854e+05 3.15544e+04 -9.42998e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 3.72579e+01 1.91135e-04 DD step 8347499 load imb.: force 18.9% Step Time Lambda 8347500 166950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18937e+03 1.22184e+04 4.04078e+01 6.45926e+01 -9.12093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54921e+04 -1.53340e+04 -1.26523e+05 3.13167e+04 -9.52060e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 5.13765e+01 2.06844e-04 DD step 8347999 load imb.: force 19.8% Step Time Lambda 8348000 166960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24539e+03 1.22848e+04 2.95766e+01 5.53620e+01 -9.15389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43492e+04 -1.54258e+04 -1.25699e+05 3.13383e+04 -9.43605e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 4.52894e+00 1.98866e-04 DD step 8348499 load imb.: force 17.1% Step Time Lambda 8348500 166970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18652e+03 1.22941e+04 2.31505e+01 6.97981e+01 -9.08271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49823e+04 -1.52486e+04 -1.25484e+05 3.08951e+04 -9.45894e+04 Temperature Pressure (bar) Constr. rmsd 2.95527e+02 1.57522e+01 1.95895e-04 DD step 8348999 load imb.: force 16.9% Step Time Lambda 8349000 166980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99512e+03 1.22224e+04 2.33955e+01 4.81258e+01 -9.06748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44802e+04 -1.51715e+04 -1.25038e+05 3.15542e+04 -9.34833e+04 Temperature Pressure (bar) Constr. rmsd 3.01832e+02 -6.61692e+01 1.95258e-04 DD step 8349499 load imb.: force 19.9% Step Time Lambda 8349500 166990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08890e+03 1.23368e+04 3.04095e+01 6.11636e+01 -9.08958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52383e+04 -1.53051e+04 -1.25922e+05 3.11374e+04 -9.47845e+04 Temperature Pressure (bar) Constr. rmsd 2.97845e+02 -7.66192e+01 1.87166e-04 DD step 8349999 load imb.: force 18.8% Step Time Lambda 8350000 167000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12866e+03 1.25671e+04 3.06455e+01 5.20513e+01 -9.03687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58726e+04 -1.54635e+04 -1.25926e+05 3.15617e+04 -9.43645e+04 Temperature Pressure (bar) Constr. rmsd 3.01903e+02 -7.18734e+01 2.09063e-04 DD step 8350499 load imb.: force 18.6% Step Time Lambda 8350500 167010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09874e+03 1.21295e+04 3.12361e+01 5.60023e+01 -9.04572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48791e+04 -1.50746e+04 -1.25096e+05 3.15685e+04 -9.35270e+04 Temperature Pressure (bar) Constr. rmsd 3.01968e+02 8.41990e+01 2.04498e-04 DD step 8350999 load imb.: force 17.9% Step Time Lambda 8351000 167020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07602e+03 1.23577e+04 3.05011e+01 4.18415e+01 -9.17194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50986e+04 -1.53343e+04 -1.26646e+05 3.16512e+04 -9.49950e+04 Temperature Pressure (bar) Constr. rmsd 3.02759e+02 -1.18808e+01 2.04498e-04 DD step 8351499 load imb.: force 19.6% Step Time Lambda 8351500 167030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98167e+03 1.22322e+04 1.32526e+01 5.94054e+01 -9.04668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50014e+04 -1.51593e+04 -1.25341e+05 3.11677e+04 -9.41733e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 1.97796e+01 1.92606e-04 DD step 8351999 load imb.: force 20.0% Step Time Lambda 8352000 167040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96835e+03 1.23115e+04 3.49954e+01 6.45864e+01 -9.05917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50445e+04 -1.51278e+04 -1.25385e+05 3.17757e+04 -9.36088e+04 Temperature Pressure (bar) Constr. rmsd 3.03950e+02 4.80678e+01 1.99034e-04 DD step 8352499 load imb.: force 19.1% Step Time Lambda 8352500 167050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01663e+03 1.22578e+04 2.69664e+01 6.89268e+01 -9.12940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52879e+04 -1.52572e+04 -1.26469e+05 3.10167e+04 -9.54520e+04 Temperature Pressure (bar) Constr. rmsd 2.96690e+02 5.02946e+01 1.83016e-04 DD step 8352999 load imb.: force 18.8% Step Time Lambda 8353000 167060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00848e+03 1.22385e+04 2.29133e+01 6.03340e+01 -9.12099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46207e+04 -1.53309e+04 -1.25831e+05 3.11405e+04 -9.46908e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 4.44101e+01 2.12310e-04 DD step 8353499 load imb.: force 20.9% Step Time Lambda 8353500 167070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18017e+03 1.21692e+04 3.35154e+01 5.69863e+01 -9.13783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44855e+04 -1.52554e+04 -1.25679e+05 3.13322e+04 -9.43472e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 -5.58808e+01 1.90540e-04 DD step 8353999 load imb.: force 20.9% Step Time Lambda 8354000 167080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15430e+03 1.23128e+04 2.25491e+01 6.42526e+01 -9.10860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55682e+04 -1.54154e+04 -1.26516e+05 3.15327e+04 -9.49829e+04 Temperature Pressure (bar) Constr. rmsd 3.01626e+02 1.00695e+02 1.99179e-04 DD step 8354499 load imb.: force 20.3% Step Time Lambda 8354500 167090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23054e+03 1.21161e+04 4.17760e+01 6.89936e+01 -9.13045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45880e+04 -1.52478e+04 -1.25683e+05 3.11803e+04 -9.45027e+04 Temperature Pressure (bar) Constr. rmsd 2.98255e+02 5.98971e+01 2.02971e-04 DD step 8354999 load imb.: force 20.2% Step Time Lambda 8355000 167100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98841e+03 1.22039e+04 2.39248e+01 5.15630e+01 -9.12412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47200e+04 -1.52968e+04 -1.25990e+05 3.11565e+04 -9.48337e+04 Temperature Pressure (bar) Constr. rmsd 2.98027e+02 4.41372e+01 1.93606e-04 DD step 8355499 load imb.: force 19.8% Step Time Lambda 8355500 167110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89979e+03 1.23297e+04 3.77872e+01 6.66594e+01 -9.14721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47854e+04 -1.51362e+04 -1.26060e+05 3.11138e+04 -9.49459e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 4.55451e+01 2.06843e-04 DD step 8355999 load imb.: force 19.4% Step Time Lambda 8356000 167120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28137e+03 1.21770e+04 3.66430e+01 6.27892e+01 -9.09911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47696e+04 -1.53085e+04 -1.25511e+05 3.11955e+04 -9.43158e+04 Temperature Pressure (bar) Constr. rmsd 2.98400e+02 4.53243e+00 1.93708e-04 DD step 8356499 load imb.: force 20.5% Step Time Lambda 8356500 167130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85813e+03 1.23842e+04 3.00220e+01 6.18552e+01 -9.10050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50023e+04 -1.53858e+04 -1.26059e+05 3.14971e+04 -9.45618e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 1.26068e+01 1.90815e-04 DD step 8356999 load imb.: force 19.4% Step Time Lambda 8357000 167140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79305e+03 1.23514e+04 1.81100e+01 5.49013e+01 -9.07165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54647e+04 -1.52602e+04 -1.26224e+05 3.10439e+04 -9.51799e+04 Temperature Pressure (bar) Constr. rmsd 2.96950e+02 6.91677e+01 1.95890e-04 DD step 8357499 load imb.: force 22.4% Step Time Lambda 8357500 167150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08448e+03 1.21881e+04 3.00143e+01 5.43101e+01 -9.09241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50187e+04 -1.52329e+04 -1.25819e+05 3.08035e+04 -9.50152e+04 Temperature Pressure (bar) Constr. rmsd 2.94651e+02 -3.14519e+01 1.88924e-04 DD step 8357999 load imb.: force 17.1% Step Time Lambda 8358000 167160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11589e+03 1.23395e+04 2.34307e+01 6.21294e+01 -9.10698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52723e+04 -1.53596e+04 -1.26161e+05 3.10977e+04 -9.50631e+04 Temperature Pressure (bar) Constr. rmsd 2.97465e+02 -1.59414e+01 2.01142e-04 DD step 8358499 load imb.: force 18.8% Step Time Lambda 8358500 167170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99191e+03 1.22839e+04 4.73243e+01 5.53417e+01 -9.16223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47729e+04 -1.52298e+04 -1.26247e+05 3.18148e+04 -9.44317e+04 Temperature Pressure (bar) Constr. rmsd 3.04324e+02 -1.24066e+01 1.96388e-04 DD step 8358999 load imb.: force 19.6% Step Time Lambda 8359000 167180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00059e+03 1.20410e+04 2.30793e+01 5.69793e+01 -9.10211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46200e+04 -1.52782e+04 -1.25798e+05 3.09769e+04 -9.48207e+04 Temperature Pressure (bar) Constr. rmsd 2.96309e+02 -1.62886e+01 1.92499e-04 DD step 8359499 load imb.: force 17.0% Step Time Lambda 8359500 167190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13963e+03 1.21930e+04 2.82605e+01 5.66136e+01 -9.09631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51307e+04 -1.53141e+04 -1.25990e+05 3.17385e+04 -9.42520e+04 Temperature Pressure (bar) Constr. rmsd 3.03594e+02 3.42518e+01 2.05740e-04 DD step 8359999 load imb.: force 21.9% Step Time Lambda 8360000 167200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06817e+03 1.22259e+04 2.39648e+01 6.73057e+01 -9.08648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48163e+04 -1.53560e+04 -1.25652e+05 3.12261e+04 -9.44257e+04 Temperature Pressure (bar) Constr. rmsd 2.98693e+02 1.51150e+01 1.94198e-04 DD step 8360499 load imb.: force 19.4% Step Time Lambda 8360500 167210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95959e+03 1.19511e+04 2.65139e+01 4.16702e+01 -9.09467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38670e+04 -1.52189e+04 -1.25054e+05 3.15586e+04 -9.34951e+04 Temperature Pressure (bar) Constr. rmsd 3.01874e+02 -4.57322e+00 1.98441e-04 DD step 8360999 load imb.: force 16.5% Step Time Lambda 8361000 167220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99256e+03 1.21222e+04 3.18772e+01 5.51487e+01 -9.10738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46519e+04 -1.50720e+04 -1.25596e+05 3.10549e+04 -9.45410e+04 Temperature Pressure (bar) Constr. rmsd 2.97055e+02 2.18270e+01 1.99414e-04 DD step 8361499 load imb.: force 24.4% Step Time Lambda 8361500 167230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99939e+03 1.22701e+04 2.01681e+01 6.73352e+01 -9.09486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49675e+04 -1.53398e+04 -1.25899e+05 3.11362e+04 -9.47628e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 8.75804e-02 1.97435e-04 DD step 8361999 load imb.: force 17.4% Step Time Lambda 8362000 167240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09339e+03 1.23663e+04 2.47269e+01 6.22743e+01 -9.11536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50750e+04 -1.53151e+04 -1.25997e+05 3.15657e+04 -9.44312e+04 Temperature Pressure (bar) Constr. rmsd 3.01941e+02 -2.07694e+01 1.92799e-04 DD step 8362499 load imb.: force 22.4% Step Time Lambda 8362500 167250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92415e+03 1.23757e+04 2.67857e+01 6.90846e+01 -9.15704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53759e+04 -1.51957e+04 -1.26746e+05 3.15351e+04 -9.52111e+04 Temperature Pressure (bar) Constr. rmsd 3.01649e+02 -1.42110e+02 1.94825e-04 DD step 8362999 load imb.: force 18.4% Step Time Lambda 8363000 167260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05193e+03 1.21618e+04 1.76470e+01 6.56310e+01 -9.15617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44099e+04 -1.52368e+04 -1.25911e+05 3.15291e+04 -9.43822e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 6.25710e+01 1.95134e-04 DD step 8363499 load imb.: force 20.9% Step Time Lambda 8363500 167270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07611e+03 1.22291e+04 1.81626e+01 4.80882e+01 -9.10619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46897e+04 -1.52998e+04 -1.25680e+05 3.12735e+04 -9.44065e+04 Temperature Pressure (bar) Constr. rmsd 2.99146e+02 2.77968e+01 1.93068e-04 DD step 8363999 load imb.: force 21.3% Step Time Lambda 8364000 167280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97458e+03 1.24020e+04 2.81530e+01 6.88135e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50528e+04 -1.53505e+04 -1.26087e+05 3.08011e+04 -9.52862e+04 Temperature Pressure (bar) Constr. rmsd 2.94627e+02 -3.38177e+01 1.88647e-04 DD step 8364499 load imb.: force 18.1% Step Time Lambda 8364500 167290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99276e+03 1.21676e+04 2.37208e+01 4.43901e+01 -9.10181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44188e+04 -1.52634e+04 -1.25472e+05 3.15498e+04 -9.39220e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 4.36272e+01 1.93102e-04 DD step 8364999 load imb.: force 19.8% Step Time Lambda 8365000 167300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04497e+03 1.23923e+04 3.37971e+01 5.84096e+01 -9.12295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47923e+04 -1.52979e+04 -1.25790e+05 3.15712e+04 -9.42191e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 7.04863e+01 1.99997e-04 DD step 8365499 load imb.: force 18.4% Step Time Lambda 8365500 167310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12439e+03 1.24712e+04 2.44714e+01 5.55381e+01 -9.06352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52549e+04 -1.52714e+04 -1.25486e+05 3.20802e+04 -9.34056e+04 Temperature Pressure (bar) Constr. rmsd 3.06863e+02 5.49112e+01 1.97060e-04 DD step 8365999 load imb.: force 21.5% Step Time Lambda 8366000 167320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03707e+03 1.22554e+04 1.92699e+01 5.98114e+01 -9.12600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44878e+04 -1.53173e+04 -1.25694e+05 3.13239e+04 -9.43697e+04 Temperature Pressure (bar) Constr. rmsd 2.99629e+02 -7.79899e+01 1.89527e-04 DD step 8366499 load imb.: force 20.0% Step Time Lambda 8366500 167330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14876e+03 1.23507e+04 2.40523e+01 3.98635e+01 -9.11667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54508e+04 -1.54263e+04 -1.26481e+05 3.12490e+04 -9.52315e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 -9.14628e+01 2.03479e-04 DD step 8366999 load imb.: force 20.5% Step Time Lambda 8367000 167340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22934e+03 1.24943e+04 4.39460e+01 5.64079e+01 -9.10914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46059e+04 -1.53688e+04 -1.25242e+05 3.14782e+04 -9.37640e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 -3.25094e+01 1.88979e-04 DD step 8367499 load imb.: force 17.4% Step Time Lambda 8367500 167350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91675e+03 1.22857e+04 2.52931e+01 5.78568e+01 -9.14321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49693e+04 -1.51881e+04 -1.26304e+05 3.14647e+04 -9.48393e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 -2.02713e-01 2.07979e-04 DD step 8367999 load imb.: force 21.7% Step Time Lambda 8368000 167360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08609e+03 1.22245e+04 2.53207e+01 1.11952e+02 -9.04334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46513e+04 -1.53241e+04 -1.24961e+05 3.16795e+04 -9.32815e+04 Temperature Pressure (bar) Constr. rmsd 3.03030e+02 -5.79013e+01 1.99886e-04 DD step 8368499 load imb.: force 19.5% Step Time Lambda 8368500 167370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96231e+03 1.24050e+04 2.52619e+01 5.58304e+01 -9.13809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44988e+04 -1.52619e+04 -1.25693e+05 3.11920e+04 -9.45012e+04 Temperature Pressure (bar) Constr. rmsd 2.98366e+02 -1.81439e+02 1.83951e-04 DD step 8368999 load imb.: force 18.0% Step Time Lambda 8369000 167380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92766e+03 1.23373e+04 2.66327e+01 6.99419e+01 -9.09076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46693e+04 -1.52839e+04 -1.25499e+05 3.12786e+04 -9.42206e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 -1.36479e+01 1.82609e-04 DD step 8369499 load imb.: force 18.7% Step Time Lambda 8369500 167390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99510e+03 1.23718e+04 2.77689e+01 6.28214e+01 -9.11254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48731e+04 -1.51946e+04 -1.25736e+05 3.18213e+04 -9.39143e+04 Temperature Pressure (bar) Constr. rmsd 3.04386e+02 -1.61224e+01 2.01721e-04 DD step 8369999 load imb.: force 22.3% Step Time Lambda 8370000 167400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19730e+03 1.23042e+04 2.49527e+01 7.01746e+01 -9.10938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.53227e+04 -1.25276e+05 3.15870e+04 -9.36891e+04 Temperature Pressure (bar) Constr. rmsd 3.02145e+02 3.91115e+01 1.97913e-04 DD step 8370499 load imb.: force 19.5% Step Time Lambda 8370500 167410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06084e+03 1.23097e+04 1.93226e+01 7.72383e+01 -9.14836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49357e+04 -1.53582e+04 -1.26310e+05 3.12559e+04 -9.50545e+04 Temperature Pressure (bar) Constr. rmsd 2.98978e+02 3.72189e+01 1.89716e-04 DD step 8370999 load imb.: force 22.4% Step Time Lambda 8371000 167420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97822e+03 1.22847e+04 2.36782e+01 5.90236e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49188e+04 -1.53124e+04 -1.26153e+05 3.11941e+04 -9.49587e+04 Temperature Pressure (bar) Constr. rmsd 2.98387e+02 -1.48379e+01 1.94012e-04 DD step 8371499 load imb.: force 20.7% Step Time Lambda 8371500 167430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14430e+03 1.22917e+04 3.14529e+01 5.11512e+01 -9.12941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45134e+04 -1.53284e+04 -1.25617e+05 3.13663e+04 -9.42509e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 -6.62213e+01 1.94143e-04 DD step 8371999 load imb.: force 17.9% Step Time Lambda 8372000 167440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04228e+03 1.23796e+04 2.97752e+01 6.30768e+01 -9.06341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52967e+04 -1.52828e+04 -1.25699e+05 3.11294e+04 -9.45696e+04 Temperature Pressure (bar) Constr. rmsd 2.97768e+02 7.18993e+01 1.89516e-04 DD step 8372499 load imb.: force 18.6% Step Time Lambda 8372500 167450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33717e+03 1.23471e+04 3.51031e+01 4.20174e+01 -9.09473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54682e+04 -1.53286e+04 -1.25983e+05 3.14841e+04 -9.44986e+04 Temperature Pressure (bar) Constr. rmsd 3.01161e+02 5.19960e+01 2.03097e-04 DD step 8372999 load imb.: force 19.0% Step Time Lambda 8373000 167460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82113e+03 1.22106e+04 2.29742e+01 6.19330e+01 -9.09254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43080e+04 -1.50399e+04 -1.25157e+05 3.12325e+04 -9.39242e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 -5.66573e+01 2.07348e-04 DD step 8373499 load imb.: force 21.3% Step Time Lambda 8373500 167470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21337e+03 1.21662e+04 4.17871e+01 6.83883e+01 -9.09018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44480e+04 -1.53169e+04 -1.25177e+05 3.15604e+04 -9.36165e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 -8.73753e+00 2.05241e-04 DD step 8373999 load imb.: force 19.2% Step Time Lambda 8374000 167480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04790e+03 1.22101e+04 3.89822e+01 5.26621e+01 -9.14845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43973e+04 -1.51701e+04 -1.25702e+05 3.11085e+04 -9.45938e+04 Temperature Pressure (bar) Constr. rmsd 2.97568e+02 -5.02944e+01 1.99825e-04 DD step 8374499 load imb.: force 19.0% Step Time Lambda 8374500 167490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00927e+03 1.23195e+04 3.06195e+01 4.96044e+01 -9.10626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46223e+04 -1.52465e+04 -1.25522e+05 3.12668e+04 -9.42555e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 5.64171e+00 1.96542e-04 DD step 8374999 load imb.: force 22.0% Step Time Lambda 8375000 167500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04513e+03 1.22910e+04 2.33043e+01 4.08022e+01 -9.12390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47345e+04 -1.52330e+04 -1.25806e+05 3.14217e+04 -9.43847e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 1.02851e+02 1.94187e-04 DD step 8375499 load imb.: force 20.3% Step Time Lambda 8375500 167510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12692e+03 1.21674e+04 3.26708e+01 4.95008e+01 -9.11961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47748e+04 -1.51329e+04 -1.25727e+05 3.13243e+04 -9.44031e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 -7.12318e+01 1.94878e-04 DD step 8375999 load imb.: force 19.3% Step Time Lambda 8376000 167520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17118e+03 1.21877e+04 2.26070e+01 6.14369e+01 -9.09102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49537e+04 -1.53038e+04 -1.25725e+05 3.09795e+04 -9.47453e+04 Temperature Pressure (bar) Constr. rmsd 2.96334e+02 1.50983e+01 1.79505e-04 DD step 8376499 load imb.: force 20.5% Step Time Lambda 8376500 167530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12019e+03 1.21056e+04 2.56966e+01 4.21814e+01 -9.11748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51855e+04 -1.52269e+04 -1.26293e+05 3.13004e+04 -9.49930e+04 Temperature Pressure (bar) Constr. rmsd 2.99404e+02 9.90866e+01 1.89716e-04 DD step 8376999 load imb.: force 22.8% Step Time Lambda 8377000 167540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11744e+03 1.22989e+04 3.42909e+01 5.03598e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50114e+04 -1.52858e+04 -1.25873e+05 3.13029e+04 -9.45696e+04 Temperature Pressure (bar) Constr. rmsd 2.99428e+02 -4.56900e+00 1.89659e-04 DD step 8377499 load imb.: force 19.7% Step Time Lambda 8377500 167550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12442e+03 1.23430e+04 3.21837e+01 6.31229e+01 -9.08849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52897e+04 -1.53093e+04 -1.25921e+05 3.17568e+04 -9.41645e+04 Temperature Pressure (bar) Constr. rmsd 3.03769e+02 4.55618e+01 2.10703e-04 DD step 8377999 load imb.: force 19.6% Step Time Lambda 8378000 167560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05009e+03 1.22848e+04 5.27666e+01 5.31273e+01 -9.10174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51063e+04 -1.53748e+04 -1.26058e+05 3.12601e+04 -9.47975e+04 Temperature Pressure (bar) Constr. rmsd 2.99019e+02 -8.15441e+00 1.93541e-04 DD step 8378499 load imb.: force 20.0% Step Time Lambda 8378500 167570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00658e+03 1.22624e+04 1.85491e+01 4.31633e+01 -9.10182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43145e+04 -1.53201e+04 -1.25322e+05 3.12260e+04 -9.40962e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 -5.30513e+01 1.88235e-04 DD step 8378999 load imb.: force 22.0% Step Time Lambda 8379000 167580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06696e+03 1.22222e+04 3.08565e+01 4.50874e+01 -9.09106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43919e+04 -1.52286e+04 -1.25166e+05 3.11614e+04 -9.40045e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 6.19463e+01 2.05325e-04 DD step 8379499 load imb.: force 18.5% Step Time Lambda 8379500 167590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17313e+03 1.23653e+04 2.38643e+01 8.41469e+01 -9.14297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47519e+04 -1.52609e+04 -1.25796e+05 3.10993e+04 -9.46969e+04 Temperature Pressure (bar) Constr. rmsd 2.97480e+02 -7.68354e+01 1.96991e-04 DD step 8379999 load imb.: force 23.1% Step Time Lambda 8380000 167600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98222e+03 1.21879e+04 2.81267e+01 6.07448e+01 -9.06399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44777e+04 -1.50870e+04 -1.24946e+05 3.15679e+04 -9.33778e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 -1.06879e+01 2.05470e-04 DD step 8380499 load imb.: force 19.5% Step Time Lambda 8380500 167610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10437e+03 1.20538e+04 2.56743e+01 8.97864e+01 -9.10526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50398e+04 -1.52862e+04 -1.26105e+05 3.15642e+04 -9.45409e+04 Temperature Pressure (bar) Constr. rmsd 3.01927e+02 -5.38154e+00 1.98180e-04 DD step 8380999 load imb.: force 17.8% Step Time Lambda 8381000 167620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08459e+03 1.23569e+04 2.86004e+01 5.43239e+01 -9.10234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53456e+04 -1.53057e+04 -1.26150e+05 3.11828e+04 -9.49675e+04 Temperature Pressure (bar) Constr. rmsd 2.98279e+02 -8.15697e+00 1.99229e-04 DD step 8381499 load imb.: force 18.7% Step Time Lambda 8381500 167630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93380e+03 1.21268e+04 4.16970e+01 5.19811e+01 -9.11494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45032e+04 -1.51190e+04 -1.25617e+05 3.12640e+04 -9.43533e+04 Temperature Pressure (bar) Constr. rmsd 2.99056e+02 3.59637e+01 1.97516e-04 DD step 8381999 load imb.: force 21.7% Step Time Lambda 8382000 167640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04387e+03 1.21840e+04 3.58780e+01 7.15662e+01 -9.11004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47985e+04 -1.51213e+04 -1.25685e+05 3.14070e+04 -9.42778e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 6.09122e+01 1.94292e-04 DD step 8382499 load imb.: force 20.2% Step Time Lambda 8382500 167650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15794e+03 1.22288e+04 2.99859e+01 4.96756e+01 -9.07840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48524e+04 -1.53454e+04 -1.25515e+05 3.14299e+04 -9.40854e+04 Temperature Pressure (bar) Constr. rmsd 3.00642e+02 -1.15125e+02 2.03114e-04 DD step 8382999 load imb.: force 18.5% Step Time Lambda 8383000 167660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29524e+03 1.21494e+04 2.33520e+01 5.09161e+01 -9.06911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47669e+04 -1.52906e+04 -1.25230e+05 3.10235e+04 -9.42062e+04 Temperature Pressure (bar) Constr. rmsd 2.96755e+02 1.31320e+02 1.92680e-04 DD step 8383499 load imb.: force 20.4% Step Time Lambda 8383500 167670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16330e+03 1.23341e+04 2.80939e+01 4.37418e+01 -9.09682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54833e+04 -1.53476e+04 -1.26230e+05 3.12215e+04 -9.50083e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 1.11903e+01 1.81716e-04 DD step 8383999 load imb.: force 19.5% Step Time Lambda 8384000 167680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13762e+03 1.23033e+04 3.78090e+01 4.26741e+01 -9.14205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47677e+04 -1.52405e+04 -1.25907e+05 3.08598e+04 -9.50475e+04 Temperature Pressure (bar) Constr. rmsd 2.95189e+02 -1.42456e+01 2.02978e-04 DD step 8384499 load imb.: force 17.7% Step Time Lambda 8384500 167690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18793e+03 1.22603e+04 3.42864e+01 5.43731e+01 -9.03401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50205e+04 -1.54055e+04 -1.25229e+05 3.12618e+04 -9.39675e+04 Temperature Pressure (bar) Constr. rmsd 2.99034e+02 1.01304e+02 1.98594e-04 DD step 8384999 load imb.: force 17.6% Step Time Lambda 8385000 167700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03585e+03 1.21690e+04 3.53512e+01 6.44282e+01 -9.10618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46572e+04 -1.51917e+04 -1.25606e+05 3.12894e+04 -9.43167e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 -7.77989e+01 1.89057e-04 DD step 8385499 load imb.: force 18.9% Step Time Lambda 8385500 167710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13051e+03 1.24627e+04 1.84369e+01 6.42794e+01 -9.04262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51763e+04 -1.53877e+04 -1.25314e+05 3.15699e+04 -9.37444e+04 Temperature Pressure (bar) Constr. rmsd 3.01982e+02 3.99235e+01 2.00843e-04 DD step 8385999 load imb.: force 17.7% Step Time Lambda 8386000 167720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13476e+03 1.23209e+04 4.47258e+01 4.57169e+01 -9.10806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50166e+04 -1.53357e+04 -1.25887e+05 3.11965e+04 -9.46904e+04 Temperature Pressure (bar) Constr. rmsd 2.98409e+02 -3.44924e+01 1.86497e-04 DD step 8386499 load imb.: force 17.9% Step Time Lambda 8386500 167730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95724e+03 1.23613e+04 3.16338e+01 6.04463e+01 -9.02727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49088e+04 -1.52715e+04 -1.25042e+05 3.12268e+04 -9.38156e+04 Temperature Pressure (bar) Constr. rmsd 2.98700e+02 -1.53017e+01 2.07396e-04 DD step 8386999 load imb.: force 19.9% Step Time Lambda 8387000 167740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94057e+03 1.22187e+04 3.55929e+01 5.11839e+01 -9.09307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40769e+04 -1.51584e+04 -1.24920e+05 3.10048e+04 -9.39152e+04 Temperature Pressure (bar) Constr. rmsd 2.96576e+02 -6.50648e+01 1.74881e-04 DD step 8387499 load imb.: force 19.2% Step Time Lambda 8387500 167750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02994e+03 1.22962e+04 3.83984e+01 5.14314e+01 -9.11605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44499e+04 -1.53172e+04 -1.25512e+05 3.12777e+04 -9.42340e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 -6.30839e+01 1.92024e-04 DD step 8387999 load imb.: force 16.0% Step Time Lambda 8388000 167760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05772e+03 1.20680e+04 3.35945e+01 3.40011e+01 -9.07964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48392e+04 -1.51521e+04 -1.25594e+05 3.14394e+04 -9.41550e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 1.33323e+02 1.96680e-04 DD step 8388499 load imb.: force 18.9% Step Time Lambda 8388500 167770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02673e+03 1.23562e+04 3.93313e+01 5.45149e+01 -9.12025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42677e+04 -1.53100e+04 -1.25303e+05 3.15105e+04 -9.37930e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 4.67237e+01 1.99690e-04 DD step 8388999 load imb.: force 19.4% Step Time Lambda 8389000 167780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09147e+03 1.20399e+04 4.15829e+01 4.76511e+01 -9.08663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42156e+04 -1.51759e+04 -1.25037e+05 3.16279e+04 -9.34093e+04 Temperature Pressure (bar) Constr. rmsd 3.02536e+02 4.01847e+00 1.96993e-04 DD step 8389499 load imb.: force 22.6% Step Time Lambda 8389500 167790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06091e+03 1.22292e+04 3.31720e+01 5.05508e+01 -9.08730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44472e+04 -1.52606e+04 -1.25207e+05 3.13511e+04 -9.38558e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 3.54292e+00 1.89258e-04 DD step 8389999 load imb.: force 17.7% Step Time Lambda 8390000 167800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03840e+03 1.22806e+04 3.07193e+01 5.86353e+01 -9.05524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48854e+04 -1.53214e+04 -1.25351e+05 3.12405e+04 -9.41104e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 7.07938e+01 1.90784e-04 DD step 8390499 load imb.: force 17.6% Step Time Lambda 8390500 167810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07861e+03 1.23066e+04 3.28501e+01 6.27362e+01 -9.12770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44593e+04 -1.52359e+04 -1.25491e+05 3.15562e+04 -9.39353e+04 Temperature Pressure (bar) Constr. rmsd 3.01850e+02 2.57751e+01 2.02641e-04 DD step 8390999 load imb.: force 22.1% Step Time Lambda 8391000 167820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06040e+03 1.23371e+04 3.11515e+01 6.52055e+01 -9.13990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46768e+04 -1.51833e+04 -1.25765e+05 3.15890e+04 -9.41762e+04 Temperature Pressure (bar) Constr. rmsd 3.02164e+02 -3.87658e+01 1.97649e-04 DD step 8391499 load imb.: force 17.0% Step Time Lambda 8391500 167830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23990e+03 1.22174e+04 2.53290e+01 4.98723e+01 -9.12640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48068e+04 -1.51233e+04 -1.25662e+05 3.17328e+04 -9.39288e+04 Temperature Pressure (bar) Constr. rmsd 3.03540e+02 9.46620e+01 1.94742e-04 DD step 8391999 load imb.: force 19.1% Step Time Lambda 8392000 167840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14775e+03 1.23099e+04 3.01983e+01 6.59108e+01 -9.12260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46276e+04 -1.53264e+04 -1.25626e+05 3.19810e+04 -9.36452e+04 Temperature Pressure (bar) Constr. rmsd 3.05914e+02 -4.00109e+01 2.04354e-04 DD step 8392499 load imb.: force 16.1% Step Time Lambda 8392500 167850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08049e+03 1.21840e+04 4.39353e+01 6.04377e+01 -9.06234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50793e+04 -1.53051e+04 -1.25639e+05 3.11502e+04 -9.44887e+04 Temperature Pressure (bar) Constr. rmsd 2.97967e+02 -7.48469e+00 1.95684e-04 DD step 8392999 load imb.: force 17.6% Step Time Lambda 8393000 167860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83013e+03 1.22620e+04 3.55914e+01 5.59146e+01 -9.10907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50329e+04 -1.52253e+04 -1.26165e+05 3.13617e+04 -9.48036e+04 Temperature Pressure (bar) Constr. rmsd 2.99990e+02 6.16159e+01 2.06168e-04 DD step 8393499 load imb.: force 20.3% Step Time Lambda 8393500 167870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06119e+03 1.20420e+04 2.14439e+01 4.69894e+01 -9.11290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45964e+04 -1.51808e+04 -1.25735e+05 3.15995e+04 -9.41350e+04 Temperature Pressure (bar) Constr. rmsd 3.02264e+02 3.61857e+01 1.95165e-04 DD step 8393999 load imb.: force 18.6% Step Time Lambda 8394000 167880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00269e+03 1.24110e+04 1.79444e+01 7.19631e+01 -9.05330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56059e+04 -1.53001e+04 -1.25935e+05 3.15741e+04 -9.43613e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 -4.89132e+01 2.02114e-04 DD step 8394499 load imb.: force 18.2% Step Time Lambda 8394500 167890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23033e+03 1.22107e+04 4.48152e+01 7.91746e+01 -9.10198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46596e+04 -1.52995e+04 -1.25414e+05 3.10379e+04 -9.43760e+04 Temperature Pressure (bar) Constr. rmsd 2.96893e+02 -9.30686e+01 1.93788e-04 DD step 8394999 load imb.: force 20.3% Step Time Lambda 8395000 167900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03063e+03 1.22133e+04 3.31191e+01 7.68018e+01 -9.12571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46184e+04 -1.52551e+04 -1.25777e+05 3.16944e+04 -9.40823e+04 Temperature Pressure (bar) Constr. rmsd 3.03173e+02 4.29842e+01 1.87835e-04 DD step 8395499 load imb.: force 17.6% Step Time Lambda 8395500 167910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24344e+03 1.22409e+04 2.15977e+01 6.02087e+01 -9.16568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44304e+04 -1.52525e+04 -1.25774e+05 3.16311e+04 -9.41424e+04 Temperature Pressure (bar) Constr. rmsd 3.02567e+02 -1.32685e+02 2.00701e-04 DD step 8395999 load imb.: force 17.5% Step Time Lambda 8396000 167920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18693e+03 1.22354e+04 3.60861e+01 7.26867e+01 -9.07611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51300e+04 -1.53248e+04 -1.25685e+05 3.07956e+04 -9.48893e+04 Temperature Pressure (bar) Constr. rmsd 2.94575e+02 4.87750e+01 1.82599e-04 DD step 8396499 load imb.: force 17.0% Step Time Lambda 8396500 167930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03317e+03 1.25399e+04 3.95684e+01 5.00043e+01 -9.11424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49380e+04 -1.53162e+04 -1.25734e+05 3.13971e+04 -9.43368e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 -1.20699e+01 1.94157e-04 DD step 8396999 load imb.: force 18.4% Step Time Lambda 8397000 167940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03582e+03 1.21578e+04 4.24228e+01 6.19605e+01 -9.11351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46215e+04 -1.51772e+04 -1.25636e+05 3.15264e+04 -9.41093e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 -1.26875e+01 1.87616e-04 DD step 8397499 load imb.: force 20.4% Step Time Lambda 8397500 167950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10247e+03 1.24329e+04 4.72428e+01 6.84300e+01 -9.09688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49664e+04 -1.53731e+04 -1.25657e+05 3.11960e+04 -9.44612e+04 Temperature Pressure (bar) Constr. rmsd 2.98405e+02 -5.01097e+01 1.93568e-04 DD step 8397999 load imb.: force 17.8% Step Time Lambda 8398000 167960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07835e+03 1.22712e+04 2.28963e+01 5.01624e+01 -9.09663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51475e+04 -1.52829e+04 -1.25974e+05 3.09427e+04 -9.50314e+04 Temperature Pressure (bar) Constr. rmsd 2.95982e+02 1.08562e+02 1.98663e-04 DD step 8398499 load imb.: force 21.7% Step Time Lambda 8398500 167970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82379e+03 1.20120e+04 3.51032e+01 4.06814e+01 -9.05183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45243e+04 -1.51076e+04 -1.25239e+05 3.11812e+04 -9.40574e+04 Temperature Pressure (bar) Constr. rmsd 2.98264e+02 1.51351e+00 1.89548e-04 DD step 8398999 load imb.: force 19.6% Step Time Lambda 8399000 167980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95309e+03 1.22374e+04 4.84697e+01 1.00131e+02 -9.10885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46336e+04 -1.51716e+04 -1.25555e+05 3.14102e+04 -9.41444e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 3.53012e+01 1.99050e-04 DD step 8399499 load imb.: force 19.3% Step Time Lambda 8399500 167990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21978e+03 1.24503e+04 3.77263e+01 5.52785e+01 -9.10997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45172e+04 -1.52945e+04 -1.25148e+05 3.17796e+04 -9.33688e+04 Temperature Pressure (bar) Constr. rmsd 3.03987e+02 -2.79060e+01 2.00682e-04 DD step 8399999 load imb.: force 20.5% Step Time Lambda 8400000 168000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95568e+03 1.22419e+04 3.48729e+01 5.90575e+01 -9.09493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49566e+04 -1.51917e+04 -1.25806e+05 3.13419e+04 -9.44642e+04 Temperature Pressure (bar) Constr. rmsd 2.99800e+02 4.97671e+01 1.97140e-04 DD step 8400499 load imb.: force 19.9% Step Time Lambda 8400500 168010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94250e+03 1.21420e+04 2.66752e+01 4.21438e+01 -9.10452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42957e+04 -1.52203e+04 -1.25408e+05 3.18458e+04 -9.35620e+04 Temperature Pressure (bar) Constr. rmsd 3.04621e+02 -9.14580e+01 2.00543e-04 DD step 8400999 load imb.: force 18.5% Step Time Lambda 8401000 168020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09303e+03 1.22788e+04 3.00185e+01 7.02054e+01 -9.08841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55393e+04 -1.52797e+04 -1.26231e+05 3.18197e+04 -9.44114e+04 Temperature Pressure (bar) Constr. rmsd 3.04371e+02 -2.37150e+01 1.90424e-04 DD step 8401499 load imb.: force 19.4% Step Time Lambda 8401500 168030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13721e+03 1.24742e+04 3.79673e+01 8.75965e+01 -9.07532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56847e+04 -1.53509e+04 -1.26052e+05 3.14802e+04 -9.45716e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 5.28594e+01 2.00626e-04 DD step 8401999 load imb.: force 21.6% Step Time Lambda 8402000 168040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22865e+03 1.26241e+04 1.86212e+01 5.77563e+01 -9.10369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49070e+04 -1.54488e+04 -1.25464e+05 3.17643e+04 -9.36993e+04 Temperature Pressure (bar) Constr. rmsd 3.03841e+02 -6.68715e+01 2.01439e-04 DD step 8402499 load imb.: force 19.2% Step Time Lambda 8402500 168050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97438e+03 1.23078e+04 4.21556e+01 5.50436e+01 -9.12618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44962e+04 -1.50578e+04 -1.25436e+05 3.12913e+04 -9.41452e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 -8.55930e+01 1.97641e-04 DD step 8402999 load imb.: force 20.2% Step Time Lambda 8403000 168060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20786e+03 1.20835e+04 2.20336e+01 6.83029e+01 -9.13131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45771e+04 -1.52913e+04 -1.25800e+05 3.11830e+04 -9.46168e+04 Temperature Pressure (bar) Constr. rmsd 2.98280e+02 -1.14471e+02 1.87189e-04 DD step 8403499 load imb.: force 21.9% Step Time Lambda 8403500 168070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94473e+03 1.22674e+04 2.23187e+01 4.66408e+01 -9.11624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50128e+04 -1.52088e+04 -1.26103e+05 3.10571e+04 -9.50459e+04 Temperature Pressure (bar) Constr. rmsd 2.97076e+02 -5.58507e+01 1.87666e-04 DD step 8403999 load imb.: force 20.0% Step Time Lambda 8404000 168080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98135e+03 1.22581e+04 1.84088e+01 4.31956e+01 -9.13438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47845e+04 -1.52408e+04 -1.26068e+05 3.14693e+04 -9.45989e+04 Temperature Pressure (bar) Constr. rmsd 3.01019e+02 4.43607e+01 1.93900e-04 DD step 8404499 load imb.: force 18.2% Step Time Lambda 8404500 168090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31894e+03 1.25168e+04 2.99429e+01 6.08836e+01 -9.12301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53038e+04 -1.54950e+04 -1.26102e+05 3.14146e+04 -9.46878e+04 Temperature Pressure (bar) Constr. rmsd 3.00496e+02 -2.27885e+01 2.00881e-04 DD step 8404999 load imb.: force 17.0% Step Time Lambda 8405000 168100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10108e+03 1.21708e+04 2.45506e+01 6.57344e+01 -9.13882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47977e+04 -1.52703e+04 -1.26094e+05 3.13808e+04 -9.47133e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 -8.23115e+01 1.83683e-04 DD step 8405499 load imb.: force 15.9% Step Time Lambda 8405500 168110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13694e+03 1.23193e+04 5.27375e+01 5.54367e+01 -9.14255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51295e+04 -1.52074e+04 -1.26198e+05 3.12550e+04 -9.49431e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 -3.66411e+01 1.92788e-04 DD step 8405999 load imb.: force 18.7% Step Time Lambda 8406000 168120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14602e+03 1.22969e+04 4.64049e+01 7.67664e+01 -9.08775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42322e+04 -1.52711e+04 -1.24815e+05 3.17180e+04 -9.30967e+04 Temperature Pressure (bar) Constr. rmsd 3.03398e+02 -5.67601e+01 1.95844e-04 DD step 8406499 load imb.: force 18.0% Step Time Lambda 8406500 168130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30448e+03 1.22365e+04 2.67371e+01 6.70901e+01 -9.14553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37586e+04 -1.52638e+04 -1.24843e+05 3.13406e+04 -9.35022e+04 Temperature Pressure (bar) Constr. rmsd 2.99788e+02 -1.27739e+02 2.03001e-04 DD step 8406999 load imb.: force 24.0% Step Time Lambda 8407000 168140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16236e+03 1.21195e+04 2.93361e+01 6.77397e+01 -9.01610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53291e+04 -1.52667e+04 -1.25378e+05 3.09547e+04 -9.44232e+04 Temperature Pressure (bar) Constr. rmsd 2.96097e+02 -1.21742e+01 1.84488e-04 DD step 8407499 load imb.: force 18.9% Step Time Lambda 8407500 168150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98196e+03 1.21178e+04 4.87189e+01 4.24684e+01 -9.09258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40318e+04 -1.51920e+04 -1.24959e+05 3.13099e+04 -9.36487e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 -4.07677e+01 1.81999e-04 DD step 8407999 load imb.: force 21.3% Step Time Lambda 8408000 168160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35489e+03 1.22549e+04 2.25334e+01 6.71377e+01 -9.09925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50785e+04 -1.54545e+04 -1.25826e+05 3.12642e+04 -9.45618e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 9.57519e+01 1.89792e-04 DD step 8408499 load imb.: force 21.4% Step Time Lambda 8408500 168170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04408e+03 1.22099e+04 3.80480e+01 4.39541e+01 -9.12929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41009e+04 -1.51928e+04 -1.25251e+05 3.12436e+04 -9.40069e+04 Temperature Pressure (bar) Constr. rmsd 2.98860e+02 -1.30057e+02 1.92585e-04 DD step 8408999 load imb.: force 18.8% Step Time Lambda 8409000 168180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01628e+03 1.24235e+04 4.74637e+01 3.31328e+01 -9.10613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45695e+04 -1.54818e+04 -1.25592e+05 3.12198e+04 -9.43725e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 -2.98269e+01 2.01152e-04 DD step 8409499 load imb.: force 20.1% Step Time Lambda 8409500 168190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02552e+03 1.22318e+04 3.72383e+01 5.72097e+01 -9.09337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53802e+04 -1.52601e+04 -1.26222e+05 3.06329e+04 -9.55894e+04 Temperature Pressure (bar) Constr. rmsd 2.93018e+02 2.59050e+01 1.83110e-04 DD step 8409999 load imb.: force 21.5% Step Time Lambda 8410000 168200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02816e+03 1.21591e+04 3.58293e+01 4.80787e+01 -9.11379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43777e+04 -1.52246e+04 -1.25469e+05 3.16002e+04 -9.38687e+04 Temperature Pressure (bar) Constr. rmsd 3.02272e+02 -2.93417e+01 2.06120e-04 DD step 8410499 load imb.: force 20.9% Step Time Lambda 8410500 168210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92150e+03 1.22606e+04 3.36067e+01 7.09730e+01 -9.11259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50939e+04 -1.53329e+04 -1.26266e+05 3.13762e+04 -9.48899e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 4.75400e+01 1.90383e-04 DD step 8410999 load imb.: force 19.2% Step Time Lambda 8411000 168220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08458e+03 1.22273e+04 3.33691e+01 5.36803e+01 -9.05491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49112e+04 -1.52374e+04 -1.25299e+05 3.10747e+04 -9.42240e+04 Temperature Pressure (bar) Constr. rmsd 2.97245e+02 -4.90308e+01 2.02526e-04 DD step 8411499 load imb.: force 18.0% Step Time Lambda 8411500 168230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99134e+03 1.24073e+04 3.81272e+01 5.13693e+01 -9.11736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55234e+04 -1.54519e+04 -1.26661e+05 3.13576e+04 -9.53032e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 -2.89617e+01 1.88828e-04 DD step 8411999 load imb.: force 17.3% Step Time Lambda 8412000 168240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91455e+03 1.21696e+04 2.24999e+01 8.12561e+01 -9.19972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41382e+04 -1.51285e+04 -1.26076e+05 3.12218e+04 -9.48543e+04 Temperature Pressure (bar) Constr. rmsd 2.98651e+02 -6.45147e+00 1.92158e-04 DD step 8412499 load imb.: force 19.5% Step Time Lambda 8412500 168250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03686e+03 1.20303e+04 3.18137e+01 5.45980e+01 -9.17107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47356e+04 -1.51858e+04 -1.26479e+05 3.13237e+04 -9.51550e+04 Temperature Pressure (bar) Constr. rmsd 2.99626e+02 1.57856e+01 2.01250e-04 DD step 8412999 load imb.: force 22.8% Step Time Lambda 8413000 168260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89340e+03 1.24673e+04 4.75629e+01 7.07415e+01 -9.15395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51878e+04 -1.53507e+04 -1.26599e+05 3.08019e+04 -9.57971e+04 Temperature Pressure (bar) Constr. rmsd 2.94635e+02 3.45207e+00 1.95779e-04 DD step 8413499 load imb.: force 18.4% Step Time Lambda 8413500 168270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20479e+03 1.23025e+04 2.80603e+01 6.37885e+01 -9.11039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47751e+04 -1.53955e+04 -1.25675e+05 3.10706e+04 -9.46048e+04 Temperature Pressure (bar) Constr. rmsd 2.97205e+02 -4.09031e+01 1.88991e-04 DD step 8413999 load imb.: force 19.4% Step Time Lambda 8414000 168280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97075e+03 1.21148e+04 3.75768e+01 6.49265e+01 -9.09948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38662e+04 -1.52161e+04 -1.24889e+05 3.13743e+04 -9.35148e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 6.22669e+01 1.97257e-04 DD step 8414499 load imb.: force 20.1% Step Time Lambda 8414500 168290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88066e+03 1.22841e+04 2.52081e+01 6.29890e+01 -9.07570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42864e+04 -1.53239e+04 -1.25114e+05 3.12609e+04 -9.38535e+04 Temperature Pressure (bar) Constr. rmsd 2.99026e+02 -4.01563e+01 1.97063e-04 DD step 8414999 load imb.: force 18.9% Step Time Lambda 8415000 168300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94345e+03 1.21125e+04 3.15485e+01 6.15493e+01 -9.08622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47093e+04 -1.52185e+04 -1.25641e+05 3.14178e+04 -9.42233e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 1.13788e+02 1.85558e-04 DD step 8415499 load imb.: force 19.7% Step Time Lambda 8415500 168310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07757e+03 1.19780e+04 1.75625e+01 5.08868e+01 -9.08690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41480e+04 -1.52482e+04 -1.25141e+05 3.09813e+04 -9.41599e+04 Temperature Pressure (bar) Constr. rmsd 2.96351e+02 2.49194e+01 1.84560e-04 DD step 8415999 load imb.: force 19.7% Step Time Lambda 8416000 168320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95919e+03 1.22089e+04 2.07839e+01 5.32155e+01 -9.11155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46073e+04 -1.52054e+04 -1.25686e+05 3.14043e+04 -9.42818e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 -6.27257e+01 1.95883e-04 DD step 8416499 load imb.: force 19.5% Step Time Lambda 8416500 168330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95333e+03 1.20037e+04 1.46343e+01 6.11961e+01 -9.13420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41532e+04 -1.50593e+04 -1.25522e+05 3.11989e+04 -9.43227e+04 Temperature Pressure (bar) Constr. rmsd 2.98433e+02 -3.72540e+01 1.93307e-04 DD step 8416999 load imb.: force 19.9% Step Time Lambda 8417000 168340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92965e+03 1.23912e+04 2.82889e+01 8.41183e+01 -9.04052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54746e+04 -1.53447e+04 -1.25791e+05 3.14841e+04 -9.43071e+04 Temperature Pressure (bar) Constr. rmsd 3.01161e+02 7.48052e+01 2.11754e-04 DD step 8417499 load imb.: force 20.0% Step Time Lambda 8417500 168350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06860e+03 1.22247e+04 4.72220e+01 8.41440e+01 -9.10064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45481e+04 -1.53188e+04 -1.25449e+05 3.17049e+04 -9.37438e+04 Temperature Pressure (bar) Constr. rmsd 3.03273e+02 -4.56743e+01 1.98125e-04 DD step 8417999 load imb.: force 18.2% Step Time Lambda 8418000 168360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15614e+03 1.25875e+04 3.33057e+01 8.01696e+01 -9.13343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54794e+04 -1.53605e+04 -1.26317e+05 3.11316e+04 -9.51855e+04 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 -7.78392e+01 1.86843e-04 DD step 8418499 load imb.: force 19.1% Step Time Lambda 8418500 168370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88842e+03 1.22020e+04 3.89220e+01 3.71236e+01 -9.09203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47715e+04 -1.52675e+04 -1.25793e+05 3.16571e+04 -9.41357e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 7.71029e+01 1.92735e-04 DD step 8418999 load imb.: force 23.8% Step Time Lambda 8419000 168380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02260e+03 1.23733e+04 2.96148e+01 5.01853e+01 -9.09133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54219e+04 -1.54213e+04 -1.26281e+05 3.10023e+04 -9.52785e+04 Temperature Pressure (bar) Constr. rmsd 2.96552e+02 -1.64144e+01 1.93280e-04 DD step 8419499 load imb.: force 21.6% Step Time Lambda 8419500 168390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08073e+03 1.20895e+04 2.71974e+01 6.50459e+01 -9.08715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46321e+04 -1.50867e+04 -1.25328e+05 3.09038e+04 -9.44240e+04 Temperature Pressure (bar) Constr. rmsd 2.95610e+02 -9.66425e+01 1.98001e-04 DD step 8419999 load imb.: force 17.6% Step Time Lambda 8420000 168400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03169e+03 1.23926e+04 3.75602e+01 6.68619e+01 -9.15100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48866e+04 -1.52328e+04 -1.26101e+05 3.16633e+04 -9.44373e+04 Temperature Pressure (bar) Constr. rmsd 3.02875e+02 -2.59714e+01 2.03406e-04 DD step 8420499 load imb.: force 18.1% Step Time Lambda 8420500 168410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94945e+03 1.25254e+04 2.45749e+01 6.33409e+01 -9.12031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54356e+04 -1.55430e+04 -1.26619e+05 3.08661e+04 -9.57528e+04 Temperature Pressure (bar) Constr. rmsd 2.95249e+02 -2.92408e+01 1.83867e-04 DD step 8420999 load imb.: force 17.3% Step Time Lambda 8421000 168420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09708e+03 1.22365e+04 2.67181e+01 5.51644e+01 -9.14546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49168e+04 -1.52004e+04 -1.26156e+05 3.08806e+04 -9.52758e+04 Temperature Pressure (bar) Constr. rmsd 2.95388e+02 -3.19474e+00 1.94843e-04 DD step 8421499 load imb.: force 22.8% Step Time Lambda 8421500 168430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98004e+03 1.22764e+04 4.82856e+01 8.09894e+01 -9.12165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50562e+04 -1.52718e+04 -1.26159e+05 3.17221e+04 -9.44367e+04 Temperature Pressure (bar) Constr. rmsd 3.03437e+02 4.87798e+01 1.93478e-04 DD step 8421999 load imb.: force 19.3% Step Time Lambda 8422000 168440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10703e+03 1.22756e+04 2.02574e+01 5.92122e+01 -9.13625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50082e+04 -1.52926e+04 -1.26201e+05 3.10865e+04 -9.51147e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 -5.10651e+01 2.06129e-04 DD step 8422499 load imb.: force 20.5% Step Time Lambda 8422500 168450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05692e+03 1.22615e+04 3.62448e+01 5.53198e+01 -9.11732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44984e+04 -1.52546e+04 -1.25516e+05 3.20658e+04 -9.34505e+04 Temperature Pressure (bar) Constr. rmsd 3.06724e+02 -7.61735e+00 1.82175e-04 DD step 8422999 load imb.: force 18.2% Step Time Lambda 8423000 168460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07206e+03 1.23842e+04 4.72362e+01 6.90908e+01 -9.08176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51175e+04 -1.54189e+04 -1.25782e+05 3.10679e+04 -9.47136e+04 Temperature Pressure (bar) Constr. rmsd 2.97179e+02 5.27628e+00 1.90707e-04 DD step 8423499 load imb.: force 19.7% Step Time Lambda 8423500 168470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05816e+03 1.23827e+04 3.28942e+01 7.70508e+01 -9.07932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49956e+04 -1.53366e+04 -1.25575e+05 3.13494e+04 -9.42252e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 3.42030e+01 2.06126e-04 DD step 8423999 load imb.: force 20.2% Step Time Lambda 8424000 168480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07742e+03 1.21128e+04 4.70289e+01 5.91856e+01 -9.09493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49616e+04 -1.51162e+04 -1.25731e+05 3.18762e+04 -9.38544e+04 Temperature Pressure (bar) Constr. rmsd 3.04911e+02 6.68620e+01 1.90663e-04 DD step 8424499 load imb.: force 20.4% Step Time Lambda 8424500 168490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93810e+03 1.21979e+04 5.20964e+01 4.31302e+01 -9.09015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49027e+04 -1.53491e+04 -1.25922e+05 3.16708e+04 -9.42514e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 1.26323e+02 2.05018e-04 DD step 8424999 load imb.: force 17.2% Step Time Lambda 8425000 168500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21054e+03 1.23459e+04 2.89010e+01 8.61306e+01 -9.10290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55225e+04 -1.54087e+04 -1.26289e+05 3.17053e+04 -9.45834e+04 Temperature Pressure (bar) Constr. rmsd 3.03277e+02 4.85817e+01 1.96623e-04 DD step 8425499 load imb.: force 22.8% Step Time Lambda 8425500 168510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91321e+03 1.24175e+04 3.05119e+01 3.75112e+01 -9.09178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53104e+04 -1.53470e+04 -1.26177e+05 3.13878e+04 -9.47887e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 -1.84059e+01 1.94206e-04 DD step 8425999 load imb.: force 17.2% Step Time Lambda 8426000 168520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84113e+03 1.21583e+04 3.79210e+01 6.91800e+01 -9.09319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50103e+04 -1.51469e+04 -1.25983e+05 3.15316e+04 -9.44510e+04 Temperature Pressure (bar) Constr. rmsd 3.01615e+02 7.30692e+01 1.97781e-04 DD step 8426499 load imb.: force 17.4% Step Time Lambda 8426500 168530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09943e+03 1.21523e+04 2.27275e+01 6.19980e+01 -9.09839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48477e+04 -1.51353e+04 -1.25630e+05 3.17294e+04 -9.39010e+04 Temperature Pressure (bar) Constr. rmsd 3.03507e+02 5.30028e+01 1.92214e-04 DD step 8426999 load imb.: force 19.7% Step Time Lambda 8427000 168540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96817e+03 1.23694e+04 2.95133e+01 6.31280e+01 -9.10605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51315e+04 -1.53457e+04 -1.26107e+05 3.13520e+04 -9.47554e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 5.43446e+01 2.09692e-04 DD step 8427499 load imb.: force 19.8% Step Time Lambda 8427500 168550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23376e+03 1.20745e+04 2.34554e+01 6.70112e+01 -9.19003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47878e+04 -1.52332e+04 -1.26523e+05 3.14265e+04 -9.50961e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 6.28298e+01 2.01373e-04 DD step 8427999 load imb.: force 18.9% Step Time Lambda 8428000 168560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11516e+03 1.23092e+04 2.65098e+01 6.18998e+01 -9.13515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43483e+04 -1.51458e+04 -1.25333e+05 3.13937e+04 -9.39392e+04 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 -5.94208e+01 2.04382e-04 DD step 8428499 load imb.: force 21.0% Step Time Lambda 8428500 168570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99015e+03 1.22884e+04 3.36270e+01 7.26160e+01 -9.09198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44493e+04 -1.52771e+04 -1.25261e+05 3.14715e+04 -9.37899e+04 Temperature Pressure (bar) Constr. rmsd 3.01040e+02 -4.47001e+01 2.01707e-04 DD step 8428999 load imb.: force 19.0% Step Time Lambda 8429000 168580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17348e+03 1.23540e+04 2.03098e+01 5.77571e+01 -9.12466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51192e+04 -1.53421e+04 -1.26102e+05 3.10734e+04 -9.50290e+04 Temperature Pressure (bar) Constr. rmsd 2.97232e+02 -2.75803e+01 1.94021e-04 DD step 8429499 load imb.: force 18.2% Step Time Lambda 8429500 168590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05891e+03 1.19998e+04 3.55547e+01 4.92586e+01 -9.13297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46060e+04 -1.52619e+04 -1.26054e+05 3.10229e+04 -9.50312e+04 Temperature Pressure (bar) Constr. rmsd 2.96749e+02 1.60553e+01 1.92488e-04 DD step 8429999 load imb.: force 17.5% Step Time Lambda 8430000 168600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08420e+03 1.21350e+04 3.28338e+01 6.98459e+01 -9.09595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44404e+04 -1.51665e+04 -1.25245e+05 3.08877e+04 -9.43569e+04 Temperature Pressure (bar) Constr. rmsd 2.95456e+02 -1.79862e+01 1.85294e-04 DD step 8430499 load imb.: force 20.8% Step Time Lambda 8430500 168610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89278e+03 1.24237e+04 2.77369e+01 4.79680e+01 -9.06429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54137e+04 -1.54094e+04 -1.26074e+05 3.11061e+04 -9.49677e+04 Temperature Pressure (bar) Constr. rmsd 2.97545e+02 -5.25181e+01 1.96769e-04 DD step 8430999 load imb.: force 20.5% Step Time Lambda 8431000 168620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79203e+03 1.24387e+04 3.17612e+01 7.67924e+01 -9.07420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47108e+04 -1.52998e+04 -1.25413e+05 3.14363e+04 -9.39770e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 -4.99392e+01 1.97302e-04 DD step 8431499 load imb.: force 17.5% Step Time Lambda 8431500 168630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07447e+03 1.20355e+04 3.79113e+01 5.84956e+01 -9.11231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46757e+04 -1.52609e+04 -1.25853e+05 3.09566e+04 -9.48969e+04 Temperature Pressure (bar) Constr. rmsd 2.96115e+02 -2.54462e+01 1.88485e-04 DD step 8431999 load imb.: force 17.9% Step Time Lambda 8432000 168640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98676e+03 1.24232e+04 2.39481e+01 6.72733e+01 -9.14190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49515e+04 -1.53321e+04 -1.26201e+05 3.15442e+04 -9.46573e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 -8.09528e+01 1.81967e-04 DD step 8432499 load imb.: force 20.0% Step Time Lambda 8432500 168650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15821e+03 1.23943e+04 3.90852e+01 7.52159e+01 -9.15022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51431e+04 -1.54258e+04 -1.26404e+05 3.13926e+04 -9.50116e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 -3.15606e+01 2.01069e-04 DD step 8432999 load imb.: force 18.9% Step Time Lambda 8433000 168660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26296e+03 1.21783e+04 2.29897e+01 5.50239e+01 -9.05754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48243e+04 -1.54344e+04 -1.25315e+05 3.13233e+04 -9.39916e+04 Temperature Pressure (bar) Constr. rmsd 2.99622e+02 2.71303e+01 1.92120e-04 DD step 8433499 load imb.: force 20.6% Step Time Lambda 8433500 168670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14635e+03 1.21570e+04 1.67275e+01 7.09059e+01 -9.10844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43735e+04 -1.53468e+04 -1.25414e+05 3.14783e+04 -9.39353e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 1.32166e+01 1.78976e-04 DD step 8433999 load imb.: force 20.0% Step Time Lambda 8434000 168680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18670e+03 1.20682e+04 3.54807e+01 5.56543e+01 -9.13103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43317e+04 -1.52049e+04 -1.25501e+05 3.13141e+04 -9.41867e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 6.95835e+01 2.07260e-04 DD step 8434499 load imb.: force 19.1% Step Time Lambda 8434500 168690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22589e+03 1.21965e+04 3.31863e+01 6.27397e+01 -9.07680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49047e+04 -1.53553e+04 -1.25510e+05 3.16782e+04 -9.38315e+04 Temperature Pressure (bar) Constr. rmsd 3.03018e+02 -4.20739e+01 2.00715e-04 DD step 8434999 load imb.: force 20.5% Step Time Lambda 8435000 168700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16787e+03 1.21098e+04 2.92850e+01 8.63336e+01 -9.10103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46632e+04 -1.53240e+04 -1.25604e+05 3.17817e+04 -9.38226e+04 Temperature Pressure (bar) Constr. rmsd 3.04007e+02 -6.21447e+01 1.94665e-04 DD step 8435499 load imb.: force 17.6% Step Time Lambda 8435500 168710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10379e+03 1.22441e+04 3.97988e+01 5.85710e+01 -9.10348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48368e+04 -1.54626e+04 -1.25888e+05 3.13283e+04 -9.45598e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 1.62363e+01 1.98648e-04 DD step 8435999 load imb.: force 21.4% Step Time Lambda 8436000 168720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06435e+03 1.23456e+04 1.28717e+01 6.40712e+01 -9.13333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46279e+04 -1.53763e+04 -1.25851e+05 3.16601e+04 -9.41905e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 -1.22118e+02 1.91632e-04 DD step 8436499 load imb.: force 21.6% Step Time Lambda 8436500 168730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99996e+03 1.21831e+04 3.10557e+01 8.83910e+01 -9.06136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48451e+04 -1.52855e+04 -1.25442e+05 3.13159e+04 -9.41258e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 2.94769e+00 1.96665e-04 DD step 8436999 load imb.: force 18.6% Step Time Lambda 8437000 168740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11858e+03 1.20521e+04 2.00827e+01 6.63173e+01 -9.10911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44944e+04 -1.51413e+04 -1.25470e+05 3.15380e+04 -9.39317e+04 Temperature Pressure (bar) Constr. rmsd 3.01677e+02 -3.37383e+01 1.90182e-04 DD step 8437499 load imb.: force 19.5% Step Time Lambda 8437500 168750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24556e+03 1.22894e+04 2.56229e+01 7.01715e+01 -9.07239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50039e+04 -1.53732e+04 -1.25470e+05 3.16906e+04 -9.37797e+04 Temperature Pressure (bar) Constr. rmsd 3.03136e+02 -1.12744e+01 1.95095e-04 DD step 8437999 load imb.: force 21.2% Step Time Lambda 8438000 168760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14180e+03 1.22787e+04 5.45327e+01 6.32253e+01 -9.10643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43719e+04 -1.52703e+04 -1.25168e+05 3.08573e+04 -9.43109e+04 Temperature Pressure (bar) Constr. rmsd 2.95165e+02 2.14208e+01 1.83917e-04 DD step 8438499 load imb.: force 21.4% Step Time Lambda 8438500 168770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96375e+03 1.22894e+04 4.20882e+01 7.84094e+01 -9.07028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51544e+04 -1.51619e+04 -1.25646e+05 3.11883e+04 -9.44572e+04 Temperature Pressure (bar) Constr. rmsd 2.98331e+02 5.27127e+01 1.90861e-04 DD step 8438999 load imb.: force 20.1% Step Time Lambda 8439000 168780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09572e+03 1.21977e+04 3.19135e+01 7.10245e+01 -9.09431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51529e+04 -1.53487e+04 -1.26048e+05 3.08383e+04 -9.52101e+04 Temperature Pressure (bar) Constr. rmsd 2.94983e+02 3.14761e+01 1.87990e-04 DD step 8439499 load imb.: force 23.1% Step Time Lambda 8439500 168790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04128e+03 1.23032e+04 5.24496e+01 8.97192e+01 -9.08538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51773e+04 -1.51864e+04 -1.25731e+05 3.14099e+04 -9.43210e+04 Temperature Pressure (bar) Constr. rmsd 3.00451e+02 4.92105e+01 1.96160e-04 DD step 8439999 load imb.: force 16.7% Step Time Lambda 8440000 168800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88474e+03 1.20851e+04 4.58751e+01 9.08987e+01 -9.11755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44742e+04 -1.51500e+04 -1.25693e+05 3.17151e+04 -9.39780e+04 Temperature Pressure (bar) Constr. rmsd 3.03370e+02 4.02350e+00 1.91094e-04 DD step 8440499 load imb.: force 16.7% Step Time Lambda 8440500 168810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06558e+03 1.21902e+04 3.92694e+01 4.81596e+01 -9.04883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45576e+04 -1.53583e+04 -1.25061e+05 3.21209e+04 -9.29401e+04 Temperature Pressure (bar) Constr. rmsd 3.07252e+02 -3.91227e+01 2.02846e-04 DD step 8440999 load imb.: force 20.2% Step Time Lambda 8441000 168820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94114e+03 1.22241e+04 2.53497e+01 6.38111e+01 -9.05923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48634e+04 -1.52138e+04 -1.25415e+05 3.10301e+04 -9.43851e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 1.07769e+02 1.90772e-04 DD step 8441499 load imb.: force 18.9% Step Time Lambda 8441500 168830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17571e+03 1.22229e+04 3.02050e+01 8.56158e+01 -9.10190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52143e+04 -1.52909e+04 -1.26010e+05 3.18627e+04 -9.41470e+04 Temperature Pressure (bar) Constr. rmsd 3.04782e+02 -1.93976e+00 2.01437e-04 DD step 8441999 load imb.: force 19.4% Step Time Lambda 8442000 168840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97810e+03 1.24670e+04 6.81314e+01 6.31734e+01 -9.06490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54155e+04 -1.52553e+04 -1.25743e+05 3.09975e+04 -9.47458e+04 Temperature Pressure (bar) Constr. rmsd 2.96506e+02 -9.09163e+00 2.01080e-04 DD step 8442499 load imb.: force 20.8% Step Time Lambda 8442500 168850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07355e+03 1.22578e+04 2.85628e+01 6.08958e+01 -9.09783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48900e+04 -1.52982e+04 -1.25746e+05 3.14786e+04 -9.42672e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 -9.49254e+01 1.92494e-04 DD step 8442999 load imb.: force 18.8% Step Time Lambda 8443000 168860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11964e+03 1.22954e+04 2.91450e+01 6.60285e+01 -9.12102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53288e+04 -1.53516e+04 -1.26380e+05 3.13658e+04 -9.50146e+04 Temperature Pressure (bar) Constr. rmsd 3.00029e+02 -1.40721e+01 1.89967e-04 DD step 8443499 load imb.: force 19.9% Step Time Lambda 8443500 168870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15449e+03 1.25032e+04 3.17170e+01 6.83759e+01 -9.13026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52986e+04 -1.53402e+04 -1.26184e+05 3.13074e+04 -9.48762e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 7.70870e+01 1.95273e-04 DD step 8443999 load imb.: force 19.0% Step Time Lambda 8444000 168880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13973e+03 1.25007e+04 1.99962e+01 4.93847e+01 -9.10192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50072e+04 -1.54343e+04 -1.25751e+05 3.13089e+04 -9.44420e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 -1.10549e+02 1.96333e-04 DD step 8444499 load imb.: force 22.0% Step Time Lambda 8444500 168890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07009e+03 1.21742e+04 3.69386e+01 6.36020e+01 -9.09412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44827e+04 -1.52887e+04 -1.25368e+05 3.09932e+04 -9.43746e+04 Temperature Pressure (bar) Constr. rmsd 2.96465e+02 -1.12384e+02 1.95014e-04 DD step 8444999 load imb.: force 19.4% Step Time Lambda 8445000 168900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07945e+03 1.22653e+04 2.15925e+01 3.43540e+01 -9.10570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49537e+04 -1.53378e+04 -1.25948e+05 3.18767e+04 -9.40711e+04 Temperature Pressure (bar) Constr. rmsd 3.04916e+02 4.51474e+01 1.87858e-04 DD step 8445499 load imb.: force 19.7% Step Time Lambda 8445500 168910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08694e+03 1.22213e+04 2.85794e+01 6.97372e+01 -9.13301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52575e+04 -1.52940e+04 -1.26475e+05 3.13903e+04 -9.50846e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 3.58647e+01 2.05389e-04 DD step 8445999 load imb.: force 22.0% Step Time Lambda 8446000 168920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98382e+03 1.22619e+04 3.12393e+01 7.13725e+01 -9.07483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48952e+04 -1.51121e+04 -1.25407e+05 3.11918e+04 -9.42154e+04 Temperature Pressure (bar) Constr. rmsd 2.98365e+02 -2.47163e+01 1.83807e-04 DD step 8446499 load imb.: force 17.1% Step Time Lambda 8446500 168930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11844e+03 1.23233e+04 4.38327e+01 6.79100e+01 -9.07922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56102e+04 -1.53633e+04 -1.26212e+05 3.18243e+04 -9.43880e+04 Temperature Pressure (bar) Constr. rmsd 3.04415e+02 8.91437e+01 2.02103e-04 DD step 8446999 load imb.: force 17.5% Step Time Lambda 8447000 168940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01909e+03 1.22237e+04 4.97025e+01 7.53409e+01 -9.12833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44140e+04 -1.53164e+04 -1.25646e+05 3.14729e+04 -9.41730e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 -1.03715e+01 2.05031e-04 DD step 8447499 load imb.: force 20.6% Step Time Lambda 8447500 168950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99294e+03 1.20493e+04 3.11079e+01 6.02691e+01 -9.13758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50327e+04 -1.52686e+04 -1.26543e+05 3.09654e+04 -9.55781e+04 Temperature Pressure (bar) Constr. rmsd 2.96199e+02 9.09826e-01 1.83095e-04 DD step 8447999 load imb.: force 17.7% Step Time Lambda 8448000 168960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93427e+03 1.24064e+04 3.12770e+01 5.10181e+01 -9.09913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52121e+04 -1.52567e+04 -1.26037e+05 3.10015e+04 -9.50357e+04 Temperature Pressure (bar) Constr. rmsd 2.96544e+02 1.88363e+00 1.82229e-04 DD step 8448499 load imb.: force 18.3% Step Time Lambda 8448500 168970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87795e+03 1.21704e+04 3.96391e+01 8.71311e+01 -9.12272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43119e+04 -1.52028e+04 -1.25567e+05 3.14101e+04 -9.41568e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 -3.61323e+01 1.98723e-04 DD step 8448999 load imb.: force 18.3% Step Time Lambda 8449000 168980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96888e+03 1.22273e+04 3.28697e+01 6.58849e+01 -9.10772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45074e+04 -1.52349e+04 -1.25524e+05 3.18685e+04 -9.36560e+04 Temperature Pressure (bar) Constr. rmsd 3.04837e+02 -1.74792e+01 2.00739e-04 DD step 8449499 load imb.: force 19.9% Step Time Lambda 8449500 168990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13419e+03 1.21839e+04 3.21902e+01 8.61964e+01 -9.15159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45500e+04 -1.52860e+04 -1.25915e+05 3.13427e+04 -9.45727e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 7.67856e+01 2.00194e-04 DD step 8449999 load imb.: force 22.7% Step Time Lambda 8450000 169000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10583e+03 1.20301e+04 3.65588e+01 4.35259e+01 -9.13813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39020e+04 -1.51224e+04 -1.25190e+05 3.17040e+04 -9.34857e+04 Temperature Pressure (bar) Constr. rmsd 3.03264e+02 -6.46871e+01 1.95871e-04 DD step 8450499 load imb.: force 16.9% Step Time Lambda 8450500 169010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03443e+03 1.21973e+04 2.65320e+01 6.37853e+01 -9.13692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44673e+04 -1.52780e+04 -1.25792e+05 3.09138e+04 -9.48787e+04 Temperature Pressure (bar) Constr. rmsd 2.95705e+02 -3.74755e+01 1.89795e-04 DD step 8450999 load imb.: force 21.1% Step Time Lambda 8451000 169020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15307e+03 1.20303e+04 3.70429e+01 5.99374e+01 -9.16031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49133e+04 -1.52954e+04 -1.26531e+05 3.10371e+04 -9.54944e+04 Temperature Pressure (bar) Constr. rmsd 2.96885e+02 -6.49162e+01 1.92512e-04 DD step 8451499 load imb.: force 21.7% Step Time Lambda 8451500 169030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03816e+03 1.21574e+04 2.29699e+01 5.25900e+01 -9.14959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47174e+04 -1.52213e+04 -1.26164e+05 3.17096e+04 -9.44539e+04 Temperature Pressure (bar) Constr. rmsd 3.03318e+02 -7.70710e+01 2.04514e-04 DD step 8451999 load imb.: force 20.2% Step Time Lambda 8452000 169040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10854e+03 1.23771e+04 3.37961e+01 7.67692e+01 -9.08854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52355e+04 -1.53070e+04 -1.25832e+05 3.09366e+04 -9.48952e+04 Temperature Pressure (bar) Constr. rmsd 2.95924e+02 -1.10550e+02 2.01682e-04 DD step 8452499 load imb.: force 18.7% Step Time Lambda 8452500 169050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00435e+03 1.20746e+04 3.44813e+01 6.16262e+01 -9.04919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43106e+04 -1.53240e+04 -1.24951e+05 3.10128e+04 -9.39387e+04 Temperature Pressure (bar) Constr. rmsd 2.96652e+02 -1.11101e+01 1.99014e-04 DD step 8452999 load imb.: force 17.4% Step Time Lambda 8453000 169060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18736e+03 1.25351e+04 4.20017e+01 7.17214e+01 -9.17008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53544e+04 -1.54811e+04 -1.26700e+05 3.10084e+04 -9.56918e+04 Temperature Pressure (bar) Constr. rmsd 2.96610e+02 9.66632e+00 1.87456e-04 DD step 8453499 load imb.: force 17.4% Step Time Lambda 8453500 169070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12222e+03 1.22564e+04 2.01650e+01 6.03668e+01 -9.11789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45611e+04 -1.52462e+04 -1.25527e+05 3.16595e+04 -9.38674e+04 Temperature Pressure (bar) Constr. rmsd 3.02839e+02 7.47652e+01 2.01367e-04 DD step 8453999 load imb.: force 22.4% Step Time Lambda 8454000 169080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88427e+03 1.24302e+04 4.39296e+01 4.45205e+01 -9.11163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50014e+04 -1.53278e+04 -1.26043e+05 3.14405e+04 -9.46021e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 4.25580e+01 1.98687e-04 DD step 8454499 load imb.: force 19.3% Step Time Lambda 8454500 169090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03069e+03 1.23093e+04 3.32611e+01 8.59396e+01 -9.09669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51959e+04 -1.52637e+04 -1.25967e+05 3.16051e+04 -9.43622e+04 Temperature Pressure (bar) Constr. rmsd 3.02318e+02 -6.91052e+00 1.94854e-04 DD step 8454999 load imb.: force 19.6% Step Time Lambda 8455000 169100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06696e+03 1.23259e+04 4.20504e+01 5.98088e+01 -9.09001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45693e+04 -1.52856e+04 -1.25260e+05 3.11249e+04 -9.41353e+04 Temperature Pressure (bar) Constr. rmsd 2.97725e+02 -5.64048e+01 1.85018e-04 DD step 8455499 load imb.: force 19.0% Step Time Lambda 8455500 169110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90924e+03 1.20265e+04 2.48215e+01 4.51726e+01 -9.12570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41762e+04 -1.51507e+04 -1.25578e+05 3.11667e+04 -9.44115e+04 Temperature Pressure (bar) Constr. rmsd 2.98124e+02 -4.82563e+01 1.91759e-04 DD step 8455999 load imb.: force 18.4% Step Time Lambda 8456000 169120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02571e+03 1.19369e+04 3.92847e+01 6.30319e+01 -9.10505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47886e+04 -1.50436e+04 -1.25818e+05 3.11376e+04 -9.46801e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 5.99861e+01 2.02716e-04 DD step 8456499 load imb.: force 16.4% Step Time Lambda 8456500 169130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97509e+03 1.21473e+04 4.12140e+01 5.84116e+01 -9.14526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44174e+04 -1.51299e+04 -1.25778e+05 3.16274e+04 -9.41504e+04 Temperature Pressure (bar) Constr. rmsd 3.02532e+02 -6.35527e+01 1.95092e-04 DD step 8456999 load imb.: force 19.2% Step Time Lambda 8457000 169140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95229e+03 1.22710e+04 2.90272e+01 8.44861e+01 -9.09271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45173e+04 -1.51823e+04 -1.25290e+05 3.09082e+04 -9.43816e+04 Temperature Pressure (bar) Constr. rmsd 2.95652e+02 -1.13700e+02 1.90847e-04 DD step 8457499 load imb.: force 20.0% Step Time Lambda 8457500 169150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09882e+03 1.23048e+04 3.45874e+01 7.76891e+01 -9.12167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53209e+04 -1.53519e+04 -1.26374e+05 3.11376e+04 -9.52359e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 -3.36561e+01 1.86698e-04 DD step 8457999 load imb.: force 24.0% Step Time Lambda 8458000 169160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01419e+03 1.21589e+04 2.61750e+01 7.38997e+01 -9.12822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44695e+04 -1.53132e+04 -1.25792e+05 3.15184e+04 -9.42734e+04 Temperature Pressure (bar) Constr. rmsd 3.01489e+02 -3.59460e+01 2.06346e-04 DD step 8458499 load imb.: force 21.5% Step Time Lambda 8458500 169170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20791e+03 1.24515e+04 2.96714e+01 7.28094e+01 -9.07721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57344e+04 -1.55938e+04 -1.26338e+05 3.14591e+04 -9.48793e+04 Temperature Pressure (bar) Constr. rmsd 3.00922e+02 1.10205e+02 2.07507e-04 DD step 8458999 load imb.: force 18.6% Step Time Lambda 8459000 169180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98190e+03 1.22288e+04 3.17856e+01 7.21452e+01 -9.03860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48716e+04 -1.51606e+04 -1.25104e+05 3.17245e+04 -9.33791e+04 Temperature Pressure (bar) Constr. rmsd 3.03461e+02 8.45218e+01 2.01982e-04 DD step 8459499 load imb.: force 18.0% Step Time Lambda 8459500 169190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98166e+03 1.21207e+04 3.53885e+01 6.50793e+01 -9.12914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47731e+04 -1.52040e+04 -1.26066e+05 3.21383e+04 -9.39273e+04 Temperature Pressure (bar) Constr. rmsd 3.07418e+02 5.19339e+01 2.07172e-04 DD step 8459999 load imb.: force 17.1% Step Time Lambda 8460000 169200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19338e+03 1.22701e+04 2.94446e+01 8.03618e+01 -9.10636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49453e+04 -1.52869e+04 -1.25722e+05 3.16167e+04 -9.41057e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 -7.25460e+00 2.03572e-04 DD step 8460499 load imb.: force 18.5% Step Time Lambda 8460500 169210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24328e+03 1.25562e+04 5.02292e+01 4.86154e+01 -9.12591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53890e+04 -1.55242e+04 -1.26274e+05 3.13166e+04 -9.49574e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 -4.22328e+01 1.98124e-04 DD step 8460999 load imb.: force 18.9% Step Time Lambda 8461000 169220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07084e+03 1.22619e+04 2.85269e+01 6.79173e+01 -9.10794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48188e+04 -1.52252e+04 -1.25694e+05 3.15495e+04 -9.41447e+04 Temperature Pressure (bar) Constr. rmsd 3.01787e+02 1.39501e+01 1.98364e-04 DD step 8461499 load imb.: force 22.6% Step Time Lambda 8461500 169230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27104e+03 1.20938e+04 4.58995e+01 6.84467e+01 -9.13766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49977e+04 -1.52827e+04 -1.26178e+05 3.11705e+04 -9.50073e+04 Temperature Pressure (bar) Constr. rmsd 2.98161e+02 -7.24809e+01 1.94966e-04 DD step 8461999 load imb.: force 23.3% Step Time Lambda 8462000 169240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11769e+03 1.24117e+04 1.81519e+01 4.53364e+01 -9.05280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47315e+04 -1.54458e+04 -1.25113e+05 3.15635e+04 -9.35491e+04 Temperature Pressure (bar) Constr. rmsd 3.01920e+02 -1.69590e+02 1.92353e-04 DD step 8462499 load imb.: force 20.4% Step Time Lambda 8462500 169250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04400e+03 1.23342e+04 2.61042e+01 7.68227e+01 -9.10627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46353e+04 -1.52248e+04 -1.25442e+05 3.15739e+04 -9.38677e+04 Temperature Pressure (bar) Constr. rmsd 3.02020e+02 4.91226e+00 1.91651e-04 DD step 8462999 load imb.: force 18.3% Step Time Lambda 8463000 169260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00886e+03 1.22836e+04 3.17216e+01 6.72437e+01 -9.11655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53077e+04 -1.51922e+04 -1.26274e+05 3.16267e+04 -9.46474e+04 Temperature Pressure (bar) Constr. rmsd 3.02525e+02 1.25580e+02 1.94371e-04 DD step 8463499 load imb.: force 20.1% Step Time Lambda 8463500 169270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02111e+03 1.23805e+04 3.87247e+01 4.46938e+01 -9.12978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51060e+04 -1.53279e+04 -1.26247e+05 3.12733e+04 -9.49734e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 -2.33799e+02 2.05963e-04 DD step 8463999 load imb.: force 18.1% Step Time Lambda 8464000 169280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08216e+03 1.23274e+04 4.19934e+01 6.36595e+01 -9.17892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49899e+04 -1.52519e+04 -1.26516e+05 3.06907e+04 -9.58251e+04 Temperature Pressure (bar) Constr. rmsd 2.93571e+02 4.66107e+01 1.92187e-04 DD step 8464499 load imb.: force 18.5% Step Time Lambda 8464500 169290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02461e+03 1.23500e+04 3.32651e+01 6.31208e+01 -9.11193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44483e+04 -1.51456e+04 -1.25242e+05 3.11917e+04 -9.40505e+04 Temperature Pressure (bar) Constr. rmsd 2.98364e+02 5.72410e+00 2.00985e-04 DD step 8464999 load imb.: force 23.1% Step Time Lambda 8465000 169300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14534e+03 1.23074e+04 4.14461e+01 7.15291e+01 -9.11771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50540e+04 -1.53513e+04 -1.26017e+05 3.12498e+04 -9.47668e+04 Temperature Pressure (bar) Constr. rmsd 2.98919e+02 2.44858e+01 1.88363e-04 DD step 8465499 load imb.: force 21.7% Step Time Lambda 8465500 169310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04421e+03 1.23179e+04 4.38115e+01 5.24537e+01 -9.11518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49922e+04 -1.53048e+04 -1.25990e+05 3.11213e+04 -9.48691e+04 Temperature Pressure (bar) Constr. rmsd 2.97691e+02 -2.43788e+01 1.96798e-04 DD step 8465999 load imb.: force 18.7% Step Time Lambda 8466000 169320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98444e+03 1.24402e+04 4.32109e+01 5.82973e+01 -9.09495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47121e+04 -1.54173e+04 -1.25553e+05 3.10613e+04 -9.44914e+04 Temperature Pressure (bar) Constr. rmsd 2.97116e+02 -6.20654e+01 1.88229e-04 DD step 8466499 load imb.: force 18.8% Step Time Lambda 8466500 169330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25473e+03 1.23135e+04 5.62153e+01 6.19412e+01 -9.11593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47875e+04 -1.52728e+04 -1.25533e+05 3.16211e+04 -9.39122e+04 Temperature Pressure (bar) Constr. rmsd 3.02471e+02 3.54822e+01 1.87024e-04 DD step 8466999 load imb.: force 18.1% Step Time Lambda 8467000 169340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35704e+03 1.22077e+04 3.00383e+01 5.18958e+01 -9.17387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45908e+04 -1.53221e+04 -1.26005e+05 3.18244e+04 -9.41805e+04 Temperature Pressure (bar) Constr. rmsd 3.04416e+02 -1.03284e+02 1.97192e-04 DD step 8467499 load imb.: force 19.5% Step Time Lambda 8467500 169350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06916e+03 1.20898e+04 2.13311e+01 7.80019e+01 -9.07027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50418e+04 -1.52350e+04 -1.25721e+05 3.13874e+04 -9.43338e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 6.53850e+01 1.93490e-04 DD step 8467999 load imb.: force 21.5% Step Time Lambda 8468000 169360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33287e+03 1.23591e+04 4.73301e+01 4.11772e+01 -9.09375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44369e+04 -1.52909e+04 -1.24885e+05 3.15390e+04 -9.33457e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 1.14864e+01 2.05530e-04 DD step 8468499 load imb.: force 17.8% Step Time Lambda 8468500 169370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07929e+03 1.22782e+04 3.94947e+01 6.84010e+01 -9.01088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45826e+04 -1.52353e+04 -1.24461e+05 3.14144e+04 -9.30470e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 -5.67849e+01 1.84878e-04 DD step 8468999 load imb.: force 20.8% Step Time Lambda 8469000 169380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27544e+03 1.22981e+04 2.35356e+01 4.38587e+01 -9.17785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44306e+04 -1.52612e+04 -1.25829e+05 3.16404e+04 -9.41889e+04 Temperature Pressure (bar) Constr. rmsd 3.02656e+02 3.75439e+01 2.04864e-04 DD step 8469499 load imb.: force 16.8% Step Time Lambda 8469500 169390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17591e+03 1.22474e+04 2.60974e+01 6.16402e+01 -9.13865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49014e+04 -1.52522e+04 -1.26029e+05 3.13182e+04 -9.47109e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 3.24951e+01 2.01020e-04 DD step 8469999 load imb.: force 19.8% Step Time Lambda 8470000 169400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14682e+03 1.23174e+04 2.03907e+01 5.66248e+01 -9.06911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48458e+04 -1.53157e+04 -1.25311e+05 3.14862e+04 -9.38251e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 4.87496e+00 1.94942e-04 DD step 8470499 load imb.: force 19.9% Step Time Lambda 8470500 169410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10891e+03 1.23115e+04 2.64214e+01 5.08482e+01 -9.12695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45483e+04 -1.53716e+04 -1.25692e+05 3.12037e+04 -9.44881e+04 Temperature Pressure (bar) Constr. rmsd 2.98478e+02 1.22509e+01 1.98628e-04 DD step 8470999 load imb.: force 19.6% Step Time Lambda 8471000 169420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04759e+03 1.21922e+04 2.96572e+01 5.75080e+01 -9.08343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51299e+04 -1.51954e+04 -1.25833e+05 3.16769e+04 -9.41557e+04 Temperature Pressure (bar) Constr. rmsd 3.03005e+02 7.17268e+00 1.93141e-04 DD step 8471499 load imb.: force 20.2% Step Time Lambda 8471500 169430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13404e+03 1.24111e+04 1.89322e+01 7.19817e+01 -9.12649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52075e+04 -1.53371e+04 -1.26174e+05 3.14339e+04 -9.47396e+04 Temperature Pressure (bar) Constr. rmsd 3.00680e+02 -6.49705e+01 1.89954e-04 DD step 8471999 load imb.: force 17.2% Step Time Lambda 8472000 169440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00631e+03 1.22798e+04 3.76615e+01 6.78099e+01 -9.08456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53485e+04 -1.54220e+04 -1.26225e+05 3.16176e+04 -9.46069e+04 Temperature Pressure (bar) Constr. rmsd 3.02438e+02 -5.94536e+01 2.02979e-04 DD step 8472499 load imb.: force 19.4% Step Time Lambda 8472500 169450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24201e+03 1.23143e+04 4.41136e+01 5.79617e+01 -9.10099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45431e+04 -1.53435e+04 -1.25238e+05 3.15774e+04 -9.36607e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 -9.51427e+01 1.92233e-04 DD step 8472999 load imb.: force 23.9% Step Time Lambda 8473000 169460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06755e+03 1.21456e+04 2.46933e+01 4.64178e+01 -9.15609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47001e+04 -1.52547e+04 -1.26231e+05 3.10048e+04 -9.52266e+04 Temperature Pressure (bar) Constr. rmsd 2.96576e+02 -2.23194e+01 1.95117e-04 DD step 8473499 load imb.: force 18.6% Step Time Lambda 8473500 169470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07659e+03 1.21869e+04 2.82386e+01 5.68619e+01 -9.12413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43021e+04 -1.52038e+04 -1.25399e+05 3.13081e+04 -9.40904e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 -5.93800e+01 1.94419e-04 DD step 8473999 load imb.: force 19.2% Step Time Lambda 8474000 169480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98616e+03 1.21132e+04 3.64099e+01 5.99984e+01 -9.14536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42624e+04 -1.49973e+04 -1.25517e+05 3.09570e+04 -9.45605e+04 Temperature Pressure (bar) Constr. rmsd 2.96118e+02 4.10270e+01 2.04692e-04 DD step 8474499 load imb.: force 17.4% Step Time Lambda 8474500 169490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31074e+03 1.21156e+04 1.55832e+01 6.51261e+01 -9.14787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46586e+04 -1.52027e+04 -1.25833e+05 3.16133e+04 -9.42197e+04 Temperature Pressure (bar) Constr. rmsd 3.02396e+02 2.70408e+01 1.97234e-04 DD step 8474999 load imb.: force 17.9% Step Time Lambda 8475000 169500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95978e+03 1.21925e+04 4.89693e+01 7.55373e+01 -9.06272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45118e+04 -1.50701e+04 -1.24932e+05 3.13684e+04 -9.35639e+04 Temperature Pressure (bar) Constr. rmsd 3.00054e+02 1.56942e+01 2.06082e-04 DD step 8475499 load imb.: force 19.3% Step Time Lambda 8475500 169510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27735e+03 1.24945e+04 2.04652e+01 4.21242e+01 -9.09917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47799e+04 -1.53287e+04 -1.25266e+05 3.13219e+04 -9.39441e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 -1.66907e+01 1.90982e-04 DD step 8475999 load imb.: force 21.2% Step Time Lambda 8476000 169520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07607e+03 1.22858e+04 3.48314e+01 5.95018e+01 -9.12864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41908e+04 -1.52366e+04 -1.25258e+05 3.17700e+04 -9.34876e+04 Temperature Pressure (bar) Constr. rmsd 3.03896e+02 -7.00672e+01 2.00788e-04 DD step 8476499 load imb.: force 19.1% Step Time Lambda 8476500 169530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24224e+03 1.22587e+04 2.65882e+01 6.28245e+01 -9.08672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50183e+04 -1.52823e+04 -1.25577e+05 3.11544e+04 -9.44229e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 -2.66461e+01 1.90765e-04 DD step 8476999 load imb.: force 23.8% Step Time Lambda 8477000 169540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09017e+03 1.22768e+04 3.33744e+01 5.10588e+01 -9.05728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46210e+04 -1.53468e+04 -1.25089e+05 3.13442e+04 -9.37449e+04 Temperature Pressure (bar) Constr. rmsd 2.99823e+02 5.00774e+00 1.97979e-04 DD step 8477499 load imb.: force 19.5% Step Time Lambda 8477500 169550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00227e+03 1.20976e+04 1.62612e+01 6.67010e+01 -9.13179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46281e+04 -1.50999e+04 -1.25863e+05 3.14208e+04 -9.44422e+04 Temperature Pressure (bar) Constr. rmsd 3.00556e+02 -4.99598e-03 2.06123e-04 DD step 8477999 load imb.: force 20.6% Step Time Lambda 8478000 169560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25360e+03 1.21593e+04 5.68456e+01 6.41665e+01 -9.10233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44933e+04 -1.52100e+04 -1.25193e+05 3.14207e+04 -9.37721e+04 Temperature Pressure (bar) Constr. rmsd 3.00554e+02 -3.40804e+01 1.86086e-04 DD step 8478499 load imb.: force 18.2% Step Time Lambda 8478500 169570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24227e+03 1.22174e+04 3.97710e+01 8.65775e+01 -9.05661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48379e+04 -1.53078e+04 -1.25126e+05 3.13563e+04 -9.37695e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 5.01122e+01 2.08288e-04 DD step 8478999 load imb.: force 21.3% Step Time Lambda 8479000 169580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98970e+03 1.23949e+04 5.03411e+01 5.59374e+01 -9.06965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46135e+04 -1.51968e+04 -1.25016e+05 3.12578e+04 -9.37581e+04 Temperature Pressure (bar) Constr. rmsd 2.98996e+02 4.04660e+01 1.89345e-04 DD step 8479499 load imb.: force 18.0% Step Time Lambda 8479500 169590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17126e+03 1.25081e+04 2.32352e+01 4.11855e+01 -9.15237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44753e+04 -1.53510e+04 -1.25606e+05 3.14859e+04 -9.41203e+04 Temperature Pressure (bar) Constr. rmsd 3.01178e+02 -4.09076e+01 1.92974e-04 DD step 8479999 load imb.: force 21.9% Step Time Lambda 8480000 169600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92383e+03 1.22029e+04 2.92589e+01 5.15283e+01 -9.09140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48771e+04 -1.52794e+04 -1.25863e+05 3.11875e+04 -9.46755e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 2.04361e+01 1.93959e-04 DD step 8480499 load imb.: force 18.6% Step Time Lambda 8480500 169610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96624e+03 1.22476e+04 2.80665e+01 4.75145e+01 -9.11553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49256e+04 -1.52001e+04 -1.25992e+05 3.11227e+04 -9.48689e+04 Temperature Pressure (bar) Constr. rmsd 2.97704e+02 -1.05175e+02 1.93212e-04 DD step 8480999 load imb.: force 21.1% Step Time Lambda 8481000 169620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01777e+03 1.24400e+04 2.96131e+01 5.40678e+01 -9.11256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47878e+04 -1.53841e+04 -1.25756e+05 3.10545e+04 -9.47016e+04 Temperature Pressure (bar) Constr. rmsd 2.97051e+02 -3.23118e+01 1.99687e-04 DD step 8481499 load imb.: force 20.3% Step Time Lambda 8481500 169630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10880e+03 1.23047e+04 2.36557e+01 3.88406e+01 -9.07439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44370e+04 -1.53274e+04 -1.25032e+05 3.09550e+04 -9.40774e+04 Temperature Pressure (bar) Constr. rmsd 2.96100e+02 -1.70232e+01 1.88102e-04 DD step 8481999 load imb.: force 21.5% Step Time Lambda 8482000 169640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08872e+03 1.22741e+04 3.52680e+01 6.85016e+01 -9.11234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47410e+04 -1.53087e+04 -1.25707e+05 3.15537e+04 -9.41528e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 6.88878e+01 1.98033e-04 DD step 8482499 load imb.: force 21.3% Step Time Lambda 8482500 169650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94846e+03 1.21335e+04 3.49433e+01 4.85574e+01 -9.09797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49815e+04 -1.51653e+04 -1.25961e+05 3.17889e+04 -9.41721e+04 Temperature Pressure (bar) Constr. rmsd 3.04076e+02 6.80887e+01 1.99254e-04 DD step 8482999 load imb.: force 19.7% Step Time Lambda 8483000 169660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17171e+03 1.22840e+04 4.36822e+01 7.95248e+01 -9.05916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48683e+04 -1.52006e+04 -1.25081e+05 3.11743e+04 -9.39072e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 -1.54870e+02 1.99669e-04 DD step 8483499 load imb.: force 20.5% Step Time Lambda 8483500 169670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99739e+03 1.22317e+04 2.59661e+01 7.32666e+01 -9.12895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45265e+04 -1.53802e+04 -1.25868e+05 3.10496e+04 -9.48182e+04 Temperature Pressure (bar) Constr. rmsd 2.97005e+02 -1.25778e+02 1.95224e-04 DD step 8483999 load imb.: force 16.9% Step Time Lambda 8484000 169680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17897e+03 1.20847e+04 2.97950e+01 5.03750e+01 -9.10741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46911e+04 -1.52176e+04 -1.25639e+05 3.15215e+04 -9.41173e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 5.63114e+01 1.94719e-04 DD step 8484499 load imb.: force 23.4% Step Time Lambda 8484500 169690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95102e+03 1.22255e+04 2.85713e+01 6.90518e+01 -9.06601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48688e+04 -1.52697e+04 -1.25525e+05 3.07121e+04 -9.48125e+04 Temperature Pressure (bar) Constr. rmsd 2.93776e+02 -3.20723e+01 1.82187e-04 DD step 8484999 load imb.: force 19.1% Step Time Lambda 8485000 169700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16425e+03 1.21372e+04 3.49020e+01 7.60639e+01 -9.13166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46181e+04 -1.53238e+04 -1.25846e+05 3.14476e+04 -9.43985e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 8.53494e+01 2.10740e-04 DD step 8485499 load imb.: force 20.8% Step Time Lambda 8485500 169710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28085e+03 1.23910e+04 1.88576e+01 6.25733e+01 -9.12894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49685e+04 -1.52977e+04 -1.25802e+05 3.13094e+04 -9.44929e+04 Temperature Pressure (bar) Constr. rmsd 2.99490e+02 4.00467e+01 1.95081e-04 DD step 8485999 load imb.: force 18.1% Step Time Lambda 8486000 169720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20588e+03 1.21396e+04 3.46317e+01 8.50987e+01 -9.14373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47273e+04 -1.53150e+04 -1.26014e+05 3.14472e+04 -9.45672e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 1.19521e+01 1.92987e-04 DD step 8486499 load imb.: force 21.5% Step Time Lambda 8486500 169730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80816e+03 1.22657e+04 3.66813e+01 5.11632e+01 -9.04989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47131e+04 -1.52053e+04 -1.25255e+05 3.12161e+04 -9.40394e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 -1.65540e+01 2.01842e-04 DD step 8486999 load imb.: force 17.7% Step Time Lambda 8487000 169740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16204e+03 1.20804e+04 2.33131e+01 7.45274e+01 -9.12615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50644e+04 -1.52585e+04 -1.26244e+05 3.15026e+04 -9.47415e+04 Temperature Pressure (bar) Constr. rmsd 3.01338e+02 2.65044e+01 1.92143e-04 DD step 8487499 load imb.: force 19.2% Step Time Lambda 8487500 169750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95879e+03 1.23334e+04 2.38436e+01 4.89828e+01 -9.08543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51107e+04 -1.53178e+04 -1.25918e+05 3.13399e+04 -9.45780e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 -1.62294e+01 1.94898e-04 DD step 8487999 load imb.: force 18.5% Step Time Lambda 8488000 169760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08451e+03 1.23173e+04 2.39652e+01 5.90104e+01 -9.11749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50095e+04 -1.52982e+04 -1.25998e+05 3.13967e+04 -9.46011e+04 Temperature Pressure (bar) Constr. rmsd 3.00324e+02 -2.15942e+01 2.00012e-04 DD step 8488499 load imb.: force 18.8% Step Time Lambda 8488500 169770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06320e+03 1.23596e+04 2.55060e+01 6.60133e+01 -9.12438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47533e+04 -1.52321e+04 -1.25715e+05 3.10657e+04 -9.46491e+04 Temperature Pressure (bar) Constr. rmsd 2.97158e+02 4.72371e+01 1.86389e-04 DD step 8488999 load imb.: force 18.5% Step Time Lambda 8489000 169780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01937e+03 1.22916e+04 4.31887e+01 7.87820e+01 -9.08187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45908e+04 -1.51834e+04 -1.25160e+05 3.16863e+04 -9.34737e+04 Temperature Pressure (bar) Constr. rmsd 3.03095e+02 -1.18978e+01 1.96338e-04 DD step 8489499 load imb.: force 18.4% Step Time Lambda 8489500 169790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91980e+03 1.21536e+04 3.55669e+01 6.67534e+01 -9.10781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43124e+04 -1.52118e+04 -1.25427e+05 3.16071e+04 -9.38195e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 -4.48634e+01 2.03668e-04 DD step 8489999 load imb.: force 17.8% Step Time Lambda 8490000 169800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07661e+03 1.22518e+04 2.95096e+01 6.79704e+01 -9.07235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47598e+04 -1.52105e+04 -1.25268e+05 3.11175e+04 -9.41504e+04 Temperature Pressure (bar) Constr. rmsd 2.97654e+02 5.62700e+01 1.92817e-04 DD step 8490499 load imb.: force 18.0% Step Time Lambda 8490500 169810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04843e+03 1.22709e+04 3.74793e+01 6.53647e+01 -9.09808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56290e+04 -1.54115e+04 -1.26599e+05 3.12951e+04 -9.53039e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 6.05320e+01 1.95659e-04 DD step 8490999 load imb.: force 22.5% Step Time Lambda 8491000 169820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98302e+03 1.19383e+04 3.28903e+01 5.57850e+01 -9.01128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45854e+04 -1.50790e+04 -1.24767e+05 3.16312e+04 -9.31360e+04 Temperature Pressure (bar) Constr. rmsd 3.02568e+02 7.20475e+01 1.98663e-04 DD step 8491499 load imb.: force 17.6% Step Time Lambda 8491500 169830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18300e+03 1.24675e+04 2.62676e+01 5.13678e+01 -9.10045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47954e+04 -1.53802e+04 -1.25452e+05 3.21092e+04 -9.33428e+04 Temperature Pressure (bar) Constr. rmsd 3.07140e+02 4.11914e+01 2.03560e-04 DD step 8491999 load imb.: force 19.4% Step Time Lambda 8492000 169840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01020e+03 1.25222e+04 2.95987e+01 4.08085e+01 -9.06467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53559e+04 -1.53626e+04 -1.25762e+05 3.10677e+04 -9.46946e+04 Temperature Pressure (bar) Constr. rmsd 2.97178e+02 -7.10473e+01 1.88051e-04 DD step 8492499 load imb.: force 18.9% Step Time Lambda 8492500 169850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99030e+03 1.25116e+04 2.68534e+01 4.44094e+01 -9.12201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50616e+04 -1.53767e+04 -1.26085e+05 3.15920e+04 -9.44933e+04 Temperature Pressure (bar) Constr. rmsd 3.02192e+02 2.75384e+01 2.10937e-04 DD step 8492999 load imb.: force 20.0% Step Time Lambda 8493000 169860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06330e+03 1.24595e+04 2.37594e+01 3.75187e+01 -9.08509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54517e+04 -1.53645e+04 -1.26083e+05 3.19950e+04 -9.40880e+04 Temperature Pressure (bar) Constr. rmsd 3.06047e+02 5.11914e+01 2.05296e-04 DD step 8493499 load imb.: force 17.4% Step Time Lambda 8493500 169870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24436e+03 1.22170e+04 2.49065e+01 6.19166e+01 -9.11577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42986e+04 -1.52441e+04 -1.25152e+05 3.09193e+04 -9.42329e+04 Temperature Pressure (bar) Constr. rmsd 2.95759e+02 7.83356e+01 2.04609e-04 DD step 8493999 load imb.: force 19.2% Step Time Lambda 8494000 169880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20211e+03 1.24698e+04 3.45522e+01 5.50399e+01 -9.08999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53942e+04 -1.54825e+04 -1.26015e+05 3.16739e+04 -9.43412e+04 Temperature Pressure (bar) Constr. rmsd 3.02976e+02 -2.08019e+01 1.99084e-04 DD step 8494499 load imb.: force 19.0% Step Time Lambda 8494500 169890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02505e+03 1.22742e+04 3.53232e+01 8.68438e+01 -9.12219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43249e+04 -1.52545e+04 -1.25380e+05 3.11407e+04 -9.42391e+04 Temperature Pressure (bar) Constr. rmsd 2.97876e+02 2.20139e+01 1.91391e-04 DD step 8494999 load imb.: force 19.9% Step Time Lambda 8495000 169900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06026e+03 1.22025e+04 4.95069e+01 5.72121e+01 -9.10405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46619e+04 -1.52347e+04 -1.25568e+05 3.11845e+04 -9.43832e+04 Temperature Pressure (bar) Constr. rmsd 2.98295e+02 -6.51185e+01 1.87284e-04 DD step 8495499 load imb.: force 20.0% Step Time Lambda 8495500 169910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98352e+03 1.22746e+04 3.22125e+01 5.95205e+01 -9.09427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46011e+04 -1.52486e+04 -1.25443e+05 3.12363e+04 -9.42062e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 7.02524e+00 1.87216e-04 DD step 8495999 load imb.: force 23.2% Step Time Lambda 8496000 169920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95360e+03 1.21945e+04 2.64408e+01 5.72878e+01 -9.08477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48843e+04 -1.53204e+04 -1.25821e+05 3.17640e+04 -9.40565e+04 Temperature Pressure (bar) Constr. rmsd 3.03838e+02 1.51470e+01 1.88970e-04 DD step 8496499 load imb.: force 21.7% Step Time Lambda 8496500 169930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09316e+03 1.22040e+04 3.59694e+01 7.02635e+01 -9.12316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47423e+04 -1.53179e+04 -1.25888e+05 3.13344e+04 -9.45540e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 -4.60795e+00 1.93842e-04 DD step 8496999 load imb.: force 19.4% Step Time Lambda 8497000 169940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16402e+03 1.21953e+04 3.46842e+01 6.54184e+01 -9.08896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49876e+04 -1.52138e+04 -1.25632e+05 3.14092e+04 -9.42224e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 9.29240e+01 2.06964e-04 DD step 8497499 load imb.: force 18.6% Step Time Lambda 8497500 169950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86785e+03 1.24509e+04 4.05987e+01 7.83665e+01 -9.05514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45909e+04 -1.53440e+04 -1.25049e+05 3.11546e+04 -9.38940e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 5.74823e+00 1.89404e-04 DD step 8497999 load imb.: force 21.2% Step Time Lambda 8498000 169960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16717e+03 1.21470e+04 3.12363e+01 3.29198e+01 -9.12674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43928e+04 -1.52197e+04 -1.25502e+05 3.09829e+04 -9.45186e+04 Temperature Pressure (bar) Constr. rmsd 2.96367e+02 7.97411e+01 1.91103e-04 DD step 8498499 load imb.: force 22.4% Step Time Lambda 8498500 169970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13278e+03 1.23300e+04 2.78511e+01 7.48826e+01 -9.11924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44489e+04 -1.54733e+04 -1.25549e+05 3.16553e+04 -9.38937e+04 Temperature Pressure (bar) Constr. rmsd 3.02799e+02 -5.19193e+01 2.02430e-04 DD step 8498999 load imb.: force 18.4% Step Time Lambda 8499000 169980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02748e+03 1.23800e+04 4.30941e+01 6.70233e+01 -9.10365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47585e+04 -1.53420e+04 -1.25619e+05 3.11508e+04 -9.44686e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 -4.14142e+01 1.97695e-04 DD step 8499499 load imb.: force 16.9% Step Time Lambda 8499500 169990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09916e+03 1.22227e+04 3.38020e+01 5.64136e+01 -9.12325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48060e+04 -1.52147e+04 -1.25841e+05 3.13319e+04 -9.45092e+04 Temperature Pressure (bar) Constr. rmsd 2.99705e+02 -3.49870e+01 1.94153e-04 DD step 8499999 load imb.: force 18.2% Step Time Lambda 8500000 170000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93353e+03 1.21349e+04 2.07275e+01 5.30857e+01 -9.09879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45950e+04 -1.52860e+04 -1.25727e+05 3.13948e+04 -9.43319e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 7.61751e+00 1.99774e-04 DD step 8500499 load imb.: force 22.5% Step Time Lambda 8500500 170010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20492e+03 1.24011e+04 3.83463e+01 6.55182e+01 -9.15507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41973e+04 -1.52994e+04 -1.25338e+05 3.16375e+04 -9.37000e+04 Temperature Pressure (bar) Constr. rmsd 3.02628e+02 1.00433e+01 2.08196e-04 DD step 8500999 load imb.: force 19.0% Step Time Lambda 8501000 170020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92445e+03 1.20616e+04 2.66557e+01 7.56403e+01 -9.07776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44347e+04 -1.51172e+04 -1.25241e+05 3.12784e+04 -9.39627e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 1.73844e+00 1.86295e-04 DD step 8501499 load imb.: force 18.1% Step Time Lambda 8501500 170030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04052e+03 1.23612e+04 2.90176e+01 6.69881e+01 -9.13440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45445e+04 -1.52360e+04 -1.25627e+05 3.11987e+04 -9.44280e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 -2.37679e+01 2.00661e-04 DD step 8501999 load imb.: force 18.3% Step Time Lambda 8502000 170040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18059e+03 1.21598e+04 2.12370e+01 6.45663e+01 -9.13949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42192e+04 -1.53855e+04 -1.25573e+05 3.12336e+04 -9.43399e+04 Temperature Pressure (bar) Constr. rmsd 2.98764e+02 -7.80791e+01 1.89972e-04 DD step 8502499 load imb.: force 20.6% Step Time Lambda 8502500 170050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06670e+03 1.22067e+04 2.85760e+01 6.70952e+01 -9.13369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45917e+04 -1.52567e+04 -1.25816e+05 3.08585e+04 -9.49578e+04 Temperature Pressure (bar) Constr. rmsd 2.95177e+02 7.19530e+00 1.84669e-04 DD step 8502999 load imb.: force 18.6% Step Time Lambda 8503000 170060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09213e+03 1.21711e+04 2.61210e+01 5.48715e+01 -9.14053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50803e+04 -1.52620e+04 -1.26403e+05 3.10336e+04 -9.53698e+04 Temperature Pressure (bar) Constr. rmsd 2.96851e+02 4.07037e+01 1.94571e-04 DD step 8503499 load imb.: force 19.9% Step Time Lambda 8503500 170070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15959e+03 1.21652e+04 2.51860e+01 7.02428e+01 -9.07016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48026e+04 -1.54059e+04 -1.25490e+05 3.17079e+04 -9.37820e+04 Temperature Pressure (bar) Constr. rmsd 3.03301e+02 2.28295e+01 2.00075e-04 DD step 8503999 load imb.: force 17.9% Step Time Lambda 8504000 170080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06261e+03 1.22199e+04 3.24808e+01 6.08171e+01 -9.09165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45257e+04 -1.51947e+04 -1.25261e+05 3.17932e+04 -9.34678e+04 Temperature Pressure (bar) Constr. rmsd 3.04118e+02 3.11311e+01 1.91296e-04 DD step 8504499 load imb.: force 18.5% Step Time Lambda 8504500 170090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84406e+03 1.24312e+04 2.73733e+01 8.02719e+01 -9.12506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41151e+04 -1.51821e+04 -1.25165e+05 3.17461e+04 -9.34187e+04 Temperature Pressure (bar) Constr. rmsd 3.03667e+02 -7.78734e+01 1.96280e-04 DD step 8504999 load imb.: force 20.8% Step Time Lambda 8505000 170100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91515e+03 1.23368e+04 3.96810e+01 5.16164e+01 -9.07852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42099e+04 -1.52972e+04 -1.24949e+05 3.14242e+04 -9.35248e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 6.14317e+01 1.89073e-04 DD step 8505499 load imb.: force 22.9% Step Time Lambda 8505500 170110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08219e+03 1.20495e+04 3.56510e+01 4.88685e+01 -9.10959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46382e+04 -1.51662e+04 -1.25684e+05 3.16535e+04 -9.40305e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 -5.56329e+00 2.00057e-04 DD step 8505999 load imb.: force 18.8% Step Time Lambda 8506000 170120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12617e+03 1.20833e+04 1.89100e+01 5.27212e+01 -9.07295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45030e+04 -1.51644e+04 -1.25116e+05 3.16917e+04 -9.34242e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 7.47114e+01 2.01293e-04 DD step 8506499 load imb.: force 18.7% Step Time Lambda 8506500 170130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16391e+03 1.22419e+04 2.19551e+01 5.83449e+01 -9.10246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43753e+04 -1.51217e+04 -1.25035e+05 3.17154e+04 -9.33199e+04 Temperature Pressure (bar) Constr. rmsd 3.03374e+02 1.18028e+02 1.99999e-04 DD step 8506999 load imb.: force 19.7% Step Time Lambda 8507000 170140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00660e+03 1.21682e+04 2.94969e+01 6.41358e+01 -9.09109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46920e+04 -1.51838e+04 -1.25518e+05 3.13010e+04 -9.42174e+04 Temperature Pressure (bar) Constr. rmsd 2.99409e+02 -4.00583e+01 1.96347e-04 DD step 8507499 load imb.: force 21.2% Step Time Lambda 8507500 170150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00334e+03 1.22079e+04 2.63207e+01 9.15325e+01 -9.15282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50357e+04 -1.52319e+04 -1.26467e+05 3.16116e+04 -9.48551e+04 Temperature Pressure (bar) Constr. rmsd 3.02381e+02 -1.03614e+01 1.84725e-04 DD step 8507999 load imb.: force 21.7% Step Time Lambda 8508000 170160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95960e+03 1.23287e+04 3.18049e+01 5.42816e+01 -9.10198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53967e+04 -1.54127e+04 -1.26455e+05 3.14358e+04 -9.50189e+04 Temperature Pressure (bar) Constr. rmsd 3.00699e+02 -5.06289e+00 1.98406e-04 DD step 8508499 load imb.: force 19.3% Step Time Lambda 8508500 170170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11701e+03 1.19365e+04 2.13691e+01 4.88954e+01 -9.09721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43506e+04 -1.51364e+04 -1.25335e+05 3.09039e+04 -9.44314e+04 Temperature Pressure (bar) Constr. rmsd 2.95611e+02 9.77338e+01 1.84803e-04 DD step 8508999 load imb.: force 21.7% Step Time Lambda 8509000 170180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87616e+03 1.22732e+04 3.43860e+01 5.06848e+01 -9.12891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47110e+04 -1.51849e+04 -1.25951e+05 3.12191e+04 -9.47316e+04 Temperature Pressure (bar) Constr. rmsd 2.98626e+02 2.09924e+01 1.94239e-04 DD step 8509499 load imb.: force 19.3% Step Time Lambda 8509500 170190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99042e+03 1.22320e+04 2.76109e+01 5.46792e+01 -9.09205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44999e+04 -1.53066e+04 -1.25422e+05 3.08522e+04 -9.45701e+04 Temperature Pressure (bar) Constr. rmsd 2.95116e+02 5.97372e+01 2.03698e-04 DD step 8509999 load imb.: force 18.0% Step Time Lambda 8510000 170200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99419e+03 1.22879e+04 2.82782e+01 7.74799e+01 -9.10365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42624e+04 -1.51978e+04 -1.25109e+05 3.14797e+04 -9.36293e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 -4.49547e+01 1.93673e-04 DD step 8510499 load imb.: force 18.3% Step Time Lambda 8510500 170210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33524e+03 1.21656e+04 3.56161e+01 4.89927e+01 -9.16044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48705e+04 -1.54723e+04 -1.26362e+05 3.16356e+04 -9.47261e+04 Temperature Pressure (bar) Constr. rmsd 3.02609e+02 -1.67306e+01 1.96307e-04 DD step 8510999 load imb.: force 17.9% Step Time Lambda 8511000 170220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16304e+03 1.23124e+04 2.36427e+01 5.80371e+01 -9.09615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49189e+04 -1.53249e+04 -1.25648e+05 3.17258e+04 -9.39224e+04 Temperature Pressure (bar) Constr. rmsd 3.03473e+02 7.51427e+01 1.99715e-04 DD step 8511499 load imb.: force 17.8% Step Time Lambda 8511500 170230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00394e+03 1.23883e+04 2.43797e+01 8.60078e+01 -9.10017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55058e+04 -1.53200e+04 -1.26325e+05 3.15223e+04 -9.48026e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 -3.75184e+01 2.04360e-04 DD step 8511999 load imb.: force 19.9% Step Time Lambda 8512000 170240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92660e+03 1.23478e+04 2.47543e+01 6.94076e+01 -9.09591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46204e+04 -1.52296e+04 -1.25441e+05 3.14269e+04 -9.40136e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 -4.55462e+01 1.92611e-04 DD step 8512499 load imb.: force 21.0% Step Time Lambda 8512500 170250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14448e+03 1.24223e+04 3.21132e+01 7.24441e+01 -9.13013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50711e+04 -1.53478e+04 -1.26049e+05 3.12055e+04 -9.48435e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 3.33241e+01 1.88508e-04 DD step 8512999 load imb.: force 19.7% Step Time Lambda 8513000 170260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99910e+03 1.20995e+04 2.98334e+01 7.59937e+01 -9.13105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51782e+04 -1.52014e+04 -1.26486e+05 3.17377e+04 -9.47479e+04 Temperature Pressure (bar) Constr. rmsd 3.03587e+02 5.60660e+01 2.05547e-04 DD step 8513499 load imb.: force 19.6% Step Time Lambda 8513500 170270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14754e+03 1.21939e+04 1.00388e+01 6.43848e+01 -9.06718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50745e+04 -1.51250e+04 -1.25455e+05 3.10397e+04 -9.44157e+04 Temperature Pressure (bar) Constr. rmsd 2.96910e+02 7.94733e+01 2.01913e-04 DD step 8513999 load imb.: force 19.7% Step Time Lambda 8514000 170280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11585e+03 1.23396e+04 2.11942e+01 8.32238e+01 -9.14550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47785e+04 -1.53026e+04 -1.25976e+05 3.13481e+04 -9.46282e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 -5.99469e+01 1.99352e-04 DD step 8514499 load imb.: force 17.9% Step Time Lambda 8514500 170290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14743e+03 1.22159e+04 1.93327e+01 7.02045e+01 -9.10114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50660e+04 -1.52198e+04 -1.25844e+05 3.13377e+04 -9.45067e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 -1.07074e+02 2.03796e-04 DD step 8514999 load imb.: force 22.0% Step Time Lambda 8515000 170300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07416e+03 1.24336e+04 4.55765e+01 4.69803e+01 -9.15035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52265e+04 -1.53703e+04 -1.26500e+05 3.15959e+04 -9.49041e+04 Temperature Pressure (bar) Constr. rmsd 3.02230e+02 1.04862e+02 2.00148e-04 DD step 8515499 load imb.: force 18.5% Step Time Lambda 8515500 170310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13491e+03 1.23075e+04 4.92948e+01 6.34553e+01 -9.15426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46288e+04 -1.53323e+04 -1.25949e+05 3.16889e+04 -9.42596e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 -6.99963e+00 1.98073e-04 DD step 8515999 load imb.: force 23.0% Step Time Lambda 8516000 170320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29309e+03 1.21931e+04 2.59386e+01 4.91650e+01 -9.13053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47658e+04 -1.53643e+04 -1.25874e+05 3.12109e+04 -9.46631e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 -5.10057e+00 1.85638e-04 DD step 8516499 load imb.: force 22.0% Step Time Lambda 8516500 170330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19108e+03 1.23604e+04 2.78383e+01 7.23802e+01 -9.09737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53278e+04 -1.53784e+04 -1.26028e+05 3.17363e+04 -9.42919e+04 Temperature Pressure (bar) Constr. rmsd 3.03573e+02 -1.16042e+01 1.96166e-04 DD step 8516999 load imb.: force 18.7% Step Time Lambda 8517000 170340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01764e+03 1.21739e+04 2.57575e+01 4.17476e+01 -9.09043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46885e+04 -1.52031e+04 -1.25537e+05 3.12418e+04 -9.42951e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 3.15718e+01 1.94405e-04 DD step 8517499 load imb.: force 17.7% Step Time Lambda 8517500 170350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12011e+03 1.22990e+04 2.40881e+01 6.04077e+01 -9.11628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49347e+04 -1.52286e+04 -1.25822e+05 3.12007e+04 -9.46218e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 3.04105e+01 1.98296e-04 DD step 8517999 load imb.: force 25.0% Step Time Lambda 8518000 170360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05200e+03 1.23363e+04 3.21856e+01 7.45305e+01 -9.09848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50782e+04 -1.53497e+04 -1.25918e+05 3.14259e+04 -9.44919e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 5.06464e+01 1.88894e-04 DD step 8518499 load imb.: force 20.7% Step Time Lambda 8518500 170370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15133e+03 1.20854e+04 1.53350e+01 6.50209e+01 -9.15127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48730e+04 -1.52117e+04 -1.26280e+05 3.14729e+04 -9.48074e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 5.52287e+01 2.01093e-04 DD step 8518999 load imb.: force 19.7% Step Time Lambda 8519000 170380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25687e+03 1.23150e+04 3.39395e+01 5.40158e+01 -9.11126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51806e+04 -1.53665e+04 -1.26000e+05 3.12904e+04 -9.47095e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 -2.33184e+01 1.93821e-04 DD step 8519499 load imb.: force 20.9% Step Time Lambda 8519500 170390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99357e+03 1.23093e+04 2.47180e+01 7.27033e+01 -9.10780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51786e+04 -1.50500e+04 -1.25906e+05 3.11468e+04 -9.47595e+04 Temperature Pressure (bar) Constr. rmsd 2.97935e+02 1.23222e+01 1.82542e-04 DD step 8519999 load imb.: force 19.2% Step Time Lambda 8520000 170400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00924e+03 1.21799e+04 4.07137e+01 5.40731e+01 -9.18538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43389e+04 -1.51970e+04 -1.26106e+05 3.13293e+04 -9.47765e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 5.18748e+01 1.90407e-04 DD step 8520499 load imb.: force 20.6% Step Time Lambda 8520500 170410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11591e+03 1.22394e+04 2.74352e+01 6.45484e+01 -9.06449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47428e+04 -1.53616e+04 -1.25302e+05 3.15068e+04 -9.37951e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 9.43773e+00 1.98832e-04 DD step 8520999 load imb.: force 20.5% Step Time Lambda 8521000 170420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15135e+03 1.22067e+04 2.93458e+01 6.49013e+01 -9.10056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52416e+04 -1.52846e+04 -1.26080e+05 3.17327e+04 -9.43468e+04 Temperature Pressure (bar) Constr. rmsd 3.03539e+02 8.55977e+01 2.03190e-04 DD step 8521499 load imb.: force 18.9% Step Time Lambda 8521500 170430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98511e+03 1.24730e+04 1.88509e+01 5.54365e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53907e+04 -1.52484e+04 -1.26474e+05 3.12740e+04 -9.51999e+04 Temperature Pressure (bar) Constr. rmsd 2.99151e+02 -5.92950e+01 1.87127e-04 DD step 8521999 load imb.: force 19.8% Step Time Lambda 8522000 170440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06361e+03 1.19807e+04 3.82596e+01 5.43437e+01 -9.11767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49685e+04 -1.51047e+04 -1.26113e+05 3.12838e+04 -9.48293e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 5.54741e+01 1.85841e-04 DD step 8522499 load imb.: force 19.9% Step Time Lambda 8522500 170450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22318e+03 1.22738e+04 3.20700e+01 5.11856e+01 -9.12232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47499e+04 -1.53975e+04 -1.25790e+05 3.14680e+04 -9.43224e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 -5.12732e+01 2.03807e-04 DD step 8522999 load imb.: force 18.6% Step Time Lambda 8523000 170460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07118e+03 1.23947e+04 2.92726e+01 4.91878e+01 -9.15270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48335e+04 -1.52167e+04 -1.26033e+05 3.14321e+04 -9.46008e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 2.00313e+01 1.96891e-04 DD step 8523499 load imb.: force 19.2% Step Time Lambda 8523500 170470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22123e+03 1.22236e+04 1.64687e+01 6.31306e+01 -9.15258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47084e+04 -1.51356e+04 -1.25845e+05 3.12316e+04 -9.46139e+04 Temperature Pressure (bar) Constr. rmsd 2.98745e+02 -8.00677e+01 1.92138e-04 DD step 8523999 load imb.: force 20.4% Step Time Lambda 8524000 170480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96657e+03 1.24328e+04 2.92919e+01 6.01147e+01 -9.13308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48531e+04 -1.53336e+04 -1.26029e+05 3.12566e+04 -9.47722e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 -9.22440e+01 1.95157e-04 DD step 8524499 load imb.: force 19.6% Step Time Lambda 8524500 170490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14428e+03 1.22179e+04 1.52689e+01 6.53746e+01 -9.09792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53045e+04 -1.54135e+04 -1.26254e+05 3.07932e+04 -9.54612e+04 Temperature Pressure (bar) Constr. rmsd 2.94552e+02 1.67979e+01 1.84336e-04 DD step 8524999 load imb.: force 20.5% Step Time Lambda 8525000 170500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02440e+03 1.24272e+04 2.89151e+01 5.68108e+01 -9.12779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53399e+04 -1.52174e+04 -1.26298e+05 3.12134e+04 -9.50844e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 -3.39202e+01 1.94589e-04 DD step 8525499 load imb.: force 18.7% Step Time Lambda 8525500 170510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99486e+03 1.21974e+04 3.08940e+01 6.26907e+01 -9.12881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45528e+04 -1.51958e+04 -1.25751e+05 3.15578e+04 -9.41932e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 -7.41942e+01 2.03191e-04 DD step 8525999 load imb.: force 21.1% Step Time Lambda 8526000 170520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99467e+03 1.21585e+04 3.46803e+01 7.55140e+01 -9.16664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44693e+04 -1.50808e+04 -1.25953e+05 3.15452e+04 -9.44080e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 -1.38314e+01 2.01885e-04 DD step 8526499 load imb.: force 22.1% Step Time Lambda 8526500 170530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23480e+03 1.21929e+04 2.06482e+01 5.44859e+01 -9.17231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46752e+04 -1.52247e+04 -1.26120e+05 3.11762e+04 -9.49439e+04 Temperature Pressure (bar) Constr. rmsd 2.98216e+02 1.09255e+01 2.02728e-04 DD step 8526999 load imb.: force 23.1% Step Time Lambda 8527000 170540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02751e+03 1.21577e+04 2.45788e+01 8.49087e+01 -9.12300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50927e+04 -1.53208e+04 -1.26349e+05 3.14573e+04 -9.48916e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 -2.95537e+01 1.97255e-04 DD step 8527499 load imb.: force 20.7% Step Time Lambda 8527500 170550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95607e+03 1.22784e+04 2.76012e+01 7.54184e+01 -9.12008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50568e+04 -1.53098e+04 -1.26230e+05 3.14890e+04 -9.47408e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 -3.61443e+01 1.84963e-04 DD step 8527999 load imb.: force 23.9% Step Time Lambda 8528000 170560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17299e+03 1.21478e+04 1.53409e+01 7.04324e+01 -9.08254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50019e+04 -1.52383e+04 -1.25659e+05 3.11726e+04 -9.44864e+04 Temperature Pressure (bar) Constr. rmsd 2.98181e+02 -9.73260e+00 1.88684e-04 DD step 8528499 load imb.: force 17.5% Step Time Lambda 8528500 170570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03652e+03 1.23374e+04 2.89795e+01 4.53949e+01 -9.13297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49510e+04 -1.51147e+04 -1.25947e+05 3.12889e+04 -9.46582e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 -3.86863e+00 1.90813e-04 DD step 8528999 load imb.: force 21.9% Step Time Lambda 8529000 170580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29285e+03 1.20934e+04 4.47252e+01 6.48429e+01 -9.13785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45278e+04 -1.51190e+04 -1.25529e+05 3.13322e+04 -9.41973e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 -3.90297e+01 1.88071e-04 DD step 8529499 load imb.: force 18.3% Step Time Lambda 8529500 170590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19747e+03 1.20201e+04 2.48895e+01 6.50162e+01 -9.15858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44745e+04 -1.52082e+04 -1.25961e+05 3.12193e+04 -9.47418e+04 Temperature Pressure (bar) Constr. rmsd 2.98628e+02 7.15123e+00 2.02652e-04 DD step 8529999 load imb.: force 20.3% Step Time Lambda 8530000 170600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16796e+03 1.22702e+04 3.36805e+01 5.76437e+01 -9.13851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48417e+04 -1.52923e+04 -1.25990e+05 3.12994e+04 -9.46902e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 -3.51902e+01 1.99341e-04 DD step 8530499 load imb.: force 19.6% Step Time Lambda 8530500 170610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27484e+03 1.23144e+04 3.55136e+01 7.44777e+01 -9.11642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48477e+04 -1.54366e+04 -1.25749e+05 3.11251e+04 -9.46241e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 4.68467e+01 1.94693e-04 DD step 8530999 load imb.: force 20.4% Step Time Lambda 8531000 170620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95454e+03 1.20952e+04 2.00609e+01 7.56467e+01 -9.18929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49352e+04 -1.53448e+04 -1.27027e+05 3.14677e+04 -9.55598e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 -4.20701e+01 2.06163e-04 DD step 8531499 load imb.: force 19.4% Step Time Lambda 8531500 170630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17481e+03 1.24511e+04 2.06472e+01 6.56926e+01 -9.10178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57758e+04 -1.54395e+04 -1.26521e+05 3.12934e+04 -9.52274e+04 Temperature Pressure (bar) Constr. rmsd 2.99337e+02 1.03410e+02 1.91453e-04 DD step 8531999 load imb.: force 16.8% Step Time Lambda 8532000 170640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99182e+03 1.23087e+04 3.51926e+01 5.53248e+01 -9.10553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48842e+04 -1.52288e+04 -1.25777e+05 3.16787e+04 -9.40987e+04 Temperature Pressure (bar) Constr. rmsd 3.03022e+02 -5.65005e+01 1.95404e-04 DD step 8532499 load imb.: force 19.0% Step Time Lambda 8532500 170650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02065e+03 1.24445e+04 2.83002e+01 5.98195e+01 -9.11472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51170e+04 -1.54083e+04 -1.26119e+05 3.16697e+04 -9.44495e+04 Temperature Pressure (bar) Constr. rmsd 3.02936e+02 -2.72749e+01 2.01517e-04 DD step 8532999 load imb.: force 17.3% Step Time Lambda 8533000 170660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98781e+03 1.21765e+04 2.93816e+01 5.22449e+01 -9.12773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48149e+04 -1.52109e+04 -1.26057e+05 3.16369e+04 -9.44202e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 -4.14579e+00 1.95998e-04 DD step 8533499 load imb.: force 20.6% Step Time Lambda 8533500 170670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11322e+03 1.23043e+04 3.88578e+01 5.09612e+01 -9.15120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51345e+04 -1.52599e+04 -1.26399e+05 3.11682e+04 -9.52307e+04 Temperature Pressure (bar) Constr. rmsd 2.98139e+02 3.62232e+01 1.84535e-04 DD step 8533999 load imb.: force 19.5% Step Time Lambda 8534000 170680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11875e+03 1.23481e+04 2.63718e+01 6.01292e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54805e+04 -1.54092e+04 -1.26590e+05 3.13335e+04 -9.52564e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 -6.39218e+01 1.86561e-04 DD step 8534499 load imb.: force 18.6% Step Time Lambda 8534500 170690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28888e+03 1.23246e+04 2.50568e+01 5.76565e+01 -9.23124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53580e+04 -1.53780e+04 -1.27352e+05 3.12630e+04 -9.60891e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 -1.15931e+01 1.84402e-04 DD step 8534999 load imb.: force 22.5% Step Time Lambda 8535000 170700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16758e+03 1.22805e+04 2.42793e+01 4.85573e+01 -9.10918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46017e+04 -1.53581e+04 -1.25531e+05 3.15885e+04 -9.39422e+04 Temperature Pressure (bar) Constr. rmsd 3.02159e+02 -6.88039e+01 1.95630e-04 DD step 8535499 load imb.: force 19.8% Step Time Lambda 8535500 170710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95786e+03 1.22555e+04 2.21732e+01 6.46017e+01 -9.12437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43436e+04 -1.53254e+04 -1.25613e+05 3.11846e+04 -9.44280e+04 Temperature Pressure (bar) Constr. rmsd 2.98296e+02 -8.82235e+01 1.88925e-04 DD step 8535999 load imb.: force 18.1% Step Time Lambda 8536000 170720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03768e+03 1.21562e+04 2.49732e+01 6.89242e+01 -9.14229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46695e+04 -1.52427e+04 -1.26047e+05 3.14407e+04 -9.46066e+04 Temperature Pressure (bar) Constr. rmsd 3.00745e+02 7.54030e+01 1.90348e-04 DD step 8536499 load imb.: force 16.7% Step Time Lambda 8536500 170730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22957e+03 1.21589e+04 3.47311e+01 4.64404e+01 -9.10656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44850e+04 -1.51875e+04 -1.25269e+05 3.11343e+04 -9.41342e+04 Temperature Pressure (bar) Constr. rmsd 2.97815e+02 7.19009e+01 1.96263e-04 DD step 8536999 load imb.: force 18.6% Step Time Lambda 8537000 170740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02652e+03 1.23301e+04 3.42116e+01 6.88067e+01 -9.11451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50491e+04 -1.53072e+04 -1.26042e+05 3.15603e+04 -9.44815e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 3.38268e+01 2.05799e-04 DD step 8537499 load imb.: force 17.5% Step Time Lambda 8537500 170750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14665e+03 1.20541e+04 2.61330e+01 6.14925e+01 -9.15715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41248e+04 -1.51031e+04 -1.25511e+05 3.14447e+04 -9.40663e+04 Temperature Pressure (bar) Constr. rmsd 3.00784e+02 -6.35553e+01 1.91668e-04 DD step 8537999 load imb.: force 18.9% Step Time Lambda 8538000 170760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05409e+03 1.22428e+04 3.81797e+01 5.77777e+01 -9.13238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48655e+04 -1.52502e+04 -1.26047e+05 3.14258e+04 -9.46208e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 2.75357e+00 1.92135e-04 DD step 8538499 load imb.: force 20.3% Step Time Lambda 8538500 170770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18010e+03 1.20785e+04 4.29446e+01 5.77820e+01 -9.10982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49980e+04 -1.51740e+04 -1.25911e+05 3.14319e+04 -9.44790e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 1.68475e+00 1.91225e-04 DD step 8538999 load imb.: force 18.5% Step Time Lambda 8539000 170780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15032e+03 1.23102e+04 3.29505e+01 5.54366e+01 -9.14940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49299e+04 -1.50700e+04 -1.25945e+05 3.12068e+04 -9.47382e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 -1.82442e+01 1.97292e-04 DD step 8539499 load imb.: force 19.5% Step Time Lambda 8539500 170790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10188e+03 1.23883e+04 3.12140e+01 5.96906e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55105e+04 -1.53774e+04 -1.26541e+05 3.07117e+04 -9.58291e+04 Temperature Pressure (bar) Constr. rmsd 2.93772e+02 1.11383e+02 1.84687e-04 DD step 8539999 load imb.: force 19.3% Step Time Lambda 8540000 170800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06039e+03 1.22889e+04 2.62524e+01 6.70045e+01 -9.13263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48703e+04 -1.53529e+04 -1.26107e+05 3.06547e+04 -9.54523e+04 Temperature Pressure (bar) Constr. rmsd 2.93227e+02 -3.68646e+01 1.83484e-04 DD step 8540499 load imb.: force 18.6% Step Time Lambda 8540500 170810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11334e+03 1.22787e+04 2.92591e+01 5.54654e+01 -9.13146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48089e+04 -1.52533e+04 -1.25900e+05 3.16231e+04 -9.42769e+04 Temperature Pressure (bar) Constr. rmsd 3.02490e+02 -2.34720e+00 1.97785e-04 DD step 8540999 load imb.: force 19.7% Step Time Lambda 8541000 170820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10592e+03 1.22780e+04 1.77651e+01 5.26221e+01 -9.10972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49321e+04 -1.53063e+04 -1.25881e+05 3.14306e+04 -9.44507e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 3.49141e+01 2.03677e-04 DD step 8541499 load imb.: force 18.4% Step Time Lambda 8541500 170830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10478e+03 1.23113e+04 2.10396e+01 5.47720e+01 -9.15609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53478e+04 -1.54005e+04 -1.26817e+05 3.14366e+04 -9.53808e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 5.22043e+01 1.90080e-04 DD step 8541999 load imb.: force 21.5% Step Time Lambda 8542000 170840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07944e+03 1.21641e+04 3.26662e+01 5.92165e+01 -9.08876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43181e+04 -1.51436e+04 -1.25014e+05 3.13111e+04 -9.37028e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 -2.47612e-01 2.02514e-04 DD step 8542499 load imb.: force 19.8% Step Time Lambda 8542500 170850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06037e+03 1.20628e+04 2.30658e+01 6.15418e+01 -9.16759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43389e+04 -1.51514e+04 -1.25959e+05 3.14244e+04 -9.45341e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 2.64608e+01 1.93963e-04 DD step 8542999 load imb.: force 19.3% Step Time Lambda 8543000 170860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02671e+03 1.24019e+04 3.30358e+01 5.48630e+01 -9.11974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53361e+04 -1.52742e+04 -1.26291e+05 3.08273e+04 -9.54639e+04 Temperature Pressure (bar) Constr. rmsd 2.94879e+02 1.46475e+01 1.90108e-04 DD step 8543499 load imb.: force 23.2% Step Time Lambda 8543500 170870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11546e+03 1.22485e+04 2.71979e+01 6.10752e+01 -9.12545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46997e+04 -1.52535e+04 -1.25755e+05 3.13136e+04 -9.44418e+04 Temperature Pressure (bar) Constr. rmsd 2.99530e+02 3.12063e+01 1.84619e-04 DD step 8543999 load imb.: force 22.9% Step Time Lambda 8544000 170880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32396e+03 1.23834e+04 3.06374e+01 6.63113e+01 -9.12367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53717e+04 -1.53415e+04 -1.26146e+05 3.13716e+04 -9.47739e+04 Temperature Pressure (bar) Constr. rmsd 3.00085e+02 6.70028e+00 1.98278e-04 DD step 8544499 load imb.: force 20.1% Step Time Lambda 8544500 170890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87702e+03 1.22099e+04 5.10561e+01 7.65678e+01 -9.04670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50724e+04 -1.52411e+04 -1.25566e+05 3.10397e+04 -9.45263e+04 Temperature Pressure (bar) Constr. rmsd 2.96909e+02 -9.52584e+00 1.83308e-04 DD step 8544999 load imb.: force 18.1% Step Time Lambda 8545000 170900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91988e+03 1.24643e+04 3.18985e+01 6.91701e+01 -9.07897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52954e+04 -1.53021e+04 -1.25902e+05 3.14130e+04 -9.44890e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 2.38441e+01 1.99041e-04 DD step 8545499 load imb.: force 20.1% Step Time Lambda 8545500 170910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00835e+03 1.23759e+04 3.59333e+01 6.40925e+01 -9.11689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52430e+04 -1.53210e+04 -1.26249e+05 3.14112e+04 -9.48374e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 3.49603e+01 1.82488e-04 DD step 8545999 load imb.: force 21.5% Step Time Lambda 8546000 170920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15698e+03 1.22540e+04 2.52979e+01 6.76329e+01 -9.14264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43061e+04 -1.53278e+04 -1.25556e+05 3.12922e+04 -9.42641e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 -5.57644e+01 2.05040e-04 DD step 8546499 load imb.: force 19.2% Step Time Lambda 8546500 170930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96997e+03 1.20923e+04 3.45428e+01 5.90283e+01 -9.08671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41693e+04 -1.52124e+04 -1.25093e+05 3.11685e+04 -9.39245e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 -1.16349e+01 1.87591e-04 DD step 8546999 load imb.: force 18.9% Step Time Lambda 8547000 170940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01008e+03 1.22442e+04 1.76961e+01 7.80480e+01 -9.09969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46546e+04 -1.53299e+04 -1.25631e+05 3.22378e+04 -9.33936e+04 Temperature Pressure (bar) Constr. rmsd 3.08370e+02 -7.64204e+01 1.99494e-04 DD step 8547499 load imb.: force 18.1% Step Time Lambda 8547500 170950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13980e+03 1.22532e+04 3.01197e+01 6.29428e+01 -9.16700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49549e+04 -1.52901e+04 -1.26429e+05 3.17363e+04 -9.46927e+04 Temperature Pressure (bar) Constr. rmsd 3.03573e+02 6.36333e+01 1.97685e-04 DD step 8547999 load imb.: force 21.6% Step Time Lambda 8548000 170960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03695e+03 1.24301e+04 2.79245e+01 4.49502e+01 -9.12401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55638e+04 -1.54822e+04 -1.26746e+05 3.17986e+04 -9.49477e+04 Temperature Pressure (bar) Constr. rmsd 3.04169e+02 1.92276e+01 2.02137e-04 DD step 8548499 load imb.: force 20.0% Step Time Lambda 8548500 170970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00793e+03 1.24259e+04 3.16494e+01 6.04362e+01 -9.12152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50973e+04 -1.52882e+04 -1.26075e+05 3.12256e+04 -9.48491e+04 Temperature Pressure (bar) Constr. rmsd 2.98688e+02 -5.48726e+01 1.92984e-04 DD step 8548999 load imb.: force 19.0% Step Time Lambda 8549000 170980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99088e+03 1.24082e+04 4.13575e+01 6.44904e+01 -9.15327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49527e+04 -1.51774e+04 -1.26158e+05 3.15490e+04 -9.46089e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 -2.90703e+01 1.88598e-04 DD step 8549499 load imb.: force 19.9% Step Time Lambda 8549500 170990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03743e+03 1.23186e+04 2.04448e+01 7.43133e+01 -9.12973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45227e+04 -1.53052e+04 -1.25674e+05 3.13371e+04 -9.43374e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 -8.88004e+01 2.10340e-04 DD step 8549999 load imb.: force 22.2% Step Time Lambda 8550000 171000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88821e+03 1.21139e+04 3.88843e+01 4.79908e+01 -9.12328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41736e+04 -1.51266e+04 -1.25444e+05 3.08965e+04 -9.45474e+04 Temperature Pressure (bar) Constr. rmsd 2.95540e+02 -2.25719e+00 1.93113e-04 DD step 8550499 load imb.: force 20.2% Step Time Lambda 8550500 171010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01687e+03 1.21631e+04 3.30661e+01 8.54943e+01 -9.12082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51605e+04 -1.52766e+04 -1.26347e+05 3.12770e+04 -9.50698e+04 Temperature Pressure (bar) Constr. rmsd 2.99180e+02 2.71249e+01 2.01821e-04 DD step 8550999 load imb.: force 21.3% Step Time Lambda 8551000 171020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94617e+03 1.21700e+04 2.69638e+01 5.54491e+01 -9.11764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48481e+04 -1.51346e+04 -1.25961e+05 3.14096e+04 -9.45510e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 9.94977e+00 2.06083e-04 DD step 8551499 load imb.: force 17.2% Step Time Lambda 8551500 171030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95544e+03 1.23245e+04 2.82633e+01 6.65421e+01 -9.15681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47068e+04 -1.52051e+04 -1.26105e+05 3.16036e+04 -9.45017e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 1.77707e+01 1.91183e-04 DD step 8551999 load imb.: force 21.3% Step Time Lambda 8552000 171040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05193e+03 1.22871e+04 3.36485e+01 5.65348e+01 -9.07184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47527e+04 -1.52809e+04 -1.25323e+05 3.11109e+04 -9.42118e+04 Temperature Pressure (bar) Constr. rmsd 2.97591e+02 1.91990e+01 1.91399e-04 DD step 8552499 load imb.: force 18.4% Step Time Lambda 8552500 171050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02936e+03 1.23488e+04 4.72162e+01 5.82785e+01 -9.11101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49865e+04 -1.52552e+04 -1.25868e+05 3.13473e+04 -9.45210e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 -2.16615e+01 2.06224e-04 DD step 8552999 load imb.: force 18.0% Step Time Lambda 8553000 171060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02526e+03 1.23455e+04 3.29157e+01 5.98315e+01 -9.13112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51662e+04 -1.53301e+04 -1.26344e+05 3.14720e+04 -9.48720e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 -2.69204e+01 2.05246e-04 DD step 8553499 load imb.: force 19.6% Step Time Lambda 8553500 171070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90063e+03 1.22693e+04 2.57835e+01 5.54600e+01 -9.08606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52649e+04 -1.52215e+04 -1.26096e+05 3.15695e+04 -9.45264e+04 Temperature Pressure (bar) Constr. rmsd 3.01977e+02 -1.39833e+01 1.89060e-04 DD step 8553999 load imb.: force 17.6% Step Time Lambda 8554000 171080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15953e+03 1.23419e+04 3.13489e+01 6.72291e+01 -9.12471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45416e+04 -1.52392e+04 -1.25428e+05 3.11447e+04 -9.42832e+04 Temperature Pressure (bar) Constr. rmsd 2.97914e+02 4.08233e+00 1.88307e-04 DD step 8554499 load imb.: force 19.7% Step Time Lambda 8554500 171090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33833e+03 1.22729e+04 1.41663e+01 4.28513e+01 -9.14280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51718e+04 -1.53922e+04 -1.26324e+05 3.13009e+04 -9.50227e+04 Temperature Pressure (bar) Constr. rmsd 2.99409e+02 1.12276e+02 1.97439e-04 DD step 8554999 load imb.: force 17.3% Step Time Lambda 8555000 171100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11466e+03 1.24252e+04 1.85734e+01 5.45233e+01 -9.20966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45214e+04 -1.52789e+04 -1.26284e+05 3.14448e+04 -9.48392e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 -5.05192e+00 2.02135e-04 DD step 8555499 load imb.: force 18.8% Step Time Lambda 8555500 171110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17127e+03 1.20576e+04 2.06026e+01 4.53002e+01 -9.08993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43461e+04 -1.52506e+04 -1.25201e+05 3.13263e+04 -9.38749e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 -1.74327e+01 1.90998e-04 DD step 8555999 load imb.: force 22.1% Step Time Lambda 8556000 171120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10120e+03 1.23751e+04 2.19459e+01 5.42101e+01 -9.19420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45253e+04 -1.53756e+04 -1.26291e+05 3.14976e+04 -9.47930e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 -2.36627e+01 2.05182e-04 DD step 8556499 load imb.: force 18.9% Step Time Lambda 8556500 171130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08041e+03 1.23093e+04 3.74627e+01 6.16600e+01 -9.10209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53291e+04 -1.53807e+04 -1.26242e+05 3.11366e+04 -9.51052e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 -8.37284e+00 1.79650e-04 DD step 8556999 load imb.: force 19.5% Step Time Lambda 8557000 171140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00431e+03 1.21023e+04 2.19408e+01 5.78316e+01 -9.10851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47874e+04 -1.52749e+04 -1.25961e+05 3.10552e+04 -9.49057e+04 Temperature Pressure (bar) Constr. rmsd 2.97058e+02 -2.60276e+01 1.94699e-04 DD step 8557499 load imb.: force 17.3% Step Time Lambda 8557500 171150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10421e+03 1.24009e+04 2.74836e+01 4.94493e+01 -9.15585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51072e+04 -1.53280e+04 -1.26412e+05 3.16112e+04 -9.48004e+04 Temperature Pressure (bar) Constr. rmsd 3.02377e+02 7.84020e+01 1.92399e-04 DD step 8557999 load imb.: force 21.3% Step Time Lambda 8558000 171160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16006e+03 1.20348e+04 5.67681e+01 5.42777e+01 -9.15402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48832e+04 -1.51741e+04 -1.26292e+05 3.10838e+04 -9.52077e+04 Temperature Pressure (bar) Constr. rmsd 2.97332e+02 3.77359e+01 2.00238e-04 Writing checkpoint, step 8558275 at Thu Nov 27 20:17:35 2014 DD step 8558499 load imb.: force 20.2% Step Time Lambda 8558500 171170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99011e+03 1.25244e+04 3.07919e+01 5.80768e+01 -9.15350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44841e+04 -1.53652e+04 -1.25781e+05 3.16291e+04 -9.41518e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 -2.93942e+00 1.99057e-04 DD step 8558999 load imb.: force 18.8% Step Time Lambda 8559000 171180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14024e+03 1.22615e+04 4.08769e+01 5.20034e+01 -9.08325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48076e+04 -1.52070e+04 -1.25352e+05 3.09550e+04 -9.43975e+04 Temperature Pressure (bar) Constr. rmsd 2.96099e+02 4.67958e+01 1.97447e-04 DD step 8559499 load imb.: force 20.9% Step Time Lambda 8559500 171190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94127e+03 1.21454e+04 3.59753e+01 6.65660e+01 -9.14468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50285e+04 -1.52532e+04 -1.26539e+05 3.12331e+04 -9.53062e+04 Temperature Pressure (bar) Constr. rmsd 2.98759e+02 -2.20869e+00 1.91113e-04 DD step 8559999 load imb.: force 17.2% Step Time Lambda 8560000 171200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17806e+03 1.20571e+04 5.96218e+01 6.08131e+01 -9.13657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43791e+04 -1.51955e+04 -1.25585e+05 3.11553e+04 -9.44294e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 6.39488e+01 1.81738e-04 DD step 8560499 load imb.: force 19.7% Step Time Lambda 8560500 171210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95297e+03 1.23185e+04 2.31118e+01 7.04601e+01 -9.07802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45135e+04 -1.52564e+04 -1.25185e+05 3.11537e+04 -9.40313e+04 Temperature Pressure (bar) Constr. rmsd 2.98000e+02 -1.96704e+01 1.87948e-04 DD step 8560999 load imb.: force 23.8% Step Time Lambda 8561000 171220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89398e+03 1.21743e+04 2.15721e+01 4.98766e+01 -9.06311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49631e+04 -1.51312e+04 -1.25586e+05 3.16277e+04 -9.39579e+04 Temperature Pressure (bar) Constr. rmsd 3.02535e+02 3.90069e+01 1.97120e-04 DD step 8561499 load imb.: force 19.3% Step Time Lambda 8561500 171230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99704e+03 1.24509e+04 3.55344e+01 5.28547e+01 -9.08800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52461e+04 -1.53383e+04 -1.25928e+05 3.12187e+04 -9.47094e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 -9.52852e-01 1.93467e-04 DD step 8561999 load imb.: force 20.1% Step Time Lambda 8562000 171240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03513e+03 1.21310e+04 3.20398e+01 4.92782e+01 -9.09479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49086e+04 -1.50704e+04 -1.25679e+05 3.07388e+04 -9.49407e+04 Temperature Pressure (bar) Constr. rmsd 2.94032e+02 6.50661e+01 2.01409e-04 DD step 8562499 load imb.: force 20.8% Step Time Lambda 8562500 171250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09397e+03 1.23782e+04 2.57659e+01 7.77478e+01 -9.12701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52912e+04 -1.52719e+04 -1.26258e+05 3.16873e+04 -9.45703e+04 Temperature Pressure (bar) Constr. rmsd 3.03105e+02 -3.08561e+01 1.96397e-04 DD step 8562999 load imb.: force 22.3% Step Time Lambda 8563000 171260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96996e+03 1.21325e+04 2.48222e+01 5.62871e+01 -9.11347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48714e+04 -1.51631e+04 -1.25986e+05 3.16814e+04 -9.43043e+04 Temperature Pressure (bar) Constr. rmsd 3.03048e+02 -3.81811e+01 1.95537e-04 DD step 8563499 load imb.: force 18.4% Step Time Lambda 8563500 171270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13063e+03 1.22825e+04 3.09129e+01 6.26270e+01 -9.15531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48575e+04 -1.52648e+04 -1.26169e+05 3.13989e+04 -9.47698e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 -4.23610e+00 1.93424e-04 DD step 8563999 load imb.: force 17.0% Step Time Lambda 8564000 171280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00092e+03 1.25104e+04 4.02383e+01 5.14993e+01 -9.11954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54518e+04 -1.52161e+04 -1.26260e+05 3.10506e+04 -9.52095e+04 Temperature Pressure (bar) Constr. rmsd 2.97014e+02 1.44847e+01 2.02349e-04 DD step 8564499 load imb.: force 20.5% Step Time Lambda 8564500 171290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00620e+03 1.21597e+04 2.10591e+01 5.25472e+01 -9.13010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48461e+04 -1.51991e+04 -1.26107e+05 3.17184e+04 -9.43883e+04 Temperature Pressure (bar) Constr. rmsd 3.03402e+02 1.39021e+01 2.14246e-04 DD step 8564999 load imb.: force 22.3% Step Time Lambda 8565000 171300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90428e+03 1.22919e+04 3.54835e+01 5.87021e+01 -9.11759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48451e+04 -1.51535e+04 -1.25884e+05 3.18642e+04 -9.40199e+04 Temperature Pressure (bar) Constr. rmsd 3.04797e+02 -8.06951e+01 2.02699e-04 DD step 8565499 load imb.: force 19.6% Step Time Lambda 8565500 171310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11767e+03 1.22582e+04 3.67803e+01 6.91795e+01 -9.11458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48430e+04 -1.51986e+04 -1.25706e+05 3.12414e+04 -9.44643e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 -3.17794e+01 1.98991e-04 DD step 8565999 load imb.: force 19.8% Step Time Lambda 8566000 171320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99301e+03 1.21582e+04 3.50202e+01 6.27312e+01 -9.10054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47974e+04 -1.50953e+04 -1.25649e+05 3.15381e+04 -9.41110e+04 Temperature Pressure (bar) Constr. rmsd 3.01678e+02 3.58407e+01 2.08857e-04 DD step 8566499 load imb.: force 18.0% Step Time Lambda 8566500 171330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31225e+03 1.22844e+04 2.78734e+01 6.92210e+01 -9.09648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50451e+04 -1.54682e+04 -1.25784e+05 3.14387e+04 -9.43457e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 -1.26187e+01 1.95083e-04 DD step 8566999 load imb.: force 19.7% Step Time Lambda 8567000 171340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13588e+03 1.23483e+04 2.76949e+01 5.79489e+01 -9.16570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41411e+04 -1.52609e+04 -1.25489e+05 3.08108e+04 -9.46784e+04 Temperature Pressure (bar) Constr. rmsd 2.94720e+02 -3.91129e+01 1.93665e-04 DD step 8567499 load imb.: force 17.2% Step Time Lambda 8567500 171350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09415e+03 1.22326e+04 2.44592e+01 7.05043e+01 -9.15090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51900e+04 -1.54661e+04 -1.26743e+05 3.17023e+04 -9.50411e+04 Temperature Pressure (bar) Constr. rmsd 3.03248e+02 3.41974e+01 1.94387e-04 DD step 8567999 load imb.: force 20.1% Step Time Lambda 8568000 171360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21958e+03 1.21375e+04 2.95176e+01 5.27073e+01 -9.12921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43945e+04 -1.51846e+04 -1.25432e+05 3.10297e+04 -9.44022e+04 Temperature Pressure (bar) Constr. rmsd 2.96814e+02 -7.64984e+01 1.97944e-04 DD step 8568499 load imb.: force 23.6% Step Time Lambda 8568500 171370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14488e+03 1.20839e+04 2.16408e+01 5.25322e+01 -9.13627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47412e+04 -1.51994e+04 -1.26000e+05 3.12389e+04 -9.47614e+04 Temperature Pressure (bar) Constr. rmsd 2.98815e+02 -4.00330e+01 2.02472e-04 DD step 8568999 load imb.: force 20.1% Step Time Lambda 8569000 171380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17636e+03 1.22033e+04 2.55877e+01 6.37741e+01 -9.17477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47131e+04 -1.52464e+04 -1.26238e+05 3.13559e+04 -9.48822e+04 Temperature Pressure (bar) Constr. rmsd 2.99934e+02 -2.69924e+01 2.11604e-04 DD step 8569499 load imb.: force 16.7% Step Time Lambda 8569500 171390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09525e+03 1.21733e+04 4.05745e+01 5.41718e+01 -9.07675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54139e+04 -1.52671e+04 -1.26085e+05 3.11832e+04 -9.49020e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 9.79574e+00 2.05773e-04 DD step 8569999 load imb.: force 17.9% Step Time Lambda 8570000 171400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97545e+03 1.20121e+04 3.04600e+01 7.84434e+01 -9.09838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51157e+04 -1.51996e+04 -1.26203e+05 3.14117e+04 -9.47908e+04 Temperature Pressure (bar) Constr. rmsd 3.00468e+02 1.17111e+02 1.92241e-04 DD step 8570499 load imb.: force 20.8% Step Time Lambda 8570500 171410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01951e+03 1.21409e+04 2.42325e+01 6.21004e+01 -9.13445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48522e+04 -1.52293e+04 -1.26179e+05 3.14932e+04 -9.46861e+04 Temperature Pressure (bar) Constr. rmsd 3.01247e+02 2.71525e+01 1.93918e-04 DD step 8570999 load imb.: force 19.8% Step Time Lambda 8571000 171420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10722e+03 1.24497e+04 1.87840e+01 7.03967e+01 -9.13381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55475e+04 -1.52869e+04 -1.26526e+05 3.11440e+04 -9.53824e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 -3.31381e+01 1.87796e-04 DD step 8571499 load imb.: force 19.5% Step Time Lambda 8571500 171430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83877e+03 1.22102e+04 3.13935e+01 5.89310e+01 -9.17948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45137e+04 -1.51692e+04 -1.26338e+05 3.10845e+04 -9.52540e+04 Temperature Pressure (bar) Constr. rmsd 2.97338e+02 1.06528e+01 1.98205e-04 DD step 8571999 load imb.: force 20.1% Step Time Lambda 8572000 171440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90127e+03 1.22602e+04 2.10850e+01 7.64804e+01 -9.09342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48667e+04 -1.52904e+04 -1.25832e+05 3.12319e+04 -9.46004e+04 Temperature Pressure (bar) Constr. rmsd 2.98748e+02 4.75674e-02 1.92207e-04 DD step 8572499 load imb.: force 19.3% Step Time Lambda 8572500 171450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21713e+03 1.21806e+04 2.59503e+01 5.77521e+01 -9.13223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56111e+04 -1.52640e+04 -1.26716e+05 3.14863e+04 -9.52296e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 -8.24444e+01 2.09097e-04 DD step 8572999 load imb.: force 20.9% Step Time Lambda 8573000 171460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06297e+03 1.22755e+04 4.02344e+01 5.21815e+01 -9.12778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53202e+04 -1.53223e+04 -1.26489e+05 3.16117e+04 -9.48778e+04 Temperature Pressure (bar) Constr. rmsd 3.02381e+02 4.58012e+01 1.90644e-04 DD step 8573499 load imb.: force 20.4% Step Time Lambda 8573500 171470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00075e+03 1.22976e+04 3.86680e+01 7.18759e+01 -9.14488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55321e+04 -1.52432e+04 -1.26815e+05 3.11261e+04 -9.56891e+04 Temperature Pressure (bar) Constr. rmsd 2.97736e+02 3.68491e+01 1.84333e-04 DD step 8573999 load imb.: force 17.5% Step Time Lambda 8574000 171480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25209e+03 1.23442e+04 2.94648e+01 5.94925e+01 -9.09438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50140e+04 -1.54044e+04 -1.25677e+05 3.14709e+04 -9.42060e+04 Temperature Pressure (bar) Constr. rmsd 3.01034e+02 4.74929e+00 2.03090e-04 DD step 8574499 load imb.: force 21.3% Step Time Lambda 8574500 171490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91848e+03 1.22959e+04 3.15732e+01 7.43641e+01 -9.09087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44684e+04 -1.51945e+04 -1.25251e+05 3.12169e+04 -9.40344e+04 Temperature Pressure (bar) Constr. rmsd 2.98605e+02 -4.20426e+01 1.88004e-04 DD step 8574999 load imb.: force 22.3% Step Time Lambda 8575000 171500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32139e+03 1.24644e+04 6.50070e+01 5.81098e+01 -9.12330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54065e+04 -1.55202e+04 -1.26251e+05 3.16608e+04 -9.45900e+04 Temperature Pressure (bar) Constr. rmsd 3.02851e+02 4.64687e+01 1.91480e-04 DD step 8575499 load imb.: force 17.1% Step Time Lambda 8575500 171510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26413e+03 1.22455e+04 2.45643e+01 5.22808e+01 -9.13706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46734e+04 -1.53019e+04 -1.25759e+05 3.14062e+04 -9.43532e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 2.19146e+01 1.98227e-04 DD step 8575999 load imb.: force 20.5% Step Time Lambda 8576000 171520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27834e+03 1.20924e+04 3.47323e+01 5.92415e+01 -9.07291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40516e+04 -1.51826e+04 -1.24498e+05 3.16078e+04 -9.28906e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 -6.43311e+00 1.88856e-04 DD step 8576499 load imb.: force 19.1% Step Time Lambda 8576500 171530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13703e+03 1.22075e+04 3.43088e+01 6.53745e+01 -9.05818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53896e+04 -1.54174e+04 -1.25945e+05 3.17224e+04 -9.42222e+04 Temperature Pressure (bar) Constr. rmsd 3.03440e+02 6.37181e+01 1.90945e-04 DD step 8576999 load imb.: force 17.4% Step Time Lambda 8577000 171540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29519e+03 1.23464e+04 2.95020e+01 5.87238e+01 -9.12414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54688e+04 -1.53913e+04 -1.26372e+05 3.17486e+04 -9.46230e+04 Temperature Pressure (bar) Constr. rmsd 3.03691e+02 4.03387e+01 2.09860e-04 DD step 8577499 load imb.: force 18.4% Step Time Lambda 8577500 171550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33590e+03 1.22969e+04 3.10811e+01 5.38557e+01 -9.10258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46893e+04 -1.52665e+04 -1.25264e+05 3.16302e+04 -9.36337e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 6.60449e+01 2.02849e-04 DD step 8577999 load imb.: force 18.9% Step Time Lambda 8578000 171560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17228e+03 1.23284e+04 2.51941e+01 5.01685e+01 -9.08751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49271e+04 -1.52858e+04 -1.25512e+05 3.11693e+04 -9.43426e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 1.90244e+02 1.90407e-04 DD step 8578499 load imb.: force 18.8% Step Time Lambda 8578500 171570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22674e+03 1.19333e+04 2.65659e+01 5.18423e+01 -9.18286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39731e+04 -1.50167e+04 -1.25580e+05 3.11520e+04 -9.44279e+04 Temperature Pressure (bar) Constr. rmsd 2.97984e+02 -7.39809e+00 1.83140e-04 DD step 8578999 load imb.: force 17.3% Step Time Lambda 8579000 171580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12964e+03 1.22319e+04 3.69855e+01 7.28549e+01 -9.10441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45797e+04 -1.52072e+04 -1.25360e+05 3.12715e+04 -9.40881e+04 Temperature Pressure (bar) Constr. rmsd 2.99127e+02 -4.84930e+00 2.00877e-04 DD step 8579499 load imb.: force 18.8% Step Time Lambda 8579500 171590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96927e+03 1.22739e+04 3.06936e+01 6.52819e+01 -9.13242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48703e+04 -1.52563e+04 -1.26112e+05 3.13178e+04 -9.47938e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 8.16207e+01 1.94104e-04 DD step 8579999 load imb.: force 20.5% Step Time Lambda 8580000 171600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08656e+03 1.21190e+04 4.07918e+01 5.90019e+01 -9.10374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49885e+04 -1.52052e+04 -1.25926e+05 3.14302e+04 -9.44956e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 6.44784e+01 1.94230e-04 DD step 8580499 load imb.: force 18.6% Step Time Lambda 8580500 171610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98927e+03 1.21681e+04 3.84355e+01 4.87998e+01 -9.06930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46406e+04 -1.52042e+04 -1.25293e+05 3.13921e+04 -9.39010e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 8.70779e+01 1.97069e-04 DD step 8580999 load imb.: force 19.3% Step Time Lambda 8581000 171620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17313e+03 1.24390e+04 2.86185e+01 4.29296e+01 -9.11757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47430e+04 -1.53687e+04 -1.25604e+05 3.13039e+04 -9.42998e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 -3.89072e+00 2.03367e-04 DD step 8581499 load imb.: force 19.4% Step Time Lambda 8581500 171630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16320e+03 1.23701e+04 2.62838e+01 3.74791e+01 -9.09597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56420e+04 -1.53963e+04 -1.26401e+05 3.17193e+04 -9.46817e+04 Temperature Pressure (bar) Constr. rmsd 3.03410e+02 -5.02819e+01 2.01849e-04 DD step 8581999 load imb.: force 17.8% Step Time Lambda 8582000 171640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98318e+03 1.23657e+04 3.25170e+01 7.60782e+01 -9.13339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47648e+04 -1.52217e+04 -1.25863e+05 3.12153e+04 -9.46477e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 -9.05784e+00 1.99428e-04 DD step 8582499 load imb.: force 20.6% Step Time Lambda 8582500 171650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15585e+03 1.21662e+04 3.48355e+01 6.05554e+01 -9.14934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39857e+04 -1.52763e+04 -1.25338e+05 3.11818e+04 -9.41561e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 -2.09530e+01 1.94957e-04 DD step 8582999 load imb.: force 19.8% Step Time Lambda 8583000 171660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06961e+03 1.23294e+04 4.16202e+01 5.98900e+01 -9.16080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43273e+04 -1.52918e+04 -1.25727e+05 3.17776e+04 -9.39490e+04 Temperature Pressure (bar) Constr. rmsd 3.03968e+02 -2.07601e+01 2.00147e-04 DD step 8583499 load imb.: force 18.0% Step Time Lambda 8583500 171670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07489e+03 1.22543e+04 2.30095e+01 6.94465e+01 -9.14381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48867e+04 -1.53838e+04 -1.26287e+05 3.12667e+04 -9.50203e+04 Temperature Pressure (bar) Constr. rmsd 2.99081e+02 4.66851e+01 1.89546e-04 DD step 8583999 load imb.: force 18.3% Step Time Lambda 8584000 171680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15014e+03 1.24452e+04 3.59001e+01 6.04572e+01 -9.12060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54154e+04 -1.53523e+04 -1.26282e+05 3.14912e+04 -9.47908e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 -3.44173e+01 1.90720e-04 DD step 8584499 load imb.: force 20.8% Step Time Lambda 8584500 171690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24662e+03 1.24536e+04 1.42486e+01 6.07450e+01 -9.15087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50809e+04 -1.54572e+04 -1.26272e+05 3.15014e+04 -9.47701e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 -4.06428e+01 2.02484e-04 DD step 8584999 load imb.: force 18.3% Step Time Lambda 8585000 171700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13040e+03 1.19710e+04 2.80454e+01 7.34327e+01 -9.08596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44422e+04 -1.51368e+04 -1.25236e+05 3.09701e+04 -9.42656e+04 Temperature Pressure (bar) Constr. rmsd 2.96244e+02 8.97099e+01 1.86686e-04 DD step 8585499 load imb.: force 20.8% Step Time Lambda 8585500 171710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07385e+03 1.22135e+04 4.38367e+01 6.02479e+01 -9.10068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49343e+04 -1.53125e+04 -1.25862e+05 3.10529e+04 -9.48092e+04 Temperature Pressure (bar) Constr. rmsd 2.97036e+02 5.25067e+01 1.87152e-04 DD step 8585999 load imb.: force 17.7% Step Time Lambda 8586000 171720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27863e+03 1.21055e+04 2.91445e+01 4.14256e+01 -9.16544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42743e+04 -1.51802e+04 -1.25654e+05 3.15255e+04 -9.41286e+04 Temperature Pressure (bar) Constr. rmsd 3.01557e+02 -3.91758e+01 1.96781e-04 DD step 8586499 load imb.: force 19.7% Step Time Lambda 8586500 171730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01517e+03 1.23636e+04 4.75196e+01 3.96283e+01 -9.09212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55034e+04 -1.52753e+04 -1.26234e+05 3.19191e+04 -9.43148e+04 Temperature Pressure (bar) Constr. rmsd 3.05322e+02 -7.89729e+01 1.96184e-04 DD step 8586999 load imb.: force 20.4% Step Time Lambda 8587000 171740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92449e+03 1.21875e+04 3.13757e+01 4.22835e+01 -9.09610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52019e+04 -1.52095e+04 -1.26187e+05 3.13261e+04 -9.48606e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 1.99995e+01 1.93108e-04 DD step 8587499 load imb.: force 19.5% Step Time Lambda 8587500 171750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04130e+03 1.22768e+04 5.25331e+01 5.54823e+01 -9.15150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49368e+04 -1.51878e+04 -1.26213e+05 3.17686e+04 -9.44448e+04 Temperature Pressure (bar) Constr. rmsd 3.03882e+02 1.62041e+01 2.00853e-04 DD step 8587999 load imb.: force 22.7% Step Time Lambda 8588000 171760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07039e+03 1.24467e+04 5.17951e+01 6.18915e+01 -9.10257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50462e+04 -1.52770e+04 -1.25718e+05 3.12531e+04 -9.44650e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 5.26202e+01 1.95233e-04 DD step 8588499 load imb.: force 20.0% Step Time Lambda 8588500 171770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94458e+03 1.23714e+04 3.48395e+01 5.56264e+01 -9.16622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41813e+04 -1.51205e+04 -1.25557e+05 3.18877e+04 -9.36698e+04 Temperature Pressure (bar) Constr. rmsd 3.05021e+02 2.27379e+00 1.99632e-04 DD step 8588999 load imb.: force 16.5% Step Time Lambda 8589000 171780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24011e+03 1.22773e+04 4.23346e+01 5.68572e+01 -9.10731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50434e+04 -1.52986e+04 -1.25798e+05 3.12939e+04 -9.45046e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 3.23566e+01 2.10217e-04 DD step 8589499 load imb.: force 20.3% Step Time Lambda 8589500 171790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86060e+03 1.19387e+04 3.83459e+01 5.16332e+01 -9.10646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44058e+04 -1.50602e+04 -1.25641e+05 3.17572e+04 -9.38841e+04 Temperature Pressure (bar) Constr. rmsd 3.03773e+02 6.86815e+00 1.83592e-04 DD step 8589999 load imb.: force 20.2% Step Time Lambda 8590000 171800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18468e+03 1.22752e+04 4.47052e+01 6.47440e+01 -9.12919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52852e+04 -1.53146e+04 -1.26322e+05 3.11379e+04 -9.51845e+04 Temperature Pressure (bar) Constr. rmsd 2.97849e+02 -9.03645e+01 2.00075e-04 DD step 8590499 load imb.: force 20.4% Step Time Lambda 8590500 171810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07094e+03 1.20851e+04 2.82097e+01 7.30975e+01 -9.11133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50510e+04 -1.51804e+04 -1.26087e+05 3.11088e+04 -9.49785e+04 Temperature Pressure (bar) Constr. rmsd 2.97571e+02 -8.35325e+00 1.94083e-04 DD step 8590999 load imb.: force 22.4% Step Time Lambda 8591000 171820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04681e+03 1.24232e+04 3.01782e+01 7.34168e+01 -9.15913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45717e+04 -1.52558e+04 -1.25845e+05 3.07986e+04 -9.50466e+04 Temperature Pressure (bar) Constr. rmsd 2.94603e+02 2.03091e+01 1.92073e-04 DD step 8591499 load imb.: force 19.3% Step Time Lambda 8591500 171830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00192e+03 1.22206e+04 2.70735e+01 7.51614e+01 -9.14570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46357e+04 -1.52003e+04 -1.25968e+05 3.12843e+04 -9.46840e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 1.04975e+01 1.87477e-04 DD step 8591999 load imb.: force 19.5% Step Time Lambda 8592000 171840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19854e+03 1.22516e+04 2.09052e+01 6.60211e+01 -9.13074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51133e+04 -1.54428e+04 -1.26326e+05 3.13905e+04 -9.49360e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 6.63270e+01 1.95202e-04 DD step 8592499 load imb.: force 20.4% Step Time Lambda 8592500 171850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19539e+03 1.21382e+04 3.30871e+01 6.48084e+01 -9.12707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51379e+04 -1.52981e+04 -1.26275e+05 3.11909e+04 -9.50843e+04 Temperature Pressure (bar) Constr. rmsd 2.98356e+02 4.04647e+01 2.03839e-04 DD step 8592999 load imb.: force 19.4% Step Time Lambda 8593000 171860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10981e+03 1.20453e+04 4.34591e+01 6.41424e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42751e+04 -1.52062e+04 -1.25472e+05 3.15650e+04 -9.39069e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 -1.57239e+01 1.94315e-04 DD step 8593499 load imb.: force 21.8% Step Time Lambda 8593500 171870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21887e+03 1.22789e+04 2.17609e+01 4.50646e+01 -9.11671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50031e+04 -1.54276e+04 -1.26033e+05 3.15388e+04 -9.44943e+04 Temperature Pressure (bar) Constr. rmsd 3.01684e+02 -2.91089e+01 1.93260e-04 DD step 8593999 load imb.: force 19.7% Step Time Lambda 8594000 171880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23572e+03 1.23514e+04 3.46235e+01 5.44744e+01 -9.14231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45439e+04 -1.53992e+04 -1.25690e+05 3.10630e+04 -9.46269e+04 Temperature Pressure (bar) Constr. rmsd 2.97133e+02 1.30792e+01 1.93156e-04 DD step 8594499 load imb.: force 19.9% Step Time Lambda 8594500 171890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29627e+03 1.23323e+04 5.16835e+01 5.93301e+01 -9.11478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53051e+04 -1.54394e+04 -1.26153e+05 3.12099e+04 -9.49429e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 -4.32929e+01 1.92794e-04 DD step 8594999 load imb.: force 19.0% Step Time Lambda 8595000 171900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16366e+03 1.21375e+04 2.32689e+01 6.88950e+01 -9.10818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46904e+04 -1.53173e+04 -1.25696e+05 3.13517e+04 -9.43446e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 -4.16599e+01 1.91127e-04 DD step 8595499 load imb.: force 19.2% Step Time Lambda 8595500 171910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81915e+03 1.21459e+04 2.18114e+01 5.03606e+01 -9.08856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49596e+04 -1.51997e+04 -1.26008e+05 3.16876e+04 -9.43201e+04 Temperature Pressure (bar) Constr. rmsd 3.03107e+02 -6.03068e+01 1.89493e-04 DD step 8595999 load imb.: force 17.4% Step Time Lambda 8596000 171920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92732e+03 1.21710e+04 1.74209e+01 7.99157e+01 -9.12878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40918e+04 -1.51597e+04 -1.25344e+05 3.08032e+04 -9.45404e+04 Temperature Pressure (bar) Constr. rmsd 2.94648e+02 -3.68935e+01 1.89699e-04 DD step 8596499 load imb.: force 19.8% Step Time Lambda 8596500 171930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11382e+03 1.22856e+04 2.70677e+01 7.20345e+01 -9.15470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46307e+04 -1.53537e+04 -1.26033e+05 3.11225e+04 -9.49104e+04 Temperature Pressure (bar) Constr. rmsd 2.97702e+02 2.22345e+01 1.93794e-04 DD step 8596999 load imb.: force 18.1% Step Time Lambda 8597000 171940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08821e+03 1.24264e+04 2.38642e+01 6.74074e+01 -9.10868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52150e+04 -1.53072e+04 -1.26003e+05 3.20491e+04 -9.39540e+04 Temperature Pressure (bar) Constr. rmsd 3.06566e+02 6.95963e+01 2.06124e-04 DD step 8597499 load imb.: force 17.1% Step Time Lambda 8597500 171950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05332e+03 1.22743e+04 3.39712e+01 5.23249e+01 -9.12735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45337e+04 -1.53212e+04 -1.25714e+05 3.17816e+04 -9.39328e+04 Temperature Pressure (bar) Constr. rmsd 3.04006e+02 4.09334e+01 1.95183e-04 DD step 8597999 load imb.: force 22.8% Step Time Lambda 8598000 171960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84369e+03 1.22749e+04 3.31783e+01 6.77556e+01 -9.09860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48434e+04 -1.51258e+04 -1.25736e+05 3.16108e+04 -9.41248e+04 Temperature Pressure (bar) Constr. rmsd 3.02373e+02 -7.73856e+01 1.99960e-04 DD step 8598499 load imb.: force 17.9% Step Time Lambda 8598500 171970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14327e+03 1.21608e+04 2.47998e+01 6.06804e+01 -9.04193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44530e+04 -1.51612e+04 -1.24644e+05 3.08694e+04 -9.37745e+04 Temperature Pressure (bar) Constr. rmsd 2.95281e+02 9.33738e+01 1.89366e-04 DD step 8598999 load imb.: force 19.0% Step Time Lambda 8599000 171980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20563e+03 1.23179e+04 2.51632e+01 8.72402e+01 -9.12813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44763e+04 -1.52793e+04 -1.25401e+05 3.13947e+04 -9.40063e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 -7.55815e+01 2.01370e-04 DD step 8599499 load imb.: force 18.1% Step Time Lambda 8599500 171990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33553e+03 1.22088e+04 2.70485e+01 8.75055e+01 -9.17871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46297e+04 -1.52701e+04 -1.26028e+05 3.11920e+04 -9.48360e+04 Temperature Pressure (bar) Constr. rmsd 2.98367e+02 -2.90299e+01 1.91669e-04 DD step 8599999 load imb.: force 21.4% Step Time Lambda 8600000 172000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99902e+03 1.22478e+04 2.99400e+01 6.54436e+01 -9.05492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46728e+04 -1.53288e+04 -1.25209e+05 3.12936e+04 -9.39151e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 7.92655e+00 1.98825e-04 DD step 8600499 load imb.: force 18.6% Step Time Lambda 8600500 172010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12226e+03 1.22349e+04 2.01216e+01 6.62026e+01 -9.11386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.52809e+04 -1.25868e+05 3.09639e+04 -9.49042e+04 Temperature Pressure (bar) Constr. rmsd 2.96185e+02 9.44944e+00 2.04358e-04 DD step 8600999 load imb.: force 18.8% Step Time Lambda 8601000 172020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20411e+03 1.22053e+04 2.02056e+01 5.59498e+01 -9.11121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46412e+04 -1.52528e+04 -1.25521e+05 3.14598e+04 -9.40608e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 1.75543e+01 2.00708e-04 DD step 8601499 load imb.: force 17.3% Step Time Lambda 8601500 172030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97807e+03 1.21745e+04 3.09205e+01 3.89875e+01 -9.07475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46526e+04 -1.51598e+04 -1.25337e+05 3.15274e+04 -9.38100e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -4.29046e+01 1.99593e-04 DD step 8601999 load imb.: force 19.1% Step Time Lambda 8602000 172040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07850e+03 1.21846e+04 3.68169e+01 6.37632e+01 -9.12472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46641e+04 -1.52599e+04 -1.25808e+05 3.12111e+04 -9.45964e+04 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 3.58207e+01 1.92564e-04 DD step 8602499 load imb.: force 17.2% Step Time Lambda 8602500 172050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98700e+03 1.22437e+04 2.90196e+01 6.08972e+01 -9.10156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56117e+04 -1.52684e+04 -1.26575e+05 3.15021e+04 -9.50730e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 3.28558e+00 2.00324e-04 DD step 8602999 load imb.: force 20.6% Step Time Lambda 8603000 172060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03731e+03 1.22976e+04 1.80921e+01 7.31158e+01 -9.12617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48154e+04 -1.52092e+04 -1.25860e+05 3.16802e+04 -9.41800e+04 Temperature Pressure (bar) Constr. rmsd 3.03037e+02 -3.77394e+00 1.89268e-04 DD step 8603499 load imb.: force 19.3% Step Time Lambda 8603500 172070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08578e+03 1.20528e+04 3.50739e+01 4.55410e+01 -9.12650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40804e+04 -1.50828e+04 -1.25209e+05 3.17681e+04 -9.34409e+04 Temperature Pressure (bar) Constr. rmsd 3.03877e+02 3.84532e+01 2.01831e-04 DD step 8603999 load imb.: force 21.3% Step Time Lambda 8604000 172080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90339e+03 1.24238e+04 2.70302e+01 7.25139e+01 -9.08077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49222e+04 -1.53928e+04 -1.25696e+05 3.12338e+04 -9.44621e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 -9.10459e+01 1.92485e-04 DD step 8604499 load imb.: force 19.9% Step Time Lambda 8604500 172090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27725e+03 1.22303e+04 4.87175e+01 7.10005e+01 -9.11778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49384e+04 -1.54921e+04 -1.25981e+05 3.11830e+04 -9.47980e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 1.65668e+01 2.04328e-04 DD step 8604999 load imb.: force 19.9% Step Time Lambda 8605000 172100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00090e+03 1.23817e+04 3.14916e+01 5.56808e+01 -9.08707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46993e+04 -1.53328e+04 -1.25433e+05 3.16848e+04 -9.37483e+04 Temperature Pressure (bar) Constr. rmsd 3.03081e+02 -3.80157e-01 1.93058e-04 DD step 8605499 load imb.: force 17.8% Step Time Lambda 8605500 172110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12275e+03 1.21259e+04 3.38340e+01 5.40307e+01 -9.10572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46562e+04 -1.51161e+04 -1.25493e+05 3.16665e+04 -9.38266e+04 Temperature Pressure (bar) Constr. rmsd 3.02905e+02 -3.01062e+01 1.93717e-04 DD step 8605999 load imb.: force 23.7% Step Time Lambda 8606000 172120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91811e+03 1.22910e+04 3.21803e+01 4.86765e+01 -9.13701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47834e+04 -1.52344e+04 -1.26098e+05 3.14435e+04 -9.46544e+04 Temperature Pressure (bar) Constr. rmsd 3.00773e+02 4.24312e+01 1.94975e-04 DD step 8606499 load imb.: force 22.6% Step Time Lambda 8606500 172130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11789e+03 1.22222e+04 3.41162e+01 6.46570e+01 -9.14722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41869e+04 -1.52072e+04 -1.25427e+05 3.15008e+04 -9.39266e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 -1.13017e+01 1.96936e-04 DD step 8606999 load imb.: force 18.9% Step Time Lambda 8607000 172140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17853e+03 1.20235e+04 3.53559e+01 6.47484e+01 -9.02828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46692e+04 -1.51518e+04 -1.24802e+05 3.12167e+04 -9.35849e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 2.02973e+00 1.91845e-04 DD step 8607499 load imb.: force 21.9% Step Time Lambda 8607500 172150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17568e+03 1.23896e+04 2.97391e+01 5.93449e+01 -9.08762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50084e+04 -1.51956e+04 -1.25426e+05 3.10328e+04 -9.43931e+04 Temperature Pressure (bar) Constr. rmsd 2.96844e+02 -4.87418e+01 1.86391e-04 DD step 8607999 load imb.: force 19.6% Step Time Lambda 8608000 172160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00981e+03 1.21611e+04 3.11923e+01 5.83682e+01 -9.13228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47940e+04 -1.51982e+04 -1.26055e+05 3.12409e+04 -9.48136e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 5.04201e+01 2.01365e-04 DD step 8608499 load imb.: force 19.7% Step Time Lambda 8608500 172170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08605e+03 1.21918e+04 2.88559e+01 5.75305e+01 -9.01704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45647e+04 -1.52184e+04 -1.24589e+05 3.15947e+04 -9.29947e+04 Temperature Pressure (bar) Constr. rmsd 3.02218e+02 3.38052e+01 1.96380e-04 DD step 8608999 load imb.: force 20.0% Step Time Lambda 8609000 172180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35172e+03 1.22506e+04 2.73160e+01 5.12594e+01 -9.10249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47153e+04 -1.52439e+04 -1.25303e+05 3.11755e+04 -9.41276e+04 Temperature Pressure (bar) Constr. rmsd 2.98209e+02 6.62998e+01 1.85283e-04 DD step 8609499 load imb.: force 19.5% Step Time Lambda 8609500 172190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12773e+03 1.22866e+04 2.97049e+01 7.74594e+01 -9.18685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43087e+04 -1.53360e+04 -1.25992e+05 3.14347e+04 -9.45570e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 -4.99906e+01 1.98250e-04 DD step 8609999 load imb.: force 15.9% Step Time Lambda 8610000 172200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30416e+03 1.22278e+04 2.60104e+01 4.69154e+01 -9.14997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47775e+04 -1.52509e+04 -1.25923e+05 3.13582e+04 -9.45650e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 8.09571e+01 1.93677e-04 DD step 8610499 load imb.: force 18.9% Step Time Lambda 8610500 172210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11789e+03 1.25990e+04 2.64186e+01 8.74137e+01 -9.12352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51378e+04 -1.54680e+04 -1.26010e+05 3.12648e+04 -9.47455e+04 Temperature Pressure (bar) Constr. rmsd 2.99063e+02 6.82007e+01 1.89931e-04 DD step 8610999 load imb.: force 18.5% Step Time Lambda 8611000 172220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15134e+03 1.22558e+04 3.15334e+01 5.61781e+01 -9.11257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50209e+04 -1.52335e+04 -1.25885e+05 3.11957e+04 -9.46895e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 -7.79767e+01 1.81819e-04 DD step 8611499 load imb.: force 18.8% Step Time Lambda 8611500 172230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15975e+03 1.22336e+04 2.44044e+01 5.41754e+01 -9.17494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49453e+04 -1.51589e+04 -1.26382e+05 3.14350e+04 -9.49466e+04 Temperature Pressure (bar) Constr. rmsd 3.00691e+02 -2.66855e+00 1.97255e-04 DD step 8611999 load imb.: force 21.7% Step Time Lambda 8612000 172240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10707e+03 1.23351e+04 2.40180e+01 7.26405e+01 -9.16106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49010e+04 -1.53544e+04 -1.26327e+05 3.14973e+04 -9.48297e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 -4.27053e+01 1.93507e-04 DD step 8612499 load imb.: force 19.1% Step Time Lambda 8612500 172250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98988e+03 1.23265e+04 1.64340e+01 7.38106e+01 -9.11813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45360e+04 -1.50968e+04 -1.25408e+05 3.11876e+04 -9.42199e+04 Temperature Pressure (bar) Constr. rmsd 2.98324e+02 -4.55995e+01 1.83364e-04 DD step 8612999 load imb.: force 18.3% Step Time Lambda 8613000 172260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01712e+03 1.22190e+04 2.84910e+01 6.79736e+01 -9.13239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45195e+04 -1.50779e+04 -1.25589e+05 3.17656e+04 -9.38231e+04 Temperature Pressure (bar) Constr. rmsd 3.03854e+02 -8.14979e+00 2.03210e-04 DD step 8613499 load imb.: force 20.7% Step Time Lambda 8613500 172270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12598e+03 1.20057e+04 2.80241e+01 5.61534e+01 -9.10208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43749e+04 -1.52316e+04 -1.25411e+05 3.13287e+04 -9.40827e+04 Temperature Pressure (bar) Constr. rmsd 2.99674e+02 1.74204e+01 1.94834e-04 DD step 8613999 load imb.: force 20.4% Step Time Lambda 8614000 172280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09929e+03 1.20103e+04 2.10989e+01 6.03423e+01 -9.13591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44957e+04 -1.52354e+04 -1.25899e+05 3.18036e+04 -9.40956e+04 Temperature Pressure (bar) Constr. rmsd 3.04217e+02 3.18136e+00 1.83250e-04 DD step 8614499 load imb.: force 19.0% Step Time Lambda 8614500 172290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92253e+03 1.22578e+04 2.45673e+01 5.29949e+01 -9.09848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45189e+04 -1.51364e+04 -1.25382e+05 3.09972e+04 -9.43850e+04 Temperature Pressure (bar) Constr. rmsd 2.96504e+02 -6.13872e+01 1.92931e-04 DD step 8614999 load imb.: force 20.4% Step Time Lambda 8615000 172300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13155e+03 1.20794e+04 2.75360e+01 5.22047e+01 -9.12652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46652e+04 -1.51757e+04 -1.25815e+05 3.16120e+04 -9.42035e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 6.62430e+01 2.04168e-04 DD step 8615499 load imb.: force 19.6% Step Time Lambda 8615500 172310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05109e+03 1.21520e+04 2.50051e+01 5.17759e+01 -9.05156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46225e+04 -1.51222e+04 -1.24980e+05 3.13571e+04 -9.36234e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 -6.66408e+01 1.86036e-04 DD step 8615999 load imb.: force 24.6% Step Time Lambda 8616000 172320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17189e+03 1.22828e+04 3.56806e+01 5.60744e+01 -9.14657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42226e+04 -1.53267e+04 -1.25469e+05 3.16921e+04 -9.37765e+04 Temperature Pressure (bar) Constr. rmsd 3.03150e+02 -2.32289e+01 2.18911e-04 DD step 8616499 load imb.: force 18.8% Step Time Lambda 8616500 172330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77493e+03 1.22465e+04 2.81527e+01 5.57024e+01 -9.02828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45808e+04 -1.50776e+04 -1.24836e+05 3.12191e+04 -9.36168e+04 Temperature Pressure (bar) Constr. rmsd 2.98626e+02 -9.87464e+01 1.92666e-04 DD step 8616999 load imb.: force 17.6% Step Time Lambda 8617000 172340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09928e+03 1.22632e+04 4.64989e+01 5.54411e+01 -9.10861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45930e+04 -1.52622e+04 -1.25477e+05 3.18424e+04 -9.36345e+04 Temperature Pressure (bar) Constr. rmsd 3.04588e+02 1.90955e+01 1.95815e-04 DD step 8617499 load imb.: force 17.5% Step Time Lambda 8617500 172350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26319e+03 1.24533e+04 3.46946e+01 5.19930e+01 -9.12994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52025e+04 -1.54065e+04 -1.26105e+05 3.10553e+04 -9.50499e+04 Temperature Pressure (bar) Constr. rmsd 2.97059e+02 8.41002e+01 1.96729e-04 DD step 8617999 load imb.: force 21.7% Step Time Lambda 8618000 172360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99320e+03 1.23920e+04 3.20668e+01 5.85995e+01 -9.05940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50196e+04 -1.53117e+04 -1.25449e+05 3.10079e+04 -9.44415e+04 Temperature Pressure (bar) Constr. rmsd 2.96606e+02 4.08453e+01 1.86679e-04 DD step 8618499 load imb.: force 20.0% Step Time Lambda 8618500 172370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08154e+03 1.23864e+04 2.78124e+01 6.09195e+01 -9.10550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51955e+04 -1.54608e+04 -1.26155e+05 3.13195e+04 -9.48351e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 -4.40772e+01 1.97883e-04 DD step 8618999 load imb.: force 17.9% Step Time Lambda 8619000 172380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01899e+03 1.21243e+04 3.50813e+01 7.85009e+01 -9.11812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43084e+04 -1.52447e+04 -1.25477e+05 3.08725e+04 -9.46049e+04 Temperature Pressure (bar) Constr. rmsd 2.95310e+02 -2.38968e+01 1.79712e-04 DD step 8619499 load imb.: force 21.7% Step Time Lambda 8619500 172390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95956e+03 1.22913e+04 2.77448e+01 3.77583e+01 -9.09823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49821e+04 -1.52193e+04 -1.25867e+05 3.11552e+04 -9.47122e+04 Temperature Pressure (bar) Constr. rmsd 2.98014e+02 -1.88847e+00 2.02167e-04 DD step 8619999 load imb.: force 18.4% Step Time Lambda 8620000 172400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07686e+03 1.20602e+04 4.42785e+01 6.83733e+01 -9.08740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50080e+04 -1.52564e+04 -1.25889e+05 3.12692e+04 -9.46194e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 6.55346e+01 1.96498e-04 DD step 8620499 load imb.: force 19.6% Step Time Lambda 8620500 172410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19660e+03 1.23266e+04 2.63789e+01 6.61288e+01 -9.15033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50775e+04 -1.54057e+04 -1.26371e+05 3.14705e+04 -9.49003e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 9.90803e+01 2.04415e-04 DD step 8620999 load imb.: force 19.5% Step Time Lambda 8621000 172420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96468e+03 1.22888e+04 3.58421e+01 7.15701e+01 -9.06004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50138e+04 -1.53768e+04 -1.25630e+05 3.14344e+04 -9.41956e+04 Temperature Pressure (bar) Constr. rmsd 3.00685e+02 6.90632e+01 1.90353e-04 DD step 8621499 load imb.: force 21.6% Step Time Lambda 8621500 172430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20780e+03 1.22640e+04 3.03980e+01 7.21827e+01 -9.10308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46738e+04 -1.53653e+04 -1.25495e+05 3.15000e+04 -9.39954e+04 Temperature Pressure (bar) Constr. rmsd 3.01313e+02 5.82263e+01 2.00529e-04 DD step 8621999 load imb.: force 28.4% Step Time Lambda 8622000 172440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98995e+03 1.21069e+04 2.57739e+01 6.21105e+01 -9.14481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43086e+04 -1.51813e+04 -1.25753e+05 3.16492e+04 -9.41041e+04 Temperature Pressure (bar) Constr. rmsd 3.02740e+02 -3.87612e+01 2.02809e-04 DD step 8622499 load imb.: force 19.3% Step Time Lambda 8622500 172450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98621e+03 1.21834e+04 3.03723e+01 5.91199e+01 -9.13729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48397e+04 -1.53358e+04 -1.26289e+05 3.15120e+04 -9.47772e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 -3.96633e+01 1.97527e-04 DD step 8622999 load imb.: force 19.9% Step Time Lambda 8623000 172460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07867e+03 1.23385e+04 2.49118e+01 5.64406e+01 -9.11346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54058e+04 -1.54322e+04 -1.26474e+05 3.08263e+04 -9.56477e+04 Temperature Pressure (bar) Constr. rmsd 2.94869e+02 7.79078e+01 2.04825e-04 DD step 8623499 load imb.: force 19.0% Step Time Lambda 8623500 172470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06190e+03 1.21804e+04 2.21918e+01 6.70772e+01 -9.12586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50009e+04 -1.53637e+04 -1.26292e+05 3.12024e+04 -9.50892e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 -6.74158e+00 1.98295e-04 DD step 8623999 load imb.: force 20.8% Step Time Lambda 8624000 172480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14563e+03 1.21552e+04 3.03347e+01 5.57268e+01 -9.06304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49290e+04 -1.53559e+04 -1.25528e+05 3.12140e+04 -9.43145e+04 Temperature Pressure (bar) Constr. rmsd 2.98577e+02 -1.02979e+02 1.91187e-04 DD step 8624499 load imb.: force 21.2% Step Time Lambda 8624500 172490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00591e+03 1.23615e+04 4.21443e+01 7.05126e+01 -9.10505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47398e+04 -1.53128e+04 -1.25623e+05 3.08593e+04 -9.47638e+04 Temperature Pressure (bar) Constr. rmsd 2.95184e+02 3.63646e+01 2.02280e-04 DD step 8624999 load imb.: force 20.0% Step Time Lambda 8625000 172500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99754e+03 1.23201e+04 2.04851e+01 5.33487e+01 -9.12836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45667e+04 -1.52818e+04 -1.25741e+05 3.15320e+04 -9.42086e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 -6.58807e+01 1.98422e-04 DD step 8625499 load imb.: force 21.4% Step Time Lambda 8625500 172510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09245e+03 1.21607e+04 3.07335e+01 7.76486e+01 -9.12004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48561e+04 -1.52067e+04 -1.25902e+05 3.13390e+04 -9.45626e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 -2.35726e+01 1.98730e-04 DD step 8625999 load imb.: force 20.9% Step Time Lambda 8626000 172520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05580e+03 1.23935e+04 2.31263e+01 7.19716e+01 -9.06773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51591e+04 -1.53199e+04 -1.25612e+05 3.11387e+04 -9.44733e+04 Temperature Pressure (bar) Constr. rmsd 2.97857e+02 -5.26835e+01 1.93023e-04 DD step 8626499 load imb.: force 18.5% Step Time Lambda 8626500 172530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21291e+03 1.25035e+04 4.54086e+01 6.89941e+01 -9.11434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54734e+04 -1.54767e+04 -1.26263e+05 3.13828e+04 -9.48798e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 1.18726e+02 1.92419e-04 DD step 8626999 load imb.: force 20.6% Step Time Lambda 8627000 172540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99108e+03 1.21017e+04 4.50091e+01 4.46524e+01 -9.13171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49117e+04 -1.52436e+04 -1.26290e+05 3.11861e+04 -9.51038e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 7.90576e+01 2.05314e-04 DD step 8627499 load imb.: force 23.3% Step Time Lambda 8627500 172550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12747e+03 1.22671e+04 3.05231e+01 4.63951e+01 -9.10898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49951e+04 -1.53886e+04 -1.26002e+05 3.13705e+04 -9.46315e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 4.83790e+01 1.93226e-04 DD step 8627999 load imb.: force 20.4% Step Time Lambda 8628000 172560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17157e+03 1.22048e+04 2.21579e+01 7.23763e+01 -9.08117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49509e+04 -1.53799e+04 -1.25672e+05 3.19981e+04 -9.36735e+04 Temperature Pressure (bar) Constr. rmsd 3.06077e+02 3.14955e+00 1.94366e-04 DD step 8628499 load imb.: force 18.4% Step Time Lambda 8628500 172570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18122e+03 1.22761e+04 4.00184e+01 4.99871e+01 -9.12098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48185e+04 -1.53452e+04 -1.25826e+05 3.14144e+04 -9.44118e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 1.22905e+02 2.00046e-04 DD step 8628999 load imb.: force 21.0% Step Time Lambda 8629000 172580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27805e+03 1.23334e+04 3.87388e+01 5.75942e+01 -9.13921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49597e+04 -1.54229e+04 -1.26067e+05 3.15134e+04 -9.45535e+04 Temperature Pressure (bar) Constr. rmsd 3.01441e+02 -3.48718e+01 1.98532e-04 DD step 8629499 load imb.: force 17.6% Step Time Lambda 8629500 172590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03535e+03 1.20740e+04 3.44824e+01 6.02770e+01 -9.16523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42144e+04 -1.52510e+04 -1.25914e+05 3.10531e+04 -9.48605e+04 Temperature Pressure (bar) Constr. rmsd 2.97038e+02 -3.63506e+01 1.96722e-04 DD step 8629999 load imb.: force 18.3% Step Time Lambda 8630000 172600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15785e+03 1.22743e+04 2.46645e+01 7.25699e+01 -9.09857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53009e+04 -1.53041e+04 -1.26061e+05 3.16941e+04 -9.43672e+04 Temperature Pressure (bar) Constr. rmsd 3.03170e+02 9.99576e+01 2.01990e-04 DD step 8630499 load imb.: force 21.2% Step Time Lambda 8630500 172610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06165e+03 1.23012e+04 2.27414e+01 7.98253e+01 -9.15091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44585e+04 -1.52901e+04 -1.25792e+05 3.07320e+04 -9.50603e+04 Temperature Pressure (bar) Constr. rmsd 2.93966e+02 -1.11012e+02 1.98434e-04 DD step 8630999 load imb.: force 19.5% Step Time Lambda 8631000 172620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10827e+03 1.21483e+04 2.80868e+01 5.55017e+01 -9.10570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46481e+04 -1.50780e+04 -1.25443e+05 3.15372e+04 -9.39058e+04 Temperature Pressure (bar) Constr. rmsd 3.01669e+02 2.05359e+01 1.88194e-04 DD step 8631499 load imb.: force 20.7% Step Time Lambda 8631500 172630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10569e+03 1.18711e+04 2.80264e+01 6.36302e+01 -9.08017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40179e+04 -1.49965e+04 -1.24748e+05 3.14945e+04 -9.32531e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 -4.87048e+00 1.90599e-04 DD step 8631999 load imb.: force 19.4% Step Time Lambda 8632000 172640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06505e+03 1.22885e+04 2.57802e+01 6.31307e+01 -9.06453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46009e+04 -1.52246e+04 -1.25028e+05 3.15106e+04 -9.35178e+04 Temperature Pressure (bar) Constr. rmsd 3.01414e+02 1.18014e-01 2.02499e-04 DD step 8632499 load imb.: force 21.2% Step Time Lambda 8632500 172650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11089e+03 1.21882e+04 3.47382e+01 5.56637e+01 -9.10029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51147e+04 -1.52168e+04 -1.25945e+05 3.12199e+04 -9.47250e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 -4.20870e+01 1.99792e-04 DD step 8632999 load imb.: force 22.3% Step Time Lambda 8633000 172660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10026e+03 1.23614e+04 3.30128e+01 5.22989e+01 -9.11452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48691e+04 -1.52688e+04 -1.25736e+05 3.10895e+04 -9.46466e+04 Temperature Pressure (bar) Constr. rmsd 2.97386e+02 -3.24635e+01 1.90038e-04 DD step 8633499 load imb.: force 20.4% Step Time Lambda 8633500 172670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16999e+03 1.20982e+04 3.58058e+01 4.98388e+01 -9.12893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42125e+04 -1.51798e+04 -1.25328e+05 3.16463e+04 -9.36815e+04 Temperature Pressure (bar) Constr. rmsd 3.02712e+02 3.08145e+01 1.88630e-04 DD step 8633999 load imb.: force 18.8% Step Time Lambda 8634000 172680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96636e+03 1.20691e+04 3.03906e+01 5.40740e+01 -9.12986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46914e+04 -1.52331e+04 -1.26103e+05 3.11814e+04 -9.49217e+04 Temperature Pressure (bar) Constr. rmsd 2.98266e+02 7.53511e+01 1.95396e-04 DD step 8634499 load imb.: force 19.2% Step Time Lambda 8634500 172690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11114e+03 1.22815e+04 4.07299e+01 7.61571e+01 -9.13432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49466e+04 -1.53854e+04 -1.26166e+05 3.12047e+04 -9.49609e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 -7.95675e+01 1.79806e-04 DD step 8634999 load imb.: force 18.7% Step Time Lambda 8635000 172700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07625e+03 1.21340e+04 3.02233e+01 6.16782e+01 -9.10481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48565e+04 -1.52933e+04 -1.25896e+05 3.12394e+04 -9.46563e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 -6.59105e+01 1.91587e-04 DD step 8635499 load imb.: force 22.2% Step Time Lambda 8635500 172710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23341e+03 1.22842e+04 3.70068e+01 5.76587e+01 -9.13205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52264e+04 -1.53559e+04 -1.26291e+05 3.10293e+04 -9.52612e+04 Temperature Pressure (bar) Constr. rmsd 2.96810e+02 2.83488e+01 1.98752e-04 DD step 8635999 load imb.: force 20.6% Step Time Lambda 8636000 172720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03331e+03 1.24280e+04 4.78055e+01 7.27297e+01 -9.10088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45386e+04 -1.53583e+04 -1.25324e+05 3.19135e+04 -9.34105e+04 Temperature Pressure (bar) Constr. rmsd 3.05268e+02 -1.28381e+02 2.00302e-04 DD step 8636499 load imb.: force 17.1% Step Time Lambda 8636500 172730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02500e+03 1.22548e+04 3.74125e+01 6.42933e+01 -9.07526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52893e+04 -1.51806e+04 -1.25841e+05 3.12726e+04 -9.45684e+04 Temperature Pressure (bar) Constr. rmsd 2.99138e+02 5.74396e+01 1.93506e-04 DD step 8636999 load imb.: force 18.7% Step Time Lambda 8637000 172740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19046e+03 1.20331e+04 3.29187e+01 6.59509e+01 -9.08221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44592e+04 -1.52384e+04 -1.25197e+05 3.17598e+04 -9.34374e+04 Temperature Pressure (bar) Constr. rmsd 3.03798e+02 1.75808e+01 1.83160e-04 DD step 8637499 load imb.: force 20.4% Step Time Lambda 8637500 172750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06674e+03 1.22983e+04 2.91107e+01 6.65107e+01 -9.12452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51757e+04 -1.53022e+04 -1.26262e+05 3.13728e+04 -9.48895e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 7.85337e+01 1.94798e-04 DD step 8637999 load imb.: force 21.8% Step Time Lambda 8638000 172760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15344e+03 1.22448e+04 2.40713e+01 7.76248e+01 -9.15283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47874e+04 -1.52957e+04 -1.26111e+05 3.12308e+04 -9.48806e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 2.65811e+01 1.90564e-04 DD step 8638499 load imb.: force 18.8% Step Time Lambda 8638500 172770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98425e+03 1.21485e+04 3.11886e+01 6.79336e+01 -9.11654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47799e+04 -1.52203e+04 -1.25934e+05 3.14988e+04 -9.44349e+04 Temperature Pressure (bar) Constr. rmsd 3.01301e+02 -1.39771e+01 1.94978e-04 DD step 8638999 load imb.: force 20.1% Step Time Lambda 8639000 172780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18360e+03 1.22231e+04 2.99247e+01 5.29423e+01 -9.14575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45199e+04 -1.52868e+04 -1.25775e+05 3.16318e+04 -9.41428e+04 Temperature Pressure (bar) Constr. rmsd 3.02574e+02 -4.84842e+01 1.98566e-04 DD step 8639499 load imb.: force 19.0% Step Time Lambda 8639500 172790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08025e+03 1.22148e+04 2.91945e+01 5.61129e+01 -9.10113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47571e+04 -1.52278e+04 -1.25616e+05 3.13040e+04 -9.43118e+04 Temperature Pressure (bar) Constr. rmsd 2.99438e+02 -8.52389e+01 1.98807e-04 DD step 8639999 load imb.: force 17.8% Step Time Lambda 8640000 172800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92174e+03 1.20032e+04 3.12326e+01 4.80658e+01 -9.13353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41585e+04 -1.50610e+04 -1.25551e+05 3.18738e+04 -9.36768e+04 Temperature Pressure (bar) Constr. rmsd 3.04888e+02 8.21097e+01 2.06330e-04 DD step 8640499 load imb.: force 17.6% Step Time Lambda 8640500 172810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18371e+03 1.22099e+04 2.89135e+01 5.20213e+01 -9.08561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45778e+04 -1.54453e+04 -1.25405e+05 3.15748e+04 -9.38298e+04 Temperature Pressure (bar) Constr. rmsd 3.02028e+02 -8.27669e+01 1.87171e-04 DD step 8640999 load imb.: force 17.4% Step Time Lambda 8641000 172820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99361e+03 1.20112e+04 4.52995e+01 5.68148e+01 -9.08540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46505e+04 -1.51116e+04 -1.25509e+05 3.17794e+04 -9.37298e+04 Temperature Pressure (bar) Constr. rmsd 3.03985e+02 5.14838e+01 2.01912e-04 DD step 8641499 load imb.: force 19.7% Step Time Lambda 8641500 172830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15909e+03 1.21848e+04 4.26462e+01 5.35733e+01 -9.06794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46235e+04 -1.53540e+04 -1.25217e+05 3.11393e+04 -9.40776e+04 Temperature Pressure (bar) Constr. rmsd 2.97863e+02 1.34571e+01 2.07771e-04 DD step 8641999 load imb.: force 22.2% Step Time Lambda 8642000 172840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08452e+03 1.23158e+04 4.64335e+01 8.49879e+01 -9.15125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42939e+04 -1.52997e+04 -1.25574e+05 3.14249e+04 -9.41494e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 -2.86109e+01 2.05648e-04 DD step 8642499 load imb.: force 20.2% Step Time Lambda 8642500 172850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93125e+03 1.20889e+04 1.49539e+01 6.28138e+01 -9.11094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44956e+04 -1.50961e+04 -1.25603e+05 3.10904e+04 -9.45128e+04 Temperature Pressure (bar) Constr. rmsd 2.97395e+02 4.63227e+01 1.90305e-04 DD step 8642999 load imb.: force 20.3% Step Time Lambda 8643000 172860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09387e+03 1.22505e+04 2.92869e+01 7.91622e+01 -9.11367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47728e+04 -1.52766e+04 -1.25733e+05 3.14523e+04 -9.42811e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 -8.99076e+01 1.88319e-04 DD step 8643499 load imb.: force 18.0% Step Time Lambda 8643500 172870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12181e+03 1.23975e+04 3.36765e+01 5.95484e+01 -9.12647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49432e+04 -1.52642e+04 -1.25860e+05 3.11121e+04 -9.47474e+04 Temperature Pressure (bar) Constr. rmsd 2.97602e+02 -4.08086e+01 2.00669e-04 DD step 8643999 load imb.: force 24.0% Step Time Lambda 8644000 172880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02569e+03 1.22834e+04 2.37741e+01 4.39812e+01 -9.08739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48632e+04 -1.51868e+04 -1.25547e+05 3.10960e+04 -9.44509e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 1.58890e+01 1.94475e-04 DD step 8644499 load imb.: force 22.3% Step Time Lambda 8644500 172890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23018e+03 1.24907e+04 3.26044e+01 5.84782e+01 -9.09968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54753e+04 -1.54711e+04 -1.26131e+05 3.13986e+04 -9.47327e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 7.79077e+01 1.94337e-04 DD step 8644999 load imb.: force 21.5% Step Time Lambda 8645000 172900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10667e+03 1.22175e+04 1.71439e+01 5.77535e+01 -9.17699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49680e+04 -1.53025e+04 -1.26641e+05 3.14277e+04 -9.52136e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 -1.87677e+01 1.94920e-04 DD step 8645499 load imb.: force 18.7% Step Time Lambda 8645500 172910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03635e+03 1.20690e+04 3.56386e+01 9.13757e+01 -9.09031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50594e+04 -1.52965e+04 -1.26027e+05 3.16743e+04 -9.43524e+04 Temperature Pressure (bar) Constr. rmsd 3.02980e+02 6.15031e+01 2.06589e-04 DD step 8645999 load imb.: force 18.7% Step Time Lambda 8646000 172920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91906e+03 1.25040e+04 3.33901e+01 5.79721e+01 -9.16516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44346e+04 -1.51526e+04 -1.25724e+05 3.14224e+04 -9.43020e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -8.95912e+01 2.03128e-04 DD step 8646499 load imb.: force 19.1% Step Time Lambda 8646500 172930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22756e+03 1.21804e+04 2.36079e+01 7.94613e+01 -9.14429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45698e+04 -1.52666e+04 -1.25768e+05 3.11903e+04 -9.45780e+04 Temperature Pressure (bar) Constr. rmsd 2.98351e+02 1.13047e+00 1.87665e-04 DD step 8646999 load imb.: force 22.1% Step Time Lambda 8647000 172940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94928e+03 1.23089e+04 3.46824e+01 4.82675e+01 -9.12841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47870e+04 -1.53818e+04 -1.26112e+05 3.07793e+04 -9.53325e+04 Temperature Pressure (bar) Constr. rmsd 2.94419e+02 7.54878e+01 1.86326e-04 DD step 8647499 load imb.: force 17.6% Step Time Lambda 8647500 172950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15091e+03 1.20618e+04 3.72895e+01 7.18524e+01 -9.11469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48115e+04 -1.53310e+04 -1.25968e+05 3.09816e+04 -9.49860e+04 Temperature Pressure (bar) Constr. rmsd 2.96354e+02 -2.17304e+01 1.87268e-04 DD step 8647999 load imb.: force 20.1% Step Time Lambda 8648000 172960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27030e+03 1.23114e+04 2.87935e+01 6.69272e+01 -9.12899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49027e+04 -1.53074e+04 -1.25823e+05 3.13132e+04 -9.45093e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 -4.80409e+01 2.03804e-04 DD step 8648499 load imb.: force 19.9% Step Time Lambda 8648500 172970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26222e+03 1.24860e+04 3.87839e+01 5.77962e+01 -9.10902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53005e+04 -1.53821e+04 -1.25928e+05 3.16345e+04 -9.42935e+04 Temperature Pressure (bar) Constr. rmsd 3.02599e+02 4.74926e+00 1.98664e-04 DD step 8648999 load imb.: force 19.1% Step Time Lambda 8649000 172980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24097e+03 1.23374e+04 5.14791e+01 5.73349e+01 -9.15091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43872e+04 -1.52461e+04 -1.25455e+05 3.12705e+04 -9.41847e+04 Temperature Pressure (bar) Constr. rmsd 2.99117e+02 6.20223e+01 1.98992e-04 DD step 8649499 load imb.: force 21.8% Step Time Lambda 8649500 172990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81697e+03 1.22798e+04 2.42266e+01 8.03019e+01 -9.10663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54619e+04 -1.52537e+04 -1.26581e+05 3.14262e+04 -9.51545e+04 Temperature Pressure (bar) Constr. rmsd 3.00607e+02 -2.91005e+01 1.96887e-04 DD step 8649999 load imb.: force 20.6% Step Time Lambda 8650000 173000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84384e+03 1.25130e+04 2.58231e+01 4.66908e+01 -9.10604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54614e+04 -1.53816e+04 -1.26474e+05 3.12000e+04 -9.52741e+04 Temperature Pressure (bar) Constr. rmsd 2.98443e+02 -5.04315e+01 1.87233e-04 DD step 8650499 load imb.: force 19.5% Step Time Lambda 8650500 173010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09302e+03 1.23605e+04 3.51901e+01 5.87440e+01 -9.09920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50815e+04 -1.52653e+04 -1.25791e+05 3.18504e+04 -9.39410e+04 Temperature Pressure (bar) Constr. rmsd 3.04665e+02 3.32018e+01 2.00186e-04 DD step 8650999 load imb.: force 20.0% Step Time Lambda 8651000 173020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14246e+03 1.21589e+04 2.51452e+01 6.52094e+01 -9.08418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49513e+04 -1.51648e+04 -1.25566e+05 3.10718e+04 -9.44944e+04 Temperature Pressure (bar) Constr. rmsd 2.97216e+02 4.83313e+01 1.83108e-04 DD step 8651499 load imb.: force 15.1% Step Time Lambda 8651500 173030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96222e+03 1.22096e+04 4.18343e+01 4.97208e+01 -9.11013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47321e+04 -1.51753e+04 -1.25745e+05 3.09087e+04 -9.48367e+04 Temperature Pressure (bar) Constr. rmsd 2.95657e+02 -1.09991e+02 1.96183e-04 DD step 8651999 load imb.: force 18.2% Step Time Lambda 8652000 173040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80669e+03 1.20113e+04 2.07505e+01 6.74320e+01 -9.10193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43413e+04 -1.50069e+04 -1.25461e+05 3.13925e+04 -9.40689e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -5.72515e+01 1.89724e-04 DD step 8652499 load imb.: force 23.1% Step Time Lambda 8652500 173050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20976e+03 1.21760e+04 3.81114e+01 6.94549e+01 -9.10292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50688e+04 -1.52950e+04 -1.25900e+05 3.10579e+04 -9.48418e+04 Temperature Pressure (bar) Constr. rmsd 2.97084e+02 -7.04543e+01 1.88423e-04 DD step 8652999 load imb.: force 19.6% Step Time Lambda 8653000 173060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97255e+03 1.22618e+04 3.02693e+01 6.86285e+01 -9.07600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49644e+04 -1.51871e+04 -1.25578e+05 3.12055e+04 -9.43726e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 5.78763e+01 1.88134e-04 DD step 8653499 load imb.: force 18.8% Step Time Lambda 8653500 173070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01385e+03 1.23952e+04 4.33721e+01 6.39954e+01 -9.17308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50415e+04 -1.52110e+04 -1.26467e+05 3.14354e+04 -9.50314e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 -7.93821e+00 2.00772e-04 DD step 8653999 load imb.: force 19.0% Step Time Lambda 8654000 173080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06083e+03 1.21673e+04 2.27358e+01 7.82370e+01 -9.16240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41763e+04 -1.50049e+04 -1.25476e+05 3.12311e+04 -9.42449e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 3.25244e+01 1.94627e-04 DD step 8654499 load imb.: force 17.6% Step Time Lambda 8654500 173090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88504e+03 1.21236e+04 2.99013e+01 5.82656e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43360e+04 -1.51219e+04 -1.25440e+05 3.11460e+04 -9.42936e+04 Temperature Pressure (bar) Constr. rmsd 2.97927e+02 3.73776e+01 1.97525e-04 DD step 8654999 load imb.: force 19.7% Step Time Lambda 8655000 173100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09490e+03 1.21575e+04 1.75358e+01 5.43071e+01 -9.15433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42704e+04 -1.52368e+04 -1.25726e+05 3.14198e+04 -9.43066e+04 Temperature Pressure (bar) Constr. rmsd 3.00546e+02 -2.63740e+01 2.03224e-04 DD step 8655499 load imb.: force 18.5% Step Time Lambda 8655500 173110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99694e+03 1.21864e+04 3.02067e+01 6.46565e+01 -9.14912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49887e+04 -1.51911e+04 -1.26393e+05 3.11083e+04 -9.52845e+04 Temperature Pressure (bar) Constr. rmsd 2.97566e+02 -1.15042e+02 1.88684e-04 DD step 8655999 load imb.: force 18.7% Step Time Lambda 8656000 173120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82716e+03 1.27360e+04 3.24022e+01 6.03091e+01 -9.16127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53320e+04 -1.54120e+04 -1.26701e+05 3.14896e+04 -9.52113e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 4.66937e+01 2.12395e-04 DD step 8656499 load imb.: force 23.3% Step Time Lambda 8656500 173130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04927e+03 1.21804e+04 2.75209e+01 6.52605e+01 -9.14529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46881e+04 -1.53041e+04 -1.26123e+05 3.16453e+04 -9.44774e+04 Temperature Pressure (bar) Constr. rmsd 3.02702e+02 6.72591e+01 2.00490e-04 DD step 8656999 load imb.: force 20.1% Step Time Lambda 8657000 173140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02423e+03 1.21783e+04 3.74663e+01 5.12277e+01 -9.11293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50616e+04 -1.52486e+04 -1.26148e+05 3.13208e+04 -9.48274e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 -6.25398e+01 1.98325e-04 DD step 8657499 load imb.: force 19.9% Step Time Lambda 8657500 173150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15337e+03 1.20598e+04 4.52185e+01 6.38683e+01 -9.10996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49627e+04 -1.52904e+04 -1.26030e+05 3.14472e+04 -9.45832e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 2.75613e+01 1.98588e-04 DD step 8657999 load imb.: force 21.2% Step Time Lambda 8658000 173160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25657e+03 1.24115e+04 2.43586e+01 4.21436e+01 -9.13650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51206e+04 -1.53626e+04 -1.26114e+05 3.14024e+04 -9.47112e+04 Temperature Pressure (bar) Constr. rmsd 3.00380e+02 -2.99002e+00 1.95490e-04 DD step 8658499 load imb.: force 20.1% Step Time Lambda 8658500 173170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00985e+03 1.21655e+04 2.58173e+01 6.58885e+01 -9.05912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47611e+04 -1.52770e+04 -1.25362e+05 3.16106e+04 -9.37516e+04 Temperature Pressure (bar) Constr. rmsd 3.02371e+02 2.29590e+01 1.84774e-04 DD step 8658999 load imb.: force 21.8% Step Time Lambda 8659000 173180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79747e+03 1.21338e+04 3.13961e+01 5.94689e+01 -9.08908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46085e+04 -1.51224e+04 -1.25600e+05 3.09396e+04 -9.46601e+04 Temperature Pressure (bar) Constr. rmsd 2.95952e+02 1.03479e+02 1.97901e-04 DD step 8659499 load imb.: force 20.0% Step Time Lambda 8659500 173190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04965e+03 1.21260e+04 1.73335e+01 6.47970e+01 -9.08804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46033e+04 -1.52634e+04 -1.25489e+05 3.09151e+04 -9.45742e+04 Temperature Pressure (bar) Constr. rmsd 2.95718e+02 2.72738e+01 1.85816e-04 DD step 8659999 load imb.: force 17.4% Step Time Lambda 8660000 173200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27488e+03 1.20641e+04 1.83335e+01 6.86186e+01 -9.08371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45143e+04 -1.52160e+04 -1.25141e+05 3.12519e+04 -9.38896e+04 Temperature Pressure (bar) Constr. rmsd 2.98939e+02 2.06714e+01 2.04412e-04 DD step 8660499 load imb.: force 18.0% Step Time Lambda 8660500 173210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05594e+03 1.22143e+04 2.37409e+01 7.12663e+01 -9.19627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44009e+04 -1.51775e+04 -1.26176e+05 3.15353e+04 -9.46405e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 -4.11621e+00 1.95252e-04 DD step 8660999 load imb.: force 19.8% Step Time Lambda 8661000 173220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02568e+03 1.22928e+04 2.35259e+01 5.08952e+01 -9.08704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46858e+04 -1.52660e+04 -1.25429e+05 3.12347e+04 -9.41945e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 -5.72621e+00 2.05375e-04 DD step 8661499 load imb.: force 19.7% Step Time Lambda 8661500 173230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06017e+03 1.23799e+04 4.54391e+01 4.60793e+01 -9.14932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52961e+04 -1.52237e+04 -1.26481e+05 3.11006e+04 -9.53808e+04 Temperature Pressure (bar) Constr. rmsd 2.97492e+02 8.29374e+01 1.96060e-04 DD step 8661999 load imb.: force 19.0% Step Time Lambda 8662000 173240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27434e+03 1.21142e+04 3.28814e+01 7.70025e+01 -9.12858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47794e+04 -1.52148e+04 -1.25782e+05 3.13648e+04 -9.44168e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 -6.07527e+01 2.01931e-04 DD step 8662499 load imb.: force 16.5% Step Time Lambda 8662500 173250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09343e+03 1.22321e+04 2.22272e+01 6.90647e+01 -9.13223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43892e+04 -1.50600e+04 -1.25355e+05 3.16362e+04 -9.37186e+04 Temperature Pressure (bar) Constr. rmsd 3.02616e+02 3.70710e+01 1.97394e-04 DD step 8662999 load imb.: force 20.1% Step Time Lambda 8663000 173260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16656e+03 1.23520e+04 2.57327e+01 6.36753e+01 -9.07428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48197e+04 -1.52227e+04 -1.25177e+05 3.16402e+04 -9.35370e+04 Temperature Pressure (bar) Constr. rmsd 3.02654e+02 1.07133e+02 1.95555e-04 DD step 8663499 load imb.: force 16.5% Step Time Lambda 8663500 173270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29752e+03 1.23298e+04 1.97869e+01 6.43500e+01 -9.18159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43051e+04 -1.53186e+04 -1.25728e+05 3.10795e+04 -9.46486e+04 Temperature Pressure (bar) Constr. rmsd 2.97290e+02 -6.96178e+01 1.97937e-04 DD step 8663999 load imb.: force 16.4% Step Time Lambda 8664000 173280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06421e+03 1.21850e+04 3.19663e+01 7.99400e+01 -9.08568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48070e+04 -1.51631e+04 -1.25466e+05 3.17153e+04 -9.37505e+04 Temperature Pressure (bar) Constr. rmsd 3.03372e+02 1.29467e+02 2.03508e-04 DD step 8664499 load imb.: force 21.7% Step Time Lambda 8664500 173290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05910e+03 1.20014e+04 2.58438e+01 4.19794e+01 -9.10404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41696e+04 -1.50724e+04 -1.25154e+05 3.16604e+04 -9.34938e+04 Temperature Pressure (bar) Constr. rmsd 3.02847e+02 4.37249e+01 1.97786e-04 DD step 8664999 load imb.: force 17.0% Step Time Lambda 8665000 173300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23785e+03 1.24932e+04 3.11868e+01 8.36017e+01 -9.08501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48949e+04 -1.53199e+04 -1.25219e+05 3.15259e+04 -9.36931e+04 Temperature Pressure (bar) Constr. rmsd 3.01561e+02 -1.52750e+01 1.99479e-04 DD step 8665499 load imb.: force 19.4% Step Time Lambda 8665500 173310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10600e+03 1.22189e+04 2.53343e+01 6.81638e+01 -9.14197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44172e+04 -1.53615e+04 -1.25780e+05 3.08997e+04 -9.48803e+04 Temperature Pressure (bar) Constr. rmsd 2.95571e+02 -1.10828e+02 1.99697e-04 DD step 8665999 load imb.: force 20.4% Step Time Lambda 8666000 173320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97775e+03 1.21720e+04 2.60994e+01 5.65124e+01 -9.13064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47496e+04 -1.51980e+04 -1.26022e+05 3.10469e+04 -9.49746e+04 Temperature Pressure (bar) Constr. rmsd 2.96979e+02 2.01852e+01 1.84727e-04 DD step 8666499 load imb.: force 21.7% Step Time Lambda 8666500 173330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99018e+03 1.23071e+04 2.83755e+01 5.88954e+01 -9.16671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46501e+04 -1.52910e+04 -1.26224e+05 3.11737e+04 -9.50500e+04 Temperature Pressure (bar) Constr. rmsd 2.98192e+02 -1.26359e+02 1.97458e-04 DD step 8666999 load imb.: force 20.0% Step Time Lambda 8667000 173340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00684e+03 1.22354e+04 3.02051e+01 5.89864e+01 -9.08419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53298e+04 -1.52329e+04 -1.26073e+05 3.12861e+04 -9.47871e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 1.69861e+00 2.09638e-04 DD step 8667499 load imb.: force 20.9% Step Time Lambda 8667500 173350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21086e+03 1.23550e+04 2.34753e+01 4.00724e+01 -9.07733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51451e+04 -1.53321e+04 -1.25621e+05 3.09531e+04 -9.46679e+04 Temperature Pressure (bar) Constr. rmsd 2.96081e+02 7.02115e+01 1.95976e-04 DD step 8667999 load imb.: force 19.1% Step Time Lambda 8668000 173360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89458e+03 1.23804e+04 3.08605e+01 5.82902e+01 -9.04219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50803e+04 -1.52574e+04 -1.25395e+05 3.14912e+04 -9.39041e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 8.20689e+01 1.93520e-04 DD step 8668499 load imb.: force 18.9% Step Time Lambda 8668500 173370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94092e+03 1.22635e+04 1.42687e+01 7.72077e+01 -9.11564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44818e+04 -1.51286e+04 -1.25471e+05 3.10995e+04 -9.43714e+04 Temperature Pressure (bar) Constr. rmsd 2.97482e+02 -2.65984e+01 1.93269e-04 DD step 8668999 load imb.: force 18.1% Step Time Lambda 8669000 173380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89736e+03 1.22323e+04 2.89676e+01 5.03250e+01 -9.10916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46501e+04 -1.51705e+04 -1.25703e+05 3.09120e+04 -9.47912e+04 Temperature Pressure (bar) Constr. rmsd 2.95688e+02 5.38055e+00 1.89569e-04 DD step 8669499 load imb.: force 20.6% Step Time Lambda 8669500 173390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06412e+03 1.22183e+04 2.71166e+01 7.15956e+01 -9.11648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48276e+04 -1.53530e+04 -1.25964e+05 3.11570e+04 -9.48072e+04 Temperature Pressure (bar) Constr. rmsd 2.98032e+02 -9.36293e+00 1.88413e-04 DD step 8669999 load imb.: force 18.6% Step Time Lambda 8670000 173400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10002e+03 1.21543e+04 2.38806e+01 6.09129e+01 -9.11975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43789e+04 -1.52190e+04 -1.25456e+05 3.14824e+04 -9.39738e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 8.69878e+01 1.99420e-04 DD step 8670499 load imb.: force 18.4% Step Time Lambda 8670500 173410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18385e+03 1.22929e+04 3.16660e+01 7.13162e+01 -9.12206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54345e+04 -1.53170e+04 -1.26392e+05 3.12839e+04 -9.51085e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 -2.22692e+01 2.01259e-04 DD step 8670999 load imb.: force 17.6% Step Time Lambda 8671000 173420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94543e+03 1.22476e+04 2.31249e+01 6.04492e+01 -9.09625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44881e+04 -1.51726e+04 -1.25347e+05 3.12980e+04 -9.40486e+04 Temperature Pressure (bar) Constr. rmsd 2.99381e+02 2.45049e+01 1.93974e-04 DD step 8671499 load imb.: force 20.2% Step Time Lambda 8671500 173430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22753e+03 1.21559e+04 1.57228e+01 5.93065e+01 -9.14982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43087e+04 -1.52942e+04 -1.25643e+05 3.16361e+04 -9.40066e+04 Temperature Pressure (bar) Constr. rmsd 3.02614e+02 -3.21381e+01 1.96760e-04 DD step 8671999 load imb.: force 16.3% Step Time Lambda 8672000 173440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10771e+03 1.23654e+04 2.36612e+01 5.63976e+01 -9.13414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49302e+04 -1.53637e+04 -1.26082e+05 3.13852e+04 -9.46969e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 2.97751e+01 2.02369e-04 DD step 8672499 load imb.: force 19.8% Step Time Lambda 8672500 173450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05620e+03 1.23289e+04 2.03054e+01 5.51311e+01 -9.09317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50510e+04 -1.50238e+04 -1.25546e+05 3.12181e+04 -9.43279e+04 Temperature Pressure (bar) Constr. rmsd 2.98616e+02 -8.51972e+00 1.99560e-04 DD step 8672999 load imb.: force 19.0% Step Time Lambda 8673000 173460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03697e+03 1.23812e+04 2.86489e+01 5.34352e+01 -9.12506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44659e+04 -1.51563e+04 -1.25372e+05 3.17902e+04 -9.35822e+04 Temperature Pressure (bar) Constr. rmsd 3.04089e+02 -9.31355e+01 1.88828e-04 DD step 8673499 load imb.: force 19.8% Step Time Lambda 8673500 173470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05933e+03 1.23480e+04 1.96793e+01 4.77079e+01 -9.11494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49597e+04 -1.51689e+04 -1.25803e+05 3.15370e+04 -9.42664e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 3.11953e+00 2.15353e-04 DD step 8673999 load imb.: force 19.7% Step Time Lambda 8674000 173480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16658e+03 1.23577e+04 1.86246e+01 6.83197e+01 -9.10599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48509e+04 -1.52893e+04 -1.25589e+05 3.16036e+04 -9.39853e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 7.68286e+01 1.90953e-04 DD step 8674499 load imb.: force 18.9% Step Time Lambda 8674500 173490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22834e+03 1.21560e+04 2.33611e+01 6.18993e+01 -9.15313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42210e+04 -1.52016e+04 -1.25484e+05 3.12556e+04 -9.42287e+04 Temperature Pressure (bar) Constr. rmsd 2.98975e+02 1.02745e+01 1.93315e-04 DD step 8674999 load imb.: force 20.4% Step Time Lambda 8675000 173500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11670e+03 1.22873e+04 2.62855e+01 8.22218e+01 -9.11328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53044e+04 -1.52509e+04 -1.26176e+05 3.11437e+04 -9.50318e+04 Temperature Pressure (bar) Constr. rmsd 2.97905e+02 -5.38934e+01 2.05595e-04 DD step 8675499 load imb.: force 20.0% Step Time Lambda 8675500 173510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13158e+03 1.22416e+04 3.78411e+01 5.53755e+01 -9.08590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43781e+04 -1.52418e+04 -1.25013e+05 3.11765e+04 -9.38361e+04 Temperature Pressure (bar) Constr. rmsd 2.98218e+02 -6.55743e+01 1.96564e-04 DD step 8675999 load imb.: force 18.7% Step Time Lambda 8676000 173520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03368e+03 1.23063e+04 2.54874e+01 7.49084e+01 -9.08306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40631e+04 -1.51204e+04 -1.24574e+05 3.18643e+04 -9.27093e+04 Temperature Pressure (bar) Constr. rmsd 3.04798e+02 8.32348e+01 2.04816e-04 DD step 8676499 load imb.: force 20.5% Step Time Lambda 8676500 173530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98211e+03 1.19563e+04 3.67990e+01 4.95586e+01 -9.13302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40375e+04 -1.49894e+04 -1.25332e+05 3.14484e+04 -9.38839e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 -3.20844e+01 1.94578e-04 DD step 8676999 load imb.: force 21.9% Step Time Lambda 8677000 173540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11187e+03 1.23075e+04 2.87265e+01 5.53898e+01 -9.09328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52957e+04 -1.53973e+04 -1.26122e+05 3.18426e+04 -9.42797e+04 Temperature Pressure (bar) Constr. rmsd 3.04590e+02 4.04549e+01 1.95487e-04 DD step 8677499 load imb.: force 22.9% Step Time Lambda 8677500 173550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94979e+03 1.23555e+04 2.88068e+01 3.36973e+01 -9.12814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49871e+04 -1.52746e+04 -1.26175e+05 3.09494e+04 -9.52260e+04 Temperature Pressure (bar) Constr. rmsd 2.96046e+02 9.19388e+00 1.83159e-04 DD step 8677999 load imb.: force 19.4% Step Time Lambda 8678000 173560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04508e+03 1.23840e+04 1.73139e+01 6.56201e+01 -9.09282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50786e+04 -1.53016e+04 -1.25796e+05 3.22896e+04 -9.35068e+04 Temperature Pressure (bar) Constr. rmsd 3.08866e+02 -2.48277e+01 1.98600e-04 DD step 8678499 load imb.: force 18.1% Step Time Lambda 8678500 173570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24451e+03 1.22135e+04 3.59831e+01 5.64297e+01 -9.15459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42862e+04 -1.52521e+04 -1.25534e+05 3.11797e+04 -9.43540e+04 Temperature Pressure (bar) Constr. rmsd 2.98249e+02 3.43468e+00 1.90422e-04 DD step 8678999 load imb.: force 19.3% Step Time Lambda 8679000 173580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26302e+03 1.21979e+04 1.77293e+01 4.12782e+01 -9.12529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45178e+04 -1.52006e+04 -1.25451e+05 3.06673e+04 -9.47841e+04 Temperature Pressure (bar) Constr. rmsd 2.93348e+02 -1.40979e+01 1.85688e-04 DD step 8679499 load imb.: force 18.6% Step Time Lambda 8679500 173590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19581e+03 1.21431e+04 2.70915e+01 6.04117e+01 -9.12199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47689e+04 -1.51945e+04 -1.25757e+05 3.15672e+04 -9.41895e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 2.52514e+01 1.98048e-04 DD step 8679999 load imb.: force 20.3% Step Time Lambda 8680000 173600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06015e+03 1.23608e+04 3.06855e+01 6.13222e+01 -9.13800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46214e+04 -1.51904e+04 -1.25679e+05 3.17002e+04 -9.39785e+04 Temperature Pressure (bar) Constr. rmsd 3.03228e+02 -1.35078e+01 2.01344e-04 DD step 8680499 load imb.: force 18.8% Step Time Lambda 8680500 173610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08253e+03 1.23256e+04 3.40496e+01 6.31297e+01 -9.13225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44124e+04 -1.52534e+04 -1.25483e+05 3.09332e+04 -9.45499e+04 Temperature Pressure (bar) Constr. rmsd 2.95891e+02 -8.04732e+00 1.87113e-04 DD step 8680999 load imb.: force 22.1% Step Time Lambda 8681000 173620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03219e+03 1.21724e+04 3.15032e+01 6.98195e+01 -9.11419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51172e+04 -1.52914e+04 -1.26245e+05 3.14443e+04 -9.48003e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 -3.05199e+01 2.00920e-04 DD step 8681499 load imb.: force 18.3% Step Time Lambda 8681500 173630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10328e+03 1.21204e+04 3.45087e+01 6.20400e+01 -9.10299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44552e+04 -1.52766e+04 -1.25441e+05 3.14234e+04 -9.40180e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 4.57230e+01 1.84458e-04 DD step 8681999 load imb.: force 18.4% Step Time Lambda 8682000 173640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01649e+03 1.24478e+04 4.16045e+01 7.00524e+01 -9.15516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48554e+04 -1.53075e+04 -1.26139e+05 3.12258e+04 -9.49127e+04 Temperature Pressure (bar) Constr. rmsd 2.98690e+02 -7.76086e+01 1.90467e-04 DD step 8682499 load imb.: force 19.9% Step Time Lambda 8682500 173650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14055e+03 1.23417e+04 4.17572e+01 5.20385e+01 -9.12856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54322e+04 -1.53687e+04 -1.26510e+05 3.15143e+04 -9.49962e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 5.51283e+01 1.93682e-04 DD step 8682999 load imb.: force 18.4% Step Time Lambda 8683000 173660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95306e+03 1.23283e+04 3.34577e+01 5.60037e+01 -9.13335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44093e+04 -1.52463e+04 -1.25618e+05 3.10003e+04 -9.46180e+04 Temperature Pressure (bar) Constr. rmsd 2.96533e+02 -1.19453e+02 1.99620e-04 DD step 8683499 load imb.: force 19.5% Step Time Lambda 8683500 173670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22938e+03 1.22897e+04 3.93718e+01 6.31381e+01 -9.17069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46851e+04 -1.53907e+04 -1.26161e+05 3.22906e+04 -9.38705e+04 Temperature Pressure (bar) Constr. rmsd 3.08876e+02 -7.36160e+01 2.03888e-04 DD step 8683999 load imb.: force 19.3% Step Time Lambda 8684000 173680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07695e+03 1.22380e+04 3.57934e+01 5.74660e+01 -9.11695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48274e+04 -1.52427e+04 -1.25831e+05 3.16818e+04 -9.41496e+04 Temperature Pressure (bar) Constr. rmsd 3.03052e+02 1.02252e+02 1.95159e-04 DD step 8684499 load imb.: force 21.7% Step Time Lambda 8684500 173690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06734e+03 1.21156e+04 3.30030e+01 5.23768e+01 -9.10439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48836e+04 -1.52780e+04 -1.25937e+05 3.15407e+04 -9.43965e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 8.04629e+01 1.90777e-04 DD step 8684999 load imb.: force 19.5% Step Time Lambda 8685000 173700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18235e+03 1.22563e+04 2.94221e+01 7.40254e+01 -9.16002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38247e+04 -1.51916e+04 -1.25074e+05 3.09249e+04 -9.41494e+04 Temperature Pressure (bar) Constr. rmsd 2.95811e+02 1.44068e+01 1.96991e-04 DD step 8685499 load imb.: force 22.9% Step Time Lambda 8685500 173710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09062e+03 1.22684e+04 2.07515e+01 5.54090e+01 -9.12135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51194e+04 -1.53033e+04 -1.26201e+05 3.11543e+04 -9.50468e+04 Temperature Pressure (bar) Constr. rmsd 2.98006e+02 -1.29086e+01 1.89183e-04 DD step 8685999 load imb.: force 22.6% Step Time Lambda 8686000 173720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10632e+03 1.23361e+04 1.34839e+01 6.13472e+01 -9.09721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48719e+04 -1.52892e+04 -1.25616e+05 3.15890e+04 -9.40270e+04 Temperature Pressure (bar) Constr. rmsd 3.02164e+02 1.46027e+02 1.90640e-04 DD step 8686499 load imb.: force 20.7% Step Time Lambda 8686500 173730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34612e+03 1.23293e+04 2.33957e+01 5.61688e+01 -9.14693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46696e+04 -1.53019e+04 -1.25686e+05 3.19278e+04 -9.37581e+04 Temperature Pressure (bar) Constr. rmsd 3.05405e+02 -6.80773e+01 1.90881e-04 DD step 8686999 load imb.: force 17.5% Step Time Lambda 8687000 173740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15152e+03 1.23016e+04 4.43690e+01 6.16082e+01 -9.15396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48689e+04 -1.54001e+04 -1.26250e+05 3.13359e+04 -9.49136e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 2.31020e+01 1.95440e-04 DD step 8687499 load imb.: force 19.3% Step Time Lambda 8687500 173750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07826e+03 1.24022e+04 2.52621e+01 7.02206e+01 -9.11074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45587e+04 -1.52256e+04 -1.25316e+05 3.15087e+04 -9.38070e+04 Temperature Pressure (bar) Constr. rmsd 3.01396e+02 -1.24168e+01 1.94386e-04 DD step 8687999 load imb.: force 22.3% Step Time Lambda 8688000 173760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12385e+03 1.22225e+04 2.76117e+01 6.32510e+01 -9.10997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45772e+04 -1.53505e+04 -1.25590e+05 3.11949e+04 -9.43952e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 -5.81956e+00 1.90190e-04 DD step 8688499 load imb.: force 21.4% Step Time Lambda 8688500 173770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19051e+03 1.21027e+04 2.34499e+01 5.66054e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41833e+04 -1.52815e+04 -1.25388e+05 3.19176e+04 -9.34700e+04 Temperature Pressure (bar) Constr. rmsd 3.05308e+02 4.75791e+01 1.94260e-04 DD step 8688999 load imb.: force 21.0% Step Time Lambda 8689000 173780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12704e+03 1.23718e+04 2.79161e+01 6.79956e+01 -9.13821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46648e+04 -1.54007e+04 -1.25853e+05 3.18465e+04 -9.40063e+04 Temperature Pressure (bar) Constr. rmsd 3.04628e+02 -5.75656e+01 1.96957e-04 DD step 8689499 load imb.: force 20.8% Step Time Lambda 8689500 173790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06301e+03 1.25917e+04 2.86102e+01 5.98108e+01 -9.07290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58565e+04 -1.55443e+04 -1.26387e+05 3.13599e+04 -9.50268e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 -7.43979e+01 1.89504e-04 DD step 8689999 load imb.: force 21.4% Step Time Lambda 8690000 173800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06607e+03 1.21989e+04 2.35589e+01 4.90521e+01 -9.11432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42455e+04 -1.53592e+04 -1.25410e+05 3.12107e+04 -9.41996e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 -4.37032e+01 1.86497e-04 DD step 8690499 load imb.: force 22.0% Step Time Lambda 8690500 173810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10467e+03 1.21780e+04 2.83077e+01 4.65243e+01 -9.17112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45101e+04 -1.51322e+04 -1.25996e+05 3.12611e+04 -9.47348e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 1.51457e+01 1.95009e-04 DD step 8690999 load imb.: force 19.3% Step Time Lambda 8691000 173820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04921e+03 1.24172e+04 3.45476e+01 5.06051e+01 -9.10175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51524e+04 -1.52072e+04 -1.25826e+05 3.09539e+04 -9.48717e+04 Temperature Pressure (bar) Constr. rmsd 2.96089e+02 2.52571e+01 1.94656e-04 DD step 8691499 load imb.: force 19.9% Step Time Lambda 8691500 173830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07894e+03 1.22518e+04 3.35885e+01 5.97623e+01 -9.12039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54284e+04 -1.55177e+04 -1.26726e+05 3.17182e+04 -9.50077e+04 Temperature Pressure (bar) Constr. rmsd 3.03400e+02 1.22350e+01 2.02687e-04 DD step 8691999 load imb.: force 18.8% Step Time Lambda 8692000 173840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08088e+03 1.20836e+04 4.28189e+01 5.46908e+01 -9.14524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51051e+04 -1.52703e+04 -1.26566e+05 3.14704e+04 -9.50953e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 2.34409e+01 1.89346e-04 DD step 8692499 load imb.: force 22.5% Step Time Lambda 8692500 173850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99086e+03 1.21422e+04 2.82199e+01 4.63318e+01 -9.15474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48461e+04 -1.53772e+04 -1.26563e+05 3.11225e+04 -9.54405e+04 Temperature Pressure (bar) Constr. rmsd 2.97702e+02 -1.54496e+01 2.01487e-04 DD step 8692999 load imb.: force 16.3% Step Time Lambda 8693000 173860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05460e+03 1.23046e+04 3.82121e+01 7.67615e+01 -9.10915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51491e+04 -1.51300e+04 -1.25896e+05 3.11964e+04 -9.47001e+04 Temperature Pressure (bar) Constr. rmsd 2.98409e+02 -5.75656e-01 1.95730e-04 DD step 8693499 load imb.: force 20.4% Step Time Lambda 8693500 173870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97180e+03 1.21546e+04 3.21037e+01 5.80360e+01 -9.09343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49445e+04 -1.51778e+04 -1.25840e+05 3.13176e+04 -9.45225e+04 Temperature Pressure (bar) Constr. rmsd 2.99568e+02 6.42718e+01 1.94993e-04 DD step 8693999 load imb.: force 18.7% Step Time Lambda 8694000 173880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02993e+03 1.25460e+04 2.36599e+01 5.40848e+01 -9.11557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55252e+04 -1.52660e+04 -1.26293e+05 3.08168e+04 -9.54765e+04 Temperature Pressure (bar) Constr. rmsd 2.94778e+02 6.90804e+00 1.91758e-04 DD step 8694499 load imb.: force 19.4% Step Time Lambda 8694500 173890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21035e+03 1.22551e+04 2.25651e+01 5.96009e+01 -9.08059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50514e+04 -1.53151e+04 -1.25625e+05 3.14333e+04 -9.41914e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 8.59357e+00 1.89906e-04 DD step 8694999 load imb.: force 22.5% Step Time Lambda 8695000 173900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91010e+03 1.20920e+04 2.51317e+01 4.77791e+01 -9.15849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45432e+04 -1.51702e+04 -1.26223e+05 3.09147e+04 -9.53087e+04 Temperature Pressure (bar) Constr. rmsd 2.95714e+02 -4.26912e+01 1.96428e-04 DD step 8695499 load imb.: force 19.8% Step Time Lambda 8695500 173910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13574e+03 1.23299e+04 2.65397e+01 6.72080e+01 -9.10818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49684e+04 -1.53560e+04 -1.25847e+05 3.16290e+04 -9.42177e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 7.84907e+01 1.96672e-04 DD step 8695999 load imb.: force 21.1% Step Time Lambda 8696000 173920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03071e+03 1.22587e+04 3.37513e+01 4.55628e+01 -9.17999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47979e+04 -1.52550e+04 -1.26484e+05 3.10786e+04 -9.54056e+04 Temperature Pressure (bar) Constr. rmsd 2.97282e+02 -4.00872e+00 1.99685e-04 DD step 8696499 load imb.: force 18.8% Step Time Lambda 8696500 173930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28229e+03 1.21203e+04 2.43994e+01 6.79869e+01 -9.12226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44850e+04 -1.52649e+04 -1.25478e+05 3.12687e+04 -9.42089e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 4.62010e+00 1.87906e-04 DD step 8696999 load imb.: force 23.2% Step Time Lambda 8697000 173940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33193e+03 1.23543e+04 2.96549e+01 6.20023e+01 -9.09557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44513e+04 -1.54000e+04 -1.25029e+05 3.11700e+04 -9.38591e+04 Temperature Pressure (bar) Constr. rmsd 2.98156e+02 -6.45523e+00 1.94828e-04 DD step 8697499 load imb.: force 21.1% Step Time Lambda 8697500 173950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01841e+03 1.20755e+04 3.38826e+01 5.51022e+01 -9.13575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49160e+04 -1.51067e+04 -1.26197e+05 3.17824e+04 -9.44149e+04 Temperature Pressure (bar) Constr. rmsd 3.04014e+02 6.51469e+01 1.92425e-04 DD step 8697999 load imb.: force 18.1% Step Time Lambda 8698000 173960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10963e+03 1.20751e+04 2.09071e+01 6.71903e+01 -9.16781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43958e+04 -1.51186e+04 -1.25920e+05 3.10580e+04 -9.48618e+04 Temperature Pressure (bar) Constr. rmsd 2.97085e+02 -7.95337e+01 2.04703e-04 DD step 8698499 load imb.: force 21.6% Step Time Lambda 8698500 173970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19876e+03 1.20929e+04 2.36529e+01 6.68628e+01 -9.15913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45794e+04 -1.52838e+04 -1.26072e+05 3.06088e+04 -9.54635e+04 Temperature Pressure (bar) Constr. rmsd 2.92788e+02 3.80656e+00 1.94886e-04 DD step 8698999 load imb.: force 21.8% Step Time Lambda 8699000 173980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18846e+03 1.22329e+04 3.33740e+01 4.48701e+01 -9.11841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41749e+04 -1.52378e+04 -1.25097e+05 3.15575e+04 -9.35397e+04 Temperature Pressure (bar) Constr. rmsd 3.01863e+02 -7.06604e+01 1.98411e-04 DD step 8699499 load imb.: force 18.0% Step Time Lambda 8699500 173990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17634e+03 1.23630e+04 1.78857e+01 5.96094e+01 -9.13283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49254e+04 -1.53813e+04 -1.26018e+05 3.12432e+04 -9.47750e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 4.04051e+01 1.92226e-04 DD step 8699999 load imb.: force 21.0% Step Time Lambda 8700000 174000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05445e+03 1.19522e+04 3.38640e+01 6.07070e+01 -9.06290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38902e+04 -1.51673e+04 -1.24585e+05 3.14612e+04 -9.31241e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 1.00351e+02 1.97096e-04 DD step 8700499 load imb.: force 20.7% Step Time Lambda 8700500 174010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94891e+03 1.23350e+04 2.71432e+01 7.20271e+01 -9.15931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48573e+04 -1.52091e+04 -1.26276e+05 3.14890e+04 -9.47874e+04 Temperature Pressure (bar) Constr. rmsd 3.01207e+02 -3.20122e+01 1.98447e-04 DD step 8700999 load imb.: force 20.7% Step Time Lambda 8701000 174020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03097e+03 1.24211e+04 2.41534e+01 6.75322e+01 -9.05701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46897e+04 -1.51339e+04 -1.24850e+05 3.15804e+04 -9.32696e+04 Temperature Pressure (bar) Constr. rmsd 3.02082e+02 -3.42332e+01 1.98652e-04 DD step 8701499 load imb.: force 22.3% Step Time Lambda 8701500 174030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11257e+03 1.24714e+04 4.03790e+01 4.74716e+01 -9.14250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47136e+04 -1.53944e+04 -1.25861e+05 3.15069e+04 -9.43542e+04 Temperature Pressure (bar) Constr. rmsd 3.01379e+02 -2.40995e+01 2.01975e-04 DD step 8701999 load imb.: force 20.1% Step Time Lambda 8702000 174040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17975e+03 1.23784e+04 2.85584e+01 7.34395e+01 -9.06924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53017e+04 -1.54064e+04 -1.25740e+05 3.13900e+04 -9.43505e+04 Temperature Pressure (bar) Constr. rmsd 3.00260e+02 -2.89024e+01 1.96534e-04 DD step 8702499 load imb.: force 17.9% Step Time Lambda 8702500 174050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98800e+03 1.23650e+04 3.49219e+01 3.56161e+01 -9.15997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49172e+04 -1.52474e+04 -1.26341e+05 3.13375e+04 -9.50032e+04 Temperature Pressure (bar) Constr. rmsd 2.99759e+02 7.38569e-01 2.07848e-04 DD step 8702999 load imb.: force 20.8% Step Time Lambda 8703000 174060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98905e+03 1.22227e+04 2.02666e+01 7.31836e+01 -9.11828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47083e+04 -1.53031e+04 -1.25889e+05 3.16056e+04 -9.42834e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 -3.98302e+01 1.97339e-04 DD step 8703499 load imb.: force 22.4% Step Time Lambda 8703500 174070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02832e+03 1.22455e+04 4.33567e+01 5.08679e+01 -9.12530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52924e+04 -1.51721e+04 -1.26349e+05 3.10817e+04 -9.52678e+04 Temperature Pressure (bar) Constr. rmsd 2.97312e+02 4.51589e+01 1.86782e-04 DD step 8703999 load imb.: force 22.6% Step Time Lambda 8704000 174080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95631e+03 1.22891e+04 3.14093e+01 6.25815e+01 -9.09973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51142e+04 -1.52356e+04 -1.26008e+05 3.13575e+04 -9.46502e+04 Temperature Pressure (bar) Constr. rmsd 2.99949e+02 1.28322e+01 2.00573e-04 DD step 8704499 load imb.: force 21.4% Step Time Lambda 8704500 174090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01365e+03 1.19230e+04 1.92514e+01 5.10451e+01 -9.10940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42945e+04 -1.50204e+04 -1.25402e+05 3.12610e+04 -9.41410e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 8.16655e+01 1.95709e-04 DD step 8704999 load imb.: force 21.9% Step Time Lambda 8705000 174100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11606e+03 1.22934e+04 3.97631e+01 5.42958e+01 -9.11407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53282e+04 -1.53563e+04 -1.26322e+05 3.16104e+04 -9.47113e+04 Temperature Pressure (bar) Constr. rmsd 3.02368e+02 1.70184e+01 2.07670e-04 DD step 8705499 load imb.: force 26.1% Step Time Lambda 8705500 174110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93549e+03 1.20277e+04 3.57120e+01 5.11224e+01 -9.08825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46030e+04 -1.50890e+04 -1.25524e+05 3.11377e+04 -9.43867e+04 Temperature Pressure (bar) Constr. rmsd 2.97847e+02 7.45014e+01 1.99310e-04 DD step 8705999 load imb.: force 20.8% Step Time Lambda 8706000 174120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06236e+03 1.23945e+04 3.68072e+01 6.21352e+01 -9.09851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50125e+04 -1.52236e+04 -1.25665e+05 3.15069e+04 -9.41585e+04 Temperature Pressure (bar) Constr. rmsd 3.01379e+02 4.26419e+01 2.07057e-04 DD step 8706499 load imb.: force 18.7% Step Time Lambda 8706500 174130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92138e+03 1.23890e+04 2.21574e+01 5.61291e+01 -9.06724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51088e+04 -1.53084e+04 -1.25701e+05 3.13933e+04 -9.43077e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 3.22541e+01 1.88087e-04 DD step 8706999 load imb.: force 16.9% Step Time Lambda 8707000 174140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03435e+03 1.21520e+04 4.57993e+01 7.45039e+01 -9.10813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43959e+04 -1.52331e+04 -1.25404e+05 3.14976e+04 -9.39059e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 2.21843e+01 1.99980e-04 DD step 8707499 load imb.: force 21.6% Step Time Lambda 8707500 174150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02150e+03 1.22544e+04 3.45371e+01 7.51253e+01 -9.04849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50256e+04 -1.52518e+04 -1.25377e+05 3.13497e+04 -9.40272e+04 Temperature Pressure (bar) Constr. rmsd 2.99875e+02 8.91565e+00 1.91277e-04 DD step 8707999 load imb.: force 21.0% Step Time Lambda 8708000 174160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17988e+03 1.21845e+04 3.22962e+01 7.72401e+01 -9.15800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45233e+04 -1.51771e+04 -1.25807e+05 3.16676e+04 -9.41389e+04 Temperature Pressure (bar) Constr. rmsd 3.02916e+02 -7.55121e+00 1.96032e-04 DD step 8708499 load imb.: force 19.4% Step Time Lambda 8708500 174170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27419e+03 1.21529e+04 1.95688e+01 6.51397e+01 -9.12207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45423e+04 -1.52711e+04 -1.25522e+05 3.12806e+04 -9.42417e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 -7.87516e+01 1.97579e-04 DD step 8708999 load imb.: force 17.0% Step Time Lambda 8709000 174180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14442e+03 1.20605e+04 2.22389e+01 5.35308e+01 -9.10756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45490e+04 -1.52140e+04 -1.25558e+05 3.10526e+04 -9.45052e+04 Temperature Pressure (bar) Constr. rmsd 2.97034e+02 6.86829e+01 2.05667e-04 DD step 8709499 load imb.: force 20.4% Step Time Lambda 8709500 174190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17118e+03 1.22027e+04 1.41469e+01 5.84486e+01 -9.06237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46272e+04 -1.53870e+04 -1.25191e+05 3.15626e+04 -9.36287e+04 Temperature Pressure (bar) Constr. rmsd 3.01912e+02 4.75743e+01 1.95419e-04 DD step 8709999 load imb.: force 22.4% Step Time Lambda 8710000 174200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00595e+03 1.23410e+04 2.51738e+01 5.27328e+01 -9.12094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47925e+04 -1.53085e+04 -1.25886e+05 3.10583e+04 -9.48272e+04 Temperature Pressure (bar) Constr. rmsd 2.97088e+02 2.85614e+01 1.88682e-04 DD step 8710499 load imb.: force 20.8% Step Time Lambda 8710500 174210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16321e+03 1.22668e+04 2.71071e+01 6.70589e+01 -9.04327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49468e+04 -1.52968e+04 -1.25152e+05 3.14087e+04 -9.37434e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 4.83512e+01 1.98691e-04 DD step 8710999 load imb.: force 21.8% Step Time Lambda 8711000 174220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16417e+03 1.21028e+04 3.93823e+01 6.58999e+01 -9.08952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48396e+04 -1.51487e+04 -1.25511e+05 3.13994e+04 -9.41118e+04 Temperature Pressure (bar) Constr. rmsd 3.00350e+02 -9.36346e+00 2.04106e-04 DD step 8711499 load imb.: force 20.9% Step Time Lambda 8711500 174230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14995e+03 1.24552e+04 3.13360e+01 7.04822e+01 -9.02888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52479e+04 -1.52812e+04 -1.25111e+05 3.11593e+04 -9.39515e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 8.54533e+01 2.01931e-04 DD step 8711999 load imb.: force 20.1% Step Time Lambda 8712000 174240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12725e+03 1.23857e+04 1.28286e+01 5.56979e+01 -9.11259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45822e+04 -1.53054e+04 -1.25432e+05 3.18838e+04 -9.35482e+04 Temperature Pressure (bar) Constr. rmsd 3.04984e+02 -6.56435e+01 1.90741e-04 DD step 8712499 load imb.: force 22.2% Step Time Lambda 8712500 174250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18108e+03 1.22680e+04 2.43193e+01 4.07114e+01 -9.10435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46101e+04 -1.53172e+04 -1.25457e+05 3.10364e+04 -9.44203e+04 Temperature Pressure (bar) Constr. rmsd 2.96878e+02 4.08729e+01 1.98111e-04 DD step 8712999 load imb.: force 17.9% Step Time Lambda 8713000 174260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10274e+03 1.24203e+04 1.53701e+01 8.03449e+01 -9.11901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52466e+04 -1.53054e+04 -1.26123e+05 3.08964e+04 -9.52270e+04 Temperature Pressure (bar) Constr. rmsd 2.95539e+02 7.24004e+01 1.89437e-04 DD step 8713499 load imb.: force 19.1% Step Time Lambda 8713500 174270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90013e+03 1.23978e+04 3.35477e+01 7.40857e+01 -9.15039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48833e+04 -1.54427e+04 -1.26424e+05 3.11616e+04 -9.52627e+04 Temperature Pressure (bar) Constr. rmsd 2.98076e+02 2.33558e+01 1.88011e-04 DD step 8713999 load imb.: force 20.7% Step Time Lambda 8714000 174280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08573e+03 1.23254e+04 1.66342e+01 5.03758e+01 -9.10666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58348e+04 -1.52988e+04 -1.26722e+05 3.13767e+04 -9.53453e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 -2.52945e+01 1.99012e-04 DD step 8714499 load imb.: force 19.9% Step Time Lambda 8714500 174290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15336e+03 1.23932e+04 2.15289e+01 6.40037e+01 -9.08342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47223e+04 -1.52871e+04 -1.25212e+05 3.11743e+04 -9.40372e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 -8.63020e+01 2.02404e-04 DD step 8714999 load imb.: force 22.4% Step Time Lambda 8715000 174300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01606e+03 1.23007e+04 2.77608e+01 5.53648e+01 -9.12562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46509e+04 -1.52232e+04 -1.25730e+05 3.20055e+04 -9.37250e+04 Temperature Pressure (bar) Constr. rmsd 3.06148e+02 2.88680e+01 1.93526e-04 DD step 8715499 load imb.: force 19.2% Step Time Lambda 8715500 174310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07620e+03 1.22156e+04 1.93869e+01 6.40047e+01 -9.12235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46115e+04 -1.52524e+04 -1.25712e+05 3.12874e+04 -9.44249e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 2.76550e+00 1.99097e-04 DD step 8715999 load imb.: force 18.7% Step Time Lambda 8716000 174320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18779e+03 1.23380e+04 1.74327e+01 7.07067e+01 -9.11810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44695e+04 -1.52864e+04 -1.25323e+05 3.15351e+04 -9.37878e+04 Temperature Pressure (bar) Constr. rmsd 3.01649e+02 -5.63404e+01 1.98313e-04 DD step 8716499 load imb.: force 19.8% Step Time Lambda 8716500 174330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94652e+03 1.20449e+04 2.75036e+01 6.80640e+01 -9.07897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46838e+04 -1.52518e+04 -1.25638e+05 3.17956e+04 -9.38427e+04 Temperature Pressure (bar) Constr. rmsd 3.04141e+02 5.32935e+01 2.00038e-04 DD step 8716999 load imb.: force 17.0% Step Time Lambda 8717000 174340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14362e+03 1.22714e+04 3.42471e+01 4.74152e+01 -9.10188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49180e+04 -1.53075e+04 -1.25748e+05 3.14238e+04 -9.43238e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 1.42770e+02 2.00591e-04 DD step 8717499 load imb.: force 20.1% Step Time Lambda 8717500 174350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00168e+03 1.23932e+04 3.40317e+01 6.70472e+01 -9.07555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51331e+04 -1.53189e+04 -1.25712e+05 3.11584e+04 -9.45531e+04 Temperature Pressure (bar) Constr. rmsd 2.98046e+02 1.09711e+02 1.91752e-04 DD step 8717999 load imb.: force 20.5% Step Time Lambda 8718000 174360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93288e+03 1.23141e+04 2.27075e+01 4.07096e+01 -9.11399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45967e+04 -1.53335e+04 -1.25760e+05 3.17246e+04 -9.40351e+04 Temperature Pressure (bar) Constr. rmsd 3.03462e+02 -5.19316e+00 2.02552e-04 DD step 8718499 load imb.: force 18.9% Step Time Lambda 8718500 174370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14834e+03 1.22665e+04 3.62588e+01 6.25775e+01 -9.07140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48212e+04 -1.52253e+04 -1.25247e+05 3.20097e+04 -9.32371e+04 Temperature Pressure (bar) Constr. rmsd 3.06189e+02 8.33544e+00 1.99227e-04 DD step 8718999 load imb.: force 18.2% Step Time Lambda 8719000 174380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06265e+03 1.21507e+04 2.94925e+01 5.67749e+01 -9.10871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48146e+04 -1.52601e+04 -1.25862e+05 3.07646e+04 -9.50977e+04 Temperature Pressure (bar) Constr. rmsd 2.94278e+02 -4.25699e+01 1.89406e-04 DD step 8719499 load imb.: force 18.6% Step Time Lambda 8719500 174390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12285e+03 1.24751e+04 2.83816e+01 8.15244e+01 -9.10308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52907e+04 -1.53368e+04 -1.25951e+05 3.09885e+04 -9.49621e+04 Temperature Pressure (bar) Constr. rmsd 2.96420e+02 -3.50694e+01 1.88892e-04 DD step 8719999 load imb.: force 23.9% Step Time Lambda 8720000 174400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97568e+03 1.22105e+04 4.47084e+01 7.75236e+01 -9.09336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48055e+04 -1.52221e+04 -1.25653e+05 3.13468e+04 -9.43059e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 -9.63058e+01 1.90862e-04 DD step 8720499 load imb.: force 20.5% Step Time Lambda 8720500 174410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13599e+03 1.20251e+04 2.93409e+01 7.30359e+01 -9.09682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44923e+04 -1.50651e+04 -1.25262e+05 3.12584e+04 -9.40037e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 -7.41757e+01 1.89980e-04 DD step 8720999 load imb.: force 16.5% Step Time Lambda 8721000 174420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04292e+03 1.18965e+04 3.07360e+01 5.62334e+01 -9.11393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43635e+04 -1.49993e+04 -1.25476e+05 3.16528e+04 -9.38229e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 -4.01564e+01 2.03969e-04 DD step 8721499 load imb.: force 19.8% Step Time Lambda 8721500 174430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92187e+03 1.22790e+04 2.51871e+01 7.33387e+01 -9.07191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56411e+04 -1.52008e+04 -1.26262e+05 3.15692e+04 -9.46924e+04 Temperature Pressure (bar) Constr. rmsd 3.01975e+02 7.41739e+01 1.87796e-04 DD step 8721999 load imb.: force 20.8% Step Time Lambda 8722000 174440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05136e+03 1.20413e+04 3.98017e+01 7.21144e+01 -9.10054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42440e+04 -1.51895e+04 -1.25234e+05 3.14527e+04 -9.37816e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 -6.28288e+00 1.88390e-04 DD step 8722499 load imb.: force 19.6% Step Time Lambda 8722500 174450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09441e+03 1.20432e+04 4.22919e+01 7.18260e+01 -9.08295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43789e+04 -1.51317e+04 -1.25088e+05 3.15799e+04 -9.35084e+04 Temperature Pressure (bar) Constr. rmsd 3.02077e+02 -3.15804e+00 1.99521e-04 DD step 8722999 load imb.: force 18.5% Step Time Lambda 8723000 174460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07946e+03 1.24076e+04 4.49813e+01 5.75552e+01 -9.08254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49410e+04 -1.52650e+04 -1.25442e+05 3.09208e+04 -9.45210e+04 Temperature Pressure (bar) Constr. rmsd 2.95772e+02 -9.60066e+01 1.91790e-04 DD step 8723499 load imb.: force 21.8% Step Time Lambda 8723500 174470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06425e+03 1.21448e+04 2.48988e+01 6.62235e+01 -9.10665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44936e+04 -1.51926e+04 -1.25453e+05 3.13433e+04 -9.41093e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -3.13294e+01 1.95011e-04 DD step 8723999 load imb.: force 21.6% Step Time Lambda 8724000 174480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03747e+03 1.25635e+04 3.06557e+01 7.82985e+01 -9.12679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55152e+04 -1.53510e+04 -1.26424e+05 3.17103e+04 -9.47139e+04 Temperature Pressure (bar) Constr. rmsd 3.03324e+02 -4.70150e+01 2.03319e-04 DD step 8724499 load imb.: force 19.3% Step Time Lambda 8724500 174490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97752e+03 1.22401e+04 3.13314e+01 6.43892e+01 -9.10179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46828e+04 -1.51215e+04 -1.25509e+05 3.16925e+04 -9.38163e+04 Temperature Pressure (bar) Constr. rmsd 3.03154e+02 -4.88412e+01 2.00105e-04 DD step 8724999 load imb.: force 17.8% Step Time Lambda 8725000 174500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02531e+03 1.23195e+04 3.12417e+01 5.77767e+01 -9.10356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49388e+04 -1.50892e+04 -1.25630e+05 3.14203e+04 -9.42093e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 -1.29840e+01 1.90496e-04 DD step 8725499 load imb.: force 22.5% Step Time Lambda 8725500 174510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04667e+03 1.21953e+04 2.54840e+01 7.16743e+01 -9.06497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47060e+04 -1.52255e+04 -1.25242e+05 3.11520e+04 -9.40902e+04 Temperature Pressure (bar) Constr. rmsd 2.97984e+02 -5.17990e+01 1.91562e-04 DD step 8725999 load imb.: force 19.2% Step Time Lambda 8726000 174520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06156e+03 1.22733e+04 3.04427e+01 4.95321e+01 -9.12302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50043e+04 -1.52085e+04 -1.26028e+05 3.11353e+04 -9.48928e+04 Temperature Pressure (bar) Constr. rmsd 2.97825e+02 -7.19974e+01 1.95901e-04 DD step 8726499 load imb.: force 17.9% Step Time Lambda 8726500 174530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06666e+03 1.22358e+04 2.17418e+01 6.60957e+01 -9.15325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52058e+04 -1.51890e+04 -1.26537e+05 3.12303e+04 -9.53067e+04 Temperature Pressure (bar) Constr. rmsd 2.98733e+02 3.78699e+01 1.89003e-04 DD step 8726999 load imb.: force 20.7% Step Time Lambda 8727000 174540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11331e+03 1.20893e+04 2.29901e+01 5.77039e+01 -9.12344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47222e+04 -1.52595e+04 -1.25933e+05 3.13219e+04 -9.46109e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 7.10590e+01 1.93467e-04 DD step 8727499 load imb.: force 24.6% Step Time Lambda 8727500 174550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04468e+03 1.20550e+04 5.98934e+01 8.16337e+01 -9.06737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44697e+04 -1.50446e+04 -1.24947e+05 3.10624e+04 -9.38843e+04 Temperature Pressure (bar) Constr. rmsd 2.97127e+02 -2.06339e+01 1.84099e-04 DD step 8727999 load imb.: force 19.9% Step Time Lambda 8728000 174560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12693e+03 1.24448e+04 2.90845e+01 5.80537e+01 -9.09961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51030e+04 -1.53834e+04 -1.25824e+05 3.13274e+04 -9.44963e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 1.18338e+02 2.07923e-04 DD step 8728499 load imb.: force 17.7% Step Time Lambda 8728500 174570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14669e+03 1.23799e+04 2.80626e+01 6.78141e+01 -9.07355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47335e+04 -1.54796e+04 -1.25326e+05 3.08736e+04 -9.44526e+04 Temperature Pressure (bar) Constr. rmsd 2.95321e+02 -4.49895e+01 1.88245e-04 DD step 8728999 load imb.: force 19.6% Step Time Lambda 8729000 174580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07645e+03 1.21060e+04 4.37835e+01 5.36902e+01 -9.04951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47268e+04 -1.51467e+04 -1.25089e+05 3.15388e+04 -9.35499e+04 Temperature Pressure (bar) Constr. rmsd 3.01684e+02 1.46036e+02 2.07403e-04 DD step 8729499 load imb.: force 17.7% Step Time Lambda 8729500 174590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13211e+03 1.21701e+04 3.02332e+01 6.81940e+01 -9.09940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48528e+04 -1.52045e+04 -1.25651e+05 3.20142e+04 -9.36365e+04 Temperature Pressure (bar) Constr. rmsd 3.06231e+02 2.28206e+01 2.11115e-04 DD step 8729999 load imb.: force 20.7% Step Time Lambda 8730000 174600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21529e+03 1.22084e+04 3.38640e+01 5.20308e+01 -9.11362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49550e+04 -1.52359e+04 -1.25817e+05 3.18077e+04 -9.40097e+04 Temperature Pressure (bar) Constr. rmsd 3.04257e+02 -2.05036e+01 1.95875e-04 DD step 8730499 load imb.: force 19.2% Step Time Lambda 8730500 174610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04539e+03 1.20929e+04 3.24500e+01 6.71705e+01 -9.07257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48618e+04 -1.51646e+04 -1.25514e+05 3.09855e+04 -9.45287e+04 Temperature Pressure (bar) Constr. rmsd 2.96392e+02 3.42936e+01 1.99118e-04 DD step 8730999 load imb.: force 22.0% Step Time Lambda 8731000 174620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01274e+03 1.22257e+04 2.79869e+01 5.61264e+01 -9.10095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45964e+04 -1.51220e+04 -1.25405e+05 3.09125e+04 -9.44928e+04 Temperature Pressure (bar) Constr. rmsd 2.95693e+02 -4.13195e+01 1.98138e-04 DD step 8731499 load imb.: force 17.0% Step Time Lambda 8731500 174630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12665e+03 1.23243e+04 4.20116e+01 5.05176e+01 -9.04161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45910e+04 -1.52927e+04 -1.24756e+05 3.09942e+04 -9.37621e+04 Temperature Pressure (bar) Constr. rmsd 2.96474e+02 -5.53877e+01 1.93640e-04 DD step 8731999 load imb.: force 19.6% Step Time Lambda 8732000 174640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02633e+03 1.24656e+04 4.13830e+01 6.14277e+01 -9.11306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51526e+04 -1.53903e+04 -1.26079e+05 3.16248e+04 -9.44539e+04 Temperature Pressure (bar) Constr. rmsd 3.02506e+02 -2.90607e+01 1.98441e-04 DD step 8732499 load imb.: force 20.7% Step Time Lambda 8732500 174650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03542e+03 1.20896e+04 1.91036e+01 4.39589e+01 -9.08215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44209e+04 -1.51620e+04 -1.25216e+05 3.13968e+04 -9.38195e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 8.43767e+01 2.16824e-04 DD step 8732999 load imb.: force 19.9% Step Time Lambda 8733000 174660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10269e+03 1.20859e+04 2.92628e+01 4.72643e+01 -9.08377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43807e+04 -1.51198e+04 -1.25073e+05 3.16768e+04 -9.33963e+04 Temperature Pressure (bar) Constr. rmsd 3.03004e+02 1.96050e+01 2.09218e-04 DD step 8733499 load imb.: force 21.6% Step Time Lambda 8733500 174670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13003e+03 1.22160e+04 4.26136e+01 6.73384e+01 -9.13791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51538e+04 -1.53942e+04 -1.26471e+05 3.17339e+04 -9.47372e+04 Temperature Pressure (bar) Constr. rmsd 3.03551e+02 -1.81364e+01 1.95042e-04 DD step 8733999 load imb.: force 22.2% Step Time Lambda 8734000 174680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13375e+03 1.22889e+04 3.12015e+01 6.77960e+01 -9.11412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50843e+04 -1.53557e+04 -1.26060e+05 3.12512e+04 -9.48084e+04 Temperature Pressure (bar) Constr. rmsd 2.98933e+02 -4.35390e+01 1.94181e-04 DD step 8734499 load imb.: force 19.9% Step Time Lambda 8734500 174690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97058e+03 1.20553e+04 2.31884e+01 6.06922e+01 -9.06177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44116e+04 -1.51244e+04 -1.25044e+05 3.10244e+04 -9.40196e+04 Temperature Pressure (bar) Constr. rmsd 2.96763e+02 2.87511e+01 1.81991e-04 DD step 8734999 load imb.: force 20.1% Step Time Lambda 8735000 174700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14546e+03 1.22643e+04 1.88100e+01 6.04958e+01 -9.10649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49213e+04 -1.52894e+04 -1.25786e+05 3.17802e+04 -9.40062e+04 Temperature Pressure (bar) Constr. rmsd 3.03993e+02 3.20570e+01 2.06512e-04 DD step 8735499 load imb.: force 19.0% Step Time Lambda 8735500 174710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02924e+03 1.23202e+04 2.99669e+01 4.32845e+01 -9.10641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49384e+04 -1.53408e+04 -1.25921e+05 3.17107e+04 -9.42100e+04 Temperature Pressure (bar) Constr. rmsd 3.03328e+02 1.04018e+02 1.91720e-04 DD step 8735999 load imb.: force 19.4% Step Time Lambda 8736000 174720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99633e+03 1.22847e+04 4.89318e+01 6.25391e+01 -9.11797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52023e+04 -1.53506e+04 -1.26340e+05 3.16598e+04 -9.46803e+04 Temperature Pressure (bar) Constr. rmsd 3.02841e+02 -3.57168e+01 1.93085e-04 DD step 8736499 load imb.: force 25.1% Step Time Lambda 8736500 174730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24899e+03 1.21598e+04 3.85960e+01 8.58134e+01 -9.12057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46992e+04 -1.53188e+04 -1.25691e+05 3.13367e+04 -9.43539e+04 Temperature Pressure (bar) Constr. rmsd 2.99751e+02 1.44683e+01 1.94535e-04 DD step 8736999 load imb.: force 19.8% Step Time Lambda 8737000 174740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01932e+03 1.22492e+04 3.08388e+01 4.56195e+01 -9.07549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43034e+04 -1.52599e+04 -1.24973e+05 3.10916e+04 -9.38816e+04 Temperature Pressure (bar) Constr. rmsd 2.97407e+02 -5.24319e+01 1.89436e-04 DD step 8737499 load imb.: force 19.9% Step Time Lambda 8737500 174750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05074e+03 1.20119e+04 3.76846e+01 6.22970e+01 -9.13846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44707e+04 -1.52543e+04 -1.25947e+05 3.17380e+04 -9.42090e+04 Temperature Pressure (bar) Constr. rmsd 3.03590e+02 -6.30344e+01 1.88611e-04 DD step 8737999 load imb.: force 17.8% Step Time Lambda 8738000 174760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06234e+03 1.22280e+04 2.41835e+01 8.82152e+01 -9.10175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48940e+04 -1.52541e+04 -1.25763e+05 3.09137e+04 -9.48492e+04 Temperature Pressure (bar) Constr. rmsd 2.95704e+02 -3.13282e+01 1.99515e-04 DD step 8738499 load imb.: force 24.8% Step Time Lambda 8738500 174770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02973e+03 1.21397e+04 3.42097e+01 5.74406e+01 -9.11531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47703e+04 -1.52863e+04 -1.25949e+05 3.13311e+04 -9.46175e+04 Temperature Pressure (bar) Constr. rmsd 2.99697e+02 -2.32778e+00 1.91553e-04 DD step 8738999 load imb.: force 19.2% Step Time Lambda 8739000 174780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12623e+03 1.24070e+04 3.01633e+01 4.08447e+01 -9.12382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49365e+04 -1.54139e+04 -1.25984e+05 3.17857e+04 -9.41986e+04 Temperature Pressure (bar) Constr. rmsd 3.04046e+02 5.12401e+01 2.05485e-04 DD step 8739499 load imb.: force 20.7% Step Time Lambda 8739500 174790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03161e+03 1.24920e+04 3.04015e+01 7.14587e+01 -9.11283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45789e+04 -1.53229e+04 -1.25405e+05 3.12988e+04 -9.41059e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 1.99466e+01 1.98088e-04 DD step 8739999 load imb.: force 20.8% Step Time Lambda 8740000 174800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00500e+03 1.21385e+04 3.71136e+01 5.93812e+01 -9.16546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45197e+04 -1.52414e+04 -1.26176e+05 3.09198e+04 -9.52560e+04 Temperature Pressure (bar) Constr. rmsd 2.95763e+02 -5.54461e+01 1.94139e-04 DD step 8740499 load imb.: force 18.5% Step Time Lambda 8740500 174810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25330e+03 1.21593e+04 2.55067e+01 6.30373e+01 -9.13660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42468e+04 -1.51842e+04 -1.25296e+05 3.11909e+04 -9.41050e+04 Temperature Pressure (bar) Constr. rmsd 2.98356e+02 4.20049e+01 1.93739e-04 DD step 8740999 load imb.: force 20.4% Step Time Lambda 8741000 174820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15065e+03 1.20467e+04 2.48921e+01 5.30950e+01 -9.12812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45562e+04 -1.51590e+04 -1.25721e+05 3.15391e+04 -9.41820e+04 Temperature Pressure (bar) Constr. rmsd 3.01687e+02 -1.47199e+01 2.07686e-04 DD step 8741499 load imb.: force 22.7% Step Time Lambda 8741500 174830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04531e+03 1.21113e+04 5.09622e+01 5.23759e+01 -9.11310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50039e+04 -1.52269e+04 -1.26102e+05 3.14356e+04 -9.46662e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 7.21057e+01 2.03740e-04 DD step 8741999 load imb.: force 22.1% Step Time Lambda 8742000 174840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16532e+03 1.22408e+04 3.88846e+01 6.26121e+01 -9.09017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49671e+04 -1.52609e+04 -1.25622e+05 3.15512e+04 -9.40708e+04 Temperature Pressure (bar) Constr. rmsd 3.01803e+02 -9.85657e+01 1.95093e-04 DD step 8742499 load imb.: force 18.9% Step Time Lambda 8742500 174850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25448e+03 1.22211e+04 3.25337e+01 5.88312e+01 -9.15215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45550e+04 -1.51872e+04 -1.25697e+05 3.12020e+04 -9.44949e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 2.77752e+01 1.91606e-04 DD step 8742999 load imb.: force 25.3% Step Time Lambda 8743000 174860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04523e+03 1.21426e+04 3.87198e+01 6.06178e+01 -9.08114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45946e+04 -1.51872e+04 -1.25306e+05 3.14411e+04 -9.38648e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 1.39381e+01 1.97301e-04 DD step 8743499 load imb.: force 20.9% Step Time Lambda 8743500 174870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30567e+03 1.21048e+04 2.88698e+01 6.76475e+01 -9.08747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47055e+04 -1.53307e+04 -1.25404e+05 3.12125e+04 -9.41913e+04 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 -3.35803e+01 1.94894e-04 DD step 8743999 load imb.: force 20.5% Step Time Lambda 8744000 174880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95837e+03 1.21209e+04 3.36084e+01 6.08672e+01 -9.06454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49779e+04 -1.51725e+04 -1.25622e+05 3.11516e+04 -9.44706e+04 Temperature Pressure (bar) Constr. rmsd 2.97980e+02 2.54210e+01 1.84243e-04 DD step 8744499 load imb.: force 20.6% Step Time Lambda 8744500 174890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91961e+03 1.22704e+04 4.78371e+01 6.81179e+01 -9.07573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54931e+04 -1.52868e+04 -1.26231e+05 3.16646e+04 -9.45667e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 1.07885e+01 2.04822e-04 DD step 8744999 load imb.: force 22.6% Step Time Lambda 8745000 174900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18147e+03 1.24295e+04 5.89745e+01 5.36137e+01 -9.14549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51522e+04 -1.51974e+04 -1.26081e+05 3.14884e+04 -9.45925e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 -6.88669e+01 1.90181e-04 DD step 8745499 load imb.: force 22.5% Step Time Lambda 8745500 174910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03422e+03 1.20654e+04 3.52980e+01 5.74922e+01 -9.09123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47134e+04 -1.51718e+04 -1.25605e+05 3.14677e+04 -9.41374e+04 Temperature Pressure (bar) Constr. rmsd 3.01004e+02 3.35165e+01 1.99437e-04 DD step 8745999 load imb.: force 16.8% Step Time Lambda 8746000 174920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00897e+03 1.22895e+04 3.47908e+01 6.20351e+01 -9.09967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52744e+04 -1.53137e+04 -1.26189e+05 3.14443e+04 -9.47451e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 1.95974e+00 1.95116e-04 DD step 8746499 load imb.: force 17.1% Step Time Lambda 8746500 174930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00846e+03 1.22481e+04 5.71058e+01 4.51925e+01 -9.09410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46434e+04 -1.51559e+04 -1.25382e+05 3.07752e+04 -9.46064e+04 Temperature Pressure (bar) Constr. rmsd 2.94380e+02 1.38164e+01 1.91593e-04 DD step 8746999 load imb.: force 17.5% Step Time Lambda 8747000 174940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11407e+03 1.23604e+04 3.57872e+01 5.16672e+01 -9.07588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51236e+04 -1.52649e+04 -1.25585e+05 3.14685e+04 -9.41169e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 3.18786e+01 1.99563e-04 DD step 8747499 load imb.: force 19.8% Step Time Lambda 8747500 174950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04423e+03 1.22921e+04 3.03895e+01 8.07725e+01 -9.15556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43517e+04 -1.53259e+04 -1.25786e+05 3.11402e+04 -9.46455e+04 Temperature Pressure (bar) Constr. rmsd 2.97871e+02 2.39701e+01 2.01284e-04 DD step 8747999 load imb.: force 20.9% Step Time Lambda 8748000 174960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32373e+03 1.23429e+04 2.72708e+01 5.44303e+01 -9.14698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46940e+04 -1.54042e+04 -1.25820e+05 3.09809e+04 -9.48387e+04 Temperature Pressure (bar) Constr. rmsd 2.96347e+02 -1.10568e+02 1.87304e-04 DD step 8748499 load imb.: force 19.6% Step Time Lambda 8748500 174970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97651e+03 1.22522e+04 2.58944e+01 5.75203e+01 -9.13706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47587e+04 -1.52792e+04 -1.26096e+05 3.13936e+04 -9.47029e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 -5.30529e+01 2.02741e-04 DD step 8748999 load imb.: force 20.0% Step Time Lambda 8749000 174980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86670e+03 1.23830e+04 2.05012e+01 5.46781e+01 -9.09664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50294e+04 -1.52538e+04 -1.25925e+05 3.13681e+04 -9.45566e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 2.09560e+01 2.08439e-04 DD step 8749499 load imb.: force 25.9% Step Time Lambda 8749500 174990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05805e+03 1.24387e+04 2.34279e+01 6.98614e+01 -9.10350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54235e+04 -1.53952e+04 -1.26264e+05 3.10677e+04 -9.51959e+04 Temperature Pressure (bar) Constr. rmsd 2.97178e+02 -8.16952e+01 1.94905e-04 DD step 8749999 load imb.: force 20.6% Step Time Lambda 8750000 175000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93795e+03 1.23950e+04 3.15504e+01 4.75808e+01 -9.12678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49084e+04 -1.53083e+04 -1.26072e+05 3.16155e+04 -9.44569e+04 Temperature Pressure (bar) Constr. rmsd 3.02418e+02 -4.49533e+01 2.01516e-04 DD step 8750499 load imb.: force 17.3% Step Time Lambda 8750500 175010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87667e+03 1.21701e+04 2.55209e+01 4.69174e+01 -9.13221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46764e+04 -1.51610e+04 -1.26040e+05 3.16772e+04 -9.43631e+04 Temperature Pressure (bar) Constr. rmsd 3.03008e+02 -7.38571e-01 1.94855e-04 DD step 8750999 load imb.: force 17.8% Step Time Lambda 8751000 175020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97710e+03 1.22353e+04 2.65441e+01 5.53745e+01 -9.11041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46346e+04 -1.51400e+04 -1.25584e+05 3.15536e+04 -9.40308e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 7.81337e+01 2.00205e-04 DD step 8751499 load imb.: force 25.0% Step Time Lambda 8751500 175030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98746e+03 1.22578e+04 4.71898e+01 5.58376e+01 -9.12425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45809e+04 -1.52015e+04 -1.25677e+05 3.18701e+04 -9.38065e+04 Temperature Pressure (bar) Constr. rmsd 3.04853e+02 5.08699e+01 2.02003e-04 DD step 8751999 load imb.: force 23.5% Step Time Lambda 8752000 175040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20685e+03 1.25024e+04 5.10527e+01 7.15079e+01 -9.11706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51131e+04 -1.54260e+04 -1.25878e+05 3.13366e+04 -9.45414e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 -3.00635e+01 1.97143e-04 DD step 8752499 load imb.: force 21.8% Step Time Lambda 8752500 175050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11253e+03 1.24973e+04 3.52583e+01 3.85511e+01 -9.06473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53731e+04 -1.55027e+04 -1.25839e+05 3.11907e+04 -9.46488e+04 Temperature Pressure (bar) Constr. rmsd 2.98354e+02 -6.33567e+01 1.99196e-04 DD step 8752999 load imb.: force 20.4% Step Time Lambda 8753000 175060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14613e+03 1.22366e+04 2.93486e+01 5.91211e+01 -9.08644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45108e+04 -1.51656e+04 -1.25070e+05 3.15985e+04 -9.34711e+04 Temperature Pressure (bar) Constr. rmsd 3.02255e+02 7.66126e+01 1.96640e-04 DD step 8753499 load imb.: force 20.5% Step Time Lambda 8753500 175070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11438e+03 1.22444e+04 2.31107e+01 6.37338e+01 -9.14351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47338e+04 -1.52936e+04 -1.26017e+05 3.13910e+04 -9.46258e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 -2.85764e+01 1.97325e-04 DD step 8753999 load imb.: force 22.2% Step Time Lambda 8754000 175080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05783e+03 1.22282e+04 3.73185e+01 3.97799e+01 -9.14386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49208e+04 -1.50860e+04 -1.26082e+05 3.12405e+04 -9.48419e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 6.47488e+01 1.89493e-04 DD step 8754499 load imb.: force 19.8% Step Time Lambda 8754500 175090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16062e+03 1.23837e+04 4.03089e+01 6.93729e+01 -9.13212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53035e+04 -1.52170e+04 -1.26188e+05 3.10374e+04 -9.51502e+04 Temperature Pressure (bar) Constr. rmsd 2.96888e+02 1.12804e+02 1.92142e-04 DD step 8754999 load imb.: force 21.0% Step Time Lambda 8755000 175100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97941e+03 1.22175e+04 1.72269e+01 5.89490e+01 -9.07374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50891e+04 -1.52017e+04 -1.25755e+05 3.11751e+04 -9.45801e+04 Temperature Pressure (bar) Constr. rmsd 2.98205e+02 5.51088e+01 1.99725e-04 DD step 8755499 load imb.: force 20.6% Step Time Lambda 8755500 175110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94554e+03 1.22686e+04 5.31224e+01 7.30804e+01 -9.12544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45055e+04 -1.52318e+04 -1.25651e+05 3.13196e+04 -9.43317e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 -6.63258e+01 1.94452e-04 DD step 8755999 load imb.: force 20.9% Step Time Lambda 8756000 175120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83742e+03 1.22153e+04 3.37555e+01 5.45147e+01 -9.07686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48542e+04 -1.52747e+04 -1.25757e+05 3.08300e+04 -9.49266e+04 Temperature Pressure (bar) Constr. rmsd 2.94904e+02 -6.69120e+01 1.90767e-04 DD step 8756499 load imb.: force 23.5% Step Time Lambda 8756500 175130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94362e+03 1.24866e+04 2.88060e+01 4.21898e+01 -9.10307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52090e+04 -1.53927e+04 -1.26131e+05 3.13991e+04 -9.47320e+04 Temperature Pressure (bar) Constr. rmsd 3.00348e+02 4.64773e+01 1.87472e-04 DD step 8756999 load imb.: force 19.4% Step Time Lambda 8757000 175140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93512e+03 1.20153e+04 3.36588e+01 7.88560e+01 -9.14699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46447e+04 -1.51190e+04 -1.26171e+05 3.13054e+04 -9.48653e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 8.62354e+01 1.84699e-04 DD step 8757499 load imb.: force 21.0% Step Time Lambda 8757500 175150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33532e+03 1.22333e+04 4.07147e+01 6.26203e+01 -9.09553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47013e+04 -1.52931e+04 -1.25278e+05 3.14357e+04 -9.38421e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 -6.45302e+01 1.91732e-04 DD step 8757999 load imb.: force 18.8% Step Time Lambda 8758000 175160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94800e+03 1.23543e+04 3.07131e+01 7.29223e+01 -9.10653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47844e+04 -1.51892e+04 -1.25633e+05 3.13773e+04 -9.42558e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 -7.85870e+01 1.89929e-04 DD step 8758499 load imb.: force 18.8% Step Time Lambda 8758500 175170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11252e+03 1.22255e+04 3.63476e+01 7.19557e+01 -9.10976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45095e+04 -1.52736e+04 -1.25434e+05 3.13017e+04 -9.41327e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 -4.26051e+01 2.00166e-04 DD step 8758999 load imb.: force 22.3% Step Time Lambda 8759000 175180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05003e+03 1.22160e+04 2.97778e+01 5.05496e+01 -9.11483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43431e+04 -1.52342e+04 -1.25379e+05 3.12020e+04 -9.41772e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 1.47782e+01 1.96262e-04 DD step 8759499 load imb.: force 18.5% Step Time Lambda 8759500 175190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00804e+03 1.22424e+04 1.89558e+01 5.42507e+01 -9.08621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46965e+04 -1.51942e+04 -1.25429e+05 3.11862e+04 -9.42429e+04 Temperature Pressure (bar) Constr. rmsd 2.98311e+02 -3.94800e+01 2.02998e-04 DD step 8759999 load imb.: force 19.6% Step Time Lambda 8760000 175200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12095e+03 1.22379e+04 2.73336e+01 7.50031e+01 -9.14236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43960e+04 -1.52883e+04 -1.25647e+05 3.11936e+04 -9.44530e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 -3.14978e+01 1.98825e-04 DD step 8760499 load imb.: force 19.5% Step Time Lambda 8760500 175210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06523e+03 1.24746e+04 1.94018e+01 6.75558e+01 -9.12364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53479e+04 -1.53246e+04 -1.26282e+05 3.14034e+04 -9.48788e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 -1.04027e+01 2.01157e-04 DD step 8760999 load imb.: force 17.1% Step Time Lambda 8761000 175220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99343e+03 1.22429e+04 3.29764e+01 6.01786e+01 -9.13133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44964e+04 -1.50045e+04 -1.25485e+05 3.15348e+04 -9.39498e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 -9.33252e+01 2.00719e-04 DD step 8761499 load imb.: force 19.7% Step Time Lambda 8761500 175230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13417e+03 1.22473e+04 2.66059e+01 4.89288e+01 -9.15333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49293e+04 -1.53256e+04 -1.26331e+05 3.15679e+04 -9.47632e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 -1.56434e+01 1.95709e-04 DD step 8761999 load imb.: force 18.4% Step Time Lambda 8762000 175240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82630e+03 1.22683e+04 2.74027e+01 6.02036e+01 -9.10273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50603e+04 -1.51829e+04 -1.26088e+05 3.13620e+04 -9.47262e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 2.69350e+01 2.05532e-04 DD step 8762499 load imb.: force 19.0% Step Time Lambda 8762500 175250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26623e+03 1.23603e+04 2.45391e+01 7.02410e+01 -9.12286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50421e+04 -1.54006e+04 -1.25950e+05 3.09799e+04 -9.49700e+04 Temperature Pressure (bar) Constr. rmsd 2.96338e+02 8.18214e+00 1.96748e-04 DD step 8762999 load imb.: force 16.7% Step Time Lambda 8763000 175260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09935e+03 1.23791e+04 4.03628e+01 7.37790e+01 -9.18487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45052e+04 -1.52534e+04 -1.26015e+05 3.14851e+04 -9.45296e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 -5.42725e+01 1.98611e-04 DD step 8763499 load imb.: force 18.7% Step Time Lambda 8763500 175270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94265e+03 1.24378e+04 3.00905e+01 8.66425e+01 -9.08581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43422e+04 -1.51396e+04 -1.24843e+05 3.10723e+04 -9.37704e+04 Temperature Pressure (bar) Constr. rmsd 2.97222e+02 -8.56869e+01 2.08840e-04 DD step 8763999 load imb.: force 18.8% Step Time Lambda 8764000 175280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14692e+03 1.23815e+04 3.95335e+01 6.43738e+01 -9.14387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47428e+04 -1.52843e+04 -1.25833e+05 3.16302e+04 -9.42032e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 -2.04336e+01 1.91812e-04 DD step 8764499 load imb.: force 22.0% Step Time Lambda 8764500 175290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04647e+03 1.21716e+04 3.72637e+01 5.11456e+01 -9.11881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45171e+04 -1.51439e+04 -1.25543e+05 3.17693e+04 -9.37733e+04 Temperature Pressure (bar) Constr. rmsd 3.03889e+02 6.47633e+01 2.00340e-04 DD step 8764999 load imb.: force 19.1% Step Time Lambda 8765000 175300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01388e+03 1.23971e+04 6.11351e+01 5.41809e+01 -9.12544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47744e+04 -1.52399e+04 -1.25742e+05 3.14242e+04 -9.43182e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 8.32205e+01 1.95879e-04 DD step 8765499 load imb.: force 17.7% Step Time Lambda 8765500 175310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15052e+03 1.25021e+04 3.81658e+01 4.24379e+01 -9.07042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52211e+04 -1.52803e+04 -1.25472e+05 3.15019e+04 -9.39705e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 1.79717e+01 1.99804e-04 DD step 8765999 load imb.: force 20.8% Step Time Lambda 8766000 175320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08810e+03 1.24164e+04 2.08877e+01 5.72076e+01 -9.13283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49711e+04 -1.52173e+04 -1.25934e+05 3.16195e+04 -9.43147e+04 Temperature Pressure (bar) Constr. rmsd 3.02456e+02 -3.14214e+01 2.04273e-04 DD step 8766499 load imb.: force 23.6% Step Time Lambda 8766500 175330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22323e+03 1.22618e+04 1.71119e+01 4.19961e+01 -9.11626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50687e+04 -1.52787e+04 -1.25966e+05 3.19977e+04 -9.39680e+04 Temperature Pressure (bar) Constr. rmsd 3.06074e+02 6.21380e+01 2.22589e-04 DD step 8766999 load imb.: force 20.2% Step Time Lambda 8767000 175340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98873e+03 1.23331e+04 4.34158e+01 4.98627e+01 -9.12216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48699e+04 -1.53719e+04 -1.26048e+05 3.13984e+04 -9.46499e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -9.16965e+01 2.04104e-04 DD step 8767499 load imb.: force 24.3% Step Time Lambda 8767500 175350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08158e+03 1.23131e+04 3.46395e+01 5.56772e+01 -9.10530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48322e+04 -1.52113e+04 -1.25611e+05 3.14213e+04 -9.41902e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 2.85776e+01 2.04506e-04 DD step 8767999 load imb.: force 17.4% Step Time Lambda 8768000 175360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83834e+03 1.23033e+04 3.26432e+01 7.55797e+01 -9.13949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45808e+04 -1.51322e+04 -1.25858e+05 3.14289e+04 -9.44292e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 -3.13307e+01 1.84936e-04 DD step 8768499 load imb.: force 19.7% Step Time Lambda 8768500 175370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99222e+03 1.21080e+04 3.37621e+01 6.38678e+01 -9.04247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47570e+04 -1.52285e+04 -1.25212e+05 3.13427e+04 -9.38697e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 -5.83231e+01 1.83736e-04 DD step 8768999 load imb.: force 21.3% Step Time Lambda 8769000 175380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11292e+03 1.21168e+04 3.78951e+01 5.85516e+01 -9.12386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41943e+04 -1.52858e+04 -1.25392e+05 3.13622e+04 -9.40302e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 -6.52852e+01 2.02562e-04 DD step 8769499 load imb.: force 16.8% Step Time Lambda 8769500 175390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02171e+03 1.21791e+04 4.32338e+01 5.51266e+01 -9.12017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46647e+04 -1.51812e+04 -1.25748e+05 3.13865e+04 -9.43620e+04 Temperature Pressure (bar) Constr. rmsd 3.00227e+02 1.94986e+01 1.93987e-04 DD step 8769999 load imb.: force 17.5% Step Time Lambda 8770000 175400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06775e+03 1.21105e+04 2.85675e+01 7.37012e+01 -9.12855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53583e+04 -1.52541e+04 -1.26617e+05 3.15209e+04 -9.50965e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 1.03018e+02 2.13341e-04 DD step 8770499 load imb.: force 17.6% Step Time Lambda 8770500 175410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94492e+03 1.23956e+04 2.29179e+01 5.07444e+01 -9.06788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50370e+04 -1.52392e+04 -1.25541e+05 3.19159e+04 -9.36248e+04 Temperature Pressure (bar) Constr. rmsd 3.05292e+02 2.71240e+01 2.00205e-04 DD step 8770999 load imb.: force 21.5% Step Time Lambda 8771000 175420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25106e+03 1.21757e+04 1.98497e+01 6.69839e+01 -9.12086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48021e+04 -1.51470e+04 -1.25644e+05 3.18858e+04 -9.37583e+04 Temperature Pressure (bar) Constr. rmsd 3.05003e+02 5.93112e+01 2.01145e-04 DD step 8771499 load imb.: force 19.8% Step Time Lambda 8771500 175430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02811e+03 1.23443e+04 4.19621e+01 7.10503e+01 -9.14214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53883e+04 -1.53187e+04 -1.26643e+05 3.14247e+04 -9.52183e+04 Temperature Pressure (bar) Constr. rmsd 3.00593e+02 2.21348e+01 2.11236e-04 DD step 8771999 load imb.: force 20.1% Step Time Lambda 8772000 175440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16618e+03 1.22181e+04 2.85430e+01 4.54967e+01 -9.09624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43299e+04 -1.53018e+04 -1.25136e+05 3.14440e+04 -9.36919e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 -4.27791e+01 1.96181e-04 DD step 8772499 load imb.: force 24.6% Step Time Lambda 8772500 175450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97647e+03 1.22195e+04 3.29753e+01 4.93409e+01 -9.17345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47594e+04 -1.51949e+04 -1.26410e+05 3.10469e+04 -9.53636e+04 Temperature Pressure (bar) Constr. rmsd 2.96978e+02 9.94605e+00 1.92527e-04 DD step 8772999 load imb.: force 19.8% Step Time Lambda 8773000 175460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75976e+03 1.22820e+04 2.22112e+01 6.89385e+01 -9.08199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49808e+04 -1.52500e+04 -1.25918e+05 3.11194e+04 -9.47985e+04 Temperature Pressure (bar) Constr. rmsd 2.97672e+02 -6.86075e+00 1.89563e-04 DD step 8773499 load imb.: force 20.1% Step Time Lambda 8773500 175470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02985e+03 1.21399e+04 3.61303e+01 6.81204e+01 -9.13989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46535e+04 -1.51869e+04 -1.25965e+05 3.16359e+04 -9.43295e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 -3.19176e+00 2.08918e-04 DD step 8773999 load imb.: force 19.4% Step Time Lambda 8774000 175480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07015e+03 1.22449e+04 2.59225e+01 4.71560e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49632e+04 -1.53029e+04 -1.26245e+05 3.17498e+04 -9.44955e+04 Temperature Pressure (bar) Constr. rmsd 3.03702e+02 -9.52810e+00 1.94239e-04 DD step 8774499 load imb.: force 18.0% Step Time Lambda 8774500 175490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09096e+03 1.23645e+04 4.07871e+01 6.27152e+01 -9.15856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51244e+04 -1.52233e+04 -1.26374e+05 3.13897e+04 -9.49847e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 1.11297e+02 1.95247e-04 DD step 8774999 load imb.: force 20.3% Step Time Lambda 8775000 175500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15801e+03 1.22423e+04 2.58256e+01 7.36219e+01 -9.10974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51789e+04 -1.52690e+04 -1.26046e+05 3.13192e+04 -9.47263e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 5.65624e+01 2.01906e-04 DD step 8775499 load imb.: force 23.6% Step Time Lambda 8775500 175510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98784e+03 1.22440e+04 4.22242e+01 7.41340e+01 -9.13879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50076e+04 -1.52814e+04 -1.26329e+05 3.15954e+04 -9.47333e+04 Temperature Pressure (bar) Constr. rmsd 3.02226e+02 3.37455e+01 2.01226e-04 DD step 8775999 load imb.: force 19.8% Step Time Lambda 8776000 175520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34396e+03 1.22437e+04 2.16591e+01 4.27372e+01 -9.11116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46130e+04 -1.52086e+04 -1.25281e+05 3.15739e+04 -9.37073e+04 Temperature Pressure (bar) Constr. rmsd 3.02020e+02 4.51561e+00 1.99088e-04 DD step 8776499 load imb.: force 19.4% Step Time Lambda 8776500 175530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95187e+03 1.22549e+04 2.19012e+01 4.52637e+01 -9.10966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45843e+04 -1.52199e+04 -1.25627e+05 3.14554e+04 -9.41714e+04 Temperature Pressure (bar) Constr. rmsd 3.00886e+02 -6.14817e-01 1.97823e-04 DD step 8776999 load imb.: force 25.1% Step Time Lambda 8777000 175540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24004e+03 1.21925e+04 3.37275e+01 7.39339e+01 -9.05562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47797e+04 -1.50790e+04 -1.24875e+05 3.15484e+04 -9.33263e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 1.23016e+02 1.97528e-04 DD step 8777499 load imb.: force 19.4% Step Time Lambda 8777500 175550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17059e+03 1.23729e+04 3.42874e+01 4.90494e+01 -9.12447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48875e+04 -1.52793e+04 -1.25785e+05 3.09787e+04 -9.48060e+04 Temperature Pressure (bar) Constr. rmsd 2.96326e+02 -5.77525e+01 2.01221e-04 DD step 8777999 load imb.: force 22.6% Step Time Lambda 8778000 175560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07268e+03 1.23901e+04 2.37909e+01 8.24686e+01 -9.06611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47920e+04 -1.52059e+04 -1.25090e+05 3.13313e+04 -9.37587e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 2.30125e+01 1.88946e-04 DD step 8778499 load imb.: force 21.8% Step Time Lambda 8778500 175570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96278e+03 1.21554e+04 2.82555e+01 5.60280e+01 -9.09978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48019e+04 -1.53336e+04 -1.25931e+05 3.10746e+04 -9.48563e+04 Temperature Pressure (bar) Constr. rmsd 2.97244e+02 -3.55069e+01 1.88666e-04 DD step 8778999 load imb.: force 21.1% Step Time Lambda 8779000 175580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99185e+03 1.23183e+04 2.47257e+01 6.21482e+01 -9.10095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51036e+04 -1.54116e+04 -1.26128e+05 3.09724e+04 -9.51552e+04 Temperature Pressure (bar) Constr. rmsd 2.96266e+02 2.50584e+01 1.85497e-04 DD step 8779499 load imb.: force 20.2% Step Time Lambda 8779500 175590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88520e+03 1.20738e+04 1.60866e+01 8.93120e+01 -9.13112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.51702e+04 -1.26272e+05 3.16803e+04 -9.45912e+04 Temperature Pressure (bar) Constr. rmsd 3.03038e+02 9.30198e+01 1.93816e-04 DD step 8779999 load imb.: force 19.8% Step Time Lambda 8780000 175600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89475e+03 1.20874e+04 4.88776e+01 6.18372e+01 -9.05398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43745e+04 -1.50674e+04 -1.24889e+05 3.13699e+04 -9.35189e+04 Temperature Pressure (bar) Constr. rmsd 3.00068e+02 6.92992e+01 2.05877e-04 DD step 8780499 load imb.: force 19.3% Step Time Lambda 8780500 175610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10831e+03 1.22948e+04 3.14118e+01 6.06504e+01 -9.09465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44991e+04 -1.51934e+04 -1.25144e+05 3.17044e+04 -9.34395e+04 Temperature Pressure (bar) Constr. rmsd 3.03268e+02 1.57309e+01 2.01204e-04 DD step 8780999 load imb.: force 23.0% Step Time Lambda 8781000 175620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97030e+03 1.20779e+04 2.11948e+01 5.12221e+01 -9.10207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46673e+04 -1.50930e+04 -1.25660e+05 3.15505e+04 -9.41099e+04 Temperature Pressure (bar) Constr. rmsd 3.01796e+02 5.05208e+01 1.95002e-04 DD step 8781499 load imb.: force 23.4% Step Time Lambda 8781500 175630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88761e+03 1.24442e+04 1.71745e+01 5.96716e+01 -9.12346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57457e+04 -1.52851e+04 -1.26857e+05 3.12151e+04 -9.56416e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 1.45826e+01 1.91361e-04 DD step 8781999 load imb.: force 23.1% Step Time Lambda 8782000 175640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98078e+03 1.23588e+04 1.92030e+01 6.58671e+01 -9.17008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48868e+04 -1.52695e+04 -1.26432e+05 3.15394e+04 -9.48929e+04 Temperature Pressure (bar) Constr. rmsd 3.01690e+02 -5.35692e+01 1.87381e-04 DD step 8782499 load imb.: force 22.1% Step Time Lambda 8782500 175650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02758e+03 1.24284e+04 1.95761e+01 7.71863e+01 -9.06920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55222e+04 -1.54663e+04 -1.26128e+05 3.15636e+04 -9.45642e+04 Temperature Pressure (bar) Constr. rmsd 3.01921e+02 -5.64846e+00 1.96011e-04 DD step 8782999 load imb.: force 18.0% Step Time Lambda 8783000 175660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09309e+03 1.21396e+04 2.31670e+01 5.44566e+01 -9.13912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47487e+04 -1.52252e+04 -1.26055e+05 3.14515e+04 -9.46033e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 -4.51405e+01 1.82919e-04 DD step 8783499 load imb.: force 18.7% Step Time Lambda 8783500 175670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94093e+03 1.23965e+04 4.21152e+01 8.93663e+01 -9.10800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52076e+04 -1.52503e+04 -1.26069e+05 3.14029e+04 -9.46662e+04 Temperature Pressure (bar) Constr. rmsd 3.00384e+02 4.47090e+01 2.01819e-04 DD step 8783999 load imb.: force 18.2% Step Time Lambda 8784000 175680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04309e+03 1.20975e+04 3.90464e+01 5.50265e+01 -9.13629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47479e+04 -1.52746e+04 -1.26151e+05 3.13582e+04 -9.47926e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 6.40751e+01 1.90880e-04 DD step 8784499 load imb.: force 23.2% Step Time Lambda 8784500 175690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02212e+03 1.22618e+04 2.81532e+01 8.96931e+01 -9.13402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51868e+04 -1.52412e+04 -1.26367e+05 3.09972e+04 -9.53693e+04 Temperature Pressure (bar) Constr. rmsd 2.96504e+02 -1.10314e+01 2.00788e-04 DD step 8784999 load imb.: force 20.9% Step Time Lambda 8785000 175700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92611e+03 1.20552e+04 3.22215e+01 5.02223e+01 -9.21293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43851e+04 -1.51463e+04 -1.26597e+05 3.12525e+04 -9.53444e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 -1.04572e+01 1.93251e-04 DD step 8785499 load imb.: force 18.1% Step Time Lambda 8785500 175710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05146e+03 1.21836e+04 2.37352e+01 6.68602e+01 -9.09172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48059e+04 -1.51651e+04 -1.25563e+05 3.12205e+04 -9.43421e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 -2.48030e+01 1.95478e-04 DD step 8785999 load imb.: force 19.8% Step Time Lambda 8786000 175720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01473e+03 1.19810e+04 2.68890e+01 5.55129e+01 -9.10356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44328e+04 -1.52305e+04 -1.25621e+05 3.14492e+04 -9.41716e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 4.45077e+01 1.98385e-04 DD step 8786499 load imb.: force 22.2% Step Time Lambda 8786500 175730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02936e+03 1.23376e+04 3.11028e+01 6.13268e+01 -9.06631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51027e+04 -1.52940e+04 -1.25600e+05 3.10130e+04 -9.45873e+04 Temperature Pressure (bar) Constr. rmsd 2.96655e+02 -4.69169e+01 1.94324e-04 DD step 8786999 load imb.: force 19.0% Step Time Lambda 8787000 175740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18354e+03 1.21740e+04 2.53669e+01 6.70776e+01 -9.09100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50626e+04 -1.52681e+04 -1.25791e+05 3.12385e+04 -9.45522e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 3.45987e+01 1.95242e-04 DD step 8787499 load imb.: force 20.6% Step Time Lambda 8787500 175750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13309e+03 1.20321e+04 2.32840e+01 7.30375e+01 -9.08738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51173e+04 -1.52213e+04 -1.25951e+05 3.12849e+04 -9.46659e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 -2.19784e+01 1.91979e-04 DD step 8787999 load imb.: force 20.8% Step Time Lambda 8788000 175760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27288e+03 1.22845e+04 3.13468e+01 8.36414e+01 -9.15720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46948e+04 -1.53407e+04 -1.25935e+05 3.14949e+04 -9.44401e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 -7.99450e+01 2.07531e-04 DD step 8788499 load imb.: force 18.6% Step Time Lambda 8788500 175770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15058e+03 1.23243e+04 2.79073e+01 6.71952e+01 -9.08289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52267e+04 -1.54386e+04 -1.25924e+05 3.15976e+04 -9.43266e+04 Temperature Pressure (bar) Constr. rmsd 3.02247e+02 1.43774e+01 1.98186e-04 DD step 8788999 load imb.: force 20.5% Step Time Lambda 8789000 175780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06164e+03 1.22343e+04 2.92301e+01 5.73458e+01 -9.14288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44748e+04 -1.53189e+04 -1.25840e+05 3.20454e+04 -9.37946e+04 Temperature Pressure (bar) Constr. rmsd 3.06530e+02 1.12512e+02 2.10444e-04 DD step 8789499 load imb.: force 22.5% Step Time Lambda 8789500 175790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02076e+03 1.23130e+04 2.99757e+01 5.42570e+01 -9.12240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52210e+04 -1.52987e+04 -1.26326e+05 3.17265e+04 -9.45991e+04 Temperature Pressure (bar) Constr. rmsd 3.03479e+02 -4.12067e+01 1.95936e-04 DD step 8789999 load imb.: force 20.5% Step Time Lambda 8790000 175800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38801e+03 1.22726e+04 2.44554e+01 4.70691e+01 -9.14507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52370e+04 -1.53540e+04 -1.26310e+05 3.11873e+04 -9.51221e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 5.04323e+01 1.87084e-04 DD step 8790499 load imb.: force 23.1% Step Time Lambda 8790500 175810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82608e+03 1.24341e+04 2.45047e+01 6.66356e+01 -9.13177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51569e+04 -1.52748e+04 -1.26398e+05 3.15232e+04 -9.48749e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 -9.00626e+00 2.02352e-04 DD step 8790999 load imb.: force 21.7% Step Time Lambda 8791000 175820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19427e+03 1.25402e+04 3.00389e+01 5.73002e+01 -9.14017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54411e+04 -1.55305e+04 -1.26552e+05 3.11232e+04 -9.54284e+04 Temperature Pressure (bar) Constr. rmsd 2.97709e+02 3.71454e+01 1.82788e-04 DD step 8791499 load imb.: force 18.5% Step Time Lambda 8791500 175830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07729e+03 1.22815e+04 3.10939e+01 5.39377e+01 -9.18588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44694e+04 -1.51987e+04 -1.26083e+05 3.13217e+04 -9.47615e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 -8.30659e+00 1.93540e-04 DD step 8791999 load imb.: force 18.6% Step Time Lambda 8792000 175840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08492e+03 1.24549e+04 2.13539e+01 5.74147e+01 -9.14021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52885e+04 -1.53151e+04 -1.26387e+05 3.16700e+04 -9.47171e+04 Temperature Pressure (bar) Constr. rmsd 3.02939e+02 -1.39806e+00 1.88416e-04 DD step 8792499 load imb.: force 18.1% Step Time Lambda 8792500 175850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02342e+03 1.21333e+04 2.27014e+01 5.65317e+01 -9.12144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41825e+04 -1.51341e+04 -1.25295e+05 3.15781e+04 -9.37169e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 1.11599e+01 1.95154e-04 DD step 8792999 load imb.: force 23.9% Step Time Lambda 8793000 175860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24942e+03 1.24368e+04 2.48675e+01 7.86574e+01 -9.06437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.61339e+04 -1.55140e+04 -1.26502e+05 3.11626e+04 -9.53393e+04 Temperature Pressure (bar) Constr. rmsd 2.98085e+02 4.96358e+01 2.04020e-04 DD step 8793499 load imb.: force 21.4% Step Time Lambda 8793500 175870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05735e+03 1.23202e+04 2.44358e+01 5.66363e+01 -9.08477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52301e+04 -1.53172e+04 -1.25936e+05 3.17272e+04 -9.42092e+04 Temperature Pressure (bar) Constr. rmsd 3.03486e+02 8.21887e+01 2.04165e-04 DD step 8793999 load imb.: force 18.9% Step Time Lambda 8794000 175880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13988e+03 1.21716e+04 2.98696e+01 7.39861e+01 -9.15994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46796e+04 -1.51750e+04 -1.26039e+05 3.15115e+04 -9.45270e+04 Temperature Pressure (bar) Constr. rmsd 3.01423e+02 4.84601e+01 1.93715e-04 DD step 8794499 load imb.: force 17.1% Step Time Lambda 8794500 175890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18014e+03 1.24327e+04 1.81558e+01 6.01880e+01 -9.08372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52712e+04 -1.54692e+04 -1.25886e+05 3.13535e+04 -9.45328e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 -4.96849e+01 1.91886e-04 DD step 8794999 load imb.: force 21.6% Step Time Lambda 8795000 175900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25729e+03 1.22340e+04 2.09463e+01 6.92687e+01 -9.10685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50020e+04 -1.53406e+04 -1.25830e+05 3.11642e+04 -9.46655e+04 Temperature Pressure (bar) Constr. rmsd 2.98100e+02 -5.26371e+00 1.93887e-04 DD step 8795499 load imb.: force 20.1% Step Time Lambda 8795500 175910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10438e+03 1.22078e+04 2.27071e+01 5.08235e+01 -9.13477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52053e+04 -1.53072e+04 -1.26475e+05 3.14875e+04 -9.49870e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 -8.85585e+01 1.99218e-04 DD step 8795999 load imb.: force 24.3% Step Time Lambda 8796000 175920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12013e+03 1.20456e+04 3.27512e+01 5.62921e+01 -9.16226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47347e+04 -1.51695e+04 -1.26272e+05 3.10613e+04 -9.52107e+04 Temperature Pressure (bar) Constr. rmsd 2.97117e+02 -7.88102e+01 1.98234e-04 DD step 8796499 load imb.: force 18.3% Step Time Lambda 8796500 175930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21868e+03 1.23029e+04 1.69796e+01 5.51433e+01 -9.13985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50421e+04 -1.52944e+04 -1.26141e+05 3.13767e+04 -9.47646e+04 Temperature Pressure (bar) Constr. rmsd 3.00133e+02 -9.35057e+01 1.90679e-04 DD step 8796999 load imb.: force 19.6% Step Time Lambda 8797000 175940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01245e+03 1.20990e+04 3.04758e+01 6.57079e+01 -9.12092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46524e+04 -1.52053e+04 -1.25859e+05 3.10006e+04 -9.48586e+04 Temperature Pressure (bar) Constr. rmsd 2.96536e+02 -4.83760e+01 1.86232e-04 DD step 8797499 load imb.: force 17.4% Step Time Lambda 8797500 175950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35098e+03 1.19966e+04 2.17112e+01 8.49582e+01 -9.13842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44630e+04 -1.52754e+04 -1.25668e+05 3.17798e+04 -9.38885e+04 Temperature Pressure (bar) Constr. rmsd 3.03989e+02 -8.69693e+00 1.97470e-04 DD step 8797999 load imb.: force 20.4% Step Time Lambda 8798000 175960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15585e+03 1.22314e+04 2.61299e+01 6.78999e+01 -9.18770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47883e+04 -1.53056e+04 -1.26490e+05 3.12473e+04 -9.52424e+04 Temperature Pressure (bar) Constr. rmsd 2.98896e+02 -4.69396e+01 1.94649e-04 DD step 8798499 load imb.: force 22.2% Step Time Lambda 8798500 175970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37314e+03 1.22021e+04 2.21912e+01 6.93143e+01 -9.16846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44738e+04 -1.54203e+04 -1.25912e+05 3.16379e+04 -9.42740e+04 Temperature Pressure (bar) Constr. rmsd 3.02632e+02 -3.09417e+01 1.91893e-04 DD step 8798999 load imb.: force 21.0% Step Time Lambda 8799000 175980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10432e+03 1.23703e+04 3.51304e+01 6.20520e+01 -9.13445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48390e+04 -1.53508e+04 -1.25962e+05 3.21033e+04 -9.38591e+04 Temperature Pressure (bar) Constr. rmsd 3.07084e+02 4.25216e+01 1.89219e-04 DD step 8799499 load imb.: force 19.1% Step Time Lambda 8799500 175990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23217e+03 1.24477e+04 2.45386e+01 4.81183e+01 -9.14247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46444e+04 -1.54205e+04 -1.25737e+05 3.13646e+04 -9.43724e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 -7.10033e+01 1.91610e-04 DD step 8799999 load imb.: force 19.3% Step Time Lambda 8800000 176000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04350e+03 1.21228e+04 1.35700e+01 5.08355e+01 -9.10122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47148e+04 -1.52230e+04 -1.25719e+05 3.14708e+04 -9.42486e+04 Temperature Pressure (bar) Constr. rmsd 3.01033e+02 -1.27045e+02 1.85706e-04 DD step 8800499 load imb.: force 17.6% Step Time Lambda 8800500 176010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08570e+03 1.21412e+04 2.23062e+01 7.48281e+01 -9.17043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44199e+04 -1.52666e+04 -1.26067e+05 3.11412e+04 -9.49256e+04 Temperature Pressure (bar) Constr. rmsd 2.97881e+02 -4.50925e+01 1.93335e-04 DD step 8800999 load imb.: force 21.8% Step Time Lambda 8801000 176020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82328e+03 1.22307e+04 4.32146e+01 5.20152e+01 -9.10042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53614e+04 -1.52179e+04 -1.26434e+05 3.10100e+04 -9.54243e+04 Temperature Pressure (bar) Constr. rmsd 2.96625e+02 4.37815e+01 1.92478e-04 DD step 8801499 load imb.: force 21.4% Step Time Lambda 8801500 176030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93268e+03 1.23698e+04 3.90612e+01 5.34185e+01 -9.10605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46235e+04 -1.52696e+04 -1.25559e+05 3.14134e+04 -9.41452e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 2.15233e+01 1.97031e-04 DD step 8801999 load imb.: force 21.7% Step Time Lambda 8802000 176040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92111e+03 1.22605e+04 2.43901e+01 5.20676e+01 -9.10904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48985e+04 -1.53043e+04 -1.26035e+05 3.10200e+04 -9.50152e+04 Temperature Pressure (bar) Constr. rmsd 2.96721e+02 -3.24186e+01 2.01110e-04 DD step 8802499 load imb.: force 22.9% Step Time Lambda 8802500 176050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99919e+03 1.25055e+04 2.26346e+01 6.92267e+01 -9.09444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50718e+04 -1.54331e+04 -1.25853e+05 3.08178e+04 -9.50350e+04 Temperature Pressure (bar) Constr. rmsd 2.94787e+02 -7.08833e+01 1.93586e-04 DD step 8802999 load imb.: force 22.0% Step Time Lambda 8803000 176060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04239e+03 1.22883e+04 1.96600e+01 5.49531e+01 -9.12608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51480e+04 -1.53369e+04 -1.26340e+05 3.16370e+04 -9.47034e+04 Temperature Pressure (bar) Constr. rmsd 3.02624e+02 -9.21056e+01 2.19297e-04 DD step 8803499 load imb.: force 19.3% Step Time Lambda 8803500 176070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06702e+03 1.21859e+04 3.10868e+01 5.55387e+01 -9.13148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52586e+04 -1.52295e+04 -1.26463e+05 3.13964e+04 -9.50669e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 1.57177e+00 1.98021e-04 DD step 8803999 load imb.: force 21.3% Step Time Lambda 8804000 176080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09677e+03 1.18919e+04 1.18399e+01 5.14748e+01 -9.12891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39298e+04 -1.50481e+04 -1.25215e+05 3.14887e+04 -9.37264e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 6.28827e+01 1.99488e-04 DD step 8804499 load imb.: force 20.7% Step Time Lambda 8804500 176090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04868e+03 1.23386e+04 1.93034e+01 7.34748e+01 -9.13097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50323e+04 -1.53220e+04 -1.26184e+05 3.16190e+04 -9.45649e+04 Temperature Pressure (bar) Constr. rmsd 3.02451e+02 2.28053e+01 1.91362e-04 DD step 8804999 load imb.: force 21.4% Step Time Lambda 8805000 176100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98922e+03 1.22922e+04 2.72779e+01 6.31040e+01 -9.10666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45837e+04 -1.52910e+04 -1.25569e+05 3.13574e+04 -9.42121e+04 Temperature Pressure (bar) Constr. rmsd 2.99948e+02 -7.80239e+01 1.88169e-04 DD step 8805499 load imb.: force 19.8% Step Time Lambda 8805500 176110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00838e+03 1.22838e+04 2.45741e+01 7.16768e+01 -9.12461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49810e+04 -1.52536e+04 -1.26092e+05 3.11873e+04 -9.49049e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 -5.73613e+01 1.86037e-04 DD step 8805999 load imb.: force 21.5% Step Time Lambda 8806000 176120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05893e+03 1.22224e+04 3.64857e+01 5.86499e+01 -9.09311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45523e+04 -1.53728e+04 -1.25480e+05 3.09621e+04 -9.45176e+04 Temperature Pressure (bar) Constr. rmsd 2.96167e+02 -6.68664e+01 2.07780e-04 DD step 8806499 load imb.: force 17.3% Step Time Lambda 8806500 176130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15209e+03 1.24628e+04 3.14891e+01 8.35224e+01 -9.04392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56987e+04 -1.53918e+04 -1.25800e+05 3.13632e+04 -9.44365e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 1.02007e+01 2.00509e-04 DD step 8806999 load imb.: force 22.2% Step Time Lambda 8807000 176140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00763e+03 1.20323e+04 2.85606e+01 5.50543e+01 -9.07625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45113e+04 -1.52582e+04 -1.25408e+05 3.12490e+04 -9.41593e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 -3.13115e+01 1.98010e-04 DD step 8807499 load imb.: force 18.9% Step Time Lambda 8807500 176150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17529e+03 1.24854e+04 3.93858e+01 6.73457e+01 -9.12808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55630e+04 -1.54984e+04 -1.26575e+05 3.11845e+04 -9.53903e+04 Temperature Pressure (bar) Constr. rmsd 2.98295e+02 9.28174e+01 1.94825e-04 DD step 8807999 load imb.: force 21.0% Step Time Lambda 8808000 176160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06130e+03 1.24273e+04 3.13373e+01 5.20076e+01 -9.07739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47472e+04 -1.53560e+04 -1.25305e+05 3.14064e+04 -9.38987e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 -4.70929e+00 2.04158e-04 DD step 8808499 load imb.: force 21.2% Step Time Lambda 8808500 176170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08891e+03 1.25298e+04 3.06107e+01 4.98445e+01 -9.05221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55338e+04 -1.52784e+04 -1.25635e+05 3.15833e+04 -9.40519e+04 Temperature Pressure (bar) Constr. rmsd 3.02110e+02 -6.71318e+01 2.05727e-04 DD step 8808999 load imb.: force 19.8% Step Time Lambda 8809000 176180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08384e+03 1.21391e+04 2.50135e+01 7.40077e+01 -9.15700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47727e+04 -1.52265e+04 -1.26247e+05 3.12442e+04 -9.50030e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 8.04004e+01 1.94447e-04 DD step 8809499 load imb.: force 19.4% Step Time Lambda 8809500 176190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04772e+03 1.21383e+04 4.56902e+01 5.58094e+01 -9.09057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49510e+04 -1.52925e+04 -1.25862e+05 3.15731e+04 -9.42886e+04 Temperature Pressure (bar) Constr. rmsd 3.02012e+02 1.25733e+01 2.04466e-04 DD step 8809999 load imb.: force 20.4% Step Time Lambda 8810000 176200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12473e+03 1.23568e+04 4.80624e+01 6.26771e+01 -9.05797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52670e+04 -1.53712e+04 -1.25626e+05 3.16262e+04 -9.39994e+04 Temperature Pressure (bar) Constr. rmsd 3.02520e+02 1.25967e+01 2.08457e-04 DD step 8810499 load imb.: force 20.3% Step Time Lambda 8810500 176210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00803e+03 1.23152e+04 2.88645e+01 7.86287e+01 -9.04506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50565e+04 -1.52962e+04 -1.25373e+05 3.11690e+04 -9.42036e+04 Temperature Pressure (bar) Constr. rmsd 2.98147e+02 8.21461e+01 1.85211e-04 DD step 8810999 load imb.: force 20.7% Step Time Lambda 8811000 176220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10852e+03 1.20547e+04 3.49638e+01 5.08179e+01 -9.14931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48015e+04 -1.52000e+04 -1.26246e+05 3.14500e+04 -9.47956e+04 Temperature Pressure (bar) Constr. rmsd 3.00835e+02 1.03679e+02 1.83253e-04 DD step 8811499 load imb.: force 22.2% Step Time Lambda 8811500 176230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74526e+03 1.21498e+04 2.62885e+01 6.43393e+01 -9.08756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47688e+04 -1.51803e+04 -1.25839e+05 3.14458e+04 -9.43932e+04 Temperature Pressure (bar) Constr. rmsd 3.00795e+02 -1.08274e+02 2.03414e-04 DD step 8811999 load imb.: force 18.9% Step Time Lambda 8812000 176240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95973e+03 1.23009e+04 3.28035e+01 5.64506e+01 -9.07510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52494e+04 -1.52532e+04 -1.25904e+05 3.09578e+04 -9.49459e+04 Temperature Pressure (bar) Constr. rmsd 2.96127e+02 -2.08722e+00 1.92371e-04 DD step 8812499 load imb.: force 19.8% Step Time Lambda 8812500 176250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01367e+03 1.22384e+04 2.95167e+01 6.10444e+01 -9.12474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49852e+04 -1.51447e+04 -1.26035e+05 3.13555e+04 -9.46792e+04 Temperature Pressure (bar) Constr. rmsd 2.99930e+02 1.62353e+02 1.97851e-04 DD step 8812999 load imb.: force 19.0% Step Time Lambda 8813000 176260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13510e+03 1.22486e+04 5.22938e+01 7.10532e+01 -9.14027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49414e+04 -1.52868e+04 -1.26124e+05 3.13476e+04 -9.47763e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 9.55736e+01 2.00624e-04 DD step 8813499 load imb.: force 19.7% Step Time Lambda 8813500 176270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31484e+03 1.21453e+04 1.66030e+01 4.32505e+01 -9.13356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45590e+04 -1.52225e+04 -1.25597e+05 3.16105e+04 -9.39866e+04 Temperature Pressure (bar) Constr. rmsd 3.02370e+02 2.02274e+01 2.02984e-04 DD step 8813999 load imb.: force 17.7% Step Time Lambda 8814000 176280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92649e+03 1.22394e+04 3.33598e+01 5.22618e+01 -9.11654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50007e+04 -1.51872e+04 -1.26102e+05 3.16204e+04 -9.44813e+04 Temperature Pressure (bar) Constr. rmsd 3.02465e+02 7.63383e+01 1.96513e-04 DD step 8814499 load imb.: force 20.2% Step Time Lambda 8814500 176290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19859e+03 1.20162e+04 3.00239e+01 5.32804e+01 -9.11580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42649e+04 -1.52453e+04 -1.25370e+05 3.19679e+04 -9.34022e+04 Temperature Pressure (bar) Constr. rmsd 3.05788e+02 -4.44938e+01 2.07771e-04 DD step 8814999 load imb.: force 21.7% Step Time Lambda 8815000 176300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03207e+03 1.22180e+04 2.12070e+01 5.88078e+01 -9.13755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47701e+04 -1.52688e+04 -1.26084e+05 3.12943e+04 -9.47900e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 -4.90023e+01 1.94081e-04 DD step 8815499 load imb.: force 23.5% Step Time Lambda 8815500 176310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13229e+03 1.21205e+04 2.80705e+01 6.03141e+01 -9.07234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47345e+04 -1.53596e+04 -1.25476e+05 3.11299e+04 -9.43465e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 5.10718e+01 1.93134e-04 DD step 8815999 load imb.: force 17.7% Step Time Lambda 8816000 176320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01317e+03 1.25344e+04 4.45123e+01 4.13828e+01 -9.15942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55032e+04 -1.54736e+04 -1.26938e+05 3.10058e+04 -9.59317e+04 Temperature Pressure (bar) Constr. rmsd 2.96586e+02 6.75884e+00 1.90705e-04 DD step 8816499 load imb.: force 22.3% Step Time Lambda 8816500 176330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27933e+03 1.23460e+04 4.14493e+01 6.54194e+01 -9.12548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53168e+04 -1.53950e+04 -1.26234e+05 3.09698e+04 -9.52646e+04 Temperature Pressure (bar) Constr. rmsd 2.96241e+02 4.62473e+01 1.81461e-04 DD step 8816999 load imb.: force 23.3% Step Time Lambda 8817000 176340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10801e+03 1.23294e+04 2.17550e+01 6.08110e+01 -9.11393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44893e+04 -1.53207e+04 -1.25429e+05 3.10215e+04 -9.44079e+04 Temperature Pressure (bar) Constr. rmsd 2.96735e+02 -4.77984e+01 2.04869e-04 DD step 8817499 load imb.: force 18.5% Step Time Lambda 8817500 176350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92396e+03 1.24526e+04 2.09343e+01 5.04856e+01 -9.17102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52234e+04 -1.53982e+04 -1.26884e+05 3.18329e+04 -9.50508e+04 Temperature Pressure (bar) Constr. rmsd 3.04498e+02 9.66179e-01 1.99014e-04 DD step 8817999 load imb.: force 17.7% Step Time Lambda 8818000 176360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99539e+03 1.22417e+04 3.10919e+01 5.16018e+01 -9.12936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41521e+04 -1.53007e+04 -1.25427e+05 3.13535e+04 -9.40732e+04 Temperature Pressure (bar) Constr. rmsd 2.99911e+02 -8.09630e+01 1.93224e-04 DD step 8818499 load imb.: force 18.6% Step Time Lambda 8818500 176370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12440e+03 1.21310e+04 3.49103e+01 7.39315e+01 -9.12308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46359e+04 -1.52875e+04 -1.25790e+05 3.07771e+04 -9.50128e+04 Temperature Pressure (bar) Constr. rmsd 2.94398e+02 3.86810e+01 1.99800e-04 DD step 8818999 load imb.: force 20.5% Step Time Lambda 8819000 176380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19407e+03 1.24729e+04 2.22969e+01 6.96414e+01 -9.12991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51596e+04 -1.54341e+04 -1.26134e+05 3.14110e+04 -9.47228e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 5.93723e+01 1.92039e-04 DD step 8819499 load imb.: force 19.1% Step Time Lambda 8819500 176390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89446e+03 1.23553e+04 2.63369e+01 6.84371e+01 -9.08950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46087e+04 -1.51974e+04 -1.25357e+05 3.10177e+04 -9.43388e+04 Temperature Pressure (bar) Constr. rmsd 2.96699e+02 -5.07689e+01 1.96880e-04 DD step 8819999 load imb.: force 18.8% Step Time Lambda 8820000 176400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03810e+03 1.21632e+04 5.12037e+01 4.82192e+01 -9.12867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47755e+04 -1.52094e+04 -1.25971e+05 3.09945e+04 -9.49762e+04 Temperature Pressure (bar) Constr. rmsd 2.96478e+02 -1.69478e+01 2.02435e-04 DD step 8820499 load imb.: force 23.0% Step Time Lambda 8820500 176410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04499e+03 1.22157e+04 2.26182e+01 6.40130e+01 -9.10484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46833e+04 -1.51726e+04 -1.25557e+05 3.11162e+04 -9.44406e+04 Temperature Pressure (bar) Constr. rmsd 2.97642e+02 -1.97043e+01 2.01367e-04 DD step 8820999 load imb.: force 20.2% Step Time Lambda 8821000 176420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07956e+03 1.21643e+04 2.69893e+01 5.78068e+01 -9.11417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47816e+04 -1.52252e+04 -1.25820e+05 3.14997e+04 -9.43202e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 -8.68174e+01 1.80648e-04 DD step 8821499 load imb.: force 18.5% Step Time Lambda 8821500 176430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11864e+03 1.23887e+04 4.24676e+01 5.60202e+01 -9.11638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50880e+04 -1.53384e+04 -1.25984e+05 3.09930e+04 -9.49913e+04 Temperature Pressure (bar) Constr. rmsd 2.96463e+02 -2.35955e+01 1.95325e-04 DD step 8821999 load imb.: force 19.5% Step Time Lambda 8822000 176440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07038e+03 1.22212e+04 3.39988e+01 5.49808e+01 -9.11214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51106e+04 -1.53315e+04 -1.26183e+05 3.14496e+04 -9.47333e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 6.27496e+00 1.97029e-04 DD step 8822499 load imb.: force 18.0% Step Time Lambda 8822500 176450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04060e+03 1.22117e+04 4.04863e+01 6.17586e+01 -9.17406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44214e+04 -1.52621e+04 -1.26070e+05 3.13741e+04 -9.46955e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 -3.01591e+01 1.96701e-04 DD step 8822999 load imb.: force 18.9% Step Time Lambda 8823000 176460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13188e+03 1.23576e+04 1.92265e+01 6.86930e+01 -9.12900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48897e+04 -1.53863e+04 -1.25989e+05 3.15047e+04 -9.44838e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 3.62654e+01 1.93475e-04 DD step 8823499 load imb.: force 20.4% Step Time Lambda 8823500 176470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10103e+03 1.22357e+04 3.95318e+01 4.92299e+01 -9.13942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51364e+04 -1.52620e+04 -1.26367e+05 3.11967e+04 -9.51705e+04 Temperature Pressure (bar) Constr. rmsd 2.98411e+02 3.14845e+01 1.94647e-04 DD step 8823999 load imb.: force 18.0% Step Time Lambda 8824000 176480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18425e+03 1.19918e+04 2.71766e+01 4.79493e+01 -9.12842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45114e+04 -1.52239e+04 -1.25768e+05 3.13704e+04 -9.43979e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 -4.07915e+00 2.04239e-04 DD step 8824499 load imb.: force 21.0% Step Time Lambda 8824500 176490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97757e+03 1.20633e+04 3.75930e+01 6.64601e+01 -9.06372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46938e+04 -1.53430e+04 -1.25529e+05 3.07951e+04 -9.47340e+04 Temperature Pressure (bar) Constr. rmsd 2.94570e+02 -3.99815e+01 1.90968e-04 DD step 8824999 load imb.: force 18.9% Step Time Lambda 8825000 176500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09138e+03 1.23465e+04 3.59710e+01 6.90523e+01 -9.11603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53754e+04 -1.54162e+04 -1.26409e+05 3.10537e+04 -9.53554e+04 Temperature Pressure (bar) Constr. rmsd 2.97043e+02 -3.14334e+01 1.88041e-04 DD step 8825499 load imb.: force 17.5% Step Time Lambda 8825500 176510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41872e+03 1.22234e+04 3.24818e+01 5.61891e+01 -9.18510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41484e+04 -1.53191e+04 -1.25588e+05 3.15242e+04 -9.40636e+04 Temperature Pressure (bar) Constr. rmsd 3.01544e+02 -2.12180e+01 2.07706e-04 DD step 8825999 load imb.: force 19.2% Step Time Lambda 8826000 176520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02481e+03 1.21226e+04 2.20434e+01 5.40611e+01 -9.10519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42778e+04 -1.52500e+04 -1.25356e+05 3.13299e+04 -9.40263e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 4.46001e+01 1.94919e-04 DD step 8826499 load imb.: force 18.7% Step Time Lambda 8826500 176530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11882e+03 1.20785e+04 1.90379e+01 6.16249e+01 -9.09928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42065e+04 -1.51277e+04 -1.25049e+05 3.13076e+04 -9.37416e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 3.23535e+00 1.95052e-04 DD step 8826999 load imb.: force 18.1% Step Time Lambda 8827000 176540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96829e+03 1.22688e+04 4.28538e+01 7.57218e+01 -9.12246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48513e+04 -1.52306e+04 -1.25951e+05 3.12739e+04 -9.46769e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 -1.05512e+02 1.91618e-04 DD step 8827499 load imb.: force 19.4% Step Time Lambda 8827500 176550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24735e+03 1.25004e+04 1.64480e+01 6.46757e+01 -9.14267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50906e+04 -1.55096e+04 -1.26198e+05 3.15838e+04 -9.46142e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 -6.38442e+01 1.91618e-04 DD step 8827999 load imb.: force 19.6% Step Time Lambda 8828000 176560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09160e+03 1.22003e+04 2.95462e+01 4.14103e+01 -9.13395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52907e+04 -1.53212e+04 -1.26588e+05 3.14686e+04 -9.51199e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 -1.61418e+01 2.00669e-04 DD step 8828499 load imb.: force 24.1% Step Time Lambda 8828500 176570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39224e+03 1.24921e+04 2.08736e+01 5.39015e+01 -9.09863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55272e+04 -1.54766e+04 -1.26031e+05 3.13999e+04 -9.46310e+04 Temperature Pressure (bar) Constr. rmsd 3.00356e+02 -6.73650e+00 1.98517e-04 DD step 8828999 load imb.: force 19.2% Step Time Lambda 8829000 176580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06800e+03 1.21736e+04 1.61908e+01 7.16407e+01 -9.10708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48161e+04 -1.50670e+04 -1.25625e+05 3.13366e+04 -9.42879e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 -5.17830e+01 1.99014e-04 DD step 8829499 load imb.: force 21.3% Step Time Lambda 8829500 176590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06635e+03 1.21038e+04 2.21361e+01 7.68155e+01 -9.09366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42068e+04 -1.52845e+04 -1.25159e+05 3.12601e+04 -9.38988e+04 Temperature Pressure (bar) Constr. rmsd 2.99018e+02 -2.92471e+01 1.92205e-04 DD step 8829999 load imb.: force 19.4% Step Time Lambda 8830000 176600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21486e+03 1.20112e+04 3.12747e+01 7.97024e+01 -9.05813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46298e+04 -1.51523e+04 -1.25026e+05 3.14986e+04 -9.35278e+04 Temperature Pressure (bar) Constr. rmsd 3.01300e+02 -3.54377e+01 1.92175e-04 DD step 8830499 load imb.: force 19.9% Step Time Lambda 8830500 176610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12103e+03 1.21169e+04 2.48230e+01 4.06033e+01 -9.12453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47149e+04 -1.53186e+04 -1.25975e+05 3.16097e+04 -9.43657e+04 Temperature Pressure (bar) Constr. rmsd 3.02362e+02 -3.91198e+01 1.97374e-04 DD step 8830999 load imb.: force 22.2% Step Time Lambda 8831000 176620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90791e+03 1.23119e+04 3.41392e+01 6.00453e+01 -9.12855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49841e+04 -1.53442e+04 -1.26300e+05 3.17491e+04 -9.45508e+04 Temperature Pressure (bar) Constr. rmsd 3.03695e+02 -3.83088e+01 1.98598e-04 DD step 8831499 load imb.: force 20.1% Step Time Lambda 8831500 176630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16972e+03 1.22680e+04 1.76077e+01 7.17160e+01 -9.11869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48288e+04 -1.53891e+04 -1.25878e+05 3.16467e+04 -9.42310e+04 Temperature Pressure (bar) Constr. rmsd 3.02716e+02 -2.70501e+01 1.90657e-04 DD step 8831999 load imb.: force 16.8% Step Time Lambda 8832000 176640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15095e+03 1.21049e+04 1.97441e+01 7.42238e+01 -9.08768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42978e+04 -1.51968e+04 -1.25022e+05 3.20492e+04 -9.29725e+04 Temperature Pressure (bar) Constr. rmsd 3.06566e+02 5.16985e+01 1.95228e-04 DD step 8832499 load imb.: force 18.5% Step Time Lambda 8832500 176650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15246e+03 1.19654e+04 2.64540e+01 7.07188e+01 -9.19002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38830e+04 -1.51644e+04 -1.25732e+05 3.12614e+04 -9.44711e+04 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 -6.47310e+01 1.84908e-04 DD step 8832999 load imb.: force 19.2% Step Time Lambda 8833000 176660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08926e+03 1.21129e+04 3.58306e+01 6.59824e+01 -9.16506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43885e+04 -1.52342e+04 -1.25969e+05 3.13112e+04 -9.46582e+04 Temperature Pressure (bar) Constr. rmsd 2.99507e+02 -4.99291e+00 1.98176e-04 DD step 8833499 load imb.: force 17.4% Step Time Lambda 8833500 176670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24127e+03 1.24178e+04 2.12490e+01 5.20179e+01 -9.13944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49234e+04 -1.53518e+04 -1.25937e+05 3.14566e+04 -9.44806e+04 Temperature Pressure (bar) Constr. rmsd 3.00898e+02 -3.58225e+01 1.97290e-04 DD step 8833999 load imb.: force 19.8% Step Time Lambda 8834000 176680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02084e+03 1.24200e+04 3.05839e+01 4.22899e+01 -9.17101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47110e+04 -1.51601e+04 -1.26067e+05 3.10455e+04 -9.50219e+04 Temperature Pressure (bar) Constr. rmsd 2.96965e+02 6.75915e+01 1.97305e-04 DD step 8834499 load imb.: force 20.7% Step Time Lambda 8834500 176690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95589e+03 1.21891e+04 4.70484e+01 5.45426e+01 -9.13532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47740e+04 -1.50768e+04 -1.25957e+05 3.12836e+04 -9.46737e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 -8.89105e+00 1.94422e-04 DD step 8834999 load imb.: force 21.1% Step Time Lambda 8835000 176700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88052e+03 1.22041e+04 2.70661e+01 5.80925e+01 -9.08285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47236e+04 -1.53277e+04 -1.25710e+05 3.15897e+04 -9.41204e+04 Temperature Pressure (bar) Constr. rmsd 3.02171e+02 2.80910e+01 1.88406e-04 DD step 8835499 load imb.: force 20.4% Step Time Lambda 8835500 176710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07600e+03 1.23566e+04 3.63963e+01 6.37168e+01 -9.16132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47933e+04 -1.53218e+04 -1.26196e+05 3.14278e+04 -9.47678e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 -9.53778e+01 1.90818e-04 DD step 8835999 load imb.: force 22.5% Step Time Lambda 8836000 176720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10879e+03 1.22620e+04 5.44916e+01 7.68919e+01 -9.15060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42277e+04 -1.52111e+04 -1.25442e+05 3.15765e+04 -9.38660e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 -4.49029e+01 1.92308e-04 DD step 8836499 load imb.: force 17.3% Step Time Lambda 8836500 176730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31322e+03 1.20276e+04 3.18163e+01 4.79362e+01 -9.09256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45442e+04 -1.51167e+04 -1.25166e+05 3.13761e+04 -9.37899e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 3.94421e+00 2.01199e-04 DD step 8836999 load imb.: force 21.2% Step Time Lambda 8837000 176740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04893e+03 1.23033e+04 3.08160e+01 6.84608e+01 -9.08241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43700e+04 -1.51913e+04 -1.24934e+05 3.14042e+04 -9.35297e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 8.37666e+00 1.87647e-04 DD step 8837499 load imb.: force 18.2% Step Time Lambda 8837500 176750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94413e+03 1.23220e+04 2.67014e+01 5.26026e+01 -9.16893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48599e+04 -1.53077e+04 -1.26511e+05 3.13874e+04 -9.51240e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 -4.62921e+01 2.09519e-04 DD step 8837999 load imb.: force 21.6% Step Time Lambda 8838000 176760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05602e+03 1.21486e+04 3.27209e+01 4.89147e+01 -9.13925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47162e+04 -1.51395e+04 -1.25962e+05 3.11431e+04 -9.48189e+04 Temperature Pressure (bar) Constr. rmsd 2.97899e+02 3.29075e+01 1.87071e-04 DD step 8838499 load imb.: force 20.7% Step Time Lambda 8838500 176770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18591e+03 1.22458e+04 2.82362e+01 5.21469e+01 -9.14035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48229e+04 -1.53309e+04 -1.26045e+05 3.14223e+04 -9.46230e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 -2.86504e+01 2.06841e-04 DD step 8838999 load imb.: force 19.9% Step Time Lambda 8839000 176780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00502e+03 1.24717e+04 2.85397e+01 5.13475e+01 -9.10816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51343e+04 -1.53761e+04 -1.26035e+05 3.09557e+04 -9.50796e+04 Temperature Pressure (bar) Constr. rmsd 2.96106e+02 -4.09336e+01 1.93814e-04 DD step 8839499 load imb.: force 17.8% Step Time Lambda 8839500 176790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00666e+03 1.21454e+04 4.58107e+01 4.91647e+01 -9.08696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44600e+04 -1.51515e+04 -1.25234e+05 3.15481e+04 -9.36859e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 2.07592e+00 1.88439e-04 DD step 8839999 load imb.: force 18.1% Step Time Lambda 8840000 176800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20304e+03 1.20486e+04 3.12169e+01 7.28464e+01 -9.08101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46734e+04 -1.52272e+04 -1.25355e+05 3.18121e+04 -9.35429e+04 Temperature Pressure (bar) Constr. rmsd 3.04299e+02 1.10211e+02 1.97320e-04 DD step 8840499 load imb.: force 18.5% Step Time Lambda 8840500 176810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88352e+03 1.21159e+04 2.20692e+01 6.55103e+01 -9.09720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43919e+04 -1.51030e+04 -1.25380e+05 3.15339e+04 -9.38460e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 4.84092e+01 2.03394e-04 DD step 8840999 load imb.: force 19.6% Step Time Lambda 8841000 176820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10654e+03 1.21062e+04 2.57528e+01 8.42837e+01 -9.06742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42992e+04 -1.50856e+04 -1.24736e+05 3.11599e+04 -9.35763e+04 Temperature Pressure (bar) Constr. rmsd 2.98060e+02 4.97036e+01 1.88457e-04 DD step 8841499 load imb.: force 26.0% Step Time Lambda 8841500 176830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06270e+03 1.22475e+04 1.93538e+01 6.87603e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44505e+04 -1.53338e+04 -1.25582e+05 3.11768e+04 -9.44052e+04 Temperature Pressure (bar) Constr. rmsd 2.98221e+02 -3.99589e+01 2.01223e-04 DD step 8841999 load imb.: force 20.4% Step Time Lambda 8842000 176840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98070e+03 1.21368e+04 4.45656e+01 4.85641e+01 -9.08233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44786e+04 -1.50594e+04 -1.25151e+05 3.14978e+04 -9.36529e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 3.53274e+00 1.94913e-04 DD step 8842499 load imb.: force 24.6% Step Time Lambda 8842500 176850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95047e+03 1.23775e+04 2.47150e+01 7.25410e+01 -9.15901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51011e+04 -1.52786e+04 -1.26545e+05 3.15253e+04 -9.50193e+04 Temperature Pressure (bar) Constr. rmsd 3.01555e+02 9.71744e+01 2.05444e-04 DD step 8842999 load imb.: force 17.8% Step Time Lambda 8843000 176860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85077e+03 1.21652e+04 3.02563e+01 7.83990e+01 -9.14351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41699e+04 -1.50278e+04 -1.25508e+05 3.14502e+04 -9.40579e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 -3.21814e+01 1.79520e-04 DD step 8843499 load imb.: force 20.3% Step Time Lambda 8843500 176870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02563e+03 1.23024e+04 2.82273e+01 8.07609e+01 -9.10019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44688e+04 -1.52158e+04 -1.25249e+05 3.12652e+04 -9.39843e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 -3.35818e+01 1.84384e-04 DD step 8843999 load imb.: force 19.4% Step Time Lambda 8844000 176880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00619e+03 1.24719e+04 2.74899e+01 6.88425e+01 -9.08892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52873e+04 -1.53065e+04 -1.25909e+05 3.14139e+04 -9.44948e+04 Temperature Pressure (bar) Constr. rmsd 3.00489e+02 -7.94642e+00 1.99535e-04 DD step 8844499 load imb.: force 20.1% Step Time Lambda 8844500 176890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21324e+03 1.21576e+04 3.52045e+01 5.88016e+01 -9.09643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47001e+04 -1.52387e+04 -1.25438e+05 3.10306e+04 -9.44076e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 2.71484e+01 1.89469e-04 DD step 8844999 load imb.: force 19.1% Step Time Lambda 8845000 176900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05659e+03 1.23845e+04 5.41346e+01 6.28668e+01 -9.09475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46862e+04 -1.53362e+04 -1.25412e+05 3.14605e+04 -9.39513e+04 Temperature Pressure (bar) Constr. rmsd 3.00935e+02 5.62951e+01 1.89785e-04 DD step 8845499 load imb.: force 22.7% Step Time Lambda 8845500 176910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06670e+03 1.25051e+04 4.12359e+01 6.33660e+01 -9.08532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52602e+04 -1.53904e+04 -1.25827e+05 3.15566e+04 -9.42707e+04 Temperature Pressure (bar) Constr. rmsd 3.01855e+02 2.67713e+01 1.93750e-04 DD step 8845999 load imb.: force 21.1% Step Time Lambda 8846000 176920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04440e+03 1.20921e+04 3.25951e+01 5.18491e+01 -9.17098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41922e+04 -1.51439e+04 -1.25825e+05 3.14656e+04 -9.43595e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 6.11951e+00 1.97565e-04 DD step 8846499 load imb.: force 23.9% Step Time Lambda 8846500 176930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19499e+03 1.23433e+04 2.91095e+01 4.22339e+01 -9.13432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41023e+04 -1.52967e+04 -1.25132e+05 3.13479e+04 -9.37846e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 -5.70759e-01 2.02135e-04 DD step 8846999 load imb.: force 21.0% Step Time Lambda 8847000 176940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12657e+03 1.19089e+04 2.55386e+01 7.50608e+01 -9.08521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41359e+04 -1.50637e+04 -1.24916e+05 3.15071e+04 -9.34085e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 9.37096e+00 1.92949e-04 DD step 8847499 load imb.: force 19.9% Step Time Lambda 8847500 176950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06913e+03 1.22730e+04 1.84305e+01 3.75456e+01 -9.07988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40166e+04 -1.53659e+04 -1.24783e+05 3.17853e+04 -9.29979e+04 Temperature Pressure (bar) Constr. rmsd 3.04042e+02 -2.62886e+00 2.10370e-04 DD step 8847999 load imb.: force 22.5% Step Time Lambda 8848000 176960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02493e+03 1.21374e+04 2.67526e+01 6.01542e+01 -9.05655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41561e+04 -1.51184e+04 -1.24591e+05 3.15300e+04 -9.30609e+04 Temperature Pressure (bar) Constr. rmsd 3.01599e+02 7.25805e+01 1.98271e-04 DD step 8848499 load imb.: force 21.7% Step Time Lambda 8848500 176970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09383e+03 1.21631e+04 1.73451e+01 5.69979e+01 -9.10186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47007e+04 -1.51599e+04 -1.25548e+05 3.10573e+04 -9.44906e+04 Temperature Pressure (bar) Constr. rmsd 2.97078e+02 -1.72582e+00 2.02897e-04 DD step 8848999 load imb.: force 20.8% Step Time Lambda 8849000 176980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08900e+03 1.23652e+04 2.98309e+01 6.84722e+01 -9.11845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48532e+04 -1.52952e+04 -1.25780e+05 3.17209e+04 -9.40596e+04 Temperature Pressure (bar) Constr. rmsd 3.03425e+02 -1.11050e+02 2.03987e-04 DD step 8849499 load imb.: force 20.7% Step Time Lambda 8849500 176990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07722e+03 1.23321e+04 3.07625e+01 4.66436e+01 -9.13079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42644e+04 -1.51984e+04 -1.25284e+05 3.08296e+04 -9.44543e+04 Temperature Pressure (bar) Constr. rmsd 2.94900e+02 -7.77769e+01 2.06747e-04 DD step 8849999 load imb.: force 20.8% Step Time Lambda 8850000 177000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33967e+03 1.21644e+04 2.72300e+01 8.99286e+01 -9.15889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46905e+04 -1.53351e+04 -1.25993e+05 3.12732e+04 -9.47201e+04 Temperature Pressure (bar) Constr. rmsd 2.99143e+02 1.00703e+02 1.92444e-04 DD step 8850499 load imb.: force 18.8% Step Time Lambda 8850500 177010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18086e+03 1.20469e+04 3.23364e+01 7.40613e+01 -9.13632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45089e+04 -1.51764e+04 -1.25714e+05 3.12706e+04 -9.44437e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 -4.99954e+01 1.94871e-04 DD step 8850999 load imb.: force 19.6% Step Time Lambda 8851000 177020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00841e+03 1.23221e+04 3.33897e+01 7.05690e+01 -9.12397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40696e+04 -1.52284e+04 -1.25103e+05 3.15428e+04 -9.35604e+04 Temperature Pressure (bar) Constr. rmsd 3.01722e+02 -6.76813e+01 2.00666e-04 DD step 8851499 load imb.: force 18.1% Step Time Lambda 8851500 177030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23055e+03 1.22713e+04 3.57855e+01 6.80584e+01 -9.09723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46747e+04 -1.53205e+04 -1.25362e+05 3.07982e+04 -9.45637e+04 Temperature Pressure (bar) Constr. rmsd 2.94599e+02 -2.25704e+01 1.94811e-04 DD step 8851999 load imb.: force 22.0% Step Time Lambda 8852000 177040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07935e+03 1.21768e+04 2.40914e+01 7.84717e+01 -9.09070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45824e+04 -1.53182e+04 -1.25449e+05 3.17506e+04 -9.36984e+04 Temperature Pressure (bar) Constr. rmsd 3.03710e+02 9.04776e+01 1.97567e-04 DD step 8852499 load imb.: force 20.3% Step Time Lambda 8852500 177050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90129e+03 1.21753e+04 3.76966e+01 5.62837e+01 -9.11825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44309e+04 -1.51290e+04 -1.25572e+05 3.16977e+04 -9.38741e+04 Temperature Pressure (bar) Constr. rmsd 3.03204e+02 -1.01249e+02 1.94724e-04 DD step 8852999 load imb.: force 20.8% Step Time Lambda 8853000 177060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34429e+03 1.22106e+04 4.27286e+01 7.39413e+01 -9.11404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45814e+04 -1.53523e+04 -1.25403e+05 3.14943e+04 -9.39083e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -4.10259e+01 1.91173e-04 DD step 8853499 load imb.: force 21.3% Step Time Lambda 8853500 177070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37137e+03 1.22243e+04 3.82321e+01 5.45988e+01 -9.07884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48569e+04 -1.53087e+04 -1.25266e+05 3.12020e+04 -9.40636e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 6.57883e+00 1.96451e-04 DD step 8853999 load imb.: force 19.9% Step Time Lambda 8854000 177080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04895e+03 1.20498e+04 2.71582e+01 5.21309e+01 -9.09568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44334e+04 -1.52482e+04 -1.25460e+05 3.11410e+04 -9.43194e+04 Temperature Pressure (bar) Constr. rmsd 2.97879e+02 -3.62372e+01 1.92430e-04 DD step 8854499 load imb.: force 21.4% Step Time Lambda 8854500 177090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94236e+03 1.23558e+04 4.10108e+01 7.41970e+01 -9.09697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55271e+04 -1.52822e+04 -1.26366e+05 3.09391e+04 -9.54265e+04 Temperature Pressure (bar) Constr. rmsd 2.95948e+02 1.63939e+01 1.94080e-04 DD step 8854999 load imb.: force 17.6% Step Time Lambda 8855000 177100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00693e+03 1.22321e+04 3.32323e+01 6.17989e+01 -9.10616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47333e+04 -1.52333e+04 -1.25694e+05 3.18409e+04 -9.38532e+04 Temperature Pressure (bar) Constr. rmsd 3.04574e+02 7.06895e+01 2.13796e-04 DD step 8855499 load imb.: force 22.1% Step Time Lambda 8855500 177110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13957e+03 1.22226e+04 3.60247e+01 7.91261e+01 -9.10813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49006e+04 -1.52798e+04 -1.25784e+05 3.12656e+04 -9.45188e+04 Temperature Pressure (bar) Constr. rmsd 2.99070e+02 -3.89762e+01 1.86624e-04 DD step 8855999 load imb.: force 17.8% Step Time Lambda 8856000 177120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08972e+03 1.23957e+04 5.02087e+01 6.47894e+01 -9.11275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50897e+04 -1.52752e+04 -1.25892e+05 3.16512e+04 -9.42409e+04 Temperature Pressure (bar) Constr. rmsd 3.02759e+02 -3.18115e+01 1.90908e-04 DD step 8856499 load imb.: force 19.9% Step Time Lambda 8856500 177130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90479e+03 1.24201e+04 1.78073e+01 4.81609e+01 -9.07479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48393e+04 -1.52574e+04 -1.25454e+05 3.16585e+04 -9.37952e+04 Temperature Pressure (bar) Constr. rmsd 3.02829e+02 1.45093e+01 2.06125e-04 DD step 8856999 load imb.: force 23.6% Step Time Lambda 8857000 177140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09723e+03 1.22741e+04 2.60203e+01 8.04430e+01 -9.10138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47014e+04 -1.52863e+04 -1.25524e+05 3.17869e+04 -9.37369e+04 Temperature Pressure (bar) Constr. rmsd 3.04057e+02 3.42802e+01 2.03623e-04 DD step 8857499 load imb.: force 24.9% Step Time Lambda 8857500 177150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19408e+03 1.24185e+04 2.62478e+01 6.70801e+01 -9.14665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44120e+04 -1.53642e+04 -1.25537e+05 3.16687e+04 -9.38680e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 -7.66142e+01 2.04272e-04 DD step 8857999 load imb.: force 20.1% Step Time Lambda 8858000 177160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09154e+03 1.22517e+04 3.85868e+01 6.50286e+01 -9.12301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50321e+04 -1.52485e+04 -1.26064e+05 3.12468e+04 -9.48170e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 -2.45812e+01 2.04291e-04 DD step 8858499 load imb.: force 23.4% Step Time Lambda 8858500 177170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90187e+03 1.21968e+04 4.39813e+01 4.34558e+01 -9.09962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49181e+04 -1.50968e+04 -1.25825e+05 3.09385e+04 -9.48866e+04 Temperature Pressure (bar) Constr. rmsd 2.95942e+02 -4.90609e+00 2.09637e-04 DD step 8858999 load imb.: force 19.2% Step Time Lambda 8859000 177180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12727e+03 1.21556e+04 2.12870e+01 3.97016e+01 -9.02555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51335e+04 -1.51917e+04 -1.25237e+05 3.16517e+04 -9.35851e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 1.08654e+02 1.98641e-04 DD step 8859499 load imb.: force 20.2% Step Time Lambda 8859500 177190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12473e+03 1.25292e+04 2.43770e+01 7.17493e+01 -9.14013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48891e+04 -1.53463e+04 -1.25887e+05 3.14661e+04 -9.44205e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 -2.18824e+01 1.92366e-04 DD step 8859999 load imb.: force 20.6% Step Time Lambda 8860000 177200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13028e+03 1.24084e+04 2.27659e+01 4.41364e+01 -9.13867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48400e+04 -1.53043e+04 -1.25925e+05 3.11234e+04 -9.48021e+04 Temperature Pressure (bar) Constr. rmsd 2.97710e+02 2.47126e+01 1.88585e-04 DD step 8860499 load imb.: force 21.4% Step Time Lambda 8860500 177210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24810e+03 1.23151e+04 4.43916e+01 6.52623e+01 -9.18408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52774e+04 -1.53241e+04 -1.26770e+05 3.19373e+04 -9.48322e+04 Temperature Pressure (bar) Constr. rmsd 3.05496e+02 -4.44244e+01 2.05584e-04 DD step 8860999 load imb.: force 20.1% Step Time Lambda 8861000 177220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98345e+03 1.22595e+04 4.41127e+01 8.09035e+01 -9.10726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50319e+04 -1.53480e+04 -1.26085e+05 3.14371e+04 -9.46474e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 -4.76856e+01 1.89747e-04 DD step 8861499 load imb.: force 23.5% Step Time Lambda 8861500 177230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08930e+03 1.23493e+04 2.11802e+01 4.79130e+01 -9.14549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46277e+04 -1.52490e+04 -1.25824e+05 3.10792e+04 -9.47448e+04 Temperature Pressure (bar) Constr. rmsd 2.97288e+02 1.55931e+01 1.99055e-04 DD step 8861999 load imb.: force 18.1% Step Time Lambda 8862000 177240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24574e+03 1.20828e+04 3.11618e+01 5.48276e+01 -9.14796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39071e+04 -1.52299e+04 -1.25202e+05 3.12836e+04 -9.39185e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 -2.46391e+00 1.94948e-04 DD step 8862499 load imb.: force 18.2% Step Time Lambda 8862500 177250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08390e+03 1.23889e+04 3.87085e+01 6.32756e+01 -9.15916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41873e+04 -1.52739e+04 -1.25478e+05 3.14399e+04 -9.40381e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 -3.33533e+00 1.93071e-04 DD step 8862999 load imb.: force 21.5% Step Time Lambda 8863000 177260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07524e+03 1.23211e+04 2.66284e+01 4.86054e+01 -9.08527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51238e+04 -1.52801e+04 -1.25785e+05 3.14133e+04 -9.43717e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 -1.48547e+00 1.93592e-04 DD step 8863499 load imb.: force 21.7% Step Time Lambda 8863500 177270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04503e+03 1.22390e+04 3.36444e+01 4.99597e+01 -9.16903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49090e+04 -1.52895e+04 -1.26521e+05 3.10736e+04 -9.54475e+04 Temperature Pressure (bar) Constr. rmsd 2.97234e+02 -2.95129e+01 1.83708e-04 DD step 8863999 load imb.: force 21.2% Step Time Lambda 8864000 177280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03405e+03 1.24398e+04 2.80683e+01 6.41688e+01 -9.08243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50769e+04 -1.53435e+04 -1.25679e+05 3.16044e+04 -9.40742e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 -6.32911e+01 1.98042e-04 DD step 8864499 load imb.: force 17.7% Step Time Lambda 8864500 177290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13785e+03 1.22190e+04 1.67762e+01 6.42581e+01 -9.03510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41241e+04 -1.52185e+04 -1.24256e+05 3.15023e+04 -9.27534e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 -4.20804e+00 1.94899e-04 DD step 8864999 load imb.: force 22.9% Step Time Lambda 8865000 177300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20029e+03 1.21322e+04 3.43364e+01 8.91025e+01 -9.12464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42388e+04 -1.51822e+04 -1.25211e+05 3.16245e+04 -9.35870e+04 Temperature Pressure (bar) Constr. rmsd 3.02504e+02 2.34409e+01 2.02637e-04 DD step 8865499 load imb.: force 16.9% Step Time Lambda 8865500 177310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09034e+03 1.24000e+04 4.74021e+01 5.97768e+01 -9.13539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47022e+04 -1.52795e+04 -1.25738e+05 3.10287e+04 -9.47095e+04 Temperature Pressure (bar) Constr. rmsd 2.96805e+02 -1.73178e+02 1.96885e-04 DD step 8865999 load imb.: force 18.2% Step Time Lambda 8866000 177320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97532e+03 1.24204e+04 2.12891e+01 5.57185e+01 -9.13600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47923e+04 -1.53041e+04 -1.25984e+05 3.10720e+04 -9.49116e+04 Temperature Pressure (bar) Constr. rmsd 2.97219e+02 -3.55253e+01 1.92205e-04 DD step 8866499 load imb.: force 23.1% Step Time Lambda 8866500 177330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89816e+03 1.21354e+04 2.51923e+01 5.82243e+01 -9.06785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42461e+04 -1.51729e+04 -1.24980e+05 3.10729e+04 -9.39075e+04 Temperature Pressure (bar) Constr. rmsd 2.97228e+02 -4.35013e+01 1.78410e-04 DD step 8866999 load imb.: force 21.4% Step Time Lambda 8867000 177340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09233e+03 1.21403e+04 2.39639e+01 5.95106e+01 -9.12698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48167e+04 -1.50399e+04 -1.25810e+05 3.12998e+04 -9.45105e+04 Temperature Pressure (bar) Constr. rmsd 2.99397e+02 -1.60277e+01 2.01838e-04 DD step 8867499 load imb.: force 20.3% Step Time Lambda 8867500 177350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02954e+03 1.23493e+04 3.53778e+01 5.49249e+01 -9.17383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50276e+04 -1.54012e+04 -1.26698e+05 3.07998e+04 -9.58982e+04 Temperature Pressure (bar) Constr. rmsd 2.94616e+02 -8.46415e+01 2.03186e-04 DD step 8867999 load imb.: force 20.5% Step Time Lambda 8868000 177360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95987e+03 1.23957e+04 3.09253e+01 5.18737e+01 -9.13794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51988e+04 -1.54322e+04 -1.26572e+05 3.11312e+04 -9.54410e+04 Temperature Pressure (bar) Constr. rmsd 2.97785e+02 -3.37421e+01 1.97715e-04 DD step 8868499 load imb.: force 20.0% Step Time Lambda 8868500 177370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16001e+03 1.21104e+04 2.70339e+01 4.86061e+01 -9.07206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50095e+04 -1.52691e+04 -1.25653e+05 3.10575e+04 -9.45955e+04 Temperature Pressure (bar) Constr. rmsd 2.97081e+02 6.28650e+01 1.98692e-04 DD step 8868999 load imb.: force 21.4% Step Time Lambda 8869000 177380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06202e+03 1.24293e+04 2.44415e+01 5.71464e+01 -9.17984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48836e+04 -1.53024e+04 -1.26412e+05 3.16424e+04 -9.47691e+04 Temperature Pressure (bar) Constr. rmsd 3.02675e+02 -1.11905e+02 2.00562e-04 DD step 8869499 load imb.: force 21.5% Step Time Lambda 8869500 177390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07888e+03 1.23960e+04 2.21496e+01 5.23815e+01 -9.07592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45509e+04 -1.54269e+04 -1.25188e+05 3.16800e+04 -9.35076e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 -5.02694e+01 1.95432e-04 DD step 8869999 load imb.: force 21.9% Step Time Lambda 8870000 177400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91761e+03 1.22440e+04 1.92933e+01 4.86649e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41611e+04 -1.52207e+04 -1.25231e+05 3.15497e+04 -9.36810e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 1.63368e+01 2.02113e-04 DD step 8870499 load imb.: force 21.2% Step Time Lambda 8870500 177410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22964e+03 1.23630e+04 3.22750e+01 7.52584e+01 -9.08742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54052e+04 -1.53673e+04 -1.25946e+05 3.11334e+04 -9.48131e+04 Temperature Pressure (bar) Constr. rmsd 2.97806e+02 8.63610e+01 1.89642e-04 DD step 8870999 load imb.: force 17.3% Step Time Lambda 8871000 177420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04241e+03 1.25816e+04 3.80207e+01 9.01401e+01 -9.10875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54261e+04 -1.55236e+04 -1.26285e+05 3.13344e+04 -9.49506e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 -1.13044e+02 2.03126e-04 DD step 8871499 load imb.: force 19.8% Step Time Lambda 8871500 177430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04263e+03 1.22600e+04 3.88045e+01 7.19792e+01 -9.06655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44123e+04 -1.52344e+04 -1.24899e+05 3.14442e+04 -9.34547e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 -2.69577e-01 2.01156e-04 DD step 8871999 load imb.: force 18.6% Step Time Lambda 8872000 177440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01598e+03 1.25196e+04 2.38156e+01 6.04234e+01 -9.15576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52509e+04 -1.54390e+04 -1.26628e+05 3.09627e+04 -9.56648e+04 Temperature Pressure (bar) Constr. rmsd 2.96174e+02 -5.43737e+01 1.90104e-04 DD step 8872499 load imb.: force 18.9% Step Time Lambda 8872500 177450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15186e+03 1.22321e+04 3.47365e+01 7.53533e+01 -9.11177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48297e+04 -1.54284e+04 -1.25882e+05 3.11387e+04 -9.47429e+04 Temperature Pressure (bar) Constr. rmsd 2.97857e+02 -6.55071e-01 2.01024e-04 DD step 8872999 load imb.: force 19.1% Step Time Lambda 8873000 177460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98260e+03 1.22004e+04 1.90106e+01 7.03099e+01 -9.11815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48388e+04 -1.52810e+04 -1.26029e+05 3.15360e+04 -9.44929e+04 Temperature Pressure (bar) Constr. rmsd 3.01657e+02 7.17624e+01 2.05871e-04 DD step 8873499 load imb.: force 18.2% Step Time Lambda 8873500 177470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27834e+03 1.19412e+04 3.91963e+01 6.51298e+01 -9.13481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44978e+04 -1.50855e+04 -1.25608e+05 3.16818e+04 -9.39257e+04 Temperature Pressure (bar) Constr. rmsd 3.03052e+02 7.40102e+01 1.86306e-04 DD step 8873999 load imb.: force 17.9% Step Time Lambda 8874000 177480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16066e+03 1.22228e+04 4.87784e+01 8.12330e+01 -9.08569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46963e+04 -1.52549e+04 -1.25295e+05 3.16372e+04 -9.36574e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 8.92936e+01 1.87189e-04 DD step 8874499 load imb.: force 17.6% Step Time Lambda 8874500 177490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09227e+03 1.22725e+04 3.06094e+01 5.18972e+01 -9.11282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50917e+04 -1.53429e+04 -1.26116e+05 3.06666e+04 -9.54490e+04 Temperature Pressure (bar) Constr. rmsd 2.93341e+02 1.23155e+01 1.98112e-04 DD step 8874999 load imb.: force 25.4% Step Time Lambda 8875000 177500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15882e+03 1.23065e+04 3.57689e+01 5.01787e+01 -9.14438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47199e+04 -1.53464e+04 -1.25959e+05 3.05547e+04 -9.54042e+04 Temperature Pressure (bar) Constr. rmsd 2.92270e+02 -1.79628e+00 1.88905e-04 DD step 8875499 load imb.: force 22.3% Step Time Lambda 8875500 177510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14356e+03 1.22899e+04 4.09155e+01 7.05291e+01 -9.12208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49480e+04 -1.52243e+04 -1.25848e+05 3.11536e+04 -9.46946e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 -6.46255e+00 1.91308e-04 DD step 8875999 load imb.: force 18.4% Step Time Lambda 8876000 177520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98069e+03 1.22424e+04 4.12803e+01 5.11313e+01 -9.12131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49305e+04 -1.52331e+04 -1.26061e+05 3.10257e+04 -9.50356e+04 Temperature Pressure (bar) Constr. rmsd 2.96775e+02 -5.46191e+01 1.84254e-04 DD step 8876499 load imb.: force 20.0% Step Time Lambda 8876500 177530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02340e+03 1.21946e+04 3.23651e+01 5.59431e+01 -9.15302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48707e+04 -1.51643e+04 -1.26259e+05 3.14821e+04 -9.47769e+04 Temperature Pressure (bar) Constr. rmsd 3.01141e+02 -3.57097e+01 1.95554e-04 DD step 8876999 load imb.: force 19.4% Step Time Lambda 8877000 177540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19648e+03 1.21027e+04 2.85488e+01 4.78597e+01 -9.10772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47812e+04 -1.52032e+04 -1.25686e+05 3.13797e+04 -9.43063e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 6.45608e+01 2.03809e-04 DD step 8877499 load imb.: force 23.0% Step Time Lambda 8877500 177550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96007e+03 1.22120e+04 1.87771e+01 5.51653e+01 -9.13336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45580e+04 -1.53450e+04 -1.25991e+05 3.11876e+04 -9.48030e+04 Temperature Pressure (bar) Constr. rmsd 2.98324e+02 -4.35790e+01 1.96070e-04 DD step 8877999 load imb.: force 21.3% Step Time Lambda 8878000 177560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07241e+03 1.24927e+04 2.60170e+01 5.89556e+01 -9.10708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54676e+04 -1.54117e+04 -1.26300e+05 3.12544e+04 -9.50455e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 -5.58884e+01 1.87657e-04 DD step 8878499 load imb.: force 20.1% Step Time Lambda 8878500 177570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09199e+03 1.22583e+04 4.24908e+01 5.65041e+01 -9.08119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47057e+04 -1.54159e+04 -1.25484e+05 3.11844e+04 -9.42998e+04 Temperature Pressure (bar) Constr. rmsd 2.98294e+02 1.45837e+01 2.00593e-04 DD step 8878999 load imb.: force 17.7% Step Time Lambda 8879000 177580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95718e+03 1.23383e+04 2.97071e+01 6.63381e+01 -9.09674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53360e+04 -1.52766e+04 -1.26188e+05 3.10534e+04 -9.51350e+04 Temperature Pressure (bar) Constr. rmsd 2.97041e+02 6.63130e+01 1.86950e-04 DD step 8879499 load imb.: force 17.0% Step Time Lambda 8879500 177590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08627e+03 1.22386e+04 2.40083e+01 4.78675e+01 -9.07521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47758e+04 -1.51875e+04 -1.25319e+05 3.14063e+04 -9.39123e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 -8.77762e+00 1.99658e-04 DD step 8879999 load imb.: force 20.6% Step Time Lambda 8880000 177600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94456e+03 1.25204e+04 2.33790e+01 5.51802e+01 -9.09918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51108e+04 -1.52645e+04 -1.25824e+05 3.13161e+04 -9.45075e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 7.95082e+00 2.04324e-04 DD step 8880499 load imb.: force 18.9% Step Time Lambda 8880500 177610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13767e+03 1.22347e+04 3.57985e+01 6.80916e+01 -9.08933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54238e+04 -1.52033e+04 -1.26044e+05 3.17576e+04 -9.42865e+04 Temperature Pressure (bar) Constr. rmsd 3.03777e+02 3.28021e+01 2.01313e-04 DD step 8880999 load imb.: force 24.4% Step Time Lambda 8881000 177620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13408e+03 1.21888e+04 4.45726e+01 6.26467e+01 -9.11566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51873e+04 -1.51798e+04 -1.26094e+05 3.12380e+04 -9.48555e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 4.01310e+01 1.88790e-04 DD step 8881499 load imb.: force 21.7% Step Time Lambda 8881500 177630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09868e+03 1.21374e+04 3.64866e+01 6.79937e+01 -9.16150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42702e+04 -1.51554e+04 -1.25700e+05 3.11952e+04 -9.45049e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 3.36262e+01 2.02051e-04 DD step 8881999 load imb.: force 21.0% Step Time Lambda 8882000 177640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98323e+03 1.21515e+04 3.06494e+01 6.87292e+01 -9.15818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41885e+04 -1.50764e+04 -1.25613e+05 3.07738e+04 -9.48388e+04 Temperature Pressure (bar) Constr. rmsd 2.94366e+02 -2.56789e+01 1.88918e-04 DD step 8882499 load imb.: force 22.5% Step Time Lambda 8882500 177650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14398e+03 1.23049e+04 2.78391e+01 4.83918e+01 -9.09916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47420e+04 -1.51531e+04 -1.25362e+05 3.13008e+04 -9.40608e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 -6.14246e+00 1.88416e-04 DD step 8882999 load imb.: force 23.7% Step Time Lambda 8883000 177660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26103e+03 1.24729e+04 1.96267e+01 4.73658e+01 -9.15764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51718e+04 -1.53288e+04 -1.26276e+05 3.14365e+04 -9.48395e+04 Temperature Pressure (bar) Constr. rmsd 3.00705e+02 2.73700e+01 1.86876e-04 DD step 8883499 load imb.: force 21.7% Step Time Lambda 8883500 177670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15586e+03 1.20784e+04 3.17956e+01 6.53768e+01 -9.12441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44765e+04 -1.51804e+04 -1.25570e+05 3.15766e+04 -9.39929e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 -9.74716e+00 1.89512e-04 DD step 8883999 load imb.: force 19.3% Step Time Lambda 8884000 177680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01634e+03 1.23125e+04 2.82205e+01 5.84750e+01 -9.12032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45599e+04 -1.51881e+04 -1.25536e+05 3.14005e+04 -9.41351e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -9.96899e+01 1.89167e-04 DD step 8884499 load imb.: force 18.4% Step Time Lambda 8884500 177690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29830e+03 1.22561e+04 3.18461e+01 7.94994e+01 -9.10239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47295e+04 -1.52749e+04 -1.25362e+05 3.18097e+04 -9.35528e+04 Temperature Pressure (bar) Constr. rmsd 3.04275e+02 1.17337e+00 2.06678e-04 DD step 8884999 load imb.: force 21.3% Step Time Lambda 8885000 177700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94447e+03 1.23687e+04 2.25316e+01 6.82266e+01 -9.14376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51352e+04 -1.52198e+04 -1.26389e+05 3.20223e+04 -9.43664e+04 Temperature Pressure (bar) Constr. rmsd 3.06309e+02 5.86447e+01 2.08130e-04 DD step 8885499 load imb.: force 21.4% Step Time Lambda 8885500 177710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04194e+03 1.21806e+04 2.78113e+01 7.29867e+01 -9.06750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41429e+04 -1.51712e+04 -1.24666e+05 3.13628e+04 -9.33030e+04 Temperature Pressure (bar) Constr. rmsd 3.00001e+02 -4.46283e+01 1.97836e-04 DD step 8885999 load imb.: force 17.6% Step Time Lambda 8886000 177720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77751e+03 1.24309e+04 2.89998e+01 5.69878e+01 -9.05072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49898e+04 -1.52947e+04 -1.25497e+05 3.11514e+04 -9.43460e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 -4.08737e+01 2.01399e-04 DD step 8886499 load imb.: force 20.2% Step Time Lambda 8886500 177730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17846e+03 1.21117e+04 2.89720e+01 7.10299e+01 -9.09672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47654e+04 -1.52126e+04 -1.25555e+05 3.09508e+04 -9.46043e+04 Temperature Pressure (bar) Constr. rmsd 2.96059e+02 7.64876e+01 1.92932e-04 DD step 8886999 load imb.: force 18.6% Step Time Lambda 8887000 177740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04047e+03 1.22648e+04 4.77427e+01 7.00628e+01 -9.04678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49524e+04 -1.51956e+04 -1.25193e+05 3.15903e+04 -9.36025e+04 Temperature Pressure (bar) Constr. rmsd 3.02177e+02 -1.87958e+01 1.85666e-04 DD step 8887499 load imb.: force 22.2% Step Time Lambda 8887500 177750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21301e+03 1.21846e+04 2.57006e+01 8.26221e+01 -9.12209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45851e+04 -1.51149e+04 -1.25415e+05 3.12933e+04 -9.41215e+04 Temperature Pressure (bar) Constr. rmsd 2.99336e+02 7.31421e+01 1.97857e-04 DD step 8887999 load imb.: force 17.9% Step Time Lambda 8888000 177760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97642e+03 1.23490e+04 1.79817e+01 7.21858e+01 -9.11698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48256e+04 -1.52527e+04 -1.25832e+05 3.14729e+04 -9.43596e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 -3.60430e+01 1.99539e-04 DD step 8888499 load imb.: force 20.7% Step Time Lambda 8888500 177770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10720e+03 1.22496e+04 2.27764e+01 7.03253e+01 -9.07071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49782e+04 -1.53451e+04 -1.25581e+05 3.14522e+04 -9.41284e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 3.72131e+01 1.97185e-04 DD step 8888999 load imb.: force 22.2% Step Time Lambda 8889000 177780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06598e+03 1.23500e+04 2.85368e+01 6.54179e+01 -9.15394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48006e+04 -1.52252e+04 -1.26055e+05 3.12951e+04 -9.47601e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 -1.55500e+01 2.10276e-04 DD step 8889499 load imb.: force 24.0% Step Time Lambda 8889500 177790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90812e+03 1.23181e+04 1.89938e+01 6.61560e+01 -9.08055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49262e+04 -1.51821e+04 -1.25602e+05 3.12813e+04 -9.43211e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 -2.69151e+01 1.95172e-04 DD step 8889999 load imb.: force 19.6% Step Time Lambda 8890000 177800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19132e+03 1.24440e+04 1.66111e+01 7.49255e+01 -9.12429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56525e+04 -1.54077e+04 -1.26576e+05 3.16310e+04 -9.49452e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 5.34183e+01 1.96667e-04 DD step 8890499 load imb.: force 21.0% Step Time Lambda 8890500 177810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97011e+03 1.20631e+04 2.51260e+01 8.04942e+01 -9.08371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47129e+04 -1.51586e+04 -1.25570e+05 3.15955e+04 -9.39742e+04 Temperature Pressure (bar) Constr. rmsd 3.02227e+02 -3.74187e+01 2.08784e-04 DD step 8890999 load imb.: force 20.6% Step Time Lambda 8891000 177820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78013e+03 1.22826e+04 3.77701e+01 5.94365e+01 -9.02663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50477e+04 -1.52026e+04 -1.25357e+05 3.22792e+04 -9.30775e+04 Temperature Pressure (bar) Constr. rmsd 3.08767e+02 5.05605e+01 2.12476e-04 DD step 8891499 load imb.: force 23.5% Step Time Lambda 8891500 177830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96465e+03 1.21850e+04 3.18344e+01 4.86261e+01 -9.16731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44010e+04 -1.51268e+04 -1.25971e+05 3.13103e+04 -9.46605e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 7.88871e+01 2.05348e-04 DD step 8891999 load imb.: force 19.6% Step Time Lambda 8892000 177840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91735e+03 1.22290e+04 2.39958e+01 7.66389e+01 -9.08707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44835e+04 -1.50909e+04 -1.25198e+05 3.13568e+04 -9.38412e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 2.20847e+01 2.00630e-04 DD step 8892499 load imb.: force 20.7% Step Time Lambda 8892500 177850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88155e+03 1.21872e+04 1.57359e+01 4.80337e+01 -9.08391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49737e+04 -1.51540e+04 -1.25834e+05 3.16896e+04 -9.41446e+04 Temperature Pressure (bar) Constr. rmsd 3.03126e+02 -1.11487e+01 2.08736e-04 DD step 8892999 load imb.: force 21.5% Step Time Lambda 8893000 177860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99357e+03 1.22900e+04 2.60988e+01 5.30146e+01 -9.11211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42249e+04 -1.52547e+04 -1.25238e+05 3.11734e+04 -9.40647e+04 Temperature Pressure (bar) Constr. rmsd 2.98189e+02 -1.28946e+02 1.96397e-04 DD step 8893499 load imb.: force 20.2% Step Time Lambda 8893500 177870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12292e+03 1.24292e+04 2.35745e+01 7.79938e+01 -9.09521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48173e+04 -1.53472e+04 -1.25463e+05 3.13139e+04 -9.41490e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 -1.98318e+01 1.94921e-04 DD step 8893999 load imb.: force 21.7% Step Time Lambda 8894000 177880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06269e+03 1.23875e+04 2.42666e+01 6.35986e+01 -9.10353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48002e+04 -1.53475e+04 -1.25645e+05 3.15514e+04 -9.40936e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 -6.14675e+01 1.93876e-04 DD step 8894499 load imb.: force 20.3% Step Time Lambda 8894500 177890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05988e+03 1.21405e+04 2.65299e+01 8.06276e+01 -9.12725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47946e+04 -1.51310e+04 -1.25891e+05 3.17608e+04 -9.41298e+04 Temperature Pressure (bar) Constr. rmsd 3.03808e+02 1.89328e+01 1.93177e-04 DD step 8894999 load imb.: force 22.7% Step Time Lambda 8895000 177900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11110e+03 1.26111e+04 5.89031e+01 8.57386e+01 -9.11988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51862e+04 -1.54117e+04 -1.25930e+05 3.15813e+04 -9.43485e+04 Temperature Pressure (bar) Constr. rmsd 3.02091e+02 -1.22772e+01 1.95321e-04 DD step 8895499 load imb.: force 18.1% Step Time Lambda 8895500 177910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11743e+03 1.22054e+04 2.53164e+01 4.84019e+01 -9.11746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51267e+04 -1.52933e+04 -1.26198e+05 3.14755e+04 -9.47226e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 -1.55418e+01 2.00570e-04 DD step 8895999 load imb.: force 18.7% Step Time Lambda 8896000 177920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90872e+03 1.21522e+04 1.49707e+01 6.36981e+01 -9.11541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44664e+04 -1.51033e+04 -1.25584e+05 3.16305e+04 -9.39538e+04 Temperature Pressure (bar) Constr. rmsd 3.02561e+02 -1.76896e+01 1.97790e-04 DD step 8896499 load imb.: force 23.1% Step Time Lambda 8896500 177930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22565e+03 1.21194e+04 3.40185e+01 6.52871e+01 -9.16029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53296e+04 -1.53910e+04 -1.26879e+05 3.11238e+04 -9.57553e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 -4.47613e+01 1.83045e-04 DD step 8896999 load imb.: force 18.1% Step Time Lambda 8897000 177940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95662e+03 1.23763e+04 3.07897e+01 6.62015e+01 -9.14979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50745e+04 -1.53092e+04 -1.26452e+05 3.17468e+04 -9.47050e+04 Temperature Pressure (bar) Constr. rmsd 3.03673e+02 1.01863e+02 2.07746e-04 DD step 8897499 load imb.: force 20.9% Step Time Lambda 8897500 177950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12131e+03 1.24364e+04 1.95148e+01 7.34450e+01 -9.07660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52351e+04 -1.54178e+04 -1.25768e+05 3.14950e+04 -9.42733e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 9.12429e+01 1.98075e-04 DD step 8897999 load imb.: force 20.2% Step Time Lambda 8898000 177960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09706e+03 1.22467e+04 2.09786e+01 5.89115e+01 -9.14835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42093e+04 -1.52803e+04 -1.25549e+05 3.15979e+04 -9.39515e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 -2.15538e+01 1.99848e-04 DD step 8898499 load imb.: force 19.5% Step Time Lambda 8898500 177970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09279e+03 1.24031e+04 2.59938e+01 5.06407e+01 -9.13383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46750e+04 -1.54918e+04 -1.25933e+05 3.11191e+04 -9.48135e+04 Temperature Pressure (bar) Constr. rmsd 2.97669e+02 -3.47587e+01 1.88619e-04 DD step 8898999 load imb.: force 18.3% Step Time Lambda 8899000 177980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03134e+03 1.21204e+04 2.36719e+01 4.67877e+01 -9.11829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42927e+04 -1.52072e+04 -1.25461e+05 3.12798e+04 -9.41807e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 -1.87172e+01 1.88841e-04 DD step 8899499 load imb.: force 18.2% Step Time Lambda 8899500 177990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97012e+03 1.22911e+04 2.23322e+01 8.88223e+01 -9.07709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59313e+04 -1.53595e+04 -1.26689e+05 3.13485e+04 -9.53408e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 3.34819e+01 1.98404e-04 DD step 8899999 load imb.: force 20.1% Step Time Lambda 8900000 178000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95031e+03 1.22206e+04 2.61353e+01 8.80980e+01 -9.10793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51453e+04 -1.52567e+04 -1.26196e+05 3.11244e+04 -9.50716e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 4.50553e+01 1.92076e-04 DD step 8900499 load imb.: force 19.5% Step Time Lambda 8900500 178010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96316e+03 1.22464e+04 2.06530e+01 7.71398e+01 -9.11236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46895e+04 -1.52859e+04 -1.25792e+05 3.16670e+04 -9.41247e+04 Temperature Pressure (bar) Constr. rmsd 3.02910e+02 -5.20420e+01 2.02937e-04 DD step 8900999 load imb.: force 20.0% Step Time Lambda 8901000 178020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04147e+03 1.23886e+04 3.34796e+01 5.82069e+01 -9.07745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50406e+04 -1.54251e+04 -1.25718e+05 3.17222e+04 -9.39962e+04 Temperature Pressure (bar) Constr. rmsd 3.03438e+02 2.45463e+02 1.88386e-04 DD step 8901499 load imb.: force 19.3% Step Time Lambda 8901500 178030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03861e+03 1.21782e+04 2.88490e+01 7.57185e+01 -9.10265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44643e+04 -1.53325e+04 -1.25502e+05 3.17002e+04 -9.38016e+04 Temperature Pressure (bar) Constr. rmsd 3.03228e+02 -2.14660e+01 2.04638e-04 DD step 8901999 load imb.: force 21.4% Step Time Lambda 8902000 178040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16764e+03 1.22092e+04 2.45003e+01 3.54849e+01 -9.08845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48997e+04 -1.52507e+04 -1.25598e+05 3.12287e+04 -9.43693e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 -6.96031e+00 1.91944e-04 DD step 8902499 load imb.: force 23.6% Step Time Lambda 8902500 178050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18371e+03 1.20090e+04 3.01819e+01 5.81937e+01 -9.09190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41431e+04 -1.51915e+04 -1.24973e+05 3.11011e+04 -9.38714e+04 Temperature Pressure (bar) Constr. rmsd 2.97497e+02 -8.44391e+01 1.92672e-04 DD step 8902999 load imb.: force 22.2% Step Time Lambda 8903000 178060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15811e+03 1.22518e+04 4.18326e+01 7.76185e+01 -9.07135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53868e+04 -1.53072e+04 -1.25878e+05 3.14705e+04 -9.44076e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 4.22888e+00 2.03648e-04 DD step 8903499 load imb.: force 19.0% Step Time Lambda 8903500 178070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06320e+03 1.22250e+04 4.11988e+01 7.14939e+01 -9.08067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49202e+04 -1.52916e+04 -1.25618e+05 3.14518e+04 -9.41658e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 -1.20800e+02 1.94604e-04 DD step 8903999 load imb.: force 20.9% Step Time Lambda 8904000 178080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98587e+03 1.22836e+04 4.24736e+01 6.74997e+01 -9.06426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48145e+04 -1.52918e+04 -1.25369e+05 3.12749e+04 -9.40944e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 -7.06130e+01 1.85925e-04 DD step 8904499 load imb.: force 20.8% Step Time Lambda 8904500 178090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22859e+03 1.22515e+04 4.09503e+01 8.85506e+01 -9.08904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53186e+04 -1.53638e+04 -1.25963e+05 3.16477e+04 -9.43154e+04 Temperature Pressure (bar) Constr. rmsd 3.02726e+02 -1.51199e+00 1.99862e-04 DD step 8904999 load imb.: force 18.0% Step Time Lambda 8905000 178100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00702e+03 1.20699e+04 2.26015e+01 6.11738e+01 -9.08471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47136e+04 -1.50900e+04 -1.25490e+05 3.11659e+04 -9.43241e+04 Temperature Pressure (bar) Constr. rmsd 2.98117e+02 6.50096e+01 1.86549e-04 DD step 8905499 load imb.: force 21.4% Step Time Lambda 8905500 178110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92998e+03 1.24161e+04 2.72091e+01 7.47093e+01 -9.11134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49083e+04 -1.52803e+04 -1.25854e+05 3.11054e+04 -9.47486e+04 Temperature Pressure (bar) Constr. rmsd 2.97538e+02 -2.59455e+01 1.89328e-04 DD step 8905999 load imb.: force 20.6% Step Time Lambda 8906000 178120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00939e+03 1.21625e+04 2.80378e+01 7.32409e+01 -9.10361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46345e+04 -1.52431e+04 -1.25641e+05 3.12113e+04 -9.44293e+04 Temperature Pressure (bar) Constr. rmsd 2.98551e+02 2.39617e+01 1.85314e-04 DD step 8906499 load imb.: force 19.2% Step Time Lambda 8906500 178130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93840e+03 1.22873e+04 2.62416e+01 4.77960e+01 -9.13160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41989e+04 -1.52429e+04 -1.25458e+05 3.18557e+04 -9.36024e+04 Temperature Pressure (bar) Constr. rmsd 3.04715e+02 -5.53844e+01 2.08647e-04 DD step 8906999 load imb.: force 21.9% Step Time Lambda 8907000 178140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14299e+03 1.22604e+04 2.79921e+01 4.50379e+01 -9.09294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50532e+04 -1.52890e+04 -1.25795e+05 3.16255e+04 -9.41696e+04 Temperature Pressure (bar) Constr. rmsd 3.02513e+02 -2.06258e+01 1.98528e-04 DD step 8907499 load imb.: force 22.6% Step Time Lambda 8907500 178150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11947e+03 1.25175e+04 4.00275e+01 4.10437e+01 -9.08864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52663e+04 -1.52136e+04 -1.25648e+05 3.16492e+04 -9.39990e+04 Temperature Pressure (bar) Constr. rmsd 3.02740e+02 5.02811e+01 2.05172e-04 DD step 8907999 load imb.: force 21.9% Step Time Lambda 8908000 178160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19179e+03 1.21386e+04 2.62252e+01 8.87487e+01 -9.07513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50067e+04 -1.52650e+04 -1.25578e+05 3.13289e+04 -9.42487e+04 Temperature Pressure (bar) Constr. rmsd 2.99677e+02 1.25980e+02 2.01732e-04 DD step 8908499 load imb.: force 19.8% Step Time Lambda 8908500 178170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97495e+03 1.21462e+04 2.46038e+01 6.84683e+01 -9.05434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47245e+04 -1.52034e+04 -1.25257e+05 3.13390e+04 -9.39180e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 -6.02879e+01 1.94277e-04 DD step 8908999 load imb.: force 17.6% Step Time Lambda 8909000 178180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04081e+03 1.21958e+04 2.19198e+01 6.73010e+01 -9.12086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43885e+04 -1.50744e+04 -1.25346e+05 3.14946e+04 -9.38511e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 -1.94781e+01 1.98973e-04 DD step 8909499 load imb.: force 21.8% Step Time Lambda 8909500 178190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99506e+03 1.24665e+04 2.54207e+01 7.10122e+01 -9.10659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53973e+04 -1.53324e+04 -1.26237e+05 3.15962e+04 -9.46413e+04 Temperature Pressure (bar) Constr. rmsd 3.02233e+02 1.11829e+01 1.89701e-04 DD step 8909999 load imb.: force 23.3% Step Time Lambda 8910000 178200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15690e+03 1.24082e+04 3.32682e+01 8.30106e+01 -9.16655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54960e+04 -1.53520e+04 -1.26832e+05 3.11999e+04 -9.56322e+04 Temperature Pressure (bar) Constr. rmsd 2.98442e+02 2.82183e+01 1.77149e-04 DD step 8910499 load imb.: force 21.5% Step Time Lambda 8910500 178210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05148e+03 1.21254e+04 3.47806e+01 8.80909e+01 -9.11838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49222e+04 -1.52883e+04 -1.26095e+05 3.14658e+04 -9.46288e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 -2.16603e+01 1.95230e-04 DD step 8910999 load imb.: force 18.9% Step Time Lambda 8911000 178220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07867e+03 1.22622e+04 2.38667e+01 7.30711e+01 -9.11618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47280e+04 -1.52905e+04 -1.25743e+05 3.15738e+04 -9.41688e+04 Temperature Pressure (bar) Constr. rmsd 3.02018e+02 2.35544e+01 2.07052e-04 DD step 8911499 load imb.: force 21.1% Step Time Lambda 8911500 178230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07045e+03 1.21171e+04 2.27538e+01 7.03430e+01 -9.13438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40713e+04 -1.52375e+04 -1.25372e+05 3.12213e+04 -9.41507e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 8.95988e-01 1.95254e-04 DD step 8911999 load imb.: force 22.8% Step Time Lambda 8912000 178240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06056e+03 1.20928e+04 3.04346e+01 7.48756e+01 -9.10444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46209e+04 -1.52726e+04 -1.25679e+05 3.17162e+04 -9.39631e+04 Temperature Pressure (bar) Constr. rmsd 3.03380e+02 -5.04263e+01 1.99422e-04 DD step 8912499 load imb.: force 24.2% Step Time Lambda 8912500 178250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11444e+03 1.21491e+04 2.62730e+01 6.38546e+01 -9.09305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42046e+04 -1.52049e+04 -1.24986e+05 3.12986e+04 -9.36877e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 -9.89226e+01 1.84360e-04 DD step 8912999 load imb.: force 21.7% Step Time Lambda 8913000 178260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02441e+03 1.24944e+04 1.10164e+01 5.74252e+01 -9.06549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48144e+04 -1.53507e+04 -1.25233e+05 3.12598e+04 -9.39730e+04 Temperature Pressure (bar) Constr. rmsd 2.99015e+02 7.73631e+00 1.98864e-04 DD step 8913499 load imb.: force 22.1% Step Time Lambda 8913500 178270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13244e+03 1.24559e+04 2.18300e+01 6.92223e+01 -9.07803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53380e+04 -1.54634e+04 -1.25902e+05 3.17420e+04 -9.41603e+04 Temperature Pressure (bar) Constr. rmsd 3.03628e+02 -3.43602e+01 1.96911e-04 DD step 8913999 load imb.: force 23.8% Step Time Lambda 8914000 178280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97213e+03 1.23640e+04 4.19130e+01 8.57006e+01 -9.07855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50036e+04 -1.53388e+04 -1.25664e+05 3.11828e+04 -9.44814e+04 Temperature Pressure (bar) Constr. rmsd 2.98278e+02 -6.77996e+00 1.85861e-04 DD step 8914499 load imb.: force 21.9% Step Time Lambda 8914500 178290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09505e+03 1.22868e+04 2.58381e+01 8.37259e+01 -9.10571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51880e+04 -1.54195e+04 -1.26173e+05 3.18244e+04 -9.43488e+04 Temperature Pressure (bar) Constr. rmsd 3.04416e+02 -9.70725e+00 1.91627e-04 DD step 8914999 load imb.: force 22.6% Step Time Lambda 8915000 178300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11376e+03 1.22885e+04 3.99060e+01 7.32441e+01 -9.07715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53915e+04 -1.53515e+04 -1.25999e+05 3.11550e+04 -9.48442e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 1.00968e+01 1.90118e-04 DD step 8915499 load imb.: force 22.5% Step Time Lambda 8915500 178310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20014e+03 1.20966e+04 3.68699e+01 6.63290e+01 -9.12779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47539e+04 -1.52565e+04 -1.25888e+05 3.10057e+04 -9.48827e+04 Temperature Pressure (bar) Constr. rmsd 2.96585e+02 -2.23906e+01 1.95762e-04 DD step 8915999 load imb.: force 18.0% Step Time Lambda 8916000 178320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10826e+03 1.22883e+04 2.29021e+01 4.17919e+01 -9.05725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52788e+04 -1.53482e+04 -1.25738e+05 3.06719e+04 -9.50663e+04 Temperature Pressure (bar) Constr. rmsd 2.93392e+02 9.60531e+01 2.05226e-04 DD step 8916499 load imb.: force 19.8% Step Time Lambda 8916500 178330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85343e+03 1.24457e+04 3.01846e+01 7.10452e+01 -9.09258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50265e+04 -1.52005e+04 -1.25752e+05 3.13157e+04 -9.44368e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 5.01748e+01 2.05355e-04 DD step 8916999 load imb.: force 22.2% Step Time Lambda 8917000 178340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16908e+03 1.25209e+04 3.01347e+01 4.93560e+01 -9.06132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52878e+04 -1.55234e+04 -1.25655e+05 3.13216e+04 -9.43334e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 -3.05175e+00 1.98700e-04 DD step 8917499 load imb.: force 18.1% Step Time Lambda 8917500 178350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18538e+03 1.21248e+04 2.86986e+01 5.60031e+01 -9.03928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45511e+04 -1.52057e+04 -1.24755e+05 3.14970e+04 -9.32577e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 7.13778e+01 1.98112e-04 DD step 8917999 load imb.: force 21.7% Step Time Lambda 8918000 178360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05244e+03 1.23082e+04 2.79393e+01 7.22634e+01 -9.08466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46679e+04 -1.52921e+04 -1.25346e+05 3.13579e+04 -9.39879e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 7.70698e+01 2.02943e-04 DD step 8918499 load imb.: force 21.1% Step Time Lambda 8918500 178370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98616e+03 1.22314e+04 4.01353e+01 5.81613e+01 -9.07528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48433e+04 -1.52674e+04 -1.25548e+05 3.05262e+04 -9.50214e+04 Temperature Pressure (bar) Constr. rmsd 2.91998e+02 -8.61457e+01 1.88461e-04 DD step 8918999 load imb.: force 21.2% Step Time Lambda 8919000 178380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01541e+03 1.23081e+04 2.54985e+01 5.11484e+01 -9.12889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41833e+04 -1.51994e+04 -1.25271e+05 3.12745e+04 -9.39970e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 2.03116e+01 2.03774e-04 DD step 8919499 load imb.: force 18.9% Step Time Lambda 8919500 178390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01028e+03 1.21958e+04 4.15564e+01 5.44222e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53860e+04 -1.52795e+04 -1.26480e+05 3.11640e+04 -9.53156e+04 Temperature Pressure (bar) Constr. rmsd 2.98099e+02 5.55823e+01 1.91211e-04 DD step 8919999 load imb.: force 19.8% Step Time Lambda 8920000 178400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09090e+03 1.23508e+04 2.55051e+01 6.84278e+01 -9.06861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50161e+04 -1.52687e+04 -1.25435e+05 3.13152e+04 -9.41202e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 -5.86784e+01 1.86074e-04 DD step 8920499 load imb.: force 20.0% Step Time Lambda 8920500 178410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13278e+03 1.23396e+04 4.79030e+01 1.00927e+02 -9.11154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41622e+04 -1.52462e+04 -1.24903e+05 3.11247e+04 -9.37779e+04 Temperature Pressure (bar) Constr. rmsd 2.97722e+02 -1.10531e+02 1.91545e-04 DD step 8920999 load imb.: force 19.3% Step Time Lambda 8921000 178420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93828e+03 1.22718e+04 3.74654e+01 3.99294e+01 -9.10045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47354e+04 -1.52394e+04 -1.25692e+05 3.15147e+04 -9.41771e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 2.72603e+01 1.88159e-04 DD step 8921499 load imb.: force 20.1% Step Time Lambda 8921500 178430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98718e+03 1.22978e+04 3.59058e+01 5.97444e+01 -9.12313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45534e+04 -1.53087e+04 -1.25713e+05 3.14086e+04 -9.43041e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 -7.85038e+01 1.94415e-04 DD step 8921999 load imb.: force 23.4% Step Time Lambda 8922000 178440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09284e+03 1.23840e+04 4.00558e+01 9.78123e+01 -9.11739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49636e+04 -1.53932e+04 -1.25916e+05 3.16701e+04 -9.42459e+04 Temperature Pressure (bar) Constr. rmsd 3.02940e+02 -3.53593e+01 1.91101e-04 DD step 8922499 load imb.: force 22.3% Step Time Lambda 8922500 178450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01444e+03 1.22891e+04 2.25672e+01 5.96183e+01 -9.11515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49953e+04 -1.53850e+04 -1.26146e+05 3.16382e+04 -9.45079e+04 Temperature Pressure (bar) Constr. rmsd 3.02635e+02 -5.35938e+01 1.93999e-04 DD step 8922999 load imb.: force 20.1% Step Time Lambda 8923000 178460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96207e+03 1.21571e+04 2.61569e+01 5.42461e+01 -9.11329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52556e+04 -1.53564e+04 -1.26545e+05 3.15489e+04 -9.49965e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 -6.37258e+01 1.90727e-04 DD step 8923499 load imb.: force 23.1% Step Time Lambda 8923500 178470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13984e+03 1.21118e+04 4.15622e+01 6.12789e+01 -9.10549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51508e+04 -1.53011e+04 -1.26152e+05 3.13078e+04 -9.48445e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 4.71748e+01 1.93439e-04 DD step 8923999 load imb.: force 23.5% Step Time Lambda 8924000 178480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94287e+03 1.22102e+04 4.47173e+01 6.77995e+01 -9.08121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52016e+04 -1.53283e+04 -1.26076e+05 3.14305e+04 -9.46460e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 -2.39893e+01 1.96567e-04 DD step 8924499 load imb.: force 20.6% Step Time Lambda 8924500 178490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12498e+03 1.21661e+04 2.62908e+01 7.26202e+01 -9.08917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50693e+04 -1.53230e+04 -1.25894e+05 3.10443e+04 -9.48498e+04 Temperature Pressure (bar) Constr. rmsd 2.96954e+02 6.90627e+01 1.92710e-04 DD step 8924999 load imb.: force 17.7% Step Time Lambda 8925000 178500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15429e+03 1.24828e+04 3.16899e+01 4.97149e+01 -9.08865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54662e+04 -1.54574e+04 -1.26092e+05 3.13461e+04 -9.47455e+04 Temperature Pressure (bar) Constr. rmsd 2.99840e+02 7.28830e+00 1.96223e-04 DD step 8925499 load imb.: force 20.3% Step Time Lambda 8925500 178510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09230e+03 1.23021e+04 3.31492e+01 7.05261e+01 -9.09893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45016e+04 -1.53678e+04 -1.25361e+05 3.18349e+04 -9.35257e+04 Temperature Pressure (bar) Constr. rmsd 3.04516e+02 -9.93162e+01 1.96704e-04 DD step 8925999 load imb.: force 20.9% Step Time Lambda 8926000 178520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06211e+03 1.21594e+04 6.26934e+01 4.86799e+01 -9.08950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47481e+04 -1.52767e+04 -1.25587e+05 3.10644e+04 -9.45224e+04 Temperature Pressure (bar) Constr. rmsd 2.97147e+02 -6.47041e+01 1.89812e-04 DD step 8926499 load imb.: force 20.1% Step Time Lambda 8926500 178530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06340e+03 1.23691e+04 2.28301e+01 6.29683e+01 -9.08778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49799e+04 -1.52710e+04 -1.25610e+05 3.12789e+04 -9.43316e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 2.60910e+01 1.97130e-04 DD step 8926999 load imb.: force 17.8% Step Time Lambda 8927000 178540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12348e+03 1.19422e+04 2.08545e+01 5.55652e+01 -9.08001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46620e+04 -1.50921e+04 -1.25412e+05 3.14717e+04 -9.39404e+04 Temperature Pressure (bar) Constr. rmsd 3.01042e+02 6.85819e+01 1.99234e-04 DD step 8927499 load imb.: force 19.1% Step Time Lambda 8927500 178550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90436e+03 1.20206e+04 3.72828e+01 4.22490e+01 -9.06984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46310e+04 -1.50922e+04 -1.25417e+05 3.11140e+04 -9.43031e+04 Temperature Pressure (bar) Constr. rmsd 2.97621e+02 5.69749e+01 1.90395e-04 DD step 8927999 load imb.: force 18.9% Step Time Lambda 8928000 178560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05216e+03 1.21992e+04 3.43110e+01 6.69307e+01 -9.08404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42867e+04 -1.50987e+04 -1.24873e+05 3.11675e+04 -9.37057e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 -4.51359e+01 1.93139e-04 DD step 8928499 load imb.: force 21.5% Step Time Lambda 8928500 178570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15309e+03 1.22550e+04 2.58822e+01 7.90364e+01 -9.08941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54799e+04 -1.54574e+04 -1.26318e+05 3.10581e+04 -9.52603e+04 Temperature Pressure (bar) Constr. rmsd 2.97086e+02 9.76537e+01 2.02128e-04 DD step 8928999 load imb.: force 18.0% Step Time Lambda 8929000 178580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94888e+03 1.23997e+04 4.70957e+01 4.53442e+01 -9.09211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52631e+04 -1.54259e+04 -1.26169e+05 3.11432e+04 -9.50259e+04 Temperature Pressure (bar) Constr. rmsd 2.97900e+02 -1.10937e+01 1.98214e-04 DD step 8929499 load imb.: force 21.5% Step Time Lambda 8929500 178590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16196e+03 1.21138e+04 3.24205e+01 5.84467e+01 -9.16435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47274e+04 -1.52945e+04 -1.26299e+05 3.10041e+04 -9.52947e+04 Temperature Pressure (bar) Constr. rmsd 2.96569e+02 -6.88631e+00 1.83889e-04 DD step 8929999 load imb.: force 19.4% Step Time Lambda 8930000 178600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90075e+03 1.23422e+04 4.39104e+01 7.64857e+01 -9.15789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43618e+04 -1.51489e+04 -1.25726e+05 3.16890e+04 -9.40372e+04 Temperature Pressure (bar) Constr. rmsd 3.03121e+02 -2.43392e+01 2.09597e-04 DD step 8930499 load imb.: force 20.0% Step Time Lambda 8930500 178610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12106e+03 1.23234e+04 3.23613e+01 6.34070e+01 -9.12659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45857e+04 -1.52976e+04 -1.25609e+05 3.18199e+04 -9.37890e+04 Temperature Pressure (bar) Constr. rmsd 3.04372e+02 -9.91880e+01 1.91207e-04 DD step 8930999 load imb.: force 20.8% Step Time Lambda 8931000 178620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24964e+03 1.22378e+04 3.00950e+01 5.74975e+01 -9.15255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49727e+04 -1.52539e+04 -1.26177e+05 3.14301e+04 -9.47470e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 -6.02687e+01 1.93904e-04 DD step 8931499 load imb.: force 20.3% Step Time Lambda 8931500 178630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03833e+03 1.19048e+04 3.82994e+01 5.43651e+01 -9.12757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46021e+04 -1.51819e+04 -1.26024e+05 3.12476e+04 -9.47763e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 -6.58313e+01 2.01398e-04 DD step 8931999 load imb.: force 21.3% Step Time Lambda 8932000 178640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99809e+03 1.23458e+04 2.76914e+01 3.26678e+01 -9.12304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48372e+04 -1.50696e+04 -1.25733e+05 3.15867e+04 -9.41464e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 1.88870e+01 1.95332e-04 DD step 8932499 load imb.: force 20.8% Step Time Lambda 8932500 178650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05503e+03 1.22981e+04 2.81049e+01 7.88591e+01 -9.06976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43773e+04 -1.51356e+04 -1.24750e+05 3.13039e+04 -9.34465e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 1.76315e+01 1.87566e-04 DD step 8932999 load imb.: force 22.9% Step Time Lambda 8933000 178660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96780e+03 1.21521e+04 2.36443e+01 7.54924e+01 -9.09793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43510e+04 -1.51609e+04 -1.25272e+05 3.14931e+04 -9.37791e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 -7.11684e+01 1.92817e-04 DD step 8933499 load imb.: force 20.2% Step Time Lambda 8933500 178670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99928e+03 1.25052e+04 2.86622e+01 6.38855e+01 -9.06518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56692e+04 -1.53270e+04 -1.26051e+05 3.08962e+04 -9.51548e+04 Temperature Pressure (bar) Constr. rmsd 2.95537e+02 5.80417e+01 1.87527e-04 DD step 8933999 load imb.: force 19.8% Step Time Lambda 8934000 178680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07804e+03 1.23950e+04 3.56175e+01 5.36636e+01 -9.08262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52719e+04 -1.54813e+04 -1.26017e+05 3.14111e+04 -9.46061e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 -4.03466e+01 1.96388e-04 DD step 8934499 load imb.: force 24.6% Step Time Lambda 8934500 178690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99566e+03 1.22297e+04 3.59650e+01 4.00698e+01 -9.08175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50366e+04 -1.52333e+04 -1.25786e+05 3.15380e+04 -9.42480e+04 Temperature Pressure (bar) Constr. rmsd 3.01676e+02 -5.28402e+00 1.95393e-04 DD step 8934999 load imb.: force 18.7% Step Time Lambda 8935000 178700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32730e+03 1.19999e+04 3.67268e+01 8.05739e+01 -9.15648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40768e+04 -1.52519e+04 -1.25449e+05 3.13783e+04 -9.40707e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 5.11386e+01 2.00441e-04 DD step 8935499 load imb.: force 20.2% Step Time Lambda 8935500 178710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10527e+03 1.22758e+04 3.44643e+01 6.04451e+01 -9.08837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47925e+04 -1.53760e+04 -1.25576e+05 3.14208e+04 -9.41554e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 -1.96848e+01 1.96196e-04 DD step 8935999 load imb.: force 19.9% Step Time Lambda 8936000 178720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11114e+03 1.21913e+04 2.95377e+01 5.08605e+01 -9.07631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48432e+04 -1.52892e+04 -1.25513e+05 3.13860e+04 -9.41266e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 -3.74750e+01 1.93599e-04 DD step 8936499 load imb.: force 20.4% Step Time Lambda 8936500 178730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01243e+03 1.22386e+04 3.27838e+01 7.08964e+01 -9.10598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44170e+04 -1.52543e+04 -1.25376e+05 3.14659e+04 -9.39105e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 -7.77584e+01 1.93888e-04 DD step 8936999 load imb.: force 19.0% Step Time Lambda 8937000 178740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84604e+03 1.22562e+04 3.45936e+01 6.30986e+01 -9.17052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43703e+04 -1.51733e+04 -1.26049e+05 3.16066e+04 -9.44423e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 -5.57746e+01 1.96122e-04 DD step 8937499 load imb.: force 19.1% Step Time Lambda 8937500 178750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20916e+03 1.21041e+04 4.06458e+01 7.70408e+01 -9.12054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45805e+04 -1.52786e+04 -1.25634e+05 3.13799e+04 -9.42537e+04 Temperature Pressure (bar) Constr. rmsd 3.00164e+02 -4.02527e+01 2.05709e-04 DD step 8937999 load imb.: force 20.4% Step Time Lambda 8938000 178760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93876e+03 1.23799e+04 4.08501e+01 6.05533e+01 -9.16132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48515e+04 -1.53189e+04 -1.26364e+05 3.10790e+04 -9.52846e+04 Temperature Pressure (bar) Constr. rmsd 2.97286e+02 7.39792e+01 1.94752e-04 DD step 8938499 load imb.: force 19.8% Step Time Lambda 8938500 178770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12418e+03 1.23169e+04 3.57668e+01 4.34290e+01 -9.03746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47811e+04 -1.53961e+04 -1.25032e+05 3.13911e+04 -9.36405e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 3.02949e+01 1.99602e-04 DD step 8938999 load imb.: force 18.0% Step Time Lambda 8939000 178780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12262e+03 1.21704e+04 3.28757e+01 4.16240e+01 -9.13779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49050e+04 -1.51811e+04 -1.26096e+05 3.16732e+04 -9.44233e+04 Temperature Pressure (bar) Constr. rmsd 3.02969e+02 8.17860e+01 1.93913e-04 DD step 8939499 load imb.: force 18.8% Step Time Lambda 8939500 178790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99022e+03 1.20635e+04 3.22727e+01 7.52558e+01 -9.15405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42876e+04 -1.52107e+04 -1.25877e+05 3.15554e+04 -9.43221e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 -8.01160e+00 2.00530e-04 DD step 8939999 load imb.: force 15.9% Step Time Lambda 8940000 178800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91361e+03 1.22094e+04 2.02549e+01 5.73763e+01 -9.10197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53563e+04 -1.51588e+04 -1.26334e+05 3.13942e+04 -9.49400e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 -7.71372e+01 2.03238e-04 DD step 8940499 load imb.: force 19.2% Step Time Lambda 8940500 178810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00922e+03 1.22203e+04 2.45522e+01 6.66948e+01 -9.10723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47530e+04 -1.52453e+04 -1.25750e+05 3.14188e+04 -9.43309e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 -1.67569e+01 2.04321e-04 DD step 8940999 load imb.: force 19.5% Step Time Lambda 8941000 178820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28217e+03 1.23941e+04 4.25099e+01 5.75014e+01 -9.10757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45998e+04 -1.53844e+04 -1.25284e+05 3.12974e+04 -9.39862e+04 Temperature Pressure (bar) Constr. rmsd 2.99375e+02 -2.86703e+01 1.90347e-04 DD step 8941499 load imb.: force 19.0% Step Time Lambda 8941500 178830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22697e+03 1.23480e+04 1.71262e+01 4.73992e+01 -9.10645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53801e+04 -1.53857e+04 -1.26191e+05 3.13768e+04 -9.48140e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 5.84962e+01 2.00173e-04 DD step 8941999 load imb.: force 20.0% Step Time Lambda 8942000 178840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93205e+03 1.22485e+04 1.71673e+01 6.72293e+01 -9.13770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52061e+04 -1.51753e+04 -1.26493e+05 3.14702e+04 -9.50232e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 -8.65107e+00 1.97526e-04 DD step 8942499 load imb.: force 21.2% Step Time Lambda 8942500 178850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05757e+03 1.24965e+04 3.57757e+01 6.23516e+01 -9.09887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56332e+04 -1.52874e+04 -1.26257e+05 3.11801e+04 -9.50770e+04 Temperature Pressure (bar) Constr. rmsd 2.98253e+02 -6.83654e+00 2.02329e-04 DD step 8942999 load imb.: force 17.2% Step Time Lambda 8943000 178860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95859e+03 1.25253e+04 3.39167e+01 5.73609e+01 -9.15937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50901e+04 -1.53287e+04 -1.26437e+05 3.13208e+04 -9.51165e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 -2.24292e+01 2.04067e-04 DD step 8943499 load imb.: force 21.1% Step Time Lambda 8943500 178870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97365e+03 1.21349e+04 3.99135e+01 4.43380e+01 -9.16193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46559e+04 -1.51193e+04 -1.26202e+05 3.10794e+04 -9.51224e+04 Temperature Pressure (bar) Constr. rmsd 2.97290e+02 4.90424e+01 2.15768e-04 DD step 8943999 load imb.: force 19.2% Step Time Lambda 8944000 178880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03579e+03 1.23016e+04 2.74131e+01 5.25774e+01 -9.13224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52207e+04 -1.52635e+04 -1.26389e+05 3.08108e+04 -9.55784e+04 Temperature Pressure (bar) Constr. rmsd 2.94720e+02 2.95175e+01 1.78249e-04 DD step 8944499 load imb.: force 21.0% Step Time Lambda 8944500 178890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83202e+03 1.23099e+04 3.49102e+01 7.15315e+01 -9.10869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43847e+04 -1.52313e+04 -1.25455e+05 3.10255e+04 -9.44290e+04 Temperature Pressure (bar) Constr. rmsd 2.96774e+02 -9.15771e+01 1.89138e-04 DD step 8944999 load imb.: force 19.7% Step Time Lambda 8945000 178900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15198e+03 1.22714e+04 2.52097e+01 5.51253e+01 -9.13026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46826e+04 -1.52988e+04 -1.25780e+05 3.13002e+04 -9.44800e+04 Temperature Pressure (bar) Constr. rmsd 2.99402e+02 -8.07303e+01 1.96328e-04 DD step 8945499 load imb.: force 18.0% Step Time Lambda 8945500 178910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16593e+03 1.21775e+04 2.63655e+01 5.19669e+01 -9.08788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44810e+04 -1.52205e+04 -1.25159e+05 3.11712e+04 -9.39874e+04 Temperature Pressure (bar) Constr. rmsd 2.98167e+02 -3.56193e+01 1.92175e-04 DD step 8945999 load imb.: force 17.6% Step Time Lambda 8946000 178920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00390e+03 1.20794e+04 3.67382e+01 7.95645e+01 -9.12341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39177e+04 -1.50571e+04 -1.25009e+05 3.14737e+04 -9.35356e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 1.52352e+01 1.86625e-04 DD step 8946499 load imb.: force 20.4% Step Time Lambda 8946500 178930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26358e+03 1.24683e+04 2.27429e+01 5.75089e+01 -9.09015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49628e+04 -1.54484e+04 -1.25501e+05 3.08909e+04 -9.46096e+04 Temperature Pressure (bar) Constr. rmsd 2.95486e+02 -1.74283e+01 2.10045e-04 DD step 8946999 load imb.: force 19.3% Step Time Lambda 8947000 178940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95220e+03 1.23339e+04 2.55013e+01 7.00422e+01 -9.15461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45098e+04 -1.52442e+04 -1.25918e+05 3.14107e+04 -9.45077e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 -2.36578e+01 1.92471e-04 DD step 8947499 load imb.: force 21.7% Step Time Lambda 8947500 178950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99191e+03 1.23716e+04 3.55824e+01 4.27794e+01 -9.12177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47224e+04 -1.52605e+04 -1.25759e+05 3.12032e+04 -9.45554e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 1.32686e+01 1.99399e-04 DD step 8947999 load imb.: force 18.1% Step Time Lambda 8948000 178960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23116e+03 1.23200e+04 2.10493e+01 5.68260e+01 -9.11274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52280e+04 -1.54151e+04 -1.26141e+05 3.09489e+04 -9.51925e+04 Temperature Pressure (bar) Constr. rmsd 2.96042e+02 3.51828e+01 1.87567e-04 DD step 8948499 load imb.: force 20.9% Step Time Lambda 8948500 178970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13811e+03 1.22716e+04 3.06467e+01 6.33803e+01 -9.08316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49843e+04 -1.53077e+04 -1.25620e+05 3.14028e+04 -9.42170e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 3.28758e+01 2.02644e-04 DD step 8948999 load imb.: force 22.0% Step Time Lambda 8949000 178980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02006e+03 1.22947e+04 3.43189e+01 5.52082e+01 -9.14726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42923e+04 -1.52620e+04 -1.25623e+05 3.14599e+04 -9.41628e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 -4.07905e+01 2.01192e-04 DD step 8949499 load imb.: force 18.6% Step Time Lambda 8949500 178990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09669e+03 1.23723e+04 2.95528e+01 6.29968e+01 -9.09185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52508e+04 -1.53633e+04 -1.25971e+05 3.15894e+04 -9.43817e+04 Temperature Pressure (bar) Constr. rmsd 3.02168e+02 7.88220e+00 2.01967e-04 DD step 8949999 load imb.: force 17.1% Step Time Lambda 8950000 179000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10853e+03 1.22662e+04 4.02844e+01 5.31361e+01 -9.04633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46063e+04 -1.53198e+04 -1.24921e+05 3.15194e+04 -9.34019e+04 Temperature Pressure (bar) Constr. rmsd 3.01498e+02 8.57028e+01 2.06325e-04 DD step 8950499 load imb.: force 23.4% Step Time Lambda 8950500 179010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07488e+03 1.23910e+04 3.77046e+01 6.26912e+01 -9.07750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51205e+04 -1.52975e+04 -1.25627e+05 3.18537e+04 -9.37730e+04 Temperature Pressure (bar) Constr. rmsd 3.04696e+02 -2.13801e+01 2.00892e-04 DD step 8950999 load imb.: force 17.9% Step Time Lambda 8951000 179020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20129e+03 1.23794e+04 3.49360e+01 7.15019e+01 -9.13176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47954e+04 -1.54246e+04 -1.25850e+05 3.15320e+04 -9.43185e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 -5.90951e+01 1.98150e-04 DD step 8951499 load imb.: force 16.5% Step Time Lambda 8951500 179030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20053e+03 1.23614e+04 3.04377e+01 7.59835e+01 -9.06168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47783e+04 -1.52727e+04 -1.24999e+05 3.12059e+04 -9.37934e+04 Temperature Pressure (bar) Constr. rmsd 2.98500e+02 -6.06523e+00 1.90414e-04 DD step 8951999 load imb.: force 21.0% Step Time Lambda 8952000 179040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98199e+03 1.22939e+04 3.49339e+01 7.27633e+01 -9.07512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44341e+04 -1.52089e+04 -1.25011e+05 3.19732e+04 -9.30375e+04 Temperature Pressure (bar) Constr. rmsd 3.05839e+02 -5.19702e+01 2.06803e-04 DD step 8952499 load imb.: force 20.1% Step Time Lambda 8952500 179050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10574e+03 1.24613e+04 2.86989e+01 4.76411e+01 -9.06850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48778e+04 -1.53299e+04 -1.25249e+05 3.14510e+04 -9.37983e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 7.79657e+00 2.02130e-04 DD step 8952999 load imb.: force 18.2% Step Time Lambda 8953000 179060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17998e+03 1.23156e+04 3.51937e+01 5.98317e+01 -9.06326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41059e+04 -1.54633e+04 -1.24611e+05 3.10182e+04 -9.35929e+04 Temperature Pressure (bar) Constr. rmsd 2.96705e+02 -5.29351e+01 1.87369e-04 DD step 8953499 load imb.: force 21.4% Step Time Lambda 8953500 179070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07747e+03 1.22033e+04 3.61376e+01 5.71510e+01 -9.15747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43691e+04 -1.53124e+04 -1.25882e+05 3.09749e+04 -9.49072e+04 Temperature Pressure (bar) Constr. rmsd 2.96290e+02 -8.21245e+01 1.88594e-04 DD step 8953999 load imb.: force 19.7% Step Time Lambda 8954000 179080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04778e+03 1.24019e+04 2.49110e+01 6.47825e+01 -9.08274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49178e+04 -1.54223e+04 -1.25628e+05 3.12029e+04 -9.44252e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 -3.80022e+01 2.02725e-04 DD step 8954499 load imb.: force 18.9% Step Time Lambda 8954500 179090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08578e+03 1.23769e+04 5.23922e+01 5.10852e+01 -9.10800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49727e+04 -1.53034e+04 -1.25790e+05 3.13280e+04 -9.44620e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 5.52457e+01 1.93000e-04 DD step 8954999 load imb.: force 18.6% Step Time Lambda 8955000 179100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05300e+03 1.23413e+04 3.80426e+01 5.66046e+01 -9.10123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50143e+04 -1.51778e+04 -1.25715e+05 3.15661e+04 -9.41493e+04 Temperature Pressure (bar) Constr. rmsd 3.01945e+02 -8.41080e+01 2.02552e-04 DD step 8955499 load imb.: force 18.8% Step Time Lambda 8955500 179110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00831e+03 1.22408e+04 2.97918e+01 7.02718e+01 -9.09239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42057e+04 -1.51207e+04 -1.24901e+05 3.12571e+04 -9.36440e+04 Temperature Pressure (bar) Constr. rmsd 2.98990e+02 5.15214e+01 1.92146e-04 DD step 8955999 load imb.: force 20.4% Step Time Lambda 8956000 179120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83788e+03 1.22100e+04 3.32737e+01 7.36110e+01 -9.14805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50796e+04 -1.51452e+04 -1.26551e+05 3.09928e+04 -9.55578e+04 Temperature Pressure (bar) Constr. rmsd 2.96461e+02 -3.37445e+00 1.87522e-04 DD step 8956499 load imb.: force 21.6% Step Time Lambda 8956500 179130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13068e+03 1.22388e+04 4.25650e+01 4.21962e+01 -9.08093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48052e+04 -1.53064e+04 -1.25467e+05 3.12880e+04 -9.41786e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 1.58453e+01 1.90433e-04 DD step 8956999 load imb.: force 19.8% Step Time Lambda 8957000 179140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99263e+03 1.24558e+04 2.52065e+01 5.29689e+01 -9.13840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48176e+04 -1.53741e+04 -1.26049e+05 3.14831e+04 -9.45660e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 -1.18792e+02 1.95851e-04 DD step 8957499 load imb.: force 19.7% Step Time Lambda 8957500 179150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02303e+03 1.20731e+04 5.18401e+01 6.25223e+01 -9.12284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43397e+04 -1.52093e+04 -1.25567e+05 3.12099e+04 -9.43571e+04 Temperature Pressure (bar) Constr. rmsd 2.98537e+02 -9.13498e+00 1.96167e-04 DD step 8957999 load imb.: force 18.9% Step Time Lambda 8958000 179160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08957e+03 1.21294e+04 3.12795e+01 6.72679e+01 -9.15994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49728e+04 -1.53569e+04 -1.26612e+05 3.14957e+04 -9.51159e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 4.53114e+00 2.05574e-04 DD step 8958499 load imb.: force 22.4% Step Time Lambda 8958500 179170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10014e+03 1.20960e+04 2.81648e+01 5.12927e+01 -9.18680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45718e+04 -1.50915e+04 -1.26256e+05 3.11833e+04 -9.50725e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 1.72536e+01 1.86510e-04 DD step 8958999 load imb.: force 20.7% Step Time Lambda 8959000 179180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95872e+03 1.19868e+04 4.74351e+01 8.94912e+01 -9.08621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41838e+04 -1.50676e+04 -1.25031e+05 3.09758e+04 -9.40552e+04 Temperature Pressure (bar) Constr. rmsd 2.96299e+02 3.42733e+01 1.90568e-04 DD step 8959499 load imb.: force 21.0% Step Time Lambda 8959500 179190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05226e+03 1.23272e+04 4.41274e+01 6.80458e+01 -9.09173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49204e+04 -1.52607e+04 -1.25607e+05 3.12321e+04 -9.43746e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 1.22990e+01 1.97811e-04 DD step 8959999 load imb.: force 18.2% Step Time Lambda 8960000 179200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11336e+03 1.21991e+04 2.19778e+01 5.94456e+01 -9.12784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44626e+04 -1.52741e+04 -1.25621e+05 3.14702e+04 -9.41511e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 7.05217e+01 1.98402e-04 DD step 8960499 load imb.: force 19.2% Step Time Lambda 8960500 179210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15402e+03 1.22949e+04 3.00814e+01 6.20603e+01 -9.13511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51149e+04 -1.53446e+04 -1.26270e+05 3.11936e+04 -9.50760e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 1.20145e+01 2.00814e-04 DD step 8960999 load imb.: force 25.7% Step Time Lambda 8961000 179220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95042e+03 1.22997e+04 3.36744e+01 7.88351e+01 -9.05522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52209e+04 -1.51784e+04 -1.25589e+05 3.11265e+04 -9.44625e+04 Temperature Pressure (bar) Constr. rmsd 2.97740e+02 2.07518e+01 1.97329e-04 DD step 8961499 load imb.: force 23.3% Step Time Lambda 8961500 179230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94813e+03 1.22069e+04 4.02115e+01 4.85905e+01 -9.07835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48675e+04 -1.53318e+04 -1.25739e+05 3.13059e+04 -9.44331e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 -4.53535e+00 1.93411e-04 DD step 8961999 load imb.: force 22.7% Step Time Lambda 8962000 179240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02517e+03 1.24441e+04 2.72266e+01 1.01701e+02 -9.12033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52342e+04 -1.53907e+04 -1.26230e+05 3.14913e+04 -9.47386e+04 Temperature Pressure (bar) Constr. rmsd 3.01230e+02 -1.02871e+02 1.99250e-04 DD step 8962499 load imb.: force 22.4% Step Time Lambda 8962500 179250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00785e+03 1.24548e+04 4.05807e+01 6.83862e+01 -9.13400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52687e+04 -1.54357e+04 -1.26473e+05 3.10243e+04 -9.54485e+04 Temperature Pressure (bar) Constr. rmsd 2.96763e+02 -1.51678e+02 1.99744e-04 DD step 8962999 load imb.: force 18.0% Step Time Lambda 8963000 179260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01516e+03 1.24820e+04 4.76418e+01 6.57343e+01 -9.12884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52761e+04 -1.53754e+04 -1.26329e+05 3.16546e+04 -9.46748e+04 Temperature Pressure (bar) Constr. rmsd 3.02792e+02 3.53521e+01 2.00543e-04 DD step 8963499 load imb.: force 22.2% Step Time Lambda 8963500 179270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08147e+03 1.21535e+04 4.46208e+01 5.78078e+01 -9.11029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52209e+04 -1.53455e+04 -1.26332e+05 3.12677e+04 -9.50644e+04 Temperature Pressure (bar) Constr. rmsd 2.99091e+02 -1.19446e+01 1.93181e-04 DD step 8963999 load imb.: force 20.8% Step Time Lambda 8964000 179280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04200e+03 1.23817e+04 2.86873e+01 5.36052e+01 -9.12600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51119e+04 -1.54339e+04 -1.26300e+05 3.11983e+04 -9.51015e+04 Temperature Pressure (bar) Constr. rmsd 2.98427e+02 -8.31483e+00 1.87822e-04 DD step 8964499 load imb.: force 19.5% Step Time Lambda 8964500 179290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24204e+03 1.22888e+04 2.59620e+01 5.55377e+01 -9.08053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45443e+04 -1.53791e+04 -1.25116e+05 3.15493e+04 -9.35671e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 -2.58942e+01 2.00205e-04 DD step 8964999 load imb.: force 19.2% Step Time Lambda 8965000 179300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13297e+03 1.22489e+04 2.60049e+01 5.29861e+01 -9.10613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53991e+04 -1.53204e+04 -1.26320e+05 3.15560e+04 -9.47640e+04 Temperature Pressure (bar) Constr. rmsd 3.01848e+02 7.70360e+01 2.06933e-04 DD step 8965499 load imb.: force 22.0% Step Time Lambda 8965500 179310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07651e+03 1.24112e+04 3.01128e+01 7.73923e+01 -9.15410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48847e+04 -1.53134e+04 -1.26144e+05 3.19045e+04 -9.42394e+04 Temperature Pressure (bar) Constr. rmsd 3.05182e+02 -2.40104e+00 1.94377e-04 DD step 8965999 load imb.: force 20.0% Step Time Lambda 8966000 179320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28525e+03 1.21493e+04 3.76158e+01 8.06181e+01 -9.09097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48946e+04 -1.52463e+04 -1.25498e+05 3.17800e+04 -9.37178e+04 Temperature Pressure (bar) Constr. rmsd 3.03991e+02 2.94520e+01 1.97280e-04 DD step 8966499 load imb.: force 19.6% Step Time Lambda 8966500 179330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13744e+03 1.23171e+04 4.67787e+01 6.20816e+01 -9.12596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48512e+04 -1.53067e+04 -1.25854e+05 3.09420e+04 -9.49122e+04 Temperature Pressure (bar) Constr. rmsd 2.95975e+02 1.39710e+01 1.88623e-04 DD step 8966999 load imb.: force 21.5% Step Time Lambda 8967000 179340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26486e+03 1.20821e+04 5.09963e+01 6.87753e+01 -9.17611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41261e+04 -1.52774e+04 -1.25698e+05 3.18862e+04 -9.38116e+04 Temperature Pressure (bar) Constr. rmsd 3.05008e+02 -3.79810e+01 2.08522e-04 DD step 8967499 load imb.: force 19.6% Step Time Lambda 8967500 179350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17012e+03 1.22272e+04 3.91851e+01 5.59236e+01 -9.12047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44699e+04 -1.53481e+04 -1.25530e+05 3.16592e+04 -9.38711e+04 Temperature Pressure (bar) Constr. rmsd 3.02835e+02 2.12519e+01 1.98170e-04 DD step 8967999 load imb.: force 19.5% Step Time Lambda 8968000 179360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23620e+03 1.25386e+04 3.66147e+01 6.08652e+01 -9.12616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51143e+04 -1.54838e+04 -1.25987e+05 3.11419e+04 -9.48455e+04 Temperature Pressure (bar) Constr. rmsd 2.97888e+02 -7.02554e+01 1.97915e-04 DD step 8968499 load imb.: force 25.7% Step Time Lambda 8968500 179370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06419e+03 1.22225e+04 1.78138e+01 5.11479e+01 -9.10061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53203e+04 -1.53368e+04 -1.26308e+05 3.14467e+04 -9.48609e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 -4.42910e+00 1.93809e-04 DD step 8968999 load imb.: force 19.6% Step Time Lambda 8969000 179380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19502e+03 1.25362e+04 2.86227e+01 9.20815e+01 -9.09834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48851e+04 -1.53441e+04 -1.25361e+05 3.13377e+04 -9.40230e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 -2.54555e+01 2.05048e-04 DD step 8969499 load imb.: force 20.1% Step Time Lambda 8969500 179390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19223e+03 1.21784e+04 3.56700e+01 6.05157e+01 -9.16602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45353e+04 -1.51988e+04 -1.25928e+05 3.14231e+04 -9.45044e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 9.03581e+01 1.84942e-04 DD step 8969999 load imb.: force 21.3% Step Time Lambda 8970000 179400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09127e+03 1.23334e+04 5.26134e+01 4.27805e+01 -9.09695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46559e+04 -1.53993e+04 -1.25505e+05 3.15281e+04 -9.39765e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 -4.32736e+01 2.08748e-04 DD step 8970499 load imb.: force 20.2% Step Time Lambda 8970500 179410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93921e+03 1.21247e+04 3.78562e+01 5.44795e+01 -9.04950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42352e+04 -1.52322e+04 -1.24806e+05 3.11228e+04 -9.36833e+04 Temperature Pressure (bar) Constr. rmsd 2.97705e+02 4.80970e+01 1.96408e-04 DD step 8970999 load imb.: force 19.9% Step Time Lambda 8971000 179420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04422e+03 1.20373e+04 2.28312e+01 7.11549e+01 -9.05243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44575e+04 -1.51351e+04 -1.24941e+05 3.16364e+04 -9.33050e+04 Temperature Pressure (bar) Constr. rmsd 3.02618e+02 1.75505e+01 1.89933e-04 DD step 8971499 load imb.: force 20.4% Step Time Lambda 8971500 179430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14153e+03 1.25319e+04 2.60405e+01 7.27070e+01 -9.10437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49022e+04 -1.53366e+04 -1.25510e+05 3.10416e+04 -9.44687e+04 Temperature Pressure (bar) Constr. rmsd 2.96928e+02 1.22798e+01 1.92063e-04 DD step 8971999 load imb.: force 18.6% Step Time Lambda 8972000 179440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97553e+03 1.21954e+04 2.76871e+01 7.76834e+01 -9.11801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50727e+04 -1.53759e+04 -1.26352e+05 3.13126e+04 -9.50398e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 4.80620e+01 1.82347e-04 DD step 8972499 load imb.: force 19.7% Step Time Lambda 8972500 179450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97475e+03 1.22793e+04 4.16816e+01 5.51859e+01 -9.08360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53233e+04 -1.52573e+04 -1.26066e+05 3.12357e+04 -9.48299e+04 Temperature Pressure (bar) Constr. rmsd 2.98785e+02 6.84020e+01 1.87762e-04 DD step 8972999 load imb.: force 17.4% Step Time Lambda 8973000 179460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92148e+03 1.20506e+04 4.18523e+01 4.84889e+01 -9.14986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45824e+04 -1.51310e+04 -1.26150e+05 3.13918e+04 -9.47578e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 -1.35523e+01 1.93034e-04 DD step 8973499 load imb.: force 23.7% Step Time Lambda 8973500 179470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17843e+03 1.23558e+04 3.06465e+01 4.40689e+01 -9.13985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50564e+04 -1.52479e+04 -1.26094e+05 3.16654e+04 -9.44284e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 2.07114e+01 1.96388e-04 DD step 8973999 load imb.: force 19.5% Step Time Lambda 8974000 179480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.65649e+03 1.25758e+04 4.11609e+01 5.03086e+01 -9.09113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50300e+04 -1.52945e+04 -1.25912e+05 3.16794e+04 -9.42326e+04 Temperature Pressure (bar) Constr. rmsd 3.03029e+02 -1.74261e+01 2.06411e-04 DD step 8974499 load imb.: force 19.4% Step Time Lambda 8974500 179490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03027e+03 1.22756e+04 2.08520e+01 7.38648e+01 -9.05433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.52574e+04 -1.25180e+05 3.10404e+04 -9.41392e+04 Temperature Pressure (bar) Constr. rmsd 2.96917e+02 -9.49263e+01 1.97934e-04 DD step 8974999 load imb.: force 19.6% Step Time Lambda 8975000 179500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99679e+03 1.22381e+04 3.54159e+01 7.32871e+01 -9.16701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45009e+04 -1.51542e+04 -1.25982e+05 3.16476e+04 -9.43341e+04 Temperature Pressure (bar) Constr. rmsd 3.02724e+02 1.82549e+01 2.04598e-04 DD step 8975499 load imb.: force 21.0% Step Time Lambda 8975500 179510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14747e+03 1.23326e+04 3.19662e+01 6.81252e+01 -9.12742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.52837e+04 -1.25748e+05 3.16408e+04 -9.41072e+04 Temperature Pressure (bar) Constr. rmsd 3.02660e+02 1.83295e+01 1.90011e-04 DD step 8975999 load imb.: force 17.1% Step Time Lambda 8976000 179520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03811e+03 1.22480e+04 2.43924e+01 8.20272e+01 -9.13411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46559e+04 -1.52293e+04 -1.25834e+05 3.08631e+04 -9.49707e+04 Temperature Pressure (bar) Constr. rmsd 2.95220e+02 4.89846e+01 1.91171e-04 DD step 8976499 load imb.: force 21.0% Step Time Lambda 8976500 179530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84402e+03 1.24944e+04 3.39288e+01 8.21151e+01 -9.14388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47382e+04 -1.52004e+04 -1.25923e+05 3.14371e+04 -9.44858e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 -7.71521e+01 1.91293e-04 DD step 8976999 load imb.: force 21.3% Step Time Lambda 8977000 179540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10262e+03 1.23119e+04 4.31740e+01 6.84708e+01 -9.12564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48567e+04 -1.52410e+04 -1.25828e+05 3.18247e+04 -9.40033e+04 Temperature Pressure (bar) Constr. rmsd 3.04419e+02 1.66673e+00 2.05847e-04 DD step 8977499 load imb.: force 19.3% Step Time Lambda 8977500 179550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09402e+03 1.22631e+04 1.82793e+01 4.86629e+01 -9.14152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45209e+04 -1.52791e+04 -1.25791e+05 3.15068e+04 -9.42844e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 3.45634e+01 1.96486e-04 DD step 8977999 load imb.: force 17.6% Step Time Lambda 8978000 179560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95476e+03 1.22777e+04 3.19735e+01 5.66991e+01 -9.07895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49393e+04 -1.52538e+04 -1.25661e+05 3.11845e+04 -9.44770e+04 Temperature Pressure (bar) Constr. rmsd 2.98295e+02 -3.80289e+01 2.02871e-04 DD step 8978499 load imb.: force 19.4% Step Time Lambda 8978500 179570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02826e+03 1.20525e+04 4.20861e+01 6.26343e+01 -9.08539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43004e+04 -1.52060e+04 -1.25175e+05 3.15047e+04 -9.36701e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 8.07697e+01 1.96472e-04 DD step 8978999 load imb.: force 22.4% Step Time Lambda 8979000 179580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06012e+03 1.22398e+04 3.55840e+01 6.85378e+01 -9.09498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46281e+04 -1.51286e+04 -1.25302e+05 3.17467e+04 -9.35558e+04 Temperature Pressure (bar) Constr. rmsd 3.03673e+02 7.20999e+01 2.00219e-04 DD step 8979499 load imb.: force 19.8% Step Time Lambda 8979500 179590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06146e+03 1.21452e+04 3.11455e+01 5.75817e+01 -9.12188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45333e+04 -1.53230e+04 -1.25780e+05 3.14821e+04 -9.42976e+04 Temperature Pressure (bar) Constr. rmsd 3.01142e+02 -2.20728e-01 1.99450e-04 DD step 8979999 load imb.: force 19.6% Step Time Lambda 8980000 179600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08571e+03 1.23938e+04 2.50626e+01 4.70933e+01 -9.10769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54601e+04 -1.53789e+04 -1.26364e+05 3.12433e+04 -9.51210e+04 Temperature Pressure (bar) Constr. rmsd 2.98857e+02 4.89013e+00 2.04665e-04 DD step 8980499 load imb.: force 19.0% Step Time Lambda 8980500 179610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06742e+03 1.22347e+04 2.95875e+01 1.01005e+02 -9.11842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51106e+04 -1.54190e+04 -1.26281e+05 3.11800e+04 -9.51011e+04 Temperature Pressure (bar) Constr. rmsd 2.98252e+02 -3.73935e+01 1.84386e-04 DD step 8980999 load imb.: force 21.9% Step Time Lambda 8981000 179620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17662e+03 1.21748e+04 2.84744e+01 5.41679e+01 -9.09852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46501e+04 -1.53031e+04 -1.25504e+05 3.12168e+04 -9.42876e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 -3.37981e+01 1.91367e-04 DD step 8981499 load imb.: force 22.5% Step Time Lambda 8981500 179630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04197e+03 1.20722e+04 3.02437e+01 6.87825e+01 -9.12803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45226e+04 -1.51245e+04 -1.25714e+05 3.15844e+04 -9.41299e+04 Temperature Pressure (bar) Constr. rmsd 3.02120e+02 2.69789e+01 2.08391e-04 DD step 8981999 load imb.: force 17.1% Step Time Lambda 8982000 179640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22146e+03 1.22040e+04 3.62107e+01 7.19857e+01 -9.18106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45436e+04 -1.52588e+04 -1.26079e+05 3.13062e+04 -9.47732e+04 Temperature Pressure (bar) Constr. rmsd 2.99459e+02 -2.71260e+01 2.00124e-04 DD step 8982499 load imb.: force 18.6% Step Time Lambda 8982500 179650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07900e+03 1.22494e+04 3.59871e+01 5.51757e+01 -9.10115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51075e+04 -1.52734e+04 -1.25973e+05 3.09577e+04 -9.50152e+04 Temperature Pressure (bar) Constr. rmsd 2.96125e+02 -3.46254e+01 1.93280e-04 DD step 8982999 load imb.: force 19.1% Step Time Lambda 8983000 179660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08724e+03 1.20137e+04 2.49884e+01 8.02560e+01 -9.09676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46026e+04 -1.51449e+04 -1.25509e+05 3.13936e+04 -9.41153e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 5.31088e+01 1.89595e-04 DD step 8983499 load imb.: force 18.6% Step Time Lambda 8983500 179670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19343e+03 1.25280e+04 1.46613e+01 6.99928e+01 -9.08063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48934e+04 -1.53268e+04 -1.25220e+05 3.15902e+04 -9.36302e+04 Temperature Pressure (bar) Constr. rmsd 3.02176e+02 2.91747e+01 2.01983e-04 DD step 8983999 load imb.: force 19.3% Step Time Lambda 8984000 179680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12378e+03 1.21682e+04 3.95738e+01 5.28256e+01 -9.12847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50437e+04 -1.53727e+04 -1.26317e+05 3.14659e+04 -9.48508e+04 Temperature Pressure (bar) Constr. rmsd 3.00987e+02 -6.69674e+01 1.95206e-04 DD step 8984499 load imb.: force 19.1% Step Time Lambda 8984500 179690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01300e+03 1.23267e+04 3.41804e+01 7.69277e+01 -9.13936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47346e+04 -1.52701e+04 -1.25947e+05 3.12805e+04 -9.46670e+04 Temperature Pressure (bar) Constr. rmsd 2.99213e+02 1.41598e+00 2.08735e-04 DD step 8984999 load imb.: force 22.0% Step Time Lambda 8985000 179700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06977e+03 1.24167e+04 2.79581e+01 5.82458e+01 -9.09671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50450e+04 -1.53082e+04 -1.25748e+05 3.12160e+04 -9.45316e+04 Temperature Pressure (bar) Constr. rmsd 2.98596e+02 -2.10516e+01 1.94573e-04 DD step 8985499 load imb.: force 20.2% Step Time Lambda 8985500 179710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17091e+03 1.21014e+04 3.63206e+01 6.31771e+01 -9.07907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48866e+04 -1.52857e+04 -1.25591e+05 3.14264e+04 -9.41648e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 4.79069e+01 2.02966e-04 DD step 8985999 load imb.: force 19.1% Step Time Lambda 8986000 179720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15876e+03 1.20520e+04 2.95203e+01 6.50930e+01 -9.14015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45366e+04 -1.53435e+04 -1.25976e+05 3.12005e+04 -9.47757e+04 Temperature Pressure (bar) Constr. rmsd 2.98448e+02 2.10145e+01 1.91398e-04 DD step 8986499 load imb.: force 21.3% Step Time Lambda 8986500 179730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05470e+03 1.21822e+04 2.98814e+01 7.55116e+01 -9.12232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46995e+04 -1.52714e+04 -1.25852e+05 3.13621e+04 -9.44897e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 -1.16445e+02 1.95379e-04 DD step 8986999 load imb.: force 20.1% Step Time Lambda 8987000 179740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05146e+03 1.22005e+04 3.09292e+01 6.64202e+01 -9.12699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48024e+04 -1.52593e+04 -1.25982e+05 3.13787e+04 -9.46035e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 3.29943e+01 1.99529e-04 DD step 8987499 load imb.: force 18.0% Step Time Lambda 8987500 179750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16171e+03 1.20633e+04 3.45179e+01 6.62133e+01 -9.09902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42671e+04 -1.52817e+04 -1.25213e+05 3.16337e+04 -9.35796e+04 Temperature Pressure (bar) Constr. rmsd 3.02592e+02 5.01691e+01 2.03170e-04 DD step 8987999 load imb.: force 23.5% Step Time Lambda 8988000 179760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16487e+03 1.23810e+04 3.63764e+01 4.94584e+01 -9.14921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50083e+04 -1.54550e+04 -1.26324e+05 3.14336e+04 -9.48902e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 -1.58116e+00 1.94754e-04 DD step 8988499 load imb.: force 18.8% Step Time Lambda 8988500 179770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12775e+03 1.22544e+04 2.86026e+01 6.32905e+01 -9.08887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48453e+04 -1.52496e+04 -1.25510e+05 3.16246e+04 -9.38850e+04 Temperature Pressure (bar) Constr. rmsd 3.02505e+02 -1.99039e+00 1.99281e-04 DD step 8988999 load imb.: force 21.0% Step Time Lambda 8989000 179780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04163e+03 1.24611e+04 4.03258e+01 5.72547e+01 -9.07623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53569e+04 -1.53638e+04 -1.25883e+05 3.15824e+04 -9.43002e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 -5.63037e+01 2.03368e-04 DD step 8989499 load imb.: force 20.8% Step Time Lambda 8989500 179790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98510e+03 1.23727e+04 3.12082e+01 5.56888e+01 -9.08219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51441e+04 -1.53408e+04 -1.25862e+05 3.17826e+04 -9.40794e+04 Temperature Pressure (bar) Constr. rmsd 3.04016e+02 6.76791e+01 1.92753e-04 DD step 8989999 load imb.: force 18.8% Step Time Lambda 8990000 179800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01797e+03 1.23795e+04 2.64936e+01 8.74083e+01 -9.14210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54696e+04 -1.52616e+04 -1.26641e+05 3.11402e+04 -9.55007e+04 Temperature Pressure (bar) Constr. rmsd 2.97871e+02 3.21121e+01 1.94995e-04 DD step 8990499 load imb.: force 20.7% Step Time Lambda 8990500 179810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01497e+03 1.24226e+04 4.16376e+01 6.90927e+01 -9.09332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52398e+04 -1.53378e+04 -1.25963e+05 3.12294e+04 -9.47332e+04 Temperature Pressure (bar) Constr. rmsd 2.98724e+02 2.11934e+01 1.84020e-04 DD step 8990999 load imb.: force 20.4% Step Time Lambda 8991000 179820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10496e+03 1.21748e+04 3.45202e+01 8.55420e+01 -9.12962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45841e+04 -1.53395e+04 -1.25820e+05 3.21398e+04 -9.36802e+04 Temperature Pressure (bar) Constr. rmsd 3.07432e+02 1.44858e+02 2.01405e-04 DD step 8991499 load imb.: force 18.7% Step Time Lambda 8991500 179830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15680e+03 1.22190e+04 3.75106e+01 4.91888e+01 -9.08936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47073e+04 -1.52200e+04 -1.25358e+05 3.16485e+04 -9.37098e+04 Temperature Pressure (bar) Constr. rmsd 3.02734e+02 -1.76539e+01 1.98524e-04 DD step 8991999 load imb.: force 19.5% Step Time Lambda 8992000 179840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03781e+03 1.23834e+04 3.96812e+01 6.27017e+01 -9.10212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50198e+04 -1.53432e+04 -1.25861e+05 3.16161e+04 -9.42445e+04 Temperature Pressure (bar) Constr. rmsd 3.02424e+02 2.00791e+01 2.03347e-04 DD step 8992499 load imb.: force 18.2% Step Time Lambda 8992500 179850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13630e+03 1.22377e+04 3.68206e+01 5.86904e+01 -9.10178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48566e+04 -1.52098e+04 -1.25615e+05 3.12078e+04 -9.44068e+04 Temperature Pressure (bar) Constr. rmsd 2.98517e+02 2.63659e+01 1.93954e-04 DD step 8992999 load imb.: force 20.0% Step Time Lambda 8993000 179860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00235e+03 1.22831e+04 5.02479e+01 3.95793e+01 -9.12869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47074e+04 -1.52045e+04 -1.25824e+05 3.17051e+04 -9.41185e+04 Temperature Pressure (bar) Constr. rmsd 3.03275e+02 4.84328e+01 1.98703e-04 DD step 8993499 load imb.: force 18.0% Step Time Lambda 8993500 179870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11146e+03 1.24456e+04 3.37547e+01 6.12975e+01 -9.05694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54424e+04 -1.53521e+04 -1.25712e+05 3.10453e+04 -9.46664e+04 Temperature Pressure (bar) Constr. rmsd 2.96963e+02 1.23527e+02 1.92643e-04 DD step 8993999 load imb.: force 19.7% Step Time Lambda 8994000 179880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01864e+03 1.23388e+04 2.25926e+01 5.45663e+01 -9.08092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42272e+04 -1.52036e+04 -1.24805e+05 3.16792e+04 -9.31262e+04 Temperature Pressure (bar) Constr. rmsd 3.03027e+02 -2.12203e+01 1.92066e-04 DD step 8994499 load imb.: force 19.5% Step Time Lambda 8994500 179890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05531e+03 1.23562e+04 2.70924e+01 6.19394e+01 -9.17469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53372e+04 -1.53745e+04 -1.26958e+05 3.12684e+04 -9.56898e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 -9.88633e+01 1.93359e-04 DD step 8994999 load imb.: force 18.8% Step Time Lambda 8995000 179900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03996e+03 1.20717e+04 4.95326e+01 6.65288e+01 -9.10506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44966e+04 -1.52742e+04 -1.25594e+05 3.14367e+04 -9.41569e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 1.43398e+01 1.95608e-04 DD step 8995499 load imb.: force 19.8% Step Time Lambda 8995500 179910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05434e+03 1.23713e+04 2.53467e+01 5.97823e+01 -9.08554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51903e+04 -1.52553e+04 -1.25790e+05 3.13343e+04 -9.44559e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 8.68117e+01 1.99808e-04 DD step 8995999 load imb.: force 22.4% Step Time Lambda 8996000 179920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04483e+03 1.22878e+04 2.96841e+01 7.07858e+01 -9.12245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48902e+04 -1.52195e+04 -1.25901e+05 3.14342e+04 -9.44669e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 1.03694e+02 1.88744e-04 DD step 8996499 load imb.: force 21.8% Step Time Lambda 8996500 179930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87892e+03 1.21216e+04 3.25210e+01 1.09237e+02 -9.13984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47214e+04 -1.50703e+04 -1.26048e+05 3.11930e+04 -9.48548e+04 Temperature Pressure (bar) Constr. rmsd 2.98377e+02 6.30737e+01 1.84114e-04 DD step 8996999 load imb.: force 20.1% Step Time Lambda 8997000 179940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87006e+03 1.23717e+04 4.72787e+01 5.30117e+01 -9.14224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50878e+04 -1.53616e+04 -1.26530e+05 3.14910e+04 -9.50388e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 2.09257e+01 1.97394e-04 DD step 8997499 load imb.: force 18.9% Step Time Lambda 8997500 179950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22634e+03 1.22949e+04 4.60376e+01 6.85699e+01 -9.07384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52086e+04 -1.54215e+04 -1.25733e+05 3.12706e+04 -9.44621e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 3.01550e+01 2.13276e-04 DD step 8997999 load imb.: force 20.4% Step Time Lambda 8998000 179960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34779e+03 1.26054e+04 3.30687e+01 4.81950e+01 -9.13897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51099e+04 -1.54530e+04 -1.25918e+05 3.13268e+04 -9.45914e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 -1.17052e+02 1.97862e-04 DD step 8998499 load imb.: force 20.6% Step Time Lambda 8998500 179970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86308e+03 1.21094e+04 3.40683e+01 7.21177e+01 -9.10197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48164e+04 -1.51796e+04 -1.25937e+05 3.14306e+04 -9.45064e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 -1.76548e+01 1.98159e-04 DD step 8998999 load imb.: force 19.0% Step Time Lambda 8999000 179980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75576e+03 1.24573e+04 3.52621e+01 5.25630e+01 -9.11334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46177e+04 -1.53725e+04 -1.25823e+05 3.17564e+04 -9.40662e+04 Temperature Pressure (bar) Constr. rmsd 3.03766e+02 -1.18842e+02 1.99311e-04 DD step 8999499 load imb.: force 17.0% Step Time Lambda 8999500 179990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93738e+03 1.20860e+04 3.38375e+01 6.05469e+01 -9.10142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43152e+04 -1.51926e+04 -1.25404e+05 3.10494e+04 -9.43550e+04 Temperature Pressure (bar) Constr. rmsd 2.97002e+02 2.13700e+01 2.03282e-04 DD step 8999999 load imb.: force 23.0% Step Time Lambda 9000000 180000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19615e+03 1.21474e+04 2.94550e+01 7.37843e+01 -9.14925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44270e+04 -1.52198e+04 -1.25692e+05 3.13797e+04 -9.43127e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 6.22854e+00 1.89657e-04 DD step 9000499 load imb.: force 24.8% Step Time Lambda 9000500 180010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25265e+03 1.20034e+04 3.65367e+01 8.09452e+01 -9.15366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42826e+04 -1.51734e+04 -1.25619e+05 3.13366e+04 -9.42826e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 -1.07178e+01 1.92920e-04 DD step 9000999 load imb.: force 22.1% Step Time Lambda 9001000 180020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14999e+03 1.21613e+04 3.00638e+01 6.30616e+01 -9.07767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46144e+04 -1.51673e+04 -1.25154e+05 3.16398e+04 -9.35143e+04 Temperature Pressure (bar) Constr. rmsd 3.02650e+02 -1.24535e+01 1.96130e-04 DD step 9001499 load imb.: force 20.9% Step Time Lambda 9001500 180030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03292e+03 1.21066e+04 3.87299e+01 7.48453e+01 -9.10793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49323e+04 -1.51088e+04 -1.25867e+05 3.10753e+04 -9.47920e+04 Temperature Pressure (bar) Constr. rmsd 2.97250e+02 2.77066e+01 1.89644e-04 DD step 9001999 load imb.: force 18.2% Step Time Lambda 9002000 180040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37286e+03 1.20651e+04 4.05348e+01 5.52930e+01 -9.15113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47846e+04 -1.53848e+04 -1.26147e+05 3.12692e+04 -9.48776e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 2.39729e+01 1.91067e-04 DD step 9002499 load imb.: force 17.3% Step Time Lambda 9002500 180050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04028e+03 1.19517e+04 4.65911e+01 4.92452e+01 -9.06809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46105e+04 -1.52187e+04 -1.25422e+05 3.15423e+04 -9.38800e+04 Temperature Pressure (bar) Constr. rmsd 3.01718e+02 1.21981e+02 1.95666e-04 DD step 9002999 load imb.: force 19.0% Step Time Lambda 9003000 180060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06769e+03 1.23028e+04 3.19170e+01 8.52626e+01 -9.02040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49116e+04 -1.52897e+04 -1.24918e+05 3.21922e+04 -9.27254e+04 Temperature Pressure (bar) Constr. rmsd 3.07934e+02 1.77908e+02 2.23166e-04 DD step 9003499 load imb.: force 22.0% Step Time Lambda 9003500 180070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30374e+03 1.22641e+04 2.64717e+01 5.88980e+01 -9.17496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52230e+04 -1.52587e+04 -1.26578e+05 3.14018e+04 -9.51763e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 5.25911e+00 1.95748e-04 DD step 9003999 load imb.: force 17.1% Step Time Lambda 9004000 180080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02488e+03 1.23181e+04 5.55726e+01 4.89197e+01 -9.06071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48133e+04 -1.53331e+04 -1.25306e+05 3.14489e+04 -9.38572e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 -6.65936e+01 1.96544e-04 DD step 9004499 load imb.: force 20.8% Step Time Lambda 9004500 180090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04949e+03 1.21588e+04 4.16190e+01 6.75108e+01 -9.11733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41429e+04 -1.52684e+04 -1.25267e+05 3.14908e+04 -9.37765e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 -5.46473e+01 2.01412e-04 DD step 9004999 load imb.: force 19.1% Step Time Lambda 9005000 180100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05787e+03 1.23168e+04 4.03424e+01 5.25381e+01 -9.15341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44752e+04 -1.51106e+04 -1.25652e+05 3.15048e+04 -9.41476e+04 Temperature Pressure (bar) Constr. rmsd 3.01359e+02 7.73378e+00 1.99633e-04 DD step 9005499 load imb.: force 19.5% Step Time Lambda 9005500 180110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12591e+03 1.22927e+04 2.79861e+01 9.30973e+01 -9.15641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44115e+04 -1.52626e+04 -1.25698e+05 3.14776e+04 -9.42209e+04 Temperature Pressure (bar) Constr. rmsd 3.01099e+02 -7.17333e+01 1.89423e-04 DD step 9005999 load imb.: force 20.3% Step Time Lambda 9006000 180120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17729e+03 1.23397e+04 1.92333e+01 6.29071e+01 -9.11947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48892e+04 -1.53205e+04 -1.25805e+05 3.16295e+04 -9.41758e+04 Temperature Pressure (bar) Constr. rmsd 3.02552e+02 -2.28741e+01 2.00430e-04 DD step 9006499 load imb.: force 20.6% Step Time Lambda 9006500 180130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88839e+03 1.24013e+04 3.22508e+01 7.61015e+01 -9.11865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50121e+04 -1.52889e+04 -1.26090e+05 3.12767e+04 -9.48129e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 -4.09296e+01 1.94521e-04 DD step 9006999 load imb.: force 18.9% Step Time Lambda 9007000 180140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08595e+03 1.23107e+04 4.16547e+01 5.98640e+01 -9.10108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52027e+04 -1.53658e+04 -1.26081e+05 3.13969e+04 -9.46842e+04 Temperature Pressure (bar) Constr. rmsd 3.00327e+02 1.86444e+02 2.01781e-04 DD step 9007499 load imb.: force 19.4% Step Time Lambda 9007500 180150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98885e+03 1.23848e+04 3.60736e+01 6.76463e+01 -9.08664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48467e+04 -1.53363e+04 -1.25572e+05 3.13401e+04 -9.42320e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 2.83947e+01 1.96463e-04 Writing checkpoint, step 9007845 at Thu Nov 27 20:32:35 2014 DD step 9007999 load imb.: force 20.9% Step Time Lambda 9008000 180160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05743e+03 1.21943e+04 4.54147e+01 5.50126e+01 -9.11173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48432e+04 -1.51750e+04 -1.25783e+05 3.13867e+04 -9.43968e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 5.21739e+01 2.15362e-04 DD step 9008499 load imb.: force 18.4% Step Time Lambda 9008500 180170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93594e+03 1.22489e+04 3.94409e+01 5.78579e+01 -9.15722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43791e+04 -1.51621e+04 -1.25831e+05 3.13453e+04 -9.44860e+04 Temperature Pressure (bar) Constr. rmsd 2.99833e+02 -2.38619e+01 2.01356e-04 DD step 9008999 load imb.: force 19.0% Step Time Lambda 9009000 180180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07591e+03 1.22328e+04 3.51521e+01 6.49744e+01 -9.11083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51736e+04 -1.54680e+04 -1.26341e+05 3.10532e+04 -9.52878e+04 Temperature Pressure (bar) Constr. rmsd 2.97039e+02 1.12782e+02 1.91256e-04 DD step 9009499 load imb.: force 18.8% Step Time Lambda 9009500 180190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85436e+03 1.26847e+04 4.96481e+01 6.38743e+01 -9.08738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46380e+04 -1.52937e+04 -1.25153e+05 3.18670e+04 -9.32860e+04 Temperature Pressure (bar) Constr. rmsd 3.04823e+02 -6.37148e+00 2.10469e-04 DD step 9009999 load imb.: force 17.7% Step Time Lambda 9010000 180200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07596e+03 1.23201e+04 2.67174e+01 7.18688e+01 -9.14684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44050e+04 -1.52495e+04 -1.25628e+05 3.14583e+04 -9.41699e+04 Temperature Pressure (bar) Constr. rmsd 3.00914e+02 2.35827e+01 1.95120e-04 DD step 9010499 load imb.: force 18.8% Step Time Lambda 9010500 180210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00769e+03 1.24518e+04 2.59907e+01 4.77779e+01 -9.14156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52356e+04 -1.54460e+04 -1.26564e+05 3.14784e+04 -9.50855e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 -9.13642e+01 1.99636e-04 DD step 9010999 load imb.: force 22.3% Step Time Lambda 9011000 180220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94078e+03 1.22183e+04 2.74147e+01 4.16739e+01 -9.08563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46694e+04 -1.52290e+04 -1.25526e+05 3.12651e+04 -9.42614e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 -6.21876e+01 1.93318e-04 DD step 9011499 load imb.: force 19.5% Step Time Lambda 9011500 180230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95329e+03 1.22689e+04 4.46343e+01 5.05568e+01 -9.13210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41713e+04 -1.51624e+04 -1.25337e+05 3.10147e+04 -9.43225e+04 Temperature Pressure (bar) Constr. rmsd 2.96671e+02 5.19388e+01 1.90679e-04 DD step 9011999 load imb.: force 17.9% Step Time Lambda 9012000 180240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90937e+03 1.22368e+04 3.05770e+01 5.96583e+01 -9.11746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48117e+04 -1.51736e+04 -1.25923e+05 3.17888e+04 -9.41346e+04 Temperature Pressure (bar) Constr. rmsd 3.04076e+02 -2.16027e+01 1.94410e-04 DD step 9012499 load imb.: force 20.3% Step Time Lambda 9012500 180250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08735e+03 1.20386e+04 3.33293e+01 7.95969e+01 -9.13159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46408e+04 -1.53339e+04 -1.26052e+05 3.17394e+04 -9.43124e+04 Temperature Pressure (bar) Constr. rmsd 3.03603e+02 -3.40933e+01 1.83277e-04 DD step 9012999 load imb.: force 19.9% Step Time Lambda 9013000 180260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10117e+03 1.23599e+04 2.55043e+01 5.59837e+01 -9.08992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50750e+04 -1.53950e+04 -1.25827e+05 3.12136e+04 -9.46131e+04 Temperature Pressure (bar) Constr. rmsd 2.98573e+02 -2.78613e+01 2.03220e-04 DD step 9013499 load imb.: force 19.9% Step Time Lambda 9013500 180270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03594e+03 1.22179e+04 3.94429e+01 4.51398e+01 -9.07582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48631e+04 -1.53168e+04 -1.25600e+05 3.12225e+04 -9.43772e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 8.52220e+01 1.96181e-04 DD step 9013999 load imb.: force 24.2% Step Time Lambda 9014000 180280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25745e+03 1.23775e+04 2.06155e+01 6.01626e+01 -9.13430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51131e+04 -1.55461e+04 -1.26286e+05 3.17744e+04 -9.45119e+04 Temperature Pressure (bar) Constr. rmsd 3.03938e+02 1.90016e+01 1.97458e-04 DD step 9014499 load imb.: force 23.2% Step Time Lambda 9014500 180290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96871e+03 1.24348e+04 2.49097e+01 3.64116e+01 -8.99905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54176e+04 -1.53157e+04 -1.25259e+05 3.15590e+04 -9.36999e+04 Temperature Pressure (bar) Constr. rmsd 3.01877e+02 -3.40686e+01 1.85490e-04 DD step 9014999 load imb.: force 20.1% Step Time Lambda 9015000 180300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08338e+03 1.22500e+04 3.77000e+01 7.09280e+01 -9.15726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44026e+04 -1.51457e+04 -1.25679e+05 3.17751e+04 -9.39038e+04 Temperature Pressure (bar) Constr. rmsd 3.03945e+02 5.14703e+01 1.99337e-04 DD step 9015499 load imb.: force 18.8% Step Time Lambda 9015500 180310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90498e+03 1.23577e+04 3.88656e+01 5.24482e+01 -9.14290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42008e+04 -1.51370e+04 -1.25413e+05 3.17030e+04 -9.37098e+04 Temperature Pressure (bar) Constr. rmsd 3.03255e+02 -3.11459e+01 2.00084e-04 DD step 9015999 load imb.: force 20.5% Step Time Lambda 9016000 180320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92434e+03 1.22384e+04 3.71990e+01 6.20466e+01 -9.10819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43948e+04 -1.52095e+04 -1.25424e+05 3.15252e+04 -9.38990e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 -1.24076e+00 1.90606e-04 DD step 9016499 load imb.: force 20.3% Step Time Lambda 9016500 180330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05475e+03 1.22049e+04 3.14380e+01 7.98263e+01 -9.13188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49803e+04 -1.52936e+04 -1.26222e+05 3.14885e+04 -9.47333e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 -2.82609e+01 1.94692e-04 DD step 9016999 load imb.: force 22.5% Step Time Lambda 9017000 180340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07775e+03 1.21764e+04 3.95097e+01 6.95807e+01 -9.11651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47600e+04 -1.51998e+04 -1.25762e+05 3.10459e+04 -9.47158e+04 Temperature Pressure (bar) Constr. rmsd 2.96969e+02 -9.72167e+00 1.87007e-04 DD step 9017499 load imb.: force 20.4% Step Time Lambda 9017500 180350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21608e+03 1.21233e+04 2.70925e+01 8.90483e+01 -9.13280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49968e+04 -1.52505e+04 -1.26120e+05 3.13903e+04 -9.47296e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 1.21740e+01 1.93451e-04 DD step 9017999 load imb.: force 18.8% Step Time Lambda 9018000 180360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09668e+03 1.22520e+04 2.86468e+01 7.55514e+01 -9.13917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48578e+04 -1.53142e+04 -1.26111e+05 3.17312e+04 -9.43796e+04 Temperature Pressure (bar) Constr. rmsd 3.03524e+02 -9.92802e+01 1.91674e-04 DD step 9018499 load imb.: force 23.7% Step Time Lambda 9018500 180370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02433e+03 1.21910e+04 4.71938e+01 4.00707e+01 -9.09255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47960e+04 -1.51674e+04 -1.25586e+05 3.15337e+04 -9.40526e+04 Temperature Pressure (bar) Constr. rmsd 3.01635e+02 3.39019e+01 2.00300e-04 DD step 9018999 load imb.: force 19.8% Step Time Lambda 9019000 180380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17134e+03 1.21732e+04 2.91735e+01 8.50570e+01 -9.09506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44877e+04 -1.51995e+04 -1.25179e+05 3.15954e+04 -9.35836e+04 Temperature Pressure (bar) Constr. rmsd 3.02226e+02 2.05811e+01 2.02647e-04 DD step 9019499 load imb.: force 23.1% Step Time Lambda 9019500 180390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92423e+03 1.21110e+04 2.94753e+01 4.38232e+01 -9.11472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45022e+04 -1.51685e+04 -1.25709e+05 3.16699e+04 -9.40394e+04 Temperature Pressure (bar) Constr. rmsd 3.02938e+02 7.96288e+01 1.95433e-04 DD step 9019999 load imb.: force 22.3% Step Time Lambda 9020000 180400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01591e+03 1.23611e+04 4.31589e+01 5.95533e+01 -9.13396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51066e+04 -1.53693e+04 -1.26336e+05 3.12665e+04 -9.50692e+04 Temperature Pressure (bar) Constr. rmsd 2.99079e+02 -7.75792e+01 1.99859e-04 DD step 9020499 load imb.: force 18.8% Step Time Lambda 9020500 180410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91515e+03 1.22336e+04 2.29550e+01 8.94099e+01 -9.11123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48816e+04 -1.52430e+04 -1.25976e+05 3.15222e+04 -9.44537e+04 Temperature Pressure (bar) Constr. rmsd 3.01525e+02 3.21101e+01 1.87754e-04 DD step 9020999 load imb.: force 21.0% Step Time Lambda 9021000 180420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98183e+03 1.23845e+04 3.91876e+01 5.20913e+01 -9.08758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54182e+04 -1.53947e+04 -1.26231e+05 3.14399e+04 -9.47912e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 4.55808e+01 1.94761e-04 DD step 9021499 load imb.: force 20.5% Step Time Lambda 9021500 180430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93117e+03 1.22159e+04 6.97000e+01 6.48305e+01 -9.11987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42614e+04 -1.51990e+04 -1.25378e+05 3.16092e+04 -9.37683e+04 Temperature Pressure (bar) Constr. rmsd 3.02358e+02 -1.17420e+02 2.01185e-04 DD step 9021999 load imb.: force 20.1% Step Time Lambda 9022000 180440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14245e+03 1.22603e+04 3.62237e+01 6.00465e+01 -9.07398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50591e+04 -1.52017e+04 -1.25502e+05 3.13993e+04 -9.41022e+04 Temperature Pressure (bar) Constr. rmsd 3.00350e+02 2.94186e+01 1.93656e-04 DD step 9022499 load imb.: force 17.7% Step Time Lambda 9022500 180450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93262e+03 1.21139e+04 1.85453e+01 6.67220e+01 -9.02245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51439e+04 -1.51868e+04 -1.25423e+05 3.18187e+04 -9.36047e+04 Temperature Pressure (bar) Constr. rmsd 3.04362e+02 4.98061e+01 2.01646e-04 DD step 9022999 load imb.: force 19.1% Step Time Lambda 9023000 180460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02969e+03 1.22088e+04 2.52465e+01 6.72608e+01 -9.15168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45256e+04 -1.52792e+04 -1.25991e+05 3.09556e+04 -9.50350e+04 Temperature Pressure (bar) Constr. rmsd 2.96105e+02 -1.04551e+01 1.95667e-04 DD step 9023499 load imb.: force 19.8% Step Time Lambda 9023500 180470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06227e+03 1.20955e+04 2.68365e+01 6.21405e+01 -9.12699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50427e+04 -1.53785e+04 -1.26444e+05 3.18996e+04 -9.45446e+04 Temperature Pressure (bar) Constr. rmsd 3.05136e+02 -9.91798e+01 2.08089e-04 DD step 9023999 load imb.: force 23.8% Step Time Lambda 9024000 180480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08354e+03 1.25796e+04 3.29033e+01 5.82477e+01 -9.10268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52002e+04 -1.52326e+04 -1.25705e+05 3.14378e+04 -9.42675e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 1.29427e+02 2.03084e-04 DD step 9024499 load imb.: force 19.8% Step Time Lambda 9024500 180490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14039e+03 1.21412e+04 3.11843e+01 6.11044e+01 -9.12823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56090e+04 -1.52413e+04 -1.26759e+05 3.17474e+04 -9.50112e+04 Temperature Pressure (bar) Constr. rmsd 3.03680e+02 7.88532e+01 1.95518e-04 DD step 9024999 load imb.: force 17.2% Step Time Lambda 9025000 180500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00080e+03 1.21039e+04 1.80594e+01 7.52947e+01 -9.10218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44505e+04 -1.50946e+04 -1.25369e+05 3.17448e+04 -9.36240e+04 Temperature Pressure (bar) Constr. rmsd 3.03655e+02 -5.80242e+01 1.99732e-04 DD step 9025499 load imb.: force 19.7% Step Time Lambda 9025500 180510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15464e+03 1.22832e+04 4.42024e+01 5.32320e+01 -9.09157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51090e+04 -1.53291e+04 -1.25819e+05 3.12286e+04 -9.45899e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 3.36598e+01 2.02934e-04 DD step 9025999 load imb.: force 22.1% Step Time Lambda 9026000 180520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13876e+03 1.21174e+04 3.28874e+01 4.24445e+01 -9.09818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49923e+04 -1.53039e+04 -1.25947e+05 3.20036e+04 -9.39429e+04 Temperature Pressure (bar) Constr. rmsd 3.06130e+02 3.06557e+01 2.00022e-04 DD step 9026499 load imb.: force 19.9% Step Time Lambda 9026500 180530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17679e+03 1.21657e+04 2.06796e+01 6.46834e+01 -9.07115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50295e+04 -1.54486e+04 -1.25762e+05 3.14120e+04 -9.43497e+04 Temperature Pressure (bar) Constr. rmsd 3.00471e+02 -3.20788e+01 2.02233e-04 DD step 9026999 load imb.: force 21.5% Step Time Lambda 9027000 180540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87446e+03 1.22048e+04 2.91842e+01 7.43066e+01 -9.08604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48123e+04 -1.52487e+04 -1.25739e+05 3.12108e+04 -9.45278e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 -4.10044e+01 2.07668e-04 DD step 9027499 load imb.: force 20.5% Step Time Lambda 9027500 180550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87205e+03 1.21204e+04 3.58909e+01 4.81442e+01 -9.12959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51307e+04 -1.52924e+04 -1.26643e+05 3.17150e+04 -9.49275e+04 Temperature Pressure (bar) Constr. rmsd 3.03369e+02 1.31472e+01 2.05525e-04 DD step 9027999 load imb.: force 19.0% Step Time Lambda 9028000 180560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96246e+03 1.23296e+04 4.62755e+01 6.00777e+01 -9.04772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50372e+04 -1.52291e+04 -1.25345e+05 3.10148e+04 -9.43303e+04 Temperature Pressure (bar) Constr. rmsd 2.96672e+02 -8.68759e+00 1.92557e-04 DD step 9028499 load imb.: force 23.3% Step Time Lambda 9028500 180570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09396e+03 1.22160e+04 4.79811e+01 7.36299e+01 -9.10310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51151e+04 -1.54612e+04 -1.26176e+05 3.10484e+04 -9.51273e+04 Temperature Pressure (bar) Constr. rmsd 2.96993e+02 -5.21956e+01 1.94288e-04 DD step 9028999 load imb.: force 19.5% Step Time Lambda 9029000 180580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27624e+03 1.23721e+04 4.95272e+01 5.71475e+01 -9.10340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55483e+04 -1.55431e+04 -1.26370e+05 3.13358e+04 -9.50346e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 2.18129e+01 1.93115e-04 DD step 9029499 load imb.: force 18.1% Step Time Lambda 9029500 180590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12574e+03 1.23313e+04 2.35116e+01 7.33962e+01 -9.16065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47640e+04 -1.52978e+04 -1.26114e+05 3.12036e+04 -9.49107e+04 Temperature Pressure (bar) Constr. rmsd 2.98477e+02 8.36333e+01 2.01642e-04 DD step 9029999 load imb.: force 16.5% Step Time Lambda 9030000 180600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33938e+03 1.21636e+04 3.88556e+01 5.09502e+01 -9.15868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48975e+04 -1.52137e+04 -1.26105e+05 3.18411e+04 -9.42640e+04 Temperature Pressure (bar) Constr. rmsd 3.04576e+02 -6.96052e+01 1.89090e-04 DD step 9030499 load imb.: force 18.8% Step Time Lambda 9030500 180610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17689e+03 1.22432e+04 2.70052e+01 7.47325e+01 -9.05314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48779e+04 -1.52440e+04 -1.25132e+05 3.13115e+04 -9.38200e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 5.96514e+01 2.10307e-04 DD step 9030999 load imb.: force 19.7% Step Time Lambda 9031000 180620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90237e+03 1.21550e+04 3.99823e+01 5.86200e+01 -9.16588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42801e+04 -1.50794e+04 -1.25862e+05 3.11096e+04 -9.47528e+04 Temperature Pressure (bar) Constr. rmsd 2.97578e+02 3.67666e+01 1.92160e-04 DD step 9031499 load imb.: force 20.5% Step Time Lambda 9031500 180630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09020e+03 1.23021e+04 3.04535e+01 7.16481e+01 -9.05094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51204e+04 -1.54056e+04 -1.25541e+05 3.20860e+04 -9.34549e+04 Temperature Pressure (bar) Constr. rmsd 3.06919e+02 -9.71663e+01 1.91317e-04 DD step 9031999 load imb.: force 20.5% Step Time Lambda 9032000 180640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02092e+03 1.23830e+04 3.46820e+01 9.08583e+01 -9.13975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49787e+04 -1.53897e+04 -1.26236e+05 3.13298e+04 -9.49066e+04 Temperature Pressure (bar) Constr. rmsd 2.99685e+02 -2.06144e+01 1.92975e-04 DD step 9032499 load imb.: force 20.4% Step Time Lambda 9032500 180650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19505e+03 1.22951e+04 2.93527e+01 6.26536e+01 -9.14527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50808e+04 -1.52490e+04 -1.26200e+05 3.14491e+04 -9.47512e+04 Temperature Pressure (bar) Constr. rmsd 3.00826e+02 2.62630e+01 1.95828e-04 DD step 9032999 load imb.: force 18.9% Step Time Lambda 9033000 180660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18803e+03 1.23904e+04 2.55667e+01 6.32182e+01 -9.08801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54533e+04 -1.54406e+04 -1.26107e+05 3.14000e+04 -9.47067e+04 Temperature Pressure (bar) Constr. rmsd 3.00356e+02 -2.31808e+01 2.02388e-04 DD step 9033499 load imb.: force 20.8% Step Time Lambda 9033500 180670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07080e+03 1.22923e+04 1.94549e+01 5.63043e+01 -9.10263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51095e+04 -1.52650e+04 -1.25962e+05 3.13897e+04 -9.45722e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 -2.29003e-01 2.01889e-04 DD step 9033999 load imb.: force 20.4% Step Time Lambda 9034000 180680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09969e+03 1.24082e+04 3.07319e+01 6.13378e+01 -9.10536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52501e+04 -1.54656e+04 -1.26169e+05 3.14658e+04 -9.47035e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 -8.68584e+01 1.88716e-04 DD step 9034499 load imb.: force 22.4% Step Time Lambda 9034500 180690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11258e+03 1.21536e+04 1.97922e+01 5.05160e+01 -9.12910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49079e+04 -1.52868e+04 -1.26149e+05 3.16499e+04 -9.44994e+04 Temperature Pressure (bar) Constr. rmsd 3.02747e+02 3.47924e+01 2.01628e-04 DD step 9034999 load imb.: force 16.6% Step Time Lambda 9035000 180700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15270e+03 1.24356e+04 4.21190e+01 7.46330e+01 -9.06620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54126e+04 -1.53518e+04 -1.25721e+05 3.15002e+04 -9.42210e+04 Temperature Pressure (bar) Constr. rmsd 3.01315e+02 7.47238e+00 2.04678e-04 DD step 9035499 load imb.: force 22.2% Step Time Lambda 9035500 180710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98689e+03 1.20443e+04 2.03154e+01 4.53388e+01 -9.15385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49293e+04 -1.50784e+04 -1.26449e+05 3.09893e+04 -9.54601e+04 Temperature Pressure (bar) Constr. rmsd 2.96427e+02 1.16048e+02 1.85674e-04 DD step 9035999 load imb.: force 21.4% Step Time Lambda 9036000 180720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07808e+03 1.21241e+04 2.65817e+01 5.92156e+01 -9.13098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47418e+04 -1.52836e+04 -1.26047e+05 3.16951e+04 -9.43519e+04 Temperature Pressure (bar) Constr. rmsd 3.03180e+02 -4.94808e+01 1.98798e-04 DD step 9036499 load imb.: force 19.1% Step Time Lambda 9036500 180730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12511e+03 1.21036e+04 1.22324e+01 5.04156e+01 -9.14726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42820e+04 -1.52140e+04 -1.25677e+05 3.14687e+04 -9.42086e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 2.56702e+01 2.01796e-04 DD step 9036999 load imb.: force 17.1% Step Time Lambda 9037000 180740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86063e+03 1.24217e+04 1.87431e+01 7.85125e+01 -9.11664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48083e+04 -1.53634e+04 -1.25959e+05 3.13785e+04 -9.45801e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 -1.48807e+01 2.05935e-04 DD step 9037499 load imb.: force 19.8% Step Time Lambda 9037500 180750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90787e+03 1.22944e+04 2.80150e+01 5.96059e+01 -9.05982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49000e+04 -1.53666e+04 -1.25575e+05 3.14800e+04 -9.40949e+04 Temperature Pressure (bar) Constr. rmsd 3.01122e+02 2.78309e+00 1.89281e-04 DD step 9037999 load imb.: force 21.7% Step Time Lambda 9038000 180760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12898e+03 1.22304e+04 1.88818e+01 4.60168e+01 -9.04719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50521e+04 -1.53041e+04 -1.25404e+05 3.13382e+04 -9.40658e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 -9.97565e+01 2.06519e-04 DD step 9038499 load imb.: force 25.4% Step Time Lambda 9038500 180770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90804e+03 1.21682e+04 2.43333e+01 7.63359e+01 -9.09863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44225e+04 -1.52387e+04 -1.25471e+05 3.10279e+04 -9.44426e+04 Temperature Pressure (bar) Constr. rmsd 2.96797e+02 -1.54121e+01 1.89767e-04 DD step 9038999 load imb.: force 20.9% Step Time Lambda 9039000 180780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02184e+03 1.23351e+04 3.78185e+01 6.25202e+01 -9.10440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52795e+04 -1.53282e+04 -1.26195e+05 3.13333e+04 -9.48612e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 -9.74528e+01 1.98473e-04 DD step 9039499 load imb.: force 18.9% Step Time Lambda 9039500 180790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98521e+03 1.22825e+04 3.46053e+01 5.40688e+01 -9.14481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46105e+04 -1.53429e+04 -1.26045e+05 3.11689e+04 -9.48762e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 4.04021e+01 1.81257e-04 DD step 9039999 load imb.: force 17.2% Step Time Lambda 9040000 180800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21786e+03 1.21939e+04 3.55514e+01 5.27735e+01 -9.08833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49524e+04 -1.52264e+04 -1.25562e+05 3.11644e+04 -9.43975e+04 Temperature Pressure (bar) Constr. rmsd 2.98103e+02 -4.31188e+01 2.04025e-04 DD step 9040499 load imb.: force 20.2% Step Time Lambda 9040500 180810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04291e+03 1.23585e+04 4.30200e+01 5.30264e+01 -9.08596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47443e+04 -1.51444e+04 -1.25251e+05 3.13929e+04 -9.38579e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 -2.58269e+01 2.02418e-04 DD step 9040999 load imb.: force 21.6% Step Time Lambda 9041000 180820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02347e+03 1.23187e+04 2.66503e+01 5.39100e+01 -9.13307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40256e+04 -1.53224e+04 -1.25256e+05 3.15823e+04 -9.36736e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 -6.80526e+01 1.98005e-04 DD step 9041499 load imb.: force 20.6% Step Time Lambda 9041500 180830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96200e+03 1.22508e+04 2.39948e+01 5.35735e+01 -9.10839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47516e+04 -1.53349e+04 -1.25880e+05 3.15253e+04 -9.43548e+04 Temperature Pressure (bar) Constr. rmsd 3.01555e+02 1.29343e+01 1.99252e-04 DD step 9041999 load imb.: force 20.4% Step Time Lambda 9042000 180840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15265e+03 1.23626e+04 4.62890e+01 5.28803e+01 -9.09730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54875e+04 -1.55562e+04 -1.26402e+05 3.15640e+04 -9.48382e+04 Temperature Pressure (bar) Constr. rmsd 3.01925e+02 1.94704e+01 1.91243e-04 DD step 9042499 load imb.: force 19.6% Step Time Lambda 9042500 180850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10218e+03 1.22316e+04 3.03485e+01 7.52598e+01 -9.17122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47265e+04 -1.52085e+04 -1.26208e+05 3.11166e+04 -9.50912e+04 Temperature Pressure (bar) Constr. rmsd 2.97645e+02 -3.46033e+01 1.91404e-04 DD step 9042999 load imb.: force 21.5% Step Time Lambda 9043000 180860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08519e+03 1.25136e+04 2.96286e+01 5.72043e+01 -9.13388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57485e+04 -1.54092e+04 -1.26811e+05 3.11438e+04 -9.56672e+04 Temperature Pressure (bar) Constr. rmsd 2.97905e+02 -4.47459e+01 1.94639e-04 DD step 9043499 load imb.: force 23.2% Step Time Lambda 9043500 180870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91918e+03 1.23187e+04 3.34293e+01 7.08605e+01 -9.13343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53102e+04 -1.53598e+04 -1.26662e+05 3.10388e+04 -9.56233e+04 Temperature Pressure (bar) Constr. rmsd 2.96902e+02 -4.82236e+01 1.93499e-04 DD step 9043999 load imb.: force 19.9% Step Time Lambda 9044000 180880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04094e+03 1.22765e+04 3.26471e+01 4.68064e+01 -9.11637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53612e+04 -1.53450e+04 -1.26473e+05 3.11315e+04 -9.53415e+04 Temperature Pressure (bar) Constr. rmsd 2.97788e+02 4.23946e+01 1.88378e-04 DD step 9044499 load imb.: force 25.0% Step Time Lambda 9044500 180890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97768e+03 1.21807e+04 3.92675e+01 4.90108e+01 -9.15687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45105e+04 -1.51553e+04 -1.25988e+05 3.10979e+04 -9.48899e+04 Temperature Pressure (bar) Constr. rmsd 2.97466e+02 -2.38923e+01 1.85756e-04 DD step 9044999 load imb.: force 20.7% Step Time Lambda 9045000 180900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19902e+03 1.23743e+04 3.60744e+01 5.14516e+01 -9.13211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49592e+04 -1.54178e+04 -1.26037e+05 3.13278e+04 -9.47094e+04 Temperature Pressure (bar) Constr. rmsd 2.99666e+02 4.34745e+01 1.98297e-04 DD step 9045499 load imb.: force 19.6% Step Time Lambda 9045500 180910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98581e+03 1.23979e+04 2.66057e+01 5.41727e+01 -9.11774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47205e+04 -1.53680e+04 -1.25801e+05 3.15494e+04 -9.42520e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 -3.76455e+01 1.87706e-04 DD step 9045999 load imb.: force 21.7% Step Time Lambda 9046000 180920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83849e+03 1.22843e+04 2.23092e+01 5.39871e+01 -9.07901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47232e+04 -1.52053e+04 -1.25520e+05 3.08616e+04 -9.46580e+04 Temperature Pressure (bar) Constr. rmsd 2.95206e+02 -4.01783e+01 1.82985e-04 DD step 9046499 load imb.: force 19.8% Step Time Lambda 9046500 180930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08105e+03 1.23516e+04 2.92934e+01 7.57124e+01 -9.13461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44195e+04 -1.53115e+04 -1.25539e+05 3.13799e+04 -9.41596e+04 Temperature Pressure (bar) Constr. rmsd 3.00164e+02 -6.37616e+01 1.95642e-04 DD step 9046999 load imb.: force 18.4% Step Time Lambda 9047000 180940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94413e+03 1.23462e+04 4.58638e+01 3.74232e+01 -9.17703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46764e+04 -1.52360e+04 -1.26309e+05 3.12288e+04 -9.50803e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 -4.19397e+01 1.82031e-04 DD step 9047499 load imb.: force 21.2% Step Time Lambda 9047500 180950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02725e+03 1.23601e+04 2.80622e+01 4.04956e+01 -9.17431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52534e+04 -1.54075e+04 -1.26948e+05 3.10145e+04 -9.59335e+04 Temperature Pressure (bar) Constr. rmsd 2.96669e+02 -1.52042e+02 1.82282e-04 DD step 9047999 load imb.: force 22.7% Step Time Lambda 9048000 180960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24829e+03 1.22379e+04 2.11190e+01 5.80656e+01 -9.10371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49563e+04 -1.51580e+04 -1.25586e+05 3.15529e+04 -9.40331e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 9.47693e+01 1.96915e-04 DD step 9048499 load imb.: force 17.6% Step Time Lambda 9048500 180970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05545e+03 1.23913e+04 2.61204e+01 6.82253e+01 -9.08925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50482e+04 -1.52953e+04 -1.25695e+05 3.18086e+04 -9.38863e+04 Temperature Pressure (bar) Constr. rmsd 3.04265e+02 2.15591e+01 2.07788e-04 DD step 9048999 load imb.: force 18.5% Step Time Lambda 9049000 180980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09241e+03 1.20751e+04 2.81806e+01 5.06803e+01 -9.08399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42702e+04 -1.50473e+04 -1.24911e+05 3.07825e+04 -9.41285e+04 Temperature Pressure (bar) Constr. rmsd 2.94450e+02 -2.39029e+01 1.94467e-04 DD step 9049499 load imb.: force 18.7% Step Time Lambda 9049500 180990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74039e+03 1.22695e+04 1.59188e+01 5.60471e+01 -9.16785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47667e+04 -1.52315e+04 -1.26595e+05 3.18634e+04 -9.47315e+04 Temperature Pressure (bar) Constr. rmsd 3.04789e+02 -6.74639e+01 2.09561e-04 DD step 9049999 load imb.: force 21.0% Step Time Lambda 9050000 181000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32850e+03 1.21948e+04 3.10753e+01 7.28268e+01 -9.10821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42183e+04 -1.52826e+04 -1.24956e+05 3.12123e+04 -9.37435e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 -9.22636e+01 1.99813e-04 DD step 9050499 load imb.: force 18.1% Step Time Lambda 9050500 181010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80837e+03 1.22858e+04 3.17455e+01 5.89874e+01 -9.15019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50645e+04 -1.51308e+04 -1.26512e+05 3.11658e+04 -9.53465e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 8.36631e+00 1.94880e-04 DD step 9050999 load imb.: force 19.8% Step Time Lambda 9051000 181020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13854e+03 1.23453e+04 2.78318e+01 6.03195e+01 -9.13103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48765e+04 -1.54566e+04 -1.26071e+05 3.12783e+04 -9.47932e+04 Temperature Pressure (bar) Constr. rmsd 2.99192e+02 -1.16953e+01 2.00212e-04 DD step 9051499 load imb.: force 21.3% Step Time Lambda 9051500 181030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30106e+03 1.21425e+04 3.64651e+01 5.39716e+01 -9.09706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54075e+04 -1.53539e+04 -1.26198e+05 3.19923e+04 -9.42058e+04 Temperature Pressure (bar) Constr. rmsd 3.06022e+02 1.32479e+02 2.22505e-04 DD step 9051999 load imb.: force 19.9% Step Time Lambda 9052000 181040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13488e+03 1.21746e+04 2.81220e+01 5.26822e+01 -9.12828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44107e+04 -1.54136e+04 -1.25717e+05 3.17452e+04 -9.39716e+04 Temperature Pressure (bar) Constr. rmsd 3.03658e+02 -6.49718e+01 1.95297e-04 DD step 9052499 load imb.: force 24.6% Step Time Lambda 9052500 181050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98094e+03 1.23749e+04 2.17727e+01 3.11973e+01 -9.14066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47585e+04 -1.53321e+04 -1.26088e+05 3.23884e+04 -9.37001e+04 Temperature Pressure (bar) Constr. rmsd 3.09811e+02 -4.42150e+01 2.06961e-04 DD step 9052999 load imb.: force 16.3% Step Time Lambda 9053000 181060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01558e+03 1.21608e+04 3.39229e+01 5.51349e+01 -9.09764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46493e+04 -1.51941e+04 -1.25554e+05 3.13505e+04 -9.42039e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 4.10841e+01 1.92986e-04 DD step 9053499 load imb.: force 17.9% Step Time Lambda 9053500 181070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11236e+03 1.22740e+04 3.40525e+01 4.23299e+01 -9.13918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47652e+04 -1.53296e+04 -1.26024e+05 3.12124e+04 -9.48115e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 -1.40753e+01 1.97880e-04 DD step 9053999 load imb.: force 18.8% Step Time Lambda 9054000 181080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98021e+03 1.20496e+04 2.55739e+01 6.78066e+01 -9.09277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45549e+04 -1.51415e+04 -1.25501e+05 3.16458e+04 -9.38551e+04 Temperature Pressure (bar) Constr. rmsd 3.02708e+02 -6.82728e+00 1.91989e-04 DD step 9054499 load imb.: force 19.6% Step Time Lambda 9054500 181090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05234e+03 1.22489e+04 3.81218e+01 4.86855e+01 -9.13648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46315e+04 -1.53198e+04 -1.25928e+05 3.17607e+04 -9.41673e+04 Temperature Pressure (bar) Constr. rmsd 3.03806e+02 -2.74756e+01 1.97277e-04 DD step 9054999 load imb.: force 21.5% Step Time Lambda 9055000 181100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18138e+03 1.23269e+04 4.33310e+01 7.67736e+01 -9.16094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48716e+04 -1.54230e+04 -1.26276e+05 3.06327e+04 -9.56429e+04 Temperature Pressure (bar) Constr. rmsd 2.93017e+02 4.48253e+00 1.99585e-04 DD step 9055499 load imb.: force 21.0% Step Time Lambda 9055500 181110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91877e+03 1.23421e+04 3.63155e+01 5.77037e+01 -9.16100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48464e+04 -1.52533e+04 -1.26355e+05 3.12015e+04 -9.51532e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 -6.61067e+00 1.96285e-04 DD step 9055999 load imb.: force 18.7% Step Time Lambda 9056000 181120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09135e+03 1.22633e+04 2.18267e+01 7.80692e+01 -9.12474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53609e+04 -1.54076e+04 -1.26561e+05 3.16384e+04 -9.49229e+04 Temperature Pressure (bar) Constr. rmsd 3.02637e+02 4.01496e+00 1.99478e-04 DD step 9056499 load imb.: force 24.0% Step Time Lambda 9056500 181130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18835e+03 1.23984e+04 1.77653e+01 5.60836e+01 -9.14352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48548e+04 -1.53731e+04 -1.26003e+05 3.13973e+04 -9.46053e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 4.87873e+01 2.09176e-04 DD step 9056999 load imb.: force 21.8% Step Time Lambda 9057000 181140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09676e+03 1.21309e+04 5.46967e+01 7.42690e+01 -9.12201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46300e+04 -1.52708e+04 -1.25764e+05 3.08743e+04 -9.48900e+04 Temperature Pressure (bar) Constr. rmsd 2.95328e+02 -1.49227e+02 1.87990e-04 DD step 9057499 load imb.: force 19.5% Step Time Lambda 9057500 181150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10475e+03 1.20432e+04 2.94488e+01 5.13236e+01 -9.13041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40083e+04 -1.52252e+04 -1.25309e+05 3.14421e+04 -9.38668e+04 Temperature Pressure (bar) Constr. rmsd 3.00759e+02 -4.74716e+01 1.99041e-04 DD step 9057999 load imb.: force 18.3% Step Time Lambda 9058000 181160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05042e+03 1.23167e+04 3.38242e+01 7.16658e+01 -9.11124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48900e+04 -1.52969e+04 -1.25827e+05 3.10610e+04 -9.47657e+04 Temperature Pressure (bar) Constr. rmsd 2.97113e+02 -3.57953e+01 1.93514e-04 DD step 9058499 load imb.: force 18.1% Step Time Lambda 9058500 181170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93844e+03 1.21724e+04 3.67737e+01 5.29650e+01 -9.14222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41602e+04 -1.51108e+04 -1.25493e+05 3.11926e+04 -9.43000e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 -9.58707e+01 2.01196e-04 DD step 9058999 load imb.: force 24.6% Step Time Lambda 9059000 181180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01908e+03 1.23228e+04 2.94398e+01 5.09246e+01 -9.11091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49937e+04 -1.53289e+04 -1.26010e+05 3.14929e+04 -9.45166e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 -8.70689e+00 1.93942e-04 DD step 9059499 load imb.: force 17.8% Step Time Lambda 9059500 181190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91176e+03 1.21070e+04 2.95737e+01 6.07066e+01 -9.10821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46832e+04 -1.51710e+04 -1.25827e+05 3.14510e+04 -9.43763e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 3.95859e+01 1.92683e-04 DD step 9059999 load imb.: force 19.9% Step Time Lambda 9060000 181200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75876e+03 1.21096e+04 3.08649e+01 6.29547e+01 -9.03649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47077e+04 -1.51888e+04 -1.25299e+05 3.11570e+04 -9.41422e+04 Temperature Pressure (bar) Constr. rmsd 2.98032e+02 1.20414e+02 1.98420e-04 DD step 9060499 load imb.: force 20.6% Step Time Lambda 9060500 181210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09113e+03 1.21337e+04 3.24258e+01 3.81249e+01 -9.10896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56988e+04 -1.52646e+04 -1.26758e+05 3.11574e+04 -9.56003e+04 Temperature Pressure (bar) Constr. rmsd 2.98035e+02 5.34711e+01 1.97642e-04 DD step 9060999 load imb.: force 17.5% Step Time Lambda 9061000 181220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02101e+03 1.22082e+04 2.06712e+01 6.26630e+01 -9.16413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44632e+04 -1.51947e+04 -1.25987e+05 3.14492e+04 -9.45376e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 -2.65883e+01 1.99824e-04 DD step 9061499 load imb.: force 20.9% Step Time Lambda 9061500 181230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07677e+03 1.22231e+04 2.69704e+01 5.61331e+01 -9.10649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47365e+04 -1.51758e+04 -1.25594e+05 3.10013e+04 -9.45929e+04 Temperature Pressure (bar) Constr. rmsd 2.96542e+02 -7.50972e+01 1.96694e-04 DD step 9061999 load imb.: force 19.2% Step Time Lambda 9062000 181240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01552e+03 1.21721e+04 4.05813e+01 5.02396e+01 -9.11869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44782e+04 -1.51510e+04 -1.25538e+05 3.18384e+04 -9.36993e+04 Temperature Pressure (bar) Constr. rmsd 3.04549e+02 6.30310e+00 2.02017e-04 DD step 9062499 load imb.: force 19.9% Step Time Lambda 9062500 181250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05569e+03 1.21315e+04 4.06698e+01 7.13586e+01 -9.12762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42708e+04 -1.52553e+04 -1.25503e+05 3.12524e+04 -9.42506e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 1.08877e+01 1.84939e-04 DD step 9062999 load imb.: force 16.8% Step Time Lambda 9063000 181260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94309e+03 1.23636e+04 3.36455e+01 7.22036e+01 -9.14727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51637e+04 -1.52118e+04 -1.26436e+05 3.13542e+04 -9.50815e+04 Temperature Pressure (bar) Constr. rmsd 2.99918e+02 3.79496e+01 1.98694e-04 DD step 9063499 load imb.: force 20.0% Step Time Lambda 9063500 181270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11689e+03 1.22427e+04 2.65317e+01 5.05680e+01 -9.09023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50223e+04 -1.52588e+04 -1.25747e+05 3.12530e+04 -9.44938e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 7.42308e+01 2.05913e-04 DD step 9063999 load imb.: force 21.2% Step Time Lambda 9064000 181280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93710e+03 1.21629e+04 2.45607e+01 6.53387e+01 -9.07672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50250e+04 -1.52713e+04 -1.25874e+05 3.14488e+04 -9.44248e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 -3.20279e+01 2.01896e-04 DD step 9064499 load imb.: force 21.0% Step Time Lambda 9064500 181290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04244e+03 1.22298e+04 2.89991e+01 6.19503e+01 -9.06961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48240e+04 -1.52404e+04 -1.25397e+05 3.11272e+04 -9.42700e+04 Temperature Pressure (bar) Constr. rmsd 2.97747e+02 -3.90807e+01 1.82932e-04 DD step 9064999 load imb.: force 20.2% Step Time Lambda 9065000 181300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05683e+03 1.19803e+04 2.65989e+01 3.78820e+01 -9.11600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46953e+04 -1.51711e+04 -1.25925e+05 3.10285e+04 -9.48964e+04 Temperature Pressure (bar) Constr. rmsd 2.96803e+02 -3.33282e+00 1.81359e-04 DD step 9065499 load imb.: force 20.9% Step Time Lambda 9065500 181310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96569e+03 1.21101e+04 3.03383e+01 5.98840e+01 -9.11291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45262e+04 -1.52796e+04 -1.25769e+05 3.18210e+04 -9.39479e+04 Temperature Pressure (bar) Constr. rmsd 3.04384e+02 3.58505e+01 2.09020e-04 DD step 9065999 load imb.: force 19.6% Step Time Lambda 9066000 181320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79167e+03 1.22366e+04 1.74413e+01 7.56165e+01 -9.13550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49604e+04 -1.53087e+04 -1.26503e+05 3.14059e+04 -9.50969e+04 Temperature Pressure (bar) Constr. rmsd 3.00413e+02 1.82187e+01 1.96397e-04 DD step 9066499 load imb.: force 20.5% Step Time Lambda 9066500 181330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03264e+03 1.24925e+04 4.94726e+01 3.80237e+01 -9.13295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52200e+04 -1.53700e+04 -1.26307e+05 3.18842e+04 -9.44226e+04 Temperature Pressure (bar) Constr. rmsd 3.04988e+02 -8.15672e+01 2.19245e-04 DD step 9066999 load imb.: force 18.4% Step Time Lambda 9067000 181340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09068e+03 1.22913e+04 3.30672e+01 8.47619e+01 -9.09522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48120e+04 -1.52070e+04 -1.25471e+05 3.24067e+04 -9.30646e+04 Temperature Pressure (bar) Constr. rmsd 3.09986e+02 6.77818e+01 2.05559e-04 DD step 9067499 load imb.: force 18.3% Step Time Lambda 9067500 181350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96988e+03 1.22682e+04 2.15129e+01 4.06464e+01 -9.11616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49220e+04 -1.52360e+04 -1.26019e+05 3.13692e+04 -9.46502e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 -3.38207e+01 1.91306e-04 DD step 9067999 load imb.: force 19.8% Step Time Lambda 9068000 181360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09135e+03 1.22853e+04 4.09643e+01 6.64854e+01 -9.12477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48899e+04 -1.52864e+04 -1.25940e+05 3.12412e+04 -9.46987e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 1.90809e+01 2.00250e-04 DD step 9068499 load imb.: force 20.2% Step Time Lambda 9068500 181370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03571e+03 1.23984e+04 2.58699e+01 4.75776e+01 -9.09681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52937e+04 -1.52613e+04 -1.26016e+05 3.06272e+04 -9.53884e+04 Temperature Pressure (bar) Constr. rmsd 2.92964e+02 -3.36796e+01 1.95347e-04 DD step 9068999 load imb.: force 21.7% Step Time Lambda 9069000 181380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14841e+03 1.21524e+04 3.26288e+01 6.40293e+01 -9.11443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47503e+04 -1.51873e+04 -1.25684e+05 3.11831e+04 -9.45014e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 -3.24402e+01 1.98421e-04 DD step 9069499 load imb.: force 20.5% Step Time Lambda 9069500 181390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02539e+03 1.23315e+04 2.50408e+01 4.43181e+01 -9.09464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46781e+04 -1.52959e+04 -1.25494e+05 3.15214e+04 -9.39727e+04 Temperature Pressure (bar) Constr. rmsd 3.01518e+02 -7.42670e+01 1.92372e-04 DD step 9069999 load imb.: force 20.9% Step Time Lambda 9070000 181400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09472e+03 1.21484e+04 3.95956e+01 6.74914e+01 -9.17302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42684e+04 -1.51404e+04 -1.25789e+05 3.11075e+04 -9.46813e+04 Temperature Pressure (bar) Constr. rmsd 2.97559e+02 5.84014e+01 2.01829e-04 DD step 9070499 load imb.: force 18.5% Step Time Lambda 9070500 181410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01133e+03 1.22846e+04 2.77340e+01 8.31345e+01 -9.09865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52477e+04 -1.52763e+04 -1.26104e+05 3.07631e+04 -9.53407e+04 Temperature Pressure (bar) Constr. rmsd 2.94264e+02 6.30700e+01 1.81827e-04 DD step 9070999 load imb.: force 19.7% Step Time Lambda 9071000 181420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03766e+03 1.21783e+04 2.74169e+01 7.06489e+01 -9.08357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53492e+04 -1.53765e+04 -1.26247e+05 3.14527e+04 -9.47947e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 -1.45855e+01 1.97963e-04 DD step 9071499 load imb.: force 22.0% Step Time Lambda 9071500 181430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20543e+03 1.23462e+04 2.52443e+01 5.39945e+01 -9.11684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42563e+04 -1.53937e+04 -1.25188e+05 3.13867e+04 -9.38008e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 7.09243e+01 1.93905e-04 DD step 9071999 load imb.: force 19.6% Step Time Lambda 9072000 181440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03225e+03 1.22353e+04 2.04320e+01 5.09256e+01 -9.09177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47782e+04 -1.53528e+04 -1.25710e+05 3.17622e+04 -9.39477e+04 Temperature Pressure (bar) Constr. rmsd 3.03821e+02 1.11939e+02 2.02313e-04 DD step 9072499 load imb.: force 18.1% Step Time Lambda 9072500 181450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22187e+03 1.23877e+04 4.37582e+01 6.43848e+01 -9.05935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47414e+04 -1.52445e+04 -1.24862e+05 3.13334e+04 -9.35284e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 -6.58615e+01 1.86108e-04 DD step 9072999 load imb.: force 21.3% Step Time Lambda 9073000 181460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11403e+03 1.23772e+04 2.47435e+01 5.27652e+01 -9.16120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48370e+04 -1.53594e+04 -1.26240e+05 3.17242e+04 -9.45155e+04 Temperature Pressure (bar) Constr. rmsd 3.03458e+02 3.37585e+01 1.87368e-04 DD step 9073499 load imb.: force 22.7% Step Time Lambda 9073500 181470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06663e+03 1.24103e+04 3.85533e+01 6.38491e+01 -9.09600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50569e+04 -1.54830e+04 -1.25921e+05 3.14405e+04 -9.44801e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 7.83927e+01 1.94371e-04 DD step 9073999 load imb.: force 23.0% Step Time Lambda 9074000 181480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08599e+03 1.23237e+04 1.91583e+01 5.73619e+01 -9.11342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47058e+04 -1.54078e+04 -1.25762e+05 3.13075e+04 -9.44540e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 6.25806e+01 2.03798e-04 DD step 9074499 load imb.: force 23.8% Step Time Lambda 9074500 181490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93507e+03 1.22537e+04 2.64538e+01 6.41395e+01 -9.09563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47837e+04 -1.52737e+04 -1.25734e+05 3.12882e+04 -9.44461e+04 Temperature Pressure (bar) Constr. rmsd 2.99287e+02 -1.91712e+01 2.01736e-04 DD step 9074999 load imb.: force 19.7% Step Time Lambda 9075000 181500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07784e+03 1.24475e+04 3.16870e+01 5.57097e+01 -9.13699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55341e+04 -1.54938e+04 -1.26785e+05 3.16947e+04 -9.50902e+04 Temperature Pressure (bar) Constr. rmsd 3.03175e+02 1.67195e+02 2.03093e-04 DD step 9075499 load imb.: force 23.5% Step Time Lambda 9075500 181510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13354e+03 1.23233e+04 2.35021e+01 6.90029e+01 -9.14566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47011e+04 -1.53211e+04 -1.25929e+05 3.11093e+04 -9.48202e+04 Temperature Pressure (bar) Constr. rmsd 2.97576e+02 -1.27789e+01 1.94112e-04 DD step 9075999 load imb.: force 20.8% Step Time Lambda 9076000 181520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96617e+03 1.21955e+04 2.51613e+01 5.87058e+01 -9.10884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47756e+04 -1.51142e+04 -1.25733e+05 3.15541e+04 -9.41785e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 1.83125e+01 2.05717e-04 DD step 9076499 load imb.: force 19.3% Step Time Lambda 9076500 181530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00149e+03 1.22621e+04 3.61949e+01 7.38983e+01 -9.07874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48410e+04 -1.51826e+04 -1.25437e+05 3.17055e+04 -9.37318e+04 Temperature Pressure (bar) Constr. rmsd 3.03279e+02 -5.99904e+01 2.01448e-04 DD step 9076999 load imb.: force 20.2% Step Time Lambda 9077000 181540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03892e+03 1.23045e+04 4.59851e+01 5.59783e+01 -9.12969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46410e+04 -1.52194e+04 -1.25712e+05 3.17517e+04 -9.39603e+04 Temperature Pressure (bar) Constr. rmsd 3.03721e+02 1.28111e+00 2.00532e-04 DD step 9077499 load imb.: force 18.8% Step Time Lambda 9077500 181550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98726e+03 1.21770e+04 3.16080e+01 5.18770e+01 -9.15336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47211e+04 -1.51005e+04 -1.26107e+05 3.07285e+04 -9.53789e+04 Temperature Pressure (bar) Constr. rmsd 2.93933e+02 7.29568e+01 1.95523e-04 DD step 9077999 load imb.: force 20.8% Step Time Lambda 9078000 181560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84190e+03 1.23912e+04 2.73925e+01 4.18820e+01 -9.08449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53758e+04 -1.53657e+04 -1.26284e+05 3.12604e+04 -9.50238e+04 Temperature Pressure (bar) Constr. rmsd 2.99021e+02 2.16786e+01 1.88060e-04 DD step 9078499 load imb.: force 19.0% Step Time Lambda 9078500 181570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04977e+03 1.21320e+04 3.01639e+01 6.92869e+01 -9.03515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49946e+04 -1.51618e+04 -1.25227e+05 3.14477e+04 -9.37788e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 1.87468e+00 1.98214e-04 DD step 9078999 load imb.: force 18.6% Step Time Lambda 9079000 181580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08120e+03 1.21172e+04 3.11797e+01 6.68140e+01 -9.10864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49560e+04 -1.52414e+04 -1.25987e+05 3.10330e+04 -9.49543e+04 Temperature Pressure (bar) Constr. rmsd 2.96846e+02 -4.66589e+01 2.02930e-04 DD step 9079499 load imb.: force 20.3% Step Time Lambda 9079500 181590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06656e+03 1.22025e+04 4.19155e+01 4.76133e+01 -9.11504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42746e+04 -1.52292e+04 -1.25296e+05 3.09885e+04 -9.43071e+04 Temperature Pressure (bar) Constr. rmsd 2.96420e+02 -1.56891e+01 2.02336e-04 DD step 9079999 load imb.: force 21.5% Step Time Lambda 9080000 181600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97168e+03 1.24201e+04 2.53191e+01 5.71378e+01 -9.08997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51523e+04 -1.54202e+04 -1.25998e+05 3.10837e+04 -9.49144e+04 Temperature Pressure (bar) Constr. rmsd 2.97330e+02 4.71783e+01 1.90500e-04 DD step 9080499 load imb.: force 21.6% Step Time Lambda 9080500 181610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12837e+03 1.22045e+04 3.87093e+01 7.40695e+01 -9.11196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47963e+04 -1.52995e+04 -1.25770e+05 3.09528e+04 -9.48170e+04 Temperature Pressure (bar) Constr. rmsd 2.96078e+02 1.07693e+01 1.91149e-04 DD step 9080999 load imb.: force 19.3% Step Time Lambda 9081000 181620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92438e+03 1.24655e+04 3.01543e+01 5.54809e+01 -9.11062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54320e+04 -1.52879e+04 -1.26351e+05 3.15247e+04 -9.48259e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 -9.98180e+00 1.89985e-04 DD step 9081499 load imb.: force 19.9% Step Time Lambda 9081500 181630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98133e+03 1.22810e+04 3.32718e+01 6.97622e+01 -9.04266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45226e+04 -1.52999e+04 -1.24884e+05 3.15174e+04 -9.33664e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 -5.03869e+01 1.91315e-04 DD step 9081999 load imb.: force 23.5% Step Time Lambda 9082000 181640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05551e+03 1.21758e+04 3.10867e+01 7.24760e+01 -9.12533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52604e+04 -1.52769e+04 -1.26456e+05 3.13988e+04 -9.50571e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 3.70947e+01 2.01237e-04 DD step 9082499 load imb.: force 22.3% Step Time Lambda 9082500 181650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18965e+03 1.21306e+04 3.15524e+01 9.35473e+01 -9.03398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44578e+04 -1.52498e+04 -1.24602e+05 3.15032e+04 -9.30988e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 1.64279e+01 1.89439e-04 DD step 9082999 load imb.: force 18.1% Step Time Lambda 9083000 181660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06960e+03 1.23488e+04 3.60166e+01 7.22549e+01 -9.11187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52006e+04 -1.53830e+04 -1.26176e+05 3.17911e+04 -9.43845e+04 Temperature Pressure (bar) Constr. rmsd 3.04098e+02 8.40401e+01 1.97432e-04 DD step 9083499 load imb.: force 22.8% Step Time Lambda 9083500 181670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01281e+03 1.21973e+04 2.76319e+01 6.79892e+01 -9.13215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47428e+04 -1.51103e+04 -1.25869e+05 3.13544e+04 -9.45145e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 2.33577e+01 1.93927e-04 DD step 9083999 load imb.: force 17.3% Step Time Lambda 9084000 181680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99529e+03 1.23784e+04 3.63327e+01 7.44790e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42367e+04 -1.51996e+04 -1.25186e+05 3.12206e+04 -9.39650e+04 Temperature Pressure (bar) Constr. rmsd 2.98641e+02 7.10413e+00 1.84905e-04 DD step 9084499 load imb.: force 21.7% Step Time Lambda 9084500 181690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15032e+03 1.21536e+04 4.19376e+01 5.99803e+01 -9.12346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43617e+04 -1.51301e+04 -1.25321e+05 3.11282e+04 -9.41923e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 -7.74278e+00 1.93138e-04 DD step 9084999 load imb.: force 22.0% Step Time Lambda 9085000 181700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03424e+03 1.22597e+04 3.23641e+01 7.89515e+01 -9.15092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42736e+04 -1.52139e+04 -1.25592e+05 3.10670e+04 -9.45245e+04 Temperature Pressure (bar) Constr. rmsd 2.97171e+02 6.96066e+01 1.85738e-04 DD step 9085499 load imb.: force 19.6% Step Time Lambda 9085500 181710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00311e+03 1.24672e+04 4.25429e+01 4.20320e+01 -9.12155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45942e+04 -1.53060e+04 -1.25561e+05 3.14502e+04 -9.41105e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 -2.27083e+01 2.02612e-04 DD step 9085999 load imb.: force 19.0% Step Time Lambda 9086000 181720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06876e+03 1.23012e+04 3.36694e+01 6.71409e+01 -9.15189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44427e+04 -1.52669e+04 -1.25758e+05 3.17233e+04 -9.40344e+04 Temperature Pressure (bar) Constr. rmsd 3.03449e+02 -9.46506e+01 2.13466e-04 DD step 9086499 load imb.: force 21.3% Step Time Lambda 9086500 181730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86520e+03 1.23092e+04 3.12876e+01 7.38991e+01 -9.10563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50733e+04 -1.51524e+04 -1.26002e+05 3.08077e+04 -9.51947e+04 Temperature Pressure (bar) Constr. rmsd 2.94690e+02 1.06367e+02 1.97780e-04 DD step 9086999 load imb.: force 19.6% Step Time Lambda 9087000 181740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03349e+03 1.20671e+04 5.63978e+01 9.06723e+01 -9.11370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48305e+04 -1.52637e+04 -1.25984e+05 3.13719e+04 -9.46117e+04 Temperature Pressure (bar) Constr. rmsd 3.00087e+02 -8.96993e+00 1.98135e-04 DD step 9087499 load imb.: force 18.4% Step Time Lambda 9087500 181750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77824e+03 1.22821e+04 4.87677e+01 4.98133e+01 -9.12214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50846e+04 -1.51057e+04 -1.26253e+05 3.15183e+04 -9.47345e+04 Temperature Pressure (bar) Constr. rmsd 3.01488e+02 7.59011e+00 1.93047e-04 DD step 9087999 load imb.: force 19.1% Step Time Lambda 9088000 181760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09840e+03 1.22028e+04 3.17719e+01 6.49153e+01 -9.15269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46310e+04 -1.51696e+04 -1.25930e+05 3.13177e+04 -9.46118e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 -4.16754e+00 1.86006e-04 DD step 9088499 load imb.: force 19.9% Step Time Lambda 9088500 181770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11380e+03 1.21603e+04 2.54751e+01 7.94823e+01 -9.14644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42771e+04 -1.51535e+04 -1.25516e+05 3.13017e+04 -9.42142e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 9.52749e+01 1.92512e-04 DD step 9088999 load imb.: force 18.3% Step Time Lambda 9089000 181780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95635e+03 1.20402e+04 1.60867e+01 6.53860e+01 -9.10978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44155e+04 -1.51341e+04 -1.25569e+05 3.14742e+04 -9.40953e+04 Temperature Pressure (bar) Constr. rmsd 3.01066e+02 -1.60453e+01 1.95878e-04 DD step 9089499 load imb.: force 19.2% Step Time Lambda 9089500 181790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03299e+03 1.21806e+04 3.06388e+01 7.39942e+01 -9.11195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45067e+04 -1.52432e+04 -1.25551e+05 3.15309e+04 -9.40203e+04 Temperature Pressure (bar) Constr. rmsd 3.01609e+02 -1.07220e+02 2.03956e-04 DD step 9089999 load imb.: force 21.0% Step Time Lambda 9090000 181800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27460e+03 1.23501e+04 2.80862e+01 7.65211e+01 -9.12565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50226e+04 -1.54618e+04 -1.26012e+05 3.14706e+04 -9.45410e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 6.59361e+00 1.94763e-04 DD step 9090499 load imb.: force 17.7% Step Time Lambda 9090500 181810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97758e+03 1.21738e+04 3.04075e+01 5.46122e+01 -9.06326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42324e+04 -1.51395e+04 -1.24768e+05 3.11290e+04 -9.36390e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 6.58835e+01 1.87760e-04 DD step 9090999 load imb.: force 20.4% Step Time Lambda 9091000 181820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04632e+03 1.25557e+04 2.81768e+01 7.23404e+01 -9.12666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49483e+04 -1.55354e+04 -1.26048e+05 3.14113e+04 -9.46364e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 1.92285e+01 2.07055e-04 DD step 9091499 load imb.: force 21.8% Step Time Lambda 9091500 181830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99879e+03 1.23525e+04 2.68254e+01 5.91560e+01 -9.13895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44961e+04 -1.51482e+04 -1.25597e+05 3.12939e+04 -9.43026e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 -2.08967e+01 1.81055e-04 DD step 9091999 load imb.: force 22.3% Step Time Lambda 9092000 181840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90812e+03 1.22892e+04 4.40731e+01 6.29359e+01 -9.16238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41396e+04 -1.52205e+04 -1.25680e+05 3.18957e+04 -9.37838e+04 Temperature Pressure (bar) Constr. rmsd 3.05098e+02 -6.35766e+01 1.99248e-04 DD step 9092499 load imb.: force 22.3% Step Time Lambda 9092500 181850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95372e+03 1.22236e+04 3.65509e+01 4.92042e+01 -9.09932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52351e+04 -1.51823e+04 -1.26148e+05 3.12836e+04 -9.48641e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 3.25604e+01 2.07367e-04 DD step 9092999 load imb.: force 19.4% Step Time Lambda 9093000 181860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25241e+03 1.23025e+04 3.38228e+01 5.79044e+01 -9.13654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50857e+04 -1.53196e+04 -1.26124e+05 3.14027e+04 -9.47215e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 -2.04795e+01 2.02807e-04 DD step 9093499 load imb.: force 16.5% Step Time Lambda 9093500 181870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21679e+03 1.23496e+04 2.41528e+01 6.43553e+01 -9.11835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46118e+04 -1.52815e+04 -1.25422e+05 3.18037e+04 -9.36180e+04 Temperature Pressure (bar) Constr. rmsd 3.04218e+02 -8.59865e+00 2.13461e-04 DD step 9093999 load imb.: force 23.7% Step Time Lambda 9094000 181880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07317e+03 1.22204e+04 4.05119e+01 6.97165e+01 -9.10078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49190e+04 -1.53515e+04 -1.25875e+05 3.16970e+04 -9.41775e+04 Temperature Pressure (bar) Constr. rmsd 3.03198e+02 -7.64905e+01 1.87818e-04 DD step 9094499 load imb.: force 18.2% Step Time Lambda 9094500 181890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11725e+03 1.23940e+04 3.78227e+01 5.81718e+01 -9.13854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51049e+04 -1.53985e+04 -1.26282e+05 3.13595e+04 -9.49220e+04 Temperature Pressure (bar) Constr. rmsd 2.99969e+02 2.85797e+01 1.88356e-04 DD step 9094999 load imb.: force 21.6% Step Time Lambda 9095000 181900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09285e+03 1.23560e+04 2.65307e+01 6.57349e+01 -9.12001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.53141e+04 -1.25808e+05 3.11904e+04 -9.46177e+04 Temperature Pressure (bar) Constr. rmsd 2.98351e+02 1.94174e+01 2.01501e-04 DD step 9095499 load imb.: force 17.8% Step Time Lambda 9095500 181910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11054e+03 1.23830e+04 3.18209e+01 6.94628e+01 -9.10428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44257e+04 -1.53675e+04 -1.25241e+05 3.14085e+04 -9.38326e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 -4.02668e+01 1.88968e-04 DD step 9095999 load imb.: force 21.6% Step Time Lambda 9096000 181920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96901e+03 1.23256e+04 3.67253e+01 5.62872e+01 -9.11862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47532e+04 -1.52525e+04 -1.25804e+05 3.15923e+04 -9.42121e+04 Temperature Pressure (bar) Constr. rmsd 3.02196e+02 -5.96848e+01 1.94429e-04 DD step 9096499 load imb.: force 21.5% Step Time Lambda 9096500 181930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07080e+03 1.20690e+04 2.68101e+01 4.87646e+01 -9.15755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44814e+04 -1.52146e+04 -1.26056e+05 3.12876e+04 -9.47685e+04 Temperature Pressure (bar) Constr. rmsd 2.99281e+02 7.94824e+00 1.87648e-04 DD step 9096999 load imb.: force 22.2% Step Time Lambda 9097000 181940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22573e+03 1.23006e+04 3.98456e+01 8.36420e+01 -9.06749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53005e+04 -1.53448e+04 -1.25670e+05 3.16015e+04 -9.40688e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 4.89110e+01 2.01351e-04 DD step 9097499 load imb.: force 20.3% Step Time Lambda 9097500 181950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97733e+03 1.24174e+04 3.08283e+01 5.13383e+01 -9.14269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55417e+04 -1.53594e+04 -1.26851e+05 3.14912e+04 -9.53600e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 -5.69866e+01 1.95747e-04 DD step 9097999 load imb.: force 18.5% Step Time Lambda 9098000 181960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10965e+03 1.23179e+04 3.82735e+01 8.70770e+01 -9.13257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43381e+04 -1.54276e+04 -1.25538e+05 3.17892e+04 -9.37493e+04 Temperature Pressure (bar) Constr. rmsd 3.04079e+02 -7.73566e+01 1.95912e-04 DD step 9098499 load imb.: force 16.9% Step Time Lambda 9098500 181970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05474e+03 1.22724e+04 4.27374e+01 6.36175e+01 -9.11697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53904e+04 -1.54042e+04 -1.26531e+05 3.11838e+04 -9.53471e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 9.11823e+01 1.91972e-04 DD step 9098999 load imb.: force 22.4% Step Time Lambda 9099000 181980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02922e+03 1.23359e+04 2.58184e+01 8.27266e+01 -9.04502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56946e+04 -1.53175e+04 -1.25989e+05 3.12966e+04 -9.46921e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 -5.89308e+01 1.89977e-04 DD step 9099499 load imb.: force 18.6% Step Time Lambda 9099500 181990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01208e+03 1.22301e+04 4.05106e+01 7.64724e+01 -9.15958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50215e+04 -1.53560e+04 -1.26614e+05 3.09992e+04 -9.56148e+04 Temperature Pressure (bar) Constr. rmsd 2.96523e+02 5.36857e+01 2.03356e-04 DD step 9099999 load imb.: force 16.8% Step Time Lambda 9100000 182000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97266e+03 1.23573e+04 2.98444e+01 4.69142e+01 -9.09114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51662e+04 -1.52526e+04 -1.25923e+05 3.15863e+04 -9.43371e+04 Temperature Pressure (bar) Constr. rmsd 3.02139e+02 -3.08024e+01 1.94800e-04 DD step 9100499 load imb.: force 16.3% Step Time Lambda 9100500 182010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89933e+03 1.22446e+04 1.83068e+01 5.29126e+01 -9.08355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.53555e+04 -1.25646e+05 3.12313e+04 -9.44143e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 -3.25099e+01 1.89811e-04 DD step 9100999 load imb.: force 18.2% Step Time Lambda 9101000 182020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94694e+03 1.24244e+04 1.93711e+01 6.33497e+01 -9.09339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49372e+04 -1.53602e+04 -1.25777e+05 3.11016e+04 -9.46758e+04 Temperature Pressure (bar) Constr. rmsd 2.97502e+02 6.61681e+01 1.98521e-04 DD step 9101499 load imb.: force 19.6% Step Time Lambda 9101500 182030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10732e+03 1.22313e+04 5.35545e+01 4.75183e+01 -9.09020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48502e+04 -1.51955e+04 -1.25508e+05 3.19222e+04 -9.35857e+04 Temperature Pressure (bar) Constr. rmsd 3.05351e+02 9.08982e+01 1.96579e-04 DD step 9101999 load imb.: force 20.7% Step Time Lambda 9102000 182040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11007e+03 1.20883e+04 3.56612e+01 3.55163e+01 -9.06488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47233e+04 -1.52890e+04 -1.25392e+05 3.16731e+04 -9.37185e+04 Temperature Pressure (bar) Constr. rmsd 3.02968e+02 -2.40273e+01 1.95600e-04 DD step 9102499 load imb.: force 17.7% Step Time Lambda 9102500 182050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05387e+03 1.23327e+04 3.03550e+01 6.12182e+01 -9.13926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48529e+04 -1.53939e+04 -1.26161e+05 3.19400e+04 -9.42212e+04 Temperature Pressure (bar) Constr. rmsd 3.05522e+02 1.26460e+02 2.00471e-04 DD step 9102999 load imb.: force 20.1% Step Time Lambda 9103000 182060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93764e+03 1.23604e+04 1.71231e+01 5.58360e+01 -9.11512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53240e+04 -1.53372e+04 -1.26441e+05 3.12543e+04 -9.51871e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 8.38361e+00 1.92391e-04 DD step 9103499 load imb.: force 16.9% Step Time Lambda 9103500 182070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15727e+03 1.23948e+04 3.43616e+01 6.91403e+01 -9.13040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47273e+04 -1.53841e+04 -1.25760e+05 3.15921e+04 -9.41677e+04 Temperature Pressure (bar) Constr. rmsd 3.02194e+02 -1.36370e+01 1.84466e-04 DD step 9103999 load imb.: force 16.1% Step Time Lambda 9104000 182080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93929e+03 1.22096e+04 3.91502e+01 6.40714e+01 -9.13063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43706e+04 -1.51418e+04 -1.25567e+05 3.12027e+04 -9.43639e+04 Temperature Pressure (bar) Constr. rmsd 2.98469e+02 -6.12238e+01 1.88466e-04 DD step 9104499 load imb.: force 20.1% Step Time Lambda 9104500 182090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07538e+03 1.21934e+04 3.69554e+01 7.85230e+01 -9.11632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42035e+04 -1.52902e+04 -1.25273e+05 3.12866e+04 -9.39860e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 4.95289e+01 1.80112e-04 DD step 9104999 load imb.: force 18.8% Step Time Lambda 9105000 182100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16327e+03 1.22931e+04 2.26837e+01 4.98289e+01 -9.17513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43661e+04 -1.53285e+04 -1.25917e+05 3.08264e+04 -9.50906e+04 Temperature Pressure (bar) Constr. rmsd 2.94870e+02 -6.27807e+01 1.89959e-04 DD step 9105499 load imb.: force 20.2% Step Time Lambda 9105500 182110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24950e+03 1.22829e+04 2.86090e+01 5.28023e+01 -9.14173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43900e+04 -1.52284e+04 -1.25422e+05 3.10967e+04 -9.43252e+04 Temperature Pressure (bar) Constr. rmsd 2.97456e+02 -1.33532e+02 1.96370e-04 DD step 9105999 load imb.: force 20.9% Step Time Lambda 9106000 182120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00163e+03 1.21663e+04 2.60499e+01 5.27471e+01 -9.08107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43269e+04 -1.52598e+04 -1.25151e+05 3.20130e+04 -9.31377e+04 Temperature Pressure (bar) Constr. rmsd 3.06220e+02 -1.63852e+01 1.91130e-04 DD step 9106499 load imb.: force 19.7% Step Time Lambda 9106500 182130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11977e+03 1.22638e+04 4.96597e+01 7.35704e+01 -9.15553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51204e+04 -1.53668e+04 -1.26536e+05 3.11659e+04 -9.53699e+04 Temperature Pressure (bar) Constr. rmsd 2.98117e+02 6.96155e+01 1.86567e-04 DD step 9106999 load imb.: force 19.4% Step Time Lambda 9107000 182140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18521e+03 1.21762e+04 3.44764e+01 5.57047e+01 -9.20119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47098e+04 -1.53335e+04 -1.26604e+05 3.12077e+04 -9.53960e+04 Temperature Pressure (bar) Constr. rmsd 2.98517e+02 6.79505e+01 1.83905e-04 DD step 9107499 load imb.: force 18.2% Step Time Lambda 9107500 182150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03269e+03 1.23738e+04 2.26527e+01 6.32445e+01 -9.09405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53281e+04 -1.54338e+04 -1.26210e+05 3.11202e+04 -9.50899e+04 Temperature Pressure (bar) Constr. rmsd 2.97680e+02 -6.04069e+01 2.00575e-04 DD step 9107999 load imb.: force 17.1% Step Time Lambda 9108000 182160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06928e+03 1.22675e+04 1.92822e+01 5.34567e+01 -9.16135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43111e+04 -1.53335e+04 -1.25849e+05 3.21663e+04 -9.36823e+04 Temperature Pressure (bar) Constr. rmsd 3.07687e+02 -1.00092e+02 2.04589e-04 DD step 9108499 load imb.: force 18.5% Step Time Lambda 9108500 182170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14507e+03 1.22271e+04 3.11087e+01 5.76045e+01 -9.16390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44959e+04 -1.52962e+04 -1.25970e+05 3.16777e+04 -9.42925e+04 Temperature Pressure (bar) Constr. rmsd 3.03013e+02 3.33962e+00 1.93157e-04 DD step 9108999 load imb.: force 20.3% Step Time Lambda 9109000 182180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07960e+03 1.22650e+04 2.40992e+01 6.74626e+01 -9.14348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51960e+04 -1.52439e+04 -1.26439e+05 3.12999e+04 -9.51388e+04 Temperature Pressure (bar) Constr. rmsd 2.99398e+02 1.12379e+01 1.87907e-04 DD step 9109499 load imb.: force 19.6% Step Time Lambda 9109500 182190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10277e+03 1.18518e+04 3.43223e+01 4.50404e+01 -9.18076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43968e+04 -1.51259e+04 -1.26296e+05 3.10346e+04 -9.52619e+04 Temperature Pressure (bar) Constr. rmsd 2.96861e+02 -3.23541e+01 1.88920e-04 DD step 9109999 load imb.: force 19.3% Step Time Lambda 9110000 182200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07004e+03 1.21609e+04 2.16769e+01 6.76947e+01 -9.07796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46962e+04 -1.52363e+04 -1.25392e+05 3.14928e+04 -9.38990e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 -4.22747e+01 1.94845e-04 DD step 9110499 load imb.: force 20.3% Step Time Lambda 9110500 182210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01459e+03 1.23535e+04 2.36412e+01 6.88467e+01 -9.07766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47116e+04 -1.52463e+04 -1.25274e+05 3.12237e+04 -9.40502e+04 Temperature Pressure (bar) Constr. rmsd 2.98670e+02 8.88989e+01 1.98499e-04 DD step 9110999 load imb.: force 20.2% Step Time Lambda 9111000 182220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04914e+03 1.22487e+04 2.12665e+01 6.16734e+01 -9.11689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53253e+04 -1.52628e+04 -1.26376e+05 3.16161e+04 -9.47602e+04 Temperature Pressure (bar) Constr. rmsd 3.02423e+02 2.70579e+01 1.93547e-04 DD step 9111499 load imb.: force 19.2% Step Time Lambda 9111500 182230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17744e+03 1.21932e+04 2.23386e+01 4.85865e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42597e+04 -1.53131e+04 -1.25427e+05 3.11756e+04 -9.42517e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 2.18919e+01 1.81978e-04 DD step 9111999 load imb.: force 19.9% Step Time Lambda 9112000 182240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07359e+03 1.21535e+04 3.11720e+01 7.34782e+01 -9.14540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49120e+04 -1.54242e+04 -1.26458e+05 3.10874e+04 -9.53711e+04 Temperature Pressure (bar) Constr. rmsd 2.97366e+02 6.00285e+01 1.94726e-04 DD step 9112499 load imb.: force 22.4% Step Time Lambda 9112500 182250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04290e+03 1.21372e+04 1.73927e+01 3.90449e+01 -9.16019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49324e+04 -1.53049e+04 -1.26603e+05 3.17643e+04 -9.48384e+04 Temperature Pressure (bar) Constr. rmsd 3.03841e+02 3.42267e+01 1.97864e-04 DD step 9112999 load imb.: force 16.9% Step Time Lambda 9113000 182260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06540e+03 1.21748e+04 3.57631e+01 3.27737e+01 -9.13886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43516e+04 -1.52300e+04 -1.25661e+05 3.13088e+04 -9.43526e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 3.50351e+00 2.04138e-04 DD step 9113499 load imb.: force 18.1% Step Time Lambda 9113500 182270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34403e+03 1.21613e+04 3.02393e+01 7.11959e+01 -9.14202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46882e+04 -1.52957e+04 -1.25797e+05 3.10979e+04 -9.46995e+04 Temperature Pressure (bar) Constr. rmsd 2.97466e+02 -4.23392e+01 1.88624e-04 DD step 9113999 load imb.: force 20.1% Step Time Lambda 9114000 182280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97063e+03 1.21049e+04 2.89227e+01 8.01188e+01 -9.11076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45461e+04 -1.52693e+04 -1.25738e+05 3.13357e+04 -9.44027e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 4.69475e+01 1.86340e-04 DD step 9114499 load imb.: force 18.2% Step Time Lambda 9114500 182290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28324e+03 1.22035e+04 3.87075e+01 5.71505e+01 -9.14444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48709e+04 -1.53618e+04 -1.26095e+05 3.18359e+04 -9.42586e+04 Temperature Pressure (bar) Constr. rmsd 3.04526e+02 1.63413e+01 1.98708e-04 DD step 9114999 load imb.: force 23.3% Step Time Lambda 9115000 182300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12215e+03 1.22282e+04 3.10870e+01 4.01019e+01 -9.13783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40138e+04 -1.51821e+04 -1.25153e+05 3.16617e+04 -9.34910e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 -1.47290e+01 2.00473e-04 DD step 9115499 load imb.: force 18.6% Step Time Lambda 9115500 182310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23704e+03 1.23899e+04 2.97825e+01 7.37832e+01 -9.11332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49142e+04 -1.53871e+04 -1.25704e+05 3.15159e+04 -9.41881e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 1.55590e+01 2.01854e-04 DD step 9115999 load imb.: force 15.7% Step Time Lambda 9116000 182320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02981e+03 1.20149e+04 2.75825e+01 6.36263e+01 -9.11333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44995e+04 -1.52198e+04 -1.25717e+05 3.11201e+04 -9.45965e+04 Temperature Pressure (bar) Constr. rmsd 2.97679e+02 -3.48576e+01 1.96827e-04 DD step 9116499 load imb.: force 21.6% Step Time Lambda 9116500 182330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87039e+03 1.23094e+04 3.27335e+01 4.51644e+01 -9.07650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44553e+04 -1.52141e+04 -1.25177e+05 3.16968e+04 -9.34800e+04 Temperature Pressure (bar) Constr. rmsd 3.03195e+02 -2.73618e+01 1.97526e-04 DD step 9116999 load imb.: force 18.9% Step Time Lambda 9117000 182340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07040e+03 1.21248e+04 2.72760e+01 5.14139e+01 -9.16880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42245e+04 -1.51251e+04 -1.25764e+05 3.11221e+04 -9.46416e+04 Temperature Pressure (bar) Constr. rmsd 2.97698e+02 -2.67949e+01 2.06822e-04 DD step 9117499 load imb.: force 19.9% Step Time Lambda 9117500 182350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12725e+03 1.22112e+04 3.04536e+01 7.41496e+01 -9.09993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47290e+04 -1.50730e+04 -1.25358e+05 3.15937e+04 -9.37646e+04 Temperature Pressure (bar) Constr. rmsd 3.02209e+02 -4.51626e+01 1.99765e-04 DD step 9117999 load imb.: force 23.3% Step Time Lambda 9118000 182360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04394e+03 1.23423e+04 3.15201e+01 3.63930e+01 -9.05524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49641e+04 -1.53372e+04 -1.25400e+05 3.15182e+04 -9.38814e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 1.89111e+01 1.90801e-04 DD step 9118499 load imb.: force 22.6% Step Time Lambda 9118500 182370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13428e+03 1.22276e+04 3.87282e+01 7.49072e+01 -9.11441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47717e+04 -1.51260e+04 -1.25566e+05 3.19531e+04 -9.36132e+04 Temperature Pressure (bar) Constr. rmsd 3.05647e+02 4.84805e+00 1.97989e-04 DD step 9118999 load imb.: force 20.4% Step Time Lambda 9119000 182380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11540e+03 1.25140e+04 3.82454e+01 6.08781e+01 -9.16497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54755e+04 -1.54037e+04 -1.26800e+05 3.13458e+04 -9.54546e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 5.05725e+01 1.86974e-04 DD step 9119499 load imb.: force 24.5% Step Time Lambda 9119500 182390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04877e+03 1.21689e+04 2.46993e+01 6.20911e+01 -9.15340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48784e+04 -1.53663e+04 -1.26474e+05 3.16798e+04 -9.47945e+04 Temperature Pressure (bar) Constr. rmsd 3.03032e+02 9.66107e+00 2.06757e-04 DD step 9119999 load imb.: force 22.1% Step Time Lambda 9120000 182400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07591e+03 1.20867e+04 3.27873e+01 7.38745e+01 -9.14351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49672e+04 -1.52963e+04 -1.26429e+05 3.18845e+04 -9.45448e+04 Temperature Pressure (bar) Constr. rmsd 3.04991e+02 3.01424e+01 1.96986e-04 DD step 9120499 load imb.: force 19.8% Step Time Lambda 9120500 182410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12329e+03 1.21118e+04 2.45898e+01 7.10000e+01 -9.04352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54228e+04 -1.53543e+04 -1.25882e+05 3.13926e+04 -9.44890e+04 Temperature Pressure (bar) Constr. rmsd 3.00285e+02 5.81818e+01 2.04488e-04 DD step 9120999 load imb.: force 20.0% Step Time Lambda 9121000 182420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05124e+03 1.21389e+04 2.98900e+01 8.03545e+01 -9.07442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46870e+04 -1.52246e+04 -1.25356e+05 3.11692e+04 -9.41863e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 6.70270e+01 1.96129e-04 DD step 9121499 load imb.: force 20.9% Step Time Lambda 9121500 182430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10632e+03 1.23190e+04 2.43793e+01 5.84631e+01 -9.08946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52286e+04 -1.53806e+04 -1.25996e+05 3.09398e+04 -9.50559e+04 Temperature Pressure (bar) Constr. rmsd 2.95954e+02 7.05114e+01 1.81965e-04 DD step 9121999 load imb.: force 20.0% Step Time Lambda 9122000 182440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05985e+03 1.22268e+04 1.95409e+01 6.09537e+01 -9.09760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53183e+04 -1.53454e+04 -1.26273e+05 3.10169e+04 -9.52557e+04 Temperature Pressure (bar) Constr. rmsd 2.96692e+02 -3.59813e+01 1.92980e-04 DD step 9122499 load imb.: force 19.4% Step Time Lambda 9122500 182450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18913e+03 1.21756e+04 4.14798e+01 5.38820e+01 -9.13643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48105e+04 -1.52868e+04 -1.26001e+05 3.15097e+04 -9.44918e+04 Temperature Pressure (bar) Constr. rmsd 3.01405e+02 -7.25898e+01 1.86195e-04 DD step 9122999 load imb.: force 22.0% Step Time Lambda 9123000 182460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12573e+03 1.23839e+04 2.70620e+01 5.96035e+01 -9.17749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.53636e+04 -1.26167e+05 3.14003e+04 -9.47662e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 -3.41752e+01 1.95114e-04 DD step 9123499 load imb.: force 17.1% Step Time Lambda 9123500 182470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12025e+03 1.21763e+04 3.07697e+01 1.04380e+02 -9.12795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49909e+04 -1.51979e+04 -1.26037e+05 3.07021e+04 -9.53345e+04 Temperature Pressure (bar) Constr. rmsd 2.93681e+02 9.75805e+00 1.86208e-04 DD step 9123999 load imb.: force 25.2% Step Time Lambda 9124000 182480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94639e+03 1.23965e+04 4.10135e+01 6.26792e+01 -9.07308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53669e+04 -1.54113e+04 -1.26062e+05 3.10682e+04 -9.49943e+04 Temperature Pressure (bar) Constr. rmsd 2.97182e+02 -7.28156e+01 2.03649e-04 DD step 9124499 load imb.: force 22.5% Step Time Lambda 9124500 182490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04273e+03 1.22689e+04 1.82523e+01 6.67577e+01 -9.12971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50473e+04 -1.52170e+04 -1.26165e+05 3.13625e+04 -9.48023e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 8.08388e+01 2.00599e-04 DD step 9124999 load imb.: force 21.2% Step Time Lambda 9125000 182500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83759e+03 1.20999e+04 1.98369e+01 7.45080e+01 -9.04523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50969e+04 -1.51065e+04 -1.25624e+05 3.12945e+04 -9.43294e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 1.01242e+02 1.96401e-04 DD step 9125499 load imb.: force 21.8% Step Time Lambda 9125500 182510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05828e+03 1.23452e+04 4.02552e+01 7.29083e+01 -9.09688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46597e+04 -1.51823e+04 -1.25294e+05 3.11386e+04 -9.41555e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 -9.43971e+00 2.00265e-04 DD step 9125999 load imb.: force 19.3% Step Time Lambda 9126000 182520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98735e+03 1.22051e+04 4.77755e+01 5.64894e+01 -9.12292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47748e+04 -1.51697e+04 -1.25877e+05 3.08986e+04 -9.49784e+04 Temperature Pressure (bar) Constr. rmsd 2.95561e+02 -6.55355e+01 1.89320e-04 DD step 9126499 load imb.: force 19.2% Step Time Lambda 9126500 182530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05686e+03 1.22129e+04 1.88103e+01 6.90664e+01 -9.12592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48901e+04 -1.52033e+04 -1.25995e+05 3.13864e+04 -9.46085e+04 Temperature Pressure (bar) Constr. rmsd 3.00227e+02 -3.08718e+01 2.01856e-04 DD step 9126999 load imb.: force 18.2% Step Time Lambda 9127000 182540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10833e+03 1.21984e+04 2.65572e+01 7.11590e+01 -9.15320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45629e+04 -1.53316e+04 -1.26022e+05 3.16290e+04 -9.43930e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 -7.50344e+01 1.95438e-04 DD step 9127499 load imb.: force 21.3% Step Time Lambda 9127500 182550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04248e+03 1.23554e+04 2.34570e+01 7.40976e+01 -9.10015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52804e+04 -1.52241e+04 -1.26011e+05 3.13670e+04 -9.46436e+04 Temperature Pressure (bar) Constr. rmsd 3.00040e+02 -2.43047e+01 1.98092e-04 DD step 9127999 load imb.: force 20.5% Step Time Lambda 9128000 182560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85011e+03 1.20245e+04 2.17781e+01 6.63196e+01 -9.17187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42416e+04 -1.50825e+04 -1.26080e+05 3.14261e+04 -9.46539e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 -6.11941e+01 1.90914e-04 DD step 9128499 load imb.: force 18.9% Step Time Lambda 9128500 182570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97450e+03 1.22835e+04 2.98583e+01 6.88979e+01 -9.21824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52362e+04 -1.52582e+04 -1.27320e+05 3.13740e+04 -9.59460e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 -2.65878e+01 1.94118e-04 DD step 9128999 load imb.: force 20.2% Step Time Lambda 9129000 182580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00991e+03 1.20713e+04 2.03221e+01 3.97169e+01 -9.12673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44943e+04 -1.49773e+04 -1.25598e+05 3.19265e+04 -9.36711e+04 Temperature Pressure (bar) Constr. rmsd 3.05392e+02 -1.97003e+01 1.92160e-04 DD step 9129499 load imb.: force 17.5% Step Time Lambda 9129500 182590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11407e+03 1.23314e+04 2.49310e+01 7.40544e+01 -9.10280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54636e+04 -1.53738e+04 -1.26321e+05 3.12306e+04 -9.50904e+04 Temperature Pressure (bar) Constr. rmsd 2.98736e+02 4.71334e+01 2.00221e-04 DD step 9129999 load imb.: force 19.4% Step Time Lambda 9130000 182600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96310e+03 1.22638e+04 3.17035e+01 4.35370e+01 -9.15262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45007e+04 -1.52823e+04 -1.26007e+05 3.11305e+04 -9.48765e+04 Temperature Pressure (bar) Constr. rmsd 2.97778e+02 -2.21792e+01 1.96145e-04 DD step 9130499 load imb.: force 17.5% Step Time Lambda 9130500 182610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01563e+03 1.22762e+04 3.73486e+01 6.73039e+01 -9.03029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48689e+04 -1.51827e+04 -1.24958e+05 3.12580e+04 -9.37000e+04 Temperature Pressure (bar) Constr. rmsd 2.98998e+02 4.39383e+00 1.90470e-04 DD step 9130999 load imb.: force 20.1% Step Time Lambda 9131000 182620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26437e+03 1.24650e+04 2.89220e+01 8.50095e+01 -9.18811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49034e+04 -1.53827e+04 -1.26324e+05 3.13552e+04 -9.49689e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 7.98395e+01 1.99371e-04 DD step 9131499 load imb.: force 20.4% Step Time Lambda 9131500 182630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99622e+03 1.23231e+04 3.51457e+01 8.05763e+01 -9.09023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45789e+04 -1.52669e+04 -1.25313e+05 3.12458e+04 -9.40673e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 -7.78862e+00 1.98349e-04 DD step 9131999 load imb.: force 17.9% Step Time Lambda 9132000 182640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08370e+03 1.21722e+04 3.13632e+01 3.81820e+01 -9.11420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50689e+04 -1.51825e+04 -1.26068e+05 3.13448e+04 -9.47231e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 5.84342e+01 1.90455e-04 DD step 9132499 load imb.: force 21.9% Step Time Lambda 9132500 182650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17616e+03 1.21017e+04 3.03669e+01 5.96489e+01 -9.08905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49221e+04 -1.52932e+04 -1.25738e+05 3.12991e+04 -9.44388e+04 Temperature Pressure (bar) Constr. rmsd 2.99391e+02 -6.97741e+01 1.88828e-04 DD step 9132999 load imb.: force 17.8% Step Time Lambda 9133000 182660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96529e+03 1.21134e+04 4.28647e+01 7.47275e+01 -9.17501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47105e+04 -1.52820e+04 -1.26546e+05 3.13907e+04 -9.51557e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 -3.24198e+01 1.91944e-04 DD step 9133499 load imb.: force 22.5% Step Time Lambda 9133500 182670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96197e+03 1.23126e+04 3.55394e+01 6.76156e+01 -9.10245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51143e+04 -1.53543e+04 -1.26115e+05 3.12802e+04 -9.48351e+04 Temperature Pressure (bar) Constr. rmsd 2.99210e+02 -7.05160e+00 2.01952e-04 DD step 9133999 load imb.: force 20.3% Step Time Lambda 9134000 182680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04572e+03 1.23316e+04 3.32225e+01 6.66257e+01 -9.08040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50747e+04 -1.51592e+04 -1.25561e+05 3.12023e+04 -9.43584e+04 Temperature Pressure (bar) Constr. rmsd 2.98465e+02 7.53748e+01 1.89770e-04 DD step 9134499 load imb.: force 20.2% Step Time Lambda 9134500 182690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02791e+03 1.22732e+04 2.98161e+01 5.03928e+01 -9.01476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52148e+04 -1.53117e+04 -1.25293e+05 3.14508e+04 -9.38420e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 -7.01121e+01 2.05071e-04 DD step 9134999 load imb.: force 20.6% Step Time Lambda 9135000 182700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07138e+03 1.22989e+04 3.26813e+01 7.48229e+01 -9.05404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51767e+04 -1.54074e+04 -1.25647e+05 3.17726e+04 -9.38741e+04 Temperature Pressure (bar) Constr. rmsd 3.03920e+02 -6.63722e+01 1.90064e-04 DD step 9135499 load imb.: force 19.9% Step Time Lambda 9135500 182710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08050e+03 1.22376e+04 2.84397e+01 7.35035e+01 -9.14093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52898e+04 -1.53596e+04 -1.26639e+05 3.12783e+04 -9.53603e+04 Temperature Pressure (bar) Constr. rmsd 2.99192e+02 3.74184e-01 1.89671e-04 DD step 9135999 load imb.: force 25.5% Step Time Lambda 9136000 182720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12558e+03 1.22302e+04 2.41517e+01 5.88713e+01 -9.16161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41644e+04 -1.51334e+04 -1.25475e+05 3.13891e+04 -9.40860e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 -8.89380e+01 1.99322e-04 DD step 9136499 load imb.: force 18.0% Step Time Lambda 9136500 182730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92507e+03 1.22388e+04 3.44295e+01 7.00727e+01 -9.13380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49457e+04 -1.52929e+04 -1.26308e+05 3.11103e+04 -9.51980e+04 Temperature Pressure (bar) Constr. rmsd 2.97586e+02 -1.38635e+01 1.93870e-04 DD step 9136999 load imb.: force 19.9% Step Time Lambda 9137000 182740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10812e+03 1.22159e+04 4.04183e+01 7.27264e+01 -9.15504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46926e+04 -1.51142e+04 -1.25920e+05 3.11669e+04 -9.47530e+04 Temperature Pressure (bar) Constr. rmsd 2.98127e+02 3.85517e+00 1.94614e-04 DD step 9137499 load imb.: force 19.0% Step Time Lambda 9137500 182750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12970e+03 1.22415e+04 3.69708e+01 6.92761e+01 -9.15301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50316e+04 -1.52849e+04 -1.26369e+05 3.13397e+04 -9.50295e+04 Temperature Pressure (bar) Constr. rmsd 2.99780e+02 -2.99590e+01 1.92914e-04 DD step 9137999 load imb.: force 21.1% Step Time Lambda 9138000 182760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09901e+03 1.22780e+04 4.20137e+01 5.25074e+01 -9.12067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53621e+04 -1.53826e+04 -1.26480e+05 3.14521e+04 -9.50277e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 1.52289e+01 2.07829e-04 DD step 9138499 load imb.: force 17.7% Step Time Lambda 9138500 182770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07780e+03 1.23096e+04 1.98973e+01 6.66611e+01 -9.09765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49805e+04 -1.53330e+04 -1.25816e+05 3.13120e+04 -9.45041e+04 Temperature Pressure (bar) Constr. rmsd 2.99515e+02 -9.75711e+01 2.10193e-04 DD step 9138999 load imb.: force 18.9% Step Time Lambda 9139000 182780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95295e+03 1.20930e+04 2.30468e+01 8.21396e+01 -9.14295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49690e+04 -1.52361e+04 -1.26483e+05 3.14685e+04 -9.50150e+04 Temperature Pressure (bar) Constr. rmsd 3.01011e+02 8.30614e+01 2.06633e-04 DD step 9139499 load imb.: force 19.2% Step Time Lambda 9139500 182790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85598e+03 1.21625e+04 2.08337e+01 6.30414e+01 -9.12216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41977e+04 -1.51797e+04 -1.25497e+05 3.13476e+04 -9.41491e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 -3.52593e+01 2.05407e-04 DD step 9139999 load imb.: force 21.2% Step Time Lambda 9140000 182800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87428e+03 1.22460e+04 3.45609e+01 6.59400e+01 -9.11839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50041e+04 -1.52946e+04 -1.26262e+05 3.14989e+04 -9.47629e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 -4.60393e+00 2.00025e-04 DD step 9140499 load imb.: force 23.4% Step Time Lambda 9140500 182810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12325e+03 1.24429e+04 3.18550e+01 6.54673e+01 -9.07006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47822e+04 -1.54057e+04 -1.25225e+05 3.19508e+04 -9.32742e+04 Temperature Pressure (bar) Constr. rmsd 3.05625e+02 -5.45655e+01 2.07258e-04 DD step 9140999 load imb.: force 18.3% Step Time Lambda 9141000 182820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29968e+03 1.21753e+04 3.84508e+01 7.66892e+01 -9.09038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47201e+04 -1.52769e+04 -1.25311e+05 3.17150e+04 -9.35956e+04 Temperature Pressure (bar) Constr. rmsd 3.03370e+02 -7.36729e+00 2.02325e-04 DD step 9141499 load imb.: force 23.8% Step Time Lambda 9141500 182830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01058e+03 1.23297e+04 4.58080e+01 7.00680e+01 -9.08127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51223e+04 -1.53308e+04 -1.25810e+05 3.18365e+04 -9.39731e+04 Temperature Pressure (bar) Constr. rmsd 3.04532e+02 -6.44605e+00 1.98180e-04 DD step 9141999 load imb.: force 18.2% Step Time Lambda 9142000 182840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84527e+03 1.23640e+04 2.54181e+01 6.70210e+01 -9.07305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47717e+04 -1.53006e+04 -1.25501e+05 3.11217e+04 -9.43794e+04 Temperature Pressure (bar) Constr. rmsd 2.97695e+02 -5.14666e+01 1.92791e-04 DD step 9142499 load imb.: force 20.0% Step Time Lambda 9142500 182850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02662e+03 1.21829e+04 2.47552e+01 7.97675e+01 -9.12962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46129e+04 -1.51409e+04 -1.25736e+05 3.10610e+04 -9.46750e+04 Temperature Pressure (bar) Constr. rmsd 2.97114e+02 1.14647e+01 1.92231e-04 DD step 9142999 load imb.: force 19.2% Step Time Lambda 9143000 182860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08232e+03 1.22537e+04 1.72097e+01 8.73754e+01 -9.14068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43537e+04 -1.51820e+04 -1.25502e+05 3.10497e+04 -9.44522e+04 Temperature Pressure (bar) Constr. rmsd 2.97005e+02 -5.50144e+01 1.96027e-04 DD step 9143499 load imb.: force 21.7% Step Time Lambda 9143500 182870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01851e+03 1.22099e+04 4.91899e+01 6.31902e+01 -9.14257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43554e+04 -1.53001e+04 -1.25740e+05 3.14483e+04 -9.42921e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 6.40743e+01 1.85573e-04 DD step 9143999 load imb.: force 20.5% Step Time Lambda 9144000 182880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14152e+03 1.23041e+04 3.21913e+01 4.85814e+01 -9.09846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50878e+04 -1.53348e+04 -1.25881e+05 3.12074e+04 -9.46734e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 5.84381e+01 1.87459e-04 DD step 9144499 load imb.: force 25.3% Step Time Lambda 9144500 182890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04846e+03 1.21530e+04 2.84548e+01 7.35876e+01 -9.15376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44615e+04 -1.51539e+04 -1.25849e+05 3.14370e+04 -9.44125e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 4.91347e+01 2.00066e-04 DD step 9144999 load imb.: force 19.1% Step Time Lambda 9145000 182900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11383e+03 1.23967e+04 3.63623e+01 6.00641e+01 -9.13552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50253e+04 -1.52953e+04 -1.26069e+05 3.12282e+04 -9.48406e+04 Temperature Pressure (bar) Constr. rmsd 2.98713e+02 -6.80248e+01 1.97030e-04 DD step 9145499 load imb.: force 17.4% Step Time Lambda 9145500 182910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93067e+03 1.21952e+04 4.50106e+01 7.86130e+01 -9.07392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43000e+04 -1.52960e+04 -1.25086e+05 3.17853e+04 -9.33005e+04 Temperature Pressure (bar) Constr. rmsd 3.04042e+02 9.82871e+01 1.99359e-04 DD step 9145999 load imb.: force 20.8% Step Time Lambda 9146000 182920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85115e+03 1.23191e+04 3.45256e+01 6.15455e+01 -9.03973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51858e+04 -1.53404e+04 -1.25657e+05 3.15093e+04 -9.41478e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 6.98372e+01 1.94441e-04 DD step 9146499 load imb.: force 21.5% Step Time Lambda 9146500 182930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19825e+03 1.23077e+04 2.03037e+01 6.27850e+01 -9.12453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48180e+04 -1.54771e+04 -1.25951e+05 3.13022e+04 -9.46491e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 3.60626e+01 1.85784e-04 DD step 9146999 load imb.: force 17.8% Step Time Lambda 9147000 182940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97956e+03 1.22386e+04 2.27324e+01 4.55667e+01 -9.11242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48429e+04 -1.52713e+04 -1.25952e+05 3.12131e+04 -9.47389e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 4.47022e+01 1.96397e-04 DD step 9147499 load imb.: force 20.3% Step Time Lambda 9147500 182950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92266e+03 1.22269e+04 3.52322e+01 5.46458e+01 -9.08612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43955e+04 -1.52379e+04 -1.25255e+05 3.11681e+04 -9.40871e+04 Temperature Pressure (bar) Constr. rmsd 2.98138e+02 -5.51420e+01 1.86565e-04 DD step 9147999 load imb.: force 18.9% Step Time Lambda 9148000 182960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96850e+03 1.20629e+04 2.98347e+01 6.41210e+01 -9.10419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45897e+04 -1.52134e+04 -1.25720e+05 3.15017e+04 -9.42179e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 -9.49205e+01 1.92244e-04 DD step 9148499 load imb.: force 19.1% Step Time Lambda 9148500 182970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05646e+03 1.23838e+04 2.94325e+01 7.88156e+01 -9.10595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53667e+04 -1.54440e+04 -1.26322e+05 3.13231e+04 -9.49986e+04 Temperature Pressure (bar) Constr. rmsd 2.99621e+02 -3.53894e+01 1.99776e-04 DD step 9148999 load imb.: force 19.8% Step Time Lambda 9149000 182980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10452e+03 1.20913e+04 2.83335e+01 6.14020e+01 -9.09697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44637e+04 -1.52008e+04 -1.25349e+05 3.15866e+04 -9.37621e+04 Temperature Pressure (bar) Constr. rmsd 3.02141e+02 1.92920e+01 1.94655e-04 DD step 9149499 load imb.: force 21.2% Step Time Lambda 9149500 182990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92699e+03 1.23658e+04 2.76550e+01 6.39283e+01 -9.12970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52243e+04 -1.52900e+04 -1.26427e+05 3.11539e+04 -9.52730e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 8.05929e+01 1.91512e-04 DD step 9149999 load imb.: force 22.0% Step Time Lambda 9150000 183000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15639e+03 1.23276e+04 4.54454e+01 7.57312e+01 -9.10823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48330e+04 -1.53793e+04 -1.25689e+05 3.14325e+04 -9.42568e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 -3.35935e+00 1.96464e-04 DD step 9150499 load imb.: force 19.0% Step Time Lambda 9150500 183010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99123e+03 1.23092e+04 3.30239e+01 7.25486e+01 -9.10534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50731e+04 -1.53156e+04 -1.26036e+05 3.16656e+04 -9.43705e+04 Temperature Pressure (bar) Constr. rmsd 3.02897e+02 7.59157e+00 1.93827e-04 DD step 9150999 load imb.: force 20.5% Step Time Lambda 9151000 183020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98769e+03 1.23117e+04 3.48410e+01 8.40796e+01 -9.15276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45537e+04 -1.53281e+04 -1.25991e+05 3.13270e+04 -9.46642e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 -7.03594e+01 1.93688e-04 DD step 9151499 load imb.: force 17.5% Step Time Lambda 9151500 183030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02443e+03 1.24726e+04 1.15166e+01 6.60980e+01 -9.13127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58085e+04 -1.54842e+04 -1.27031e+05 3.12550e+04 -9.57758e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 -5.51667e+01 2.00644e-04 DD step 9151999 load imb.: force 24.8% Step Time Lambda 9152000 183040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20644e+03 1.21201e+04 2.26493e+01 6.52102e+01 -9.17108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40947e+04 -1.52573e+04 -1.25648e+05 3.15066e+04 -9.41418e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 -4.82442e+01 1.91731e-04 DD step 9152499 load imb.: force 23.5% Step Time Lambda 9152500 183050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92797e+03 1.20039e+04 3.13664e+01 6.36021e+01 -9.13150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43391e+04 -1.50352e+04 -1.25662e+05 3.15550e+04 -9.41074e+04 Temperature Pressure (bar) Constr. rmsd 3.01839e+02 -5.82555e+01 2.00997e-04 DD step 9152999 load imb.: force 20.4% Step Time Lambda 9153000 183060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05566e+03 1.22664e+04 2.94734e+01 4.99711e+01 -9.10526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54178e+04 -1.51385e+04 -1.26207e+05 3.10695e+04 -9.51379e+04 Temperature Pressure (bar) Constr. rmsd 2.97194e+02 -3.26769e+01 1.89022e-04 DD step 9153499 load imb.: force 17.8% Step Time Lambda 9153500 183070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06622e+03 1.22963e+04 2.18260e+01 5.69023e+01 -9.06678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50793e+04 -1.52408e+04 -1.25546e+05 3.15741e+04 -9.39723e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 -5.08776e+01 2.12271e-04 DD step 9153999 load imb.: force 16.9% Step Time Lambda 9154000 183080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14079e+03 1.22557e+04 1.71707e+01 5.69586e+01 -9.07804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52760e+04 -1.53484e+04 -1.25934e+05 3.18184e+04 -9.41156e+04 Temperature Pressure (bar) Constr. rmsd 3.04359e+02 1.19129e+02 1.94870e-04 DD step 9154499 load imb.: force 18.3% Step Time Lambda 9154500 183090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96740e+03 1.22547e+04 1.80914e+01 5.64759e+01 -9.11034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45766e+04 -1.52600e+04 -1.25643e+05 3.10722e+04 -9.45711e+04 Temperature Pressure (bar) Constr. rmsd 2.97221e+02 9.98687e-01 1.96218e-04 DD step 9154999 load imb.: force 19.9% Step Time Lambda 9155000 183100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13223e+03 1.21282e+04 1.84897e+01 5.32566e+01 -9.07365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48117e+04 -1.52222e+04 -1.25438e+05 3.13847e+04 -9.40535e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 5.78208e+01 2.02773e-04 DD step 9155499 load imb.: force 16.8% Step Time Lambda 9155500 183110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98467e+03 1.23904e+04 3.36634e+01 6.19697e+01 -9.07693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51375e+04 -1.53567e+04 -1.25793e+05 3.16903e+04 -9.41025e+04 Temperature Pressure (bar) Constr. rmsd 3.03133e+02 2.97416e+01 2.02497e-04 DD step 9155999 load imb.: force 21.2% Step Time Lambda 9156000 183120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04020e+03 1.23494e+04 1.97256e+01 5.53817e+01 -9.09976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45802e+04 -1.53176e+04 -1.25431e+05 3.14161e+04 -9.40145e+04 Temperature Pressure (bar) Constr. rmsd 3.00510e+02 -7.33540e+01 1.88473e-04 DD step 9156499 load imb.: force 17.7% Step Time Lambda 9156500 183130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91445e+03 1.21613e+04 3.87560e+01 7.44857e+01 -9.11562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52815e+04 -1.52379e+04 -1.26487e+05 3.13258e+04 -9.51608e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 -4.33432e+01 1.92275e-04 DD step 9156999 load imb.: force 20.6% Step Time Lambda 9157000 183140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09731e+03 1.21338e+04 2.76266e+01 7.23622e+01 -9.10808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50785e+04 -1.53583e+04 -1.26186e+05 3.12325e+04 -9.49540e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 1.05755e+01 1.95304e-04 DD step 9157499 load imb.: force 20.0% Step Time Lambda 9157500 183150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27131e+03 1.24005e+04 3.64009e+01 5.16788e+01 -9.09978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50463e+04 -1.53799e+04 -1.25664e+05 3.18111e+04 -9.38530e+04 Temperature Pressure (bar) Constr. rmsd 3.04289e+02 -4.08759e+01 2.14510e-04 DD step 9157999 load imb.: force 19.7% Step Time Lambda 9158000 183160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20420e+03 1.23932e+04 2.42848e+01 8.12423e+01 -9.08144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51145e+04 -1.54054e+04 -1.25631e+05 3.11205e+04 -9.45109e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 7.28840e+01 1.98588e-04 DD step 9158499 load imb.: force 20.0% Step Time Lambda 9158500 183170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10672e+03 1.20348e+04 3.67164e+01 5.25758e+01 -9.07659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40549e+04 -1.52391e+04 -1.24829e+05 3.18924e+04 -9.29367e+04 Temperature Pressure (bar) Constr. rmsd 3.05066e+02 -2.00590e+01 2.01123e-04 DD step 9158999 load imb.: force 20.7% Step Time Lambda 9159000 183180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88568e+03 1.20809e+04 2.67852e+01 5.98090e+01 -9.12990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43622e+04 -1.51345e+04 -1.25743e+05 3.13384e+04 -9.44042e+04 Temperature Pressure (bar) Constr. rmsd 2.99767e+02 2.73835e+01 1.85695e-04 DD step 9159499 load imb.: force 20.6% Step Time Lambda 9159500 183190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16662e+03 1.23762e+04 2.39138e+01 6.80470e+01 -9.11133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47664e+04 -1.53492e+04 -1.25594e+05 3.15080e+04 -9.40861e+04 Temperature Pressure (bar) Constr. rmsd 3.01389e+02 1.13866e+02 1.92738e-04 DD step 9159999 load imb.: force 19.0% Step Time Lambda 9160000 183200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17958e+03 1.23431e+04 3.52265e+01 6.03364e+01 -9.09646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47335e+04 -1.53359e+04 -1.25416e+05 3.16270e+04 -9.37887e+04 Temperature Pressure (bar) Constr. rmsd 3.02528e+02 6.00528e+01 2.01428e-04 DD step 9160499 load imb.: force 22.2% Step Time Lambda 9160500 183210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94724e+03 1.21826e+04 4.70198e+01 5.87306e+01 -9.07511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50234e+04 -1.51553e+04 -1.25694e+05 3.12398e+04 -9.44545e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 8.07643e+01 1.96893e-04 DD step 9160999 load imb.: force 23.4% Step Time Lambda 9161000 183220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15178e+03 1.22254e+04 4.02813e+01 5.05400e+01 -9.10346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49566e+04 -1.54830e+04 -1.26006e+05 3.15328e+04 -9.44735e+04 Temperature Pressure (bar) Constr. rmsd 3.01626e+02 1.83359e+00 1.94561e-04 DD step 9161499 load imb.: force 21.7% Step Time Lambda 9161500 183230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21248e+03 1.25374e+04 4.79417e+01 6.39640e+01 -9.06505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54605e+04 -1.55076e+04 -1.25757e+05 3.13974e+04 -9.43594e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 6.41230e+01 2.05341e-04 DD step 9161999 load imb.: force 18.2% Step Time Lambda 9162000 183240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21615e+03 1.21306e+04 4.22639e+01 5.49260e+01 -9.13025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48641e+04 -1.53915e+04 -1.26114e+05 3.14310e+04 -9.46832e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 6.98759e+01 1.88118e-04 DD step 9162499 load imb.: force 21.1% Step Time Lambda 9162500 183250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10054e+03 1.24221e+04 2.70038e+01 8.57627e+01 -9.09463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46111e+04 -1.53322e+04 -1.25254e+05 3.13132e+04 -9.39410e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 -2.06912e+01 2.02624e-04 DD step 9162999 load imb.: force 22.8% Step Time Lambda 9163000 183260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94837e+03 1.23498e+04 2.49856e+01 6.26685e+01 -9.04355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50901e+04 -1.53814e+04 -1.25521e+05 3.15341e+04 -9.39870e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 -4.63880e+00 1.91963e-04 DD step 9163499 load imb.: force 21.1% Step Time Lambda 9163500 183270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97995e+03 1.24007e+04 3.42016e+01 6.78588e+01 -9.11252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50166e+04 -1.53331e+04 -1.25992e+05 3.12553e+04 -9.47368e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 3.57949e+01 1.98702e-04 DD step 9163999 load imb.: force 20.2% Step Time Lambda 9164000 183280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94770e+03 1.22981e+04 2.97047e+01 6.35096e+01 -9.08398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54804e+04 -1.53291e+04 -1.26310e+05 3.18177e+04 -9.44926e+04 Temperature Pressure (bar) Constr. rmsd 3.04352e+02 -4.00467e+01 1.93777e-04 DD step 9164499 load imb.: force 23.7% Step Time Lambda 9164500 183290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95663e+03 1.20501e+04 4.36118e+01 6.41846e+01 -9.12252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44159e+04 -1.51492e+04 -1.25676e+05 3.11077e+04 -9.45680e+04 Temperature Pressure (bar) Constr. rmsd 2.97561e+02 -3.77650e+01 1.86886e-04 DD step 9164999 load imb.: force 20.4% Step Time Lambda 9165000 183300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13060e+03 1.22372e+04 4.36168e+01 5.17268e+01 -9.14072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42100e+04 -1.52117e+04 -1.25366e+05 3.19814e+04 -9.33844e+04 Temperature Pressure (bar) Constr. rmsd 3.05918e+02 -7.00314e+01 2.03772e-04 DD step 9165499 load imb.: force 16.6% Step Time Lambda 9165500 183310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99445e+03 1.21885e+04 4.64918e+01 6.05508e+01 -9.05208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44886e+04 -1.51727e+04 -1.24892e+05 3.14652e+04 -9.34268e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 4.63028e-02 2.04683e-04 DD step 9165999 load imb.: force 20.2% Step Time Lambda 9166000 183320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28927e+03 1.21657e+04 4.12160e+01 4.35576e+01 -9.01572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47946e+04 -1.52975e+04 -1.24710e+05 3.16997e+04 -9.30099e+04 Temperature Pressure (bar) Constr. rmsd 3.03223e+02 4.58827e+01 1.90988e-04 DD step 9166499 load imb.: force 17.9% Step Time Lambda 9166500 183330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17024e+03 1.22909e+04 3.70531e+01 4.71193e+01 -9.10711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46498e+04 -1.52946e+04 -1.25470e+05 3.13779e+04 -9.40923e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 5.60356e+01 2.07373e-04 DD step 9166999 load imb.: force 17.1% Step Time Lambda 9167000 183340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16025e+03 1.21663e+04 2.64660e+01 5.02928e+01 -9.13958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36691e+04 -1.51921e+04 -1.24854e+05 3.14860e+04 -9.33677e+04 Temperature Pressure (bar) Constr. rmsd 3.01179e+02 8.71895e+01 1.95760e-04 DD step 9167499 load imb.: force 23.5% Step Time Lambda 9167500 183350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87499e+03 1.21303e+04 3.39754e+01 5.04594e+01 -9.09287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39307e+04 -1.50662e+04 -1.24836e+05 3.13338e+04 -9.35020e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 -4.80160e+01 1.85168e-04 DD step 9167999 load imb.: force 16.0% Step Time Lambda 9168000 183360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98350e+03 1.22526e+04 2.80956e+01 3.75605e+01 -9.02400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46152e+04 -1.51850e+04 -1.24738e+05 3.13907e+04 -9.33477e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 1.79746e+01 1.96886e-04 DD step 9168499 load imb.: force 17.7% Step Time Lambda 9168500 183370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92878e+03 1.22202e+04 4.63509e+01 7.58410e+01 -9.09559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41663e+04 -1.51196e+04 -1.24971e+05 3.12964e+04 -9.36742e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 2.84364e+01 2.06552e-04 DD step 9168999 load imb.: force 19.0% Step Time Lambda 9169000 183380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01354e+03 1.21601e+04 3.87419e+01 8.04199e+01 -9.09900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50577e+04 -1.52080e+04 -1.25963e+05 3.15876e+04 -9.43753e+04 Temperature Pressure (bar) Constr. rmsd 3.02151e+02 8.61797e+01 1.99521e-04 DD step 9169499 load imb.: force 20.8% Step Time Lambda 9169500 183390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08094e+03 1.21689e+04 3.85023e+01 5.55172e+01 -9.08093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44084e+04 -1.51096e+04 -1.24983e+05 3.17405e+04 -9.32430e+04 Temperature Pressure (bar) Constr. rmsd 3.03613e+02 -1.18369e+02 1.91811e-04 DD step 9169999 load imb.: force 20.8% Step Time Lambda 9170000 183400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12976e+03 1.25032e+04 3.46692e+01 6.44390e+01 -9.11006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51799e+04 -1.53715e+04 -1.25920e+05 3.16323e+04 -9.42877e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 -1.03163e+01 2.04628e-04 DD step 9170499 load imb.: force 17.6% Step Time Lambda 9170500 183410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16196e+03 1.22342e+04 2.56651e+01 5.72587e+01 -9.05004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45004e+04 -1.52706e+04 -1.24792e+05 3.14238e+04 -9.33685e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 2.66599e+00 1.95344e-04 DD step 9170999 load imb.: force 25.0% Step Time Lambda 9171000 183420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14795e+03 1.21084e+04 2.77847e+01 5.54545e+01 -9.10923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44227e+04 -1.52984e+04 -1.25474e+05 3.13132e+04 -9.41606e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 6.01171e+00 1.99459e-04 DD step 9171499 load imb.: force 19.2% Step Time Lambda 9171500 183430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18973e+03 1.23713e+04 2.73087e+01 5.44395e+01 -9.13043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49241e+04 -1.52822e+04 -1.25868e+05 3.13025e+04 -9.45653e+04 Temperature Pressure (bar) Constr. rmsd 2.99424e+02 2.19771e+01 1.98415e-04 DD step 9171999 load imb.: force 21.9% Step Time Lambda 9172000 183440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04082e+03 1.22678e+04 3.59765e+01 7.30717e+01 -9.11431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47320e+04 -1.52699e+04 -1.25727e+05 3.11456e+04 -9.45816e+04 Temperature Pressure (bar) Constr. rmsd 2.97923e+02 -1.05611e+00 1.95686e-04 DD step 9172499 load imb.: force 19.1% Step Time Lambda 9172500 183450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21886e+03 1.23932e+04 3.82942e+01 5.17084e+01 -9.09101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50409e+04 -1.53889e+04 -1.25638e+05 3.16195e+04 -9.40184e+04 Temperature Pressure (bar) Constr. rmsd 3.02456e+02 1.98426e+01 2.01668e-04 DD step 9172999 load imb.: force 17.6% Step Time Lambda 9173000 183460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18037e+03 1.23119e+04 3.86829e+01 6.80470e+01 -9.12452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52416e+04 -1.52875e+04 -1.26175e+05 3.13333e+04 -9.48421e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 -3.28655e+00 1.90321e-04 DD step 9173499 load imb.: force 23.3% Step Time Lambda 9173500 183470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17742e+03 1.22258e+04 1.97823e+01 6.27322e+01 -9.07757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49847e+04 -1.52814e+04 -1.25556e+05 3.12009e+04 -9.43552e+04 Temperature Pressure (bar) Constr. rmsd 2.98452e+02 6.97355e+01 1.89474e-04 DD step 9173999 load imb.: force 20.6% Step Time Lambda 9174000 183480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93094e+03 1.21530e+04 3.54125e+01 5.92609e+01 -9.04528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43994e+04 -1.50646e+04 -1.24738e+05 3.14712e+04 -9.32669e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 3.48230e+01 1.98658e-04 DD step 9174499 load imb.: force 22.6% Step Time Lambda 9174500 183490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00333e+03 1.22252e+04 5.22415e+01 8.17321e+01 -9.11785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48959e+04 -1.53289e+04 -1.26041e+05 3.10248e+04 -9.50160e+04 Temperature Pressure (bar) Constr. rmsd 2.96768e+02 9.19640e+01 1.93668e-04 DD step 9174999 load imb.: force 19.1% Step Time Lambda 9175000 183500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06001e+03 1.23005e+04 2.10279e+01 8.04368e+01 -9.02191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50523e+04 -1.51740e+04 -1.24983e+05 3.14129e+04 -9.35705e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 1.37248e+02 2.00863e-04 DD step 9175499 load imb.: force 18.3% Step Time Lambda 9175500 183510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97279e+03 1.23674e+04 2.20371e+01 6.61531e+01 -9.08777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45885e+04 -1.52461e+04 -1.25284e+05 3.10048e+04 -9.42791e+04 Temperature Pressure (bar) Constr. rmsd 2.96576e+02 -1.21744e+02 2.07678e-04 DD step 9175999 load imb.: force 19.3% Step Time Lambda 9176000 183520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00844e+03 1.21719e+04 4.41405e+01 6.73806e+01 -9.13230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49528e+04 -1.52212e+04 -1.26205e+05 3.14490e+04 -9.47562e+04 Temperature Pressure (bar) Constr. rmsd 3.00825e+02 -1.49622e+01 1.92378e-04 DD step 9176499 load imb.: force 21.9% Step Time Lambda 9176500 183530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23113e+03 1.21974e+04 2.26156e+01 2.38778e+01 -9.06510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46261e+04 -1.53983e+04 -1.25200e+05 3.14357e+04 -9.37647e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 -9.22570e+01 1.96557e-04 DD step 9176999 load imb.: force 19.9% Step Time Lambda 9177000 183540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84480e+03 1.22206e+04 3.82388e+01 5.68681e+01 -9.12753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47232e+04 -1.53135e+04 -1.26152e+05 3.15234e+04 -9.46282e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 5.76945e-01 1.97196e-04 DD step 9177499 load imb.: force 17.5% Step Time Lambda 9177500 183550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12533e+03 1.22974e+04 3.40332e+01 3.77486e+01 -9.17706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49970e+04 -1.53041e+04 -1.26577e+05 3.12538e+04 -9.53235e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 -8.24474e+01 2.13929e-04 DD step 9177999 load imb.: force 20.9% Step Time Lambda 9178000 183560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86471e+03 1.22672e+04 2.53454e+01 6.95917e+01 -9.11949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54165e+04 -1.51909e+04 -1.26575e+05 3.14117e+04 -9.51637e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 8.64830e+01 1.84534e-04 DD step 9178499 load imb.: force 19.1% Step Time Lambda 9178500 183570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18313e+03 1.24028e+04 3.83283e+01 6.93897e+01 -9.06902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49489e+04 -1.53877e+04 -1.25333e+05 3.09592e+04 -9.43740e+04 Temperature Pressure (bar) Constr. rmsd 2.96140e+02 6.59087e+01 1.95358e-04 DD step 9178999 load imb.: force 21.2% Step Time Lambda 9179000 183580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32362e+03 1.21771e+04 3.46463e+01 5.26852e+01 -9.11002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46632e+04 -1.53407e+04 -1.25516e+05 3.14470e+04 -9.40691e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 9.93804e+01 2.02347e-04 DD step 9179499 load imb.: force 21.3% Step Time Lambda 9179500 183590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21780e+03 1.23143e+04 2.37799e+01 6.09768e+01 -9.13491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49553e+04 -1.54368e+04 -1.26124e+05 3.13014e+04 -9.48230e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 3.08866e+01 1.86527e-04 DD step 9179999 load imb.: force 19.9% Step Time Lambda 9180000 183600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09328e+03 1.20114e+04 2.60377e+01 8.32399e+01 -9.08473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43145e+04 -1.51958e+04 -1.25144e+05 3.12971e+04 -9.38465e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 9.65307e+00 1.87190e-04 DD step 9180499 load imb.: force 17.3% Step Time Lambda 9180500 183610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90301e+03 1.23892e+04 2.08963e+01 6.65643e+01 -9.10117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51956e+04 -1.54274e+04 -1.26255e+05 3.09135e+04 -9.53415e+04 Temperature Pressure (bar) Constr. rmsd 2.95703e+02 -2.10593e+01 1.99364e-04 DD step 9180999 load imb.: force 22.3% Step Time Lambda 9181000 183620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04641e+03 1.20937e+04 1.81890e+01 6.08610e+01 -9.10013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52655e+04 -1.52835e+04 -1.26331e+05 3.12226e+04 -9.51085e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 3.07693e+01 1.97712e-04 DD step 9181499 load imb.: force 21.1% Step Time Lambda 9181500 183630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88752e+03 1.23442e+04 2.91208e+01 4.67154e+01 -9.13021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49361e+04 -1.52755e+04 -1.26206e+05 3.09703e+04 -9.52359e+04 Temperature Pressure (bar) Constr. rmsd 2.96246e+02 3.74617e+00 1.91406e-04 DD step 9181999 load imb.: force 20.8% Step Time Lambda 9182000 183640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99334e+03 1.21283e+04 4.37876e+01 7.49508e+01 -9.17547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47522e+04 -1.51901e+04 -1.26457e+05 3.10157e+04 -9.54410e+04 Temperature Pressure (bar) Constr. rmsd 2.96680e+02 -5.85205e+01 1.84414e-04 DD step 9182499 load imb.: force 21.0% Step Time Lambda 9182500 183650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03267e+03 1.24932e+04 3.24761e+01 6.17942e+01 -9.10428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55406e+04 -1.56387e+04 -1.26602e+05 3.08951e+04 -9.57069e+04 Temperature Pressure (bar) Constr. rmsd 2.95526e+02 -9.03411e+01 1.87147e-04 DD step 9182999 load imb.: force 18.1% Step Time Lambda 9183000 183660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03159e+03 1.21381e+04 3.48841e+01 6.01979e+01 -9.13714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42426e+04 -1.52746e+04 -1.25624e+05 3.17723e+04 -9.38515e+04 Temperature Pressure (bar) Constr. rmsd 3.03917e+02 -1.01261e+02 1.95962e-04 DD step 9183499 load imb.: force 22.5% Step Time Lambda 9183500 183670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05517e+03 1.22674e+04 2.85737e+01 8.07057e+01 -9.08060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45490e+04 -1.52014e+04 -1.25125e+05 3.13367e+04 -9.37879e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 -8.58976e+00 1.87000e-04 DD step 9183999 load imb.: force 18.8% Step Time Lambda 9184000 183680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05832e+03 1.22414e+04 2.34071e+01 7.90853e+01 -9.09780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45225e+04 -1.51940e+04 -1.25292e+05 3.15176e+04 -9.37747e+04 Temperature Pressure (bar) Constr. rmsd 3.01481e+02 9.78615e+00 1.85605e-04 DD step 9184499 load imb.: force 21.9% Step Time Lambda 9184500 183690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99894e+03 1.21942e+04 2.82096e+01 7.02578e+01 -9.11429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45224e+04 -1.52250e+04 -1.25599e+05 3.17861e+04 -9.38125e+04 Temperature Pressure (bar) Constr. rmsd 3.04050e+02 3.44646e+01 2.02139e-04 DD step 9184999 load imb.: force 22.7% Step Time Lambda 9185000 183700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04525e+03 1.21638e+04 2.66600e+01 7.73813e+01 -9.07552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47043e+04 -1.51294e+04 -1.25276e+05 3.14285e+04 -9.38473e+04 Temperature Pressure (bar) Constr. rmsd 3.00629e+02 5.84421e+01 1.92873e-04 DD step 9185499 load imb.: force 19.4% Step Time Lambda 9185500 183710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91842e+03 1.25136e+04 2.05832e+01 6.13591e+01 -9.04889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53161e+04 -1.54271e+04 -1.25718e+05 3.09443e+04 -9.47738e+04 Temperature Pressure (bar) Constr. rmsd 2.95998e+02 6.56080e+01 1.94734e-04 DD step 9185999 load imb.: force 20.1% Step Time Lambda 9186000 183720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83933e+03 1.24056e+04 2.31095e+01 6.15509e+01 -9.14710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51932e+04 -1.53071e+04 -1.26642e+05 3.16416e+04 -9.50002e+04 Temperature Pressure (bar) Constr. rmsd 3.02667e+02 4.24446e+01 1.99345e-04 DD step 9186499 load imb.: force 20.5% Step Time Lambda 9186500 183730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96431e+03 1.24085e+04 2.31098e+01 6.89606e+01 -9.13921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44235e+04 -1.51123e+04 -1.25463e+05 3.13971e+04 -9.40658e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 -3.65899e+01 1.93370e-04 DD step 9186999 load imb.: force 22.0% Step Time Lambda 9187000 183740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10899e+03 1.22248e+04 3.87923e+01 7.85637e+01 -9.14158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49044e+04 -1.52572e+04 -1.26126e+05 3.15546e+04 -9.45717e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 1.38479e+01 1.88288e-04 DD step 9187499 load imb.: force 19.3% Step Time Lambda 9187500 183750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07985e+03 1.22098e+04 4.64441e+01 6.42861e+01 -9.13636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46253e+04 -1.52558e+04 -1.25844e+05 3.13006e+04 -9.45437e+04 Temperature Pressure (bar) Constr. rmsd 2.99406e+02 -3.96741e+01 2.00229e-04 DD step 9187999 load imb.: force 18.7% Step Time Lambda 9188000 183760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12714e+03 1.23278e+04 1.91676e+01 8.95170e+01 -9.11409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52488e+04 -1.54241e+04 -1.26250e+05 3.16331e+04 -9.46170e+04 Temperature Pressure (bar) Constr. rmsd 3.02586e+02 -2.87701e+01 2.08206e-04 DD step 9188499 load imb.: force 19.2% Step Time Lambda 9188500 183770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01070e+03 1.23366e+04 2.72481e+01 4.96838e+01 -9.13645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47068e+04 -1.53446e+04 -1.25992e+05 3.10225e+04 -9.49692e+04 Temperature Pressure (bar) Constr. rmsd 2.96745e+02 -9.33065e+01 1.93448e-04 DD step 9188999 load imb.: force 17.3% Step Time Lambda 9189000 183780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02244e+03 1.22472e+04 2.39836e+01 5.85263e+01 -9.13300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45933e+04 -1.53198e+04 -1.25891e+05 3.18965e+04 -9.39944e+04 Temperature Pressure (bar) Constr. rmsd 3.05106e+02 7.36852e+01 2.00139e-04 DD step 9189499 load imb.: force 17.7% Step Time Lambda 9189500 183790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17922e+03 1.23553e+04 1.72936e+01 7.86294e+01 -9.07676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54778e+04 -1.53777e+04 -1.25993e+05 3.16215e+04 -9.43712e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 7.18468e+01 2.01053e-04 DD step 9189999 load imb.: force 17.6% Step Time Lambda 9190000 183800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06626e+03 1.20349e+04 2.63348e+01 4.86119e+01 -9.11704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48977e+04 -1.50926e+04 -1.25985e+05 3.14264e+04 -9.45582e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 1.62752e+00 1.85198e-04 DD step 9190499 load imb.: force 18.9% Step Time Lambda 9190500 183810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13188e+03 1.21818e+04 2.41211e+01 5.57018e+01 -9.09156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44343e+04 -1.51918e+04 -1.25148e+05 3.13636e+04 -9.37845e+04 Temperature Pressure (bar) Constr. rmsd 3.00008e+02 -5.84516e+00 2.03438e-04 DD step 9190999 load imb.: force 19.0% Step Time Lambda 9191000 183820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23469e+03 1.22014e+04 3.55143e+01 6.29912e+01 -9.13075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44616e+04 -1.53380e+04 -1.25572e+05 3.11335e+04 -9.44388e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 -2.35206e+01 1.85243e-04 DD step 9191499 load imb.: force 16.9% Step Time Lambda 9191500 183830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90168e+03 1.23723e+04 3.42307e+01 4.80202e+01 -9.06396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50892e+04 -1.51807e+04 -1.25553e+05 3.10526e+04 -9.45007e+04 Temperature Pressure (bar) Constr. rmsd 2.97033e+02 6.09858e+01 1.88570e-04 DD step 9191999 load imb.: force 18.7% Step Time Lambda 9192000 183840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12619e+03 1.23738e+04 3.78723e+01 6.15093e+01 -9.12485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44569e+04 -1.53191e+04 -1.25425e+05 3.15100e+04 -9.39151e+04 Temperature Pressure (bar) Constr. rmsd 3.01409e+02 -1.01439e+01 2.00491e-04 DD step 9192499 load imb.: force 19.8% Step Time Lambda 9192500 183850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10865e+03 1.21885e+04 3.52204e+01 5.76439e+01 -9.11324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44133e+04 -1.52313e+04 -1.25387e+05 3.13641e+04 -9.40229e+04 Temperature Pressure (bar) Constr. rmsd 3.00012e+02 -8.68250e+01 2.02272e-04 DD step 9192999 load imb.: force 18.1% Step Time Lambda 9193000 183860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76443e+03 1.21461e+04 2.87794e+01 6.04216e+01 -9.12857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42682e+04 -1.51474e+04 -1.25701e+05 3.13019e+04 -9.43996e+04 Temperature Pressure (bar) Constr. rmsd 2.99418e+02 7.39366e+01 1.95098e-04 DD step 9193499 load imb.: force 19.5% Step Time Lambda 9193500 183870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19333e+03 1.24415e+04 3.14978e+01 7.19400e+01 -9.07655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51947e+04 -1.54402e+04 -1.25662e+05 3.18262e+04 -9.38361e+04 Temperature Pressure (bar) Constr. rmsd 3.04433e+02 -6.03790e+01 2.06785e-04 DD step 9193999 load imb.: force 18.1% Step Time Lambda 9194000 183880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02509e+03 1.25127e+04 4.10429e+01 6.95838e+01 -9.09548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52481e+04 -1.52920e+04 -1.25846e+05 3.18287e+04 -9.40178e+04 Temperature Pressure (bar) Constr. rmsd 3.04457e+02 5.04615e+01 1.99291e-04 DD step 9194499 load imb.: force 16.8% Step Time Lambda 9194500 183890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06061e+03 1.22795e+04 3.16220e+01 4.24575e+01 -9.12086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43286e+04 -1.52629e+04 -1.25386e+05 3.08881e+04 -9.44979e+04 Temperature Pressure (bar) Constr. rmsd 2.95460e+02 7.76767e+01 1.95175e-04 DD step 9194999 load imb.: force 17.1% Step Time Lambda 9195000 183900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03924e+03 1.22071e+04 4.42890e+01 4.96248e+01 -9.11610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42860e+04 -1.53111e+04 -1.25418e+05 3.15021e+04 -9.39157e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 3.49795e+01 2.01560e-04 DD step 9195499 load imb.: force 20.0% Step Time Lambda 9195500 183910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00497e+03 1.23288e+04 3.91595e+01 5.97343e+01 -9.06160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51661e+04 -1.52846e+04 -1.25634e+05 3.13023e+04 -9.43317e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 -1.30248e+02 1.89608e-04 DD step 9195999 load imb.: force 19.2% Step Time Lambda 9196000 183920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12297e+03 1.21292e+04 2.75123e+01 5.92570e+01 -9.10053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47708e+04 -1.52574e+04 -1.25695e+05 3.17902e+04 -9.39044e+04 Temperature Pressure (bar) Constr. rmsd 3.04089e+02 -3.28968e+01 2.13071e-04 DD step 9196499 load imb.: force 18.2% Step Time Lambda 9196500 183930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28522e+03 1.22674e+04 3.02464e+01 3.77997e+01 -9.02347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45989e+04 -1.53091e+04 -1.24522e+05 3.15598e+04 -9.29622e+04 Temperature Pressure (bar) Constr. rmsd 3.01885e+02 9.40206e+01 1.98926e-04 DD step 9196999 load imb.: force 22.1% Step Time Lambda 9197000 183940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17312e+03 1.22570e+04 2.54544e+01 6.61872e+01 -9.12175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43959e+04 -1.51957e+04 -1.25287e+05 3.16895e+04 -9.35979e+04 Temperature Pressure (bar) Constr. rmsd 3.03125e+02 -2.46805e+01 1.96955e-04 DD step 9197499 load imb.: force 19.4% Step Time Lambda 9197500 183950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19455e+03 1.23415e+04 3.01337e+01 6.39752e+01 -9.14545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48119e+04 -1.53394e+04 -1.25976e+05 3.14099e+04 -9.45658e+04 Temperature Pressure (bar) Constr. rmsd 3.00451e+02 8.87020e+01 1.97810e-04 DD step 9197999 load imb.: force 17.5% Step Time Lambda 9198000 183960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12613e+03 1.23763e+04 3.00337e+01 5.33089e+01 -9.08565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49938e+04 -1.54209e+04 -1.25685e+05 3.16741e+04 -9.40113e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 -9.24268e-01 1.94538e-04 DD step 9198499 load imb.: force 18.4% Step Time Lambda 9198500 183970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08256e+03 1.23474e+04 3.36904e+01 6.61878e+01 -9.14943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47469e+04 -1.53406e+04 -1.26052e+05 3.14329e+04 -9.46190e+04 Temperature Pressure (bar) Constr. rmsd 3.00671e+02 -7.41294e+01 1.91867e-04 DD step 9198999 load imb.: force 20.0% Step Time Lambda 9199000 183980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98011e+03 1.23366e+04 3.56306e+01 6.57615e+01 -9.10258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48153e+04 -1.53061e+04 -1.25729e+05 3.07172e+04 -9.50118e+04 Temperature Pressure (bar) Constr. rmsd 2.93825e+02 -8.93390e+01 1.93703e-04 DD step 9199499 load imb.: force 20.7% Step Time Lambda 9199500 183990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91903e+03 1.21208e+04 2.83652e+01 6.73784e+01 -9.10790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43469e+04 -1.51173e+04 -1.25408e+05 3.09772e+04 -9.44303e+04 Temperature Pressure (bar) Constr. rmsd 2.96312e+02 -1.09378e+02 1.91156e-04 DD step 9199999 load imb.: force 22.5% Step Time Lambda 9200000 184000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93026e+03 1.24301e+04 2.80501e+01 6.00631e+01 -9.10132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47359e+04 -1.52037e+04 -1.25504e+05 3.19975e+04 -9.35069e+04 Temperature Pressure (bar) Constr. rmsd 3.06071e+02 -1.62048e+01 2.01095e-04 DD step 9200499 load imb.: force 22.4% Step Time Lambda 9200500 184010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98457e+03 1.22822e+04 4.58412e+01 6.68179e+01 -9.01902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47681e+04 -1.51421e+04 -1.24721e+05 3.13242e+04 -9.33967e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 -1.17585e+02 2.00364e-04 DD step 9200999 load imb.: force 20.9% Step Time Lambda 9201000 184020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04921e+03 1.25395e+04 3.29965e+01 5.13536e+01 -9.07279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50512e+04 -1.54950e+04 -1.25601e+05 3.14221e+04 -9.41790e+04 Temperature Pressure (bar) Constr. rmsd 3.00568e+02 3.60550e+01 2.06458e-04 DD step 9201499 load imb.: force 18.8% Step Time Lambda 9201500 184030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91501e+03 1.22585e+04 3.28029e+01 7.48044e+01 -9.06936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42229e+04 -1.51667e+04 -1.24802e+05 3.13051e+04 -9.34968e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 -7.35387e+01 2.08421e-04 DD step 9201999 load imb.: force 19.1% Step Time Lambda 9202000 184040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99902e+03 1.24221e+04 3.92206e+01 4.96588e+01 -9.07294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49549e+04 -1.53185e+04 -1.25493e+05 3.16081e+04 -9.38846e+04 Temperature Pressure (bar) Constr. rmsd 3.02347e+02 -1.99480e+01 2.08753e-04 DD step 9202499 load imb.: force 20.3% Step Time Lambda 9202500 184050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16605e+03 1.21526e+04 4.91812e+01 6.37871e+01 -9.10144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47019e+04 -1.52263e+04 -1.25511e+05 3.17766e+04 -9.37344e+04 Temperature Pressure (bar) Constr. rmsd 3.03958e+02 1.80811e+01 2.05085e-04 DD step 9202999 load imb.: force 18.9% Step Time Lambda 9203000 184060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28696e+03 1.22500e+04 5.28213e+01 4.37310e+01 -9.13588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45193e+04 -1.53836e+04 -1.25628e+05 3.09916e+04 -9.46366e+04 Temperature Pressure (bar) Constr. rmsd 2.96450e+02 2.98573e+01 1.86070e-04 DD step 9203499 load imb.: force 23.9% Step Time Lambda 9203500 184070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15826e+03 1.21252e+04 3.43504e+01 7.07265e+01 -9.11762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42305e+04 -1.51916e+04 -1.25210e+05 3.12757e+04 -9.39342e+04 Temperature Pressure (bar) Constr. rmsd 2.99167e+02 1.31500e+01 2.04085e-04 DD step 9203999 load imb.: force 24.8% Step Time Lambda 9204000 184080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98656e+03 1.20317e+04 3.78604e+01 7.94627e+01 -9.05958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49165e+04 -1.52263e+04 -1.25603e+05 3.14538e+04 -9.41492e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 -4.83159e+01 1.89027e-04 DD step 9204499 load imb.: force 24.7% Step Time Lambda 9204500 184090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05082e+03 1.25114e+04 5.19942e+01 7.31711e+01 -9.12118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55283e+04 -1.54393e+04 -1.26492e+05 3.15371e+04 -9.49549e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 -2.90727e+01 2.03820e-04 DD step 9204999 load imb.: force 16.8% Step Time Lambda 9205000 184100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11051e+03 1.22536e+04 4.61173e+01 5.75763e+01 -9.11483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46421e+04 -1.52177e+04 -1.25540e+05 3.14467e+04 -9.40936e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 1.00942e+01 1.95579e-04 DD step 9205499 load imb.: force 17.1% Step Time Lambda 9205500 184110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11514e+03 1.21706e+04 4.20498e+01 4.04917e+01 -9.17399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43356e+04 -1.52299e+04 -1.25937e+05 3.14431e+04 -9.44939e+04 Temperature Pressure (bar) Constr. rmsd 3.00769e+02 6.13437e+01 1.92779e-04 DD step 9205999 load imb.: force 21.2% Step Time Lambda 9206000 184120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04692e+03 1.23062e+04 3.65222e+01 4.23187e+01 -9.10686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46930e+04 -1.51205e+04 -1.25450e+05 3.20251e+04 -9.34249e+04 Temperature Pressure (bar) Constr. rmsd 3.06336e+02 1.79355e+01 1.89131e-04 DD step 9206499 load imb.: force 19.3% Step Time Lambda 9206500 184130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00561e+03 1.22566e+04 2.86233e+01 5.88782e+01 -9.11661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50443e+04 -1.52199e+04 -1.26081e+05 3.09078e+04 -9.51728e+04 Temperature Pressure (bar) Constr. rmsd 2.95648e+02 1.38121e+02 1.86456e-04 DD step 9206999 load imb.: force 18.7% Step Time Lambda 9207000 184140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95905e+03 1.23406e+04 3.88972e+01 4.26236e+01 -9.14061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53500e+04 -1.54328e+04 -1.26808e+05 3.11204e+04 -9.56874e+04 Temperature Pressure (bar) Constr. rmsd 2.97681e+02 3.68353e+01 1.90986e-04 DD step 9207499 load imb.: force 21.0% Step Time Lambda 9207500 184150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88337e+03 1.22369e+04 3.53500e+01 5.64746e+01 -9.16746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44821e+04 -1.52838e+04 -1.26229e+05 3.13942e+04 -9.48343e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 5.85584e+01 1.83265e-04 DD step 9207999 load imb.: force 18.8% Step Time Lambda 9208000 184160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15662e+03 1.22921e+04 3.76074e+01 7.26581e+01 -9.17710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43751e+04 -1.52901e+04 -1.25877e+05 3.10527e+04 -9.48245e+04 Temperature Pressure (bar) Constr. rmsd 2.97034e+02 2.90549e+01 1.89629e-04 DD step 9208499 load imb.: force 15.7% Step Time Lambda 9208500 184170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94863e+03 1.21552e+04 4.21945e+01 6.71182e+01 -9.10753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46889e+04 -1.51870e+04 -1.25738e+05 3.19265e+04 -9.38116e+04 Temperature Pressure (bar) Constr. rmsd 3.05392e+02 -1.61636e+01 2.01851e-04 DD step 9208999 load imb.: force 17.2% Step Time Lambda 9209000 184180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91590e+03 1.23409e+04 2.87658e+01 5.29382e+01 -9.04170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49398e+04 -1.53336e+04 -1.25352e+05 3.13579e+04 -9.39939e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 5.77403e+01 2.08717e-04 DD step 9209499 load imb.: force 20.4% Step Time Lambda 9209500 184190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93134e+03 1.19896e+04 4.40435e+01 4.98932e+01 -9.10479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36538e+04 -1.50939e+04 -1.24781e+05 3.13046e+04 -9.34761e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 -3.02963e+01 1.97575e-04 DD step 9209999 load imb.: force 20.8% Step Time Lambda 9210000 184200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02886e+03 1.22441e+04 3.74390e+01 4.40354e+01 -9.11381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51162e+04 -1.52036e+04 -1.26103e+05 3.14005e+04 -9.47030e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -1.57153e+01 2.00834e-04 DD step 9210499 load imb.: force 19.7% Step Time Lambda 9210500 184210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01328e+03 1.21804e+04 2.54408e+01 7.47462e+01 -9.09628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49473e+04 -1.53180e+04 -1.25934e+05 3.14503e+04 -9.44840e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 8.64477e+01 1.92237e-04 DD step 9210999 load imb.: force 17.2% Step Time Lambda 9211000 184220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94371e+03 1.23226e+04 3.42142e+01 4.58569e+01 -9.08981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51800e+04 -1.50699e+04 -1.25802e+05 3.16752e+04 -9.41264e+04 Temperature Pressure (bar) Constr. rmsd 3.02989e+02 -8.91447e+01 2.01011e-04 DD step 9211499 load imb.: force 18.0% Step Time Lambda 9211500 184230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06777e+03 1.20681e+04 3.14478e+01 6.20312e+01 -9.08692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39467e+04 -1.51496e+04 -1.24736e+05 3.17598e+04 -9.29763e+04 Temperature Pressure (bar) Constr. rmsd 3.03798e+02 -1.17895e+01 2.06592e-04 DD step 9211999 load imb.: force 20.4% Step Time Lambda 9212000 184240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15367e+03 1.24340e+04 3.03963e+01 6.89884e+01 -9.05460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56698e+04 -1.52817e+04 -1.25810e+05 3.14527e+04 -9.43577e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 -8.87268e+00 1.93129e-04 DD step 9212499 load imb.: force 20.8% Step Time Lambda 9212500 184250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03778e+03 1.22376e+04 3.35187e+01 5.87375e+01 -9.08332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46233e+04 -1.52301e+04 -1.25319e+05 3.13426e+04 -9.39764e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 -9.64547e+00 1.88331e-04 DD step 9212999 load imb.: force 18.4% Step Time Lambda 9213000 184260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01716e+03 1.22037e+04 3.28843e+01 6.43886e+01 -9.17799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50472e+04 -1.53136e+04 -1.26823e+05 3.15441e+04 -9.52785e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 1.65586e+01 1.92428e-04 DD step 9213499 load imb.: force 20.1% Step Time Lambda 9213500 184270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06291e+03 1.22583e+04 3.36992e+01 6.57366e+01 -9.12378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46786e+04 -1.52627e+04 -1.25758e+05 3.15254e+04 -9.42330e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 -4.69908e+01 2.05710e-04 DD step 9213999 load imb.: force 19.2% Step Time Lambda 9214000 184280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24362e+03 1.25335e+04 3.94963e+01 7.57482e+01 -9.06087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52028e+04 -1.54076e+04 -1.25327e+05 3.11657e+04 -9.41610e+04 Temperature Pressure (bar) Constr. rmsd 2.98115e+02 8.95368e+00 1.84211e-04 DD step 9214499 load imb.: force 18.5% Step Time Lambda 9214500 184290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88458e+03 1.22534e+04 2.18791e+01 3.74365e+01 -9.11498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43560e+04 -1.52957e+04 -1.25604e+05 3.16242e+04 -9.39800e+04 Temperature Pressure (bar) Constr. rmsd 3.02501e+02 -3.13206e+01 1.88841e-04 DD step 9214999 load imb.: force 20.3% Step Time Lambda 9215000 184300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99116e+03 1.22725e+04 3.02229e+01 9.30966e+01 -9.11322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46519e+04 -1.51119e+04 -1.25509e+05 3.08642e+04 -9.46448e+04 Temperature Pressure (bar) Constr. rmsd 2.95231e+02 -4.90964e+01 1.89421e-04 DD step 9215499 load imb.: force 19.1% Step Time Lambda 9215500 184310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24043e+03 1.23191e+04 3.28057e+01 7.93289e+01 -9.11549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50212e+04 -1.53343e+04 -1.25839e+05 3.07712e+04 -9.50675e+04 Temperature Pressure (bar) Constr. rmsd 2.94342e+02 -5.39091e+01 1.85053e-04 DD step 9215999 load imb.: force 18.1% Step Time Lambda 9216000 184320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13310e+03 1.21897e+04 3.24182e+01 5.96768e+01 -9.12221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52514e+04 -1.53941e+04 -1.26453e+05 3.14320e+04 -9.50206e+04 Temperature Pressure (bar) Constr. rmsd 3.00663e+02 -8.95519e+01 1.95774e-04 DD step 9216499 load imb.: force 20.5% Step Time Lambda 9216500 184330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05130e+03 1.21071e+04 3.70668e+01 5.10881e+01 -9.14467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47332e+04 -1.51876e+04 -1.26121e+05 3.14997e+04 -9.46213e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 -8.35561e+01 1.98645e-04 DD step 9216999 load imb.: force 20.9% Step Time Lambda 9217000 184340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31592e+03 1.21535e+04 3.40727e+01 4.33793e+01 -9.14264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50511e+04 -1.54567e+04 -1.26387e+05 3.13010e+04 -9.50863e+04 Temperature Pressure (bar) Constr. rmsd 2.99409e+02 1.92662e+01 2.03718e-04 DD step 9217499 load imb.: force 18.7% Step Time Lambda 9217500 184350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03516e+03 1.20805e+04 3.63746e+01 4.91305e+01 -9.14505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41506e+04 -1.51363e+04 -1.25536e+05 3.13937e+04 -9.41426e+04 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 -5.27413e+01 1.88708e-04 DD step 9217999 load imb.: force 18.4% Step Time Lambda 9218000 184360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04504e+03 1.23982e+04 4.78663e+01 6.24580e+01 -9.13634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44231e+04 -1.53231e+04 -1.25556e+05 3.17276e+04 -9.38284e+04 Temperature Pressure (bar) Constr. rmsd 3.03490e+02 -3.97043e+01 1.90488e-04 DD step 9218499 load imb.: force 18.3% Step Time Lambda 9218500 184370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25266e+03 1.21506e+04 3.67670e+01 6.01698e+01 -9.13047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46708e+04 -1.52927e+04 -1.25768e+05 3.14825e+04 -9.42856e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 2.65094e+01 2.00581e-04 DD step 9218999 load imb.: force 18.7% Step Time Lambda 9219000 184380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95703e+03 1.21900e+04 3.72044e+01 6.99672e+01 -9.09320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40259e+04 -1.50948e+04 -1.24798e+05 3.15346e+04 -9.32639e+04 Temperature Pressure (bar) Constr. rmsd 3.01644e+02 5.10355e+01 1.99730e-04 DD step 9219499 load imb.: force 18.5% Step Time Lambda 9219500 184390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99484e+03 1.20801e+04 3.87905e+01 7.91303e+01 -9.04932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45717e+04 -1.51620e+04 -1.25034e+05 3.13634e+04 -9.36706e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 6.38700e+01 1.99382e-04 DD step 9219999 load imb.: force 18.2% Step Time Lambda 9220000 184400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12303e+03 1.19459e+04 3.56199e+01 5.71391e+01 -9.12697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42642e+04 -1.51324e+04 -1.25505e+05 3.13945e+04 -9.41102e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 -5.22235e+01 1.95046e-04 DD step 9220499 load imb.: force 22.5% Step Time Lambda 9220500 184410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95729e+03 1.23364e+04 1.62439e+01 6.76601e+01 -9.14050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48415e+04 -1.51916e+04 -1.26061e+05 3.14092e+04 -9.46513e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 3.34185e+00 1.94549e-04 DD step 9220999 load imb.: force 20.2% Step Time Lambda 9221000 184420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98661e+03 1.23685e+04 3.47265e+01 7.76523e+01 -9.10344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48952e+04 -1.52353e+04 -1.25697e+05 3.16269e+04 -9.40705e+04 Temperature Pressure (bar) Constr. rmsd 3.02527e+02 -7.44756e+01 1.93498e-04 DD step 9221499 load imb.: force 22.0% Step Time Lambda 9221500 184430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97960e+03 1.22600e+04 3.18152e+01 6.77312e+01 -9.12449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44203e+04 -1.52551e+04 -1.25581e+05 3.08127e+04 -9.47684e+04 Temperature Pressure (bar) Constr. rmsd 2.94738e+02 -5.68074e+00 2.02096e-04 DD step 9221999 load imb.: force 21.3% Step Time Lambda 9222000 184440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02942e+03 1.22591e+04 2.29227e+01 6.57401e+01 -9.14771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47872e+04 -1.53053e+04 -1.26192e+05 3.14807e+04 -9.47118e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 -4.21774e+01 2.00389e-04 DD step 9222499 load imb.: force 18.7% Step Time Lambda 9222500 184450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99189e+03 1.22291e+04 4.68371e+01 5.26122e+01 -9.09969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46241e+04 -1.52580e+04 -1.25559e+05 3.12947e+04 -9.42639e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 1.46114e+01 1.97686e-04 DD step 9222999 load imb.: force 20.1% Step Time Lambda 9223000 184460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17612e+03 1.22827e+04 4.99106e+01 8.08503e+01 -9.11343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50057e+04 -1.53737e+04 -1.25924e+05 3.16351e+04 -9.42891e+04 Temperature Pressure (bar) Constr. rmsd 3.02605e+02 1.13495e+02 2.01637e-04 DD step 9223499 load imb.: force 21.2% Step Time Lambda 9223500 184470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95348e+03 1.22503e+04 3.39008e+01 6.24835e+01 -9.12275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42883e+04 -1.53626e+04 -1.25578e+05 3.12076e+04 -9.43706e+04 Temperature Pressure (bar) Constr. rmsd 2.98516e+02 1.58630e+01 1.96405e-04 DD step 9223999 load imb.: force 15.9% Step Time Lambda 9224000 184480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02154e+03 1.22728e+04 2.71119e+01 5.57461e+01 -9.11222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46739e+04 -1.52783e+04 -1.25697e+05 3.15607e+04 -9.41364e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 6.35537e+01 1.91987e-04 DD step 9224499 load imb.: force 17.8% Step Time Lambda 9224500 184490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02396e+03 1.22695e+04 2.99525e+01 7.08756e+01 -9.07947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55573e+04 -1.53124e+04 -1.26270e+05 3.14452e+04 -9.48249e+04 Temperature Pressure (bar) Constr. rmsd 3.00789e+02 6.87046e+01 1.97402e-04 DD step 9224999 load imb.: force 18.4% Step Time Lambda 9225000 184500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06507e+03 1.22391e+04 2.19734e+01 5.91727e+01 -9.09364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50520e+04 -1.53510e+04 -1.25954e+05 3.14822e+04 -9.44718e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 -3.32374e+01 2.01605e-04 DD step 9225499 load imb.: force 21.7% Step Time Lambda 9225500 184510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09290e+03 1.22792e+04 3.91307e+01 4.18461e+01 -9.09369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55076e+04 -1.54075e+04 -1.26399e+05 3.12989e+04 -9.51001e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 5.23029e+01 1.99316e-04 DD step 9225999 load imb.: force 22.2% Step Time Lambda 9226000 184520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04676e+03 1.21687e+04 3.27442e+01 5.78792e+01 -9.09418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46127e+04 -1.52772e+04 -1.25526e+05 3.11005e+04 -9.44251e+04 Temperature Pressure (bar) Constr. rmsd 2.97492e+02 -3.49598e+00 1.90734e-04 DD step 9226499 load imb.: force 20.0% Step Time Lambda 9226500 184530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99811e+03 1.22516e+04 2.65274e+01 3.57801e+01 -9.09517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52580e+04 -1.52362e+04 -1.26134e+05 3.12947e+04 -9.48391e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 4.96374e+01 2.10863e-04 DD step 9226999 load imb.: force 19.2% Step Time Lambda 9227000 184540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00270e+03 1.24137e+04 3.48394e+01 5.87627e+01 -9.11377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50394e+04 -1.53248e+04 -1.25992e+05 3.11028e+04 -9.48890e+04 Temperature Pressure (bar) Constr. rmsd 2.97514e+02 2.85816e+01 1.97421e-04 DD step 9227499 load imb.: force 16.6% Step Time Lambda 9227500 184550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96533e+03 1.21995e+04 2.66080e+01 5.65824e+01 -9.17612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48310e+04 -1.52856e+04 -1.26630e+05 3.09471e+04 -9.56826e+04 Temperature Pressure (bar) Constr. rmsd 2.96024e+02 -1.51982e+01 1.96089e-04 DD step 9227999 load imb.: force 20.7% Step Time Lambda 9228000 184560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10273e+03 1.21124e+04 2.84774e+01 7.37751e+01 -9.10005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45691e+04 -1.51834e+04 -1.25436e+05 3.19240e+04 -9.35117e+04 Temperature Pressure (bar) Constr. rmsd 3.05368e+02 6.34071e+01 2.00537e-04 DD step 9228499 load imb.: force 21.1% Step Time Lambda 9228500 184570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22656e+03 1.20021e+04 2.67668e+01 6.62789e+01 -9.07662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40998e+04 -1.52396e+04 -1.24784e+05 3.17718e+04 -9.30121e+04 Temperature Pressure (bar) Constr. rmsd 3.03912e+02 -3.61499e+01 1.96947e-04 DD step 9228999 load imb.: force 21.8% Step Time Lambda 9229000 184580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00566e+03 1.21578e+04 2.29676e+01 8.00122e+01 -9.17439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43864e+04 -1.52847e+04 -1.26149e+05 3.16166e+04 -9.45319e+04 Temperature Pressure (bar) Constr. rmsd 3.02428e+02 -8.10857e+01 1.97516e-04 DD step 9229499 load imb.: force 18.4% Step Time Lambda 9229500 184590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15805e+03 1.22438e+04 2.57786e+01 6.57457e+01 -9.10555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51609e+04 -1.53160e+04 -1.26039e+05 3.16199e+04 -9.44192e+04 Temperature Pressure (bar) Constr. rmsd 3.02460e+02 -7.36491e-01 1.99763e-04 DD step 9229999 load imb.: force 20.0% Step Time Lambda 9230000 184600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14688e+03 1.23426e+04 2.39030e+01 3.71074e+01 -9.07897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44594e+04 -1.53034e+04 -1.25002e+05 3.12843e+04 -9.37177e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 3.62173e+01 1.89601e-04 DD step 9230499 load imb.: force 22.2% Step Time Lambda 9230500 184610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00190e+03 1.21752e+04 3.09036e+01 8.26627e+01 -9.11384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46899e+04 -1.53313e+04 -1.25869e+05 3.13661e+04 -9.45029e+04 Temperature Pressure (bar) Constr. rmsd 3.00032e+02 -6.68204e+01 1.90422e-04 DD step 9230999 load imb.: force 20.3% Step Time Lambda 9231000 184620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08698e+03 1.21971e+04 1.94802e+01 5.70429e+01 -9.12784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42179e+04 -1.52842e+04 -1.25420e+05 3.10904e+04 -9.43296e+04 Temperature Pressure (bar) Constr. rmsd 2.97395e+02 -1.77455e+01 1.98775e-04 DD step 9231499 load imb.: force 20.4% Step Time Lambda 9231500 184630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87114e+03 1.22265e+04 3.99169e+01 5.61958e+01 -9.11938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45016e+04 -1.53124e+04 -1.25814e+05 3.09377e+04 -9.48763e+04 Temperature Pressure (bar) Constr. rmsd 2.95934e+02 -5.41891e+01 1.94422e-04 DD step 9231999 load imb.: force 20.9% Step Time Lambda 9232000 184640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15783e+03 1.21710e+04 5.91760e+01 6.90416e+01 -9.19089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41266e+04 -1.52256e+04 -1.25804e+05 3.15386e+04 -9.42655e+04 Temperature Pressure (bar) Constr. rmsd 3.01682e+02 -3.39447e+01 1.97117e-04 DD step 9232499 load imb.: force 22.0% Step Time Lambda 9232500 184650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99892e+03 1.20545e+04 3.00688e+01 6.38211e+01 -9.10355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45809e+04 -1.52874e+04 -1.25756e+05 3.13436e+04 -9.44129e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 -1.66247e+01 1.95303e-04 DD step 9232999 load imb.: force 22.0% Step Time Lambda 9233000 184660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06071e+03 1.21527e+04 3.65477e+01 5.92537e+01 -9.12491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46491e+04 -1.52075e+04 -1.25797e+05 3.16193e+04 -9.41772e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 4.91366e+01 1.86843e-04 DD step 9233499 load imb.: force 25.3% Step Time Lambda 9233500 184670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15458e+03 1.19868e+04 2.81811e+01 4.35422e+01 -9.10472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46587e+04 -1.51757e+04 -1.25669e+05 3.15521e+04 -9.41165e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 -6.16105e+01 1.95252e-04 DD step 9233999 load imb.: force 20.3% Step Time Lambda 9234000 184680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09787e+03 1.22576e+04 2.77976e+01 6.75975e+01 -9.11050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49416e+04 -1.52862e+04 -1.25882e+05 3.14774e+04 -9.44045e+04 Temperature Pressure (bar) Constr. rmsd 3.01097e+02 4.14182e+01 1.92735e-04 DD step 9234499 load imb.: force 20.5% Step Time Lambda 9234500 184690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96455e+03 1.21082e+04 2.57187e+01 5.97393e+01 -9.09990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44503e+04 -1.51578e+04 -1.25449e+05 3.12747e+04 -9.41742e+04 Temperature Pressure (bar) Constr. rmsd 2.99158e+02 -5.96268e+01 1.89735e-04 DD step 9234999 load imb.: force 21.3% Step Time Lambda 9235000 184700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07506e+03 1.23116e+04 1.71837e+01 5.56403e+01 -9.08026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46159e+04 -1.53596e+04 -1.25319e+05 3.12014e+04 -9.41171e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 -2.74114e+01 1.96184e-04 DD step 9235499 load imb.: force 19.9% Step Time Lambda 9235500 184710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06775e+03 1.22559e+04 2.43544e+01 6.80214e+01 -9.09224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45200e+04 -1.52692e+04 -1.25296e+05 3.16307e+04 -9.36648e+04 Temperature Pressure (bar) Constr. rmsd 3.02563e+02 2.12569e+01 1.99548e-04 DD step 9235999 load imb.: force 19.6% Step Time Lambda 9236000 184720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99348e+03 1.22062e+04 1.70512e+01 4.42322e+01 -9.06860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49090e+04 -1.52518e+04 -1.25586e+05 3.19265e+04 -9.36594e+04 Temperature Pressure (bar) Constr. rmsd 3.05392e+02 1.33951e+01 1.99549e-04 DD step 9236499 load imb.: force 20.5% Step Time Lambda 9236500 184730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06721e+03 1.24839e+04 3.13632e+01 5.37124e+01 -9.08426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55288e+04 -1.53610e+04 -1.26096e+05 3.16568e+04 -9.44394e+04 Temperature Pressure (bar) Constr. rmsd 3.02813e+02 -1.33279e+01 2.06659e-04 DD step 9236999 load imb.: force 18.4% Step Time Lambda 9237000 184740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06803e+03 1.22361e+04 3.39568e+01 7.53136e+01 -9.08045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45616e+04 -1.52263e+04 -1.25179e+05 3.12049e+04 -9.39740e+04 Temperature Pressure (bar) Constr. rmsd 2.98490e+02 6.67588e+00 1.83398e-04 DD step 9237499 load imb.: force 17.6% Step Time Lambda 9237500 184750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91425e+03 1.22363e+04 2.80515e+01 7.19015e+01 -9.03038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48386e+04 -1.51061e+04 -1.24998e+05 3.15835e+04 -9.34145e+04 Temperature Pressure (bar) Constr. rmsd 3.02111e+02 3.87989e+01 1.93057e-04 DD step 9237999 load imb.: force 18.5% Step Time Lambda 9238000 184760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01974e+03 1.22538e+04 3.45526e+01 4.89462e+01 -9.07205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47448e+04 -1.52573e+04 -1.25366e+05 3.14014e+04 -9.39641e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 1.40891e+01 2.04196e-04 DD step 9238499 load imb.: force 23.3% Step Time Lambda 9238500 184770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22334e+03 1.21789e+04 3.08938e+01 5.01668e+01 -9.12417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44939e+04 -1.52470e+04 -1.25499e+05 3.09732e+04 -9.45261e+04 Temperature Pressure (bar) Constr. rmsd 2.96274e+02 1.98272e+01 1.96463e-04 DD step 9238999 load imb.: force 20.7% Step Time Lambda 9239000 184780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96523e+03 1.22031e+04 4.23856e+01 4.69234e+01 -9.14567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44521e+04 -1.52321e+04 -1.25883e+05 3.16872e+04 -9.41961e+04 Temperature Pressure (bar) Constr. rmsd 3.03103e+02 6.44354e+01 2.02355e-04 DD step 9239499 load imb.: force 21.4% Step Time Lambda 9239500 184790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93960e+03 1.21171e+04 2.62291e+01 6.17965e+01 -9.09443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38252e+04 -1.50199e+04 -1.24645e+05 3.10953e+04 -9.35494e+04 Temperature Pressure (bar) Constr. rmsd 2.97441e+02 5.07712e+01 1.90953e-04 DD step 9239999 load imb.: force 22.6% Step Time Lambda 9240000 184800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91149e+03 1.20491e+04 2.57347e+01 5.25908e+01 -9.16625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43822e+04 -1.51444e+04 -1.26150e+05 3.09967e+04 -9.51534e+04 Temperature Pressure (bar) Constr. rmsd 2.96498e+02 -3.63294e+01 1.91613e-04 DD step 9240499 load imb.: force 19.9% Step Time Lambda 9240500 184810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84874e+03 1.23560e+04 3.37848e+01 7.74078e+01 -9.10183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55006e+04 -1.54098e+04 -1.26613e+05 3.14177e+04 -9.51950e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 8.29982e+00 1.88486e-04 DD step 9240999 load imb.: force 18.1% Step Time Lambda 9241000 184820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01604e+03 1.23243e+04 1.87751e+01 5.16399e+01 -9.11880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45171e+04 -1.51384e+04 -1.25433e+05 3.15011e+04 -9.39316e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 -1.30533e+01 1.96559e-04 DD step 9241499 load imb.: force 22.7% Step Time Lambda 9241500 184830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84949e+03 1.22508e+04 3.83155e+01 6.84195e+01 -9.15329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48268e+04 -1.52235e+04 -1.26376e+05 3.10525e+04 -9.53238e+04 Temperature Pressure (bar) Constr. rmsd 2.97032e+02 3.21268e+01 1.98926e-04 DD step 9241999 load imb.: force 20.7% Step Time Lambda 9242000 184840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90038e+03 1.22273e+04 3.41648e+01 6.09346e+01 -9.08971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50664e+04 -1.52269e+04 -1.25968e+05 3.10839e+04 -9.48837e+04 Temperature Pressure (bar) Constr. rmsd 2.97332e+02 -5.19959e+01 1.94337e-04 DD step 9242499 load imb.: force 19.8% Step Time Lambda 9242500 184850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09743e+03 1.23528e+04 2.76164e+01 5.80573e+01 -9.13660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47485e+04 -1.52564e+04 -1.25835e+05 3.14067e+04 -9.44283e+04 Temperature Pressure (bar) Constr. rmsd 3.00420e+02 2.74028e+01 1.89669e-04 DD step 9242999 load imb.: force 21.0% Step Time Lambda 9243000 184860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09508e+03 1.22132e+04 1.87882e+01 5.78066e+01 -9.12077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43500e+04 -1.52346e+04 -1.25407e+05 3.12460e+04 -9.41614e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 5.27298e+01 1.88553e-04 DD step 9243499 load imb.: force 18.9% Step Time Lambda 9243500 184870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13005e+03 1.23689e+04 1.25913e+01 5.99505e+01 -9.11892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47403e+04 -1.52261e+04 -1.25584e+05 3.12513e+04 -9.43328e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 -4.54082e+01 2.00841e-04 DD step 9243999 load imb.: force 21.7% Step Time Lambda 9244000 184880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92205e+03 1.22950e+04 3.35554e+01 5.97959e+01 -9.13604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49969e+04 -1.52796e+04 -1.26327e+05 3.13634e+04 -9.49631e+04 Temperature Pressure (bar) Constr. rmsd 3.00007e+02 5.61019e+00 2.02108e-04 DD step 9244499 load imb.: force 17.5% Step Time Lambda 9244500 184890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14771e+03 1.20325e+04 3.10074e+01 6.24309e+01 -9.12472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40986e+04 -1.51081e+04 -1.25180e+05 3.17750e+04 -9.34053e+04 Temperature Pressure (bar) Constr. rmsd 3.03943e+02 2.65928e+01 2.16033e-04 DD step 9244999 load imb.: force 20.4% Step Time Lambda 9245000 184900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20110e+03 1.20813e+04 4.33619e+01 6.20812e+01 -9.09824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50490e+04 -1.53207e+04 -1.25964e+05 3.13451e+04 -9.46190e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 -1.24883e+01 1.95977e-04 DD step 9245499 load imb.: force 16.8% Step Time Lambda 9245500 184910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11455e+03 1.21897e+04 3.47581e+01 5.12281e+01 -9.12664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50042e+04 -1.52209e+04 -1.26101e+05 3.13461e+04 -9.47551e+04 Temperature Pressure (bar) Constr. rmsd 2.99841e+02 1.40016e+01 1.90292e-04 DD step 9245999 load imb.: force 22.0% Step Time Lambda 9246000 184920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05716e+03 1.22306e+04 3.23814e+01 6.26953e+01 -9.13399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44868e+04 -1.52738e+04 -1.25718e+05 3.14009e+04 -9.43168e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 3.46944e+00 2.01937e-04 DD step 9246499 load imb.: force 21.1% Step Time Lambda 9246500 184930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04201e+03 1.23615e+04 2.54741e+01 6.93086e+01 -9.06988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54542e+04 -1.54001e+04 -1.26055e+05 3.10601e+04 -9.49947e+04 Temperature Pressure (bar) Constr. rmsd 2.97105e+02 -5.48472e+01 1.91307e-04 DD step 9246999 load imb.: force 22.2% Step Time Lambda 9247000 184940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17168e+03 1.20877e+04 4.52130e+01 7.62201e+01 -9.11712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45588e+04 -1.52974e+04 -1.25647e+05 3.17109e+04 -9.39357e+04 Temperature Pressure (bar) Constr. rmsd 3.03330e+02 4.79568e+01 2.10686e-04 DD step 9247499 load imb.: force 18.6% Step Time Lambda 9247500 184950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03970e+03 1.21611e+04 3.73562e+01 5.31811e+01 -9.06560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46269e+04 -1.52850e+04 -1.25277e+05 3.13732e+04 -9.39034e+04 Temperature Pressure (bar) Constr. rmsd 3.00100e+02 -5.30477e+01 2.00836e-04 DD step 9247999 load imb.: force 20.9% Step Time Lambda 9248000 184960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11590e+03 1.22506e+04 3.58691e+01 6.18066e+01 -9.11732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48424e+04 -1.52983e+04 -1.25850e+05 3.16948e+04 -9.41550e+04 Temperature Pressure (bar) Constr. rmsd 3.03176e+02 -3.49132e+01 2.08793e-04 DD step 9248499 load imb.: force 18.8% Step Time Lambda 9248500 184970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10636e+03 1.21215e+04 2.96720e+01 7.72683e+01 -9.14305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40948e+04 -1.52120e+04 -1.25402e+05 3.13805e+04 -9.40220e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 -1.19712e+02 1.96347e-04 DD step 9248999 load imb.: force 18.0% Step Time Lambda 9249000 184980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06584e+03 1.23067e+04 4.12690e+01 4.36428e+01 -9.09089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44204e+04 -1.53260e+04 -1.25198e+05 3.14085e+04 -9.37894e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 -1.59276e+00 2.08797e-04 DD step 9249499 load imb.: force 18.9% Step Time Lambda 9249500 184990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95501e+03 1.24040e+04 4.63980e+01 7.27723e+01 -9.12731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53988e+04 -1.52913e+04 -1.26485e+05 3.14485e+04 -9.50364e+04 Temperature Pressure (bar) Constr. rmsd 3.00821e+02 6.83275e+01 1.97996e-04 DD step 9249999 load imb.: force 19.4% Step Time Lambda 9250000 185000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39501e+03 1.22072e+04 3.06169e+01 7.79516e+01 -9.08263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52947e+04 -1.52820e+04 -1.25692e+05 3.12917e+04 -9.44006e+04 Temperature Pressure (bar) Constr. rmsd 2.99320e+02 6.04649e+01 1.88396e-04 DD step 9250499 load imb.: force 17.7% Step Time Lambda 9250500 185010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06285e+03 1.24216e+04 3.04667e+01 6.50519e+01 -9.12911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52861e+04 -1.53465e+04 -1.26344e+05 3.14560e+04 -9.48877e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 -4.51668e+01 2.07413e-04 DD step 9250999 load imb.: force 16.8% Step Time Lambda 9251000 185020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02920e+03 1.21698e+04 4.36207e+01 5.08624e+01 -9.15877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51397e+04 -1.52774e+04 -1.26711e+05 3.12494e+04 -9.54621e+04 Temperature Pressure (bar) Constr. rmsd 2.98915e+02 1.12518e+02 1.94869e-04 DD step 9251499 load imb.: force 19.2% Step Time Lambda 9251500 185030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89663e+03 1.21030e+04 3.48000e+01 5.28623e+01 -9.12470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46249e+04 -1.51297e+04 -1.25914e+05 3.16823e+04 -9.42320e+04 Temperature Pressure (bar) Constr. rmsd 3.03056e+02 1.74784e+00 2.02451e-04 DD step 9251999 load imb.: force 17.3% Step Time Lambda 9252000 185040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96137e+03 1.22329e+04 4.35642e+01 4.96803e+01 -9.12776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45488e+04 -1.52314e+04 -1.25770e+05 3.10919e+04 -9.46784e+04 Temperature Pressure (bar) Constr. rmsd 2.97410e+02 -7.33781e+01 1.93943e-04 DD step 9252499 load imb.: force 18.9% Step Time Lambda 9252500 185050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04043e+03 1.22201e+04 1.97776e+01 7.08384e+01 -9.11849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40909e+04 -1.52354e+04 -1.25160e+05 3.12487e+04 -9.39114e+04 Temperature Pressure (bar) Constr. rmsd 2.98909e+02 -1.02881e+02 1.98155e-04 DD step 9252999 load imb.: force 21.0% Step Time Lambda 9253000 185060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96413e+03 1.22556e+04 4.37585e+01 6.29072e+01 -9.05924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50503e+04 -1.52655e+04 -1.25582e+05 3.16026e+04 -9.39793e+04 Temperature Pressure (bar) Constr. rmsd 3.02294e+02 -6.48504e+00 1.95287e-04 DD step 9253499 load imb.: force 18.4% Step Time Lambda 9253500 185070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15668e+03 1.22641e+04 4.24072e+01 6.68929e+01 -9.15579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44780e+04 -1.52362e+04 -1.25742e+05 3.11772e+04 -9.45648e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 3.22743e+01 1.94605e-04 DD step 9253999 load imb.: force 21.0% Step Time Lambda 9254000 185080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00079e+03 1.22704e+04 3.30805e+01 4.77789e+01 -9.14250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46792e+04 -1.52849e+04 -1.26037e+05 3.12305e+04 -9.48066e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 -6.68436e+01 1.91548e-04 DD step 9254499 load imb.: force 20.2% Step Time Lambda 9254500 185090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96001e+03 1.20752e+04 2.96540e+01 7.09472e+01 -9.12298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48093e+04 -1.52355e+04 -1.26139e+05 3.12793e+04 -9.48595e+04 Temperature Pressure (bar) Constr. rmsd 2.99202e+02 9.88922e+00 1.92171e-04 DD step 9254999 load imb.: force 18.9% Step Time Lambda 9255000 185100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17237e+03 1.22500e+04 4.16229e+01 6.69660e+01 -9.11678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46042e+04 -1.52936e+04 -1.25535e+05 3.13208e+04 -9.42139e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 -3.76550e+01 1.90206e-04 DD step 9255499 load imb.: force 19.7% Step Time Lambda 9255500 185110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10621e+03 1.25766e+04 2.78387e+01 6.00132e+01 -9.10477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52390e+04 -1.55403e+04 -1.26056e+05 3.13869e+04 -9.46694e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 -4.56092e+01 1.98689e-04 DD step 9255999 load imb.: force 17.8% Step Time Lambda 9256000 185120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08339e+03 1.23784e+04 3.15412e+01 6.41195e+01 -9.09958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53123e+04 -1.52993e+04 -1.26050e+05 3.13551e+04 -9.46949e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 9.70736e+00 2.00918e-04 DD step 9256499 load imb.: force 20.5% Step Time Lambda 9256500 185130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15386e+03 1.21863e+04 2.82878e+01 6.50159e+01 -9.13766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42762e+04 -1.52926e+04 -1.25512e+05 3.16038e+04 -9.39081e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 -3.88345e+01 1.94047e-04 DD step 9256999 load imb.: force 21.6% Step Time Lambda 9257000 185140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00406e+03 1.19048e+04 2.96853e+01 5.75337e+01 -9.12606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41427e+04 -1.50779e+04 -1.25485e+05 3.18891e+04 -9.35961e+04 Temperature Pressure (bar) Constr. rmsd 3.05035e+02 1.43984e+01 1.99440e-04 DD step 9257499 load imb.: force 19.5% Step Time Lambda 9257500 185150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98021e+03 1.23643e+04 2.77678e+01 8.09683e+01 -9.12289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50404e+04 -1.52960e+04 -1.26112e+05 3.16046e+04 -9.45076e+04 Temperature Pressure (bar) Constr. rmsd 3.02313e+02 1.13426e+01 2.07183e-04 DD step 9257999 load imb.: force 19.9% Step Time Lambda 9258000 185160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02696e+03 1.20847e+04 3.43516e+01 3.88311e+01 -9.14520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47687e+04 -1.52978e+04 -1.26334e+05 3.15739e+04 -9.47598e+04 Temperature Pressure (bar) Constr. rmsd 3.02020e+02 9.47794e+01 1.90366e-04 DD step 9258499 load imb.: force 18.8% Step Time Lambda 9258500 185170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42470e+03 1.22564e+04 3.80471e+01 6.39451e+01 -9.16317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45911e+04 -1.54541e+04 -1.25894e+05 3.11022e+04 -9.47916e+04 Temperature Pressure (bar) Constr. rmsd 2.97508e+02 -4.14304e+01 1.87392e-04 DD step 9258999 load imb.: force 21.4% Step Time Lambda 9259000 185180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04083e+03 1.22614e+04 5.20915e+01 5.94864e+01 -9.11707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42776e+04 -1.52056e+04 -1.25240e+05 3.14227e+04 -9.38174e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 3.72497e+01 1.92721e-04 DD step 9259499 load imb.: force 28.2% Step Time Lambda 9259500 185190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13750e+03 1.23330e+04 5.17443e+01 5.49170e+01 -9.08510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54924e+04 -1.53980e+04 -1.26164e+05 3.17368e+04 -9.44274e+04 Temperature Pressure (bar) Constr. rmsd 3.03578e+02 4.39376e+01 1.90059e-04 DD step 9259999 load imb.: force 20.8% Step Time Lambda 9260000 185200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05884e+03 1.23607e+04 2.97985e+01 6.42183e+01 -9.14072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50175e+04 -1.52679e+04 -1.26179e+05 3.14340e+04 -9.47451e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 -2.82613e+01 1.97447e-04 DD step 9260499 load imb.: force 21.0% Step Time Lambda 9260500 185210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91985e+03 1.26423e+04 3.20075e+01 8.10350e+01 -9.09468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47126e+04 -1.54148e+04 -1.25399e+05 3.10690e+04 -9.43300e+04 Temperature Pressure (bar) Constr. rmsd 2.97190e+02 -3.19438e+01 1.88812e-04 DD step 9260999 load imb.: force 17.6% Step Time Lambda 9261000 185220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05307e+03 1.23304e+04 4.32732e+01 6.24306e+01 -9.12799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41530e+04 -1.51149e+04 -1.25059e+05 3.10097e+04 -9.40490e+04 Temperature Pressure (bar) Constr. rmsd 2.96623e+02 -3.49509e+01 2.01270e-04 DD step 9261499 load imb.: force 19.5% Step Time Lambda 9261500 185230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92423e+03 1.21461e+04 3.43397e+01 5.99931e+01 -9.09351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47490e+04 -1.52140e+04 -1.25733e+05 3.12499e+04 -9.44834e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 -2.53383e+01 1.97007e-04 DD step 9261999 load imb.: force 19.1% Step Time Lambda 9262000 185240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96140e+03 1.23879e+04 3.24250e+01 4.28600e+01 -9.11045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48712e+04 -1.51947e+04 -1.25746e+05 3.13164e+04 -9.44294e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 5.71132e+01 2.00306e-04 DD step 9262499 load imb.: force 18.0% Step Time Lambda 9262500 185250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10446e+03 1.22076e+04 3.01419e+01 8.38875e+01 -9.06853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46944e+04 -1.52741e+04 -1.25228e+05 3.14793e+04 -9.37485e+04 Temperature Pressure (bar) Constr. rmsd 3.01115e+02 1.35118e+01 1.87225e-04 DD step 9262999 load imb.: force 17.2% Step Time Lambda 9263000 185260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07082e+03 1.21955e+04 3.26385e+01 6.57615e+01 -9.15818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48659e+04 -1.52457e+04 -1.26329e+05 3.14392e+04 -9.48894e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 7.88699e+01 2.09925e-04 DD step 9263499 load imb.: force 22.3% Step Time Lambda 9263500 185270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09262e+03 1.24188e+04 3.68745e+01 5.14931e+01 -9.04207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59030e+04 -1.54549e+04 -1.26179e+05 3.14542e+04 -9.47247e+04 Temperature Pressure (bar) Constr. rmsd 3.00875e+02 2.35363e+01 1.89351e-04 DD step 9263999 load imb.: force 17.2% Step Time Lambda 9264000 185280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27166e+03 1.21439e+04 2.73342e+01 6.95993e+01 -9.12009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46125e+04 -1.51677e+04 -1.25469e+05 3.12905e+04 -9.41780e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 7.79367e+01 2.01822e-04 DD step 9264499 load imb.: force 23.5% Step Time Lambda 9264500 185290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19936e+03 1.23012e+04 2.17290e+01 5.79659e+01 -9.11277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48707e+04 -1.52848e+04 -1.25703e+05 3.18253e+04 -9.38777e+04 Temperature Pressure (bar) Constr. rmsd 3.04424e+02 3.65237e+01 2.04111e-04 DD step 9264999 load imb.: force 20.1% Step Time Lambda 9265000 185300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90606e+03 1.22733e+04 3.49543e+01 5.65122e+01 -9.02681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51562e+04 -1.52270e+04 -1.25380e+05 3.19134e+04 -9.34671e+04 Temperature Pressure (bar) Constr. rmsd 3.05267e+02 2.48354e+01 2.11983e-04 DD step 9265499 load imb.: force 22.5% Step Time Lambda 9265500 185310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98900e+03 1.23527e+04 3.35778e+01 6.70848e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48600e+04 -1.51970e+04 -1.25772e+05 3.14848e+04 -9.42868e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 1.21368e+01 1.87409e-04 DD step 9265999 load imb.: force 19.0% Step Time Lambda 9266000 185320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02176e+03 1.21267e+04 2.53258e+01 7.02375e+01 -9.12542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49443e+04 -1.52023e+04 -1.26157e+05 3.08751e+04 -9.52817e+04 Temperature Pressure (bar) Constr. rmsd 2.95335e+02 2.77888e+01 1.91689e-04 DD step 9266499 load imb.: force 19.2% Step Time Lambda 9266500 185330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20978e+03 1.22331e+04 4.47339e+01 3.91692e+01 -9.15046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44107e+04 -1.51820e+04 -1.25571e+05 3.17704e+04 -9.38002e+04 Temperature Pressure (bar) Constr. rmsd 3.03899e+02 -1.37398e+01 2.17587e-04 DD step 9266999 load imb.: force 18.2% Step Time Lambda 9267000 185340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35673e+03 1.19456e+04 3.62294e+01 5.71379e+01 -9.14655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39640e+04 -1.51581e+04 -1.25192e+05 3.16293e+04 -9.35626e+04 Temperature Pressure (bar) Constr. rmsd 3.02550e+02 4.97499e+01 2.01623e-04 DD step 9267499 load imb.: force 19.4% Step Time Lambda 9267500 185350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04868e+03 1.21389e+04 2.83718e+01 6.12991e+01 -9.07762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51103e+04 -1.53021e+04 -1.25911e+05 3.15358e+04 -9.43755e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 3.47513e+01 1.97071e-04 DD step 9267999 load imb.: force 20.2% Step Time Lambda 9268000 185360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06325e+03 1.24083e+04 3.76152e+01 6.14130e+01 -9.10666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49788e+04 -1.53144e+04 -1.25789e+05 3.11723e+04 -9.46169e+04 Temperature Pressure (bar) Constr. rmsd 2.98178e+02 -1.29207e+02 1.91657e-04 DD step 9268499 load imb.: force 17.0% Step Time Lambda 9268500 185370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12763e+03 1.24055e+04 4.53416e+01 4.66756e+01 -9.14168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51421e+04 -1.53295e+04 -1.26263e+05 3.13583e+04 -9.49050e+04 Temperature Pressure (bar) Constr. rmsd 2.99957e+02 -3.61042e+01 2.01440e-04 DD step 9268999 load imb.: force 19.9% Step Time Lambda 9269000 185380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19098e+03 1.23401e+04 3.47811e+01 5.85316e+01 -9.15829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48364e+04 -1.54700e+04 -1.26265e+05 3.11551e+04 -9.51098e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 1.91891e+01 1.91100e-04 DD step 9269499 load imb.: force 20.5% Step Time Lambda 9269500 185390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07595e+03 1.21890e+04 4.60146e+01 6.55051e+01 -9.13406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43895e+04 -1.51152e+04 -1.25469e+05 3.14995e+04 -9.39694e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 -1.04710e+01 1.86416e-04 DD step 9269999 load imb.: force 20.0% Step Time Lambda 9270000 185400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14007e+03 1.21895e+04 6.22120e+01 6.59463e+01 -9.07117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45398e+04 -1.52533e+04 -1.25047e+05 3.10378e+04 -9.40092e+04 Temperature Pressure (bar) Constr. rmsd 2.96892e+02 1.88079e+01 1.93368e-04 DD step 9270499 load imb.: force 21.4% Step Time Lambda 9270500 185410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11435e+03 1.23681e+04 3.39330e+01 6.78869e+01 -9.09804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49718e+04 -1.54288e+04 -1.25797e+05 3.14093e+04 -9.43874e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 4.07746e+01 1.97873e-04 DD step 9270999 load imb.: force 19.0% Step Time Lambda 9271000 185420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15990e+03 1.21505e+04 4.70743e+01 6.21709e+01 -9.11482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41759e+04 -1.52291e+04 -1.25134e+05 3.15200e+04 -9.36137e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 3.08523e+01 1.94000e-04 DD step 9271499 load imb.: force 20.0% Step Time Lambda 9271500 185430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99714e+03 1.24448e+04 3.91670e+01 7.00858e+01 -9.11221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47353e+04 -1.53782e+04 -1.25685e+05 3.18720e+04 -9.38125e+04 Temperature Pressure (bar) Constr. rmsd 3.04872e+02 1.31431e+01 2.05578e-04 DD step 9271999 load imb.: force 20.8% Step Time Lambda 9272000 185440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01490e+03 1.22125e+04 3.40487e+01 5.73288e+01 -9.09438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47906e+04 -1.52805e+04 -1.25696e+05 3.15847e+04 -9.41115e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 3.41226e+01 1.98743e-04 DD step 9272499 load imb.: force 21.4% Step Time Lambda 9272500 185450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21811e+03 1.22719e+04 4.66765e+01 4.81985e+01 -9.10317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45306e+04 -1.54479e+04 -1.25425e+05 3.16060e+04 -9.38193e+04 Temperature Pressure (bar) Constr. rmsd 3.02327e+02 -2.04842e+01 2.03629e-04 DD step 9272999 load imb.: force 21.4% Step Time Lambda 9273000 185460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03112e+03 1.23669e+04 2.41197e+01 6.83945e+01 -9.11321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44159e+04 -1.53160e+04 -1.25373e+05 3.10766e+04 -9.42969e+04 Temperature Pressure (bar) Constr. rmsd 2.97262e+02 -6.27411e+01 1.97721e-04 DD step 9273499 load imb.: force 29.3% Step Time Lambda 9273500 185470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04168e+03 1.21358e+04 3.53600e+01 8.66824e+01 -9.14404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45308e+04 -1.51530e+04 -1.25825e+05 3.17871e+04 -9.40376e+04 Temperature Pressure (bar) Constr. rmsd 3.04059e+02 8.10842e+01 2.00143e-04 DD step 9273999 load imb.: force 17.7% Step Time Lambda 9274000 185480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07270e+03 1.24092e+04 5.17604e+01 5.05389e+01 -9.11097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51625e+04 -1.52015e+04 -1.25890e+05 3.17370e+04 -9.41525e+04 Temperature Pressure (bar) Constr. rmsd 3.03580e+02 5.25690e+01 2.03255e-04 DD step 9274499 load imb.: force 20.8% Step Time Lambda 9274500 185490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10798e+03 1.22850e+04 4.52770e+01 4.52328e+01 -9.11569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52104e+04 -1.50875e+04 -1.25971e+05 3.16069e+04 -9.43644e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 -1.55416e+01 1.99801e-04 DD step 9274999 load imb.: force 19.9% Step Time Lambda 9275000 185500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22331e+03 1.22307e+04 4.24313e+01 5.58042e+01 -9.12108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44463e+04 -1.52273e+04 -1.25332e+05 3.13965e+04 -9.39356e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 3.33654e+01 1.96130e-04 DD step 9275499 load imb.: force 18.4% Step Time Lambda 9275500 185510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15010e+03 1.24377e+04 4.38690e+01 4.86749e+01 -9.10043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52249e+04 -1.55392e+04 -1.26088e+05 3.11023e+04 -9.49857e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 -2.71603e+01 2.01753e-04 DD step 9275999 load imb.: force 22.6% Step Time Lambda 9276000 185520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96468e+03 1.21391e+04 3.59148e+01 5.59313e+01 -9.07904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46614e+04 -1.51365e+04 -1.25393e+05 3.15794e+04 -9.38133e+04 Temperature Pressure (bar) Constr. rmsd 3.02073e+02 -3.87652e+01 1.99184e-04 DD step 9276499 load imb.: force 18.9% Step Time Lambda 9276500 185530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16516e+03 1.22346e+04 3.19575e+01 4.69511e+01 -9.12201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50382e+04 -1.53374e+04 -1.26117e+05 3.15897e+04 -9.45272e+04 Temperature Pressure (bar) Constr. rmsd 3.02171e+02 -9.78971e+01 1.96437e-04 DD step 9276999 load imb.: force 22.5% Step Time Lambda 9277000 185540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00740e+03 1.24733e+04 2.59780e+01 5.38505e+01 -9.11617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42837e+04 -1.54061e+04 -1.25291e+05 3.06064e+04 -9.46846e+04 Temperature Pressure (bar) Constr. rmsd 2.92765e+02 2.05995e+01 1.78688e-04 DD step 9277499 load imb.: force 19.2% Step Time Lambda 9277500 185550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91838e+03 1.22687e+04 3.90285e+01 5.99560e+01 -9.11069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41535e+04 -1.52682e+04 -1.25243e+05 3.09656e+04 -9.42770e+04 Temperature Pressure (bar) Constr. rmsd 2.96201e+02 -3.45600e+01 1.87541e-04 DD step 9277999 load imb.: force 19.6% Step Time Lambda 9278000 185560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06820e+03 1.22294e+04 3.39308e+01 7.65509e+01 -9.10306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41069e+04 -1.51186e+04 -1.24848e+05 3.19172e+04 -9.29308e+04 Temperature Pressure (bar) Constr. rmsd 3.05303e+02 4.03588e+01 1.91778e-04 DD step 9278499 load imb.: force 19.0% Step Time Lambda 9278500 185570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01419e+03 1.21711e+04 2.86105e+01 6.78671e+01 -9.07023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48443e+04 -1.53121e+04 -1.25577e+05 3.14775e+04 -9.40995e+04 Temperature Pressure (bar) Constr. rmsd 3.01097e+02 -1.31882e+00 1.90103e-04 DD step 9278999 load imb.: force 18.2% Step Time Lambda 9279000 185580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01598e+03 1.23152e+04 3.00963e+01 7.34111e+01 -9.10883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47537e+04 -1.53914e+04 -1.25799e+05 3.12310e+04 -9.45678e+04 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 -7.49637e+01 1.93402e-04 DD step 9279499 load imb.: force 20.2% Step Time Lambda 9279500 185590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92169e+03 1.23171e+04 3.13653e+01 5.99687e+01 -9.14751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42659e+04 -1.51268e+04 -1.25538e+05 3.13942e+04 -9.41435e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 1.45041e+01 1.90942e-04 DD step 9279999 load imb.: force 16.6% Step Time Lambda 9280000 185600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91231e+03 1.18887e+04 4.34128e+01 3.98130e+01 -9.16861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38549e+04 -1.50168e+04 -1.25674e+05 3.21647e+04 -9.35089e+04 Temperature Pressure (bar) Constr. rmsd 3.07671e+02 -8.37387e+00 1.98869e-04 DD step 9280499 load imb.: force 20.2% Step Time Lambda 9280500 185610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08710e+03 1.23670e+04 2.87925e+01 4.42348e+01 -9.15398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54142e+04 -1.53025e+04 -1.26729e+05 3.08481e+04 -9.58812e+04 Temperature Pressure (bar) Constr. rmsd 2.95077e+02 7.53269e+00 1.94975e-04 DD step 9280999 load imb.: force 26.1% Step Time Lambda 9281000 185620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01579e+03 1.22860e+04 2.63979e+01 5.91249e+01 -9.12096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46443e+04 -1.52074e+04 -1.25674e+05 3.17274e+04 -9.39466e+04 Temperature Pressure (bar) Constr. rmsd 3.03488e+02 3.25919e+01 2.07504e-04 DD step 9281499 load imb.: force 20.9% Step Time Lambda 9281500 185630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03050e+03 1.22046e+04 2.90932e+01 5.68626e+01 -9.11947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45598e+04 -1.53029e+04 -1.25736e+05 3.15741e+04 -9.41622e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 -7.93410e+00 2.02552e-04 DD step 9281999 load imb.: force 22.2% Step Time Lambda 9282000 185640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15462e+03 1.24126e+04 3.99352e+01 6.46306e+01 -9.09653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52419e+04 -1.53769e+04 -1.25912e+05 3.12740e+04 -9.46383e+04 Temperature Pressure (bar) Constr. rmsd 2.99151e+02 9.85987e+01 2.05986e-04 DD step 9282499 load imb.: force 20.3% Step Time Lambda 9282500 185650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01356e+03 1.23696e+04 5.14836e+01 4.29907e+01 -9.12731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43623e+04 -1.52920e+04 -1.25450e+05 3.14002e+04 -9.40496e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 -1.19447e+02 1.94514e-04 DD step 9282999 load imb.: force 19.7% Step Time Lambda 9283000 185660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97710e+03 1.22568e+04 4.94467e+01 5.85087e+01 -9.15442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51013e+04 -1.53962e+04 -1.26700e+05 3.16259e+04 -9.50739e+04 Temperature Pressure (bar) Constr. rmsd 3.02517e+02 3.12332e+01 1.90578e-04 DD step 9283499 load imb.: force 19.0% Step Time Lambda 9283500 185670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81189e+03 1.21594e+04 4.11230e+01 4.14109e+01 -9.06592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49649e+04 -1.52686e+04 -1.25839e+05 3.12426e+04 -9.45962e+04 Temperature Pressure (bar) Constr. rmsd 2.98851e+02 -5.68021e+01 2.06829e-04 DD step 9283999 load imb.: force 19.9% Step Time Lambda 9284000 185680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03516e+03 1.24255e+04 3.02332e+01 5.65446e+01 -9.06538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54860e+04 -1.52671e+04 -1.25860e+05 3.13956e+04 -9.44640e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 4.82949e+01 1.95773e-04 DD step 9284499 load imb.: force 24.0% Step Time Lambda 9284500 185690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10950e+03 1.23913e+04 4.93474e+01 6.27709e+01 -9.12865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53014e+04 -1.52963e+04 -1.26271e+05 3.13312e+04 -9.49401e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 4.51522e+01 2.07336e-04 DD step 9284999 load imb.: force 19.3% Step Time Lambda 9285000 185700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02512e+03 1.22012e+04 3.88267e+01 5.78808e+01 -9.09691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50687e+04 -1.51646e+04 -1.25879e+05 3.13560e+04 -9.45233e+04 Temperature Pressure (bar) Constr. rmsd 2.99936e+02 1.29776e+02 1.96164e-04 DD step 9285499 load imb.: force 20.5% Step Time Lambda 9285500 185710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04986e+03 1.20192e+04 4.04263e+01 6.88923e+01 -9.09068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40313e+04 -1.51897e+04 -1.24949e+05 3.12746e+04 -9.36749e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 -1.12558e+02 1.87824e-04 DD step 9285999 load imb.: force 21.5% Step Time Lambda 9286000 185720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14844e+03 1.22985e+04 3.26679e+01 5.49312e+01 -9.12098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52144e+04 -1.52978e+04 -1.26187e+05 3.10021e+04 -9.51853e+04 Temperature Pressure (bar) Constr. rmsd 2.96550e+02 -1.74053e+01 1.86214e-04 DD step 9286499 load imb.: force 18.4% Step Time Lambda 9286500 185730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27587e+03 1.23031e+04 1.85316e+01 7.30532e+01 -9.11014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51534e+04 -1.54933e+04 -1.26077e+05 3.09308e+04 -9.51467e+04 Temperature Pressure (bar) Constr. rmsd 2.95868e+02 1.86022e+01 1.91068e-04 DD step 9286999 load imb.: force 18.6% Step Time Lambda 9287000 185740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19262e+03 1.23068e+04 1.68851e+01 6.21358e+01 -9.09326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46726e+04 -1.52878e+04 -1.25315e+05 3.18076e+04 -9.35070e+04 Temperature Pressure (bar) Constr. rmsd 3.04255e+02 5.14772e+00 2.02818e-04 DD step 9287499 load imb.: force 22.7% Step Time Lambda 9287500 185750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24232e+03 1.24073e+04 2.81793e+01 5.53303e+01 -9.12915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48027e+04 -1.52808e+04 -1.25642e+05 3.15355e+04 -9.41064e+04 Temperature Pressure (bar) Constr. rmsd 3.01652e+02 -8.17812e+01 2.01101e-04 DD step 9287999 load imb.: force 18.5% Step Time Lambda 9288000 185760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21502e+03 1.23638e+04 3.09934e+01 6.90455e+01 -9.07377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49741e+04 -1.53630e+04 -1.25396e+05 3.12137e+04 -9.41822e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 -2.09782e+01 1.97493e-04 DD step 9288499 load imb.: force 15.9% Step Time Lambda 9288500 185770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08826e+03 1.21647e+04 4.15538e+01 6.53867e+01 -9.11533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47503e+04 -1.52369e+04 -1.25781e+05 3.18160e+04 -9.39647e+04 Temperature Pressure (bar) Constr. rmsd 3.04335e+02 6.05592e+01 1.97681e-04 DD step 9288999 load imb.: force 17.0% Step Time Lambda 9289000 185780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20419e+03 1.23392e+04 3.23231e+01 5.58423e+01 -9.10493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53524e+04 -1.53057e+04 -1.26076e+05 3.07380e+04 -9.53379e+04 Temperature Pressure (bar) Constr. rmsd 2.94024e+02 -1.17688e+00 1.85876e-04 DD step 9289499 load imb.: force 18.2% Step Time Lambda 9289500 185790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11985e+03 1.23745e+04 3.90558e+01 5.59450e+01 -9.09746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51644e+04 -1.52835e+04 -1.25833e+05 3.09675e+04 -9.48657e+04 Temperature Pressure (bar) Constr. rmsd 2.96219e+02 -2.83748e+01 2.02830e-04 DD step 9289999 load imb.: force 20.5% Step Time Lambda 9290000 185800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13791e+03 1.21822e+04 5.14859e+01 6.73902e+01 -9.10360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47109e+04 -1.52192e+04 -1.25527e+05 3.09697e+04 -9.45574e+04 Temperature Pressure (bar) Constr. rmsd 2.96241e+02 -5.69345e+01 1.98032e-04 DD step 9290499 load imb.: force 20.4% Step Time Lambda 9290500 185810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13833e+03 1.22687e+04 3.60970e+01 5.79518e+01 -9.12260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51035e+04 -1.52760e+04 -1.26104e+05 3.09792e+04 -9.51253e+04 Temperature Pressure (bar) Constr. rmsd 2.96331e+02 -4.76812e+01 1.91095e-04 DD step 9290999 load imb.: force 20.3% Step Time Lambda 9291000 185820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11896e+03 1.23208e+04 3.17957e+01 7.26616e+01 -9.11235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47244e+04 -1.52667e+04 -1.25570e+05 3.17206e+04 -9.38498e+04 Temperature Pressure (bar) Constr. rmsd 3.03423e+02 -5.64733e+01 2.03003e-04 DD step 9291499 load imb.: force 19.5% Step Time Lambda 9291500 185830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95059e+03 1.22911e+04 3.98428e+01 4.45308e+01 -9.05990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50077e+04 -1.51752e+04 -1.25456e+05 3.15690e+04 -9.38869e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 -1.34826e+01 2.01174e-04 DD step 9291999 load imb.: force 22.6% Step Time Lambda 9292000 185840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04376e+03 1.23216e+04 3.77156e+01 4.95785e+01 -9.09365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49666e+04 -1.52539e+04 -1.25704e+05 3.14295e+04 -9.42748e+04 Temperature Pressure (bar) Constr. rmsd 3.00639e+02 9.18628e+01 2.03767e-04 DD step 9292499 load imb.: force 18.9% Step Time Lambda 9292500 185850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29640e+03 1.23200e+04 2.96407e+01 5.73368e+01 -9.16516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46045e+04 -1.52445e+04 -1.25797e+05 3.10971e+04 -9.47002e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 3.34270e+01 1.99871e-04 DD step 9292999 load imb.: force 21.2% Step Time Lambda 9293000 185860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96773e+03 1.21177e+04 2.78936e+01 4.34669e+01 -9.07543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45622e+04 -1.51945e+04 -1.25354e+05 3.15375e+04 -9.38167e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 8.50347e+00 2.04491e-04 DD step 9293499 load imb.: force 22.0% Step Time Lambda 9293500 185870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01387e+03 1.20765e+04 4.60514e+01 5.89487e+01 -9.10129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45615e+04 -1.51148e+04 -1.25494e+05 3.13943e+04 -9.40997e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 1.47960e+00 2.04769e-04 DD step 9293999 load imb.: force 21.7% Step Time Lambda 9294000 185880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01790e+03 1.23019e+04 3.15738e+01 6.51973e+01 -9.09392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52133e+04 -1.53095e+04 -1.26046e+05 3.13930e+04 -9.46525e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 8.04798e+01 2.01456e-04 DD step 9294499 load imb.: force 22.7% Step Time Lambda 9294500 185890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07615e+03 1.21595e+04 1.75146e+01 7.74883e+01 -9.09744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42621e+04 -1.52981e+04 -1.25204e+05 3.12506e+04 -9.39534e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 -1.07702e+01 1.83475e-04 DD step 9294999 load imb.: force 23.0% Step Time Lambda 9295000 185900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83555e+03 1.22341e+04 2.77033e+01 6.22387e+01 -9.10899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53837e+04 -1.52688e+04 -1.26583e+05 3.09957e+04 -9.55871e+04 Temperature Pressure (bar) Constr. rmsd 2.96489e+02 -1.93180e+01 1.94774e-04 DD step 9295499 load imb.: force 20.5% Step Time Lambda 9295500 185910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15150e+03 1.21874e+04 2.32176e+01 4.50597e+01 -9.15965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46918e+04 -1.51975e+04 -1.26079e+05 3.11376e+04 -9.49411e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 1.59739e+01 2.00124e-04 DD step 9295999 load imb.: force 18.3% Step Time Lambda 9296000 185920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02410e+03 1.22944e+04 1.68313e+01 5.91996e+01 -9.14051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55778e+04 -1.52135e+04 -1.26802e+05 3.11813e+04 -9.56207e+04 Temperature Pressure (bar) Constr. rmsd 2.98264e+02 -9.40931e+00 2.00966e-04 DD step 9296499 load imb.: force 20.1% Step Time Lambda 9296500 185930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15114e+03 1.21501e+04 3.57885e+01 3.84003e+01 -9.18638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44526e+04 -1.52738e+04 -1.26215e+05 3.15530e+04 -9.46618e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 -9.17294e+01 1.90697e-04 DD step 9296999 load imb.: force 21.7% Step Time Lambda 9297000 185940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20329e+03 1.21271e+04 1.51170e+01 5.62527e+01 -9.11937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49565e+04 -1.52448e+04 -1.25993e+05 3.16206e+04 -9.43726e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 -5.52299e+01 1.99998e-04 DD step 9297499 load imb.: force 23.2% Step Time Lambda 9297500 185950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01074e+03 1.22614e+04 3.71096e+01 7.88781e+01 -9.10018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46053e+04 -1.51310e+04 -1.25350e+05 3.14134e+04 -9.39366e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 -1.46959e+01 1.97985e-04 DD step 9297999 load imb.: force 20.4% Step Time Lambda 9298000 185960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22386e+03 1.23463e+04 4.35964e+01 8.15137e+01 -9.09442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50597e+04 -1.53936e+04 -1.25702e+05 3.14360e+04 -9.42662e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 3.99734e+00 2.01251e-04 DD step 9298499 load imb.: force 19.5% Step Time Lambda 9298500 185970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10644e+03 1.24603e+04 3.87676e+01 4.96044e+01 -9.10649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48614e+04 -1.52752e+04 -1.25546e+05 3.15344e+04 -9.40119e+04 Temperature Pressure (bar) Constr. rmsd 3.01642e+02 -1.71317e+01 1.92326e-04 DD step 9298999 load imb.: force 24.3% Step Time Lambda 9299000 185980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15651e+03 1.23920e+04 2.85732e+01 6.73705e+01 -9.10350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49988e+04 -1.53166e+04 -1.25706e+05 3.14383e+04 -9.42677e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 -3.44645e+01 2.05881e-04 DD step 9299499 load imb.: force 18.2% Step Time Lambda 9299500 185990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02632e+03 1.22867e+04 3.26561e+01 6.83767e+01 -9.08290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44707e+04 -1.52505e+04 -1.25136e+05 3.10707e+04 -9.40654e+04 Temperature Pressure (bar) Constr. rmsd 2.97207e+02 3.54402e+01 1.93180e-04 DD step 9299999 load imb.: force 18.9% Step Time Lambda 9300000 186000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94890e+03 1.23969e+04 3.09829e+01 6.87604e+01 -9.09932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46824e+04 -1.52664e+04 -1.25497e+05 3.14394e+04 -9.40572e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 7.51026e+01 1.94153e-04 DD step 9300499 load imb.: force 20.2% Step Time Lambda 9300500 186010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26043e+03 1.22956e+04 2.50387e+01 5.25485e+01 -9.13735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49514e+04 -1.52367e+04 -1.25928e+05 3.09112e+04 -9.50169e+04 Temperature Pressure (bar) Constr. rmsd 2.95680e+02 -1.17224e+02 1.86111e-04 DD step 9300999 load imb.: force 21.4% Step Time Lambda 9301000 186020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09353e+03 1.22586e+04 3.10744e+01 5.85393e+01 -9.08843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44078e+04 -1.53364e+04 -1.25187e+05 3.13942e+04 -9.37926e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 -3.63730e+01 2.06695e-04 DD step 9301499 load imb.: force 22.8% Step Time Lambda 9301500 186030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03013e+03 1.22540e+04 3.88835e+01 4.49380e+01 -9.08394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49380e+04 -1.53252e+04 -1.25735e+05 3.17111e+04 -9.40235e+04 Temperature Pressure (bar) Constr. rmsd 3.03332e+02 5.66065e+01 1.99617e-04 DD step 9301999 load imb.: force 20.2% Step Time Lambda 9302000 186040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11098e+03 1.22192e+04 3.99782e+01 6.58004e+01 -9.11193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48128e+04 -1.52866e+04 -1.25783e+05 3.15830e+04 -9.41998e+04 Temperature Pressure (bar) Constr. rmsd 3.02107e+02 -3.62481e+01 1.94671e-04 DD step 9302499 load imb.: force 18.7% Step Time Lambda 9302500 186050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93810e+03 1.23481e+04 2.27704e+01 6.05701e+01 -9.14280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40459e+04 -1.50698e+04 -1.25174e+05 3.15596e+04 -9.36145e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 -5.16872e+01 1.98600e-04 DD step 9302999 load imb.: force 19.7% Step Time Lambda 9303000 186060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07632e+03 1.23155e+04 3.43921e+01 5.54921e+01 -9.15682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44731e+04 -1.52448e+04 -1.25804e+05 3.10833e+04 -9.47211e+04 Temperature Pressure (bar) Constr. rmsd 2.97327e+02 -5.53444e+01 1.81334e-04 DD step 9303499 load imb.: force 19.3% Step Time Lambda 9303500 186070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19352e+03 1.23659e+04 2.08772e+01 7.31170e+01 -9.07531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52831e+04 -1.53993e+04 -1.25782e+05 3.11236e+04 -9.46584e+04 Temperature Pressure (bar) Constr. rmsd 2.97713e+02 3.44678e+01 1.93690e-04 DD step 9303999 load imb.: force 17.8% Step Time Lambda 9304000 186080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03069e+03 1.21945e+04 2.42255e+01 5.25036e+01 -9.11159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45327e+04 -1.52829e+04 -1.25630e+05 3.15698e+04 -9.40599e+04 Temperature Pressure (bar) Constr. rmsd 3.01980e+02 -1.76782e+01 2.10220e-04 DD step 9304499 load imb.: force 19.3% Step Time Lambda 9304500 186090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07826e+03 1.23031e+04 4.14820e+01 5.37809e+01 -9.13178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42925e+04 -1.52470e+04 -1.25381e+05 3.11882e+04 -9.41926e+04 Temperature Pressure (bar) Constr. rmsd 2.98330e+02 -1.56914e+01 1.84111e-04 DD step 9304999 load imb.: force 18.7% Step Time Lambda 9305000 186100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99119e+03 1.21795e+04 2.95383e+01 7.41789e+01 -9.12833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50610e+04 -1.53016e+04 -1.26371e+05 3.11337e+04 -9.52378e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 2.82124e+01 2.01557e-04 DD step 9305499 load imb.: force 17.8% Step Time Lambda 9305500 186110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00494e+03 1.22396e+04 2.30079e+01 7.41214e+01 -9.06944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51670e+04 -1.54134e+04 -1.25933e+05 3.14963e+04 -9.44368e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 4.86343e+01 1.98231e-04 DD step 9305999 load imb.: force 21.3% Step Time Lambda 9306000 186120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93087e+03 1.20215e+04 2.99675e+01 5.83738e+01 -9.06278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47447e+04 -1.51561e+04 -1.25488e+05 3.10670e+04 -9.44209e+04 Temperature Pressure (bar) Constr. rmsd 2.97171e+02 3.55815e+01 1.91352e-04 DD step 9306499 load imb.: force 17.1% Step Time Lambda 9306500 186130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94101e+03 1.23247e+04 2.35874e+01 5.33667e+01 -9.10136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46016e+04 -1.53482e+04 -1.25621e+05 3.11468e+04 -9.44740e+04 Temperature Pressure (bar) Constr. rmsd 2.97934e+02 -3.15465e+01 1.95298e-04 DD step 9306999 load imb.: force 18.7% Step Time Lambda 9307000 186140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20058e+03 1.23612e+04 2.89949e+01 5.13254e+01 -9.09077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52682e+04 -1.52919e+04 -1.25826e+05 3.20340e+04 -9.37917e+04 Temperature Pressure (bar) Constr. rmsd 3.06421e+02 9.96073e+01 1.97326e-04 DD step 9307499 load imb.: force 15.7% Step Time Lambda 9307500 186150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97769e+03 1.22521e+04 4.60434e+01 6.00571e+01 -9.13304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46872e+04 -1.52558e+04 -1.25937e+05 3.12183e+04 -9.47191e+04 Temperature Pressure (bar) Constr. rmsd 2.98618e+02 -9.37253e+01 1.88989e-04 DD step 9307999 load imb.: force 20.8% Step Time Lambda 9308000 186160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17783e+03 1.25177e+04 3.30108e+01 5.89698e+01 -9.10360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49837e+04 -1.55060e+04 -1.25738e+05 3.11180e+04 -9.46203e+04 Temperature Pressure (bar) Constr. rmsd 2.97659e+02 -2.78619e+01 1.94197e-04 DD step 9308499 load imb.: force 17.1% Step Time Lambda 9308500 186170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12008e+03 1.21273e+04 3.55802e+01 8.39346e+01 -9.03432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42309e+04 -1.50634e+04 -1.24271e+05 3.14190e+04 -9.28517e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 -9.10403e+00 1.98787e-04 DD step 9308999 load imb.: force 21.2% Step Time Lambda 9309000 186180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15844e+03 1.22303e+04 2.43809e+01 7.71386e+01 -9.12014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43684e+04 -1.51742e+04 -1.25254e+05 3.14675e+04 -9.37862e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 6.60593e+01 1.88581e-04 DD step 9309499 load imb.: force 18.9% Step Time Lambda 9309500 186190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93972e+03 1.21831e+04 3.04099e+01 4.70468e+01 -9.09662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45244e+04 -1.51717e+04 -1.25462e+05 3.13794e+04 -9.40826e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 6.45938e+01 2.09925e-04 DD step 9309999 load imb.: force 18.4% Step Time Lambda 9310000 186200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23249e+03 1.22838e+04 2.97676e+01 4.90077e+01 -9.08019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48381e+04 -1.53509e+04 -1.25396e+05 3.15105e+04 -9.38853e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 -3.61442e+01 1.92541e-04 DD step 9310499 load imb.: force 20.9% Step Time Lambda 9310500 186210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08256e+03 1.24212e+04 2.98077e+01 6.67914e+01 -9.12532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54097e+04 -1.53132e+04 -1.26376e+05 3.16921e+04 -9.46837e+04 Temperature Pressure (bar) Constr. rmsd 3.03150e+02 -2.17454e+01 1.96155e-04 DD step 9310999 load imb.: force 18.2% Step Time Lambda 9311000 186220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11248e+03 1.21839e+04 3.75041e+01 5.04990e+01 -9.11591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46424e+04 -1.52983e+04 -1.25715e+05 3.08853e+04 -9.48301e+04 Temperature Pressure (bar) Constr. rmsd 2.95432e+02 -1.16533e+02 1.88094e-04 DD step 9311499 load imb.: force 18.7% Step Time Lambda 9311500 186230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18479e+03 1.22365e+04 2.50809e+01 5.11493e+01 -9.07890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48416e+04 -1.51978e+04 -1.25331e+05 3.15952e+04 -9.37358e+04 Temperature Pressure (bar) Constr. rmsd 3.02223e+02 1.00677e+02 1.97544e-04 DD step 9311999 load imb.: force 20.0% Step Time Lambda 9312000 186240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07879e+03 1.22205e+04 2.91074e+01 4.40426e+01 -9.09455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45769e+04 -1.52385e+04 -1.25388e+05 3.16359e+04 -9.37524e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 5.27144e+01 1.97642e-04 DD step 9312499 load imb.: force 18.1% Step Time Lambda 9312500 186250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93689e+03 1.23347e+04 3.01012e+01 6.21030e+01 -9.10044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47331e+04 -1.52387e+04 -1.25612e+05 3.07083e+04 -9.49042e+04 Temperature Pressure (bar) Constr. rmsd 2.93740e+02 -5.83293e+01 1.92000e-04 DD step 9312999 load imb.: force 19.3% Step Time Lambda 9313000 186260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00821e+03 1.21466e+04 2.44400e+01 5.33919e+01 -9.13991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41501e+04 -1.51673e+04 -1.25484e+05 3.10813e+04 -9.44026e+04 Temperature Pressure (bar) Constr. rmsd 2.97308e+02 -1.12802e+02 1.94771e-04 DD step 9313499 load imb.: force 21.8% Step Time Lambda 9313500 186270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09822e+03 1.22863e+04 1.70195e+01 4.57542e+01 -9.12383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46925e+04 -1.52225e+04 -1.25706e+05 3.11516e+04 -9.45545e+04 Temperature Pressure (bar) Constr. rmsd 2.97980e+02 5.25709e+01 1.93672e-04 DD step 9313999 load imb.: force 18.6% Step Time Lambda 9314000 186280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01855e+03 1.24614e+04 2.34940e+01 6.29409e+01 -9.10295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47882e+04 -1.53735e+04 -1.25625e+05 3.13353e+04 -9.42896e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 -3.00156e+01 1.96166e-04 DD step 9314499 load imb.: force 18.8% Step Time Lambda 9314500 186290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01955e+03 1.23565e+04 3.59779e+01 6.89048e+01 -9.06119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46518e+04 -1.52959e+04 -1.25079e+05 3.12599e+04 -9.38188e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 -2.47894e+01 1.89509e-04 DD step 9314999 load imb.: force 18.5% Step Time Lambda 9315000 186300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91640e+03 1.21746e+04 3.10028e+01 7.21193e+01 -9.13188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46322e+04 -1.52710e+04 -1.26028e+05 3.13843e+04 -9.46436e+04 Temperature Pressure (bar) Constr. rmsd 3.00206e+02 -5.86964e+01 1.90807e-04 DD step 9315499 load imb.: force 20.8% Step Time Lambda 9315500 186310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09788e+03 1.22450e+04 3.63841e+01 6.54128e+01 -9.11483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50440e+04 -1.53211e+04 -1.26069e+05 3.15999e+04 -9.44687e+04 Temperature Pressure (bar) Constr. rmsd 3.02269e+02 1.59934e+01 1.96184e-04 DD step 9315999 load imb.: force 19.3% Step Time Lambda 9316000 186320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07020e+03 1.21213e+04 3.35844e+01 5.99252e+01 -9.07291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45812e+04 -1.52292e+04 -1.25254e+05 3.12119e+04 -9.40426e+04 Temperature Pressure (bar) Constr. rmsd 2.98557e+02 -2.26203e+01 1.88251e-04 DD step 9316499 load imb.: force 20.5% Step Time Lambda 9316500 186330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28992e+03 1.22975e+04 3.44128e+01 6.29680e+01 -9.11203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50372e+04 -1.53789e+04 -1.25852e+05 3.13526e+04 -9.44989e+04 Temperature Pressure (bar) Constr. rmsd 2.99903e+02 4.05318e+01 2.01460e-04 DD step 9316999 load imb.: force 21.8% Step Time Lambda 9317000 186340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93816e+03 1.22881e+04 2.20461e+01 7.72810e+01 -9.16590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46729e+04 -1.51230e+04 -1.26129e+05 3.16249e+04 -9.45044e+04 Temperature Pressure (bar) Constr. rmsd 3.02508e+02 6.92910e+00 1.92485e-04 DD step 9317499 load imb.: force 19.5% Step Time Lambda 9317500 186350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01707e+03 1.22133e+04 3.41160e+01 4.41665e+01 -9.15607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44180e+04 -1.52814e+04 -1.25951e+05 3.11730e+04 -9.47784e+04 Temperature Pressure (bar) Constr. rmsd 2.98185e+02 -5.08508e+01 1.96168e-04 DD step 9317999 load imb.: force 18.8% Step Time Lambda 9318000 186360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14771e+03 1.21933e+04 2.32435e+01 6.35784e+01 -9.13957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47218e+04 -1.52444e+04 -1.25934e+05 3.10547e+04 -9.48793e+04 Temperature Pressure (bar) Constr. rmsd 2.97054e+02 -3.18166e+01 1.84278e-04 DD step 9318499 load imb.: force 18.9% Step Time Lambda 9318500 186370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85383e+03 1.22280e+04 5.25911e+01 7.07833e+01 -9.08710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44456e+04 -1.52630e+04 -1.25374e+05 3.15602e+04 -9.38142e+04 Temperature Pressure (bar) Constr. rmsd 3.01889e+02 5.14793e+01 2.02387e-04 DD step 9318999 load imb.: force 18.3% Step Time Lambda 9319000 186380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21001e+03 1.24933e+04 3.72487e+01 5.56407e+01 -9.09111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49274e+04 -1.53468e+04 -1.25389e+05 3.10123e+04 -9.43768e+04 Temperature Pressure (bar) Constr. rmsd 2.96648e+02 7.71610e+01 2.01255e-04 DD step 9319499 load imb.: force 21.6% Step Time Lambda 9319500 186390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16925e+03 1.24567e+04 3.94930e+01 7.04725e+01 -9.06662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49469e+04 -1.54946e+04 -1.25372e+05 3.15313e+04 -9.38405e+04 Temperature Pressure (bar) Constr. rmsd 3.01612e+02 -5.28144e+01 1.98566e-04 DD step 9319999 load imb.: force 21.6% Step Time Lambda 9320000 186400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03201e+03 1.24202e+04 3.33872e+01 5.15103e+01 -9.08480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54673e+04 -1.54168e+04 -1.26195e+05 3.17932e+04 -9.44017e+04 Temperature Pressure (bar) Constr. rmsd 3.04118e+02 2.43685e+01 2.00438e-04 DD step 9320499 load imb.: force 22.0% Step Time Lambda 9320500 186410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03301e+03 1.22044e+04 1.49539e+01 6.15356e+01 -9.10847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49649e+04 -1.53235e+04 -1.26059e+05 3.16813e+04 -9.43779e+04 Temperature Pressure (bar) Constr. rmsd 3.03047e+02 -5.89636e+01 1.89372e-04 DD step 9320999 load imb.: force 18.5% Step Time Lambda 9321000 186420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09760e+03 1.22067e+04 3.77657e+01 5.60843e+01 -9.08819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46472e+04 -1.52040e+04 -1.25335e+05 3.17652e+04 -9.35697e+04 Temperature Pressure (bar) Constr. rmsd 3.03850e+02 -3.05590e+01 1.92636e-04 DD step 9321499 load imb.: force 19.3% Step Time Lambda 9321500 186430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91416e+03 1.21699e+04 2.69565e+01 7.86628e+01 -9.15555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43232e+04 -1.51308e+04 -1.25820e+05 3.14571e+04 -9.43627e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 3.78617e+01 2.04105e-04 DD step 9321999 load imb.: force 15.4% Step Time Lambda 9322000 186440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06565e+03 1.23606e+04 2.81608e+01 5.06579e+01 -9.09088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51248e+04 -1.53659e+04 -1.25894e+05 3.13253e+04 -9.45691e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 -2.84614e+00 1.92603e-04 DD step 9322499 load imb.: force 21.6% Step Time Lambda 9322500 186450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16925e+03 1.23845e+04 2.28716e+01 5.48295e+01 -9.14717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44449e+04 -1.54277e+04 -1.25713e+05 3.09111e+04 -9.48018e+04 Temperature Pressure (bar) Constr. rmsd 2.95680e+02 -4.46890e+01 1.90076e-04 DD step 9322999 load imb.: force 18.7% Step Time Lambda 9323000 186460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98237e+03 1.22229e+04 1.54983e+01 6.04178e+01 -9.09580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44499e+04 -1.52910e+04 -1.25418e+05 3.10743e+04 -9.43434e+04 Temperature Pressure (bar) Constr. rmsd 2.97241e+02 -6.07132e+01 1.95478e-04 DD step 9323499 load imb.: force 19.5% Step Time Lambda 9323500 186470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99226e+03 1.22960e+04 2.08891e+01 4.02279e+01 -9.12922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43332e+04 -1.52782e+04 -1.25554e+05 3.09523e+04 -9.46019e+04 Temperature Pressure (bar) Constr. rmsd 2.96074e+02 4.84989e+01 1.86680e-04 DD step 9323999 load imb.: force 23.6% Step Time Lambda 9324000 186480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89221e+03 1.22626e+04 3.21770e+01 6.89094e+01 -9.07259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48619e+04 -1.52300e+04 -1.25562e+05 3.17381e+04 -9.38238e+04 Temperature Pressure (bar) Constr. rmsd 3.03590e+02 -7.24947e+01 1.99270e-04 DD step 9324499 load imb.: force 21.1% Step Time Lambda 9324500 186490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98890e+03 1.20267e+04 1.62829e+01 6.70326e+01 -9.16794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41052e+04 -1.50634e+04 -1.25749e+05 3.10435e+04 -9.47055e+04 Temperature Pressure (bar) Constr. rmsd 2.96947e+02 -3.72225e+01 1.86471e-04 DD step 9324999 load imb.: force 17.5% Step Time Lambda 9325000 186500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17929e+03 1.20405e+04 2.33230e+01 4.18905e+01 -9.11102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51789e+04 -1.52327e+04 -1.26237e+05 3.11083e+04 -9.51285e+04 Temperature Pressure (bar) Constr. rmsd 2.97566e+02 8.29991e+00 1.94297e-04 DD step 9325499 load imb.: force 20.9% Step Time Lambda 9325500 186510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98736e+03 1.23869e+04 3.57490e+01 5.18054e+01 -9.11831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47548e+04 -1.52829e+04 -1.25759e+05 3.15653e+04 -9.41938e+04 Temperature Pressure (bar) Constr. rmsd 3.01937e+02 -6.80455e+01 1.91690e-04 DD step 9325999 load imb.: force 20.4% Step Time Lambda 9326000 186520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07329e+03 1.23292e+04 2.89551e+01 3.79600e+01 -9.06453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54887e+04 -1.53196e+04 -1.25984e+05 3.15863e+04 -9.43978e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 1.79315e+01 1.97917e-04 DD step 9326499 load imb.: force 21.6% Step Time Lambda 9326500 186530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99760e+03 1.23442e+04 1.61442e+01 6.76928e+01 -9.15668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44305e+04 -1.50953e+04 -1.25667e+05 3.15042e+04 -9.41629e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 -2.66690e+01 1.90865e-04 DD step 9326999 load imb.: force 21.1% Step Time Lambda 9327000 186540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26184e+03 1.21798e+04 3.20830e+01 4.31645e+01 -9.06300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46689e+04 -1.52944e+04 -1.25076e+05 3.17097e+04 -9.33667e+04 Temperature Pressure (bar) Constr. rmsd 3.03319e+02 -4.51895e+01 2.04222e-04 DD step 9327499 load imb.: force 20.3% Step Time Lambda 9327500 186550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93260e+03 1.21258e+04 3.19695e+01 5.77673e+01 -9.14163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46310e+04 -1.52843e+04 -1.26183e+05 3.13443e+04 -9.48391e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 2.58766e+01 1.92045e-04 DD step 9327999 load imb.: force 19.3% Step Time Lambda 9328000 186560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11716e+03 1.20897e+04 2.66655e+01 4.02684e+01 -9.10347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45643e+04 -1.52444e+04 -1.25570e+05 3.10555e+04 -9.45141e+04 Temperature Pressure (bar) Constr. rmsd 2.97061e+02 2.20394e+00 1.99800e-04 DD step 9328499 load imb.: force 18.8% Step Time Lambda 9328500 186570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96726e+03 1.23987e+04 2.79804e+01 4.34186e+01 -9.10954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43541e+04 -1.54130e+04 -1.25425e+05 3.16049e+04 -9.38202e+04 Temperature Pressure (bar) Constr. rmsd 3.02316e+02 -1.37595e+01 2.04167e-04 DD step 9328999 load imb.: force 20.4% Step Time Lambda 9329000 186580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86958e+03 1.23557e+04 2.94467e+01 6.29315e+01 -9.17020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48456e+04 -1.51575e+04 -1.26387e+05 3.13931e+04 -9.49943e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 4.81895e+00 2.13030e-04 DD step 9329499 load imb.: force 22.9% Step Time Lambda 9329500 186590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13761e+03 1.23769e+04 3.34732e+01 5.09358e+01 -9.09961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54261e+04 -1.54010e+04 -1.26224e+05 3.13144e+04 -9.49099e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 2.10293e+01 2.05746e-04 DD step 9329999 load imb.: force 18.9% Step Time Lambda 9330000 186600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05716e+03 1.24333e+04 2.43383e+01 7.19875e+01 -9.13966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51295e+04 -1.54311e+04 -1.26370e+05 3.15823e+04 -9.47881e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 1.08199e+00 2.00847e-04 DD step 9330499 load imb.: force 18.1% Step Time Lambda 9330500 186610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12641e+03 1.23583e+04 2.18055e+01 5.25954e+01 -9.13204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48115e+04 -1.53223e+04 -1.25895e+05 3.16006e+04 -9.42944e+04 Temperature Pressure (bar) Constr. rmsd 3.02275e+02 -3.67270e+01 1.97235e-04 DD step 9330999 load imb.: force 18.6% Step Time Lambda 9331000 186620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94997e+03 1.24161e+04 2.10149e+01 4.10598e+01 -9.13797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54714e+04 -1.53153e+04 -1.26738e+05 3.12614e+04 -9.54769e+04 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 2.09119e+00 1.87423e-04 DD step 9331499 load imb.: force 21.0% Step Time Lambda 9331500 186630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23178e+03 1.24313e+04 3.69988e+01 5.41994e+01 -9.11700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46822e+04 -1.53826e+04 -1.25480e+05 3.13263e+04 -9.41541e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 4.54238e+01 1.92552e-04 DD step 9331999 load imb.: force 21.6% Step Time Lambda 9332000 186640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19711e+03 1.20156e+04 3.29119e+01 4.86219e+01 -9.15264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42779e+04 -1.51033e+04 -1.25613e+05 3.14568e+04 -9.41566e+04 Temperature Pressure (bar) Constr. rmsd 3.00899e+02 7.22921e+01 1.88006e-04 DD step 9332499 load imb.: force 21.8% Step Time Lambda 9332500 186650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18709e+03 1.22750e+04 2.70221e+01 4.48687e+01 -9.11749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44950e+04 -1.53356e+04 -1.25472e+05 3.15849e+04 -9.38866e+04 Temperature Pressure (bar) Constr. rmsd 3.02125e+02 -3.74147e+01 1.97376e-04 DD step 9332999 load imb.: force 20.3% Step Time Lambda 9333000 186660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22884e+03 1.21309e+04 3.25106e+01 7.45804e+01 -9.08741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43717e+04 -1.52823e+04 -1.25061e+05 3.13091e+04 -9.37523e+04 Temperature Pressure (bar) Constr. rmsd 2.99486e+02 1.67945e+01 1.93434e-04 DD step 9333499 load imb.: force 20.5% Step Time Lambda 9333500 186670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06592e+03 1.22092e+04 2.43770e+01 6.04683e+01 -9.14542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51135e+04 -1.53672e+04 -1.26575e+05 3.14275e+04 -9.51475e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 2.65162e+01 2.10418e-04 DD step 9333999 load imb.: force 20.3% Step Time Lambda 9334000 186680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10735e+03 1.23032e+04 3.59167e+01 6.88689e+01 -9.13055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49869e+04 -1.52764e+04 -1.26053e+05 3.18611e+04 -9.41923e+04 Temperature Pressure (bar) Constr. rmsd 3.04767e+02 1.03154e+02 1.98243e-04 DD step 9334499 load imb.: force 17.4% Step Time Lambda 9334500 186690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11128e+03 1.23185e+04 2.50618e+01 6.15613e+01 -9.08252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51574e+04 -1.53229e+04 -1.25789e+05 3.16776e+04 -9.41116e+04 Temperature Pressure (bar) Constr. rmsd 3.03011e+02 6.53848e+01 1.87006e-04 DD step 9334999 load imb.: force 20.1% Step Time Lambda 9335000 186700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03797e+03 1.22005e+04 3.75834e+01 4.73720e+01 -9.08441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50941e+04 -1.51903e+04 -1.25805e+05 3.17385e+04 -9.40665e+04 Temperature Pressure (bar) Constr. rmsd 3.03594e+02 -1.32832e+01 2.00299e-04 DD step 9335499 load imb.: force 18.9% Step Time Lambda 9335500 186710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94124e+03 1.21794e+04 4.98073e+01 7.21058e+01 -9.09404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45829e+04 -1.53293e+04 -1.25610e+05 3.19296e+04 -9.36805e+04 Temperature Pressure (bar) Constr. rmsd 3.05422e+02 -9.96654e+01 1.97562e-04 DD step 9335999 load imb.: force 20.2% Step Time Lambda 9336000 186720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15252e+03 1.24364e+04 4.35733e+01 7.94594e+01 -9.10296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47465e+04 -1.54439e+04 -1.25508e+05 3.17087e+04 -9.37994e+04 Temperature Pressure (bar) Constr. rmsd 3.03309e+02 -4.87573e+01 1.95322e-04 DD step 9336499 load imb.: force 18.8% Step Time Lambda 9336500 186730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19684e+03 1.22906e+04 3.95573e+01 5.38291e+01 -9.12875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49650e+04 -1.53262e+04 -1.25998e+05 3.17418e+04 -9.42559e+04 Temperature Pressure (bar) Constr. rmsd 3.03626e+02 -3.51181e+00 1.94346e-04 DD step 9336999 load imb.: force 20.8% Step Time Lambda 9337000 186740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05674e+03 1.23515e+04 2.97920e+01 5.16590e+01 -9.10683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51126e+04 -1.53008e+04 -1.25992e+05 3.12057e+04 -9.47862e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 1.72324e+00 1.93367e-04 DD step 9337499 load imb.: force 19.0% Step Time Lambda 9337500 186750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90783e+03 1.24519e+04 2.40857e+01 4.65646e+01 -9.15191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51041e+04 -1.54644e+04 -1.26657e+05 3.10838e+04 -9.55735e+04 Temperature Pressure (bar) Constr. rmsd 2.97332e+02 -8.35460e+01 1.93764e-04 DD step 9337999 load imb.: force 19.5% Step Time Lambda 9338000 186760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03443e+03 1.23934e+04 1.95732e+01 9.35685e+01 -9.10564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56022e+04 -1.53544e+04 -1.26472e+05 3.13482e+04 -9.51238e+04 Temperature Pressure (bar) Constr. rmsd 2.99861e+02 -3.22299e+01 1.96590e-04 DD step 9338499 load imb.: force 19.9% Step Time Lambda 9338500 186770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02888e+03 1.24006e+04 3.02866e+01 7.10151e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56751e+04 -1.54686e+04 -1.26729e+05 3.16073e+04 -9.51218e+04 Temperature Pressure (bar) Constr. rmsd 3.02339e+02 6.61176e+01 1.99434e-04 DD step 9338999 load imb.: force 18.9% Step Time Lambda 9339000 186780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99633e+03 1.22744e+04 4.17555e+01 5.78404e+01 -9.13192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45709e+04 -1.51802e+04 -1.25700e+05 3.11813e+04 -9.45187e+04 Temperature Pressure (bar) Constr. rmsd 2.98264e+02 -5.05853e+01 2.00080e-04 DD step 9339499 load imb.: force 17.0% Step Time Lambda 9339500 186790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97325e+03 1.22410e+04 2.64570e+01 7.56533e+01 -9.07958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53534e+04 -1.53024e+04 -1.26135e+05 3.17285e+04 -9.44069e+04 Temperature Pressure (bar) Constr. rmsd 3.03498e+02 5.60648e+01 1.93661e-04 DD step 9339999 load imb.: force 18.7% Step Time Lambda 9340000 186800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18615e+03 1.23918e+04 1.65295e+01 6.89989e+01 -9.14526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51294e+04 -1.53675e+04 -1.26286e+05 3.19896e+04 -9.42964e+04 Temperature Pressure (bar) Constr. rmsd 3.05996e+02 3.62409e+01 1.95455e-04 DD step 9340499 load imb.: force 20.6% Step Time Lambda 9340500 186810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93916e+03 1.22433e+04 2.04032e+01 9.70188e+01 -9.10013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46718e+04 -1.52244e+04 -1.25598e+05 3.17681e+04 -9.38296e+04 Temperature Pressure (bar) Constr. rmsd 3.03877e+02 4.47704e+01 1.99397e-04 DD step 9340999 load imb.: force 19.1% Step Time Lambda 9341000 186820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94994e+03 1.22582e+04 3.91765e+01 6.50923e+01 -9.08688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47754e+04 -1.51576e+04 -1.25489e+05 3.17615e+04 -9.37279e+04 Temperature Pressure (bar) Constr. rmsd 3.03814e+02 -1.64998e+01 1.92625e-04 DD step 9341499 load imb.: force 18.4% Step Time Lambda 9341500 186830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22374e+03 1.22207e+04 2.73623e+01 7.78111e+01 -9.11658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47626e+04 -1.53443e+04 -1.25723e+05 3.11383e+04 -9.45848e+04 Temperature Pressure (bar) Constr. rmsd 2.97853e+02 1.86251e+01 1.90304e-04 DD step 9341999 load imb.: force 18.1% Step Time Lambda 9342000 186840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87174e+03 1.22711e+04 2.53187e+01 5.94364e+01 -9.12957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43435e+04 -1.50766e+04 -1.25488e+05 3.11433e+04 -9.43449e+04 Temperature Pressure (bar) Constr. rmsd 2.97901e+02 -2.44838e+01 1.90006e-04 DD step 9342499 load imb.: force 20.6% Step Time Lambda 9342500 186850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07210e+03 1.22144e+04 3.18352e+01 6.21896e+01 -9.12133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47243e+04 -1.53770e+04 -1.25934e+05 3.14518e+04 -9.44823e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 -4.01872e+01 2.02142e-04 DD step 9342999 load imb.: force 23.8% Step Time Lambda 9343000 186860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22286e+03 1.24777e+04 3.64497e+01 9.00926e+01 -9.14204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52304e+04 -1.54097e+04 -1.26233e+05 3.12720e+04 -9.49613e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 1.44426e+01 1.86228e-04 DD step 9343499 load imb.: force 20.0% Step Time Lambda 9343500 186870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97964e+03 1.22444e+04 2.35224e+01 5.30251e+01 -9.10936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48918e+04 -1.51930e+04 -1.25878e+05 3.14270e+04 -9.44508e+04 Temperature Pressure (bar) Constr. rmsd 3.00614e+02 3.52759e+01 2.03930e-04 DD step 9343999 load imb.: force 18.5% Step Time Lambda 9344000 186880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12911e+03 1.24429e+04 4.11387e+01 5.36185e+01 -9.10586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57893e+04 -1.52001e+04 -1.26381e+05 3.12800e+04 -9.51011e+04 Temperature Pressure (bar) Constr. rmsd 2.99208e+02 1.62764e+01 1.96090e-04 DD step 9344499 load imb.: force 18.4% Step Time Lambda 9344500 186890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19915e+03 1.24305e+04 2.23826e+01 5.94877e+01 -9.09401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51111e+04 -1.54311e+04 -1.25771e+05 3.10814e+04 -9.46894e+04 Temperature Pressure (bar) Constr. rmsd 2.97309e+02 -4.22690e+01 1.87076e-04 DD step 9344999 load imb.: force 19.7% Step Time Lambda 9345000 186900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94941e+03 1.23012e+04 2.34046e+01 6.29231e+01 -9.07768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44978e+04 -1.52010e+04 -1.25139e+05 3.13419e+04 -9.37968e+04 Temperature Pressure (bar) Constr. rmsd 2.99800e+02 -7.59634e+01 2.03502e-04 DD step 9345499 load imb.: force 19.9% Step Time Lambda 9345500 186910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08767e+03 1.22483e+04 2.58187e+01 6.21003e+01 -9.06072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43867e+04 -1.52937e+04 -1.24864e+05 3.14639e+04 -9.33998e+04 Temperature Pressure (bar) Constr. rmsd 3.00968e+02 -1.09467e+01 2.10776e-04 DD step 9345999 load imb.: force 18.2% Step Time Lambda 9346000 186920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14944e+03 1.21377e+04 2.90084e+01 6.55406e+01 -9.10863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48820e+04 -1.52115e+04 -1.25798e+05 3.12171e+04 -9.45809e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 5.84310e+01 2.04020e-04 DD step 9346499 load imb.: force 20.7% Step Time Lambda 9346500 186930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21597e+03 1.23512e+04 2.49343e+01 5.56501e+01 -9.11903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52015e+04 -1.53145e+04 -1.26059e+05 3.17231e+04 -9.43354e+04 Temperature Pressure (bar) Constr. rmsd 3.03447e+02 9.02884e+01 1.89713e-04 DD step 9346999 load imb.: force 21.3% Step Time Lambda 9347000 186940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24143e+03 1.24347e+04 1.76240e+01 7.12116e+01 -9.11775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45753e+04 -1.52522e+04 -1.25240e+05 3.11399e+04 -9.41001e+04 Temperature Pressure (bar) Constr. rmsd 2.97869e+02 8.18655e+01 1.97575e-04 DD step 9347499 load imb.: force 20.7% Step Time Lambda 9347500 186950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19420e+03 1.21137e+04 4.55220e+01 5.00053e+01 -9.15015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47062e+04 -1.51887e+04 -1.25993e+05 3.13599e+04 -9.46331e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 -1.91974e+01 2.00434e-04 DD step 9347999 load imb.: force 19.0% Step Time Lambda 9348000 186960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04233e+03 1.22542e+04 3.38247e+01 6.39529e+01 -9.07289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49139e+04 -1.53645e+04 -1.25613e+05 3.13273e+04 -9.42856e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 -3.10865e+01 1.83493e-04 DD step 9348499 load imb.: force 20.2% Step Time Lambda 9348500 186970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14130e+03 1.22427e+04 2.38884e+01 5.02767e+01 -9.09467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48554e+04 -1.52135e+04 -1.25557e+05 3.11175e+04 -9.44399e+04 Temperature Pressure (bar) Constr. rmsd 2.97654e+02 4.42163e+01 1.97608e-04 DD step 9348999 load imb.: force 20.9% Step Time Lambda 9349000 186980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04748e+03 1.24276e+04 3.03196e+01 4.93400e+01 -9.05746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47244e+04 -1.53063e+04 -1.25051e+05 3.17549e+04 -9.32957e+04 Temperature Pressure (bar) Constr. rmsd 3.03751e+02 1.70913e+01 2.02155e-04 DD step 9349499 load imb.: force 21.4% Step Time Lambda 9349500 186990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06893e+03 1.23357e+04 4.06630e+01 7.66058e+01 -9.13801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49861e+04 -1.52755e+04 -1.26120e+05 3.10697e+04 -9.50501e+04 Temperature Pressure (bar) Constr. rmsd 2.97197e+02 6.44075e+01 1.99096e-04 DD step 9349999 load imb.: force 18.9% Step Time Lambda 9350000 187000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11479e+03 1.21180e+04 3.06778e+01 5.52919e+01 -9.16035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44793e+04 -1.52843e+04 -1.26048e+05 3.14530e+04 -9.45952e+04 Temperature Pressure (bar) Constr. rmsd 3.00864e+02 -5.70721e+01 1.93371e-04 DD step 9350499 load imb.: force 21.7% Step Time Lambda 9350500 187010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13594e+03 1.22880e+04 3.82833e+01 5.54395e+01 -9.10723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47966e+04 -1.52770e+04 -1.25628e+05 3.16958e+04 -9.39324e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 -2.87283e+01 1.92932e-04 DD step 9350999 load imb.: force 20.2% Step Time Lambda 9351000 187020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18026e+03 1.23925e+04 3.98044e+01 5.32789e+01 -9.13520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50702e+04 -1.52857e+04 -1.26042e+05 3.10814e+04 -9.49606e+04 Temperature Pressure (bar) Constr. rmsd 2.97309e+02 5.31352e+00 1.94466e-04 DD step 9351499 load imb.: force 15.9% Step Time Lambda 9351500 187030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27610e+03 1.23024e+04 2.75274e+01 3.90535e+01 -9.10058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46988e+04 -1.53832e+04 -1.25443e+05 3.13354e+04 -9.41073e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 -2.25511e+01 1.93075e-04 DD step 9351999 load imb.: force 23.9% Step Time Lambda 9352000 187040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13354e+03 1.24175e+04 3.91383e+01 7.13577e+01 -9.09887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54280e+04 -1.53414e+04 -1.26096e+05 3.17380e+04 -9.43585e+04 Temperature Pressure (bar) Constr. rmsd 3.03589e+02 -2.44033e+01 2.06115e-04 DD step 9352499 load imb.: force 17.6% Step Time Lambda 9352500 187050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17969e+03 1.21362e+04 4.07667e+01 5.10006e+01 -9.07012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47331e+04 -1.52382e+04 -1.25265e+05 3.15574e+04 -9.37075e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 4.07048e+01 2.07826e-04 DD step 9352999 load imb.: force 20.6% Step Time Lambda 9353000 187060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06450e+03 1.22298e+04 2.94831e+01 5.76372e+01 -9.11068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41837e+04 -1.52299e+04 -1.25139e+05 3.15914e+04 -9.35475e+04 Temperature Pressure (bar) Constr. rmsd 3.02187e+02 -5.84962e+01 2.17141e-04 DD step 9353499 load imb.: force 18.8% Step Time Lambda 9353500 187070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09330e+03 1.23429e+04 3.06681e+01 4.14753e+01 -9.07959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48929e+04 -1.53557e+04 -1.25536e+05 3.15076e+04 -9.40285e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 -7.83277e+01 1.91736e-04 DD step 9353999 load imb.: force 18.1% Step Time Lambda 9354000 187080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05157e+03 1.20126e+04 3.94319e+01 4.69404e+01 -9.08083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39533e+04 -1.52268e+04 -1.24838e+05 3.14444e+04 -9.33935e+04 Temperature Pressure (bar) Constr. rmsd 3.00781e+02 -3.21926e+00 1.98674e-04 DD step 9354499 load imb.: force 19.6% Step Time Lambda 9354500 187090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07536e+03 1.22090e+04 7.00319e+01 5.12937e+01 -9.00561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50470e+04 -1.53278e+04 -1.25025e+05 3.14534e+04 -9.35719e+04 Temperature Pressure (bar) Constr. rmsd 3.00867e+02 1.18941e+02 1.98151e-04 DD step 9354999 load imb.: force 19.7% Step Time Lambda 9355000 187100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99060e+03 1.22661e+04 4.40332e+01 5.52974e+01 -9.11394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42245e+04 -1.52168e+04 -1.25225e+05 3.16269e+04 -9.35978e+04 Temperature Pressure (bar) Constr. rmsd 3.02526e+02 -2.29642e+01 2.11552e-04 DD step 9355499 load imb.: force 18.7% Step Time Lambda 9355500 187110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01662e+03 1.22618e+04 3.14457e+01 5.09663e+01 -9.08416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44832e+04 -1.52712e+04 -1.25235e+05 3.14915e+04 -9.37436e+04 Temperature Pressure (bar) Constr. rmsd 3.01232e+02 -1.38488e+02 2.04135e-04 DD step 9355999 load imb.: force 17.5% Step Time Lambda 9356000 187120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09780e+03 1.23186e+04 3.66907e+01 6.70633e+01 -9.13397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45573e+04 -1.53753e+04 -1.25752e+05 3.11558e+04 -9.45963e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 -8.24477e+01 1.88785e-04 DD step 9356499 load imb.: force 16.7% Step Time Lambda 9356500 187130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19783e+03 1.24905e+04 1.59167e+01 5.12401e+01 -9.10921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51242e+04 -1.53264e+04 -1.25787e+05 3.18992e+04 -9.38880e+04 Temperature Pressure (bar) Constr. rmsd 3.05131e+02 6.25410e+01 2.01176e-04 DD step 9356999 load imb.: force 20.5% Step Time Lambda 9357000 187140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03614e+03 1.22144e+04 3.41594e+01 7.24350e+01 -9.09460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55414e+04 -1.52893e+04 -1.26420e+05 3.09862e+04 -9.54333e+04 Temperature Pressure (bar) Constr. rmsd 2.96398e+02 9.84236e+00 1.91832e-04 DD step 9357499 load imb.: force 20.3% Step Time Lambda 9357500 187150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10457e+03 1.22586e+04 3.32292e+01 5.36702e+01 -9.16004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51735e+04 -1.52566e+04 -1.26580e+05 3.14161e+04 -9.51643e+04 Temperature Pressure (bar) Constr. rmsd 3.00510e+02 2.54446e+01 1.91004e-04 DD step 9357999 load imb.: force 19.1% Step Time Lambda 9358000 187160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01798e+03 1.23544e+04 3.60987e+01 3.37052e+01 -9.11010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47644e+04 -1.52870e+04 -1.25710e+05 3.11447e+04 -9.45655e+04 Temperature Pressure (bar) Constr. rmsd 2.97914e+02 -6.29828e+01 1.81815e-04 DD step 9358499 load imb.: force 17.5% Step Time Lambda 9358500 187170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82878e+03 1.22340e+04 3.27244e+01 4.72379e+01 -9.10699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45829e+04 -1.51641e+04 -1.25674e+05 3.15217e+04 -9.41525e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 -4.64164e+01 2.01255e-04 DD step 9358999 load imb.: force 19.9% Step Time Lambda 9359000 187180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12080e+03 1.20437e+04 2.78661e+01 4.41490e+01 -9.12779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43120e+04 -1.51877e+04 -1.25541e+05 3.13039e+04 -9.42371e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 1.08247e+01 1.95965e-04 DD step 9359499 load imb.: force 20.4% Step Time Lambda 9359500 187190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14270e+03 1.21673e+04 1.81592e+01 6.03756e+01 -9.16059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51217e+04 -1.53015e+04 -1.26641e+05 3.07871e+04 -9.58536e+04 Temperature Pressure (bar) Constr. rmsd 2.94493e+02 -5.57508e+00 1.93672e-04 DD step 9359999 load imb.: force 21.3% Step Time Lambda 9360000 187200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08830e+03 1.22595e+04 2.43552e+01 4.41941e+01 -9.12696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56067e+04 -1.54535e+04 -1.26913e+05 3.13023e+04 -9.56110e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 -3.79561e+01 1.93017e-04 DD step 9360499 load imb.: force 18.1% Step Time Lambda 9360500 187210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15156e+03 1.24634e+04 2.80164e+01 6.84917e+01 -9.15960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51202e+04 -1.54557e+04 -1.26460e+05 3.15324e+04 -9.49280e+04 Temperature Pressure (bar) Constr. rmsd 3.01622e+02 6.06507e+01 2.10810e-04 DD step 9360999 load imb.: force 19.7% Step Time Lambda 9361000 187220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99985e+03 1.23572e+04 3.99693e+01 7.93563e+01 -9.12093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48386e+04 -1.52478e+04 -1.25819e+05 3.10576e+04 -9.47617e+04 Temperature Pressure (bar) Constr. rmsd 2.97082e+02 -8.75861e+01 1.89629e-04 DD step 9361499 load imb.: force 18.3% Step Time Lambda 9361500 187230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88625e+03 1.20377e+04 2.12389e+01 5.20605e+01 -9.14299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41125e+04 -1.50674e+04 -1.25613e+05 3.18489e+04 -9.37637e+04 Temperature Pressure (bar) Constr. rmsd 3.04650e+02 -6.18311e+01 1.91702e-04 DD step 9361999 load imb.: force 18.0% Step Time Lambda 9362000 187240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03408e+03 1.22065e+04 5.22105e+01 5.44019e+01 -9.09685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43446e+04 -1.52858e+04 -1.25252e+05 3.15179e+04 -9.37339e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 -1.06541e+01 1.88210e-04 DD step 9362499 load imb.: force 16.9% Step Time Lambda 9362500 187250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09138e+03 1.23874e+04 2.19137e+01 4.27547e+01 -9.12878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44505e+04 -1.52616e+04 -1.25456e+05 3.17863e+04 -9.36702e+04 Temperature Pressure (bar) Constr. rmsd 3.04051e+02 -9.76245e+01 1.91084e-04 DD step 9362999 load imb.: force 23.0% Step Time Lambda 9363000 187260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03614e+03 1.21649e+04 4.80701e+01 6.99190e+01 -9.10399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49036e+04 -1.51839e+04 -1.25808e+05 3.11839e+04 -9.46245e+04 Temperature Pressure (bar) Constr. rmsd 2.98289e+02 -2.17972e+01 1.87853e-04 DD step 9363499 load imb.: force 21.9% Step Time Lambda 9363500 187270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05365e+03 1.23267e+04 3.48425e+01 3.70699e+01 -9.11225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45861e+04 -1.52301e+04 -1.25487e+05 3.15825e+04 -9.39040e+04 Temperature Pressure (bar) Constr. rmsd 3.02102e+02 -3.77343e+01 1.98220e-04 DD step 9363999 load imb.: force 22.7% Step Time Lambda 9364000 187280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04375e+03 1.21824e+04 2.33951e+01 3.04496e+01 -9.09630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46480e+04 -1.52871e+04 -1.25618e+05 3.10707e+04 -9.45475e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 1.96431e+01 1.91135e-04 DD step 9364499 load imb.: force 20.4% Step Time Lambda 9364500 187290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09542e+03 1.21551e+04 3.43755e+01 5.58450e+01 -9.09389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39674e+04 -1.52606e+04 -1.24826e+05 3.17367e+04 -9.30895e+04 Temperature Pressure (bar) Constr. rmsd 3.03577e+02 -5.55164e+01 1.95366e-04 DD step 9364999 load imb.: force 18.9% Step Time Lambda 9365000 187300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17047e+03 1.23585e+04 2.61011e+01 6.88881e+01 -9.12066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47181e+04 -1.53068e+04 -1.25608e+05 3.16124e+04 -9.39952e+04 Temperature Pressure (bar) Constr. rmsd 3.02388e+02 1.32636e+01 1.97877e-04 DD step 9365499 load imb.: force 17.4% Step Time Lambda 9365500 187310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24351e+03 1.23163e+04 1.86333e+01 5.39493e+01 -9.08251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55434e+04 -1.54601e+04 -1.26196e+05 3.12167e+04 -9.49795e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 1.09968e+01 2.01583e-04 DD step 9365999 load imb.: force 19.7% Step Time Lambda 9366000 187320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12778e+03 1.20608e+04 3.40366e+01 7.35790e+01 -9.13576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48114e+04 -1.52842e+04 -1.26157e+05 3.09592e+04 -9.51980e+04 Temperature Pressure (bar) Constr. rmsd 2.96139e+02 -4.38425e+01 1.98087e-04 DD step 9366499 load imb.: force 20.8% Step Time Lambda 9366500 187330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11896e+03 1.21782e+04 3.26746e+01 7.48902e+01 -9.08536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49361e+04 -1.51714e+04 -1.25556e+05 3.08697e+04 -9.46866e+04 Temperature Pressure (bar) Constr. rmsd 2.95283e+02 1.50765e+01 1.77545e-04 DD step 9366999 load imb.: force 20.8% Step Time Lambda 9367000 187340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16054e+03 1.23351e+04 2.18281e+01 6.31603e+01 -9.11672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49535e+04 -1.52867e+04 -1.25827e+05 3.09405e+04 -9.48863e+04 Temperature Pressure (bar) Constr. rmsd 2.95961e+02 -4.75716e+01 1.91501e-04 DD step 9367499 load imb.: force 20.0% Step Time Lambda 9367500 187350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11323e+03 1.23089e+04 2.65438e+01 5.23570e+01 -9.12833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48818e+04 -1.53602e+04 -1.26024e+05 3.09798e+04 -9.50446e+04 Temperature Pressure (bar) Constr. rmsd 2.96337e+02 6.86164e+00 1.89597e-04 DD step 9367999 load imb.: force 22.0% Step Time Lambda 9368000 187360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00905e+03 1.24398e+04 2.80389e+01 6.38067e+01 -9.15423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49924e+04 -1.53242e+04 -1.26318e+05 3.21841e+04 -9.41340e+04 Temperature Pressure (bar) Constr. rmsd 3.07857e+02 -2.28980e+01 2.08621e-04 DD step 9368499 load imb.: force 24.5% Step Time Lambda 9368500 187370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91838e+03 1.21673e+04 2.87911e+01 6.37992e+01 -9.11950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49146e+04 -1.52380e+04 -1.26169e+05 3.14696e+04 -9.46998e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 9.74102e+00 1.92625e-04 DD step 9368999 load imb.: force 21.8% Step Time Lambda 9369000 187380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91767e+03 1.23161e+04 3.72509e+01 5.43437e+01 -9.11804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48102e+04 -1.51390e+04 -1.25804e+05 3.16227e+04 -9.41815e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 4.56103e+01 2.00474e-04 DD step 9369499 load imb.: force 19.7% Step Time Lambda 9369500 187390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99163e+03 1.19777e+04 3.70381e+01 6.24898e+01 -9.10512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40727e+04 -1.51016e+04 -1.25157e+05 3.12995e+04 -9.38572e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 -4.35967e+01 1.90362e-04 DD step 9369999 load imb.: force 20.5% Step Time Lambda 9370000 187400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95363e+03 1.22073e+04 3.28261e+01 5.27317e+01 -9.10702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47381e+04 -1.53169e+04 -1.25879e+05 3.13987e+04 -9.44799e+04 Temperature Pressure (bar) Constr. rmsd 3.00344e+02 7.05085e+01 1.94468e-04 DD step 9370499 load imb.: force 17.8% Step Time Lambda 9370500 187410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02990e+03 1.19927e+04 2.17788e+01 5.76313e+01 -9.14156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44101e+04 -1.51313e+04 -1.25855e+05 3.13866e+04 -9.44683e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 -2.52743e+01 1.85698e-04 DD step 9370999 load imb.: force 21.2% Step Time Lambda 9371000 187420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01606e+03 1.22729e+04 4.17087e+01 7.67527e+01 -9.11258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50427e+04 -1.52569e+04 -1.26018e+05 3.11565e+04 -9.48615e+04 Temperature Pressure (bar) Constr. rmsd 2.98027e+02 6.94898e+01 1.99055e-04 DD step 9371499 load imb.: force 20.8% Step Time Lambda 9371500 187430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94782e+03 1.22639e+04 1.96043e+01 3.41162e+01 -9.06787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53174e+04 -1.52484e+04 -1.25979e+05 3.12825e+04 -9.46965e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 -9.05448e-01 1.93835e-04 DD step 9371999 load imb.: force 17.1% Step Time Lambda 9372000 187440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09039e+03 1.23046e+04 2.13093e+01 6.30251e+01 -9.12968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47444e+04 -1.54052e+04 -1.25967e+05 3.09814e+04 -9.49856e+04 Temperature Pressure (bar) Constr. rmsd 2.96352e+02 -5.46872e+01 1.86640e-04 DD step 9372499 load imb.: force 20.8% Step Time Lambda 9372500 187450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13907e+03 1.25269e+04 2.24475e+01 6.53698e+01 -9.05493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53936e+04 -1.54422e+04 -1.25631e+05 3.13935e+04 -9.42378e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 -4.63534e+01 1.88166e-04 DD step 9372999 load imb.: force 23.6% Step Time Lambda 9373000 187460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19319e+03 1.19932e+04 3.02664e+01 6.67370e+01 -9.09829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51334e+04 -1.51703e+04 -1.26003e+05 3.17108e+04 -9.42924e+04 Temperature Pressure (bar) Constr. rmsd 3.03329e+02 1.11687e+02 1.95412e-04 DD step 9373499 load imb.: force 20.3% Step Time Lambda 9373500 187470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93491e+03 1.22101e+04 2.50533e+01 5.84160e+01 -9.06921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47263e+04 -1.51007e+04 -1.25290e+05 3.11059e+04 -9.41846e+04 Temperature Pressure (bar) Constr. rmsd 2.97543e+02 -2.52467e+01 1.99516e-04 DD step 9373999 load imb.: force 20.7% Step Time Lambda 9374000 187480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08748e+03 1.22146e+04 2.91816e+01 6.10182e+01 -9.12438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48583e+04 -1.52833e+04 -1.25993e+05 3.14225e+04 -9.45706e+04 Temperature Pressure (bar) Constr. rmsd 3.00572e+02 4.80820e+01 2.00437e-04 DD step 9374499 load imb.: force 18.1% Step Time Lambda 9374500 187490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20757e+03 1.22513e+04 2.85344e+01 6.11913e+01 -9.14328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44992e+04 -1.52280e+04 -1.25611e+05 3.17636e+04 -9.38477e+04 Temperature Pressure (bar) Constr. rmsd 3.03835e+02 -2.26868e+00 1.94941e-04 DD step 9374999 load imb.: force 18.9% Step Time Lambda 9375000 187500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76162e+03 1.20810e+04 2.39017e+01 6.21458e+01 -9.08866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46264e+04 -1.52102e+04 -1.25795e+05 3.14059e+04 -9.43888e+04 Temperature Pressure (bar) Constr. rmsd 3.00412e+02 1.31455e+02 1.86675e-04 DD step 9375499 load imb.: force 22.5% Step Time Lambda 9375500 187510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99374e+03 1.21237e+04 2.07538e+01 5.73450e+01 -9.14442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44784e+04 -1.52878e+04 -1.26015e+05 3.09685e+04 -9.50463e+04 Temperature Pressure (bar) Constr. rmsd 2.96229e+02 9.83608e+01 2.04350e-04 DD step 9375999 load imb.: force 19.7% Step Time Lambda 9376000 187520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01416e+03 1.22794e+04 3.52169e+01 6.15741e+01 -9.17453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45775e+04 -1.53056e+04 -1.26238e+05 3.14610e+04 -9.47772e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 7.68061e+00 1.85874e-04 DD step 9376499 load imb.: force 18.1% Step Time Lambda 9376500 187530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05528e+03 1.21419e+04 1.96417e+01 4.69912e+01 -9.11359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50499e+04 -1.52067e+04 -1.26129e+05 3.16063e+04 -9.45223e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 1.19986e+02 2.06987e-04 DD step 9376999 load imb.: force 19.0% Step Time Lambda 9377000 187540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01044e+03 1.22528e+04 3.17980e+01 5.38511e+01 -9.12767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48530e+04 -1.53049e+04 -1.26086e+05 3.13890e+04 -9.46967e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 -4.36536e+01 1.93608e-04 DD step 9377499 load imb.: force 19.0% Step Time Lambda 9377500 187550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03625e+03 1.21733e+04 3.24970e+01 4.65933e+01 -9.12362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50053e+04 -1.53598e+04 -1.26313e+05 3.12230e+04 -9.50896e+04 Temperature Pressure (bar) Constr. rmsd 2.98663e+02 -4.92235e+01 1.95040e-04 DD step 9377999 load imb.: force 20.0% Step Time Lambda 9378000 187560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06978e+03 1.21440e+04 2.74089e+01 3.96553e+01 -9.13055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45676e+04 -1.52830e+04 -1.25875e+05 3.17365e+04 -9.41387e+04 Temperature Pressure (bar) Constr. rmsd 3.03575e+02 -2.02602e+01 2.10802e-04 DD step 9378499 load imb.: force 18.6% Step Time Lambda 9378500 187570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99506e+03 1.22798e+04 3.74929e+01 5.27626e+01 -9.08651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49872e+04 -1.52177e+04 -1.25705e+05 3.10402e+04 -9.46646e+04 Temperature Pressure (bar) Constr. rmsd 2.96915e+02 2.07180e+01 2.02733e-04 DD step 9378999 load imb.: force 16.9% Step Time Lambda 9379000 187580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11741e+03 1.22976e+04 3.52668e+01 5.28805e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48280e+04 -1.53587e+04 -1.25789e+05 3.12249e+04 -9.45639e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 2.63819e+01 1.95080e-04 DD step 9379499 load imb.: force 18.6% Step Time Lambda 9379500 187590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92799e+03 1.24910e+04 3.59176e+01 5.54329e+01 -9.14426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52967e+04 -1.54106e+04 -1.26640e+05 3.18022e+04 -9.48375e+04 Temperature Pressure (bar) Constr. rmsd 3.04203e+02 7.60149e+01 2.02867e-04 DD step 9379999 load imb.: force 18.3% Step Time Lambda 9380000 187600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86138e+03 1.22599e+04 3.48204e+01 5.52443e+01 -9.07895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51812e+04 -1.52181e+04 -1.25977e+05 3.13507e+04 -9.46267e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 8.01523e+01 2.03967e-04 DD step 9380499 load imb.: force 19.2% Step Time Lambda 9380500 187610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68525e+03 1.23347e+04 2.87935e+01 6.22117e+01 -9.08230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49615e+04 -1.52530e+04 -1.25927e+05 3.16678e+04 -9.42588e+04 Temperature Pressure (bar) Constr. rmsd 3.02918e+02 -3.88934e+01 1.90188e-04 DD step 9380999 load imb.: force 20.2% Step Time Lambda 9381000 187620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84851e+03 1.23844e+04 2.39701e+01 7.46088e+01 -9.10912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57032e+04 -1.52736e+04 -1.26737e+05 3.11857e+04 -9.55509e+04 Temperature Pressure (bar) Constr. rmsd 2.98306e+02 3.60932e+01 1.99830e-04 DD step 9381499 load imb.: force 21.4% Step Time Lambda 9381500 187630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91424e+03 1.22943e+04 2.51923e+01 6.18402e+01 -9.11370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44696e+04 -1.52558e+04 -1.25567e+05 3.13598e+04 -9.42071e+04 Temperature Pressure (bar) Constr. rmsd 2.99971e+02 -6.25025e+01 1.95663e-04 DD step 9381999 load imb.: force 18.2% Step Time Lambda 9382000 187640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84552e+03 1.21688e+04 2.59214e+01 6.12795e+01 -9.12485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40931e+04 -1.52470e+04 -1.25487e+05 3.15909e+04 -9.38963e+04 Temperature Pressure (bar) Constr. rmsd 3.02183e+02 -3.09843e+01 1.96533e-04 DD step 9382499 load imb.: force 19.9% Step Time Lambda 9382500 187650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06261e+03 1.21848e+04 2.88707e+01 5.54265e+01 -9.14328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46071e+04 -1.51099e+04 -1.25818e+05 3.11086e+04 -9.47095e+04 Temperature Pressure (bar) Constr. rmsd 2.97568e+02 -7.37242e+00 1.93041e-04 DD step 9382999 load imb.: force 18.9% Step Time Lambda 9383000 187660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11160e+03 1.22513e+04 3.04055e+01 5.78276e+01 -9.09458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47362e+04 -1.53333e+04 -1.25564e+05 3.13050e+04 -9.42592e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 -7.32191e+01 1.95704e-04 DD step 9383499 load imb.: force 18.6% Step Time Lambda 9383500 187670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99566e+03 1.22111e+04 3.02451e+01 6.14497e+01 -9.15067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45355e+04 -1.52117e+04 -1.25955e+05 3.18824e+04 -9.40731e+04 Temperature Pressure (bar) Constr. rmsd 3.04971e+02 3.13047e-01 1.92298e-04 DD step 9383999 load imb.: force 20.7% Step Time Lambda 9384000 187680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16557e+03 1.21911e+04 2.85030e+01 7.74339e+01 -9.04229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44220e+04 -1.52467e+04 -1.24629e+05 3.08260e+04 -9.38030e+04 Temperature Pressure (bar) Constr. rmsd 2.94866e+02 1.15462e+02 1.96421e-04 DD step 9384499 load imb.: force 19.8% Step Time Lambda 9384500 187690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95816e+03 1.24498e+04 4.21423e+01 8.03975e+01 -9.14891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51304e+04 -1.53308e+04 -1.26420e+05 3.15128e+04 -9.49070e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 1.23415e+01 1.95204e-04 DD step 9384999 load imb.: force 17.8% Step Time Lambda 9385000 187700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27614e+03 1.17395e+04 4.74057e+01 7.20213e+01 -9.13984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40359e+04 -1.50833e+04 -1.25383e+05 3.16876e+04 -9.36950e+04 Temperature Pressure (bar) Constr. rmsd 3.03107e+02 -3.17854e+01 1.90296e-04 DD step 9385499 load imb.: force 18.0% Step Time Lambda 9385500 187710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95834e+03 1.24120e+04 3.47439e+01 5.29620e+01 -9.06883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50283e+04 -1.53203e+04 -1.25579e+05 3.14098e+04 -9.41691e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 -9.99212e+01 2.03452e-04 DD step 9385999 load imb.: force 18.0% Step Time Lambda 9386000 187720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12379e+03 1.21999e+04 4.17838e+01 7.55610e+01 -9.08809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49588e+04 -1.52176e+04 -1.25616e+05 3.11808e+04 -9.44354e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 -2.81508e+01 1.90547e-04 DD step 9386499 load imb.: force 18.7% Step Time Lambda 9386500 187730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96451e+03 1.22286e+04 3.45443e+01 4.42589e+01 -9.09668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46663e+04 -1.51248e+04 -1.25486e+05 3.17326e+04 -9.37534e+04 Temperature Pressure (bar) Constr. rmsd 3.03537e+02 -4.73689e+01 1.94951e-04 DD step 9386999 load imb.: force 17.7% Step Time Lambda 9387000 187740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15647e+03 1.21413e+04 3.02347e+01 6.32596e+01 -9.12680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50166e+04 -1.50698e+04 -1.25963e+05 3.11811e+04 -9.47820e+04 Temperature Pressure (bar) Constr. rmsd 2.98262e+02 3.58549e+01 1.99307e-04 DD step 9387499 load imb.: force 20.3% Step Time Lambda 9387500 187750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08515e+03 1.22848e+04 3.30249e+01 4.65232e+01 -9.11225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49161e+04 -1.52381e+04 -1.25827e+05 3.10628e+04 -9.47643e+04 Temperature Pressure (bar) Constr. rmsd 2.97131e+02 -2.82663e+01 2.08019e-04 DD step 9387999 load imb.: force 18.1% Step Time Lambda 9388000 187760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81649e+03 1.23678e+04 2.23701e+01 5.21551e+01 -9.11534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47927e+04 -1.52349e+04 -1.25922e+05 3.16255e+04 -9.42968e+04 Temperature Pressure (bar) Constr. rmsd 3.02513e+02 2.07120e+01 2.00106e-04 DD step 9388499 load imb.: force 20.0% Step Time Lambda 9388500 187770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04224e+03 1.22575e+04 4.81932e+01 5.10403e+01 -9.17387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47211e+04 -1.51791e+04 -1.26240e+05 3.10445e+04 -9.51953e+04 Temperature Pressure (bar) Constr. rmsd 2.96955e+02 -6.36641e+01 2.06560e-04 DD step 9388999 load imb.: force 17.3% Step Time Lambda 9389000 187780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08423e+03 1.21850e+04 2.82152e+01 4.75064e+01 -9.13578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47319e+04 -1.50181e+04 -1.25763e+05 3.17601e+04 -9.40027e+04 Temperature Pressure (bar) Constr. rmsd 3.03801e+02 -3.96568e+01 1.94548e-04 DD step 9389499 load imb.: force 19.9% Step Time Lambda 9389500 187790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11210e+03 1.20930e+04 2.03318e+01 6.63618e+01 -9.13102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48295e+04 -1.51689e+04 -1.26017e+05 3.15974e+04 -9.44194e+04 Temperature Pressure (bar) Constr. rmsd 3.02245e+02 -2.36723e+01 1.91151e-04 DD step 9389999 load imb.: force 20.0% Step Time Lambda 9390000 187800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16085e+03 1.22525e+04 3.61410e+01 6.42313e+01 -9.16778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48614e+04 -1.53871e+04 -1.26413e+05 3.12482e+04 -9.51644e+04 Temperature Pressure (bar) Constr. rmsd 2.98905e+02 -7.51729e+01 1.89703e-04 DD step 9390499 load imb.: force 19.0% Step Time Lambda 9390500 187810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06828e+03 1.20298e+04 4.00831e+01 5.37422e+01 -9.13501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45879e+04 -1.50359e+04 -1.25782e+05 3.14169e+04 -9.43650e+04 Temperature Pressure (bar) Constr. rmsd 3.00518e+02 4.31793e+01 1.95154e-04 DD step 9390999 load imb.: force 20.9% Step Time Lambda 9391000 187820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90808e+03 1.22443e+04 4.31620e+01 5.91598e+01 -9.12398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41161e+04 -1.50583e+04 -1.25160e+05 3.13135e+04 -9.38460e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 -6.23694e+01 2.00484e-04 DD step 9391499 load imb.: force 22.8% Step Time Lambda 9391500 187830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93254e+03 1.22860e+04 3.78514e+01 5.37845e+01 -9.09849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52063e+04 -1.52133e+04 -1.26094e+05 3.15932e+04 -9.45013e+04 Temperature Pressure (bar) Constr. rmsd 3.02204e+02 -5.06848e+01 1.98441e-04 DD step 9391999 load imb.: force 19.3% Step Time Lambda 9392000 187840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98595e+03 1.21757e+04 2.66209e+01 9.44010e+01 -9.14376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45571e+04 -1.51461e+04 -1.25858e+05 3.11487e+04 -9.47093e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 2.83957e+01 1.92244e-04 DD step 9392499 load imb.: force 18.1% Step Time Lambda 9392500 187850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93225e+03 1.21190e+04 4.43893e+01 7.05531e+01 -9.17624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48019e+04 -1.51355e+04 -1.26534e+05 3.14453e+04 -9.50883e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 -1.43786e+01 1.88665e-04 DD step 9392999 load imb.: force 19.8% Step Time Lambda 9393000 187860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28729e+03 1.23434e+04 2.61029e+01 5.17456e+01 -9.04406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50875e+04 -1.53272e+04 -1.25147e+05 3.14357e+04 -9.37110e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 4.76263e+01 2.03441e-04 DD step 9393499 load imb.: force 18.3% Step Time Lambda 9393500 187870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11403e+03 1.23114e+04 1.79884e+01 6.17765e+01 -9.15216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58931e+04 -1.54059e+04 -1.27315e+05 3.16664e+04 -9.56491e+04 Temperature Pressure (bar) Constr. rmsd 3.02904e+02 1.62953e+01 1.94321e-04 DD step 9393999 load imb.: force 19.2% Step Time Lambda 9394000 187880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98428e+03 1.22576e+04 3.93095e+01 6.98145e+01 -9.15140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45753e+04 -1.52664e+04 -1.26005e+05 3.14110e+04 -9.45937e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 3.20520e+01 1.98175e-04 DD step 9394499 load imb.: force 18.7% Step Time Lambda 9394500 187890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18804e+03 1.22185e+04 1.77041e+01 6.59922e+01 -9.17361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47584e+04 -1.53803e+04 -1.26385e+05 3.15784e+04 -9.48062e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 -1.29903e+02 2.03633e-04 DD step 9394999 load imb.: force 18.0% Step Time Lambda 9395000 187900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10801e+03 1.20884e+04 3.00266e+01 6.16091e+01 -9.09226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49021e+04 -1.50773e+04 -1.25614e+05 3.16982e+04 -9.39158e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 6.99046e+01 2.12819e-04 DD step 9395499 load imb.: force 16.4% Step Time Lambda 9395500 187910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95769e+03 1.23668e+04 2.81729e+01 5.60353e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48041e+04 -1.53275e+04 -1.25913e+05 3.13406e+04 -9.45727e+04 Temperature Pressure (bar) Constr. rmsd 2.99788e+02 -2.95079e+01 1.83087e-04 DD step 9395999 load imb.: force 18.5% Step Time Lambda 9396000 187920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15434e+03 1.23927e+04 4.98491e+01 6.48383e+01 -9.14333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50343e+04 -1.54246e+04 -1.26230e+05 3.10406e+04 -9.51899e+04 Temperature Pressure (bar) Constr. rmsd 2.96919e+02 -2.36714e+01 1.91251e-04 DD step 9396499 load imb.: force 19.8% Step Time Lambda 9396500 187930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04175e+03 1.23714e+04 3.46121e+01 5.94907e+01 -9.14651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47327e+04 -1.53502e+04 -1.26041e+05 3.11798e+04 -9.48610e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 -2.39515e+01 1.99263e-04 DD step 9396999 load imb.: force 18.1% Step Time Lambda 9397000 187940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87814e+03 1.22545e+04 2.67569e+01 6.62858e+01 -9.10294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50860e+04 -1.51829e+04 -1.26073e+05 3.12176e+04 -9.48551e+04 Temperature Pressure (bar) Constr. rmsd 2.98611e+02 4.24852e+01 1.92499e-04 DD step 9397499 load imb.: force 20.2% Step Time Lambda 9397500 187950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02561e+03 1.23235e+04 3.94551e+01 5.30900e+01 -9.11331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49437e+04 -1.53065e+04 -1.25942e+05 3.16873e+04 -9.42544e+04 Temperature Pressure (bar) Constr. rmsd 3.03104e+02 4.86509e+01 2.06551e-04 DD step 9397999 load imb.: force 19.9% Step Time Lambda 9398000 187960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94461e+03 1.23035e+04 3.50552e+01 5.34000e+01 -9.12260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52874e+04 -1.51993e+04 -1.26376e+05 3.15595e+04 -9.48166e+04 Temperature Pressure (bar) Constr. rmsd 3.01882e+02 -4.79034e+01 1.98878e-04 DD step 9398499 load imb.: force 18.1% Step Time Lambda 9398500 187970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20436e+03 1.21557e+04 3.51831e+01 5.12503e+01 -9.15308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44266e+04 -1.52741e+04 -1.25785e+05 3.11692e+04 -9.46158e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 -3.10856e+01 2.11846e-04 DD step 9398999 load imb.: force 17.4% Step Time Lambda 9399000 187980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19889e+03 1.26156e+04 3.21410e+01 5.26931e+01 -9.15885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47670e+04 -1.52856e+04 -1.25742e+05 3.18108e+04 -9.39309e+04 Temperature Pressure (bar) Constr. rmsd 3.04286e+02 -6.00865e+01 1.98905e-04 DD step 9399499 load imb.: force 18.9% Step Time Lambda 9399500 187990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95028e+03 1.22879e+04 4.44434e+01 7.59007e+01 -9.05794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51952e+04 -1.52051e+04 -1.25621e+05 3.17261e+04 -9.38950e+04 Temperature Pressure (bar) Constr. rmsd 3.03476e+02 6.74340e+01 1.99251e-04 DD step 9399999 load imb.: force 17.7% Step Time Lambda 9400000 188000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08097e+03 1.23951e+04 2.66572e+01 4.91472e+01 -9.10129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55849e+04 -1.53204e+04 -1.26366e+05 3.16623e+04 -9.47041e+04 Temperature Pressure (bar) Constr. rmsd 3.02865e+02 6.36332e+01 1.84224e-04 DD step 9400499 load imb.: force 22.1% Step Time Lambda 9400500 188010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17474e+03 1.24244e+04 2.38830e+01 5.82784e+01 -9.06438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48458e+04 -1.53645e+04 -1.25173e+05 3.15503e+04 -9.36224e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 5.17584e+00 2.01603e-04 DD step 9400999 load imb.: force 16.2% Step Time Lambda 9401000 188020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78870e+03 1.20353e+04 2.40501e+01 4.04279e+01 -9.09825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39124e+04 -1.50415e+04 -1.25048e+05 3.12492e+04 -9.37987e+04 Temperature Pressure (bar) Constr. rmsd 2.98914e+02 8.18062e+01 2.13735e-04 DD step 9401499 load imb.: force 19.7% Step Time Lambda 9401500 188030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06666e+03 1.22037e+04 3.74111e+01 5.26871e+01 -9.04552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44330e+04 -1.52775e+04 -1.24805e+05 3.10700e+04 -9.37353e+04 Temperature Pressure (bar) Constr. rmsd 2.97200e+02 2.06311e+01 1.90702e-04 DD step 9401999 load imb.: force 23.5% Step Time Lambda 9402000 188040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93458e+03 1.21938e+04 2.91317e+01 7.50553e+01 -9.08853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50166e+04 -1.52071e+04 -1.25876e+05 3.15362e+04 -9.43403e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 4.23096e+01 2.03498e-04 DD step 9402499 load imb.: force 16.1% Step Time Lambda 9402500 188050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05272e+03 1.23227e+04 5.09668e+01 6.48486e+01 -9.08463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54747e+04 -1.53072e+04 -1.26137e+05 3.12322e+04 -9.49047e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 7.08316e+01 1.93935e-04 DD step 9402999 load imb.: force 17.1% Step Time Lambda 9403000 188060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92239e+03 1.23720e+04 2.82862e+01 5.79027e+01 -9.10765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47945e+04 -1.51768e+04 -1.25667e+05 3.15407e+04 -9.41265e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 3.57615e+01 1.95004e-04 DD step 9403499 load imb.: force 18.2% Step Time Lambda 9403500 188070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14632e+03 1.22278e+04 2.93443e+01 6.84218e+01 -9.16355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47208e+04 -1.51901e+04 -1.26075e+05 3.12146e+04 -9.48599e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 -7.51181e+01 1.90138e-04 DD step 9403999 load imb.: force 18.9% Step Time Lambda 9404000 188080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09875e+03 1.21489e+04 3.48193e+01 8.91605e+01 -9.10906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50133e+04 -1.52218e+04 -1.25954e+05 3.08764e+04 -9.50776e+04 Temperature Pressure (bar) Constr. rmsd 2.95348e+02 8.08799e+01 1.95998e-04 DD step 9404499 load imb.: force 19.5% Step Time Lambda 9404500 188090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02297e+03 1.19274e+04 3.73387e+01 6.92551e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43134e+04 -1.50678e+04 -1.25520e+05 3.09295e+04 -9.45907e+04 Temperature Pressure (bar) Constr. rmsd 2.95856e+02 -1.31384e+02 1.94238e-04 DD step 9404999 load imb.: force 21.4% Step Time Lambda 9405000 188100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12988e+03 1.21648e+04 3.42296e+01 6.80530e+01 -9.12831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48538e+04 -1.52742e+04 -1.26014e+05 3.11376e+04 -9.48765e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 5.43373e+00 1.91211e-04 DD step 9405499 load imb.: force 17.5% Step Time Lambda 9405500 188110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11037e+03 1.24218e+04 2.91191e+01 6.76864e+01 -9.08745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53902e+04 -1.53173e+04 -1.25953e+05 3.16929e+04 -9.42600e+04 Temperature Pressure (bar) Constr. rmsd 3.03158e+02 1.70369e+01 2.05211e-04 DD step 9405999 load imb.: force 18.3% Step Time Lambda 9406000 188120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98412e+03 1.21660e+04 3.79891e+01 7.82178e+01 -9.09358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45217e+04 -1.52581e+04 -1.25449e+05 3.11183e+04 -9.43309e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 9.73130e+01 1.88870e-04 DD step 9406499 load imb.: force 18.7% Step Time Lambda 9406500 188130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00336e+03 1.23033e+04 3.24092e+01 5.36674e+01 -9.09261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47327e+04 -1.52576e+04 -1.25524e+05 3.15189e+04 -9.40048e+04 Temperature Pressure (bar) Constr. rmsd 3.01494e+02 2.97484e+01 1.92493e-04 DD step 9406999 load imb.: force 18.9% Step Time Lambda 9407000 188140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92256e+03 1.22718e+04 2.02818e+01 5.07581e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54465e+04 -1.51410e+04 -1.26398e+05 3.11601e+04 -9.52383e+04 Temperature Pressure (bar) Constr. rmsd 2.98061e+02 6.85332e+01 1.94137e-04 DD step 9407499 load imb.: force 16.9% Step Time Lambda 9407500 188150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04537e+03 1.20811e+04 2.24577e+01 6.48837e+01 -9.17336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40833e+04 -1.51138e+04 -1.25717e+05 3.11652e+04 -9.45518e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 -4.22512e+01 2.18636e-04 DD step 9407999 load imb.: force 17.7% Step Time Lambda 9408000 188160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95710e+03 1.22972e+04 4.42701e+01 4.50774e+01 -9.07119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53341e+04 -1.52178e+04 -1.25920e+05 3.12954e+04 -9.46248e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 3.89720e+01 1.99213e-04 DD step 9408499 load imb.: force 17.4% Step Time Lambda 9408500 188170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04716e+03 1.25081e+04 1.85574e+01 5.58796e+01 -9.10829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55167e+04 -1.53314e+04 -1.26301e+05 3.12927e+04 -9.50086e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 -6.60456e+01 1.85037e-04 DD step 9408999 load imb.: force 20.1% Step Time Lambda 9409000 188180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02569e+03 1.21930e+04 2.13793e+01 6.72463e+01 -9.09047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50049e+04 -1.52718e+04 -1.25874e+05 3.12133e+04 -9.46607e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 -2.23303e+01 1.89289e-04 DD step 9409499 load imb.: force 20.9% Step Time Lambda 9409500 188190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07961e+03 1.22238e+04 2.63034e+01 4.89241e+01 -9.10381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47205e+04 -1.51302e+04 -1.25510e+05 3.15312e+04 -9.39788e+04 Temperature Pressure (bar) Constr. rmsd 3.01612e+02 6.21877e+01 2.01017e-04 DD step 9409999 load imb.: force 19.0% Step Time Lambda 9410000 188200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23532e+03 1.20394e+04 2.61996e+01 5.31157e+01 -9.12186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50155e+04 -1.53407e+04 -1.26221e+05 3.12481e+04 -9.49728e+04 Temperature Pressure (bar) Constr. rmsd 2.98903e+02 2.58312e+01 1.92448e-04 DD step 9410499 load imb.: force 22.0% Step Time Lambda 9410500 188210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94713e+03 1.23150e+04 3.32623e+01 5.15891e+01 -9.19052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48856e+04 -1.52222e+04 -1.26666e+05 3.11866e+04 -9.54795e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 3.37892e+01 1.91127e-04 DD step 9410999 load imb.: force 19.0% Step Time Lambda 9411000 188220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03393e+03 1.22622e+04 2.91918e+01 5.21678e+01 -9.15528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47660e+04 -1.51889e+04 -1.26130e+05 3.13016e+04 -9.48285e+04 Temperature Pressure (bar) Constr. rmsd 2.99415e+02 -1.26385e+02 2.01939e-04 DD step 9411499 load imb.: force 19.8% Step Time Lambda 9411500 188230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02494e+03 1.21739e+04 2.18294e+01 5.26980e+01 -9.13901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48502e+04 -1.51616e+04 -1.26129e+05 3.11823e+04 -9.49462e+04 Temperature Pressure (bar) Constr. rmsd 2.98274e+02 2.83735e+01 1.99498e-04 DD step 9411999 load imb.: force 19.5% Step Time Lambda 9412000 188240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30284e+03 1.22480e+04 3.02317e+01 6.25894e+01 -9.16992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44207e+04 -1.53250e+04 -1.25801e+05 3.15249e+04 -9.42762e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 3.81425e+01 2.00658e-04 DD step 9412499 load imb.: force 22.2% Step Time Lambda 9412500 188250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13973e+03 1.22717e+04 2.33220e+01 5.99597e+01 -9.12067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49316e+04 -1.52874e+04 -1.25931e+05 3.11719e+04 -9.47590e+04 Temperature Pressure (bar) Constr. rmsd 2.98175e+02 -3.77313e+01 1.92353e-04 DD step 9412999 load imb.: force 19.4% Step Time Lambda 9413000 188260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10974e+03 1.23469e+04 2.80677e+01 5.23574e+01 -9.20964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48471e+04 -1.52127e+04 -1.26619e+05 3.15499e+04 -9.50693e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 2.14054e+01 1.98136e-04 DD step 9413499 load imb.: force 17.9% Step Time Lambda 9413500 188270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12211e+03 1.20419e+04 2.48427e+01 7.04167e+01 -9.16706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40142e+04 -1.51582e+04 -1.25584e+05 3.11000e+04 -9.44838e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 3.82046e+01 1.91318e-04 DD step 9413999 load imb.: force 22.3% Step Time Lambda 9414000 188280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99157e+03 1.23543e+04 2.67998e+01 5.53615e+01 -9.12163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46971e+04 -1.52372e+04 -1.25722e+05 3.14229e+04 -9.42995e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 -6.11944e-01 1.89663e-04 DD step 9414499 load imb.: force 17.2% Step Time Lambda 9414500 188290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09840e+03 1.21537e+04 4.16746e+01 5.46243e+01 -9.10502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45788e+04 -1.51064e+04 -1.25387e+05 3.09532e+04 -9.44338e+04 Temperature Pressure (bar) Constr. rmsd 2.96083e+02 -5.73659e+01 1.94350e-04 DD step 9414999 load imb.: force 17.7% Step Time Lambda 9415000 188300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07409e+03 1.21083e+04 2.90578e+01 4.58827e+01 -9.07279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49893e+04 -1.53366e+04 -1.25796e+05 3.13246e+04 -9.44718e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 -5.87398e+00 2.03420e-04 DD step 9415499 load imb.: force 18.0% Step Time Lambda 9415500 188310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20168e+03 1.22427e+04 3.46338e+01 7.45546e+01 -9.07953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48256e+04 -1.52075e+04 -1.25275e+05 3.13087e+04 -9.39661e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 1.09771e+01 1.89563e-04 DD step 9415999 load imb.: force 19.9% Step Time Lambda 9416000 188320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16275e+03 1.21729e+04 2.91065e+01 6.78887e+01 -9.09843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50337e+04 -1.52476e+04 -1.25833e+05 3.17411e+04 -9.40920e+04 Temperature Pressure (bar) Constr. rmsd 3.03619e+02 1.24072e+01 1.83568e-04 DD step 9416499 load imb.: force 17.7% Step Time Lambda 9416500 188330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12895e+03 1.24041e+04 2.56598e+01 8.12498e+01 -9.11105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50747e+04 -1.52668e+04 -1.25812e+05 3.10425e+04 -9.47696e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 -1.20341e+01 2.04921e-04 DD step 9416999 load imb.: force 18.0% Step Time Lambda 9417000 188340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83782e+03 1.23371e+04 2.33471e+01 4.64755e+01 -9.13574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49062e+04 -1.52384e+04 -1.26257e+05 3.13572e+04 -9.49001e+04 Temperature Pressure (bar) Constr. rmsd 2.99947e+02 -1.22070e+01 2.14694e-04 DD step 9417499 load imb.: force 20.4% Step Time Lambda 9417500 188350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10484e+03 1.22397e+04 3.46707e+01 5.73989e+01 -9.14022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48401e+04 -1.52434e+04 -1.26049e+05 3.18095e+04 -9.42397e+04 Temperature Pressure (bar) Constr. rmsd 3.04273e+02 2.37536e+01 2.08707e-04 DD step 9417999 load imb.: force 19.7% Step Time Lambda 9418000 188360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11058e+03 1.23399e+04 2.61085e+01 6.14537e+01 -9.13619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51607e+04 -1.53737e+04 -1.26358e+05 3.11655e+04 -9.51927e+04 Temperature Pressure (bar) Constr. rmsd 2.98113e+02 6.46302e+01 1.91334e-04 DD step 9418499 load imb.: force 19.6% Step Time Lambda 9418500 188370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09329e+03 1.21793e+04 4.04277e+01 6.42122e+01 -9.13910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48328e+04 -1.51964e+04 -1.26043e+05 3.09800e+04 -9.50629e+04 Temperature Pressure (bar) Constr. rmsd 2.96339e+02 3.47084e+01 1.89679e-04 DD step 9418999 load imb.: force 18.7% Step Time Lambda 9419000 188380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97199e+03 1.21083e+04 3.64035e+01 5.20264e+01 -9.08607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46212e+04 -1.52584e+04 -1.25572e+05 3.12447e+04 -9.43270e+04 Temperature Pressure (bar) Constr. rmsd 2.98871e+02 7.07096e+01 2.02108e-04 DD step 9419499 load imb.: force 17.1% Step Time Lambda 9419500 188390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08138e+03 1.22063e+04 3.60677e+01 4.49638e+01 -9.12120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45251e+04 -1.52076e+04 -1.25576e+05 3.13788e+04 -9.41971e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 9.65824e+01 1.88432e-04 DD step 9419999 load imb.: force 19.0% Step Time Lambda 9420000 188400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22747e+03 1.18928e+04 2.20208e+01 7.30358e+01 -9.15938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42731e+04 -1.51732e+04 -1.25825e+05 3.13873e+04 -9.44376e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 -8.20649e+01 2.02398e-04 DD step 9420499 load imb.: force 18.4% Step Time Lambda 9420500 188410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77012e+03 1.21919e+04 2.78851e+01 6.26207e+01 -9.09008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42815e+04 -1.51136e+04 -1.25243e+05 3.17202e+04 -9.35232e+04 Temperature Pressure (bar) Constr. rmsd 3.03419e+02 -2.27796e+01 2.06606e-04 DD step 9420999 load imb.: force 23.6% Step Time Lambda 9421000 188420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07744e+03 1.23162e+04 2.95891e+01 5.05110e+01 -9.13408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47743e+04 -1.53681e+04 -1.26010e+05 3.15599e+04 -9.44496e+04 Temperature Pressure (bar) Constr. rmsd 3.01885e+02 -1.03848e+02 2.09833e-04 DD step 9421499 load imb.: force 21.0% Step Time Lambda 9421500 188430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96626e+03 1.21726e+04 3.67914e+01 7.94393e+01 -9.14336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45476e+04 -1.52217e+04 -1.25948e+05 3.09230e+04 -9.50249e+04 Temperature Pressure (bar) Constr. rmsd 2.95793e+02 -4.57655e+00 1.93389e-04 DD step 9421999 load imb.: force 20.4% Step Time Lambda 9422000 188440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05530e+03 1.21397e+04 3.03326e+01 4.14239e+01 -9.09561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48856e+04 -1.52138e+04 -1.25789e+05 3.13615e+04 -9.44273e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 1.39991e+02 2.04167e-04 DD step 9422499 load imb.: force 19.6% Step Time Lambda 9422500 188450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19639e+03 1.21750e+04 3.06213e+01 6.20551e+01 -9.13461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45839e+04 -1.53177e+04 -1.25784e+05 3.16689e+04 -9.41147e+04 Temperature Pressure (bar) Constr. rmsd 3.02929e+02 3.79030e+01 2.04742e-04 DD step 9422999 load imb.: force 21.7% Step Time Lambda 9423000 188460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29896e+03 1.22039e+04 2.37117e+01 6.14782e+01 -9.12810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50790e+04 -1.53529e+04 -1.26125e+05 3.15412e+04 -9.45837e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 2.76597e-01 2.03391e-04 DD step 9423499 load imb.: force 21.7% Step Time Lambda 9423500 188470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03588e+03 1.22779e+04 4.04696e+01 7.05726e+01 -9.16932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46068e+04 -1.52505e+04 -1.26126e+05 3.15434e+04 -9.45822e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 -7.22067e+01 2.07411e-04 DD step 9423999 load imb.: force 24.0% Step Time Lambda 9424000 188480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05119e+03 1.23961e+04 1.88030e+01 6.22630e+01 -9.10918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48549e+04 -1.52385e+04 -1.25657e+05 3.17363e+04 -9.39206e+04 Temperature Pressure (bar) Constr. rmsd 3.03573e+02 7.91939e+01 2.02170e-04 DD step 9424499 load imb.: force 18.4% Step Time Lambda 9424500 188490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19051e+03 1.21919e+04 2.85428e+01 4.82880e+01 -9.12004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47352e+04 -1.53002e+04 -1.25777e+05 3.15933e+04 -9.41833e+04 Temperature Pressure (bar) Constr. rmsd 3.02205e+02 1.28794e+01 1.92109e-04 DD step 9424999 load imb.: force 21.3% Step Time Lambda 9425000 188500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92290e+03 1.20061e+04 2.52092e+01 5.20516e+01 -9.09040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49661e+04 -1.52432e+04 -1.26107e+05 3.12820e+04 -9.48251e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 -6.42735e+00 2.08036e-04 DD step 9425499 load imb.: force 24.2% Step Time Lambda 9425500 188510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94758e+03 1.23733e+04 2.73144e+01 6.54122e+01 -9.15239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48585e+04 -1.52252e+04 -1.26194e+05 3.13910e+04 -9.48031e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 5.40692e+01 1.91378e-04 DD step 9425999 load imb.: force 19.0% Step Time Lambda 9426000 188520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20919e+03 1.23073e+04 2.77960e+01 7.85512e+01 -9.11733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53001e+04 -1.53997e+04 -1.26250e+05 3.13460e+04 -9.49042e+04 Temperature Pressure (bar) Constr. rmsd 2.99840e+02 -3.69660e+01 2.07325e-04 DD step 9426499 load imb.: force 18.5% Step Time Lambda 9426500 188530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03536e+03 1.24015e+04 3.27579e+01 6.70572e+01 -9.08674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46952e+04 -1.52494e+04 -1.25275e+05 3.11538e+04 -9.41216e+04 Temperature Pressure (bar) Constr. rmsd 2.98001e+02 1.45205e+01 1.96084e-04 DD step 9426999 load imb.: force 20.8% Step Time Lambda 9427000 188540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17516e+03 1.23596e+04 2.77421e+01 5.55838e+01 -9.15313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50076e+04 -1.54333e+04 -1.26354e+05 3.14170e+04 -9.49371e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 1.82198e+01 2.06767e-04 DD step 9427499 load imb.: force 20.0% Step Time Lambda 9427500 188550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22277e+03 1.22208e+04 3.99147e+01 4.76790e+01 -9.13039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47637e+04 -1.54068e+04 -1.25943e+05 3.12305e+04 -9.47127e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 1.75463e+01 2.00671e-04 DD step 9427999 load imb.: force 20.7% Step Time Lambda 9428000 188560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03742e+03 1.25661e+04 3.82399e+01 9.00425e+01 -9.11156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58534e+04 -1.54096e+04 -1.26647e+05 3.12076e+04 -9.54391e+04 Temperature Pressure (bar) Constr. rmsd 2.98516e+02 -1.68541e+01 1.87464e-04 DD step 9428499 load imb.: force 18.6% Step Time Lambda 9428500 188570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93361e+03 1.23983e+04 2.98381e+01 4.50934e+01 -9.07047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48587e+04 -1.53432e+04 -1.25500e+05 3.14857e+04 -9.40141e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 -9.00667e+01 2.01942e-04 DD step 9428999 load imb.: force 18.1% Step Time Lambda 9429000 188580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11578e+03 1.23995e+04 2.35308e+01 7.24558e+01 -9.11013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47938e+04 -1.53175e+04 -1.25601e+05 3.18018e+04 -9.37995e+04 Temperature Pressure (bar) Constr. rmsd 3.04200e+02 -4.24828e+01 1.94481e-04 DD step 9429499 load imb.: force 18.5% Step Time Lambda 9429500 188590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13088e+03 1.23997e+04 3.32620e+01 7.31111e+01 -9.11440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49990e+04 -1.51172e+04 -1.25623e+05 3.15800e+04 -9.40431e+04 Temperature Pressure (bar) Constr. rmsd 3.02079e+02 8.89244e+01 1.95331e-04 DD step 9429999 load imb.: force 17.4% Step Time Lambda 9430000 188600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07341e+03 1.22133e+04 4.79522e+01 5.89535e+01 -9.08417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48633e+04 -1.52269e+04 -1.25538e+05 3.14628e+04 -9.40755e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 7.01177e+01 2.02878e-04 DD step 9430499 load imb.: force 19.6% Step Time Lambda 9430500 188610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09056e+03 1.22665e+04 4.48752e+01 4.60720e+01 -9.09010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49948e+04 -1.53014e+04 -1.25749e+05 3.18412e+04 -9.39080e+04 Temperature Pressure (bar) Constr. rmsd 3.04577e+02 5.94442e+01 2.03754e-04 DD step 9430999 load imb.: force 21.8% Step Time Lambda 9431000 188620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95417e+03 1.23207e+04 3.35619e+01 4.14328e+01 -9.10393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51028e+04 -1.53142e+04 -1.26107e+05 3.15122e+04 -9.45944e+04 Temperature Pressure (bar) Constr. rmsd 3.01429e+02 -3.75838e+01 1.99755e-04 DD step 9431499 load imb.: force 20.9% Step Time Lambda 9431500 188630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01548e+03 1.25254e+04 5.27570e+01 5.60446e+01 -9.15923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54244e+04 -1.53909e+04 -1.26758e+05 3.09856e+04 -9.57724e+04 Temperature Pressure (bar) Constr. rmsd 2.96392e+02 -2.51496e+01 1.99337e-04 DD step 9431999 load imb.: force 18.5% Step Time Lambda 9432000 188640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20971e+03 1.22440e+04 4.34518e+01 5.35441e+01 -9.14512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45285e+04 -1.52690e+04 -1.25698e+05 3.14070e+04 -9.42910e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 -7.67636e+00 1.83442e-04 DD step 9432499 load imb.: force 19.1% Step Time Lambda 9432500 188650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16080e+03 1.22989e+04 3.66056e+01 6.55005e+01 -9.04138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46866e+04 -1.51901e+04 -1.24729e+05 3.14768e+04 -9.32519e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 -9.12283e+01 1.97158e-04 DD step 9432999 load imb.: force 17.7% Step Time Lambda 9433000 188660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91664e+03 1.23491e+04 3.32893e+01 5.19215e+01 -9.08349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52558e+04 -1.52894e+04 -1.26029e+05 3.14178e+04 -9.46114e+04 Temperature Pressure (bar) Constr. rmsd 3.00527e+02 1.09506e+01 1.94247e-04 DD step 9433499 load imb.: force 23.1% Step Time Lambda 9433500 188670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20209e+03 1.19776e+04 3.42152e+01 6.92748e+01 -9.08938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47185e+04 -1.51065e+04 -1.25436e+05 3.13637e+04 -9.40719e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 9.94402e+01 1.92275e-04 DD step 9433999 load imb.: force 16.5% Step Time Lambda 9434000 188680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08473e+03 1.19508e+04 3.44883e+01 5.21030e+01 -9.11057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43384e+04 -1.51176e+04 -1.25440e+05 3.14329e+04 -9.40067e+04 Temperature Pressure (bar) Constr. rmsd 3.00671e+02 -7.01776e+01 2.13460e-04 DD step 9434499 load imb.: force 18.7% Step Time Lambda 9434500 188690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99383e+03 1.25988e+04 2.98125e+01 6.34386e+01 -9.10496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52011e+04 -1.53834e+04 -1.25948e+05 3.16175e+04 -9.43306e+04 Temperature Pressure (bar) Constr. rmsd 3.02437e+02 -5.59645e+01 1.90693e-04 DD step 9434999 load imb.: force 17.2% Step Time Lambda 9435000 188700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10519e+03 1.22174e+04 2.54366e+01 5.76524e+01 -9.12371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46361e+04 -1.53134e+04 -1.25781e+05 3.15893e+04 -9.41916e+04 Temperature Pressure (bar) Constr. rmsd 3.02167e+02 9.52848e-02 1.95268e-04 DD step 9435499 load imb.: force 22.7% Step Time Lambda 9435500 188710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04670e+03 1.20826e+04 4.17040e+01 5.15182e+01 -9.13123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47023e+04 -1.51690e+04 -1.25961e+05 3.13400e+04 -9.46211e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 2.26726e+01 1.94906e-04 DD step 9435999 load imb.: force 18.8% Step Time Lambda 9436000 188720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00742e+03 1.21706e+04 4.18942e+01 6.73718e+01 -9.15620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50479e+04 -1.51572e+04 -1.26480e+05 3.10333e+04 -9.54465e+04 Temperature Pressure (bar) Constr. rmsd 2.96849e+02 3.64886e+01 1.93707e-04 DD step 9436499 load imb.: force 19.7% Step Time Lambda 9436500 188730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03673e+03 1.23380e+04 3.44112e+01 7.49164e+01 -9.05973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48482e+04 -1.54674e+04 -1.25429e+05 3.16741e+04 -9.37546e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 2.51085e+01 2.06901e-04 DD step 9436999 load imb.: force 17.7% Step Time Lambda 9437000 188740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86672e+03 1.22926e+04 2.33050e+01 5.47068e+01 -9.03525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48456e+04 -1.52447e+04 -1.25206e+05 3.13779e+04 -9.38276e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 -2.45328e+01 2.02070e-04 DD step 9437499 load imb.: force 19.6% Step Time Lambda 9437500 188750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05607e+03 1.22707e+04 2.64016e+01 6.25603e+01 -9.07704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46741e+04 -1.52450e+04 -1.25274e+05 3.12208e+04 -9.40530e+04 Temperature Pressure (bar) Constr. rmsd 2.98642e+02 -6.82888e+00 2.06333e-04 DD step 9437999 load imb.: force 21.3% Step Time Lambda 9438000 188760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07607e+03 1.23237e+04 2.19080e+01 6.38959e+01 -9.10452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47699e+04 -1.52406e+04 -1.25570e+05 3.11655e+04 -9.44047e+04 Temperature Pressure (bar) Constr. rmsd 2.98113e+02 1.61023e+01 1.90023e-04 DD step 9438499 load imb.: force 26.2% Step Time Lambda 9438500 188770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04639e+03 1.20734e+04 3.23639e+01 5.66342e+01 -9.12083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50342e+04 -1.52061e+04 -1.26240e+05 3.18010e+04 -9.44388e+04 Temperature Pressure (bar) Constr. rmsd 3.04192e+02 1.20011e+02 2.00000e-04 DD step 9438999 load imb.: force 19.3% Step Time Lambda 9439000 188780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78673e+03 1.24706e+04 2.93829e+01 5.24000e+01 -9.15446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45337e+04 -1.53131e+04 -1.26052e+05 3.17765e+04 -9.42758e+04 Temperature Pressure (bar) Constr. rmsd 3.03958e+02 -1.38605e+01 2.02799e-04 DD step 9439499 load imb.: force 18.9% Step Time Lambda 9439500 188790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08130e+03 1.20301e+04 2.43176e+01 5.47727e+01 -9.09112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43095e+04 -1.51595e+04 -1.25190e+05 3.19815e+04 -9.32082e+04 Temperature Pressure (bar) Constr. rmsd 3.05919e+02 -2.91797e+01 2.03850e-04 DD step 9439999 load imb.: force 19.1% Step Time Lambda 9440000 188800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94287e+03 1.20144e+04 3.35289e+01 6.94666e+01 -9.06798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44295e+04 -1.51584e+04 -1.25208e+05 3.11084e+04 -9.40991e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 2.26834e+01 1.95345e-04 DD step 9440499 load imb.: force 19.1% Step Time Lambda 9440500 188810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95358e+03 1.19990e+04 5.02031e+01 6.22054e+01 -9.08804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44188e+04 -1.51758e+04 -1.25410e+05 3.15042e+04 -9.39059e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 2.77290e+01 1.87996e-04 DD step 9440999 load imb.: force 19.0% Step Time Lambda 9441000 188820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04390e+03 1.20988e+04 2.11309e+01 7.67103e+01 -9.17121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41621e+04 -1.51411e+04 -1.25775e+05 3.14145e+04 -9.43602e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 1.62904e+00 1.88479e-04 DD step 9441499 load imb.: force 22.0% Step Time Lambda 9441500 188830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13345e+03 1.21468e+04 2.69543e+01 4.91535e+01 -9.07990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46096e+04 -1.51986e+04 -1.25251e+05 3.14753e+04 -9.37755e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 -8.45856e+01 1.89917e-04 DD step 9441999 load imb.: force 21.1% Step Time Lambda 9442000 188840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05479e+03 1.23488e+04 2.79491e+01 7.61724e+01 -9.12400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50900e+04 -1.53699e+04 -1.26192e+05 3.12829e+04 -9.49092e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 6.55870e+01 2.02869e-04 DD step 9442499 load imb.: force 18.8% Step Time Lambda 9442500 188850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92855e+03 1.23840e+04 4.42581e+01 6.43692e+01 -9.11203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51152e+04 -1.53467e+04 -1.26161e+05 3.07578e+04 -9.54031e+04 Temperature Pressure (bar) Constr. rmsd 2.94214e+02 -4.82041e+01 1.88472e-04 DD step 9442999 load imb.: force 21.5% Step Time Lambda 9443000 188860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32129e+03 1.22893e+04 3.02336e+01 5.16382e+01 -9.13040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53915e+04 -1.53959e+04 -1.26399e+05 3.10322e+04 -9.53667e+04 Temperature Pressure (bar) Constr. rmsd 2.96838e+02 4.41077e+01 1.86466e-04 DD step 9443499 load imb.: force 20.4% Step Time Lambda 9443500 188870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10639e+03 1.21546e+04 2.81353e+01 4.42015e+01 -9.15734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47852e+04 -1.52823e+04 -1.26308e+05 3.13247e+04 -9.49829e+04 Temperature Pressure (bar) Constr. rmsd 2.99636e+02 4.21965e+01 1.97039e-04 DD step 9443999 load imb.: force 20.1% Step Time Lambda 9444000 188880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06723e+03 1.24662e+04 2.95942e+01 4.18914e+01 -9.16338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49980e+04 -1.53257e+04 -1.26352e+05 3.13390e+04 -9.50135e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 -5.64354e+01 1.99949e-04 DD step 9444499 load imb.: force 21.3% Step Time Lambda 9444500 188890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24487e+03 1.24269e+04 2.84018e+01 6.34018e+01 -9.08944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52111e+04 -1.52819e+04 -1.25624e+05 3.13263e+04 -9.42976e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 -3.78518e+01 1.94926e-04 DD step 9444999 load imb.: force 18.5% Step Time Lambda 9445000 188900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30077e+03 1.22504e+04 3.91333e+01 7.92293e+01 -9.12953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46421e+04 -1.51937e+04 -1.25462e+05 3.13530e+04 -9.41086e+04 Temperature Pressure (bar) Constr. rmsd 2.99907e+02 1.62354e+02 2.11462e-04 DD step 9445499 load imb.: force 19.8% Step Time Lambda 9445500 188910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31540e+03 1.23198e+04 2.69514e+01 4.84622e+01 -9.17864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48663e+04 -1.54056e+04 -1.26348e+05 3.13758e+04 -9.49719e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 6.29126e+00 2.10988e-04 DD step 9445999 load imb.: force 17.8% Step Time Lambda 9446000 188920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98463e+03 1.23332e+04 2.74253e+01 6.33215e+01 -9.17779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50648e+04 -1.52597e+04 -1.26694e+05 3.12658e+04 -9.54280e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 -2.40256e+00 1.99314e-04 DD step 9446499 load imb.: force 18.0% Step Time Lambda 9446500 188930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04123e+03 1.25225e+04 2.48054e+01 5.55876e+01 -9.13240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47250e+04 -1.54725e+04 -1.25877e+05 3.13018e+04 -9.45756e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 -1.15442e+02 1.95238e-04 DD step 9446999 load imb.: force 20.8% Step Time Lambda 9447000 188940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14151e+03 1.20266e+04 1.70974e+01 5.17815e+01 -9.13360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.51505e+04 -1.25973e+05 3.19591e+04 -9.40136e+04 Temperature Pressure (bar) Constr. rmsd 3.05704e+02 -2.50634e+01 2.01982e-04 DD step 9447499 load imb.: force 24.9% Step Time Lambda 9447500 188950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13264e+03 1.21406e+04 2.71023e+01 5.28392e+01 -9.16918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45538e+04 -1.50628e+04 -1.25955e+05 3.13072e+04 -9.46479e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 1.48388e+01 1.82012e-04 DD step 9447999 load imb.: force 18.6% Step Time Lambda 9448000 188960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16961e+03 1.22657e+04 2.43054e+01 5.18540e+01 -9.08514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48886e+04 -1.53320e+04 -1.25560e+05 3.16104e+04 -9.39500e+04 Temperature Pressure (bar) Constr. rmsd 3.02369e+02 1.55240e+01 1.91496e-04 DD step 9448499 load imb.: force 22.0% Step Time Lambda 9448500 188970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10056e+03 1.20004e+04 2.87283e+01 4.58760e+01 -9.15615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46038e+04 -1.51065e+04 -1.26096e+05 3.14809e+04 -9.46152e+04 Temperature Pressure (bar) Constr. rmsd 3.01131e+02 -5.15642e+01 1.96898e-04 DD step 9448999 load imb.: force 18.7% Step Time Lambda 9449000 188980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02286e+03 1.21482e+04 2.86659e+01 5.13309e+01 -9.06430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48947e+04 -1.51001e+04 -1.25387e+05 3.13661e+04 -9.40206e+04 Temperature Pressure (bar) Constr. rmsd 3.00032e+02 6.24007e+01 2.04370e-04 DD step 9449499 load imb.: force 19.0% Step Time Lambda 9449500 188990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05520e+03 1.19887e+04 2.37569e+01 7.14245e+01 -9.15116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45206e+04 -1.50532e+04 -1.25946e+05 3.11615e+04 -9.47849e+04 Temperature Pressure (bar) Constr. rmsd 2.98075e+02 1.78791e+01 1.79638e-04 DD step 9449999 load imb.: force 21.7% Step Time Lambda 9450000 189000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12736e+03 1.19407e+04 2.97862e+01 5.32302e+01 -9.07932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40281e+04 -1.51398e+04 -1.24810e+05 3.16903e+04 -9.31197e+04 Temperature Pressure (bar) Constr. rmsd 3.03133e+02 6.49101e+01 1.91668e-04 DD step 9450499 load imb.: force 18.3% Step Time Lambda 9450500 189010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99737e+03 1.22415e+04 3.17314e+01 7.75471e+01 -9.10745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49406e+04 -1.52389e+04 -1.25906e+05 3.15662e+04 -9.43397e+04 Temperature Pressure (bar) Constr. rmsd 3.01946e+02 7.83725e+01 1.95793e-04 DD step 9450999 load imb.: force 17.8% Step Time Lambda 9451000 189020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87123e+03 1.22215e+04 2.12143e+01 7.31916e+01 -9.07781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47070e+04 -1.52516e+04 -1.25550e+05 3.11034e+04 -9.44461e+04 Temperature Pressure (bar) Constr. rmsd 2.97519e+02 2.04281e+01 1.90993e-04 DD step 9451499 load imb.: force 20.8% Step Time Lambda 9451500 189030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01132e+03 1.23792e+04 2.20262e+01 4.50917e+01 -9.07523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56515e+04 -1.54381e+04 -1.26384e+05 3.16038e+04 -9.47805e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 3.54381e+01 2.05476e-04 DD step 9451999 load imb.: force 19.4% Step Time Lambda 9452000 189040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07800e+03 1.21605e+04 2.86396e+01 4.38300e+01 -9.16346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41832e+04 -1.53122e+04 -1.25819e+05 3.09830e+04 -9.48361e+04 Temperature Pressure (bar) Constr. rmsd 2.96367e+02 -1.85097e+01 2.05003e-04 DD step 9452499 load imb.: force 21.5% Step Time Lambda 9452500 189050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00407e+03 1.20517e+04 3.25444e+01 4.66580e+01 -9.14156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46472e+04 -1.51821e+04 -1.26110e+05 3.15153e+04 -9.45946e+04 Temperature Pressure (bar) Constr. rmsd 3.01459e+02 2.13894e+00 1.97039e-04 DD step 9452999 load imb.: force 18.8% Step Time Lambda 9453000 189060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13961e+03 1.22223e+04 2.49947e+01 7.18934e+01 -9.15079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.52013e+04 -1.26021e+05 3.12739e+04 -9.47468e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 -5.28570e+01 1.92105e-04 DD step 9453499 load imb.: force 23.1% Step Time Lambda 9453500 189070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95716e+03 1.23058e+04 1.73443e+01 4.46010e+01 -9.09850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57294e+04 -1.53427e+04 -1.26732e+05 3.16363e+04 -9.50960e+04 Temperature Pressure (bar) Constr. rmsd 3.02616e+02 -5.80090e+01 2.03798e-04 DD step 9453999 load imb.: force 19.1% Step Time Lambda 9454000 189080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95184e+03 1.22374e+04 2.20040e+01 3.66039e+01 -9.14346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50216e+04 -1.52711e+04 -1.26480e+05 3.17598e+04 -9.47197e+04 Temperature Pressure (bar) Constr. rmsd 3.03798e+02 1.94578e+01 1.99653e-04 DD step 9454499 load imb.: force 20.1% Step Time Lambda 9454500 189090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16518e+03 1.21624e+04 2.79559e+01 7.16288e+01 -9.11676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49074e+04 -1.53071e+04 -1.25955e+05 3.19165e+04 -9.40384e+04 Temperature Pressure (bar) Constr. rmsd 3.05297e+02 2.29833e+01 1.99002e-04 DD step 9454999 load imb.: force 21.1% Step Time Lambda 9455000 189100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87738e+03 1.23119e+04 2.44694e+01 4.94889e+01 -9.05249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50214e+04 -1.52526e+04 -1.25536e+05 3.15297e+04 -9.40060e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 -6.31353e+01 1.83278e-04 DD step 9455499 load imb.: force 23.3% Step Time Lambda 9455500 189110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12922e+03 1.20908e+04 6.07324e+01 5.40478e+01 -9.05983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52301e+04 -1.54268e+04 -1.25920e+05 3.10312e+04 -9.48891e+04 Temperature Pressure (bar) Constr. rmsd 2.96829e+02 -1.10200e+01 1.97802e-04 DD step 9455999 load imb.: force 19.0% Step Time Lambda 9456000 189120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10534e+03 1.20824e+04 4.57584e+01 4.58035e+01 -9.09032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44936e+04 -1.51795e+04 -1.25297e+05 3.10417e+04 -9.42553e+04 Temperature Pressure (bar) Constr. rmsd 2.96929e+02 6.75718e+01 1.92168e-04 DD step 9456499 load imb.: force 20.1% Step Time Lambda 9456500 189130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15755e+03 1.20269e+04 2.04483e+01 5.68605e+01 -9.07022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43596e+04 -1.50923e+04 -1.24892e+05 3.10212e+04 -9.38711e+04 Temperature Pressure (bar) Constr. rmsd 2.96733e+02 -3.25555e+01 2.02596e-04 DD step 9456999 load imb.: force 18.9% Step Time Lambda 9457000 189140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26052e+03 1.22968e+04 2.05409e+01 4.97882e+01 -9.17181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41828e+04 -1.52406e+04 -1.25514e+05 3.16839e+04 -9.38298e+04 Temperature Pressure (bar) Constr. rmsd 3.03072e+02 -1.38613e+01 1.93697e-04 DD step 9457499 load imb.: force 19.5% Step Time Lambda 9457500 189150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04258e+03 1.23725e+04 2.61163e+01 8.06198e+01 -9.11563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45574e+04 -1.52365e+04 -1.25428e+05 3.09023e+04 -9.45260e+04 Temperature Pressure (bar) Constr. rmsd 2.95596e+02 1.68995e+01 2.02733e-04 Writing checkpoint, step 9457625 at Thu Nov 27 20:47:35 2014 DD step 9457999 load imb.: force 17.5% Step Time Lambda 9458000 189160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19428e+03 1.24854e+04 1.57746e+01 6.17366e+01 -9.11010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50556e+04 -1.54512e+04 -1.25851e+05 3.13393e+04 -9.45113e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 -5.50961e+01 1.88021e-04 DD step 9458499 load imb.: force 19.5% Step Time Lambda 9458500 189170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10935e+03 1.23658e+04 3.62796e+01 4.51900e+01 -9.12043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49861e+04 -1.52413e+04 -1.25875e+05 3.12082e+04 -9.46668e+04 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 -5.63303e+01 1.95483e-04 DD step 9458999 load imb.: force 18.5% Step Time Lambda 9459000 189180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04130e+03 1.22603e+04 2.75820e+01 5.10870e+01 -9.12485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48526e+04 -1.53177e+04 -1.26039e+05 3.14827e+04 -9.45559e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 -5.82661e+01 1.95873e-04 DD step 9459499 load imb.: force 17.0% Step Time Lambda 9459500 189190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08736e+03 1.21080e+04 2.34632e+01 6.35967e+01 -9.12002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47206e+04 -1.52600e+04 -1.25898e+05 3.10759e+04 -9.48224e+04 Temperature Pressure (bar) Constr. rmsd 2.97256e+02 -9.42545e+01 1.98656e-04 DD step 9459999 load imb.: force 18.4% Step Time Lambda 9460000 189200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00989e+03 1.23839e+04 2.85751e+01 4.76315e+01 -9.13011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52572e+04 -1.53538e+04 -1.26442e+05 3.06961e+04 -9.57460e+04 Temperature Pressure (bar) Constr. rmsd 2.93623e+02 5.38618e+01 1.95956e-04 DD step 9460499 load imb.: force 17.7% Step Time Lambda 9460500 189210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10478e+03 1.23465e+04 1.08538e+01 6.04764e+01 -9.03580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53998e+04 -1.53904e+04 -1.25626e+05 3.10751e+04 -9.45505e+04 Temperature Pressure (bar) Constr. rmsd 2.97248e+02 -1.94405e+01 1.87152e-04 DD step 9460999 load imb.: force 22.8% Step Time Lambda 9461000 189220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04401e+03 1.26117e+04 2.46838e+01 5.45826e+01 -9.10014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54960e+04 -1.54003e+04 -1.26163e+05 3.14001e+04 -9.47626e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 1.10216e+02 2.01515e-04 DD step 9461499 load imb.: force 17.6% Step Time Lambda 9461500 189230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14630e+03 1.21855e+04 2.93834e+01 7.66247e+01 -9.15639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47488e+04 -1.53138e+04 -1.26189e+05 3.17912e+04 -9.43975e+04 Temperature Pressure (bar) Constr. rmsd 3.04098e+02 4.74774e+01 1.93516e-04 DD step 9461999 load imb.: force 18.1% Step Time Lambda 9462000 189240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00229e+03 1.19600e+04 1.74589e+01 8.46126e+01 -9.07171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43118e+04 -1.51340e+04 -1.25098e+05 3.13056e+04 -9.37929e+04 Temperature Pressure (bar) Constr. rmsd 2.99454e+02 -6.51440e+01 1.98595e-04 DD step 9462499 load imb.: force 18.7% Step Time Lambda 9462500 189250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17075e+03 1.22728e+04 2.21473e+01 7.10732e+01 -9.06333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49696e+04 -1.53630e+04 -1.25429e+05 3.14481e+04 -9.39811e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 -1.96192e+01 1.94607e-04 DD step 9462999 load imb.: force 19.1% Step Time Lambda 9463000 189260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04818e+03 1.23182e+04 2.83504e+01 6.66373e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51531e+04 -1.53068e+04 -1.26012e+05 3.11630e+04 -9.48495e+04 Temperature Pressure (bar) Constr. rmsd 2.98089e+02 -2.03483e+00 1.97289e-04 DD step 9463499 load imb.: force 17.5% Step Time Lambda 9463500 189270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89960e+03 1.24698e+04 1.73919e+01 5.01598e+01 -9.13703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49737e+04 -1.53277e+04 -1.26235e+05 3.12874e+04 -9.49474e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 3.85649e+01 1.86956e-04 DD step 9463999 load imb.: force 21.1% Step Time Lambda 9464000 189280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14346e+03 1.22212e+04 2.68454e+01 6.62205e+01 -9.11517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.52087e+04 -1.25737e+05 3.11691e+04 -9.45684e+04 Temperature Pressure (bar) Constr. rmsd 2.98147e+02 1.15042e+00 1.89315e-04 DD step 9464499 load imb.: force 19.9% Step Time Lambda 9464500 189290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11809e+03 1.21604e+04 2.55633e+01 7.61196e+01 -9.08713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48655e+04 -1.52181e+04 -1.25575e+05 3.16561e+04 -9.39186e+04 Temperature Pressure (bar) Constr. rmsd 3.02806e+02 8.93082e+01 1.98783e-04 DD step 9464999 load imb.: force 19.3% Step Time Lambda 9465000 189300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98901e+03 1.22238e+04 3.00557e+01 4.92442e+01 -9.14169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44783e+04 -1.51671e+04 -1.25770e+05 3.17576e+04 -9.40124e+04 Temperature Pressure (bar) Constr. rmsd 3.03777e+02 -2.09948e+01 2.01996e-04 DD step 9465499 load imb.: force 19.4% Step Time Lambda 9465500 189310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15872e+03 1.22256e+04 1.63744e+01 5.79525e+01 -9.09727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45336e+04 -1.52253e+04 -1.25273e+05 3.14434e+04 -9.38295e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 4.12541e+01 1.94629e-04 DD step 9465999 load imb.: force 18.9% Step Time Lambda 9466000 189320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13831e+03 1.22651e+04 3.29446e+01 5.98505e+01 -9.10438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48750e+04 -1.52678e+04 -1.25690e+05 3.08991e+04 -9.47913e+04 Temperature Pressure (bar) Constr. rmsd 2.95565e+02 3.44042e+01 1.95702e-04 DD step 9466499 load imb.: force 20.7% Step Time Lambda 9466500 189330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01298e+03 1.23184e+04 2.79280e+01 6.59013e+01 -9.12549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54766e+04 -1.54629e+04 -1.26769e+05 3.13495e+04 -9.54196e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 -8.88458e-01 1.83762e-04 DD step 9466999 load imb.: force 21.2% Step Time Lambda 9467000 189340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11407e+03 1.22156e+04 3.95552e+01 5.56760e+01 -9.09820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54986e+04 -1.53934e+04 -1.26449e+05 3.12535e+04 -9.51956e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 8.64388e-01 1.93360e-04 DD step 9467499 load imb.: force 17.1% Step Time Lambda 9467500 189350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98935e+03 1.19661e+04 3.08770e+01 7.06907e+01 -9.11909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46242e+04 -1.50883e+04 -1.25846e+05 3.14188e+04 -9.44277e+04 Temperature Pressure (bar) Constr. rmsd 3.00536e+02 -5.18193e+01 1.91135e-04 DD step 9467999 load imb.: force 18.4% Step Time Lambda 9468000 189360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10474e+03 1.21651e+04 2.40786e+01 6.08132e+01 -9.05935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49757e+04 -1.51767e+04 -1.25391e+05 3.16125e+04 -9.37786e+04 Temperature Pressure (bar) Constr. rmsd 3.02389e+02 2.95275e+01 1.97694e-04 DD step 9468499 load imb.: force 20.2% Step Time Lambda 9468500 189370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11052e+03 1.19996e+04 2.83810e+01 5.41995e+01 -9.13964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44342e+04 -1.51818e+04 -1.25820e+05 3.12596e+04 -9.45602e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 -6.12477e+01 1.85788e-04 DD step 9468999 load imb.: force 21.6% Step Time Lambda 9469000 189380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97049e+03 1.22210e+04 2.13024e+01 6.23414e+01 -9.12733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51011e+04 -1.52026e+04 -1.26302e+05 3.14944e+04 -9.48075e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -4.24853e+00 2.02646e-04 DD step 9469499 load imb.: force 16.9% Step Time Lambda 9469500 189390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14197e+03 1.20389e+04 3.69340e+01 5.92681e+01 -9.15368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47982e+04 -1.51849e+04 -1.26243e+05 3.11275e+04 -9.51154e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 -1.63355e+00 1.89759e-04 DD step 9469999 load imb.: force 19.4% Step Time Lambda 9470000 189400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13250e+03 1.23876e+04 2.54854e+01 5.10802e+01 -9.10422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48305e+04 -1.53028e+04 -1.25579e+05 3.11060e+04 -9.44727e+04 Temperature Pressure (bar) Constr. rmsd 2.97544e+02 -1.96922e+01 1.97381e-04 DD step 9470499 load imb.: force 19.5% Step Time Lambda 9470500 189410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03245e+03 1.21915e+04 1.46673e+01 3.94110e+01 -9.13660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45363e+04 -1.51399e+04 -1.25764e+05 3.11492e+04 -9.46149e+04 Temperature Pressure (bar) Constr. rmsd 2.97958e+02 1.04289e+01 1.85895e-04 DD step 9470999 load imb.: force 21.4% Step Time Lambda 9471000 189420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05391e+03 1.24568e+04 2.28842e+01 6.81188e+01 -9.10312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47642e+04 -1.53514e+04 -1.25545e+05 3.16263e+04 -9.39188e+04 Temperature Pressure (bar) Constr. rmsd 3.02521e+02 -2.51758e+01 1.85493e-04 DD step 9471499 load imb.: force 19.2% Step Time Lambda 9471500 189430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99694e+03 1.21062e+04 2.13604e+01 6.25976e+01 -9.14513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.51813e+04 -1.26070e+05 3.13379e+04 -9.47319e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 -5.02970e+01 1.89274e-04 DD step 9471999 load imb.: force 20.9% Step Time Lambda 9472000 189440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15916e+03 1.23076e+04 2.21814e+01 9.08606e+01 -9.17492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50109e+04 -1.52439e+04 -1.26424e+05 3.14533e+04 -9.49709e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 4.12571e+00 1.90417e-04 DD step 9472499 load imb.: force 19.6% Step Time Lambda 9472500 189450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90203e+03 1.24085e+04 2.94196e+01 6.95699e+01 -9.10121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53604e+04 -1.52575e+04 -1.26220e+05 3.10727e+04 -9.51478e+04 Temperature Pressure (bar) Constr. rmsd 2.97225e+02 -9.08619e+01 1.86802e-04 DD step 9472999 load imb.: force 19.4% Step Time Lambda 9473000 189460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03788e+03 1.24305e+04 3.77448e+01 6.79413e+01 -9.10947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48874e+04 -1.53671e+04 -1.25775e+05 3.14764e+04 -9.42988e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 -6.38517e+01 1.87451e-04 DD step 9473499 load imb.: force 19.3% Step Time Lambda 9473500 189470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86891e+03 1.24063e+04 2.79815e+01 7.40692e+01 -9.08403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50888e+04 -1.52370e+04 -1.25789e+05 3.15033e+04 -9.42855e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 -2.46680e+01 2.00713e-04 DD step 9473999 load imb.: force 21.5% Step Time Lambda 9474000 189480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42409e+03 1.23234e+04 3.38956e+01 7.44827e+01 -9.16273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50311e+04 -1.54435e+04 -1.26246e+05 3.17549e+04 -9.44911e+04 Temperature Pressure (bar) Constr. rmsd 3.03751e+02 -3.98614e+01 2.05366e-04 DD step 9474499 load imb.: force 20.0% Step Time Lambda 9474500 189490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05509e+03 1.22445e+04 4.25600e+01 5.07045e+01 -9.10868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48845e+04 -1.52990e+04 -1.25878e+05 3.12642e+04 -9.46133e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 2.92041e+01 1.95633e-04 DD step 9474999 load imb.: force 16.1% Step Time Lambda 9475000 189500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06967e+03 1.23821e+04 2.28794e+01 6.13377e+01 -9.09471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50070e+04 -1.52447e+04 -1.25663e+05 3.11914e+04 -9.44714e+04 Temperature Pressure (bar) Constr. rmsd 2.98361e+02 -1.45128e+01 2.04756e-04 DD step 9475499 load imb.: force 17.8% Step Time Lambda 9475500 189510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25742e+03 1.21518e+04 3.41063e+01 7.91583e+01 -9.18400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47854e+04 -1.52674e+04 -1.26370e+05 3.15122e+04 -9.48581e+04 Temperature Pressure (bar) Constr. rmsd 3.01430e+02 -1.39274e+01 1.93305e-04 DD step 9475999 load imb.: force 18.4% Step Time Lambda 9476000 189520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11455e+03 1.23961e+04 2.82297e+01 6.12870e+01 -9.13566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55390e+04 -1.52449e+04 -1.26540e+05 3.13546e+04 -9.51858e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 -1.88710e+01 1.86165e-04 DD step 9476499 load imb.: force 17.4% Step Time Lambda 9476500 189530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30843e+03 1.20225e+04 3.95950e+01 7.32169e+01 -9.10671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45068e+04 -1.51855e+04 -1.25316e+05 3.18527e+04 -9.34630e+04 Temperature Pressure (bar) Constr. rmsd 3.04687e+02 1.05907e+02 1.97582e-04 DD step 9476999 load imb.: force 19.8% Step Time Lambda 9477000 189540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97796e+03 1.21037e+04 3.59448e+01 4.65386e+01 -9.10181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46715e+04 -1.50789e+04 -1.25604e+05 3.16453e+04 -9.39591e+04 Temperature Pressure (bar) Constr. rmsd 3.02702e+02 -5.98391e+01 2.04733e-04 DD step 9477499 load imb.: force 21.6% Step Time Lambda 9477500 189550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11725e+03 1.22746e+04 1.21069e+01 5.54927e+01 -9.14851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49498e+04 -1.52129e+04 -1.26188e+05 3.13075e+04 -9.48809e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 6.77845e+01 1.93797e-04 DD step 9477999 load imb.: force 20.9% Step Time Lambda 9478000 189560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17828e+03 1.24800e+04 2.91241e+01 5.95202e+01 -9.13065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52721e+04 -1.53379e+04 -1.26170e+05 3.18985e+04 -9.42710e+04 Temperature Pressure (bar) Constr. rmsd 3.05125e+02 3.70438e+01 2.13229e-04 DD step 9478499 load imb.: force 20.0% Step Time Lambda 9478500 189570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06609e+03 1.24835e+04 3.68792e+01 5.35906e+01 -9.02480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51508e+04 -1.53126e+04 -1.25071e+05 3.13173e+04 -9.37541e+04 Temperature Pressure (bar) Constr. rmsd 2.99566e+02 6.64830e+01 1.97150e-04 DD step 9478999 load imb.: force 22.4% Step Time Lambda 9479000 189580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06688e+03 1.21154e+04 3.19335e+01 4.29949e+01 -9.13772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44509e+04 -1.51643e+04 -1.25735e+05 3.13144e+04 -9.44208e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 1.81093e+01 2.07280e-04 DD step 9479499 load imb.: force 17.2% Step Time Lambda 9479500 189590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05442e+03 1.22326e+04 2.94938e+01 6.08820e+01 -9.10667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46622e+04 -1.52996e+04 -1.25651e+05 3.15041e+04 -9.41470e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 9.21625e+01 1.94175e-04 DD step 9479999 load imb.: force 17.7% Step Time Lambda 9480000 189600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93697e+03 1.22863e+04 4.82099e+01 6.10622e+01 -9.15568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46499e+04 -1.50867e+04 -1.25961e+05 3.16016e+04 -9.43592e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 -4.61791e+01 1.98025e-04 DD step 9480499 load imb.: force 20.6% Step Time Lambda 9480500 189610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22861e+03 1.23149e+04 2.72782e+01 6.92976e+01 -9.11030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54478e+04 -1.55050e+04 -1.26416e+05 3.15130e+04 -9.49027e+04 Temperature Pressure (bar) Constr. rmsd 3.01438e+02 1.09369e+01 2.02620e-04 DD step 9480999 load imb.: force 25.7% Step Time Lambda 9481000 189620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02387e+03 1.23169e+04 2.33752e+01 6.23917e+01 -9.12810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49360e+04 -1.52671e+04 -1.26058e+05 3.19640e+04 -9.40936e+04 Temperature Pressure (bar) Constr. rmsd 3.05751e+02 -1.23270e+01 1.98203e-04 DD step 9481499 load imb.: force 20.2% Step Time Lambda 9481500 189630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83005e+03 1.22279e+04 4.32632e+01 4.94020e+01 -9.04970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52111e+04 -1.52074e+04 -1.25765e+05 3.15608e+04 -9.42041e+04 Temperature Pressure (bar) Constr. rmsd 3.01895e+02 2.29525e+00 1.93400e-04 DD step 9481999 load imb.: force 19.1% Step Time Lambda 9482000 189640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10671e+03 1.23150e+04 3.44354e+01 6.19203e+01 -9.08695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47992e+04 -1.52012e+04 -1.25352e+05 3.10288e+04 -9.43230e+04 Temperature Pressure (bar) Constr. rmsd 2.96806e+02 1.00559e+02 2.06002e-04 DD step 9482499 load imb.: force 18.0% Step Time Lambda 9482500 189650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94984e+03 1.22298e+04 3.08019e+01 4.16069e+01 -9.11834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45165e+04 -1.52027e+04 -1.25651e+05 3.22788e+04 -9.33718e+04 Temperature Pressure (bar) Constr. rmsd 3.08762e+02 1.64241e+01 2.05897e-04 DD step 9482999 load imb.: force 19.2% Step Time Lambda 9483000 189660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10269e+03 1.22734e+04 3.85616e+01 4.55417e+01 -9.07868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49147e+04 -1.52034e+04 -1.25445e+05 3.17882e+04 -9.36565e+04 Temperature Pressure (bar) Constr. rmsd 3.04070e+02 -2.22978e+01 1.99720e-04 DD step 9483499 load imb.: force 19.2% Step Time Lambda 9483500 189670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13729e+03 1.21956e+04 2.71113e+01 4.82445e+01 -9.15951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44925e+04 -1.52019e+04 -1.25881e+05 3.15046e+04 -9.43767e+04 Temperature Pressure (bar) Constr. rmsd 3.01356e+02 8.90658e+01 1.99099e-04 DD step 9483999 load imb.: force 22.1% Step Time Lambda 9484000 189680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11648e+03 1.22551e+04 2.41673e+01 5.11209e+01 -9.16279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51594e+04 -1.52482e+04 -1.26589e+05 3.16784e+04 -9.49102e+04 Temperature Pressure (bar) Constr. rmsd 3.03020e+02 1.12560e+01 1.98083e-04 DD step 9484499 load imb.: force 19.2% Step Time Lambda 9484500 189690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01664e+03 1.21491e+04 4.34104e+01 7.62473e+01 -9.18264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45945e+04 -1.51921e+04 -1.26328e+05 3.13807e+04 -9.49468e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 1.30194e+01 1.92956e-04 DD step 9484999 load imb.: force 20.7% Step Time Lambda 9485000 189700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01075e+03 1.24481e+04 2.67698e+01 6.60968e+01 -9.07706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50136e+04 -1.53326e+04 -1.25565e+05 3.17392e+04 -9.38258e+04 Temperature Pressure (bar) Constr. rmsd 3.03601e+02 1.89389e+01 2.09453e-04 DD step 9485499 load imb.: force 18.3% Step Time Lambda 9485500 189710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96559e+03 1.22109e+04 2.47414e+01 7.96437e+01 -9.09657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52213e+04 -1.52780e+04 -1.26184e+05 3.11204e+04 -9.50638e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 1.28211e+01 1.99599e-04 DD step 9485999 load imb.: force 19.6% Step Time Lambda 9486000 189720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15279e+03 1.24070e+04 3.11423e+01 7.50773e+01 -9.05935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53767e+04 -1.54510e+04 -1.25755e+05 3.14133e+04 -9.43420e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 -2.22139e+01 2.08919e-04 DD step 9486499 load imb.: force 18.3% Step Time Lambda 9486500 189730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95414e+03 1.21857e+04 3.47855e+01 7.52058e+01 -9.09927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44744e+04 -1.52664e+04 -1.25484e+05 3.16601e+04 -9.38236e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 1.32256e+02 2.09100e-04 DD step 9486999 load imb.: force 17.0% Step Time Lambda 9487000 189740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07607e+03 1.21753e+04 2.85190e+01 6.42481e+01 -9.13602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43269e+04 -1.52190e+04 -1.25562e+05 3.19107e+04 -9.36514e+04 Temperature Pressure (bar) Constr. rmsd 3.05241e+02 4.67515e+00 2.06018e-04 DD step 9487499 load imb.: force 17.1% Step Time Lambda 9487500 189750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08341e+03 1.20058e+04 2.45810e+01 5.52091e+01 -9.14149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40804e+04 -1.51104e+04 -1.25437e+05 3.10283e+04 -9.44082e+04 Temperature Pressure (bar) Constr. rmsd 2.96801e+02 -9.23221e+00 2.00443e-04 DD step 9487999 load imb.: force 16.0% Step Time Lambda 9488000 189760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18180e+03 1.24410e+04 3.26602e+01 6.21535e+01 -9.12465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51407e+04 -1.53157e+04 -1.25985e+05 3.10158e+04 -9.49696e+04 Temperature Pressure (bar) Constr. rmsd 2.96681e+02 6.37693e+01 1.92040e-04 DD step 9488499 load imb.: force 19.6% Step Time Lambda 9488500 189770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81404e+03 1.23400e+04 3.67108e+01 8.58833e+01 -9.10883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47248e+04 -1.51729e+04 -1.25709e+05 3.20947e+04 -9.36146e+04 Temperature Pressure (bar) Constr. rmsd 3.07001e+02 8.77156e+00 2.03390e-04 DD step 9488999 load imb.: force 19.6% Step Time Lambda 9489000 189780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05130e+03 1.23314e+04 1.99044e+01 5.33330e+01 -9.13868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43724e+04 -1.52127e+04 -1.25516e+05 3.19524e+04 -9.35635e+04 Temperature Pressure (bar) Constr. rmsd 3.05641e+02 3.37439e+01 1.96498e-04 DD step 9489499 load imb.: force 18.8% Step Time Lambda 9489500 189790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17853e+03 1.22850e+04 2.29568e+01 5.74328e+01 -9.12411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52566e+04 -1.53566e+04 -1.26310e+05 3.13714e+04 -9.49389e+04 Temperature Pressure (bar) Constr. rmsd 3.00083e+02 2.91804e+01 1.99422e-04 DD step 9489999 load imb.: force 18.3% Step Time Lambda 9490000 189800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22026e+03 1.20951e+04 3.34566e+01 5.52037e+01 -9.15339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44435e+04 -1.53022e+04 -1.25876e+05 3.14090e+04 -9.44666e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 1.68231e+01 2.02847e-04 DD step 9490499 load imb.: force 18.6% Step Time Lambda 9490500 189810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15687e+03 1.23981e+04 2.35567e+01 6.85142e+01 -9.12455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48308e+04 -1.54430e+04 -1.25872e+05 3.07882e+04 -9.50840e+04 Temperature Pressure (bar) Constr. rmsd 2.94504e+02 -1.17863e+02 1.99702e-04 DD step 9490999 load imb.: force 18.9% Step Time Lambda 9491000 189820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20785e+03 1.20212e+04 3.88345e+01 6.96355e+01 -9.15544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43867e+04 -1.52649e+04 -1.25869e+05 3.14883e+04 -9.43802e+04 Temperature Pressure (bar) Constr. rmsd 3.01201e+02 -8.82365e+01 1.89631e-04 DD step 9491499 load imb.: force 19.4% Step Time Lambda 9491500 189830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14160e+03 1.24015e+04 2.83927e+01 6.19811e+01 -9.15319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51277e+04 -1.54578e+04 -1.26484e+05 3.14015e+04 -9.50826e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 -1.64749e+01 1.84265e-04 DD step 9491999 load imb.: force 20.3% Step Time Lambda 9492000 189840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02076e+03 1.19111e+04 2.90498e+01 4.60741e+01 -9.09993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44735e+04 -1.52168e+04 -1.25683e+05 3.10330e+04 -9.46496e+04 Temperature Pressure (bar) Constr. rmsd 2.96846e+02 -3.05265e-01 1.97460e-04 DD step 9492499 load imb.: force 17.6% Step Time Lambda 9492500 189850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87584e+03 1.21661e+04 3.50823e+01 5.64604e+01 -9.09350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50704e+04 -1.51056e+04 -1.25978e+05 3.11813e+04 -9.47962e+04 Temperature Pressure (bar) Constr. rmsd 2.98265e+02 -3.10986e+00 1.98401e-04 DD step 9492999 load imb.: force 18.4% Step Time Lambda 9493000 189860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01870e+03 1.21145e+04 4.45126e+01 6.07572e+01 -9.17958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46125e+04 -1.52491e+04 -1.26419e+05 3.12726e+04 -9.51464e+04 Temperature Pressure (bar) Constr. rmsd 2.99137e+02 8.94839e+01 1.85178e-04 DD step 9493499 load imb.: force 21.7% Step Time Lambda 9493500 189870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01049e+03 1.24862e+04 1.95151e+01 4.59650e+01 -9.11349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55373e+04 -1.53869e+04 -1.26497e+05 3.15010e+04 -9.49959e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 -4.41171e+01 2.05969e-04 DD step 9493999 load imb.: force 20.4% Step Time Lambda 9494000 189880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17775e+03 1.22775e+04 3.40782e+01 2.94961e+01 -9.11378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46848e+04 -1.54025e+04 -1.25706e+05 3.11496e+04 -9.45566e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 -1.44810e+01 1.95930e-04 DD step 9494499 load imb.: force 18.9% Step Time Lambda 9494500 189890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99945e+03 1.23021e+04 3.38100e+01 4.22627e+01 -9.12214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43762e+04 -1.51442e+04 -1.25364e+05 3.11157e+04 -9.42484e+04 Temperature Pressure (bar) Constr. rmsd 2.97637e+02 -2.65379e+01 1.91443e-04 DD step 9494999 load imb.: force 18.1% Step Time Lambda 9495000 189900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18835e+03 1.20593e+04 2.87928e+01 5.91679e+01 -9.16116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45410e+04 -1.52899e+04 -1.26107e+05 3.15263e+04 -9.45806e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 -4.55611e+01 1.97143e-04 DD step 9495499 load imb.: force 20.5% Step Time Lambda 9495500 189910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13406e+03 1.21076e+04 2.41300e+01 8.20628e+01 -9.11690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49933e+04 -1.53445e+04 -1.26159e+05 3.14474e+04 -9.47115e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 -6.96241e+01 1.85448e-04 DD step 9495999 load imb.: force 19.3% Step Time Lambda 9496000 189920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00004e+03 1.23193e+04 2.54810e+01 3.58379e+01 -9.11830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48632e+04 -1.52566e+04 -1.25922e+05 3.12108e+04 -9.47113e+04 Temperature Pressure (bar) Constr. rmsd 2.98547e+02 2.24366e+01 1.99302e-04 DD step 9496499 load imb.: force 17.2% Step Time Lambda 9496500 189930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87841e+03 1.21760e+04 2.78118e+01 5.22371e+01 -9.07528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47821e+04 -1.51591e+04 -1.25559e+05 3.13019e+04 -9.42576e+04 Temperature Pressure (bar) Constr. rmsd 2.99418e+02 -2.97196e+01 1.94905e-04 DD step 9496999 load imb.: force 20.6% Step Time Lambda 9497000 189940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16011e+03 1.24320e+04 3.14233e+01 4.71472e+01 -9.10515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50944e+04 -1.53226e+04 -1.25798e+05 3.13415e+04 -9.44563e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 2.38020e+01 1.90387e-04 DD step 9497499 load imb.: force 18.0% Step Time Lambda 9497500 189950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09222e+03 1.22684e+04 2.67256e+01 5.95466e+01 -9.13330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50128e+04 -1.51710e+04 -1.26070e+05 3.18513e+04 -9.42186e+04 Temperature Pressure (bar) Constr. rmsd 3.04673e+02 -1.80304e+01 2.03667e-04 DD step 9497999 load imb.: force 19.5% Step Time Lambda 9498000 189960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86585e+03 1.20526e+04 3.43819e+01 6.20176e+01 -9.07231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49735e+04 -1.51505e+04 -1.25832e+05 3.10823e+04 -9.47499e+04 Temperature Pressure (bar) Constr. rmsd 2.97318e+02 6.09773e+01 1.84239e-04 DD step 9498499 load imb.: force 20.1% Step Time Lambda 9498500 189970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10381e+03 1.23359e+04 2.96408e+01 6.48500e+01 -9.09520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46774e+04 -1.52702e+04 -1.25365e+05 3.15224e+04 -9.38429e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 -1.69072e+01 2.01804e-04 DD step 9498999 load imb.: force 18.1% Step Time Lambda 9499000 189980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10571e+03 1.21747e+04 2.86927e+01 5.75435e+01 -9.15980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52224e+04 -1.53228e+04 -1.26777e+05 3.13052e+04 -9.54714e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 2.22915e+00 1.96398e-04 DD step 9499499 load imb.: force 20.3% Step Time Lambda 9499500 189990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10171e+03 1.22087e+04 2.77138e+01 5.36680e+01 -9.11010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44384e+04 -1.51665e+04 -1.25314e+05 3.17228e+04 -9.35913e+04 Temperature Pressure (bar) Constr. rmsd 3.03444e+02 -5.31427e+01 1.91439e-04 DD step 9499999 load imb.: force 15.9% Step Time Lambda 9500000 190000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13752e+03 1.20545e+04 3.25472e+01 5.92591e+01 -9.13524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46345e+04 -1.52080e+04 -1.25911e+05 3.17180e+04 -9.41930e+04 Temperature Pressure (bar) Constr. rmsd 3.03398e+02 9.35367e+00 1.91039e-04 DD step 9500499 load imb.: force 21.8% Step Time Lambda 9500500 190010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11845e+03 1.23188e+04 1.66914e+01 4.88247e+01 -9.14371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43888e+04 -1.53235e+04 -1.25647e+05 3.13217e+04 -9.43250e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 4.96615e+01 2.11945e-04 DD step 9500999 load imb.: force 18.1% Step Time Lambda 9501000 190020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16884e+03 1.22299e+04 5.29961e+01 5.55122e+01 -9.11105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48367e+04 -1.53939e+04 -1.25834e+05 3.15004e+04 -9.43334e+04 Temperature Pressure (bar) Constr. rmsd 3.01317e+02 -6.56529e+01 2.02971e-04 DD step 9501499 load imb.: force 18.5% Step Time Lambda 9501500 190030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99883e+03 1.22727e+04 3.02722e+01 3.85306e+01 -9.06330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51369e+04 -1.53301e+04 -1.25760e+05 3.09914e+04 -9.47683e+04 Temperature Pressure (bar) Constr. rmsd 2.96448e+02 1.86760e+01 1.96755e-04 DD step 9501999 load imb.: force 18.2% Step Time Lambda 9502000 190040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07071e+03 1.24755e+04 3.89557e+01 4.86056e+01 -9.12376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53225e+04 -1.54103e+04 -1.26337e+05 3.15150e+04 -9.48216e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 2.51838e+01 1.94193e-04 DD step 9502499 load imb.: force 18.0% Step Time Lambda 9502500 190050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36758e+03 1.23376e+04 5.09285e+01 6.18713e+01 -9.10021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47338e+04 -1.55401e+04 -1.25458e+05 3.12381e+04 -9.42199e+04 Temperature Pressure (bar) Constr. rmsd 2.98808e+02 -9.27071e+01 1.97796e-04 DD step 9502999 load imb.: force 18.6% Step Time Lambda 9503000 190060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09528e+03 1.21804e+04 3.16034e+01 3.91775e+01 -9.12382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46156e+04 -1.52925e+04 -1.25800e+05 3.10870e+04 -9.47128e+04 Temperature Pressure (bar) Constr. rmsd 2.97363e+02 -4.41465e+01 2.01012e-04 DD step 9503499 load imb.: force 20.4% Step Time Lambda 9503500 190070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93453e+03 1.21716e+04 2.52624e+01 5.56951e+01 -9.14462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43768e+04 -1.52879e+04 -1.25924e+05 3.18836e+04 -9.40401e+04 Temperature Pressure (bar) Constr. rmsd 3.04983e+02 6.10061e+01 2.06597e-04 DD step 9503999 load imb.: force 17.9% Step Time Lambda 9504000 190080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17160e+03 1.22576e+04 2.45404e+01 4.30748e+01 -9.14566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48820e+04 -1.54116e+04 -1.26253e+05 3.11551e+04 -9.50983e+04 Temperature Pressure (bar) Constr. rmsd 2.98014e+02 1.05672e+01 1.97179e-04 DD step 9504499 load imb.: force 19.4% Step Time Lambda 9504500 190090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05639e+03 1.20626e+04 2.37019e+01 4.42158e+01 -9.10876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44208e+04 -1.52787e+04 -1.25600e+05 3.11214e+04 -9.44788e+04 Temperature Pressure (bar) Constr. rmsd 2.97691e+02 7.59143e+01 1.87915e-04 DD step 9504999 load imb.: force 20.4% Step Time Lambda 9505000 190100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05944e+03 1.23312e+04 2.68598e+01 5.25259e+01 -9.14515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45245e+04 -1.54107e+04 -1.25917e+05 3.11325e+04 -9.47841e+04 Temperature Pressure (bar) Constr. rmsd 2.97798e+02 -3.32016e+01 1.83786e-04 DD step 9505499 load imb.: force 19.0% Step Time Lambda 9505500 190110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02053e+03 1.21554e+04 1.75391e+01 5.93950e+01 -9.10377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46161e+04 -1.52187e+04 -1.25620e+05 3.05889e+04 -9.50307e+04 Temperature Pressure (bar) Constr. rmsd 2.92598e+02 -5.13647e+00 1.85016e-04 DD step 9505999 load imb.: force 22.1% Step Time Lambda 9506000 190120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06265e+03 1.21779e+04 3.65250e+01 6.94145e+01 -9.13167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43992e+04 -1.52655e+04 -1.25635e+05 3.15059e+04 -9.41290e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 4.46440e+01 2.04208e-04 DD step 9506499 load imb.: force 20.1% Step Time Lambda 9506500 190130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05471e+03 1.19927e+04 3.52070e+01 4.65378e+01 -9.08719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49208e+04 -1.52319e+04 -1.25895e+05 3.12846e+04 -9.46109e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 -6.83377e+01 2.02357e-04 DD step 9506999 load imb.: force 18.2% Step Time Lambda 9507000 190140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94975e+03 1.22279e+04 4.06120e+01 5.60850e+01 -9.06453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46412e+04 -1.52714e+04 -1.25284e+05 3.19934e+04 -9.32901e+04 Temperature Pressure (bar) Constr. rmsd 3.06033e+02 5.43805e+01 2.09507e-04 DD step 9507499 load imb.: force 20.8% Step Time Lambda 9507500 190150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97950e+03 1.22384e+04 2.43053e+01 5.35059e+01 -9.11523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45473e+04 -1.52162e+04 -1.25620e+05 3.13032e+04 -9.43169e+04 Temperature Pressure (bar) Constr. rmsd 2.99431e+02 6.66829e+01 1.99181e-04 DD step 9507999 load imb.: force 18.6% Step Time Lambda 9508000 190160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99892e+03 1.23211e+04 4.34482e+01 5.74590e+01 -9.13296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50836e+04 -1.51814e+04 -1.26174e+05 3.19749e+04 -9.41988e+04 Temperature Pressure (bar) Constr. rmsd 3.05856e+02 4.48873e+01 1.96322e-04 DD step 9508499 load imb.: force 24.8% Step Time Lambda 9508500 190170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06877e+03 1.22581e+04 2.62058e+01 6.86738e+01 -9.08847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52052e+04 -1.52826e+04 -1.25951e+05 3.10099e+04 -9.49408e+04 Temperature Pressure (bar) Constr. rmsd 2.96625e+02 -5.70810e+01 1.96601e-04 DD step 9508999 load imb.: force 19.3% Step Time Lambda 9509000 190180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06358e+03 1.21731e+04 3.46928e+01 6.46717e+01 -9.11455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47100e+04 -1.50529e+04 -1.25572e+05 3.11996e+04 -9.43727e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 1.17009e+01 1.88682e-04 DD step 9509499 load imb.: force 19.1% Step Time Lambda 9509500 190190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05033e+03 1.22190e+04 4.92166e+01 5.18915e+01 -9.06983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50367e+04 -1.53139e+04 -1.25678e+05 3.14288e+04 -9.42497e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 5.21313e+01 1.94368e-04 DD step 9509999 load imb.: force 21.6% Step Time Lambda 9510000 190200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09832e+03 1.21299e+04 2.52047e+01 6.58620e+01 -9.12824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51585e+04 -1.52958e+04 -1.26417e+05 3.14439e+04 -9.49735e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 3.39113e+01 1.91550e-04 DD step 9510499 load imb.: force 19.1% Step Time Lambda 9510500 190210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20225e+03 1.22429e+04 3.85708e+01 4.98556e+01 -9.13578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42581e+04 -1.51663e+04 -1.25249e+05 3.13761e+04 -9.38725e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 5.17920e+01 1.89903e-04 DD step 9510999 load imb.: force 23.3% Step Time Lambda 9511000 190220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09661e+03 1.23433e+04 3.40280e+01 7.99602e+01 -9.08045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46856e+04 -1.53550e+04 -1.25291e+05 3.16441e+04 -9.36471e+04 Temperature Pressure (bar) Constr. rmsd 3.02691e+02 2.57231e+01 1.97857e-04 DD step 9511499 load imb.: force 19.7% Step Time Lambda 9511500 190230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00081e+03 1.22709e+04 3.88068e+01 6.39722e+01 -9.12627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45909e+04 -1.52009e+04 -1.25680e+05 3.19659e+04 -9.37141e+04 Temperature Pressure (bar) Constr. rmsd 3.05769e+02 -1.43585e+01 1.95117e-04 DD step 9511999 load imb.: force 17.1% Step Time Lambda 9512000 190240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21262e+03 1.23072e+04 3.15761e+01 6.79636e+01 -9.11054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50284e+04 -1.52264e+04 -1.25741e+05 3.07455e+04 -9.49954e+04 Temperature Pressure (bar) Constr. rmsd 2.94095e+02 8.64351e+01 1.98359e-04 DD step 9512499 load imb.: force 19.9% Step Time Lambda 9512500 190250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11871e+03 1.23153e+04 4.47728e+01 5.44672e+01 -9.08091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53885e+04 -1.54282e+04 -1.26093e+05 3.19723e+04 -9.41202e+04 Temperature Pressure (bar) Constr. rmsd 3.05831e+02 6.75879e+01 2.00764e-04 DD step 9512999 load imb.: force 17.4% Step Time Lambda 9513000 190260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05205e+03 1.21410e+04 3.72247e+01 4.46582e+01 -9.00862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.53405e+04 -1.25055e+05 3.15217e+04 -9.35337e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 -4.03125e+01 2.00687e-04 DD step 9513499 load imb.: force 19.9% Step Time Lambda 9513500 190270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12639e+03 1.23463e+04 3.09924e+01 5.71424e+01 -9.10842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47512e+04 -1.52290e+04 -1.25504e+05 3.11321e+04 -9.43715e+04 Temperature Pressure (bar) Constr. rmsd 2.97794e+02 1.77590e+01 2.02298e-04 DD step 9513999 load imb.: force 20.8% Step Time Lambda 9514000 190280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03298e+03 1.22725e+04 3.61369e+01 5.69313e+01 -9.12299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50231e+04 -1.52738e+04 -1.26128e+05 3.23561e+04 -9.37722e+04 Temperature Pressure (bar) Constr. rmsd 3.09501e+02 1.38987e+02 2.00009e-04 DD step 9514499 load imb.: force 23.9% Step Time Lambda 9514500 190290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10249e+03 1.22141e+04 3.00870e+01 6.71419e+01 -9.15941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53905e+04 -1.51782e+04 -1.26749e+05 3.12942e+04 -9.54547e+04 Temperature Pressure (bar) Constr. rmsd 2.99344e+02 3.19180e+01 1.87046e-04 DD step 9514999 load imb.: force 21.5% Step Time Lambda 9515000 190300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18896e+03 1.23955e+04 4.72706e+01 6.78614e+01 -9.12792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50791e+04 -1.54252e+04 -1.26084e+05 3.10870e+04 -9.49968e+04 Temperature Pressure (bar) Constr. rmsd 2.97363e+02 -6.83240e+00 2.02162e-04 DD step 9515499 load imb.: force 18.8% Step Time Lambda 9515500 190310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14118e+03 1.22101e+04 3.21582e+01 5.61571e+01 -9.10532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51762e+04 -1.52225e+04 -1.26012e+05 3.09585e+04 -9.50539e+04 Temperature Pressure (bar) Constr. rmsd 2.96133e+02 1.21465e+02 1.88723e-04 DD step 9515999 load imb.: force 22.1% Step Time Lambda 9516000 190320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00356e+03 1.21191e+04 3.51139e+01 6.76049e+01 -9.08434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47221e+04 -1.51241e+04 -1.25464e+05 3.14589e+04 -9.40053e+04 Temperature Pressure (bar) Constr. rmsd 3.00920e+02 -1.26978e+01 1.93155e-04 DD step 9516499 load imb.: force 26.4% Step Time Lambda 9516500 190330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97608e+03 1.21415e+04 3.57917e+01 7.76835e+01 -9.13693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45702e+04 -1.52697e+04 -1.25978e+05 3.11390e+04 -9.48391e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 -5.63590e+01 1.92393e-04 DD step 9516999 load imb.: force 23.0% Step Time Lambda 9517000 190340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06380e+03 1.21760e+04 2.24865e+01 6.46358e+01 -9.05013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52611e+04 -1.52561e+04 -1.25691e+05 3.13518e+04 -9.43397e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 2.45477e+01 1.91626e-04 DD step 9517499 load imb.: force 22.9% Step Time Lambda 9517500 190350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15698e+03 1.20080e+04 2.58457e+01 6.36228e+01 -9.16540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49522e+04 -1.51903e+04 -1.26542e+05 3.10300e+04 -9.55121e+04 Temperature Pressure (bar) Constr. rmsd 2.96817e+02 8.89581e+01 2.03426e-04 DD step 9517999 load imb.: force 19.3% Step Time Lambda 9518000 190360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11258e+03 1.21866e+04 1.39324e+01 5.79214e+01 -9.08123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44734e+04 -1.52827e+04 -1.25197e+05 3.11729e+04 -9.40244e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 7.89676e+01 1.95911e-04 DD step 9518499 load imb.: force 22.5% Step Time Lambda 9518500 190370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02611e+03 1.23139e+04 2.19762e+01 5.06448e+01 -9.13138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48567e+04 -1.52635e+04 -1.26021e+05 3.10073e+04 -9.50140e+04 Temperature Pressure (bar) Constr. rmsd 2.96600e+02 -9.79780e+01 1.79648e-04 DD step 9518999 load imb.: force 17.7% Step Time Lambda 9519000 190380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17105e+03 1.23114e+04 2.70419e+01 4.26702e+01 -9.07728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48479e+04 -1.52097e+04 -1.25278e+05 3.13114e+04 -9.39669e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 -6.74708e+01 2.14706e-04 DD step 9519499 load imb.: force 17.0% Step Time Lambda 9519500 190390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98834e+03 1.22800e+04 4.48927e+01 7.81739e+01 -9.13917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44463e+04 -1.53439e+04 -1.25791e+05 3.12307e+04 -9.45599e+04 Temperature Pressure (bar) Constr. rmsd 2.98737e+02 2.60303e+01 1.87882e-04 DD step 9519999 load imb.: force 18.4% Step Time Lambda 9520000 190400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90644e+03 1.23988e+04 3.98799e+01 5.33566e+01 -9.06692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55512e+04 -1.52764e+04 -1.26098e+05 3.12137e+04 -9.48847e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 -1.16061e+02 2.01435e-04 DD step 9520499 load imb.: force 20.3% Step Time Lambda 9520500 190410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07435e+03 1.21503e+04 2.34551e+01 6.35415e+01 -9.13549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51353e+04 -1.52573e+04 -1.26436e+05 3.14339e+04 -9.50020e+04 Temperature Pressure (bar) Constr. rmsd 3.00680e+02 6.12655e+01 1.89281e-04 DD step 9520999 load imb.: force 24.7% Step Time Lambda 9521000 190420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01246e+03 1.21350e+04 2.87132e+01 6.12079e+01 -9.12206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54981e+04 -1.52343e+04 -1.26716e+05 3.16681e+04 -9.50477e+04 Temperature Pressure (bar) Constr. rmsd 3.02920e+02 1.16717e+02 1.98698e-04 DD step 9521499 load imb.: force 17.3% Step Time Lambda 9521500 190430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98367e+03 1.21999e+04 4.55424e+01 6.46929e+01 -9.18480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48107e+04 -1.51730e+04 -1.26538e+05 3.13521e+04 -9.51859e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 -4.75714e+01 1.90956e-04 DD step 9521999 load imb.: force 21.4% Step Time Lambda 9522000 190440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11245e+03 1.21841e+04 3.19019e+01 6.13932e+01 -9.15087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45708e+04 -1.51484e+04 -1.25838e+05 3.14585e+04 -9.43795e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 -1.45638e+01 1.96941e-04 DD step 9522499 load imb.: force 16.8% Step Time Lambda 9522500 190450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03491e+03 1.22264e+04 1.97078e+01 5.49280e+01 -9.09685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48622e+04 -1.53086e+04 -1.25803e+05 3.14827e+04 -9.43206e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 3.08310e+01 1.97320e-04 DD step 9522999 load imb.: force 17.8% Step Time Lambda 9523000 190460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05871e+03 1.21137e+04 2.94025e+01 6.41092e+01 -9.09824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44585e+04 -1.51855e+04 -1.25360e+05 3.13267e+04 -9.40337e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 -6.77629e+01 2.00495e-04 DD step 9523499 load imb.: force 18.5% Step Time Lambda 9523500 190470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10107e+03 1.24925e+04 3.58435e+01 5.65444e+01 -9.14771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51889e+04 -1.53653e+04 -1.26345e+05 3.13620e+04 -9.49834e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 -1.84911e+01 2.12023e-04 DD step 9523999 load imb.: force 24.7% Step Time Lambda 9524000 190480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04220e+03 1.21591e+04 2.67794e+01 4.87624e+01 -9.10611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48229e+04 -1.52547e+04 -1.25862e+05 3.15847e+04 -9.42771e+04 Temperature Pressure (bar) Constr. rmsd 3.02124e+02 -9.11896e+01 1.96141e-04 DD step 9524499 load imb.: force 20.8% Step Time Lambda 9524500 190490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04014e+03 1.23190e+04 2.39332e+01 7.32683e+01 -9.10349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57062e+04 -1.53746e+04 -1.26659e+05 3.11424e+04 -9.55170e+04 Temperature Pressure (bar) Constr. rmsd 2.97892e+02 1.07541e+01 2.00978e-04 DD step 9524999 load imb.: force 18.2% Step Time Lambda 9525000 190500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97605e+03 1.22143e+04 2.13690e+01 8.91831e+01 -9.11785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46931e+04 -1.53561e+04 -1.25927e+05 3.13846e+04 -9.45422e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 -1.14849e+02 2.02731e-04 DD step 9525499 load imb.: force 17.7% Step Time Lambda 9525500 190510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18185e+03 1.22741e+04 3.56828e+01 5.55815e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54384e+04 -1.53605e+04 -1.26588e+05 3.11716e+04 -9.54162e+04 Temperature Pressure (bar) Constr. rmsd 2.98171e+02 -2.00846e+01 2.01611e-04 DD step 9525999 load imb.: force 18.4% Step Time Lambda 9526000 190520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01773e+03 1.22413e+04 2.62581e+01 5.07856e+01 -9.15100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48468e+04 -1.51412e+04 -1.26162e+05 3.10257e+04 -9.51362e+04 Temperature Pressure (bar) Constr. rmsd 2.96776e+02 1.43115e+02 1.96958e-04 DD step 9526499 load imb.: force 18.1% Step Time Lambda 9526500 190530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03125e+03 1.21132e+04 2.60768e+01 7.02832e+01 -9.10700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45317e+04 -1.51868e+04 -1.25548e+05 3.08069e+04 -9.47408e+04 Temperature Pressure (bar) Constr. rmsd 2.94683e+02 2.16697e+01 1.91887e-04 DD step 9526999 load imb.: force 22.0% Step Time Lambda 9527000 190540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91483e+03 1.21106e+04 2.54957e+01 6.56398e+01 -9.11204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48794e+04 -1.51776e+04 -1.26061e+05 3.11640e+04 -9.48969e+04 Temperature Pressure (bar) Constr. rmsd 2.98099e+02 -8.06680e+01 1.83489e-04 DD step 9527499 load imb.: force 22.6% Step Time Lambda 9527500 190550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12358e+03 1.21268e+04 3.19268e+01 5.48169e+01 -9.15633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47107e+04 -1.52005e+04 -1.26137e+05 3.15643e+04 -9.45731e+04 Temperature Pressure (bar) Constr. rmsd 3.01928e+02 8.09361e+00 1.88547e-04 DD step 9527999 load imb.: force 17.3% Step Time Lambda 9528000 190560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15057e+03 1.23810e+04 3.42133e+01 6.30564e+01 -9.09197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45732e+04 -1.53043e+04 -1.25168e+05 3.13610e+04 -9.38074e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 3.27584e+01 1.90885e-04 DD step 9528499 load imb.: force 19.4% Step Time Lambda 9528500 190570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94267e+03 1.19896e+04 2.96372e+01 7.04815e+01 -9.14178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41072e+04 -1.52375e+04 -1.25730e+05 3.13243e+04 -9.44056e+04 Temperature Pressure (bar) Constr. rmsd 2.99633e+02 -1.50229e+02 2.07528e-04 DD step 9528999 load imb.: force 21.3% Step Time Lambda 9529000 190580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19415e+03 1.22263e+04 2.78678e+01 4.91804e+01 -9.15699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51129e+04 -1.52473e+04 -1.26433e+05 3.14092e+04 -9.50233e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 -4.52719e+01 1.82346e-04 DD step 9529499 load imb.: force 18.1% Step Time Lambda 9529500 190590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99531e+03 1.19797e+04 2.81183e+01 6.67588e+01 -9.14856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41920e+04 -1.50903e+04 -1.25698e+05 3.15021e+04 -9.41958e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 -2.78695e+01 1.91072e-04 DD step 9529999 load imb.: force 18.2% Step Time Lambda 9530000 190600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94745e+03 1.23504e+04 2.62341e+01 4.79282e+01 -9.10535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49889e+04 -1.52271e+04 -1.25898e+05 3.11320e+04 -9.47656e+04 Temperature Pressure (bar) Constr. rmsd 2.97792e+02 5.92323e+01 1.93460e-04 DD step 9530499 load imb.: force 22.0% Step Time Lambda 9530500 190610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23893e+03 1.20390e+04 1.29599e+01 5.75785e+01 -9.17504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49444e+04 -1.51998e+04 -1.26546e+05 3.14563e+04 -9.50898e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 4.02321e+01 1.93965e-04 DD step 9530999 load imb.: force 18.3% Step Time Lambda 9531000 190620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15333e+03 1.21730e+04 1.71110e+01 6.03206e+01 -9.16983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49165e+04 -1.53019e+04 -1.26513e+05 3.14793e+04 -9.50337e+04 Temperature Pressure (bar) Constr. rmsd 3.01115e+02 6.75310e+00 2.01493e-04 DD step 9531499 load imb.: force 18.4% Step Time Lambda 9531500 190630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03573e+03 1.23151e+04 2.81839e+01 5.64210e+01 -9.21178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49820e+04 -1.52866e+04 -1.26951e+05 3.13755e+04 -9.55754e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 4.30379e+01 1.88505e-04 DD step 9531999 load imb.: force 16.8% Step Time Lambda 9532000 190640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90287e+03 1.22036e+04 3.57386e+01 6.10665e+01 -9.10347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48785e+04 -1.51302e+04 -1.25840e+05 3.14616e+04 -9.43786e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 -1.06416e+01 1.98968e-04 DD step 9532499 load imb.: force 21.3% Step Time Lambda 9532500 190650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06150e+03 1.20412e+04 1.80316e+01 5.58397e+01 -9.07102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47782e+04 -1.52615e+04 -1.25573e+05 3.11028e+04 -9.44705e+04 Temperature Pressure (bar) Constr. rmsd 2.97514e+02 3.44969e+00 1.85947e-04 DD step 9532999 load imb.: force 18.2% Step Time Lambda 9533000 190660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08282e+03 1.22026e+04 4.20507e+01 5.00826e+01 -9.18172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42467e+04 -1.52438e+04 -1.25930e+05 3.11337e+04 -9.47964e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 -5.64247e+01 1.98641e-04 DD step 9533499 load imb.: force 21.2% Step Time Lambda 9533500 190670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98413e+03 1.22852e+04 4.40317e+01 6.29742e+01 -9.04902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48493e+04 -1.51987e+04 -1.25162e+05 3.16964e+04 -9.34655e+04 Temperature Pressure (bar) Constr. rmsd 3.03191e+02 1.68711e+01 2.04444e-04 DD step 9533999 load imb.: force 20.4% Step Time Lambda 9534000 190680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07278e+03 1.22459e+04 2.39343e+01 6.54890e+01 -9.11336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48392e+04 -1.53408e+04 -1.25906e+05 3.10462e+04 -9.48593e+04 Temperature Pressure (bar) Constr. rmsd 2.96972e+02 4.96682e+01 1.98884e-04 DD step 9534499 load imb.: force 18.8% Step Time Lambda 9534500 190690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12567e+03 1.22938e+04 3.43416e+01 6.78058e+01 -9.14870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46576e+04 -1.52732e+04 -1.25896e+05 3.13051e+04 -9.45911e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 7.56578e+00 1.87795e-04 DD step 9534999 load imb.: force 19.1% Step Time Lambda 9535000 190700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26392e+03 1.23137e+04 2.93933e+01 4.60368e+01 -9.13271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51238e+04 -1.54066e+04 -1.26204e+05 3.15061e+04 -9.46984e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 -2.16346e+01 1.98894e-04 DD step 9535499 load imb.: force 23.9% Step Time Lambda 9535500 190710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83484e+03 1.21680e+04 3.20786e+01 5.23382e+01 -9.11010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44350e+04 -1.52220e+04 -1.25671e+05 3.14832e+04 -9.41875e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 -6.46956e+01 2.06223e-04 DD step 9535999 load imb.: force 21.8% Step Time Lambda 9536000 190720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89131e+03 1.24550e+04 2.58789e+01 9.60304e+01 -9.12255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51565e+04 -1.52773e+04 -1.26191e+05 3.14638e+04 -9.47273e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 -4.65250e+00 1.98440e-04 DD step 9536499 load imb.: force 19.1% Step Time Lambda 9536500 190730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97921e+03 1.23520e+04 4.45289e+01 5.31344e+01 -9.08891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51479e+04 -1.54197e+04 -1.26028e+05 3.14006e+04 -9.46272e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 2.16351e+01 2.00109e-04 DD step 9536999 load imb.: force 21.0% Step Time Lambda 9537000 190740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26566e+03 1.20854e+04 2.08289e+01 7.78127e+01 -9.15072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42324e+04 -1.51748e+04 -1.25465e+05 3.16863e+04 -9.37783e+04 Temperature Pressure (bar) Constr. rmsd 3.03095e+02 6.60783e+01 2.02454e-04 DD step 9537499 load imb.: force 21.1% Step Time Lambda 9537500 190750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89001e+03 1.23501e+04 2.06492e+01 5.34395e+01 -9.07587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52218e+04 -1.53080e+04 -1.25974e+05 3.14913e+04 -9.44830e+04 Temperature Pressure (bar) Constr. rmsd 3.01230e+02 1.38356e+01 2.01611e-04 DD step 9537999 load imb.: force 19.1% Step Time Lambda 9538000 190760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07393e+03 1.21040e+04 3.69632e+01 6.82665e+01 -9.14307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42030e+04 -1.52279e+04 -1.25578e+05 3.08851e+04 -9.46933e+04 Temperature Pressure (bar) Constr. rmsd 2.95431e+02 -4.26727e+01 1.87150e-04 DD step 9538499 load imb.: force 23.2% Step Time Lambda 9538500 190770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02329e+03 1.23279e+04 3.77493e+01 6.76522e+01 -9.16357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54732e+04 -1.53216e+04 -1.26974e+05 3.12777e+04 -9.56961e+04 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 2.76212e+01 1.99381e-04 DD step 9538999 load imb.: force 20.4% Step Time Lambda 9539000 190780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06767e+03 1.23158e+04 3.28130e+01 6.17389e+01 -9.05051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55033e+04 -1.53584e+04 -1.25889e+05 3.11697e+04 -9.47190e+04 Temperature Pressure (bar) Constr. rmsd 2.98154e+02 6.52785e+01 1.87941e-04 DD step 9539499 load imb.: force 23.0% Step Time Lambda 9539500 190790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90340e+03 1.21734e+04 1.78287e+01 5.93892e+01 -9.21757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47520e+04 -1.52699e+04 -1.27044e+05 3.11388e+04 -9.59047e+04 Temperature Pressure (bar) Constr. rmsd 2.97858e+02 -4.29606e+01 1.91804e-04 DD step 9539999 load imb.: force 24.6% Step Time Lambda 9540000 190800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21898e+03 1.22044e+04 3.15355e+01 5.03414e+01 -9.11327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51019e+04 -1.53410e+04 -1.26070e+05 3.15317e+04 -9.45387e+04 Temperature Pressure (bar) Constr. rmsd 3.01616e+02 -6.08067e+01 2.10811e-04 DD step 9540499 load imb.: force 19.8% Step Time Lambda 9540500 190810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00293e+03 1.22234e+04 3.59254e+01 5.16326e+01 -9.15745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47911e+04 -1.52199e+04 -1.26272e+05 3.14544e+04 -9.48172e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 3.60924e+01 1.93706e-04 DD step 9540999 load imb.: force 17.5% Step Time Lambda 9541000 190820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96304e+03 1.21070e+04 3.28285e+01 5.46842e+01 -9.12242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46587e+04 -1.52531e+04 -1.25978e+05 3.09060e+04 -9.50724e+04 Temperature Pressure (bar) Constr. rmsd 2.95631e+02 2.11564e+01 1.93299e-04 DD step 9541499 load imb.: force 17.9% Step Time Lambda 9541500 190830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10305e+03 1.22784e+04 2.29704e+01 4.59829e+01 -9.07028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50987e+04 -1.52881e+04 -1.25639e+05 3.09084e+04 -9.47308e+04 Temperature Pressure (bar) Constr. rmsd 2.95654e+02 -3.17162e+01 1.85423e-04 DD step 9541999 load imb.: force 22.7% Step Time Lambda 9542000 190840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96536e+03 1.21370e+04 1.61006e+01 5.41716e+01 -9.10348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40845e+04 -1.51735e+04 -1.25120e+05 3.16113e+04 -9.35087e+04 Temperature Pressure (bar) Constr. rmsd 3.02377e+02 -3.75522e+01 1.94550e-04 DD step 9542499 load imb.: force 21.3% Step Time Lambda 9542500 190850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03640e+03 1.25369e+04 2.56886e+01 5.38099e+01 -9.10688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58696e+04 -1.55255e+04 -1.26811e+05 3.13552e+04 -9.54558e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 4.28213e+01 2.05588e-04 DD step 9542999 load imb.: force 18.3% Step Time Lambda 9543000 190860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83844e+03 1.21532e+04 2.12472e+01 5.00248e+01 -9.12059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47394e+04 -1.51612e+04 -1.26044e+05 3.16164e+04 -9.44272e+04 Temperature Pressure (bar) Constr. rmsd 3.02426e+02 -3.82666e+01 1.99420e-04 DD step 9543499 load imb.: force 21.1% Step Time Lambda 9543500 190870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96266e+03 1.22190e+04 3.15239e+01 7.05990e+01 -9.09091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49340e+04 -1.53261e+04 -1.25885e+05 3.18651e+04 -9.40204e+04 Temperature Pressure (bar) Constr. rmsd 3.04805e+02 3.83412e+01 2.00233e-04 DD step 9543999 load imb.: force 19.8% Step Time Lambda 9544000 190880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05456e+03 1.22149e+04 3.74893e+01 7.34872e+01 -9.10521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51480e+04 -1.53823e+04 -1.26202e+05 3.22235e+04 -9.39786e+04 Temperature Pressure (bar) Constr. rmsd 3.08233e+02 5.25034e+01 1.91802e-04 DD step 9544499 load imb.: force 18.0% Step Time Lambda 9544500 190890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96817e+03 1.23037e+04 3.17537e+01 5.07536e+01 -9.15329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49866e+04 -1.53308e+04 -1.26496e+05 3.07957e+04 -9.57001e+04 Temperature Pressure (bar) Constr. rmsd 2.94576e+02 4.92112e+01 1.91782e-04 DD step 9544999 load imb.: force 21.0% Step Time Lambda 9545000 190900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94219e+03 1.23473e+04 4.01735e+01 5.96881e+01 -9.10841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49848e+04 -1.53571e+04 -1.26037e+05 3.15682e+04 -9.44684e+04 Temperature Pressure (bar) Constr. rmsd 3.01966e+02 -3.90548e+01 2.07558e-04 DD step 9545499 load imb.: force 18.2% Step Time Lambda 9545500 190910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08864e+03 1.22512e+04 3.31079e+01 7.48816e+01 -9.09646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50412e+04 -1.53757e+04 -1.25934e+05 3.09796e+04 -9.49540e+04 Temperature Pressure (bar) Constr. rmsd 2.96335e+02 2.66874e+01 1.95324e-04 DD step 9545999 load imb.: force 19.5% Step Time Lambda 9546000 190920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10459e+03 1.21701e+04 5.26903e+01 3.91119e+01 -9.14068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48193e+04 -1.53870e+04 -1.26247e+05 3.15344e+04 -9.47123e+04 Temperature Pressure (bar) Constr. rmsd 3.01642e+02 5.06707e+01 1.96364e-04 DD step 9546499 load imb.: force 21.7% Step Time Lambda 9546500 190930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09172e+03 1.21875e+04 5.04727e+01 5.14056e+01 -9.08617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46092e+04 -1.52619e+04 -1.25352e+05 3.11110e+04 -9.42408e+04 Temperature Pressure (bar) Constr. rmsd 2.97592e+02 3.93533e+01 1.95036e-04 DD step 9546999 load imb.: force 20.7% Step Time Lambda 9547000 190940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23366e+03 1.22039e+04 3.83972e+01 6.01805e+01 -9.12847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46810e+04 -1.53835e+04 -1.25813e+05 3.12041e+04 -9.46091e+04 Temperature Pressure (bar) Constr. rmsd 2.98482e+02 -7.11787e+01 2.05378e-04 DD step 9547499 load imb.: force 17.9% Step Time Lambda 9547500 190950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97370e+03 1.22063e+04 3.56857e+01 5.33116e+01 -9.11151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48269e+04 -1.50856e+04 -1.25759e+05 3.18815e+04 -9.38771e+04 Temperature Pressure (bar) Constr. rmsd 3.04962e+02 3.22562e+01 1.99937e-04 DD step 9547999 load imb.: force 19.2% Step Time Lambda 9548000 190960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10949e+03 1.20518e+04 3.56002e+01 4.24178e+01 -9.12043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40229e+04 -1.50978e+04 -1.25086e+05 3.12016e+04 -9.38841e+04 Temperature Pressure (bar) Constr. rmsd 2.98459e+02 5.85768e+01 2.03532e-04 DD step 9548499 load imb.: force 19.5% Step Time Lambda 9548500 190970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06935e+03 1.21073e+04 2.94370e+01 8.80826e+01 -9.16765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44388e+04 -1.52457e+04 -1.26067e+05 3.12864e+04 -9.47803e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 7.75706e+01 1.83753e-04 DD step 9548999 load imb.: force 22.0% Step Time Lambda 9549000 190980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07887e+03 1.21392e+04 2.19141e+01 7.05798e+01 -9.13955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42978e+04 -1.51459e+04 -1.25529e+05 3.14753e+04 -9.40533e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 -1.96193e+00 1.96980e-04 DD step 9549499 load imb.: force 18.3% Step Time Lambda 9549500 190990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95144e+03 1.22348e+04 2.95748e+01 8.29060e+01 -9.18066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47477e+04 -1.52994e+04 -1.26555e+05 3.15250e+04 -9.50301e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 -9.57208e+00 2.01083e-04 DD step 9549999 load imb.: force 19.4% Step Time Lambda 9550000 191000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05525e+03 1.19858e+04 1.93853e+01 6.00507e+01 -9.18132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46608e+04 -1.52364e+04 -1.26590e+05 3.13732e+04 -9.52168e+04 Temperature Pressure (bar) Constr. rmsd 3.00100e+02 -1.49418e+01 1.94283e-04 DD step 9550499 load imb.: force 21.5% Step Time Lambda 9550500 191010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95003e+03 1.21243e+04 2.70466e+01 5.43661e+01 -9.06606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50165e+04 -1.51493e+04 -1.25671e+05 3.14785e+04 -9.41922e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 -3.99263e+00 1.89261e-04 DD step 9550999 load imb.: force 21.1% Step Time Lambda 9551000 191020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94846e+03 1.26995e+04 1.48361e+01 6.15288e+01 -9.11021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52295e+04 -1.54655e+04 -1.26073e+05 3.12202e+04 -9.48526e+04 Temperature Pressure (bar) Constr. rmsd 2.98637e+02 -8.15289e+01 1.97883e-04 DD step 9551499 load imb.: force 18.9% Step Time Lambda 9551500 191030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97366e+03 1.22009e+04 2.40962e+01 5.98188e+01 -9.10481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48061e+04 -1.52180e+04 -1.25814e+05 3.16011e+04 -9.42126e+04 Temperature Pressure (bar) Constr. rmsd 3.02280e+02 -3.38382e+01 2.04553e-04 DD step 9551999 load imb.: force 20.3% Step Time Lambda 9552000 191040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98409e+03 1.20239e+04 2.61272e+01 6.35656e+01 -9.11747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44004e+04 -1.51466e+04 -1.25624e+05 3.14520e+04 -9.41721e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 -1.20037e+01 1.94385e-04 DD step 9552499 load imb.: force 22.8% Step Time Lambda 9552500 191050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18752e+03 1.22386e+04 2.17386e+01 5.29281e+01 -9.15269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51593e+04 -1.52903e+04 -1.26476e+05 3.10387e+04 -9.54369e+04 Temperature Pressure (bar) Constr. rmsd 2.96901e+02 -9.98494e+01 1.99033e-04 DD step 9552999 load imb.: force 25.7% Step Time Lambda 9553000 191060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19750e+03 1.20160e+04 1.65161e+01 7.92014e+01 -9.14645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41916e+04 -1.52171e+04 -1.25564e+05 3.16389e+04 -9.39250e+04 Temperature Pressure (bar) Constr. rmsd 3.02642e+02 1.40669e+01 1.96301e-04 DD step 9553499 load imb.: force 22.0% Step Time Lambda 9553500 191070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03731e+03 1.23009e+04 3.55962e+01 5.89372e+01 -9.13640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48149e+04 -1.53863e+04 -1.26133e+05 3.18558e+04 -9.42767e+04 Temperature Pressure (bar) Constr. rmsd 3.04717e+02 3.99193e+01 1.99776e-04 DD step 9553999 load imb.: force 18.7% Step Time Lambda 9554000 191080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84381e+03 1.20566e+04 2.22299e+01 4.45020e+01 -9.10433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43841e+04 -1.51214e+04 -1.25582e+05 3.15493e+04 -9.40324e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 4.29167e+01 1.94185e-04 DD step 9554499 load imb.: force 18.8% Step Time Lambda 9554500 191090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00801e+03 1.22373e+04 1.81242e+01 4.12952e+01 -9.05320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49646e+04 -1.53111e+04 -1.25503e+05 3.08754e+04 -9.46277e+04 Temperature Pressure (bar) Constr. rmsd 2.95338e+02 -8.78517e+01 1.92553e-04 DD step 9554999 load imb.: force 18.7% Step Time Lambda 9555000 191100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25670e+03 1.25621e+04 3.74846e+01 5.44302e+01 -9.12360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56076e+04 -1.55009e+04 -1.26434e+05 3.18502e+04 -9.45838e+04 Temperature Pressure (bar) Constr. rmsd 3.04662e+02 1.64690e+01 2.04657e-04 DD step 9555499 load imb.: force 20.8% Step Time Lambda 9555500 191110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85322e+03 1.24554e+04 3.82940e+01 9.06936e+01 -9.12777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49561e+04 -1.53274e+04 -1.26124e+05 3.14412e+04 -9.46823e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 7.41042e+01 2.02053e-04 DD step 9555999 load imb.: force 18.7% Step Time Lambda 9556000 191120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16915e+03 1.22754e+04 3.45518e+01 7.02011e+01 -9.08559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55856e+04 -1.53038e+04 -1.26196e+05 3.13228e+04 -9.48732e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 5.14784e+01 2.01735e-04 DD step 9556499 load imb.: force 19.7% Step Time Lambda 9556500 191130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19956e+03 1.22274e+04 2.84901e+01 5.13307e+01 -9.12246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45049e+04 -1.53341e+04 -1.25557e+05 3.09011e+04 -9.46557e+04 Temperature Pressure (bar) Constr. rmsd 2.95584e+02 6.19070e+01 2.03021e-04 DD step 9556999 load imb.: force 19.8% Step Time Lambda 9557000 191140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11624e+03 1.22540e+04 3.84008e+01 7.24495e+01 -9.09296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47603e+04 -1.53473e+04 -1.25556e+05 3.12912e+04 -9.42649e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 1.25305e+01 1.97467e-04 DD step 9557499 load imb.: force 20.7% Step Time Lambda 9557500 191150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97723e+03 1.21835e+04 4.06045e+01 4.69068e+01 -9.10659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47844e+04 -1.52379e+04 -1.25840e+05 3.14489e+04 -9.43911e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 6.24091e+01 2.04777e-04 DD step 9557999 load imb.: force 17.6% Step Time Lambda 9558000 191160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08128e+03 1.23308e+04 3.29101e+01 7.34592e+01 -9.05006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48926e+04 -1.52663e+04 -1.25141e+05 3.17314e+04 -9.34097e+04 Temperature Pressure (bar) Constr. rmsd 3.03526e+02 -4.36819e+01 1.95645e-04 DD step 9558499 load imb.: force 20.0% Step Time Lambda 9558500 191170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07047e+03 1.20175e+04 3.78159e+01 4.67435e+01 -9.07585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51532e+04 -1.51872e+04 -1.25926e+05 3.18759e+04 -9.40506e+04 Temperature Pressure (bar) Constr. rmsd 3.04908e+02 2.51184e+01 2.06624e-04 DD step 9558999 load imb.: force 19.9% Step Time Lambda 9559000 191180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95919e+03 1.22986e+04 4.00974e+01 6.94014e+01 -9.10236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49173e+04 -1.52080e+04 -1.25782e+05 3.13465e+04 -9.44351e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 -6.37451e+01 1.93220e-04 DD step 9559499 load imb.: force 18.9% Step Time Lambda 9559500 191190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97812e+03 1.21835e+04 3.03733e+01 7.23093e+01 -9.11571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43137e+04 -1.53381e+04 -1.25545e+05 3.12543e+04 -9.42902e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 -4.94685e+01 1.99357e-04 DD step 9559999 load imb.: force 23.6% Step Time Lambda 9560000 191200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04100e+03 1.21609e+04 3.45495e+01 6.93705e+01 -9.14137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.51963e+04 -1.26159e+05 3.13320e+04 -9.48266e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 2.66078e+01 2.03839e-04 DD step 9560499 load imb.: force 24.0% Step Time Lambda 9560500 191210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12245e+03 1.24195e+04 1.98399e+01 6.17587e+01 -9.08990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48841e+04 -1.52661e+04 -1.25426e+05 3.09250e+04 -9.45007e+04 Temperature Pressure (bar) Constr. rmsd 2.95813e+02 -1.60210e+02 1.90914e-04 DD step 9560999 load imb.: force 20.5% Step Time Lambda 9561000 191220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00075e+03 1.23593e+04 4.16298e+01 5.25284e+01 -9.06840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49660e+04 -1.51611e+04 -1.25357e+05 3.14074e+04 -9.39496e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 -3.08788e+01 1.94149e-04 DD step 9561499 load imb.: force 18.8% Step Time Lambda 9561500 191230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99491e+03 1.20485e+04 4.42609e+01 7.91835e+01 -9.13580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44062e+04 -1.52720e+04 -1.25869e+05 3.09500e+04 -9.49194e+04 Temperature Pressure (bar) Constr. rmsd 2.96051e+02 -1.00720e+02 1.89368e-04 DD step 9561999 load imb.: force 20.6% Step Time Lambda 9562000 191240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84361e+03 1.20395e+04 2.42664e+01 5.01525e+01 -9.06910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44203e+04 -1.51109e+04 -1.25265e+05 3.13534e+04 -9.39112e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 -9.29683e+00 1.88049e-04 DD step 9562499 load imb.: force 21.8% Step Time Lambda 9562500 191250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07338e+03 1.23377e+04 3.39116e+01 4.35294e+01 -9.10972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53878e+04 -1.53666e+04 -1.26363e+05 3.18428e+04 -9.45203e+04 Temperature Pressure (bar) Constr. rmsd 3.04592e+02 4.04849e+01 2.06780e-04 DD step 9562999 load imb.: force 22.5% Step Time Lambda 9563000 191260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99518e+03 1.22261e+04 2.97764e+01 7.98237e+01 -9.03924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49441e+04 -1.50970e+04 -1.25103e+05 3.15540e+04 -9.35487e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 -2.13137e+01 1.92979e-04 DD step 9563499 load imb.: force 18.1% Step Time Lambda 9563500 191270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01769e+03 1.21198e+04 1.94295e+01 5.36453e+01 -9.04120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45395e+04 -1.51156e+04 -1.24857e+05 3.14564e+04 -9.34001e+04 Temperature Pressure (bar) Constr. rmsd 3.00896e+02 4.80507e+01 1.85408e-04 DD step 9563999 load imb.: force 17.0% Step Time Lambda 9564000 191280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11553e+03 1.22247e+04 1.52807e+01 7.44017e+01 -9.11556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50773e+04 -1.53371e+04 -1.26140e+05 3.11661e+04 -9.49740e+04 Temperature Pressure (bar) Constr. rmsd 2.98119e+02 4.56278e+00 1.94259e-04 DD step 9564499 load imb.: force 17.6% Step Time Lambda 9564500 191290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08211e+03 1.22408e+04 2.56872e+01 7.05577e+01 -9.07608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53828e+04 -1.53841e+04 -1.26108e+05 3.13083e+04 -9.48001e+04 Temperature Pressure (bar) Constr. rmsd 2.99480e+02 1.74870e+01 2.01567e-04 DD step 9564999 load imb.: force 19.4% Step Time Lambda 9565000 191300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04894e+03 1.24329e+04 3.36596e+01 6.30221e+01 -9.12631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49954e+04 -1.54225e+04 -1.26103e+05 3.15233e+04 -9.45793e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 -5.24912e+01 1.89319e-04 DD step 9565499 load imb.: force 19.2% Step Time Lambda 9565500 191310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30359e+03 1.20093e+04 2.58818e+01 6.97360e+01 -9.15584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44953e+04 -1.52699e+04 -1.25915e+05 3.12375e+04 -9.46776e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -7.54145e+01 1.92725e-04 DD step 9565999 load imb.: force 16.6% Step Time Lambda 9566000 191320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19923e+03 1.22161e+04 3.10928e+01 5.66193e+01 -9.14439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50538e+04 -1.53245e+04 -1.26319e+05 3.13452e+04 -9.49739e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 -1.02164e+02 1.99201e-04 DD step 9566499 load imb.: force 17.4% Step Time Lambda 9566500 191330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08482e+03 1.23697e+04 2.51805e+01 4.48193e+01 -9.03862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45863e+04 -1.54400e+04 -1.24888e+05 3.13763e+04 -9.35117e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 6.95348e-01 1.93647e-04 DD step 9566999 load imb.: force 19.3% Step Time Lambda 9567000 191340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00410e+03 1.23459e+04 4.24045e+01 6.28136e+01 -9.13036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49361e+04 -1.52892e+04 -1.26074e+05 3.22864e+04 -9.37873e+04 Temperature Pressure (bar) Constr. rmsd 3.08835e+02 3.65127e+01 2.02997e-04 DD step 9567499 load imb.: force 19.2% Step Time Lambda 9567500 191350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99248e+03 1.21227e+04 4.11451e+01 4.71041e+01 -9.11690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48564e+04 -1.52260e+04 -1.26048e+05 3.12163e+04 -9.48316e+04 Temperature Pressure (bar) Constr. rmsd 2.98599e+02 2.44562e+01 1.94025e-04 DD step 9567999 load imb.: force 21.5% Step Time Lambda 9568000 191360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16031e+03 1.23904e+04 2.70136e+01 6.41841e+01 -9.12810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53017e+04 -1.53509e+04 -1.26292e+05 3.12807e+04 -9.50111e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 6.02090e+01 2.00584e-04 DD step 9568499 load imb.: force 21.9% Step Time Lambda 9568500 191370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99325e+03 1.22326e+04 2.86071e+01 6.24707e+01 -9.14246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50457e+04 -1.52939e+04 -1.26447e+05 3.11609e+04 -9.52864e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 1.25481e+00 1.99375e-04 DD step 9568999 load imb.: force 18.1% Step Time Lambda 9569000 191380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96196e+03 1.23393e+04 2.53813e+01 7.99561e+01 -9.11350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40595e+04 -1.52586e+04 -1.25047e+05 3.13623e+04 -9.36844e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 1.82818e+01 1.94924e-04 DD step 9569499 load imb.: force 21.3% Step Time Lambda 9569500 191390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12231e+03 1.23357e+04 3.15623e+01 6.45678e+01 -9.07779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51704e+04 -1.53961e+04 -1.25790e+05 3.16156e+04 -9.41746e+04 Temperature Pressure (bar) Constr. rmsd 3.02419e+02 1.94473e+01 1.89533e-04 DD step 9569999 load imb.: force 20.9% Step Time Lambda 9570000 191400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91050e+03 1.19996e+04 2.48466e+01 6.10370e+01 -9.09088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42946e+04 -1.51805e+04 -1.25388e+05 3.13782e+04 -9.40098e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 -4.62045e+01 1.82879e-04 DD step 9570499 load imb.: force 17.6% Step Time Lambda 9570500 191410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04244e+03 1.20797e+04 3.43459e+01 5.99619e+01 -9.13147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48780e+04 -1.52312e+04 -1.26207e+05 3.14653e+04 -9.47422e+04 Temperature Pressure (bar) Constr. rmsd 3.00981e+02 8.56477e+01 2.00143e-04 DD step 9570999 load imb.: force 23.9% Step Time Lambda 9571000 191420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04200e+03 1.21262e+04 2.87706e+01 7.36727e+01 -9.11234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46455e+04 -1.53314e+04 -1.25830e+05 3.15593e+04 -9.42704e+04 Temperature Pressure (bar) Constr. rmsd 3.01880e+02 6.79965e+01 1.96859e-04 DD step 9571499 load imb.: force 22.7% Step Time Lambda 9571500 191430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23658e+03 1.23544e+04 3.51128e+01 6.74186e+01 -9.10384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53318e+04 -1.54706e+04 -1.26147e+05 3.18829e+04 -9.42644e+04 Temperature Pressure (bar) Constr. rmsd 3.04975e+02 6.29387e+01 1.97261e-04 DD step 9571999 load imb.: force 23.1% Step Time Lambda 9572000 191440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93648e+03 1.23145e+04 1.60810e+01 6.88191e+01 -9.10725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48458e+04 -1.52831e+04 -1.25866e+05 3.12643e+04 -9.46012e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 -7.96548e+01 1.95008e-04 DD step 9572499 load imb.: force 20.5% Step Time Lambda 9572500 191450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09131e+03 1.25216e+04 2.34619e+01 6.39899e+01 -9.11517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60582e+04 -1.52851e+04 -1.26795e+05 3.14574e+04 -9.53372e+04 Temperature Pressure (bar) Constr. rmsd 3.00905e+02 8.30575e+01 1.99526e-04 DD step 9572999 load imb.: force 19.5% Step Time Lambda 9573000 191460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10967e+03 1.21300e+04 2.46525e+01 6.18191e+01 -9.07198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47212e+04 -1.52433e+04 -1.25358e+05 3.14250e+04 -9.39333e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 8.18324e+01 2.07628e-04 DD step 9573499 load imb.: force 18.6% Step Time Lambda 9573500 191470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98276e+03 1.22140e+04 3.68618e+01 4.84991e+01 -9.06799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50005e+04 -1.52571e+04 -1.25655e+05 3.15421e+04 -9.41134e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 -3.81838e+00 1.94834e-04 DD step 9573999 load imb.: force 20.2% Step Time Lambda 9574000 191480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99861e+03 1.22499e+04 3.08588e+01 8.67516e+01 -9.13611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51363e+04 -1.52637e+04 -1.26395e+05 3.14722e+04 -9.49227e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 9.05224e+01 1.90245e-04 DD step 9574499 load imb.: force 17.6% Step Time Lambda 9574500 191490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17323e+03 1.23876e+04 3.00904e+01 4.95725e+01 -9.06196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51597e+04 -1.53263e+04 -1.25465e+05 3.16905e+04 -9.37747e+04 Temperature Pressure (bar) Constr. rmsd 3.03135e+02 7.56648e+01 1.88998e-04 DD step 9574999 load imb.: force 18.3% Step Time Lambda 9575000 191500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12776e+03 1.24341e+04 3.77966e+01 5.41764e+01 -9.09466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48375e+04 -1.53356e+04 -1.25466e+05 3.16466e+04 -9.38192e+04 Temperature Pressure (bar) Constr. rmsd 3.02716e+02 -9.92801e+01 1.99140e-04 DD step 9575499 load imb.: force 19.5% Step Time Lambda 9575500 191510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04084e+03 1.23622e+04 2.70684e+01 5.25097e+01 -9.10879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54233e+04 -1.53509e+04 -1.26380e+05 3.14614e+04 -9.49181e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 -1.55174e+01 2.01820e-04 DD step 9575999 load imb.: force 20.9% Step Time Lambda 9576000 191520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17241e+03 1.21963e+04 4.13195e+01 5.57114e+01 -9.13515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49369e+04 -1.52570e+04 -1.26080e+05 3.18399e+04 -9.42398e+04 Temperature Pressure (bar) Constr. rmsd 3.04564e+02 -1.05899e+02 1.95228e-04 DD step 9576499 load imb.: force 17.9% Step Time Lambda 9576500 191530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97175e+03 1.23589e+04 2.79888e+01 5.06753e+01 -9.15206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52480e+04 -1.52666e+04 -1.26626e+05 3.10017e+04 -9.56242e+04 Temperature Pressure (bar) Constr. rmsd 2.96546e+02 -5.78041e+00 1.86408e-04 DD step 9576999 load imb.: force 18.3% Step Time Lambda 9577000 191540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08821e+03 1.20856e+04 2.25461e+01 6.36378e+01 -9.11888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45349e+04 -1.51670e+04 -1.25631e+05 3.11380e+04 -9.44927e+04 Temperature Pressure (bar) Constr. rmsd 2.97850e+02 5.83768e+01 1.96270e-04 DD step 9577499 load imb.: force 19.9% Step Time Lambda 9577500 191550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05968e+03 1.22075e+04 1.51557e+01 6.37832e+01 -9.10023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46198e+04 -1.52043e+04 -1.25480e+05 3.18251e+04 -9.36552e+04 Temperature Pressure (bar) Constr. rmsd 3.04422e+02 1.18169e+01 1.91340e-04 DD step 9577999 load imb.: force 17.4% Step Time Lambda 9578000 191560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00346e+03 1.20146e+04 2.93475e+01 5.44754e+01 -9.06399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38697e+04 -1.50070e+04 -1.24415e+05 3.16542e+04 -9.27605e+04 Temperature Pressure (bar) Constr. rmsd 3.02788e+02 -3.70498e+01 2.01540e-04 DD step 9578499 load imb.: force 18.3% Step Time Lambda 9578500 191570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06630e+03 1.21879e+04 2.79862e+01 6.73693e+01 -9.12995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50335e+04 -1.52619e+04 -1.26245e+05 3.18103e+04 -9.44351e+04 Temperature Pressure (bar) Constr. rmsd 3.04281e+02 1.84920e+01 1.87069e-04 DD step 9578999 load imb.: force 17.8% Step Time Lambda 9579000 191580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11957e+03 1.23329e+04 3.82926e+01 5.16196e+01 -9.11491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43864e+04 -1.53972e+04 -1.25390e+05 3.20095e+04 -9.33808e+04 Temperature Pressure (bar) Constr. rmsd 3.06186e+02 -6.78714e+01 1.90188e-04 DD step 9579499 load imb.: force 19.2% Step Time Lambda 9579500 191590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02036e+03 1.22269e+04 2.64992e+01 5.50590e+01 -9.11593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45082e+04 -1.52477e+04 -1.25586e+05 3.14768e+04 -9.41097e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 2.58462e+00 2.02865e-04 DD step 9579999 load imb.: force 20.2% Step Time Lambda 9580000 191600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09886e+03 1.20344e+04 2.09958e+01 6.28529e+01 -9.08582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43514e+04 -1.51114e+04 -1.25104e+05 3.12110e+04 -9.38929e+04 Temperature Pressure (bar) Constr. rmsd 2.98549e+02 -6.93885e+01 1.99448e-04 DD step 9580499 load imb.: force 20.9% Step Time Lambda 9580500 191610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89993e+03 1.22399e+04 2.76651e+01 5.38541e+01 -9.16345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42661e+04 -1.51774e+04 -1.25857e+05 3.13849e+04 -9.44718e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 -1.14131e+02 1.89417e-04 DD step 9580999 load imb.: force 18.4% Step Time Lambda 9581000 191620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14371e+03 1.24414e+04 2.88821e+01 5.54685e+01 -9.11656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52024e+04 -1.53630e+04 -1.26061e+05 3.13615e+04 -9.47000e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 -2.61229e+01 1.93800e-04 DD step 9581499 load imb.: force 19.5% Step Time Lambda 9581500 191630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97040e+03 1.24327e+04 2.07014e+01 8.29631e+01 -9.10565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45414e+04 -1.52741e+04 -1.25365e+05 3.14872e+04 -9.38780e+04 Temperature Pressure (bar) Constr. rmsd 3.01190e+02 -4.43797e+01 1.88676e-04 DD step 9581999 load imb.: force 19.3% Step Time Lambda 9582000 191640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12055e+03 1.21219e+04 3.61978e+01 4.69080e+01 -9.11856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48606e+04 -1.52993e+04 -1.26020e+05 3.10882e+04 -9.49318e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 -1.96506e+01 1.94649e-04 DD step 9582499 load imb.: force 17.1% Step Time Lambda 9582500 191650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02992e+03 1.23487e+04 2.79965e+01 6.63216e+01 -9.10992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46510e+04 -1.52328e+04 -1.25510e+05 3.15206e+04 -9.39894e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 -4.02004e+00 2.03067e-04 DD step 9582999 load imb.: force 17.1% Step Time Lambda 9583000 191660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08749e+03 1.23661e+04 3.16164e+01 6.07890e+01 -9.11232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48035e+04 -1.53501e+04 -1.25731e+05 3.13345e+04 -9.43962e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 1.90316e+00 1.89955e-04 DD step 9583499 load imb.: force 20.2% Step Time Lambda 9583500 191670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96707e+03 1.21180e+04 2.64264e+01 6.94876e+01 -9.07042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43490e+04 -1.51582e+04 -1.25030e+05 3.13222e+04 -9.37082e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 -3.08349e+00 1.92238e-04 DD step 9583999 load imb.: force 20.0% Step Time Lambda 9584000 191680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07689e+03 1.22520e+04 2.70675e+01 6.92474e+01 -9.09425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50888e+04 -1.52801e+04 -1.25886e+05 3.16862e+04 -9.42000e+04 Temperature Pressure (bar) Constr. rmsd 3.03094e+02 -8.86776e+00 1.99476e-04 DD step 9584499 load imb.: force 19.3% Step Time Lambda 9584500 191690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98365e+03 1.21578e+04 3.47459e+01 6.74549e+01 -9.08962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46090e+04 -1.51440e+04 -1.25406e+05 3.13830e+04 -9.40227e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 -7.51721e+01 1.88947e-04 DD step 9584999 load imb.: force 20.3% Step Time Lambda 9585000 191700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93007e+03 1.21840e+04 4.02205e+01 4.41296e+01 -9.09009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56226e+04 -1.52017e+04 -1.26527e+05 3.16248e+04 -9.49020e+04 Temperature Pressure (bar) Constr. rmsd 3.02506e+02 6.00718e+01 1.99908e-04 DD step 9585499 load imb.: force 18.9% Step Time Lambda 9585500 191710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01807e+03 1.21380e+04 2.59263e+01 5.32106e+01 -9.11294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45624e+04 -1.51516e+04 -1.25608e+05 3.13092e+04 -9.42990e+04 Temperature Pressure (bar) Constr. rmsd 2.99487e+02 -4.85955e+00 1.95465e-04 DD step 9585999 load imb.: force 17.6% Step Time Lambda 9586000 191720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00453e+03 1.23722e+04 3.48927e+01 9.13110e+01 -9.06074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49106e+04 -1.53413e+04 -1.25356e+05 3.13236e+04 -9.40327e+04 Temperature Pressure (bar) Constr. rmsd 2.99626e+02 2.64046e+01 1.94483e-04 DD step 9586499 load imb.: force 20.4% Step Time Lambda 9586500 191730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09681e+03 1.23166e+04 2.81659e+01 5.02893e+01 -9.12286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47038e+04 -1.54495e+04 -1.25890e+05 3.09323e+04 -9.49578e+04 Temperature Pressure (bar) Constr. rmsd 2.95882e+02 -6.99018e+01 2.04988e-04 DD step 9586999 load imb.: force 21.1% Step Time Lambda 9587000 191740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03192e+03 1.22640e+04 3.31504e+01 7.45947e+01 -9.11341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43041e+04 -1.52596e+04 -1.25294e+05 3.16492e+04 -9.36449e+04 Temperature Pressure (bar) Constr. rmsd 3.02740e+02 -2.14573e+01 2.10912e-04 DD step 9587499 load imb.: force 19.3% Step Time Lambda 9587500 191750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91170e+03 1.22458e+04 2.25060e+01 5.36920e+01 -9.09336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47621e+04 -1.51610e+04 -1.25623e+05 3.10894e+04 -9.45336e+04 Temperature Pressure (bar) Constr. rmsd 2.97385e+02 5.22238e-01 1.97580e-04 DD step 9587999 load imb.: force 19.8% Step Time Lambda 9588000 191760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81355e+03 1.22126e+04 1.34627e+01 6.18093e+01 -9.11797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43947e+04 -1.50972e+04 -1.25570e+05 3.11710e+04 -9.43992e+04 Temperature Pressure (bar) Constr. rmsd 2.98166e+02 -2.48393e+01 2.04057e-04 DD step 9588499 load imb.: force 19.6% Step Time Lambda 9588500 191770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80050e+03 1.21842e+04 2.50982e+01 5.40677e+01 -9.11590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48390e+04 -1.51259e+04 -1.26060e+05 3.12025e+04 -9.48575e+04 Temperature Pressure (bar) Constr. rmsd 2.98467e+02 1.62214e+01 1.97395e-04 DD step 9588999 load imb.: force 18.0% Step Time Lambda 9589000 191780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05297e+03 1.25309e+04 1.88344e+01 6.17148e+01 -9.06860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52601e+04 -1.55013e+04 -1.25783e+05 3.17207e+04 -9.40622e+04 Temperature Pressure (bar) Constr. rmsd 3.03424e+02 1.13360e+01 1.97932e-04 DD step 9589499 load imb.: force 24.4% Step Time Lambda 9589500 191790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94899e+03 1.21709e+04 2.46170e+01 6.95000e+01 -9.09617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50149e+04 -1.52460e+04 -1.26009e+05 3.12727e+04 -9.47360e+04 Temperature Pressure (bar) Constr. rmsd 2.99139e+02 -1.41893e+00 2.00093e-04 DD step 9589999 load imb.: force 17.7% Step Time Lambda 9590000 191800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11775e+03 1.22084e+04 1.98788e+01 7.26412e+01 -9.15051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42745e+04 -1.52483e+04 -1.25609e+05 3.12249e+04 -9.43843e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 3.79850e+01 2.04913e-04 DD step 9590499 load imb.: force 20.7% Step Time Lambda 9590500 191810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11201e+03 1.21526e+04 2.31610e+01 6.60172e+01 -9.15769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49047e+04 -1.52993e+04 -1.26427e+05 3.12155e+04 -9.52116e+04 Temperature Pressure (bar) Constr. rmsd 2.98591e+02 3.63653e+01 1.99547e-04 DD step 9590999 load imb.: force 16.8% Step Time Lambda 9591000 191820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00484e+03 1.22937e+04 3.00168e+01 3.75868e+01 -9.14971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52693e+04 -1.52245e+04 -1.26625e+05 3.15824e+04 -9.50423e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 -8.43840e+01 1.98048e-04 DD step 9591499 load imb.: force 19.5% Step Time Lambda 9591500 191830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19919e+03 1.21378e+04 2.63755e+01 6.84139e+01 -9.14595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48058e+04 -1.52974e+04 -1.26131e+05 3.13137e+04 -9.48172e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 -2.62312e+01 1.95695e-04 DD step 9591999 load imb.: force 16.8% Step Time Lambda 9592000 191840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95932e+03 1.22339e+04 2.83167e+01 6.55893e+01 -9.12341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45591e+04 -1.52106e+04 -1.25717e+05 3.11421e+04 -9.45746e+04 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 -4.83161e+01 1.91635e-04 DD step 9592499 load imb.: force 19.2% Step Time Lambda 9592500 191850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05080e+03 1.22808e+04 4.52908e+01 6.36413e+01 -9.12760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49489e+04 -1.51839e+04 -1.25968e+05 3.12302e+04 -9.47381e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 3.30490e+01 2.01386e-04 DD step 9592999 load imb.: force 19.9% Step Time Lambda 9593000 191860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02066e+03 1.21360e+04 2.89126e+01 6.22462e+01 -9.11894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43566e+04 -1.51213e+04 -1.25419e+05 3.15828e+04 -9.38367e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 -1.11250e+02 1.91450e-04 DD step 9593499 load imb.: force 18.6% Step Time Lambda 9593500 191870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09754e+03 1.20696e+04 3.53031e+01 5.00859e+01 -9.09705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47079e+04 -1.52678e+04 -1.25694e+05 3.15545e+04 -9.41391e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 -4.27729e+01 1.96122e-04 DD step 9593999 load imb.: force 19.7% Step Time Lambda 9594000 191880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12864e+03 1.22462e+04 3.35578e+01 7.17725e+01 -9.13974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45418e+04 -1.53514e+04 -1.25810e+05 3.15600e+04 -9.42504e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 -6.22586e+01 1.90450e-04 DD step 9594499 load imb.: force 20.9% Step Time Lambda 9594500 191890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36874e+03 1.23721e+04 2.36726e+01 4.86374e+01 -9.10326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50454e+04 -1.52538e+04 -1.25519e+05 3.12481e+04 -9.42705e+04 Temperature Pressure (bar) Constr. rmsd 2.98904e+02 -3.68850e+01 1.90389e-04 DD step 9594999 load imb.: force 17.8% Step Time Lambda 9595000 191900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05396e+03 1.22493e+04 3.19635e+01 4.98518e+01 -9.12423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42619e+04 -1.51918e+04 -1.25311e+05 3.13825e+04 -9.39284e+04 Temperature Pressure (bar) Constr. rmsd 3.00189e+02 -5.95887e+01 1.93746e-04 DD step 9595499 load imb.: force 21.9% Step Time Lambda 9595500 191910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96945e+03 1.19599e+04 2.77108e+01 4.98696e+01 -9.13233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40824e+04 -1.50948e+04 -1.25494e+05 3.11955e+04 -9.42980e+04 Temperature Pressure (bar) Constr. rmsd 2.98400e+02 5.10623e+01 1.82627e-04 DD step 9595999 load imb.: force 23.5% Step Time Lambda 9596000 191920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05499e+03 1.21298e+04 1.64893e+01 5.40135e+01 -9.08279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45092e+04 -1.51831e+04 -1.25265e+05 3.14450e+04 -9.38199e+04 Temperature Pressure (bar) Constr. rmsd 3.00787e+02 3.98443e+01 2.02204e-04 DD step 9596499 load imb.: force 22.2% Step Time Lambda 9596500 191930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10870e+03 1.24305e+04 3.05906e+01 6.69964e+01 -9.08926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55441e+04 -1.53301e+04 -1.26130e+05 3.13896e+04 -9.47405e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 9.17660e+01 2.03077e-04 DD step 9596999 load imb.: force 19.0% Step Time Lambda 9597000 191940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21087e+03 1.23166e+04 3.26736e+01 5.22345e+01 -9.13299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51644e+04 -1.52855e+04 -1.26167e+05 3.13197e+04 -9.48478e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 3.91492e+01 2.01058e-04 DD step 9597499 load imb.: force 20.0% Step Time Lambda 9597500 191950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04552e+03 1.23040e+04 2.55978e+01 7.23161e+01 -9.11832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43633e+04 -1.52370e+04 -1.25336e+05 3.13886e+04 -9.39474e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 -9.51528e+01 1.93688e-04 DD step 9597999 load imb.: force 19.0% Step Time Lambda 9598000 191960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09137e+03 1.22031e+04 3.19560e+01 5.17489e+01 -9.10337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48987e+04 -1.53437e+04 -1.25898e+05 3.11760e+04 -9.47219e+04 Temperature Pressure (bar) Constr. rmsd 2.98214e+02 -1.08225e+02 1.90232e-04 DD step 9598499 load imb.: force 18.3% Step Time Lambda 9598500 191970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06544e+03 1.21183e+04 2.77716e+01 6.76769e+01 -9.07587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45502e+04 -1.52429e+04 -1.25273e+05 3.12948e+04 -9.39779e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 -6.70090e+01 1.96070e-04 DD step 9598999 load imb.: force 18.8% Step Time Lambda 9599000 191980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25092e+03 1.23077e+04 3.48289e+01 7.77464e+01 -9.17963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38018e+04 -1.53530e+04 -1.25280e+05 3.16271e+04 -9.36529e+04 Temperature Pressure (bar) Constr. rmsd 3.02528e+02 -1.86334e+01 2.00425e-04 DD step 9599499 load imb.: force 17.8% Step Time Lambda 9599500 191990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15329e+03 1.22831e+04 4.21352e+01 6.51411e+01 -9.05161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55038e+04 -1.52942e+04 -1.25770e+05 3.17165e+04 -9.40538e+04 Temperature Pressure (bar) Constr. rmsd 3.03384e+02 2.29013e+01 1.99013e-04 DD step 9599999 load imb.: force 17.1% Step Time Lambda 9600000 192000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13854e+03 1.22920e+04 5.16871e+01 6.76606e+01 -9.06649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55540e+04 -1.52844e+04 -1.25953e+05 3.15667e+04 -9.43867e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 -4.22468e+00 1.98829e-04 DD step 9600499 load imb.: force 20.3% Step Time Lambda 9600500 192010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06711e+03 1.21293e+04 2.80121e+01 4.95280e+01 -9.13635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46955e+04 -1.51088e+04 -1.25894e+05 3.15671e+04 -9.43268e+04 Temperature Pressure (bar) Constr. rmsd 3.01955e+02 -4.86150e+01 2.04864e-04 DD step 9600999 load imb.: force 21.3% Step Time Lambda 9601000 192020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02355e+03 1.23224e+04 3.44115e+01 7.88982e+01 -9.06269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53855e+04 -1.53086e+04 -1.25862e+05 3.11975e+04 -9.46643e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 1.00806e+02 1.99118e-04 DD step 9601499 load imb.: force 21.7% Step Time Lambda 9601500 192030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08054e+03 1.23145e+04 3.47863e+01 5.77363e+01 -9.06430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46524e+04 -1.52578e+04 -1.25066e+05 3.19041e+04 -9.31615e+04 Temperature Pressure (bar) Constr. rmsd 3.05178e+02 -1.16681e+02 2.01061e-04 DD step 9601999 load imb.: force 20.4% Step Time Lambda 9602000 192040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10735e+03 1.23171e+04 4.38737e+01 6.88752e+01 -9.15769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50820e+04 -1.52825e+04 -1.26404e+05 3.18941e+04 -9.45101e+04 Temperature Pressure (bar) Constr. rmsd 3.05083e+02 -3.53863e+01 2.02499e-04 DD step 9602499 load imb.: force 20.9% Step Time Lambda 9602500 192050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10846e+03 1.22555e+04 4.35082e+01 6.88371e+01 -9.10421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47822e+04 -1.53228e+04 -1.25671e+05 3.13483e+04 -9.43226e+04 Temperature Pressure (bar) Constr. rmsd 2.99861e+02 2.54688e+01 1.89942e-04 DD step 9602999 load imb.: force 19.9% Step Time Lambda 9603000 192060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03984e+03 1.23549e+04 2.39845e+01 6.53308e+01 -9.07294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45680e+04 -1.52679e+04 -1.25081e+05 3.09839e+04 -9.40974e+04 Temperature Pressure (bar) Constr. rmsd 2.96376e+02 4.72154e+01 1.96647e-04 DD step 9603499 load imb.: force 18.7% Step Time Lambda 9603500 192070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02947e+03 1.21705e+04 5.39187e+01 7.91185e+01 -9.08737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42259e+04 -1.51788e+04 -1.24945e+05 3.16414e+04 -9.33040e+04 Temperature Pressure (bar) Constr. rmsd 3.02665e+02 -6.91463e+01 1.99069e-04 DD step 9603999 load imb.: force 24.4% Step Time Lambda 9604000 192080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96711e+03 1.21433e+04 3.06451e+01 6.80902e+01 -9.11334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42381e+04 -1.50751e+04 -1.25237e+05 3.20355e+04 -9.32019e+04 Temperature Pressure (bar) Constr. rmsd 3.06435e+02 -6.50246e+01 1.97666e-04 DD step 9604499 load imb.: force 19.8% Step Time Lambda 9604500 192090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12106e+03 1.22990e+04 5.02555e+01 6.05572e+01 -9.10999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46083e+04 -1.52318e+04 -1.25409e+05 3.12154e+04 -9.41938e+04 Temperature Pressure (bar) Constr. rmsd 2.98590e+02 -6.83957e-01 1.92703e-04 DD step 9604999 load imb.: force 21.2% Step Time Lambda 9605000 192100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97650e+03 1.22052e+04 4.03510e+01 7.54810e+01 -9.08333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51627e+04 -1.52849e+04 -1.25983e+05 3.11001e+04 -9.48834e+04 Temperature Pressure (bar) Constr. rmsd 2.97487e+02 1.44542e+01 1.80876e-04 DD step 9605499 load imb.: force 17.9% Step Time Lambda 9605500 192110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93563e+03 1.24455e+04 2.74746e+01 5.29020e+01 -9.14179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53756e+04 -1.52427e+04 -1.26575e+05 3.14531e+04 -9.51215e+04 Temperature Pressure (bar) Constr. rmsd 3.00864e+02 4.28057e+00 1.95047e-04 DD step 9605999 load imb.: force 19.1% Step Time Lambda 9606000 192120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08419e+03 1.24502e+04 3.65006e+01 7.67065e+01 -9.10950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48102e+04 -1.53953e+04 -1.25653e+05 3.13352e+04 -9.43177e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 -3.47867e+01 1.99739e-04 DD step 9606499 load imb.: force 19.6% Step Time Lambda 9606500 192130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24865e+03 1.24442e+04 4.68376e+01 7.29682e+01 -9.05714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51765e+04 -1.54167e+04 -1.25352e+05 3.12147e+04 -9.41371e+04 Temperature Pressure (bar) Constr. rmsd 2.98584e+02 -2.54957e+01 1.83885e-04 DD step 9606999 load imb.: force 18.6% Step Time Lambda 9607000 192140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00754e+03 1.22361e+04 2.69340e+01 5.38331e+01 -9.09343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45660e+04 -1.52418e+04 -1.25418e+05 3.13932e+04 -9.40245e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 -5.84746e+01 1.91728e-04 DD step 9607499 load imb.: force 20.2% Step Time Lambda 9607500 192150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03603e+03 1.23078e+04 3.89484e+01 8.24317e+01 -9.08716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45071e+04 -1.52903e+04 -1.25204e+05 3.12928e+04 -9.39109e+04 Temperature Pressure (bar) Constr. rmsd 2.99331e+02 -3.45543e+01 1.87959e-04 DD step 9607999 load imb.: force 19.3% Step Time Lambda 9608000 192160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91337e+03 1.24168e+04 2.79414e+01 6.12078e+01 -9.13720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43051e+04 -1.52967e+04 -1.25554e+05 3.11281e+04 -9.44263e+04 Temperature Pressure (bar) Constr. rmsd 2.97755e+02 -1.27615e+02 1.89970e-04 DD step 9608499 load imb.: force 22.5% Step Time Lambda 9608500 192170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18186e+03 1.20870e+04 5.00682e+01 6.72087e+01 -9.10806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41575e+04 -1.51133e+04 -1.24965e+05 3.07127e+04 -9.42525e+04 Temperature Pressure (bar) Constr. rmsd 2.93782e+02 -1.03395e+02 1.91667e-04 DD step 9608999 load imb.: force 23.9% Step Time Lambda 9609000 192180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20598e+03 1.25822e+04 2.70145e+01 5.19436e+01 -9.14415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52510e+04 -1.54909e+04 -1.26316e+05 3.15505e+04 -9.47658e+04 Temperature Pressure (bar) Constr. rmsd 3.01796e+02 5.41059e+01 2.01459e-04 DD step 9609499 load imb.: force 22.5% Step Time Lambda 9609500 192190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16390e+03 1.23726e+04 3.51101e+01 5.55699e+01 -9.11458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46361e+04 -1.53861e+04 -1.25541e+05 3.11778e+04 -9.43630e+04 Temperature Pressure (bar) Constr. rmsd 2.98231e+02 -1.13668e+02 1.93515e-04 DD step 9609999 load imb.: force 20.6% Step Time Lambda 9610000 192200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10632e+03 1.22658e+04 3.14141e+01 7.34068e+01 -9.08153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47012e+04 -1.53219e+04 -1.25361e+05 3.10041e+04 -9.43573e+04 Temperature Pressure (bar) Constr. rmsd 2.96570e+02 2.41795e+01 1.85852e-04 DD step 9610499 load imb.: force 19.1% Step Time Lambda 9610500 192210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02127e+03 1.24245e+04 3.10796e+01 7.27804e+01 -9.11666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50408e+04 -1.54004e+04 -1.26058e+05 3.09932e+04 -9.50651e+04 Temperature Pressure (bar) Constr. rmsd 2.96465e+02 -8.28784e+00 2.01706e-04 DD step 9610999 load imb.: force 18.6% Step Time Lambda 9611000 192220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01072e+03 1.23083e+04 3.92091e+01 8.45254e+01 -9.10321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47427e+04 -1.51901e+04 -1.25522e+05 3.13549e+04 -9.41674e+04 Temperature Pressure (bar) Constr. rmsd 2.99925e+02 6.67344e+00 1.84849e-04 DD step 9611499 load imb.: force 18.2% Step Time Lambda 9611500 192230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02023e+03 1.23283e+04 4.97158e+01 6.87671e+01 -9.05469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45944e+04 -1.51341e+04 -1.24808e+05 3.12288e+04 -9.35795e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 -7.68025e+01 1.86968e-04 DD step 9611999 load imb.: force 19.2% Step Time Lambda 9612000 192240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42006e+03 1.22275e+04 3.38648e+01 7.74928e+01 -9.10547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49176e+04 -1.53814e+04 -1.25595e+05 3.18021e+04 -9.37927e+04 Temperature Pressure (bar) Constr. rmsd 3.04202e+02 5.42103e+01 1.92685e-04 DD step 9612499 load imb.: force 18.4% Step Time Lambda 9612500 192250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96699e+03 1.25411e+04 4.26892e+01 8.16043e+01 -9.05601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55490e+04 -1.55001e+04 -1.25977e+05 3.12723e+04 -9.47045e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 -1.06423e+01 2.02495e-04 DD step 9612999 load imb.: force 19.5% Step Time Lambda 9613000 192260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85566e+03 1.22773e+04 1.80517e+01 6.93313e+01 -9.04744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49088e+04 -1.53588e+04 -1.25522e+05 3.15674e+04 -9.39543e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 3.49757e+01 1.97898e-04 DD step 9613499 load imb.: force 17.9% Step Time Lambda 9613500 192270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97108e+03 1.21772e+04 2.78816e+01 3.72982e+01 -9.10395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50234e+04 -1.52588e+04 -1.26108e+05 3.08724e+04 -9.52359e+04 Temperature Pressure (bar) Constr. rmsd 2.95309e+02 -2.32435e+01 1.91144e-04 DD step 9613999 load imb.: force 19.2% Step Time Lambda 9614000 192280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04689e+03 1.21180e+04 1.78801e+01 5.92272e+01 -9.07010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48703e+04 -1.51686e+04 -1.25498e+05 3.09536e+04 -9.45444e+04 Temperature Pressure (bar) Constr. rmsd 2.96086e+02 6.03969e+01 2.08764e-04 DD step 9614499 load imb.: force 18.0% Step Time Lambda 9614500 192290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03431e+03 1.21743e+04 2.95929e+01 4.68386e+01 -9.13842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43382e+04 -1.52334e+04 -1.25671e+05 3.11947e+04 -9.44760e+04 Temperature Pressure (bar) Constr. rmsd 2.98392e+02 5.75447e+01 1.98699e-04 DD step 9614999 load imb.: force 17.8% Step Time Lambda 9615000 192300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81978e+03 1.22278e+04 2.36601e+01 5.14697e+01 -9.09871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47132e+04 -1.52842e+04 -1.25862e+05 3.18791e+04 -9.39828e+04 Temperature Pressure (bar) Constr. rmsd 3.04939e+02 3.11676e+00 1.97309e-04 DD step 9615499 load imb.: force 19.1% Step Time Lambda 9615500 192310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03953e+03 1.22678e+04 3.32701e+01 4.99752e+01 -9.11563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47114e+04 -1.52215e+04 -1.25699e+05 3.14818e+04 -9.42169e+04 Temperature Pressure (bar) Constr. rmsd 3.01138e+02 8.34319e+01 1.96203e-04 DD step 9615999 load imb.: force 19.2% Step Time Lambda 9616000 192320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13798e+03 1.21725e+04 4.04780e+01 8.55875e+01 -9.12936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46773e+04 -1.52680e+04 -1.25802e+05 3.15029e+04 -9.42996e+04 Temperature Pressure (bar) Constr. rmsd 3.01340e+02 3.92758e+01 1.94062e-04 DD step 9616499 load imb.: force 18.2% Step Time Lambda 9616500 192330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07829e+03 1.24097e+04 3.18010e+01 5.42076e+01 -9.07158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51216e+04 -1.51832e+04 -1.25446e+05 3.13511e+04 -9.40954e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 -5.10664e+01 1.90271e-04 DD step 9616999 load imb.: force 18.7% Step Time Lambda 9617000 192340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03188e+03 1.20667e+04 3.59402e+01 8.43270e+01 -9.11186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44640e+04 -1.50987e+04 -1.25462e+05 3.08895e+04 -9.45729e+04 Temperature Pressure (bar) Constr. rmsd 2.95473e+02 4.65875e+01 1.89843e-04 DD step 9617499 load imb.: force 19.8% Step Time Lambda 9617500 192350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20708e+03 1.24557e+04 4.13225e+01 8.75712e+01 -9.13769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49543e+04 -1.54239e+04 -1.25963e+05 3.14481e+04 -9.45153e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 -4.91929e+01 1.99909e-04 DD step 9617999 load imb.: force 18.9% Step Time Lambda 9618000 192360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06185e+03 1.22629e+04 3.45596e+01 7.26752e+01 -9.16630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44971e+04 -1.51491e+04 -1.25877e+05 3.16820e+04 -9.41953e+04 Temperature Pressure (bar) Constr. rmsd 3.03053e+02 4.96659e+01 2.05843e-04 DD step 9618499 load imb.: force 20.6% Step Time Lambda 9618500 192370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01859e+03 1.21910e+04 2.85460e+01 4.93246e+01 -9.09691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49679e+04 -1.51896e+04 -1.25839e+05 3.13705e+04 -9.44685e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 -1.33512e+01 2.00786e-04 DD step 9618999 load imb.: force 20.9% Step Time Lambda 9619000 192380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15954e+03 1.25126e+04 2.56084e+01 5.60621e+01 -9.09817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54175e+04 -1.53414e+04 -1.25987e+05 3.15239e+04 -9.44629e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 -4.03797e+01 1.85792e-04 DD step 9619499 load imb.: force 19.4% Step Time Lambda 9619500 192390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22028e+03 1.20934e+04 2.57596e+01 5.52872e+01 -9.07718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49641e+04 -1.51981e+04 -1.25539e+05 3.08425e+04 -9.46968e+04 Temperature Pressure (bar) Constr. rmsd 2.95024e+02 -1.50270e+01 1.90870e-04 DD step 9619999 load imb.: force 19.2% Step Time Lambda 9620000 192400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00072e+03 1.20480e+04 2.04919e+01 6.21421e+01 -9.15752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45544e+04 -1.50661e+04 -1.26064e+05 3.14195e+04 -9.46449e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 8.17121e+01 1.93620e-04 DD step 9620499 load imb.: force 19.0% Step Time Lambda 9620500 192410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02433e+03 1.22398e+04 2.93204e+01 6.41899e+01 -9.12644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49441e+04 -1.54241e+04 -1.26275e+05 3.14481e+04 -9.48269e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 2.64452e+01 1.91432e-04 DD step 9620999 load imb.: force 19.8% Step Time Lambda 9621000 192420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04746e+03 1.21179e+04 3.97272e+01 5.23525e+01 -9.14737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42480e+04 -1.50365e+04 -1.25501e+05 3.12575e+04 -9.42433e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 -2.93876e+00 1.96658e-04 DD step 9621499 load imb.: force 16.6% Step Time Lambda 9621500 192430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09505e+03 1.20958e+04 2.70938e+01 6.93320e+01 -9.15117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39186e+04 -1.51497e+04 -1.25293e+05 3.09337e+04 -9.43590e+04 Temperature Pressure (bar) Constr. rmsd 2.95895e+02 3.99614e+01 1.93173e-04 DD step 9621999 load imb.: force 15.7% Step Time Lambda 9622000 192440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86852e+03 1.22494e+04 3.63922e+01 6.96371e+01 -9.13646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45064e+04 -1.52240e+04 -1.25871e+05 3.11301e+04 -9.47409e+04 Temperature Pressure (bar) Constr. rmsd 2.97775e+02 -8.83145e+01 1.88517e-04 DD step 9622499 load imb.: force 21.6% Step Time Lambda 9622500 192450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07256e+03 1.22559e+04 3.49604e+01 4.66025e+01 -9.09254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45696e+04 -1.51924e+04 -1.25277e+05 3.14962e+04 -9.37811e+04 Temperature Pressure (bar) Constr. rmsd 3.01277e+02 -1.52305e+01 1.94105e-04 DD step 9622999 load imb.: force 18.7% Step Time Lambda 9623000 192460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00462e+03 1.23915e+04 2.06868e+01 6.85919e+01 -9.08945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52108e+04 -1.53513e+04 -1.25971e+05 3.10054e+04 -9.49658e+04 Temperature Pressure (bar) Constr. rmsd 2.96582e+02 5.73336e+01 1.97070e-04 DD step 9623499 load imb.: force 26.2% Step Time Lambda 9623500 192470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93695e+03 1.21629e+04 2.15564e+01 5.33786e+01 -9.11266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45260e+04 -1.50688e+04 -1.25547e+05 3.14691e+04 -9.40775e+04 Temperature Pressure (bar) Constr. rmsd 3.01018e+02 1.16568e+02 1.93964e-04 DD step 9623999 load imb.: force 18.3% Step Time Lambda 9624000 192480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06598e+03 1.22449e+04 4.76623e+01 7.25256e+01 -9.12398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45835e+04 -1.51743e+04 -1.25567e+05 3.14652e+04 -9.41014e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 -9.39427e+00 1.96321e-04 DD step 9624499 load imb.: force 20.2% Step Time Lambda 9624500 192490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16295e+03 1.21105e+04 3.13171e+01 5.82928e+01 -9.08707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50377e+04 -1.52142e+04 -1.25759e+05 3.16631e+04 -9.40964e+04 Temperature Pressure (bar) Constr. rmsd 3.02873e+02 7.56250e+01 2.02638e-04 DD step 9624999 load imb.: force 19.8% Step Time Lambda 9625000 192500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08238e+03 1.23390e+04 2.62330e+01 6.61466e+01 -9.13495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52774e+04 -1.53588e+04 -1.26472e+05 3.10712e+04 -9.54008e+04 Temperature Pressure (bar) Constr. rmsd 2.97211e+02 2.87179e+01 1.97324e-04 DD step 9625499 load imb.: force 16.1% Step Time Lambda 9625500 192510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00011e+03 1.21981e+04 3.21376e+01 9.75220e+01 -9.12686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46011e+04 -1.52512e+04 -1.25793e+05 3.14809e+04 -9.43121e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 3.14421e+01 1.99584e-04 DD step 9625999 load imb.: force 19.8% Step Time Lambda 9626000 192520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14548e+03 1.21181e+04 2.96988e+01 5.50219e+01 -9.11623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45438e+04 -1.52396e+04 -1.25597e+05 3.13427e+04 -9.42547e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 -8.33332e+00 2.03298e-04 DD step 9626499 load imb.: force 18.2% Step Time Lambda 9626500 192530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95501e+03 1.22813e+04 3.32410e+01 7.21704e+01 -9.07654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46271e+04 -1.52515e+04 -1.25302e+05 3.18133e+04 -9.34889e+04 Temperature Pressure (bar) Constr. rmsd 3.04310e+02 -2.84471e+01 2.00360e-04 DD step 9626999 load imb.: force 20.3% Step Time Lambda 9627000 192540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01334e+03 1.24504e+04 2.10518e+01 6.00917e+01 -9.15100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50563e+04 -1.53746e+04 -1.26396e+05 3.10335e+04 -9.53624e+04 Temperature Pressure (bar) Constr. rmsd 2.96850e+02 -6.15693e+01 1.97549e-04 DD step 9627499 load imb.: force 20.7% Step Time Lambda 9627500 192550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02358e+03 1.21506e+04 3.15589e+01 8.04576e+01 -9.10945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45675e+04 -1.51648e+04 -1.25541e+05 3.08545e+04 -9.46860e+04 Temperature Pressure (bar) Constr. rmsd 2.95138e+02 -4.88860e+01 1.81555e-04 DD step 9627999 load imb.: force 19.0% Step Time Lambda 9628000 192560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96149e+03 1.22339e+04 3.40745e+01 6.88116e+01 -9.15012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52362e+04 -1.52837e+04 -1.26723e+05 3.15032e+04 -9.52195e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 -7.71046e+01 1.98697e-04 DD step 9628499 load imb.: force 17.2% Step Time Lambda 9628500 192570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93522e+03 1.20277e+04 4.56862e+01 6.95761e+01 -9.11760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44730e+04 -1.50029e+04 -1.25574e+05 3.16140e+04 -9.39596e+04 Temperature Pressure (bar) Constr. rmsd 3.02403e+02 9.61352e+01 1.94854e-04 DD step 9628999 load imb.: force 19.8% Step Time Lambda 9629000 192580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04368e+03 1.20819e+04 3.40143e+01 6.59988e+01 -9.07821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49630e+04 -1.50471e+04 -1.25567e+05 3.12724e+04 -9.42943e+04 Temperature Pressure (bar) Constr. rmsd 2.99136e+02 5.09830e+01 1.91885e-04 DD step 9629499 load imb.: force 18.6% Step Time Lambda 9629500 192590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07735e+03 1.24378e+04 3.32061e+01 6.40897e+01 -9.11561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52338e+04 -1.53552e+04 -1.26133e+05 3.15847e+04 -9.45480e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 -4.49902e+01 2.03832e-04 DD step 9629999 load imb.: force 18.3% Step Time Lambda 9630000 192600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96874e+03 1.22346e+04 1.96576e+01 7.14499e+01 -9.09179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46688e+04 -1.50778e+04 -1.25370e+05 3.14447e+04 -9.39252e+04 Temperature Pressure (bar) Constr. rmsd 3.00784e+02 -8.00516e+01 2.09937e-04 DD step 9630499 load imb.: force 19.5% Step Time Lambda 9630500 192610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10090e+03 1.21125e+04 3.47246e+01 7.12327e+01 -9.03745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45099e+04 -1.50763e+04 -1.24641e+05 3.15187e+04 -9.31226e+04 Temperature Pressure (bar) Constr. rmsd 3.01491e+02 -5.47755e+01 2.16984e-04 DD step 9630999 load imb.: force 20.1% Step Time Lambda 9631000 192620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94334e+03 1.24910e+04 3.92612e+01 5.13094e+01 -9.08650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52075e+04 -1.53793e+04 -1.25927e+05 3.17795e+04 -9.41473e+04 Temperature Pressure (bar) Constr. rmsd 3.03986e+02 2.58247e+01 1.95075e-04 DD step 9631499 load imb.: force 18.8% Step Time Lambda 9631500 192630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04345e+03 1.22002e+04 3.59403e+01 9.54510e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40955e+04 -1.52203e+04 -1.25099e+05 3.17944e+04 -9.33048e+04 Temperature Pressure (bar) Constr. rmsd 3.04129e+02 -1.30512e+02 1.95539e-04 DD step 9631999 load imb.: force 17.2% Step Time Lambda 9632000 192640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16130e+03 1.21212e+04 3.45276e+01 5.41934e+01 -9.07516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47279e+04 -1.52984e+04 -1.25407e+05 3.12265e+04 -9.41801e+04 Temperature Pressure (bar) Constr. rmsd 2.98697e+02 -3.76741e+01 1.98184e-04 DD step 9632499 load imb.: force 17.0% Step Time Lambda 9632500 192650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15534e+03 1.25024e+04 2.83865e+01 5.33981e+01 -9.07215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49176e+04 -1.54095e+04 -1.25309e+05 3.16951e+04 -9.36140e+04 Temperature Pressure (bar) Constr. rmsd 3.03179e+02 -1.40640e+02 2.04253e-04 DD step 9632999 load imb.: force 17.8% Step Time Lambda 9633000 192660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09124e+03 1.23376e+04 5.28289e+01 8.53642e+01 -9.12472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47822e+04 -1.53853e+04 -1.25848e+05 3.17910e+04 -9.40567e+04 Temperature Pressure (bar) Constr. rmsd 3.04096e+02 6.18489e+01 1.98785e-04 DD step 9633499 load imb.: force 20.8% Step Time Lambda 9633500 192670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98896e+03 1.23057e+04 4.15874e+01 6.70351e+01 -9.05179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46467e+04 -1.52274e+04 -1.24989e+05 3.10833e+04 -9.39052e+04 Temperature Pressure (bar) Constr. rmsd 2.97327e+02 -1.10469e+01 1.95548e-04 DD step 9633999 load imb.: force 21.8% Step Time Lambda 9634000 192680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13036e+03 1.22578e+04 3.18612e+01 7.45145e+01 -9.09187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48017e+04 -1.51732e+04 -1.25399e+05 3.17733e+04 -9.36257e+04 Temperature Pressure (bar) Constr. rmsd 3.03927e+02 -3.49114e+01 1.98266e-04 DD step 9634499 load imb.: force 19.5% Step Time Lambda 9634500 192690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06373e+03 1.22844e+04 3.63585e+01 5.95390e+01 -9.12035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50162e+04 -1.53131e+04 -1.26089e+05 3.19973e+04 -9.40915e+04 Temperature Pressure (bar) Constr. rmsd 3.06070e+02 3.42179e+01 2.01573e-04 DD step 9634999 load imb.: force 18.2% Step Time Lambda 9635000 192700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89354e+03 1.22750e+04 3.79539e+01 6.83675e+01 -9.11472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51265e+04 -1.53468e+04 -1.26346e+05 3.09957e+04 -9.53500e+04 Temperature Pressure (bar) Constr. rmsd 2.96489e+02 -3.87864e+01 2.03322e-04 DD step 9635499 load imb.: force 18.8% Step Time Lambda 9635500 192710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22294e+03 1.22257e+04 2.98701e+01 6.11966e+01 -9.10748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47991e+04 -1.53648e+04 -1.25699e+05 3.14832e+04 -9.42158e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 -1.59659e+01 1.87376e-04 DD step 9635999 load imb.: force 17.7% Step Time Lambda 9636000 192720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23334e+03 1.21847e+04 3.23365e+01 7.12796e+01 -9.14842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37711e+04 -1.52273e+04 -1.24961e+05 3.15170e+04 -9.34440e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 -4.50975e+01 2.10896e-04 DD step 9636499 load imb.: force 18.5% Step Time Lambda 9636500 192730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19914e+03 1.21247e+04 3.42128e+01 5.05236e+01 -9.09189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44284e+04 -1.51695e+04 -1.25108e+05 3.18619e+04 -9.32463e+04 Temperature Pressure (bar) Constr. rmsd 3.04775e+02 2.63127e+01 2.05651e-04 DD step 9636999 load imb.: force 19.9% Step Time Lambda 9637000 192740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00778e+03 1.20661e+04 2.88691e+01 5.59691e+01 -9.10782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42262e+04 -1.51801e+04 -1.25326e+05 3.18847e+04 -9.34410e+04 Temperature Pressure (bar) Constr. rmsd 3.04993e+02 4.45541e+01 1.91644e-04 DD step 9637499 load imb.: force 18.1% Step Time Lambda 9637500 192750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11316e+03 1.24450e+04 3.75144e+01 6.72655e+01 -9.14289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49547e+04 -1.51629e+04 -1.25884e+05 3.16753e+04 -9.42082e+04 Temperature Pressure (bar) Constr. rmsd 3.02990e+02 8.00699e+01 1.91782e-04 DD step 9637999 load imb.: force 20.5% Step Time Lambda 9638000 192760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94035e+03 1.22313e+04 2.63600e+01 6.62685e+01 -9.08139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43329e+04 -1.52081e+04 -1.25091e+05 3.11332e+04 -9.39575e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 -4.16461e+01 1.99538e-04 DD step 9638499 load imb.: force 19.6% Step Time Lambda 9638500 192770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05594e+03 1.23002e+04 4.25273e+01 5.49479e+01 -9.07881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48455e+04 -1.53376e+04 -1.25518e+05 3.12670e+04 -9.42507e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 1.27387e+01 1.95783e-04 DD step 9638999 load imb.: force 18.2% Step Time Lambda 9639000 192780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29593e+03 1.20962e+04 4.33167e+01 5.58075e+01 -9.08843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48007e+04 -1.53387e+04 -1.25532e+05 3.13035e+04 -9.42289e+04 Temperature Pressure (bar) Constr. rmsd 2.99434e+02 7.27507e+01 1.99187e-04 DD step 9639499 load imb.: force 21.1% Step Time Lambda 9639500 192790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94037e+03 1.22553e+04 2.12080e+01 5.10155e+01 -9.07434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48084e+04 -1.52490e+04 -1.25533e+05 3.14978e+04 -9.40351e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 1.50901e+01 1.92647e-04 DD step 9639999 load imb.: force 22.3% Step Time Lambda 9640000 192800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40660e+03 1.23987e+04 3.21016e+01 6.54736e+01 -9.17879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50560e+04 -1.54163e+04 -1.26357e+05 3.16209e+04 -9.47364e+04 Temperature Pressure (bar) Constr. rmsd 3.02469e+02 -2.12659e+01 1.88791e-04 DD step 9640499 load imb.: force 21.9% Step Time Lambda 9640500 192810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98103e+03 1.24714e+04 4.25112e+01 5.72252e+01 -9.11221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47438e+04 -1.51798e+04 -1.25494e+05 3.10770e+04 -9.44165e+04 Temperature Pressure (bar) Constr. rmsd 2.97267e+02 4.46528e+01 1.89501e-04 DD step 9640999 load imb.: force 17.3% Step Time Lambda 9641000 192820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97999e+03 1.21936e+04 2.64575e+01 6.42693e+01 -9.02742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51045e+04 -1.52377e+04 -1.25352e+05 3.10312e+04 -9.43209e+04 Temperature Pressure (bar) Constr. rmsd 2.96828e+02 1.40907e+01 1.93240e-04 DD step 9641499 load imb.: force 19.0% Step Time Lambda 9641500 192830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07291e+03 1.24657e+04 2.55812e+01 4.79284e+01 -9.15539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51680e+04 -1.53897e+04 -1.26500e+05 3.18080e+04 -9.46915e+04 Temperature Pressure (bar) Constr. rmsd 3.04259e+02 5.75030e+01 1.95714e-04 DD step 9641999 load imb.: force 22.9% Step Time Lambda 9642000 192840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08716e+03 1.22519e+04 3.57710e+01 7.54058e+01 -9.07030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51242e+04 -1.53127e+04 -1.25690e+05 3.13898e+04 -9.42998e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 2.94770e+01 1.93271e-04 DD step 9642499 load imb.: force 20.2% Step Time Lambda 9642500 192850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95634e+03 1.22783e+04 3.21182e+01 6.07057e+01 -9.11546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45818e+04 -1.51646e+04 -1.25574e+05 3.09010e+04 -9.46725e+04 Temperature Pressure (bar) Constr. rmsd 2.95583e+02 5.69427e+01 2.09396e-04 DD step 9642999 load imb.: force 17.0% Step Time Lambda 9643000 192860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88541e+03 1.24795e+04 3.60991e+01 6.25185e+01 -9.03351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56709e+04 -1.52287e+04 -1.25771e+05 3.11729e+04 -9.45983e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 7.57595e+00 1.90660e-04 DD step 9643499 load imb.: force 19.3% Step Time Lambda 9643500 192870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95676e+03 1.23301e+04 2.70634e+01 8.90220e+01 -9.09192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44879e+04 -1.52081e+04 -1.25212e+05 3.10912e+04 -9.41211e+04 Temperature Pressure (bar) Constr. rmsd 2.97403e+02 -2.25546e+01 1.78272e-04 DD step 9643999 load imb.: force 19.4% Step Time Lambda 9644000 192880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96904e+03 1.21550e+04 3.57341e+01 6.82914e+01 -9.06986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46434e+04 -1.51587e+04 -1.25273e+05 3.10857e+04 -9.41869e+04 Temperature Pressure (bar) Constr. rmsd 2.97350e+02 2.86690e+00 1.98090e-04 DD step 9644499 load imb.: force 18.2% Step Time Lambda 9644500 192890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29953e+03 1.25499e+04 5.08441e+01 4.74199e+01 -9.11293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49836e+04 -1.54559e+04 -1.25621e+05 3.13858e+04 -9.42353e+04 Temperature Pressure (bar) Constr. rmsd 3.00220e+02 -3.13516e+01 1.99769e-04 DD step 9644999 load imb.: force 19.0% Step Time Lambda 9645000 192900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07685e+03 1.22837e+04 2.30563e+01 6.04767e+01 -9.12707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47117e+04 -1.52804e+04 -1.25819e+05 3.17624e+04 -9.40562e+04 Temperature Pressure (bar) Constr. rmsd 3.03823e+02 6.00455e+01 1.97711e-04 DD step 9645499 load imb.: force 18.9% Step Time Lambda 9645500 192910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20051e+03 1.24026e+04 2.78594e+01 8.85979e+01 -9.09430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51738e+04 -1.54278e+04 -1.25825e+05 3.13392e+04 -9.44859e+04 Temperature Pressure (bar) Constr. rmsd 2.99774e+02 -4.64478e+01 1.90442e-04 DD step 9645999 load imb.: force 20.8% Step Time Lambda 9646000 192920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99553e+03 1.23982e+04 2.24398e+01 7.14716e+01 -9.07224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50533e+04 -1.52970e+04 -1.25585e+05 3.15198e+04 -9.40654e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 9.12993e+01 2.03090e-04 DD step 9646499 load imb.: force 16.9% Step Time Lambda 9646500 192930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12318e+03 1.23688e+04 2.33016e+01 7.21313e+01 -9.15810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48184e+04 -1.53141e+04 -1.26126e+05 3.13576e+04 -9.47685e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 3.54880e+01 1.93458e-04 DD step 9646999 load imb.: force 18.1% Step Time Lambda 9647000 192940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96417e+03 1.21425e+04 3.63284e+01 5.78688e+01 -9.10390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45889e+04 -1.50645e+04 -1.25492e+05 3.13246e+04 -9.41670e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 -5.49623e+01 1.89145e-04 DD step 9647499 load imb.: force 18.6% Step Time Lambda 9647500 192950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95696e+03 1.22628e+04 4.16680e+01 6.48335e+01 -9.13221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42860e+04 -1.52138e+04 -1.25496e+05 3.13565e+04 -9.41392e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 5.36248e+01 1.86082e-04 DD step 9647999 load imb.: force 21.4% Step Time Lambda 9648000 192960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09131e+03 1.21828e+04 3.04760e+01 4.57152e+01 -9.11467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41099e+04 -1.51854e+04 -1.25092e+05 3.11303e+04 -9.39615e+04 Temperature Pressure (bar) Constr. rmsd 2.97776e+02 -1.36244e+01 1.91307e-04 DD step 9648499 load imb.: force 17.4% Step Time Lambda 9648500 192970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14182e+03 1.22009e+04 4.02534e+01 5.43514e+01 -9.12312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41978e+04 -1.51828e+04 -1.25174e+05 3.10253e+04 -9.41491e+04 Temperature Pressure (bar) Constr. rmsd 2.96772e+02 -2.05301e+00 1.89927e-04 DD step 9648999 load imb.: force 19.6% Step Time Lambda 9649000 192980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10380e+03 1.23584e+04 2.60239e+01 8.18188e+01 -9.16338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48874e+04 -1.54509e+04 -1.26402e+05 3.19916e+04 -9.44105e+04 Temperature Pressure (bar) Constr. rmsd 3.06015e+02 1.93511e+01 1.98133e-04 DD step 9649499 load imb.: force 18.5% Step Time Lambda 9649500 192990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95247e+03 1.23366e+04 2.98119e+01 4.13282e+01 -9.09122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47118e+04 -1.53298e+04 -1.25594e+05 3.08252e+04 -9.47684e+04 Temperature Pressure (bar) Constr. rmsd 2.94858e+02 -3.69213e+01 1.89908e-04 DD step 9649999 load imb.: force 19.3% Step Time Lambda 9650000 193000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05957e+03 1.24575e+04 1.93990e+01 8.55879e+01 -9.10095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51631e+04 -1.53863e+04 -1.25937e+05 3.14777e+04 -9.44591e+04 Temperature Pressure (bar) Constr. rmsd 3.01099e+02 1.18699e+02 1.97020e-04 DD step 9650499 load imb.: force 17.1% Step Time Lambda 9650500 193010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19190e+03 1.23552e+04 3.07960e+01 5.49246e+01 -9.10468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49497e+04 -1.54014e+04 -1.25765e+05 3.14384e+04 -9.43266e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 6.37020e+01 1.89943e-04 DD step 9650999 load imb.: force 16.9% Step Time Lambda 9651000 193020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97484e+03 1.20861e+04 2.58906e+01 7.41338e+01 -9.11664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46781e+04 -1.51489e+04 -1.25832e+05 3.14066e+04 -9.44258e+04 Temperature Pressure (bar) Constr. rmsd 3.00419e+02 -4.04171e+01 1.92364e-04 DD step 9651499 load imb.: force 19.6% Step Time Lambda 9651500 193030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17238e+03 1.24243e+04 3.16694e+01 6.67650e+01 -9.18024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47687e+04 -1.52506e+04 -1.26127e+05 3.15855e+04 -9.45411e+04 Temperature Pressure (bar) Constr. rmsd 3.02130e+02 2.64892e+01 2.05538e-04 DD step 9651999 load imb.: force 16.2% Step Time Lambda 9652000 193040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14447e+03 1.24337e+04 3.16680e+01 9.21634e+01 -9.14037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44548e+04 -1.53216e+04 -1.25478e+05 3.15154e+04 -9.39628e+04 Temperature Pressure (bar) Constr. rmsd 3.01461e+02 -1.07689e+02 1.93816e-04 DD step 9652499 load imb.: force 22.8% Step Time Lambda 9652500 193050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30968e+03 1.20725e+04 4.07499e+01 8.12789e+01 -9.11743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43689e+04 -1.52617e+04 -1.25301e+05 3.13630e+04 -9.39378e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 7.63934e+00 1.90191e-04 DD step 9652999 load imb.: force 19.3% Step Time Lambda 9653000 193060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97165e+03 1.23874e+04 3.64910e+01 4.75008e+01 -9.16827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48650e+04 -1.52981e+04 -1.26403e+05 3.10124e+04 -9.53905e+04 Temperature Pressure (bar) Constr. rmsd 2.96648e+02 3.37717e+01 2.05421e-04 DD step 9653499 load imb.: force 21.4% Step Time Lambda 9653500 193070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19041e+03 1.22908e+04 3.18362e+01 7.10452e+01 -9.04291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48421e+04 -1.54231e+04 -1.25110e+05 3.12322e+04 -9.38779e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 9.35664e+01 1.93750e-04 DD step 9653999 load imb.: force 18.2% Step Time Lambda 9654000 193080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27323e+03 1.21856e+04 5.06586e+01 5.96968e+01 -9.14674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45222e+04 -1.53498e+04 -1.25770e+05 3.12843e+04 -9.44859e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 -1.00375e+01 1.91248e-04 DD step 9654499 load imb.: force 20.0% Step Time Lambda 9654500 193090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04857e+03 1.21512e+04 4.01961e+01 5.44208e+01 -9.09724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49782e+04 -1.53379e+04 -1.25994e+05 3.10334e+04 -9.49607e+04 Temperature Pressure (bar) Constr. rmsd 2.96850e+02 -8.27045e+00 1.96416e-04 DD step 9654999 load imb.: force 20.4% Step Time Lambda 9655000 193100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96660e+03 1.22400e+04 3.97809e+01 5.31241e+01 -9.06669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50267e+04 -1.52464e+04 -1.25640e+05 3.15355e+04 -9.41050e+04 Temperature Pressure (bar) Constr. rmsd 3.01652e+02 -8.72919e-01 2.06765e-04 DD step 9655499 load imb.: force 20.7% Step Time Lambda 9655500 193110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01747e+03 1.23156e+04 4.26012e+01 5.44732e+01 -9.13781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48897e+04 -1.52500e+04 -1.26088e+05 3.17525e+04 -9.43352e+04 Temperature Pressure (bar) Constr. rmsd 3.03728e+02 -4.58036e+01 1.97814e-04 DD step 9655999 load imb.: force 21.4% Step Time Lambda 9656000 193120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28502e+03 1.24932e+04 4.03651e+01 7.23996e+01 -9.12613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48070e+04 -1.54059e+04 -1.25583e+05 3.15056e+04 -9.40776e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 -5.05778e+01 1.91976e-04 DD step 9656499 load imb.: force 19.5% Step Time Lambda 9656500 193130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21335e+03 1.22775e+04 3.33336e+01 5.43490e+01 -9.12121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45631e+04 -1.53807e+04 -1.25577e+05 3.17368e+04 -9.38405e+04 Temperature Pressure (bar) Constr. rmsd 3.03578e+02 -5.22329e+01 1.95364e-04 DD step 9656999 load imb.: force 18.8% Step Time Lambda 9657000 193140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11833e+03 1.20631e+04 2.64393e+01 5.43159e+01 -9.10069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46093e+04 -1.52423e+04 -1.25596e+05 3.17169e+04 -9.38794e+04 Temperature Pressure (bar) Constr. rmsd 3.03388e+02 -3.01332e+01 1.84170e-04 DD step 9657499 load imb.: force 20.2% Step Time Lambda 9657500 193150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17589e+03 1.23593e+04 4.84812e+01 5.29928e+01 -9.12806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42885e+04 -1.51996e+04 -1.25132e+05 3.09322e+04 -9.41997e+04 Temperature Pressure (bar) Constr. rmsd 2.95882e+02 -1.00815e+02 2.11362e-04 DD step 9657999 load imb.: force 15.8% Step Time Lambda 9658000 193160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38614e+03 1.24401e+04 2.99259e+01 5.78294e+01 -9.10868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51853e+04 -1.53853e+04 -1.25743e+05 3.19214e+04 -9.38221e+04 Temperature Pressure (bar) Constr. rmsd 3.05343e+02 -1.92093e+01 2.05734e-04 DD step 9658499 load imb.: force 21.4% Step Time Lambda 9658500 193170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09968e+03 1.23607e+04 2.94322e+01 8.72891e+01 -9.10540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49029e+04 -1.52321e+04 -1.25612e+05 3.11315e+04 -9.44805e+04 Temperature Pressure (bar) Constr. rmsd 2.97788e+02 1.10082e+01 1.93053e-04 DD step 9658999 load imb.: force 20.3% Step Time Lambda 9659000 193180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31218e+03 1.24879e+04 3.79067e+01 4.73533e+01 -9.15548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51921e+04 -1.54665e+04 -1.26328e+05 3.13284e+04 -9.49997e+04 Temperature Pressure (bar) Constr. rmsd 2.99671e+02 3.47370e+01 2.02245e-04 DD step 9659499 load imb.: force 21.3% Step Time Lambda 9659500 193190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06539e+03 1.23504e+04 3.08693e+01 7.51067e+01 -9.12563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47905e+04 -1.52788e+04 -1.25804e+05 3.10217e+04 -9.47821e+04 Temperature Pressure (bar) Constr. rmsd 2.96738e+02 8.15679e+01 1.98371e-04 DD step 9659999 load imb.: force 18.5% Step Time Lambda 9660000 193200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94142e+03 1.21041e+04 3.61505e+01 5.35169e+01 -9.08861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40688e+04 -1.51557e+04 -1.24975e+05 3.11519e+04 -9.38234e+04 Temperature Pressure (bar) Constr. rmsd 2.97983e+02 2.88138e+01 1.91926e-04 DD step 9660499 load imb.: force 18.8% Step Time Lambda 9660500 193210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19863e+03 1.22830e+04 5.46653e+01 6.03020e+01 -9.13406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47641e+04 -1.52428e+04 -1.25751e+05 3.16061e+04 -9.41447e+04 Temperature Pressure (bar) Constr. rmsd 3.02328e+02 1.09910e+01 1.94343e-04 DD step 9660999 load imb.: force 20.7% Step Time Lambda 9661000 193220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14078e+03 1.22884e+04 4.53148e+01 5.56747e+01 -9.17855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44995e+04 -1.53944e+04 -1.26149e+05 3.09705e+04 -9.51787e+04 Temperature Pressure (bar) Constr. rmsd 2.96248e+02 -8.16586e+01 1.77628e-04 DD step 9661499 load imb.: force 19.4% Step Time Lambda 9661500 193230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96364e+03 1.24977e+04 4.17216e+01 6.31909e+01 -9.07727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49410e+04 -1.53315e+04 -1.25479e+05 3.13732e+04 -9.41057e+04 Temperature Pressure (bar) Constr. rmsd 3.00100e+02 -3.11987e+01 1.90877e-04 DD step 9661999 load imb.: force 22.1% Step Time Lambda 9662000 193240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18638e+03 1.20539e+04 3.27276e+01 5.81487e+01 -9.14772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44399e+04 -1.52493e+04 -1.25835e+05 3.13159e+04 -9.45194e+04 Temperature Pressure (bar) Constr. rmsd 2.99551e+02 -9.04443e+01 1.89957e-04 DD step 9662499 load imb.: force 21.9% Step Time Lambda 9662500 193250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24130e+03 1.24440e+04 5.88951e+01 7.27397e+01 -9.15041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51328e+04 -1.53741e+04 -1.26194e+05 3.13460e+04 -9.48480e+04 Temperature Pressure (bar) Constr. rmsd 2.99840e+02 -1.98920e+01 2.06210e-04 DD step 9662999 load imb.: force 19.7% Step Time Lambda 9663000 193260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24761e+03 1.22287e+04 2.75052e+01 5.33709e+01 -9.14086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50765e+04 -1.54027e+04 -1.26331e+05 3.14667e+04 -9.48639e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 1.00538e+02 1.95562e-04 DD step 9663499 load imb.: force 20.3% Step Time Lambda 9663500 193270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95371e+03 1.21962e+04 4.41586e+01 5.37939e+01 -9.13856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41623e+04 -1.50938e+04 -1.25394e+05 3.13350e+04 -9.40589e+04 Temperature Pressure (bar) Constr. rmsd 2.99735e+02 -2.14911e+01 1.98581e-04 DD step 9663999 load imb.: force 19.5% Step Time Lambda 9664000 193280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81212e+03 1.21334e+04 3.51334e+01 6.79356e+01 -9.08349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47905e+04 -1.52385e+04 -1.25815e+05 3.09881e+04 -9.48273e+04 Temperature Pressure (bar) Constr. rmsd 2.96416e+02 9.13394e+01 1.95635e-04 DD step 9664499 load imb.: force 22.1% Step Time Lambda 9664500 193290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02315e+03 1.22143e+04 2.60963e+01 5.38076e+01 -9.06858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55354e+04 -1.53521e+04 -1.26256e+05 3.16953e+04 -9.45606e+04 Temperature Pressure (bar) Constr. rmsd 3.03181e+02 9.13406e+01 1.99516e-04 DD step 9664999 load imb.: force 20.9% Step Time Lambda 9665000 193300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16311e+03 1.23999e+04 3.59910e+01 5.45593e+01 -9.13523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48064e+04 -1.53745e+04 -1.25880e+05 3.09018e+04 -9.49779e+04 Temperature Pressure (bar) Constr. rmsd 2.95591e+02 -8.57718e+01 1.85445e-04 DD step 9665499 load imb.: force 21.9% Step Time Lambda 9665500 193310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02076e+03 1.22431e+04 4.03012e+01 6.70923e+01 -9.12761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49811e+04 -1.52305e+04 -1.26116e+05 3.16646e+04 -9.44519e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 8.32851e+01 1.97669e-04 DD step 9665999 load imb.: force 18.1% Step Time Lambda 9666000 193320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95172e+03 1.21595e+04 3.79796e+01 7.56533e+01 -9.11670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49165e+04 -1.52165e+04 -1.26075e+05 3.18305e+04 -9.42446e+04 Temperature Pressure (bar) Constr. rmsd 3.04474e+02 -1.17253e+00 2.02592e-04 DD step 9666499 load imb.: force 18.6% Step Time Lambda 9666500 193330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19466e+03 1.23120e+04 3.11844e+01 5.14847e+01 -9.09795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44436e+04 -1.53176e+04 -1.25151e+05 3.14892e+04 -9.36622e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 -3.82061e+01 2.08835e-04 DD step 9666999 load imb.: force 20.0% Step Time Lambda 9667000 193340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99837e+03 1.22276e+04 3.13146e+01 8.17703e+01 -9.08868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51121e+04 -1.53012e+04 -1.25961e+05 3.10154e+04 -9.49457e+04 Temperature Pressure (bar) Constr. rmsd 2.96677e+02 -6.16891e+01 1.98543e-04 DD step 9667499 load imb.: force 20.3% Step Time Lambda 9667500 193350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89750e+03 1.22904e+04 3.06866e+01 6.70718e+01 -9.07716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50446e+04 -1.53324e+04 -1.25863e+05 3.15570e+04 -9.43059e+04 Temperature Pressure (bar) Constr. rmsd 3.01858e+02 -4.17795e+01 2.00931e-04 DD step 9667999 load imb.: force 22.4% Step Time Lambda 9668000 193360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15049e+03 1.20277e+04 4.79246e+01 4.53333e+01 -9.07506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47506e+04 -1.52079e+04 -1.25438e+05 3.09238e+04 -9.45138e+04 Temperature Pressure (bar) Constr. rmsd 2.95802e+02 7.63951e+01 1.90786e-04 DD step 9668499 load imb.: force 17.0% Step Time Lambda 9668500 193370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90706e+03 1.23437e+04 3.38793e+01 5.42803e+01 -9.05494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48505e+04 -1.52823e+04 -1.25343e+05 3.16065e+04 -9.37367e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 7.48551e+01 1.99791e-04 DD step 9668999 load imb.: force 19.8% Step Time Lambda 9669000 193380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94938e+03 1.23638e+04 1.88255e+01 6.16515e+01 -9.09432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51253e+04 -1.51906e+04 -1.25865e+05 3.19270e+04 -9.39384e+04 Temperature Pressure (bar) Constr. rmsd 3.05397e+02 -9.42463e+01 1.98698e-04 DD step 9669499 load imb.: force 22.3% Step Time Lambda 9669500 193390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02441e+03 1.24014e+04 3.24099e+01 5.94992e+01 -9.04736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48749e+04 -1.52181e+04 -1.25049e+05 3.13569e+04 -9.36920e+04 Temperature Pressure (bar) Constr. rmsd 2.99944e+02 -1.18681e+02 2.00210e-04 DD step 9669999 load imb.: force 18.1% Step Time Lambda 9670000 193400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97550e+03 1.21553e+04 3.87663e+01 3.33769e+01 -9.14375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46705e+04 -1.52180e+04 -1.26123e+05 3.18289e+04 -9.42943e+04 Temperature Pressure (bar) Constr. rmsd 3.04459e+02 8.14258e+00 2.02252e-04 DD step 9670499 load imb.: force 19.7% Step Time Lambda 9670500 193410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16021e+03 1.23891e+04 3.95943e+01 5.91237e+01 -9.08038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49093e+04 -1.54538e+04 -1.25519e+05 3.16359e+04 -9.38830e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 7.91512e+01 1.97340e-04 DD step 9670999 load imb.: force 18.0% Step Time Lambda 9671000 193420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08201e+03 1.22007e+04 4.14578e+01 6.78158e+01 -9.11935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46481e+04 -1.52389e+04 -1.25689e+05 3.19500e+04 -9.37385e+04 Temperature Pressure (bar) Constr. rmsd 3.05618e+02 6.17845e+01 1.95604e-04 DD step 9671499 load imb.: force 18.3% Step Time Lambda 9671500 193430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12593e+03 1.24559e+04 4.01324e+01 4.00176e+01 -9.11795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47194e+04 -1.52993e+04 -1.25536e+05 3.14266e+04 -9.41097e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 2.31304e+00 2.07165e-04 DD step 9671999 load imb.: force 20.2% Step Time Lambda 9672000 193440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07541e+03 1.23451e+04 2.47956e+01 6.51343e+01 -9.13685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49105e+04 -1.52808e+04 -1.26049e+05 3.12284e+04 -9.48209e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 1.41771e+01 1.88126e-04 DD step 9672499 load imb.: force 19.7% Step Time Lambda 9672500 193450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06356e+03 1.23158e+04 3.51657e+01 7.53100e+01 -9.12093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47244e+04 -1.52323e+04 -1.25676e+05 3.21096e+04 -9.35665e+04 Temperature Pressure (bar) Constr. rmsd 3.07144e+02 6.74652e+00 2.00707e-04 DD step 9672999 load imb.: force 23.2% Step Time Lambda 9673000 193460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11189e+03 1.22924e+04 3.19555e+01 6.70227e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48117e+04 -1.53843e+04 -1.25779e+05 3.15127e+04 -9.42662e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 2.39601e+01 2.11857e-04 DD step 9673499 load imb.: force 19.1% Step Time Lambda 9673500 193470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99374e+03 1.22766e+04 2.88223e+01 7.01241e+01 -9.14054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51344e+04 -1.53272e+04 -1.26498e+05 3.12969e+04 -9.52009e+04 Temperature Pressure (bar) Constr. rmsd 2.99371e+02 -4.52020e+01 1.95439e-04 DD step 9673999 load imb.: force 19.3% Step Time Lambda 9674000 193480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18947e+03 1.22204e+04 2.65828e+01 6.10185e+01 -9.11668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45474e+04 -1.52564e+04 -1.25473e+05 3.14530e+04 -9.40201e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 4.71456e+01 1.93124e-04 DD step 9674499 load imb.: force 19.9% Step Time Lambda 9674500 193490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20690e+03 1.24731e+04 3.39304e+01 6.21951e+01 -9.13176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48986e+04 -1.54111e+04 -1.25851e+05 3.11920e+04 -9.46592e+04 Temperature Pressure (bar) Constr. rmsd 2.98367e+02 -6.50806e+01 2.16304e-04 DD step 9674999 load imb.: force 19.9% Step Time Lambda 9675000 193500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21018e+03 1.23742e+04 4.26249e+01 4.59606e+01 -9.14461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53925e+04 -1.52966e+04 -1.26462e+05 3.15170e+04 -9.49452e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 -8.04034e+01 2.03049e-04 DD step 9675499 load imb.: force 19.7% Step Time Lambda 9675500 193510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98887e+03 1.22018e+04 5.64124e+01 5.80747e+01 -9.09101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47541e+04 -1.51896e+04 -1.25549e+05 3.14596e+04 -9.40890e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 2.42233e+01 1.98253e-04 DD step 9675999 load imb.: force 22.5% Step Time Lambda 9676000 193520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09365e+03 1.21839e+04 4.27193e+01 4.10088e+01 -9.15280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46403e+04 -1.52788e+04 -1.26086e+05 3.12454e+04 -9.48405e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 4.13156e+01 1.94929e-04 DD step 9676499 load imb.: force 21.5% Step Time Lambda 9676500 193530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21442e+03 1.22711e+04 3.67529e+01 5.43679e+01 -9.12583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49018e+04 -1.53035e+04 -1.25887e+05 3.09582e+04 -9.49288e+04 Temperature Pressure (bar) Constr. rmsd 2.96130e+02 -7.51430e+00 1.92967e-04 DD step 9676999 load imb.: force 20.7% Step Time Lambda 9677000 193540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14653e+03 1.24822e+04 3.37106e+01 5.24055e+01 -9.06428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51225e+04 -1.53185e+04 -1.25369e+05 3.17329e+04 -9.36360e+04 Temperature Pressure (bar) Constr. rmsd 3.03541e+02 -8.85944e+01 2.07473e-04 DD step 9677499 load imb.: force 21.3% Step Time Lambda 9677500 193550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15511e+03 1.22236e+04 3.28448e+01 6.86827e+01 -9.15299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51466e+04 -1.53445e+04 -1.26541e+05 3.09377e+04 -9.56032e+04 Temperature Pressure (bar) Constr. rmsd 2.95934e+02 4.41492e+01 1.96863e-04 DD step 9677999 load imb.: force 18.1% Step Time Lambda 9678000 193560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10628e+03 1.24697e+04 2.15229e+01 6.87980e+01 -9.10756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51724e+04 -1.53210e+04 -1.25903e+05 3.09273e+04 -9.49755e+04 Temperature Pressure (bar) Constr. rmsd 2.95834e+02 -4.19396e+01 1.88516e-04 DD step 9678499 load imb.: force 20.3% Step Time Lambda 9678500 193570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92654e+03 1.24906e+04 3.98637e+01 7.38210e+01 -9.07754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51549e+04 -1.53243e+04 -1.25724e+05 3.11971e+04 -9.45267e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 2.78999e+01 1.89930e-04 DD step 9678999 load imb.: force 18.8% Step Time Lambda 9679000 193580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92381e+03 1.23170e+04 3.88811e+01 5.40199e+01 -9.15975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49299e+04 -1.53476e+04 -1.26541e+05 3.12009e+04 -9.53403e+04 Temperature Pressure (bar) Constr. rmsd 2.98452e+02 4.07415e+01 2.10070e-04 DD step 9679499 load imb.: force 21.6% Step Time Lambda 9679500 193590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95285e+03 1.24042e+04 3.68155e+01 7.78017e+01 -9.05852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52429e+04 -1.54969e+04 -1.25853e+05 3.14979e+04 -9.43554e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 1.04050e+02 1.96502e-04 DD step 9679999 load imb.: force 19.9% Step Time Lambda 9680000 193600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12003e+03 1.22350e+04 2.70587e+01 5.49984e+01 -9.11678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41584e+04 -1.52930e+04 -1.25182e+05 3.11715e+04 -9.40106e+04 Temperature Pressure (bar) Constr. rmsd 2.98171e+02 -1.21078e+01 1.95615e-04 DD step 9680499 load imb.: force 18.8% Step Time Lambda 9680500 193610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21289e+03 1.22639e+04 3.51761e+01 6.49672e+01 -9.15041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51753e+04 -1.51980e+04 -1.26300e+05 3.16118e+04 -9.46887e+04 Temperature Pressure (bar) Constr. rmsd 3.02382e+02 -8.29458e+01 2.03069e-04 DD step 9680999 load imb.: force 22.8% Step Time Lambda 9681000 193620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07426e+03 1.22606e+04 3.09301e+01 6.64191e+01 -9.06422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47292e+04 -1.52276e+04 -1.25167e+05 3.10236e+04 -9.41431e+04 Temperature Pressure (bar) Constr. rmsd 2.96756e+02 -9.70028e+01 1.96073e-04 DD step 9681499 load imb.: force 18.6% Step Time Lambda 9681500 193630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99272e+03 1.24029e+04 1.78820e+01 5.41786e+01 -9.12995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45815e+04 -1.51885e+04 -1.25602e+05 3.09741e+04 -9.46277e+04 Temperature Pressure (bar) Constr. rmsd 2.96282e+02 -4.75890e+01 1.91653e-04 DD step 9681999 load imb.: force 16.3% Step Time Lambda 9682000 193640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08127e+03 1.21677e+04 2.24537e+01 5.75459e+01 -9.10178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50218e+04 -1.52474e+04 -1.25958e+05 3.15124e+04 -9.44456e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 -8.71584e+00 1.91950e-04 DD step 9682499 load imb.: force 19.3% Step Time Lambda 9682500 193650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93460e+03 1.21865e+04 3.45985e+01 5.14142e+01 -9.12602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43373e+04 -1.52253e+04 -1.25616e+05 3.12742e+04 -9.43414e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 -5.16168e+00 1.91168e-04 DD step 9682999 load imb.: force 20.4% Step Time Lambda 9683000 193660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06061e+03 1.22577e+04 4.60087e+01 5.81044e+01 -9.08364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49948e+04 -1.52562e+04 -1.25665e+05 3.13402e+04 -9.43247e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 3.52692e+01 1.97581e-04 DD step 9683499 load imb.: force 19.6% Step Time Lambda 9683500 193670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11993e+03 1.23110e+04 2.55523e+01 7.64291e+01 -9.09065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56487e+04 -1.53355e+04 -1.26358e+05 3.15862e+04 -9.47716e+04 Temperature Pressure (bar) Constr. rmsd 3.02137e+02 -7.84588e+01 1.92033e-04 DD step 9683999 load imb.: force 18.2% Step Time Lambda 9684000 193680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14470e+03 1.22051e+04 2.38134e+01 6.66779e+01 -9.08272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54616e+04 -1.53051e+04 -1.26154e+05 3.10956e+04 -9.50581e+04 Temperature Pressure (bar) Constr. rmsd 2.97444e+02 1.12218e+01 1.94892e-04 DD step 9684499 load imb.: force 19.4% Step Time Lambda 9684500 193690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12259e+03 1.22195e+04 4.73081e+01 6.13584e+01 -9.13172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44523e+04 -1.52851e+04 -1.25604e+05 3.15865e+04 -9.40174e+04 Temperature Pressure (bar) Constr. rmsd 3.02140e+02 -8.03455e+01 1.94174e-04 DD step 9684999 load imb.: force 18.6% Step Time Lambda 9685000 193700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09995e+03 1.22903e+04 3.35966e+01 5.84264e+01 -9.11366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46677e+04 -1.54254e+04 -1.25747e+05 3.11607e+04 -9.45867e+04 Temperature Pressure (bar) Constr. rmsd 2.98067e+02 -7.52620e+01 1.95519e-04 DD step 9685499 load imb.: force 16.5% Step Time Lambda 9685500 193710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98311e+03 1.22559e+04 3.35452e+01 4.33939e+01 -9.09278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51645e+04 -1.51902e+04 -1.25967e+05 3.16907e+04 -9.42759e+04 Temperature Pressure (bar) Constr. rmsd 3.03137e+02 5.32865e+01 1.99773e-04 DD step 9685999 load imb.: force 17.6% Step Time Lambda 9686000 193720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15180e+03 1.20223e+04 2.40208e+01 5.27276e+01 -9.13289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47211e+04 -1.52106e+04 -1.26010e+05 3.09613e+04 -9.50485e+04 Temperature Pressure (bar) Constr. rmsd 2.96160e+02 1.25675e+01 1.84144e-04 DD step 9686499 load imb.: force 19.5% Step Time Lambda 9686500 193730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03552e+03 1.24169e+04 1.78654e+01 6.04027e+01 -9.07116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51038e+04 -1.53359e+04 -1.25621e+05 3.16087e+04 -9.40119e+04 Temperature Pressure (bar) Constr. rmsd 3.02353e+02 2.37534e+01 1.98802e-04 DD step 9686999 load imb.: force 19.7% Step Time Lambda 9687000 193740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07943e+03 1.23430e+04 3.10930e+01 5.82982e+01 -9.08584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52052e+04 -1.52285e+04 -1.25780e+05 3.08933e+04 -9.48870e+04 Temperature Pressure (bar) Constr. rmsd 2.95510e+02 2.52171e+01 1.96477e-04 DD step 9687499 load imb.: force 21.6% Step Time Lambda 9687500 193750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18076e+03 1.22994e+04 3.73929e+01 6.17712e+01 -9.13441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43699e+04 -1.53135e+04 -1.25448e+05 3.13657e+04 -9.40825e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 -5.64185e+01 1.95072e-04 DD step 9687999 load imb.: force 17.6% Step Time Lambda 9688000 193760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02333e+03 1.23629e+04 3.84995e+01 5.93132e+01 -9.14959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49796e+04 -1.52832e+04 -1.26275e+05 3.15455e+04 -9.47292e+04 Temperature Pressure (bar) Constr. rmsd 3.01748e+02 -1.74223e+01 1.99400e-04 DD step 9688499 load imb.: force 18.8% Step Time Lambda 9688500 193770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95553e+03 1.22566e+04 2.03594e+01 6.76797e+01 -9.09587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51323e+04 -1.52859e+04 -1.26077e+05 3.17121e+04 -9.43645e+04 Temperature Pressure (bar) Constr. rmsd 3.03342e+02 1.88057e+01 1.99982e-04 DD step 9688999 load imb.: force 18.3% Step Time Lambda 9689000 193780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19150e+03 1.23739e+04 3.76666e+01 8.98013e+01 -9.10413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50121e+04 -1.53596e+04 -1.25720e+05 3.09401e+04 -9.47800e+04 Temperature Pressure (bar) Constr. rmsd 2.95957e+02 1.26401e+02 1.93831e-04 DD step 9689499 load imb.: force 17.6% Step Time Lambda 9689500 193790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01629e+03 1.20282e+04 2.35205e+01 5.46576e+01 -9.10950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44336e+04 -1.51829e+04 -1.25589e+05 3.14950e+04 -9.40938e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 4.51414e+00 2.02430e-04 DD step 9689999 load imb.: force 18.6% Step Time Lambda 9690000 193800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04179e+03 1.21897e+04 2.55631e+01 6.03367e+01 -9.10553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47286e+04 -1.52732e+04 -1.25740e+05 3.14056e+04 -9.43341e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 -7.11103e+01 1.97159e-04 DD step 9690499 load imb.: force 19.4% Step Time Lambda 9690500 193810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14100e+03 1.23125e+04 4.58891e+01 5.38903e+01 -9.10318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51839e+04 -1.53830e+04 -1.26045e+05 3.13699e+04 -9.46756e+04 Temperature Pressure (bar) Constr. rmsd 3.00068e+02 -4.68702e-01 1.92341e-04 DD step 9690999 load imb.: force 19.4% Step Time Lambda 9691000 193820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08745e+03 1.22515e+04 3.48191e+01 4.57833e+01 -9.15003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44771e+04 -1.51110e+04 -1.25669e+05 3.14566e+04 -9.42124e+04 Temperature Pressure (bar) Constr. rmsd 3.00898e+02 -1.05427e+02 1.84187e-04 DD step 9691499 load imb.: force 18.9% Step Time Lambda 9691500 193830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17730e+03 1.21602e+04 2.75320e+01 4.00809e+01 -9.11970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45669e+04 -1.51916e+04 -1.25550e+05 3.12295e+04 -9.43209e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 -6.19106e+01 1.96367e-04 DD step 9691999 load imb.: force 21.4% Step Time Lambda 9692000 193840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05678e+03 1.21023e+04 2.97142e+01 5.11480e+01 -9.17263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44606e+04 -1.52153e+04 -1.26162e+05 3.13804e+04 -9.47819e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 6.34754e+01 1.97771e-04 DD step 9692499 load imb.: force 19.9% Step Time Lambda 9692500 193850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06501e+03 1.22011e+04 3.88502e+01 4.79196e+01 -9.10345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44923e+04 -1.51833e+04 -1.25357e+05 3.15498e+04 -9.38074e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 -8.51670e+01 2.05608e-04 DD step 9692999 load imb.: force 20.4% Step Time Lambda 9693000 193860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82401e+03 1.21733e+04 2.25679e+01 7.51916e+01 -9.05157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43639e+04 -1.50980e+04 -1.24883e+05 3.08307e+04 -9.40518e+04 Temperature Pressure (bar) Constr. rmsd 2.94911e+02 4.08822e+01 1.86349e-04 DD step 9693499 load imb.: force 22.8% Step Time Lambda 9693500 193870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90633e+03 1.22299e+04 2.55603e+01 5.47751e+01 -9.08568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48641e+04 -1.52161e+04 -1.25720e+05 3.19467e+04 -9.37738e+04 Temperature Pressure (bar) Constr. rmsd 3.05585e+02 4.67140e+01 2.00245e-04 DD step 9693999 load imb.: force 18.5% Step Time Lambda 9694000 193880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08405e+03 1.23093e+04 1.70955e+01 5.84203e+01 -9.10769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48688e+04 -1.52966e+04 -1.25773e+05 3.18640e+04 -9.39094e+04 Temperature Pressure (bar) Constr. rmsd 3.04795e+02 -3.97858e+00 1.99069e-04 DD step 9694499 load imb.: force 17.7% Step Time Lambda 9694500 193890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01421e+03 1.21542e+04 4.49627e+01 6.92004e+01 -9.09335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48172e+04 -1.51661e+04 -1.25634e+05 3.13405e+04 -9.42937e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 7.14645e+01 2.01834e-04 DD step 9694999 load imb.: force 17.8% Step Time Lambda 9695000 193900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32347e+03 1.21548e+04 1.32891e+01 5.82265e+01 -9.11813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49403e+04 -1.52391e+04 -1.25811e+05 3.20693e+04 -9.37416e+04 Temperature Pressure (bar) Constr. rmsd 3.06758e+02 9.29408e+00 2.02028e-04 DD step 9695499 load imb.: force 18.5% Step Time Lambda 9695500 193910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90458e+03 1.22408e+04 2.85007e+01 6.82786e+01 -9.05484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48360e+04 -1.52020e+04 -1.25344e+05 3.12025e+04 -9.41417e+04 Temperature Pressure (bar) Constr. rmsd 2.98467e+02 -1.46682e+00 1.88014e-04 DD step 9695999 load imb.: force 18.4% Step Time Lambda 9696000 193920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17098e+03 1.23962e+04 4.32722e+01 5.77333e+01 -9.05920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51630e+04 -1.53923e+04 -1.25479e+05 3.18458e+04 -9.36332e+04 Temperature Pressure (bar) Constr. rmsd 3.04621e+02 -3.63223e+01 2.00142e-04 DD step 9696499 load imb.: force 20.4% Step Time Lambda 9696500 193930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22009e+03 1.22970e+04 3.34672e+01 7.60073e+01 -9.13641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48891e+04 -1.53077e+04 -1.25934e+05 3.17265e+04 -9.42079e+04 Temperature Pressure (bar) Constr. rmsd 3.03479e+02 -8.43997e-01 1.96391e-04 DD step 9696999 load imb.: force 20.2% Step Time Lambda 9697000 193940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06547e+03 1.22124e+04 3.85903e+01 5.08799e+01 -9.11486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39654e+04 -1.50718e+04 -1.24818e+05 3.14243e+04 -9.33942e+04 Temperature Pressure (bar) Constr. rmsd 3.00589e+02 -6.91059e+01 1.92365e-04 DD step 9697499 load imb.: force 18.0% Step Time Lambda 9697500 193950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86664e+03 1.23241e+04 2.64191e+01 6.72555e+01 -9.08711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46331e+04 -1.51936e+04 -1.25413e+05 3.09405e+04 -9.44730e+04 Temperature Pressure (bar) Constr. rmsd 2.95960e+02 -1.47191e+01 1.92271e-04 DD step 9697999 load imb.: force 19.5% Step Time Lambda 9698000 193960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10366e+03 1.21508e+04 3.24088e+01 8.40070e+01 -9.07711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48186e+04 -1.53655e+04 -1.25584e+05 3.10605e+04 -9.45238e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 -2.13260e+01 2.02409e-04 DD step 9698499 load imb.: force 18.9% Step Time Lambda 9698500 193970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13772e+03 1.24127e+04 2.89127e+01 5.30453e+01 -9.20270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47792e+04 -1.54295e+04 -1.26603e+05 3.11795e+04 -9.54239e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 1.31396e+01 1.91515e-04 DD step 9698999 load imb.: force 18.7% Step Time Lambda 9699000 193980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16449e+03 1.24357e+04 4.04613e+01 6.59766e+01 -9.10218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51376e+04 -1.52967e+04 -1.25749e+05 3.13201e+04 -9.44293e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 3.57856e+01 1.84331e-04 DD step 9699499 load imb.: force 17.4% Step Time Lambda 9699500 193990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04116e+03 1.21872e+04 2.87171e+01 7.57799e+01 -9.11698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42682e+04 -1.51940e+04 -1.25299e+05 3.15371e+04 -9.37621e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 3.79850e+01 2.02840e-04 DD step 9699999 load imb.: force 19.7% Step Time Lambda 9700000 194000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02350e+03 1.21130e+04 3.57994e+01 8.66404e+01 -9.15383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46114e+04 -1.51552e+04 -1.26046e+05 3.13870e+04 -9.46590e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 7.27936e+01 1.88358e-04 DD step 9700499 load imb.: force 21.0% Step Time Lambda 9700500 194010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13477e+03 1.21847e+04 3.55382e+01 6.17675e+01 -9.16122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42129e+04 -1.52548e+04 -1.25663e+05 3.12889e+04 -9.43743e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 -4.03804e+00 1.88989e-04 DD step 9700999 load imb.: force 19.6% Step Time Lambda 9701000 194020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01415e+03 1.20913e+04 4.07059e+01 6.68360e+01 -9.14231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48908e+04 -1.52256e+04 -1.26326e+05 3.13149e+04 -9.50116e+04 Temperature Pressure (bar) Constr. rmsd 2.99542e+02 6.27186e+01 1.96013e-04 DD step 9701499 load imb.: force 18.4% Step Time Lambda 9701500 194030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14171e+03 1.22952e+04 1.52449e+01 5.12161e+01 -9.14079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50255e+04 -1.53255e+04 -1.26256e+05 3.14058e+04 -9.48497e+04 Temperature Pressure (bar) Constr. rmsd 3.00412e+02 2.73046e+01 1.87970e-04 DD step 9701999 load imb.: force 19.5% Step Time Lambda 9702000 194040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92844e+03 1.23796e+04 3.43174e+01 4.78475e+01 -9.13595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53119e+04 -1.51934e+04 -1.26475e+05 3.09717e+04 -9.55029e+04 Temperature Pressure (bar) Constr. rmsd 2.96259e+02 4.44381e+01 1.99485e-04 DD step 9702499 load imb.: force 20.0% Step Time Lambda 9702500 194050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00981e+03 1.23065e+04 2.10568e+01 6.52775e+01 -9.12757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42465e+04 -1.52014e+04 -1.25321e+05 3.15012e+04 -9.38196e+04 Temperature Pressure (bar) Constr. rmsd 3.01325e+02 -1.60474e+01 1.98439e-04 DD step 9702999 load imb.: force 19.0% Step Time Lambda 9703000 194060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04909e+03 1.21892e+04 3.71363e+01 6.44218e+01 -9.15351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43235e+04 -1.51522e+04 -1.25671e+05 3.16280e+04 -9.40430e+04 Temperature Pressure (bar) Constr. rmsd 3.02537e+02 -2.98363e+01 1.93738e-04 DD step 9703499 load imb.: force 21.0% Step Time Lambda 9703500 194070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00814e+03 1.22173e+04 4.84276e+01 5.73203e+01 -9.12347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.51660e+04 -1.25849e+05 3.11686e+04 -9.46804e+04 Temperature Pressure (bar) Constr. rmsd 2.98143e+02 3.57560e+01 1.92290e-04 DD step 9703999 load imb.: force 18.0% Step Time Lambda 9704000 194080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02197e+03 1.24071e+04 3.79851e+01 6.45948e+01 -9.14341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52188e+04 -1.52053e+04 -1.26326e+05 3.12825e+04 -9.50439e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 7.72741e+01 1.84417e-04 DD step 9704499 load imb.: force 18.2% Step Time Lambda 9704500 194090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05956e+03 1.24537e+04 2.73207e+01 4.98475e+01 -9.10293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53556e+04 -1.52203e+04 -1.26015e+05 3.14038e+04 -9.46109e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 2.85785e+01 2.06297e-04 DD step 9704999 load imb.: force 21.4% Step Time Lambda 9705000 194100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21334e+03 1.22133e+04 2.76450e+01 6.14983e+01 -9.09840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44251e+04 -1.52722e+04 -1.25166e+05 3.15850e+04 -9.35806e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 -5.78931e+00 1.99384e-04 DD step 9705499 load imb.: force 15.4% Step Time Lambda 9705500 194110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01590e+03 1.24276e+04 1.41120e+01 7.69073e+01 -9.13189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48021e+04 -1.53899e+04 -1.25976e+05 3.14967e+04 -9.44796e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 -9.10420e+01 1.90242e-04 DD step 9705999 load imb.: force 22.2% Step Time Lambda 9706000 194120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96595e+03 1.21755e+04 3.20075e+01 7.53696e+01 -9.09593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49295e+04 -1.52686e+04 -1.25909e+05 3.15947e+04 -9.43139e+04 Temperature Pressure (bar) Constr. rmsd 3.02219e+02 5.92838e+01 1.88396e-04 DD step 9706499 load imb.: force 19.7% Step Time Lambda 9706500 194130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04791e+03 1.22329e+04 2.15954e+01 4.72522e+01 -9.08598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46030e+04 -1.51432e+04 -1.25256e+05 3.13041e+04 -9.39522e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 -1.06347e+02 1.92056e-04 DD step 9706999 load imb.: force 15.9% Step Time Lambda 9707000 194140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15385e+03 1.24111e+04 3.51348e+01 5.92301e+01 -9.12235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49704e+04 -1.52249e+04 -1.25759e+05 3.14654e+04 -9.42941e+04 Temperature Pressure (bar) Constr. rmsd 3.00982e+02 -1.03881e+02 1.99610e-04 DD step 9707499 load imb.: force 19.9% Step Time Lambda 9707500 194150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20626e+03 1.22313e+04 3.40849e+01 5.38585e+01 -9.13869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48179e+04 -1.51755e+04 -1.25855e+05 3.13486e+04 -9.45063e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 -3.88782e+01 1.93125e-04 DD step 9707999 load imb.: force 21.5% Step Time Lambda 9708000 194160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04653e+03 1.24914e+04 2.16451e+01 6.21370e+01 -9.06492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47547e+04 -1.53028e+04 -1.25085e+05 3.16170e+04 -9.34679e+04 Temperature Pressure (bar) Constr. rmsd 3.02432e+02 5.72041e+01 1.94375e-04 DD step 9708499 load imb.: force 18.8% Step Time Lambda 9708500 194170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12313e+03 1.24602e+04 3.56830e+01 7.92540e+01 -9.09522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48461e+04 -1.54342e+04 -1.25534e+05 3.10268e+04 -9.45074e+04 Temperature Pressure (bar) Constr. rmsd 2.96786e+02 3.83503e+01 2.04021e-04 DD step 9708999 load imb.: force 19.0% Step Time Lambda 9709000 194180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94397e+03 1.23501e+04 2.29371e+01 7.80691e+01 -9.11972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50261e+04 -1.52740e+04 -1.26102e+05 3.14159e+04 -9.46863e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 -3.80245e+01 2.01512e-04 DD step 9709499 load imb.: force 17.8% Step Time Lambda 9709500 194190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96655e+03 1.23517e+04 3.45411e+01 6.36136e+01 -9.13846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44106e+04 -1.51709e+04 -1.25550e+05 3.14668e+04 -9.40829e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 -4.46673e+01 2.16926e-04 DD step 9709999 load imb.: force 18.6% Step Time Lambda 9710000 194200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01701e+03 1.22944e+04 1.44372e+01 5.25441e+01 -9.09301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45238e+04 -1.51929e+04 -1.25268e+05 3.11541e+04 -9.41143e+04 Temperature Pressure (bar) Constr. rmsd 2.98004e+02 1.01860e+02 1.96744e-04 DD step 9710499 load imb.: force 18.9% Step Time Lambda 9710500 194210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92523e+03 1.21950e+04 4.10387e+01 7.33858e+01 -9.09209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48020e+04 -1.52182e+04 -1.25706e+05 3.18001e+04 -9.39063e+04 Temperature Pressure (bar) Constr. rmsd 3.04183e+02 -3.84643e+01 2.03578e-04 DD step 9710999 load imb.: force 18.3% Step Time Lambda 9711000 194220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05745e+03 1.23077e+04 2.46766e+01 7.80510e+01 -9.06121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51714e+04 -1.54295e+04 -1.25745e+05 3.14486e+04 -9.42964e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 8.59599e+01 1.79605e-04 DD step 9711499 load imb.: force 22.7% Step Time Lambda 9711500 194230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09257e+03 1.20888e+04 4.41036e+01 7.71103e+01 -9.04338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48728e+04 -1.51822e+04 -1.25186e+05 3.16760e+04 -9.35102e+04 Temperature Pressure (bar) Constr. rmsd 3.02997e+02 1.07840e+02 1.96754e-04 DD step 9711999 load imb.: force 17.7% Step Time Lambda 9712000 194240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06353e+03 1.23217e+04 2.12844e+01 3.62820e+01 -9.09740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46994e+04 -1.52067e+04 -1.25437e+05 3.13261e+04 -9.41111e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 4.96486e+01 1.98532e-04 DD step 9712499 load imb.: force 17.8% Step Time Lambda 9712500 194250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27542e+03 1.23532e+04 3.30624e+01 6.32748e+01 -9.11805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41292e+04 -1.51854e+04 -1.24770e+05 3.18029e+04 -9.29672e+04 Temperature Pressure (bar) Constr. rmsd 3.04210e+02 -7.25879e+00 1.99704e-04 DD step 9712999 load imb.: force 22.5% Step Time Lambda 9713000 194260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00850e+03 1.22773e+04 3.05471e+01 7.52785e+01 -9.06676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51362e+04 -1.53208e+04 -1.25733e+05 3.16663e+04 -9.40667e+04 Temperature Pressure (bar) Constr. rmsd 3.02904e+02 1.22958e+00 1.90015e-04 DD step 9713499 load imb.: force 17.8% Step Time Lambda 9713500 194270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14419e+03 1.22827e+04 3.00872e+01 8.46908e+01 -9.11514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51216e+04 -1.51993e+04 -1.25931e+05 3.14144e+04 -9.45162e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 9.14671e+00 1.90852e-04 DD step 9713999 load imb.: force 20.3% Step Time Lambda 9714000 194280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84693e+03 1.23117e+04 3.20366e+01 4.92696e+01 -9.12692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50286e+04 -1.52262e+04 -1.26284e+05 3.18503e+04 -9.44338e+04 Temperature Pressure (bar) Constr. rmsd 3.04664e+02 -1.77712e+01 1.96425e-04 DD step 9714499 load imb.: force 18.2% Step Time Lambda 9714500 194290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01431e+03 1.20418e+04 3.54461e+01 7.00756e+01 -9.10264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48651e+04 -1.52026e+04 -1.25932e+05 3.09860e+04 -9.49465e+04 Temperature Pressure (bar) Constr. rmsd 2.96396e+02 -1.96732e+00 1.86791e-04 DD step 9714999 load imb.: force 19.6% Step Time Lambda 9715000 194300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97901e+03 1.21566e+04 3.22192e+01 5.35553e+01 -9.14429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40841e+04 -1.51986e+04 -1.25504e+05 3.13115e+04 -9.41928e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 -6.50324e+01 1.95612e-04 DD step 9715499 load imb.: force 21.4% Step Time Lambda 9715500 194310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10052e+03 1.23264e+04 2.33012e+01 5.88495e+01 -9.08418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47772e+04 -1.52855e+04 -1.25395e+05 3.15713e+04 -9.38241e+04 Temperature Pressure (bar) Constr. rmsd 3.01995e+02 -8.22227e+01 2.19373e-04 DD step 9715999 load imb.: force 21.6% Step Time Lambda 9716000 194320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99351e+03 1.22485e+04 3.23164e+01 5.51094e+01 -9.07694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48535e+04 -1.52518e+04 -1.25545e+05 3.11684e+04 -9.43769e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 1.47415e+01 1.91209e-04 DD step 9716499 load imb.: force 21.7% Step Time Lambda 9716500 194330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16283e+03 1.22507e+04 2.87025e+01 6.96062e+01 -9.18609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43119e+04 -1.51720e+04 -1.25833e+05 3.13739e+04 -9.44591e+04 Temperature Pressure (bar) Constr. rmsd 3.00106e+02 8.67983e+01 1.94555e-04 DD step 9716999 load imb.: force 19.4% Step Time Lambda 9717000 194340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21495e+03 1.21898e+04 3.62181e+01 6.83015e+01 -9.14276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40505e+04 -1.52347e+04 -1.25204e+05 3.11533e+04 -9.40502e+04 Temperature Pressure (bar) Constr. rmsd 2.97997e+02 -2.17454e+01 1.78009e-04 DD step 9717499 load imb.: force 21.9% Step Time Lambda 9717500 194350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98405e+03 1.23406e+04 2.16762e+01 7.63817e+01 -9.10748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51824e+04 -1.53221e+04 -1.26157e+05 3.14340e+04 -9.47226e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 -1.57695e+01 1.99717e-04 DD step 9717999 load imb.: force 18.2% Step Time Lambda 9718000 194360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07737e+03 1.22463e+04 2.43895e+01 4.86390e+01 -9.14197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45630e+04 -1.51337e+04 -1.25720e+05 3.14115e+04 -9.43082e+04 Temperature Pressure (bar) Constr. rmsd 3.00466e+02 -4.31516e+01 2.05523e-04 DD step 9718499 load imb.: force 18.5% Step Time Lambda 9718500 194370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81478e+03 1.22618e+04 4.16752e+01 5.92069e+01 -9.13866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42628e+04 -1.51013e+04 -1.25573e+05 3.15141e+04 -9.40593e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 9.42525e+01 2.10832e-04 DD step 9718999 load imb.: force 19.8% Step Time Lambda 9719000 194380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00942e+03 1.21417e+04 3.07139e+01 5.43335e+01 -9.08194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49609e+04 -1.50945e+04 -1.25639e+05 3.14088e+04 -9.42299e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 5.81884e+01 1.93819e-04 DD step 9719499 load imb.: force 17.4% Step Time Lambda 9719500 194390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03137e+03 1.22078e+04 2.96825e+01 5.95181e+01 -9.12741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43219e+04 -1.52839e+04 -1.25552e+05 3.16525e+04 -9.38991e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 -8.42419e+01 1.99736e-04 DD step 9719999 load imb.: force 19.1% Step Time Lambda 9720000 194400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13231e+03 1.22227e+04 3.05070e+01 6.98001e+01 -9.06301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52504e+04 -1.52593e+04 -1.25684e+05 3.13152e+04 -9.43692e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 -8.70322e+00 2.01251e-04 DD step 9720499 load imb.: force 17.9% Step Time Lambda 9720500 194410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19590e+03 1.22346e+04 3.65920e+01 7.49830e+01 -9.13577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49916e+04 -1.52412e+04 -1.26048e+05 3.13632e+04 -9.46852e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 3.50182e+01 2.01824e-04 DD step 9720999 load imb.: force 21.7% Step Time Lambda 9721000 194420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13237e+03 1.21710e+04 3.14347e+01 7.33311e+01 -9.15535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41735e+04 -1.52433e+04 -1.25562e+05 3.16407e+04 -9.39216e+04 Temperature Pressure (bar) Constr. rmsd 3.02659e+02 -7.31938e+01 1.98529e-04 DD step 9721499 load imb.: force 18.2% Step Time Lambda 9721500 194430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25961e+03 1.23132e+04 5.32370e+01 7.96365e+01 -9.11836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49192e+04 -1.54157e+04 -1.25813e+05 3.15120e+04 -9.43008e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 1.16103e+01 1.99561e-04 DD step 9721999 load imb.: force 18.9% Step Time Lambda 9722000 194440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01963e+03 1.22596e+04 2.73966e+01 8.58217e+01 -9.06698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43384e+04 -1.52704e+04 -1.24886e+05 3.14213e+04 -9.34648e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 5.37158e+01 2.00610e-04 DD step 9722499 load imb.: force 20.1% Step Time Lambda 9722500 194450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02735e+03 1.22796e+04 2.59916e+01 7.36900e+01 -9.13656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49030e+04 -1.52550e+04 -1.26117e+05 3.11762e+04 -9.49408e+04 Temperature Pressure (bar) Constr. rmsd 2.98215e+02 3.68745e+01 1.89810e-04 DD step 9722999 load imb.: force 20.8% Step Time Lambda 9723000 194460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98333e+03 1.22741e+04 1.78600e+01 7.79503e+01 -9.06558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46717e+04 -1.52248e+04 -1.25199e+05 3.13109e+04 -9.38883e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 7.82559e+01 2.03799e-04 DD step 9723499 load imb.: force 20.1% Step Time Lambda 9723500 194470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18647e+03 1.22200e+04 2.49020e+01 5.56493e+01 -9.17535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52208e+04 -1.54291e+04 -1.26916e+05 3.09399e+04 -9.59765e+04 Temperature Pressure (bar) Constr. rmsd 2.95955e+02 -6.88720e+01 1.87243e-04 DD step 9723999 load imb.: force 19.2% Step Time Lambda 9724000 194480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09722e+03 1.22284e+04 2.09683e+01 7.22352e+01 -9.10509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49239e+04 -1.52814e+04 -1.25837e+05 3.11771e+04 -9.46603e+04 Temperature Pressure (bar) Constr. rmsd 2.98224e+02 -4.84090e+01 1.89263e-04 DD step 9724499 load imb.: force 18.3% Step Time Lambda 9724500 194490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27784e+03 1.23280e+04 2.48884e+01 4.06397e+01 -9.13682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49795e+04 -1.53766e+04 -1.26053e+05 3.11927e+04 -9.48602e+04 Temperature Pressure (bar) Constr. rmsd 2.98373e+02 1.07733e+01 1.96422e-04 DD step 9724999 load imb.: force 19.5% Step Time Lambda 9725000 194500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13378e+03 1.22868e+04 2.59495e+01 5.25584e+01 -9.15283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52956e+04 -1.53376e+04 -1.26662e+05 3.12292e+04 -9.54332e+04 Temperature Pressure (bar) Constr. rmsd 2.98722e+02 5.82594e+00 1.95715e-04 DD step 9725499 load imb.: force 20.9% Step Time Lambda 9725500 194510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92462e+03 1.25717e+04 3.58417e+01 8.73968e+01 -9.12438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52678e+04 -1.53030e+04 -1.26195e+05 3.15345e+04 -9.46604e+04 Temperature Pressure (bar) Constr. rmsd 3.01643e+02 9.82620e+01 2.09180e-04 DD step 9725999 load imb.: force 20.9% Step Time Lambda 9726000 194520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02218e+03 1.19730e+04 1.77108e+01 4.82721e+01 -9.08027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47249e+04 -1.52913e+04 -1.25758e+05 3.12028e+04 -9.45550e+04 Temperature Pressure (bar) Constr. rmsd 2.98470e+02 5.52847e+01 2.11946e-04 DD step 9726499 load imb.: force 19.2% Step Time Lambda 9726500 194530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16854e+03 1.23196e+04 3.46847e+01 5.62152e+01 -9.15576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42070e+04 -1.53118e+04 -1.25497e+05 3.13375e+04 -9.41599e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 -6.69786e+01 1.93814e-04 DD step 9726999 load imb.: force 18.6% Step Time Lambda 9727000 194540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04234e+03 1.22896e+04 2.51091e+01 7.13530e+01 -9.10684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53760e+04 -1.52099e+04 -1.26226e+05 3.14839e+04 -9.47420e+04 Temperature Pressure (bar) Constr. rmsd 3.01159e+02 -3.13496e+01 1.99025e-04 DD step 9727499 load imb.: force 21.7% Step Time Lambda 9727500 194550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07692e+03 1.22282e+04 1.83551e+01 6.46845e+01 -9.12457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51017e+04 -1.51362e+04 -1.26095e+05 3.11416e+04 -9.49539e+04 Temperature Pressure (bar) Constr. rmsd 2.97884e+02 9.89584e+00 1.99792e-04 DD step 9727999 load imb.: force 18.9% Step Time Lambda 9728000 194560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11646e+03 1.20484e+04 2.63943e+01 6.90083e+01 -9.19524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48198e+04 -1.53528e+04 -1.26865e+05 3.15889e+04 -9.52758e+04 Temperature Pressure (bar) Constr. rmsd 3.02163e+02 -1.03563e+02 2.01696e-04 DD step 9728499 load imb.: force 22.3% Step Time Lambda 9728500 194570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17823e+03 1.21891e+04 2.19608e+01 7.85284e+01 -9.07925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49022e+04 -1.51764e+04 -1.25403e+05 3.13708e+04 -9.40325e+04 Temperature Pressure (bar) Constr. rmsd 3.00077e+02 4.28757e+01 1.91733e-04 DD step 9728999 load imb.: force 18.6% Step Time Lambda 9729000 194580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07896e+03 1.22347e+04 2.53887e+01 5.80488e+01 -9.14830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47941e+04 -1.52950e+04 -1.26175e+05 3.15283e+04 -9.46467e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 4.34628e+01 1.92533e-04 DD step 9729499 load imb.: force 20.4% Step Time Lambda 9729500 194590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11227e+03 1.20588e+04 3.72109e+01 4.87942e+01 -9.12947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47996e+04 -1.52411e+04 -1.26078e+05 3.16724e+04 -9.44059e+04 Temperature Pressure (bar) Constr. rmsd 3.02962e+02 6.01358e+01 2.11896e-04 DD step 9729999 load imb.: force 16.7% Step Time Lambda 9730000 194600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14558e+03 1.23036e+04 2.12565e+01 6.68908e+01 -9.09444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42055e+04 -1.50902e+04 -1.24703e+05 3.15711e+04 -9.31317e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 6.21853e+01 2.02753e-04 DD step 9730499 load imb.: force 18.8% Step Time Lambda 9730500 194610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03390e+03 1.23497e+04 2.38551e+01 4.14018e+01 -9.12493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47591e+04 -1.53366e+04 -1.25896e+05 3.14828e+04 -9.44135e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 9.77229e+01 2.07949e-04 DD step 9730999 load imb.: force 20.9% Step Time Lambda 9731000 194620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21847e+03 1.23529e+04 4.01569e+01 6.00814e+01 -9.08201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55897e+04 -1.54029e+04 -1.26141e+05 3.11357e+04 -9.50054e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 4.26544e+01 2.03195e-04 DD step 9731499 load imb.: force 22.0% Step Time Lambda 9731500 194630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08267e+03 1.22129e+04 2.71555e+01 6.49738e+01 -9.07996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51578e+04 -1.53397e+04 -1.25909e+05 3.15495e+04 -9.43600e+04 Temperature Pressure (bar) Constr. rmsd 3.01786e+02 4.08848e+01 1.98898e-04 DD step 9731999 load imb.: force 19.6% Step Time Lambda 9732000 194640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00603e+03 1.22234e+04 3.16569e+01 5.06798e+01 -9.11594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44983e+04 -1.52025e+04 -1.25548e+05 3.17631e+04 -9.37854e+04 Temperature Pressure (bar) Constr. rmsd 3.03829e+02 -6.16428e+01 2.01678e-04 DD step 9732499 load imb.: force 17.8% Step Time Lambda 9732500 194650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11223e+03 1.22556e+04 2.87523e+01 5.43643e+01 -9.07446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51107e+04 -1.54281e+04 -1.25832e+05 3.09174e+04 -9.49151e+04 Temperature Pressure (bar) Constr. rmsd 2.95740e+02 -4.11027e+01 1.95626e-04 DD step 9732999 load imb.: force 20.2% Step Time Lambda 9733000 194660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01492e+03 1.20651e+04 2.78759e+01 5.17254e+01 -9.12687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39856e+04 -1.52191e+04 -1.25314e+05 3.11615e+04 -9.41523e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 2.91133e+01 1.95412e-04 DD step 9733499 load imb.: force 18.4% Step Time Lambda 9733500 194670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95535e+03 1.21192e+04 1.70419e+01 7.09167e+01 -9.13580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48376e+04 -1.53238e+04 -1.26357e+05 3.16486e+04 -9.47082e+04 Temperature Pressure (bar) Constr. rmsd 3.02735e+02 -1.28945e+02 1.98786e-04 DD step 9733999 load imb.: force 17.8% Step Time Lambda 9734000 194680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02220e+03 1.19898e+04 3.12717e+01 6.72193e+01 -9.11704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37648e+04 -1.51937e+04 -1.25018e+05 3.16304e+04 -9.33880e+04 Temperature Pressure (bar) Constr. rmsd 3.02560e+02 -8.11508e+01 2.00970e-04 DD step 9734499 load imb.: force 17.5% Step Time Lambda 9734500 194690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13314e+03 1.22725e+04 2.84597e+01 6.61763e+01 -9.17410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49814e+04 -1.53056e+04 -1.26528e+05 3.18233e+04 -9.47045e+04 Temperature Pressure (bar) Constr. rmsd 3.04405e+02 -1.15175e+02 1.89967e-04 DD step 9734999 load imb.: force 19.8% Step Time Lambda 9735000 194700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89906e+03 1.22044e+04 2.12934e+01 6.64865e+01 -9.12369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47406e+04 -1.52729e+04 -1.26059e+05 3.08645e+04 -9.51947e+04 Temperature Pressure (bar) Constr. rmsd 2.95234e+02 2.10243e+01 2.02312e-04 DD step 9735499 load imb.: force 19.9% Step Time Lambda 9735500 194710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98460e+03 1.21686e+04 3.41917e+01 4.67948e+01 -9.09050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51167e+04 -1.53207e+04 -1.26108e+05 3.11851e+04 -9.49232e+04 Temperature Pressure (bar) Constr. rmsd 2.98301e+02 -4.78792e+01 1.94103e-04 DD step 9735999 load imb.: force 20.3% Step Time Lambda 9736000 194720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01050e+03 1.21389e+04 3.53568e+01 6.92133e+01 -9.15310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47028e+04 -1.53094e+04 -1.26289e+05 3.14993e+04 -9.47900e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 4.34402e+00 1.96332e-04 DD step 9736499 load imb.: force 17.1% Step Time Lambda 9736500 194730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21006e+03 1.23220e+04 1.45660e+01 5.62503e+01 -9.16029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54642e+04 -1.54349e+04 -1.26899e+05 3.12489e+04 -9.56502e+04 Temperature Pressure (bar) Constr. rmsd 2.98911e+02 -3.47856e+01 1.88676e-04 DD step 9736999 load imb.: force 18.1% Step Time Lambda 9737000 194740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99547e+03 1.21866e+04 2.25306e+01 7.31480e+01 -9.15305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43695e+04 -1.52465e+04 -1.25869e+05 3.13667e+04 -9.45020e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 -8.51234e+00 2.03276e-04 DD step 9737499 load imb.: force 19.2% Step Time Lambda 9737500 194750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07870e+03 1.22703e+04 2.14066e+01 5.63558e+01 -9.09717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50000e+04 -1.52997e+04 -1.25845e+05 3.12282e+04 -9.46164e+04 Temperature Pressure (bar) Constr. rmsd 2.98713e+02 1.74454e+01 1.94226e-04 DD step 9737999 load imb.: force 20.2% Step Time Lambda 9738000 194760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09892e+03 1.23489e+04 2.28481e+01 5.43756e+01 -9.11991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47341e+04 -1.52656e+04 -1.25674e+05 3.13973e+04 -9.42764e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 -4.40806e+01 2.04076e-04 DD step 9738499 load imb.: force 21.2% Step Time Lambda 9738500 194770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93331e+03 1.23057e+04 3.81535e+01 7.23512e+01 -9.12983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44383e+04 -1.52365e+04 -1.25624e+05 3.16301e+04 -9.39936e+04 Temperature Pressure (bar) Constr. rmsd 3.02557e+02 -5.34047e+01 1.95285e-04 DD step 9738999 load imb.: force 18.7% Step Time Lambda 9739000 194780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23182e+03 1.22445e+04 3.72553e+01 8.12854e+01 -9.15822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45618e+04 -1.52554e+04 -1.25805e+05 3.08055e+04 -9.49990e+04 Temperature Pressure (bar) Constr. rmsd 2.94670e+02 6.31371e+01 1.86674e-04 DD step 9739499 load imb.: force 18.3% Step Time Lambda 9739500 194790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12190e+03 1.23116e+04 2.91315e+01 3.37825e+01 -9.13435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50291e+04 -1.53194e+04 -1.26196e+05 3.10907e+04 -9.51048e+04 Temperature Pressure (bar) Constr. rmsd 2.97398e+02 -5.61396e+01 1.91789e-04 DD step 9739999 load imb.: force 24.1% Step Time Lambda 9740000 194800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85492e+03 1.21813e+04 2.60990e+01 5.83918e+01 -9.09899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44123e+04 -1.50634e+04 -1.25345e+05 3.12814e+04 -9.40635e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 -5.27623e+00 2.00108e-04 DD step 9740499 load imb.: force 18.8% Step Time Lambda 9740500 194810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02338e+03 1.20704e+04 3.03193e+01 5.82440e+01 -9.06268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53673e+04 -1.52108e+04 -1.26023e+05 3.17250e+04 -9.42976e+04 Temperature Pressure (bar) Constr. rmsd 3.03465e+02 1.32463e+02 1.90921e-04 DD step 9740999 load imb.: force 20.6% Step Time Lambda 9741000 194820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09628e+03 1.22296e+04 4.11327e+01 6.25480e+01 -9.09889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49064e+04 -1.51794e+04 -1.25645e+05 3.15843e+04 -9.40608e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 6.77348e+01 2.03590e-04 DD step 9741499 load imb.: force 17.5% Step Time Lambda 9741500 194830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06579e+03 1.22711e+04 2.74263e+01 5.78560e+01 -9.12933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45237e+04 -1.51204e+04 -1.25515e+05 3.12300e+04 -9.42853e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 -4.11245e+01 1.95080e-04 DD step 9741999 load imb.: force 20.7% Step Time Lambda 9742000 194840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11343e+03 1.23319e+04 2.51918e+01 5.45364e+01 -9.13523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45096e+04 -1.53541e+04 -1.25691e+05 3.19730e+04 -9.37178e+04 Temperature Pressure (bar) Constr. rmsd 3.05838e+02 -3.39751e+01 2.09601e-04 DD step 9742499 load imb.: force 17.2% Step Time Lambda 9742500 194850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29495e+03 1.22593e+04 4.30226e+01 6.15500e+01 -9.13419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43584e+04 -1.51516e+04 -1.25193e+05 3.15787e+04 -9.36143e+04 Temperature Pressure (bar) Constr. rmsd 3.02066e+02 -6.91148e+01 2.02338e-04 DD step 9742999 load imb.: force 18.8% Step Time Lambda 9743000 194860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81501e+03 1.22651e+04 2.89354e+01 7.13857e+01 -9.12434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51526e+04 -1.52318e+04 -1.26447e+05 3.13703e+04 -9.50770e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 1.87388e+01 2.01222e-04 DD step 9743499 load imb.: force 17.1% Step Time Lambda 9743500 194870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26771e+03 1.22338e+04 3.29999e+01 5.34675e+01 -9.13702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52533e+04 -1.53668e+04 -1.26402e+05 3.12045e+04 -9.51979e+04 Temperature Pressure (bar) Constr. rmsd 2.98487e+02 5.93568e+01 1.99016e-04 DD step 9743999 load imb.: force 23.2% Step Time Lambda 9744000 194880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92173e+03 1.22276e+04 2.57119e+01 5.84558e+01 -9.12420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48491e+04 -1.52116e+04 -1.26069e+05 3.12744e+04 -9.47948e+04 Temperature Pressure (bar) Constr. rmsd 2.99155e+02 -2.05855e+01 1.87189e-04 DD step 9744499 load imb.: force 18.3% Step Time Lambda 9744500 194890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10197e+03 1.25286e+04 2.41151e+01 6.16032e+01 -9.16260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48904e+04 -1.54233e+04 -1.26224e+05 3.13703e+04 -9.48532e+04 Temperature Pressure (bar) Constr. rmsd 3.00072e+02 -3.94699e+01 1.97616e-04 DD step 9744999 load imb.: force 17.8% Step Time Lambda 9745000 194900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04529e+03 1.22554e+04 2.52462e+01 4.88006e+01 -9.14045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42581e+04 -1.51855e+04 -1.25473e+05 3.15573e+04 -9.39160e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 -7.64542e+01 1.97000e-04 DD step 9745499 load imb.: force 19.0% Step Time Lambda 9745500 194910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06430e+03 1.21838e+04 1.81019e+01 6.11457e+01 -9.14315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50570e+04 -1.52814e+04 -1.26443e+05 3.12587e+04 -9.51839e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 -4.06542e+01 2.04304e-04 DD step 9745999 load imb.: force 21.0% Step Time Lambda 9746000 194920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11089e+03 1.22358e+04 2.86373e+01 5.95172e+01 -9.16345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52893e+04 -1.53756e+04 -1.26865e+05 3.18436e+04 -9.50209e+04 Temperature Pressure (bar) Constr. rmsd 3.04600e+02 2.72042e+01 2.04210e-04 DD step 9746499 load imb.: force 19.7% Step Time Lambda 9746500 194930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98394e+03 1.23090e+04 4.93723e+01 6.48861e+01 -9.12373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51193e+04 -1.53891e+04 -1.26338e+05 3.15998e+04 -9.47386e+04 Temperature Pressure (bar) Constr. rmsd 3.02267e+02 4.95334e+01 2.00902e-04 DD step 9746999 load imb.: force 17.0% Step Time Lambda 9747000 194940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12768e+03 1.23952e+04 3.84245e+01 7.39337e+01 -9.10252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52605e+04 -1.54050e+04 -1.26055e+05 3.12678e+04 -9.47877e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 3.88809e+01 1.89860e-04 DD step 9747499 load imb.: force 19.1% Step Time Lambda 9747500 194950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15093e+03 1.22378e+04 4.72040e+01 4.47728e+01 -9.11573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43288e+04 -1.52393e+04 -1.25245e+05 3.13321e+04 -9.39126e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 -4.50415e+00 2.07504e-04 DD step 9747999 load imb.: force 20.7% Step Time Lambda 9748000 194960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06444e+03 1.24115e+04 4.37631e+01 4.69853e+01 -9.09518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50791e+04 -1.53424e+04 -1.25807e+05 3.12158e+04 -9.45908e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 3.46661e+01 1.89368e-04 DD step 9748499 load imb.: force 20.1% Step Time Lambda 9748500 194970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05841e+03 1.21843e+04 3.16759e+01 5.96828e+01 -9.14155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44101e+04 -1.53133e+04 -1.25805e+05 3.17000e+04 -9.41049e+04 Temperature Pressure (bar) Constr. rmsd 3.03226e+02 -3.41880e+01 1.92186e-04 DD step 9748999 load imb.: force 21.7% Step Time Lambda 9749000 194980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04617e+03 1.24155e+04 2.15863e+01 8.13008e+01 -9.14475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46183e+04 -1.51905e+04 -1.25692e+05 3.18458e+04 -9.38458e+04 Temperature Pressure (bar) Constr. rmsd 3.04621e+02 -9.55805e+00 1.97130e-04 DD step 9749499 load imb.: force 20.4% Step Time Lambda 9749500 194990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85328e+03 1.20553e+04 2.43699e+01 5.39559e+01 -9.07179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44246e+04 -1.51670e+04 -1.25323e+05 3.13306e+04 -9.39919e+04 Temperature Pressure (bar) Constr. rmsd 2.99693e+02 -3.01666e+01 1.92303e-04 DD step 9749999 load imb.: force 21.2% Step Time Lambda 9750000 195000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02945e+03 1.22131e+04 1.59983e+01 8.70475e+01 -9.08875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50615e+04 -1.52081e+04 -1.25811e+05 3.14894e+04 -9.43221e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 1.00441e+01 1.88569e-04 DD step 9750499 load imb.: force 20.2% Step Time Lambda 9750500 195010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04985e+03 1.23613e+04 4.20293e+01 7.58178e+01 -9.10846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50009e+04 -1.52982e+04 -1.25855e+05 3.15339e+04 -9.43208e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 3.46995e+01 1.89590e-04 DD step 9750999 load imb.: force 20.3% Step Time Lambda 9751000 195020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96436e+03 1.23727e+04 3.50204e+01 4.72613e+01 -9.20299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46583e+04 -1.52109e+04 -1.26480e+05 3.14271e+04 -9.50526e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 2.85152e+00 1.97721e-04 DD step 9751499 load imb.: force 22.0% Step Time Lambda 9751500 195030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18119e+03 1.20913e+04 4.34434e+01 6.49690e+01 -9.13674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43013e+04 -1.50936e+04 -1.25381e+05 3.10625e+04 -9.43188e+04 Temperature Pressure (bar) Constr. rmsd 2.97128e+02 -1.10983e+02 1.90412e-04 DD step 9751999 load imb.: force 22.1% Step Time Lambda 9752000 195040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16701e+03 1.23305e+04 2.86971e+01 5.32024e+01 -9.08086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49061e+04 -1.52727e+04 -1.25408e+05 3.15152e+04 -9.38926e+04 Temperature Pressure (bar) Constr. rmsd 3.01459e+02 -1.06912e+02 1.97686e-04 DD step 9752499 load imb.: force 20.0% Step Time Lambda 9752500 195050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07442e+03 1.22910e+04 2.33136e+01 4.86871e+01 -9.11796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50691e+04 -1.52327e+04 -1.26044e+05 3.14875e+04 -9.45566e+04 Temperature Pressure (bar) Constr. rmsd 3.01193e+02 1.43486e+02 1.96845e-04 DD step 9752999 load imb.: force 17.3% Step Time Lambda 9753000 195060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91944e+03 1.21951e+04 3.63664e+01 6.98232e+01 -9.11143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45540e+04 -1.50579e+04 -1.25505e+05 3.17248e+04 -9.37807e+04 Temperature Pressure (bar) Constr. rmsd 3.03463e+02 3.78827e+01 1.93864e-04 DD step 9753499 load imb.: force 19.1% Step Time Lambda 9753500 195070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98101e+03 1.21022e+04 2.71767e+01 5.72951e+01 -9.08921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44822e+04 -1.50811e+04 -1.25288e+05 3.12858e+04 -9.40020e+04 Temperature Pressure (bar) Constr. rmsd 2.99264e+02 -5.97597e+01 1.92844e-04 DD step 9753999 load imb.: force 20.5% Step Time Lambda 9754000 195080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91266e+03 1.22239e+04 3.84362e+01 6.27979e+01 -9.16020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45668e+04 -1.52566e+04 -1.26188e+05 3.12966e+04 -9.48909e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 -7.74361e+01 1.90462e-04 DD step 9754499 load imb.: force 17.3% Step Time Lambda 9754500 195090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87436e+03 1.24027e+04 3.97924e+01 5.29616e+01 -9.09961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50972e+04 -1.51867e+04 -1.25910e+05 3.10646e+04 -9.48455e+04 Temperature Pressure (bar) Constr. rmsd 2.97148e+02 -3.66069e+01 2.00264e-04 DD step 9754999 load imb.: force 23.3% Step Time Lambda 9755000 195100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90849e+03 1.22678e+04 1.90532e+01 5.72710e+01 -9.12607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46672e+04 -1.52490e+04 -1.25924e+05 3.11211e+04 -9.48031e+04 Temperature Pressure (bar) Constr. rmsd 2.97689e+02 -3.22669e+01 1.95483e-04 DD step 9755499 load imb.: force 17.3% Step Time Lambda 9755500 195110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21946e+03 1.19981e+04 3.42704e+01 7.80153e+01 -9.12096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41586e+04 -1.52430e+04 -1.25281e+05 3.16680e+04 -9.36133e+04 Temperature Pressure (bar) Constr. rmsd 3.02920e+02 -9.58913e+01 2.03548e-04 DD step 9755999 load imb.: force 21.5% Step Time Lambda 9756000 195120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23729e+03 1.24501e+04 4.87913e+01 5.92097e+01 -9.08726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50751e+04 -1.53831e+04 -1.25535e+05 3.13074e+04 -9.42281e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 -6.43232e+01 2.07858e-04 DD step 9756499 load imb.: force 19.8% Step Time Lambda 9756500 195130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09617e+03 1.22435e+04 4.62760e+01 5.00481e+01 -9.12527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45416e+04 -1.52757e+04 -1.25634e+05 3.19573e+04 -9.36768e+04 Temperature Pressure (bar) Constr. rmsd 3.05687e+02 -5.99008e+01 2.02508e-04 DD step 9756999 load imb.: force 19.8% Step Time Lambda 9757000 195140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06971e+03 1.22250e+04 3.88121e+01 7.77732e+01 -9.05817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48133e+04 -1.52332e+04 -1.25217e+05 3.11694e+04 -9.40475e+04 Temperature Pressure (bar) Constr. rmsd 2.98151e+02 3.97153e+01 1.94926e-04 DD step 9757499 load imb.: force 19.6% Step Time Lambda 9757500 195150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98545e+03 1.24638e+04 3.08056e+01 6.60957e+01 -9.14411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48356e+04 -1.53055e+04 -1.26036e+05 3.11105e+04 -9.49256e+04 Temperature Pressure (bar) Constr. rmsd 2.97587e+02 -9.25586e+01 1.99066e-04 DD step 9757999 load imb.: force 19.8% Step Time Lambda 9758000 195160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09598e+03 1.22799e+04 2.02994e+01 7.80261e+01 -9.11780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52960e+04 -1.55179e+04 -1.26518e+05 3.12720e+04 -9.52457e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 5.31101e+01 1.88052e-04 DD step 9758499 load imb.: force 17.6% Step Time Lambda 9758500 195170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00988e+03 1.22902e+04 2.87119e+01 4.35877e+01 -9.09066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48451e+04 -1.52607e+04 -1.25640e+05 3.13399e+04 -9.43001e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 -1.19226e+02 2.06409e-04 DD step 9758999 load imb.: force 23.1% Step Time Lambda 9759000 195180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94663e+03 1.22265e+04 2.63657e+01 6.95191e+01 -9.12742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50871e+04 -1.53252e+04 -1.26418e+05 3.15227e+04 -9.48949e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 -2.87931e+01 1.91366e-04 DD step 9759499 load imb.: force 17.1% Step Time Lambda 9759500 195190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12098e+03 1.21782e+04 3.57223e+01 6.35903e+01 -9.15244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46132e+04 -1.52138e+04 -1.25953e+05 3.12534e+04 -9.46996e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 -8.22205e+01 2.01154e-04 DD step 9759999 load imb.: force 18.1% Step Time Lambda 9760000 195200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19731e+03 1.23901e+04 4.19452e+01 5.58232e+01 -9.21349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45904e+04 -1.53228e+04 -1.26363e+05 3.13037e+04 -9.50591e+04 Temperature Pressure (bar) Constr. rmsd 2.99436e+02 -3.50545e+01 2.00847e-04 DD step 9760499 load imb.: force 19.8% Step Time Lambda 9760500 195210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06362e+03 1.22714e+04 3.77661e+01 5.85221e+01 -9.07800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42919e+04 -1.52697e+04 -1.24910e+05 3.08971e+04 -9.40133e+04 Temperature Pressure (bar) Constr. rmsd 2.95545e+02 -4.08554e+00 1.96794e-04 DD step 9760999 load imb.: force 18.8% Step Time Lambda 9761000 195220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98027e+03 1.22234e+04 3.28190e+01 6.77999e+01 -9.13779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42026e+04 -1.52077e+04 -1.25484e+05 3.14633e+04 -9.40207e+04 Temperature Pressure (bar) Constr. rmsd 3.00962e+02 3.94866e+01 1.99248e-04 DD step 9761499 load imb.: force 20.1% Step Time Lambda 9761500 195230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13736e+03 1.21522e+04 2.95807e+01 4.98847e+01 -9.16718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42506e+04 -1.52322e+04 -1.25786e+05 3.10223e+04 -9.47633e+04 Temperature Pressure (bar) Constr. rmsd 2.96744e+02 -6.56078e+01 1.94909e-04 DD step 9761999 load imb.: force 18.8% Step Time Lambda 9762000 195240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05879e+03 1.22337e+04 2.19514e+01 6.19387e+01 -9.13558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49587e+04 -1.52706e+04 -1.26209e+05 3.19089e+04 -9.42999e+04 Temperature Pressure (bar) Constr. rmsd 3.05224e+02 -3.51369e+01 2.04687e-04 DD step 9762499 load imb.: force 24.7% Step Time Lambda 9762500 195250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13879e+03 1.21921e+04 5.70920e+01 5.23580e+01 -9.10210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46960e+04 -1.52382e+04 -1.25515e+05 3.13638e+04 -9.41511e+04 Temperature Pressure (bar) Constr. rmsd 3.00010e+02 5.09950e+01 2.00913e-04 DD step 9762999 load imb.: force 20.3% Step Time Lambda 9763000 195260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00166e+03 1.23589e+04 2.60632e+01 5.30625e+01 -9.11309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53377e+04 -1.53578e+04 -1.26387e+05 3.14995e+04 -9.48872e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 2.87840e+01 1.91205e-04 DD step 9763499 load imb.: force 16.8% Step Time Lambda 9763500 195270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21928e+03 1.21989e+04 4.68419e+01 4.04218e+01 -9.14422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39838e+04 -1.52820e+04 -1.25203e+05 3.18202e+04 -9.33824e+04 Temperature Pressure (bar) Constr. rmsd 3.04376e+02 -6.07764e+01 1.95805e-04 DD step 9763999 load imb.: force 18.9% Step Time Lambda 9764000 195280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05524e+03 1.23217e+04 4.36005e+01 6.25248e+01 -9.10777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56312e+04 -1.53894e+04 -1.26615e+05 3.15947e+04 -9.50205e+04 Temperature Pressure (bar) Constr. rmsd 3.02219e+02 -8.98918e+00 2.02648e-04 DD step 9764499 load imb.: force 18.3% Step Time Lambda 9764500 195290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12318e+03 1.21496e+04 3.94019e+01 7.46561e+01 -9.09632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42583e+04 -1.52471e+04 -1.25082e+05 3.11980e+04 -9.38838e+04 Temperature Pressure (bar) Constr. rmsd 2.98424e+02 3.23311e+01 1.90521e-04 DD step 9764999 load imb.: force 23.0% Step Time Lambda 9765000 195300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96341e+03 1.20805e+04 2.44023e+01 7.82225e+01 -9.12403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44544e+04 -1.50479e+04 -1.25596e+05 3.20049e+04 -9.35911e+04 Temperature Pressure (bar) Constr. rmsd 3.06143e+02 2.12483e+01 2.09884e-04 DD step 9765499 load imb.: force 22.3% Step Time Lambda 9765500 195310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00710e+03 1.24672e+04 3.75772e+01 8.98637e+01 -9.08878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51523e+04 -1.53201e+04 -1.25758e+05 3.16858e+04 -9.40727e+04 Temperature Pressure (bar) Constr. rmsd 3.03090e+02 -3.28131e+01 1.89887e-04 DD step 9765999 load imb.: force 19.9% Step Time Lambda 9766000 195320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10804e+03 1.23206e+04 4.17206e+01 6.06522e+01 -9.12783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48366e+04 -1.52101e+04 -1.25794e+05 3.14190e+04 -9.43750e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 5.51233e+01 1.90045e-04 DD step 9766499 load imb.: force 20.5% Step Time Lambda 9766500 195330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08214e+03 1.23137e+04 4.63669e+01 5.84919e+01 -9.08709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50202e+04 -1.53885e+04 -1.25779e+05 3.16507e+04 -9.41283e+04 Temperature Pressure (bar) Constr. rmsd 3.02754e+02 1.09913e+02 2.01772e-04 DD step 9766999 load imb.: force 23.8% Step Time Lambda 9767000 195340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14604e+03 1.23281e+04 2.71379e+01 5.33894e+01 -9.11135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47744e+04 -1.53287e+04 -1.25662e+05 3.12956e+04 -9.43664e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 -7.38599e+01 1.99825e-04 DD step 9767499 load imb.: force 22.3% Step Time Lambda 9767500 195350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97625e+03 1.22507e+04 5.11487e+01 8.70818e+01 -9.10582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50506e+04 -1.51671e+04 -1.25911e+05 3.13406e+04 -9.45700e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 -2.50743e+00 1.86783e-04 DD step 9767999 load imb.: force 18.1% Step Time Lambda 9768000 195360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06853e+03 1.20504e+04 3.16535e+01 9.52712e+01 -9.15391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40437e+04 -1.50311e+04 -1.25368e+05 3.07148e+04 -9.46534e+04 Temperature Pressure (bar) Constr. rmsd 2.93802e+02 7.97288e+01 1.88712e-04 DD step 9768499 load imb.: force 18.5% Step Time Lambda 9768500 195370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17457e+03 1.23170e+04 3.76161e+01 5.32734e+01 -9.11417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46945e+04 -1.52710e+04 -1.25525e+05 3.13459e+04 -9.41788e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 1.26732e+01 2.01223e-04 DD step 9768999 load imb.: force 15.4% Step Time Lambda 9769000 195380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02666e+03 1.22967e+04 3.51512e+01 7.06484e+01 -9.12579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44068e+04 -1.52536e+04 -1.25489e+05 3.18524e+04 -9.36366e+04 Temperature Pressure (bar) Constr. rmsd 3.04684e+02 -5.66543e+01 1.97517e-04 DD step 9769499 load imb.: force 19.5% Step Time Lambda 9769500 195390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94935e+03 1.21704e+04 3.89588e+01 8.44047e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50557e+04 -1.51719e+04 -1.25959e+05 3.17164e+04 -9.42429e+04 Temperature Pressure (bar) Constr. rmsd 3.03383e+02 -5.88281e+00 1.93776e-04 DD step 9769999 load imb.: force 18.2% Step Time Lambda 9770000 195400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94658e+03 1.25069e+04 7.61959e+01 6.71131e+01 -9.10766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50597e+04 -1.52191e+04 -1.25759e+05 3.10600e+04 -9.46985e+04 Temperature Pressure (bar) Constr. rmsd 2.97104e+02 2.68985e+01 1.98328e-04 DD step 9770499 load imb.: force 21.4% Step Time Lambda 9770500 195410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05989e+03 1.24673e+04 1.91620e+01 5.17395e+01 -9.11671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47172e+04 -1.51494e+04 -1.25436e+05 3.17176e+04 -9.37180e+04 Temperature Pressure (bar) Constr. rmsd 3.03394e+02 -1.20763e+02 2.16938e-04 DD step 9770999 load imb.: force 19.0% Step Time Lambda 9771000 195420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92838e+03 1.23889e+04 2.99310e+01 5.25388e+01 -9.10627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45187e+04 -1.52097e+04 -1.25391e+05 3.13115e+04 -9.40799e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 -4.03381e+01 1.94448e-04 DD step 9771499 load imb.: force 19.6% Step Time Lambda 9771500 195430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07027e+03 1.23526e+04 3.21280e+01 6.77305e+01 -9.08040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45614e+04 -1.53887e+04 -1.25231e+05 3.11464e+04 -9.40850e+04 Temperature Pressure (bar) Constr. rmsd 2.97931e+02 -1.49112e+01 1.93158e-04 DD step 9771999 load imb.: force 17.9% Step Time Lambda 9772000 195440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12171e+03 1.23322e+04 4.05820e+01 5.43279e+01 -9.03695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47453e+04 -1.52952e+04 -1.24861e+05 3.16717e+04 -9.31896e+04 Temperature Pressure (bar) Constr. rmsd 3.02955e+02 -5.74219e-01 2.01263e-04 DD step 9772499 load imb.: force 17.7% Step Time Lambda 9772500 195450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95456e+03 1.26377e+04 4.47173e+01 5.86391e+01 -9.05847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59279e+04 -1.53413e+04 -1.26158e+05 3.12767e+04 -9.48815e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 7.51330e+01 1.93758e-04 DD step 9772999 load imb.: force 20.9% Step Time Lambda 9773000 195460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15821e+03 1.23443e+04 3.39447e+01 4.56071e+01 -9.09872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52461e+04 -1.52208e+04 -1.25872e+05 3.16463e+04 -9.42256e+04 Temperature Pressure (bar) Constr. rmsd 3.02713e+02 -6.35895e+00 2.00622e-04 DD step 9773499 load imb.: force 20.0% Step Time Lambda 9773500 195470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99460e+03 1.22613e+04 1.65802e+01 5.02408e+01 -9.11872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47859e+04 -1.52699e+04 -1.25920e+05 3.10041e+04 -9.49163e+04 Temperature Pressure (bar) Constr. rmsd 2.96569e+02 -7.18015e+01 1.79521e-04 DD step 9773999 load imb.: force 18.6% Step Time Lambda 9774000 195480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08316e+03 1.23534e+04 3.81698e+01 5.77420e+01 -9.13104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47849e+04 -1.52289e+04 -1.25792e+05 3.12576e+04 -9.45341e+04 Temperature Pressure (bar) Constr. rmsd 2.98994e+02 9.11497e+01 1.91389e-04 DD step 9774499 load imb.: force 18.1% Step Time Lambda 9774500 195490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95241e+03 1.23252e+04 3.78434e+01 5.62444e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50679e+04 -1.53455e+04 -1.26199e+05 3.14259e+04 -9.47734e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 -2.03720e+01 1.92264e-04 DD step 9774999 load imb.: force 15.9% Step Time Lambda 9775000 195500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18999e+03 1.20134e+04 2.44435e+01 6.83086e+01 -9.15772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41431e+04 -1.49722e+04 -1.25396e+05 3.14341e+04 -9.39621e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 -1.39746e+01 1.91436e-04 DD step 9775499 load imb.: force 20.8% Step Time Lambda 9775500 195510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00430e+03 1.22729e+04 3.75082e+01 7.26240e+01 -9.08701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42060e+04 -1.50483e+04 -1.24737e+05 3.17117e+04 -9.30253e+04 Temperature Pressure (bar) Constr. rmsd 3.03338e+02 -3.58967e+01 2.00382e-04 DD step 9775999 load imb.: force 18.1% Step Time Lambda 9776000 195520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11093e+03 1.21521e+04 3.63303e+01 5.04222e+01 -9.12464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45471e+04 -1.52360e+04 -1.25680e+05 3.15521e+04 -9.41275e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 -9.71626e+01 1.97209e-04 DD step 9776499 load imb.: force 19.4% Step Time Lambda 9776500 195530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13721e+03 1.22303e+04 2.47331e+01 6.72116e+01 -9.12389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45260e+04 -1.52514e+04 -1.25557e+05 3.11142e+04 -9.44427e+04 Temperature Pressure (bar) Constr. rmsd 2.97622e+02 -1.03925e+01 2.02388e-04 DD step 9776999 load imb.: force 18.9% Step Time Lambda 9777000 195540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97378e+03 1.21192e+04 3.25374e+01 7.47478e+01 -9.11262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40378e+04 -1.50489e+04 -1.25013e+05 3.20817e+04 -9.29310e+04 Temperature Pressure (bar) Constr. rmsd 3.06877e+02 -2.17306e+01 2.13964e-04 DD step 9777499 load imb.: force 19.2% Step Time Lambda 9777500 195550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33842e+03 1.22015e+04 3.24365e+01 6.31352e+01 -9.16956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46468e+04 -1.52254e+04 -1.25932e+05 3.12796e+04 -9.46527e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 -5.16436e+00 1.97823e-04 DD step 9777999 load imb.: force 16.9% Step Time Lambda 9778000 195560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06430e+03 1.22267e+04 2.02043e+01 5.48378e+01 -9.10861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45098e+04 -1.52243e+04 -1.25454e+05 3.16318e+04 -9.38223e+04 Temperature Pressure (bar) Constr. rmsd 3.02574e+02 -6.57563e+01 1.91795e-04 DD step 9778499 load imb.: force 18.1% Step Time Lambda 9778500 195570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94848e+03 1.24419e+04 1.87119e+01 7.23013e+01 -9.12025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50139e+04 -1.52920e+04 -1.26027e+05 3.11066e+04 -9.49203e+04 Temperature Pressure (bar) Constr. rmsd 2.97550e+02 2.88373e+01 1.97907e-04 DD step 9778999 load imb.: force 17.1% Step Time Lambda 9779000 195580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10002e+03 1.20407e+04 1.21601e+01 5.74105e+01 -9.14727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45445e+04 -1.52294e+04 -1.26036e+05 3.15532e+04 -9.44831e+04 Temperature Pressure (bar) Constr. rmsd 3.01821e+02 -4.35257e+01 2.00278e-04 DD step 9779499 load imb.: force 17.8% Step Time Lambda 9779500 195590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91349e+03 1.21281e+04 4.11866e+01 5.14449e+01 -9.08351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45253e+04 -1.51676e+04 -1.25394e+05 3.14062e+04 -9.39876e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 -5.26889e+01 2.00296e-04 DD step 9779999 load imb.: force 18.2% Step Time Lambda 9780000 195600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94321e+03 1.22592e+04 2.15642e+01 5.85551e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46479e+04 -1.52398e+04 -1.25801e+05 3.13883e+04 -9.44129e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 -4.45720e+01 1.98570e-04 DD step 9780499 load imb.: force 19.7% Step Time Lambda 9780500 195610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92838e+03 1.24167e+04 2.07958e+01 6.63135e+01 -9.11503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48472e+04 -1.52075e+04 -1.25773e+05 3.15532e+04 -9.42196e+04 Temperature Pressure (bar) Constr. rmsd 3.01822e+02 -4.74184e+01 2.03589e-04 DD step 9780999 load imb.: force 18.3% Step Time Lambda 9781000 195620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84957e+03 1.23146e+04 3.57540e+01 5.33114e+01 -9.06720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51160e+04 -1.52920e+04 -1.25827e+05 3.14772e+04 -9.43496e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 1.23001e+02 2.04163e-04 DD step 9781499 load imb.: force 18.6% Step Time Lambda 9781500 195630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15232e+03 1.21282e+04 2.93483e+01 6.07587e+01 -9.08513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47652e+04 -1.51292e+04 -1.25375e+05 3.15299e+04 -9.38452e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 7.93775e+01 1.98195e-04 DD step 9781999 load imb.: force 18.1% Step Time Lambda 9782000 195640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12408e+03 1.22997e+04 2.68952e+01 6.54454e+01 -9.05393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47378e+04 -1.52176e+04 -1.24979e+05 3.12575e+04 -9.37211e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 3.19455e+01 1.81776e-04 DD step 9782499 load imb.: force 16.8% Step Time Lambda 9782500 195650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06976e+03 1.21669e+04 1.81958e+01 6.38012e+01 -9.04112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44058e+04 -1.51040e+04 -1.24602e+05 3.13013e+04 -9.33011e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 -1.85686e+01 2.02379e-04 DD step 9782999 load imb.: force 18.3% Step Time Lambda 9783000 195660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00726e+03 1.25202e+04 2.61522e+01 6.38368e+01 -9.16147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49041e+04 -1.54755e+04 -1.26377e+05 3.15648e+04 -9.48120e+04 Temperature Pressure (bar) Constr. rmsd 3.01933e+02 4.61124e+01 2.00947e-04 DD step 9783499 load imb.: force 21.2% Step Time Lambda 9783500 195670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05252e+03 1.21761e+04 3.53809e+01 6.66423e+01 -9.13138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46620e+04 -1.51849e+04 -1.25830e+05 3.10793e+04 -9.47508e+04 Temperature Pressure (bar) Constr. rmsd 2.97289e+02 4.44686e+00 1.84436e-04 DD step 9783999 load imb.: force 18.5% Step Time Lambda 9784000 195680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02465e+03 1.20982e+04 2.89949e+01 5.59560e+01 -9.06694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42332e+04 -1.51990e+04 -1.24894e+05 3.10760e+04 -9.38179e+04 Temperature Pressure (bar) Constr. rmsd 2.97257e+02 -3.32444e+01 1.89616e-04 DD step 9784499 load imb.: force 17.7% Step Time Lambda 9784500 195690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08944e+03 1.22214e+04 4.16622e+01 7.29224e+01 -9.14217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47166e+04 -1.52717e+04 -1.25984e+05 3.13340e+04 -9.46504e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -1.12758e+02 1.90390e-04 DD step 9784999 load imb.: force 17.7% Step Time Lambda 9785000 195700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98278e+03 1.21189e+04 2.74318e+01 5.50374e+01 -9.15456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47929e+04 -1.53332e+04 -1.26488e+05 3.14410e+04 -9.50466e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 -4.94774e+01 1.97732e-04 DD step 9785499 load imb.: force 19.3% Step Time Lambda 9785500 195710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02248e+03 1.23826e+04 2.26964e+01 5.66717e+01 -9.09603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53848e+04 -1.53233e+04 -1.26184e+05 3.11266e+04 -9.50573e+04 Temperature Pressure (bar) Constr. rmsd 2.97741e+02 3.73932e+01 1.93644e-04 DD step 9785999 load imb.: force 17.6% Step Time Lambda 9786000 195720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12417e+03 1.21159e+04 2.59510e+01 7.31945e+01 -9.03983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45794e+04 -1.52250e+04 -1.24863e+05 3.16887e+04 -9.31748e+04 Temperature Pressure (bar) Constr. rmsd 3.03118e+02 6.02038e+01 2.09492e-04 DD step 9786499 load imb.: force 18.4% Step Time Lambda 9786500 195730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99476e+03 1.22821e+04 3.32996e+01 5.13893e+01 -9.07505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45254e+04 -1.51479e+04 -1.25062e+05 3.15733e+04 -9.34889e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 -3.55701e+01 1.88611e-04 DD step 9786999 load imb.: force 21.8% Step Time Lambda 9787000 195740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04106e+03 1.23373e+04 3.63156e+01 6.50661e+01 -9.13090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46640e+04 -1.51815e+04 -1.25675e+05 3.12580e+04 -9.44168e+04 Temperature Pressure (bar) Constr. rmsd 2.98998e+02 -6.46727e+01 1.93456e-04 DD step 9787499 load imb.: force 21.3% Step Time Lambda 9787500 195750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07993e+03 1.23109e+04 3.90210e+01 5.30468e+01 -9.09522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42492e+04 -1.52713e+04 -1.24990e+05 3.06937e+04 -9.42962e+04 Temperature Pressure (bar) Constr. rmsd 2.93600e+02 -7.03272e+00 1.96150e-04 DD step 9787999 load imb.: force 18.8% Step Time Lambda 9788000 195760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08527e+03 1.22566e+04 3.72483e+01 5.63854e+01 -9.09988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50459e+04 -1.53106e+04 -1.25920e+05 3.18135e+04 -9.41064e+04 Temperature Pressure (bar) Constr. rmsd 3.04311e+02 4.78779e+01 2.03643e-04 DD step 9788499 load imb.: force 20.7% Step Time Lambda 9788500 195770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90178e+03 1.20315e+04 3.17799e+01 6.03421e+01 -9.10334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46405e+04 -1.50753e+04 -1.25724e+05 3.18808e+04 -9.38430e+04 Temperature Pressure (bar) Constr. rmsd 3.04955e+02 5.70953e+01 1.98784e-04 DD step 9788999 load imb.: force 18.3% Step Time Lambda 9789000 195780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02987e+03 1.19579e+04 3.43306e+01 5.65444e+01 -9.05609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41736e+04 -1.50791e+04 -1.24735e+05 3.13828e+04 -9.33521e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 -7.96357e+01 2.08081e-04 DD step 9789499 load imb.: force 20.6% Step Time Lambda 9789500 195790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98837e+03 1.23115e+04 3.64267e+01 4.17171e+01 -9.14737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49004e+04 -1.51510e+04 -1.26147e+05 3.14959e+04 -9.46512e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 -1.96091e+01 1.90359e-04 DD step 9789999 load imb.: force 18.9% Step Time Lambda 9790000 195800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95562e+03 1.22714e+04 3.59808e+01 5.26849e+01 -9.05645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48882e+04 -1.53690e+04 -1.25506e+05 3.12764e+04 -9.42297e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 -4.51118e+01 1.95604e-04 DD step 9790499 load imb.: force 19.6% Step Time Lambda 9790500 195810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05608e+03 1.20941e+04 3.61937e+01 5.90379e+01 -9.09860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49232e+04 -1.52088e+04 -1.25873e+05 3.08365e+04 -9.50361e+04 Temperature Pressure (bar) Constr. rmsd 2.94966e+02 1.73742e+01 1.97571e-04 DD step 9790999 load imb.: force 17.8% Step Time Lambda 9791000 195820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01671e+03 1.25207e+04 2.91956e+01 6.26846e+01 -9.12079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57744e+04 -1.52468e+04 -1.26600e+05 3.12138e+04 -9.53860e+04 Temperature Pressure (bar) Constr. rmsd 2.98575e+02 7.38746e+01 1.97148e-04 DD step 9791499 load imb.: force 21.6% Step Time Lambda 9791500 195830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98099e+03 1.20674e+04 3.53472e+01 4.70436e+01 -9.14418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44141e+04 -1.51131e+04 -1.25838e+05 3.15510e+04 -9.42872e+04 Temperature Pressure (bar) Constr. rmsd 3.01801e+02 9.83374e+01 1.99685e-04 DD step 9791999 load imb.: force 17.1% Step Time Lambda 9792000 195840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03552e+03 1.20487e+04 2.80810e+01 7.01249e+01 -9.06276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44705e+04 -1.52137e+04 -1.25129e+05 3.12732e+04 -9.38562e+04 Temperature Pressure (bar) Constr. rmsd 2.99143e+02 -2.43405e+01 1.97292e-04 DD step 9792499 load imb.: force 20.5% Step Time Lambda 9792500 195850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12390e+03 1.23116e+04 2.23810e+01 5.27171e+01 -9.09627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47464e+04 -1.53158e+04 -1.25514e+05 3.07739e+04 -9.47404e+04 Temperature Pressure (bar) Constr. rmsd 2.94368e+02 -1.42436e+02 1.88590e-04 DD step 9792999 load imb.: force 17.9% Step Time Lambda 9793000 195860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04598e+03 1.24098e+04 2.52938e+01 6.66754e+01 -9.14459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43735e+04 -1.52146e+04 -1.25486e+05 3.11273e+04 -9.43590e+04 Temperature Pressure (bar) Constr. rmsd 2.97748e+02 -6.91425e+01 1.99328e-04 DD step 9793499 load imb.: force 17.2% Step Time Lambda 9793500 195870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14791e+03 1.21550e+04 3.14561e+01 4.81014e+01 -9.14522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48847e+04 -1.52350e+04 -1.26190e+05 3.17864e+04 -9.44031e+04 Temperature Pressure (bar) Constr. rmsd 3.04053e+02 -1.74760e+01 1.97908e-04 DD step 9793999 load imb.: force 18.2% Step Time Lambda 9794000 195880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03402e+03 1.21250e+04 3.11195e+01 5.94434e+01 -9.09581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41991e+04 -1.49949e+04 -1.24903e+05 3.09739e+04 -9.39286e+04 Temperature Pressure (bar) Constr. rmsd 2.96281e+02 8.77408e+01 1.92280e-04 DD step 9794499 load imb.: force 20.1% Step Time Lambda 9794500 195890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00323e+03 1.22693e+04 2.61988e+01 7.00546e+01 -9.11809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52644e+04 -1.52962e+04 -1.26373e+05 3.16370e+04 -9.47357e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 2.14760e+01 1.88577e-04 DD step 9794999 load imb.: force 19.8% Step Time Lambda 9795000 195900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78182e+03 1.25050e+04 2.30439e+01 4.66002e+01 -9.14792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49041e+04 -1.52697e+04 -1.26297e+05 3.12910e+04 -9.50056e+04 Temperature Pressure (bar) Constr. rmsd 2.99314e+02 -7.32512e+01 2.05176e-04 DD step 9795499 load imb.: force 22.0% Step Time Lambda 9795500 195910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07644e+03 1.21124e+04 2.17353e+01 5.12045e+01 -9.18714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41443e+04 -1.50424e+04 -1.25796e+05 3.12273e+04 -9.45690e+04 Temperature Pressure (bar) Constr. rmsd 2.98705e+02 4.98084e+00 1.93110e-04 DD step 9795999 load imb.: force 20.5% Step Time Lambda 9796000 195920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10204e+03 1.21861e+04 3.13604e+01 5.82557e+01 -9.05281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52207e+04 -1.53455e+04 -1.25717e+05 3.15998e+04 -9.41168e+04 Temperature Pressure (bar) Constr. rmsd 3.02267e+02 8.73860e+01 2.02260e-04 DD step 9796499 load imb.: force 19.4% Step Time Lambda 9796500 195930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21050e+03 1.22938e+04 2.60693e+01 5.93872e+01 -9.12364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49680e+04 -1.53273e+04 -1.25942e+05 3.12449e+04 -9.46971e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 -7.05130e+00 2.01205e-04 DD step 9796999 load imb.: force 22.1% Step Time Lambda 9797000 195940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18347e+03 1.22993e+04 2.67261e+01 5.39958e+01 -9.11870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51109e+04 -1.52427e+04 -1.25977e+05 3.12907e+04 -9.46865e+04 Temperature Pressure (bar) Constr. rmsd 2.99311e+02 9.80723e+01 2.05099e-04 DD step 9797499 load imb.: force 21.8% Step Time Lambda 9797500 195950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81627e+03 1.23259e+04 3.04740e+01 6.53934e+01 -9.09065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52101e+04 -1.52293e+04 -1.26108e+05 3.12337e+04 -9.48742e+04 Temperature Pressure (bar) Constr. rmsd 2.98766e+02 2.35732e+01 2.13359e-04 DD step 9797999 load imb.: force 17.2% Step Time Lambda 9798000 195960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07713e+03 1.22895e+04 3.72136e+01 9.03169e+01 -9.06437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52291e+04 -1.51986e+04 -1.25577e+05 3.13887e+04 -9.41886e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 -3.44253e+01 1.89520e-04 DD step 9798499 load imb.: force 17.4% Step Time Lambda 9798500 195970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76559e+03 1.23393e+04 1.99368e+01 5.51518e+01 -9.07670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47315e+04 -1.52376e+04 -1.25556e+05 3.15945e+04 -9.39617e+04 Temperature Pressure (bar) Constr. rmsd 3.02216e+02 -4.25562e+01 1.85749e-04 DD step 9798999 load imb.: force 17.9% Step Time Lambda 9799000 195980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06296e+03 1.22390e+04 3.22937e+01 4.54891e+01 -9.14480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48623e+04 -1.52970e+04 -1.26228e+05 3.11294e+04 -9.50982e+04 Temperature Pressure (bar) Constr. rmsd 2.97768e+02 1.06313e+01 2.00610e-04 DD step 9799499 load imb.: force 18.1% Step Time Lambda 9799500 195990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03247e+03 1.24492e+04 3.10471e+01 8.92369e+01 -9.13717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49270e+04 -1.52379e+04 -1.25935e+05 3.15526e+04 -9.43820e+04 Temperature Pressure (bar) Constr. rmsd 3.01816e+02 5.51162e+00 1.96335e-04 DD step 9799999 load imb.: force 19.4% Step Time Lambda 9800000 196000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04879e+03 1.22721e+04 2.91163e+01 8.65564e+01 -9.11363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49306e+04 -1.53640e+04 -1.25994e+05 3.13632e+04 -9.46312e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 1.77474e+00 2.02732e-04 DD step 9800499 load imb.: force 21.3% Step Time Lambda 9800500 196010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91529e+03 1.21263e+04 2.50128e+01 7.77566e+01 -9.14033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47534e+04 -1.50474e+04 -1.26060e+05 3.13686e+04 -9.46911e+04 Temperature Pressure (bar) Constr. rmsd 3.00056e+02 1.13689e+01 1.97011e-04 DD step 9800999 load imb.: force 22.3% Step Time Lambda 9801000 196020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14392e+03 1.23892e+04 2.95050e+01 8.31025e+01 -9.11884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46378e+04 -1.51964e+04 -1.25377e+05 3.15876e+04 -9.37892e+04 Temperature Pressure (bar) Constr. rmsd 3.02151e+02 -6.58672e+01 2.16908e-04 DD step 9801499 load imb.: force 22.7% Step Time Lambda 9801500 196030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86970e+03 1.21566e+04 2.82821e+01 6.90649e+01 -9.05429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48007e+04 -1.52537e+04 -1.25474e+05 3.14813e+04 -9.39924e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 -1.61384e+01 1.94647e-04 DD step 9801999 load imb.: force 20.6% Step Time Lambda 9802000 196040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94825e+03 1.22440e+04 1.72979e+01 5.08929e+01 -9.09334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47218e+04 -1.53328e+04 -1.25728e+05 3.17974e+04 -9.39301e+04 Temperature Pressure (bar) Constr. rmsd 3.04158e+02 -2.73385e+01 1.94964e-04 DD step 9802499 load imb.: force 18.7% Step Time Lambda 9802500 196050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84244e+03 1.24399e+04 1.98017e+01 7.04352e+01 -9.09827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45415e+04 -1.52317e+04 -1.25383e+05 3.11080e+04 -9.42754e+04 Temperature Pressure (bar) Constr. rmsd 2.97563e+02 -3.76748e+01 1.94402e-04 DD step 9802999 load imb.: force 21.1% Step Time Lambda 9803000 196060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14424e+03 1.21501e+04 3.31852e+01 6.47862e+01 -9.10891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48717e+04 -1.52486e+04 -1.25817e+05 3.15497e+04 -9.42675e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 -7.14677e+00 1.96078e-04 DD step 9803499 load imb.: force 17.5% Step Time Lambda 9803500 196070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98645e+03 1.23762e+04 3.20242e+01 6.58558e+01 -9.15369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49788e+04 -1.53517e+04 -1.26407e+05 3.15363e+04 -9.48705e+04 Temperature Pressure (bar) Constr. rmsd 3.01660e+02 -7.72361e+01 2.03347e-04 DD step 9803999 load imb.: force 16.6% Step Time Lambda 9804000 196080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99089e+03 1.22288e+04 2.16941e+01 7.50449e+01 -9.11697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47166e+04 -1.52029e+04 -1.25773e+05 3.16039e+04 -9.41690e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 -8.41782e+01 1.93209e-04 DD step 9804499 load imb.: force 18.4% Step Time Lambda 9804500 196090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15293e+03 1.23262e+04 3.48826e+01 6.32997e+01 -9.11608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.52779e+04 -1.25641e+05 3.12630e+04 -9.43780e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 6.73440e+01 1.97393e-04 DD step 9804999 load imb.: force 20.7% Step Time Lambda 9805000 196100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97468e+03 1.24636e+04 3.65009e+01 7.51559e+01 -9.07414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51930e+04 -1.52636e+04 -1.25648e+05 3.14691e+04 -9.41790e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 8.69013e+01 1.96434e-04 DD step 9805499 load imb.: force 21.0% Step Time Lambda 9805500 196110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15385e+03 1.22900e+04 3.16766e+01 7.05257e+01 -9.11092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45079e+04 -1.52143e+04 -1.25285e+05 3.11124e+04 -9.41730e+04 Temperature Pressure (bar) Constr. rmsd 2.97605e+02 -2.53853e+01 1.88846e-04 DD step 9805999 load imb.: force 19.6% Step Time Lambda 9806000 196120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97099e+03 1.23629e+04 1.55144e+01 8.31789e+01 -9.05848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45591e+04 -1.52129e+04 -1.24924e+05 3.18371e+04 -9.30870e+04 Temperature Pressure (bar) Constr. rmsd 3.04538e+02 -1.66734e+01 2.04621e-04 DD step 9806499 load imb.: force 17.8% Step Time Lambda 9806500 196130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00180e+03 1.20683e+04 2.10990e+01 8.06541e+01 -9.10501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46366e+04 -1.50858e+04 -1.25601e+05 3.10376e+04 -9.45630e+04 Temperature Pressure (bar) Constr. rmsd 2.96890e+02 1.85346e+02 1.95060e-04 DD step 9806999 load imb.: force 21.6% Step Time Lambda 9807000 196140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08981e+03 1.20040e+04 2.42519e+01 6.72079e+01 -9.09891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44895e+04 -1.50547e+04 -1.25348e+05 3.13897e+04 -9.39584e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 -2.21496e+00 1.99276e-04 DD step 9807499 load imb.: force 20.6% Step Time Lambda 9807500 196150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21992e+03 1.23677e+04 3.77391e+01 7.12745e+01 -9.15202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48057e+04 -1.53652e+04 -1.25994e+05 3.12484e+04 -9.47460e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 -3.16386e+01 2.01800e-04 DD step 9807999 load imb.: force 19.0% Step Time Lambda 9808000 196160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89073e+03 1.23089e+04 2.54098e+01 7.52070e+01 -9.09135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52274e+04 -1.52168e+04 -1.26058e+05 3.12244e+04 -9.48332e+04 Temperature Pressure (bar) Constr. rmsd 2.98676e+02 -8.62766e+01 1.98792e-04 DD step 9808499 load imb.: force 20.2% Step Time Lambda 9808500 196170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02811e+03 1.21170e+04 2.26208e+01 6.57125e+01 -9.12368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50617e+04 -1.52951e+04 -1.26360e+05 3.17278e+04 -9.46324e+04 Temperature Pressure (bar) Constr. rmsd 3.03492e+02 2.53698e+01 1.97868e-04 DD step 9808999 load imb.: force 18.8% Step Time Lambda 9809000 196180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05427e+03 1.22786e+04 2.39384e+01 8.96217e+01 -9.13783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55151e+04 -1.53087e+04 -1.26756e+05 3.14761e+04 -9.52795e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 -1.74692e+01 1.93331e-04 DD step 9809499 load imb.: force 17.9% Step Time Lambda 9809500 196190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00257e+03 1.20370e+04 3.92892e+01 7.73301e+01 -9.16445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43089e+04 -1.52201e+04 -1.26017e+05 3.10898e+04 -9.49277e+04 Temperature Pressure (bar) Constr. rmsd 2.97389e+02 5.37110e+01 1.99392e-04 DD step 9809999 load imb.: force 23.1% Step Time Lambda 9810000 196200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00931e+03 1.21816e+04 2.88490e+01 7.17340e+01 -9.09504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46409e+04 -1.51493e+04 -1.25449e+05 3.10433e+04 -9.44058e+04 Temperature Pressure (bar) Constr. rmsd 2.96944e+02 2.40415e+01 1.87526e-04 DD step 9810499 load imb.: force 19.1% Step Time Lambda 9810500 196210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97130e+03 1.23175e+04 3.57307e+01 6.18274e+01 -9.19706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50689e+04 -1.53914e+04 -1.27044e+05 3.11764e+04 -9.58680e+04 Temperature Pressure (bar) Constr. rmsd 2.98218e+02 2.50623e+01 2.10406e-04 DD step 9810999 load imb.: force 17.0% Step Time Lambda 9811000 196220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05373e+03 1.20959e+04 2.78679e+01 4.36090e+01 -9.10956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45634e+04 -1.51955e+04 -1.25633e+05 3.15557e+04 -9.40776e+04 Temperature Pressure (bar) Constr. rmsd 3.01846e+02 -9.36563e+00 2.01174e-04 DD step 9811499 load imb.: force 19.2% Step Time Lambda 9811500 196230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88200e+03 1.22427e+04 2.22136e+01 9.23941e+01 -9.09279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46862e+04 -1.51755e+04 -1.25550e+05 3.19332e+04 -9.36171e+04 Temperature Pressure (bar) Constr. rmsd 3.05456e+02 -1.82883e+01 1.93731e-04 DD step 9811999 load imb.: force 15.9% Step Time Lambda 9812000 196240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97681e+03 1.21160e+04 3.79425e+01 4.68512e+01 -9.09655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49189e+04 -1.51576e+04 -1.25864e+05 3.16557e+04 -9.42087e+04 Temperature Pressure (bar) Constr. rmsd 3.02802e+02 -3.46669e+01 1.90046e-04 DD step 9812499 load imb.: force 19.2% Step Time Lambda 9812500 196250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99193e+03 1.21781e+04 2.20709e+01 5.20329e+01 -9.08511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46815e+04 -1.51367e+04 -1.25425e+05 3.13818e+04 -9.40433e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 2.66586e+01 1.91587e-04 DD step 9812999 load imb.: force 18.1% Step Time Lambda 9813000 196260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98657e+03 1.21332e+04 3.89537e+01 5.17220e+01 -9.17839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42228e+04 -1.50666e+04 -1.25863e+05 3.16712e+04 -9.41915e+04 Temperature Pressure (bar) Constr. rmsd 3.02951e+02 -8.74311e+01 2.02788e-04 DD step 9813499 load imb.: force 18.8% Step Time Lambda 9813500 196270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05392e+03 1.21975e+04 2.25419e+01 6.92215e+01 -9.09873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51802e+04 -1.51302e+04 -1.25955e+05 3.16962e+04 -9.42583e+04 Temperature Pressure (bar) Constr. rmsd 3.03190e+02 3.18693e+01 1.97436e-04 DD step 9813999 load imb.: force 22.3% Step Time Lambda 9814000 196280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08605e+03 1.21785e+04 2.18085e+01 5.42674e+01 -9.05435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49617e+04 -1.51294e+04 -1.25294e+05 3.13022e+04 -9.39918e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 1.27953e+01 1.98188e-04 DD step 9814499 load imb.: force 17.9% Step Time Lambda 9814500 196290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11792e+03 1.21598e+04 2.64808e+01 5.78027e+01 -9.06743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44002e+04 -1.51763e+04 -1.24889e+05 3.16985e+04 -9.31903e+04 Temperature Pressure (bar) Constr. rmsd 3.03211e+02 1.51668e+01 2.06220e-04 DD step 9814999 load imb.: force 19.9% Step Time Lambda 9815000 196300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94629e+03 1.22817e+04 2.36191e+01 6.41686e+01 -9.14418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43302e+04 -1.51579e+04 -1.25614e+05 3.13848e+04 -9.42293e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 9.61461e+01 2.02941e-04 DD step 9815499 load imb.: force 21.9% Step Time Lambda 9815500 196310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02679e+03 1.22464e+04 2.76292e+01 4.73363e+01 -9.12675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49337e+04 -1.51659e+04 -1.26019e+05 3.13564e+04 -9.46626e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 -1.12984e+01 2.01889e-04 DD step 9815999 load imb.: force 21.8% Step Time Lambda 9816000 196320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10243e+03 1.22239e+04 2.92486e+01 6.17662e+01 -9.08340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45247e+04 -1.53041e+04 -1.25246e+05 3.11228e+04 -9.41227e+04 Temperature Pressure (bar) Constr. rmsd 2.97705e+02 4.26847e-01 2.00679e-04 DD step 9816499 load imb.: force 19.5% Step Time Lambda 9816500 196330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00972e+03 1.23759e+04 2.56078e+01 6.70044e+01 -9.15173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47232e+04 -1.51796e+04 -1.25942e+05 3.23871e+04 -9.35547e+04 Temperature Pressure (bar) Constr. rmsd 3.09799e+02 -9.36772e+01 2.14914e-04 DD step 9816999 load imb.: force 22.6% Step Time Lambda 9817000 196340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93120e+03 1.20231e+04 2.70279e+01 6.23581e+01 -9.07113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43021e+04 -1.50867e+04 -1.25056e+05 3.15267e+04 -9.35296e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 -1.00302e+01 2.00912e-04 DD step 9817499 load imb.: force 20.4% Step Time Lambda 9817500 196350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22201e+03 1.21989e+04 4.45585e+01 6.14667e+01 -9.12247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45434e+04 -1.52740e+04 -1.25515e+05 3.17112e+04 -9.38040e+04 Temperature Pressure (bar) Constr. rmsd 3.03333e+02 -1.31505e+02 1.94758e-04 DD step 9817999 load imb.: force 22.0% Step Time Lambda 9818000 196360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10376e+03 1.22855e+04 1.98557e+01 6.23896e+01 -9.13532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44268e+04 -1.53881e+04 -1.25697e+05 3.13103e+04 -9.43862e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 -5.48102e+01 1.91250e-04 DD step 9818499 load imb.: force 20.6% Step Time Lambda 9818500 196370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30353e+03 1.18929e+04 4.99855e+01 5.29901e+01 -9.18305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39542e+04 -1.51335e+04 -1.25619e+05 3.11804e+04 -9.44383e+04 Temperature Pressure (bar) Constr. rmsd 2.98256e+02 5.46024e+01 1.84130e-04 DD step 9818999 load imb.: force 21.6% Step Time Lambda 9819000 196380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01189e+03 1.22963e+04 2.35071e+01 5.41742e+01 -9.13732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46806e+04 -1.53779e+04 -1.26046e+05 3.13858e+04 -9.46601e+04 Temperature Pressure (bar) Constr. rmsd 3.00220e+02 -5.55767e+01 2.02772e-04 DD step 9819499 load imb.: force 19.4% Step Time Lambda 9819500 196390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18810e+03 1.23898e+04 2.27969e+01 6.44984e+01 -9.10317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50296e+04 -1.53695e+04 -1.25766e+05 3.17256e+04 -9.40400e+04 Temperature Pressure (bar) Constr. rmsd 3.03471e+02 -5.85594e+01 2.06657e-04 DD step 9819999 load imb.: force 19.7% Step Time Lambda 9820000 196400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14919e+03 1.20926e+04 3.04163e+01 7.06329e+01 -9.10670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43351e+04 -1.53420e+04 -1.25401e+05 3.17433e+04 -9.36580e+04 Temperature Pressure (bar) Constr. rmsd 3.03640e+02 -1.27756e+01 1.95823e-04 DD step 9820499 load imb.: force 20.2% Step Time Lambda 9820500 196410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10304e+03 1.21232e+04 2.30792e+01 6.38716e+01 -9.08394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44622e+04 -1.52627e+04 -1.25251e+05 3.15979e+04 -9.36532e+04 Temperature Pressure (bar) Constr. rmsd 3.02249e+02 -5.03662e+01 2.00974e-04 DD step 9820999 load imb.: force 19.4% Step Time Lambda 9821000 196420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09894e+03 1.19600e+04 3.04557e+01 6.03000e+01 -9.11554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43999e+04 -1.51203e+04 -1.25526e+05 3.12549e+04 -9.42711e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 -9.15685e+00 1.91823e-04 DD step 9821499 load imb.: force 18.8% Step Time Lambda 9821500 196430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91069e+03 1.23544e+04 2.34531e+01 6.59698e+01 -9.07598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49552e+04 -1.53004e+04 -1.25661e+05 3.12461e+04 -9.44148e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 7.27322e+01 1.88297e-04 DD step 9821999 load imb.: force 23.9% Step Time Lambda 9822000 196440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05579e+03 1.23771e+04 1.81463e+01 4.66338e+01 -9.06032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55959e+04 -1.53290e+04 -1.26030e+05 3.15274e+04 -9.45030e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -4.55854e+01 1.89168e-04 DD step 9822499 load imb.: force 20.9% Step Time Lambda 9822500 196450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95569e+03 1.18693e+04 2.76485e+01 8.05732e+01 -9.12166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46324e+04 -1.50424e+04 -1.25958e+05 3.09299e+04 -9.50282e+04 Temperature Pressure (bar) Constr. rmsd 2.95860e+02 2.05959e+01 1.88743e-04 DD step 9822999 load imb.: force 21.9% Step Time Lambda 9823000 196460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04531e+03 1.24103e+04 3.77436e+01 6.43760e+01 -9.14024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54099e+04 -1.53069e+04 -1.26561e+05 3.12520e+04 -9.53095e+04 Temperature Pressure (bar) Constr. rmsd 2.98941e+02 4.50013e+01 1.97874e-04 DD step 9823499 load imb.: force 21.0% Step Time Lambda 9823500 196470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88971e+03 1.22241e+04 3.10567e+01 5.50887e+01 -9.04990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45616e+04 -1.51320e+04 -1.24993e+05 3.11560e+04 -9.38367e+04 Temperature Pressure (bar) Constr. rmsd 2.98022e+02 1.09030e+02 1.93094e-04 DD step 9823999 load imb.: force 18.5% Step Time Lambda 9824000 196480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93993e+03 1.21203e+04 2.80197e+01 7.16425e+01 -9.15510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45775e+04 -1.51200e+04 -1.26089e+05 3.16324e+04 -9.44563e+04 Temperature Pressure (bar) Constr. rmsd 3.02579e+02 7.00211e+00 1.95870e-04 DD step 9824499 load imb.: force 21.5% Step Time Lambda 9824500 196490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05142e+03 1.21506e+04 3.72215e+01 5.94254e+01 -9.08386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48782e+04 -1.53246e+04 -1.25743e+05 3.17179e+04 -9.40249e+04 Temperature Pressure (bar) Constr. rmsd 3.03397e+02 -7.01344e+01 1.88368e-04 DD step 9824999 load imb.: force 16.0% Step Time Lambda 9825000 196500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99149e+03 1.22918e+04 4.47093e+01 8.35246e+01 -9.13911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42427e+04 -1.52527e+04 -1.25475e+05 3.14070e+04 -9.40679e+04 Temperature Pressure (bar) Constr. rmsd 3.00424e+02 -3.13802e+01 1.99320e-04 DD step 9825499 load imb.: force 18.5% Step Time Lambda 9825500 196510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15800e+03 1.22074e+04 2.37469e+01 5.59895e+01 -9.08597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48459e+04 -1.51648e+04 -1.25425e+05 3.15807e+04 -9.38446e+04 Temperature Pressure (bar) Constr. rmsd 3.02085e+02 9.18173e+00 2.01496e-04 DD step 9825999 load imb.: force 19.8% Step Time Lambda 9826000 196520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07119e+03 1.24861e+04 1.93396e+01 7.23175e+01 -9.13085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53758e+04 -1.54226e+04 -1.26458e+05 3.16164e+04 -9.48416e+04 Temperature Pressure (bar) Constr. rmsd 3.02426e+02 6.61245e+01 1.92306e-04 DD step 9826499 load imb.: force 19.6% Step Time Lambda 9826500 196530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08456e+03 1.22484e+04 3.06435e+01 6.21706e+01 -9.12740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52909e+04 -1.51922e+04 -1.26331e+05 3.17664e+04 -9.45650e+04 Temperature Pressure (bar) Constr. rmsd 3.03861e+02 2.13214e+01 1.98717e-04 DD step 9826999 load imb.: force 20.9% Step Time Lambda 9827000 196540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97776e+03 1.23576e+04 3.16387e+01 9.97993e+01 -9.09922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51941e+04 -1.53413e+04 -1.26061e+05 3.15780e+04 -9.44830e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 4.68884e+01 1.96267e-04 DD step 9827499 load imb.: force 24.3% Step Time Lambda 9827500 196550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01367e+03 1.23489e+04 2.68025e+01 5.48962e+01 -9.09653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48251e+04 -1.52951e+04 -1.25641e+05 3.18996e+04 -9.37416e+04 Temperature Pressure (bar) Constr. rmsd 3.05135e+02 7.39240e+01 1.99836e-04 DD step 9827999 load imb.: force 21.0% Step Time Lambda 9828000 196560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09646e+03 1.24548e+04 1.92656e+01 5.72315e+01 -9.07021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55793e+04 -1.54530e+04 -1.26107e+05 3.19132e+04 -9.41935e+04 Temperature Pressure (bar) Constr. rmsd 3.05265e+02 -8.93388e-01 2.06467e-04 DD step 9828499 load imb.: force 16.5% Step Time Lambda 9828500 196570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16017e+03 1.22435e+04 6.59341e+01 7.33926e+01 -9.09327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52747e+04 -1.53313e+04 -1.25996e+05 3.14411e+04 -9.45546e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 4.45935e+01 2.09299e-04 DD step 9828999 load imb.: force 18.7% Step Time Lambda 9829000 196580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05097e+03 1.22106e+04 2.99814e+01 7.35003e+01 -9.07031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48625e+04 -1.52585e+04 -1.25459e+05 3.19490e+04 -9.35100e+04 Temperature Pressure (bar) Constr. rmsd 3.05608e+02 3.42440e+01 2.02390e-04 DD step 9829499 load imb.: force 21.1% Step Time Lambda 9829500 196590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99926e+03 1.20689e+04 1.83456e+01 5.87312e+01 -9.11336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45756e+04 -1.52208e+04 -1.25785e+05 3.18526e+04 -9.39322e+04 Temperature Pressure (bar) Constr. rmsd 3.04686e+02 6.52084e+01 2.11962e-04 DD step 9829999 load imb.: force 21.8% Step Time Lambda 9830000 196600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87390e+03 1.20888e+04 2.74097e+01 5.61801e+01 -9.10825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45688e+04 -1.51438e+04 -1.25749e+05 3.14460e+04 -9.43028e+04 Temperature Pressure (bar) Constr. rmsd 3.00796e+02 4.13751e+01 2.02036e-04 DD step 9830499 load imb.: force 23.2% Step Time Lambda 9830500 196610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16743e+03 1.24097e+04 4.34348e+01 4.95529e+01 -9.05439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53788e+04 -1.53725e+04 -1.25625e+05 3.16901e+04 -9.39349e+04 Temperature Pressure (bar) Constr. rmsd 3.03131e+02 -8.23519e+01 2.11872e-04 DD step 9830999 load imb.: force 21.7% Step Time Lambda 9831000 196620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22069e+03 1.21900e+04 4.09988e+01 4.75732e+01 -9.09907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51989e+04 -1.54321e+04 -1.26122e+05 3.12378e+04 -9.48847e+04 Temperature Pressure (bar) Constr. rmsd 2.98804e+02 -3.84303e+01 1.99912e-04 DD step 9831499 load imb.: force 19.6% Step Time Lambda 9831500 196630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93840e+03 1.23343e+04 3.86493e+01 5.97217e+01 -9.12613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47994e+04 -1.54224e+04 -1.26112e+05 3.19209e+04 -9.41910e+04 Temperature Pressure (bar) Constr. rmsd 3.05339e+02 -2.47683e+01 2.06137e-04 DD step 9831999 load imb.: force 19.4% Step Time Lambda 9832000 196640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09943e+03 1.22772e+04 2.78563e+01 5.21693e+01 -9.10246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50494e+04 -1.53247e+04 -1.25942e+05 3.10073e+04 -9.49347e+04 Temperature Pressure (bar) Constr. rmsd 2.96600e+02 -4.17237e+01 1.92005e-04 DD step 9832499 load imb.: force 17.7% Step Time Lambda 9832500 196650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83926e+03 1.20901e+04 1.83053e+01 5.79840e+01 -9.08364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45595e+04 -1.50578e+04 -1.25448e+05 3.15345e+04 -9.39136e+04 Temperature Pressure (bar) Constr. rmsd 3.01643e+02 3.45846e+01 1.91854e-04 DD step 9832999 load imb.: force 22.4% Step Time Lambda 9833000 196660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96120e+03 1.26788e+04 2.54853e+01 5.22254e+01 -9.09042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58002e+04 -1.54811e+04 -1.26468e+05 3.16551e+04 -9.48127e+04 Temperature Pressure (bar) Constr. rmsd 3.02797e+02 8.31499e+01 1.98472e-04 DD step 9833499 load imb.: force 23.0% Step Time Lambda 9833500 196670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12101e+03 1.22846e+04 1.26865e+01 7.23966e+01 -9.13998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47556e+04 -1.52487e+04 -1.25913e+05 3.18504e+04 -9.40630e+04 Temperature Pressure (bar) Constr. rmsd 3.04665e+02 -9.79909e+01 1.99239e-04 DD step 9833999 load imb.: force 16.1% Step Time Lambda 9834000 196680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06374e+03 1.18275e+04 2.71596e+01 4.95450e+01 -9.15601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39297e+04 -1.50303e+04 -1.25552e+05 3.13393e+04 -9.42128e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 -1.08571e+02 1.81602e-04 DD step 9834499 load imb.: force 16.5% Step Time Lambda 9834500 196690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02166e+03 1.21722e+04 1.51668e+01 4.79891e+01 -9.16052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45172e+04 -1.51710e+04 -1.26036e+05 3.15683e+04 -9.44681e+04 Temperature Pressure (bar) Constr. rmsd 3.01966e+02 -5.61002e+01 2.05424e-04 DD step 9834999 load imb.: force 21.2% Step Time Lambda 9835000 196700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98773e+03 1.24107e+04 2.40250e+01 5.74396e+01 -9.09886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53755e+04 -1.54571e+04 -1.26341e+05 3.13914e+04 -9.49499e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 7.13592e+01 2.12721e-04 DD step 9835499 load imb.: force 23.0% Step Time Lambda 9835500 196710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88950e+03 1.21704e+04 2.32503e+01 6.76600e+01 -9.06519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48632e+04 -1.52158e+04 -1.25580e+05 3.09621e+04 -9.46181e+04 Temperature Pressure (bar) Constr. rmsd 2.96167e+02 1.03161e+02 1.95157e-04 DD step 9835999 load imb.: force 20.8% Step Time Lambda 9836000 196720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88882e+03 1.24642e+04 4.00296e+01 7.28185e+01 -9.13230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47328e+04 -1.52086e+04 -1.25799e+05 3.15928e+04 -9.42057e+04 Temperature Pressure (bar) Constr. rmsd 3.02201e+02 -2.79307e+01 2.01867e-04 DD step 9836499 load imb.: force 17.7% Step Time Lambda 9836500 196730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97935e+03 1.21861e+04 2.27483e+01 7.00832e+01 -9.12595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46665e+04 -1.52786e+04 -1.25946e+05 3.16240e+04 -9.43223e+04 Temperature Pressure (bar) Constr. rmsd 3.02499e+02 -3.46795e+01 2.00392e-04 DD step 9836999 load imb.: force 18.5% Step Time Lambda 9837000 196740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82638e+03 1.21632e+04 2.71181e+01 4.86929e+01 -9.06285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46796e+04 -1.51236e+04 -1.25366e+05 3.12231e+04 -9.41433e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 7.35327e+01 1.92125e-04 DD step 9837499 load imb.: force 21.0% Step Time Lambda 9837500 196750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92036e+03 1.21307e+04 2.79443e+01 7.28501e+01 -9.07625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45237e+04 -1.51463e+04 -1.25281e+05 3.11082e+04 -9.41724e+04 Temperature Pressure (bar) Constr. rmsd 2.97565e+02 -6.41840e+01 1.86808e-04 DD step 9837999 load imb.: force 21.6% Step Time Lambda 9838000 196760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04086e+03 1.21670e+04 3.19296e+01 5.54127e+01 -9.12870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49746e+04 -1.52505e+04 -1.26217e+05 3.11638e+04 -9.50531e+04 Temperature Pressure (bar) Constr. rmsd 2.98097e+02 4.56352e+01 2.00251e-04 DD step 9838499 load imb.: force 17.8% Step Time Lambda 9838500 196770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03926e+03 1.22740e+04 2.32048e+01 5.94738e+01 -9.05788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46270e+04 -1.52288e+04 -1.25039e+05 3.15984e+04 -9.34402e+04 Temperature Pressure (bar) Constr. rmsd 3.02254e+02 3.14909e+01 1.97837e-04 DD step 9838999 load imb.: force 17.3% Step Time Lambda 9839000 196780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13054e+03 1.21608e+04 3.45961e+01 7.49852e+01 -9.07592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51396e+04 -1.51874e+04 -1.25685e+05 3.12088e+04 -9.44765e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 1.94233e+01 2.00254e-04 DD step 9839499 load imb.: force 17.9% Step Time Lambda 9839500 196790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21210e+03 1.21956e+04 2.52050e+01 7.02241e+01 -9.13955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46781e+04 -1.52822e+04 -1.25853e+05 3.17580e+04 -9.40947e+04 Temperature Pressure (bar) Constr. rmsd 3.03780e+02 4.63924e+01 2.05998e-04 DD step 9839999 load imb.: force 19.7% Step Time Lambda 9840000 196800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07317e+03 1.22741e+04 2.27285e+01 4.90473e+01 -9.12630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46944e+04 -1.52479e+04 -1.25786e+05 3.14490e+04 -9.43372e+04 Temperature Pressure (bar) Constr. rmsd 3.00825e+02 -8.12978e+00 1.99054e-04 DD step 9840499 load imb.: force 17.0% Step Time Lambda 9840500 196810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10529e+03 1.23947e+04 2.51303e+01 5.78512e+01 -9.11694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49074e+04 -1.53133e+04 -1.25807e+05 3.13274e+04 -9.44797e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 2.75871e+01 1.92893e-04 DD step 9840999 load imb.: force 19.7% Step Time Lambda 9841000 196820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11612e+03 1.22536e+04 3.35383e+01 5.25256e+01 -9.21065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43916e+04 -1.52870e+04 -1.26329e+05 3.13747e+04 -9.49545e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 -6.05059e+01 1.90846e-04 DD step 9841499 load imb.: force 19.9% Step Time Lambda 9841500 196830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16364e+03 1.23681e+04 4.90565e+01 7.92822e+01 -9.12730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50083e+04 -1.53164e+04 -1.25938e+05 3.14649e+04 -9.44727e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 -2.54212e+01 1.87700e-04 DD step 9841999 load imb.: force 21.1% Step Time Lambda 9842000 196840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31942e+03 1.22598e+04 2.44904e+01 5.60520e+01 -9.13061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48586e+04 -1.53995e+04 -1.25904e+05 3.13526e+04 -9.45518e+04 Temperature Pressure (bar) Constr. rmsd 2.99903e+02 4.67354e+01 1.94432e-04 DD step 9842499 load imb.: force 21.0% Step Time Lambda 9842500 196850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22072e+03 1.23722e+04 2.73074e+01 6.32631e+01 -9.14645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51310e+04 -1.53388e+04 -1.26251e+05 3.09115e+04 -9.53393e+04 Temperature Pressure (bar) Constr. rmsd 2.95684e+02 -1.08093e+02 1.99456e-04 DD step 9842999 load imb.: force 18.4% Step Time Lambda 9843000 196860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21948e+03 1.22858e+04 2.25614e+01 6.95775e+01 -9.11095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45545e+04 -1.52827e+04 -1.25349e+05 3.12329e+04 -9.41164e+04 Temperature Pressure (bar) Constr. rmsd 2.98758e+02 2.38207e+01 1.87182e-04 DD step 9843499 load imb.: force 21.2% Step Time Lambda 9843500 196870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16288e+03 1.25447e+04 3.08504e+01 6.12122e+01 -9.17242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51742e+04 -1.53762e+04 -1.26475e+05 3.15854e+04 -9.48895e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 5.35860e+01 2.01031e-04 DD step 9843999 load imb.: force 19.1% Step Time Lambda 9844000 196880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94329e+03 1.22687e+04 2.65866e+01 5.80499e+01 -9.15814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42953e+04 -1.51423e+04 -1.25722e+05 3.13812e+04 -9.43412e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 1.70326e+01 1.79881e-04 DD step 9844499 load imb.: force 19.2% Step Time Lambda 9844500 196890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29293e+03 1.23707e+04 3.19499e+01 5.75085e+01 -9.14988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48213e+04 -1.53805e+04 -1.25947e+05 3.19066e+04 -9.40408e+04 Temperature Pressure (bar) Constr. rmsd 3.05202e+02 4.86743e+01 2.05611e-04 DD step 9844999 load imb.: force 18.9% Step Time Lambda 9845000 196900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83424e+03 1.22577e+04 3.43221e+01 7.06679e+01 -9.10217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50258e+04 -1.52146e+04 -1.26065e+05 3.15565e+04 -9.45088e+04 Temperature Pressure (bar) Constr. rmsd 3.01853e+02 1.10134e+01 1.86061e-04 DD step 9845499 load imb.: force 19.7% Step Time Lambda 9845500 196910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08107e+03 1.21331e+04 2.61341e+01 6.77710e+01 -9.20881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43978e+04 -1.52556e+04 -1.26434e+05 3.16601e+04 -9.47735e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 -8.06702e+01 2.03575e-04 DD step 9845999 load imb.: force 22.5% Step Time Lambda 9846000 196920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94886e+03 1.22062e+04 2.75607e+01 5.51026e+01 -9.05859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50917e+04 -1.53832e+04 -1.25823e+05 3.19527e+04 -9.38705e+04 Temperature Pressure (bar) Constr. rmsd 3.05643e+02 -1.10716e+02 1.97436e-04 DD step 9846499 load imb.: force 19.4% Step Time Lambda 9846500 196930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90150e+03 1.22933e+04 3.24324e+01 7.75499e+01 -9.13902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45125e+04 -1.51588e+04 -1.25757e+05 3.17599e+04 -9.39968e+04 Temperature Pressure (bar) Constr. rmsd 3.03799e+02 5.52552e+01 1.95090e-04 DD step 9846999 load imb.: force 23.8% Step Time Lambda 9847000 196940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26796e+03 1.20833e+04 3.86046e+01 5.83743e+01 -9.09785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45734e+04 -1.52506e+04 -1.25354e+05 3.15528e+04 -9.38015e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 -2.92802e+01 1.98905e-04 DD step 9847499 load imb.: force 20.6% Step Time Lambda 9847500 196950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93284e+03 1.22616e+04 3.36636e+01 6.55896e+01 -9.09479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46678e+04 -1.53648e+04 -1.25687e+05 3.13649e+04 -9.43220e+04 Temperature Pressure (bar) Constr. rmsd 3.00020e+02 -4.60879e+01 1.92870e-04 DD step 9847999 load imb.: force 21.0% Step Time Lambda 9848000 196960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89168e+03 1.20694e+04 3.27983e+01 3.55972e+01 -9.10959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49692e+04 -1.51766e+04 -1.26212e+05 3.12146e+04 -9.49976e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 6.41504e+01 1.90233e-04 DD step 9848499 load imb.: force 20.4% Step Time Lambda 9848500 196970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08494e+03 1.24622e+04 3.27876e+01 8.30271e+01 -9.18311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56988e+04 -1.53675e+04 -1.27234e+05 3.10426e+04 -9.61918e+04 Temperature Pressure (bar) Constr. rmsd 2.96937e+02 -3.84142e+01 1.99667e-04 DD step 9848999 load imb.: force 23.1% Step Time Lambda 9849000 196980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08481e+03 1.22184e+04 2.81216e+01 6.51472e+01 -9.13004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51360e+04 -1.54387e+04 -1.26479e+05 3.12787e+04 -9.52000e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 -3.08221e+01 1.87563e-04 DD step 9849499 load imb.: force 17.4% Step Time Lambda 9849500 196990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93025e+03 1.23598e+04 2.17695e+01 5.20001e+01 -9.10989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50361e+04 -1.53064e+04 -1.26078e+05 3.14171e+04 -9.46606e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 3.51341e+01 2.08087e-04 DD step 9849999 load imb.: force 19.5% Step Time Lambda 9850000 197000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97383e+03 1.23441e+04 2.57839e+01 7.64376e+01 -9.05883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59860e+04 -1.53466e+04 -1.26501e+05 3.14741e+04 -9.50267e+04 Temperature Pressure (bar) Constr. rmsd 3.01065e+02 1.64942e+01 1.91698e-04 DD step 9850499 load imb.: force 22.1% Step Time Lambda 9850500 197010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98725e+03 1.23980e+04 2.30825e+01 5.76981e+01 -9.11113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53627e+04 -1.53839e+04 -1.26392e+05 3.19821e+04 -9.44097e+04 Temperature Pressure (bar) Constr. rmsd 3.05925e+02 3.01987e+01 2.13966e-04 DD step 9850999 load imb.: force 18.9% Step Time Lambda 9851000 197020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09804e+03 1.23202e+04 2.47669e+01 8.48609e+01 -9.14533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47737e+04 -1.52938e+04 -1.25993e+05 3.15376e+04 -9.44553e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 2.27181e+01 1.92070e-04 DD step 9851499 load imb.: force 20.5% Step Time Lambda 9851500 197030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98083e+03 1.24130e+04 2.35384e+01 8.44342e+01 -9.15237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48747e+04 -1.53954e+04 -1.26292e+05 3.13371e+04 -9.49548e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 -1.16862e+02 2.02112e-04 DD step 9851999 load imb.: force 20.7% Step Time Lambda 9852000 197040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98761e+03 1.21748e+04 3.03258e+01 5.47477e+01 -9.09974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48039e+04 -1.52520e+04 -1.25806e+05 3.11900e+04 -9.46157e+04 Temperature Pressure (bar) Constr. rmsd 2.98347e+02 -6.63983e+01 1.90483e-04 DD step 9852499 load imb.: force 19.8% Step Time Lambda 9852500 197050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91846e+03 1.21467e+04 4.33619e+01 5.48450e+01 -9.13276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45332e+04 -1.51527e+04 -1.25850e+05 3.16842e+04 -9.41660e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 -3.14024e+01 1.96680e-04 DD step 9852999 load imb.: force 19.4% Step Time Lambda 9853000 197060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88861e+03 1.19822e+04 2.14564e+01 4.76815e+01 -9.09243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51578e+04 -1.50888e+04 -1.26231e+05 3.14939e+04 -9.47370e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 -8.65734e+00 1.95233e-04 DD step 9853499 load imb.: force 21.9% Step Time Lambda 9853500 197070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88026e+03 1.22829e+04 1.89879e+01 4.85823e+01 -9.14965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51440e+04 -1.52302e+04 -1.26640e+05 3.16723e+04 -9.49677e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 1.58896e+00 1.96908e-04 DD step 9853999 load imb.: force 19.8% Step Time Lambda 9854000 197080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00651e+03 1.22864e+04 2.89175e+01 6.98080e+01 -9.11102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51563e+04 -1.52115e+04 -1.26086e+05 3.14037e+04 -9.46827e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 2.82194e+01 2.04774e-04 DD step 9854499 load imb.: force 26.6% Step Time Lambda 9854500 197090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16107e+03 1.24096e+04 2.08363e+01 4.40923e+01 -9.13308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51581e+04 -1.52767e+04 -1.26130e+05 3.12276e+04 -9.49024e+04 Temperature Pressure (bar) Constr. rmsd 2.98707e+02 -3.28431e+01 1.81424e-04 DD step 9854999 load imb.: force 22.3% Step Time Lambda 9855000 197100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31604e+03 1.23711e+04 2.71804e+01 5.48693e+01 -9.10039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52232e+04 -1.54663e+04 -1.25924e+05 3.14481e+04 -9.44761e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 -2.30809e+01 1.94614e-04 DD step 9855499 load imb.: force 18.7% Step Time Lambda 9855500 197110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14799e+03 1.22427e+04 2.09081e+01 7.57098e+01 -9.12612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51999e+04 -1.53347e+04 -1.26308e+05 3.13585e+04 -9.49500e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 -5.24236e+01 1.97265e-04 DD step 9855999 load imb.: force 19.7% Step Time Lambda 9856000 197120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00100e+03 1.22632e+04 3.72486e+01 6.35166e+01 -9.16687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55532e+04 -1.53973e+04 -1.27254e+05 3.12979e+04 -9.59564e+04 Temperature Pressure (bar) Constr. rmsd 2.99380e+02 1.34655e+02 2.00380e-04 DD step 9856499 load imb.: force 17.8% Step Time Lambda 9856500 197130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93850e+03 1.22795e+04 2.33800e+01 7.29960e+01 -9.11398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51714e+04 -1.52666e+04 -1.26263e+05 3.11356e+04 -9.51277e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 3.64669e+00 1.85810e-04 DD step 9856999 load imb.: force 20.8% Step Time Lambda 9857000 197140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95722e+03 1.21283e+04 3.71610e+01 5.11207e+01 -9.10629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47972e+04 -1.51306e+04 -1.25817e+05 3.14507e+04 -9.43662e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 -3.09094e+01 2.03760e-04 DD step 9857499 load imb.: force 16.7% Step Time Lambda 9857500 197150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09760e+03 1.22678e+04 2.21212e+01 6.87063e+01 -9.08024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52076e+04 -1.53459e+04 -1.25900e+05 3.12857e+04 -9.46139e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 6.83158e+01 1.94979e-04 DD step 9857999 load imb.: force 18.3% Step Time Lambda 9858000 197160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02824e+03 1.22660e+04 1.58398e+01 6.72015e+01 -9.11281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48918e+04 -1.53751e+04 -1.26018e+05 3.14071e+04 -9.46106e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 2.22629e+00 1.92340e-04 DD step 9858499 load imb.: force 18.9% Step Time Lambda 9858500 197170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16873e+03 1.20556e+04 2.47056e+01 6.23396e+01 -9.17436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43928e+04 -1.51812e+04 -1.26006e+05 3.15070e+04 -9.44992e+04 Temperature Pressure (bar) Constr. rmsd 3.01380e+02 -3.99842e+01 2.01790e-04 DD step 9858999 load imb.: force 22.7% Step Time Lambda 9859000 197180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09933e+03 1.22127e+04 2.76852e+01 5.20210e+01 -9.18777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49905e+04 -1.54093e+04 -1.26886e+05 3.14966e+04 -9.53892e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 -3.68499e+01 2.02373e-04 DD step 9859499 load imb.: force 19.4% Step Time Lambda 9859500 197190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13641e+03 1.22602e+04 4.29514e+01 4.38702e+01 -9.16224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51556e+04 -1.52584e+04 -1.26553e+05 3.15679e+04 -9.49850e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 -6.33718e+00 2.02399e-04 DD step 9859999 load imb.: force 18.5% Step Time Lambda 9860000 197200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13139e+03 1.21743e+04 2.02020e+01 3.72213e+01 -9.16575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46183e+04 -1.53004e+04 -1.26213e+05 3.16406e+04 -9.45724e+04 Temperature Pressure (bar) Constr. rmsd 3.02658e+02 4.51251e+01 2.02552e-04 DD step 9860499 load imb.: force 18.1% Step Time Lambda 9860500 197210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10878e+03 1.21809e+04 2.82448e+01 5.39658e+01 -9.14450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44248e+04 -1.52809e+04 -1.25779e+05 3.14793e+04 -9.42995e+04 Temperature Pressure (bar) Constr. rmsd 3.01115e+02 6.24453e+01 1.92074e-04 DD step 9860999 load imb.: force 19.4% Step Time Lambda 9861000 197220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03328e+03 1.20882e+04 2.46909e+01 8.50656e+01 -9.06265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45982e+04 -1.51825e+04 -1.25176e+05 3.12126e+04 -9.39634e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 -4.67839e+01 2.08545e-04 DD step 9861499 load imb.: force 19.5% Step Time Lambda 9861500 197230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02852e+03 1.22355e+04 3.21153e+01 5.58806e+01 -9.10905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53764e+04 -1.53174e+04 -1.26432e+05 3.14638e+04 -9.49685e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 5.11391e+01 2.02503e-04 DD step 9861999 load imb.: force 20.6% Step Time Lambda 9862000 197240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12587e+03 1.21913e+04 2.84551e+01 5.68084e+01 -9.16785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49661e+04 -1.52361e+04 -1.26478e+05 3.11747e+04 -9.53036e+04 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 -6.55426e+00 1.89159e-04 DD step 9862499 load imb.: force 19.0% Step Time Lambda 9862500 197250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04456e+03 1.21527e+04 3.92488e+01 6.07733e+01 -9.14780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45047e+04 -1.52588e+04 -1.25944e+05 3.15919e+04 -9.43523e+04 Temperature Pressure (bar) Constr. rmsd 3.02192e+02 2.67081e+01 1.96369e-04 DD step 9862999 load imb.: force 18.3% Step Time Lambda 9863000 197260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12404e+03 1.25136e+04 2.81214e+01 5.43955e+01 -9.15335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54705e+04 -1.53802e+04 -1.26664e+05 3.11925e+04 -9.54715e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 -5.69939e+01 1.98875e-04 DD step 9863499 load imb.: force 17.6% Step Time Lambda 9863500 197270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91838e+03 1.22677e+04 2.95764e+01 5.24623e+01 -9.08827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45016e+04 -1.52296e+04 -1.25346e+05 3.11370e+04 -9.42087e+04 Temperature Pressure (bar) Constr. rmsd 2.97841e+02 1.25442e+01 1.95715e-04 DD step 9863999 load imb.: force 20.6% Step Time Lambda 9864000 197280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03474e+03 1.21179e+04 3.02197e+01 5.49464e+01 -9.12492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46823e+04 -1.52173e+04 -1.25911e+05 3.12626e+04 -9.46485e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 2.52981e+00 2.06122e-04 DD step 9864499 load imb.: force 19.2% Step Time Lambda 9864500 197290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17000e+03 1.21571e+04 1.97289e+01 5.19127e+01 -9.10190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49210e+04 -1.53261e+04 -1.25867e+05 3.13093e+04 -9.45579e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 2.87878e+01 1.90063e-04 DD step 9864999 load imb.: force 19.5% Step Time Lambda 9865000 197300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05224e+03 1.22548e+04 3.30047e+01 5.94842e+01 -9.09997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51775e+04 -1.53276e+04 -1.26105e+05 3.12819e+04 -9.48234e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 6.36213e+01 1.85561e-04 DD step 9865499 load imb.: force 20.7% Step Time Lambda 9865500 197310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03028e+03 1.20829e+04 3.18483e+01 6.68022e+01 -9.06932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47061e+04 -1.52718e+04 -1.25459e+05 3.17316e+04 -9.37277e+04 Temperature Pressure (bar) Constr. rmsd 3.03528e+02 1.01005e+02 1.94591e-04 DD step 9865999 load imb.: force 18.8% Step Time Lambda 9866000 197320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12795e+03 1.20781e+04 3.11002e+01 7.54894e+01 -9.10798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47758e+04 -1.52031e+04 -1.25746e+05 3.12982e+04 -9.44478e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 3.00410e+01 1.83575e-04 DD step 9866499 load imb.: force 18.9% Step Time Lambda 9866500 197330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08287e+03 1.22700e+04 2.12976e+01 7.39240e+01 -9.12574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43741e+04 -1.52360e+04 -1.25419e+05 3.10561e+04 -9.43633e+04 Temperature Pressure (bar) Constr. rmsd 2.97067e+02 -8.88655e+00 1.87302e-04 DD step 9866999 load imb.: force 19.4% Step Time Lambda 9867000 197340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83126e+03 1.22757e+04 2.42790e+01 4.46682e+01 -9.08139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46809e+04 -1.52739e+04 -1.25593e+05 3.15341e+04 -9.40589e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 -2.21938e+01 1.94810e-04 DD step 9867499 load imb.: force 20.3% Step Time Lambda 9867500 197350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12071e+03 1.22897e+04 2.01284e+01 5.65309e+01 -9.09246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51537e+04 -1.52508e+04 -1.25842e+05 3.15539e+04 -9.42882e+04 Temperature Pressure (bar) Constr. rmsd 3.01829e+02 -9.70768e+01 1.97536e-04 DD step 9867999 load imb.: force 17.6% Step Time Lambda 9868000 197360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02376e+03 1.22837e+04 3.72170e+01 4.80941e+01 -9.14437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45184e+04 -1.52928e+04 -1.25862e+05 3.11713e+04 -9.46908e+04 Temperature Pressure (bar) Constr. rmsd 2.98169e+02 -1.02360e+02 1.99323e-04 DD step 9868499 load imb.: force 19.9% Step Time Lambda 9868500 197370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99875e+03 1.22645e+04 2.94714e+01 4.73028e+01 -9.07567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46185e+04 -1.53522e+04 -1.25387e+05 3.12286e+04 -9.41588e+04 Temperature Pressure (bar) Constr. rmsd 2.98716e+02 -1.02821e+01 1.91650e-04 DD step 9868999 load imb.: force 21.3% Step Time Lambda 9869000 197380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99885e+03 1.20788e+04 2.86103e+01 5.51583e+01 -9.11381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45969e+04 -1.52516e+04 -1.25825e+05 3.11411e+04 -9.46842e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 -5.10396e+01 1.94002e-04 DD step 9869499 load imb.: force 18.2% Step Time Lambda 9869500 197390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13299e+03 1.22984e+04 2.19015e+01 5.44626e+01 -9.13969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45399e+04 -1.52181e+04 -1.25647e+05 3.14899e+04 -9.41573e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 -1.11572e+02 2.03076e-04 DD step 9869999 load imb.: force 18.1% Step Time Lambda 9870000 197400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01996e+03 1.21380e+04 2.51817e+01 6.69074e+01 -9.09663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43846e+04 -1.51100e+04 -1.25211e+05 3.13742e+04 -9.38367e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 1.04414e+02 1.95202e-04 DD step 9870499 load imb.: force 18.9% Step Time Lambda 9870500 197410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07959e+03 1.23134e+04 2.41192e+01 7.67789e+01 -9.13025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49545e+04 -1.53122e+04 -1.26075e+05 3.07489e+04 -9.53265e+04 Temperature Pressure (bar) Constr. rmsd 2.94128e+02 8.81789e+01 1.90705e-04 DD step 9870999 load imb.: force 20.4% Step Time Lambda 9871000 197420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83334e+03 1.20873e+04 3.85287e+01 8.30516e+01 -9.05451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45064e+04 -1.50721e+04 -1.25081e+05 3.14857e+04 -9.35957e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 -1.24073e+02 1.87714e-04 DD step 9871499 load imb.: force 20.8% Step Time Lambda 9871500 197430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14189e+03 1.22093e+04 3.88942e+01 6.71879e+01 -9.13100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42685e+04 -1.52080e+04 -1.25329e+05 3.13183e+04 -9.40108e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 -1.86318e+01 1.92087e-04 DD step 9871999 load imb.: force 18.4% Step Time Lambda 9872000 197440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07048e+03 1.22284e+04 2.33193e+01 7.72210e+01 -9.12976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43246e+04 -1.51429e+04 -1.25366e+05 3.15104e+04 -9.38553e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 -7.83221e+01 2.05054e-04 DD step 9872499 load imb.: force 16.9% Step Time Lambda 9872500 197450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94995e+03 1.22453e+04 3.36756e+01 7.02823e+01 -9.09725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44692e+04 -1.52091e+04 -1.25352e+05 3.14577e+04 -9.38940e+04 Temperature Pressure (bar) Constr. rmsd 3.00908e+02 1.76542e+01 2.00729e-04 DD step 9872999 load imb.: force 18.4% Step Time Lambda 9873000 197460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24295e+03 1.22036e+04 3.79983e+01 7.46001e+01 -9.13765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44812e+04 -1.52639e+04 -1.25563e+05 3.18009e+04 -9.37617e+04 Temperature Pressure (bar) Constr. rmsd 3.04191e+02 4.64706e+01 2.02203e-04 DD step 9873499 load imb.: force 20.2% Step Time Lambda 9873500 197470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08768e+03 1.21386e+04 2.42810e+01 7.43880e+01 -9.14717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48445e+04 -1.52903e+04 -1.26282e+05 3.17450e+04 -9.45365e+04 Temperature Pressure (bar) Constr. rmsd 3.03657e+02 3.27863e+01 1.89999e-04 DD step 9873999 load imb.: force 16.0% Step Time Lambda 9874000 197480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07160e+03 1.23162e+04 3.83920e+01 7.31351e+01 -9.06490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49575e+04 -1.53647e+04 -1.25472e+05 3.15287e+04 -9.39432e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 -4.91439e+01 1.99078e-04 DD step 9874499 load imb.: force 18.8% Step Time Lambda 9874500 197490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10510e+03 1.23355e+04 3.11365e+01 7.00037e+01 -9.07771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49589e+04 -1.53198e+04 -1.25514e+05 3.14316e+04 -9.40823e+04 Temperature Pressure (bar) Constr. rmsd 3.00659e+02 4.97207e+01 2.01118e-04 DD step 9874999 load imb.: force 18.6% Step Time Lambda 9875000 197500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16702e+03 1.22661e+04 3.50418e+01 6.51195e+01 -9.10820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45962e+04 -1.52702e+04 -1.25415e+05 3.12603e+04 -9.41548e+04 Temperature Pressure (bar) Constr. rmsd 2.99020e+02 -4.36336e+01 1.97983e-04 DD step 9875499 load imb.: force 17.6% Step Time Lambda 9875500 197510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26037e+03 1.21737e+04 2.92882e+01 9.75493e+01 -9.15547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46303e+04 -1.51247e+04 -1.25749e+05 3.14832e+04 -9.42656e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 8.57217e+01 1.99755e-04 DD step 9875999 load imb.: force 15.9% Step Time Lambda 9876000 197520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08360e+03 1.23744e+04 3.45252e+01 7.17308e+01 -9.12473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46651e+04 -1.53460e+04 -1.25694e+05 3.16152e+04 -9.40790e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 7.11142e+01 1.96803e-04 DD step 9876499 load imb.: force 17.6% Step Time Lambda 9876500 197530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91679e+03 1.22778e+04 2.36665e+01 5.09005e+01 -9.10256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44002e+04 -1.51657e+04 -1.25322e+05 3.12747e+04 -9.40477e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 -3.63055e+01 2.08695e-04 DD step 9876999 load imb.: force 19.2% Step Time Lambda 9877000 197540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08132e+03 1.21653e+04 2.03050e+01 4.84693e+01 -9.14318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47185e+04 -1.48965e+04 -1.25732e+05 3.17382e+04 -9.39933e+04 Temperature Pressure (bar) Constr. rmsd 3.03591e+02 -5.60758e+01 2.03987e-04 DD step 9877499 load imb.: force 19.6% Step Time Lambda 9877500 197550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93292e+03 1.20356e+04 2.36009e+01 5.97619e+01 -9.11179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46088e+04 -1.50697e+04 -1.25745e+05 3.11191e+04 -9.46254e+04 Temperature Pressure (bar) Constr. rmsd 2.97670e+02 4.81751e+01 1.93896e-04 DD step 9877999 load imb.: force 20.6% Step Time Lambda 9878000 197560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19476e+03 1.21727e+04 1.75653e+01 6.77005e+01 -9.16409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48917e+04 -1.52477e+04 -1.26328e+05 3.16243e+04 -9.47032e+04 Temperature Pressure (bar) Constr. rmsd 3.02502e+02 -5.22377e+01 1.99550e-04 DD step 9878499 load imb.: force 19.5% Step Time Lambda 9878500 197570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19865e+03 1.21628e+04 1.96871e+01 7.38735e+01 -9.16177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44442e+04 -1.52116e+04 -1.25819e+05 3.14242e+04 -9.43943e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 -7.87509e+01 1.94076e-04 DD step 9878999 load imb.: force 19.8% Step Time Lambda 9879000 197580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98723e+03 1.24374e+04 2.49187e+01 6.16187e+01 -9.12264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55385e+04 -1.52931e+04 -1.26547e+05 3.13382e+04 -9.52087e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 -9.56246e+00 2.05001e-04 DD step 9879499 load imb.: force 18.6% Step Time Lambda 9879500 197590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01604e+03 1.21673e+04 3.28453e+01 7.37785e+01 -9.11686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51232e+04 -1.51257e+04 -1.26128e+05 3.17262e+04 -9.44013e+04 Temperature Pressure (bar) Constr. rmsd 3.03477e+02 8.71957e+01 1.92486e-04 DD step 9879999 load imb.: force 19.3% Step Time Lambda 9880000 197600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29676e+03 1.22926e+04 5.08339e+01 6.88815e+01 -9.13687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45472e+04 -1.52061e+04 -1.25413e+05 3.12213e+04 -9.41917e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 6.68793e+01 1.93704e-04 DD step 9880499 load imb.: force 20.5% Step Time Lambda 9880500 197610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11206e+03 1.22697e+04 3.77870e+01 5.73665e+01 -9.10627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51260e+04 -1.52495e+04 -1.25961e+05 3.12758e+04 -9.46856e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 2.20964e+00 2.08568e-04 DD step 9880999 load imb.: force 19.5% Step Time Lambda 9881000 197620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08552e+03 1.22793e+04 1.35116e+01 5.86825e+01 -9.05582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52884e+04 -1.52842e+04 -1.25694e+05 3.16858e+04 -9.40081e+04 Temperature Pressure (bar) Constr. rmsd 3.03090e+02 -3.08988e+00 2.04444e-04 DD step 9881499 load imb.: force 19.6% Step Time Lambda 9881500 197630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03501e+03 1.22871e+04 3.45817e+01 7.83500e+01 -9.07945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46277e+04 -1.52269e+04 -1.25214e+05 3.16145e+04 -9.35996e+04 Temperature Pressure (bar) Constr. rmsd 3.02408e+02 2.91353e+01 2.18488e-04 DD step 9881999 load imb.: force 17.7% Step Time Lambda 9882000 197640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06100e+03 1.24828e+04 2.26519e+01 5.43328e+01 -9.09270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50692e+04 -1.52165e+04 -1.25592e+05 3.15023e+04 -9.40895e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 -2.26894e+01 2.01244e-04 DD step 9882499 load imb.: force 17.9% Step Time Lambda 9882500 197650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16174e+03 1.24668e+04 2.47414e+01 5.03869e+01 -9.15515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43013e+04 -1.53079e+04 -1.25457e+05 3.15113e+04 -9.39458e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 -5.64801e+01 2.00404e-04 DD step 9882999 load imb.: force 19.1% Step Time Lambda 9883000 197660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32438e+03 1.22430e+04 2.04880e+01 7.17267e+01 -9.08561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50217e+04 -1.53134e+04 -1.25532e+05 3.07048e+04 -9.48269e+04 Temperature Pressure (bar) Constr. rmsd 2.93706e+02 -8.92881e+00 1.93323e-04 DD step 9883499 load imb.: force 20.4% Step Time Lambda 9883500 197670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16284e+03 1.24095e+04 2.77613e+01 3.96121e+01 -9.05870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51406e+04 -1.53055e+04 -1.25393e+05 3.09284e+04 -9.44650e+04 Temperature Pressure (bar) Constr. rmsd 2.95845e+02 -7.12581e+00 1.92552e-04 DD step 9883999 load imb.: force 18.9% Step Time Lambda 9884000 197680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20290e+03 1.22313e+04 2.51468e+01 7.50514e+01 -9.09131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46404e+04 -1.51865e+04 -1.25206e+05 3.14926e+04 -9.37130e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 1.70658e+02 1.99625e-04 DD step 9884499 load imb.: force 19.8% Step Time Lambda 9884500 197690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09446e+03 1.24106e+04 2.40197e+01 6.18902e+01 -9.09745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51481e+04 -1.53006e+04 -1.25832e+05 3.11970e+04 -9.46353e+04 Temperature Pressure (bar) Constr. rmsd 2.98414e+02 8.11043e+01 2.02776e-04 DD step 9884999 load imb.: force 20.7% Step Time Lambda 9885000 197700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13771e+03 1.22389e+04 2.84034e+01 8.27533e+01 -9.11604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47481e+04 -1.52908e+04 -1.25712e+05 3.11422e+04 -9.45693e+04 Temperature Pressure (bar) Constr. rmsd 2.97891e+02 -9.67458e+01 1.93180e-04 DD step 9885499 load imb.: force 21.2% Step Time Lambda 9885500 197710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01943e+03 1.23577e+04 4.23869e+01 8.15862e+01 -9.14130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48051e+04 -1.51135e+04 -1.25830e+05 3.09413e+04 -9.48891e+04 Temperature Pressure (bar) Constr. rmsd 2.95969e+02 -4.01941e+00 2.07882e-04 DD step 9885999 load imb.: force 18.1% Step Time Lambda 9886000 197720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01404e+03 1.22347e+04 3.80839e+01 5.43890e+01 -9.13770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47490e+04 -1.50693e+04 -1.25854e+05 3.15278e+04 -9.43262e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 -1.72956e+01 1.99861e-04 DD step 9886499 load imb.: force 24.7% Step Time Lambda 9886500 197730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11523e+03 1.22907e+04 1.73769e+01 5.59755e+01 -9.08912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45086e+04 -1.53599e+04 -1.25280e+05 3.17250e+04 -9.35554e+04 Temperature Pressure (bar) Constr. rmsd 3.03465e+02 -3.11093e+01 1.93635e-04 DD step 9886999 load imb.: force 19.0% Step Time Lambda 9887000 197740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26349e+03 1.21042e+04 2.74578e+01 6.45418e+01 -9.16637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40551e+04 -1.52000e+04 -1.25459e+05 3.19442e+04 -9.35148e+04 Temperature Pressure (bar) Constr. rmsd 3.05561e+02 -1.32475e+02 2.03202e-04 DD step 9887499 load imb.: force 18.2% Step Time Lambda 9887500 197750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91210e+03 1.21985e+04 2.48759e+01 7.54718e+01 -9.06499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.51903e+04 -1.25409e+05 3.12602e+04 -9.41485e+04 Temperature Pressure (bar) Constr. rmsd 2.99019e+02 -8.66744e+01 1.95027e-04 DD step 9887999 load imb.: force 20.7% Step Time Lambda 9888000 197760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03847e+03 1.21301e+04 5.02657e+01 6.27533e+01 -9.09538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42753e+04 -1.53115e+04 -1.25259e+05 3.15681e+04 -9.36910e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 -4.30449e+01 2.07843e-04 DD step 9888499 load imb.: force 20.1% Step Time Lambda 9888500 197770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00517e+03 1.23156e+04 4.27376e+01 5.80616e+01 -9.10109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53553e+04 -1.53468e+04 -1.26291e+05 3.18093e+04 -9.44821e+04 Temperature Pressure (bar) Constr. rmsd 3.04272e+02 -8.07778e+01 2.03241e-04 DD step 9888999 load imb.: force 19.2% Step Time Lambda 9889000 197780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04444e+03 1.22775e+04 3.40075e+01 7.26781e+01 -9.07000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48567e+04 -1.52255e+04 -1.25354e+05 3.09115e+04 -9.44421e+04 Temperature Pressure (bar) Constr. rmsd 2.95684e+02 7.34089e+00 1.87096e-04 DD step 9889499 load imb.: force 18.6% Step Time Lambda 9889500 197790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16221e+03 1.23868e+04 4.06020e+01 6.60580e+01 -9.18325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47831e+04 -1.52941e+04 -1.26254e+05 3.15051e+04 -9.47488e+04 Temperature Pressure (bar) Constr. rmsd 3.01362e+02 2.20827e+01 1.99931e-04 DD step 9889999 load imb.: force 17.0% Step Time Lambda 9890000 197800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07536e+03 1.22153e+04 4.93296e+01 4.49127e+01 -9.14800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49750e+04 -1.52570e+04 -1.26327e+05 3.16418e+04 -9.46853e+04 Temperature Pressure (bar) Constr. rmsd 3.02669e+02 -3.27134e+01 1.96846e-04 DD step 9890499 load imb.: force 18.8% Step Time Lambda 9890500 197810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09837e+03 1.22593e+04 3.84225e+01 6.12288e+01 -9.12463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41478e+04 -1.52573e+04 -1.25194e+05 3.13141e+04 -9.38800e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 -2.00487e+01 1.99438e-04 DD step 9890999 load imb.: force 16.6% Step Time Lambda 9891000 197820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10503e+03 1.20734e+04 2.72931e+01 5.42345e+01 -9.08999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50137e+04 -1.52259e+04 -1.25880e+05 3.11156e+04 -9.47639e+04 Temperature Pressure (bar) Constr. rmsd 2.97636e+02 8.70883e+01 1.92843e-04 DD step 9891499 load imb.: force 23.1% Step Time Lambda 9891500 197830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92592e+03 1.24688e+04 3.34959e+01 7.85448e+01 -9.11645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51807e+04 -1.52991e+04 -1.26138e+05 3.12063e+04 -9.49312e+04 Temperature Pressure (bar) Constr. rmsd 2.98504e+02 9.51209e+00 2.02471e-04 DD step 9891999 load imb.: force 20.5% Step Time Lambda 9892000 197840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09269e+03 1.23788e+04 2.52172e+01 6.82017e+01 -9.14966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46239e+04 -1.51821e+04 -1.25738e+05 3.09403e+04 -9.47974e+04 Temperature Pressure (bar) Constr. rmsd 2.95959e+02 1.46263e+02 1.91264e-04 DD step 9892499 load imb.: force 18.7% Step Time Lambda 9892500 197850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05961e+03 1.24390e+04 5.46285e+01 7.59842e+01 -9.10364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48895e+04 -1.53578e+04 -1.25655e+05 3.15551e+04 -9.40994e+04 Temperature Pressure (bar) Constr. rmsd 3.01840e+02 -9.08025e+01 2.00378e-04 DD step 9892999 load imb.: force 18.7% Step Time Lambda 9893000 197860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10765e+03 1.22914e+04 3.20390e+01 5.88179e+01 -9.07535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49291e+04 -1.51882e+04 -1.25381e+05 3.11426e+04 -9.42383e+04 Temperature Pressure (bar) Constr. rmsd 2.97894e+02 2.01325e+01 1.89728e-04 DD step 9893499 load imb.: force 19.8% Step Time Lambda 9893500 197870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92274e+03 1.23813e+04 4.63506e+01 6.66553e+01 -9.12500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49013e+04 -1.52533e+04 -1.25988e+05 3.11176e+04 -9.48700e+04 Temperature Pressure (bar) Constr. rmsd 2.97655e+02 2.22165e+01 1.92151e-04 DD step 9893999 load imb.: force 21.3% Step Time Lambda 9894000 197880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18299e+03 1.20627e+04 3.32670e+01 3.99163e+01 -9.15668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38255e+04 -1.52005e+04 -1.25274e+05 3.17203e+04 -9.35536e+04 Temperature Pressure (bar) Constr. rmsd 3.03420e+02 -2.82922e+01 1.98207e-04 DD step 9894499 load imb.: force 21.4% Step Time Lambda 9894500 197890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10999e+03 1.21779e+04 3.05061e+01 5.79176e+01 -9.11684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45102e+04 -1.51955e+04 -1.25498e+05 3.13498e+04 -9.41480e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 1.04392e-01 2.03815e-04 DD step 9894999 load imb.: force 22.0% Step Time Lambda 9895000 197900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10108e+03 1.23959e+04 2.78840e+01 5.76793e+01 -9.12262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46051e+04 -1.52589e+04 -1.25508e+05 3.18866e+04 -9.36210e+04 Temperature Pressure (bar) Constr. rmsd 3.05011e+02 -1.20706e+01 1.98221e-04 DD step 9895499 load imb.: force 19.8% Step Time Lambda 9895500 197910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11437e+03 1.21506e+04 2.34553e+01 4.89432e+01 -9.09620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46724e+04 -1.51583e+04 -1.25455e+05 3.13485e+04 -9.41068e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 3.49314e+01 2.00643e-04 DD step 9895999 load imb.: force 21.4% Step Time Lambda 9896000 197920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98975e+03 1.19791e+04 4.58639e+01 7.56972e+01 -9.06938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46899e+04 -1.51986e+04 -1.25492e+05 3.15542e+04 -9.39378e+04 Temperature Pressure (bar) Constr. rmsd 3.01831e+02 -2.27463e+01 1.92857e-04 DD step 9896499 load imb.: force 18.6% Step Time Lambda 9896500 197930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26334e+03 1.23904e+04 4.24862e+01 7.70488e+01 -9.14260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48795e+04 -1.53823e+04 -1.25915e+05 3.12655e+04 -9.46490e+04 Temperature Pressure (bar) Constr. rmsd 2.99070e+02 -1.94691e+01 1.93436e-04 DD step 9896999 load imb.: force 17.2% Step Time Lambda 9897000 197940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17506e+03 1.19642e+04 4.29314e+01 6.51680e+01 -9.06844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41054e+04 -1.51066e+04 -1.24649e+05 3.11405e+04 -9.35086e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 -5.12941e+01 1.94960e-04 DD step 9897499 load imb.: force 18.2% Step Time Lambda 9897500 197950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24795e+03 1.21240e+04 3.85354e+01 5.93829e+01 -9.10181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50614e+04 -1.54863e+04 -1.26096e+05 3.14344e+04 -9.46615e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 -6.62111e+01 1.88997e-04 DD step 9897999 load imb.: force 22.1% Step Time Lambda 9898000 197960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91322e+03 1.21498e+04 3.11110e+01 6.59377e+01 -9.16489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51888e+04 -1.51807e+04 -1.26858e+05 3.13075e+04 -9.55507e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 -2.55971e+00 1.96016e-04 DD step 9898499 load imb.: force 18.3% Step Time Lambda 9898500 197970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92491e+03 1.24657e+04 2.55215e+01 7.46902e+01 -9.12049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53771e+04 -1.52783e+04 -1.26369e+05 3.13988e+04 -9.49706e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 -9.54409e-01 2.02933e-04 DD step 9898999 load imb.: force 19.5% Step Time Lambda 9899000 197980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91062e+03 1.23658e+04 2.90894e+01 6.11782e+01 -9.10114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57695e+04 -1.53287e+04 -1.26743e+05 3.14488e+04 -9.52940e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 1.04111e+01 1.96020e-04 DD step 9899499 load imb.: force 18.3% Step Time Lambda 9899500 197990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04387e+03 1.23883e+04 2.81888e+01 5.70488e+01 -9.09850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46465e+04 -1.52764e+04 -1.25391e+05 3.14073e+04 -9.39832e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 4.66366e+01 1.94150e-04 DD step 9899999 load imb.: force 19.0% Step Time Lambda 9900000 198000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99068e+03 1.22670e+04 2.61908e+01 1.05857e+02 -9.10327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49664e+04 -1.52485e+04 -1.25858e+05 3.15189e+04 -9.43390e+04 Temperature Pressure (bar) Constr. rmsd 3.01494e+02 -1.67857e+01 1.93431e-04 DD step 9900499 load imb.: force 18.2% Step Time Lambda 9900500 198010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27932e+03 1.21720e+04 2.11760e+01 7.91182e+01 -9.14869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41229e+04 -1.53341e+04 -1.25392e+05 3.14487e+04 -9.39435e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 4.97425e+01 2.00283e-04 DD step 9900999 load imb.: force 18.1% Step Time Lambda 9901000 198020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05358e+03 1.23598e+04 3.25115e+01 5.93542e+01 -9.08869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51984e+04 -1.53747e+04 -1.25955e+05 3.11524e+04 -9.48024e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 -7.82012e+01 1.93600e-04 DD step 9901499 load imb.: force 19.4% Step Time Lambda 9901500 198030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15953e+03 1.23095e+04 4.18661e+01 7.91417e+01 -9.14022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47442e+04 -1.53549e+04 -1.25911e+05 3.12830e+04 -9.46282e+04 Temperature Pressure (bar) Constr. rmsd 2.99238e+02 1.38095e+00 1.89051e-04 DD step 9901999 load imb.: force 20.4% Step Time Lambda 9902000 198040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97435e+03 1.21275e+04 3.17917e+01 6.06649e+01 -9.12344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40962e+04 -1.51812e+04 -1.25318e+05 3.12765e+04 -9.40411e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 -3.27740e+00 1.96727e-04 DD step 9902499 load imb.: force 18.1% Step Time Lambda 9902500 198050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11351e+03 1.23295e+04 3.63808e+01 4.08103e+01 -9.06524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43358e+04 -1.54043e+04 -1.24872e+05 3.13725e+04 -9.34997e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 -2.64403e+01 1.87972e-04 DD step 9902999 load imb.: force 18.4% Step Time Lambda 9903000 198060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00779e+03 1.24323e+04 4.76424e+01 6.17419e+01 -9.15465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52957e+04 -1.53427e+04 -1.26635e+05 3.12882e+04 -9.53472e+04 Temperature Pressure (bar) Constr. rmsd 2.99287e+02 -9.74784e+01 1.92709e-04 DD step 9903499 load imb.: force 19.0% Step Time Lambda 9903500 198070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02772e+03 1.22955e+04 3.29635e+01 4.86820e+01 -9.09480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56037e+04 -1.53172e+04 -1.26464e+05 3.20051e+04 -9.44589e+04 Temperature Pressure (bar) Constr. rmsd 3.06145e+02 1.75825e+01 2.06779e-04 DD step 9903999 load imb.: force 22.9% Step Time Lambda 9904000 198080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81283e+03 1.22723e+04 3.46860e+01 6.06587e+01 -9.12220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52461e+04 -1.51606e+04 -1.26448e+05 3.17722e+04 -9.46761e+04 Temperature Pressure (bar) Constr. rmsd 3.03917e+02 1.23859e+02 1.96600e-04 DD step 9904499 load imb.: force 17.8% Step Time Lambda 9904500 198090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14565e+03 1.22419e+04 2.42677e+01 7.21645e+01 -9.11864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52567e+04 -1.53161e+04 -1.26275e+05 3.14272e+04 -9.48480e+04 Temperature Pressure (bar) Constr. rmsd 3.00617e+02 -2.05654e+01 1.96388e-04 DD step 9904999 load imb.: force 19.7% Step Time Lambda 9905000 198100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07230e+03 1.23235e+04 3.75497e+01 7.39638e+01 -9.08202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51229e+04 -1.52050e+04 -1.25641e+05 3.17458e+04 -9.38950e+04 Temperature Pressure (bar) Constr. rmsd 3.03664e+02 5.63962e+01 1.90938e-04 DD step 9905499 load imb.: force 20.0% Step Time Lambda 9905500 198110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10340e+03 1.24115e+04 2.48730e+01 6.94048e+01 -9.09342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52115e+04 -1.53452e+04 -1.25882e+05 3.16042e+04 -9.42775e+04 Temperature Pressure (bar) Constr. rmsd 3.02310e+02 1.06318e+02 1.99729e-04 DD step 9905999 load imb.: force 17.2% Step Time Lambda 9906000 198120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03908e+03 1.21827e+04 3.18985e+01 5.52999e+01 -9.08405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52204e+04 -1.52856e+04 -1.26038e+05 3.13034e+04 -9.47342e+04 Temperature Pressure (bar) Constr. rmsd 2.99432e+02 1.08223e+01 1.89390e-04 DD step 9906499 load imb.: force 18.9% Step Time Lambda 9906500 198130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09896e+03 1.25198e+04 2.28873e+01 6.42780e+01 -9.15260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47776e+04 -1.55340e+04 -1.26132e+05 3.11346e+04 -9.49970e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 -1.09565e+02 1.92287e-04 DD step 9906999 load imb.: force 19.7% Step Time Lambda 9907000 198140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18720e+03 1.21100e+04 3.22494e+01 6.92275e+01 -9.17472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46777e+04 -1.52123e+04 -1.26238e+05 3.12028e+04 -9.50357e+04 Temperature Pressure (bar) Constr. rmsd 2.98470e+02 1.86724e+01 2.02100e-04 DD step 9907499 load imb.: force 21.3% Step Time Lambda 9907500 198150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09187e+03 1.24044e+04 1.85306e+01 6.89244e+01 -9.09683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46405e+04 -1.54139e+04 -1.25439e+05 3.19531e+04 -9.34859e+04 Temperature Pressure (bar) Constr. rmsd 3.05647e+02 1.11345e+02 2.04350e-04 DD step 9907999 load imb.: force 19.3% Step Time Lambda 9908000 198160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15768e+03 1.20881e+04 3.02508e+01 5.44812e+01 -9.09998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48865e+04 -1.52452e+04 -1.25801e+05 3.19053e+04 -9.38957e+04 Temperature Pressure (bar) Constr. rmsd 3.05190e+02 3.60399e+01 2.01345e-04 Writing checkpoint, step 9908220 at Thu Nov 27 21:02:35 2014 DD step 9908499 load imb.: force 18.7% Step Time Lambda 9908500 198170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02469e+03 1.22968e+04 3.47687e+01 6.12037e+01 -9.14326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45949e+04 -1.52756e+04 -1.25886e+05 3.12614e+04 -9.46244e+04 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 2.38643e+01 1.89427e-04 DD step 9908999 load imb.: force 19.8% Step Time Lambda 9909000 198180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97729e+03 1.20590e+04 2.05304e+01 5.95184e+01 -9.12114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49144e+04 -1.52127e+04 -1.26222e+05 3.16041e+04 -9.46180e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 1.45112e+01 2.03726e-04 DD step 9909499 load imb.: force 19.6% Step Time Lambda 9909500 198190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21494e+03 1.21666e+04 2.93055e+01 7.42917e+01 -9.09440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44792e+04 -1.53044e+04 -1.25242e+05 3.17800e+04 -9.34624e+04 Temperature Pressure (bar) Constr. rmsd 3.03991e+02 4.75678e+01 1.93312e-04 DD step 9909999 load imb.: force 19.8% Step Time Lambda 9910000 198200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02798e+03 1.21673e+04 2.84379e+01 5.15386e+01 -9.10983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48158e+04 -1.51671e+04 -1.25806e+05 3.17110e+04 -9.40949e+04 Temperature Pressure (bar) Constr. rmsd 3.03331e+02 4.89612e+01 2.03528e-04 DD step 9910499 load imb.: force 19.8% Step Time Lambda 9910500 198210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96972e+03 1.23753e+04 2.23370e+01 6.58938e+01 -9.00510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52924e+04 -1.54425e+04 -1.25353e+05 3.14728e+04 -9.38798e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 -7.49721e+01 1.99904e-04 DD step 9910999 load imb.: force 18.3% Step Time Lambda 9911000 198220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18454e+03 1.23271e+04 3.50324e+01 6.92720e+01 -9.05506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47882e+04 -1.53283e+04 -1.25051e+05 3.12091e+04 -9.38420e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 8.15310e+01 1.92452e-04 DD step 9911499 load imb.: force 22.0% Step Time Lambda 9911500 198230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26310e+03 1.25168e+04 3.55572e+01 4.96372e+01 -9.10262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52460e+04 -1.54458e+04 -1.25853e+05 3.14318e+04 -9.44210e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 -3.95444e-02 2.00623e-04 DD step 9911999 load imb.: force 19.1% Step Time Lambda 9912000 198240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03669e+03 1.24937e+04 4.22262e+01 5.03333e+01 -9.08060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44287e+04 -1.53202e+04 -1.24932e+05 3.10969e+04 -9.38350e+04 Temperature Pressure (bar) Constr. rmsd 2.97457e+02 -4.68884e+01 1.89054e-04 DD step 9912499 load imb.: force 22.8% Step Time Lambda 9912500 198250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20721e+03 1.22493e+04 1.37644e+01 4.25836e+01 -9.06740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49948e+04 -1.52465e+04 -1.25402e+05 3.11785e+04 -9.42239e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 3.28165e+01 1.99573e-04 DD step 9912999 load imb.: force 18.4% Step Time Lambda 9913000 198260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07510e+03 1.21934e+04 3.35620e+01 6.62165e+01 -9.10146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48767e+04 -1.52614e+04 -1.25784e+05 3.11190e+04 -9.46653e+04 Temperature Pressure (bar) Constr. rmsd 2.97669e+02 8.61273e+00 1.81932e-04 DD step 9913499 load imb.: force 21.8% Step Time Lambda 9913500 198270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94207e+03 1.22390e+04 2.52633e+01 6.05173e+01 -8.99546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51729e+04 -1.50684e+04 -1.24929e+05 3.11780e+04 -9.37511e+04 Temperature Pressure (bar) Constr. rmsd 2.98233e+02 -2.28454e+01 1.92735e-04 DD step 9913999 load imb.: force 16.7% Step Time Lambda 9914000 198280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12310e+03 1.22117e+04 3.78332e+01 5.03713e+01 -9.14343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46798e+04 -1.53963e+04 -1.26087e+05 3.14477e+04 -9.46397e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 4.32082e+00 1.94483e-04 DD step 9914499 load imb.: force 20.7% Step Time Lambda 9914500 198290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23535e+03 1.21532e+04 3.06666e+01 6.70994e+01 -9.02694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52593e+04 -1.54219e+04 -1.25464e+05 3.18852e+04 -9.35791e+04 Temperature Pressure (bar) Constr. rmsd 3.04998e+02 1.10049e+02 1.98002e-04 DD step 9914999 load imb.: force 20.5% Step Time Lambda 9915000 198300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12580e+03 1.21284e+04 3.91009e+01 3.98086e+01 -9.12590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46750e+04 -1.52390e+04 -1.25840e+05 3.13141e+04 -9.45258e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 -1.90369e+00 1.96486e-04 DD step 9915499 load imb.: force 19.6% Step Time Lambda 9915500 198310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13893e+03 1.21292e+04 2.50577e+01 5.24747e+01 -9.16037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41107e+04 -1.51112e+04 -1.25480e+05 3.13546e+04 -9.41252e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 -5.12955e+01 2.05170e-04 DD step 9915999 load imb.: force 18.5% Step Time Lambda 9916000 198320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15026e+03 1.22907e+04 2.44509e+01 4.81837e+01 -9.10806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51020e+04 -1.53250e+04 -1.25994e+05 3.16169e+04 -9.43771e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 6.58393e+01 1.87747e-04 DD step 9916499 load imb.: force 18.6% Step Time Lambda 9916500 198330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00282e+03 1.21330e+04 1.85841e+01 5.48706e+01 -9.12563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48310e+04 -1.52036e+04 -1.26082e+05 3.14707e+04 -9.46110e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 -3.62579e+01 1.95938e-04 DD step 9916999 load imb.: force 17.5% Step Time Lambda 9917000 198340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96298e+03 1.22095e+04 3.16000e+01 5.03310e+01 -9.06255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52563e+04 -1.52241e+04 -1.25852e+05 3.16473e+04 -9.42042e+04 Temperature Pressure (bar) Constr. rmsd 3.02722e+02 -1.32657e+01 2.08140e-04 DD step 9917499 load imb.: force 20.0% Step Time Lambda 9917500 198350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01221e+03 1.23217e+04 4.03713e+01 5.72433e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48806e+04 -1.53119e+04 -1.25919e+05 3.11308e+04 -9.47885e+04 Temperature Pressure (bar) Constr. rmsd 2.97782e+02 -5.10796e+01 2.00113e-04 DD step 9917999 load imb.: force 17.8% Step Time Lambda 9918000 198360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17913e+03 1.23190e+04 2.46290e+01 6.50062e+01 -9.06636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46264e+04 -1.53708e+04 -1.25073e+05 3.11196e+04 -9.39536e+04 Temperature Pressure (bar) Constr. rmsd 2.97674e+02 -9.58935e+01 2.03529e-04 DD step 9918499 load imb.: force 20.1% Step Time Lambda 9918500 198370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25094e+03 1.21179e+04 1.92863e+01 4.59567e+01 -9.07775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47104e+04 -1.52501e+04 -1.25304e+05 3.15171e+04 -9.37869e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 5.38548e+01 1.91803e-04 DD step 9918999 load imb.: force 17.5% Step Time Lambda 9919000 198380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11214e+03 1.22047e+04 2.12350e+01 6.36161e+01 -9.10934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49608e+04 -1.52515e+04 -1.25904e+05 3.13394e+04 -9.45646e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 -5.55416e+00 1.93612e-04 DD step 9919499 load imb.: force 20.8% Step Time Lambda 9919500 198390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05411e+03 1.22281e+04 2.92617e+01 6.41032e+01 -9.11517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48361e+04 -1.51544e+04 -1.25767e+05 3.18575e+04 -9.39091e+04 Temperature Pressure (bar) Constr. rmsd 3.04733e+02 7.10616e+01 1.92729e-04 DD step 9919999 load imb.: force 17.8% Step Time Lambda 9920000 198400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00589e+03 1.25598e+04 2.20162e+01 6.93909e+01 -9.11128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59356e+04 -1.53635e+04 -1.26755e+05 3.15689e+04 -9.51859e+04 Temperature Pressure (bar) Constr. rmsd 3.01972e+02 -1.08316e+02 2.02684e-04 DD step 9920499 load imb.: force 17.1% Step Time Lambda 9920500 198410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03797e+03 1.21796e+04 2.47222e+01 6.11026e+01 -9.11424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46063e+04 -1.53085e+04 -1.25754e+05 3.12901e+04 -9.44637e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 2.63235e+01 1.95042e-04 DD step 9920999 load imb.: force 19.9% Step Time Lambda 9921000 198420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88151e+03 1.21953e+04 2.01071e+01 5.62622e+01 -9.14839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42530e+04 -1.51337e+04 -1.25717e+05 3.15981e+04 -9.41194e+04 Temperature Pressure (bar) Constr. rmsd 3.02251e+02 -1.47859e+01 1.87866e-04 DD step 9921499 load imb.: force 19.3% Step Time Lambda 9921500 198430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97851e+03 1.23186e+04 2.34096e+01 5.63513e+01 -9.10341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56330e+04 -1.53494e+04 -1.26639e+05 3.17055e+04 -9.49340e+04 Temperature Pressure (bar) Constr. rmsd 3.03278e+02 1.12853e+02 1.96941e-04 DD step 9921999 load imb.: force 19.8% Step Time Lambda 9922000 198440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09557e+03 1.23325e+04 2.51769e+01 9.01139e+01 -9.12760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48467e+04 -1.53658e+04 -1.25945e+05 3.13441e+04 -9.46011e+04 Temperature Pressure (bar) Constr. rmsd 2.99821e+02 -1.25401e+02 2.05127e-04 DD step 9922499 load imb.: force 22.6% Step Time Lambda 9922500 198450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16200e+03 1.21346e+04 2.87139e+01 8.33436e+01 -9.16408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46574e+04 -1.52451e+04 -1.26135e+05 3.11503e+04 -9.49843e+04 Temperature Pressure (bar) Constr. rmsd 2.97968e+02 -6.54999e+01 1.98489e-04 DD step 9922999 load imb.: force 18.1% Step Time Lambda 9923000 198460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16979e+03 1.22750e+04 3.94486e+01 7.44716e+01 -9.14204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48713e+04 -1.53690e+04 -1.26102e+05 3.12895e+04 -9.48125e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 5.33949e+01 2.03523e-04 DD step 9923499 load imb.: force 16.0% Step Time Lambda 9923500 198470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09079e+03 1.22607e+04 3.63020e+01 5.78831e+01 -9.12362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47411e+04 -1.52175e+04 -1.25749e+05 3.11709e+04 -9.45782e+04 Temperature Pressure (bar) Constr. rmsd 2.98165e+02 1.62359e+01 1.97882e-04 DD step 9923999 load imb.: force 19.0% Step Time Lambda 9924000 198480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08701e+03 1.22168e+04 1.66232e+01 6.31173e+01 -9.13680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43530e+04 -1.52339e+04 -1.25571e+05 3.15511e+04 -9.40203e+04 Temperature Pressure (bar) Constr. rmsd 3.01801e+02 3.89606e+00 1.92963e-04 DD step 9924499 load imb.: force 16.9% Step Time Lambda 9924500 198490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03639e+03 1.22218e+04 3.48498e+01 5.50113e+01 -9.09742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49800e+04 -1.53300e+04 -1.25936e+05 3.11565e+04 -9.47795e+04 Temperature Pressure (bar) Constr. rmsd 2.98027e+02 6.13368e+01 1.87596e-04 DD step 9924999 load imb.: force 18.0% Step Time Lambda 9925000 198500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28307e+03 1.22618e+04 2.82863e+01 5.69709e+01 -9.12290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46164e+04 -1.53640e+04 -1.25579e+05 3.11911e+04 -9.43881e+04 Temperature Pressure (bar) Constr. rmsd 2.98358e+02 5.10431e+01 1.88802e-04 DD step 9925499 load imb.: force 19.5% Step Time Lambda 9925500 198510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11302e+03 1.21448e+04 3.34877e+01 5.56576e+01 -9.10790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44989e+04 -1.52680e+04 -1.25499e+05 3.12197e+04 -9.42793e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 -5.57938e-01 1.93704e-04 DD step 9925999 load imb.: force 19.6% Step Time Lambda 9926000 198520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08336e+03 1.20626e+04 2.22422e+01 5.91815e+01 -9.12725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42701e+04 -1.51653e+04 -1.25480e+05 3.13446e+04 -9.41359e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 -5.05216e+01 2.07984e-04 DD step 9926499 load imb.: force 17.0% Step Time Lambda 9926500 198530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88818e+03 1.22436e+04 3.16865e+01 5.10329e+01 -9.09629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41875e+04 -1.51358e+04 -1.25072e+05 3.18276e+04 -9.32442e+04 Temperature Pressure (bar) Constr. rmsd 3.04447e+02 3.49182e+01 2.00467e-04 DD step 9926999 load imb.: force 19.5% Step Time Lambda 9927000 198540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12273e+03 1.22669e+04 3.01980e+01 7.76354e+01 -9.07458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49247e+04 -1.52275e+04 -1.25400e+05 3.16471e+04 -9.37534e+04 Temperature Pressure (bar) Constr. rmsd 3.02720e+02 8.52363e+01 1.88440e-04 DD step 9927499 load imb.: force 15.4% Step Time Lambda 9927500 198550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08214e+03 1.20202e+04 4.09699e+01 9.53559e+01 -9.07665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46515e+04 -1.50737e+04 -1.25253e+05 3.14633e+04 -9.37896e+04 Temperature Pressure (bar) Constr. rmsd 3.00962e+02 -4.20241e+01 1.97077e-04 DD step 9927999 load imb.: force 17.8% Step Time Lambda 9928000 198560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26134e+03 1.18453e+04 2.65685e+01 7.69242e+01 -9.13257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37277e+04 -1.51052e+04 -1.24948e+05 3.12422e+04 -9.37062e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 -3.41339e+01 1.93602e-04 DD step 9928499 load imb.: force 22.5% Step Time Lambda 9928500 198570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15801e+03 1.20591e+04 4.86807e+01 7.39480e+01 -9.05554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43957e+04 -1.52155e+04 -1.24827e+05 3.13516e+04 -9.34752e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 4.49115e+01 1.88927e-04 DD step 9928999 load imb.: force 19.7% Step Time Lambda 9929000 198580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10152e+03 1.23774e+04 4.09608e+01 6.04376e+01 -9.14747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51243e+04 -1.53246e+04 -1.26343e+05 3.15195e+04 -9.48237e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 7.14412e+00 1.91583e-04 DD step 9929499 load imb.: force 19.5% Step Time Lambda 9929500 198590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01594e+03 1.21690e+04 2.71336e+01 6.69593e+01 -9.10138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46285e+04 -1.51348e+04 -1.25498e+05 3.11236e+04 -9.43745e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 -3.66544e+01 1.99121e-04 DD step 9929999 load imb.: force 17.0% Step Time Lambda 9930000 198600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14146e+03 1.22931e+04 5.43873e+01 7.11303e+01 -9.12439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47569e+04 -1.54021e+04 -1.25843e+05 3.12091e+04 -9.46337e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 -5.79932e+01 2.00986e-04 DD step 9930499 load imb.: force 19.7% Step Time Lambda 9930500 198610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96676e+03 1.23112e+04 4.15113e+01 4.67767e+01 -9.10612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57029e+04 -1.53360e+04 -1.26734e+05 3.11912e+04 -9.55426e+04 Temperature Pressure (bar) Constr. rmsd 2.98359e+02 2.33453e+01 1.99776e-04 DD step 9930999 load imb.: force 16.2% Step Time Lambda 9931000 198620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87962e+03 1.22285e+04 2.18642e+01 8.18322e+01 -9.06688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50134e+04 -1.53006e+04 -1.25771e+05 3.11131e+04 -9.46580e+04 Temperature Pressure (bar) Constr. rmsd 2.97612e+02 -5.89862e+01 1.97125e-04 DD step 9931499 load imb.: force 16.1% Step Time Lambda 9931500 198630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10280e+03 1.23803e+04 4.49022e+01 3.94713e+01 -9.08644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51061e+04 -1.53846e+04 -1.25788e+05 3.14962e+04 -9.42915e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 5.42748e+01 2.04434e-04 DD step 9931999 load imb.: force 20.7% Step Time Lambda 9932000 198640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10328e+03 1.23755e+04 2.50992e+01 5.75715e+01 -9.13189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48257e+04 -1.53085e+04 -1.25892e+05 3.15973e+04 -9.42943e+04 Temperature Pressure (bar) Constr. rmsd 3.02244e+02 -2.96451e+01 2.01943e-04 DD step 9932499 load imb.: force 18.4% Step Time Lambda 9932500 198650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10229e+03 1.21817e+04 3.61669e+01 5.19144e+01 -9.10118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48797e+04 -1.52675e+04 -1.25787e+05 3.15653e+04 -9.42217e+04 Temperature Pressure (bar) Constr. rmsd 3.01937e+02 -8.69853e+01 2.01735e-04 DD step 9932999 load imb.: force 18.0% Step Time Lambda 9933000 198660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21591e+03 1.21958e+04 2.30110e+01 5.17898e+01 -9.08930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52402e+04 -1.53798e+04 -1.26026e+05 3.10558e+04 -9.49707e+04 Temperature Pressure (bar) Constr. rmsd 2.97064e+02 2.14496e+01 1.92063e-04 DD step 9933499 load imb.: force 19.2% Step Time Lambda 9933500 198670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26844e+03 1.20896e+04 2.41222e+01 5.91807e+01 -9.09498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46893e+04 -1.53578e+04 -1.25556e+05 3.17725e+04 -9.37832e+04 Temperature Pressure (bar) Constr. rmsd 3.03919e+02 -6.70515e+01 1.96744e-04 DD step 9933999 load imb.: force 18.7% Step Time Lambda 9934000 198680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13194e+03 1.21878e+04 3.93170e+01 5.28906e+01 -9.09066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50162e+04 -1.52399e+04 -1.25751e+05 3.14894e+04 -9.42613e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 7.25731e+01 2.03291e-04 DD step 9934499 load imb.: force 18.4% Step Time Lambda 9934500 198690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14240e+03 1.23419e+04 2.36702e+01 4.09534e+01 -9.11681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50441e+04 -1.53412e+04 -1.26004e+05 3.12922e+04 -9.47122e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 3.38904e+01 1.88357e-04 DD step 9934999 load imb.: force 16.5% Step Time Lambda 9935000 198700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15103e+03 1.23345e+04 3.12340e+01 5.89862e+01 -9.10038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51331e+04 -1.52642e+04 -1.25825e+05 3.14602e+04 -9.43652e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 -6.00733e+01 1.83707e-04 DD step 9935499 load imb.: force 20.6% Step Time Lambda 9935500 198710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18354e+03 1.23519e+04 2.52528e+01 5.93950e+01 -9.09082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50524e+04 -1.53231e+04 -1.25664e+05 3.12903e+04 -9.43734e+04 Temperature Pressure (bar) Constr. rmsd 2.99307e+02 -6.11020e+01 1.98163e-04 DD step 9935999 load imb.: force 16.8% Step Time Lambda 9936000 198720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06065e+03 1.23215e+04 3.44373e+01 5.42156e+01 -9.03441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60964e+04 -1.52828e+04 -1.26252e+05 3.10527e+04 -9.51998e+04 Temperature Pressure (bar) Constr. rmsd 2.97034e+02 1.41978e+02 1.98213e-04 DD step 9936499 load imb.: force 20.4% Step Time Lambda 9936500 198730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02970e+03 1.22162e+04 2.42922e+01 4.52237e+01 -9.13650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47986e+04 -1.52705e+04 -1.26119e+05 3.09731e+04 -9.51456e+04 Temperature Pressure (bar) Constr. rmsd 2.96272e+02 1.04575e+01 1.97600e-04 DD step 9936999 load imb.: force 18.9% Step Time Lambda 9937000 198740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24029e+03 1.24407e+04 3.13014e+01 6.17725e+01 -9.11395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55044e+04 -1.54525e+04 -1.26322e+05 3.12160e+04 -9.51064e+04 Temperature Pressure (bar) Constr. rmsd 2.98596e+02 -1.13524e+01 1.89235e-04 DD step 9937499 load imb.: force 18.6% Step Time Lambda 9937500 198750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05587e+03 1.23184e+04 3.61114e+01 6.66767e+01 -9.05416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47041e+04 -1.52700e+04 -1.25039e+05 3.12462e+04 -9.37925e+04 Temperature Pressure (bar) Constr. rmsd 2.98885e+02 2.06259e+01 1.93549e-04 DD step 9937999 load imb.: force 20.1% Step Time Lambda 9938000 198760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99628e+03 1.21624e+04 1.70347e+01 4.12735e+01 -9.10018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46989e+04 -1.51004e+04 -1.25584e+05 3.11268e+04 -9.44574e+04 Temperature Pressure (bar) Constr. rmsd 2.97743e+02 1.22478e+02 1.99636e-04 DD step 9938499 load imb.: force 20.0% Step Time Lambda 9938500 198770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13445e+03 1.21272e+04 2.45710e+01 5.48617e+01 -9.17841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45690e+04 -1.52382e+04 -1.26250e+05 3.19041e+04 -9.43461e+04 Temperature Pressure (bar) Constr. rmsd 3.05178e+02 4.32284e+01 1.88123e-04 DD step 9938999 load imb.: force 18.7% Step Time Lambda 9939000 198780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12026e+03 1.22707e+04 1.89702e+01 8.55879e+01 -9.12019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44729e+04 -1.52444e+04 -1.25424e+05 3.11454e+04 -9.42783e+04 Temperature Pressure (bar) Constr. rmsd 2.97921e+02 -3.87703e+01 1.90258e-04 DD step 9939499 load imb.: force 18.2% Step Time Lambda 9939500 198790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18755e+03 1.21840e+04 3.69055e+01 5.45143e+01 -9.07047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54034e+04 -1.53642e+04 -1.26009e+05 3.12863e+04 -9.47231e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 -1.97502e+01 1.91849e-04 DD step 9939999 load imb.: force 20.5% Step Time Lambda 9940000 198800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99134e+03 1.23628e+04 2.55424e+01 6.56233e+01 -9.13467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49579e+04 -1.52816e+04 -1.26141e+05 3.16867e+04 -9.44542e+04 Temperature Pressure (bar) Constr. rmsd 3.03099e+02 2.34581e+01 2.02759e-04 DD step 9940499 load imb.: force 16.3% Step Time Lambda 9940500 198810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18224e+03 1.22575e+04 2.05166e+01 4.06401e+01 -9.12082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46954e+04 -1.52554e+04 -1.25658e+05 3.11665e+04 -9.44917e+04 Temperature Pressure (bar) Constr. rmsd 2.98122e+02 -4.47344e+01 1.88645e-04 DD step 9940999 load imb.: force 18.6% Step Time Lambda 9941000 198820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09369e+03 1.22319e+04 2.92836e+01 5.84014e+01 -9.11782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43181e+04 -1.51914e+04 -1.25274e+05 3.06757e+04 -9.45987e+04 Temperature Pressure (bar) Constr. rmsd 2.93428e+02 4.40190e+01 1.94976e-04 DD step 9941499 load imb.: force 21.0% Step Time Lambda 9941500 198830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90361e+03 1.21522e+04 3.75027e+01 7.25015e+01 -9.12560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41527e+04 -1.51522e+04 -1.25395e+05 3.15621e+04 -9.38329e+04 Temperature Pressure (bar) Constr. rmsd 3.01907e+02 1.69414e+01 1.94483e-04 DD step 9941999 load imb.: force 25.3% Step Time Lambda 9942000 198840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16165e+03 1.20641e+04 2.61798e+01 6.34106e+01 -9.14202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45051e+04 -1.52112e+04 -1.25821e+05 3.13321e+04 -9.44890e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 4.99500e+01 1.98548e-04 DD step 9942499 load imb.: force 20.4% Step Time Lambda 9942500 198850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95965e+03 1.23692e+04 4.30051e+01 6.10963e+01 -9.11645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50461e+04 -1.53424e+04 -1.26120e+05 3.12005e+04 -9.49196e+04 Temperature Pressure (bar) Constr. rmsd 2.98448e+02 -1.94608e+00 1.97414e-04 DD step 9942999 load imb.: force 21.2% Step Time Lambda 9943000 198860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16466e+03 1.19796e+04 2.54230e+01 5.14338e+01 -9.12570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46769e+04 -1.52493e+04 -1.25962e+05 3.18231e+04 -9.41390e+04 Temperature Pressure (bar) Constr. rmsd 3.04404e+02 1.36080e+01 1.92154e-04 DD step 9943499 load imb.: force 19.1% Step Time Lambda 9943500 198870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95602e+03 1.21524e+04 3.66610e+01 7.28974e+01 -9.09688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48070e+04 -1.52137e+04 -1.25771e+05 3.14288e+04 -9.43426e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 -3.41818e+00 1.90724e-04 DD step 9943999 load imb.: force 20.1% Step Time Lambda 9944000 198880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24289e+03 1.22609e+04 2.20655e+01 7.02313e+01 -9.08553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50967e+04 -1.55084e+04 -1.25864e+05 3.14361e+04 -9.44282e+04 Temperature Pressure (bar) Constr. rmsd 3.00702e+02 -3.39883e+01 1.88006e-04 DD step 9944499 load imb.: force 20.2% Step Time Lambda 9944500 198890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08749e+03 1.22513e+04 2.80602e+01 5.51849e+01 -9.09181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50756e+04 -1.51607e+04 -1.25732e+05 3.14417e+04 -9.42908e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 -1.50075e+01 1.98708e-04 DD step 9944999 load imb.: force 22.0% Step Time Lambda 9945000 198900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10089e+03 1.25365e+04 3.15497e+01 5.24037e+01 -9.07345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57561e+04 -1.55090e+04 -1.26278e+05 3.11427e+04 -9.51356e+04 Temperature Pressure (bar) Constr. rmsd 2.97895e+02 1.75013e+01 1.96625e-04 DD step 9945499 load imb.: force 24.0% Step Time Lambda 9945500 198910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16816e+03 1.22194e+04 2.23594e+01 5.54245e+01 -9.06224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54497e+04 -1.54014e+04 -1.26008e+05 3.16658e+04 -9.43423e+04 Temperature Pressure (bar) Constr. rmsd 3.02899e+02 4.68620e+01 1.91726e-04 DD step 9945999 load imb.: force 21.7% Step Time Lambda 9946000 198920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19978e+03 1.22106e+04 4.45000e+01 6.27845e+01 -9.11394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52813e+04 -1.51824e+04 -1.26086e+05 3.15152e+04 -9.45704e+04 Temperature Pressure (bar) Constr. rmsd 3.01458e+02 4.41398e+01 1.93498e-04 DD step 9946499 load imb.: force 24.2% Step Time Lambda 9946500 198930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00336e+03 1.22015e+04 2.80160e+01 4.92844e+01 -9.08361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42355e+04 -1.52067e+04 -1.24996e+05 3.14706e+04 -9.35254e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 -4.48695e+01 2.11278e-04 DD step 9946999 load imb.: force 19.1% Step Time Lambda 9947000 198940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09871e+03 1.23196e+04 4.18422e+01 5.92323e+01 -9.12053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51611e+04 -1.53702e+04 -1.26217e+05 3.14829e+04 -9.47343e+04 Temperature Pressure (bar) Constr. rmsd 3.01149e+02 1.35345e+01 2.03087e-04 DD step 9947499 load imb.: force 18.8% Step Time Lambda 9947500 198950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93230e+03 1.21608e+04 2.51863e+01 7.65988e+01 -9.05363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47012e+04 -1.52025e+04 -1.25245e+05 3.14939e+04 -9.37512e+04 Temperature Pressure (bar) Constr. rmsd 3.01254e+02 -6.92052e+00 1.97988e-04 DD step 9947999 load imb.: force 18.6% Step Time Lambda 9948000 198960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22414e+03 1.22741e+04 3.90160e+01 4.68557e+01 -9.09017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45716e+04 -1.53319e+04 -1.25221e+05 3.13147e+04 -9.39064e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 -1.68804e+01 1.90645e-04 DD step 9948499 load imb.: force 19.0% Step Time Lambda 9948500 198970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02870e+03 1.22069e+04 3.27673e+01 6.00660e+01 -9.14606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51101e+04 -1.52826e+04 -1.26525e+05 3.10473e+04 -9.54776e+04 Temperature Pressure (bar) Constr. rmsd 2.96982e+02 7.14380e+01 1.90854e-04 DD step 9948999 load imb.: force 19.7% Step Time Lambda 9949000 198980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03642e+03 1.22615e+04 2.49250e+01 6.13859e+01 -9.07247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48562e+04 -1.52306e+04 -1.25427e+05 3.18546e+04 -9.35727e+04 Temperature Pressure (bar) Constr. rmsd 3.04704e+02 -4.07335e+00 1.99676e-04 DD step 9949499 load imb.: force 19.9% Step Time Lambda 9949500 198990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13442e+03 1.24870e+04 2.24448e+01 4.39796e+01 -9.13941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48939e+04 -1.54832e+04 -1.26083e+05 3.18509e+04 -9.42324e+04 Temperature Pressure (bar) Constr. rmsd 3.04669e+02 -4.36050e+01 2.05727e-04 DD step 9949999 load imb.: force 20.0% Step Time Lambda 9950000 199000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09682e+03 1.26435e+04 2.93436e+01 5.25004e+01 -9.09948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52239e+04 -1.54433e+04 -1.25840e+05 3.14045e+04 -9.44354e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 -1.07622e+01 2.09936e-04 DD step 9950499 load imb.: force 18.5% Step Time Lambda 9950500 199010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14238e+03 1.20499e+04 2.01461e+01 5.09763e+01 -9.17597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41910e+04 -1.52636e+04 -1.25951e+05 3.14155e+04 -9.45354e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 -1.35051e+01 1.98635e-04 DD step 9950999 load imb.: force 18.7% Step Time Lambda 9951000 199020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05230e+03 1.23032e+04 2.55639e+01 6.82974e+01 -9.11550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54172e+04 -1.52604e+04 -1.26383e+05 3.11055e+04 -9.52778e+04 Temperature Pressure (bar) Constr. rmsd 2.97539e+02 5.56972e+01 1.86060e-04 DD step 9951499 load imb.: force 17.8% Step Time Lambda 9951500 199030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17922e+03 1.23946e+04 2.47240e+01 6.06008e+01 -9.08776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44158e+04 -1.53199e+04 -1.24954e+05 3.15354e+04 -9.34186e+04 Temperature Pressure (bar) Constr. rmsd 3.01652e+02 -1.12113e+02 1.84534e-04 DD step 9951999 load imb.: force 17.5% Step Time Lambda 9952000 199040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80376e+03 1.23191e+04 3.60111e+01 5.13379e+01 -9.05534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55768e+04 -1.53121e+04 -1.26232e+05 3.11146e+04 -9.51175e+04 Temperature Pressure (bar) Constr. rmsd 2.97626e+02 3.61498e+01 1.88385e-04 DD step 9952499 load imb.: force 19.3% Step Time Lambda 9952500 199050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17896e+03 1.21135e+04 3.15770e+01 4.76103e+01 -9.10803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45575e+04 -1.53933e+04 -1.25660e+05 3.20039e+04 -9.36556e+04 Temperature Pressure (bar) Constr. rmsd 3.06133e+02 -1.13823e+02 1.86043e-04 DD step 9952999 load imb.: force 19.1% Step Time Lambda 9953000 199060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02063e+03 1.21751e+04 4.92302e+01 5.43970e+01 -9.16699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48271e+04 -1.52439e+04 -1.26442e+05 3.09432e+04 -9.54983e+04 Temperature Pressure (bar) Constr. rmsd 2.95987e+02 -2.80545e+01 1.99645e-04 DD step 9953499 load imb.: force 21.0% Step Time Lambda 9953500 199070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12049e+03 1.21050e+04 2.96417e+01 7.44654e+01 -9.12475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48244e+04 -1.53225e+04 -1.26065e+05 3.10572e+04 -9.50076e+04 Temperature Pressure (bar) Constr. rmsd 2.97078e+02 5.06102e+01 1.96876e-04 DD step 9953999 load imb.: force 17.5% Step Time Lambda 9954000 199080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09803e+03 1.22733e+04 2.59834e+01 6.23753e+01 -9.11701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51136e+04 -1.53711e+04 -1.26195e+05 3.16182e+04 -9.45769e+04 Temperature Pressure (bar) Constr. rmsd 3.02443e+02 4.59597e+01 1.96888e-04 DD step 9954499 load imb.: force 20.3% Step Time Lambda 9954500 199090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04483e+03 1.21866e+04 2.56104e+01 7.04287e+01 -9.11730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46895e+04 -1.52729e+04 -1.25808e+05 3.10619e+04 -9.47460e+04 Temperature Pressure (bar) Constr. rmsd 2.97122e+02 8.18194e+01 1.95573e-04 DD step 9954999 load imb.: force 21.5% Step Time Lambda 9955000 199100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01913e+03 1.23471e+04 3.71495e+01 6.54645e+01 -9.09475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47566e+04 -1.53214e+04 -1.25557e+05 3.13274e+04 -9.42293e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 6.11851e+00 2.01077e-04 DD step 9955499 load imb.: force 17.8% Step Time Lambda 9955500 199110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12545e+03 1.25170e+04 3.09625e+01 4.89690e+01 -9.13586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49718e+04 -1.55030e+04 -1.26111e+05 3.14420e+04 -9.46690e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 -1.29860e+02 1.93479e-04 DD step 9955999 load imb.: force 17.9% Step Time Lambda 9956000 199120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23440e+03 1.22435e+04 2.81450e+01 7.94062e+01 -9.11546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47487e+04 -1.52469e+04 -1.25565e+05 3.13818e+04 -9.41829e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 1.94105e+01 2.03760e-04 DD step 9956499 load imb.: force 19.6% Step Time Lambda 9956500 199130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90292e+03 1.23155e+04 4.55021e+01 7.73333e+01 -9.04268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51893e+04 -1.53846e+04 -1.25659e+05 3.13847e+04 -9.42748e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 -1.07447e+01 1.89982e-04 DD step 9956999 load imb.: force 20.3% Step Time Lambda 9957000 199140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02245e+03 1.23027e+04 2.76897e+01 5.88178e+01 -9.11555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52192e+04 -1.53093e+04 -1.26272e+05 3.15830e+04 -9.46894e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 6.43510e+00 1.91524e-04 DD step 9957499 load imb.: force 18.8% Step Time Lambda 9957500 199150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97706e+03 1.21602e+04 3.41239e+01 7.62003e+01 -9.03109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52696e+04 -1.53314e+04 -1.25664e+05 3.14819e+04 -9.41825e+04 Temperature Pressure (bar) Constr. rmsd 3.01140e+02 1.66506e+02 1.92847e-04 DD step 9957999 load imb.: force 20.0% Step Time Lambda 9958000 199160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05424e+03 1.22293e+04 2.41267e+01 6.27828e+01 -9.12989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49583e+04 -1.53736e+04 -1.26260e+05 3.15199e+04 -9.47404e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 -1.65065e+01 1.94237e-04 DD step 9958499 load imb.: force 18.1% Step Time Lambda 9958500 199170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13280e+03 1.20110e+04 2.79352e+01 6.34778e+01 -9.15200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48395e+04 -1.50701e+04 -1.26194e+05 3.13597e+04 -9.48347e+04 Temperature Pressure (bar) Constr. rmsd 2.99971e+02 2.86767e+01 1.78913e-04 DD step 9958999 load imb.: force 20.5% Step Time Lambda 9959000 199180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25267e+03 1.21478e+04 2.82991e+01 5.31594e+01 -9.09261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50069e+04 -1.52189e+04 -1.25670e+05 3.16582e+04 -9.40118e+04 Temperature Pressure (bar) Constr. rmsd 3.02826e+02 1.33523e+02 2.01816e-04 DD step 9959499 load imb.: force 18.2% Step Time Lambda 9959500 199190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89816e+03 1.20659e+04 3.38407e+01 7.45438e+01 -9.14589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48793e+04 -1.51332e+04 -1.26399e+05 3.15019e+04 -9.48971e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 -1.69641e+01 2.00822e-04 DD step 9959999 load imb.: force 17.6% Step Time Lambda 9960000 199200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03053e+03 1.21083e+04 1.97045e+01 8.23267e+01 -9.05760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47438e+04 -1.52027e+04 -1.25282e+05 3.15662e+04 -9.37154e+04 Temperature Pressure (bar) Constr. rmsd 3.01946e+02 4.30154e+01 1.99623e-04 DD step 9960499 load imb.: force 20.2% Step Time Lambda 9960500 199210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91529e+03 1.24706e+04 3.22846e+01 7.89704e+01 -9.11815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48227e+04 -1.52890e+04 -1.25796e+05 3.07963e+04 -9.49997e+04 Temperature Pressure (bar) Constr. rmsd 2.94581e+02 8.77413e+01 1.90204e-04 DD step 9960999 load imb.: force 17.0% Step Time Lambda 9961000 199220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99459e+03 1.21759e+04 3.47212e+01 5.49138e+01 -9.16209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48984e+04 -1.52460e+04 -1.26505e+05 3.11889e+04 -9.53162e+04 Temperature Pressure (bar) Constr. rmsd 2.98337e+02 -5.25522e+01 1.95568e-04 DD step 9961499 load imb.: force 17.9% Step Time Lambda 9961500 199230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16959e+03 1.23889e+04 3.66573e+01 4.21927e+01 -9.06733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51799e+04 -1.53465e+04 -1.25562e+05 3.13768e+04 -9.41856e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 6.33198e+00 2.02996e-04 DD step 9961999 load imb.: force 18.4% Step Time Lambda 9962000 199240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01654e+03 1.21787e+04 3.51181e+01 6.53286e+01 -9.11226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51894e+04 -1.52344e+04 -1.26251e+05 3.13944e+04 -9.48564e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 9.18456e+01 1.98422e-04 DD step 9962499 load imb.: force 18.2% Step Time Lambda 9962500 199250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06405e+03 1.22294e+04 3.40844e+01 6.78268e+01 -9.07705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44460e+04 -1.52182e+04 -1.25039e+05 3.12250e+04 -9.38143e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 -1.37096e+02 1.95015e-04 DD step 9962999 load imb.: force 18.5% Step Time Lambda 9963000 199260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20087e+03 1.24718e+04 2.82931e+01 4.78931e+01 -9.04919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55791e+04 -1.53868e+04 -1.25709e+05 3.14339e+04 -9.42751e+04 Temperature Pressure (bar) Constr. rmsd 3.00680e+02 1.38007e+02 2.01418e-04 DD step 9963499 load imb.: force 19.9% Step Time Lambda 9963500 199270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08660e+03 1.23163e+04 2.50496e+01 7.55301e+01 -9.10887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49010e+04 -1.53126e+04 -1.25799e+05 3.12499e+04 -9.45489e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 -5.50514e+01 1.93542e-04 DD step 9963999 load imb.: force 19.0% Step Time Lambda 9964000 199280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20137e+03 1.23661e+04 3.60929e+01 6.06051e+01 -9.05504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49712e+04 -1.52462e+04 -1.25104e+05 3.12283e+04 -9.38754e+04 Temperature Pressure (bar) Constr. rmsd 2.98714e+02 -5.40896e+00 1.90274e-04 DD step 9964499 load imb.: force 18.0% Step Time Lambda 9964500 199290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01586e+03 1.22812e+04 5.75874e+01 5.62363e+01 -9.13634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49916e+04 -1.52437e+04 -1.26188e+05 3.18172e+04 -9.43706e+04 Temperature Pressure (bar) Constr. rmsd 3.04347e+02 6.36573e+01 1.88829e-04 DD step 9964999 load imb.: force 19.2% Step Time Lambda 9965000 199300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19159e+03 1.21628e+04 3.26999e+01 5.36878e+01 -9.10672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38755e+04 -1.52290e+04 -1.24731e+05 3.19053e+04 -9.28255e+04 Temperature Pressure (bar) Constr. rmsd 3.05190e+02 -1.51814e+01 1.96716e-04 DD step 9965499 load imb.: force 18.6% Step Time Lambda 9965500 199310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91124e+03 1.24218e+04 2.29357e+01 4.93640e+01 -9.06820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51561e+04 -1.52719e+04 -1.25705e+05 3.15114e+04 -9.41933e+04 Temperature Pressure (bar) Constr. rmsd 3.01422e+02 -7.41984e+01 2.06867e-04 DD step 9965999 load imb.: force 21.4% Step Time Lambda 9966000 199320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14309e+03 1.22717e+04 4.08095e+01 3.40755e+01 -9.08870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51052e+04 -1.53488e+04 -1.25851e+05 3.13989e+04 -9.44524e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 5.30864e+00 2.04064e-04 DD step 9966499 load imb.: force 19.7% Step Time Lambda 9966500 199330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92112e+03 1.23633e+04 3.74198e+01 6.73427e+01 -9.02523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51053e+04 -1.51540e+04 -1.25122e+05 3.13881e+04 -9.37343e+04 Temperature Pressure (bar) Constr. rmsd 3.00243e+02 2.24867e+01 1.92072e-04 DD step 9966999 load imb.: force 21.7% Step Time Lambda 9967000 199340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00347e+03 1.23501e+04 3.67636e+01 5.22540e+01 -9.08285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53124e+04 -1.53460e+04 -1.26044e+05 3.13139e+04 -9.47304e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 -6.55573e+01 1.98001e-04 DD step 9967499 load imb.: force 19.1% Step Time Lambda 9967500 199350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06951e+03 1.23636e+04 3.01252e+01 5.18259e+01 -9.12013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51528e+04 -1.52723e+04 -1.26111e+05 3.16298e+04 -9.44816e+04 Temperature Pressure (bar) Constr. rmsd 3.02554e+02 4.55669e+01 1.96614e-04 DD step 9967999 load imb.: force 18.7% Step Time Lambda 9968000 199360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03735e+03 1.21091e+04 3.07239e+01 7.78047e+01 -9.15523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41817e+04 -1.52236e+04 -1.25703e+05 3.15844e+04 -9.41181e+04 Temperature Pressure (bar) Constr. rmsd 3.02121e+02 2.93938e+01 1.93608e-04 DD step 9968499 load imb.: force 20.2% Step Time Lambda 9968500 199370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04896e+03 1.22867e+04 2.31746e+01 7.23167e+01 -9.11616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50594e+04 -1.52697e+04 -1.26060e+05 3.16716e+04 -9.43879e+04 Temperature Pressure (bar) Constr. rmsd 3.02955e+02 8.25396e+01 2.07261e-04 DD step 9968999 load imb.: force 19.8% Step Time Lambda 9969000 199380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03962e+03 1.21242e+04 3.37153e+01 2.93610e+01 -9.12966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46445e+04 -1.52018e+04 -1.25916e+05 3.13416e+04 -9.45745e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 7.89316e+01 2.02111e-04 DD step 9969499 load imb.: force 18.5% Step Time Lambda 9969500 199390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98690e+03 1.20698e+04 2.09771e+01 6.38604e+01 -9.09933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41528e+04 -1.53024e+04 -1.25307e+05 3.11466e+04 -9.41605e+04 Temperature Pressure (bar) Constr. rmsd 2.97932e+02 -1.35003e+02 2.04240e-04 DD step 9969999 load imb.: force 19.3% Step Time Lambda 9970000 199400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14106e+03 1.24465e+04 3.04488e+01 5.77014e+01 -9.10393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52249e+04 -1.54493e+04 -1.26038e+05 3.16374e+04 -9.44004e+04 Temperature Pressure (bar) Constr. rmsd 3.02628e+02 3.37510e+01 2.04736e-04 DD step 9970499 load imb.: force 22.3% Step Time Lambda 9970500 199410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18925e+03 1.21810e+04 3.31335e+01 7.31269e+01 -9.01063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46947e+04 -1.53417e+04 -1.24666e+05 3.12882e+04 -9.33779e+04 Temperature Pressure (bar) Constr. rmsd 2.99287e+02 7.96473e+01 1.92137e-04 DD step 9970999 load imb.: force 20.3% Step Time Lambda 9971000 199420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01473e+03 1.22060e+04 2.59543e+01 5.48649e+01 -9.10401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47287e+04 -1.52247e+04 -1.25692e+05 3.16124e+04 -9.40796e+04 Temperature Pressure (bar) Constr. rmsd 3.02388e+02 -1.55444e+02 1.97187e-04 DD step 9971499 load imb.: force 19.2% Step Time Lambda 9971500 199430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20390e+03 1.19338e+04 2.49808e+01 6.38974e+01 -9.12298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43635e+04 -1.51543e+04 -1.25521e+05 3.15861e+04 -9.39350e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 -2.82166e+01 2.07272e-04 DD step 9971999 load imb.: force 17.7% Step Time Lambda 9972000 199440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12158e+03 1.22268e+04 3.26228e+01 8.05901e+01 -9.09031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47934e+04 -1.52892e+04 -1.25524e+05 3.18351e+04 -9.36890e+04 Temperature Pressure (bar) Constr. rmsd 3.04518e+02 -3.69399e+01 2.00751e-04 DD step 9972499 load imb.: force 19.5% Step Time Lambda 9972500 199450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95210e+03 1.23890e+04 1.76021e+01 7.77904e+01 -9.14331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47157e+04 -1.53153e+04 -1.26028e+05 3.10537e+04 -9.49740e+04 Temperature Pressure (bar) Constr. rmsd 2.97044e+02 6.47189e+01 1.94642e-04 DD step 9972999 load imb.: force 19.6% Step Time Lambda 9973000 199460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97943e+03 1.22659e+04 3.25852e+01 7.44384e+01 -9.09100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51719e+04 -1.52919e+04 -1.26022e+05 3.14104e+04 -9.46112e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 9.30670e+01 1.95925e-04 DD step 9973499 load imb.: force 17.8% Step Time Lambda 9973500 199470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10389e+03 1.21022e+04 3.04514e+01 8.08161e+01 -9.07814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42569e+04 -1.50948e+04 -1.24816e+05 3.15384e+04 -9.32774e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 3.65204e+01 1.91305e-04 DD step 9973999 load imb.: force 19.5% Step Time Lambda 9974000 199480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18718e+03 1.21620e+04 4.00509e+01 3.94952e+01 -9.02936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.52903e+04 -1.24611e+05 3.09451e+04 -9.36663e+04 Temperature Pressure (bar) Constr. rmsd 2.96005e+02 6.10465e+01 1.90345e-04 DD step 9974499 load imb.: force 18.7% Step Time Lambda 9974500 199490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12395e+03 1.22201e+04 3.18701e+01 5.85401e+01 -9.09043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46004e+04 -1.51965e+04 -1.25267e+05 3.13114e+04 -9.39552e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 7.59040e+01 1.82609e-04 DD step 9974999 load imb.: force 17.8% Step Time Lambda 9975000 199500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98671e+03 1.25551e+04 3.76722e+01 5.86031e+01 -9.07941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52530e+04 -1.53465e+04 -1.25755e+05 3.16967e+04 -9.40587e+04 Temperature Pressure (bar) Constr. rmsd 3.03195e+02 -2.13268e+01 1.94711e-04 DD step 9975499 load imb.: force 19.6% Step Time Lambda 9975500 199510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10904e+03 1.23997e+04 3.45502e+01 8.68472e+01 -9.05347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52753e+04 -1.54524e+04 -1.25632e+05 3.08949e+04 -9.47373e+04 Temperature Pressure (bar) Constr. rmsd 2.95525e+02 -5.29285e+01 1.83940e-04 DD step 9975999 load imb.: force 15.9% Step Time Lambda 9976000 199520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08142e+03 1.21789e+04 3.47186e+01 6.70955e+01 -9.08836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44191e+04 -1.51839e+04 -1.25124e+05 3.10584e+04 -9.40661e+04 Temperature Pressure (bar) Constr. rmsd 2.97089e+02 -9.33952e+01 2.00786e-04 DD step 9976499 load imb.: force 17.9% Step Time Lambda 9976500 199530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06606e+03 1.22152e+04 3.06158e+01 4.77472e+01 -9.13518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43262e+04 -1.51823e+04 -1.25501e+05 3.14717e+04 -9.40291e+04 Temperature Pressure (bar) Constr. rmsd 3.01042e+02 -3.63228e+01 2.05258e-04 DD step 9976999 load imb.: force 17.4% Step Time Lambda 9977000 199540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28208e+03 1.20513e+04 3.12067e+01 6.51859e+01 -9.09836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46992e+04 -1.51348e+04 -1.25388e+05 3.14815e+04 -9.39064e+04 Temperature Pressure (bar) Constr. rmsd 3.01136e+02 1.01930e+01 2.01464e-04 DD step 9977499 load imb.: force 19.1% Step Time Lambda 9977500 199550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96752e+03 1.22184e+04 4.01777e+01 5.92517e+01 -9.13597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50118e+04 -1.51722e+04 -1.26258e+05 3.14552e+04 -9.48032e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 9.43661e-01 2.07238e-04 DD step 9977999 load imb.: force 18.1% Step Time Lambda 9978000 199560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13445e+03 1.22141e+04 3.69212e+01 5.93350e+01 -9.13906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41072e+04 -1.53057e+04 -1.25359e+05 3.15067e+04 -9.38520e+04 Temperature Pressure (bar) Constr. rmsd 3.01377e+02 -3.57708e+01 1.95771e-04 DD step 9978499 load imb.: force 20.3% Step Time Lambda 9978500 199570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24922e+03 1.23765e+04 4.19907e+01 7.25434e+01 -9.09909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50186e+04 -1.53699e+04 -1.25639e+05 3.15044e+04 -9.41348e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 1.04771e+02 1.94750e-04 DD step 9978999 load imb.: force 19.3% Step Time Lambda 9979000 199580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07033e+03 1.21759e+04 2.80447e+01 7.49519e+01 -9.11606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45483e+04 -1.52197e+04 -1.25579e+05 3.11328e+04 -9.44465e+04 Temperature Pressure (bar) Constr. rmsd 2.97800e+02 8.25465e+01 1.88012e-04 DD step 9979499 load imb.: force 17.2% Step Time Lambda 9979500 199590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13516e+03 1.23582e+04 3.04918e+01 6.04991e+01 -9.08593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55005e+04 -1.54827e+04 -1.26258e+05 3.11473e+04 -9.51107e+04 Temperature Pressure (bar) Constr. rmsd 2.97939e+02 -3.21113e+01 1.83371e-04 DD step 9979999 load imb.: force 17.7% Step Time Lambda 9980000 199600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14018e+03 1.24065e+04 3.27946e+01 5.27515e+01 -9.16490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47540e+04 -1.53902e+04 -1.26161e+05 3.11947e+04 -9.49663e+04 Temperature Pressure (bar) Constr. rmsd 2.98392e+02 1.78411e+01 1.85932e-04 DD step 9980499 load imb.: force 18.6% Step Time Lambda 9980500 199610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14587e+03 1.22900e+04 2.77648e+01 5.36650e+01 -9.13238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51752e+04 -1.53900e+04 -1.26372e+05 3.12440e+04 -9.51277e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 4.49961e+01 1.97338e-04 DD step 9980999 load imb.: force 18.5% Step Time Lambda 9981000 199620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09688e+03 1.22674e+04 2.76314e+01 5.66625e+01 -9.18170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47596e+04 -1.53458e+04 -1.26474e+05 3.17846e+04 -9.46891e+04 Temperature Pressure (bar) Constr. rmsd 3.04035e+02 7.13770e+00 2.10712e-04 DD step 9981499 load imb.: force 20.2% Step Time Lambda 9981500 199630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09630e+03 1.23319e+04 3.20739e+01 6.35259e+01 -9.05327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53082e+04 -1.53037e+04 -1.25621e+05 3.12249e+04 -9.43960e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 3.91228e+01 1.94333e-04 DD step 9981999 load imb.: force 21.4% Step Time Lambda 9982000 199640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06675e+03 1.21366e+04 3.51943e+01 6.47459e+01 -9.13842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42762e+04 -1.51975e+04 -1.25555e+05 3.15598e+04 -9.39949e+04 Temperature Pressure (bar) Constr. rmsd 3.01884e+02 -3.25019e+01 1.92210e-04 DD step 9982499 load imb.: force 18.6% Step Time Lambda 9982500 199650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04774e+03 1.22572e+04 2.23954e+01 5.15852e+01 -9.10578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49289e+04 -1.52637e+04 -1.25871e+05 3.12427e+04 -9.46288e+04 Temperature Pressure (bar) Constr. rmsd 2.98851e+02 -3.96916e+01 1.94821e-04 DD step 9982999 load imb.: force 19.6% Step Time Lambda 9983000 199660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13912e+03 1.23237e+04 3.34155e+01 5.02775e+01 -9.11012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46272e+04 -1.52672e+04 -1.25449e+05 3.14526e+04 -9.39964e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 -6.32846e+01 1.97078e-04 DD step 9983499 load imb.: force 21.2% Step Time Lambda 9983500 199670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24233e+03 1.22155e+04 2.77596e+01 5.74077e+01 -9.09623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42937e+04 -1.51655e+04 -1.24879e+05 3.11995e+04 -9.36790e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 -6.92746e+01 2.02946e-04 DD step 9983999 load imb.: force 18.8% Step Time Lambda 9984000 199680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10139e+03 1.24408e+04 2.92590e+01 3.79802e+01 -9.06660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49159e+04 -1.52600e+04 -1.25233e+05 3.19367e+04 -9.32959e+04 Temperature Pressure (bar) Constr. rmsd 3.05490e+02 1.29939e+01 2.01314e-04 DD step 9984499 load imb.: force 19.4% Step Time Lambda 9984500 199690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29215e+03 1.21249e+04 3.19395e+01 5.73946e+01 -9.05607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44656e+04 -1.51928e+04 -1.24713e+05 3.19016e+04 -9.28111e+04 Temperature Pressure (bar) Constr. rmsd 3.05154e+02 9.72606e+01 1.90386e-04 DD step 9984999 load imb.: force 17.0% Step Time Lambda 9985000 199700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94351e+03 1.21837e+04 4.09519e+01 7.23388e+01 -9.08545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44569e+04 -1.51853e+04 -1.25256e+05 3.14394e+04 -9.38168e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 3.45677e+01 2.01622e-04 DD step 9985499 load imb.: force 19.1% Step Time Lambda 9985500 199710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84510e+03 1.21595e+04 3.16260e+01 6.24904e+01 -9.09578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47743e+04 -1.51596e+04 -1.25793e+05 3.14712e+04 -9.43217e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 -1.12908e+01 1.91939e-04 DD step 9985999 load imb.: force 21.0% Step Time Lambda 9986000 199720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16320e+03 1.24046e+04 2.54533e+01 7.72877e+01 -9.07722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45111e+04 -1.51369e+04 -1.24750e+05 3.09162e+04 -9.38336e+04 Temperature Pressure (bar) Constr. rmsd 2.95729e+02 -5.81970e+01 1.85680e-04 DD step 9986499 load imb.: force 22.3% Step Time Lambda 9986500 199730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24877e+03 1.21700e+04 4.02505e+01 4.60309e+01 -9.07435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50488e+04 -1.54212e+04 -1.25709e+05 3.15229e+04 -9.41857e+04 Temperature Pressure (bar) Constr. rmsd 3.01532e+02 3.22291e+01 1.93268e-04 DD step 9986999 load imb.: force 18.4% Step Time Lambda 9987000 199740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25436e+03 1.21702e+04 4.41693e+01 6.28733e+01 -9.16151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42770e+04 -1.53721e+04 -1.25733e+05 3.13597e+04 -9.43729e+04 Temperature Pressure (bar) Constr. rmsd 2.99971e+02 -2.95213e+01 1.92143e-04 DD step 9987499 load imb.: force 18.8% Step Time Lambda 9987500 199750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95693e+03 1.22677e+04 2.49643e+01 5.38957e+01 -9.10775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46512e+04 -1.51988e+04 -1.25624e+05 3.15466e+04 -9.40774e+04 Temperature Pressure (bar) Constr. rmsd 3.01758e+02 -4.62014e+00 1.94977e-04 DD step 9987999 load imb.: force 20.2% Step Time Lambda 9988000 199760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00935e+03 1.23198e+04 2.52119e+01 5.71432e+01 -9.15658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53461e+04 -1.53302e+04 -1.26831e+05 3.15132e+04 -9.53174e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 -1.17185e+01 2.14521e-04 DD step 9988499 load imb.: force 20.5% Step Time Lambda 9988500 199770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99808e+03 1.22133e+04 4.29676e+01 4.39813e+01 -9.13195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51778e+04 -1.52856e+04 -1.26485e+05 3.14373e+04 -9.50473e+04 Temperature Pressure (bar) Constr. rmsd 3.00713e+02 3.27339e+01 1.91857e-04 DD step 9988999 load imb.: force 20.5% Step Time Lambda 9989000 199780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09768e+03 1.22495e+04 3.10699e+01 7.31589e+01 -9.13247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56293e+04 -1.52479e+04 -1.26751e+05 3.12460e+04 -9.55046e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 2.46410e+01 1.95443e-04 DD step 9989499 load imb.: force 18.3% Step Time Lambda 9989500 199790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10116e+03 1.23085e+04 2.60424e+01 5.56982e+01 -9.10747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47283e+04 -1.52890e+04 -1.25601e+05 3.14586e+04 -9.41421e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 -1.26112e+01 2.02214e-04 DD step 9989999 load imb.: force 18.8% Step Time Lambda 9990000 199800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09092e+03 1.21328e+04 2.80783e+01 5.25141e+01 -9.06336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46864e+04 -1.52426e+04 -1.25258e+05 3.14310e+04 -9.38273e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 -1.58673e+01 1.91766e-04 DD step 9990499 load imb.: force 18.1% Step Time Lambda 9990500 199810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90735e+03 1.20319e+04 2.45185e+01 6.07575e+01 -9.09309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44892e+04 -1.51872e+04 -1.25583e+05 3.15801e+04 -9.40026e+04 Temperature Pressure (bar) Constr. rmsd 3.02079e+02 2.23940e+01 2.05492e-04 DD step 9990999 load imb.: force 20.1% Step Time Lambda 9991000 199820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99858e+03 1.22956e+04 4.11307e+01 5.46932e+01 -9.14715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48690e+04 -1.52454e+04 -1.26196e+05 3.13326e+04 -9.48633e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 -5.42194e+00 1.94268e-04 DD step 9991499 load imb.: force 18.9% Step Time Lambda 9991500 199830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10579e+03 1.23184e+04 2.47759e+01 5.46706e+01 -9.11245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52325e+04 -1.53711e+04 -1.26225e+05 3.11589e+04 -9.50657e+04 Temperature Pressure (bar) Constr. rmsd 2.98050e+02 -1.90747e+01 1.96017e-04 DD step 9991999 load imb.: force 17.1% Step Time Lambda 9992000 199840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06458e+03 1.20689e+04 2.94541e+01 5.64427e+01 -9.13228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39944e+04 -1.52054e+04 -1.25303e+05 3.15854e+04 -9.37179e+04 Temperature Pressure (bar) Constr. rmsd 3.02130e+02 -6.35376e+01 1.93504e-04 DD step 9992499 load imb.: force 18.9% Step Time Lambda 9992500 199850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09649e+03 1.21210e+04 2.64248e+01 5.96058e+01 -9.12563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49703e+04 -1.52507e+04 -1.26174e+05 3.15101e+04 -9.46637e+04 Temperature Pressure (bar) Constr. rmsd 3.01409e+02 -6.64701e+00 2.08657e-04 DD step 9992999 load imb.: force 21.7% Step Time Lambda 9993000 199860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90255e+03 1.21235e+04 3.16676e+01 4.80574e+01 -9.13623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45107e+04 -1.52240e+04 -1.25991e+05 3.13060e+04 -9.46853e+04 Temperature Pressure (bar) Constr. rmsd 2.99457e+02 -8.93963e+01 1.96197e-04 DD step 9993499 load imb.: force 19.8% Step Time Lambda 9993500 199870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90580e+03 1.21505e+04 2.31994e+01 6.81743e+01 -9.11736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52168e+04 -1.52858e+04 -1.26529e+05 3.12396e+04 -9.52889e+04 Temperature Pressure (bar) Constr. rmsd 2.98822e+02 -3.95295e+01 1.98310e-04 DD step 9993999 load imb.: force 19.3% Step Time Lambda 9994000 199880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94220e+03 1.20949e+04 3.46205e+01 5.34849e+01 -9.12259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45284e+04 -1.51910e+04 -1.25820e+05 3.16642e+04 -9.41559e+04 Temperature Pressure (bar) Constr. rmsd 3.02884e+02 -1.36514e+01 2.00718e-04 DD step 9994499 load imb.: force 19.7% Step Time Lambda 9994500 199890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95149e+03 1.21299e+04 2.27107e+01 3.94552e+01 -9.11115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45205e+04 -1.52386e+04 -1.25727e+05 3.13558e+04 -9.43713e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 1.41408e+01 2.04809e-04 DD step 9994999 load imb.: force 21.7% Step Time Lambda 9995000 199900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17977e+03 1.21659e+04 3.11873e+01 5.19043e+01 -9.15183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44460e+04 -1.54130e+04 -1.25949e+05 3.08462e+04 -9.51024e+04 Temperature Pressure (bar) Constr. rmsd 2.95059e+02 -4.10256e+01 1.95577e-04 DD step 9995499 load imb.: force 21.0% Step Time Lambda 9995500 199910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06074e+03 1.22879e+04 2.97236e+01 5.17041e+01 -9.10935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55510e+04 -1.52890e+04 -1.26504e+05 3.10373e+04 -9.54662e+04 Temperature Pressure (bar) Constr. rmsd 2.96887e+02 6.59410e+01 1.89098e-04 DD step 9995999 load imb.: force 17.7% Step Time Lambda 9996000 199920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93074e+03 1.25389e+04 2.64297e+01 4.62113e+01 -9.09835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51693e+04 -1.52820e+04 -1.25893e+05 3.13548e+04 -9.45379e+04 Temperature Pressure (bar) Constr. rmsd 2.99923e+02 1.78165e+01 2.06010e-04 DD step 9996499 load imb.: force 20.8% Step Time Lambda 9996500 199930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03736e+03 1.23247e+04 4.00970e+01 5.70112e+01 -9.14865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52006e+04 -1.53198e+04 -1.26548e+05 3.15873e+04 -9.49604e+04 Temperature Pressure (bar) Constr. rmsd 3.02148e+02 9.85070e+01 1.94773e-04 DD step 9996999 load imb.: force 21.3% Step Time Lambda 9997000 199940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24731e+03 1.22095e+04 1.53336e+01 6.25554e+01 -9.09264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47712e+04 -1.52453e+04 -1.25408e+05 3.15390e+04 -9.38691e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 -1.06555e+01 2.03788e-04 DD step 9997499 load imb.: force 19.0% Step Time Lambda 9997500 199950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26929e+03 1.22200e+04 3.77976e+01 5.60978e+01 -9.08263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49412e+04 -1.54095e+04 -1.25594e+05 3.17405e+04 -9.38533e+04 Temperature Pressure (bar) Constr. rmsd 3.03613e+02 5.51717e+00 1.99824e-04 DD step 9997999 load imb.: force 19.1% Step Time Lambda 9998000 199960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09218e+03 1.25183e+04 3.66205e+01 5.35602e+01 -9.11310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47877e+04 -1.53990e+04 -1.25617e+05 3.11673e+04 -9.44497e+04 Temperature Pressure (bar) Constr. rmsd 2.98131e+02 1.95639e+00 1.87922e-04 DD step 9998499 load imb.: force 19.7% Step Time Lambda 9998500 199970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99096e+03 1.23152e+04 3.44958e+01 5.91171e+01 -9.10877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48125e+04 -1.53739e+04 -1.25874e+05 3.14508e+04 -9.44236e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 1.25404e+01 1.90615e-04 DD step 9998999 load imb.: force 19.7% Step Time Lambda 9999000 199980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97779e+03 1.22667e+04 1.70208e+01 6.48856e+01 -9.12297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50706e+04 -1.53613e+04 -1.26335e+05 3.16220e+04 -9.47132e+04 Temperature Pressure (bar) Constr. rmsd 3.02480e+02 2.84844e+01 1.91379e-04 DD step 9999499 load imb.: force 17.4% Step Time Lambda 9999500 199990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04844e+03 1.23195e+04 4.61369e+01 5.54453e+01 -9.07195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51386e+04 -1.53074e+04 -1.25696e+05 3.13466e+04 -9.43493e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 -2.50070e+01 1.93316e-04 DD step 9999999 load imb.: force 18.5% Step Time Lambda 10000000 200000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25706e+03 1.19655e+04 2.33974e+01 4.71122e+01 -9.12705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45811e+04 -1.53823e+04 -1.25941e+05 3.11272e+04 -9.48136e+04 Temperature Pressure (bar) Constr. rmsd 2.97747e+02 -2.05249e+01 2.03502e-04 DD step 10000499 load imb.: force 19.1% Step Time Lambda 10000500 200010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12166e+03 1.22000e+04 3.04220e+01 5.65741e+01 -9.09587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44117e+04 -1.52185e+04 -1.25180e+05 3.11202e+04 -9.40602e+04 Temperature Pressure (bar) Constr. rmsd 2.97679e+02 -2.86506e+01 1.99533e-04 DD step 10000999 load imb.: force 19.5% Step Time Lambda 10001000 200020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14605e+03 1.23192e+04 2.10412e+01 6.45209e+01 -9.10120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47143e+04 -1.53678e+04 -1.25543e+05 3.08614e+04 -9.46820e+04 Temperature Pressure (bar) Constr. rmsd 2.95204e+02 -8.86098e+01 1.86261e-04 DD step 10001499 load imb.: force 19.7% Step Time Lambda 10001500 200030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05889e+03 1.20125e+04 3.27548e+01 6.68993e+01 -9.11621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50483e+04 -1.50108e+04 -1.26050e+05 3.11753e+04 -9.48749e+04 Temperature Pressure (bar) Constr. rmsd 2.98207e+02 7.01833e+01 1.95876e-04 DD step 10001999 load imb.: force 19.9% Step Time Lambda 10002000 200040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27896e+03 1.22169e+04 2.55819e+01 4.65810e+01 -9.14428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44528e+04 -1.50901e+04 -1.25418e+05 3.12289e+04 -9.41887e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 -6.81387e+01 2.00077e-04 DD step 10002499 load imb.: force 26.6% Step Time Lambda 10002500 200050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08400e+03 1.19707e+04 5.31305e+01 7.81374e+01 -9.12432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39953e+04 -1.50829e+04 -1.25135e+05 3.12067e+04 -9.39286e+04 Temperature Pressure (bar) Constr. rmsd 2.98507e+02 -7.07134e+01 1.83025e-04 DD step 10002999 load imb.: force 20.9% Step Time Lambda 10003000 200060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90525e+03 1.21247e+04 4.37932e+01 5.49535e+01 -9.10609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46790e+04 -1.51282e+04 -1.25739e+05 3.12330e+04 -9.45065e+04 Temperature Pressure (bar) Constr. rmsd 2.98759e+02 6.56128e+01 1.87587e-04 DD step 10003499 load imb.: force 18.5% Step Time Lambda 10003500 200070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05807e+03 1.22338e+04 3.57021e+01 6.95357e+01 -9.13741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49059e+04 -1.51920e+04 -1.26075e+05 3.13545e+04 -9.47203e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 9.61365e+01 1.86559e-04 DD step 10003999 load imb.: force 20.4% Step Time Lambda 10004000 200080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96408e+03 1.20956e+04 2.74551e+01 3.81625e+01 -9.08048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50376e+04 -1.52912e+04 -1.26008e+05 3.15512e+04 -9.44571e+04 Temperature Pressure (bar) Constr. rmsd 3.01803e+02 -4.03107e+01 2.00669e-04 DD step 10004499 load imb.: force 19.6% Step Time Lambda 10004500 200090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10466e+03 1.21396e+04 3.26804e+01 4.27417e+01 -9.14073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43076e+04 -1.52328e+04 -1.25628e+05 3.10339e+04 -9.45942e+04 Temperature Pressure (bar) Constr. rmsd 2.96854e+02 6.95466e+01 1.89943e-04 DD step 10004999 load imb.: force 17.7% Step Time Lambda 10005000 200100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05754e+03 1.22880e+04 2.84513e+01 5.98733e+01 -9.12334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50101e+04 -1.52957e+04 -1.26105e+05 3.17604e+04 -9.43449e+04 Temperature Pressure (bar) Constr. rmsd 3.03804e+02 1.22217e+02 2.05791e-04 DD step 10005499 load imb.: force 19.5% Step Time Lambda 10005500 200110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00630e+03 1.21819e+04 4.16872e+01 6.11615e+01 -9.13286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42662e+04 -1.52664e+04 -1.25570e+05 3.09678e+04 -9.46023e+04 Temperature Pressure (bar) Constr. rmsd 2.96222e+02 2.34731e+01 1.92392e-04 DD step 10005999 load imb.: force 17.6% Step Time Lambda 10006000 200120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99302e+03 1.23253e+04 5.87807e+01 5.90178e+01 -9.12622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45579e+04 -1.53160e+04 -1.25700e+05 3.16916e+04 -9.40084e+04 Temperature Pressure (bar) Constr. rmsd 3.03146e+02 -5.82598e+01 2.06026e-04 DD step 10006499 load imb.: force 18.3% Step Time Lambda 10006500 200130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01926e+03 1.22398e+04 2.49811e+01 8.10751e+01 -9.07915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46381e+04 -1.52447e+04 -1.25309e+05 3.15740e+04 -9.37353e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 -3.70540e+00 1.89620e-04 DD step 10006999 load imb.: force 17.7% Step Time Lambda 10007000 200140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97382e+03 1.23030e+04 5.67927e+01 5.10677e+01 -9.14528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45304e+04 -1.52819e+04 -1.25880e+05 3.13657e+04 -9.45146e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 -5.62004e+01 1.95814e-04 DD step 10007499 load imb.: force 22.5% Step Time Lambda 10007500 200150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99837e+03 1.21859e+04 6.62642e+01 7.74350e+01 -9.13189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48578e+04 -1.52738e+04 -1.26122e+05 3.13965e+04 -9.47260e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 5.37678e+01 1.90283e-04 DD step 10007999 load imb.: force 22.0% Step Time Lambda 10008000 200160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02640e+03 1.21068e+04 4.03847e+01 5.63128e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45957e+04 -1.52024e+04 -1.25726e+05 3.13390e+04 -9.43866e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 9.89515e+01 1.83829e-04 DD step 10008499 load imb.: force 18.8% Step Time Lambda 10008500 200170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99852e+03 1.20159e+04 2.59406e+01 5.91192e+01 -9.12568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46265e+04 -1.52647e+04 -1.26049e+05 3.16028e+04 -9.44458e+04 Temperature Pressure (bar) Constr. rmsd 3.02296e+02 4.72257e+01 1.95683e-04 DD step 10008999 load imb.: force 19.6% Step Time Lambda 10009000 200180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91212e+03 1.22940e+04 3.89510e+01 5.54084e+01 -9.08289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51649e+04 -1.52909e+04 -1.25984e+05 3.12328e+04 -9.47515e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 2.80825e+00 1.98338e-04 DD step 10009499 load imb.: force 20.3% Step Time Lambda 10009500 200190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90219e+03 1.23491e+04 3.01807e+01 7.13308e+01 -9.08019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49640e+04 -1.53516e+04 -1.25765e+05 3.15959e+04 -9.41687e+04 Temperature Pressure (bar) Constr. rmsd 3.02231e+02 -1.03619e+02 1.91988e-04 DD step 10009999 load imb.: force 22.6% Step Time Lambda 10010000 200200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97763e+03 1.22020e+04 2.34718e+01 5.14202e+01 -9.12047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46741e+04 -1.52332e+04 -1.25858e+05 3.13931e+04 -9.44645e+04 Temperature Pressure (bar) Constr. rmsd 3.00290e+02 3.78193e+01 1.84744e-04 DD step 10010499 load imb.: force 17.6% Step Time Lambda 10010500 200210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12661e+03 1.21058e+04 2.92707e+01 5.23886e+01 -9.15471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46729e+04 -1.52458e+04 -1.26152e+05 3.09691e+04 -9.51826e+04 Temperature Pressure (bar) Constr. rmsd 2.96235e+02 -3.38301e+01 1.95645e-04 DD step 10010999 load imb.: force 23.4% Step Time Lambda 10011000 200220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98946e+03 1.22941e+04 2.38015e+01 7.76300e+01 -9.09951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46940e+04 -1.52410e+04 -1.25545e+05 3.16410e+04 -9.39041e+04 Temperature Pressure (bar) Constr. rmsd 3.02661e+02 -1.50455e+01 1.95175e-04 DD step 10011499 load imb.: force 18.0% Step Time Lambda 10011500 200230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12498e+03 1.20726e+04 2.76629e+01 6.45603e+01 -9.11573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44967e+04 -1.51900e+04 -1.25554e+05 3.16384e+04 -9.39158e+04 Temperature Pressure (bar) Constr. rmsd 3.02636e+02 2.95400e+01 1.98142e-04 DD step 10011999 load imb.: force 19.2% Step Time Lambda 10012000 200240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02979e+03 1.23215e+04 2.23045e+01 7.76919e+01 -9.04963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52433e+04 -1.52559e+04 -1.25544e+05 3.17674e+04 -9.37769e+04 Temperature Pressure (bar) Constr. rmsd 3.03871e+02 1.94936e+01 1.95526e-04 DD step 10012499 load imb.: force 17.4% Step Time Lambda 10012500 200250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01499e+03 1.21185e+04 3.63135e+01 7.08815e+01 -9.08910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47586e+04 -1.52332e+04 -1.25642e+05 3.13363e+04 -9.43058e+04 Temperature Pressure (bar) Constr. rmsd 2.99747e+02 1.27910e+02 1.95656e-04 DD step 10012999 load imb.: force 17.7% Step Time Lambda 10013000 200260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06411e+03 1.21093e+04 3.88643e+01 6.09955e+01 -9.15064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42917e+04 -1.51419e+04 -1.25667e+05 3.13782e+04 -9.42886e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 2.97057e+01 1.86940e-04 DD step 10013499 load imb.: force 21.1% Step Time Lambda 10013500 200270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11224e+03 1.23588e+04 2.16929e+01 3.69076e+01 -9.08628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49774e+04 -1.53020e+04 -1.25613e+05 3.16154e+04 -9.39972e+04 Temperature Pressure (bar) Constr. rmsd 3.02416e+02 4.94297e+01 1.96119e-04 DD step 10013999 load imb.: force 18.3% Step Time Lambda 10014000 200280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02465e+03 1.23553e+04 2.81512e+01 5.18964e+01 -9.08840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47284e+04 -1.53980e+04 -1.25550e+05 3.14239e+04 -9.41265e+04 Temperature Pressure (bar) Constr. rmsd 3.00585e+02 -1.00004e+02 2.06296e-04 DD step 10014499 load imb.: force 18.7% Step Time Lambda 10014500 200290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92998e+03 1.22633e+04 3.49698e+01 5.18638e+01 -9.12138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53923e+04 -1.53134e+04 -1.26639e+05 3.14348e+04 -9.52046e+04 Temperature Pressure (bar) Constr. rmsd 3.00689e+02 6.73633e+01 1.99214e-04 DD step 10014999 load imb.: force 19.2% Step Time Lambda 10015000 200300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21213e+03 1.22119e+04 2.62628e+01 7.02387e+01 -9.09917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45993e+04 -1.52199e+04 -1.25290e+05 3.14143e+04 -9.38761e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 6.61479e+01 1.93080e-04 DD step 10015499 load imb.: force 21.1% Step Time Lambda 10015500 200310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14389e+03 1.22374e+04 2.02769e+01 5.83203e+01 -9.09082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47173e+04 -1.52888e+04 -1.25454e+05 3.06304e+04 -9.48240e+04 Temperature Pressure (bar) Constr. rmsd 2.92995e+02 4.83588e+01 1.90116e-04 DD step 10015999 load imb.: force 19.5% Step Time Lambda 10016000 200320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96993e+03 1.23068e+04 3.17369e+01 4.79367e+01 -9.11647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49156e+04 -1.52505e+04 -1.25974e+05 3.14228e+04 -9.45515e+04 Temperature Pressure (bar) Constr. rmsd 3.00574e+02 -2.54391e+01 1.99174e-04 DD step 10016499 load imb.: force 19.7% Step Time Lambda 10016500 200330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10370e+03 1.22772e+04 2.86977e+01 6.93526e+01 -9.08632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44538e+04 -1.51788e+04 -1.25017e+05 3.06693e+04 -9.43475e+04 Temperature Pressure (bar) Constr. rmsd 2.93367e+02 3.12910e+01 1.89895e-04 DD step 10016999 load imb.: force 22.2% Step Time Lambda 10017000 200340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86736e+03 1.21914e+04 2.26582e+01 5.55177e+01 -9.04204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52376e+04 -1.52755e+04 -1.25797e+05 3.17667e+04 -9.40299e+04 Temperature Pressure (bar) Constr. rmsd 3.03864e+02 -2.49785e+01 1.95706e-04 DD step 10017499 load imb.: force 17.4% Step Time Lambda 10017500 200350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17662e+03 1.22431e+04 2.16248e+01 5.91414e+01 -9.10186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54255e+04 -1.54000e+04 -1.26344e+05 3.17121e+04 -9.46314e+04 Temperature Pressure (bar) Constr. rmsd 3.03342e+02 7.33429e+01 1.95351e-04 DD step 10017999 load imb.: force 19.8% Step Time Lambda 10018000 200360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95486e+03 1.21978e+04 2.65549e+01 6.04745e+01 -9.04727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48738e+04 -1.53265e+04 -1.25433e+05 3.13274e+04 -9.41059e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 3.78427e+01 1.96082e-04 DD step 10018499 load imb.: force 18.7% Step Time Lambda 10018500 200370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16865e+03 1.23504e+04 3.44273e+01 6.19732e+01 -9.11135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46385e+04 -1.52644e+04 -1.25401e+05 3.14341e+04 -9.39669e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 -8.21172e+01 2.12143e-04 DD step 10018999 load imb.: force 18.3% Step Time Lambda 10019000 200380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25349e+03 1.25058e+04 2.17776e+01 6.19936e+01 -9.09087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59440e+04 -1.53756e+04 -1.26385e+05 3.14680e+04 -9.49172e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 6.38779e+01 1.89188e-04 DD step 10019499 load imb.: force 20.5% Step Time Lambda 10019500 200390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01174e+03 1.24138e+04 3.39692e+01 4.73631e+01 -9.07909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52172e+04 -1.52698e+04 -1.25771e+05 3.13167e+04 -9.44544e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 1.50506e+01 2.02525e-04 DD step 10019999 load imb.: force 18.3% Step Time Lambda 10020000 200400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06687e+03 1.21759e+04 2.24432e+01 9.49306e+01 -9.12235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47706e+04 -1.50638e+04 -1.25698e+05 3.14850e+04 -9.42127e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 -1.02475e+02 1.98399e-04 DD step 10020499 load imb.: force 16.8% Step Time Lambda 10020500 200410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25141e+03 1.25983e+04 3.26489e+01 5.69923e+01 -9.11690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53609e+04 -1.54649e+04 -1.26055e+05 3.13616e+04 -9.46938e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 5.84244e+01 1.96512e-04 DD step 10020999 load imb.: force 16.5% Step Time Lambda 10021000 200420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01406e+03 1.22235e+04 3.16364e+01 7.21121e+01 -9.17386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38827e+04 -1.52338e+04 -1.25514e+05 3.13009e+04 -9.42129e+04 Temperature Pressure (bar) Constr. rmsd 2.99408e+02 -1.13578e+02 2.00529e-04 DD step 10021499 load imb.: force 20.5% Step Time Lambda 10021500 200430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28115e+03 1.23264e+04 4.11654e+01 5.83052e+01 -9.13615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.53602e+04 -1.25788e+05 3.14827e+04 -9.43056e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 2.30827e+01 1.96032e-04 DD step 10021999 load imb.: force 20.2% Step Time Lambda 10022000 200440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15954e+03 1.23319e+04 2.51519e+01 4.58149e+01 -9.12138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46052e+04 -1.53119e+04 -1.25569e+05 3.09481e+04 -9.46204e+04 Temperature Pressure (bar) Constr. rmsd 2.96034e+02 2.11346e+00 1.83684e-04 DD step 10022499 load imb.: force 19.2% Step Time Lambda 10022500 200450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88525e+03 1.24163e+04 2.54288e+01 5.97386e+01 -9.08599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50847e+04 -1.53308e+04 -1.25889e+05 3.21108e+04 -9.37780e+04 Temperature Pressure (bar) Constr. rmsd 3.07155e+02 -9.94566e+01 1.93880e-04 DD step 10022999 load imb.: force 19.3% Step Time Lambda 10023000 200460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08526e+03 1.23067e+04 3.36372e+01 5.44436e+01 -9.03836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47277e+04 -1.53368e+04 -1.24968e+05 3.15098e+04 -9.34582e+04 Temperature Pressure (bar) Constr. rmsd 3.01406e+02 -5.74774e+01 1.95321e-04 DD step 10023499 load imb.: force 21.4% Step Time Lambda 10023500 200470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35141e+03 1.22403e+04 3.70030e+01 9.22353e+01 -9.10169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47969e+04 -1.54080e+04 -1.25501e+05 3.11294e+04 -9.43715e+04 Temperature Pressure (bar) Constr. rmsd 2.97768e+02 -2.68512e+01 1.89094e-04 DD step 10023999 load imb.: force 22.1% Step Time Lambda 10024000 200480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09964e+03 1.23670e+04 4.21389e+01 7.81549e+01 -9.10984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49092e+04 -1.52401e+04 -1.25661e+05 3.15469e+04 -9.41139e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 7.14895e+01 1.85536e-04 DD step 10024499 load imb.: force 19.3% Step Time Lambda 10024500 200490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14335e+03 1.22566e+04 2.64667e+01 4.25320e+01 -9.09022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52683e+04 -1.54000e+04 -1.26101e+05 3.12074e+04 -9.48940e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 7.56570e+01 1.84489e-04 DD step 10024999 load imb.: force 21.5% Step Time Lambda 10025000 200500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22345e+03 1.25266e+04 3.88021e+01 7.43077e+01 -9.14377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50981e+04 -1.54313e+04 -1.26104e+05 3.16530e+04 -9.44510e+04 Temperature Pressure (bar) Constr. rmsd 3.02776e+02 -8.46837e+01 1.96395e-04 DD step 10025499 load imb.: force 19.7% Step Time Lambda 10025500 200510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04135e+03 1.23435e+04 3.24947e+01 7.55053e+01 -9.11590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49897e+04 -1.53705e+04 -1.26026e+05 3.17508e+04 -9.42755e+04 Temperature Pressure (bar) Constr. rmsd 3.03712e+02 3.87314e+01 1.90527e-04 DD step 10025999 load imb.: force 20.0% Step Time Lambda 10026000 200520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98988e+03 1.22047e+04 4.08495e+01 5.52981e+01 -9.07694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47100e+04 -1.51890e+04 -1.25378e+05 3.13374e+04 -9.40403e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 1.46919e+01 1.88442e-04 DD step 10026499 load imb.: force 21.1% Step Time Lambda 10026500 200530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14038e+03 1.23151e+04 3.16137e+01 5.89152e+01 -9.07512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41496e+04 -1.52580e+04 -1.24613e+05 3.13539e+04 -9.32589e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 -6.34194e+01 1.97983e-04 DD step 10026999 load imb.: force 23.4% Step Time Lambda 10027000 200540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09303e+03 1.21749e+04 2.66550e+01 4.82863e+01 -9.11123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46788e+04 -1.51516e+04 -1.25600e+05 3.11473e+04 -9.44525e+04 Temperature Pressure (bar) Constr. rmsd 2.97939e+02 -3.73187e+01 1.80847e-04 DD step 10027499 load imb.: force 19.4% Step Time Lambda 10027500 200550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89436e+03 1.22831e+04 2.78918e+01 6.68386e+01 -9.03894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53044e+04 -1.52818e+04 -1.25704e+05 3.13974e+04 -9.43061e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 6.22941e+01 1.95505e-04 DD step 10027999 load imb.: force 19.4% Step Time Lambda 10028000 200560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03592e+03 1.22914e+04 2.55475e+01 5.85784e+01 -9.13068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46504e+04 -1.52295e+04 -1.25775e+05 3.15341e+04 -9.42410e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 -4.75083e+01 1.97645e-04 DD step 10028499 load imb.: force 17.0% Step Time Lambda 10028500 200570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06488e+03 1.22028e+04 3.05120e+01 8.00274e+01 -9.08024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47503e+04 -1.52270e+04 -1.25401e+05 3.14588e+04 -9.39427e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 3.92888e+01 2.01569e-04 DD step 10028999 load imb.: force 19.0% Step Time Lambda 10029000 200580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22907e+03 1.23120e+04 2.74996e+01 7.00360e+01 -9.13593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47602e+04 -1.53360e+04 -1.25817e+05 3.13565e+04 -9.44604e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 -4.90267e+01 1.93027e-04 DD step 10029499 load imb.: force 19.5% Step Time Lambda 10029500 200590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06203e+03 1.21067e+04 5.07022e+01 5.39491e+01 -9.15117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52566e+04 -1.51515e+04 -1.26646e+05 3.14812e+04 -9.51652e+04 Temperature Pressure (bar) Constr. rmsd 3.01133e+02 2.74247e+00 2.06816e-04 DD step 10029999 load imb.: force 20.5% Step Time Lambda 10030000 200600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98996e+03 1.24268e+04 3.35428e+01 7.67877e+01 -9.10741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54028e+04 -1.52802e+04 -1.26230e+05 3.12436e+04 -9.49865e+04 Temperature Pressure (bar) Constr. rmsd 2.98860e+02 -1.60703e+01 1.99078e-04 DD step 10030499 load imb.: force 21.0% Step Time Lambda 10030500 200610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12810e+03 1.23896e+04 2.63461e+01 8.14792e+01 -9.06869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45606e+04 -1.53016e+04 -1.24924e+05 3.14837e+04 -9.34399e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 -1.88889e+01 1.86433e-04 DD step 10030999 load imb.: force 18.3% Step Time Lambda 10031000 200620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.67387e+03 1.23259e+04 2.82209e+01 7.88002e+01 -9.04954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49587e+04 -1.51328e+04 -1.25480e+05 3.13645e+04 -9.41157e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 2.40928e+01 1.91723e-04 DD step 10031499 load imb.: force 21.4% Step Time Lambda 10031500 200630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10737e+03 1.23701e+04 3.09930e+01 6.98102e+01 -9.15133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48463e+04 -1.52558e+04 -1.26037e+05 3.12140e+04 -9.48231e+04 Temperature Pressure (bar) Constr. rmsd 2.98577e+02 -4.75017e+01 1.97428e-04 DD step 10031999 load imb.: force 19.8% Step Time Lambda 10032000 200640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04468e+03 1.22247e+04 4.38927e+01 6.73099e+01 -9.18395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45381e+04 -1.53324e+04 -1.26329e+05 3.12551e+04 -9.50743e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 2.87659e+01 1.92810e-04 DD step 10032499 load imb.: force 20.0% Step Time Lambda 10032500 200650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95338e+03 1.23606e+04 2.22268e+01 6.77506e+01 -9.03291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53316e+04 -1.52971e+04 -1.25554e+05 3.13726e+04 -9.41813e+04 Temperature Pressure (bar) Constr. rmsd 3.00094e+02 6.69763e+01 1.96724e-04 DD step 10032999 load imb.: force 18.9% Step Time Lambda 10033000 200660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95533e+03 1.23058e+04 2.53220e+01 4.75273e+01 -9.07650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46105e+04 -1.51740e+04 -1.25216e+05 3.13444e+04 -9.38712e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 -1.30294e+02 1.89798e-04 DD step 10033499 load imb.: force 19.4% Step Time Lambda 10033500 200670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20087e+03 1.23688e+04 4.35221e+01 7.10516e+01 -9.14223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51331e+04 -1.54015e+04 -1.26273e+05 3.12655e+04 -9.50071e+04 Temperature Pressure (bar) Constr. rmsd 2.99069e+02 1.86207e+00 1.98624e-04 DD step 10033999 load imb.: force 20.5% Step Time Lambda 10034000 200680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84698e+03 1.23573e+04 5.00283e+01 7.60144e+01 -9.10915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46376e+04 -1.52579e+04 -1.25657e+05 3.09981e+04 -9.46585e+04 Temperature Pressure (bar) Constr. rmsd 2.96512e+02 -6.38529e+01 2.02599e-04 DD step 10034499 load imb.: force 19.2% Step Time Lambda 10034500 200690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04757e+03 1.23040e+04 2.57793e+01 7.41792e+01 -9.09349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42679e+04 -1.53295e+04 -1.25081e+05 3.10335e+04 -9.40473e+04 Temperature Pressure (bar) Constr. rmsd 2.96851e+02 5.69691e+01 1.96900e-04 DD step 10034999 load imb.: force 19.4% Step Time Lambda 10035000 200700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04674e+03 1.22526e+04 3.19072e+01 4.22817e+01 -9.10570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47829e+04 -1.52616e+04 -1.25728e+05 3.13593e+04 -9.43687e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 5.66841e+01 1.96500e-04 DD step 10035499 load imb.: force 17.5% Step Time Lambda 10035500 200710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12055e+03 1.21647e+04 2.82527e+01 4.91816e+01 -9.05219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45324e+04 -1.51845e+04 -1.24876e+05 3.10489e+04 -9.38272e+04 Temperature Pressure (bar) Constr. rmsd 2.96998e+02 1.64588e+01 1.83470e-04 DD step 10035999 load imb.: force 19.1% Step Time Lambda 10036000 200720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98248e+03 1.25366e+04 2.77990e+01 5.23984e+01 -9.08830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51288e+04 -1.53470e+04 -1.25759e+05 3.16850e+04 -9.40745e+04 Temperature Pressure (bar) Constr. rmsd 3.03083e+02 1.58638e+01 2.01847e-04 DD step 10036499 load imb.: force 19.7% Step Time Lambda 10036500 200730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16821e+03 1.19648e+04 4.08578e+01 6.61441e+01 -9.13528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40637e+04 -1.51236e+04 -1.25300e+05 3.10695e+04 -9.42306e+04 Temperature Pressure (bar) Constr. rmsd 2.97194e+02 6.43556e+01 1.88746e-04 DD step 10036999 load imb.: force 18.6% Step Time Lambda 10037000 200740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20285e+03 1.21155e+04 2.94953e+01 7.71093e+01 -9.11784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46974e+04 -1.52851e+04 -1.25736e+05 3.13883e+04 -9.43477e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 -2.58738e+00 1.94472e-04 DD step 10037499 load imb.: force 23.9% Step Time Lambda 10037500 200750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29722e+03 1.22428e+04 3.72097e+01 5.38774e+01 -9.15999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43287e+04 -1.53803e+04 -1.25678e+05 3.13929e+04 -9.42849e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -8.36762e+01 1.92876e-04 DD step 10037999 load imb.: force 18.9% Step Time Lambda 10038000 200760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16560e+03 1.22068e+04 3.37883e+01 5.19552e+01 -9.14691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42868e+04 -1.53016e+04 -1.25599e+05 3.11284e+04 -9.44711e+04 Temperature Pressure (bar) Constr. rmsd 2.97758e+02 2.96960e+01 1.88338e-04 DD step 10038499 load imb.: force 21.3% Step Time Lambda 10038500 200770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11111e+03 1.23925e+04 2.53713e+01 5.28483e+01 -9.12837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44654e+04 -1.53599e+04 -1.25527e+05 3.13620e+04 -9.41652e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 -2.37281e+01 1.92583e-04 DD step 10038999 load imb.: force 22.9% Step Time Lambda 10039000 200780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01877e+03 1.23165e+04 2.34484e+01 5.05345e+01 -9.08692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52697e+04 -1.52363e+04 -1.25966e+05 3.13780e+04 -9.45878e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 -9.40293e+00 2.04809e-04 DD step 10039499 load imb.: force 21.5% Step Time Lambda 10039500 200790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93643e+03 1.20247e+04 2.09135e+01 6.57592e+01 -9.16458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42591e+04 -1.50174e+04 -1.25874e+05 3.06635e+04 -9.52110e+04 Temperature Pressure (bar) Constr. rmsd 2.93311e+02 -4.59310e+01 1.90721e-04 DD step 10039999 load imb.: force 19.1% Step Time Lambda 10040000 200800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97743e+03 1.20988e+04 2.60920e+01 5.83056e+01 -9.13299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44807e+04 -1.51882e+04 -1.25838e+05 3.10165e+04 -9.48218e+04 Temperature Pressure (bar) Constr. rmsd 2.96687e+02 2.49280e+01 1.95911e-04 DD step 10040499 load imb.: force 20.5% Step Time Lambda 10040500 200810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94372e+03 1.22276e+04 1.74701e+01 4.72311e+01 -9.09528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42260e+04 -1.51837e+04 -1.25126e+05 3.12277e+04 -9.38987e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 -6.34760e+01 1.85358e-04 DD step 10040999 load imb.: force 21.5% Step Time Lambda 10041000 200820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82455e+03 1.19960e+04 2.28807e+01 6.45646e+01 -9.12988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52421e+04 -1.52826e+04 -1.26916e+05 3.13015e+04 -9.56140e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 -1.59807e+02 1.97146e-04 DD step 10041499 load imb.: force 19.7% Step Time Lambda 10041500 200830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11122e+03 1.23093e+04 3.46685e+01 8.06140e+01 -9.09825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49195e+04 -1.52085e+04 -1.25575e+05 3.11012e+04 -9.44736e+04 Temperature Pressure (bar) Constr. rmsd 2.97498e+02 7.76685e+01 1.79586e-04 DD step 10041999 load imb.: force 19.0% Step Time Lambda 10042000 200840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04310e+03 1.21517e+04 2.81976e+01 4.55188e+01 -9.05351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41754e+04 -1.51586e+04 -1.24601e+05 3.17363e+04 -9.28643e+04 Temperature Pressure (bar) Constr. rmsd 3.03574e+02 -5.68421e+00 1.98438e-04 DD step 10042499 load imb.: force 22.6% Step Time Lambda 10042500 200850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00507e+03 1.22930e+04 2.37317e+01 7.27667e+01 -9.08951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42974e+04 -1.52360e+04 -1.25034e+05 3.15958e+04 -9.34380e+04 Temperature Pressure (bar) Constr. rmsd 3.02229e+02 -5.56972e+01 1.97660e-04 DD step 10042999 load imb.: force 21.0% Step Time Lambda 10043000 200860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22308e+03 1.22813e+04 4.00909e+01 4.33653e+01 -9.06038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53501e+04 -1.52343e+04 -1.25600e+05 3.10643e+04 -9.45362e+04 Temperature Pressure (bar) Constr. rmsd 2.97145e+02 -3.32244e+01 1.93191e-04 DD step 10043499 load imb.: force 19.1% Step Time Lambda 10043500 200870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02872e+03 1.22385e+04 2.39329e+01 5.95062e+01 -9.07616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49267e+04 -1.53265e+04 -1.25664e+05 3.11324e+04 -9.45318e+04 Temperature Pressure (bar) Constr. rmsd 2.97796e+02 -1.04543e+02 2.00462e-04 DD step 10043999 load imb.: force 18.7% Step Time Lambda 10044000 200880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38257e+03 1.22680e+04 2.96502e+01 7.30760e+01 -9.08123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41731e+04 -1.52886e+04 -1.24521e+05 3.13436e+04 -9.31770e+04 Temperature Pressure (bar) Constr. rmsd 2.99817e+02 -2.76258e+01 1.95370e-04 DD step 10044499 load imb.: force 22.6% Step Time Lambda 10044500 200890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86062e+03 1.21066e+04 3.57390e+01 7.43464e+01 -9.05819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42728e+04 -1.51869e+04 -1.24964e+05 3.15051e+04 -9.34591e+04 Temperature Pressure (bar) Constr. rmsd 3.01361e+02 -5.67672e+01 1.91178e-04 DD step 10044999 load imb.: force 20.4% Step Time Lambda 10045000 200900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94947e+03 1.19589e+04 1.73069e+01 4.91962e+01 -9.07796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44001e+04 -1.52170e+04 -1.25422e+05 3.12906e+04 -9.41313e+04 Temperature Pressure (bar) Constr. rmsd 2.99310e+02 -5.77029e+01 1.91871e-04 DD step 10045499 load imb.: force 17.5% Step Time Lambda 10045500 200910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08406e+03 1.23390e+04 3.44161e+01 6.61455e+01 -9.10094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50494e+04 -1.53262e+04 -1.25861e+05 3.15852e+04 -9.42762e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 -8.56998e-01 1.91892e-04 DD step 10045999 load imb.: force 18.7% Step Time Lambda 10046000 200920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05151e+03 1.19904e+04 4.16076e+01 7.13206e+01 -9.06208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47915e+04 -1.51912e+04 -1.25449e+05 3.15174e+04 -9.39314e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 2.09502e+01 1.96616e-04 DD step 10046499 load imb.: force 21.1% Step Time Lambda 10046500 200930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84443e+03 1.21515e+04 2.14636e+01 5.04176e+01 -9.07611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46061e+04 -1.51656e+04 -1.25465e+05 3.11769e+04 -9.42881e+04 Temperature Pressure (bar) Constr. rmsd 2.98222e+02 7.97808e+01 1.91559e-04 DD step 10046999 load imb.: force 25.5% Step Time Lambda 10047000 200940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07133e+03 1.22388e+04 3.43782e+01 6.33179e+01 -9.12803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41160e+04 -1.53225e+04 -1.25311e+05 3.10208e+04 -9.42901e+04 Temperature Pressure (bar) Constr. rmsd 2.96729e+02 -4.61586e+01 1.80496e-04 DD step 10047499 load imb.: force 17.4% Step Time Lambda 10047500 200950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87132e+03 1.21763e+04 3.82947e+01 4.94447e+01 -9.06511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39846e+04 -1.51407e+04 -1.24641e+05 3.14206e+04 -9.32205e+04 Temperature Pressure (bar) Constr. rmsd 3.00554e+02 -3.83996e+01 2.00864e-04 DD step 10047999 load imb.: force 21.6% Step Time Lambda 10048000 200960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19868e+03 1.23209e+04 2.33831e+01 6.96774e+01 -9.14144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50758e+04 -1.54336e+04 -1.26311e+05 3.15716e+04 -9.47397e+04 Temperature Pressure (bar) Constr. rmsd 3.01997e+02 8.40871e+01 1.90636e-04 DD step 10048499 load imb.: force 16.6% Step Time Lambda 10048500 200970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95080e+03 1.20923e+04 3.77056e+01 5.05708e+01 -9.09388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49260e+04 -1.52955e+04 -1.26029e+05 3.13676e+04 -9.46613e+04 Temperature Pressure (bar) Constr. rmsd 3.00047e+02 -1.42462e+01 1.91750e-04 DD step 10048999 load imb.: force 20.6% Step Time Lambda 10049000 200980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95593e+03 1.22959e+04 3.35492e+01 5.68530e+01 -9.08899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45975e+04 -1.51379e+04 -1.25283e+05 3.14864e+04 -9.37967e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 -8.91738e+01 2.03037e-04 DD step 10049499 load imb.: force 19.2% Step Time Lambda 10049500 200990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10507e+03 1.22496e+04 3.41981e+01 6.86270e+01 -9.10816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46548e+04 -1.52453e+04 -1.25524e+05 3.09284e+04 -9.45959e+04 Temperature Pressure (bar) Constr. rmsd 2.95845e+02 -6.11815e+00 1.87109e-04 DD step 10049999 load imb.: force 18.0% Step Time Lambda 10050000 201000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97901e+03 1.20627e+04 4.12910e+01 6.90740e+01 -9.09861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44422e+04 -1.51383e+04 -1.25415e+05 3.15036e+04 -9.39110e+04 Temperature Pressure (bar) Constr. rmsd 3.01348e+02 2.52334e+01 2.01915e-04 DD step 10050499 load imb.: force 20.3% Step Time Lambda 10050500 201010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95930e+03 1.22087e+04 3.71654e+01 7.48902e+01 -9.13165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47263e+04 -1.52888e+04 -1.26052e+05 3.07842e+04 -9.52674e+04 Temperature Pressure (bar) Constr. rmsd 2.94466e+02 -2.21344e+00 2.02563e-04 DD step 10050999 load imb.: force 20.8% Step Time Lambda 10051000 201020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15341e+03 1.23756e+04 2.37245e+01 8.34686e+01 -9.11719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52050e+04 -1.54689e+04 -1.26210e+05 3.19034e+04 -9.43063e+04 Temperature Pressure (bar) Constr. rmsd 3.05172e+02 4.70636e+01 1.89985e-04 DD step 10051499 load imb.: force 24.3% Step Time Lambda 10051500 201030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10169e+03 1.22961e+04 2.92841e+01 6.38195e+01 -9.06545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46574e+04 -1.52668e+04 -1.25088e+05 3.10470e+04 -9.40409e+04 Temperature Pressure (bar) Constr. rmsd 2.96979e+02 -1.72667e+02 1.92058e-04 DD step 10051999 load imb.: force 18.5% Step Time Lambda 10052000 201040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10138e+03 1.20727e+04 3.51936e+01 6.85665e+01 -9.09513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46164e+04 -1.52065e+04 -1.25496e+05 3.10401e+04 -9.44563e+04 Temperature Pressure (bar) Constr. rmsd 2.96914e+02 2.08678e+01 1.87602e-04 DD step 10052499 load imb.: force 18.3% Step Time Lambda 10052500 201050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07114e+03 1.23313e+04 3.27693e+01 6.12173e+01 -9.15155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48219e+04 -1.53114e+04 -1.26152e+05 3.13108e+04 -9.48416e+04 Temperature Pressure (bar) Constr. rmsd 2.99503e+02 6.68993e+01 1.97302e-04 DD step 10052999 load imb.: force 19.3% Step Time Lambda 10053000 201060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97541e+03 1.21732e+04 2.04377e+01 6.99953e+01 -9.12543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47885e+04 -1.52245e+04 -1.26028e+05 3.13097e+04 -9.47186e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 -1.67595e+01 1.98109e-04 DD step 10053499 load imb.: force 19.1% Step Time Lambda 10053500 201070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93633e+03 1.22802e+04 2.53581e+01 5.72051e+01 -9.07192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45383e+04 -1.52451e+04 -1.25204e+05 3.16979e+04 -9.35056e+04 Temperature Pressure (bar) Constr. rmsd 3.03206e+02 1.09866e+01 1.88254e-04 DD step 10053999 load imb.: force 21.9% Step Time Lambda 10054000 201080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09368e+03 1.25006e+04 2.46208e+01 5.09309e+01 -9.04982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51687e+04 -1.54056e+04 -1.25403e+05 3.14056e+04 -9.39971e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 -4.30822e+01 2.01054e-04 DD step 10054499 load imb.: force 18.2% Step Time Lambda 10054500 201090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18721e+03 1.23419e+04 2.78243e+01 7.52021e+01 -9.09953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46865e+04 -1.54854e+04 -1.25535e+05 3.15137e+04 -9.40214e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 -3.92813e+01 1.99409e-04 DD step 10054999 load imb.: force 19.6% Step Time Lambda 10055000 201100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90050e+03 1.20524e+04 5.36049e+01 7.98252e+01 -9.15374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43297e+04 -1.51690e+04 -1.25950e+05 3.09223e+04 -9.50275e+04 Temperature Pressure (bar) Constr. rmsd 2.95786e+02 1.92188e+01 1.91754e-04 DD step 10055499 load imb.: force 17.5% Step Time Lambda 10055500 201110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00101e+03 1.22396e+04 1.96615e+01 6.86432e+01 -9.09067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52811e+04 -1.53458e+04 -1.26205e+05 3.14032e+04 -9.48015e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 -9.49602e-01 1.99129e-04 DD step 10055999 load imb.: force 20.9% Step Time Lambda 10056000 201120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03431e+03 1.21285e+04 2.64373e+01 6.54588e+01 -9.12684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45094e+04 -1.52530e+04 -1.25776e+05 3.13770e+04 -9.43992e+04 Temperature Pressure (bar) Constr. rmsd 3.00136e+02 2.78469e+01 1.95434e-04 DD step 10056499 load imb.: force 17.4% Step Time Lambda 10056500 201130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25800e+03 1.25447e+04 2.87330e+01 6.40553e+01 -9.10073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55628e+04 -1.54641e+04 -1.26139e+05 3.13261e+04 -9.48126e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 -5.36826e+01 1.95530e-04 DD step 10056999 load imb.: force 20.5% Step Time Lambda 10057000 201140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91554e+03 1.22099e+04 2.77099e+01 5.08312e+01 -9.10361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45803e+04 -1.52306e+04 -1.25643e+05 3.19258e+04 -9.37172e+04 Temperature Pressure (bar) Constr. rmsd 3.05385e+02 2.25702e+01 2.06752e-04 DD step 10057499 load imb.: force 19.5% Step Time Lambda 10057500 201150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12249e+03 1.24146e+04 2.57813e+01 7.67145e+01 -9.11927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51212e+04 -1.54205e+04 -1.26095e+05 3.12133e+04 -9.48816e+04 Temperature Pressure (bar) Constr. rmsd 2.98570e+02 5.78871e+01 1.90642e-04 DD step 10057999 load imb.: force 21.1% Step Time Lambda 10058000 201160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99377e+03 1.21418e+04 2.03632e+01 9.04761e+01 -9.08106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48576e+04 -1.52120e+04 -1.25634e+05 3.15069e+04 -9.41268e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 4.14721e+01 1.95079e-04 DD step 10058499 load imb.: force 21.0% Step Time Lambda 10058500 201170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28574e+03 1.22248e+04 2.64404e+01 5.69464e+01 -9.07068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50483e+04 -1.53351e+04 -1.25496e+05 3.11393e+04 -9.43570e+04 Temperature Pressure (bar) Constr. rmsd 2.97863e+02 -3.17609e+01 2.06111e-04 DD step 10058999 load imb.: force 16.9% Step Time Lambda 10059000 201180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06860e+03 1.23001e+04 2.75442e+01 7.10924e+01 -9.13874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47255e+04 -1.52857e+04 -1.25931e+05 3.14359e+04 -9.44953e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 -4.85748e+01 1.96190e-04 DD step 10059499 load imb.: force 23.9% Step Time Lambda 10059500 201190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01825e+03 1.22477e+04 2.72806e+01 6.06286e+01 -9.13530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49991e+04 -1.52759e+04 -1.26274e+05 3.12867e+04 -9.49875e+04 Temperature Pressure (bar) Constr. rmsd 2.99273e+02 -4.15869e+01 1.94591e-04 DD step 10059999 load imb.: force 20.5% Step Time Lambda 10060000 201200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13669e+03 1.20903e+04 3.19583e+01 6.07514e+01 -9.11893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50611e+04 -1.53096e+04 -1.26240e+05 3.14692e+04 -9.47712e+04 Temperature Pressure (bar) Constr. rmsd 3.01018e+02 1.00739e+02 2.01161e-04 DD step 10060499 load imb.: force 20.7% Step Time Lambda 10060500 201210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95225e+03 1.18888e+04 3.01928e+01 5.27676e+01 -9.08307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45272e+04 -1.51445e+04 -1.25578e+05 3.14625e+04 -9.41159e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 1.55007e+01 2.00180e-04 DD step 10060999 load imb.: force 16.1% Step Time Lambda 10061000 201220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09276e+03 1.22906e+04 1.82491e+01 5.67996e+01 -9.15251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49839e+04 -1.53803e+04 -1.26431e+05 3.18226e+04 -9.46082e+04 Temperature Pressure (bar) Constr. rmsd 3.04399e+02 -1.10038e+01 2.03528e-04 DD step 10061499 load imb.: force 18.8% Step Time Lambda 10061500 201230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04220e+03 1.20771e+04 3.01657e+01 7.11726e+01 -9.09514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48281e+04 -1.53333e+04 -1.25892e+05 3.13205e+04 -9.45716e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 1.18264e+00 1.88409e-04 DD step 10061999 load imb.: force 21.5% Step Time Lambda 10062000 201240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23055e+03 1.23478e+04 2.67908e+01 4.98436e+01 -9.15723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47630e+04 -1.54020e+04 -1.26082e+05 3.17554e+04 -9.43269e+04 Temperature Pressure (bar) Constr. rmsd 3.03756e+02 -9.69979e+01 1.92323e-04 DD step 10062499 load imb.: force 18.0% Step Time Lambda 10062500 201250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92565e+03 1.21599e+04 4.00456e+01 6.51798e+01 -9.11216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45398e+04 -1.52046e+04 -1.25675e+05 3.17129e+04 -9.39623e+04 Temperature Pressure (bar) Constr. rmsd 3.03350e+02 -2.02071e+01 1.85952e-04 DD step 10062999 load imb.: force 21.5% Step Time Lambda 10063000 201260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15487e+03 1.24051e+04 4.20308e+01 5.89104e+01 -9.16463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50755e+04 -1.53495e+04 -1.26410e+05 3.13544e+04 -9.50560e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 1.76488e+01 1.96575e-04 DD step 10063499 load imb.: force 19.0% Step Time Lambda 10063500 201270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00586e+03 1.21034e+04 3.02910e+01 6.19991e+01 -9.03271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46459e+04 -1.52680e+04 -1.25039e+05 3.14596e+04 -9.35799e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 -1.93794e+01 1.90796e-04 DD step 10063999 load imb.: force 24.1% Step Time Lambda 10064000 201280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96656e+03 1.22526e+04 1.91143e+01 8.37263e+01 -9.08678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50241e+04 -1.52677e+04 -1.25838e+05 3.14453e+04 -9.43923e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 -6.30985e+00 1.98833e-04 DD step 10064499 load imb.: force 18.7% Step Time Lambda 10064500 201290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87311e+03 1.21212e+04 3.15988e+01 7.04356e+01 -9.10859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46897e+04 -1.52089e+04 -1.25888e+05 3.11392e+04 -9.47489e+04 Temperature Pressure (bar) Constr. rmsd 2.97862e+02 5.96587e+00 1.90793e-04 DD step 10064999 load imb.: force 20.0% Step Time Lambda 10065000 201300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08689e+03 1.22716e+04 3.75836e+01 5.83377e+01 -9.12479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55494e+04 -1.53917e+04 -1.26735e+05 3.10629e+04 -9.56717e+04 Temperature Pressure (bar) Constr. rmsd 2.97132e+02 6.08386e+01 1.91506e-04 DD step 10065499 load imb.: force 18.6% Step Time Lambda 10065500 201310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16848e+03 1.22103e+04 1.87118e+01 7.76481e+01 -9.11190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48112e+04 -1.53775e+04 -1.25833e+05 3.10240e+04 -9.48086e+04 Temperature Pressure (bar) Constr. rmsd 2.96759e+02 -6.15959e+01 1.86349e-04 DD step 10065999 load imb.: force 21.4% Step Time Lambda 10066000 201320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05566e+03 1.22209e+04 3.28752e+01 5.36539e+01 -9.04344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50911e+04 -1.53116e+04 -1.25474e+05 3.13615e+04 -9.41125e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 1.61606e+01 1.97692e-04 DD step 10066499 load imb.: force 19.4% Step Time Lambda 10066500 201330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02306e+03 1.23861e+04 3.08562e+01 6.45310e+01 -9.07922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48665e+04 -1.53452e+04 -1.25499e+05 3.14441e+04 -9.40553e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 -3.09236e+01 2.06477e-04 DD step 10066999 load imb.: force 23.8% Step Time Lambda 10067000 201340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94967e+03 1.21334e+04 2.32491e+01 6.50208e+01 -9.02514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51135e+04 -1.53149e+04 -1.25509e+05 3.15220e+04 -9.39866e+04 Temperature Pressure (bar) Constr. rmsd 3.01523e+02 1.53620e+02 1.99882e-04 DD step 10067499 load imb.: force 19.8% Step Time Lambda 10067500 201350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16035e+03 1.21433e+04 2.73055e+01 7.03363e+01 -9.09468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43912e+04 -1.52535e+04 -1.25190e+05 3.12322e+04 -9.39580e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 5.25345e+01 1.99875e-04 DD step 10067999 load imb.: force 19.3% Step Time Lambda 10068000 201360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95052e+03 1.18174e+04 3.81621e+01 5.40531e+01 -9.07530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44841e+04 -1.51055e+04 -1.25482e+05 3.16529e+04 -9.38295e+04 Temperature Pressure (bar) Constr. rmsd 3.02776e+02 -3.91065e+01 2.03913e-04 DD step 10068499 load imb.: force 17.5% Step Time Lambda 10068500 201370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90374e+03 1.22112e+04 1.97438e+01 4.86133e+01 -9.14893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44134e+04 -1.50744e+04 -1.25794e+05 3.10014e+04 -9.47925e+04 Temperature Pressure (bar) Constr. rmsd 2.96543e+02 -8.61200e+01 1.93665e-04 DD step 10068999 load imb.: force 20.4% Step Time Lambda 10069000 201380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01440e+03 1.20218e+04 2.86515e+01 7.12342e+01 -9.08172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49377e+04 -1.52222e+04 -1.25841e+05 3.19362e+04 -9.39048e+04 Temperature Pressure (bar) Constr. rmsd 3.05486e+02 -1.66380e+01 2.10427e-04 DD step 10069499 load imb.: force 23.1% Step Time Lambda 10069500 201390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26111e+03 1.20969e+04 3.79426e+01 6.07593e+01 -9.03442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46713e+04 -1.53482e+04 -1.24907e+05 3.14689e+04 -9.34380e+04 Temperature Pressure (bar) Constr. rmsd 3.01016e+02 -3.74051e+00 1.94191e-04 DD step 10069999 load imb.: force 23.5% Step Time Lambda 10070000 201400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99501e+03 1.22018e+04 3.56216e+01 7.93679e+01 -9.08068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44474e+04 -1.51693e+04 -1.25112e+05 3.10034e+04 -9.41083e+04 Temperature Pressure (bar) Constr. rmsd 2.96562e+02 -9.94480e+01 1.94462e-04 DD step 10070499 load imb.: force 19.8% Step Time Lambda 10070500 201410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08863e+03 1.21804e+04 2.37445e+01 6.54632e+01 -9.13188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49171e+04 -1.53695e+04 -1.26247e+05 3.09966e+04 -9.52505e+04 Temperature Pressure (bar) Constr. rmsd 2.96498e+02 -2.79939e+01 1.90070e-04 DD step 10070999 load imb.: force 18.7% Step Time Lambda 10071000 201420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25084e+03 1.21476e+04 4.54732e+01 4.49195e+01 -9.07510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48088e+04 -1.53329e+04 -1.25404e+05 3.12962e+04 -9.41076e+04 Temperature Pressure (bar) Constr. rmsd 2.99364e+02 -7.23740e+01 2.06008e-04 DD step 10071499 load imb.: force 18.2% Step Time Lambda 10071500 201430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01917e+03 1.23831e+04 4.13701e+01 4.64839e+01 -9.11250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42887e+04 -1.52653e+04 -1.25189e+05 3.15748e+04 -9.36140e+04 Temperature Pressure (bar) Constr. rmsd 3.02029e+02 -1.96852e+02 1.93722e-04 DD step 10071999 load imb.: force 20.3% Step Time Lambda 10072000 201440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01362e+03 1.22470e+04 2.94953e+01 5.51361e+01 -9.11701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46059e+04 -1.52298e+04 -1.25661e+05 3.19399e+04 -9.37207e+04 Temperature Pressure (bar) Constr. rmsd 3.05521e+02 -1.08941e+02 1.98365e-04 DD step 10072499 load imb.: force 19.1% Step Time Lambda 10072500 201450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94680e+03 1.23019e+04 2.42229e+01 5.29989e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48964e+04 -1.53197e+04 -1.25948e+05 3.13400e+04 -9.46075e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 -1.93904e+01 2.02782e-04 DD step 10072999 load imb.: force 17.5% Step Time Lambda 10073000 201460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22288e+03 1.23040e+04 2.10901e+01 6.36058e+01 -9.14510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44849e+04 -1.53615e+04 -1.25686e+05 3.10160e+04 -9.46699e+04 Temperature Pressure (bar) Constr. rmsd 2.96683e+02 7.08779e+00 2.16609e-04 DD step 10073499 load imb.: force 19.3% Step Time Lambda 10073500 201470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92854e+03 1.24158e+04 2.13223e+01 6.79456e+01 -9.14859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51104e+04 -1.52015e+04 -1.26364e+05 3.07091e+04 -9.56551e+04 Temperature Pressure (bar) Constr. rmsd 2.93747e+02 -6.13417e+01 1.84524e-04 DD step 10073999 load imb.: force 22.6% Step Time Lambda 10074000 201480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95793e+03 1.22201e+04 2.89197e+01 7.32954e+01 -9.04942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48726e+04 -1.52864e+04 -1.25373e+05 3.16787e+04 -9.36943e+04 Temperature Pressure (bar) Constr. rmsd 3.03022e+02 -1.17181e+01 1.99050e-04 DD step 10074499 load imb.: force 18.7% Step Time Lambda 10074500 201490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93547e+03 1.22224e+04 2.74841e+01 8.27805e+01 -9.08051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56173e+04 -1.53089e+04 -1.26463e+05 3.14352e+04 -9.50280e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 2.08324e+01 1.91602e-04 DD step 10074999 load imb.: force 16.9% Step Time Lambda 10075000 201500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09092e+03 1.23412e+04 5.57622e+01 6.81300e+01 -9.15892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49444e+04 -1.53600e+04 -1.26338e+05 3.09891e+04 -9.53485e+04 Temperature Pressure (bar) Constr. rmsd 2.96426e+02 -2.09451e+01 2.07824e-04 DD step 10075499 load imb.: force 19.9% Step Time Lambda 10075500 201510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02808e+03 1.20802e+04 2.50156e+01 5.14713e+01 -9.14027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47474e+04 -1.52306e+04 -1.26196e+05 3.08445e+04 -9.53514e+04 Temperature Pressure (bar) Constr. rmsd 2.95043e+02 7.40573e+01 1.95904e-04 DD step 10075999 load imb.: force 22.2% Step Time Lambda 10076000 201520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99634e+03 1.24149e+04 4.63020e+01 6.14620e+01 -9.08476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54230e+04 -1.52749e+04 -1.26027e+05 3.14201e+04 -9.46065e+04 Temperature Pressure (bar) Constr. rmsd 3.00548e+02 9.72014e+00 1.98428e-04 DD step 10076499 load imb.: force 19.1% Step Time Lambda 10076500 201530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23749e+03 1.21543e+04 1.73859e+01 7.99449e+01 -9.10773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46928e+04 -1.52292e+04 -1.25510e+05 3.09936e+04 -9.45164e+04 Temperature Pressure (bar) Constr. rmsd 2.96469e+02 -5.93002e+00 1.89197e-04 DD step 10076999 load imb.: force 17.7% Step Time Lambda 10077000 201540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12976e+03 1.24548e+04 2.45357e+01 3.29136e+01 -9.10542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47907e+04 -1.52333e+04 -1.25436e+05 3.12638e+04 -9.41722e+04 Temperature Pressure (bar) Constr. rmsd 2.99054e+02 -2.13823e+01 1.98189e-04 DD step 10077499 load imb.: force 19.4% Step Time Lambda 10077500 201550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19976e+03 1.20785e+04 1.63585e+01 6.28770e+01 -9.13186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43099e+04 -1.52897e+04 -1.25561e+05 3.13238e+04 -9.42369e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 3.45116e+01 1.93694e-04 DD step 10077999 load imb.: force 16.8% Step Time Lambda 10078000 201560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15922e+03 1.23116e+04 3.31558e+01 5.12566e+01 -9.08843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50460e+04 -1.54196e+04 -1.25795e+05 3.10375e+04 -9.47572e+04 Temperature Pressure (bar) Constr. rmsd 2.96889e+02 1.32799e+01 2.05610e-04 DD step 10078499 load imb.: force 21.5% Step Time Lambda 10078500 201570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07249e+03 1.23847e+04 2.95618e+01 6.09299e+01 -9.12813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47742e+04 -1.52583e+04 -1.25766e+05 3.13653e+04 -9.44007e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 1.59093e+01 2.06416e-04 DD step 10078999 load imb.: force 18.4% Step Time Lambda 10079000 201580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07559e+03 1.19381e+04 2.68851e+01 5.96373e+01 -9.12867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47545e+04 -1.52594e+04 -1.26200e+05 3.16648e+04 -9.45356e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 -1.03937e+01 1.89822e-04 DD step 10079499 load imb.: force 19.0% Step Time Lambda 10079500 201590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07825e+03 1.24146e+04 2.61158e+01 7.20191e+01 -9.15424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49314e+04 -1.53361e+04 -1.26219e+05 3.15467e+04 -9.46722e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 -6.04588e+01 1.95670e-04 DD step 10079999 load imb.: force 19.7% Step Time Lambda 10080000 201600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10970e+03 1.23176e+04 2.76864e+01 5.66048e+01 -9.05496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45951e+04 -1.54280e+04 -1.25061e+05 3.16373e+04 -9.34238e+04 Temperature Pressure (bar) Constr. rmsd 3.02626e+02 -3.67068e+01 1.97466e-04 DD step 10080499 load imb.: force 18.2% Step Time Lambda 10080500 201610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12478e+03 1.22895e+04 3.10441e+01 7.72519e+01 -9.09754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46706e+04 -1.53497e+04 -1.25473e+05 3.12448e+04 -9.42284e+04 Temperature Pressure (bar) Constr. rmsd 2.98871e+02 1.21129e+01 1.90044e-04 DD step 10080999 load imb.: force 17.9% Step Time Lambda 10081000 201620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17882e+03 1.23161e+04 2.16398e+01 6.87631e+01 -9.14768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47221e+04 -1.53119e+04 -1.25925e+05 3.14533e+04 -9.44722e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 4.37614e+01 1.85192e-04 DD step 10081499 load imb.: force 20.6% Step Time Lambda 10081500 201630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83199e+03 1.20972e+04 2.32194e+01 5.30367e+01 -9.10288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40913e+04 -1.51258e+04 -1.25240e+05 3.14398e+04 -9.38007e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 -6.38365e+01 1.95101e-04 DD step 10081999 load imb.: force 25.6% Step Time Lambda 10082000 201640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94883e+03 1.21377e+04 2.41519e+01 5.41442e+01 -9.09308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39236e+04 -1.49682e+04 -1.24658e+05 3.11927e+04 -9.34650e+04 Temperature Pressure (bar) Constr. rmsd 2.98373e+02 4.93103e-01 1.85012e-04 DD step 10082499 load imb.: force 17.4% Step Time Lambda 10082500 201650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17176e+03 1.22576e+04 3.63635e+01 8.28567e+01 -9.08989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41559e+04 -1.51418e+04 -1.24648e+05 3.10697e+04 -9.35783e+04 Temperature Pressure (bar) Constr. rmsd 2.97197e+02 2.98353e+00 1.87256e-04 DD step 10082999 load imb.: force 19.3% Step Time Lambda 10083000 201660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03212e+03 1.21014e+04 2.92188e+01 6.64911e+01 -9.08757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45015e+04 -1.51080e+04 -1.25256e+05 3.11155e+04 -9.41405e+04 Temperature Pressure (bar) Constr. rmsd 2.97635e+02 -5.78671e+01 1.92145e-04 DD step 10083499 load imb.: force 18.0% Step Time Lambda 10083500 201670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18479e+03 1.21862e+04 2.74026e+01 5.79638e+01 -9.12104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50467e+04 -1.51819e+04 -1.25983e+05 3.06929e+04 -9.52898e+04 Temperature Pressure (bar) Constr. rmsd 2.93593e+02 4.41343e+01 1.82725e-04 DD step 10083999 load imb.: force 21.3% Step Time Lambda 10084000 201680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95085e+03 1.19836e+04 2.16411e+01 4.62235e+01 -9.09178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38397e+04 -1.50357e+04 -1.24791e+05 3.14834e+04 -9.33075e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 -1.41047e+01 1.91545e-04 DD step 10084499 load imb.: force 21.3% Step Time Lambda 10084500 201690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42019e+03 1.21277e+04 3.11364e+01 5.06043e+01 -9.12254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48696e+04 -1.52673e+04 -1.25733e+05 3.13860e+04 -9.43467e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 7.41819e+01 1.95453e-04 DD step 10084999 load imb.: force 16.4% Step Time Lambda 10085000 201700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95569e+03 1.21243e+04 3.58558e+01 4.33934e+01 -9.09942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50671e+04 -1.51391e+04 -1.26041e+05 3.12530e+04 -9.47881e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 2.25734e+01 2.05997e-04 DD step 10085499 load imb.: force 20.9% Step Time Lambda 10085500 201710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14504e+03 1.21312e+04 3.88525e+01 6.88207e+01 -9.13364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46991e+04 -1.52558e+04 -1.25907e+05 3.12128e+04 -9.46946e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 5.88480e+01 2.01329e-04 DD step 10085999 load imb.: force 16.9% Step Time Lambda 10086000 201720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06666e+03 1.22545e+04 2.83585e+01 4.66963e+01 -9.15352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47483e+04 -1.53082e+04 -1.26196e+05 3.11295e+04 -9.50660e+04 Temperature Pressure (bar) Constr. rmsd 2.97769e+02 -9.73518e+01 1.94309e-04 DD step 10086499 load imb.: force 19.1% Step Time Lambda 10086500 201730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05725e+03 1.23269e+04 1.41939e+01 6.91087e+01 -9.12732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53083e+04 -1.53285e+04 -1.26443e+05 3.16685e+04 -9.47741e+04 Temperature Pressure (bar) Constr. rmsd 3.02925e+02 1.15509e+02 1.99947e-04 DD step 10086999 load imb.: force 17.0% Step Time Lambda 10087000 201740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23880e+03 1.22935e+04 4.25247e+01 8.02984e+01 -9.09066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49057e+04 -1.52843e+04 -1.25442e+05 3.13856e+04 -9.40559e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 -5.36884e+01 2.05499e-04 DD step 10087499 load imb.: force 20.6% Step Time Lambda 10087500 201750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29633e+03 1.22090e+04 3.23006e+01 6.48304e+01 -9.15171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46119e+04 -1.53019e+04 -1.25828e+05 3.10460e+04 -9.47823e+04 Temperature Pressure (bar) Constr. rmsd 2.96970e+02 3.82709e+01 1.90078e-04 DD step 10087999 load imb.: force 19.2% Step Time Lambda 10088000 201760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05555e+03 1.20374e+04 1.91472e+01 4.10771e+01 -9.17250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40792e+04 -1.51914e+04 -1.25842e+05 3.13984e+04 -9.44440e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -9.62105e+01 2.02846e-04 DD step 10088499 load imb.: force 18.5% Step Time Lambda 10088500 201770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33341e+03 1.24382e+04 2.42519e+01 7.97381e+01 -9.11980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56044e+04 -1.53723e+04 -1.26299e+05 3.16686e+04 -9.46305e+04 Temperature Pressure (bar) Constr. rmsd 3.02926e+02 7.26933e+01 1.92116e-04 DD step 10088999 load imb.: force 19.6% Step Time Lambda 10089000 201780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22246e+03 1.21801e+04 2.16678e+01 5.64745e+01 -9.09457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49538e+04 -1.53536e+04 -1.25772e+05 3.14130e+04 -9.43594e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 -5.95729e+01 2.01527e-04 DD step 10089499 load imb.: force 19.0% Step Time Lambda 10089500 201790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00358e+03 1.24219e+04 2.48593e+01 6.09549e+01 -9.08667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55192e+04 -1.54324e+04 -1.26307e+05 3.20008e+04 -9.43063e+04 Temperature Pressure (bar) Constr. rmsd 3.06103e+02 1.10128e+02 2.06689e-04 DD step 10089999 load imb.: force 17.2% Step Time Lambda 10090000 201800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15589e+03 1.23548e+04 2.98668e+01 8.22525e+01 -9.11910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52770e+04 -1.54203e+04 -1.26266e+05 3.14797e+04 -9.47859e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 3.62005e+01 1.99286e-04 DD step 10090499 load imb.: force 17.8% Step Time Lambda 10090500 201810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14280e+03 1.21058e+04 4.05681e+01 9.94767e+01 -9.10806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43514e+04 -1.52144e+04 -1.25258e+05 3.16555e+04 -9.36022e+04 Temperature Pressure (bar) Constr. rmsd 3.02801e+02 3.12810e+01 1.96871e-04 DD step 10090999 load imb.: force 22.0% Step Time Lambda 10091000 201820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21163e+03 1.22563e+04 3.01347e+01 4.84341e+01 -9.09492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50389e+04 -1.53462e+04 -1.25788e+05 3.18167e+04 -9.39710e+04 Temperature Pressure (bar) Constr. rmsd 3.04342e+02 7.30756e-01 1.95728e-04 DD step 10091499 load imb.: force 16.4% Step Time Lambda 10091500 201830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05402e+03 1.21579e+04 2.71629e+01 4.10686e+01 -9.12837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51249e+04 -1.51659e+04 -1.26294e+05 3.15664e+04 -9.47279e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 2.91442e+01 2.01571e-04 DD step 10091999 load imb.: force 21.4% Step Time Lambda 10092000 201840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97052e+03 1.21925e+04 2.64469e+01 6.10007e+01 -9.14915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44999e+04 -1.51266e+04 -1.25867e+05 3.15505e+04 -9.43170e+04 Temperature Pressure (bar) Constr. rmsd 3.01796e+02 -5.63337e+01 1.86844e-04 DD step 10092499 load imb.: force 19.2% Step Time Lambda 10092500 201850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16361e+03 1.25169e+04 2.01203e+01 5.93439e+01 -9.12542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52205e+04 -1.53142e+04 -1.26029e+05 3.16821e+04 -9.43468e+04 Temperature Pressure (bar) Constr. rmsd 3.03054e+02 8.65468e+01 2.04450e-04 DD step 10092999 load imb.: force 20.1% Step Time Lambda 10093000 201860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08764e+03 1.22857e+04 3.35951e+01 6.98265e+01 -9.11202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47757e+04 -1.51126e+04 -1.25532e+05 3.15883e+04 -9.39434e+04 Temperature Pressure (bar) Constr. rmsd 3.02158e+02 3.61048e+01 2.01043e-04 DD step 10093499 load imb.: force 19.8% Step Time Lambda 10093500 201870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24669e+03 1.22327e+04 1.21783e+01 6.23155e+01 -9.07159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50330e+04 -1.52726e+04 -1.25468e+05 3.15278e+04 -9.39398e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 -4.77453e+00 2.00755e-04 DD step 10093999 load imb.: force 19.8% Step Time Lambda 10094000 201880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30820e+03 1.20503e+04 2.66743e+01 6.55445e+01 -9.16885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44732e+04 -1.52484e+04 -1.25959e+05 3.11765e+04 -9.47829e+04 Temperature Pressure (bar) Constr. rmsd 2.98218e+02 1.95101e+01 2.14430e-04 DD step 10094499 load imb.: force 19.8% Step Time Lambda 10094500 201890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04847e+03 1.20415e+04 5.47874e+01 8.31727e+01 -9.13718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44091e+04 -1.51619e+04 -1.25715e+05 3.09287e+04 -9.47862e+04 Temperature Pressure (bar) Constr. rmsd 2.95848e+02 -4.45143e+01 1.94256e-04 DD step 10094999 load imb.: force 25.0% Step Time Lambda 10095000 201900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15892e+03 1.22854e+04 2.81253e+01 5.88837e+01 -9.15808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49126e+04 -1.52508e+04 -1.26213e+05 3.17728e+04 -9.44401e+04 Temperature Pressure (bar) Constr. rmsd 3.03922e+02 5.42395e+01 2.08292e-04 DD step 10095499 load imb.: force 18.2% Step Time Lambda 10095500 201910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13539e+03 1.22558e+04 3.12472e+01 5.25572e+01 -9.14002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53554e+04 -1.54077e+04 -1.26688e+05 3.12224e+04 -9.54659e+04 Temperature Pressure (bar) Constr. rmsd 2.98658e+02 -4.77133e+01 1.91883e-04 DD step 10095999 load imb.: force 20.9% Step Time Lambda 10096000 201920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17942e+03 1.21645e+04 4.44545e+01 6.14079e+01 -9.06904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49381e+04 -1.53771e+04 -1.25556e+05 3.19313e+04 -9.36245e+04 Temperature Pressure (bar) Constr. rmsd 3.05439e+02 -4.78943e+01 1.94292e-04 DD step 10096499 load imb.: force 22.1% Step Time Lambda 10096500 201930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01450e+03 1.23188e+04 2.92289e+01 5.79716e+01 -9.13736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45605e+04 -1.52350e+04 -1.25749e+05 3.15519e+04 -9.41967e+04 Temperature Pressure (bar) Constr. rmsd 3.01810e+02 -7.84569e+01 1.97006e-04 DD step 10096999 load imb.: force 18.4% Step Time Lambda 10097000 201940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20917e+03 1.22885e+04 2.37256e+01 8.30538e+01 -9.10605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52248e+04 -1.54005e+04 -1.26081e+05 3.19616e+04 -9.41198e+04 Temperature Pressure (bar) Constr. rmsd 3.05728e+02 1.06974e+02 1.92697e-04 DD step 10097499 load imb.: force 19.8% Step Time Lambda 10097500 201950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03550e+03 1.22501e+04 2.68492e+01 5.49311e+01 -9.11562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48388e+04 -1.51930e+04 -1.25821e+05 3.13693e+04 -9.44512e+04 Temperature Pressure (bar) Constr. rmsd 3.00063e+02 7.01651e+00 1.91442e-04 DD step 10097999 load imb.: force 19.3% Step Time Lambda 10098000 201960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36497e+03 1.22160e+04 2.74133e+01 7.19944e+01 -9.08090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54084e+04 -1.53872e+04 -1.25924e+05 3.15194e+04 -9.44048e+04 Temperature Pressure (bar) Constr. rmsd 3.01498e+02 -2.50614e+01 1.99134e-04 DD step 10098499 load imb.: force 21.6% Step Time Lambda 10098500 201970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96371e+03 1.24789e+04 3.33718e+01 8.73691e+01 -9.12283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49674e+04 -1.53198e+04 -1.25952e+05 3.09183e+04 -9.50339e+04 Temperature Pressure (bar) Constr. rmsd 2.95748e+02 2.97375e+01 1.81487e-04 DD step 10098999 load imb.: force 19.8% Step Time Lambda 10099000 201980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16362e+03 1.22580e+04 3.56916e+01 4.86932e+01 -9.09961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51040e+04 -1.52463e+04 -1.25840e+05 3.16645e+04 -9.41759e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 -3.44195e+01 1.96107e-04 DD step 10099499 load imb.: force 19.0% Step Time Lambda 10099500 201990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95707e+03 1.24908e+04 3.40384e+01 8.46212e+01 -9.10949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55242e+04 -1.53997e+04 -1.26452e+05 3.17797e+04 -9.46727e+04 Temperature Pressure (bar) Constr. rmsd 3.03988e+02 3.44479e+01 1.95392e-04 DD step 10099999 load imb.: force 17.7% Step Time Lambda 10100000 202000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09189e+03 1.21633e+04 4.16921e+01 6.67392e+01 -9.09198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50510e+04 -1.52326e+04 -1.25840e+05 3.11890e+04 -9.46509e+04 Temperature Pressure (bar) Constr. rmsd 2.98338e+02 -1.93342e+01 2.05228e-04 DD step 10100499 load imb.: force 18.9% Step Time Lambda 10100500 202010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01803e+03 1.22863e+04 3.35121e+01 5.32139e+01 -9.14690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48308e+04 -1.52829e+04 -1.26192e+05 3.16911e+04 -9.45006e+04 Temperature Pressure (bar) Constr. rmsd 3.03141e+02 9.15067e+00 1.98183e-04 DD step 10100999 load imb.: force 21.6% Step Time Lambda 10101000 202020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08409e+03 1.23758e+04 4.86114e+01 5.78393e+01 -9.03753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55385e+04 -1.53513e+04 -1.25699e+05 3.15443e+04 -9.41545e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 3.88558e+01 1.95927e-04 DD step 10101499 load imb.: force 16.8% Step Time Lambda 10101500 202030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18227e+03 1.23709e+04 4.36922e+01 6.08632e+01 -9.11088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57627e+04 -1.55162e+04 -1.26730e+05 3.11300e+04 -9.56000e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 4.59666e+00 1.83774e-04 DD step 10101999 load imb.: force 20.1% Step Time Lambda 10102000 202040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25422e+03 1.22090e+04 3.64799e+01 5.38790e+01 -9.11320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44650e+04 -1.52867e+04 -1.25330e+05 3.16478e+04 -9.36824e+04 Temperature Pressure (bar) Constr. rmsd 3.02727e+02 6.07087e+01 2.02798e-04 DD step 10102499 load imb.: force 19.3% Step Time Lambda 10102500 202050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13768e+03 1.21717e+04 4.34221e+01 5.39737e+01 -9.16606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54594e+04 -1.53712e+04 -1.27084e+05 3.14943e+04 -9.55900e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 5.67201e+01 1.92711e-04 DD step 10102999 load imb.: force 20.5% Step Time Lambda 10103000 202060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25814e+03 1.23358e+04 4.80474e+01 7.83151e+01 -9.14705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47598e+04 -1.54617e+04 -1.25972e+05 3.12671e+04 -9.47046e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 -2.04404e+01 1.99540e-04 DD step 10103499 load imb.: force 18.0% Step Time Lambda 10103500 202070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06100e+03 1.23831e+04 2.01076e+01 4.38872e+01 -9.09796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50115e+04 -1.54069e+04 -1.25890e+05 3.11981e+04 -9.46918e+04 Temperature Pressure (bar) Constr. rmsd 2.98425e+02 -2.89189e+01 2.00035e-04 DD step 10103999 load imb.: force 17.9% Step Time Lambda 10104000 202080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21716e+03 1.21660e+04 4.56644e+01 4.23854e+01 -9.12869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48634e+04 -1.54364e+04 -1.26115e+05 3.11050e+04 -9.50105e+04 Temperature Pressure (bar) Constr. rmsd 2.97534e+02 1.72025e+01 1.93729e-04 DD step 10104499 load imb.: force 19.6% Step Time Lambda 10104500 202090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96677e+03 1.23724e+04 3.16554e+01 5.42595e+01 -9.09663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49881e+04 -1.53772e+04 -1.25906e+05 3.21325e+04 -9.37739e+04 Temperature Pressure (bar) Constr. rmsd 3.07363e+02 9.13524e+01 2.00034e-04 DD step 10104999 load imb.: force 18.1% Step Time Lambda 10105000 202100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08093e+03 1.21523e+04 4.35326e+01 6.53764e+01 -9.08776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43703e+04 -1.52718e+04 -1.25178e+05 3.13519e+04 -9.38256e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 3.73349e+00 1.91156e-04 DD step 10105499 load imb.: force 19.1% Step Time Lambda 10105500 202110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99196e+03 1.21375e+04 4.62760e+01 7.29847e+01 -9.10312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47275e+04 -1.52524e+04 -1.25763e+05 3.13655e+04 -9.43970e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 5.55713e+01 2.00312e-04 DD step 10105999 load imb.: force 20.0% Step Time Lambda 10106000 202120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25512e+03 1.24252e+04 4.12433e+01 5.27258e+01 -9.11993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52478e+04 -1.54150e+04 -1.26088e+05 3.19231e+04 -9.41648e+04 Temperature Pressure (bar) Constr. rmsd 3.05360e+02 6.90884e+01 2.00123e-04 DD step 10106499 load imb.: force 19.6% Step Time Lambda 10106500 202130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09272e+03 1.23677e+04 2.85633e+01 6.01344e+01 -9.09579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44799e+04 -1.52574e+04 -1.25146e+05 3.15603e+04 -9.35857e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 -2.47082e+01 1.92457e-04 DD step 10106999 load imb.: force 25.7% Step Time Lambda 10107000 202140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00087e+03 1.23916e+04 2.46681e+01 5.10336e+01 -9.13823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46163e+04 -1.52102e+04 -1.25741e+05 3.13843e+04 -9.43563e+04 Temperature Pressure (bar) Constr. rmsd 3.00206e+02 -7.99147e+01 2.02884e-04 DD step 10107499 load imb.: force 19.2% Step Time Lambda 10107500 202150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11054e+03 1.21789e+04 3.71712e+01 7.70813e+01 -9.07442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46236e+04 -1.51924e+04 -1.25156e+05 3.17081e+04 -9.34484e+04 Temperature Pressure (bar) Constr. rmsd 3.03303e+02 2.51234e+00 2.06951e-04 DD step 10107999 load imb.: force 19.7% Step Time Lambda 10108000 202160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11105e+03 1.22628e+04 4.16064e+01 7.05618e+01 -9.09597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49993e+04 -1.53726e+04 -1.25845e+05 3.16783e+04 -9.41672e+04 Temperature Pressure (bar) Constr. rmsd 3.03018e+02 1.30740e+01 1.99315e-04 DD step 10108499 load imb.: force 19.7% Step Time Lambda 10108500 202170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15473e+03 1.22591e+04 3.62131e+01 6.51033e+01 -9.09695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49443e+04 -1.52429e+04 -1.25642e+05 3.10088e+04 -9.46327e+04 Temperature Pressure (bar) Constr. rmsd 2.96614e+02 6.22576e+01 1.93165e-04 DD step 10108999 load imb.: force 21.5% Step Time Lambda 10109000 202180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92980e+03 1.24101e+04 3.92113e+01 7.03785e+01 -9.10112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43504e+04 -1.52574e+04 -1.25170e+05 3.19271e+04 -9.32424e+04 Temperature Pressure (bar) Constr. rmsd 3.05398e+02 -5.45558e+01 1.98061e-04 DD step 10109499 load imb.: force 19.4% Step Time Lambda 10109500 202190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97846e+03 1.22628e+04 4.00052e+01 6.75113e+01 -9.11828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46725e+04 -1.53242e+04 -1.25831e+05 3.13788e+04 -9.44518e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 -4.03986e+01 1.96439e-04 DD step 10109999 load imb.: force 17.5% Step Time Lambda 10110000 202200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16797e+03 1.20782e+04 1.73687e+01 6.91371e+01 -9.11296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42390e+04 -1.52547e+04 -1.25291e+05 3.15603e+04 -9.37304e+04 Temperature Pressure (bar) Constr. rmsd 3.01889e+02 -3.74148e+01 2.07108e-04 DD step 10110499 load imb.: force 19.4% Step Time Lambda 10110500 202210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10298e+03 1.22139e+04 3.73672e+01 6.33249e+01 -9.13468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50161e+04 -1.52105e+04 -1.26156e+05 3.08228e+04 -9.53330e+04 Temperature Pressure (bar) Constr. rmsd 2.94835e+02 5.95030e+01 1.99662e-04 DD step 10110999 load imb.: force 16.7% Step Time Lambda 10111000 202220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11651e+03 1.24401e+04 1.93903e+01 8.58074e+01 -9.16407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52792e+04 -1.55010e+04 -1.26759e+05 3.13975e+04 -9.53616e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 -6.01167e+01 1.95207e-04 DD step 10111499 load imb.: force 22.7% Step Time Lambda 10111500 202230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86042e+03 1.22653e+04 3.09720e+01 6.92733e+01 -9.14134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48378e+04 -1.52912e+04 -1.26317e+05 3.15426e+04 -9.47739e+04 Temperature Pressure (bar) Constr. rmsd 3.01720e+02 3.60357e+01 1.97365e-04 DD step 10111999 load imb.: force 18.3% Step Time Lambda 10112000 202240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97969e+03 1.21561e+04 2.12015e+01 7.76637e+01 -9.13410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46201e+04 -1.53669e+04 -1.26093e+05 3.16953e+04 -9.43982e+04 Temperature Pressure (bar) Constr. rmsd 3.03181e+02 -5.62227e+01 1.93299e-04 DD step 10112499 load imb.: force 19.8% Step Time Lambda 10112500 202250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07755e+03 1.24374e+04 3.20667e+01 7.82334e+01 -9.10141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52843e+04 -1.53605e+04 -1.26034e+05 3.15229e+04 -9.45108e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 7.12761e+01 2.04373e-04 DD step 10112999 load imb.: force 18.9% Step Time Lambda 10113000 202260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04140e+03 1.21652e+04 3.68564e+01 5.78533e+01 -9.05228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50354e+04 -1.51461e+04 -1.25403e+05 3.11235e+04 -9.42794e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 8.22583e+01 1.97203e-04 DD step 10113499 load imb.: force 18.1% Step Time Lambda 10113500 202270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03211e+03 1.22771e+04 3.31284e+01 5.06904e+01 -9.13985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50070e+04 -1.53184e+04 -1.26331e+05 3.13948e+04 -9.49360e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 2.70764e+01 1.91538e-04 DD step 10113999 load imb.: force 19.5% Step Time Lambda 10114000 202280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23033e+03 1.21567e+04 1.81463e+01 4.55252e+01 -9.09992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51879e+04 -1.54505e+04 -1.26187e+05 3.15501e+04 -9.46367e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 2.31107e+01 2.01271e-04 DD step 10114499 load imb.: force 20.0% Step Time Lambda 10114500 202290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13115e+03 1.22563e+04 3.28809e+01 5.73696e+01 -9.14189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48525e+04 -1.52723e+04 -1.26066e+05 3.12892e+04 -9.47767e+04 Temperature Pressure (bar) Constr. rmsd 2.99297e+02 1.19158e+01 1.96935e-04 DD step 10114999 load imb.: force 18.7% Step Time Lambda 10115000 202300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10611e+03 1.22089e+04 3.27852e+01 4.57857e+01 -9.11373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46719e+04 -1.52172e+04 -1.25633e+05 3.15064e+04 -9.41264e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 2.96291e+01 2.00661e-04 DD step 10115499 load imb.: force 19.7% Step Time Lambda 10115500 202310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15209e+03 1.21798e+04 2.67428e+01 5.56600e+01 -9.05046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50710e+04 -1.53154e+04 -1.25477e+05 3.12353e+04 -9.42415e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 -1.78881e+01 1.92161e-04 DD step 10115999 load imb.: force 19.7% Step Time Lambda 10116000 202320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08928e+03 1.21193e+04 2.94985e+01 4.32373e+01 -9.11040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47359e+04 -1.53311e+04 -1.25890e+05 3.15045e+04 -9.43852e+04 Temperature Pressure (bar) Constr. rmsd 3.01356e+02 1.40314e+01 1.86225e-04 DD step 10116499 load imb.: force 17.6% Step Time Lambda 10116500 202330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11122e+03 1.21400e+04 2.36097e+01 5.89812e+01 -9.04160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49573e+04 -1.52660e+04 -1.25305e+05 3.14019e+04 -9.39035e+04 Temperature Pressure (bar) Constr. rmsd 3.00375e+02 -5.68771e+01 1.96222e-04 DD step 10116999 load imb.: force 18.5% Step Time Lambda 10117000 202340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95983e+03 1.23834e+04 2.34653e+01 9.23427e+01 -9.10064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54264e+04 -1.51810e+04 -1.26155e+05 3.16896e+04 -9.44653e+04 Temperature Pressure (bar) Constr. rmsd 3.03127e+02 2.35881e+01 1.97411e-04 DD step 10117499 load imb.: force 19.9% Step Time Lambda 10117500 202350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23170e+03 1.20920e+04 2.01366e+01 6.16810e+01 -9.16982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47068e+04 -1.51959e+04 -1.26195e+05 3.16950e+04 -9.45003e+04 Temperature Pressure (bar) Constr. rmsd 3.03178e+02 4.81997e+01 1.96628e-04 DD step 10117999 load imb.: force 19.7% Step Time Lambda 10118000 202360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11621e+03 1.23781e+04 5.95589e+01 6.62437e+01 -9.09068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49956e+04 -1.53135e+04 -1.25596e+05 3.16267e+04 -9.39692e+04 Temperature Pressure (bar) Constr. rmsd 3.02525e+02 -2.11140e+01 1.94838e-04 DD step 10118499 load imb.: force 19.4% Step Time Lambda 10118500 202370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15873e+03 1.23432e+04 2.35729e+01 6.94434e+01 -9.15503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44066e+04 -1.53735e+04 -1.25735e+05 3.12331e+04 -9.45023e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 -4.49140e+00 2.00726e-04 DD step 10118999 load imb.: force 16.5% Step Time Lambda 10119000 202380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97155e+03 1.22555e+04 2.17549e+01 7.00888e+01 -9.07722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43085e+04 -1.52717e+04 -1.25034e+05 3.15084e+04 -9.35252e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 -3.63151e+01 1.96814e-04 DD step 10119499 load imb.: force 17.4% Step Time Lambda 10119500 202390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13275e+03 1.22345e+04 1.92052e+01 6.60598e+01 -9.00506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49751e+04 -1.52769e+04 -1.24850e+05 3.12525e+04 -9.35976e+04 Temperature Pressure (bar) Constr. rmsd 2.98946e+02 1.32785e+02 1.96691e-04 DD step 10119999 load imb.: force 21.3% Step Time Lambda 10120000 202400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17167e+03 1.21112e+04 3.25758e+01 5.77216e+01 -9.09041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50336e+04 -1.52454e+04 -1.25810e+05 3.12179e+04 -9.45921e+04 Temperature Pressure (bar) Constr. rmsd 2.98614e+02 9.60663e+00 1.89347e-04 DD step 10120499 load imb.: force 20.1% Step Time Lambda 10120500 202410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08654e+03 1.22453e+04 1.69906e+01 6.26116e+01 -9.12181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49733e+04 -1.51443e+04 -1.25924e+05 3.12954e+04 -9.46289e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 3.47140e+01 1.97209e-04 DD step 10120999 load imb.: force 19.3% Step Time Lambda 10121000 202420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06031e+03 1.20023e+04 2.76877e+01 6.16403e+01 -9.09894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47577e+04 -1.52544e+04 -1.25850e+05 3.14903e+04 -9.43593e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 5.55857e+00 1.96844e-04 DD step 10121499 load imb.: force 19.1% Step Time Lambda 10121500 202430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03516e+03 1.21285e+04 4.73237e+01 5.40926e+01 -9.09797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41977e+04 -1.51766e+04 -1.25089e+05 3.12142e+04 -9.38747e+04 Temperature Pressure (bar) Constr. rmsd 2.98579e+02 4.61116e+01 1.88213e-04 DD step 10121999 load imb.: force 20.5% Step Time Lambda 10122000 202440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24130e+03 1.24370e+04 3.05405e+01 6.64747e+01 -9.07507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50581e+04 -1.53594e+04 -1.25393e+05 3.17324e+04 -9.36605e+04 Temperature Pressure (bar) Constr. rmsd 3.03536e+02 -4.56207e+01 1.94999e-04 DD step 10122499 load imb.: force 18.8% Step Time Lambda 10122500 202450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06931e+03 1.23551e+04 2.39439e+01 6.27081e+01 -9.06930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49697e+04 -1.52780e+04 -1.25430e+05 3.15784e+04 -9.38513e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 3.94590e+01 1.99430e-04 DD step 10122999 load imb.: force 19.7% Step Time Lambda 10123000 202460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97445e+03 1.22042e+04 1.09818e+01 6.57789e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43186e+04 -1.51608e+04 -1.25307e+05 3.13010e+04 -9.40057e+04 Temperature Pressure (bar) Constr. rmsd 2.99409e+02 2.85799e+01 1.93507e-04 DD step 10123499 load imb.: force 19.9% Step Time Lambda 10123500 202470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98349e+03 1.21645e+04 3.10032e+01 5.40438e+01 -9.10656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47550e+04 -1.51827e+04 -1.25770e+05 3.11443e+04 -9.46260e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 -1.13641e+02 1.94654e-04 DD step 10123999 load imb.: force 17.8% Step Time Lambda 10124000 202480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04760e+03 1.20370e+04 3.98255e+01 5.79185e+01 -9.07867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42078e+04 -1.52166e+04 -1.25029e+05 3.09257e+04 -9.41030e+04 Temperature Pressure (bar) Constr. rmsd 2.95819e+02 5.94359e+01 1.93959e-04 DD step 10124499 load imb.: force 19.3% Step Time Lambda 10124500 202490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12559e+03 1.19919e+04 2.97355e+01 5.61763e+01 -9.08362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46690e+04 -1.52223e+04 -1.25524e+05 3.13931e+04 -9.41310e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 -2.18967e+01 1.90167e-04 DD step 10124999 load imb.: force 17.6% Step Time Lambda 10125000 202500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12635e+03 1.24628e+04 3.46973e+01 5.74277e+01 -9.11634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50059e+04 -1.53345e+04 -1.25822e+05 3.12079e+04 -9.46146e+04 Temperature Pressure (bar) Constr. rmsd 2.98519e+02 2.18854e+01 2.07965e-04 DD step 10125499 load imb.: force 21.4% Step Time Lambda 10125500 202510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22569e+03 1.23790e+04 4.06897e+01 6.74977e+01 -9.14346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53587e+04 -1.54602e+04 -1.26541e+05 3.10368e+04 -9.55038e+04 Temperature Pressure (bar) Constr. rmsd 2.96882e+02 -4.04084e+01 1.98256e-04 DD step 10125999 load imb.: force 17.8% Step Time Lambda 10126000 202520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88386e+03 1.22650e+04 1.75462e+01 5.03538e+01 -9.12310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52938e+04 -1.53247e+04 -1.26633e+05 3.14797e+04 -9.51530e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 -1.15674e+02 1.99806e-04 DD step 10126499 load imb.: force 20.7% Step Time Lambda 10126500 202530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14796e+03 1.23900e+04 3.61426e+01 4.36714e+01 -9.10206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56903e+04 -1.53874e+04 -1.26481e+05 3.18391e+04 -9.46416e+04 Temperature Pressure (bar) Constr. rmsd 3.04556e+02 -5.19278e+01 1.93453e-04 DD step 10126999 load imb.: force 17.3% Step Time Lambda 10127000 202540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19999e+03 1.23361e+04 4.33125e+01 4.84939e+01 -9.13008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51924e+04 -1.53945e+04 -1.26260e+05 3.15015e+04 -9.47583e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 2.88650e+01 1.89984e-04 DD step 10127499 load imb.: force 20.8% Step Time Lambda 10127500 202550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00639e+03 1.22226e+04 2.90867e+01 7.06480e+01 -9.10367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50607e+04 -1.52747e+04 -1.26043e+05 3.17444e+04 -9.42990e+04 Temperature Pressure (bar) Constr. rmsd 3.03650e+02 3.71423e+01 2.00304e-04 DD step 10127999 load imb.: force 20.6% Step Time Lambda 10128000 202560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88439e+03 1.19893e+04 3.03975e+01 4.19986e+01 -9.09119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40903e+04 -1.51646e+04 -1.25221e+05 3.14710e+04 -9.37497e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 1.71448e+01 1.87283e-04 DD step 10128499 load imb.: force 18.3% Step Time Lambda 10128500 202570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22734e+03 1.20894e+04 3.37057e+01 5.37392e+01 -9.16073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47024e+04 -1.52243e+04 -1.26130e+05 3.11621e+04 -9.49677e+04 Temperature Pressure (bar) Constr. rmsd 2.98080e+02 -3.40841e+01 1.93488e-04 DD step 10128999 load imb.: force 17.7% Step Time Lambda 10129000 202580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99842e+03 1.22052e+04 4.06031e+01 7.18315e+01 -9.15903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47011e+04 -1.53280e+04 -1.26303e+05 3.12922e+04 -9.50112e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 -2.09269e+01 1.97161e-04 DD step 10129499 load imb.: force 18.8% Step Time Lambda 10129500 202590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98150e+03 1.22262e+04 1.94951e+01 4.39057e+01 -9.15657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52343e+04 -1.52338e+04 -1.26763e+05 3.13619e+04 -9.54009e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 2.12174e+01 1.98876e-04 DD step 10129999 load imb.: force 22.5% Step Time Lambda 10130000 202600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11203e+03 1.21105e+04 3.19425e+01 9.38185e+01 -9.17141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41405e+04 -1.51168e+04 -1.25623e+05 3.13995e+04 -9.42235e+04 Temperature Pressure (bar) Constr. rmsd 3.00351e+02 3.27018e+01 1.90210e-04 DD step 10130499 load imb.: force 27.0% Step Time Lambda 10130500 202610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04332e+03 1.20186e+04 1.92885e+01 5.38876e+01 -9.11874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46014e+04 -1.50152e+04 -1.25669e+05 3.11488e+04 -9.45202e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 1.42160e+02 1.87476e-04 DD step 10130999 load imb.: force 19.0% Step Time Lambda 10131000 202620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91238e+03 1.26017e+04 1.40196e+01 5.88419e+01 -9.12489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48815e+04 -1.54060e+04 -1.25949e+05 3.19575e+04 -9.39919e+04 Temperature Pressure (bar) Constr. rmsd 3.05689e+02 -2.73193e+00 2.00684e-04 DD step 10131499 load imb.: force 17.6% Step Time Lambda 10131500 202630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02540e+03 1.24114e+04 3.90468e+01 6.10507e+01 -9.16992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46170e+04 -1.52936e+04 -1.26073e+05 3.15125e+04 -9.45604e+04 Temperature Pressure (bar) Constr. rmsd 3.01432e+02 -4.61057e+01 2.00300e-04 DD step 10131999 load imb.: force 18.2% Step Time Lambda 10132000 202640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23904e+03 1.23817e+04 3.83997e+01 6.10258e+01 -9.10958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47198e+04 -1.52440e+04 -1.25339e+05 3.11422e+04 -9.41972e+04 Temperature Pressure (bar) Constr. rmsd 2.97890e+02 7.25310e+01 2.05269e-04 DD step 10132499 load imb.: force 22.5% Step Time Lambda 10132500 202650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91476e+03 1.24320e+04 2.30734e+01 6.19427e+01 -9.06690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52014e+04 -1.53272e+04 -1.25766e+05 3.14278e+04 -9.43381e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 6.35034e+01 2.02035e-04 DD step 10132999 load imb.: force 17.3% Step Time Lambda 10133000 202660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06046e+03 1.22745e+04 2.34581e+01 5.52002e+01 -9.08300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49639e+04 -1.51921e+04 -1.25572e+05 3.16526e+04 -9.39198e+04 Temperature Pressure (bar) Constr. rmsd 3.02772e+02 6.05224e+01 2.01898e-04 DD step 10133499 load imb.: force 21.8% Step Time Lambda 10133500 202670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00587e+03 1.24473e+04 3.14951e+01 6.00116e+01 -9.13564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51038e+04 -1.54362e+04 -1.26352e+05 3.15714e+04 -9.47803e+04 Temperature Pressure (bar) Constr. rmsd 3.01996e+02 -1.14876e+02 1.96591e-04 DD step 10133999 load imb.: force 17.9% Step Time Lambda 10134000 202680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22155e+03 1.23195e+04 2.69801e+01 5.81426e+01 -9.11242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58431e+04 -1.54286e+04 -1.26770e+05 3.17981e+04 -9.49716e+04 Temperature Pressure (bar) Constr. rmsd 3.04164e+02 -6.04464e+00 1.97199e-04 DD step 10134499 load imb.: force 20.1% Step Time Lambda 10134500 202690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00978e+03 1.25007e+04 3.82423e+01 8.02149e+01 -9.14419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49324e+04 -1.53196e+04 -1.26065e+05 3.15144e+04 -9.45505e+04 Temperature Pressure (bar) Constr. rmsd 3.01451e+02 -2.25316e+01 1.93594e-04 DD step 10134999 load imb.: force 16.6% Step Time Lambda 10135000 202700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14391e+03 1.22225e+04 3.14593e+01 6.26869e+01 -9.12026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49181e+04 -1.53350e+04 -1.25995e+05 3.10468e+04 -9.49483e+04 Temperature Pressure (bar) Constr. rmsd 2.96978e+02 -2.38263e+01 1.88414e-04 DD step 10135499 load imb.: force 23.1% Step Time Lambda 10135500 202710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13758e+03 1.22769e+04 4.19183e+01 5.41546e+01 -9.09669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49394e+04 -1.52941e+04 -1.25690e+05 3.14894e+04 -9.42003e+04 Temperature Pressure (bar) Constr. rmsd 3.01212e+02 -1.76767e+01 1.97307e-04 DD step 10135999 load imb.: force 19.1% Step Time Lambda 10136000 202720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91265e+03 1.22658e+04 2.90550e+01 8.05917e+01 -9.12874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49401e+04 -1.51667e+04 -1.26106e+05 3.14949e+04 -9.46113e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 -6.23628e+01 1.89877e-04 DD step 10136499 load imb.: force 21.5% Step Time Lambda 10136500 202730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07268e+03 1.23607e+04 2.34046e+01 6.29319e+01 -9.11548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51314e+04 -1.53050e+04 -1.26072e+05 3.15740e+04 -9.44976e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 5.08833e+01 2.01435e-04 DD step 10136999 load imb.: force 19.7% Step Time Lambda 10137000 202740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03076e+03 1.22489e+04 2.79558e+01 5.04276e+01 -9.04149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47580e+04 -1.52085e+04 -1.25023e+05 3.12968e+04 -9.37266e+04 Temperature Pressure (bar) Constr. rmsd 2.99369e+02 -5.84835e+01 1.84883e-04 DD step 10137499 load imb.: force 18.1% Step Time Lambda 10137500 202750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04976e+03 1.21830e+04 1.96012e+01 6.58463e+01 -9.10445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51576e+04 -1.52202e+04 -1.26104e+05 3.17622e+04 -9.43419e+04 Temperature Pressure (bar) Constr. rmsd 3.03820e+02 -8.79069e+01 1.99349e-04 DD step 10137999 load imb.: force 17.2% Step Time Lambda 10138000 202760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96502e+03 1.20539e+04 2.70442e+01 5.07139e+01 -9.13048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47058e+04 -1.51176e+04 -1.26032e+05 3.21833e+04 -9.38482e+04 Temperature Pressure (bar) Constr. rmsd 3.07849e+02 2.26535e+01 2.04204e-04 DD step 10138499 load imb.: force 18.5% Step Time Lambda 10138500 202770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00462e+03 1.22044e+04 2.69752e+01 5.19468e+01 -9.12144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48675e+04 -1.52234e+04 -1.26017e+05 3.16361e+04 -9.43812e+04 Temperature Pressure (bar) Constr. rmsd 3.02615e+02 7.97618e+01 2.01778e-04 DD step 10138999 load imb.: force 18.5% Step Time Lambda 10139000 202780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13293e+03 1.23065e+04 1.78715e+01 8.86180e+01 -9.08416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50223e+04 -1.52233e+04 -1.25541e+05 3.13893e+04 -9.41520e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 -8.33959e+01 1.87701e-04 DD step 10139499 load imb.: force 20.6% Step Time Lambda 10139500 202790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30981e+03 1.22483e+04 2.50706e+01 5.04188e+01 -9.20774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44302e+04 -1.51912e+04 -1.26065e+05 3.12395e+04 -9.48257e+04 Temperature Pressure (bar) Constr. rmsd 2.98821e+02 5.62171e+01 1.92150e-04 DD step 10139999 load imb.: force 20.2% Step Time Lambda 10140000 202800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07319e+03 1.20954e+04 1.49750e+01 6.16620e+01 -9.06873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49933e+04 -1.52417e+04 -1.25677e+05 3.12338e+04 -9.44433e+04 Temperature Pressure (bar) Constr. rmsd 2.98766e+02 -1.74391e+01 1.90121e-04 DD step 10140499 load imb.: force 15.6% Step Time Lambda 10140500 202810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24124e+03 1.22389e+04 2.13582e+01 4.82334e+01 -9.11573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46406e+04 -1.52693e+04 -1.25518e+05 3.13050e+04 -9.42126e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 -7.10153e+01 2.06207e-04 DD step 10140999 load imb.: force 17.0% Step Time Lambda 10141000 202820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13559e+03 1.23161e+04 2.87527e+01 5.64153e+01 -9.12861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55347e+04 -1.52702e+04 -1.26554e+05 3.11108e+04 -9.54433e+04 Temperature Pressure (bar) Constr. rmsd 2.97590e+02 6.85150e+01 2.02112e-04 DD step 10141499 load imb.: force 19.9% Step Time Lambda 10141500 202830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14882e+03 1.23955e+04 3.87725e+01 6.06878e+01 -9.15002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44448e+04 -1.53159e+04 -1.25617e+05 3.11749e+04 -9.44422e+04 Temperature Pressure (bar) Constr. rmsd 2.98203e+02 -3.03505e+01 2.02408e-04 DD step 10141999 load imb.: force 18.1% Step Time Lambda 10142000 202840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34415e+03 1.24291e+04 3.40026e+01 6.98237e+01 -9.09232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47741e+04 -1.53339e+04 -1.25154e+05 3.13592e+04 -9.37949e+04 Temperature Pressure (bar) Constr. rmsd 2.99966e+02 3.96546e+01 2.02789e-04 DD step 10142499 load imb.: force 20.5% Step Time Lambda 10142500 202850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12326e+03 1.24793e+04 2.11437e+01 5.70934e+01 -9.14049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47057e+04 -1.52100e+04 -1.25640e+05 3.20410e+04 -9.35988e+04 Temperature Pressure (bar) Constr. rmsd 3.06488e+02 -1.58764e+01 2.04600e-04 DD step 10142999 load imb.: force 20.0% Step Time Lambda 10143000 202860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13383e+03 1.24935e+04 3.91155e+01 4.98144e+01 -9.12496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50021e+04 -1.53946e+04 -1.25930e+05 3.12749e+04 -9.46551e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 -4.05000e+01 2.04830e-04 DD step 10143499 load imb.: force 17.3% Step Time Lambda 10143500 202870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04064e+03 1.21242e+04 3.51102e+01 5.33607e+01 -9.11471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44833e+04 -1.52422e+04 -1.25619e+05 3.13289e+04 -9.42904e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 -2.17820e+01 1.94375e-04 DD step 10143999 load imb.: force 17.9% Step Time Lambda 10144000 202880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94795e+03 1.22338e+04 6.23921e+01 5.51474e+01 -9.13655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44811e+04 -1.51379e+04 -1.25685e+05 3.15048e+04 -9.41805e+04 Temperature Pressure (bar) Constr. rmsd 3.01359e+02 6.77219e+01 2.07791e-04 DD step 10144499 load imb.: force 18.6% Step Time Lambda 10144500 202890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25873e+03 1.21988e+04 1.85387e+01 7.20500e+01 -9.11385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47129e+04 -1.52037e+04 -1.25507e+05 3.17412e+04 -9.37659e+04 Temperature Pressure (bar) Constr. rmsd 3.03620e+02 8.69412e+00 1.88131e-04 DD step 10144999 load imb.: force 20.8% Step Time Lambda 10145000 202900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02213e+03 1.22419e+04 1.08246e+01 7.12500e+01 -9.08551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51481e+04 -1.52580e+04 -1.25915e+05 3.10183e+04 -9.48969e+04 Temperature Pressure (bar) Constr. rmsd 2.96705e+02 -8.54173e+01 1.86796e-04 DD step 10145499 load imb.: force 22.2% Step Time Lambda 10145500 202910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78598e+03 1.23251e+04 3.27276e+01 4.65564e+01 -9.06843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46720e+04 -1.52483e+04 -1.25414e+05 3.16054e+04 -9.38088e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 5.35579e+00 2.01548e-04 DD step 10145999 load imb.: force 19.6% Step Time Lambda 10146000 202920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07448e+03 1.21482e+04 3.87018e+01 7.49541e+01 -9.11762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44664e+04 -1.51162e+04 -1.25423e+05 3.15916e+04 -9.38309e+04 Temperature Pressure (bar) Constr. rmsd 3.02189e+02 1.43708e+01 2.01337e-04 DD step 10146499 load imb.: force 18.8% Step Time Lambda 10146500 202930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03100e+03 1.21153e+04 3.52504e+01 8.36979e+01 -9.11014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47752e+04 -1.52729e+04 -1.25884e+05 3.17351e+04 -9.41492e+04 Temperature Pressure (bar) Constr. rmsd 3.03561e+02 -3.84407e+01 2.00796e-04 DD step 10146999 load imb.: force 18.4% Step Time Lambda 10147000 202940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03978e+03 1.21452e+04 2.67906e+01 7.76847e+01 -9.14252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43967e+04 -1.50997e+04 -1.25632e+05 3.16000e+04 -9.40322e+04 Temperature Pressure (bar) Constr. rmsd 3.02270e+02 1.32576e+02 1.93690e-04 DD step 10147499 load imb.: force 22.8% Step Time Lambda 10147500 202950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19802e+03 1.20576e+04 3.57797e+01 5.89373e+01 -9.07883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43241e+04 -1.52938e+04 -1.25056e+05 3.11323e+04 -9.39235e+04 Temperature Pressure (bar) Constr. rmsd 2.97796e+02 1.70848e+01 1.94112e-04 DD step 10147999 load imb.: force 22.5% Step Time Lambda 10148000 202960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18429e+03 1.23224e+04 2.02605e+01 6.51727e+01 -9.10987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49231e+04 -1.52325e+04 -1.25662e+05 3.16366e+04 -9.40256e+04 Temperature Pressure (bar) Constr. rmsd 3.02620e+02 2.44309e+00 1.99643e-04 DD step 10148499 load imb.: force 17.9% Step Time Lambda 10148500 202970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16537e+03 1.23079e+04 3.74738e+01 4.46769e+01 -9.11647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52834e+04 -1.52477e+04 -1.26140e+05 3.16423e+04 -9.44980e+04 Temperature Pressure (bar) Constr. rmsd 3.02674e+02 6.33880e+00 1.95585e-04 DD step 10148999 load imb.: force 22.6% Step Time Lambda 10149000 202980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05013e+03 1.22405e+04 2.79087e+01 4.90079e+01 -9.09436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51592e+04 -1.53400e+04 -1.26075e+05 3.12706e+04 -9.48046e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 7.32214e+01 1.97786e-04 DD step 10149499 load imb.: force 19.9% Step Time Lambda 10149500 202990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88658e+03 1.23180e+04 2.06152e+01 6.58815e+01 -9.05879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50470e+04 -1.52029e+04 -1.25547e+05 3.09275e+04 -9.46191e+04 Temperature Pressure (bar) Constr. rmsd 2.95837e+02 -3.33154e+01 1.91217e-04 DD step 10149999 load imb.: force 18.8% Step Time Lambda 10150000 203000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04264e+03 1.22048e+04 2.95481e+01 6.82158e+01 -9.11832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44873e+04 -1.52023e+04 -1.25528e+05 3.10844e+04 -9.44433e+04 Temperature Pressure (bar) Constr. rmsd 2.97337e+02 3.96527e+00 1.92166e-04 DD step 10150499 load imb.: force 20.1% Step Time Lambda 10150500 203010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87606e+03 1.22049e+04 2.83744e+01 7.61479e+01 -9.09554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44187e+04 -1.51784e+04 -1.25367e+05 3.15768e+04 -9.37902e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 8.18375e+01 1.97994e-04 DD step 10150999 load imb.: force 17.1% Step Time Lambda 10151000 203020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00176e+03 1.23371e+04 3.63156e+01 6.48084e+01 -9.10584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50121e+04 -1.53217e+04 -1.25952e+05 3.17262e+04 -9.42260e+04 Temperature Pressure (bar) Constr. rmsd 3.03477e+02 2.63586e+01 2.00125e-04 DD step 10151499 load imb.: force 17.9% Step Time Lambda 10151500 203030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89987e+03 1.23923e+04 4.59180e+01 4.34329e+01 -9.05070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55011e+04 -1.51557e+04 -1.25782e+05 3.12758e+04 -9.45066e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 3.47694e+01 1.91465e-04 DD step 10151999 load imb.: force 19.0% Step Time Lambda 10152000 203040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25434e+03 1.23057e+04 2.14005e+01 6.16491e+01 -9.09519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50033e+04 -1.52057e+04 -1.25518e+05 3.13642e+04 -9.41537e+04 Temperature Pressure (bar) Constr. rmsd 3.00014e+02 5.94529e+01 1.93393e-04 DD step 10152499 load imb.: force 19.7% Step Time Lambda 10152500 203050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03108e+03 1.22413e+04 3.09362e+01 6.34183e+01 -9.07197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44654e+04 -1.52636e+04 -1.25082e+05 3.18371e+04 -9.32449e+04 Temperature Pressure (bar) Constr. rmsd 3.04537e+02 -4.52467e+01 1.96132e-04 DD step 10152999 load imb.: force 16.9% Step Time Lambda 10153000 203060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93677e+03 1.21969e+04 3.09027e+01 5.74689e+01 -9.09917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45061e+04 -1.52626e+04 -1.25538e+05 3.09492e+04 -9.45891e+04 Temperature Pressure (bar) Constr. rmsd 2.96044e+02 -3.90547e+01 1.89288e-04 DD step 10153499 load imb.: force 18.7% Step Time Lambda 10153500 203070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01452e+03 1.23529e+04 3.73348e+01 7.46529e+01 -9.08827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47810e+04 -1.52112e+04 -1.25396e+05 3.08282e+04 -9.45673e+04 Temperature Pressure (bar) Constr. rmsd 2.94887e+02 4.57499e+01 2.05228e-04 DD step 10153999 load imb.: force 23.4% Step Time Lambda 10154000 203080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91354e+03 1.22421e+04 3.52189e+01 7.28904e+01 -9.05887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47141e+04 -1.50910e+04 -1.25130e+05 3.14724e+04 -9.36576e+04 Temperature Pressure (bar) Constr. rmsd 3.01049e+02 7.46559e+01 1.98959e-04 DD step 10154499 load imb.: force 20.5% Step Time Lambda 10154500 203090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07111e+03 1.21172e+04 2.47134e+01 4.56075e+01 -9.10108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44389e+04 -1.52567e+04 -1.25448e+05 3.17490e+04 -9.36988e+04 Temperature Pressure (bar) Constr. rmsd 3.03694e+02 8.17453e+01 1.97378e-04 DD step 10154999 load imb.: force 17.4% Step Time Lambda 10155000 203100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10264e+03 1.23768e+04 3.63868e+01 7.01201e+01 -9.11473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47619e+04 -1.53842e+04 -1.25708e+05 3.17246e+04 -9.39829e+04 Temperature Pressure (bar) Constr. rmsd 3.03461e+02 3.09345e+01 1.95053e-04 DD step 10155499 load imb.: force 18.3% Step Time Lambda 10155500 203110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07480e+03 1.24471e+04 2.61472e+01 7.64343e+01 -9.10554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47477e+04 -1.54429e+04 -1.25622e+05 3.16195e+04 -9.40020e+04 Temperature Pressure (bar) Constr. rmsd 3.02456e+02 1.22709e+02 2.06410e-04 DD step 10155999 load imb.: force 18.9% Step Time Lambda 10156000 203120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86622e+03 1.23779e+04 2.94783e+01 7.39199e+01 -9.08926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50872e+04 -1.52554e+04 -1.25888e+05 3.10323e+04 -9.48555e+04 Temperature Pressure (bar) Constr. rmsd 2.96839e+02 -7.61870e+00 1.95142e-04 DD step 10156499 load imb.: force 19.9% Step Time Lambda 10156500 203130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03405e+03 1.21689e+04 3.11353e+01 5.61273e+01 -9.12208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44174e+04 -1.51078e+04 -1.25456e+05 3.17706e+04 -9.36851e+04 Temperature Pressure (bar) Constr. rmsd 3.03902e+02 7.53721e+01 2.00520e-04 DD step 10156999 load imb.: force 21.6% Step Time Lambda 10157000 203140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04017e+03 1.24540e+04 3.22989e+01 6.93983e+01 -9.09843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47743e+04 -1.53659e+04 -1.25529e+05 3.16717e+04 -9.38569e+04 Temperature Pressure (bar) Constr. rmsd 3.02955e+02 5.38120e+01 2.00112e-04 DD step 10157499 load imb.: force 21.9% Step Time Lambda 10157500 203150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08951e+03 1.24262e+04 2.90915e+01 6.58237e+01 -9.14422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49888e+04 -1.53838e+04 -1.26204e+05 3.15014e+04 -9.47028e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 -7.38170e+00 1.92383e-04 DD step 10157999 load imb.: force 21.5% Step Time Lambda 10158000 203160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82713e+03 1.24777e+04 3.33150e+01 4.87704e+01 -9.09698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46801e+04 -1.52341e+04 -1.25497e+05 3.10997e+04 -9.43974e+04 Temperature Pressure (bar) Constr. rmsd 2.97483e+02 -3.96142e+01 1.97448e-04 DD step 10158499 load imb.: force 21.4% Step Time Lambda 10158500 203170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01276e+03 1.22598e+04 3.20110e+01 6.41550e+01 -9.08653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51013e+04 -1.51868e+04 -1.25785e+05 3.12029e+04 -9.45818e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 -1.80210e+01 2.04390e-04 DD step 10158999 load imb.: force 20.2% Step Time Lambda 10159000 203180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97069e+03 1.21842e+04 2.81662e+01 8.74982e+01 -9.12219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45724e+04 -1.51110e+04 -1.25635e+05 3.17398e+04 -9.38949e+04 Temperature Pressure (bar) Constr. rmsd 3.03607e+02 -4.98416e+01 1.99161e-04 DD step 10159499 load imb.: force 20.2% Step Time Lambda 10159500 203190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17066e+03 1.21446e+04 1.52632e+01 7.53349e+01 -9.11563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47235e+04 -1.52764e+04 -1.25750e+05 3.17987e+04 -9.39518e+04 Temperature Pressure (bar) Constr. rmsd 3.04170e+02 -2.74774e-01 2.01605e-04 DD step 10159999 load imb.: force 18.0% Step Time Lambda 10160000 203200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11604e+03 1.23175e+04 2.15638e+01 4.29102e+01 -9.09740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48029e+04 -1.53363e+04 -1.25615e+05 3.13525e+04 -9.42626e+04 Temperature Pressure (bar) Constr. rmsd 2.99902e+02 6.49025e+00 1.90811e-04 DD step 10160499 load imb.: force 18.6% Step Time Lambda 10160500 203210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19856e+03 1.22947e+04 1.56486e+01 6.90134e+01 -9.10269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56865e+04 -1.52929e+04 -1.26428e+05 3.13776e+04 -9.50507e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 5.36216e+01 2.00013e-04 DD step 10160999 load imb.: force 21.9% Step Time Lambda 10161000 203220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98477e+03 1.24334e+04 3.32433e+01 8.10075e+01 -9.09676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48608e+04 -1.52436e+04 -1.25540e+05 3.09873e+04 -9.45522e+04 Temperature Pressure (bar) Constr. rmsd 2.96408e+02 -2.68962e+01 1.94653e-04 DD step 10161499 load imb.: force 20.8% Step Time Lambda 10161500 203230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06018e+03 1.23434e+04 3.20288e+01 5.92735e+01 -9.10497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48615e+04 -1.52055e+04 -1.25622e+05 3.09837e+04 -9.46381e+04 Temperature Pressure (bar) Constr. rmsd 2.96374e+02 -1.08521e+01 1.85780e-04 DD step 10161999 load imb.: force 18.6% Step Time Lambda 10162000 203240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94038e+03 1.22338e+04 3.55483e+01 8.29562e+01 -9.11964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53414e+04 -1.52714e+04 -1.26517e+05 3.13353e+04 -9.51812e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 4.15546e+01 2.01466e-04 DD step 10162499 load imb.: force 17.3% Step Time Lambda 10162500 203250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86203e+03 1.23721e+04 3.13368e+01 6.45680e+01 -9.13951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50333e+04 -1.54040e+04 -1.26502e+05 3.07363e+04 -9.57661e+04 Temperature Pressure (bar) Constr. rmsd 2.94007e+02 -7.42374e+01 2.03337e-04 DD step 10162999 load imb.: force 18.4% Step Time Lambda 10163000 203260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91141e+03 1.22956e+04 3.35843e+01 7.35283e+01 -9.10299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50916e+04 -1.51632e+04 -1.25970e+05 3.12719e+04 -9.46986e+04 Temperature Pressure (bar) Constr. rmsd 2.99131e+02 5.41066e+01 1.94383e-04 DD step 10163499 load imb.: force 20.0% Step Time Lambda 10163500 203270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08183e+03 1.22196e+04 1.88084e+01 5.25441e+01 -9.11950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47174e+04 -1.53673e+04 -1.25907e+05 3.15223e+04 -9.43848e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 -6.51015e+01 1.92031e-04 DD step 10163999 load imb.: force 19.6% Step Time Lambda 10164000 203280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08181e+03 1.24653e+04 2.14766e+01 6.45137e+01 -9.12803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57762e+04 -1.53536e+04 -1.26777e+05 3.14976e+04 -9.52794e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 7.20821e+01 2.01987e-04 DD step 10164499 load imb.: force 23.1% Step Time Lambda 10164500 203290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00536e+03 1.25007e+04 1.87563e+01 6.05472e+01 -9.10306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52151e+04 -1.53252e+04 -1.25986e+05 3.13197e+04 -9.46658e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 -2.20626e+01 2.01953e-04 DD step 10164999 load imb.: force 21.5% Step Time Lambda 10165000 203300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97281e+03 1.23814e+04 2.35929e+01 4.83571e+01 -9.11200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49944e+04 -1.52141e+04 -1.25902e+05 3.13416e+04 -9.45609e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 -1.05080e+02 1.94632e-04 DD step 10165499 load imb.: force 19.2% Step Time Lambda 10165500 203310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02904e+03 1.21457e+04 2.00296e+01 6.43894e+01 -9.06248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48333e+04 -1.52206e+04 -1.25420e+05 3.11459e+04 -9.42736e+04 Temperature Pressure (bar) Constr. rmsd 2.97926e+02 3.47631e+01 1.92627e-04 DD step 10165999 load imb.: force 18.6% Step Time Lambda 10166000 203320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99852e+03 1.24064e+04 3.57124e+01 6.45483e+01 -9.13198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45919e+04 -1.52521e+04 -1.25659e+05 3.20611e+04 -9.35975e+04 Temperature Pressure (bar) Constr. rmsd 3.06680e+02 -8.85799e+01 1.96550e-04 DD step 10166499 load imb.: force 18.9% Step Time Lambda 10166500 203330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05108e+03 1.22536e+04 3.19355e+01 4.82642e+01 -9.10112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49403e+04 -1.51597e+04 -1.25726e+05 3.09705e+04 -9.47558e+04 Temperature Pressure (bar) Constr. rmsd 2.96248e+02 -9.94781e+01 1.84067e-04 DD step 10166999 load imb.: force 19.3% Step Time Lambda 10167000 203340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98508e+03 1.22987e+04 3.00458e+01 7.81033e+01 -9.10635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42469e+04 -1.51844e+04 -1.25103e+05 3.15274e+04 -9.35756e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -9.84891e+01 1.98005e-04 DD step 10167499 load imb.: force 18.3% Step Time Lambda 10167500 203350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18430e+03 1.23914e+04 2.35826e+01 6.87380e+01 -9.03987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47485e+04 -1.52711e+04 -1.24750e+05 3.15814e+04 -9.31689e+04 Temperature Pressure (bar) Constr. rmsd 3.02092e+02 -8.03894e+01 1.88875e-04 DD step 10167999 load imb.: force 20.0% Step Time Lambda 10168000 203360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14082e+03 1.25273e+04 4.13284e+01 3.72479e+01 -9.08986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48827e+04 -1.53285e+04 -1.25363e+05 3.15661e+04 -9.37970e+04 Temperature Pressure (bar) Constr. rmsd 3.01945e+02 6.88475e+00 2.03587e-04 DD step 10168499 load imb.: force 20.6% Step Time Lambda 10168500 203370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83628e+03 1.20657e+04 2.69762e+01 6.01244e+01 -9.08342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46331e+04 -1.51357e+04 -1.25614e+05 3.16166e+04 -9.39975e+04 Temperature Pressure (bar) Constr. rmsd 3.02428e+02 -6.89437e+01 1.92993e-04 DD step 10168999 load imb.: force 20.8% Step Time Lambda 10169000 203380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05337e+03 1.23308e+04 3.25153e+01 5.13357e+01 -9.12992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51330e+04 -1.52754e+04 -1.26240e+05 3.16924e+04 -9.45471e+04 Temperature Pressure (bar) Constr. rmsd 3.03153e+02 -9.65775e+00 1.86271e-04 DD step 10169499 load imb.: force 18.9% Step Time Lambda 10169500 203390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85399e+03 1.21988e+04 4.16378e+01 5.41635e+01 -9.15658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47533e+04 -1.50519e+04 -1.26222e+05 3.16231e+04 -9.45993e+04 Temperature Pressure (bar) Constr. rmsd 3.02491e+02 6.14696e+01 1.98647e-04 DD step 10169999 load imb.: force 21.7% Step Time Lambda 10170000 203400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12076e+03 1.22370e+04 2.97838e+01 6.76575e+01 -9.11607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48163e+04 -1.53772e+04 -1.25899e+05 3.13120e+04 -9.45871e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 -3.90271e+01 2.01387e-04 DD step 10170499 load imb.: force 17.6% Step Time Lambda 10170500 203410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97986e+03 1.23016e+04 3.07128e+01 6.77359e+01 -9.10040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52921e+04 -1.53306e+04 -1.26247e+05 3.08987e+04 -9.53482e+04 Temperature Pressure (bar) Constr. rmsd 2.95561e+02 3.16901e+01 1.80797e-04 DD step 10170999 load imb.: force 19.1% Step Time Lambda 10171000 203420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07046e+03 1.22124e+04 4.13473e+01 7.88269e+01 -9.08448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44915e+04 -1.51752e+04 -1.25108e+05 3.14039e+04 -9.37045e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 1.36158e+01 1.99990e-04 DD step 10171499 load imb.: force 18.3% Step Time Lambda 10171500 203430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02957e+03 1.22369e+04 4.13505e+01 6.40637e+01 -9.10587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48864e+04 -1.51469e+04 -1.25720e+05 3.15585e+04 -9.41615e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 -2.93967e+01 1.90967e-04 DD step 10171999 load imb.: force 15.8% Step Time Lambda 10172000 203440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95281e+03 1.23220e+04 3.45002e+01 6.36439e+01 -9.10382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49911e+04 -1.52210e+04 -1.25877e+05 3.16059e+04 -9.42715e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 6.47297e+01 1.98536e-04 DD step 10172499 load imb.: force 18.3% Step Time Lambda 10172500 203450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96116e+03 1.23535e+04 3.66882e+01 7.71711e+01 -9.12904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47616e+04 -1.51357e+04 -1.25759e+05 3.11311e+04 -9.46281e+04 Temperature Pressure (bar) Constr. rmsd 2.97785e+02 -2.42709e+01 1.87859e-04 DD step 10172999 load imb.: force 17.6% Step Time Lambda 10173000 203460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07248e+03 1.22039e+04 3.89386e+01 6.16520e+01 -9.11200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47017e+04 -1.51701e+04 -1.25615e+05 3.13669e+04 -9.42478e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 1.09353e+01 1.96574e-04 DD step 10173499 load imb.: force 19.9% Step Time Lambda 10173500 203470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06901e+03 1.21546e+04 4.82813e+01 6.00254e+01 -9.10561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48868e+04 -1.53263e+04 -1.25937e+05 3.12936e+04 -9.46437e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 5.22802e+01 2.01196e-04 DD step 10173999 load imb.: force 20.5% Step Time Lambda 10174000 203480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88657e+03 1.20117e+04 3.10423e+01 1.00157e+02 -9.09831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42456e+04 -1.50261e+04 -1.25225e+05 3.12476e+04 -9.39777e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 1.67136e+01 1.96173e-04 DD step 10174499 load imb.: force 20.8% Step Time Lambda 10174500 203490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06659e+03 1.23889e+04 3.86370e+01 7.85782e+01 -9.14971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56052e+04 -1.53260e+04 -1.26856e+05 3.14993e+04 -9.53563e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 1.21340e+01 2.08465e-04 DD step 10174999 load imb.: force 23.8% Step Time Lambda 10175000 203500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86523e+03 1.24434e+04 5.32981e+01 7.69258e+01 -9.12863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45285e+04 -1.52559e+04 -1.25632e+05 3.16191e+04 -9.40127e+04 Temperature Pressure (bar) Constr. rmsd 3.02452e+02 -4.08680e+01 1.97222e-04 DD step 10175499 load imb.: force 18.6% Step Time Lambda 10175500 203510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30127e+03 1.23612e+04 3.80084e+01 5.58719e+01 -9.11883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47578e+04 -1.53487e+04 -1.25538e+05 3.13299e+04 -9.42085e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 -3.66957e+01 1.97425e-04 DD step 10175999 load imb.: force 20.1% Step Time Lambda 10176000 203520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03764e+03 1.20230e+04 2.11305e+01 4.60117e+01 -9.10006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48661e+04 -1.52049e+04 -1.25944e+05 3.12156e+04 -9.47283e+04 Temperature Pressure (bar) Constr. rmsd 2.98592e+02 5.05971e+00 1.91986e-04 DD step 10176499 load imb.: force 19.8% Step Time Lambda 10176500 203530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95793e+03 1.19884e+04 3.54773e+01 7.24845e+01 -9.11182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42623e+04 -1.50404e+04 -1.25367e+05 3.10742e+04 -9.42924e+04 Temperature Pressure (bar) Constr. rmsd 2.97240e+02 -1.14524e+01 2.09675e-04 DD step 10176999 load imb.: force 21.4% Step Time Lambda 10177000 203540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98940e+03 1.22425e+04 3.95149e+01 6.15024e+01 -9.08228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51232e+04 -1.52527e+04 -1.25866e+05 3.14505e+04 -9.44153e+04 Temperature Pressure (bar) Constr. rmsd 3.00839e+02 -2.37472e+01 2.03516e-04 DD step 10177499 load imb.: force 20.4% Step Time Lambda 10177500 203550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15140e+03 1.23955e+04 2.02116e+01 6.27764e+01 -9.11676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49081e+04 -1.54682e+04 -1.25914e+05 3.13020e+04 -9.46120e+04 Temperature Pressure (bar) Constr. rmsd 2.99419e+02 -1.68691e+01 2.01214e-04 DD step 10177999 load imb.: force 21.1% Step Time Lambda 10178000 203560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92924e+03 1.23547e+04 2.39557e+01 6.96223e+01 -9.10243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44069e+04 -1.53404e+04 -1.25394e+05 3.08815e+04 -9.45125e+04 Temperature Pressure (bar) Constr. rmsd 2.95396e+02 -7.29136e+01 1.83944e-04 DD step 10178499 load imb.: force 19.4% Step Time Lambda 10178500 203570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04686e+03 1.23755e+04 4.84428e+01 5.09850e+01 -9.07283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52121e+04 -1.53767e+04 -1.25795e+05 3.15422e+04 -9.42531e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 1.73960e+01 2.01984e-04 DD step 10178999 load imb.: force 18.8% Step Time Lambda 10179000 203580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17745e+03 1.20416e+04 3.72355e+01 5.74543e+01 -9.08740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45278e+04 -1.52712e+04 -1.25359e+05 3.07169e+04 -9.46424e+04 Temperature Pressure (bar) Constr. rmsd 2.93822e+02 -1.62358e+00 1.87672e-04 DD step 10179499 load imb.: force 19.4% Step Time Lambda 10179500 203590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01609e+03 1.22669e+04 3.77196e+01 6.09364e+01 -9.12453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45511e+04 -1.51833e+04 -1.25598e+05 3.12578e+04 -9.43404e+04 Temperature Pressure (bar) Constr. rmsd 2.98996e+02 8.83518e+01 1.90434e-04 DD step 10179999 load imb.: force 20.6% Step Time Lambda 10180000 203600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98435e+03 1.24642e+04 3.95114e+01 7.32938e+01 -9.12524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47571e+04 -1.53576e+04 -1.25806e+05 3.09338e+04 -9.48719e+04 Temperature Pressure (bar) Constr. rmsd 2.95896e+02 -6.29956e+01 1.87272e-04 DD step 10180499 load imb.: force 19.7% Step Time Lambda 10180500 203610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02711e+03 1.21243e+04 3.84928e+01 6.60928e+01 -9.10922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55771e+04 -1.53526e+04 -1.26766e+05 3.12954e+04 -9.54705e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 4.54859e+01 1.94136e-04 DD step 10180999 load imb.: force 21.0% Step Time Lambda 10181000 203620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04621e+03 1.22165e+04 4.34957e+01 4.95870e+01 -9.06606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53085e+04 -1.51977e+04 -1.25811e+05 3.08960e+04 -9.49150e+04 Temperature Pressure (bar) Constr. rmsd 2.95535e+02 1.41854e+01 1.98812e-04 DD step 10181499 load imb.: force 18.9% Step Time Lambda 10181500 203630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06588e+03 1.22076e+04 3.32089e+01 4.96634e+01 -9.09903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53027e+04 -1.51956e+04 -1.26132e+05 3.14707e+04 -9.46615e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 -4.21026e+01 2.01217e-04 DD step 10181999 load imb.: force 16.9% Step Time Lambda 10182000 203640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01840e+03 1.24764e+04 2.50056e+01 6.34985e+01 -9.13504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49508e+04 -1.52742e+04 -1.25992e+05 3.15239e+04 -9.44681e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 -5.38971e+00 1.92047e-04 DD step 10182499 load imb.: force 19.6% Step Time Lambda 10182500 203650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09141e+03 1.22252e+04 3.74215e+01 6.31498e+01 -9.10098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45285e+04 -1.52047e+04 -1.25326e+05 3.17183e+04 -9.36076e+04 Temperature Pressure (bar) Constr. rmsd 3.03401e+02 3.61152e+01 2.07477e-04 DD step 10182999 load imb.: force 19.4% Step Time Lambda 10183000 203660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09917e+03 1.23283e+04 2.83993e+01 7.49210e+01 -9.17074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42766e+04 -1.53053e+04 -1.25759e+05 3.14930e+04 -9.42655e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 1.23845e+01 1.95743e-04 DD step 10183499 load imb.: force 17.0% Step Time Lambda 10183500 203670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03619e+03 1.23263e+04 3.64624e+01 5.98297e+01 -9.11586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50290e+04 -1.52675e+04 -1.25996e+05 3.16620e+04 -9.43342e+04 Temperature Pressure (bar) Constr. rmsd 3.02863e+02 3.25237e+01 1.90447e-04 DD step 10183999 load imb.: force 18.5% Step Time Lambda 10184000 203680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02311e+03 1.24751e+04 2.45132e+01 5.69145e+01 -9.17014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53528e+04 -1.53372e+04 -1.26812e+05 3.13797e+04 -9.54321e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 -9.67673e+00 1.95170e-04 DD step 10184499 load imb.: force 19.7% Step Time Lambda 10184500 203690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03110e+03 1.24178e+04 4.01927e+01 5.22801e+01 -9.07675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48997e+04 -1.53500e+04 -1.25476e+05 3.17938e+04 -9.36821e+04 Temperature Pressure (bar) Constr. rmsd 3.04123e+02 7.71861e+01 2.00243e-04 DD step 10184999 load imb.: force 20.0% Step Time Lambda 10185000 203700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93674e+03 1.23020e+04 5.08617e+01 5.54990e+01 -9.12163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49232e+04 -1.52364e+04 -1.26031e+05 3.13476e+04 -9.46833e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 6.62885e-01 1.96470e-04 DD step 10185499 load imb.: force 21.2% Step Time Lambda 10185500 203710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03822e+03 1.22236e+04 3.45237e+01 6.31440e+01 -9.10941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48400e+04 -1.53123e+04 -1.25887e+05 3.14710e+04 -9.44159e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 1.15339e+01 1.95738e-04 DD step 10185999 load imb.: force 19.1% Step Time Lambda 10186000 203720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33462e+03 1.22252e+04 3.51276e+01 7.28093e+01 -9.16891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52498e+04 -1.53244e+04 -1.26595e+05 3.15827e+04 -9.50128e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 -5.97257e+00 1.97445e-04 DD step 10186499 load imb.: force 20.1% Step Time Lambda 10186500 203730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09290e+03 1.23044e+04 1.78893e+01 5.03981e+01 -9.08422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53777e+04 -1.53031e+04 -1.26057e+05 3.11614e+04 -9.48960e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 1.24664e+01 2.01126e-04 DD step 10186999 load imb.: force 17.0% Step Time Lambda 10187000 203740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15649e+03 1.22041e+04 3.05946e+01 4.40049e+01 -9.11989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41758e+04 -1.51176e+04 -1.25057e+05 3.12590e+04 -9.37980e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 -1.18832e+01 1.96929e-04 DD step 10187499 load imb.: force 25.2% Step Time Lambda 10187500 203750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22829e+03 1.22576e+04 5.47749e+01 7.42824e+01 -9.08962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46432e+04 -1.52075e+04 -1.25132e+05 3.13320e+04 -9.38000e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 8.72176e+01 1.95779e-04 DD step 10187999 load imb.: force 22.8% Step Time Lambda 10188000 203760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17585e+03 1.23714e+04 4.12209e+01 5.89886e+01 -9.04328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49159e+04 -1.52862e+04 -1.24988e+05 3.10810e+04 -9.39065e+04 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 -4.38128e+01 1.84837e-04 DD step 10188499 load imb.: force 19.8% Step Time Lambda 10188500 203770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80589e+03 1.23236e+04 2.64043e+01 5.31053e+01 -9.12676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48541e+04 -1.51375e+04 -1.26050e+05 3.14648e+04 -9.45855e+04 Temperature Pressure (bar) Constr. rmsd 3.00976e+02 -2.84220e+01 1.98259e-04 DD step 10188999 load imb.: force 19.3% Step Time Lambda 10189000 203780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22097e+03 1.23500e+04 3.87947e+01 6.19310e+01 -9.10122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51206e+04 -1.53879e+04 -1.25849e+05 3.15738e+04 -9.42753e+04 Temperature Pressure (bar) Constr. rmsd 3.02019e+02 1.95831e+01 1.90233e-04 DD step 10189499 load imb.: force 20.6% Step Time Lambda 10189500 203790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19604e+03 1.22003e+04 1.55156e+01 6.31731e+01 -9.07735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44431e+04 -1.53063e+04 -1.25048e+05 3.13647e+04 -9.36831e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 5.58518e+01 2.02572e-04 DD step 10189999 load imb.: force 19.1% Step Time Lambda 10190000 203800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79808e+03 1.22965e+04 3.54414e+01 5.02025e+01 -9.13555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47071e+04 -1.52396e+04 -1.26122e+05 3.16280e+04 -9.44941e+04 Temperature Pressure (bar) Constr. rmsd 3.02537e+02 1.84781e+01 1.92247e-04 DD step 10190499 load imb.: force 17.5% Step Time Lambda 10190500 203810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21809e+03 1.24366e+04 2.60849e+01 6.12039e+01 -9.05398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51989e+04 -1.53474e+04 -1.25344e+05 3.09652e+04 -9.43790e+04 Temperature Pressure (bar) Constr. rmsd 2.96197e+02 5.61544e+01 1.99261e-04 DD step 10190999 load imb.: force 19.5% Step Time Lambda 10191000 203820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02249e+03 1.22604e+04 3.02370e+01 4.90975e+01 -9.09171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52635e+04 -1.52203e+04 -1.26039e+05 3.14368e+04 -9.46019e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 -7.28866e+01 2.02161e-04 DD step 10191499 load imb.: force 20.9% Step Time Lambda 10191500 203830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07401e+03 1.19896e+04 4.52694e+01 6.11581e+01 -9.07022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48382e+04 -1.52639e+04 -1.25634e+05 3.13207e+04 -9.43135e+04 Temperature Pressure (bar) Constr. rmsd 2.99598e+02 4.60155e+00 2.01033e-04 DD step 10191999 load imb.: force 21.1% Step Time Lambda 10192000 203840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20623e+03 1.22198e+04 1.83956e+01 5.93922e+01 -9.13896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46871e+04 -1.52970e+04 -1.25870e+05 3.16001e+04 -9.42696e+04 Temperature Pressure (bar) Constr. rmsd 3.02271e+02 2.37859e+01 2.01830e-04 DD step 10192499 load imb.: force 19.0% Step Time Lambda 10192500 203850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07935e+03 1.21985e+04 1.77301e+01 4.92279e+01 -9.15541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41890e+04 -1.52905e+04 -1.25689e+05 3.10086e+04 -9.46802e+04 Temperature Pressure (bar) Constr. rmsd 2.96612e+02 -2.29922e+01 1.89329e-04 DD step 10192999 load imb.: force 20.0% Step Time Lambda 10193000 203860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04652e+03 1.22625e+04 2.07830e+01 6.86636e+01 -9.13130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49084e+04 -1.53350e+04 -1.26158e+05 3.08392e+04 -9.53187e+04 Temperature Pressure (bar) Constr. rmsd 2.94992e+02 -8.06956e+01 2.01484e-04 DD step 10193499 load imb.: force 21.3% Step Time Lambda 10193500 203870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93840e+03 1.23608e+04 1.86749e+01 7.68178e+01 -9.08769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52912e+04 -1.53184e+04 -1.26092e+05 3.11084e+04 -9.49834e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 1.44772e+01 1.93289e-04 DD step 10193999 load imb.: force 19.6% Step Time Lambda 10194000 203880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86800e+03 1.23415e+04 3.80075e+01 6.01990e+01 -9.13007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38898e+04 -1.52810e+04 -1.25164e+05 3.10704e+04 -9.40934e+04 Temperature Pressure (bar) Constr. rmsd 2.97204e+02 -2.48967e+01 1.92981e-04 DD step 10194499 load imb.: force 19.9% Step Time Lambda 10194500 203890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21488e+03 1.22675e+04 2.58380e+01 6.58932e+01 -9.13162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50790e+04 -1.52551e+04 -1.26076e+05 3.18989e+04 -9.41774e+04 Temperature Pressure (bar) Constr. rmsd 3.05128e+02 -1.33874e+01 2.00450e-04 DD step 10194999 load imb.: force 19.9% Step Time Lambda 10195000 203900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93807e+03 1.22007e+04 2.03107e+01 5.32649e+01 -9.05065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51497e+04 -1.52464e+04 -1.25690e+05 3.10927e+04 -9.45975e+04 Temperature Pressure (bar) Constr. rmsd 2.97417e+02 2.24036e+01 1.96525e-04 DD step 10195499 load imb.: force 19.9% Step Time Lambda 10195500 203910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14502e+03 1.22112e+04 1.76932e+01 5.03416e+01 -9.11076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46298e+04 -1.52051e+04 -1.25518e+05 3.19822e+04 -9.35360e+04 Temperature Pressure (bar) Constr. rmsd 3.05925e+02 1.61894e+01 1.95062e-04 DD step 10195999 load imb.: force 19.6% Step Time Lambda 10196000 203920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86102e+03 1.24314e+04 4.08127e+01 6.80164e+01 -9.12676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49650e+04 -1.52781e+04 -1.26109e+05 3.18218e+04 -9.42876e+04 Temperature Pressure (bar) Constr. rmsd 3.04391e+02 -5.14271e+01 1.93006e-04 DD step 10196499 load imb.: force 20.5% Step Time Lambda 10196500 203930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80106e+03 1.24126e+04 3.53741e+01 8.65237e+01 -9.09096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50220e+04 -1.51837e+04 -1.25780e+05 3.17974e+04 -9.39824e+04 Temperature Pressure (bar) Constr. rmsd 3.04157e+02 7.14645e+01 2.01840e-04 DD step 10196999 load imb.: force 20.7% Step Time Lambda 10197000 203940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04044e+03 1.22199e+04 2.38540e+01 3.90997e+01 -9.06101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48574e+04 -1.51596e+04 -1.25304e+05 3.15887e+04 -9.37151e+04 Temperature Pressure (bar) Constr. rmsd 3.02161e+02 1.67301e+02 1.98457e-04 DD step 10197499 load imb.: force 19.0% Step Time Lambda 10197500 203950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99755e+03 1.22477e+04 3.11223e+01 4.59432e+01 -9.08860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48415e+04 -1.50944e+04 -1.25500e+05 3.15913e+04 -9.39084e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 4.73296e+01 1.94461e-04 DD step 10197999 load imb.: force 18.4% Step Time Lambda 10198000 203960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09445e+03 1.23930e+04 3.59907e+01 6.97742e+01 -9.12557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48983e+04 -1.53816e+04 -1.25942e+05 3.09843e+04 -9.49580e+04 Temperature Pressure (bar) Constr. rmsd 2.96380e+02 -7.55943e+01 1.99795e-04 DD step 10198499 load imb.: force 19.4% Step Time Lambda 10198500 203970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16033e+03 1.24012e+04 3.70318e+01 5.51143e+01 -9.05229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56040e+04 -1.53598e+04 -1.25833e+05 3.17592e+04 -9.40737e+04 Temperature Pressure (bar) Constr. rmsd 3.03793e+02 1.09011e+02 2.11866e-04 DD step 10198999 load imb.: force 24.1% Step Time Lambda 10199000 203980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15746e+03 1.21982e+04 2.47319e+01 6.39870e+01 -9.01456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47823e+04 -1.53462e+04 -1.24830e+05 3.15593e+04 -9.32705e+04 Temperature Pressure (bar) Constr. rmsd 3.01880e+02 -5.28548e+01 1.95262e-04 DD step 10199499 load imb.: force 18.5% Step Time Lambda 10199500 203990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14059e+03 1.24673e+04 2.72774e+01 7.00591e+01 -9.09541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53709e+04 -1.55999e+04 -1.26220e+05 3.12074e+04 -9.50122e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 -6.04647e+01 1.97286e-04 DD step 10199999 load imb.: force 17.6% Step Time Lambda 10200000 204000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03248e+03 1.24445e+04 3.39889e+01 7.05940e+01 -9.09673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54061e+04 -1.53361e+04 -1.26128e+05 3.16215e+04 -9.45064e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 -7.74598e+00 1.93947e-04 DD step 10200499 load imb.: force 21.3% Step Time Lambda 10200500 204010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00566e+03 1.24538e+04 3.51747e+01 4.90164e+01 -9.17852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43793e+04 -1.51945e+04 -1.25815e+05 3.13451e+04 -9.44703e+04 Temperature Pressure (bar) Constr. rmsd 2.99831e+02 -2.22411e+01 1.98617e-04 DD step 10200999 load imb.: force 20.2% Step Time Lambda 10201000 204020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13970e+03 1.23702e+04 4.90520e+01 6.07675e+01 -9.17181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52380e+04 -1.54440e+04 -1.26780e+05 3.12463e+04 -9.55340e+04 Temperature Pressure (bar) Constr. rmsd 2.98886e+02 3.33734e+01 2.11961e-04 DD step 10201499 load imb.: force 20.9% Step Time Lambda 10201500 204030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93045e+03 1.23272e+04 3.38619e+01 7.69691e+01 -9.11183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53029e+04 -1.52402e+04 -1.26293e+05 3.13956e+04 -9.48973e+04 Temperature Pressure (bar) Constr. rmsd 3.00314e+02 -1.01463e+02 1.96865e-04 DD step 10201999 load imb.: force 21.7% Step Time Lambda 10202000 204040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07245e+03 1.23146e+04 3.57313e+01 3.94074e+01 -9.15424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46306e+04 -1.52770e+04 -1.25988e+05 3.14394e+04 -9.45483e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 -9.11795e-01 1.97400e-04 DD step 10202499 load imb.: force 19.3% Step Time Lambda 10202500 204050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03970e+03 1.21943e+04 2.41394e+01 7.53825e+01 -9.08391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43781e+04 -1.51405e+04 -1.25024e+05 3.12774e+04 -9.37468e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 1.39485e+01 1.98137e-04 DD step 10202999 load imb.: force 18.2% Step Time Lambda 10203000 204060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07592e+03 1.24037e+04 2.27561e+01 6.36859e+01 -9.16859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48872e+04 -1.52097e+04 -1.26217e+05 3.19231e+04 -9.42936e+04 Temperature Pressure (bar) Constr. rmsd 3.05360e+02 -1.12929e+02 2.02894e-04 DD step 10203499 load imb.: force 18.8% Step Time Lambda 10203500 204070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99542e+03 1.23348e+04 3.44229e+01 7.64630e+01 -9.12570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47425e+04 -1.52295e+04 -1.25788e+05 3.15112e+04 -9.42767e+04 Temperature Pressure (bar) Constr. rmsd 3.01420e+02 -4.51366e+01 1.95978e-04 DD step 10203999 load imb.: force 18.9% Step Time Lambda 10204000 204080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90470e+03 1.24670e+04 2.43540e+01 5.98410e+01 -9.05876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54270e+04 -1.53180e+04 -1.25877e+05 3.15897e+04 -9.42869e+04 Temperature Pressure (bar) Constr. rmsd 3.02171e+02 2.00302e+01 1.96675e-04 DD step 10204499 load imb.: force 18.6% Step Time Lambda 10204500 204090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11887e+03 1.24675e+04 2.32257e+01 8.44406e+01 -9.09541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46476e+04 -1.52991e+04 -1.25207e+05 3.08872e+04 -9.43196e+04 Temperature Pressure (bar) Constr. rmsd 2.95451e+02 -2.55869e+01 2.01082e-04 DD step 10204999 load imb.: force 20.1% Step Time Lambda 10205000 204100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98173e+03 1.22995e+04 3.13199e+01 8.97290e+01 -9.07738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49106e+04 -1.52550e+04 -1.25537e+05 3.15518e+04 -9.39853e+04 Temperature Pressure (bar) Constr. rmsd 3.01809e+02 -7.22675e+00 1.96193e-04 DD step 10205499 load imb.: force 18.4% Step Time Lambda 10205500 204110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95219e+03 1.23119e+04 4.79872e+01 5.14151e+01 -9.11742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49661e+04 -1.51743e+04 -1.25951e+05 3.17635e+04 -9.41876e+04 Temperature Pressure (bar) Constr. rmsd 3.03834e+02 -1.02147e+01 1.95844e-04 DD step 10205999 load imb.: force 17.8% Step Time Lambda 10206000 204120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06746e+03 1.23134e+04 3.64462e+01 7.47855e+01 -9.11327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48925e+04 -1.52183e+04 -1.25751e+05 3.15463e+04 -9.42051e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 4.52123e+01 1.96570e-04 DD step 10206499 load imb.: force 22.4% Step Time Lambda 10206500 204130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89319e+03 1.23103e+04 2.32476e+01 8.10012e+01 -9.08235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50387e+04 -1.52566e+04 -1.25811e+05 3.08474e+04 -9.49637e+04 Temperature Pressure (bar) Constr. rmsd 2.95070e+02 -5.50620e+01 1.90370e-04 DD step 10206999 load imb.: force 21.8% Step Time Lambda 10207000 204140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99431e+03 1.24528e+04 3.76369e+01 3.84867e+01 -9.10488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54373e+04 -1.53945e+04 -1.26357e+05 3.12128e+04 -9.51445e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 1.09499e+02 1.96092e-04 DD step 10207499 load imb.: force 22.8% Step Time Lambda 10207500 204150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06875e+03 1.23756e+04 3.85714e+01 5.96402e+01 -9.09505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52240e+04 -1.52919e+04 -1.25924e+05 3.12108e+04 -9.47131e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 -4.99944e+01 1.92063e-04 DD step 10207999 load imb.: force 18.0% Step Time Lambda 10208000 204160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15514e+03 1.22580e+04 2.56163e+01 1.02667e+02 -9.14866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45864e+04 -1.52740e+04 -1.25806e+05 3.10234e+04 -9.47821e+04 Temperature Pressure (bar) Constr. rmsd 2.96754e+02 -5.61287e+01 1.97940e-04 DD step 10208499 load imb.: force 18.1% Step Time Lambda 10208500 204170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94594e+03 1.22045e+04 2.13350e+01 5.35610e+01 -9.11168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48956e+04 -1.52155e+04 -1.26003e+05 3.14515e+04 -9.45510e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 -1.45689e+01 2.04963e-04 DD step 10208999 load imb.: force 20.2% Step Time Lambda 10209000 204180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99491e+03 1.23814e+04 2.39850e+01 9.20608e+01 -9.11069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51535e+04 -1.54483e+04 -1.26216e+05 3.15464e+04 -9.46699e+04 Temperature Pressure (bar) Constr. rmsd 3.01757e+02 1.86853e+01 1.93089e-04 DD step 10209499 load imb.: force 20.3% Step Time Lambda 10209500 204190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31969e+03 1.23367e+04 3.65202e+01 5.25746e+01 -9.09954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49925e+04 -1.53262e+04 -1.25569e+05 3.14877e+04 -9.40809e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 7.72049e+01 1.90234e-04 DD step 10209999 load imb.: force 16.3% Step Time Lambda 10210000 204200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14359e+03 1.22643e+04 2.22810e+01 7.05108e+01 -9.06799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50456e+04 -1.54089e+04 -1.25634e+05 3.20315e+04 -9.36022e+04 Temperature Pressure (bar) Constr. rmsd 3.06397e+02 1.48212e+01 1.91471e-04 DD step 10210499 load imb.: force 17.7% Step Time Lambda 10210500 204210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05828e+03 1.22719e+04 2.38913e+01 6.35346e+01 -9.10192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50400e+04 -1.52208e+04 -1.25862e+05 3.13845e+04 -9.44779e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 3.73020e+01 2.04027e-04 DD step 10210999 load imb.: force 21.2% Step Time Lambda 10211000 204220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99584e+03 1.25865e+04 3.66500e+01 6.87183e+01 -9.13525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52862e+04 -1.54680e+04 -1.26419e+05 3.09097e+04 -9.55093e+04 Temperature Pressure (bar) Constr. rmsd 2.95667e+02 -1.55228e+01 2.00107e-04 DD step 10211499 load imb.: force 25.2% Step Time Lambda 10211500 204230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81540e+03 1.21100e+04 2.99807e+01 8.68700e+01 -9.08018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48079e+04 -1.51313e+04 -1.25699e+05 3.15371e+04 -9.41618e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 6.63798e+01 2.02714e-04 DD step 10211999 load imb.: force 20.5% Step Time Lambda 10212000 204240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20556e+03 1.24566e+04 2.92754e+01 5.77898e+01 -9.15550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44474e+04 -1.52859e+04 -1.25539e+05 3.12919e+04 -9.42472e+04 Temperature Pressure (bar) Constr. rmsd 2.99322e+02 1.62519e+01 1.97403e-04 DD step 10212499 load imb.: force 20.8% Step Time Lambda 10212500 204250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12419e+03 1.22493e+04 3.16741e+01 5.59417e+01 -9.11631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44396e+04 -1.52344e+04 -1.25376e+05 3.16840e+04 -9.36920e+04 Temperature Pressure (bar) Constr. rmsd 3.03073e+02 1.45205e+01 1.97423e-04 DD step 10212999 load imb.: force 19.5% Step Time Lambda 10213000 204260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07325e+03 1.22986e+04 2.71480e+01 6.74566e+01 -9.11362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48162e+04 -1.53396e+04 -1.25826e+05 3.10456e+04 -9.47801e+04 Temperature Pressure (bar) Constr. rmsd 2.96966e+02 -9.15401e+00 1.94505e-04 DD step 10213499 load imb.: force 18.4% Step Time Lambda 10213500 204270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25208e+03 1.24075e+04 2.54933e+01 6.89223e+01 -9.10184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52028e+04 -1.54041e+04 -1.25871e+05 3.16842e+04 -9.41872e+04 Temperature Pressure (bar) Constr. rmsd 3.03074e+02 -2.10564e+00 2.09883e-04 DD step 10213999 load imb.: force 18.5% Step Time Lambda 10214000 204280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20339e+03 1.22995e+04 4.08722e+01 8.39374e+01 -9.17333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51850e+04 -1.53062e+04 -1.26597e+05 3.15913e+04 -9.50055e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 3.82604e+00 2.05522e-04 DD step 10214499 load imb.: force 22.3% Step Time Lambda 10214500 204290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01638e+03 1.22380e+04 3.63773e+01 5.30992e+01 -9.02005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49121e+04 -1.52715e+04 -1.25040e+05 3.11866e+04 -9.38536e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 1.86337e+00 2.08844e-04 DD step 10214999 load imb.: force 19.6% Step Time Lambda 10215000 204300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03550e+03 1.23742e+04 3.12352e+01 6.56597e+01 -9.08897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44421e+04 -1.53067e+04 -1.25132e+05 3.17674e+04 -9.33645e+04 Temperature Pressure (bar) Constr. rmsd 3.03871e+02 4.13455e+01 2.07407e-04 DD step 10215499 load imb.: force 19.5% Step Time Lambda 10215500 204310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98146e+03 1.23346e+04 3.16177e+01 5.42654e+01 -9.07724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50797e+04 -1.52207e+04 -1.25671e+05 3.13964e+04 -9.42745e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 8.55564e+01 1.97473e-04 DD step 10215999 load imb.: force 19.9% Step Time Lambda 10216000 204320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13308e+03 1.23173e+04 2.74167e+01 5.90412e+01 -9.10779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47232e+04 -1.55315e+04 -1.25796e+05 3.14180e+04 -9.43778e+04 Temperature Pressure (bar) Constr. rmsd 3.00528e+02 -1.76709e+01 1.87766e-04 DD step 10216499 load imb.: force 18.2% Step Time Lambda 10216500 204330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04658e+03 1.22360e+04 2.16915e+01 7.15504e+01 -9.06673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50841e+04 -1.53007e+04 -1.25676e+05 3.16846e+04 -9.39917e+04 Temperature Pressure (bar) Constr. rmsd 3.03079e+02 3.59953e+00 1.88869e-04 DD step 10216999 load imb.: force 21.2% Step Time Lambda 10217000 204340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27470e+03 1.22738e+04 2.86512e+01 6.77218e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45988e+04 -1.54223e+04 -1.25572e+05 3.17139e+04 -9.38583e+04 Temperature Pressure (bar) Constr. rmsd 3.03359e+02 1.90265e+01 1.95306e-04 DD step 10217499 load imb.: force 17.8% Step Time Lambda 10217500 204350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94125e+03 1.20821e+04 2.66770e+01 8.22290e+01 -9.07026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44215e+04 -1.51459e+04 -1.25138e+05 3.13366e+04 -9.38011e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 5.75704e+01 1.96009e-04 DD step 10217999 load imb.: force 20.2% Step Time Lambda 10218000 204360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01964e+03 1.21221e+04 4.05118e+01 7.36365e+01 -9.14567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43603e+04 -1.52084e+04 -1.25770e+05 3.10369e+04 -9.47326e+04 Temperature Pressure (bar) Constr. rmsd 2.96883e+02 -3.12981e+00 1.97857e-04 DD step 10218499 load imb.: force 19.3% Step Time Lambda 10218500 204370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02134e+03 1.20805e+04 2.71534e+01 5.25445e+01 -9.16671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37684e+04 -1.51363e+04 -1.25390e+05 3.17696e+04 -9.36206e+04 Temperature Pressure (bar) Constr. rmsd 3.03892e+02 1.34432e+01 1.94044e-04 DD step 10218999 load imb.: force 18.8% Step Time Lambda 10219000 204380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97528e+03 1.24536e+04 2.12669e+01 4.98078e+01 -9.12071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49288e+04 -1.53652e+04 -1.26001e+05 3.12018e+04 -9.47993e+04 Temperature Pressure (bar) Constr. rmsd 2.98461e+02 -1.25388e+00 1.96454e-04 DD step 10219499 load imb.: force 21.9% Step Time Lambda 10219500 204390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19418e+03 1.23772e+04 2.94855e+01 4.45888e+01 -9.08390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50780e+04 -1.53258e+04 -1.25597e+05 3.21000e+04 -9.34973e+04 Temperature Pressure (bar) Constr. rmsd 3.07052e+02 -4.01752e+01 1.92877e-04 DD step 10219999 load imb.: force 18.3% Step Time Lambda 10220000 204400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98095e+03 1.21569e+04 4.42591e+01 6.84702e+01 -9.15387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46910e+04 -1.52695e+04 -1.26249e+05 3.11591e+04 -9.50895e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 2.17011e+01 2.02634e-04 DD step 10220499 load imb.: force 19.4% Step Time Lambda 10220500 204410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05268e+03 1.22465e+04 3.60147e+01 6.38027e+01 -9.11363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41980e+04 -1.53128e+04 -1.25248e+05 3.12388e+04 -9.40093e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 -2.85905e+01 2.09836e-04 DD step 10220999 load imb.: force 19.8% Step Time Lambda 10221000 204420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13545e+03 1.23073e+04 1.77199e+01 6.48241e+01 -9.19124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44767e+04 -1.52922e+04 -1.26156e+05 3.17676e+04 -9.43883e+04 Temperature Pressure (bar) Constr. rmsd 3.03872e+02 1.51898e+01 1.92157e-04 DD step 10221499 load imb.: force 19.4% Step Time Lambda 10221500 204430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30356e+03 1.21025e+04 2.59185e+01 7.08346e+01 -9.09196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47548e+04 -1.52587e+04 -1.25430e+05 3.14603e+04 -9.39700e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 -5.93238e+01 1.78650e-04 DD step 10221999 load imb.: force 23.0% Step Time Lambda 10222000 204440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99641e+03 1.26024e+04 2.72911e+01 6.91047e+01 -9.10013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51345e+04 -1.54275e+04 -1.25868e+05 3.13079e+04 -9.45603e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 -1.80141e+01 2.06999e-04 DD step 10222499 load imb.: force 18.7% Step Time Lambda 10222500 204450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25602e+03 1.23696e+04 2.14511e+01 6.00680e+01 -9.13540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48413e+04 -1.53322e+04 -1.25820e+05 3.13051e+04 -9.45152e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 1.33276e+01 1.90013e-04 DD step 10222999 load imb.: force 21.2% Step Time Lambda 10223000 204460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21287e+03 1.24310e+04 3.82543e+01 6.71449e+01 -9.08493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46503e+04 -1.51812e+04 -1.24932e+05 3.12957e+04 -9.36359e+04 Temperature Pressure (bar) Constr. rmsd 2.99359e+02 -2.20481e+01 1.89266e-04 DD step 10223499 load imb.: force 20.9% Step Time Lambda 10223500 204470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10294e+03 1.22469e+04 3.21348e+01 8.50576e+01 -9.10455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43031e+04 -1.51836e+04 -1.25065e+05 3.11943e+04 -9.38709e+04 Temperature Pressure (bar) Constr. rmsd 2.98389e+02 -3.66587e+01 1.86944e-04 DD step 10223999 load imb.: force 18.7% Step Time Lambda 10224000 204480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94588e+03 1.22531e+04 2.63450e+01 5.94162e+01 -9.10516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44123e+04 -1.52794e+04 -1.25459e+05 3.09111e+04 -9.45474e+04 Temperature Pressure (bar) Constr. rmsd 2.95680e+02 -3.45666e+01 1.87990e-04 DD step 10224499 load imb.: force 20.0% Step Time Lambda 10224500 204490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22809e+03 1.20182e+04 4.55776e+01 5.32179e+01 -9.09321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47370e+04 -1.53353e+04 -1.25659e+05 3.11779e+04 -9.44814e+04 Temperature Pressure (bar) Constr. rmsd 2.98232e+02 -6.14330e+01 1.99561e-04 DD step 10224999 load imb.: force 19.3% Step Time Lambda 10225000 204500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13849e+03 1.24184e+04 4.53516e+01 5.96700e+01 -9.06105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48370e+04 -1.52244e+04 -1.25010e+05 3.18423e+04 -9.31677e+04 Temperature Pressure (bar) Constr. rmsd 3.04587e+02 1.21871e+01 1.99220e-04 DD step 10225499 load imb.: force 24.5% Step Time Lambda 10225500 204510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78625e+03 1.22975e+04 3.72087e+01 7.08246e+01 -9.09141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47413e+04 -1.51326e+04 -1.25596e+05 3.14998e+04 -9.40964e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 -2.23828e+01 1.88119e-04 DD step 10225999 load imb.: force 20.7% Step Time Lambda 10226000 204520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86965e+03 1.22624e+04 2.82879e+01 7.23911e+01 -9.13278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43070e+04 -1.52258e+04 -1.25628e+05 3.14206e+04 -9.42073e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 -1.48254e+01 1.97503e-04 DD step 10226499 load imb.: force 19.8% Step Time Lambda 10226500 204530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01473e+03 1.21835e+04 3.59205e+01 7.54728e+01 -9.05121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41759e+04 -1.52066e+04 -1.24585e+05 3.14599e+04 -9.31251e+04 Temperature Pressure (bar) Constr. rmsd 3.00930e+02 -5.34578e+01 1.99377e-04 DD step 10226999 load imb.: force 20.8% Step Time Lambda 10227000 204540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97272e+03 1.24949e+04 4.60170e+01 5.48786e+01 -9.08213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54185e+04 -1.53742e+04 -1.26046e+05 3.12621e+04 -9.47834e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 -5.39762e+01 2.03435e-04 DD step 10227499 load imb.: force 18.9% Step Time Lambda 10227500 204550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99908e+03 1.21602e+04 3.09121e+01 5.36071e+01 -9.08423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43407e+04 -1.52126e+04 -1.25152e+05 3.10705e+04 -9.40812e+04 Temperature Pressure (bar) Constr. rmsd 2.97205e+02 -8.56641e+00 1.86020e-04 DD step 10227999 load imb.: force 20.4% Step Time Lambda 10228000 204560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03186e+03 1.20531e+04 3.53714e+01 4.00328e+01 -9.09290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42600e+04 -1.52248e+04 -1.25253e+05 3.16460e+04 -9.36075e+04 Temperature Pressure (bar) Constr. rmsd 3.02709e+02 4.18414e+00 1.95783e-04 DD step 10228499 load imb.: force 19.2% Step Time Lambda 10228500 204570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04994e+03 1.25626e+04 3.96348e+01 4.15004e+01 -9.04785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56117e+04 -1.53593e+04 -1.25756e+05 3.15326e+04 -9.42232e+04 Temperature Pressure (bar) Constr. rmsd 3.01625e+02 3.21760e+01 2.02896e-04 DD step 10228999 load imb.: force 20.1% Step Time Lambda 10229000 204580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23774e+03 1.25346e+04 1.97116e+01 4.38192e+01 -9.06785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54182e+04 -1.54923e+04 -1.25753e+05 3.16367e+04 -9.41165e+04 Temperature Pressure (bar) Constr. rmsd 3.02621e+02 9.89360e+00 1.92445e-04 DD step 10229499 load imb.: force 19.2% Step Time Lambda 10229500 204590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17590e+03 1.23743e+04 2.75454e+01 6.17444e+01 -9.15783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46997e+04 -1.54296e+04 -1.26068e+05 3.11606e+04 -9.49075e+04 Temperature Pressure (bar) Constr. rmsd 2.98066e+02 -5.82573e+00 1.86100e-04 DD step 10229999 load imb.: force 22.8% Step Time Lambda 10230000 204600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04950e+03 1.22989e+04 3.89641e+01 5.20660e+01 -9.11568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47685e+04 -1.53591e+04 -1.25845e+05 3.12554e+04 -9.45896e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 -4.82116e+01 2.02035e-04 DD step 10230499 load imb.: force 20.6% Step Time Lambda 10230500 204610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21575e+03 1.24575e+04 2.79586e+01 5.47434e+01 -9.13053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55978e+04 -1.53455e+04 -1.26493e+05 3.12635e+04 -9.52292e+04 Temperature Pressure (bar) Constr. rmsd 2.99050e+02 -6.49846e+00 1.97090e-04 DD step 10230999 load imb.: force 24.2% Step Time Lambda 10231000 204620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13927e+03 1.22528e+04 5.08475e+01 6.24745e+01 -9.11194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46493e+04 -1.52329e+04 -1.25496e+05 3.07396e+04 -9.47566e+04 Temperature Pressure (bar) Constr. rmsd 2.94039e+02 2.81041e+01 1.87757e-04 DD step 10231499 load imb.: force 18.0% Step Time Lambda 10231500 204630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09471e+03 1.22215e+04 3.29932e+01 3.61124e+01 -9.11753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43814e+04 -1.51664e+04 -1.25338e+05 3.14973e+04 -9.38405e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 -4.14889e+01 1.93780e-04 DD step 10231999 load imb.: force 27.2% Step Time Lambda 10232000 204640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25088e+03 1.24140e+04 3.87852e+01 5.97484e+01 -9.11065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50008e+04 -1.53474e+04 -1.25691e+05 3.15143e+04 -9.41770e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 4.56354e+01 2.03486e-04 DD step 10232499 load imb.: force 24.5% Step Time Lambda 10232500 204650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03865e+03 1.22855e+04 2.09485e+01 5.36483e+01 -9.07280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48302e+04 -1.52594e+04 -1.25419e+05 3.13544e+04 -9.40645e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 -2.77850e+01 1.98290e-04 DD step 10232999 load imb.: force 18.3% Step Time Lambda 10233000 204660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03118e+03 1.22474e+04 4.02382e+01 4.72490e+01 -9.09020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49393e+04 -1.53026e+04 -1.25778e+05 3.16148e+04 -9.41630e+04 Temperature Pressure (bar) Constr. rmsd 3.02411e+02 -4.95335e+01 1.91572e-04 DD step 10233499 load imb.: force 18.9% Step Time Lambda 10233500 204670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15020e+03 1.21213e+04 2.28410e+01 7.72396e+01 -9.10422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44839e+04 -1.53033e+04 -1.25458e+05 3.15999e+04 -9.38579e+04 Temperature Pressure (bar) Constr. rmsd 3.02269e+02 7.31407e+01 2.00916e-04 DD step 10233999 load imb.: force 18.4% Step Time Lambda 10234000 204680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11368e+03 1.24016e+04 3.10769e+01 7.38127e+01 -9.04942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50246e+04 -1.52420e+04 -1.25141e+05 3.13941e+04 -9.37465e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 6.45407e+01 1.87846e-04 DD step 10234499 load imb.: force 17.0% Step Time Lambda 10234500 204690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05739e+03 1.22050e+04 2.91848e+01 5.86063e+01 -9.11797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48709e+04 -1.52314e+04 -1.25932e+05 3.16751e+04 -9.42567e+04 Temperature Pressure (bar) Constr. rmsd 3.02987e+02 5.45060e+01 1.89776e-04 DD step 10234999 load imb.: force 18.4% Step Time Lambda 10235000 204700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14507e+03 1.25838e+04 3.92027e+01 6.09495e+01 -9.08819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52371e+04 -1.53341e+04 -1.25624e+05 3.18249e+04 -9.37992e+04 Temperature Pressure (bar) Constr. rmsd 3.04421e+02 3.86042e+01 1.90839e-04 DD step 10235499 load imb.: force 18.1% Step Time Lambda 10235500 204710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06747e+03 1.22276e+04 3.17725e+01 5.97602e+01 -9.10867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42268e+04 -1.51357e+04 -1.25063e+05 3.15292e+04 -9.35334e+04 Temperature Pressure (bar) Constr. rmsd 3.01592e+02 -1.66136e+01 1.94153e-04 DD step 10235999 load imb.: force 19.5% Step Time Lambda 10236000 204720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01389e+03 1.22073e+04 1.90675e+01 5.45307e+01 -9.04486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43588e+04 -1.50800e+04 -1.24593e+05 3.15574e+04 -9.30352e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 3.46387e+01 1.97695e-04 DD step 10236499 load imb.: force 24.1% Step Time Lambda 10236500 204730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88981e+03 1.22975e+04 3.38724e+01 7.56804e+01 -9.02424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49440e+04 -1.52605e+04 -1.25150e+05 3.12085e+04 -9.39415e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 4.48234e+01 1.85864e-04 DD step 10236999 load imb.: force 24.6% Step Time Lambda 10237000 204740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06454e+03 1.23688e+04 3.38258e+01 4.61138e+01 -9.13542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43912e+04 -1.51624e+04 -1.25395e+05 3.11882e+04 -9.42064e+04 Temperature Pressure (bar) Constr. rmsd 2.98330e+02 -6.90573e+01 2.02464e-04 DD step 10237499 load imb.: force 19.3% Step Time Lambda 10237500 204750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01899e+03 1.22679e+04 2.73257e+01 5.75930e+01 -9.09780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47102e+04 -1.53262e+04 -1.25643e+05 3.11028e+04 -9.45398e+04 Temperature Pressure (bar) Constr. rmsd 2.97513e+02 -1.82607e+00 1.83778e-04 DD step 10237999 load imb.: force 20.6% Step Time Lambda 10238000 204760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03194e+03 1.23648e+04 2.16796e+01 9.51398e+01 -9.09466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50430e+04 -1.52921e+04 -1.25768e+05 3.11514e+04 -9.46168e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 -7.97146e+01 1.92943e-04 DD step 10238499 load imb.: force 17.5% Step Time Lambda 10238500 204770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00595e+03 1.23195e+04 3.83385e+01 5.29349e+01 -9.07359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44888e+04 -1.51909e+04 -1.24999e+05 3.15330e+04 -9.34659e+04 Temperature Pressure (bar) Constr. rmsd 3.01628e+02 9.44324e-01 1.98117e-04 DD step 10238999 load imb.: force 18.9% Step Time Lambda 10239000 204780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94623e+03 1.23052e+04 4.40565e+01 6.63527e+01 -9.10939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44859e+04 -1.51937e+04 -1.25412e+05 3.10208e+04 -9.43908e+04 Temperature Pressure (bar) Constr. rmsd 2.96729e+02 8.73370e+01 1.92913e-04 DD step 10239499 load imb.: force 21.7% Step Time Lambda 10239500 204790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99078e+03 1.21767e+04 2.19592e+01 4.49083e+01 -9.09909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50685e+04 -1.51331e+04 -1.25958e+05 3.13576e+04 -9.46005e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 -1.03074e+01 1.99494e-04 DD step 10239999 load imb.: force 18.3% Step Time Lambda 10240000 204800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02946e+03 1.19885e+04 3.00886e+01 5.23699e+01 -9.06804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48422e+04 -1.51149e+04 -1.25537e+05 3.07855e+04 -9.47516e+04 Temperature Pressure (bar) Constr. rmsd 2.94479e+02 1.17830e+01 1.89101e-04 DD step 10240499 load imb.: force 20.3% Step Time Lambda 10240500 204810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08424e+03 1.25164e+04 3.32546e+01 5.64485e+01 -9.08663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57503e+04 -1.53579e+04 -1.26284e+05 3.11924e+04 -9.50917e+04 Temperature Pressure (bar) Constr. rmsd 2.98371e+02 1.65634e+01 2.01081e-04 DD step 10240999 load imb.: force 23.0% Step Time Lambda 10241000 204820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15195e+03 1.22464e+04 3.27036e+01 4.80730e+01 -9.10653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51369e+04 -1.52520e+04 -1.25975e+05 3.12684e+04 -9.47068e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 2.27966e+01 1.98031e-04 DD step 10241499 load imb.: force 23.6% Step Time Lambda 10241500 204830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12806e+03 1.22771e+04 4.12589e+01 5.83172e+01 -9.14937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46691e+04 -1.52022e+04 -1.25860e+05 3.13152e+04 -9.45450e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 3.90115e+01 2.04750e-04 DD step 10241999 load imb.: force 19.9% Step Time Lambda 10242000 204840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01571e+03 1.24719e+04 3.70551e+01 4.84984e+01 -9.12610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56565e+04 -1.52471e+04 -1.26591e+05 3.17822e+04 -9.48093e+04 Temperature Pressure (bar) Constr. rmsd 3.04012e+02 2.27954e+01 1.89026e-04 DD step 10242499 load imb.: force 18.7% Step Time Lambda 10242500 204850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09290e+03 1.21589e+04 1.88257e+01 7.87935e+01 -9.07627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49232e+04 -1.52395e+04 -1.25576e+05 3.15170e+04 -9.40590e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 4.97781e+01 1.91492e-04 DD step 10242999 load imb.: force 21.4% Step Time Lambda 10243000 204860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03586e+03 1.24131e+04 4.45882e+01 4.74601e+01 -9.12149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47290e+04 -1.52691e+04 -1.25672e+05 3.14733e+04 -9.41987e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 1.32725e+02 1.96394e-04 DD step 10243499 load imb.: force 19.0% Step Time Lambda 10243500 204870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11704e+03 1.24491e+04 3.16138e+01 4.68143e+01 -9.12167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58351e+04 -1.55348e+04 -1.26942e+05 3.15708e+04 -9.53712e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 -7.30595e+00 2.07178e-04 DD step 10243999 load imb.: force 16.9% Step Time Lambda 10244000 204880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21003e+03 1.23188e+04 3.25380e+01 5.43003e+01 -9.06307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53362e+04 -1.53522e+04 -1.25703e+05 3.16689e+04 -9.40345e+04 Temperature Pressure (bar) Constr. rmsd 3.02928e+02 9.57613e+01 1.98912e-04 DD step 10244499 load imb.: force 17.1% Step Time Lambda 10244500 204890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07761e+03 1.22564e+04 2.90586e+01 6.71496e+01 -9.10507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49823e+04 -1.52124e+04 -1.25815e+05 3.15931e+04 -9.42222e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 -1.65462e+01 1.98025e-04 DD step 10244999 load imb.: force 19.9% Step Time Lambda 10245000 204900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06135e+03 1.22610e+04 3.46928e+01 8.16877e+01 -9.18614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44586e+04 -1.51003e+04 -1.25982e+05 3.10273e+04 -9.49544e+04 Temperature Pressure (bar) Constr. rmsd 2.96791e+02 -3.54531e+01 2.02614e-04 DD step 10245499 load imb.: force 19.0% Step Time Lambda 10245500 204910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16137e+03 1.24004e+04 3.36966e+01 5.52899e+01 -9.16619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50942e+04 -1.54077e+04 -1.26513e+05 3.10352e+04 -9.54778e+04 Temperature Pressure (bar) Constr. rmsd 2.96867e+02 4.89549e+01 1.91871e-04 DD step 10245999 load imb.: force 21.2% Step Time Lambda 10246000 204920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19614e+03 1.21178e+04 3.84190e+01 6.16243e+01 -9.10995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46192e+04 -1.51500e+04 -1.25455e+05 3.13696e+04 -9.40851e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 1.89389e+01 2.00219e-04 DD step 10246499 load imb.: force 18.9% Step Time Lambda 10246500 204930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15895e+03 1.23926e+04 3.48584e+01 5.30183e+01 -9.12763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52807e+04 -1.53440e+04 -1.26262e+05 3.13268e+04 -9.49347e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 -1.36959e+01 1.98476e-04 DD step 10246999 load imb.: force 20.0% Step Time Lambda 10247000 204940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17901e+03 1.22309e+04 4.70812e+01 4.51052e+01 -9.13289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47515e+04 -1.52539e+04 -1.25832e+05 3.12660e+04 -9.45660e+04 Temperature Pressure (bar) Constr. rmsd 2.99075e+02 -1.85017e+00 1.88146e-04 DD step 10247499 load imb.: force 20.2% Step Time Lambda 10247500 204950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95272e+03 1.23037e+04 3.82948e+01 6.81469e+01 -9.04194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49006e+04 -1.52476e+04 -1.25205e+05 3.11973e+04 -9.40074e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 6.95244e+01 1.92555e-04 DD step 10247999 load imb.: force 18.0% Step Time Lambda 10248000 204960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06060e+03 1.21111e+04 2.66332e+01 6.54406e+01 -9.14463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42226e+04 -1.51235e+04 -1.25529e+05 3.06437e+04 -9.48849e+04 Temperature Pressure (bar) Constr. rmsd 2.93122e+02 6.36353e+00 1.91129e-04 DD step 10248499 load imb.: force 18.0% Step Time Lambda 10248500 204970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82289e+03 1.22898e+04 1.72900e+01 8.49918e+01 -9.09681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47349e+04 -1.52746e+04 -1.25763e+05 3.15062e+04 -9.42564e+04 Temperature Pressure (bar) Constr. rmsd 3.01372e+02 9.16316e+00 1.97159e-04 DD step 10248999 load imb.: force 19.2% Step Time Lambda 10249000 204980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14177e+03 1.22372e+04 3.26349e+01 5.58582e+01 -9.08979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53343e+04 -1.54741e+04 -1.26239e+05 3.17484e+04 -9.44904e+04 Temperature Pressure (bar) Constr. rmsd 3.03689e+02 8.95308e+01 2.08220e-04 DD step 10249499 load imb.: force 20.4% Step Time Lambda 10249500 204990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03655e+03 1.22526e+04 5.44702e+01 7.86994e+01 -9.12230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44555e+04 -1.51939e+04 -1.25450e+05 3.12513e+04 -9.41988e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 -4.38856e+01 1.86805e-04 DD step 10249999 load imb.: force 19.3% Step Time Lambda 10250000 205000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05007e+03 1.21423e+04 2.67745e+01 5.31134e+01 -9.15094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45643e+04 -1.52762e+04 -1.26078e+05 3.11501e+04 -9.49275e+04 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 -1.18419e+02 2.02361e-04 DD step 10250499 load imb.: force 23.1% Step Time Lambda 10250500 205010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21095e+03 1.21673e+04 2.40784e+01 7.00812e+01 -9.16053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45655e+04 -1.53342e+04 -1.26033e+05 3.06523e+04 -9.53804e+04 Temperature Pressure (bar) Constr. rmsd 2.93204e+02 -2.42599e-01 1.85121e-04 DD step 10250999 load imb.: force 17.1% Step Time Lambda 10251000 205020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88320e+03 1.21228e+04 3.97438e+01 7.93134e+01 -9.08321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43639e+04 -1.51684e+04 -1.25239e+05 3.15957e+04 -9.36437e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 -8.34274e+00 1.90491e-04 DD step 10251499 load imb.: force 21.3% Step Time Lambda 10251500 205030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93482e+03 1.21496e+04 2.78462e+01 5.99712e+01 -9.12413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42703e+04 -1.50740e+04 -1.25413e+05 3.14157e+04 -9.39976e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 8.27712e+01 1.88819e-04 DD step 10251999 load imb.: force 17.3% Step Time Lambda 10252000 205040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15517e+03 1.23235e+04 3.48505e+01 6.23195e+01 -9.16218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52140e+04 -1.53861e+04 -1.26646e+05 3.10668e+04 -9.55792e+04 Temperature Pressure (bar) Constr. rmsd 2.97169e+02 -1.18325e+02 1.88571e-04 DD step 10252499 load imb.: force 21.5% Step Time Lambda 10252500 205050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06953e+03 1.22016e+04 2.98892e+01 5.32965e+01 -9.08839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46965e+04 -1.52206e+04 -1.25447e+05 3.11895e+04 -9.42572e+04 Temperature Pressure (bar) Constr. rmsd 2.98343e+02 1.99759e+01 1.96697e-04 DD step 10252999 load imb.: force 18.9% Step Time Lambda 10253000 205060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07143e+03 1.22352e+04 4.39206e+01 6.27362e+01 -9.17094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49917e+04 -1.52096e+04 -1.26497e+05 3.16580e+04 -9.48394e+04 Temperature Pressure (bar) Constr. rmsd 3.02824e+02 2.87043e+01 1.90429e-04 DD step 10253499 load imb.: force 18.3% Step Time Lambda 10253500 205070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03934e+03 1.23563e+04 3.56311e+01 6.38953e+01 -9.07992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50514e+04 -1.53778e+04 -1.25733e+05 3.16838e+04 -9.40493e+04 Temperature Pressure (bar) Constr. rmsd 3.03071e+02 1.01412e+02 2.04683e-04 DD step 10253999 load imb.: force 20.7% Step Time Lambda 10254000 205080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92859e+03 1.20587e+04 3.28791e+01 5.54680e+01 -9.11431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43678e+04 -1.52334e+04 -1.25669e+05 3.16628e+04 -9.40058e+04 Temperature Pressure (bar) Constr. rmsd 3.02870e+02 7.95728e+01 2.08846e-04 DD step 10254499 load imb.: force 18.9% Step Time Lambda 10254500 205090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97464e+03 1.22418e+04 1.61687e+01 5.16954e+01 -9.15983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49638e+04 -1.53121e+04 -1.26590e+05 3.13374e+04 -9.52524e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 -1.20637e+01 2.11974e-04 DD step 10254999 load imb.: force 19.3% Step Time Lambda 10255000 205100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87262e+03 1.22654e+04 3.52818e+01 8.03687e+01 -9.12335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49183e+04 -1.51838e+04 -1.26082e+05 3.16260e+04 -9.44559e+04 Temperature Pressure (bar) Constr. rmsd 3.02518e+02 -6.54867e+01 1.90941e-04 DD step 10255499 load imb.: force 19.2% Step Time Lambda 10255500 205110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26316e+03 1.23087e+04 3.75033e+01 5.77237e+01 -9.20275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44921e+04 -1.52987e+04 -1.26151e+05 3.12680e+04 -9.48832e+04 Temperature Pressure (bar) Constr. rmsd 2.99094e+02 -6.86511e+01 2.01983e-04 DD step 10255999 load imb.: force 18.9% Step Time Lambda 10256000 205120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03493e+03 1.22408e+04 2.14385e+01 7.21816e+01 -9.14068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42165e+04 -1.52778e+04 -1.25532e+05 3.18061e+04 -9.37256e+04 Temperature Pressure (bar) Constr. rmsd 3.04241e+02 2.58900e+01 2.00287e-04 DD step 10256499 load imb.: force 19.3% Step Time Lambda 10256500 205130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01473e+03 1.23702e+04 2.45468e+01 6.17498e+01 -9.07779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50433e+04 -1.52821e+04 -1.25632e+05 3.13817e+04 -9.42502e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 2.60597e+00 1.99319e-04 DD step 10256999 load imb.: force 21.9% Step Time Lambda 10257000 205140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92804e+03 1.25881e+04 1.66156e+01 6.51317e+01 -9.06772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54183e+04 -1.53420e+04 -1.25840e+05 3.14323e+04 -9.44073e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 -5.83913e+01 1.96079e-04 DD step 10257499 load imb.: force 18.6% Step Time Lambda 10257500 205150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24730e+03 1.23767e+04 1.15559e+01 6.63909e+01 -9.08067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51502e+04 -1.54520e+04 -1.25707e+05 3.16888e+04 -9.40181e+04 Temperature Pressure (bar) Constr. rmsd 3.03118e+02 5.61834e+01 1.93721e-04 DD step 10257999 load imb.: force 19.9% Step Time Lambda 10258000 205160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95951e+03 1.24164e+04 2.88065e+01 5.03364e+01 -9.04745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55720e+04 -1.54641e+04 -1.26056e+05 3.13075e+04 -9.47481e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 1.20247e+01 1.91308e-04 DD step 10258499 load imb.: force 17.6% Step Time Lambda 10258500 205170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23057e+03 1.21601e+04 2.79162e+01 4.49706e+01 -9.08734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50796e+04 -1.52914e+04 -1.25781e+05 3.13546e+04 -9.44263e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 2.81216e+01 1.86834e-04 DD step 10258999 load imb.: force 19.1% Step Time Lambda 10259000 205180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11916e+03 1.23901e+04 2.12055e+01 7.22620e+01 -9.18470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46834e+04 -1.52946e+04 -1.26222e+05 3.09403e+04 -9.52819e+04 Temperature Pressure (bar) Constr. rmsd 2.95959e+02 -1.48780e+01 1.80549e-04 DD step 10259499 load imb.: force 20.5% Step Time Lambda 10259500 205190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27091e+03 1.23892e+04 3.38855e+01 5.76203e+01 -9.12530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47064e+04 -1.52491e+04 -1.25457e+05 3.12370e+04 -9.42199e+04 Temperature Pressure (bar) Constr. rmsd 2.98797e+02 -1.71970e+01 1.90254e-04 DD step 10259999 load imb.: force 20.4% Step Time Lambda 10260000 205200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20656e+03 1.24365e+04 2.84901e+01 6.32724e+01 -9.10205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45192e+04 -1.52170e+04 -1.25022e+05 3.13888e+04 -9.36331e+04 Temperature Pressure (bar) Constr. rmsd 3.00250e+02 -5.97795e+01 2.32399e-04 DD step 10260499 load imb.: force 19.9% Step Time Lambda 10260500 205210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20034e+03 1.22898e+04 3.80369e+01 5.00595e+01 -9.10714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51274e+04 -1.53116e+04 -1.25932e+05 3.16855e+04 -9.42466e+04 Temperature Pressure (bar) Constr. rmsd 3.03088e+02 -6.09171e+01 1.99981e-04 DD step 10260999 load imb.: force 19.5% Step Time Lambda 10261000 205220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06275e+03 1.23034e+04 2.97800e+01 7.43679e+01 -9.12717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49804e+04 -1.52409e+04 -1.26023e+05 3.14929e+04 -9.45298e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 4.13504e+01 1.89010e-04 DD step 10261499 load imb.: force 19.8% Step Time Lambda 10261500 205230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21630e+03 1.19541e+04 3.83031e+01 5.23145e+01 -9.12378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46327e+04 -1.53213e+04 -1.25931e+05 3.14987e+04 -9.44321e+04 Temperature Pressure (bar) Constr. rmsd 3.01301e+02 2.72573e+01 2.02015e-04 DD step 10261999 load imb.: force 18.6% Step Time Lambda 10262000 205240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03690e+03 1.24529e+04 4.34529e+01 5.17385e+01 -9.14046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49453e+04 -1.55134e+04 -1.26278e+05 3.13867e+04 -9.48916e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 2.60891e+00 2.00197e-04 DD step 10262499 load imb.: force 23.1% Step Time Lambda 10262500 205250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09931e+03 1.22838e+04 3.97420e+01 7.03277e+01 -9.10545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47423e+04 -1.51996e+04 -1.25503e+05 3.11339e+04 -9.43693e+04 Temperature Pressure (bar) Constr. rmsd 2.97811e+02 2.30358e+01 1.92456e-04 DD step 10262999 load imb.: force 22.1% Step Time Lambda 10263000 205260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93272e+03 1.22895e+04 2.35571e+01 6.15786e+01 -9.06701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48011e+04 -1.52092e+04 -1.25373e+05 3.10112e+04 -9.43618e+04 Temperature Pressure (bar) Constr. rmsd 2.96637e+02 -6.04475e+01 1.94115e-04 DD step 10263499 load imb.: force 18.2% Step Time Lambda 10263500 205270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17702e+03 1.22729e+04 3.17559e+01 6.63355e+01 -9.13644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47530e+04 -1.53708e+04 -1.25940e+05 3.16815e+04 -9.42586e+04 Temperature Pressure (bar) Constr. rmsd 3.03049e+02 -1.15753e+01 1.94411e-04 DD step 10263999 load imb.: force 19.5% Step Time Lambda 10264000 205280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87325e+03 1.22366e+04 3.25799e+01 6.90378e+01 -9.12329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45033e+04 -1.51260e+04 -1.25651e+05 3.17748e+04 -9.38759e+04 Temperature Pressure (bar) Constr. rmsd 3.03941e+02 -3.25725e+01 2.02944e-04 DD step 10264499 load imb.: force 20.5% Step Time Lambda 10264500 205290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97188e+03 1.25331e+04 2.44351e+01 4.49129e+01 -9.12627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49383e+04 -1.52764e+04 -1.25903e+05 3.14526e+04 -9.44504e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 -5.71201e+01 1.95503e-04 DD step 10264999 load imb.: force 18.0% Step Time Lambda 10265000 205300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08441e+03 1.23506e+04 1.85771e+01 6.75306e+01 -9.10980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51783e+04 -1.52976e+04 -1.26053e+05 3.14871e+04 -9.45657e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 5.12144e+01 2.16507e-04 DD step 10265499 load imb.: force 22.6% Step Time Lambda 10265500 205310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18491e+03 1.24391e+04 2.30807e+01 7.31896e+01 -9.09475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43592e+04 -1.51830e+04 -1.24769e+05 3.16354e+04 -9.31340e+04 Temperature Pressure (bar) Constr. rmsd 3.02608e+02 -3.47549e+01 1.89157e-04 DD step 10265999 load imb.: force 22.2% Step Time Lambda 10266000 205320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24008e+03 1.22208e+04 5.48989e+01 7.93840e+01 -9.09758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49947e+04 -1.53839e+04 -1.25759e+05 3.10457e+04 -9.47137e+04 Temperature Pressure (bar) Constr. rmsd 2.96967e+02 -7.20546e+01 1.96906e-04 DD step 10266499 load imb.: force 25.5% Step Time Lambda 10266500 205330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19745e+03 1.25511e+04 3.44672e+01 7.57607e+01 -9.10421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50922e+04 -1.54507e+04 -1.25726e+05 3.15045e+04 -9.42217e+04 Temperature Pressure (bar) Constr. rmsd 3.01356e+02 2.13524e+01 1.92917e-04 DD step 10266999 load imb.: force 22.7% Step Time Lambda 10267000 205340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21753e+03 1.23954e+04 3.60323e+01 6.16961e+01 -9.12130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54274e+04 -1.53321e+04 -1.26262e+05 3.17290e+04 -9.45327e+04 Temperature Pressure (bar) Constr. rmsd 3.03504e+02 2.51636e+01 2.05871e-04 DD step 10267499 load imb.: force 19.4% Step Time Lambda 10267500 205350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08071e+03 1.23513e+04 2.56650e+01 6.25551e+01 -9.11338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47398e+04 -1.53158e+04 -1.25669e+05 3.17208e+04 -9.39484e+04 Temperature Pressure (bar) Constr. rmsd 3.03425e+02 2.65245e+01 1.93320e-04 DD step 10267999 load imb.: force 18.9% Step Time Lambda 10268000 205360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19882e+03 1.20641e+04 2.76688e+01 5.37116e+01 -9.10693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44841e+04 -1.52107e+04 -1.25420e+05 3.14871e+04 -9.39327e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 1.04811e+02 2.01404e-04 DD step 10268499 load imb.: force 19.6% Step Time Lambda 10268500 205370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03176e+03 1.23186e+04 1.21621e+01 6.66843e+01 -9.10717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48233e+04 -1.52940e+04 -1.25760e+05 3.15604e+04 -9.41995e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 -1.04444e+02 2.00038e-04 DD step 10268999 load imb.: force 18.2% Step Time Lambda 10269000 205380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25382e+03 1.23936e+04 2.62756e+01 4.51545e+01 -9.12562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47523e+04 -1.53639e+04 -1.25654e+05 3.11860e+04 -9.44675e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 3.00405e+01 1.92902e-04 DD step 10269499 load imb.: force 16.6% Step Time Lambda 10269500 205390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24400e+03 1.22795e+04 1.78273e+01 9.04978e+01 -9.09642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45409e+04 -1.53090e+04 -1.25182e+05 3.15842e+04 -9.35981e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 7.61477e+01 1.87857e-04 DD step 10269999 load imb.: force 18.9% Step Time Lambda 10270000 205400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21766e+03 1.23493e+04 3.50195e+01 5.96031e+01 -9.17075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47616e+04 -1.52995e+04 -1.26107e+05 3.14363e+04 -9.46707e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 -7.84028e+00 1.85766e-04 DD step 10270499 load imb.: force 18.1% Step Time Lambda 10270500 205410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12565e+03 1.22523e+04 2.35622e+01 5.42574e+01 -9.09126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53841e+04 -1.52180e+04 -1.26059e+05 3.14810e+04 -9.45778e+04 Temperature Pressure (bar) Constr. rmsd 3.01131e+02 5.15715e+01 2.15280e-04 DD step 10270999 load imb.: force 19.7% Step Time Lambda 10271000 205420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31062e+03 1.21481e+04 3.51109e+01 4.10770e+01 -9.13957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.53080e+04 -1.25892e+05 3.13903e+04 -9.45016e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 -8.13096e+00 1.89351e-04 DD step 10271499 load imb.: force 20.9% Step Time Lambda 10271500 205430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98165e+03 1.22576e+04 2.55763e+01 7.40816e+01 -9.07206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45275e+04 -1.53181e+04 -1.25227e+05 3.11995e+04 -9.40278e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 -3.89165e+01 1.96919e-04 DD step 10271999 load imb.: force 19.5% Step Time Lambda 10272000 205440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12149e+03 1.22666e+04 4.13134e+01 6.70179e+01 -9.10844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43075e+04 -1.52128e+04 -1.25108e+05 3.17894e+04 -9.33188e+04 Temperature Pressure (bar) Constr. rmsd 3.04082e+02 5.28060e+01 2.16671e-04 DD step 10272499 load imb.: force 20.4% Step Time Lambda 10272500 205450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21148e+03 1.22304e+04 4.16213e+01 6.78739e+01 -9.07737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47849e+04 -1.53782e+04 -1.25385e+05 3.13521e+04 -9.40334e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 1.73910e+01 1.98246e-04 DD step 10272999 load imb.: force 20.5% Step Time Lambda 10273000 205460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91791e+03 1.24547e+04 3.91311e+01 4.85220e+01 -9.09678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49398e+04 -1.53997e+04 -1.25847e+05 3.14731e+04 -9.43739e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 -8.44629e-01 1.96200e-04 DD step 10273499 load imb.: force 19.4% Step Time Lambda 10273500 205470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93683e+03 1.24001e+04 1.65872e+01 5.63155e+01 -9.08315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48160e+04 -1.52454e+04 -1.25483e+05 3.11860e+04 -9.42971e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 8.18873e+01 1.97176e-04 DD step 10273999 load imb.: force 22.8% Step Time Lambda 10274000 205480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01942e+03 1.24291e+04 3.59604e+01 6.26466e+01 -9.11141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51265e+04 -1.53293e+04 -1.26023e+05 3.10156e+04 -9.50073e+04 Temperature Pressure (bar) Constr. rmsd 2.96679e+02 1.81409e+01 1.96013e-04 DD step 10274499 load imb.: force 19.5% Step Time Lambda 10274500 205490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00731e+03 1.22508e+04 2.74400e+01 5.49601e+01 -9.10388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49158e+04 -1.52540e+04 -1.25868e+05 3.12688e+04 -9.45993e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 1.21485e+02 2.02734e-04 DD step 10274999 load imb.: force 18.9% Step Time Lambda 10275000 205500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29136e+03 1.23856e+04 2.87093e+01 6.32050e+01 -9.13892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51161e+04 -1.53789e+04 -1.26115e+05 3.12822e+04 -9.48331e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 6.39107e+01 1.98582e-04 DD step 10275499 load imb.: force 19.7% Step Time Lambda 10275500 205510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02338e+03 1.24587e+04 3.64473e+01 6.37507e+01 -9.08443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54792e+04 -1.53363e+04 -1.26077e+05 3.12578e+04 -9.48196e+04 Temperature Pressure (bar) Constr. rmsd 2.98996e+02 1.20056e+02 1.95829e-04 DD step 10275999 load imb.: force 25.7% Step Time Lambda 10276000 205520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17738e+03 1.23592e+04 1.70472e+01 6.95662e+01 -9.11921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50319e+04 -1.52642e+04 -1.25865e+05 3.13926e+04 -9.44724e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 1.19285e+01 1.96897e-04 DD step 10276499 load imb.: force 20.7% Step Time Lambda 10276500 205530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14842e+03 1.22542e+04 3.11368e+01 5.19656e+01 -9.07684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49804e+04 -1.53264e+04 -1.25590e+05 3.14448e+04 -9.41448e+04 Temperature Pressure (bar) Constr. rmsd 3.00784e+02 -1.33431e+01 2.03617e-04 DD step 10276999 load imb.: force 20.7% Step Time Lambda 10277000 205540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28726e+03 1.22592e+04 4.41070e+01 4.66132e+01 -9.10373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48375e+04 -1.54077e+04 -1.25645e+05 3.15433e+04 -9.41019e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 -9.06914e+00 1.97460e-04 DD step 10277499 load imb.: force 22.8% Step Time Lambda 10277500 205550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97461e+03 1.22269e+04 2.09263e+01 5.55215e+01 -9.12013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43947e+04 -1.53265e+04 -1.25645e+05 3.11915e+04 -9.44530e+04 Temperature Pressure (bar) Constr. rmsd 2.98362e+02 7.23433e+00 1.96736e-04 DD step 10277999 load imb.: force 18.0% Step Time Lambda 10278000 205560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01893e+03 1.22036e+04 6.71333e+01 5.48433e+01 -9.13913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47951e+04 -1.53946e+04 -1.26236e+05 3.15742e+04 -9.46622e+04 Temperature Pressure (bar) Constr. rmsd 3.02023e+02 -8.23578e+00 1.96645e-04 DD step 10278499 load imb.: force 18.1% Step Time Lambda 10278500 205570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08930e+03 1.21068e+04 3.54919e+01 7.08449e+01 -9.11449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42873e+04 -1.52053e+04 -1.25335e+05 3.14249e+04 -9.39101e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 -4.33468e+01 2.03042e-04 DD step 10278999 load imb.: force 22.6% Step Time Lambda 10279000 205580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21625e+03 1.20725e+04 2.96362e+01 5.92241e+01 -9.19762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46295e+04 -1.53869e+04 -1.26615e+05 3.13200e+04 -9.52950e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 -1.70670e+00 1.93397e-04 DD step 10279499 load imb.: force 17.5% Step Time Lambda 10279500 205590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05166e+03 1.21770e+04 2.03461e+01 5.36595e+01 -9.10749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45754e+04 -1.52584e+04 -1.25606e+05 3.11972e+04 -9.44089e+04 Temperature Pressure (bar) Constr. rmsd 2.98417e+02 -6.15730e+00 1.90672e-04 DD step 10279999 load imb.: force 19.4% Step Time Lambda 10280000 205600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04359e+03 1.22204e+04 2.67186e+01 7.90913e+01 -9.05269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49377e+04 -1.51903e+04 -1.25285e+05 3.14615e+04 -9.38237e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 1.88159e+01 2.03394e-04 DD step 10280499 load imb.: force 16.5% Step Time Lambda 10280500 205610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14133e+03 1.23020e+04 4.54386e+01 5.79842e+01 -9.13507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52656e+04 -1.52883e+04 -1.26358e+05 3.11959e+04 -9.51620e+04 Temperature Pressure (bar) Constr. rmsd 2.98404e+02 -1.08796e+01 1.90643e-04 DD step 10280999 load imb.: force 20.6% Step Time Lambda 10281000 205620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16990e+03 1.23297e+04 3.06086e+01 7.23052e+01 -9.16644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46891e+04 -1.53626e+04 -1.26114e+05 3.13221e+04 -9.47915e+04 Temperature Pressure (bar) Constr. rmsd 2.99611e+02 1.76359e+01 1.96497e-04 DD step 10281499 load imb.: force 18.0% Step Time Lambda 10281500 205630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24240e+03 1.22558e+04 2.81730e+01 5.70885e+01 -9.11289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47031e+04 -1.53483e+04 -1.25597e+05 3.07050e+04 -9.48919e+04 Temperature Pressure (bar) Constr. rmsd 2.93708e+02 -4.86202e+01 1.86882e-04 DD step 10281999 load imb.: force 21.5% Step Time Lambda 10282000 205640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02106e+03 1.22369e+04 4.64351e+01 6.92199e+01 -9.06783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51578e+04 -1.53029e+04 -1.25766e+05 3.12372e+04 -9.45283e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 -1.43769e+01 1.90989e-04 DD step 10282499 load imb.: force 19.9% Step Time Lambda 10282500 205650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96566e+03 1.22387e+04 2.65719e+01 6.29061e+01 -9.06584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53336e+04 -1.52638e+04 -1.25962e+05 3.10890e+04 -9.48730e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 1.22694e+01 2.02766e-04 DD step 10282999 load imb.: force 20.6% Step Time Lambda 10283000 205660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88875e+03 1.21903e+04 2.62328e+01 7.42715e+01 -9.15493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49415e+04 -1.50966e+04 -1.26408e+05 3.14686e+04 -9.49393e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 3.42010e+00 1.98746e-04 DD step 10283499 load imb.: force 16.8% Step Time Lambda 10283500 205670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12083e+03 1.21737e+04 3.57936e+01 7.30993e+01 -9.16359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53259e+04 -1.53332e+04 -1.26892e+05 3.16393e+04 -9.52523e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 -5.69866e+01 1.97708e-04 DD step 10283999 load imb.: force 18.8% Step Time Lambda 10284000 205680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09544e+03 1.21964e+04 3.29162e+01 6.03726e+01 -9.12160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50755e+04 -1.53362e+04 -1.26243e+05 3.09720e+04 -9.52706e+04 Temperature Pressure (bar) Constr. rmsd 2.96262e+02 4.49237e+00 1.96809e-04 DD step 10284499 load imb.: force 17.4% Step Time Lambda 10284500 205690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17293e+03 1.24956e+04 3.02842e+01 4.70472e+01 -9.18202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44264e+04 -1.52963e+04 -1.25797e+05 3.16532e+04 -9.41438e+04 Temperature Pressure (bar) Constr. rmsd 3.02779e+02 -9.36251e+01 1.97302e-04 DD step 10284999 load imb.: force 18.6% Step Time Lambda 10285000 205700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16591e+03 1.23421e+04 4.45722e+01 5.74989e+01 -9.14637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43670e+04 -1.52639e+04 -1.25484e+05 3.12956e+04 -9.41888e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 2.32391e+01 2.00972e-04 DD step 10285499 load imb.: force 21.9% Step Time Lambda 10285500 205710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97367e+03 1.22792e+04 3.15189e+01 5.65057e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48805e+04 -1.52514e+04 -1.25896e+05 3.10969e+04 -9.47994e+04 Temperature Pressure (bar) Constr. rmsd 2.97457e+02 -1.25327e+02 1.95029e-04 DD step 10285999 load imb.: force 17.7% Step Time Lambda 10286000 205720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11227e+03 1.22725e+04 1.70630e+01 6.42233e+01 -9.13167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48983e+04 -1.51745e+04 -1.25923e+05 3.17973e+04 -9.41261e+04 Temperature Pressure (bar) Constr. rmsd 3.04157e+02 2.61574e+01 1.97661e-04 DD step 10286499 load imb.: force 19.7% Step Time Lambda 10286500 205730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94579e+03 1.20326e+04 2.70714e+01 4.47618e+01 -9.14355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48764e+04 -1.52042e+04 -1.26466e+05 3.16466e+04 -9.48193e+04 Temperature Pressure (bar) Constr. rmsd 3.02715e+02 1.25465e+01 2.01360e-04 DD step 10286999 load imb.: force 22.5% Step Time Lambda 10287000 205740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19843e+03 1.22694e+04 2.87842e+01 4.80658e+01 -9.18567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48598e+04 -1.51817e+04 -1.26354e+05 3.18812e+04 -9.44724e+04 Temperature Pressure (bar) Constr. rmsd 3.04959e+02 3.85363e+01 2.06982e-04 DD step 10287499 load imb.: force 18.5% Step Time Lambda 10287500 205750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93623e+03 1.23127e+04 5.40935e+01 6.44873e+01 -9.13662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51237e+04 -1.52455e+04 -1.26368e+05 3.15957e+04 -9.47722e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 1.13789e-02 2.00106e-04 DD step 10287999 load imb.: force 18.7% Step Time Lambda 10288000 205760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03423e+03 1.24106e+04 3.11799e+01 4.69672e+01 -9.10075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52851e+04 -1.53000e+04 -1.26070e+05 3.14107e+04 -9.46589e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 3.71520e+01 1.94077e-04 DD step 10288499 load imb.: force 19.1% Step Time Lambda 10288500 205770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94743e+03 1.22602e+04 2.66121e+01 5.67522e+01 -9.14251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48330e+04 -1.52959e+04 -1.26263e+05 3.12457e+04 -9.50174e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 -1.39765e+02 1.92694e-04 DD step 10288999 load imb.: force 21.1% Step Time Lambda 10289000 205780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18038e+03 1.22458e+04 3.03391e+01 5.28327e+01 -9.11032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45916e+04 -1.54205e+04 -1.25606e+05 3.08202e+04 -9.47858e+04 Temperature Pressure (bar) Constr. rmsd 2.94811e+02 6.84104e+01 1.94928e-04 DD step 10289499 load imb.: force 20.3% Step Time Lambda 10289500 205790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09584e+03 1.22746e+04 5.15106e+01 6.27756e+01 -9.04454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55306e+04 -1.54015e+04 -1.25893e+05 3.17495e+04 -9.41432e+04 Temperature Pressure (bar) Constr. rmsd 3.03700e+02 7.97536e+01 1.95721e-04 DD step 10289999 load imb.: force 19.7% Step Time Lambda 10290000 205800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13531e+03 1.22066e+04 4.05174e+01 8.06361e+01 -9.09801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50091e+04 -1.52385e+04 -1.25765e+05 3.10408e+04 -9.47238e+04 Temperature Pressure (bar) Constr. rmsd 2.96921e+02 5.95594e+01 1.96026e-04 DD step 10290499 load imb.: force 21.8% Step Time Lambda 10290500 205810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18414e+03 1.24867e+04 2.45489e+01 4.70371e+01 -9.14358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49733e+04 -1.52946e+04 -1.25961e+05 3.13609e+04 -9.46003e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 3.46286e+01 1.94401e-04 DD step 10290999 load imb.: force 19.1% Step Time Lambda 10291000 205820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16515e+03 1.23409e+04 4.02160e+01 5.54602e+01 -9.08286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51208e+04 -1.53495e+04 -1.25697e+05 3.13095e+04 -9.43878e+04 Temperature Pressure (bar) Constr. rmsd 2.99491e+02 -3.57425e+00 2.02454e-04 DD step 10291499 load imb.: force 18.3% Step Time Lambda 10291500 205830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00678e+03 1.22116e+04 3.05403e+01 6.73612e+01 -9.09649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49299e+04 -1.51648e+04 -1.25743e+05 3.12019e+04 -9.45415e+04 Temperature Pressure (bar) Constr. rmsd 2.98461e+02 3.49899e+01 1.81778e-04 DD step 10291999 load imb.: force 17.4% Step Time Lambda 10292000 205840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97843e+03 1.25335e+04 3.22930e+01 6.92289e+01 -9.06162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51261e+04 -1.52560e+04 -1.25385e+05 3.16984e+04 -9.36865e+04 Temperature Pressure (bar) Constr. rmsd 3.03210e+02 3.99271e+01 2.00042e-04 DD step 10292499 load imb.: force 24.2% Step Time Lambda 10292500 205850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01551e+03 1.22644e+04 3.42417e+01 6.40985e+01 -9.08580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41554e+04 -1.51874e+04 -1.24823e+05 3.18033e+04 -9.30192e+04 Temperature Pressure (bar) Constr. rmsd 3.04214e+02 1.50857e+01 1.89648e-04 DD step 10292999 load imb.: force 21.6% Step Time Lambda 10293000 205860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22968e+03 1.21775e+04 2.85744e+01 5.14462e+01 -9.09227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49099e+04 -1.52818e+04 -1.25627e+05 3.18378e+04 -9.37893e+04 Temperature Pressure (bar) Constr. rmsd 3.04545e+02 -2.62844e+00 2.07579e-04 DD step 10293499 load imb.: force 18.7% Step Time Lambda 10293500 205870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10897e+03 1.22667e+04 3.55236e+01 7.46454e+01 -9.16285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43525e+04 -1.52525e+04 -1.25748e+05 3.15071e+04 -9.42405e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 7.19860e+00 1.94388e-04 DD step 10293999 load imb.: force 18.9% Step Time Lambda 10294000 205880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15187e+03 1.22291e+04 5.81762e+01 6.97558e+01 -9.12367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45593e+04 -1.52629e+04 -1.25550e+05 3.18489e+04 -9.37011e+04 Temperature Pressure (bar) Constr. rmsd 3.04650e+02 -4.79684e+01 1.97733e-04 DD step 10294499 load imb.: force 20.6% Step Time Lambda 10294500 205890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94994e+03 1.20613e+04 2.66331e+01 5.97600e+01 -9.07652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43313e+04 -1.51563e+04 -1.25155e+05 3.14911e+04 -9.36640e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 9.02332e+01 2.01146e-04 DD step 10294999 load imb.: force 19.2% Step Time Lambda 10295000 205900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96661e+03 1.21503e+04 3.03009e+01 4.02266e+01 -9.09539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54199e+04 -1.52160e+04 -1.26402e+05 3.13999e+04 -9.50026e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 -4.70875e+00 2.03885e-04 DD step 10295499 load imb.: force 20.5% Step Time Lambda 10295500 205910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18229e+03 1.24670e+04 3.65678e+01 8.16695e+01 -9.13628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49280e+04 -1.53487e+04 -1.25872e+05 3.14087e+04 -9.44632e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 -5.42403e+01 1.87896e-04 DD step 10295999 load imb.: force 18.8% Step Time Lambda 10296000 205920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05763e+03 1.24053e+04 3.58479e+01 4.70440e+01 -9.06870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53477e+04 -1.53916e+04 -1.25881e+05 3.13393e+04 -9.45413e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 3.01446e+01 1.97295e-04 DD step 10296499 load imb.: force 19.0% Step Time Lambda 10296500 205930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19340e+03 1.23361e+04 3.45591e+01 5.63719e+01 -9.12315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49743e+04 -1.53066e+04 -1.25892e+05 3.11694e+04 -9.47225e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 6.69293e+01 1.93194e-04 DD step 10296999 load imb.: force 19.3% Step Time Lambda 10297000 205940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03236e+03 1.22478e+04 2.70746e+01 5.62910e+01 -9.11050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45051e+04 -1.52747e+04 -1.25521e+05 3.18565e+04 -9.36647e+04 Temperature Pressure (bar) Constr. rmsd 3.04723e+02 1.20193e+01 1.95514e-04 DD step 10297499 load imb.: force 20.2% Step Time Lambda 10297500 205950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13973e+03 1.23723e+04 2.53580e+01 6.78712e+01 -9.10372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50157e+04 -1.54424e+04 -1.25890e+05 3.09904e+04 -9.48995e+04 Temperature Pressure (bar) Constr. rmsd 2.96438e+02 2.50920e+01 2.00636e-04 DD step 10297999 load imb.: force 18.5% Step Time Lambda 10298000 205960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19124e+03 1.25333e+04 3.53590e+01 6.90106e+01 -9.12527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47561e+04 -1.53512e+04 -1.25531e+05 3.17597e+04 -9.37714e+04 Temperature Pressure (bar) Constr. rmsd 3.03797e+02 -8.07805e+01 2.01570e-04 DD step 10298499 load imb.: force 18.7% Step Time Lambda 10298500 205970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16373e+03 1.23526e+04 4.36799e+01 6.92957e+01 -9.10140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57618e+04 -1.53787e+04 -1.26525e+05 3.15418e+04 -9.49834e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 9.47365e+00 1.95128e-04 DD step 10298999 load imb.: force 18.7% Step Time Lambda 10299000 205980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18543e+03 1.21559e+04 2.23652e+01 8.03335e+01 -9.12103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52106e+04 -1.52977e+04 -1.26275e+05 3.12875e+04 -9.49871e+04 Temperature Pressure (bar) Constr. rmsd 2.99280e+02 -5.44055e+01 1.87757e-04 DD step 10299499 load imb.: force 19.7% Step Time Lambda 10299500 205990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91013e+03 1.23336e+04 3.70213e+01 6.87596e+01 -9.13942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49734e+04 -1.52767e+04 -1.26295e+05 3.10278e+04 -9.52670e+04 Temperature Pressure (bar) Constr. rmsd 2.96796e+02 -6.14673e+01 1.86160e-04 DD step 10299999 load imb.: force 19.6% Step Time Lambda 10300000 206000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08248e+03 1.21772e+04 1.89416e+01 4.09196e+01 -9.10233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48171e+04 -1.51459e+04 -1.25667e+05 3.12952e+04 -9.43716e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 4.11699e+01 1.93716e-04 DD step 10300499 load imb.: force 18.1% Step Time Lambda 10300500 206010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11549e+03 1.22358e+04 2.87819e+01 5.59676e+01 -9.12921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58780e+04 -1.53395e+04 -1.27073e+05 3.16004e+04 -9.54730e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 -1.79012e+01 1.94174e-04 DD step 10300999 load imb.: force 20.2% Step Time Lambda 10301000 206020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19379e+03 1.23617e+04 4.07906e+01 5.29040e+01 -9.13765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47264e+04 -1.52926e+04 -1.25746e+05 3.10500e+04 -9.46963e+04 Temperature Pressure (bar) Constr. rmsd 2.97008e+02 -4.08019e+01 1.86112e-04 DD step 10301499 load imb.: force 18.5% Step Time Lambda 10301500 206030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93493e+03 1.22528e+04 2.03027e+01 5.24467e+01 -9.11884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43002e+04 -1.50711e+04 -1.25299e+05 3.14692e+04 -9.38300e+04 Temperature Pressure (bar) Constr. rmsd 3.01018e+02 -4.11889e+01 1.97957e-04 DD step 10301999 load imb.: force 19.5% Step Time Lambda 10302000 206040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11108e+03 1.23563e+04 1.82756e+01 6.76487e+01 -9.07103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50502e+04 -1.53141e+04 -1.25521e+05 3.16081e+04 -9.39133e+04 Temperature Pressure (bar) Constr. rmsd 3.02346e+02 -1.07775e+01 2.15490e-04 DD step 10302499 load imb.: force 22.0% Step Time Lambda 10302500 206050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19542e+03 1.20401e+04 4.32267e+01 5.94309e+01 -9.10974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48020e+04 -1.51891e+04 -1.25750e+05 3.15401e+04 -9.42103e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 -3.45326e+01 2.02077e-04 DD step 10302999 load imb.: force 19.0% Step Time Lambda 10303000 206060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00179e+03 1.24160e+04 3.11650e+01 7.62872e+01 -9.10150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53592e+04 -1.53278e+04 -1.26177e+05 3.12199e+04 -9.49568e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 8.40165e+01 1.97682e-04 DD step 10303499 load imb.: force 21.0% Step Time Lambda 10303500 206070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84047e+03 1.21588e+04 2.98456e+01 7.29578e+01 -9.12964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43579e+04 -1.51704e+04 -1.25723e+05 3.13593e+04 -9.43634e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 -7.15563e+01 1.85709e-04 DD step 10303999 load imb.: force 21.3% Step Time Lambda 10304000 206080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15816e+03 1.22592e+04 4.14313e+01 6.37518e+01 -9.11630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54318e+04 -1.52859e+04 -1.26358e+05 3.11413e+04 -9.52167e+04 Temperature Pressure (bar) Constr. rmsd 2.97882e+02 4.85162e+01 1.93206e-04 DD step 10304499 load imb.: force 18.4% Step Time Lambda 10304500 206090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05326e+03 1.23641e+04 3.15869e+01 5.73611e+01 -9.12523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49810e+04 -1.52561e+04 -1.25983e+05 3.14111e+04 -9.45720e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 -2.69116e+01 1.94117e-04 DD step 10304999 load imb.: force 20.7% Step Time Lambda 10305000 206100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05607e+03 1.24198e+04 5.08762e+01 4.41039e+01 -9.12726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50152e+04 -1.53580e+04 -1.26075e+05 3.14796e+04 -9.45955e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 6.07716e+00 1.94099e-04 DD step 10305499 load imb.: force 20.9% Step Time Lambda 10305500 206110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02577e+03 1.22344e+04 4.09202e+01 5.65416e+01 -9.12360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47801e+04 -1.51841e+04 -1.25843e+05 3.10663e+04 -9.47764e+04 Temperature Pressure (bar) Constr. rmsd 2.97164e+02 -8.01840e+00 2.02610e-04 DD step 10305999 load imb.: force 20.4% Step Time Lambda 10306000 206120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07002e+03 1.22521e+04 3.31712e+01 6.26414e+01 -9.13627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47408e+04 -1.52897e+04 -1.25975e+05 3.11775e+04 -9.47978e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 -2.24639e+01 1.93048e-04 DD step 10306499 load imb.: force 17.4% Step Time Lambda 10306500 206130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13274e+03 1.18826e+04 3.35803e+01 5.18932e+01 -9.16384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41990e+04 -1.51453e+04 -1.25882e+05 3.13961e+04 -9.44858e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 -3.92045e+01 2.07206e-04 DD step 10306999 load imb.: force 21.1% Step Time Lambda 10307000 206140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03929e+03 1.21953e+04 2.18087e+01 7.05606e+01 -9.10582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46415e+04 -1.53704e+04 -1.25743e+05 3.11490e+04 -9.45941e+04 Temperature Pressure (bar) Constr. rmsd 2.97956e+02 -8.24930e+00 2.08545e-04 DD step 10307499 load imb.: force 22.8% Step Time Lambda 10307500 206150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94931e+03 1.23412e+04 3.68801e+01 6.85531e+01 -9.11360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54672e+04 -1.52323e+04 -1.26440e+05 3.16675e+04 -9.47722e+04 Temperature Pressure (bar) Constr. rmsd 3.02915e+02 6.67293e+01 1.86139e-04 DD step 10307999 load imb.: force 19.8% Step Time Lambda 10308000 206160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96418e+03 1.24491e+04 5.08017e+01 5.37265e+01 -9.05958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51346e+04 -1.53413e+04 -1.25554e+05 3.15024e+04 -9.40515e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 -3.25712e+01 1.94207e-04 DD step 10308499 load imb.: force 19.0% Step Time Lambda 10308500 206170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00398e+03 1.21174e+04 3.73431e+01 5.46196e+01 -9.15997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43536e+04 -1.51775e+04 -1.25918e+05 3.11954e+04 -9.47222e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 -1.23940e+02 1.91515e-04 DD step 10308999 load imb.: force 19.2% Step Time Lambda 10309000 206180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02217e+03 1.22495e+04 4.13876e+01 4.06456e+01 -9.08189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49602e+04 -1.53385e+04 -1.25764e+05 3.10456e+04 -9.47182e+04 Temperature Pressure (bar) Constr. rmsd 2.96967e+02 -3.05347e+01 1.93854e-04 DD step 10309499 load imb.: force 17.6% Step Time Lambda 10309500 206190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97765e+03 1.20787e+04 4.20600e+01 4.24458e+01 -9.13089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44462e+04 -1.51299e+04 -1.25744e+05 3.14492e+04 -9.42950e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 6.05014e+01 1.97822e-04 DD step 10309999 load imb.: force 20.2% Step Time Lambda 10310000 206200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13278e+03 1.20516e+04 3.88213e+01 4.63169e+01 -9.13765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47666e+04 -1.51709e+04 -1.26045e+05 3.19691e+04 -9.40755e+04 Temperature Pressure (bar) Constr. rmsd 3.05800e+02 6.42200e+01 2.02564e-04 DD step 10310499 load imb.: force 19.0% Step Time Lambda 10310500 206210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15268e+03 1.21949e+04 2.86374e+01 5.93702e+01 -9.14570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46529e+04 -1.52441e+04 -1.25918e+05 3.12630e+04 -9.46554e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 -3.36269e+00 1.97535e-04 DD step 10310999 load imb.: force 20.3% Step Time Lambda 10311000 206220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96078e+03 1.24174e+04 4.63080e+01 4.88949e+01 -9.11319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52443e+04 -1.52960e+04 -1.26199e+05 3.15355e+04 -9.46634e+04 Temperature Pressure (bar) Constr. rmsd 3.01652e+02 -5.21200e+01 2.02976e-04 DD step 10311499 load imb.: force 20.5% Step Time Lambda 10311500 206230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96970e+03 1.24735e+04 2.34619e+01 5.10844e+01 -9.11824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54889e+04 -1.53950e+04 -1.26548e+05 3.16873e+04 -9.48612e+04 Temperature Pressure (bar) Constr. rmsd 3.03104e+02 3.01724e+01 1.90721e-04 DD step 10311999 load imb.: force 17.4% Step Time Lambda 10312000 206240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87872e+03 1.23148e+04 2.18233e+01 7.45973e+01 -9.15332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43065e+04 -1.51953e+04 -1.25745e+05 3.16099e+04 -9.41352e+04 Temperature Pressure (bar) Constr. rmsd 3.02364e+02 3.58345e+01 1.93378e-04 DD step 10312499 load imb.: force 18.2% Step Time Lambda 10312500 206250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08730e+03 1.23027e+04 2.95164e+01 6.01919e+01 -9.17223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49072e+04 -1.52910e+04 -1.26441e+05 3.13213e+04 -9.51195e+04 Temperature Pressure (bar) Constr. rmsd 2.99604e+02 3.79357e+01 1.87181e-04 DD step 10312999 load imb.: force 20.3% Step Time Lambda 10313000 206260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01979e+03 1.21843e+04 4.59490e+01 5.29855e+01 -9.10195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45605e+04 -1.53316e+04 -1.25609e+05 3.11307e+04 -9.44780e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 1.27578e+01 1.97677e-04 DD step 10313499 load imb.: force 18.9% Step Time Lambda 10313500 206270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94557e+03 1.18830e+04 3.53686e+01 5.18956e+01 -9.11829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46089e+04 -1.49630e+04 -1.25839e+05 3.18704e+04 -9.39685e+04 Temperature Pressure (bar) Constr. rmsd 3.04856e+02 9.58217e+01 2.09416e-04 DD step 10313999 load imb.: force 21.9% Step Time Lambda 10314000 206280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07605e+03 1.20812e+04 2.82035e+01 7.43898e+01 -9.08603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50410e+04 -1.52431e+04 -1.25885e+05 3.12677e+04 -9.46168e+04 Temperature Pressure (bar) Constr. rmsd 2.99091e+02 -9.57969e+01 1.94665e-04 DD step 10314499 load imb.: force 18.9% Step Time Lambda 10314500 206290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03733e+03 1.23205e+04 2.77031e+01 6.10250e+01 -9.10791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48469e+04 -1.52986e+04 -1.25778e+05 3.08891e+04 -9.48888e+04 Temperature Pressure (bar) Constr. rmsd 2.95469e+02 -3.35416e+01 1.84340e-04 DD step 10314999 load imb.: force 21.0% Step Time Lambda 10315000 206300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22389e+03 1.21081e+04 3.23118e+01 5.74724e+01 -9.20278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44661e+04 -1.51741e+04 -1.26246e+05 3.13786e+04 -9.48676e+04 Temperature Pressure (bar) Constr. rmsd 3.00151e+02 -3.53335e+01 1.92123e-04 DD step 10315499 load imb.: force 21.4% Step Time Lambda 10315500 206310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04656e+03 1.20421e+04 4.15882e+01 5.58550e+01 -9.16012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40347e+04 -1.50381e+04 -1.25488e+05 3.12300e+04 -9.42578e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 7.95633e+01 1.94606e-04 DD step 10315999 load imb.: force 15.9% Step Time Lambda 10316000 206320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98239e+03 1.23268e+04 4.54202e+01 5.68329e+01 -9.10392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50204e+04 -1.51552e+04 -1.25803e+05 3.16984e+04 -9.41049e+04 Temperature Pressure (bar) Constr. rmsd 3.03211e+02 1.10917e+02 2.01053e-04 DD step 10316499 load imb.: force 18.4% Step Time Lambda 10316500 206330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05580e+03 1.23286e+04 3.96260e+01 6.14460e+01 -9.11087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48222e+04 -1.52756e+04 -1.25721e+05 3.16185e+04 -9.41025e+04 Temperature Pressure (bar) Constr. rmsd 3.02446e+02 4.82988e+01 2.05822e-04 DD step 10316999 load imb.: force 20.1% Step Time Lambda 10317000 206340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93095e+03 1.22721e+04 2.41358e+01 7.02925e+01 -9.11150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41176e+04 -1.52592e+04 -1.25194e+05 3.15084e+04 -9.36858e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 5.90607e+01 1.98934e-04 DD step 10317499 load imb.: force 18.9% Step Time Lambda 10317500 206350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18765e+03 1.21762e+04 3.35611e+01 6.96072e+01 -9.08076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46614e+04 -1.52109e+04 -1.25213e+05 3.15752e+04 -9.36377e+04 Temperature Pressure (bar) Constr. rmsd 3.02032e+02 -1.62328e+01 1.95516e-04 DD step 10317999 load imb.: force 23.3% Step Time Lambda 10318000 206360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97659e+03 1.22532e+04 3.49215e+01 4.77630e+01 -9.12496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49126e+04 -1.51986e+04 -1.26048e+05 3.16207e+04 -9.44276e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 -4.53627e+01 2.01435e-04 DD step 10318499 load imb.: force 17.2% Step Time Lambda 10318500 206370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07088e+03 1.22310e+04 3.67757e+01 6.52786e+01 -9.15209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47236e+04 -1.52582e+04 -1.26099e+05 3.14155e+04 -9.46832e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 -3.63522e+01 2.05538e-04 DD step 10318999 load imb.: force 20.1% Step Time Lambda 10319000 206380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18702e+03 1.23637e+04 2.92468e+01 7.55203e+01 -9.12407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47254e+04 -1.52999e+04 -1.25610e+05 3.15412e+04 -9.40692e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 -8.37159e-01 2.06831e-04 DD step 10319499 load imb.: force 18.8% Step Time Lambda 10319500 206390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02737e+03 1.22419e+04 3.00075e+01 5.92183e+01 -9.13514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46203e+04 -1.53292e+04 -1.25942e+05 3.14368e+04 -9.45056e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 -4.98899e+01 1.91597e-04 DD step 10319999 load imb.: force 19.0% Step Time Lambda 10320000 206400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05815e+03 1.23153e+04 2.16329e+01 6.84698e+01 -9.18038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50368e+04 -1.53243e+04 -1.26701e+05 3.13875e+04 -9.53138e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -7.95484e+01 1.96310e-04 DD step 10320499 load imb.: force 17.1% Step Time Lambda 10320500 206410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18617e+03 1.21242e+04 4.82282e+01 9.14327e+01 -9.11451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51256e+04 -1.52007e+04 -1.26021e+05 3.14367e+04 -9.45846e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 -9.45982e+00 2.01944e-04 DD step 10320999 load imb.: force 15.7% Step Time Lambda 10321000 206420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37476e+03 1.20438e+04 3.31232e+01 5.81641e+01 -9.15535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43080e+04 -1.52894e+04 -1.25641e+05 3.13547e+04 -9.42864e+04 Temperature Pressure (bar) Constr. rmsd 2.99923e+02 -8.27392e+00 2.02083e-04 DD step 10321499 load imb.: force 17.7% Step Time Lambda 10321500 206430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03397e+03 1.23204e+04 3.67580e+01 6.25513e+01 -9.15716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46389e+04 -1.53390e+04 -1.26096e+05 3.17262e+04 -9.43698e+04 Temperature Pressure (bar) Constr. rmsd 3.03476e+02 -6.98974e+00 1.97003e-04 DD step 10321999 load imb.: force 20.5% Step Time Lambda 10322000 206440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10804e+03 1.26335e+04 3.40859e+01 6.23486e+01 -9.10020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56654e+04 -1.54530e+04 -1.26282e+05 3.19950e+04 -9.42874e+04 Temperature Pressure (bar) Constr. rmsd 3.06048e+02 9.37236e+01 1.94816e-04 DD step 10322499 load imb.: force 19.0% Step Time Lambda 10322500 206450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15211e+03 1.23730e+04 3.17085e+01 5.57005e+01 -9.10810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45044e+04 -1.53362e+04 -1.25309e+05 3.15265e+04 -9.37826e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 -5.66846e+01 1.82881e-04 DD step 10322999 load imb.: force 18.9% Step Time Lambda 10323000 206460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20933e+03 1.21820e+04 3.67019e+01 5.72528e+01 -9.08433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52931e+04 -1.52963e+04 -1.25947e+05 3.12192e+04 -9.47282e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 -5.37167e+00 1.92273e-04 DD step 10323499 load imb.: force 15.9% Step Time Lambda 10323500 206470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98206e+03 1.20794e+04 3.11790e+01 4.98747e+01 -9.10257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53372e+04 -1.52343e+04 -1.26455e+05 3.13274e+04 -9.51273e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 1.37727e+01 1.95041e-04 DD step 10323999 load imb.: force 21.1% Step Time Lambda 10324000 206480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06055e+03 1.22615e+04 4.94469e+01 7.81240e+01 -9.08436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49644e+04 -1.53239e+04 -1.25682e+05 3.08156e+04 -9.48666e+04 Temperature Pressure (bar) Constr. rmsd 2.94767e+02 -1.63152e+01 1.86757e-04 DD step 10324499 load imb.: force 19.3% Step Time Lambda 10324500 206490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84414e+03 1.23221e+04 3.96913e+01 5.08025e+01 -9.06689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50481e+04 -1.52227e+04 -1.25683e+05 3.10755e+04 -9.46076e+04 Temperature Pressure (bar) Constr. rmsd 2.97252e+02 -2.98607e+01 1.88301e-04 DD step 10324999 load imb.: force 20.4% Step Time Lambda 10325000 206500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01724e+03 1.23679e+04 2.96403e+01 6.53998e+01 -9.11599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44251e+04 -1.53832e+04 -1.25488e+05 3.17797e+04 -9.37082e+04 Temperature Pressure (bar) Constr. rmsd 3.03989e+02 -8.45371e+01 1.93025e-04 DD step 10325499 load imb.: force 16.3% Step Time Lambda 10325500 206510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06718e+03 1.22927e+04 2.61195e+01 6.90803e+01 -9.09431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44147e+04 -1.53461e+04 -1.25249e+05 3.12330e+04 -9.40159e+04 Temperature Pressure (bar) Constr. rmsd 2.98759e+02 -9.46997e+01 1.90410e-04 DD step 10325999 load imb.: force 22.2% Step Time Lambda 10326000 206520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93174e+03 1.21516e+04 2.63467e+01 8.39552e+01 -9.09613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44976e+04 -1.51265e+04 -1.25392e+05 3.16771e+04 -9.37146e+04 Temperature Pressure (bar) Constr. rmsd 3.03007e+02 4.90817e+01 2.02933e-04 DD step 10326499 load imb.: force 19.7% Step Time Lambda 10326500 206530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97726e+03 1.23899e+04 3.44468e+01 7.76316e+01 -9.07816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49389e+04 -1.53477e+04 -1.25589e+05 3.13583e+04 -9.42306e+04 Temperature Pressure (bar) Constr. rmsd 2.99958e+02 2.32929e+01 1.98511e-04 DD step 10326999 load imb.: force 16.6% Step Time Lambda 10327000 206540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08218e+03 1.21140e+04 2.77272e+01 4.87567e+01 -9.09099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45353e+04 -1.51487e+04 -1.25321e+05 3.15697e+04 -9.37515e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 6.43000e+01 2.01448e-04 DD step 10327499 load imb.: force 19.6% Step Time Lambda 10327500 206550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05191e+03 1.22406e+04 2.96543e+01 7.98176e+01 -9.13575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51754e+04 -1.53681e+04 -1.26499e+05 3.14217e+04 -9.50773e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 -7.02394e+01 1.94953e-04 DD step 10327999 load imb.: force 18.5% Step Time Lambda 10328000 206560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02815e+03 1.22433e+04 5.29721e+01 7.09656e+01 -9.08465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46670e+04 -1.52114e+04 -1.25330e+05 3.14009e+04 -9.39287e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 3.58073e+01 1.96408e-04 DD step 10328499 load imb.: force 19.7% Step Time Lambda 10328500 206570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00662e+03 1.20895e+04 4.66031e+01 5.40090e+01 -9.11330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46569e+04 -1.51230e+04 -1.25716e+05 3.14236e+04 -9.42926e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 3.86139e+00 1.94618e-04 DD step 10328999 load imb.: force 20.8% Step Time Lambda 10329000 206580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20607e+03 1.22739e+04 4.62088e+01 6.65651e+01 -9.13925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51488e+04 -1.52914e+04 -1.26240e+05 3.15811e+04 -9.46589e+04 Temperature Pressure (bar) Constr. rmsd 3.02089e+02 5.66817e+01 2.02289e-04 DD step 10329499 load imb.: force 17.7% Step Time Lambda 10329500 206590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89409e+03 1.21785e+04 3.43042e+01 7.63033e+01 -9.07933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44887e+04 -1.51645e+04 -1.25263e+05 3.11714e+04 -9.40919e+04 Temperature Pressure (bar) Constr. rmsd 2.98170e+02 1.07276e+02 1.90229e-04 DD step 10329999 load imb.: force 21.5% Step Time Lambda 10330000 206600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19424e+03 1.22422e+04 2.92406e+01 6.43818e+01 -9.15035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45256e+04 -1.53812e+04 -1.25880e+05 3.15043e+04 -9.43760e+04 Temperature Pressure (bar) Constr. rmsd 3.01354e+02 -3.95181e+01 2.05937e-04 DD step 10330499 load imb.: force 20.9% Step Time Lambda 10330500 206610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13624e+03 1.22503e+04 4.63345e+01 5.28966e+01 -9.11036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49290e+04 -1.53463e+04 -1.25893e+05 3.11179e+04 -9.47753e+04 Temperature Pressure (bar) Constr. rmsd 2.97658e+02 -8.10162e+01 2.11640e-04 DD step 10330999 load imb.: force 21.4% Step Time Lambda 10331000 206620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14690e+03 1.22341e+04 3.17803e+01 5.54295e+01 -9.15159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45908e+04 -1.52847e+04 -1.25923e+05 3.15441e+04 -9.43792e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 -8.06779e+01 1.91543e-04 DD step 10331499 load imb.: force 20.5% Step Time Lambda 10331500 206630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86715e+03 1.21849e+04 1.99441e+01 4.14871e+01 -9.08751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46675e+04 -1.52422e+04 -1.25671e+05 3.14256e+04 -9.42458e+04 Temperature Pressure (bar) Constr. rmsd 3.00602e+02 3.58266e+01 1.85367e-04 DD step 10331999 load imb.: force 21.8% Step Time Lambda 10332000 206640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95998e+03 1.22046e+04 2.19483e+01 4.46034e+01 -9.04046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51237e+04 -1.51856e+04 -1.25483e+05 3.14753e+04 -9.40074e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 8.99672e+01 1.93229e-04 DD step 10332499 load imb.: force 20.1% Step Time Lambda 10332500 206650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24501e+03 1.21238e+04 3.15298e+01 6.02247e+01 -9.11436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47729e+04 -1.51112e+04 -1.25567e+05 3.11493e+04 -9.44178e+04 Temperature Pressure (bar) Constr. rmsd 2.97958e+02 6.39482e+01 1.85795e-04 DD step 10332999 load imb.: force 23.5% Step Time Lambda 10333000 206660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09806e+03 1.23665e+04 2.81883e+01 6.36332e+01 -9.09459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51661e+04 -1.53823e+04 -1.25938e+05 3.17705e+04 -9.41675e+04 Temperature Pressure (bar) Constr. rmsd 3.03900e+02 -4.49163e+01 1.97301e-04 DD step 10333499 load imb.: force 18.9% Step Time Lambda 10333500 206670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00757e+03 1.23589e+04 2.73486e+01 5.90754e+01 -9.09973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49503e+04 -1.52065e+04 -1.25701e+05 3.17137e+04 -9.39875e+04 Temperature Pressure (bar) Constr. rmsd 3.03357e+02 9.31933e+01 1.93631e-04 DD step 10333999 load imb.: force 20.8% Step Time Lambda 10334000 206680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93487e+03 1.24348e+04 3.93028e+01 5.03802e+01 -9.06013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53298e+04 -1.53687e+04 -1.25841e+05 3.17619e+04 -9.40787e+04 Temperature Pressure (bar) Constr. rmsd 3.03818e+02 -1.03394e+01 1.81923e-04 DD step 10334499 load imb.: force 21.5% Step Time Lambda 10334500 206690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23874e+03 1.23081e+04 2.95346e+01 6.49786e+01 -9.06584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48051e+04 -1.53545e+04 -1.25177e+05 3.14931e+04 -9.36835e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 1.58621e+02 1.98301e-04 DD step 10334999 load imb.: force 19.4% Step Time Lambda 10335000 206700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10110e+03 1.23098e+04 3.65798e+01 6.43001e+01 -9.10654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47630e+04 -1.52055e+04 -1.25522e+05 3.11052e+04 -9.44169e+04 Temperature Pressure (bar) Constr. rmsd 2.97536e+02 -6.57632e+01 1.90151e-04 DD step 10335499 load imb.: force 18.7% Step Time Lambda 10335500 206710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86552e+03 1.22732e+04 3.41732e+01 8.80473e+01 -9.08037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48161e+04 -1.52855e+04 -1.25644e+05 3.18281e+04 -9.38162e+04 Temperature Pressure (bar) Constr. rmsd 3.04452e+02 1.09142e+01 1.82333e-04 DD step 10335999 load imb.: force 19.5% Step Time Lambda 10336000 206720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14900e+03 1.23890e+04 3.66152e+01 8.66327e+01 -9.16153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47458e+04 -1.54896e+04 -1.26189e+05 3.12776e+04 -9.49117e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 -6.90185e+01 1.96296e-04 DD step 10336499 load imb.: force 19.4% Step Time Lambda 10336500 206730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95546e+03 1.23676e+04 2.70631e+01 5.79511e+01 -9.10682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47979e+04 -1.52913e+04 -1.25749e+05 3.13590e+04 -9.43903e+04 Temperature Pressure (bar) Constr. rmsd 2.99964e+02 -2.60264e+01 1.87948e-04 DD step 10336999 load imb.: force 18.8% Step Time Lambda 10337000 206740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92798e+03 1.24021e+04 4.08568e+01 6.21854e+01 -9.15840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43647e+04 -1.51899e+04 -1.25705e+05 3.14109e+04 -9.42946e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 7.36157e+00 1.98266e-04 DD step 10337499 load imb.: force 20.8% Step Time Lambda 10337500 206750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07450e+03 1.24016e+04 2.58208e+01 5.82813e+01 -9.08960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48682e+04 -1.53218e+04 -1.25526e+05 3.17363e+04 -9.37893e+04 Temperature Pressure (bar) Constr. rmsd 3.03573e+02 -2.40029e+01 1.96778e-04 DD step 10337999 load imb.: force 18.9% Step Time Lambda 10338000 206760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91046e+03 1.23297e+04 2.10168e+01 7.31620e+01 -9.09117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50410e+04 -1.51852e+04 -1.25804e+05 3.14000e+04 -9.44035e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -2.40301e+01 1.93190e-04 DD step 10338499 load imb.: force 21.4% Step Time Lambda 10338500 206770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16297e+03 1.25101e+04 2.04527e+01 5.37965e+01 -9.15426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50325e+04 -1.53505e+04 -1.26178e+05 3.17886e+04 -9.43897e+04 Temperature Pressure (bar) Constr. rmsd 3.04074e+02 7.28908e+00 1.93686e-04 DD step 10338999 load imb.: force 20.4% Step Time Lambda 10339000 206780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03932e+03 1.21302e+04 2.67349e+01 9.97029e+01 -9.08330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50000e+04 -1.52011e+04 -1.25738e+05 3.11777e+04 -9.45603e+04 Temperature Pressure (bar) Constr. rmsd 2.98230e+02 3.89552e+01 1.91227e-04 DD step 10339499 load imb.: force 19.1% Step Time Lambda 10339500 206790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14403e+03 1.21544e+04 2.40853e+01 8.63551e+01 -9.17004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36241e+04 -1.51370e+04 -1.25053e+05 3.15544e+04 -9.34982e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 -2.04823e+01 2.00466e-04 DD step 10339999 load imb.: force 21.6% Step Time Lambda 10340000 206800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20339e+03 1.24241e+04 3.22262e+01 6.59547e+01 -9.07490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48906e+04 -1.53076e+04 -1.25222e+05 3.18259e+04 -9.33956e+04 Temperature Pressure (bar) Constr. rmsd 3.04430e+02 4.47806e+01 2.10646e-04 DD step 10340499 load imb.: force 21.6% Step Time Lambda 10340500 206810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96446e+03 1.23417e+04 4.12991e+01 7.76889e+01 -9.08505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51059e+04 -1.52644e+04 -1.25796e+05 3.15111e+04 -9.42845e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 -6.65208e+01 1.94284e-04 DD step 10340999 load imb.: force 18.7% Step Time Lambda 10341000 206820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97073e+03 1.23596e+04 3.32957e+01 6.81751e+01 -9.10788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49181e+04 -1.51718e+04 -1.25737e+05 3.16564e+04 -9.40805e+04 Temperature Pressure (bar) Constr. rmsd 3.02809e+02 -4.72969e+01 1.99011e-04 DD step 10341499 load imb.: force 19.5% Step Time Lambda 10341500 206830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27399e+03 1.22359e+04 3.36377e+01 7.38127e+01 -9.13025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50748e+04 -1.51425e+04 -1.25902e+05 3.12889e+04 -9.46136e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 5.66924e+00 1.88612e-04 DD step 10341999 load imb.: force 18.0% Step Time Lambda 10342000 206840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01734e+03 1.22000e+04 2.48359e+01 6.30282e+01 -9.12482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54188e+04 -1.52798e+04 -1.26641e+05 3.11039e+04 -9.55375e+04 Temperature Pressure (bar) Constr. rmsd 2.97524e+02 8.58740e+01 2.00655e-04 DD step 10342499 load imb.: force 20.9% Step Time Lambda 10342500 206850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19226e+03 1.22348e+04 4.17884e+01 7.62826e+01 -9.13703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45259e+04 -1.51728e+04 -1.25524e+05 3.18866e+04 -9.36373e+04 Temperature Pressure (bar) Constr. rmsd 3.05011e+02 -3.32547e+01 2.04752e-04 DD step 10342999 load imb.: force 18.7% Step Time Lambda 10343000 206860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19168e+03 1.23732e+04 2.06971e+01 5.38262e+01 -9.09839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43507e+04 -1.52478e+04 -1.24943e+05 3.16213e+04 -9.33217e+04 Temperature Pressure (bar) Constr. rmsd 3.02473e+02 -2.56278e+01 2.04971e-04 DD step 10343499 load imb.: force 27.0% Step Time Lambda 10343500 206870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87126e+03 1.22050e+04 3.41301e+01 7.42197e+01 -9.09456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43309e+04 -1.51685e+04 -1.25260e+05 3.14920e+04 -9.37683e+04 Temperature Pressure (bar) Constr. rmsd 3.01236e+02 1.79979e+01 1.90760e-04 DD step 10343999 load imb.: force 18.3% Step Time Lambda 10344000 206880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96952e+03 1.22242e+04 3.10125e+01 5.93580e+01 -9.10553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46687e+04 -1.51393e+04 -1.25579e+05 3.12924e+04 -9.42868e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 3.05387e+01 2.02123e-04 DD step 10344499 load imb.: force 19.4% Step Time Lambda 10344500 206890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24682e+03 1.23111e+04 2.57859e+01 5.92796e+01 -9.04827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51036e+04 -1.52788e+04 -1.25222e+05 3.17565e+04 -9.34657e+04 Temperature Pressure (bar) Constr. rmsd 3.03766e+02 6.62023e-01 1.97566e-04 DD step 10344999 load imb.: force 18.7% Step Time Lambda 10345000 206900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08050e+03 1.23176e+04 2.48102e+01 5.76346e+01 -9.10264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48196e+04 -1.52717e+04 -1.25637e+05 3.16108e+04 -9.40264e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 3.29257e+01 1.98805e-04 DD step 10345499 load imb.: force 18.3% Step Time Lambda 10345500 206910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03743e+03 1.22875e+04 3.70742e+01 6.57479e+01 -9.10298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51444e+04 -1.52530e+04 -1.25999e+05 3.13042e+04 -9.46952e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 -4.66875e+01 1.97391e-04 DD step 10345999 load imb.: force 18.1% Step Time Lambda 10346000 206920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96145e+03 1.21838e+04 4.14938e+01 8.18443e+01 -9.09985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51922e+04 -1.52245e+04 -1.26147e+05 3.13424e+04 -9.48042e+04 Temperature Pressure (bar) Constr. rmsd 2.99805e+02 1.77496e+01 1.96392e-04 DD step 10346499 load imb.: force 18.8% Step Time Lambda 10346500 206930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96608e+03 1.21206e+04 2.89493e+01 5.21725e+01 -9.04711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51584e+04 -1.52645e+04 -1.25726e+05 3.15279e+04 -9.41983e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 1.68483e+01 1.94676e-04 DD step 10346999 load imb.: force 19.8% Step Time Lambda 10347000 206940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14957e+03 1.22086e+04 2.43278e+01 4.44571e+01 -9.15432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44131e+04 -1.51724e+04 -1.25702e+05 3.17404e+04 -9.39613e+04 Temperature Pressure (bar) Constr. rmsd 3.03613e+02 5.32323e+01 1.98685e-04 DD step 10347499 load imb.: force 18.8% Step Time Lambda 10347500 206950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96315e+03 1.22034e+04 3.01676e+01 5.07724e+01 -9.14026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44526e+04 -1.50959e+04 -1.25704e+05 3.12152e+04 -9.44883e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 5.77330e+00 1.86370e-04 DD step 10347999 load imb.: force 20.7% Step Time Lambda 10348000 206960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07074e+03 1.19318e+04 3.28262e+01 6.38979e+01 -9.07366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42970e+04 -1.51233e+04 -1.25058e+05 3.10060e+04 -9.40517e+04 Temperature Pressure (bar) Constr. rmsd 2.96587e+02 -1.02244e+02 1.89731e-04 DD step 10348499 load imb.: force 21.1% Step Time Lambda 10348500 206970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07978e+03 1.20311e+04 2.13834e+01 7.43954e+01 -9.09778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42186e+04 -1.51681e+04 -1.25158e+05 3.14591e+04 -9.36988e+04 Temperature Pressure (bar) Constr. rmsd 3.00921e+02 -2.58331e+01 1.94316e-04 DD step 10348999 load imb.: force 19.1% Step Time Lambda 10349000 206980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08828e+03 1.22627e+04 2.97737e+01 6.73373e+01 -9.11099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49102e+04 -1.52335e+04 -1.25805e+05 3.16081e+04 -9.41974e+04 Temperature Pressure (bar) Constr. rmsd 3.02347e+02 2.69358e+01 2.01750e-04 DD step 10349499 load imb.: force 16.9% Step Time Lambda 10349500 206990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10478e+03 1.24014e+04 3.36521e+01 5.65667e+01 -9.08779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51709e+04 -1.53020e+04 -1.25754e+05 3.21226e+04 -9.36318e+04 Temperature Pressure (bar) Constr. rmsd 3.07269e+02 1.28851e+01 2.11966e-04 DD step 10349999 load imb.: force 20.8% Step Time Lambda 10350000 207000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10011e+03 1.23238e+04 2.30488e+01 6.20078e+01 -9.06834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47688e+04 -1.52975e+04 -1.25241e+05 3.16027e+04 -9.36380e+04 Temperature Pressure (bar) Constr. rmsd 3.02295e+02 1.02416e+01 2.01413e-04 DD step 10350499 load imb.: force 19.2% Step Time Lambda 10350500 207010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13023e+03 1.22690e+04 3.35545e+01 6.86642e+01 -9.13032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45066e+04 -1.52983e+04 -1.25607e+05 3.13121e+04 -9.42945e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 -5.31425e+01 1.92138e-04 DD step 10350999 load imb.: force 18.3% Step Time Lambda 10351000 207020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13815e+03 1.22955e+04 3.97450e+01 7.02452e+01 -9.06918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51163e+04 -1.53522e+04 -1.25617e+05 3.14701e+04 -9.41464e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 5.44949e+00 1.94807e-04 DD step 10351499 load imb.: force 19.3% Step Time Lambda 10351500 207030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14098e+03 1.23392e+04 3.24143e+01 8.46637e+01 -9.08775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47640e+04 -1.52603e+04 -1.25305e+05 3.16719e+04 -9.36326e+04 Temperature Pressure (bar) Constr. rmsd 3.02957e+02 3.43650e+01 1.99596e-04 DD step 10351999 load imb.: force 19.8% Step Time Lambda 10352000 207040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90127e+03 1.22313e+04 3.59867e+01 8.97415e+01 -9.06618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50238e+04 -1.52582e+04 -1.25686e+05 3.11698e+04 -9.45157e+04 Temperature Pressure (bar) Constr. rmsd 2.98155e+02 2.07458e+01 1.96204e-04 DD step 10352499 load imb.: force 18.8% Step Time Lambda 10352500 207050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83720e+03 1.21798e+04 2.65606e+01 6.69094e+01 -9.04267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47167e+04 -1.52131e+04 -1.25246e+05 3.16034e+04 -9.36427e+04 Temperature Pressure (bar) Constr. rmsd 3.02302e+02 6.39928e+01 2.00555e-04 DD step 10352999 load imb.: force 17.4% Step Time Lambda 10353000 207060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90495e+03 1.21083e+04 3.12597e+01 6.85762e+01 -9.07342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45008e+04 -1.51867e+04 -1.25309e+05 3.13772e+04 -9.39313e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 -1.02316e+02 1.90388e-04 DD step 10353499 load imb.: force 15.5% Step Time Lambda 10353500 207070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05638e+03 1.22090e+04 2.66972e+01 7.55898e+01 -9.08092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48949e+04 -1.51563e+04 -1.25493e+05 3.10569e+04 -9.44357e+04 Temperature Pressure (bar) Constr. rmsd 2.97075e+02 -7.08152e+01 1.98067e-04 DD step 10353999 load imb.: force 22.8% Step Time Lambda 10354000 207080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14267e+03 1.23802e+04 2.08591e+01 6.49995e+01 -9.08841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48296e+04 -1.53076e+04 -1.25413e+05 3.10723e+04 -9.43403e+04 Temperature Pressure (bar) Constr. rmsd 2.97222e+02 -7.97934e+01 1.83799e-04 DD step 10354499 load imb.: force 19.8% Step Time Lambda 10354500 207090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07299e+03 1.23573e+04 2.98111e+01 5.78899e+01 -9.12022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55168e+04 -1.54119e+04 -1.26613e+05 3.12260e+04 -9.53870e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 -1.76316e+02 1.92006e-04 DD step 10354999 load imb.: force 18.3% Step Time Lambda 10355000 207100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05995e+03 1.21492e+04 2.58714e+01 6.62524e+01 -9.06704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50308e+04 -1.53157e+04 -1.25716e+05 3.14743e+04 -9.42413e+04 Temperature Pressure (bar) Constr. rmsd 3.01067e+02 1.17621e+01 1.89837e-04 DD step 10355499 load imb.: force 17.6% Step Time Lambda 10355500 207110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10335e+03 1.22473e+04 3.53912e+01 6.64619e+01 -9.05580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47950e+04 -1.51783e+04 -1.25079e+05 3.13056e+04 -9.37732e+04 Temperature Pressure (bar) Constr. rmsd 2.99453e+02 -3.56726e+01 1.92341e-04 DD step 10355999 load imb.: force 18.0% Step Time Lambda 10356000 207120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88810e+03 1.23264e+04 1.67856e+01 6.04772e+01 -9.07410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49762e+04 -1.52345e+04 -1.25660e+05 3.15458e+04 -9.41141e+04 Temperature Pressure (bar) Constr. rmsd 3.01751e+02 -9.50369e+01 2.01466e-04 DD step 10356499 load imb.: force 15.5% Step Time Lambda 10356500 207130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28592e+03 1.22492e+04 3.39412e+01 6.75937e+01 -9.13493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43009e+04 -1.52783e+04 -1.25292e+05 3.12812e+04 -9.40106e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 -1.69059e+01 1.99783e-04 DD step 10356999 load imb.: force 17.6% Step Time Lambda 10357000 207140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12381e+03 1.23777e+04 1.83884e+01 5.56629e+01 -9.11931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44765e+04 -1.52490e+04 -1.25343e+05 3.14531e+04 -9.38900e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 1.22323e+02 1.97839e-04 DD step 10357499 load imb.: force 20.9% Step Time Lambda 10357500 207150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25357e+03 1.21777e+04 1.87746e+01 6.92661e+01 -9.10610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41087e+04 -1.52837e+04 -1.24934e+05 3.15632e+04 -9.33710e+04 Temperature Pressure (bar) Constr. rmsd 3.01917e+02 -9.04390e+01 1.95951e-04 DD step 10357999 load imb.: force 22.8% Step Time Lambda 10358000 207160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89665e+03 1.23672e+04 1.53742e+01 7.05135e+01 -9.10798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50427e+04 -1.52744e+04 -1.26047e+05 3.14991e+04 -9.45481e+04 Temperature Pressure (bar) Constr. rmsd 3.01304e+02 3.08678e+01 1.95420e-04 DD step 10358499 load imb.: force 20.2% Step Time Lambda 10358500 207170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16273e+03 1.23573e+04 2.93229e+01 7.68657e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48269e+04 -1.53459e+04 -1.25743e+05 3.14806e+04 -9.42619e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 -4.84287e+01 1.99931e-04 Writing checkpoint, step 10358845 at Thu Nov 27 21:17:35 2014 DD step 10358999 load imb.: force 17.7% Step Time Lambda 10359000 207180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18226e+03 1.22666e+04 2.22538e+01 8.40276e+01 -9.06807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50907e+04 -1.52558e+04 -1.25472e+05 3.10521e+04 -9.44200e+04 Temperature Pressure (bar) Constr. rmsd 2.97028e+02 8.03866e+01 1.92021e-04 DD step 10359499 load imb.: force 20.2% Step Time Lambda 10359500 207190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04682e+03 1.20805e+04 3.31679e+01 8.59075e+01 -9.07329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46972e+04 -1.52326e+04 -1.25416e+05 3.11652e+04 -9.42510e+04 Temperature Pressure (bar) Constr. rmsd 2.98111e+02 -6.49497e+01 1.95963e-04 DD step 10359999 load imb.: force 19.2% Step Time Lambda 10360000 207200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25254e+03 1.23786e+04 4.04108e+01 7.95708e+01 -9.04522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51402e+04 -1.54181e+04 -1.25259e+05 3.14482e+04 -9.38113e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 6.34080e+01 1.91154e-04 DD step 10360499 load imb.: force 18.4% Step Time Lambda 10360500 207210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20563e+03 1.21713e+04 1.72428e+01 7.94564e+01 -9.12177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48484e+04 -1.53484e+04 -1.25941e+05 3.18879e+04 -9.40529e+04 Temperature Pressure (bar) Constr. rmsd 3.05024e+02 4.81753e+01 2.01559e-04 DD step 10360999 load imb.: force 21.4% Step Time Lambda 10361000 207220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04229e+03 1.22760e+04 3.35673e+01 5.67772e+01 -9.07227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50069e+04 -1.52100e+04 -1.25531e+05 3.16072e+04 -9.39237e+04 Temperature Pressure (bar) Constr. rmsd 3.02339e+02 -1.63749e+01 1.98555e-04 DD step 10361499 load imb.: force 18.6% Step Time Lambda 10361500 207230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23458e+03 1.23431e+04 2.69716e+01 4.54684e+01 -9.06480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54925e+04 -1.52955e+04 -1.25786e+05 3.13214e+04 -9.44645e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 9.80780e+01 1.92666e-04 DD step 10361999 load imb.: force 20.0% Step Time Lambda 10362000 207240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12583e+03 1.20541e+04 2.10335e+01 5.82182e+01 -9.10495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44836e+04 -1.51838e+04 -1.25458e+05 3.15979e+04 -9.38597e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 3.07350e+01 2.06284e-04 DD step 10362499 load imb.: force 21.8% Step Time Lambda 10362500 207250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98227e+03 1.21173e+04 2.79964e+01 6.67458e+01 -9.10486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43575e+04 -1.52751e+04 -1.25487e+05 3.11594e+04 -9.43275e+04 Temperature Pressure (bar) Constr. rmsd 2.98055e+02 4.80879e+01 1.94042e-04 DD step 10362999 load imb.: force 18.5% Step Time Lambda 10363000 207260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08170e+03 1.22686e+04 4.14437e+01 6.62217e+01 -9.13380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46385e+04 -1.51119e+04 -1.25630e+05 3.13727e+04 -9.42577e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 -1.88800e+01 1.91834e-04 DD step 10363499 load imb.: force 21.9% Step Time Lambda 10363500 207270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14904e+03 1.21851e+04 2.56206e+01 5.49601e+01 -9.09144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48669e+04 -1.52698e+04 -1.25636e+05 3.09043e+04 -9.47321e+04 Temperature Pressure (bar) Constr. rmsd 2.95615e+02 -3.40157e+01 1.94231e-04 DD step 10363999 load imb.: force 19.5% Step Time Lambda 10364000 207280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15567e+03 1.23906e+04 2.98024e+01 5.44196e+01 -9.13043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60542e+04 -1.54374e+04 -1.27165e+05 3.14211e+04 -9.57443e+04 Temperature Pressure (bar) Constr. rmsd 3.00558e+02 -1.80249e+00 2.04557e-04 DD step 10364499 load imb.: force 19.8% Step Time Lambda 10364500 207290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24726e+03 1.23477e+04 2.51258e+01 6.81860e+01 -9.14208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47059e+04 -1.52143e+04 -1.25653e+05 3.17630e+04 -9.38897e+04 Temperature Pressure (bar) Constr. rmsd 3.03828e+02 -1.44829e+01 1.94422e-04 DD step 10364999 load imb.: force 18.9% Step Time Lambda 10365000 207300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05266e+03 1.22959e+04 2.70547e+01 8.22723e+01 -9.10759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45523e+04 -1.51412e+04 -1.25312e+05 3.11961e+04 -9.41154e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 -5.80991e+00 1.81039e-04 DD step 10365499 load imb.: force 20.0% Step Time Lambda 10365500 207310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97178e+03 1.22670e+04 3.61901e+01 5.28860e+01 -9.07462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45339e+04 -1.51284e+04 -1.25081e+05 3.15883e+04 -9.34924e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 -7.05336e+01 1.97900e-04 DD step 10365999 load imb.: force 22.9% Step Time Lambda 10366000 207320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92537e+03 1.22088e+04 4.13789e+01 7.72913e+01 -9.08213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51144e+04 -1.51434e+04 -1.25826e+05 3.15035e+04 -9.43227e+04 Temperature Pressure (bar) Constr. rmsd 3.01346e+02 9.43993e+00 1.87391e-04 DD step 10366499 load imb.: force 20.0% Step Time Lambda 10366500 207330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94725e+03 1.20526e+04 4.44280e+01 8.56078e+01 -9.15588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41872e+04 -1.52247e+04 -1.25841e+05 3.16408e+04 -9.42001e+04 Temperature Pressure (bar) Constr. rmsd 3.02659e+02 -2.64290e+01 2.06471e-04 DD step 10366999 load imb.: force 18.0% Step Time Lambda 10367000 207340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14899e+03 1.22308e+04 3.26842e+01 6.49948e+01 -9.07282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49428e+04 -1.53015e+04 -1.25495e+05 3.16371e+04 -9.38580e+04 Temperature Pressure (bar) Constr. rmsd 3.02624e+02 4.29199e+01 1.89642e-04 DD step 10367499 load imb.: force 20.2% Step Time Lambda 10367500 207350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97935e+03 1.22712e+04 3.51371e+01 9.00313e+01 -9.08310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40598e+04 -1.52977e+04 -1.24813e+05 3.16490e+04 -9.31637e+04 Temperature Pressure (bar) Constr. rmsd 3.02738e+02 5.17143e+01 2.07011e-04 DD step 10367999 load imb.: force 22.5% Step Time Lambda 10368000 207360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13618e+03 1.23997e+04 3.26836e+01 4.05279e+01 -9.11261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51917e+04 -1.53557e+04 -1.26064e+05 3.13378e+04 -9.47265e+04 Temperature Pressure (bar) Constr. rmsd 2.99761e+02 2.21455e+01 1.93082e-04 DD step 10368499 load imb.: force 19.5% Step Time Lambda 10368500 207370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26647e+03 1.20192e+04 4.06025e+01 7.81825e+01 -9.10091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46185e+04 -1.52135e+04 -1.25437e+05 3.10898e+04 -9.43468e+04 Temperature Pressure (bar) Constr. rmsd 2.97389e+02 -2.28841e+01 2.00661e-04 DD step 10368999 load imb.: force 18.3% Step Time Lambda 10369000 207380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12802e+03 1.24125e+04 2.96563e+01 6.93433e+01 -9.14257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48601e+04 -1.53072e+04 -1.25954e+05 3.18453e+04 -9.41082e+04 Temperature Pressure (bar) Constr. rmsd 3.04616e+02 -1.53552e+01 2.00778e-04 DD step 10369499 load imb.: force 19.4% Step Time Lambda 10369500 207390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03670e+03 1.22546e+04 2.99343e+01 7.84856e+01 -9.15079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52593e+04 -1.52467e+04 -1.26614e+05 3.15171e+04 -9.50971e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 -1.21656e+01 1.95404e-04 DD step 10369999 load imb.: force 20.0% Step Time Lambda 10370000 207400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02034e+03 1.25110e+04 3.07281e+01 6.26532e+01 -9.09935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52498e+04 -1.53754e+04 -1.25994e+05 3.16352e+04 -9.43586e+04 Temperature Pressure (bar) Constr. rmsd 3.02606e+02 -1.02104e+01 1.95527e-04 DD step 10370499 load imb.: force 21.8% Step Time Lambda 10370500 207410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91858e+03 1.22879e+04 5.01612e+01 5.92216e+01 -9.09284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56494e+04 -1.51607e+04 -1.26423e+05 3.14125e+04 -9.50103e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 2.45644e+01 1.99117e-04 DD step 10370999 load imb.: force 19.5% Step Time Lambda 10371000 207420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11800e+03 1.19285e+04 4.17851e+01 7.78479e+01 -9.10422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41666e+04 -1.50717e+04 -1.25114e+05 3.13197e+04 -9.37946e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 -6.11357e+01 1.97314e-04 DD step 10371499 load imb.: force 19.7% Step Time Lambda 10371500 207430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05436e+03 1.22935e+04 3.53732e+01 5.36737e+01 -9.15631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48708e+04 -1.53274e+04 -1.26324e+05 3.09763e+04 -9.53481e+04 Temperature Pressure (bar) Constr. rmsd 2.96303e+02 2.74284e+01 1.88498e-04 DD step 10371999 load imb.: force 15.4% Step Time Lambda 10372000 207440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99451e+03 1.24553e+04 3.68366e+01 5.19349e+01 -9.09917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49547e+04 -1.53197e+04 -1.25728e+05 3.16032e+04 -9.41244e+04 Temperature Pressure (bar) Constr. rmsd 3.02300e+02 -1.91401e+01 2.04841e-04 DD step 10372499 load imb.: force 19.2% Step Time Lambda 10372500 207450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03977e+03 1.21631e+04 4.17767e+01 8.39199e+01 -9.09061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44321e+04 -1.52862e+04 -1.25296e+05 3.11841e+04 -9.41118e+04 Temperature Pressure (bar) Constr. rmsd 2.98291e+02 4.94435e+01 1.88243e-04 DD step 10372999 load imb.: force 18.6% Step Time Lambda 10373000 207460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00116e+03 1.23209e+04 4.24880e+01 5.77556e+01 -9.16203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49518e+04 -1.52843e+04 -1.26434e+05 3.13239e+04 -9.51102e+04 Temperature Pressure (bar) Constr. rmsd 2.99629e+02 1.50711e+01 1.99514e-04 DD step 10373499 load imb.: force 21.9% Step Time Lambda 10373500 207470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08884e+03 1.21063e+04 2.34001e+01 6.09439e+01 -9.10629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44093e+04 -1.51193e+04 -1.25312e+05 3.12687e+04 -9.40433e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 -3.29353e+00 1.97231e-04 DD step 10373999 load imb.: force 19.0% Step Time Lambda 10374000 207480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92264e+03 1.23983e+04 4.42845e+01 7.47804e+01 -9.10089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47424e+04 -1.52230e+04 -1.25534e+05 3.19658e+04 -9.35684e+04 Temperature Pressure (bar) Constr. rmsd 3.05769e+02 -2.38476e+01 2.01647e-04 DD step 10374499 load imb.: force 20.2% Step Time Lambda 10374500 207490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08256e+03 1.24651e+04 3.79763e+01 6.88009e+01 -9.10958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50345e+04 -1.52723e+04 -1.25748e+05 3.15445e+04 -9.42037e+04 Temperature Pressure (bar) Constr. rmsd 3.01738e+02 -7.83173e+01 1.92962e-04 DD step 10374999 load imb.: force 19.1% Step Time Lambda 10375000 207500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13207e+03 1.21540e+04 1.85308e+01 4.14262e+01 -9.10251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46946e+04 -1.52518e+04 -1.25626e+05 3.16199e+04 -9.40056e+04 Temperature Pressure (bar) Constr. rmsd 3.02460e+02 -8.50240e+01 2.01158e-04 DD step 10375499 load imb.: force 19.8% Step Time Lambda 10375500 207510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17871e+03 1.20400e+04 2.79847e+01 5.40120e+01 -9.05275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42368e+04 -1.52598e+04 -1.24723e+05 3.14801e+04 -9.32433e+04 Temperature Pressure (bar) Constr. rmsd 3.01123e+02 -3.59376e+01 1.98528e-04 DD step 10375999 load imb.: force 18.2% Step Time Lambda 10376000 207520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98233e+03 1.23058e+04 2.72240e+01 6.29840e+01 -9.08920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49514e+04 -1.53303e+04 -1.25795e+05 3.18717e+04 -9.39237e+04 Temperature Pressure (bar) Constr. rmsd 3.04868e+02 9.75504e+00 1.98279e-04 DD step 10376499 load imb.: force 18.5% Step Time Lambda 10376500 207530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98581e+03 1.21696e+04 2.60364e+01 6.79680e+01 -9.12219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43089e+04 -1.51197e+04 -1.25401e+05 3.11184e+04 -9.42827e+04 Temperature Pressure (bar) Constr. rmsd 2.97663e+02 -1.11007e+01 1.97018e-04 DD step 10376999 load imb.: force 18.2% Step Time Lambda 10377000 207540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99873e+03 1.19660e+04 2.87591e+01 5.78851e+01 -9.09390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49298e+04 -1.52340e+04 -1.26051e+05 3.16523e+04 -9.43990e+04 Temperature Pressure (bar) Constr. rmsd 3.02770e+02 1.69573e+01 2.00550e-04 DD step 10377499 load imb.: force 18.2% Step Time Lambda 10377500 207550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23905e+03 1.23512e+04 2.86439e+01 6.66796e+01 -9.12825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48398e+04 -1.54353e+04 -1.25872e+05 3.12064e+04 -9.46657e+04 Temperature Pressure (bar) Constr. rmsd 2.98504e+02 3.19948e+01 1.82797e-04 DD step 10377999 load imb.: force 17.4% Step Time Lambda 10378000 207560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97148e+03 1.22431e+04 2.52340e+01 5.61297e+01 -9.13150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44418e+04 -1.52598e+04 -1.25721e+05 3.16551e+04 -9.40656e+04 Temperature Pressure (bar) Constr. rmsd 3.02797e+02 9.46616e+00 1.98427e-04 DD step 10378499 load imb.: force 20.5% Step Time Lambda 10378500 207570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12105e+03 1.23545e+04 3.02930e+01 7.50990e+01 -9.09006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46625e+04 -1.51922e+04 -1.25174e+05 3.14661e+04 -9.37083e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 2.39727e+01 2.13061e-04 DD step 10378999 load imb.: force 19.6% Step Time Lambda 10379000 207580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01772e+03 1.23758e+04 2.76041e+01 5.76125e+01 -9.11300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48917e+04 -1.52396e+04 -1.25783e+05 3.13925e+04 -9.43901e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 8.44398e+00 1.94590e-04 DD step 10379499 load imb.: force 17.6% Step Time Lambda 10379500 207590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03359e+03 1.23506e+04 3.68983e+01 7.95961e+01 -9.07739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51030e+04 -1.52086e+04 -1.25585e+05 3.11943e+04 -9.43905e+04 Temperature Pressure (bar) Constr. rmsd 2.98388e+02 1.42238e+01 1.79801e-04 DD step 10379999 load imb.: force 18.3% Step Time Lambda 10380000 207600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21354e+03 1.21408e+04 3.91634e+01 6.59054e+01 -9.05620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54464e+04 -1.52486e+04 -1.25798e+05 3.16367e+04 -9.41608e+04 Temperature Pressure (bar) Constr. rmsd 3.02621e+02 9.28258e+01 1.99908e-04 DD step 10380499 load imb.: force 16.9% Step Time Lambda 10380500 207610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13162e+03 1.24062e+04 2.86239e+01 5.41357e+01 -9.13019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46069e+04 -1.53051e+04 -1.25593e+05 3.15797e+04 -9.40137e+04 Temperature Pressure (bar) Constr. rmsd 3.02075e+02 4.25579e+01 2.02397e-04 DD step 10380999 load imb.: force 19.2% Step Time Lambda 10381000 207620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15355e+03 1.21788e+04 2.44787e+01 5.84886e+01 -9.13945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44643e+04 -1.51952e+04 -1.25639e+05 3.15481e+04 -9.40906e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 8.10061e+00 2.02125e-04 DD step 10381499 load imb.: force 19.3% Step Time Lambda 10381500 207630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28535e+03 1.22768e+04 3.53391e+01 5.04695e+01 -9.07334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51843e+04 -1.53980e+04 -1.25668e+05 3.14375e+04 -9.42303e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 3.90650e+01 1.87139e-04 DD step 10381999 load imb.: force 19.7% Step Time Lambda 10382000 207640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02079e+03 1.21958e+04 2.17832e+01 8.52416e+01 -9.10968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46583e+04 -1.52700e+04 -1.25701e+05 3.15083e+04 -9.41932e+04 Temperature Pressure (bar) Constr. rmsd 3.01392e+02 4.47203e+00 1.98447e-04 DD step 10382499 load imb.: force 19.9% Step Time Lambda 10382500 207650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17464e+03 1.23849e+04 2.08851e+01 6.44763e+01 -9.08771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51248e+04 -1.52478e+04 -1.25605e+05 3.14652e+04 -9.41395e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 1.45119e+02 1.92476e-04 DD step 10382999 load imb.: force 18.3% Step Time Lambda 10383000 207660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13221e+03 1.22477e+04 3.64032e+01 7.27571e+01 -9.10496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44074e+04 -1.52770e+04 -1.25245e+05 3.10450e+04 -9.42000e+04 Temperature Pressure (bar) Constr. rmsd 2.96961e+02 -5.54223e+01 1.98097e-04 DD step 10383499 load imb.: force 16.4% Step Time Lambda 10383500 207670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98622e+03 1.24705e+04 3.21224e+01 6.09206e+01 -9.09925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49230e+04 -1.52811e+04 -1.25647e+05 3.09707e+04 -9.46762e+04 Temperature Pressure (bar) Constr. rmsd 2.96250e+02 -2.44723e+01 2.02363e-04 DD step 10383999 load imb.: force 19.3% Step Time Lambda 10384000 207680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19656e+03 1.22689e+04 3.20350e+01 6.23282e+01 -9.06338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53120e+04 -1.53431e+04 -1.25729e+05 3.10046e+04 -9.47245e+04 Temperature Pressure (bar) Constr. rmsd 2.96574e+02 7.50901e+00 1.94146e-04 DD step 10384499 load imb.: force 20.2% Step Time Lambda 10384500 207690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19179e+03 1.22716e+04 3.11646e+01 7.55801e+01 -9.12615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49430e+04 -1.54260e+04 -1.26060e+05 3.13613e+04 -9.46990e+04 Temperature Pressure (bar) Constr. rmsd 2.99986e+02 1.73808e+01 1.92817e-04 DD step 10384999 load imb.: force 17.8% Step Time Lambda 10385000 207700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24128e+03 1.22047e+04 3.14793e+01 7.47059e+01 -9.05680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51240e+04 -1.54505e+04 -1.25590e+05 3.10893e+04 -9.45010e+04 Temperature Pressure (bar) Constr. rmsd 2.97384e+02 -2.75006e+01 1.95311e-04 DD step 10385499 load imb.: force 18.0% Step Time Lambda 10385500 207710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03849e+03 1.23545e+04 3.30635e+01 6.67327e+01 -9.07334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49083e+04 -1.52987e+04 -1.25448e+05 3.13374e+04 -9.41103e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 -8.63263e+01 1.91382e-04 DD step 10385999 load imb.: force 20.0% Step Time Lambda 10386000 207720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99035e+03 1.22452e+04 2.70823e+01 6.64717e+01 -9.10828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44097e+04 -1.52994e+04 -1.25463e+05 3.11420e+04 -9.43208e+04 Temperature Pressure (bar) Constr. rmsd 2.97888e+02 8.04737e+00 1.94005e-04 DD step 10386499 load imb.: force 17.9% Step Time Lambda 10386500 207730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07029e+03 1.24456e+04 3.07706e+01 5.59795e+01 -9.06895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52934e+04 -1.53787e+04 -1.25759e+05 3.12079e+04 -9.45511e+04 Temperature Pressure (bar) Constr. rmsd 2.98519e+02 4.92922e+01 2.02400e-04 DD step 10386999 load imb.: force 19.2% Step Time Lambda 10387000 207740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11539e+03 1.25308e+04 1.23584e+01 6.79281e+01 -9.05840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50277e+04 -1.53660e+04 -1.25251e+05 3.16766e+04 -9.35747e+04 Temperature Pressure (bar) Constr. rmsd 3.03002e+02 7.71226e+00 2.01095e-04 DD step 10387499 load imb.: force 18.8% Step Time Lambda 10387500 207750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98482e+03 1.23965e+04 2.41519e+01 4.54718e+01 -9.06205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50238e+04 -1.52892e+04 -1.25482e+05 3.13007e+04 -9.41817e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 -7.21439e+01 1.88272e-04 DD step 10387999 load imb.: force 20.3% Step Time Lambda 10388000 207760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02528e+03 1.23373e+04 3.80763e+01 5.55840e+01 -9.15809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45672e+04 -1.52796e+04 -1.25971e+05 3.16700e+04 -9.43015e+04 Temperature Pressure (bar) Constr. rmsd 3.02939e+02 -6.15969e+01 2.02539e-04 DD step 10388499 load imb.: force 21.1% Step Time Lambda 10388500 207770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07693e+03 1.23529e+04 3.03179e+01 7.93497e+01 -9.08685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49585e+04 -1.53294e+04 -1.25617e+05 3.13272e+04 -9.42896e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 7.14356e+01 2.01785e-04 DD step 10388999 load imb.: force 20.4% Step Time Lambda 10389000 207780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03214e+03 1.24426e+04 3.84323e+01 5.90459e+01 -9.09022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53763e+04 -1.53905e+04 -1.26097e+05 3.12114e+04 -9.48855e+04 Temperature Pressure (bar) Constr. rmsd 2.98552e+02 8.58647e+01 1.98179e-04 DD step 10389499 load imb.: force 20.0% Step Time Lambda 10389500 207790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09325e+03 1.21542e+04 3.09977e+01 4.60771e+01 -9.08863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47320e+04 -1.52439e+04 -1.25538e+05 3.10400e+04 -9.44977e+04 Temperature Pressure (bar) Constr. rmsd 2.96912e+02 1.77284e+01 1.90743e-04 DD step 10389999 load imb.: force 19.1% Step Time Lambda 10390000 207800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21275e+03 1.23803e+04 3.62369e+01 6.99256e+01 -9.12764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42447e+04 -1.53012e+04 -1.25123e+05 3.15382e+04 -9.35849e+04 Temperature Pressure (bar) Constr. rmsd 3.01678e+02 -2.86177e+01 2.14713e-04 DD step 10390499 load imb.: force 21.0% Step Time Lambda 10390500 207810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18453e+03 1.20220e+04 2.57851e+01 4.89236e+01 -9.10730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45183e+04 -1.52343e+04 -1.25544e+05 3.14539e+04 -9.40905e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 -4.42621e+01 1.98248e-04 DD step 10390999 load imb.: force 19.8% Step Time Lambda 10391000 207820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11483e+03 1.23635e+04 3.68560e+01 6.24981e+01 -9.11218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51156e+04 -1.52964e+04 -1.25956e+05 3.15262e+04 -9.44299e+04 Temperature Pressure (bar) Constr. rmsd 3.01563e+02 1.92658e+01 2.03523e-04 DD step 10391499 load imb.: force 19.3% Step Time Lambda 10391500 207830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31517e+03 1.21030e+04 2.92378e+01 7.80048e+01 -9.13155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46984e+04 -1.52864e+04 -1.25775e+05 3.14562e+04 -9.43188e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 -4.45854e+01 1.98047e-04 DD step 10391999 load imb.: force 20.4% Step Time Lambda 10392000 207840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16043e+03 1.25292e+04 2.88351e+01 6.89433e+01 -9.12090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50410e+04 -1.53057e+04 -1.25768e+05 3.12248e+04 -9.45434e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 -1.22317e+02 2.04396e-04 DD step 10392499 load imb.: force 19.8% Step Time Lambda 10392500 207850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33722e+03 1.21989e+04 2.24451e+01 5.36633e+01 -9.09840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48184e+04 -1.51979e+04 -1.25388e+05 3.15426e+04 -9.38455e+04 Temperature Pressure (bar) Constr. rmsd 3.01720e+02 4.67496e+01 2.02433e-04 DD step 10392999 load imb.: force 17.4% Step Time Lambda 10393000 207860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34739e+03 1.23368e+04 4.10067e+01 5.74893e+01 -9.08878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47792e+04 -1.52769e+04 -1.25161e+05 3.18286e+04 -9.33327e+04 Temperature Pressure (bar) Constr. rmsd 3.04456e+02 -3.77190e+01 1.98932e-04 DD step 10393499 load imb.: force 18.6% Step Time Lambda 10393500 207870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05181e+03 1.24873e+04 2.95997e+01 5.92352e+01 -9.11397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52205e+04 -1.53275e+04 -1.26060e+05 3.21620e+04 -9.38978e+04 Temperature Pressure (bar) Constr. rmsd 3.07645e+02 4.11844e+01 2.06825e-04 DD step 10393999 load imb.: force 19.7% Step Time Lambda 10394000 207880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11332e+03 1.22978e+04 3.58922e+01 8.55160e+01 -9.11671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47696e+04 -1.52360e+04 -1.25640e+05 3.19012e+04 -9.37390e+04 Temperature Pressure (bar) Constr. rmsd 3.05150e+02 2.37183e+01 1.99623e-04 DD step 10394499 load imb.: force 18.9% Step Time Lambda 10394500 207890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93554e+03 1.22493e+04 3.78736e+01 6.56066e+01 -9.12438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47788e+04 -1.51964e+04 -1.25931e+05 3.13115e+04 -9.46192e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 -3.01650e+01 1.92820e-04 DD step 10394999 load imb.: force 19.3% Step Time Lambda 10395000 207900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98075e+03 1.24383e+04 3.26575e+01 7.03800e+01 -9.12601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50521e+04 -1.52748e+04 -1.26065e+05 3.17240e+04 -9.43410e+04 Temperature Pressure (bar) Constr. rmsd 3.03455e+02 6.20584e+01 2.01355e-04 DD step 10395499 load imb.: force 17.7% Step Time Lambda 10395500 207910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03818e+03 1.23135e+04 2.59546e+01 5.95567e+01 -9.08608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50677e+04 -1.53325e+04 -1.25824e+05 3.14268e+04 -9.43970e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 -3.74411e+01 2.11284e-04 DD step 10395999 load imb.: force 19.0% Step Time Lambda 10396000 207920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99181e+03 1.22340e+04 2.41056e+01 5.61803e+01 -9.07898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46125e+04 -1.53009e+04 -1.25397e+05 3.11452e+04 -9.42519e+04 Temperature Pressure (bar) Constr. rmsd 2.97919e+02 -1.03402e+02 1.99121e-04 DD step 10396499 load imb.: force 17.9% Step Time Lambda 10396500 207930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16127e+03 1.21901e+04 3.70361e+01 6.78683e+01 -9.07885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50352e+04 -1.53964e+04 -1.25764e+05 3.18416e+04 -9.39222e+04 Temperature Pressure (bar) Constr. rmsd 3.04581e+02 3.76921e+01 1.97815e-04 DD step 10396999 load imb.: force 20.8% Step Time Lambda 10397000 207940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94283e+03 1.22102e+04 4.04594e+01 4.76469e+01 -9.05176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46332e+04 -1.51763e+04 -1.25086e+05 3.18773e+04 -9.32088e+04 Temperature Pressure (bar) Constr. rmsd 3.04921e+02 8.15524e+01 2.05535e-04 DD step 10397499 load imb.: force 19.4% Step Time Lambda 10397500 207950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02846e+03 1.21876e+04 3.14062e+01 4.61925e+01 -9.12245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48845e+04 -1.50869e+04 -1.25902e+05 3.19334e+04 -9.39689e+04 Temperature Pressure (bar) Constr. rmsd 3.05458e+02 -1.90995e+01 2.06464e-04 DD step 10397999 load imb.: force 18.3% Step Time Lambda 10398000 207960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93850e+03 1.23796e+04 2.62033e+01 6.75513e+01 -9.10680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50381e+04 -1.53964e+04 -1.26091e+05 3.12155e+04 -9.48751e+04 Temperature Pressure (bar) Constr. rmsd 2.98592e+02 7.71115e+01 1.98891e-04 DD step 10398499 load imb.: force 16.3% Step Time Lambda 10398500 207970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28422e+03 1.24289e+04 4.13590e+01 6.04840e+01 -9.11190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52949e+04 -1.54296e+04 -1.26029e+05 3.13881e+04 -9.46404e+04 Temperature Pressure (bar) Constr. rmsd 3.00243e+02 -3.55890e+01 1.95386e-04 DD step 10398999 load imb.: force 17.3% Step Time Lambda 10399000 207980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12469e+03 1.24216e+04 2.81545e+01 5.41553e+01 -9.17038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50064e+04 -1.52462e+04 -1.26328e+05 3.16338e+04 -9.46941e+04 Temperature Pressure (bar) Constr. rmsd 3.02592e+02 -7.58858e+01 1.97514e-04 DD step 10399499 load imb.: force 16.5% Step Time Lambda 10399500 207990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21767e+03 1.24167e+04 4.97040e+01 8.47640e+01 -9.05918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48257e+04 -1.52802e+04 -1.24929e+05 3.12095e+04 -9.37193e+04 Temperature Pressure (bar) Constr. rmsd 2.98534e+02 3.10703e+01 2.01017e-04 DD step 10399999 load imb.: force 18.0% Step Time Lambda 10400000 208000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03312e+03 1.23343e+04 2.95928e+01 4.55960e+01 -9.07049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53112e+04 -1.53536e+04 -1.25927e+05 3.17811e+04 -9.41460e+04 Temperature Pressure (bar) Constr. rmsd 3.04002e+02 9.14379e+01 1.92154e-04 DD step 10400499 load imb.: force 19.2% Step Time Lambda 10400500 208010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07251e+03 1.21822e+04 3.42569e+01 5.32084e+01 -9.14621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42478e+04 -1.52245e+04 -1.25592e+05 3.12871e+04 -9.43050e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 -7.56859e+01 2.06965e-04 DD step 10400999 load imb.: force 20.9% Step Time Lambda 10401000 208020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90912e+03 1.21095e+04 4.93930e+01 8.02346e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41487e+04 -1.51199e+04 -1.25178e+05 3.13394e+04 -9.38390e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 -3.97853e+01 1.79059e-04 DD step 10401499 load imb.: force 17.5% Step Time Lambda 10401500 208030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10917e+03 1.23105e+04 4.27180e+01 5.97907e+01 -9.08505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49564e+04 -1.53230e+04 -1.25608e+05 3.12602e+04 -9.43475e+04 Temperature Pressure (bar) Constr. rmsd 2.99019e+02 1.66691e+01 2.05088e-04 DD step 10401999 load imb.: force 21.9% Step Time Lambda 10402000 208040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22458e+03 1.20437e+04 3.08038e+01 4.94271e+01 -9.08964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37837e+04 -1.52011e+04 -1.24533e+05 3.09000e+04 -9.36327e+04 Temperature Pressure (bar) Constr. rmsd 2.95574e+02 -4.51903e+01 1.88536e-04 DD step 10402499 load imb.: force 22.1% Step Time Lambda 10402500 208050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22542e+03 1.23608e+04 4.17180e+01 7.18374e+01 -9.08659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51295e+04 -1.52660e+04 -1.25562e+05 3.11723e+04 -9.43893e+04 Temperature Pressure (bar) Constr. rmsd 2.98178e+02 -1.90877e+01 1.91176e-04 DD step 10402999 load imb.: force 18.4% Step Time Lambda 10403000 208060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12879e+03 1.20806e+04 2.81669e+01 5.98963e+01 -9.10002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47922e+04 -1.52040e+04 -1.25699e+05 3.11059e+04 -9.45931e+04 Temperature Pressure (bar) Constr. rmsd 2.97543e+02 1.06952e+02 2.02620e-04 DD step 10403499 load imb.: force 19.6% Step Time Lambda 10403500 208070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29206e+03 1.20071e+04 3.56841e+01 6.01099e+01 -9.08151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45953e+04 -1.53010e+04 -1.25316e+05 3.18324e+04 -9.34840e+04 Temperature Pressure (bar) Constr. rmsd 3.04492e+02 -3.75696e+01 2.00668e-04 DD step 10403999 load imb.: force 17.3% Step Time Lambda 10404000 208080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84636e+03 1.22914e+04 2.31096e+01 6.86049e+01 -9.17729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48992e+04 -1.51573e+04 -1.26600e+05 3.18163e+04 -9.47837e+04 Temperature Pressure (bar) Constr. rmsd 3.04338e+02 9.20531e+01 1.96421e-04 DD step 10404499 load imb.: force 19.3% Step Time Lambda 10404500 208090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19563e+03 1.20395e+04 3.42048e+01 6.78307e+01 -9.13681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45549e+04 -1.52156e+04 -1.25801e+05 3.09166e+04 -9.48849e+04 Temperature Pressure (bar) Constr. rmsd 2.95732e+02 6.63752e+01 1.87643e-04 DD step 10404999 load imb.: force 19.1% Step Time Lambda 10405000 208100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04392e+03 1.24680e+04 3.68508e+01 5.64490e+01 -9.14634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51816e+04 -1.53811e+04 -1.26421e+05 3.10979e+04 -9.53230e+04 Temperature Pressure (bar) Constr. rmsd 2.97467e+02 -6.17096e+01 1.96064e-04 DD step 10405499 load imb.: force 18.3% Step Time Lambda 10405500 208110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00789e+03 1.20093e+04 3.09927e+01 6.64001e+01 -9.12556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43693e+04 -1.51265e+04 -1.25637e+05 3.16112e+04 -9.40256e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 -4.27933e+01 1.96545e-04 DD step 10405999 load imb.: force 25.1% Step Time Lambda 10406000 208120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13610e+03 1.21611e+04 3.19860e+01 3.26602e+01 -9.16333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43913e+04 -1.52883e+04 -1.25951e+05 3.06614e+04 -9.52898e+04 Temperature Pressure (bar) Constr. rmsd 2.93291e+02 -8.47818e+00 1.97691e-04 DD step 10406499 load imb.: force 17.0% Step Time Lambda 10406500 208130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13023e+03 1.22927e+04 3.26849e+01 4.53952e+01 -9.11979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46721e+04 -1.52963e+04 -1.25665e+05 3.12040e+04 -9.44613e+04 Temperature Pressure (bar) Constr. rmsd 2.98481e+02 3.86724e+01 1.93866e-04 DD step 10406999 load imb.: force 17.3% Step Time Lambda 10407000 208140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04579e+03 1.23213e+04 2.19406e+01 6.00712e+01 -9.08303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54400e+04 -1.53004e+04 -1.26122e+05 3.12666e+04 -9.48549e+04 Temperature Pressure (bar) Constr. rmsd 2.99080e+02 6.58358e+01 1.98474e-04 DD step 10407499 load imb.: force 16.8% Step Time Lambda 10407500 208150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03428e+03 1.21678e+04 3.89477e+01 3.67431e+01 -9.09822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47660e+04 -1.51495e+04 -1.25620e+05 3.17802e+04 -9.38398e+04 Temperature Pressure (bar) Constr. rmsd 3.03993e+02 -4.42783e+01 1.99517e-04 DD step 10407999 load imb.: force 22.4% Step Time Lambda 10408000 208160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00245e+03 1.21800e+04 2.77269e+01 7.20342e+01 -9.05552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54163e+04 -1.53172e+04 -1.26007e+05 3.15599e+04 -9.44467e+04 Temperature Pressure (bar) Constr. rmsd 3.01885e+02 3.38888e+01 1.89908e-04 DD step 10408499 load imb.: force 19.4% Step Time Lambda 10408500 208170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99820e+03 1.21035e+04 3.48755e+01 7.17452e+01 -9.16711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40195e+04 -1.51734e+04 -1.25656e+05 3.18191e+04 -9.38365e+04 Temperature Pressure (bar) Constr. rmsd 3.04365e+02 -8.25528e+01 2.01978e-04 DD step 10408999 load imb.: force 21.5% Step Time Lambda 10409000 208180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98876e+03 1.22458e+04 3.64948e+01 5.22811e+01 -9.13188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46863e+04 -1.53036e+04 -1.25985e+05 3.07520e+04 -9.52333e+04 Temperature Pressure (bar) Constr. rmsd 2.94158e+02 3.46452e+01 1.92429e-04 DD step 10409499 load imb.: force 19.2% Step Time Lambda 10409500 208190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06639e+03 1.23127e+04 2.38143e+01 6.89910e+01 -9.13877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44972e+04 -1.51766e+04 -1.25590e+05 3.14320e+04 -9.41576e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 -5.47802e+01 1.92995e-04 DD step 10409999 load imb.: force 17.5% Step Time Lambda 10410000 208200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00302e+03 1.24670e+04 3.80684e+01 5.43249e+01 -9.10882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45980e+04 -1.52538e+04 -1.25378e+05 3.09328e+04 -9.44448e+04 Temperature Pressure (bar) Constr. rmsd 2.95888e+02 -8.31129e+01 1.90239e-04 DD step 10410499 load imb.: force 16.3% Step Time Lambda 10410500 208210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07645e+03 1.23287e+04 2.56420e+01 6.36058e+01 -9.14208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45455e+04 -1.51210e+04 -1.25593e+05 3.16781e+04 -9.39148e+04 Temperature Pressure (bar) Constr. rmsd 3.03017e+02 1.06431e+02 2.00445e-04 DD step 10410999 load imb.: force 21.0% Step Time Lambda 10411000 208220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88939e+03 1.24639e+04 3.65552e+01 4.28454e+01 -9.11173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52038e+04 -1.52017e+04 -1.26090e+05 3.15374e+04 -9.45527e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 -5.93390e+01 2.02090e-04 DD step 10411499 load imb.: force 20.2% Step Time Lambda 10411500 208230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13444e+03 1.22452e+04 5.20919e+01 3.92244e+01 -9.09067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53318e+04 -1.53157e+04 -1.26083e+05 3.12245e+04 -9.48588e+04 Temperature Pressure (bar) Constr. rmsd 2.98677e+02 -1.68386e+01 1.96443e-04 DD step 10411999 load imb.: force 18.4% Step Time Lambda 10412000 208240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13275e+03 1.22875e+04 2.75145e+01 6.08667e+01 -9.12029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54429e+04 -1.53887e+04 -1.26526e+05 3.13071e+04 -9.52188e+04 Temperature Pressure (bar) Constr. rmsd 2.99467e+02 3.74905e+01 1.89948e-04 DD step 10412499 load imb.: force 18.4% Step Time Lambda 10412500 208250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15904e+03 1.20505e+04 4.76872e+01 5.84626e+01 -9.12655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41939e+04 -1.50171e+04 -1.25161e+05 3.08803e+04 -9.42805e+04 Temperature Pressure (bar) Constr. rmsd 2.95385e+02 4.11869e+01 1.88232e-04 DD step 10412999 load imb.: force 19.6% Step Time Lambda 10413000 208260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97852e+03 1.24092e+04 2.49927e+01 5.95610e+01 -9.14055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48184e+04 -1.52580e+04 -1.26010e+05 3.14249e+04 -9.45848e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 -1.31956e+02 1.87226e-04 DD step 10413499 load imb.: force 17.3% Step Time Lambda 10413500 208270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25350e+03 1.19211e+04 2.19594e+01 6.20414e+01 -9.10842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46951e+04 -1.51808e+04 -1.25702e+05 3.09082e+04 -9.47933e+04 Temperature Pressure (bar) Constr. rmsd 2.95652e+02 4.97762e+01 1.86819e-04 DD step 10413999 load imb.: force 19.8% Step Time Lambda 10414000 208280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99977e+03 1.22702e+04 3.61311e+01 5.46483e+01 -9.06642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47819e+04 -1.53107e+04 -1.25396e+05 3.13689e+04 -9.40271e+04 Temperature Pressure (bar) Constr. rmsd 3.00059e+02 5.63780e+01 1.94944e-04 DD step 10414499 load imb.: force 18.8% Step Time Lambda 10414500 208290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10118e+03 1.21262e+04 2.28985e+01 6.07424e+01 -9.05313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46639e+04 -1.52292e+04 -1.25113e+05 3.19001e+04 -9.32133e+04 Temperature Pressure (bar) Constr. rmsd 3.05140e+02 -2.17347e+01 1.98016e-04 DD step 10414999 load imb.: force 19.1% Step Time Lambda 10415000 208300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22799e+03 1.22619e+04 2.05241e+01 7.06590e+01 -9.12087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48925e+04 -1.53293e+04 -1.25849e+05 3.17459e+04 -9.41035e+04 Temperature Pressure (bar) Constr. rmsd 3.03665e+02 5.83473e+01 1.92225e-04 DD step 10415499 load imb.: force 19.0% Step Time Lambda 10415500 208310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19171e+03 1.21628e+04 2.58856e+01 7.31721e+01 -9.11181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49046e+04 -1.51481e+04 -1.25717e+05 3.09761e+04 -9.47412e+04 Temperature Pressure (bar) Constr. rmsd 2.96301e+02 6.07298e+01 1.90496e-04 DD step 10415999 load imb.: force 19.7% Step Time Lambda 10416000 208320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04216e+03 1.21514e+04 3.57444e+01 6.83014e+01 -9.12908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45279e+04 -1.51747e+04 -1.25696e+05 3.11471e+04 -9.45486e+04 Temperature Pressure (bar) Constr. rmsd 2.97938e+02 1.00127e+02 1.94746e-04 DD step 10416499 load imb.: force 17.3% Step Time Lambda 10416500 208330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13240e+03 1.19545e+04 3.33158e+01 4.94314e+01 -9.14818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41811e+04 -1.50950e+04 -1.25588e+05 3.08401e+04 -9.47481e+04 Temperature Pressure (bar) Constr. rmsd 2.95001e+02 -4.59457e+01 1.83770e-04 DD step 10416999 load imb.: force 20.7% Step Time Lambda 10417000 208340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30970e+03 1.21664e+04 3.26407e+01 5.21081e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46698e+04 -1.52330e+04 -1.25500e+05 3.14751e+04 -9.40252e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 -6.32962e+01 1.92847e-04 DD step 10417499 load imb.: force 18.3% Step Time Lambda 10417500 208350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04292e+03 1.23056e+04 2.08384e+01 5.53076e+01 -9.12053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52258e+04 -1.53114e+04 -1.26318e+05 3.13382e+04 -9.49796e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 2.00602e+01 2.03874e-04 DD step 10417999 load imb.: force 17.7% Step Time Lambda 10418000 208360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06852e+03 1.22942e+04 3.07317e+01 5.63661e+01 -9.14079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53179e+04 -1.53378e+04 -1.26614e+05 3.11466e+04 -9.54673e+04 Temperature Pressure (bar) Constr. rmsd 2.97932e+02 5.24236e+01 1.92163e-04 DD step 10418499 load imb.: force 18.7% Step Time Lambda 10418500 208370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08615e+03 1.23057e+04 3.22313e+01 6.56951e+01 -9.15579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47400e+04 -1.52593e+04 -1.26067e+05 3.16198e+04 -9.44476e+04 Temperature Pressure (bar) Constr. rmsd 3.02459e+02 1.86747e+01 1.95297e-04 DD step 10418999 load imb.: force 18.6% Step Time Lambda 10419000 208380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99213e+03 1.23714e+04 2.63868e+01 6.15624e+01 -9.10159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47763e+04 -1.52926e+04 -1.25633e+05 3.16308e+04 -9.40025e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 -2.60494e+01 1.90864e-04 DD step 10419499 load imb.: force 23.5% Step Time Lambda 10419500 208390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09088e+03 1.23775e+04 2.52418e+01 5.35863e+01 -9.04885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49250e+04 -1.53722e+04 -1.25238e+05 3.21202e+04 -9.31183e+04 Temperature Pressure (bar) Constr. rmsd 3.07245e+02 2.57839e+01 1.99949e-04 DD step 10419999 load imb.: force 17.4% Step Time Lambda 10420000 208400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98434e+03 1.21009e+04 2.40482e+01 4.73010e+01 -9.10288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45144e+04 -1.51728e+04 -1.25559e+05 3.14595e+04 -9.40998e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 9.51798e+01 1.94541e-04 DD step 10420499 load imb.: force 18.6% Step Time Lambda 10420500 208410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32121e+03 1.24970e+04 1.68140e+01 5.28611e+01 -9.10280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52265e+04 -1.54276e+04 -1.25794e+05 3.11892e+04 -9.46051e+04 Temperature Pressure (bar) Constr. rmsd 2.98340e+02 3.02429e+01 1.93891e-04 DD step 10420999 load imb.: force 19.8% Step Time Lambda 10421000 208420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06694e+03 1.21527e+04 2.38826e+01 4.97198e+01 -9.14620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48566e+04 -1.51761e+04 -1.26202e+05 3.15288e+04 -9.46728e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 8.19584e+00 1.93625e-04 DD step 10421499 load imb.: force 22.5% Step Time Lambda 10421500 208430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98100e+03 1.23330e+04 2.18946e+01 6.20067e+01 -9.07643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46370e+04 -1.51907e+04 -1.25194e+05 3.15472e+04 -9.36469e+04 Temperature Pressure (bar) Constr. rmsd 3.01764e+02 2.55088e+01 1.95759e-04 DD step 10421999 load imb.: force 20.5% Step Time Lambda 10422000 208440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11040e+03 1.23067e+04 3.09779e+01 6.74338e+01 -9.08906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49423e+04 -1.53328e+04 -1.25650e+05 3.15000e+04 -9.41502e+04 Temperature Pressure (bar) Constr. rmsd 3.01313e+02 -5.81236e+00 2.03397e-04 DD step 10422499 load imb.: force 18.9% Step Time Lambda 10422500 208450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03146e+03 1.24856e+04 2.49001e+01 6.99364e+01 -9.07305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57542e+04 -1.53449e+04 -1.26218e+05 3.18727e+04 -9.43450e+04 Temperature Pressure (bar) Constr. rmsd 3.04878e+02 1.47139e+01 1.94964e-04 DD step 10422999 load imb.: force 17.5% Step Time Lambda 10423000 208460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99574e+03 1.23464e+04 3.93867e+01 6.46485e+01 -9.03790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54850e+04 -1.51951e+04 -1.25613e+05 3.11789e+04 -9.44341e+04 Temperature Pressure (bar) Constr. rmsd 2.98241e+02 1.18017e+01 1.85084e-04 DD step 10423499 load imb.: force 19.5% Step Time Lambda 10423500 208470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00229e+03 1.24211e+04 2.29275e+01 6.23093e+01 -9.06944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57374e+04 -1.53581e+04 -1.26281e+05 3.18882e+04 -9.43930e+04 Temperature Pressure (bar) Constr. rmsd 3.05026e+02 -5.48974e+01 1.96609e-04 DD step 10423999 load imb.: force 19.0% Step Time Lambda 10424000 208480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08868e+03 1.22695e+04 3.35670e+01 7.00110e+01 -9.12837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40260e+04 -1.51147e+04 -1.24963e+05 3.13373e+04 -9.36253e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 -3.58666e+01 2.00530e-04 DD step 10424499 load imb.: force 22.8% Step Time Lambda 10424500 208490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14808e+03 1.21969e+04 4.73829e+01 4.51114e+01 -9.11507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46059e+04 -1.52127e+04 -1.25532e+05 3.14702e+04 -9.40615e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 -1.58028e+01 1.95981e-04 DD step 10424999 load imb.: force 18.9% Step Time Lambda 10425000 208500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18574e+03 1.22083e+04 4.07004e+01 7.08285e+01 -9.14466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40454e+04 -1.52058e+04 -1.25192e+05 3.17759e+04 -9.34164e+04 Temperature Pressure (bar) Constr. rmsd 3.03952e+02 1.61703e+00 1.98682e-04 DD step 10425499 load imb.: force 23.1% Step Time Lambda 10425500 208510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10444e+03 1.24360e+04 3.32915e+01 6.16814e+01 -9.12779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53361e+04 -1.54783e+04 -1.26457e+05 3.14055e+04 -9.50514e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 -1.40492e+01 1.99720e-04 DD step 10425999 load imb.: force 17.3% Step Time Lambda 10426000 208520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09264e+03 1.25069e+04 3.71672e+01 4.79307e+01 -9.09670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53075e+04 -1.54016e+04 -1.25992e+05 3.15878e+04 -9.44037e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 -2.75568e+01 1.93403e-04 DD step 10426499 load imb.: force 17.1% Step Time Lambda 10426500 208530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21003e+03 1.22980e+04 2.60233e+01 4.20577e+01 -9.09296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52195e+04 -1.51806e+04 -1.25754e+05 3.09221e+04 -9.48314e+04 Temperature Pressure (bar) Constr. rmsd 2.95785e+02 -2.20557e+01 1.93233e-04 DD step 10426999 load imb.: force 23.8% Step Time Lambda 10427000 208540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02118e+03 1.20927e+04 3.23290e+01 4.19965e+01 -9.11866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39137e+04 -1.50303e+04 -1.24942e+05 3.12696e+04 -9.36728e+04 Temperature Pressure (bar) Constr. rmsd 2.99109e+02 -4.07545e+01 1.87745e-04 DD step 10427499 load imb.: force 22.9% Step Time Lambda 10427500 208550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11812e+03 1.22701e+04 4.74153e+01 3.53664e+01 -9.12009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50311e+04 -1.52986e+04 -1.26060e+05 3.10931e+04 -9.49664e+04 Temperature Pressure (bar) Constr. rmsd 2.97421e+02 -2.27218e+01 1.91489e-04 DD step 10427999 load imb.: force 16.3% Step Time Lambda 10428000 208560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12738e+03 1.22530e+04 1.66959e+01 7.46936e+01 -9.13402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47451e+04 -1.51228e+04 -1.25736e+05 3.10230e+04 -9.47133e+04 Temperature Pressure (bar) Constr. rmsd 2.96750e+02 -3.04740e+01 1.96812e-04 DD step 10428499 load imb.: force 19.1% Step Time Lambda 10428500 208570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02974e+03 1.23476e+04 2.61812e+01 5.44019e+01 -9.11842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46321e+04 -1.53009e+04 -1.25659e+05 3.10069e+04 -9.46525e+04 Temperature Pressure (bar) Constr. rmsd 2.96596e+02 -7.08851e+01 1.98677e-04 DD step 10428999 load imb.: force 24.4% Step Time Lambda 10429000 208580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22906e+03 1.23743e+04 2.72209e+01 5.70786e+01 -9.12667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53919e+04 -1.54203e+04 -1.26391e+05 3.12149e+04 -9.51763e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 4.27834e+01 1.95509e-04 DD step 10429499 load imb.: force 18.8% Step Time Lambda 10429500 208590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28982e+03 1.24054e+04 4.01896e+01 6.71601e+01 -9.12329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50634e+04 -1.54915e+04 -1.25985e+05 3.16375e+04 -9.43477e+04 Temperature Pressure (bar) Constr. rmsd 3.02629e+02 -8.74964e+01 1.92911e-04 DD step 10429999 load imb.: force 16.8% Step Time Lambda 10430000 208600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08767e+03 1.23471e+04 1.67296e+01 6.17326e+01 -9.05039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49905e+04 -1.53359e+04 -1.25317e+05 3.19212e+04 -9.33958e+04 Temperature Pressure (bar) Constr. rmsd 3.05342e+02 5.99179e+00 2.03098e-04 DD step 10430499 load imb.: force 21.5% Step Time Lambda 10430500 208610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13630e+03 1.20847e+04 2.33992e+01 7.65763e+01 -9.12297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49436e+04 -1.52996e+04 -1.26152e+05 3.16093e+04 -9.45426e+04 Temperature Pressure (bar) Constr. rmsd 3.02359e+02 -7.94844e+01 2.01510e-04 DD step 10430999 load imb.: force 20.1% Step Time Lambda 10431000 208620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88627e+03 1.24241e+04 5.23532e+01 7.12765e+01 -9.10815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52727e+04 -1.53476e+04 -1.26268e+05 3.17908e+04 -9.44770e+04 Temperature Pressure (bar) Constr. rmsd 3.04094e+02 -4.75562e+01 1.94452e-04 DD step 10431499 load imb.: force 19.5% Step Time Lambda 10431500 208630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97285e+03 1.24092e+04 2.19262e+01 5.64915e+01 -9.09738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53021e+04 -1.52645e+04 -1.26080e+05 3.15417e+04 -9.45382e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 2.46935e+01 1.97601e-04 DD step 10431999 load imb.: force 20.0% Step Time Lambda 10432000 208640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03016e+03 1.22346e+04 3.05588e+01 6.45544e+01 -9.09250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50045e+04 -1.53092e+04 -1.25879e+05 3.10719e+04 -9.48069e+04 Temperature Pressure (bar) Constr. rmsd 2.97218e+02 -4.20749e+01 1.84787e-04 DD step 10432499 load imb.: force 18.1% Step Time Lambda 10432500 208650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94956e+03 1.22265e+04 3.60166e+01 4.62522e+01 -9.15665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44094e+04 -1.51090e+04 -1.25827e+05 3.13455e+04 -9.44812e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 -3.41021e+01 2.10252e-04 DD step 10432999 load imb.: force 19.9% Step Time Lambda 10433000 208660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03377e+03 1.22773e+04 3.36576e+01 8.72768e+01 -9.10158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55260e+04 -1.53484e+04 -1.26458e+05 3.14280e+04 -9.50301e+04 Temperature Pressure (bar) Constr. rmsd 3.00624e+02 8.09279e+00 2.05396e-04 DD step 10433499 load imb.: force 18.7% Step Time Lambda 10433500 208670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95411e+03 1.22441e+04 3.22191e+01 5.09160e+01 -9.07255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57460e+04 -1.53581e+04 -1.26548e+05 3.12806e+04 -9.52677e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 7.29802e+01 2.00114e-04 DD step 10433999 load imb.: force 19.3% Step Time Lambda 10434000 208680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04983e+03 1.22966e+04 3.16989e+01 8.11788e+01 -9.10332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50730e+04 -1.52946e+04 -1.25941e+05 3.15529e+04 -9.43885e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 2.12867e+01 1.96849e-04 DD step 10434499 load imb.: force 20.4% Step Time Lambda 10434500 208690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14657e+03 1.23308e+04 2.50874e+01 8.42984e+01 -9.10395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47811e+04 -1.53464e+04 -1.25580e+05 3.08245e+04 -9.47557e+04 Temperature Pressure (bar) Constr. rmsd 2.94852e+02 -6.37626e+01 1.86134e-04 DD step 10434999 load imb.: force 21.9% Step Time Lambda 10435000 208700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01170e+03 1.21837e+04 3.72065e+01 5.21534e+01 -9.19742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41557e+04 -1.50939e+04 -1.25939e+05 3.13767e+04 -9.45624e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 -1.76282e+01 1.99997e-04 DD step 10435499 load imb.: force 26.1% Step Time Lambda 10435500 208710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96474e+03 1.20270e+04 2.95733e+01 7.87138e+01 -9.16040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49645e+04 -1.50773e+04 -1.26546e+05 3.13681e+04 -9.51777e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 2.33277e+01 1.93606e-04 DD step 10435999 load imb.: force 19.9% Step Time Lambda 10436000 208720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78392e+03 1.21685e+04 3.61834e+01 5.15328e+01 -9.12397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47397e+04 -1.50963e+04 -1.26036e+05 3.06537e+04 -9.53819e+04 Temperature Pressure (bar) Constr. rmsd 2.93217e+02 -9.50285e+00 1.98298e-04 DD step 10436499 load imb.: force 17.5% Step Time Lambda 10436500 208730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00267e+03 1.21211e+04 3.53961e+01 7.37530e+01 -9.03385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49719e+04 -1.53569e+04 -1.25434e+05 3.20261e+04 -9.34082e+04 Temperature Pressure (bar) Constr. rmsd 3.06346e+02 4.10994e+01 2.03795e-04 DD step 10436999 load imb.: force 19.6% Step Time Lambda 10437000 208740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97659e+03 1.21659e+04 2.70313e+01 7.93576e+01 -9.06504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52521e+04 -1.50732e+04 -1.25727e+05 3.14032e+04 -9.43235e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 1.32652e+02 1.98352e-04 DD step 10437499 load imb.: force 18.9% Step Time Lambda 10437500 208750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12373e+03 1.22295e+04 2.57220e+01 5.64239e+01 -9.13001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44267e+04 -1.52390e+04 -1.25530e+05 3.11887e+04 -9.43417e+04 Temperature Pressure (bar) Constr. rmsd 2.98335e+02 -1.69875e+01 1.95002e-04 DD step 10437999 load imb.: force 15.7% Step Time Lambda 10438000 208760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15838e+03 1.21201e+04 2.73867e+01 6.20152e+01 -9.10788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44776e+04 -1.51041e+04 -1.25293e+05 3.10053e+04 -9.42874e+04 Temperature Pressure (bar) Constr. rmsd 2.96581e+02 -7.32900e+01 1.94358e-04 DD step 10438499 load imb.: force 21.1% Step Time Lambda 10438500 208770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11924e+03 1.24165e+04 1.88709e+01 5.53038e+01 -9.12376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51543e+04 -1.52529e+04 -1.26035e+05 3.14692e+04 -9.45656e+04 Temperature Pressure (bar) Constr. rmsd 3.01018e+02 5.93271e+01 1.91000e-04 DD step 10438999 load imb.: force 19.0% Step Time Lambda 10439000 208780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01903e+03 1.22203e+04 2.45027e+01 8.54294e+01 -9.09628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45808e+04 -1.51897e+04 -1.25384e+05 3.06211e+04 -9.47630e+04 Temperature Pressure (bar) Constr. rmsd 2.92906e+02 -4.98483e+01 1.92878e-04 DD step 10439499 load imb.: force 19.9% Step Time Lambda 10439500 208790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03847e+03 1.22032e+04 2.32365e+01 9.23341e+01 -9.11671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50205e+04 -1.52283e+04 -1.26059e+05 3.15679e+04 -9.44907e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 6.42069e+01 1.92197e-04 DD step 10439999 load imb.: force 19.7% Step Time Lambda 10440000 208800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11239e+03 1.22452e+04 3.52545e+01 8.59720e+01 -9.15178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47131e+04 -1.53994e+04 -1.26151e+05 3.16368e+04 -9.45146e+04 Temperature Pressure (bar) Constr. rmsd 3.02622e+02 -4.36219e+01 1.87932e-04 DD step 10440499 load imb.: force 21.5% Step Time Lambda 10440500 208810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02610e+03 1.21748e+04 3.07119e+01 7.51927e+01 -9.12350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44611e+04 -1.52451e+04 -1.25634e+05 3.13222e+04 -9.43122e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 5.60581e+00 2.03537e-04 DD step 10440999 load imb.: force 18.7% Step Time Lambda 10441000 208820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04184e+03 1.20266e+04 4.02164e+01 7.28521e+01 -9.12333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44509e+04 -1.51828e+04 -1.25685e+05 3.17361e+04 -9.39494e+04 Temperature Pressure (bar) Constr. rmsd 3.03571e+02 -1.66192e+01 1.99265e-04 DD step 10441499 load imb.: force 19.7% Step Time Lambda 10441500 208830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05510e+03 1.22614e+04 4.35514e+01 8.29260e+01 -9.12590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51675e+04 -1.51514e+04 -1.26135e+05 3.17777e+04 -9.43572e+04 Temperature Pressure (bar) Constr. rmsd 3.03969e+02 1.33285e+02 1.96823e-04 DD step 10441999 load imb.: force 20.7% Step Time Lambda 10442000 208840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08038e+03 1.22059e+04 2.91982e+01 5.21534e+01 -9.16504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41928e+04 -1.51597e+04 -1.25635e+05 3.09536e+04 -9.46817e+04 Temperature Pressure (bar) Constr. rmsd 2.96086e+02 -3.76102e+01 1.97355e-04 DD step 10442499 load imb.: force 18.0% Step Time Lambda 10442500 208850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13452e+03 1.22229e+04 2.90587e+01 6.46792e+01 -9.09094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48792e+04 -1.52861e+04 -1.25624e+05 3.13018e+04 -9.43218e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 3.79895e+01 1.94477e-04 DD step 10442999 load imb.: force 18.2% Step Time Lambda 10443000 208860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06552e+03 1.23033e+04 4.21269e+01 6.63996e+01 -9.10692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48521e+04 -1.52394e+04 -1.25683e+05 3.15113e+04 -9.41720e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 2.32008e+01 1.95043e-04 DD step 10443499 load imb.: force 21.4% Step Time Lambda 10443500 208870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89438e+03 1.22953e+04 4.77281e+01 7.30747e+01 -9.06197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49948e+04 -1.52728e+04 -1.25577e+05 3.18111e+04 -9.37657e+04 Temperature Pressure (bar) Constr. rmsd 3.04289e+02 7.69889e+01 1.99010e-04 DD step 10443999 load imb.: force 19.1% Step Time Lambda 10444000 208880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12166e+03 1.19770e+04 3.17603e+01 6.39772e+01 -9.13811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46306e+04 -1.51890e+04 -1.26006e+05 3.11203e+04 -9.48861e+04 Temperature Pressure (bar) Constr. rmsd 2.97681e+02 7.37338e+01 1.96159e-04 DD step 10444499 load imb.: force 20.1% Step Time Lambda 10444500 208890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26024e+03 1.22230e+04 2.61169e+01 8.10619e+01 -9.15361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47112e+04 -1.52313e+04 -1.25888e+05 3.14596e+04 -9.44286e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 9.37907e+01 1.99953e-04 DD step 10444999 load imb.: force 23.3% Step Time Lambda 10445000 208900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22664e+03 1.24338e+04 3.32858e+01 5.57406e+01 -9.09628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50035e+04 -1.53508e+04 -1.25568e+05 3.08400e+04 -9.47276e+04 Temperature Pressure (bar) Constr. rmsd 2.95000e+02 6.21697e+00 1.92540e-04 DD step 10445499 load imb.: force 20.8% Step Time Lambda 10445500 208910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95976e+03 1.23543e+04 2.92796e+01 7.74234e+01 -9.03220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50155e+04 -1.52880e+04 -1.25205e+05 3.12680e+04 -9.39367e+04 Temperature Pressure (bar) Constr. rmsd 2.99094e+02 3.52545e+01 1.94662e-04 DD step 10445999 load imb.: force 19.8% Step Time Lambda 10446000 208920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01868e+03 1.22296e+04 2.69438e+01 5.87962e+01 -9.13972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47917e+04 -1.53830e+04 -1.26238e+05 3.08897e+04 -9.53482e+04 Temperature Pressure (bar) Constr. rmsd 2.95475e+02 1.64677e+01 1.94443e-04 DD step 10446499 load imb.: force 18.9% Step Time Lambda 10446500 208930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10486e+03 1.23239e+04 2.62483e+01 6.30328e+01 -9.11300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55792e+04 -1.54312e+04 -1.26622e+05 3.12671e+04 -9.53552e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 2.57552e+01 1.98870e-04 DD step 10446999 load imb.: force 19.6% Step Time Lambda 10447000 208940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12665e+03 1.21205e+04 1.97701e+01 5.75484e+01 -9.09671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44605e+04 -1.53080e+04 -1.25411e+05 3.09707e+04 -9.44405e+04 Temperature Pressure (bar) Constr. rmsd 2.96250e+02 -8.54193e+01 1.91112e-04 DD step 10447499 load imb.: force 19.4% Step Time Lambda 10447500 208950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28844e+03 1.20160e+04 2.37637e+01 5.82099e+01 -9.08794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47706e+04 -1.51027e+04 -1.25366e+05 3.14150e+04 -9.39513e+04 Temperature Pressure (bar) Constr. rmsd 3.00500e+02 2.29320e+01 1.97708e-04 DD step 10447999 load imb.: force 18.9% Step Time Lambda 10448000 208960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23173e+03 1.21439e+04 1.51601e+01 5.83930e+01 -9.10367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44852e+04 -1.50889e+04 -1.25162e+05 3.16421e+04 -9.35195e+04 Temperature Pressure (bar) Constr. rmsd 3.02672e+02 5.26691e+01 1.89445e-04 DD step 10448499 load imb.: force 18.2% Step Time Lambda 10448500 208970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02173e+03 1.24106e+04 2.00500e+01 5.61332e+01 -9.12381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52674e+04 -1.52960e+04 -1.26293e+05 3.13208e+04 -9.49721e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 5.54162e+01 1.99718e-04 DD step 10448999 load imb.: force 21.7% Step Time Lambda 10449000 208980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07281e+03 1.23707e+04 3.16500e+01 6.96102e+01 -9.12018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48758e+04 -1.53349e+04 -1.25868e+05 3.15890e+04 -9.42788e+04 Temperature Pressure (bar) Constr. rmsd 3.02164e+02 4.78826e+01 1.99029e-04 DD step 10449499 load imb.: force 21.7% Step Time Lambda 10449500 208990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17067e+03 1.22334e+04 2.86026e+01 8.21337e+01 -9.15353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45258e+04 -1.52650e+04 -1.25811e+05 3.16887e+04 -9.41226e+04 Temperature Pressure (bar) Constr. rmsd 3.03118e+02 -3.00583e+01 1.92423e-04 DD step 10449999 load imb.: force 19.8% Step Time Lambda 10450000 209000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11582e+03 1.24656e+04 4.29307e+01 5.98048e+01 -9.12069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53812e+04 -1.54049e+04 -1.26309e+05 3.12724e+04 -9.50365e+04 Temperature Pressure (bar) Constr. rmsd 2.99136e+02 -4.89102e+01 1.87913e-04 DD step 10450499 load imb.: force 18.9% Step Time Lambda 10450500 209010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14188e+03 1.23393e+04 3.83064e+01 6.85285e+01 -9.12295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48243e+04 -1.52410e+04 -1.25707e+05 3.13575e+04 -9.43493e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 1.91160e+01 1.89834e-04 DD step 10450999 load imb.: force 18.9% Step Time Lambda 10451000 209020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20689e+03 1.22185e+04 3.47981e+01 5.38270e+01 -9.12300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49583e+04 -1.52659e+04 -1.25940e+05 3.08983e+04 -9.50419e+04 Temperature Pressure (bar) Constr. rmsd 2.95557e+02 2.38171e+01 1.87780e-04 DD step 10451499 load imb.: force 21.3% Step Time Lambda 10451500 209030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10837e+03 1.22755e+04 2.39912e+01 6.53271e+01 -9.11650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44785e+04 -1.53501e+04 -1.25520e+05 3.13883e+04 -9.41321e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 -4.57428e+01 1.97974e-04 DD step 10451999 load imb.: force 19.0% Step Time Lambda 10452000 209040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93364e+03 1.24618e+04 4.11692e+01 6.81076e+01 -9.05097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51843e+04 -1.53373e+04 -1.25527e+05 3.12710e+04 -9.42557e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 -1.94971e+01 1.97509e-04 DD step 10452499 load imb.: force 19.4% Step Time Lambda 10452500 209050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04546e+03 1.22965e+04 2.68478e+01 3.92132e+01 -9.13966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47723e+04 -1.53071e+04 -1.26068e+05 3.18923e+04 -9.41756e+04 Temperature Pressure (bar) Constr. rmsd 3.05065e+02 -1.08167e+00 1.96200e-04 DD step 10452999 load imb.: force 18.9% Step Time Lambda 10453000 209060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08168e+03 1.24075e+04 2.75582e+01 3.81435e+01 -9.09359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47992e+04 -1.53035e+04 -1.25484e+05 3.13988e+04 -9.40849e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 1.30859e+01 1.96556e-04 DD step 10453499 load imb.: force 18.9% Step Time Lambda 10453500 209070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94163e+03 1.21941e+04 3.87106e+01 6.72503e+01 -9.12408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45046e+04 -1.51610e+04 -1.25665e+05 3.08176e+04 -9.48471e+04 Temperature Pressure (bar) Constr. rmsd 2.94786e+02 -4.51103e+01 1.92494e-04 DD step 10453999 load imb.: force 20.1% Step Time Lambda 10454000 209080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92938e+03 1.22548e+04 2.77715e+01 8.12059e+01 -9.08913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42617e+04 -1.51657e+04 -1.25026e+05 3.10590e+04 -9.39666e+04 Temperature Pressure (bar) Constr. rmsd 2.97094e+02 2.40480e+01 1.89961e-04 DD step 10454499 load imb.: force 18.6% Step Time Lambda 10454500 209090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23176e+03 1.24250e+04 3.01639e+01 6.14874e+01 -9.11031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48379e+04 -1.53279e+04 -1.25520e+05 3.12098e+04 -9.43106e+04 Temperature Pressure (bar) Constr. rmsd 2.98537e+02 8.60907e+01 1.93611e-04 DD step 10454999 load imb.: force 17.9% Step Time Lambda 10455000 209100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97344e+03 1.23926e+04 3.32528e+01 4.72079e+01 -9.09746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48316e+04 -1.51916e+04 -1.25551e+05 3.10658e+04 -9.44855e+04 Temperature Pressure (bar) Constr. rmsd 2.97159e+02 -8.05737e+01 1.88405e-04 DD step 10455499 load imb.: force 19.4% Step Time Lambda 10455500 209110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95650e+03 1.21332e+04 3.12404e+01 6.92511e+01 -9.09774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42746e+04 -1.52972e+04 -1.25359e+05 3.12684e+04 -9.40906e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 7.55325e+01 1.93304e-04 DD step 10455999 load imb.: force 20.7% Step Time Lambda 10456000 209120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13892e+03 1.22785e+04 4.04280e+01 9.62175e+01 -9.12170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49627e+04 -1.52493e+04 -1.25875e+05 3.09945e+04 -9.48804e+04 Temperature Pressure (bar) Constr. rmsd 2.96478e+02 4.08186e+01 1.91685e-04 DD step 10456499 load imb.: force 22.5% Step Time Lambda 10456500 209130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07948e+03 1.24317e+04 3.21197e+01 8.13457e+01 -9.06971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48973e+04 -1.53851e+04 -1.25355e+05 3.13431e+04 -9.40118e+04 Temperature Pressure (bar) Constr. rmsd 2.99812e+02 -9.96350e+01 1.88766e-04 DD step 10456999 load imb.: force 18.8% Step Time Lambda 10457000 209140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15551e+03 1.23714e+04 4.50500e+01 6.89084e+01 -9.15475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44635e+04 -1.53896e+04 -1.25760e+05 3.16487e+04 -9.41111e+04 Temperature Pressure (bar) Constr. rmsd 3.02735e+02 -4.32541e+00 1.94802e-04 DD step 10457499 load imb.: force 18.7% Step Time Lambda 10457500 209150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22419e+03 1.24823e+04 3.74610e+01 5.92318e+01 -9.10364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57307e+04 -1.53865e+04 -1.26350e+05 3.19910e+04 -9.43595e+04 Temperature Pressure (bar) Constr. rmsd 3.06009e+02 5.73446e+01 2.03612e-04 DD step 10457999 load imb.: force 18.2% Step Time Lambda 10458000 209160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08879e+03 1.21533e+04 2.49686e+01 5.27939e+01 -9.12530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48636e+04 -1.51190e+04 -1.25916e+05 3.11433e+04 -9.47725e+04 Temperature Pressure (bar) Constr. rmsd 2.97901e+02 1.23432e+01 1.96488e-04 DD step 10458499 load imb.: force 17.1% Step Time Lambda 10458500 209170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01505e+03 1.24433e+04 4.30716e+01 5.29549e+01 -9.10600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50412e+04 -1.51061e+04 -1.25653e+05 3.14294e+04 -9.42235e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 1.02720e+01 2.00481e-04 DD step 10458999 load imb.: force 17.9% Step Time Lambda 10459000 209180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15706e+03 1.23122e+04 2.84011e+01 6.00152e+01 -9.09180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48205e+04 -1.51580e+04 -1.25339e+05 3.15647e+04 -9.37742e+04 Temperature Pressure (bar) Constr. rmsd 3.01932e+02 -4.88440e+01 1.86602e-04 DD step 10459499 load imb.: force 21.4% Step Time Lambda 10459500 209190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10378e+03 1.23224e+04 4.68547e+01 6.50874e+01 -9.03235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52689e+04 -1.53775e+04 -1.25432e+05 3.11377e+04 -9.42940e+04 Temperature Pressure (bar) Constr. rmsd 2.97847e+02 -2.04686e+01 1.98544e-04 DD step 10459999 load imb.: force 22.1% Step Time Lambda 10460000 209200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02173e+03 1.24799e+04 4.10326e+01 5.12757e+01 -9.06089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54526e+04 -1.54133e+04 -1.25881e+05 3.15528e+04 -9.43280e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 8.43984e+01 2.04569e-04 DD step 10460499 load imb.: force 17.7% Step Time Lambda 10460500 209210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39369e+03 1.23357e+04 4.42506e+01 6.30466e+01 -9.06345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51890e+04 -1.53080e+04 -1.25295e+05 3.13900e+04 -9.39048e+04 Temperature Pressure (bar) Constr. rmsd 3.00261e+02 -1.79760e+01 2.10987e-04 DD step 10460999 load imb.: force 17.5% Step Time Lambda 10461000 209220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13250e+03 1.22677e+04 2.55527e+01 8.01255e+01 -9.10959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48268e+04 -1.53395e+04 -1.25756e+05 3.17002e+04 -9.40562e+04 Temperature Pressure (bar) Constr. rmsd 3.03228e+02 -6.26485e+01 1.98683e-04 DD step 10461499 load imb.: force 25.0% Step Time Lambda 10461500 209230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04436e+03 1.22531e+04 2.82989e+01 6.62204e+01 -9.12627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50862e+04 -1.52793e+04 -1.26236e+05 3.13218e+04 -9.49143e+04 Temperature Pressure (bar) Constr. rmsd 2.99608e+02 2.59156e+01 1.97192e-04 DD step 10461999 load imb.: force 21.0% Step Time Lambda 10462000 209240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17482e+03 1.24193e+04 3.25468e+01 5.99583e+01 -9.10661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51657e+04 -1.52775e+04 -1.25823e+05 3.17797e+04 -9.40431e+04 Temperature Pressure (bar) Constr. rmsd 3.03988e+02 6.41805e+01 1.99243e-04 DD step 10462499 load imb.: force 23.0% Step Time Lambda 10462500 209250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15446e+03 1.21839e+04 3.47868e+01 6.84913e+01 -9.12070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47016e+04 -1.52649e+04 -1.25732e+05 3.13295e+04 -9.44023e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 -7.59359e+00 2.03253e-04 DD step 10462999 load imb.: force 18.9% Step Time Lambda 10463000 209260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06413e+03 1.22405e+04 2.84625e+01 6.73509e+01 -9.09061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53533e+04 -1.52944e+04 -1.26153e+05 3.11847e+04 -9.49685e+04 Temperature Pressure (bar) Constr. rmsd 2.98297e+02 3.78486e+01 1.91558e-04 DD step 10463499 load imb.: force 22.1% Step Time Lambda 10463500 209270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15147e+03 1.21922e+04 3.20656e+01 9.09116e+01 -9.15806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48819e+04 -1.52489e+04 -1.26245e+05 3.14043e+04 -9.48406e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 -6.81004e+01 2.02568e-04 DD step 10463999 load imb.: force 21.5% Step Time Lambda 10464000 209280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15205e+03 1.22489e+04 2.16693e+01 7.55180e+01 -9.15552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45976e+04 -1.52776e+04 -1.25932e+05 3.15307e+04 -9.44014e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 6.93855e+01 2.00210e-04 DD step 10464499 load imb.: force 19.2% Step Time Lambda 10464500 209290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20237e+03 1.23743e+04 2.72596e+01 5.34799e+01 -9.11997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49032e+04 -1.53655e+04 -1.25811e+05 3.10059e+04 -9.48050e+04 Temperature Pressure (bar) Constr. rmsd 2.96587e+02 -3.34251e+00 1.94234e-04 DD step 10464999 load imb.: force 21.0% Step Time Lambda 10465000 209300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07249e+03 1.23839e+04 3.22530e+01 8.33814e+01 -9.07733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46103e+04 -1.53298e+04 -1.25141e+05 3.11525e+04 -9.39890e+04 Temperature Pressure (bar) Constr. rmsd 2.97989e+02 -6.98021e+01 2.00355e-04 DD step 10465499 load imb.: force 18.7% Step Time Lambda 10465500 209310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88298e+03 1.22939e+04 2.15003e+01 8.04467e+01 -9.08588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44661e+04 -1.52282e+04 -1.25274e+05 3.19531e+04 -9.33211e+04 Temperature Pressure (bar) Constr. rmsd 3.05647e+02 -4.11311e+01 1.96492e-04 DD step 10465999 load imb.: force 20.0% Step Time Lambda 10466000 209320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32526e+03 1.22120e+04 4.23717e+01 5.80047e+01 -9.11398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45527e+04 -1.51771e+04 -1.25232e+05 3.11327e+04 -9.40993e+04 Temperature Pressure (bar) Constr. rmsd 2.97799e+02 4.92056e+01 1.93142e-04 DD step 10466499 load imb.: force 20.0% Step Time Lambda 10466500 209330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07628e+03 1.22362e+04 2.99495e+01 6.40573e+01 -9.16305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49054e+04 -1.53127e+04 -1.26442e+05 3.12371e+04 -9.52051e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 -4.35965e+01 1.93028e-04 DD step 10466999 load imb.: force 19.7% Step Time Lambda 10467000 209340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11731e+03 1.22743e+04 3.20817e+01 5.86070e+01 -9.11763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50073e+04 -1.53374e+04 -1.26039e+05 3.13253e+04 -9.47134e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 2.55345e+01 1.96893e-04 DD step 10467499 load imb.: force 21.0% Step Time Lambda 10467500 209350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03016e+03 1.22058e+04 3.92599e+01 6.07753e+01 -9.10675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48233e+04 -1.52626e+04 -1.25817e+05 3.11068e+04 -9.47106e+04 Temperature Pressure (bar) Constr. rmsd 2.97552e+02 7.29624e+01 1.96462e-04 DD step 10467999 load imb.: force 19.9% Step Time Lambda 10468000 209360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11470e+03 1.21948e+04 3.21357e+01 8.09282e+01 -9.18367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46888e+04 -1.52082e+04 -1.26311e+05 3.18496e+04 -9.44615e+04 Temperature Pressure (bar) Constr. rmsd 3.04657e+02 8.82797e+01 2.09404e-04 DD step 10468499 load imb.: force 18.9% Step Time Lambda 10468500 209370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11967e+03 1.23815e+04 5.48221e+01 8.64586e+01 -9.05485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49984e+04 -1.53340e+04 -1.25238e+05 3.12753e+04 -9.39632e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 5.32168e+01 2.10338e-04 DD step 10468999 load imb.: force 22.9% Step Time Lambda 10469000 209380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90216e+03 1.22405e+04 3.60831e+01 7.41269e+01 -9.11204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50485e+04 -1.52225e+04 -1.26139e+05 3.12513e+04 -9.48873e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 2.22305e+01 1.87652e-04 DD step 10469499 load imb.: force 19.3% Step Time Lambda 10469500 209390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04363e+03 1.23623e+04 2.69469e+01 7.35828e+01 -9.13246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51169e+04 -1.53501e+04 -1.26285e+05 3.10650e+04 -9.52202e+04 Temperature Pressure (bar) Constr. rmsd 2.97152e+02 -5.28797e+01 2.01473e-04 DD step 10469999 load imb.: force 22.6% Step Time Lambda 10470000 209400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08212e+03 1.24202e+04 2.75892e+01 6.23673e+01 -9.08654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49484e+04 -1.53506e+04 -1.25572e+05 3.14247e+04 -9.41474e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 7.45629e+00 1.99568e-04 DD step 10470499 load imb.: force 17.7% Step Time Lambda 10470500 209410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92434e+03 1.22443e+04 3.75375e+01 4.68364e+01 -9.13576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49413e+04 -1.52188e+04 -1.26265e+05 3.14442e+04 -9.48205e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 -4.63114e+01 1.99887e-04 DD step 10470999 load imb.: force 20.1% Step Time Lambda 10471000 209420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96157e+03 1.24150e+04 4.49735e+01 6.25873e+01 -9.13875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47268e+04 -1.53227e+04 -1.25953e+05 3.10936e+04 -9.48593e+04 Temperature Pressure (bar) Constr. rmsd 2.97425e+02 -2.55397e+01 1.93239e-04 DD step 10471499 load imb.: force 19.3% Step Time Lambda 10471500 209430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04325e+03 1.21501e+04 4.29517e+01 5.85768e+01 -9.08646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47903e+04 -1.52597e+04 -1.25620e+05 3.07314e+04 -9.48883e+04 Temperature Pressure (bar) Constr. rmsd 2.93961e+02 -3.10808e+00 1.93184e-04 DD step 10471999 load imb.: force 17.7% Step Time Lambda 10472000 209440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00350e+03 1.19577e+04 3.17979e+01 6.39593e+01 -9.14997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35704e+04 -1.51473e+04 -1.25160e+05 3.09760e+04 -9.41845e+04 Temperature Pressure (bar) Constr. rmsd 2.96300e+02 -5.95100e+01 1.87045e-04 DD step 10472499 load imb.: force 19.5% Step Time Lambda 10472500 209450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92764e+03 1.23576e+04 3.75254e+01 5.03227e+01 -9.02921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53466e+04 -1.52791e+04 -1.25545e+05 3.12663e+04 -9.42785e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 6.87179e+01 2.05741e-04 DD step 10472999 load imb.: force 22.6% Step Time Lambda 10473000 209460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08400e+03 1.23877e+04 3.74214e+01 8.22438e+01 -9.14107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49622e+04 -1.53196e+04 -1.26101e+05 3.11466e+04 -9.49545e+04 Temperature Pressure (bar) Constr. rmsd 2.97932e+02 2.22012e+01 2.00996e-04 DD step 10473499 load imb.: force 21.1% Step Time Lambda 10473500 209470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04742e+03 1.23505e+04 3.11538e+01 5.75818e+01 -9.12188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46237e+04 -1.52779e+04 -1.25634e+05 3.13572e+04 -9.42765e+04 Temperature Pressure (bar) Constr. rmsd 2.99947e+02 -2.83480e+01 1.92617e-04 DD step 10473999 load imb.: force 21.4% Step Time Lambda 10474000 209480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91352e+03 1.22484e+04 3.56886e+01 7.53168e+01 -9.18187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42707e+04 -1.51164e+04 -1.25933e+05 3.15129e+04 -9.44201e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 -3.90837e+01 1.87828e-04 DD step 10474499 load imb.: force 18.3% Step Time Lambda 10474500 209490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15685e+03 1.22814e+04 3.17113e+01 7.24003e+01 -9.16695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46708e+04 -1.52777e+04 -1.26076e+05 3.13372e+04 -9.47385e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 -5.90609e+01 2.04764e-04 DD step 10474999 load imb.: force 22.5% Step Time Lambda 10475000 209500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24697e+03 1.24104e+04 4.73172e+01 5.49621e+01 -9.11281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48589e+04 -1.53801e+04 -1.25607e+05 3.11358e+04 -9.44716e+04 Temperature Pressure (bar) Constr. rmsd 2.97829e+02 6.02768e-01 2.06564e-04 DD step 10475499 load imb.: force 21.0% Step Time Lambda 10475500 209510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20191e+03 1.22382e+04 3.17511e+01 7.92967e+01 -9.10958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46960e+04 -1.53286e+04 -1.25569e+05 3.10550e+04 -9.45142e+04 Temperature Pressure (bar) Constr. rmsd 2.97056e+02 6.19418e+01 2.07214e-04 DD step 10475999 load imb.: force 20.7% Step Time Lambda 10476000 209520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07206e+03 1.22469e+04 2.91446e+01 5.97186e+01 -9.11894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46790e+04 -1.52646e+04 -1.25725e+05 3.12314e+04 -9.44939e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 4.99244e+01 1.94743e-04 DD step 10476499 load imb.: force 22.1% Step Time Lambda 10476500 209530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02602e+03 1.21706e+04 3.59153e+01 7.46461e+01 -9.13575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43463e+04 -1.50208e+04 -1.25417e+05 3.15496e+04 -9.38678e+04 Temperature Pressure (bar) Constr. rmsd 3.01787e+02 2.23197e+01 1.86387e-04 DD step 10476999 load imb.: force 22.2% Step Time Lambda 10477000 209540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01599e+03 1.22398e+04 3.13829e+01 4.37679e+01 -9.08594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49061e+04 -1.52114e+04 -1.25646e+05 3.14744e+04 -9.41715e+04 Temperature Pressure (bar) Constr. rmsd 3.01068e+02 1.19749e+01 2.07695e-04 DD step 10477499 load imb.: force 18.6% Step Time Lambda 10477500 209550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85648e+03 1.24306e+04 2.10470e+01 3.97336e+01 -9.12417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51111e+04 -1.52719e+04 -1.26277e+05 3.15820e+04 -9.46949e+04 Temperature Pressure (bar) Constr. rmsd 3.02097e+02 -2.07395e+01 1.96100e-04 DD step 10477999 load imb.: force 22.7% Step Time Lambda 10478000 209560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06737e+03 1.22271e+04 3.28885e+01 7.31593e+01 -9.15339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43964e+04 -1.52683e+04 -1.25798e+05 3.13386e+04 -9.44595e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 -2.14923e+01 1.92285e-04 DD step 10478499 load imb.: force 20.0% Step Time Lambda 10478500 209570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91375e+03 1.20790e+04 2.61678e+01 6.65931e+01 -9.10379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43781e+04 -1.50936e+04 -1.25424e+05 3.17513e+04 -9.36729e+04 Temperature Pressure (bar) Constr. rmsd 3.03717e+02 -2.78911e+01 2.00132e-04 DD step 10478999 load imb.: force 22.1% Step Time Lambda 10479000 209580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88242e+03 1.22848e+04 4.97533e+01 5.94856e+01 -9.03724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52189e+04 -1.52944e+04 -1.25609e+05 3.12953e+04 -9.43139e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 3.88724e+01 2.06459e-04 DD step 10479499 load imb.: force 18.3% Step Time Lambda 10479500 209590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07791e+03 1.21348e+04 4.51011e+01 7.47635e+01 -9.11477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48699e+04 -1.52574e+04 -1.25942e+05 3.12322e+04 -9.47103e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 -2.92016e+01 2.00661e-04 DD step 10479999 load imb.: force 17.7% Step Time Lambda 10480000 209600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07268e+03 1.23747e+04 4.63773e+01 5.71802e+01 -9.04330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53113e+04 -1.53036e+04 -1.25497e+05 3.11438e+04 -9.43533e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 -2.47115e+01 1.96261e-04 DD step 10480499 load imb.: force 19.7% Step Time Lambda 10480500 209610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16443e+03 1.20726e+04 4.01752e+01 6.34103e+01 -9.11714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47585e+04 -1.53111e+04 -1.25900e+05 3.13591e+04 -9.45412e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 -9.28344e+01 2.14216e-04 DD step 10480999 load imb.: force 23.0% Step Time Lambda 10481000 209620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23614e+03 1.21319e+04 2.93122e+01 5.58681e+01 -9.15364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47109e+04 -1.53100e+04 -1.26104e+05 3.11972e+04 -9.49069e+04 Temperature Pressure (bar) Constr. rmsd 2.98417e+02 -1.94816e+01 2.02430e-04 DD step 10481499 load imb.: force 19.3% Step Time Lambda 10481500 209630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10077e+03 1.21125e+04 3.76392e+01 8.78344e+01 -9.10693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41619e+04 -1.51139e+04 -1.25006e+05 3.15217e+04 -9.34847e+04 Temperature Pressure (bar) Constr. rmsd 3.01520e+02 -4.80894e+01 1.94470e-04 DD step 10481999 load imb.: force 18.3% Step Time Lambda 10482000 209640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17972e+03 1.23888e+04 2.73476e+01 6.68898e+01 -9.09705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53788e+04 -1.55446e+04 -1.26231e+05 3.10144e+04 -9.52168e+04 Temperature Pressure (bar) Constr. rmsd 2.96668e+02 -8.28703e+00 1.89081e-04 DD step 10482499 load imb.: force 19.7% Step Time Lambda 10482500 209650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01227e+03 1.21926e+04 3.89454e+01 7.36656e+01 -9.11558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56361e+04 -1.52848e+04 -1.26759e+05 3.10981e+04 -9.56612e+04 Temperature Pressure (bar) Constr. rmsd 2.97468e+02 4.12657e+01 1.94803e-04 DD step 10482999 load imb.: force 20.9% Step Time Lambda 10483000 209660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10396e+03 1.23356e+04 4.79600e+01 6.75948e+01 -9.12080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52674e+04 -1.54288e+04 -1.26349e+05 3.13770e+04 -9.49722e+04 Temperature Pressure (bar) Constr. rmsd 3.00136e+02 4.74223e+01 1.98133e-04 DD step 10483499 load imb.: force 17.4% Step Time Lambda 10483500 209670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97076e+03 1.22632e+04 3.48566e+01 5.68335e+01 -9.06736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48601e+04 -1.52539e+04 -1.25462e+05 3.18519e+04 -9.36100e+04 Temperature Pressure (bar) Constr. rmsd 3.04678e+02 9.70092e+01 1.92852e-04 DD step 10483999 load imb.: force 22.9% Step Time Lambda 10484000 209680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13577e+03 1.25355e+04 2.76226e+01 5.19177e+01 -9.17343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57497e+04 -1.55025e+04 -1.27236e+05 3.17017e+04 -9.55340e+04 Temperature Pressure (bar) Constr. rmsd 3.03242e+02 -1.33392e+01 2.06063e-04 DD step 10484499 load imb.: force 17.6% Step Time Lambda 10484500 209690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15371e+03 1.23374e+04 3.59027e+01 5.47249e+01 -9.12259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55455e+04 -1.53254e+04 -1.26515e+05 3.16256e+04 -9.48895e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 1.41344e+01 2.26505e-04 DD step 10484999 load imb.: force 18.4% Step Time Lambda 10485000 209700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26282e+03 1.21353e+04 2.96521e+01 4.05240e+01 -9.12207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48115e+04 -1.52513e+04 -1.25815e+05 3.13117e+04 -9.45034e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 -4.13319e+01 1.98774e-04 DD step 10485499 load imb.: force 19.2% Step Time Lambda 10485500 209710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94738e+03 1.21023e+04 1.76269e+01 3.99700e+01 -9.12528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44277e+04 -1.51610e+04 -1.25734e+05 3.17187e+04 -9.40154e+04 Temperature Pressure (bar) Constr. rmsd 3.03405e+02 1.52123e+01 2.01978e-04 DD step 10485999 load imb.: force 17.1% Step Time Lambda 10486000 209720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94257e+03 1.21827e+04 3.14310e+01 7.17108e+01 -9.09613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45223e+04 -1.51613e+04 -1.25417e+05 3.13267e+04 -9.40898e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 -1.37605e+01 2.06648e-04 DD step 10486499 load imb.: force 20.6% Step Time Lambda 10486500 209730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06350e+03 1.23200e+04 4.99487e+01 5.12971e+01 -9.16704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51507e+04 -1.53825e+04 -1.26719e+05 3.12481e+04 -9.54707e+04 Temperature Pressure (bar) Constr. rmsd 2.98903e+02 -3.23632e+01 1.97198e-04 DD step 10486999 load imb.: force 16.6% Step Time Lambda 10487000 209740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07209e+03 1.22613e+04 3.57266e+01 4.42377e+01 -9.19658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48923e+04 -1.53299e+04 -1.26775e+05 3.09046e+04 -9.58701e+04 Temperature Pressure (bar) Constr. rmsd 2.95617e+02 -7.70255e+01 1.88027e-04 DD step 10487499 load imb.: force 21.5% Step Time Lambda 10487500 209750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12631e+03 1.20304e+04 2.78219e+01 5.03195e+01 -9.15044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48432e+04 -1.53298e+04 -1.26442e+05 3.09178e+04 -9.55247e+04 Temperature Pressure (bar) Constr. rmsd 2.95744e+02 -3.48050e+01 2.00524e-04 DD step 10487999 load imb.: force 21.9% Step Time Lambda 10488000 209760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12230e+03 1.21163e+04 3.23457e+01 9.20925e+01 -9.18135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45811e+04 -1.52425e+04 -1.26274e+05 3.09307e+04 -9.53435e+04 Temperature Pressure (bar) Constr. rmsd 2.95867e+02 3.14250e+01 1.89982e-04 DD step 10488499 load imb.: force 22.6% Step Time Lambda 10488500 209770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13637e+03 1.23326e+04 3.58134e+01 4.32866e+01 -9.14280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47254e+04 -1.53923e+04 -1.25998e+05 3.12564e+04 -9.47413e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 -1.50682e+01 1.97944e-04 DD step 10488999 load imb.: force 19.2% Step Time Lambda 10489000 209780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85741e+03 1.22416e+04 3.79787e+01 5.96487e+01 -9.17976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50930e+04 -1.52541e+04 -1.26948e+05 3.14231e+04 -9.55248e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 3.15155e+01 1.86902e-04 DD step 10489499 load imb.: force 17.1% Step Time Lambda 10489500 209790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28005e+03 1.22893e+04 2.19847e+01 5.01985e+01 -9.11741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51989e+04 -1.54139e+04 -1.26145e+05 3.12289e+04 -9.49164e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 7.59103e+00 1.88726e-04 DD step 10489999 load imb.: force 18.9% Step Time Lambda 10490000 209800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03972e+03 1.23273e+04 2.91207e+01 6.80228e+01 -9.14546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49448e+04 -1.52845e+04 -1.26220e+05 3.18091e+04 -9.44105e+04 Temperature Pressure (bar) Constr. rmsd 3.04270e+02 -3.61457e+01 1.94735e-04 DD step 10490499 load imb.: force 21.1% Step Time Lambda 10490500 209810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03206e+03 1.20884e+04 3.16322e+01 6.53079e+01 -9.09212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48416e+04 -1.52404e+04 -1.25786e+05 3.13541e+04 -9.44318e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 -3.77611e+01 2.02052e-04 DD step 10490999 load imb.: force 20.3% Step Time Lambda 10491000 209820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15727e+03 1.24051e+04 3.88230e+01 4.47705e+01 -9.11441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51007e+04 -1.54865e+04 -1.26085e+05 3.14864e+04 -9.45990e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 -1.00518e+01 2.03098e-04 DD step 10491499 load imb.: force 20.9% Step Time Lambda 10491500 209830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13229e+03 1.19945e+04 4.69050e+01 6.81097e+01 -9.09254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45909e+04 -1.50912e+04 -1.25366e+05 3.16109e+04 -9.37547e+04 Temperature Pressure (bar) Constr. rmsd 3.02374e+02 5.78405e+01 1.93165e-04 DD step 10491999 load imb.: force 21.8% Step Time Lambda 10492000 209840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05507e+03 1.23024e+04 3.45921e+01 6.83349e+01 -9.11067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58932e+04 -1.53882e+04 -1.26928e+05 3.12466e+04 -9.56812e+04 Temperature Pressure (bar) Constr. rmsd 2.98889e+02 1.11494e+02 2.07105e-04 DD step 10492499 load imb.: force 16.2% Step Time Lambda 10492500 209850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05462e+03 1.21529e+04 2.90213e+01 7.50318e+01 -9.15612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47433e+04 -1.51679e+04 -1.26161e+05 3.10377e+04 -9.51230e+04 Temperature Pressure (bar) Constr. rmsd 2.96891e+02 4.13526e+01 1.95297e-04 DD step 10492999 load imb.: force 18.7% Step Time Lambda 10493000 209860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20020e+03 1.24071e+04 4.27717e+01 6.63332e+01 -9.13328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53278e+04 -1.53672e+04 -1.26311e+05 3.14315e+04 -9.48799e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 -6.55876e+01 1.92714e-04 DD step 10493499 load imb.: force 17.5% Step Time Lambda 10493500 209870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94704e+03 1.21935e+04 2.08811e+01 7.30148e+01 -9.13366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47020e+04 -1.51327e+04 -1.25937e+05 3.13972e+04 -9.45395e+04 Temperature Pressure (bar) Constr. rmsd 3.00330e+02 1.03689e+02 2.02232e-04 DD step 10493999 load imb.: force 16.7% Step Time Lambda 10494000 209880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03975e+03 1.19472e+04 1.97639e+01 7.39870e+01 -9.11627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41134e+04 -1.51370e+04 -1.25332e+05 3.15158e+04 -9.38166e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 5.10826e+01 1.97063e-04 DD step 10494499 load imb.: force 18.5% Step Time Lambda 10494500 209890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01193e+03 1.21451e+04 2.82656e+01 7.74825e+01 -9.12657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51488e+04 -1.51961e+04 -1.26348e+05 3.12548e+04 -9.50930e+04 Temperature Pressure (bar) Constr. rmsd 2.98967e+02 4.44572e+01 1.83253e-04 DD step 10494999 load imb.: force 21.7% Step Time Lambda 10495000 209900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92990e+03 1.22860e+04 3.85749e+01 5.70038e+01 -9.11076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51340e+04 -1.51590e+04 -1.26089e+05 3.11118e+04 -9.49775e+04 Temperature Pressure (bar) Constr. rmsd 2.97599e+02 -5.47735e+00 1.98554e-04 DD step 10495499 load imb.: force 19.6% Step Time Lambda 10495500 209910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26912e+03 1.24305e+04 3.58892e+01 7.70664e+01 -9.08024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46010e+04 -1.52944e+04 -1.24885e+05 3.14765e+04 -9.34088e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 -2.57510e-01 2.02511e-04 DD step 10495999 load imb.: force 18.9% Step Time Lambda 10496000 209920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97567e+03 1.20651e+04 3.92909e+01 7.37874e+01 -9.14489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42815e+04 -1.51395e+04 -1.25716e+05 3.11528e+04 -9.45634e+04 Temperature Pressure (bar) Constr. rmsd 2.97991e+02 -1.18401e+01 1.97445e-04 DD step 10496499 load imb.: force 19.9% Step Time Lambda 10496500 209930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26383e+03 1.24428e+04 3.65986e+01 4.50921e+01 -9.14488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54245e+04 -1.55008e+04 -1.26586e+05 3.12465e+04 -9.53392e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 -6.05569e+01 1.87206e-04 DD step 10496999 load imb.: force 20.3% Step Time Lambda 10497000 209940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24502e+03 1.20338e+04 3.86356e+01 4.63615e+01 -9.15024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49237e+04 -1.53711e+04 -1.26433e+05 3.12233e+04 -9.52101e+04 Temperature Pressure (bar) Constr. rmsd 2.98666e+02 4.49753e+01 1.94363e-04 DD step 10497499 load imb.: force 20.8% Step Time Lambda 10497500 209950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94983e+03 1.20642e+04 3.93077e+01 7.27463e+01 -9.17250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46080e+04 -1.51549e+04 -1.26362e+05 3.11446e+04 -9.52173e+04 Temperature Pressure (bar) Constr. rmsd 2.97913e+02 -2.82238e+01 1.90959e-04 DD step 10497999 load imb.: force 22.0% Step Time Lambda 10498000 209960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02478e+03 1.23308e+04 3.94564e+01 5.90937e+01 -9.08745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50952e+04 -1.53283e+04 -1.25844e+05 3.08953e+04 -9.49485e+04 Temperature Pressure (bar) Constr. rmsd 2.95529e+02 -4.13244e+01 1.94000e-04 DD step 10498499 load imb.: force 18.5% Step Time Lambda 10498500 209970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15960e+03 1.21878e+04 3.60132e+01 8.82049e+01 -9.11134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51742e+04 -1.53832e+04 -1.26199e+05 3.17755e+04 -9.44238e+04 Temperature Pressure (bar) Constr. rmsd 3.03948e+02 -9.14409e+01 1.96305e-04 DD step 10498999 load imb.: force 18.5% Step Time Lambda 10499000 209980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13810e+03 1.24377e+04 2.61905e+01 6.62010e+01 -9.08601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48129e+04 -1.54001e+04 -1.25405e+05 3.17209e+04 -9.36840e+04 Temperature Pressure (bar) Constr. rmsd 3.03426e+02 -8.19516e+01 1.92924e-04 DD step 10499499 load imb.: force 21.6% Step Time Lambda 10499500 209990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25196e+03 1.22902e+04 2.68224e+01 5.88764e+01 -9.12516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50655e+04 -1.52923e+04 -1.25982e+05 3.14227e+04 -9.45588e+04 Temperature Pressure (bar) Constr. rmsd 3.00574e+02 1.09914e-02 1.96620e-04 DD step 10499999 load imb.: force 24.0% Step Time Lambda 10500000 210000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20091e+03 1.20361e+04 3.69159e+01 5.81482e+01 -9.15643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42752e+04 -1.52900e+04 -1.25797e+05 3.11063e+04 -9.46912e+04 Temperature Pressure (bar) Constr. rmsd 2.97547e+02 -1.16307e+02 1.84270e-04 DD step 10500499 load imb.: force 19.4% Step Time Lambda 10500500 210010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26792e+03 1.19101e+04 3.10915e+01 6.77590e+01 -9.15996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38712e+04 -1.51867e+04 -1.25381e+05 3.14613e+04 -9.39194e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 -6.24381e+01 1.85581e-04 DD step 10500999 load imb.: force 19.7% Step Time Lambda 10501000 210020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22711e+03 1.23362e+04 2.18334e+01 4.87094e+01 -9.14991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46253e+04 -1.53471e+04 -1.25838e+05 3.15818e+04 -9.42558e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 -4.33970e+01 1.84296e-04 DD step 10501499 load imb.: force 20.5% Step Time Lambda 10501500 210030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03171e+03 1.21395e+04 2.62784e+01 5.30989e+01 -9.14718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44627e+04 -1.52915e+04 -1.25975e+05 3.17838e+04 -9.41917e+04 Temperature Pressure (bar) Constr. rmsd 3.04028e+02 -8.23860e-02 1.89938e-04 DD step 10501999 load imb.: force 19.3% Step Time Lambda 10502000 210040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06064e+03 1.22607e+04 4.07237e+01 7.83673e+01 -9.14155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51841e+04 -1.52368e+04 -1.26396e+05 3.14571e+04 -9.49389e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 -3.27429e+01 2.14503e-04 DD step 10502499 load imb.: force 19.6% Step Time Lambda 10502500 210050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17891e+03 1.21989e+04 4.08025e+01 4.66159e+01 -9.18856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46480e+04 -1.52981e+04 -1.26367e+05 3.08493e+04 -9.55172e+04 Temperature Pressure (bar) Constr. rmsd 2.95089e+02 -5.10972e+01 1.88216e-04 DD step 10502999 load imb.: force 18.0% Step Time Lambda 10503000 210060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98891e+03 1.23176e+04 3.00761e+01 5.62231e+01 -9.08047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48319e+04 -1.52697e+04 -1.25513e+05 3.13637e+04 -9.41497e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 8.90444e+01 1.96117e-04 DD step 10503499 load imb.: force 21.0% Step Time Lambda 10503500 210070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92581e+03 1.20812e+04 3.24323e+01 6.93060e+01 -9.09757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46325e+04 -1.51027e+04 -1.25602e+05 3.14637e+04 -9.41385e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 -7.76686e+00 2.04548e-04 DD step 10503999 load imb.: force 19.5% Step Time Lambda 10504000 210080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90210e+03 1.21598e+04 5.07300e+01 6.38035e+01 -9.14193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54033e+04 -1.51010e+04 -1.26747e+05 3.08290e+04 -9.59182e+04 Temperature Pressure (bar) Constr. rmsd 2.94894e+02 -2.24446e+01 1.87688e-04 DD step 10504499 load imb.: force 19.5% Step Time Lambda 10504500 210090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82814e+03 1.22216e+04 3.82505e+01 8.30561e+01 -9.11522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56179e+04 -1.52806e+04 -1.26879e+05 3.12488e+04 -9.56307e+04 Temperature Pressure (bar) Constr. rmsd 2.98910e+02 3.00754e+01 1.87104e-04 DD step 10504999 load imb.: force 22.9% Step Time Lambda 10505000 210100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82126e+03 1.21566e+04 3.81809e+01 7.74230e+01 -9.05768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50081e+04 -1.51225e+04 -1.25614e+05 3.17269e+04 -9.38870e+04 Temperature Pressure (bar) Constr. rmsd 3.03483e+02 -1.47801e+01 1.95925e-04 DD step 10505499 load imb.: force 23.9% Step Time Lambda 10505500 210110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24781e+03 1.20293e+04 1.99952e+01 6.67060e+01 -9.14980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47961e+04 -1.52390e+04 -1.26169e+05 3.12608e+04 -9.49084e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 5.29356e+01 1.95282e-04 DD step 10505999 load imb.: force 21.1% Step Time Lambda 10506000 210120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10542e+03 1.22349e+04 3.28681e+01 5.41734e+01 -9.08681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46859e+04 -1.53476e+04 -1.25474e+05 3.16964e+04 -9.37779e+04 Temperature Pressure (bar) Constr. rmsd 3.03191e+02 -3.14394e+01 2.17701e-04 DD step 10506499 load imb.: force 20.5% Step Time Lambda 10506500 210130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97215e+03 1.23671e+04 3.45502e+01 8.79909e+01 -9.10498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50297e+04 -1.52081e+04 -1.25826e+05 3.12465e+04 -9.45793e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 -3.65141e-01 1.98542e-04 DD step 10506999 load imb.: force 20.1% Step Time Lambda 10507000 210140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08433e+03 1.20765e+04 2.80871e+01 4.73932e+01 -9.17046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46022e+04 -1.52258e+04 -1.26296e+05 3.09761e+04 -9.53202e+04 Temperature Pressure (bar) Constr. rmsd 2.96302e+02 1.31915e+00 1.96455e-04 DD step 10507499 load imb.: force 20.5% Step Time Lambda 10507500 210150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19796e+03 1.21386e+04 3.70746e+01 5.00856e+01 -9.12863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44237e+04 -1.52633e+04 -1.25550e+05 3.12702e+04 -9.42793e+04 Temperature Pressure (bar) Constr. rmsd 2.99115e+02 -2.79988e+01 1.99696e-04 DD step 10507999 load imb.: force 22.8% Step Time Lambda 10508000 210160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89108e+03 1.22563e+04 3.17919e+01 3.88869e+01 -9.09278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47327e+04 -1.51955e+04 -1.25638e+05 3.11955e+04 -9.44425e+04 Temperature Pressure (bar) Constr. rmsd 2.98400e+02 4.33163e+01 1.93053e-04 DD step 10508499 load imb.: force 24.6% Step Time Lambda 10508500 210170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12806e+03 1.20407e+04 2.22682e+01 1.05253e+02 -9.14612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45543e+04 -1.52292e+04 -1.25948e+05 3.16011e+04 -9.43473e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 1.11971e+01 1.88398e-04 DD step 10508999 load imb.: force 18.7% Step Time Lambda 10509000 210180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06493e+03 1.20762e+04 2.65434e+01 4.45318e+01 -9.12999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44194e+04 -1.52168e+04 -1.25724e+05 3.16344e+04 -9.40895e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 -2.19615e+01 1.97398e-04 DD step 10509499 load imb.: force 17.7% Step Time Lambda 10509500 210190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04972e+03 1.22973e+04 4.17398e+01 9.66427e+01 -9.13633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49256e+04 -1.52613e+04 -1.26065e+05 3.16206e+04 -9.44442e+04 Temperature Pressure (bar) Constr. rmsd 3.02466e+02 -1.11708e+01 1.97037e-04 DD step 10509999 load imb.: force 17.4% Step Time Lambda 10510000 210200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95482e+03 1.20269e+04 3.67169e+01 7.07447e+01 -9.09357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48655e+04 -1.51505e+04 -1.25862e+05 3.14581e+04 -9.44043e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 1.17593e+02 2.04239e-04 DD step 10510499 load imb.: force 20.3% Step Time Lambda 10510500 210210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26133e+03 1.22285e+04 3.36168e+01 4.83843e+01 -9.13731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54543e+04 -1.52849e+04 -1.26540e+05 3.19622e+04 -9.45782e+04 Temperature Pressure (bar) Constr. rmsd 3.05734e+02 9.95778e+01 2.12942e-04 DD step 10510999 load imb.: force 19.1% Step Time Lambda 10511000 210220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01835e+03 1.22625e+04 3.14049e+01 7.71543e+01 -9.13090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51169e+04 -1.51631e+04 -1.26200e+05 3.15766e+04 -9.46230e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 -2.07601e+01 1.94357e-04 DD step 10511499 load imb.: force 18.9% Step Time Lambda 10511500 210230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95989e+03 1.23325e+04 4.97131e+01 8.29961e+01 -9.08547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46391e+04 -1.51316e+04 -1.25200e+05 3.10040e+04 -9.41963e+04 Temperature Pressure (bar) Constr. rmsd 2.96569e+02 -3.03944e+01 1.84803e-04 DD step 10511999 load imb.: force 17.9% Step Time Lambda 10512000 210240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14236e+03 1.21740e+04 3.14699e+01 5.40919e+01 -9.10470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49495e+04 -1.52883e+04 -1.25883e+05 3.13211e+04 -9.45617e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 6.46433e+00 1.95379e-04 DD step 10512499 load imb.: force 19.6% Step Time Lambda 10512500 210250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87711e+03 1.23439e+04 3.77885e+01 8.56887e+01 -9.14514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51001e+04 -1.52276e+04 -1.26435e+05 3.12166e+04 -9.52180e+04 Temperature Pressure (bar) Constr. rmsd 2.98602e+02 -2.52635e+01 1.82671e-04 DD step 10512999 load imb.: force 19.3% Step Time Lambda 10513000 210260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03912e+03 1.20871e+04 4.01952e+01 4.75643e+01 -9.17309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43422e+04 -1.51300e+04 -1.25989e+05 3.15002e+04 -9.44890e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 8.34045e+00 1.93388e-04 DD step 10513499 load imb.: force 19.3% Step Time Lambda 10513500 210270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13231e+03 1.21390e+04 3.20888e+01 5.54956e+01 -9.14843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44671e+04 -1.52391e+04 -1.25832e+05 3.12158e+04 -9.46157e+04 Temperature Pressure (bar) Constr. rmsd 2.98594e+02 1.95783e+00 1.90863e-04 DD step 10513999 load imb.: force 18.5% Step Time Lambda 10514000 210280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16716e+03 1.20104e+04 3.07312e+01 3.64012e+01 -9.17420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49906e+04 -1.51883e+04 -1.26676e+05 3.13334e+04 -9.53429e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 4.57975e+01 1.98407e-04 DD step 10514499 load imb.: force 17.2% Step Time Lambda 10514500 210290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00339e+03 1.23988e+04 3.29563e+01 8.51493e+01 -9.17009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50933e+04 -1.53506e+04 -1.26625e+05 3.13258e+04 -9.52987e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 2.38177e+01 1.85830e-04 DD step 10514999 load imb.: force 19.4% Step Time Lambda 10515000 210300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92264e+03 1.24523e+04 2.20101e+01 7.54636e+01 -9.08012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55079e+04 -1.53216e+04 -1.26158e+05 3.10417e+04 -9.51165e+04 Temperature Pressure (bar) Constr. rmsd 2.96929e+02 4.49068e+01 2.05533e-04 DD step 10515499 load imb.: force 23.0% Step Time Lambda 10515500 210310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12404e+03 1.19894e+04 2.67172e+01 8.91001e+01 -9.07526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55628e+04 -1.51798e+04 -1.26266e+05 3.15659e+04 -9.47000e+04 Temperature Pressure (bar) Constr. rmsd 3.01943e+02 7.81742e+01 1.97287e-04 DD step 10515999 load imb.: force 20.6% Step Time Lambda 10516000 210320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22196e+03 1.25241e+04 2.81450e+01 7.89699e+01 -9.08070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51086e+04 -1.54457e+04 -1.25508e+05 3.14323e+04 -9.40758e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 -7.54912e+01 2.00078e-04 DD step 10516499 load imb.: force 17.8% Step Time Lambda 10516500 210330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23228e+03 1.21327e+04 2.50523e+01 5.49804e+01 -9.13343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50985e+04 -1.53610e+04 -1.26349e+05 3.12033e+04 -9.51456e+04 Temperature Pressure (bar) Constr. rmsd 2.98475e+02 -1.99871e+01 1.93892e-04 DD step 10516999 load imb.: force 23.6% Step Time Lambda 10517000 210340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09028e+03 1.23464e+04 2.33198e+01 5.59937e+01 -9.05160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52592e+04 -1.53327e+04 -1.25592e+05 3.15205e+04 -9.40714e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 8.21936e+01 2.01312e-04 DD step 10517499 load imb.: force 19.3% Step Time Lambda 10517500 210350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16271e+03 1.23492e+04 2.10742e+01 8.90774e+01 -9.08637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51740e+04 -1.53257e+04 -1.25741e+05 3.14144e+04 -9.43269e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 3.99472e+01 2.05370e-04 DD step 10517999 load imb.: force 18.6% Step Time Lambda 10518000 210360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97982e+03 1.20271e+04 2.69713e+01 9.14559e+01 -9.09309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.50962e+04 -1.25526e+05 3.12544e+04 -9.42716e+04 Temperature Pressure (bar) Constr. rmsd 2.98964e+02 3.79317e+01 1.97283e-04 DD step 10518499 load imb.: force 22.0% Step Time Lambda 10518500 210370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08156e+03 1.23721e+04 2.28708e+01 5.54204e+01 -9.05333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52423e+04 -1.53037e+04 -1.25547e+05 3.10643e+04 -9.44829e+04 Temperature Pressure (bar) Constr. rmsd 2.97146e+02 1.71671e+01 1.92268e-04 DD step 10518999 load imb.: force 19.3% Step Time Lambda 10519000 210380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03723e+03 1.20712e+04 3.27938e+01 6.91597e+01 -9.09839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51778e+04 -1.51346e+04 -1.26086e+05 3.14756e+04 -9.46103e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 1.07388e+02 1.96569e-04 DD step 10519499 load imb.: force 18.0% Step Time Lambda 10519500 210390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34608e+03 1.24458e+04 3.63333e+01 6.43258e+01 -9.11555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58842e+04 -1.53676e+04 -1.26515e+05 3.15914e+04 -9.49233e+04 Temperature Pressure (bar) Constr. rmsd 3.02187e+02 8.18979e+01 2.05450e-04 DD step 10519999 load imb.: force 18.3% Step Time Lambda 10520000 210400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00767e+03 1.21489e+04 2.58072e+01 3.83767e+01 -9.12938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50731e+04 -1.52860e+04 -1.26432e+05 3.12362e+04 -9.51959e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 -2.37977e+01 1.88638e-04 DD step 10520499 load imb.: force 20.1% Step Time Lambda 10520500 210410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09675e+03 1.21217e+04 2.91438e+01 5.12831e+01 -9.10927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49886e+04 -1.52052e+04 -1.25988e+05 3.14272e+04 -9.45604e+04 Temperature Pressure (bar) Constr. rmsd 3.00617e+02 -7.56847e+01 1.81857e-04 DD step 10520999 load imb.: force 18.1% Step Time Lambda 10521000 210420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16641e+03 1.20365e+04 2.17186e+01 6.19052e+01 -9.09512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47955e+04 -1.52378e+04 -1.25698e+05 3.16484e+04 -9.40496e+04 Temperature Pressure (bar) Constr. rmsd 3.02732e+02 2.11129e+01 1.96739e-04 DD step 10521499 load imb.: force 21.1% Step Time Lambda 10521500 210430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24190e+03 1.24745e+04 2.57093e+01 6.90657e+01 -9.11163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50708e+04 -1.56025e+04 -1.25978e+05 3.14096e+04 -9.45689e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 -2.55610e+01 1.98013e-04 DD step 10521999 load imb.: force 21.1% Step Time Lambda 10522000 210440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00783e+03 1.25753e+04 2.21366e+01 6.83261e+01 -9.08733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49835e+04 -1.53950e+04 -1.25578e+05 3.15553e+04 -9.40229e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 2.13580e+01 2.06040e-04 DD step 10522499 load imb.: force 19.5% Step Time Lambda 10522500 210450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08406e+03 1.22900e+04 2.88690e+01 5.01109e+01 -9.09373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50754e+04 -1.54389e+04 -1.25999e+05 3.11483e+04 -9.48502e+04 Temperature Pressure (bar) Constr. rmsd 2.97949e+02 1.27142e+02 1.98558e-04 DD step 10522999 load imb.: force 19.0% Step Time Lambda 10523000 210460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03210e+03 1.21116e+04 2.88105e+01 7.41291e+01 -9.09546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44952e+04 -1.52821e+04 -1.25485e+05 3.13451e+04 -9.41401e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 1.22788e+01 1.94185e-04 DD step 10523499 load imb.: force 21.7% Step Time Lambda 10523500 210470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10531e+03 1.22884e+04 2.22950e+01 6.30707e+01 -9.10629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52899e+04 -1.54006e+04 -1.26274e+05 3.17342e+04 -9.45402e+04 Temperature Pressure (bar) Constr. rmsd 3.03553e+02 -1.03809e+01 1.95045e-04 DD step 10523999 load imb.: force 20.2% Step Time Lambda 10524000 210480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06994e+03 1.20344e+04 3.23033e+01 5.68262e+01 -9.14630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45175e+04 -1.52259e+04 -1.26013e+05 3.14390e+04 -9.45740e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 -5.50310e+01 1.93105e-04 DD step 10524499 load imb.: force 20.1% Step Time Lambda 10524500 210490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01915e+03 1.19874e+04 3.04966e+01 5.46645e+01 -9.12597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32880e+04 -1.52380e+04 -1.24694e+05 3.12990e+04 -9.33951e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 -3.23912e+01 1.97671e-04 DD step 10524999 load imb.: force 18.9% Step Time Lambda 10525000 210500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08163e+03 1.21905e+04 1.47154e+01 5.72845e+01 -9.12075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48190e+04 -1.52061e+04 -1.25888e+05 3.12116e+04 -9.46769e+04 Temperature Pressure (bar) Constr. rmsd 2.98554e+02 -1.32597e+01 1.85439e-04 DD step 10525499 load imb.: force 18.6% Step Time Lambda 10525500 210510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24141e+03 1.19153e+04 1.31599e+01 5.50284e+01 -9.17074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47208e+04 -1.51100e+04 -1.26313e+05 3.10985e+04 -9.52148e+04 Temperature Pressure (bar) Constr. rmsd 2.97472e+02 3.86541e+01 1.82824e-04 DD step 10525999 load imb.: force 16.4% Step Time Lambda 10526000 210520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20680e+03 1.22421e+04 1.66940e+01 6.29519e+01 -9.14671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56508e+04 -1.53574e+04 -1.26947e+05 3.09495e+04 -9.59972e+04 Temperature Pressure (bar) Constr. rmsd 2.96047e+02 -2.10564e+01 2.03626e-04 DD step 10526499 load imb.: force 17.5% Step Time Lambda 10526500 210530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12016e+03 1.21584e+04 4.26988e+01 4.41157e+01 -9.17243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38997e+04 -1.52387e+04 -1.25497e+05 3.09640e+04 -9.45335e+04 Temperature Pressure (bar) Constr. rmsd 2.96186e+02 -6.68840e+01 1.93357e-04 DD step 10526999 load imb.: force 23.3% Step Time Lambda 10527000 210540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32439e+03 1.22416e+04 2.47645e+01 6.06053e+01 -9.14065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48733e+04 -1.53383e+04 -1.25967e+05 3.19640e+04 -9.40028e+04 Temperature Pressure (bar) Constr. rmsd 3.05751e+02 1.41924e+01 2.16122e-04 DD step 10527499 load imb.: force 20.3% Step Time Lambda 10527500 210550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94043e+03 1.22214e+04 4.85983e+01 7.31871e+01 -9.12316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47061e+04 -1.51647e+04 -1.25819e+05 3.10669e+04 -9.47519e+04 Temperature Pressure (bar) Constr. rmsd 2.97170e+02 1.13568e+00 1.96767e-04 DD step 10527999 load imb.: force 20.4% Step Time Lambda 10528000 210560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02362e+03 1.21439e+04 2.65504e+01 5.56769e+01 -9.15958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44721e+04 -1.52709e+04 -1.26089e+05 3.13216e+04 -9.47675e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 -1.34360e+01 1.96633e-04 DD step 10528499 load imb.: force 19.5% Step Time Lambda 10528500 210570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20057e+03 1.23808e+04 2.77133e+01 7.23674e+01 -9.11136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52682e+04 -1.53375e+04 -1.26038e+05 3.12977e+04 -9.47401e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 -7.71307e+01 1.95522e-04 DD step 10528999 load imb.: force 17.9% Step Time Lambda 10529000 210580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21955e+03 1.22650e+04 3.84359e+01 5.83735e+01 -9.08874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53063e+04 -1.52521e+04 -1.25864e+05 3.07412e+04 -9.51233e+04 Temperature Pressure (bar) Constr. rmsd 2.94054e+02 2.80328e+01 1.95881e-04 DD step 10529499 load imb.: force 24.0% Step Time Lambda 10529500 210590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08629e+03 1.23709e+04 1.99725e+01 5.87547e+01 -9.15036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41508e+04 -1.53381e+04 -1.25457e+05 3.13012e+04 -9.41554e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 -1.24866e+02 2.06423e-04 DD step 10529999 load imb.: force 17.7% Step Time Lambda 10530000 210600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11494e+03 1.20868e+04 3.45223e+01 5.14413e+01 -9.06156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48435e+04 -1.51150e+04 -1.25286e+05 3.17631e+04 -9.35232e+04 Temperature Pressure (bar) Constr. rmsd 3.03829e+02 2.49534e+01 2.07939e-04 DD step 10530499 load imb.: force 18.7% Step Time Lambda 10530500 210610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14342e+03 1.20369e+04 1.35031e+01 7.10992e+01 -9.11321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46255e+04 -1.52658e+04 -1.25759e+05 3.12634e+04 -9.44952e+04 Temperature Pressure (bar) Constr. rmsd 2.99049e+02 6.39105e+01 2.02067e-04 DD step 10530999 load imb.: force 18.6% Step Time Lambda 10531000 210620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01777e+03 1.23387e+04 2.22698e+01 7.34123e+01 -9.15064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51136e+04 -1.53204e+04 -1.26488e+05 3.18741e+04 -9.46142e+04 Temperature Pressure (bar) Constr. rmsd 3.04891e+02 6.62291e+01 2.06460e-04 DD step 10531499 load imb.: force 19.8% Step Time Lambda 10531500 210630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03660e+03 1.22130e+04 2.36078e+01 9.25742e+01 -9.09876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47179e+04 -1.52137e+04 -1.25553e+05 3.15144e+04 -9.40390e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 7.56152e+00 2.00332e-04 DD step 10531999 load imb.: force 20.2% Step Time Lambda 10532000 210640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06588e+03 1.21326e+04 3.22431e+01 6.69291e+01 -9.18235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46004e+04 -1.51684e+04 -1.26295e+05 3.15008e+04 -9.47939e+04 Temperature Pressure (bar) Constr. rmsd 3.01321e+02 -5.76582e+01 1.96615e-04 DD step 10532499 load imb.: force 24.2% Step Time Lambda 10532500 210650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00083e+03 1.22777e+04 2.56361e+01 5.18413e+01 -9.15229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53873e+04 -1.52981e+04 -1.26852e+05 3.15718e+04 -9.52806e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 -6.67328e+01 1.91986e-04 DD step 10532999 load imb.: force 19.3% Step Time Lambda 10533000 210660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15437e+03 1.22244e+04 2.03946e+01 6.96351e+01 -9.10626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51557e+04 -1.52949e+04 -1.26044e+05 3.10672e+04 -9.49772e+04 Temperature Pressure (bar) Constr. rmsd 2.97172e+02 -6.92296e+01 1.86756e-04 DD step 10533499 load imb.: force 17.2% Step Time Lambda 10533500 210670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94686e+03 1.22846e+04 2.83884e+01 7.13841e+01 -9.13388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46574e+04 -1.52983e+04 -1.25963e+05 3.15075e+04 -9.44558e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 3.96817e+01 1.95728e-04 DD step 10533999 load imb.: force 17.1% Step Time Lambda 10534000 210680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09692e+03 1.22455e+04 2.15842e+01 4.62021e+01 -9.13913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47377e+04 -1.52026e+04 -1.25921e+05 3.13221e+04 -9.45992e+04 Temperature Pressure (bar) Constr. rmsd 2.99611e+02 7.22050e+01 1.88051e-04 DD step 10534499 load imb.: force 21.5% Step Time Lambda 10534500 210690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15899e+03 1.22191e+04 2.97175e+01 5.60925e+01 -9.05180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46832e+04 -1.52601e+04 -1.24997e+05 3.13172e+04 -9.36802e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 -3.96777e+01 1.88097e-04 DD step 10534999 load imb.: force 16.9% Step Time Lambda 10535000 210700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06695e+03 1.21324e+04 2.28607e+01 6.94355e+01 -9.13991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49733e+04 -1.51490e+04 -1.26230e+05 3.17590e+04 -9.44708e+04 Temperature Pressure (bar) Constr. rmsd 3.03790e+02 -4.72131e+01 1.99245e-04 DD step 10535499 load imb.: force 17.9% Step Time Lambda 10535500 210710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05478e+03 1.23703e+04 3.76439e+01 5.15650e+01 -9.05890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49933e+04 -1.52532e+04 -1.25321e+05 3.09554e+04 -9.43658e+04 Temperature Pressure (bar) Constr. rmsd 2.96103e+02 -2.32259e+01 1.80367e-04 DD step 10535999 load imb.: force 19.4% Step Time Lambda 10536000 210720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16669e+03 1.20790e+04 2.48972e+01 7.08121e+01 -9.16446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42275e+04 -1.52350e+04 -1.25766e+05 3.08484e+04 -9.49174e+04 Temperature Pressure (bar) Constr. rmsd 2.95080e+02 -1.79385e+01 1.93879e-04 DD step 10536499 load imb.: force 20.6% Step Time Lambda 10536500 210730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13591e+03 1.22887e+04 3.43217e+01 4.85418e+01 -9.10725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47337e+04 -1.53532e+04 -1.25652e+05 3.14977e+04 -9.41543e+04 Temperature Pressure (bar) Constr. rmsd 3.01291e+02 -9.66626e+01 1.97248e-04 DD step 10536999 load imb.: force 19.1% Step Time Lambda 10537000 210740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07985e+03 1.19609e+04 3.64561e+01 4.37379e+01 -9.13155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43069e+04 -1.52056e+04 -1.25707e+05 3.12402e+04 -9.44669e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 -5.43692e+01 2.05656e-04 DD step 10537499 load imb.: force 20.8% Step Time Lambda 10537500 210750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12694e+03 1.21166e+04 2.37397e+01 6.08323e+01 -9.16938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40963e+04 -1.52200e+04 -1.25682e+05 3.14476e+04 -9.42345e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 5.03169e+01 1.90626e-04 DD step 10537999 load imb.: force 19.3% Step Time Lambda 10538000 210760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05499e+03 1.21567e+04 2.59293e+01 6.42934e+01 -9.13860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44201e+04 -1.52180e+04 -1.25722e+05 3.13587e+04 -9.43634e+04 Temperature Pressure (bar) Constr. rmsd 2.99961e+02 5.81716e+01 1.92545e-04 DD step 10538499 load imb.: force 20.7% Step Time Lambda 10538500 210770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94393e+03 1.21435e+04 4.37753e+01 7.94293e+01 -9.10207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45622e+04 -1.51787e+04 -1.25551e+05 3.12558e+04 -9.42953e+04 Temperature Pressure (bar) Constr. rmsd 2.98976e+02 3.49020e+01 1.94063e-04 DD step 10538999 load imb.: force 19.6% Step Time Lambda 10539000 210780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17466e+03 1.22037e+04 4.01369e+01 5.37524e+01 -9.07368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50542e+04 -1.52066e+04 -1.25525e+05 3.18093e+04 -9.37160e+04 Temperature Pressure (bar) Constr. rmsd 3.04271e+02 7.31882e+01 1.89220e-04 DD step 10539499 load imb.: force 21.0% Step Time Lambda 10539500 210790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00829e+03 1.23914e+04 3.21306e+01 5.44906e+01 -9.11566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52024e+04 -1.53628e+04 -1.26235e+05 3.13916e+04 -9.48439e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 3.68597e+01 2.08780e-04 DD step 10539999 load imb.: force 20.4% Step Time Lambda 10540000 210800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03349e+03 1.21218e+04 1.98670e+01 6.03733e+01 -9.08947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47846e+04 -1.50757e+04 -1.25520e+05 3.15247e+04 -9.39948e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 -1.85629e+01 2.09297e-04 DD step 10540499 load imb.: force 15.5% Step Time Lambda 10540500 210810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11190e+03 1.20606e+04 3.53564e+01 7.72044e+01 -9.13130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47405e+04 -1.52197e+04 -1.25988e+05 3.15705e+04 -9.44177e+04 Temperature Pressure (bar) Constr. rmsd 3.01987e+02 -5.82441e+01 2.00245e-04 DD step 10540999 load imb.: force 16.6% Step Time Lambda 10541000 210820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17080e+03 1.22332e+04 2.13121e+01 7.30707e+01 -9.15062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47678e+04 -1.53389e+04 -1.26114e+05 3.12819e+04 -9.48326e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 -1.29560e+02 1.99008e-04 DD step 10541499 load imb.: force 17.9% Step Time Lambda 10541500 210830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08584e+03 1.23259e+04 3.03211e+01 3.89071e+01 -9.16511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41157e+04 -1.53043e+04 -1.25590e+05 3.17019e+04 -9.38882e+04 Temperature Pressure (bar) Constr. rmsd 3.03244e+02 1.09114e+01 1.91015e-04 DD step 10541999 load imb.: force 19.5% Step Time Lambda 10542000 210840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06270e+03 1.21017e+04 2.87827e+01 6.03723e+01 -9.10967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45411e+04 -1.52238e+04 -1.25608e+05 3.18712e+04 -9.37368e+04 Temperature Pressure (bar) Constr. rmsd 3.04864e+02 1.97557e+01 2.06233e-04 DD step 10542499 load imb.: force 19.1% Step Time Lambda 10542500 210850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98956e+03 1.22055e+04 2.06302e+01 7.16393e+01 -9.11440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48860e+04 -1.52440e+04 -1.25987e+05 3.08712e+04 -9.51157e+04 Temperature Pressure (bar) Constr. rmsd 2.95298e+02 -4.42667e+00 1.94666e-04 DD step 10542999 load imb.: force 17.5% Step Time Lambda 10543000 210860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06349e+03 1.22059e+04 2.27202e+01 4.91029e+01 -9.06152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46803e+04 -1.52295e+04 -1.25184e+05 3.11046e+04 -9.40792e+04 Temperature Pressure (bar) Constr. rmsd 2.97530e+02 6.53324e+01 1.91049e-04 DD step 10543499 load imb.: force 21.1% Step Time Lambda 10543500 210870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83261e+03 1.24245e+04 2.41170e+01 7.46456e+01 -9.07825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47388e+04 -1.52818e+04 -1.25447e+05 3.13795e+04 -9.40677e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 -5.03857e+01 1.96722e-04 DD step 10543999 load imb.: force 19.6% Step Time Lambda 10544000 210880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16331e+03 1.22750e+04 3.65375e+01 6.48893e+01 -9.10494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50528e+04 -1.52907e+04 -1.25853e+05 3.16321e+04 -9.42211e+04 Temperature Pressure (bar) Constr. rmsd 3.02577e+02 3.65458e+01 1.99963e-04 DD step 10544499 load imb.: force 23.0% Step Time Lambda 10544500 210890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04143e+03 1.21708e+04 3.41249e+01 1.00109e+02 -9.17749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43828e+04 -1.52015e+04 -1.26013e+05 3.10866e+04 -9.49262e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 -1.06162e+02 1.84376e-04 DD step 10544999 load imb.: force 18.8% Step Time Lambda 10545000 210900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17250e+03 1.22125e+04 3.62533e+01 6.23101e+01 -9.11295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44665e+04 -1.53871e+04 -1.25499e+05 3.19965e+04 -9.35030e+04 Temperature Pressure (bar) Constr. rmsd 3.06062e+02 -1.43766e+01 1.90786e-04 DD step 10545499 load imb.: force 20.3% Step Time Lambda 10545500 210910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11180e+03 1.23055e+04 5.25067e+01 7.19507e+01 -9.19288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45632e+04 -1.52436e+04 -1.26194e+05 3.12997e+04 -9.48940e+04 Temperature Pressure (bar) Constr. rmsd 2.99397e+02 2.07240e+00 1.93351e-04 DD step 10545999 load imb.: force 20.5% Step Time Lambda 10546000 210920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16533e+03 1.21192e+04 3.49396e+01 6.24802e+01 -9.14369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47043e+04 -1.52418e+04 -1.26001e+05 3.17790e+04 -9.42222e+04 Temperature Pressure (bar) Constr. rmsd 3.03981e+02 -5.15920e+01 2.00390e-04 DD step 10546499 load imb.: force 18.5% Step Time Lambda 10546500 210930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11856e+03 1.23178e+04 3.12373e+01 5.95830e+01 -9.14292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53601e+04 -1.53248e+04 -1.26587e+05 3.15187e+04 -9.50683e+04 Temperature Pressure (bar) Constr. rmsd 3.01491e+02 4.57886e+01 2.03776e-04 DD step 10546999 load imb.: force 19.4% Step Time Lambda 10547000 210940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06950e+03 1.23629e+04 4.81460e+01 4.72627e+01 -9.09143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44309e+04 -1.53256e+04 -1.25143e+05 3.10506e+04 -9.40924e+04 Temperature Pressure (bar) Constr. rmsd 2.97014e+02 -4.51363e+01 1.93105e-04 DD step 10547499 load imb.: force 22.3% Step Time Lambda 10547500 210950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07282e+03 1.21683e+04 3.57202e+01 4.89840e+01 -9.13939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44194e+04 -1.52400e+04 -1.25727e+05 3.13400e+04 -9.43873e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 -1.33361e+02 1.90300e-04 DD step 10547999 load imb.: force 19.1% Step Time Lambda 10548000 210960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16934e+03 1.21264e+04 3.32790e+01 7.61198e+01 -9.16926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42630e+04 -1.51783e+04 -1.25729e+05 3.13707e+04 -9.43580e+04 Temperature Pressure (bar) Constr. rmsd 3.00076e+02 -7.52149e+01 1.92050e-04 DD step 10548499 load imb.: force 18.6% Step Time Lambda 10548500 210970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19780e+03 1.22921e+04 3.11633e+01 9.28084e+01 -9.12814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51363e+04 -1.51217e+04 -1.25926e+05 3.07020e+04 -9.52235e+04 Temperature Pressure (bar) Constr. rmsd 2.93680e+02 5.61822e+01 1.93545e-04 DD step 10548999 load imb.: force 18.7% Step Time Lambda 10549000 210980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20953e+03 1.23152e+04 4.02625e+01 6.26210e+01 -9.05149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49271e+04 -1.54512e+04 -1.25266e+05 3.12445e+04 -9.40210e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 -2.64198e+01 1.79184e-04 DD step 10549499 load imb.: force 21.5% Step Time Lambda 10549500 210990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98674e+03 1.24048e+04 2.10276e+01 5.04171e+01 -9.17562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52938e+04 -1.53712e+04 -1.26958e+05 3.16632e+04 -9.52951e+04 Temperature Pressure (bar) Constr. rmsd 3.02874e+02 8.22941e+00 2.07568e-04 DD step 10549999 load imb.: force 20.3% Step Time Lambda 10550000 211000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00319e+03 1.22430e+04 3.15345e+01 4.93473e+01 -9.11899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42517e+04 -1.52207e+04 -1.25335e+05 3.13444e+04 -9.39908e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 -7.74719e+00 1.90928e-04 DD step 10550499 load imb.: force 19.0% Step Time Lambda 10550500 211010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15715e+03 1.20002e+04 2.99417e+01 5.46983e+01 -9.10952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41557e+04 -1.52381e+04 -1.25247e+05 3.16208e+04 -9.36261e+04 Temperature Pressure (bar) Constr. rmsd 3.02469e+02 5.74935e+01 1.91788e-04 DD step 10550999 load imb.: force 17.6% Step Time Lambda 10551000 211020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13971e+03 1.23390e+04 5.60280e+01 7.25120e+01 -9.09831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49842e+04 -1.53463e+04 -1.25706e+05 3.17848e+04 -9.39215e+04 Temperature Pressure (bar) Constr. rmsd 3.04038e+02 -1.26025e+02 1.95515e-04 DD step 10551499 load imb.: force 19.7% Step Time Lambda 10551500 211030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26765e+03 1.23311e+04 3.60142e+01 7.16492e+01 -9.10263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50467e+04 -1.54541e+04 -1.25821e+05 3.13400e+04 -9.44806e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 -9.02676e+01 1.89208e-04 DD step 10551999 load imb.: force 20.5% Step Time Lambda 10552000 211040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21373e+03 1.21912e+04 1.89085e+01 4.55015e+01 -9.07026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53756e+04 -1.54707e+04 -1.26079e+05 3.15284e+04 -9.45511e+04 Temperature Pressure (bar) Constr. rmsd 3.01585e+02 3.53585e+01 1.97006e-04 DD step 10552499 load imb.: force 19.5% Step Time Lambda 10552500 211050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16424e+03 1.21679e+04 2.90225e+01 7.09446e+01 -9.13627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45078e+04 -1.52260e+04 -1.25664e+05 3.14455e+04 -9.42189e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 -1.61881e+01 1.86782e-04 DD step 10552999 load imb.: force 20.1% Step Time Lambda 10553000 211060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00668e+03 1.22154e+04 2.80970e+01 6.26280e+01 -9.09409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46229e+04 -1.51929e+04 -1.25444e+05 3.14157e+04 -9.40282e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 -4.79387e+01 1.90297e-04 DD step 10553499 load imb.: force 18.8% Step Time Lambda 10553500 211070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98094e+03 1.23091e+04 2.87253e+01 5.64422e+01 -9.18668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49586e+04 -1.52982e+04 -1.26748e+05 3.13112e+04 -9.54372e+04 Temperature Pressure (bar) Constr. rmsd 2.99507e+02 -1.43763e+01 2.07953e-04 DD step 10553999 load imb.: force 22.8% Step Time Lambda 10554000 211080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02380e+03 1.25513e+04 3.31607e+01 4.81277e+01 -9.16303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46787e+04 -1.52838e+04 -1.25936e+05 3.11113e+04 -9.48250e+04 Temperature Pressure (bar) Constr. rmsd 2.97594e+02 -9.48805e+00 2.05311e-04 DD step 10554499 load imb.: force 18.5% Step Time Lambda 10554500 211090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30202e+03 1.22150e+04 3.23997e+01 6.12399e+01 -9.10814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45510e+04 -1.52610e+04 -1.25283e+05 3.14479e+04 -9.38349e+04 Temperature Pressure (bar) Constr. rmsd 3.00815e+02 -4.74851e+01 1.95545e-04 DD step 10554999 load imb.: force 19.6% Step Time Lambda 10555000 211100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29855e+03 1.23439e+04 2.36561e+01 5.09621e+01 -9.10710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47614e+04 -1.52625e+04 -1.25378e+05 3.15616e+04 -9.38164e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 -5.56596e+01 1.98754e-04 DD step 10555499 load imb.: force 21.4% Step Time Lambda 10555500 211110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28175e+03 1.25109e+04 2.59528e+01 6.88363e+01 -9.13789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56042e+04 -1.55510e+04 -1.26647e+05 3.15705e+04 -9.50762e+04 Temperature Pressure (bar) Constr. rmsd 3.01987e+02 -6.76198e+00 2.01625e-04 DD step 10555999 load imb.: force 19.2% Step Time Lambda 10556000 211120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02132e+03 1.21683e+04 2.26561e+01 7.18277e+01 -9.14235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51739e+04 -1.51492e+04 -1.26463e+05 3.13964e+04 -9.50662e+04 Temperature Pressure (bar) Constr. rmsd 3.00321e+02 2.87080e+01 2.01564e-04 DD step 10556499 load imb.: force 20.7% Step Time Lambda 10556500 211130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00105e+03 1.22539e+04 3.20646e+01 4.17361e+01 -9.14391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47102e+04 -1.52330e+04 -1.26054e+05 3.13344e+04 -9.47191e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 4.58665e+01 1.93814e-04 DD step 10556999 load imb.: force 20.1% Step Time Lambda 10557000 211140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13275e+03 1.24649e+04 2.98298e+01 7.30868e+01 -9.10449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51353e+04 -1.53681e+04 -1.25848e+05 3.12651e+04 -9.45827e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 2.37671e+01 1.86916e-04 DD step 10557499 load imb.: force 17.8% Step Time Lambda 10557500 211150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03933e+03 1.24428e+04 3.43380e+01 7.53901e+01 -9.12693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44604e+04 -1.53824e+04 -1.25520e+05 3.14283e+04 -9.40920e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 -6.66208e+01 1.82362e-04 DD step 10557999 load imb.: force 17.7% Step Time Lambda 10558000 211160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11500e+03 1.21723e+04 3.45165e+01 6.09407e+01 -9.13624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45913e+04 -1.52379e+04 -1.25809e+05 3.14302e+04 -9.43787e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 3.44953e+01 1.95344e-04 DD step 10558499 load imb.: force 19.6% Step Time Lambda 10558500 211170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15810e+03 1.24542e+04 1.87066e+01 5.10126e+01 -9.12101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54391e+04 -1.54659e+04 -1.26433e+05 3.14634e+04 -9.49696e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 -8.92472e+01 2.00500e-04 DD step 10558999 load imb.: force 19.0% Step Time Lambda 10559000 211180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10075e+03 1.21941e+04 3.78938e+01 6.08404e+01 -9.12601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43473e+04 -1.52606e+04 -1.25474e+05 3.14643e+04 -9.40100e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 6.41571e+01 1.92000e-04 DD step 10559499 load imb.: force 18.6% Step Time Lambda 10559500 211190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95274e+03 1.21368e+04 3.08975e+01 5.62839e+01 -9.09188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42316e+04 -1.51627e+04 -1.25136e+05 3.13089e+04 -9.38274e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 -1.06172e+01 1.92399e-04 DD step 10559999 load imb.: force 17.3% Step Time Lambda 10560000 211200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04750e+03 1.21217e+04 2.65136e+01 6.42271e+01 -9.10924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44145e+04 -1.52317e+04 -1.25479e+05 3.13141e+04 -9.41646e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 -3.40408e+01 2.01035e-04 DD step 10560499 load imb.: force 21.7% Step Time Lambda 10560500 211210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08770e+03 1.23881e+04 3.59657e+01 6.10180e+01 -9.13381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.52099e+04 -1.25788e+05 3.15868e+04 -9.42015e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 -4.07283e+00 1.93149e-04 DD step 10560999 load imb.: force 20.5% Step Time Lambda 10561000 211220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92799e+03 1.24196e+04 3.24109e+01 4.23845e+01 -9.07884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46310e+04 -1.53346e+04 -1.25332e+05 3.11808e+04 -9.41509e+04 Temperature Pressure (bar) Constr. rmsd 2.98260e+02 -6.51940e+01 1.86470e-04 DD step 10561499 load imb.: force 20.5% Step Time Lambda 10561500 211230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92422e+03 1.22297e+04 2.25716e+01 5.43717e+01 -9.10817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49068e+04 -1.52701e+04 -1.26028e+05 3.12250e+04 -9.48028e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 -5.53490e+01 1.97927e-04 DD step 10561999 load imb.: force 18.8% Step Time Lambda 10562000 211240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08939e+03 1.22324e+04 2.35767e+01 4.57517e+01 -9.10925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50372e+04 -1.51817e+04 -1.25920e+05 3.12827e+04 -9.46376e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 -2.28709e+01 1.97095e-04 DD step 10562499 load imb.: force 17.7% Step Time Lambda 10562500 211250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96500e+03 1.24167e+04 2.41737e+01 6.04489e+01 -9.08915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49700e+04 -1.52228e+04 -1.25618e+05 3.12653e+04 -9.43526e+04 Temperature Pressure (bar) Constr. rmsd 2.99068e+02 -3.61678e+01 1.87576e-04 DD step 10562999 load imb.: force 20.8% Step Time Lambda 10563000 211260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16793e+03 1.19933e+04 3.57928e+01 6.37317e+01 -9.15941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46490e+04 -1.50878e+04 -1.26070e+05 3.16325e+04 -9.44376e+04 Temperature Pressure (bar) Constr. rmsd 3.02580e+02 -1.06865e+02 1.90582e-04 DD step 10563499 load imb.: force 19.3% Step Time Lambda 10563500 211270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17892e+03 1.23014e+04 4.51450e+01 5.97861e+01 -9.14989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43699e+04 -1.53638e+04 -1.25647e+05 3.15072e+04 -9.41402e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 -9.15045e+01 1.98516e-04 DD step 10563999 load imb.: force 21.1% Step Time Lambda 10564000 211280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18664e+03 1.23024e+04 2.72208e+01 7.46955e+01 -9.10828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49973e+04 -1.53721e+04 -1.25861e+05 3.13895e+04 -9.44718e+04 Temperature Pressure (bar) Constr. rmsd 3.00256e+02 1.88234e+01 2.03966e-04 DD step 10564499 load imb.: force 16.7% Step Time Lambda 10564500 211290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07086e+03 1.23345e+04 2.17464e+01 5.48752e+01 -9.10726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53918e+04 -1.52258e+04 -1.26208e+05 3.11508e+04 -9.50575e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 4.14454e+00 1.92462e-04 DD step 10564999 load imb.: force 17.7% Step Time Lambda 10565000 211300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04562e+03 1.23497e+04 2.02028e+01 6.81167e+01 -9.09106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50113e+04 -1.51690e+04 -1.25607e+05 3.14185e+04 -9.41889e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 8.60083e+01 1.90909e-04 DD step 10565499 load imb.: force 19.4% Step Time Lambda 10565500 211310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87968e+03 1.21126e+04 2.53362e+01 7.12915e+01 -9.11880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39455e+04 -1.50916e+04 -1.25136e+05 3.14382e+04 -9.36981e+04 Temperature Pressure (bar) Constr. rmsd 3.00721e+02 2.86400e+01 1.92726e-04 DD step 10565999 load imb.: force 19.9% Step Time Lambda 10566000 211320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04118e+03 1.22625e+04 3.42690e+01 5.36703e+01 -9.09274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47746e+04 -1.52053e+04 -1.25516e+05 3.15148e+04 -9.40009e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 3.58288e+01 1.96542e-04 DD step 10566499 load imb.: force 19.9% Step Time Lambda 10566500 211330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21007e+03 1.20570e+04 2.31038e+01 8.24272e+01 -9.15638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44118e+04 -1.52957e+04 -1.25899e+05 3.10176e+04 -9.48810e+04 Temperature Pressure (bar) Constr. rmsd 2.96699e+02 -8.36300e+01 1.84047e-04 DD step 10566999 load imb.: force 18.6% Step Time Lambda 10567000 211340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12253e+03 1.22964e+04 4.16281e+01 5.78742e+01 -9.08891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45699e+04 -1.53014e+04 -1.25242e+05 3.10171e+04 -9.42249e+04 Temperature Pressure (bar) Constr. rmsd 2.96693e+02 -3.30609e+01 2.06821e-04 DD step 10567499 load imb.: force 19.2% Step Time Lambda 10567500 211350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00784e+03 1.20700e+04 2.67030e+01 8.54344e+01 -9.08033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46021e+04 -1.51813e+04 -1.25397e+05 3.13541e+04 -9.40427e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 -3.89347e+00 1.88523e-04 DD step 10567999 load imb.: force 17.1% Step Time Lambda 10568000 211360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14851e+03 1.20442e+04 2.95481e+01 6.84466e+01 -9.17560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44293e+04 -1.52155e+04 -1.26110e+05 3.15987e+04 -9.45113e+04 Temperature Pressure (bar) Constr. rmsd 3.02257e+02 9.06835e+00 2.02895e-04 DD step 10568499 load imb.: force 19.8% Step Time Lambda 10568500 211370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04562e+03 1.20789e+04 4.57656e+01 5.33887e+01 -9.14150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47548e+04 -1.51571e+04 -1.26103e+05 3.13513e+04 -9.47519e+04 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 -5.27651e+01 1.86791e-04 DD step 10568999 load imb.: force 20.0% Step Time Lambda 10569000 211380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12614e+03 1.22259e+04 3.41156e+01 6.57235e+01 -9.10740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48799e+04 -1.52903e+04 -1.25792e+05 3.14485e+04 -9.43438e+04 Temperature Pressure (bar) Constr. rmsd 3.00820e+02 8.02357e+01 1.96013e-04 DD step 10569499 load imb.: force 20.6% Step Time Lambda 10569500 211390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17033e+03 1.20318e+04 3.15388e+01 6.76942e+01 -9.13129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42534e+04 -1.51284e+04 -1.25393e+05 3.18785e+04 -9.35148e+04 Temperature Pressure (bar) Constr. rmsd 3.04934e+02 -2.53071e+01 1.94269e-04 DD step 10569999 load imb.: force 18.9% Step Time Lambda 10570000 211400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98724e+03 1.21124e+04 2.92900e+01 6.39767e+01 -9.12400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45208e+04 -1.53305e+04 -1.25898e+05 3.16771e+04 -9.42213e+04 Temperature Pressure (bar) Constr. rmsd 3.03007e+02 -3.60202e+01 1.87359e-04 DD step 10570499 load imb.: force 20.9% Step Time Lambda 10570500 211410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17244e+03 1.22156e+04 3.29887e+01 5.64287e+01 -9.12556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54993e+04 -1.54161e+04 -1.26694e+05 3.17851e+04 -9.49084e+04 Temperature Pressure (bar) Constr. rmsd 3.04040e+02 2.53532e+01 2.04155e-04 DD step 10570999 load imb.: force 24.2% Step Time Lambda 10571000 211420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02110e+03 1.22450e+04 3.23778e+01 5.80818e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48805e+04 -1.52463e+04 -1.25803e+05 3.09102e+04 -9.48933e+04 Temperature Pressure (bar) Constr. rmsd 2.95671e+02 4.43498e+01 1.95905e-04 DD step 10571499 load imb.: force 20.1% Step Time Lambda 10571500 211430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21756e+03 1.22987e+04 3.05691e+01 6.44833e+01 -9.15942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45186e+04 -1.53587e+04 -1.25860e+05 3.12759e+04 -9.45842e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 -9.97042e+01 1.90493e-04 DD step 10571999 load imb.: force 18.7% Step Time Lambda 10572000 211440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26573e+03 1.23329e+04 2.82075e+01 6.22018e+01 -9.13934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50491e+04 -1.53433e+04 -1.26097e+05 3.10422e+04 -9.50546e+04 Temperature Pressure (bar) Constr. rmsd 2.96934e+02 5.71266e+00 1.88668e-04 DD step 10572499 load imb.: force 20.1% Step Time Lambda 10572500 211450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11334e+03 1.23519e+04 3.34578e+01 7.47035e+01 -9.13597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48740e+04 -1.52221e+04 -1.25882e+05 3.10872e+04 -9.47952e+04 Temperature Pressure (bar) Constr. rmsd 2.97365e+02 -1.10257e+02 1.90873e-04 DD step 10572999 load imb.: force 20.0% Step Time Lambda 10573000 211460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09712e+03 1.21999e+04 3.27478e+01 6.33245e+01 -9.11374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37520e+04 -1.51279e+04 -1.24624e+05 3.17593e+04 -9.28650e+04 Temperature Pressure (bar) Constr. rmsd 3.03793e+02 -4.42953e+01 2.10395e-04 DD step 10573499 load imb.: force 18.2% Step Time Lambda 10573500 211470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01213e+03 1.22775e+04 3.72587e+01 6.23353e+01 -9.10286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55937e+04 -1.51828e+04 -1.26416e+05 3.18279e+04 -9.45880e+04 Temperature Pressure (bar) Constr. rmsd 3.04449e+02 4.37082e+01 1.99944e-04 DD step 10573999 load imb.: force 19.1% Step Time Lambda 10574000 211480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00833e+03 1.21780e+04 2.37597e+01 6.05563e+01 -9.12322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44027e+04 -1.52675e+04 -1.25632e+05 3.14795e+04 -9.41522e+04 Temperature Pressure (bar) Constr. rmsd 3.01117e+02 9.64837e+00 2.04981e-04 DD step 10574499 load imb.: force 18.2% Step Time Lambda 10574500 211490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03377e+03 1.20104e+04 2.32968e+01 7.18043e+01 -9.14234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47899e+04 -1.52490e+04 -1.26323e+05 3.10371e+04 -9.52858e+04 Temperature Pressure (bar) Constr. rmsd 2.96885e+02 -3.78985e+01 1.89286e-04 DD step 10574999 load imb.: force 19.1% Step Time Lambda 10575000 211500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96586e+03 1.23576e+04 1.67502e+01 6.96078e+01 -9.11990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54663e+04 -1.52808e+04 -1.26536e+05 3.16199e+04 -9.49165e+04 Temperature Pressure (bar) Constr. rmsd 3.02460e+02 4.49794e+01 1.93189e-04 DD step 10575499 load imb.: force 18.1% Step Time Lambda 10575500 211510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12313e+03 1.21457e+04 2.39467e+01 5.92651e+01 -9.10973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46304e+04 -1.51592e+04 -1.25535e+05 3.12249e+04 -9.43098e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 3.72198e+01 1.97724e-04 DD step 10575999 load imb.: force 18.1% Step Time Lambda 10576000 211520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16261e+03 1.23234e+04 3.05436e+01 6.59374e+01 -9.09408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55012e+04 -1.53504e+04 -1.26210e+05 3.09352e+04 -9.52746e+04 Temperature Pressure (bar) Constr. rmsd 2.95910e+02 -5.28507e+00 1.96640e-04 DD step 10576499 load imb.: force 18.6% Step Time Lambda 10576500 211530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14957e+03 1.21453e+04 3.56577e+01 5.20041e+01 -9.19462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42915e+04 -1.51369e+04 -1.25992e+05 3.12285e+04 -9.47637e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 -2.17312e+01 2.00998e-04 DD step 10576999 load imb.: force 22.3% Step Time Lambda 10577000 211540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10442e+03 1.22239e+04 2.23299e+01 5.59570e+01 -9.15448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49768e+04 -1.53628e+04 -1.26478e+05 3.17044e+04 -9.47735e+04 Temperature Pressure (bar) Constr. rmsd 3.03268e+02 1.39907e+01 2.12128e-04 DD step 10577499 load imb.: force 20.3% Step Time Lambda 10577500 211550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07297e+03 1.21138e+04 3.19512e+01 6.14723e+01 -9.12728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44052e+04 -1.51804e+04 -1.25578e+05 3.15397e+04 -9.40385e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 3.36349e+00 2.00041e-04 DD step 10577999 load imb.: force 20.6% Step Time Lambda 10578000 211560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08673e+03 1.22067e+04 2.59093e+01 5.43876e+01 -9.10545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52911e+04 -1.53965e+04 -1.26368e+05 3.08539e+04 -9.55145e+04 Temperature Pressure (bar) Constr. rmsd 2.95133e+02 4.95689e+01 1.96129e-04 DD step 10578499 load imb.: force 21.9% Step Time Lambda 10578500 211570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09857e+03 1.20414e+04 3.12496e+01 6.26559e+01 -9.14651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43558e+04 -1.52181e+04 -1.25805e+05 3.08724e+04 -9.49327e+04 Temperature Pressure (bar) Constr. rmsd 2.95309e+02 -8.37070e+01 1.95376e-04 DD step 10578999 load imb.: force 17.3% Step Time Lambda 10579000 211580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10881e+03 1.21499e+04 3.96101e+01 4.98991e+01 -9.09944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49959e+04 -1.53786e+04 -1.26021e+05 3.17152e+04 -9.43056e+04 Temperature Pressure (bar) Constr. rmsd 3.03371e+02 -1.19005e+01 1.99676e-04 DD step 10579499 load imb.: force 20.2% Step Time Lambda 10579500 211590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96808e+03 1.22185e+04 1.98288e+01 6.85694e+01 -9.16614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41647e+04 -1.50881e+04 -1.25639e+05 3.14940e+04 -9.41453e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 5.08585e+01 1.92004e-04 DD step 10579999 load imb.: force 19.4% Step Time Lambda 10580000 211600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03333e+03 1.23735e+04 3.19925e+01 6.29999e+01 -9.09005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49359e+04 -1.53138e+04 -1.25648e+05 3.14992e+04 -9.41491e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 -6.18642e+01 2.01575e-04 DD step 10580499 load imb.: force 18.8% Step Time Lambda 10580500 211610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93522e+03 1.24202e+04 2.69835e+01 5.13244e+01 -9.13530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52263e+04 -1.52639e+04 -1.26410e+05 3.12322e+04 -9.51773e+04 Temperature Pressure (bar) Constr. rmsd 2.98752e+02 -1.73721e+01 2.02104e-04 DD step 10580999 load imb.: force 19.1% Step Time Lambda 10581000 211620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23871e+03 1.23208e+04 4.60514e+01 5.63144e+01 -9.14830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51364e+04 -1.52335e+04 -1.26191e+05 3.15233e+04 -9.46678e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 -3.91122e+01 2.01843e-04 DD step 10581499 load imb.: force 17.4% Step Time Lambda 10581500 211630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94549e+03 1.24147e+04 3.65050e+01 6.79726e+01 -9.15600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47112e+04 -1.52579e+04 -1.26064e+05 3.13327e+04 -9.47318e+04 Temperature Pressure (bar) Constr. rmsd 2.99713e+02 6.02364e+01 1.86122e-04 DD step 10581999 load imb.: force 17.8% Step Time Lambda 10582000 211640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06655e+03 1.20701e+04 3.54959e+01 7.33172e+01 -9.10842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43978e+04 -1.51413e+04 -1.25378e+05 3.14508e+04 -9.39271e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 2.25191e+01 1.99320e-04 DD step 10582499 load imb.: force 19.4% Step Time Lambda 10582500 211650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97981e+03 1.22130e+04 2.83370e+01 7.41062e+01 -9.10362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48204e+04 -1.51625e+04 -1.25724e+05 3.12331e+04 -9.44907e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 -7.20507e-02 2.04228e-04 DD step 10582999 load imb.: force 18.0% Step Time Lambda 10583000 211660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92939e+03 1.22961e+04 2.84554e+01 5.70152e+01 -9.09073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53970e+04 -1.52557e+04 -1.26249e+05 3.19419e+04 -9.43072e+04 Temperature Pressure (bar) Constr. rmsd 3.05539e+02 7.19442e+01 1.98171e-04 DD step 10583499 load imb.: force 20.5% Step Time Lambda 10583500 211670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02118e+03 1.22052e+04 3.12335e+01 5.46867e+01 -9.12297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52168e+04 -1.52644e+04 -1.26399e+05 3.13821e+04 -9.50165e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 1.04018e+01 2.01198e-04 DD step 10583999 load imb.: force 18.4% Step Time Lambda 10584000 211680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22334e+03 1.21665e+04 2.22500e+01 6.20791e+01 -9.16217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46180e+04 -1.51983e+04 -1.25964e+05 3.16636e+04 -9.43002e+04 Temperature Pressure (bar) Constr. rmsd 3.02878e+02 -1.83256e+00 2.01707e-04 DD step 10584499 load imb.: force 18.4% Step Time Lambda 10584500 211690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91666e+03 1.22387e+04 2.83548e+01 5.65071e+01 -9.08861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47496e+04 -1.52364e+04 -1.25632e+05 3.12971e+04 -9.43348e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 7.14985e+01 1.95927e-04 DD step 10584999 load imb.: force 18.7% Step Time Lambda 10585000 211700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99417e+03 1.22407e+04 3.52438e+01 7.34768e+01 -9.12870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46392e+04 -1.51981e+04 -1.25781e+05 3.14927e+04 -9.42881e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 -1.42391e+00 1.96659e-04 DD step 10585499 load imb.: force 18.6% Step Time Lambda 10585500 211710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13653e+03 1.22352e+04 2.44965e+01 6.48004e+01 -9.15122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44920e+04 -1.52093e+04 -1.25752e+05 3.11832e+04 -9.45692e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 -9.08222e+01 1.95388e-04 DD step 10585999 load imb.: force 17.5% Step Time Lambda 10586000 211720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93144e+03 1.21590e+04 2.16044e+01 6.47239e+01 -9.10631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46056e+04 -1.49957e+04 -1.25488e+05 3.11618e+04 -9.43259e+04 Temperature Pressure (bar) Constr. rmsd 2.98078e+02 3.96194e+01 1.98030e-04 DD step 10586499 load imb.: force 20.0% Step Time Lambda 10586500 211730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82703e+03 1.23173e+04 2.51693e+01 5.78933e+01 -9.07658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50856e+04 -1.52861e+04 -1.25910e+05 3.14847e+04 -9.44254e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 -3.30180e+01 1.84250e-04 DD step 10586999 load imb.: force 17.7% Step Time Lambda 10587000 211740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97190e+03 1.20211e+04 2.31719e+01 6.02896e+01 -9.13243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44076e+04 -1.50888e+04 -1.25744e+05 3.14303e+04 -9.43139e+04 Temperature Pressure (bar) Constr. rmsd 3.00646e+02 -1.13612e+01 1.98594e-04 DD step 10587499 load imb.: force 20.1% Step Time Lambda 10587500 211750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02021e+03 1.19177e+04 3.70852e+01 5.81826e+01 -9.09638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43975e+04 -1.51419e+04 -1.25470e+05 3.09580e+04 -9.45121e+04 Temperature Pressure (bar) Constr. rmsd 2.96128e+02 -4.66922e+01 1.96003e-04 DD step 10587999 load imb.: force 21.3% Step Time Lambda 10588000 211760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00502e+03 1.20723e+04 3.96387e+01 5.60611e+01 -9.09257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46096e+04 -1.51217e+04 -1.25484e+05 3.13414e+04 -9.41426e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 -1.10559e+02 1.94268e-04 DD step 10588499 load imb.: force 20.8% Step Time Lambda 10588500 211770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93816e+03 1.21373e+04 3.69865e+01 6.05293e+01 -9.08955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47211e+04 -1.51860e+04 -1.25630e+05 3.19464e+04 -9.36833e+04 Temperature Pressure (bar) Constr. rmsd 3.05582e+02 9.72242e+00 1.98173e-04 DD step 10588999 load imb.: force 18.4% Step Time Lambda 10589000 211780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97136e+03 1.21834e+04 2.89371e+01 7.89614e+01 -9.06357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43214e+04 -1.51177e+04 -1.24812e+05 3.12533e+04 -9.35589e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 -1.94710e+01 1.81109e-04 DD step 10589499 load imb.: force 21.1% Step Time Lambda 10589500 211790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17805e+03 1.22243e+04 3.89994e+01 6.22779e+01 -9.13949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50280e+04 -1.52946e+04 -1.26214e+05 3.15154e+04 -9.46985e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 -4.29573e+01 2.09189e-04 DD step 10589999 load imb.: force 18.2% Step Time Lambda 10590000 211800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13446e+03 1.23740e+04 3.02266e+01 6.71040e+01 -9.08717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50749e+04 -1.54795e+04 -1.25820e+05 3.18156e+04 -9.40047e+04 Temperature Pressure (bar) Constr. rmsd 3.04331e+02 1.27455e+02 2.15602e-04 DD step 10590499 load imb.: force 16.9% Step Time Lambda 10590500 211810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00202e+03 1.24976e+04 2.70144e+01 4.62807e+01 -9.10513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50287e+04 -1.52955e+04 -1.25803e+05 3.16173e+04 -9.41853e+04 Temperature Pressure (bar) Constr. rmsd 3.02435e+02 5.54607e+01 2.03717e-04 DD step 10590999 load imb.: force 17.2% Step Time Lambda 10591000 211820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16834e+03 1.23050e+04 3.24909e+01 8.40190e+01 -9.17289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43572e+04 -1.54164e+04 -1.25913e+05 3.14944e+04 -9.44182e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 6.09036e+01 1.93414e-04 DD step 10591499 load imb.: force 19.5% Step Time Lambda 10591500 211830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99506e+03 1.21456e+04 3.31729e+01 6.07344e+01 -9.16764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43507e+04 -1.50998e+04 -1.25892e+05 3.09743e+04 -9.49179e+04 Temperature Pressure (bar) Constr. rmsd 2.96284e+02 3.87036e+01 1.89196e-04 DD step 10591999 load imb.: force 17.2% Step Time Lambda 10592000 211840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04238e+03 1.22430e+04 2.85049e+01 5.91601e+01 -9.12227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52012e+04 -1.51683e+04 -1.26219e+05 3.11003e+04 -9.51189e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 1.54858e+02 2.07895e-04 DD step 10592499 load imb.: force 18.5% Step Time Lambda 10592500 211850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05624e+03 1.23062e+04 2.90358e+01 6.01445e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50891e+04 -1.51893e+04 -1.26121e+05 3.15717e+04 -9.45493e+04 Temperature Pressure (bar) Constr. rmsd 3.01998e+02 4.33635e+01 1.91497e-04 DD step 10592999 load imb.: force 19.0% Step Time Lambda 10593000 211860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97637e+03 1.19245e+04 3.97484e+01 5.98881e+01 -9.11214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41124e+04 -1.50489e+04 -1.25282e+05 3.14560e+04 -9.38262e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 -2.33128e+01 2.00496e-04 DD step 10593499 load imb.: force 18.1% Step Time Lambda 10593500 211870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12582e+03 1.22658e+04 3.18149e+01 6.12806e+01 -9.05568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51671e+04 -1.52563e+04 -1.25496e+05 3.14347e+04 -9.40608e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 6.96537e+01 1.95819e-04 DD step 10593999 load imb.: force 21.6% Step Time Lambda 10594000 211880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16900e+03 1.21321e+04 1.53414e+01 7.66167e+01 -9.11690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44258e+04 -1.52730e+04 -1.25475e+05 3.17868e+04 -9.36880e+04 Temperature Pressure (bar) Constr. rmsd 3.04056e+02 3.18938e+01 2.13786e-04 DD step 10594499 load imb.: force 23.2% Step Time Lambda 10594500 211890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13570e+03 1.22957e+04 3.15294e+01 5.81053e+01 -9.15786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48503e+04 -1.54344e+04 -1.26342e+05 3.13993e+04 -9.49429e+04 Temperature Pressure (bar) Constr. rmsd 3.00350e+02 1.13293e+01 2.08921e-04 DD step 10594999 load imb.: force 19.9% Step Time Lambda 10595000 211900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10138e+03 1.19737e+04 4.07421e+01 4.85845e+01 -9.20743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41663e+04 -1.50739e+04 -1.26150e+05 3.14178e+04 -9.47324e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 1.59359e+01 1.92868e-04 DD step 10595499 load imb.: force 19.7% Step Time Lambda 10595500 211910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15449e+03 1.22380e+04 3.68029e+01 8.26407e+01 -9.17122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37411e+04 -1.52902e+04 -1.25232e+05 3.12316e+04 -9.40000e+04 Temperature Pressure (bar) Constr. rmsd 2.98746e+02 -5.45133e+01 1.90721e-04 DD step 10595999 load imb.: force 18.9% Step Time Lambda 10596000 211920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99892e+03 1.24365e+04 2.59095e+01 6.99036e+01 -9.09270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41745e+04 -1.52867e+04 -1.24857e+05 3.17441e+04 -9.31129e+04 Temperature Pressure (bar) Constr. rmsd 3.03647e+02 -7.17039e+01 1.97275e-04 DD step 10596499 load imb.: force 19.6% Step Time Lambda 10596500 211930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08185e+03 1.22579e+04 2.73431e+01 7.51260e+01 -9.10101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49744e+04 -1.52949e+04 -1.25837e+05 3.13097e+04 -9.45275e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 1.07994e+02 1.92641e-04 DD step 10596999 load imb.: force 21.4% Step Time Lambda 10597000 211940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17125e+03 1.21912e+04 3.54581e+01 5.38692e+01 -9.12702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50234e+04 -1.52443e+04 -1.26086e+05 3.13967e+04 -9.46893e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 -5.07019e+01 1.96531e-04 DD step 10597499 load imb.: force 21.6% Step Time Lambda 10597500 211950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10663e+03 1.25226e+04 2.55005e+01 7.42126e+01 -9.16189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52857e+04 -1.52818e+04 -1.26457e+05 3.14458e+04 -9.50117e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 7.98685e+01 1.97965e-04 DD step 10597999 load imb.: force 19.2% Step Time Lambda 10598000 211960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01833e+03 1.23969e+04 2.28390e+01 5.86275e+01 -9.17827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44669e+04 -1.52750e+04 -1.26028e+05 3.17372e+04 -9.42908e+04 Temperature Pressure (bar) Constr. rmsd 3.03582e+02 -1.92512e+01 1.93694e-04 DD step 10598499 load imb.: force 22.1% Step Time Lambda 10598500 211970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02342e+03 1.22856e+04 2.50610e+01 5.57704e+01 -9.15395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53540e+04 -1.52172e+04 -1.26721e+05 3.09776e+04 -9.57433e+04 Temperature Pressure (bar) Constr. rmsd 2.96316e+02 -1.97332e+01 1.87626e-04 DD step 10598999 load imb.: force 16.3% Step Time Lambda 10599000 211980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03682e+03 1.20732e+04 2.11243e+01 4.89250e+01 -9.11766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45605e+04 -1.51242e+04 -1.25681e+05 3.12633e+04 -9.44180e+04 Temperature Pressure (bar) Constr. rmsd 2.99049e+02 2.15812e+01 1.91911e-04 DD step 10599499 load imb.: force 17.4% Step Time Lambda 10599500 211990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91844e+03 1.21479e+04 2.82479e+01 4.98240e+01 -9.07088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47052e+04 -1.51222e+04 -1.25392e+05 3.15549e+04 -9.38368e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 -1.04111e+02 1.95087e-04 DD step 10599999 load imb.: force 21.9% Step Time Lambda 10600000 212000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92540e+03 1.23611e+04 3.90663e+01 7.34427e+01 -9.09252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50585e+04 -1.52635e+04 -1.25848e+05 3.13928e+04 -9.44554e+04 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 2.96188e+01 2.01682e-04 DD step 10600499 load imb.: force 18.2% Step Time Lambda 10600500 212010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04454e+03 1.21296e+04 3.40444e+01 6.03033e+01 -9.12781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39709e+04 -1.51376e+04 -1.25118e+05 3.09814e+04 -9.41366e+04 Temperature Pressure (bar) Constr. rmsd 2.96352e+02 -5.66785e+01 1.98227e-04 DD step 10600999 load imb.: force 21.2% Step Time Lambda 10601000 212020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97066e+03 1.21853e+04 2.56932e+01 5.41634e+01 -9.10715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48443e+04 -1.52318e+04 -1.25912e+05 3.10274e+04 -9.48845e+04 Temperature Pressure (bar) Constr. rmsd 2.96792e+02 -8.44110e+01 1.93230e-04 DD step 10601499 load imb.: force 18.7% Step Time Lambda 10601500 212030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05095e+03 1.23256e+04 3.57959e+01 5.39168e+01 -9.12273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51878e+04 -1.53072e+04 -1.26256e+05 3.12986e+04 -9.49574e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 4.04082e+01 2.06479e-04 DD step 10601999 load imb.: force 19.1% Step Time Lambda 10602000 212040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16809e+03 1.21872e+04 1.81858e+01 5.26125e+01 -9.14897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44896e+04 -1.51041e+04 -1.25657e+05 3.12560e+04 -9.44014e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 -3.01878e+01 1.97747e-04 DD step 10602499 load imb.: force 24.1% Step Time Lambda 10602500 212050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03100e+03 1.21902e+04 1.37508e+01 4.65521e+01 -9.14168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41490e+04 -1.51705e+04 -1.25455e+05 3.10315e+04 -9.44234e+04 Temperature Pressure (bar) Constr. rmsd 2.96832e+02 -3.38293e+01 1.89032e-04 DD step 10602999 load imb.: force 20.0% Step Time Lambda 10603000 212060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08385e+03 1.23654e+04 2.25539e+01 5.44780e+01 -9.15918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51744e+04 -1.52353e+04 -1.26475e+05 3.11454e+04 -9.53297e+04 Temperature Pressure (bar) Constr. rmsd 2.97921e+02 5.60647e+01 1.92761e-04 DD step 10603499 load imb.: force 17.5% Step Time Lambda 10603500 212070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03995e+03 1.22596e+04 2.74427e+01 6.25858e+01 -9.09635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50928e+04 -1.52610e+04 -1.25928e+05 3.12372e+04 -9.46906e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 -2.11787e+00 1.94071e-04 DD step 10603999 load imb.: force 20.4% Step Time Lambda 10604000 212080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21162e+03 1.22514e+04 3.38708e+01 6.21627e+01 -9.09168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52552e+04 -1.54474e+04 -1.26060e+05 3.14112e+04 -9.46492e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 8.47275e+01 1.96973e-04 DD step 10604499 load imb.: force 17.9% Step Time Lambda 10604500 212090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32482e+03 1.22697e+04 2.33872e+01 6.02661e+01 -9.13188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45905e+04 -1.52252e+04 -1.25456e+05 3.15853e+04 -9.38709e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 5.19898e+01 1.91724e-04 DD step 10604999 load imb.: force 19.9% Step Time Lambda 10605000 212100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06345e+03 1.23455e+04 3.00731e+01 4.49808e+01 -9.15387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50287e+04 -1.54327e+04 -1.26516e+05 3.11980e+04 -9.53182e+04 Temperature Pressure (bar) Constr. rmsd 2.98424e+02 -4.73233e+01 1.94192e-04 DD step 10605499 load imb.: force 20.0% Step Time Lambda 10605500 212110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99680e+03 1.23879e+04 2.19812e+01 5.73826e+01 -9.09335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49184e+04 -1.53030e+04 -1.25691e+05 3.13067e+04 -9.43841e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 -6.10166e+01 1.95815e-04 DD step 10605999 load imb.: force 18.9% Step Time Lambda 10606000 212120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20175e+03 1.22062e+04 2.30888e+01 7.02931e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45479e+04 -1.52356e+04 -1.25536e+05 3.17969e+04 -9.37388e+04 Temperature Pressure (bar) Constr. rmsd 3.04153e+02 2.21316e+00 1.97558e-04 DD step 10606499 load imb.: force 16.6% Step Time Lambda 10606500 212130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17532e+03 1.23153e+04 2.94771e+01 5.82350e+01 -9.10406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48713e+04 -1.53811e+04 -1.25715e+05 3.13147e+04 -9.44000e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 4.40210e+01 2.00848e-04 DD step 10606999 load imb.: force 19.7% Step Time Lambda 10607000 212140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10019e+03 1.20153e+04 3.94916e+01 6.98284e+01 -9.12207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49644e+04 -1.51886e+04 -1.26149e+05 3.13815e+04 -9.47675e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 -5.44486e+01 1.92605e-04 DD step 10607499 load imb.: force 19.7% Step Time Lambda 10607500 212150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15506e+03 1.23183e+04 3.19516e+01 6.25496e+01 -9.11523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42983e+04 -1.52424e+04 -1.25125e+05 3.15036e+04 -9.36216e+04 Temperature Pressure (bar) Constr. rmsd 3.01347e+02 -9.38091e+01 1.97893e-04 DD step 10607999 load imb.: force 20.4% Step Time Lambda 10608000 212160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01163e+03 1.20907e+04 3.25740e+01 4.83024e+01 -9.04214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49341e+04 -1.51365e+04 -1.25309e+05 3.14884e+04 -9.38204e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 7.57773e+01 2.02976e-04 DD step 10608499 load imb.: force 20.1% Step Time Lambda 10608500 212170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10683e+03 1.23346e+04 2.68889e+01 5.77374e+01 -9.08275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54156e+04 -1.51562e+04 -1.25873e+05 3.13960e+04 -9.44772e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 2.80864e+01 1.90846e-04 DD step 10608999 load imb.: force 18.9% Step Time Lambda 10609000 212180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03687e+03 1.21481e+04 3.11879e+01 7.59288e+01 -9.14317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44491e+04 -1.52625e+04 -1.25851e+05 3.13490e+04 -9.45024e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 -2.71718e+01 2.02067e-04 DD step 10609499 load imb.: force 19.7% Step Time Lambda 10609500 212190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01661e+03 1.19334e+04 3.03899e+01 6.77017e+01 -9.14504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41279e+04 -1.49957e+04 -1.25526e+05 3.16131e+04 -9.39129e+04 Temperature Pressure (bar) Constr. rmsd 3.02394e+02 1.07881e+01 2.01066e-04 DD step 10609999 load imb.: force 25.9% Step Time Lambda 10610000 212200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11840e+03 1.23783e+04 2.48396e+01 5.86888e+01 -9.09878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56404e+04 -1.55612e+04 -1.26609e+05 3.17723e+04 -9.48369e+04 Temperature Pressure (bar) Constr. rmsd 3.03917e+02 6.99647e+00 1.97902e-04 DD step 10610499 load imb.: force 20.7% Step Time Lambda 10610500 212210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92764e+03 1.22851e+04 2.52594e+01 7.51988e+01 -9.07623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47920e+04 -1.52271e+04 -1.25468e+05 3.10998e+04 -9.43684e+04 Temperature Pressure (bar) Constr. rmsd 2.97485e+02 -2.90218e+01 2.00884e-04 DD step 10610999 load imb.: force 19.7% Step Time Lambda 10611000 212220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03980e+03 1.23038e+04 4.27215e+01 5.33099e+01 -9.13479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50276e+04 -1.55179e+04 -1.26454e+05 3.11281e+04 -9.53256e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 1.32210e+02 1.94800e-04 DD step 10611499 load imb.: force 21.4% Step Time Lambda 10611500 212230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88349e+03 1.20958e+04 5.54765e+01 7.59772e+01 -9.11660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50773e+04 -1.52924e+04 -1.26425e+05 3.17228e+04 -9.47022e+04 Temperature Pressure (bar) Constr. rmsd 3.03444e+02 2.47451e+01 1.93677e-04 DD step 10611999 load imb.: force 17.6% Step Time Lambda 10612000 212240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23919e+03 1.22261e+04 3.28784e+01 5.58769e+01 -9.05580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51068e+04 -1.53223e+04 -1.25433e+05 3.14841e+04 -9.39488e+04 Temperature Pressure (bar) Constr. rmsd 3.01161e+02 4.46802e+01 1.96634e-04 DD step 10612499 load imb.: force 19.0% Step Time Lambda 10612500 212250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17945e+03 1.21914e+04 2.25568e+01 3.97023e+01 -9.14976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46690e+04 -1.52469e+04 -1.25980e+05 3.14855e+04 -9.44949e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 2.73750e+01 1.91047e-04 DD step 10612999 load imb.: force 23.1% Step Time Lambda 10613000 212260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06957e+03 1.22900e+04 3.49814e+01 5.67179e+01 -9.13442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45470e+04 -1.52448e+04 -1.25685e+05 3.13946e+04 -9.42901e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 -8.85800e+01 1.93363e-04 DD step 10613499 load imb.: force 25.2% Step Time Lambda 10613500 212270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15442e+03 1.24954e+04 3.14666e+01 6.36647e+01 -9.17544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46240e+04 -1.53237e+04 -1.25957e+05 3.13576e+04 -9.45996e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 1.59096e+00 1.90197e-04 DD step 10613999 load imb.: force 16.5% Step Time Lambda 10614000 212280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24167e+03 1.24697e+04 2.29149e+01 7.07806e+01 -9.12108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52577e+04 -1.52983e+04 -1.25962e+05 3.12248e+04 -9.47371e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 7.71160e+01 1.98596e-04 DD step 10614499 load imb.: force 17.5% Step Time Lambda 10614500 212290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25055e+03 1.23339e+04 4.60555e+01 6.52413e+01 -9.17603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50603e+04 -1.54503e+04 -1.26575e+05 3.13203e+04 -9.52550e+04 Temperature Pressure (bar) Constr. rmsd 2.99594e+02 3.68525e+01 1.91283e-04 DD step 10614999 load imb.: force 19.3% Step Time Lambda 10615000 212300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25253e+03 1.24340e+04 2.60965e+01 7.67144e+01 -9.11806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51214e+04 -1.54149e+04 -1.25928e+05 3.11909e+04 -9.47366e+04 Temperature Pressure (bar) Constr. rmsd 2.98356e+02 -6.94654e+00 1.89409e-04 DD step 10615499 load imb.: force 20.2% Step Time Lambda 10615500 212310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14029e+03 1.21033e+04 2.48040e+01 7.62663e+01 -9.19051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40027e+04 -1.51523e+04 -1.25716e+05 3.12657e+04 -9.44498e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 6.49456e+00 1.98334e-04 DD step 10615999 load imb.: force 19.7% Step Time Lambda 10616000 212320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12920e+03 1.22257e+04 3.37658e+01 5.31634e+01 -9.14831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46008e+04 -1.52163e+04 -1.25858e+05 3.12948e+04 -9.45635e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 6.22279e+00 1.90385e-04 DD step 10616499 load imb.: force 18.2% Step Time Lambda 10616500 212330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08379e+03 1.23148e+04 2.80486e+01 4.88934e+01 -9.04194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49865e+04 -1.52624e+04 -1.25193e+05 3.18006e+04 -9.33921e+04 Temperature Pressure (bar) Constr. rmsd 3.04188e+02 -3.26589e+01 1.96955e-04 DD step 10616999 load imb.: force 19.3% Step Time Lambda 10617000 212340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02745e+03 1.22856e+04 2.33582e+01 7.64271e+01 -9.12342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45566e+04 -1.52000e+04 -1.25578e+05 3.14527e+04 -9.41252e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 -1.01890e+02 1.99258e-04 DD step 10617499 load imb.: force 17.4% Step Time Lambda 10617500 212350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20702e+03 1.20760e+04 4.57826e+01 5.61024e+01 -9.17599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45762e+04 -1.52368e+04 -1.26188e+05 3.13925e+04 -9.47954e+04 Temperature Pressure (bar) Constr. rmsd 3.00285e+02 9.55742e+01 1.91044e-04 DD step 10617999 load imb.: force 18.2% Step Time Lambda 10618000 212360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97052e+03 1.25054e+04 4.04568e+01 6.60888e+01 -9.17150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49467e+04 -1.52294e+04 -1.26309e+05 3.10248e+04 -9.52838e+04 Temperature Pressure (bar) Constr. rmsd 2.96767e+02 -1.13823e+02 1.90033e-04 DD step 10618499 load imb.: force 18.6% Step Time Lambda 10618500 212370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97414e+03 1.24099e+04 3.24700e+01 8.15836e+01 -9.08539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44724e+04 -1.52107e+04 -1.25039e+05 3.11719e+04 -9.38670e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 -7.62031e+01 1.97303e-04 DD step 10618999 load imb.: force 20.9% Step Time Lambda 10619000 212380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06635e+03 1.24637e+04 3.72053e+01 5.48437e+01 -9.12870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49342e+04 -1.54981e+04 -1.26097e+05 3.21344e+04 -9.39628e+04 Temperature Pressure (bar) Constr. rmsd 3.07381e+02 -8.78633e+01 2.01205e-04 DD step 10619499 load imb.: force 19.7% Step Time Lambda 10619500 212390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98891e+03 1.23220e+04 1.99536e+01 3.68421e+01 -9.11889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55104e+04 -1.53414e+04 -1.26673e+05 3.13465e+04 -9.53265e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 6.31681e+01 2.05098e-04 DD step 10619999 load imb.: force 18.0% Step Time Lambda 10620000 212400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02561e+03 1.21721e+04 3.74049e+01 6.45657e+01 -9.16613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54504e+04 -1.51742e+04 -1.26986e+05 3.14455e+04 -9.55408e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 1.01917e+02 2.04957e-04 DD step 10620499 load imb.: force 18.4% Step Time Lambda 10620500 212410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11038e+03 1.23334e+04 2.04337e+01 6.06384e+01 -9.14767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50466e+04 -1.52830e+04 -1.26282e+05 3.14527e+04 -9.48288e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 4.55199e+01 1.93434e-04 DD step 10620999 load imb.: force 17.9% Step Time Lambda 10621000 212420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22006e+03 1.22137e+04 3.54591e+01 4.30365e+01 -9.14505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40092e+04 -1.51823e+04 -1.25130e+05 3.17864e+04 -9.33433e+04 Temperature Pressure (bar) Constr. rmsd 3.04052e+02 -4.93982e+01 1.99168e-04 DD step 10621499 load imb.: force 19.7% Step Time Lambda 10621500 212430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99170e+03 1.21464e+04 1.62207e+01 7.53081e+01 -9.13209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44694e+04 -1.51763e+04 -1.25737e+05 3.18449e+04 -9.38921e+04 Temperature Pressure (bar) Constr. rmsd 3.04612e+02 1.02639e+02 2.00623e-04 DD step 10621999 load imb.: force 21.3% Step Time Lambda 10622000 212440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10097e+03 1.22642e+04 3.11813e+01 6.36184e+01 -9.12550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46536e+04 -1.52254e+04 -1.25674e+05 3.11009e+04 -9.45732e+04 Temperature Pressure (bar) Constr. rmsd 2.97495e+02 8.60282e+01 1.86626e-04 DD step 10622499 load imb.: force 17.1% Step Time Lambda 10622500 212450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15378e+03 1.20742e+04 4.84759e+01 5.46898e+01 -9.15070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46302e+04 -1.51377e+04 -1.25944e+05 3.12470e+04 -9.46967e+04 Temperature Pressure (bar) Constr. rmsd 2.98893e+02 -8.47076e+01 1.90993e-04 DD step 10622999 load imb.: force 22.2% Step Time Lambda 10623000 212460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06197e+03 1.22660e+04 3.11446e+01 7.53402e+01 -9.11751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47964e+04 -1.53227e+04 -1.25860e+05 3.16493e+04 -9.42105e+04 Temperature Pressure (bar) Constr. rmsd 3.02741e+02 -5.14156e+01 2.13448e-04 DD step 10623499 load imb.: force 19.8% Step Time Lambda 10623500 212470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04506e+03 1.22668e+04 2.54669e+01 4.48391e+01 -9.13983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53210e+04 -1.52057e+04 -1.26543e+05 3.12138e+04 -9.53290e+04 Temperature Pressure (bar) Constr. rmsd 2.98576e+02 1.72118e+01 2.06769e-04 DD step 10623999 load imb.: force 19.3% Step Time Lambda 10624000 212480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03301e+03 1.20053e+04 2.41106e+01 4.77595e+01 -9.06294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49907e+04 -1.51857e+04 -1.25696e+05 3.08542e+04 -9.48414e+04 Temperature Pressure (bar) Constr. rmsd 2.95135e+02 -5.50974e+01 1.92196e-04 DD step 10624499 load imb.: force 20.6% Step Time Lambda 10624500 212490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08920e+03 1.22528e+04 2.72500e+01 7.46913e+01 -9.06742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50883e+04 -1.53020e+04 -1.25621e+05 3.11722e+04 -9.44484e+04 Temperature Pressure (bar) Constr. rmsd 2.98177e+02 5.75564e+01 1.87575e-04 DD step 10624999 load imb.: force 19.3% Step Time Lambda 10625000 212500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08151e+03 1.20738e+04 3.06150e+01 8.50184e+01 -9.05468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49396e+04 -1.52178e+04 -1.25433e+05 3.13538e+04 -9.40795e+04 Temperature Pressure (bar) Constr. rmsd 2.99914e+02 -6.02529e+01 1.93529e-04 DD step 10625499 load imb.: force 21.9% Step Time Lambda 10625500 212510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11600e+03 1.23029e+04 3.14524e+01 8.22814e+01 -9.07177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50113e+04 -1.53872e+04 -1.25584e+05 3.14386e+04 -9.41450e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 6.40518e+01 1.98481e-04 DD step 10625999 load imb.: force 18.4% Step Time Lambda 10626000 212520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09248e+03 1.21903e+04 3.68945e+01 4.68443e+01 -9.14797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46397e+04 -1.51761e+04 -1.25929e+05 3.12596e+04 -9.46695e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 5.20188e+01 2.01065e-04 DD step 10626499 load imb.: force 20.7% Step Time Lambda 10626500 212530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88646e+03 1.22766e+04 3.85083e+01 3.52482e+01 -9.14874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50467e+04 -1.52523e+04 -1.26550e+05 3.15680e+04 -9.49816e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 3.13909e+01 1.95874e-04 DD step 10626999 load imb.: force 16.5% Step Time Lambda 10627000 212540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05993e+03 1.20256e+04 3.44642e+01 5.60338e+01 -9.11401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46855e+04 -1.51402e+04 -1.25790e+05 3.08309e+04 -9.49589e+04 Temperature Pressure (bar) Constr. rmsd 2.94912e+02 -6.14534e+01 2.03147e-04 DD step 10627499 load imb.: force 20.6% Step Time Lambda 10627500 212550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91540e+03 1.22210e+04 3.82887e+01 6.61378e+01 -9.18249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42887e+04 -1.52348e+04 -1.26108e+05 3.13063e+04 -9.48013e+04 Temperature Pressure (bar) Constr. rmsd 2.99460e+02 -2.53067e+01 1.96260e-04 DD step 10627999 load imb.: force 18.2% Step Time Lambda 10628000 212560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02463e+03 1.22823e+04 3.64047e+01 3.77121e+01 -9.11063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51075e+04 -1.53056e+04 -1.26138e+05 3.12198e+04 -9.49187e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 -3.96372e+01 1.88879e-04 DD step 10628499 load imb.: force 23.2% Step Time Lambda 10628500 212570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15000e+03 1.22147e+04 3.73845e+01 5.31006e+01 -9.15294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49838e+04 -1.54160e+04 -1.26474e+05 3.09831e+04 -9.54909e+04 Temperature Pressure (bar) Constr. rmsd 2.96369e+02 1.37416e+01 1.84898e-04 DD step 10628999 load imb.: force 19.1% Step Time Lambda 10629000 212580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18193e+03 1.20390e+04 3.18802e+01 6.91769e+01 -9.11271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53138e+04 -1.51766e+04 -1.26295e+05 3.12993e+04 -9.49962e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 2.68916e+01 1.83923e-04 DD step 10629499 load imb.: force 18.1% Step Time Lambda 10629500 212590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19838e+03 1.21065e+04 4.12780e+01 5.60608e+01 -9.14507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44102e+04 -1.52461e+04 -1.25705e+05 3.16914e+04 -9.40134e+04 Temperature Pressure (bar) Constr. rmsd 3.03143e+02 -3.76911e+01 1.89803e-04 DD step 10629999 load imb.: force 20.2% Step Time Lambda 10630000 212600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96148e+03 1.23606e+04 4.21973e+01 5.62484e+01 -9.09381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42057e+04 -1.52914e+04 -1.25015e+05 3.16843e+04 -9.33304e+04 Temperature Pressure (bar) Constr. rmsd 3.03076e+02 -2.96763e+01 1.98541e-04 DD step 10630499 load imb.: force 20.0% Step Time Lambda 10630500 212610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96279e+03 1.18842e+04 2.79127e+01 5.82866e+01 -9.14525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47132e+04 -1.51258e+04 -1.26358e+05 3.13065e+04 -9.50518e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 5.67257e+01 1.93780e-04 DD step 10630999 load imb.: force 23.5% Step Time Lambda 10631000 212620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08222e+03 1.20659e+04 2.98041e+01 7.97778e+01 -9.08502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44086e+04 -1.49931e+04 -1.24994e+05 3.10650e+04 -9.39292e+04 Temperature Pressure (bar) Constr. rmsd 2.97152e+02 3.38059e+01 1.92299e-04 DD step 10631499 load imb.: force 18.3% Step Time Lambda 10631500 212630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02403e+03 1.21535e+04 4.71327e+01 5.39610e+01 -9.07696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51855e+04 -1.52783e+04 -1.25955e+05 3.07615e+04 -9.51933e+04 Temperature Pressure (bar) Constr. rmsd 2.94249e+02 7.26701e+00 1.98149e-04 DD step 10631999 load imb.: force 22.3% Step Time Lambda 10632000 212640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04149e+03 1.22355e+04 3.96657e+01 8.87242e+01 -9.10511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52204e+04 -1.53667e+04 -1.26233e+05 3.15278e+04 -9.47050e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 -1.07172e+02 1.98332e-04 DD step 10632499 load imb.: force 18.4% Step Time Lambda 10632500 212650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12985e+03 1.23099e+04 4.19240e+01 5.14344e+01 -9.13126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43688e+04 -1.53780e+04 -1.25526e+05 3.16055e+04 -9.39208e+04 Temperature Pressure (bar) Constr. rmsd 3.02322e+02 -1.24909e+01 1.98196e-04 DD step 10632999 load imb.: force 18.0% Step Time Lambda 10633000 212660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15837e+03 1.22475e+04 4.39313e+01 5.15114e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52067e+04 -1.53178e+04 -1.26240e+05 3.07981e+04 -9.54416e+04 Temperature Pressure (bar) Constr. rmsd 2.94599e+02 9.45860e+01 1.91481e-04 DD step 10633499 load imb.: force 17.3% Step Time Lambda 10633500 212670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30465e+03 1.21148e+04 3.46034e+01 5.82399e+01 -9.12686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44950e+04 -1.52717e+04 -1.25523e+05 3.17587e+04 -9.37643e+04 Temperature Pressure (bar) Constr. rmsd 3.03787e+02 2.15618e+01 2.02744e-04 DD step 10633999 load imb.: force 19.8% Step Time Lambda 10634000 212680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09838e+03 1.20602e+04 4.02023e+01 4.24149e+01 -9.12273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52018e+04 -1.51120e+04 -1.26300e+05 3.10474e+04 -9.52525e+04 Temperature Pressure (bar) Constr. rmsd 2.96983e+02 -1.91405e+01 2.00352e-04 DD step 10634499 load imb.: force 20.9% Step Time Lambda 10634500 212690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04181e+03 1.21049e+04 2.93918e+01 5.52197e+01 -9.16360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45219e+04 -1.51778e+04 -1.26104e+05 3.15941e+04 -9.45103e+04 Temperature Pressure (bar) Constr. rmsd 3.02213e+02 -9.06238e+01 2.05454e-04 DD step 10634999 load imb.: force 19.3% Step Time Lambda 10635000 212700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07434e+03 1.22564e+04 2.06786e+01 8.15195e+01 -9.05204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48367e+04 -1.52603e+04 -1.25184e+05 3.11592e+04 -9.40252e+04 Temperature Pressure (bar) Constr. rmsd 2.98053e+02 1.22913e+01 1.97954e-04 DD step 10635499 load imb.: force 17.7% Step Time Lambda 10635500 212710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13459e+03 1.22622e+04 2.44416e+01 8.40010e+01 -9.10632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49370e+04 -1.52112e+04 -1.25706e+05 3.12507e+04 -9.44554e+04 Temperature Pressure (bar) Constr. rmsd 2.98929e+02 8.25633e+00 1.86367e-04 DD step 10635999 load imb.: force 19.3% Step Time Lambda 10636000 212720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02579e+03 1.22115e+04 2.02790e+01 7.30152e+01 -9.16784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42486e+04 -1.52134e+04 -1.25810e+05 3.13661e+04 -9.44438e+04 Temperature Pressure (bar) Constr. rmsd 3.00032e+02 -4.54895e+01 2.00380e-04 DD step 10636499 load imb.: force 22.1% Step Time Lambda 10636500 212730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99761e+03 1.22345e+04 1.69512e+01 5.59878e+01 -9.11156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45936e+04 -1.51216e+04 -1.25526e+05 3.14912e+04 -9.40346e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 -3.33854e+01 1.84042e-04 DD step 10636999 load imb.: force 16.8% Step Time Lambda 10637000 212740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00441e+03 1.23126e+04 2.00429e+01 7.60893e+01 -9.16541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45527e+04 -1.53279e+04 -1.26122e+05 3.12362e+04 -9.48854e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 -6.16491e+01 1.91478e-04 DD step 10637499 load imb.: force 17.9% Step Time Lambda 10637500 212750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84371e+03 1.23805e+04 3.27118e+01 5.85959e+01 -9.15000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44888e+04 -1.53308e+04 -1.26004e+05 3.13696e+04 -9.46345e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 -4.80813e+01 1.98900e-04 DD step 10637999 load imb.: force 17.7% Step Time Lambda 10638000 212760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14341e+03 1.21538e+04 2.63581e+01 7.86161e+01 -9.10387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48916e+04 -1.53167e+04 -1.25845e+05 3.11290e+04 -9.47158e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 1.00235e+02 1.91864e-04 DD step 10638499 load imb.: force 17.9% Step Time Lambda 10638500 212770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12414e+03 1.21845e+04 4.04615e+01 5.40645e+01 -9.14669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51110e+04 -1.53399e+04 -1.26515e+05 3.17740e+04 -9.47407e+04 Temperature Pressure (bar) Constr. rmsd 3.03934e+02 -1.10494e+02 1.93370e-04 DD step 10638999 load imb.: force 19.8% Step Time Lambda 10639000 212780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15797e+03 1.21029e+04 2.78636e+01 6.98021e+01 -9.08799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48499e+04 -1.52968e+04 -1.25668e+05 3.13566e+04 -9.43115e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 7.36610e+01 2.01350e-04 DD step 10639499 load imb.: force 18.9% Step Time Lambda 10639500 212790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15360e+03 1.24913e+04 4.62884e+01 9.03753e+01 -9.10241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47401e+04 -1.54254e+04 -1.25408e+05 3.14890e+04 -9.39189e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 3.92481e+01 1.90343e-04 DD step 10639999 load imb.: force 18.4% Step Time Lambda 10640000 212800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05160e+03 1.20008e+04 3.68687e+01 6.06425e+01 -9.15443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48250e+04 -1.52305e+04 -1.26450e+05 3.11899e+04 -9.52599e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 -7.86138e+01 1.86104e-04 DD step 10640499 load imb.: force 18.7% Step Time Lambda 10640500 212810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19282e+03 1.22712e+04 2.38290e+01 6.27596e+01 -9.11129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51373e+04 -1.53220e+04 -1.26022e+05 3.21188e+04 -9.39029e+04 Temperature Pressure (bar) Constr. rmsd 3.07232e+02 -2.06802e+01 2.00811e-04 DD step 10640999 load imb.: force 19.0% Step Time Lambda 10641000 212820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12262e+03 1.23636e+04 3.69078e+01 7.08403e+01 -9.08962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53494e+04 -1.52899e+04 -1.25941e+05 3.15087e+04 -9.44328e+04 Temperature Pressure (bar) Constr. rmsd 3.01396e+02 7.97036e+01 1.98750e-04 DD step 10641499 load imb.: force 17.7% Step Time Lambda 10641500 212830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95583e+03 1.21449e+04 4.13971e+01 6.92345e+01 -9.07299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48318e+04 -1.51475e+04 -1.25498e+05 3.14278e+04 -9.40701e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 -9.31908e+01 1.99738e-04 DD step 10641999 load imb.: force 16.6% Step Time Lambda 10642000 212840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25339e+03 1.24323e+04 4.63362e+01 5.61575e+01 -9.12808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46804e+04 -1.54229e+04 -1.25596e+05 3.13969e+04 -9.41990e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 -3.50822e+01 2.00134e-04 DD step 10642499 load imb.: force 18.2% Step Time Lambda 10642500 212850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18433e+03 1.24101e+04 4.02288e+01 5.16521e+01 -9.07240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53120e+04 -1.54687e+04 -1.25818e+05 3.11819e+04 -9.46364e+04 Temperature Pressure (bar) Constr. rmsd 2.98270e+02 1.51917e+01 1.90654e-04 DD step 10642999 load imb.: force 18.8% Step Time Lambda 10643000 212860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08606e+03 1.22597e+04 4.40294e+01 6.57945e+01 -9.08564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53656e+04 -1.53122e+04 -1.26079e+05 3.10763e+04 -9.50023e+04 Temperature Pressure (bar) Constr. rmsd 2.97260e+02 6.94106e+00 1.99500e-04 DD step 10643499 load imb.: force 20.8% Step Time Lambda 10643500 212870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09621e+03 1.23596e+04 3.22086e+01 3.84693e+01 -9.13580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48049e+04 -1.52530e+04 -1.25889e+05 3.10957e+04 -9.47937e+04 Temperature Pressure (bar) Constr. rmsd 2.97445e+02 1.96644e+01 1.99178e-04 DD step 10643999 load imb.: force 19.0% Step Time Lambda 10644000 212880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31635e+03 1.21637e+04 2.81503e+01 5.75928e+01 -9.09405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45597e+04 -1.51259e+04 -1.25060e+05 3.12605e+04 -9.37997e+04 Temperature Pressure (bar) Constr. rmsd 2.99022e+02 -2.83684e+01 1.99915e-04 DD step 10644499 load imb.: force 21.9% Step Time Lambda 10644500 212890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05119e+03 1.22871e+04 2.36693e+01 6.40349e+01 -9.08414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52115e+04 -1.53457e+04 -1.25973e+05 3.17084e+04 -9.42642e+04 Temperature Pressure (bar) Constr. rmsd 3.03306e+02 6.39503e+01 2.03436e-04 DD step 10644999 load imb.: force 19.4% Step Time Lambda 10645000 212900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96393e+03 1.18625e+04 2.78058e+01 4.80538e+01 -9.07194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43565e+04 -1.51964e+04 -1.25370e+05 3.13090e+04 -9.40610e+04 Temperature Pressure (bar) Constr. rmsd 2.99486e+02 -7.99995e+01 1.96875e-04 DD step 10645499 load imb.: force 22.0% Step Time Lambda 10645500 212910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96994e+03 1.21854e+04 2.75176e+01 5.45981e+01 -9.15618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50862e+04 -1.53328e+04 -1.26743e+05 3.12497e+04 -9.54936e+04 Temperature Pressure (bar) Constr. rmsd 2.98919e+02 5.79849e+00 1.82866e-04 DD step 10645999 load imb.: force 22.8% Step Time Lambda 10646000 212920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18774e+03 1.21775e+04 2.15971e+01 5.94240e+01 -9.11087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46715e+04 -1.51839e+04 -1.25518e+05 3.07373e+04 -9.47806e+04 Temperature Pressure (bar) Constr. rmsd 2.94017e+02 -3.44282e+01 1.98895e-04 DD step 10646499 load imb.: force 19.7% Step Time Lambda 10646500 212930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91747e+03 1.20758e+04 4.34205e+01 7.24946e+01 -9.15243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40768e+04 -1.51062e+04 -1.25598e+05 3.08288e+04 -9.47693e+04 Temperature Pressure (bar) Constr. rmsd 2.94893e+02 -5.56961e+01 1.94681e-04 DD step 10646999 load imb.: force 21.6% Step Time Lambda 10647000 212940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05042e+03 1.24234e+04 4.09062e+01 5.86883e+01 -9.14956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46381e+04 -1.53635e+04 -1.25924e+05 3.18236e+04 -9.41003e+04 Temperature Pressure (bar) Constr. rmsd 3.04408e+02 -1.01889e+01 2.06132e-04 DD step 10647499 load imb.: force 20.2% Step Time Lambda 10647500 212950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81047e+03 1.20730e+04 4.10805e+01 4.97512e+01 -9.05936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42776e+04 -1.51036e+04 -1.25000e+05 3.09753e+04 -9.40252e+04 Temperature Pressure (bar) Constr. rmsd 2.96293e+02 -3.84864e+01 1.91148e-04 DD step 10647999 load imb.: force 19.3% Step Time Lambda 10648000 212960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82645e+03 1.24126e+04 3.32906e+01 8.58854e+01 -9.11405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53466e+04 -1.52407e+04 -1.26369e+05 3.14207e+04 -9.49488e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 4.51981e+01 1.86206e-04 DD step 10648499 load imb.: force 17.5% Step Time Lambda 10648500 212970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99052e+03 1.21175e+04 4.54272e+01 5.54778e+01 -9.10012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43630e+04 -1.52058e+04 -1.25361e+05 3.12122e+04 -9.41490e+04 Temperature Pressure (bar) Constr. rmsd 2.98560e+02 -1.23565e+01 2.05301e-04 DD step 10648999 load imb.: force 20.6% Step Time Lambda 10649000 212980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89594e+03 1.21803e+04 4.33048e+01 7.22568e+01 -9.12485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41017e+04 -1.52911e+04 -1.25449e+05 3.12753e+04 -9.41742e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 -3.39445e+01 2.00444e-04 DD step 10649499 load imb.: force 17.1% Step Time Lambda 10649500 212990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99097e+03 1.22054e+04 3.79708e+01 6.50070e+01 -9.14103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51588e+04 -1.52589e+04 -1.26529e+05 3.11750e+04 -9.53537e+04 Temperature Pressure (bar) Constr. rmsd 2.98204e+02 6.50738e+01 1.85877e-04 DD step 10649999 load imb.: force 20.1% Step Time Lambda 10650000 213000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05501e+03 1.22608e+04 2.82430e+01 5.50775e+01 -9.17728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46203e+04 -1.51895e+04 -1.26184e+05 3.18334e+04 -9.43501e+04 Temperature Pressure (bar) Constr. rmsd 3.04502e+02 1.94805e+01 2.02746e-04 DD step 10650499 load imb.: force 18.3% Step Time Lambda 10650500 213010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91623e+03 1.23120e+04 3.97344e+01 5.41467e+01 -9.10959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50972e+04 -1.52315e+04 -1.26102e+05 3.13532e+04 -9.47493e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 2.39901e+01 1.94496e-04 DD step 10650999 load imb.: force 20.8% Step Time Lambda 10651000 213020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04146e+03 1.22239e+04 3.01071e+01 5.79326e+01 -9.14385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45830e+04 -1.50843e+04 -1.25752e+05 3.08399e+04 -9.49125e+04 Temperature Pressure (bar) Constr. rmsd 2.94999e+02 -5.93069e+01 1.85737e-04 DD step 10651499 load imb.: force 18.3% Step Time Lambda 10651500 213030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80609e+03 1.21718e+04 2.61276e+01 9.51179e+01 -9.11202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46352e+04 -1.50974e+04 -1.25754e+05 3.12681e+04 -9.44856e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 -1.62652e+01 1.93822e-04 DD step 10651999 load imb.: force 20.6% Step Time Lambda 10652000 213040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78248e+03 1.21510e+04 2.65571e+01 5.54905e+01 -9.13729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45855e+04 -1.51020e+04 -1.26045e+05 3.14747e+04 -9.45701e+04 Temperature Pressure (bar) Constr. rmsd 3.01071e+02 3.77464e+01 2.13717e-04 DD step 10652499 load imb.: force 19.9% Step Time Lambda 10652500 213050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14494e+03 1.23868e+04 2.91493e+01 7.83078e+01 -9.11299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51446e+04 -1.53033e+04 -1.25939e+05 3.12190e+04 -9.47196e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 -4.83516e+01 1.91350e-04 DD step 10652999 load imb.: force 19.9% Step Time Lambda 10653000 213060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12240e+03 1.22833e+04 3.01602e+01 6.42464e+01 -9.11715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52895e+04 -1.52261e+04 -1.26187e+05 3.13984e+04 -9.47886e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -4.29691e+01 1.97766e-04 DD step 10653499 load imb.: force 23.2% Step Time Lambda 10653500 213070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94501e+03 1.23478e+04 4.64855e+01 5.00246e+01 -9.09919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50569e+04 -1.53352e+04 -1.25995e+05 3.13887e+04 -9.46059e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 4.72648e+01 1.98468e-04 DD step 10653999 load imb.: force 18.7% Step Time Lambda 10654000 213080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11583e+03 1.23843e+04 3.01053e+01 7.01967e+01 -9.12314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48619e+04 -1.53030e+04 -1.25796e+05 3.17417e+04 -9.40542e+04 Temperature Pressure (bar) Constr. rmsd 3.03625e+02 -5.04078e+01 1.99483e-04 DD step 10654499 load imb.: force 19.4% Step Time Lambda 10654500 213090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07595e+03 1.21812e+04 3.60223e+01 7.68289e+01 -9.10319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42402e+04 -1.51429e+04 -1.25045e+05 3.14417e+04 -9.36034e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 -3.43935e+01 1.93615e-04 DD step 10654999 load imb.: force 17.7% Step Time Lambda 10655000 213100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03390e+03 1.22571e+04 2.53193e+01 4.29058e+01 -9.09025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55297e+04 -1.52943e+04 -1.26367e+05 3.11391e+04 -9.52281e+04 Temperature Pressure (bar) Constr. rmsd 2.97861e+02 8.34287e+01 1.93774e-04 DD step 10655499 load imb.: force 18.8% Step Time Lambda 10655500 213110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07976e+03 1.22255e+04 4.18738e+01 5.61268e+01 -9.06823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51218e+04 -1.52673e+04 -1.25668e+05 3.10659e+04 -9.46021e+04 Temperature Pressure (bar) Constr. rmsd 2.97160e+02 -2.34822e+00 1.96299e-04 DD step 10655999 load imb.: force 23.9% Step Time Lambda 10656000 213120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08968e+03 1.21384e+04 3.92150e+01 4.72709e+01 -9.15436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47097e+04 -1.51296e+04 -1.26068e+05 3.17572e+04 -9.43112e+04 Temperature Pressure (bar) Constr. rmsd 3.03773e+02 -6.39350e+01 2.04754e-04 DD step 10656499 load imb.: force 18.8% Step Time Lambda 10656500 213130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91783e+03 1.21036e+04 4.73876e+01 9.32135e+01 -9.09272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48179e+04 -1.51828e+04 -1.25766e+05 3.16689e+04 -9.40970e+04 Temperature Pressure (bar) Constr. rmsd 3.02929e+02 1.05776e+01 1.88849e-04 DD step 10656999 load imb.: force 17.2% Step Time Lambda 10657000 213140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94012e+03 1.22360e+04 2.98367e+01 6.00437e+01 -9.03498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49152e+04 -1.53150e+04 -1.25314e+05 3.18206e+04 -9.34935e+04 Temperature Pressure (bar) Constr. rmsd 3.04379e+02 2.87538e+01 2.06009e-04 DD step 10657499 load imb.: force 19.9% Step Time Lambda 10657500 213150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93742e+03 1.23990e+04 2.99031e+01 8.17887e+01 -9.16489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54360e+04 -1.52586e+04 -1.26895e+05 3.10270e+04 -9.58682e+04 Temperature Pressure (bar) Constr. rmsd 2.96788e+02 -1.09419e+02 1.89568e-04 DD step 10657999 load imb.: force 17.9% Step Time Lambda 10658000 213160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00396e+03 1.21273e+04 3.90759e+01 8.59259e+01 -9.09122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.52481e+04 -1.25808e+05 3.17611e+04 -9.40466e+04 Temperature Pressure (bar) Constr. rmsd 3.03810e+02 8.79794e+01 1.88117e-04 DD step 10658499 load imb.: force 19.1% Step Time Lambda 10658500 213170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85984e+03 1.24078e+04 3.24048e+01 5.70910e+01 -9.08781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57752e+04 -1.52285e+04 -1.26525e+05 3.15397e+04 -9.49849e+04 Temperature Pressure (bar) Constr. rmsd 3.01692e+02 2.98890e+01 2.00258e-04 DD step 10658999 load imb.: force 19.0% Step Time Lambda 10659000 213180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07170e+03 1.21605e+04 3.51905e+01 6.25069e+01 -9.12332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45496e+04 -1.51881e+04 -1.25641e+05 3.10536e+04 -9.45875e+04 Temperature Pressure (bar) Constr. rmsd 2.97042e+02 2.31421e+01 1.94241e-04 DD step 10659499 load imb.: force 20.5% Step Time Lambda 10659500 213190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95671e+03 1.21694e+04 6.26305e+01 6.07423e+01 -9.15179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43942e+04 -1.51731e+04 -1.25836e+05 3.13028e+04 -9.45328e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 -6.85347e+01 1.91145e-04 DD step 10659999 load imb.: force 20.4% Step Time Lambda 10660000 213200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20842e+03 1.21937e+04 4.82507e+01 6.40252e+01 -9.14911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46317e+04 -1.53366e+04 -1.25945e+05 3.15577e+04 -9.43874e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 -4.82509e+00 1.88657e-04 DD step 10660499 load imb.: force 17.7% Step Time Lambda 10660500 213210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92915e+03 1.21636e+04 4.19560e+01 6.00608e+01 -9.10850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50234e+04 -1.52030e+04 -1.26117e+05 3.16891e+04 -9.44274e+04 Temperature Pressure (bar) Constr. rmsd 3.03122e+02 -1.54525e+01 1.95434e-04 DD step 10660999 load imb.: force 21.1% Step Time Lambda 10661000 213220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07362e+03 1.22758e+04 4.08233e+01 5.24104e+01 -9.07851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48172e+04 -1.53377e+04 -1.25497e+05 3.13208e+04 -9.41766e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 1.12864e+02 1.99192e-04 DD step 10661499 load imb.: force 23.4% Step Time Lambda 10661500 213230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12207e+03 1.20332e+04 3.03568e+01 6.08697e+01 -9.09689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47247e+04 -1.53867e+04 -1.25834e+05 3.11603e+04 -9.46735e+04 Temperature Pressure (bar) Constr. rmsd 2.98063e+02 -2.83001e+00 1.93172e-04 DD step 10661999 load imb.: force 20.5% Step Time Lambda 10662000 213240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07039e+03 1.20225e+04 5.37069e+01 6.31947e+01 -9.13219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46743e+04 -1.51395e+04 -1.25926e+05 3.17882e+04 -9.41377e+04 Temperature Pressure (bar) Constr. rmsd 3.04070e+02 2.91917e+01 1.93995e-04 DD step 10662499 load imb.: force 23.3% Step Time Lambda 10662500 213250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09350e+03 1.20637e+04 3.86137e+01 8.60781e+01 -9.11517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46718e+04 -1.52862e+04 -1.25828e+05 3.14851e+04 -9.43428e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 8.91251e+01 1.99379e-04 DD step 10662999 load imb.: force 19.0% Step Time Lambda 10663000 213260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11070e+03 1.22657e+04 4.21102e+01 7.76181e+01 -9.13230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44082e+04 -1.53307e+04 -1.25566e+05 3.08737e+04 -9.46921e+04 Temperature Pressure (bar) Constr. rmsd 2.95322e+02 -2.82566e+01 1.90445e-04 DD step 10663499 load imb.: force 20.7% Step Time Lambda 10663500 213270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16527e+03 1.24464e+04 3.82025e+01 5.65632e+01 -9.14468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49980e+04 -1.53671e+04 -1.26105e+05 3.18511e+04 -9.42543e+04 Temperature Pressure (bar) Constr. rmsd 3.04671e+02 6.13822e+01 1.97842e-04 DD step 10663999 load imb.: force 19.0% Step Time Lambda 10664000 213280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25673e+03 1.20761e+04 3.11883e+01 6.78725e+01 -9.08431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49342e+04 -1.53479e+04 -1.25693e+05 3.19944e+04 -9.36989e+04 Temperature Pressure (bar) Constr. rmsd 3.06042e+02 6.68700e+01 1.98357e-04 DD step 10664499 load imb.: force 19.4% Step Time Lambda 10664500 213290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96365e+03 1.21287e+04 5.27048e+01 5.60723e+01 -9.15989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51341e+04 -1.52574e+04 -1.26789e+05 3.15065e+04 -9.52826e+04 Temperature Pressure (bar) Constr. rmsd 3.01375e+02 -3.41642e+01 1.99299e-04 DD step 10664999 load imb.: force 18.4% Step Time Lambda 10665000 213300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19542e+03 1.22537e+04 4.42969e+01 4.18238e+01 -9.16102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49288e+04 -1.52003e+04 -1.26204e+05 3.07018e+04 -9.55023e+04 Temperature Pressure (bar) Constr. rmsd 2.93678e+02 2.59711e+01 1.91528e-04 DD step 10665499 load imb.: force 18.5% Step Time Lambda 10665500 213310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79887e+03 1.23058e+04 3.64872e+01 5.19066e+01 -9.07998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51447e+04 -1.52476e+04 -1.25999e+05 3.15902e+04 -9.44089e+04 Temperature Pressure (bar) Constr. rmsd 3.02176e+02 3.97203e+01 1.94185e-04 DD step 10665999 load imb.: force 20.8% Step Time Lambda 10666000 213320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87208e+03 1.21926e+04 2.88753e+01 6.96768e+01 -9.09103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48751e+04 -1.51050e+04 -1.25727e+05 3.09795e+04 -9.47476e+04 Temperature Pressure (bar) Constr. rmsd 2.96334e+02 -8.85716e+01 1.99373e-04 DD step 10666499 load imb.: force 20.6% Step Time Lambda 10666500 213330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20099e+03 1.22106e+04 2.48853e+01 5.00028e+01 -9.13126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45085e+04 -1.52539e+04 -1.25589e+05 3.09188e+04 -9.46697e+04 Temperature Pressure (bar) Constr. rmsd 2.95753e+02 -3.37406e+01 1.95141e-04 DD step 10666999 load imb.: force 24.2% Step Time Lambda 10667000 213340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02087e+03 1.21975e+04 2.72181e+01 6.95258e+01 -9.09225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48863e+04 -1.52465e+04 -1.25740e+05 3.14575e+04 -9.42828e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 -1.48783e+02 1.99756e-04 DD step 10667499 load imb.: force 19.9% Step Time Lambda 10667500 213350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03003e+03 1.22526e+04 2.55950e+01 5.62882e+01 -9.12406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51519e+04 -1.52839e+04 -1.26312e+05 3.14101e+04 -9.49018e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 6.73795e+01 1.96316e-04 DD step 10667999 load imb.: force 20.1% Step Time Lambda 10668000 213360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06186e+03 1.22504e+04 2.49647e+01 5.44889e+01 -9.17841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40436e+04 -1.50928e+04 -1.25529e+05 3.12157e+04 -9.43132e+04 Temperature Pressure (bar) Constr. rmsd 2.98593e+02 -9.60528e+01 1.96077e-04 DD step 10668499 load imb.: force 17.1% Step Time Lambda 10668500 213370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03418e+03 1.21152e+04 2.60603e+01 7.47170e+01 -9.09091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45464e+04 -1.52394e+04 -1.25445e+05 3.14573e+04 -9.39874e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 2.68568e+01 1.93951e-04 DD step 10668999 load imb.: force 20.4% Step Time Lambda 10669000 213380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13281e+03 1.20699e+04 4.01257e+01 6.22939e+01 -9.12364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46467e+04 -1.52916e+04 -1.25870e+05 3.15602e+04 -9.43094e+04 Temperature Pressure (bar) Constr. rmsd 3.01889e+02 2.66226e+00 1.87129e-04 DD step 10669499 load imb.: force 20.1% Step Time Lambda 10669500 213390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16105e+03 1.22256e+04 2.33023e+01 5.05570e+01 -9.09127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48636e+04 -1.53041e+04 -1.25620e+05 3.16687e+04 -9.39512e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 -2.61017e+00 2.02663e-04 DD step 10669999 load imb.: force 20.4% Step Time Lambda 10670000 213400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97167e+03 1.21570e+04 4.34321e+01 6.10872e+01 -9.03831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50345e+04 -1.52524e+04 -1.25437e+05 3.18144e+04 -9.36224e+04 Temperature Pressure (bar) Constr. rmsd 3.04320e+02 4.82903e+01 1.87831e-04 DD step 10670499 load imb.: force 19.8% Step Time Lambda 10670500 213410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05280e+03 1.21140e+04 2.30648e+01 5.98036e+01 -9.05792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48271e+04 -1.52578e+04 -1.25414e+05 3.11902e+04 -9.42242e+04 Temperature Pressure (bar) Constr. rmsd 2.98350e+02 4.48142e+01 1.92026e-04 DD step 10670999 load imb.: force 17.6% Step Time Lambda 10671000 213420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22143e+03 1.22280e+04 3.13090e+01 5.41952e+01 -9.11589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49736e+04 -1.52607e+04 -1.25858e+05 3.16291e+04 -9.42292e+04 Temperature Pressure (bar) Constr. rmsd 3.02548e+02 8.45948e+01 2.01893e-04 DD step 10671499 load imb.: force 16.9% Step Time Lambda 10671500 213430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08537e+03 1.21570e+04 4.82121e+01 6.04091e+01 -9.11506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46306e+04 -1.53428e+04 -1.25773e+05 3.13925e+04 -9.43805e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -1.81934e+01 1.82210e-04 DD step 10671999 load imb.: force 20.4% Step Time Lambda 10672000 213440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98408e+03 1.21794e+04 3.04465e+01 6.43177e+01 -9.14757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44155e+04 -1.51972e+04 -1.25830e+05 3.11407e+04 -9.46895e+04 Temperature Pressure (bar) Constr. rmsd 2.97876e+02 -1.42477e+01 1.84800e-04 DD step 10672499 load imb.: force 22.2% Step Time Lambda 10672500 213450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01999e+03 1.20732e+04 3.18462e+01 6.78418e+01 -9.08305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45225e+04 -1.51905e+04 -1.25351e+05 3.16644e+04 -9.36862e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 7.49553e+01 1.97138e-04 DD step 10672999 load imb.: force 18.3% Step Time Lambda 10673000 213460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26546e+03 1.22364e+04 5.36772e+01 6.88989e+01 -9.18166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47304e+04 -1.54130e+04 -1.26336e+05 3.16831e+04 -9.46524e+04 Temperature Pressure (bar) Constr. rmsd 3.03064e+02 5.15727e+01 1.96779e-04 DD step 10673499 load imb.: force 18.6% Step Time Lambda 10673500 213470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10573e+03 1.23188e+04 3.14329e+01 4.38608e+01 -9.06041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50405e+04 -1.55520e+04 -1.25697e+05 3.17397e+04 -9.39571e+04 Temperature Pressure (bar) Constr. rmsd 3.03606e+02 -3.23163e+01 1.91396e-04 DD step 10673999 load imb.: force 19.3% Step Time Lambda 10674000 213480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91189e+03 1.22423e+04 3.69698e+01 5.04465e+01 -9.09972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42103e+04 -1.52640e+04 -1.25230e+05 3.20237e+04 -9.32061e+04 Temperature Pressure (bar) Constr. rmsd 3.06322e+02 -3.55184e+01 1.98665e-04 DD step 10674499 load imb.: force 19.0% Step Time Lambda 10674500 213490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10486e+03 1.24165e+04 3.86299e+01 5.49004e+01 -9.09838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53592e+04 -1.54276e+04 -1.26156e+05 3.15041e+04 -9.46517e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 -2.91416e+01 1.93858e-04 DD step 10674999 load imb.: force 17.3% Step Time Lambda 10675000 213500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08003e+03 1.20515e+04 4.33589e+01 6.23549e+01 -9.10336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46351e+04 -1.52834e+04 -1.25715e+05 3.13503e+04 -9.43645e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 6.96600e+00 2.00106e-04 DD step 10675499 load imb.: force 18.2% Step Time Lambda 10675500 213510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03772e+03 1.20550e+04 2.03774e+01 5.60768e+01 -9.12797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39454e+04 -1.52526e+04 -1.25309e+05 3.10727e+04 -9.42359e+04 Temperature Pressure (bar) Constr. rmsd 2.97225e+02 -1.19777e+02 1.90875e-04 DD step 10675999 load imb.: force 18.8% Step Time Lambda 10676000 213520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98998e+03 1.24109e+04 3.87995e+01 6.59486e+01 -9.09734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43435e+04 -1.53298e+04 -1.25141e+05 3.17442e+04 -9.33968e+04 Temperature Pressure (bar) Constr. rmsd 3.03649e+02 1.27526e+02 2.11019e-04 DD step 10676499 load imb.: force 18.8% Step Time Lambda 10676500 213530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27510e+03 1.22327e+04 2.63060e+01 4.47426e+01 -9.11805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48107e+04 -1.53207e+04 -1.25733e+05 3.15401e+04 -9.41929e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 -2.73943e+01 2.12407e-04 DD step 10676999 load imb.: force 18.8% Step Time Lambda 10677000 213540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20890e+03 1.22490e+04 4.08938e+01 5.86499e+01 -9.10968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43346e+04 -1.53257e+04 -1.25200e+05 3.15930e+04 -9.36067e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 -6.94344e+01 2.06710e-04 DD step 10677499 load imb.: force 19.5% Step Time Lambda 10677500 213550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21232e+03 1.22696e+04 2.60492e+01 7.20196e+01 -9.13189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50550e+04 -1.52750e+04 -1.26069e+05 3.14130e+04 -9.46560e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 -1.06778e+02 1.89143e-04 DD step 10677999 load imb.: force 22.0% Step Time Lambda 10678000 213560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04454e+03 1.22411e+04 4.00235e+01 5.37171e+01 -9.09594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47630e+04 -1.52351e+04 -1.25578e+05 3.15310e+04 -9.40472e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 1.15209e+02 1.95905e-04 DD step 10678499 load imb.: force 20.3% Step Time Lambda 10678500 213570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21305e+03 1.24685e+04 3.80928e+01 4.69359e+01 -9.13646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49453e+04 -1.53879e+04 -1.25931e+05 3.13896e+04 -9.45417e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 3.16974e+01 1.88782e-04 DD step 10678999 load imb.: force 19.2% Step Time Lambda 10679000 213580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11974e+03 1.22738e+04 2.05120e+01 5.12873e+01 -9.09845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50411e+04 -1.53611e+04 -1.25921e+05 3.16219e+04 -9.42995e+04 Temperature Pressure (bar) Constr. rmsd 3.02479e+02 2.66400e+01 1.99204e-04 DD step 10679499 load imb.: force 22.5% Step Time Lambda 10679500 213590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88546e+03 1.22229e+04 5.72028e+01 4.75664e+01 -9.14526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46795e+04 -1.52670e+04 -1.26186e+05 3.16489e+04 -9.45371e+04 Temperature Pressure (bar) Constr. rmsd 3.02737e+02 -6.02312e+01 1.92147e-04 DD step 10679999 load imb.: force 19.5% Step Time Lambda 10680000 213600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97453e+03 1.23199e+04 3.16983e+01 5.57214e+01 -9.09880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52624e+04 -1.52784e+04 -1.26147e+05 3.13409e+04 -9.48060e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 6.48197e+01 1.88712e-04 DD step 10680499 load imb.: force 16.8% Step Time Lambda 10680500 213610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05039e+03 1.21061e+04 3.99584e+01 6.62479e+01 -9.14230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53337e+04 -1.52872e+04 -1.26781e+05 3.11989e+04 -9.55824e+04 Temperature Pressure (bar) Constr. rmsd 2.98433e+02 8.41571e+01 1.93108e-04 DD step 10680999 load imb.: force 19.9% Step Time Lambda 10681000 213620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04060e+03 1.23336e+04 4.11976e+01 6.48017e+01 -9.12415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49394e+04 -1.52686e+04 -1.25969e+05 3.14571e+04 -9.45122e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 -1.06886e+01 1.95797e-04 DD step 10681499 load imb.: force 21.0% Step Time Lambda 10681500 213630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84210e+03 1.23056e+04 2.82584e+01 6.13868e+01 -9.04268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44825e+04 -1.51686e+04 -1.24840e+05 3.17029e+04 -9.31375e+04 Temperature Pressure (bar) Constr. rmsd 3.03253e+02 -3.84450e+01 1.89127e-04 DD step 10681999 load imb.: force 20.6% Step Time Lambda 10682000 213640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04280e+03 1.23509e+04 3.75242e+01 5.03057e+01 -9.12704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45341e+04 -1.52763e+04 -1.25599e+05 3.13977e+04 -9.42017e+04 Temperature Pressure (bar) Constr. rmsd 3.00334e+02 8.71006e+01 2.04400e-04 DD step 10682499 load imb.: force 20.4% Step Time Lambda 10682500 213650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06561e+03 1.20683e+04 3.69824e+01 6.28476e+01 -9.09503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48466e+04 -1.51554e+04 -1.25719e+05 3.12366e+04 -9.44821e+04 Temperature Pressure (bar) Constr. rmsd 2.98793e+02 -3.58620e+01 1.90308e-04 DD step 10682999 load imb.: force 19.0% Step Time Lambda 10683000 213660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06130e+03 1.22399e+04 2.86761e+01 6.80188e+01 -9.12607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49783e+04 -1.53938e+04 -1.26235e+05 3.16056e+04 -9.46293e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 3.97705e+01 1.93072e-04 DD step 10683499 load imb.: force 20.1% Step Time Lambda 10683500 213670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15954e+03 1.24905e+04 3.38911e+01 7.75021e+01 -9.04559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51181e+04 -1.54087e+04 -1.25221e+05 3.09193e+04 -9.43020e+04 Temperature Pressure (bar) Constr. rmsd 2.95758e+02 4.00477e+01 1.94815e-04 DD step 10683999 load imb.: force 20.3% Step Time Lambda 10684000 213680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21743e+03 1.20331e+04 3.75354e+01 7.84487e+01 -9.14544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44782e+04 -1.52325e+04 -1.25799e+05 3.13360e+04 -9.44626e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 3.19587e+01 2.03138e-04 DD step 10684499 load imb.: force 20.6% Step Time Lambda 10684500 213690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24895e+03 1.22330e+04 3.30411e+01 5.65663e+01 -9.15498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45769e+04 -1.52052e+04 -1.25760e+05 3.11690e+04 -9.45914e+04 Temperature Pressure (bar) Constr. rmsd 2.98147e+02 -2.51193e+01 2.04994e-04 DD step 10684999 load imb.: force 23.1% Step Time Lambda 10685000 213700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03012e+03 1.22818e+04 3.75585e+01 7.60052e+01 -9.12222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51185e+04 -1.53621e+04 -1.26277e+05 3.14429e+04 -9.48344e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 -5.34600e+01 1.99709e-04 DD step 10685499 load imb.: force 21.2% Step Time Lambda 10685500 213710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20404e+03 1.20268e+04 5.35901e+01 7.14657e+01 -9.11047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51562e+04 -1.51997e+04 -1.26105e+05 3.16559e+04 -9.44489e+04 Temperature Pressure (bar) Constr. rmsd 3.02804e+02 -1.02305e+01 1.95913e-04 DD step 10685999 load imb.: force 22.2% Step Time Lambda 10686000 213720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14880e+03 1.24442e+04 3.29380e+01 6.06038e+01 -9.11392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52489e+04 -1.54863e+04 -1.26188e+05 3.12595e+04 -9.49284e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 3.49218e+01 1.96510e-04 DD step 10686499 load imb.: force 20.3% Step Time Lambda 10686500 213730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06514e+03 1.23710e+04 3.24637e+01 5.15819e+01 -9.10584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53092e+04 -1.53556e+04 -1.26203e+05 3.11615e+04 -9.50415e+04 Temperature Pressure (bar) Constr. rmsd 2.98075e+02 -2.97696e+00 2.12251e-04 DD step 10686999 load imb.: force 18.6% Step Time Lambda 10687000 213740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17202e+03 1.19994e+04 4.16626e+01 6.18560e+01 -9.14101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38944e+04 -1.51379e+04 -1.25168e+05 3.09197e+04 -9.42479e+04 Temperature Pressure (bar) Constr. rmsd 2.95762e+02 -3.78910e+01 1.92839e-04 DD step 10687499 load imb.: force 18.2% Step Time Lambda 10687500 213750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92402e+03 1.20276e+04 4.43523e+01 5.87334e+01 -9.07690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51981e+04 -1.50974e+04 -1.26010e+05 3.17434e+04 -9.42664e+04 Temperature Pressure (bar) Constr. rmsd 3.03641e+02 5.99125e+01 1.93970e-04 DD step 10687999 load imb.: force 22.4% Step Time Lambda 10688000 213760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96868e+03 1.19820e+04 4.55109e+01 7.17905e+01 -9.13391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38003e+04 -1.49050e+04 -1.24976e+05 3.13135e+04 -9.36630e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 -3.61176e+01 1.88828e-04 DD step 10688499 load imb.: force 19.8% Step Time Lambda 10688500 213770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05478e+03 1.22279e+04 3.50963e+01 6.58553e+01 -9.14467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50106e+04 -1.52140e+04 -1.26288e+05 3.18690e+04 -9.44186e+04 Temperature Pressure (bar) Constr. rmsd 3.04842e+02 -3.99915e+01 1.90125e-04 DD step 10688999 load imb.: force 19.5% Step Time Lambda 10689000 213780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00673e+03 1.21774e+04 3.26074e+01 5.20634e+01 -9.17806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46129e+04 -1.52360e+04 -1.26361e+05 3.14388e+04 -9.49218e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 2.25382e+01 1.98187e-04 DD step 10689499 load imb.: force 21.6% Step Time Lambda 10689500 213790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11357e+03 1.22761e+04 4.88143e+01 5.79900e+01 -9.08148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52519e+04 -1.52871e+04 -1.25857e+05 3.15107e+04 -9.43466e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 -7.54549e+00 1.82756e-04 DD step 10689999 load imb.: force 17.7% Step Time Lambda 10690000 213800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12457e+03 1.22683e+04 3.92457e+01 6.86854e+01 -9.11113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47794e+04 -1.53917e+04 -1.25782e+05 3.14154e+04 -9.43662e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 1.08254e+02 1.98579e-04 DD step 10690499 load imb.: force 17.5% Step Time Lambda 10690500 213810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11522e+03 1.23376e+04 4.17629e+01 8.26844e+01 -9.10797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48533e+04 -1.53348e+04 -1.25690e+05 3.11531e+04 -9.45374e+04 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 1.18452e+01 1.96987e-04 DD step 10690999 load imb.: force 25.1% Step Time Lambda 10691000 213820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89890e+03 1.23772e+04 3.13247e+01 6.31098e+01 -9.10567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47138e+04 -1.52329e+04 -1.25633e+05 3.11418e+04 -9.44911e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 5.84685e+00 1.93180e-04 DD step 10691499 load imb.: force 19.4% Step Time Lambda 10691500 213830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31339e+03 1.21469e+04 3.34534e+01 6.49588e+01 -9.13645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42702e+04 -1.51171e+04 -1.25193e+05 3.13091e+04 -9.38839e+04 Temperature Pressure (bar) Constr. rmsd 2.99487e+02 2.07706e+01 1.91338e-04 DD step 10691999 load imb.: force 20.7% Step Time Lambda 10692000 213840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34860e+03 1.24070e+04 4.55566e+01 5.78306e+01 -9.12193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50226e+04 -1.54079e+04 -1.25791e+05 3.14026e+04 -9.43882e+04 Temperature Pressure (bar) Constr. rmsd 3.00381e+02 2.87954e+01 2.02292e-04 DD step 10692499 load imb.: force 17.8% Step Time Lambda 10692500 213850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18823e+03 1.20852e+04 4.21004e+01 7.33065e+01 -9.08455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48189e+04 -1.52297e+04 -1.25505e+05 3.11676e+04 -9.43377e+04 Temperature Pressure (bar) Constr. rmsd 2.98134e+02 -3.20686e+01 1.86260e-04 DD step 10692999 load imb.: force 21.9% Step Time Lambda 10693000 213860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02044e+03 1.23613e+04 2.37967e+01 7.56130e+01 -9.04906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52309e+04 -1.52928e+04 -1.25533e+05 3.11632e+04 -9.43699e+04 Temperature Pressure (bar) Constr. rmsd 2.98091e+02 7.03305e+00 1.93204e-04 DD step 10693499 load imb.: force 22.3% Step Time Lambda 10693500 213870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00249e+03 1.23042e+04 4.53069e+01 7.00618e+01 -9.09443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47942e+04 -1.52562e+04 -1.25573e+05 3.12402e+04 -9.43324e+04 Temperature Pressure (bar) Constr. rmsd 2.98828e+02 -1.21005e+01 2.03837e-04 DD step 10693999 load imb.: force 21.0% Step Time Lambda 10694000 213880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25020e+03 1.22308e+04 3.21214e+01 7.35241e+01 -9.13540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43403e+04 -1.52907e+04 -1.25398e+05 3.10076e+04 -9.43908e+04 Temperature Pressure (bar) Constr. rmsd 2.96603e+02 -3.12531e+01 1.95785e-04 DD step 10694499 load imb.: force 17.2% Step Time Lambda 10694500 213890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96830e+03 1.24020e+04 3.77857e+01 5.19582e+01 -9.13590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50646e+04 -1.52830e+04 -1.26247e+05 3.14886e+04 -9.47580e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 1.55824e+00 1.85709e-04 DD step 10694999 load imb.: force 19.6% Step Time Lambda 10695000 213900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92518e+03 1.25622e+04 2.54043e+01 3.94146e+01 -9.07265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43486e+04 -1.52405e+04 -1.24763e+05 3.10708e+04 -9.36927e+04 Temperature Pressure (bar) Constr. rmsd 2.97207e+02 -1.00288e+02 1.89344e-04 DD step 10695499 load imb.: force 24.9% Step Time Lambda 10695500 213910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05706e+03 1.21333e+04 3.83253e+01 4.26020e+01 -9.09613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49115e+04 -1.52091e+04 -1.25811e+05 3.13614e+04 -9.44492e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 1.72695e+01 2.04149e-04 DD step 10695999 load imb.: force 19.7% Step Time Lambda 10696000 213920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02954e+03 1.22391e+04 4.10737e+01 7.93394e+01 -9.11079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50192e+04 -1.51960e+04 -1.25934e+05 3.14279e+04 -9.45062e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 1.58272e+02 1.98042e-04 DD step 10696499 load imb.: force 22.2% Step Time Lambda 10696500 213930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92742e+03 1.24233e+04 3.46418e+01 5.62471e+01 -9.10197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46373e+04 -1.51484e+04 -1.25364e+05 3.14078e+04 -9.39559e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -9.41221e+01 2.01040e-04 DD step 10696999 load imb.: force 19.2% Step Time Lambda 10697000 213940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35326e+03 1.25668e+04 1.84062e+01 8.14806e+01 -9.15212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51503e+04 -1.53918e+04 -1.26043e+05 3.12185e+04 -9.48249e+04 Temperature Pressure (bar) Constr. rmsd 2.98620e+02 -2.59412e+01 2.03205e-04 DD step 10697499 load imb.: force 20.9% Step Time Lambda 10697500 213950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10121e+03 1.23139e+04 2.43264e+01 7.79716e+01 -9.04251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52303e+04 -1.52029e+04 -1.25341e+05 3.11944e+04 -9.41464e+04 Temperature Pressure (bar) Constr. rmsd 2.98390e+02 4.13464e+01 2.04205e-04 DD step 10697999 load imb.: force 21.1% Step Time Lambda 10698000 213960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07288e+03 1.24576e+04 4.16043e+01 4.90232e+01 -9.06603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44025e+04 -1.53076e+04 -1.24749e+05 3.13412e+04 -9.34080e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -1.55966e+01 1.92753e-04 DD step 10698499 load imb.: force 17.2% Step Time Lambda 10698500 213970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07641e+03 1.24536e+04 5.26117e+01 5.11186e+01 -9.08818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50112e+04 -1.52045e+04 -1.25464e+05 3.13148e+04 -9.41489e+04 Temperature Pressure (bar) Constr. rmsd 2.99542e+02 1.52882e+02 1.92180e-04 DD step 10698999 load imb.: force 17.4% Step Time Lambda 10699000 213980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09068e+03 1.19985e+04 5.90046e+01 5.62249e+01 -9.07148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44402e+04 -1.50989e+04 -1.25050e+05 3.10698e+04 -9.39797e+04 Temperature Pressure (bar) Constr. rmsd 2.97198e+02 -1.06368e+01 1.80530e-04 DD step 10699499 load imb.: force 20.5% Step Time Lambda 10699500 213990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16972e+03 1.23176e+04 5.38646e+01 7.15866e+01 -9.11473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50376e+04 -1.52921e+04 -1.25864e+05 3.15044e+04 -9.43599e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 -4.03378e+01 1.96934e-04 DD step 10699999 load imb.: force 20.7% Step Time Lambda 10700000 214000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15860e+03 1.21358e+04 3.10982e+01 7.38983e+01 -9.09565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46327e+04 -1.53236e+04 -1.25513e+05 3.07035e+04 -9.48100e+04 Temperature Pressure (bar) Constr. rmsd 2.93694e+02 2.11045e+01 1.97360e-04 DD step 10700499 load imb.: force 17.9% Step Time Lambda 10700500 214010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01357e+03 1.24795e+04 3.73642e+01 5.66864e+01 -9.10244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50771e+04 -1.53519e+04 -1.25866e+05 3.09615e+04 -9.49047e+04 Temperature Pressure (bar) Constr. rmsd 2.96162e+02 7.60431e+00 1.98749e-04 DD step 10700999 load imb.: force 20.5% Step Time Lambda 10701000 214020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48816e+03 1.24516e+04 5.12829e+01 8.40451e+01 -9.11401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56137e+04 -1.55122e+04 -1.26191e+05 3.12192e+04 -9.49716e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 2.38438e+00 1.86498e-04 DD step 10701499 load imb.: force 18.6% Step Time Lambda 10701500 214030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96593e+03 1.25611e+04 4.02957e+01 6.44789e+01 -9.12342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56849e+04 -1.54110e+04 -1.26698e+05 3.12101e+04 -9.54882e+04 Temperature Pressure (bar) Constr. rmsd 2.98540e+02 -1.16537e+01 1.88614e-04 DD step 10701999 load imb.: force 19.4% Step Time Lambda 10702000 214040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93866e+03 1.21637e+04 4.40429e+01 5.54338e+01 -9.08328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48593e+04 -1.50871e+04 -1.25577e+05 3.12999e+04 -9.42775e+04 Temperature Pressure (bar) Constr. rmsd 2.99399e+02 -8.67602e+00 1.89257e-04 DD step 10702499 load imb.: force 19.6% Step Time Lambda 10702500 214050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14311e+03 1.21817e+04 3.60352e+01 6.47965e+01 -9.14053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42989e+04 -1.53697e+04 -1.25648e+05 3.10820e+04 -9.45661e+04 Temperature Pressure (bar) Constr. rmsd 2.97315e+02 -1.28856e+01 2.00454e-04 DD step 10702999 load imb.: force 18.9% Step Time Lambda 10703000 214060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19562e+03 1.24462e+04 6.46259e+01 5.14687e+01 -9.15254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50377e+04 -1.55465e+04 -1.26352e+05 3.11974e+04 -9.51542e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 -1.91316e+01 1.98656e-04 DD step 10703499 load imb.: force 18.8% Step Time Lambda 10703500 214070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10970e+03 1.23792e+04 4.53972e+01 8.20149e+01 -9.15012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51023e+04 -1.54753e+04 -1.26462e+05 3.09171e+04 -9.55453e+04 Temperature Pressure (bar) Constr. rmsd 2.95737e+02 1.22801e+01 1.93906e-04 DD step 10703999 load imb.: force 16.4% Step Time Lambda 10704000 214080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25338e+03 1.22433e+04 4.24603e+01 8.74535e+01 -9.11689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44429e+04 -1.52348e+04 -1.25220e+05 3.14566e+04 -9.37635e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 -4.06012e+01 1.92763e-04 DD step 10704499 load imb.: force 18.2% Step Time Lambda 10704500 214090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08222e+03 1.22237e+04 4.72483e+01 6.98385e+01 -9.14560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43637e+04 -1.52334e+04 -1.25630e+05 3.12666e+04 -9.43636e+04 Temperature Pressure (bar) Constr. rmsd 2.99080e+02 -4.76698e+01 1.96527e-04 DD step 10704999 load imb.: force 19.4% Step Time Lambda 10705000 214100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28911e+03 1.22791e+04 5.37911e+01 5.51379e+01 -9.17890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43467e+04 -1.52458e+04 -1.25704e+05 3.13854e+04 -9.43189e+04 Temperature Pressure (bar) Constr. rmsd 3.00217e+02 2.13482e+01 1.89905e-04 DD step 10705499 load imb.: force 18.5% Step Time Lambda 10705500 214110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12058e+03 1.23752e+04 5.21936e+01 5.77961e+01 -9.07965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47001e+04 -1.52980e+04 -1.25189e+05 3.11177e+04 -9.40711e+04 Temperature Pressure (bar) Constr. rmsd 2.97656e+02 1.06308e+02 1.93736e-04 DD step 10705999 load imb.: force 18.4% Step Time Lambda 10706000 214120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14228e+03 1.21023e+04 5.13752e+01 4.87858e+01 -9.06999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51834e+04 -1.53712e+04 -1.25910e+05 3.15021e+04 -9.44076e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 8.65452e+01 1.94611e-04 DD step 10706499 load imb.: force 17.5% Step Time Lambda 10706500 214130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20902e+03 1.23268e+04 5.26090e+01 5.38199e+01 -9.11941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45691e+04 -1.52501e+04 -1.25371e+05 3.13341e+04 -9.40369e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 -2.17927e+01 1.93078e-04 DD step 10706999 load imb.: force 19.6% Step Time Lambda 10707000 214140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10845e+03 1.22615e+04 4.75870e+01 9.49116e+01 -9.10818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43191e+04 -1.53284e+04 -1.25217e+05 3.14979e+04 -9.37190e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 2.63243e-01 2.03904e-04 DD step 10707499 load imb.: force 19.2% Step Time Lambda 10707500 214150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06901e+03 1.22302e+04 6.16043e+01 6.07238e+01 -9.07074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47934e+04 -1.52410e+04 -1.25320e+05 3.16894e+04 -9.36310e+04 Temperature Pressure (bar) Constr. rmsd 3.03124e+02 -3.36880e+01 1.93167e-04 DD step 10707999 load imb.: force 20.6% Step Time Lambda 10708000 214160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09646e+03 1.23215e+04 5.87480e+01 3.27233e+01 -9.13525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41810e+04 -1.52742e+04 -1.25298e+05 3.15621e+04 -9.37362e+04 Temperature Pressure (bar) Constr. rmsd 3.01907e+02 1.45349e+01 1.98509e-04 DD step 10708499 load imb.: force 17.6% Step Time Lambda 10708500 214170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21443e+03 1.24973e+04 4.70681e+01 6.47180e+01 -9.14089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48889e+04 -1.53680e+04 -1.25842e+05 3.16987e+04 -9.41435e+04 Temperature Pressure (bar) Constr. rmsd 3.03214e+02 9.72300e-01 2.11517e-04 DD step 10708999 load imb.: force 17.1% Step Time Lambda 10709000 214180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02917e+03 1.22904e+04 4.94689e+01 8.67115e+01 -9.11399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54921e+04 -1.51511e+04 -1.26327e+05 3.13373e+04 -9.49901e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 -1.00499e+02 1.86805e-04 DD step 10709499 load imb.: force 18.5% Step Time Lambda 10709500 214190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01500e+03 1.23945e+04 4.70839e+01 4.93375e+01 -9.14028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55440e+04 -1.53962e+04 -1.26837e+05 3.11134e+04 -9.57237e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 -1.87247e+01 2.07098e-04 DD step 10709999 load imb.: force 20.8% Step Time Lambda 10710000 214200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23403e+03 1.23515e+04 4.39132e+01 7.78851e+01 -9.12441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54031e+04 -1.53942e+04 -1.26334e+05 3.16286e+04 -9.47054e+04 Temperature Pressure (bar) Constr. rmsd 3.02543e+02 1.79737e+01 2.00382e-04 DD step 10710499 load imb.: force 20.1% Step Time Lambda 10710500 214210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06242e+03 1.25515e+04 2.86320e+01 7.27088e+01 -9.17840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44637e+04 -1.53185e+04 -1.25851e+05 3.18976e+04 -9.39534e+04 Temperature Pressure (bar) Constr. rmsd 3.05116e+02 -6.39566e+01 2.01918e-04 DD step 10710999 load imb.: force 16.6% Step Time Lambda 10711000 214220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99654e+03 1.21298e+04 4.95447e+01 5.33879e+01 -9.10545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48196e+04 -1.50852e+04 -1.25730e+05 3.18166e+04 -9.39134e+04 Temperature Pressure (bar) Constr. rmsd 3.04341e+02 6.37200e+01 2.07861e-04 DD step 10711499 load imb.: force 19.3% Step Time Lambda 10711500 214230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02238e+03 1.22270e+04 4.19641e+01 7.61520e+01 -9.14262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44333e+04 -1.51721e+04 -1.25664e+05 3.12737e+04 -9.43904e+04 Temperature Pressure (bar) Constr. rmsd 2.99148e+02 -6.83538e+01 1.98795e-04 DD step 10711999 load imb.: force 20.2% Step Time Lambda 10712000 214240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02002e+03 1.22309e+04 4.43150e+01 8.33232e+01 -9.14234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56122e+04 -1.53539e+04 -1.27011e+05 3.12587e+04 -9.57522e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 1.08814e+02 1.91996e-04 DD step 10712499 load imb.: force 16.8% Step Time Lambda 10712500 214250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08157e+03 1.22934e+04 2.28959e+01 4.09094e+01 -9.16714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45614e+04 -1.51483e+04 -1.25942e+05 3.16075e+04 -9.43347e+04 Temperature Pressure (bar) Constr. rmsd 3.02341e+02 1.96944e+01 1.98654e-04 DD step 10712999 load imb.: force 18.7% Step Time Lambda 10713000 214260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10360e+03 1.22395e+04 3.67246e+01 6.91385e+01 -9.14533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47351e+04 -1.51868e+04 -1.25926e+05 3.11674e+04 -9.47589e+04 Temperature Pressure (bar) Constr. rmsd 2.98132e+02 1.65307e+01 2.02600e-04 DD step 10713499 load imb.: force 19.8% Step Time Lambda 10713500 214270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10142e+03 1.23676e+04 2.66547e+01 6.73829e+01 -9.14021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50721e+04 -1.54093e+04 -1.26320e+05 3.16211e+04 -9.46994e+04 Temperature Pressure (bar) Constr. rmsd 3.02471e+02 1.00540e+02 2.06315e-04 DD step 10713999 load imb.: force 18.5% Step Time Lambda 10714000 214280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09280e+03 1.20841e+04 4.20405e+01 7.86698e+01 -9.14073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40964e+04 -1.51120e+04 -1.25318e+05 3.09152e+04 -9.44030e+04 Temperature Pressure (bar) Constr. rmsd 2.95719e+02 -3.43066e+01 1.86595e-04 DD step 10714499 load imb.: force 22.9% Step Time Lambda 10714500 214290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98505e+03 1.22321e+04 2.63530e+01 7.46950e+01 -9.10035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48909e+04 -1.52558e+04 -1.25832e+05 3.12298e+04 -9.46022e+04 Temperature Pressure (bar) Constr. rmsd 2.98728e+02 -9.04261e-01 1.88812e-04 DD step 10714999 load imb.: force 20.0% Step Time Lambda 10715000 214300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28141e+03 1.23313e+04 3.22898e+01 5.64854e+01 -9.18341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45923e+04 -1.54087e+04 -1.26134e+05 3.07931e+04 -9.53405e+04 Temperature Pressure (bar) Constr. rmsd 2.94551e+02 -3.17474e+01 1.94585e-04 DD step 10715499 load imb.: force 20.9% Step Time Lambda 10715500 214310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08309e+03 1.22576e+04 4.79716e+01 5.16536e+01 -9.08390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51881e+04 -1.51491e+04 -1.25736e+05 3.12225e+04 -9.45134e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 7.35090e+01 1.88645e-04 DD step 10715999 load imb.: force 21.7% Step Time Lambda 10716000 214320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90460e+03 1.21965e+04 2.98504e+01 7.32444e+01 -9.10617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47889e+04 -1.51913e+04 -1.25838e+05 3.07977e+04 -9.50400e+04 Temperature Pressure (bar) Constr. rmsd 2.94595e+02 3.60204e+01 2.04255e-04 DD step 10716499 load imb.: force 22.5% Step Time Lambda 10716500 214330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07415e+03 1.23446e+04 5.08758e+01 5.07541e+01 -9.14871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42451e+04 -1.52240e+04 -1.25436e+05 3.17935e+04 -9.36424e+04 Temperature Pressure (bar) Constr. rmsd 3.04120e+02 -8.95148e+01 1.90590e-04 DD step 10716999 load imb.: force 21.0% Step Time Lambda 10717000 214340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07380e+03 1.21482e+04 3.75088e+01 8.15156e+01 -9.08456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46186e+04 -1.52357e+04 -1.25359e+05 3.10271e+04 -9.43318e+04 Temperature Pressure (bar) Constr. rmsd 2.96789e+02 -7.20900e+00 1.98753e-04 DD step 10717499 load imb.: force 20.2% Step Time Lambda 10717500 214350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14767e+03 1.21072e+04 4.98321e+01 6.38549e+01 -9.07529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46564e+04 -1.51664e+04 -1.25207e+05 3.14382e+04 -9.37689e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 7.21252e+01 1.83528e-04 DD step 10717999 load imb.: force 18.0% Step Time Lambda 10718000 214360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92449e+03 1.23694e+04 4.53751e+01 6.13003e+01 -9.07999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55415e+04 -1.53126e+04 -1.26253e+05 3.14900e+04 -9.47634e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 -7.62380e+00 1.92645e-04 DD step 10718499 load imb.: force 22.1% Step Time Lambda 10718500 214370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17075e+03 1.25330e+04 5.51278e+01 8.55158e+01 -9.14515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50305e+04 -1.54337e+04 -1.26071e+05 3.12780e+04 -9.47934e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 5.11418e+01 1.94388e-04 DD step 10718999 load imb.: force 17.7% Step Time Lambda 10719000 214380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05057e+03 1.24237e+04 3.76566e+01 4.84223e+01 -9.14466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46996e+04 -1.53641e+04 -1.25950e+05 3.13243e+04 -9.46256e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 -8.55224e+00 2.02816e-04 DD step 10719499 load imb.: force 17.9% Step Time Lambda 10719500 214390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06151e+03 1.22082e+04 4.87420e+01 6.01765e+01 -9.07213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52898e+04 -1.51923e+04 -1.25825e+05 3.13876e+04 -9.44372e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 9.89047e+01 1.99261e-04 DD step 10719999 load imb.: force 18.7% Step Time Lambda 10720000 214400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91891e+03 1.22695e+04 3.66207e+01 5.95932e+01 -9.06686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50605e+04 -1.52540e+04 -1.25698e+05 3.13101e+04 -9.43884e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 -7.75773e+01 2.01033e-04 DD step 10720499 load imb.: force 16.1% Step Time Lambda 10720500 214410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07794e+03 1.22244e+04 3.90750e+01 5.19685e+01 -9.10846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46555e+04 -1.52243e+04 -1.25571e+05 3.10689e+04 -9.45020e+04 Temperature Pressure (bar) Constr. rmsd 2.97190e+02 2.45608e+00 1.98036e-04 DD step 10720999 load imb.: force 22.8% Step Time Lambda 10721000 214420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07258e+03 1.22209e+04 4.67676e+01 5.33387e+01 -9.14200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46865e+04 -1.52357e+04 -1.25949e+05 3.12302e+04 -9.47186e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 -5.11568e+01 1.97482e-04 DD step 10721499 load imb.: force 18.3% Step Time Lambda 10721500 214430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96820e+03 1.22503e+04 3.58982e+01 5.58329e+01 -9.08395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53517e+04 -1.52593e+04 -1.26140e+05 3.12620e+04 -9.48783e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 -7.25894e+00 2.01383e-04 DD step 10721999 load imb.: force 18.7% Step Time Lambda 10722000 214440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00081e+03 1.22704e+04 3.70178e+01 5.15784e+01 -9.10911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43001e+04 -1.52315e+04 -1.25263e+05 3.16993e+04 -9.35636e+04 Temperature Pressure (bar) Constr. rmsd 3.03219e+02 -1.64150e+02 1.95604e-04 DD step 10722499 load imb.: force 18.3% Step Time Lambda 10722500 214450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19651e+03 1.23937e+04 2.54506e+01 4.89026e+01 -9.16492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45581e+04 -1.53507e+04 -1.25893e+05 3.16172e+04 -9.42762e+04 Temperature Pressure (bar) Constr. rmsd 3.02434e+02 -5.48905e+01 2.00879e-04 DD step 10722999 load imb.: force 18.8% Step Time Lambda 10723000 214460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09594e+03 1.23314e+04 4.28088e+01 8.09141e+01 -9.11163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46209e+04 -1.52354e+04 -1.25422e+05 3.09324e+04 -9.44892e+04 Temperature Pressure (bar) Constr. rmsd 2.95883e+02 -7.77572e+01 1.93189e-04 DD step 10723499 load imb.: force 16.3% Step Time Lambda 10723500 214470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30575e+03 1.23602e+04 4.48903e+01 5.68488e+01 -9.08871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48494e+04 -1.53003e+04 -1.25269e+05 3.13849e+04 -9.38843e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 -4.08415e+01 1.87393e-04 DD step 10723999 load imb.: force 18.2% Step Time Lambda 10724000 214480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06287e+03 1.24853e+04 3.23347e+01 5.51372e+01 -9.19226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49643e+04 -1.53434e+04 -1.26595e+05 3.14521e+04 -9.51425e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 -9.81590e+00 1.92929e-04 DD step 10724499 load imb.: force 22.8% Step Time Lambda 10724500 214490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97754e+03 1.24901e+04 3.90189e+01 6.61574e+01 -9.12142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46844e+04 -1.52597e+04 -1.25586e+05 3.15930e+04 -9.39925e+04 Temperature Pressure (bar) Constr. rmsd 3.02202e+02 1.80703e+01 1.92046e-04 DD step 10724999 load imb.: force 17.9% Step Time Lambda 10725000 214500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18116e+03 1.21785e+04 3.87031e+01 6.21291e+01 -9.10153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48985e+04 -1.51399e+04 -1.25593e+05 3.14079e+04 -9.41854e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 1.28291e+01 1.91856e-04 DD step 10725499 load imb.: force 19.9% Step Time Lambda 10725500 214510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06918e+03 1.20840e+04 4.13134e+01 1.01016e+02 -9.08437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41864e+04 -1.50512e+04 -1.24786e+05 3.13433e+04 -9.34425e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 1.23996e+02 1.98266e-04 DD step 10725999 load imb.: force 18.1% Step Time Lambda 10726000 214520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04615e+03 1.20563e+04 4.28895e+01 5.30031e+01 -9.15130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42024e+04 -1.50941e+04 -1.25611e+05 3.12521e+04 -9.43591e+04 Temperature Pressure (bar) Constr. rmsd 2.98941e+02 9.59836e+00 1.88830e-04 DD step 10726499 load imb.: force 19.9% Step Time Lambda 10726500 214530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03828e+03 1.21432e+04 4.89541e+01 5.94143e+01 -9.13437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46402e+04 -1.51297e+04 -1.25824e+05 3.11852e+04 -9.46385e+04 Temperature Pressure (bar) Constr. rmsd 2.98301e+02 7.63822e+01 1.98892e-04 DD step 10726999 load imb.: force 18.0% Step Time Lambda 10727000 214540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10398e+03 1.23103e+04 2.34288e+01 5.89699e+01 -9.20367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44314e+04 -1.52120e+04 -1.26184e+05 3.16755e+04 -9.45080e+04 Temperature Pressure (bar) Constr. rmsd 3.02991e+02 -1.04101e+02 1.86921e-04 DD step 10727499 load imb.: force 20.5% Step Time Lambda 10727500 214550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95539e+03 1.21254e+04 2.46368e+01 6.03357e+01 -9.07957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41381e+04 -1.52057e+04 -1.24974e+05 3.16929e+04 -9.32808e+04 Temperature Pressure (bar) Constr. rmsd 3.03158e+02 1.88976e+01 1.86805e-04 DD step 10727999 load imb.: force 20.9% Step Time Lambda 10728000 214560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92789e+03 1.23753e+04 3.43683e+01 5.91287e+01 -9.06741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52152e+04 -1.51946e+04 -1.25687e+05 3.15274e+04 -9.41598e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 5.02415e+01 1.95450e-04 DD step 10728499 load imb.: force 17.5% Step Time Lambda 10728500 214570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05154e+03 1.24729e+04 2.20876e+01 5.95451e+01 -9.09042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50235e+04 -1.51772e+04 -1.25499e+05 3.13601e+04 -9.41387e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 3.74182e+01 1.84507e-04 DD step 10728999 load imb.: force 19.9% Step Time Lambda 10729000 214580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98708e+03 1.23300e+04 2.55344e+01 7.74528e+01 -9.10636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49371e+04 -1.52744e+04 -1.25855e+05 3.18601e+04 -9.39950e+04 Temperature Pressure (bar) Constr. rmsd 3.04757e+02 3.10701e+01 1.99643e-04 DD step 10729499 load imb.: force 20.8% Step Time Lambda 10729500 214590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15688e+03 1.24452e+04 3.40829e+01 7.84052e+01 -9.15338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43045e+04 -1.52856e+04 -1.25409e+05 3.19402e+04 -9.34691e+04 Temperature Pressure (bar) Constr. rmsd 3.05524e+02 -3.25453e+01 2.16025e-04 DD step 10729999 load imb.: force 18.3% Step Time Lambda 10730000 214600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94917e+03 1.24934e+04 2.28205e+01 5.63387e+01 -9.13246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48356e+04 -1.52961e+04 -1.25935e+05 3.15836e+04 -9.43510e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 4.11758e+00 2.08629e-04 DD step 10730499 load imb.: force 20.5% Step Time Lambda 10730500 214610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06673e+03 1.23126e+04 2.24766e+01 8.86213e+01 -9.11696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47136e+04 -1.52773e+04 -1.25670e+05 3.12858e+04 -9.43842e+04 Temperature Pressure (bar) Constr. rmsd 2.99264e+02 7.85475e+01 1.77707e-04 DD step 10730999 load imb.: force 21.3% Step Time Lambda 10731000 214620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20587e+03 1.22567e+04 3.31957e+01 6.20529e+01 -9.13792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48007e+04 -1.53383e+04 -1.25960e+05 3.12579e+04 -9.47026e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 -5.64478e+01 1.89020e-04 DD step 10731499 load imb.: force 18.2% Step Time Lambda 10731500 214630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16384e+03 1.24334e+04 4.68317e+01 7.90402e+01 -9.08142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50531e+04 -1.54348e+04 -1.25579e+05 3.18933e+04 -9.36856e+04 Temperature Pressure (bar) Constr. rmsd 3.05075e+02 -3.64839e+01 2.15333e-04 DD step 10731999 load imb.: force 17.1% Step Time Lambda 10732000 214640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19805e+03 1.23011e+04 2.47920e+01 7.77287e+01 -9.14156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45557e+04 -1.52981e+04 -1.25668e+05 3.13961e+04 -9.42716e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 6.74227e-02 1.94352e-04 DD step 10732499 load imb.: force 19.0% Step Time Lambda 10732500 214650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01101e+03 1.21760e+04 4.11510e+01 7.99783e+01 -9.15260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39088e+04 -1.51048e+04 -1.25231e+05 3.15573e+04 -9.36740e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 2.12353e+01 1.94515e-04 DD step 10732999 load imb.: force 18.9% Step Time Lambda 10733000 214660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04415e+03 1.21965e+04 2.99821e+01 7.09715e+01 -9.12721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40507e+04 -1.51260e+04 -1.25107e+05 3.15234e+04 -9.35838e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 -1.32804e+02 2.02160e-04 DD step 10733499 load imb.: force 16.2% Step Time Lambda 10733500 214670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25737e+03 1.23147e+04 2.18341e+01 4.91881e+01 -9.09023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46670e+04 -1.52940e+04 -1.25220e+05 3.11508e+04 -9.40695e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 7.03343e+00 1.95122e-04 DD step 10733999 load imb.: force 17.1% Step Time Lambda 10734000 214680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95701e+03 1.22264e+04 4.09987e+01 6.26001e+01 -9.06315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52099e+04 -1.51560e+04 -1.25710e+05 3.10320e+04 -9.46784e+04 Temperature Pressure (bar) Constr. rmsd 2.96836e+02 1.12828e+01 1.98588e-04 DD step 10734499 load imb.: force 18.7% Step Time Lambda 10734500 214690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01139e+03 1.24553e+04 3.86404e+01 8.57430e+01 -9.08393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48568e+04 -1.52877e+04 -1.25393e+05 3.16186e+04 -9.37741e+04 Temperature Pressure (bar) Constr. rmsd 3.02447e+02 3.94988e+01 2.02275e-04 DD step 10734999 load imb.: force 22.3% Step Time Lambda 10735000 214700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02357e+03 1.23368e+04 5.24120e+01 7.19883e+01 -9.07210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46060e+04 -1.51706e+04 -1.25013e+05 3.13826e+04 -9.36302e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 -1.39355e+01 1.98760e-04 DD step 10735499 load imb.: force 20.9% Step Time Lambda 10735500 214710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85816e+03 1.22661e+04 3.72696e+01 7.66014e+01 -9.16698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47644e+04 -1.52378e+04 -1.26434e+05 3.12860e+04 -9.51479e+04 Temperature Pressure (bar) Constr. rmsd 2.99266e+02 -8.04634e+01 1.97954e-04 DD step 10735999 load imb.: force 19.0% Step Time Lambda 10736000 214720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92290e+03 1.22966e+04 2.34486e+01 7.60872e+01 -9.08080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51315e+04 -1.53092e+04 -1.25930e+05 3.15053e+04 -9.44243e+04 Temperature Pressure (bar) Constr. rmsd 3.01364e+02 2.93722e+01 1.87326e-04 DD step 10736499 load imb.: force 19.3% Step Time Lambda 10736500 214730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07065e+03 1.22701e+04 3.43983e+01 7.48260e+01 -9.08346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49568e+04 -1.53126e+04 -1.25654e+05 3.16083e+04 -9.40457e+04 Temperature Pressure (bar) Constr. rmsd 3.02349e+02 -7.07566e+01 2.00360e-04 DD step 10736999 load imb.: force 18.0% Step Time Lambda 10737000 214740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00764e+03 1.21020e+04 2.79905e+01 5.72902e+01 -9.09821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54351e+04 -1.52726e+04 -1.26495e+05 3.12978e+04 -9.51970e+04 Temperature Pressure (bar) Constr. rmsd 2.99379e+02 5.47139e+01 1.97854e-04 DD step 10737499 load imb.: force 17.8% Step Time Lambda 10737500 214750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94991e+03 1.22157e+04 3.95219e+01 6.16411e+01 -9.09934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46154e+04 -1.51585e+04 -1.25501e+05 3.13591e+04 -9.41415e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 1.04652e+02 2.05259e-04 DD step 10737999 load imb.: force 19.5% Step Time Lambda 10738000 214760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03810e+03 1.21748e+04 3.79845e+01 5.63342e+01 -9.07271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42451e+04 -1.50891e+04 -1.24754e+05 3.09732e+04 -9.37809e+04 Temperature Pressure (bar) Constr. rmsd 2.96274e+02 3.07754e+01 1.95945e-04 DD step 10738499 load imb.: force 18.9% Step Time Lambda 10738500 214770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24346e+03 1.21176e+04 4.20795e+01 6.25944e+01 -9.11679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39764e+04 -1.50460e+04 -1.24725e+05 3.11871e+04 -9.35375e+04 Temperature Pressure (bar) Constr. rmsd 2.98320e+02 -2.91428e+01 2.02030e-04 DD step 10738999 load imb.: force 21.8% Step Time Lambda 10739000 214780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01361e+03 1.20338e+04 2.67711e+01 5.60615e+01 -9.08202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48615e+04 -1.50951e+04 -1.25647e+05 3.10636e+04 -9.45831e+04 Temperature Pressure (bar) Constr. rmsd 2.97138e+02 2.36503e+01 2.12869e-04 DD step 10739499 load imb.: force 19.5% Step Time Lambda 10739500 214790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05089e+03 1.25678e+04 3.63812e+01 7.33778e+01 -9.11525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46233e+04 -1.52685e+04 -1.25316e+05 3.12807e+04 -9.40351e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 -3.76500e+01 2.17744e-04 DD step 10739999 load imb.: force 19.6% Step Time Lambda 10740000 214800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97921e+03 1.22455e+04 3.11887e+01 6.04458e+01 -9.12792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40296e+04 -1.51125e+04 -1.25105e+05 3.14725e+04 -9.36325e+04 Temperature Pressure (bar) Constr. rmsd 3.01049e+02 4.40311e+01 1.94551e-04 DD step 10740499 load imb.: force 19.7% Step Time Lambda 10740500 214810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89240e+03 1.22332e+04 2.82907e+01 5.86684e+01 -9.13918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43393e+04 -1.52108e+04 -1.25729e+05 3.13587e+04 -9.43706e+04 Temperature Pressure (bar) Constr. rmsd 2.99961e+02 -8.40505e+01 2.00211e-04 DD step 10740999 load imb.: force 18.4% Step Time Lambda 10741000 214820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04226e+03 1.22429e+04 1.41294e+01 4.38340e+01 -9.10100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45999e+04 -1.51329e+04 -1.25400e+05 3.09966e+04 -9.44031e+04 Temperature Pressure (bar) Constr. rmsd 2.96497e+02 -6.18575e+01 1.87744e-04 DD step 10741499 load imb.: force 20.2% Step Time Lambda 10741500 214830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12121e+03 1.22875e+04 2.00700e+01 7.23720e+01 -9.10446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50506e+04 -1.52939e+04 -1.25888e+05 3.11946e+04 -9.46933e+04 Temperature Pressure (bar) Constr. rmsd 2.98392e+02 9.05748e+00 1.92947e-04 DD step 10741999 load imb.: force 19.8% Step Time Lambda 10742000 214840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15104e+03 1.23399e+04 2.96194e+01 5.13725e+01 -9.12233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52706e+04 -1.52634e+04 -1.26185e+05 3.17184e+04 -9.44669e+04 Temperature Pressure (bar) Constr. rmsd 3.03402e+02 1.10395e+02 2.12803e-04 DD step 10742499 load imb.: force 19.8% Step Time Lambda 10742500 214850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02884e+03 1.22700e+04 1.96305e+01 7.09607e+01 -9.11983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48029e+04 -1.51442e+04 -1.25756e+05 3.14386e+04 -9.43174e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 -4.54298e+01 1.82880e-04 DD step 10742999 load imb.: force 18.5% Step Time Lambda 10743000 214860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86419e+03 1.20329e+04 3.17998e+01 5.70591e+01 -9.08745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37951e+04 -1.49879e+04 -1.24671e+05 3.14873e+04 -9.31841e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 -8.33976e+01 1.90891e-04 DD step 10743499 load imb.: force 20.0% Step Time Lambda 10743500 214870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27924e+03 1.20718e+04 3.52015e+01 4.95656e+01 -9.08961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43393e+04 -1.52804e+04 -1.25080e+05 3.14240e+04 -9.36560e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 -6.01507e+01 1.90996e-04 DD step 10743999 load imb.: force 20.2% Step Time Lambda 10744000 214880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97715e+03 1.22711e+04 4.34230e+01 5.98683e+01 -9.09000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47971e+04 -1.52073e+04 -1.25553e+05 3.15254e+04 -9.40275e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 1.01511e+02 1.97093e-04 DD step 10744499 load imb.: force 21.8% Step Time Lambda 10744500 214890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04601e+03 1.22571e+04 2.41251e+01 6.85975e+01 -9.12903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47982e+04 -1.51237e+04 -1.25816e+05 3.16217e+04 -9.41947e+04 Temperature Pressure (bar) Constr. rmsd 3.02477e+02 5.55994e+01 1.83931e-04 DD step 10744999 load imb.: force 20.0% Step Time Lambda 10745000 214900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12966e+03 1.23116e+04 4.00904e+01 6.79524e+01 -9.13971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45787e+04 -1.52767e+04 -1.25703e+05 3.11343e+04 -9.45688e+04 Temperature Pressure (bar) Constr. rmsd 2.97815e+02 -1.36043e+01 2.02032e-04 DD step 10745499 load imb.: force 19.2% Step Time Lambda 10745500 214910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11546e+03 1.22145e+04 4.32967e+01 7.59788e+01 -9.12272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50638e+04 -1.52424e+04 -1.26084e+05 3.17790e+04 -9.43051e+04 Temperature Pressure (bar) Constr. rmsd 3.03982e+02 -2.00496e+01 2.11402e-04 DD step 10745999 load imb.: force 19.5% Step Time Lambda 10746000 214920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01482e+03 1.20926e+04 3.23992e+01 6.55764e+01 -9.05899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45818e+04 -1.52456e+04 -1.25212e+05 3.08550e+04 -9.43569e+04 Temperature Pressure (bar) Constr. rmsd 2.95143e+02 -7.00048e+01 1.81774e-04 DD step 10746499 load imb.: force 20.1% Step Time Lambda 10746500 214930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10779e+03 1.22456e+04 5.61043e+01 4.09039e+01 -9.15868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41607e+04 -1.51218e+04 -1.25419e+05 3.14301e+04 -9.39888e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 -1.95072e+01 1.92562e-04 DD step 10746999 load imb.: force 17.7% Step Time Lambda 10747000 214940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83319e+03 1.22125e+04 1.94083e+01 4.84304e+01 -9.08558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48852e+04 -1.52381e+04 -1.25866e+05 3.14653e+04 -9.44002e+04 Temperature Pressure (bar) Constr. rmsd 3.00981e+02 6.50748e+01 1.92268e-04 DD step 10747499 load imb.: force 18.9% Step Time Lambda 10747500 214950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02680e+03 1.22127e+04 4.47249e+01 7.28511e+01 -9.14158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46169e+04 -1.52900e+04 -1.25966e+05 3.18373e+04 -9.41283e+04 Temperature Pressure (bar) Constr. rmsd 3.04539e+02 -4.60164e+01 1.95787e-04 DD step 10747999 load imb.: force 18.4% Step Time Lambda 10748000 214960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74604e+03 1.24621e+04 2.24949e+01 5.94460e+01 -9.11075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50969e+04 -1.52550e+04 -1.26169e+05 3.10486e+04 -9.51208e+04 Temperature Pressure (bar) Constr. rmsd 2.96995e+02 -1.50325e+02 2.02363e-04 DD step 10748499 load imb.: force 18.4% Step Time Lambda 10748500 214970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11219e+03 1.24052e+04 3.10210e+01 5.85837e+01 -9.15626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49373e+04 -1.53350e+04 -1.26228e+05 3.11787e+04 -9.50492e+04 Temperature Pressure (bar) Constr. rmsd 2.98240e+02 -6.56251e+01 1.93789e-04 DD step 10748999 load imb.: force 19.6% Step Time Lambda 10749000 214980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97615e+03 1.22063e+04 4.11062e+01 6.41882e+01 -9.11399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48672e+04 -1.51513e+04 -1.25871e+05 3.12228e+04 -9.46478e+04 Temperature Pressure (bar) Constr. rmsd 2.98661e+02 1.79044e+01 1.92652e-04 DD step 10749499 load imb.: force 17.6% Step Time Lambda 10749500 214990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15847e+03 1.22025e+04 1.99852e+01 6.63260e+01 -9.10894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47104e+04 -1.52232e+04 -1.25576e+05 3.13305e+04 -9.42452e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 3.09362e+01 1.85524e-04 DD step 10749999 load imb.: force 18.3% Step Time Lambda 10750000 215000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04184e+03 1.23111e+04 2.42791e+01 6.65599e+01 -9.12556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48427e+04 -1.53027e+04 -1.25957e+05 3.15614e+04 -9.43958e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 2.69388e+00 1.98474e-04 DD step 10750499 load imb.: force 17.6% Step Time Lambda 10750500 215010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26992e+03 1.22599e+04 2.80282e+01 6.72084e+01 -9.05706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49847e+04 -1.53557e+04 -1.25286e+05 3.12643e+04 -9.40217e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 -1.02427e+01 2.12221e-04 DD step 10750999 load imb.: force 23.2% Step Time Lambda 10751000 215020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21296e+03 1.21611e+04 4.19254e+01 5.95031e+01 -9.14189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49953e+04 -1.52131e+04 -1.26152e+05 3.16302e+04 -9.45216e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 6.28685e+01 2.00390e-04 DD step 10751499 load imb.: force 18.7% Step Time Lambda 10751500 215030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98412e+03 1.21833e+04 3.73080e+01 7.10600e+01 -9.06772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46923e+04 -1.51576e+04 -1.25251e+05 3.15588e+04 -9.36924e+04 Temperature Pressure (bar) Constr. rmsd 3.01875e+02 -4.17815e+01 1.94200e-04 DD step 10751999 load imb.: force 18.4% Step Time Lambda 10752000 215040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04316e+03 1.23030e+04 3.58256e+01 4.49721e+01 -9.05605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56780e+04 -1.53269e+04 -1.26139e+05 3.12719e+04 -9.48666e+04 Temperature Pressure (bar) Constr. rmsd 2.99131e+02 -7.26868e+01 2.06736e-04 DD step 10752499 load imb.: force 19.0% Step Time Lambda 10752500 215050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96550e+03 1.19688e+04 3.39651e+01 5.25943e+01 -9.13435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42415e+04 -1.50196e+04 -1.25584e+05 3.15729e+04 -9.40108e+04 Temperature Pressure (bar) Constr. rmsd 3.02010e+02 -7.20811e+01 1.94195e-04 DD step 10752999 load imb.: force 20.0% Step Time Lambda 10753000 215060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07916e+03 1.20892e+04 3.65001e+01 5.53583e+01 -9.15408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47899e+04 -1.52158e+04 -1.26286e+05 3.12824e+04 -9.50041e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 -1.08005e+01 1.98346e-04 DD step 10753499 load imb.: force 21.6% Step Time Lambda 10753500 215070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17530e+03 1.21860e+04 2.30737e+01 5.59866e+01 -9.09426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55731e+04 -1.53205e+04 -1.26396e+05 3.14933e+04 -9.49027e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 -2.31080e+01 1.94285e-04 DD step 10753999 load imb.: force 20.9% Step Time Lambda 10754000 215080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94408e+03 1.22127e+04 4.32148e+01 8.57548e+01 -9.10076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50305e+04 -1.52717e+04 -1.26024e+05 3.13951e+04 -9.46290e+04 Temperature Pressure (bar) Constr. rmsd 3.00309e+02 2.15152e+01 2.11148e-04 DD step 10754499 load imb.: force 19.1% Step Time Lambda 10754500 215090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02660e+03 1.20489e+04 3.29837e+01 4.76698e+01 -9.11183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44396e+04 -1.51139e+04 -1.25516e+05 3.14641e+04 -9.40516e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 1.57563e+01 1.95565e-04 DD step 10754999 load imb.: force 20.2% Step Time Lambda 10755000 215100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02117e+03 1.20964e+04 4.17459e+01 6.80250e+01 -9.11529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48098e+04 -1.53098e+04 -1.26045e+05 3.15591e+04 -9.44860e+04 Temperature Pressure (bar) Constr. rmsd 3.01878e+02 3.14431e+01 2.06501e-04 DD step 10755499 load imb.: force 16.0% Step Time Lambda 10755500 215110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11722e+03 1.22466e+04 3.01275e+01 8.71022e+01 -9.08464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47412e+04 -1.51724e+04 -1.25279e+05 3.12774e+04 -9.40016e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 1.80444e+01 2.00883e-04 DD step 10755999 load imb.: force 18.2% Step Time Lambda 10756000 215120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88404e+03 1.22882e+04 2.50575e+01 6.28951e+01 -9.05927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45746e+04 -1.52991e+04 -1.25206e+05 3.14536e+04 -9.37526e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 -4.57707e+01 2.09456e-04 DD step 10756499 load imb.: force 19.9% Step Time Lambda 10756500 215130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12790e+03 1.22996e+04 3.34871e+01 3.85852e+01 -9.10056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50378e+04 -1.52608e+04 -1.25805e+05 3.13444e+04 -9.44602e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 -9.45563e+01 2.09596e-04 DD step 10756999 load imb.: force 21.9% Step Time Lambda 10757000 215140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97223e+03 1.22361e+04 2.44636e+01 9.88240e+01 -9.15893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41000e+04 -1.51566e+04 -1.25514e+05 3.09282e+04 -9.45861e+04 Temperature Pressure (bar) Constr. rmsd 2.95843e+02 -3.57838e+00 1.94483e-04 DD step 10757499 load imb.: force 19.6% Step Time Lambda 10757500 215150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06506e+03 1.23972e+04 2.88771e+01 6.10385e+01 -9.13405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51358e+04 -1.53670e+04 -1.26291e+05 3.12928e+04 -9.49984e+04 Temperature Pressure (bar) Constr. rmsd 2.99331e+02 -1.61910e+02 1.90856e-04 DD step 10757999 load imb.: force 19.8% Step Time Lambda 10758000 215160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06457e+03 1.22959e+04 3.46038e+01 7.63367e+01 -9.06970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49774e+04 -1.53681e+04 -1.25571e+05 3.16172e+04 -9.39539e+04 Temperature Pressure (bar) Constr. rmsd 3.02434e+02 -2.51884e+00 2.03766e-04 DD step 10758499 load imb.: force 17.1% Step Time Lambda 10758500 215170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85244e+03 1.20409e+04 3.15530e+01 4.81674e+01 -9.05921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46145e+04 -1.51422e+04 -1.25376e+05 3.18671e+04 -9.35086e+04 Temperature Pressure (bar) Constr. rmsd 3.04824e+02 1.36193e+02 2.13118e-04 DD step 10758999 load imb.: force 22.6% Step Time Lambda 10759000 215180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12859e+03 1.23066e+04 1.71160e+01 6.23299e+01 -9.12172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49764e+04 -1.53721e+04 -1.26051e+05 3.11905e+04 -9.48605e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 2.13962e+00 2.01383e-04 DD step 10759499 load imb.: force 18.7% Step Time Lambda 10759500 215190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91443e+03 1.23027e+04 3.29643e+01 4.44051e+01 -9.18132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38605e+04 -1.51626e+04 -1.25542e+05 3.12635e+04 -9.42782e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 -7.36551e+01 1.97241e-04 DD step 10759999 load imb.: force 21.5% Step Time Lambda 10760000 215200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07982e+03 1.20850e+04 2.67484e+01 4.72978e+01 -9.09905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46558e+04 -1.50629e+04 -1.25470e+05 3.13811e+04 -9.40892e+04 Temperature Pressure (bar) Constr. rmsd 3.00175e+02 -6.81498e+01 2.00733e-04 DD step 10760499 load imb.: force 18.1% Step Time Lambda 10760500 215210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84533e+03 1.22313e+04 3.31854e+01 5.95928e+01 -9.09540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47940e+04 -1.52892e+04 -1.25868e+05 3.12169e+04 -9.46510e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 -1.21338e+00 2.00198e-04 DD step 10760999 load imb.: force 16.8% Step Time Lambda 10761000 215220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79912e+03 1.23655e+04 2.39826e+01 6.84658e+01 -9.14271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45926e+04 -1.50990e+04 -1.25862e+05 3.12914e+04 -9.45702e+04 Temperature Pressure (bar) Constr. rmsd 2.99317e+02 1.50794e+00 2.06890e-04 DD step 10761499 load imb.: force 21.8% Step Time Lambda 10761500 215230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93184e+03 1.20417e+04 2.39709e+01 6.42017e+01 -9.08910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40352e+04 -1.51346e+04 -1.24999e+05 3.10438e+04 -9.39552e+04 Temperature Pressure (bar) Constr. rmsd 2.96949e+02 -4.28054e+01 1.80617e-04 DD step 10761999 load imb.: force 19.4% Step Time Lambda 10762000 215240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28276e+03 1.24422e+04 2.37606e+01 4.48998e+01 -9.14255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48310e+04 -1.53048e+04 -1.25768e+05 3.14857e+04 -9.42820e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 -4.26951e+01 1.98880e-04 DD step 10762499 load imb.: force 17.2% Step Time Lambda 10762500 215250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15322e+03 1.21916e+04 2.57018e+01 7.13004e+01 -9.11655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46608e+04 -1.52272e+04 -1.25612e+05 3.12513e+04 -9.43603e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 2.58359e+01 1.88518e-04 DD step 10762999 load imb.: force 17.7% Step Time Lambda 10763000 215260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95599e+03 1.23053e+04 2.28984e+01 6.19466e+01 -9.06884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51285e+04 -1.53208e+04 -1.25792e+05 3.09244e+04 -9.48671e+04 Temperature Pressure (bar) Constr. rmsd 2.95807e+02 -2.41126e+01 1.87329e-04 DD step 10763499 load imb.: force 16.5% Step Time Lambda 10763500 215270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02271e+03 1.22784e+04 3.74506e+01 6.55609e+01 -9.10026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48957e+04 -1.51465e+04 -1.25641e+05 3.14911e+04 -9.41496e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 -6.22674e+00 1.94054e-04 DD step 10763999 load imb.: force 18.3% Step Time Lambda 10764000 215280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16401e+03 1.22527e+04 2.39140e+01 7.24543e+01 -9.14255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45763e+04 -1.52810e+04 -1.25770e+05 3.17757e+04 -9.39939e+04 Temperature Pressure (bar) Constr. rmsd 3.03951e+02 -1.01063e+02 1.98295e-04 DD step 10764499 load imb.: force 20.7% Step Time Lambda 10764500 215290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97648e+03 1.24549e+04 4.30771e+01 6.52989e+01 -9.08934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54897e+04 -1.53381e+04 -1.26181e+05 3.11636e+04 -9.50179e+04 Temperature Pressure (bar) Constr. rmsd 2.98095e+02 9.84605e+01 1.98498e-04 DD step 10764999 load imb.: force 16.5% Step Time Lambda 10765000 215300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98811e+03 1.23113e+04 1.64867e+01 7.05395e+01 -9.06819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52762e+04 -1.53906e+04 -1.25962e+05 3.17621e+04 -9.42001e+04 Temperature Pressure (bar) Constr. rmsd 3.03820e+02 3.52705e+01 1.99454e-04 DD step 10765499 load imb.: force 21.0% Step Time Lambda 10765500 215310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06379e+03 1.23812e+04 3.79620e+01 7.89923e+01 -9.05210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54158e+04 -1.53988e+04 -1.25774e+05 3.12915e+04 -9.44822e+04 Temperature Pressure (bar) Constr. rmsd 2.99319e+02 9.11728e+00 1.92169e-04 DD step 10765999 load imb.: force 18.2% Step Time Lambda 10766000 215320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24678e+03 1.21749e+04 2.80377e+01 5.10497e+01 -9.12571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44083e+04 -1.52622e+04 -1.25427e+05 3.13938e+04 -9.40329e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 -1.09732e+02 1.85321e-04 DD step 10766499 load imb.: force 18.6% Step Time Lambda 10766500 215330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04767e+03 1.20955e+04 2.84379e+01 4.65964e+01 -9.12557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50075e+04 -1.52411e+04 -1.26286e+05 3.11514e+04 -9.51347e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 -1.35510e+01 1.93176e-04 DD step 10766999 load imb.: force 17.7% Step Time Lambda 10767000 215340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18147e+03 1.22780e+04 3.58773e+01 6.28589e+01 -9.11122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53431e+04 -1.53657e+04 -1.26263e+05 3.12423e+04 -9.50205e+04 Temperature Pressure (bar) Constr. rmsd 2.98848e+02 5.52551e+01 1.98161e-04 DD step 10767499 load imb.: force 17.9% Step Time Lambda 10767500 215350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14836e+03 1.24413e+04 2.75641e+01 6.25883e+01 -9.06054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52321e+04 -1.52714e+04 -1.25429e+05 3.14287e+04 -9.40003e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 1.13813e+01 1.95305e-04 DD step 10767999 load imb.: force 20.5% Step Time Lambda 10768000 215360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95383e+03 1.24805e+04 2.07753e+01 5.62440e+01 -9.10968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50149e+04 -1.50957e+04 -1.25696e+05 3.13537e+04 -9.43424e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 -7.20827e+00 1.93481e-04 DD step 10768499 load imb.: force 18.7% Step Time Lambda 10768500 215370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98647e+03 1.20715e+04 3.55420e+01 6.63332e+01 -9.09604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40459e+04 -1.52158e+04 -1.25062e+05 3.12195e+04 -9.38428e+04 Temperature Pressure (bar) Constr. rmsd 2.98630e+02 6.75267e+01 1.99767e-04 DD step 10768999 load imb.: force 18.9% Step Time Lambda 10769000 215380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06057e+03 1.23011e+04 2.17318e+01 7.77901e+01 -9.14209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45154e+04 -1.52783e+04 -1.25753e+05 3.14567e+04 -9.42966e+04 Temperature Pressure (bar) Constr. rmsd 3.00899e+02 2.06304e+00 1.86584e-04 DD step 10769499 load imb.: force 17.3% Step Time Lambda 10769500 215390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18876e+03 1.21986e+04 2.66346e+01 5.78191e+01 -9.17713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43719e+04 -1.52224e+04 -1.25894e+05 3.16851e+04 -9.42086e+04 Temperature Pressure (bar) Constr. rmsd 3.03084e+02 -2.12917e+01 2.01460e-04 DD step 10769999 load imb.: force 16.7% Step Time Lambda 10770000 215400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36727e+03 1.21621e+04 2.12051e+01 6.16430e+01 -9.14712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43412e+04 -1.52723e+04 -1.25472e+05 3.15695e+04 -9.39030e+04 Temperature Pressure (bar) Constr. rmsd 3.01978e+02 -6.26527e+00 1.93402e-04 DD step 10770499 load imb.: force 19.4% Step Time Lambda 10770500 215410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11742e+03 1.21406e+04 2.07087e+01 5.27965e+01 -9.08782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51065e+04 -1.51808e+04 -1.25834e+05 3.11072e+04 -9.47269e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 -2.14634e+01 2.00387e-04 DD step 10770999 load imb.: force 17.0% Step Time Lambda 10771000 215420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97929e+03 1.23075e+04 5.27040e+01 5.25403e+01 -9.08552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46183e+04 -1.51996e+04 -1.25281e+05 3.11326e+04 -9.41485e+04 Temperature Pressure (bar) Constr. rmsd 2.97799e+02 -1.54797e+01 1.94123e-04 DD step 10771499 load imb.: force 17.6% Step Time Lambda 10771500 215430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15360e+03 1.23532e+04 3.06641e+01 5.41478e+01 -9.11397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49744e+04 -1.52441e+04 -1.25767e+05 3.12576e+04 -9.45089e+04 Temperature Pressure (bar) Constr. rmsd 2.98995e+02 1.60261e+01 2.00504e-04 DD step 10771999 load imb.: force 17.8% Step Time Lambda 10772000 215440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03884e+03 1.23244e+04 2.94431e+01 6.57860e+01 -9.08934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45764e+04 -1.53304e+04 -1.25342e+05 3.13729e+04 -9.39688e+04 Temperature Pressure (bar) Constr. rmsd 3.00097e+02 -4.85277e+01 1.90082e-04 DD step 10772499 load imb.: force 21.9% Step Time Lambda 10772500 215450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94404e+03 1.22399e+04 2.65662e+01 6.41207e+01 -9.17033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44776e+04 -1.51825e+04 -1.26089e+05 3.15054e+04 -9.45835e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 -2.60575e+01 1.92163e-04 DD step 10772999 load imb.: force 19.4% Step Time Lambda 10773000 215460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90168e+03 1.24792e+04 2.69752e+01 6.99600e+01 -9.11852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48283e+04 -1.53394e+04 -1.25875e+05 3.08432e+04 -9.50319e+04 Temperature Pressure (bar) Constr. rmsd 2.95030e+02 -9.59923e+01 1.86434e-04 DD step 10773499 load imb.: force 20.7% Step Time Lambda 10773500 215470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07420e+03 1.21630e+04 4.20893e+01 4.58890e+01 -9.12455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42758e+04 -1.51935e+04 -1.25390e+05 3.14195e+04 -9.39700e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 -9.30202e+01 1.92927e-04 DD step 10773999 load imb.: force 19.3% Step Time Lambda 10774000 215480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06963e+03 1.21335e+04 2.46936e+01 6.60764e+01 -9.16151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44160e+04 -1.51269e+04 -1.25864e+05 3.20366e+04 -9.38275e+04 Temperature Pressure (bar) Constr. rmsd 3.06446e+02 1.12538e+02 1.93578e-04 DD step 10774499 load imb.: force 19.7% Step Time Lambda 10774500 215490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10067e+03 1.22990e+04 3.56880e+01 9.02308e+01 -9.12002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49212e+04 -1.53135e+04 -1.25909e+05 3.13251e+04 -9.45843e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 1.02798e+01 1.98413e-04 DD step 10774999 load imb.: force 17.6% Step Time Lambda 10775000 215500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93202e+03 1.24070e+04 3.75429e+01 7.12081e+01 -9.12920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48711e+04 -1.52922e+04 -1.26008e+05 3.15128e+04 -9.44947e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 -8.64639e+00 1.99609e-04 DD step 10775499 load imb.: force 18.8% Step Time Lambda 10775500 215510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02490e+03 1.21213e+04 4.06604e+01 7.87661e+01 -9.10002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48726e+04 -1.51761e+04 -1.25783e+05 3.09971e+04 -9.47862e+04 Temperature Pressure (bar) Constr. rmsd 2.96502e+02 7.57774e+00 1.80330e-04 DD step 10775999 load imb.: force 17.9% Step Time Lambda 10776000 215520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15857e+03 1.20942e+04 3.50458e+01 5.01783e+01 -9.06216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45306e+04 -1.50787e+04 -1.24893e+05 3.12669e+04 -9.36261e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 2.34273e+01 1.89251e-04 DD step 10776499 load imb.: force 20.8% Step Time Lambda 10776500 215530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13890e+03 1.23667e+04 3.61191e+01 6.71736e+01 -9.13729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48399e+04 -1.52973e+04 -1.25901e+05 3.14135e+04 -9.44876e+04 Temperature Pressure (bar) Constr. rmsd 3.00486e+02 5.28518e+01 1.95932e-04 DD step 10776999 load imb.: force 22.6% Step Time Lambda 10777000 215540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09512e+03 1.22947e+04 3.97810e+01 6.31162e+01 -9.09839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51093e+04 -1.52931e+04 -1.25894e+05 3.13329e+04 -9.45607e+04 Temperature Pressure (bar) Constr. rmsd 2.99714e+02 -5.65224e+00 1.90675e-04 DD step 10777499 load imb.: force 17.5% Step Time Lambda 10777500 215550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06442e+03 1.23975e+04 5.46777e+01 6.49268e+01 -9.15467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50351e+04 -1.54313e+04 -1.26432e+05 3.12867e+04 -9.51450e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 -6.34146e+01 2.02045e-04 DD step 10777999 load imb.: force 19.4% Step Time Lambda 10778000 215560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15561e+03 1.24173e+04 2.44973e+01 4.70180e+01 -9.08862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51053e+04 -1.53340e+04 -1.25681e+05 3.12558e+04 -9.44253e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 1.03515e+02 1.96082e-04 DD step 10778499 load imb.: force 21.6% Step Time Lambda 10778500 215570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08330e+03 1.24285e+04 4.07726e+01 7.31355e+01 -9.11884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50439e+04 -1.53399e+04 -1.25946e+05 3.11485e+04 -9.47980e+04 Temperature Pressure (bar) Constr. rmsd 2.97951e+02 -3.40504e+01 1.93996e-04 DD step 10778999 load imb.: force 18.4% Step Time Lambda 10779000 215580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14771e+03 1.24619e+04 2.65268e+01 6.08990e+01 -9.15110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51062e+04 -1.53799e+04 -1.26300e+05 3.12765e+04 -9.50235e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 8.80542e+01 1.96105e-04 DD step 10779499 load imb.: force 16.5% Step Time Lambda 10779500 215590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10377e+03 1.20880e+04 2.10753e+01 6.48833e+01 -9.18715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43434e+04 -1.52090e+04 -1.26146e+05 3.11726e+04 -9.49735e+04 Temperature Pressure (bar) Constr. rmsd 2.98182e+02 -9.39851e+01 2.00110e-04 DD step 10779999 load imb.: force 20.7% Step Time Lambda 10780000 215600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09361e+03 1.22732e+04 4.05030e+01 6.57299e+01 -9.13557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48838e+04 -1.52210e+04 -1.25988e+05 3.10304e+04 -9.49572e+04 Temperature Pressure (bar) Constr. rmsd 2.96821e+02 -1.83202e+01 1.93850e-04 DD step 10780499 load imb.: force 16.9% Step Time Lambda 10780500 215610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99720e+03 1.22737e+04 3.08510e+01 8.92422e+01 -9.12644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45201e+04 -1.52422e+04 -1.25636e+05 3.07713e+04 -9.48643e+04 Temperature Pressure (bar) Constr. rmsd 2.94342e+02 -3.00447e+01 1.97162e-04 DD step 10780999 load imb.: force 21.6% Step Time Lambda 10781000 215620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16319e+03 1.19920e+04 3.73672e+01 4.66460e+01 -9.10876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43348e+04 -1.51263e+04 -1.25309e+05 3.16713e+04 -9.36382e+04 Temperature Pressure (bar) Constr. rmsd 3.02951e+02 -3.72236e+01 1.91724e-04 DD step 10781499 load imb.: force 20.9% Step Time Lambda 10781500 215630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17984e+03 1.20794e+04 2.84916e+01 4.69358e+01 -9.13636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43504e+04 -1.52165e+04 -1.25596e+05 3.09956e+04 -9.46003e+04 Temperature Pressure (bar) Constr. rmsd 2.96488e+02 6.34132e+00 1.95470e-04 DD step 10781999 load imb.: force 16.2% Step Time Lambda 10782000 215640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91633e+03 1.24258e+04 3.19246e+01 6.07971e+01 -9.07864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54233e+04 -1.52808e+04 -1.26056e+05 3.13135e+04 -9.47420e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 -9.17079e+00 1.95246e-04 DD step 10782499 load imb.: force 20.6% Step Time Lambda 10782500 215650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09287e+03 1.21755e+04 2.83329e+01 7.75947e+01 -9.16239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47284e+04 -1.52083e+04 -1.26186e+05 3.14312e+04 -9.47551e+04 Temperature Pressure (bar) Constr. rmsd 3.00654e+02 6.02914e+01 2.05193e-04 DD step 10782999 load imb.: force 17.7% Step Time Lambda 10783000 215660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11846e+03 1.22263e+04 3.39987e+01 6.37860e+01 -9.06037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48118e+04 -1.52845e+04 -1.25257e+05 3.10984e+04 -9.41590e+04 Temperature Pressure (bar) Constr. rmsd 2.97472e+02 -2.68543e+01 1.91182e-04 DD step 10783499 load imb.: force 22.3% Step Time Lambda 10783500 215670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02829e+03 1.21291e+04 3.11462e+01 6.90378e+01 -9.08186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47197e+04 -1.52348e+04 -1.25516e+05 3.10536e+04 -9.44619e+04 Temperature Pressure (bar) Constr. rmsd 2.97043e+02 1.09186e+01 1.93243e-04 DD step 10783999 load imb.: force 21.7% Step Time Lambda 10784000 215680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85146e+03 1.21963e+04 3.00904e+01 5.61247e+01 -9.12446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45523e+04 -1.51917e+04 -1.25855e+05 3.11300e+04 -9.47247e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 -1.98245e+01 1.92480e-04 DD step 10784499 load imb.: force 19.9% Step Time Lambda 10784500 215690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07058e+03 1.20879e+04 3.63332e+01 6.47348e+01 -9.02339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47335e+04 -1.51686e+04 -1.24876e+05 3.18431e+04 -9.30333e+04 Temperature Pressure (bar) Constr. rmsd 3.04595e+02 -4.25225e+01 2.02895e-04 DD step 10784999 load imb.: force 19.2% Step Time Lambda 10785000 215700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94497e+03 1.22232e+04 4.25245e+01 7.78806e+01 -9.13270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43182e+04 -1.52948e+04 -1.25651e+05 3.20387e+04 -9.36127e+04 Temperature Pressure (bar) Constr. rmsd 3.06466e+02 6.68246e+01 2.02918e-04 DD step 10785499 load imb.: force 21.5% Step Time Lambda 10785500 215710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10893e+03 1.23489e+04 4.15761e+01 6.60612e+01 -9.14647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48949e+04 -1.52771e+04 -1.26071e+05 3.10720e+04 -9.49992e+04 Temperature Pressure (bar) Constr. rmsd 2.97219e+02 -6.69006e+01 1.94225e-04 DD step 10785999 load imb.: force 19.7% Step Time Lambda 10786000 215720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01597e+03 1.21820e+04 3.27225e+01 7.02683e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48433e+04 -1.51882e+04 -1.25888e+05 3.15378e+04 -9.43502e+04 Temperature Pressure (bar) Constr. rmsd 3.01674e+02 -4.35810e+01 1.86999e-04 DD step 10786499 load imb.: force 17.6% Step Time Lambda 10786500 215730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28529e+03 1.22035e+04 3.98598e+01 5.93068e+01 -9.08623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46221e+04 -1.52859e+04 -1.25182e+05 3.07795e+04 -9.44029e+04 Temperature Pressure (bar) Constr. rmsd 2.94421e+02 -1.02799e+02 1.89534e-04 DD step 10786999 load imb.: force 16.8% Step Time Lambda 10787000 215740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93052e+03 1.21144e+04 3.46086e+01 5.70145e+01 -9.09036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47838e+04 -1.52416e+04 -1.25792e+05 3.09667e+04 -9.48257e+04 Temperature Pressure (bar) Constr. rmsd 2.96212e+02 7.30015e+01 1.86015e-04 DD step 10787499 load imb.: force 19.9% Step Time Lambda 10787500 215750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97859e+03 1.21610e+04 2.23235e+01 6.32627e+01 -9.11795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46838e+04 -1.51623e+04 -1.25800e+05 3.19325e+04 -9.38679e+04 Temperature Pressure (bar) Constr. rmsd 3.05450e+02 -5.77158e+01 2.06602e-04 DD step 10787999 load imb.: force 16.5% Step Time Lambda 10788000 215760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94195e+03 1.23135e+04 2.35577e+01 5.29922e+01 -9.09955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48751e+04 -1.52289e+04 -1.25767e+05 3.13407e+04 -9.44268e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 -1.96223e+01 1.97889e-04 DD step 10788499 load imb.: force 20.5% Step Time Lambda 10788500 215770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13264e+03 1.22053e+04 2.54583e+01 4.65013e+01 -9.07608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45197e+04 -1.53065e+04 -1.25177e+05 3.13699e+04 -9.38072e+04 Temperature Pressure (bar) Constr. rmsd 3.00068e+02 -2.49082e+01 1.99723e-04 DD step 10788999 load imb.: force 18.7% Step Time Lambda 10789000 215780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95651e+03 1.20977e+04 2.64886e+01 7.31165e+01 -9.15153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46789e+04 -1.51606e+04 -1.26201e+05 3.11653e+04 -9.50356e+04 Temperature Pressure (bar) Constr. rmsd 2.98112e+02 -3.47290e+01 1.88715e-04 DD step 10789499 load imb.: force 18.3% Step Time Lambda 10789500 215790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35824e+03 1.23689e+04 2.56479e+01 5.51368e+01 -9.12420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46120e+04 -1.54737e+04 -1.25520e+05 3.11722e+04 -9.43477e+04 Temperature Pressure (bar) Constr. rmsd 2.98177e+02 2.20318e+01 1.88849e-04 DD step 10789999 load imb.: force 23.3% Step Time Lambda 10790000 215800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17273e+03 1.20052e+04 3.17436e+01 6.85393e+01 -9.13330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45590e+04 -1.52695e+04 -1.25883e+05 3.12071e+04 -9.46761e+04 Temperature Pressure (bar) Constr. rmsd 2.98512e+02 -7.64529e+01 1.84194e-04 DD step 10790499 load imb.: force 18.6% Step Time Lambda 10790500 215810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18986e+03 1.23189e+04 2.44338e+01 5.77099e+01 -9.15525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55978e+04 -1.54176e+04 -1.26977e+05 3.14442e+04 -9.55327e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 5.71740e+01 1.83753e-04 DD step 10790999 load imb.: force 18.7% Step Time Lambda 10791000 215820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91385e+03 1.22643e+04 3.02940e+01 6.56878e+01 -9.13686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48057e+04 -1.52541e+04 -1.26154e+05 3.10071e+04 -9.51473e+04 Temperature Pressure (bar) Constr. rmsd 2.96598e+02 8.28963e+01 1.93393e-04 DD step 10791499 load imb.: force 20.9% Step Time Lambda 10791500 215830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96923e+03 1.20398e+04 4.49431e+01 8.34898e+01 -9.14275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45591e+04 -1.51414e+04 -1.25990e+05 3.15626e+04 -9.44279e+04 Temperature Pressure (bar) Constr. rmsd 3.01912e+02 1.16577e+01 2.00793e-04 DD step 10791999 load imb.: force 17.3% Step Time Lambda 10792000 215840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29020e+03 1.24310e+04 3.73239e+01 4.76417e+01 -9.13021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51579e+04 -1.54109e+04 -1.26065e+05 3.14003e+04 -9.46645e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 2.97097e+01 1.84065e-04 DD step 10792499 load imb.: force 17.7% Step Time Lambda 10792500 215850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22743e+03 1.22530e+04 3.13929e+01 6.36062e+01 -9.12002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47968e+04 -1.52872e+04 -1.25709e+05 3.14921e+04 -9.42167e+04 Temperature Pressure (bar) Constr. rmsd 3.01237e+02 -1.10499e+02 1.98205e-04 DD step 10792999 load imb.: force 16.0% Step Time Lambda 10793000 215860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08066e+03 1.24446e+04 3.92994e+01 7.89423e+01 -9.11414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47333e+04 -1.53551e+04 -1.25586e+05 3.13116e+04 -9.42746e+04 Temperature Pressure (bar) Constr. rmsd 2.99511e+02 -7.01467e+01 1.91820e-04 DD step 10793499 load imb.: force 18.4% Step Time Lambda 10793500 215870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14899e+03 1.21660e+04 2.25505e+01 6.62351e+01 -9.06938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50751e+04 -1.53574e+04 -1.25722e+05 3.13658e+04 -9.43566e+04 Temperature Pressure (bar) Constr. rmsd 3.00029e+02 6.21497e+01 1.99972e-04 DD step 10793999 load imb.: force 18.0% Step Time Lambda 10794000 215880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24430e+03 1.22572e+04 3.27259e+01 5.87455e+01 -9.16847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45547e+04 -1.53271e+04 -1.25974e+05 3.12384e+04 -9.47352e+04 Temperature Pressure (bar) Constr. rmsd 2.98810e+02 4.10361e+01 2.03256e-04 DD step 10794499 load imb.: force 17.5% Step Time Lambda 10794500 215890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97551e+03 1.24432e+04 2.39505e+01 6.42073e+01 -9.08729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57293e+04 -1.54960e+04 -1.26591e+05 3.16320e+04 -9.49593e+04 Temperature Pressure (bar) Constr. rmsd 3.02576e+02 4.14761e+01 1.89565e-04 DD step 10794999 load imb.: force 20.4% Step Time Lambda 10795000 215900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21502e+03 1.21294e+04 1.88528e+01 5.66621e+01 -9.11126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46943e+04 -1.54319e+04 -1.25819e+05 3.16928e+04 -9.41262e+04 Temperature Pressure (bar) Constr. rmsd 3.03157e+02 8.08148e+01 2.22882e-04 DD step 10795499 load imb.: force 20.7% Step Time Lambda 10795500 215910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07500e+03 1.21098e+04 2.11559e+01 5.64134e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44595e+04 -1.52674e+04 -1.25551e+05 3.15818e+04 -9.39690e+04 Temperature Pressure (bar) Constr. rmsd 3.02095e+02 9.26807e+01 2.02527e-04 DD step 10795999 load imb.: force 20.9% Step Time Lambda 10796000 215920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07512e+03 1.21138e+04 3.45246e+01 5.49073e+01 -9.06827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46712e+04 -1.52720e+04 -1.25347e+05 3.11504e+04 -9.41971e+04 Temperature Pressure (bar) Constr. rmsd 2.97969e+02 3.53207e+01 1.78634e-04 DD step 10796499 load imb.: force 19.3% Step Time Lambda 10796500 215930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99218e+03 1.21078e+04 3.66840e+01 6.44051e+01 -9.11013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51168e+04 -1.51559e+04 -1.26173e+05 3.13903e+04 -9.47827e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 7.99745e+01 1.89005e-04 DD step 10796999 load imb.: force 19.9% Step Time Lambda 10797000 215940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05032e+03 1.24476e+04 3.32068e+01 7.20188e+01 -9.09646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54470e+04 -1.53390e+04 -1.26147e+05 3.08608e+04 -9.52867e+04 Temperature Pressure (bar) Constr. rmsd 2.95198e+02 -8.65987e+01 1.88949e-04 DD step 10797499 load imb.: force 20.9% Step Time Lambda 10797500 215950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10630e+03 1.22123e+04 2.78628e+01 4.86909e+01 -9.12371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50170e+04 -1.53559e+04 -1.26215e+05 3.14835e+04 -9.47314e+04 Temperature Pressure (bar) Constr. rmsd 3.01155e+02 -3.73848e+01 1.92885e-04 DD step 10797999 load imb.: force 20.5% Step Time Lambda 10798000 215960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95809e+03 1.21833e+04 4.06474e+01 6.67321e+01 -9.15210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44441e+04 -1.51634e+04 -1.25880e+05 3.16856e+04 -9.41941e+04 Temperature Pressure (bar) Constr. rmsd 3.03088e+02 -5.00056e+00 2.10372e-04 DD step 10798499 load imb.: force 17.7% Step Time Lambda 10798500 215970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12622e+03 1.20085e+04 1.65561e+01 7.48557e+01 -9.14961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39439e+04 -1.51664e+04 -1.25380e+05 3.13905e+04 -9.39897e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 -2.10822e+01 2.00964e-04 DD step 10798999 load imb.: force 20.1% Step Time Lambda 10799000 215980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17749e+03 1.23456e+04 3.20619e+01 6.92839e+01 -9.15388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47211e+04 -1.52002e+04 -1.25836e+05 3.10444e+04 -9.47912e+04 Temperature Pressure (bar) Constr. rmsd 2.96955e+02 -6.19794e+01 1.94943e-04 DD step 10799499 load imb.: force 20.5% Step Time Lambda 10799500 215990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12813e+03 1.21467e+04 2.41835e+01 5.51797e+01 -9.17472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50030e+04 -1.52446e+04 -1.26641e+05 3.15161e+04 -9.51246e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 1.41813e+01 1.91468e-04 DD step 10799999 load imb.: force 19.7% Step Time Lambda 10800000 216000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72851e+03 1.20200e+04 1.91716e+01 7.02852e+01 -9.13237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44849e+04 -1.49800e+04 -1.25951e+05 3.12454e+04 -9.47052e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 6.71377e+01 1.90473e-04 DD step 10800499 load imb.: force 17.1% Step Time Lambda 10800500 216010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28385e+03 1.20381e+04 2.10208e+01 7.32320e+01 -9.14922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43630e+04 -1.52843e+04 -1.25723e+05 3.12337e+04 -9.44895e+04 Temperature Pressure (bar) Constr. rmsd 2.98766e+02 -4.02896e+01 1.87663e-04 DD step 10800999 load imb.: force 19.6% Step Time Lambda 10801000 216020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21888e+03 1.22453e+04 3.32239e+01 5.53515e+01 -9.09388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46893e+04 -1.52815e+04 -1.25357e+05 3.15047e+04 -9.38522e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 4.00766e+01 2.07180e-04 DD step 10801499 load imb.: force 20.0% Step Time Lambda 10801500 216030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93294e+03 1.22338e+04 2.16420e+01 4.56858e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46219e+04 -1.52779e+04 -1.25923e+05 3.14149e+04 -9.45081e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 -5.24361e+01 1.98612e-04 DD step 10801999 load imb.: force 21.1% Step Time Lambda 10802000 216040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98060e+03 1.23026e+04 3.66400e+01 7.34316e+01 -9.06545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58451e+04 -1.53215e+04 -1.26428e+05 3.11914e+04 -9.52364e+04 Temperature Pressure (bar) Constr. rmsd 2.98361e+02 -1.33194e+01 1.81752e-04 DD step 10802499 load imb.: force 22.2% Step Time Lambda 10802500 216050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07340e+03 1.22718e+04 2.71281e+01 6.76795e+01 -9.18450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49543e+04 -1.53954e+04 -1.26755e+05 3.15279e+04 -9.52267e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 9.32841e+01 1.93733e-04 DD step 10802999 load imb.: force 22.4% Step Time Lambda 10803000 216060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91783e+03 1.24037e+04 2.64557e+01 6.44919e+01 -9.14153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47300e+04 -1.52317e+04 -1.25965e+05 3.11532e+04 -9.48113e+04 Temperature Pressure (bar) Constr. rmsd 2.97996e+02 -1.71769e+01 1.87162e-04 DD step 10803499 load imb.: force 22.7% Step Time Lambda 10803500 216070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94611e+03 1.21911e+04 3.44958e+01 7.00663e+01 -9.13413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46162e+04 -1.51129e+04 -1.25829e+05 3.13734e+04 -9.44553e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 -5.69534e+01 1.92713e-04 DD step 10803999 load imb.: force 20.1% Step Time Lambda 10804000 216080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09803e+03 1.23895e+04 3.08557e+01 7.22233e+01 -9.16195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49136e+04 -1.54341e+04 -1.26376e+05 3.12006e+04 -9.51759e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 -2.09525e+01 1.94586e-04 DD step 10804499 load imb.: force 19.8% Step Time Lambda 10804500 216090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99674e+03 1.23157e+04 3.55801e+01 6.30771e+01 -9.07631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47424e+04 -1.52897e+04 -1.25384e+05 3.12558e+04 -9.41283e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 -2.39990e+01 1.98504e-04 DD step 10804999 load imb.: force 18.2% Step Time Lambda 10805000 216100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02241e+03 1.21672e+04 3.96043e+01 8.04113e+01 -9.09679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50928e+04 -1.51915e+04 -1.25943e+05 3.08530e+04 -9.50896e+04 Temperature Pressure (bar) Constr. rmsd 2.95124e+02 -8.41198e+00 1.89499e-04 DD step 10805499 load imb.: force 19.0% Step Time Lambda 10805500 216110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12392e+03 1.21814e+04 2.91206e+01 5.02845e+01 -9.12193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44354e+04 -1.52451e+04 -1.25515e+05 3.12389e+04 -9.42762e+04 Temperature Pressure (bar) Constr. rmsd 2.98815e+02 -5.61662e+01 1.97070e-04 DD step 10805999 load imb.: force 18.8% Step Time Lambda 10806000 216120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98357e+03 1.24853e+04 2.41569e+01 9.00004e+01 -9.13110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48788e+04 -1.52594e+04 -1.25866e+05 3.10789e+04 -9.47873e+04 Temperature Pressure (bar) Constr. rmsd 2.97285e+02 5.12785e+00 1.94091e-04 DD step 10806499 load imb.: force 22.2% Step Time Lambda 10806500 216130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18335e+03 1.21450e+04 3.84493e+01 6.41524e+01 -9.12991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45829e+04 -1.52762e+04 -1.25727e+05 3.19237e+04 -9.38035e+04 Temperature Pressure (bar) Constr. rmsd 3.05366e+02 -3.36649e+01 1.97531e-04 DD step 10806999 load imb.: force 16.8% Step Time Lambda 10807000 216140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15243e+03 1.23869e+04 2.28568e+01 8.46966e+01 -9.13122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56444e+04 -1.53795e+04 -1.26689e+05 3.16139e+04 -9.50753e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 1.81937e+01 1.92052e-04 DD step 10807499 load imb.: force 18.3% Step Time Lambda 10807500 216150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04168e+03 1.22786e+04 4.52776e+01 5.27978e+01 -9.09933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48837e+04 -1.52530e+04 -1.25712e+05 3.08343e+04 -9.48773e+04 Temperature Pressure (bar) Constr. rmsd 2.94945e+02 4.80065e+01 1.96587e-04 DD step 10807999 load imb.: force 20.4% Step Time Lambda 10808000 216160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16022e+03 1.21263e+04 5.50769e+01 6.27935e+01 -9.11768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46261e+04 -1.52441e+04 -1.25643e+05 3.11125e+04 -9.45301e+04 Temperature Pressure (bar) Constr. rmsd 2.97606e+02 -1.16173e+02 1.90123e-04 DD step 10808499 load imb.: force 18.3% Step Time Lambda 10808500 216170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38788e+03 1.21685e+04 3.06279e+01 6.21673e+01 -9.08874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49127e+04 -1.53851e+04 -1.25536e+05 3.12128e+04 -9.43233e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 5.40294e+00 1.76503e-04 DD step 10808999 load imb.: force 20.1% Step Time Lambda 10809000 216180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87755e+03 1.22821e+04 2.87593e+01 6.57236e+01 -9.12475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47342e+04 -1.52102e+04 -1.25938e+05 3.15976e+04 -9.43401e+04 Temperature Pressure (bar) Constr. rmsd 3.02247e+02 1.01185e+01 1.99842e-04 DD step 10809499 load imb.: force 19.6% Step Time Lambda 10809500 216190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10392e+03 1.21280e+04 4.75394e+01 5.77804e+01 -9.15439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44119e+04 -1.50679e+04 -1.25686e+05 3.09886e+04 -9.46979e+04 Temperature Pressure (bar) Constr. rmsd 2.96421e+02 1.07510e+02 1.96070e-04 Writing checkpoint, step 10809795 at Thu Nov 27 21:32:35 2014 DD step 10809999 load imb.: force 18.7% Step Time Lambda 10810000 216200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16969e+03 1.20156e+04 2.52258e+01 5.32753e+01 -9.07613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45010e+04 -1.51479e+04 -1.25146e+05 3.12508e+04 -9.38957e+04 Temperature Pressure (bar) Constr. rmsd 2.98929e+02 8.72532e+01 1.93437e-04 DD step 10810499 load imb.: force 18.1% Step Time Lambda 10810500 216210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95544e+03 1.22574e+04 3.03279e+01 7.18321e+01 -9.10994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49664e+04 -1.52803e+04 -1.26031e+05 3.12644e+04 -9.47667e+04 Temperature Pressure (bar) Constr. rmsd 2.99059e+02 3.37439e+01 1.91749e-04 DD step 10810999 load imb.: force 17.0% Step Time Lambda 10811000 216220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89429e+03 1.22669e+04 2.14284e+01 5.05559e+01 -9.11193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48299e+04 -1.51964e+04 -1.25912e+05 3.16484e+04 -9.42640e+04 Temperature Pressure (bar) Constr. rmsd 3.02733e+02 5.34335e+01 2.06107e-04 DD step 10811499 load imb.: force 18.6% Step Time Lambda 10811500 216230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97780e+03 1.22053e+04 2.36745e+01 5.72993e+01 -9.09826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50904e+04 -1.52639e+04 -1.26073e+05 3.15545e+04 -9.45184e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 2.14283e+01 1.86578e-04 DD step 10811999 load imb.: force 17.8% Step Time Lambda 10812000 216240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16315e+03 1.22141e+04 3.51886e+01 6.23732e+01 -9.14837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41271e+04 -1.52670e+04 -1.25403e+05 3.10335e+04 -9.43696e+04 Temperature Pressure (bar) Constr. rmsd 2.96850e+02 -1.14591e+01 1.96906e-04 DD step 10812499 load imb.: force 19.4% Step Time Lambda 10812500 216250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90530e+03 1.22000e+04 3.18570e+01 6.23822e+01 -9.07871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48697e+04 -1.53093e+04 -1.25767e+05 3.08210e+04 -9.49456e+04 Temperature Pressure (bar) Constr. rmsd 2.94818e+02 9.72058e+00 1.95766e-04 DD step 10812999 load imb.: force 18.4% Step Time Lambda 10813000 216260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94113e+03 1.19626e+04 4.05165e+01 4.44456e+01 -9.14028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48428e+04 -1.53203e+04 -1.26577e+05 3.14001e+04 -9.51771e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 3.47053e+01 1.94100e-04 DD step 10813499 load imb.: force 22.8% Step Time Lambda 10813500 216270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00850e+03 1.21396e+04 3.82571e+01 6.16064e+01 -9.13808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44796e+04 -1.52314e+04 -1.25844e+05 3.11857e+04 -9.46582e+04 Temperature Pressure (bar) Constr. rmsd 2.98307e+02 -2.13455e+01 1.87322e-04 DD step 10813999 load imb.: force 17.8% Step Time Lambda 10814000 216280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11783e+03 1.21922e+04 3.33653e+01 6.38502e+01 -9.12856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47897e+04 -1.51529e+04 -1.25821e+05 3.17799e+04 -9.40410e+04 Temperature Pressure (bar) Constr. rmsd 3.03990e+02 6.85945e+01 1.92575e-04 DD step 10814499 load imb.: force 16.8% Step Time Lambda 10814500 216290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24346e+03 1.23424e+04 3.07068e+01 4.88755e+01 -9.11723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51012e+04 -1.52744e+04 -1.25883e+05 3.11805e+04 -9.47021e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 3.23086e+01 1.98105e-04 DD step 10814999 load imb.: force 17.0% Step Time Lambda 10815000 216300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32913e+03 1.22626e+04 4.08718e+01 5.39669e+01 -9.17763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44722e+04 -1.53607e+04 -1.25923e+05 3.13259e+04 -9.45967e+04 Temperature Pressure (bar) Constr. rmsd 2.99648e+02 -2.94760e+01 1.96323e-04 DD step 10815499 load imb.: force 15.7% Step Time Lambda 10815500 216310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20724e+03 1.23600e+04 3.23550e+01 6.80799e+01 -9.11346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47434e+04 -1.54029e+04 -1.25613e+05 3.18585e+04 -9.37548e+04 Temperature Pressure (bar) Constr. rmsd 3.04742e+02 -9.62198e+01 1.96346e-04 DD step 10815999 load imb.: force 21.4% Step Time Lambda 10816000 216320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21911e+03 1.19159e+04 1.96251e+01 3.55336e+01 -9.13171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41990e+04 -1.52013e+04 -1.25527e+05 3.16653e+04 -9.38619e+04 Temperature Pressure (bar) Constr. rmsd 3.02894e+02 -7.78064e+00 1.96322e-04 DD step 10816499 load imb.: force 19.1% Step Time Lambda 10816500 216330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10576e+03 1.21745e+04 3.76052e+01 6.59852e+01 -9.05708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54991e+04 -1.53157e+04 -1.26002e+05 3.12102e+04 -9.47915e+04 Temperature Pressure (bar) Constr. rmsd 2.98541e+02 -2.21390e+00 1.96865e-04 DD step 10816999 load imb.: force 18.9% Step Time Lambda 10817000 216340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15026e+03 1.21664e+04 4.39509e+01 5.72695e+01 -9.07976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51834e+04 -1.51900e+04 -1.25753e+05 3.13852e+04 -9.43679e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 2.82909e+01 2.00813e-04 DD step 10817499 load imb.: force 21.5% Step Time Lambda 10817500 216350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17972e+03 1.20172e+04 2.77306e+01 5.60411e+01 -9.04140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52633e+04 -1.52563e+04 -1.25653e+05 3.15803e+04 -9.40727e+04 Temperature Pressure (bar) Constr. rmsd 3.02081e+02 -4.43346e+01 2.03241e-04 DD step 10817999 load imb.: force 18.0% Step Time Lambda 10818000 216360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89833e+03 1.24950e+04 2.70385e+01 6.72669e+01 -9.10783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56821e+04 -1.52630e+04 -1.26536e+05 3.17239e+04 -9.48119e+04 Temperature Pressure (bar) Constr. rmsd 3.03455e+02 -1.55987e+01 2.08043e-04 DD step 10818499 load imb.: force 19.1% Step Time Lambda 10818500 216370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04366e+03 1.20427e+04 2.61771e+01 6.64700e+01 -9.10400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40682e+04 -1.50818e+04 -1.25011e+05 3.13037e+04 -9.37073e+04 Temperature Pressure (bar) Constr. rmsd 2.99435e+02 6.47641e+01 2.01910e-04 DD step 10818999 load imb.: force 19.0% Step Time Lambda 10819000 216380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34895e+03 1.21850e+04 4.72308e+01 5.77285e+01 -9.13070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52521e+04 -1.54335e+04 -1.26354e+05 3.13395e+04 -9.50142e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 -3.61435e+01 1.86732e-04 DD step 10819499 load imb.: force 19.8% Step Time Lambda 10819500 216390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16677e+03 1.22155e+04 2.52719e+01 4.74434e+01 -9.13433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44656e+04 -1.51799e+04 -1.25534e+05 3.15724e+04 -9.39614e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 -4.73188e+01 1.92454e-04 DD step 10819999 load imb.: force 19.5% Step Time Lambda 10820000 216400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08236e+03 1.23710e+04 3.31876e+01 7.46068e+01 -9.09755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43494e+04 -1.52792e+04 -1.25043e+05 3.16258e+04 -9.34171e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 2.37900e+01 2.01433e-04 DD step 10820499 load imb.: force 21.8% Step Time Lambda 10820500 216410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21073e+03 1.22792e+04 2.73808e+01 6.55700e+01 -9.14872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49344e+04 -1.52510e+04 -1.26090e+05 3.16645e+04 -9.44252e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 1.46837e+00 1.95119e-04 DD step 10820999 load imb.: force 19.6% Step Time Lambda 10821000 216420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93606e+03 1.22869e+04 2.87715e+01 4.84043e+01 -9.14222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47803e+04 -1.52862e+04 -1.26189e+05 3.07927e+04 -9.53958e+04 Temperature Pressure (bar) Constr. rmsd 2.94547e+02 -2.68181e+01 2.00730e-04 DD step 10821499 load imb.: force 17.8% Step Time Lambda 10821500 216430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07378e+03 1.20830e+04 2.44713e+01 6.02736e+01 -9.10299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50508e+04 -1.52334e+04 -1.26073e+05 3.12034e+04 -9.48692e+04 Temperature Pressure (bar) Constr. rmsd 2.98476e+02 -8.06789e+01 1.95372e-04 DD step 10821999 load imb.: force 18.3% Step Time Lambda 10822000 216440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11687e+03 1.19518e+04 1.96188e+01 6.76506e+01 -9.13000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42586e+04 -1.51212e+04 -1.25524e+05 3.15337e+04 -9.39902e+04 Temperature Pressure (bar) Constr. rmsd 3.01635e+02 -1.48917e+01 1.91114e-04 DD step 10822499 load imb.: force 19.6% Step Time Lambda 10822500 216450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10946e+03 1.21460e+04 3.12436e+01 4.45037e+01 -9.10101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50117e+04 -1.52965e+04 -1.25987e+05 3.14571e+04 -9.45299e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 -2.30954e+00 2.03716e-04 DD step 10822999 load imb.: force 24.6% Step Time Lambda 10823000 216460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07100e+03 1.22747e+04 1.75543e+01 4.33916e+01 -9.13014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47344e+04 -1.53387e+04 -1.25968e+05 3.16478e+04 -9.43200e+04 Temperature Pressure (bar) Constr. rmsd 3.02727e+02 -2.95153e+00 2.03818e-04 DD step 10823499 load imb.: force 23.4% Step Time Lambda 10823500 216470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17642e+03 1.22302e+04 2.81818e+01 6.25382e+01 -9.06257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45605e+04 -1.52950e+04 -1.24984e+05 3.13222e+04 -9.36617e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 -2.97466e+01 2.01546e-04 DD step 10823999 load imb.: force 21.0% Step Time Lambda 10824000 216480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09178e+03 1.24376e+04 2.73130e+01 6.21535e+01 -9.12380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49372e+04 -1.53924e+04 -1.25949e+05 3.11354e+04 -9.48133e+04 Temperature Pressure (bar) Constr. rmsd 2.97826e+02 4.29451e+01 1.93191e-04 DD step 10824499 load imb.: force 21.5% Step Time Lambda 10824500 216490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82996e+03 1.23040e+04 2.17071e+01 1.00123e+02 -9.06095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55096e+04 -1.52753e+04 -1.26139e+05 3.15232e+04 -9.46154e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 -1.11072e+01 1.90765e-04 DD step 10824999 load imb.: force 18.0% Step Time Lambda 10825000 216500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03549e+03 1.22804e+04 2.23645e+01 7.18919e+01 -9.18012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47550e+04 -1.52373e+04 -1.26383e+05 3.11730e+04 -9.52104e+04 Temperature Pressure (bar) Constr. rmsd 2.98185e+02 -3.18920e+01 1.85370e-04 DD step 10825499 load imb.: force 19.6% Step Time Lambda 10825500 216510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14772e+03 1.22306e+04 2.61257e+01 6.01204e+01 -9.12270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46143e+04 -1.53419e+04 -1.25719e+05 3.13859e+04 -9.43328e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 -4.20012e+01 1.96612e-04 DD step 10825999 load imb.: force 18.0% Step Time Lambda 10826000 216520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27901e+03 1.24883e+04 3.57487e+01 6.34834e+01 -9.09205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55389e+04 -1.53605e+04 -1.25953e+05 3.12100e+04 -9.47433e+04 Temperature Pressure (bar) Constr. rmsd 2.98539e+02 6.44492e+01 1.99297e-04 DD step 10826499 load imb.: force 16.6% Step Time Lambda 10826500 216530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23863e+03 1.22945e+04 2.01074e+01 5.62001e+01 -9.13367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54345e+04 -1.52943e+04 -1.26456e+05 3.15075e+04 -9.49485e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 6.01523e+00 2.00745e-04 DD step 10826999 load imb.: force 20.5% Step Time Lambda 10827000 216540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10078e+03 1.23801e+04 4.19356e+01 5.24960e+01 -9.16334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48845e+04 -1.52267e+04 -1.26169e+05 3.08612e+04 -9.53081e+04 Temperature Pressure (bar) Constr. rmsd 2.95202e+02 -6.51990e+01 1.97717e-04 DD step 10827499 load imb.: force 16.9% Step Time Lambda 10827500 216550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98249e+03 1.21615e+04 2.20714e+01 4.93953e+01 -9.13103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42615e+04 -1.52212e+04 -1.25577e+05 3.10290e+04 -9.45484e+04 Temperature Pressure (bar) Constr. rmsd 2.96808e+02 3.63799e+01 1.80498e-04 DD step 10827999 load imb.: force 18.6% Step Time Lambda 10828000 216560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19301e+03 1.22962e+04 2.83838e+01 5.52287e+01 -9.20106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46676e+04 -1.54140e+04 -1.26519e+05 3.11118e+04 -9.54077e+04 Temperature Pressure (bar) Constr. rmsd 2.97599e+02 -6.65433e+01 1.93606e-04 DD step 10828499 load imb.: force 21.2% Step Time Lambda 10828500 216570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08955e+03 1.22471e+04 1.67460e+01 6.61373e+01 -9.09781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43247e+04 -1.53621e+04 -1.25245e+05 3.15182e+04 -9.37270e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 -9.42364e+01 1.90005e-04 DD step 10828999 load imb.: force 17.2% Step Time Lambda 10829000 216580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11317e+03 1.21405e+04 2.51128e+01 7.25456e+01 -9.14392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41394e+04 -1.52107e+04 -1.25438e+05 3.11349e+04 -9.43031e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 -2.65377e+01 1.86716e-04 DD step 10829499 load imb.: force 17.4% Step Time Lambda 10829500 216590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10730e+03 1.21914e+04 2.68643e+01 6.76490e+01 -9.10966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44003e+04 -1.53486e+04 -1.25452e+05 3.13153e+04 -9.41371e+04 Temperature Pressure (bar) Constr. rmsd 2.99546e+02 -5.11045e+01 1.93457e-04 DD step 10829999 load imb.: force 18.2% Step Time Lambda 10830000 216600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09933e+03 1.21744e+04 2.79435e+01 4.44886e+01 -9.14111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47925e+04 -1.52448e+04 -1.26102e+05 3.16450e+04 -9.44572e+04 Temperature Pressure (bar) Constr. rmsd 3.02699e+02 -3.87539e+01 1.92442e-04 DD step 10830499 load imb.: force 21.0% Step Time Lambda 10830500 216610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02836e+03 1.22547e+04 3.18540e+01 4.77925e+01 -9.15591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48641e+04 -1.52573e+04 -1.26318e+05 3.16221e+04 -9.46956e+04 Temperature Pressure (bar) Constr. rmsd 3.02481e+02 3.97469e+00 1.99141e-04 DD step 10830999 load imb.: force 22.7% Step Time Lambda 10831000 216620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21096e+03 1.21951e+04 3.33174e+01 4.92076e+01 -9.16463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47076e+04 -1.51737e+04 -1.26039e+05 3.11357e+04 -9.49032e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 -6.92738e+01 1.93766e-04 DD step 10831499 load imb.: force 22.6% Step Time Lambda 10831500 216630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08548e+03 1.24749e+04 3.07854e+01 7.93629e+01 -9.05746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51508e+04 -1.54662e+04 -1.25521e+05 3.15188e+04 -9.40022e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 2.59731e+01 2.00739e-04 DD step 10831999 load imb.: force 19.6% Step Time Lambda 10832000 216640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01886e+03 1.23810e+04 4.49502e+01 6.62380e+01 -9.13449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50350e+04 -1.54000e+04 -1.26269e+05 3.18043e+04 -9.44645e+04 Temperature Pressure (bar) Constr. rmsd 3.04223e+02 3.50879e+01 2.07080e-04 DD step 10832499 load imb.: force 16.4% Step Time Lambda 10832500 216650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20721e+03 1.25349e+04 3.01398e+01 7.97187e+01 -9.13378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39034e+04 -1.53647e+04 -1.24754e+05 3.14845e+04 -9.32693e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 -6.09992e+01 1.98218e-04 DD step 10832999 load imb.: force 18.7% Step Time Lambda 10833000 216660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24447e+03 1.23986e+04 3.55991e+01 8.20288e+01 -9.18247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55196e+04 -1.53010e+04 -1.26885e+05 3.13149e+04 -9.55696e+04 Temperature Pressure (bar) Constr. rmsd 2.99542e+02 4.12846e+01 1.92413e-04 DD step 10833499 load imb.: force 20.7% Step Time Lambda 10833500 216670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12273e+03 1.23447e+04 3.80868e+01 6.61406e+01 -9.14600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44226e+04 -1.52983e+04 -1.25609e+05 3.10912e+04 -9.45181e+04 Temperature Pressure (bar) Constr. rmsd 2.97402e+02 -3.14641e+01 2.03139e-04 DD step 10833999 load imb.: force 21.7% Step Time Lambda 10834000 216680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05727e+03 1.22817e+04 2.99855e+01 5.18342e+01 -9.11311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51784e+04 -1.51599e+04 -1.26049e+05 3.13707e+04 -9.46779e+04 Temperature Pressure (bar) Constr. rmsd 3.00076e+02 2.49672e+01 2.06715e-04 DD step 10834499 load imb.: force 22.0% Step Time Lambda 10834500 216690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01608e+03 1.21937e+04 2.93645e+01 7.07509e+01 -9.07598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50034e+04 -1.52372e+04 -1.25690e+05 3.13947e+04 -9.42958e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 -9.86032e+01 1.93658e-04 DD step 10834999 load imb.: force 19.9% Step Time Lambda 10835000 216700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05726e+03 1.21066e+04 2.23755e+01 6.42310e+01 -9.05460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47974e+04 -1.52317e+04 -1.25325e+05 3.11860e+04 -9.41387e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 5.74784e+01 1.97658e-04 DD step 10835499 load imb.: force 17.5% Step Time Lambda 10835500 216710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06284e+03 1.22519e+04 4.84797e+01 6.54119e+01 -9.11589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44592e+04 -1.52601e+04 -1.25450e+05 3.12075e+04 -9.42420e+04 Temperature Pressure (bar) Constr. rmsd 2.98515e+02 7.14669e+00 2.16823e-04 DD step 10835999 load imb.: force 19.1% Step Time Lambda 10836000 216720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99906e+03 1.22250e+04 1.57732e+01 8.96934e+01 -9.16806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40250e+04 -1.50525e+04 -1.25429e+05 3.17459e+04 -9.36826e+04 Temperature Pressure (bar) Constr. rmsd 3.03665e+02 -9.79602e+01 2.10695e-04 DD step 10836499 load imb.: force 17.7% Step Time Lambda 10836500 216730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86093e+03 1.24083e+04 4.29355e+01 4.87932e+01 -9.05566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48648e+04 -1.52303e+04 -1.25291e+05 3.09635e+04 -9.43272e+04 Temperature Pressure (bar) Constr. rmsd 2.96181e+02 1.65880e+01 2.01902e-04 DD step 10836999 load imb.: force 18.2% Step Time Lambda 10837000 216740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89874e+03 1.22885e+04 3.23435e+01 7.22376e+01 -9.06916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49111e+04 -1.52035e+04 -1.25514e+05 3.20217e+04 -9.34927e+04 Temperature Pressure (bar) Constr. rmsd 3.06303e+02 5.63130e+01 1.99423e-04 DD step 10837499 load imb.: force 18.3% Step Time Lambda 10837500 216750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05392e+03 1.23273e+04 2.82876e+01 5.40273e+01 -9.13171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43167e+04 -1.51225e+04 -1.25293e+05 3.16916e+04 -9.36011e+04 Temperature Pressure (bar) Constr. rmsd 3.03146e+02 -6.47993e+01 1.89401e-04 DD step 10837999 load imb.: force 19.8% Step Time Lambda 10838000 216760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78721e+03 1.20950e+04 1.77675e+01 6.67804e+01 -9.08069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50289e+04 -1.50351e+04 -1.25904e+05 3.17266e+04 -9.41774e+04 Temperature Pressure (bar) Constr. rmsd 3.03481e+02 2.69182e+01 1.98136e-04 DD step 10838499 load imb.: force 17.5% Step Time Lambda 10838500 216770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22580e+03 1.22177e+04 2.24549e+01 8.13220e+01 -9.11274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51014e+04 -1.53366e+04 -1.26018e+05 3.10299e+04 -9.49882e+04 Temperature Pressure (bar) Constr. rmsd 2.96816e+02 -3.45011e+01 1.97565e-04 DD step 10838999 load imb.: force 18.7% Step Time Lambda 10839000 216780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19453e+03 1.21661e+04 2.30919e+01 6.89272e+01 -9.07770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48502e+04 -1.51072e+04 -1.25282e+05 3.11875e+04 -9.40943e+04 Temperature Pressure (bar) Constr. rmsd 2.98324e+02 -6.02182e+01 1.99760e-04 DD step 10839499 load imb.: force 20.6% Step Time Lambda 10839500 216790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97019e+03 1.22100e+04 3.09732e+01 6.82177e+01 -9.13032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39436e+04 -1.50630e+04 -1.25030e+05 3.11498e+04 -9.38806e+04 Temperature Pressure (bar) Constr. rmsd 2.97963e+02 -4.35778e+01 1.89378e-04 DD step 10839999 load imb.: force 18.9% Step Time Lambda 10840000 216800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16449e+03 1.22717e+04 3.81793e+01 7.09019e+01 -9.14824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45898e+04 -1.52714e+04 -1.25798e+05 3.18936e+04 -9.39046e+04 Temperature Pressure (bar) Constr. rmsd 3.05078e+02 -8.62768e+01 2.03802e-04 DD step 10840499 load imb.: force 19.5% Step Time Lambda 10840500 216810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25210e+03 1.20144e+04 2.98149e+01 7.29334e+01 -9.11832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46548e+04 -1.52363e+04 -1.25705e+05 3.16023e+04 -9.41028e+04 Temperature Pressure (bar) Constr. rmsd 3.02292e+02 4.77048e+01 1.92756e-04 DD step 10840999 load imb.: force 21.2% Step Time Lambda 10841000 216820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88763e+03 1.23149e+04 1.96330e+01 6.25967e+01 -9.11037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47590e+04 -1.52501e+04 -1.25828e+05 3.11322e+04 -9.46959e+04 Temperature Pressure (bar) Constr. rmsd 2.97794e+02 -1.15847e+01 2.07423e-04 DD step 10841499 load imb.: force 18.7% Step Time Lambda 10841500 216830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03763e+03 1.23528e+04 3.55331e+01 6.82417e+01 -9.14475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49307e+04 -1.51851e+04 -1.26069e+05 3.11886e+04 -9.48805e+04 Temperature Pressure (bar) Constr. rmsd 2.98334e+02 -1.15685e+01 2.02479e-04 DD step 10841999 load imb.: force 20.1% Step Time Lambda 10842000 216840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08618e+03 1.24066e+04 4.19057e+01 6.40148e+01 -9.12333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45637e+04 -1.52720e+04 -1.25470e+05 3.10596e+04 -9.44107e+04 Temperature Pressure (bar) Constr. rmsd 2.97100e+02 -3.21030e+01 1.85437e-04 DD step 10842499 load imb.: force 17.7% Step Time Lambda 10842500 216850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05501e+03 1.22340e+04 2.39046e+01 6.66079e+01 -9.07143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50977e+04 -1.53136e+04 -1.25746e+05 3.13194e+04 -9.44268e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 2.96720e+01 1.95567e-04 DD step 10842999 load imb.: force 18.3% Step Time Lambda 10843000 216860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04683e+03 1.21459e+04 2.02779e+01 6.55010e+01 -9.06834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47502e+04 -1.52870e+04 -1.25442e+05 3.12341e+04 -9.42079e+04 Temperature Pressure (bar) Constr. rmsd 2.98770e+02 5.66839e+01 1.98122e-04 DD step 10843499 load imb.: force 18.4% Step Time Lambda 10843500 216870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02536e+03 1.22907e+04 3.23462e+01 7.13826e+01 -9.18942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44356e+04 -1.51893e+04 -1.26099e+05 3.16312e+04 -9.44681e+04 Temperature Pressure (bar) Constr. rmsd 3.02568e+02 1.92698e+01 2.02813e-04 DD step 10843999 load imb.: force 19.9% Step Time Lambda 10844000 216880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02281e+03 1.20529e+04 3.13432e+01 4.95032e+01 -9.09767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43034e+04 -1.52910e+04 -1.25415e+05 3.10071e+04 -9.44075e+04 Temperature Pressure (bar) Constr. rmsd 2.96598e+02 -1.62739e+00 1.92879e-04 DD step 10844499 load imb.: force 22.9% Step Time Lambda 10844500 216890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16399e+03 1.21926e+04 3.78021e+01 5.25536e+01 -9.12453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47529e+04 -1.52499e+04 -1.25801e+05 3.16030e+04 -9.41982e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 4.75502e+01 1.96946e-04 DD step 10844999 load imb.: force 19.8% Step Time Lambda 10845000 216900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09271e+03 1.20413e+04 3.29036e+01 8.54034e+01 -9.08724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45179e+04 -1.52091e+04 -1.25347e+05 3.15592e+04 -9.37879e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 -4.07708e+01 1.93936e-04 DD step 10845499 load imb.: force 19.4% Step Time Lambda 10845500 216910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98831e+03 1.21214e+04 2.46605e+01 6.41852e+01 -9.15173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48773e+04 -1.52910e+04 -1.26487e+05 3.20751e+04 -9.44121e+04 Temperature Pressure (bar) Constr. rmsd 3.06814e+02 1.99596e+01 1.95804e-04 DD step 10845999 load imb.: force 17.0% Step Time Lambda 10846000 216920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87694e+03 1.21944e+04 4.16502e+01 5.72487e+01 -9.10922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41351e+04 -1.51152e+04 -1.25172e+05 3.10156e+04 -9.41567e+04 Temperature Pressure (bar) Constr. rmsd 2.96680e+02 -1.98104e+01 1.88456e-04 DD step 10846499 load imb.: force 22.2% Step Time Lambda 10846500 216930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20929e+03 1.24538e+04 2.46908e+01 4.05477e+01 -9.16488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47078e+04 -1.52436e+04 -1.25872e+05 3.15997e+04 -9.42722e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 -7.55164e+01 2.04623e-04 DD step 10846999 load imb.: force 20.5% Step Time Lambda 10847000 216940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87938e+03 1.23413e+04 2.01763e+01 4.50798e+01 -9.13002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49501e+04 -1.51078e+04 -1.26072e+05 3.14402e+04 -9.46320e+04 Temperature Pressure (bar) Constr. rmsd 3.00741e+02 1.12541e+02 2.01552e-04 DD step 10847499 load imb.: force 19.9% Step Time Lambda 10847500 216950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05390e+03 1.21825e+04 3.02571e+01 5.30631e+01 -9.11862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49357e+04 -1.52367e+04 -1.26039e+05 3.17236e+04 -9.43153e+04 Temperature Pressure (bar) Constr. rmsd 3.03452e+02 -5.81726e+00 1.99481e-04 DD step 10847999 load imb.: force 17.7% Step Time Lambda 10848000 216960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06099e+03 1.24027e+04 5.06477e+01 5.35702e+01 -9.13044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49679e+04 -1.53504e+04 -1.26055e+05 3.09605e+04 -9.50943e+04 Temperature Pressure (bar) Constr. rmsd 2.96152e+02 -2.76110e+01 1.79874e-04 DD step 10848499 load imb.: force 22.2% Step Time Lambda 10848500 216970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99747e+03 1.21558e+04 3.50517e+01 7.97757e+01 -9.10897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47017e+04 -1.52391e+04 -1.25762e+05 3.07477e+04 -9.50146e+04 Temperature Pressure (bar) Constr. rmsd 2.94117e+02 -2.60833e+01 1.83254e-04 DD step 10848999 load imb.: force 23.1% Step Time Lambda 10849000 216980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04956e+03 1.23843e+04 3.67500e+01 4.00286e+01 -9.16190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49165e+04 -1.51786e+04 -1.26203e+05 3.15358e+04 -9.46677e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 4.82987e+01 2.11995e-04 DD step 10849499 load imb.: force 19.1% Step Time Lambda 10849500 216990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01406e+03 1.22716e+04 2.49614e+01 5.20102e+01 -9.13619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49890e+04 -1.52517e+04 -1.26240e+05 3.12837e+04 -9.49563e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 6.59131e+01 1.88466e-04 DD step 10849999 load imb.: force 16.9% Step Time Lambda 10850000 217000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05210e+03 1.20914e+04 2.69063e+01 6.40108e+01 -9.10069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51198e+04 -1.52958e+04 -1.26188e+05 3.16012e+04 -9.45868e+04 Temperature Pressure (bar) Constr. rmsd 3.02281e+02 4.28223e+01 2.03523e-04 DD step 10850499 load imb.: force 18.8% Step Time Lambda 10850500 217010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98735e+03 1.21989e+04 4.86058e+01 5.76262e+01 -9.13858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46969e+04 -1.51913e+04 -1.25982e+05 3.15499e+04 -9.44317e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 2.69350e+01 1.89127e-04 DD step 10850999 load imb.: force 20.8% Step Time Lambda 10851000 217020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96032e+03 1.24780e+04 3.25239e+01 5.03015e+01 -9.11543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54782e+04 -1.52967e+04 -1.26408e+05 3.14836e+04 -9.49244e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 -1.89831e+01 1.93132e-04 DD step 10851499 load imb.: force 19.2% Step Time Lambda 10851500 217030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18803e+03 1.22091e+04 2.42897e+01 5.88052e+01 -9.09232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45453e+04 -1.52037e+04 -1.25192e+05 3.15452e+04 -9.36468e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 4.67006e+01 1.93885e-04 DD step 10851999 load imb.: force 18.8% Step Time Lambda 10852000 217040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10695e+03 1.21840e+04 2.59373e+01 7.03065e+01 -9.11518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49672e+04 -1.53591e+04 -1.26091e+05 3.20346e+04 -9.40563e+04 Temperature Pressure (bar) Constr. rmsd 3.06427e+02 1.43080e+01 1.95934e-04 DD step 10852499 load imb.: force 20.5% Step Time Lambda 10852500 217050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07789e+03 1.22606e+04 5.92343e+01 5.66811e+01 -9.10266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46991e+04 -1.52377e+04 -1.25509e+05 3.16806e+04 -9.38284e+04 Temperature Pressure (bar) Constr. rmsd 3.03040e+02 -6.29288e+01 2.07234e-04 DD step 10852999 load imb.: force 18.8% Step Time Lambda 10853000 217060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07265e+03 1.22603e+04 3.19990e+01 6.30610e+01 -9.12173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46029e+04 -1.52382e+04 -1.25630e+05 3.14233e+04 -9.42071e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 -3.81643e+01 1.88611e-04 DD step 10853499 load imb.: force 18.6% Step Time Lambda 10853500 217070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21978e+03 1.23160e+04 3.88259e+01 6.84300e+01 -9.06600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51170e+04 -1.53792e+04 -1.25513e+05 3.15885e+04 -9.39246e+04 Temperature Pressure (bar) Constr. rmsd 3.02159e+02 6.25527e+01 1.97344e-04 DD step 10853999 load imb.: force 22.2% Step Time Lambda 10854000 217080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23498e+03 1.20333e+04 3.59462e+01 7.67832e+01 -9.10892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46354e+04 -1.51173e+04 -1.25461e+05 3.14739e+04 -9.39870e+04 Temperature Pressure (bar) Constr. rmsd 3.01063e+02 -1.11731e+02 1.93320e-04 DD step 10854499 load imb.: force 22.6% Step Time Lambda 10854500 217090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26556e+03 1.22076e+04 3.11639e+01 6.07510e+01 -9.10171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46895e+04 -1.52458e+04 -1.25387e+05 3.14976e+04 -9.38897e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 -3.75716e+01 1.94375e-04 DD step 10854999 load imb.: force 21.9% Step Time Lambda 10855000 217100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15169e+03 1.23065e+04 3.04572e+01 7.36306e+01 -9.06099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51610e+04 -1.52605e+04 -1.25469e+05 3.11829e+04 -9.42861e+04 Temperature Pressure (bar) Constr. rmsd 2.98280e+02 9.54837e+01 1.91903e-04 DD step 10855499 load imb.: force 19.1% Step Time Lambda 10855500 217110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17375e+03 1.23224e+04 3.14198e+01 5.85929e+01 -9.10558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46185e+04 -1.54159e+04 -1.25504e+05 3.14186e+04 -9.40856e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 4.31270e+01 2.16003e-04 DD step 10855999 load imb.: force 20.4% Step Time Lambda 10856000 217120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28198e+03 1.21838e+04 4.21196e+01 6.95956e+01 -9.08848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47678e+04 -1.52866e+04 -1.25362e+05 3.15697e+04 -9.37921e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 7.05107e+01 1.93745e-04 DD step 10856499 load imb.: force 21.6% Step Time Lambda 10856500 217130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13014e+03 1.23389e+04 2.12868e+01 4.89682e+01 -9.07573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50897e+04 -1.53157e+04 -1.25623e+05 3.14957e+04 -9.41278e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 -3.44774e+01 1.98470e-04 DD step 10856999 load imb.: force 19.1% Step Time Lambda 10857000 217140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18457e+03 1.22620e+04 2.57544e+01 6.75490e+01 -9.10394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49378e+04 -1.53228e+04 -1.25760e+05 3.14228e+04 -9.43374e+04 Temperature Pressure (bar) Constr. rmsd 3.00574e+02 2.52155e+01 2.12410e-04 DD step 10857499 load imb.: force 21.0% Step Time Lambda 10857500 217150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22463e+03 1.22071e+04 3.64826e+01 7.96529e+01 -9.08645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47011e+04 -1.52839e+04 -1.25302e+05 3.08955e+04 -9.44061e+04 Temperature Pressure (bar) Constr. rmsd 2.95531e+02 -1.17211e+01 2.05400e-04 DD step 10857999 load imb.: force 21.2% Step Time Lambda 10858000 217160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20137e+03 1.24886e+04 3.78354e+01 5.40601e+01 -9.10245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52464e+04 -1.53889e+04 -1.25878e+05 3.14119e+04 -9.44660e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 -5.70032e+01 1.88368e-04 DD step 10858499 load imb.: force 19.1% Step Time Lambda 10858500 217170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17795e+03 1.22338e+04 3.26536e+01 6.88110e+01 -9.10797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51488e+04 -1.53286e+04 -1.26044e+05 3.10961e+04 -9.49478e+04 Temperature Pressure (bar) Constr. rmsd 2.97450e+02 -6.42448e+01 1.97255e-04 DD step 10858999 load imb.: force 18.8% Step Time Lambda 10859000 217180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07909e+03 1.24809e+04 2.82429e+01 6.40817e+01 -9.08012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50009e+04 -1.53524e+04 -1.25502e+05 3.17242e+04 -9.37780e+04 Temperature Pressure (bar) Constr. rmsd 3.03457e+02 9.17499e+01 2.02550e-04 DD step 10859499 load imb.: force 18.2% Step Time Lambda 10859500 217190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98197e+03 1.21529e+04 2.53427e+01 6.20334e+01 -9.12783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44128e+04 -1.51889e+04 -1.25658e+05 3.17528e+04 -9.39050e+04 Temperature Pressure (bar) Constr. rmsd 3.03731e+02 -4.90085e+01 1.94536e-04 DD step 10859999 load imb.: force 20.4% Step Time Lambda 10860000 217200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11556e+03 1.23655e+04 3.40554e+01 7.55294e+01 -9.12727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42591e+04 -1.53189e+04 -1.25260e+05 3.13782e+04 -9.38819e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 -7.40631e+00 1.96170e-04 DD step 10860499 load imb.: force 18.2% Step Time Lambda 10860500 217210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03104e+03 1.23475e+04 3.90597e+01 8.54475e+01 -9.07698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48523e+04 -1.52231e+04 -1.25342e+05 3.13957e+04 -9.39465e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 3.30196e+01 2.05906e-04 DD step 10860999 load imb.: force 19.3% Step Time Lambda 10861000 217220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03905e+03 1.22145e+04 2.99983e+01 6.16484e+01 -9.10450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44497e+04 -1.51857e+04 -1.25335e+05 3.18095e+04 -9.35257e+04 Temperature Pressure (bar) Constr. rmsd 3.04274e+02 -2.63292e+01 2.01539e-04 DD step 10861499 load imb.: force 17.0% Step Time Lambda 10861500 217230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01503e+03 1.22116e+04 1.22115e+01 7.96278e+01 -9.09866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47425e+04 -1.52638e+04 -1.25674e+05 3.16264e+04 -9.40480e+04 Temperature Pressure (bar) Constr. rmsd 3.02522e+02 8.52243e+00 2.01226e-04 DD step 10861999 load imb.: force 20.8% Step Time Lambda 10862000 217240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11108e+03 1.24310e+04 1.45807e+01 6.37512e+01 -9.08168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53919e+04 -1.53209e+04 -1.25909e+05 3.14287e+04 -9.44804e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 -3.88257e+00 1.98229e-04 DD step 10862499 load imb.: force 19.8% Step Time Lambda 10862500 217250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87811e+03 1.21245e+04 2.85130e+01 7.08108e+01 -9.09482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43277e+04 -1.51953e+04 -1.25369e+05 3.16540e+04 -9.37152e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 -1.93530e+01 1.95129e-04 DD step 10862999 load imb.: force 20.0% Step Time Lambda 10863000 217260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10084e+03 1.20985e+04 2.56582e+01 4.77399e+01 -9.08339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47868e+04 -1.52498e+04 -1.25598e+05 3.19327e+04 -9.36650e+04 Temperature Pressure (bar) Constr. rmsd 3.05452e+02 1.24556e+02 1.98937e-04 DD step 10863499 load imb.: force 17.1% Step Time Lambda 10863500 217270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11847e+03 1.21911e+04 2.62150e+01 7.00208e+01 -9.03826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45967e+04 -1.51030e+04 -1.24677e+05 3.14910e+04 -9.31855e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 -2.92562e+01 1.99813e-04 DD step 10863999 load imb.: force 18.9% Step Time Lambda 10864000 217280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08694e+03 1.21694e+04 3.12439e+01 5.58174e+01 -9.14878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47690e+04 -1.51356e+04 -1.26049e+05 3.15251e+04 -9.45240e+04 Temperature Pressure (bar) Constr. rmsd 3.01553e+02 -4.22010e+01 2.08917e-04 DD step 10864499 load imb.: force 23.3% Step Time Lambda 10864500 217290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12058e+03 1.23609e+04 2.05214e+01 6.96644e+01 -9.08229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52341e+04 -1.53001e+04 -1.25785e+05 3.10992e+04 -9.46862e+04 Temperature Pressure (bar) Constr. rmsd 2.97479e+02 1.63283e+01 2.00550e-04 DD step 10864999 load imb.: force 19.4% Step Time Lambda 10865000 217300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00542e+03 1.21865e+04 4.48632e+01 5.00091e+01 -9.12040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50927e+04 -1.51162e+04 -1.26126e+05 3.11765e+04 -9.49496e+04 Temperature Pressure (bar) Constr. rmsd 2.98219e+02 8.95639e+01 1.98516e-04 DD step 10865499 load imb.: force 20.9% Step Time Lambda 10865500 217310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15596e+03 1.21264e+04 3.77064e+01 8.49543e+01 -9.11923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38895e+04 -1.51060e+04 -1.24783e+05 3.09409e+04 -9.38418e+04 Temperature Pressure (bar) Constr. rmsd 2.95965e+02 -3.00435e+01 2.12249e-04 DD step 10865999 load imb.: force 23.9% Step Time Lambda 10866000 217320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03304e+03 1.23612e+04 2.97709e+01 4.71999e+01 -9.15283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51805e+04 -1.54362e+04 -1.26674e+05 3.17721e+04 -9.49017e+04 Temperature Pressure (bar) Constr. rmsd 3.03916e+02 5.22683e+01 2.00802e-04 DD step 10866499 load imb.: force 19.3% Step Time Lambda 10866500 217330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78101e+03 1.19973e+04 2.69393e+01 7.12783e+01 -9.11692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45144e+04 -1.50137e+04 -1.25821e+05 3.15994e+04 -9.42214e+04 Temperature Pressure (bar) Constr. rmsd 3.02263e+02 1.84833e+01 2.03770e-04 DD step 10866999 load imb.: force 20.4% Step Time Lambda 10867000 217340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88654e+03 1.19658e+04 3.11096e+01 7.02296e+01 -9.09212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42104e+04 -1.50309e+04 -1.25209e+05 3.11769e+04 -9.40318e+04 Temperature Pressure (bar) Constr. rmsd 2.98222e+02 -8.32835e+01 1.97570e-04 DD step 10867499 load imb.: force 19.3% Step Time Lambda 10867500 217350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22681e+03 1.22464e+04 1.84886e+01 4.00112e+01 -9.15422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44268e+04 -1.53451e+04 -1.25782e+05 3.10638e+04 -9.47186e+04 Temperature Pressure (bar) Constr. rmsd 2.97140e+02 -2.75978e+01 1.90731e-04 DD step 10867999 load imb.: force 19.3% Step Time Lambda 10868000 217360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13110e+03 1.22159e+04 5.11092e+01 6.17656e+01 -9.10012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45980e+04 -1.51922e+04 -1.25331e+05 3.13239e+04 -9.40076e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 -1.51678e+01 2.05543e-04 DD step 10868499 load imb.: force 21.7% Step Time Lambda 10868500 217370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12814e+03 1.24477e+04 2.59399e+01 6.82997e+01 -9.11626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53826e+04 -1.53548e+04 -1.26230e+05 3.13501e+04 -9.48799e+04 Temperature Pressure (bar) Constr. rmsd 2.99879e+02 2.63959e+00 1.93029e-04 DD step 10868999 load imb.: force 26.1% Step Time Lambda 10869000 217380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03465e+03 1.22463e+04 2.88467e+01 5.19702e+01 -9.10883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48600e+04 -1.52442e+04 -1.25831e+05 3.13498e+04 -9.44808e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 4.88126e+01 1.86833e-04 DD step 10869499 load imb.: force 18.3% Step Time Lambda 10869500 217390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00439e+03 1.22270e+04 3.07144e+01 4.68614e+01 -9.18005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44354e+04 -1.52201e+04 -1.26147e+05 3.15550e+04 -9.45920e+04 Temperature Pressure (bar) Constr. rmsd 3.01839e+02 -9.97535e+01 2.02286e-04 DD step 10869999 load imb.: force 18.4% Step Time Lambda 10870000 217400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05229e+03 1.22436e+04 4.05822e+01 5.25330e+01 -9.11022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47173e+04 -1.52451e+04 -1.25676e+05 3.14551e+04 -9.42205e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 -7.45202e+01 1.95449e-04 DD step 10870499 load imb.: force 17.6% Step Time Lambda 10870500 217410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17464e+03 1.22718e+04 3.51237e+01 5.01340e+01 -9.15274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46708e+04 -1.53349e+04 -1.26001e+05 3.11923e+04 -9.48091e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 -1.28772e+02 1.97042e-04 DD step 10870999 load imb.: force 17.0% Step Time Lambda 10871000 217420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04291e+03 1.25488e+04 4.99515e+01 4.93212e+01 -9.08264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55256e+04 -1.54550e+04 -1.26116e+05 3.18763e+04 -9.42398e+04 Temperature Pressure (bar) Constr. rmsd 3.04913e+02 -1.55146e+01 2.03249e-04 DD step 10871499 load imb.: force 22.4% Step Time Lambda 10871500 217430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03800e+03 1.22641e+04 2.61215e+01 6.86885e+01 -9.09686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47670e+04 -1.52658e+04 -1.25604e+05 3.10831e+04 -9.45214e+04 Temperature Pressure (bar) Constr. rmsd 2.97325e+02 6.19759e+01 1.95292e-04 DD step 10871999 load imb.: force 19.5% Step Time Lambda 10872000 217440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11676e+03 1.23301e+04 2.62706e+01 7.39910e+01 -9.14227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48669e+04 -1.53831e+04 -1.26126e+05 3.15957e+04 -9.45299e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 6.59927e+01 1.95274e-04 DD step 10872499 load imb.: force 16.4% Step Time Lambda 10872500 217450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10160e+03 1.24263e+04 3.34701e+01 4.59918e+01 -9.08614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51747e+04 -1.51760e+04 -1.25605e+05 3.15619e+04 -9.40429e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 -1.17912e+01 1.89756e-04 DD step 10872999 load imb.: force 23.1% Step Time Lambda 10873000 217460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05860e+03 1.22890e+04 4.57834e+01 5.82994e+01 -9.12316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48111e+04 -1.51709e+04 -1.25762e+05 3.13963e+04 -9.43657e+04 Temperature Pressure (bar) Constr. rmsd 3.00321e+02 -1.04235e+00 2.02317e-04 DD step 10873499 load imb.: force 25.7% Step Time Lambda 10873500 217470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13245e+03 1.23757e+04 2.69224e+01 7.44421e+01 -9.10704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45794e+04 -1.53320e+04 -1.25372e+05 3.15440e+04 -9.38283e+04 Temperature Pressure (bar) Constr. rmsd 3.01733e+02 -3.09493e+01 1.86223e-04 DD step 10873999 load imb.: force 26.4% Step Time Lambda 10874000 217480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16793e+03 1.24277e+04 4.17594e+01 5.18827e+01 -9.11626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46825e+04 -1.52853e+04 -1.25441e+05 3.17628e+04 -9.36784e+04 Temperature Pressure (bar) Constr. rmsd 3.03827e+02 -4.41212e+00 1.92156e-04 DD step 10874499 load imb.: force 19.3% Step Time Lambda 10874500 217490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92721e+03 1.24220e+04 4.57073e+01 6.38168e+01 -9.05883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50089e+04 -1.51909e+04 -1.25329e+05 3.13945e+04 -9.39349e+04 Temperature Pressure (bar) Constr. rmsd 3.00304e+02 -3.01516e+01 2.09839e-04 DD step 10874999 load imb.: force 20.9% Step Time Lambda 10875000 217500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03598e+03 1.22155e+04 4.01266e+01 6.38755e+01 -9.08258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46548e+04 -1.51063e+04 -1.25232e+05 3.12821e+04 -9.39494e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 -2.04544e+01 1.90532e-04 DD step 10875499 load imb.: force 19.8% Step Time Lambda 10875500 217510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99986e+03 1.23310e+04 3.38044e+01 6.61816e+01 -9.12501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49172e+04 -1.52706e+04 -1.26007e+05 3.14658e+04 -9.45411e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 2.26658e+01 2.01444e-04 DD step 10875999 load imb.: force 18.8% Step Time Lambda 10876000 217520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99230e+03 1.22854e+04 3.32208e+01 6.05923e+01 -9.09795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45159e+04 -1.52099e+04 -1.25334e+05 3.13438e+04 -9.39900e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 5.08307e+01 1.81394e-04 DD step 10876499 load imb.: force 18.8% Step Time Lambda 10876500 217530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14983e+03 1.24953e+04 3.88324e+01 6.54725e+01 -9.07031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52171e+04 -1.53742e+04 -1.25545e+05 3.14215e+04 -9.41235e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 1.84519e+00 2.09658e-04 DD step 10876999 load imb.: force 22.8% Step Time Lambda 10877000 217540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00817e+03 1.23127e+04 4.59451e+01 4.27355e+01 -9.07751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48026e+04 -1.51775e+04 -1.25346e+05 3.11948e+04 -9.41510e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 -1.34348e+01 2.00231e-04 DD step 10877499 load imb.: force 22.2% Step Time Lambda 10877500 217550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03085e+03 1.24816e+04 4.66047e+01 4.21366e+01 -9.08658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53299e+04 -1.53599e+04 -1.25954e+05 3.14704e+04 -9.44839e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 3.49777e+01 2.05657e-04 DD step 10877999 load imb.: force 17.5% Step Time Lambda 10878000 217560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28295e+03 1.21989e+04 2.68533e+01 6.29643e+01 -9.18707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44131e+04 -1.52739e+04 -1.25986e+05 3.12781e+04 -9.47080e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 -3.55352e+01 1.92647e-04 DD step 10878499 load imb.: force 17.3% Step Time Lambda 10878500 217570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12211e+03 1.22568e+04 3.11201e+01 7.21593e+01 -9.12267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49804e+04 -1.52368e+04 -1.25962e+05 3.13510e+04 -9.46107e+04 Temperature Pressure (bar) Constr. rmsd 2.99887e+02 -7.14399e+01 1.99801e-04 DD step 10878999 load imb.: force 20.6% Step Time Lambda 10879000 217580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38658e+03 1.21487e+04 1.36056e+01 4.81408e+01 -9.15161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44115e+04 -1.52930e+04 -1.25624e+05 3.14385e+04 -9.41850e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 8.02785e+00 1.87274e-04 DD step 10879499 load imb.: force 18.6% Step Time Lambda 10879500 217590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99163e+03 1.23779e+04 2.94810e+01 7.00575e+01 -9.10085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45107e+04 -1.53591e+04 -1.25409e+05 3.16405e+04 -9.37688e+04 Temperature Pressure (bar) Constr. rmsd 3.02657e+02 -9.36832e+01 1.91346e-04 DD step 10879999 load imb.: force 20.2% Step Time Lambda 10880000 217600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09656e+03 1.21123e+04 2.95516e+01 6.50516e+01 -9.16014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43456e+04 -1.53061e+04 -1.25950e+05 3.11861e+04 -9.47636e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 -9.34079e+00 1.90730e-04 DD step 10880499 load imb.: force 20.3% Step Time Lambda 10880500 217610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95878e+03 1.19760e+04 4.09586e+01 6.47963e+01 -9.15032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48205e+04 -1.52140e+04 -1.26497e+05 3.15733e+04 -9.49238e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 -9.84121e+00 2.03774e-04 DD step 10880999 load imb.: force 19.7% Step Time Lambda 10881000 217620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90845e+03 1.20019e+04 3.52210e+01 6.87977e+01 -9.12688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47705e+04 -1.51013e+04 -1.26126e+05 3.17358e+04 -9.43904e+04 Temperature Pressure (bar) Constr. rmsd 3.03569e+02 -8.62723e+00 1.91797e-04 DD step 10881499 load imb.: force 19.2% Step Time Lambda 10881500 217630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02941e+03 1.23442e+04 2.78723e+01 5.97864e+01 -9.13256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50038e+04 -1.53083e+04 -1.26176e+05 3.16864e+04 -9.44900e+04 Temperature Pressure (bar) Constr. rmsd 3.03096e+02 2.43197e+01 2.09447e-04 DD step 10881999 load imb.: force 18.8% Step Time Lambda 10882000 217640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99138e+03 1.23848e+04 3.02799e+01 4.86113e+01 -9.12201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48181e+04 -1.52947e+04 -1.25878e+05 3.08587e+04 -9.50191e+04 Temperature Pressure (bar) Constr. rmsd 2.95179e+02 -2.32039e+01 2.04803e-04 DD step 10882499 load imb.: force 15.7% Step Time Lambda 10882500 217650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03964e+03 1.23220e+04 3.36271e+01 4.61187e+01 -9.13028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51428e+04 -1.54500e+04 -1.26454e+05 3.02375e+04 -9.62167e+04 Temperature Pressure (bar) Constr. rmsd 2.89236e+02 -1.11563e+01 1.82965e-04 DD step 10882999 load imb.: force 19.3% Step Time Lambda 10883000 217660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16742e+03 1.20220e+04 3.23464e+01 6.52110e+01 -9.18270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49010e+04 -1.54449e+04 -1.26886e+05 3.14164e+04 -9.54695e+04 Temperature Pressure (bar) Constr. rmsd 3.00513e+02 -3.56130e+01 2.01271e-04 DD step 10883499 load imb.: force 20.7% Step Time Lambda 10883500 217670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11734e+03 1.23130e+04 4.10990e+01 6.20047e+01 -9.16351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44151e+04 -1.54257e+04 -1.25942e+05 3.11834e+04 -9.47590e+04 Temperature Pressure (bar) Constr. rmsd 2.98284e+02 -3.05090e+01 1.92158e-04 DD step 10883999 load imb.: force 18.8% Step Time Lambda 10884000 217680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23059e+03 1.20279e+04 3.24094e+01 8.31057e+01 -9.09180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46962e+04 -1.54069e+04 -1.25647e+05 3.14998e+04 -9.41472e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 -2.24117e+01 2.03215e-04 DD step 10884499 load imb.: force 20.5% Step Time Lambda 10884500 217690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22991e+03 1.22319e+04 2.32208e+01 5.94420e+01 -9.10349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49921e+04 -1.53798e+04 -1.25862e+05 3.17062e+04 -9.41562e+04 Temperature Pressure (bar) Constr. rmsd 3.03285e+02 1.01733e+02 2.00598e-04 DD step 10884999 load imb.: force 18.0% Step Time Lambda 10885000 217700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07794e+03 1.23066e+04 1.94869e+01 8.10538e+01 -9.15939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46690e+04 -1.52947e+04 -1.26073e+05 3.15884e+04 -9.44841e+04 Temperature Pressure (bar) Constr. rmsd 3.02159e+02 -2.53195e+01 1.92039e-04 DD step 10885499 load imb.: force 18.2% Step Time Lambda 10885500 217710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12203e+03 1.21550e+04 3.13414e+01 5.31406e+01 -9.13410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47177e+04 -1.52348e+04 -1.25932e+05 3.10309e+04 -9.49011e+04 Temperature Pressure (bar) Constr. rmsd 2.96826e+02 2.02979e+01 1.93806e-04 DD step 10885999 load imb.: force 21.6% Step Time Lambda 10886000 217720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15366e+03 1.24054e+04 3.39167e+01 7.30601e+01 -9.13862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51728e+04 -1.53822e+04 -1.26275e+05 3.16502e+04 -9.46249e+04 Temperature Pressure (bar) Constr. rmsd 3.02750e+02 -5.95873e+01 1.87433e-04 DD step 10886499 load imb.: force 21.0% Step Time Lambda 10886500 217730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08234e+03 1.23608e+04 4.06991e+01 5.76988e+01 -9.10512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51534e+04 -1.53869e+04 -1.26050e+05 3.08807e+04 -9.51694e+04 Temperature Pressure (bar) Constr. rmsd 2.95389e+02 6.65594e+01 1.99653e-04 DD step 10886999 load imb.: force 20.9% Step Time Lambda 10887000 217740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13216e+03 1.21412e+04 3.89078e+01 5.97493e+01 -9.13391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46935e+04 -1.52019e+04 -1.25863e+05 3.11919e+04 -9.46707e+04 Temperature Pressure (bar) Constr. rmsd 2.98365e+02 -1.94505e+01 1.93764e-04 DD step 10887499 load imb.: force 19.3% Step Time Lambda 10887500 217750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32112e+03 1.23463e+04 3.82062e+01 5.23224e+01 -9.11278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48910e+04 -1.54191e+04 -1.25680e+05 3.15372e+04 -9.41428e+04 Temperature Pressure (bar) Constr. rmsd 3.01669e+02 2.05185e+01 2.03495e-04 DD step 10887999 load imb.: force 19.0% Step Time Lambda 10888000 217760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12028e+03 1.24004e+04 4.34055e+01 3.99077e+01 -9.15177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53600e+04 -1.54573e+04 -1.26731e+05 3.10802e+04 -9.56508e+04 Temperature Pressure (bar) Constr. rmsd 2.97298e+02 -4.26473e+01 1.97302e-04 DD step 10888499 load imb.: force 19.6% Step Time Lambda 10888500 217770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12942e+03 1.24088e+04 4.06162e+01 5.69701e+01 -9.15312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44186e+04 -1.52987e+04 -1.25613e+05 3.12590e+04 -9.43536e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 8.13830e+01 1.99606e-04 DD step 10888999 load imb.: force 19.5% Step Time Lambda 10889000 217780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18869e+03 1.22357e+04 3.14498e+01 4.80238e+01 -9.09359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50880e+04 -1.52514e+04 -1.25771e+05 3.15152e+04 -9.42562e+04 Temperature Pressure (bar) Constr. rmsd 3.01458e+02 4.53664e+01 2.08964e-04 DD step 10889499 load imb.: force 19.7% Step Time Lambda 10889500 217790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08012e+03 1.23634e+04 2.79503e+01 5.16212e+01 -9.10399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53342e+04 -1.54186e+04 -1.26270e+05 3.14533e+04 -9.48165e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 -1.08351e+01 1.88561e-04 DD step 10889999 load imb.: force 23.0% Step Time Lambda 10890000 217800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95387e+03 1.20203e+04 3.26493e+01 5.55399e+01 -9.11754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39608e+04 -1.51782e+04 -1.25252e+05 3.16475e+04 -9.36045e+04 Temperature Pressure (bar) Constr. rmsd 3.02724e+02 3.34276e+01 2.03836e-04 DD step 10890499 load imb.: force 22.5% Step Time Lambda 10890500 217810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14266e+03 1.24347e+04 4.03987e+01 5.25300e+01 -9.08163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50628e+04 -1.54857e+04 -1.25695e+05 3.19945e+04 -9.37000e+04 Temperature Pressure (bar) Constr. rmsd 3.06043e+02 -7.75450e+01 2.03219e-04 DD step 10890999 load imb.: force 19.6% Step Time Lambda 10891000 217820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09718e+03 1.22734e+04 3.06966e+01 8.51794e+01 -9.11676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45587e+04 -1.51801e+04 -1.25420e+05 3.12581e+04 -9.41618e+04 Temperature Pressure (bar) Constr. rmsd 2.98999e+02 -7.61352e+00 1.92404e-04 DD step 10891499 load imb.: force 17.9% Step Time Lambda 10891500 217830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11035e+03 1.21551e+04 2.52283e+01 7.64529e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53891e+04 -1.52900e+04 -1.26588e+05 3.14090e+04 -9.51794e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 -4.65386e+01 1.98953e-04 DD step 10891999 load imb.: force 25.9% Step Time Lambda 10892000 217840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05768e+03 1.21384e+04 2.91326e+01 8.60332e+01 -9.10467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44877e+04 -1.52194e+04 -1.25443e+05 3.13294e+04 -9.41132e+04 Temperature Pressure (bar) Constr. rmsd 2.99681e+02 9.01816e+00 2.06351e-04 DD step 10892499 load imb.: force 22.8% Step Time Lambda 10892500 217850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90699e+03 1.22097e+04 2.82526e+01 4.84462e+01 -9.10388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48152e+04 -1.52510e+04 -1.25912e+05 3.12555e+04 -9.46561e+04 Temperature Pressure (bar) Constr. rmsd 2.98974e+02 9.42698e+01 1.99331e-04 DD step 10892999 load imb.: force 27.3% Step Time Lambda 10893000 217860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10926e+03 1.25211e+04 3.99208e+01 7.29578e+01 -9.09148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42755e+04 -1.52874e+04 -1.24734e+05 3.12661e+04 -9.34683e+04 Temperature Pressure (bar) Constr. rmsd 2.99076e+02 -7.86745e+01 2.06055e-04 DD step 10893499 load imb.: force 22.5% Step Time Lambda 10893500 217870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30944e+03 1.21874e+04 1.54297e+01 6.43832e+01 -9.09601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47990e+04 -1.52280e+04 -1.25410e+05 3.14837e+04 -9.39268e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 -8.84252e+01 1.90581e-04 DD step 10893999 load imb.: force 18.4% Step Time Lambda 10894000 217880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10594e+03 1.22326e+04 2.53013e+01 6.81633e+01 -9.14668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40643e+04 -1.51256e+04 -1.25225e+05 3.19570e+04 -9.32677e+04 Temperature Pressure (bar) Constr. rmsd 3.05685e+02 -2.70926e+01 1.94505e-04 DD step 10894499 load imb.: force 19.6% Step Time Lambda 10894500 217890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04221e+03 1.22045e+04 2.40297e+01 6.06977e+01 -9.06695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53068e+04 -1.51272e+04 -1.25772e+05 3.17559e+04 -9.40162e+04 Temperature Pressure (bar) Constr. rmsd 3.03761e+02 1.29700e+02 2.02221e-04 DD step 10894999 load imb.: force 18.8% Step Time Lambda 10895000 217900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99013e+03 1.22202e+04 2.52324e+01 4.69631e+01 -9.11301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46331e+04 -1.50972e+04 -1.25578e+05 3.16159e+04 -9.39620e+04 Temperature Pressure (bar) Constr. rmsd 3.02421e+02 5.77877e+00 1.95918e-04 DD step 10895499 load imb.: force 20.8% Step Time Lambda 10895500 217910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05177e+03 1.22806e+04 3.63570e+01 4.60010e+01 -9.11544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50759e+04 -1.53867e+04 -1.26202e+05 3.17803e+04 -9.44220e+04 Temperature Pressure (bar) Constr. rmsd 3.03994e+02 -8.79519e+01 1.97889e-04 DD step 10895999 load imb.: force 21.0% Step Time Lambda 10896000 217920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13655e+03 1.24873e+04 2.88868e+01 6.28701e+01 -9.11065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54361e+04 -1.53923e+04 -1.26219e+05 3.09077e+04 -9.53116e+04 Temperature Pressure (bar) Constr. rmsd 2.95648e+02 2.04618e+01 1.79854e-04 DD step 10896499 load imb.: force 22.4% Step Time Lambda 10896500 217930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12452e+03 1.22059e+04 3.69884e+01 5.63814e+01 -9.12586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45595e+04 -1.52066e+04 -1.25601e+05 3.17502e+04 -9.38507e+04 Temperature Pressure (bar) Constr. rmsd 3.03707e+02 3.23195e+01 1.95662e-04 DD step 10896999 load imb.: force 22.0% Step Time Lambda 10897000 217940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05264e+03 1.22715e+04 3.74423e+01 5.99225e+01 -9.13493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47338e+04 -1.52459e+04 -1.25907e+05 3.11878e+04 -9.47196e+04 Temperature Pressure (bar) Constr. rmsd 2.98327e+02 -1.01169e+02 1.94955e-04 DD step 10897499 load imb.: force 19.0% Step Time Lambda 10897500 217950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06130e+03 1.22842e+04 4.35156e+01 5.97961e+01 -9.10841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51185e+04 -1.53431e+04 -1.26097e+05 3.12196e+04 -9.48773e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 1.08989e+01 1.94956e-04 DD step 10897999 load imb.: force 18.0% Step Time Lambda 10898000 217960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17982e+03 1.22429e+04 5.01427e+01 7.00039e+01 -9.16644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48293e+04 -1.53327e+04 -1.26284e+05 3.13244e+04 -9.49591e+04 Temperature Pressure (bar) Constr. rmsd 2.99634e+02 -6.21681e+01 1.92163e-04 DD step 10898499 load imb.: force 17.2% Step Time Lambda 10898500 217970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10834e+03 1.21993e+04 3.13169e+01 5.32721e+01 -9.14427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45154e+04 -1.53348e+04 -1.25901e+05 3.12610e+04 -9.46398e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -6.23085e+00 1.85456e-04 DD step 10898999 load imb.: force 18.6% Step Time Lambda 10899000 217980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04311e+03 1.22165e+04 4.18445e+01 5.84289e+01 -9.11001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50788e+04 -1.51268e+04 -1.25946e+05 3.15592e+04 -9.43866e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 2.61249e+01 1.87933e-04 DD step 10899499 load imb.: force 20.4% Step Time Lambda 10899500 217990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12299e+03 1.20098e+04 2.80791e+01 7.70487e+01 -9.11748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42643e+04 -1.50857e+04 -1.25287e+05 3.12361e+04 -9.40507e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 8.95956e+01 1.98833e-04 DD step 10899999 load imb.: force 20.2% Step Time Lambda 10900000 218000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04914e+03 1.26452e+04 3.94100e+01 1.00062e+02 -9.06087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58622e+04 -1.54007e+04 -1.26038e+05 3.14129e+04 -9.46249e+04 Temperature Pressure (bar) Constr. rmsd 3.00479e+02 1.36834e+00 2.04665e-04 DD step 10900499 load imb.: force 19.8% Step Time Lambda 10900500 218010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02078e+03 1.22594e+04 2.45277e+01 6.11201e+01 -9.13846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48566e+04 -1.52562e+04 -1.26132e+05 3.13757e+04 -9.47558e+04 Temperature Pressure (bar) Constr. rmsd 3.00124e+02 -8.29454e+01 1.97964e-04 DD step 10900999 load imb.: force 23.9% Step Time Lambda 10901000 218020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02197e+03 1.24405e+04 5.09143e+01 5.56197e+01 -9.12105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50340e+04 -1.53375e+04 -1.26013e+05 3.14567e+04 -9.45564e+04 Temperature Pressure (bar) Constr. rmsd 3.00898e+02 -9.06442e+01 1.93963e-04 DD step 10901499 load imb.: force 21.5% Step Time Lambda 10901500 218030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91887e+03 1.21483e+04 2.90571e+01 6.17007e+01 -9.12506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48230e+04 -1.51686e+04 -1.26084e+05 3.10782e+04 -9.50061e+04 Temperature Pressure (bar) Constr. rmsd 2.97279e+02 1.77648e+01 1.92839e-04 DD step 10901999 load imb.: force 22.5% Step Time Lambda 10902000 218040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07745e+03 1.23188e+04 2.20312e+01 5.42423e+01 -9.09587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51717e+04 -1.52187e+04 -1.25877e+05 3.11387e+04 -9.47380e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 4.82604e+01 1.93844e-04 DD step 10902499 load imb.: force 28.2% Step Time Lambda 10902500 218050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04660e+03 1.23278e+04 2.57907e+01 5.41407e+01 -9.13570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47498e+04 -1.53154e+04 -1.25968e+05 3.13669e+04 -9.46010e+04 Temperature Pressure (bar) Constr. rmsd 3.00040e+02 1.64870e+01 1.89472e-04 DD step 10902999 load imb.: force 20.2% Step Time Lambda 10903000 218060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23178e+03 1.21718e+04 2.97905e+01 6.23579e+01 -9.05594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48523e+04 -1.52569e+04 -1.25173e+05 3.16013e+04 -9.35716e+04 Temperature Pressure (bar) Constr. rmsd 3.02281e+02 3.41231e+00 1.94766e-04 DD step 10903499 load imb.: force 24.6% Step Time Lambda 10903500 218070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20955e+03 1.20527e+04 2.63598e+01 7.08841e+01 -9.16043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44298e+04 -1.51495e+04 -1.25824e+05 3.12080e+04 -9.46162e+04 Temperature Pressure (bar) Constr. rmsd 2.98519e+02 6.20667e+01 1.89939e-04 DD step 10903999 load imb.: force 20.1% Step Time Lambda 10904000 218080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97978e+03 1.23179e+04 4.34823e+01 5.77920e+01 -9.17069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49351e+04 -1.51452e+04 -1.26388e+05 3.16835e+04 -9.47047e+04 Temperature Pressure (bar) Constr. rmsd 3.03068e+02 -3.19326e-01 2.02288e-04 DD step 10904499 load imb.: force 18.8% Step Time Lambda 10904500 218090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05018e+03 1.22777e+04 2.95043e+01 5.31705e+01 -9.08744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45512e+04 -1.53039e+04 -1.25319e+05 3.13859e+04 -9.39332e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 -2.49357e+01 1.93045e-04 DD step 10904999 load imb.: force 22.2% Step Time Lambda 10905000 218100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07667e+03 1.20917e+04 2.46819e+01 7.17268e+01 -9.11867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43743e+04 -1.54016e+04 -1.25698e+05 3.08648e+04 -9.48330e+04 Temperature Pressure (bar) Constr. rmsd 2.95237e+02 -9.00841e+01 2.03530e-04 DD step 10905499 load imb.: force 19.1% Step Time Lambda 10905500 218110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20301e+03 1.21689e+04 2.44701e+01 6.19712e+01 -9.20088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39125e+04 -1.52103e+04 -1.25673e+05 3.16733e+04 -9.39999e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 4.62182e+01 1.99350e-04 DD step 10905999 load imb.: force 21.1% Step Time Lambda 10906000 218120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92907e+03 1.22867e+04 3.07353e+01 4.80542e+01 -9.10592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48057e+04 -1.52191e+04 -1.25789e+05 3.08080e+04 -9.49815e+04 Temperature Pressure (bar) Constr. rmsd 2.94693e+02 -5.31274e+01 2.01296e-04 DD step 10906499 load imb.: force 21.4% Step Time Lambda 10906500 218130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99581e+03 1.21633e+04 2.68554e+01 5.75812e+01 -9.11266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48757e+04 -1.52352e+04 -1.25994e+05 3.11442e+04 -9.48497e+04 Temperature Pressure (bar) Constr. rmsd 2.97909e+02 -5.15201e+01 2.01469e-04 DD step 10906999 load imb.: force 19.0% Step Time Lambda 10907000 218140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89496e+03 1.23491e+04 2.85015e+01 8.89332e+01 -9.09872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46814e+04 -1.50760e+04 -1.25383e+05 3.12938e+04 -9.40893e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 -4.79383e+01 1.91532e-04 DD step 10907499 load imb.: force 21.4% Step Time Lambda 10907500 218150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98962e+03 1.24743e+04 2.40231e+01 8.22522e+01 -9.10434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46674e+04 -1.53288e+04 -1.25469e+05 3.16489e+04 -9.38205e+04 Temperature Pressure (bar) Constr. rmsd 3.02737e+02 -1.80106e+01 1.96840e-04 DD step 10907999 load imb.: force 18.4% Step Time Lambda 10908000 218160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10445e+03 1.22506e+04 3.15685e+01 6.75911e+01 -9.09649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49503e+04 -1.52347e+04 -1.25696e+05 3.14265e+04 -9.42690e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 5.36500e+01 1.87394e-04 DD step 10908499 load imb.: force 18.9% Step Time Lambda 10908500 218170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20017e+03 1.25436e+04 4.09358e+01 6.98555e+01 -9.14570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42131e+04 -1.52446e+04 -1.25060e+05 3.17525e+04 -9.33077e+04 Temperature Pressure (bar) Constr. rmsd 3.03728e+02 -5.50015e+01 2.06130e-04 DD step 10908999 load imb.: force 21.0% Step Time Lambda 10909000 218180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05927e+03 1.21782e+04 3.41719e+01 5.79573e+01 -9.13360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51006e+04 -1.51897e+04 -1.26297e+05 3.16590e+04 -9.46377e+04 Temperature Pressure (bar) Constr. rmsd 3.02834e+02 -1.82307e+01 1.97255e-04 DD step 10909499 load imb.: force 20.1% Step Time Lambda 10909500 218190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13983e+03 1.19642e+04 2.66208e+01 4.78396e+01 -9.13707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39684e+04 -1.51285e+04 -1.25289e+05 3.13868e+04 -9.39024e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 -2.99013e+01 1.87010e-04 DD step 10909999 load imb.: force 17.7% Step Time Lambda 10910000 218200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33584e+03 1.23636e+04 3.52859e+01 6.50305e+01 -9.13034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51376e+04 -1.53837e+04 -1.26025e+05 3.16982e+04 -9.43267e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 -8.10730e+00 1.94671e-04 DD step 10910499 load imb.: force 19.8% Step Time Lambda 10910500 218210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97773e+03 1.23059e+04 3.66924e+01 5.95635e+01 -9.15053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45089e+04 -1.50931e+04 -1.25727e+05 3.12281e+04 -9.44993e+04 Temperature Pressure (bar) Constr. rmsd 2.98712e+02 3.08473e+01 1.90199e-04 DD step 10910999 load imb.: force 20.9% Step Time Lambda 10911000 218220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13175e+03 1.25174e+04 2.35920e+01 4.75162e+01 -9.15099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52556e+04 -1.52962e+04 -1.26341e+05 3.19137e+04 -9.44277e+04 Temperature Pressure (bar) Constr. rmsd 3.05270e+02 -2.48472e+00 2.00579e-04 DD step 10911499 load imb.: force 20.4% Step Time Lambda 10911500 218230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14650e+03 1.21891e+04 1.20904e+01 6.34461e+01 -9.13899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46404e+04 -1.53163e+04 -1.25935e+05 3.10477e+04 -9.48878e+04 Temperature Pressure (bar) Constr. rmsd 2.96986e+02 -3.89960e+01 1.87952e-04 DD step 10911999 load imb.: force 22.2% Step Time Lambda 10912000 218240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16009e+03 1.21197e+04 3.10446e+01 5.67928e+01 -9.18786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40793e+04 -1.50806e+04 -1.25671e+05 3.10083e+04 -9.46626e+04 Temperature Pressure (bar) Constr. rmsd 2.96609e+02 -2.90047e+01 1.82745e-04 DD step 10912499 load imb.: force 18.7% Step Time Lambda 10912500 218250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02478e+03 1.23995e+04 2.39371e+01 5.36666e+01 -9.12516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44019e+04 -1.52466e+04 -1.25398e+05 3.22873e+04 -9.31109e+04 Temperature Pressure (bar) Constr. rmsd 3.08844e+02 3.30102e+01 2.06186e-04 DD step 10912999 load imb.: force 19.6% Step Time Lambda 10913000 218260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02334e+03 1.22031e+04 2.48021e+01 4.67554e+01 -9.15799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46089e+04 -1.52022e+04 -1.26093e+05 3.13918e+04 -9.47012e+04 Temperature Pressure (bar) Constr. rmsd 3.00278e+02 -1.01589e+02 1.97077e-04 DD step 10913499 load imb.: force 22.1% Step Time Lambda 10913500 218270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99545e+03 1.24670e+04 4.51010e+01 4.23927e+01 -9.06714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51230e+04 -1.52512e+04 -1.25496e+05 3.15908e+04 -9.39048e+04 Temperature Pressure (bar) Constr. rmsd 3.02182e+02 -4.03432e+01 2.00090e-04 DD step 10913999 load imb.: force 19.9% Step Time Lambda 10914000 218280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95486e+03 1.22535e+04 2.28171e+01 4.76805e+01 -9.13080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40003e+04 -1.50741e+04 -1.25104e+05 3.13184e+04 -9.37852e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 6.43578e+01 1.92559e-04 DD step 10914499 load imb.: force 20.0% Step Time Lambda 10914500 218290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00919e+03 1.24102e+04 2.29863e+01 5.93518e+01 -9.14927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48302e+04 -1.52280e+04 -1.26049e+05 3.13254e+04 -9.47237e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 4.38260e+01 1.94345e-04 DD step 10914999 load imb.: force 18.9% Step Time Lambda 10915000 218300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16288e+03 1.22677e+04 2.74223e+01 7.59727e+01 -9.09354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47840e+04 -1.54902e+04 -1.25676e+05 3.14190e+04 -9.42566e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 2.86403e+01 1.97021e-04 DD step 10915499 load imb.: force 22.5% Step Time Lambda 10915500 218310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19126e+03 1.22291e+04 3.92966e+01 6.95719e+01 -9.12847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45587e+04 -1.52264e+04 -1.25541e+05 3.12143e+04 -9.43263e+04 Temperature Pressure (bar) Constr. rmsd 2.98580e+02 -4.10437e+01 1.86533e-04 DD step 10915999 load imb.: force 19.1% Step Time Lambda 10916000 218320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10598e+03 1.24416e+04 2.69493e+01 4.66738e+01 -9.13468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53762e+04 -1.53748e+04 -1.26477e+05 3.11328e+04 -9.53438e+04 Temperature Pressure (bar) Constr. rmsd 2.97800e+02 2.67888e+01 1.92234e-04 DD step 10916499 load imb.: force 23.7% Step Time Lambda 10916500 218330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09652e+03 1.20922e+04 2.38190e+01 5.63453e+01 -9.08763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45811e+04 -1.52165e+04 -1.25405e+05 3.14594e+04 -9.39456e+04 Temperature Pressure (bar) Constr. rmsd 3.00924e+02 3.83709e+01 2.01720e-04 DD step 10916999 load imb.: force 20.0% Step Time Lambda 10917000 218340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95950e+03 1.23874e+04 2.49768e+01 6.89371e+01 -9.13623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50555e+04 -1.53530e+04 -1.26330e+05 3.09434e+04 -9.53865e+04 Temperature Pressure (bar) Constr. rmsd 2.95988e+02 7.35912e+01 2.05341e-04 DD step 10917499 load imb.: force 20.7% Step Time Lambda 10917500 218350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04285e+03 1.20825e+04 2.85883e+01 8.73067e+01 -9.09212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44370e+04 -1.51183e+04 -1.25235e+05 3.10108e+04 -9.42245e+04 Temperature Pressure (bar) Constr. rmsd 2.96633e+02 2.08609e+01 2.17387e-04 DD step 10917999 load imb.: force 18.1% Step Time Lambda 10918000 218360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06410e+03 1.22888e+04 6.30071e+01 7.58270e+01 -9.11734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44760e+04 -1.53238e+04 -1.25481e+05 3.16311e+04 -9.38503e+04 Temperature Pressure (bar) Constr. rmsd 3.02567e+02 -8.23506e+01 1.94195e-04 DD step 10918499 load imb.: force 18.0% Step Time Lambda 10918500 218370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10831e+03 1.24466e+04 2.34770e+01 8.51726e+01 -9.12837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46434e+04 -1.51897e+04 -1.25453e+05 3.12704e+04 -9.41829e+04 Temperature Pressure (bar) Constr. rmsd 2.99117e+02 -8.23689e+00 1.97680e-04 DD step 10918999 load imb.: force 19.9% Step Time Lambda 10919000 218380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14900e+03 1.23652e+04 3.98116e+01 5.54159e+01 -9.07024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54823e+04 -1.53074e+04 -1.25883e+05 3.08480e+04 -9.50347e+04 Temperature Pressure (bar) Constr. rmsd 2.95077e+02 -6.46415e+01 1.94461e-04 DD step 10919499 load imb.: force 18.2% Step Time Lambda 10919500 218390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10671e+03 1.22030e+04 3.31807e+01 6.57465e+01 -9.05468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58435e+04 -1.52858e+04 -1.26267e+05 3.13367e+04 -9.49307e+04 Temperature Pressure (bar) Constr. rmsd 2.99751e+02 6.92560e+01 2.04466e-04 DD step 10919999 load imb.: force 17.8% Step Time Lambda 10920000 218400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06223e+03 1.21752e+04 2.60270e+01 4.01884e+01 -9.11661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50308e+04 -1.52118e+04 -1.26105e+05 3.16327e+04 -9.44724e+04 Temperature Pressure (bar) Constr. rmsd 3.02582e+02 1.67723e+02 1.97566e-04 DD step 10920499 load imb.: force 19.5% Step Time Lambda 10920500 218410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12895e+03 1.22395e+04 3.85522e+01 7.77594e+01 -9.09856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52677e+04 -1.53345e+04 -1.26103e+05 3.13747e+04 -9.47283e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 -7.22542e+01 1.90658e-04 DD step 10920999 load imb.: force 20.2% Step Time Lambda 10921000 218420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87317e+03 1.24383e+04 1.57493e+01 7.96512e+01 -9.13760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50720e+04 -1.53353e+04 -1.26376e+05 3.16966e+04 -9.46798e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 1.47644e+01 2.12645e-04 DD step 10921499 load imb.: force 20.7% Step Time Lambda 10921500 218430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99289e+03 1.20975e+04 2.19241e+01 8.78855e+01 -9.10028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52509e+04 -1.52432e+04 -1.26297e+05 3.07604e+04 -9.55362e+04 Temperature Pressure (bar) Constr. rmsd 2.94238e+02 -3.62639e+01 1.98947e-04 DD step 10921999 load imb.: force 18.7% Step Time Lambda 10922000 218440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05264e+03 1.21422e+04 3.74617e+01 6.40306e+01 -9.09231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45922e+04 -1.52362e+04 -1.25455e+05 3.17470e+04 -9.37081e+04 Temperature Pressure (bar) Constr. rmsd 3.03676e+02 -5.36287e+01 1.89041e-04 DD step 10922499 load imb.: force 18.7% Step Time Lambda 10922500 218450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03445e+03 1.23484e+04 3.06411e+01 6.24173e+01 -9.09365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45573e+04 -1.52700e+04 -1.25288e+05 3.14939e+04 -9.37940e+04 Temperature Pressure (bar) Constr. rmsd 3.01254e+02 -2.00242e+01 1.94118e-04 DD step 10922999 load imb.: force 19.7% Step Time Lambda 10923000 218460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09288e+03 1.23562e+04 3.30574e+01 6.10986e+01 -9.10852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51889e+04 -1.52409e+04 -1.25972e+05 3.12127e+04 -9.47590e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 -6.15563e+01 1.91253e-04 DD step 10923499 load imb.: force 18.7% Step Time Lambda 10923500 218470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19600e+03 1.24483e+04 2.82310e+01 7.61685e+01 -9.12606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49285e+04 -1.53140e+04 -1.25754e+05 3.15279e+04 -9.42265e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 -8.18788e+01 1.99968e-04 DD step 10923999 load imb.: force 19.7% Step Time Lambda 10924000 218480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07867e+03 1.22804e+04 3.27877e+01 5.73435e+01 -9.09926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47168e+04 -1.52406e+04 -1.25501e+05 3.10223e+04 -9.44784e+04 Temperature Pressure (bar) Constr. rmsd 2.96743e+02 -6.14363e+01 1.90233e-04 DD step 10924499 load imb.: force 20.7% Step Time Lambda 10924500 218490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05895e+03 1.22744e+04 3.00144e+01 4.36320e+01 -9.07831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53256e+04 -1.52945e+04 -1.25996e+05 3.14480e+04 -9.45483e+04 Temperature Pressure (bar) Constr. rmsd 3.00815e+02 6.41404e+01 1.98568e-04 DD step 10924999 load imb.: force 20.2% Step Time Lambda 10925000 218500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18146e+03 1.20532e+04 4.28250e+01 4.65908e+01 -9.08278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43455e+04 -1.50389e+04 -1.24888e+05 3.15278e+04 -9.33602e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 5.41197e-01 1.85817e-04 DD step 10925499 load imb.: force 20.5% Step Time Lambda 10925500 218510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03009e+03 1.22791e+04 3.06048e+01 6.09984e+01 -9.09114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46350e+04 -1.51658e+04 -1.25311e+05 3.13992e+04 -9.39121e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 4.29596e+01 2.02114e-04 DD step 10925999 load imb.: force 19.1% Step Time Lambda 10926000 218520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94006e+03 1.23394e+04 3.81844e+01 7.16277e+01 -9.07920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51793e+04 -1.52035e+04 -1.25786e+05 3.13598e+04 -9.44258e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 -1.70657e+01 1.95002e-04 DD step 10926499 load imb.: force 21.1% Step Time Lambda 10926500 218530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04852e+03 1.23928e+04 2.09441e+01 5.36467e+01 -9.11551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51419e+04 -1.52622e+04 -1.26043e+05 3.12512e+04 -9.47920e+04 Temperature Pressure (bar) Constr. rmsd 2.98933e+02 7.80994e+01 1.93334e-04 DD step 10926999 load imb.: force 18.1% Step Time Lambda 10927000 218540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87151e+03 1.23968e+04 2.17768e+01 6.63597e+01 -9.08783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46852e+04 -1.51940e+04 -1.25401e+05 3.11505e+04 -9.42505e+04 Temperature Pressure (bar) Constr. rmsd 2.97970e+02 -9.54406e+01 1.94971e-04 DD step 10927499 load imb.: force 19.7% Step Time Lambda 10927500 218550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12797e+03 1.23236e+04 2.25183e+01 7.74089e+01 -9.15375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40593e+04 -1.51896e+04 -1.25235e+05 3.09446e+04 -9.42902e+04 Temperature Pressure (bar) Constr. rmsd 2.96001e+02 1.21847e+01 1.91889e-04 DD step 10927999 load imb.: force 20.6% Step Time Lambda 10928000 218560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08605e+03 1.24947e+04 2.24165e+01 5.75835e+01 -9.13339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44894e+04 -1.52042e+04 -1.25367e+05 3.11374e+04 -9.42295e+04 Temperature Pressure (bar) Constr. rmsd 2.97845e+02 -9.94136e-02 1.87828e-04 DD step 10928499 load imb.: force 22.6% Step Time Lambda 10928500 218570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13689e+03 1.21646e+04 3.32836e+01 5.50599e+01 -9.14801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44004e+04 -1.52559e+04 -1.25747e+05 3.11230e+04 -9.46236e+04 Temperature Pressure (bar) Constr. rmsd 2.97707e+02 -1.83977e+01 2.02623e-04 DD step 10928999 load imb.: force 18.3% Step Time Lambda 10929000 218580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99574e+03 1.21849e+04 2.13400e+01 4.73399e+01 -9.12834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43383e+04 -1.50543e+04 -1.25427e+05 3.14471e+04 -9.39796e+04 Temperature Pressure (bar) Constr. rmsd 3.00807e+02 1.64395e+01 1.99421e-04 DD step 10929499 load imb.: force 22.5% Step Time Lambda 10929500 218590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05852e+03 1.22276e+04 3.88229e+01 6.71152e+01 -9.08808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53802e+04 -1.53106e+04 -1.26180e+05 3.11266e+04 -9.50531e+04 Temperature Pressure (bar) Constr. rmsd 2.97741e+02 -8.25007e+01 1.93517e-04 DD step 10929999 load imb.: force 20.1% Step Time Lambda 10930000 218600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81349e+03 1.21591e+04 3.00715e+01 7.31484e+01 -9.05110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52632e+04 -1.51279e+04 -1.25826e+05 3.16832e+04 -9.41432e+04 Temperature Pressure (bar) Constr. rmsd 3.03065e+02 -2.41016e+01 1.94263e-04 DD step 10930499 load imb.: force 23.6% Step Time Lambda 10930500 218610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94979e+03 1.23344e+04 3.81756e+01 5.15579e+01 -9.11545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44663e+04 -1.52098e+04 -1.25457e+05 3.10776e+04 -9.43790e+04 Temperature Pressure (bar) Constr. rmsd 2.97273e+02 -1.16434e+02 2.02713e-04 DD step 10930999 load imb.: force 20.0% Step Time Lambda 10931000 218620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11205e+03 1.24248e+04 3.98544e+01 5.62620e+01 -9.11567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46192e+04 -1.52811e+04 -1.25424e+05 3.13946e+04 -9.40293e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 -3.44823e+01 2.00396e-04 DD step 10931499 load imb.: force 17.4% Step Time Lambda 10931500 218630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38463e+03 1.22510e+04 2.50698e+01 7.81292e+01 -9.05284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48658e+04 -1.53024e+04 -1.24958e+05 3.11149e+04 -9.38430e+04 Temperature Pressure (bar) Constr. rmsd 2.97629e+02 1.07698e+01 1.88813e-04 DD step 10931999 load imb.: force 19.0% Step Time Lambda 10932000 218640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90901e+03 1.23685e+04 3.18303e+01 7.49459e+01 -9.06858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47328e+04 -1.51952e+04 -1.25229e+05 3.12565e+04 -9.39730e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 -1.87439e+01 1.82502e-04 DD step 10932499 load imb.: force 22.0% Step Time Lambda 10932500 218650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12864e+03 1.20477e+04 2.34273e+01 7.64385e+01 -9.09044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47444e+04 -1.53150e+04 -1.25688e+05 3.13805e+04 -9.43072e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 9.69994e+01 1.94347e-04 DD step 10932999 load imb.: force 18.6% Step Time Lambda 10933000 218660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11075e+03 1.22537e+04 2.88608e+01 6.69094e+01 -9.05581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51245e+04 -1.53278e+04 -1.25550e+05 3.11664e+04 -9.43838e+04 Temperature Pressure (bar) Constr. rmsd 2.98122e+02 2.46928e+01 1.90758e-04 DD step 10933499 load imb.: force 22.5% Step Time Lambda 10933500 218670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10827e+03 1.20403e+04 3.57288e+01 5.11143e+01 -9.12141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51588e+04 -1.52941e+04 -1.26432e+05 3.15674e+04 -9.48641e+04 Temperature Pressure (bar) Constr. rmsd 3.01958e+02 9.15629e+01 1.96404e-04 DD step 10933999 load imb.: force 20.5% Step Time Lambda 10934000 218680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21025e+03 1.21670e+04 3.49237e+01 7.07103e+01 -9.10192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45287e+04 -1.52276e+04 -1.25293e+05 3.12050e+04 -9.40876e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 1.17672e+02 1.99684e-04 DD step 10934499 load imb.: force 18.1% Step Time Lambda 10934500 218690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15662e+03 1.22622e+04 3.88577e+01 8.50445e+01 -9.07091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48542e+04 -1.53552e+04 -1.25376e+05 3.16097e+04 -9.37661e+04 Temperature Pressure (bar) Constr. rmsd 3.02362e+02 -2.45976e+01 1.88183e-04 DD step 10934999 load imb.: force 19.5% Step Time Lambda 10935000 218700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90267e+03 1.23949e+04 3.45880e+01 5.91665e+01 -9.01202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55264e+04 -1.53512e+04 -1.25607e+05 3.14780e+04 -9.41286e+04 Temperature Pressure (bar) Constr. rmsd 3.01102e+02 3.32766e+01 2.01642e-04 DD step 10935499 load imb.: force 18.4% Step Time Lambda 10935500 218710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12977e+03 1.22504e+04 2.83070e+01 5.55282e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50609e+04 -1.52817e+04 -1.26097e+05 3.12901e+04 -9.48071e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 6.62971e+01 1.94858e-04 DD step 10935999 load imb.: force 20.2% Step Time Lambda 10936000 218720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14785e+03 1.22768e+04 2.74398e+01 5.80031e+01 -9.09523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52775e+04 -1.53312e+04 -1.26051e+05 3.14669e+04 -9.45840e+04 Temperature Pressure (bar) Constr. rmsd 3.00996e+02 7.14948e+01 1.94278e-04 DD step 10936499 load imb.: force 20.2% Step Time Lambda 10936500 218730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07587e+03 1.25507e+04 3.67292e+01 5.81714e+01 -9.07704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58299e+04 -1.54809e+04 -1.26360e+05 3.08724e+04 -9.54873e+04 Temperature Pressure (bar) Constr. rmsd 2.95309e+02 -3.93530e+01 1.88861e-04 DD step 10936999 load imb.: force 17.8% Step Time Lambda 10937000 218740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06155e+03 1.22873e+04 2.09218e+01 7.57242e+01 -9.10755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51172e+04 -1.53363e+04 -1.26084e+05 3.11550e+04 -9.49286e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 5.53099e+00 1.93843e-04 DD step 10937499 load imb.: force 19.3% Step Time Lambda 10937500 218750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12453e+03 1.21554e+04 2.57781e+01 7.78790e+01 -9.13935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40514e+04 -1.52655e+04 -1.25327e+05 3.14553e+04 -9.38715e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 -4.12965e+01 1.96514e-04 DD step 10937999 load imb.: force 17.8% Step Time Lambda 10938000 218760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25956e+03 1.20795e+04 2.99904e+01 8.10453e+01 -9.11598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47311e+04 -1.52246e+04 -1.25665e+05 3.14134e+04 -9.42520e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 -8.01372e+01 2.01447e-04 DD step 10938499 load imb.: force 22.4% Step Time Lambda 10938500 218770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02852e+03 1.24240e+04 3.06936e+01 6.45407e+01 -9.09296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51603e+04 -1.53436e+04 -1.25886e+05 3.14358e+04 -9.44500e+04 Temperature Pressure (bar) Constr. rmsd 3.00699e+02 -4.68221e+01 1.96711e-04 DD step 10938999 load imb.: force 17.8% Step Time Lambda 10939000 218780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17581e+03 1.22202e+04 4.03613e+01 6.15097e+01 -9.11272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48310e+04 -1.53051e+04 -1.25765e+05 3.14562e+04 -9.43092e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 2.10180e+01 1.95408e-04 DD step 10939499 load imb.: force 18.3% Step Time Lambda 10939500 218790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15974e+03 1.22993e+04 3.29715e+01 7.97461e+01 -9.08586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52177e+04 -1.53736e+04 -1.25878e+05 3.17601e+04 -9.41180e+04 Temperature Pressure (bar) Constr. rmsd 3.03801e+02 5.23854e+01 1.98418e-04 DD step 10939999 load imb.: force 20.3% Step Time Lambda 10940000 218800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21233e+03 1.21237e+04 3.62936e+01 5.94890e+01 -9.14362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40418e+04 -1.53132e+04 -1.25359e+05 3.14102e+04 -9.39491e+04 Temperature Pressure (bar) Constr. rmsd 3.00454e+02 -6.89585e+01 1.98238e-04 DD step 10940499 load imb.: force 17.1% Step Time Lambda 10940500 218810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16613e+03 1.23955e+04 3.65350e+01 7.56513e+01 -9.09341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51032e+04 -1.53485e+04 -1.25712e+05 3.11947e+04 -9.45172e+04 Temperature Pressure (bar) Constr. rmsd 2.98393e+02 -5.25456e+01 2.05144e-04 DD step 10940999 load imb.: force 17.0% Step Time Lambda 10941000 218820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16286e+03 1.21685e+04 1.92505e+01 4.12299e+01 -9.11724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48121e+04 -1.52642e+04 -1.25857e+05 3.11815e+04 -9.46754e+04 Temperature Pressure (bar) Constr. rmsd 2.98267e+02 -1.15845e+01 1.93805e-04 DD step 10941499 load imb.: force 24.5% Step Time Lambda 10941500 218830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23979e+03 1.21881e+04 4.35721e+01 5.47551e+01 -9.10280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49724e+04 -1.52681e+04 -1.25742e+05 3.17845e+04 -9.39579e+04 Temperature Pressure (bar) Constr. rmsd 3.04034e+02 -2.14199e+01 2.02494e-04 DD step 10941999 load imb.: force 18.4% Step Time Lambda 10942000 218840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24293e+03 1.21724e+04 2.70254e+01 5.79944e+01 -9.12513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50836e+04 -1.54092e+04 -1.26244e+05 3.15780e+04 -9.46657e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 1.05762e+02 2.02954e-04 DD step 10942499 load imb.: force 21.3% Step Time Lambda 10942500 218850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07801e+03 1.21336e+04 2.18609e+01 4.83834e+01 -9.03782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49295e+04 -1.52843e+04 -1.25310e+05 3.14216e+04 -9.38885e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 -5.22365e+01 1.87879e-04 DD step 10942999 load imb.: force 18.5% Step Time Lambda 10943000 218860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01625e+03 1.24118e+04 2.48668e+01 6.16285e+01 -9.12619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51771e+04 -1.52830e+04 -1.26207e+05 3.15968e+04 -9.46106e+04 Temperature Pressure (bar) Constr. rmsd 3.02239e+02 -2.33141e+01 2.05535e-04 DD step 10943499 load imb.: force 19.7% Step Time Lambda 10943500 218870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94708e+03 1.21557e+04 2.38585e+01 3.83051e+01 -9.13011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46221e+04 -1.53354e+04 -1.26094e+05 3.13207e+04 -9.47729e+04 Temperature Pressure (bar) Constr. rmsd 2.99597e+02 -2.25351e+00 2.04078e-04 DD step 10943999 load imb.: force 17.6% Step Time Lambda 10944000 218880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04962e+03 1.23696e+04 1.61325e+01 5.69653e+01 -9.10033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51055e+04 -1.53224e+04 -1.25939e+05 3.12424e+04 -9.46965e+04 Temperature Pressure (bar) Constr. rmsd 2.98848e+02 5.18352e+01 2.04834e-04 DD step 10944499 load imb.: force 21.5% Step Time Lambda 10944500 218890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05411e+03 1.21112e+04 4.63077e+01 7.04615e+01 -9.14998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51009e+04 -1.53086e+04 -1.26627e+05 3.13870e+04 -9.52402e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 2.31207e+01 1.88523e-04 DD step 10944999 load imb.: force 22.3% Step Time Lambda 10945000 218900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27795e+03 1.20791e+04 2.46506e+01 7.19149e+01 -9.10692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47582e+04 -1.52563e+04 -1.25630e+05 3.15180e+04 -9.41122e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 7.82251e+01 1.89087e-04 DD step 10945499 load imb.: force 17.6% Step Time Lambda 10945500 218910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03022e+03 1.22141e+04 3.49365e+01 5.98926e+01 -9.11582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43263e+04 -1.52457e+04 -1.25391e+05 3.17103e+04 -9.36808e+04 Temperature Pressure (bar) Constr. rmsd 3.03324e+02 4.85063e+01 2.05052e-04 DD step 10945999 load imb.: force 17.1% Step Time Lambda 10946000 218920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13178e+03 1.22360e+04 2.13664e+01 6.88888e+01 -9.13137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50423e+04 -1.52882e+04 -1.26186e+05 3.15013e+04 -9.46848e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 5.94479e+01 2.14968e-04 DD step 10946499 load imb.: force 21.4% Step Time Lambda 10946500 218930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90002e+03 1.22899e+04 2.13682e+01 5.58995e+01 -9.05846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48055e+04 -1.51424e+04 -1.25265e+05 3.16718e+04 -9.35936e+04 Temperature Pressure (bar) Constr. rmsd 3.02956e+02 -5.74625e+00 2.01757e-04 DD step 10946999 load imb.: force 16.9% Step Time Lambda 10947000 218940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14450e+03 1.21959e+04 4.09085e+01 5.03778e+01 -9.09576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42787e+04 -1.52340e+04 -1.25039e+05 3.17430e+04 -9.32956e+04 Temperature Pressure (bar) Constr. rmsd 3.03637e+02 -5.73656e+01 2.02089e-04 DD step 10947499 load imb.: force 19.4% Step Time Lambda 10947500 218950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99624e+03 1.23086e+04 2.67233e+01 5.83809e+01 -9.09304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46444e+04 -1.52161e+04 -1.25401e+05 3.11341e+04 -9.42668e+04 Temperature Pressure (bar) Constr. rmsd 2.97813e+02 3.19329e+01 1.94696e-04 DD step 10947999 load imb.: force 18.4% Step Time Lambda 10948000 218960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82155e+03 1.20514e+04 2.80919e+01 6.38755e+01 -9.10571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42227e+04 -1.49829e+04 -1.25298e+05 3.13453e+04 -9.39526e+04 Temperature Pressure (bar) Constr. rmsd 2.99833e+02 -5.72978e+01 1.82143e-04 DD step 10948499 load imb.: force 18.5% Step Time Lambda 10948500 218970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00101e+03 1.22157e+04 1.96084e+01 7.56696e+01 -9.12947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43569e+04 -1.52021e+04 -1.25542e+05 3.10197e+04 -9.45220e+04 Temperature Pressure (bar) Constr. rmsd 2.96718e+02 -2.57819e+01 1.83760e-04 DD step 10948999 load imb.: force 18.8% Step Time Lambda 10949000 218980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09244e+03 1.23623e+04 2.44750e+01 5.58319e+01 -9.15021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43614e+04 -1.52973e+04 -1.25626e+05 3.07983e+04 -9.48276e+04 Temperature Pressure (bar) Constr. rmsd 2.94600e+02 1.47457e+01 1.92152e-04 DD step 10949499 load imb.: force 20.8% Step Time Lambda 10949500 218990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05987e+03 1.23388e+04 3.20926e+01 5.71726e+01 -9.11582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46143e+04 -1.52637e+04 -1.25548e+05 3.13704e+04 -9.41780e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 4.72351e+01 1.94707e-04 DD step 10949999 load imb.: force 21.5% Step Time Lambda 10950000 219000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95893e+03 1.22122e+04 2.24968e+01 5.43230e+01 -9.15912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47930e+04 -1.52721e+04 -1.26408e+05 3.10455e+04 -9.53628e+04 Temperature Pressure (bar) Constr. rmsd 2.96965e+02 2.58393e+01 1.85195e-04 DD step 10950499 load imb.: force 19.9% Step Time Lambda 10950500 219010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14110e+03 1.22211e+04 4.02997e+01 4.81149e+01 -9.13249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48989e+04 -1.52996e+04 -1.26073e+05 3.07783e+04 -9.52944e+04 Temperature Pressure (bar) Constr. rmsd 2.94409e+02 2.13468e+01 1.95715e-04 DD step 10950999 load imb.: force 17.2% Step Time Lambda 10951000 219020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92170e+03 1.24888e+04 3.32722e+01 5.02121e+01 -9.10446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50358e+04 -1.53095e+04 -1.25896e+05 3.16409e+04 -9.42550e+04 Temperature Pressure (bar) Constr. rmsd 3.02661e+02 3.36292e+01 1.92178e-04 DD step 10951499 load imb.: force 20.2% Step Time Lambda 10951500 219030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13730e+03 1.22446e+04 2.00138e+01 4.69348e+01 -9.16965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44757e+04 -1.52388e+04 -1.25962e+05 3.11945e+04 -9.47677e+04 Temperature Pressure (bar) Constr. rmsd 2.98391e+02 -2.20650e+01 1.98551e-04 DD step 10951999 load imb.: force 23.1% Step Time Lambda 10952000 219040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89190e+03 1.22025e+04 3.08577e+01 7.17308e+01 -9.08304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46305e+04 -1.52229e+04 -1.25487e+05 3.16164e+04 -9.38704e+04 Temperature Pressure (bar) Constr. rmsd 3.02427e+02 -1.72710e+01 1.96881e-04 DD step 10952499 load imb.: force 16.2% Step Time Lambda 10952500 219050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99840e+03 1.22530e+04 2.90758e+01 4.31674e+01 -9.13562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45626e+04 -1.52879e+04 -1.25883e+05 3.14461e+04 -9.44370e+04 Temperature Pressure (bar) Constr. rmsd 3.00797e+02 1.90486e+01 2.03283e-04 DD step 10952999 load imb.: force 19.4% Step Time Lambda 10953000 219060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94021e+03 1.20699e+04 3.78463e+01 6.50420e+01 -9.12286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47562e+04 -1.52042e+04 -1.26076e+05 3.13445e+04 -9.47315e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 4.54915e+01 1.91312e-04 DD step 10953499 load imb.: force 21.4% Step Time Lambda 10953500 219070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12105e+03 1.22599e+04 2.73997e+01 5.62382e+01 -9.08935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54832e+04 -1.54159e+04 -1.26328e+05 3.13988e+04 -9.49293e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 8.49991e+01 1.97659e-04 DD step 10953999 load imb.: force 20.0% Step Time Lambda 10954000 219080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96432e+03 1.24483e+04 2.74344e+01 7.20010e+01 -9.10469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54533e+04 -1.53416e+04 -1.26330e+05 3.11677e+04 -9.51620e+04 Temperature Pressure (bar) Constr. rmsd 2.98134e+02 1.42791e+01 1.90989e-04 DD step 10954499 load imb.: force 17.9% Step Time Lambda 10954500 219090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17128e+03 1.24171e+04 1.74367e+01 5.17154e+01 -9.14764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49685e+04 -1.53979e+04 -1.26185e+05 3.15436e+04 -9.46417e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 -1.65329e+01 1.84985e-04 DD step 10954999 load imb.: force 17.7% Step Time Lambda 10955000 219100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19526e+03 1.22869e+04 2.85772e+01 7.55375e+01 -9.15118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48722e+04 -1.53204e+04 -1.26118e+05 3.15206e+04 -9.45975e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 4.61067e+01 1.89963e-04 DD step 10955499 load imb.: force 19.4% Step Time Lambda 10955500 219110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00776e+03 1.24501e+04 3.50449e+01 5.07190e+01 -9.14680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49880e+04 -1.53218e+04 -1.26234e+05 3.12918e+04 -9.49423e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 -2.26843e+00 2.07437e-04 DD step 10955999 load imb.: force 15.4% Step Time Lambda 10956000 219120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85145e+03 1.23008e+04 2.93963e+01 5.11940e+01 -9.09797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49434e+04 -1.51571e+04 -1.25847e+05 3.12018e+04 -9.46456e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 -4.87331e+01 1.85150e-04 DD step 10956499 load imb.: force 16.7% Step Time Lambda 10956500 219130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95096e+03 1.20646e+04 3.75754e+01 6.40054e+01 -9.12660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45231e+04 -1.51752e+04 -1.25847e+05 3.16519e+04 -9.41953e+04 Temperature Pressure (bar) Constr. rmsd 3.02766e+02 -2.83383e+01 1.95459e-04 DD step 10956999 load imb.: force 17.3% Step Time Lambda 10957000 219140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96850e+03 1.21947e+04 2.00509e+01 7.77653e+01 -9.11790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42192e+04 -1.50941e+04 -1.25231e+05 3.08846e+04 -9.43468e+04 Temperature Pressure (bar) Constr. rmsd 2.95426e+02 3.57778e+01 1.92483e-04 DD step 10957499 load imb.: force 17.2% Step Time Lambda 10957500 219150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02035e+03 1.22084e+04 2.67853e+01 9.64026e+01 -9.11661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47207e+04 -1.52553e+04 -1.25790e+05 3.12861e+04 -9.45040e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 3.12490e+01 1.94084e-04 DD step 10957999 load imb.: force 19.6% Step Time Lambda 10958000 219160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14500e+03 1.23289e+04 2.37181e+01 6.84289e+01 -9.11207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47635e+04 -1.53259e+04 -1.25644e+05 3.14349e+04 -9.42092e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 -2.52230e+01 1.99718e-04 DD step 10958499 load imb.: force 18.8% Step Time Lambda 10958500 219170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18904e+03 1.23954e+04 2.47213e+01 5.92710e+01 -9.09649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57496e+04 -1.53854e+04 -1.26431e+05 3.16840e+04 -9.47475e+04 Temperature Pressure (bar) Constr. rmsd 3.03073e+02 -1.30099e+01 2.03748e-04 DD step 10958999 load imb.: force 19.4% Step Time Lambda 10959000 219180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05197e+03 1.23785e+04 3.47278e+01 5.67544e+01 -9.07551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47975e+04 -1.53365e+04 -1.25367e+05 3.14811e+04 -9.38860e+04 Temperature Pressure (bar) Constr. rmsd 3.01132e+02 -8.78623e+00 2.01727e-04 DD step 10959499 load imb.: force 19.5% Step Time Lambda 10959500 219190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12253e+03 1.22241e+04 3.63569e+01 6.78622e+01 -9.07612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50169e+04 -1.52616e+04 -1.25589e+05 3.15668e+04 -9.40220e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 7.24496e+01 1.93863e-04 DD step 10959999 load imb.: force 19.3% Step Time Lambda 10960000 219200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93357e+03 1.23091e+04 3.43077e+01 6.19049e+01 -9.07989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49248e+04 -1.52206e+04 -1.25605e+05 3.12549e+04 -9.43505e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 5.44549e+01 1.86333e-04 DD step 10960499 load imb.: force 19.9% Step Time Lambda 10960500 219210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12095e+03 1.24565e+04 2.57596e+01 6.96481e+01 -9.13017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56289e+04 -1.53766e+04 -1.26634e+05 3.08665e+04 -9.57680e+04 Temperature Pressure (bar) Constr. rmsd 2.95253e+02 -2.99618e+01 1.95517e-04 DD step 10960999 load imb.: force 16.9% Step Time Lambda 10961000 219220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15604e+03 1.22398e+04 5.57868e+01 7.04762e+01 -9.15714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50717e+04 -1.53693e+04 -1.26490e+05 3.14345e+04 -9.50558e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 -8.04709e+01 2.05467e-04 DD step 10961499 load imb.: force 20.0% Step Time Lambda 10961500 219230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21141e+03 1.20304e+04 2.74123e+01 7.68150e+01 -9.09830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46793e+04 -1.51060e+04 -1.25422e+05 3.14030e+04 -9.40193e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 -3.82961e+01 1.94904e-04 DD step 10961999 load imb.: force 18.8% Step Time Lambda 10962000 219240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99701e+03 1.22692e+04 4.09071e+01 6.08371e+01 -9.09684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53355e+04 -1.52398e+04 -1.26176e+05 3.11815e+04 -9.49943e+04 Temperature Pressure (bar) Constr. rmsd 2.98266e+02 1.61230e+01 1.92242e-04 DD step 10962499 load imb.: force 17.1% Step Time Lambda 10962500 219250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96819e+03 1.25039e+04 3.18619e+01 8.84219e+01 -9.09460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53556e+04 -1.54435e+04 -1.26153e+05 3.13166e+04 -9.48362e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 7.02934e+01 1.86881e-04 DD step 10962999 load imb.: force 19.0% Step Time Lambda 10963000 219260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12553e+03 1.22705e+04 2.54723e+01 7.23090e+01 -9.07273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51670e+04 -1.52641e+04 -1.25665e+05 3.15369e+04 -9.41277e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 3.84503e+01 2.03771e-04 DD step 10963499 load imb.: force 18.6% Step Time Lambda 10963500 219270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10559e+03 1.22635e+04 2.23599e+01 5.03545e+01 -9.11260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49968e+04 -1.52829e+04 -1.25964e+05 3.11248e+04 -9.48391e+04 Temperature Pressure (bar) Constr. rmsd 2.97724e+02 -1.07262e+02 1.97425e-04 DD step 10963999 load imb.: force 19.8% Step Time Lambda 10964000 219280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04920e+03 1.23634e+04 3.66758e+01 4.75553e+01 -9.09290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52609e+04 -1.54594e+04 -1.26153e+05 3.14375e+04 -9.47151e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 1.73788e+01 1.97766e-04 DD step 10964499 load imb.: force 19.2% Step Time Lambda 10964500 219290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91813e+03 1.22643e+04 4.21711e+01 8.06030e+01 -9.13422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48725e+04 -1.51697e+04 -1.26079e+05 3.09137e+04 -9.51655e+04 Temperature Pressure (bar) Constr. rmsd 2.95704e+02 -5.48843e+01 1.95359e-04 DD step 10964999 load imb.: force 19.2% Step Time Lambda 10965000 219300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07950e+03 1.22758e+04 3.68863e+01 5.71902e+01 -9.09644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49532e+04 -1.52334e+04 -1.25702e+05 3.14544e+04 -9.42472e+04 Temperature Pressure (bar) Constr. rmsd 3.00877e+02 -1.43864e+01 1.99457e-04 DD step 10965499 load imb.: force 18.6% Step Time Lambda 10965500 219310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90428e+03 1.22588e+04 2.32350e+01 8.35335e+01 -9.14657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43223e+04 -1.52149e+04 -1.25733e+05 3.17297e+04 -9.40034e+04 Temperature Pressure (bar) Constr. rmsd 3.03510e+02 -6.61687e+01 2.00375e-04 DD step 10965999 load imb.: force 18.6% Step Time Lambda 10966000 219320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05217e+03 1.22452e+04 3.13546e+01 9.90987e+01 -9.13920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47393e+04 -1.52025e+04 -1.25906e+05 3.11206e+04 -9.47854e+04 Temperature Pressure (bar) Constr. rmsd 2.97684e+02 1.66846e+01 1.88041e-04 DD step 10966499 load imb.: force 17.0% Step Time Lambda 10966500 219330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84333e+03 1.24442e+04 3.44293e+01 7.41008e+01 -9.17069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47468e+04 -1.52400e+04 -1.26298e+05 3.18833e+04 -9.44144e+04 Temperature Pressure (bar) Constr. rmsd 3.04979e+02 2.92932e+01 2.04399e-04 DD step 10966999 load imb.: force 22.7% Step Time Lambda 10967000 219340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08664e+03 1.22366e+04 2.51152e+01 6.03769e+01 -9.10267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47313e+04 -1.51858e+04 -1.25535e+05 3.11292e+04 -9.44059e+04 Temperature Pressure (bar) Constr. rmsd 2.97766e+02 5.38617e+01 1.81023e-04 DD step 10967499 load imb.: force 19.6% Step Time Lambda 10967500 219350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97598e+03 1.20869e+04 4.55756e+01 5.11826e+01 -9.06528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44053e+04 -1.50668e+04 -1.24965e+05 3.10401e+04 -9.39252e+04 Temperature Pressure (bar) Constr. rmsd 2.96913e+02 4.81599e+00 2.04493e-04 DD step 10967999 load imb.: force 18.6% Step Time Lambda 10968000 219360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05843e+03 1.20448e+04 2.33466e+01 6.67598e+01 -9.09086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50073e+04 -1.51236e+04 -1.25846e+05 3.15318e+04 -9.43143e+04 Temperature Pressure (bar) Constr. rmsd 3.01617e+02 2.96929e+01 2.01175e-04 DD step 10968499 load imb.: force 18.1% Step Time Lambda 10968500 219370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96368e+03 1.20996e+04 5.82751e+01 4.36731e+01 -9.08130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48123e+04 -1.52383e+04 -1.25698e+05 3.13345e+04 -9.43639e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 -9.10462e+01 1.82911e-04 DD step 10968999 load imb.: force 18.8% Step Time Lambda 10969000 219380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30174e+03 1.24563e+04 4.83266e+01 4.82828e+01 -9.16349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52810e+04 -1.53681e+04 -1.26429e+05 3.15331e+04 -9.48961e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 -1.82767e+01 1.97116e-04 DD step 10969499 load imb.: force 16.0% Step Time Lambda 10969500 219390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17427e+03 1.21918e+04 4.23688e+01 6.47691e+01 -9.09412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50783e+04 -1.52393e+04 -1.25786e+05 3.14458e+04 -9.43398e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 1.92699e+00 1.93193e-04 DD step 10969999 load imb.: force 17.1% Step Time Lambda 10970000 219400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99808e+03 1.22044e+04 2.73878e+01 8.51208e+01 -9.15723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41060e+04 -1.51489e+04 -1.25512e+05 3.09875e+04 -9.45247e+04 Temperature Pressure (bar) Constr. rmsd 2.96411e+02 -4.94176e+01 1.93170e-04 DD step 10970499 load imb.: force 18.3% Step Time Lambda 10970500 219410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08679e+03 1.20658e+04 3.48813e+01 3.89875e+01 -9.14950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46196e+04 -1.52583e+04 -1.26147e+05 3.14473e+04 -9.46992e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 -5.74200e+01 1.99763e-04 DD step 10970999 load imb.: force 19.9% Step Time Lambda 10971000 219420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16480e+03 1.22694e+04 3.73144e+01 6.95662e+01 -9.16200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50579e+04 -1.53172e+04 -1.26454e+05 3.16418e+04 -9.48122e+04 Temperature Pressure (bar) Constr. rmsd 3.02669e+02 -7.25455e+01 1.96011e-04 DD step 10971499 load imb.: force 18.3% Step Time Lambda 10971500 219430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04473e+03 1.22630e+04 3.34878e+01 7.63870e+01 -9.10405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47245e+04 -1.53117e+04 -1.25659e+05 3.11737e+04 -9.44855e+04 Temperature Pressure (bar) Constr. rmsd 2.98191e+02 -1.46990e+01 1.94671e-04 DD step 10971999 load imb.: force 20.2% Step Time Lambda 10972000 219440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25669e+03 1.23740e+04 3.02405e+01 5.98379e+01 -9.13666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50674e+04 -1.54584e+04 -1.26171e+05 3.13484e+04 -9.48231e+04 Temperature Pressure (bar) Constr. rmsd 2.99862e+02 -5.35377e+01 1.81367e-04 DD step 10972499 load imb.: force 19.2% Step Time Lambda 10972500 219450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97882e+03 1.21591e+04 3.35583e+01 7.40309e+01 -9.11871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44332e+04 -1.51610e+04 -1.25536e+05 3.13980e+04 -9.41377e+04 Temperature Pressure (bar) Constr. rmsd 3.00338e+02 3.68810e+00 1.91914e-04 DD step 10972999 load imb.: force 20.1% Step Time Lambda 10973000 219460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14368e+03 1.20302e+04 3.10767e+01 6.03006e+01 -9.13191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42879e+04 -1.52438e+04 -1.25586e+05 3.13417e+04 -9.42439e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 2.06192e+01 1.96290e-04 DD step 10973499 load imb.: force 24.4% Step Time Lambda 10973500 219470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12643e+03 1.23423e+04 2.89351e+01 8.67792e+01 -9.12203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52188e+04 -1.54240e+04 -1.26279e+05 3.09001e+04 -9.53784e+04 Temperature Pressure (bar) Constr. rmsd 2.95575e+02 8.54750e+01 1.90436e-04 DD step 10973999 load imb.: force 17.6% Step Time Lambda 10974000 219480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99944e+03 1.23104e+04 2.25134e+01 5.01025e+01 -9.10452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49760e+04 -1.53191e+04 -1.25958e+05 3.19345e+04 -9.40233e+04 Temperature Pressure (bar) Constr. rmsd 3.05469e+02 8.76626e+01 1.98102e-04 DD step 10974499 load imb.: force 19.5% Step Time Lambda 10974500 219490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25284e+03 1.23945e+04 5.10285e+01 6.90169e+01 -9.09443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54009e+04 -1.54537e+04 -1.26031e+05 3.12556e+04 -9.47759e+04 Temperature Pressure (bar) Constr. rmsd 2.98975e+02 -8.30695e+01 1.93436e-04 DD step 10974999 load imb.: force 20.3% Step Time Lambda 10975000 219500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10112e+03 1.21232e+04 5.45710e+01 6.69372e+01 -9.05688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44362e+04 -1.52378e+04 -1.24897e+05 3.12967e+04 -9.36002e+04 Temperature Pressure (bar) Constr. rmsd 2.99368e+02 -9.97678e+01 2.00115e-04 DD step 10975499 load imb.: force 18.0% Step Time Lambda 10975500 219510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25950e+03 1.21020e+04 2.31138e+01 5.80114e+01 -9.08525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45985e+04 -1.51448e+04 -1.25153e+05 3.18870e+04 -9.32661e+04 Temperature Pressure (bar) Constr. rmsd 3.05014e+02 1.73399e+02 2.17003e-04 DD step 10975999 load imb.: force 21.2% Step Time Lambda 10976000 219520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93996e+03 1.21192e+04 3.03334e+01 4.68390e+01 -9.08447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46637e+04 -1.52560e+04 -1.25628e+05 3.12716e+04 -9.43565e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 2.98932e+01 1.94448e-04 DD step 10976499 load imb.: force 19.7% Step Time Lambda 10976500 219530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04508e+03 1.22103e+04 3.60917e+01 7.87515e+01 -9.13060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48435e+04 -1.52937e+04 -1.26073e+05 3.12225e+04 -9.48505e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 -5.46576e+01 1.91757e-04 DD step 10976999 load imb.: force 18.8% Step Time Lambda 10977000 219540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04303e+03 1.21266e+04 4.09923e+01 5.79288e+01 -9.07297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52023e+04 -1.52508e+04 -1.25914e+05 3.11924e+04 -9.47219e+04 Temperature Pressure (bar) Constr. rmsd 2.98370e+02 4.48901e+01 1.98581e-04 DD step 10977499 load imb.: force 18.0% Step Time Lambda 10977500 219550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01529e+03 1.23246e+04 3.82062e+01 5.95319e+01 -9.11187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52016e+04 -1.52164e+04 -1.26099e+05 3.13299e+04 -9.47691e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 2.74982e+01 2.00870e-04 DD step 10977999 load imb.: force 18.8% Step Time Lambda 10978000 219560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02213e+03 1.23125e+04 2.09923e+01 5.29710e+01 -9.12401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50944e+04 -1.53721e+04 -1.26298e+05 3.16766e+04 -9.46214e+04 Temperature Pressure (bar) Constr. rmsd 3.03002e+02 1.09551e+01 1.92254e-04 DD step 10978499 load imb.: force 19.8% Step Time Lambda 10978500 219570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01850e+03 1.22194e+04 3.05180e+01 5.92618e+01 -9.08773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52096e+04 -1.52688e+04 -1.26028e+05 3.15782e+04 -9.44499e+04 Temperature Pressure (bar) Constr. rmsd 3.02061e+02 1.16783e+01 1.94997e-04 DD step 10978999 load imb.: force 19.7% Step Time Lambda 10979000 219580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01247e+03 1.24558e+04 4.10129e+01 6.86719e+01 -9.09321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50283e+04 -1.53705e+04 -1.25753e+05 3.13729e+04 -9.43801e+04 Temperature Pressure (bar) Constr. rmsd 3.00097e+02 1.53082e+01 2.05442e-04 DD step 10979499 load imb.: force 17.5% Step Time Lambda 10979500 219590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98265e+03 1.21012e+04 3.22943e+01 6.92404e+01 -9.11019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47458e+04 -1.53164e+04 -1.25979e+05 3.14368e+04 -9.45421e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 3.48074e+01 1.96804e-04 DD step 10979999 load imb.: force 17.7% Step Time Lambda 10980000 219600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14078e+03 1.21485e+04 3.82015e+01 7.45636e+01 -9.17529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50699e+04 -1.52894e+04 -1.26710e+05 3.14536e+04 -9.52566e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 6.07828e+01 1.92550e-04 DD step 10980499 load imb.: force 18.1% Step Time Lambda 10980500 219610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06452e+03 1.22199e+04 3.43815e+01 4.09798e+01 -9.11987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44965e+04 -1.52694e+04 -1.25605e+05 3.08051e+04 -9.47997e+04 Temperature Pressure (bar) Constr. rmsd 2.94666e+02 -4.53934e+01 1.88487e-04 DD step 10980999 load imb.: force 21.5% Step Time Lambda 10981000 219620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14078e+03 1.20522e+04 2.55849e+01 5.20727e+01 -9.17064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50964e+04 -1.52280e+04 -1.26760e+05 3.16547e+04 -9.51055e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 8.47691e+01 1.91898e-04 DD step 10981499 load imb.: force 19.2% Step Time Lambda 10981500 219630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99281e+03 1.23393e+04 3.58891e+01 6.60321e+01 -9.12505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47816e+04 -1.53537e+04 -1.25952e+05 3.10431e+04 -9.49088e+04 Temperature Pressure (bar) Constr. rmsd 2.96942e+02 -8.16597e+01 1.85639e-04 DD step 10981999 load imb.: force 18.5% Step Time Lambda 10982000 219640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11134e+03 1.25300e+04 3.98089e+01 6.13990e+01 -9.14317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49520e+04 -1.54093e+04 -1.26050e+05 3.10778e+04 -9.49725e+04 Temperature Pressure (bar) Constr. rmsd 2.97275e+02 -6.82407e+01 1.99114e-04 DD step 10982499 load imb.: force 19.0% Step Time Lambda 10982500 219650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09934e+03 1.23358e+04 2.57556e+01 7.77079e+01 -9.13709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44684e+04 -1.52388e+04 -1.25540e+05 3.14430e+04 -9.40966e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 -7.05284e+01 1.89463e-04 DD step 10982999 load imb.: force 17.9% Step Time Lambda 10983000 219660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06283e+03 1.21922e+04 3.97838e+01 5.58716e+01 -9.10372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49247e+04 -1.53537e+04 -1.25965e+05 3.14609e+04 -9.45041e+04 Temperature Pressure (bar) Constr. rmsd 3.00938e+02 -3.35951e+01 1.87942e-04 DD step 10983499 load imb.: force 19.6% Step Time Lambda 10983500 219670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98366e+03 1.21689e+04 3.36913e+01 5.90207e+01 -9.04804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50460e+04 -1.53126e+04 -1.25594e+05 3.14554e+04 -9.41382e+04 Temperature Pressure (bar) Constr. rmsd 3.00886e+02 -5.03335e+01 2.06012e-04 DD step 10983999 load imb.: force 16.7% Step Time Lambda 10984000 219680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09998e+03 1.21980e+04 2.18646e+01 7.55845e+01 -9.11804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43075e+04 -1.51818e+04 -1.25274e+05 3.13725e+04 -9.39019e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 -3.18587e+01 1.90096e-04 DD step 10984499 load imb.: force 20.6% Step Time Lambda 10984500 219690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03726e+03 1.21963e+04 3.13713e+01 6.60284e+01 -9.05570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50852e+04 -1.52477e+04 -1.25559e+05 3.14366e+04 -9.41224e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 6.27817e+01 1.97441e-04 DD step 10984999 load imb.: force 18.0% Step Time Lambda 10985000 219700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06328e+03 1.23653e+04 4.05351e+01 6.53127e+01 -9.15722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48005e+04 -1.52929e+04 -1.26131e+05 3.13130e+04 -9.48182e+04 Temperature Pressure (bar) Constr. rmsd 2.99524e+02 -1.72755e+01 1.95759e-04 DD step 10985499 load imb.: force 20.3% Step Time Lambda 10985500 219710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19419e+03 1.21859e+04 3.29552e+01 9.08616e+01 -9.12212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48518e+04 -1.53534e+04 -1.25922e+05 3.16204e+04 -9.43020e+04 Temperature Pressure (bar) Constr. rmsd 3.02465e+02 -4.89347e+01 1.99810e-04 DD step 10985999 load imb.: force 19.1% Step Time Lambda 10986000 219720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19340e+03 1.21500e+04 3.32608e+01 8.26721e+01 -9.11128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50157e+04 -1.52260e+04 -1.25895e+05 3.16340e+04 -9.42612e+04 Temperature Pressure (bar) Constr. rmsd 3.02595e+02 2.16901e+01 1.99000e-04 DD step 10986499 load imb.: force 18.6% Step Time Lambda 10986500 219730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12644e+03 1.20725e+04 3.21476e+01 6.27519e+01 -9.14505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43230e+04 -1.51452e+04 -1.25625e+05 3.11116e+04 -9.45132e+04 Temperature Pressure (bar) Constr. rmsd 2.97598e+02 -1.18900e+01 1.94382e-04 DD step 10986999 load imb.: force 21.8% Step Time Lambda 10987000 219740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28473e+03 1.20121e+04 2.74763e+01 6.12169e+01 -9.13431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42863e+04 -1.53073e+04 -1.25551e+05 3.13772e+04 -9.41740e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 6.72529e+01 1.92128e-04 DD step 10987499 load imb.: force 20.1% Step Time Lambda 10987500 219750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85940e+03 1.22494e+04 2.01142e+01 5.80524e+01 -9.12197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43369e+04 -1.52237e+04 -1.25593e+05 3.14724e+04 -9.41210e+04 Temperature Pressure (bar) Constr. rmsd 3.01048e+02 1.08398e+01 1.96095e-04 DD step 10987999 load imb.: force 22.1% Step Time Lambda 10988000 219760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06876e+03 1.24781e+04 3.63724e+01 5.98293e+01 -9.12330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51780e+04 -1.53773e+04 -1.26145e+05 3.12755e+04 -9.48697e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 -1.08243e+02 1.95503e-04 DD step 10988499 load imb.: force 16.2% Step Time Lambda 10988500 219770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09282e+03 1.23472e+04 3.91720e+01 5.92862e+01 -9.11592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45287e+04 -1.52236e+04 -1.25373e+05 3.13172e+04 -9.40558e+04 Temperature Pressure (bar) Constr. rmsd 2.99564e+02 -2.30971e+01 1.93781e-04 DD step 10988999 load imb.: force 17.9% Step Time Lambda 10989000 219780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99292e+03 1.21294e+04 3.53797e+01 5.55964e+01 -9.11513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48309e+04 -1.51127e+04 -1.25882e+05 3.11619e+04 -9.47198e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 4.67710e+01 1.93046e-04 DD step 10989499 load imb.: force 16.6% Step Time Lambda 10989500 219790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85867e+03 1.22477e+04 3.12847e+01 6.25468e+01 -9.06988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54347e+04 -1.52451e+04 -1.26178e+05 3.15722e+04 -9.46062e+04 Temperature Pressure (bar) Constr. rmsd 3.02003e+02 3.61722e+01 1.85316e-04 DD step 10989999 load imb.: force 19.4% Step Time Lambda 10990000 219800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90851e+03 1.21931e+04 3.11310e+01 7.20305e+01 -9.15522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46815e+04 -1.50703e+04 -1.26099e+05 3.11969e+04 -9.49024e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 1.93406e+01 1.95028e-04 DD step 10990499 load imb.: force 19.1% Step Time Lambda 10990500 219810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04211e+03 1.21806e+04 2.60059e+01 5.53918e+01 -9.10354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43276e+04 -1.51152e+04 -1.25174e+05 3.09956e+04 -9.41786e+04 Temperature Pressure (bar) Constr. rmsd 2.96488e+02 -2.88546e+01 1.90819e-04 DD step 10990999 load imb.: force 20.5% Step Time Lambda 10991000 219820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32008e+03 1.19511e+04 2.66229e+01 7.11691e+01 -9.16232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49044e+04 -1.52730e+04 -1.26432e+05 3.12495e+04 -9.51822e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 1.06998e+01 1.89748e-04 DD step 10991499 load imb.: force 19.2% Step Time Lambda 10991500 219830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04295e+03 1.22633e+04 2.50921e+01 7.97741e+01 -9.04134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48959e+04 -1.52488e+04 -1.25147e+05 3.11389e+04 -9.40080e+04 Temperature Pressure (bar) Constr. rmsd 2.97859e+02 2.34575e+01 2.01823e-04 DD step 10991999 load imb.: force 18.8% Step Time Lambda 10992000 219840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89101e+03 1.24129e+04 4.05040e+01 9.11927e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51948e+04 -1.52119e+04 -1.26228e+05 3.14570e+04 -9.47712e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 -1.33686e+01 1.85863e-04 DD step 10992499 load imb.: force 21.9% Step Time Lambda 10992500 219850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87996e+03 1.20338e+04 2.43701e+01 4.78142e+01 -9.12644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41526e+04 -1.50464e+04 -1.25477e+05 3.14789e+04 -9.39984e+04 Temperature Pressure (bar) Constr. rmsd 3.01111e+02 -2.52154e+01 1.96222e-04 DD step 10992999 load imb.: force 20.1% Step Time Lambda 10993000 219860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96179e+03 1.24728e+04 2.83414e+01 6.66850e+01 -9.15731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50806e+04 -1.53833e+04 -1.26507e+05 3.14696e+04 -9.50378e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 3.12798e+01 2.01559e-04 DD step 10993499 load imb.: force 19.6% Step Time Lambda 10993500 219870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91099e+03 1.21251e+04 2.05081e+01 6.00589e+01 -9.11458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.51072e+04 -1.25593e+05 3.14351e+04 -9.41574e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 -1.91958e+01 1.98784e-04 DD step 10993999 load imb.: force 22.4% Step Time Lambda 10994000 219880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01401e+03 1.22027e+04 3.61977e+01 5.19824e+01 -9.14978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50123e+04 -1.53577e+04 -1.26563e+05 3.09995e+04 -9.55635e+04 Temperature Pressure (bar) Constr. rmsd 2.96525e+02 -2.04262e+00 1.95196e-04 DD step 10994499 load imb.: force 17.4% Step Time Lambda 10994500 219890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07070e+03 1.24443e+04 3.24496e+01 5.56800e+01 -9.15643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50339e+04 -1.53295e+04 -1.26325e+05 3.18915e+04 -9.44331e+04 Temperature Pressure (bar) Constr. rmsd 3.05058e+02 -3.23611e+01 2.09609e-04 DD step 10994999 load imb.: force 18.5% Step Time Lambda 10995000 219900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83438e+03 1.19901e+04 3.61922e+01 4.15833e+01 -9.08711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44254e+04 -1.50617e+04 -1.25456e+05 3.12667e+04 -9.41891e+04 Temperature Pressure (bar) Constr. rmsd 2.99081e+02 1.67175e+00 1.90795e-04 DD step 10995499 load imb.: force 18.7% Step Time Lambda 10995500 219910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01083e+03 1.20005e+04 3.72880e+01 6.60260e+01 -9.12080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43509e+04 -1.50634e+04 -1.25508e+05 3.13197e+04 -9.41879e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 6.45397e+00 1.89175e-04 DD step 10995999 load imb.: force 16.6% Step Time Lambda 10996000 219920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93242e+03 1.22916e+04 1.68891e+01 4.18284e+01 -9.12097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50280e+04 -1.50551e+04 -1.26010e+05 3.12140e+04 -9.47960e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 -1.30887e+00 1.90962e-04 DD step 10996499 load imb.: force 19.5% Step Time Lambda 10996500 219930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98637e+03 1.21597e+04 2.22574e+01 7.04098e+01 -9.11418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50234e+04 -1.51992e+04 -1.26126e+05 3.12607e+04 -9.48650e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 5.54620e+00 1.92792e-04 DD step 10996999 load imb.: force 17.5% Step Time Lambda 10997000 219940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03275e+03 1.20992e+04 2.26049e+01 5.07964e+01 -9.14834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48596e+04 -1.52277e+04 -1.26365e+05 3.14870e+04 -9.48783e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 7.82472e+01 1.96328e-04 DD step 10997499 load imb.: force 17.0% Step Time Lambda 10997500 219950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94472e+03 1.23989e+04 2.19062e+01 6.17979e+01 -9.07609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57697e+04 -1.53172e+04 -1.26421e+05 3.15267e+04 -9.48938e+04 Temperature Pressure (bar) Constr. rmsd 3.01568e+02 4.96994e+01 1.93614e-04 DD step 10997999 load imb.: force 19.2% Step Time Lambda 10998000 219960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85186e+03 1.22915e+04 2.18928e+01 7.38307e+01 -9.19442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45657e+04 -1.52944e+04 -1.26565e+05 3.13535e+04 -9.52117e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 1.87264e+01 2.00415e-04 DD step 10998499 load imb.: force 20.0% Step Time Lambda 10998500 219970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01474e+03 1.22994e+04 2.48096e+01 8.42040e+01 -9.15423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46018e+04 -1.52591e+04 -1.25980e+05 3.11523e+04 -9.48277e+04 Temperature Pressure (bar) Constr. rmsd 2.97987e+02 -6.33593e+01 2.00580e-04 DD step 10998999 load imb.: force 21.6% Step Time Lambda 10999000 219980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21057e+03 1.21269e+04 2.21621e+01 5.65954e+01 -9.13920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42775e+04 -1.53229e+04 -1.25576e+05 3.17553e+04 -9.38208e+04 Temperature Pressure (bar) Constr. rmsd 3.03755e+02 1.57985e+01 1.90283e-04 DD step 10999499 load imb.: force 19.8% Step Time Lambda 10999500 219990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09645e+03 1.21389e+04 1.61014e+01 6.43480e+01 -9.15949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48247e+04 -1.52539e+04 -1.26358e+05 3.10505e+04 -9.53073e+04 Temperature Pressure (bar) Constr. rmsd 2.97013e+02 3.14738e+01 1.96391e-04 DD step 10999999 load imb.: force 15.2% Step Time Lambda 11000000 220000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11675e+03 1.20061e+04 9.58537e+00 5.82162e+01 -9.08295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48023e+04 -1.51961e+04 -1.25637e+05 3.14832e+04 -9.41539e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 -7.57668e+01 2.08574e-04 DD step 11000499 load imb.: force 15.8% Step Time Lambda 11000500 220010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95000e+03 1.24362e+04 3.15527e+01 7.72921e+01 -9.07859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52034e+04 -1.52691e+04 -1.25763e+05 3.12697e+04 -9.44937e+04 Temperature Pressure (bar) Constr. rmsd 2.99109e+02 1.66913e+01 1.88211e-04 DD step 11000999 load imb.: force 21.2% Step Time Lambda 11001000 220020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06004e+03 1.20402e+04 4.23741e+01 6.85731e+01 -9.12165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43914e+04 -1.49818e+04 -1.25378e+05 3.12989e+04 -9.40796e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 6.77933e+00 2.07504e-04 DD step 11001499 load imb.: force 17.5% Step Time Lambda 11001500 220030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05937e+03 1.22093e+04 3.64838e+01 6.18787e+01 -9.15191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48231e+04 -1.52696e+04 -1.26245e+05 3.13111e+04 -9.49337e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 -1.11580e+02 1.93771e-04 DD step 11001999 load imb.: force 21.3% Step Time Lambda 11002000 220040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95648e+03 1.20006e+04 2.26848e+01 4.84425e+01 -9.12787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43990e+04 -1.50714e+04 -1.25721e+05 3.14948e+04 -9.42260e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 8.78343e+01 2.12872e-04 DD step 11002499 load imb.: force 19.4% Step Time Lambda 11002500 220050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00694e+03 1.23028e+04 2.63310e+01 6.16708e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46451e+04 -1.51843e+04 -1.25716e+05 3.10015e+04 -9.47146e+04 Temperature Pressure (bar) Constr. rmsd 2.96544e+02 1.50635e+00 1.94252e-04 DD step 11002999 load imb.: force 21.0% Step Time Lambda 11003000 220060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09079e+03 1.24590e+04 2.70198e+01 6.75990e+01 -9.11676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51853e+04 -1.53488e+04 -1.26057e+05 3.18555e+04 -9.42018e+04 Temperature Pressure (bar) Constr. rmsd 3.04713e+02 4.29095e+01 2.04259e-04 DD step 11003499 load imb.: force 16.7% Step Time Lambda 11003500 220070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13930e+03 1.19275e+04 2.92854e+01 5.57007e+01 -9.07981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45300e+04 -1.52136e+04 -1.25390e+05 3.13355e+04 -9.40545e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 -6.19857e+01 1.94058e-04 DD step 11003999 load imb.: force 19.8% Step Time Lambda 11004000 220080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15811e+03 1.20903e+04 2.97944e+01 5.64674e+01 -9.15416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48742e+04 -1.52807e+04 -1.26362e+05 3.13685e+04 -9.49932e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 -1.04130e+01 1.89990e-04 DD step 11004499 load imb.: force 19.3% Step Time Lambda 11004500 220090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13298e+03 1.23585e+04 2.20569e+01 5.34775e+01 -9.15131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50648e+04 -1.54452e+04 -1.26456e+05 3.13655e+04 -9.50907e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 -1.93063e+01 2.13360e-04 DD step 11004999 load imb.: force 24.0% Step Time Lambda 11005000 220100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04027e+03 1.22898e+04 2.65342e+01 7.39335e+01 -9.18487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47914e+04 -1.53360e+04 -1.26546e+05 3.15064e+04 -9.50391e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 1.01907e+01 1.98931e-04 DD step 11005499 load imb.: force 18.7% Step Time Lambda 11005500 220110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92464e+03 1.24467e+04 2.68449e+01 5.76661e+01 -9.13188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55031e+04 -1.53224e+04 -1.26688e+05 3.13671e+04 -9.53214e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 9.48733e+01 2.04013e-04 DD step 11005999 load imb.: force 16.6% Step Time Lambda 11006000 220120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98493e+03 1.20540e+04 2.95813e+01 5.87917e+01 -9.13268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45715e+04 -1.50968e+04 -1.25868e+05 3.11653e+04 -9.47024e+04 Temperature Pressure (bar) Constr. rmsd 2.98112e+02 -5.64757e+00 1.88882e-04 DD step 11006499 load imb.: force 18.7% Step Time Lambda 11006500 220130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16478e+03 1.22009e+04 1.93292e+01 5.49645e+01 -9.11308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50400e+04 -1.54494e+04 -1.26180e+05 3.14405e+04 -9.47397e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -1.14782e+02 1.97306e-04 DD step 11006999 load imb.: force 19.7% Step Time Lambda 11007000 220140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19440e+03 1.23159e+04 2.77150e+01 5.93045e+01 -9.16352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.53377e+04 -1.25791e+05 3.15998e+04 -9.41914e+04 Temperature Pressure (bar) Constr. rmsd 3.02267e+02 -5.24944e+00 1.96598e-04 DD step 11007499 load imb.: force 19.9% Step Time Lambda 11007500 220150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12190e+03 1.21588e+04 3.77146e+01 5.50799e+01 -9.13473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46205e+04 -1.51477e+04 -1.25742e+05 3.11934e+04 -9.45486e+04 Temperature Pressure (bar) Constr. rmsd 2.98380e+02 2.04693e+01 1.92928e-04 DD step 11007999 load imb.: force 18.4% Step Time Lambda 11008000 220160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15278e+03 1.22556e+04 1.70839e+01 6.64706e+01 -9.15608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55384e+04 -1.53242e+04 -1.26931e+05 3.08351e+04 -9.60964e+04 Temperature Pressure (bar) Constr. rmsd 2.94952e+02 -2.46794e+01 1.94359e-04 DD step 11008499 load imb.: force 21.9% Step Time Lambda 11008500 220170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16900e+03 1.21914e+04 2.44769e+01 5.26163e+01 -9.14186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47716e+04 -1.52039e+04 -1.25957e+05 3.09445e+04 -9.50122e+04 Temperature Pressure (bar) Constr. rmsd 2.95999e+02 1.04414e+01 1.99589e-04 DD step 11008999 load imb.: force 17.4% Step Time Lambda 11009000 220180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21598e+03 1.21055e+04 2.12362e+01 5.05826e+01 -9.10837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43219e+04 -1.51129e+04 -1.25125e+05 3.10233e+04 -9.41019e+04 Temperature Pressure (bar) Constr. rmsd 2.96753e+02 -4.01998e+01 2.02782e-04 DD step 11009499 load imb.: force 17.4% Step Time Lambda 11009500 220190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28059e+03 1.19590e+04 2.30466e+01 3.21753e+01 -9.12320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40660e+04 -1.52081e+04 -1.25211e+05 3.19101e+04 -9.33011e+04 Temperature Pressure (bar) Constr. rmsd 3.05236e+02 5.04871e+00 1.93334e-04 DD step 11009999 load imb.: force 17.7% Step Time Lambda 11010000 220200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11275e+03 1.23663e+04 4.97739e+01 4.67923e+01 -9.15542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49500e+04 -1.53529e+04 -1.26281e+05 3.14086e+04 -9.48728e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 -6.85468e+01 1.98403e-04 DD step 11010499 load imb.: force 19.6% Step Time Lambda 11010500 220210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10184e+03 1.20378e+04 2.27996e+01 8.98413e+01 -9.13468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44334e+04 -1.51375e+04 -1.25666e+05 3.14090e+04 -9.42566e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 -8.59710e+01 1.99313e-04 DD step 11010999 load imb.: force 21.8% Step Time Lambda 11011000 220220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12504e+03 1.21008e+04 2.69862e+01 7.98903e+01 -9.13075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43790e+04 -1.53752e+04 -1.25729e+05 3.12874e+04 -9.44415e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 -2.23375e+01 2.04103e-04 DD step 11011499 load imb.: force 17.0% Step Time Lambda 11011500 220230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06051e+03 1.22065e+04 2.83931e+01 5.90889e+01 -9.11834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52238e+04 -1.51203e+04 -1.26173e+05 3.11595e+04 -9.50135e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 2.91671e+01 1.96779e-04 DD step 11011999 load imb.: force 17.3% Step Time Lambda 11012000 220240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02845e+03 1.21036e+04 2.26921e+01 7.80525e+01 -9.13725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46085e+04 -1.52150e+04 -1.25963e+05 3.13639e+04 -9.45993e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 -2.78158e+01 1.96783e-04 DD step 11012499 load imb.: force 17.5% Step Time Lambda 11012500 220250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98939e+03 1.21734e+04 2.52344e+01 7.83388e+01 -9.10073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48824e+04 -1.52837e+04 -1.25907e+05 3.17732e+04 -9.41338e+04 Temperature Pressure (bar) Constr. rmsd 3.03927e+02 8.25818e+01 1.97472e-04 DD step 11012999 load imb.: force 21.9% Step Time Lambda 11013000 220260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98673e+03 1.23638e+04 2.89810e+01 5.08873e+01 -9.07032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50492e+04 -1.52421e+04 -1.25564e+05 3.12924e+04 -9.42717e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 2.69029e+01 1.99014e-04 DD step 11013499 load imb.: force 23.4% Step Time Lambda 11013500 220270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15004e+03 1.22856e+04 2.05258e+01 7.54286e+01 -9.14313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53273e+04 -1.52552e+04 -1.26482e+05 3.08219e+04 -9.56603e+04 Temperature Pressure (bar) Constr. rmsd 2.94826e+02 2.84256e+01 1.82841e-04 DD step 11013999 load imb.: force 17.6% Step Time Lambda 11014000 220280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21836e+03 1.22620e+04 4.05616e+01 5.26636e+01 -9.13765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48773e+04 -1.53713e+04 -1.26051e+05 3.16635e+04 -9.43879e+04 Temperature Pressure (bar) Constr. rmsd 3.02877e+02 -4.41415e+01 2.00654e-04 DD step 11014499 load imb.: force 19.1% Step Time Lambda 11014500 220290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10708e+03 1.21594e+04 4.36091e+01 6.74394e+01 -9.13951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45012e+04 -1.51113e+04 -1.25630e+05 3.12451e+04 -9.43850e+04 Temperature Pressure (bar) Constr. rmsd 2.98874e+02 4.13247e+01 1.92861e-04 DD step 11014999 load imb.: force 20.1% Step Time Lambda 11015000 220300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07446e+03 1.19864e+04 4.06088e+01 7.18235e+01 -9.20925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46924e+04 -1.51704e+04 -1.26782e+05 3.10267e+04 -9.57554e+04 Temperature Pressure (bar) Constr. rmsd 2.96786e+02 -7.72876e+01 1.89680e-04 DD step 11015499 load imb.: force 18.7% Step Time Lambda 11015500 220310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06489e+03 1.22178e+04 6.14387e+01 6.69986e+01 -9.07982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46761e+04 -1.52558e+04 -1.25319e+05 3.07037e+04 -9.46153e+04 Temperature Pressure (bar) Constr. rmsd 2.93696e+02 -3.73355e+01 1.89784e-04 DD step 11015999 load imb.: force 17.5% Step Time Lambda 11016000 220320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37527e+03 1.21548e+04 4.87582e+01 6.25556e+01 -9.09935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47078e+04 -1.52370e+04 -1.25297e+05 3.20174e+04 -9.32795e+04 Temperature Pressure (bar) Constr. rmsd 3.06262e+02 4.04443e+01 2.00305e-04 DD step 11016499 load imb.: force 17.1% Step Time Lambda 11016500 220330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07765e+03 1.23300e+04 4.01420e+01 6.23147e+01 -9.08384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53417e+04 -1.53649e+04 -1.26035e+05 3.15474e+04 -9.44875e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 1.46201e+01 2.05586e-04 DD step 11016999 load imb.: force 17.3% Step Time Lambda 11017000 220340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09996e+03 1.23306e+04 3.75996e+01 4.51410e+01 -9.09250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51790e+04 -1.53628e+04 -1.25954e+05 3.15167e+04 -9.44368e+04 Temperature Pressure (bar) Constr. rmsd 3.01473e+02 5.09632e+01 2.14802e-04 DD step 11017499 load imb.: force 19.4% Step Time Lambda 11017500 220350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91538e+03 1.22624e+04 5.88132e+01 6.77706e+01 -9.16245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44422e+04 -1.52086e+04 -1.25971e+05 3.16433e+04 -9.43276e+04 Temperature Pressure (bar) Constr. rmsd 3.02684e+02 -2.55934e+01 1.89824e-04 DD step 11017999 load imb.: force 22.1% Step Time Lambda 11018000 220360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09207e+03 1.23805e+04 2.28769e+01 7.16948e+01 -9.11067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49858e+04 -1.52442e+04 -1.25770e+05 3.15024e+04 -9.42672e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 1.25289e+01 2.00544e-04 DD step 11018499 load imb.: force 17.3% Step Time Lambda 11018500 220370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16389e+03 1.22439e+04 2.85346e+01 5.70687e+01 -9.13031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47517e+04 -1.52240e+04 -1.25785e+05 3.12804e+04 -9.45050e+04 Temperature Pressure (bar) Constr. rmsd 2.99212e+02 -2.20961e+01 2.11334e-04 DD step 11018999 load imb.: force 19.0% Step Time Lambda 11019000 220380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12447e+03 1.22885e+04 1.56101e+01 5.85402e+01 -9.14662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44789e+04 -1.51229e+04 -1.25581e+05 3.09505e+04 -9.46303e+04 Temperature Pressure (bar) Constr. rmsd 2.96057e+02 -4.67799e+01 1.90304e-04 DD step 11019499 load imb.: force 17.7% Step Time Lambda 11019500 220390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11219e+03 1.21278e+04 3.59714e+01 5.65809e+01 -9.13980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49522e+04 -1.52419e+04 -1.26260e+05 3.15940e+04 -9.46655e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 9.35680e+00 2.03554e-04 DD step 11019999 load imb.: force 25.7% Step Time Lambda 11020000 220400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98104e+03 1.23678e+04 2.77330e+01 5.45176e+01 -9.09682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51339e+04 -1.53226e+04 -1.25994e+05 3.13933e+04 -9.46003e+04 Temperature Pressure (bar) Constr. rmsd 3.00293e+02 4.57903e+01 1.97890e-04 DD step 11020499 load imb.: force 17.8% Step Time Lambda 11020500 220410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01190e+03 1.22284e+04 2.15348e+01 6.20503e+01 -9.16931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47376e+04 -1.52450e+04 -1.26352e+05 3.16957e+04 -9.46561e+04 Temperature Pressure (bar) Constr. rmsd 3.03185e+02 7.05008e+01 1.99928e-04 DD step 11020999 load imb.: force 17.3% Step Time Lambda 11021000 220420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03269e+03 1.22673e+04 2.78893e+01 7.84523e+01 -9.11554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50212e+04 -1.52046e+04 -1.25975e+05 3.12745e+04 -9.47003e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 7.45815e+00 2.04829e-04 DD step 11021499 load imb.: force 17.8% Step Time Lambda 11021500 220430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05999e+03 1.21964e+04 2.30942e+01 6.98854e+01 -9.18734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46509e+04 -1.52216e+04 -1.26397e+05 3.10336e+04 -9.53629e+04 Temperature Pressure (bar) Constr. rmsd 2.96851e+02 -5.26953e+01 1.92885e-04 DD step 11021999 load imb.: force 17.9% Step Time Lambda 11022000 220440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21775e+03 1.23486e+04 3.20979e+01 7.19382e+01 -9.18723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48530e+04 -1.53107e+04 -1.26366e+05 3.06218e+04 -9.57439e+04 Temperature Pressure (bar) Constr. rmsd 2.92912e+02 7.89776e+00 1.92299e-04 DD step 11022499 load imb.: force 20.4% Step Time Lambda 11022500 220450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00670e+03 1.23367e+04 3.36685e+01 6.01444e+01 -9.13654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46491e+04 -1.51945e+04 -1.25772e+05 3.16305e+04 -9.41412e+04 Temperature Pressure (bar) Constr. rmsd 3.02561e+02 -2.51562e+01 1.92898e-04 DD step 11022999 load imb.: force 18.2% Step Time Lambda 11023000 220460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10424e+03 1.21490e+04 3.30839e+01 5.13825e+01 -9.13705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46166e+04 -1.51765e+04 -1.25826e+05 3.08568e+04 -9.49691e+04 Temperature Pressure (bar) Constr. rmsd 2.95161e+02 7.59773e+00 1.82649e-04 DD step 11023499 load imb.: force 18.2% Step Time Lambda 11023500 220470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08541e+03 1.21108e+04 3.70819e+01 5.00704e+01 -9.15367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51695e+04 -1.52186e+04 -1.26641e+05 3.16564e+04 -9.49850e+04 Temperature Pressure (bar) Constr. rmsd 3.02809e+02 6.30643e+01 1.96507e-04 DD step 11023999 load imb.: force 18.9% Step Time Lambda 11024000 220480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06367e+03 1.22179e+04 2.99542e+01 5.76531e+01 -9.11160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43564e+04 -1.50473e+04 -1.25150e+05 3.16069e+04 -9.35435e+04 Temperature Pressure (bar) Constr. rmsd 3.02336e+02 -3.08889e+00 2.03930e-04 DD step 11024499 load imb.: force 18.0% Step Time Lambda 11024500 220490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26582e+03 1.21437e+04 2.72519e+01 5.23892e+01 -9.19900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48865e+04 -1.53369e+04 -1.26724e+05 3.17803e+04 -9.49440e+04 Temperature Pressure (bar) Constr. rmsd 3.03994e+02 4.15810e+01 2.01702e-04 DD step 11024999 load imb.: force 18.2% Step Time Lambda 11025000 220500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06200e+03 1.22370e+04 3.36936e+01 8.31384e+01 -9.10382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46496e+04 -1.52638e+04 -1.25536e+05 3.11376e+04 -9.43982e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 4.32245e+01 2.00346e-04 DD step 11025499 load imb.: force 18.9% Step Time Lambda 11025500 220510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25494e+03 1.21475e+04 3.95580e+01 5.55098e+01 -9.15885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45969e+04 -1.52598e+04 -1.25948e+05 3.15058e+04 -9.44419e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 2.47636e+01 1.95676e-04 DD step 11025999 load imb.: force 16.9% Step Time Lambda 11026000 220520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17963e+03 1.19726e+04 1.87109e+01 6.68957e+01 -9.16516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47256e+04 -1.52784e+04 -1.26418e+05 3.14806e+04 -9.49371e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 1.08403e+01 1.92897e-04 DD step 11026499 load imb.: force 17.2% Step Time Lambda 11026500 220530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12109e+03 1.19269e+04 3.57790e+01 6.35488e+01 -9.18858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39977e+04 -1.50337e+04 -1.25770e+05 3.09378e+04 -9.48321e+04 Temperature Pressure (bar) Constr. rmsd 2.95935e+02 -3.59363e+01 1.96757e-04 DD step 11026999 load imb.: force 20.6% Step Time Lambda 11027000 220540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16022e+03 1.22076e+04 3.84692e+01 4.24155e+01 -9.17584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49944e+04 -1.53054e+04 -1.26610e+05 3.14372e+04 -9.51723e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 6.59021e+00 2.00437e-04 DD step 11027499 load imb.: force 17.5% Step Time Lambda 11027500 220550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20567e+03 1.22037e+04 3.17942e+01 8.02986e+01 -9.11805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56329e+04 -1.53557e+04 -1.26648e+05 3.13614e+04 -9.52863e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 1.26332e+02 2.02570e-04 DD step 11027999 load imb.: force 19.2% Step Time Lambda 11028000 220560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12692e+03 1.22753e+04 3.54362e+01 5.37559e+01 -9.14470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53216e+04 -1.53844e+04 -1.26662e+05 3.08875e+04 -9.57740e+04 Temperature Pressure (bar) Constr. rmsd 2.95454e+02 1.60946e+01 1.84396e-04 DD step 11028499 load imb.: force 18.7% Step Time Lambda 11028500 220570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22859e+03 1.21240e+04 3.85559e+01 9.18062e+01 -9.14874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50277e+04 -1.52512e+04 -1.26283e+05 3.13550e+04 -9.49284e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 2.45549e+01 1.95720e-04 DD step 11028999 load imb.: force 17.6% Step Time Lambda 11029000 220580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27004e+03 1.20287e+04 3.24144e+01 8.89703e+01 -9.15466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43394e+04 -1.52417e+04 -1.25708e+05 3.11074e+04 -9.46001e+04 Temperature Pressure (bar) Constr. rmsd 2.97558e+02 1.10737e+01 1.89485e-04 DD step 11029499 load imb.: force 17.8% Step Time Lambda 11029500 220590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12400e+03 1.19646e+04 3.42377e+01 7.37872e+01 -9.10454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45320e+04 -1.50031e+04 -1.25384e+05 3.12123e+04 -9.41716e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 -5.02412e+01 2.03289e-04 DD step 11029999 load imb.: force 19.2% Step Time Lambda 11030000 220600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05396e+03 1.20870e+04 3.64585e+01 4.91901e+01 -9.14662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44126e+04 -1.51607e+04 -1.25813e+05 3.13392e+04 -9.44737e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 4.24818e+01 1.93891e-04 DD step 11030499 load imb.: force 19.7% Step Time Lambda 11030500 220610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94275e+03 1.19601e+04 2.74557e+01 4.25622e+01 -9.11552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45801e+04 -1.50981e+04 -1.25861e+05 3.14594e+04 -9.44011e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 -2.53272e+01 1.83204e-04 DD step 11030999 load imb.: force 18.1% Step Time Lambda 11031000 220620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07562e+03 1.22865e+04 2.48601e+01 4.53035e+01 -9.08964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49071e+04 -1.52393e+04 -1.25610e+05 3.12167e+04 -9.43937e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 -5.50080e+00 1.90982e-04 DD step 11031499 load imb.: force 22.4% Step Time Lambda 11031500 220630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14528e+03 1.20154e+04 2.72249e+01 7.58881e+01 -9.11210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48605e+04 -1.51591e+04 -1.25877e+05 3.08739e+04 -9.50030e+04 Temperature Pressure (bar) Constr. rmsd 2.95324e+02 1.22686e+02 1.94678e-04 DD step 11031999 load imb.: force 19.8% Step Time Lambda 11032000 220640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12149e+03 1.23376e+04 2.60778e+01 7.64001e+01 -9.13590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47669e+04 -1.53386e+04 -1.25903e+05 3.16855e+04 -9.42175e+04 Temperature Pressure (bar) Constr. rmsd 3.03087e+02 -4.83129e+01 2.05603e-04 DD step 11032499 load imb.: force 19.4% Step Time Lambda 11032500 220650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96954e+03 1.21987e+04 4.02140e+01 7.13833e+01 -9.09840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50072e+04 -1.51813e+04 -1.25893e+05 3.11027e+04 -9.47899e+04 Temperature Pressure (bar) Constr. rmsd 2.97513e+02 -7.64762e+01 1.94061e-04 DD step 11032999 load imb.: force 17.3% Step Time Lambda 11033000 220660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03092e+03 1.22073e+04 4.16367e+01 7.94405e+01 -9.14085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48569e+04 -1.51974e+04 -1.26103e+05 3.16721e+04 -9.44313e+04 Temperature Pressure (bar) Constr. rmsd 3.02960e+02 1.72906e+01 2.07279e-04 DD step 11033499 load imb.: force 19.1% Step Time Lambda 11033500 220670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98098e+03 1.23267e+04 2.86043e+01 8.91348e+01 -9.12637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46023e+04 -1.53378e+04 -1.25778e+05 3.18001e+04 -9.39781e+04 Temperature Pressure (bar) Constr. rmsd 3.04184e+02 4.78490e+01 1.95722e-04 DD step 11033999 load imb.: force 21.1% Step Time Lambda 11034000 220680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98679e+03 1.20615e+04 3.19955e+01 8.44499e+01 -9.08530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48801e+04 -1.53068e+04 -1.25875e+05 3.11816e+04 -9.46936e+04 Temperature Pressure (bar) Constr. rmsd 2.98267e+02 4.31388e+01 1.93200e-04 DD step 11034499 load imb.: force 20.0% Step Time Lambda 11034500 220690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96670e+03 1.25449e+04 2.60854e+01 6.38329e+01 -9.08083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50867e+04 -1.53492e+04 -1.25643e+05 3.16498e+04 -9.39930e+04 Temperature Pressure (bar) Constr. rmsd 3.02746e+02 3.09986e+01 1.88605e-04 DD step 11034999 load imb.: force 21.9% Step Time Lambda 11035000 220700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03754e+03 1.19695e+04 3.03119e+01 3.88991e+01 -9.11000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41403e+04 -1.52472e+04 -1.25411e+05 3.13655e+04 -9.40460e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 -1.01210e+02 2.06432e-04 DD step 11035499 load imb.: force 15.8% Step Time Lambda 11035500 220710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93729e+03 1.22582e+04 2.06218e+01 7.87508e+01 -9.09227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49106e+04 -1.53538e+04 -1.25892e+05 3.13362e+04 -9.45560e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 2.05760e+00 1.97226e-04 DD step 11035999 load imb.: force 20.6% Step Time Lambda 11036000 220720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18806e+03 1.21335e+04 3.53092e+01 5.35393e+01 -9.17344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46913e+04 -1.52439e+04 -1.26259e+05 3.15719e+04 -9.46873e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 3.79678e+01 2.00872e-04 DD step 11036499 load imb.: force 20.2% Step Time Lambda 11036500 220730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16029e+03 1.20697e+04 3.03653e+01 7.43420e+01 -9.19111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43430e+04 -1.51492e+04 -1.26069e+05 3.12890e+04 -9.47796e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 -6.75210e+01 2.04119e-04 DD step 11036999 load imb.: force 20.9% Step Time Lambda 11037000 220740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03052e+03 1.22672e+04 2.57744e+01 6.10357e+01 -9.16783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45312e+04 -1.52934e+04 -1.26118e+05 3.12088e+04 -9.49096e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 -7.40012e+01 1.84755e-04 DD step 11037499 load imb.: force 15.6% Step Time Lambda 11037500 220750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03606e+03 1.21647e+04 2.76775e+01 5.74248e+01 -9.14944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46963e+04 -1.51974e+04 -1.26102e+05 3.10810e+04 -9.50211e+04 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 7.09712e+01 1.92184e-04 DD step 11037999 load imb.: force 15.7% Step Time Lambda 11038000 220760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34309e+03 1.22433e+04 3.12180e+01 5.94575e+01 -9.13306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48578e+04 -1.54471e+04 -1.25958e+05 3.13176e+04 -9.46408e+04 Temperature Pressure (bar) Constr. rmsd 2.99568e+02 -8.60201e+01 1.97966e-04 DD step 11038499 load imb.: force 20.2% Step Time Lambda 11038500 220770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15629e+03 1.23694e+04 3.34616e+01 6.74267e+01 -9.16845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49170e+04 -1.53186e+04 -1.26294e+05 3.10526e+04 -9.52409e+04 Temperature Pressure (bar) Constr. rmsd 2.97034e+02 3.33366e+01 1.97991e-04 DD step 11038999 load imb.: force 16.2% Step Time Lambda 11039000 220780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13131e+03 1.22088e+04 2.25026e+01 7.05245e+01 -9.06698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49918e+04 -1.53439e+04 -1.25572e+05 3.17078e+04 -9.38646e+04 Temperature Pressure (bar) Constr. rmsd 3.03301e+02 -6.54090e+01 2.07345e-04 DD step 11039499 load imb.: force 18.7% Step Time Lambda 11039500 220790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14965e+03 1.21927e+04 4.13697e+01 7.40748e+01 -9.10480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47131e+04 -1.53072e+04 -1.25610e+05 3.13041e+04 -9.43064e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 2.63930e+01 2.05344e-04 DD step 11039999 load imb.: force 16.9% Step Time Lambda 11040000 220800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89267e+03 1.23826e+04 3.73396e+01 6.23270e+01 -9.14825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51531e+04 -1.51962e+04 -1.26457e+05 3.12478e+04 -9.52092e+04 Temperature Pressure (bar) Constr. rmsd 2.98900e+02 3.03494e+00 1.88506e-04 DD step 11040499 load imb.: force 19.5% Step Time Lambda 11040500 220810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00866e+03 1.20538e+04 2.15876e+01 6.97019e+01 -9.07622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43210e+04 -1.52524e+04 -1.25182e+05 3.10967e+04 -9.40853e+04 Temperature Pressure (bar) Constr. rmsd 2.97455e+02 -2.29201e+00 1.90001e-04 DD step 11040999 load imb.: force 18.5% Step Time Lambda 11041000 220820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95722e+03 1.22214e+04 1.52172e+01 6.23849e+01 -9.12865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46100e+04 -1.51195e+04 -1.25760e+05 3.13808e+04 -9.43790e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 -8.91939e+01 1.97924e-04 DD step 11041499 load imb.: force 20.0% Step Time Lambda 11041500 220830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07710e+03 1.22630e+04 2.24558e+01 5.37906e+01 -9.12808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47028e+04 -1.54875e+04 -1.26055e+05 3.11774e+04 -9.48774e+04 Temperature Pressure (bar) Constr. rmsd 2.98227e+02 5.55657e+00 2.04336e-04 DD step 11041999 load imb.: force 18.4% Step Time Lambda 11042000 220840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88927e+03 1.22150e+04 3.68699e+01 5.89041e+01 -9.06736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48118e+04 -1.53080e+04 -1.25593e+05 3.10542e+04 -9.45391e+04 Temperature Pressure (bar) Constr. rmsd 2.97049e+02 -1.41775e+02 1.78282e-04 DD step 11042499 load imb.: force 20.3% Step Time Lambda 11042500 220850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90729e+03 1.20898e+04 2.97776e+01 5.70901e+01 -9.17061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46144e+04 -1.51890e+04 -1.26426e+05 3.10241e+04 -9.54014e+04 Temperature Pressure (bar) Constr. rmsd 2.96761e+02 7.84814e+01 1.89012e-04 DD step 11042999 load imb.: force 21.5% Step Time Lambda 11043000 220860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96824e+03 1.22249e+04 2.82003e+01 4.64718e+01 -9.13724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46043e+04 -1.52230e+04 -1.25932e+05 3.10031e+04 -9.49289e+04 Temperature Pressure (bar) Constr. rmsd 2.96559e+02 -2.56435e+01 2.15888e-04 DD step 11043499 load imb.: force 19.4% Step Time Lambda 11043500 220870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21718e+03 1.24889e+04 3.23351e+01 8.40980e+01 -9.09338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50103e+04 -1.53476e+04 -1.25469e+05 3.13575e+04 -9.41116e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 5.62099e+00 1.95544e-04 DD step 11043999 load imb.: force 17.5% Step Time Lambda 11044000 220880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19280e+03 1.26290e+04 4.91621e+01 6.17494e+01 -9.07026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55204e+04 -1.55106e+04 -1.25801e+05 3.17215e+04 -9.40793e+04 Temperature Pressure (bar) Constr. rmsd 3.03431e+02 -2.07993e+01 2.13952e-04 DD step 11044499 load imb.: force 20.0% Step Time Lambda 11044500 220890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25855e+03 1.23606e+04 2.21256e+01 8.53395e+01 -9.06077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54250e+04 -1.53367e+04 -1.25643e+05 3.18735e+04 -9.37692e+04 Temperature Pressure (bar) Constr. rmsd 3.04886e+02 6.55121e+01 2.02518e-04 DD step 11044999 load imb.: force 17.4% Step Time Lambda 11045000 220900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36176e+03 1.21839e+04 2.37740e+01 5.20240e+01 -9.18588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45029e+04 -1.52714e+04 -1.26012e+05 3.13591e+04 -9.46524e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 -6.62146e+01 2.09882e-04 DD step 11045499 load imb.: force 18.4% Step Time Lambda 11045500 220910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04742e+03 1.24445e+04 9.00730e+00 7.34257e+01 -9.09735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47729e+04 -1.53691e+04 -1.25541e+05 3.10687e+04 -9.44726e+04 Temperature Pressure (bar) Constr. rmsd 2.97188e+02 -6.22494e+01 1.95312e-04 DD step 11045999 load imb.: force 20.4% Step Time Lambda 11046000 220920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08141e+03 1.22718e+04 4.18133e+01 4.48797e+01 -9.19056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49558e+04 -1.53682e+04 -1.26790e+05 3.12881e+04 -9.55017e+04 Temperature Pressure (bar) Constr. rmsd 2.99286e+02 -5.16868e+01 1.95186e-04 DD step 11046499 load imb.: force 19.1% Step Time Lambda 11046500 220930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10425e+03 1.23290e+04 2.58958e+01 4.66129e+01 -9.09786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50270e+04 -1.52797e+04 -1.25780e+05 3.11975e+04 -9.45821e+04 Temperature Pressure (bar) Constr. rmsd 2.98420e+02 -2.27938e+01 1.95727e-04 DD step 11046999 load imb.: force 17.4% Step Time Lambda 11047000 220940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08830e+03 1.23371e+04 3.17848e+01 8.18819e+01 -9.12480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48176e+04 -1.54323e+04 -1.25959e+05 3.09341e+04 -9.50248e+04 Temperature Pressure (bar) Constr. rmsd 2.95900e+02 3.03532e+01 2.00122e-04 DD step 11047499 load imb.: force 19.0% Step Time Lambda 11047500 220950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18846e+03 1.22239e+04 2.61723e+01 5.52245e+01 -9.10900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50634e+04 -1.52900e+04 -1.25950e+05 3.11899e+04 -9.47597e+04 Temperature Pressure (bar) Constr. rmsd 2.98347e+02 -3.44788e+00 1.92240e-04 DD step 11047999 load imb.: force 17.6% Step Time Lambda 11048000 220960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33035e+03 1.21423e+04 2.17320e+01 7.29477e+01 -9.17708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49747e+04 -1.53905e+04 -1.26569e+05 3.09757e+04 -9.55930e+04 Temperature Pressure (bar) Constr. rmsd 2.96298e+02 -8.99341e+00 1.88561e-04 DD step 11048499 load imb.: force 21.7% Step Time Lambda 11048500 220970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22577e+03 1.23153e+04 2.62895e+01 6.60541e+01 -9.21129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49063e+04 -1.52907e+04 -1.26676e+05 3.10494e+04 -9.56271e+04 Temperature Pressure (bar) Constr. rmsd 2.97003e+02 1.93200e+01 1.95050e-04 DD step 11048999 load imb.: force 20.0% Step Time Lambda 11049000 220980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94432e+03 1.22948e+04 1.84095e+01 8.26927e+01 -9.14972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45428e+04 -1.53810e+04 -1.26081e+05 3.17237e+04 -9.43570e+04 Temperature Pressure (bar) Constr. rmsd 3.03453e+02 2.30917e+01 1.85398e-04 DD step 11049499 load imb.: force 18.3% Step Time Lambda 11049500 220990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00915e+03 1.22062e+04 2.54515e+01 4.43455e+01 -9.08254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50120e+04 -1.52982e+04 -1.25850e+05 3.12428e+04 -9.46076e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 4.19335e+01 1.95118e-04 DD step 11049999 load imb.: force 20.6% Step Time Lambda 11050000 221000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16217e+03 1.23499e+04 2.31877e+01 7.66772e+01 -9.09597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52070e+04 -1.54847e+04 -1.26039e+05 3.12180e+04 -9.48215e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 -7.73097e+00 2.02430e-04 DD step 11050499 load imb.: force 18.2% Step Time Lambda 11050500 221010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74576e+03 1.21408e+04 2.10630e+01 6.75850e+01 -9.10961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49313e+04 -1.52810e+04 -1.26333e+05 3.11075e+04 -9.52256e+04 Temperature Pressure (bar) Constr. rmsd 2.97559e+02 -6.10155e+01 1.92687e-04 DD step 11050999 load imb.: force 20.0% Step Time Lambda 11051000 221020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90160e+03 1.25269e+04 2.94440e+01 5.37762e+01 -9.11083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53107e+04 -1.53098e+04 -1.26217e+05 3.11753e+04 -9.50417e+04 Temperature Pressure (bar) Constr. rmsd 2.98207e+02 3.21003e+01 1.99497e-04 DD step 11051499 load imb.: force 18.1% Step Time Lambda 11051500 221030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99146e+03 1.21760e+04 2.20921e+01 6.32666e+01 -9.13855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48675e+04 -1.51702e+04 -1.26170e+05 3.13964e+04 -9.47739e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 -8.31064e+01 1.97292e-04 DD step 11051999 load imb.: force 20.9% Step Time Lambda 11052000 221040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96373e+03 1.20641e+04 2.87801e+01 6.10042e+01 -9.05849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51573e+04 -1.52499e+04 -1.25874e+05 3.15324e+04 -9.43421e+04 Temperature Pressure (bar) Constr. rmsd 3.01622e+02 6.61596e-01 2.01072e-04 DD step 11052499 load imb.: force 21.2% Step Time Lambda 11052500 221050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02549e+03 1.22488e+04 3.22997e+01 6.97668e+01 -9.13019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49869e+04 -1.52523e+04 -1.26165e+05 3.20668e+04 -9.40980e+04 Temperature Pressure (bar) Constr. rmsd 3.06734e+02 -3.43562e+01 2.01882e-04 DD step 11052999 load imb.: force 18.2% Step Time Lambda 11053000 221060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19391e+03 1.21466e+04 1.78836e+01 5.40555e+01 -9.16028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46467e+04 -1.52871e+04 -1.26124e+05 3.12805e+04 -9.48436e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 -5.70512e+01 1.94778e-04 DD step 11053499 load imb.: force 17.3% Step Time Lambda 11053500 221070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11978e+03 1.23040e+04 2.83182e+01 5.49799e+01 -9.13377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50546e+04 -1.54307e+04 -1.26316e+05 3.12133e+04 -9.51026e+04 Temperature Pressure (bar) Constr. rmsd 2.98570e+02 -2.88549e+01 1.82642e-04 DD step 11053999 load imb.: force 18.8% Step Time Lambda 11054000 221080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19301e+03 1.23005e+04 2.27514e+01 6.37877e+01 -9.11116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47783e+04 -1.54003e+04 -1.25710e+05 3.10626e+04 -9.46476e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 2.91681e+00 2.00900e-04 DD step 11054499 load imb.: force 20.1% Step Time Lambda 11054500 221090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24371e+03 1.20219e+04 4.70165e+01 7.46659e+01 -9.07847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50000e+04 -1.52381e+04 -1.25636e+05 3.12652e+04 -9.43704e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 5.52426e+01 1.88712e-04 DD step 11054999 load imb.: force 22.0% Step Time Lambda 11055000 221100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17004e+03 1.21776e+04 2.62945e+01 4.73734e+01 -9.10761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.52686e+04 -1.25548e+05 3.20082e+04 -9.35394e+04 Temperature Pressure (bar) Constr. rmsd 3.06174e+02 -1.68910e+01 2.02401e-04 DD step 11055499 load imb.: force 19.4% Step Time Lambda 11055500 221110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10047e+03 1.23043e+04 1.67435e+01 8.14267e+01 -9.12426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47386e+04 -1.54505e+04 -1.25929e+05 3.13878e+04 -9.45409e+04 Temperature Pressure (bar) Constr. rmsd 3.00239e+02 -4.11985e+01 2.09445e-04 DD step 11055999 load imb.: force 20.2% Step Time Lambda 11056000 221120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24564e+03 1.22082e+04 3.09287e+01 8.02678e+01 -9.15442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50874e+04 -1.54823e+04 -1.26549e+05 3.12613e+04 -9.52875e+04 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 5.73475e+01 1.92700e-04 DD step 11056499 load imb.: force 22.4% Step Time Lambda 11056500 221130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24722e+03 1.22279e+04 3.59725e+01 7.42825e+01 -9.10536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45137e+04 -1.54375e+04 -1.25419e+05 3.07005e+04 -9.47189e+04 Temperature Pressure (bar) Constr. rmsd 2.93665e+02 -3.80219e+01 1.95073e-04 DD step 11056999 load imb.: force 18.8% Step Time Lambda 11057000 221140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16869e+03 1.21296e+04 2.06891e+01 8.55814e+01 -9.10230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45006e+04 -1.52163e+04 -1.25335e+05 3.13576e+04 -9.39777e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 -5.73544e+01 1.92353e-04 DD step 11057499 load imb.: force 19.8% Step Time Lambda 11057500 221150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04775e+03 1.22158e+04 1.75897e+01 4.57875e+01 -9.06291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52986e+04 -1.52433e+04 -1.25844e+05 3.14987e+04 -9.43455e+04 Temperature Pressure (bar) Constr. rmsd 3.01301e+02 4.78903e+01 1.95671e-04 DD step 11057999 load imb.: force 20.7% Step Time Lambda 11058000 221160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06669e+03 1.23206e+04 2.14737e+01 3.09858e+01 -9.14993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53160e+04 -1.53777e+04 -1.26753e+05 3.10404e+04 -9.57129e+04 Temperature Pressure (bar) Constr. rmsd 2.96917e+02 3.97099e+00 1.90602e-04 DD step 11058499 load imb.: force 18.5% Step Time Lambda 11058500 221170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05817e+03 1.22693e+04 2.01462e+01 5.80722e+01 -9.11608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52892e+04 -1.52506e+04 -1.26295e+05 3.10842e+04 -9.52106e+04 Temperature Pressure (bar) Constr. rmsd 2.97336e+02 2.79768e+01 2.02559e-04 DD step 11058999 load imb.: force 19.6% Step Time Lambda 11059000 221180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29014e+03 1.19448e+04 2.53945e+01 6.37045e+01 -9.18803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45939e+04 -1.51257e+04 -1.26276e+05 3.14796e+04 -9.47962e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 -1.38125e+01 2.01647e-04 DD step 11059499 load imb.: force 18.1% Step Time Lambda 11059500 221190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03479e+03 1.21525e+04 2.63872e+01 9.54353e+01 -9.18247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49516e+04 -1.53141e+04 -1.26781e+05 3.10322e+04 -9.57491e+04 Temperature Pressure (bar) Constr. rmsd 2.96839e+02 -2.77421e+01 1.90313e-04 DD step 11059999 load imb.: force 17.6% Step Time Lambda 11060000 221200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92112e+03 1.21252e+04 1.95918e+01 7.70078e+01 -9.16645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46609e+04 -1.52766e+04 -1.26459e+05 3.20195e+04 -9.44396e+04 Temperature Pressure (bar) Constr. rmsd 3.06282e+02 -6.64565e+01 2.03458e-04 DD step 11060499 load imb.: force 21.2% Step Time Lambda 11060500 221210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86768e+03 1.21247e+04 2.36166e+01 4.03523e+01 -9.11023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49760e+04 -1.51750e+04 -1.26197e+05 3.15039e+04 -9.46930e+04 Temperature Pressure (bar) Constr. rmsd 3.01351e+02 1.95701e+01 2.00144e-04 DD step 11060999 load imb.: force 19.3% Step Time Lambda 11061000 221220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95345e+03 1.22212e+04 3.19869e+01 5.40622e+01 -9.10617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42872e+04 -1.51112e+04 -1.25199e+05 3.14467e+04 -9.37526e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 2.12610e+01 1.99143e-04 DD step 11061499 load imb.: force 19.5% Step Time Lambda 11061500 221230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21069e+03 1.21695e+04 2.54697e+01 3.84080e+01 -9.11378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44755e+04 -1.52894e+04 -1.25459e+05 3.15604e+04 -9.38981e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 -1.07461e+01 1.94697e-04 DD step 11061999 load imb.: force 20.6% Step Time Lambda 11062000 221240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17231e+03 1.22306e+04 2.55293e+01 6.18674e+01 -9.06066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47867e+04 -1.51809e+04 -1.25084e+05 3.07602e+04 -9.43236e+04 Temperature Pressure (bar) Constr. rmsd 2.94236e+02 -7.85868e+01 1.89356e-04 DD step 11062499 load imb.: force 16.6% Step Time Lambda 11062500 221250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05094e+03 1.23261e+04 3.68777e+01 5.34583e+01 -9.10387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48319e+04 -1.52242e+04 -1.25627e+05 3.13093e+04 -9.43181e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 1.64219e+01 1.90539e-04 DD step 11062999 load imb.: force 17.6% Step Time Lambda 11063000 221260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01782e+03 1.23933e+04 2.99982e+01 6.39045e+01 -9.12637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47139e+04 -1.53156e+04 -1.25788e+05 3.11918e+04 -9.45965e+04 Temperature Pressure (bar) Constr. rmsd 2.98364e+02 -5.71387e+01 1.98884e-04 DD step 11063499 load imb.: force 16.0% Step Time Lambda 11063500 221270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01345e+03 1.22437e+04 3.25318e+01 5.12986e+01 -9.10620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50012e+04 -1.52602e+04 -1.25982e+05 3.14753e+04 -9.45071e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 2.00131e+01 2.05632e-04 DD step 11063999 load imb.: force 16.9% Step Time Lambda 11064000 221280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05219e+03 1.21811e+04 1.45625e+01 5.59338e+01 -9.12027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44521e+04 -1.52656e+04 -1.25617e+05 3.10706e+04 -9.45459e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 5.14475e+01 1.89161e-04 DD step 11064499 load imb.: force 18.4% Step Time Lambda 11064500 221290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13032e+03 1.19636e+04 4.77870e+01 6.76703e+01 -9.10705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46835e+04 -1.51924e+04 -1.25737e+05 3.17858e+04 -9.39513e+04 Temperature Pressure (bar) Constr. rmsd 3.04046e+02 9.23775e+00 1.87703e-04 DD step 11064999 load imb.: force 16.4% Step Time Lambda 11065000 221300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09694e+03 1.22855e+04 2.49399e+01 6.47093e+01 -9.12056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51494e+04 -1.54546e+04 -1.26337e+05 3.12875e+04 -9.50500e+04 Temperature Pressure (bar) Constr. rmsd 2.99280e+02 6.56969e+00 2.10584e-04 DD step 11065499 load imb.: force 20.7% Step Time Lambda 11065500 221310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04520e+03 1.23710e+04 2.78148e+01 6.81558e+01 -9.11255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47179e+04 -1.52915e+04 -1.25623e+05 3.09773e+04 -9.46453e+04 Temperature Pressure (bar) Constr. rmsd 2.96313e+02 -3.12208e+01 1.94945e-04 DD step 11065999 load imb.: force 21.6% Step Time Lambda 11066000 221320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12113e+03 1.22073e+04 3.79815e+01 7.16741e+01 -9.14279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47421e+04 -1.51150e+04 -1.25847e+05 3.10622e+04 -9.47846e+04 Temperature Pressure (bar) Constr. rmsd 2.97125e+02 -3.98323e+01 1.92561e-04 DD step 11066499 load imb.: force 23.8% Step Time Lambda 11066500 221330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88962e+03 1.19773e+04 3.69579e+01 6.70407e+01 -9.11248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45025e+04 -1.51099e+04 -1.25766e+05 3.12132e+04 -9.45532e+04 Temperature Pressure (bar) Constr. rmsd 2.98569e+02 -8.43782e+00 1.91323e-04 DD step 11066999 load imb.: force 19.4% Step Time Lambda 11067000 221340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99700e+03 1.20360e+04 3.76345e+01 5.32950e+01 -9.12714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43254e+04 -1.51358e+04 -1.25609e+05 3.13178e+04 -9.42909e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 -1.20227e+02 1.87264e-04 DD step 11067499 load imb.: force 19.3% Step Time Lambda 11067500 221350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15317e+03 1.20484e+04 4.32299e+01 5.98633e+01 -9.08614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49851e+04 -1.52649e+04 -1.25807e+05 3.10323e+04 -9.47744e+04 Temperature Pressure (bar) Constr. rmsd 2.96839e+02 -5.27308e+01 1.89762e-04 DD step 11067999 load imb.: force 19.7% Step Time Lambda 11068000 221360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03986e+03 1.22042e+04 3.92072e+01 6.36767e+01 -9.14747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51954e+04 -1.53045e+04 -1.26628e+05 3.10849e+04 -9.55428e+04 Temperature Pressure (bar) Constr. rmsd 2.97342e+02 5.86990e+01 1.87948e-04 DD step 11068499 load imb.: force 23.5% Step Time Lambda 11068500 221370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15026e+03 1.25422e+04 2.99694e+01 6.06681e+01 -9.12500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56094e+04 -1.54022e+04 -1.26479e+05 3.15100e+04 -9.49685e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 1.17663e+02 2.04900e-04 DD step 11068999 load imb.: force 20.8% Step Time Lambda 11069000 221380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16964e+03 1.23335e+04 2.75722e+01 7.18126e+01 -9.13644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55404e+04 -1.53016e+04 -1.26604e+05 3.10237e+04 -9.55801e+04 Temperature Pressure (bar) Constr. rmsd 2.96756e+02 1.69802e+00 1.84607e-04 DD step 11069499 load imb.: force 18.4% Step Time Lambda 11069500 221390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09113e+03 1.22239e+04 4.33719e+01 6.13148e+01 -9.08023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53407e+04 -1.52562e+04 -1.25979e+05 3.10088e+04 -9.49706e+04 Temperature Pressure (bar) Constr. rmsd 2.96615e+02 4.77221e+01 2.04598e-04 DD step 11069999 load imb.: force 18.6% Step Time Lambda 11070000 221400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89613e+03 1.21314e+04 2.67071e+01 5.32321e+01 -9.12879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45525e+04 -1.51922e+04 -1.25925e+05 3.12285e+04 -9.46966e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 -5.06659e+01 2.00175e-04 DD step 11070499 load imb.: force 17.9% Step Time Lambda 11070500 221410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22753e+03 1.22371e+04 3.04586e+01 5.85121e+01 -9.12241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48194e+04 -1.54221e+04 -1.25912e+05 3.18478e+04 -9.40642e+04 Temperature Pressure (bar) Constr. rmsd 3.04640e+02 1.11967e+01 2.06788e-04 DD step 11070999 load imb.: force 19.2% Step Time Lambda 11071000 221420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15592e+03 1.22119e+04 3.56773e+01 6.79243e+01 -9.11182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49513e+04 -1.53290e+04 -1.25927e+05 3.17045e+04 -9.42226e+04 Temperature Pressure (bar) Constr. rmsd 3.03269e+02 -7.95041e+01 1.98955e-04 DD step 11071499 load imb.: force 21.9% Step Time Lambda 11071500 221430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08446e+03 1.21976e+04 4.46451e+01 6.70502e+01 -9.09382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46818e+04 -1.52967e+04 -1.25523e+05 3.12913e+04 -9.42317e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 -5.23949e-03 1.95013e-04 DD step 11071999 load imb.: force 20.1% Step Time Lambda 11072000 221440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02117e+03 1.22815e+04 3.02574e+01 6.26795e+01 -9.08406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.51972e+04 -1.25404e+05 3.18587e+04 -9.35452e+04 Temperature Pressure (bar) Constr. rmsd 3.04744e+02 1.87942e+01 2.06875e-04 DD step 11072499 load imb.: force 21.9% Step Time Lambda 11072500 221450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84904e+03 1.20649e+04 3.71772e+01 5.23210e+01 -9.04274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45165e+04 -1.51442e+04 -1.25085e+05 3.13007e+04 -9.37841e+04 Temperature Pressure (bar) Constr. rmsd 2.99406e+02 1.30210e+02 1.91684e-04 DD step 11072999 load imb.: force 18.0% Step Time Lambda 11073000 221460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11216e+03 1.21808e+04 2.96742e+01 6.12441e+01 -9.12489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46837e+04 -1.53008e+04 -1.25849e+05 3.09956e+04 -9.48539e+04 Temperature Pressure (bar) Constr. rmsd 2.96488e+02 2.85954e+01 1.91267e-04 DD step 11073499 load imb.: force 18.6% Step Time Lambda 11073500 221470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21791e+03 1.23393e+04 3.25040e+01 6.69024e+01 -9.11450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53592e+04 -1.54943e+04 -1.26342e+05 3.12315e+04 -9.51104e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 3.68534e+01 1.96310e-04 DD step 11073999 load imb.: force 19.4% Step Time Lambda 11074000 221480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24700e+03 1.20399e+04 3.67800e+01 4.80972e+01 -9.14069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44173e+04 -1.52388e+04 -1.25691e+05 3.14236e+04 -9.42678e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 -9.65724e+01 1.94456e-04 DD step 11074499 load imb.: force 17.8% Step Time Lambda 11074500 221490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32978e+03 1.23278e+04 2.08308e+01 7.20078e+01 -9.07820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52629e+04 -1.53267e+04 -1.25621e+05 3.11725e+04 -9.44486e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 1.97872e+01 1.95627e-04 DD step 11074999 load imb.: force 25.2% Step Time Lambda 11075000 221500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98425e+03 1.23228e+04 1.92675e+01 7.02567e+01 -9.10404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49397e+04 -1.51816e+04 -1.25765e+05 3.09930e+04 -9.47722e+04 Temperature Pressure (bar) Constr. rmsd 2.96463e+02 -2.11909e+01 2.00227e-04 DD step 11075499 load imb.: force 20.6% Step Time Lambda 11075500 221510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01451e+03 1.24054e+04 1.70184e+01 6.96322e+01 -9.09999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47759e+04 -1.52994e+04 -1.25569e+05 3.18185e+04 -9.37502e+04 Temperature Pressure (bar) Constr. rmsd 3.04359e+02 -7.39219e+01 1.99318e-04 DD step 11075999 load imb.: force 18.9% Step Time Lambda 11076000 221520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02606e+03 1.21505e+04 1.55081e+01 4.35643e+01 -9.18986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36886e+04 -1.51254e+04 -1.25477e+05 3.13482e+04 -9.41288e+04 Temperature Pressure (bar) Constr. rmsd 2.99861e+02 -3.15392e+01 1.96418e-04 DD step 11076499 load imb.: force 22.4% Step Time Lambda 11076500 221530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18059e+03 1.21715e+04 2.73738e+01 7.14159e+01 -9.15504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45935e+04 -1.51955e+04 -1.25889e+05 3.16115e+04 -9.42770e+04 Temperature Pressure (bar) Constr. rmsd 3.02380e+02 3.11878e+01 1.90596e-04 DD step 11076999 load imb.: force 20.7% Step Time Lambda 11077000 221540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01131e+03 1.20684e+04 3.91161e+01 7.06987e+01 -9.06329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51873e+04 -1.51495e+04 -1.25780e+05 3.03286e+04 -9.54516e+04 Temperature Pressure (bar) Constr. rmsd 2.90108e+02 1.42627e+01 1.98827e-04 DD step 11077499 load imb.: force 17.7% Step Time Lambda 11077500 221550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11401e+03 1.22472e+04 2.84658e+01 5.73543e+01 -9.12774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43761e+04 -1.52807e+04 -1.25487e+05 3.14225e+04 -9.40647e+04 Temperature Pressure (bar) Constr. rmsd 3.00572e+02 -1.48655e+00 1.96948e-04 DD step 11077999 load imb.: force 18.7% Step Time Lambda 11078000 221560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16575e+03 1.20944e+04 2.89489e+01 6.28135e+01 -9.15539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44067e+04 -1.52938e+04 -1.25902e+05 3.13667e+04 -9.45357e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 -2.56437e+01 1.93008e-04 DD step 11078499 load imb.: force 19.0% Step Time Lambda 11078500 221570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87483e+03 1.18768e+04 2.97268e+01 7.45343e+01 -9.03659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46856e+04 -1.52807e+04 -1.25476e+05 3.14223e+04 -9.40541e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 1.04680e+02 1.97012e-04 DD step 11078999 load imb.: force 19.1% Step Time Lambda 11079000 221580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04421e+03 1.20913e+04 2.86758e+01 6.12322e+01 -9.17310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43781e+04 -1.52254e+04 -1.26109e+05 3.08751e+04 -9.52340e+04 Temperature Pressure (bar) Constr. rmsd 2.95336e+02 8.90060e+01 1.95597e-04 DD step 11079499 load imb.: force 19.3% Step Time Lambda 11079500 221590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89155e+03 1.23385e+04 2.96516e+01 5.20838e+01 -9.12600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53646e+04 -1.53087e+04 -1.26621e+05 3.13697e+04 -9.52517e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 1.25999e+01 1.99906e-04 DD step 11079999 load imb.: force 17.6% Step Time Lambda 11080000 221600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12331e+03 1.22403e+04 1.30386e+01 6.55600e+01 -9.08697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53272e+04 -1.53580e+04 -1.26113e+05 3.14810e+04 -9.46317e+04 Temperature Pressure (bar) Constr. rmsd 3.01131e+02 3.96232e+01 1.97377e-04 DD step 11080499 load imb.: force 18.3% Step Time Lambda 11080500 221610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99945e+03 1.21207e+04 4.17761e+01 6.07558e+01 -9.10687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43919e+04 -1.51414e+04 -1.25379e+05 3.12798e+04 -9.40995e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 1.14191e+02 1.97690e-04 DD step 11080999 load imb.: force 17.9% Step Time Lambda 11081000 221620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06064e+03 1.25308e+04 2.35337e+01 6.70638e+01 -9.06148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52605e+04 -1.53829e+04 -1.25576e+05 3.09825e+04 -9.45938e+04 Temperature Pressure (bar) Constr. rmsd 2.96362e+02 8.72058e+00 2.03799e-04 DD step 11081499 load imb.: force 19.7% Step Time Lambda 11081500 221630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95961e+03 1.20686e+04 1.77015e+01 5.38133e+01 -9.12775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40870e+04 -1.51705e+04 -1.25435e+05 3.12119e+04 -9.42233e+04 Temperature Pressure (bar) Constr. rmsd 2.98557e+02 -7.09016e+01 1.94215e-04 DD step 11081999 load imb.: force 17.7% Step Time Lambda 11082000 221640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91966e+03 1.20244e+04 2.55977e+01 5.44164e+01 -9.10945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42965e+04 -1.51385e+04 -1.25505e+05 3.10729e+04 -9.44325e+04 Temperature Pressure (bar) Constr. rmsd 2.97227e+02 2.71840e+01 1.97545e-04 DD step 11082499 load imb.: force 16.9% Step Time Lambda 11082500 221650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18745e+03 1.21815e+04 3.04568e+01 7.30957e+01 -9.09858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48709e+04 -1.52694e+04 -1.25654e+05 3.10755e+04 -9.45783e+04 Temperature Pressure (bar) Constr. rmsd 2.97252e+02 5.28497e+01 2.05513e-04 DD step 11082999 load imb.: force 19.0% Step Time Lambda 11083000 221660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09971e+03 1.21996e+04 2.55384e+01 6.38992e+01 -9.12548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54116e+04 -1.52518e+04 -1.26529e+05 3.11016e+04 -9.54278e+04 Temperature Pressure (bar) Constr. rmsd 2.97502e+02 -5.42214e+01 1.95753e-04 DD step 11083499 load imb.: force 19.2% Step Time Lambda 11083500 221670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11981e+03 1.22732e+04 2.22851e+01 4.59634e+01 -9.08445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49880e+04 -1.53057e+04 -1.25677e+05 3.11968e+04 -9.44802e+04 Temperature Pressure (bar) Constr. rmsd 2.98412e+02 2.09670e+01 2.03921e-04 DD step 11083999 load imb.: force 20.4% Step Time Lambda 11084000 221680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34932e+03 1.21671e+04 3.16606e+01 4.82939e+01 -9.17775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46533e+04 -1.54155e+04 -1.26250e+05 3.10305e+04 -9.52194e+04 Temperature Pressure (bar) Constr. rmsd 2.96822e+02 -1.05916e+02 1.93667e-04 DD step 11084499 load imb.: force 19.0% Step Time Lambda 11084500 221690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10900e+03 1.23217e+04 3.76514e+01 4.81845e+01 -9.11980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49139e+04 -1.54190e+04 -1.26014e+05 3.17851e+04 -9.42293e+04 Temperature Pressure (bar) Constr. rmsd 3.04040e+02 2.58642e-01 2.08026e-04 DD step 11084999 load imb.: force 24.1% Step Time Lambda 11085000 221700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99995e+03 1.23453e+04 3.14552e+01 4.49010e+01 -9.09624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54894e+04 -1.54153e+04 -1.26446e+05 3.12029e+04 -9.52427e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 3.49190e+01 2.09255e-04 DD step 11085499 load imb.: force 20.4% Step Time Lambda 11085500 221710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25165e+03 1.24148e+04 2.25329e+01 5.70980e+01 -9.06745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53053e+04 -1.54288e+04 -1.25663e+05 3.07751e+04 -9.48875e+04 Temperature Pressure (bar) Constr. rmsd 2.94378e+02 -1.31745e+02 1.87984e-04 DD step 11085999 load imb.: force 16.5% Step Time Lambda 11086000 221720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16776e+03 1.22716e+04 2.89921e+01 5.17866e+01 -9.07665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51752e+04 -1.53078e+04 -1.25729e+05 3.16352e+04 -9.40942e+04 Temperature Pressure (bar) Constr. rmsd 3.02606e+02 6.96244e+01 2.09035e-04 DD step 11086499 load imb.: force 20.8% Step Time Lambda 11086500 221730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32086e+03 1.21859e+04 3.19164e+01 6.47218e+01 -9.18580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54400e+04 -1.54527e+04 -1.27147e+05 3.10342e+04 -9.61131e+04 Temperature Pressure (bar) Constr. rmsd 2.96857e+02 -3.94966e+01 2.07955e-04 DD step 11086999 load imb.: force 20.9% Step Time Lambda 11087000 221740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97591e+03 1.22549e+04 3.30624e+01 6.98249e+01 -9.06798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54069e+04 -1.51585e+04 -1.25912e+05 3.10596e+04 -9.48520e+04 Temperature Pressure (bar) Constr. rmsd 2.97100e+02 -1.75612e+01 1.95445e-04 DD step 11087499 load imb.: force 20.5% Step Time Lambda 11087500 221750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03481e+03 1.24917e+04 4.24019e+01 6.41283e+01 -9.15148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51799e+04 -1.52285e+04 -1.26290e+05 3.14176e+04 -9.48724e+04 Temperature Pressure (bar) Constr. rmsd 3.00525e+02 -5.25058e+00 1.94180e-04 DD step 11087999 load imb.: force 20.4% Step Time Lambda 11088000 221760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12550e+03 1.22218e+04 2.31514e+01 5.95807e+01 -9.11168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49454e+04 -1.53915e+04 -1.26024e+05 3.10292e+04 -9.49945e+04 Temperature Pressure (bar) Constr. rmsd 2.96810e+02 -4.16872e+01 1.95043e-04 DD step 11088499 load imb.: force 20.8% Step Time Lambda 11088500 221770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08660e+03 1.22980e+04 2.05854e+01 6.65597e+01 -9.16315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48834e+04 -1.53810e+04 -1.26424e+05 3.11716e+04 -9.52527e+04 Temperature Pressure (bar) Constr. rmsd 2.98171e+02 3.30334e+01 1.97543e-04 DD step 11088999 load imb.: force 17.4% Step Time Lambda 11089000 221780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93940e+03 1.19591e+04 1.40195e+01 5.55489e+01 -9.09904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42228e+04 -1.51314e+04 -1.25376e+05 3.10756e+04 -9.43009e+04 Temperature Pressure (bar) Constr. rmsd 2.97253e+02 -2.41638e+01 1.96087e-04 DD step 11089499 load imb.: force 20.4% Step Time Lambda 11089500 221790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99130e+03 1.21474e+04 5.33740e+01 4.32194e+01 -9.08782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44972e+04 -1.52384e+04 -1.25379e+05 3.19051e+04 -9.34734e+04 Temperature Pressure (bar) Constr. rmsd 3.05188e+02 -5.24546e+00 1.93305e-04 DD step 11089999 load imb.: force 16.7% Step Time Lambda 11090000 221800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06710e+03 1.21928e+04 2.90420e+01 7.99001e+01 -9.11691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49254e+04 -1.50742e+04 -1.25800e+05 3.12055e+04 -9.45943e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 -2.23919e-03 1.82024e-04 DD step 11090499 load imb.: force 19.1% Step Time Lambda 11090500 221810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07302e+03 1.22790e+04 2.75707e+01 4.12190e+01 -9.09701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47012e+04 -1.52426e+04 -1.25493e+05 3.15579e+04 -9.39353e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 -4.11711e+01 1.98763e-04 DD step 11090999 load imb.: force 19.8% Step Time Lambda 11091000 221820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02329e+03 1.21331e+04 3.18761e+01 5.72192e+01 -9.11117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53220e+04 -1.54354e+04 -1.26624e+05 3.11015e+04 -9.55222e+04 Temperature Pressure (bar) Constr. rmsd 2.97501e+02 -2.46666e+01 2.01287e-04 DD step 11091499 load imb.: force 19.8% Step Time Lambda 11091500 221830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98618e+03 1.21995e+04 2.82462e+01 5.96472e+01 -9.11316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48329e+04 -1.51462e+04 -1.25837e+05 3.13029e+04 -9.45342e+04 Temperature Pressure (bar) Constr. rmsd 2.99428e+02 -6.83599e+00 1.99761e-04 DD step 11091999 load imb.: force 19.6% Step Time Lambda 11092000 221840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17373e+03 1.21749e+04 1.68927e+01 7.11094e+01 -9.14445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42910e+04 -1.51611e+04 -1.25460e+05 3.11141e+04 -9.43458e+04 Temperature Pressure (bar) Constr. rmsd 2.97621e+02 -9.69602e+01 1.84978e-04 DD step 11092499 load imb.: force 24.0% Step Time Lambda 11092500 221850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05996e+03 1.24620e+04 3.74315e+01 5.80501e+01 -9.12959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50651e+04 -1.53590e+04 -1.26102e+05 3.11238e+04 -9.49787e+04 Temperature Pressure (bar) Constr. rmsd 2.97714e+02 3.17602e+01 1.99175e-04 DD step 11092999 load imb.: force 19.9% Step Time Lambda 11093000 221860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32523e+03 1.22331e+04 2.91962e+01 6.28164e+01 -9.19777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48222e+04 -1.53413e+04 -1.26491e+05 3.17151e+04 -9.47757e+04 Temperature Pressure (bar) Constr. rmsd 3.03371e+02 1.06737e+01 1.98957e-04 DD step 11093499 load imb.: force 19.9% Step Time Lambda 11093500 221870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11602e+03 1.21613e+04 1.79866e+01 5.57034e+01 -9.15030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48774e+04 -1.53051e+04 -1.26335e+05 3.06971e+04 -9.56374e+04 Temperature Pressure (bar) Constr. rmsd 2.93633e+02 4.59548e+01 1.88839e-04 DD step 11093999 load imb.: force 20.1% Step Time Lambda 11094000 221880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02299e+03 1.20843e+04 1.35096e+01 4.12668e+01 -9.17098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42521e+04 -1.52146e+04 -1.26014e+05 3.11779e+04 -9.48366e+04 Temperature Pressure (bar) Constr. rmsd 2.98231e+02 -9.80052e+01 1.91697e-04 DD step 11094499 load imb.: force 17.6% Step Time Lambda 11094500 221890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04641e+03 1.21883e+04 2.15904e+01 7.42345e+01 -9.10403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51655e+04 -1.51872e+04 -1.26062e+05 3.13048e+04 -9.47576e+04 Temperature Pressure (bar) Constr. rmsd 2.99445e+02 -4.42602e+01 1.96108e-04 DD step 11094999 load imb.: force 20.1% Step Time Lambda 11095000 221900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31037e+03 1.22331e+04 2.06760e+01 5.98800e+01 -9.13099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51167e+04 -1.53649e+04 -1.26167e+05 3.14780e+04 -9.46895e+04 Temperature Pressure (bar) Constr. rmsd 3.01102e+02 2.56745e+01 1.92705e-04 DD step 11095499 load imb.: force 18.2% Step Time Lambda 11095500 221910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22621e+03 1.22404e+04 2.58338e+01 5.13011e+01 -9.15647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44916e+04 -1.52278e+04 -1.25740e+05 3.14901e+04 -9.42503e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 1.48949e+01 1.89599e-04 DD step 11095999 load imb.: force 18.4% Step Time Lambda 11096000 221920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15332e+03 1.22455e+04 3.30267e+01 5.11659e+01 -9.13107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44968e+04 -1.53616e+04 -1.25686e+05 3.15286e+04 -9.41575e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 1.38568e+01 2.00057e-04 DD step 11096499 load imb.: force 21.4% Step Time Lambda 11096500 221930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02575e+03 1.24042e+04 2.23148e+01 7.65659e+01 -9.11158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52600e+04 -1.53868e+04 -1.26234e+05 3.15832e+04 -9.46506e+04 Temperature Pressure (bar) Constr. rmsd 3.02108e+02 9.66806e+01 2.04306e-04 DD step 11096999 load imb.: force 20.6% Step Time Lambda 11097000 221940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10835e+03 1.22536e+04 2.63006e+01 8.67529e+01 -9.17941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45354e+04 -1.52423e+04 -1.26097e+05 3.17340e+04 -9.43628e+04 Temperature Pressure (bar) Constr. rmsd 3.03551e+02 -3.75322e+01 1.98322e-04 DD step 11097499 load imb.: force 19.6% Step Time Lambda 11097500 221950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05085e+03 1.20431e+04 3.51644e+01 6.25487e+01 -9.12830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51912e+04 -1.52969e+04 -1.26579e+05 3.15757e+04 -9.50037e+04 Temperature Pressure (bar) Constr. rmsd 3.02037e+02 2.06118e+01 1.94815e-04 DD step 11097999 load imb.: force 19.4% Step Time Lambda 11098000 221960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05597e+03 1.18768e+04 3.68591e+01 5.82708e+01 -9.11458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42511e+04 -1.51533e+04 -1.25522e+05 3.11882e+04 -9.43342e+04 Temperature Pressure (bar) Constr. rmsd 2.98330e+02 -3.33452e+01 1.86250e-04 DD step 11098499 load imb.: force 19.4% Step Time Lambda 11098500 221970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04417e+03 1.22369e+04 3.10235e+01 5.85519e+01 -9.19638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.51464e+04 -1.26375e+05 3.17783e+04 -9.45969e+04 Temperature Pressure (bar) Constr. rmsd 3.03975e+02 -4.15561e+01 2.01370e-04 DD step 11098999 load imb.: force 17.9% Step Time Lambda 11099000 221980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99369e+03 1.20988e+04 1.57809e+01 5.86316e+01 -9.11103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47537e+04 -1.51698e+04 -1.25867e+05 3.12136e+04 -9.46533e+04 Temperature Pressure (bar) Constr. rmsd 2.98573e+02 -8.14176e+00 1.90703e-04 DD step 11099499 load imb.: force 21.8% Step Time Lambda 11099500 221990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17391e+03 1.21395e+04 2.17576e+01 8.32774e+01 -9.08686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44399e+04 -1.52630e+04 -1.25153e+05 3.11100e+04 -9.40431e+04 Temperature Pressure (bar) Constr. rmsd 2.97583e+02 -2.33580e+01 2.00455e-04 DD step 11099999 load imb.: force 18.9% Step Time Lambda 11100000 222000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05970e+03 1.22342e+04 2.97836e+01 4.25451e+01 -9.14972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45977e+04 -1.53648e+04 -1.26094e+05 3.16203e+04 -9.44732e+04 Temperature Pressure (bar) Constr. rmsd 3.02464e+02 -4.79875e+01 2.07162e-04 DD step 11100499 load imb.: force 19.4% Step Time Lambda 11100500 222010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10342e+03 1.21671e+04 2.42588e+01 7.09435e+01 -9.14919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49319e+04 -1.52826e+04 -1.26341e+05 3.12473e+04 -9.50934e+04 Temperature Pressure (bar) Constr. rmsd 2.98895e+02 3.98256e+01 1.98305e-04 DD step 11100999 load imb.: force 19.0% Step Time Lambda 11101000 222020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19932e+03 1.20814e+04 3.79328e+01 6.13670e+01 -9.11051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47046e+04 -1.52078e+04 -1.25638e+05 3.13693e+04 -9.42683e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 7.70479e+01 2.03296e-04 DD step 11101499 load imb.: force 20.3% Step Time Lambda 11101500 222030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05009e+03 1.23093e+04 2.28669e+01 5.47915e+01 -9.13026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45122e+04 -1.52896e+04 -1.25667e+05 3.11430e+04 -9.45243e+04 Temperature Pressure (bar) Constr. rmsd 2.97898e+02 -4.74098e+01 1.95535e-04 DD step 11101999 load imb.: force 18.7% Step Time Lambda 11102000 222040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00355e+03 1.20535e+04 4.34440e+01 6.81619e+01 -9.12174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49221e+04 -1.51445e+04 -1.26115e+05 3.16142e+04 -9.45011e+04 Temperature Pressure (bar) Constr. rmsd 3.02405e+02 -6.72198e+01 1.98722e-04 DD step 11102499 load imb.: force 19.0% Step Time Lambda 11102500 222050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32478e+03 1.20503e+04 3.02876e+01 5.18378e+01 -9.12532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46175e+04 -1.52437e+04 -1.25657e+05 3.15196e+04 -9.41376e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 8.89637e+01 1.98847e-04 DD step 11102999 load imb.: force 20.6% Step Time Lambda 11103000 222060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97467e+03 1.21171e+04 2.74844e+01 8.41018e+01 -9.17295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45296e+04 -1.51979e+04 -1.26254e+05 3.16176e+04 -9.46361e+04 Temperature Pressure (bar) Constr. rmsd 3.02437e+02 -4.90543e+01 1.91338e-04 DD step 11103499 load imb.: force 18.1% Step Time Lambda 11103500 222070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09971e+03 1.23519e+04 3.87703e+01 5.56891e+01 -9.13948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49836e+04 -1.51689e+04 -1.26001e+05 3.11846e+04 -9.48165e+04 Temperature Pressure (bar) Constr. rmsd 2.98296e+02 -4.62335e+01 2.05117e-04 DD step 11103999 load imb.: force 19.0% Step Time Lambda 11104000 222080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12553e+03 1.20331e+04 2.89235e+01 5.47779e+01 -9.17981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41082e+04 -1.50213e+04 -1.25685e+05 3.15174e+04 -9.41678e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 -1.62613e+01 1.90270e-04 DD step 11104499 load imb.: force 17.6% Step Time Lambda 11104500 222090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05530e+03 1.21592e+04 2.41878e+01 6.38666e+01 -9.17499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46199e+04 -1.53061e+04 -1.26373e+05 3.17502e+04 -9.46232e+04 Temperature Pressure (bar) Constr. rmsd 3.03706e+02 8.57426e+01 2.02457e-04 DD step 11104999 load imb.: force 17.1% Step Time Lambda 11105000 222100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05923e+03 1.22601e+04 3.63117e+01 7.62407e+01 -9.08801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47701e+04 -1.53134e+04 -1.25532e+05 3.09621e+04 -9.45696e+04 Temperature Pressure (bar) Constr. rmsd 2.96167e+02 6.98726e+00 1.93898e-04 DD step 11105499 load imb.: force 16.3% Step Time Lambda 11105500 222110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05364e+03 1.23545e+04 2.77740e+01 6.08824e+01 -9.08410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47532e+04 -1.53076e+04 -1.25405e+05 3.15218e+04 -9.38832e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 1.21061e+01 1.84517e-04 DD step 11105999 load imb.: force 18.9% Step Time Lambda 11106000 222120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86809e+03 1.21023e+04 2.02515e+01 5.26033e+01 -9.12101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49323e+04 -1.53490e+04 -1.26448e+05 3.12744e+04 -9.51738e+04 Temperature Pressure (bar) Constr. rmsd 2.99155e+02 1.22773e+02 1.95941e-04 DD step 11106499 load imb.: force 18.2% Step Time Lambda 11106500 222130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06497e+03 1.19554e+04 3.77146e+01 6.16917e+01 -9.11700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50028e+04 -1.51278e+04 -1.26181e+05 3.12592e+04 -9.49217e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 6.90066e+01 1.95842e-04 DD step 11106999 load imb.: force 19.1% Step Time Lambda 11107000 222140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91978e+03 1.22450e+04 3.54679e+01 4.92956e+01 -9.10052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46345e+04 -1.51809e+04 -1.25571e+05 3.12099e+04 -9.43612e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 -6.81892e+01 1.94277e-04 DD step 11107499 load imb.: force 19.0% Step Time Lambda 11107500 222150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07368e+03 1.21003e+04 4.19490e+01 5.50248e+01 -9.17456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50199e+04 -1.51858e+04 -1.26680e+05 3.20671e+04 -9.46133e+04 Temperature Pressure (bar) Constr. rmsd 3.06737e+02 1.48318e+02 2.05160e-04 DD step 11107999 load imb.: force 21.7% Step Time Lambda 11108000 222160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09749e+03 1.21498e+04 3.03937e+01 5.47678e+01 -9.17608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45597e+04 -1.52186e+04 -1.26207e+05 3.12786e+04 -9.49281e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 -4.35204e+01 2.02066e-04 DD step 11108499 load imb.: force 17.4% Step Time Lambda 11108500 222170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16704e+03 1.20446e+04 1.58657e+01 6.28167e+01 -9.09275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49247e+04 -1.52070e+04 -1.25769e+05 3.17876e+04 -9.39813e+04 Temperature Pressure (bar) Constr. rmsd 3.04064e+02 -4.66508e-01 1.91810e-04 DD step 11108999 load imb.: force 17.1% Step Time Lambda 11109000 222180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90844e+03 1.22941e+04 3.14188e+01 8.22983e+01 -9.15327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45638e+04 -1.51991e+04 -1.25979e+05 3.14544e+04 -9.45249e+04 Temperature Pressure (bar) Constr. rmsd 3.00877e+02 -4.74710e+01 1.98186e-04 DD step 11109499 load imb.: force 20.2% Step Time Lambda 11109500 222190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85233e+03 1.21276e+04 2.94093e+01 5.78367e+01 -9.15882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48802e+04 -1.51131e+04 -1.26514e+05 3.12264e+04 -9.52879e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 -2.35284e+01 1.91314e-04 DD step 11109999 load imb.: force 18.1% Step Time Lambda 11110000 222200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19005e+03 1.24770e+04 3.03409e+01 6.53758e+01 -9.10642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56815e+04 -1.54248e+04 -1.26408e+05 3.11586e+04 -9.52491e+04 Temperature Pressure (bar) Constr. rmsd 2.98047e+02 4.46093e+01 1.94492e-04 DD step 11110499 load imb.: force 19.0% Step Time Lambda 11110500 222210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29174e+03 1.22277e+04 2.43997e+01 6.66544e+01 -9.13640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58408e+04 -1.54689e+04 -1.27063e+05 3.11459e+04 -9.59172e+04 Temperature Pressure (bar) Constr. rmsd 2.97926e+02 5.51308e+01 1.97544e-04 DD step 11110999 load imb.: force 18.6% Step Time Lambda 11111000 222220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20021e+03 1.22132e+04 1.97635e+01 6.28167e+01 -9.11168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52881e+04 -1.54289e+04 -1.26338e+05 3.11520e+04 -9.51858e+04 Temperature Pressure (bar) Constr. rmsd 2.97984e+02 3.34974e+01 1.86606e-04 DD step 11111499 load imb.: force 17.4% Step Time Lambda 11111500 222230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11935e+03 1.20767e+04 2.77880e+01 5.45409e+01 -9.12814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50278e+04 -1.53550e+04 -1.26386e+05 3.14473e+04 -9.49384e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 -4.23827e+01 1.93964e-04 DD step 11111999 load imb.: force 18.8% Step Time Lambda 11112000 222240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07730e+03 1.19017e+04 1.94418e+01 8.71395e+01 -9.15178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47075e+04 -1.51621e+04 -1.26302e+05 3.07928e+04 -9.55090e+04 Temperature Pressure (bar) Constr. rmsd 2.94549e+02 -6.20339e+01 1.91621e-04 DD step 11112499 load imb.: force 18.7% Step Time Lambda 11112500 222250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99503e+03 1.24764e+04 1.75027e+01 6.39538e+01 -9.13272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48324e+04 -1.54412e+04 -1.26048e+05 3.10465e+04 -9.50014e+04 Temperature Pressure (bar) Constr. rmsd 2.96975e+02 9.07294e+01 1.89445e-04 DD step 11112999 load imb.: force 22.1% Step Time Lambda 11113000 222260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21095e+03 1.21445e+04 4.29515e+01 6.96824e+01 -9.09940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48979e+04 -1.53613e+04 -1.25785e+05 3.11815e+04 -9.46036e+04 Temperature Pressure (bar) Constr. rmsd 2.98266e+02 1.15076e+02 1.99104e-04 DD step 11113499 load imb.: force 19.1% Step Time Lambda 11113500 222270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16932e+03 1.21881e+04 3.12694e+01 5.53460e+01 -9.12989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47576e+04 -1.52344e+04 -1.25847e+05 3.11374e+04 -9.47094e+04 Temperature Pressure (bar) Constr. rmsd 2.97844e+02 3.87907e+01 2.10718e-04 DD step 11113999 load imb.: force 22.8% Step Time Lambda 11114000 222280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92290e+03 1.20381e+04 4.32379e+01 5.92600e+01 -9.08135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46852e+04 -1.51585e+04 -1.25594e+05 3.13000e+04 -9.42937e+04 Temperature Pressure (bar) Constr. rmsd 2.99399e+02 -9.57196e+01 1.96321e-04 DD step 11114499 load imb.: force 20.3% Step Time Lambda 11114500 222290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06117e+03 1.20697e+04 3.68303e+01 6.34051e+01 -9.15719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46060e+04 -1.50514e+04 -1.25998e+05 3.17259e+04 -9.42723e+04 Temperature Pressure (bar) Constr. rmsd 3.03473e+02 -4.73947e+01 1.98448e-04 DD step 11114999 load imb.: force 25.8% Step Time Lambda 11115000 222300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20530e+03 1.20694e+04 2.73266e+01 5.67232e+01 -9.15029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42058e+04 -1.52013e+04 -1.25551e+05 3.13990e+04 -9.41523e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 -4.10678e+01 1.86122e-04 DD step 11115499 load imb.: force 19.9% Step Time Lambda 11115500 222310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19632e+03 1.21347e+04 2.88339e+01 7.70546e+01 -9.13401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42978e+04 -1.52045e+04 -1.25405e+05 3.13843e+04 -9.40211e+04 Temperature Pressure (bar) Constr. rmsd 3.00206e+02 -2.82849e+01 1.91573e-04 DD step 11115999 load imb.: force 19.1% Step Time Lambda 11116000 222320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20593e+03 1.23043e+04 2.20353e+01 6.76114e+01 -9.10510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50350e+04 -1.52974e+04 -1.25784e+05 3.15783e+04 -9.42053e+04 Temperature Pressure (bar) Constr. rmsd 3.02062e+02 3.62640e+01 1.91065e-04 DD step 11116499 load imb.: force 18.9% Step Time Lambda 11116500 222330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29622e+03 1.23160e+04 2.70224e+01 5.25834e+01 -9.18350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43950e+04 -1.54052e+04 -1.25943e+05 3.15678e+04 -9.43755e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 -1.28622e+02 1.95928e-04 DD step 11116999 load imb.: force 19.5% Step Time Lambda 11117000 222340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98013e+03 1.22886e+04 4.54197e+01 6.10666e+01 -9.14005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45736e+04 -1.52971e+04 -1.25896e+05 3.12690e+04 -9.46270e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 -6.75284e+01 1.94830e-04 DD step 11117499 load imb.: force 17.0% Step Time Lambda 11117500 222350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20999e+03 1.22752e+04 2.38432e+01 5.39964e+01 -9.14300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47703e+04 -1.53856e+04 -1.26023e+05 3.15330e+04 -9.44899e+04 Temperature Pressure (bar) Constr. rmsd 3.01628e+02 -3.76311e+01 1.89277e-04 DD step 11117999 load imb.: force 19.5% Step Time Lambda 11118000 222360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94430e+03 1.20811e+04 3.85898e+01 9.83859e+01 -9.21502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42957e+04 -1.51523e+04 -1.26436e+05 3.13847e+04 -9.50511e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 1.08588e+02 1.91179e-04 DD step 11118499 load imb.: force 18.7% Step Time Lambda 11118500 222370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93348e+03 1.22250e+04 2.49107e+01 6.49470e+01 -9.14205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40428e+04 -1.52063e+04 -1.25421e+05 3.18619e+04 -9.35594e+04 Temperature Pressure (bar) Constr. rmsd 3.04774e+02 -9.24062e+01 1.99756e-04 DD step 11118999 load imb.: force 17.4% Step Time Lambda 11119000 222380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08736e+03 1.22564e+04 2.38091e+01 8.07253e+01 -9.13160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42572e+04 -1.52898e+04 -1.25415e+05 3.09738e+04 -9.44409e+04 Temperature Pressure (bar) Constr. rmsd 2.96280e+02 -2.92482e+01 1.85216e-04 DD step 11119499 load imb.: force 19.5% Step Time Lambda 11119500 222390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94864e+03 1.22121e+04 3.40646e+01 7.09244e+01 -9.17093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45347e+04 -1.51657e+04 -1.26144e+05 3.17902e+04 -9.43537e+04 Temperature Pressure (bar) Constr. rmsd 3.04089e+02 6.82245e+01 2.02497e-04 DD step 11119999 load imb.: force 16.6% Step Time Lambda 11120000 222400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22399e+03 1.23547e+04 2.59244e+01 5.05111e+01 -9.14397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49053e+04 -1.53148e+04 -1.26005e+05 3.15178e+04 -9.44869e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 -3.31784e+01 2.16195e-04 DD step 11120499 load imb.: force 17.7% Step Time Lambda 11120500 222410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95345e+03 1.21180e+04 1.37348e+01 4.88729e+01 -9.13611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50536e+04 -1.51156e+04 -1.26396e+05 3.12085e+04 -9.51877e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 -1.01099e+00 1.87460e-04 DD step 11120999 load imb.: force 17.8% Step Time Lambda 11121000 222420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10427e+03 1.22672e+04 2.05435e+01 5.33542e+01 -9.13581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53412e+04 -1.53484e+04 -1.26602e+05 3.11394e+04 -9.54629e+04 Temperature Pressure (bar) Constr. rmsd 2.97863e+02 -9.01675e+00 1.96059e-04 DD step 11121499 load imb.: force 18.5% Step Time Lambda 11121500 222430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15385e+03 1.21508e+04 3.17887e+01 4.63111e+01 -9.13379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47204e+04 -1.52966e+04 -1.25972e+05 3.09879e+04 -9.49842e+04 Temperature Pressure (bar) Constr. rmsd 2.96414e+02 2.38204e+00 1.94738e-04 DD step 11121999 load imb.: force 21.5% Step Time Lambda 11122000 222440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04128e+03 1.20629e+04 4.63009e+01 6.63378e+01 -9.11962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48870e+04 -1.52155e+04 -1.26082e+05 3.09406e+04 -9.51413e+04 Temperature Pressure (bar) Constr. rmsd 2.95962e+02 1.14861e+01 1.89254e-04 DD step 11122499 load imb.: force 18.5% Step Time Lambda 11122500 222450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26195e+03 1.23867e+04 2.96825e+01 5.27589e+01 -9.06026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46222e+04 -1.54979e+04 -1.24992e+05 3.11390e+04 -9.38525e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 -3.00420e+01 1.85829e-04 DD step 11122999 load imb.: force 20.6% Step Time Lambda 11123000 222460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15574e+03 1.24172e+04 2.75113e+01 7.92415e+01 -9.07935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50402e+04 -1.53082e+04 -1.25462e+05 3.10901e+04 -9.43722e+04 Temperature Pressure (bar) Constr. rmsd 2.97392e+02 1.76184e+01 2.11611e-04 DD step 11123499 load imb.: force 15.2% Step Time Lambda 11123500 222470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23819e+03 1.20523e+04 3.85970e+01 6.91853e+01 -9.13282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51149e+04 -1.52161e+04 -1.26261e+05 3.17835e+04 -9.44776e+04 Temperature Pressure (bar) Constr. rmsd 3.04024e+02 6.98466e+01 1.95418e-04 DD step 11123999 load imb.: force 19.8% Step Time Lambda 11124000 222480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10915e+03 1.23894e+04 3.46338e+01 5.49668e+01 -9.14987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50677e+04 -1.53737e+04 -1.26352e+05 3.09710e+04 -9.53809e+04 Temperature Pressure (bar) Constr. rmsd 2.96253e+02 -1.58949e+00 1.98906e-04 DD step 11124499 load imb.: force 18.3% Step Time Lambda 11124500 222490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10845e+03 1.22584e+04 2.86952e+01 7.96175e+01 -9.10258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49148e+04 -1.52599e+04 -1.25725e+05 3.14146e+04 -9.43108e+04 Temperature Pressure (bar) Constr. rmsd 3.00496e+02 -1.58782e+00 2.05824e-04 DD step 11124999 load imb.: force 19.4% Step Time Lambda 11125000 222500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21290e+03 1.25172e+04 4.59686e+01 5.85123e+01 -9.12912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55048e+04 -1.53832e+04 -1.26345e+05 3.10016e+04 -9.53431e+04 Temperature Pressure (bar) Constr. rmsd 2.96545e+02 -1.66732e+01 2.06903e-04 DD step 11125499 load imb.: force 19.4% Step Time Lambda 11125500 222510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17101e+03 1.22016e+04 2.24742e+01 5.78823e+01 -9.14679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53005e+04 -1.53328e+04 -1.26648e+05 3.11706e+04 -9.54777e+04 Temperature Pressure (bar) Constr. rmsd 2.98162e+02 -5.41046e+01 1.87519e-04 DD step 11125999 load imb.: force 16.6% Step Time Lambda 11126000 222520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16997e+03 1.18270e+04 2.77295e+01 5.09839e+01 -9.10538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44771e+04 -1.51932e+04 -1.25648e+05 3.13428e+04 -9.43057e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 5.99161e+01 1.93732e-04 DD step 11126499 load imb.: force 20.3% Step Time Lambda 11126500 222530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14720e+03 1.22586e+04 2.54270e+01 7.16246e+01 -9.10790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48499e+04 -1.54139e+04 -1.25840e+05 3.08911e+04 -9.49489e+04 Temperature Pressure (bar) Constr. rmsd 2.95488e+02 1.63077e+01 2.06235e-04 DD step 11126999 load imb.: force 18.9% Step Time Lambda 11127000 222540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09598e+03 1.25788e+04 3.26590e+01 6.22817e+01 -9.04756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56544e+04 -1.54597e+04 -1.25820e+05 3.11120e+04 -9.47081e+04 Temperature Pressure (bar) Constr. rmsd 2.97601e+02 1.27296e+02 2.03735e-04 DD step 11127499 load imb.: force 18.4% Step Time Lambda 11127500 222550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06315e+03 1.23829e+04 3.28275e+01 5.01703e+01 -9.11370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46522e+04 -1.53744e+04 -1.25634e+05 3.18624e+04 -9.37721e+04 Temperature Pressure (bar) Constr. rmsd 3.04780e+02 -5.95097e+01 2.12654e-04 DD step 11127999 load imb.: force 16.7% Step Time Lambda 11128000 222560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30673e+03 1.21991e+04 1.23127e+01 5.43389e+01 -9.11585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51033e+04 -1.53688e+04 -1.26058e+05 3.12562e+04 -9.48018e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 -2.10585e+01 1.97366e-04 DD step 11128499 load imb.: force 20.9% Step Time Lambda 11128500 222570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12306e+03 1.21883e+04 2.93716e+01 4.65805e+01 -9.14009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42860e+04 -1.53626e+04 -1.25662e+05 3.10751e+04 -9.45870e+04 Temperature Pressure (bar) Constr. rmsd 2.97249e+02 1.24013e+01 2.10703e-04 DD step 11128999 load imb.: force 21.1% Step Time Lambda 11129000 222580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14141e+03 1.22154e+04 2.16854e+01 4.49029e+01 -9.17707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47413e+04 -1.52064e+04 -1.26295e+05 3.13267e+04 -9.49684e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 -3.40456e+01 1.90310e-04 DD step 11129499 load imb.: force 19.1% Step Time Lambda 11129500 222590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08538e+03 1.23771e+04 3.44710e+01 6.02569e+01 -9.09885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54301e+04 -1.52598e+04 -1.26121e+05 3.12842e+04 -9.48370e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 3.92956e+01 1.94816e-04 DD step 11129999 load imb.: force 19.7% Step Time Lambda 11130000 222600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25574e+03 1.20934e+04 1.57286e+01 4.64962e+01 -9.13526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45878e+04 -1.51239e+04 -1.25653e+05 3.08355e+04 -9.48174e+04 Temperature Pressure (bar) Constr. rmsd 2.94956e+02 -3.33601e+01 1.86474e-04 DD step 11130499 load imb.: force 18.6% Step Time Lambda 11130500 222610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14392e+03 1.24521e+04 2.63509e+01 4.63722e+01 -9.20924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49773e+04 -1.53823e+04 -1.26783e+05 3.11829e+04 -9.56003e+04 Temperature Pressure (bar) Constr. rmsd 2.98280e+02 -1.83846e+01 1.89960e-04 DD step 11130999 load imb.: force 18.1% Step Time Lambda 11131000 222620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15237e+03 1.22038e+04 2.81195e+01 6.10018e+01 -9.07531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50136e+04 -1.53106e+04 -1.25632e+05 3.14984e+04 -9.41336e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 4.86845e+01 1.97540e-04 DD step 11131499 load imb.: force 18.2% Step Time Lambda 11131500 222630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97461e+03 1.23212e+04 2.94044e+01 9.30200e+01 -9.11238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.52477e+04 -1.25808e+05 3.16146e+04 -9.41932e+04 Temperature Pressure (bar) Constr. rmsd 3.02409e+02 9.11446e+00 1.99940e-04 DD step 11131999 load imb.: force 19.3% Step Time Lambda 11132000 222640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12596e+03 1.19326e+04 2.49906e+01 7.48454e+01 -9.09064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45019e+04 -1.51656e+04 -1.25416e+05 3.14065e+04 -9.40090e+04 Temperature Pressure (bar) Constr. rmsd 3.00419e+02 4.22241e+01 1.88356e-04 DD step 11132499 load imb.: force 18.7% Step Time Lambda 11132500 222650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13665e+03 1.20665e+04 4.17220e+01 6.52646e+01 -9.12704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48164e+04 -1.51644e+04 -1.25941e+05 3.14409e+04 -9.45002e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 7.82597e+01 1.91325e-04 DD step 11132999 load imb.: force 16.1% Step Time Lambda 11133000 222660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21763e+03 1.21688e+04 3.29677e+01 5.06157e+01 -9.14209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47649e+04 -1.51978e+04 -1.25914e+05 3.17038e+04 -9.42098e+04 Temperature Pressure (bar) Constr. rmsd 3.03262e+02 2.45613e+01 2.03247e-04 DD step 11133499 load imb.: force 17.7% Step Time Lambda 11133500 222670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15361e+03 1.21636e+04 3.39476e+01 4.49469e+01 -9.17211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45771e+04 -1.52888e+04 -1.26191e+05 3.13980e+04 -9.47929e+04 Temperature Pressure (bar) Constr. rmsd 3.00338e+02 2.99442e+01 1.95820e-04 DD step 11133999 load imb.: force 18.9% Step Time Lambda 11134000 222680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16401e+03 1.23577e+04 4.68720e+01 5.64113e+01 -9.13278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53049e+04 -1.51542e+04 -1.26162e+05 3.17726e+04 -9.43894e+04 Temperature Pressure (bar) Constr. rmsd 3.03921e+02 9.37729e+01 2.02102e-04 DD step 11134499 load imb.: force 22.2% Step Time Lambda 11134500 222690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03444e+03 1.19994e+04 2.39967e+01 5.82364e+01 -9.11782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44542e+04 -1.51580e+04 -1.25674e+05 3.09278e+04 -9.47465e+04 Temperature Pressure (bar) Constr. rmsd 2.95839e+02 4.03274e+01 1.83327e-04 DD step 11134999 load imb.: force 20.3% Step Time Lambda 11135000 222700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92976e+03 1.22855e+04 3.32264e+01 7.92390e+01 -9.14200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48224e+04 -1.53163e+04 -1.26231e+05 3.15320e+04 -9.46990e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 -4.90999e+01 1.99078e-04 DD step 11135499 load imb.: force 19.0% Step Time Lambda 11135500 222710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19885e+03 1.22158e+04 2.59356e+01 7.05111e+01 -9.10053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46438e+04 -1.51966e+04 -1.25335e+05 3.19046e+04 -9.34299e+04 Temperature Pressure (bar) Constr. rmsd 3.05183e+02 2.46592e+01 2.04128e-04 DD step 11135999 load imb.: force 19.6% Step Time Lambda 11136000 222720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15520e+03 1.22385e+04 3.66246e+01 5.23478e+01 -9.07711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54789e+04 -1.52450e+04 -1.26012e+05 3.11159e+04 -9.48965e+04 Temperature Pressure (bar) Constr. rmsd 2.97638e+02 8.61820e+01 2.05406e-04 DD step 11136499 load imb.: force 17.8% Step Time Lambda 11136500 222730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11850e+03 1.23011e+04 3.13982e+01 8.24570e+01 -9.07948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48615e+04 -1.52235e+04 -1.25346e+05 3.12839e+04 -9.40625e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 3.71153e+01 1.91968e-04 DD step 11136999 load imb.: force 20.8% Step Time Lambda 11137000 222740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97815e+03 1.22162e+04 2.24772e+01 7.37835e+01 -9.03364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50069e+04 -1.52696e+04 -1.25322e+05 3.07652e+04 -9.45572e+04 Temperature Pressure (bar) Constr. rmsd 2.94284e+02 1.27166e+02 2.05516e-04 DD step 11137499 load imb.: force 19.1% Step Time Lambda 11137500 222750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15459e+03 1.21869e+04 3.51353e+01 9.68556e+01 -9.10551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48903e+04 -1.53910e+04 -1.25863e+05 3.12474e+04 -9.46155e+04 Temperature Pressure (bar) Constr. rmsd 2.98897e+02 2.12951e+01 1.96588e-04 DD step 11137999 load imb.: force 16.5% Step Time Lambda 11138000 222760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23651e+03 1.20461e+04 1.80486e+01 7.29938e+01 -9.10779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46560e+04 -1.53072e+04 -1.25667e+05 3.14318e+04 -9.42356e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 6.44453e+01 1.93440e-04 DD step 11138499 load imb.: force 17.1% Step Time Lambda 11138500 222770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08041e+03 1.21430e+04 2.85741e+01 6.90063e+01 -9.09741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45539e+04 -1.52057e+04 -1.25413e+05 3.12938e+04 -9.41187e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 -9.55522e+01 1.96297e-04 DD step 11138999 load imb.: force 19.0% Step Time Lambda 11139000 222780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18573e+03 1.22799e+04 5.61121e+01 5.98592e+01 -9.08944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50614e+04 -1.53872e+04 -1.25761e+05 3.15234e+04 -9.42380e+04 Temperature Pressure (bar) Constr. rmsd 3.01537e+02 2.70597e+01 1.97594e-04 DD step 11139499 load imb.: force 18.9% Step Time Lambda 11139500 222790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25002e+03 1.22132e+04 2.97415e+01 4.58669e+01 -9.10831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44141e+04 -1.53314e+04 -1.25290e+05 3.16208e+04 -9.36690e+04 Temperature Pressure (bar) Constr. rmsd 3.02468e+02 -1.60467e+01 1.91213e-04 DD step 11139999 load imb.: force 19.4% Step Time Lambda 11140000 222800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89741e+03 1.22117e+04 3.73410e+01 4.33492e+01 -9.13165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47594e+04 -1.51120e+04 -1.25998e+05 3.18643e+04 -9.41338e+04 Temperature Pressure (bar) Constr. rmsd 3.04797e+02 6.79104e+01 2.02163e-04 DD step 11140499 load imb.: force 18.5% Step Time Lambda 11140500 222810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15285e+03 1.23603e+04 2.28253e+01 4.08079e+01 -9.10246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54713e+04 -1.54577e+04 -1.26377e+05 3.15748e+04 -9.48021e+04 Temperature Pressure (bar) Constr. rmsd 3.02028e+02 3.27601e+01 2.01771e-04 DD step 11140999 load imb.: force 17.9% Step Time Lambda 11141000 222820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18373e+03 1.19697e+04 2.01644e+01 7.96400e+01 -9.11194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46249e+04 -1.52217e+04 -1.25713e+05 3.13083e+04 -9.44044e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 3.12790e+01 2.10217e-04 DD step 11141499 load imb.: force 21.0% Step Time Lambda 11141500 222830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29201e+03 1.19982e+04 4.08178e+01 5.87106e+01 -9.05729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42152e+04 -1.51106e+04 -1.24509e+05 3.14558e+04 -9.30533e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 2.57333e+01 1.91753e-04 DD step 11141999 load imb.: force 18.0% Step Time Lambda 11142000 222840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06802e+03 1.21436e+04 2.06655e+01 5.98122e+01 -9.08409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47820e+04 -1.52092e+04 -1.25540e+05 3.13678e+04 -9.41722e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 -3.54845e+01 1.87401e-04 DD step 11142499 load imb.: force 21.4% Step Time Lambda 11142500 222850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06499e+03 1.22747e+04 2.44267e+01 4.26961e+01 -9.10934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45590e+04 -1.53108e+04 -1.25556e+05 3.14617e+04 -9.40948e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 2.49252e+01 2.09316e-04 DD step 11142999 load imb.: force 18.0% Step Time Lambda 11143000 222860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12242e+03 1.23636e+04 2.24638e+01 7.13174e+01 -9.10774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48750e+04 -1.53596e+04 -1.25732e+05 3.16174e+04 -9.41147e+04 Temperature Pressure (bar) Constr. rmsd 3.02436e+02 1.65707e+01 1.87294e-04 DD step 11143499 load imb.: force 21.7% Step Time Lambda 11143500 222870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04198e+03 1.20850e+04 3.17154e+01 5.12466e+01 -9.15435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40278e+04 -1.51604e+04 -1.25522e+05 3.10135e+04 -9.45083e+04 Temperature Pressure (bar) Constr. rmsd 2.96659e+02 -2.07623e+01 1.89407e-04 DD step 11143999 load imb.: force 17.3% Step Time Lambda 11144000 222880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22741e+03 1.20694e+04 3.61389e+01 5.10048e+01 -9.11490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44515e+04 -1.51065e+04 -1.25323e+05 3.09113e+04 -9.44117e+04 Temperature Pressure (bar) Constr. rmsd 2.95682e+02 -1.91907e+01 1.93857e-04 DD step 11144499 load imb.: force 20.7% Step Time Lambda 11144500 222890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35259e+03 1.23191e+04 2.60111e+01 4.61538e+01 -9.12798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53194e+04 -1.52342e+04 -1.26090e+05 3.13607e+04 -9.47288e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 7.69617e+01 2.02023e-04 DD step 11144999 load imb.: force 18.0% Step Time Lambda 11145000 222900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07866e+03 1.24091e+04 3.82818e+01 5.96165e+01 -9.13480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53717e+04 -1.54395e+04 -1.26574e+05 3.21306e+04 -9.44430e+04 Temperature Pressure (bar) Constr. rmsd 3.07345e+02 -3.50595e+01 1.93044e-04 DD step 11145499 load imb.: force 19.7% Step Time Lambda 11145500 222910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11049e+03 1.22793e+04 2.18390e+01 5.85495e+01 -9.13165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45124e+04 -1.53662e+04 -1.25725e+05 3.09518e+04 -9.47731e+04 Temperature Pressure (bar) Constr. rmsd 2.96069e+02 -1.38196e+01 1.95940e-04 DD step 11145999 load imb.: force 19.0% Step Time Lambda 11146000 222920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05153e+03 1.24041e+04 3.64789e+01 6.04471e+01 -9.04547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54030e+04 -1.54245e+04 -1.25730e+05 3.13883e+04 -9.43413e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 3.68651e+01 1.89699e-04 DD step 11146499 load imb.: force 19.7% Step Time Lambda 11146500 222930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11685e+03 1.25936e+04 3.22111e+01 6.02442e+01 -9.12219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55182e+04 -1.54117e+04 -1.26349e+05 3.11962e+04 -9.51526e+04 Temperature Pressure (bar) Constr. rmsd 2.98407e+02 2.61273e+01 2.04093e-04 DD step 11146999 load imb.: force 19.5% Step Time Lambda 11147000 222940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98058e+03 1.22107e+04 4.54139e+01 6.86620e+01 -9.13220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47790e+04 -1.51114e+04 -1.25907e+05 3.14415e+04 -9.44656e+04 Temperature Pressure (bar) Constr. rmsd 3.00753e+02 8.84813e+01 1.99553e-04 DD step 11147499 load imb.: force 18.9% Step Time Lambda 11147500 222950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97704e+03 1.22162e+04 2.68725e+01 7.58125e+01 -9.10811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50044e+04 -1.52685e+04 -1.26058e+05 3.19818e+04 -9.40763e+04 Temperature Pressure (bar) Constr. rmsd 3.05922e+02 3.20386e+01 1.95757e-04 DD step 11147999 load imb.: force 20.7% Step Time Lambda 11148000 222960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15759e+03 1.21127e+04 2.54894e+01 5.75112e+01 -9.12226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49057e+04 -1.52908e+04 -1.26066e+05 3.11332e+04 -9.49327e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 -1.86144e+01 1.77342e-04 DD step 11148499 load imb.: force 19.8% Step Time Lambda 11148500 222970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13881e+03 1.20639e+04 3.99994e+01 8.06837e+01 -9.06598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48607e+04 -1.52333e+04 -1.25430e+05 3.14071e+04 -9.40233e+04 Temperature Pressure (bar) Constr. rmsd 3.00424e+02 8.52163e+01 2.00694e-04 DD step 11148999 load imb.: force 16.4% Step Time Lambda 11149000 222980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08288e+03 1.22495e+04 2.65160e+01 6.49930e+01 -9.13055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47478e+04 -1.52864e+04 -1.25916e+05 3.15633e+04 -9.43524e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 4.64445e+01 2.05178e-04 DD step 11149499 load imb.: force 17.1% Step Time Lambda 11149500 222990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12219e+03 1.22764e+04 3.25678e+01 6.95366e+01 -9.11616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48914e+04 -1.52352e+04 -1.25787e+05 3.13168e+04 -9.44706e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 -2.17134e+01 1.89629e-04 DD step 11149999 load imb.: force 19.0% Step Time Lambda 11150000 223000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09449e+03 1.21989e+04 2.73814e+01 5.86094e+01 -9.08093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49109e+04 -1.52445e+04 -1.25585e+05 3.19093e+04 -9.36759e+04 Temperature Pressure (bar) Constr. rmsd 3.05228e+02 3.64364e+01 2.06537e-04 DD step 11150499 load imb.: force 18.1% Step Time Lambda 11150500 223010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97855e+03 1.19773e+04 3.02518e+01 7.47477e+01 -9.08619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43389e+04 -1.50811e+04 -1.25221e+05 3.13943e+04 -9.38267e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 4.55912e+01 1.95237e-04 DD step 11150999 load imb.: force 21.5% Step Time Lambda 11151000 223020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89190e+03 1.23136e+04 4.09855e+01 5.50308e+01 -9.08962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45295e+04 -1.51398e+04 -1.25264e+05 3.11906e+04 -9.40733e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 -2.67877e+01 1.90024e-04 DD step 11151499 load imb.: force 20.6% Step Time Lambda 11151500 223030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08727e+03 1.21472e+04 4.21437e+01 6.79974e+01 -9.16815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45873e+04 -1.52667e+04 -1.26191e+05 3.14744e+04 -9.47165e+04 Temperature Pressure (bar) Constr. rmsd 3.01068e+02 -1.31129e+01 1.94695e-04 DD step 11151999 load imb.: force 18.0% Step Time Lambda 11152000 223040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03535e+03 1.23327e+04 2.30589e+01 6.63343e+01 -9.11708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49892e+04 -1.53749e+04 -1.26078e+05 3.12983e+04 -9.47793e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 -3.27102e+01 2.00799e-04 DD step 11152499 load imb.: force 22.5% Step Time Lambda 11152500 223050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77344e+03 1.20252e+04 3.86609e+01 6.91383e+01 -9.09564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45871e+04 -1.50538e+04 -1.25691e+05 3.14225e+04 -9.42683e+04 Temperature Pressure (bar) Constr. rmsd 3.00572e+02 -2.40764e+01 2.04825e-04 DD step 11152999 load imb.: force 18.5% Step Time Lambda 11153000 223060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10303e+03 1.22214e+04 2.86174e+01 6.09197e+01 -9.09655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48331e+04 -1.52231e+04 -1.25608e+05 3.16372e+04 -9.39706e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 5.46259e+01 2.02188e-04 DD step 11153499 load imb.: force 18.7% Step Time Lambda 11153500 223070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11445e+03 1.22489e+04 3.60111e+01 5.68284e+01 -9.11916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43735e+04 -1.52586e+04 -1.25368e+05 3.11435e+04 -9.42241e+04 Temperature Pressure (bar) Constr. rmsd 2.97903e+02 -4.18616e+01 2.02567e-04 DD step 11153999 load imb.: force 18.9% Step Time Lambda 11154000 223080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91107e+03 1.24958e+04 2.83970e+01 6.64327e+01 -9.06197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48748e+04 -1.54078e+04 -1.25401e+05 3.11412e+04 -9.42594e+04 Temperature Pressure (bar) Constr. rmsd 2.97881e+02 2.49064e+01 2.02372e-04 DD step 11154499 load imb.: force 19.1% Step Time Lambda 11154500 223090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07858e+03 1.20721e+04 3.96936e+01 7.38347e+01 -9.10592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46188e+04 -1.51087e+04 -1.25523e+05 3.13773e+04 -9.41453e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 3.83375e+00 1.98477e-04 DD step 11154999 load imb.: force 20.1% Step Time Lambda 11155000 223100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01748e+03 1.21819e+04 2.85226e+01 5.29565e+01 -9.09536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45469e+04 -1.53362e+04 -1.25556e+05 3.16409e+04 -9.39149e+04 Temperature Pressure (bar) Constr. rmsd 3.02660e+02 2.76084e+01 2.03142e-04 DD step 11155499 load imb.: force 19.2% Step Time Lambda 11155500 223110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01401e+03 1.23138e+04 3.68948e+01 7.89371e+01 -9.09174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47624e+04 -1.52715e+04 -1.25508e+05 3.12227e+04 -9.42851e+04 Temperature Pressure (bar) Constr. rmsd 2.98660e+02 -5.46892e+00 1.97010e-04 DD step 11155999 load imb.: force 19.4% Step Time Lambda 11156000 223120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81419e+03 1.22497e+04 2.88847e+01 5.11138e+01 -9.16821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43039e+04 -1.52672e+04 -1.26109e+05 3.08208e+04 -9.52885e+04 Temperature Pressure (bar) Constr. rmsd 2.94816e+02 -1.28403e+02 1.87105e-04 DD step 11156499 load imb.: force 19.3% Step Time Lambda 11156500 223130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82405e+03 1.21849e+04 3.01948e+01 4.68134e+01 -9.12155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46265e+04 -1.52228e+04 -1.25979e+05 3.11696e+04 -9.48092e+04 Temperature Pressure (bar) Constr. rmsd 2.98153e+02 -1.06080e+02 1.98351e-04 DD step 11156999 load imb.: force 18.4% Step Time Lambda 11157000 223140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16404e+03 1.22610e+04 3.87195e+01 5.99848e+01 -9.06393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53256e+04 -1.52962e+04 -1.25737e+05 3.12457e+04 -9.44917e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 5.57988e+01 1.97285e-04 DD step 11157499 load imb.: force 22.1% Step Time Lambda 11157500 223150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94505e+03 1.22527e+04 2.40861e+01 7.16123e+01 -9.11626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42851e+04 -1.51738e+04 -1.25328e+05 3.13605e+04 -9.39676e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 6.63870e+01 1.91693e-04 DD step 11157999 load imb.: force 19.0% Step Time Lambda 11158000 223160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03576e+03 1.21424e+04 3.08360e+01 4.68868e+01 -9.11717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41661e+04 -1.52083e+04 -1.25290e+05 3.13231e+04 -9.39671e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 1.86257e+01 2.02265e-04 DD step 11158499 load imb.: force 19.2% Step Time Lambda 11158500 223170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90754e+03 1.22371e+04 2.42306e+01 5.17495e+01 -9.10191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51341e+04 -1.52384e+04 -1.26171e+05 3.08214e+04 -9.53496e+04 Temperature Pressure (bar) Constr. rmsd 2.94822e+02 -3.11711e+01 1.88998e-04 DD step 11158999 load imb.: force 20.1% Step Time Lambda 11159000 223180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16655e+03 1.23591e+04 2.07903e+01 6.77544e+01 -9.14401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51435e+04 -1.53497e+04 -1.26319e+05 3.15646e+04 -9.47546e+04 Temperature Pressure (bar) Constr. rmsd 3.01930e+02 4.23241e+01 1.84872e-04 DD step 11159499 load imb.: force 17.9% Step Time Lambda 11159500 223190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14459e+03 1.22331e+04 3.08301e+01 7.86684e+01 -9.09055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50778e+04 -1.53008e+04 -1.25797e+05 3.19870e+04 -9.38099e+04 Temperature Pressure (bar) Constr. rmsd 3.05972e+02 1.72704e+01 1.99318e-04 DD step 11159999 load imb.: force 20.5% Step Time Lambda 11160000 223200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09540e+03 1.23251e+04 1.97418e+01 6.75219e+01 -9.09503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52709e+04 -1.53349e+04 -1.26048e+05 3.13743e+04 -9.46741e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 9.52812e+01 1.95156e-04 DD step 11160499 load imb.: force 21.0% Step Time Lambda 11160500 223210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08320e+03 1.22668e+04 4.59894e+01 5.83732e+01 -9.04757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57710e+04 -1.53069e+04 -1.26099e+05 3.11148e+04 -9.49845e+04 Temperature Pressure (bar) Constr. rmsd 2.97628e+02 -1.36422e+01 1.95921e-04 DD step 11160999 load imb.: force 24.3% Step Time Lambda 11161000 223220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94145e+03 1.22431e+04 3.16651e+01 7.81262e+01 -9.13567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47208e+04 -1.52574e+04 -1.26041e+05 3.11860e+04 -9.48546e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 4.99627e+01 1.92086e-04 DD step 11161499 load imb.: force 23.0% Step Time Lambda 11161500 223230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12220e+03 1.20714e+04 2.24274e+01 4.43349e+01 -9.10473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42748e+04 -1.52129e+04 -1.25275e+05 3.11073e+04 -9.41673e+04 Temperature Pressure (bar) Constr. rmsd 2.97557e+02 -2.92067e+01 1.93863e-04 DD step 11161999 load imb.: force 19.7% Step Time Lambda 11162000 223240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03852e+03 1.22877e+04 3.94791e+01 8.86273e+01 -9.06313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53657e+04 -1.53824e+04 -1.25925e+05 3.18024e+04 -9.41228e+04 Temperature Pressure (bar) Constr. rmsd 3.04205e+02 -3.77360e+00 1.91733e-04 DD step 11162499 load imb.: force 18.7% Step Time Lambda 11162500 223250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18838e+03 1.21840e+04 2.41684e+01 6.27674e+01 -9.15636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48540e+04 -1.52821e+04 -1.26240e+05 3.18406e+04 -9.43997e+04 Temperature Pressure (bar) Constr. rmsd 3.04571e+02 2.57918e+01 2.02273e-04 DD step 11162999 load imb.: force 17.8% Step Time Lambda 11163000 223260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07285e+03 1.21812e+04 3.53489e+01 7.35682e+01 -9.12316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45295e+04 -1.52067e+04 -1.25605e+05 3.21602e+04 -9.34447e+04 Temperature Pressure (bar) Constr. rmsd 3.07628e+02 5.45365e+00 2.10512e-04 DD step 11163499 load imb.: force 16.2% Step Time Lambda 11163500 223270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05578e+03 1.20833e+04 2.87666e+01 5.99091e+01 -9.10784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44321e+04 -1.51790e+04 -1.25462e+05 3.12597e+04 -9.42021e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 4.64929e+01 1.93367e-04 DD step 11163999 load imb.: force 17.7% Step Time Lambda 11164000 223280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10332e+03 1.22322e+04 2.04855e+01 7.54721e+01 -9.12927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51542e+04 -1.54007e+04 -1.26416e+05 3.13972e+04 -9.50190e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 7.69712e+01 1.95943e-04 DD step 11164499 load imb.: force 20.9% Step Time Lambda 11164500 223290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08601e+03 1.22639e+04 4.19631e+01 7.15793e+01 -9.13223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56883e+04 -1.53253e+04 -1.26872e+05 3.14825e+04 -9.53899e+04 Temperature Pressure (bar) Constr. rmsd 3.01145e+02 -1.29761e+01 2.06536e-04 DD step 11164999 load imb.: force 20.0% Step Time Lambda 11165000 223300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07342e+03 1.21417e+04 3.60783e+01 5.87595e+01 -9.05923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50510e+04 -1.51879e+04 -1.25521e+05 3.12940e+04 -9.42273e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 6.18340e+01 2.00209e-04 DD step 11165499 load imb.: force 23.0% Step Time Lambda 11165500 223310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04566e+03 1.20912e+04 2.72768e+01 6.42319e+01 -9.11316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45591e+04 -1.51085e+04 -1.25571e+05 3.12353e+04 -9.43356e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 9.14425e+01 1.96476e-04 DD step 11165999 load imb.: force 20.0% Step Time Lambda 11166000 223320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03621e+03 1.22809e+04 3.70937e+01 5.05622e+01 -9.09153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49891e+04 -1.52589e+04 -1.25759e+05 3.16969e+04 -9.40616e+04 Temperature Pressure (bar) Constr. rmsd 3.03197e+02 -2.97213e+01 2.02629e-04 DD step 11166499 load imb.: force 18.1% Step Time Lambda 11166500 223330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00170e+03 1.21102e+04 2.34286e+01 6.51683e+01 -9.07285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42334e+04 -1.51949e+04 -1.24956e+05 3.14753e+04 -9.34810e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 1.28081e+01 1.92241e-04 DD step 11166999 load imb.: force 18.3% Step Time Lambda 11167000 223340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98943e+03 1.22646e+04 2.42394e+01 5.34615e+01 -9.09090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46042e+04 -1.51355e+04 -1.25317e+05 3.14764e+04 -9.38406e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 2.63258e+01 2.02335e-04 DD step 11167499 load imb.: force 16.8% Step Time Lambda 11167500 223350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05025e+03 1.22386e+04 2.75425e+01 5.95419e+01 -9.11271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44412e+04 -1.52491e+04 -1.25441e+05 3.14736e+04 -9.39678e+04 Temperature Pressure (bar) Constr. rmsd 3.01060e+02 9.76350e+01 2.03189e-04 DD step 11167999 load imb.: force 19.1% Step Time Lambda 11168000 223360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82107e+03 1.20822e+04 3.13191e+01 6.69006e+01 -9.12391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42382e+04 -1.50111e+04 -1.25487e+05 3.15140e+04 -9.39728e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 2.53038e+00 1.94993e-04 DD step 11168499 load imb.: force 17.9% Step Time Lambda 11168500 223370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19178e+03 1.23199e+04 2.85310e+01 5.37776e+01 -9.11436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49864e+04 -1.52826e+04 -1.25819e+05 3.20801e+04 -9.37386e+04 Temperature Pressure (bar) Constr. rmsd 3.06862e+02 -6.55280e+01 1.96152e-04 DD step 11168999 load imb.: force 18.3% Step Time Lambda 11169000 223380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25690e+03 1.21206e+04 1.87520e+01 7.04905e+01 -9.09983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51390e+04 -1.53590e+04 -1.26030e+05 3.13346e+04 -9.46949e+04 Temperature Pressure (bar) Constr. rmsd 2.99731e+02 4.94816e+01 2.07934e-04 DD step 11169499 load imb.: force 17.3% Step Time Lambda 11169500 223390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26110e+03 1.22937e+04 3.94475e+01 6.76713e+01 -9.14063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47456e+04 -1.55119e+04 -1.26002e+05 3.10786e+04 -9.49233e+04 Temperature Pressure (bar) Constr. rmsd 2.97282e+02 -4.04354e-01 2.03629e-04 DD step 11169999 load imb.: force 19.2% Step Time Lambda 11170000 223400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30510e+03 1.21693e+04 3.58757e+01 6.77553e+01 -9.16451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47355e+04 -1.53121e+04 -1.26115e+05 3.15605e+04 -9.45542e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 2.37078e+01 2.03377e-04 DD step 11170499 load imb.: force 17.7% Step Time Lambda 11170500 223410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36121e+03 1.26225e+04 3.53887e+01 4.44017e+01 -9.10894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53502e+04 -1.56190e+04 -1.25995e+05 3.12737e+04 -9.47213e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 3.59339e+01 2.05227e-04 DD step 11170999 load imb.: force 17.9% Step Time Lambda 11171000 223420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94805e+03 1.23974e+04 2.11749e+01 4.37805e+01 -9.13148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47304e+04 -1.53351e+04 -1.25970e+05 3.08736e+04 -9.50964e+04 Temperature Pressure (bar) Constr. rmsd 2.95321e+02 -8.36253e+01 1.91040e-04 DD step 11171499 load imb.: force 17.3% Step Time Lambda 11171500 223430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19181e+03 1.18890e+04 2.42220e+01 7.27585e+01 -9.11215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43072e+04 -1.52667e+04 -1.25518e+05 3.16439e+04 -9.38737e+04 Temperature Pressure (bar) Constr. rmsd 3.02690e+02 -4.31854e+01 1.95517e-04 DD step 11171999 load imb.: force 17.3% Step Time Lambda 11172000 223440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05196e+03 1.22617e+04 3.46425e+01 5.02771e+01 -9.13800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50551e+04 -1.52891e+04 -1.26326e+05 3.14538e+04 -9.48718e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 3.44338e+01 2.05900e-04 DD step 11172499 load imb.: force 17.1% Step Time Lambda 11172500 223450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16585e+03 1.19514e+04 2.73284e+01 6.21175e+01 -9.14484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44991e+04 -1.52099e+04 -1.25951e+05 3.12257e+04 -9.47250e+04 Temperature Pressure (bar) Constr. rmsd 2.98689e+02 1.91100e+01 1.95071e-04 DD step 11172999 load imb.: force 17.1% Step Time Lambda 11173000 223460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14090e+03 1.23544e+04 2.82611e+01 5.92926e+01 -9.13706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57813e+04 -1.54724e+04 -1.27041e+05 3.17072e+04 -9.53342e+04 Temperature Pressure (bar) Constr. rmsd 3.03295e+02 2.32249e+01 2.11724e-04 DD step 11173499 load imb.: force 21.6% Step Time Lambda 11173500 223470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04408e+03 1.23211e+04 2.81061e+01 6.06142e+01 -9.08793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52073e+04 -1.53739e+04 -1.26007e+05 3.09958e+04 -9.50108e+04 Temperature Pressure (bar) Constr. rmsd 2.96490e+02 2.86919e+01 1.98500e-04 DD step 11173999 load imb.: force 19.3% Step Time Lambda 11174000 223480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11782e+03 1.23442e+04 2.54038e+01 6.91289e+01 -9.10518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45311e+04 -1.53745e+04 -1.25401e+05 3.12299e+04 -9.41711e+04 Temperature Pressure (bar) Constr. rmsd 2.98729e+02 -5.82804e+01 1.90376e-04 DD step 11174499 load imb.: force 20.0% Step Time Lambda 11174500 223490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23301e+03 1.23019e+04 3.02411e+01 5.61406e+01 -9.12086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44513e+04 -1.52191e+04 -1.25258e+05 3.13362e+04 -9.39215e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 -5.45882e+01 1.88509e-04 DD step 11174999 load imb.: force 21.6% Step Time Lambda 11175000 223500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95879e+03 1.20957e+04 2.08910e+01 6.34683e+01 -9.11181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47786e+04 -1.51955e+04 -1.25953e+05 3.18169e+04 -9.41365e+04 Temperature Pressure (bar) Constr. rmsd 3.04345e+02 8.49125e+01 1.99730e-04 DD step 11175499 load imb.: force 18.3% Step Time Lambda 11175500 223510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74216e+03 1.22179e+04 3.46092e+01 6.50086e+01 -9.11267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43596e+04 -1.51929e+04 -1.25620e+05 3.15047e+04 -9.41148e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 1.31881e+01 2.04278e-04 DD step 11175999 load imb.: force 24.1% Step Time Lambda 11176000 223520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12977e+03 1.21446e+04 3.35997e+01 5.62340e+01 -9.06569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45957e+04 -1.52471e+04 -1.25136e+05 3.13424e+04 -9.37932e+04 Temperature Pressure (bar) Constr. rmsd 2.99805e+02 -6.91050e+01 1.92593e-04 DD step 11176499 load imb.: force 18.8% Step Time Lambda 11176500 223530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83443e+03 1.22206e+04 2.07977e+01 5.15229e+01 -9.07682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53194e+04 -1.52635e+04 -1.26224e+05 3.12245e+04 -9.49992e+04 Temperature Pressure (bar) Constr. rmsd 2.98677e+02 4.71098e+01 2.05224e-04 DD step 11176999 load imb.: force 18.8% Step Time Lambda 11177000 223540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28311e+03 1.19536e+04 3.18581e+01 6.71378e+01 -9.12570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45056e+04 -1.53297e+04 -1.25757e+05 3.11284e+04 -9.46281e+04 Temperature Pressure (bar) Constr. rmsd 2.97759e+02 -5.63371e+01 1.84392e-04 DD step 11177499 load imb.: force 20.0% Step Time Lambda 11177500 223550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02337e+03 1.21399e+04 3.66539e+01 6.63277e+01 -9.11993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48066e+04 -1.52206e+04 -1.25960e+05 3.18101e+04 -9.41502e+04 Temperature Pressure (bar) Constr. rmsd 3.04279e+02 4.14697e+01 1.97735e-04 DD step 11177999 load imb.: force 18.0% Step Time Lambda 11178000 223560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16030e+03 1.23221e+04 2.86320e+01 7.04170e+01 -9.11326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52845e+04 -1.54511e+04 -1.26287e+05 3.16426e+04 -9.46443e+04 Temperature Pressure (bar) Constr. rmsd 3.02677e+02 -1.27733e+01 1.97773e-04 DD step 11178499 load imb.: force 18.7% Step Time Lambda 11178500 223570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81377e+03 1.19902e+04 3.20623e+01 5.89463e+01 -9.15713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41738e+04 -1.49320e+04 -1.25782e+05 3.14090e+04 -9.43731e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 8.32181e+01 2.02338e-04 DD step 11178999 load imb.: force 17.4% Step Time Lambda 11179000 223580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01475e+03 1.22426e+04 3.77925e+01 5.64980e+01 -9.12777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43812e+04 -1.51968e+04 -1.25504e+05 3.12999e+04 -9.42041e+04 Temperature Pressure (bar) Constr. rmsd 2.99399e+02 -1.17154e+02 1.88776e-04 DD step 11179499 load imb.: force 17.5% Step Time Lambda 11179500 223590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10253e+03 1.22689e+04 2.24872e+01 6.51636e+01 -9.13827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45708e+04 -1.52762e+04 -1.25771e+05 3.14718e+04 -9.42988e+04 Temperature Pressure (bar) Constr. rmsd 3.01043e+02 1.05763e+02 2.02279e-04 DD step 11179999 load imb.: force 19.6% Step Time Lambda 11180000 223600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09463e+03 1.22280e+04 3.34119e+01 6.39160e+01 -9.14971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45225e+04 -1.52696e+04 -1.25869e+05 3.12435e+04 -9.46258e+04 Temperature Pressure (bar) Constr. rmsd 2.98859e+02 9.41504e+01 1.88057e-04 DD step 11180499 load imb.: force 19.8% Step Time Lambda 11180500 223610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28793e+03 1.19550e+04 3.47885e+01 4.35915e+01 -9.16104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41686e+04 -1.52441e+04 -1.25702e+05 3.06369e+04 -9.50650e+04 Temperature Pressure (bar) Constr. rmsd 2.93056e+02 -3.22891e+00 1.89899e-04 DD step 11180999 load imb.: force 18.2% Step Time Lambda 11181000 223620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95208e+03 1.21751e+04 3.33840e+01 6.64072e+01 -9.10836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50517e+04 -1.52673e+04 -1.26176e+05 3.15237e+04 -9.46520e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 3.75291e+01 1.96991e-04 DD step 11181499 load imb.: force 16.3% Step Time Lambda 11181500 223630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09736e+03 1.21882e+04 2.25026e+01 3.32349e+01 -9.12725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45440e+04 -1.53738e+04 -1.25849e+05 3.13766e+04 -9.44723e+04 Temperature Pressure (bar) Constr. rmsd 3.00132e+02 -8.28959e+01 1.91919e-04 DD step 11181999 load imb.: force 18.5% Step Time Lambda 11182000 223640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12582e+03 1.25675e+04 4.33848e+01 5.27542e+01 -9.13848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46785e+04 -1.54566e+04 -1.25730e+05 3.14001e+04 -9.43304e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -7.55585e+00 2.00249e-04 DD step 11182499 load imb.: force 18.2% Step Time Lambda 11182500 223650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08226e+03 1.21571e+04 3.59175e+01 4.98840e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46235e+04 -1.51227e+04 -1.25611e+05 3.12435e+04 -9.43680e+04 Temperature Pressure (bar) Constr. rmsd 2.98859e+02 1.34386e+01 1.87484e-04 DD step 11182999 load imb.: force 18.0% Step Time Lambda 11183000 223660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99514e+03 1.22008e+04 3.24173e+01 5.39616e+01 -9.11383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49969e+04 -1.52880e+04 -1.26141e+05 3.11648e+04 -9.49762e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 -7.88554e-01 1.95186e-04 DD step 11183499 load imb.: force 21.6% Step Time Lambda 11183500 223670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26026e+03 1.23182e+04 2.53286e+01 5.52291e+01 -9.13380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51560e+04 -1.53053e+04 -1.26140e+05 3.13165e+04 -9.48237e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 7.80907e+00 2.08656e-04 DD step 11183999 load imb.: force 18.6% Step Time Lambda 11184000 223680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17234e+03 1.22914e+04 2.29390e+01 6.65076e+01 -9.15779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48654e+04 -1.52928e+04 -1.26183e+05 3.17694e+04 -9.44135e+04 Temperature Pressure (bar) Constr. rmsd 3.03889e+02 -2.97748e+01 1.95247e-04 DD step 11184499 load imb.: force 16.8% Step Time Lambda 11184500 223690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29169e+03 1.20638e+04 2.59100e+01 4.90301e+01 -9.10807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41246e+04 -1.52797e+04 -1.25055e+05 3.12517e+04 -9.38029e+04 Temperature Pressure (bar) Constr. rmsd 2.98938e+02 -5.33252e+01 2.00209e-04 DD step 11184999 load imb.: force 18.9% Step Time Lambda 11185000 223700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07965e+03 1.21674e+04 2.30192e+01 4.99540e+01 -9.11066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44815e+04 -1.52347e+04 -1.25503e+05 3.17221e+04 -9.37807e+04 Temperature Pressure (bar) Constr. rmsd 3.03438e+02 -6.98187e+01 2.04339e-04 DD step 11185499 load imb.: force 18.2% Step Time Lambda 11185500 223710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06250e+03 1.23015e+04 3.20515e+01 5.55554e+01 -9.09746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53320e+04 -1.52830e+04 -1.26138e+05 3.14970e+04 -9.46411e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 5.07505e+01 2.04801e-04 DD step 11185999 load imb.: force 16.4% Step Time Lambda 11186000 223720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17346e+03 1.21941e+04 3.38316e+01 5.51997e+01 -9.16143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52391e+04 -1.54296e+04 -1.26826e+05 3.12863e+04 -9.55401e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 -2.20772e+01 2.12043e-04 DD step 11186499 load imb.: force 19.8% Step Time Lambda 11186500 223730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09673e+03 1.23134e+04 3.80578e+01 7.28709e+01 -9.11249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48587e+04 -1.53228e+04 -1.25785e+05 3.10474e+04 -9.47379e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 4.54785e+00 1.87435e-04 DD step 11186999 load imb.: force 19.9% Step Time Lambda 11187000 223740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83947e+03 1.23048e+04 3.64115e+01 8.06384e+01 -9.11614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44570e+04 -1.51848e+04 -1.25542e+05 3.15818e+04 -9.39601e+04 Temperature Pressure (bar) Constr. rmsd 3.02095e+02 -1.03548e+02 1.88120e-04 DD step 11187499 load imb.: force 18.6% Step Time Lambda 11187500 223750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31320e+03 1.26173e+04 3.24776e+01 5.66453e+01 -9.15903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54044e+04 -1.56044e+04 -1.26579e+05 3.14991e+04 -9.50803e+04 Temperature Pressure (bar) Constr. rmsd 3.01304e+02 -5.28897e+01 1.94802e-04 DD step 11187999 load imb.: force 20.7% Step Time Lambda 11188000 223760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95466e+03 1.21398e+04 3.03047e+01 5.57027e+01 -9.05737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47747e+04 -1.51081e+04 -1.25276e+05 3.12520e+04 -9.40241e+04 Temperature Pressure (bar) Constr. rmsd 2.98941e+02 4.47440e+01 1.91325e-04 DD step 11188499 load imb.: force 21.3% Step Time Lambda 11188500 223770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96604e+03 1.21347e+04 3.56458e+01 6.97684e+01 -9.14065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44100e+04 -1.52527e+04 -1.25863e+05 3.11076e+04 -9.47554e+04 Temperature Pressure (bar) Constr. rmsd 2.97560e+02 -4.10415e+01 1.95711e-04 DD step 11188999 load imb.: force 20.4% Step Time Lambda 11189000 223780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03937e+03 1.22820e+04 3.25018e+01 5.20210e+01 -9.11477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45911e+04 -1.52133e+04 -1.25546e+05 3.15860e+04 -9.39602e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 -3.24510e+00 1.96689e-04 DD step 11189499 load imb.: force 18.8% Step Time Lambda 11189500 223790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11437e+03 1.19475e+04 1.55681e+01 7.02701e+01 -9.11577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47871e+04 -1.52112e+04 -1.26008e+05 3.11941e+04 -9.48143e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 5.96492e+01 1.97179e-04 DD step 11189999 load imb.: force 22.0% Step Time Lambda 11190000 223800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13009e+03 1.24134e+04 4.25040e+01 6.65788e+01 -9.17586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46464e+04 -1.52986e+04 -1.26051e+05 3.16198e+04 -9.44313e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 7.64059e+01 1.96384e-04 DD step 11190499 load imb.: force 18.8% Step Time Lambda 11190500 223810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97219e+03 1.21475e+04 1.91410e+01 7.62466e+01 -9.11228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45829e+04 -1.51435e+04 -1.25634e+05 3.12674e+04 -9.43667e+04 Temperature Pressure (bar) Constr. rmsd 2.99088e+02 -5.50257e+00 1.91079e-04 DD step 11190999 load imb.: force 18.5% Step Time Lambda 11191000 223820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10351e+03 1.21739e+04 2.18723e+01 5.44972e+01 -9.16528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42546e+04 -1.52386e+04 -1.25792e+05 3.13424e+04 -9.44498e+04 Temperature Pressure (bar) Constr. rmsd 2.99805e+02 -3.80727e+01 1.85912e-04 DD step 11191499 load imb.: force 21.8% Step Time Lambda 11191500 223830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06028e+03 1.21656e+04 2.34794e+01 5.52024e+01 -9.08322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46777e+04 -1.51429e+04 -1.25348e+05 3.09099e+04 -9.44384e+04 Temperature Pressure (bar) Constr. rmsd 2.95669e+02 1.16214e+01 1.94070e-04 DD step 11191999 load imb.: force 18.8% Step Time Lambda 11192000 223840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00137e+03 1.21452e+04 3.73254e+01 8.32362e+01 -9.11748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50776e+04 -1.52022e+04 -1.26187e+05 3.14273e+04 -9.47601e+04 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 3.70601e+01 2.02558e-04 DD step 11192499 load imb.: force 18.0% Step Time Lambda 11192500 223850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09981e+03 1.21309e+04 4.24917e+01 5.78027e+01 -9.11983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50656e+04 -1.52196e+04 -1.26153e+05 3.15229e+04 -9.46297e+04 Temperature Pressure (bar) Constr. rmsd 3.01532e+02 -1.98883e+01 2.02658e-04 DD step 11192999 load imb.: force 19.6% Step Time Lambda 11193000 223860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01025e+03 1.21732e+04 3.11272e+01 4.95892e+01 -9.14028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45885e+04 -1.52034e+04 -1.25930e+05 3.10721e+04 -9.48584e+04 Temperature Pressure (bar) Constr. rmsd 2.97219e+02 -1.17100e+02 1.94348e-04 DD step 11193499 load imb.: force 17.1% Step Time Lambda 11193500 223870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03543e+03 1.22042e+04 2.80538e+01 4.76461e+01 -9.12116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40408e+04 -1.52691e+04 -1.25206e+05 3.11717e+04 -9.40345e+04 Temperature Pressure (bar) Constr. rmsd 2.98173e+02 -1.00449e+02 1.92156e-04 DD step 11193999 load imb.: force 16.4% Step Time Lambda 11194000 223880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17445e+03 1.22757e+04 3.23310e+01 5.81012e+01 -9.10830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48313e+04 -1.53059e+04 -1.25680e+05 3.12365e+04 -9.44431e+04 Temperature Pressure (bar) Constr. rmsd 2.98793e+02 9.34163e+01 2.08620e-04 DD step 11194499 load imb.: force 17.3% Step Time Lambda 11194500 223890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06367e+03 1.20813e+04 3.03858e+01 7.14459e+01 -9.10836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44451e+04 -1.52027e+04 -1.25485e+05 3.12657e+04 -9.42190e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 -7.11335e+01 2.04533e-04 DD step 11194999 load imb.: force 15.8% Step Time Lambda 11195000 223900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00615e+03 1.22749e+04 2.96586e+01 5.88693e+01 -9.07194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50650e+04 -1.51879e+04 -1.25603e+05 3.15211e+04 -9.40816e+04 Temperature Pressure (bar) Constr. rmsd 3.01515e+02 -3.88025e+01 1.91005e-04 DD step 11195499 load imb.: force 17.1% Step Time Lambda 11195500 223910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03983e+03 1.22712e+04 2.28850e+01 6.12491e+01 -9.15450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41594e+04 -1.52334e+04 -1.25543e+05 3.19236e+04 -9.36191e+04 Temperature Pressure (bar) Constr. rmsd 3.05365e+02 -3.82361e+01 1.97057e-04 DD step 11195999 load imb.: force 18.9% Step Time Lambda 11196000 223920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13453e+03 1.23527e+04 3.46307e+01 6.38581e+01 -9.10756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50484e+04 -1.53948e+04 -1.25933e+05 3.08966e+04 -9.50365e+04 Temperature Pressure (bar) Constr. rmsd 2.95541e+02 -1.50926e+02 1.94409e-04 DD step 11196499 load imb.: force 21.1% Step Time Lambda 11196500 223930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00592e+03 1.22911e+04 3.73263e+01 4.05644e+01 -9.13094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49842e+04 -1.53452e+04 -1.26264e+05 3.13296e+04 -9.49343e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 -3.12711e+01 2.05166e-04 DD step 11196999 load imb.: force 17.0% Step Time Lambda 11197000 223940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15110e+03 1.22825e+04 4.12286e+01 5.67512e+01 -9.14714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45031e+04 -1.52884e+04 -1.25731e+05 3.14249e+04 -9.43064e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 -1.13580e+02 1.97229e-04 DD step 11197499 load imb.: force 20.2% Step Time Lambda 11197500 223950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04777e+03 1.20395e+04 2.89121e+01 3.96463e+01 -9.14521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44582e+04 -1.52179e+04 -1.25972e+05 3.19194e+04 -9.40529e+04 Temperature Pressure (bar) Constr. rmsd 3.05324e+02 -1.73619e+01 1.97608e-04 DD step 11197999 load imb.: force 18.9% Step Time Lambda 11198000 223960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91078e+03 1.21454e+04 2.48799e+01 5.35851e+01 -9.11324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48470e+04 -1.51310e+04 -1.25976e+05 3.10356e+04 -9.49401e+04 Temperature Pressure (bar) Constr. rmsd 2.96871e+02 2.46418e+01 1.95508e-04 DD step 11198499 load imb.: force 17.4% Step Time Lambda 11198500 223970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05562e+03 1.20726e+04 2.88039e+01 6.23634e+01 -9.14215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46639e+04 -1.52861e+04 -1.26152e+05 3.11933e+04 -9.49588e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 6.98661e+01 2.06252e-04 DD step 11198999 load imb.: force 18.7% Step Time Lambda 11199000 223980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89766e+03 1.22814e+04 4.39165e+01 5.53702e+01 -9.06691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39986e+04 -1.51551e+04 -1.24544e+05 3.15440e+04 -9.30004e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 4.61242e+01 2.01927e-04 DD step 11199499 load imb.: force 16.7% Step Time Lambda 11199500 223990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27973e+03 1.22456e+04 2.73589e+01 5.21116e+01 -9.17181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45938e+04 -1.52805e+04 -1.25988e+05 3.13472e+04 -9.46404e+04 Temperature Pressure (bar) Constr. rmsd 2.99851e+02 -7.47945e+01 1.97518e-04 DD step 11199999 load imb.: force 19.1% Step Time Lambda 11200000 224000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97979e+03 1.23007e+04 3.17580e+01 7.52174e+01 -9.11617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53975e+04 -1.53618e+04 -1.26533e+05 3.16221e+04 -9.49114e+04 Temperature Pressure (bar) Constr. rmsd 3.02480e+02 2.07181e+01 2.04753e-04 DD step 11200499 load imb.: force 20.6% Step Time Lambda 11200500 224010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96249e+03 1.21058e+04 3.23193e+01 5.98599e+01 -9.12065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44522e+04 -1.50769e+04 -1.25575e+05 3.13055e+04 -9.42696e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 -3.59786e+01 2.05796e-04 DD step 11200999 load imb.: force 20.7% Step Time Lambda 11201000 224020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16492e+03 1.24819e+04 2.77289e+01 4.75199e+01 -9.08635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51575e+04 -1.54576e+04 -1.25756e+05 3.09349e+04 -9.48216e+04 Temperature Pressure (bar) Constr. rmsd 2.95907e+02 5.44725e+01 1.86893e-04 DD step 11201499 load imb.: force 20.5% Step Time Lambda 11201500 224030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99935e+03 1.22504e+04 3.96653e+01 6.40291e+01 -9.09485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50287e+04 -1.52350e+04 -1.25859e+05 3.14678e+04 -9.43909e+04 Temperature Pressure (bar) Constr. rmsd 3.01005e+02 6.02463e+00 1.95958e-04 DD step 11201999 load imb.: force 19.1% Step Time Lambda 11202000 224040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95835e+03 1.22600e+04 4.06675e+01 4.82667e+01 -9.08881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48009e+04 -1.51627e+04 -1.25544e+05 3.09051e+04 -9.46393e+04 Temperature Pressure (bar) Constr. rmsd 2.95623e+02 -1.45702e+02 1.88905e-04 DD step 11202499 load imb.: force 19.5% Step Time Lambda 11202500 224050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97636e+03 1.23869e+04 2.41278e+01 5.88016e+01 -9.11175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50079e+04 -1.51669e+04 -1.25846e+05 3.13510e+04 -9.44952e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 1.51041e+01 2.01910e-04 DD step 11202999 load imb.: force 20.8% Step Time Lambda 11203000 224060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07566e+03 1.20936e+04 2.79939e+01 5.87920e+01 -9.08902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50226e+04 -1.52359e+04 -1.25893e+05 3.18733e+04 -9.40194e+04 Temperature Pressure (bar) Constr. rmsd 3.04884e+02 1.66698e+02 2.10900e-04 DD step 11203499 load imb.: force 18.4% Step Time Lambda 11203500 224070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07406e+03 1.23055e+04 1.99503e+01 5.89589e+01 -9.08774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51967e+04 -1.53002e+04 -1.25916e+05 3.16064e+04 -9.43094e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 1.09459e+02 1.93270e-04 DD step 11203999 load imb.: force 22.2% Step Time Lambda 11204000 224080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13681e+03 1.22197e+04 1.68422e+01 4.89182e+01 -9.16483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45479e+04 -1.52585e+04 -1.26032e+05 3.13730e+04 -9.46594e+04 Temperature Pressure (bar) Constr. rmsd 3.00098e+02 6.44422e+01 2.03509e-04 DD step 11204499 load imb.: force 23.5% Step Time Lambda 11204500 224090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01975e+03 1.24403e+04 1.68405e+01 3.17847e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47369e+04 -1.52768e+04 -1.25588e+05 3.15233e+04 -9.40644e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 6.22625e+01 2.05970e-04 DD step 11204999 load imb.: force 23.5% Step Time Lambda 11205000 224100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93111e+03 1.23287e+04 2.60809e+01 5.97244e+01 -9.15142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54137e+04 -1.52543e+04 -1.26837e+05 3.09795e+04 -9.58571e+04 Temperature Pressure (bar) Constr. rmsd 2.96334e+02 -2.18377e+01 1.85537e-04 DD step 11205499 load imb.: force 18.1% Step Time Lambda 11205500 224110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26111e+03 1.22117e+04 3.26157e+01 5.87085e+01 -9.08255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51874e+04 -1.53453e+04 -1.25794e+05 3.11594e+04 -9.46347e+04 Temperature Pressure (bar) Constr. rmsd 2.98055e+02 -1.01797e+02 1.92929e-04 DD step 11205999 load imb.: force 22.1% Step Time Lambda 11206000 224120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17615e+03 1.24294e+04 1.97946e+01 6.54093e+01 -9.14309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47872e+04 -1.53122e+04 -1.25840e+05 3.09594e+04 -9.48801e+04 Temperature Pressure (bar) Constr. rmsd 2.96142e+02 -4.98938e+01 1.92639e-04 DD step 11206499 load imb.: force 21.3% Step Time Lambda 11206500 224130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12263e+03 1.21287e+04 2.56126e+01 4.64494e+01 -9.14102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46537e+04 -1.52299e+04 -1.25970e+05 3.16327e+04 -9.43377e+04 Temperature Pressure (bar) Constr. rmsd 3.02582e+02 2.67458e+01 2.01202e-04 DD step 11206999 load imb.: force 19.9% Step Time Lambda 11207000 224140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07685e+03 1.23023e+04 1.62063e+01 7.46855e+01 -9.13437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46744e+04 -1.52820e+04 -1.25830e+05 3.17567e+04 -9.40733e+04 Temperature Pressure (bar) Constr. rmsd 3.03768e+02 7.58291e+01 1.97531e-04 DD step 11207499 load imb.: force 19.3% Step Time Lambda 11207500 224150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98913e+03 1.21475e+04 2.00269e+01 5.78222e+01 -9.12204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51626e+04 -1.52395e+04 -1.26408e+05 3.14078e+04 -9.50003e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -9.75801e+01 1.88108e-04 DD step 11207999 load imb.: force 21.9% Step Time Lambda 11208000 224160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06298e+03 1.21087e+04 3.29112e+01 4.56531e+01 -9.08289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50926e+04 -1.51950e+04 -1.25866e+05 3.11117e+04 -9.47547e+04 Temperature Pressure (bar) Constr. rmsd 2.97598e+02 8.05286e+01 2.02869e-04 DD step 11208499 load imb.: force 17.9% Step Time Lambda 11208500 224170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12662e+03 1.20992e+04 3.39255e+01 7.23481e+01 -9.17601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38453e+04 -1.50767e+04 -1.25350e+05 3.14622e+04 -9.38878e+04 Temperature Pressure (bar) Constr. rmsd 3.00952e+02 4.68682e+01 1.95775e-04 DD step 11208999 load imb.: force 18.0% Step Time Lambda 11209000 224180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07491e+03 1.24281e+04 3.10200e+01 4.73072e+01 -9.12500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52683e+04 -1.53345e+04 -1.26271e+05 3.14128e+04 -9.48587e+04 Temperature Pressure (bar) Constr. rmsd 3.00478e+02 -5.69227e+01 1.92627e-04 DD step 11209499 load imb.: force 16.9% Step Time Lambda 11209500 224190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10915e+03 1.21941e+04 2.35470e+01 5.67495e+01 -9.03051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51772e+04 -1.51859e+04 -1.25285e+05 3.10503e+04 -9.42343e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 -6.48746e+00 1.91649e-04 DD step 11209999 load imb.: force 17.4% Step Time Lambda 11210000 224200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16005e+03 1.24793e+04 2.32679e+01 5.57273e+01 -9.12598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54089e+04 -1.52532e+04 -1.26204e+05 3.12786e+04 -9.49250e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 -3.50547e+01 1.91279e-04 DD step 11210499 load imb.: force 17.7% Step Time Lambda 11210500 224210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14273e+03 1.20105e+04 4.32346e+01 5.15753e+01 -9.09337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43846e+04 -1.51975e+04 -1.25268e+05 3.13612e+04 -9.39066e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 6.63468e+01 1.86259e-04 DD step 11210999 load imb.: force 20.1% Step Time Lambda 11211000 224220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12692e+03 1.22076e+04 1.93814e+01 5.19211e+01 -9.17261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42419e+04 -1.53430e+04 -1.25905e+05 3.13279e+04 -9.45774e+04 Temperature Pressure (bar) Constr. rmsd 2.99666e+02 -5.08731e+01 1.93188e-04 DD step 11211499 load imb.: force 17.8% Step Time Lambda 11211500 224230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81149e+03 1.22272e+04 1.84177e+01 6.44249e+01 -9.09440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43043e+04 -1.51928e+04 -1.25320e+05 3.09148e+04 -9.44048e+04 Temperature Pressure (bar) Constr. rmsd 2.95715e+02 -7.54330e+01 1.99815e-04 DD step 11211999 load imb.: force 21.2% Step Time Lambda 11212000 224240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20151e+03 1.24051e+04 3.79467e+01 7.40858e+01 -9.09087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51974e+04 -1.53683e+04 -1.25756e+05 3.18034e+04 -9.39524e+04 Temperature Pressure (bar) Constr. rmsd 3.04215e+02 9.08391e+01 1.94558e-04 DD step 11212499 load imb.: force 19.8% Step Time Lambda 11212500 224250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03940e+03 1.23408e+04 2.96016e+01 6.64794e+01 -9.11761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48645e+04 -1.51987e+04 -1.25763e+05 3.14876e+04 -9.42753e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 -1.99898e+01 2.08483e-04 DD step 11212999 load imb.: force 22.3% Step Time Lambda 11213000 224260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04243e+03 1.21112e+04 2.40227e+01 7.95575e+01 -9.14344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50618e+04 -1.52231e+04 -1.26462e+05 3.15141e+04 -9.49479e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 7.59410e+01 1.96549e-04 DD step 11213499 load imb.: force 21.3% Step Time Lambda 11213500 224270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94590e+03 1.23626e+04 2.05460e+01 8.73654e+01 -9.14346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51090e+04 -1.53206e+04 -1.26448e+05 3.17376e+04 -9.47102e+04 Temperature Pressure (bar) Constr. rmsd 3.03586e+02 -3.00217e+01 1.90671e-04 DD step 11213999 load imb.: force 20.6% Step Time Lambda 11214000 224280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05634e+03 1.22920e+04 3.06813e+01 6.44459e+01 -9.11420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50571e+04 -1.53346e+04 -1.26090e+05 3.12501e+04 -9.48401e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 -4.25074e+01 1.93290e-04 DD step 11214499 load imb.: force 20.1% Step Time Lambda 11214500 224290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29553e+03 1.22003e+04 2.77081e+01 6.50855e+01 -9.14477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46180e+04 -1.53159e+04 -1.25793e+05 3.13221e+04 -9.44708e+04 Temperature Pressure (bar) Constr. rmsd 2.99611e+02 -8.43961e+01 1.93031e-04 DD step 11214999 load imb.: force 17.5% Step Time Lambda 11215000 224300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13250e+03 1.21758e+04 4.21416e+01 6.25339e+01 -9.14679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47426e+04 -1.52796e+04 -1.26077e+05 3.14230e+04 -9.46542e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 -1.02227e+01 1.99412e-04 DD step 11215499 load imb.: force 19.8% Step Time Lambda 11215500 224310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02963e+03 1.25774e+04 3.76417e+01 5.34613e+01 -9.11857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49666e+04 -1.54184e+04 -1.25873e+05 3.07347e+04 -9.51379e+04 Temperature Pressure (bar) Constr. rmsd 2.93992e+02 -1.81246e+01 1.99767e-04 DD step 11215999 load imb.: force 20.4% Step Time Lambda 11216000 224320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14905e+03 1.24041e+04 2.01990e+01 7.10474e+01 -9.11863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52512e+04 -1.55172e+04 -1.26310e+05 3.08268e+04 -9.54835e+04 Temperature Pressure (bar) Constr. rmsd 2.94874e+02 7.58994e+01 1.92720e-04 DD step 11216499 load imb.: force 19.3% Step Time Lambda 11216500 224330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99743e+03 1.23263e+04 1.75717e+01 6.81547e+01 -9.09465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48957e+04 -1.53632e+04 -1.25796e+05 3.11549e+04 -9.46411e+04 Temperature Pressure (bar) Constr. rmsd 2.98012e+02 -1.24010e+02 2.05473e-04 DD step 11216999 load imb.: force 16.9% Step Time Lambda 11217000 224340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05103e+03 1.23304e+04 4.19129e+01 1.01999e+02 -9.16378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41904e+04 -1.51295e+04 -1.25432e+05 3.12412e+04 -9.41911e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 -6.47832e+01 2.07916e-04 DD step 11217499 load imb.: force 19.5% Step Time Lambda 11217500 224350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95440e+03 1.22502e+04 3.24618e+01 5.51040e+01 -9.09914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47837e+04 -1.52575e+04 -1.25740e+05 3.15372e+04 -9.42031e+04 Temperature Pressure (bar) Constr. rmsd 3.01669e+02 2.06730e+01 1.96658e-04 DD step 11217999 load imb.: force 19.7% Step Time Lambda 11218000 224360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21943e+03 1.24382e+04 1.94270e+01 4.78495e+01 -9.23121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50701e+04 -1.54120e+04 -1.27069e+05 3.18848e+04 -9.51845e+04 Temperature Pressure (bar) Constr. rmsd 3.04993e+02 -5.36935e+01 2.11553e-04 DD step 11218499 load imb.: force 18.1% Step Time Lambda 11218500 224370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14755e+03 1.20080e+04 2.45159e+01 5.88551e+01 -9.13233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43985e+04 -1.52802e+04 -1.25763e+05 3.17053e+04 -9.40578e+04 Temperature Pressure (bar) Constr. rmsd 3.03276e+02 3.80710e+01 1.96948e-04 DD step 11218999 load imb.: force 18.7% Step Time Lambda 11219000 224380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99054e+03 1.22736e+04 3.65720e+01 6.53668e+01 -9.11172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41549e+04 -1.52390e+04 -1.25145e+05 3.14091e+04 -9.37359e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 -3.89491e+01 1.92781e-04 DD step 11219499 load imb.: force 17.7% Step Time Lambda 11219500 224390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07438e+03 1.20519e+04 3.28293e+01 5.33424e+01 -9.13933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42502e+04 -1.50650e+04 -1.25496e+05 3.10484e+04 -9.44476e+04 Temperature Pressure (bar) Constr. rmsd 2.96994e+02 -9.64423e+00 1.85665e-04 DD step 11219999 load imb.: force 17.6% Step Time Lambda 11220000 224400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93754e+03 1.22306e+04 3.20054e+01 6.23460e+01 -9.13698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51540e+04 -1.53684e+04 -1.26630e+05 3.11151e+04 -9.55146e+04 Temperature Pressure (bar) Constr. rmsd 2.97631e+02 3.15224e+01 2.02949e-04 DD step 11220499 load imb.: force 20.0% Step Time Lambda 11220500 224410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87607e+03 1.22185e+04 2.65822e+01 5.01747e+01 -9.07920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50591e+04 -1.52955e+04 -1.25975e+05 3.16135e+04 -9.43618e+04 Temperature Pressure (bar) Constr. rmsd 3.02398e+02 -2.53272e+00 1.90460e-04 DD step 11220999 load imb.: force 19.6% Step Time Lambda 11221000 224420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09025e+03 1.25699e+04 2.28285e+01 5.53470e+01 -9.10468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52719e+04 -1.54614e+04 -1.26042e+05 3.15145e+04 -9.45273e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 -3.28747e+01 1.94975e-04 DD step 11221499 load imb.: force 21.2% Step Time Lambda 11221500 224430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07658e+03 1.21386e+04 3.18148e+01 5.34462e+01 -9.12546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45223e+04 -1.52222e+04 -1.25699e+05 3.12404e+04 -9.44583e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 5.99223e+01 1.93309e-04 DD step 11221999 load imb.: force 17.0% Step Time Lambda 11222000 224440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92825e+03 1.21358e+04 2.28312e+01 5.03952e+01 -9.15327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41222e+04 -1.51634e+04 -1.25681e+05 3.12732e+04 -9.44080e+04 Temperature Pressure (bar) Constr. rmsd 2.99143e+02 -1.16231e+02 1.90882e-04 DD step 11222499 load imb.: force 19.5% Step Time Lambda 11222500 224450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14883e+03 1.22772e+04 2.35542e+01 6.38866e+01 -9.13571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53896e+04 -1.53318e+04 -1.26565e+05 3.14236e+04 -9.51414e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 -1.61843e+01 1.93788e-04 DD step 11222999 load imb.: force 22.3% Step Time Lambda 11223000 224460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10217e+03 1.21988e+04 3.19761e+01 8.09980e+01 -9.12956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50303e+04 -1.52993e+04 -1.26211e+05 3.10430e+04 -9.51681e+04 Temperature Pressure (bar) Constr. rmsd 2.96942e+02 5.76795e+01 1.91853e-04 DD step 11223499 load imb.: force 17.2% Step Time Lambda 11223500 224470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05106e+03 1.21549e+04 1.88846e+01 6.05742e+01 -9.13267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42063e+04 -1.51308e+04 -1.25378e+05 3.10350e+04 -9.43434e+04 Temperature Pressure (bar) Constr. rmsd 2.96865e+02 -4.75705e+01 1.95405e-04 DD step 11223999 load imb.: force 21.1% Step Time Lambda 11224000 224480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21958e+03 1.22371e+04 3.48354e+01 7.39102e+01 -9.09009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52992e+04 -1.54108e+04 -1.26045e+05 3.13000e+04 -9.47455e+04 Temperature Pressure (bar) Constr. rmsd 2.99399e+02 3.79185e+01 1.90493e-04 DD step 11224499 load imb.: force 16.8% Step Time Lambda 11224500 224490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10677e+03 1.20833e+04 3.36817e+01 6.63910e+01 -9.16386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45309e+04 -1.52207e+04 -1.26100e+05 3.10476e+04 -9.50525e+04 Temperature Pressure (bar) Constr. rmsd 2.96985e+02 -4.38675e+01 1.95478e-04 DD step 11224999 load imb.: force 22.7% Step Time Lambda 11225000 224500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10881e+03 1.22062e+04 1.67197e+01 6.94185e+01 -9.09707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52266e+04 -1.53189e+04 -1.26115e+05 3.05834e+04 -9.55318e+04 Temperature Pressure (bar) Constr. rmsd 2.92545e+02 7.85562e+01 1.91943e-04 DD step 11225499 load imb.: force 19.7% Step Time Lambda 11225500 224510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94040e+03 1.22632e+04 4.19699e+01 6.84036e+01 -9.09230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51604e+04 -1.52985e+04 -1.26068e+05 3.09870e+04 -9.50809e+04 Temperature Pressure (bar) Constr. rmsd 2.96406e+02 1.01754e+02 1.89565e-04 DD step 11225999 load imb.: force 19.7% Step Time Lambda 11226000 224520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94857e+03 1.22647e+04 1.68673e+01 5.87234e+01 -9.08028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49488e+04 -1.53064e+04 -1.25769e+05 3.15170e+04 -9.42520e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 -3.48090e+01 2.03652e-04 DD step 11226499 load imb.: force 16.5% Step Time Lambda 11226500 224530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17527e+03 1.21220e+04 1.82413e+01 4.48571e+01 -9.08154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45276e+04 -1.52499e+04 -1.25232e+05 3.13189e+04 -9.39135e+04 Temperature Pressure (bar) Constr. rmsd 2.99581e+02 1.42267e+01 2.03929e-04 DD step 11226999 load imb.: force 19.5% Step Time Lambda 11227000 224540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12284e+03 1.20458e+04 3.00782e+01 6.68888e+01 -9.10932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43325e+04 -1.50720e+04 -1.25232e+05 3.15067e+04 -9.37254e+04 Temperature Pressure (bar) Constr. rmsd 3.01377e+02 1.73623e+01 1.93014e-04 DD step 11227499 load imb.: force 22.0% Step Time Lambda 11227500 224550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15085e+03 1.24703e+04 3.06187e+01 7.19219e+01 -9.13231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51469e+04 -1.54031e+04 -1.26149e+05 3.14409e+04 -9.47085e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 -1.01926e+02 2.00329e-04 DD step 11227999 load imb.: force 19.5% Step Time Lambda 11228000 224560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28638e+03 1.22497e+04 4.16418e+01 5.38895e+01 -9.06489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55869e+04 -1.53327e+04 -1.25937e+05 3.08988e+04 -9.50381e+04 Temperature Pressure (bar) Constr. rmsd 2.95562e+02 2.14498e+01 2.02632e-04 DD step 11228499 load imb.: force 16.2% Step Time Lambda 11228500 224570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98168e+03 1.20885e+04 2.86469e+01 6.53465e+01 -9.07102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47223e+04 -1.51382e+04 -1.25407e+05 3.16693e+04 -9.37373e+04 Temperature Pressure (bar) Constr. rmsd 3.02932e+02 5.47171e+01 2.04542e-04 DD step 11228999 load imb.: force 19.6% Step Time Lambda 11229000 224580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89328e+03 1.22178e+04 2.25123e+01 6.00190e+01 -9.12998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46524e+04 -1.50614e+04 -1.25820e+05 3.17042e+04 -9.41158e+04 Temperature Pressure (bar) Constr. rmsd 3.03266e+02 -2.40297e+01 1.86149e-04 DD step 11229499 load imb.: force 20.2% Step Time Lambda 11229500 224590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04535e+03 1.23811e+04 4.00053e+01 7.37402e+01 -9.11863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52902e+04 -1.52510e+04 -1.26187e+05 3.10719e+04 -9.51154e+04 Temperature Pressure (bar) Constr. rmsd 2.97218e+02 1.28677e+01 1.87556e-04 DD step 11229999 load imb.: force 18.5% Step Time Lambda 11230000 224600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87183e+03 1.20752e+04 2.03835e+01 7.14790e+01 -9.08434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47236e+04 -1.53121e+04 -1.25840e+05 3.15941e+04 -9.42460e+04 Temperature Pressure (bar) Constr. rmsd 3.02213e+02 -7.42065e+01 1.88434e-04 DD step 11230499 load imb.: force 18.6% Step Time Lambda 11230500 224610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17578e+03 1.22819e+04 2.90642e+01 6.32240e+01 -9.12809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50150e+04 -1.53306e+04 -1.26077e+05 3.12529e+04 -9.48236e+04 Temperature Pressure (bar) Constr. rmsd 2.98949e+02 -2.54848e+01 1.97686e-04 DD step 11230999 load imb.: force 20.7% Step Time Lambda 11231000 224620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16495e+03 1.23228e+04 2.43850e+01 4.74924e+01 -9.10299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55363e+04 -1.54195e+04 -1.26426e+05 3.18235e+04 -9.46026e+04 Temperature Pressure (bar) Constr. rmsd 3.04407e+02 -5.45991e+01 2.08900e-04 DD step 11231499 load imb.: force 19.4% Step Time Lambda 11231500 224630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28109e+03 1.23427e+04 3.48577e+01 8.00168e+01 -9.11241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48668e+04 -1.52755e+04 -1.25528e+05 3.11712e+04 -9.43565e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 3.71168e+01 1.91455e-04 DD step 11231999 load imb.: force 18.6% Step Time Lambda 11232000 224640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23001e+03 1.23119e+04 3.22368e+01 6.50797e+01 -9.12812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52372e+04 -1.54220e+04 -1.26301e+05 3.13392e+04 -9.49620e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 3.59709e+01 1.90133e-04 DD step 11232499 load imb.: force 19.9% Step Time Lambda 11232500 224650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05470e+03 1.23634e+04 2.77172e+01 6.75652e+01 -9.05001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52852e+04 -1.54072e+04 -1.25679e+05 3.15074e+04 -9.41716e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 -1.95615e+01 2.08704e-04 DD step 11232999 load imb.: force 19.0% Step Time Lambda 11233000 224660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16954e+03 1.24653e+04 5.04830e+01 6.86100e+01 -9.08353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49268e+04 -1.53483e+04 -1.25356e+05 3.14703e+04 -9.38861e+04 Temperature Pressure (bar) Constr. rmsd 3.01029e+02 8.55999e+01 1.96798e-04 DD step 11233499 load imb.: force 17.1% Step Time Lambda 11233500 224670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08993e+03 1.22251e+04 1.97500e+01 8.83389e+01 -9.08060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47219e+04 -1.52001e+04 -1.25305e+05 3.17508e+04 -9.35542e+04 Temperature Pressure (bar) Constr. rmsd 3.03712e+02 -6.19861e+01 1.97007e-04 DD step 11233999 load imb.: force 16.0% Step Time Lambda 11234000 224680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13954e+03 1.21899e+04 3.42351e+01 5.61921e+01 -9.13252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49109e+04 -1.53464e+04 -1.26163e+05 3.12927e+04 -9.48699e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 -1.26294e+02 1.94691e-04 DD step 11234499 load imb.: force 18.3% Step Time Lambda 11234500 224690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20592e+03 1.24636e+04 3.34788e+01 3.86896e+01 -9.16072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44901e+04 -1.53920e+04 -1.25748e+05 3.13902e+04 -9.43574e+04 Temperature Pressure (bar) Constr. rmsd 3.00262e+02 4.19113e+01 2.00914e-04 DD step 11234999 load imb.: force 17.6% Step Time Lambda 11235000 224700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10568e+03 1.22358e+04 2.35919e+01 6.51725e+01 -9.08221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50986e+04 -1.54012e+04 -1.25892e+05 3.17023e+04 -9.41892e+04 Temperature Pressure (bar) Constr. rmsd 3.03248e+02 7.19157e+01 1.92824e-04 DD step 11235499 load imb.: force 23.6% Step Time Lambda 11235500 224710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14607e+03 1.25599e+04 2.76138e+01 5.59794e+01 -9.10380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52670e+04 -1.54989e+04 -1.26014e+05 3.15672e+04 -9.44470e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 9.78915e+01 2.09050e-04 DD step 11235999 load imb.: force 19.2% Step Time Lambda 11236000 224720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85356e+03 1.21575e+04 4.22777e+01 6.61409e+01 -9.09923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45940e+04 -1.50737e+04 -1.25541e+05 3.18794e+04 -9.36612e+04 Temperature Pressure (bar) Constr. rmsd 3.04942e+02 3.92519e+01 2.11252e-04 DD step 11236499 load imb.: force 18.8% Step Time Lambda 11236500 224730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03564e+03 1.23117e+04 2.90622e+01 5.11793e+01 -9.10731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52102e+04 -1.52283e+04 -1.26084e+05 3.12516e+04 -9.48323e+04 Temperature Pressure (bar) Constr. rmsd 2.98937e+02 -1.01899e+02 1.95040e-04 DD step 11236999 load imb.: force 21.6% Step Time Lambda 11237000 224740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06189e+03 1.23668e+04 2.16783e+01 4.08393e+01 -9.06486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46811e+04 -1.53178e+04 -1.25156e+05 3.14237e+04 -9.37325e+04 Temperature Pressure (bar) Constr. rmsd 3.00583e+02 -7.81177e+01 1.93586e-04 DD step 11237499 load imb.: force 18.4% Step Time Lambda 11237500 224750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13341e+03 1.24350e+04 2.15216e+01 5.29886e+01 -9.11636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56539e+04 -1.53210e+04 -1.26496e+05 3.14844e+04 -9.50113e+04 Temperature Pressure (bar) Constr. rmsd 3.01163e+02 1.65595e+01 2.14448e-04 DD step 11237999 load imb.: force 17.2% Step Time Lambda 11238000 224760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01964e+03 1.23652e+04 4.18749e+01 6.85616e+01 -9.13895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51393e+04 -1.52694e+04 -1.26303e+05 3.16519e+04 -9.46511e+04 Temperature Pressure (bar) Constr. rmsd 3.02766e+02 7.89036e+00 2.13050e-04 DD step 11238499 load imb.: force 19.1% Step Time Lambda 11238500 224770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13719e+03 1.22132e+04 3.32415e+01 8.56964e+01 -9.09894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49995e+04 -1.52604e+04 -1.25780e+05 3.14963e+04 -9.42836e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 -2.97133e+01 1.88621e-04 DD step 11238999 load imb.: force 17.6% Step Time Lambda 11239000 224780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36806e+03 1.23110e+04 2.14427e+01 7.33732e+01 -9.09988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51467e+04 -1.53793e+04 -1.25751e+05 3.13474e+04 -9.44035e+04 Temperature Pressure (bar) Constr. rmsd 2.99854e+02 3.95772e+01 1.92166e-04 DD step 11239499 load imb.: force 20.0% Step Time Lambda 11239500 224790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04428e+03 1.22332e+04 2.91555e+01 5.76089e+01 -9.12233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48622e+04 -1.52265e+04 -1.25948e+05 3.10044e+04 -9.49435e+04 Temperature Pressure (bar) Constr. rmsd 2.96572e+02 -2.57588e+01 1.85888e-04 DD step 11239999 load imb.: force 22.7% Step Time Lambda 11240000 224800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09011e+03 1.22604e+04 4.33069e+01 8.36092e+01 -9.13895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46366e+04 -1.53720e+04 -1.25921e+05 3.15585e+04 -9.43622e+04 Temperature Pressure (bar) Constr. rmsd 3.01872e+02 2.56178e+01 1.96874e-04 DD step 11240499 load imb.: force 17.9% Step Time Lambda 11240500 224810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91047e+03 1.21176e+04 3.77049e+01 7.59062e+01 -9.11410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48509e+04 -1.51634e+04 -1.26014e+05 3.13615e+04 -9.46522e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 5.00533e+01 1.81911e-04 DD step 11240999 load imb.: force 21.5% Step Time Lambda 11241000 224820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07835e+03 1.21885e+04 3.27037e+01 4.82964e+01 -9.10527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50633e+04 -1.53049e+04 -1.26073e+05 3.22181e+04 -9.38549e+04 Temperature Pressure (bar) Constr. rmsd 3.08182e+02 5.42737e+01 2.06464e-04 DD step 11241499 load imb.: force 19.5% Step Time Lambda 11241500 224830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06585e+03 1.19729e+04 2.68465e+01 6.54047e+01 -9.07112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40227e+04 -1.51363e+04 -1.24739e+05 3.12843e+04 -9.34549e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 6.88555e+01 1.94857e-04 DD step 11241999 load imb.: force 19.5% Step Time Lambda 11242000 224840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90022e+03 1.21637e+04 4.31101e+01 8.31562e+01 -9.18124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45406e+04 -1.51057e+04 -1.26269e+05 3.15618e+04 -9.47067e+04 Temperature Pressure (bar) Constr. rmsd 3.01904e+02 -3.15770e+01 1.86551e-04 DD step 11242499 load imb.: force 18.9% Step Time Lambda 11242500 224850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00002e+03 1.20810e+04 3.11593e+01 8.18182e+01 -9.09430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44789e+04 -1.51359e+04 -1.25364e+05 3.11089e+04 -9.42548e+04 Temperature Pressure (bar) Constr. rmsd 2.97572e+02 7.59119e+01 2.00651e-04 DD step 11242999 load imb.: force 17.6% Step Time Lambda 11243000 224860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07951e+03 1.22353e+04 3.40918e+01 6.70495e+01 -9.04421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48454e+04 -1.52425e+04 -1.25114e+05 3.13809e+04 -9.37331e+04 Temperature Pressure (bar) Constr. rmsd 3.00174e+02 5.89402e+01 1.95279e-04 DD step 11243499 load imb.: force 19.2% Step Time Lambda 11243500 224870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02547e+03 1.23342e+04 2.22280e+01 5.99041e+01 -9.10422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49995e+04 -1.52608e+04 -1.25861e+05 3.12506e+04 -9.46100e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 7.23986e+01 1.98650e-04 DD step 11243999 load imb.: force 19.5% Step Time Lambda 11244000 224880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10451e+03 1.23373e+04 1.97818e+01 6.59781e+01 -9.12128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50048e+04 -1.53252e+04 -1.26015e+05 3.16208e+04 -9.43945e+04 Temperature Pressure (bar) Constr. rmsd 3.02469e+02 -5.85637e+01 1.99814e-04 DD step 11244499 load imb.: force 16.3% Step Time Lambda 11244500 224890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93015e+03 1.21996e+04 2.23327e+01 6.20055e+01 -9.09995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44152e+04 -1.51757e+04 -1.25376e+05 3.16479e+04 -9.37283e+04 Temperature Pressure (bar) Constr. rmsd 3.02728e+02 -4.43367e+01 1.92393e-04 DD step 11244999 load imb.: force 19.1% Step Time Lambda 11245000 224900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02444e+03 1.21563e+04 2.87434e+01 6.43700e+01 -9.10711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43427e+04 -1.52381e+04 -1.25378e+05 3.12092e+04 -9.41689e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 -1.64895e+02 1.88264e-04 DD step 11245499 load imb.: force 17.6% Step Time Lambda 11245500 224910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97685e+03 1.21794e+04 2.03117e+01 5.92632e+01 -9.13970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37811e+04 -1.52678e+04 -1.25210e+05 3.17870e+04 -9.34231e+04 Temperature Pressure (bar) Constr. rmsd 3.04058e+02 1.36454e+01 1.99919e-04 DD step 11245999 load imb.: force 17.2% Step Time Lambda 11246000 224920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42433e+03 1.20579e+04 2.97341e+01 5.09636e+01 -9.11455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44273e+04 -1.50709e+04 -1.25081e+05 3.14233e+04 -9.36574e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 5.95807e+01 1.99138e-04 DD step 11246499 load imb.: force 18.3% Step Time Lambda 11246500 224930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01855e+03 1.23441e+04 4.03684e+01 4.97542e+01 -9.10917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42270e+04 -1.52195e+04 -1.25085e+05 3.10556e+04 -9.40298e+04 Temperature Pressure (bar) Constr. rmsd 2.97062e+02 -5.82254e+01 1.97469e-04 DD step 11246999 load imb.: force 18.7% Step Time Lambda 11247000 224940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07923e+03 1.22955e+04 2.88591e+01 6.02213e+01 -9.12031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47420e+04 -1.52811e+04 -1.25762e+05 3.13065e+04 -9.44558e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 -4.23524e+01 1.97854e-04 DD step 11247499 load imb.: force 17.0% Step Time Lambda 11247500 224950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05537e+03 1.24399e+04 3.91602e+01 6.12572e+01 -9.10124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47964e+04 -1.52318e+04 -1.25445e+05 3.15708e+04 -9.38741e+04 Temperature Pressure (bar) Constr. rmsd 3.01990e+02 5.17857e+01 2.00332e-04 DD step 11247999 load imb.: force 17.9% Step Time Lambda 11248000 224960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04939e+03 1.24173e+04 3.03590e+01 5.77077e+01 -9.12565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48269e+04 -1.54399e+04 -1.25969e+05 3.15174e+04 -9.44511e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 1.21935e+01 1.94440e-04 DD step 11248499 load imb.: force 21.4% Step Time Lambda 11248500 224970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03699e+03 1.20901e+04 2.27016e+01 5.92568e+01 -9.09847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47034e+04 -1.49964e+04 -1.25476e+05 3.14699e+04 -9.40057e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 -1.17238e+01 1.97816e-04 DD step 11248999 load imb.: force 19.9% Step Time Lambda 11249000 224980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89869e+03 1.23652e+04 2.50788e+01 5.12470e+01 -9.09431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51773e+04 -1.52303e+04 -1.26011e+05 3.11931e+04 -9.48175e+04 Temperature Pressure (bar) Constr. rmsd 2.98377e+02 -6.14497e+01 1.93891e-04 DD step 11249499 load imb.: force 17.9% Step Time Lambda 11249500 224990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01593e+03 1.23896e+04 3.02933e+01 8.23154e+01 -9.12367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45466e+04 -1.52798e+04 -1.25545e+05 3.17678e+04 -9.37771e+04 Temperature Pressure (bar) Constr. rmsd 3.03875e+02 -3.67302e+01 1.96027e-04 DD step 11249999 load imb.: force 17.8% Step Time Lambda 11250000 225000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08505e+03 1.23946e+04 1.91556e+01 6.63856e+01 -9.07708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49118e+04 -1.53411e+04 -1.25458e+05 3.12164e+04 -9.42421e+04 Temperature Pressure (bar) Constr. rmsd 2.98600e+02 3.57914e+01 2.03133e-04 DD step 11250499 load imb.: force 18.2% Step Time Lambda 11250500 225010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01547e+03 1.21538e+04 2.43896e+01 4.83345e+01 -9.15304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39206e+04 -1.52123e+04 -1.25421e+05 3.10614e+04 -9.43599e+04 Temperature Pressure (bar) Constr. rmsd 2.97118e+02 -1.22254e+02 1.92979e-04 DD step 11250999 load imb.: force 22.5% Step Time Lambda 11251000 225020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05965e+03 1.22065e+04 2.93370e+01 7.02486e+01 -9.06881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47769e+04 -1.52345e+04 -1.25334e+05 3.18444e+04 -9.34894e+04 Temperature Pressure (bar) Constr. rmsd 3.04608e+02 -6.46747e+01 1.97734e-04 DD step 11251499 load imb.: force 20.6% Step Time Lambda 11251500 225030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03717e+03 1.24276e+04 2.74491e+01 6.88732e+01 -9.18020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43980e+04 -1.53682e+04 -1.26007e+05 3.12935e+04 -9.47136e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 -1.18930e+02 1.95393e-04 DD step 11251999 load imb.: force 16.7% Step Time Lambda 11252000 225040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14231e+03 1.22525e+04 2.72237e+01 6.64097e+01 -9.10416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51876e+04 -1.52036e+04 -1.25944e+05 3.14308e+04 -9.45137e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 4.89774e+01 1.99423e-04 DD step 11252499 load imb.: force 20.3% Step Time Lambda 11252500 225050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02153e+03 1.22647e+04 2.71926e+01 5.63461e+01 -9.07331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49137e+04 -1.52668e+04 -1.25544e+05 3.14619e+04 -9.40818e+04 Temperature Pressure (bar) Constr. rmsd 3.00949e+02 4.59170e+01 2.09529e-04 DD step 11252999 load imb.: force 20.2% Step Time Lambda 11253000 225060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94372e+03 1.24387e+04 2.89676e+01 9.23485e+01 -9.11724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48732e+04 -1.54083e+04 -1.25950e+05 3.12436e+04 -9.47066e+04 Temperature Pressure (bar) Constr. rmsd 2.98861e+02 -1.69282e+01 1.93556e-04 DD step 11253499 load imb.: force 20.9% Step Time Lambda 11253500 225070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18817e+03 1.23646e+04 2.36558e+01 6.28187e+01 -9.10833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49157e+04 -1.53655e+04 -1.25725e+05 3.16468e+04 -9.40785e+04 Temperature Pressure (bar) Constr. rmsd 3.02717e+02 -9.23475e-02 2.04369e-04 DD step 11253999 load imb.: force 18.7% Step Time Lambda 11254000 225080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00843e+03 1.24508e+04 3.97156e+01 5.72679e+01 -9.07896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55194e+04 -1.54009e+04 -1.26154e+05 3.13323e+04 -9.48214e+04 Temperature Pressure (bar) Constr. rmsd 2.99709e+02 3.40256e+01 1.95502e-04 DD step 11254499 load imb.: force 19.5% Step Time Lambda 11254500 225090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98068e+03 1.21506e+04 1.97995e+01 5.77271e+01 -9.10070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43511e+04 -1.53091e+04 -1.25458e+05 3.13241e+04 -9.41343e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 -6.44654e+01 1.88426e-04 DD step 11254999 load imb.: force 18.7% Step Time Lambda 11255000 225100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07595e+03 1.24305e+04 2.13891e+01 4.48255e+01 -9.03651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50227e+04 -1.52354e+04 -1.25051e+05 3.14625e+04 -9.35880e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 -1.08750e+01 2.07393e-04 DD step 11255499 load imb.: force 16.6% Step Time Lambda 11255500 225110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06355e+03 1.23540e+04 2.17011e+01 5.99744e+01 -9.12900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55361e+04 -1.53232e+04 -1.26650e+05 3.13356e+04 -9.53144e+04 Temperature Pressure (bar) Constr. rmsd 2.99740e+02 1.54676e+01 2.01245e-04 DD step 11255999 load imb.: force 16.5% Step Time Lambda 11256000 225120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15010e+03 1.22613e+04 3.57060e+01 4.58037e+01 -9.12781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49190e+04 -1.53127e+04 -1.26017e+05 3.16742e+04 -9.43426e+04 Temperature Pressure (bar) Constr. rmsd 3.02979e+02 1.70379e+01 1.99512e-04 DD step 11256499 load imb.: force 18.8% Step Time Lambda 11256500 225130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01222e+03 1.22040e+04 2.50870e+01 5.10789e+01 -9.13275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49293e+04 -1.50580e+04 -1.26022e+05 3.16205e+04 -9.44019e+04 Temperature Pressure (bar) Constr. rmsd 3.02466e+02 6.41799e+01 1.92155e-04 DD step 11256999 load imb.: force 20.8% Step Time Lambda 11257000 225140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01569e+03 1.25102e+04 2.04527e+01 6.10899e+01 -9.06853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51541e+04 -1.52504e+04 -1.25482e+05 3.09363e+04 -9.45460e+04 Temperature Pressure (bar) Constr. rmsd 2.95921e+02 6.58791e+01 1.92909e-04 DD step 11257499 load imb.: force 19.7% Step Time Lambda 11257500 225150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00852e+03 1.22305e+04 2.26983e+01 7.99014e+01 -9.10767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47510e+04 -1.51118e+04 -1.25598e+05 3.14822e+04 -9.41157e+04 Temperature Pressure (bar) Constr. rmsd 3.01142e+02 -5.80439e+01 1.93716e-04 DD step 11257999 load imb.: force 16.3% Step Time Lambda 11258000 225160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10043e+03 1.22398e+04 1.59881e+01 7.18932e+01 -9.08316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51622e+04 -1.53234e+04 -1.25889e+05 3.15360e+04 -9.43531e+04 Temperature Pressure (bar) Constr. rmsd 3.01657e+02 -9.26335e+01 1.98393e-04 DD step 11258499 load imb.: force 18.0% Step Time Lambda 11258500 225170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22285e+03 1.22369e+04 2.05150e+01 7.85567e+01 -9.08686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47479e+04 -1.53597e+04 -1.25417e+05 3.10434e+04 -9.43739e+04 Temperature Pressure (bar) Constr. rmsd 2.96946e+02 8.83259e+01 2.01449e-04 DD step 11258999 load imb.: force 19.3% Step Time Lambda 11259000 225180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03070e+03 1.22875e+04 2.47219e+01 5.76179e+01 -9.07933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47752e+04 -1.51644e+04 -1.25332e+05 3.09780e+04 -9.43545e+04 Temperature Pressure (bar) Constr. rmsd 2.96319e+02 2.80953e+01 1.85653e-04 DD step 11259499 load imb.: force 16.4% Step Time Lambda 11259500 225190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92700e+03 1.22539e+04 2.41396e+01 4.22206e+01 -9.09669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46165e+04 -1.51619e+04 -1.25498e+05 3.18801e+04 -9.36179e+04 Temperature Pressure (bar) Constr. rmsd 3.04948e+02 2.50009e+01 1.91684e-04 DD step 11259999 load imb.: force 16.7% Step Time Lambda 11260000 225200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83759e+03 1.24838e+04 3.58097e+01 7.90080e+01 -9.11848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45789e+04 -1.53490e+04 -1.25676e+05 3.13506e+04 -9.43259e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 -1.22871e+01 1.94606e-04 DD step 11260499 load imb.: force 19.6% Step Time Lambda 11260500 225210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03146e+03 1.20625e+04 2.53297e+01 4.94720e+01 -9.12180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49127e+04 -1.50065e+04 -1.25968e+05 3.10408e+04 -9.49276e+04 Temperature Pressure (bar) Constr. rmsd 2.96921e+02 -4.23024e+01 2.03053e-04 DD step 11260999 load imb.: force 19.9% Step Time Lambda 11261000 225220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08629e+03 1.22545e+04 3.26577e+01 6.87725e+01 -9.15756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49200e+04 -1.52713e+04 -1.26325e+05 3.09317e+04 -9.53930e+04 Temperature Pressure (bar) Constr. rmsd 2.95877e+02 -3.07467e+01 1.90828e-04 DD step 11261499 load imb.: force 19.4% Step Time Lambda 11261500 225230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90592e+03 1.23498e+04 1.88518e+01 6.77223e+01 -9.14561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50907e+04 -1.52713e+04 -1.26476e+05 3.11754e+04 -9.53004e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 -6.87106e+01 1.92721e-04 Writing checkpoint, step 11261960 at Thu Nov 27 21:47:35 2014 DD step 11261999 load imb.: force 17.9% Step Time Lambda 11262000 225240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13252e+03 1.21540e+04 3.87911e+01 6.59764e+01 -9.09712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46099e+04 -1.52279e+04 -1.25418e+05 3.11772e+04 -9.42406e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 -1.70063e-01 1.98987e-04 DD step 11262499 load imb.: force 18.3% Step Time Lambda 11262500 225250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17120e+03 1.19865e+04 3.03009e+01 6.76084e+01 -9.09166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46402e+04 -1.52576e+04 -1.25559e+05 3.18951e+04 -9.36637e+04 Temperature Pressure (bar) Constr. rmsd 3.05092e+02 9.85144e+01 2.07859e-04 DD step 11262999 load imb.: force 20.2% Step Time Lambda 11263000 225260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89393e+03 1.23778e+04 3.35830e+01 4.92902e+01 -9.12918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48318e+04 -1.52804e+04 -1.26049e+05 3.19701e+04 -9.40793e+04 Temperature Pressure (bar) Constr. rmsd 3.05810e+02 -1.00711e+01 2.04737e-04 DD step 11263499 load imb.: force 17.5% Step Time Lambda 11263500 225270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02906e+03 1.22208e+04 3.71038e+01 5.33571e+01 -9.13067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47275e+04 -1.53438e+04 -1.26038e+05 3.15746e+04 -9.44632e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 -1.18596e+02 2.01066e-04 DD step 11263999 load imb.: force 18.4% Step Time Lambda 11264000 225280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01941e+03 1.19741e+04 3.23288e+01 6.45035e+01 -9.12082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42264e+04 -1.51807e+04 -1.25525e+05 3.13956e+04 -9.41293e+04 Temperature Pressure (bar) Constr. rmsd 3.00314e+02 -2.18206e-01 1.94805e-04 DD step 11264499 load imb.: force 17.4% Step Time Lambda 11264500 225290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20842e+03 1.22610e+04 4.32581e+01 7.64201e+01 -9.11601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47667e+04 -1.52153e+04 -1.25553e+05 3.13532e+04 -9.41998e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 5.16389e+01 1.88354e-04 DD step 11264999 load imb.: force 19.8% Step Time Lambda 11265000 225300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89459e+03 1.21970e+04 2.98803e+01 4.65037e+01 -9.08225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46758e+04 -1.53361e+04 -1.25666e+05 3.13216e+04 -9.43448e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 -7.09525e+01 2.03392e-04 DD step 11265499 load imb.: force 17.1% Step Time Lambda 11265500 225310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10874e+03 1.21531e+04 4.44319e+01 5.63588e+01 -9.13925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44352e+04 -1.52906e+04 -1.25756e+05 3.13359e+04 -9.44198e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 -7.69196e+01 1.89970e-04 DD step 11265999 load imb.: force 16.7% Step Time Lambda 11266000 225320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22731e+03 1.20648e+04 2.89979e+01 5.92196e+01 -9.13806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42323e+04 -1.51303e+04 -1.25363e+05 3.10066e+04 -9.43563e+04 Temperature Pressure (bar) Constr. rmsd 2.96593e+02 -2.36870e+01 2.07512e-04 DD step 11266499 load imb.: force 19.4% Step Time Lambda 11266500 225330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91611e+03 1.22248e+04 1.75677e+01 4.25773e+01 -9.09054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51898e+04 -1.51911e+04 -1.26085e+05 3.14865e+04 -9.45986e+04 Temperature Pressure (bar) Constr. rmsd 3.01184e+02 -2.49937e+01 1.88397e-04 DD step 11266999 load imb.: force 17.9% Step Time Lambda 11267000 225340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14391e+03 1.22641e+04 2.19181e+01 6.47332e+01 -9.12617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53868e+04 -1.53611e+04 -1.26515e+05 3.13516e+04 -9.51633e+04 Temperature Pressure (bar) Constr. rmsd 2.99893e+02 9.08586e+01 1.96476e-04 DD step 11267499 load imb.: force 18.3% Step Time Lambda 11267500 225350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93757e+03 1.22690e+04 3.45984e+01 8.28165e+01 -9.09808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48438e+04 -1.51696e+04 -1.25670e+05 3.16964e+04 -9.39738e+04 Temperature Pressure (bar) Constr. rmsd 3.03191e+02 6.76593e+01 1.90393e-04 DD step 11267999 load imb.: force 19.3% Step Time Lambda 11268000 225360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03396e+03 1.20350e+04 2.43696e+01 7.53826e+01 -9.15294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40423e+04 -1.51208e+04 -1.25524e+05 3.17501e+04 -9.37738e+04 Temperature Pressure (bar) Constr. rmsd 3.03705e+02 -1.19462e+02 1.96879e-04 DD step 11268499 load imb.: force 18.6% Step Time Lambda 11268500 225370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92740e+03 1.22382e+04 3.55958e+01 5.18431e+01 -9.16791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46817e+04 -1.52907e+04 -1.26398e+05 3.17411e+04 -9.46574e+04 Temperature Pressure (bar) Constr. rmsd 3.03619e+02 4.35676e+01 1.97134e-04 DD step 11268999 load imb.: force 18.1% Step Time Lambda 11269000 225380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01056e+03 1.21619e+04 3.40533e+01 7.70738e+01 -9.10689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51839e+04 -1.52525e+04 -1.26222e+05 3.14386e+04 -9.47829e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 -8.45563e+00 2.06607e-04 DD step 11269499 load imb.: force 21.1% Step Time Lambda 11269500 225390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09195e+03 1.22394e+04 2.60227e+01 7.16519e+01 -9.07536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50364e+04 -1.53386e+04 -1.25700e+05 3.15284e+04 -9.41712e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 1.06654e+02 2.01933e-04 DD step 11269999 load imb.: force 21.2% Step Time Lambda 11270000 225400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96249e+03 1.23163e+04 2.40663e+01 5.23020e+01 -9.04738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54736e+04 -1.52182e+04 -1.25810e+05 3.15997e+04 -9.42108e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 -7.25948e-01 2.01853e-04 DD step 11270499 load imb.: force 19.5% Step Time Lambda 11270500 225410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95454e+03 1.22328e+04 2.73039e+01 3.28726e+01 -9.11931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49147e+04 -1.50676e+04 -1.25928e+05 3.11874e+04 -9.47405e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 1.08292e+01 1.90391e-04 DD step 11270999 load imb.: force 20.4% Step Time Lambda 11271000 225420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94376e+03 1.20954e+04 2.24514e+01 5.56825e+01 -9.05999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44729e+04 -1.52641e+04 -1.25220e+05 3.15770e+04 -9.36425e+04 Temperature Pressure (bar) Constr. rmsd 3.02050e+02 1.97041e+00 1.98436e-04 DD step 11271499 load imb.: force 21.2% Step Time Lambda 11271500 225430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03550e+03 1.22022e+04 1.27948e+01 8.23113e+01 -9.09784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43986e+04 -1.52383e+04 -1.25282e+05 3.15616e+04 -9.37208e+04 Temperature Pressure (bar) Constr. rmsd 3.01903e+02 -1.17285e+02 2.07899e-04 DD step 11271999 load imb.: force 21.8% Step Time Lambda 11272000 225440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93758e+03 1.20103e+04 3.68488e+01 4.72707e+01 -9.13946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41902e+04 -1.50416e+04 -1.25594e+05 3.12552e+04 -9.43391e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 2.20302e+01 1.82506e-04 DD step 11272499 load imb.: force 20.9% Step Time Lambda 11272500 225450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89526e+03 1.23200e+04 1.89512e+01 5.18107e+01 -9.12159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46161e+04 -1.53415e+04 -1.25888e+05 3.11187e+04 -9.47689e+04 Temperature Pressure (bar) Constr. rmsd 2.97666e+02 2.87822e+01 2.02926e-04 DD step 11272999 load imb.: force 17.5% Step Time Lambda 11273000 225460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91154e+03 1.19448e+04 2.44249e+01 5.81235e+01 -9.10734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39337e+04 -1.51330e+04 -1.25201e+05 3.13083e+04 -9.38929e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -1.62676e+01 1.91749e-04 DD step 11273499 load imb.: force 18.9% Step Time Lambda 11273500 225470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00504e+03 1.23884e+04 2.72839e+01 6.56481e+01 -9.11730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48749e+04 -1.53229e+04 -1.25884e+05 3.12662e+04 -9.46181e+04 Temperature Pressure (bar) Constr. rmsd 2.99076e+02 4.63399e+01 2.04689e-04 DD step 11273999 load imb.: force 25.5% Step Time Lambda 11274000 225480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21777e+03 1.21752e+04 2.58303e+01 5.59231e+01 -9.08222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51451e+04 -1.53111e+04 -1.25804e+05 3.15645e+04 -9.42392e+04 Temperature Pressure (bar) Constr. rmsd 3.01930e+02 9.03164e+01 2.03924e-04 DD step 11274499 load imb.: force 18.5% Step Time Lambda 11274500 225490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15691e+03 1.22117e+04 3.06221e+01 7.79925e+01 -9.08078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46578e+04 -1.51954e+04 -1.25184e+05 3.10894e+04 -9.40944e+04 Temperature Pressure (bar) Constr. rmsd 2.97385e+02 1.47999e+01 1.90116e-04 DD step 11274999 load imb.: force 20.6% Step Time Lambda 11275000 225500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12752e+03 1.20055e+04 3.12708e+01 6.97145e+01 -9.06881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43020e+04 -1.52144e+04 -1.24970e+05 3.11653e+04 -9.38052e+04 Temperature Pressure (bar) Constr. rmsd 2.98111e+02 -5.81096e+00 1.99852e-04 DD step 11275499 load imb.: force 18.7% Step Time Lambda 11275500 225510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06564e+03 1.22958e+04 2.69083e+01 7.16388e+01 -9.11463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48258e+04 -1.52396e+04 -1.25752e+05 3.12986e+04 -9.44531e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 3.71390e+01 2.07395e-04 DD step 11275999 load imb.: force 18.5% Step Time Lambda 11276000 225520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02801e+03 1.21628e+04 4.15434e+01 7.02070e+01 -9.04606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45465e+04 -1.53372e+04 -1.25042e+05 3.12892e+04 -9.37526e+04 Temperature Pressure (bar) Constr. rmsd 2.99296e+02 -7.33284e+01 1.88995e-04 DD step 11276499 load imb.: force 21.6% Step Time Lambda 11276500 225530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21119e+03 1.23745e+04 3.27383e+01 3.78219e+01 -9.09359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49763e+04 -1.53330e+04 -1.25589e+05 3.12258e+04 -9.43631e+04 Temperature Pressure (bar) Constr. rmsd 2.98690e+02 -3.03143e+01 2.03053e-04 DD step 11276999 load imb.: force 19.8% Step Time Lambda 11277000 225540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16707e+03 1.22055e+04 2.42411e+01 8.11547e+01 -9.09109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48835e+04 -1.52740e+04 -1.25590e+05 3.17537e+04 -9.38366e+04 Temperature Pressure (bar) Constr. rmsd 3.03740e+02 8.70451e+01 1.94766e-04 DD step 11277499 load imb.: force 19.8% Step Time Lambda 11277500 225550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99899e+03 1.22375e+04 2.65895e+01 6.49773e+01 -9.10233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47402e+04 -1.52692e+04 -1.25705e+05 3.19133e+04 -9.37914e+04 Temperature Pressure (bar) Constr. rmsd 3.05266e+02 6.57354e+01 1.87226e-04 DD step 11277999 load imb.: force 18.9% Step Time Lambda 11278000 225560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73530e+03 1.22982e+04 3.00598e+01 6.04805e+01 -9.11820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47752e+04 -1.51775e+04 -1.26011e+05 3.16767e+04 -9.43340e+04 Temperature Pressure (bar) Constr. rmsd 3.03003e+02 -2.42009e+01 1.88319e-04 DD step 11278499 load imb.: force 21.0% Step Time Lambda 11278500 225570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97292e+03 1.23902e+04 2.46869e+01 6.25646e+01 -9.12101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52059e+04 -1.53355e+04 -1.26301e+05 3.13353e+04 -9.49659e+04 Temperature Pressure (bar) Constr. rmsd 2.99737e+02 4.01356e+01 1.99274e-04 DD step 11278999 load imb.: force 17.4% Step Time Lambda 11279000 225580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01161e+03 1.21188e+04 2.48014e+01 6.82281e+01 -9.07996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46843e+04 -1.51472e+04 -1.25408e+05 3.15981e+04 -9.38095e+04 Temperature Pressure (bar) Constr. rmsd 3.02252e+02 -7.57010e+01 1.95558e-04 DD step 11279499 load imb.: force 24.0% Step Time Lambda 11279500 225590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05248e+03 1.21113e+04 4.09473e+01 6.70128e+01 -9.12263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50871e+04 -1.52347e+04 -1.26276e+05 3.12520e+04 -9.50243e+04 Temperature Pressure (bar) Constr. rmsd 2.98941e+02 1.19405e+01 2.03950e-04 DD step 11279999 load imb.: force 17.7% Step Time Lambda 11280000 225600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07930e+03 1.23778e+04 2.77707e+01 4.35354e+01 -9.15612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45217e+04 -1.53142e+04 -1.25869e+05 3.11245e+04 -9.47442e+04 Temperature Pressure (bar) Constr. rmsd 2.97721e+02 -4.29567e+01 1.93077e-04 DD step 11280499 load imb.: force 16.8% Step Time Lambda 11280500 225610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12595e+03 1.23031e+04 2.74916e+01 5.29270e+01 -9.18887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50190e+04 -1.54612e+04 -1.26859e+05 3.12698e+04 -9.55897e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 -2.36383e+01 1.94355e-04 DD step 11280999 load imb.: force 17.6% Step Time Lambda 11281000 225620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07368e+03 1.22484e+04 2.01043e+01 5.77613e+01 -9.08025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54610e+04 -1.52915e+04 -1.26155e+05 3.12820e+04 -9.48731e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 1.89237e+01 1.89569e-04 DD step 11281499 load imb.: force 17.7% Step Time Lambda 11281500 225630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08670e+03 1.21398e+04 2.68561e+01 4.50152e+01 -9.12127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45976e+04 -1.52364e+04 -1.25748e+05 3.15675e+04 -9.41808e+04 Temperature Pressure (bar) Constr. rmsd 3.01959e+02 -8.03743e+01 2.03036e-04 DD step 11281999 load imb.: force 18.2% Step Time Lambda 11282000 225640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03974e+03 1.21358e+04 2.43022e+01 7.13932e+01 -9.17354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44815e+04 -1.51109e+04 -1.26057e+05 3.15648e+04 -9.44917e+04 Temperature Pressure (bar) Constr. rmsd 3.01933e+02 5.69787e+01 1.90521e-04 DD step 11282499 load imb.: force 16.7% Step Time Lambda 11282500 225650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15364e+03 1.24658e+04 1.69870e+01 6.31322e+01 -9.08148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53421e+04 -1.52674e+04 -1.25725e+05 3.16188e+04 -9.41059e+04 Temperature Pressure (bar) Constr. rmsd 3.02449e+02 9.63401e+00 1.91560e-04 DD step 11282999 load imb.: force 22.3% Step Time Lambda 11283000 225660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99058e+03 1.22057e+04 3.42744e+01 4.74285e+01 -9.10800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49321e+04 -1.52086e+04 -1.25943e+05 3.09317e+04 -9.50111e+04 Temperature Pressure (bar) Constr. rmsd 2.95877e+02 1.81438e+01 1.86926e-04 DD step 11283499 load imb.: force 21.4% Step Time Lambda 11283500 225670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07332e+03 1.22626e+04 1.87067e+01 7.35357e+01 -9.16550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45767e+04 -1.52379e+04 -1.26042e+05 3.11199e+04 -9.49216e+04 Temperature Pressure (bar) Constr. rmsd 2.97677e+02 -8.16263e+01 1.84153e-04 DD step 11283999 load imb.: force 18.6% Step Time Lambda 11284000 225680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14885e+03 1.22508e+04 2.65771e+01 7.15324e+01 -9.11787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45496e+04 -1.51968e+04 -1.25427e+05 3.13560e+04 -9.40714e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 4.90345e+00 2.07753e-04 DD step 11284499 load imb.: force 16.1% Step Time Lambda 11284500 225690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18653e+03 1.25562e+04 3.40593e+01 7.39266e+01 -9.12936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51929e+04 -1.53241e+04 -1.25960e+05 3.13897e+04 -9.45701e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 -9.66600e+00 1.92969e-04 DD step 11284999 load imb.: force 19.7% Step Time Lambda 11285000 225700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95076e+03 1.24828e+04 2.57043e+01 7.86662e+01 -9.14380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48124e+04 -1.52540e+04 -1.25966e+05 3.14472e+04 -9.45191e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 2.10734e+01 2.07730e-04 DD step 11285499 load imb.: force 21.7% Step Time Lambda 11285500 225710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00761e+03 1.21044e+04 2.41910e+01 6.12346e+01 -9.13806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51122e+04 -1.52080e+04 -1.26503e+05 3.11785e+04 -9.53249e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 9.40704e+01 1.94482e-04 DD step 11285999 load imb.: force 17.3% Step Time Lambda 11286000 225720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03669e+03 1.22609e+04 4.65871e+01 6.78861e+01 -9.08369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49897e+04 -1.51668e+04 -1.25581e+05 3.14221e+04 -9.41592e+04 Temperature Pressure (bar) Constr. rmsd 3.00568e+02 2.09469e+01 1.91843e-04 DD step 11286499 load imb.: force 21.5% Step Time Lambda 11286500 225730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08750e+03 1.21731e+04 2.38123e+01 5.92537e+01 -9.02679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52620e+04 -1.51726e+04 -1.25359e+05 3.18537e+04 -9.35051e+04 Temperature Pressure (bar) Constr. rmsd 3.04697e+02 1.05682e+02 1.95202e-04 DD step 11286999 load imb.: force 17.5% Step Time Lambda 11287000 225740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12638e+03 1.20795e+04 3.17793e+01 7.45673e+01 -9.10569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44408e+04 -1.52410e+04 -1.25426e+05 3.14284e+04 -9.39981e+04 Temperature Pressure (bar) Constr. rmsd 3.00628e+02 7.07133e+01 2.05474e-04 DD step 11287499 load imb.: force 17.8% Step Time Lambda 11287500 225750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86159e+03 1.20440e+04 3.23121e+01 5.79754e+01 -9.04365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50628e+04 -1.51849e+04 -1.25688e+05 3.10060e+04 -9.46823e+04 Temperature Pressure (bar) Constr. rmsd 2.96588e+02 2.28395e+01 1.93713e-04 DD step 11287999 load imb.: force 21.2% Step Time Lambda 11288000 225760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88859e+03 1.23319e+04 2.75340e+01 7.03447e+01 -9.15057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47995e+04 -1.51609e+04 -1.26148e+05 3.13217e+04 -9.48261e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 1.19297e+01 1.92496e-04 DD step 11288499 load imb.: force 18.7% Step Time Lambda 11288500 225770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22788e+03 1.23137e+04 2.54672e+01 8.56495e+01 -9.11381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49549e+04 -1.54384e+04 -1.25879e+05 3.16044e+04 -9.42742e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 6.08728e+01 1.97520e-04 DD step 11288999 load imb.: force 20.1% Step Time Lambda 11289000 225780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24260e+03 1.24680e+04 3.39691e+01 9.10609e+01 -9.14555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44832e+04 -1.53386e+04 -1.25442e+05 3.16831e+04 -9.37585e+04 Temperature Pressure (bar) Constr. rmsd 3.03064e+02 -1.59040e+01 1.96513e-04 DD step 11289499 load imb.: force 17.8% Step Time Lambda 11289500 225790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11986e+03 1.20195e+04 1.45287e+01 6.64717e+01 -9.11180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52285e+04 -1.51084e+04 -1.26235e+05 3.14711e+04 -9.47635e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 1.56303e+02 1.99383e-04 DD step 11289999 load imb.: force 23.2% Step Time Lambda 11290000 225800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06532e+03 1.20697e+04 2.23588e+01 7.62692e+01 -9.07645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46806e+04 -1.51188e+04 -1.25330e+05 3.13461e+04 -9.39841e+04 Temperature Pressure (bar) Constr. rmsd 2.99841e+02 1.11291e+01 1.97549e-04 DD step 11290499 load imb.: force 19.4% Step Time Lambda 11290500 225810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96623e+03 1.21202e+04 3.77844e+01 4.70033e+01 -9.03450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45692e+04 -1.49644e+04 -1.24707e+05 3.14828e+04 -9.32246e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 -3.65961e+01 1.90304e-04 DD step 11290999 load imb.: force 18.8% Step Time Lambda 11291000 225820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07208e+03 1.20414e+04 2.28085e+01 5.28552e+01 -9.12496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48384e+04 -1.51136e+04 -1.26013e+05 3.20155e+04 -9.39970e+04 Temperature Pressure (bar) Constr. rmsd 3.06244e+02 -7.56066e+00 2.03827e-04 DD step 11291499 load imb.: force 18.6% Step Time Lambda 11291500 225830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10939e+03 1.24444e+04 2.27928e+01 5.34195e+01 -9.13088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45932e+04 -1.53569e+04 -1.25629e+05 3.14444e+04 -9.41844e+04 Temperature Pressure (bar) Constr. rmsd 3.00781e+02 -9.05227e+01 1.99304e-04 DD step 11291999 load imb.: force 20.3% Step Time Lambda 11292000 225840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05108e+03 1.22308e+04 2.00875e+01 6.79494e+01 -9.12959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49318e+04 -1.52820e+04 -1.26140e+05 3.12774e+04 -9.48623e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 -1.97561e+01 1.89414e-04 DD step 11292499 load imb.: force 17.3% Step Time Lambda 11292500 225850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92436e+03 1.24009e+04 2.78144e+01 6.08631e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52240e+04 -1.53344e+04 -1.26178e+05 3.05816e+04 -9.55961e+04 Temperature Pressure (bar) Constr. rmsd 2.92528e+02 7.81334e+01 2.00980e-04 DD step 11292999 load imb.: force 20.1% Step Time Lambda 11293000 225860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18370e+03 1.21887e+04 4.77115e+01 4.95371e+01 -9.09284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51664e+04 -1.53422e+04 -1.25967e+05 3.15643e+04 -9.44031e+04 Temperature Pressure (bar) Constr. rmsd 3.01928e+02 6.72817e+01 1.93434e-04 DD step 11293499 load imb.: force 19.9% Step Time Lambda 11293500 225870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07994e+03 1.21120e+04 3.25307e+01 8.50246e+01 -9.14675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46490e+04 -1.53168e+04 -1.26124e+05 3.15856e+04 -9.45383e+04 Temperature Pressure (bar) Constr. rmsd 3.02131e+02 -1.18813e+01 1.87702e-04 DD step 11293999 load imb.: force 20.4% Step Time Lambda 11294000 225880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07798e+03 1.23633e+04 3.63946e+01 5.96702e+01 -9.15069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52264e+04 -1.54339e+04 -1.26630e+05 3.13416e+04 -9.52883e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 6.92917e+01 2.02225e-04 DD step 11294499 load imb.: force 20.0% Step Time Lambda 11294500 225890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01974e+03 1.23184e+04 2.67365e+01 6.82139e+01 -9.18484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50224e+04 -1.53065e+04 -1.26744e+05 3.20160e+04 -9.47281e+04 Temperature Pressure (bar) Constr. rmsd 3.06249e+02 3.28384e+01 2.08024e-04 DD step 11294999 load imb.: force 19.4% Step Time Lambda 11295000 225900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23430e+03 1.21244e+04 2.24028e+01 5.30265e+01 -9.11995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50866e+04 -1.51105e+04 -1.25962e+05 3.18699e+04 -9.40925e+04 Temperature Pressure (bar) Constr. rmsd 3.04852e+02 1.06189e+01 2.06864e-04 DD step 11295499 load imb.: force 16.5% Step Time Lambda 11295500 225910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96221e+03 1.23218e+04 2.48513e+01 5.17503e+01 -9.10835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51945e+04 -1.53895e+04 -1.26307e+05 3.16671e+04 -9.46397e+04 Temperature Pressure (bar) Constr. rmsd 3.02912e+02 -1.03469e+02 2.12680e-04 DD step 11295999 load imb.: force 21.3% Step Time Lambda 11296000 225920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00410e+03 1.22541e+04 3.09964e+01 4.51460e+01 -9.07565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51512e+04 -1.52241e+04 -1.25797e+05 3.11420e+04 -9.46555e+04 Temperature Pressure (bar) Constr. rmsd 2.97888e+02 -7.99300e+01 1.91618e-04 DD step 11296499 load imb.: force 20.4% Step Time Lambda 11296500 225930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10332e+03 1.21999e+04 1.78208e+01 6.08173e+01 -9.08275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49892e+04 -1.52920e+04 -1.25727e+05 3.12350e+04 -9.44919e+04 Temperature Pressure (bar) Constr. rmsd 2.98778e+02 2.43887e+01 1.93543e-04 DD step 11296999 load imb.: force 18.6% Step Time Lambda 11297000 225940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98457e+03 1.22320e+04 3.20106e+01 3.64315e+01 -9.07653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51431e+04 -1.53072e+04 -1.25931e+05 3.13135e+04 -9.46172e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 -9.01374e+00 1.90560e-04 DD step 11297499 load imb.: force 17.8% Step Time Lambda 11297500 225950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16539e+03 1.23149e+04 2.59662e+01 6.53113e+01 -9.14017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50766e+04 -1.54986e+04 -1.26405e+05 3.10250e+04 -9.53804e+04 Temperature Pressure (bar) Constr. rmsd 2.96769e+02 4.89447e+01 1.84254e-04 DD step 11297999 load imb.: force 17.7% Step Time Lambda 11298000 225960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00757e+03 1.24913e+04 1.73762e+01 5.04057e+01 -9.04124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52591e+04 -1.53739e+04 -1.25479e+05 3.13382e+04 -9.41406e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 3.05441e+01 2.02251e-04 DD step 11298499 load imb.: force 17.9% Step Time Lambda 11298500 225970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32415e+03 1.24143e+04 3.57242e+01 6.96940e+01 -9.14382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47130e+04 -1.53359e+04 -1.25643e+05 3.11066e+04 -9.45367e+04 Temperature Pressure (bar) Constr. rmsd 2.97549e+02 1.28072e+01 1.83333e-04 DD step 11298999 load imb.: force 18.3% Step Time Lambda 11299000 225980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97879e+03 1.23922e+04 3.86405e+01 6.85041e+01 -9.12034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46296e+04 -1.52428e+04 -1.25598e+05 3.19137e+04 -9.36838e+04 Temperature Pressure (bar) Constr. rmsd 3.05271e+02 1.05427e+01 1.95826e-04 DD step 11299499 load imb.: force 20.1% Step Time Lambda 11299500 225990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09553e+03 1.22956e+04 2.51701e+01 7.59965e+01 -9.17563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50697e+04 -1.52347e+04 -1.26568e+05 3.11615e+04 -9.54069e+04 Temperature Pressure (bar) Constr. rmsd 2.98075e+02 1.02755e+02 1.91806e-04 DD step 11299999 load imb.: force 17.3% Step Time Lambda 11300000 226000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00224e+03 1.20676e+04 3.42889e+01 4.90687e+01 -9.12607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44979e+04 -1.50426e+04 -1.25648e+05 3.16678e+04 -9.39801e+04 Temperature Pressure (bar) Constr. rmsd 3.02918e+02 -5.71705e+01 1.89934e-04 DD step 11300499 load imb.: force 17.6% Step Time Lambda 11300500 226010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97677e+03 1.22021e+04 2.97089e+01 4.25804e+01 -9.11028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47420e+04 -1.51146e+04 -1.25708e+05 3.13395e+04 -9.43688e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 -3.70557e+01 2.02418e-04 DD step 11300999 load imb.: force 21.9% Step Time Lambda 11301000 226020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97796e+03 1.23457e+04 2.76927e+01 6.76950e+01 -9.12269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51946e+04 -1.52863e+04 -1.26289e+05 3.10057e+04 -9.52831e+04 Temperature Pressure (bar) Constr. rmsd 2.96585e+02 1.44503e+02 2.07192e-04 DD step 11301499 load imb.: force 19.7% Step Time Lambda 11301500 226030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13764e+03 1.22744e+04 3.41717e+01 5.46734e+01 -9.09651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47965e+04 -1.53327e+04 -1.25593e+05 3.13624e+04 -9.42309e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 3.82005e+01 2.04620e-04 DD step 11301999 load imb.: force 21.4% Step Time Lambda 11302000 226040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18583e+03 1.22604e+04 2.85887e+01 5.57348e+01 -9.12800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51912e+04 -1.52987e+04 -1.26239e+05 3.10964e+04 -9.51430e+04 Temperature Pressure (bar) Constr. rmsd 2.97452e+02 -9.63168e+00 2.01166e-04 DD step 11302499 load imb.: force 19.8% Step Time Lambda 11302500 226050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06885e+03 1.22957e+04 3.63882e+01 4.92290e+01 -9.08589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52375e+04 -1.53172e+04 -1.25963e+05 3.16914e+04 -9.42720e+04 Temperature Pressure (bar) Constr. rmsd 3.03144e+02 4.31135e+01 1.97442e-04 DD step 11302999 load imb.: force 17.9% Step Time Lambda 11303000 226060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00056e+03 1.21097e+04 4.01750e+01 8.32646e+01 -9.11021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45300e+04 -1.51878e+04 -1.25586e+05 3.09910e+04 -9.45952e+04 Temperature Pressure (bar) Constr. rmsd 2.96444e+02 2.54533e+00 1.96499e-04 DD step 11303499 load imb.: force 20.0% Step Time Lambda 11303500 226070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93242e+03 1.20932e+04 2.20125e+01 6.99158e+01 -9.14267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44889e+04 -1.52935e+04 -1.26092e+05 3.16162e+04 -9.44754e+04 Temperature Pressure (bar) Constr. rmsd 3.02424e+02 3.52525e+01 1.96376e-04 DD step 11303999 load imb.: force 20.1% Step Time Lambda 11304000 226080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02802e+03 1.22515e+04 3.23095e+01 6.83764e+01 -9.11209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43132e+04 -1.51929e+04 -1.25247e+05 3.14601e+04 -9.37867e+04 Temperature Pressure (bar) Constr. rmsd 3.00931e+02 4.53408e+00 1.97910e-04 DD step 11304499 load imb.: force 17.7% Step Time Lambda 11304500 226090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05328e+03 1.23441e+04 3.81637e+01 6.10458e+01 -9.16135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48145e+04 -1.53521e+04 -1.26284e+05 3.12531e+04 -9.50304e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 -8.12172e+01 1.87661e-04 DD step 11304999 load imb.: force 19.3% Step Time Lambda 11305000 226100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95450e+03 1.22575e+04 4.00625e+01 8.72244e+01 -9.09483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49357e+04 -1.52740e+04 -1.25819e+05 3.16772e+04 -9.41415e+04 Temperature Pressure (bar) Constr. rmsd 3.03008e+02 7.20296e+00 1.98264e-04 DD step 11305499 load imb.: force 17.5% Step Time Lambda 11305500 226110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90423e+03 1.22048e+04 3.34466e+01 6.39916e+01 -9.11323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47855e+04 -1.51982e+04 -1.25910e+05 3.12235e+04 -9.46861e+04 Temperature Pressure (bar) Constr. rmsd 2.98668e+02 -6.46495e+01 1.82079e-04 DD step 11305999 load imb.: force 19.7% Step Time Lambda 11306000 226120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07889e+03 1.20992e+04 2.38158e+01 8.66811e+01 -9.10458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53473e+04 -1.52693e+04 -1.26374e+05 3.14532e+04 -9.49206e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 -4.05401e+01 1.98321e-04 DD step 11306499 load imb.: force 18.8% Step Time Lambda 11306500 226130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87908e+03 1.23659e+04 2.44723e+01 7.44361e+01 -9.11517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48246e+04 -1.51907e+04 -1.25823e+05 3.10964e+04 -9.47267e+04 Temperature Pressure (bar) Constr. rmsd 2.97452e+02 -9.22434e+00 2.04825e-04 DD step 11306999 load imb.: force 23.3% Step Time Lambda 11307000 226140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02521e+03 1.20770e+04 2.40733e+01 5.93664e+01 -9.11062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45156e+04 -1.51421e+04 -1.25578e+05 3.13664e+04 -9.42120e+04 Temperature Pressure (bar) Constr. rmsd 3.00035e+02 3.80539e+01 1.84871e-04 DD step 11307499 load imb.: force 17.3% Step Time Lambda 11307500 226150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08567e+03 1.21389e+04 3.42162e+01 4.80571e+01 -9.10483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48075e+04 -1.52374e+04 -1.25786e+05 3.10607e+04 -9.47257e+04 Temperature Pressure (bar) Constr. rmsd 2.97111e+02 9.87362e+01 1.98074e-04 DD step 11307999 load imb.: force 16.8% Step Time Lambda 11308000 226160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85742e+03 1.22695e+04 3.34484e+01 4.27645e+01 -9.09558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45931e+04 -1.51988e+04 -1.25545e+05 3.09505e+04 -9.45941e+04 Temperature Pressure (bar) Constr. rmsd 2.96056e+02 -4.00661e+00 1.88129e-04 DD step 11308499 load imb.: force 22.6% Step Time Lambda 11308500 226170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99019e+03 1.22449e+04 3.53606e+01 6.11944e+01 -9.09451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51891e+04 -1.51826e+04 -1.25985e+05 3.13008e+04 -9.46844e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 -3.02428e+01 1.95170e-04 DD step 11308999 load imb.: force 23.5% Step Time Lambda 11309000 226180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95838e+03 1.23190e+04 1.67652e+01 3.82996e+01 -9.08647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54983e+04 -1.52607e+04 -1.26291e+05 3.15639e+04 -9.47275e+04 Temperature Pressure (bar) Constr. rmsd 3.01924e+02 6.74658e+01 1.94360e-04 DD step 11309499 load imb.: force 20.3% Step Time Lambda 11309500 226190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97591e+03 1.21962e+04 2.99569e+01 5.71502e+01 -9.11287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49968e+04 -1.50520e+04 -1.25918e+05 3.08723e+04 -9.50460e+04 Temperature Pressure (bar) Constr. rmsd 2.95309e+02 3.35571e+01 1.94643e-04 DD step 11309999 load imb.: force 17.8% Step Time Lambda 11310000 226200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29647e+03 1.22060e+04 2.29501e+01 5.96007e+01 -9.09306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48061e+04 -1.52635e+04 -1.25415e+05 3.15804e+04 -9.38347e+04 Temperature Pressure (bar) Constr. rmsd 3.02082e+02 2.61501e+01 2.03396e-04 DD step 11310499 load imb.: force 18.4% Step Time Lambda 11310500 226210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09082e+03 1.22879e+04 4.44634e+01 6.44086e+01 -9.11568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49308e+04 -1.52275e+04 -1.25827e+05 3.12411e+04 -9.45863e+04 Temperature Pressure (bar) Constr. rmsd 2.98836e+02 -1.68020e+01 2.09489e-04 DD step 11310999 load imb.: force 18.9% Step Time Lambda 11311000 226220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98567e+03 1.24343e+04 3.52847e+01 5.58778e+01 -9.11574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51363e+04 -1.52581e+04 -1.26041e+05 3.16354e+04 -9.44054e+04 Temperature Pressure (bar) Constr. rmsd 3.02608e+02 -3.26762e+01 1.97534e-04 DD step 11311499 load imb.: force 18.2% Step Time Lambda 11311500 226230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00209e+03 1.23022e+04 3.44914e+01 8.81206e+01 -9.12624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46490e+04 -1.52116e+04 -1.25696e+05 3.19246e+04 -9.37714e+04 Temperature Pressure (bar) Constr. rmsd 3.05375e+02 4.82694e+01 1.97567e-04 DD step 11311999 load imb.: force 19.5% Step Time Lambda 11312000 226240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88495e+03 1.24773e+04 2.36517e+01 5.38564e+01 -9.14256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48192e+04 -1.52832e+04 -1.26088e+05 3.13155e+04 -9.47727e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 -7.11415e+01 1.99261e-04 DD step 11312499 load imb.: force 20.3% Step Time Lambda 11312500 226250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99677e+03 1.23148e+04 3.89009e+01 5.04599e+01 -9.10548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45119e+04 -1.51701e+04 -1.25336e+05 3.15720e+04 -9.37639e+04 Temperature Pressure (bar) Constr. rmsd 3.02001e+02 -1.27114e+02 2.06241e-04 DD step 11312999 load imb.: force 18.1% Step Time Lambda 11313000 226260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09615e+03 1.20837e+04 3.58289e+01 6.80904e+01 -9.10794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50634e+04 -1.51336e+04 -1.25993e+05 3.16308e+04 -9.43618e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 8.33479e+01 2.01990e-04 DD step 11313499 load imb.: force 19.0% Step Time Lambda 11313500 226270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07789e+03 1.22238e+04 5.13261e+01 7.89007e+01 -9.16010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49600e+04 -1.52621e+04 -1.26391e+05 3.11491e+04 -9.52421e+04 Temperature Pressure (bar) Constr. rmsd 2.97956e+02 9.27220e+01 2.02716e-04 DD step 11313999 load imb.: force 18.8% Step Time Lambda 11314000 226280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08077e+03 1.22555e+04 2.76193e+01 7.46017e+01 -9.12623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48186e+04 -1.53126e+04 -1.25955e+05 3.14446e+04 -9.45104e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 3.64548e+00 1.97134e-04 DD step 11314499 load imb.: force 20.9% Step Time Lambda 11314500 226290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17639e+03 1.26039e+04 1.77181e+01 5.07339e+01 -9.10403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55182e+04 -1.54724e+04 -1.26182e+05 3.11382e+04 -9.50440e+04 Temperature Pressure (bar) Constr. rmsd 2.97852e+02 -4.14520e+01 1.95438e-04 DD step 11314999 load imb.: force 18.0% Step Time Lambda 11315000 226300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91363e+03 1.21369e+04 2.69264e+01 5.63363e+01 -9.10370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43773e+04 -1.50093e+04 -1.25290e+05 3.16316e+04 -9.36581e+04 Temperature Pressure (bar) Constr. rmsd 3.02572e+02 5.94052e+00 1.98085e-04 DD step 11315499 load imb.: force 18.4% Step Time Lambda 11315500 226310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98911e+03 1.23626e+04 3.00739e+01 4.88462e+01 -9.08329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51063e+04 -1.52773e+04 -1.25786e+05 3.13779e+04 -9.44080e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 1.38005e+01 1.87294e-04 DD step 11315999 load imb.: force 18.5% Step Time Lambda 11316000 226320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15591e+03 1.22130e+04 1.42515e+01 6.90421e+01 -9.10191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46786e+04 -1.52820e+04 -1.25528e+05 3.15947e+04 -9.39328e+04 Temperature Pressure (bar) Constr. rmsd 3.02219e+02 -9.41233e+00 1.93254e-04 DD step 11316499 load imb.: force 21.3% Step Time Lambda 11316500 226330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04565e+03 1.23272e+04 2.29576e+01 5.12412e+01 -9.07292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48146e+04 -1.52552e+04 -1.25352e+05 3.14345e+04 -9.39174e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 -3.37397e+01 1.99441e-04 DD step 11316999 load imb.: force 16.7% Step Time Lambda 11317000 226340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97524e+03 1.21636e+04 2.59629e+01 8.20738e+01 -9.06942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45708e+04 -1.51772e+04 -1.25195e+05 3.13569e+04 -9.38383e+04 Temperature Pressure (bar) Constr. rmsd 2.99944e+02 6.80803e+01 1.98218e-04 DD step 11317499 load imb.: force 16.8% Step Time Lambda 11317500 226350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01789e+03 1.23112e+04 1.99284e+01 6.50641e+01 -9.08934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44770e+04 -1.50943e+04 -1.25051e+05 3.16185e+04 -9.34322e+04 Temperature Pressure (bar) Constr. rmsd 3.02446e+02 -1.61716e+01 2.09031e-04 DD step 11317999 load imb.: force 17.2% Step Time Lambda 11318000 226360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96792e+03 1.23869e+04 1.22609e+01 5.29675e+01 -9.11821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50093e+04 -1.52267e+04 -1.25998e+05 3.08166e+04 -9.51814e+04 Temperature Pressure (bar) Constr. rmsd 2.94776e+02 -1.73647e+01 1.98455e-04 DD step 11318499 load imb.: force 17.5% Step Time Lambda 11318500 226370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13279e+03 1.23021e+04 2.02601e+01 6.96680e+01 -9.13132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48422e+04 -1.53493e+04 -1.25980e+05 3.16958e+04 -9.42840e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 -1.33479e+01 1.97970e-04 DD step 11318999 load imb.: force 17.9% Step Time Lambda 11319000 226380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08306e+03 1.22968e+04 2.68805e+01 7.95052e+01 -9.11552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52734e+04 -1.52937e+04 -1.26236e+05 3.11670e+04 -9.50690e+04 Temperature Pressure (bar) Constr. rmsd 2.98127e+02 8.20355e+01 1.95900e-04 DD step 11319499 load imb.: force 17.7% Step Time Lambda 11319500 226390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05015e+03 1.23161e+04 2.38142e+01 7.94946e+01 -9.19418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47352e+04 -1.53348e+04 -1.26542e+05 3.13681e+04 -9.51741e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 -6.11157e+01 1.93888e-04 DD step 11319999 load imb.: force 17.4% Step Time Lambda 11320000 226400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11101e+03 1.23018e+04 2.25794e+01 5.42101e+01 -9.07535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46521e+04 -1.54497e+04 -1.25366e+05 3.12061e+04 -9.41595e+04 Temperature Pressure (bar) Constr. rmsd 2.98502e+02 2.91796e+01 1.95901e-04 DD step 11320499 load imb.: force 18.6% Step Time Lambda 11320500 226410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07494e+03 1.23756e+04 1.88641e+01 8.73170e+01 -9.10379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53160e+04 -1.53576e+04 -1.26155e+05 3.09555e+04 -9.51993e+04 Temperature Pressure (bar) Constr. rmsd 2.96104e+02 2.40861e+01 1.76201e-04 DD step 11320999 load imb.: force 18.6% Step Time Lambda 11321000 226420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36845e+03 1.20426e+04 2.94334e+01 5.75776e+01 -9.14875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41588e+04 -1.51660e+04 -1.25314e+05 3.16100e+04 -9.37043e+04 Temperature Pressure (bar) Constr. rmsd 3.02365e+02 -5.79068e+01 1.92746e-04 DD step 11321499 load imb.: force 22.8% Step Time Lambda 11321500 226430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08172e+03 1.23343e+04 4.29570e+01 9.03563e+01 -9.12092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48991e+04 -1.52667e+04 -1.25826e+05 3.15850e+04 -9.42407e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 5.30125e+01 1.89517e-04 DD step 11321999 load imb.: force 22.5% Step Time Lambda 11322000 226440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12141e+03 1.22647e+04 2.70665e+01 7.23825e+01 -9.09217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53975e+04 -1.53647e+04 -1.26198e+05 3.14186e+04 -9.47798e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 1.94816e+01 1.95684e-04 DD step 11322499 load imb.: force 19.3% Step Time Lambda 11322500 226450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16756e+03 1.21898e+04 3.40884e+01 5.68953e+01 -9.14852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50204e+04 -1.51638e+04 -1.26221e+05 3.13317e+04 -9.48894e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 1.14327e+02 1.94275e-04 DD step 11322999 load imb.: force 20.0% Step Time Lambda 11323000 226460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04959e+03 1.23672e+04 3.17506e+01 5.90455e+01 -9.08783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55756e+04 -1.52932e+04 -1.26240e+05 3.11407e+04 -9.50989e+04 Temperature Pressure (bar) Constr. rmsd 2.97876e+02 -1.48442e+01 1.81463e-04 DD step 11323499 load imb.: force 19.8% Step Time Lambda 11323500 226470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93295e+03 1.23076e+04 1.67133e+01 6.33668e+01 -9.08498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45949e+04 -1.52565e+04 -1.25381e+05 3.09837e+04 -9.43969e+04 Temperature Pressure (bar) Constr. rmsd 2.96374e+02 5.53673e+01 1.97739e-04 DD step 11323999 load imb.: force 18.2% Step Time Lambda 11324000 226480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14535e+03 1.24803e+04 1.80975e+01 7.13082e+01 -9.08751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53950e+04 -1.53956e+04 -1.25951e+05 3.18946e+04 -9.40560e+04 Temperature Pressure (bar) Constr. rmsd 3.05087e+02 5.96980e-01 2.04906e-04 DD step 11324499 load imb.: force 20.9% Step Time Lambda 11324500 226490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15400e+03 1.22997e+04 2.54497e+01 7.21913e+01 -9.09107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51915e+04 -1.52695e+04 -1.25820e+05 3.15241e+04 -9.42962e+04 Temperature Pressure (bar) Constr. rmsd 3.01544e+02 5.05102e+01 1.96503e-04 DD step 11324999 load imb.: force 16.7% Step Time Lambda 11325000 226500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07072e+03 1.21040e+04 2.88497e+01 8.11186e+01 -9.09930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48713e+04 -1.52337e+04 -1.25813e+05 3.11258e+04 -9.46876e+04 Temperature Pressure (bar) Constr. rmsd 2.97733e+02 -1.98747e+01 1.95017e-04 DD step 11325499 load imb.: force 19.4% Step Time Lambda 11325500 226510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18476e+03 1.23722e+04 1.86869e+01 5.87555e+01 -9.08485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51403e+04 -1.52871e+04 -1.25641e+05 3.16140e+04 -9.40275e+04 Temperature Pressure (bar) Constr. rmsd 3.02404e+02 -1.41896e+01 1.98586e-04 DD step 11325999 load imb.: force 19.0% Step Time Lambda 11326000 226520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93161e+03 1.22962e+04 2.66660e+01 4.60682e+01 -9.10605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48174e+04 -1.51627e+04 -1.25740e+05 3.10432e+04 -9.46969e+04 Temperature Pressure (bar) Constr. rmsd 2.96943e+02 5.54954e+01 2.00187e-04 DD step 11326499 load imb.: force 16.0% Step Time Lambda 11326500 226530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04590e+03 1.22470e+04 2.29766e+01 6.20113e+01 -9.11825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47844e+04 -1.51554e+04 -1.25744e+05 3.21545e+04 -9.35900e+04 Temperature Pressure (bar) Constr. rmsd 3.07574e+02 -9.53443e+01 1.90405e-04 DD step 11326999 load imb.: force 17.2% Step Time Lambda 11327000 226540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16970e+03 1.22394e+04 3.99546e+01 6.67186e+01 -9.13395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46426e+04 -1.53367e+04 -1.25803e+05 3.13852e+04 -9.44178e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 -1.34797e+02 1.86126e-04 DD step 11327499 load imb.: force 19.3% Step Time Lambda 11327500 226550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00218e+03 1.21552e+04 2.68304e+01 5.84601e+01 -9.07537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51248e+04 -1.51697e+04 -1.25806e+05 3.13541e+04 -9.44514e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 3.26902e+01 1.91134e-04 DD step 11327999 load imb.: force 20.8% Step Time Lambda 11328000 226560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07679e+03 1.20750e+04 3.48294e+01 6.80513e+01 -9.07881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46919e+04 -1.52792e+04 -1.25505e+05 3.15530e+04 -9.39515e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 1.32647e+01 1.92180e-04 DD step 11328499 load imb.: force 20.1% Step Time Lambda 11328500 226570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19208e+03 1.20783e+04 1.98871e+01 8.01200e+01 -9.16337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53211e+04 -1.52898e+04 -1.26874e+05 3.15847e+04 -9.52896e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 6.44839e+01 1.93840e-04 DD step 11328999 load imb.: force 17.6% Step Time Lambda 11329000 226580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03764e+03 1.24613e+04 2.43980e+01 8.92120e+01 -9.05198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51024e+04 -1.52644e+04 -1.25274e+05 3.13133e+04 -9.39608e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 -1.49475e+01 1.90111e-04 DD step 11329499 load imb.: force 18.4% Step Time Lambda 11329500 226590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10911e+03 1.21440e+04 2.26031e+01 5.97419e+01 -9.09725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51861e+04 -1.51811e+04 -1.26004e+05 3.12604e+04 -9.47439e+04 Temperature Pressure (bar) Constr. rmsd 2.99021e+02 6.41770e+01 1.97689e-04 DD step 11329999 load imb.: force 18.4% Step Time Lambda 11330000 226600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06710e+03 1.23536e+04 1.41789e+01 6.20220e+01 -9.09359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55024e+04 -1.53504e+04 -1.26292e+05 3.20462e+04 -9.42456e+04 Temperature Pressure (bar) Constr. rmsd 3.06537e+02 1.41773e+02 1.96418e-04 DD step 11330499 load imb.: force 18.6% Step Time Lambda 11330500 226610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03652e+03 1.23913e+04 4.49209e+01 6.51060e+01 -9.10823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52675e+04 -1.53174e+04 -1.26129e+05 3.08858e+04 -9.52436e+04 Temperature Pressure (bar) Constr. rmsd 2.95438e+02 5.67412e+01 2.03700e-04 DD step 11330999 load imb.: force 19.4% Step Time Lambda 11331000 226620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09460e+03 1.23481e+04 1.18131e+01 5.56273e+01 -9.09194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50880e+04 -1.52713e+04 -1.25769e+05 3.15497e+04 -9.42188e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 -3.83301e+01 1.85073e-04 DD step 11331499 load imb.: force 19.9% Step Time Lambda 11331500 226630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89219e+03 1.20796e+04 2.28717e+01 5.86500e+01 -9.10499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44965e+04 -1.51258e+04 -1.25619e+05 3.14066e+04 -9.42123e+04 Temperature Pressure (bar) Constr. rmsd 3.00420e+02 3.85290e+01 2.04315e-04 DD step 11331999 load imb.: force 18.5% Step Time Lambda 11332000 226640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97914e+03 1.23145e+04 3.59805e+01 4.91389e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48450e+04 -1.52621e+04 -1.26096e+05 3.11902e+04 -9.49053e+04 Temperature Pressure (bar) Constr. rmsd 2.98350e+02 -4.85715e+01 1.96313e-04 DD step 11332499 load imb.: force 19.2% Step Time Lambda 11332500 226650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06864e+03 1.24309e+04 3.24165e+01 6.68152e+01 -9.09114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56893e+04 -1.53225e+04 -1.26324e+05 3.13119e+04 -9.50125e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 1.94496e+01 2.01249e-04 DD step 11332999 load imb.: force 19.2% Step Time Lambda 11333000 226660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01275e+03 1.23099e+04 3.11567e+01 6.50396e+01 -9.07271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52015e+04 -1.51305e+04 -1.25640e+05 3.11371e+04 -9.45032e+04 Temperature Pressure (bar) Constr. rmsd 2.97841e+02 -3.86335e+00 1.95761e-04 DD step 11333499 load imb.: force 20.3% Step Time Lambda 11333500 226670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06478e+03 1.22696e+04 3.58393e+01 7.84672e+01 -9.09018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51020e+04 -1.52454e+04 -1.25801e+05 3.12679e+04 -9.45327e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 -1.03819e+01 2.01744e-04 DD step 11333999 load imb.: force 21.1% Step Time Lambda 11334000 226680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02587e+03 1.21749e+04 2.52904e+01 6.95074e+01 -9.09505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46280e+04 -1.53038e+04 -1.25587e+05 3.11694e+04 -9.44173e+04 Temperature Pressure (bar) Constr. rmsd 2.98151e+02 -3.50858e+01 1.94846e-04 DD step 11334499 load imb.: force 18.0% Step Time Lambda 11334500 226690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05751e+03 1.24225e+04 2.52889e+01 6.36451e+01 -9.06391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54643e+04 -1.53484e+04 -1.25883e+05 3.13005e+04 -9.45825e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 5.40051e+01 1.99495e-04 DD step 11334999 load imb.: force 17.9% Step Time Lambda 11335000 226700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16579e+03 1.24742e+04 3.57260e+01 6.00892e+01 -9.14664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50222e+04 -1.55184e+04 -1.26271e+05 3.13475e+04 -9.49237e+04 Temperature Pressure (bar) Constr. rmsd 2.99854e+02 -3.15071e+01 1.96587e-04 DD step 11335499 load imb.: force 24.5% Step Time Lambda 11335500 226710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96493e+03 1.21481e+04 3.47394e+01 5.45486e+01 -9.15036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45776e+04 -1.53393e+04 -1.26218e+05 3.13400e+04 -9.48780e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 8.16496e+01 2.08029e-04 DD step 11335999 load imb.: force 21.0% Step Time Lambda 11336000 226720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09234e+03 1.24302e+04 3.90154e+01 6.35797e+01 -9.10351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49188e+04 -1.54406e+04 -1.25769e+05 3.10969e+04 -9.46725e+04 Temperature Pressure (bar) Constr. rmsd 2.97457e+02 4.79933e+01 1.99201e-04 DD step 11336499 load imb.: force 20.4% Step Time Lambda 11336500 226730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86736e+03 1.23033e+04 3.09394e+01 4.75610e+01 -9.13039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50636e+04 -1.53422e+04 -1.26461e+05 3.14205e+04 -9.50401e+04 Temperature Pressure (bar) Constr. rmsd 3.00552e+02 4.34133e+00 1.91932e-04 DD step 11336999 load imb.: force 17.4% Step Time Lambda 11337000 226740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01430e+03 1.22384e+04 3.90819e+01 6.95968e+01 -9.07001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51889e+04 -1.52569e+04 -1.25784e+05 3.11043e+04 -9.46802e+04 Temperature Pressure (bar) Constr. rmsd 2.97527e+02 -1.63651e+01 1.84448e-04 DD step 11337499 load imb.: force 20.9% Step Time Lambda 11337500 226750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04749e+03 1.20787e+04 3.10351e+01 7.06314e+01 -9.07540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49050e+04 -1.52325e+04 -1.25664e+05 3.10034e+04 -9.46602e+04 Temperature Pressure (bar) Constr. rmsd 2.96563e+02 2.37237e+01 1.97291e-04 DD step 11337999 load imb.: force 18.4% Step Time Lambda 11338000 226760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11800e+03 1.22722e+04 4.17707e+01 6.32663e+01 -9.16119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51746e+04 -1.53061e+04 -1.26597e+05 3.10696e+04 -9.55277e+04 Temperature Pressure (bar) Constr. rmsd 2.97196e+02 2.22100e+01 2.04725e-04 DD step 11338499 load imb.: force 18.2% Step Time Lambda 11338500 226770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08006e+03 1.21688e+04 4.05936e+01 4.66403e+01 -9.15368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48201e+04 -1.52213e+04 -1.26242e+05 3.11785e+04 -9.50636e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 4.73831e+01 1.98007e-04 DD step 11338999 load imb.: force 21.6% Step Time Lambda 11339000 226780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12075e+03 1.22349e+04 3.27667e+01 5.28914e+01 -9.08039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48311e+04 -1.53699e+04 -1.25564e+05 3.11580e+04 -9.44056e+04 Temperature Pressure (bar) Constr. rmsd 2.98041e+02 8.94436e+00 1.92008e-04 DD step 11339499 load imb.: force 19.7% Step Time Lambda 11339500 226790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14011e+03 1.22896e+04 4.37772e+01 5.81956e+01 -9.12266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52834e+04 -1.54716e+04 -1.26450e+05 3.13042e+04 -9.51458e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 -1.32936e+01 2.06504e-04 DD step 11339999 load imb.: force 16.7% Step Time Lambda 11340000 226800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89533e+03 1.23829e+04 3.80553e+01 5.55863e+01 -9.16121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51982e+04 -1.52738e+04 -1.26712e+05 3.18405e+04 -9.48718e+04 Temperature Pressure (bar) Constr. rmsd 3.04570e+02 -5.02193e+00 2.03304e-04 DD step 11340499 load imb.: force 17.6% Step Time Lambda 11340500 226810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13713e+03 1.21372e+04 4.20696e+01 6.21187e+01 -9.12337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43345e+04 -1.51626e+04 -1.25352e+05 3.12479e+04 -9.41043e+04 Temperature Pressure (bar) Constr. rmsd 2.98902e+02 -2.28404e+01 1.87070e-04 DD step 11340999 load imb.: force 20.6% Step Time Lambda 11341000 226820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11562e+03 1.20596e+04 3.58469e+01 4.53949e+01 -9.11502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43903e+04 -1.52166e+04 -1.25501e+05 3.11046e+04 -9.43960e+04 Temperature Pressure (bar) Constr. rmsd 2.97531e+02 -1.25292e+01 1.86222e-04 DD step 11341499 load imb.: force 22.5% Step Time Lambda 11341500 226830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02405e+03 1.22680e+04 1.99145e+01 5.76179e+01 -9.07639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48781e+04 -1.52542e+04 -1.25527e+05 3.14883e+04 -9.40382e+04 Temperature Pressure (bar) Constr. rmsd 3.01201e+02 8.73938e-01 2.02059e-04 DD step 11341999 load imb.: force 17.8% Step Time Lambda 11342000 226840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95818e+03 1.21821e+04 3.15819e+01 5.92866e+01 -9.12638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40242e+04 -1.51076e+04 -1.25164e+05 3.14836e+04 -9.36808e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 -4.32421e+01 1.96677e-04 DD step 11342499 load imb.: force 18.5% Step Time Lambda 11342500 226850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08915e+03 1.22529e+04 4.16953e+01 8.70722e+01 -9.14407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44310e+04 -1.51824e+04 -1.25583e+05 3.17674e+04 -9.38159e+04 Temperature Pressure (bar) Constr. rmsd 3.03871e+02 -5.85498e+01 1.91728e-04 DD step 11342999 load imb.: force 18.8% Step Time Lambda 11343000 226860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08292e+03 1.24196e+04 2.09302e+01 4.80853e+01 -9.04291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49295e+04 -1.53593e+04 -1.25146e+05 3.17491e+04 -9.33973e+04 Temperature Pressure (bar) Constr. rmsd 3.03696e+02 -1.30529e+01 1.89130e-04 DD step 11343499 load imb.: force 19.8% Step Time Lambda 11343500 226870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20169e+03 1.23169e+04 2.74756e+01 7.33434e+01 -9.12950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48126e+04 -1.53177e+04 -1.25806e+05 3.13517e+04 -9.44542e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 -1.56303e+00 2.02834e-04 DD step 11343999 load imb.: force 19.2% Step Time Lambda 11344000 226880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19333e+03 1.19872e+04 2.57606e+01 6.57708e+01 -9.06556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45019e+04 -1.51995e+04 -1.25085e+05 3.13827e+04 -9.37022e+04 Temperature Pressure (bar) Constr. rmsd 3.00191e+02 1.25238e+02 2.08115e-04 DD step 11344499 load imb.: force 19.4% Step Time Lambda 11344500 226890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11315e+03 1.21417e+04 2.30200e+01 7.47473e+01 -9.10751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48453e+04 -1.52857e+04 -1.25853e+05 3.14220e+04 -9.44314e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 1.01205e+02 1.95299e-04 DD step 11344999 load imb.: force 19.2% Step Time Lambda 11345000 226900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15818e+03 1.22310e+04 2.14271e+01 5.97304e+01 -9.11705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44815e+04 -1.53371e+04 -1.25519e+05 3.12280e+04 -9.42906e+04 Temperature Pressure (bar) Constr. rmsd 2.98711e+02 -1.55647e+01 1.96434e-04 DD step 11345499 load imb.: force 20.0% Step Time Lambda 11345500 226910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09535e+03 1.20631e+04 1.56600e+01 6.19527e+01 -9.09057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42183e+04 -1.52021e+04 -1.25090e+05 3.14004e+04 -9.36897e+04 Temperature Pressure (bar) Constr. rmsd 3.00360e+02 -5.19842e+01 1.91759e-04 DD step 11345999 load imb.: force 17.6% Step Time Lambda 11346000 226920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01660e+03 1.22783e+04 3.11770e+01 5.36837e+01 -9.15934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47051e+04 -1.52184e+04 -1.26137e+05 3.15331e+04 -9.46041e+04 Temperature Pressure (bar) Constr. rmsd 3.01629e+02 3.97708e+01 2.06384e-04 DD step 11346499 load imb.: force 19.3% Step Time Lambda 11346500 226930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88409e+03 1.20625e+04 2.84928e+01 7.02784e+01 -9.12930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44729e+04 -1.51863e+04 -1.25907e+05 3.11977e+04 -9.47091e+04 Temperature Pressure (bar) Constr. rmsd 2.98421e+02 1.44126e+01 1.94736e-04 DD step 11346999 load imb.: force 17.7% Step Time Lambda 11347000 226940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15598e+03 1.22707e+04 2.80992e+01 7.80582e+01 -9.06826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46898e+04 -1.54459e+04 -1.25285e+05 3.14328e+04 -9.38526e+04 Temperature Pressure (bar) Constr. rmsd 3.00670e+02 7.87993e+01 1.95580e-04 DD step 11347499 load imb.: force 24.4% Step Time Lambda 11347500 226950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32642e+03 1.22938e+04 2.50362e+01 6.97082e+01 -9.11032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49553e+04 -1.54777e+04 -1.25821e+05 3.14381e+04 -9.43832e+04 Temperature Pressure (bar) Constr. rmsd 3.00721e+02 2.58473e+01 1.97895e-04 DD step 11347999 load imb.: force 22.0% Step Time Lambda 11348000 226960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07647e+03 1.22386e+04 2.58103e+01 8.48160e+01 -9.15705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50513e+04 -1.53033e+04 -1.26499e+05 3.10992e+04 -9.54002e+04 Temperature Pressure (bar) Constr. rmsd 2.97479e+02 4.35965e+00 1.92643e-04 DD step 11348499 load imb.: force 20.9% Step Time Lambda 11348500 226970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05898e+03 1.26635e+04 5.96611e+01 5.73228e+01 -9.07325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52664e+04 -1.56028e+04 -1.25762e+05 3.14427e+04 -9.43196e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 5.69792e+01 1.86217e-04 DD step 11348999 load imb.: force 18.9% Step Time Lambda 11349000 226980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02345e+03 1.23039e+04 1.97657e+01 6.50426e+01 -9.12055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51991e+04 -1.52225e+04 -1.26215e+05 3.16053e+04 -9.46096e+04 Temperature Pressure (bar) Constr. rmsd 3.02320e+02 1.89002e+01 2.01612e-04 DD step 11349499 load imb.: force 19.9% Step Time Lambda 11349500 226990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04802e+03 1.22874e+04 2.79912e+01 5.09492e+01 -9.10335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51308e+04 -1.53378e+04 -1.26088e+05 3.16807e+04 -9.44070e+04 Temperature Pressure (bar) Constr. rmsd 3.03042e+02 -1.62923e+01 2.07263e-04 DD step 11349999 load imb.: force 17.9% Step Time Lambda 11350000 227000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10098e+03 1.23809e+04 3.68566e+01 6.05663e+01 -9.06818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51362e+04 -1.53764e+04 -1.25615e+05 3.15640e+04 -9.40511e+04 Temperature Pressure (bar) Constr. rmsd 3.01925e+02 4.80419e+01 2.06764e-04 DD step 11350499 load imb.: force 19.3% Step Time Lambda 11350500 227010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03433e+03 1.24136e+04 5.36250e+01 8.02875e+01 -9.14149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50635e+04 -1.52276e+04 -1.26124e+05 3.10825e+04 -9.50417e+04 Temperature Pressure (bar) Constr. rmsd 2.97320e+02 4.70019e+01 1.94183e-04 DD step 11350999 load imb.: force 21.4% Step Time Lambda 11351000 227020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84403e+03 1.23788e+04 2.20651e+01 6.12123e+01 -9.05597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52476e+04 -1.52385e+04 -1.25740e+05 3.13670e+04 -9.43727e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 6.40537e+01 1.96366e-04 DD step 11351499 load imb.: force 21.1% Step Time Lambda 11351500 227030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94602e+03 1.21988e+04 5.00789e+01 6.94432e+01 -9.13136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47204e+04 -1.52095e+04 -1.25979e+05 3.08691e+04 -9.51101e+04 Temperature Pressure (bar) Constr. rmsd 2.95278e+02 4.36620e+01 1.90157e-04 DD step 11351999 load imb.: force 17.7% Step Time Lambda 11352000 227040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09702e+03 1.22258e+04 2.15572e+01 5.99497e+01 -9.10404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45482e+04 -1.52993e+04 -1.25483e+05 3.11903e+04 -9.42931e+04 Temperature Pressure (bar) Constr. rmsd 2.98351e+02 4.52197e+01 1.98400e-04 DD step 11352499 load imb.: force 19.8% Step Time Lambda 11352500 227050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95163e+03 1.23042e+04 3.37906e+01 7.16420e+01 -9.14186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46072e+04 -1.52777e+04 -1.25942e+05 3.21615e+04 -9.37808e+04 Temperature Pressure (bar) Constr. rmsd 3.07640e+02 1.10889e+02 1.95991e-04 DD step 11352999 load imb.: force 18.8% Step Time Lambda 11353000 227060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08054e+03 1.21621e+04 2.70227e+01 6.04468e+01 -9.14178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51543e+04 -1.52593e+04 -1.26501e+05 3.14858e+04 -9.50154e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 5.26970e+00 1.95178e-04 DD step 11353499 load imb.: force 20.4% Step Time Lambda 11353500 227070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91360e+03 1.21960e+04 2.37351e+01 7.01716e+01 -9.01801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53090e+04 -1.51721e+04 -1.25458e+05 3.12671e+04 -9.41906e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 -1.85568e+01 2.02136e-04 DD step 11353999 load imb.: force 20.4% Step Time Lambda 11354000 227080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13567e+03 1.21323e+04 3.02193e+01 4.48287e+01 -9.13813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46068e+04 -1.51011e+04 -1.25746e+05 3.14077e+04 -9.43384e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 1.99815e+01 1.98726e-04 DD step 11354499 load imb.: force 18.4% Step Time Lambda 11354500 227090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06164e+03 1.21995e+04 3.55742e+01 6.07068e+01 -9.10682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47500e+04 -1.53495e+04 -1.25810e+05 3.10100e+04 -9.48002e+04 Temperature Pressure (bar) Constr. rmsd 2.96626e+02 2.86473e+01 1.93479e-04 DD step 11354999 load imb.: force 19.7% Step Time Lambda 11355000 227100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02947e+03 1.21758e+04 1.66774e+01 6.56670e+01 -9.12236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46166e+04 -1.51805e+04 -1.25733e+05 3.18155e+04 -9.39177e+04 Temperature Pressure (bar) Constr. rmsd 3.04331e+02 1.09757e+02 2.01524e-04 DD step 11355499 load imb.: force 22.1% Step Time Lambda 11355500 227110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09345e+03 1.21752e+04 3.11195e+01 6.90573e+01 -9.04377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42817e+04 -1.52417e+04 -1.24592e+05 3.14516e+04 -9.31406e+04 Temperature Pressure (bar) Constr. rmsd 3.00850e+02 8.68009e+01 2.04800e-04 DD step 11355999 load imb.: force 19.5% Step Time Lambda 11356000 227120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94089e+03 1.23472e+04 2.16675e+01 8.35829e+01 -9.08465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45982e+04 -1.50966e+04 -1.25148e+05 3.15575e+04 -9.35904e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 -2.31526e+01 1.95951e-04 DD step 11356499 load imb.: force 17.7% Step Time Lambda 11356500 227130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09936e+03 1.25327e+04 4.64908e+01 7.34708e+01 -9.13725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54795e+04 -1.53723e+04 -1.26472e+05 3.15620e+04 -9.49102e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 -2.75451e-01 2.06953e-04 DD step 11356999 load imb.: force 20.4% Step Time Lambda 11357000 227140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05592e+03 1.21563e+04 3.96439e+01 4.67142e+01 -9.12330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45877e+04 -1.51434e+04 -1.25665e+05 3.14043e+04 -9.42612e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 7.14213e+00 2.00243e-04 DD step 11357499 load imb.: force 21.9% Step Time Lambda 11357500 227150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11666e+03 1.23163e+04 2.84193e+01 7.09315e+01 -9.11716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44529e+04 -1.54069e+04 -1.25499e+05 3.12894e+04 -9.42097e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 6.49569e+01 2.09008e-04 DD step 11357999 load imb.: force 22.1% Step Time Lambda 11358000 227160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10260e+03 1.23759e+04 2.30695e+01 4.96610e+01 -9.09242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49886e+04 -1.52849e+04 -1.25646e+05 3.14658e+04 -9.41806e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 -4.71710e+01 1.95757e-04 DD step 11358499 load imb.: force 20.6% Step Time Lambda 11358500 227170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04434e+03 1.22991e+04 2.56451e+01 5.46040e+01 -9.08849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47986e+04 -1.53805e+04 -1.25640e+05 3.15260e+04 -9.41142e+04 Temperature Pressure (bar) Constr. rmsd 3.01562e+02 -4.50279e+01 2.05933e-04 DD step 11358999 load imb.: force 19.5% Step Time Lambda 11359000 227180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14922e+03 1.22559e+04 3.56341e+01 7.86432e+01 -9.11022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49415e+04 -1.52808e+04 -1.25805e+05 3.12391e+04 -9.45661e+04 Temperature Pressure (bar) Constr. rmsd 2.98817e+02 -3.74988e+01 1.87688e-04 DD step 11359499 load imb.: force 17.2% Step Time Lambda 11359500 227190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84948e+03 1.22528e+04 2.62076e+01 5.95464e+01 -9.09544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48431e+04 -1.53247e+04 -1.25934e+05 3.17207e+04 -9.42135e+04 Temperature Pressure (bar) Constr. rmsd 3.03424e+02 4.91863e+01 2.01504e-04 DD step 11359999 load imb.: force 16.8% Step Time Lambda 11360000 227200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96211e+03 1.22771e+04 3.90951e+01 7.14372e+01 -9.13149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46273e+04 -1.52602e+04 -1.25853e+05 3.18196e+04 -9.40331e+04 Temperature Pressure (bar) Constr. rmsd 3.04370e+02 -1.72578e+01 1.91147e-04 DD step 11360499 load imb.: force 17.3% Step Time Lambda 11360500 227210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10874e+03 1.24206e+04 3.82838e+01 4.17539e+01 -9.20073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45746e+04 -1.53282e+04 -1.26301e+05 3.10544e+04 -9.52463e+04 Temperature Pressure (bar) Constr. rmsd 2.97050e+02 -7.87486e+01 1.94200e-04 DD step 11360999 load imb.: force 20.6% Step Time Lambda 11361000 227220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13043e+03 1.24075e+04 2.54908e+01 7.58559e+01 -9.09424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54055e+04 -1.53505e+04 -1.26059e+05 3.12469e+04 -9.48122e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 -2.12272e+01 2.06872e-04 DD step 11361499 load imb.: force 22.7% Step Time Lambda 11361500 227230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99320e+03 1.23524e+04 2.42581e+01 7.85529e+01 -9.08389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45614e+04 -1.53947e+04 -1.25347e+05 3.10429e+04 -9.43036e+04 Temperature Pressure (bar) Constr. rmsd 2.96941e+02 -2.22031e-01 1.84634e-04 DD step 11361999 load imb.: force 19.5% Step Time Lambda 11362000 227240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95835e+03 1.23375e+04 4.51717e+01 5.07813e+01 -9.07960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55431e+04 -1.53136e+04 -1.26261e+05 3.11820e+04 -9.50789e+04 Temperature Pressure (bar) Constr. rmsd 2.98271e+02 -2.45690e+01 2.00725e-04 DD step 11362499 load imb.: force 18.6% Step Time Lambda 11362500 227250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19760e+03 1.22776e+04 2.89780e+01 6.86167e+01 -9.16971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45149e+04 -1.53546e+04 -1.25994e+05 3.15041e+04 -9.44898e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 -2.17377e+01 1.91887e-04 DD step 11362999 load imb.: force 18.3% Step Time Lambda 11363000 227260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03390e+03 1.23628e+04 2.83866e+01 8.99098e+01 -9.11253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55525e+04 -1.54001e+04 -1.26563e+05 3.14555e+04 -9.51075e+04 Temperature Pressure (bar) Constr. rmsd 3.00887e+02 9.38660e+01 1.88531e-04 DD step 11363499 load imb.: force 19.2% Step Time Lambda 11363500 227270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92272e+03 1.19956e+04 3.44333e+01 7.04436e+01 -9.10149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49910e+04 -1.51273e+04 -1.26110e+05 3.12280e+04 -9.48819e+04 Temperature Pressure (bar) Constr. rmsd 2.98711e+02 7.83983e+01 2.02006e-04 DD step 11363999 load imb.: force 19.4% Step Time Lambda 11364000 227280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03511e+03 1.19643e+04 2.76820e+01 6.08980e+01 -9.11183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48481e+04 -1.51228e+04 -1.26001e+05 3.10455e+04 -9.49557e+04 Temperature Pressure (bar) Constr. rmsd 2.96965e+02 -5.36000e+01 1.94779e-04 DD step 11364499 load imb.: force 18.6% Step Time Lambda 11364500 227290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99104e+03 1.22789e+04 3.44307e+01 6.03745e+01 -9.10445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51132e+04 -1.52973e+04 -1.26090e+05 3.12177e+04 -9.48725e+04 Temperature Pressure (bar) Constr. rmsd 2.98612e+02 4.62960e+01 1.93644e-04 DD step 11364999 load imb.: force 19.2% Step Time Lambda 11365000 227300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11458e+03 1.22123e+04 2.30226e+01 5.44222e+01 -9.11852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49993e+04 -1.53244e+04 -1.26105e+05 3.10879e+04 -9.50168e+04 Temperature Pressure (bar) Constr. rmsd 2.97371e+02 1.27994e+02 1.92412e-04 DD step 11365499 load imb.: force 19.8% Step Time Lambda 11365500 227310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00932e+03 1.21887e+04 1.65941e+01 5.59138e+01 -9.12550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51671e+04 -1.52852e+04 -1.26437e+05 3.13969e+04 -9.50399e+04 Temperature Pressure (bar) Constr. rmsd 3.00327e+02 -3.26014e+01 1.89750e-04 DD step 11365999 load imb.: force 19.6% Step Time Lambda 11366000 227320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99388e+03 1.18452e+04 2.79131e+01 5.59829e+01 -9.09708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42955e+04 -1.50474e+04 -1.25391e+05 3.13333e+04 -9.40573e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 -3.29457e+01 1.92671e-04 DD step 11366499 load imb.: force 20.2% Step Time Lambda 11366500 227330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22848e+03 1.22796e+04 2.31165e+01 5.89130e+01 -9.13056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45753e+04 -1.51883e+04 -1.25479e+05 3.13305e+04 -9.41485e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 -5.90052e+01 1.90747e-04 DD step 11366999 load imb.: force 20.4% Step Time Lambda 11367000 227340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99320e+03 1.20620e+04 2.13492e+01 5.95332e+01 -9.05858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49804e+04 -1.52979e+04 -1.25728e+05 3.15022e+04 -9.42258e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 4.74450e+01 1.97931e-04 DD step 11367499 load imb.: force 22.9% Step Time Lambda 11367500 227350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26021e+03 1.23231e+04 3.20204e+01 5.00876e+01 -9.13203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50965e+04 -1.55369e+04 -1.26288e+05 3.14845e+04 -9.48038e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 1.22847e+01 2.03616e-04 DD step 11367999 load imb.: force 18.6% Step Time Lambda 11368000 227360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20694e+03 1.22679e+04 2.47761e+01 5.22019e+01 -9.12170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47274e+04 -1.51530e+04 -1.25546e+05 3.14153e+04 -9.41303e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 3.45628e+01 1.98679e-04 DD step 11368499 load imb.: force 22.6% Step Time Lambda 11368500 227370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12599e+03 1.22517e+04 2.89336e+01 6.73279e+01 -9.04656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50982e+04 -1.54542e+04 -1.25544e+05 3.11898e+04 -9.43543e+04 Temperature Pressure (bar) Constr. rmsd 2.98345e+02 3.75190e+01 1.89753e-04 DD step 11368999 load imb.: force 20.9% Step Time Lambda 11369000 227380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98201e+03 1.23499e+04 2.49074e+01 7.17892e+01 -9.08068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51717e+04 -1.52581e+04 -1.25808e+05 3.11947e+04 -9.46133e+04 Temperature Pressure (bar) Constr. rmsd 2.98392e+02 2.55728e+01 2.07051e-04 DD step 11369499 load imb.: force 18.4% Step Time Lambda 11369500 227390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09341e+03 1.21562e+04 1.78143e+01 7.24472e+01 -9.07876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43467e+04 -1.51543e+04 -1.24949e+05 3.09732e+04 -9.39755e+04 Temperature Pressure (bar) Constr. rmsd 2.96274e+02 1.25810e+01 1.93064e-04 DD step 11369999 load imb.: force 21.5% Step Time Lambda 11370000 227400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93250e+03 1.23754e+04 1.72281e+01 4.94404e+01 -9.08432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54558e+04 -1.52730e+04 -1.26197e+05 3.10309e+04 -9.51665e+04 Temperature Pressure (bar) Constr. rmsd 2.96826e+02 -2.92367e+01 1.95643e-04 DD step 11370499 load imb.: force 21.5% Step Time Lambda 11370500 227410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02100e+03 1.22555e+04 4.18719e+01 6.12564e+01 -9.07441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47799e+04 -1.53280e+04 -1.25472e+05 3.11793e+04 -9.42932e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 3.32323e+01 1.90041e-04 DD step 11370999 load imb.: force 18.0% Step Time Lambda 11371000 227420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98954e+03 1.22587e+04 3.09030e+01 6.54696e+01 -9.06983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44693e+04 -1.52465e+04 -1.25069e+05 3.11808e+04 -9.38886e+04 Temperature Pressure (bar) Constr. rmsd 2.98260e+02 2.66345e+01 1.98787e-04 DD step 11371499 load imb.: force 22.5% Step Time Lambda 11371500 227430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87900e+03 1.23028e+04 1.80243e+01 6.47873e+01 -9.03951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56197e+04 -1.54116e+04 -1.26162e+05 3.10361e+04 -9.51258e+04 Temperature Pressure (bar) Constr. rmsd 2.96875e+02 8.27494e+01 1.88990e-04 DD step 11371999 load imb.: force 20.6% Step Time Lambda 11372000 227440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11566e+03 1.21196e+04 3.56204e+01 5.23620e+01 -9.14706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46143e+04 -1.52407e+04 -1.26002e+05 3.10662e+04 -9.49362e+04 Temperature Pressure (bar) Constr. rmsd 2.97164e+02 4.06624e+01 1.91734e-04 DD step 11372499 load imb.: force 21.0% Step Time Lambda 11372500 227450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91146e+03 1.22576e+04 3.06064e+01 8.23154e+01 -9.11814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46255e+04 -1.52098e+04 -1.25735e+05 3.11759e+04 -9.45589e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 -5.17188e-01 1.90059e-04 DD step 11372999 load imb.: force 22.1% Step Time Lambda 11373000 227460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03421e+03 1.21912e+04 1.94095e+01 4.75230e+01 -9.10891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45910e+04 -1.52887e+04 -1.25676e+05 3.12565e+04 -9.44199e+04 Temperature Pressure (bar) Constr. rmsd 2.98984e+02 -5.57351e+01 1.92625e-04 DD step 11373499 load imb.: force 20.1% Step Time Lambda 11373500 227470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95078e+03 1.24362e+04 2.74955e+01 6.93224e+01 -9.14187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46477e+04 -1.53818e+04 -1.25964e+05 3.11331e+04 -9.48312e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 1.66727e+01 1.95846e-04 DD step 11373999 load imb.: force 20.7% Step Time Lambda 11374000 227480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10411e+03 1.21701e+04 4.15761e+01 7.45703e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47272e+04 -1.52290e+04 -1.25782e+05 3.13993e+04 -9.43829e+04 Temperature Pressure (bar) Constr. rmsd 3.00350e+02 2.69580e+01 1.87654e-04 DD step 11374499 load imb.: force 19.2% Step Time Lambda 11374500 227490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23948e+03 1.23625e+04 3.13726e+01 7.11635e+01 -9.15457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49413e+04 -1.53598e+04 -1.26142e+05 3.13368e+04 -9.48054e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 -1.20684e+02 1.96301e-04 DD step 11374999 load imb.: force 19.7% Step Time Lambda 11375000 227500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91985e+03 1.22995e+04 4.82273e+01 5.89263e+01 -9.15851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52998e+04 -1.53610e+04 -1.26919e+05 3.12707e+04 -9.56487e+04 Temperature Pressure (bar) Constr. rmsd 2.99120e+02 5.01974e+01 1.97951e-04 DD step 11375499 load imb.: force 25.0% Step Time Lambda 11375500 227510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02165e+03 1.22392e+04 2.72816e+01 7.02365e+01 -9.08667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51635e+04 -1.51515e+04 -1.25823e+05 3.13794e+04 -9.44439e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 -6.15761e+00 1.94279e-04 DD step 11375999 load imb.: force 18.4% Step Time Lambda 11376000 227520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19488e+03 1.23352e+04 3.73540e+01 5.93536e+01 -9.10495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47722e+04 -1.53571e+04 -1.25552e+05 3.13008e+04 -9.42512e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 4.84660e+01 1.91954e-04 DD step 11376499 load imb.: force 19.9% Step Time Lambda 11376500 227530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14587e+03 1.24764e+04 3.89491e+01 4.96140e+01 -9.14591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48762e+04 -1.53424e+04 -1.25967e+05 3.16094e+04 -9.43574e+04 Temperature Pressure (bar) Constr. rmsd 3.02359e+02 4.26725e+01 2.07039e-04 DD step 11376999 load imb.: force 17.2% Step Time Lambda 11377000 227540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05737e+03 1.23453e+04 2.61084e+01 5.98352e+01 -9.10442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43155e+04 -1.52074e+04 -1.25078e+05 3.16564e+04 -9.34221e+04 Temperature Pressure (bar) Constr. rmsd 3.02808e+02 6.74900e+01 1.94851e-04 DD step 11377499 load imb.: force 19.6% Step Time Lambda 11377500 227550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14313e+03 1.23789e+04 1.93311e+01 6.42379e+01 -9.09804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46695e+04 -1.53863e+04 -1.25431e+05 3.12649e+04 -9.41658e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 -1.15527e+02 1.90997e-04 DD step 11377999 load imb.: force 18.0% Step Time Lambda 11378000 227560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25866e+03 1.23301e+04 1.62553e+01 5.84348e+01 -9.05096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49351e+04 -1.53451e+04 -1.25126e+05 3.14934e+04 -9.36330e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 -3.93396e+01 1.96550e-04 DD step 11378499 load imb.: force 17.0% Step Time Lambda 11378500 227570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13925e+03 1.23506e+04 2.85121e+01 6.03091e+01 -9.06208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53669e+04 -1.52438e+04 -1.25653e+05 3.15953e+04 -9.40575e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 6.31409e+01 1.94828e-04 DD step 11378999 load imb.: force 19.0% Step Time Lambda 11379000 227580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22733e+03 1.20408e+04 1.88898e+01 7.06483e+01 -9.12126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43638e+04 -1.49900e+04 -1.25209e+05 3.15711e+04 -9.36376e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 1.06249e+02 1.92755e-04 DD step 11379499 load imb.: force 17.4% Step Time Lambda 11379500 227590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98830e+03 1.23079e+04 4.07938e+01 8.32485e+01 -9.09798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51760e+04 -1.51488e+04 -1.25884e+05 3.14112e+04 -9.44731e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 -2.37147e+01 2.02600e-04 DD step 11379999 load imb.: force 21.6% Step Time Lambda 11380000 227600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08853e+03 1.23109e+04 3.14312e+01 5.74672e+01 -9.08026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50372e+04 -1.53510e+04 -1.25702e+05 3.14206e+04 -9.42818e+04 Temperature Pressure (bar) Constr. rmsd 3.00554e+02 1.16567e+02 1.92096e-04 DD step 11380499 load imb.: force 21.3% Step Time Lambda 11380500 227610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23463e+03 1.23147e+04 2.88181e+01 7.83520e+01 -9.17822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47949e+04 -1.54050e+04 -1.26326e+05 3.17428e+04 -9.45828e+04 Temperature Pressure (bar) Constr. rmsd 3.03636e+02 -7.21999e+01 1.98224e-04 DD step 11380999 load imb.: force 16.0% Step Time Lambda 11381000 227620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16943e+03 1.21245e+04 2.42330e+01 7.60117e+01 -9.08712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44945e+04 -1.51669e+04 -1.25138e+05 3.13245e+04 -9.38139e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 2.52405e-01 1.96756e-04 DD step 11381499 load imb.: force 19.9% Step Time Lambda 11381500 227630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00770e+03 1.22734e+04 1.67797e+01 6.27636e+01 -9.09685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47300e+04 -1.52332e+04 -1.25571e+05 3.12355e+04 -9.43356e+04 Temperature Pressure (bar) Constr. rmsd 2.98782e+02 -2.33570e+01 2.00514e-04 DD step 11381999 load imb.: force 22.7% Step Time Lambda 11382000 227640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10160e+03 1.23654e+04 2.71442e+01 7.33521e+01 -9.09955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50680e+04 -1.53796e+04 -1.25876e+05 3.11507e+04 -9.47249e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 -3.05148e+01 1.96466e-04 DD step 11382499 load imb.: force 19.5% Step Time Lambda 11382500 227650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15836e+03 1.23177e+04 3.09838e+01 4.83393e+01 -9.13326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49329e+04 -1.52690e+04 -1.25979e+05 3.15372e+04 -9.44418e+04 Temperature Pressure (bar) Constr. rmsd 3.01669e+02 1.04265e+01 1.95400e-04 DD step 11382999 load imb.: force 24.6% Step Time Lambda 11383000 227660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98619e+03 1.23321e+04 3.30715e+01 7.72421e+01 -9.10092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48311e+04 -1.51677e+04 -1.25579e+05 3.10274e+04 -9.45520e+04 Temperature Pressure (bar) Constr. rmsd 2.96792e+02 -4.92341e+01 1.93976e-04 DD step 11383499 load imb.: force 18.6% Step Time Lambda 11383500 227670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32529e+03 1.21932e+04 2.46978e+01 8.61655e+01 -9.18658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47290e+04 -1.54031e+04 -1.26368e+05 3.13152e+04 -9.50533e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 7.16820e+01 1.96203e-04 DD step 11383999 load imb.: force 20.1% Step Time Lambda 11384000 227680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13449e+03 1.22203e+04 3.52521e+01 6.87174e+01 -9.09448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50258e+04 -1.52731e+04 -1.25785e+05 3.07317e+04 -9.50533e+04 Temperature Pressure (bar) Constr. rmsd 2.93963e+02 1.26275e+02 1.88158e-04 DD step 11384499 load imb.: force 18.8% Step Time Lambda 11384500 227690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97347e+03 1.20932e+04 2.19370e+01 5.52986e+01 -9.10957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45425e+04 -1.51640e+04 -1.25658e+05 3.11724e+04 -9.44859e+04 Temperature Pressure (bar) Constr. rmsd 2.98179e+02 3.72742e+01 1.91441e-04 DD step 11384999 load imb.: force 22.0% Step Time Lambda 11385000 227700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90564e+03 1.24107e+04 3.14775e+01 6.21368e+01 -9.16351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46557e+04 -1.52564e+04 -1.26137e+05 3.12620e+04 -9.48752e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 4.22582e+01 1.93960e-04 DD step 11385499 load imb.: force 17.1% Step Time Lambda 11385500 227710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12370e+03 1.22150e+04 3.57296e+01 3.66464e+01 -9.08701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46788e+04 -1.52675e+04 -1.25405e+05 3.10069e+04 -9.43984e+04 Temperature Pressure (bar) Constr. rmsd 2.96596e+02 2.46183e+01 1.95095e-04 DD step 11385999 load imb.: force 18.8% Step Time Lambda 11386000 227720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00777e+03 1.23081e+04 3.13751e+01 5.96541e+01 -9.11900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49125e+04 -1.52498e+04 -1.25945e+05 3.14913e+04 -9.44541e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 -3.04589e+01 1.97298e-04 DD step 11386499 load imb.: force 21.7% Step Time Lambda 11386500 227730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78892e+03 1.23945e+04 3.17156e+01 5.67557e+01 -9.09233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52213e+04 -1.52468e+04 -1.26120e+05 3.16482e+04 -9.44713e+04 Temperature Pressure (bar) Constr. rmsd 3.02730e+02 -9.82883e+01 1.99761e-04 DD step 11386999 load imb.: force 20.6% Step Time Lambda 11387000 227740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06777e+03 1.22094e+04 1.74408e+01 5.10956e+01 -9.14978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52039e+04 -1.52764e+04 -1.26632e+05 3.12480e+04 -9.53843e+04 Temperature Pressure (bar) Constr. rmsd 2.98903e+02 1.00863e+02 2.02376e-04 DD step 11387499 load imb.: force 18.3% Step Time Lambda 11387500 227750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02405e+03 1.25034e+04 2.44078e+01 4.61738e+01 -9.07514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51905e+04 -1.53844e+04 -1.25728e+05 3.17585e+04 -9.39699e+04 Temperature Pressure (bar) Constr. rmsd 3.03785e+02 -8.07382e+01 2.00661e-04 DD step 11387999 load imb.: force 21.7% Step Time Lambda 11388000 227760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87323e+03 1.22227e+04 3.43128e+01 4.36887e+01 -9.14426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50034e+04 -1.52630e+04 -1.26535e+05 3.13890e+04 -9.51462e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 -5.94182e+01 1.87737e-04 DD step 11388499 load imb.: force 19.1% Step Time Lambda 11388500 227770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16683e+03 1.23847e+04 1.42293e+01 8.44853e+01 -9.07412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47974e+04 -1.53315e+04 -1.25220e+05 3.10609e+04 -9.41590e+04 Temperature Pressure (bar) Constr. rmsd 2.97113e+02 -7.55083e+01 1.85625e-04 DD step 11388999 load imb.: force 22.9% Step Time Lambda 11389000 227780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18230e+03 1.20977e+04 2.09472e+01 6.89533e+01 -9.18619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39157e+04 -1.51793e+04 -1.25587e+05 3.15263e+04 -9.40606e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 3.89169e+00 1.88746e-04 DD step 11389499 load imb.: force 21.4% Step Time Lambda 11389500 227790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15184e+03 1.24042e+04 2.11676e+01 7.23530e+01 -9.12842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45139e+04 -1.53639e+04 -1.25513e+05 3.16437e+04 -9.38688e+04 Temperature Pressure (bar) Constr. rmsd 3.02687e+02 -5.04852e+01 1.92725e-04 DD step 11389999 load imb.: force 18.7% Step Time Lambda 11390000 227800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18266e+03 1.23171e+04 2.44422e+01 6.98154e+01 -9.13826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49801e+04 -1.51937e+04 -1.25962e+05 3.16236e+04 -9.43388e+04 Temperature Pressure (bar) Constr. rmsd 3.02496e+02 -2.31392e+01 1.99175e-04 DD step 11390499 load imb.: force 20.2% Step Time Lambda 11390500 227810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98368e+03 1.23234e+04 3.46537e+01 6.61350e+01 -9.04095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51016e+04 -1.52346e+04 -1.25338e+05 3.12015e+04 -9.41364e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 1.14993e+01 1.89642e-04 DD step 11390999 load imb.: force 18.8% Step Time Lambda 11391000 227820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11450e+03 1.23622e+04 2.68327e+01 5.29971e+01 -9.10466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48497e+04 -1.52557e+04 -1.25595e+05 3.13968e+04 -9.41985e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 1.20652e+01 1.98543e-04 DD step 11391499 load imb.: force 23.5% Step Time Lambda 11391500 227830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25840e+03 1.21639e+04 3.54031e+01 5.22601e+01 -9.09110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48141e+04 -1.53099e+04 -1.25525e+05 3.11987e+04 -9.43264e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 -7.57956e+00 1.92832e-04 DD step 11391999 load imb.: force 22.3% Step Time Lambda 11392000 227840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03305e+03 1.24378e+04 4.42594e+01 6.50795e+01 -9.08020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46345e+04 -1.52319e+04 -1.25088e+05 3.12771e+04 -9.38111e+04 Temperature Pressure (bar) Constr. rmsd 2.99180e+02 6.59496e+00 2.00415e-04 DD step 11392499 load imb.: force 21.3% Step Time Lambda 11392500 227850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93347e+03 1.23067e+04 2.95144e+01 5.37463e+01 -9.03473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51934e+04 -1.51544e+04 -1.25372e+05 3.14604e+04 -9.39112e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 3.13258e+01 1.89933e-04 DD step 11392999 load imb.: force 19.8% Step Time Lambda 11393000 227860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16171e+03 1.22834e+04 2.47936e+01 7.88834e+01 -9.10603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47976e+04 -1.51792e+04 -1.25488e+05 3.11286e+04 -9.43597e+04 Temperature Pressure (bar) Constr. rmsd 2.97760e+02 -7.25872e+01 1.88623e-04 DD step 11393499 load imb.: force 17.7% Step Time Lambda 11393500 227870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05112e+03 1.20560e+04 2.75385e+01 6.14246e+01 -9.15921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41521e+04 -1.51981e+04 -1.25746e+05 3.11707e+04 -9.45755e+04 Temperature Pressure (bar) Constr. rmsd 2.98163e+02 2.98434e+01 1.92717e-04 DD step 11393999 load imb.: force 19.2% Step Time Lambda 11394000 227880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05908e+03 1.23353e+04 2.34911e+01 5.18699e+01 -9.10817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49441e+04 -1.51517e+04 -1.25708e+05 3.08811e+04 -9.48268e+04 Temperature Pressure (bar) Constr. rmsd 2.95392e+02 -3.36478e+01 1.92786e-04 DD step 11394499 load imb.: force 21.8% Step Time Lambda 11394500 227890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14433e+03 1.20349e+04 3.57442e+01 7.30656e+01 -9.14991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47269e+04 -1.50880e+04 -1.26026e+05 3.12114e+04 -9.48147e+04 Temperature Pressure (bar) Constr. rmsd 2.98552e+02 -8.42204e+00 1.93377e-04 DD step 11394999 load imb.: force 20.9% Step Time Lambda 11395000 227900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96591e+03 1.21459e+04 3.00622e+01 9.42367e+01 -9.06200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49230e+04 -1.51752e+04 -1.25482e+05 3.09963e+04 -9.44858e+04 Temperature Pressure (bar) Constr. rmsd 2.96495e+02 3.56052e+01 1.95351e-04 DD step 11395499 load imb.: force 18.4% Step Time Lambda 11395500 227910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15923e+03 1.21852e+04 3.62205e+01 5.98431e+01 -9.17660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43112e+04 -1.53044e+04 -1.25941e+05 3.12693e+04 -9.46719e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 7.06099e+01 1.99594e-04 DD step 11395999 load imb.: force 19.0% Step Time Lambda 11396000 227920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20356e+03 1.23686e+04 1.78053e+01 5.71488e+01 -9.13066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46406e+04 -1.52729e+04 -1.25573e+05 3.15697e+04 -9.40033e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 4.79655e+00 2.02560e-04 DD step 11396499 load imb.: force 20.0% Step Time Lambda 11396500 227930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22267e+03 1.24568e+04 4.46095e+01 3.78621e+01 -9.12075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48932e+04 -1.54594e+04 -1.25798e+05 3.11483e+04 -9.46499e+04 Temperature Pressure (bar) Constr. rmsd 2.97949e+02 -4.67828e+01 1.88199e-04 DD step 11396999 load imb.: force 20.4% Step Time Lambda 11397000 227940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14020e+03 1.21684e+04 3.79525e+01 6.17769e+01 -9.08833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50517e+04 -1.53463e+04 -1.25873e+05 3.13051e+04 -9.45679e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 -7.40429e+01 2.13378e-04 DD step 11397499 load imb.: force 19.0% Step Time Lambda 11397500 227950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21100e+03 1.24416e+04 1.91484e+01 5.77944e+01 -9.18328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46074e+04 -1.53876e+04 -1.26098e+05 3.12630e+04 -9.48352e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 -9.67441e+01 1.95936e-04 DD step 11397999 load imb.: force 20.7% Step Time Lambda 11398000 227960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07274e+03 1.23777e+04 3.41187e+01 6.30601e+01 -9.09036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50122e+04 -1.53845e+04 -1.25753e+05 3.16527e+04 -9.41000e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 1.07239e+02 1.99635e-04 DD step 11398499 load imb.: force 19.9% Step Time Lambda 11398500 227970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01716e+03 1.21059e+04 3.67083e+01 7.52351e+01 -9.09839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48770e+04 -1.51661e+04 -1.25792e+05 3.15233e+04 -9.42687e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 2.21523e+00 1.97452e-04 DD step 11398999 load imb.: force 18.9% Step Time Lambda 11399000 227980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06473e+03 1.22842e+04 3.60739e+01 6.97083e+01 -9.15055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52504e+04 -1.53347e+04 -1.26636e+05 3.14056e+04 -9.52304e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 3.47934e+01 1.90849e-04 DD step 11399499 load imb.: force 19.8% Step Time Lambda 11399500 227990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11915e+03 1.22647e+04 2.40480e+01 4.90688e+01 -9.09506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46742e+04 -1.52200e+04 -1.25388e+05 3.19737e+04 -9.34141e+04 Temperature Pressure (bar) Constr. rmsd 3.05844e+02 -7.81509e+01 1.88934e-04 DD step 11399999 load imb.: force 21.1% Step Time Lambda 11400000 228000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09821e+03 1.23924e+04 3.51254e+01 6.97021e+01 -9.13862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48887e+04 -1.53287e+04 -1.26008e+05 3.12355e+04 -9.47727e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 -7.19073e+01 1.91712e-04 DD step 11400499 load imb.: force 16.8% Step Time Lambda 11400500 228010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07431e+03 1.22187e+04 2.00311e+01 5.86673e+01 -9.10946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49059e+04 -1.52807e+04 -1.25909e+05 3.18770e+04 -9.40324e+04 Temperature Pressure (bar) Constr. rmsd 3.04919e+02 -4.43446e+01 2.06718e-04 DD step 11400999 load imb.: force 19.9% Step Time Lambda 11401000 228020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93851e+03 1.23617e+04 2.50197e+01 5.21716e+01 -9.18754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46673e+04 -1.51722e+04 -1.26337e+05 3.14180e+04 -9.49194e+04 Temperature Pressure (bar) Constr. rmsd 3.00528e+02 -7.82519e+01 1.87382e-04 DD step 11401499 load imb.: force 18.1% Step Time Lambda 11401500 228030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09175e+03 1.22404e+04 2.47184e+01 5.34425e+01 -9.11851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51032e+04 -1.53005e+04 -1.26179e+05 3.09894e+04 -9.51891e+04 Temperature Pressure (bar) Constr. rmsd 2.96429e+02 -4.73973e+01 1.97400e-04 DD step 11401999 load imb.: force 18.4% Step Time Lambda 11402000 228040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86097e+03 1.22926e+04 2.44375e+01 7.24988e+01 -9.09190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47580e+04 -1.51608e+04 -1.25587e+05 3.15030e+04 -9.40844e+04 Temperature Pressure (bar) Constr. rmsd 3.01341e+02 4.65618e+00 2.03612e-04 DD step 11402499 load imb.: force 21.4% Step Time Lambda 11402500 228050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03715e+03 1.22633e+04 2.08304e+01 7.17903e+01 -9.05001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49352e+04 -1.52144e+04 -1.25257e+05 3.14416e+04 -9.38151e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 -3.84278e+01 1.83388e-04 DD step 11402999 load imb.: force 18.2% Step Time Lambda 11403000 228060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05004e+03 1.23116e+04 2.27717e+01 6.11472e+01 -9.10369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49562e+04 -1.52954e+04 -1.25843e+05 3.11878e+04 -9.46553e+04 Temperature Pressure (bar) Constr. rmsd 2.98326e+02 8.42712e+00 1.85927e-04 DD step 11403499 load imb.: force 18.0% Step Time Lambda 11403500 228070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08641e+03 1.23909e+04 2.96385e+01 7.17720e+01 -9.10715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55996e+04 -1.54090e+04 -1.26501e+05 3.15657e+04 -9.49357e+04 Temperature Pressure (bar) Constr. rmsd 3.01941e+02 8.39169e+01 1.92895e-04 DD step 11403999 load imb.: force 21.3% Step Time Lambda 11404000 228080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11703e+03 1.23909e+04 2.42105e+01 6.65373e+01 -9.07746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56418e+04 -1.55033e+04 -1.26321e+05 3.13002e+04 -9.50208e+04 Temperature Pressure (bar) Constr. rmsd 2.99401e+02 -1.56322e+01 2.02567e-04 DD step 11404499 load imb.: force 21.2% Step Time Lambda 11404500 228090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17988e+03 1.22122e+04 3.38387e+01 6.29785e+01 -9.12092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41560e+04 -1.51900e+04 -1.25066e+05 3.12827e+04 -9.37836e+04 Temperature Pressure (bar) Constr. rmsd 2.99235e+02 -1.94536e+01 2.02566e-04 DD step 11404999 load imb.: force 18.2% Step Time Lambda 11405000 228100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32141e+03 1.21695e+04 3.10945e+01 5.13406e+01 -9.15607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41159e+04 -1.51863e+04 -1.25290e+05 3.09769e+04 -9.43127e+04 Temperature Pressure (bar) Constr. rmsd 2.96309e+02 -9.16865e+01 1.90582e-04 DD step 11405499 load imb.: force 19.7% Step Time Lambda 11405500 228110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96677e+03 1.21555e+04 2.98333e+01 6.35667e+01 -9.09890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49603e+04 -1.52239e+04 -1.25958e+05 3.11590e+04 -9.47985e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 -5.32127e+01 2.03513e-04 DD step 11405999 load imb.: force 21.2% Step Time Lambda 11406000 228120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08372e+03 1.23673e+04 2.74711e+01 4.87164e+01 -9.10836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48830e+04 -1.52342e+04 -1.25674e+05 3.10084e+04 -9.46652e+04 Temperature Pressure (bar) Constr. rmsd 2.96611e+02 -7.65179e+01 1.93275e-04 DD step 11406499 load imb.: force 21.0% Step Time Lambda 11406500 228130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12935e+03 1.21653e+04 1.92844e+01 5.18439e+01 -9.09754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46031e+04 -1.53276e+04 -1.25540e+05 3.14708e+04 -9.40695e+04 Temperature Pressure (bar) Constr. rmsd 3.01033e+02 -8.72490e+01 1.93500e-04 DD step 11406999 load imb.: force 21.4% Step Time Lambda 11407000 228140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06632e+03 1.24879e+04 3.94990e+01 7.79949e+01 -9.10259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45278e+04 -1.52972e+04 -1.25179e+05 3.11594e+04 -9.40198e+04 Temperature Pressure (bar) Constr. rmsd 2.98055e+02 5.71063e+01 1.91626e-04 DD step 11407499 load imb.: force 18.3% Step Time Lambda 11407500 228150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95188e+03 1.20707e+04 2.15390e+01 6.24039e+01 -9.09825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46084e+04 -1.52012e+04 -1.25686e+05 3.14685e+04 -9.42170e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 -1.12379e+01 2.04524e-04 DD step 11407999 load imb.: force 19.1% Step Time Lambda 11408000 228160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92590e+03 1.21073e+04 3.41977e+01 9.58396e+01 -9.08021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43518e+04 -1.51179e+04 -1.25108e+05 3.16518e+04 -9.34567e+04 Temperature Pressure (bar) Constr. rmsd 3.02765e+02 8.07243e+01 2.01965e-04 DD step 11408499 load imb.: force 18.0% Step Time Lambda 11408500 228170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07218e+03 1.21013e+04 2.60644e+01 5.36359e+01 -9.10329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42007e+04 -1.52442e+04 -1.25225e+05 3.16341e+04 -9.35904e+04 Temperature Pressure (bar) Constr. rmsd 3.02596e+02 -1.31453e+01 1.99020e-04 DD step 11408999 load imb.: force 18.1% Step Time Lambda 11409000 228180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07550e+03 1.22059e+04 3.59184e+01 6.05036e+01 -9.07875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47494e+04 -1.52230e+04 -1.25382e+05 3.12023e+04 -9.41799e+04 Temperature Pressure (bar) Constr. rmsd 2.98465e+02 8.37686e+01 2.02141e-04 DD step 11409499 load imb.: force 19.5% Step Time Lambda 11409500 228190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21126e+03 1.23092e+04 1.89592e+01 5.57737e+01 -9.06144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47814e+04 -1.53466e+04 -1.25147e+05 3.15170e+04 -9.36301e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 2.75957e+01 2.11189e-04 DD step 11409999 load imb.: force 20.8% Step Time Lambda 11410000 228200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09745e+03 1.23118e+04 3.83933e+01 5.86319e+01 -9.10646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46508e+04 -1.53173e+04 -1.25526e+05 3.13956e+04 -9.41309e+04 Temperature Pressure (bar) Constr. rmsd 3.00314e+02 4.64423e+01 2.00256e-04 DD step 11410499 load imb.: force 20.9% Step Time Lambda 11410500 228210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97478e+03 1.23002e+04 2.09734e+01 6.39536e+01 -9.10715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47282e+04 -1.52099e+04 -1.25650e+05 3.14032e+04 -9.42465e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 -4.91109e+01 1.99396e-04 DD step 11410999 load imb.: force 19.5% Step Time Lambda 11411000 228220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17765e+03 1.24224e+04 1.27301e+01 6.57567e+01 -9.10301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51753e+04 -1.53743e+04 -1.25901e+05 3.17818e+04 -9.41193e+04 Temperature Pressure (bar) Constr. rmsd 3.04008e+02 -4.68765e+01 1.99785e-04 DD step 11411499 load imb.: force 18.4% Step Time Lambda 11411500 228230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22349e+03 1.23011e+04 3.46602e+01 5.32535e+01 -9.15419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39617e+04 -1.52607e+04 -1.25152e+05 3.12342e+04 -9.39177e+04 Temperature Pressure (bar) Constr. rmsd 2.98770e+02 -4.88424e+01 1.94012e-04 DD step 11411999 load imb.: force 18.5% Step Time Lambda 11412000 228240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00566e+03 1.20879e+04 3.16106e+01 1.01246e+02 -9.13793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48641e+04 -1.52401e+04 -1.26257e+05 3.11586e+04 -9.50985e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 8.56307e+01 1.96882e-04 DD step 11412499 load imb.: force 23.6% Step Time Lambda 11412500 228250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03680e+03 1.26355e+04 2.79745e+01 8.00401e+01 -9.11672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52174e+04 -1.54037e+04 -1.26008e+05 3.09895e+04 -9.50185e+04 Temperature Pressure (bar) Constr. rmsd 2.96430e+02 2.09201e+01 1.93948e-04 DD step 11412999 load imb.: force 20.5% Step Time Lambda 11413000 228260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17799e+03 1.22729e+04 1.69983e+01 4.33830e+01 -9.08153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50740e+04 -1.54146e+04 -1.25793e+05 3.11884e+04 -9.46043e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 6.50435e+01 1.91172e-04 DD step 11413499 load imb.: force 23.2% Step Time Lambda 11413500 228270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97908e+03 1.23033e+04 3.20750e+01 4.91912e+01 -9.07385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43453e+04 -1.53408e+04 -1.25061e+05 3.15552e+04 -9.35057e+04 Temperature Pressure (bar) Constr. rmsd 3.01840e+02 -2.76692e+01 1.95633e-04 DD step 11413999 load imb.: force 18.4% Step Time Lambda 11414000 228280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29172e+03 1.23899e+04 2.90980e+01 7.27161e+01 -9.09662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52688e+04 -1.53908e+04 -1.25842e+05 3.16888e+04 -9.41536e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 5.77690e+00 1.90162e-04 DD step 11414499 load imb.: force 19.7% Step Time Lambda 11414500 228290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16352e+03 1.22340e+04 2.10048e+01 7.75809e+01 -9.10760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47835e+04 -1.52644e+04 -1.25628e+05 3.12470e+04 -9.43808e+04 Temperature Pressure (bar) Constr. rmsd 2.98893e+02 5.33007e+01 1.85121e-04 DD step 11414999 load imb.: force 20.8% Step Time Lambda 11415000 228300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96777e+03 1.23673e+04 2.73785e+01 6.95957e+01 -9.11953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44584e+04 -1.52180e+04 -1.25440e+05 3.11878e+04 -9.42518e+04 Temperature Pressure (bar) Constr. rmsd 2.98326e+02 -8.92736e+01 2.02590e-04 DD step 11415499 load imb.: force 19.1% Step Time Lambda 11415500 228310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99352e+03 1.22430e+04 2.92575e+01 5.70756e+01 -9.09336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50114e+04 -1.52241e+04 -1.25846e+05 3.10102e+04 -9.48359e+04 Temperature Pressure (bar) Constr. rmsd 2.96628e+02 2.13937e+01 1.92573e-04 DD step 11415999 load imb.: force 22.3% Step Time Lambda 11416000 228320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96446e+03 1.21456e+04 2.22939e+01 5.16697e+01 -9.06561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52665e+04 -1.53359e+04 -1.26074e+05 3.16016e+04 -9.44728e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 3.09298e+01 1.94082e-04 DD step 11416499 load imb.: force 18.4% Step Time Lambda 11416500 228330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99072e+03 1.24077e+04 2.28115e+01 6.97178e+01 -9.11490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50820e+04 -1.51362e+04 -1.25876e+05 3.19509e+04 -9.39254e+04 Temperature Pressure (bar) Constr. rmsd 3.05626e+02 2.13363e+01 2.02147e-04 DD step 11416999 load imb.: force 20.3% Step Time Lambda 11417000 228340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18831e+03 1.22229e+04 3.10999e+01 5.63537e+01 -9.13191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47152e+04 -1.52198e+04 -1.25755e+05 3.12730e+04 -9.44824e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 6.37686e+01 2.02717e-04 DD step 11417499 load imb.: force 17.7% Step Time Lambda 11417500 228350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96113e+03 1.24769e+04 3.28691e+01 6.35656e+01 -9.14800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47703e+04 -1.52851e+04 -1.26001e+05 3.15136e+04 -9.44873e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 -1.01271e+00 2.02249e-04 DD step 11417999 load imb.: force 23.7% Step Time Lambda 11418000 228360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00414e+03 1.23582e+04 3.22439e+01 8.42656e+01 -9.09417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51189e+04 -1.51855e+04 -1.25767e+05 3.09822e+04 -9.47849e+04 Temperature Pressure (bar) Constr. rmsd 2.96360e+02 -6.22159e+00 1.89615e-04 DD step 11418499 load imb.: force 18.6% Step Time Lambda 11418500 228370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18099e+03 1.24564e+04 2.22716e+01 6.60057e+01 -9.11990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45846e+04 -1.53637e+04 -1.25422e+05 3.20895e+04 -9.33321e+04 Temperature Pressure (bar) Constr. rmsd 3.06951e+02 -1.21081e+00 1.90833e-04 DD step 11418999 load imb.: force 19.4% Step Time Lambda 11419000 228380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16308e+03 1.24995e+04 1.79152e+01 7.26400e+01 -9.05416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59059e+04 -1.53847e+04 -1.26079e+05 3.15701e+04 -9.45091e+04 Temperature Pressure (bar) Constr. rmsd 3.01983e+02 1.41257e+02 2.07596e-04 DD step 11419499 load imb.: force 20.3% Step Time Lambda 11419500 228390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01745e+03 1.20808e+04 2.44744e+01 6.62797e+01 -9.15192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47341e+04 -1.51545e+04 -1.26219e+05 3.14489e+04 -9.47699e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 -1.03762e+02 1.90869e-04 DD step 11419999 load imb.: force 18.3% Step Time Lambda 11420000 228400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18497e+03 1.19761e+04 2.40083e+01 6.74184e+01 -9.18299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43085e+04 -1.51423e+04 -1.26028e+05 3.10424e+04 -9.49859e+04 Temperature Pressure (bar) Constr. rmsd 2.96935e+02 2.78962e+00 2.00828e-04 DD step 11420499 load imb.: force 20.6% Step Time Lambda 11420500 228410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03277e+03 1.22779e+04 3.53688e+01 6.02971e+01 -9.09414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47477e+04 -1.51873e+04 -1.25470e+05 3.10493e+04 -9.44208e+04 Temperature Pressure (bar) Constr. rmsd 2.97002e+02 -4.10911e+01 1.88000e-04 DD step 11420999 load imb.: force 17.2% Step Time Lambda 11421000 228420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01094e+03 1.24993e+04 2.16438e+01 5.42257e+01 -9.08337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49440e+04 -1.54324e+04 -1.25624e+05 3.11129e+04 -9.45112e+04 Temperature Pressure (bar) Constr. rmsd 2.97610e+02 -9.11541e+01 1.89629e-04 DD step 11421499 load imb.: force 17.1% Step Time Lambda 11421500 228430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98838e+03 1.22873e+04 2.05529e+01 7.77432e+01 -9.13690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47311e+04 -1.52036e+04 -1.25930e+05 3.13925e+04 -9.45372e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -6.27591e+01 2.02917e-04 DD step 11421999 load imb.: force 19.2% Step Time Lambda 11422000 228440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14177e+03 1.23733e+04 3.89834e+01 7.14681e+01 -9.13502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52177e+04 -1.52850e+04 -1.26227e+05 3.11952e+04 -9.50321e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 4.86018e+01 1.93816e-04 DD step 11422499 load imb.: force 19.2% Step Time Lambda 11422500 228450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30482e+03 1.22259e+04 3.31425e+01 4.16588e+01 -9.13869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50459e+04 -1.53202e+04 -1.26147e+05 3.12747e+04 -9.48727e+04 Temperature Pressure (bar) Constr. rmsd 2.99158e+02 2.58520e+01 2.00881e-04 DD step 11422999 load imb.: force 19.1% Step Time Lambda 11423000 228460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29335e+03 1.22564e+04 2.46060e+01 5.81857e+01 -9.12216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47013e+04 -1.52677e+04 -1.25558e+05 3.14528e+04 -9.41053e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 -1.62677e+01 2.03986e-04 DD step 11423499 load imb.: force 18.4% Step Time Lambda 11423500 228470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13588e+03 1.21436e+04 2.18341e+01 7.55772e+01 -9.09383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48568e+04 -1.52490e+04 -1.25667e+05 3.13862e+04 -9.42810e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 -1.75691e+01 1.91838e-04 DD step 11423999 load imb.: force 19.4% Step Time Lambda 11424000 228480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29319e+03 1.22581e+04 2.58868e+01 5.43814e+01 -9.12567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44718e+04 -1.53854e+04 -1.25482e+05 3.16004e+04 -9.38820e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 -1.12633e+02 1.93254e-04 DD step 11424499 load imb.: force 20.5% Step Time Lambda 11424500 228490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02606e+03 1.22162e+04 2.23752e+01 6.61417e+01 -9.10193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52697e+04 -1.53786e+04 -1.26337e+05 3.15030e+04 -9.48339e+04 Temperature Pressure (bar) Constr. rmsd 3.01342e+02 1.19712e+01 1.97169e-04 DD step 11424999 load imb.: force 18.8% Step Time Lambda 11425000 228500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14297e+03 1.21695e+04 2.90402e+01 5.58300e+01 -9.12422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51840e+04 -1.53200e+04 -1.26349e+05 3.15585e+04 -9.47904e+04 Temperature Pressure (bar) Constr. rmsd 3.01872e+02 -6.92574e+01 1.94834e-04 DD step 11425499 load imb.: force 19.0% Step Time Lambda 11425500 228510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11283e+03 1.22899e+04 4.16866e+01 7.30904e+01 -9.05247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56365e+04 -1.54457e+04 -1.26089e+05 3.13736e+04 -9.47159e+04 Temperature Pressure (bar) Constr. rmsd 3.00103e+02 7.29185e+01 1.98669e-04 DD step 11425999 load imb.: force 18.6% Step Time Lambda 11426000 228520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95879e+03 1.22571e+04 1.73244e+01 4.23198e+01 -9.07667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48678e+04 -1.53218e+04 -1.25681e+05 3.16550e+04 -9.40258e+04 Temperature Pressure (bar) Constr. rmsd 3.02795e+02 -4.03065e+01 1.99156e-04 DD step 11426499 load imb.: force 21.0% Step Time Lambda 11426500 228530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22719e+03 1.20793e+04 1.98521e+01 6.75681e+01 -9.15979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42591e+04 -1.52280e+04 -1.25691e+05 3.13693e+04 -9.43218e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 -6.26080e+00 1.90232e-04 DD step 11426999 load imb.: force 20.9% Step Time Lambda 11427000 228540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07955e+03 1.22021e+04 3.47521e+01 5.86662e+01 -9.12591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44330e+04 -1.52236e+04 -1.25541e+05 3.14720e+04 -9.40686e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 -9.22077e+01 1.93659e-04 DD step 11427499 load imb.: force 19.6% Step Time Lambda 11427500 228550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06996e+03 1.22626e+04 2.45480e+01 4.86119e+01 -9.15041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49042e+04 -1.52411e+04 -1.26244e+05 3.15149e+04 -9.47288e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 -1.62399e+00 1.98810e-04 DD step 11427999 load imb.: force 18.4% Step Time Lambda 11428000 228560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06939e+03 1.21302e+04 2.88582e+01 8.14221e+01 -9.09224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47058e+04 -1.51863e+04 -1.25505e+05 3.12511e+04 -9.42535e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 -4.34070e+01 2.00503e-04 DD step 11428499 load imb.: force 18.9% Step Time Lambda 11428500 228570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20787e+03 1.22961e+04 1.73493e+01 6.70438e+01 -9.16051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46501e+04 -1.52402e+04 -1.25907e+05 3.11566e+04 -9.47505e+04 Temperature Pressure (bar) Constr. rmsd 2.98028e+02 5.08191e+01 1.97997e-04 DD step 11428999 load imb.: force 17.0% Step Time Lambda 11429000 228580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15977e+03 1.22916e+04 2.57178e+01 5.68985e+01 -9.17304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47418e+04 -1.52487e+04 -1.26187e+05 3.18005e+04 -9.43863e+04 Temperature Pressure (bar) Constr. rmsd 3.04188e+02 -9.24173e+00 1.96492e-04 DD step 11429499 load imb.: force 15.6% Step Time Lambda 11429500 228590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27793e+03 1.23543e+04 2.76794e+01 5.24828e+01 -9.12653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47416e+04 -1.51895e+04 -1.25484e+05 3.14090e+04 -9.40750e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 -3.41005e+00 1.96653e-04 DD step 11429999 load imb.: force 18.8% Step Time Lambda 11430000 228600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11282e+03 1.22217e+04 3.77462e+01 5.83182e+01 -9.18204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43543e+04 -1.51834e+04 -1.25927e+05 3.19003e+04 -9.40272e+04 Temperature Pressure (bar) Constr. rmsd 3.05142e+02 -7.65389e+00 2.00531e-04 DD step 11430499 load imb.: force 17.1% Step Time Lambda 11430500 228610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07777e+03 1.19885e+04 2.71319e+01 5.91863e+01 -9.10424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44587e+04 -1.53735e+04 -1.25722e+05 3.12638e+04 -9.44582e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 -9.00366e+01 1.90436e-04 DD step 11430999 load imb.: force 21.9% Step Time Lambda 11431000 228620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92712e+03 1.23596e+04 2.40629e+01 4.90564e+01 -9.12851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52811e+04 -1.53028e+04 -1.26509e+05 3.15554e+04 -9.49539e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 -3.60709e+01 2.05737e-04 DD step 11431499 load imb.: force 19.3% Step Time Lambda 11431500 228630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93827e+03 1.21626e+04 2.48855e+01 5.35713e+01 -9.08951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45726e+04 -1.51324e+04 -1.25421e+05 3.14701e+04 -9.39507e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 8.35657e+01 1.89058e-04 DD step 11431999 load imb.: force 20.6% Step Time Lambda 11432000 228640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94017e+03 1.22624e+04 2.09572e+01 5.96072e+01 -9.15212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48490e+04 -1.53168e+04 -1.26404e+05 3.13264e+04 -9.50774e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 2.37931e+01 2.03136e-04 DD step 11432499 load imb.: force 24.5% Step Time Lambda 11432500 228650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07542e+03 1.22108e+04 1.70152e+01 7.94382e+01 -9.08288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47486e+04 -1.53246e+04 -1.25519e+05 3.16939e+04 -9.38255e+04 Temperature Pressure (bar) Constr. rmsd 3.03167e+02 -1.88765e+01 1.93781e-04 DD step 11432999 load imb.: force 19.4% Step Time Lambda 11433000 228660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13258e+03 1.23852e+04 3.11400e+01 5.94270e+01 -9.09870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46424e+04 -1.52480e+04 -1.25269e+05 3.12422e+04 -9.40268e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 4.78745e+00 1.79913e-04 DD step 11433499 load imb.: force 19.0% Step Time Lambda 11433500 228670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17620e+03 1.22736e+04 4.14901e+01 5.54960e+01 -9.07570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40009e+04 -1.52315e+04 -1.24443e+05 3.11033e+04 -9.33393e+04 Temperature Pressure (bar) Constr. rmsd 2.97518e+02 -1.02038e+02 1.92822e-04 DD step 11433999 load imb.: force 22.2% Step Time Lambda 11434000 228680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96619e+03 1.21994e+04 3.81686e+01 4.52883e+01 -9.06787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47335e+04 -1.52345e+04 -1.25398e+05 3.09942e+04 -9.44035e+04 Temperature Pressure (bar) Constr. rmsd 2.96475e+02 1.05076e+01 1.93525e-04 DD step 11434499 load imb.: force 20.2% Step Time Lambda 11434500 228690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97752e+03 1.22039e+04 2.18247e+01 5.15220e+01 -9.06800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53690e+04 -1.52285e+04 -1.26023e+05 3.17699e+04 -9.42528e+04 Temperature Pressure (bar) Constr. rmsd 3.03894e+02 5.59376e+01 1.94040e-04 DD step 11434999 load imb.: force 19.8% Step Time Lambda 11435000 228700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91938e+03 1.23916e+04 3.93562e+01 7.07783e+01 -9.09159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53642e+04 -1.53423e+04 -1.26201e+05 3.14330e+04 -9.47683e+04 Temperature Pressure (bar) Constr. rmsd 3.00672e+02 2.27322e+01 2.04481e-04 DD step 11435499 load imb.: force 20.6% Step Time Lambda 11435500 228710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06714e+03 1.21021e+04 2.18132e+01 7.38543e+01 -9.09882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46261e+04 -1.52390e+04 -1.25588e+05 3.14683e+04 -9.41201e+04 Temperature Pressure (bar) Constr. rmsd 3.01010e+02 7.28982e+01 1.97005e-04 DD step 11435999 load imb.: force 17.1% Step Time Lambda 11436000 228720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10540e+03 1.21296e+04 2.25385e+01 6.14384e+01 -9.13536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42754e+04 -1.52336e+04 -1.25544e+05 3.10531e+04 -9.44905e+04 Temperature Pressure (bar) Constr. rmsd 2.97038e+02 6.03696e+01 1.98035e-04 DD step 11436499 load imb.: force 17.7% Step Time Lambda 11436500 228730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01523e+03 1.21239e+04 2.78789e+01 8.59357e+01 -9.09428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45472e+04 -1.51931e+04 -1.25430e+05 3.10129e+04 -9.44172e+04 Temperature Pressure (bar) Constr. rmsd 2.96654e+02 -1.77086e+01 1.89565e-04 DD step 11436999 load imb.: force 18.9% Step Time Lambda 11437000 228740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92476e+03 1.22089e+04 2.69056e+01 8.24479e+01 -9.12469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45468e+04 -1.51590e+04 -1.25710e+05 3.11481e+04 -9.45616e+04 Temperature Pressure (bar) Constr. rmsd 2.97947e+02 -4.79239e+01 1.86314e-04 DD step 11437499 load imb.: force 22.2% Step Time Lambda 11437500 228750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83738e+03 1.21177e+04 2.45947e+01 4.68570e+01 -9.11098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41680e+04 -1.50868e+04 -1.25338e+05 3.12596e+04 -9.40784e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 -3.04176e+01 1.89139e-04 DD step 11437999 load imb.: force 19.2% Step Time Lambda 11438000 228760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17700e+03 1.22182e+04 4.02305e+01 7.24654e+01 -9.07602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46156e+04 -1.52548e+04 -1.25123e+05 3.14931e+04 -9.36296e+04 Temperature Pressure (bar) Constr. rmsd 3.01247e+02 4.66358e+00 1.88325e-04 DD step 11438499 load imb.: force 19.3% Step Time Lambda 11438500 228770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01327e+03 1.22393e+04 1.78370e+01 6.31082e+01 -9.10426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46958e+04 -1.53437e+04 -1.25749e+05 3.15227e+04 -9.42259e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 2.21131e+01 1.98116e-04 DD step 11438999 load imb.: force 20.9% Step Time Lambda 11439000 228780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10381e+03 1.22805e+04 3.35288e+01 7.18601e+01 -9.10549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50941e+04 -1.53037e+04 -1.25963e+05 3.16548e+04 -9.43083e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 2.70012e+00 1.94099e-04 DD step 11439499 load imb.: force 18.7% Step Time Lambda 11439500 228790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00015e+03 1.21239e+04 1.96037e+01 5.39447e+01 -9.10601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51751e+04 -1.52394e+04 -1.26277e+05 3.18121e+04 -9.44649e+04 Temperature Pressure (bar) Constr. rmsd 3.04298e+02 4.76256e+01 1.95251e-04 DD step 11439999 load imb.: force 21.3% Step Time Lambda 11440000 228800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06693e+03 1.23087e+04 2.67484e+01 5.07946e+01 -9.08811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53422e+04 -1.54075e+04 -1.26178e+05 3.16784e+04 -9.44992e+04 Temperature Pressure (bar) Constr. rmsd 3.03019e+02 6.62921e+01 2.01526e-04 DD step 11440499 load imb.: force 21.2% Step Time Lambda 11440500 228810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17742e+03 1.23664e+04 4.13182e+01 6.66006e+01 -9.12018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53466e+04 -1.53893e+04 -1.26286e+05 3.10401e+04 -9.52458e+04 Temperature Pressure (bar) Constr. rmsd 2.96914e+02 -2.80349e+01 1.88862e-04 DD step 11440999 load imb.: force 22.7% Step Time Lambda 11441000 228820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02663e+03 1.20656e+04 3.45104e+01 6.68018e+01 -9.10398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44686e+04 -1.52967e+04 -1.25612e+05 3.13651e+04 -9.42464e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 -3.51865e+01 1.95301e-04 DD step 11441499 load imb.: force 21.6% Step Time Lambda 11441500 228830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96425e+03 1.20127e+04 1.93198e+01 5.26335e+01 -9.09315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43552e+04 -1.52418e+04 -1.25480e+05 3.15048e+04 -9.39748e+04 Temperature Pressure (bar) Constr. rmsd 3.01359e+02 -1.75316e+01 1.87029e-04 DD step 11441999 load imb.: force 17.1% Step Time Lambda 11442000 228840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92601e+03 1.22626e+04 3.30567e+01 6.16785e+01 -9.09987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54726e+04 -1.54261e+04 -1.26614e+05 3.12985e+04 -9.53155e+04 Temperature Pressure (bar) Constr. rmsd 2.99385e+02 -4.52138e+01 1.98977e-04 DD step 11442499 load imb.: force 19.6% Step Time Lambda 11442500 228850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02025e+03 1.23320e+04 1.98285e+01 4.91943e+01 -9.02794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55324e+04 -1.52945e+04 -1.25685e+05 3.12810e+04 -9.44040e+04 Temperature Pressure (bar) Constr. rmsd 2.99218e+02 4.68836e+01 1.86589e-04 DD step 11442999 load imb.: force 18.9% Step Time Lambda 11443000 228860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05000e+03 1.22562e+04 2.88880e+01 4.83302e+01 -9.12684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46570e+04 -1.53944e+04 -1.25936e+05 3.09631e+04 -9.49733e+04 Temperature Pressure (bar) Constr. rmsd 2.96177e+02 9.51299e+01 1.89127e-04 DD step 11443499 load imb.: force 18.9% Step Time Lambda 11443500 228870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14659e+03 1.23258e+04 2.11824e+01 6.08774e+01 -9.11085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42035e+04 -1.52413e+04 -1.24999e+05 3.08486e+04 -9.41503e+04 Temperature Pressure (bar) Constr. rmsd 2.95082e+02 -1.17840e+02 2.01076e-04 DD step 11443999 load imb.: force 19.4% Step Time Lambda 11444000 228880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04619e+03 1.23176e+04 3.22478e+01 5.77431e+01 -9.06300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53912e+04 -1.55014e+04 -1.26069e+05 3.15268e+04 -9.45420e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 -3.87044e-01 1.98961e-04 DD step 11444499 load imb.: force 18.3% Step Time Lambda 11444500 228890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90470e+03 1.23490e+04 1.82714e+01 3.93164e+01 -9.05245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50868e+04 -1.52837e+04 -1.25584e+05 3.14676e+04 -9.41161e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 -5.24889e+01 1.87113e-04 DD step 11444999 load imb.: force 20.3% Step Time Lambda 11445000 228900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00349e+03 1.20512e+04 3.40459e+01 8.27759e+01 -9.09042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50301e+04 -1.51133e+04 -1.25876e+05 3.12608e+04 -9.46152e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 4.50785e+01 1.95058e-04 DD step 11445499 load imb.: force 18.8% Step Time Lambda 11445500 228910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05709e+03 1.24042e+04 2.49046e+01 7.36997e+01 -9.14894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45237e+04 -1.52651e+04 -1.25718e+05 3.14410e+04 -9.42773e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 1.96213e+01 2.22175e-04 DD step 11445999 load imb.: force 19.4% Step Time Lambda 11446000 228920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12422e+03 1.21611e+04 4.93097e+01 8.80948e+01 -9.10333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45197e+04 -1.51904e+04 -1.25321e+05 3.15882e+04 -9.37325e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 -6.62360e+01 1.99517e-04 DD step 11446499 load imb.: force 20.4% Step Time Lambda 11446500 228930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99899e+03 1.23239e+04 2.16336e+01 7.31204e+01 -9.14646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46976e+04 -1.52885e+04 -1.26033e+05 3.13410e+04 -9.46920e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 7.57145e+01 2.01145e-04 DD step 11446999 load imb.: force 20.5% Step Time Lambda 11447000 228940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23191e+03 1.20781e+04 3.10802e+01 4.65716e+01 -9.17059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42284e+04 -1.52333e+04 -1.25780e+05 3.16865e+04 -9.40934e+04 Temperature Pressure (bar) Constr. rmsd 3.03097e+02 3.13178e+01 1.93859e-04 DD step 11447499 load imb.: force 16.5% Step Time Lambda 11447500 228950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24706e+03 1.22788e+04 2.92592e+01 6.11853e+01 -9.09380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42685e+04 -1.52708e+04 -1.24861e+05 3.16413e+04 -9.32197e+04 Temperature Pressure (bar) Constr. rmsd 3.02665e+02 8.36052e+01 1.91530e-04 DD step 11447999 load imb.: force 17.7% Step Time Lambda 11448000 228960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95744e+03 1.22774e+04 2.63355e+01 7.19662e+01 -9.10932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43956e+04 -1.51827e+04 -1.25338e+05 3.15385e+04 -9.37999e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 6.72542e+01 1.98246e-04 DD step 11448499 load imb.: force 23.5% Step Time Lambda 11448500 228970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24450e+03 1.23216e+04 2.83199e+01 6.01714e+01 -9.12246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50696e+04 -1.53473e+04 -1.25987e+05 3.15605e+04 -9.44263e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 3.63066e+00 1.97455e-04 DD step 11448999 load imb.: force 19.2% Step Time Lambda 11449000 228980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08147e+03 1.20576e+04 2.77030e+01 6.53552e+01 -9.14694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40068e+04 -1.51104e+04 -1.25354e+05 3.14037e+04 -9.39508e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 -3.26744e+01 1.92660e-04 DD step 11449499 load imb.: force 18.8% Step Time Lambda 11449500 228990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96370e+03 1.19936e+04 3.05805e+01 3.92213e+01 -9.12085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46230e+04 -1.51135e+04 -1.25918e+05 3.15408e+04 -9.43771e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 1.76935e+01 1.99546e-04 DD step 11449999 load imb.: force 19.7% Step Time Lambda 11450000 229000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95529e+03 1.25146e+04 3.13843e+01 6.41091e+01 -9.08733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49820e+04 -1.53623e+04 -1.25652e+05 3.13203e+04 -9.43320e+04 Temperature Pressure (bar) Constr. rmsd 2.99594e+02 -8.78443e+01 1.95698e-04 DD step 11450499 load imb.: force 17.9% Step Time Lambda 11450500 229010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00755e+03 1.22977e+04 2.95829e+01 5.42809e+01 -9.09836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51108e+04 -1.53406e+04 -1.26046e+05 3.19376e+04 -9.41083e+04 Temperature Pressure (bar) Constr. rmsd 3.05498e+02 1.70487e+02 1.98939e-04 DD step 11450999 load imb.: force 19.5% Step Time Lambda 11451000 229020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90180e+03 1.21398e+04 3.10856e+01 6.10866e+01 -9.06262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47490e+04 -1.53227e+04 -1.25564e+05 3.11300e+04 -9.44342e+04 Temperature Pressure (bar) Constr. rmsd 2.97774e+02 -5.90632e+01 1.87813e-04 DD step 11451499 load imb.: force 20.0% Step Time Lambda 11451500 229030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07612e+03 1.24380e+04 3.43801e+01 5.48083e+01 -9.06197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47871e+04 -1.54521e+04 -1.25256e+05 3.13061e+04 -9.39496e+04 Temperature Pressure (bar) Constr. rmsd 2.99458e+02 5.11334e+01 1.96481e-04 DD step 11451999 load imb.: force 18.3% Step Time Lambda 11452000 229040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95724e+03 1.22657e+04 3.04086e+01 6.04260e+01 -9.12220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47432e+04 -1.53525e+04 -1.26004e+05 3.16541e+04 -9.43498e+04 Temperature Pressure (bar) Constr. rmsd 3.02787e+02 8.36230e+01 1.92224e-04 DD step 11452499 load imb.: force 18.8% Step Time Lambda 11452500 229050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96812e+03 1.21727e+04 2.65850e+01 5.40185e+01 -9.10616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47104e+04 -1.52778e+04 -1.25828e+05 3.15898e+04 -9.42385e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 1.25225e+02 1.88059e-04 DD step 11452999 load imb.: force 20.5% Step Time Lambda 11453000 229060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86295e+03 1.24798e+04 2.37299e+01 4.86791e+01 -9.08018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48129e+04 -1.52800e+04 -1.25480e+05 3.14383e+04 -9.40413e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 -3.24088e+01 1.99435e-04 DD step 11453499 load imb.: force 17.5% Step Time Lambda 11453500 229070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12340e+03 1.21028e+04 3.00754e+01 7.15499e+01 -9.11039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43891e+04 -1.50755e+04 -1.25241e+05 3.11906e+04 -9.40500e+04 Temperature Pressure (bar) Constr. rmsd 2.98354e+02 8.91047e+01 1.93345e-04 DD step 11453999 load imb.: force 19.8% Step Time Lambda 11454000 229080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99411e+03 1.23223e+04 2.78199e+01 5.23202e+01 -9.13420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48374e+04 -1.52303e+04 -1.26013e+05 3.15689e+04 -9.44443e+04 Temperature Pressure (bar) Constr. rmsd 3.01972e+02 7.33006e+01 1.95143e-04 DD step 11454499 load imb.: force 19.1% Step Time Lambda 11454500 229090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03825e+03 1.21271e+04 3.85932e+01 5.72102e+01 -9.14699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48515e+04 -1.50692e+04 -1.26129e+05 3.16401e+04 -9.44893e+04 Temperature Pressure (bar) Constr. rmsd 3.02653e+02 5.26932e+01 2.03975e-04 DD step 11454999 load imb.: force 18.2% Step Time Lambda 11455000 229100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04131e+03 1.22202e+04 2.01963e+01 5.95647e+01 -9.10358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44611e+04 -1.50760e+04 -1.25232e+05 3.17276e+04 -9.35041e+04 Temperature Pressure (bar) Constr. rmsd 3.03490e+02 -1.06805e+01 1.94651e-04 DD step 11455499 load imb.: force 20.3% Step Time Lambda 11455500 229110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91361e+03 1.22941e+04 3.84646e+01 5.38677e+01 -9.09653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45798e+04 -1.52146e+04 -1.25460e+05 3.13144e+04 -9.41453e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 -3.54431e+00 1.84455e-04 DD step 11455999 load imb.: force 16.2% Step Time Lambda 11456000 229120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26479e+03 1.22315e+04 1.29158e+01 4.89826e+01 -9.10378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47116e+04 -1.53126e+04 -1.25504e+05 3.12284e+04 -9.42754e+04 Temperature Pressure (bar) Constr. rmsd 2.98714e+02 -5.65109e+01 2.00481e-04 DD step 11456499 load imb.: force 23.1% Step Time Lambda 11456500 229130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06362e+03 1.21951e+04 3.95005e+01 4.63214e+01 -9.08992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47806e+04 -1.52269e+04 -1.25562e+05 3.09619e+04 -9.46004e+04 Temperature Pressure (bar) Constr. rmsd 2.96166e+02 5.73483e+01 1.92273e-04 DD step 11456999 load imb.: force 23.0% Step Time Lambda 11457000 229140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98814e+03 1.22358e+04 3.41498e+01 6.14774e+01 -9.09221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45804e+04 -1.52874e+04 -1.25470e+05 3.14159e+04 -9.40545e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 1.11641e+01 2.00220e-04 DD step 11457499 load imb.: force 20.2% Step Time Lambda 11457500 229150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06429e+03 1.22815e+04 3.00162e+01 8.42391e+01 -9.10769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49529e+04 -1.53744e+04 -1.25944e+05 3.13567e+04 -9.45874e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 1.46076e+01 1.95427e-04 DD step 11457999 load imb.: force 16.9% Step Time Lambda 11458000 229160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26946e+03 1.20869e+04 3.35231e+01 4.10434e+01 -9.14724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43447e+04 -1.51467e+04 -1.25533e+05 3.17453e+04 -9.37876e+04 Temperature Pressure (bar) Constr. rmsd 3.03659e+02 -4.05512e+01 1.87662e-04 DD step 11458499 load imb.: force 17.8% Step Time Lambda 11458500 229170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07775e+03 1.24166e+04 2.36882e+01 6.62379e+01 -9.09268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48104e+04 -1.52803e+04 -1.25433e+05 3.11883e+04 -9.42448e+04 Temperature Pressure (bar) Constr. rmsd 2.98331e+02 -4.35602e+01 1.92075e-04 DD step 11458999 load imb.: force 20.1% Step Time Lambda 11459000 229180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37198e+03 1.23693e+04 2.84492e+01 8.38008e+01 -9.09917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54199e+04 -1.53960e+04 -1.25954e+05 3.11379e+04 -9.48162e+04 Temperature Pressure (bar) Constr. rmsd 2.97849e+02 -1.56678e+01 1.97933e-04 DD step 11459499 load imb.: force 22.6% Step Time Lambda 11459500 229190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02601e+03 1.20663e+04 1.70889e+01 6.26142e+01 -9.12213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46913e+04 -1.53231e+04 -1.26064e+05 3.14663e+04 -9.45974e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 5.46518e+01 2.02461e-04 DD step 11459999 load imb.: force 19.8% Step Time Lambda 11460000 229200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05765e+03 1.24766e+04 2.87174e+01 5.91520e+01 -9.07879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51868e+04 -1.53508e+04 -1.25703e+05 3.12723e+04 -9.44310e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 2.05341e+01 1.97324e-04 DD step 11460499 load imb.: force 18.6% Step Time Lambda 11460500 229210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98534e+03 1.22728e+04 2.32950e+01 7.28544e+01 -9.16793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45880e+04 -1.51712e+04 -1.26084e+05 3.11280e+04 -9.49562e+04 Temperature Pressure (bar) Constr. rmsd 2.97755e+02 4.20465e+01 2.00612e-04 DD step 11460999 load imb.: force 19.9% Step Time Lambda 11461000 229220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12870e+03 1.24046e+04 5.18542e+01 6.60648e+01 -9.13456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52694e+04 -1.53583e+04 -1.26322e+05 3.14695e+04 -9.48526e+04 Temperature Pressure (bar) Constr. rmsd 3.01021e+02 -4.44358e+01 1.92961e-04 DD step 11461499 load imb.: force 21.1% Step Time Lambda 11461500 229230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12410e+03 1.21852e+04 3.99052e+01 6.51349e+01 -9.08912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47478e+04 -1.53515e+04 -1.25576e+05 3.16347e+04 -9.39415e+04 Temperature Pressure (bar) Constr. rmsd 3.02601e+02 -7.08496e+01 2.01604e-04 DD step 11461999 load imb.: force 17.7% Step Time Lambda 11462000 229240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87027e+03 1.23930e+04 2.73695e+01 6.20275e+01 -9.08514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50827e+04 -1.51806e+04 -1.25762e+05 3.12637e+04 -9.44983e+04 Temperature Pressure (bar) Constr. rmsd 2.99052e+02 4.32998e+01 1.89392e-04 DD step 11462499 load imb.: force 20.6% Step Time Lambda 11462500 229250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08269e+03 1.22358e+04 2.51223e+01 8.27950e+01 -9.12393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47421e+04 -1.52794e+04 -1.25834e+05 3.15841e+04 -9.42502e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 -1.71923e+01 1.88452e-04 DD step 11462999 load imb.: force 18.6% Step Time Lambda 11463000 229260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92351e+03 1.23063e+04 4.20841e+01 4.82182e+01 -9.10126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50679e+04 -1.51468e+04 -1.25907e+05 3.12026e+04 -9.47046e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 8.50309e+00 1.89046e-04 DD step 11463499 load imb.: force 19.5% Step Time Lambda 11463500 229270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93256e+03 1.23239e+04 3.54656e+01 5.62369e+01 -9.12034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49867e+04 -1.51769e+04 -1.26019e+05 3.17589e+04 -9.42600e+04 Temperature Pressure (bar) Constr. rmsd 3.03790e+02 -8.81671e+01 1.97142e-04 DD step 11463999 load imb.: force 17.7% Step Time Lambda 11464000 229280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09251e+03 1.21863e+04 2.65583e+01 7.40674e+01 -9.13915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40152e+04 -1.51717e+04 -1.25199e+05 3.14943e+04 -9.37046e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -5.19693e+01 1.79426e-04 DD step 11464499 load imb.: force 18.9% Step Time Lambda 11464500 229290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01986e+03 1.20290e+04 4.80062e+01 5.55882e+01 -9.10869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49088e+04 -1.51262e+04 -1.25970e+05 3.16912e+04 -9.42783e+04 Temperature Pressure (bar) Constr. rmsd 3.03142e+02 7.41353e+01 1.93785e-04 DD step 11464999 load imb.: force 19.7% Step Time Lambda 11465000 229300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01646e+03 1.21659e+04 3.67528e+01 6.00710e+01 -9.12151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49353e+04 -1.52604e+04 -1.26132e+05 3.13399e+04 -9.47917e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 -2.57929e+01 1.91537e-04 DD step 11465499 load imb.: force 17.8% Step Time Lambda 11465500 229310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05717e+03 1.23072e+04 2.23394e+01 4.86755e+01 -9.07580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53115e+04 -1.52308e+04 -1.25865e+05 3.10866e+04 -9.47783e+04 Temperature Pressure (bar) Constr. rmsd 2.97359e+02 8.51203e+01 1.94650e-04 DD step 11465999 load imb.: force 19.1% Step Time Lambda 11466000 229320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86204e+03 1.22752e+04 3.39642e+01 5.79137e+01 -9.09145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51075e+04 -1.51742e+04 -1.25967e+05 3.16938e+04 -9.42733e+04 Temperature Pressure (bar) Constr. rmsd 3.03167e+02 5.00414e+01 1.96327e-04 DD step 11466499 load imb.: force 21.6% Step Time Lambda 11466500 229330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92371e+03 1.22345e+04 2.25055e+01 6.42372e+01 -9.12290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51654e+04 -1.52651e+04 -1.26415e+05 3.11579e+04 -9.52567e+04 Temperature Pressure (bar) Constr. rmsd 2.98041e+02 2.02120e+01 2.00232e-04 DD step 11466999 load imb.: force 20.5% Step Time Lambda 11467000 229340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14245e+03 1.22756e+04 2.66656e+01 4.90357e+01 -9.08875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48693e+04 -1.53449e+04 -1.25608e+05 3.17748e+04 -9.38332e+04 Temperature Pressure (bar) Constr. rmsd 3.03941e+02 -7.89312e+01 1.98781e-04 DD step 11467499 load imb.: force 20.8% Step Time Lambda 11467500 229350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08647e+03 1.22911e+04 2.00368e+01 6.05639e+01 -9.07707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50663e+04 -1.52532e+04 -1.25632e+05 3.14271e+04 -9.42049e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 -3.70586e+01 1.95659e-04 DD step 11467999 load imb.: force 18.6% Step Time Lambda 11468000 229360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26444e+03 1.21453e+04 3.67375e+01 4.81159e+01 -9.06506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43434e+04 -1.51941e+04 -1.24694e+05 3.16080e+04 -9.30856e+04 Temperature Pressure (bar) Constr. rmsd 3.02346e+02 2.19208e+01 1.97854e-04 DD step 11468499 load imb.: force 21.2% Step Time Lambda 11468500 229370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09551e+03 1.25015e+04 2.24414e+01 7.33860e+01 -9.09023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55309e+04 -1.53780e+04 -1.26118e+05 3.13894e+04 -9.47290e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 4.15529e+01 2.00978e-04 DD step 11468999 load imb.: force 19.9% Step Time Lambda 11469000 229380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06481e+03 1.20411e+04 2.81070e+01 6.87714e+01 -9.13354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37862e+04 -1.51723e+04 -1.25091e+05 3.10478e+04 -9.40433e+04 Temperature Pressure (bar) Constr. rmsd 2.96987e+02 -6.52727e+01 1.90119e-04 DD step 11469499 load imb.: force 19.7% Step Time Lambda 11469500 229390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08829e+03 1.22568e+04 1.97982e+01 7.48933e+01 -9.09640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53306e+04 -1.52781e+04 -1.26133e+05 3.14585e+04 -9.46743e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 -3.99667e+01 1.91723e-04 DD step 11469999 load imb.: force 20.0% Step Time Lambda 11470000 229400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02215e+03 1.23324e+04 2.42180e+01 5.94868e+01 -9.09132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50773e+04 -1.54285e+04 -1.25981e+05 3.10433e+04 -9.49375e+04 Temperature Pressure (bar) Constr. rmsd 2.96944e+02 5.70886e+01 1.86230e-04 DD step 11470499 load imb.: force 18.8% Step Time Lambda 11470500 229410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02061e+03 1.21508e+04 2.87288e+01 5.60227e+01 -9.09715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47649e+04 -1.52067e+04 -1.25687e+05 3.17554e+04 -9.39315e+04 Temperature Pressure (bar) Constr. rmsd 3.03756e+02 3.49053e+01 2.03490e-04 DD step 11470999 load imb.: force 18.9% Step Time Lambda 11471000 229420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98917e+03 1.22386e+04 2.57064e+01 4.81717e+01 -9.11583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42742e+04 -1.51945e+04 -1.25325e+05 3.11858e+04 -9.41397e+04 Temperature Pressure (bar) Constr. rmsd 2.98307e+02 -4.56827e+01 2.04863e-04 DD step 11471499 load imb.: force 20.1% Step Time Lambda 11471500 229430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90913e+03 1.20970e+04 2.76257e+01 7.10274e+01 -9.13333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46037e+04 -1.51805e+04 -1.26013e+05 3.10963e+04 -9.49164e+04 Temperature Pressure (bar) Constr. rmsd 2.97451e+02 -2.07275e+01 1.92056e-04 DD step 11471999 load imb.: force 20.6% Step Time Lambda 11472000 229440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24056e+03 1.23685e+04 3.50218e+01 4.62312e+01 -9.11484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51058e+04 -1.52830e+04 -1.25847e+05 3.12622e+04 -9.45847e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 -1.16052e+01 2.00650e-04 DD step 11472499 load imb.: force 17.2% Step Time Lambda 11472500 229450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07482e+03 1.23166e+04 3.99179e+01 4.20539e+01 -9.08352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45911e+04 -1.53054e+04 -1.25258e+05 3.14651e+04 -9.37933e+04 Temperature Pressure (bar) Constr. rmsd 3.00979e+02 -1.87623e+01 1.90386e-04 DD step 11472999 load imb.: force 18.8% Step Time Lambda 11473000 229460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08254e+03 1.21992e+04 2.61366e+01 7.27363e+01 -9.12945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48932e+04 -1.52614e+04 -1.26068e+05 3.12843e+04 -9.47842e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 3.50091e+01 2.05732e-04 DD step 11473499 load imb.: force 18.4% Step Time Lambda 11473500 229470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05669e+03 1.22592e+04 2.68990e+01 7.44519e+01 -9.13852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49983e+04 -1.52658e+04 -1.26232e+05 3.16865e+04 -9.45456e+04 Temperature Pressure (bar) Constr. rmsd 3.03097e+02 8.29173e+01 1.90916e-04 DD step 11473999 load imb.: force 19.7% Step Time Lambda 11474000 229480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95044e+03 1.24597e+04 3.05335e+01 6.38450e+01 -9.12694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55347e+04 -1.53813e+04 -1.26681e+05 3.15156e+04 -9.51653e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 -1.39623e+01 1.84679e-04 DD step 11474499 load imb.: force 23.7% Step Time Lambda 11474500 229490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09258e+03 1.20552e+04 2.88261e+01 8.09470e+01 -9.07862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43866e+04 -1.51880e+04 -1.25103e+05 3.16567e+04 -9.34465e+04 Temperature Pressure (bar) Constr. rmsd 3.02812e+02 9.65260e+00 1.97540e-04 DD step 11474999 load imb.: force 21.8% Step Time Lambda 11475000 229500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26092e+03 1.19674e+04 2.60269e+01 5.64951e+01 -9.11413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45659e+04 -1.52445e+04 -1.25641e+05 3.15473e+04 -9.40935e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 8.15963e+00 1.97637e-04 DD step 11475499 load imb.: force 21.3% Step Time Lambda 11475500 229510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28875e+03 1.21428e+04 3.21875e+01 7.64202e+01 -9.07373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48132e+04 -1.52094e+04 -1.25220e+05 3.15019e+04 -9.37178e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 6.49797e+01 1.91189e-04 DD step 11475999 load imb.: force 21.2% Step Time Lambda 11476000 229520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99458e+03 1.19944e+04 3.07555e+01 6.94841e+01 -9.12505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45616e+04 -1.50930e+04 -1.25816e+05 3.14535e+04 -9.43623e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 8.10175e+01 1.90452e-04 DD step 11476499 load imb.: force 23.4% Step Time Lambda 11476500 229530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99969e+03 1.22168e+04 3.25725e+01 5.46994e+01 -9.12883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49922e+04 -1.52109e+04 -1.26188e+05 3.12934e+04 -9.48943e+04 Temperature Pressure (bar) Constr. rmsd 2.99336e+02 -3.62902e+01 2.02295e-04 DD step 11476999 load imb.: force 18.0% Step Time Lambda 11477000 229540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23472e+03 1.20507e+04 3.88456e+01 7.29309e+01 -9.09704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45966e+04 -1.52403e+04 -1.25410e+05 3.20859e+04 -9.33241e+04 Temperature Pressure (bar) Constr. rmsd 3.06917e+02 -1.38828e+01 1.99200e-04 DD step 11477499 load imb.: force 20.7% Step Time Lambda 11477500 229550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08332e+03 1.21535e+04 2.98580e+01 7.27753e+01 -9.10699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45995e+04 -1.51153e+04 -1.25445e+05 3.26584e+04 -9.27868e+04 Temperature Pressure (bar) Constr. rmsd 3.12393e+02 -3.48212e+01 2.09973e-04 DD step 11477999 load imb.: force 18.4% Step Time Lambda 11478000 229560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05859e+03 1.21919e+04 2.57166e+01 5.81810e+01 -9.07510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44139e+04 -1.51322e+04 -1.24963e+05 3.16167e+04 -9.33460e+04 Temperature Pressure (bar) Constr. rmsd 3.02429e+02 6.17294e+01 1.90446e-04 DD step 11478499 load imb.: force 21.0% Step Time Lambda 11478500 229570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91648e+03 1.23305e+04 5.44769e+01 3.80812e+01 -9.13730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50061e+04 -1.52558e+04 -1.26295e+05 3.16188e+04 -9.46765e+04 Temperature Pressure (bar) Constr. rmsd 3.02449e+02 -4.89343e+00 1.96292e-04 DD step 11478999 load imb.: force 22.0% Step Time Lambda 11479000 229580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87696e+03 1.23978e+04 3.17485e+01 6.12782e+01 -9.09682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51357e+04 -1.52667e+04 -1.26003e+05 3.14557e+04 -9.45471e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 -5.86293e+01 2.10338e-04 DD step 11479499 load imb.: force 17.6% Step Time Lambda 11479500 229590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93986e+03 1.23165e+04 3.97534e+01 5.09872e+01 -9.12019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56044e+04 -1.53397e+04 -1.26799e+05 3.11144e+04 -9.56845e+04 Temperature Pressure (bar) Constr. rmsd 2.97624e+02 -1.84733e+01 1.98054e-04 DD step 11479999 load imb.: force 18.2% Step Time Lambda 11480000 229600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11106e+03 1.21660e+04 2.76396e+01 6.68912e+01 -9.15759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44702e+04 -1.52072e+04 -1.25882e+05 3.10961e+04 -9.47856e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 -5.49778e+01 1.89761e-04 DD step 11480499 load imb.: force 19.9% Step Time Lambda 11480500 229610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04860e+03 1.21813e+04 2.82202e+01 5.51770e+01 -9.11811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41251e+04 -1.51832e+04 -1.25176e+05 3.15215e+04 -9.36545e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 5.64649e+01 2.06253e-04 DD step 11480999 load imb.: force 20.1% Step Time Lambda 11481000 229620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16815e+03 1.22565e+04 2.87524e+01 6.11979e+01 -9.13880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45357e+04 -1.52392e+04 -1.25648e+05 3.11635e+04 -9.44848e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 -6.18867e+01 1.98910e-04 DD step 11481499 load imb.: force 21.3% Step Time Lambda 11481500 229630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02913e+03 1.22365e+04 3.17927e+01 6.06889e+01 -9.13574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48761e+04 -1.52212e+04 -1.26097e+05 3.13293e+04 -9.47673e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 -4.48800e+01 2.04047e-04 DD step 11481999 load imb.: force 20.2% Step Time Lambda 11482000 229640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99096e+03 1.23388e+04 1.78448e+01 4.85750e+01 -9.05866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54725e+04 -1.52778e+04 -1.25941e+05 3.17945e+04 -9.41462e+04 Temperature Pressure (bar) Constr. rmsd 3.04129e+02 -1.86810e+01 1.94280e-04 DD step 11482499 load imb.: force 19.0% Step Time Lambda 11482500 229650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06581e+03 1.23267e+04 3.74993e+01 5.97566e+01 -9.11715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52251e+04 -1.53839e+04 -1.26291e+05 3.10768e+04 -9.52139e+04 Temperature Pressure (bar) Constr. rmsd 2.97265e+02 1.23802e+02 1.98238e-04 DD step 11482999 load imb.: force 19.9% Step Time Lambda 11483000 229660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07505e+03 1.23374e+04 3.01299e+01 7.05690e+01 -9.07375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52426e+04 -1.53245e+04 -1.25792e+05 3.14789e+04 -9.43126e+04 Temperature Pressure (bar) Constr. rmsd 3.01111e+02 5.69607e+01 1.99205e-04 DD step 11483499 load imb.: force 19.2% Step Time Lambda 11483500 229670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91503e+03 1.22360e+04 2.45281e+01 4.97635e+01 -9.10053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48990e+04 -1.51911e+04 -1.25870e+05 3.17148e+04 -9.41552e+04 Temperature Pressure (bar) Constr. rmsd 3.03368e+02 1.86386e+00 1.93209e-04 DD step 11483999 load imb.: force 19.5% Step Time Lambda 11484000 229680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13965e+03 1.22456e+04 4.03105e+01 7.78980e+01 -9.12991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51327e+04 -1.52575e+04 -1.26186e+05 3.16266e+04 -9.45593e+04 Temperature Pressure (bar) Constr. rmsd 3.02523e+02 -1.22171e+01 1.97986e-04 DD step 11484499 load imb.: force 20.6% Step Time Lambda 11484500 229690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14568e+03 1.24017e+04 2.83490e+01 6.03116e+01 -9.07655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54493e+04 -1.54643e+04 -1.26043e+05 3.12155e+04 -9.48276e+04 Temperature Pressure (bar) Constr. rmsd 2.98591e+02 8.91125e+01 1.92914e-04 DD step 11484999 load imb.: force 21.1% Step Time Lambda 11485000 229700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10560e+03 1.22665e+04 4.74383e+01 7.02521e+01 -9.10853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50654e+04 -1.53107e+04 -1.25972e+05 3.15175e+04 -9.44542e+04 Temperature Pressure (bar) Constr. rmsd 3.01480e+02 4.82314e+01 2.02083e-04 DD step 11485499 load imb.: force 19.5% Step Time Lambda 11485500 229710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05928e+03 1.20911e+04 3.06251e+01 6.97474e+01 -9.07295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47919e+04 -1.51913e+04 -1.25462e+05 3.21139e+04 -9.33480e+04 Temperature Pressure (bar) Constr. rmsd 3.07185e+02 1.99871e+01 1.94100e-04 DD step 11485999 load imb.: force 19.9% Step Time Lambda 11486000 229720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18151e+03 1.24380e+04 4.27887e+01 6.21564e+01 -9.14215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50734e+04 -1.53662e+04 -1.26137e+05 3.18075e+04 -9.43291e+04 Temperature Pressure (bar) Constr. rmsd 3.04255e+02 6.00924e+01 2.08346e-04 DD step 11486499 load imb.: force 22.5% Step Time Lambda 11486500 229730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20675e+03 1.21420e+04 3.04819e+01 5.66726e+01 -9.12640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48019e+04 -1.52466e+04 -1.25877e+05 3.09311e+04 -9.49455e+04 Temperature Pressure (bar) Constr. rmsd 2.95871e+02 -4.78201e+01 1.87211e-04 DD step 11486999 load imb.: force 18.1% Step Time Lambda 11487000 229740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00993e+03 1.22669e+04 4.87285e+01 6.43440e+01 -9.07231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48811e+04 -1.52401e+04 -1.25454e+05 3.13026e+04 -9.41518e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 -1.58627e+01 1.92480e-04 DD step 11487499 load imb.: force 21.9% Step Time Lambda 11487500 229750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21161e+03 1.25536e+04 3.42286e+01 4.97834e+01 -9.11313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52262e+04 -1.53757e+04 -1.25884e+05 3.08825e+04 -9.50014e+04 Temperature Pressure (bar) Constr. rmsd 2.95407e+02 8.39952e+01 1.89619e-04 DD step 11487999 load imb.: force 18.6% Step Time Lambda 11488000 229760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17718e+03 1.22205e+04 3.48389e+01 3.80457e+01 -9.08430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52983e+04 -1.53101e+04 -1.25981e+05 3.15810e+04 -9.43999e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 6.22721e+01 2.05956e-04 DD step 11488499 load imb.: force 22.1% Step Time Lambda 11488500 229770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20763e+03 1.21308e+04 1.78968e+01 4.73361e+01 -9.10755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48117e+04 -1.52689e+04 -1.25752e+05 3.20622e+04 -9.36902e+04 Temperature Pressure (bar) Constr. rmsd 3.06691e+02 7.34811e+01 1.99641e-04 DD step 11488999 load imb.: force 22.2% Step Time Lambda 11489000 229780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94550e+03 1.23779e+04 3.07703e+01 6.31015e+01 -9.06480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46101e+04 -1.52814e+04 -1.25122e+05 3.13466e+04 -9.37755e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 5.54226e+00 2.02858e-04 DD step 11489499 load imb.: force 21.1% Step Time Lambda 11489500 229790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08140e+03 1.22248e+04 2.95699e+01 8.37652e+01 -9.12676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44744e+04 -1.52583e+04 -1.25581e+05 3.17659e+04 -9.38149e+04 Temperature Pressure (bar) Constr. rmsd 3.03857e+02 2.49272e+01 2.06924e-04 DD step 11489999 load imb.: force 18.4% Step Time Lambda 11490000 229800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16950e+03 1.22654e+04 2.62484e+01 6.62359e+01 -9.15733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50249e+04 -1.52207e+04 -1.26291e+05 3.17047e+04 -9.45867e+04 Temperature Pressure (bar) Constr. rmsd 3.03271e+02 8.70922e+01 2.08318e-04 DD step 11490499 load imb.: force 18.6% Step Time Lambda 11490500 229810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02915e+03 1.22825e+04 2.86940e+01 4.85336e+01 -9.18676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44635e+04 -1.51960e+04 -1.26138e+05 3.12365e+04 -9.49018e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 5.02298e+00 1.98081e-04 DD step 11490999 load imb.: force 19.2% Step Time Lambda 11491000 229820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92949e+03 1.22391e+04 3.18815e+01 5.18116e+01 -9.09763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44114e+04 -1.52908e+04 -1.25426e+05 3.13120e+04 -9.41141e+04 Temperature Pressure (bar) Constr. rmsd 2.99515e+02 3.07698e+00 1.97920e-04 DD step 11491499 load imb.: force 17.8% Step Time Lambda 11491500 229830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87168e+03 1.23171e+04 4.01992e+01 8.23392e+01 -9.01907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49494e+04 -1.53143e+04 -1.25143e+05 3.15387e+04 -9.36044e+04 Temperature Pressure (bar) Constr. rmsd 3.01683e+02 1.10963e+02 2.03351e-04 DD step 11491999 load imb.: force 18.9% Step Time Lambda 11492000 229840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13554e+03 1.22786e+04 2.49670e+01 6.15286e+01 -9.11553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47137e+04 -1.52656e+04 -1.25634e+05 3.04465e+04 -9.51873e+04 Temperature Pressure (bar) Constr. rmsd 2.91236e+02 -2.81042e+01 2.04791e-04 DD step 11492499 load imb.: force 23.5% Step Time Lambda 11492500 229850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08433e+03 1.22156e+04 3.33414e+01 7.43297e+01 -9.16604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45033e+04 -1.51510e+04 -1.25907e+05 3.12580e+04 -9.46491e+04 Temperature Pressure (bar) Constr. rmsd 2.98998e+02 -8.61408e+01 1.90630e-04 DD step 11492999 load imb.: force 16.1% Step Time Lambda 11493000 229860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11479e+03 1.21662e+04 2.80971e+01 6.65978e+01 -9.11841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44760e+04 -1.52229e+04 -1.25507e+05 3.13164e+04 -9.41910e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 -2.71683e+01 2.07539e-04 DD step 11493499 load imb.: force 24.0% Step Time Lambda 11493500 229870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02888e+03 1.25471e+04 3.25802e+01 6.08397e+01 -9.11819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51981e+04 -1.53428e+04 -1.26053e+05 3.11743e+04 -9.48790e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 -5.43669e+01 1.93715e-04 DD step 11493999 load imb.: force 19.8% Step Time Lambda 11494000 229880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05973e+03 1.23700e+04 1.80043e+01 4.87434e+01 -9.09390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50264e+04 -1.52488e+04 -1.25718e+05 3.14833e+04 -9.42345e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 1.01743e-01 1.99935e-04 DD step 11494499 load imb.: force 19.6% Step Time Lambda 11494500 229890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20733e+03 1.22814e+04 2.50133e+01 4.36450e+01 -9.13610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51441e+04 -1.52866e+04 -1.26234e+05 3.15212e+04 -9.47129e+04 Temperature Pressure (bar) Constr. rmsd 3.01516e+02 3.59711e+01 1.95269e-04 DD step 11494999 load imb.: force 17.8% Step Time Lambda 11495000 229900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00763e+03 1.24237e+04 1.69710e+01 6.06056e+01 -9.16822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44168e+04 -1.53468e+04 -1.25937e+05 3.12558e+04 -9.46810e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 -7.29103e+01 1.91294e-04 DD step 11495499 load imb.: force 24.9% Step Time Lambda 11495500 229910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05498e+03 1.22734e+04 2.46109e+01 6.46517e+01 -9.12603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48903e+04 -1.53467e+04 -1.26080e+05 3.18479e+04 -9.42318e+04 Temperature Pressure (bar) Constr. rmsd 3.04641e+02 2.09955e+01 2.07423e-04 DD step 11495999 load imb.: force 22.3% Step Time Lambda 11496000 229920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06085e+03 1.24108e+04 4.32562e+01 6.36271e+01 -9.09547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46844e+04 -1.52129e+04 -1.25274e+05 3.08759e+04 -9.43976e+04 Temperature Pressure (bar) Constr. rmsd 2.95343e+02 1.63332e+01 1.89698e-04 DD step 11496499 load imb.: force 21.9% Step Time Lambda 11496500 229930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99468e+03 1.21701e+04 5.93387e+01 6.51343e+01 -9.14068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47024e+04 -1.52245e+04 -1.26044e+05 3.13723e+04 -9.46721e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 -3.46788e+01 1.96982e-04 DD step 11496999 load imb.: force 16.8% Step Time Lambda 11497000 229940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98635e+03 1.21567e+04 2.67982e+01 5.74891e+01 -9.11821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44552e+04 -1.50585e+04 -1.25469e+05 3.17480e+04 -9.37206e+04 Temperature Pressure (bar) Constr. rmsd 3.03685e+02 -1.65662e+01 1.90808e-04 DD step 11497499 load imb.: force 22.4% Step Time Lambda 11497500 229950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25117e+03 1.21877e+04 3.24698e+01 5.52187e+01 -9.15850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43237e+04 -1.52510e+04 -1.25633e+05 3.16525e+04 -9.39806e+04 Temperature Pressure (bar) Constr. rmsd 3.02772e+02 8.07179e+01 1.91558e-04 DD step 11497999 load imb.: force 18.0% Step Time Lambda 11498000 229960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06981e+03 1.23261e+04 5.52735e+01 5.00500e+01 -9.11159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47367e+04 -1.52709e+04 -1.25622e+05 3.12032e+04 -9.44191e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 -4.97124e+00 2.07154e-04 DD step 11498499 load imb.: force 26.9% Step Time Lambda 11498500 229970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11662e+03 1.23116e+04 5.30190e+01 6.55931e+01 -9.07458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56990e+04 -1.53867e+04 -1.26285e+05 3.15156e+04 -9.47691e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 1.67389e+01 2.02184e-04 DD step 11498999 load imb.: force 21.3% Step Time Lambda 11499000 229980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18690e+03 1.22975e+04 3.61474e+01 7.25190e+01 -9.05633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48772e+04 -1.52863e+04 -1.25134e+05 3.15298e+04 -9.36040e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 -1.03911e+01 1.91458e-04 DD step 11499499 load imb.: force 22.2% Step Time Lambda 11499500 229990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13549e+03 1.22295e+04 5.26207e+01 6.82588e+01 -9.11132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48781e+04 -1.52914e+04 -1.25797e+05 3.16458e+04 -9.41510e+04 Temperature Pressure (bar) Constr. rmsd 3.02708e+02 -2.78927e+01 1.98814e-04 DD step 11499999 load imb.: force 22.6% Step Time Lambda 11500000 230000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22059e+03 1.20245e+04 2.34005e+01 5.20769e+01 -9.15321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49719e+04 -1.53827e+04 -1.26566e+05 3.10158e+04 -9.55504e+04 Temperature Pressure (bar) Constr. rmsd 2.96681e+02 -6.99352e+01 1.95682e-04 DD step 11500499 load imb.: force 26.6% Step Time Lambda 11500500 230010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25481e+03 1.21297e+04 2.80846e+01 4.86965e+01 -9.14564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45761e+04 -1.54492e+04 -1.26021e+05 3.16738e+04 -9.43467e+04 Temperature Pressure (bar) Constr. rmsd 3.02975e+02 -7.56404e+01 1.94623e-04 DD step 11500999 load imb.: force 17.7% Step Time Lambda 11501000 230020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17632e+03 1.23489e+04 3.30328e+01 6.28532e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48172e+04 -1.53497e+04 -1.25603e+05 3.10060e+04 -9.45972e+04 Temperature Pressure (bar) Constr. rmsd 2.96587e+02 1.00011e+02 1.87322e-04 DD step 11501499 load imb.: force 18.2% Step Time Lambda 11501500 230030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09290e+03 1.22319e+04 3.85324e+01 5.27376e+01 -9.12866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48895e+04 -1.53028e+04 -1.26063e+05 3.13360e+04 -9.47267e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 2.66112e+01 2.07335e-04 DD step 11501999 load imb.: force 21.3% Step Time Lambda 11502000 230040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11281e+03 1.22230e+04 2.63438e+01 5.08798e+01 -9.13219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52270e+04 -1.53486e+04 -1.26484e+05 3.10342e+04 -9.54502e+04 Temperature Pressure (bar) Constr. rmsd 2.96857e+02 3.60606e+01 1.91889e-04 DD step 11502499 load imb.: force 20.0% Step Time Lambda 11502500 230050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20795e+03 1.22274e+04 2.41691e+01 5.41810e+01 -9.12770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49596e+04 -1.53772e+04 -1.26100e+05 3.13757e+04 -9.47244e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 2.27678e+01 1.97749e-04 DD step 11502999 load imb.: force 19.0% Step Time Lambda 11503000 230060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14830e+03 1.24507e+04 3.67172e+01 5.28341e+01 -9.09070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48157e+04 -1.54899e+04 -1.25524e+05 3.15029e+04 -9.40211e+04 Temperature Pressure (bar) Constr. rmsd 3.01341e+02 5.84948e+01 1.90291e-04 DD step 11503499 load imb.: force 18.1% Step Time Lambda 11503500 230070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01441e+03 1.21620e+04 3.51303e+01 5.53592e+01 -9.09946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45427e+04 -1.52609e+04 -1.25531e+05 3.17373e+04 -9.37940e+04 Temperature Pressure (bar) Constr. rmsd 3.03582e+02 4.06232e+01 1.93402e-04 DD step 11503999 load imb.: force 17.6% Step Time Lambda 11504000 230080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06626e+03 1.21236e+04 3.49772e+01 6.51592e+01 -9.06635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48096e+04 -1.52758e+04 -1.25459e+05 3.15057e+04 -9.39532e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 6.63866e+01 2.04389e-04 DD step 11504499 load imb.: force 19.8% Step Time Lambda 11504500 230090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03460e+03 1.22400e+04 3.72470e+01 6.16919e+01 -9.13863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49198e+04 -1.54320e+04 -1.26365e+05 3.11672e+04 -9.51974e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 3.37922e+01 2.02586e-04 DD step 11504999 load imb.: force 18.9% Step Time Lambda 11505000 230100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96787e+03 1.22500e+04 4.10468e+01 5.65496e+01 -9.05483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52128e+04 -1.53012e+04 -1.25747e+05 3.14625e+04 -9.42844e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 9.97755e+01 2.14014e-04 DD step 11505499 load imb.: force 23.2% Step Time Lambda 11505500 230110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12218e+03 1.22033e+04 2.69942e+01 6.39427e+01 -9.07669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51633e+04 -1.52847e+04 -1.25798e+05 3.19236e+04 -9.38749e+04 Temperature Pressure (bar) Constr. rmsd 3.05364e+02 3.42786e+01 2.04534e-04 DD step 11505999 load imb.: force 19.2% Step Time Lambda 11506000 230120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02427e+03 1.20488e+04 2.75137e+01 6.96314e+01 -9.11228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47033e+04 -1.50884e+04 -1.25744e+05 3.15371e+04 -9.42071e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 -9.17432e+01 2.15668e-04 DD step 11506499 load imb.: force 20.6% Step Time Lambda 11506500 230130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31054e+03 1.22929e+04 2.89931e+01 8.06845e+01 -9.07107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49522e+04 -1.53689e+04 -1.25319e+05 3.11247e+04 -9.41940e+04 Temperature Pressure (bar) Constr. rmsd 2.97723e+02 9.53073e+01 2.02439e-04 DD step 11506999 load imb.: force 18.0% Step Time Lambda 11507000 230140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07606e+03 1.20845e+04 2.25645e+01 7.02919e+01 -9.12363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52835e+04 -1.52676e+04 -1.26534e+05 3.10019e+04 -9.55321e+04 Temperature Pressure (bar) Constr. rmsd 2.96548e+02 2.52018e+01 2.00010e-04 DD step 11507499 load imb.: force 18.7% Step Time Lambda 11507500 230150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26829e+03 1.21422e+04 2.46737e+01 5.87414e+01 -9.12445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51706e+04 -1.53346e+04 -1.26256e+05 3.14989e+04 -9.47569e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 -1.01221e+01 2.05240e-04 DD step 11507999 load imb.: force 18.5% Step Time Lambda 11508000 230160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13931e+03 1.25804e+04 3.72239e+01 4.20895e+01 -9.12889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55675e+04 -1.53128e+04 -1.26370e+05 3.17514e+04 -9.46188e+04 Temperature Pressure (bar) Constr. rmsd 3.03718e+02 4.99743e-01 2.03073e-04 DD step 11508499 load imb.: force 21.4% Step Time Lambda 11508500 230170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95895e+03 1.20799e+04 4.12192e+01 5.28838e+01 -9.06332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49157e+04 -1.52527e+04 -1.25669e+05 3.14206e+04 -9.42480e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 9.88582e+00 1.89560e-04 DD step 11508999 load imb.: force 18.3% Step Time Lambda 11509000 230180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16049e+03 1.24103e+04 3.97379e+01 6.70832e+01 -9.13675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52131e+04 -1.55576e+04 -1.26461e+05 3.14868e+04 -9.49739e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 -4.77306e+01 1.89130e-04 DD step 11509499 load imb.: force 19.1% Step Time Lambda 11509500 230190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97491e+03 1.21149e+04 5.23945e+01 5.97563e+01 -9.11791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47771e+04 -1.50186e+04 -1.25773e+05 3.15732e+04 -9.41996e+04 Temperature Pressure (bar) Constr. rmsd 3.02013e+02 8.96582e+01 1.95928e-04 DD step 11509999 load imb.: force 18.0% Step Time Lambda 11510000 230200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05757e+03 1.22513e+04 2.63182e+01 5.88154e+01 -9.05356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50381e+04 -1.53116e+04 -1.25491e+05 3.17398e+04 -9.37515e+04 Temperature Pressure (bar) Constr. rmsd 3.03606e+02 1.91327e+01 1.99940e-04 DD step 11510499 load imb.: force 23.4% Step Time Lambda 11510500 230210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11997e+03 1.23316e+04 2.75278e+01 6.37619e+01 -9.11595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47139e+04 -1.53172e+04 -1.25648e+05 3.14581e+04 -9.41896e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 1.27001e+01 2.06218e-04 DD step 11510999 load imb.: force 21.2% Step Time Lambda 11511000 230220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15910e+03 1.22998e+04 3.73808e+01 7.24634e+01 -9.12289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59564e+04 -1.54038e+04 -1.27020e+05 3.13914e+04 -9.56290e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 -1.06294e+02 2.00009e-04 DD step 11511499 load imb.: force 22.7% Step Time Lambda 11511500 230230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19106e+03 1.23193e+04 2.09178e+01 6.73142e+01 -9.17040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50782e+04 -1.53897e+04 -1.26573e+05 3.16257e+04 -9.49475e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 -6.99754e+01 1.97960e-04 DD step 11511999 load imb.: force 25.3% Step Time Lambda 11512000 230240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02569e+03 1.22549e+04 5.33907e+01 6.78578e+01 -9.11161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46090e+04 -1.53226e+04 -1.25646e+05 3.11933e+04 -9.44525e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 -1.86242e+01 1.94734e-04 DD step 11512499 load imb.: force 20.2% Step Time Lambda 11512500 230250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24418e+03 1.20576e+04 3.03038e+01 1.07498e+02 -9.15606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44917e+04 -1.52689e+04 -1.25882e+05 3.11324e+04 -9.47492e+04 Temperature Pressure (bar) Constr. rmsd 2.97796e+02 -8.69632e+01 1.86054e-04 DD step 11512999 load imb.: force 23.6% Step Time Lambda 11513000 230260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07065e+03 1.21296e+04 3.36610e+01 6.95192e+01 -9.13032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48273e+04 -1.51951e+04 -1.26022e+05 3.13457e+04 -9.46765e+04 Temperature Pressure (bar) Constr. rmsd 2.99837e+02 2.69652e+01 1.87214e-04 DD step 11513499 load imb.: force 23.2% Step Time Lambda 11513500 230270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02475e+03 1.23833e+04 1.75076e+01 6.28166e+01 -9.09530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49032e+04 -1.53309e+04 -1.25699e+05 3.09889e+04 -9.47098e+04 Temperature Pressure (bar) Constr. rmsd 2.96424e+02 -1.07202e+02 1.90706e-04 DD step 11513999 load imb.: force 19.0% Step Time Lambda 11514000 230280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04114e+03 1.21578e+04 2.70549e+01 6.13378e+01 -9.15140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38790e+04 -1.51171e+04 -1.25223e+05 3.12125e+04 -9.40102e+04 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 2.30538e+01 1.96263e-04 DD step 11514499 load imb.: force 22.1% Step Time Lambda 11514500 230290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94810e+03 1.20006e+04 2.24015e+01 6.31301e+01 -9.08171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44326e+04 -1.52268e+04 -1.25442e+05 3.16139e+04 -9.38285e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 7.46899e+01 2.03628e-04 DD step 11514999 load imb.: force 20.7% Step Time Lambda 11515000 230300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05108e+03 1.23916e+04 4.88438e+01 4.46190e+01 -9.08396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49005e+04 -1.51946e+04 -1.25399e+05 3.12859e+04 -9.41126e+04 Temperature Pressure (bar) Constr. rmsd 2.99265e+02 1.43498e+02 1.93905e-04 DD step 11515499 load imb.: force 18.4% Step Time Lambda 11515500 230310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87538e+03 1.23128e+04 4.34001e+01 6.38214e+01 -9.09865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44843e+04 -1.51712e+04 -1.25347e+05 3.04791e+04 -9.48675e+04 Temperature Pressure (bar) Constr. rmsd 2.91548e+02 -1.77462e+02 1.87402e-04 DD step 11515999 load imb.: force 18.6% Step Time Lambda 11516000 230320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17961e+03 1.21205e+04 2.98344e+01 8.69872e+01 -9.13381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43589e+04 -1.52197e+04 -1.25500e+05 3.18931e+04 -9.36066e+04 Temperature Pressure (bar) Constr. rmsd 3.05073e+02 -1.33218e+01 1.98728e-04 DD step 11516499 load imb.: force 21.3% Step Time Lambda 11516500 230330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07121e+03 1.24350e+04 3.32156e+01 6.50949e+01 -9.11565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54875e+04 -1.53486e+04 -1.26388e+05 3.12394e+04 -9.51487e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 1.50079e+02 1.94631e-04 DD step 11516999 load imb.: force 20.7% Step Time Lambda 11517000 230340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01421e+03 1.21152e+04 2.79316e+01 5.76300e+01 -9.11179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47709e+04 -1.52449e+04 -1.25919e+05 3.10864e+04 -9.48324e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 -8.56826e+01 1.96840e-04 DD step 11517499 load imb.: force 24.0% Step Time Lambda 11517500 230350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20445e+03 1.22006e+04 3.15531e+01 5.69940e+01 -9.13937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49363e+04 -1.51747e+04 -1.26011e+05 3.12277e+04 -9.47835e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 3.53510e+01 1.92534e-04 DD step 11517999 load imb.: force 22.5% Step Time Lambda 11518000 230360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09356e+03 1.24154e+04 4.16794e+01 5.37385e+01 -9.06874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52720e+04 -1.53996e+04 -1.25755e+05 3.14892e+04 -9.42655e+04 Temperature Pressure (bar) Constr. rmsd 3.01209e+02 -8.33492e+01 1.88223e-04 DD step 11518499 load imb.: force 20.9% Step Time Lambda 11518500 230370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12589e+03 1.25334e+04 3.38050e+01 6.27691e+01 -9.07566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55141e+04 -1.54825e+04 -1.25997e+05 3.16045e+04 -9.43929e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 -1.61309e+01 1.95709e-04 DD step 11518999 load imb.: force 21.1% Step Time Lambda 11519000 230380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07897e+03 1.21248e+04 4.79086e+01 5.53343e+01 -9.07515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50017e+04 -1.52297e+04 -1.25676e+05 3.11866e+04 -9.44893e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 1.07959e+02 1.90611e-04 DD step 11519499 load imb.: force 21.2% Step Time Lambda 11519500 230390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00765e+03 1.25627e+04 2.93543e+01 6.01188e+01 -9.09570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51922e+04 -1.54412e+04 -1.25931e+05 3.11317e+04 -9.47989e+04 Temperature Pressure (bar) Constr. rmsd 2.97790e+02 3.02755e+01 1.89571e-04 DD step 11519999 load imb.: force 23.1% Step Time Lambda 11520000 230400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07101e+03 1.24286e+04 3.49959e+01 5.10752e+01 -9.07592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55255e+04 -1.53931e+04 -1.26092e+05 3.11094e+04 -9.49826e+04 Temperature Pressure (bar) Constr. rmsd 2.97577e+02 -6.17757e+01 2.05719e-04 DD step 11520499 load imb.: force 19.3% Step Time Lambda 11520500 230410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18115e+03 1.23330e+04 2.88562e+01 4.69130e+01 -9.14415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49637e+04 -1.54731e+04 -1.26288e+05 3.13779e+04 -9.49105e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 7.22970e+01 1.87562e-04 DD step 11520999 load imb.: force 18.2% Step Time Lambda 11521000 230420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91039e+03 1.22757e+04 4.15690e+01 5.89342e+01 -9.19071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46198e+04 -1.52275e+04 -1.26468e+05 3.19186e+04 -9.45493e+04 Temperature Pressure (bar) Constr. rmsd 3.05317e+02 -2.11493e+00 1.89934e-04 DD step 11521499 load imb.: force 21.8% Step Time Lambda 11521500 230430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03993e+03 1.21081e+04 2.51596e+01 6.62938e+01 -9.14114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44669e+04 -1.51732e+04 -1.25812e+05 3.12757e+04 -9.45364e+04 Temperature Pressure (bar) Constr. rmsd 2.99167e+02 -2.50626e+01 1.95944e-04 DD step 11521999 load imb.: force 18.0% Step Time Lambda 11522000 230440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97004e+03 1.23343e+04 3.43102e+01 6.03881e+01 -9.16866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47237e+04 -1.51760e+04 -1.26187e+05 3.10163e+04 -9.51710e+04 Temperature Pressure (bar) Constr. rmsd 2.96686e+02 6.32552e+01 2.01893e-04 DD step 11522499 load imb.: force 21.5% Step Time Lambda 11522500 230450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06855e+03 1.22097e+04 2.16414e+01 4.72724e+01 -9.09322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49163e+04 -1.52888e+04 -1.25790e+05 3.15463e+04 -9.42439e+04 Temperature Pressure (bar) Constr. rmsd 3.01756e+02 5.12620e+01 1.98591e-04 DD step 11522999 load imb.: force 19.1% Step Time Lambda 11523000 230460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30918e+03 1.20312e+04 2.98385e+01 7.03780e+01 -9.11263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45018e+04 -1.52002e+04 -1.25388e+05 3.11374e+04 -9.42503e+04 Temperature Pressure (bar) Constr. rmsd 2.97844e+02 -1.08631e+01 2.03775e-04 DD step 11523499 load imb.: force 20.2% Step Time Lambda 11523500 230470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17709e+03 1.20171e+04 2.30915e+01 6.56538e+01 -9.13918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44804e+04 -1.52359e+04 -1.25825e+05 3.15407e+04 -9.42844e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 -4.37881e+01 1.91035e-04 DD step 11523999 load imb.: force 19.8% Step Time Lambda 11524000 230480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07950e+03 1.23464e+04 2.42128e+01 6.47444e+01 -9.10221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47700e+04 -1.52466e+04 -1.25524e+05 3.12049e+04 -9.43189e+04 Temperature Pressure (bar) Constr. rmsd 2.98490e+02 3.78917e+01 1.86997e-04 DD step 11524499 load imb.: force 17.9% Step Time Lambda 11524500 230490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06543e+03 1.19642e+04 3.27103e+01 7.70320e+01 -9.13720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43792e+04 -1.51910e+04 -1.25803e+05 3.15133e+04 -9.42895e+04 Temperature Pressure (bar) Constr. rmsd 3.01440e+02 7.75974e+01 2.01461e-04 DD step 11524999 load imb.: force 18.9% Step Time Lambda 11525000 230500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03035e+03 1.22801e+04 4.15136e+01 6.77173e+01 -9.07175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45663e+04 -1.53828e+04 -1.25247e+05 3.14697e+04 -9.37772e+04 Temperature Pressure (bar) Constr. rmsd 3.01023e+02 -7.22651e+01 1.95620e-04 DD step 11525499 load imb.: force 19.1% Step Time Lambda 11525500 230510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97117e+03 1.22231e+04 2.61307e+01 5.83636e+01 -9.13374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41976e+04 -1.53313e+04 -1.25588e+05 3.11934e+04 -9.43942e+04 Temperature Pressure (bar) Constr. rmsd 2.98380e+02 -5.81360e+01 2.09640e-04 DD step 11525999 load imb.: force 21.2% Step Time Lambda 11526000 230520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90910e+03 1.19261e+04 3.56812e+01 5.85819e+01 -9.15326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40018e+04 -1.50105e+04 -1.25615e+05 3.14305e+04 -9.41850e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 7.59444e+01 1.80628e-04 DD step 11526499 load imb.: force 18.8% Step Time Lambda 11526500 230530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05221e+03 1.20885e+04 2.61398e+01 5.22714e+01 -9.10183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42810e+04 -1.52516e+04 -1.25332e+05 3.16733e+04 -9.36585e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 -2.99639e+00 1.99453e-04 DD step 11526999 load imb.: force 21.3% Step Time Lambda 11527000 230540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10502e+03 1.20909e+04 1.86248e+01 7.62724e+01 -9.12691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43218e+04 -1.51605e+04 -1.25461e+05 3.18305e+04 -9.36301e+04 Temperature Pressure (bar) Constr. rmsd 3.04474e+02 -7.04516e+00 1.94376e-04 DD step 11527499 load imb.: force 21.6% Step Time Lambda 11527500 230550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23946e+03 1.21688e+04 3.35941e+01 5.44973e+01 -9.11098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46195e+04 -1.53108e+04 -1.25544e+05 3.10577e+04 -9.44860e+04 Temperature Pressure (bar) Constr. rmsd 2.97082e+02 1.03738e+01 2.00882e-04 DD step 11527999 load imb.: force 19.5% Step Time Lambda 11528000 230560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24868e+03 1.21787e+04 2.82871e+01 6.83022e+01 -9.10069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48055e+04 -1.53176e+04 -1.25606e+05 3.11869e+04 -9.44192e+04 Temperature Pressure (bar) Constr. rmsd 2.98318e+02 9.11917e+01 1.87078e-04 DD step 11528499 load imb.: force 26.5% Step Time Lambda 11528500 230570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09905e+03 1.22179e+04 3.56731e+01 6.20716e+01 -9.10975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48029e+04 -1.52798e+04 -1.25766e+05 3.12233e+04 -9.45422e+04 Temperature Pressure (bar) Constr. rmsd 2.98666e+02 -7.48768e+00 1.87745e-04 DD step 11528999 load imb.: force 20.5% Step Time Lambda 11529000 230580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21343e+03 1.23485e+04 4.30830e+01 6.39977e+01 -9.13943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53519e+04 -1.54269e+04 -1.26504e+05 3.15735e+04 -9.49305e+04 Temperature Pressure (bar) Constr. rmsd 3.02016e+02 -7.11548e+01 2.04592e-04 DD step 11529499 load imb.: force 19.5% Step Time Lambda 11529500 230590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22794e+03 1.19777e+04 1.50762e+01 5.48109e+01 -9.11416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39802e+04 -1.52371e+04 -1.25083e+05 3.12898e+04 -9.37936e+04 Temperature Pressure (bar) Constr. rmsd 2.99302e+02 -6.47231e+01 1.98563e-04 DD step 11529999 load imb.: force 18.5% Step Time Lambda 11530000 230600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07542e+03 1.20834e+04 2.43306e+01 9.29663e+01 -9.10267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49963e+04 -1.53070e+04 -1.26054e+05 3.07716e+04 -9.52824e+04 Temperature Pressure (bar) Constr. rmsd 2.94345e+02 -3.47810e+01 1.93212e-04 DD step 11530499 load imb.: force 23.2% Step Time Lambda 11530500 230610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11165e+03 1.23939e+04 2.04366e+01 6.75149e+01 -9.14653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58376e+04 -1.54461e+04 -1.27156e+05 3.16194e+04 -9.55362e+04 Temperature Pressure (bar) Constr. rmsd 3.02455e+02 -4.11282e+01 1.94378e-04 DD step 11530999 load imb.: force 20.0% Step Time Lambda 11531000 230620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94522e+03 1.21778e+04 3.65651e+01 4.37593e+01 -9.09950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49058e+04 -1.51949e+04 -1.25892e+05 3.21783e+04 -9.37140e+04 Temperature Pressure (bar) Constr. rmsd 3.07801e+02 -8.77846e+01 2.06831e-04 DD step 11531499 load imb.: force 25.1% Step Time Lambda 11531500 230630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16458e+03 1.21578e+04 2.19516e+01 7.04839e+01 -9.06206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48424e+04 -1.53672e+04 -1.25415e+05 3.17793e+04 -9.36362e+04 Temperature Pressure (bar) Constr. rmsd 3.03984e+02 -2.65739e+00 2.01810e-04 DD step 11531999 load imb.: force 26.0% Step Time Lambda 11532000 230640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17462e+03 1.24162e+04 2.57100e+01 7.73886e+01 -9.07715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60065e+04 -1.53548e+04 -1.26439e+05 3.15824e+04 -9.48565e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 3.57174e+01 1.90664e-04 DD step 11532499 load imb.: force 18.5% Step Time Lambda 11532500 230650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16986e+03 1.21424e+04 2.56531e+01 7.70292e+01 -9.15048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48493e+04 -1.51755e+04 -1.26115e+05 3.13654e+04 -9.47492e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 -6.14576e+01 1.98399e-04 DD step 11532999 load imb.: force 17.8% Step Time Lambda 11533000 230660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02365e+03 1.24528e+04 1.87646e+01 5.65052e+01 -9.07200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53054e+04 -1.53947e+04 -1.25868e+05 3.16080e+04 -9.42604e+04 Temperature Pressure (bar) Constr. rmsd 3.02346e+02 -1.09650e+02 2.06991e-04 DD step 11533499 load imb.: force 25.1% Step Time Lambda 11533500 230670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09253e+03 1.23339e+04 1.71815e+01 5.26287e+01 -9.08676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50187e+04 -1.52360e+04 -1.25626e+05 3.13986e+04 -9.42275e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 -4.21448e+00 1.92506e-04 DD step 11533999 load imb.: force 21.7% Step Time Lambda 11534000 230680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22734e+03 1.23762e+04 2.11283e+01 5.67369e+01 -9.07901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50655e+04 -1.53932e+04 -1.25567e+05 3.14141e+04 -9.41534e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 5.18508e+01 2.04869e-04 DD step 11534499 load imb.: force 18.5% Step Time Lambda 11534500 230690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17491e+03 1.23920e+04 3.14863e+01 9.89128e+01 -9.11883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52649e+04 -1.52973e+04 -1.26053e+05 3.16106e+04 -9.44425e+04 Temperature Pressure (bar) Constr. rmsd 3.02371e+02 3.25454e+01 2.09521e-04 DD step 11534999 load imb.: force 21.1% Step Time Lambda 11535000 230700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22478e+03 1.22187e+04 3.28993e+01 6.00872e+01 -9.09210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47243e+04 -1.52275e+04 -1.25336e+05 3.13310e+04 -9.40052e+04 Temperature Pressure (bar) Constr. rmsd 2.99697e+02 -3.87874e+01 1.87816e-04 DD step 11535499 load imb.: force 18.3% Step Time Lambda 11535500 230710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08630e+03 1.22482e+04 3.63039e+01 4.63497e+01 -9.07854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49716e+04 -1.53244e+04 -1.25664e+05 3.21679e+04 -9.34964e+04 Temperature Pressure (bar) Constr. rmsd 3.07702e+02 -5.98785e+00 2.03629e-04 DD step 11535999 load imb.: force 18.1% Step Time Lambda 11536000 230720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21256e+03 1.23546e+04 3.12574e+01 5.66503e+01 -9.10284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48055e+04 -1.53042e+04 -1.25483e+05 3.15719e+04 -9.39112e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 -4.93501e+01 2.05953e-04 DD step 11536499 load imb.: force 20.6% Step Time Lambda 11536500 230730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80603e+03 1.20822e+04 2.30010e+01 4.75074e+01 -9.11116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39250e+04 -1.49063e+04 -1.24984e+05 3.15106e+04 -9.34736e+04 Temperature Pressure (bar) Constr. rmsd 3.01414e+02 3.69293e+01 1.90934e-04 DD step 11536999 load imb.: force 19.6% Step Time Lambda 11537000 230740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25619e+03 1.22458e+04 3.44802e+01 4.33136e+01 -9.12585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42668e+04 -1.53482e+04 -1.25294e+05 3.15255e+04 -9.37682e+04 Temperature Pressure (bar) Constr. rmsd 3.01557e+02 -5.02032e+01 1.87407e-04 DD step 11537499 load imb.: force 18.6% Step Time Lambda 11537500 230750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33150e+03 1.22832e+04 1.70431e+01 5.73207e+01 -9.15263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54147e+04 -1.53485e+04 -1.26600e+05 3.13348e+04 -9.52655e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 -5.17621e+00 1.96193e-04 DD step 11537999 load imb.: force 21.8% Step Time Lambda 11538000 230760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03561e+03 1.22214e+04 2.13569e+01 7.92927e+01 -9.11752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41460e+04 -1.51823e+04 -1.25146e+05 3.11125e+04 -9.40333e+04 Temperature Pressure (bar) Constr. rmsd 2.97606e+02 -6.82587e+01 1.95398e-04 DD step 11538499 load imb.: force 22.5% Step Time Lambda 11538500 230770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23105e+03 1.22432e+04 2.82596e+01 5.42325e+01 -9.15181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47381e+04 -1.53975e+04 -1.26097e+05 3.17228e+04 -9.43741e+04 Temperature Pressure (bar) Constr. rmsd 3.03444e+02 -1.68006e+01 1.84082e-04 DD step 11538999 load imb.: force 18.5% Step Time Lambda 11539000 230780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19416e+03 1.21931e+04 2.55867e+01 5.68366e+01 -9.08824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52605e+04 -1.52684e+04 -1.25942e+05 3.14857e+04 -9.44558e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 1.04695e+02 1.94858e-04 DD step 11539499 load imb.: force 17.2% Step Time Lambda 11539500 230790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85126e+03 1.22365e+04 3.74467e+01 6.55017e+01 -9.13292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52468e+04 -1.51928e+04 -1.26578e+05 3.10617e+04 -9.55163e+04 Temperature Pressure (bar) Constr. rmsd 2.97120e+02 1.25279e+02 1.96572e-04 DD step 11539999 load imb.: force 20.3% Step Time Lambda 11540000 230800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21615e+03 1.22270e+04 2.31361e+01 6.02039e+01 -9.10358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44390e+04 -1.51675e+04 -1.25116e+05 3.14547e+04 -9.36610e+04 Temperature Pressure (bar) Constr. rmsd 3.00880e+02 -4.89941e+01 1.86952e-04 DD step 11540499 load imb.: force 21.1% Step Time Lambda 11540500 230810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19755e+03 1.24578e+04 2.52629e+01 5.96830e+01 -9.15249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49191e+04 -1.54949e+04 -1.26199e+05 3.18634e+04 -9.43352e+04 Temperature Pressure (bar) Constr. rmsd 3.04789e+02 -1.29953e+02 1.99152e-04 DD step 11540999 load imb.: force 17.9% Step Time Lambda 11541000 230820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06548e+03 1.21750e+04 2.70517e+01 8.41468e+01 -9.08090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43812e+04 -1.52081e+04 -1.25047e+05 3.13584e+04 -9.36883e+04 Temperature Pressure (bar) Constr. rmsd 2.99958e+02 -2.76525e+00 1.97523e-04 DD step 11541499 load imb.: force 18.8% Step Time Lambda 11541500 230830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17469e+03 1.22395e+04 3.93178e+01 6.44361e+01 -9.10155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53004e+04 -1.52600e+04 -1.26058e+05 3.17986e+04 -9.42594e+04 Temperature Pressure (bar) Constr. rmsd 3.04170e+02 4.03279e+01 1.98838e-04 DD step 11541999 load imb.: force 20.3% Step Time Lambda 11542000 230840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12822e+03 1.20419e+04 2.68166e+01 7.38032e+01 -9.05114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49474e+04 -1.52921e+04 -1.25480e+05 3.17310e+04 -9.37493e+04 Temperature Pressure (bar) Constr. rmsd 3.03522e+02 6.88704e+01 1.98293e-04 DD step 11542499 load imb.: force 20.3% Step Time Lambda 11542500 230850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12674e+03 1.19300e+04 3.55752e+01 5.38447e+01 -9.12203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46735e+04 -1.52484e+04 -1.25996e+05 3.12964e+04 -9.46997e+04 Temperature Pressure (bar) Constr. rmsd 2.99365e+02 -7.39919e+01 1.96069e-04 DD step 11542999 load imb.: force 20.0% Step Time Lambda 11543000 230860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07624e+03 1.23794e+04 2.50402e+01 6.80464e+01 -9.12494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54633e+04 -1.53060e+04 -1.26470e+05 3.13626e+04 -9.51074e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 -4.80737e+00 1.98429e-04 DD step 11543499 load imb.: force 19.3% Step Time Lambda 11543500 230870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08064e+03 1.23094e+04 3.14092e+01 6.74375e+01 -9.10286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55321e+04 -1.52797e+04 -1.26352e+05 3.09706e+04 -9.53810e+04 Temperature Pressure (bar) Constr. rmsd 2.96249e+02 -1.69372e+01 1.90655e-04 DD step 11543999 load imb.: force 18.7% Step Time Lambda 11544000 230880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01146e+03 1.22572e+04 3.26454e+01 5.68749e+01 -9.15962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44042e+04 -1.51535e+04 -1.25796e+05 3.09665e+04 -9.48292e+04 Temperature Pressure (bar) Constr. rmsd 2.96209e+02 3.71849e+01 2.00149e-04 DD step 11544499 load imb.: force 21.0% Step Time Lambda 11544500 230890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34204e+03 1.21440e+04 3.26458e+01 7.66105e+01 -9.15003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43422e+04 -1.52863e+04 -1.25533e+05 3.14557e+04 -9.40777e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 -7.10773e+01 1.97343e-04 DD step 11544999 load imb.: force 20.3% Step Time Lambda 11545000 230900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05891e+03 1.25122e+04 2.55722e+01 6.49597e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46296e+04 -1.54895e+04 -1.25725e+05 3.17585e+04 -9.39661e+04 Temperature Pressure (bar) Constr. rmsd 3.03785e+02 5.49233e+01 1.98821e-04 DD step 11545499 load imb.: force 17.7% Step Time Lambda 11545500 230910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95667e+03 1.21355e+04 2.36860e+01 4.87506e+01 -9.05794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48343e+04 -1.51110e+04 -1.25360e+05 3.14393e+04 -9.39207e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 3.45793e+01 2.04963e-04 DD step 11545999 load imb.: force 20.4% Step Time Lambda 11546000 230920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21259e+03 1.22112e+04 2.44489e+01 6.68578e+01 -9.13608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51012e+04 -1.53397e+04 -1.26287e+05 3.08857e+04 -9.54009e+04 Temperature Pressure (bar) Constr. rmsd 2.95437e+02 7.28393e+01 1.99251e-04 DD step 11546499 load imb.: force 20.0% Step Time Lambda 11546500 230930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26535e+03 1.21095e+04 2.02843e+01 5.45440e+01 -9.15301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44860e+04 -1.52793e+04 -1.25846e+05 3.11640e+04 -9.46817e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 -1.41645e+01 1.98188e-04 DD step 11546999 load imb.: force 20.6% Step Time Lambda 11547000 230940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04836e+03 1.22443e+04 2.27323e+01 4.82159e+01 -9.07754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47841e+04 -1.52374e+04 -1.25433e+05 3.11444e+04 -9.42888e+04 Temperature Pressure (bar) Constr. rmsd 2.97911e+02 -9.42864e+01 2.04854e-04 DD step 11547499 load imb.: force 23.3% Step Time Lambda 11547500 230950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09758e+03 1.23322e+04 2.91007e+01 3.71722e+01 -9.14379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49529e+04 -1.53369e+04 -1.26232e+05 3.11332e+04 -9.50986e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 -3.42893e+01 1.92976e-04 DD step 11547999 load imb.: force 20.9% Step Time Lambda 11548000 230960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03902e+03 1.22623e+04 1.90508e+01 6.60867e+01 -9.15665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47746e+04 -1.52487e+04 -1.26203e+05 3.09696e+04 -9.52338e+04 Temperature Pressure (bar) Constr. rmsd 2.96239e+02 1.08746e+01 2.02505e-04 DD step 11548499 load imb.: force 22.5% Step Time Lambda 11548500 230970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89127e+03 1.21549e+04 2.79336e+01 7.62989e+01 -9.13300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44923e+04 -1.52417e+04 -1.25914e+05 3.15926e+04 -9.43211e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 9.97806e+01 1.89724e-04 DD step 11548999 load imb.: force 22.3% Step Time Lambda 11549000 230980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03684e+03 1.22273e+04 3.06330e+01 4.37187e+01 -9.17811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46372e+04 -1.52682e+04 -1.26348e+05 3.12750e+04 -9.50730e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 2.96553e+01 1.92679e-04 DD step 11549499 load imb.: force 18.7% Step Time Lambda 11549500 230990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93702e+03 1.20921e+04 1.62661e+01 4.14695e+01 -9.10997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42349e+04 -1.51464e+04 -1.25394e+05 3.16306e+04 -9.37635e+04 Temperature Pressure (bar) Constr. rmsd 3.02562e+02 -4.76403e+01 2.13154e-04 DD step 11549999 load imb.: force 22.3% Step Time Lambda 11550000 231000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10113e+03 1.21292e+04 3.21089e+01 5.61159e+01 -9.15892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44711e+04 -1.51534e+04 -1.25895e+05 3.07150e+04 -9.51802e+04 Temperature Pressure (bar) Constr. rmsd 2.93804e+02 -4.93879e+01 1.98759e-04 DD step 11550499 load imb.: force 18.9% Step Time Lambda 11550500 231010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10673e+03 1.21103e+04 3.10250e+01 6.18912e+01 -9.10553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47643e+04 -1.51953e+04 -1.25705e+05 3.13433e+04 -9.43617e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 1.93268e+01 2.08500e-04 DD step 11550999 load imb.: force 19.9% Step Time Lambda 11551000 231020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29090e+03 1.22719e+04 2.78051e+01 4.40487e+01 -9.11186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48317e+04 -1.54043e+04 -1.25720e+05 3.13241e+04 -9.43959e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 7.15785e+01 1.96994e-04 DD step 11551499 load imb.: force 18.3% Step Time Lambda 11551500 231030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24178e+03 1.21175e+04 1.50576e+01 5.68018e+01 -9.12426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51140e+04 -1.54079e+04 -1.26333e+05 3.11635e+04 -9.51700e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 -2.17983e+01 1.93536e-04 DD step 11551999 load imb.: force 16.9% Step Time Lambda 11552000 231040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06258e+03 1.21454e+04 2.47161e+01 7.28998e+01 -9.10335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45561e+04 -1.51931e+04 -1.25477e+05 3.16552e+04 -9.38219e+04 Temperature Pressure (bar) Constr. rmsd 3.02797e+02 1.35519e+00 1.97593e-04 DD step 11552499 load imb.: force 19.4% Step Time Lambda 11552500 231050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96578e+03 1.20889e+04 2.19588e+01 6.70937e+01 -9.07691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51316e+04 -1.52165e+04 -1.25974e+05 3.12074e+04 -9.47662e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 -6.20471e+01 1.93532e-04 DD step 11552999 load imb.: force 16.9% Step Time Lambda 11553000 231060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18537e+03 1.19734e+04 2.03635e+01 5.49280e+01 -9.15160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48592e+04 -1.51842e+04 -1.26325e+05 3.15175e+04 -9.48078e+04 Temperature Pressure (bar) Constr. rmsd 3.01480e+02 9.07778e+01 2.00643e-04 DD step 11553499 load imb.: force 18.8% Step Time Lambda 11553500 231070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03503e+03 1.23445e+04 1.55457e+01 6.35583e+01 -9.08035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46451e+04 -1.53119e+04 -1.25302e+05 3.13177e+04 -9.39840e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 2.00901e+01 1.97184e-04 DD step 11553999 load imb.: force 18.9% Step Time Lambda 11554000 231080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91676e+03 1.20516e+04 1.79422e+01 8.85902e+01 -9.09892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48140e+04 -1.52649e+04 -1.25993e+05 3.12040e+04 -9.47891e+04 Temperature Pressure (bar) Constr. rmsd 2.98482e+02 -4.41804e+01 1.89984e-04 DD step 11554499 load imb.: force 23.9% Step Time Lambda 11554500 231090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12611e+03 1.23352e+04 3.13429e+01 6.19940e+01 -9.14140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52404e+04 -1.52917e+04 -1.26392e+05 3.18257e+04 -9.45658e+04 Temperature Pressure (bar) Constr. rmsd 3.04428e+02 4.10231e+01 1.97424e-04 DD step 11554999 load imb.: force 21.4% Step Time Lambda 11555000 231100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02571e+03 1.23827e+04 2.11862e+01 5.41291e+01 -9.14341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55998e+04 -1.52693e+04 -1.26820e+05 3.11539e+04 -9.56656e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 9.91388e+01 1.91085e-04 DD step 11555499 load imb.: force 20.1% Step Time Lambda 11555500 231110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97082e+03 1.23280e+04 4.13813e+01 5.26717e+01 -9.15685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45313e+04 -1.52602e+04 -1.25967e+05 3.11918e+04 -9.47753e+04 Temperature Pressure (bar) Constr. rmsd 2.98365e+02 -1.19196e+02 1.95156e-04 DD step 11555999 load imb.: force 23.6% Step Time Lambda 11556000 231120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09250e+03 1.16844e+04 2.32813e+01 6.08079e+01 -9.17436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45313e+04 -1.50565e+04 -1.26470e+05 3.12871e+04 -9.51833e+04 Temperature Pressure (bar) Constr. rmsd 2.99276e+02 -3.83955e+01 1.87184e-04 DD step 11556499 load imb.: force 19.6% Step Time Lambda 11556500 231130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05827e+03 1.22487e+04 3.72379e+01 4.36588e+01 -9.08959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51336e+04 -1.51728e+04 -1.25814e+05 3.15257e+04 -9.42886e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 1.11914e+02 2.09024e-04 DD step 11556999 load imb.: force 20.3% Step Time Lambda 11557000 231140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97443e+03 1.21520e+04 1.89708e+01 6.97997e+01 -9.06168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48524e+04 -1.52322e+04 -1.25486e+05 3.21337e+04 -9.33525e+04 Temperature Pressure (bar) Constr. rmsd 3.07374e+02 -3.87435e+01 2.08446e-04 DD step 11557499 load imb.: force 18.0% Step Time Lambda 11557500 231150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16128e+03 1.21140e+04 3.45644e+01 5.50324e+01 -9.15303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48492e+04 -1.52018e+04 -1.26216e+05 3.13718e+04 -9.48446e+04 Temperature Pressure (bar) Constr. rmsd 3.00086e+02 4.37788e+01 1.95337e-04 DD step 11557999 load imb.: force 17.8% Step Time Lambda 11558000 231160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17772e+03 1.21659e+04 3.79500e+01 5.50090e+01 -9.14564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43439e+04 -1.52100e+04 -1.25574e+05 3.13122e+04 -9.42616e+04 Temperature Pressure (bar) Constr. rmsd 2.99517e+02 -2.82860e+01 1.94215e-04 DD step 11558499 load imb.: force 20.5% Step Time Lambda 11558500 231170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95831e+03 1.22304e+04 2.30049e+01 7.43192e+01 -9.12200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52562e+04 -1.52632e+04 -1.26453e+05 3.14463e+04 -9.50072e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 2.79568e+01 1.90341e-04 DD step 11558999 load imb.: force 17.3% Step Time Lambda 11559000 231180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80119e+03 1.22283e+04 2.46334e+01 4.43476e+01 -9.09581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47189e+04 -1.51507e+04 -1.25729e+05 3.10584e+04 -9.46708e+04 Temperature Pressure (bar) Constr. rmsd 2.97089e+02 -4.07389e+01 2.09062e-04 DD step 11559499 load imb.: force 20.0% Step Time Lambda 11559500 231190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17925e+03 1.22723e+04 1.76232e+01 6.45265e+01 -9.16409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52241e+04 -1.53541e+04 -1.26685e+05 3.15027e+04 -9.51827e+04 Temperature Pressure (bar) Constr. rmsd 3.01339e+02 -7.58437e+01 2.02438e-04 DD step 11559999 load imb.: force 21.4% Step Time Lambda 11560000 231200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09898e+03 1.23001e+04 4.57650e+01 7.21407e+01 -9.16419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48051e+04 -1.53221e+04 -1.26252e+05 3.20489e+04 -9.42032e+04 Temperature Pressure (bar) Constr. rmsd 3.06564e+02 -1.53853e+01 2.14145e-04 DD step 11560499 load imb.: force 20.2% Step Time Lambda 11560500 231210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98757e+03 1.23086e+04 2.91268e+01 6.18962e+01 -9.11522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47960e+04 -1.52751e+04 -1.25836e+05 3.15876e+04 -9.42485e+04 Temperature Pressure (bar) Constr. rmsd 3.02151e+02 -1.46261e+01 1.92922e-04 DD step 11560999 load imb.: force 19.8% Step Time Lambda 11561000 231220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05500e+03 1.19948e+04 1.69039e+01 6.00692e+01 -9.11969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41893e+04 -1.51401e+04 -1.25400e+05 3.16141e+04 -9.37855e+04 Temperature Pressure (bar) Constr. rmsd 3.02404e+02 -9.88430e+01 1.95711e-04 DD step 11561499 load imb.: force 19.3% Step Time Lambda 11561500 231230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10634e+03 1.23291e+04 2.34058e+01 6.07655e+01 -9.08885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53194e+04 -1.53360e+04 -1.26024e+05 3.08270e+04 -9.51974e+04 Temperature Pressure (bar) Constr. rmsd 2.94875e+02 -1.20628e+01 2.05502e-04 DD step 11561999 load imb.: force 23.6% Step Time Lambda 11562000 231240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26360e+03 1.23085e+04 2.68641e+01 6.35677e+01 -9.15623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48808e+04 -1.53095e+04 -1.26090e+05 3.16026e+04 -9.44875e+04 Temperature Pressure (bar) Constr. rmsd 3.02294e+02 6.82948e+01 2.02676e-04 DD step 11562499 load imb.: force 18.8% Step Time Lambda 11562500 231250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21998e+03 1.22427e+04 2.82853e+01 6.53840e+01 -9.11604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47516e+04 -1.52907e+04 -1.25646e+05 3.12281e+04 -9.44183e+04 Temperature Pressure (bar) Constr. rmsd 2.98712e+02 3.08161e+01 1.98962e-04 DD step 11562999 load imb.: force 19.3% Step Time Lambda 11563000 231260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23960e+03 1.22776e+04 4.87632e+01 4.86697e+01 -9.13242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48947e+04 -1.52559e+04 -1.25860e+05 3.13340e+04 -9.45262e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -6.67934e+01 2.10988e-04 DD step 11563499 load imb.: force 22.6% Step Time Lambda 11563500 231270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13082e+03 1.22789e+04 2.23382e+01 4.88807e+01 -9.08381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50600e+04 -1.53363e+04 -1.25753e+05 3.12671e+04 -9.44862e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 -5.57238e+01 1.90089e-04 DD step 11563999 load imb.: force 21.3% Step Time Lambda 11564000 231280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99224e+03 1.23717e+04 3.68474e+01 6.14511e+01 -9.11107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46635e+04 -1.52209e+04 -1.25533e+05 3.15564e+04 -9.39764e+04 Temperature Pressure (bar) Constr. rmsd 3.01853e+02 -3.22398e+00 1.94627e-04 DD step 11564499 load imb.: force 18.5% Step Time Lambda 11564500 231290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02463e+03 1.21921e+04 5.06253e+01 8.20574e+01 -9.09249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45159e+04 -1.53094e+04 -1.25401e+05 3.16701e+04 -9.37307e+04 Temperature Pressure (bar) Constr. rmsd 3.02940e+02 1.10518e+01 2.02346e-04 DD step 11564999 load imb.: force 18.0% Step Time Lambda 11565000 231300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02717e+03 1.23926e+04 3.43070e+01 4.83865e+01 -9.12372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57085e+04 -1.54013e+04 -1.26845e+05 3.14847e+04 -9.53599e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 8.94994e+01 2.07061e-04 DD step 11565499 load imb.: force 18.7% Step Time Lambda 11565500 231310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24401e+03 1.21226e+04 3.63875e+01 9.94920e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46057e+04 -1.51329e+04 -1.25341e+05 3.13893e+04 -9.39521e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 1.05025e+02 1.92382e-04 DD step 11565999 load imb.: force 16.8% Step Time Lambda 11566000 231320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07732e+03 1.22088e+04 2.28609e+01 4.34536e+01 -9.10525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49334e+04 -1.52568e+04 -1.25890e+05 3.14801e+04 -9.44101e+04 Temperature Pressure (bar) Constr. rmsd 3.01123e+02 -3.91762e+01 2.10594e-04 DD step 11566499 load imb.: force 17.4% Step Time Lambda 11566500 231330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94767e+03 1.21246e+04 1.77536e+01 5.19006e+01 -9.03294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52241e+04 -1.53394e+04 -1.25751e+05 3.13883e+04 -9.43626e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 1.16855e+01 1.93678e-04 DD step 11566999 load imb.: force 18.6% Step Time Lambda 11567000 231340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26581e+03 1.22889e+04 2.34321e+01 6.33978e+01 -9.09374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.54360e+04 -1.25494e+05 3.16718e+04 -9.38218e+04 Temperature Pressure (bar) Constr. rmsd 3.02957e+02 1.79415e+01 1.92535e-04 DD step 11567499 load imb.: force 18.8% Step Time Lambda 11567500 231350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31852e+03 1.21829e+04 3.61289e+01 7.11022e+01 -9.13554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47392e+04 -1.53973e+04 -1.25883e+05 3.12893e+04 -9.45939e+04 Temperature Pressure (bar) Constr. rmsd 2.99297e+02 3.42612e+01 1.99101e-04 DD step 11567999 load imb.: force 20.1% Step Time Lambda 11568000 231360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00803e+03 1.24168e+04 2.27016e+01 4.86742e+01 -9.13510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51736e+04 -1.53827e+04 -1.26411e+05 3.10194e+04 -9.53916e+04 Temperature Pressure (bar) Constr. rmsd 2.96716e+02 -7.51744e+01 1.94820e-04 DD step 11568499 load imb.: force 16.8% Step Time Lambda 11568500 231370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09596e+03 1.23631e+04 4.15954e+01 7.87057e+01 -9.19584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51456e+04 -1.52165e+04 -1.26741e+05 3.15643e+04 -9.51770e+04 Temperature Pressure (bar) Constr. rmsd 3.01928e+02 -7.09905e+01 2.00178e-04 DD step 11568999 load imb.: force 20.7% Step Time Lambda 11569000 231380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06996e+03 1.22054e+04 3.30762e+01 6.78209e+01 -9.13741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43888e+04 -1.50966e+04 -1.25483e+05 3.14893e+04 -9.39940e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 -1.91532e+01 2.02287e-04 DD step 11569499 load imb.: force 20.6% Step Time Lambda 11569500 231390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17484e+03 1.20206e+04 3.03042e+01 4.41179e+01 -9.08806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46895e+04 -1.53596e+04 -1.25660e+05 3.11290e+04 -9.45308e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 3.14637e+00 1.89725e-04 DD step 11569999 load imb.: force 18.8% Step Time Lambda 11570000 231400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98090e+03 1.19749e+04 3.45615e+01 5.84385e+01 -9.16917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39886e+04 -1.50828e+04 -1.25714e+05 3.18893e+04 -9.38251e+04 Temperature Pressure (bar) Constr. rmsd 3.05036e+02 -4.84702e+01 2.01661e-04 DD step 11570499 load imb.: force 18.4% Step Time Lambda 11570500 231410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14597e+03 1.20348e+04 3.03860e+01 6.29673e+01 -9.15254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42885e+04 -1.52829e+04 -1.25823e+05 3.14540e+04 -9.43687e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 4.96334e+01 1.92383e-04 DD step 11570999 load imb.: force 20.9% Step Time Lambda 11571000 231420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24863e+03 1.22227e+04 2.30194e+01 6.87693e+01 -9.15379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46573e+04 -1.53276e+04 -1.25960e+05 3.19214e+04 -9.40383e+04 Temperature Pressure (bar) Constr. rmsd 3.05344e+02 -5.48484e+00 2.02098e-04 DD step 11571499 load imb.: force 19.3% Step Time Lambda 11571500 231430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11786e+03 1.23627e+04 2.15996e+01 7.06634e+01 -9.16726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56755e+04 -1.54712e+04 -1.27246e+05 3.11190e+04 -9.61275e+04 Temperature Pressure (bar) Constr. rmsd 2.97668e+02 7.67906e+01 1.92098e-04 DD step 11571999 load imb.: force 17.2% Step Time Lambda 11572000 231440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01571e+03 1.22036e+04 2.81614e+01 4.22344e+01 -9.11465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46603e+04 -1.50909e+04 -1.25608e+05 3.16054e+04 -9.40026e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 4.37645e+01 2.00454e-04 DD step 11572499 load imb.: force 18.9% Step Time Lambda 11572500 231450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15463e+03 1.20141e+04 2.73740e+01 7.45544e+01 -9.16164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41679e+04 -1.53315e+04 -1.25845e+05 3.12822e+04 -9.45630e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 -2.05798e+01 1.93005e-04 DD step 11572999 load imb.: force 15.8% Step Time Lambda 11573000 231460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94033e+03 1.21258e+04 2.73952e+01 7.75146e+01 -9.11884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47404e+04 -1.51333e+04 -1.25891e+05 3.11159e+04 -9.47752e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 -9.57529e+01 1.88103e-04 DD step 11573499 load imb.: force 18.4% Step Time Lambda 11573500 231470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99310e+03 1.19993e+04 3.17930e+01 5.12794e+01 -9.08689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50383e+04 -1.51650e+04 -1.25997e+05 3.12019e+04 -9.47948e+04 Temperature Pressure (bar) Constr. rmsd 2.98461e+02 1.62364e+01 1.96634e-04 DD step 11573999 load imb.: force 20.3% Step Time Lambda 11574000 231480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24157e+03 1.24987e+04 2.33209e+01 5.97934e+01 -9.11175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52688e+04 -1.54534e+04 -1.26016e+05 3.16573e+04 -9.43591e+04 Temperature Pressure (bar) Constr. rmsd 3.02817e+02 3.54132e+01 1.92498e-04 DD step 11574499 load imb.: force 19.6% Step Time Lambda 11574500 231490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06592e+03 1.21321e+04 3.35462e+01 7.19323e+01 -9.10795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47440e+04 -1.53199e+04 -1.25840e+05 3.14495e+04 -9.43904e+04 Temperature Pressure (bar) Constr. rmsd 3.00830e+02 -2.14067e+01 2.03045e-04 DD step 11574999 load imb.: force 19.5% Step Time Lambda 11575000 231500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11147e+03 1.20455e+04 1.90147e+01 6.63810e+01 -9.12349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48393e+04 -1.52216e+04 -1.26053e+05 3.15067e+04 -9.45467e+04 Temperature Pressure (bar) Constr. rmsd 3.01377e+02 -9.46742e+01 1.89169e-04 DD step 11575499 load imb.: force 19.4% Step Time Lambda 11575500 231510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04152e+03 1.22039e+04 1.90877e+01 5.75693e+01 -9.11138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50566e+04 -1.53659e+04 -1.26214e+05 3.15998e+04 -9.46144e+04 Temperature Pressure (bar) Constr. rmsd 3.02267e+02 -2.80305e+01 1.91956e-04 DD step 11575999 load imb.: force 18.5% Step Time Lambda 11576000 231520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99321e+03 1.21233e+04 2.80062e+01 6.39647e+01 -9.13010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45986e+04 -1.52454e+04 -1.25937e+05 3.15832e+04 -9.43533e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 4.70267e+01 2.06133e-04 DD step 11576499 load imb.: force 21.0% Step Time Lambda 11576500 231530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05680e+03 1.23204e+04 3.42685e+01 6.18043e+01 -9.14973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50717e+04 -1.53425e+04 -1.26438e+05 3.15806e+04 -9.48577e+04 Temperature Pressure (bar) Constr. rmsd 3.02084e+02 2.46188e+01 1.97752e-04 DD step 11576999 load imb.: force 18.1% Step Time Lambda 11577000 231540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09661e+03 1.21042e+04 3.01359e+01 7.73249e+01 -9.12446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44828e+04 -1.51271e+04 -1.25546e+05 3.13545e+04 -9.41917e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 7.17292e+01 1.91828e-04 DD step 11577499 load imb.: force 18.6% Step Time Lambda 11577500 231550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20404e+03 1.21471e+04 2.79202e+01 5.48115e+01 -9.16188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46154e+04 -1.52728e+04 -1.26073e+05 3.10730e+04 -9.50001e+04 Temperature Pressure (bar) Constr. rmsd 2.97229e+02 1.41603e+00 1.88403e-04 DD step 11577999 load imb.: force 19.7% Step Time Lambda 11578000 231560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95822e+03 1.22599e+04 2.83252e+01 6.45021e+01 -9.09495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48556e+04 -1.53113e+04 -1.25806e+05 3.12907e+04 -9.45148e+04 Temperature Pressure (bar) Constr. rmsd 2.99311e+02 -2.80750e+01 2.04378e-04 DD step 11578499 load imb.: force 17.8% Step Time Lambda 11578500 231570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82052e+03 1.24839e+04 3.62175e+01 5.44065e+01 -9.14965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50605e+04 -1.52760e+04 -1.26438e+05 3.10418e+04 -9.53962e+04 Temperature Pressure (bar) Constr. rmsd 2.96930e+02 -3.03796e+01 1.77392e-04 DD step 11578999 load imb.: force 20.1% Step Time Lambda 11579000 231580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09673e+03 1.23815e+04 1.68815e+01 7.50503e+01 -9.12550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50951e+04 -1.52376e+04 -1.26017e+05 3.16416e+04 -9.43758e+04 Temperature Pressure (bar) Constr. rmsd 3.02667e+02 5.53585e+01 2.01865e-04 DD step 11579499 load imb.: force 17.9% Step Time Lambda 11579500 231590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16726e+03 1.21934e+04 1.33523e+01 8.38192e+01 -9.07953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49034e+04 -1.51750e+04 -1.25416e+05 3.18035e+04 -9.36124e+04 Temperature Pressure (bar) Constr. rmsd 3.04216e+02 2.11748e+01 1.99257e-04 DD step 11579999 load imb.: force 18.4% Step Time Lambda 11580000 231600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23349e+03 1.19865e+04 1.97446e+01 5.38137e+01 -9.13292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41488e+04 -1.51456e+04 -1.25330e+05 3.20631e+04 -9.32671e+04 Temperature Pressure (bar) Constr. rmsd 3.06699e+02 -4.25869e+01 1.99347e-04 DD step 11580499 load imb.: force 17.2% Step Time Lambda 11580500 231610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23393e+03 1.22348e+04 3.08405e+01 5.42020e+01 -9.18685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50084e+04 -1.54190e+04 -1.26742e+05 3.09959e+04 -9.57461e+04 Temperature Pressure (bar) Constr. rmsd 2.96491e+02 -5.48575e+01 2.02258e-04 DD step 11580999 load imb.: force 20.5% Step Time Lambda 11581000 231620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16977e+03 1.22739e+04 3.72619e+01 5.25867e+01 -9.14998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47187e+04 -1.53150e+04 -1.26000e+05 3.10567e+04 -9.49432e+04 Temperature Pressure (bar) Constr. rmsd 2.97073e+02 6.40828e+00 1.97077e-04 DD step 11581499 load imb.: force 18.8% Step Time Lambda 11581500 231630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22708e+03 1.21835e+04 2.65751e+01 4.42221e+01 -9.12591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48227e+04 -1.53440e+04 -1.25944e+05 3.16570e+04 -9.42873e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 1.92520e+01 2.02607e-04 DD step 11581999 load imb.: force 19.1% Step Time Lambda 11582000 231640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11558e+03 1.22145e+04 3.70378e+01 5.69068e+01 -9.12066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50419e+04 -1.52984e+04 -1.26123e+05 3.11367e+04 -9.49861e+04 Temperature Pressure (bar) Constr. rmsd 2.97838e+02 -3.00536e+01 1.89415e-04 DD step 11582499 load imb.: force 21.7% Step Time Lambda 11582500 231650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03042e+03 1.22982e+04 2.69587e+01 6.73569e+01 -9.18998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46289e+04 -1.52472e+04 -1.26353e+05 3.12412e+04 -9.51118e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 -8.67601e+01 1.93770e-04 DD step 11582999 load imb.: force 17.1% Step Time Lambda 11583000 231660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31531e+03 1.22425e+04 2.12435e+01 5.31284e+01 -9.19455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51873e+04 -1.54735e+04 -1.26974e+05 3.11448e+04 -9.58293e+04 Temperature Pressure (bar) Constr. rmsd 2.97915e+02 3.64078e+01 2.06988e-04 DD step 11583499 load imb.: force 16.5% Step Time Lambda 11583500 231670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20171e+03 1.21344e+04 3.36549e+01 5.87485e+01 -9.13480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43638e+04 -1.51375e+04 -1.25421e+05 3.14593e+04 -9.39614e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 9.29048e+01 2.00862e-04 DD step 11583999 load imb.: force 17.8% Step Time Lambda 11584000 231680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22225e+03 1.19253e+04 3.84648e+01 4.92534e+01 -9.12462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44923e+04 -1.51876e+04 -1.25691e+05 3.11613e+04 -9.45295e+04 Temperature Pressure (bar) Constr. rmsd 2.98073e+02 -1.93948e+01 1.96308e-04 DD step 11584499 load imb.: force 20.2% Step Time Lambda 11584500 231690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03139e+03 1.20980e+04 1.19188e+01 6.21831e+01 -9.11962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47477e+04 -1.51589e+04 -1.25899e+05 3.09972e+04 -9.49021e+04 Temperature Pressure (bar) Constr. rmsd 2.96503e+02 1.05720e+01 1.88151e-04 DD step 11584999 load imb.: force 18.0% Step Time Lambda 11585000 231700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86362e+03 1.21403e+04 1.27439e+01 7.54789e+01 -9.10449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43128e+04 -1.50681e+04 -1.25334e+05 3.14273e+04 -9.39065e+04 Temperature Pressure (bar) Constr. rmsd 3.00617e+02 4.89976e+01 1.93531e-04 DD step 11585499 load imb.: force 19.5% Step Time Lambda 11585500 231710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13258e+03 1.22249e+04 2.84914e+01 6.33593e+01 -9.13092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47116e+04 -1.52436e+04 -1.25815e+05 3.11367e+04 -9.46783e+04 Temperature Pressure (bar) Constr. rmsd 2.97838e+02 -2.97651e+01 1.94371e-04 DD step 11585999 load imb.: force 20.4% Step Time Lambda 11586000 231720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18554e+03 1.20940e+04 3.44118e+01 5.39305e+01 -9.13944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49674e+04 -1.53986e+04 -1.26393e+05 3.17955e+04 -9.45970e+04 Temperature Pressure (bar) Constr. rmsd 3.04140e+02 2.52258e+01 1.95851e-04 DD step 11586499 load imb.: force 22.3% Step Time Lambda 11586500 231730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05800e+03 1.23284e+04 2.25470e+01 6.52775e+01 -9.15098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43465e+04 -1.53119e+04 -1.25694e+05 3.15381e+04 -9.41559e+04 Temperature Pressure (bar) Constr. rmsd 3.01677e+02 -6.54691e+01 1.99078e-04 DD step 11586999 load imb.: force 17.7% Step Time Lambda 11587000 231740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95036e+03 1.22488e+04 3.64236e+01 7.79288e+01 -9.10360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45493e+04 -1.52202e+04 -1.25492e+05 3.12781e+04 -9.42138e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 -5.13574e+01 1.90617e-04 DD step 11587499 load imb.: force 18.6% Step Time Lambda 11587500 231750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93143e+03 1.22837e+04 2.51718e+01 6.83594e+01 -9.09086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44521e+04 -1.52418e+04 -1.25294e+05 3.17188e+04 -9.35749e+04 Temperature Pressure (bar) Constr. rmsd 3.03406e+02 -8.24017e+01 1.90125e-04 DD step 11587999 load imb.: force 17.7% Step Time Lambda 11588000 231760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16417e+03 1.24839e+04 3.75265e+01 5.42475e+01 -9.08146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53421e+04 -1.54962e+04 -1.25913e+05 3.12392e+04 -9.46738e+04 Temperature Pressure (bar) Constr. rmsd 2.98818e+02 -1.22852e+01 1.96245e-04 DD step 11588499 load imb.: force 16.3% Step Time Lambda 11588500 231770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06097e+03 1.22449e+04 4.02877e+01 6.27617e+01 -9.11242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52329e+04 -1.53037e+04 -1.26252e+05 3.15792e+04 -9.46725e+04 Temperature Pressure (bar) Constr. rmsd 3.02070e+02 1.95350e+02 1.91775e-04 DD step 11588999 load imb.: force 19.4% Step Time Lambda 11589000 231780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11381e+03 1.21044e+04 2.95788e+01 4.56341e+01 -9.15802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47848e+04 -1.52139e+04 -1.26286e+05 3.12529e+04 -9.50326e+04 Temperature Pressure (bar) Constr. rmsd 2.98949e+02 8.92048e+01 1.95418e-04 DD step 11589499 load imb.: force 17.7% Step Time Lambda 11589500 231790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02114e+03 1.22282e+04 1.52150e+01 8.05188e+01 -9.11403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46289e+04 -1.52511e+04 -1.25675e+05 3.10291e+04 -9.46461e+04 Temperature Pressure (bar) Constr. rmsd 2.96809e+02 -1.07448e+02 2.06431e-04 DD step 11589999 load imb.: force 18.2% Step Time Lambda 11590000 231800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91107e+03 1.22476e+04 4.20269e+01 5.05499e+01 -9.15446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43732e+04 -1.52248e+04 -1.25891e+05 3.17103e+04 -9.41810e+04 Temperature Pressure (bar) Constr. rmsd 3.03324e+02 -1.85771e+01 1.97894e-04 DD step 11590499 load imb.: force 22.3% Step Time Lambda 11590500 231810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27108e+03 1.24393e+04 2.60593e+01 6.14242e+01 -9.17272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.62538e+04 -1.54685e+04 -1.27652e+05 3.09081e+04 -9.67436e+04 Temperature Pressure (bar) Constr. rmsd 2.95651e+02 1.24021e+02 1.97795e-04 DD step 11590999 load imb.: force 18.1% Step Time Lambda 11591000 231820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11767e+03 1.22745e+04 2.69314e+01 6.85314e+01 -9.11074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47799e+04 -1.53062e+04 -1.25706e+05 3.19135e+04 -9.37924e+04 Temperature Pressure (bar) Constr. rmsd 3.05268e+02 -6.15407e+01 1.98566e-04 DD step 11591499 load imb.: force 18.5% Step Time Lambda 11591500 231830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13720e+03 1.19150e+04 2.69363e+01 6.42086e+01 -9.14158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38916e+04 -1.50532e+04 -1.25217e+05 3.18035e+04 -9.34138e+04 Temperature Pressure (bar) Constr. rmsd 3.04216e+02 7.69177e+00 1.95300e-04 DD step 11591999 load imb.: force 17.3% Step Time Lambda 11592000 231840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14258e+03 1.21081e+04 2.64260e+01 5.18814e+01 -9.11083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46659e+04 -1.52835e+04 -1.25729e+05 3.14377e+04 -9.42909e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 -1.24912e+01 1.97157e-04 DD step 11592499 load imb.: force 17.1% Step Time Lambda 11592500 231850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94270e+03 1.19856e+04 2.87907e+01 6.48503e+01 -9.12822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44158e+04 -1.51209e+04 -1.25797e+05 3.08240e+04 -9.49729e+04 Temperature Pressure (bar) Constr. rmsd 2.94847e+02 -4.04169e+00 1.97358e-04 DD step 11592999 load imb.: force 17.7% Step Time Lambda 11593000 231860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25289e+03 1.22426e+04 2.22053e+01 6.36249e+01 -9.09408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48388e+04 -1.53142e+04 -1.25512e+05 3.15232e+04 -9.39892e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 7.45574e+00 2.00158e-04 DD step 11593499 load imb.: force 20.4% Step Time Lambda 11593500 231870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22529e+03 1.21722e+04 1.97760e+01 5.06028e+01 -9.06782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46428e+04 -1.52531e+04 -1.25106e+05 3.16865e+04 -9.34197e+04 Temperature Pressure (bar) Constr. rmsd 3.03097e+02 -3.23601e+01 1.96332e-04 DD step 11593999 load imb.: force 19.3% Step Time Lambda 11594000 231880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20534e+03 1.21916e+04 2.43156e+01 9.28021e+01 -9.09957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46233e+04 -1.52928e+04 -1.25398e+05 3.17361e+04 -9.36615e+04 Temperature Pressure (bar) Constr. rmsd 3.03572e+02 -7.99715e+01 2.06425e-04 DD step 11594499 load imb.: force 19.9% Step Time Lambda 11594500 231890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26709e+03 1.21725e+04 2.91744e+01 8.04871e+01 -9.08788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48934e+04 -1.52517e+04 -1.25475e+05 3.12151e+04 -9.42596e+04 Temperature Pressure (bar) Constr. rmsd 2.98588e+02 3.26413e+01 1.97743e-04 DD step 11594999 load imb.: force 18.9% Step Time Lambda 11595000 231900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04771e+03 1.21879e+04 3.34938e+01 7.26281e+01 -9.08130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48008e+04 -1.53105e+04 -1.25583e+05 3.17536e+04 -9.38289e+04 Temperature Pressure (bar) Constr. rmsd 3.03739e+02 5.70001e+01 1.91877e-04 DD step 11595499 load imb.: force 18.4% Step Time Lambda 11595500 231910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93289e+03 1.22005e+04 2.46154e+01 7.84688e+01 -9.02413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45154e+04 -1.51863e+04 -1.24707e+05 3.13762e+04 -9.33304e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 8.45941e+01 2.13013e-04 DD step 11595999 load imb.: force 17.7% Step Time Lambda 11596000 231920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84974e+03 1.23060e+04 2.47541e+01 6.80087e+01 -9.07518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48217e+04 -1.51740e+04 -1.25499e+05 3.10496e+04 -9.44494e+04 Temperature Pressure (bar) Constr. rmsd 2.97005e+02 4.52670e+01 1.97976e-04 DD step 11596499 load imb.: force 17.0% Step Time Lambda 11596500 231930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13669e+03 1.22509e+04 2.97467e+01 8.73769e+01 -9.12047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51135e+04 -1.53134e+04 -1.26127e+05 3.16304e+04 -9.44965e+04 Temperature Pressure (bar) Constr. rmsd 3.02560e+02 -5.34883e+00 2.07250e-04 DD step 11596999 load imb.: force 17.3% Step Time Lambda 11597000 231940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07537e+03 1.21015e+04 2.45102e+01 4.15889e+01 -9.15716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36454e+04 -1.51876e+04 -1.25162e+05 3.15524e+04 -9.36093e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 -7.57559e+01 1.99603e-04 DD step 11597499 load imb.: force 17.8% Step Time Lambda 11597500 231950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02837e+03 1.23500e+04 3.45377e+01 7.29235e+01 -9.12504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43753e+04 -1.53458e+04 -1.25486e+05 3.12693e+04 -9.42164e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 -9.45686e+01 2.01242e-04 DD step 11597999 load imb.: force 21.7% Step Time Lambda 11598000 231960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03111e+03 1.21881e+04 2.83440e+01 5.32859e+01 -9.15056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45582e+04 -1.51999e+04 -1.25963e+05 3.15236e+04 -9.44393e+04 Temperature Pressure (bar) Constr. rmsd 3.01538e+02 5.30454e+01 1.97250e-04 DD step 11598499 load imb.: force 21.3% Step Time Lambda 11598500 231970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86959e+03 1.24285e+04 2.90915e+01 4.55793e+01 -9.11981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50947e+04 -1.53306e+04 -1.26251e+05 3.13904e+04 -9.48602e+04 Temperature Pressure (bar) Constr. rmsd 3.00265e+02 -3.03139e+01 2.02575e-04 DD step 11598999 load imb.: force 20.2% Step Time Lambda 11599000 231980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26133e+03 1.23932e+04 1.99508e+01 4.21040e+01 -9.10780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56263e+04 -1.53743e+04 -1.26362e+05 3.07960e+04 -9.55660e+04 Temperature Pressure (bar) Constr. rmsd 2.94579e+02 -9.90064e+01 1.94818e-04 DD step 11599499 load imb.: force 21.0% Step Time Lambda 11599500 231990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90703e+03 1.21090e+04 2.41284e+01 6.56758e+01 -9.10354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53402e+04 -1.52224e+04 -1.26492e+05 3.18043e+04 -9.46878e+04 Temperature Pressure (bar) Constr. rmsd 3.04223e+02 -2.74566e+00 2.01722e-04 DD step 11599999 load imb.: force 18.9% Step Time Lambda 11600000 232000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99424e+03 1.20041e+04 1.79001e+01 5.70019e+01 -9.17618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46229e+04 -1.50294e+04 -1.26341e+05 3.18589e+04 -9.44820e+04 Temperature Pressure (bar) Constr. rmsd 3.04746e+02 5.88258e+01 1.98863e-04 DD step 11600499 load imb.: force 18.3% Step Time Lambda 11600500 232010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17821e+03 1.22634e+04 2.35266e+01 5.27004e+01 -9.09571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52705e+04 -1.54072e+04 -1.26117e+05 3.14817e+04 -9.46352e+04 Temperature Pressure (bar) Constr. rmsd 3.01138e+02 -3.88239e+01 1.85373e-04 DD step 11600999 load imb.: force 19.8% Step Time Lambda 11601000 232020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07812e+03 1.21629e+04 2.61212e+01 5.48185e+01 -9.12016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50136e+04 -1.52089e+04 -1.26102e+05 3.12143e+04 -9.48878e+04 Temperature Pressure (bar) Constr. rmsd 2.98580e+02 6.83687e+01 1.94549e-04 DD step 11601499 load imb.: force 20.7% Step Time Lambda 11601500 232030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12965e+03 1.21311e+04 2.48754e+01 6.51813e+01 -9.07024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52329e+04 -1.52624e+04 -1.25847e+05 3.16058e+04 -9.42411e+04 Temperature Pressure (bar) Constr. rmsd 3.02325e+02 8.65702e+01 1.97102e-04 DD step 11601999 load imb.: force 20.5% Step Time Lambda 11602000 232040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19199e+03 1.22696e+04 3.31190e+01 7.89097e+01 -9.17104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53017e+04 -1.54340e+04 -1.26872e+05 3.15994e+04 -9.52731e+04 Temperature Pressure (bar) Constr. rmsd 3.02263e+02 5.88430e+01 1.91708e-04 DD step 11602499 load imb.: force 19.2% Step Time Lambda 11602500 232050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07111e+03 1.23164e+04 2.30603e+01 5.67029e+01 -9.12244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50904e+04 -1.52806e+04 -1.26128e+05 3.12792e+04 -9.48489e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 -6.37787e+01 1.90546e-04 DD step 11602999 load imb.: force 22.1% Step Time Lambda 11603000 232060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98061e+03 1.22795e+04 2.09499e+01 5.30035e+01 -9.15875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46469e+04 -1.52084e+04 -1.26109e+05 3.10287e+04 -9.50801e+04 Temperature Pressure (bar) Constr. rmsd 2.96804e+02 -3.60176e+01 1.90598e-04 DD step 11603499 load imb.: force 18.9% Step Time Lambda 11603500 232070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30556e+03 1.21977e+04 2.43293e+01 6.05697e+01 -9.12451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50701e+04 -1.52634e+04 -1.25990e+05 3.17516e+04 -9.42389e+04 Temperature Pressure (bar) Constr. rmsd 3.03719e+02 7.84250e+01 2.12570e-04 DD step 11603999 load imb.: force 17.0% Step Time Lambda 11604000 232080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92459e+03 1.22367e+04 1.96996e+01 7.48806e+01 -9.08595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48718e+04 -1.53687e+04 -1.25844e+05 3.14919e+04 -9.43523e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 1.39126e+02 1.95247e-04 DD step 11604499 load imb.: force 19.3% Step Time Lambda 11604500 232090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15582e+03 1.21076e+04 3.15707e+01 7.87983e+01 -9.17779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43786e+04 -1.51908e+04 -1.25974e+05 3.12575e+04 -9.47160e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 -1.50243e+02 1.91575e-04 DD step 11604999 load imb.: force 19.1% Step Time Lambda 11605000 232100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10785e+03 1.21486e+04 3.36369e+01 5.86575e+01 -9.11033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46547e+04 -1.51700e+04 -1.25579e+05 3.09926e+04 -9.45866e+04 Temperature Pressure (bar) Constr. rmsd 2.96459e+02 1.76479e-01 1.96909e-04 DD step 11605499 load imb.: force 20.6% Step Time Lambda 11605500 232110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03008e+03 1.21637e+04 3.03508e+01 4.46603e+01 -9.14485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44325e+04 -1.52646e+04 -1.25877e+05 3.14738e+04 -9.44031e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 -5.05334e+01 1.93099e-04 DD step 11605999 load imb.: force 17.6% Step Time Lambda 11606000 232120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14335e+03 1.22282e+04 2.73417e+01 6.80822e+01 -9.13960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49679e+04 -1.54000e+04 -1.26297e+05 3.14343e+04 -9.48626e+04 Temperature Pressure (bar) Constr. rmsd 3.00685e+02 5.66869e+00 1.95376e-04 DD step 11606499 load imb.: force 18.5% Step Time Lambda 11606500 232130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02126e+03 1.20082e+04 2.52674e+01 4.34949e+01 -9.12263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44764e+04 -1.52392e+04 -1.25844e+05 3.14349e+04 -9.44087e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 1.38379e+01 1.95815e-04 DD step 11606999 load imb.: force 17.5% Step Time Lambda 11607000 232140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95432e+03 1.23628e+04 1.85382e+01 6.68678e+01 -9.11197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49564e+04 -1.53026e+04 -1.25976e+05 3.10953e+04 -9.48808e+04 Temperature Pressure (bar) Constr. rmsd 2.97442e+02 1.26572e+01 1.98539e-04 DD step 11607499 load imb.: force 18.3% Step Time Lambda 11607500 232150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01326e+03 1.22153e+04 3.42064e+01 4.39509e+01 -9.15009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49564e+04 -1.53728e+04 -1.26523e+05 3.12287e+04 -9.52947e+04 Temperature Pressure (bar) Constr. rmsd 2.98718e+02 -1.11448e+02 1.85174e-04 DD step 11607999 load imb.: force 18.8% Step Time Lambda 11608000 232160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07030e+03 1.23751e+04 2.29827e+01 5.66402e+01 -9.13761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49694e+04 -1.53191e+04 -1.26140e+05 3.10091e+04 -9.51304e+04 Temperature Pressure (bar) Constr. rmsd 2.96617e+02 -4.10972e+01 1.88747e-04 DD step 11608499 load imb.: force 20.2% Step Time Lambda 11608500 232170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04764e+03 1.21450e+04 1.72724e+01 6.90426e+01 -9.11669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42420e+04 -1.53265e+04 -1.25456e+05 3.13127e+04 -9.41437e+04 Temperature Pressure (bar) Constr. rmsd 2.99521e+02 -2.65957e+01 2.03100e-04 DD step 11608999 load imb.: force 19.3% Step Time Lambda 11609000 232180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01128e+03 1.23424e+04 1.53277e+01 5.78587e+01 -9.10066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51113e+04 -1.53165e+04 -1.26008e+05 3.10925e+04 -9.49150e+04 Temperature Pressure (bar) Constr. rmsd 2.97415e+02 3.72997e+01 1.90585e-04 DD step 11609499 load imb.: force 19.8% Step Time Lambda 11609500 232190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08890e+03 1.21379e+04 3.37727e+01 5.02102e+01 -9.13194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49080e+04 -1.52919e+04 -1.26209e+05 3.16041e+04 -9.46045e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 2.24754e+01 2.11230e-04 DD step 11609999 load imb.: force 18.9% Step Time Lambda 11610000 232200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18000e+03 1.25387e+04 2.42804e+01 4.62657e+01 -9.12295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49162e+04 -1.54699e+04 -1.25826e+05 3.12038e+04 -9.46227e+04 Temperature Pressure (bar) Constr. rmsd 2.98479e+02 8.28798e-01 2.07132e-04 DD step 11610499 load imb.: force 19.2% Step Time Lambda 11610500 232210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09868e+03 1.22405e+04 2.86912e+01 6.22359e+01 -9.08413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47306e+04 -1.53829e+04 -1.25525e+05 3.13312e+04 -9.41935e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 8.87120e+00 1.92082e-04 DD step 11610999 load imb.: force 17.4% Step Time Lambda 11611000 232220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18652e+03 1.20655e+04 1.74545e+01 8.57466e+01 -9.09862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49409e+04 -1.53099e+04 -1.25882e+05 3.13482e+04 -9.45335e+04 Temperature Pressure (bar) Constr. rmsd 2.99861e+02 -1.07592e+01 1.94794e-04 DD step 11611499 load imb.: force 19.3% Step Time Lambda 11611500 232230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21006e+03 1.24318e+04 3.97451e+01 8.80112e+01 -9.15817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48528e+04 -1.52520e+04 -1.25917e+05 3.18754e+04 -9.40414e+04 Temperature Pressure (bar) Constr. rmsd 3.04904e+02 5.45316e+01 1.96712e-04 DD step 11611999 load imb.: force 17.2% Step Time Lambda 11612000 232240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07401e+03 1.23893e+04 2.62221e+01 4.11887e+01 -9.11425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46685e+04 -1.52173e+04 -1.25498e+05 3.08646e+04 -9.46330e+04 Temperature Pressure (bar) Constr. rmsd 2.95235e+02 -5.66789e+01 1.90073e-04 DD step 11612499 load imb.: force 18.1% Step Time Lambda 11612500 232250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38762e+03 1.22754e+04 2.99565e+01 7.83936e+01 -9.09925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49807e+04 -1.54161e+04 -1.25618e+05 3.16788e+04 -9.39391e+04 Temperature Pressure (bar) Constr. rmsd 3.03023e+02 -3.84567e+01 1.99735e-04 DD step 11612999 load imb.: force 19.8% Step Time Lambda 11613000 232260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13727e+03 1.24676e+04 3.58003e+01 5.95585e+01 -9.12113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51165e+04 -1.52172e+04 -1.25845e+05 3.17893e+04 -9.40555e+04 Temperature Pressure (bar) Constr. rmsd 3.04080e+02 -5.69276e+01 1.97880e-04 DD step 11613499 load imb.: force 18.4% Step Time Lambda 11613500 232270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06647e+03 1.21718e+04 2.67094e+01 5.68709e+01 -9.08271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48356e+04 -1.53707e+04 -1.25712e+05 3.13970e+04 -9.43145e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 6.56735e+01 1.95339e-04 DD step 11613999 load imb.: force 21.0% Step Time Lambda 11614000 232280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00774e+03 1.20902e+04 1.86970e+01 6.36102e+01 -9.11667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51431e+04 -1.51353e+04 -1.26265e+05 3.15072e+04 -9.47579e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 8.33190e+01 2.02390e-04 DD step 11614499 load imb.: force 20.6% Step Time Lambda 11614500 232290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01216e+03 1.20471e+04 3.23907e+01 4.74888e+01 -9.10881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48444e+04 -1.52922e+04 -1.26085e+05 3.18080e+04 -9.42775e+04 Temperature Pressure (bar) Constr. rmsd 3.04259e+02 7.15805e+01 2.06436e-04 DD step 11614999 load imb.: force 17.4% Step Time Lambda 11615000 232300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08551e+03 1.23692e+04 2.23452e+01 6.65040e+01 -9.10977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45807e+04 -1.53796e+04 -1.25514e+05 3.15327e+04 -9.39817e+04 Temperature Pressure (bar) Constr. rmsd 3.01626e+02 5.05702e+01 2.00274e-04 DD step 11615499 load imb.: force 19.6% Step Time Lambda 11615500 232310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98324e+03 1.21120e+04 2.88200e+01 3.84353e+01 -9.08189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50126e+04 -1.51886e+04 -1.25858e+05 3.12585e+04 -9.45991e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 -1.15023e+01 2.02817e-04 DD step 11615999 load imb.: force 20.9% Step Time Lambda 11616000 232320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15033e+03 1.22269e+04 1.97700e+01 5.94132e+01 -9.13387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52495e+04 -1.52039e+04 -1.26336e+05 3.09352e+04 -9.54005e+04 Temperature Pressure (bar) Constr. rmsd 2.95910e+02 7.84500e+00 1.94211e-04 DD step 11616499 load imb.: force 25.2% Step Time Lambda 11616500 232330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10270e+03 1.21885e+04 3.28146e+01 5.59380e+01 -9.15086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49093e+04 -1.51916e+04 -1.26230e+05 3.10569e+04 -9.51726e+04 Temperature Pressure (bar) Constr. rmsd 2.97075e+02 7.55348e+00 1.83308e-04 DD step 11616999 load imb.: force 16.7% Step Time Lambda 11617000 232340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35326e+03 1.21197e+04 2.24566e+01 5.80887e+01 -9.11621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44428e+04 -1.52253e+04 -1.25277e+05 3.05109e+04 -9.47659e+04 Temperature Pressure (bar) Constr. rmsd 2.91852e+02 -4.72177e+01 1.84463e-04 DD step 11617499 load imb.: force 20.7% Step Time Lambda 11617500 232350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06445e+03 1.26163e+04 2.17505e+01 5.98713e+01 -9.10751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51564e+04 -1.54213e+04 -1.25890e+05 3.14297e+04 -9.44607e+04 Temperature Pressure (bar) Constr. rmsd 3.00641e+02 3.09657e+01 2.02848e-04 DD step 11617999 load imb.: force 20.0% Step Time Lambda 11618000 232360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98717e+03 1.21650e+04 4.33765e+01 4.65915e+01 -9.10614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47923e+04 -1.52493e+04 -1.25861e+05 3.12416e+04 -9.46192e+04 Temperature Pressure (bar) Constr. rmsd 2.98841e+02 -6.99686e+00 2.07106e-04 DD step 11618499 load imb.: force 22.7% Step Time Lambda 11618500 232370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33412e+03 1.21380e+04 3.86956e+01 5.73177e+01 -9.15995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46457e+04 -1.52267e+04 -1.25904e+05 3.15091e+04 -9.43948e+04 Temperature Pressure (bar) Constr. rmsd 3.01400e+02 -7.81260e+00 2.04135e-04 DD step 11618999 load imb.: force 19.3% Step Time Lambda 11619000 232380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23018e+03 1.24616e+04 2.13976e+01 6.14083e+01 -9.10281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46697e+04 -1.52880e+04 -1.25211e+05 3.15599e+04 -9.36514e+04 Temperature Pressure (bar) Constr. rmsd 3.01886e+02 -8.13279e+01 2.04085e-04 DD step 11619499 load imb.: force 18.3% Step Time Lambda 11619500 232390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10076e+03 1.22980e+04 3.56198e+01 4.73272e+01 -9.07804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50739e+04 -1.52255e+04 -1.25598e+05 3.13537e+04 -9.42445e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 9.10628e+01 1.94437e-04 DD step 11619999 load imb.: force 20.7% Step Time Lambda 11620000 232400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13328e+03 1.19938e+04 2.96473e+01 6.29673e+01 -9.11682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40417e+04 -1.50943e+04 -1.25084e+05 3.14114e+04 -9.36731e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 -2.63665e+01 1.91127e-04 DD step 11620499 load imb.: force 19.6% Step Time Lambda 11620500 232410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97509e+03 1.21276e+04 2.80943e+01 7.16257e+01 -9.06986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44621e+04 -1.51124e+04 -1.25071e+05 3.08489e+04 -9.42218e+04 Temperature Pressure (bar) Constr. rmsd 2.95085e+02 3.56186e+00 1.94694e-04 DD step 11620999 load imb.: force 19.9% Step Time Lambda 11621000 232420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97968e+03 1.24705e+04 4.48498e+01 4.89791e+01 -9.13067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46244e+04 -1.51400e+04 -1.25527e+05 3.13106e+04 -9.42165e+04 Temperature Pressure (bar) Constr. rmsd 2.99502e+02 -4.09813e+01 1.90571e-04 DD step 11621499 load imb.: force 17.0% Step Time Lambda 11621500 232430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00037e+03 1.23949e+04 2.88201e+01 4.23671e+01 -9.09650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50540e+04 -1.52885e+04 -1.25841e+05 3.16248e+04 -9.42163e+04 Temperature Pressure (bar) Constr. rmsd 3.02506e+02 -4.84074e+01 1.92532e-04 DD step 11621999 load imb.: force 19.9% Step Time Lambda 11622000 232440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21994e+03 1.21581e+04 5.16971e+01 5.56011e+01 -9.11703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43658e+04 -1.51174e+04 -1.25168e+05 3.11818e+04 -9.39864e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 8.91555e+01 1.89008e-04 DD step 11622499 load imb.: force 19.9% Step Time Lambda 11622500 232450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04925e+03 1.21269e+04 3.17515e+01 5.25489e+01 -9.15458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47203e+04 -1.52984e+04 -1.26304e+05 3.11725e+04 -9.51314e+04 Temperature Pressure (bar) Constr. rmsd 2.98181e+02 2.08636e+01 1.87613e-04 DD step 11622999 load imb.: force 20.1% Step Time Lambda 11623000 232460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25700e+03 1.22547e+04 2.53629e+01 4.57583e+01 -9.14282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51858e+04 -1.52776e+04 -1.26309e+05 3.15492e+04 -9.47595e+04 Temperature Pressure (bar) Constr. rmsd 3.01784e+02 4.88348e+01 2.00970e-04 DD step 11623499 load imb.: force 20.3% Step Time Lambda 11623500 232470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09239e+03 1.22788e+04 4.45814e+01 6.57101e+01 -9.14325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51719e+04 -1.53116e+04 -1.26434e+05 3.12490e+04 -9.51854e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 -1.81490e+01 1.88301e-04 DD step 11623999 load imb.: force 20.4% Step Time Lambda 11624000 232480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97122e+03 1.25353e+04 2.42840e+01 4.94436e+01 -9.07234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53166e+04 -1.52629e+04 -1.25723e+05 3.17919e+04 -9.39307e+04 Temperature Pressure (bar) Constr. rmsd 3.04105e+02 -5.57331e+01 1.94697e-04 DD step 11624499 load imb.: force 18.1% Step Time Lambda 11624500 232490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17114e+03 1.21009e+04 4.48158e+01 7.30978e+01 -9.14496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40802e+04 -1.52062e+04 -1.25346e+05 3.13966e+04 -9.39495e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 1.30249e+01 1.97587e-04 DD step 11624999 load imb.: force 21.5% Step Time Lambda 11625000 232500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03862e+03 1.21796e+04 3.24132e+01 5.20156e+01 -9.07701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52178e+04 -1.54641e+04 -1.26149e+05 3.14089e+04 -9.47405e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 -4.82008e+00 1.93966e-04 DD step 11625499 load imb.: force 18.5% Step Time Lambda 11625500 232510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10911e+03 1.22054e+04 3.58741e+01 6.10658e+01 -9.11724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44596e+04 -1.52954e+04 -1.25516e+05 3.11624e+04 -9.43535e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 -3.07753e+01 2.03155e-04 DD step 11625999 load imb.: force 19.5% Step Time Lambda 11626000 232520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18936e+03 1.21346e+04 2.77559e+01 6.52568e+01 -9.10359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48483e+04 -1.52106e+04 -1.25678e+05 3.15323e+04 -9.41455e+04 Temperature Pressure (bar) Constr. rmsd 3.01622e+02 6.03863e+01 1.92311e-04 DD step 11626499 load imb.: force 18.5% Step Time Lambda 11626500 232530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22738e+03 1.23533e+04 1.99898e+01 7.06658e+01 -9.13089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54386e+04 -1.54124e+04 -1.26489e+05 3.16214e+04 -9.48672e+04 Temperature Pressure (bar) Constr. rmsd 3.02474e+02 -1.31018e+01 1.98261e-04 DD step 11626999 load imb.: force 19.6% Step Time Lambda 11627000 232540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16532e+03 1.22358e+04 2.08138e+01 6.25384e+01 -9.11827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45345e+04 -1.52552e+04 -1.25488e+05 3.18629e+04 -9.36250e+04 Temperature Pressure (bar) Constr. rmsd 3.04784e+02 -4.77326e+01 2.06652e-04 DD step 11627499 load imb.: force 18.8% Step Time Lambda 11627500 232550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12061e+03 1.22445e+04 2.67201e+01 7.17498e+01 -9.10303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42921e+04 -1.53300e+04 -1.25189e+05 3.16217e+04 -9.35671e+04 Temperature Pressure (bar) Constr. rmsd 3.02477e+02 -2.26956e+01 2.00062e-04 DD step 11627999 load imb.: force 19.8% Step Time Lambda 11628000 232560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16944e+03 1.23597e+04 3.02342e+01 5.37183e+01 -9.06135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57672e+04 -1.53029e+04 -1.26070e+05 3.16216e+04 -9.44489e+04 Temperature Pressure (bar) Constr. rmsd 3.02476e+02 1.32822e+02 1.97597e-04 DD step 11628499 load imb.: force 21.4% Step Time Lambda 11628500 232570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14387e+03 1.23575e+04 2.55664e+01 5.92640e+01 -9.18489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48674e+04 -1.52679e+04 -1.26398e+05 3.18385e+04 -9.45596e+04 Temperature Pressure (bar) Constr. rmsd 3.04551e+02 -5.27285e+01 2.05136e-04 DD step 11628999 load imb.: force 21.2% Step Time Lambda 11629000 232580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20028e+03 1.21769e+04 2.40353e+01 5.31496e+01 -9.14101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46832e+04 -1.53433e+04 -1.25982e+05 3.16384e+04 -9.43439e+04 Temperature Pressure (bar) Constr. rmsd 3.02636e+02 -1.07141e+02 2.07823e-04 DD step 11629499 load imb.: force 20.1% Step Time Lambda 11629500 232590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19546e+03 1.22208e+04 1.62402e+01 5.39720e+01 -9.08894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52520e+04 -1.52657e+04 -1.25921e+05 3.15782e+04 -9.43424e+04 Temperature Pressure (bar) Constr. rmsd 3.02061e+02 -1.67483e+01 1.98579e-04 DD step 11629999 load imb.: force 20.4% Step Time Lambda 11630000 232600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02608e+03 1.21042e+04 4.21283e+01 7.22096e+01 -9.09786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50385e+04 -1.52735e+04 -1.26046e+05 3.15839e+04 -9.44621e+04 Temperature Pressure (bar) Constr. rmsd 3.02116e+02 -4.86440e+01 1.99456e-04 DD step 11630499 load imb.: force 20.3% Step Time Lambda 11630500 232610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22155e+03 1.22419e+04 2.61697e+01 4.94867e+01 -9.12061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47621e+04 -1.52051e+04 -1.25634e+05 3.14143e+04 -9.42199e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 5.66001e+01 1.95764e-04 DD step 11630999 load imb.: force 18.7% Step Time Lambda 11631000 232620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80790e+03 1.23270e+04 2.73838e+01 5.38018e+01 -9.07536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47173e+04 -1.52574e+04 -1.25512e+05 3.16468e+04 -9.38655e+04 Temperature Pressure (bar) Constr. rmsd 3.02717e+02 -2.61030e+01 1.90719e-04 DD step 11631499 load imb.: force 22.7% Step Time Lambda 11631500 232630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09834e+03 1.22744e+04 2.86495e+01 6.60181e+01 -9.08032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48696e+04 -1.53056e+04 -1.25511e+05 3.11244e+04 -9.43865e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 3.44094e+01 2.05596e-04 DD step 11631999 load imb.: force 22.3% Step Time Lambda 11632000 232640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12803e+03 1.24852e+04 4.59339e+01 6.85028e+01 -9.15134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50963e+04 -1.54706e+04 -1.26353e+05 3.17207e+04 -9.46321e+04 Temperature Pressure (bar) Constr. rmsd 3.03424e+02 -6.45780e+01 1.99367e-04 DD step 11632499 load imb.: force 16.7% Step Time Lambda 11632500 232650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94466e+03 1.24983e+04 2.89629e+01 4.87720e+01 -9.11306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53072e+04 -1.53136e+04 -1.26231e+05 3.18395e+04 -9.43912e+04 Temperature Pressure (bar) Constr. rmsd 3.04560e+02 2.13438e+01 2.00596e-04 DD step 11632999 load imb.: force 17.6% Step Time Lambda 11633000 232660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16932e+03 1.20643e+04 3.14060e+01 6.00601e+01 -9.11918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43661e+04 -1.51788e+04 -1.25412e+05 3.15302e+04 -9.38813e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 -9.47382e+00 1.94107e-04 DD step 11633499 load imb.: force 16.8% Step Time Lambda 11633500 232670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98761e+03 1.20558e+04 2.13003e+01 3.17477e+01 -9.13343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48855e+04 -1.52182e+04 -1.26342e+05 3.16980e+04 -9.46435e+04 Temperature Pressure (bar) Constr. rmsd 3.03207e+02 1.41818e+02 1.88041e-04 DD step 11633999 load imb.: force 18.5% Step Time Lambda 11634000 232680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15395e+03 1.22503e+04 3.29699e+01 4.17588e+01 -9.14122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53431e+04 -1.54296e+04 -1.26706e+05 3.16036e+04 -9.51022e+04 Temperature Pressure (bar) Constr. rmsd 3.02304e+02 -4.67305e+00 1.98398e-04 DD step 11634499 load imb.: force 18.5% Step Time Lambda 11634500 232690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07107e+03 1.20878e+04 2.58962e+01 5.67143e+01 -9.13731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43261e+04 -1.52080e+04 -1.25666e+05 3.15957e+04 -9.40701e+04 Temperature Pressure (bar) Constr. rmsd 3.02229e+02 4.37404e+00 1.81458e-04 DD step 11634999 load imb.: force 18.4% Step Time Lambda 11635000 232700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93047e+03 1.23685e+04 2.43036e+01 5.12867e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46516e+04 -1.52636e+04 -1.25837e+05 3.11471e+04 -9.46896e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 -6.08120e-01 1.95252e-04 DD step 11635499 load imb.: force 18.1% Step Time Lambda 11635500 232710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07152e+03 1.23569e+04 3.10754e+01 5.38955e+01 -9.11421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50226e+04 -1.53299e+04 -1.25981e+05 3.09418e+04 -9.50395e+04 Temperature Pressure (bar) Constr. rmsd 2.95973e+02 -2.68396e+01 1.88949e-04 DD step 11635999 load imb.: force 17.2% Step Time Lambda 11636000 232720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18026e+03 1.23039e+04 3.04098e+01 5.77701e+01 -9.11603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48563e+04 -1.53475e+04 -1.25792e+05 3.17924e+04 -9.39994e+04 Temperature Pressure (bar) Constr. rmsd 3.04110e+02 -2.85879e+01 1.91751e-04 DD step 11636499 load imb.: force 18.7% Step Time Lambda 11636500 232730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18395e+03 1.22102e+04 2.12367e+01 7.66857e+01 -9.09170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44621e+04 -1.52582e+04 -1.25145e+05 3.12005e+04 -9.39447e+04 Temperature Pressure (bar) Constr. rmsd 2.98448e+02 -5.56483e+01 2.00160e-04 DD step 11636999 load imb.: force 18.7% Step Time Lambda 11637000 232740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00933e+03 1.20888e+04 4.02602e+01 7.02938e+01 -9.14591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47839e+04 -1.51594e+04 -1.26194e+05 3.17928e+04 -9.44009e+04 Temperature Pressure (bar) Constr. rmsd 3.04114e+02 3.40134e+01 2.05007e-04 DD step 11637499 load imb.: force 20.4% Step Time Lambda 11637500 232750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02861e+03 1.22325e+04 4.57381e+01 5.27002e+01 -9.14951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47712e+04 -1.51774e+04 -1.26084e+05 3.19027e+04 -9.41814e+04 Temperature Pressure (bar) Constr. rmsd 3.05165e+02 5.23176e+01 2.03288e-04 DD step 11637999 load imb.: force 18.6% Step Time Lambda 11638000 232760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85916e+03 1.22639e+04 3.03015e+01 5.95433e+01 -9.07406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48142e+04 -1.51509e+04 -1.25493e+05 3.16654e+04 -9.38273e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 -7.89717e+00 1.93335e-04 DD step 11638499 load imb.: force 17.7% Step Time Lambda 11638500 232770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39882e+03 1.23471e+04 3.19997e+01 6.39760e+01 -9.15075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44093e+04 -1.52588e+04 -1.25334e+05 3.12085e+04 -9.41253e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 -5.87837e+01 1.92968e-04 DD step 11638999 load imb.: force 20.3% Step Time Lambda 11639000 232780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97705e+03 1.23819e+04 1.24058e+01 5.31522e+01 -9.05001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51011e+04 -1.53342e+04 -1.25511e+05 3.18863e+04 -9.36246e+04 Temperature Pressure (bar) Constr. rmsd 3.05008e+02 -2.18684e+01 2.02239e-04 DD step 11639499 load imb.: force 16.7% Step Time Lambda 11639500 232790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02617e+03 1.21793e+04 4.00484e+01 5.37646e+01 -9.04135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51055e+04 -1.51992e+04 -1.25419e+05 3.12280e+04 -9.41909e+04 Temperature Pressure (bar) Constr. rmsd 2.98711e+02 2.84770e+01 1.96840e-04 DD step 11639999 load imb.: force 17.8% Step Time Lambda 11640000 232800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27410e+03 1.21414e+04 2.91534e+01 5.22141e+01 -9.10327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42815e+04 -1.52895e+04 -1.25107e+05 3.13420e+04 -9.37649e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 -3.32849e+01 1.95467e-04 DD step 11640499 load imb.: force 18.2% Step Time Lambda 11640500 232810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16629e+03 1.23181e+04 2.85822e+01 6.95143e+01 -9.09352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52488e+04 -1.53701e+04 -1.25972e+05 3.16199e+04 -9.43517e+04 Temperature Pressure (bar) Constr. rmsd 3.02460e+02 -5.65393e+00 1.86203e-04 DD step 11640999 load imb.: force 18.3% Step Time Lambda 11641000 232820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04645e+03 1.21393e+04 2.52307e+01 8.50018e+01 -9.13331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44809e+04 -1.51358e+04 -1.25654e+05 3.12017e+04 -9.44522e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 2.14866e+00 1.88876e-04 DD step 11641499 load imb.: force 18.9% Step Time Lambda 11641500 232830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83357e+03 1.24185e+04 1.60885e+01 6.05090e+01 -9.09633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54996e+04 -1.52385e+04 -1.26373e+05 3.10691e+04 -9.53038e+04 Temperature Pressure (bar) Constr. rmsd 2.97191e+02 1.12227e+02 1.98857e-04 DD step 11641999 load imb.: force 22.6% Step Time Lambda 11642000 232840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08009e+03 1.22978e+04 4.28901e+01 6.55812e+01 -9.05344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55782e+04 -1.52612e+04 -1.25887e+05 3.18194e+04 -9.40680e+04 Temperature Pressure (bar) Constr. rmsd 3.04368e+02 2.23897e+01 1.98898e-04 DD step 11642499 load imb.: force 21.2% Step Time Lambda 11642500 232850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93871e+03 1.24966e+04 3.46285e+01 5.51343e+01 -9.07606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49666e+04 -1.53236e+04 -1.25526e+05 3.15158e+04 -9.40099e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 -3.32911e+01 2.00520e-04 DD step 11642999 load imb.: force 18.1% Step Time Lambda 11643000 232860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03530e+03 1.20808e+04 3.05160e+01 6.90015e+01 -9.03820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46457e+04 -1.52290e+04 -1.25041e+05 3.12481e+04 -9.37931e+04 Temperature Pressure (bar) Constr. rmsd 2.98903e+02 -3.13978e+01 1.93771e-04 DD step 11643499 load imb.: force 18.2% Step Time Lambda 11643500 232870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98582e+03 1.20809e+04 3.71382e+01 5.49043e+01 -9.05327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48419e+04 -1.51153e+04 -1.25331e+05 3.17095e+04 -9.36217e+04 Temperature Pressure (bar) Constr. rmsd 3.03317e+02 1.77213e+01 1.95404e-04 DD step 11643999 load imb.: force 17.7% Step Time Lambda 11644000 232880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12806e+03 1.19993e+04 2.80904e+01 7.12714e+01 -9.11554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45168e+04 -1.51855e+04 -1.25631e+05 3.06381e+04 -9.49930e+04 Temperature Pressure (bar) Constr. rmsd 2.93068e+02 4.02775e+01 1.91388e-04 DD step 11644499 load imb.: force 17.8% Step Time Lambda 11644500 232890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07865e+03 1.22769e+04 3.25409e+01 6.40327e+01 -9.13486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48036e+04 -1.53188e+04 -1.26019e+05 3.15710e+04 -9.44479e+04 Temperature Pressure (bar) Constr. rmsd 3.01992e+02 -8.97232e+01 1.99992e-04 DD step 11644999 load imb.: force 19.3% Step Time Lambda 11645000 232900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13338e+03 1.22377e+04 3.00024e+01 6.44806e+01 -9.13471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48500e+04 -1.52848e+04 -1.26016e+05 3.20367e+04 -9.39797e+04 Temperature Pressure (bar) Constr. rmsd 3.06446e+02 4.73219e+01 2.08167e-04 DD step 11645499 load imb.: force 20.6% Step Time Lambda 11645500 232910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92944e+03 1.20347e+04 3.19917e+01 7.25508e+01 -9.09575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43565e+04 -1.52076e+04 -1.25453e+05 3.14860e+04 -9.39670e+04 Temperature Pressure (bar) Constr. rmsd 3.01179e+02 7.61844e+00 1.94881e-04 DD step 11645999 load imb.: force 17.8% Step Time Lambda 11646000 232920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94620e+03 1.21995e+04 2.83799e+01 5.26318e+01 -9.13058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46368e+04 -1.51721e+04 -1.25888e+05 3.15533e+04 -9.43346e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 1.60080e+01 1.99828e-04 DD step 11646499 load imb.: force 18.0% Step Time Lambda 11646500 232930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07658e+03 1.22416e+04 2.99780e+01 5.80337e+01 -9.09088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50084e+04 -1.51500e+04 -1.25661e+05 3.14441e+04 -9.42170e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 -4.63471e+00 1.89338e-04 DD step 11646999 load imb.: force 18.1% Step Time Lambda 11647000 232940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34428e+03 1.22275e+04 2.99280e+01 7.41923e+01 -9.08859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50632e+04 -1.52916e+04 -1.25565e+05 3.13904e+04 -9.41744e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 9.56566e+01 2.04845e-04 DD step 11647499 load imb.: force 17.5% Step Time Lambda 11647500 232950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10315e+03 1.22133e+04 1.27752e+01 6.00879e+01 -9.12365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44273e+04 -1.51738e+04 -1.25448e+05 3.15155e+04 -9.39328e+04 Temperature Pressure (bar) Constr. rmsd 3.01461e+02 -6.52579e+01 2.00798e-04 DD step 11647999 load imb.: force 20.8% Step Time Lambda 11648000 232960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27186e+03 1.20196e+04 6.01844e+01 7.38916e+01 -9.15800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47399e+04 -1.52840e+04 -1.26178e+05 3.21093e+04 -9.40690e+04 Temperature Pressure (bar) Constr. rmsd 3.07141e+02 -4.49641e+01 1.89577e-04 DD step 11648499 load imb.: force 20.8% Step Time Lambda 11648500 232970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03432e+03 1.24182e+04 3.32124e+01 6.32339e+01 -9.14361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52074e+04 -1.53041e+04 -1.26399e+05 3.08147e+04 -9.55840e+04 Temperature Pressure (bar) Constr. rmsd 2.94757e+02 -2.84239e+01 1.88448e-04 DD step 11648999 load imb.: force 19.7% Step Time Lambda 11649000 232980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94414e+03 1.24267e+04 3.44179e+01 6.05838e+01 -9.12946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45831e+04 -1.53133e+04 -1.25725e+05 3.12090e+04 -9.45162e+04 Temperature Pressure (bar) Constr. rmsd 2.98529e+02 -7.48108e+01 1.95372e-04 DD step 11649499 load imb.: force 22.3% Step Time Lambda 11649500 232990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06490e+03 1.22227e+04 2.26838e+01 5.95540e+01 -9.11087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46210e+04 -1.51078e+04 -1.25468e+05 3.15571e+04 -9.39105e+04 Temperature Pressure (bar) Constr. rmsd 3.01859e+02 -4.92863e+01 1.90145e-04 DD step 11649999 load imb.: force 21.1% Step Time Lambda 11650000 233000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17641e+03 1.21128e+04 3.92867e+01 6.82523e+01 -9.09290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44092e+04 -1.51882e+04 -1.25130e+05 3.15614e+04 -9.35682e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 -5.90741e+01 1.99833e-04 DD step 11650499 load imb.: force 20.6% Step Time Lambda 11650500 233010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31916e+03 1.25089e+04 2.54032e+01 5.03341e+01 -9.12576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51986e+04 -1.53604e+04 -1.25913e+05 3.14522e+04 -9.44606e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 6.60169e+01 2.01145e-04 DD step 11650999 load imb.: force 19.6% Step Time Lambda 11651000 233020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22559e+03 1.20068e+04 2.32689e+01 6.26577e+01 -9.15522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42609e+04 -1.51948e+04 -1.25690e+05 3.12537e+04 -9.44359e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 1.89050e+01 1.81560e-04 DD step 11651499 load imb.: force 20.0% Step Time Lambda 11651500 233030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95142e+03 1.19873e+04 2.25162e+01 4.28521e+01 -9.09471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46856e+04 -1.51486e+04 -1.25777e+05 3.15740e+04 -9.42032e+04 Temperature Pressure (bar) Constr. rmsd 3.02020e+02 8.93238e+01 2.08538e-04 DD step 11651999 load imb.: force 17.8% Step Time Lambda 11652000 233040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03260e+03 1.21461e+04 3.49007e+01 7.56265e+01 -9.17924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46460e+04 -1.52140e+04 -1.26363e+05 3.15685e+04 -9.47948e+04 Temperature Pressure (bar) Constr. rmsd 3.01968e+02 -9.25317e+01 1.92175e-04 DD step 11652499 load imb.: force 18.0% Step Time Lambda 11652500 233050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15470e+03 1.21603e+04 2.50824e+01 6.07565e+01 -9.11763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42767e+04 -1.52512e+04 -1.25303e+05 3.12272e+04 -9.40761e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 -3.69007e+00 2.11167e-04 DD step 11652999 load imb.: force 19.6% Step Time Lambda 11653000 233060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11581e+03 1.21978e+04 3.10071e+01 5.98542e+01 -9.18272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42543e+04 -1.51677e+04 -1.25845e+05 3.16947e+04 -9.41500e+04 Temperature Pressure (bar) Constr. rmsd 3.03175e+02 3.94549e+01 1.88486e-04 DD step 11653499 load imb.: force 20.9% Step Time Lambda 11653500 233070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99769e+03 1.22307e+04 2.51219e+01 5.77983e+01 -9.11847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53049e+04 -1.53097e+04 -1.26488e+05 3.12595e+04 -9.52285e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 1.35427e+01 1.99220e-04 DD step 11653999 load imb.: force 19.1% Step Time Lambda 11654000 233080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13101e+03 1.22027e+04 2.57533e+01 6.79112e+01 -9.12837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52273e+04 -1.54173e+04 -1.26501e+05 3.16729e+04 -9.48280e+04 Temperature Pressure (bar) Constr. rmsd 3.02967e+02 -1.09410e+02 1.93135e-04 DD step 11654499 load imb.: force 18.2% Step Time Lambda 11654500 233090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02303e+03 1.21453e+04 3.10819e+01 7.43916e+01 -9.12132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45044e+04 -1.51826e+04 -1.25626e+05 3.13972e+04 -9.42291e+04 Temperature Pressure (bar) Constr. rmsd 3.00330e+02 7.90782e+00 1.93275e-04 DD step 11654999 load imb.: force 22.4% Step Time Lambda 11655000 233100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02120e+03 1.22780e+04 3.02189e+01 6.28256e+01 -9.12313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52751e+04 -1.52354e+04 -1.26350e+05 3.10537e+04 -9.52958e+04 Temperature Pressure (bar) Constr. rmsd 2.97044e+02 7.55750e+00 2.01609e-04 DD step 11655499 load imb.: force 18.3% Step Time Lambda 11655500 233110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15065e+03 1.21515e+04 1.65081e+01 4.89220e+01 -9.11894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52186e+04 -1.52764e+04 -1.26317e+05 3.14246e+04 -9.48922e+04 Temperature Pressure (bar) Constr. rmsd 3.00591e+02 -2.68220e+01 1.84536e-04 DD step 11655999 load imb.: force 18.0% Step Time Lambda 11656000 233120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12271e+03 1.23284e+04 2.24119e+01 6.52636e+01 -9.15506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47395e+04 -1.52670e+04 -1.26018e+05 3.07452e+04 -9.52732e+04 Temperature Pressure (bar) Constr. rmsd 2.94092e+02 -9.03362e+01 1.93771e-04 DD step 11656499 load imb.: force 17.1% Step Time Lambda 11656500 233130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23821e+03 1.22934e+04 2.61900e+01 5.40261e+01 -9.13416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50227e+04 -1.52898e+04 -1.26042e+05 3.12214e+04 -9.48208e+04 Temperature Pressure (bar) Constr. rmsd 2.98648e+02 -3.78391e+00 2.08105e-04 DD step 11656999 load imb.: force 19.1% Step Time Lambda 11657000 233140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91304e+03 1.23848e+04 3.08313e+01 7.29959e+01 -9.17967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50712e+04 -1.51666e+04 -1.26633e+05 3.18951e+04 -9.47378e+04 Temperature Pressure (bar) Constr. rmsd 3.05092e+02 3.83166e+01 2.06927e-04 DD step 11657499 load imb.: force 17.6% Step Time Lambda 11657500 233150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08236e+03 1.22126e+04 2.59301e+01 6.42882e+01 -9.13390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43695e+04 -1.50765e+04 -1.25400e+05 3.11828e+04 -9.42171e+04 Temperature Pressure (bar) Constr. rmsd 2.98279e+02 -6.59817e+01 1.90777e-04 DD step 11657999 load imb.: force 21.1% Step Time Lambda 11658000 233160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93031e+03 1.23439e+04 2.78163e+01 7.31938e+01 -9.13208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47987e+04 -1.52362e+04 -1.25981e+05 3.13055e+04 -9.46750e+04 Temperature Pressure (bar) Constr. rmsd 2.99453e+02 -1.12677e+02 1.97136e-04 DD step 11658499 load imb.: force 16.8% Step Time Lambda 11658500 233170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00151e+03 1.21703e+04 2.32179e+01 6.03721e+01 -9.16103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48573e+04 -1.51268e+04 -1.26339e+05 3.09447e+04 -9.53942e+04 Temperature Pressure (bar) Constr. rmsd 2.96001e+02 3.62876e+01 1.99876e-04 DD step 11658999 load imb.: force 18.6% Step Time Lambda 11659000 233180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04367e+03 1.23282e+04 1.60016e+01 5.59577e+01 -9.08744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48601e+04 -1.52518e+04 -1.25542e+05 3.20017e+04 -9.35408e+04 Temperature Pressure (bar) Constr. rmsd 3.06112e+02 2.15953e+01 2.09310e-04 DD step 11659499 load imb.: force 19.1% Step Time Lambda 11659500 233190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01322e+03 1.21778e+04 3.50109e+01 4.27133e+01 -9.19304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42638e+04 -1.50860e+04 -1.26011e+05 3.15969e+04 -9.44145e+04 Temperature Pressure (bar) Constr. rmsd 3.02240e+02 -9.74995e+01 2.05207e-04 DD step 11659999 load imb.: force 18.5% Step Time Lambda 11660000 233200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29629e+03 1.21973e+04 3.00141e+01 7.46046e+01 -9.07567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45790e+04 -1.54140e+04 -1.25151e+05 3.17544e+04 -9.33970e+04 Temperature Pressure (bar) Constr. rmsd 3.03746e+02 -2.25230e+00 1.94530e-04 DD step 11660499 load imb.: force 18.3% Step Time Lambda 11660500 233210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06801e+03 1.23507e+04 3.04321e+01 5.18288e+01 -9.15627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52152e+04 -1.52795e+04 -1.26556e+05 3.10561e+04 -9.55004e+04 Temperature Pressure (bar) Constr. rmsd 2.97067e+02 -5.06441e+01 1.86136e-04 DD step 11660999 load imb.: force 17.8% Step Time Lambda 11661000 233220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01251e+03 1.23712e+04 3.03624e+01 8.17144e+01 -9.13501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47857e+04 -1.53220e+04 -1.25962e+05 3.14153e+04 -9.45466e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 -5.38117e+01 2.14341e-04 DD step 11661499 load imb.: force 18.9% Step Time Lambda 11661500 233230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26530e+03 1.22056e+04 3.34743e+01 4.84043e+01 -9.15100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48800e+04 -1.51922e+04 -1.26029e+05 3.05790e+04 -9.54504e+04 Temperature Pressure (bar) Constr. rmsd 2.92503e+02 4.70908e+01 1.89329e-04 DD step 11661999 load imb.: force 16.9% Step Time Lambda 11662000 233240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06212e+03 1.23164e+04 2.64558e+01 5.98054e+01 -9.09387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43956e+04 -1.51934e+04 -1.25063e+05 3.13740e+04 -9.36889e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 1.63280e+01 1.86524e-04 DD step 11662499 load imb.: force 16.4% Step Time Lambda 11662500 233250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09863e+03 1.23104e+04 2.71505e+01 6.51041e+01 -9.07487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52840e+04 -1.53234e+04 -1.25855e+05 3.16633e+04 -9.41915e+04 Temperature Pressure (bar) Constr. rmsd 3.02875e+02 1.30545e+02 2.02122e-04 DD step 11662999 load imb.: force 17.1% Step Time Lambda 11663000 233260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23264e+03 1.21710e+04 3.82924e+01 5.80752e+01 -9.08610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46385e+04 -1.52885e+04 -1.25288e+05 3.13568e+04 -9.39311e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 1.30138e+01 1.93213e-04 DD step 11663499 load imb.: force 20.3% Step Time Lambda 11663500 233270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01611e+03 1.22580e+04 2.68327e+01 5.10161e+01 -9.11531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46834e+04 -1.53152e+04 -1.25800e+05 3.14486e+04 -9.43512e+04 Temperature Pressure (bar) Constr. rmsd 3.00821e+02 2.41389e+01 2.03195e-04 DD step 11663999 load imb.: force 20.3% Step Time Lambda 11664000 233280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97187e+03 1.20689e+04 4.12663e+01 7.76253e+01 -9.16237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40979e+04 -1.51194e+04 -1.25681e+05 3.14587e+04 -9.42225e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 3.14125e+01 2.01564e-04 DD step 11664499 load imb.: force 19.6% Step Time Lambda 11664500 233290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17210e+03 1.21717e+04 2.75024e+01 5.87162e+01 -9.12625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52492e+04 -1.52488e+04 -1.26330e+05 3.15629e+04 -9.47676e+04 Temperature Pressure (bar) Constr. rmsd 3.01915e+02 7.65595e+00 2.00135e-04 DD step 11664999 load imb.: force 18.1% Step Time Lambda 11665000 233300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06714e+03 1.23120e+04 2.93281e+01 5.71610e+01 -9.09780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50157e+04 -1.51923e+04 -1.25720e+05 3.17612e+04 -9.39592e+04 Temperature Pressure (bar) Constr. rmsd 3.03811e+02 -3.97198e+01 1.95770e-04 DD step 11665499 load imb.: force 20.0% Step Time Lambda 11665500 233310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15163e+03 1.21204e+04 2.97511e+01 6.96110e+01 -9.13255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47970e+04 -1.52259e+04 -1.25977e+05 3.10810e+04 -9.48961e+04 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 5.85420e+01 1.92942e-04 DD step 11665999 load imb.: force 18.8% Step Time Lambda 11666000 233320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30883e+03 1.21302e+04 3.00765e+01 6.50201e+01 -9.08774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54629e+04 -1.53838e+04 -1.26190e+05 3.16972e+04 -9.44927e+04 Temperature Pressure (bar) Constr. rmsd 3.03199e+02 3.71247e+01 1.87276e-04 DD step 11666499 load imb.: force 18.5% Step Time Lambda 11666500 233330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21954e+03 1.21413e+04 2.45876e+01 4.66416e+01 -9.12067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44064e+04 -1.53197e+04 -1.25501e+05 3.11974e+04 -9.43033e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 1.82058e+01 1.94369e-04 DD step 11666999 load imb.: force 18.0% Step Time Lambda 11667000 233340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25256e+03 1.19122e+04 2.00766e+01 5.02509e+01 -9.07487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45783e+04 -1.52276e+04 -1.25320e+05 3.16097e+04 -9.37098e+04 Temperature Pressure (bar) Constr. rmsd 3.02362e+02 -2.28534e+01 2.01397e-04 DD step 11667499 load imb.: force 18.1% Step Time Lambda 11667500 233350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13439e+03 1.20653e+04 3.52241e+01 8.12144e+01 -9.06638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47839e+04 -1.51330e+04 -1.25265e+05 3.10365e+04 -9.42281e+04 Temperature Pressure (bar) Constr. rmsd 2.96879e+02 6.11664e+01 1.91075e-04 DD step 11667999 load imb.: force 18.4% Step Time Lambda 11668000 233360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12251e+03 1.23675e+04 2.27007e+01 5.29978e+01 -9.08546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47207e+04 -1.52485e+04 -1.25258e+05 3.13069e+04 -9.39511e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 -3.42898e+01 2.04795e-04 DD step 11668499 load imb.: force 18.9% Step Time Lambda 11668500 233370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05668e+03 1.23502e+04 4.55302e+01 5.00238e+01 -9.09679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50243e+04 -1.53380e+04 -1.25828e+05 3.15953e+04 -9.42325e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 2.48621e+01 2.04635e-04 DD step 11668999 load imb.: force 19.1% Step Time Lambda 11669000 233380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11797e+03 1.20845e+04 3.84568e+01 5.98706e+01 -9.12892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42892e+04 -1.52591e+04 -1.25537e+05 3.18029e+04 -9.37337e+04 Temperature Pressure (bar) Constr. rmsd 3.04210e+02 -2.61299e+01 2.00851e-04 DD step 11669499 load imb.: force 19.6% Step Time Lambda 11669500 233390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03443e+03 1.18219e+04 4.71718e+01 6.33228e+01 -9.11421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41122e+04 -1.49903e+04 -1.25278e+05 3.18465e+04 -9.34313e+04 Temperature Pressure (bar) Constr. rmsd 3.04627e+02 -2.98041e+01 1.95252e-04 DD step 11669999 load imb.: force 19.3% Step Time Lambda 11670000 233400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21080e+03 1.21767e+04 2.13031e+01 6.66050e+01 -9.12392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43704e+04 -1.52566e+04 -1.25391e+05 3.14293e+04 -9.39615e+04 Temperature Pressure (bar) Constr. rmsd 3.00636e+02 -2.03017e+01 2.07459e-04 DD step 11670499 load imb.: force 18.8% Step Time Lambda 11670500 233410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25057e+03 1.22592e+04 3.67319e+01 9.41826e+01 -9.06668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50317e+04 -1.53499e+04 -1.25408e+05 3.13471e+04 -9.40606e+04 Temperature Pressure (bar) Constr. rmsd 2.99850e+02 1.47712e+02 1.95552e-04 DD step 11670999 load imb.: force 19.1% Step Time Lambda 11671000 233420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20605e+03 1.20853e+04 2.48369e+01 6.21408e+01 -9.08848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43698e+04 -1.52879e+04 -1.25164e+05 3.17089e+04 -9.34551e+04 Temperature Pressure (bar) Constr. rmsd 3.03311e+02 -1.93905e+01 1.99161e-04 DD step 11671499 load imb.: force 20.5% Step Time Lambda 11671500 233430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94912e+03 1.19477e+04 3.18636e+01 7.51189e+01 -9.11675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41838e+04 -1.51199e+04 -1.25467e+05 3.15448e+04 -9.39226e+04 Temperature Pressure (bar) Constr. rmsd 3.01741e+02 -1.09477e+02 2.01566e-04 DD step 11671999 load imb.: force 20.8% Step Time Lambda 11672000 233440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01784e+03 1.23044e+04 2.88559e+01 4.14360e+01 -9.06637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56629e+04 -1.53371e+04 -1.26271e+05 3.12973e+04 -9.49739e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 5.50222e+01 1.93243e-04 DD step 11672499 load imb.: force 21.6% Step Time Lambda 11672500 233450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14186e+03 1.22784e+04 4.37335e+01 7.71739e+01 -9.07016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54209e+04 -1.53224e+04 -1.25904e+05 3.13421e+04 -9.45617e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 -1.68180e+01 1.87752e-04 DD step 11672999 load imb.: force 17.0% Step Time Lambda 11673000 233460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14292e+03 1.23471e+04 4.06178e+01 5.75488e+01 -9.09285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47279e+04 -1.53931e+04 -1.25461e+05 3.14374e+04 -9.40239e+04 Temperature Pressure (bar) Constr. rmsd 3.00714e+02 5.04271e+01 1.88842e-04 DD step 11673499 load imb.: force 17.4% Step Time Lambda 11673500 233470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18692e+03 1.22190e+04 2.26743e+01 6.13371e+01 -9.17676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47362e+04 -1.53683e+04 -1.26382e+05 3.11411e+04 -9.52411e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 -8.80190e+01 1.97373e-04 DD step 11673999 load imb.: force 19.2% Step Time Lambda 11674000 233480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03256e+03 1.22170e+04 1.69498e+01 8.39563e+01 -9.17060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46277e+04 -1.50284e+04 -1.26012e+05 3.15668e+04 -9.44449e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 8.55619e+00 1.90131e-04 DD step 11674499 load imb.: force 17.3% Step Time Lambda 11674500 233490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98018e+03 1.22857e+04 3.15077e+01 6.93553e+01 -9.17639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46527e+04 -1.53456e+04 -1.26395e+05 3.10793e+04 -9.53161e+04 Temperature Pressure (bar) Constr. rmsd 2.97289e+02 -2.59000e+01 1.83785e-04 DD step 11674999 load imb.: force 19.0% Step Time Lambda 11675000 233500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08741e+03 1.21536e+04 1.71261e+01 5.86606e+01 -9.11013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53382e+04 -1.52663e+04 -1.26389e+05 3.19423e+04 -9.44467e+04 Temperature Pressure (bar) Constr. rmsd 3.05543e+02 9.94534e+00 1.92917e-04 DD step 11675499 load imb.: force 19.1% Step Time Lambda 11675500 233510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92400e+03 1.20848e+04 2.80818e+01 6.49788e+01 -9.12933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48468e+04 -1.50632e+04 -1.26101e+05 3.10010e+04 -9.51005e+04 Temperature Pressure (bar) Constr. rmsd 2.96539e+02 1.67928e+01 1.93074e-04 DD step 11675999 load imb.: force 20.0% Step Time Lambda 11676000 233520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10767e+03 1.21438e+04 3.65141e+01 7.00182e+01 -9.08064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49563e+04 -1.52624e+04 -1.25667e+05 3.15848e+04 -9.40823e+04 Temperature Pressure (bar) Constr. rmsd 3.02124e+02 9.70839e+00 2.03111e-04 DD step 11676499 load imb.: force 19.1% Step Time Lambda 11676500 233530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02987e+03 1.21049e+04 1.40761e+01 7.21765e+01 -9.03814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51365e+04 -1.52280e+04 -1.25525e+05 3.11031e+04 -9.44219e+04 Temperature Pressure (bar) Constr. rmsd 2.97516e+02 -2.77381e+01 1.89263e-04 DD step 11676999 load imb.: force 17.1% Step Time Lambda 11677000 233540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07264e+03 1.20766e+04 4.22527e+01 5.61716e+01 -9.15758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45777e+04 -1.52237e+04 -1.26130e+05 3.15449e+04 -9.45846e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 -1.62859e+01 1.91615e-04 DD step 11677499 load imb.: force 17.5% Step Time Lambda 11677500 233550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07896e+03 1.21048e+04 4.96917e+01 4.17936e+01 -9.07718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45189e+04 -1.51093e+04 -1.25125e+05 3.16231e+04 -9.35017e+04 Temperature Pressure (bar) Constr. rmsd 3.02490e+02 8.23379e+01 1.98319e-04 DD step 11677999 load imb.: force 19.1% Step Time Lambda 11678000 233560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06723e+03 1.21823e+04 2.55714e+01 7.88905e+01 -9.05512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47356e+04 -1.52226e+04 -1.25155e+05 3.15487e+04 -9.36067e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 2.29750e+00 1.94655e-04 DD step 11678499 load imb.: force 19.2% Step Time Lambda 11678500 233570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10880e+03 1.22677e+04 2.85027e+01 5.49114e+01 -9.07894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48855e+04 -1.53099e+04 -1.25525e+05 3.08812e+04 -9.46437e+04 Temperature Pressure (bar) Constr. rmsd 2.95393e+02 -6.42938e+00 1.88514e-04 DD step 11678999 load imb.: force 18.5% Step Time Lambda 11679000 233580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19565e+03 1.23658e+04 2.47720e+01 6.20392e+01 -9.11434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57008e+04 -1.55443e+04 -1.26740e+05 3.11589e+04 -9.55813e+04 Temperature Pressure (bar) Constr. rmsd 2.98050e+02 -7.60148e+00 1.97887e-04 DD step 11679499 load imb.: force 17.8% Step Time Lambda 11679500 233590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99402e+03 1.24248e+04 1.79373e+01 6.63341e+01 -9.17019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55314e+04 -1.52674e+04 -1.26998e+05 3.12417e+04 -9.57560e+04 Temperature Pressure (bar) Constr. rmsd 2.98842e+02 6.37732e+01 2.07484e-04 DD step 11679999 load imb.: force 17.4% Step Time Lambda 11680000 233600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09009e+03 1.22505e+04 2.30867e+01 7.23380e+01 -9.13986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49083e+04 -1.52616e+04 -1.26132e+05 3.13474e+04 -9.47851e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 -3.46888e+01 2.04142e-04 DD step 11680499 load imb.: force 17.5% Step Time Lambda 11680500 233610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25717e+03 1.21425e+04 2.01978e+01 7.58872e+01 -9.08880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47605e+04 -1.51995e+04 -1.25352e+05 3.15496e+04 -9.38027e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 1.80112e+01 1.92188e-04 DD step 11680999 load imb.: force 18.1% Step Time Lambda 11681000 233620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10209e+03 1.22729e+04 3.17073e+01 6.85912e+01 -9.06505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48747e+04 -1.52709e+04 -1.25321e+05 3.16291e+04 -9.36917e+04 Temperature Pressure (bar) Constr. rmsd 3.02548e+02 -1.83901e+01 2.03539e-04 DD step 11681499 load imb.: force 18.5% Step Time Lambda 11681500 233630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16018e+03 1.23116e+04 2.16517e+01 7.97172e+01 -9.12032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45657e+04 -1.52551e+04 -1.25451e+05 3.16873e+04 -9.37636e+04 Temperature Pressure (bar) Constr. rmsd 3.03105e+02 -5.91211e+01 1.93964e-04 DD step 11681999 load imb.: force 17.8% Step Time Lambda 11682000 233640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05446e+03 1.22081e+04 2.22882e+01 7.06753e+01 -9.05985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52390e+04 -1.51693e+04 -1.25651e+05 3.15345e+04 -9.41167e+04 Temperature Pressure (bar) Constr. rmsd 3.01643e+02 -4.02996e+01 1.93271e-04 DD step 11682499 load imb.: force 20.1% Step Time Lambda 11682500 233650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01208e+03 1.22673e+04 2.03320e+01 5.96424e+01 -9.11321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52930e+04 -1.52026e+04 -1.26268e+05 3.09719e+04 -9.52964e+04 Temperature Pressure (bar) Constr. rmsd 2.96261e+02 7.16662e+01 1.98682e-04 DD step 11682999 load imb.: force 20.2% Step Time Lambda 11683000 233660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04536e+03 1.23278e+04 1.45117e+01 5.16592e+01 -9.13072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45369e+04 -1.52553e+04 -1.25660e+05 3.16099e+04 -9.40502e+04 Temperature Pressure (bar) Constr. rmsd 3.02364e+02 -1.16855e+01 2.04135e-04 DD step 11683499 load imb.: force 19.5% Step Time Lambda 11683500 233670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03380e+03 1.22789e+04 3.18441e+01 4.20959e+01 -9.12510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50143e+04 -1.52207e+04 -1.26099e+05 3.07925e+04 -9.53068e+04 Temperature Pressure (bar) Constr. rmsd 2.94545e+02 -4.18140e+01 1.82936e-04 DD step 11683999 load imb.: force 19.9% Step Time Lambda 11684000 233680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04166e+03 1.24554e+04 2.63392e+01 6.58557e+01 -9.09668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51974e+04 -1.53688e+04 -1.25944e+05 3.16716e+04 -9.42721e+04 Temperature Pressure (bar) Constr. rmsd 3.02955e+02 6.39732e+01 2.07444e-04 DD step 11684499 load imb.: force 18.5% Step Time Lambda 11684500 233690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90349e+03 1.22198e+04 3.77943e+01 7.57104e+01 -9.10784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44737e+04 -1.51816e+04 -1.25497e+05 3.14324e+04 -9.40645e+04 Temperature Pressure (bar) Constr. rmsd 3.00666e+02 -1.24234e+01 1.90884e-04 DD step 11684999 load imb.: force 18.4% Step Time Lambda 11685000 233700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95095e+03 1.20767e+04 2.09794e+01 6.68993e+01 -9.14662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48644e+04 -1.51078e+04 -1.26323e+05 3.14091e+04 -9.49139e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 6.27805e+01 1.95124e-04 DD step 11685499 load imb.: force 19.8% Step Time Lambda 11685500 233710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99386e+03 1.22587e+04 2.77718e+01 5.60921e+01 -9.10966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50803e+04 -1.52040e+04 -1.26045e+05 3.13046e+04 -9.47399e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 7.71717e+01 1.90902e-04 DD step 11685999 load imb.: force 18.4% Step Time Lambda 11686000 233720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99009e+03 1.22576e+04 2.42556e+01 6.49507e+01 -9.14414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47600e+04 -1.51987e+04 -1.26063e+05 3.16942e+04 -9.43690e+04 Temperature Pressure (bar) Constr. rmsd 3.03171e+02 -9.01328e+01 1.92892e-04 DD step 11686499 load imb.: force 16.1% Step Time Lambda 11686500 233730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31008e+03 1.21834e+04 2.45814e+01 5.51872e+01 -9.15250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46514e+04 -1.52339e+04 -1.25837e+05 3.10247e+04 -9.48123e+04 Temperature Pressure (bar) Constr. rmsd 2.96766e+02 3.26870e+01 1.90667e-04 DD step 11686999 load imb.: force 18.7% Step Time Lambda 11687000 233740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98059e+03 1.23353e+04 2.52580e+01 5.90400e+01 -9.14589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48248e+04 -1.51651e+04 -1.26049e+05 3.08860e+04 -9.51626e+04 Temperature Pressure (bar) Constr. rmsd 2.95440e+02 -6.95425e+01 1.83204e-04 DD step 11687499 load imb.: force 18.0% Step Time Lambda 11687500 233750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03730e+03 1.22098e+04 4.39133e+01 5.51262e+01 -9.15177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49411e+04 -1.51957e+04 -1.26308e+05 3.18460e+04 -9.44624e+04 Temperature Pressure (bar) Constr. rmsd 3.04623e+02 -1.67319e+00 2.12004e-04 DD step 11687999 load imb.: force 16.3% Step Time Lambda 11688000 233760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15059e+03 1.24467e+04 2.46218e+01 6.79260e+01 -9.20201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49072e+04 -1.52469e+04 -1.26484e+05 3.10858e+04 -9.53985e+04 Temperature Pressure (bar) Constr. rmsd 2.97350e+02 -4.98146e+01 1.95027e-04 DD step 11688499 load imb.: force 20.5% Step Time Lambda 11688500 233770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03510e+03 1.22899e+04 2.34009e+01 6.29448e+01 -9.14727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48309e+04 -1.53144e+04 -1.26207e+05 3.12100e+04 -9.49968e+04 Temperature Pressure (bar) Constr. rmsd 2.98539e+02 -5.77069e+01 1.92089e-04 DD step 11688999 load imb.: force 23.4% Step Time Lambda 11689000 233780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99097e+03 1.20876e+04 2.15877e+01 5.26525e+01 -9.07022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47477e+04 -1.51971e+04 -1.25494e+05 3.13059e+04 -9.41884e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 -3.07100e+01 1.85675e-04 DD step 11689499 load imb.: force 19.2% Step Time Lambda 11689500 233790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83909e+03 1.23517e+04 3.29851e+01 6.25832e+01 -9.16296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49329e+04 -1.53165e+04 -1.26593e+05 3.18807e+04 -9.47119e+04 Temperature Pressure (bar) Constr. rmsd 3.04954e+02 -1.73827e+00 2.14095e-04 DD step 11689999 load imb.: force 21.5% Step Time Lambda 11690000 233800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93820e+03 1.21405e+04 3.86641e+01 6.29778e+01 -9.07791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47140e+04 -1.52700e+04 -1.25583e+05 3.13345e+04 -9.42482e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 4.86858e+01 1.94098e-04 DD step 11690499 load imb.: force 16.5% Step Time Lambda 11690500 233810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03736e+03 1.24137e+04 2.91914e+01 5.73836e+01 -9.11274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54340e+04 -1.54295e+04 -1.26453e+05 3.11329e+04 -9.53203e+04 Temperature Pressure (bar) Constr. rmsd 2.97801e+02 1.70394e+01 1.91061e-04 DD step 11690999 load imb.: force 18.5% Step Time Lambda 11691000 233820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12003e+03 1.22125e+04 1.92585e+01 6.80301e+01 -9.08478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50221e+04 -1.53029e+04 -1.25753e+05 3.18416e+04 -9.39113e+04 Temperature Pressure (bar) Constr. rmsd 3.04581e+02 -4.08680e+01 1.86679e-04 DD step 11691499 load imb.: force 18.3% Step Time Lambda 11691500 233830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14209e+03 1.23389e+04 4.09310e+01 4.70369e+01 -9.08090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46293e+04 -1.53633e+04 -1.25233e+05 3.14835e+04 -9.37491e+04 Temperature Pressure (bar) Constr. rmsd 3.01155e+02 4.86997e+01 1.99963e-04 DD step 11691999 load imb.: force 19.7% Step Time Lambda 11692000 233840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01308e+03 1.25250e+04 2.23250e+01 5.21783e+01 -9.09702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50012e+04 -1.53490e+04 -1.25708e+05 3.10079e+04 -9.46998e+04 Temperature Pressure (bar) Constr. rmsd 2.96606e+02 6.75759e+01 2.00943e-04 DD step 11692499 load imb.: force 18.4% Step Time Lambda 11692500 233850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28327e+03 1.24500e+04 2.70453e+01 6.49786e+01 -9.07208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57948e+04 -1.54726e+04 -1.26163e+05 3.11966e+04 -9.49663e+04 Temperature Pressure (bar) Constr. rmsd 2.98410e+02 8.19961e+01 1.84334e-04 DD step 11692999 load imb.: force 16.5% Step Time Lambda 11693000 233860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12398e+03 1.23850e+04 2.20000e+01 6.30319e+01 -9.12238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49294e+04 -1.54293e+04 -1.25988e+05 3.12118e+04 -9.47766e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 -4.46931e+01 1.84861e-04 DD step 11693499 load imb.: force 17.0% Step Time Lambda 11693500 233870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38295e+03 1.22149e+04 3.06096e+01 5.45176e+01 -9.09955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47625e+04 -1.53481e+04 -1.25423e+05 3.15132e+04 -9.39099e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 7.63058e+00 1.86640e-04 DD step 11693999 load imb.: force 22.5% Step Time Lambda 11694000 233880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14538e+03 1.21547e+04 2.42574e+01 6.97565e+01 -9.10117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45506e+04 -1.53815e+04 -1.25550e+05 3.15185e+04 -9.40311e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 -5.91279e+00 1.96900e-04 DD step 11694499 load imb.: force 17.7% Step Time Lambda 11694500 233890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15698e+03 1.22210e+04 1.86182e+01 4.90364e+01 -9.13575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50858e+04 -1.53181e+04 -1.26316e+05 3.14118e+04 -9.49041e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 -9.92251e+01 1.95090e-04 DD step 11694999 load imb.: force 18.0% Step Time Lambda 11695000 233900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95055e+03 1.20624e+04 2.89301e+01 5.33281e+01 -9.12250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39829e+04 -1.50529e+04 -1.25166e+05 3.15088e+04 -9.36569e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 -1.08723e+01 1.93461e-04 DD step 11695499 load imb.: force 17.0% Step Time Lambda 11695500 233910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11811e+03 1.20731e+04 2.80818e+01 9.37639e+01 -9.13207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43157e+04 -1.52135e+04 -1.25537e+05 3.14621e+04 -9.40748e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 3.00983e+01 1.89939e-04 DD step 11695999 load imb.: force 19.0% Step Time Lambda 11696000 233920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04840e+03 1.24499e+04 2.76902e+01 4.01804e+01 -9.13048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47209e+04 -1.52302e+04 -1.25690e+05 3.13600e+04 -9.43296e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 -8.51607e+01 1.97242e-04 DD step 11696499 load imb.: force 23.4% Step Time Lambda 11696500 233930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04627e+03 1.19659e+04 3.62285e+01 9.07286e+01 -9.04794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46000e+04 -1.51741e+04 -1.25114e+05 3.18412e+04 -9.32732e+04 Temperature Pressure (bar) Constr. rmsd 3.04577e+02 -4.88251e+01 1.99440e-04 DD step 11696999 load imb.: force 21.3% Step Time Lambda 11697000 233940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05909e+03 1.23875e+04 4.12287e+01 6.88560e+01 -9.06551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47357e+04 -1.53235e+04 -1.25158e+05 3.15581e+04 -9.35994e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 5.85385e+01 1.90694e-04 DD step 11697499 load imb.: force 19.5% Step Time Lambda 11697500 233950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99964e+03 1.21252e+04 3.47816e+01 6.19115e+01 -9.08194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53224e+04 -1.51901e+04 -1.26110e+05 3.15244e+04 -9.45860e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 8.57832e+01 2.00059e-04 DD step 11697999 load imb.: force 20.4% Step Time Lambda 11698000 233960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14821e+03 1.20252e+04 1.38339e+01 5.64891e+01 -9.04298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46192e+04 -1.51639e+04 -1.24969e+05 3.12204e+04 -9.37487e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 1.12131e+01 1.89211e-04 DD step 11698499 load imb.: force 18.5% Step Time Lambda 11698500 233970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18501e+03 1.24301e+04 2.05863e+01 7.04521e+01 -9.07721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51394e+04 -1.54388e+04 -1.25644e+05 3.15983e+04 -9.40459e+04 Temperature Pressure (bar) Constr. rmsd 3.02253e+02 5.48416e+01 2.02026e-04 DD step 11698999 load imb.: force 23.2% Step Time Lambda 11699000 233980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01023e+03 1.22906e+04 2.66230e+01 5.98806e+01 -9.08202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47175e+04 -1.51345e+04 -1.25285e+05 3.11791e+04 -9.41058e+04 Temperature Pressure (bar) Constr. rmsd 2.98243e+02 -6.93168e+01 1.93996e-04 DD step 11699499 load imb.: force 20.4% Step Time Lambda 11699500 233990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04986e+03 1.23074e+04 3.91724e+01 7.08048e+01 -9.16735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50108e+04 -1.53014e+04 -1.26519e+05 3.13232e+04 -9.51953e+04 Temperature Pressure (bar) Constr. rmsd 2.99622e+02 -4.48870e+01 1.95875e-04 DD step 11699999 load imb.: force 18.1% Step Time Lambda 11700000 234000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11403e+03 1.21262e+04 2.24466e+01 7.19792e+01 -9.10134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48697e+04 -1.51895e+04 -1.25738e+05 3.16447e+04 -9.40934e+04 Temperature Pressure (bar) Constr. rmsd 3.02697e+02 -8.72406e+01 1.89096e-04 DD step 11700499 load imb.: force 18.4% Step Time Lambda 11700500 234010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09139e+03 1.23711e+04 1.98148e+01 5.40670e+01 -9.09469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47680e+04 -1.51943e+04 -1.25373e+05 3.10763e+04 -9.42965e+04 Temperature Pressure (bar) Constr. rmsd 2.97260e+02 4.09279e+01 1.94588e-04 DD step 11700999 load imb.: force 20.7% Step Time Lambda 11701000 234020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07709e+03 1.22601e+04 4.55541e+01 6.35588e+01 -9.09789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50544e+04 -1.52966e+04 -1.25884e+05 3.12662e+04 -9.46175e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 3.11851e+01 1.80283e-04 DD step 11701499 load imb.: force 17.1% Step Time Lambda 11701500 234030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01541e+03 1.23651e+04 3.26372e+01 6.02193e+01 -9.13362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43514e+04 -1.52325e+04 -1.25447e+05 3.09788e+04 -9.44680e+04 Temperature Pressure (bar) Constr. rmsd 2.96327e+02 -3.19416e+01 1.88079e-04 DD step 11701999 load imb.: force 23.1% Step Time Lambda 11702000 234040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99016e+03 1.19575e+04 4.04937e+01 5.77876e+01 -9.14765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42271e+04 -1.51395e+04 -1.25797e+05 3.14353e+04 -9.43619e+04 Temperature Pressure (bar) Constr. rmsd 3.00694e+02 2.92721e+00 1.90710e-04 DD step 11702499 load imb.: force 17.6% Step Time Lambda 11702500 234050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15342e+03 1.23223e+04 3.23360e+01 6.71587e+01 -9.12499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44320e+04 -1.53677e+04 -1.25474e+05 3.13678e+04 -9.41066e+04 Temperature Pressure (bar) Constr. rmsd 3.00049e+02 4.43307e+01 1.83813e-04 DD step 11702999 load imb.: force 18.2% Step Time Lambda 11703000 234060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13001e+03 1.22662e+04 2.99379e+01 5.99991e+01 -9.13236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51190e+04 -1.52743e+04 -1.26231e+05 3.19435e+04 -9.42872e+04 Temperature Pressure (bar) Constr. rmsd 3.05555e+02 -2.14350e+01 2.00543e-04 DD step 11703499 load imb.: force 18.9% Step Time Lambda 11703500 234070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05101e+03 1.17328e+04 3.09881e+01 5.90704e+01 -9.16356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36937e+04 -1.50624e+04 -1.25518e+05 3.09737e+04 -9.45442e+04 Temperature Pressure (bar) Constr. rmsd 2.96278e+02 2.54929e+01 1.94607e-04 DD step 11703999 load imb.: force 18.3% Step Time Lambda 11704000 234080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22412e+03 1.22420e+04 2.53664e+01 4.83559e+01 -9.05642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44467e+04 -1.51444e+04 -1.24615e+05 3.11534e+04 -9.34620e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 3.96892e+01 1.98079e-04 DD step 11704499 load imb.: force 19.8% Step Time Lambda 11704500 234090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04603e+03 1.22961e+04 3.12904e+01 7.63392e+01 -9.04555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48764e+04 -1.51444e+04 -1.25027e+05 3.11830e+04 -9.38435e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 -1.05249e+01 1.86812e-04 DD step 11704999 load imb.: force 20.1% Step Time Lambda 11705000 234100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21425e+03 1.22210e+04 2.66627e+01 9.01679e+01 -9.11687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44799e+04 -1.51842e+04 -1.25281e+05 3.16603e+04 -9.36204e+04 Temperature Pressure (bar) Constr. rmsd 3.02846e+02 2.99947e+01 2.07552e-04 DD step 11705499 load imb.: force 19.9% Step Time Lambda 11705500 234110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20347e+03 1.20832e+04 4.64917e+01 7.47875e+01 -9.09108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47212e+04 -1.52622e+04 -1.25486e+05 3.17206e+04 -9.37657e+04 Temperature Pressure (bar) Constr. rmsd 3.03423e+02 1.06963e+02 1.95367e-04 DD step 11705999 load imb.: force 20.0% Step Time Lambda 11706000 234120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09893e+03 1.22520e+04 4.26182e+01 7.84741e+01 -9.08392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49969e+04 -1.53769e+04 -1.25741e+05 3.15001e+04 -9.42409e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 -9.62642e+01 1.97365e-04 DD step 11706499 load imb.: force 18.4% Step Time Lambda 11706500 234130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21889e+03 1.23068e+04 2.77911e+01 8.45342e+01 -9.11760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50250e+04 -1.53224e+04 -1.25885e+05 3.15229e+04 -9.43626e+04 Temperature Pressure (bar) Constr. rmsd 3.01532e+02 -1.49301e+02 2.02640e-04 DD step 11706999 load imb.: force 17.1% Step Time Lambda 11707000 234140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10586e+03 1.21187e+04 2.88850e+01 5.58577e+01 -9.13851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47419e+04 -1.51541e+04 -1.25972e+05 3.14667e+04 -9.45051e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 5.79632e+01 2.00816e-04 DD step 11707499 load imb.: force 21.5% Step Time Lambda 11707500 234150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98878e+03 1.23094e+04 4.66207e+01 7.20554e+01 -9.11242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52943e+04 -1.52575e+04 -1.26259e+05 3.15844e+04 -9.46748e+04 Temperature Pressure (bar) Constr. rmsd 3.02120e+02 -6.85825e+01 1.92272e-04 DD step 11707999 load imb.: force 18.0% Step Time Lambda 11708000 234160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96182e+03 1.24687e+04 2.91682e+01 7.48918e+01 -9.05044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58911e+04 -1.53297e+04 -1.26191e+05 3.15343e+04 -9.46563e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 2.70909e+01 1.95936e-04 DD step 11708499 load imb.: force 19.9% Step Time Lambda 11708500 234170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07479e+03 1.22809e+04 3.67792e+01 6.04859e+01 -9.11082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48580e+04 -1.51554e+04 -1.25669e+05 3.15268e+04 -9.41419e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 -5.55316e+01 1.89825e-04 DD step 11708999 load imb.: force 19.0% Step Time Lambda 11709000 234180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02004e+03 1.24170e+04 3.97827e+01 5.99949e+01 -9.07536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49861e+04 -1.53739e+04 -1.25577e+05 3.13395e+04 -9.42372e+04 Temperature Pressure (bar) Constr. rmsd 2.99778e+02 -4.49655e+01 1.85007e-04 DD step 11709499 load imb.: force 18.9% Step Time Lambda 11709500 234190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19400e+03 1.24264e+04 3.11267e+01 6.78545e+01 -9.15677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46883e+04 -1.53377e+04 -1.25874e+05 3.10912e+04 -9.47830e+04 Temperature Pressure (bar) Constr. rmsd 2.97403e+02 -6.40516e+01 1.84983e-04 DD step 11709999 load imb.: force 20.2% Step Time Lambda 11710000 234200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10828e+03 1.23220e+04 4.13683e+01 9.66410e+01 -9.07404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44741e+04 -1.53080e+04 -1.24954e+05 3.12403e+04 -9.37140e+04 Temperature Pressure (bar) Constr. rmsd 2.98829e+02 -4.03245e+01 2.00535e-04 DD step 11710499 load imb.: force 19.2% Step Time Lambda 11710500 234210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08588e+03 1.24310e+04 1.84928e+01 5.83364e+01 -9.10593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46842e+04 -1.51179e+04 -1.25268e+05 3.13942e+04 -9.38734e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 -6.82739e+01 1.89386e-04 DD step 11710999 load imb.: force 18.5% Step Time Lambda 11711000 234220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96301e+03 1.22626e+04 2.66177e+01 7.52691e+01 -9.10645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49435e+04 -1.51434e+04 -1.25824e+05 3.14113e+04 -9.44126e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 4.21002e+01 1.87482e-04 DD step 11711499 load imb.: force 19.4% Step Time Lambda 11711500 234230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07722e+03 1.22391e+04 4.00908e+01 6.75143e+01 -9.15043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50893e+04 -1.52797e+04 -1.26449e+05 3.09755e+04 -9.54740e+04 Temperature Pressure (bar) Constr. rmsd 2.96295e+02 1.14477e+01 2.00770e-04 DD step 11711999 load imb.: force 18.9% Step Time Lambda 11712000 234240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12681e+03 1.22221e+04 4.86427e+01 8.39137e+01 -9.05350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50185e+04 -1.53076e+04 -1.25380e+05 3.13458e+04 -9.40339e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 4.14615e+01 1.91141e-04 DD step 11712499 load imb.: force 19.7% Step Time Lambda 11712500 234250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97173e+03 1.22441e+04 2.73358e+01 6.66138e+01 -9.08405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51350e+04 -1.53555e+04 -1.26021e+05 3.17514e+04 -9.42698e+04 Temperature Pressure (bar) Constr. rmsd 3.03717e+02 4.88894e+01 1.93433e-04 DD step 11712999 load imb.: force 19.0% Step Time Lambda 11713000 234260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08763e+03 1.21910e+04 3.06652e+01 6.88915e+01 -9.13572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48307e+04 -1.52185e+04 -1.26028e+05 3.12658e+04 -9.47625e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 7.13294e+01 2.00523e-04 Writing checkpoint, step 11713325 at Thu Nov 27 22:02:35 2014 DD step 11713499 load imb.: force 21.8% Step Time Lambda 11713500 234270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11085e+03 1.20571e+04 2.60092e+01 9.12226e+01 -9.15352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41885e+04 -1.50836e+04 -1.25522e+05 3.17310e+04 -9.37913e+04 Temperature Pressure (bar) Constr. rmsd 3.03522e+02 -9.81451e+01 2.07319e-04 DD step 11713999 load imb.: force 16.9% Step Time Lambda 11714000 234280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07651e+03 1.23156e+04 2.63249e+01 5.72180e+01 -9.09258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45212e+04 -1.51751e+04 -1.25146e+05 3.12428e+04 -9.39036e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 1.37024e+01 1.93336e-04 DD step 11714499 load imb.: force 17.0% Step Time Lambda 11714500 234290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17039e+03 1.22193e+04 3.27263e+01 6.46455e+01 -9.09244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43889e+04 -1.53268e+04 -1.25153e+05 3.09510e+04 -9.42020e+04 Temperature Pressure (bar) Constr. rmsd 2.96061e+02 1.05469e+00 1.96348e-04 DD step 11714999 load imb.: force 22.8% Step Time Lambda 11715000 234300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03795e+03 1.23549e+04 3.58250e+01 5.21210e+01 -9.09983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53084e+04 -1.53033e+04 -1.26129e+05 3.08398e+04 -9.52894e+04 Temperature Pressure (bar) Constr. rmsd 2.94998e+02 -9.33335e+00 1.89665e-04 DD step 11715499 load imb.: force 18.3% Step Time Lambda 11715500 234310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88347e+03 1.23360e+04 2.73204e+01 6.45894e+01 -9.04953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48840e+04 -1.51779e+04 -1.25246e+05 3.13128e+04 -9.39331e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 -4.29496e+01 2.06648e-04 DD step 11715999 load imb.: force 22.4% Step Time Lambda 11716000 234320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98476e+03 1.21931e+04 3.08882e+01 7.70584e+01 -9.07851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50603e+04 -1.51980e+04 -1.25758e+05 3.14785e+04 -9.42791e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 5.84882e+01 1.99769e-04 DD step 11716499 load imb.: force 16.9% Step Time Lambda 11716500 234330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08825e+03 1.23214e+04 3.03604e+01 8.51111e+01 -9.06558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46446e+04 -1.52673e+04 -1.25043e+05 3.12775e+04 -9.37650e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 -8.60722e+01 1.99025e-04 DD step 11716999 load imb.: force 17.5% Step Time Lambda 11717000 234340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15746e+03 1.20158e+04 2.43125e+01 4.15788e+01 -9.06551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41723e+04 -1.51784e+04 -1.24767e+05 3.13923e+04 -9.33744e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 1.62202e+01 1.94389e-04 DD step 11717499 load imb.: force 17.5% Step Time Lambda 11717500 234350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96898e+03 1.23612e+04 2.19099e+01 7.30566e+01 -9.09610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45738e+04 -1.51075e+04 -1.25217e+05 3.10306e+04 -9.41866e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 -9.41352e+01 1.88290e-04 DD step 11717999 load imb.: force 16.4% Step Time Lambda 11718000 234360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33752e+03 1.23133e+04 3.11192e+01 7.43345e+01 -9.18728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43933e+04 -1.52614e+04 -1.25771e+05 3.19545e+04 -9.38167e+04 Temperature Pressure (bar) Constr. rmsd 3.05660e+02 -3.56981e+01 2.14626e-04 DD step 11718499 load imb.: force 17.9% Step Time Lambda 11718500 234370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98507e+03 1.24494e+04 2.04653e+01 7.46833e+01 -9.13355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49153e+04 -1.51410e+04 -1.25862e+05 3.12700e+04 -9.45921e+04 Temperature Pressure (bar) Constr. rmsd 2.99113e+02 3.44585e+01 1.92265e-04 DD step 11718999 load imb.: force 19.7% Step Time Lambda 11719000 234380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15166e+03 1.20223e+04 4.13074e+01 4.70239e+01 -9.12874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46925e+04 -1.53396e+04 -1.26057e+05 3.13936e+04 -9.46636e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 -2.47810e+01 1.95422e-04 DD step 11719499 load imb.: force 19.1% Step Time Lambda 11719500 234390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91144e+03 1.23227e+04 2.06491e+01 6.97255e+01 -9.11174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46303e+04 -1.52712e+04 -1.25695e+05 3.14427e+04 -9.42518e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 -1.06582e+01 2.01335e-04 DD step 11719999 load imb.: force 19.4% Step Time Lambda 11720000 234400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14241e+03 1.24565e+04 2.35529e+01 5.55261e+01 -9.03379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46633e+04 -1.53403e+04 -1.24664e+05 3.12656e+04 -9.33981e+04 Temperature Pressure (bar) Constr. rmsd 2.99071e+02 -5.49769e+01 1.85968e-04 DD step 11720499 load imb.: force 17.9% Step Time Lambda 11720500 234410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09515e+03 1.21171e+04 3.53775e+01 9.22535e+01 -9.09313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43977e+04 -1.51194e+04 -1.25108e+05 3.16050e+04 -9.35035e+04 Temperature Pressure (bar) Constr. rmsd 3.02317e+02 -4.23212e+01 1.94910e-04 DD step 11720999 load imb.: force 18.8% Step Time Lambda 11721000 234420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88209e+03 1.21398e+04 2.27636e+01 6.80819e+01 -9.10671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57989e+04 -1.52188e+04 -1.26972e+05 3.12665e+04 -9.57056e+04 Temperature Pressure (bar) Constr. rmsd 2.99080e+02 9.62611e+01 1.90866e-04 DD step 11721499 load imb.: force 17.1% Step Time Lambda 11721500 234430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03200e+03 1.24269e+04 3.48342e+01 6.22315e+01 -9.11149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54353e+04 -1.53738e+04 -1.26368e+05 3.12325e+04 -9.51356e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 2.44195e+01 1.90169e-04 DD step 11721999 load imb.: force 17.9% Step Time Lambda 11722000 234440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98056e+03 1.22823e+04 4.88491e+01 5.60218e+01 -9.10111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46731e+04 -1.53066e+04 -1.25623e+05 3.11271e+04 -9.44960e+04 Temperature Pressure (bar) Constr. rmsd 2.97746e+02 -2.30960e+01 1.90024e-04 DD step 11722499 load imb.: force 20.5% Step Time Lambda 11722500 234450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01879e+03 1.22305e+04 2.46237e+01 6.17541e+01 -9.08567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51953e+04 -1.53465e+04 -1.26063e+05 3.12110e+04 -9.48519e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 -2.72180e+01 2.17168e-04 DD step 11722999 load imb.: force 20.5% Step Time Lambda 11723000 234460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06266e+03 1.22681e+04 4.50567e+01 7.74193e+01 -9.11655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46193e+04 -1.52813e+04 -1.25613e+05 3.15471e+04 -9.40657e+04 Temperature Pressure (bar) Constr. rmsd 3.01764e+02 -3.21745e+01 1.92002e-04 DD step 11723499 load imb.: force 17.8% Step Time Lambda 11723500 234470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10283e+03 1.21850e+04 2.82851e+01 4.94744e+01 -9.07314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47905e+04 -1.51211e+04 -1.25277e+05 3.14996e+04 -9.37779e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 2.65296e+01 2.06160e-04 DD step 11723999 load imb.: force 24.5% Step Time Lambda 11724000 234480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06830e+03 1.24031e+04 4.66096e+01 5.30527e+01 -9.08721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54043e+04 -1.53235e+04 -1.26029e+05 3.18279e+04 -9.42010e+04 Temperature Pressure (bar) Constr. rmsd 3.04449e+02 -2.34272e+01 1.97400e-04 DD step 11724499 load imb.: force 19.1% Step Time Lambda 11724500 234490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99421e+03 1.23486e+04 3.53567e+01 6.36677e+01 -9.07292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50857e+04 -1.52420e+04 -1.25615e+05 3.19122e+04 -9.37029e+04 Temperature Pressure (bar) Constr. rmsd 3.05255e+02 1.67400e+02 1.99732e-04 DD step 11724999 load imb.: force 19.9% Step Time Lambda 11725000 234500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14887e+03 1.24411e+04 2.20886e+01 6.39758e+01 -9.06588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51127e+04 -1.54282e+04 -1.25524e+05 3.13063e+04 -9.42173e+04 Temperature Pressure (bar) Constr. rmsd 2.99460e+02 -8.54772e+00 1.96459e-04 DD step 11725499 load imb.: force 18.4% Step Time Lambda 11725500 234510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07598e+03 1.22614e+04 2.96221e+01 6.34042e+01 -9.03730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47226e+04 -1.52347e+04 -1.24900e+05 3.10812e+04 -9.38187e+04 Temperature Pressure (bar) Constr. rmsd 2.97307e+02 -1.34391e+02 1.95806e-04 DD step 11725999 load imb.: force 20.2% Step Time Lambda 11726000 234520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12119e+03 1.22274e+04 3.08835e+01 7.00255e+01 -9.13323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51484e+04 -1.52049e+04 -1.26236e+05 3.13247e+04 -9.49114e+04 Temperature Pressure (bar) Constr. rmsd 2.99636e+02 1.37697e+02 2.11239e-04 DD step 11726499 load imb.: force 21.7% Step Time Lambda 11726500 234530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02303e+03 1.20777e+04 2.81695e+01 5.47166e+01 -9.15264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41984e+04 -1.51251e+04 -1.25666e+05 3.15637e+04 -9.41026e+04 Temperature Pressure (bar) Constr. rmsd 3.01922e+02 1.02971e+02 1.96740e-04 DD step 11726999 load imb.: force 19.6% Step Time Lambda 11727000 234540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13898e+03 1.21888e+04 4.90132e+01 6.81923e+01 -9.07907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48247e+04 -1.52879e+04 -1.25458e+05 3.12982e+04 -9.41601e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 6.31138e+01 1.87236e-04 DD step 11727499 load imb.: force 19.7% Step Time Lambda 11727500 234550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23712e+03 1.20840e+04 2.70409e+01 7.44253e+01 -9.10441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48204e+04 -1.51424e+04 -1.25584e+05 3.13699e+04 -9.42143e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 6.35024e+01 1.88348e-04 DD step 11727999 load imb.: force 16.2% Step Time Lambda 11728000 234560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09420e+03 1.21684e+04 2.90630e+01 6.13857e+01 -9.08145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48319e+04 -1.52464e+04 -1.25540e+05 3.19137e+04 -9.36262e+04 Temperature Pressure (bar) Constr. rmsd 3.05270e+02 2.12177e+01 2.03098e-04 DD step 11728499 load imb.: force 18.5% Step Time Lambda 11728500 234570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19817e+03 1.21169e+04 3.24280e+01 6.18598e+01 -9.13224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46596e+04 -1.52437e+04 -1.25816e+05 3.12197e+04 -9.45966e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 3.52014e+01 2.01792e-04 DD step 11728999 load imb.: force 19.6% Step Time Lambda 11729000 234580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94466e+03 1.22908e+04 2.93575e+01 7.81880e+01 -9.11690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53467e+04 -1.53594e+04 -1.26532e+05 3.12126e+04 -9.53195e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 8.02863e+00 1.99137e-04 DD step 11729499 load imb.: force 18.8% Step Time Lambda 11729500 234590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27026e+03 1.24535e+04 1.64672e+01 6.61436e+01 -9.16294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46336e+04 -1.54653e+04 -1.25922e+05 3.14271e+04 -9.44948e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 -4.80298e+01 1.93852e-04 DD step 11729999 load imb.: force 20.7% Step Time Lambda 11730000 234600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09407e+03 1.21425e+04 2.24623e+01 7.68474e+01 -9.12764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47177e+04 -1.52520e+04 -1.25910e+05 3.17563e+04 -9.41540e+04 Temperature Pressure (bar) Constr. rmsd 3.03765e+02 1.87141e+01 2.09546e-04 DD step 11730499 load imb.: force 18.5% Step Time Lambda 11730500 234610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09975e+03 1.22923e+04 2.64595e+01 5.08969e+01 -9.05816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53482e+04 -1.53633e+04 -1.25824e+05 3.14496e+04 -9.43741e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 4.31945e+01 1.87070e-04 DD step 11730999 load imb.: force 19.9% Step Time Lambda 11731000 234620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19586e+03 1.22108e+04 1.96202e+01 4.82462e+01 -9.12679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48745e+04 -1.52475e+04 -1.25915e+05 3.10466e+04 -9.48689e+04 Temperature Pressure (bar) Constr. rmsd 2.96976e+02 7.75108e+01 1.88784e-04 DD step 11731499 load imb.: force 17.9% Step Time Lambda 11731500 234630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97928e+03 1.22286e+04 3.61474e+01 7.25747e+01 -9.13557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47672e+04 -1.51799e+04 -1.25986e+05 3.16052e+04 -9.43810e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 4.61665e+01 2.03111e-04 DD step 11731999 load imb.: force 20.3% Step Time Lambda 11732000 234640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11783e+03 1.21979e+04 2.44865e+01 6.77753e+01 -9.13048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47830e+04 -1.52109e+04 -1.25891e+05 3.18158e+04 -9.40748e+04 Temperature Pressure (bar) Constr. rmsd 3.04334e+02 7.38607e+01 2.05114e-04 DD step 11732499 load imb.: force 21.0% Step Time Lambda 11732500 234650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05916e+03 1.23193e+04 4.41354e+01 5.93701e+01 -9.14593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46933e+04 -1.50804e+04 -1.25751e+05 3.15524e+04 -9.41985e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 -2.45093e+01 1.92772e-04 DD step 11732999 load imb.: force 18.6% Step Time Lambda 11733000 234660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07120e+03 1.21778e+04 5.12716e+01 7.76348e+01 -9.10935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46649e+04 -1.50182e+04 -1.25399e+05 3.13630e+04 -9.40356e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 -4.18361e+00 1.94110e-04 DD step 11733499 load imb.: force 18.6% Step Time Lambda 11733500 234670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09867e+03 1.23994e+04 3.42481e+01 5.53888e+01 -9.08891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48207e+04 -1.54012e+04 -1.25523e+05 3.13807e+04 -9.41425e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 -8.73307e+01 2.02824e-04 DD step 11733999 load imb.: force 19.7% Step Time Lambda 11734000 234680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02538e+03 1.24636e+04 3.28811e+01 6.66971e+01 -9.08046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.61190e+04 -1.54798e+04 -1.26815e+05 3.16211e+04 -9.51937e+04 Temperature Pressure (bar) Constr. rmsd 3.02471e+02 5.99531e+01 2.16422e-04 DD step 11734499 load imb.: force 22.4% Step Time Lambda 11734500 234690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18916e+03 1.23618e+04 2.88783e+01 5.91729e+01 -9.08096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52701e+04 -1.53770e+04 -1.25818e+05 3.14925e+04 -9.43252e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 -3.29108e+01 2.04381e-04 DD step 11734999 load imb.: force 24.5% Step Time Lambda 11735000 234700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99423e+03 1.24415e+04 2.19325e+01 5.60774e+01 -9.09906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52593e+04 -1.53077e+04 -1.26044e+05 3.14805e+04 -9.45633e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 -3.38765e+01 1.98323e-04 DD step 11735499 load imb.: force 18.9% Step Time Lambda 11735500 234710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16467e+03 1.23424e+04 2.79882e+01 4.58296e+01 -9.11346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44823e+04 -1.52080e+04 -1.25244e+05 3.12804e+04 -9.39636e+04 Temperature Pressure (bar) Constr. rmsd 2.99213e+02 -1.26792e+02 2.08163e-04 DD step 11735999 load imb.: force 18.7% Step Time Lambda 11736000 234720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20545e+03 1.24234e+04 2.03201e+01 6.47648e+01 -9.11195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46601e+04 -1.53347e+04 -1.25400e+05 3.13520e+04 -9.40484e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 -5.87179e+00 2.02065e-04 DD step 11736499 load imb.: force 20.9% Step Time Lambda 11736500 234730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96913e+03 1.23623e+04 3.76999e+01 4.20526e+01 -9.11716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41673e+04 -1.51909e+04 -1.25119e+05 3.11911e+04 -9.39275e+04 Temperature Pressure (bar) Constr. rmsd 2.98358e+02 -7.44492e-01 1.99932e-04 DD step 11736999 load imb.: force 18.6% Step Time Lambda 11737000 234740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90573e+03 1.21243e+04 2.60868e+01 2.97178e+01 -9.07060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41965e+04 -1.51672e+04 -1.24984e+05 3.16259e+04 -9.33580e+04 Temperature Pressure (bar) Constr. rmsd 3.02517e+02 -3.43709e+01 2.01127e-04 DD step 11737499 load imb.: force 17.7% Step Time Lambda 11737500 234750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01475e+03 1.22031e+04 3.67528e+01 7.39409e+01 -9.12562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47593e+04 -1.52265e+04 -1.25913e+05 3.12759e+04 -9.46376e+04 Temperature Pressure (bar) Constr. rmsd 2.99169e+02 5.61636e+01 1.96082e-04 DD step 11737999 load imb.: force 19.4% Step Time Lambda 11738000 234760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85053e+03 1.22540e+04 3.95808e+01 5.21456e+01 -9.07578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50897e+04 -1.51474e+04 -1.25799e+05 3.10544e+04 -9.47441e+04 Temperature Pressure (bar) Constr. rmsd 2.97050e+02 4.11454e+01 1.76587e-04 DD step 11738499 load imb.: force 18.7% Step Time Lambda 11738500 234770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89027e+03 1.22962e+04 2.42812e+01 5.30506e+01 -9.10867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44838e+04 -1.52575e+04 -1.25564e+05 3.14313e+04 -9.41330e+04 Temperature Pressure (bar) Constr. rmsd 3.00655e+02 -3.22817e+01 1.94547e-04 DD step 11738999 load imb.: force 18.8% Step Time Lambda 11739000 234780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95365e+03 1.22502e+04 3.04714e+01 4.87797e+01 -9.11467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49334e+04 -1.51907e+04 -1.25988e+05 3.15480e+04 -9.44398e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 4.79889e+01 1.96524e-04 DD step 11739499 load imb.: force 19.2% Step Time Lambda 11739500 234790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81194e+03 1.21081e+04 3.09258e+01 7.49155e+01 -9.09041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53628e+04 -1.52666e+04 -1.26508e+05 3.10295e+04 -9.54781e+04 Temperature Pressure (bar) Constr. rmsd 2.96812e+02 3.40693e-01 1.93914e-04 DD step 11739999 load imb.: force 21.1% Step Time Lambda 11740000 234800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12103e+03 1.22256e+04 3.93559e+01 5.96370e+01 -9.09182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52060e+04 -1.51790e+04 -1.25858e+05 3.15672e+04 -9.42905e+04 Temperature Pressure (bar) Constr. rmsd 3.01955e+02 -5.71015e+01 2.02732e-04 DD step 11740499 load imb.: force 21.3% Step Time Lambda 11740500 234810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97170e+03 1.22411e+04 2.27225e+01 8.07328e+01 -9.10464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41423e+04 -1.52217e+04 -1.25094e+05 3.14427e+04 -9.36515e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 -2.87025e+01 1.94706e-04 DD step 11740999 load imb.: force 17.8% Step Time Lambda 11741000 234820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07678e+03 1.23963e+04 2.77772e+01 7.38940e+01 -9.09129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51527e+04 -1.53601e+04 -1.25851e+05 3.15372e+04 -9.43138e+04 Temperature Pressure (bar) Constr. rmsd 3.01669e+02 4.98387e+01 1.85697e-04 DD step 11741499 load imb.: force 17.4% Step Time Lambda 11741500 234830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98207e+03 1.19998e+04 2.18411e+01 6.33000e+01 -9.08901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47734e+04 -1.51361e+04 -1.25733e+05 3.13401e+04 -9.43925e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 -7.39357e+00 1.98991e-04 DD step 11741999 load imb.: force 19.5% Step Time Lambda 11742000 234840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80731e+03 1.21590e+04 2.49294e+01 5.61463e+01 -9.07151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45536e+04 -1.51322e+04 -1.25354e+05 3.17478e+04 -9.36057e+04 Temperature Pressure (bar) Constr. rmsd 3.03684e+02 -9.82158e+00 1.99713e-04 DD step 11742499 load imb.: force 21.6% Step Time Lambda 11742500 234850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17785e+03 1.24205e+04 5.36631e+01 4.42746e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56462e+04 -1.53469e+04 -1.26272e+05 3.09751e+04 -9.52966e+04 Temperature Pressure (bar) Constr. rmsd 2.96292e+02 1.92076e+00 1.97887e-04 DD step 11742999 load imb.: force 17.8% Step Time Lambda 11743000 234860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08137e+03 1.23270e+04 1.93050e+01 8.18591e+01 -9.13019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43901e+04 -1.52301e+04 -1.25413e+05 3.14409e+04 -9.39717e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 5.82315e+01 2.00233e-04 DD step 11743499 load imb.: force 25.5% Step Time Lambda 11743500 234870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27411e+03 1.24108e+04 4.02451e+01 4.25559e+01 -9.08796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46329e+04 -1.53465e+04 -1.25091e+05 3.12441e+04 -9.38472e+04 Temperature Pressure (bar) Constr. rmsd 2.98865e+02 -6.97480e+01 1.88195e-04 DD step 11743999 load imb.: force 19.6% Step Time Lambda 11744000 234880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11175e+03 1.23078e+04 4.54520e+01 5.23200e+01 -9.08407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52250e+04 -1.54219e+04 -1.25970e+05 3.14759e+04 -9.44943e+04 Temperature Pressure (bar) Constr. rmsd 3.01082e+02 -1.59733e+00 1.98813e-04 DD step 11744499 load imb.: force 20.4% Step Time Lambda 11744500 234890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04520e+03 1.22098e+04 2.55547e+01 5.99878e+01 -9.13866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47917e+04 -1.53724e+04 -1.26210e+05 3.17617e+04 -9.44484e+04 Temperature Pressure (bar) Constr. rmsd 3.03816e+02 -9.15414e+01 2.06303e-04 DD step 11744999 load imb.: force 20.3% Step Time Lambda 11745000 234900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10340e+03 1.19942e+04 3.10360e+01 6.37410e+01 -9.05833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43263e+04 -1.50790e+04 -1.24796e+05 3.16402e+04 -9.31560e+04 Temperature Pressure (bar) Constr. rmsd 3.02653e+02 -2.85561e+01 1.93271e-04 DD step 11745499 load imb.: force 20.2% Step Time Lambda 11745500 234910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15387e+03 1.22935e+04 3.66188e+01 6.26939e+01 -9.07882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50254e+04 -1.54137e+04 -1.25681e+05 3.10038e+04 -9.46768e+04 Temperature Pressure (bar) Constr. rmsd 2.96567e+02 -3.75868e-01 1.95948e-04 DD step 11745999 load imb.: force 19.1% Step Time Lambda 11746000 234920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15463e+03 1.22585e+04 2.49439e+01 6.13297e+01 -9.05792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52374e+04 -1.53926e+04 -1.25710e+05 3.13067e+04 -9.44031e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 1.71302e+01 1.91840e-04 DD step 11746499 load imb.: force 20.0% Step Time Lambda 11746500 234930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12150e+03 1.20682e+04 2.94817e+01 6.19120e+01 -9.15990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44649e+04 -1.52273e+04 -1.26010e+05 3.12902e+04 -9.47200e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 2.36306e+01 2.07265e-04 DD step 11746999 load imb.: force 19.2% Step Time Lambda 11747000 234940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00299e+03 1.21905e+04 2.60192e+01 6.94306e+01 -9.11115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50440e+04 -1.52650e+04 -1.26132e+05 3.12874e+04 -9.48441e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 -4.98538e+01 1.87312e-04 DD step 11747499 load imb.: force 19.4% Step Time Lambda 11747500 234950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16495e+03 1.19247e+04 1.98918e+01 8.27368e+01 -9.09038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41743e+04 -1.52861e+04 -1.25172e+05 3.13069e+04 -9.38651e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 -3.27107e+01 1.92332e-04 DD step 11747999 load imb.: force 17.6% Step Time Lambda 11748000 234960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19607e+03 1.21737e+04 2.31910e+01 4.93480e+01 -9.08601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46650e+04 -1.54280e+04 -1.25511e+05 3.14254e+04 -9.40853e+04 Temperature Pressure (bar) Constr. rmsd 3.00600e+02 1.61975e+01 1.92772e-04 DD step 11748499 load imb.: force 21.2% Step Time Lambda 11748500 234970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98794e+03 1.24159e+04 3.35767e+01 6.98105e+01 -9.04242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55047e+04 -1.52071e+04 -1.25629e+05 3.16094e+04 -9.40195e+04 Temperature Pressure (bar) Constr. rmsd 3.02360e+02 -4.59355e+00 1.94460e-04 DD step 11748999 load imb.: force 21.4% Step Time Lambda 11749000 234980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88726e+03 1.24384e+04 3.39245e+01 5.49065e+01 -9.09778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46434e+04 -1.52665e+04 -1.25473e+05 3.13562e+04 -9.41170e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 -8.48254e+00 1.94243e-04 DD step 11749499 load imb.: force 19.5% Step Time Lambda 11749500 234990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98327e+03 1.21314e+04 3.98993e+01 9.30564e+01 -9.10232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48907e+04 -1.52604e+04 -1.25927e+05 3.15387e+04 -9.43880e+04 Temperature Pressure (bar) Constr. rmsd 3.01683e+02 -1.92279e+01 1.85733e-04 DD step 11749999 load imb.: force 19.3% Step Time Lambda 11750000 235000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20583e+03 1.21620e+04 1.98477e+01 8.01870e+01 -9.10300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50252e+04 -1.53310e+04 -1.25918e+05 3.08180e+04 -9.51004e+04 Temperature Pressure (bar) Constr. rmsd 2.94789e+02 1.79011e+01 1.91967e-04 DD step 11750499 load imb.: force 19.3% Step Time Lambda 11750500 235010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21604e+03 1.25671e+04 2.07075e+01 5.01138e+01 -9.05897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53216e+04 -1.55890e+04 -1.25646e+05 3.14940e+04 -9.41522e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 -5.56459e+01 1.96414e-04 DD step 11750999 load imb.: force 18.6% Step Time Lambda 11751000 235020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94472e+03 1.21398e+04 3.38572e+01 5.99277e+01 -9.03921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48029e+04 -1.50902e+04 -1.25107e+05 3.14569e+04 -9.36500e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 5.94825e+00 1.88201e-04 DD step 11751499 load imb.: force 20.8% Step Time Lambda 11751500 235030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83695e+03 1.23026e+04 2.77015e+01 5.97644e+01 -9.05811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46068e+04 -1.51357e+04 -1.25097e+05 3.13744e+04 -9.37222e+04 Temperature Pressure (bar) Constr. rmsd 3.00112e+02 -3.57637e+01 1.96644e-04 DD step 11751999 load imb.: force 17.2% Step Time Lambda 11752000 235040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11076e+03 1.23859e+04 2.75498e+01 8.28263e+01 -9.12177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45735e+04 -1.53716e+04 -1.25556e+05 3.11307e+04 -9.44250e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 -9.71938e+00 1.95525e-04 DD step 11752499 load imb.: force 19.2% Step Time Lambda 11752500 235050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12556e+03 1.22070e+04 3.73388e+01 3.94577e+01 -9.12910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41509e+04 -1.50922e+04 -1.25125e+05 3.13261e+04 -9.37987e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 2.03251e+01 1.86359e-04 DD step 11752999 load imb.: force 20.2% Step Time Lambda 11753000 235060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12598e+03 1.23231e+04 3.49093e+01 6.22450e+01 -9.08755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48709e+04 -1.52983e+04 -1.25498e+05 3.10748e+04 -9.44237e+04 Temperature Pressure (bar) Constr. rmsd 2.97245e+02 -3.30481e+01 2.02613e-04 DD step 11753499 load imb.: force 17.7% Step Time Lambda 11753500 235070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02986e+03 1.21333e+04 1.64168e+01 7.11070e+01 -9.10523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48355e+04 -1.52566e+04 -1.25894e+05 3.17995e+04 -9.40942e+04 Temperature Pressure (bar) Constr. rmsd 3.04177e+02 -1.51452e+01 2.11496e-04 DD step 11753999 load imb.: force 23.2% Step Time Lambda 11754000 235080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13179e+03 1.22245e+04 4.88420e+01 6.40609e+01 -9.05905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47447e+04 -1.53407e+04 -1.25207e+05 3.15851e+04 -9.36215e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 4.96350e+01 2.02391e-04 DD step 11754499 load imb.: force 18.8% Step Time Lambda 11754500 235090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21681e+03 1.22409e+04 4.82162e+01 3.98051e+01 -9.05873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43249e+04 -1.53462e+04 -1.24713e+05 3.13206e+04 -9.33921e+04 Temperature Pressure (bar) Constr. rmsd 2.99597e+02 -1.33892e+02 2.00022e-04 DD step 11754999 load imb.: force 16.1% Step Time Lambda 11755000 235100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03655e+03 1.23209e+04 2.35912e+01 5.46274e+01 -9.18106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48661e+04 -1.52055e+04 -1.26446e+05 3.11911e+04 -9.52554e+04 Temperature Pressure (bar) Constr. rmsd 2.98358e+02 2.56304e+01 1.88206e-04 DD step 11755499 load imb.: force 20.7% Step Time Lambda 11755500 235110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11744e+03 1.23104e+04 1.67490e+01 5.97009e+01 -9.07151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45622e+04 -1.51394e+04 -1.24913e+05 3.10087e+04 -9.39038e+04 Temperature Pressure (bar) Constr. rmsd 2.96613e+02 -3.53249e+01 2.10529e-04 DD step 11755999 load imb.: force 18.4% Step Time Lambda 11756000 235120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08276e+03 1.23215e+04 2.98517e+01 7.93500e+01 -9.07238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53547e+04 -1.53982e+04 -1.25963e+05 3.09649e+04 -9.49983e+04 Temperature Pressure (bar) Constr. rmsd 2.96195e+02 -5.04311e+01 1.88611e-04 DD step 11756499 load imb.: force 18.1% Step Time Lambda 11756500 235130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94651e+03 1.22830e+04 3.98595e+01 5.97982e+01 -9.10129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49177e+04 -1.52178e+04 -1.25819e+05 3.10692e+04 -9.47501e+04 Temperature Pressure (bar) Constr. rmsd 2.97192e+02 -3.48599e+01 1.89984e-04 DD step 11756999 load imb.: force 17.4% Step Time Lambda 11757000 235140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15339e+03 1.22393e+04 4.68498e+01 6.31516e+01 -9.14927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44606e+04 -1.53436e+04 -1.25794e+05 3.14945e+04 -9.42998e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 -2.86931e+01 1.89889e-04 DD step 11757499 load imb.: force 19.8% Step Time Lambda 11757500 235150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07223e+03 1.23449e+04 2.20828e+01 6.12850e+01 -9.12213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47325e+04 -1.52909e+04 -1.25744e+05 3.11612e+04 -9.45830e+04 Temperature Pressure (bar) Constr. rmsd 2.98073e+02 1.54150e+01 1.96161e-04 DD step 11757999 load imb.: force 19.2% Step Time Lambda 11758000 235160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98842e+03 1.22539e+04 1.47892e+01 9.55463e+01 -9.13312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44625e+04 -1.51945e+04 -1.25636e+05 3.16793e+04 -9.39562e+04 Temperature Pressure (bar) Constr. rmsd 3.03028e+02 -9.59892e+01 2.09185e-04 DD step 11758499 load imb.: force 18.1% Step Time Lambda 11758500 235170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16353e+03 1.22523e+04 2.50691e+01 3.74924e+01 -9.07993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52682e+04 -1.52642e+04 -1.25853e+05 3.17080e+04 -9.41452e+04 Temperature Pressure (bar) Constr. rmsd 3.03302e+02 -9.14442e+01 2.05803e-04 DD step 11758999 load imb.: force 21.6% Step Time Lambda 11759000 235180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24628e+03 1.22923e+04 2.87328e+01 6.41183e+01 -9.09131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52835e+04 -1.53454e+04 -1.25911e+05 3.13792e+04 -9.45314e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 5.31126e+01 1.88772e-04 DD step 11759499 load imb.: force 17.5% Step Time Lambda 11759500 235190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91068e+03 1.24395e+04 2.80706e+01 6.50937e+01 -9.16941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47061e+04 -1.53666e+04 -1.26323e+05 3.11901e+04 -9.51333e+04 Temperature Pressure (bar) Constr. rmsd 2.98349e+02 -1.36694e+02 1.90094e-04 DD step 11759999 load imb.: force 19.2% Step Time Lambda 11760000 235200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20832e+03 1.22578e+04 3.45616e+01 6.41151e+01 -9.11553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45184e+04 -1.52223e+04 -1.25331e+05 3.12629e+04 -9.40683e+04 Temperature Pressure (bar) Constr. rmsd 2.99045e+02 -1.08530e+01 1.89398e-04 DD step 11760499 load imb.: force 15.9% Step Time Lambda 11760500 235210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14089e+03 1.20626e+04 2.03367e+01 5.84489e+01 -9.11707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41981e+04 -1.52515e+04 -1.25338e+05 3.11324e+04 -9.42056e+04 Temperature Pressure (bar) Constr. rmsd 2.97797e+02 -8.79701e+01 1.85136e-04 DD step 11760999 load imb.: force 21.4% Step Time Lambda 11761000 235220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02970e+03 1.21728e+04 2.70117e+01 6.01537e+01 -9.09561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49524e+04 -1.52612e+04 -1.25880e+05 3.16869e+04 -9.41930e+04 Temperature Pressure (bar) Constr. rmsd 3.03101e+02 -3.70716e+01 1.85850e-04 DD step 11761499 load imb.: force 19.3% Step Time Lambda 11761500 235230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11134e+03 1.22079e+04 2.78498e+01 7.31588e+01 -9.11423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55986e+04 -1.52420e+04 -1.26563e+05 3.15262e+04 -9.50365e+04 Temperature Pressure (bar) Constr. rmsd 3.01563e+02 5.85203e+01 2.03124e-04 DD step 11761999 load imb.: force 17.5% Step Time Lambda 11762000 235240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08590e+03 1.21813e+04 3.94136e+01 5.19496e+01 -9.13184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48434e+04 -1.53457e+04 -1.26149e+05 3.09442e+04 -9.52048e+04 Temperature Pressure (bar) Constr. rmsd 2.95996e+02 7.52762e+01 1.95877e-04 DD step 11762499 load imb.: force 20.5% Step Time Lambda 11762500 235250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11176e+03 1.22742e+04 4.30091e+01 7.11734e+01 -9.14487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48944e+04 -1.53689e+04 -1.26212e+05 3.10409e+04 -9.51710e+04 Temperature Pressure (bar) Constr. rmsd 2.96921e+02 -7.71089e+00 1.90341e-04 DD step 11762999 load imb.: force 17.7% Step Time Lambda 11763000 235260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27158e+03 1.22356e+04 2.95722e+01 7.73576e+01 -9.07276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53516e+04 -1.53432e+04 -1.25808e+05 3.08725e+04 -9.49358e+04 Temperature Pressure (bar) Constr. rmsd 2.95310e+02 2.86028e+01 1.96228e-04 DD step 11763499 load imb.: force 18.9% Step Time Lambda 11763500 235270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23900e+03 1.21046e+04 2.91892e+01 6.30713e+01 -9.11248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48142e+04 -1.52700e+04 -1.25773e+05 3.14421e+04 -9.43310e+04 Temperature Pressure (bar) Constr. rmsd 3.00759e+02 3.38682e+01 2.00707e-04 DD step 11763999 load imb.: force 18.8% Step Time Lambda 11764000 235280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19510e+03 1.23915e+04 2.60820e+01 6.71733e+01 -9.12567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48644e+04 -1.53209e+04 -1.25762e+05 3.14379e+04 -9.43244e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 -6.94858e+01 1.94595e-04 DD step 11764499 load imb.: force 18.1% Step Time Lambda 11764500 235290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06215e+03 1.22755e+04 3.02037e+01 5.68312e+01 -9.07997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55594e+04 -1.54014e+04 -1.26336e+05 3.14167e+04 -9.49192e+04 Temperature Pressure (bar) Constr. rmsd 3.00517e+02 -3.73914e+01 2.02693e-04 DD step 11764999 load imb.: force 22.0% Step Time Lambda 11765000 235300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06755e+03 1.21874e+04 2.82247e+01 5.23480e+01 -9.10809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48730e+04 -1.52705e+04 -1.25889e+05 3.12398e+04 -9.46490e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 -6.58406e+01 2.02090e-04 DD step 11765499 load imb.: force 19.5% Step Time Lambda 11765500 235310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17980e+03 1.22487e+04 1.61715e+01 5.70678e+01 -9.14007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43985e+04 -1.53502e+04 -1.25648e+05 3.15779e+04 -9.40697e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 3.82740e+01 2.00121e-04 DD step 11765999 load imb.: force 20.8% Step Time Lambda 11766000 235320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89837e+03 1.24046e+04 2.87213e+01 6.12858e+01 -9.11028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52535e+04 -1.53674e+04 -1.26331e+05 3.13759e+04 -9.49548e+04 Temperature Pressure (bar) Constr. rmsd 3.00126e+02 1.18710e+02 2.03083e-04 DD step 11766499 load imb.: force 17.7% Step Time Lambda 11766500 235330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15567e+03 1.24807e+04 2.75981e+01 5.46629e+01 -9.06385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55234e+04 -1.52737e+04 -1.25717e+05 3.14384e+04 -9.42786e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 2.15772e+01 1.95035e-04 DD step 11766999 load imb.: force 18.8% Step Time Lambda 11767000 235340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24814e+03 1.23453e+04 2.35878e+01 5.23671e+01 -9.13669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50421e+04 -1.53639e+04 -1.26104e+05 3.18210e+04 -9.42825e+04 Temperature Pressure (bar) Constr. rmsd 3.04383e+02 2.80295e+01 1.93019e-04 DD step 11767499 load imb.: force 17.2% Step Time Lambda 11767500 235350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13917e+03 1.22478e+04 2.49377e+01 8.23011e+01 -9.09040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50455e+04 -1.53610e+04 -1.25816e+05 3.14874e+04 -9.43288e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 7.17287e+01 2.10247e-04 DD step 11767999 load imb.: force 20.2% Step Time Lambda 11768000 235360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24698e+03 1.23356e+04 3.44890e+01 7.60317e+01 -9.13112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44404e+04 -1.53375e+04 -1.25396e+05 3.14468e+04 -9.39492e+04 Temperature Pressure (bar) Constr. rmsd 3.00804e+02 1.71578e+01 1.98599e-04 DD step 11768499 load imb.: force 18.0% Step Time Lambda 11768500 235370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05928e+03 1.21136e+04 3.14305e+01 5.75766e+01 -9.09357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46622e+04 -1.51790e+04 -1.25515e+05 3.15716e+04 -9.39435e+04 Temperature Pressure (bar) Constr. rmsd 3.01998e+02 -1.01388e+02 1.94589e-04 DD step 11768999 load imb.: force 19.6% Step Time Lambda 11769000 235380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07618e+03 1.23387e+04 2.75121e+01 6.25813e+01 -9.14948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47893e+04 -1.52950e+04 -1.26074e+05 3.12447e+04 -9.48295e+04 Temperature Pressure (bar) Constr. rmsd 2.98871e+02 -6.93571e+01 1.92734e-04 DD step 11769499 load imb.: force 22.4% Step Time Lambda 11769500 235390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98551e+03 1.24786e+04 4.42786e+01 6.32295e+01 -9.08630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54408e+04 -1.54453e+04 -1.26178e+05 3.11439e+04 -9.50336e+04 Temperature Pressure (bar) Constr. rmsd 2.97907e+02 3.46099e+01 1.96818e-04 DD step 11769999 load imb.: force 21.0% Step Time Lambda 11770000 235400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03774e+03 1.22373e+04 3.30330e+01 7.72007e+01 -9.07688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42827e+04 -1.52671e+04 -1.24933e+05 3.12142e+04 -9.37191e+04 Temperature Pressure (bar) Constr. rmsd 2.98579e+02 4.71559e+01 1.96071e-04 DD step 11770499 load imb.: force 16.7% Step Time Lambda 11770500 235410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93394e+03 1.22730e+04 3.84179e+01 5.11582e+01 -9.07109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54883e+04 -1.52630e+04 -1.26166e+05 3.16267e+04 -9.45390e+04 Temperature Pressure (bar) Constr. rmsd 3.02525e+02 -4.06343e+01 1.91635e-04 DD step 11770999 load imb.: force 19.3% Step Time Lambda 11771000 235420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31785e+03 1.23735e+04 3.45769e+01 6.95510e+01 -9.11204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49596e+04 -1.53623e+04 -1.25647e+05 3.16017e+04 -9.40450e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 3.69760e+01 2.02383e-04 DD step 11771499 load imb.: force 17.3% Step Time Lambda 11771500 235430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01649e+03 1.24051e+04 2.45034e+01 5.98485e+01 -9.03753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50332e+04 -1.52950e+04 -1.25198e+05 3.16558e+04 -9.35418e+04 Temperature Pressure (bar) Constr. rmsd 3.02803e+02 2.91560e+01 1.99504e-04 DD step 11771999 load imb.: force 20.4% Step Time Lambda 11772000 235440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23934e+03 1.22257e+04 3.60585e+01 5.07357e+01 -9.08155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41116e+04 -1.53022e+04 -1.24677e+05 3.19119e+04 -9.27655e+04 Temperature Pressure (bar) Constr. rmsd 3.05253e+02 -2.08496e+01 2.06753e-04 DD step 11772499 load imb.: force 18.3% Step Time Lambda 11772500 235450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18797e+03 1.25416e+04 2.08139e+01 4.77281e+01 -9.10852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51742e+04 -1.54922e+04 -1.25954e+05 3.14076e+04 -9.45460e+04 Temperature Pressure (bar) Constr. rmsd 3.00429e+02 -8.04728e+01 1.89361e-04 DD step 11772999 load imb.: force 20.5% Step Time Lambda 11773000 235460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03650e+03 1.23349e+04 2.86221e+01 5.76802e+01 -9.05088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53351e+04 -1.53601e+04 -1.25746e+05 3.14081e+04 -9.43382e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 3.42325e+01 2.02397e-04 DD step 11773499 load imb.: force 18.2% Step Time Lambda 11773500 235470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10214e+03 1.20692e+04 2.66083e+01 6.44660e+01 -9.10472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41230e+04 -1.51521e+04 -1.25060e+05 3.15186e+04 -9.35413e+04 Temperature Pressure (bar) Constr. rmsd 3.01491e+02 -1.20510e+02 1.99327e-04 DD step 11773999 load imb.: force 16.2% Step Time Lambda 11774000 235480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83958e+03 1.20759e+04 3.62476e+01 5.40935e+01 -9.11107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45393e+04 -1.51950e+04 -1.25839e+05 3.12995e+04 -9.45397e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 1.51202e+01 1.97315e-04 DD step 11774499 load imb.: force 20.2% Step Time Lambda 11774500 235490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93968e+03 1.21578e+04 3.05692e+01 6.49078e+01 -9.13114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41748e+04 -1.50930e+04 -1.25386e+05 3.15645e+04 -9.38218e+04 Temperature Pressure (bar) Constr. rmsd 3.01930e+02 -3.03706e+01 1.92440e-04 DD step 11774999 load imb.: force 20.4% Step Time Lambda 11775000 235500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29456e+03 1.21413e+04 2.88864e+01 7.90056e+01 -9.15019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45273e+04 -1.53795e+04 -1.25865e+05 3.19765e+04 -9.38885e+04 Temperature Pressure (bar) Constr. rmsd 3.05871e+02 -7.17524e+01 2.11710e-04 DD step 11775499 load imb.: force 20.7% Step Time Lambda 11775500 235510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88529e+03 1.23016e+04 2.31114e+01 7.89967e+01 -9.12120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48890e+04 -1.52159e+04 -1.26028e+05 3.16328e+04 -9.43952e+04 Temperature Pressure (bar) Constr. rmsd 3.02583e+02 3.29001e+01 2.04623e-04 DD step 11775999 load imb.: force 16.7% Step Time Lambda 11776000 235520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13707e+03 1.21928e+04 2.98395e+01 9.16775e+01 -9.05199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45663e+04 -1.52226e+04 -1.24857e+05 3.17408e+04 -9.31166e+04 Temperature Pressure (bar) Constr. rmsd 3.03616e+02 4.30448e+01 1.93387e-04 DD step 11776499 load imb.: force 18.1% Step Time Lambda 11776500 235530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87523e+03 1.23865e+04 3.95556e+01 6.54608e+01 -9.10342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57622e+04 -1.53531e+04 -1.26783e+05 3.10518e+04 -9.57309e+04 Temperature Pressure (bar) Constr. rmsd 2.97026e+02 6.79517e+01 1.92944e-04 DD step 11776999 load imb.: force 18.7% Step Time Lambda 11777000 235540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92767e+03 1.20990e+04 3.07806e+01 8.22949e+01 -9.16323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45369e+04 -1.52303e+04 -1.26260e+05 3.11839e+04 -9.50759e+04 Temperature Pressure (bar) Constr. rmsd 2.98289e+02 -3.27117e+01 1.96613e-04 DD step 11777499 load imb.: force 20.3% Step Time Lambda 11777500 235550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89516e+03 1.24761e+04 3.14518e+01 7.19393e+01 -9.07265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56503e+04 -1.53447e+04 -1.26247e+05 3.05191e+04 -9.57279e+04 Temperature Pressure (bar) Constr. rmsd 2.91930e+02 5.53607e+01 1.88915e-04 DD step 11777999 load imb.: force 19.7% Step Time Lambda 11778000 235560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95817e+03 1.22666e+04 2.07991e+01 6.56958e+01 -9.09279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49325e+04 -1.52203e+04 -1.25769e+05 3.15879e+04 -9.41816e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 -1.71968e+01 1.94642e-04 DD step 11778499 load imb.: force 20.9% Step Time Lambda 11778500 235570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05320e+03 1.22797e+04 3.51416e+01 6.75363e+01 -9.07818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48718e+04 -1.51506e+04 -1.25369e+05 3.15833e+04 -9.37853e+04 Temperature Pressure (bar) Constr. rmsd 3.02110e+02 -3.80154e+01 2.00999e-04 DD step 11778999 load imb.: force 20.4% Step Time Lambda 11779000 235580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04298e+03 1.22962e+04 2.40156e+01 4.73873e+01 -9.17169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38688e+04 -1.52150e+04 -1.25390e+05 3.10061e+04 -9.43840e+04 Temperature Pressure (bar) Constr. rmsd 2.96588e+02 -1.69087e+02 1.93735e-04 DD step 11779499 load imb.: force 20.1% Step Time Lambda 11779500 235590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96500e+03 1.24000e+04 2.24091e+01 6.05800e+01 -9.05428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54607e+04 -1.52825e+04 -1.25838e+05 3.13276e+04 -9.45104e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 -6.39313e+01 1.91596e-04 DD step 11779999 load imb.: force 19.2% Step Time Lambda 11780000 235600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05847e+03 1.22057e+04 2.83103e+01 5.63203e+01 -9.13493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45853e+04 -1.52303e+04 -1.25816e+05 3.15183e+04 -9.42978e+04 Temperature Pressure (bar) Constr. rmsd 3.01488e+02 -5.57934e+00 1.82564e-04 DD step 11780499 load imb.: force 19.4% Step Time Lambda 11780500 235610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90804e+03 1.24125e+04 2.48335e+01 7.54721e+01 -9.12284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50304e+04 -1.51581e+04 -1.25996e+05 3.17452e+04 -9.42509e+04 Temperature Pressure (bar) Constr. rmsd 3.03658e+02 3.28012e+01 1.96212e-04 DD step 11780999 load imb.: force 17.8% Step Time Lambda 11781000 235620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03769e+03 1.23883e+04 2.63157e+01 5.86121e+01 -9.10912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43239e+04 -1.51580e+04 -1.25062e+05 3.15415e+04 -9.35207e+04 Temperature Pressure (bar) Constr. rmsd 3.01710e+02 -1.16144e+02 1.99577e-04 DD step 11781499 load imb.: force 21.5% Step Time Lambda 11781500 235630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19784e+03 1.21678e+04 3.47661e+01 8.05903e+01 -9.08810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47016e+04 -1.52091e+04 -1.25311e+05 3.12372e+04 -9.40735e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 3.55948e+01 1.81497e-04 DD step 11781999 load imb.: force 19.3% Step Time Lambda 11782000 235640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11015e+03 1.22532e+04 3.03340e+01 5.44013e+01 -9.09113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46117e+04 -1.52361e+04 -1.25311e+05 3.11148e+04 -9.41962e+04 Temperature Pressure (bar) Constr. rmsd 2.97629e+02 7.49621e+01 1.90752e-04 DD step 11782499 load imb.: force 19.8% Step Time Lambda 11782500 235650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95890e+03 1.23812e+04 2.50640e+01 6.40521e+01 -9.10570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48366e+04 -1.50183e+04 -1.25483e+05 3.12483e+04 -9.42343e+04 Temperature Pressure (bar) Constr. rmsd 2.98905e+02 -6.14939e+01 1.97077e-04 DD step 11782999 load imb.: force 19.6% Step Time Lambda 11783000 235660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03251e+03 1.20629e+04 3.88466e+01 4.26891e+01 -9.14001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39711e+04 -1.50326e+04 -1.25227e+05 3.10689e+04 -9.41580e+04 Temperature Pressure (bar) Constr. rmsd 2.97190e+02 -6.54645e+01 2.06124e-04 DD step 11783499 load imb.: force 18.0% Step Time Lambda 11783500 235670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92478e+03 1.22865e+04 3.68344e+01 7.63625e+01 -9.05921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46160e+04 -1.51694e+04 -1.25053e+05 3.16054e+04 -9.34475e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 -7.69837e+00 2.07719e-04 DD step 11783999 load imb.: force 22.6% Step Time Lambda 11784000 235680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14545e+03 1.24520e+04 4.31108e+01 5.28156e+01 -9.11003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49375e+04 -1.53424e+04 -1.25687e+05 3.14788e+04 -9.42080e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 -3.75911e+01 2.05209e-04 DD step 11784499 load imb.: force 20.5% Step Time Lambda 11784500 235690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04618e+03 1.22803e+04 3.30905e+01 9.29902e+01 -9.10219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49665e+04 -1.52353e+04 -1.25771e+05 3.10758e+04 -9.46952e+04 Temperature Pressure (bar) Constr. rmsd 2.97255e+02 -2.19806e+01 1.90749e-04 DD step 11784999 load imb.: force 18.8% Step Time Lambda 11785000 235700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19627e+03 1.22633e+04 1.57565e+01 4.05399e+01 -9.06761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48734e+04 -1.52022e+04 -1.25236e+05 3.13590e+04 -9.38768e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 4.50373e+00 2.01541e-04 DD step 11785499 load imb.: force 17.3% Step Time Lambda 11785500 235710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06673e+03 1.22929e+04 1.78658e+01 7.39255e+01 -9.14484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47961e+04 -1.53320e+04 -1.26125e+05 3.17234e+04 -9.44016e+04 Temperature Pressure (bar) Constr. rmsd 3.03450e+02 1.24591e+00 2.12929e-04 DD step 11785999 load imb.: force 20.7% Step Time Lambda 11786000 235720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99127e+03 1.24162e+04 3.62517e+01 6.22125e+01 -9.05658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51957e+04 -1.54355e+04 -1.25691e+05 3.11454e+04 -9.45458e+04 Temperature Pressure (bar) Constr. rmsd 2.97920e+02 2.97265e+00 1.90817e-04 DD step 11786499 load imb.: force 20.5% Step Time Lambda 11786500 235730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09292e+03 1.22920e+04 2.80310e+01 7.49500e+01 -9.12750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47871e+04 -1.53784e+04 -1.25953e+05 3.11663e+04 -9.47864e+04 Temperature Pressure (bar) Constr. rmsd 2.98121e+02 -5.83389e+01 1.93931e-04 DD step 11786999 load imb.: force 20.1% Step Time Lambda 11787000 235740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17299e+03 1.24342e+04 2.54976e+01 6.33568e+01 -9.06053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51938e+04 -1.53565e+04 -1.25459e+05 3.15562e+04 -9.39033e+04 Temperature Pressure (bar) Constr. rmsd 3.01850e+02 7.40660e+00 1.92830e-04 DD step 11787499 load imb.: force 19.7% Step Time Lambda 11787500 235750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88837e+03 1.22223e+04 1.88060e+01 5.32809e+01 -9.10932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46061e+04 -1.50397e+04 -1.25556e+05 3.10081e+04 -9.45482e+04 Temperature Pressure (bar) Constr. rmsd 2.96608e+02 -3.38652e+00 1.98564e-04 DD step 11787999 load imb.: force 19.4% Step Time Lambda 11788000 235760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01586e+03 1.22006e+04 2.71411e+01 3.90637e+01 -9.14984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46294e+04 -1.52512e+04 -1.26096e+05 3.08722e+04 -9.52242e+04 Temperature Pressure (bar) Constr. rmsd 2.95307e+02 -8.98554e+00 1.86766e-04 DD step 11788499 load imb.: force 20.0% Step Time Lambda 11788500 235770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93112e+03 1.23614e+04 1.93667e+01 5.84018e+01 -9.06144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49969e+04 -1.53291e+04 -1.25570e+05 3.15445e+04 -9.40255e+04 Temperature Pressure (bar) Constr. rmsd 3.01739e+02 -6.73817e+01 1.91800e-04 DD step 11788999 load imb.: force 22.1% Step Time Lambda 11789000 235780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99194e+03 1.21049e+04 3.00108e+01 7.11049e+01 -9.09733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52435e+04 -1.51803e+04 -1.26199e+05 3.12705e+04 -9.49287e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 7.07128e+01 1.95537e-04 DD step 11789499 load imb.: force 18.5% Step Time Lambda 11789500 235790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01940e+03 1.23764e+04 2.60537e+01 8.91523e+01 -9.15219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48361e+04 -1.52649e+04 -1.26112e+05 3.16760e+04 -9.44359e+04 Temperature Pressure (bar) Constr. rmsd 3.02996e+02 1.01436e+01 2.09187e-04 DD step 11789999 load imb.: force 26.7% Step Time Lambda 11790000 235800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11296e+03 1.20527e+04 3.24309e+01 7.50989e+01 -9.10369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41389e+04 -1.50600e+04 -1.24962e+05 3.17840e+04 -9.31784e+04 Temperature Pressure (bar) Constr. rmsd 3.04030e+02 -1.18521e+02 1.87332e-04 DD step 11790499 load imb.: force 22.8% Step Time Lambda 11790500 235810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04672e+03 1.22738e+04 3.73046e+01 6.16993e+01 -9.06348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52650e+04 -1.53364e+04 -1.25817e+05 3.14199e+04 -9.43967e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 -1.18641e+02 1.91821e-04 DD step 11790999 load imb.: force 19.5% Step Time Lambda 11791000 235820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10696e+03 1.22650e+04 2.57091e+01 7.50958e+01 -9.14026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44513e+04 -1.53021e+04 -1.25683e+05 3.14066e+04 -9.42766e+04 Temperature Pressure (bar) Constr. rmsd 3.00419e+02 -9.89393e+01 1.94273e-04 DD step 11791499 load imb.: force 20.2% Step Time Lambda 11791500 235830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10270e+03 1.20929e+04 2.80407e+01 3.47309e+01 -9.05422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47635e+04 -1.52415e+04 -1.25289e+05 3.11874e+04 -9.41016e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 -5.04335e+01 1.91528e-04 DD step 11791999 load imb.: force 18.7% Step Time Lambda 11792000 235840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17708e+03 1.23843e+04 4.41732e+01 6.23077e+01 -9.17809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49722e+04 -1.54168e+04 -1.26502e+05 3.16689e+04 -9.48331e+04 Temperature Pressure (bar) Constr. rmsd 3.02928e+02 -1.42767e+01 1.96526e-04 DD step 11792499 load imb.: force 22.3% Step Time Lambda 11792500 235850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85726e+03 1.22592e+04 1.93340e+01 7.18309e+01 -9.10377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55043e+04 -1.52484e+04 -1.26583e+05 3.09406e+04 -9.56421e+04 Temperature Pressure (bar) Constr. rmsd 2.95962e+02 1.13136e+02 2.04725e-04 DD step 11792999 load imb.: force 19.5% Step Time Lambda 11793000 235860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97232e+03 1.23209e+04 3.70900e+01 5.59713e+01 -9.13322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51982e+04 -1.52336e+04 -1.26378e+05 3.15771e+04 -9.48006e+04 Temperature Pressure (bar) Constr. rmsd 3.02050e+02 7.97713e+01 1.96150e-04 DD step 11793499 load imb.: force 19.6% Step Time Lambda 11793500 235870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98937e+03 1.22137e+04 2.79876e+01 7.51465e+01 -9.09568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44543e+04 -1.51087e+04 -1.25214e+05 3.16683e+04 -9.35453e+04 Temperature Pressure (bar) Constr. rmsd 3.02923e+02 -3.03263e+01 2.06535e-04 DD step 11793999 load imb.: force 19.1% Step Time Lambda 11794000 235880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00215e+03 1.23798e+04 2.16177e+01 4.35803e+01 -9.08319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52892e+04 -1.52853e+04 -1.25959e+05 3.15744e+04 -9.43848e+04 Temperature Pressure (bar) Constr. rmsd 3.02025e+02 2.75067e+01 1.84945e-04 DD step 11794499 load imb.: force 23.5% Step Time Lambda 11794500 235890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96168e+03 1.22690e+04 2.68386e+01 5.38312e+01 -9.09630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47274e+04 -1.52944e+04 -1.25674e+05 3.10204e+04 -9.46531e+04 Temperature Pressure (bar) Constr. rmsd 2.96725e+02 -6.68805e+01 1.97648e-04 DD step 11794999 load imb.: force 18.2% Step Time Lambda 11795000 235900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12688e+03 1.21926e+04 3.78278e+01 5.08859e+01 -9.14615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44935e+04 -1.51430e+04 -1.25690e+05 3.09985e+04 -9.46912e+04 Temperature Pressure (bar) Constr. rmsd 2.96516e+02 3.76668e+01 2.00287e-04 DD step 11795499 load imb.: force 24.7% Step Time Lambda 11795500 235910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97156e+03 1.22740e+04 4.26101e+01 8.42438e+01 -9.10568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50711e+04 -1.53022e+04 -1.26058e+05 3.10211e+04 -9.50366e+04 Temperature Pressure (bar) Constr. rmsd 2.96732e+02 -3.08509e+01 1.89873e-04 DD step 11795999 load imb.: force 19.2% Step Time Lambda 11796000 235920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04685e+03 1.20292e+04 3.48013e+01 6.94003e+01 -9.12769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47094e+04 -1.52006e+04 -1.26007e+05 3.13853e+04 -9.46212e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 3.19848e+01 1.90999e-04 DD step 11796499 load imb.: force 19.5% Step Time Lambda 11796500 235930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96256e+03 1.23139e+04 1.79043e+01 4.21698e+01 -9.08444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48065e+04 -1.52044e+04 -1.25519e+05 3.11128e+04 -9.44059e+04 Temperature Pressure (bar) Constr. rmsd 2.97610e+02 -3.76248e+01 1.97955e-04 DD step 11796999 load imb.: force 17.2% Step Time Lambda 11797000 235940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10213e+03 1.23638e+04 3.12281e+01 6.36024e+01 -9.09415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51766e+04 -1.54131e+04 -1.25970e+05 3.14352e+04 -9.45352e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 -2.30234e+01 2.01700e-04 DD step 11797499 load imb.: force 20.0% Step Time Lambda 11797500 235950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91886e+03 1.23284e+04 3.33111e+01 4.53583e+01 -9.12312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52574e+04 -1.54196e+04 -1.26582e+05 3.11443e+04 -9.54380e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 -1.48554e+00 2.00702e-04 DD step 11797999 load imb.: force 23.5% Step Time Lambda 11798000 235960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95002e+03 1.21051e+04 2.22498e+01 6.54066e+01 -9.09567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47030e+04 -1.51350e+04 -1.25652e+05 3.09264e+04 -9.47254e+04 Temperature Pressure (bar) Constr. rmsd 2.95826e+02 4.26849e+01 1.97802e-04 DD step 11798499 load imb.: force 18.5% Step Time Lambda 11798500 235970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10156e+03 1.21380e+04 2.86556e+01 4.61298e+01 -9.10904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48064e+04 -1.52914e+04 -1.25874e+05 3.16189e+04 -9.42549e+04 Temperature Pressure (bar) Constr. rmsd 3.02450e+02 3.61110e+01 1.96544e-04 DD step 11798999 load imb.: force 17.2% Step Time Lambda 11799000 235980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09056e+03 1.18446e+04 3.21718e+01 5.37904e+01 -9.10357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41241e+04 -1.52137e+04 -1.25352e+05 3.17874e+04 -9.35650e+04 Temperature Pressure (bar) Constr. rmsd 3.04062e+02 5.65704e+00 2.00172e-04 DD step 11799499 load imb.: force 18.6% Step Time Lambda 11799500 235990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17741e+03 1.23688e+04 1.70173e+01 5.95662e+01 -9.07832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44823e+04 -1.53709e+04 -1.25014e+05 3.12962e+04 -9.37173e+04 Temperature Pressure (bar) Constr. rmsd 2.99364e+02 -1.41998e+02 1.97995e-04 DD step 11799999 load imb.: force 18.8% Step Time Lambda 11800000 236000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99965e+03 1.23272e+04 4.05757e+01 6.54372e+01 -9.11859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49139e+04 -1.53624e+04 -1.26029e+05 3.19707e+04 -9.40586e+04 Temperature Pressure (bar) Constr. rmsd 3.05815e+02 -7.30009e+00 2.01635e-04 DD step 11800499 load imb.: force 20.6% Step Time Lambda 11800500 236010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97148e+03 1.22851e+04 2.89795e+01 4.42659e+01 -9.20841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43937e+04 -1.52522e+04 -1.26400e+05 3.19027e+04 -9.44974e+04 Temperature Pressure (bar) Constr. rmsd 3.05164e+02 1.82269e+01 1.98787e-04 DD step 11800999 load imb.: force 19.5% Step Time Lambda 11801000 236020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00219e+03 1.22395e+04 3.21957e+01 4.55098e+01 -9.08551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50008e+04 -1.52834e+04 -1.25820e+05 3.11505e+04 -9.46695e+04 Temperature Pressure (bar) Constr. rmsd 2.97970e+02 5.12180e+01 2.04616e-04 DD step 11801499 load imb.: force 20.8% Step Time Lambda 11801500 236030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97187e+03 1.22282e+04 1.52396e+01 5.93089e+01 -9.12196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54191e+04 -1.53293e+04 -1.26693e+05 3.13789e+04 -9.53145e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 -1.15284e+01 1.97705e-04 DD step 11801999 load imb.: force 17.7% Step Time Lambda 11802000 236040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92642e+03 1.23400e+04 2.82145e+01 6.38522e+01 -9.06824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54315e+04 -1.54245e+04 -1.26180e+05 3.15180e+04 -9.46619e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 -6.78380e+00 1.97992e-04 DD step 11802499 load imb.: force 19.7% Step Time Lambda 11802500 236050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07241e+03 1.21343e+04 3.29131e+01 4.92421e+01 -9.10573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49362e+04 -1.52945e+04 -1.25999e+05 3.14404e+04 -9.45588e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 -2.27422e+01 2.07953e-04 DD step 11802999 load imb.: force 17.3% Step Time Lambda 11803000 236060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09173e+03 1.21612e+04 3.44980e+01 8.27040e+01 -9.10278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46796e+04 -1.52271e+04 -1.25564e+05 3.12197e+04 -9.43447e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 4.73551e+01 1.95465e-04 DD step 11803499 load imb.: force 19.5% Step Time Lambda 11803500 236070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13099e+03 1.21576e+04 2.29724e+01 6.30323e+01 -9.10528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43184e+04 -1.53504e+04 -1.25347e+05 3.18672e+04 -9.34797e+04 Temperature Pressure (bar) Constr. rmsd 3.04825e+02 7.80793e+01 1.88652e-04 DD step 11803999 load imb.: force 20.8% Step Time Lambda 11804000 236080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15394e+03 1.22666e+04 2.14677e+01 5.87195e+01 -9.07981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48745e+04 -1.52862e+04 -1.25458e+05 3.12343e+04 -9.42237e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 2.02389e+01 1.90159e-04 DD step 11804499 load imb.: force 19.5% Step Time Lambda 11804500 236090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13466e+03 1.21276e+04 2.19185e+01 5.84055e+01 -9.03700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48158e+04 -1.53199e+04 -1.25163e+05 3.15123e+04 -9.36507e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 7.51970e+01 1.91758e-04 DD step 11804999 load imb.: force 21.9% Step Time Lambda 11805000 236100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36535e+03 1.21930e+04 2.87771e+01 5.12408e+01 -9.16018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46044e+04 -1.53280e+04 -1.25896e+05 3.08685e+04 -9.50274e+04 Temperature Pressure (bar) Constr. rmsd 2.95272e+02 -8.34713e+00 1.96320e-04 DD step 11805499 load imb.: force 22.7% Step Time Lambda 11805500 236110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97613e+03 1.22116e+04 2.67068e+01 5.18291e+01 -9.12882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41520e+04 -1.54432e+04 -1.25617e+05 3.10555e+04 -9.45616e+04 Temperature Pressure (bar) Constr. rmsd 2.97061e+02 3.90397e+01 1.97415e-04 DD step 11805999 load imb.: force 18.8% Step Time Lambda 11806000 236120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07083e+03 1.23383e+04 2.66314e+01 8.65964e+01 -9.11291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46924e+04 -1.53298e+04 -1.25629e+05 3.15788e+04 -9.40502e+04 Temperature Pressure (bar) Constr. rmsd 3.02066e+02 -3.47930e+01 1.85510e-04 DD step 11806499 load imb.: force 18.8% Step Time Lambda 11806500 236130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09996e+03 1.23016e+04 2.42807e+01 6.81348e+01 -9.09578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53936e+04 -1.52792e+04 -1.26137e+05 3.12158e+04 -9.49207e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 9.68658e+01 1.86569e-04 DD step 11806999 load imb.: force 20.0% Step Time Lambda 11807000 236140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23027e+03 1.21046e+04 3.36236e+01 8.99490e+01 -9.10144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53864e+04 -1.52418e+04 -1.26184e+05 3.12623e+04 -9.49218e+04 Temperature Pressure (bar) Constr. rmsd 2.99039e+02 7.62487e+01 1.97620e-04 DD step 11807499 load imb.: force 16.9% Step Time Lambda 11807500 236150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08941e+03 1.22040e+04 3.29567e+01 5.69000e+01 -9.10692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46867e+04 -1.52191e+04 -1.25592e+05 3.17921e+04 -9.37995e+04 Temperature Pressure (bar) Constr. rmsd 3.04107e+02 5.91612e+00 2.00853e-04 DD step 11807999 load imb.: force 22.3% Step Time Lambda 11808000 236160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17042e+03 1.23337e+04 2.63448e+01 5.30288e+01 -9.16217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45185e+04 -1.53437e+04 -1.25900e+05 3.17042e+04 -9.41962e+04 Temperature Pressure (bar) Constr. rmsd 3.03267e+02 -3.31182e+01 1.90662e-04 DD step 11808499 load imb.: force 18.3% Step Time Lambda 11808500 236170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04725e+03 1.23062e+04 1.84841e+01 6.03101e+01 -9.05251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47560e+04 -1.53378e+04 -1.25187e+05 3.16457e+04 -9.35409e+04 Temperature Pressure (bar) Constr. rmsd 3.02706e+02 -6.11644e+01 2.09891e-04 DD step 11808999 load imb.: force 20.6% Step Time Lambda 11809000 236180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26278e+03 1.21129e+04 2.01324e+01 6.21966e+01 -9.09795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48153e+04 -1.54010e+04 -1.25738e+05 3.15498e+04 -9.41880e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 -6.25842e+00 1.89572e-04 DD step 11809499 load imb.: force 18.7% Step Time Lambda 11809500 236190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97863e+03 1.21706e+04 2.12683e+01 7.23924e+01 -9.06403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47932e+04 -1.53192e+04 -1.25510e+05 3.10719e+04 -9.44379e+04 Temperature Pressure (bar) Constr. rmsd 2.97218e+02 -4.59975e+01 2.01226e-04 DD step 11809999 load imb.: force 17.8% Step Time Lambda 11810000 236200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18006e+03 1.22088e+04 1.97435e+01 6.57493e+01 -9.13072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44319e+04 -1.51242e+04 -1.25389e+05 3.12112e+04 -9.41777e+04 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 -8.26813e+01 1.86478e-04 DD step 11810499 load imb.: force 17.7% Step Time Lambda 11810500 236210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05793e+03 1.19151e+04 3.05186e+01 7.00355e+01 -9.15041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39650e+04 -1.49409e+04 -1.25336e+05 3.06737e+04 -9.46626e+04 Temperature Pressure (bar) Constr. rmsd 2.93409e+02 2.43586e+01 1.88911e-04 DD step 11810999 load imb.: force 20.3% Step Time Lambda 11811000 236220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99226e+03 1.21497e+04 2.77606e+01 6.85811e+01 -9.15142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44991e+04 -1.53119e+04 -1.26087e+05 3.14131e+04 -9.46738e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 -2.25761e+01 1.95160e-04 DD step 11811499 load imb.: force 18.0% Step Time Lambda 11811500 236230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14058e+03 1.18535e+04 3.20191e+01 6.11647e+01 -9.16967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41340e+04 -1.49676e+04 -1.25711e+05 3.12045e+04 -9.45066e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 1.93938e+01 1.92295e-04 DD step 11811999 load imb.: force 18.1% Step Time Lambda 11812000 236240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14161e+03 1.22371e+04 2.05185e+01 8.30981e+01 -9.15208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51596e+04 -1.52488e+04 -1.26447e+05 3.10113e+04 -9.54356e+04 Temperature Pressure (bar) Constr. rmsd 2.96638e+02 1.47087e+01 1.87935e-04 DD step 11812499 load imb.: force 18.1% Step Time Lambda 11812500 236250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17359e+03 1.22251e+04 4.99096e+01 5.41027e+01 -9.08122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48152e+04 -1.53049e+04 -1.25430e+05 3.11215e+04 -9.43081e+04 Temperature Pressure (bar) Constr. rmsd 2.97692e+02 5.80963e+01 1.87714e-04 DD step 11812999 load imb.: force 18.5% Step Time Lambda 11813000 236260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14758e+03 1.21278e+04 2.57973e+01 6.89177e+01 -9.07633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49636e+04 -1.52699e+04 -1.25627e+05 3.11996e+04 -9.44270e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 1.11199e+01 1.93827e-04 DD step 11813499 load imb.: force 20.3% Step Time Lambda 11813500 236270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04657e+03 1.19502e+04 2.83275e+01 7.75017e+01 -9.13862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47727e+04 -1.51084e+04 -1.26165e+05 3.16884e+04 -9.44763e+04 Temperature Pressure (bar) Constr. rmsd 3.03115e+02 3.51048e+01 2.01109e-04 DD step 11813999 load imb.: force 21.1% Step Time Lambda 11814000 236280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01594e+03 1.20931e+04 2.05909e+01 9.72911e+01 -9.11523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51120e+04 -1.52097e+04 -1.26247e+05 3.14394e+04 -9.48075e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 2.67512e+01 1.92771e-04 DD step 11814499 load imb.: force 19.1% Step Time Lambda 11814500 236290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16294e+03 1.22899e+04 3.82142e+01 4.40819e+01 -9.13911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51121e+04 -1.52689e+04 -1.26237e+05 3.13795e+04 -9.48575e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 8.46554e+01 1.95898e-04 DD step 11814999 load imb.: force 17.0% Step Time Lambda 11815000 236300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21772e+03 1.23507e+04 3.16983e+01 6.18658e+01 -9.13627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48751e+04 -1.53961e+04 -1.25972e+05 3.15407e+04 -9.44311e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 -1.13490e+02 2.07056e-04 DD step 11815499 load imb.: force 20.1% Step Time Lambda 11815500 236310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06902e+03 1.23307e+04 3.91869e+01 6.84122e+01 -9.12048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51324e+04 -1.53466e+04 -1.26177e+05 3.16946e+04 -9.44819e+04 Temperature Pressure (bar) Constr. rmsd 3.03175e+02 4.24451e+01 1.96078e-04 DD step 11815999 load imb.: force 21.1% Step Time Lambda 11816000 236320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17314e+03 1.22946e+04 2.85003e+01 6.82213e+01 -9.13915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49191e+04 -1.52093e+04 -1.25955e+05 3.15182e+04 -9.44372e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 -9.74466e+01 2.02048e-04 DD step 11816499 load imb.: force 19.9% Step Time Lambda 11816500 236330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16978e+03 1.22405e+04 2.59763e+01 9.75171e+01 -9.11235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50605e+04 -1.52752e+04 -1.25925e+05 3.10987e+04 -9.48267e+04 Temperature Pressure (bar) Constr. rmsd 2.97475e+02 -2.53181e+01 1.98913e-04 DD step 11816999 load imb.: force 19.0% Step Time Lambda 11817000 236340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28379e+03 1.19316e+04 1.09771e+01 8.77615e+01 -9.15175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44175e+04 -1.51212e+04 -1.25742e+05 3.11217e+04 -9.46204e+04 Temperature Pressure (bar) Constr. rmsd 2.97694e+02 5.89894e+01 2.04940e-04 DD step 11817499 load imb.: force 18.7% Step Time Lambda 11817500 236350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18261e+03 1.20775e+04 2.25339e+01 6.40027e+01 -9.10741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52978e+04 -1.52406e+04 -1.26266e+05 3.13544e+04 -9.49114e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 1.69092e+02 2.00675e-04 DD step 11817999 load imb.: force 20.9% Step Time Lambda 11818000 236360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06519e+03 1.23611e+04 2.38838e+01 5.28601e+01 -9.13629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45594e+04 -1.53242e+04 -1.25743e+05 3.10520e+04 -9.46914e+04 Temperature Pressure (bar) Constr. rmsd 2.97027e+02 3.27269e+00 2.00240e-04 DD step 11818499 load imb.: force 20.0% Step Time Lambda 11818500 236370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97447e+03 1.21479e+04 2.40058e+01 6.54427e+01 -9.15307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41288e+04 -1.51874e+04 -1.25635e+05 3.10213e+04 -9.46138e+04 Temperature Pressure (bar) Constr. rmsd 2.96734e+02 4.10616e+01 1.94143e-04 DD step 11818999 load imb.: force 21.1% Step Time Lambda 11819000 236380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05975e+03 1.21625e+04 2.41396e+01 8.85755e+01 -9.14998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40661e+04 -1.52557e+04 -1.25487e+05 3.19945e+04 -9.34920e+04 Temperature Pressure (bar) Constr. rmsd 3.06043e+02 1.56168e+01 2.05082e-04 DD step 11819499 load imb.: force 18.1% Step Time Lambda 11819500 236390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01162e+03 1.23695e+04 2.69158e+01 7.07536e+01 -9.14536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47500e+04 -1.52891e+04 -1.26014e+05 3.09924e+04 -9.50215e+04 Temperature Pressure (bar) Constr. rmsd 2.96457e+02 -2.25498e+01 1.86191e-04 DD step 11819999 load imb.: force 21.3% Step Time Lambda 11820000 236400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06652e+03 1.21678e+04 2.07492e+01 4.86897e+01 -9.12985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49526e+04 -1.51981e+04 -1.26145e+05 3.15805e+04 -9.45649e+04 Temperature Pressure (bar) Constr. rmsd 3.02083e+02 1.55302e+01 1.87752e-04 DD step 11820499 load imb.: force 19.1% Step Time Lambda 11820500 236410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11606e+03 1.22567e+04 2.55744e+01 7.12134e+01 -9.12283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51589e+04 -1.54207e+04 -1.26338e+05 3.13300e+04 -9.50083e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 -5.16516e+01 1.95621e-04 DD step 11820999 load imb.: force 18.7% Step Time Lambda 11821000 236420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01056e+03 1.23245e+04 3.87923e+01 7.41474e+01 -9.05610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49824e+04 -1.53848e+04 -1.25480e+05 3.19472e+04 -9.35329e+04 Temperature Pressure (bar) Constr. rmsd 3.05590e+02 1.05034e+01 2.02404e-04 DD step 11821499 load imb.: force 18.5% Step Time Lambda 11821500 236430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08454e+03 1.22082e+04 4.32306e+01 5.48168e+01 -9.08632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48127e+04 -1.53601e+04 -1.25645e+05 3.12080e+04 -9.44374e+04 Temperature Pressure (bar) Constr. rmsd 2.98519e+02 -9.35524e+01 1.83854e-04 DD step 11821999 load imb.: force 20.6% Step Time Lambda 11822000 236440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11259e+03 1.23306e+04 1.92588e+01 8.19460e+01 -9.11316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49380e+04 -1.53299e+04 -1.25855e+05 3.11172e+04 -9.47379e+04 Temperature Pressure (bar) Constr. rmsd 2.97651e+02 3.98627e+01 1.87787e-04 DD step 11822499 load imb.: force 18.1% Step Time Lambda 11822500 236450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02664e+03 1.21890e+04 1.45382e+01 5.38913e+01 -9.15004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45669e+04 -1.51782e+04 -1.25962e+05 3.14564e+04 -9.45051e+04 Temperature Pressure (bar) Constr. rmsd 3.00896e+02 -2.85138e+01 1.98572e-04 DD step 11822999 load imb.: force 16.8% Step Time Lambda 11823000 236460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89563e+03 1.24490e+04 3.81019e+01 6.51634e+01 -9.07278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49267e+04 -1.51628e+04 -1.25369e+05 3.16465e+04 -9.37229e+04 Temperature Pressure (bar) Constr. rmsd 3.02714e+02 6.18157e+01 1.96901e-04 DD step 11823499 load imb.: force 17.0% Step Time Lambda 11823500 236470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20543e+03 1.23645e+04 3.62546e+01 5.56403e+01 -9.16154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47206e+04 -1.52771e+04 -1.25951e+05 3.14049e+04 -9.45464e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 -1.71361e+01 1.97915e-04 DD step 11823999 load imb.: force 21.5% Step Time Lambda 11824000 236480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97867e+03 1.23589e+04 3.29607e+01 7.30047e+01 -9.11812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49127e+04 -1.52192e+04 -1.25870e+05 3.09941e+04 -9.48755e+04 Temperature Pressure (bar) Constr. rmsd 2.96474e+02 -8.16032e+01 1.98426e-04 DD step 11824499 load imb.: force 18.8% Step Time Lambda 11824500 236490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12613e+03 1.22896e+04 3.79575e+01 8.80529e+01 -9.10640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58552e+04 -1.52032e+04 -1.26581e+05 3.12401e+04 -9.53404e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 4.95941e+01 1.90808e-04 DD step 11824999 load imb.: force 21.7% Step Time Lambda 11825000 236500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15590e+03 1.21732e+04 2.06407e+01 5.51142e+01 -9.12483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45839e+04 -1.52170e+04 -1.25644e+05 3.13202e+04 -9.43242e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 -3.49731e+00 1.94453e-04 DD step 11825499 load imb.: force 18.5% Step Time Lambda 11825500 236510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99775e+03 1.20030e+04 3.41962e+01 6.76001e+01 -9.13844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50725e+04 -1.52576e+04 -1.26612e+05 3.19290e+04 -9.46829e+04 Temperature Pressure (bar) Constr. rmsd 3.05417e+02 -5.42173e+01 1.98988e-04 DD step 11825999 load imb.: force 23.2% Step Time Lambda 11826000 236520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10458e+03 1.20947e+04 3.51760e+01 7.81167e+01 -9.09775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46502e+04 -1.53207e+04 -1.25636e+05 3.18174e+04 -9.38184e+04 Temperature Pressure (bar) Constr. rmsd 3.04349e+02 1.66319e+01 2.02215e-04 DD step 11826499 load imb.: force 22.6% Step Time Lambda 11826500 236530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92949e+03 1.20587e+04 3.29428e+01 8.24344e+01 -9.11663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54704e+04 -1.53484e+04 -1.26882e+05 3.11146e+04 -9.57670e+04 Temperature Pressure (bar) Constr. rmsd 2.97626e+02 6.21199e+00 1.97820e-04 DD step 11826999 load imb.: force 19.8% Step Time Lambda 11827000 236540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13600e+03 1.20303e+04 1.85307e+01 6.51012e+01 -9.14777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43972e+04 -1.52689e+04 -1.25894e+05 3.17021e+04 -9.41918e+04 Temperature Pressure (bar) Constr. rmsd 3.03246e+02 4.31414e+01 1.96817e-04 DD step 11827499 load imb.: force 20.1% Step Time Lambda 11827500 236550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96104e+03 1.22542e+04 2.07611e+01 6.55139e+01 -9.11292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49780e+04 -1.52315e+04 -1.26037e+05 3.10877e+04 -9.49494e+04 Temperature Pressure (bar) Constr. rmsd 2.97369e+02 1.20625e+02 1.92696e-04 DD step 11827999 load imb.: force 21.5% Step Time Lambda 11828000 236560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39658e+03 1.23000e+04 1.94451e+01 5.76199e+01 -9.10957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45566e+04 -1.52994e+04 -1.25178e+05 3.10807e+04 -9.40974e+04 Temperature Pressure (bar) Constr. rmsd 2.97302e+02 -1.36890e+02 1.89421e-04 DD step 11828499 load imb.: force 17.7% Step Time Lambda 11828500 236570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88078e+03 1.22693e+04 2.64512e+01 8.25323e+01 -9.09187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52535e+04 -1.52231e+04 -1.26136e+05 3.15169e+04 -9.46193e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 -1.58059e+01 1.99895e-04 DD step 11828999 load imb.: force 19.2% Step Time Lambda 11829000 236580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96189e+03 1.21547e+04 2.93166e+01 6.67935e+01 -9.16110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48466e+04 -1.51136e+04 -1.26359e+05 3.14449e+04 -9.49136e+04 Temperature Pressure (bar) Constr. rmsd 3.00786e+02 -4.85113e+01 2.00700e-04 DD step 11829499 load imb.: force 19.1% Step Time Lambda 11829500 236590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99251e+03 1.21416e+04 3.51347e+01 6.16315e+01 -9.13955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43744e+04 -1.51947e+04 -1.25734e+05 3.14082e+04 -9.43256e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 -1.62083e+01 1.97304e-04 DD step 11829999 load imb.: force 18.4% Step Time Lambda 11830000 236600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14785e+03 1.21089e+04 4.32589e+01 6.52947e+01 -9.14086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47524e+04 -1.52539e+04 -1.26050e+05 3.12973e+04 -9.47523e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 -6.92905e+00 1.87151e-04 DD step 11830499 load imb.: force 17.0% Step Time Lambda 11830500 236610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06333e+03 1.21642e+04 4.07602e+01 5.35249e+01 -9.13216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47958e+04 -1.52020e+04 -1.25998e+05 3.17677e+04 -9.42299e+04 Temperature Pressure (bar) Constr. rmsd 3.03873e+02 -5.66084e+01 1.99535e-04 DD step 11830999 load imb.: force 18.4% Step Time Lambda 11831000 236620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14900e+03 1.23705e+04 2.91933e+01 5.71178e+01 -9.11178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45878e+04 -1.52150e+04 -1.25315e+05 3.16168e+04 -9.36979e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 9.24345e+00 2.01008e-04 DD step 11831499 load imb.: force 18.4% Step Time Lambda 11831500 236630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11313e+03 1.22733e+04 1.97091e+01 6.22861e+01 -9.14239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52640e+04 -1.53500e+04 -1.26569e+05 3.17888e+04 -9.47806e+04 Temperature Pressure (bar) Constr. rmsd 3.04075e+02 4.67114e+01 2.07584e-04 DD step 11831999 load imb.: force 16.6% Step Time Lambda 11832000 236640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33219e+03 1.23388e+04 2.34847e+01 4.66285e+01 -9.10109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50777e+04 -1.52777e+04 -1.25625e+05 3.09339e+04 -9.46912e+04 Temperature Pressure (bar) Constr. rmsd 2.95898e+02 -6.21725e+00 1.92901e-04 DD step 11832499 load imb.: force 17.0% Step Time Lambda 11832500 236650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13287e+03 1.21550e+04 2.54294e+01 7.38470e+01 -9.11612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49318e+04 -1.52375e+04 -1.25943e+05 3.08216e+04 -9.51219e+04 Temperature Pressure (bar) Constr. rmsd 2.94824e+02 -8.27322e+01 1.94234e-04 DD step 11832999 load imb.: force 17.6% Step Time Lambda 11833000 236660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07805e+03 1.19647e+04 3.15020e+01 8.02813e+01 -9.12639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47403e+04 -1.52449e+04 -1.26095e+05 3.11818e+04 -9.49127e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 3.98120e+01 1.94524e-04 DD step 11833499 load imb.: force 19.1% Step Time Lambda 11833500 236670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95387e+03 1.22664e+04 1.85335e+01 7.21026e+01 -9.13223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48205e+04 -1.53013e+04 -1.26133e+05 3.18082e+04 -9.43249e+04 Temperature Pressure (bar) Constr. rmsd 3.04261e+02 -3.39532e+01 1.94308e-04 DD step 11833999 load imb.: force 19.1% Step Time Lambda 11834000 236680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26449e+03 1.20999e+04 3.34189e+01 5.92145e+01 -9.06766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48530e+04 -1.52611e+04 -1.25334e+05 3.13298e+04 -9.40037e+04 Temperature Pressure (bar) Constr. rmsd 2.99685e+02 4.60548e+01 1.93464e-04 DD step 11834499 load imb.: force 20.0% Step Time Lambda 11834500 236690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98193e+03 1.22034e+04 4.28161e+01 6.62279e+01 -9.06808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49934e+04 -1.51814e+04 -1.25561e+05 3.15394e+04 -9.40217e+04 Temperature Pressure (bar) Constr. rmsd 3.01689e+02 1.10477e+02 1.96135e-04 DD step 11834999 load imb.: force 19.7% Step Time Lambda 11835000 236700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09421e+03 1.21472e+04 2.20138e+01 6.76310e+01 -9.12254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45298e+04 -1.51584e+04 -1.25583e+05 3.15412e+04 -9.40413e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 8.20330e+01 1.91985e-04 DD step 11835499 load imb.: force 17.8% Step Time Lambda 11835500 236710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24899e+03 1.22805e+04 2.02479e+01 8.31578e+01 -9.06484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46450e+04 -1.53147e+04 -1.24975e+05 3.09537e+04 -9.40215e+04 Temperature Pressure (bar) Constr. rmsd 2.96088e+02 6.05630e+01 1.95085e-04 DD step 11835999 load imb.: force 20.0% Step Time Lambda 11836000 236720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05294e+03 1.22753e+04 2.85527e+01 4.50480e+01 -9.04700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47304e+04 -1.52479e+04 -1.25046e+05 3.21262e+04 -9.29202e+04 Temperature Pressure (bar) Constr. rmsd 3.07302e+02 9.51190e+00 2.17106e-04 DD step 11836499 load imb.: force 20.5% Step Time Lambda 11836500 236730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96412e+03 1.22595e+04 3.13877e+01 5.56794e+01 -9.12191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38309e+04 -1.50988e+04 -1.24838e+05 3.10839e+04 -9.37543e+04 Temperature Pressure (bar) Constr. rmsd 2.97333e+02 -5.27019e+01 1.91869e-04 DD step 11836999 load imb.: force 18.5% Step Time Lambda 11837000 236740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03849e+03 1.21803e+04 2.69623e+01 8.95778e+01 -9.04404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44051e+04 -1.52577e+04 -1.24768e+05 3.10219e+04 -9.37460e+04 Temperature Pressure (bar) Constr. rmsd 2.96739e+02 3.34463e+01 1.88992e-04 DD step 11837499 load imb.: force 20.9% Step Time Lambda 11837500 236750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08215e+03 1.21801e+04 3.00922e+01 6.32180e+01 -9.07216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46826e+04 -1.52265e+04 -1.25275e+05 3.10311e+04 -9.42440e+04 Temperature Pressure (bar) Constr. rmsd 2.96828e+02 -3.25986e+01 1.87024e-04 DD step 11837999 load imb.: force 18.4% Step Time Lambda 11838000 236760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10661e+03 1.21619e+04 3.06020e+01 6.95321e+01 -9.06904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45542e+04 -1.52136e+04 -1.25090e+05 3.14468e+04 -9.36429e+04 Temperature Pressure (bar) Constr. rmsd 3.00804e+02 -1.07103e+02 1.92142e-04 DD step 11838499 load imb.: force 20.0% Step Time Lambda 11838500 236770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04438e+03 1.23259e+04 2.89633e+01 6.26704e+01 -9.12926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48738e+04 -1.53601e+04 -1.26065e+05 3.18342e+04 -9.42305e+04 Temperature Pressure (bar) Constr. rmsd 3.04509e+02 1.22709e+01 2.03910e-04 DD step 11838999 load imb.: force 18.3% Step Time Lambda 11839000 236780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99926e+03 1.24726e+04 3.44641e+01 6.14787e+01 -9.06361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49124e+04 -1.53655e+04 -1.25346e+05 3.12673e+04 -9.40790e+04 Temperature Pressure (bar) Constr. rmsd 2.99087e+02 6.92334e+01 1.97937e-04 DD step 11839499 load imb.: force 17.9% Step Time Lambda 11839500 236790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16103e+03 1.21141e+04 3.71677e+01 5.19016e+01 -9.08265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47574e+04 -1.52749e+04 -1.25495e+05 3.13876e+04 -9.41070e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -5.12535e+01 1.99023e-04 DD step 11839999 load imb.: force 19.9% Step Time Lambda 11840000 236800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21489e+03 1.20992e+04 1.71029e+01 4.75353e+01 -9.15677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43236e+04 -1.53517e+04 -1.25864e+05 3.14787e+04 -9.43857e+04 Temperature Pressure (bar) Constr. rmsd 3.01109e+02 -1.09810e+02 2.11365e-04 DD step 11840499 load imb.: force 23.1% Step Time Lambda 11840500 236810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06577e+03 1.21697e+04 3.98376e+01 6.05949e+01 -9.09862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49073e+04 -1.52915e+04 -1.25849e+05 3.16559e+04 -9.41932e+04 Temperature Pressure (bar) Constr. rmsd 3.02804e+02 7.23883e+01 2.03264e-04 DD step 11840999 load imb.: force 17.1% Step Time Lambda 11841000 236820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93651e+03 1.22919e+04 2.61743e+01 8.00741e+01 -9.11424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50299e+04 -1.54692e+04 -1.26307e+05 3.12743e+04 -9.50326e+04 Temperature Pressure (bar) Constr. rmsd 2.99154e+02 -2.64219e+01 1.91856e-04 DD step 11841499 load imb.: force 20.4% Step Time Lambda 11841500 236830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95502e+03 1.21587e+04 1.49298e+01 6.99772e+01 -9.15706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49778e+04 -1.51812e+04 -1.26531e+05 3.12597e+04 -9.52712e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 -3.76613e+01 2.00212e-04 DD step 11841999 load imb.: force 20.2% Step Time Lambda 11842000 236840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94093e+03 1.23207e+04 2.82730e+01 6.25030e+01 -9.08325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48103e+04 -1.53088e+04 -1.25599e+05 3.15577e+04 -9.40414e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 -2.15641e+01 1.99396e-04 DD step 11842499 load imb.: force 19.4% Step Time Lambda 11842500 236850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07917e+03 1.21378e+04 2.21567e+01 6.59038e+01 -9.09057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47360e+04 -1.51735e+04 -1.25510e+05 3.11343e+04 -9.43758e+04 Temperature Pressure (bar) Constr. rmsd 2.97815e+02 -7.43868e+01 2.08892e-04 DD step 11842999 load imb.: force 18.4% Step Time Lambda 11843000 236860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06669e+03 1.24462e+04 1.43127e+01 5.64019e+01 -9.12655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52205e+04 -1.53921e+04 -1.26294e+05 3.12704e+04 -9.50241e+04 Temperature Pressure (bar) Constr. rmsd 2.99117e+02 6.30388e+01 1.99342e-04 DD step 11843499 load imb.: force 19.1% Step Time Lambda 11843500 236870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16993e+03 1.20988e+04 3.27718e+01 6.41007e+01 -9.09699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46353e+04 -1.52577e+04 -1.25497e+05 3.15623e+04 -9.39349e+04 Temperature Pressure (bar) Constr. rmsd 3.01909e+02 1.14448e+01 2.04915e-04 DD step 11843999 load imb.: force 23.1% Step Time Lambda 11844000 236880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99584e+03 1.20185e+04 2.50080e+01 6.76862e+01 -9.16914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43220e+04 -1.51471e+04 -1.26054e+05 3.12162e+04 -9.48373e+04 Temperature Pressure (bar) Constr. rmsd 2.98598e+02 -8.86768e+01 1.91561e-04 DD step 11844499 load imb.: force 22.0% Step Time Lambda 11844500 236890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21427e+03 1.23438e+04 2.96207e+01 7.30481e+01 -9.09837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49893e+04 -1.52428e+04 -1.25555e+05 3.11341e+04 -9.44209e+04 Temperature Pressure (bar) Constr. rmsd 2.97813e+02 2.51098e+01 1.94512e-04 DD step 11844999 load imb.: force 19.1% Step Time Lambda 11845000 236900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02469e+03 1.22794e+04 3.39599e+01 5.20517e+01 -9.09866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41921e+04 -1.51932e+04 -1.24982e+05 3.16658e+04 -9.33160e+04 Temperature Pressure (bar) Constr. rmsd 3.02899e+02 -2.58114e+01 1.98095e-04 DD step 11845499 load imb.: force 19.5% Step Time Lambda 11845500 236910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01804e+03 1.21860e+04 2.67608e+01 5.14945e+01 -9.09523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53582e+04 -1.53018e+04 -1.26330e+05 3.12713e+04 -9.50587e+04 Temperature Pressure (bar) Constr. rmsd 2.99125e+02 -2.04397e+00 1.94087e-04 DD step 11845999 load imb.: force 19.0% Step Time Lambda 11846000 236920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02457e+03 1.22796e+04 3.19121e+01 4.17867e+01 -9.08669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48182e+04 -1.53315e+04 -1.25639e+05 3.12872e+04 -9.43516e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 4.70910e+01 1.95951e-04 DD step 11846499 load imb.: force 16.5% Step Time Lambda 11846500 236930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21389e+03 1.23330e+04 4.09815e+01 6.19103e+01 -9.08668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49825e+04 -1.52756e+04 -1.25475e+05 3.14655e+04 -9.40096e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 -4.07416e+01 1.93965e-04 DD step 11846999 load imb.: force 18.3% Step Time Lambda 11847000 236940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97607e+03 1.23491e+04 2.81085e+01 5.26275e+01 -9.06974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56811e+04 -1.52325e+04 -1.26205e+05 3.09700e+04 -9.52350e+04 Temperature Pressure (bar) Constr. rmsd 2.96244e+02 6.93054e+01 1.98566e-04 DD step 11847499 load imb.: force 18.8% Step Time Lambda 11847500 236950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94529e+03 1.21162e+04 2.26743e+01 4.83762e+01 -9.12510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40535e+04 -1.51810e+04 -1.25353e+05 3.12770e+04 -9.40759e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 -3.43428e+01 1.99961e-04 DD step 11847999 load imb.: force 21.6% Step Time Lambda 11848000 236960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99314e+03 1.22819e+04 3.48087e+01 5.37529e+01 -9.15664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47864e+04 -1.51674e+04 -1.26157e+05 3.12636e+04 -9.48929e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 2.67002e-01 1.98727e-04 DD step 11848499 load imb.: force 20.4% Step Time Lambda 11848500 236970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93882e+03 1.21206e+04 3.58152e+01 6.27621e+01 -9.06605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41907e+04 -1.51279e+04 -1.24821e+05 3.13354e+04 -9.34856e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 -1.09175e+02 1.92161e-04 DD step 11848999 load imb.: force 17.9% Step Time Lambda 11849000 236980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93194e+03 1.23957e+04 3.16100e+01 5.83520e+01 -9.07357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52505e+04 -1.53068e+04 -1.25875e+05 3.15462e+04 -9.43292e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 6.23165e+00 1.90038e-04 DD step 11849499 load imb.: force 18.5% Step Time Lambda 11849500 236990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90713e+03 1.20829e+04 4.45249e+01 5.55085e+01 -9.14174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46328e+04 -1.51752e+04 -1.26135e+05 3.15920e+04 -9.45433e+04 Temperature Pressure (bar) Constr. rmsd 3.02193e+02 -8.24515e+01 1.98653e-04 DD step 11849999 load imb.: force 18.9% Step Time Lambda 11850000 237000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95306e+03 1.23432e+04 2.93044e+01 4.60673e+01 -9.09304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51960e+04 -1.51127e+04 -1.25867e+05 3.10493e+04 -9.48181e+04 Temperature Pressure (bar) Constr. rmsd 2.97002e+02 -2.43632e+01 1.86909e-04 DD step 11850499 load imb.: force 19.2% Step Time Lambda 11850500 237010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03499e+03 1.23877e+04 4.50930e+01 6.30845e+01 -9.13207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52158e+04 -1.53738e+04 -1.26380e+05 3.15031e+04 -9.48765e+04 Temperature Pressure (bar) Constr. rmsd 3.01342e+02 1.94823e+01 1.97232e-04 DD step 11850999 load imb.: force 21.1% Step Time Lambda 11851000 237020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92851e+03 1.21727e+04 2.23471e+01 7.32453e+01 -9.09354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48497e+04 -1.53560e+04 -1.25944e+05 3.16231e+04 -9.43211e+04 Temperature Pressure (bar) Constr. rmsd 3.02491e+02 -1.75982e+01 1.92777e-04 DD step 11851499 load imb.: force 16.3% Step Time Lambda 11851500 237030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14510e+03 1.21766e+04 2.21654e+01 6.39183e+01 -9.12235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48471e+04 -1.52606e+04 -1.25923e+05 3.10666e+04 -9.48568e+04 Temperature Pressure (bar) Constr. rmsd 2.97168e+02 7.66952e+01 1.92107e-04 DD step 11851999 load imb.: force 18.1% Step Time Lambda 11852000 237040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05418e+03 1.20250e+04 2.60230e+01 7.17555e+01 -9.10433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48993e+04 -1.52313e+04 -1.25997e+05 3.11766e+04 -9.48203e+04 Temperature Pressure (bar) Constr. rmsd 2.98219e+02 3.19884e+01 1.96551e-04 DD step 11852499 load imb.: force 18.3% Step Time Lambda 11852500 237050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91471e+03 1.22304e+04 3.27433e+01 6.64812e+01 -9.14493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41259e+04 -1.50522e+04 -1.25383e+05 3.16234e+04 -9.37596e+04 Temperature Pressure (bar) Constr. rmsd 3.02494e+02 -3.87047e+01 1.98291e-04 DD step 11852999 load imb.: force 18.6% Step Time Lambda 11853000 237060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17636e+03 1.24286e+04 2.74335e+01 5.36642e+01 -9.10902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47069e+04 -1.53526e+04 -1.25464e+05 3.14323e+04 -9.40315e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 -4.86327e+01 1.98957e-04 DD step 11853499 load imb.: force 21.2% Step Time Lambda 11853500 237070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19885e+03 1.21129e+04 4.93523e+01 8.45060e+01 -9.15165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50850e+04 -1.52433e+04 -1.26399e+05 3.16949e+04 -9.47044e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 -6.12556e+01 1.84828e-04 DD step 11853999 load imb.: force 17.8% Step Time Lambda 11854000 237080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04267e+03 1.21154e+04 2.33726e+01 5.31288e+01 -9.10488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48827e+04 -1.50801e+04 -1.25777e+05 3.11063e+04 -9.46708e+04 Temperature Pressure (bar) Constr. rmsd 2.97546e+02 -6.75326e+00 2.04889e-04 DD step 11854499 load imb.: force 18.9% Step Time Lambda 11854500 237090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12441e+03 1.19523e+04 1.53844e+01 6.85541e+01 -9.09900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50076e+04 -1.51570e+04 -1.25994e+05 3.15330e+04 -9.44610e+04 Temperature Pressure (bar) Constr. rmsd 3.01628e+02 1.72456e+01 1.88316e-04 DD step 11854999 load imb.: force 19.3% Step Time Lambda 11855000 237100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95586e+03 1.22465e+04 2.66637e+01 5.45887e+01 -9.08292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47440e+04 -1.51005e+04 -1.25390e+05 3.17385e+04 -9.36516e+04 Temperature Pressure (bar) Constr. rmsd 3.03595e+02 -4.99541e+01 1.96635e-04 DD step 11855499 load imb.: force 20.2% Step Time Lambda 11855500 237110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02957e+03 1.23656e+04 2.44526e+01 5.19273e+01 -9.14820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50516e+04 -1.52290e+04 -1.26291e+05 3.16362e+04 -9.46550e+04 Temperature Pressure (bar) Constr. rmsd 3.02615e+02 3.83929e+01 1.91147e-04 DD step 11855999 load imb.: force 20.7% Step Time Lambda 11856000 237120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99122e+03 1.22514e+04 3.91472e+01 5.98302e+01 -9.05763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49689e+04 -1.52517e+04 -1.25455e+05 3.15707e+04 -9.38845e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 -1.09395e+01 2.08134e-04 DD step 11856499 load imb.: force 18.0% Step Time Lambda 11856500 237130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12645e+03 1.23335e+04 2.51569e+01 6.74000e+01 -9.18210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44323e+04 -1.52628e+04 -1.25964e+05 3.11713e+04 -9.47922e+04 Temperature Pressure (bar) Constr. rmsd 2.98169e+02 2.91398e+01 2.03352e-04 DD step 11856999 load imb.: force 19.0% Step Time Lambda 11857000 237140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18839e+03 1.22103e+04 2.04618e+01 4.62678e+01 -9.08631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50262e+04 -1.52971e+04 -1.25721e+05 3.14079e+04 -9.43130e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 6.06291e+01 1.96828e-04 DD step 11857499 load imb.: force 18.3% Step Time Lambda 11857500 237150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89331e+03 1.24832e+04 3.34151e+01 4.28189e+01 -9.11449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49868e+04 -1.53574e+04 -1.26036e+05 3.16314e+04 -9.44050e+04 Temperature Pressure (bar) Constr. rmsd 3.02570e+02 -1.01779e+01 1.99842e-04 DD step 11857999 load imb.: force 20.5% Step Time Lambda 11858000 237160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02506e+03 1.22941e+04 4.52395e+01 5.96092e+01 -9.13857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49175e+04 -1.52203e+04 -1.26099e+05 3.13270e+04 -9.47725e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 -6.75160e+01 1.94096e-04 DD step 11858499 load imb.: force 17.0% Step Time Lambda 11858500 237170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28828e+03 1.22712e+04 3.83321e+01 5.07627e+01 -9.13044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47496e+04 -1.53277e+04 -1.25733e+05 3.09618e+04 -9.47714e+04 Temperature Pressure (bar) Constr. rmsd 2.96164e+02 -2.87217e+01 1.93947e-04 DD step 11858999 load imb.: force 18.7% Step Time Lambda 11859000 237180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89763e+03 1.23077e+04 3.80202e+01 6.74065e+01 -9.12089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46940e+04 -1.52491e+04 -1.25841e+05 3.10971e+04 -9.47442e+04 Temperature Pressure (bar) Constr. rmsd 2.97459e+02 1.74815e+01 1.89074e-04 DD step 11859499 load imb.: force 18.6% Step Time Lambda 11859500 237190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14485e+03 1.20392e+04 3.08566e+01 6.20534e+01 -9.14869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43112e+04 -1.51292e+04 -1.25650e+05 3.09723e+04 -9.46779e+04 Temperature Pressure (bar) Constr. rmsd 2.96266e+02 1.68408e+02 1.85746e-04 DD step 11859999 load imb.: force 20.3% Step Time Lambda 11860000 237200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00253e+03 1.26805e+04 4.01745e+01 7.53464e+01 -9.12593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58837e+04 -1.55598e+04 -1.26904e+05 3.10356e+04 -9.58688e+04 Temperature Pressure (bar) Constr. rmsd 2.96870e+02 -1.41632e+01 1.85196e-04 DD step 11860499 load imb.: force 21.1% Step Time Lambda 11860500 237210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16115e+03 1.21132e+04 1.57756e+01 3.69368e+01 -9.11376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53959e+04 -1.53359e+04 -1.26542e+05 3.16315e+04 -9.49108e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 8.11753e+01 2.01341e-04 DD step 11860999 load imb.: force 19.6% Step Time Lambda 11861000 237220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11485e+03 1.20663e+04 1.90471e+01 6.06098e+01 -9.13879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48116e+04 -1.52757e+04 -1.26214e+05 3.19218e+04 -9.42926e+04 Temperature Pressure (bar) Constr. rmsd 3.05348e+02 5.79932e+01 1.96881e-04 DD step 11861499 load imb.: force 20.7% Step Time Lambda 11861500 237230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91877e+03 1.20800e+04 2.30609e+01 6.46164e+01 -9.13510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51467e+04 -1.51915e+04 -1.26603e+05 3.13414e+04 -9.52612e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 8.65543e+01 1.86164e-04 DD step 11861999 load imb.: force 21.7% Step Time Lambda 11862000 237240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03196e+03 1.23034e+04 3.41127e+01 5.84168e+01 -9.12304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52799e+04 -1.54732e+04 -1.26556e+05 3.14046e+04 -9.51511e+04 Temperature Pressure (bar) Constr. rmsd 3.00400e+02 -3.48109e+01 2.12530e-04 DD step 11862499 load imb.: force 19.6% Step Time Lambda 11862500 237250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88785e+03 1.21410e+04 3.14854e+01 4.87671e+01 -9.14195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40752e+04 -1.51261e+04 -1.25512e+05 3.16286e+04 -9.38831e+04 Temperature Pressure (bar) Constr. rmsd 3.02543e+02 -7.90489e+01 1.93878e-04 DD step 11862999 load imb.: force 18.6% Step Time Lambda 11863000 237260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18726e+03 1.23870e+04 2.06742e+01 5.59596e+01 -9.08056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50544e+04 -1.54355e+04 -1.25645e+05 3.10206e+04 -9.46240e+04 Temperature Pressure (bar) Constr. rmsd 2.96727e+02 -2.13084e+01 1.93006e-04 DD step 11863499 load imb.: force 21.8% Step Time Lambda 11863500 237270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14330e+03 1.21941e+04 3.54973e+01 4.61840e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52157e+04 -1.52211e+04 -1.26175e+05 3.14410e+04 -9.47337e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 2.89649e+01 2.02304e-04 DD step 11863999 load imb.: force 21.2% Step Time Lambda 11864000 237280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03234e+03 1.21748e+04 1.85739e+01 5.93480e+01 -9.12355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48446e+04 -1.52234e+04 -1.26018e+05 3.19052e+04 -9.41131e+04 Temperature Pressure (bar) Constr. rmsd 3.05189e+02 9.02423e+01 2.04839e-04 DD step 11864499 load imb.: force 19.2% Step Time Lambda 11864500 237290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05816e+03 1.23222e+04 3.70148e+01 5.14875e+01 -9.12136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44629e+04 -1.51582e+04 -1.25366e+05 3.16918e+04 -9.36741e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 -7.90480e+01 2.07580e-04 DD step 11864999 load imb.: force 18.2% Step Time Lambda 11865000 237300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99783e+03 1.22783e+04 2.39416e+01 5.11110e+01 -9.08559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51931e+04 -1.52080e+04 -1.25906e+05 3.17070e+04 -9.41988e+04 Temperature Pressure (bar) Constr. rmsd 3.03293e+02 -2.65255e+01 1.96786e-04 DD step 11865499 load imb.: force 18.0% Step Time Lambda 11865500 237310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06151e+03 1.20783e+04 2.26772e+01 5.23685e+01 -9.12371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41245e+04 -1.50903e+04 -1.25237e+05 3.20258e+04 -9.32113e+04 Temperature Pressure (bar) Constr. rmsd 3.06342e+02 -6.16724e+01 2.00128e-04 DD step 11865999 load imb.: force 21.2% Step Time Lambda 11866000 237320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14559e+03 1.23493e+04 2.77464e+01 3.54752e+01 -9.19655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48716e+04 -1.52958e+04 -1.26575e+05 3.10370e+04 -9.55378e+04 Temperature Pressure (bar) Constr. rmsd 2.96884e+02 -5.21193e+01 1.92371e-04 DD step 11866499 load imb.: force 19.3% Step Time Lambda 11866500 237330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05148e+03 1.25322e+04 2.54886e+01 4.17743e+01 -9.10411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51548e+04 -1.53800e+04 -1.25925e+05 3.12090e+04 -9.47159e+04 Temperature Pressure (bar) Constr. rmsd 2.98529e+02 -1.02397e+02 1.96084e-04 DD step 11866999 load imb.: force 19.8% Step Time Lambda 11867000 237340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91235e+03 1.22119e+04 4.26044e+01 6.63040e+01 -9.07451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51299e+04 -1.51388e+04 -1.25781e+05 3.13753e+04 -9.44052e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 3.96865e+01 1.83472e-04 DD step 11867499 load imb.: force 18.6% Step Time Lambda 11867500 237350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12779e+03 1.22117e+04 3.10436e+01 5.90192e+01 -9.15251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45382e+04 -1.51744e+04 -1.25808e+05 3.09613e+04 -9.48468e+04 Temperature Pressure (bar) Constr. rmsd 2.96160e+02 3.80480e+01 1.87871e-04 DD step 11867999 load imb.: force 25.0% Step Time Lambda 11868000 237360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12920e+03 1.21774e+04 4.07202e+01 8.59747e+01 -9.12759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48033e+04 -1.53533e+04 -1.25999e+05 3.09739e+04 -9.50253e+04 Temperature Pressure (bar) Constr. rmsd 2.96281e+02 1.53046e+01 1.94509e-04 DD step 11868499 load imb.: force 23.7% Step Time Lambda 11868500 237370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96364e+03 1.22879e+04 3.29107e+01 5.79506e+01 -9.14593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46432e+04 -1.53052e+04 -1.26065e+05 3.11311e+04 -9.49341e+04 Temperature Pressure (bar) Constr. rmsd 2.97784e+02 -3.74722e+01 2.01804e-04 DD step 11868999 load imb.: force 20.3% Step Time Lambda 11869000 237380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08719e+03 1.20967e+04 3.88093e+01 6.99673e+01 -9.11605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48604e+04 -1.52558e+04 -1.25984e+05 3.11622e+04 -9.48218e+04 Temperature Pressure (bar) Constr. rmsd 2.98081e+02 -2.05192e+01 1.87587e-04 DD step 11869499 load imb.: force 20.8% Step Time Lambda 11869500 237390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91640e+03 1.22771e+04 2.42478e+01 4.77853e+01 -9.07950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42650e+04 -1.52786e+04 -1.25073e+05 3.14648e+04 -9.36082e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 -5.25864e+01 1.95452e-04 DD step 11869999 load imb.: force 18.8% Step Time Lambda 11870000 237400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97890e+03 1.22502e+04 1.99456e+01 5.70395e+01 -9.09507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49733e+04 -1.53824e+04 -1.26000e+05 3.10845e+04 -9.49159e+04 Temperature Pressure (bar) Constr. rmsd 2.97339e+02 5.50462e+01 1.95491e-04 DD step 11870499 load imb.: force 20.0% Step Time Lambda 11870500 237410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99882e+03 1.21172e+04 3.28779e+01 5.49666e+01 -9.13501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46222e+04 -1.51315e+04 -1.25900e+05 3.14506e+04 -9.44493e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 9.34065e+01 1.93866e-04 DD step 11870999 load imb.: force 21.8% Step Time Lambda 11871000 237420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94882e+03 1.18969e+04 4.17523e+01 4.91391e+01 -9.09043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41162e+04 -1.51073e+04 -1.25191e+05 3.14844e+04 -9.37067e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 6.73539e+01 1.87587e-04 DD step 11871499 load imb.: force 19.1% Step Time Lambda 11871500 237430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09708e+03 1.20614e+04 3.30068e+01 6.53128e+01 -9.13175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52730e+04 -1.52517e+04 -1.26585e+05 3.15161e+04 -9.50692e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 -2.99435e+01 1.96944e-04 DD step 11871999 load imb.: force 18.6% Step Time Lambda 11872000 237440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03364e+03 1.25498e+04 2.13619e+01 5.05533e+01 -9.15316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47135e+04 -1.55212e+04 -1.26111e+05 3.18521e+04 -9.42588e+04 Temperature Pressure (bar) Constr. rmsd 3.04681e+02 -5.24882e+01 1.94261e-04 DD step 11872499 load imb.: force 22.4% Step Time Lambda 11872500 237450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13120e+03 1.21630e+04 2.89068e+01 6.72625e+01 -9.13436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43068e+04 -1.52761e+04 -1.25536e+05 3.16432e+04 -9.38928e+04 Temperature Pressure (bar) Constr. rmsd 3.02683e+02 1.51533e+01 2.02240e-04 DD step 11872999 load imb.: force 18.7% Step Time Lambda 11873000 237460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30720e+03 1.22159e+04 3.30624e+01 5.40285e+01 -9.15978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45589e+04 -1.53861e+04 -1.25933e+05 3.13815e+04 -9.45511e+04 Temperature Pressure (bar) Constr. rmsd 3.00180e+02 1.73778e+01 1.89305e-04 DD step 11873499 load imb.: force 19.2% Step Time Lambda 11873500 237470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34653e+03 1.22165e+04 1.35326e+01 5.73999e+01 -9.12026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47891e+04 -1.53966e+04 -1.25754e+05 3.13935e+04 -9.43609e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 2.69764e+01 1.98001e-04 DD step 11873999 load imb.: force 19.2% Step Time Lambda 11874000 237480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02946e+03 1.21613e+04 1.19693e+01 5.63240e+01 -9.08510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47427e+04 -1.53751e+04 -1.25710e+05 3.10125e+04 -9.46973e+04 Temperature Pressure (bar) Constr. rmsd 2.96649e+02 1.01134e+01 1.85510e-04 DD step 11874499 load imb.: force 18.2% Step Time Lambda 11874500 237490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07685e+03 1.21459e+04 3.06708e+01 4.47219e+01 -9.13898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43406e+04 -1.54228e+04 -1.25855e+05 3.06114e+04 -9.52436e+04 Temperature Pressure (bar) Constr. rmsd 2.92813e+02 -5.15599e+01 1.96943e-04 DD step 11874999 load imb.: force 24.3% Step Time Lambda 11875000 237500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96918e+03 1.22338e+04 3.64644e+01 9.86183e+01 -9.08566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50907e+04 -1.52721e+04 -1.25881e+05 3.13985e+04 -9.44829e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 -1.14117e+01 1.89554e-04 DD step 11875499 load imb.: force 21.3% Step Time Lambda 11875500 237510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87235e+03 1.24302e+04 1.58632e+01 5.01297e+01 -9.13484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53552e+04 -1.52870e+04 -1.26622e+05 3.14105e+04 -9.52116e+04 Temperature Pressure (bar) Constr. rmsd 3.00457e+02 -4.62402e+01 1.97377e-04 DD step 11875999 load imb.: force 21.6% Step Time Lambda 11876000 237520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06214e+03 1.18950e+04 2.94331e+01 6.58799e+01 -9.09456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47576e+04 -1.50979e+04 -1.25749e+05 3.14841e+04 -9.42644e+04 Temperature Pressure (bar) Constr. rmsd 3.01161e+02 1.03870e+01 1.93973e-04 DD step 11876499 load imb.: force 20.0% Step Time Lambda 11876500 237530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13255e+03 1.24139e+04 2.65753e+01 5.93782e+01 -9.14163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47026e+04 -1.52602e+04 -1.25747e+05 3.16117e+04 -9.41350e+04 Temperature Pressure (bar) Constr. rmsd 3.02382e+02 -3.10434e+01 1.99859e-04 DD step 11876999 load imb.: force 17.1% Step Time Lambda 11877000 237540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02038e+03 1.25045e+04 3.54090e+01 5.96281e+01 -9.12790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56425e+04 -1.53714e+04 -1.26673e+05 3.15726e+04 -9.51005e+04 Temperature Pressure (bar) Constr. rmsd 3.02007e+02 4.16155e+01 1.99258e-04 DD step 11877499 load imb.: force 17.9% Step Time Lambda 11877500 237550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06360e+03 1.21039e+04 3.73586e+01 9.23106e+01 -9.13295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50624e+04 -1.52981e+04 -1.26393e+05 3.14888e+04 -9.49041e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 -1.15280e+01 2.00792e-04 DD step 11877999 load imb.: force 16.6% Step Time Lambda 11878000 237560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13739e+03 1.23108e+04 3.01291e+01 6.13774e+01 -9.09154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47131e+04 -1.52776e+04 -1.25366e+05 3.05858e+04 -9.47807e+04 Temperature Pressure (bar) Constr. rmsd 2.92568e+02 -5.72004e+00 1.93161e-04 DD step 11878499 load imb.: force 21.6% Step Time Lambda 11878500 237570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97612e+03 1.19882e+04 4.83811e+01 5.78938e+01 -9.15116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46219e+04 -1.51340e+04 -1.26197e+05 3.16105e+04 -9.45865e+04 Temperature Pressure (bar) Constr. rmsd 3.02370e+02 5.10867e+01 2.01352e-04 DD step 11878999 load imb.: force 20.6% Step Time Lambda 11879000 237580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92172e+03 1.22910e+04 2.33008e+01 4.06603e+01 -9.13685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46999e+04 -1.52541e+04 -1.26046e+05 3.17582e+04 -9.42875e+04 Temperature Pressure (bar) Constr. rmsd 3.03783e+02 -4.28299e+01 2.00957e-04 DD step 11879499 load imb.: force 21.0% Step Time Lambda 11879500 237590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10692e+03 1.20856e+04 2.99843e+01 6.26794e+01 -9.13327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48482e+04 -1.52970e+04 -1.26193e+05 3.13608e+04 -9.48320e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 1.46011e+01 2.02561e-04 DD step 11879999 load imb.: force 26.3% Step Time Lambda 11880000 237600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04046e+03 1.22103e+04 2.63474e+01 1.10762e+02 -9.12729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45873e+04 -1.53223e+04 -1.25795e+05 3.12359e+04 -9.45587e+04 Temperature Pressure (bar) Constr. rmsd 2.98786e+02 2.78400e+01 2.05449e-04 DD step 11880499 load imb.: force 19.5% Step Time Lambda 11880500 237610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28487e+03 1.22986e+04 3.89183e+01 4.50019e+01 -9.15319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54256e+04 -1.53709e+04 -1.26661e+05 3.14110e+04 -9.52500e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 2.31793e+01 2.02516e-04 DD step 11880999 load imb.: force 20.6% Step Time Lambda 11881000 237620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12959e+03 1.24524e+04 3.18075e+01 7.18381e+01 -9.12434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53456e+04 -1.54285e+04 -1.26332e+05 3.09577e+04 -9.53742e+04 Temperature Pressure (bar) Constr. rmsd 2.96125e+02 -3.47410e-01 1.96855e-04 DD step 11881499 load imb.: force 19.1% Step Time Lambda 11881500 237630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06383e+03 1.21326e+04 2.28834e+01 4.47260e+01 -9.08052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48350e+04 -1.53013e+04 -1.25677e+05 3.10036e+04 -9.46739e+04 Temperature Pressure (bar) Constr. rmsd 2.96565e+02 -3.66139e+01 1.89222e-04 DD step 11881999 load imb.: force 19.7% Step Time Lambda 11882000 237640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98307e+03 1.22157e+04 3.98548e+01 4.99782e+01 -9.09240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44766e+04 -1.53270e+04 -1.25439e+05 3.13147e+04 -9.41243e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 -5.64732e+00 1.96422e-04 DD step 11882499 load imb.: force 18.4% Step Time Lambda 11882500 237650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15084e+03 1.23649e+04 3.01555e+01 6.14392e+01 -9.09525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43796e+04 -1.52987e+04 -1.25023e+05 3.15655e+04 -9.34579e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 -7.63623e+01 2.02335e-04 DD step 11882999 load imb.: force 20.7% Step Time Lambda 11883000 237660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97132e+03 1.24717e+04 3.03602e+01 5.35241e+01 -9.06386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49787e+04 -1.53082e+04 -1.25399e+05 3.10013e+04 -9.43973e+04 Temperature Pressure (bar) Constr. rmsd 2.96543e+02 -4.24622e+01 2.05927e-04 DD step 11883499 load imb.: force 18.6% Step Time Lambda 11883500 237670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83691e+03 1.20939e+04 4.74983e+01 4.20259e+01 -9.11125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43529e+04 -1.50139e+04 -1.25459e+05 3.15527e+04 -9.39064e+04 Temperature Pressure (bar) Constr. rmsd 3.01817e+02 -4.40917e+01 1.98889e-04 DD step 11883999 load imb.: force 18.2% Step Time Lambda 11884000 237680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01518e+03 1.22816e+04 2.07381e+01 6.22586e+01 -9.10142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46580e+04 -1.52216e+04 -1.25514e+05 3.16137e+04 -9.39003e+04 Temperature Pressure (bar) Constr. rmsd 3.02401e+02 3.96372e+01 2.05636e-04 DD step 11884499 load imb.: force 15.8% Step Time Lambda 11884500 237690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04417e+03 1.22132e+04 4.37876e+01 5.07303e+01 -9.13539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46906e+04 -1.51782e+04 -1.25871e+05 3.13977e+04 -9.44731e+04 Temperature Pressure (bar) Constr. rmsd 3.00334e+02 9.45773e+00 2.01275e-04 DD step 11884999 load imb.: force 19.2% Step Time Lambda 11885000 237700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17123e+03 1.20859e+04 3.47364e+01 7.34127e+01 -9.11503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48877e+04 -1.52247e+04 -1.25897e+05 3.14586e+04 -9.44388e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 -1.58430e+01 2.04614e-04 DD step 11885499 load imb.: force 18.1% Step Time Lambda 11885500 237710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98377e+03 1.21857e+04 2.47090e+01 6.60607e+01 -9.11198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45500e+04 -1.51010e+04 -1.25511e+05 3.10412e+04 -9.44693e+04 Temperature Pressure (bar) Constr. rmsd 2.96924e+02 -1.27809e+01 1.87609e-04 DD step 11885999 load imb.: force 18.5% Step Time Lambda 11886000 237720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94970e+03 1.24246e+04 3.70278e+01 6.44073e+01 -9.10700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43837e+04 -1.52795e+04 -1.25257e+05 3.06528e+04 -9.46046e+04 Temperature Pressure (bar) Constr. rmsd 2.93209e+02 -8.10581e+01 1.87298e-04 DD step 11886499 load imb.: force 21.1% Step Time Lambda 11886500 237730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95823e+03 1.22864e+04 1.78587e+01 5.49923e+01 -9.08090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49572e+04 -1.53611e+04 -1.25810e+05 3.15418e+04 -9.42681e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 5.32452e+01 2.01527e-04 DD step 11886999 load imb.: force 19.6% Step Time Lambda 11887000 237740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98230e+03 1.22303e+04 2.74757e+01 7.81150e+01 -9.10001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47616e+04 -1.52235e+04 -1.25667e+05 3.14299e+04 -9.42372e+04 Temperature Pressure (bar) Constr. rmsd 3.00642e+02 -9.20497e+00 2.03515e-04 DD step 11887499 load imb.: force 18.5% Step Time Lambda 11887500 237750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84959e+03 1.24515e+04 3.49569e+01 5.97703e+01 -9.08602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53170e+04 -1.51769e+04 -1.25958e+05 3.16633e+04 -9.42950e+04 Temperature Pressure (bar) Constr. rmsd 3.02874e+02 -2.15985e+01 1.95681e-04 DD step 11887999 load imb.: force 17.3% Step Time Lambda 11888000 237760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14319e+03 1.20472e+04 3.22523e+01 7.60958e+01 -9.11037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47985e+04 -1.52450e+04 -1.25848e+05 3.13434e+04 -9.45050e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 2.83961e+01 1.85574e-04 DD step 11888499 load imb.: force 19.5% Step Time Lambda 11888500 237770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15984e+03 1.22862e+04 4.17985e+01 7.10564e+01 -9.12804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47718e+04 -1.53073e+04 -1.25801e+05 3.13863e+04 -9.44142e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 -1.52033e+01 1.98046e-04 DD step 11888999 load imb.: force 19.8% Step Time Lambda 11889000 237780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07059e+03 1.21619e+04 3.00340e+01 6.12809e+01 -9.14616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51924e+04 -1.52869e+04 -1.26617e+05 3.13536e+04 -9.52635e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 5.01945e+01 2.01813e-04 DD step 11889499 load imb.: force 20.9% Step Time Lambda 11889500 237790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97512e+03 1.20897e+04 4.08978e+01 5.97264e+01 -9.12528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50560e+04 -1.53238e+04 -1.26467e+05 3.09421e+04 -9.55250e+04 Temperature Pressure (bar) Constr. rmsd 2.95976e+02 1.00795e+02 2.00956e-04 DD step 11889999 load imb.: force 18.8% Step Time Lambda 11890000 237800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07190e+03 1.22210e+04 3.10333e+01 5.03765e+01 -9.10309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48092e+04 -1.53596e+04 -1.25825e+05 3.13522e+04 -9.44732e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 9.68195e+00 1.93749e-04 DD step 11890499 load imb.: force 21.0% Step Time Lambda 11890500 237810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08899e+03 1.21635e+04 4.28873e+01 5.41603e+01 -9.12080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44741e+04 -1.51638e+04 -1.25496e+05 3.11751e+04 -9.43214e+04 Temperature Pressure (bar) Constr. rmsd 2.98205e+02 4.92253e+01 1.92222e-04 DD step 11890999 load imb.: force 22.0% Step Time Lambda 11891000 237820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16219e+03 1.19923e+04 3.56118e+01 4.46310e+01 -9.13160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44724e+04 -1.51178e+04 -1.25672e+05 3.13858e+04 -9.42857e+04 Temperature Pressure (bar) Constr. rmsd 3.00220e+02 7.27478e+01 2.07116e-04 DD step 11891499 load imb.: force 18.5% Step Time Lambda 11891500 237830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09971e+03 1.22506e+04 3.93513e+01 6.18523e+01 -9.16387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54494e+04 -1.54092e+04 -1.27046e+05 3.11531e+04 -9.58926e+04 Temperature Pressure (bar) Constr. rmsd 2.97995e+02 -2.05085e+01 2.07577e-04 DD step 11891999 load imb.: force 20.8% Step Time Lambda 11892000 237840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99335e+03 1.23628e+04 4.36865e+01 5.86813e+01 -9.10239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46171e+04 -1.52771e+04 -1.25460e+05 3.14244e+04 -9.40352e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 -2.95217e+01 1.96686e-04 DD step 11892499 load imb.: force 21.6% Step Time Lambda 11892500 237850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06587e+03 1.23885e+04 3.31685e+01 7.10881e+01 -9.09410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53828e+04 -1.53443e+04 -1.26109e+05 3.14002e+04 -9.47091e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 -5.96946e+01 2.06032e-04 DD step 11892999 load imb.: force 19.9% Step Time Lambda 11893000 237860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08493e+03 1.21677e+04 2.93478e+01 6.14834e+01 -9.05698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50318e+04 -1.52867e+04 -1.25545e+05 3.14487e+04 -9.40961e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 1.55297e+01 1.92495e-04 DD step 11893499 load imb.: force 19.3% Step Time Lambda 11893500 237870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10464e+03 1.20617e+04 3.48568e+01 5.72332e+01 -9.07138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48570e+04 -1.52274e+04 -1.25540e+05 3.12943e+04 -9.42455e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 -7.30664e+01 1.84363e-04 DD step 11893999 load imb.: force 23.1% Step Time Lambda 11894000 237880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02856e+03 1.23566e+04 2.12773e+01 5.50283e+01 -9.10256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54711e+04 -1.53975e+04 -1.26433e+05 3.14378e+04 -9.49950e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 -2.58019e+01 1.90713e-04 DD step 11894499 load imb.: force 24.6% Step Time Lambda 11894500 237890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13679e+03 1.21401e+04 3.18419e+01 8.07599e+01 -9.08708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50163e+04 -1.53703e+04 -1.25868e+05 3.11439e+04 -9.47241e+04 Temperature Pressure (bar) Constr. rmsd 2.97907e+02 1.37810e+01 1.87642e-04 DD step 11894999 load imb.: force 21.2% Step Time Lambda 11895000 237900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05708e+03 1.20796e+04 2.70142e+01 5.87226e+01 -9.14148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41901e+04 -1.52129e+04 -1.25595e+05 3.09831e+04 -9.46124e+04 Temperature Pressure (bar) Constr. rmsd 2.96368e+02 4.30606e+00 1.90376e-04 DD step 11895499 load imb.: force 19.3% Step Time Lambda 11895500 237910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13786e+03 1.23474e+04 2.44568e+01 6.34034e+01 -9.16222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48914e+04 -1.53933e+04 -1.26334e+05 3.14311e+04 -9.49028e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 -5.92873e+01 2.10980e-04 DD step 11895999 load imb.: force 20.1% Step Time Lambda 11896000 237920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77227e+03 1.20069e+04 3.67578e+01 9.80351e+01 -9.06351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48359e+04 -1.51467e+04 -1.25704e+05 3.12735e+04 -9.44304e+04 Temperature Pressure (bar) Constr. rmsd 2.99146e+02 3.21329e+00 1.88084e-04 DD step 11896499 load imb.: force 18.2% Step Time Lambda 11896500 237930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13772e+03 1.20522e+04 3.45184e+01 5.97058e+01 -9.04962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46695e+04 -1.51471e+04 -1.25029e+05 3.15308e+04 -9.34979e+04 Temperature Pressure (bar) Constr. rmsd 3.01608e+02 4.77116e+00 1.97014e-04 DD step 11896999 load imb.: force 19.5% Step Time Lambda 11897000 237940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99378e+03 1.22088e+04 2.98558e+01 6.33384e+01 -9.15290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45054e+04 -1.52303e+04 -1.25969e+05 3.14106e+04 -9.45583e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 2.12760e+01 1.88813e-04 DD step 11897499 load imb.: force 24.9% Step Time Lambda 11897500 237950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27615e+03 1.22291e+04 2.60789e+01 8.27263e+01 -9.09277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50854e+04 -1.52929e+04 -1.25692e+05 3.09685e+04 -9.47234e+04 Temperature Pressure (bar) Constr. rmsd 2.96229e+02 -8.14696e+01 2.01676e-04 DD step 11897999 load imb.: force 18.8% Step Time Lambda 11898000 237960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32044e+03 1.21552e+04 2.76589e+01 4.88493e+01 -9.06836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51747e+04 -1.53769e+04 -1.25683e+05 3.12680e+04 -9.44150e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 -4.49918e+01 1.91931e-04 DD step 11898499 load imb.: force 18.4% Step Time Lambda 11898500 237970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97985e+03 1.17903e+04 3.68822e+01 8.22763e+01 -9.06786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39989e+04 -1.50358e+04 -1.24824e+05 3.13267e+04 -9.34972e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 5.92431e+00 1.88756e-04 DD step 11898999 load imb.: force 22.2% Step Time Lambda 11899000 237980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02947e+03 1.23384e+04 3.34214e+01 5.60563e+01 -9.11073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44426e+04 -1.53132e+04 -1.25406e+05 3.12676e+04 -9.41382e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 1.64933e+01 1.99590e-04 DD step 11899499 load imb.: force 21.0% Step Time Lambda 11899500 237990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90444e+03 1.22351e+04 1.89919e+01 5.42975e+01 -9.09355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50275e+04 -1.52549e+04 -1.26005e+05 3.11603e+04 -9.48448e+04 Temperature Pressure (bar) Constr. rmsd 2.98063e+02 -7.43824e+01 2.02249e-04 DD step 11899999 load imb.: force 24.6% Step Time Lambda 11900000 238000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07732e+03 1.20580e+04 3.90183e+01 6.25740e+01 -9.01195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50060e+04 -1.53100e+04 -1.25199e+05 3.12348e+04 -9.39639e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 3.25314e+01 1.78296e-04 DD step 11900499 load imb.: force 18.7% Step Time Lambda 11900500 238010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26019e+03 1.22559e+04 2.20591e+01 7.57449e+01 -9.07740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51337e+04 -1.54130e+04 -1.25707e+05 3.15089e+04 -9.41979e+04 Temperature Pressure (bar) Constr. rmsd 3.01398e+02 -5.30900e+01 2.03486e-04 DD step 11900999 load imb.: force 20.3% Step Time Lambda 11901000 238020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00183e+03 1.20923e+04 4.07988e+01 5.77036e+01 -9.11424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46846e+04 -1.51414e+04 -1.25776e+05 3.14172e+04 -9.43586e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 -3.37275e+01 1.94079e-04 DD step 11901499 load imb.: force 17.6% Step Time Lambda 11901500 238030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09685e+03 1.21522e+04 2.39667e+01 6.07498e+01 -9.11556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42001e+04 -1.53947e+04 -1.25417e+05 3.11087e+04 -9.43079e+04 Temperature Pressure (bar) Constr. rmsd 2.97570e+02 2.45457e+00 1.86067e-04 DD step 11901999 load imb.: force 19.4% Step Time Lambda 11902000 238040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99161e+03 1.20978e+04 3.29851e+01 6.84401e+01 -9.12221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49939e+04 -1.53579e+04 -1.26383e+05 3.14944e+04 -9.48887e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 3.58062e+01 1.94685e-04 DD step 11902499 load imb.: force 20.6% Step Time Lambda 11902500 238050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15784e+03 1.23137e+04 3.74528e+01 7.28949e+01 -9.10558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51752e+04 -1.52466e+04 -1.25896e+05 3.16586e+04 -9.42371e+04 Temperature Pressure (bar) Constr. rmsd 3.02830e+02 2.50322e+00 2.00470e-04 DD step 11902999 load imb.: force 19.1% Step Time Lambda 11903000 238060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12011e+03 1.21048e+04 2.22366e+01 6.78180e+01 -9.14887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44959e+04 -1.52309e+04 -1.25901e+05 3.12223e+04 -9.46783e+04 Temperature Pressure (bar) Constr. rmsd 2.98657e+02 -4.78425e+01 2.15209e-04 DD step 11903499 load imb.: force 17.3% Step Time Lambda 11903500 238070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22065e+03 1.23289e+04 2.01833e+01 5.41525e+01 -9.08260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55606e+04 -1.54695e+04 -1.26232e+05 3.11767e+04 -9.50555e+04 Temperature Pressure (bar) Constr. rmsd 2.98221e+02 -2.16070e+01 1.96309e-04 DD step 11903999 load imb.: force 20.6% Step Time Lambda 11904000 238080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04359e+03 1.22798e+04 3.56924e+01 6.87605e+01 -9.14893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47749e+04 -1.53171e+04 -1.26153e+05 3.12220e+04 -9.49314e+04 Temperature Pressure (bar) Constr. rmsd 2.98654e+02 -3.58310e+00 1.99995e-04 DD step 11904499 load imb.: force 21.4% Step Time Lambda 11904500 238090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03086e+03 1.21332e+04 1.94149e+01 6.05303e+01 -9.09888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50772e+04 -1.52865e+04 -1.26109e+05 3.10939e+04 -9.50146e+04 Temperature Pressure (bar) Constr. rmsd 2.97429e+02 5.57844e+01 1.84392e-04 DD step 11904999 load imb.: force 18.9% Step Time Lambda 11905000 238100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22610e+03 1.20892e+04 2.95967e+01 6.02288e+01 -9.10984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49580e+04 -1.52884e+04 -1.25940e+05 3.11077e+04 -9.48320e+04 Temperature Pressure (bar) Constr. rmsd 2.97560e+02 5.27021e+01 2.00961e-04 DD step 11905499 load imb.: force 19.6% Step Time Lambda 11905500 238110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07758e+03 1.20806e+04 2.63934e+01 6.03042e+01 -9.08956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43097e+04 -1.51915e+04 -1.25152e+05 3.16549e+04 -9.34970e+04 Temperature Pressure (bar) Constr. rmsd 3.02794e+02 -3.40537e+01 1.84766e-04 DD step 11905999 load imb.: force 17.3% Step Time Lambda 11906000 238120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09544e+03 1.23391e+04 4.58469e+01 5.52539e+01 -9.07521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49766e+04 -1.53122e+04 -1.25505e+05 3.10024e+04 -9.45029e+04 Temperature Pressure (bar) Constr. rmsd 2.96553e+02 9.95009e+00 1.87513e-04 DD step 11906499 load imb.: force 22.3% Step Time Lambda 11906500 238130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13167e+03 1.19505e+04 4.49357e+01 8.25766e+01 -9.08831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46673e+04 -1.52786e+04 -1.25619e+05 3.13372e+04 -9.42821e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 5.33065e+01 1.91391e-04 DD step 11906999 load imb.: force 17.7% Step Time Lambda 11907000 238140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03454e+03 1.23675e+04 2.21925e+01 6.89781e+01 -9.10033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51009e+04 -1.53148e+04 -1.25926e+05 3.12812e+04 -9.46445e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 -3.68248e-01 1.90438e-04 DD step 11907499 load imb.: force 18.5% Step Time Lambda 11907500 238150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99811e+03 1.23270e+04 2.89452e+01 7.74265e+01 -9.09222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50309e+04 -1.52966e+04 -1.25818e+05 3.13847e+04 -9.44335e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 2.16123e+01 1.96904e-04 DD step 11907999 load imb.: force 18.3% Step Time Lambda 11908000 238160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08353e+03 1.21889e+04 2.26503e+01 5.75782e+01 -9.15764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.52088e+04 -1.26194e+05 3.13253e+04 -9.48691e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 4.16159e+01 1.90989e-04 DD step 11908499 load imb.: force 21.7% Step Time Lambda 11908500 238170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94169e+03 1.20019e+04 3.59562e+01 4.92643e+01 -9.09253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44254e+04 -1.50779e+04 -1.25400e+05 3.17638e+04 -9.36360e+04 Temperature Pressure (bar) Constr. rmsd 3.03836e+02 5.43706e+01 1.92073e-04 DD step 11908999 load imb.: force 19.3% Step Time Lambda 11909000 238180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03365e+03 1.20830e+04 3.70655e+01 6.27336e+01 -9.07857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44410e+04 -1.50851e+04 -1.25095e+05 3.15682e+04 -9.35270e+04 Temperature Pressure (bar) Constr. rmsd 3.01966e+02 5.35654e+01 2.04105e-04 DD step 11909499 load imb.: force 20.0% Step Time Lambda 11909500 238190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10494e+03 1.21348e+04 2.40797e+01 5.37971e+01 -9.10398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43144e+04 -1.52131e+04 -1.25250e+05 3.14163e+04 -9.38334e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -8.69824e+01 1.99978e-04 DD step 11909999 load imb.: force 20.6% Step Time Lambda 11910000 238200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28712e+03 1.22594e+04 3.16671e+01 5.72857e+01 -9.13650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43521e+04 -1.54350e+04 -1.25517e+05 3.16555e+04 -9.38612e+04 Temperature Pressure (bar) Constr. rmsd 3.02800e+02 -6.31951e+00 1.97312e-04 DD step 11910499 load imb.: force 19.8% Step Time Lambda 11910500 238210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04890e+03 1.21554e+04 2.89638e+01 7.24932e+01 -9.11777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52033e+04 -1.52600e+04 -1.26335e+05 3.22598e+04 -9.40755e+04 Temperature Pressure (bar) Constr. rmsd 3.08581e+02 5.44529e+01 2.01380e-04 DD step 11910999 load imb.: force 21.5% Step Time Lambda 11911000 238220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98917e+03 1.20951e+04 3.00944e+01 6.39723e+01 -9.07062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50865e+04 -1.52550e+04 -1.25869e+05 3.15900e+04 -9.42793e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 1.58921e+01 2.02559e-04 DD step 11911499 load imb.: force 17.6% Step Time Lambda 11911500 238230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08634e+03 1.21902e+04 3.49772e+01 4.89515e+01 -9.11567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51515e+04 -1.52035e+04 -1.26151e+05 3.18388e+04 -9.43125e+04 Temperature Pressure (bar) Constr. rmsd 3.04554e+02 3.17619e+00 2.00937e-04 DD step 11911999 load imb.: force 19.8% Step Time Lambda 11912000 238240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25076e+03 1.22866e+04 1.95751e+01 5.69874e+01 -9.08130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54304e+04 -1.54207e+04 -1.26050e+05 3.12846e+04 -9.47655e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 -7.14247e+00 1.93689e-04 DD step 11912499 load imb.: force 19.6% Step Time Lambda 11912500 238250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19123e+03 1.23778e+04 3.77346e+01 4.60425e+01 -9.09019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49984e+04 -1.52775e+04 -1.25525e+05 3.13100e+04 -9.42150e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 4.44561e+01 1.99559e-04 DD step 11912999 load imb.: force 17.4% Step Time Lambda 11913000 238260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04128e+03 1.22709e+04 4.10879e+01 5.52543e+01 -9.06604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51172e+04 -1.52248e+04 -1.25594e+05 3.10706e+04 -9.45233e+04 Temperature Pressure (bar) Constr. rmsd 2.97205e+02 -9.63451e+01 1.90070e-04 DD step 11913499 load imb.: force 20.9% Step Time Lambda 11913500 238270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04941e+03 1.22529e+04 1.87846e+01 8.20119e+01 -9.10941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55185e+04 -1.53630e+04 -1.26573e+05 3.17851e+04 -9.47875e+04 Temperature Pressure (bar) Constr. rmsd 3.04040e+02 3.31356e+01 2.00883e-04 DD step 11913999 load imb.: force 18.6% Step Time Lambda 11914000 238280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89197e+03 1.22464e+04 3.50279e+01 4.68440e+01 -9.11929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44388e+04 -1.52708e+04 -1.25682e+05 3.09231e+04 -9.47592e+04 Temperature Pressure (bar) Constr. rmsd 2.95794e+02 -1.23534e+01 1.80491e-04 DD step 11914499 load imb.: force 16.5% Step Time Lambda 11914500 238290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08822e+03 1.20882e+04 2.33576e+01 5.90944e+01 -9.11695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47685e+04 -1.51345e+04 -1.25814e+05 3.16471e+04 -9.41666e+04 Temperature Pressure (bar) Constr. rmsd 3.02720e+02 7.67203e+01 2.03950e-04 DD step 11914999 load imb.: force 23.3% Step Time Lambda 11915000 238300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17368e+03 1.20029e+04 5.23134e+01 5.50341e+01 -9.07312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46943e+04 -1.52258e+04 -1.25367e+05 3.11441e+04 -9.42232e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 -4.08778e-01 1.88076e-04 DD step 11915499 load imb.: force 20.4% Step Time Lambda 11915500 238310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96949e+03 1.23676e+04 3.64566e+01 5.54758e+01 -9.08672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47930e+04 -1.53206e+04 -1.25552e+05 3.14145e+04 -9.41372e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 -1.64152e+01 1.94653e-04 DD step 11915999 load imb.: force 23.4% Step Time Lambda 11916000 238320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02234e+03 1.22177e+04 4.21311e+01 5.26096e+01 -9.09428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52028e+04 -1.53334e+04 -1.26144e+05 3.15492e+04 -9.45950e+04 Temperature Pressure (bar) Constr. rmsd 3.01784e+02 1.96549e+01 1.99485e-04 DD step 11916499 load imb.: force 22.7% Step Time Lambda 11916500 238330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92911e+03 1.21486e+04 1.65236e+01 5.83732e+01 -9.12118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52340e+04 -1.51918e+04 -1.26485e+05 3.11122e+04 -9.53727e+04 Temperature Pressure (bar) Constr. rmsd 2.97604e+02 -3.48076e+00 1.96308e-04 DD step 11916999 load imb.: force 18.8% Step Time Lambda 11917000 238340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04064e+03 1.23969e+04 2.58500e+01 5.38627e+01 -9.08215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51116e+04 -1.53960e+04 -1.25812e+05 3.12690e+04 -9.45428e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 3.02117e+01 1.89749e-04 DD step 11917499 load imb.: force 19.1% Step Time Lambda 11917500 238350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06428e+03 1.24042e+04 4.81745e+01 5.99003e+01 -9.07309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50867e+04 -1.54218e+04 -1.25663e+05 3.09663e+04 -9.46964e+04 Temperature Pressure (bar) Constr. rmsd 2.96207e+02 1.14491e+02 1.95065e-04 DD step 11917999 load imb.: force 21.5% Step Time Lambda 11918000 238360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87083e+03 1.20325e+04 6.29467e+01 6.49448e+01 -9.11275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48722e+04 -1.50464e+04 -1.26015e+05 3.10149e+04 -9.49999e+04 Temperature Pressure (bar) Constr. rmsd 2.96673e+02 9.67031e+01 2.06017e-04 DD step 11918499 load imb.: force 16.9% Step Time Lambda 11918500 238370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94967e+03 1.22988e+04 3.31678e+01 4.98784e+01 -9.04876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52838e+04 -1.52753e+04 -1.25715e+05 3.12938e+04 -9.44214e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 -8.38214e+01 2.07723e-04 DD step 11918999 load imb.: force 20.1% Step Time Lambda 11919000 238380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97996e+03 1.23115e+04 3.27699e+01 8.06738e+01 -9.12207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45417e+04 -1.53547e+04 -1.25712e+05 3.11382e+04 -9.45740e+04 Temperature Pressure (bar) Constr. rmsd 2.97852e+02 -8.09671e+01 1.93935e-04 DD step 11919499 load imb.: force 19.4% Step Time Lambda 11919500 238390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03490e+03 1.21828e+04 1.75088e+01 7.52722e+01 -9.09807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54460e+04 -1.54261e+04 -1.26542e+05 3.16648e+04 -9.48774e+04 Temperature Pressure (bar) Constr. rmsd 3.02890e+02 -3.93315e+01 2.05255e-04 DD step 11919999 load imb.: force 21.1% Step Time Lambda 11920000 238400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97147e+03 1.22725e+04 2.34591e+01 8.61061e+01 -9.06356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47119e+04 -1.52471e+04 -1.25241e+05 3.14350e+04 -9.38061e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 5.29313e+01 2.01518e-04 DD step 11920499 load imb.: force 20.7% Step Time Lambda 11920500 238410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08198e+03 1.23423e+04 2.01491e+01 6.59810e+01 -9.06458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51652e+04 -1.54344e+04 -1.25735e+05 3.14988e+04 -9.42361e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 -9.14088e+01 2.01722e-04 DD step 11920999 load imb.: force 23.4% Step Time Lambda 11921000 238420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11204e+03 1.22883e+04 1.39216e+01 7.41685e+01 -9.09220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55766e+04 -1.53855e+04 -1.26396e+05 3.20887e+04 -9.43070e+04 Temperature Pressure (bar) Constr. rmsd 3.06944e+02 9.54912e+01 2.12427e-04 DD step 11921499 load imb.: force 20.6% Step Time Lambda 11921500 238430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13488e+03 1.22742e+04 1.66846e+01 6.82672e+01 -9.12864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44638e+04 -1.53274e+04 -1.25584e+05 3.06544e+04 -9.49292e+04 Temperature Pressure (bar) Constr. rmsd 2.93224e+02 1.72086e+01 1.83141e-04 DD step 11921999 load imb.: force 23.4% Step Time Lambda 11922000 238440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12435e+03 1.24160e+04 2.30241e+01 4.84296e+01 -9.07118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48249e+04 -1.53531e+04 -1.25278e+05 3.12706e+04 -9.40074e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 -3.90805e+00 1.99631e-04 DD step 11922499 load imb.: force 22.4% Step Time Lambda 11922500 238450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85948e+03 1.23272e+04 2.50646e+01 7.68604e+01 -9.14191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50583e+04 -1.52987e+04 -1.26488e+05 3.14287e+04 -9.50588e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 -4.34800e+01 1.94907e-04 DD step 11922999 load imb.: force 17.8% Step Time Lambda 11923000 238460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97427e+03 1.23057e+04 5.39487e+01 4.68921e+01 -9.05902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49413e+04 -1.53556e+04 -1.25506e+05 3.15610e+04 -9.39453e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 3.87790e+01 1.93679e-04 DD step 11923499 load imb.: force 17.2% Step Time Lambda 11923500 238470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19145e+03 1.22494e+04 3.49870e+01 6.46311e+01 -9.09986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48877e+04 -1.53742e+04 -1.25720e+05 3.08971e+04 -9.48230e+04 Temperature Pressure (bar) Constr. rmsd 2.95546e+02 -5.36868e+01 1.89670e-04 DD step 11923999 load imb.: force 19.4% Step Time Lambda 11924000 238480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89061e+03 1.21353e+04 1.90902e+01 6.58638e+01 -9.08351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52349e+04 -1.52253e+04 -1.26184e+05 3.14470e+04 -9.47374e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 4.55829e+01 1.93950e-04 DD step 11924499 load imb.: force 21.7% Step Time Lambda 11924500 238490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88835e+03 1.21813e+04 2.90258e+01 5.70475e+01 -9.04589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52244e+04 -1.53606e+04 -1.25888e+05 3.14826e+04 -9.44057e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 1.25687e+02 1.98074e-04 DD step 11924999 load imb.: force 19.5% Step Time Lambda 11925000 238500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00472e+03 1.25270e+04 3.80472e+01 7.47849e+01 -9.10550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49145e+04 -1.53913e+04 -1.25716e+05 3.17183e+04 -9.39979e+04 Temperature Pressure (bar) Constr. rmsd 3.03401e+02 -2.90041e+01 1.98425e-04 DD step 11925499 load imb.: force 18.5% Step Time Lambda 11925500 238510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90818e+03 1.20365e+04 2.26739e+01 5.41593e+01 -9.11626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47621e+04 -1.52463e+04 -1.26149e+05 3.12438e+04 -9.49057e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 -1.02813e+01 2.04070e-04 DD step 11925999 load imb.: force 18.7% Step Time Lambda 11926000 238520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11216e+03 1.21397e+04 4.19348e+01 8.71274e+01 -9.07149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54842e+04 -1.53365e+04 -1.26155e+05 3.14037e+04 -9.47510e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 -6.74714e+00 1.95230e-04 DD step 11926499 load imb.: force 19.3% Step Time Lambda 11926500 238530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22535e+03 1.22460e+04 3.26045e+01 6.26790e+01 -9.15296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50668e+04 -1.54734e+04 -1.26503e+05 3.14857e+04 -9.50175e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 7.20253e+01 1.98512e-04 DD step 11926999 load imb.: force 20.1% Step Time Lambda 11927000 238540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06798e+03 1.22751e+04 3.13345e+01 5.59647e+01 -9.10755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52398e+04 -1.53909e+04 -1.26276e+05 3.16630e+04 -9.46129e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 4.94092e+01 2.05576e-04 DD step 11927499 load imb.: force 23.2% Step Time Lambda 11927500 238550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03832e+03 1.22406e+04 4.42484e+01 7.41777e+01 -9.08947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45743e+04 -1.51666e+04 -1.25238e+05 3.13970e+04 -9.38411e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 2.38215e+01 2.03515e-04 DD step 11927999 load imb.: force 21.7% Step Time Lambda 11928000 238560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05512e+03 1.23804e+04 4.59269e+01 3.44435e+01 -9.11847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46352e+04 -1.52790e+04 -1.25583e+05 3.14426e+04 -9.41404e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 -9.74569e+00 2.02310e-04 DD step 11928499 load imb.: force 17.2% Step Time Lambda 11928500 238570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13727e+03 1.22594e+04 3.56898e+01 6.06787e+01 -9.08778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50372e+04 -1.53167e+04 -1.25739e+05 3.15209e+04 -9.42177e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 -3.00510e+01 1.99939e-04 DD step 11928999 load imb.: force 20.6% Step Time Lambda 11929000 238580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98954e+03 1.22783e+04 3.14915e+01 5.40748e+01 -9.07499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51152e+04 -1.52476e+04 -1.25759e+05 3.09034e+04 -9.48558e+04 Temperature Pressure (bar) Constr. rmsd 2.95606e+02 1.89144e+01 1.97986e-04 DD step 11929499 load imb.: force 18.7% Step Time Lambda 11929500 238590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20786e+03 1.21582e+04 3.74716e+01 5.61159e+01 -9.07380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53068e+04 -1.53559e+04 -1.25941e+05 3.12832e+04 -9.46579e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 -2.43635e+01 1.94278e-04 DD step 11929999 load imb.: force 17.0% Step Time Lambda 11930000 238600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10507e+03 1.24451e+04 1.91838e+01 7.49317e+01 -9.11209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44034e+04 -1.53861e+04 -1.25266e+05 3.16206e+04 -9.36455e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 -1.52161e+02 2.01569e-04 DD step 11930499 load imb.: force 17.9% Step Time Lambda 11930500 238610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03888e+03 1.23091e+04 2.60230e+01 5.40702e+01 -9.13000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51474e+04 -1.52874e+04 -1.26307e+05 3.14873e+04 -9.48194e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 -3.54440e+01 1.95958e-04 DD step 11930999 load imb.: force 21.0% Step Time Lambda 11931000 238620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06838e+03 1.22544e+04 3.12722e+01 7.71359e+01 -9.09080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43618e+04 -1.52673e+04 -1.25106e+05 3.14548e+04 -9.36512e+04 Temperature Pressure (bar) Constr. rmsd 3.00880e+02 9.18278e+00 1.99041e-04 DD step 11931499 load imb.: force 17.4% Step Time Lambda 11931500 238630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93191e+03 1.23467e+04 2.51198e+01 4.79739e+01 -9.08783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49983e+04 -1.52770e+04 -1.25802e+05 3.11176e+04 -9.46843e+04 Temperature Pressure (bar) Constr. rmsd 2.97655e+02 7.99882e+01 1.99793e-04 DD step 11931999 load imb.: force 17.5% Step Time Lambda 11932000 238640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21580e+03 1.23231e+04 1.83225e+01 6.53874e+01 -9.05415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50800e+04 -1.53858e+04 -1.25385e+05 3.17778e+04 -9.36068e+04 Temperature Pressure (bar) Constr. rmsd 3.03970e+02 -3.84587e+01 1.90797e-04 DD step 11932499 load imb.: force 16.7% Step Time Lambda 11932500 238650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10547e+03 1.21877e+04 2.66225e+01 5.94777e+01 -9.10460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47719e+04 -1.51983e+04 -1.25637e+05 3.13749e+04 -9.42621e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 1.01145e+01 1.88382e-04 DD step 11932999 load imb.: force 21.3% Step Time Lambda 11933000 238660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12518e+03 1.24014e+04 2.73166e+01 5.35522e+01 -9.13144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52228e+04 -1.53803e+04 -1.26310e+05 3.17014e+04 -9.46086e+04 Temperature Pressure (bar) Constr. rmsd 3.03239e+02 1.37699e+01 1.95776e-04 DD step 11933499 load imb.: force 22.2% Step Time Lambda 11933500 238670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14100e+03 1.21530e+04 2.11390e+01 5.58051e+01 -9.06693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43746e+04 -1.52513e+04 -1.24924e+05 3.10720e+04 -9.38524e+04 Temperature Pressure (bar) Constr. rmsd 2.97218e+02 -1.39758e+01 1.95378e-04 DD step 11933999 load imb.: force 18.2% Step Time Lambda 11934000 238680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17319e+03 1.21365e+04 2.81114e+01 5.96248e+01 -9.09193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47208e+04 -1.53370e+04 -1.25580e+05 3.14310e+04 -9.41487e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 -1.06306e+02 1.96493e-04 DD step 11934499 load imb.: force 19.3% Step Time Lambda 11934500 238690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22805e+03 1.22096e+04 2.22396e+01 6.43081e+01 -9.10328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46732e+04 -1.52841e+04 -1.25466e+05 3.09737e+04 -9.44922e+04 Temperature Pressure (bar) Constr. rmsd 2.96278e+02 5.28749e+00 1.96331e-04 DD step 11934999 load imb.: force 18.0% Step Time Lambda 11935000 238700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00299e+03 1.22083e+04 1.95952e+01 6.17952e+01 -9.11838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47272e+04 -1.52161e+04 -1.25834e+05 3.10735e+04 -9.47609e+04 Temperature Pressure (bar) Constr. rmsd 2.97234e+02 -1.02705e+01 2.07961e-04 DD step 11935499 load imb.: force 18.7% Step Time Lambda 11935500 238710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15993e+03 1.20432e+04 2.37527e+01 5.73170e+01 -9.05882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44647e+04 -1.52048e+04 -1.24974e+05 3.06398e+04 -9.43338e+04 Temperature Pressure (bar) Constr. rmsd 2.93084e+02 4.81260e+01 1.95344e-04 DD step 11935999 load imb.: force 22.7% Step Time Lambda 11936000 238720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16020e+03 1.22629e+04 2.40581e+01 7.35600e+01 -9.10071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50979e+04 -1.53140e+04 -1.25898e+05 3.11427e+04 -9.47556e+04 Temperature Pressure (bar) Constr. rmsd 2.97895e+02 -6.39349e+01 1.94218e-04 DD step 11936499 load imb.: force 17.8% Step Time Lambda 11936500 238730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16718e+03 1.23017e+04 1.89001e+01 4.91173e+01 -9.14586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45540e+04 -1.53639e+04 -1.25840e+05 3.11680e+04 -9.46716e+04 Temperature Pressure (bar) Constr. rmsd 2.98137e+02 -2.07223e+01 1.97536e-04 DD step 11936999 load imb.: force 19.2% Step Time Lambda 11937000 238740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12940e+03 1.23983e+04 4.49781e+01 3.72499e+01 -9.10904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51105e+04 -1.55204e+04 -1.26111e+05 3.09450e+04 -9.51664e+04 Temperature Pressure (bar) Constr. rmsd 2.96004e+02 -4.06611e+01 1.83133e-04 DD step 11937499 load imb.: force 20.3% Step Time Lambda 11937500 238750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91047e+03 1.22597e+04 2.09823e+01 6.13395e+01 -9.06053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48003e+04 -1.53304e+04 -1.25484e+05 3.13431e+04 -9.41405e+04 Temperature Pressure (bar) Constr. rmsd 2.99812e+02 2.98201e+00 1.92929e-04 DD step 11937999 load imb.: force 15.8% Step Time Lambda 11938000 238760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00953e+03 1.22570e+04 1.25171e+01 5.71411e+01 -9.10665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53167e+04 -1.54375e+04 -1.26485e+05 3.12318e+04 -9.52528e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 -6.68185e+01 1.98287e-04 DD step 11938499 load imb.: force 16.8% Step Time Lambda 11938500 238770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84774e+03 1.22300e+04 3.35490e+01 8.02758e+01 -9.09696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45702e+04 -1.52951e+04 -1.25643e+05 3.14433e+04 -9.41999e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 -6.06127e+01 1.95459e-04 DD step 11938999 load imb.: force 19.2% Step Time Lambda 11939000 238780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80325e+03 1.22763e+04 1.87141e+01 6.66171e+01 -9.11194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46816e+04 -1.52362e+04 -1.25872e+05 3.16289e+04 -9.42435e+04 Temperature Pressure (bar) Constr. rmsd 3.02546e+02 2.87759e+01 1.97427e-04 DD step 11939499 load imb.: force 20.4% Step Time Lambda 11939500 238790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14615e+03 1.20936e+04 2.79296e+01 6.01880e+01 -9.13471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52819e+04 -1.52202e+04 -1.26521e+05 3.15448e+04 -9.49765e+04 Temperature Pressure (bar) Constr. rmsd 3.01741e+02 -9.45245e+01 2.00355e-04 DD step 11939999 load imb.: force 19.9% Step Time Lambda 11940000 238800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94074e+03 1.21056e+04 3.47085e+01 6.34137e+01 -9.16516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43448e+04 -1.51635e+04 -1.26015e+05 3.10775e+04 -9.49379e+04 Temperature Pressure (bar) Constr. rmsd 2.97271e+02 -1.15195e+02 1.89779e-04 DD step 11940499 load imb.: force 19.6% Step Time Lambda 11940500 238810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24748e+03 1.22686e+04 2.95454e+01 5.22042e+01 -9.14273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49350e+04 -1.53300e+04 -1.26094e+05 3.10778e+04 -9.50166e+04 Temperature Pressure (bar) Constr. rmsd 2.97275e+02 5.82774e+00 1.96993e-04 DD step 11940999 load imb.: force 19.2% Step Time Lambda 11941000 238820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15617e+03 1.24466e+04 2.28806e+01 6.23597e+01 -9.11644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55991e+04 -1.54573e+04 -1.26533e+05 3.12577e+04 -9.52750e+04 Temperature Pressure (bar) Constr. rmsd 2.98995e+02 -3.54575e+01 2.02093e-04 DD step 11941499 load imb.: force 18.8% Step Time Lambda 11941500 238830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07902e+03 1.22431e+04 4.46217e+01 6.06662e+01 -9.08664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50490e+04 -1.52370e+04 -1.25725e+05 3.14171e+04 -9.43079e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 -5.90270e+00 1.97735e-04 DD step 11941999 load imb.: force 18.7% Step Time Lambda 11942000 238840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03983e+03 1.19946e+04 3.64204e+01 8.19779e+01 -9.12070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44020e+04 -1.52306e+04 -1.25687e+05 3.09579e+04 -9.47289e+04 Temperature Pressure (bar) Constr. rmsd 2.96128e+02 8.88352e+01 2.08756e-04 DD step 11942499 load imb.: force 18.7% Step Time Lambda 11942500 238850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00868e+03 1.20585e+04 2.26269e+01 5.73625e+01 -9.07431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51193e+04 -1.51913e+04 -1.25907e+05 3.21477e+04 -9.37589e+04 Temperature Pressure (bar) Constr. rmsd 3.07508e+02 5.44809e+01 1.98768e-04 DD step 11942999 load imb.: force 18.6% Step Time Lambda 11943000 238860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07759e+03 1.21541e+04 3.79363e+01 5.42213e+01 -9.11742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45080e+04 -1.51970e+04 -1.25555e+05 3.12092e+04 -9.43462e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 -1.46868e+01 1.99137e-04 DD step 11943499 load imb.: force 20.3% Step Time Lambda 11943500 238870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01209e+03 1.21033e+04 3.39151e+01 6.01695e+01 -9.09293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46698e+04 -1.52871e+04 -1.25677e+05 3.11312e+04 -9.45455e+04 Temperature Pressure (bar) Constr. rmsd 2.97786e+02 3.89076e+01 1.94553e-04 DD step 11943999 load imb.: force 19.1% Step Time Lambda 11944000 238880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01753e+03 1.23677e+04 3.75136e+01 6.10370e+01 -9.08377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50723e+04 -1.52793e+04 -1.25706e+05 3.09971e+04 -9.47085e+04 Temperature Pressure (bar) Constr. rmsd 2.96502e+02 4.81589e+01 2.02191e-04 DD step 11944499 load imb.: force 18.3% Step Time Lambda 11944500 238890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95911e+03 1.20740e+04 2.74599e+01 5.71282e+01 -9.13831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41659e+04 -1.52503e+04 -1.25682e+05 3.18369e+04 -9.38447e+04 Temperature Pressure (bar) Constr. rmsd 3.04536e+02 -6.08265e+01 1.97499e-04 DD step 11944999 load imb.: force 20.3% Step Time Lambda 11945000 238900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13501e+03 1.21859e+04 3.01117e+01 5.43554e+01 -9.16687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45710e+04 -1.51516e+04 -1.25986e+05 3.11137e+04 -9.48723e+04 Temperature Pressure (bar) Constr. rmsd 2.97618e+02 -6.40603e+01 1.98950e-04 DD step 11945499 load imb.: force 24.6% Step Time Lambda 11945500 238910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91866e+03 1.21734e+04 3.53299e+01 5.52725e+01 -9.02184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46851e+04 -1.52313e+04 -1.24952e+05 3.16317e+04 -9.33204e+04 Temperature Pressure (bar) Constr. rmsd 3.02572e+02 7.44758e+00 1.85790e-04 DD step 11945999 load imb.: force 20.2% Step Time Lambda 11946000 238920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14572e+03 1.23162e+04 2.53079e+01 8.55153e+01 -9.12376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48494e+04 -1.53250e+04 -1.25839e+05 3.14289e+04 -9.44103e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 -1.49991e+01 1.99006e-04 DD step 11946499 load imb.: force 22.9% Step Time Lambda 11946500 238930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06613e+03 1.24180e+04 4.49619e+01 7.21854e+01 -9.15696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52679e+04 -1.53994e+04 -1.26636e+05 3.09303e+04 -9.57053e+04 Temperature Pressure (bar) Constr. rmsd 2.95863e+02 1.02912e+01 1.93041e-04 DD step 11946999 load imb.: force 19.9% Step Time Lambda 11947000 238940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11366e+03 1.24371e+04 2.83703e+01 5.83252e+01 -9.09259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44752e+04 -1.54328e+04 -1.25196e+05 3.13214e+04 -9.38749e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 -4.01519e+01 1.86113e-04 DD step 11947499 load imb.: force 18.6% Step Time Lambda 11947500 238950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90782e+03 1.21051e+04 3.34223e+01 7.44122e+01 -9.13271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49739e+04 -1.52225e+04 -1.26403e+05 3.11765e+04 -9.52262e+04 Temperature Pressure (bar) Constr. rmsd 2.98218e+02 -1.89016e+01 1.91115e-04 DD step 11947999 load imb.: force 19.1% Step Time Lambda 11948000 238960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99667e+03 1.22161e+04 2.33198e+01 6.25037e+01 -9.15599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43794e+04 -1.53045e+04 -1.25945e+05 3.16564e+04 -9.42887e+04 Temperature Pressure (bar) Constr. rmsd 3.02809e+02 -9.39325e+01 1.97263e-04 DD step 11948499 load imb.: force 18.6% Step Time Lambda 11948500 238970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05860e+03 1.22173e+04 1.76584e+01 4.44743e+01 -9.10870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50787e+04 -1.53425e+04 -1.26170e+05 3.12807e+04 -9.48895e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 -7.74494e+01 1.96104e-04 DD step 11948999 load imb.: force 18.6% Step Time Lambda 11949000 238980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13808e+03 1.23438e+04 1.97996e+01 5.80830e+01 -9.07044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49583e+04 -1.53852e+04 -1.25488e+05 3.14352e+04 -9.40529e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 -3.15257e+01 2.05100e-04 DD step 11949499 load imb.: force 21.6% Step Time Lambda 11949500 238990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01826e+03 1.22675e+04 2.88947e+01 7.00393e+01 -9.10347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51842e+04 -1.53778e+04 -1.26212e+05 3.14486e+04 -9.47634e+04 Temperature Pressure (bar) Constr. rmsd 3.00821e+02 -2.24400e+01 1.90214e-04 DD step 11949999 load imb.: force 22.9% Step Time Lambda 11950000 239000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80969e+03 1.22728e+04 1.65718e+01 6.96281e+01 -9.05716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50933e+04 -1.51778e+04 -1.25674e+05 3.14979e+04 -9.41761e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 7.01380e+01 1.97922e-04 DD step 11950499 load imb.: force 20.4% Step Time Lambda 11950500 239010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03375e+03 1.21792e+04 3.80895e+01 8.12000e+01 -9.10859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45777e+04 -1.51516e+04 -1.25483e+05 3.20669e+04 -9.34162e+04 Temperature Pressure (bar) Constr. rmsd 3.06735e+02 3.44387e+01 2.04677e-04 DD step 11950999 load imb.: force 20.5% Step Time Lambda 11951000 239020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09415e+03 1.20982e+04 2.20404e+01 6.51106e+01 -9.15295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40119e+04 -1.51720e+04 -1.25434e+05 3.13055e+04 -9.41284e+04 Temperature Pressure (bar) Constr. rmsd 2.99453e+02 -2.88148e+01 1.88474e-04 DD step 11951499 load imb.: force 21.2% Step Time Lambda 11951500 239030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11819e+03 1.25479e+04 4.37342e+01 5.65806e+01 -9.09925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56640e+04 -1.53832e+04 -1.26273e+05 3.12564e+04 -9.50170e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 3.31841e+01 1.86441e-04 DD step 11951999 load imb.: force 20.2% Step Time Lambda 11952000 239040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13439e+03 1.23637e+04 5.19461e+01 6.63960e+01 -9.11365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49996e+04 -1.53566e+04 -1.25876e+05 3.15886e+04 -9.42877e+04 Temperature Pressure (bar) Constr. rmsd 3.02161e+02 6.56834e+01 1.89116e-04 DD step 11952499 load imb.: force 20.3% Step Time Lambda 11952500 239050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05134e+03 1.23238e+04 3.59368e+01 4.98616e+01 -9.11127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50019e+04 -1.52715e+04 -1.25925e+05 3.15090e+04 -9.44162e+04 Temperature Pressure (bar) Constr. rmsd 3.01399e+02 4.68163e+01 1.83752e-04 DD step 11952999 load imb.: force 19.0% Step Time Lambda 11953000 239060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80972e+03 1.21845e+04 1.95050e+01 5.98382e+01 -9.08114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43171e+04 -1.51232e+04 -1.25178e+05 3.11406e+04 -9.40376e+04 Temperature Pressure (bar) Constr. rmsd 2.97875e+02 -4.57092e+01 1.99624e-04 DD step 11953499 load imb.: force 20.4% Step Time Lambda 11953500 239070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02302e+03 1.23765e+04 2.12593e+01 7.18669e+01 -9.10812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41472e+04 -1.51693e+04 -1.24905e+05 3.11977e+04 -9.37074e+04 Temperature Pressure (bar) Constr. rmsd 2.98421e+02 -1.41367e+01 1.85488e-04 DD step 11953999 load imb.: force 21.7% Step Time Lambda 11954000 239080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04971e+03 1.21570e+04 2.13427e+01 5.28014e+01 -9.13782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46150e+04 -1.51065e+04 -1.25819e+05 3.14135e+04 -9.44054e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 -4.77959e+01 1.99082e-04 DD step 11954499 load imb.: force 19.5% Step Time Lambda 11954500 239090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08039e+03 1.22919e+04 1.52950e+01 4.07234e+01 -9.11364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50933e+04 -1.53127e+04 -1.26114e+05 3.14552e+04 -9.46590e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 4.48155e+01 2.03997e-04 DD step 11954999 load imb.: force 20.7% Step Time Lambda 11955000 239100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13734e+03 1.24728e+04 1.95291e+01 6.01708e+01 -9.11283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58803e+04 -1.54219e+04 -1.26741e+05 3.14956e+04 -9.52451e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 -1.51715e+01 2.06209e-04 DD step 11955499 load imb.: force 19.8% Step Time Lambda 11955500 239110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10176e+03 1.23378e+04 2.79657e+01 6.45628e+01 -9.09332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51826e+04 -1.53275e+04 -1.25911e+05 3.11978e+04 -9.47134e+04 Temperature Pressure (bar) Constr. rmsd 2.98422e+02 2.44013e+00 1.93818e-04 DD step 11955999 load imb.: force 18.9% Step Time Lambda 11956000 239120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15295e+03 1.24265e+04 2.14375e+01 5.62080e+01 -9.14593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49036e+04 -1.54203e+04 -1.26126e+05 3.14694e+04 -9.46566e+04 Temperature Pressure (bar) Constr. rmsd 3.01021e+02 1.96608e+01 1.90605e-04 DD step 11956499 load imb.: force 17.8% Step Time Lambda 11956500 239130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85506e+03 1.21804e+04 2.23977e+01 5.31764e+01 -9.11947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41842e+04 -1.50771e+04 -1.25345e+05 3.08492e+04 -9.44958e+04 Temperature Pressure (bar) Constr. rmsd 2.95087e+02 -1.28276e+02 1.89687e-04 DD step 11956999 load imb.: force 19.8% Step Time Lambda 11957000 239140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04020e+03 1.21257e+04 3.55675e+01 4.39358e+01 -9.09550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43854e+04 -1.51339e+04 -1.25229e+05 3.17984e+04 -9.34305e+04 Temperature Pressure (bar) Constr. rmsd 3.04167e+02 -4.87477e+01 1.98649e-04 DD step 11957499 load imb.: force 18.0% Step Time Lambda 11957500 239150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30372e+03 1.21395e+04 3.47470e+01 5.19706e+01 -9.12679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44095e+04 -1.53336e+04 -1.25481e+05 3.10958e+04 -9.43853e+04 Temperature Pressure (bar) Constr. rmsd 2.97447e+02 -1.36745e+01 1.90230e-04 DD step 11957999 load imb.: force 20.6% Step Time Lambda 11958000 239160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89058e+03 1.22226e+04 2.04323e+01 4.39072e+01 -9.15025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49111e+04 -1.51473e+04 -1.26383e+05 3.10804e+04 -9.53029e+04 Temperature Pressure (bar) Constr. rmsd 2.97299e+02 1.57915e+01 1.98721e-04 DD step 11958499 load imb.: force 19.3% Step Time Lambda 11958500 239170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95357e+03 1.22478e+04 2.65412e+01 5.74429e+01 -9.15829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45691e+04 -1.52057e+04 -1.26072e+05 3.08007e+04 -9.52716e+04 Temperature Pressure (bar) Constr. rmsd 2.94624e+02 -2.24618e+01 1.87227e-04 DD step 11958999 load imb.: force 19.5% Step Time Lambda 11959000 239180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98282e+03 1.21652e+04 2.09546e+01 6.40425e+01 -9.13049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43132e+04 -1.51770e+04 -1.25562e+05 3.13312e+04 -9.42308e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 -5.34014e+01 1.88562e-04 DD step 11959499 load imb.: force 20.9% Step Time Lambda 11959500 239190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91621e+03 1.20714e+04 1.93550e+01 5.74637e+01 -9.08966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42942e+04 -1.49442e+04 -1.25071e+05 3.12837e+04 -9.37869e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 -3.05114e+01 1.99177e-04 DD step 11959999 load imb.: force 20.8% Step Time Lambda 11960000 239200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03999e+03 1.21681e+04 3.09426e+01 7.52498e+01 -9.09928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44097e+04 -1.52611e+04 -1.25349e+05 3.14153e+04 -9.39339e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 2.73356e+01 1.88939e-04 DD step 11960499 load imb.: force 20.6% Step Time Lambda 11960500 239210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05054e+03 1.23085e+04 1.43838e+01 6.92719e+01 -9.13328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40806e+04 -1.50304e+04 -1.25001e+05 3.11221e+04 -9.38791e+04 Temperature Pressure (bar) Constr. rmsd 2.97698e+02 1.90076e+01 1.96098e-04 DD step 11960999 load imb.: force 22.1% Step Time Lambda 11961000 239220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05867e+03 1.23102e+04 2.39524e+01 4.60344e+01 -9.12428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41407e+04 -1.51995e+04 -1.25144e+05 3.17783e+04 -9.33658e+04 Temperature Pressure (bar) Constr. rmsd 3.03975e+02 -1.41699e+00 1.96255e-04 DD step 11961499 load imb.: force 21.0% Step Time Lambda 11961500 239230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18813e+03 1.24590e+04 4.27748e+01 5.48760e+01 -9.07339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40216e+04 -1.52890e+04 -1.24300e+05 3.11658e+04 -9.31340e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 -1.78564e+01 1.99430e-04 DD step 11961999 load imb.: force 20.3% Step Time Lambda 11962000 239240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89959e+03 1.22764e+04 2.45269e+01 5.31873e+01 -9.10744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46368e+04 -1.50612e+04 -1.25519e+05 3.14178e+04 -9.41010e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 -4.83052e+01 1.98450e-04 DD step 11962499 load imb.: force 18.7% Step Time Lambda 11962500 239250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09204e+03 1.21482e+04 2.32380e+01 5.78357e+01 -9.10451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46049e+04 -1.52924e+04 -1.25621e+05 3.18141e+04 -9.38070e+04 Temperature Pressure (bar) Constr. rmsd 3.04318e+02 -4.07427e+00 2.06593e-04 DD step 11962999 load imb.: force 18.7% Step Time Lambda 11963000 239260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16055e+03 1.22581e+04 1.90824e+01 4.04327e+01 -9.10960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51745e+04 -1.53187e+04 -1.26111e+05 3.12650e+04 -9.48459e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 5.98709e+00 1.89417e-04 DD step 11963499 load imb.: force 18.1% Step Time Lambda 11963500 239270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04836e+03 1.25198e+04 4.07725e+01 6.50414e+01 -9.13705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48002e+04 -1.53418e+04 -1.25839e+05 3.09787e+04 -9.48598e+04 Temperature Pressure (bar) Constr. rmsd 2.96327e+02 -8.15641e+01 1.92948e-04 DD step 11963999 load imb.: force 17.4% Step Time Lambda 11964000 239280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02058e+03 1.22457e+04 2.23885e+01 5.88409e+01 -9.08765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48637e+04 -1.52351e+04 -1.25628e+05 3.14007e+04 -9.42271e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 -2.09607e+00 2.05557e-04 DD step 11964499 load imb.: force 20.2% Step Time Lambda 11964500 239290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18210e+03 1.19203e+04 3.65836e+01 5.64076e+01 -9.16026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41615e+04 -1.51282e+04 -1.25697e+05 3.11920e+04 -9.45049e+04 Temperature Pressure (bar) Constr. rmsd 2.98367e+02 -1.49577e+02 1.89259e-04 DD step 11964999 load imb.: force 23.2% Step Time Lambda 11965000 239300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14929e+03 1.22366e+04 2.09676e+01 4.10054e+01 -9.10605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42957e+04 -1.52484e+04 -1.25157e+05 3.13312e+04 -9.38255e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 -9.00305e+01 2.00530e-04 DD step 11965499 load imb.: force 19.1% Step Time Lambda 11965500 239310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00638e+03 1.22480e+04 2.42261e+01 5.23170e+01 -9.10009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46810e+04 -1.52626e+04 -1.25614e+05 3.14403e+04 -9.41732e+04 Temperature Pressure (bar) Constr. rmsd 3.00742e+02 5.24631e+01 1.97798e-04 DD step 11965999 load imb.: force 20.5% Step Time Lambda 11966000 239320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88483e+03 1.23587e+04 3.37438e+01 4.83457e+01 -9.09676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48714e+04 -1.51015e+04 -1.25615e+05 3.15439e+04 -9.40710e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 -1.37505e+01 2.05723e-04 DD step 11966499 load imb.: force 18.8% Step Time Lambda 11966500 239330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86393e+03 1.21682e+04 4.02014e+01 6.72972e+01 -9.14099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48138e+04 -1.50763e+04 -1.26160e+05 3.13248e+04 -9.48356e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -3.06985e+00 1.91766e-04 DD step 11966999 load imb.: force 18.5% Step Time Lambda 11967000 239340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85733e+03 1.24101e+04 3.06048e+01 6.51450e+01 -9.06228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51538e+04 -1.52715e+04 -1.25685e+05 3.17432e+04 -9.39416e+04 Temperature Pressure (bar) Constr. rmsd 3.03639e+02 5.97115e+01 1.99472e-04 DD step 11967499 load imb.: force 19.7% Step Time Lambda 11967500 239350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11402e+03 1.21128e+04 4.41719e+01 5.42645e+01 -9.08833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53041e+04 -1.52572e+04 -1.26119e+05 3.16255e+04 -9.44939e+04 Temperature Pressure (bar) Constr. rmsd 3.02513e+02 1.06512e+02 2.06743e-04 DD step 11967999 load imb.: force 17.1% Step Time Lambda 11968000 239360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14139e+03 1.23289e+04 1.79355e+01 6.16985e+01 -9.11490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46178e+04 -1.52195e+04 -1.25436e+05 3.14681e+04 -9.39683e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 -4.09688e+01 1.98645e-04 DD step 11968499 load imb.: force 20.5% Step Time Lambda 11968500 239370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99540e+03 1.21396e+04 4.95191e+01 6.61142e+01 -9.10905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46576e+04 -1.52022e+04 -1.25700e+05 3.12056e+04 -9.44941e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 -4.97513e+01 1.94506e-04 DD step 11968999 load imb.: force 19.4% Step Time Lambda 11969000 239380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90540e+03 1.21193e+04 3.55654e+01 9.20042e+01 -9.10653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50360e+04 -1.52415e+04 -1.26191e+05 3.14315e+04 -9.47591e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 1.30291e+02 1.96286e-04 DD step 11969499 load imb.: force 22.3% Step Time Lambda 11969500 239390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97243e+03 1.22133e+04 3.70614e+01 5.00149e+01 -9.08299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46396e+04 -1.51544e+04 -1.25351e+05 3.12801e+04 -9.40710e+04 Temperature Pressure (bar) Constr. rmsd 2.99210e+02 2.95931e-01 1.97353e-04 DD step 11969999 load imb.: force 19.3% Step Time Lambda 11970000 239400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98676e+03 1.21781e+04 4.62912e+01 6.46571e+01 -9.09441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46576e+04 -1.51476e+04 -1.25473e+05 3.14778e+04 -9.39956e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 2.80428e+01 1.95451e-04 DD step 11970499 load imb.: force 19.0% Step Time Lambda 11970500 239410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24199e+03 1.23974e+04 3.23480e+01 4.75599e+01 -9.07577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53906e+04 -1.54032e+04 -1.25832e+05 3.12282e+04 -9.46039e+04 Temperature Pressure (bar) Constr. rmsd 2.98713e+02 4.54090e+01 1.88254e-04 DD step 11970999 load imb.: force 19.2% Step Time Lambda 11971000 239420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93922e+03 1.23110e+04 3.38354e+01 4.61000e+01 -9.06644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48548e+04 -1.52389e+04 -1.25428e+05 3.19121e+04 -9.35158e+04 Temperature Pressure (bar) Constr. rmsd 3.05255e+02 2.75461e+01 1.92702e-04 DD step 11971499 load imb.: force 23.6% Step Time Lambda 11971500 239430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89662e+03 1.25584e+04 2.08360e+01 4.27899e+01 -9.07191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52321e+04 -1.53646e+04 -1.25797e+05 3.14690e+04 -9.43282e+04 Temperature Pressure (bar) Constr. rmsd 3.01016e+02 -4.03039e+01 2.06945e-04 DD step 11971999 load imb.: force 20.5% Step Time Lambda 11972000 239440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04419e+03 1.23784e+04 1.62746e+01 4.74870e+01 -9.14563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52798e+04 -1.52471e+04 -1.26497e+05 3.08670e+04 -9.56299e+04 Temperature Pressure (bar) Constr. rmsd 2.95258e+02 3.04996e+01 1.96037e-04 DD step 11972499 load imb.: force 18.4% Step Time Lambda 11972500 239450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90569e+03 1.25506e+04 2.41590e+01 4.04394e+01 -9.12144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50982e+04 -1.53242e+04 -1.26116e+05 3.12462e+04 -9.48698e+04 Temperature Pressure (bar) Constr. rmsd 2.98885e+02 -6.58488e+01 2.04719e-04 DD step 11972999 load imb.: force 22.7% Step Time Lambda 11973000 239460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11507e+03 1.21876e+04 4.41470e+01 4.81127e+01 -9.12272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42128e+04 -1.51863e+04 -1.25231e+05 3.13694e+04 -9.38620e+04 Temperature Pressure (bar) Constr. rmsd 3.00064e+02 1.00419e+02 1.95065e-04 DD step 11973499 load imb.: force 19.5% Step Time Lambda 11973500 239470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08013e+03 1.23115e+04 3.49598e+01 5.39407e+01 -9.13502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45625e+04 -1.51640e+04 -1.25596e+05 3.18427e+04 -9.37535e+04 Temperature Pressure (bar) Constr. rmsd 3.04591e+02 -5.48339e+01 1.90138e-04 DD step 11973999 load imb.: force 22.2% Step Time Lambda 11974000 239480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03687e+03 1.23204e+04 2.86901e+01 5.32614e+01 -9.08223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47806e+04 -1.52697e+04 -1.25433e+05 3.10532e+04 -9.43803e+04 Temperature Pressure (bar) Constr. rmsd 2.97039e+02 3.32609e+01 1.89432e-04 DD step 11974499 load imb.: force 24.5% Step Time Lambda 11974500 239490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96266e+03 1.22005e+04 3.45054e+01 5.25164e+01 -9.10724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49905e+04 -1.52380e+04 -1.26051e+05 3.08166e+04 -9.52341e+04 Temperature Pressure (bar) Constr. rmsd 2.94776e+02 1.23149e+01 1.90084e-04 DD step 11974999 load imb.: force 18.8% Step Time Lambda 11975000 239500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07596e+03 1.21857e+04 3.52351e+01 8.14959e+01 -9.14420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43556e+04 -1.51535e+04 -1.25573e+05 3.13707e+04 -9.42020e+04 Temperature Pressure (bar) Constr. rmsd 3.00076e+02 3.05577e+01 1.93575e-04 DD step 11975499 load imb.: force 18.4% Step Time Lambda 11975500 239510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93509e+03 1.24375e+04 3.14071e+01 6.43625e+01 -9.15799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45562e+04 -1.52128e+04 -1.25881e+05 3.18799e+04 -9.40007e+04 Temperature Pressure (bar) Constr. rmsd 3.04947e+02 -2.73235e+01 2.05728e-04 DD step 11975999 load imb.: force 19.4% Step Time Lambda 11976000 239520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93265e+03 1.22764e+04 2.88103e+01 4.86096e+01 -9.14866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48337e+04 -1.51265e+04 -1.26160e+05 3.15231e+04 -9.46371e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 1.36935e+01 2.05427e-04 DD step 11976499 load imb.: force 19.6% Step Time Lambda 11976500 239530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01590e+03 1.21844e+04 2.75395e+01 6.89945e+01 -9.09289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45257e+04 -1.50252e+04 -1.25183e+05 3.14008e+04 -9.37822e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 6.57308e+00 2.01899e-04 DD step 11976999 load imb.: force 20.3% Step Time Lambda 11977000 239540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09382e+03 1.24087e+04 2.80051e+01 5.58833e+01 -9.10957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54426e+04 -1.55036e+04 -1.26455e+05 3.16183e+04 -9.48372e+04 Temperature Pressure (bar) Constr. rmsd 3.02444e+02 -7.07883e+01 1.95929e-04 DD step 11977499 load imb.: force 19.3% Step Time Lambda 11977500 239550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89725e+03 1.21462e+04 2.62822e+01 5.20879e+01 -9.13309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43220e+04 -1.50157e+04 -1.25547e+05 3.13864e+04 -9.41604e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 -1.43736e+01 2.01343e-04 DD step 11977999 load imb.: force 17.4% Step Time Lambda 11978000 239560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11258e+03 1.23593e+04 2.47590e+01 6.24077e+01 -9.12241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49221e+04 -1.53757e+04 -1.25963e+05 3.15067e+04 -9.44563e+04 Temperature Pressure (bar) Constr. rmsd 3.01377e+02 4.33387e+01 2.08905e-04 DD step 11978499 load imb.: force 21.3% Step Time Lambda 11978500 239570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04597e+03 1.22052e+04 4.28181e+01 5.54827e+01 -9.15507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44010e+04 -1.51931e+04 -1.25795e+05 3.17209e+04 -9.40745e+04 Temperature Pressure (bar) Constr. rmsd 3.03426e+02 5.19987e+01 1.96811e-04 DD step 11978999 load imb.: force 19.7% Step Time Lambda 11979000 239580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11161e+03 1.22933e+04 3.14359e+01 4.65589e+01 -9.09542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43548e+04 -1.50970e+04 -1.24923e+05 3.09564e+04 -9.39669e+04 Temperature Pressure (bar) Constr. rmsd 2.96113e+02 2.35067e+00 2.01872e-04 DD step 11979499 load imb.: force 20.7% Step Time Lambda 11979500 239590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85766e+03 1.23937e+04 2.52926e+01 5.93560e+01 -9.07505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47522e+04 -1.51483e+04 -1.25315e+05 3.10384e+04 -9.42765e+04 Temperature Pressure (bar) Constr. rmsd 2.96897e+02 -4.74727e+01 1.96021e-04 DD step 11979999 load imb.: force 22.6% Step Time Lambda 11980000 239600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91226e+03 1.24121e+04 4.26812e+01 8.92360e+01 -9.08409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53301e+04 -1.52756e+04 -1.25990e+05 3.11582e+04 -9.48321e+04 Temperature Pressure (bar) Constr. rmsd 2.98044e+02 5.64008e+00 1.93895e-04 DD step 11980499 load imb.: force 19.2% Step Time Lambda 11980500 239610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85664e+03 1.21152e+04 3.02751e+01 6.28427e+01 -9.05676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45273e+04 -1.50811e+04 -1.25111e+05 3.10388e+04 -9.40721e+04 Temperature Pressure (bar) Constr. rmsd 2.96902e+02 1.57263e+01 1.87098e-04 DD step 11980999 load imb.: force 20.9% Step Time Lambda 11981000 239620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87341e+03 1.21229e+04 3.46510e+01 5.40377e+01 -9.06985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42957e+04 -1.51276e+04 -1.25037e+05 3.15077e+04 -9.35291e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 -9.18969e+01 1.94806e-04 DD step 11981499 load imb.: force 19.6% Step Time Lambda 11981500 239630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09237e+03 1.22400e+04 3.46551e+01 4.91808e+01 -9.16364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42216e+04 -1.51876e+04 -1.25629e+05 3.13141e+04 -9.43154e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 -3.86653e+01 2.01291e-04 DD step 11981999 load imb.: force 18.9% Step Time Lambda 11982000 239640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10024e+03 1.22996e+04 2.83090e+01 9.25046e+01 -9.14046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47230e+04 -1.52318e+04 -1.25839e+05 3.10175e+04 -9.48213e+04 Temperature Pressure (bar) Constr. rmsd 2.96697e+02 -2.35336e+01 1.96246e-04 DD step 11982499 load imb.: force 17.6% Step Time Lambda 11982500 239650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25447e+03 1.21462e+04 2.96857e+01 8.29544e+01 -9.10030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43720e+04 -1.51852e+04 -1.25047e+05 3.06608e+04 -9.43862e+04 Temperature Pressure (bar) Constr. rmsd 2.93285e+02 -4.65573e+01 2.00339e-04 DD step 11982999 load imb.: force 18.8% Step Time Lambda 11983000 239660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16446e+03 1.23287e+04 3.04258e+01 7.98352e+01 -9.10096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41009e+04 -1.52374e+04 -1.24744e+05 3.17593e+04 -9.29852e+04 Temperature Pressure (bar) Constr. rmsd 3.03793e+02 -6.51719e+01 1.97129e-04 DD step 11983499 load imb.: force 17.8% Step Time Lambda 11983500 239670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98431e+03 1.22867e+04 2.17222e+01 5.39807e+01 -9.11838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49029e+04 -1.53120e+04 -1.26052e+05 3.13032e+04 -9.47488e+04 Temperature Pressure (bar) Constr. rmsd 2.99430e+02 3.02144e+00 2.03107e-04 DD step 11983999 load imb.: force 21.8% Step Time Lambda 11984000 239680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13575e+03 1.25916e+04 3.34360e+01 6.37814e+01 -9.10567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56863e+04 -1.54975e+04 -1.26416e+05 3.16383e+04 -9.47777e+04 Temperature Pressure (bar) Constr. rmsd 3.02635e+02 -4.27385e+01 2.02904e-04 DD step 11984499 load imb.: force 19.4% Step Time Lambda 11984500 239690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91305e+03 1.21705e+04 2.27940e+01 6.42587e+01 -9.03668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42312e+04 -1.51760e+04 -1.24603e+05 3.14027e+04 -9.32006e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 3.05498e+01 1.98181e-04 DD step 11984999 load imb.: force 19.8% Step Time Lambda 11985000 239700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96560e+03 1.23620e+04 2.59789e+01 8.20430e+01 -9.10098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49045e+04 -1.51842e+04 -1.25663e+05 3.09921e+04 -9.46708e+04 Temperature Pressure (bar) Constr. rmsd 2.96455e+02 -2.88038e+01 2.02323e-04 DD step 11985499 load imb.: force 18.7% Step Time Lambda 11985500 239710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99195e+03 1.21346e+04 3.55434e+01 5.94714e+01 -9.08239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48884e+04 -1.50727e+04 -1.25563e+05 3.14680e+04 -9.40954e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 2.96574e+01 1.88878e-04 DD step 11985999 load imb.: force 22.1% Step Time Lambda 11986000 239720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15040e+03 1.21341e+04 2.71486e+01 8.43709e+01 -9.12245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46678e+04 -1.51344e+04 -1.25631e+05 3.15479e+04 -9.40828e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 -6.56924e+01 2.00006e-04 DD step 11986499 load imb.: force 21.5% Step Time Lambda 11986500 239730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01025e+03 1.22847e+04 3.11346e+01 6.66805e+01 -9.15399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48929e+04 -1.52277e+04 -1.26268e+05 3.12294e+04 -9.50384e+04 Temperature Pressure (bar) Constr. rmsd 2.98724e+02 -1.25887e+01 1.98346e-04 DD step 11986999 load imb.: force 22.4% Step Time Lambda 11987000 239740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06348e+03 1.22268e+04 3.05049e+01 7.26579e+01 -9.13407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41605e+04 -1.52055e+04 -1.25313e+05 3.13494e+04 -9.39639e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 1.95408e+00 1.94585e-04 DD step 11987499 load imb.: force 17.9% Step Time Lambda 11987500 239750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06059e+03 1.21724e+04 2.69458e+01 8.30071e+01 -9.14140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44697e+04 -1.52533e+04 -1.25794e+05 3.11155e+04 -9.46785e+04 Temperature Pressure (bar) Constr. rmsd 2.97634e+02 -1.98243e+01 1.93749e-04 DD step 11987999 load imb.: force 21.5% Step Time Lambda 11988000 239760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89981e+03 1.21103e+04 4.38175e+01 6.82728e+01 -9.12403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46786e+04 -1.52028e+04 -1.25999e+05 3.15481e+04 -9.44514e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 4.47117e+01 1.94910e-04 DD step 11988499 load imb.: force 20.8% Step Time Lambda 11988500 239770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12386e+03 1.22601e+04 3.54847e+01 5.36069e+01 -9.08735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47287e+04 -1.53291e+04 -1.25458e+05 3.16533e+04 -9.38050e+04 Temperature Pressure (bar) Constr. rmsd 3.02779e+02 -4.74229e+01 1.84974e-04 DD step 11988999 load imb.: force 22.3% Step Time Lambda 11989000 239780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94704e+03 1.21972e+04 3.84512e+01 6.07510e+01 -9.04089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49393e+04 -1.52761e+04 -1.25381e+05 3.13078e+04 -9.40731e+04 Temperature Pressure (bar) Constr. rmsd 2.99474e+02 5.58248e+01 1.89821e-04 DD step 11989499 load imb.: force 20.8% Step Time Lambda 11989500 239790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03921e+03 1.24199e+04 2.54502e+01 5.69990e+01 -9.12026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49669e+04 -1.51510e+04 -1.25779e+05 3.12505e+04 -9.45285e+04 Temperature Pressure (bar) Constr. rmsd 2.98926e+02 -2.66558e+01 1.91609e-04 DD step 11989999 load imb.: force 21.0% Step Time Lambda 11990000 239800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88949e+03 1.21968e+04 2.63283e+01 3.84997e+01 -9.09013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45639e+04 -1.51594e+04 -1.25473e+05 3.13584e+04 -9.41149e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 -8.10153e+01 1.98625e-04 DD step 11990499 load imb.: force 19.5% Step Time Lambda 11990500 239810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83992e+03 1.23730e+04 3.15179e+01 4.83257e+01 -9.05670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50646e+04 -1.51215e+04 -1.25460e+05 3.12647e+04 -9.41956e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 1.65333e+01 1.88641e-04 DD step 11990999 load imb.: force 19.8% Step Time Lambda 11991000 239820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05508e+03 1.21296e+04 2.71357e+01 6.09437e+01 -9.07779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52127e+04 -1.52247e+04 -1.25942e+05 3.10266e+04 -9.49159e+04 Temperature Pressure (bar) Constr. rmsd 2.96784e+02 5.43458e+01 1.95364e-04 DD step 11991499 load imb.: force 18.2% Step Time Lambda 11991500 239830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95100e+03 1.24373e+04 3.09945e+01 7.16385e+01 -9.07155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46809e+04 -1.52153e+04 -1.25121e+05 3.11902e+04 -9.39305e+04 Temperature Pressure (bar) Constr. rmsd 2.98349e+02 -3.92817e+01 1.96627e-04 DD step 11991999 load imb.: force 20.9% Step Time Lambda 11992000 239840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00429e+03 1.22925e+04 3.27799e+01 6.59780e+01 -9.07764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50109e+04 -1.54208e+04 -1.25812e+05 3.15002e+04 -9.43123e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 -1.07054e+01 1.90652e-04 DD step 11992499 load imb.: force 21.4% Step Time Lambda 11992500 239850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99979e+03 1.23467e+04 2.57552e+01 5.43370e+01 -9.07920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54793e+04 -1.53773e+04 -1.26222e+05 3.13425e+04 -9.48796e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 2.90420e+01 1.89749e-04 DD step 11992999 load imb.: force 21.0% Step Time Lambda 11993000 239860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78658e+03 1.21028e+04 2.61454e+01 6.84607e+01 -9.11775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44671e+04 -1.51123e+04 -1.25773e+05 3.13280e+04 -9.44450e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 -7.18779e+01 2.05573e-04 DD step 11993499 load imb.: force 20.7% Step Time Lambda 11993500 239870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10189e+03 1.26624e+04 3.61974e+01 7.14525e+01 -9.12814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51263e+04 -1.53696e+04 -1.25905e+05 3.12670e+04 -9.46383e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 -6.14858e+00 1.90741e-04 DD step 11993999 load imb.: force 18.2% Step Time Lambda 11994000 239880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03539e+03 1.23067e+04 3.78720e+01 6.78507e+01 -9.09599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49203e+04 -1.52327e+04 -1.25665e+05 3.10217e+04 -9.46434e+04 Temperature Pressure (bar) Constr. rmsd 2.96737e+02 2.08398e+01 1.89944e-04 DD step 11994499 load imb.: force 16.4% Step Time Lambda 11994500 239890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06848e+03 1.25197e+04 1.50539e+01 8.72055e+01 -9.14900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50290e+04 -1.52864e+04 -1.26115e+05 3.10641e+04 -9.50508e+04 Temperature Pressure (bar) Constr. rmsd 2.97143e+02 4.34297e+01 1.92348e-04 DD step 11994999 load imb.: force 20.9% Step Time Lambda 11995000 239900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94855e+03 1.22496e+04 3.52641e+01 8.03367e+01 -9.10176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48213e+04 -1.51668e+04 -1.25692e+05 3.08663e+04 -9.48257e+04 Temperature Pressure (bar) Constr. rmsd 2.95251e+02 1.58521e+01 1.90622e-04 DD step 11995499 load imb.: force 19.9% Step Time Lambda 11995500 239910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82533e+03 1.22431e+04 2.87533e+01 5.32621e+01 -9.07981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47648e+04 -1.51837e+04 -1.25596e+05 3.13400e+04 -9.42561e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 -9.15601e-01 2.04503e-04 DD step 11995999 load imb.: force 17.7% Step Time Lambda 11996000 239920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09778e+03 1.22681e+04 2.75317e+01 6.08518e+01 -9.08977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46031e+04 -1.52288e+04 -1.25275e+05 3.13676e+04 -9.39078e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 -7.74242e+01 1.93201e-04 DD step 11996499 load imb.: force 16.9% Step Time Lambda 11996500 239930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15244e+03 1.23474e+04 1.84046e+01 6.03397e+01 -9.12496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49877e+04 -1.53003e+04 -1.25959e+05 3.11572e+04 -9.48018e+04 Temperature Pressure (bar) Constr. rmsd 2.98034e+02 -1.08216e+02 2.01220e-04 DD step 11996999 load imb.: force 18.3% Step Time Lambda 11997000 239940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03626e+03 1.22173e+04 3.24268e+01 5.39895e+01 -9.13495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45403e+04 -1.53673e+04 -1.25917e+05 3.13314e+04 -9.45857e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 1.36349e+01 1.86020e-04 DD step 11997499 load imb.: force 19.7% Step Time Lambda 11997500 239950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23583e+03 1.22392e+04 2.27303e+01 5.80043e+01 -9.12523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44847e+04 -1.51909e+04 -1.25372e+05 3.18073e+04 -9.35648e+04 Temperature Pressure (bar) Constr. rmsd 3.04252e+02 -1.93534e+01 2.06839e-04 DD step 11997999 load imb.: force 19.1% Step Time Lambda 11998000 239960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13324e+03 1.22813e+04 2.86290e+01 6.98365e+01 -9.08668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51175e+04 -1.53718e+04 -1.25843e+05 3.15493e+04 -9.42938e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 -7.07933e+01 1.97148e-04 DD step 11998499 load imb.: force 20.2% Step Time Lambda 11998500 239970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18782e+03 1.23201e+04 3.83013e+01 7.05315e+01 -9.09545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46742e+04 -1.54073e+04 -1.25419e+05 3.08778e+04 -9.45415e+04 Temperature Pressure (bar) Constr. rmsd 2.95361e+02 1.65874e+01 1.87669e-04 DD step 11998999 load imb.: force 19.1% Step Time Lambda 11999000 239980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05151e+03 1.24194e+04 3.35315e+01 7.98504e+01 -9.09799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51891e+04 -1.52717e+04 -1.25856e+05 3.17731e+04 -9.40832e+04 Temperature Pressure (bar) Constr. rmsd 3.03925e+02 -1.04770e+01 1.91121e-04 DD step 11999499 load imb.: force 20.8% Step Time Lambda 11999500 239990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04796e+03 1.22773e+04 3.28732e+01 6.95019e+01 -9.04228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53472e+04 -1.52333e+04 -1.25576e+05 3.13768e+04 -9.41989e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 7.39334e+01 1.92555e-04 DD step 11999999 load imb.: force 19.7% Step Time Lambda 12000000 240000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14709e+03 1.21480e+04 2.06973e+01 6.04222e+01 -9.12863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42074e+04 -1.51662e+04 -1.25284e+05 3.11768e+04 -9.41069e+04 Temperature Pressure (bar) Constr. rmsd 2.98222e+02 5.49271e+01 2.06856e-04 DD step 12000499 load imb.: force 21.9% Step Time Lambda 12000500 240010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74109e+03 1.22585e+04 3.79147e+01 3.93814e+01 -9.11703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46734e+04 -1.52420e+04 -1.26009e+05 3.15490e+04 -9.44599e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 4.42296e+01 2.02418e-04 DD step 12000999 load imb.: force 19.4% Step Time Lambda 12001000 240020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99743e+03 1.23199e+04 2.55168e+01 6.31491e+01 -9.11044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48319e+04 -1.53313e+04 -1.25862e+05 3.16911e+04 -9.41705e+04 Temperature Pressure (bar) Constr. rmsd 3.03141e+02 -2.43693e+01 2.02479e-04 DD step 12001499 load imb.: force 18.2% Step Time Lambda 12001500 240030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98117e+03 1.23363e+04 3.07567e+01 4.08279e+01 -9.07099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50714e+04 -1.53775e+04 -1.25770e+05 3.08130e+04 -9.49566e+04 Temperature Pressure (bar) Constr. rmsd 2.94742e+02 2.64790e+01 2.04755e-04 DD step 12001999 load imb.: force 19.2% Step Time Lambda 12002000 240040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27872e+03 1.23941e+04 3.40001e+01 7.77765e+01 -9.09380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54439e+04 -1.53437e+04 -1.25941e+05 3.13411e+04 -9.45998e+04 Temperature Pressure (bar) Constr. rmsd 2.99793e+02 9.28982e+01 1.98705e-04 DD step 12002499 load imb.: force 21.1% Step Time Lambda 12002500 240050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01053e+03 1.22796e+04 2.53050e+01 5.15762e+01 -9.07962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48382e+04 -1.52888e+04 -1.25556e+05 3.13998e+04 -9.41564e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 4.89206e+01 1.93640e-04 DD step 12002999 load imb.: force 18.6% Step Time Lambda 12003000 240060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11886e+03 1.21544e+04 2.79812e+01 6.15352e+01 -9.13027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49066e+04 -1.52613e+04 -1.26108e+05 3.12716e+04 -9.48363e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 2.10720e+01 1.91944e-04 DD step 12003499 load imb.: force 19.8% Step Time Lambda 12003500 240070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21949e+03 1.24720e+04 2.77910e+01 6.89926e+01 -9.09193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52369e+04 -1.55169e+04 -1.25885e+05 3.10966e+04 -9.47881e+04 Temperature Pressure (bar) Constr. rmsd 2.97454e+02 2.39872e+01 1.86463e-04 DD step 12003999 load imb.: force 17.1% Step Time Lambda 12004000 240080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11722e+03 1.23278e+04 4.22778e+01 6.47257e+01 -9.07106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51529e+04 -1.53592e+04 -1.25671e+05 3.08870e+04 -9.47837e+04 Temperature Pressure (bar) Constr. rmsd 2.95449e+02 -2.78639e+01 1.91919e-04 DD step 12004499 load imb.: force 21.4% Step Time Lambda 12004500 240090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88646e+03 1.22917e+04 3.41426e+01 5.52825e+01 -9.12042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50507e+04 -1.53278e+04 -1.26315e+05 3.12716e+04 -9.50436e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 -3.29866e+01 2.02488e-04 DD step 12004999 load imb.: force 17.9% Step Time Lambda 12005000 240100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06011e+03 1.20234e+04 2.20019e+01 6.47904e+01 -9.09254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48973e+04 -1.50671e+04 -1.25719e+05 3.12011e+04 -9.45183e+04 Temperature Pressure (bar) Constr. rmsd 2.98454e+02 8.02233e+00 1.85051e-04 DD step 12005499 load imb.: force 19.3% Step Time Lambda 12005500 240110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96501e+03 1.22209e+04 3.60563e+01 7.19384e+01 -9.10509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42367e+04 -1.52452e+04 -1.25239e+05 3.13326e+04 -9.39061e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 1.04929e+02 1.86031e-04 DD step 12005999 load imb.: force 22.5% Step Time Lambda 12006000 240120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99577e+03 1.21435e+04 2.45370e+01 5.35463e+01 -9.03848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43294e+04 -1.52538e+04 -1.24751e+05 3.17167e+04 -9.30340e+04 Temperature Pressure (bar) Constr. rmsd 3.03385e+02 1.19903e+02 1.89429e-04 DD step 12006499 load imb.: force 18.0% Step Time Lambda 12006500 240130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98412e+03 1.23780e+04 1.79097e+01 6.18125e+01 -9.08718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52325e+04 -1.53859e+04 -1.26048e+05 3.12408e+04 -9.48074e+04 Temperature Pressure (bar) Constr. rmsd 2.98833e+02 -5.71144e+00 1.91340e-04 DD step 12006999 load imb.: force 18.3% Step Time Lambda 12007000 240140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00571e+03 1.23963e+04 5.46435e+01 6.36684e+01 -9.11358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50690e+04 -1.53596e+04 -1.26044e+05 3.13388e+04 -9.47053e+04 Temperature Pressure (bar) Constr. rmsd 2.99771e+02 -5.48713e+01 1.90323e-04 DD step 12007499 load imb.: force 19.5% Step Time Lambda 12007500 240150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15513e+03 1.22955e+04 2.94877e+01 6.48673e+01 -9.12347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44450e+04 -1.52714e+04 -1.25406e+05 3.12146e+04 -9.41916e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 -4.60882e+00 2.13573e-04 DD step 12007999 load imb.: force 21.5% Step Time Lambda 12008000 240160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09022e+03 1.22662e+04 3.09610e+01 6.12609e+01 -9.10072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52192e+04 -1.51901e+04 -1.25968e+05 3.09503e+04 -9.50176e+04 Temperature Pressure (bar) Constr. rmsd 2.96055e+02 5.50570e+00 2.04195e-04 DD step 12008499 load imb.: force 20.7% Step Time Lambda 12008500 240170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85490e+03 1.23473e+04 1.94699e+01 6.86019e+01 -9.04287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48193e+04 -1.51739e+04 -1.25132e+05 3.16203e+04 -9.35113e+04 Temperature Pressure (bar) Constr. rmsd 3.02464e+02 1.27222e+01 2.06136e-04 DD step 12008999 load imb.: force 22.5% Step Time Lambda 12009000 240180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02665e+03 1.22481e+04 2.06253e+01 5.50350e+01 -9.05403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44665e+04 -1.52426e+04 -1.24899e+05 3.13482e+04 -9.35507e+04 Temperature Pressure (bar) Constr. rmsd 2.99861e+02 -1.23359e+01 1.99617e-04 DD step 12009499 load imb.: force 20.2% Step Time Lambda 12009500 240190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12293e+03 1.24373e+04 3.79297e+01 4.85328e+01 -9.10914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51630e+04 -1.53093e+04 -1.25917e+05 3.18386e+04 -9.40784e+04 Temperature Pressure (bar) Constr. rmsd 3.04552e+02 2.62569e+01 1.92286e-04 DD step 12009999 load imb.: force 21.4% Step Time Lambda 12010000 240200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96926e+03 1.25115e+04 2.84807e+01 4.41156e+01 -9.07756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48289e+04 -1.53320e+04 -1.25383e+05 3.12161e+04 -9.41671e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 2.02197e+01 1.99718e-04 DD step 12010499 load imb.: force 21.3% Step Time Lambda 12010500 240210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02497e+03 1.22631e+04 2.91749e+01 5.13902e+01 -9.10311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51909e+04 -1.52989e+04 -1.26152e+05 3.12106e+04 -9.49418e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 7.03202e+00 2.00114e-04 DD step 12010999 load imb.: force 16.8% Step Time Lambda 12011000 240220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94434e+03 1.23279e+04 3.56624e+01 6.51810e+01 -9.05287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48017e+04 -1.51966e+04 -1.25154e+05 3.11783e+04 -9.39756e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 -8.38923e+01 1.89758e-04 DD step 12011499 load imb.: force 21.3% Step Time Lambda 12011500 240230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07661e+03 1.23034e+04 3.42888e+01 6.67098e+01 -9.08504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50926e+04 -1.53208e+04 -1.25783e+05 3.16216e+04 -9.41612e+04 Temperature Pressure (bar) Constr. rmsd 3.02476e+02 1.58147e+01 2.02450e-04 DD step 12011999 load imb.: force 19.0% Step Time Lambda 12012000 240240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22226e+03 1.21762e+04 2.95571e+01 6.11762e+01 -9.15437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41025e+04 -1.52638e+04 -1.25421e+05 3.14710e+04 -9.39498e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 4.87103e+01 2.03123e-04 DD step 12012499 load imb.: force 19.1% Step Time Lambda 12012500 240250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05992e+03 1.22050e+04 3.35468e+01 6.92688e+01 -9.10549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45814e+04 -1.52287e+04 -1.25497e+05 3.16602e+04 -9.38371e+04 Temperature Pressure (bar) Constr. rmsd 3.02845e+02 -3.48765e+00 1.93615e-04 DD step 12012999 load imb.: force 17.6% Step Time Lambda 12013000 240260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98819e+03 1.22354e+04 3.31125e+01 6.47929e+01 -9.06995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48977e+04 -1.51871e+04 -1.25463e+05 3.16775e+04 -9.37854e+04 Temperature Pressure (bar) Constr. rmsd 3.03011e+02 -4.67564e+01 1.95720e-04 DD step 12013499 load imb.: force 20.4% Step Time Lambda 12013500 240270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86751e+03 1.22044e+04 2.22672e+01 4.22337e+01 -9.06668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45894e+04 -1.51203e+04 -1.25240e+05 3.09361e+04 -9.43039e+04 Temperature Pressure (bar) Constr. rmsd 2.95919e+02 -9.65356e+00 2.00678e-04 DD step 12013999 load imb.: force 21.2% Step Time Lambda 12014000 240280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86010e+03 1.23548e+04 2.92095e+01 5.85239e+01 -9.08499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52948e+04 -1.53840e+04 -1.26226e+05 3.16422e+04 -9.45838e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 1.14976e+02 1.93427e-04 DD step 12014499 load imb.: force 18.2% Step Time Lambda 12014500 240290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95752e+03 1.24426e+04 2.29040e+01 4.87654e+01 -9.11470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47862e+04 -1.53164e+04 -1.25778e+05 3.15188e+04 -9.42590e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 1.78468e+01 1.99175e-04 DD step 12014999 load imb.: force 21.7% Step Time Lambda 12015000 240300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86974e+03 1.21248e+04 2.52641e+01 6.86869e+01 -9.11392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44106e+04 -1.51913e+04 -1.25653e+05 3.10364e+04 -9.46163e+04 Temperature Pressure (bar) Constr. rmsd 2.96878e+02 -8.23266e+01 1.84114e-04 DD step 12015499 load imb.: force 18.9% Step Time Lambda 12015500 240310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08878e+03 1.23287e+04 3.00643e+01 6.90876e+01 -9.13295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46526e+04 -1.53733e+04 -1.25839e+05 3.13599e+04 -9.44790e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 -1.82396e+00 2.01260e-04 DD step 12015999 load imb.: force 17.3% Step Time Lambda 12016000 240320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07290e+03 1.24539e+04 3.30482e+01 5.36259e+01 -9.04426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55540e+04 -1.53121e+04 -1.25695e+05 3.11945e+04 -9.45008e+04 Temperature Pressure (bar) Constr. rmsd 2.98391e+02 7.23753e+01 1.96132e-04 DD step 12016499 load imb.: force 24.4% Step Time Lambda 12016500 240330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09474e+03 1.22126e+04 3.95074e+01 7.42953e+01 -9.12474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46039e+04 -1.53546e+04 -1.25785e+05 3.16630e+04 -9.41218e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 7.44613e+01 1.91287e-04 DD step 12016999 load imb.: force 17.8% Step Time Lambda 12017000 240340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10761e+03 1.22622e+04 3.44889e+01 6.03803e+01 -9.08147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52957e+04 -1.53050e+04 -1.25951e+05 3.15176e+04 -9.44331e+04 Temperature Pressure (bar) Constr. rmsd 3.01481e+02 1.54975e+02 1.98464e-04 DD step 12017499 load imb.: force 18.2% Step Time Lambda 12017500 240350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18051e+03 1.25224e+04 2.84195e+01 7.58595e+01 -9.09963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48732e+04 -1.55234e+04 -1.25586e+05 3.11353e+04 -9.44504e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 -7.93826e+01 1.87848e-04 DD step 12017999 load imb.: force 18.4% Step Time Lambda 12018000 240360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09686e+03 1.20716e+04 2.03537e+01 5.28608e+01 -9.08120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42821e+04 -1.52889e+04 -1.25141e+05 3.16789e+04 -9.34624e+04 Temperature Pressure (bar) Constr. rmsd 3.03024e+02 1.15069e+01 2.06157e-04 DD step 12018499 load imb.: force 18.2% Step Time Lambda 12018500 240370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96693e+03 1.24743e+04 2.08444e+01 7.60514e+01 -9.08399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48741e+04 -1.53986e+04 -1.25574e+05 3.13426e+04 -9.42319e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 -3.42729e+01 1.95353e-04 DD step 12018999 load imb.: force 21.4% Step Time Lambda 12019000 240380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97816e+03 1.24274e+04 3.55725e+01 5.91525e+01 -9.11847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48310e+04 -1.52952e+04 -1.25811e+05 3.15415e+04 -9.42691e+04 Temperature Pressure (bar) Constr. rmsd 3.01709e+02 -1.34425e+01 1.95112e-04 DD step 12019499 load imb.: force 16.5% Step Time Lambda 12019500 240390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10030e+03 1.24668e+04 3.48547e+01 6.52679e+01 -9.08695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45753e+04 -1.54484e+04 -1.25226e+05 3.17267e+04 -9.34994e+04 Temperature Pressure (bar) Constr. rmsd 3.03481e+02 5.84010e+00 1.94464e-04 DD step 12019999 load imb.: force 18.0% Step Time Lambda 12020000 240400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03791e+03 1.20864e+04 3.93062e+01 5.73685e+01 -9.08316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40109e+04 -1.51143e+04 -1.24736e+05 3.12772e+04 -9.34587e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 -5.67280e+01 1.98697e-04 DD step 12020499 load imb.: force 19.7% Step Time Lambda 12020500 240410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24731e+03 1.23981e+04 4.40477e+01 6.14122e+01 -9.08429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46549e+04 -1.53915e+04 -1.25138e+05 3.18329e+04 -9.33056e+04 Temperature Pressure (bar) Constr. rmsd 3.04497e+02 -2.58100e+00 2.03889e-04 DD step 12020999 load imb.: force 20.0% Step Time Lambda 12021000 240420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92692e+03 1.23092e+04 2.58964e+01 6.67323e+01 -9.10483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47259e+04 -1.52139e+04 -1.25659e+05 3.15384e+04 -9.41209e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 6.10574e+01 1.97040e-04 DD step 12021499 load imb.: force 16.8% Step Time Lambda 12021500 240430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98013e+03 1.21875e+04 2.48145e+01 6.84105e+01 -9.12770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45848e+04 -1.51839e+04 -1.25785e+05 3.12463e+04 -9.45385e+04 Temperature Pressure (bar) Constr. rmsd 2.98886e+02 -1.44943e+01 1.99582e-04 DD step 12021999 load imb.: force 19.9% Step Time Lambda 12022000 240440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08543e+03 1.22500e+04 3.17379e+01 5.76719e+01 -9.07626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46960e+04 -1.53460e+04 -1.25380e+05 3.13419e+04 -9.40379e+04 Temperature Pressure (bar) Constr. rmsd 2.99800e+02 -1.59775e+02 1.92077e-04 DD step 12022499 load imb.: force 16.6% Step Time Lambda 12022500 240450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03112e+03 1.20575e+04 2.59860e+01 5.14079e+01 -9.09774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48686e+04 -1.51735e+04 -1.25854e+05 3.14051e+04 -9.44484e+04 Temperature Pressure (bar) Constr. rmsd 3.00405e+02 9.83920e+00 1.93448e-04 DD step 12022999 load imb.: force 18.2% Step Time Lambda 12023000 240460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09185e+03 1.23513e+04 2.53475e+01 7.03940e+01 -9.03573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53976e+04 -1.53620e+04 -1.25578e+05 3.13685e+04 -9.42094e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 5.92475e+01 1.99730e-04 DD step 12023499 load imb.: force 17.6% Step Time Lambda 12023500 240470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02155e+03 1.23581e+04 3.20860e+01 5.38766e+01 -9.09042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48803e+04 -1.52154e+04 -1.25534e+05 3.14921e+04 -9.40422e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 4.07489e+01 1.93508e-04 DD step 12023999 load imb.: force 19.0% Step Time Lambda 12024000 240480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94185e+03 1.21522e+04 4.34352e+01 4.42646e+01 -9.08024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45502e+04 -1.51533e+04 -1.25324e+05 3.13123e+04 -9.40118e+04 Temperature Pressure (bar) Constr. rmsd 2.99518e+02 -6.01813e+01 1.89056e-04 DD step 12024499 load imb.: force 20.7% Step Time Lambda 12024500 240490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95540e+03 1.20674e+04 2.81162e+01 5.96301e+01 -9.03986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38377e+04 -1.51566e+04 -1.24282e+05 3.09466e+04 -9.33357e+04 Temperature Pressure (bar) Constr. rmsd 2.96019e+02 -3.45219e+01 1.76393e-04 DD step 12024999 load imb.: force 18.2% Step Time Lambda 12025000 240500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11579e+03 1.20660e+04 3.65344e+01 8.14424e+01 -9.05964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52875e+04 -1.53842e+04 -1.25968e+05 3.17148e+04 -9.42536e+04 Temperature Pressure (bar) Constr. rmsd 3.03367e+02 6.78736e+00 2.04181e-04 DD step 12025499 load imb.: force 18.3% Step Time Lambda 12025500 240510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17114e+03 1.22872e+04 3.02321e+01 5.20163e+01 -9.08971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50052e+04 -1.53845e+04 -1.25746e+05 3.09401e+04 -9.48061e+04 Temperature Pressure (bar) Constr. rmsd 2.95957e+02 4.48799e+01 1.92623e-04 DD step 12025999 load imb.: force 20.4% Step Time Lambda 12026000 240520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08772e+03 1.25757e+04 2.84297e+01 7.07706e+01 -9.10411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54368e+04 -1.54273e+04 -1.26143e+05 3.12744e+04 -9.48682e+04 Temperature Pressure (bar) Constr. rmsd 2.99155e+02 6.94835e+01 1.88461e-04 DD step 12026499 load imb.: force 17.8% Step Time Lambda 12026500 240530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97801e+03 1.23219e+04 5.37934e+01 6.19148e+01 -9.09345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42700e+04 -1.51510e+04 -1.24940e+05 3.15225e+04 -9.34174e+04 Temperature Pressure (bar) Constr. rmsd 3.01528e+02 -2.25999e+01 1.90373e-04 DD step 12026999 load imb.: force 22.4% Step Time Lambda 12027000 240540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12572e+03 1.23196e+04 4.91841e+01 7.93830e+01 -9.10049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49001e+04 -1.52118e+04 -1.25543e+05 3.13647e+04 -9.41782e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 -5.86079e+01 2.02153e-04 DD step 12027499 load imb.: force 19.4% Step Time Lambda 12027500 240550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20406e+03 1.23096e+04 3.25359e+01 4.71437e+01 -9.07051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51994e+04 -1.54270e+04 -1.25738e+05 3.16435e+04 -9.40947e+04 Temperature Pressure (bar) Constr. rmsd 3.02685e+02 -1.74357e+01 2.06089e-04 DD step 12027999 load imb.: force 20.4% Step Time Lambda 12028000 240560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85149e+03 1.22095e+04 2.54499e+01 6.92988e+01 -9.09763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45948e+04 -1.51506e+04 -1.25566e+05 3.13468e+04 -9.42192e+04 Temperature Pressure (bar) Constr. rmsd 2.99847e+02 1.66407e+00 1.96081e-04 DD step 12028499 load imb.: force 20.5% Step Time Lambda 12028500 240570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08519e+03 1.24790e+04 2.69246e+01 6.93563e+01 -9.07369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52000e+04 -1.54172e+04 -1.25694e+05 3.17387e+04 -9.39549e+04 Temperature Pressure (bar) Constr. rmsd 3.03596e+02 7.02480e+01 1.93272e-04 DD step 12028999 load imb.: force 18.7% Step Time Lambda 12029000 240580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97147e+03 1.22189e+04 3.14645e+01 7.19199e+01 -9.09633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44872e+04 -1.52032e+04 -1.25360e+05 3.09438e+04 -9.44162e+04 Temperature Pressure (bar) Constr. rmsd 2.95992e+02 -1.10560e+02 1.81019e-04 DD step 12029499 load imb.: force 17.4% Step Time Lambda 12029500 240590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96888e+03 1.21870e+04 2.39871e+01 5.72917e+01 -9.13122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46249e+04 -1.51332e+04 -1.25833e+05 3.10781e+04 -9.47550e+04 Temperature Pressure (bar) Constr. rmsd 2.97277e+02 -2.70577e+00 1.87983e-04 DD step 12029999 load imb.: force 17.1% Step Time Lambda 12030000 240600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95891e+03 1.21504e+04 2.86033e+01 8.78139e+01 -9.12652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45025e+04 -1.51813e+04 -1.25723e+05 3.12531e+04 -9.44702e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 2.52854e+01 1.96994e-04 DD step 12030499 load imb.: force 19.8% Step Time Lambda 12030500 240610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08052e+03 1.22248e+04 2.11538e+01 6.49383e+01 -9.03225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43963e+04 -1.52909e+04 -1.24618e+05 3.16046e+04 -9.30136e+04 Temperature Pressure (bar) Constr. rmsd 3.02313e+02 3.30345e+01 1.95667e-04 DD step 12030999 load imb.: force 21.9% Step Time Lambda 12031000 240620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23008e+03 1.21078e+04 2.18170e+01 7.30045e+01 -9.06448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47454e+04 -1.51986e+04 -1.25156e+05 3.10189e+04 -9.41372e+04 Temperature Pressure (bar) Constr. rmsd 2.96710e+02 9.88400e+01 1.83434e-04 DD step 12031499 load imb.: force 22.3% Step Time Lambda 12031500 240630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16342e+03 1.23847e+04 1.48367e+01 8.94080e+01 -9.09326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43823e+04 -1.52446e+04 -1.24907e+05 3.11603e+04 -9.37470e+04 Temperature Pressure (bar) Constr. rmsd 2.98063e+02 -1.13973e+01 1.83872e-04 DD step 12031999 load imb.: force 18.7% Step Time Lambda 12032000 240640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04450e+03 1.24848e+04 3.06878e+01 6.34414e+01 -9.05577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54624e+04 -1.53912e+04 -1.25788e+05 3.14096e+04 -9.43783e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 8.22957e+01 1.90881e-04 DD step 12032499 load imb.: force 18.0% Step Time Lambda 12032500 240650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26775e+03 1.26040e+04 1.37391e+01 6.06712e+01 -9.15820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54540e+04 -1.54285e+04 -1.26518e+05 3.12445e+04 -9.52739e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 1.05441e+01 2.07916e-04 DD step 12032999 load imb.: force 20.8% Step Time Lambda 12033000 240660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00550e+03 1.21027e+04 4.39406e+01 4.71127e+01 -9.15621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47576e+04 -1.52037e+04 -1.26324e+05 3.16941e+04 -9.46301e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 6.85400e+01 1.95028e-04 DD step 12033499 load imb.: force 20.1% Step Time Lambda 12033500 240670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97700e+03 1.23608e+04 2.99639e+01 6.94765e+01 -9.07545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54202e+04 -1.54163e+04 -1.26154e+05 3.12341e+04 -9.49197e+04 Temperature Pressure (bar) Constr. rmsd 2.98769e+02 -1.68903e+01 1.99530e-04 DD step 12033999 load imb.: force 19.2% Step Time Lambda 12034000 240680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15565e+03 1.22231e+04 3.37414e+01 6.20219e+01 -9.06054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50127e+04 -1.52157e+04 -1.25359e+05 3.15583e+04 -9.38010e+04 Temperature Pressure (bar) Constr. rmsd 3.01870e+02 -5.42925e+00 1.92344e-04 DD step 12034499 load imb.: force 21.0% Step Time Lambda 12034500 240690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84018e+03 1.23467e+04 3.98862e+01 6.40740e+01 -9.09370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52365e+04 -1.53141e+04 -1.26197e+05 3.14755e+04 -9.47213e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 5.61128e+01 1.97756e-04 DD step 12034999 load imb.: force 18.1% Step Time Lambda 12035000 240700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11313e+03 1.22703e+04 2.01311e+01 5.26844e+01 -9.09943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55714e+04 -1.53740e+04 -1.26483e+05 3.08449e+04 -9.56386e+04 Temperature Pressure (bar) Constr. rmsd 2.95046e+02 -2.50398e+01 1.88294e-04 DD step 12035499 load imb.: force 17.7% Step Time Lambda 12035500 240710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94548e+03 1.21542e+04 3.17223e+01 4.84226e+01 -9.08101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52073e+04 -1.52524e+04 -1.26090e+05 3.11933e+04 -9.48967e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 -6.80335e+00 1.90469e-04 DD step 12035999 load imb.: force 21.6% Step Time Lambda 12036000 240720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21638e+03 1.22718e+04 1.77632e+01 5.50117e+01 -9.13619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44228e+04 -1.53479e+04 -1.25572e+05 3.07919e+04 -9.47798e+04 Temperature Pressure (bar) Constr. rmsd 2.94539e+02 1.34980e+01 1.86172e-04 DD step 12036499 load imb.: force 20.7% Step Time Lambda 12036500 240730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00469e+03 1.23058e+04 3.78421e+01 5.26231e+01 -9.04055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48423e+04 -1.52289e+04 -1.25076e+05 3.12746e+04 -9.38011e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 -6.17013e+01 1.91549e-04 DD step 12036999 load imb.: force 20.1% Step Time Lambda 12037000 240740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20694e+03 1.19983e+04 3.78499e+01 4.88153e+01 -9.10365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45998e+04 -1.52244e+04 -1.25569e+05 3.13366e+04 -9.42321e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 9.73337e+01 1.93101e-04 DD step 12037499 load imb.: force 20.6% Step Time Lambda 12037500 240750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94595e+03 1.21938e+04 2.59305e+01 7.27589e+01 -9.11112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47949e+04 -1.52361e+04 -1.25904e+05 3.14200e+04 -9.44839e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 -1.87874e+01 1.85672e-04 DD step 12037999 load imb.: force 18.3% Step Time Lambda 12038000 240760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11356e+03 1.23132e+04 4.61717e+01 8.20208e+01 -9.09410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52910e+04 -1.53807e+04 -1.26058e+05 3.10923e+04 -9.49654e+04 Temperature Pressure (bar) Constr. rmsd 2.97413e+02 -1.10332e+01 1.89085e-04 DD step 12038499 load imb.: force 18.8% Step Time Lambda 12038500 240770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22317e+03 1.22286e+04 4.54277e+01 6.52120e+01 -9.13811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46708e+04 -1.52620e+04 -1.25751e+05 3.10992e+04 -9.46522e+04 Temperature Pressure (bar) Constr. rmsd 2.97479e+02 -1.07336e+02 1.88555e-04 DD step 12038999 load imb.: force 19.8% Step Time Lambda 12039000 240780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18071e+03 1.22023e+04 2.51357e+01 5.65849e+01 -9.11454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47408e+04 -1.54100e+04 -1.25831e+05 3.16549e+04 -9.41765e+04 Temperature Pressure (bar) Constr. rmsd 3.02795e+02 -1.71371e+01 1.88349e-04 DD step 12039499 load imb.: force 20.7% Step Time Lambda 12039500 240790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17301e+03 1.24281e+04 3.39400e+01 3.75776e+01 -9.13421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57940e+04 -1.54712e+04 -1.26935e+05 3.18201e+04 -9.51145e+04 Temperature Pressure (bar) Constr. rmsd 3.04375e+02 -1.35479e+01 1.80486e-04 DD step 12039999 load imb.: force 19.7% Step Time Lambda 12040000 240800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10377e+03 1.21035e+04 1.06660e+01 4.53759e+01 -9.10646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41946e+04 -1.53603e+04 -1.25356e+05 3.13698e+04 -9.39863e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 -2.76666e+01 1.84748e-04 DD step 12040499 load imb.: force 18.0% Step Time Lambda 12040500 240810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09739e+03 1.24100e+04 2.59515e+01 7.77945e+01 -9.04951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54308e+04 -1.53178e+04 -1.25633e+05 3.13246e+04 -9.43080e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 1.48002e+01 2.00960e-04 DD step 12040999 load imb.: force 18.1% Step Time Lambda 12041000 240820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10128e+03 1.20766e+04 1.87732e+01 5.17421e+01 -9.03719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40969e+04 -1.52746e+04 -1.24495e+05 3.17470e+04 -9.27479e+04 Temperature Pressure (bar) Constr. rmsd 3.03676e+02 4.90466e+01 2.04209e-04 DD step 12041499 load imb.: force 23.3% Step Time Lambda 12041500 240830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96067e+03 1.23316e+04 3.37089e+01 5.34642e+01 -9.09222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46309e+04 -1.51959e+04 -1.25370e+05 3.16241e+04 -9.37455e+04 Temperature Pressure (bar) Constr. rmsd 3.02500e+02 -2.39996e+01 2.11732e-04 DD step 12041999 load imb.: force 18.0% Step Time Lambda 12042000 240840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08597e+03 1.21984e+04 2.12457e+01 7.05910e+01 -9.09729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45382e+04 -1.53246e+04 -1.25460e+05 3.15450e+04 -9.39146e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 -1.77773e+01 1.89906e-04 DD step 12042499 load imb.: force 19.5% Step Time Lambda 12042500 240850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01559e+03 1.24336e+04 2.40877e+01 8.08904e+01 -9.02754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56739e+04 -1.54217e+04 -1.25817e+05 3.11151e+04 -9.47017e+04 Temperature Pressure (bar) Constr. rmsd 2.97632e+02 6.40379e+01 1.92985e-04 DD step 12042999 load imb.: force 20.1% Step Time Lambda 12043000 240860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02515e+03 1.22355e+04 3.79017e+01 6.12883e+01 -9.05466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49482e+04 -1.52641e+04 -1.25399e+05 3.16727e+04 -9.37264e+04 Temperature Pressure (bar) Constr. rmsd 3.02964e+02 -1.00253e+02 1.93539e-04 DD step 12043499 load imb.: force 20.7% Step Time Lambda 12043500 240870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18975e+03 1.23940e+04 5.19404e+01 6.15214e+01 -9.08042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49359e+04 -1.53720e+04 -1.25415e+05 3.08118e+04 -9.46031e+04 Temperature Pressure (bar) Constr. rmsd 2.94730e+02 -6.02306e+01 1.85945e-04 DD step 12043999 load imb.: force 20.7% Step Time Lambda 12044000 240880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90835e+03 1.22597e+04 3.58061e+01 4.79626e+01 -9.06704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49736e+04 -1.52419e+04 -1.25634e+05 3.16132e+04 -9.40208e+04 Temperature Pressure (bar) Constr. rmsd 3.02396e+02 5.38948e+01 1.94897e-04 DD step 12044499 load imb.: force 21.4% Step Time Lambda 12044500 240890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07539e+03 1.22939e+04 4.14929e+01 6.39941e+01 -9.09908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49782e+04 -1.52776e+04 -1.25772e+05 3.13257e+04 -9.44461e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 2.73677e+01 1.95005e-04 DD step 12044999 load imb.: force 19.6% Step Time Lambda 12045000 240900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02360e+03 1.23976e+04 1.92205e+01 5.97364e+01 -9.09304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53781e+04 -1.52423e+04 -1.26051e+05 3.08859e+04 -9.51648e+04 Temperature Pressure (bar) Constr. rmsd 2.95438e+02 -1.15403e+01 1.87462e-04 DD step 12045499 load imb.: force 20.1% Step Time Lambda 12045500 240910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98078e+03 1.26941e+04 3.25808e+01 5.37787e+01 -9.07946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48640e+04 -1.52713e+04 -1.25169e+05 3.09383e+04 -9.42304e+04 Temperature Pressure (bar) Constr. rmsd 2.95940e+02 4.35440e+01 1.94227e-04 DD step 12045999 load imb.: force 17.9% Step Time Lambda 12046000 240920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94918e+03 1.22958e+04 3.82188e+01 4.96406e+01 -9.14635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49395e+04 -1.52842e+04 -1.26354e+05 3.13856e+04 -9.49687e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 -7.96027e+01 1.96405e-04 DD step 12046499 load imb.: force 17.7% Step Time Lambda 12046500 240930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12654e+03 1.22863e+04 2.85660e+01 5.59623e+01 -9.08964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52027e+04 -1.53662e+04 -1.25968e+05 3.13303e+04 -9.46376e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 1.70041e+00 1.96819e-04 DD step 12046999 load imb.: force 20.2% Step Time Lambda 12047000 240940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13404e+03 1.21259e+04 2.41143e+01 7.77092e+01 -9.10093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49011e+04 -1.52512e+04 -1.25800e+05 3.12063e+04 -9.45935e+04 Temperature Pressure (bar) Constr. rmsd 2.98504e+02 1.50684e+01 1.89213e-04 DD step 12047499 load imb.: force 21.0% Step Time Lambda 12047500 240950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96379e+03 1.23349e+04 2.31613e+01 4.58039e+01 -9.04681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50914e+04 -1.53685e+04 -1.25560e+05 3.15439e+04 -9.40164e+04 Temperature Pressure (bar) Constr. rmsd 3.01733e+02 -1.66565e+02 1.96680e-04 DD step 12047999 load imb.: force 20.3% Step Time Lambda 12048000 240960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11884e+03 1.22662e+04 2.57085e+01 5.47656e+01 -9.16121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52953e+04 -1.53148e+04 -1.26757e+05 3.15190e+04 -9.52376e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 6.01631e+01 1.95778e-04 DD step 12048499 load imb.: force 19.4% Step Time Lambda 12048500 240970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98355e+03 1.21013e+04 3.75518e+01 7.55403e+01 -9.11903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46986e+04 -1.52247e+04 -1.25916e+05 3.14439e+04 -9.44719e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 7.77975e+01 1.82537e-04 DD step 12048999 load imb.: force 18.5% Step Time Lambda 12049000 240980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00760e+03 1.22975e+04 1.94455e+01 7.44507e+01 -9.09132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43733e+04 -1.52974e+04 -1.25185e+05 3.11429e+04 -9.40421e+04 Temperature Pressure (bar) Constr. rmsd 2.97897e+02 -3.23130e+01 1.93822e-04 DD step 12049499 load imb.: force 18.2% Step Time Lambda 12049500 240990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00786e+03 1.23615e+04 3.07562e+01 6.67148e+01 -9.12722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46902e+04 -1.52760e+04 -1.25772e+05 3.15234e+04 -9.42482e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 -3.44700e+01 1.89456e-04 DD step 12049999 load imb.: force 19.4% Step Time Lambda 12050000 241000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04432e+03 1.21726e+04 2.79184e+01 5.97871e+01 -9.06432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48838e+04 -1.51963e+04 -1.25419e+05 3.13148e+04 -9.41039e+04 Temperature Pressure (bar) Constr. rmsd 2.99542e+02 -1.56437e+01 1.80869e-04 DD step 12050499 load imb.: force 20.3% Step Time Lambda 12050500 241010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03205e+03 1.21441e+04 2.20457e+01 6.14420e+01 -9.04933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39374e+04 -1.52396e+04 -1.24411e+05 3.16224e+04 -9.27882e+04 Temperature Pressure (bar) Constr. rmsd 3.02484e+02 4.09470e+01 2.01629e-04 DD step 12050999 load imb.: force 19.3% Step Time Lambda 12051000 241020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08056e+03 1.21904e+04 1.94987e+01 6.61215e+01 -9.06240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44534e+04 -1.51906e+04 -1.24911e+05 3.12121e+04 -9.36994e+04 Temperature Pressure (bar) Constr. rmsd 2.98559e+02 -6.03571e+01 1.93174e-04 DD step 12051499 load imb.: force 21.0% Step Time Lambda 12051500 241030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91328e+03 1.22866e+04 3.73778e+01 3.31918e+01 -9.12629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47323e+04 -1.52685e+04 -1.25993e+05 3.09043e+04 -9.50890e+04 Temperature Pressure (bar) Constr. rmsd 2.95614e+02 -2.28626e+01 1.94181e-04 DD step 12051999 load imb.: force 19.3% Step Time Lambda 12052000 241040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06194e+03 1.21696e+04 4.13763e+01 5.11495e+01 -9.14858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45606e+04 -1.53261e+04 -1.26048e+05 3.16256e+04 -9.44228e+04 Temperature Pressure (bar) Constr. rmsd 3.02514e+02 5.79146e+01 1.99301e-04 DD step 12052499 load imb.: force 19.6% Step Time Lambda 12052500 241050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99196e+03 1.21714e+04 4.20501e+01 6.57764e+01 -9.09653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47483e+04 -1.52468e+04 -1.25689e+05 3.15055e+04 -9.41836e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 7.18287e+00 1.88205e-04 DD step 12052999 load imb.: force 18.2% Step Time Lambda 12053000 241060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99020e+03 1.24333e+04 2.80669e+01 5.04104e+01 -9.16485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46120e+04 -1.53063e+04 -1.26065e+05 3.11897e+04 -9.48752e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 -3.37820e+01 1.91252e-04 DD step 12053499 load imb.: force 18.8% Step Time Lambda 12053500 241070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91467e+03 1.20015e+04 3.81434e+01 7.71656e+01 -9.11619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47943e+04 -1.50946e+04 -1.26019e+05 3.12304e+04 -9.47890e+04 Temperature Pressure (bar) Constr. rmsd 2.98734e+02 1.21174e+01 1.94967e-04 DD step 12053999 load imb.: force 19.5% Step Time Lambda 12054000 241080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99919e+03 1.23207e+04 3.89576e+01 6.70633e+01 -9.12603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47501e+04 -1.51997e+04 -1.25784e+05 3.08039e+04 -9.49803e+04 Temperature Pressure (bar) Constr. rmsd 2.94654e+02 -1.97991e+01 1.79707e-04 DD step 12054499 load imb.: force 21.4% Step Time Lambda 12054500 241090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87742e+03 1.20945e+04 1.92675e+01 8.03569e+01 -9.08252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41073e+04 -1.50701e+04 -1.24931e+05 3.16656e+04 -9.32655e+04 Temperature Pressure (bar) Constr. rmsd 3.02897e+02 1.44655e+01 1.95754e-04 DD step 12054999 load imb.: force 21.0% Step Time Lambda 12055000 241100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87170e+03 1.20423e+04 3.10340e+01 7.41213e+01 -9.12077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42575e+04 -1.49996e+04 -1.25446e+05 3.17236e+04 -9.37220e+04 Temperature Pressure (bar) Constr. rmsd 3.03452e+02 -4.21225e+01 1.96355e-04 DD step 12055499 load imb.: force 18.8% Step Time Lambda 12055500 241110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07614e+03 1.21792e+04 3.99982e+01 5.95420e+01 -9.14309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46472e+04 -1.52704e+04 -1.25994e+05 3.11897e+04 -9.48040e+04 Temperature Pressure (bar) Constr. rmsd 2.98345e+02 -4.54537e+01 1.94332e-04 DD step 12055999 load imb.: force 19.8% Step Time Lambda 12056000 241120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12750e+03 1.24823e+04 3.14822e+01 6.19574e+01 -9.09924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48453e+04 -1.53325e+04 -1.25467e+05 3.13702e+04 -9.40967e+04 Temperature Pressure (bar) Constr. rmsd 3.00072e+02 3.87775e+01 1.85150e-04 DD step 12056499 load imb.: force 19.2% Step Time Lambda 12056500 241130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09009e+03 1.22133e+04 2.51853e+01 6.79539e+01 -9.09889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47312e+04 -1.51636e+04 -1.25487e+05 3.11733e+04 -9.43139e+04 Temperature Pressure (bar) Constr. rmsd 2.98188e+02 -7.53436e+01 1.96270e-04 DD step 12056999 load imb.: force 20.5% Step Time Lambda 12057000 241140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04587e+03 1.22042e+04 3.51739e+01 4.60971e+01 -9.09194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50449e+04 -1.52288e+04 -1.25862e+05 3.09618e+04 -9.49000e+04 Temperature Pressure (bar) Constr. rmsd 2.96165e+02 -3.77867e+01 1.88747e-04 DD step 12057499 load imb.: force 17.7% Step Time Lambda 12057500 241150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12149e+03 1.23470e+04 4.05049e+01 6.11064e+01 -9.06851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47098e+04 -1.52538e+04 -1.25079e+05 3.13794e+04 -9.36992e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 1.10098e+02 1.97462e-04 DD step 12057999 load imb.: force 20.4% Step Time Lambda 12058000 241160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07379e+03 1.22954e+04 2.88865e+01 5.62606e+01 -9.09364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45949e+04 -1.52299e+04 -1.25307e+05 3.16086e+04 -9.36983e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 1.54126e+01 1.87830e-04 DD step 12058499 load imb.: force 17.8% Step Time Lambda 12058500 241170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04495e+03 1.24262e+04 4.26293e+01 5.32358e+01 -9.10456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47524e+04 -1.51921e+04 -1.25423e+05 3.08853e+04 -9.45378e+04 Temperature Pressure (bar) Constr. rmsd 2.95433e+02 1.35190e+01 1.84197e-04 DD step 12058999 load imb.: force 18.3% Step Time Lambda 12059000 241180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16281e+03 1.25560e+04 3.56555e+01 6.26587e+01 -9.05999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48112e+04 -1.53432e+04 -1.24937e+05 3.10321e+04 -9.39050e+04 Temperature Pressure (bar) Constr. rmsd 2.96838e+02 -1.06085e+02 1.99591e-04 DD step 12059499 load imb.: force 21.5% Step Time Lambda 12059500 241190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12490e+03 1.21831e+04 2.07360e+01 7.67249e+01 -9.10410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48983e+04 -1.53365e+04 -1.25870e+05 3.12913e+04 -9.45789e+04 Temperature Pressure (bar) Constr. rmsd 2.99317e+02 4.38717e+01 2.14244e-04 DD step 12059999 load imb.: force 17.0% Step Time Lambda 12060000 241200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04103e+03 1.22237e+04 3.34382e+01 4.20435e+01 -9.12320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48742e+04 -1.51895e+04 -1.25955e+05 3.13524e+04 -9.46031e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 -1.30721e+02 1.95124e-04 DD step 12060499 load imb.: force 18.0% Step Time Lambda 12060500 241210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98355e+03 1.22084e+04 2.79371e+01 3.79774e+01 -9.04584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47531e+04 -1.52332e+04 -1.25187e+05 3.09525e+04 -9.42343e+04 Temperature Pressure (bar) Constr. rmsd 2.96076e+02 7.99250e+01 1.73070e-04 DD step 12060999 load imb.: force 16.8% Step Time Lambda 12061000 241220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17486e+03 1.24223e+04 4.08339e+01 7.21477e+01 -9.11083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51254e+04 -1.52971e+04 -1.25821e+05 3.11516e+04 -9.46690e+04 Temperature Pressure (bar) Constr. rmsd 2.97980e+02 -5.08205e+01 1.93480e-04 DD step 12061499 load imb.: force 19.7% Step Time Lambda 12061500 241230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99806e+03 1.22660e+04 2.39766e+01 6.36161e+01 -9.05116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48523e+04 -1.52549e+04 -1.25267e+05 3.18038e+04 -9.34634e+04 Temperature Pressure (bar) Constr. rmsd 3.04219e+02 -4.02583e+01 2.01466e-04 DD step 12061999 load imb.: force 19.8% Step Time Lambda 12062000 241240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12922e+03 1.24376e+04 3.23534e+01 4.46118e+01 -9.06539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47155e+04 -1.53536e+04 -1.25079e+05 3.13053e+04 -9.37738e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 8.92280e+01 1.95518e-04 DD step 12062499 load imb.: force 18.9% Step Time Lambda 12062500 241250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15375e+03 1.23222e+04 2.35659e+01 6.66848e+01 -9.11997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41819e+04 -1.52947e+04 -1.25110e+05 3.11919e+04 -9.39184e+04 Temperature Pressure (bar) Constr. rmsd 2.98365e+02 -3.49460e+01 1.92327e-04 DD step 12062999 load imb.: force 18.8% Step Time Lambda 12063000 241260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90657e+03 1.23202e+04 4.24304e+01 6.77502e+01 -9.07202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52424e+04 -1.51633e+04 -1.25789e+05 3.15883e+04 -9.42006e+04 Temperature Pressure (bar) Constr. rmsd 3.02158e+02 -3.52917e-01 2.07695e-04 DD step 12063499 load imb.: force 23.1% Step Time Lambda 12063500 241270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05432e+03 1.24587e+04 3.45045e+01 3.85703e+01 -9.14252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50432e+04 -1.52778e+04 -1.26160e+05 3.11076e+04 -9.50524e+04 Temperature Pressure (bar) Constr. rmsd 2.97560e+02 -1.34260e+01 1.96609e-04 DD step 12063999 load imb.: force 24.4% Step Time Lambda 12064000 241280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94738e+03 1.25129e+04 3.60152e+01 4.82013e+01 -9.17819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47482e+04 -1.53418e+04 -1.26327e+05 3.17378e+04 -9.45896e+04 Temperature Pressure (bar) Constr. rmsd 3.03587e+02 -2.04348e+01 1.97884e-04 DD step 12064499 load imb.: force 22.0% Step Time Lambda 12064500 241290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08052e+03 1.24147e+04 2.43425e+01 4.94726e+01 -9.08962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46659e+04 -1.53665e+04 -1.25360e+05 3.13087e+04 -9.40509e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 -3.79165e+01 2.05232e-04 DD step 12064999 load imb.: force 20.2% Step Time Lambda 12065000 241300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83737e+03 1.22889e+04 3.53035e+01 5.53417e+01 -9.07918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53585e+04 -1.52353e+04 -1.26169e+05 3.12697e+04 -9.48990e+04 Temperature Pressure (bar) Constr. rmsd 2.99110e+02 5.76604e+01 1.92938e-04 DD step 12065499 load imb.: force 17.0% Step Time Lambda 12065500 241310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22054e+03 1.22303e+04 3.59052e+01 5.54220e+01 -9.11194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39101e+04 -1.51889e+04 -1.24676e+05 3.14224e+04 -9.32539e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 1.77001e+01 1.96564e-04 DD step 12065999 load imb.: force 23.8% Step Time Lambda 12066000 241320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23601e+03 1.22685e+04 2.97132e+01 5.96823e+01 -9.11054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42762e+04 -1.53440e+04 -1.25132e+05 3.15722e+04 -9.35595e+04 Temperature Pressure (bar) Constr. rmsd 3.02003e+02 -1.35365e+00 1.95950e-04 DD step 12066499 load imb.: force 21.9% Step Time Lambda 12066500 241330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00262e+03 1.25517e+04 2.12029e+01 6.61361e+01 -9.06091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52060e+04 -1.53949e+04 -1.25568e+05 3.11063e+04 -9.44620e+04 Temperature Pressure (bar) Constr. rmsd 2.97547e+02 1.16299e+01 2.01040e-04 DD step 12066999 load imb.: force 19.7% Step Time Lambda 12067000 241340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96335e+03 1.20160e+04 3.51633e+01 6.11655e+01 -9.10476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42917e+04 -1.49677e+04 -1.25231e+05 3.13179e+04 -9.39135e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 4.80535e+01 1.86575e-04 DD step 12067499 load imb.: force 19.4% Step Time Lambda 12067500 241350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23792e+03 1.24250e+04 4.46637e+01 7.95981e+01 -9.11921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51728e+04 -1.53751e+04 -1.25953e+05 3.17423e+04 -9.42105e+04 Temperature Pressure (bar) Constr. rmsd 3.03631e+02 -3.78198e+01 2.12630e-04 DD step 12067999 load imb.: force 16.9% Step Time Lambda 12068000 241360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10524e+03 1.23036e+04 2.52192e+01 4.27006e+01 -9.12259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45133e+04 -1.51287e+04 -1.25391e+05 3.12412e+04 -9.41500e+04 Temperature Pressure (bar) Constr. rmsd 2.98838e+02 -4.59797e+01 1.92570e-04 DD step 12068499 load imb.: force 19.8% Step Time Lambda 12068500 241370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09666e+03 1.24478e+04 3.95135e+01 6.38904e+01 -9.16660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47508e+04 -1.53112e+04 -1.26080e+05 3.09970e+04 -9.50832e+04 Temperature Pressure (bar) Constr. rmsd 2.96501e+02 9.10412e+00 1.91188e-04 DD step 12068999 load imb.: force 16.9% Step Time Lambda 12069000 241380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15895e+03 1.22690e+04 1.90080e+01 5.65162e+01 -9.09922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47570e+04 -1.52908e+04 -1.25536e+05 3.13194e+04 -9.42171e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 5.81441e+01 1.85695e-04 DD step 12069499 load imb.: force 23.1% Step Time Lambda 12069500 241390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05813e+03 1.22975e+04 2.96045e+01 5.61289e+01 -9.05854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48590e+04 -1.52804e+04 -1.25284e+05 3.15607e+04 -9.37228e+04 Temperature Pressure (bar) Constr. rmsd 3.01893e+02 4.67966e+01 1.96698e-04 DD step 12069999 load imb.: force 21.7% Step Time Lambda 12070000 241400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09873e+03 1.24418e+04 2.45045e+01 6.86310e+01 -9.13002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56653e+04 -1.54068e+04 -1.26739e+05 3.07894e+04 -9.59492e+04 Temperature Pressure (bar) Constr. rmsd 2.94515e+02 -7.75342e+01 1.90224e-04 DD step 12070499 load imb.: force 18.3% Step Time Lambda 12070500 241410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04850e+03 1.22022e+04 3.01105e+01 6.99999e+01 -9.02166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52468e+04 -1.53052e+04 -1.25418e+05 3.15470e+04 -9.38709e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 3.05762e+01 1.97425e-04 DD step 12070999 load imb.: force 18.6% Step Time Lambda 12071000 241420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03645e+03 1.19758e+04 3.42761e+01 9.23588e+01 -8.99650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51249e+04 -1.52298e+04 -1.25181e+05 3.16977e+04 -9.34831e+04 Temperature Pressure (bar) Constr. rmsd 3.03204e+02 -2.05067e+01 1.93868e-04 DD step 12071499 load imb.: force 22.6% Step Time Lambda 12071500 241430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97217e+03 1.24271e+04 2.64542e+01 6.72258e+01 -9.05090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56804e+04 -1.53869e+04 -1.26083e+05 3.16597e+04 -9.44236e+04 Temperature Pressure (bar) Constr. rmsd 3.02841e+02 6.25306e+01 1.98770e-04 DD step 12071999 load imb.: force 19.4% Step Time Lambda 12072000 241440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19716e+03 1.19178e+04 2.99553e+01 6.71613e+01 -9.16294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40275e+04 -1.52085e+04 -1.25653e+05 3.12481e+04 -9.44053e+04 Temperature Pressure (bar) Constr. rmsd 2.98903e+02 4.03205e+01 1.96447e-04 DD step 12072499 load imb.: force 18.7% Step Time Lambda 12072500 241450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21900e+03 1.21465e+04 4.77000e+01 7.79027e+01 -9.06180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51582e+04 -1.53567e+04 -1.25642e+05 3.14482e+04 -9.41937e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 -1.71205e+01 1.86512e-04 DD step 12072999 load imb.: force 19.1% Step Time Lambda 12073000 241460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06014e+03 1.23287e+04 2.27698e+01 5.52584e+01 -9.16042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50171e+04 -1.53039e+04 -1.26458e+05 3.16017e+04 -9.48566e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 5.18735e+01 2.01109e-04 DD step 12073499 load imb.: force 22.0% Step Time Lambda 12073500 241470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94234e+03 1.23717e+04 2.16162e+01 7.18427e+01 -9.16617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50989e+04 -1.53320e+04 -1.26685e+05 3.10269e+04 -9.56581e+04 Temperature Pressure (bar) Constr. rmsd 2.96788e+02 -1.08619e+02 1.90489e-04 DD step 12073999 load imb.: force 17.8% Step Time Lambda 12074000 241480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02699e+03 1.25580e+04 2.43904e+01 6.99461e+01 -9.06780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52556e+04 -1.55214e+04 -1.25776e+05 3.16067e+04 -9.41689e+04 Temperature Pressure (bar) Constr. rmsd 3.02333e+02 -1.83562e+01 1.95308e-04 DD step 12074499 load imb.: force 20.2% Step Time Lambda 12074500 241490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93280e+03 1.24986e+04 1.90035e+01 4.44384e+01 -9.08578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52767e+04 -1.53019e+04 -1.25942e+05 3.12780e+04 -9.46636e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 -3.18654e+00 2.03435e-04 DD step 12074999 load imb.: force 17.6% Step Time Lambda 12075000 241500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33377e+03 1.21811e+04 2.80121e+01 6.39992e+01 -9.09541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51763e+04 -1.52593e+04 -1.25783e+05 3.15782e+04 -9.42046e+04 Temperature Pressure (bar) Constr. rmsd 3.02061e+02 1.71556e+01 2.04025e-04 DD step 12075499 load imb.: force 19.8% Step Time Lambda 12075500 241510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12463e+03 1.22520e+04 2.28109e+01 5.81828e+01 -9.02128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54168e+04 -1.53368e+04 -1.25509e+05 3.14884e+04 -9.40203e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 9.03902e+01 1.95899e-04 DD step 12075999 load imb.: force 21.1% Step Time Lambda 12076000 241520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11793e+03 1.23012e+04 4.96145e+01 3.51083e+01 -9.11872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47058e+04 -1.52505e+04 -1.25640e+05 3.14515e+04 -9.41882e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 1.25044e+02 2.03268e-04 DD step 12076499 load imb.: force 18.0% Step Time Lambda 12076500 241530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01356e+03 1.23770e+04 2.95728e+01 7.59316e+01 -9.10759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48098e+04 -1.52915e+04 -1.25681e+05 3.14222e+04 -9.42590e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 -1.89537e+01 2.00138e-04 DD step 12076999 load imb.: force 20.2% Step Time Lambda 12077000 241540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97271e+03 1.24048e+04 2.65997e+01 7.97434e+01 -9.12159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46460e+04 -1.52653e+04 -1.25643e+05 3.11457e+04 -9.44976e+04 Temperature Pressure (bar) Constr. rmsd 2.97924e+02 -3.73333e+01 1.97037e-04 DD step 12077499 load imb.: force 19.8% Step Time Lambda 12077500 241550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79742e+03 1.21437e+04 2.07365e+01 6.41774e+01 -9.05994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41667e+04 -1.50675e+04 -1.24808e+05 3.09716e+04 -9.38359e+04 Temperature Pressure (bar) Constr. rmsd 2.96259e+02 2.81581e+01 1.94085e-04 DD step 12077999 load imb.: force 20.2% Step Time Lambda 12078000 241560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91474e+03 1.22933e+04 3.06630e+01 5.17753e+01 -9.08058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47217e+04 -1.51570e+04 -1.25394e+05 3.14259e+04 -9.39682e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 -1.30184e+02 1.95659e-04 DD step 12078499 load imb.: force 19.3% Step Time Lambda 12078500 241570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90533e+03 1.21977e+04 2.44324e+01 5.70326e+01 -9.15175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44041e+04 -1.51640e+04 -1.25901e+05 3.09757e+04 -9.49254e+04 Temperature Pressure (bar) Constr. rmsd 2.96298e+02 -3.90063e+01 1.91986e-04 DD step 12078999 load imb.: force 21.5% Step Time Lambda 12079000 241580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05300e+03 1.22434e+04 4.03712e+01 7.61199e+01 -9.16931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53431e+04 -1.52665e+04 -1.26890e+05 3.12568e+04 -9.56331e+04 Temperature Pressure (bar) Constr. rmsd 2.98986e+02 -5.05322e+01 1.95941e-04 DD step 12079499 load imb.: force 18.4% Step Time Lambda 12079500 241590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03834e+03 1.24537e+04 2.40639e+01 6.83011e+01 -9.14126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47642e+04 -1.53593e+04 -1.25952e+05 3.10800e+04 -9.48717e+04 Temperature Pressure (bar) Constr. rmsd 2.97295e+02 5.90490e+00 1.87568e-04 DD step 12079999 load imb.: force 20.4% Step Time Lambda 12080000 241600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92882e+03 1.21329e+04 4.80452e+01 5.71251e+01 -9.13267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47197e+04 -1.52308e+04 -1.26110e+05 3.11552e+04 -9.49552e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 -5.35379e+01 1.98196e-04 DD step 12080499 load imb.: force 22.0% Step Time Lambda 12080500 241610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05324e+03 1.21790e+04 3.09588e+01 6.28397e+01 -9.10088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48511e+04 -1.52988e+04 -1.25833e+05 3.12767e+04 -9.45560e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 1.32319e+02 1.89616e-04 DD step 12080999 load imb.: force 22.7% Step Time Lambda 12081000 241620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23813e+03 1.20201e+04 1.87321e+01 5.83578e+01 -9.09202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44729e+04 -1.50447e+04 -1.25103e+05 3.12990e+04 -9.38035e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 -1.76268e+01 1.90073e-04 DD step 12081499 load imb.: force 22.0% Step Time Lambda 12081500 241630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93637e+03 1.23456e+04 3.06977e+01 6.02632e+01 -9.14491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47619e+04 -1.53722e+04 -1.26210e+05 3.14332e+04 -9.47770e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 -2.57791e+00 2.05658e-04 DD step 12081999 load imb.: force 21.7% Step Time Lambda 12082000 241640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15110e+03 1.22574e+04 4.19530e+01 7.34365e+01 -9.04686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49265e+04 -1.52763e+04 -1.25148e+05 3.14293e+04 -9.37183e+04 Temperature Pressure (bar) Constr. rmsd 3.00636e+02 -8.21554e+01 2.01180e-04 DD step 12082499 load imb.: force 21.5% Step Time Lambda 12082500 241650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20161e+03 1.24997e+04 4.36521e+01 7.80836e+01 -9.08968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56644e+04 -1.55323e+04 -1.26270e+05 3.15854e+04 -9.46851e+04 Temperature Pressure (bar) Constr. rmsd 3.02130e+02 8.15705e+00 1.91913e-04 DD step 12082999 load imb.: force 20.3% Step Time Lambda 12083000 241660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97859e+03 1.20979e+04 2.66067e+01 5.13297e+01 -9.08272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49617e+04 -1.51003e+04 -1.25735e+05 3.14390e+04 -9.42957e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 2.76458e+01 2.03395e-04 DD step 12083499 load imb.: force 22.1% Step Time Lambda 12083500 241670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33112e+03 1.20952e+04 2.85417e+01 7.31892e+01 -9.03771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50164e+04 -1.53258e+04 -1.25191e+05 3.21158e+04 -9.30754e+04 Temperature Pressure (bar) Constr. rmsd 3.07203e+02 -8.17171e+00 2.04441e-04 DD step 12083999 load imb.: force 23.0% Step Time Lambda 12084000 241680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00702e+03 1.21406e+04 3.40583e+01 4.39012e+01 -9.09105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42936e+04 -1.52450e+04 -1.25224e+05 3.10561e+04 -9.41675e+04 Temperature Pressure (bar) Constr. rmsd 2.97066e+02 -2.99167e+01 1.89466e-04 DD step 12084499 load imb.: force 16.8% Step Time Lambda 12084500 241690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09506e+03 1.23235e+04 5.16764e+01 8.87399e+01 -9.07083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50260e+04 -1.53839e+04 -1.25559e+05 3.12811e+04 -9.42781e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 -2.49379e+01 1.95726e-04 DD step 12084999 load imb.: force 17.1% Step Time Lambda 12085000 241700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12691e+03 1.22740e+04 5.84310e+01 6.91542e+01 -9.09655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49226e+04 -1.52597e+04 -1.25619e+05 3.14366e+04 -9.41828e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 3.88479e+01 1.97306e-04 DD step 12085499 load imb.: force 18.3% Step Time Lambda 12085500 241710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04602e+03 1.23436e+04 3.41692e+01 7.17023e+01 -9.02676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49670e+04 -1.52415e+04 -1.24981e+05 3.16771e+04 -9.33035e+04 Temperature Pressure (bar) Constr. rmsd 3.03007e+02 8.14950e+01 2.08553e-04 DD step 12085999 load imb.: force 19.5% Step Time Lambda 12086000 241720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16908e+03 1.24541e+04 4.66129e+01 7.61528e+01 -9.12039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48170e+04 -1.52954e+04 -1.25570e+05 3.10669e+04 -9.45034e+04 Temperature Pressure (bar) Constr. rmsd 2.97170e+02 -4.08143e+01 2.04434e-04 DD step 12086499 load imb.: force 21.8% Step Time Lambda 12086500 241730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01219e+03 1.22748e+04 4.63537e+01 7.11030e+01 -9.01778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53144e+04 -1.52973e+04 -1.25385e+05 3.14772e+04 -9.39079e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 1.59175e+01 1.98751e-04 DD step 12086999 load imb.: force 19.9% Step Time Lambda 12087000 241740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23471e+03 1.19998e+04 4.50752e+01 6.86598e+01 -9.13117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49342e+04 -1.54333e+04 -1.26331e+05 3.14613e+04 -9.48697e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 1.80282e+01 1.92409e-04 DD step 12087499 load imb.: force 21.1% Step Time Lambda 12087500 241750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02114e+03 1.22181e+04 3.03065e+01 7.39863e+01 -9.10570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51157e+04 -1.52954e+04 -1.26124e+05 3.09138e+04 -9.52106e+04 Temperature Pressure (bar) Constr. rmsd 2.95706e+02 6.24573e+01 1.93050e-04 DD step 12087999 load imb.: force 19.1% Step Time Lambda 12088000 241760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97019e+03 1.21754e+04 4.96615e+01 4.75801e+01 -9.09044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42015e+04 -1.51815e+04 -1.25045e+05 3.11795e+04 -9.38651e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 -2.92184e+01 2.01193e-04 DD step 12088499 load imb.: force 17.5% Step Time Lambda 12088500 241770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11640e+03 1.22188e+04 4.17824e+01 4.58187e+01 -9.09747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49631e+04 -1.51859e+04 -1.25701e+05 3.13269e+04 -9.43741e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 1.03353e+02 2.07298e-04 DD step 12088999 load imb.: force 17.5% Step Time Lambda 12089000 241780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98464e+03 1.22994e+04 4.32856e+01 7.80368e+01 -9.17668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46104e+04 -1.52634e+04 -1.26235e+05 3.13038e+04 -9.49314e+04 Temperature Pressure (bar) Constr. rmsd 2.99436e+02 8.40709e+00 2.01226e-04 DD step 12089499 load imb.: force 17.1% Step Time Lambda 12089500 241790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05803e+03 1.21344e+04 4.03132e+01 5.92178e+01 -9.11442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41426e+04 -1.52073e+04 -1.25202e+05 3.12508e+04 -9.39513e+04 Temperature Pressure (bar) Constr. rmsd 2.98929e+02 -2.52138e+01 2.03525e-04 DD step 12089999 load imb.: force 17.6% Step Time Lambda 12090000 241800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05020e+03 1.22075e+04 2.75347e+01 4.05498e+01 -9.11262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48228e+04 -1.53561e+04 -1.25979e+05 3.14221e+04 -9.45572e+04 Temperature Pressure (bar) Constr. rmsd 3.00568e+02 -5.49282e+01 1.99376e-04 DD step 12090499 load imb.: force 19.6% Step Time Lambda 12090500 241810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02932e+03 1.22164e+04 2.36031e+01 5.25125e+01 -9.07382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45422e+04 -1.52927e+04 -1.25251e+05 3.16134e+04 -9.36378e+04 Temperature Pressure (bar) Constr. rmsd 3.02397e+02 -6.75401e+00 1.86316e-04 DD step 12090999 load imb.: force 18.1% Step Time Lambda 12091000 241820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91617e+03 1.22778e+04 3.23711e+01 7.49441e+01 -9.09607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47082e+04 -1.51971e+04 -1.25565e+05 3.10904e+04 -9.44744e+04 Temperature Pressure (bar) Constr. rmsd 2.97395e+02 -2.92714e+01 1.94165e-04 DD step 12091499 load imb.: force 17.7% Step Time Lambda 12091500 241830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13500e+03 1.23559e+04 5.07036e+01 4.84035e+01 -9.15264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43417e+04 -1.54294e+04 -1.25707e+05 3.15061e+04 -9.42014e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 -8.43629e+01 1.97797e-04 DD step 12091999 load imb.: force 21.8% Step Time Lambda 12092000 241840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09586e+03 1.24445e+04 4.28612e+01 8.66552e+01 -9.13994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50239e+04 -1.52429e+04 -1.25996e+05 3.14581e+04 -9.45382e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 -1.18251e+01 2.07310e-04 DD step 12092499 load imb.: force 20.6% Step Time Lambda 12092500 241850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97931e+03 1.22970e+04 4.35129e+01 6.98853e+01 -9.10417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43114e+04 -1.52174e+04 -1.25181e+05 3.13715e+04 -9.38093e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 -1.39014e+01 2.09939e-04 DD step 12092999 load imb.: force 20.2% Step Time Lambda 12093000 241860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00427e+03 1.21922e+04 4.38462e+01 6.11028e+01 -9.04338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49531e+04 -1.52207e+04 -1.25306e+05 3.11136e+04 -9.41926e+04 Temperature Pressure (bar) Constr. rmsd 2.97617e+02 -3.14781e+01 1.97206e-04 DD step 12093499 load imb.: force 18.1% Step Time Lambda 12093500 241870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05626e+03 1.23081e+04 4.56198e+01 5.44585e+01 -9.07431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46514e+04 -1.52888e+04 -1.25219e+05 3.16241e+04 -9.35948e+04 Temperature Pressure (bar) Constr. rmsd 3.02500e+02 2.58687e+01 1.99483e-04 DD step 12093999 load imb.: force 21.0% Step Time Lambda 12094000 241880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01041e+03 1.24861e+04 2.47409e+01 6.37594e+01 -9.08288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50367e+04 -1.53487e+04 -1.25629e+05 3.10286e+04 -9.46007e+04 Temperature Pressure (bar) Constr. rmsd 2.96804e+02 -3.59440e+01 1.81859e-04 DD step 12094499 load imb.: force 19.3% Step Time Lambda 12094500 241890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11640e+03 1.21720e+04 1.97797e+01 4.82624e+01 -9.09852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51613e+04 -1.51828e+04 -1.25973e+05 3.15066e+04 -9.44664e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 6.08014e+01 1.94835e-04 DD step 12094999 load imb.: force 21.0% Step Time Lambda 12095000 241900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11652e+03 1.23314e+04 2.30626e+01 5.75396e+01 -9.02386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45956e+04 -1.52033e+04 -1.24509e+05 3.16395e+04 -9.28695e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 -5.33821e+01 1.91356e-04 DD step 12095499 load imb.: force 17.4% Step Time Lambda 12095500 241910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12483e+03 1.21436e+04 4.77228e+01 5.71044e+01 -9.07802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46790e+04 -1.51374e+04 -1.25223e+05 3.07582e+04 -9.44652e+04 Temperature Pressure (bar) Constr. rmsd 2.94217e+02 1.14594e+01 1.89664e-04 DD step 12095999 load imb.: force 19.1% Step Time Lambda 12096000 241920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07748e+03 1.22081e+04 3.37231e+01 4.33398e+01 -9.09370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45228e+04 -1.52965e+04 -1.25394e+05 3.15566e+04 -9.38372e+04 Temperature Pressure (bar) Constr. rmsd 3.01854e+02 -3.41645e+01 1.93382e-04 DD step 12096499 load imb.: force 20.8% Step Time Lambda 12096500 241930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96005e+03 1.24132e+04 3.04289e+01 6.21805e+01 -9.06361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46881e+04 -1.53139e+04 -1.25172e+05 3.13787e+04 -9.37935e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 6.43064e+01 1.95616e-04 DD step 12096999 load imb.: force 18.2% Step Time Lambda 12097000 241940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96937e+03 1.24020e+04 2.59117e+01 6.69022e+01 -9.10489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51957e+04 -1.54343e+04 -1.26215e+05 3.18549e+04 -9.43598e+04 Temperature Pressure (bar) Constr. rmsd 3.04708e+02 3.07111e+00 1.99786e-04 DD step 12097499 load imb.: force 19.9% Step Time Lambda 12097500 241950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22003e+03 1.23604e+04 2.39689e+01 6.39201e+01 -9.01509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49226e+04 -1.53994e+04 -1.24805e+05 3.12368e+04 -9.35677e+04 Temperature Pressure (bar) Constr. rmsd 2.98796e+02 3.94455e+01 1.99307e-04 DD step 12097999 load imb.: force 19.3% Step Time Lambda 12098000 241960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90486e+03 1.25590e+04 4.17248e+01 6.36020e+01 -9.10417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52361e+04 -1.53135e+04 -1.26022e+05 3.12471e+04 -9.47752e+04 Temperature Pressure (bar) Constr. rmsd 2.98893e+02 -3.87215e+01 1.94359e-04 DD step 12098499 load imb.: force 17.6% Step Time Lambda 12098500 241970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99503e+03 1.24625e+04 3.10683e+01 5.83349e+01 -9.01520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54025e+04 -1.53262e+04 -1.25334e+05 3.09737e+04 -9.43600e+04 Temperature Pressure (bar) Constr. rmsd 2.96279e+02 -5.22582e-01 2.02519e-04 DD step 12098999 load imb.: force 21.9% Step Time Lambda 12099000 241980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87146e+03 1.22042e+04 3.42327e+01 6.52911e+01 -9.09312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51290e+04 -1.52261e+04 -1.26111e+05 3.16733e+04 -9.44379e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 7.13235e+01 1.99297e-04 DD step 12099499 load imb.: force 16.9% Step Time Lambda 12099500 241990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99853e+03 1.22979e+04 4.84286e+01 6.12425e+01 -9.05666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53291e+04 -1.52675e+04 -1.25757e+05 3.15166e+04 -9.42405e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 6.43190e+01 1.99559e-04 DD step 12099999 load imb.: force 18.5% Step Time Lambda 12100000 242000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91391e+03 1.23173e+04 3.19611e+01 4.57514e+01 -9.06185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44379e+04 -1.53343e+04 -1.25082e+05 3.12214e+04 -9.38603e+04 Temperature Pressure (bar) Constr. rmsd 2.98648e+02 -4.64270e+01 1.91503e-04 DD step 12100499 load imb.: force 20.7% Step Time Lambda 12100500 242010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22243e+03 1.22432e+04 4.29869e+01 5.32601e+01 -9.13051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46894e+04 -1.53656e+04 -1.25798e+05 3.17152e+04 -9.40830e+04 Temperature Pressure (bar) Constr. rmsd 3.03372e+02 8.77846e-01 2.01684e-04 DD step 12100999 load imb.: force 18.2% Step Time Lambda 12101000 242020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11221e+03 1.24446e+04 4.50851e+01 4.62640e+01 -9.10170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44601e+04 -1.53720e+04 -1.25201e+05 3.15355e+04 -9.36654e+04 Temperature Pressure (bar) Constr. rmsd 3.01652e+02 -2.36051e+01 2.00527e-04 DD step 12101499 load imb.: force 18.0% Step Time Lambda 12101500 242030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89118e+03 1.24788e+04 3.84396e+01 4.54679e+01 -9.08474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51002e+04 -1.52555e+04 -1.25749e+05 3.09737e+04 -9.47755e+04 Temperature Pressure (bar) Constr. rmsd 2.96279e+02 1.89274e+01 1.92857e-04 DD step 12101999 load imb.: force 18.1% Step Time Lambda 12102000 242040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07501e+03 1.22173e+04 2.45817e+01 7.28698e+01 -9.07213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52572e+04 -1.52284e+04 -1.25817e+05 3.11974e+04 -9.46198e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 1.76290e+00 1.95856e-04 DD step 12102499 load imb.: force 22.4% Step Time Lambda 12102500 242050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04915e+03 1.22959e+04 4.05186e+01 5.78128e+01 -9.06976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46123e+04 -1.53704e+04 -1.25237e+05 3.13958e+04 -9.38411e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 -2.80332e+01 1.91636e-04 DD step 12102999 load imb.: force 20.2% Step Time Lambda 12103000 242060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00360e+03 1.22481e+04 2.99074e+01 5.04432e+01 -9.10740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46566e+04 -1.52889e+04 -1.25688e+05 3.12533e+04 -9.44342e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 1.44899e+02 1.98822e-04 DD step 12103499 load imb.: force 20.1% Step Time Lambda 12103500 242070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05012e+03 1.22874e+04 2.52385e+01 5.88580e+01 -9.09948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48844e+04 -1.52859e+04 -1.25744e+05 3.15444e+04 -9.41992e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 -1.09164e+01 2.00795e-04 DD step 12103999 load imb.: force 19.1% Step Time Lambda 12104000 242080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06465e+03 1.22485e+04 3.81846e+01 5.23239e+01 -9.15133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46722e+04 -1.52682e+04 -1.26050e+05 3.13907e+04 -9.46593e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 -8.96716e+01 2.03877e-04 DD step 12104499 load imb.: force 19.3% Step Time Lambda 12104500 242090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08323e+03 1.21502e+04 3.73665e+01 5.87408e+01 -9.11745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46345e+04 -1.52191e+04 -1.25699e+05 3.16078e+04 -9.40909e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 4.12867e+00 1.96965e-04 DD step 12104999 load imb.: force 19.0% Step Time Lambda 12105000 242100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97009e+03 1.22493e+04 3.22851e+01 5.30701e+01 -9.10024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50992e+04 -1.52143e+04 -1.26011e+05 3.10595e+04 -9.49516e+04 Temperature Pressure (bar) Constr. rmsd 2.97099e+02 -2.46572e+01 1.88053e-04 DD step 12105499 load imb.: force 20.0% Step Time Lambda 12105500 242110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16022e+03 1.20152e+04 2.28564e+01 5.14524e+01 -9.09455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44861e+04 -1.50829e+04 -1.25265e+05 3.16466e+04 -9.36181e+04 Temperature Pressure (bar) Constr. rmsd 3.02715e+02 4.19311e+01 1.99778e-04 DD step 12105999 load imb.: force 19.2% Step Time Lambda 12106000 242120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12682e+03 1.23295e+04 2.86806e+01 4.30972e+01 -9.10645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50053e+04 -1.52293e+04 -1.25771e+05 3.21412e+04 -9.36298e+04 Temperature Pressure (bar) Constr. rmsd 3.07447e+02 6.47422e+00 2.00707e-04 DD step 12106499 load imb.: force 19.8% Step Time Lambda 12106500 242130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02866e+03 1.21581e+04 2.60447e+01 7.09737e+01 -9.05500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47706e+04 -1.51952e+04 -1.25232e+05 3.15387e+04 -9.36933e+04 Temperature Pressure (bar) Constr. rmsd 3.01683e+02 -2.55084e+01 1.97563e-04 DD step 12106999 load imb.: force 22.1% Step Time Lambda 12107000 242140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97530e+03 1.22039e+04 4.39104e+01 6.45715e+01 -9.08638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50324e+04 -1.51691e+04 -1.25778e+05 3.18477e+04 -9.39301e+04 Temperature Pressure (bar) Constr. rmsd 3.04639e+02 -3.17791e+01 2.02545e-04 DD step 12107499 load imb.: force 22.1% Step Time Lambda 12107500 242150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13475e+03 1.24197e+04 4.05526e+01 8.41808e+01 -9.03675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54055e+04 -1.53815e+04 -1.25475e+05 3.15487e+04 -9.39266e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 1.59628e+00 1.99418e-04 DD step 12107999 load imb.: force 18.9% Step Time Lambda 12108000 242160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14242e+03 1.23036e+04 3.47272e+01 7.06159e+01 -9.07440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59392e+04 -1.54219e+04 -1.26554e+05 3.12902e+04 -9.52635e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 8.55611e+01 1.82799e-04 DD step 12108499 load imb.: force 21.1% Step Time Lambda 12108500 242170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03984e+03 1.21748e+04 3.28710e+01 4.81262e+01 -9.13480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45001e+04 -1.52509e+04 -1.25803e+05 3.10964e+04 -9.47069e+04 Temperature Pressure (bar) Constr. rmsd 2.97452e+02 -1.18871e+00 1.93124e-04 DD step 12108999 load imb.: force 20.8% Step Time Lambda 12109000 242180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94439e+03 1.22023e+04 3.46987e+01 7.08747e+01 -9.06342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55168e+04 -1.53429e+04 -1.26242e+05 3.08497e+04 -9.53920e+04 Temperature Pressure (bar) Constr. rmsd 2.95092e+02 2.31376e+01 1.89268e-04 DD step 12109499 load imb.: force 18.9% Step Time Lambda 12109500 242190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14600e+03 1.22285e+04 3.58827e+01 6.25566e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46589e+04 -1.52676e+04 -1.25707e+05 3.13730e+04 -9.43342e+04 Temperature Pressure (bar) Constr. rmsd 3.00098e+02 -7.12815e+00 1.85550e-04 DD step 12109999 load imb.: force 17.9% Step Time Lambda 12110000 242200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97608e+03 1.23237e+04 3.61681e+01 7.76122e+01 -9.15746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47959e+04 -1.52659e+04 -1.26223e+05 3.16111e+04 -9.46118e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 -7.76882e+01 1.96536e-04 DD step 12110499 load imb.: force 20.8% Step Time Lambda 12110500 242210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90213e+03 1.23994e+04 2.59926e+01 7.08031e+01 -9.05380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54720e+04 -1.52595e+04 -1.25871e+05 3.13029e+04 -9.45683e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 7.03569e+01 1.89212e-04 DD step 12110999 load imb.: force 20.1% Step Time Lambda 12111000 242220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98779e+03 1.21864e+04 2.26295e+01 4.81725e+01 -9.08784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46148e+04 -1.50385e+04 -1.25287e+05 3.06948e+04 -9.45918e+04 Temperature Pressure (bar) Constr. rmsd 2.93611e+02 -5.36625e+00 1.87936e-04 DD step 12111499 load imb.: force 22.3% Step Time Lambda 12111500 242230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13002e+03 1.22867e+04 2.97033e+01 6.78135e+01 -9.10381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51277e+04 -1.52994e+04 -1.25951e+05 3.13980e+04 -9.45530e+04 Temperature Pressure (bar) Constr. rmsd 3.00337e+02 4.21037e+00 1.89102e-04 DD step 12111999 load imb.: force 21.7% Step Time Lambda 12112000 242240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91625e+03 1.22725e+04 1.91893e+01 6.50399e+01 -9.06923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41201e+04 -1.51657e+04 -1.24705e+05 3.11479e+04 -9.35571e+04 Temperature Pressure (bar) Constr. rmsd 2.97945e+02 -7.08912e+01 2.02799e-04 DD step 12112499 load imb.: force 19.6% Step Time Lambda 12112500 242250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88553e+03 1.21689e+04 1.89083e+01 5.22143e+01 -9.07534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48521e+04 -1.51369e+04 -1.25617e+05 3.20460e+04 -9.35709e+04 Temperature Pressure (bar) Constr. rmsd 3.06535e+02 1.56463e+02 1.91326e-04 DD step 12112999 load imb.: force 18.0% Step Time Lambda 12113000 242260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02550e+03 1.21074e+04 4.73573e+01 4.36425e+01 -9.06625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45063e+04 -1.51480e+04 -1.25093e+05 3.14949e+04 -9.35980e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 -1.18361e+01 1.88717e-04 DD step 12113499 load imb.: force 17.7% Step Time Lambda 12113500 242270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96488e+03 1.21065e+04 3.87249e+01 7.85320e+01 -9.04802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46867e+04 -1.53136e+04 -1.25292e+05 3.13859e+04 -9.39060e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 5.49335e+01 1.89322e-04 DD step 12113999 load imb.: force 20.7% Step Time Lambda 12114000 242280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13778e+03 1.20387e+04 4.24841e+01 6.08707e+01 -9.09502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46207e+04 -1.53211e+04 -1.25612e+05 3.12428e+04 -9.43694e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 -1.93659e+01 1.96632e-04 DD step 12114499 load imb.: force 25.7% Step Time Lambda 12114500 242290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89754e+03 1.24150e+04 4.35858e+01 6.16461e+01 -8.99785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56806e+04 -1.53869e+04 -1.25628e+05 3.16526e+04 -9.39756e+04 Temperature Pressure (bar) Constr. rmsd 3.02772e+02 2.48535e+01 1.96020e-04 DD step 12114999 load imb.: force 21.1% Step Time Lambda 12115000 242300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18079e+03 1.23690e+04 3.58647e+01 6.95750e+01 -9.08378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51235e+04 -1.54138e+04 -1.25720e+05 3.10858e+04 -9.46340e+04 Temperature Pressure (bar) Constr. rmsd 2.97351e+02 -2.16840e+01 1.92565e-04 DD step 12115499 load imb.: force 18.6% Step Time Lambda 12115500 242310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10647e+03 1.22193e+04 3.94479e+01 7.79047e+01 -9.08368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43744e+04 -1.52459e+04 -1.25014e+05 3.17900e+04 -9.32239e+04 Temperature Pressure (bar) Constr. rmsd 3.04087e+02 -1.69611e+01 1.90846e-04 DD step 12115999 load imb.: force 23.4% Step Time Lambda 12116000 242320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89379e+03 1.20984e+04 4.34149e+01 6.08320e+01 -9.12000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42776e+04 -1.50959e+04 -1.25477e+05 3.10662e+04 -9.44108e+04 Temperature Pressure (bar) Constr. rmsd 2.97163e+02 -3.07629e+01 1.97407e-04 DD step 12116499 load imb.: force 19.3% Step Time Lambda 12116500 242330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14648e+03 1.22888e+04 5.11404e+01 4.38431e+01 -9.15968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42285e+04 -1.52620e+04 -1.25557e+05 3.12927e+04 -9.42643e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 -5.83586e+00 1.93725e-04 DD step 12116999 load imb.: force 21.7% Step Time Lambda 12117000 242340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22437e+03 1.22164e+04 3.43843e+01 6.57344e+01 -9.14061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44839e+04 -1.52946e+04 -1.25644e+05 3.16754e+04 -9.39682e+04 Temperature Pressure (bar) Constr. rmsd 3.02991e+02 -1.15436e+02 2.11748e-04 DD step 12117499 load imb.: force 18.9% Step Time Lambda 12117500 242350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07301e+03 1.23725e+04 3.27704e+01 4.73452e+01 -9.10370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48208e+04 -1.52587e+04 -1.25591e+05 3.14353e+04 -9.41556e+04 Temperature Pressure (bar) Constr. rmsd 3.00694e+02 -2.41147e+01 1.97638e-04 DD step 12117999 load imb.: force 22.1% Step Time Lambda 12118000 242360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14386e+03 1.24210e+04 2.72254e+01 5.71343e+01 -9.14079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52922e+04 -1.54152e+04 -1.26466e+05 3.13901e+04 -9.50760e+04 Temperature Pressure (bar) Constr. rmsd 3.00261e+02 6.33604e+00 2.00603e-04 DD step 12118499 load imb.: force 19.6% Step Time Lambda 12118500 242370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09183e+03 1.22766e+04 4.01865e+01 7.62359e+01 -9.13596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51944e+04 -1.53456e+04 -1.26415e+05 3.15962e+04 -9.48186e+04 Temperature Pressure (bar) Constr. rmsd 3.02233e+02 9.48455e+00 1.97637e-04 DD step 12118999 load imb.: force 19.9% Step Time Lambda 12119000 242380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00134e+03 1.23617e+04 3.54619e+01 5.86236e+01 -9.13216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47372e+04 -1.53666e+04 -1.25968e+05 3.17936e+04 -9.41746e+04 Temperature Pressure (bar) Constr. rmsd 3.04121e+02 -3.26374e+01 1.93306e-04 DD step 12119499 load imb.: force 21.6% Step Time Lambda 12119500 242390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01701e+03 1.23761e+04 3.75985e+01 8.15192e+01 -9.02689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51069e+04 -1.54385e+04 -1.25302e+05 3.10491e+04 -9.42529e+04 Temperature Pressure (bar) Constr. rmsd 2.97000e+02 6.92639e+01 2.00011e-04 DD step 12119999 load imb.: force 23.7% Step Time Lambda 12120000 242400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04971e+03 1.22267e+04 2.85065e+01 6.24909e+01 -9.12845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45139e+04 -1.52805e+04 -1.25711e+05 3.15517e+04 -9.41597e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 -5.22778e+01 1.97522e-04 DD step 12120499 load imb.: force 19.6% Step Time Lambda 12120500 242410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98946e+03 1.23367e+04 3.14740e+01 8.37239e+01 -9.06745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48905e+04 -1.51368e+04 -1.25260e+05 3.15378e+04 -9.37227e+04 Temperature Pressure (bar) Constr. rmsd 3.01674e+02 5.81119e+01 1.95917e-04 DD step 12120999 load imb.: force 20.6% Step Time Lambda 12121000 242420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22506e+03 1.22202e+04 3.42941e+01 5.91109e+01 -9.12158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45804e+04 -1.53041e+04 -1.25562e+05 3.18324e+04 -9.37291e+04 Temperature Pressure (bar) Constr. rmsd 3.04493e+02 1.01510e+01 1.96880e-04 DD step 12121499 load imb.: force 19.7% Step Time Lambda 12121500 242430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13928e+03 1.24275e+04 2.90054e+01 7.83424e+01 -9.08907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50544e+04 -1.54528e+04 -1.25724e+05 3.11049e+04 -9.46188e+04 Temperature Pressure (bar) Constr. rmsd 2.97533e+02 2.89562e+01 1.80840e-04 DD step 12121999 load imb.: force 20.0% Step Time Lambda 12122000 242440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05361e+03 1.21726e+04 5.18101e+01 6.13132e+01 -9.08773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48565e+04 -1.52254e+04 -1.25620e+05 3.13146e+04 -9.43053e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 -2.75809e+01 1.99901e-04 DD step 12122499 load imb.: force 21.5% Step Time Lambda 12122500 242450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08592e+03 1.23808e+04 3.16534e+01 7.06195e+01 -9.11898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46556e+04 -1.54317e+04 -1.25708e+05 3.11269e+04 -9.45812e+04 Temperature Pressure (bar) Constr. rmsd 2.97744e+02 -1.16487e+02 1.97469e-04 DD step 12122999 load imb.: force 20.0% Step Time Lambda 12123000 242460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00817e+03 1.22359e+04 4.03134e+01 6.44744e+01 -9.08967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49247e+04 -1.52986e+04 -1.25771e+05 3.15810e+04 -9.41902e+04 Temperature Pressure (bar) Constr. rmsd 3.02087e+02 -2.00684e+01 1.99102e-04 DD step 12123499 load imb.: force 19.5% Step Time Lambda 12123500 242470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17871e+03 1.22629e+04 2.35774e+01 6.80102e+01 -9.08456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52246e+04 -1.53962e+04 -1.25933e+05 3.13134e+04 -9.46197e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 -6.34772e-01 1.92418e-04 DD step 12123999 load imb.: force 15.9% Step Time Lambda 12124000 242480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79553e+03 1.21602e+04 2.89897e+01 6.86686e+01 -9.08997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47259e+04 -1.52035e+04 -1.25776e+05 3.12459e+04 -9.45297e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 3.95679e+01 1.91826e-04 DD step 12124499 load imb.: force 19.2% Step Time Lambda 12124500 242490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12317e+03 1.19853e+04 2.68616e+01 6.32764e+01 -9.17524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38933e+04 -1.51262e+04 -1.25573e+05 3.13623e+04 -9.42110e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 9.28727e+01 1.93515e-04 DD step 12124999 load imb.: force 18.2% Step Time Lambda 12125000 242500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05683e+03 1.21237e+04 3.26309e+01 5.01351e+01 -9.16145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42174e+04 -1.51124e+04 -1.25681e+05 3.13369e+04 -9.43442e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 -1.86557e+01 1.99834e-04 DD step 12125499 load imb.: force 17.0% Step Time Lambda 12125500 242510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99305e+03 1.22048e+04 2.98609e+01 7.68121e+01 -9.10333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51214e+04 -1.52478e+04 -1.26098e+05 3.16239e+04 -9.44742e+04 Temperature Pressure (bar) Constr. rmsd 3.02498e+02 4.22482e+01 1.97093e-04 DD step 12125999 load imb.: force 19.2% Step Time Lambda 12126000 242520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11285e+03 1.22350e+04 3.59400e+01 7.64466e+01 -9.05147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48645e+04 -1.52484e+04 -1.25167e+05 3.14366e+04 -9.37307e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 4.38155e+00 1.92256e-04 DD step 12126499 load imb.: force 20.4% Step Time Lambda 12126500 242530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15124e+03 1.23338e+04 2.61122e+01 5.44523e+01 -9.10452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49715e+04 -1.53095e+04 -1.25761e+05 3.11348e+04 -9.46258e+04 Temperature Pressure (bar) Constr. rmsd 2.97819e+02 -7.24002e+01 1.99046e-04 DD step 12126999 load imb.: force 20.6% Step Time Lambda 12127000 242540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16037e+03 1.22860e+04 3.63461e+01 5.48903e+01 -9.12260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48542e+04 -1.53084e+04 -1.25851e+05 3.07588e+04 -9.50924e+04 Temperature Pressure (bar) Constr. rmsd 2.94223e+02 3.26729e+01 1.86546e-04 DD step 12127499 load imb.: force 17.8% Step Time Lambda 12127500 242550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05303e+03 1.21420e+04 4.40049e+01 4.69567e+01 -9.11810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46034e+04 -1.52321e+04 -1.25730e+05 3.14994e+04 -9.42310e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 -1.05978e+01 1.92830e-04 DD step 12127999 load imb.: force 19.6% Step Time Lambda 12128000 242560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12418e+03 1.22383e+04 5.05553e+01 6.35697e+01 -9.09679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48704e+04 -1.52747e+04 -1.25636e+05 3.15023e+04 -9.41341e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 3.57470e+01 1.96153e-04 DD step 12128499 load imb.: force 19.3% Step Time Lambda 12128500 242570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03342e+03 1.22975e+04 3.92885e+01 6.85115e+01 -9.12159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49689e+04 -1.52534e+04 -1.25999e+05 3.17922e+04 -9.42072e+04 Temperature Pressure (bar) Constr. rmsd 3.04108e+02 6.18336e+01 1.92396e-04 DD step 12128999 load imb.: force 21.2% Step Time Lambda 12129000 242580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97481e+03 1.23459e+04 2.53237e+01 4.71160e+01 -9.05965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45894e+04 -1.51887e+04 -1.24981e+05 3.11863e+04 -9.37951e+04 Temperature Pressure (bar) Constr. rmsd 2.98312e+02 -2.26029e+01 1.91003e-04 DD step 12129499 load imb.: force 17.5% Step Time Lambda 12129500 242590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10685e+03 1.21428e+04 2.72491e+01 7.37316e+01 -9.09482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48719e+04 -1.51514e+04 -1.25621e+05 3.21233e+04 -9.34975e+04 Temperature Pressure (bar) Constr. rmsd 3.07275e+02 7.49472e+01 1.92017e-04 DD step 12129999 load imb.: force 19.2% Step Time Lambda 12130000 242600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20249e+03 1.20213e+04 1.82256e+01 5.83978e+01 -9.05991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50643e+04 -1.53005e+04 -1.25664e+05 3.13704e+04 -9.42932e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 9.33150e+01 1.98329e-04 DD step 12130499 load imb.: force 18.2% Step Time Lambda 12130500 242610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94175e+03 1.24698e+04 2.09466e+01 5.95698e+01 -9.09124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55539e+04 -1.54528e+04 -1.26427e+05 3.10355e+04 -9.53914e+04 Temperature Pressure (bar) Constr. rmsd 2.96870e+02 -6.32683e+01 1.97636e-04 DD step 12130999 load imb.: force 20.1% Step Time Lambda 12131000 242620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03374e+03 1.21722e+04 3.13115e+01 5.01556e+01 -9.11404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46871e+04 -1.53589e+04 -1.25899e+05 3.11330e+04 -9.47661e+04 Temperature Pressure (bar) Constr. rmsd 2.97802e+02 -2.07446e+01 1.96292e-04 DD step 12131499 load imb.: force 17.7% Step Time Lambda 12131500 242630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92011e+03 1.19670e+04 4.85806e+01 5.76054e+01 -9.17638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47037e+04 -1.51108e+04 -1.26585e+05 3.11840e+04 -9.54009e+04 Temperature Pressure (bar) Constr. rmsd 2.98290e+02 1.65747e+01 1.87726e-04 DD step 12131999 load imb.: force 18.4% Step Time Lambda 12132000 242640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06782e+03 1.20306e+04 3.58027e+01 5.51923e+01 -9.12238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48769e+04 -1.51024e+04 -1.26014e+05 3.14015e+04 -9.46122e+04 Temperature Pressure (bar) Constr. rmsd 3.00371e+02 9.57550e-01 1.90546e-04 DD step 12132499 load imb.: force 17.8% Step Time Lambda 12132500 242650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92903e+03 1.22569e+04 5.57361e+01 6.29086e+01 -9.13625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48156e+04 -1.52003e+04 -1.26074e+05 3.07610e+04 -9.53128e+04 Temperature Pressure (bar) Constr. rmsd 2.94244e+02 1.34149e+01 1.91511e-04 DD step 12132999 load imb.: force 23.7% Step Time Lambda 12133000 242660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08627e+03 1.23507e+04 3.48801e+01 7.78829e+01 -9.09499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47683e+04 -1.54077e+04 -1.25576e+05 3.15104e+04 -9.40657e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 -5.55986e+00 1.92246e-04 DD step 12133499 load imb.: force 19.0% Step Time Lambda 12133500 242670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06202e+03 1.19316e+04 2.56645e+01 8.02969e+01 -9.14346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44106e+04 -1.52650e+04 -1.26011e+05 3.07943e+04 -9.52162e+04 Temperature Pressure (bar) Constr. rmsd 2.94563e+02 -5.03971e+01 1.86361e-04 DD step 12133999 load imb.: force 20.1% Step Time Lambda 12134000 242680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09460e+03 1.23110e+04 5.80851e+01 6.10297e+01 -9.06967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50613e+04 -1.51937e+04 -1.25427e+05 3.14463e+04 -9.39808e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 6.26498e+01 2.00408e-04 DD step 12134499 load imb.: force 17.6% Step Time Lambda 12134500 242690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06607e+03 1.23145e+04 2.60700e+01 6.58823e+01 -9.11810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52036e+04 -1.53287e+04 -1.26241e+05 3.09990e+04 -9.52418e+04 Temperature Pressure (bar) Constr. rmsd 2.96520e+02 6.41157e+00 1.96783e-04 DD step 12134999 load imb.: force 18.6% Step Time Lambda 12135000 242700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04594e+03 1.22727e+04 4.45918e+01 6.68700e+01 -9.10251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48819e+04 -1.52136e+04 -1.25690e+05 3.10876e+04 -9.46028e+04 Temperature Pressure (bar) Constr. rmsd 2.97368e+02 1.31170e+01 1.93909e-04 DD step 12135499 load imb.: force 18.8% Step Time Lambda 12135500 242710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04034e+03 1.20762e+04 2.70768e+01 4.77374e+01 -9.17602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45155e+04 -1.52647e+04 -1.26349e+05 3.09782e+04 -9.53709e+04 Temperature Pressure (bar) Constr. rmsd 2.96322e+02 -6.32325e+01 1.89223e-04 DD step 12135999 load imb.: force 20.4% Step Time Lambda 12136000 242720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12301e+03 1.21663e+04 3.97407e+01 6.60951e+01 -9.11676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37994e+04 -1.50495e+04 -1.24621e+05 3.09636e+04 -9.36577e+04 Temperature Pressure (bar) Constr. rmsd 2.96182e+02 -1.59437e+01 1.90413e-04 DD step 12136499 load imb.: force 16.9% Step Time Lambda 12136500 242730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14368e+03 1.22107e+04 3.26611e+01 6.17733e+01 -9.11904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44984e+04 -1.51669e+04 -1.25407e+05 3.15875e+04 -9.38194e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 -1.92199e+01 2.00653e-04 DD step 12136999 load imb.: force 21.0% Step Time Lambda 12137000 242740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26977e+03 1.22396e+04 3.37226e+01 7.34538e+01 -9.07170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48535e+04 -1.53194e+04 -1.25273e+05 3.15135e+04 -9.37599e+04 Temperature Pressure (bar) Constr. rmsd 3.01442e+02 -1.99303e+00 1.93114e-04 DD step 12137499 load imb.: force 19.5% Step Time Lambda 12137500 242750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09714e+03 1.19844e+04 2.43477e+01 8.25884e+01 -9.10483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41185e+04 -1.52294e+04 -1.25208e+05 3.10405e+04 -9.41673e+04 Temperature Pressure (bar) Constr. rmsd 2.96917e+02 -4.79179e+01 2.02831e-04 DD step 12137999 load imb.: force 19.1% Step Time Lambda 12138000 242760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04637e+03 1.22923e+04 3.08316e+01 6.65298e+01 -9.15336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46270e+04 -1.51627e+04 -1.25887e+05 3.15569e+04 -9.43303e+04 Temperature Pressure (bar) Constr. rmsd 3.01857e+02 -7.37904e+01 1.99852e-04 DD step 12138499 load imb.: force 20.7% Step Time Lambda 12138500 242770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97037e+03 1.21359e+04 3.11471e+01 5.59691e+01 -9.05261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46720e+04 -1.52032e+04 -1.25208e+05 3.13103e+04 -9.38976e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 5.37994e+00 1.92797e-04 DD step 12138999 load imb.: force 18.6% Step Time Lambda 12139000 242780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08348e+03 1.23161e+04 4.69013e+01 6.21544e+01 -9.13082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44643e+04 -1.52762e+04 -1.25540e+05 3.16277e+04 -9.39123e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 -3.37788e+01 2.06956e-04 DD step 12139499 load imb.: force 19.7% Step Time Lambda 12139500 242790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06245e+03 1.24359e+04 2.73566e+01 8.81083e+01 -9.11554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54847e+04 -1.53424e+04 -1.26369e+05 3.16023e+04 -9.47664e+04 Temperature Pressure (bar) Constr. rmsd 3.02292e+02 1.29479e+02 1.97537e-04 DD step 12139999 load imb.: force 18.2% Step Time Lambda 12140000 242800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13536e+03 1.24493e+04 2.29346e+01 5.24982e+01 -9.11392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45258e+04 -1.51897e+04 -1.25195e+05 3.16093e+04 -9.35852e+04 Temperature Pressure (bar) Constr. rmsd 3.02358e+02 -6.34945e+01 1.97984e-04 DD step 12140499 load imb.: force 18.5% Step Time Lambda 12140500 242810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96196e+03 1.23322e+04 3.08676e+01 4.58220e+01 -9.06015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49614e+04 -1.52239e+04 -1.25416e+05 3.10683e+04 -9.43477e+04 Temperature Pressure (bar) Constr. rmsd 2.97183e+02 -1.26969e+01 2.04400e-04 DD step 12140999 load imb.: force 19.2% Step Time Lambda 12141000 242820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94391e+03 1.25613e+04 3.52717e+01 5.12049e+01 -9.05338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59033e+04 -1.54200e+04 -1.26265e+05 3.12114e+04 -9.50540e+04 Temperature Pressure (bar) Constr. rmsd 2.98553e+02 -5.64990e+01 1.89908e-04 DD step 12141499 load imb.: force 24.3% Step Time Lambda 12141500 242830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01959e+03 1.22933e+04 3.50733e+01 5.29986e+01 -9.09199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46518e+04 -1.53530e+04 -1.25524e+05 3.16736e+04 -9.38500e+04 Temperature Pressure (bar) Constr. rmsd 3.02973e+02 5.90307e+01 2.03542e-04 DD step 12141999 load imb.: force 19.6% Step Time Lambda 12142000 242840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26466e+03 1.23380e+04 2.99600e+01 6.19967e+01 -9.12913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53680e+04 -1.53939e+04 -1.26359e+05 3.15562e+04 -9.48024e+04 Temperature Pressure (bar) Constr. rmsd 3.01850e+02 2.50351e+01 1.97733e-04 DD step 12142499 load imb.: force 19.5% Step Time Lambda 12142500 242850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08997e+03 1.22606e+04 3.66194e+01 5.86415e+01 -9.08409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46673e+04 -1.53392e+04 -1.25402e+05 3.14604e+04 -9.39412e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 1.18808e+02 2.07615e-04 DD step 12142999 load imb.: force 26.5% Step Time Lambda 12143000 242860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99499e+03 1.23207e+04 4.03733e+01 4.79690e+01 -9.17730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.53744e+04 -1.26635e+05 3.07368e+04 -9.58986e+04 Temperature Pressure (bar) Constr. rmsd 2.94012e+02 2.32269e+01 1.94241e-04 DD step 12143499 load imb.: force 19.1% Step Time Lambda 12143500 242870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16983e+03 1.23783e+04 3.08047e+01 6.22075e+01 -9.19265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53024e+04 -1.53925e+04 -1.26980e+05 3.12583e+04 -9.57219e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 -5.93903e+01 1.96166e-04 DD step 12143999 load imb.: force 17.7% Step Time Lambda 12144000 242880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95808e+03 1.22326e+04 3.93889e+01 7.76688e+01 -9.10699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43987e+04 -1.51323e+04 -1.25293e+05 3.10015e+04 -9.42917e+04 Temperature Pressure (bar) Constr. rmsd 2.96545e+02 -7.76869e+01 1.89366e-04 DD step 12144499 load imb.: force 21.5% Step Time Lambda 12144500 242890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08060e+03 1.21347e+04 3.68326e+01 6.05874e+01 -9.11101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44334e+04 -1.52304e+04 -1.25461e+05 3.14501e+04 -9.40111e+04 Temperature Pressure (bar) Constr. rmsd 3.00835e+02 -3.53835e+01 1.90513e-04 DD step 12144999 load imb.: force 17.7% Step Time Lambda 12145000 242900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17662e+03 1.23102e+04 3.66800e+01 5.22261e+01 -9.07346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48094e+04 -1.54567e+04 -1.25425e+05 3.15748e+04 -9.38501e+04 Temperature Pressure (bar) Constr. rmsd 3.02028e+02 2.72950e+01 1.89672e-04 DD step 12145499 load imb.: force 19.8% Step Time Lambda 12145500 242910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22738e+03 1.22508e+04 3.59046e+01 4.44458e+01 -9.07577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46132e+04 -1.53231e+04 -1.25136e+05 3.15613e+04 -9.35742e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 -6.43584e+01 2.07717e-04 DD step 12145999 load imb.: force 19.2% Step Time Lambda 12146000 242920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16443e+03 1.24471e+04 2.33351e+01 6.35778e+01 -9.09461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54015e+04 -1.53785e+04 -1.26028e+05 3.13064e+04 -9.47212e+04 Temperature Pressure (bar) Constr. rmsd 2.99461e+02 1.38443e+02 2.04006e-04 DD step 12146499 load imb.: force 18.8% Step Time Lambda 12146500 242930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97862e+03 1.22634e+04 2.77032e+01 5.46395e+01 -9.09292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42973e+04 -1.51735e+04 -1.25076e+05 3.11676e+04 -9.39081e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 -6.49371e+01 1.97002e-04 DD step 12146999 load imb.: force 21.9% Step Time Lambda 12147000 242940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11503e+03 1.23145e+04 3.54624e+01 6.98957e+01 -9.10197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47137e+04 -1.53346e+04 -1.25533e+05 3.13573e+04 -9.41758e+04 Temperature Pressure (bar) Constr. rmsd 2.99948e+02 4.56142e+01 1.95271e-04 DD step 12147499 load imb.: force 18.3% Step Time Lambda 12147500 242950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93021e+03 1.22911e+04 2.48251e+01 7.45434e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45647e+04 -1.52542e+04 -1.25694e+05 3.13481e+04 -9.43461e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 8.44400e+01 1.93340e-04 DD step 12147999 load imb.: force 18.1% Step Time Lambda 12148000 242960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00384e+03 1.24594e+04 2.76131e+01 6.66239e+01 -9.13047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44370e+04 -1.54012e+04 -1.25585e+05 3.15676e+04 -9.40177e+04 Temperature Pressure (bar) Constr. rmsd 3.01960e+02 5.23145e+00 1.98112e-04 DD step 12148499 load imb.: force 18.8% Step Time Lambda 12148500 242970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98246e+03 1.22416e+04 4.06349e+01 5.82605e+01 -9.09131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48396e+04 -1.50698e+04 -1.25500e+05 3.13533e+04 -9.41463e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 3.79774e+01 1.86669e-04 DD step 12148999 load imb.: force 21.8% Step Time Lambda 12149000 242980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98095e+03 1.23320e+04 4.31231e+01 5.85462e+01 -9.08053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50766e+04 -1.52896e+04 -1.25757e+05 3.12479e+04 -9.45091e+04 Temperature Pressure (bar) Constr. rmsd 2.98901e+02 -2.82020e+01 1.96421e-04 DD step 12149499 load imb.: force 20.3% Step Time Lambda 12149500 242990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11606e+03 1.22440e+04 2.89954e+01 5.44272e+01 -9.08146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44254e+04 -1.53304e+04 -1.25127e+05 3.17970e+04 -9.33299e+04 Temperature Pressure (bar) Constr. rmsd 3.04154e+02 1.69393e+01 1.98818e-04 DD step 12149999 load imb.: force 21.3% Step Time Lambda 12150000 243000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10415e+03 1.21909e+04 2.46131e+01 5.93516e+01 -9.10685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41717e+04 -1.52112e+04 -1.25072e+05 3.16755e+04 -9.33969e+04 Temperature Pressure (bar) Constr. rmsd 3.02992e+02 -2.53812e+01 1.98842e-04 DD step 12150499 load imb.: force 18.6% Step Time Lambda 12150500 243010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03702e+03 1.21003e+04 2.73030e+01 4.63006e+01 -9.07737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45306e+04 -1.52235e+04 -1.25317e+05 3.22626e+04 -9.30544e+04 Temperature Pressure (bar) Constr. rmsd 3.08607e+02 1.91115e+01 2.09594e-04 DD step 12150999 load imb.: force 21.4% Step Time Lambda 12151000 243020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01152e+03 1.22188e+04 3.38129e+01 5.19865e+01 -9.07193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52807e+04 -1.53225e+04 -1.26006e+05 3.14200e+04 -9.45865e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 -1.13092e+01 1.89532e-04 DD step 12151499 load imb.: force 19.5% Step Time Lambda 12151500 243030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04588e+03 1.22143e+04 3.20680e+01 4.29163e+01 -9.10322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46988e+04 -1.52412e+04 -1.25637e+05 3.13255e+04 -9.43115e+04 Temperature Pressure (bar) Constr. rmsd 2.99644e+02 7.31104e+01 1.92995e-04 DD step 12151999 load imb.: force 20.5% Step Time Lambda 12152000 243040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80424e+03 1.23405e+04 3.67086e+01 7.52614e+01 -9.05386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50761e+04 -1.51352e+04 -1.25493e+05 3.18644e+04 -9.36287e+04 Temperature Pressure (bar) Constr. rmsd 3.04798e+02 -1.08580e+02 1.98968e-04 DD step 12152499 load imb.: force 18.2% Step Time Lambda 12152500 243050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18964e+03 1.22867e+04 4.89658e+01 6.46306e+01 -9.19042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44165e+04 -1.52736e+04 -1.26004e+05 3.15498e+04 -9.44545e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 -7.70326e+01 1.99409e-04 DD step 12152999 load imb.: force 18.3% Step Time Lambda 12153000 243060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98205e+03 1.21475e+04 3.67678e+01 6.06387e+01 -9.14676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42332e+04 -1.51626e+04 -1.25636e+05 3.08230e+04 -9.48133e+04 Temperature Pressure (bar) Constr. rmsd 2.94837e+02 -2.76090e+01 1.85456e-04 DD step 12153499 load imb.: force 23.4% Step Time Lambda 12153500 243070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98796e+03 1.24106e+04 2.69305e+01 8.12241e+01 -9.07578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46569e+04 -1.52842e+04 -1.25192e+05 3.11945e+04 -9.39977e+04 Temperature Pressure (bar) Constr. rmsd 2.98391e+02 -3.57703e+01 1.95477e-04 DD step 12153999 load imb.: force 17.2% Step Time Lambda 12154000 243080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19111e+03 1.23878e+04 2.95340e+01 5.74403e+01 -9.12280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55346e+04 -1.52774e+04 -1.26374e+05 3.13146e+04 -9.50595e+04 Temperature Pressure (bar) Constr. rmsd 2.99539e+02 6.33110e+01 1.96521e-04 DD step 12154499 load imb.: force 18.1% Step Time Lambda 12154500 243090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20139e+03 1.21206e+04 4.22941e+01 5.11719e+01 -9.10468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45697e+04 -1.51827e+04 -1.25384e+05 3.14433e+04 -9.39406e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 1.46541e+01 1.96702e-04 DD step 12154999 load imb.: force 19.1% Step Time Lambda 12155000 243100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94660e+03 1.22296e+04 2.92371e+01 7.46009e+01 -9.12506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41648e+04 -1.52368e+04 -1.25372e+05 3.16148e+04 -9.37573e+04 Temperature Pressure (bar) Constr. rmsd 3.02411e+02 -8.64862e+01 1.98541e-04 DD step 12155499 load imb.: force 19.8% Step Time Lambda 12155500 243110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16932e+03 1.22726e+04 3.42921e+01 5.49748e+01 -9.09300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48095e+04 -1.51604e+04 -1.25369e+05 3.11546e+04 -9.42141e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 -1.79682e+01 1.92750e-04 DD step 12155999 load imb.: force 19.8% Step Time Lambda 12156000 243120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10188e+03 1.24143e+04 4.10875e+01 6.00989e+01 -9.18805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45573e+04 -1.52973e+04 -1.26118e+05 3.14727e+04 -9.46450e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 -6.73903e+00 1.96552e-04 DD step 12156499 load imb.: force 18.3% Step Time Lambda 12156500 243130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08957e+03 1.21307e+04 3.62355e+01 5.99951e+01 -9.12193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40816e+04 -1.52185e+04 -1.25203e+05 3.16665e+04 -9.35364e+04 Temperature Pressure (bar) Constr. rmsd 3.02906e+02 1.37805e+01 1.95632e-04 DD step 12156999 load imb.: force 19.1% Step Time Lambda 12157000 243140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29086e+03 1.22440e+04 6.36680e+01 6.78401e+01 -9.07414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47256e+04 -1.52302e+04 -1.25031e+05 3.09038e+04 -9.41270e+04 Temperature Pressure (bar) Constr. rmsd 2.95610e+02 5.18048e+01 1.84136e-04 DD step 12157499 load imb.: force 15.8% Step Time Lambda 12157500 243150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29945e+03 1.22366e+04 4.81916e+01 8.26812e+01 -9.06319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43823e+04 -1.53768e+04 -1.24724e+05 3.09394e+04 -9.37846e+04 Temperature Pressure (bar) Constr. rmsd 2.95951e+02 5.57277e+01 2.01193e-04 DD step 12157999 load imb.: force 17.7% Step Time Lambda 12158000 243160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00755e+03 1.21763e+04 2.27458e+01 4.60989e+01 -9.12716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56273e+04 -1.52511e+04 -1.26897e+05 3.14554e+04 -9.54419e+04 Temperature Pressure (bar) Constr. rmsd 3.00886e+02 7.63994e+01 1.89086e-04 DD step 12158499 load imb.: force 19.5% Step Time Lambda 12158500 243170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87905e+03 1.21315e+04 4.74305e+01 3.40310e+01 -9.07035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45035e+04 -1.52009e+04 -1.25316e+05 3.18374e+04 -9.34785e+04 Temperature Pressure (bar) Constr. rmsd 3.04540e+02 -2.10768e+01 2.01684e-04 DD step 12158999 load imb.: force 23.4% Step Time Lambda 12159000 243180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04740e+03 1.24896e+04 4.13435e+01 7.57828e+01 -9.13537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51927e+04 -1.53560e+04 -1.26248e+05 3.12698e+04 -9.49785e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 1.27801e+01 2.00670e-04 DD step 12159499 load imb.: force 21.9% Step Time Lambda 12159500 243190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26493e+03 1.24096e+04 3.91298e+01 6.53606e+01 -9.08502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49076e+04 -1.53729e+04 -1.25352e+05 3.18915e+04 -9.34602e+04 Temperature Pressure (bar) Constr. rmsd 3.05058e+02 -2.73666e+01 2.02913e-04 DD step 12159999 load imb.: force 18.2% Step Time Lambda 12160000 243200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06693e+03 1.24036e+04 2.50360e+01 5.86558e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48000e+04 -1.52253e+04 -1.25728e+05 3.07217e+04 -9.50066e+04 Temperature Pressure (bar) Constr. rmsd 2.93868e+02 -8.95430e+01 1.93975e-04 DD step 12160499 load imb.: force 18.3% Step Time Lambda 12160500 243210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05743e+03 1.24170e+04 4.63644e+01 8.05253e+01 -9.11350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42852e+04 -1.51759e+04 -1.24995e+05 3.12508e+04 -9.37440e+04 Temperature Pressure (bar) Constr. rmsd 2.98929e+02 4.48128e+01 2.02247e-04 DD step 12160999 load imb.: force 20.4% Step Time Lambda 12161000 243220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89595e+03 1.22267e+04 2.57029e+01 5.84200e+01 -9.08984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45464e+04 -1.51131e+04 -1.25351e+05 3.14200e+04 -9.39312e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 -5.97869e+01 1.97645e-04 DD step 12161499 load imb.: force 20.4% Step Time Lambda 12161500 243230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05840e+03 1.21848e+04 4.22917e+01 6.66899e+01 -9.10438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42712e+04 -1.51712e+04 -1.25134e+05 3.16051e+04 -9.35289e+04 Temperature Pressure (bar) Constr. rmsd 3.02318e+02 -4.43569e+01 1.94051e-04 DD step 12161999 load imb.: force 19.9% Step Time Lambda 12162000 243240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04959e+03 1.22082e+04 3.62620e+01 6.08289e+01 -9.14342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51316e+04 -1.53848e+04 -1.26596e+05 3.13265e+04 -9.52692e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 -3.10122e+01 1.92894e-04 DD step 12162499 load imb.: force 19.4% Step Time Lambda 12162500 243250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15856e+03 1.22941e+04 4.45942e+01 5.01307e+01 -9.10328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42544e+04 -1.52157e+04 -1.24956e+05 3.10991e+04 -9.38565e+04 Temperature Pressure (bar) Constr. rmsd 2.97478e+02 1.12281e+01 1.92096e-04 DD step 12162999 load imb.: force 19.4% Step Time Lambda 12163000 243260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96621e+03 1.23172e+04 4.03927e+01 6.47985e+01 -9.05247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52902e+04 -1.54130e+04 -1.25839e+05 3.19464e+04 -9.38929e+04 Temperature Pressure (bar) Constr. rmsd 3.05583e+02 1.72827e+01 2.03757e-04 DD step 12163499 load imb.: force 22.9% Step Time Lambda 12163500 243270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01386e+03 1.22827e+04 4.06260e+01 8.98930e+01 -9.09606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48413e+04 -1.50604e+04 -1.25435e+05 3.14847e+04 -9.39505e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 5.49939e+01 2.07426e-04 DD step 12163999 load imb.: force 20.5% Step Time Lambda 12164000 243280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94363e+03 1.23545e+04 3.74004e+01 5.57416e+01 -9.10776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52542e+04 -1.53490e+04 -1.26290e+05 3.10061e+04 -9.52834e+04 Temperature Pressure (bar) Constr. rmsd 2.96588e+02 6.49386e+01 1.97168e-04 DD step 12164499 load imb.: force 19.9% Step Time Lambda 12164500 243290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86060e+03 1.23838e+04 3.75893e+01 7.31601e+01 -9.06958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49797e+04 -1.52375e+04 -1.25558e+05 3.13563e+04 -9.42015e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 1.92775e+00 1.85860e-04 Writing checkpoint, step 12164890 at Thu Nov 27 22:17:35 2014 DD step 12164999 load imb.: force 19.2% Step Time Lambda 12165000 243300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01559e+03 1.21695e+04 3.24821e+01 7.73343e+01 -9.09958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43817e+04 -1.52787e+04 -1.25361e+05 3.12451e+04 -9.41162e+04 Temperature Pressure (bar) Constr. rmsd 2.98874e+02 3.33118e+01 1.93769e-04 DD step 12165499 load imb.: force 18.1% Step Time Lambda 12165500 243310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04644e+03 1.23143e+04 2.33842e+01 7.10237e+01 -9.11706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48132e+04 -1.53677e+04 -1.25896e+05 3.10027e+04 -9.48937e+04 Temperature Pressure (bar) Constr. rmsd 2.96556e+02 -1.75460e+01 1.88818e-04 DD step 12165999 load imb.: force 18.2% Step Time Lambda 12166000 243320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01527e+03 1.24106e+04 4.25032e+01 5.63761e+01 -9.12545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52131e+04 -1.53196e+04 -1.26262e+05 3.14704e+04 -9.47921e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 3.84076e+01 1.91880e-04 DD step 12166499 load imb.: force 20.9% Step Time Lambda 12166500 243330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18577e+03 1.22011e+04 4.44707e+01 6.51553e+01 -9.16156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45403e+04 -1.52770e+04 -1.25936e+05 3.11884e+04 -9.47480e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 -8.66174e+01 1.83573e-04 DD step 12166999 load imb.: force 21.1% Step Time Lambda 12167000 243340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09055e+03 1.25029e+04 3.13198e+01 7.40460e+01 -9.09678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49279e+04 -1.53896e+04 -1.25587e+05 3.11345e+04 -9.44520e+04 Temperature Pressure (bar) Constr. rmsd 2.97817e+02 -8.66906e+01 1.93729e-04 DD step 12167499 load imb.: force 20.1% Step Time Lambda 12167500 243350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91210e+03 1.19532e+04 2.86249e+01 3.46439e+01 -9.14668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39637e+04 -1.51497e+04 -1.25652e+05 3.13092e+04 -9.43424e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 -4.48652e+01 1.84665e-04 DD step 12167999 load imb.: force 21.8% Step Time Lambda 12168000 243360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20227e+03 1.23393e+04 2.46090e+01 5.49094e+01 -9.07166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51478e+04 -1.54628e+04 -1.25706e+05 3.15073e+04 -9.41988e+04 Temperature Pressure (bar) Constr. rmsd 3.01383e+02 1.55833e+02 1.99096e-04 DD step 12168499 load imb.: force 19.9% Step Time Lambda 12168500 243370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18992e+03 1.22466e+04 2.34271e+01 5.72768e+01 -9.15530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51571e+04 -1.52695e+04 -1.26462e+05 3.14413e+04 -9.50210e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 -5.61433e+00 1.84009e-04 DD step 12168999 load imb.: force 20.1% Step Time Lambda 12169000 243380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97238e+03 1.23486e+04 2.70926e+01 5.57222e+01 -9.11724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45135e+04 -1.52909e+04 -1.25573e+05 3.16985e+04 -9.38745e+04 Temperature Pressure (bar) Constr. rmsd 3.03212e+02 7.12552e+01 1.89558e-04 DD step 12169499 load imb.: force 17.5% Step Time Lambda 12169500 243390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07460e+03 1.22683e+04 3.95905e+01 5.60238e+01 -9.13130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48542e+04 -1.52140e+04 -1.25943e+05 3.14263e+04 -9.45165e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -7.23278e+01 1.97176e-04 DD step 12169999 load imb.: force 19.7% Step Time Lambda 12170000 243400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11071e+03 1.24822e+04 4.99312e+01 6.57397e+01 -9.11728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50612e+04 -1.52244e+04 -1.25750e+05 3.09830e+04 -9.47668e+04 Temperature Pressure (bar) Constr. rmsd 2.96368e+02 -5.37161e+00 2.01606e-04 DD step 12170499 load imb.: force 18.9% Step Time Lambda 12170500 243410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38967e+03 1.21245e+04 2.64837e+01 7.15514e+01 -9.10477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48468e+04 -1.52938e+04 -1.25576e+05 3.11541e+04 -9.44220e+04 Temperature Pressure (bar) Constr. rmsd 2.98004e+02 9.13325e+00 1.97542e-04 DD step 12170999 load imb.: force 22.0% Step Time Lambda 12171000 243420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99237e+03 1.24869e+04 2.70543e+01 7.64786e+01 -9.05176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55448e+04 -1.54263e+04 -1.25906e+05 3.17646e+04 -9.41412e+04 Temperature Pressure (bar) Constr. rmsd 3.03844e+02 -4.07565e+00 2.02576e-04 DD step 12171499 load imb.: force 21.5% Step Time Lambda 12171500 243430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10284e+03 1.21719e+04 3.96935e+01 6.24026e+01 -9.19936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42182e+04 -1.52053e+04 -1.26040e+05 3.14014e+04 -9.46389e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 -1.03210e+02 2.09145e-04 DD step 12171999 load imb.: force 20.0% Step Time Lambda 12172000 243440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98935e+03 1.22922e+04 3.33623e+01 7.29955e+01 -9.13782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46407e+04 -1.52336e+04 -1.25865e+05 3.14055e+04 -9.44591e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 -3.26331e+01 1.83952e-04 DD step 12172499 load imb.: force 17.6% Step Time Lambda 12172500 243450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05180e+03 1.23641e+04 3.39436e+01 5.39966e+01 -9.11102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51096e+04 -1.52319e+04 -1.25948e+05 3.12267e+04 -9.47212e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 -7.79851e+00 1.91139e-04 DD step 12172999 load imb.: force 22.0% Step Time Lambda 12173000 243460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41032e+03 1.24511e+04 3.93635e+01 6.39554e+01 -9.11075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52570e+04 -1.53815e+04 -1.25781e+05 3.12971e+04 -9.44841e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 6.38178e+00 2.01639e-04 DD step 12173499 load imb.: force 23.5% Step Time Lambda 12173500 243470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20287e+03 1.23179e+04 5.60374e+01 7.13759e+01 -9.09524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47309e+04 -1.53228e+04 -1.25358e+05 3.13447e+04 -9.40132e+04 Temperature Pressure (bar) Constr. rmsd 2.99827e+02 -1.23915e+01 1.95307e-04 DD step 12173999 load imb.: force 21.5% Step Time Lambda 12174000 243480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04858e+03 1.22372e+04 4.45995e+01 5.68842e+01 -9.07503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50848e+04 -1.52992e+04 -1.25747e+05 3.14105e+04 -9.43365e+04 Temperature Pressure (bar) Constr. rmsd 3.00457e+02 5.06080e+01 2.00513e-04 DD step 12174499 load imb.: force 20.8% Step Time Lambda 12174500 243490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12595e+03 1.22449e+04 4.09203e+01 7.53694e+01 -9.06702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46327e+04 -1.52598e+04 -1.25076e+05 3.12239e+04 -9.38517e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 -6.41988e+01 2.00328e-04 DD step 12174999 load imb.: force 17.3% Step Time Lambda 12175000 243500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00220e+03 1.22726e+04 3.75122e+01 7.89081e+01 -9.06733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49467e+04 -1.52089e+04 -1.25438e+05 3.14785e+04 -9.39591e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 -3.49787e+00 1.97033e-04 DD step 12175499 load imb.: force 22.1% Step Time Lambda 12175500 243510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14841e+03 1.23742e+04 3.33329e+01 7.07204e+01 -9.16034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45107e+04 -1.53282e+04 -1.25816e+05 3.17502e+04 -9.40655e+04 Temperature Pressure (bar) Constr. rmsd 3.03706e+02 -1.22118e+02 2.00628e-04 DD step 12175999 load imb.: force 18.5% Step Time Lambda 12176000 243520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98752e+03 1.23177e+04 3.88023e+01 6.00673e+01 -9.13890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56936e+04 -1.52825e+04 -1.26961e+05 3.10376e+04 -9.59235e+04 Temperature Pressure (bar) Constr. rmsd 2.96889e+02 5.57083e+01 1.95528e-04 DD step 12176499 load imb.: force 19.5% Step Time Lambda 12176500 243530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93991e+03 1.24570e+04 2.18788e+01 6.15534e+01 -9.12666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44091e+04 -1.52033e+04 -1.25399e+05 3.09834e+04 -9.44152e+04 Temperature Pressure (bar) Constr. rmsd 2.96371e+02 6.82326e+01 1.94639e-04 DD step 12176999 load imb.: force 19.1% Step Time Lambda 12177000 243540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08020e+03 1.23207e+04 2.97255e+01 6.49682e+01 -9.06950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50153e+04 -1.53017e+04 -1.25516e+05 3.11537e+04 -9.43627e+04 Temperature Pressure (bar) Constr. rmsd 2.98000e+02 -3.93720e+01 1.81714e-04 DD step 12177499 load imb.: force 21.3% Step Time Lambda 12177500 243550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15812e+03 1.22028e+04 6.01395e+01 7.73073e+01 -9.08932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49059e+04 -1.53019e+04 -1.25603e+05 3.15711e+04 -9.40315e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 -1.30714e+02 2.02860e-04 DD step 12177999 load imb.: force 20.2% Step Time Lambda 12178000 243560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15316e+03 1.22924e+04 2.12552e+01 6.04554e+01 -9.12547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48743e+04 -1.53526e+04 -1.25954e+05 3.12834e+04 -9.46708e+04 Temperature Pressure (bar) Constr. rmsd 2.99241e+02 -7.65177e+01 1.84379e-04 DD step 12178499 load imb.: force 21.3% Step Time Lambda 12178500 243570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14981e+03 1.22860e+04 3.84331e+01 5.33490e+01 -9.10059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49181e+04 -1.53684e+04 -1.25765e+05 3.10212e+04 -9.47436e+04 Temperature Pressure (bar) Constr. rmsd 2.96732e+02 -3.03451e+01 1.90775e-04 DD step 12178999 load imb.: force 19.8% Step Time Lambda 12179000 243580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13758e+03 1.22381e+04 3.59054e+01 6.35343e+01 -9.11618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50683e+04 -1.52344e+04 -1.25989e+05 3.10259e+04 -9.49634e+04 Temperature Pressure (bar) Constr. rmsd 2.96778e+02 8.46349e+00 1.92471e-04 DD step 12179499 load imb.: force 19.7% Step Time Lambda 12179500 243590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19764e+03 1.24484e+04 2.80499e+01 8.15924e+01 -9.12860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51696e+04 -1.53987e+04 -1.26099e+05 3.08213e+04 -9.52775e+04 Temperature Pressure (bar) Constr. rmsd 2.94820e+02 -1.40319e+02 1.93564e-04 DD step 12179999 load imb.: force 21.9% Step Time Lambda 12180000 243600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99900e+03 1.21640e+04 4.95715e+01 6.18688e+01 -9.07736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45246e+04 -1.53329e+04 -1.25357e+05 3.13640e+04 -9.39926e+04 Temperature Pressure (bar) Constr. rmsd 3.00012e+02 2.91774e+01 1.99098e-04 DD step 12180499 load imb.: force 20.7% Step Time Lambda 12180500 243610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10488e+03 1.22840e+04 2.27349e+01 5.42293e+01 -9.16642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47245e+04 -1.53762e+04 -1.26299e+05 3.10457e+04 -9.52534e+04 Temperature Pressure (bar) Constr. rmsd 2.96967e+02 -1.31752e+01 1.98661e-04 DD step 12180999 load imb.: force 16.6% Step Time Lambda 12181000 243620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87175e+03 1.24052e+04 2.94640e+01 6.68629e+01 -9.07877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51703e+04 -1.52764e+04 -1.25861e+05 3.09897e+04 -9.48714e+04 Temperature Pressure (bar) Constr. rmsd 2.96431e+02 1.02459e+02 1.92994e-04 DD step 12181499 load imb.: force 22.1% Step Time Lambda 12181500 243630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07397e+03 1.22346e+04 2.04167e+01 4.90524e+01 -9.00749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50743e+04 -1.52952e+04 -1.25066e+05 3.10797e+04 -9.39867e+04 Temperature Pressure (bar) Constr. rmsd 2.97293e+02 4.07593e+01 2.10254e-04 DD step 12181999 load imb.: force 22.0% Step Time Lambda 12182000 243640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22881e+03 1.22282e+04 3.64724e+01 6.16698e+01 -9.11305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45667e+04 -1.52530e+04 -1.25395e+05 3.13386e+04 -9.40564e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 -2.57775e+01 1.90404e-04 DD step 12182499 load imb.: force 18.6% Step Time Lambda 12182500 243650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86390e+03 1.21465e+04 2.60888e+01 4.57528e+01 -9.08258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48234e+04 -1.51374e+04 -1.25704e+05 3.15342e+04 -9.41701e+04 Temperature Pressure (bar) Constr. rmsd 3.01640e+02 3.34199e+01 1.97186e-04 DD step 12182999 load imb.: force 24.9% Step Time Lambda 12183000 243660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16976e+03 1.22470e+04 2.81955e+01 8.48358e+01 -9.13655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48041e+04 -1.53202e+04 -1.25960e+05 3.19362e+04 -9.40237e+04 Temperature Pressure (bar) Constr. rmsd 3.05486e+02 -5.73499e+01 1.98354e-04 DD step 12183499 load imb.: force 23.4% Step Time Lambda 12183500 243670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08713e+03 1.23489e+04 4.29694e+01 3.67647e+01 -9.06735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49857e+04 -1.52847e+04 -1.25428e+05 3.13748e+04 -9.40534e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 7.93767e+01 1.96002e-04 DD step 12183999 load imb.: force 22.0% Step Time Lambda 12184000 243680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98709e+03 1.24927e+04 2.70377e+01 7.23246e+01 -9.09434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53197e+04 -1.53396e+04 -1.26024e+05 3.15633e+04 -9.44603e+04 Temperature Pressure (bar) Constr. rmsd 3.01918e+02 -1.46435e+01 2.00277e-04 DD step 12184499 load imb.: force 20.6% Step Time Lambda 12184500 243690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05743e+03 1.21532e+04 2.16890e+01 7.17459e+01 -9.07040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47537e+04 -1.52031e+04 -1.25357e+05 3.16125e+04 -9.37442e+04 Temperature Pressure (bar) Constr. rmsd 3.02389e+02 3.99034e+01 2.01709e-04 DD step 12184999 load imb.: force 17.6% Step Time Lambda 12185000 243700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07281e+03 1.24678e+04 3.76134e+01 4.74224e+01 -9.15689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43384e+04 -1.51780e+04 -1.25460e+05 3.14532e+04 -9.40065e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 -9.11244e+01 1.93662e-04 DD step 12185499 load imb.: force 19.5% Step Time Lambda 12185500 243710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24049e+03 1.20221e+04 5.23389e+01 5.98113e+01 -9.13221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43966e+04 -1.51425e+04 -1.25486e+05 3.16315e+04 -9.38550e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 7.26562e+01 1.91056e-04 DD step 12185999 load imb.: force 21.7% Step Time Lambda 12186000 243720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00752e+03 1.24013e+04 1.92145e+01 6.08271e+01 -9.08792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47989e+04 -1.52533e+04 -1.25443e+05 3.16568e+04 -9.37858e+04 Temperature Pressure (bar) Constr. rmsd 3.02813e+02 1.73617e+01 1.96772e-04 DD step 12186499 load imb.: force 19.1% Step Time Lambda 12186500 243730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09036e+03 1.21768e+04 2.97047e+01 5.36171e+01 -9.11328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50261e+04 -1.50522e+04 -1.25861e+05 3.12285e+04 -9.46322e+04 Temperature Pressure (bar) Constr. rmsd 2.98716e+02 6.24415e+01 1.96412e-04 DD step 12186999 load imb.: force 25.0% Step Time Lambda 12187000 243740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01841e+03 1.20588e+04 2.55205e+01 8.10220e+01 -9.13967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43691e+04 -1.51036e+04 -1.25686e+05 3.17202e+04 -9.39655e+04 Temperature Pressure (bar) Constr. rmsd 3.03419e+02 5.37704e+00 1.94466e-04 DD step 12187499 load imb.: force 20.2% Step Time Lambda 12187500 243750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30153e+03 1.20617e+04 3.77056e+01 7.46351e+01 -9.12343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46158e+04 -1.50949e+04 -1.25469e+05 3.12835e+04 -9.41859e+04 Temperature Pressure (bar) Constr. rmsd 2.99242e+02 2.24529e+01 2.05520e-04 DD step 12187999 load imb.: force 19.1% Step Time Lambda 12188000 243760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06222e+03 1.22921e+04 3.78514e+01 5.48768e+01 -9.11043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49294e+04 -1.52440e+04 -1.25831e+05 3.10265e+04 -9.48042e+04 Temperature Pressure (bar) Constr. rmsd 2.96783e+02 3.27272e+01 1.89638e-04 DD step 12188499 load imb.: force 22.0% Step Time Lambda 12188500 243770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31511e+03 1.23732e+04 4.06164e+01 6.18547e+01 -9.14798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47678e+04 -1.54772e+04 -1.25934e+05 3.09336e+04 -9.50004e+04 Temperature Pressure (bar) Constr. rmsd 2.95895e+02 -4.39830e+01 1.84710e-04 DD step 12188999 load imb.: force 20.7% Step Time Lambda 12189000 243780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03553e+03 1.24889e+04 3.63073e+01 5.64615e+01 -9.11636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51436e+04 -1.53399e+04 -1.26030e+05 3.16267e+04 -9.44032e+04 Temperature Pressure (bar) Constr. rmsd 3.02525e+02 9.61982e+00 1.95892e-04 DD step 12189499 load imb.: force 19.2% Step Time Lambda 12189500 243790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89084e+03 1.22887e+04 3.26636e+01 5.45806e+01 -9.08385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51229e+04 -1.52195e+04 -1.25914e+05 3.15997e+04 -9.43143e+04 Temperature Pressure (bar) Constr. rmsd 3.02267e+02 8.17584e+01 1.90934e-04 DD step 12189999 load imb.: force 18.0% Step Time Lambda 12190000 243800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91565e+03 1.22795e+04 4.13208e+01 6.00969e+01 -9.11719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50116e+04 -1.52119e+04 -1.26099e+05 3.16354e+04 -9.44635e+04 Temperature Pressure (bar) Constr. rmsd 3.02608e+02 8.87135e+00 1.94042e-04 DD step 12190499 load imb.: force 19.3% Step Time Lambda 12190500 243810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05288e+03 1.22078e+04 2.95813e+01 5.69118e+01 -9.16699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44665e+04 -1.52057e+04 -1.25995e+05 3.14892e+04 -9.45057e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 7.01111e+01 1.87657e-04 DD step 12190999 load imb.: force 19.9% Step Time Lambda 12191000 243820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96054e+03 1.24287e+04 3.52354e+01 6.10262e+01 -9.13592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51506e+04 -1.52671e+04 -1.26291e+05 3.10495e+04 -9.52419e+04 Temperature Pressure (bar) Constr. rmsd 2.97004e+02 -6.76754e+01 1.97483e-04 DD step 12191499 load imb.: force 19.8% Step Time Lambda 12191500 243830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08406e+03 1.24802e+04 4.21868e+01 6.28421e+01 -9.16035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49306e+04 -1.54228e+04 -1.26288e+05 3.10949e+04 -9.51928e+04 Temperature Pressure (bar) Constr. rmsd 2.97438e+02 -9.11434e+01 1.91984e-04 DD step 12191999 load imb.: force 20.4% Step Time Lambda 12192000 243840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02755e+03 1.24381e+04 2.55400e+01 6.22070e+01 -9.08923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54971e+04 -1.54685e+04 -1.26304e+05 3.13077e+04 -9.49968e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 -7.44572e+01 1.85234e-04 DD step 12192499 load imb.: force 18.7% Step Time Lambda 12192500 243850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06270e+03 1.19638e+04 3.71652e+01 6.28982e+01 -9.09700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44120e+04 -1.52364e+04 -1.25492e+05 3.14321e+04 -9.40599e+04 Temperature Pressure (bar) Constr. rmsd 3.00663e+02 -9.45866e+01 1.99450e-04 DD step 12192999 load imb.: force 20.2% Step Time Lambda 12193000 243860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24563e+03 1.23629e+04 2.99836e+01 5.02182e+01 -9.14410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48433e+04 -1.54208e+04 -1.26016e+05 3.16859e+04 -9.43305e+04 Temperature Pressure (bar) Constr. rmsd 3.03091e+02 2.24562e+01 1.92727e-04 DD step 12193499 load imb.: force 16.5% Step Time Lambda 12193500 243870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23682e+03 1.21170e+04 3.40520e+01 4.59529e+01 -9.09474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46104e+04 -1.53533e+04 -1.25477e+05 3.14561e+04 -9.40213e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 -2.42280e+01 1.93507e-04 DD step 12193999 load imb.: force 19.2% Step Time Lambda 12194000 243880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92677e+03 1.21571e+04 4.22572e+01 5.24143e+01 -9.09109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43686e+04 -1.51787e+04 -1.25280e+05 3.14111e+04 -9.38686e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 3.19255e+01 1.79883e-04 DD step 12194499 load imb.: force 18.8% Step Time Lambda 12194500 243890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95802e+03 1.24006e+04 2.90066e+01 8.57304e+01 -9.09882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52952e+04 -1.54573e+04 -1.26267e+05 3.14987e+04 -9.47687e+04 Temperature Pressure (bar) Constr. rmsd 3.01301e+02 5.02606e+01 1.95986e-04 DD step 12194999 load imb.: force 18.3% Step Time Lambda 12195000 243900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13372e+03 1.22948e+04 3.91342e+01 8.65129e+01 -9.11558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48242e+04 -1.54301e+04 -1.25856e+05 3.15664e+04 -9.42895e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 -1.95448e+01 1.92933e-04 DD step 12195499 load imb.: force 17.2% Step Time Lambda 12195500 243910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02278e+03 1.22475e+04 3.31684e+01 6.57030e+01 -9.08932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45399e+04 -1.51873e+04 -1.25251e+05 3.13312e+04 -9.39201e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 -8.46935e+01 1.96242e-04 DD step 12195999 load imb.: force 18.6% Step Time Lambda 12196000 243920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17588e+03 1.23014e+04 3.32458e+01 6.71017e+01 -9.11857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46299e+04 -1.53949e+04 -1.25633e+05 3.15158e+04 -9.41170e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 -5.16745e+01 1.88709e-04 DD step 12196499 load imb.: force 19.7% Step Time Lambda 12196500 243930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91950e+03 1.23225e+04 2.86618e+01 6.63344e+01 -9.10225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46537e+04 -1.53462e+04 -1.25685e+05 3.12092e+04 -9.44761e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 2.97774e-01 1.83968e-04 DD step 12196999 load imb.: force 21.6% Step Time Lambda 12197000 243940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03626e+03 1.23922e+04 2.33083e+01 7.01911e+01 -9.11799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52390e+04 -1.53272e+04 -1.26224e+05 3.15815e+04 -9.46426e+04 Temperature Pressure (bar) Constr. rmsd 3.02093e+02 -9.23941e+01 1.93535e-04 DD step 12197499 load imb.: force 19.7% Step Time Lambda 12197500 243950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02311e+03 1.20353e+04 3.23221e+01 4.44255e+01 -9.05397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46722e+04 -1.52050e+04 -1.25282e+05 3.13414e+04 -9.39404e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 -5.96273e+01 2.00092e-04 DD step 12197999 load imb.: force 19.5% Step Time Lambda 12198000 243960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75301e+03 1.22114e+04 3.69978e+01 7.38091e+01 -9.07536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46362e+04 -1.52625e+04 -1.25577e+05 3.14274e+04 -9.41496e+04 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 -2.61873e+01 2.02148e-04 DD step 12198499 load imb.: force 17.2% Step Time Lambda 12198500 243970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18784e+03 1.21874e+04 2.50992e+01 1.02649e+02 -9.15358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46989e+04 -1.53951e+04 -1.26127e+05 3.13547e+04 -9.47721e+04 Temperature Pressure (bar) Constr. rmsd 2.99923e+02 -1.38341e+01 2.02054e-04 DD step 12198999 load imb.: force 18.4% Step Time Lambda 12199000 243980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17736e+03 1.20174e+04 2.87629e+01 5.74800e+01 -9.12100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41521e+04 -1.52622e+04 -1.25343e+05 3.12179e+04 -9.41254e+04 Temperature Pressure (bar) Constr. rmsd 2.98614e+02 -6.85815e+00 1.80629e-04 DD step 12199499 load imb.: force 21.8% Step Time Lambda 12199500 243990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25406e+03 1.20887e+04 3.95973e+01 5.21639e+01 -9.13544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41452e+04 -1.52480e+04 -1.25313e+05 3.15278e+04 -9.37852e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 5.41484e+01 2.05250e-04 DD step 12199999 load imb.: force 20.0% Step Time Lambda 12200000 244000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93759e+03 1.23159e+04 3.76827e+01 5.65981e+01 -9.10640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44722e+04 -1.52331e+04 -1.25422e+05 3.14060e+04 -9.40155e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 2.43841e+01 1.99664e-04 DD step 12200499 load imb.: force 18.1% Step Time Lambda 12200500 244010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12570e+03 1.23816e+04 2.97716e+01 4.04120e+01 -9.09610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56264e+04 -1.52243e+04 -1.26234e+05 3.16750e+04 -9.45592e+04 Temperature Pressure (bar) Constr. rmsd 3.02987e+02 4.70232e+01 1.97249e-04 DD step 12200999 load imb.: force 22.8% Step Time Lambda 12201000 244020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10856e+03 1.22018e+04 2.67120e+01 6.70052e+01 -9.14990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43009e+04 -1.52936e+04 -1.25690e+05 3.09927e+04 -9.46968e+04 Temperature Pressure (bar) Constr. rmsd 2.96461e+02 1.99538e-01 1.89920e-04 DD step 12201499 load imb.: force 18.1% Step Time Lambda 12201500 244030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30382e+03 1.25741e+04 2.28938e+01 6.97386e+01 -9.14200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47163e+04 -1.53085e+04 -1.25474e+05 3.17522e+04 -9.37220e+04 Temperature Pressure (bar) Constr. rmsd 3.03726e+02 8.10308e+01 1.98977e-04 DD step 12201999 load imb.: force 18.0% Step Time Lambda 12202000 244040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13209e+03 1.22343e+04 1.53853e+01 7.53906e+01 -9.08689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49509e+04 -1.52231e+04 -1.25586e+05 3.09247e+04 -9.46610e+04 Temperature Pressure (bar) Constr. rmsd 2.95810e+02 -8.67037e+01 1.86532e-04 DD step 12202499 load imb.: force 20.3% Step Time Lambda 12202500 244050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15114e+03 1.22090e+04 3.03321e+01 5.83442e+01 -9.10280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48088e+04 -1.52649e+04 -1.25653e+05 3.17999e+04 -9.38530e+04 Temperature Pressure (bar) Constr. rmsd 3.04181e+02 -3.06014e+01 1.89847e-04 DD step 12202999 load imb.: force 21.0% Step Time Lambda 12203000 244060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09931e+03 1.22460e+04 3.73453e+01 7.15895e+01 -9.10510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45924e+04 -1.52172e+04 -1.25406e+05 3.15260e+04 -9.38803e+04 Temperature Pressure (bar) Constr. rmsd 3.01562e+02 -6.31983e+00 1.94990e-04 DD step 12203499 load imb.: force 19.4% Step Time Lambda 12203500 244070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99723e+03 1.22227e+04 3.85096e+01 6.89365e+01 -9.04434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41682e+04 -1.50849e+04 -1.24369e+05 3.14005e+04 -9.29686e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -6.25943e+01 1.98678e-04 DD step 12203999 load imb.: force 21.0% Step Time Lambda 12204000 244080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94481e+03 1.21475e+04 3.24987e+01 5.37308e+01 -9.12667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48539e+04 -1.53163e+04 -1.26258e+05 3.16950e+04 -9.45634e+04 Temperature Pressure (bar) Constr. rmsd 3.03178e+02 -5.70787e+01 1.95267e-04 DD step 12204499 load imb.: force 20.4% Step Time Lambda 12204500 244090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15888e+03 1.21400e+04 2.62576e+01 5.78074e+01 -9.08747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47275e+04 -1.52513e+04 -1.25471e+05 3.11705e+04 -9.43000e+04 Temperature Pressure (bar) Constr. rmsd 2.98161e+02 -9.16358e+00 1.95792e-04 DD step 12204999 load imb.: force 20.2% Step Time Lambda 12205000 244100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11823e+03 1.22774e+04 4.74626e+01 7.93435e+01 -9.12277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47270e+04 -1.52439e+04 -1.25676e+05 3.14118e+04 -9.42644e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 -1.03192e+01 1.94778e-04 DD step 12205499 load imb.: force 20.7% Step Time Lambda 12205500 244110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08402e+03 1.21238e+04 3.60167e+01 6.79555e+01 -9.07738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47938e+04 -1.52037e+04 -1.25459e+05 3.17278e+04 -9.37317e+04 Temperature Pressure (bar) Constr. rmsd 3.03492e+02 4.36208e+01 1.95113e-04 DD step 12205999 load imb.: force 18.6% Step Time Lambda 12206000 244120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94972e+03 1.23453e+04 3.75209e+01 4.53107e+01 -9.07571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43607e+04 -1.53912e+04 -1.25131e+05 3.20019e+04 -9.31293e+04 Temperature Pressure (bar) Constr. rmsd 3.06114e+02 -1.65611e+02 2.12149e-04 DD step 12206499 load imb.: force 21.3% Step Time Lambda 12206500 244130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00049e+03 1.23140e+04 3.07215e+01 6.45376e+01 -9.09602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52528e+04 -1.52930e+04 -1.26096e+05 3.13057e+04 -9.47906e+04 Temperature Pressure (bar) Constr. rmsd 2.99454e+02 -4.87595e+01 2.01043e-04 DD step 12206999 load imb.: force 20.6% Step Time Lambda 12207000 244140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07380e+03 1.24013e+04 4.30518e+01 6.08398e+01 -9.13340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47087e+04 -1.53393e+04 -1.25803e+05 3.12279e+04 -9.45751e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 -7.58634e+01 1.97530e-04 DD step 12207499 load imb.: force 21.0% Step Time Lambda 12207500 244150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16772e+03 1.21327e+04 3.31057e+01 6.67628e+01 -9.06789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45551e+04 -1.52358e+04 -1.25070e+05 3.13721e+04 -9.36975e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 -7.02707e+01 1.96562e-04 DD step 12207999 load imb.: force 22.0% Step Time Lambda 12208000 244160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06808e+03 1.21751e+04 3.53608e+01 7.57329e+01 -9.14404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47751e+04 -1.51615e+04 -1.26023e+05 3.13724e+04 -9.46502e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 -6.07047e+01 1.99440e-04 DD step 12208499 load imb.: force 18.5% Step Time Lambda 12208500 244170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18356e+03 1.21846e+04 4.12217e+01 6.79107e+01 -9.08165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46547e+04 -1.53095e+04 -1.25303e+05 3.13046e+04 -9.39988e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 -6.59870e+01 1.99882e-04 DD step 12208999 load imb.: force 21.6% Step Time Lambda 12209000 244180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07280e+03 1.24835e+04 2.50236e+01 6.86052e+01 -9.03777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53923e+04 -1.53894e+04 -1.25510e+05 3.17039e+04 -9.38056e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 -5.54777e+01 1.99555e-04 DD step 12209499 load imb.: force 19.2% Step Time Lambda 12209500 244190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15711e+03 1.24650e+04 2.85407e+01 4.34303e+01 -9.07862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46941e+04 -1.53848e+04 -1.25171e+05 3.12769e+04 -9.38942e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 -8.09930e+01 1.81846e-04 DD step 12209999 load imb.: force 21.3% Step Time Lambda 12210000 244200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95457e+03 1.21574e+04 3.00551e+01 6.00668e+01 -9.13202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43719e+04 -1.52287e+04 -1.25719e+05 3.15474e+04 -9.41713e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 -6.34009e+01 2.04175e-04 DD step 12210499 load imb.: force 20.4% Step Time Lambda 12210500 244210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29839e+03 1.22391e+04 3.31141e+01 6.17778e+01 -9.13723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50193e+04 -1.51532e+04 -1.25912e+05 3.16052e+04 -9.43072e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 3.48951e+01 2.02529e-04 DD step 12210999 load imb.: force 22.6% Step Time Lambda 12211000 244220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87759e+03 1.22350e+04 3.20339e+01 6.46310e+01 -9.03727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54416e+04 -1.52182e+04 -1.25823e+05 3.11999e+04 -9.46233e+04 Temperature Pressure (bar) Constr. rmsd 2.98442e+02 2.28923e+01 2.00084e-04 DD step 12211499 load imb.: force 21.8% Step Time Lambda 12211500 244230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22099e+03 1.21761e+04 3.12531e+01 5.04631e+01 -9.05955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47018e+04 -1.51372e+04 -1.24956e+05 3.13877e+04 -9.35679e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 2.11283e+00 2.06744e-04 DD step 12211999 load imb.: force 20.8% Step Time Lambda 12212000 244240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11675e+03 1.22994e+04 3.58115e+01 7.47876e+01 -9.05555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47944e+04 -1.51757e+04 -1.24999e+05 3.16303e+04 -9.33685e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 5.43548e+01 2.01508e-04 DD step 12212499 load imb.: force 20.5% Step Time Lambda 12212500 244250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90705e+03 1.21808e+04 4.45844e+01 5.39891e+01 -9.15352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45661e+04 -1.50981e+04 -1.26013e+05 3.16733e+04 -9.43396e+04 Temperature Pressure (bar) Constr. rmsd 3.02971e+02 -4.09601e+01 1.87433e-04 DD step 12212999 load imb.: force 19.0% Step Time Lambda 12213000 244260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89664e+03 1.23201e+04 1.87295e+01 5.48348e+01 -9.04638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47532e+04 -1.52544e+04 -1.25181e+05 3.12558e+04 -9.39254e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 7.17289e+01 2.01744e-04 DD step 12213499 load imb.: force 20.9% Step Time Lambda 12213500 244270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93556e+03 1.21383e+04 3.81943e+01 7.82889e+01 -9.07939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47211e+04 -1.52309e+04 -1.25556e+05 3.15773e+04 -9.39782e+04 Temperature Pressure (bar) Constr. rmsd 3.02052e+02 -5.01599e+01 2.01849e-04 DD step 12213999 load imb.: force 17.7% Step Time Lambda 12214000 244280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92723e+03 1.23298e+04 3.29471e+01 7.88631e+01 -9.17095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45801e+04 -1.52756e+04 -1.26196e+05 3.11743e+04 -9.50220e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 3.56523e+00 1.80595e-04 DD step 12214499 load imb.: force 22.7% Step Time Lambda 12214500 244290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13352e+03 1.23820e+04 2.25010e+01 7.58566e+01 -9.13148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53768e+04 -1.54644e+04 -1.26542e+05 3.09339e+04 -9.56082e+04 Temperature Pressure (bar) Constr. rmsd 2.95898e+02 -4.09715e+01 1.91626e-04 DD step 12214999 load imb.: force 20.2% Step Time Lambda 12215000 244300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97471e+03 1.25808e+04 3.40696e+01 7.31412e+01 -9.13256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52684e+04 -1.53124e+04 -1.26244e+05 3.13324e+04 -9.49114e+04 Temperature Pressure (bar) Constr. rmsd 2.99709e+02 -5.16796e+01 1.87586e-04 DD step 12215499 load imb.: force 20.8% Step Time Lambda 12215500 244310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97253e+03 1.21001e+04 3.71936e+01 6.00665e+01 -9.09056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40331e+04 -1.52045e+04 -1.24973e+05 3.15808e+04 -9.33924e+04 Temperature Pressure (bar) Constr. rmsd 3.02086e+02 4.27763e+01 1.88657e-04 DD step 12215999 load imb.: force 19.0% Step Time Lambda 12216000 244320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97800e+03 1.22230e+04 3.91264e+01 7.12473e+01 -9.09463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44268e+04 -1.52139e+04 -1.25276e+05 3.17537e+04 -9.35219e+04 Temperature Pressure (bar) Constr. rmsd 3.03740e+02 -1.97439e+00 1.93971e-04 DD step 12216499 load imb.: force 19.2% Step Time Lambda 12216500 244330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14529e+03 1.22127e+04 4.13674e+01 6.82366e+01 -9.06026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49287e+04 -1.52624e+04 -1.25326e+05 3.13988e+04 -9.39274e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 6.62537e+01 1.93844e-04 DD step 12216999 load imb.: force 18.7% Step Time Lambda 12217000 244340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93227e+03 1.21333e+04 3.67449e+01 5.26533e+01 -9.06849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54826e+04 -1.52794e+04 -1.26292e+05 3.11667e+04 -9.51252e+04 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 5.64118e+01 1.89273e-04 DD step 12217499 load imb.: force 19.4% Step Time Lambda 12217500 244350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04567e+03 1.20093e+04 2.73012e+01 5.47312e+01 -9.12406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47456e+04 -1.51724e+04 -1.26022e+05 3.15225e+04 -9.44991e+04 Temperature Pressure (bar) Constr. rmsd 3.01528e+02 1.03211e+02 2.04409e-04 DD step 12217999 load imb.: force 17.2% Step Time Lambda 12218000 244360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07102e+03 1.22433e+04 2.27677e+01 6.54361e+01 -9.12489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49525e+04 -1.53410e+04 -1.26140e+05 3.16680e+04 -9.44718e+04 Temperature Pressure (bar) Constr. rmsd 3.02920e+02 -3.10971e+01 1.88187e-04 DD step 12218499 load imb.: force 16.9% Step Time Lambda 12218500 244370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02552e+03 1.21172e+04 5.75998e+01 5.53029e+01 -9.11632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45671e+04 -1.51322e+04 -1.25607e+05 3.10092e+04 -9.45976e+04 Temperature Pressure (bar) Constr. rmsd 2.96618e+02 1.74170e+01 1.82596e-04 DD step 12218999 load imb.: force 17.8% Step Time Lambda 12219000 244380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03788e+03 1.21557e+04 2.93810e+01 5.63102e+01 -9.07499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51389e+04 -1.53049e+04 -1.25914e+05 3.18194e+04 -9.40950e+04 Temperature Pressure (bar) Constr. rmsd 3.04368e+02 6.09682e+01 1.99205e-04 DD step 12219499 load imb.: force 18.8% Step Time Lambda 12219500 244390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97679e+03 1.23787e+04 5.51997e+01 5.21290e+01 -9.11408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50110e+04 -1.53567e+04 -1.26046e+05 3.10342e+04 -9.50114e+04 Temperature Pressure (bar) Constr. rmsd 2.96858e+02 7.47048e+01 1.87114e-04 DD step 12219999 load imb.: force 18.3% Step Time Lambda 12220000 244400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98931e+03 1.21505e+04 4.24811e+01 5.23283e+01 -9.13424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41420e+04 -1.51276e+04 -1.25377e+05 3.12368e+04 -9.41406e+04 Temperature Pressure (bar) Constr. rmsd 2.98796e+02 2.07481e+01 1.82677e-04 DD step 12220499 load imb.: force 21.4% Step Time Lambda 12220500 244410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07895e+03 1.21181e+04 3.80522e+01 6.56303e+01 -9.09597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48306e+04 -1.52212e+04 -1.25711e+05 3.11905e+04 -9.45203e+04 Temperature Pressure (bar) Constr. rmsd 2.98352e+02 3.53680e+00 2.12247e-04 DD step 12220999 load imb.: force 21.3% Step Time Lambda 12221000 244420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99358e+03 1.22580e+04 5.01694e+01 6.29637e+01 -9.09130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47824e+04 -1.52214e+04 -1.25552e+05 3.17590e+04 -9.37932e+04 Temperature Pressure (bar) Constr. rmsd 3.03790e+02 4.17643e+01 1.99718e-04 DD step 12221499 load imb.: force 18.8% Step Time Lambda 12221500 244430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02521e+03 1.20716e+04 2.62152e+01 4.68434e+01 -9.10884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39074e+04 -1.52588e+04 -1.25085e+05 3.14294e+04 -9.36553e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 -2.74740e+01 1.88067e-04 DD step 12221999 load imb.: force 20.9% Step Time Lambda 12222000 244440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98912e+03 1.22856e+04 4.17411e+01 4.89038e+01 -9.17954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40630e+04 -1.51274e+04 -1.25621e+05 3.12012e+04 -9.44193e+04 Temperature Pressure (bar) Constr. rmsd 2.98455e+02 -9.62761e+01 1.90978e-04 DD step 12222499 load imb.: force 18.9% Step Time Lambda 12222500 244450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37592e+03 1.21821e+04 4.02135e+01 5.35986e+01 -9.12456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49800e+04 -1.53246e+04 -1.25898e+05 3.10936e+04 -9.48047e+04 Temperature Pressure (bar) Constr. rmsd 2.97426e+02 1.07993e+01 1.84053e-04 DD step 12222999 load imb.: force 17.5% Step Time Lambda 12223000 244460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10142e+03 1.22188e+04 2.48994e+01 7.63354e+01 -9.05448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50166e+04 -1.53952e+04 -1.25535e+05 3.14444e+04 -9.40907e+04 Temperature Pressure (bar) Constr. rmsd 3.00781e+02 8.78948e+01 2.03857e-04 DD step 12223499 load imb.: force 20.8% Step Time Lambda 12223500 244470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22171e+03 1.23786e+04 3.45528e+01 6.28893e+01 -9.12675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52291e+04 -1.53422e+04 -1.26141e+05 3.17709e+04 -9.43702e+04 Temperature Pressure (bar) Constr. rmsd 3.03904e+02 3.60663e+01 1.99155e-04 DD step 12223999 load imb.: force 21.2% Step Time Lambda 12224000 244480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17388e+03 1.24979e+04 3.28012e+01 6.36986e+01 -9.05611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48620e+04 -1.54219e+04 -1.25077e+05 3.17288e+04 -9.33478e+04 Temperature Pressure (bar) Constr. rmsd 3.03501e+02 1.48366e+01 2.04117e-04 DD step 12224499 load imb.: force 17.7% Step Time Lambda 12224500 244490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05076e+03 1.21266e+04 2.09010e+01 8.20989e+01 -9.12117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47868e+04 -1.51855e+04 -1.25904e+05 3.12888e+04 -9.46148e+04 Temperature Pressure (bar) Constr. rmsd 2.99293e+02 -2.79714e+00 2.00811e-04 DD step 12224999 load imb.: force 16.4% Step Time Lambda 12225000 244500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21441e+03 1.24607e+04 4.67231e+01 7.13917e+01 -9.15613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42874e+04 -1.53844e+04 -1.25440e+05 3.15483e+04 -9.38915e+04 Temperature Pressure (bar) Constr. rmsd 3.01775e+02 -2.62221e+01 1.96392e-04 DD step 12225499 load imb.: force 20.1% Step Time Lambda 12225500 244510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87203e+03 1.23381e+04 1.97020e+01 5.83815e+01 -9.06888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50845e+04 -1.51281e+04 -1.25613e+05 3.15583e+04 -9.40549e+04 Temperature Pressure (bar) Constr. rmsd 3.01871e+02 7.90516e+01 1.99855e-04 DD step 12225999 load imb.: force 19.9% Step Time Lambda 12226000 244520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16992e+03 1.23305e+04 2.18314e+01 5.85661e+01 -9.12495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47381e+04 -1.52653e+04 -1.25672e+05 3.15410e+04 -9.41311e+04 Temperature Pressure (bar) Constr. rmsd 3.01705e+02 1.61367e+00 1.96431e-04 DD step 12226499 load imb.: force 18.9% Step Time Lambda 12226500 244530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88078e+03 1.23514e+04 2.61521e+01 6.03729e+01 -9.09060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43516e+04 -1.50783e+04 -1.25017e+05 3.12069e+04 -9.38103e+04 Temperature Pressure (bar) Constr. rmsd 2.98509e+02 -9.77915e+01 2.00675e-04 DD step 12226999 load imb.: force 17.6% Step Time Lambda 12227000 244540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13900e+03 1.24359e+04 2.40449e+01 7.60481e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49919e+04 -1.52999e+04 -1.25833e+05 3.15948e+04 -9.42385e+04 Temperature Pressure (bar) Constr. rmsd 3.02220e+02 -2.53625e+01 1.96483e-04 DD step 12227499 load imb.: force 20.2% Step Time Lambda 12227500 244550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15416e+03 1.25323e+04 3.88440e+01 8.60367e+01 -9.14549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49912e+04 -1.54173e+04 -1.26052e+05 3.11658e+04 -9.48862e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 -1.19387e-01 1.92011e-04 DD step 12227999 load imb.: force 18.5% Step Time Lambda 12228000 244560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93174e+03 1.24562e+04 3.33892e+01 7.97591e+01 -9.12588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50156e+04 -1.54447e+04 -1.26218e+05 3.12525e+04 -9.49655e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 -6.08643e+00 1.91662e-04 DD step 12228499 load imb.: force 21.3% Step Time Lambda 12228500 244570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00076e+03 1.20788e+04 2.88269e+01 3.28952e+01 -9.15118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48061e+04 -1.51777e+04 -1.26354e+05 3.17294e+04 -9.46249e+04 Temperature Pressure (bar) Constr. rmsd 3.03507e+02 -2.50999e+01 1.89486e-04 DD step 12228999 load imb.: force 20.7% Step Time Lambda 12229000 244580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08461e+03 1.23560e+04 3.34215e+01 6.95527e+01 -9.14419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52943e+04 -1.54727e+04 -1.26665e+05 3.14462e+04 -9.52192e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 -4.48393e+01 1.96458e-04 DD step 12229499 load imb.: force 17.7% Step Time Lambda 12229500 244590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02887e+03 1.22080e+04 3.31456e+01 7.50154e+01 -9.13979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52329e+04 -1.53047e+04 -1.26590e+05 3.11073e+04 -9.54831e+04 Temperature Pressure (bar) Constr. rmsd 2.97557e+02 4.11291e+00 1.92656e-04 DD step 12229999 load imb.: force 19.9% Step Time Lambda 12230000 244600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27091e+03 1.23674e+04 3.19671e+01 7.82202e+01 -9.17608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49479e+04 -1.54458e+04 -1.26406e+05 3.16689e+04 -9.47370e+04 Temperature Pressure (bar) Constr. rmsd 3.02929e+02 -1.05164e+02 1.87969e-04 DD step 12230499 load imb.: force 21.3% Step Time Lambda 12230500 244610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28951e+03 1.21178e+04 1.84257e+01 5.79749e+01 -9.09519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46036e+04 -1.52119e+04 -1.25284e+05 3.08764e+04 -9.44073e+04 Temperature Pressure (bar) Constr. rmsd 2.95348e+02 -4.52295e+01 1.86768e-04 DD step 12230999 load imb.: force 17.1% Step Time Lambda 12231000 244620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24299e+03 1.22166e+04 1.92818e+01 5.10572e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50827e+04 -1.53519e+04 -1.25938e+05 3.11475e+04 -9.47903e+04 Temperature Pressure (bar) Constr. rmsd 2.97941e+02 7.09838e+00 1.84619e-04 DD step 12231499 load imb.: force 20.4% Step Time Lambda 12231500 244630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04920e+03 1.21752e+04 2.83335e+01 4.84372e+01 -9.09429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47915e+04 -1.52810e+04 -1.25714e+05 3.07372e+04 -9.49770e+04 Temperature Pressure (bar) Constr. rmsd 2.94016e+02 -1.54431e+02 1.95629e-04 DD step 12231999 load imb.: force 15.5% Step Time Lambda 12232000 244640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19336e+03 1.24064e+04 4.10668e+01 4.97092e+01 -9.09810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52191e+04 -1.53748e+04 -1.25884e+05 3.11593e+04 -9.47250e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 4.67245e+01 1.88608e-04 DD step 12232499 load imb.: force 22.0% Step Time Lambda 12232500 244650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96698e+03 1.21657e+04 4.29387e+01 4.35430e+01 -9.10452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.51430e+04 -1.25782e+05 3.13976e+04 -9.43846e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 3.49869e+01 1.92651e-04 DD step 12232999 load imb.: force 19.1% Step Time Lambda 12233000 244660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13879e+03 1.20673e+04 2.26310e+01 5.33919e+01 -9.12589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46421e+04 -1.52358e+04 -1.25855e+05 3.17204e+04 -9.41343e+04 Temperature Pressure (bar) Constr. rmsd 3.03421e+02 -1.27386e+02 1.88105e-04 DD step 12233499 load imb.: force 22.8% Step Time Lambda 12233500 244670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16561e+03 1.21406e+04 2.83332e+01 6.30804e+01 -9.07337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45931e+04 -1.52037e+04 -1.25133e+05 3.15401e+04 -9.35928e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 3.67852e+01 1.89069e-04 DD step 12233999 load imb.: force 18.9% Step Time Lambda 12234000 244680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26650e+03 1.24596e+04 2.14751e+01 6.58572e+01 -9.10921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53470e+04 -1.52992e+04 -1.25925e+05 3.18632e+04 -9.40617e+04 Temperature Pressure (bar) Constr. rmsd 3.04787e+02 1.95338e+01 2.15286e-04 DD step 12234499 load imb.: force 19.3% Step Time Lambda 12234500 244690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02925e+03 1.23461e+04 2.99581e+01 7.34788e+01 -9.08688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47209e+04 -1.52272e+04 -1.25338e+05 3.14910e+04 -9.38471e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 4.55462e+01 2.08870e-04 DD step 12234999 load imb.: force 20.2% Step Time Lambda 12235000 244700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17498e+03 1.23314e+04 3.40987e+01 5.01829e+01 -9.13438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46551e+04 -1.53074e+04 -1.25716e+05 3.13960e+04 -9.43196e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 3.91058e+01 2.11596e-04 DD step 12235499 load imb.: force 20.6% Step Time Lambda 12235500 244710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10863e+03 1.23902e+04 1.78055e+01 5.68074e+01 -9.11820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47310e+04 -1.52612e+04 -1.25601e+05 3.17986e+04 -9.38022e+04 Temperature Pressure (bar) Constr. rmsd 3.04169e+02 5.05236e+01 2.00971e-04 DD step 12235999 load imb.: force 18.1% Step Time Lambda 12236000 244720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00869e+03 1.22117e+04 3.35442e+01 6.19454e+01 -9.10819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49437e+04 -1.52979e+04 -1.26008e+05 3.16114e+04 -9.43961e+04 Temperature Pressure (bar) Constr. rmsd 3.02379e+02 2.24921e+01 1.92470e-04 DD step 12236499 load imb.: force 22.0% Step Time Lambda 12236500 244730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97878e+03 1.22682e+04 2.27853e+01 6.31437e+01 -9.14583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44417e+04 -1.51080e+04 -1.25675e+05 3.13306e+04 -9.43446e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 6.54981e+00 1.89669e-04 DD step 12236999 load imb.: force 19.9% Step Time Lambda 12237000 244740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88684e+03 1.22323e+04 3.14605e+01 7.95080e+01 -9.08983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46038e+04 -1.51011e+04 -1.25373e+05 3.13428e+04 -9.40303e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 -1.15019e+01 1.98425e-04 DD step 12237499 load imb.: force 18.9% Step Time Lambda 12237500 244750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84137e+03 1.24873e+04 5.74999e+01 5.31807e+01 -9.07285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49911e+04 -1.52680e+04 -1.25548e+05 3.14621e+04 -9.40862e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 -3.48706e+01 2.05599e-04 DD step 12237999 load imb.: force 17.0% Step Time Lambda 12238000 244760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08566e+03 1.22874e+04 3.06984e+01 5.89010e+01 -9.10968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46547e+04 -1.52012e+04 -1.25490e+05 3.14022e+04 -9.40878e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 3.26969e+01 1.87538e-04 DD step 12238499 load imb.: force 21.0% Step Time Lambda 12238500 244770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86416e+03 1.21882e+04 2.53210e+01 7.08796e+01 -9.10296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39890e+04 -1.50979e+04 -1.24968e+05 3.18563e+04 -9.31115e+04 Temperature Pressure (bar) Constr. rmsd 3.04721e+02 -2.28694e+01 1.98141e-04 DD step 12238999 load imb.: force 19.1% Step Time Lambda 12239000 244780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27170e+03 1.20963e+04 3.38226e+01 6.12307e+01 -9.15927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47410e+04 -1.53290e+04 -1.26200e+05 3.12576e+04 -9.49421e+04 Temperature Pressure (bar) Constr. rmsd 2.98994e+02 4.37650e+01 1.92693e-04 DD step 12239499 load imb.: force 18.6% Step Time Lambda 12239500 244790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10658e+03 1.23088e+04 5.31232e+01 6.46416e+01 -9.07393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51041e+04 -1.54509e+04 -1.25761e+05 3.14572e+04 -9.43039e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 -1.25619e+01 2.03152e-04 DD step 12239999 load imb.: force 18.7% Step Time Lambda 12240000 244800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11389e+03 1.22317e+04 2.10828e+01 6.93252e+01 -9.07571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51516e+04 -1.51818e+04 -1.25655e+05 3.17842e+04 -9.38704e+04 Temperature Pressure (bar) Constr. rmsd 3.04031e+02 3.30128e+01 1.96100e-04 DD step 12240499 load imb.: force 18.6% Step Time Lambda 12240500 244810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97124e+03 1.24702e+04 2.65686e+01 7.39422e+01 -9.07603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53581e+04 -1.54600e+04 -1.26036e+05 3.13030e+04 -9.47335e+04 Temperature Pressure (bar) Constr. rmsd 2.99428e+02 5.55792e+01 2.09664e-04 DD step 12240999 load imb.: force 18.1% Step Time Lambda 12241000 244820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27993e+03 1.23949e+04 3.38022e+01 7.38750e+01 -9.05933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47723e+04 -1.53407e+04 -1.24924e+05 3.11123e+04 -9.38115e+04 Temperature Pressure (bar) Constr. rmsd 2.97604e+02 -3.20190e+01 1.96651e-04 DD step 12241499 load imb.: force 19.5% Step Time Lambda 12241500 244830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02351e+03 1.23147e+04 2.61959e+01 7.30590e+01 -9.10298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42843e+04 -1.51753e+04 -1.25052e+05 3.15831e+04 -9.34687e+04 Temperature Pressure (bar) Constr. rmsd 3.02108e+02 -4.52840e+00 1.96313e-04 DD step 12241999 load imb.: force 19.7% Step Time Lambda 12242000 244840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11685e+03 1.23197e+04 3.85333e+01 7.07164e+01 -9.11550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49862e+04 -1.52436e+04 -1.25839e+05 3.16625e+04 -9.41764e+04 Temperature Pressure (bar) Constr. rmsd 3.02868e+02 -2.12958e+01 1.94197e-04 DD step 12242499 load imb.: force 18.8% Step Time Lambda 12242500 244850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93704e+03 1.26038e+04 3.93777e+01 6.79407e+01 -9.10581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56045e+04 -1.53143e+04 -1.26329e+05 3.09394e+04 -9.53893e+04 Temperature Pressure (bar) Constr. rmsd 2.95950e+02 -3.64148e+00 2.03502e-04 DD step 12242999 load imb.: force 23.1% Step Time Lambda 12243000 244860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95204e+03 1.22868e+04 3.16502e+01 4.63600e+01 -9.05108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47238e+04 -1.51909e+04 -1.25109e+05 3.15709e+04 -9.35379e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 6.73873e+01 2.02137e-04 DD step 12243499 load imb.: force 20.2% Step Time Lambda 12243500 244870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17410e+03 1.23868e+04 4.46995e+01 5.14119e+01 -9.12913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47649e+04 -1.52999e+04 -1.25699e+05 3.10419e+04 -9.46571e+04 Temperature Pressure (bar) Constr. rmsd 2.96931e+02 3.59768e+01 1.93678e-04 DD step 12243999 load imb.: force 22.4% Step Time Lambda 12244000 244880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16337e+03 1.24138e+04 3.71123e+01 7.70323e+01 -9.02257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51621e+04 -1.53605e+04 -1.25057e+05 3.13413e+04 -9.37157e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 -1.16327e+01 1.96155e-04 DD step 12244499 load imb.: force 21.1% Step Time Lambda 12244500 244890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10099e+03 1.23234e+04 3.65337e+01 6.01407e+01 -9.10647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48597e+04 -1.52616e+04 -1.25665e+05 3.17680e+04 -9.38969e+04 Temperature Pressure (bar) Constr. rmsd 3.03876e+02 -3.72195e+01 1.94936e-04 DD step 12244999 load imb.: force 22.2% Step Time Lambda 12245000 244900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28556e+03 1.22264e+04 2.40174e+01 7.56657e+01 -9.11609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46354e+04 -1.52606e+04 -1.25445e+05 3.14774e+04 -9.39678e+04 Temperature Pressure (bar) Constr. rmsd 3.01097e+02 1.15327e+02 2.05454e-04 DD step 12245499 load imb.: force 21.0% Step Time Lambda 12245500 244910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06263e+03 1.22515e+04 2.91059e+01 9.05007e+01 -9.12382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46539e+04 -1.52626e+04 -1.25721e+05 3.10578e+04 -9.46633e+04 Temperature Pressure (bar) Constr. rmsd 2.97083e+02 -6.54755e+01 1.89344e-04 DD step 12245999 load imb.: force 20.4% Step Time Lambda 12246000 244920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04206e+03 1.21645e+04 2.11872e+01 6.14708e+01 -9.12334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44753e+04 -1.52216e+04 -1.25641e+05 3.14016e+04 -9.42394e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 -7.98570e+01 1.91046e-04 DD step 12246499 load imb.: force 18.5% Step Time Lambda 12246500 244930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88837e+03 1.24154e+04 3.05030e+01 6.72036e+01 -9.04099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47942e+04 -1.51994e+04 -1.25002e+05 3.14768e+04 -9.35252e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 -4.00180e+00 2.00831e-04 DD step 12246999 load imb.: force 20.2% Step Time Lambda 12247000 244940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97201e+03 1.22691e+04 2.71714e+01 5.76785e+01 -9.08653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46483e+04 -1.51317e+04 -1.25319e+05 3.11315e+04 -9.41878e+04 Temperature Pressure (bar) Constr. rmsd 2.97788e+02 -1.96476e+01 1.93972e-04 DD step 12247499 load imb.: force 18.6% Step Time Lambda 12247500 244950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13764e+03 1.21951e+04 2.05243e+01 5.79585e+01 -9.18064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47661e+04 -1.52794e+04 -1.26441e+05 3.15126e+04 -9.49280e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 3.64248e+01 1.98875e-04 DD step 12247999 load imb.: force 16.9% Step Time Lambda 12248000 244960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10222e+03 1.21112e+04 3.24802e+01 5.45635e+01 -9.12923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41553e+04 -1.50585e+04 -1.25206e+05 3.14752e+04 -9.37304e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 -2.95393e+00 1.92306e-04 DD step 12248499 load imb.: force 17.6% Step Time Lambda 12248500 244970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71582e+03 1.21793e+04 3.39975e+01 5.69031e+01 -9.04848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47589e+04 -1.51258e+04 -1.25383e+05 3.13669e+04 -9.40165e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 2.57437e-01 2.00182e-04 DD step 12248999 load imb.: force 18.1% Step Time Lambda 12249000 244980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11819e+03 1.20696e+04 3.81228e+01 7.37040e+01 -9.13500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50185e+04 -1.51199e+04 -1.26189e+05 3.12094e+04 -9.49794e+04 Temperature Pressure (bar) Constr. rmsd 2.98533e+02 3.53477e+01 1.85586e-04 DD step 12249499 load imb.: force 21.3% Step Time Lambda 12249500 244990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14481e+03 1.21590e+04 2.52020e+01 6.48622e+01 -9.09462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42351e+04 -1.50003e+04 -1.24788e+05 3.14896e+04 -9.32982e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 -2.04516e+01 1.94426e-04 DD step 12249999 load imb.: force 19.1% Step Time Lambda 12250000 245000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04625e+03 1.23116e+04 3.46303e+01 6.47744e+01 -9.12654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42916e+04 -1.52302e+04 -1.25330e+05 3.14665e+04 -9.38634e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 4.14189e+01 1.86343e-04 DD step 12250499 load imb.: force 18.1% Step Time Lambda 12250500 245010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13141e+03 1.21842e+04 3.54913e+01 5.20995e+01 -9.09476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48154e+04 -1.52875e+04 -1.25647e+05 3.12064e+04 -9.44409e+04 Temperature Pressure (bar) Constr. rmsd 2.98505e+02 1.42389e+01 1.96691e-04 DD step 12250999 load imb.: force 18.7% Step Time Lambda 12251000 245020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90782e+03 1.24596e+04 2.82232e+01 5.87533e+01 -9.08703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50678e+04 -1.53249e+04 -1.25809e+05 3.11004e+04 -9.47083e+04 Temperature Pressure (bar) Constr. rmsd 2.97491e+02 -1.96413e+01 1.98423e-04 DD step 12251499 load imb.: force 19.3% Step Time Lambda 12251500 245030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15305e+03 1.22577e+04 3.23644e+01 5.36751e+01 -9.11376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45072e+04 -1.52197e+04 -1.25368e+05 3.13967e+04 -9.39710e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 7.10215e+01 1.93686e-04 DD step 12251999 load imb.: force 19.3% Step Time Lambda 12252000 245040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08169e+03 1.23608e+04 3.83457e+01 4.49420e+01 -9.11568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50385e+04 -1.52706e+04 -1.25940e+05 3.12344e+04 -9.47058e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 -4.79607e+01 1.88744e-04 DD step 12252499 load imb.: force 20.0% Step Time Lambda 12252500 245050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17089e+03 1.24471e+04 3.35334e+01 5.71745e+01 -9.14632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51354e+04 -1.53466e+04 -1.26236e+05 3.14246e+04 -9.48118e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 4.26751e+01 2.04293e-04 DD step 12252999 load imb.: force 20.4% Step Time Lambda 12253000 245060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15917e+03 1.21435e+04 4.37351e+01 6.99842e+01 -9.07450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44948e+04 -1.53240e+04 -1.25147e+05 3.11372e+04 -9.40103e+04 Temperature Pressure (bar) Constr. rmsd 2.97842e+02 6.94938e+00 1.81584e-04 DD step 12253499 load imb.: force 20.3% Step Time Lambda 12253500 245070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08024e+03 1.22442e+04 4.91424e+01 8.12550e+01 -9.10142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44869e+04 -1.51993e+04 -1.25246e+05 3.16645e+04 -9.35811e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 -9.76463e+01 1.96365e-04 DD step 12253999 load imb.: force 18.2% Step Time Lambda 12254000 245080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08399e+03 1.21622e+04 3.80783e+01 7.35707e+01 -9.11515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43408e+04 -1.53188e+04 -1.25453e+05 3.13748e+04 -9.40784e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 -5.71184e+00 1.90282e-04 DD step 12254499 load imb.: force 22.1% Step Time Lambda 12254500 245090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02161e+03 1.22882e+04 3.18164e+01 4.47054e+01 -9.10044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51822e+04 -1.52736e+04 -1.26074e+05 3.12717e+04 -9.48022e+04 Temperature Pressure (bar) Constr. rmsd 2.99129e+02 1.12176e+02 2.01377e-04 DD step 12254999 load imb.: force 18.7% Step Time Lambda 12255000 245100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12955e+03 1.21125e+04 5.34629e+01 6.07904e+01 -9.08152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48108e+04 -1.51574e+04 -1.25427e+05 3.14802e+04 -9.39469e+04 Temperature Pressure (bar) Constr. rmsd 3.01123e+02 9.10424e+00 1.94493e-04 DD step 12255499 load imb.: force 18.4% Step Time Lambda 12255500 245110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14012e+03 1.23033e+04 3.78738e+01 7.13309e+01 -9.11562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49180e+04 -1.52510e+04 -1.25773e+05 3.13632e+04 -9.44093e+04 Temperature Pressure (bar) Constr. rmsd 3.00005e+02 2.59996e+01 2.03018e-04 DD step 12255999 load imb.: force 17.3% Step Time Lambda 12256000 245120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18671e+03 1.23776e+04 3.94594e+01 5.05485e+01 -9.06506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58829e+04 -1.54303e+04 -1.26310e+05 3.14172e+04 -9.48923e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 4.05575e+01 2.01761e-04 DD step 12256499 load imb.: force 17.9% Step Time Lambda 12256500 245130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15104e+03 1.21381e+04 2.45266e+01 9.57970e+01 -9.11496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45264e+04 -1.51515e+04 -1.25418e+05 3.14342e+04 -9.39839e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 -6.28725e+01 1.96340e-04 DD step 12256999 load imb.: force 17.9% Step Time Lambda 12257000 245140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22797e+03 1.21799e+04 3.02244e+01 6.69013e+01 -9.12356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47724e+04 -1.52973e+04 -1.25800e+05 3.14634e+04 -9.43369e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 -3.36481e+01 2.03097e-04 DD step 12257499 load imb.: force 20.4% Step Time Lambda 12257500 245150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18433e+03 1.23375e+04 2.30301e+01 6.16003e+01 -9.08301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52456e+04 -1.53436e+04 -1.25813e+05 3.12646e+04 -9.45482e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 2.89827e+00 1.97985e-04 DD step 12257999 load imb.: force 21.2% Step Time Lambda 12258000 245160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08252e+03 1.22852e+04 2.04736e+01 5.11855e+01 -9.09197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51246e+04 -1.53799e+04 -1.25985e+05 3.14297e+04 -9.45551e+04 Temperature Pressure (bar) Constr. rmsd 3.00640e+02 -3.70311e+00 1.91203e-04 DD step 12258499 load imb.: force 17.7% Step Time Lambda 12258500 245170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12054e+03 1.21456e+04 4.25079e+01 4.76363e+01 -9.11025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49976e+04 -1.52779e+04 -1.26022e+05 3.12988e+04 -9.47230e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 -1.36836e+01 1.98403e-04 DD step 12258999 load imb.: force 23.1% Step Time Lambda 12259000 245180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15678e+03 1.22659e+04 3.12706e+01 6.03895e+01 -9.12143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47912e+04 -1.52212e+04 -1.25712e+05 3.13028e+04 -9.44095e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 -1.77068e+01 2.01796e-04 DD step 12259499 load imb.: force 21.6% Step Time Lambda 12259500 245190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02226e+03 1.21121e+04 4.47183e+01 7.87901e+01 -9.11001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45880e+04 -1.52142e+04 -1.25645e+05 3.12557e+04 -9.43888e+04 Temperature Pressure (bar) Constr. rmsd 2.98976e+02 -6.44609e+01 1.86120e-04 DD step 12259999 load imb.: force 17.3% Step Time Lambda 12260000 245200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13026e+03 1.23978e+04 3.08378e+01 6.27305e+01 -9.11015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44130e+04 -1.52629e+04 -1.25156e+05 3.13002e+04 -9.38556e+04 Temperature Pressure (bar) Constr. rmsd 2.99401e+02 3.96453e+01 1.90210e-04 DD step 12260499 load imb.: force 19.5% Step Time Lambda 12260500 245210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16218e+03 1.22724e+04 3.14660e+01 6.23883e+01 -9.13617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47802e+04 -1.53007e+04 -1.25914e+05 3.16058e+04 -9.43084e+04 Temperature Pressure (bar) Constr. rmsd 3.02325e+02 -9.51684e+01 2.03125e-04 DD step 12260999 load imb.: force 18.9% Step Time Lambda 12261000 245220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91807e+03 1.20475e+04 2.15928e+01 7.89290e+01 -9.16944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37731e+04 -1.49870e+04 -1.25389e+05 3.10366e+04 -9.43519e+04 Temperature Pressure (bar) Constr. rmsd 2.96880e+02 -3.01966e+01 1.92248e-04 DD step 12261499 load imb.: force 16.9% Step Time Lambda 12261500 245230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08935e+03 1.20034e+04 1.95872e+01 8.23953e+01 -9.16256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43596e+04 -1.50604e+04 -1.25851e+05 3.18271e+04 -9.40237e+04 Temperature Pressure (bar) Constr. rmsd 3.04442e+02 -2.40176e+01 1.95654e-04 DD step 12261999 load imb.: force 18.4% Step Time Lambda 12262000 245240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14620e+03 1.24277e+04 1.73874e+01 5.63235e+01 -9.13150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47271e+04 -1.53788e+04 -1.25773e+05 3.09265e+04 -9.48467e+04 Temperature Pressure (bar) Constr. rmsd 2.95827e+02 -1.57842e+00 1.90490e-04 DD step 12262499 load imb.: force 19.7% Step Time Lambda 12262500 245250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04145e+03 1.23322e+04 2.17450e+01 5.62812e+01 -9.10283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55952e+04 -1.52484e+04 -1.26420e+05 3.10748e+04 -9.53454e+04 Temperature Pressure (bar) Constr. rmsd 2.97245e+02 6.36106e+01 2.01341e-04 DD step 12262999 load imb.: force 18.4% Step Time Lambda 12263000 245260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03347e+03 1.21381e+04 3.51740e+01 4.55030e+01 -9.12161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48787e+04 -1.52111e+04 -1.26054e+05 3.15883e+04 -9.44654e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 -4.54589e+01 1.94237e-04 DD step 12263499 load imb.: force 19.1% Step Time Lambda 12263500 245270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01946e+03 1.23070e+04 4.22026e+01 7.38435e+01 -9.11039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53121e+04 -1.53542e+04 -1.26328e+05 3.15573e+04 -9.47705e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 7.81065e+01 1.97501e-04 DD step 12263999 load imb.: force 20.5% Step Time Lambda 12264000 245280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99575e+03 1.23084e+04 3.45229e+01 5.19983e+01 -9.13080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46919e+04 -1.52118e+04 -1.25821e+05 3.19405e+04 -9.38806e+04 Temperature Pressure (bar) Constr. rmsd 3.05526e+02 5.92857e+01 2.00083e-04 DD step 12264499 load imb.: force 18.9% Step Time Lambda 12264500 245290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08130e+03 1.21992e+04 3.11751e+01 7.11359e+01 -9.05345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51338e+04 -1.53347e+04 -1.25620e+05 3.10198e+04 -9.46005e+04 Temperature Pressure (bar) Constr. rmsd 2.96719e+02 5.47174e+01 1.92405e-04 DD step 12264999 load imb.: force 16.4% Step Time Lambda 12265000 245300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20013e+03 1.23051e+04 2.91960e+01 5.28331e+01 -9.13417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46040e+04 -1.52350e+04 -1.25593e+05 3.14614e+04 -9.41320e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 8.69977e+00 1.87026e-04 DD step 12265499 load imb.: force 18.4% Step Time Lambda 12265500 245310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86128e+03 1.22058e+04 3.70234e+01 5.83273e+01 -9.11139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51166e+04 -1.52415e+04 -1.26310e+05 3.11867e+04 -9.51228e+04 Temperature Pressure (bar) Constr. rmsd 2.98316e+02 -1.03516e+00 1.91805e-04 DD step 12265999 load imb.: force 19.7% Step Time Lambda 12266000 245320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19140e+03 1.22906e+04 2.24768e+01 6.13195e+01 -9.07915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51930e+04 -1.53871e+04 -1.25806e+05 3.12707e+04 -9.45351e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 1.47984e+01 1.97328e-04 DD step 12266499 load imb.: force 20.8% Step Time Lambda 12266500 245330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09521e+03 1.23548e+04 2.36259e+01 5.17466e+01 -9.05180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52253e+04 -1.54077e+04 -1.25626e+05 3.12528e+04 -9.43728e+04 Temperature Pressure (bar) Constr. rmsd 2.98948e+02 4.78772e+01 1.93980e-04 DD step 12266999 load imb.: force 22.2% Step Time Lambda 12267000 245340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95976e+03 1.24701e+04 3.19909e+01 8.55030e+01 -9.09154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50635e+04 -1.52770e+04 -1.25709e+05 3.12603e+04 -9.44483e+04 Temperature Pressure (bar) Constr. rmsd 2.99020e+02 -1.19549e+02 1.93194e-04 DD step 12267499 load imb.: force 17.3% Step Time Lambda 12267500 245350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07061e+03 1.23643e+04 3.97507e+01 6.06096e+01 -9.09197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49352e+04 -1.51757e+04 -1.25495e+05 3.10458e+04 -9.44495e+04 Temperature Pressure (bar) Constr. rmsd 2.96968e+02 -3.79162e+01 1.99233e-04 DD step 12267999 load imb.: force 17.8% Step Time Lambda 12268000 245360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92130e+03 1.22931e+04 1.90433e+01 7.23526e+01 -9.04931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47743e+04 -1.52575e+04 -1.25219e+05 3.16462e+04 -9.35729e+04 Temperature Pressure (bar) Constr. rmsd 3.02711e+02 3.74984e+01 1.92524e-04 DD step 12268499 load imb.: force 20.1% Step Time Lambda 12268500 245370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08085e+03 1.23327e+04 3.36063e+01 5.38748e+01 -9.13682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46484e+04 -1.52256e+04 -1.25741e+05 3.13066e+04 -9.44346e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 -1.84364e+01 1.93247e-04 DD step 12268999 load imb.: force 21.0% Step Time Lambda 12269000 245380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18089e+03 1.21967e+04 2.35182e+01 5.87283e+01 -9.12945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45050e+04 -1.53770e+04 -1.25717e+05 3.16729e+04 -9.40438e+04 Temperature Pressure (bar) Constr. rmsd 3.02967e+02 -2.19300e+00 1.95493e-04 DD step 12269499 load imb.: force 17.7% Step Time Lambda 12269500 245390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19231e+03 1.21483e+04 3.64317e+01 7.51773e+01 -9.13825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44845e+04 -1.51774e+04 -1.25592e+05 3.14668e+04 -9.41254e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 -1.40450e+01 1.91028e-04 DD step 12269999 load imb.: force 21.6% Step Time Lambda 12270000 245400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21749e+03 1.23474e+04 1.99312e+01 5.59884e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44684e+04 -1.52925e+04 -1.25414e+05 3.16132e+04 -9.38011e+04 Temperature Pressure (bar) Constr. rmsd 3.02396e+02 -5.80251e+01 1.94169e-04 DD step 12270499 load imb.: force 17.1% Step Time Lambda 12270500 245410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05654e+03 1.23356e+04 1.07703e+01 6.65750e+01 -9.11509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44210e+04 -1.52784e+04 -1.25381e+05 3.18079e+04 -9.35730e+04 Temperature Pressure (bar) Constr. rmsd 3.04258e+02 -1.20339e+02 1.93059e-04 DD step 12270999 load imb.: force 21.1% Step Time Lambda 12271000 245420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97822e+03 1.22472e+04 2.99075e+01 8.65557e+01 -9.10112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50227e+04 -1.53242e+04 -1.26016e+05 3.11401e+04 -9.48760e+04 Temperature Pressure (bar) Constr. rmsd 2.97871e+02 -4.50438e+01 1.91394e-04 DD step 12271499 load imb.: force 21.0% Step Time Lambda 12271500 245430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19551e+03 1.24225e+04 2.20656e+01 6.44292e+01 -9.05145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55947e+04 -1.53897e+04 -1.25794e+05 3.07781e+04 -9.50162e+04 Temperature Pressure (bar) Constr. rmsd 2.94408e+02 -2.16684e+01 1.88266e-04 DD step 12271999 load imb.: force 18.1% Step Time Lambda 12272000 245440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22273e+03 1.24286e+04 3.43199e+01 7.22921e+01 -9.14272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52824e+04 -1.54539e+04 -1.26406e+05 3.10001e+04 -9.54054e+04 Temperature Pressure (bar) Constr. rmsd 2.96531e+02 -8.74606e+00 1.94375e-04 DD step 12272499 load imb.: force 19.8% Step Time Lambda 12272500 245450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17496e+03 1.23913e+04 3.82211e+01 6.35867e+01 -9.08016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49455e+04 -1.54686e+04 -1.25548e+05 3.14827e+04 -9.40649e+04 Temperature Pressure (bar) Constr. rmsd 3.01147e+02 -6.38213e+00 2.03771e-04 DD step 12272999 load imb.: force 19.8% Step Time Lambda 12273000 245460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12433e+03 1.21370e+04 4.37956e+01 6.03452e+01 -9.14325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48567e+04 -1.53443e+04 -1.26268e+05 3.16292e+04 -9.46389e+04 Temperature Pressure (bar) Constr. rmsd 3.02548e+02 2.31328e+01 1.86906e-04 DD step 12273499 load imb.: force 18.7% Step Time Lambda 12273500 245470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92035e+03 1.21445e+04 2.31133e+01 4.95002e+01 -9.07434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47124e+04 -1.51246e+04 -1.25443e+05 3.12428e+04 -9.42001e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 3.47524e+01 2.01781e-04 DD step 12273999 load imb.: force 20.4% Step Time Lambda 12274000 245480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10241e+03 1.24691e+04 2.65672e+01 7.61336e+01 -9.09077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53805e+04 -1.54994e+04 -1.26114e+05 3.10482e+04 -9.50653e+04 Temperature Pressure (bar) Constr. rmsd 2.96991e+02 -2.14411e+01 1.96619e-04 DD step 12274499 load imb.: force 17.5% Step Time Lambda 12274500 245490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11199e+03 1.22877e+04 2.59858e+01 5.58002e+01 -9.10662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51166e+04 -1.52808e+04 -1.25982e+05 3.15037e+04 -9.44784e+04 Temperature Pressure (bar) Constr. rmsd 3.01348e+02 9.25437e+01 1.97120e-04 DD step 12274999 load imb.: force 19.7% Step Time Lambda 12275000 245500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00009e+03 1.24094e+04 4.45656e+01 6.41691e+01 -9.12253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45415e+04 -1.52914e+04 -1.25540e+05 3.13656e+04 -9.41744e+04 Temperature Pressure (bar) Constr. rmsd 3.00027e+02 2.33128e+01 1.95264e-04 DD step 12275499 load imb.: force 19.6% Step Time Lambda 12275500 245510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00737e+03 1.23713e+04 1.99367e+01 7.29247e+01 -9.10913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51167e+04 -1.53517e+04 -1.26088e+05 3.14877e+04 -9.46004e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 -3.38618e+01 1.97992e-04 DD step 12275999 load imb.: force 17.9% Step Time Lambda 12276000 245520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23449e+03 1.22516e+04 2.27954e+01 4.70404e+01 -9.17503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47218e+04 -1.52995e+04 -1.26216e+05 3.14778e+04 -9.47378e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 -5.95288e+00 2.03848e-04 DD step 12276499 load imb.: force 18.0% Step Time Lambda 12276500 245530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25039e+03 1.21857e+04 3.98752e+01 4.49072e+01 -9.11766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49929e+04 -1.52922e+04 -1.25941e+05 3.16005e+04 -9.43403e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 2.23564e+00 2.12484e-04 DD step 12276999 load imb.: force 16.7% Step Time Lambda 12277000 245540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93790e+03 1.22756e+04 1.97381e+01 5.38265e+01 -9.05818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51768e+04 -1.52154e+04 -1.25687e+05 3.11002e+04 -9.45868e+04 Temperature Pressure (bar) Constr. rmsd 2.97488e+02 2.06995e+01 1.84754e-04 DD step 12277499 load imb.: force 16.8% Step Time Lambda 12277500 245550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06663e+03 1.22459e+04 2.77298e+01 3.10374e+01 -9.10749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45786e+04 -1.51901e+04 -1.25472e+05 3.12290e+04 -9.42433e+04 Temperature Pressure (bar) Constr. rmsd 2.98721e+02 -1.33379e+01 1.90987e-04 DD step 12277999 load imb.: force 18.3% Step Time Lambda 12278000 245560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08575e+03 1.21907e+04 2.60887e+01 6.58063e+01 -9.14492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48904e+04 -1.52116e+04 -1.26183e+05 3.13911e+04 -9.47917e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 1.57464e+01 1.92613e-04 DD step 12278499 load imb.: force 18.9% Step Time Lambda 12278500 245570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05104e+03 1.22764e+04 4.81392e+01 4.90672e+01 -9.09482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48214e+04 -1.53356e+04 -1.25681e+05 3.18764e+04 -9.38042e+04 Temperature Pressure (bar) Constr. rmsd 3.04913e+02 -1.69030e+01 2.00402e-04 DD step 12278999 load imb.: force 18.2% Step Time Lambda 12279000 245580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86872e+03 1.22164e+04 4.86705e+01 5.78778e+01 -9.07429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53169e+04 -1.51310e+04 -1.25999e+05 3.12549e+04 -9.47441e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 7.12864e+01 1.96730e-04 DD step 12279499 load imb.: force 16.3% Step Time Lambda 12279500 245590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96320e+03 1.24392e+04 2.74673e+01 5.51799e+01 -9.09086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46588e+04 -1.52841e+04 -1.25367e+05 3.10335e+04 -9.43330e+04 Temperature Pressure (bar) Constr. rmsd 2.96851e+02 2.60344e+00 1.85050e-04 DD step 12279999 load imb.: force 22.6% Step Time Lambda 12280000 245600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01393e+03 1.21236e+04 1.90596e+01 7.78004e+01 -9.08064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45078e+04 -1.50192e+04 -1.25099e+05 3.10398e+04 -9.40592e+04 Temperature Pressure (bar) Constr. rmsd 2.96911e+02 7.24018e+01 1.90856e-04 DD step 12280499 load imb.: force 18.0% Step Time Lambda 12280500 245610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20852e+03 1.20732e+04 2.91623e+01 5.75183e+01 -9.10379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43508e+04 -1.51462e+04 -1.25166e+05 3.13738e+04 -9.37927e+04 Temperature Pressure (bar) Constr. rmsd 3.00105e+02 -4.64925e+01 1.87695e-04 DD step 12280999 load imb.: force 16.9% Step Time Lambda 12281000 245620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09034e+03 1.20828e+04 3.28775e+01 7.94174e+01 -9.08004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45831e+04 -1.51150e+04 -1.25213e+05 3.15210e+04 -9.36920e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 1.25513e+02 2.06230e-04 DD step 12281499 load imb.: force 17.5% Step Time Lambda 12281500 245630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09180e+03 1.22295e+04 2.49202e+01 5.40033e+01 -8.99090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53919e+04 -1.52236e+04 -1.25124e+05 3.14753e+04 -9.36491e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 7.85258e+01 1.99867e-04 DD step 12281999 load imb.: force 19.8% Step Time Lambda 12282000 245640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14040e+03 1.22018e+04 3.09939e+01 5.20926e+01 -9.17142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46260e+04 -1.51840e+04 -1.26099e+05 3.12365e+04 -9.48625e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 2.18481e+01 1.88239e-04 DD step 12282499 load imb.: force 19.0% Step Time Lambda 12282500 245650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94437e+03 1.22490e+04 3.19299e+01 5.49069e+01 -9.07536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48768e+04 -1.52363e+04 -1.25586e+05 3.18476e+04 -9.37389e+04 Temperature Pressure (bar) Constr. rmsd 3.04638e+02 3.45044e+01 2.09186e-04 DD step 12282999 load imb.: force 17.7% Step Time Lambda 12283000 245660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16821e+03 1.22608e+04 2.77853e+01 5.98143e+01 -9.06962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52990e+04 -1.51466e+04 -1.25625e+05 3.08648e+04 -9.47603e+04 Temperature Pressure (bar) Constr. rmsd 2.95237e+02 3.85664e+01 1.91655e-04 DD step 12283499 load imb.: force 19.0% Step Time Lambda 12283500 245670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05606e+03 1.24371e+04 3.04870e+01 6.31748e+01 -9.11974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42996e+04 -1.52272e+04 -1.25137e+05 3.12926e+04 -9.38447e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 -5.59314e+01 2.01511e-04 DD step 12283999 load imb.: force 19.1% Step Time Lambda 12284000 245680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08348e+03 1.22663e+04 4.18010e+01 4.70951e+01 -9.04813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45327e+04 -1.51414e+04 -1.24717e+05 3.12837e+04 -9.34330e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 6.25862e+01 2.00483e-04 DD step 12284499 load imb.: force 17.1% Step Time Lambda 12284500 245690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02883e+03 1.21038e+04 3.97503e+01 4.15175e+01 -9.09615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46670e+04 -1.51952e+04 -1.25610e+05 3.11793e+04 -9.44305e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 8.45994e+00 1.87813e-04 DD step 12284999 load imb.: force 18.3% Step Time Lambda 12285000 245700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14921e+03 1.18847e+04 2.61363e+01 7.07494e+01 -9.09761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45073e+04 -1.51767e+04 -1.25529e+05 3.18432e+04 -9.36861e+04 Temperature Pressure (bar) Constr. rmsd 3.04596e+02 9.64075e+00 1.95968e-04 DD step 12285499 load imb.: force 17.6% Step Time Lambda 12285500 245710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07556e+03 1.23481e+04 2.11616e+01 8.00387e+01 -9.01499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50470e+04 -1.52632e+04 -1.24935e+05 3.11806e+04 -9.37545e+04 Temperature Pressure (bar) Constr. rmsd 2.98258e+02 3.54703e+01 1.88923e-04 DD step 12285999 load imb.: force 17.7% Step Time Lambda 12286000 245720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12354e+03 1.22239e+04 1.93036e+01 5.52194e+01 -9.10453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45519e+04 -1.53401e+04 -1.25515e+05 3.13286e+04 -9.41868e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 3.99791e+01 2.08459e-04 DD step 12286499 load imb.: force 18.6% Step Time Lambda 12286500 245730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14605e+03 1.20534e+04 2.51720e+01 7.42425e+01 -9.11524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46641e+04 -1.52103e+04 -1.25728e+05 3.10413e+04 -9.46866e+04 Temperature Pressure (bar) Constr. rmsd 2.96925e+02 -4.22194e+01 1.93928e-04 DD step 12286999 load imb.: force 17.6% Step Time Lambda 12287000 245740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10156e+03 1.22071e+04 2.00572e+01 6.35470e+01 -9.13597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50660e+04 -1.52864e+04 -1.26320e+05 3.13944e+04 -9.49255e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 -5.12613e+01 1.84979e-04 DD step 12287499 load imb.: force 16.1% Step Time Lambda 12287500 245750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10619e+03 1.23727e+04 2.27546e+01 8.40958e+01 -9.10606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48070e+04 -1.53459e+04 -1.25628e+05 3.12204e+04 -9.44074e+04 Temperature Pressure (bar) Constr. rmsd 2.98638e+02 -7.80053e+01 1.95100e-04 DD step 12287999 load imb.: force 20.6% Step Time Lambda 12288000 245760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04080e+03 1.21417e+04 2.90660e+01 6.81064e+01 -9.15437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43899e+04 -1.52089e+04 -1.25863e+05 3.14626e+04 -9.44002e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 2.82001e+01 2.06312e-04 DD step 12288499 load imb.: force 19.9% Step Time Lambda 12288500 245770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09973e+03 1.22738e+04 2.50390e+01 5.89032e+01 -9.13716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52482e+04 -1.52855e+04 -1.26448e+05 3.13403e+04 -9.51076e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 9.25443e+01 1.94088e-04 DD step 12288999 load imb.: force 19.5% Step Time Lambda 12289000 245780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04839e+03 1.22843e+04 3.44396e+01 4.51133e+01 -9.06369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47002e+04 -1.52316e+04 -1.25156e+05 3.05114e+04 -9.46450e+04 Temperature Pressure (bar) Constr. rmsd 2.91857e+02 2.48291e+01 1.93439e-04 DD step 12289499 load imb.: force 17.1% Step Time Lambda 12289500 245790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95667e+03 1.22578e+04 2.58292e+01 8.50209e+01 -9.11564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47224e+04 -1.52988e+04 -1.25852e+05 3.16398e+04 -9.42125e+04 Temperature Pressure (bar) Constr. rmsd 3.02650e+02 -6.09203e+01 1.95711e-04 DD step 12289999 load imb.: force 19.1% Step Time Lambda 12290000 245800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19796e+03 1.20415e+04 2.39823e+01 6.73227e+01 -9.13190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44838e+04 -1.51072e+04 -1.25579e+05 3.15254e+04 -9.40537e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 1.36070e+00 1.93021e-04 DD step 12290499 load imb.: force 19.1% Step Time Lambda 12290500 245810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03465e+03 1.21712e+04 3.99931e+01 4.53866e+01 -9.09160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45072e+04 -1.51230e+04 -1.25255e+05 3.13175e+04 -9.39375e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 -7.66160e+01 1.80021e-04 DD step 12290999 load imb.: force 21.3% Step Time Lambda 12291000 245820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03922e+03 1.23919e+04 2.76892e+01 5.14947e+01 -9.15429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52140e+04 -1.54343e+04 -1.26681e+05 3.16468e+04 -9.50340e+04 Temperature Pressure (bar) Constr. rmsd 3.02717e+02 9.48973e+00 1.93888e-04 DD step 12291499 load imb.: force 19.4% Step Time Lambda 12291500 245830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06330e+03 1.23811e+04 2.66014e+01 6.13975e+01 -9.10312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56841e+04 -1.53812e+04 -1.26564e+05 3.14070e+04 -9.51571e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 4.18859e+01 2.00972e-04 DD step 12291999 load imb.: force 19.7% Step Time Lambda 12292000 245840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01560e+03 1.22139e+04 4.11583e+01 5.47134e+01 -9.18953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44626e+04 -1.51752e+04 -1.26208e+05 3.14059e+04 -9.48019e+04 Temperature Pressure (bar) Constr. rmsd 3.00413e+02 3.35742e+01 1.90851e-04 DD step 12292499 load imb.: force 20.8% Step Time Lambda 12292500 245850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13077e+03 1.22687e+04 3.58085e+01 6.43254e+01 -9.13704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49809e+04 -1.53894e+04 -1.26241e+05 3.12159e+04 -9.50253e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 3.65862e+01 1.94675e-04 DD step 12292999 load imb.: force 18.9% Step Time Lambda 12293000 245860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18638e+03 1.24294e+04 2.26080e+01 6.99088e+01 -9.13021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48767e+04 -1.53749e+04 -1.25845e+05 3.16697e+04 -9.41757e+04 Temperature Pressure (bar) Constr. rmsd 3.02936e+02 6.96259e+01 2.01360e-04 DD step 12293499 load imb.: force 19.8% Step Time Lambda 12293500 245870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10407e+03 1.21544e+04 2.64519e+01 6.38812e+01 -9.13131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47654e+04 -1.52344e+04 -1.25964e+05 3.16749e+04 -9.42892e+04 Temperature Pressure (bar) Constr. rmsd 3.02986e+02 -6.75525e+01 1.90481e-04 DD step 12293999 load imb.: force 23.6% Step Time Lambda 12294000 245880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05118e+03 1.24239e+04 5.19992e+01 6.40233e+01 -9.08873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51737e+04 -1.51907e+04 -1.25661e+05 3.13011e+04 -9.43596e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 -1.55793e+01 1.89779e-04 DD step 12294499 load imb.: force 17.9% Step Time Lambda 12294500 245890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98469e+03 1.21375e+04 2.24019e+01 8.35776e+01 -9.11127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44112e+04 -1.50900e+04 -1.25386e+05 3.14701e+04 -9.39157e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 8.55574e+00 1.95122e-04 DD step 12294999 load imb.: force 22.4% Step Time Lambda 12295000 245900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03637e+03 1.20226e+04 2.82642e+01 4.07937e+01 -9.13430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47176e+04 -1.51728e+04 -1.26105e+05 3.14196e+04 -9.46858e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 -5.65966e+01 1.94996e-04 DD step 12295499 load imb.: force 19.9% Step Time Lambda 12295500 245910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11559e+03 1.23650e+04 1.82715e+01 7.73460e+01 -9.03757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48502e+04 -1.51394e+04 -1.24789e+05 3.18435e+04 -9.29455e+04 Temperature Pressure (bar) Constr. rmsd 3.04599e+02 -8.74196e+01 2.01318e-04 DD step 12295999 load imb.: force 18.9% Step Time Lambda 12296000 245920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05374e+03 1.21631e+04 3.82831e+01 7.46471e+01 -9.12093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44879e+04 -1.51483e+04 -1.25516e+05 3.14396e+04 -9.40762e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 2.18775e+01 1.95336e-04 DD step 12296499 load imb.: force 20.1% Step Time Lambda 12296500 245930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07484e+03 1.21599e+04 3.92189e+01 6.45162e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49719e+04 -1.52196e+04 -1.25915e+05 3.15387e+04 -9.43764e+04 Temperature Pressure (bar) Constr. rmsd 3.01683e+02 -4.64855e+01 1.97547e-04 DD step 12296999 load imb.: force 19.9% Step Time Lambda 12297000 245940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47221e+03 1.22512e+04 3.59294e+01 5.79966e+01 -9.13811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45805e+04 -1.54857e+04 -1.25630e+05 3.17508e+04 -9.38791e+04 Temperature Pressure (bar) Constr. rmsd 3.03712e+02 1.03251e+02 2.01275e-04 DD step 12297499 load imb.: force 20.2% Step Time Lambda 12297500 245950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14639e+03 1.20631e+04 3.53586e+01 8.21057e+01 -9.09165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46045e+04 -1.51857e+04 -1.25380e+05 3.17471e+04 -9.36328e+04 Temperature Pressure (bar) Constr. rmsd 3.03676e+02 6.97911e+01 2.03025e-04 DD step 12297999 load imb.: force 17.9% Step Time Lambda 12298000 245960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08518e+03 1.21415e+04 3.21794e+01 5.18702e+01 -9.12539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41818e+04 -1.52117e+04 -1.25337e+05 3.08340e+04 -9.45026e+04 Temperature Pressure (bar) Constr. rmsd 2.94942e+02 1.00141e+01 1.98537e-04 DD step 12298499 load imb.: force 17.9% Step Time Lambda 12298500 245970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04604e+03 1.22422e+04 2.79429e+01 7.69452e+01 -9.14038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44178e+04 -1.50765e+04 -1.25505e+05 3.17922e+04 -9.37127e+04 Temperature Pressure (bar) Constr. rmsd 3.04108e+02 3.72597e+01 1.96116e-04 DD step 12298999 load imb.: force 21.1% Step Time Lambda 12299000 245980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10560e+03 1.19960e+04 2.90525e+01 8.05573e+01 -9.06373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43057e+04 -1.49962e+04 -1.24728e+05 3.09102e+04 -9.38179e+04 Temperature Pressure (bar) Constr. rmsd 2.95671e+02 2.47548e+01 1.88491e-04 DD step 12299499 load imb.: force 19.5% Step Time Lambda 12299500 245990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05951e+03 1.20585e+04 2.37310e+01 4.80384e+01 -9.08601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48479e+04 -1.52159e+04 -1.25734e+05 3.14783e+04 -9.42559e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 7.74497e+01 1.94442e-04 DD step 12299999 load imb.: force 20.7% Step Time Lambda 12300000 246000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08146e+03 1.21603e+04 3.05382e+01 6.66614e+01 -9.11046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43186e+04 -1.51752e+04 -1.25259e+05 3.18113e+04 -9.34481e+04 Temperature Pressure (bar) Constr. rmsd 3.04290e+02 9.99958e+00 2.01101e-04 DD step 12300499 load imb.: force 22.3% Step Time Lambda 12300500 246010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17632e+03 1.20708e+04 5.33551e+01 4.56980e+01 -9.11887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42994e+04 -1.52620e+04 -1.25404e+05 3.16884e+04 -9.37155e+04 Temperature Pressure (bar) Constr. rmsd 3.03115e+02 -3.33744e+01 1.92297e-04 DD step 12300999 load imb.: force 18.4% Step Time Lambda 12301000 246020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00738e+03 1.22550e+04 3.17688e+01 7.23505e+01 -9.06274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48244e+04 -1.51846e+04 -1.25270e+05 3.11779e+04 -9.40922e+04 Temperature Pressure (bar) Constr. rmsd 2.98231e+02 1.40123e+01 1.95693e-04 DD step 12301499 load imb.: force 22.1% Step Time Lambda 12301500 246030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22074e+03 1.24170e+04 4.63539e+01 6.53004e+01 -9.14387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45729e+04 -1.52881e+04 -1.25550e+05 3.18208e+04 -9.37296e+04 Temperature Pressure (bar) Constr. rmsd 3.04381e+02 -2.43903e+01 2.04590e-04 DD step 12301999 load imb.: force 17.2% Step Time Lambda 12302000 246040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10764e+03 1.22330e+04 3.88453e+01 6.40803e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42921e+04 -1.51035e+04 -1.25014e+05 3.14375e+04 -9.35767e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 1.08359e+02 1.95044e-04 DD step 12302499 load imb.: force 20.3% Step Time Lambda 12302500 246050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16045e+03 1.22874e+04 3.78785e+01 6.28720e+01 -9.10233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44338e+04 -1.52174e+04 -1.25126e+05 3.12763e+04 -9.38496e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 2.99117e+01 1.93364e-04 DD step 12302999 load imb.: force 22.3% Step Time Lambda 12303000 246060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20727e+03 1.23184e+04 2.99791e+01 6.36608e+01 -9.13230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44962e+04 -1.52827e+04 -1.25483e+05 3.13479e+04 -9.41348e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 -4.77204e+01 1.93639e-04 DD step 12303499 load imb.: force 21.5% Step Time Lambda 12303500 246070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24199e+03 1.21471e+04 3.99471e+01 4.70713e+01 -9.07480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50120e+04 -1.52799e+04 -1.25564e+05 3.10796e+04 -9.44843e+04 Temperature Pressure (bar) Constr. rmsd 2.97292e+02 2.56323e+01 1.87552e-04 DD step 12303999 load imb.: force 18.5% Step Time Lambda 12304000 246080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86301e+03 1.25231e+04 3.85080e+01 7.06427e+01 -9.10541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50934e+04 -1.52927e+04 -1.25945e+05 3.12909e+04 -9.46540e+04 Temperature Pressure (bar) Constr. rmsd 2.99313e+02 5.61178e+00 1.87808e-04 DD step 12304499 load imb.: force 18.4% Step Time Lambda 12304500 246090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09511e+03 1.20370e+04 2.32392e+01 7.44873e+01 -9.09142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48175e+04 -1.51781e+04 -1.25680e+05 3.12941e+04 -9.43858e+04 Temperature Pressure (bar) Constr. rmsd 2.99344e+02 2.08689e+01 1.94913e-04 DD step 12304999 load imb.: force 19.7% Step Time Lambda 12305000 246100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12175e+03 1.22985e+04 3.11713e+01 6.68439e+01 -9.10908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44659e+04 -1.51653e+04 -1.25204e+05 3.16834e+04 -9.35203e+04 Temperature Pressure (bar) Constr. rmsd 3.03067e+02 8.89757e+01 1.99527e-04 DD step 12305499 load imb.: force 19.1% Step Time Lambda 12305500 246110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21507e+03 1.22588e+04 3.80163e+01 8.50408e+01 -9.16330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50132e+04 -1.53230e+04 -1.26372e+05 3.14214e+04 -9.49508e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 -8.04955e+00 2.13859e-04 DD step 12305999 load imb.: force 18.5% Step Time Lambda 12306000 246120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02020e+03 1.22237e+04 4.57329e+01 6.78362e+01 -9.08215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50452e+04 -1.52749e+04 -1.25784e+05 3.13590e+04 -9.44251e+04 Temperature Pressure (bar) Constr. rmsd 2.99964e+02 4.41544e+00 2.01567e-04 DD step 12306499 load imb.: force 18.1% Step Time Lambda 12306500 246130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95596e+03 1.23063e+04 3.34160e+01 6.05460e+01 -9.10908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45954e+04 -1.52414e+04 -1.25571e+05 3.09229e+04 -9.46486e+04 Temperature Pressure (bar) Constr. rmsd 2.95792e+02 -7.83446e+01 1.94543e-04 DD step 12306999 load imb.: force 22.2% Step Time Lambda 12307000 246140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97255e+03 1.24884e+04 2.76579e+01 5.48081e+01 -9.15109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54613e+04 -1.53148e+04 -1.26744e+05 3.15471e+04 -9.51965e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 3.24281e+00 2.01668e-04 DD step 12307499 load imb.: force 19.9% Step Time Lambda 12307500 246150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95692e+03 1.23471e+04 1.95056e+01 9.84028e+01 -9.06396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50267e+04 -1.53336e+04 -1.25578e+05 3.10099e+04 -9.45680e+04 Temperature Pressure (bar) Constr. rmsd 2.96625e+02 -1.18082e+01 1.94494e-04 DD step 12307999 load imb.: force 17.6% Step Time Lambda 12308000 246160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99725e+03 1.22570e+04 2.97964e+01 5.41159e+01 -9.12112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52688e+04 -1.51962e+04 -1.26338e+05 3.18409e+04 -9.44970e+04 Temperature Pressure (bar) Constr. rmsd 3.04574e+02 1.05719e+01 1.93582e-04 DD step 12308499 load imb.: force 20.3% Step Time Lambda 12308500 246170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11829e+03 1.23076e+04 4.38781e+01 6.88015e+01 -9.19717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46354e+04 -1.52656e+04 -1.26334e+05 3.11930e+04 -9.51411e+04 Temperature Pressure (bar) Constr. rmsd 2.98376e+02 -1.14827e+00 1.93414e-04 DD step 12308999 load imb.: force 19.7% Step Time Lambda 12309000 246180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03406e+03 1.24555e+04 2.15275e+01 6.07185e+01 -9.09832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51482e+04 -1.53867e+04 -1.25946e+05 3.14406e+04 -9.45057e+04 Temperature Pressure (bar) Constr. rmsd 3.00745e+02 -5.31292e+01 1.99169e-04 DD step 12309499 load imb.: force 17.9% Step Time Lambda 12309500 246190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96428e+03 1.21845e+04 4.32898e+01 8.43930e+01 -9.12908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46922e+04 -1.51615e+04 -1.25868e+05 3.12191e+04 -9.46490e+04 Temperature Pressure (bar) Constr. rmsd 2.98626e+02 3.47229e+01 1.86379e-04 DD step 12309999 load imb.: force 17.7% Step Time Lambda 12310000 246200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19131e+03 1.23238e+04 3.39780e+01 5.28912e+01 -9.10101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45437e+04 -1.53993e+04 -1.25351e+05 3.09002e+04 -9.44510e+04 Temperature Pressure (bar) Constr. rmsd 2.95575e+02 1.87290e+00 1.96077e-04 DD step 12310499 load imb.: force 17.3% Step Time Lambda 12310500 246210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23515e+03 1.23524e+04 3.36338e+01 7.00278e+01 -9.14715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51257e+04 -1.53939e+04 -1.26300e+05 3.15087e+04 -9.47912e+04 Temperature Pressure (bar) Constr. rmsd 3.01396e+02 -7.32667e+01 1.92803e-04 DD step 12310999 load imb.: force 20.0% Step Time Lambda 12311000 246220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06240e+03 1.22681e+04 3.75892e+01 4.82188e+01 -9.11137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48686e+04 -1.51862e+04 -1.25752e+05 3.15564e+04 -9.41957e+04 Temperature Pressure (bar) Constr. rmsd 3.01853e+02 -2.98916e+01 1.89422e-04 DD step 12311499 load imb.: force 21.2% Step Time Lambda 12311500 246230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20558e+03 1.22642e+04 4.19933e+01 4.83023e+01 -9.08910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54013e+04 -1.53783e+04 -1.26110e+05 3.17883e+04 -9.43222e+04 Temperature Pressure (bar) Constr. rmsd 3.04070e+02 7.13370e+01 1.95139e-04 DD step 12311999 load imb.: force 22.0% Step Time Lambda 12312000 246240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20506e+03 1.23242e+04 2.79701e+01 5.90913e+01 -9.12694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46878e+04 -1.53305e+04 -1.25671e+05 3.18964e+04 -9.37750e+04 Temperature Pressure (bar) Constr. rmsd 3.05104e+02 -2.22037e+01 2.00821e-04 DD step 12312499 load imb.: force 19.1% Step Time Lambda 12312500 246250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01721e+03 1.25011e+04 4.13704e+01 4.54169e+01 -9.15751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47172e+04 -1.54222e+04 -1.26109e+05 3.11058e+04 -9.50035e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 -2.47724e+01 2.01842e-04 DD step 12312999 load imb.: force 21.1% Step Time Lambda 12313000 246260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08117e+03 1.24090e+04 3.03006e+01 4.77698e+01 -9.13485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48383e+04 -1.52532e+04 -1.25872e+05 3.15550e+04 -9.43166e+04 Temperature Pressure (bar) Constr. rmsd 3.01839e+02 -1.23214e+02 2.03891e-04 DD step 12313499 load imb.: force 16.9% Step Time Lambda 12313500 246270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98778e+03 1.22739e+04 3.77799e+01 6.50100e+01 -9.10234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47928e+04 -1.52684e+04 -1.25720e+05 3.14316e+04 -9.42885e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 -8.24289e+00 1.95783e-04 DD step 12313999 load imb.: force 19.8% Step Time Lambda 12314000 246280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95323e+03 1.24749e+04 5.43466e+01 7.46412e+01 -9.09886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48155e+04 -1.52177e+04 -1.25465e+05 3.13940e+04 -9.40707e+04 Temperature Pressure (bar) Constr. rmsd 3.00299e+02 2.47582e+00 2.00141e-04 DD step 12314499 load imb.: force 19.1% Step Time Lambda 12314500 246290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04717e+03 1.22603e+04 2.84630e+01 5.81519e+01 -9.08309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48095e+04 -1.52251e+04 -1.25471e+05 3.13682e+04 -9.41032e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 -1.69714e+01 1.98166e-04 DD step 12314999 load imb.: force 21.3% Step Time Lambda 12315000 246300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90501e+03 1.23459e+04 4.08639e+01 6.11267e+01 -9.08147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46929e+04 -1.52130e+04 -1.25368e+05 3.18136e+04 -9.35540e+04 Temperature Pressure (bar) Constr. rmsd 3.04313e+02 -1.76297e+01 1.93813e-04 DD step 12315499 load imb.: force 21.3% Step Time Lambda 12315500 246310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23760e+03 1.22422e+04 4.22220e+01 6.65006e+01 -9.06756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51023e+04 -1.53016e+04 -1.25491e+05 3.15140e+04 -9.39770e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 9.92031e+01 2.03749e-04 DD step 12315999 load imb.: force 17.1% Step Time Lambda 12316000 246320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27825e+03 1.24376e+04 3.32256e+01 5.46053e+01 -9.16606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54207e+04 -1.53102e+04 -1.26588e+05 3.16604e+04 -9.49275e+04 Temperature Pressure (bar) Constr. rmsd 3.02847e+02 3.96699e+01 2.06625e-04 DD step 12316499 load imb.: force 22.3% Step Time Lambda 12316500 246330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33133e+03 1.22770e+04 3.59798e+01 7.12888e+01 -9.10780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51060e+04 -1.53608e+04 -1.25829e+05 3.11447e+04 -9.46845e+04 Temperature Pressure (bar) Constr. rmsd 2.97915e+02 -1.26259e+01 1.94215e-04 DD step 12316999 load imb.: force 17.7% Step Time Lambda 12317000 246340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10161e+03 1.22929e+04 3.58948e+01 5.34927e+01 -9.12060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47815e+04 -1.52220e+04 -1.25726e+05 3.08498e+04 -9.48758e+04 Temperature Pressure (bar) Constr. rmsd 2.95093e+02 -1.06080e+02 1.96609e-04 DD step 12317499 load imb.: force 18.5% Step Time Lambda 12317500 246350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06026e+03 1.25770e+04 4.76036e+01 5.20780e+01 -9.18446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48952e+04 -1.53407e+04 -1.26343e+05 3.17476e+04 -9.45958e+04 Temperature Pressure (bar) Constr. rmsd 3.03681e+02 3.77163e+01 1.96169e-04 DD step 12317999 load imb.: force 18.7% Step Time Lambda 12318000 246360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05924e+03 1.23028e+04 4.90033e+01 6.89979e+01 -9.11457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49972e+04 -1.53848e+04 -1.26048e+05 3.11738e+04 -9.48738e+04 Temperature Pressure (bar) Constr. rmsd 2.98193e+02 -5.54414e+01 1.94846e-04 DD step 12318499 load imb.: force 20.2% Step Time Lambda 12318500 246370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97481e+03 1.23232e+04 3.98042e+01 6.71043e+01 -9.06955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49507e+04 -1.51829e+04 -1.25424e+05 3.16207e+04 -9.38035e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 -1.78311e+01 1.96367e-04 DD step 12318999 load imb.: force 20.4% Step Time Lambda 12319000 246380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78529e+03 1.21678e+04 5.47963e+01 5.71363e+01 -9.08496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45961e+04 -1.50573e+04 -1.25438e+05 3.19962e+04 -9.34418e+04 Temperature Pressure (bar) Constr. rmsd 3.06059e+02 -5.80478e+00 1.96767e-04 DD step 12319499 load imb.: force 20.4% Step Time Lambda 12319500 246390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08209e+03 1.20995e+04 4.67054e+01 6.79906e+01 -9.08967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52434e+04 -1.52408e+04 -1.26085e+05 3.13745e+04 -9.47101e+04 Temperature Pressure (bar) Constr. rmsd 3.00112e+02 5.05952e+01 1.94526e-04 DD step 12319999 load imb.: force 20.4% Step Time Lambda 12320000 246400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08660e+03 1.22182e+04 4.81298e+01 8.98070e+01 -9.07010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52712e+04 -1.51946e+04 -1.25724e+05 3.12872e+04 -9.44369e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 -5.94977e+01 1.91688e-04 DD step 12320499 load imb.: force 20.8% Step Time Lambda 12320500 246410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22464e+03 1.21865e+04 4.91019e+01 7.85299e+01 -9.11257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48324e+04 -1.51911e+04 -1.25610e+05 3.10984e+04 -9.45119e+04 Temperature Pressure (bar) Constr. rmsd 2.97471e+02 1.73897e+01 1.95954e-04 DD step 12320999 load imb.: force 18.0% Step Time Lambda 12321000 246420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16939e+03 1.22130e+04 4.37135e+01 5.37908e+01 -9.15109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51333e+04 -1.53199e+04 -1.26484e+05 3.17829e+04 -9.47012e+04 Temperature Pressure (bar) Constr. rmsd 3.04019e+02 2.97712e+01 2.11208e-04 DD step 12321499 load imb.: force 20.5% Step Time Lambda 12321500 246430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10619e+03 1.21807e+04 4.35070e+01 8.08123e+01 -9.09458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50254e+04 -1.53092e+04 -1.25869e+05 3.15159e+04 -9.43532e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 -5.31344e+01 1.91423e-04 DD step 12321999 load imb.: force 20.6% Step Time Lambda 12322000 246440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10041e+03 1.22560e+04 4.08656e+01 6.65385e+01 -9.05652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47077e+04 -1.53499e+04 -1.25159e+05 3.15071e+04 -9.36519e+04 Temperature Pressure (bar) Constr. rmsd 3.01380e+02 -4.81916e+01 1.95142e-04 DD step 12322499 load imb.: force 18.9% Step Time Lambda 12322500 246450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06085e+03 1.24190e+04 5.99402e+01 6.88926e+01 -9.08414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50116e+04 -1.52193e+04 -1.25464e+05 3.18157e+04 -9.36480e+04 Temperature Pressure (bar) Constr. rmsd 3.04333e+02 3.26467e+01 1.96486e-04 DD step 12322999 load imb.: force 19.4% Step Time Lambda 12323000 246460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97762e+03 1.21345e+04 3.42045e+01 8.03406e+01 -9.04645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55119e+04 -1.53427e+04 -1.26092e+05 3.14288e+04 -9.46635e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 2.48636e+01 2.01845e-04 DD step 12323499 load imb.: force 21.2% Step Time Lambda 12323500 246470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85950e+03 1.23512e+04 3.48571e+01 5.04125e+01 -9.03771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49709e+04 -1.52538e+04 -1.25306e+05 3.11972e+04 -9.41086e+04 Temperature Pressure (bar) Constr. rmsd 2.98416e+02 -2.59117e+01 1.82170e-04 DD step 12323999 load imb.: force 22.4% Step Time Lambda 12324000 246480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12732e+03 1.23457e+04 4.69333e+01 5.28408e+01 -9.08899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44960e+04 -1.52814e+04 -1.25094e+05 3.15369e+04 -9.35575e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 -6.93928e+01 2.07532e-04 DD step 12324499 load imb.: force 22.5% Step Time Lambda 12324500 246490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07480e+03 1.21656e+04 3.59260e+01 5.32685e+01 -9.08731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50033e+04 -1.53017e+04 -1.25849e+05 3.13621e+04 -9.44865e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 3.24698e+01 1.97506e-04 DD step 12324999 load imb.: force 18.6% Step Time Lambda 12325000 246500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24431e+03 1.21706e+04 2.89865e+01 7.58291e+01 -9.09759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50431e+04 -1.53120e+04 -1.25811e+05 3.17446e+04 -9.40667e+04 Temperature Pressure (bar) Constr. rmsd 3.03653e+02 4.66894e+01 2.05537e-04 DD step 12325499 load imb.: force 21.9% Step Time Lambda 12325500 246510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16535e+03 1.22092e+04 4.05716e+01 5.11368e+01 -9.09358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49973e+04 -1.53420e+04 -1.25809e+05 3.12558e+04 -9.45530e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 -5.36319e+00 2.01597e-04 DD step 12325999 load imb.: force 21.0% Step Time Lambda 12326000 246520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30833e+03 1.24596e+04 2.40949e+01 6.99707e+01 -9.16193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47041e+04 -1.54242e+04 -1.25886e+05 3.07798e+04 -9.51058e+04 Temperature Pressure (bar) Constr. rmsd 2.94423e+02 9.98505e+00 1.93176e-04 DD step 12326499 load imb.: force 21.4% Step Time Lambda 12326500 246530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04559e+03 1.24021e+04 6.72696e+01 5.63476e+01 -9.06345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51754e+04 -1.53151e+04 -1.25554e+05 3.17611e+04 -9.37927e+04 Temperature Pressure (bar) Constr. rmsd 3.03810e+02 1.27022e-01 2.07498e-04 DD step 12326999 load imb.: force 20.3% Step Time Lambda 12327000 246540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17066e+03 1.22264e+04 4.91627e+01 5.49691e+01 -9.11400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53081e+04 -1.53246e+04 -1.26271e+05 3.12281e+04 -9.50434e+04 Temperature Pressure (bar) Constr. rmsd 2.98712e+02 2.48024e+01 1.91410e-04 DD step 12327499 load imb.: force 18.6% Step Time Lambda 12327500 246550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09758e+03 1.24261e+04 2.69033e+01 4.37973e+01 -9.10147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46417e+04 -1.52699e+04 -1.25332e+05 3.15764e+04 -9.37555e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 -8.09338e+01 2.02359e-04 DD step 12327999 load imb.: force 18.6% Step Time Lambda 12328000 246560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09439e+03 1.19746e+04 4.16579e+01 5.97591e+01 -9.06909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48180e+04 -1.50736e+04 -1.25412e+05 3.12332e+04 -9.41789e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 -3.71417e+00 2.04158e-04 DD step 12328499 load imb.: force 19.0% Step Time Lambda 12328500 246570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09312e+03 1.24510e+04 3.73180e+01 6.45553e+01 -9.08794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50689e+04 -1.53197e+04 -1.25622e+05 3.11151e+04 -9.45069e+04 Temperature Pressure (bar) Constr. rmsd 2.97631e+02 -1.10237e+02 1.94395e-04 DD step 12328999 load imb.: force 18.1% Step Time Lambda 12329000 246580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17875e+03 1.22455e+04 4.01477e+01 6.83173e+01 -9.11542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46402e+04 -1.52762e+04 -1.25538e+05 3.17632e+04 -9.37747e+04 Temperature Pressure (bar) Constr. rmsd 3.03831e+02 -1.48232e+01 1.97956e-04 DD step 12329499 load imb.: force 18.4% Step Time Lambda 12329500 246590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87064e+03 1.22896e+04 2.59504e+01 5.79419e+01 -9.03714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49863e+04 -1.52685e+04 -1.25382e+05 3.12465e+04 -9.41355e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 -1.65455e+00 2.01040e-04 DD step 12329999 load imb.: force 18.8% Step Time Lambda 12330000 246600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04920e+03 1.24172e+04 2.98322e+01 6.72053e+01 -9.05536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52106e+04 -1.53826e+04 -1.25583e+05 3.16200e+04 -9.39634e+04 Temperature Pressure (bar) Constr. rmsd 3.02461e+02 -2.69803e+00 2.02512e-04 DD step 12330499 load imb.: force 18.5% Step Time Lambda 12330500 246610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94390e+03 1.24635e+04 5.52602e+01 4.16925e+01 -9.12892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51379e+04 -1.51634e+04 -1.26086e+05 3.09805e+04 -9.51056e+04 Temperature Pressure (bar) Constr. rmsd 2.96344e+02 -4.74664e+01 2.06965e-04 DD step 12330999 load imb.: force 19.4% Step Time Lambda 12331000 246620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98903e+03 1.21071e+04 3.62630e+01 5.94560e+01 -9.09824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39784e+04 -1.50659e+04 -1.24835e+05 3.12658e+04 -9.35690e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 -5.78951e+01 1.98682e-04 DD step 12331499 load imb.: force 20.8% Step Time Lambda 12331500 246630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12546e+03 1.22493e+04 3.20935e+01 5.64202e+01 -9.15596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43526e+04 -1.52647e+04 -1.25714e+05 3.14738e+04 -9.42399e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 6.07900e+01 1.93584e-04 DD step 12331999 load imb.: force 17.5% Step Time Lambda 12332000 246640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02919e+03 1.23223e+04 3.88774e+01 5.77558e+01 -9.13706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49179e+04 -1.53371e+04 -1.26178e+05 3.14273e+04 -9.47502e+04 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 -3.96014e+00 1.95751e-04 DD step 12332499 load imb.: force 22.9% Step Time Lambda 12332500 246650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02556e+03 1.21155e+04 4.61683e+01 5.90508e+01 -9.13998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51616e+04 -1.51709e+04 -1.26486e+05 3.16949e+04 -9.47910e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 7.80304e+01 2.07938e-04 DD step 12332999 load imb.: force 16.5% Step Time Lambda 12333000 246660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10958e+03 1.23952e+04 4.02270e+01 7.78657e+01 -9.10764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49437e+04 -1.52854e+04 -1.25683e+05 3.12894e+04 -9.43933e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 1.16766e+02 1.97837e-04 DD step 12333499 load imb.: force 17.6% Step Time Lambda 12333500 246670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15350e+03 1.22357e+04 5.12800e+01 5.69363e+01 -9.05964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50971e+04 -1.52708e+04 -1.25467e+05 3.13295e+04 -9.41374e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 -3.53285e+01 2.05757e-04 DD step 12333999 load imb.: force 21.7% Step Time Lambda 12334000 246680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06859e+03 1.22697e+04 3.21795e+01 6.79648e+01 -9.10371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48314e+04 -1.51746e+04 -1.25605e+05 3.12197e+04 -9.43850e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 -2.84179e+00 1.99124e-04 DD step 12334499 load imb.: force 18.0% Step Time Lambda 12334500 246690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04891e+03 1.23893e+04 3.58455e+01 6.08115e+01 -9.09546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48729e+04 -1.53058e+04 -1.25598e+05 3.12902e+04 -9.43082e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 8.49894e+00 2.03273e-04 DD step 12334999 load imb.: force 21.5% Step Time Lambda 12335000 246700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97838e+03 1.20846e+04 3.44069e+01 7.20483e+01 -9.10646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44144e+04 -1.50984e+04 -1.25408e+05 3.15065e+04 -9.39014e+04 Temperature Pressure (bar) Constr. rmsd 3.01375e+02 -3.76455e+01 2.00922e-04 DD step 12335499 load imb.: force 22.5% Step Time Lambda 12335500 246710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82470e+03 1.21505e+04 4.54227e+01 5.51750e+01 -9.03185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50937e+04 -1.51233e+04 -1.25460e+05 3.13964e+04 -9.40633e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 5.43018e+01 1.99151e-04 DD step 12335999 load imb.: force 16.7% Step Time Lambda 12336000 246720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96016e+03 1.21239e+04 4.19000e+01 6.96605e+01 -9.05194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49296e+04 -1.51096e+04 -1.25363e+05 3.16890e+04 -9.36739e+04 Temperature Pressure (bar) Constr. rmsd 3.03121e+02 4.09964e+01 1.94658e-04 DD step 12336499 load imb.: force 22.5% Step Time Lambda 12336500 246730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98627e+03 1.22784e+04 3.06145e+01 8.45679e+01 -9.08668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51431e+04 -1.52049e+04 -1.25835e+05 3.19356e+04 -9.38993e+04 Temperature Pressure (bar) Constr. rmsd 3.05479e+02 5.52148e+01 1.94167e-04 DD step 12336999 load imb.: force 21.6% Step Time Lambda 12337000 246740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20118e+03 1.23248e+04 2.72141e+01 5.23868e+01 -9.09496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52618e+04 -1.53841e+04 -1.25990e+05 3.11654e+04 -9.48244e+04 Temperature Pressure (bar) Constr. rmsd 2.98112e+02 -4.57867e+01 2.09067e-04 DD step 12337499 load imb.: force 20.7% Step Time Lambda 12337500 246750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12798e+03 1.22747e+04 2.84179e+01 5.33826e+01 -9.07973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46790e+04 -1.53595e+04 -1.25351e+05 3.08428e+04 -9.45085e+04 Temperature Pressure (bar) Constr. rmsd 2.95026e+02 8.17825e+01 1.98905e-04 DD step 12337999 load imb.: force 17.4% Step Time Lambda 12338000 246760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05663e+03 1.22472e+04 3.39768e+01 5.23950e+01 -9.11253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51303e+04 -1.53585e+04 -1.26224e+05 3.10088e+04 -9.52153e+04 Temperature Pressure (bar) Constr. rmsd 2.96614e+02 -1.64347e+01 1.92957e-04 DD step 12338499 load imb.: force 17.2% Step Time Lambda 12338500 246770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97172e+03 1.24034e+04 4.05934e+01 5.78318e+01 -9.10724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43871e+04 -1.51978e+04 -1.25184e+05 3.12169e+04 -9.39669e+04 Temperature Pressure (bar) Constr. rmsd 2.98605e+02 -9.02085e+01 1.83303e-04 DD step 12338999 load imb.: force 21.5% Step Time Lambda 12339000 246780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08649e+03 1.23208e+04 2.66132e+01 5.43739e+01 -9.09278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53044e+04 -1.53980e+04 -1.26142e+05 3.14247e+04 -9.47173e+04 Temperature Pressure (bar) Constr. rmsd 3.00593e+02 2.88795e+01 1.99487e-04 DD step 12339499 load imb.: force 17.0% Step Time Lambda 12339500 246790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14455e+03 1.23747e+04 2.77778e+01 8.56568e+01 -9.10949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47693e+04 -1.53539e+04 -1.25586e+05 3.19828e+04 -9.36027e+04 Temperature Pressure (bar) Constr. rmsd 3.05931e+02 2.34300e+01 2.09646e-04 DD step 12339999 load imb.: force 17.3% Step Time Lambda 12340000 246800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05376e+03 1.25255e+04 2.33311e+01 5.13390e+01 -9.10702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51361e+04 -1.54518e+04 -1.26004e+05 3.14283e+04 -9.45759e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 4.45996e+00 2.07129e-04 DD step 12340499 load imb.: force 19.6% Step Time Lambda 12340500 246810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07204e+03 1.22491e+04 3.35031e+01 4.67265e+01 -9.09504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50564e+04 -1.52709e+04 -1.25876e+05 3.15773e+04 -9.42990e+04 Temperature Pressure (bar) Constr. rmsd 3.02052e+02 -3.06277e+01 1.86083e-04 DD step 12340999 load imb.: force 20.2% Step Time Lambda 12341000 246820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95611e+03 1.23404e+04 5.08816e+01 6.09270e+01 -9.16106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43062e+04 -1.52298e+04 -1.25738e+05 3.15987e+04 -9.41394e+04 Temperature Pressure (bar) Constr. rmsd 3.02257e+02 -2.14580e+01 1.99704e-04 DD step 12341499 load imb.: force 20.3% Step Time Lambda 12341500 246830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86399e+03 1.23189e+04 2.85817e+01 7.03555e+01 -9.07189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53516e+04 -1.52256e+04 -1.26014e+05 3.20299e+04 -9.39843e+04 Temperature Pressure (bar) Constr. rmsd 3.06382e+02 1.33695e+02 1.95579e-04 DD step 12341999 load imb.: force 20.2% Step Time Lambda 12342000 246840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03002e+03 1.22894e+04 3.27980e+01 5.58266e+01 -9.06245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43511e+04 -1.53131e+04 -1.24881e+05 3.16512e+04 -9.32295e+04 Temperature Pressure (bar) Constr. rmsd 3.02759e+02 8.78371e+01 2.06999e-04 DD step 12342499 load imb.: force 17.9% Step Time Lambda 12342500 246850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21796e+03 1.23310e+04 3.33025e+01 5.80690e+01 -9.11749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52247e+04 -1.53448e+04 -1.26104e+05 3.15073e+04 -9.45968e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 -9.37266e+01 2.02053e-04 DD step 12342999 load imb.: force 20.0% Step Time Lambda 12343000 246860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93778e+03 1.21729e+04 4.60625e+01 7.73571e+01 -9.11234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47562e+04 -1.53504e+04 -1.25996e+05 3.17508e+04 -9.42451e+04 Temperature Pressure (bar) Constr. rmsd 3.03712e+02 1.17319e+02 1.99392e-04 DD step 12343499 load imb.: force 21.7% Step Time Lambda 12343500 246870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13457e+03 1.24298e+04 2.25279e+01 7.03356e+01 -9.11432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47328e+04 -1.52383e+04 -1.25457e+05 3.14812e+04 -9.39759e+04 Temperature Pressure (bar) Constr. rmsd 3.01133e+02 -1.27957e+01 2.01517e-04 DD step 12343999 load imb.: force 17.8% Step Time Lambda 12344000 246880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09736e+03 1.24388e+04 4.10503e+01 7.86324e+01 -9.06976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48550e+04 -1.53356e+04 -1.25232e+05 3.12334e+04 -9.39990e+04 Temperature Pressure (bar) Constr. rmsd 2.98763e+02 8.31650e+01 1.95218e-04 DD step 12344499 load imb.: force 17.3% Step Time Lambda 12344500 246890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08816e+03 1.23327e+04 3.30848e+01 7.88288e+01 -9.10847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46926e+04 -1.53641e+04 -1.25609e+05 3.14433e+04 -9.41654e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 4.81240e+01 2.12014e-04 DD step 12344999 load imb.: force 19.4% Step Time Lambda 12345000 246900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08524e+03 1.21998e+04 4.67180e+01 6.83240e+01 -9.15280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45997e+04 -1.53132e+04 -1.26041e+05 3.13987e+04 -9.46421e+04 Temperature Pressure (bar) Constr. rmsd 3.00344e+02 -6.67846e+01 1.91246e-04 DD step 12345499 load imb.: force 18.0% Step Time Lambda 12345500 246910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18795e+03 1.21448e+04 3.80551e+01 6.64929e+01 -9.09507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47523e+04 -1.52605e+04 -1.25526e+05 3.14786e+04 -9.40476e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 5.24503e+01 1.89948e-04 DD step 12345999 load imb.: force 19.9% Step Time Lambda 12346000 246920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88135e+03 1.22479e+04 2.80144e+01 6.37925e+01 -9.07283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46814e+04 -1.52016e+04 -1.25390e+05 3.11898e+04 -9.42005e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 1.31377e+01 1.97104e-04 DD step 12346499 load imb.: force 18.0% Step Time Lambda 12346500 246930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14990e+03 1.21908e+04 3.83721e+01 3.31590e+01 -9.14852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46849e+04 -1.52147e+04 -1.25972e+05 3.13879e+04 -9.45846e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 -2.00935e+01 1.89098e-04 DD step 12346999 load imb.: force 18.9% Step Time Lambda 12347000 246940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07059e+03 1.21577e+04 4.06264e+01 5.29120e+01 -9.15066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46283e+04 -1.51666e+04 -1.25980e+05 3.17682e+04 -9.42114e+04 Temperature Pressure (bar) Constr. rmsd 3.03879e+02 -7.01784e+00 1.96281e-04 DD step 12347499 load imb.: force 18.7% Step Time Lambda 12347500 246950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90696e+03 1.23032e+04 3.68178e+01 5.11322e+01 -9.08087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53478e+04 -1.53459e+04 -1.26204e+05 3.19760e+04 -9.42283e+04 Temperature Pressure (bar) Constr. rmsd 3.05866e+02 4.72844e+01 1.94543e-04 DD step 12347999 load imb.: force 21.2% Step Time Lambda 12348000 246960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08939e+03 1.22685e+04 3.08536e+01 6.60110e+01 -9.11751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48007e+04 -1.52438e+04 -1.25765e+05 3.15827e+04 -9.41822e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 -4.63885e+01 1.90662e-04 DD step 12348499 load imb.: force 19.6% Step Time Lambda 12348500 246970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11597e+03 1.26823e+04 4.88951e+01 8.22193e+01 -9.12716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52328e+04 -1.54189e+04 -1.25994e+05 3.11014e+04 -9.48925e+04 Temperature Pressure (bar) Constr. rmsd 2.97500e+02 -9.30133e+01 1.85506e-04 DD step 12348999 load imb.: force 21.0% Step Time Lambda 12349000 246980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98473e+03 1.21532e+04 4.52246e+01 4.53510e+01 -9.09271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48718e+04 -1.51431e+04 -1.25714e+05 3.17614e+04 -9.39521e+04 Temperature Pressure (bar) Constr. rmsd 3.03813e+02 4.25246e+01 2.03529e-04 DD step 12349499 load imb.: force 17.9% Step Time Lambda 12349500 246990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07107e+03 1.23550e+04 3.53247e+01 5.78243e+01 -9.06871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44914e+04 -1.49918e+04 -1.24651e+05 3.11496e+04 -9.35015e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 1.84945e+01 1.92831e-04 DD step 12349999 load imb.: force 18.9% Step Time Lambda 12350000 247000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09411e+03 1.23540e+04 4.66079e+01 5.33330e+01 -9.09216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47210e+04 -1.52609e+04 -1.25355e+05 3.17615e+04 -9.35940e+04 Temperature Pressure (bar) Constr. rmsd 3.03814e+02 8.62817e-01 2.11382e-04 DD step 12350499 load imb.: force 19.6% Step Time Lambda 12350500 247010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18036e+03 1.21642e+04 4.50755e+01 5.26358e+01 -9.06127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50678e+04 -1.53130e+04 -1.25551e+05 3.17940e+04 -9.37573e+04 Temperature Pressure (bar) Constr. rmsd 3.04125e+02 3.51728e+01 1.94852e-04 DD step 12350999 load imb.: force 19.0% Step Time Lambda 12351000 247020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17349e+03 1.22485e+04 3.02118e+01 5.08109e+01 -9.07030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51169e+04 -1.52788e+04 -1.25596e+05 3.14314e+04 -9.41643e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 8.74691e+01 1.85723e-04 DD step 12351499 load imb.: force 18.1% Step Time Lambda 12351500 247030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11470e+03 1.22738e+04 3.41630e+01 7.90773e+01 -9.07991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55820e+04 -1.54214e+04 -1.26301e+05 3.13465e+04 -9.49542e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 2.71653e+01 1.98117e-04 DD step 12351999 load imb.: force 18.9% Step Time Lambda 12352000 247040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24514e+03 1.22974e+04 4.02760e+01 3.22161e+01 -9.11995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52408e+04 -1.53898e+04 -1.26215e+05 3.11424e+04 -9.50727e+04 Temperature Pressure (bar) Constr. rmsd 2.97892e+02 -5.79098e+01 1.97441e-04 DD step 12352499 load imb.: force 18.0% Step Time Lambda 12352500 247050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00460e+03 1.21448e+04 3.33499e+01 4.41435e+01 -9.12077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43859e+04 -1.52283e+04 -1.25595e+05 3.13422e+04 -9.42529e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 6.30201e+01 1.95098e-04 DD step 12352999 load imb.: force 17.6% Step Time Lambda 12353000 247060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13210e+03 1.22486e+04 2.83039e+01 5.93027e+01 -9.09737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47940e+04 -1.52897e+04 -1.25589e+05 3.19273e+04 -9.36617e+04 Temperature Pressure (bar) Constr. rmsd 3.05401e+02 -8.43758e+00 1.99583e-04 DD step 12353499 load imb.: force 18.4% Step Time Lambda 12353500 247070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10194e+03 1.23983e+04 4.91926e+01 5.75662e+01 -9.14754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48466e+04 -1.51352e+04 -1.25850e+05 3.13504e+04 -9.44999e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 -6.32425e+00 1.95350e-04 DD step 12353999 load imb.: force 18.4% Step Time Lambda 12354000 247080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26110e+03 1.21006e+04 3.14915e+01 4.93217e+01 -9.10590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44672e+04 -1.51683e+04 -1.25252e+05 3.14434e+04 -9.38085e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 6.12086e+01 1.96831e-04 DD step 12354499 load imb.: force 19.3% Step Time Lambda 12354500 247090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03130e+03 1.24009e+04 3.61240e+01 4.17365e+01 -9.04099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56545e+04 -1.54508e+04 -1.26005e+05 3.13881e+04 -9.46171e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -1.72975e+01 1.89850e-04 DD step 12354999 load imb.: force 22.0% Step Time Lambda 12355000 247100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18156e+03 1.21265e+04 3.85078e+01 5.13244e+01 -9.06356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43922e+04 -1.51738e+04 -1.24804e+05 3.11609e+04 -9.36430e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 -1.67760e+01 1.94027e-04 DD step 12355499 load imb.: force 18.8% Step Time Lambda 12355500 247110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95063e+03 1.20396e+04 3.52854e+01 8.51406e+01 -9.13957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43566e+04 -1.51800e+04 -1.25822e+05 3.18837e+04 -9.39380e+04 Temperature Pressure (bar) Constr. rmsd 3.04983e+02 -4.84211e+01 1.99710e-04 DD step 12355999 load imb.: force 18.6% Step Time Lambda 12356000 247120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27775e+03 1.24447e+04 2.90281e+01 7.07106e+01 -9.13338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60631e+04 -1.54352e+04 -1.27010e+05 3.12245e+04 -9.57854e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 -2.66714e-01 1.96658e-04 DD step 12356499 load imb.: force 18.2% Step Time Lambda 12356500 247130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25852e+03 1.20302e+04 3.36671e+01 6.34499e+01 -9.11819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45087e+04 -1.52431e+04 -1.25548e+05 3.14498e+04 -9.40980e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 -7.65417e+00 1.88370e-04 DD step 12356999 load imb.: force 21.0% Step Time Lambda 12357000 247140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99929e+03 1.21729e+04 4.28268e+01 6.22435e+01 -9.04685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45606e+04 -1.51925e+04 -1.24944e+05 3.14212e+04 -9.35231e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 1.19840e+01 1.95859e-04 DD step 12357499 load imb.: force 21.0% Step Time Lambda 12357500 247150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91923e+03 1.20253e+04 4.48476e+01 8.48993e+01 -9.10003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45344e+04 -1.51045e+04 -1.25565e+05 3.12619e+04 -9.43029e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 -4.22668e+01 2.05859e-04 DD step 12357999 load imb.: force 20.3% Step Time Lambda 12358000 247160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29866e+03 1.21451e+04 4.71544e+01 5.70861e+01 -9.11411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45814e+04 -1.52564e+04 -1.25431e+05 3.13042e+04 -9.41268e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 1.02904e+02 1.89595e-04 DD step 12358499 load imb.: force 19.5% Step Time Lambda 12358500 247170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96176e+03 1.24509e+04 4.36757e+01 6.05078e+01 -9.09848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50853e+04 -1.53496e+04 -1.25903e+05 3.17675e+04 -9.41353e+04 Temperature Pressure (bar) Constr. rmsd 3.03871e+02 4.25419e+01 1.94452e-04 DD step 12358999 load imb.: force 19.9% Step Time Lambda 12359000 247180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13662e+03 1.22895e+04 4.12431e+01 6.00018e+01 -9.08066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44804e+04 -1.53655e+04 -1.25125e+05 3.15709e+04 -9.35542e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 -1.01790e+01 2.00698e-04 DD step 12359499 load imb.: force 24.1% Step Time Lambda 12359500 247190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08434e+03 1.23690e+04 3.24789e+01 5.61061e+01 -9.15787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49455e+04 -1.53424e+04 -1.26325e+05 3.14601e+04 -9.48646e+04 Temperature Pressure (bar) Constr. rmsd 3.00931e+02 3.78471e+01 2.08623e-04 DD step 12359999 load imb.: force 19.4% Step Time Lambda 12360000 247200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16526e+03 1.23758e+04 4.72924e+01 4.81390e+01 -9.14653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46317e+04 -1.53745e+04 -1.25835e+05 3.15953e+04 -9.42398e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 4.66990e+01 1.98777e-04 DD step 12360499 load imb.: force 19.2% Step Time Lambda 12360500 247210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04743e+03 1.23853e+04 4.05083e+01 6.50694e+01 -9.16393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49955e+04 -1.53215e+04 -1.26418e+05 3.12839e+04 -9.51341e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 6.31514e+01 1.86845e-04 DD step 12360999 load imb.: force 19.4% Step Time Lambda 12361000 247220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94025e+03 1.21744e+04 2.59772e+01 5.99508e+01 -9.12730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48846e+04 -1.53211e+04 -1.26278e+05 3.14915e+04 -9.47866e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 -7.41820e+01 1.97040e-04 DD step 12361499 load imb.: force 20.3% Step Time Lambda 12361500 247230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98136e+03 1.21711e+04 4.53293e+01 6.61033e+01 -9.11236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41216e+04 -1.52721e+04 -1.25253e+05 3.13279e+04 -9.39253e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 -3.19966e+01 1.97191e-04 DD step 12361999 load imb.: force 18.9% Step Time Lambda 12362000 247240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11186e+03 1.21771e+04 2.61728e+01 5.20921e+01 -9.10135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45485e+04 -1.52709e+04 -1.25466e+05 3.15281e+04 -9.39376e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 -2.58257e+01 2.05338e-04 DD step 12362499 load imb.: force 20.4% Step Time Lambda 12362500 247250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97564e+03 1.22052e+04 3.97999e+01 6.66983e+01 -9.10284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49977e+04 -1.51516e+04 -1.25890e+05 3.15558e+04 -9.43347e+04 Temperature Pressure (bar) Constr. rmsd 3.01846e+02 -5.01925e+01 2.00329e-04 DD step 12362999 load imb.: force 17.9% Step Time Lambda 12363000 247260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97542e+03 1.21716e+04 3.86658e+01 6.91991e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44559e+04 -1.52283e+04 -1.25587e+05 3.19785e+04 -9.36083e+04 Temperature Pressure (bar) Constr. rmsd 3.05889e+02 8.01241e+00 1.99661e-04 DD step 12363499 load imb.: force 20.4% Step Time Lambda 12363500 247270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10838e+03 1.21941e+04 4.73765e+01 6.35344e+01 -9.06718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50776e+04 -1.52609e+04 -1.25597e+05 3.18013e+04 -9.37956e+04 Temperature Pressure (bar) Constr. rmsd 3.04195e+02 1.14716e+02 2.07000e-04 DD step 12363999 load imb.: force 18.1% Step Time Lambda 12364000 247280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80441e+03 1.21047e+04 2.19994e+01 6.90737e+01 -9.12852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41746e+04 -1.51349e+04 -1.25594e+05 3.14813e+04 -9.41132e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 -2.79774e+01 1.78162e-04 DD step 12364499 load imb.: force 19.5% Step Time Lambda 12364500 247290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85385e+03 1.24598e+04 3.53268e+01 4.82225e+01 -9.09623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56468e+04 -1.53940e+04 -1.26606e+05 3.12304e+04 -9.53756e+04 Temperature Pressure (bar) Constr. rmsd 2.98734e+02 2.84490e+01 2.00366e-04 DD step 12364999 load imb.: force 21.3% Step Time Lambda 12365000 247300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14712e+03 1.22897e+04 3.52587e+01 5.35471e+01 -9.08390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47865e+04 -1.52590e+04 -1.25359e+05 3.16913e+04 -9.36677e+04 Temperature Pressure (bar) Constr. rmsd 3.03143e+02 6.21839e+00 1.92209e-04 DD step 12365499 load imb.: force 18.5% Step Time Lambda 12365500 247310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05031e+03 1.21172e+04 4.81277e+01 5.37491e+01 -9.05367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56151e+04 -1.53230e+04 -1.26205e+05 3.20150e+04 -9.41904e+04 Temperature Pressure (bar) Constr. rmsd 3.06239e+02 1.76880e+02 2.14722e-04 DD step 12365999 load imb.: force 21.4% Step Time Lambda 12366000 247320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96382e+03 1.21466e+04 2.08596e+01 6.01034e+01 -9.06302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44594e+04 -1.51568e+04 -1.25055e+05 3.17931e+04 -9.32619e+04 Temperature Pressure (bar) Constr. rmsd 3.04116e+02 3.55009e+01 2.01340e-04 DD step 12366499 load imb.: force 20.3% Step Time Lambda 12366500 247330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07938e+03 1.23010e+04 4.50301e+01 5.95871e+01 -9.11184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52078e+04 -1.52808e+04 -1.26122e+05 3.08133e+04 -9.53087e+04 Temperature Pressure (bar) Constr. rmsd 2.94744e+02 3.57119e+01 1.92027e-04 DD step 12366999 load imb.: force 18.5% Step Time Lambda 12367000 247340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18651e+03 1.23573e+04 2.30226e+01 6.05417e+01 -9.15647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48790e+04 -1.54380e+04 -1.26254e+05 3.16151e+04 -9.46392e+04 Temperature Pressure (bar) Constr. rmsd 3.02413e+02 2.01765e+01 1.87191e-04 DD step 12367499 load imb.: force 17.7% Step Time Lambda 12367500 247350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89783e+03 1.21144e+04 2.20510e+01 5.24393e+01 -9.12206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48570e+04 -1.51354e+04 -1.26126e+05 3.16137e+04 -9.45125e+04 Temperature Pressure (bar) Constr. rmsd 3.02401e+02 -4.17367e+00 1.95947e-04 DD step 12367999 load imb.: force 23.8% Step Time Lambda 12368000 247360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01057e+03 1.22838e+04 3.73203e+01 5.93565e+01 -9.15716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49841e+04 -1.54038e+04 -1.26568e+05 3.08231e+04 -9.57453e+04 Temperature Pressure (bar) Constr. rmsd 2.94838e+02 -5.37779e+00 1.88019e-04 DD step 12368499 load imb.: force 18.0% Step Time Lambda 12368500 247370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89267e+03 1.22488e+04 2.11878e+01 7.60188e+01 -9.05741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55040e+04 -1.51291e+04 -1.25969e+05 3.15992e+04 -9.43693e+04 Temperature Pressure (bar) Constr. rmsd 3.02262e+02 8.92545e+01 2.03414e-04 DD step 12368999 load imb.: force 17.4% Step Time Lambda 12369000 247380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78469e+03 1.20899e+04 2.27748e+01 5.72161e+01 -9.07329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45034e+04 -1.50524e+04 -1.25334e+05 3.10140e+04 -9.43201e+04 Temperature Pressure (bar) Constr. rmsd 2.96664e+02 5.19520e+01 1.87183e-04 DD step 12369499 load imb.: force 18.3% Step Time Lambda 12369500 247390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92067e+03 1.22766e+04 4.09499e+01 9.56466e+01 -9.10221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48597e+04 -1.50536e+04 -1.25601e+05 3.15345e+04 -9.40670e+04 Temperature Pressure (bar) Constr. rmsd 3.01643e+02 6.93158e+01 2.03470e-04 DD step 12369999 load imb.: force 17.5% Step Time Lambda 12370000 247400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96184e+03 1.19399e+04 1.90978e+01 6.26350e+01 -9.11189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43188e+04 -1.50946e+04 -1.25549e+05 3.18903e+04 -9.36586e+04 Temperature Pressure (bar) Constr. rmsd 3.05046e+02 2.73536e+01 1.97330e-04 DD step 12370499 load imb.: force 17.5% Step Time Lambda 12370500 247410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92973e+03 1.25033e+04 2.87429e+01 5.60796e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54802e+04 -1.55071e+04 -1.26503e+05 3.12876e+04 -9.52149e+04 Temperature Pressure (bar) Constr. rmsd 2.99281e+02 -7.64609e+01 1.97284e-04 DD step 12370999 load imb.: force 17.4% Step Time Lambda 12371000 247420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05987e+03 1.20786e+04 2.62404e+01 5.62134e+01 -9.11466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43269e+04 -1.52147e+04 -1.25467e+05 3.14474e+04 -9.40199e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 -4.19487e+01 1.88774e-04 DD step 12371499 load imb.: force 23.0% Step Time Lambda 12371500 247430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89218e+03 1.20684e+04 2.15567e+01 5.38524e+01 -9.08571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50911e+04 -1.53296e+04 -1.26242e+05 3.15247e+04 -9.47171e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 3.40509e+00 1.97245e-04 DD step 12371999 load imb.: force 17.9% Step Time Lambda 12372000 247440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23411e+03 1.19934e+04 3.76789e+01 6.37910e+01 -9.10882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47985e+04 -1.53468e+04 -1.25904e+05 3.14509e+04 -9.44535e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 -1.89753e+00 1.95194e-04 DD step 12372499 load imb.: force 17.2% Step Time Lambda 12372500 247450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02238e+03 1.23059e+04 3.57417e+01 5.62882e+01 -9.05692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46594e+04 -1.51630e+04 -1.24971e+05 3.14611e+04 -9.35102e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 -5.84899e+01 1.97212e-04 DD step 12372999 load imb.: force 17.3% Step Time Lambda 12373000 247460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11646e+03 1.21342e+04 3.38174e+01 5.52978e+01 -9.13647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46624e+04 -1.52388e+04 -1.25926e+05 3.17745e+04 -9.41516e+04 Temperature Pressure (bar) Constr. rmsd 3.03938e+02 6.90125e+01 1.99154e-04 DD step 12373499 load imb.: force 20.4% Step Time Lambda 12373500 247470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21042e+03 1.21834e+04 3.94680e+01 7.41550e+01 -9.14527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47441e+04 -1.53462e+04 -1.26036e+05 3.15575e+04 -9.44780e+04 Temperature Pressure (bar) Constr. rmsd 3.01863e+02 -7.62719e+00 1.87182e-04 DD step 12373999 load imb.: force 20.2% Step Time Lambda 12374000 247480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09100e+03 1.21900e+04 3.40247e+01 7.30067e+01 -9.12554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51644e+04 -1.52000e+04 -1.26232e+05 3.10138e+04 -9.52180e+04 Temperature Pressure (bar) Constr. rmsd 2.96662e+02 5.03955e+01 1.88104e-04 DD step 12374499 load imb.: force 18.5% Step Time Lambda 12374500 247490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11817e+03 1.20688e+04 5.09712e+01 6.59522e+01 -9.04592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48512e+04 -1.51879e+04 -1.25194e+05 3.15780e+04 -9.36164e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 4.23636e+01 2.00929e-04 DD step 12374999 load imb.: force 21.9% Step Time Lambda 12375000 247500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04017e+03 1.23172e+04 1.42657e+01 6.25628e+01 -9.09166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55051e+04 -1.52873e+04 -1.26275e+05 3.13835e+04 -9.48912e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 1.45510e+01 1.85332e-04 DD step 12375499 load imb.: force 21.2% Step Time Lambda 12375500 247510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92135e+03 1.25705e+04 2.81010e+01 6.37421e+01 -9.10594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46911e+04 -1.53648e+04 -1.25532e+05 3.16149e+04 -9.39167e+04 Temperature Pressure (bar) Constr. rmsd 3.02412e+02 3.94661e+01 1.92366e-04 DD step 12375999 load imb.: force 17.1% Step Time Lambda 12376000 247520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02962e+03 1.19992e+04 3.40934e+01 5.31316e+01 -9.12812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44102e+04 -1.52035e+04 -1.25779e+05 3.11446e+04 -9.46342e+04 Temperature Pressure (bar) Constr. rmsd 2.97913e+02 1.18497e+02 2.04068e-04 DD step 12376499 load imb.: force 18.5% Step Time Lambda 12376500 247530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09150e+03 1.20762e+04 3.66646e+01 6.35517e+01 -9.12643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44576e+04 -1.52569e+04 -1.25711e+05 3.14404e+04 -9.42705e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 4.62390e+00 1.92464e-04 DD step 12376999 load imb.: force 19.0% Step Time Lambda 12377000 247540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93727e+03 1.25106e+04 5.36561e+01 6.54634e+01 -9.04391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46407e+04 -1.52409e+04 -1.24754e+05 3.15269e+04 -9.32269e+04 Temperature Pressure (bar) Constr. rmsd 3.01570e+02 -3.45340e+01 1.94943e-04 DD step 12377499 load imb.: force 19.9% Step Time Lambda 12377500 247550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97392e+03 1.24968e+04 1.30943e+01 5.94335e+01 -9.17107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53701e+04 -1.54617e+04 -1.26999e+05 3.14806e+04 -9.55186e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 1.09312e+02 2.02692e-04 DD step 12377999 load imb.: force 18.4% Step Time Lambda 12378000 247560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99066e+03 1.22380e+04 3.41668e+01 6.27734e+01 -9.12549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43999e+04 -1.53387e+04 -1.25668e+05 3.14682e+04 -9.41997e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 -4.30768e-01 1.92851e-04 DD step 12378499 load imb.: force 18.8% Step Time Lambda 12378500 247570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05782e+03 1.20707e+04 3.78406e+01 8.36370e+01 -9.08811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44109e+04 -1.51146e+04 -1.25157e+05 3.13229e+04 -9.38338e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 -9.57516e+01 1.90465e-04 DD step 12378999 load imb.: force 20.6% Step Time Lambda 12379000 247580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14879e+03 1.22028e+04 2.13352e+01 8.69189e+01 -9.17071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47871e+04 -1.52989e+04 -1.26333e+05 3.14527e+04 -9.48805e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 -2.86153e+01 1.93469e-04 DD step 12379499 load imb.: force 18.9% Step Time Lambda 12379500 247590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24450e+03 1.22643e+04 3.22392e+01 7.20634e+01 -9.15771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43263e+04 -1.52814e+04 -1.25572e+05 3.15926e+04 -9.39791e+04 Temperature Pressure (bar) Constr. rmsd 3.02199e+02 -4.12229e+01 2.02623e-04 DD step 12379999 load imb.: force 19.0% Step Time Lambda 12380000 247600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25256e+03 1.23904e+04 3.05800e+01 6.65685e+01 -9.14973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46289e+04 -1.55046e+04 -1.25891e+05 3.19868e+04 -9.39038e+04 Temperature Pressure (bar) Constr. rmsd 3.05970e+02 -4.83372e+01 1.99995e-04 DD step 12380499 load imb.: force 19.3% Step Time Lambda 12380500 247610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86109e+03 1.22021e+04 2.53527e+01 8.69392e+01 -9.18070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47269e+04 -1.51640e+04 -1.26522e+05 3.12647e+04 -9.52577e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 -8.39519e+00 1.98534e-04 DD step 12380999 load imb.: force 18.3% Step Time Lambda 12381000 247620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96453e+03 1.24556e+04 3.94034e+01 5.22729e+01 -9.05880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52783e+04 -1.54211e+04 -1.25776e+05 3.11651e+04 -9.46105e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 3.17939e+01 1.94356e-04 DD step 12381499 load imb.: force 19.5% Step Time Lambda 12381500 247630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96018e+03 1.23026e+04 2.12533e+01 6.19057e+01 -9.07880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53243e+04 -1.53666e+04 -1.26133e+05 3.12364e+04 -9.48966e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 6.83667e+01 1.95099e-04 DD step 12381999 load imb.: force 19.2% Step Time Lambda 12382000 247640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04554e+03 1.24585e+04 2.54591e+01 4.54618e+01 -9.12344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49573e+04 -1.52525e+04 -1.25869e+05 3.06207e+04 -9.52487e+04 Temperature Pressure (bar) Constr. rmsd 2.92901e+02 1.83150e+01 1.94598e-04 DD step 12382499 load imb.: force 16.4% Step Time Lambda 12382500 247650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16314e+03 1.26644e+04 3.77951e+01 5.33312e+01 -9.11062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60223e+04 -1.55533e+04 -1.26763e+05 3.14032e+04 -9.53598e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 7.37769e+01 1.90581e-04 DD step 12382999 load imb.: force 18.1% Step Time Lambda 12383000 247660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90506e+03 1.22455e+04 4.37811e+01 7.47415e+01 -9.11508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44492e+04 -1.51970e+04 -1.25528e+05 3.15890e+04 -9.39388e+04 Temperature Pressure (bar) Constr. rmsd 3.02164e+02 -3.29818e+01 1.95379e-04 DD step 12383499 load imb.: force 18.8% Step Time Lambda 12383500 247670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10688e+03 1.20255e+04 2.11993e+01 5.04799e+01 -9.07341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44231e+04 -1.51505e+04 -1.25104e+05 3.16411e+04 -9.34625e+04 Temperature Pressure (bar) Constr. rmsd 3.02662e+02 6.19884e+01 1.99600e-04 DD step 12383999 load imb.: force 18.9% Step Time Lambda 12384000 247680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12189e+03 1.22789e+04 2.89228e+01 3.91316e+01 -9.08333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52339e+04 -1.53549e+04 -1.25953e+05 3.11800e+04 -9.47733e+04 Temperature Pressure (bar) Constr. rmsd 2.98252e+02 -1.36066e+01 1.94902e-04 DD step 12384499 load imb.: force 18.1% Step Time Lambda 12384500 247690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20128e+03 1.24171e+04 4.13584e+01 5.59628e+01 -9.10890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57374e+04 -1.54650e+04 -1.26576e+05 3.08100e+04 -9.57657e+04 Temperature Pressure (bar) Constr. rmsd 2.94713e+02 3.73005e+01 1.97687e-04 DD step 12384999 load imb.: force 21.1% Step Time Lambda 12385000 247700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06693e+03 1.24461e+04 4.03836e+01 3.97079e+01 -9.12914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49011e+04 -1.54079e+04 -1.26007e+05 3.07226e+04 -9.52847e+04 Temperature Pressure (bar) Constr. rmsd 2.93876e+02 -1.95109e+01 2.00458e-04 DD step 12385499 load imb.: force 21.4% Step Time Lambda 12385500 247710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12769e+03 1.22319e+04 2.14784e+01 6.64963e+01 -9.13391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44149e+04 -1.52900e+04 -1.25596e+05 3.12618e+04 -9.43346e+04 Temperature Pressure (bar) Constr. rmsd 2.99034e+02 -4.75523e+01 1.99625e-04 DD step 12385999 load imb.: force 18.1% Step Time Lambda 12386000 247720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05289e+03 1.23093e+04 4.30335e+01 5.87185e+01 -9.13979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49162e+04 -1.51990e+04 -1.26049e+05 3.10133e+04 -9.50358e+04 Temperature Pressure (bar) Constr. rmsd 2.96657e+02 -4.64521e+01 1.84206e-04 DD step 12386499 load imb.: force 23.9% Step Time Lambda 12386500 247730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24965e+03 1.21210e+04 4.25516e+01 5.88234e+01 -9.08785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44795e+04 -1.52194e+04 -1.25105e+05 3.13109e+04 -9.37944e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 6.43975e+01 1.94718e-04 DD step 12386999 load imb.: force 21.0% Step Time Lambda 12387000 247740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92029e+03 1.20760e+04 3.29171e+01 6.06907e+01 -9.04967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47213e+04 -1.51598e+04 -1.25288e+05 3.09386e+04 -9.43493e+04 Temperature Pressure (bar) Constr. rmsd 2.95943e+02 2.08662e+01 1.89572e-04 DD step 12387499 load imb.: force 21.2% Step Time Lambda 12387500 247750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03176e+03 1.21685e+04 2.43782e+01 9.35521e+01 -9.05892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48069e+04 -1.52785e+04 -1.25356e+05 3.13708e+04 -9.39857e+04 Temperature Pressure (bar) Constr. rmsd 3.00077e+02 -7.17721e+00 1.94447e-04 DD step 12387999 load imb.: force 17.6% Step Time Lambda 12388000 247760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15117e+03 1.23868e+04 4.76820e+01 7.82715e+01 -9.11969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49545e+04 -1.54704e+04 -1.25958e+05 3.10060e+04 -9.49518e+04 Temperature Pressure (bar) Constr. rmsd 2.96587e+02 2.10426e+01 2.05845e-04 DD step 12388499 load imb.: force 19.6% Step Time Lambda 12388500 247770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95362e+03 1.22176e+04 3.03422e+01 4.87170e+01 -9.12834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44525e+04 -1.52656e+04 -1.25751e+05 3.13664e+04 -9.43847e+04 Temperature Pressure (bar) Constr. rmsd 3.00035e+02 -3.22907e+01 1.90079e-04 DD step 12388999 load imb.: force 19.1% Step Time Lambda 12389000 247780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09135e+03 1.21563e+04 3.44229e+01 7.81282e+01 -9.07700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45401e+04 -1.51449e+04 -1.25095e+05 3.12464e+04 -9.38483e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 -2.09941e+01 2.06437e-04 DD step 12389499 load imb.: force 20.0% Step Time Lambda 12389500 247790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97522e+03 1.20512e+04 3.45777e+01 5.61446e+01 -9.11958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44398e+04 -1.50517e+04 -1.25570e+05 3.15363e+04 -9.40338e+04 Temperature Pressure (bar) Constr. rmsd 3.01660e+02 5.30495e+01 1.97986e-04 DD step 12389999 load imb.: force 16.7% Step Time Lambda 12390000 247800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06989e+03 1.22326e+04 3.14062e+01 6.82504e+01 -9.06797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50665e+04 -1.53777e+04 -1.25722e+05 3.19776e+04 -9.37441e+04 Temperature Pressure (bar) Constr. rmsd 3.05881e+02 -1.01588e+01 1.96792e-04 DD step 12390499 load imb.: force 20.3% Step Time Lambda 12390500 247810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18196e+03 1.21628e+04 5.11512e+01 6.09292e+01 -9.09599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47691e+04 -1.52106e+04 -1.25483e+05 3.15754e+04 -9.39073e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 7.13134e+01 2.01969e-04 DD step 12390999 load imb.: force 19.0% Step Time Lambda 12391000 247820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87504e+03 1.24394e+04 4.01118e+01 9.29077e+01 -9.10030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49030e+04 -1.52337e+04 -1.25692e+05 3.15405e+04 -9.41517e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 -1.95981e+00 1.85791e-04 DD step 12391499 load imb.: force 19.1% Step Time Lambda 12391500 247830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09340e+03 1.21300e+04 3.18649e+01 7.50219e+01 -9.05565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45476e+04 -1.51370e+04 -1.24911e+05 3.08842e+04 -9.40266e+04 Temperature Pressure (bar) Constr. rmsd 2.95422e+02 1.96705e+01 1.84924e-04 DD step 12391999 load imb.: force 22.1% Step Time Lambda 12392000 247840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05751e+03 1.22514e+04 2.32454e+01 8.88562e+01 -9.05869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56175e+04 -1.51980e+04 -1.25981e+05 3.10072e+04 -9.49742e+04 Temperature Pressure (bar) Constr. rmsd 2.96599e+02 1.19473e+01 1.86704e-04 DD step 12392499 load imb.: force 19.8% Step Time Lambda 12392500 247850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84186e+03 1.21912e+04 2.13493e+01 6.18133e+01 -9.11755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42221e+04 -1.51332e+04 -1.25415e+05 3.10409e+04 -9.43737e+04 Temperature Pressure (bar) Constr. rmsd 2.96921e+02 -1.56967e+01 2.07878e-04 DD step 12392999 load imb.: force 21.4% Step Time Lambda 12393000 247860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01743e+03 1.22421e+04 3.95390e+01 4.75317e+01 -9.08075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45712e+04 -1.52020e+04 -1.25234e+05 3.11114e+04 -9.41226e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 -6.52743e+01 1.96547e-04 DD step 12393499 load imb.: force 19.8% Step Time Lambda 12393500 247870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05686e+03 1.22788e+04 3.84058e+01 6.53678e+01 -9.10726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53036e+04 -1.52609e+04 -1.26198e+05 3.15998e+04 -9.45980e+04 Temperature Pressure (bar) Constr. rmsd 3.02267e+02 8.15456e+01 1.91285e-04 DD step 12393999 load imb.: force 21.4% Step Time Lambda 12394000 247880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95304e+03 1.22193e+04 2.55538e+01 5.74057e+01 -9.10195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45819e+04 -1.52144e+04 -1.25561e+05 3.11222e+04 -9.44383e+04 Temperature Pressure (bar) Constr. rmsd 2.97699e+02 3.91992e+01 1.91036e-04 DD step 12394499 load imb.: force 17.4% Step Time Lambda 12394500 247890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88233e+03 1.21041e+04 3.63564e+01 7.94430e+01 -9.12383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43173e+04 -1.50934e+04 -1.25547e+05 3.14153e+04 -9.41315e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 -2.15812e+01 2.05385e-04 DD step 12394999 load imb.: force 22.1% Step Time Lambda 12395000 247900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01222e+03 1.23695e+04 4.97529e+01 7.03274e+01 -9.09821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47451e+04 -1.54351e+04 -1.25660e+05 3.13487e+04 -9.43118e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 -1.28884e+01 1.93106e-04 DD step 12395499 load imb.: force 21.0% Step Time Lambda 12395500 247910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01784e+03 1.24352e+04 2.76280e+01 7.12251e+01 -9.18509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51551e+04 -1.52400e+04 -1.26694e+05 3.12221e+04 -9.54720e+04 Temperature Pressure (bar) Constr. rmsd 2.98654e+02 6.41359e+00 1.91803e-04 DD step 12395999 load imb.: force 17.8% Step Time Lambda 12396000 247920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04691e+03 1.25010e+04 2.87423e+01 6.19161e+01 -9.11175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47938e+04 -1.53048e+04 -1.25578e+05 3.17026e+04 -9.38750e+04 Temperature Pressure (bar) Constr. rmsd 3.03251e+02 -6.22419e+01 1.89963e-04 DD step 12396499 load imb.: force 19.3% Step Time Lambda 12396500 247930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09345e+03 1.21122e+04 1.73113e+01 7.66537e+01 -9.11384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49734e+04 -1.53215e+04 -1.26134e+05 3.13867e+04 -9.47470e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 1.13125e+01 2.02484e-04 DD step 12396999 load imb.: force 21.3% Step Time Lambda 12397000 247940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91176e+03 1.24466e+04 3.03988e+01 5.71171e+01 -9.07811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52391e+04 -1.52901e+04 -1.25864e+05 3.14187e+04 -9.44458e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 -7.50709e+01 1.93602e-04 DD step 12397499 load imb.: force 22.9% Step Time Lambda 12397500 247950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88520e+03 1.24114e+04 3.82380e+01 6.00155e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50284e+04 -1.52573e+04 -1.26121e+05 3.14107e+04 -9.47107e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 3.79598e+00 1.95331e-04 DD step 12397999 load imb.: force 21.8% Step Time Lambda 12398000 247960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90221e+03 1.22229e+04 4.16542e+01 6.11651e+01 -9.09365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50595e+04 -1.53011e+04 -1.26069e+05 3.14701e+04 -9.45991e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 -3.72805e+01 1.98916e-04 DD step 12398499 load imb.: force 18.8% Step Time Lambda 12398500 247970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01315e+03 1.22052e+04 3.26754e+01 7.15962e+01 -9.13952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46970e+04 -1.51247e+04 -1.25894e+05 3.14809e+04 -9.44134e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 1.34075e+01 2.02191e-04 DD step 12398999 load imb.: force 17.1% Step Time Lambda 12399000 247980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86228e+03 1.22201e+04 2.19016e+01 5.65570e+01 -9.06156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43964e+04 -1.51359e+04 -1.24987e+05 3.18738e+04 -9.31132e+04 Temperature Pressure (bar) Constr. rmsd 3.04888e+02 -2.85330e+01 2.04659e-04 DD step 12399499 load imb.: force 18.7% Step Time Lambda 12399500 247990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15602e+03 1.19635e+04 3.46777e+01 5.57276e+01 -9.13631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42139e+04 -1.51150e+04 -1.25482e+05 3.13088e+04 -9.41733e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 -3.80665e+01 1.93780e-04 DD step 12399999 load imb.: force 19.4% Step Time Lambda 12400000 248000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07896e+03 1.22794e+04 2.99370e+01 4.33683e+01 -9.08832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50842e+04 -1.51360e+04 -1.25672e+05 3.11725e+04 -9.44993e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 7.56924e+01 2.00527e-04 DD step 12400499 load imb.: force 24.2% Step Time Lambda 12400500 248010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93387e+03 1.23861e+04 3.38460e+01 7.33752e+01 -9.12667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54195e+04 -1.53186e+04 -1.26578e+05 3.13133e+04 -9.52643e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 4.75710e+01 1.87045e-04 DD step 12400999 load imb.: force 20.5% Step Time Lambda 12401000 248020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06104e+03 1.23515e+04 2.70088e+01 7.57242e+01 -9.09693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51988e+04 -1.54346e+04 -1.26088e+05 3.11495e+04 -9.49380e+04 Temperature Pressure (bar) Constr. rmsd 2.97960e+02 -3.34279e+01 1.85923e-04 DD step 12401499 load imb.: force 18.2% Step Time Lambda 12401500 248030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16313e+03 1.23334e+04 3.85652e+01 5.89941e+01 -9.07144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50380e+04 -1.53255e+04 -1.25484e+05 3.13715e+04 -9.41123e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 4.57764e+01 1.97724e-04 DD step 12401999 load imb.: force 18.8% Step Time Lambda 12402000 248040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01179e+03 1.23882e+04 4.14475e+01 5.20811e+01 -9.06218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51811e+04 -1.54080e+04 -1.25717e+05 3.13614e+04 -9.43560e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 -1.30247e+02 2.06262e-04 DD step 12402499 load imb.: force 19.1% Step Time Lambda 12402500 248050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04810e+03 1.24673e+04 4.83771e+01 5.48789e+01 -9.12669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47050e+04 -1.54056e+04 -1.25759e+05 3.11275e+04 -9.46313e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 -1.48236e+01 2.06694e-04 DD step 12402999 load imb.: force 17.5% Step Time Lambda 12403000 248060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01871e+03 1.22206e+04 2.80002e+01 7.15600e+01 -9.07251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50104e+04 -1.53171e+04 -1.25714e+05 3.13193e+04 -9.43943e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 -2.03649e+00 1.88082e-04 DD step 12403499 load imb.: force 19.0% Step Time Lambda 12403500 248070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18776e+03 1.21617e+04 3.41172e+01 5.84451e+01 -9.07155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42635e+04 -1.52755e+04 -1.24812e+05 3.15597e+04 -9.32527e+04 Temperature Pressure (bar) Constr. rmsd 3.01884e+02 -8.74041e+01 1.98568e-04 DD step 12403999 load imb.: force 17.7% Step Time Lambda 12404000 248080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10707e+03 1.22245e+04 4.34456e+01 5.04730e+01 -9.15825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45834e+04 -1.52305e+04 -1.25971e+05 3.12298e+04 -9.47412e+04 Temperature Pressure (bar) Constr. rmsd 2.98728e+02 5.41197e+01 1.95943e-04 DD step 12404499 load imb.: force 20.2% Step Time Lambda 12404500 248090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94339e+03 1.22186e+04 3.32395e+01 4.33135e+01 -9.09345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45351e+04 -1.51498e+04 -1.25381e+05 3.13149e+04 -9.40660e+04 Temperature Pressure (bar) Constr. rmsd 2.99542e+02 -8.57761e+00 1.86992e-04 DD step 12404999 load imb.: force 21.5% Step Time Lambda 12405000 248100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10550e+03 1.24108e+04 3.45061e+01 7.44372e+01 -9.21170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44192e+04 -1.52250e+04 -1.26136e+05 3.11999e+04 -9.49360e+04 Temperature Pressure (bar) Constr. rmsd 2.98442e+02 -7.27977e+01 1.92860e-04 DD step 12405499 load imb.: force 21.7% Step Time Lambda 12405500 248110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98037e+03 1.22331e+04 2.19306e+01 5.64533e+01 -9.09969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51037e+04 -1.51610e+04 -1.25970e+05 3.06181e+04 -9.53516e+04 Temperature Pressure (bar) Constr. rmsd 2.92878e+02 5.53913e+01 1.99363e-04 DD step 12405999 load imb.: force 21.3% Step Time Lambda 12406000 248120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14256e+03 1.20741e+04 2.12172e+01 8.79942e+01 -9.12215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44664e+04 -1.51296e+04 -1.25492e+05 3.08528e+04 -9.46388e+04 Temperature Pressure (bar) Constr. rmsd 2.95122e+02 -6.44234e+01 1.97455e-04 DD step 12406499 load imb.: force 19.6% Step Time Lambda 12406500 248130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94446e+03 1.22438e+04 4.58028e+01 5.65007e+01 -9.15146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53083e+04 -1.51489e+04 -1.26681e+05 3.14072e+04 -9.52740e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 -9.03426e+00 1.89330e-04 DD step 12406999 load imb.: force 19.8% Step Time Lambda 12407000 248140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09176e+03 1.23213e+04 2.64479e+01 7.24566e+01 -9.12395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46577e+04 -1.52075e+04 -1.25593e+05 3.14208e+04 -9.41719e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 -6.24599e+00 1.96561e-04 DD step 12407499 load imb.: force 18.4% Step Time Lambda 12407500 248150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10134e+03 1.21695e+04 3.28630e+01 7.00220e+01 -9.11869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53833e+04 -1.53304e+04 -1.26527e+05 3.17515e+04 -9.47754e+04 Temperature Pressure (bar) Constr. rmsd 3.03719e+02 5.77565e+01 1.91373e-04 DD step 12407999 load imb.: force 19.7% Step Time Lambda 12408000 248160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20463e+03 1.22587e+04 3.89848e+01 7.77750e+01 -9.08949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51603e+04 -1.53864e+04 -1.25862e+05 3.10954e+04 -9.47662e+04 Temperature Pressure (bar) Constr. rmsd 2.97442e+02 5.21807e+01 2.08786e-04 DD step 12408499 load imb.: force 20.1% Step Time Lambda 12408500 248170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98309e+03 1.23749e+04 3.03802e+01 8.29933e+01 -9.11458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45337e+04 -1.52516e+04 -1.25460e+05 3.12462e+04 -9.42135e+04 Temperature Pressure (bar) Constr. rmsd 2.98885e+02 -2.52586e+01 1.90196e-04 DD step 12408999 load imb.: force 19.7% Step Time Lambda 12409000 248180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15294e+03 1.22214e+04 3.96536e+01 5.37274e+01 -9.12465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50302e+04 -1.53455e+04 -1.26154e+05 3.09881e+04 -9.51662e+04 Temperature Pressure (bar) Constr. rmsd 2.96417e+02 1.33524e+01 1.97760e-04 DD step 12409499 load imb.: force 17.9% Step Time Lambda 12409500 248190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04696e+03 1.22031e+04 3.23587e+01 6.13579e+01 -9.09794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46676e+04 -1.51709e+04 -1.25474e+05 3.09655e+04 -9.45086e+04 Temperature Pressure (bar) Constr. rmsd 2.96200e+02 5.11819e+01 1.81873e-04 DD step 12409999 load imb.: force 17.6% Step Time Lambda 12410000 248200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16704e+03 1.20661e+04 4.71624e+01 7.42797e+01 -9.09839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47966e+04 -1.51189e+04 -1.25545e+05 3.14982e+04 -9.40466e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 3.87427e+01 1.97996e-04 DD step 12410499 load imb.: force 19.3% Step Time Lambda 12410500 248210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08930e+03 1.21015e+04 3.87443e+01 6.55227e+01 -9.10205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47082e+04 -1.52881e+04 -1.25722e+05 3.14786e+04 -9.42431e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 -1.47623e+01 1.98961e-04 DD step 12410999 load imb.: force 22.0% Step Time Lambda 12411000 248220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10833e+03 1.23699e+04 3.15152e+01 6.62798e+01 -9.15556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49294e+04 -1.52836e+04 -1.26193e+05 3.12011e+04 -9.49916e+04 Temperature Pressure (bar) Constr. rmsd 2.98454e+02 1.21926e+01 1.94425e-04 DD step 12411499 load imb.: force 17.2% Step Time Lambda 12411500 248230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17570e+03 1.20806e+04 3.58291e+01 5.20672e+01 -9.12000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48338e+04 -1.52139e+04 -1.25904e+05 3.12848e+04 -9.46187e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 -1.95714e+01 1.96857e-04 DD step 12411999 load imb.: force 16.5% Step Time Lambda 12412000 248240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16637e+03 1.20761e+04 3.46542e+01 8.45735e+01 -9.09923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41739e+04 -1.52366e+04 -1.25041e+05 3.12117e+04 -9.38294e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 2.22428e+01 1.99687e-04 DD step 12412499 load imb.: force 22.1% Step Time Lambda 12412500 248250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07276e+03 1.22297e+04 2.56443e+01 5.56803e+01 -9.10286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47773e+04 -1.52295e+04 -1.25652e+05 3.16534e+04 -9.39982e+04 Temperature Pressure (bar) Constr. rmsd 3.02780e+02 1.23812e+02 1.95732e-04 DD step 12412999 load imb.: force 20.0% Step Time Lambda 12413000 248260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11921e+03 1.23992e+04 2.63893e+01 4.75177e+01 -9.08591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48122e+04 -1.54254e+04 -1.25504e+05 3.13894e+04 -9.41150e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 -6.04083e+01 1.95883e-04 DD step 12413499 load imb.: force 17.9% Step Time Lambda 12413500 248270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16611e+03 1.22704e+04 2.44196e+01 8.33992e+01 -9.11901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49232e+04 -1.52476e+04 -1.25817e+05 3.15034e+04 -9.43132e+04 Temperature Pressure (bar) Constr. rmsd 3.01345e+02 -1.85285e+01 2.11970e-04 DD step 12413999 load imb.: force 19.4% Step Time Lambda 12414000 248280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03673e+03 1.22405e+04 3.05022e+01 6.84452e+01 -9.13288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51052e+04 -1.53015e+04 -1.26359e+05 3.10317e+04 -9.53275e+04 Temperature Pressure (bar) Constr. rmsd 2.96833e+02 1.47732e+00 2.01413e-04 DD step 12414499 load imb.: force 20.0% Step Time Lambda 12414500 248290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90495e+03 1.21172e+04 4.10717e+01 7.17833e+01 -9.10342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51066e+04 -1.51913e+04 -1.26197e+05 3.13708e+04 -9.48263e+04 Temperature Pressure (bar) Constr. rmsd 3.00077e+02 1.98831e+01 1.86797e-04 DD step 12414999 load imb.: force 19.9% Step Time Lambda 12415000 248300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09205e+03 1.22231e+04 4.32291e+01 5.56234e+01 -9.14392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53585e+04 -1.53289e+04 -1.26713e+05 3.11643e+04 -9.55483e+04 Temperature Pressure (bar) Constr. rmsd 2.98102e+02 -6.61067e+01 1.96055e-04 DD step 12415499 load imb.: force 24.1% Step Time Lambda 12415500 248310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18220e+03 1.22024e+04 4.04573e+01 6.43919e+01 -9.12706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44210e+04 -1.52193e+04 -1.25421e+05 3.09709e+04 -9.44506e+04 Temperature Pressure (bar) Constr. rmsd 2.96251e+02 -1.16612e+02 1.88443e-04 DD step 12415999 load imb.: force 18.0% Step Time Lambda 12416000 248320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01481e+03 1.20518e+04 4.33364e+01 6.36019e+01 -9.14735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44699e+04 -1.52415e+04 -1.26011e+05 3.17871e+04 -9.42243e+04 Temperature Pressure (bar) Constr. rmsd 3.04059e+02 7.58503e+01 1.95006e-04 DD step 12416499 load imb.: force 21.3% Step Time Lambda 12416500 248330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19383e+03 1.20425e+04 4.23823e+01 6.87681e+01 -9.10176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47496e+04 -1.52150e+04 -1.25635e+05 3.19743e+04 -9.36604e+04 Temperature Pressure (bar) Constr. rmsd 3.05850e+02 7.69151e+01 1.98248e-04 DD step 12416999 load imb.: force 18.8% Step Time Lambda 12417000 248340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10899e+03 1.22810e+04 1.96363e+01 6.64076e+01 -9.06416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48214e+04 -1.53757e+04 -1.25363e+05 3.14679e+04 -9.38948e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 -2.32499e+00 1.84075e-04 DD step 12417499 load imb.: force 18.3% Step Time Lambda 12417500 248350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17302e+03 1.23901e+04 2.04167e+01 5.15673e+01 -9.15461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48591e+04 -1.53351e+04 -1.26105e+05 3.13354e+04 -9.47698e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 7.53103e+01 2.04210e-04 DD step 12417999 load imb.: force 18.3% Step Time Lambda 12418000 248360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39587e+03 1.24394e+04 2.65043e+01 6.00142e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54334e+04 -1.55087e+04 -1.26178e+05 3.14257e+04 -9.47522e+04 Temperature Pressure (bar) Constr. rmsd 3.00602e+02 -1.52044e+01 1.94664e-04 DD step 12418499 load imb.: force 19.9% Step Time Lambda 12418500 248370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00821e+03 1.25519e+04 1.83894e+01 5.92404e+01 -9.08128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49745e+04 -1.53303e+04 -1.25480e+05 3.13952e+04 -9.40848e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 -6.61082e+01 2.00657e-04 DD step 12418999 load imb.: force 20.5% Step Time Lambda 12419000 248380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04567e+03 1.23449e+04 3.23446e+01 7.44303e+01 -9.13237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45640e+04 -1.52829e+04 -1.25673e+05 3.11585e+04 -9.45147e+04 Temperature Pressure (bar) Constr. rmsd 2.98047e+02 -8.59141e+01 1.92775e-04 DD step 12419499 load imb.: force 18.9% Step Time Lambda 12419500 248390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16039e+03 1.22889e+04 2.51846e+01 5.15565e+01 -9.09634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53995e+04 -1.52849e+04 -1.26122e+05 3.20384e+04 -9.40835e+04 Temperature Pressure (bar) Constr. rmsd 3.06463e+02 -5.60075e+01 1.96171e-04 DD step 12419999 load imb.: force 20.6% Step Time Lambda 12420000 248400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19888e+03 1.22446e+04 3.33537e+01 5.32036e+01 -9.08954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45529e+04 -1.52787e+04 -1.25197e+05 3.11666e+04 -9.40303e+04 Temperature Pressure (bar) Constr. rmsd 2.98124e+02 -8.63033e+00 1.95799e-04 DD step 12420499 load imb.: force 18.5% Step Time Lambda 12420500 248410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12631e+03 1.21852e+04 3.55824e+01 5.84039e+01 -9.06085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52698e+04 -1.53035e+04 -1.25776e+05 3.11206e+04 -9.46557e+04 Temperature Pressure (bar) Constr. rmsd 2.97683e+02 1.18549e+02 1.97366e-04 DD step 12420999 load imb.: force 20.1% Step Time Lambda 12421000 248420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95603e+03 1.21807e+04 2.34869e+01 6.18145e+01 -9.10839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44019e+04 -1.51142e+04 -1.25378e+05 3.18537e+04 -9.35242e+04 Temperature Pressure (bar) Constr. rmsd 3.04696e+02 5.19196e+01 2.01071e-04 DD step 12421499 load imb.: force 23.4% Step Time Lambda 12421500 248430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31016e+03 1.21077e+04 1.80578e+01 7.63952e+01 -9.16232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46703e+04 -1.53217e+04 -1.26103e+05 3.13725e+04 -9.47304e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 -5.57742e+01 1.86739e-04 DD step 12421999 load imb.: force 22.6% Step Time Lambda 12422000 248440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20880e+03 1.21900e+04 4.11454e+01 7.75377e+01 -9.08274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48371e+04 -1.54598e+04 -1.25607e+05 3.15208e+04 -9.40860e+04 Temperature Pressure (bar) Constr. rmsd 3.01512e+02 5.53804e+01 1.99242e-04 DD step 12422499 load imb.: force 19.6% Step Time Lambda 12422500 248450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00154e+03 1.24287e+04 2.83593e+01 4.82155e+01 -9.11244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47240e+04 -1.52934e+04 -1.25635e+05 3.15394e+04 -9.40956e+04 Temperature Pressure (bar) Constr. rmsd 3.01690e+02 9.72308e+01 1.92905e-04 DD step 12422999 load imb.: force 19.3% Step Time Lambda 12423000 248460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10819e+03 1.20989e+04 3.05301e+01 6.07818e+01 -9.13912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42477e+04 -1.51549e+04 -1.25495e+05 3.13637e+04 -9.41317e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -7.95196e+01 1.87254e-04 DD step 12423499 load imb.: force 17.3% Step Time Lambda 12423500 248470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23099e+03 1.24000e+04 3.45565e+01 4.97194e+01 -9.14725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52203e+04 -1.54280e+04 -1.26406e+05 3.12090e+04 -9.51965e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 2.25687e+01 1.87523e-04 DD step 12423999 load imb.: force 20.7% Step Time Lambda 12424000 248480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33163e+03 1.22637e+04 3.88966e+01 4.53581e+01 -9.16685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43216e+04 -1.53710e+04 -1.25681e+05 3.12091e+04 -9.44724e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 -6.06802e+01 1.87771e-04 DD step 12424499 load imb.: force 17.5% Step Time Lambda 12424500 248490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75109e+03 1.23492e+04 3.52469e+01 6.45492e+01 -9.05724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54664e+04 -1.53036e+04 -1.26142e+05 3.12168e+04 -9.49255e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 3.71605e+01 1.91866e-04 DD step 12424999 load imb.: force 21.0% Step Time Lambda 12425000 248500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10867e+03 1.22301e+04 2.87845e+01 7.70304e+01 -9.15315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47824e+04 -1.52980e+04 -1.26167e+05 3.15811e+04 -9.45862e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 5.57374e+01 1.98479e-04 DD step 12425499 load imb.: force 17.5% Step Time Lambda 12425500 248510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06808e+03 1.20699e+04 3.82913e+01 6.94171e+01 -9.12108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41159e+04 -1.52812e+04 -1.25362e+05 3.15502e+04 -9.38121e+04 Temperature Pressure (bar) Constr. rmsd 3.01793e+02 -3.25582e+01 1.91006e-04 DD step 12425999 load imb.: force 22.4% Step Time Lambda 12426000 248520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30176e+03 1.24562e+04 4.31253e+01 8.11457e+01 -9.14797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46483e+04 -1.53684e+04 -1.25614e+05 3.16471e+04 -9.39670e+04 Temperature Pressure (bar) Constr. rmsd 3.02720e+02 1.09286e+00 1.98863e-04 DD step 12426499 load imb.: force 18.1% Step Time Lambda 12426500 248530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21831e+03 1.21396e+04 2.55290e+01 7.49320e+01 -9.08284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47241e+04 -1.52509e+04 -1.25345e+05 3.14402e+04 -9.39049e+04 Temperature Pressure (bar) Constr. rmsd 3.00741e+02 4.70798e+01 1.89737e-04 DD step 12426999 load imb.: force 16.8% Step Time Lambda 12427000 248540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90808e+03 1.21382e+04 3.42861e+01 5.88934e+01 -9.09628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51501e+04 -1.51778e+04 -1.26151e+05 3.11879e+04 -9.49633e+04 Temperature Pressure (bar) Constr. rmsd 2.98328e+02 7.37851e+01 2.04944e-04 DD step 12427499 load imb.: force 18.0% Step Time Lambda 12427500 248550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01675e+03 1.24112e+04 3.38959e+01 7.03271e+01 -9.14853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49970e+04 -1.53902e+04 -1.26340e+05 3.11129e+04 -9.52275e+04 Temperature Pressure (bar) Constr. rmsd 2.97610e+02 7.62134e+01 2.03113e-04 DD step 12427999 load imb.: force 24.4% Step Time Lambda 12428000 248560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05781e+03 1.24474e+04 4.46417e+01 6.79044e+01 -9.10959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55205e+04 -1.52633e+04 -1.26262e+05 3.08050e+04 -9.54570e+04 Temperature Pressure (bar) Constr. rmsd 2.94665e+02 5.45083e+01 1.87908e-04 DD step 12428499 load imb.: force 18.0% Step Time Lambda 12428500 248570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11565e+03 1.24354e+04 3.29710e+01 4.66828e+01 -9.12124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57558e+04 -1.53205e+04 -1.26658e+05 3.17678e+04 -9.48901e+04 Temperature Pressure (bar) Constr. rmsd 3.03875e+02 -3.00534e+00 1.98948e-04 DD step 12428999 load imb.: force 22.1% Step Time Lambda 12429000 248580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05721e+03 1.21182e+04 2.39843e+01 6.27703e+01 -9.11839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45023e+04 -1.51513e+04 -1.25575e+05 3.17487e+04 -9.38266e+04 Temperature Pressure (bar) Constr. rmsd 3.03692e+02 9.01270e+01 1.92514e-04 DD step 12429499 load imb.: force 19.6% Step Time Lambda 12429500 248590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12690e+03 1.22217e+04 3.88238e+01 7.48878e+01 -9.12280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52855e+04 -1.52749e+04 -1.26326e+05 3.12425e+04 -9.50836e+04 Temperature Pressure (bar) Constr. rmsd 2.98850e+02 7.12163e+01 1.92150e-04 DD step 12429999 load imb.: force 19.9% Step Time Lambda 12430000 248600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85946e+03 1.24113e+04 2.22192e+01 5.53896e+01 -9.07640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56767e+04 -1.53100e+04 -1.26402e+05 3.14067e+04 -9.49957e+04 Temperature Pressure (bar) Constr. rmsd 3.00420e+02 -3.05491e+01 2.14171e-04 DD step 12430499 load imb.: force 20.9% Step Time Lambda 12430500 248610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87632e+03 1.22319e+04 3.13314e+01 7.43456e+01 -9.11510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48671e+04 -1.52185e+04 -1.26023e+05 3.13929e+04 -9.46298e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 2.35040e+01 1.96052e-04 DD step 12430999 load imb.: force 20.1% Step Time Lambda 12431000 248620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01051e+03 1.22426e+04 4.15876e+01 4.78322e+01 -9.11650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45910e+04 -1.52324e+04 -1.25646e+05 3.13255e+04 -9.43203e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 2.60402e+01 2.08035e-04 DD step 12431499 load imb.: force 19.6% Step Time Lambda 12431500 248630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00640e+03 1.23177e+04 4.51238e+01 5.45664e+01 -9.10990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45020e+04 -1.53317e+04 -1.25509e+05 3.08205e+04 -9.46885e+04 Temperature Pressure (bar) Constr. rmsd 2.94813e+02 -1.57068e+01 1.83569e-04 DD step 12431999 load imb.: force 18.2% Step Time Lambda 12432000 248640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04156e+03 1.23338e+04 3.22486e+01 6.61060e+01 -9.10228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44276e+04 -1.51099e+04 -1.25087e+05 3.14826e+04 -9.36041e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 1.21217e+01 2.05065e-04 DD step 12432499 load imb.: force 20.8% Step Time Lambda 12432500 248650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07754e+03 1.20261e+04 3.84664e+01 5.50025e+01 -9.10867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40869e+04 -1.49621e+04 -1.24939e+05 3.13009e+04 -9.36377e+04 Temperature Pressure (bar) Constr. rmsd 2.99409e+02 1.28875e+02 1.95827e-04 DD step 12432999 load imb.: force 19.3% Step Time Lambda 12433000 248660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08624e+03 1.22481e+04 3.63467e+01 6.50695e+01 -9.12211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44123e+04 -1.52675e+04 -1.25465e+05 3.13509e+04 -9.41141e+04 Temperature Pressure (bar) Constr. rmsd 2.99887e+02 -2.83613e+01 1.88510e-04 DD step 12433499 load imb.: force 21.3% Step Time Lambda 12433500 248670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09991e+03 1.24808e+04 2.57200e+01 8.56844e+01 -9.12603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51131e+04 -1.53067e+04 -1.25988e+05 3.13245e+04 -9.46634e+04 Temperature Pressure (bar) Constr. rmsd 2.99634e+02 -3.43502e+01 1.88274e-04 DD step 12433999 load imb.: force 18.4% Step Time Lambda 12434000 248680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88426e+03 1.21892e+04 3.47979e+01 5.97086e+01 -9.10465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45866e+04 -1.52581e+04 -1.25723e+05 3.15983e+04 -9.41249e+04 Temperature Pressure (bar) Constr. rmsd 3.02253e+02 1.56702e+01 1.99028e-04 DD step 12434499 load imb.: force 19.3% Step Time Lambda 12434500 248690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97866e+03 1.20112e+04 3.25975e+01 5.72294e+01 -9.13105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41636e+04 -1.51410e+04 -1.25535e+05 3.11293e+04 -9.44061e+04 Temperature Pressure (bar) Constr. rmsd 2.97767e+02 1.56701e+01 2.02058e-04 DD step 12434999 load imb.: force 18.7% Step Time Lambda 12435000 248700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00952e+03 1.22095e+04 3.06992e+01 5.15889e+01 -9.12262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46672e+04 -1.53568e+04 -1.25949e+05 3.15070e+04 -9.44419e+04 Temperature Pressure (bar) Constr. rmsd 3.01379e+02 4.07538e+00 2.01701e-04 DD step 12435499 load imb.: force 18.3% Step Time Lambda 12435500 248710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05906e+03 1.22786e+04 3.13109e+01 6.66119e+01 -9.13255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46967e+04 -1.53604e+04 -1.25947e+05 3.16906e+04 -9.42565e+04 Temperature Pressure (bar) Constr. rmsd 3.03136e+02 -3.10471e+01 1.95358e-04 DD step 12435999 load imb.: force 19.9% Step Time Lambda 12436000 248720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05965e+03 1.24297e+04 3.23947e+01 5.76590e+01 -9.12583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56848e+04 -1.54517e+04 -1.26815e+05 3.17482e+04 -9.50672e+04 Temperature Pressure (bar) Constr. rmsd 3.03687e+02 -4.85930e+00 1.98078e-04 DD step 12436499 load imb.: force 18.6% Step Time Lambda 12436500 248730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10301e+03 1.21209e+04 4.18861e+01 3.77762e+01 -9.05556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48244e+04 -1.51087e+04 -1.25185e+05 3.16370e+04 -9.35482e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 2.99837e+01 1.93732e-04 DD step 12436999 load imb.: force 16.9% Step Time Lambda 12437000 248740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90057e+03 1.22483e+04 2.45867e+01 5.35647e+01 -9.10687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52526e+04 -1.52188e+04 -1.26313e+05 3.18771e+04 -9.44360e+04 Temperature Pressure (bar) Constr. rmsd 3.04920e+02 -2.85034e+01 2.14892e-04 DD step 12437499 load imb.: force 20.9% Step Time Lambda 12437500 248750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12046e+03 1.21672e+04 2.55792e+01 8.24502e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48733e+04 -1.51684e+04 -1.25862e+05 3.17491e+04 -9.41134e+04 Temperature Pressure (bar) Constr. rmsd 3.03696e+02 2.98368e+01 2.02373e-04 DD step 12437999 load imb.: force 19.0% Step Time Lambda 12438000 248760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92291e+03 1.22085e+04 4.15168e+01 4.89425e+01 -9.04853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52432e+04 -1.52113e+04 -1.25718e+05 3.13454e+04 -9.43725e+04 Temperature Pressure (bar) Constr. rmsd 2.99834e+02 1.12649e+02 2.00774e-04 DD step 12438499 load imb.: force 16.7% Step Time Lambda 12438500 248770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22001e+03 1.22503e+04 2.87601e+01 8.28330e+01 -9.09911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48415e+04 -1.52599e+04 -1.25511e+05 3.10072e+04 -9.45035e+04 Temperature Pressure (bar) Constr. rmsd 2.96599e+02 -4.37625e+01 1.99868e-04 DD step 12438999 load imb.: force 18.5% Step Time Lambda 12439000 248780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16730e+03 1.22419e+04 3.04958e+01 7.12227e+01 -9.11554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45854e+04 -1.53484e+04 -1.25578e+05 3.15635e+04 -9.40148e+04 Temperature Pressure (bar) Constr. rmsd 3.01921e+02 -5.18797e+01 2.00328e-04 DD step 12439499 load imb.: force 17.2% Step Time Lambda 12439500 248790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94291e+03 1.20670e+04 4.30906e+01 5.53409e+01 -9.06277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49137e+04 -1.52368e+04 -1.25670e+05 3.10307e+04 -9.46391e+04 Temperature Pressure (bar) Constr. rmsd 2.96824e+02 6.71689e+01 2.09079e-04 DD step 12439999 load imb.: force 18.4% Step Time Lambda 12440000 248800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10891e+03 1.22189e+04 2.13407e+01 6.56668e+01 -9.10396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50589e+04 -1.53115e+04 -1.25995e+05 3.11784e+04 -9.48168e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 2.13154e+01 2.01206e-04 DD step 12440499 load imb.: force 17.9% Step Time Lambda 12440500 248810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05886e+03 1.22685e+04 2.70773e+01 6.11059e+01 -9.11865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44507e+04 -1.51792e+04 -1.25401e+05 3.15769e+04 -9.38240e+04 Temperature Pressure (bar) Constr. rmsd 3.02049e+02 -3.96021e+01 1.98004e-04 DD step 12440999 load imb.: force 18.1% Step Time Lambda 12441000 248820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04995e+03 1.22958e+04 2.50560e+01 4.18459e+01 -9.14273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52006e+04 -1.53397e+04 -1.26555e+05 3.09250e+04 -9.56299e+04 Temperature Pressure (bar) Constr. rmsd 2.95813e+02 -3.08966e+01 1.89565e-04 DD step 12441499 load imb.: force 17.4% Step Time Lambda 12441500 248830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12662e+03 1.22634e+04 3.59539e+01 6.37379e+01 -9.12296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48831e+04 -1.53064e+04 -1.25929e+05 3.11771e+04 -9.47523e+04 Temperature Pressure (bar) Constr. rmsd 2.98224e+02 6.12985e+01 2.06225e-04 DD step 12441999 load imb.: force 22.6% Step Time Lambda 12442000 248840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28115e+03 1.23429e+04 2.82410e+01 5.58146e+01 -9.13256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49864e+04 -1.53807e+04 -1.25985e+05 3.13099e+04 -9.46746e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 1.69767e+01 1.94763e-04 DD step 12442499 load imb.: force 17.9% Step Time Lambda 12442500 248850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07694e+03 1.22910e+04 2.96339e+01 8.98724e+01 -9.09654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50459e+04 -1.52520e+04 -1.25776e+05 3.13992e+04 -9.43766e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 -6.34341e+01 2.00141e-04 DD step 12442999 load imb.: force 20.5% Step Time Lambda 12443000 248860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91641e+03 1.20571e+04 4.68892e+01 7.93963e+01 -9.05159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45375e+04 -1.52327e+04 -1.25186e+05 3.14501e+04 -9.37361e+04 Temperature Pressure (bar) Constr. rmsd 3.00835e+02 4.81320e+01 1.92261e-04 DD step 12443499 load imb.: force 17.3% Step Time Lambda 12443500 248870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07356e+03 1.22708e+04 1.79123e+01 5.16987e+01 -9.14721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43569e+04 -1.53455e+04 -1.25760e+05 3.13372e+04 -9.44232e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 1.77339e+01 1.96486e-04 DD step 12443999 load imb.: force 21.9% Step Time Lambda 12444000 248880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25045e+03 1.21550e+04 3.38564e+01 4.62283e+01 -9.11541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51436e+04 -1.53327e+04 -1.26145e+05 3.19074e+04 -9.42373e+04 Temperature Pressure (bar) Constr. rmsd 3.05210e+02 -3.78300e+01 2.06313e-04 DD step 12444499 load imb.: force 18.9% Step Time Lambda 12444500 248890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07984e+03 1.21876e+04 1.81431e+01 6.03709e+01 -9.14882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52433e+04 -1.52766e+04 -1.26662e+05 3.16610e+04 -9.50011e+04 Temperature Pressure (bar) Constr. rmsd 3.02853e+02 1.20983e+01 1.83440e-04 DD step 12444999 load imb.: force 18.8% Step Time Lambda 12445000 248900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04517e+03 1.23244e+04 3.10669e+01 6.22204e+01 -9.08514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48947e+04 -1.52504e+04 -1.25534e+05 3.14370e+04 -9.40965e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 -3.46488e+01 2.02081e-04 DD step 12445499 load imb.: force 16.6% Step Time Lambda 12445500 248910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01613e+03 1.20848e+04 3.30249e+01 6.28636e+01 -9.13801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50650e+04 -1.52449e+04 -1.26493e+05 3.16727e+04 -9.48204e+04 Temperature Pressure (bar) Constr. rmsd 3.02965e+02 3.02717e+01 1.92436e-04 DD step 12445999 load imb.: force 15.5% Step Time Lambda 12446000 248920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08889e+03 1.21476e+04 2.50603e+01 8.17027e+01 -9.06772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46613e+04 -1.52637e+04 -1.25259e+05 3.12542e+04 -9.40047e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 -5.46941e+01 1.87144e-04 DD step 12446499 load imb.: force 19.6% Step Time Lambda 12446500 248930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20288e+03 1.24047e+04 3.10050e+01 7.29115e+01 -9.11434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51288e+04 -1.52584e+04 -1.25819e+05 3.10627e+04 -9.47564e+04 Temperature Pressure (bar) Constr. rmsd 2.97130e+02 1.51940e+01 1.86993e-04 DD step 12446999 load imb.: force 18.1% Step Time Lambda 12447000 248940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96872e+03 1.23321e+04 2.41789e+01 5.79445e+01 -9.07123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47644e+04 -1.53211e+04 -1.25415e+05 3.09698e+04 -9.44449e+04 Temperature Pressure (bar) Constr. rmsd 2.96242e+02 4.05796e+01 1.98891e-04 DD step 12447499 load imb.: force 19.7% Step Time Lambda 12447500 248950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02621e+03 1.24882e+04 2.82997e+01 4.46642e+01 -9.12182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51686e+04 -1.53203e+04 -1.26120e+05 3.16166e+04 -9.45032e+04 Temperature Pressure (bar) Constr. rmsd 3.02428e+02 -2.71775e+01 2.06037e-04 DD step 12447999 load imb.: force 18.1% Step Time Lambda 12448000 248960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03959e+03 1.23200e+04 2.79989e+01 6.93079e+01 -9.12597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49166e+04 -1.53432e+04 -1.26063e+05 3.11551e+04 -9.49075e+04 Temperature Pressure (bar) Constr. rmsd 2.98014e+02 2.37899e+01 1.95564e-04 DD step 12448499 load imb.: force 17.9% Step Time Lambda 12448500 248970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08503e+03 1.22065e+04 4.05037e+01 4.70197e+01 -9.11105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45583e+04 -1.52943e+04 -1.25584e+05 3.12817e+04 -9.43024e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 2.80064e+01 1.84119e-04 DD step 12448999 load imb.: force 21.3% Step Time Lambda 12449000 248980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23912e+03 1.21034e+04 4.22331e+01 5.37025e+01 -9.04932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49007e+04 -1.53822e+04 -1.25338e+05 3.14433e+04 -9.38944e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 4.72397e+01 1.97332e-04 DD step 12449499 load imb.: force 19.4% Step Time Lambda 12449500 248990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06424e+03 1.21002e+04 4.05782e+01 6.54621e+01 -9.13110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43247e+04 -1.52167e+04 -1.25582e+05 3.15687e+04 -9.40132e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 -4.94697e+01 2.03037e-04 DD step 12449999 load imb.: force 19.7% Step Time Lambda 12450000 249000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11948e+03 1.23871e+04 2.41840e+01 6.58571e+01 -9.08511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56246e+04 -1.54099e+04 -1.26289e+05 3.18027e+04 -9.44863e+04 Temperature Pressure (bar) Constr. rmsd 3.04208e+02 1.76433e+01 1.90119e-04 DD step 12450499 load imb.: force 18.5% Step Time Lambda 12450500 249010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20100e+03 1.22736e+04 1.90928e+01 4.27710e+01 -9.12201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53228e+04 -1.52141e+04 -1.26221e+05 3.13242e+04 -9.48963e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 8.48137e+01 1.89014e-04 DD step 12450999 load imb.: force 20.4% Step Time Lambda 12451000 249020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14292e+03 1.22785e+04 3.08476e+01 5.88903e+01 -9.11400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48747e+04 -1.54484e+04 -1.25952e+05 3.12550e+04 -9.46969e+04 Temperature Pressure (bar) Constr. rmsd 2.98970e+02 1.36629e+01 1.91240e-04 DD step 12451499 load imb.: force 20.0% Step Time Lambda 12451500 249030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08768e+03 1.20552e+04 3.77849e+01 6.23562e+01 -9.11428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43299e+04 -1.51436e+04 -1.25373e+05 3.19156e+04 -9.34576e+04 Temperature Pressure (bar) Constr. rmsd 3.05289e+02 -2.21582e+00 1.92707e-04 DD step 12451999 load imb.: force 16.5% Step Time Lambda 12452000 249040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89789e+03 1.23195e+04 3.63887e+01 6.77293e+01 -9.09780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49185e+04 -1.52396e+04 -1.25815e+05 3.13661e+04 -9.44486e+04 Temperature Pressure (bar) Constr. rmsd 3.00032e+02 1.18693e+02 1.94166e-04 DD step 12452499 load imb.: force 18.0% Step Time Lambda 12452500 249050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38014e+03 1.23389e+04 2.49818e+01 7.83551e+01 -9.13640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52392e+04 -1.53078e+04 -1.26089e+05 3.20226e+04 -9.40662e+04 Temperature Pressure (bar) Constr. rmsd 3.06311e+02 3.92133e+01 2.11107e-04 DD step 12452999 load imb.: force 18.0% Step Time Lambda 12453000 249060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19536e+03 1.22730e+04 3.01957e+01 6.04146e+01 -9.11833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50016e+04 -1.53647e+04 -1.25991e+05 3.09305e+04 -9.50601e+04 Temperature Pressure (bar) Constr. rmsd 2.95865e+02 -1.47844e+01 1.96691e-04 DD step 12453499 load imb.: force 19.8% Step Time Lambda 12453500 249070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17085e+03 1.20070e+04 2.96270e+01 5.74762e+01 -9.11999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45072e+04 -1.52552e+04 -1.25697e+05 3.12464e+04 -9.44510e+04 Temperature Pressure (bar) Constr. rmsd 2.98887e+02 -8.19216e+01 1.97688e-04 DD step 12453999 load imb.: force 18.0% Step Time Lambda 12454000 249080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22274e+03 1.20617e+04 5.79307e+01 5.65102e+01 -9.09843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45678e+04 -1.52485e+04 -1.25402e+05 3.12687e+04 -9.41329e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 -7.54947e+01 1.90346e-04 DD step 12454499 load imb.: force 21.3% Step Time Lambda 12454500 249090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26687e+03 1.20800e+04 5.02806e+01 9.29814e+01 -9.11931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46067e+04 -1.52908e+04 -1.25600e+05 3.10710e+04 -9.45295e+04 Temperature Pressure (bar) Constr. rmsd 2.97209e+02 3.95504e+01 1.95576e-04 DD step 12454999 load imb.: force 18.8% Step Time Lambda 12455000 249100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14749e+03 1.23791e+04 4.19711e+01 6.93973e+01 -9.12434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50016e+04 -1.53631e+04 -1.25970e+05 3.18673e+04 -9.41029e+04 Temperature Pressure (bar) Constr. rmsd 3.04826e+02 2.51551e+01 1.98610e-04 DD step 12455499 load imb.: force 20.6% Step Time Lambda 12455500 249110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12495e+03 1.23904e+04 3.30063e+01 7.52395e+01 -9.08650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52207e+04 -1.53480e+04 -1.25810e+05 3.12594e+04 -9.45507e+04 Temperature Pressure (bar) Constr. rmsd 2.99011e+02 7.84824e+00 1.93418e-04 DD step 12455999 load imb.: force 18.0% Step Time Lambda 12456000 249120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18975e+03 1.23772e+04 4.11247e+01 6.49948e+01 -9.11268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48149e+04 -1.53135e+04 -1.25582e+05 3.17501e+04 -9.38320e+04 Temperature Pressure (bar) Constr. rmsd 3.03706e+02 1.22515e+02 1.93007e-04 DD step 12456499 load imb.: force 18.8% Step Time Lambda 12456500 249130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24236e+03 1.22488e+04 4.23069e+01 4.65727e+01 -9.13055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.51737e+04 -1.25698e+05 3.12330e+04 -9.44650e+04 Temperature Pressure (bar) Constr. rmsd 2.98759e+02 1.44544e+01 1.99767e-04 DD step 12456999 load imb.: force 18.7% Step Time Lambda 12457000 249140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13370e+03 1.20731e+04 3.72364e+01 4.33274e+01 -9.08684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50037e+04 -1.54222e+04 -1.26007e+05 3.16678e+04 -9.43392e+04 Temperature Pressure (bar) Constr. rmsd 3.02917e+02 -6.08587e+00 1.99769e-04 DD step 12457499 load imb.: force 22.6% Step Time Lambda 12457500 249150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08938e+03 1.21963e+04 3.84136e+01 5.22032e+01 -9.12722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49677e+04 -1.52211e+04 -1.26085e+05 3.18772e+04 -9.42076e+04 Temperature Pressure (bar) Constr. rmsd 3.04921e+02 6.35452e+00 2.06711e-04 DD step 12457999 load imb.: force 18.8% Step Time Lambda 12458000 249160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17318e+03 1.22221e+04 2.82253e+01 6.73156e+01 -9.11360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48969e+04 -1.52207e+04 -1.25763e+05 3.12819e+04 -9.44809e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 -2.49139e+01 1.86142e-04 DD step 12458499 load imb.: force 20.9% Step Time Lambda 12458500 249170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09268e+03 1.22097e+04 2.05761e+01 4.78457e+01 -9.04988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52845e+04 -1.52110e+04 -1.25623e+05 3.13248e+04 -9.42986e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -2.78521e+01 1.92029e-04 DD step 12458999 load imb.: force 20.6% Step Time Lambda 12459000 249180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00324e+03 1.21601e+04 3.29324e+01 5.58549e+01 -9.09682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40215e+04 -1.52634e+04 -1.25001e+05 3.13974e+04 -9.36035e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 -1.52028e+01 2.00021e-04 DD step 12459499 load imb.: force 19.4% Step Time Lambda 12459500 249190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09922e+03 1.21788e+04 2.69088e+01 7.95136e+01 -9.09792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50108e+04 -1.52930e+04 -1.25898e+05 3.12361e+04 -9.46623e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 -2.67030e+00 1.86875e-04 DD step 12459999 load imb.: force 19.6% Step Time Lambda 12460000 249200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13415e+03 1.24213e+04 4.07381e+01 5.70909e+01 -9.08411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48318e+04 -1.54378e+04 -1.25457e+05 3.19138e+04 -9.35436e+04 Temperature Pressure (bar) Constr. rmsd 3.05271e+02 6.84858e+01 1.99924e-04 DD step 12460499 load imb.: force 19.6% Step Time Lambda 12460500 249210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25690e+03 1.21379e+04 2.17783e+01 5.85820e+01 -9.09158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48405e+04 -1.53675e+04 -1.25649e+05 3.11535e+04 -9.44951e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 -5.06716e+01 1.88888e-04 DD step 12460999 load imb.: force 19.1% Step Time Lambda 12461000 249220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04474e+03 1.21588e+04 2.26266e+01 7.12390e+01 -9.12733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40112e+04 -1.51414e+04 -1.25128e+05 3.12941e+04 -9.38343e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 -6.91246e+01 1.90988e-04 DD step 12461499 load imb.: force 20.1% Step Time Lambda 12461500 249230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98858e+03 1.19420e+04 1.48294e+01 6.79940e+01 -9.06062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42922e+04 -1.50022e+04 -1.24887e+05 3.11354e+04 -9.37518e+04 Temperature Pressure (bar) Constr. rmsd 2.97825e+02 -3.63410e+01 1.94579e-04 DD step 12461999 load imb.: force 20.0% Step Time Lambda 12462000 249240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99723e+03 1.22596e+04 4.27781e+01 6.07468e+01 -9.04686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48264e+04 -1.52719e+04 -1.25207e+05 3.12091e+04 -9.39975e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 4.86807e+00 2.01696e-04 DD step 12462499 load imb.: force 18.2% Step Time Lambda 12462500 249250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90698e+03 1.23285e+04 1.41557e+01 7.13331e+01 -9.09722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44359e+04 -1.51826e+04 -1.25270e+05 3.17872e+04 -9.34825e+04 Temperature Pressure (bar) Constr. rmsd 3.04060e+02 -2.45402e+01 1.97752e-04 DD step 12462999 load imb.: force 20.1% Step Time Lambda 12463000 249260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82557e+03 1.24010e+04 2.38225e+01 6.95830e+01 -9.10080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50564e+04 -1.52295e+04 -1.25974e+05 3.15381e+04 -9.44358e+04 Temperature Pressure (bar) Constr. rmsd 3.01677e+02 3.13777e+01 1.98893e-04 DD step 12463499 load imb.: force 21.5% Step Time Lambda 12463500 249270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97635e+03 1.21598e+04 3.34995e+01 7.41854e+01 -9.11440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49884e+04 -1.52584e+04 -1.26147e+05 3.14011e+04 -9.47458e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 6.30193e+01 1.88888e-04 DD step 12463999 load imb.: force 19.9% Step Time Lambda 12464000 249280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03173e+03 1.23039e+04 4.12538e+01 5.50067e+01 -9.08445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47721e+04 -1.52825e+04 -1.25467e+05 3.10325e+04 -9.44346e+04 Temperature Pressure (bar) Constr. rmsd 2.96841e+02 -2.61159e+01 1.94771e-04 DD step 12464499 load imb.: force 19.9% Step Time Lambda 12464500 249290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04116e+03 1.21873e+04 2.54315e+01 4.58007e+01 -9.08407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43445e+04 -1.51336e+04 -1.25019e+05 3.12092e+04 -9.38099e+04 Temperature Pressure (bar) Constr. rmsd 2.98532e+02 -7.10546e+01 1.96088e-04 DD step 12464999 load imb.: force 18.6% Step Time Lambda 12465000 249300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06246e+03 1.20472e+04 2.36730e+01 5.83801e+01 -9.09828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41352e+04 -1.50525e+04 -1.24979e+05 3.14211e+04 -9.35577e+04 Temperature Pressure (bar) Constr. rmsd 3.00558e+02 4.94493e+01 1.92453e-04 DD step 12465499 load imb.: force 21.2% Step Time Lambda 12465500 249310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19783e+03 1.24345e+04 3.46577e+01 6.68698e+01 -9.06060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48743e+04 -1.54360e+04 -1.25183e+05 3.17945e+04 -9.33881e+04 Temperature Pressure (bar) Constr. rmsd 3.04129e+02 -7.25862e+01 1.95869e-04 DD step 12465999 load imb.: force 20.5% Step Time Lambda 12466000 249320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10276e+03 1.21251e+04 2.35579e+01 5.35249e+01 -9.10426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48464e+04 -1.52348e+04 -1.25819e+05 3.12632e+04 -9.45557e+04 Temperature Pressure (bar) Constr. rmsd 2.99047e+02 -1.43335e+00 1.86121e-04 DD step 12466499 load imb.: force 19.0% Step Time Lambda 12466500 249330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12208e+03 1.23954e+04 2.12754e+01 6.81377e+01 -9.07252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54092e+04 -1.52817e+04 -1.25809e+05 3.11110e+04 -9.46982e+04 Temperature Pressure (bar) Constr. rmsd 2.97591e+02 1.14048e+02 2.01409e-04 DD step 12466999 load imb.: force 19.9% Step Time Lambda 12467000 249340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01564e+03 1.21434e+04 2.70419e+01 6.86425e+01 -9.12316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47092e+04 -1.51837e+04 -1.25870e+05 3.11739e+04 -9.46958e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 2.20364e+01 1.90621e-04 DD step 12467499 load imb.: force 18.6% Step Time Lambda 12467500 249350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06850e+03 1.22188e+04 2.89376e+01 4.46713e+01 -9.07652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46158e+04 -1.52525e+04 -1.25273e+05 3.12191e+04 -9.40536e+04 Temperature Pressure (bar) Constr. rmsd 2.98626e+02 2.62293e+01 1.92818e-04 DD step 12467999 load imb.: force 19.4% Step Time Lambda 12468000 249360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05595e+03 1.21912e+04 1.98991e+01 5.52321e+01 -9.09686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49949e+04 -1.53116e+04 -1.25953e+05 3.15865e+04 -9.43662e+04 Temperature Pressure (bar) Constr. rmsd 3.02141e+02 3.17059e+01 2.01124e-04 DD step 12468499 load imb.: force 20.1% Step Time Lambda 12468500 249370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12572e+03 1.22508e+04 2.25788e+01 5.58166e+01 -9.07618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51817e+04 -1.53301e+04 -1.25819e+05 3.17955e+04 -9.40233e+04 Temperature Pressure (bar) Constr. rmsd 3.04140e+02 1.56007e+01 2.09423e-04 DD step 12468999 load imb.: force 22.0% Step Time Lambda 12469000 249380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00435e+03 1.21805e+04 3.72971e+01 6.98393e+01 -9.10783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43279e+04 -1.52424e+04 -1.25357e+05 3.21321e+04 -9.32245e+04 Temperature Pressure (bar) Constr. rmsd 3.07359e+02 -3.14088e+01 1.96076e-04 DD step 12469499 load imb.: force 22.6% Step Time Lambda 12469500 249390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97871e+03 1.21795e+04 3.37421e+01 6.43996e+01 -9.07265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46112e+04 -1.51888e+04 -1.25270e+05 3.15228e+04 -9.37474e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 -2.45454e+01 1.88978e-04 DD step 12469999 load imb.: force 20.4% Step Time Lambda 12470000 249400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93244e+03 1.21638e+04 3.06578e+01 7.32483e+01 -9.03290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47774e+04 -1.52669e+04 -1.25173e+05 3.09336e+04 -9.42396e+04 Temperature Pressure (bar) Constr. rmsd 2.95895e+02 4.00055e+01 1.86015e-04 DD step 12470499 load imb.: force 21.6% Step Time Lambda 12470500 249410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93254e+03 1.25613e+04 4.15583e+01 5.88911e+01 -9.08643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52734e+04 -1.53671e+04 -1.25910e+05 3.16842e+04 -9.42262e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 1.01831e+02 2.04226e-04 DD step 12470999 load imb.: force 18.9% Step Time Lambda 12471000 249420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13358e+03 1.20676e+04 2.66841e+01 9.54965e+01 -9.08056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49150e+04 -1.51981e+04 -1.25595e+05 3.17940e+04 -9.38015e+04 Temperature Pressure (bar) Constr. rmsd 3.04125e+02 2.70069e+01 1.93344e-04 DD step 12471499 load imb.: force 21.9% Step Time Lambda 12471500 249430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99533e+03 1.21183e+04 2.21155e+01 4.95726e+01 -9.05718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49877e+04 -1.52074e+04 -1.25582e+05 3.12516e+04 -9.43299e+04 Temperature Pressure (bar) Constr. rmsd 2.98937e+02 -5.07734e+00 1.84210e-04 DD step 12471999 load imb.: force 19.0% Step Time Lambda 12472000 249440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94046e+03 1.23129e+04 2.64243e+01 5.72860e+01 -9.07761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51299e+04 -1.54304e+04 -1.25999e+05 3.18412e+04 -9.41582e+04 Temperature Pressure (bar) Constr. rmsd 3.04577e+02 -2.39347e+01 1.89501e-04 DD step 12472499 load imb.: force 17.6% Step Time Lambda 12472500 249450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06280e+03 1.21133e+04 2.37973e+01 6.87869e+01 -9.07758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51200e+04 -1.52941e+04 -1.25921e+05 3.12755e+04 -9.46457e+04 Temperature Pressure (bar) Constr. rmsd 2.99166e+02 2.68390e+01 1.91999e-04 DD step 12472999 load imb.: force 19.0% Step Time Lambda 12473000 249460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03821e+03 1.22909e+04 2.05372e+01 7.76076e+01 -9.11830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54588e+04 -1.53266e+04 -1.26541e+05 3.14713e+04 -9.50698e+04 Temperature Pressure (bar) Constr. rmsd 3.01039e+02 8.67378e+01 1.90666e-04 DD step 12473499 load imb.: force 17.8% Step Time Lambda 12473500 249470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20547e+03 1.21686e+04 3.55961e+01 4.21604e+01 -9.08371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49165e+04 -1.52640e+04 -1.25566e+05 3.20445e+04 -9.35213e+04 Temperature Pressure (bar) Constr. rmsd 3.06521e+02 4.68247e+01 1.97668e-04 DD step 12473999 load imb.: force 19.5% Step Time Lambda 12474000 249480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04888e+03 1.22987e+04 2.27418e+01 5.16231e+01 -9.13113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41463e+04 -1.50988e+04 -1.25134e+05 3.15281e+04 -9.36064e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 -2.85350e+01 1.92921e-04 DD step 12474499 load imb.: force 19.9% Step Time Lambda 12474500 249490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08858e+03 1.26464e+04 2.26487e+01 4.61994e+01 -9.13664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55959e+04 -1.53777e+04 -1.26536e+05 3.19792e+04 -9.45570e+04 Temperature Pressure (bar) Constr. rmsd 3.05897e+02 -3.96847e+01 2.15829e-04 DD step 12474999 load imb.: force 22.0% Step Time Lambda 12475000 249500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21938e+03 1.23040e+04 2.55004e+01 4.84369e+01 -9.09695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51604e+04 -1.54420e+04 -1.25975e+05 3.12400e+04 -9.47345e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 1.10224e+02 2.15973e-04 DD step 12475499 load imb.: force 21.2% Step Time Lambda 12475500 249510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20153e+03 1.21248e+04 2.22910e+01 7.35564e+01 -9.11504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47240e+04 -1.52045e+04 -1.25657e+05 3.16120e+04 -9.40448e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 -8.27564e+00 1.86668e-04 DD step 12475999 load imb.: force 18.5% Step Time Lambda 12476000 249520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07231e+03 1.21714e+04 2.87078e+01 5.31148e+01 -9.06671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50174e+04 -1.52022e+04 -1.25561e+05 3.11520e+04 -9.44092e+04 Temperature Pressure (bar) Constr. rmsd 2.97984e+02 4.00299e+01 2.13063e-04 DD step 12476499 load imb.: force 20.8% Step Time Lambda 12476500 249530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10858e+03 1.22022e+04 2.99650e+01 5.81339e+01 -9.07421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47955e+04 -1.52070e+04 -1.25346e+05 3.11531e+04 -9.41927e+04 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 1.22609e+02 1.95239e-04 DD step 12476999 load imb.: force 18.9% Step Time Lambda 12477000 249540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97488e+03 1.22502e+04 3.36353e+01 5.89324e+01 -9.10810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47195e+04 -1.52876e+04 -1.25771e+05 3.09486e+04 -9.48219e+04 Temperature Pressure (bar) Constr. rmsd 2.96039e+02 -1.08741e+01 1.89796e-04 DD step 12477499 load imb.: force 20.1% Step Time Lambda 12477500 249550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14994e+03 1.22908e+04 2.63885e+01 8.63653e+01 -9.09613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49274e+04 -1.53900e+04 -1.25725e+05 3.10651e+04 -9.46602e+04 Temperature Pressure (bar) Constr. rmsd 2.97152e+02 -5.11626e+01 1.87324e-04 DD step 12477999 load imb.: force 18.1% Step Time Lambda 12478000 249560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13949e+03 1.24006e+04 1.99759e+01 7.27840e+01 -9.12626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52028e+04 -1.52474e+04 -1.26080e+05 3.10582e+04 -9.50218e+04 Temperature Pressure (bar) Constr. rmsd 2.97087e+02 5.49548e+01 1.94996e-04 DD step 12478499 load imb.: force 17.1% Step Time Lambda 12478500 249570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91388e+03 1.22118e+04 1.93819e+01 5.33739e+01 -9.08126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51406e+04 -1.52291e+04 -1.25984e+05 3.19737e+04 -9.40103e+04 Temperature Pressure (bar) Constr. rmsd 3.05844e+02 5.85277e+01 1.97139e-04 DD step 12478999 load imb.: force 21.6% Step Time Lambda 12479000 249580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96755e+03 1.23698e+04 2.25941e+01 5.04049e+01 -9.05782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50829e+04 -1.52241e+04 -1.25475e+05 3.19208e+04 -9.35541e+04 Temperature Pressure (bar) Constr. rmsd 3.05338e+02 1.58814e+01 1.97676e-04 DD step 12479499 load imb.: force 18.8% Step Time Lambda 12479500 249590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22768e+03 1.23302e+04 2.40582e+01 7.45929e+01 -9.14297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47783e+04 -1.52386e+04 -1.25790e+05 3.16079e+04 -9.41821e+04 Temperature Pressure (bar) Constr. rmsd 3.02345e+02 4.69258e+01 1.96695e-04 DD step 12479999 load imb.: force 20.8% Step Time Lambda 12480000 249600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06447e+03 1.21851e+04 2.81851e+01 5.52240e+01 -9.07066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49083e+04 -1.53449e+04 -1.25627e+05 3.15056e+04 -9.41212e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 -6.51222e+00 2.10534e-04 DD step 12480499 load imb.: force 21.3% Step Time Lambda 12480500 249610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86525e+03 1.21073e+04 2.48117e+01 6.51982e+01 -9.08079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49390e+04 -1.50536e+04 -1.25738e+05 3.14644e+04 -9.42736e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 7.63658e+01 1.84607e-04 DD step 12480999 load imb.: force 20.3% Step Time Lambda 12481000 249620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95887e+03 1.24433e+04 2.99872e+01 6.68764e+01 -9.11965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50458e+04 -1.52592e+04 -1.26002e+05 3.15114e+04 -9.44910e+04 Temperature Pressure (bar) Constr. rmsd 3.01422e+02 5.44330e+01 1.99254e-04 DD step 12481499 load imb.: force 17.4% Step Time Lambda 12481500 249630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12634e+03 1.21222e+04 2.94668e+01 7.06394e+01 -9.07116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48723e+04 -1.51734e+04 -1.25409e+05 3.12904e+04 -9.41182e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 1.76705e+01 2.00054e-04 DD step 12481999 load imb.: force 18.9% Step Time Lambda 12482000 249640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21408e+03 1.23922e+04 1.78860e+01 5.80798e+01 -9.16096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53215e+04 -1.53670e+04 -1.26616e+05 3.15335e+04 -9.50823e+04 Temperature Pressure (bar) Constr. rmsd 3.01634e+02 6.68698e+01 1.93765e-04 DD step 12482499 load imb.: force 20.3% Step Time Lambda 12482500 249650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21412e+03 1.25369e+04 3.15080e+01 4.42096e+01 -9.09937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52327e+04 -1.53486e+04 -1.25748e+05 3.17297e+04 -9.40185e+04 Temperature Pressure (bar) Constr. rmsd 3.03510e+02 2.06236e+01 1.95626e-04 DD step 12482999 load imb.: force 17.9% Step Time Lambda 12483000 249660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17121e+03 1.22118e+04 3.79227e+01 8.88884e+01 -9.10518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49610e+04 -1.52410e+04 -1.25744e+05 3.09832e+04 -9.47608e+04 Temperature Pressure (bar) Constr. rmsd 2.96369e+02 -3.19471e+01 1.94753e-04 DD step 12483499 load imb.: force 17.5% Step Time Lambda 12483500 249670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98084e+03 1.22985e+04 3.20877e+01 4.70141e+01 -9.10481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45996e+04 -1.52378e+04 -1.25527e+05 3.14055e+04 -9.41215e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 -3.73715e+01 1.97653e-04 DD step 12483999 load imb.: force 19.0% Step Time Lambda 12484000 249680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13793e+03 1.23668e+04 1.94414e+01 7.09762e+01 -9.08370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56539e+04 -1.54398e+04 -1.26336e+05 3.16310e+04 -9.47045e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 1.34337e+02 1.95724e-04 DD step 12484499 load imb.: force 19.8% Step Time Lambda 12484500 249690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15782e+03 1.23343e+04 2.58758e+01 5.39901e+01 -9.07476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46411e+04 -1.52720e+04 -1.25089e+05 3.18357e+04 -9.32531e+04 Temperature Pressure (bar) Constr. rmsd 3.04524e+02 2.28836e+01 2.10216e-04 DD step 12484999 load imb.: force 20.2% Step Time Lambda 12485000 249700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05362e+03 1.23126e+04 2.87108e+01 5.42484e+01 -9.10324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51549e+04 -1.53718e+04 -1.26110e+05 3.15359e+04 -9.45740e+04 Temperature Pressure (bar) Constr. rmsd 3.01656e+02 6.01734e+01 1.94757e-04 DD step 12485499 load imb.: force 17.0% Step Time Lambda 12485500 249710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00707e+03 1.21704e+04 4.17970e+01 5.23451e+01 -9.09102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46768e+04 -1.51361e+04 -1.25452e+05 3.12414e+04 -9.42102e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 2.04108e+01 1.98157e-04 DD step 12485999 load imb.: force 21.1% Step Time Lambda 12486000 249720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06026e+03 1.20714e+04 3.03433e+01 5.69595e+01 -9.08532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45681e+04 -1.51477e+04 -1.25350e+05 3.13506e+04 -9.39994e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 2.67489e+01 1.89999e-04 DD step 12486499 load imb.: force 18.7% Step Time Lambda 12486500 249730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99788e+03 1.22323e+04 3.98688e+01 6.79065e+01 -9.14573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48157e+04 -1.52861e+04 -1.26221e+05 3.10279e+04 -9.51932e+04 Temperature Pressure (bar) Constr. rmsd 2.96797e+02 -2.03042e+01 1.90936e-04 DD step 12486999 load imb.: force 18.9% Step Time Lambda 12487000 249740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16176e+03 1.22142e+04 2.93330e+01 4.35842e+01 -9.10147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54809e+04 -1.52468e+04 -1.26293e+05 3.17396e+04 -9.45538e+04 Temperature Pressure (bar) Constr. rmsd 3.03605e+02 -2.91582e+01 1.91121e-04 DD step 12487499 load imb.: force 20.5% Step Time Lambda 12487500 249750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11742e+03 1.22585e+04 2.49254e+01 7.03633e+01 -9.10091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46503e+04 -1.52509e+04 -1.25439e+05 3.18170e+04 -9.36220e+04 Temperature Pressure (bar) Constr. rmsd 3.04345e+02 -1.71639e+01 2.04753e-04 DD step 12487999 load imb.: force 19.3% Step Time Lambda 12488000 249760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00716e+03 1.21702e+04 3.07582e+01 5.95131e+01 -9.09799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42974e+04 -1.51255e+04 -1.25135e+05 3.11007e+04 -9.40346e+04 Temperature Pressure (bar) Constr. rmsd 2.97494e+02 -6.56012e+01 1.95436e-04 DD step 12488499 load imb.: force 18.8% Step Time Lambda 12488500 249770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11131e+03 1.22755e+04 3.23031e+01 6.79535e+01 -9.14232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48186e+04 -1.53932e+04 -1.26148e+05 3.10194e+04 -9.51285e+04 Temperature Pressure (bar) Constr. rmsd 2.96716e+02 -4.65620e+01 1.92744e-04 DD step 12488999 load imb.: force 21.1% Step Time Lambda 12489000 249780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15517e+03 1.23444e+04 2.86376e+01 6.29161e+01 -9.15105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46478e+04 -1.53109e+04 -1.25878e+05 3.14717e+04 -9.44064e+04 Temperature Pressure (bar) Constr. rmsd 3.01042e+02 -1.90140e+01 1.94383e-04 DD step 12489499 load imb.: force 19.5% Step Time Lambda 12489500 249790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06052e+03 1.20548e+04 4.70254e+01 5.03108e+01 -9.16925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47690e+04 -1.51493e+04 -1.26398e+05 3.08789e+04 -9.55192e+04 Temperature Pressure (bar) Constr. rmsd 2.95372e+02 -7.55144e+01 1.82187e-04 DD step 12489999 load imb.: force 20.3% Step Time Lambda 12490000 249800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95266e+03 1.23044e+04 2.46613e+01 5.36227e+01 -9.11564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50318e+04 -1.52237e+04 -1.26076e+05 3.08334e+04 -9.52431e+04 Temperature Pressure (bar) Constr. rmsd 2.94937e+02 -6.29004e+01 1.90413e-04 DD step 12490499 load imb.: force 19.3% Step Time Lambda 12490500 249810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09693e+03 1.21614e+04 2.04074e+01 7.17325e+01 -9.09508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42376e+04 -1.51588e+04 -1.24997e+05 3.13876e+04 -9.36092e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -1.15473e+00 2.14273e-04 DD step 12490999 load imb.: force 17.4% Step Time Lambda 12491000 249820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96859e+03 1.22018e+04 1.80613e+01 7.89174e+01 -9.17058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45348e+04 -1.51248e+04 -1.26098e+05 3.15244e+04 -9.45737e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 -1.08779e+02 2.04410e-04 DD step 12491499 load imb.: force 18.7% Step Time Lambda 12491500 249830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15995e+03 1.20854e+04 2.18664e+01 6.64310e+01 -9.13236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48003e+04 -1.52477e+04 -1.26038e+05 3.11209e+04 -9.49170e+04 Temperature Pressure (bar) Constr. rmsd 2.97687e+02 -1.55160e+01 1.88087e-04 DD step 12491999 load imb.: force 19.6% Step Time Lambda 12492000 249840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06235e+03 1.21479e+04 2.86438e+01 4.92043e+01 -9.17990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44246e+04 -1.51985e+04 -1.26134e+05 3.18116e+04 -9.43223e+04 Temperature Pressure (bar) Constr. rmsd 3.04294e+02 -4.22360e+01 2.02853e-04 DD step 12492499 load imb.: force 17.3% Step Time Lambda 12492500 249850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15326e+03 1.24238e+04 3.19396e+01 5.62178e+01 -9.07910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54103e+04 -1.53322e+04 -1.25868e+05 3.13433e+04 -9.45250e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -1.31710e+01 1.98578e-04 DD step 12492999 load imb.: force 18.1% Step Time Lambda 12493000 249860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08667e+03 1.20604e+04 2.34058e+01 8.18544e+01 -9.10954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36728e+04 -1.52357e+04 -1.24751e+05 3.09827e+04 -9.37687e+04 Temperature Pressure (bar) Constr. rmsd 2.96365e+02 7.29490e+01 1.93101e-04 DD step 12493499 load imb.: force 20.1% Step Time Lambda 12493500 249870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19431e+03 1.22810e+04 3.23146e+01 4.47621e+01 -9.11751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55018e+04 -1.53014e+04 -1.26426e+05 3.13040e+04 -9.51220e+04 Temperature Pressure (bar) Constr. rmsd 2.99438e+02 9.02695e+01 1.83416e-04 DD step 12493999 load imb.: force 21.4% Step Time Lambda 12494000 249880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14667e+03 1.23168e+04 3.81778e+01 6.59911e+01 -9.14522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51892e+04 -1.53581e+04 -1.26432e+05 3.14304e+04 -9.50015e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 3.06170e+01 1.98673e-04 DD step 12494499 load imb.: force 20.0% Step Time Lambda 12494500 249890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16473e+03 1.21373e+04 3.31613e+01 6.78304e+01 -9.10813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46652e+04 -1.53126e+04 -1.25656e+05 3.11486e+04 -9.45075e+04 Temperature Pressure (bar) Constr. rmsd 2.97952e+02 -5.34516e+01 1.96158e-04 DD step 12494999 load imb.: force 16.6% Step Time Lambda 12495000 249900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03820e+03 1.20815e+04 3.95562e+01 4.83836e+01 -9.11911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44758e+04 -1.51441e+04 -1.25603e+05 3.11012e+04 -9.45021e+04 Temperature Pressure (bar) Constr. rmsd 2.97498e+02 -3.52102e+01 2.06718e-04 DD step 12495499 load imb.: force 17.9% Step Time Lambda 12495500 249910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20595e+03 1.21008e+04 2.64564e+01 6.24642e+01 -9.12798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44133e+04 -1.52215e+04 -1.25519e+05 3.14524e+04 -9.40665e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 -1.02464e+01 1.96760e-04 DD step 12495999 load imb.: force 19.2% Step Time Lambda 12496000 249920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06196e+03 1.22035e+04 2.47942e+01 5.22732e+01 -9.11394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45426e+04 -1.52501e+04 -1.25590e+05 3.10985e+04 -9.44911e+04 Temperature Pressure (bar) Constr. rmsd 2.97473e+02 -1.16907e+02 2.01281e-04 DD step 12496499 load imb.: force 17.3% Step Time Lambda 12496500 249930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12351e+03 1.20052e+04 3.76214e+01 5.89130e+01 -9.09805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50681e+04 -1.53223e+04 -1.26146e+05 3.18440e+04 -9.43019e+04 Temperature Pressure (bar) Constr. rmsd 3.04603e+02 1.18108e+01 1.93643e-04 DD step 12496999 load imb.: force 19.9% Step Time Lambda 12497000 249940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05755e+03 1.22440e+04 2.19242e+01 4.43132e+01 -9.14148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45410e+04 -1.53672e+04 -1.25955e+05 3.08772e+04 -9.50780e+04 Temperature Pressure (bar) Constr. rmsd 2.95355e+02 -5.67280e+01 2.04283e-04 DD step 12497499 load imb.: force 18.2% Step Time Lambda 12497500 249950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23947e+03 1.20994e+04 3.76066e+01 7.92849e+01 -9.10338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45295e+04 -1.53015e+04 -1.25409e+05 3.13490e+04 -9.40601e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 -1.34009e+01 2.02668e-04 DD step 12497999 load imb.: force 18.8% Step Time Lambda 12498000 249960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01699e+03 1.20610e+04 2.48617e+01 5.63818e+01 -9.14879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50088e+04 -1.51208e+04 -1.26458e+05 3.16088e+04 -9.48494e+04 Temperature Pressure (bar) Constr. rmsd 3.02353e+02 2.94320e+01 1.98158e-04 DD step 12498499 load imb.: force 20.4% Step Time Lambda 12498500 249970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02439e+03 1.22281e+04 2.91771e+01 6.86973e+01 -9.10454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45775e+04 -1.52562e+04 -1.25529e+05 3.15221e+04 -9.40066e+04 Temperature Pressure (bar) Constr. rmsd 3.01525e+02 1.05144e+02 1.94403e-04 DD step 12498999 load imb.: force 18.9% Step Time Lambda 12499000 249980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03644e+03 1.22522e+04 4.60256e+01 7.40837e+01 -9.08760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46229e+04 -1.52010e+04 -1.25291e+05 3.14331e+04 -9.38579e+04 Temperature Pressure (bar) Constr. rmsd 3.00673e+02 -6.55360e+01 1.89447e-04 DD step 12499499 load imb.: force 19.0% Step Time Lambda 12499500 249990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07230e+03 1.23086e+04 3.74640e+01 7.99793e+01 -9.08063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49223e+04 -1.51681e+04 -1.25398e+05 3.14061e+04 -9.39922e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 -9.90555e+01 2.00976e-04 DD step 12499999 load imb.: force 20.9% Step Time Lambda 12500000 250000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98124e+03 1.22551e+04 1.86971e+01 6.52881e+01 -9.07170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51909e+04 -1.52906e+04 -1.25878e+05 3.14553e+04 -9.44230e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 1.01359e+02 2.08048e-04 DD step 12500499 load imb.: force 22.2% Step Time Lambda 12500500 250010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15523e+03 1.18255e+04 2.66381e+01 6.12914e+01 -9.10765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39946e+04 -1.51369e+04 -1.25139e+05 3.15623e+04 -9.35771e+04 Temperature Pressure (bar) Constr. rmsd 3.01909e+02 1.58565e+01 1.99608e-04 DD step 12500999 load imb.: force 18.7% Step Time Lambda 12501000 250020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11435e+03 1.22998e+04 3.63186e+01 7.85823e+01 -9.06891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51927e+04 -1.53171e+04 -1.25670e+05 3.13526e+04 -9.43172e+04 Temperature Pressure (bar) Constr. rmsd 2.99903e+02 -4.84146e+01 1.97763e-04 DD step 12501499 load imb.: force 19.3% Step Time Lambda 12501500 250030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07075e+03 1.23245e+04 4.16593e+01 7.61229e+01 -9.09622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50374e+04 -1.54007e+04 -1.25887e+05 3.15659e+04 -9.43214e+04 Temperature Pressure (bar) Constr. rmsd 3.01944e+02 4.88929e+01 1.96846e-04 DD step 12501999 load imb.: force 20.1% Step Time Lambda 12502000 250040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11982e+03 1.22315e+04 2.35015e+01 5.26053e+01 -9.06969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49191e+04 -1.52956e+04 -1.25484e+05 3.08357e+04 -9.46485e+04 Temperature Pressure (bar) Constr. rmsd 2.94959e+02 -1.69643e+01 2.07659e-04 DD step 12502499 load imb.: force 21.7% Step Time Lambda 12502500 250050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85139e+03 1.22143e+04 4.10631e+01 7.82774e+01 -9.07377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46712e+04 -1.51378e+04 -1.25362e+05 3.12857e+04 -9.40760e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 9.32908e+01 1.89492e-04 DD step 12502999 load imb.: force 18.8% Step Time Lambda 12503000 250060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07944e+03 1.20640e+04 3.19300e+01 6.65589e+01 -9.11049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46802e+04 -1.51755e+04 -1.25719e+05 3.15269e+04 -9.41916e+04 Temperature Pressure (bar) Constr. rmsd 3.01571e+02 9.23992e+01 1.86851e-04 DD step 12503499 load imb.: force 20.1% Step Time Lambda 12503500 250070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29607e+03 1.22991e+04 2.14760e+01 6.46397e+01 -9.18092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43388e+04 -1.54065e+04 -1.25873e+05 3.05985e+04 -9.52747e+04 Temperature Pressure (bar) Constr. rmsd 2.92690e+02 -5.26275e+00 1.90967e-04 DD step 12503999 load imb.: force 19.5% Step Time Lambda 12504000 250080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09471e+03 1.24333e+04 3.65332e+01 5.72861e+01 -9.09824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51594e+04 -1.52170e+04 -1.25737e+05 3.09480e+04 -9.47890e+04 Temperature Pressure (bar) Constr. rmsd 2.96033e+02 3.22308e+01 1.89030e-04 DD step 12504499 load imb.: force 18.2% Step Time Lambda 12504500 250090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01590e+03 1.24084e+04 2.46470e+01 6.36089e+01 -9.15047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55448e+04 -1.53093e+04 -1.26846e+05 3.18911e+04 -9.49552e+04 Temperature Pressure (bar) Constr. rmsd 3.05054e+02 4.47310e+01 1.93996e-04 DD step 12504999 load imb.: force 19.3% Step Time Lambda 12505000 250100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06804e+03 1.23714e+04 1.99085e+01 5.90836e+01 -9.09086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48805e+04 -1.52492e+04 -1.25520e+05 3.14133e+04 -9.41065e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 8.88998e+01 1.93571e-04 DD step 12505499 load imb.: force 17.8% Step Time Lambda 12505500 250110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96456e+03 1.23555e+04 3.18813e+01 6.49031e+01 -9.07883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42205e+04 -1.51319e+04 -1.24724e+05 3.12904e+04 -9.34334e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 -3.15401e+01 1.91738e-04 DD step 12505999 load imb.: force 18.1% Step Time Lambda 12506000 250120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10503e+03 1.22075e+04 3.23721e+01 7.60195e+01 -9.10391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49266e+04 -1.52160e+04 -1.25761e+05 3.12198e+04 -9.45410e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 5.51098e+01 1.91265e-04 DD step 12506499 load imb.: force 19.7% Step Time Lambda 12506500 250130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90924e+03 1.20498e+04 1.95041e+01 6.22328e+01 -9.12867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46165e+04 -1.50978e+04 -1.25960e+05 3.11525e+04 -9.48078e+04 Temperature Pressure (bar) Constr. rmsd 2.97989e+02 -4.13268e+01 1.93615e-04 DD step 12506999 load imb.: force 19.2% Step Time Lambda 12507000 250140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03529e+03 1.20497e+04 3.65341e+01 7.24724e+01 -9.13429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41115e+04 -1.52140e+04 -1.25475e+05 3.15759e+04 -9.38986e+04 Temperature Pressure (bar) Constr. rmsd 3.02039e+02 -9.90199e+00 1.94004e-04 DD step 12507499 load imb.: force 20.4% Step Time Lambda 12507500 250150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22765e+03 1.18928e+04 1.89935e+01 4.98322e+01 -9.09988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46304e+04 -1.51525e+04 -1.25592e+05 3.15684e+04 -9.40241e+04 Temperature Pressure (bar) Constr. rmsd 3.01967e+02 5.33250e+01 2.05308e-04 DD step 12507999 load imb.: force 16.9% Step Time Lambda 12508000 250160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88010e+03 1.22969e+04 2.11784e+01 6.18402e+01 -9.09796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50240e+04 -1.52567e+04 -1.26000e+05 3.12853e+04 -9.47150e+04 Temperature Pressure (bar) Constr. rmsd 2.99259e+02 7.81692e+01 1.77041e-04 DD step 12508499 load imb.: force 18.8% Step Time Lambda 12508500 250170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12863e+03 1.22261e+04 2.86011e+01 5.94345e+01 -9.12462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54133e+04 -1.54331e+04 -1.26650e+05 3.16009e+04 -9.50489e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 7.51061e+00 2.03931e-04 DD step 12508999 load imb.: force 18.6% Step Time Lambda 12509000 250180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90342e+03 1.24341e+04 2.61496e+01 7.63125e+01 -9.11581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48906e+04 -1.52972e+04 -1.25906e+05 3.15988e+04 -9.43071e+04 Temperature Pressure (bar) Constr. rmsd 3.02258e+02 -2.92043e+01 1.90782e-04 DD step 12509499 load imb.: force 21.4% Step Time Lambda 12509500 250190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88540e+03 1.21605e+04 2.55772e+01 6.74960e+01 -9.08875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46106e+04 -1.51946e+04 -1.25554e+05 3.18098e+04 -9.37439e+04 Temperature Pressure (bar) Constr. rmsd 3.04277e+02 -1.17329e+01 1.94909e-04 DD step 12509999 load imb.: force 17.2% Step Time Lambda 12510000 250200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17660e+03 1.23316e+04 2.15901e+01 7.14517e+01 -9.11438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45470e+04 -1.53758e+04 -1.25465e+05 3.14357e+04 -9.40296e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 -1.16647e+02 1.91631e-04 DD step 12510499 load imb.: force 21.0% Step Time Lambda 12510500 250210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14291e+03 1.22972e+04 2.20156e+01 6.00850e+01 -9.05372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49667e+04 -1.51939e+04 -1.25176e+05 3.17126e+04 -9.34630e+04 Temperature Pressure (bar) Constr. rmsd 3.03346e+02 1.40553e+01 1.98728e-04 DD step 12510999 load imb.: force 17.6% Step Time Lambda 12511000 250220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89412e+03 1.21911e+04 2.42102e+01 7.06220e+01 -9.13926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47652e+04 -1.53659e+04 -1.26344e+05 3.23992e+04 -9.39445e+04 Temperature Pressure (bar) Constr. rmsd 3.09914e+02 7.93261e+01 2.07846e-04 DD step 12511499 load imb.: force 19.3% Step Time Lambda 12511500 250230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04310e+03 1.19979e+04 2.16768e+01 6.78285e+01 -9.10558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45263e+04 -1.51438e+04 -1.25595e+05 3.13460e+04 -9.42494e+04 Temperature Pressure (bar) Constr. rmsd 2.99840e+02 4.23838e+01 1.98851e-04 DD step 12511999 load imb.: force 19.6% Step Time Lambda 12512000 250240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10562e+03 1.22147e+04 2.54942e+01 7.08549e+01 -9.04139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45123e+04 -1.52592e+04 -1.24769e+05 3.12903e+04 -9.34784e+04 Temperature Pressure (bar) Constr. rmsd 2.99307e+02 -1.58772e+01 1.99495e-04 DD step 12512499 load imb.: force 23.5% Step Time Lambda 12512500 250250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17103e+03 1.22720e+04 1.88312e+01 4.92212e+01 -9.13427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51281e+04 -1.53167e+04 -1.26276e+05 3.14001e+04 -9.48763e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -5.24926e+01 1.98755e-04 DD step 12512999 load imb.: force 19.1% Step Time Lambda 12513000 250260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09665e+03 1.23071e+04 2.76575e+01 8.44487e+01 -9.11846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51134e+04 -1.53040e+04 -1.26086e+05 3.18134e+04 -9.42727e+04 Temperature Pressure (bar) Constr. rmsd 3.04311e+02 -3.74509e+01 1.93729e-04 DD step 12513499 load imb.: force 20.2% Step Time Lambda 12513500 250270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25536e+03 1.20274e+04 3.42183e+01 6.24541e+01 -9.08421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43825e+04 -1.53077e+04 -1.25153e+05 3.15338e+04 -9.36191e+04 Temperature Pressure (bar) Constr. rmsd 3.01636e+02 -5.76779e+01 2.00307e-04 DD step 12513999 load imb.: force 19.9% Step Time Lambda 12514000 250280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99453e+03 1.23018e+04 3.49379e+01 5.60894e+01 -9.11850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46098e+04 -1.52909e+04 -1.25698e+05 3.13645e+04 -9.43339e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 -6.94970e+00 2.04574e-04 DD step 12514499 load imb.: force 17.0% Step Time Lambda 12514500 250290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17796e+03 1.23609e+04 3.03812e+01 6.31024e+01 -9.09804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49958e+04 -1.54232e+04 -1.25767e+05 3.19604e+04 -9.38066e+04 Temperature Pressure (bar) Constr. rmsd 3.05716e+02 -2.77275e+01 1.99125e-04 DD step 12514999 load imb.: force 19.4% Step Time Lambda 12515000 250300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10950e+03 1.25311e+04 3.55498e+01 5.93628e+01 -9.16532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47278e+04 -1.53849e+04 -1.26030e+05 3.15207e+04 -9.45098e+04 Temperature Pressure (bar) Constr. rmsd 3.01511e+02 -3.07214e+00 1.94458e-04 DD step 12515499 load imb.: force 18.9% Step Time Lambda 12515500 250310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00571e+03 1.22776e+04 4.91964e+01 5.97412e+01 -9.11136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47734e+04 -1.51766e+04 -1.25671e+05 3.20256e+04 -9.36458e+04 Temperature Pressure (bar) Constr. rmsd 3.06341e+02 -1.66047e+01 1.90843e-04 DD step 12515999 load imb.: force 20.4% Step Time Lambda 12516000 250320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03268e+03 1.21332e+04 4.17801e+01 7.82694e+01 -9.13239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48215e+04 -1.53154e+04 -1.26175e+05 3.13034e+04 -9.48714e+04 Temperature Pressure (bar) Constr. rmsd 2.99433e+02 8.43542e+01 1.87264e-04 DD step 12516499 load imb.: force 18.0% Step Time Lambda 12516500 250330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01857e+03 1.23489e+04 2.81253e+01 7.87857e+01 -9.08734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43838e+04 -1.51571e+04 -1.24940e+05 3.12934e+04 -9.36466e+04 Temperature Pressure (bar) Constr. rmsd 2.99336e+02 2.08627e+01 2.01995e-04 DD step 12516999 load imb.: force 20.6% Step Time Lambda 12517000 250340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97319e+03 1.22967e+04 3.33749e+01 6.51656e+01 -9.05971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46375e+04 -1.51827e+04 -1.25049e+05 3.12978e+04 -9.37511e+04 Temperature Pressure (bar) Constr. rmsd 2.99379e+02 9.01959e+00 1.89416e-04 DD step 12517499 load imb.: force 19.2% Step Time Lambda 12517500 250350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11769e+03 1.22882e+04 3.20752e+01 8.50091e+01 -9.10950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46769e+04 -1.52757e+04 -1.25525e+05 3.15481e+04 -9.39765e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 -3.19745e+01 1.90676e-04 DD step 12517999 load imb.: force 17.9% Step Time Lambda 12518000 250360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02324e+03 1.22580e+04 4.10738e+01 6.81905e+01 -9.13357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43719e+04 -1.53240e+04 -1.25641e+05 3.15499e+04 -9.40912e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 -7.56304e+01 1.87300e-04 DD step 12518499 load imb.: force 18.4% Step Time Lambda 12518500 250370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15219e+03 1.21521e+04 2.39447e+01 8.58380e+01 -9.11312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41971e+04 -1.52531e+04 -1.25167e+05 3.16942e+04 -9.34731e+04 Temperature Pressure (bar) Constr. rmsd 3.03170e+02 -3.99284e+01 1.97555e-04 DD step 12518999 load imb.: force 15.9% Step Time Lambda 12519000 250380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19866e+03 1.23627e+04 2.24725e+01 5.48365e+01 -9.11422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49185e+04 -1.52715e+04 -1.25694e+05 3.13326e+04 -9.43610e+04 Temperature Pressure (bar) Constr. rmsd 2.99711e+02 2.24914e+01 1.96526e-04 DD step 12519499 load imb.: force 17.3% Step Time Lambda 12519500 250390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09351e+03 1.21936e+04 1.62153e+01 5.28770e+01 -9.09153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48335e+04 -1.52374e+04 -1.25630e+05 3.18038e+04 -9.38261e+04 Temperature Pressure (bar) Constr. rmsd 3.04219e+02 -3.16008e+01 2.01853e-04 DD step 12519999 load imb.: force 16.5% Step Time Lambda 12520000 250400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26562e+03 1.24516e+04 3.11800e+01 5.23536e+01 -9.12961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47456e+04 -1.55034e+04 -1.25744e+05 3.15831e+04 -9.41612e+04 Temperature Pressure (bar) Constr. rmsd 3.02108e+02 1.13724e+01 1.93390e-04 DD step 12520499 load imb.: force 21.5% Step Time Lambda 12520500 250410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08312e+03 1.21376e+04 2.95184e+01 4.98345e+01 -9.09719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47397e+04 -1.50990e+04 -1.25511e+05 3.10257e+04 -9.44848e+04 Temperature Pressure (bar) Constr. rmsd 2.96776e+02 7.73716e+01 1.89419e-04 DD step 12520999 load imb.: force 20.0% Step Time Lambda 12521000 250420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04774e+03 1.21562e+04 2.16208e+01 5.67185e+01 -9.05662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56665e+04 -1.52446e+04 -1.26195e+05 3.10840e+04 -9.51109e+04 Temperature Pressure (bar) Constr. rmsd 2.97334e+02 3.23780e+01 1.95356e-04 DD step 12521499 load imb.: force 19.7% Step Time Lambda 12521500 250430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97631e+03 1.19846e+04 1.64270e+01 4.76951e+01 -9.06880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45696e+04 -1.51097e+04 -1.25342e+05 3.10007e+04 -9.43416e+04 Temperature Pressure (bar) Constr. rmsd 2.96536e+02 6.52656e+01 2.01092e-04 DD step 12521999 load imb.: force 22.5% Step Time Lambda 12522000 250440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93987e+03 1.24088e+04 1.73987e+01 5.42067e+01 -9.10359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46579e+04 -1.53095e+04 -1.25583e+05 3.14220e+04 -9.41610e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 -3.28081e+01 2.11908e-04 DD step 12522499 load imb.: force 16.4% Step Time Lambda 12522500 250450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02853e+03 1.21799e+04 1.97904e+01 6.87084e+01 -9.15609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44691e+04 -1.52802e+04 -1.26013e+05 3.10800e+04 -9.49334e+04 Temperature Pressure (bar) Constr. rmsd 2.97295e+02 -4.66011e+01 1.93679e-04 DD step 12522999 load imb.: force 20.5% Step Time Lambda 12523000 250460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88658e+03 1.22625e+04 1.61602e+01 7.04869e+01 -9.12059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44328e+04 -1.51905e+04 -1.25594e+05 3.15240e+04 -9.40695e+04 Temperature Pressure (bar) Constr. rmsd 3.01542e+02 3.28523e+01 1.97575e-04 DD step 12523499 load imb.: force 19.4% Step Time Lambda 12523500 250470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10652e+03 1.24070e+04 4.07101e+01 4.99801e+01 -9.13931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51246e+04 -1.52800e+04 -1.26193e+05 3.16952e+04 -9.44983e+04 Temperature Pressure (bar) Constr. rmsd 3.03180e+02 -6.23604e+01 1.90793e-04 DD step 12523999 load imb.: force 19.3% Step Time Lambda 12524000 250480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19030e+03 1.24971e+04 2.68277e+01 5.55732e+01 -9.09951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51464e+04 -1.53489e+04 -1.25721e+05 3.15383e+04 -9.41822e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 -3.87790e+01 2.01904e-04 DD step 12524499 load imb.: force 20.3% Step Time Lambda 12524500 250490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87276e+03 1.23090e+04 2.64602e+01 7.86699e+01 -9.07533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47731e+04 -1.51154e+04 -1.25355e+05 3.11767e+04 -9.41783e+04 Temperature Pressure (bar) Constr. rmsd 2.98220e+02 4.29024e+01 1.94476e-04 DD step 12524999 load imb.: force 24.7% Step Time Lambda 12525000 250500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06451e+03 1.21052e+04 3.46478e+01 4.58728e+01 -9.13839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44944e+04 -1.51701e+04 -1.25798e+05 3.12022e+04 -9.45960e+04 Temperature Pressure (bar) Constr. rmsd 2.98464e+02 2.56855e+01 1.94580e-04 DD step 12525499 load imb.: force 21.8% Step Time Lambda 12525500 250510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02004e+03 1.19902e+04 2.02346e+01 7.51943e+01 -9.09190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40852e+04 -1.51229e+04 -1.25021e+05 3.11810e+04 -9.38405e+04 Temperature Pressure (bar) Constr. rmsd 2.98261e+02 9.16974e+00 1.92928e-04 DD step 12525999 load imb.: force 19.0% Step Time Lambda 12526000 250520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94870e+03 1.23373e+04 2.98495e+01 7.68076e+01 -9.11901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48073e+04 -1.51489e+04 -1.25754e+05 3.12790e+04 -9.44747e+04 Temperature Pressure (bar) Constr. rmsd 2.99199e+02 -1.89715e+01 1.89764e-04 DD step 12526499 load imb.: force 23.4% Step Time Lambda 12526500 250530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93026e+03 1.22975e+04 2.33519e+01 4.10093e+01 -9.13000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47211e+04 -1.54128e+04 -1.26142e+05 3.16509e+04 -9.44909e+04 Temperature Pressure (bar) Constr. rmsd 3.02756e+02 3.07082e+01 1.95780e-04 DD step 12526999 load imb.: force 18.3% Step Time Lambda 12527000 250540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95729e+03 1.24172e+04 2.23433e+01 7.01310e+01 -9.13075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49127e+04 -1.52006e+04 -1.25954e+05 3.11157e+04 -9.48381e+04 Temperature Pressure (bar) Constr. rmsd 2.97637e+02 4.81152e+01 1.95170e-04 DD step 12527499 load imb.: force 20.5% Step Time Lambda 12527500 250550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87688e+03 1.23212e+04 1.93518e+01 6.00953e+01 -9.11381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47713e+04 -1.52171e+04 -1.25849e+05 3.11433e+04 -9.47057e+04 Temperature Pressure (bar) Constr. rmsd 2.97901e+02 1.98450e+01 1.98819e-04 DD step 12527999 load imb.: force 19.4% Step Time Lambda 12528000 250560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19301e+03 1.22188e+04 3.11764e+01 7.85684e+01 -9.14429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46645e+04 -1.53448e+04 -1.25931e+05 3.13504e+04 -9.45802e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 -3.72113e+01 2.05794e-04 DD step 12528499 load imb.: force 20.0% Step Time Lambda 12528500 250570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04308e+03 1.22030e+04 2.05613e+01 5.80216e+01 -9.12644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49332e+04 -1.53338e+04 -1.26207e+05 3.10424e+04 -9.51643e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 1.93379e+01 1.81240e-04 DD step 12528999 load imb.: force 20.8% Step Time Lambda 12529000 250580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12328e+03 1.21282e+04 2.60773e+01 5.29136e+01 -9.14590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46923e+04 -1.52347e+04 -1.26055e+05 3.11160e+04 -9.49395e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 6.42245e+00 1.98597e-04 DD step 12529499 load imb.: force 18.6% Step Time Lambda 12529500 250590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95855e+03 1.22348e+04 2.72549e+01 4.40033e+01 -9.08649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52668e+04 -1.53272e+04 -1.26194e+05 3.14851e+04 -9.47091e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 -1.60735e+01 2.05670e-04 DD step 12529999 load imb.: force 16.2% Step Time Lambda 12530000 250600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96689e+03 1.22409e+04 3.09847e+01 6.91063e+01 -9.09978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52112e+04 -1.52346e+04 -1.26136e+05 3.11425e+04 -9.49933e+04 Temperature Pressure (bar) Constr. rmsd 2.97893e+02 5.03684e+01 1.88837e-04 DD step 12530499 load imb.: force 19.7% Step Time Lambda 12530500 250610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22373e+03 1.22766e+04 3.85266e+01 6.83697e+01 -9.14836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51355e+04 -1.53477e+04 -1.26360e+05 3.13752e+04 -9.49843e+04 Temperature Pressure (bar) Constr. rmsd 3.00119e+02 1.03427e+01 1.85997e-04 DD step 12530999 load imb.: force 20.2% Step Time Lambda 12531000 250620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03235e+03 1.23278e+04 3.26821e+01 6.26631e+01 -9.11411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43630e+04 -1.53002e+04 -1.25349e+05 3.13282e+04 -9.40207e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 -1.54531e+00 2.13297e-04 DD step 12531499 load imb.: force 19.2% Step Time Lambda 12531500 250630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02821e+03 1.23088e+04 1.80110e+01 9.83222e+01 -9.09489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48485e+04 -1.53167e+04 -1.25661e+05 3.13599e+04 -9.43009e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 2.57208e+01 1.90202e-04 DD step 12531999 load imb.: force 20.8% Step Time Lambda 12532000 250640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16201e+03 1.24078e+04 4.10057e+01 5.29992e+01 -9.06007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49801e+04 -1.52437e+04 -1.25161e+05 3.16367e+04 -9.35239e+04 Temperature Pressure (bar) Constr. rmsd 3.02621e+02 2.29024e+01 2.01079e-04 DD step 12532499 load imb.: force 19.0% Step Time Lambda 12532500 250650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26261e+03 1.23364e+04 1.76487e+01 5.53193e+01 -9.04907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51149e+04 -1.53189e+04 -1.25253e+05 3.12537e+04 -9.39989e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 -6.18677e+01 1.89242e-04 DD step 12532999 load imb.: force 19.7% Step Time Lambda 12533000 250660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23031e+03 1.21264e+04 3.26013e+01 5.91875e+01 -9.08590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42108e+04 -1.51137e+04 -1.24735e+05 3.09329e+04 -9.38021e+04 Temperature Pressure (bar) Constr. rmsd 2.95888e+02 8.51874e+01 1.86846e-04 DD step 12533499 load imb.: force 22.8% Step Time Lambda 12533500 250670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08505e+03 1.21401e+04 2.43311e+01 5.70657e+01 -9.06195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46498e+04 -1.52120e+04 -1.25175e+05 3.13312e+04 -9.38436e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 -2.26814e+01 1.99882e-04 DD step 12533999 load imb.: force 20.1% Step Time Lambda 12534000 250680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08207e+03 1.21919e+04 2.93578e+01 6.41021e+01 -9.04011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46504e+04 -1.51288e+04 -1.24813e+05 3.16008e+04 -9.32122e+04 Temperature Pressure (bar) Constr. rmsd 3.02277e+02 8.90766e+01 2.06204e-04 DD step 12534499 load imb.: force 19.7% Step Time Lambda 12534500 250690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05395e+03 1.21774e+04 3.04090e+01 5.29194e+01 -9.17275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46540e+04 -1.51199e+04 -1.26187e+05 3.15241e+04 -9.46627e+04 Temperature Pressure (bar) Constr. rmsd 3.01544e+02 3.53382e+01 1.90823e-04 DD step 12534999 load imb.: force 17.7% Step Time Lambda 12535000 250700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92392e+03 1.22824e+04 2.60300e+01 4.90795e+01 -9.01379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52917e+04 -1.53171e+04 -1.25465e+05 3.15233e+04 -9.39420e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 -1.77563e+01 1.83716e-04 DD step 12535499 load imb.: force 18.5% Step Time Lambda 12535500 250710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95940e+03 1.20940e+04 2.06139e+01 6.79203e+01 -9.17724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42949e+04 -1.52436e+04 -1.26169e+05 3.23109e+04 -9.38581e+04 Temperature Pressure (bar) Constr. rmsd 3.09070e+02 -1.57260e+01 2.07625e-04 DD step 12535999 load imb.: force 17.5% Step Time Lambda 12536000 250720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02668e+03 1.24627e+04 2.85197e+01 8.49965e+01 -9.14102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44607e+04 -1.52559e+04 -1.25524e+05 3.16331e+04 -9.38910e+04 Temperature Pressure (bar) Constr. rmsd 3.02586e+02 1.09141e+01 1.97519e-04 DD step 12536499 load imb.: force 19.1% Step Time Lambda 12536500 250730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14643e+03 1.23915e+04 2.87507e+01 4.73347e+01 -9.10675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51686e+04 -1.53125e+04 -1.25934e+05 3.13568e+04 -9.45777e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 3.39056e+01 1.90808e-04 DD step 12536999 load imb.: force 18.2% Step Time Lambda 12537000 250740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89680e+03 1.22022e+04 2.64882e+01 6.85453e+01 -9.08360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53855e+04 -1.51475e+04 -1.26175e+05 3.10217e+04 -9.51534e+04 Temperature Pressure (bar) Constr. rmsd 2.96737e+02 1.55468e+00 1.95257e-04 DD step 12537499 load imb.: force 16.2% Step Time Lambda 12537500 250750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10664e+03 1.21327e+04 4.54422e+01 6.43886e+01 -9.08506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48239e+04 -1.53813e+04 -1.25707e+05 3.18936e+04 -9.38129e+04 Temperature Pressure (bar) Constr. rmsd 3.05078e+02 -2.01079e+00 1.95246e-04 DD step 12537999 load imb.: force 17.3% Step Time Lambda 12538000 250760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96431e+03 1.22699e+04 4.39823e+01 7.01815e+01 -9.08442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46601e+04 -1.52684e+04 -1.25424e+05 3.11440e+04 -9.42804e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 4.59740e+01 1.90371e-04 DD step 12538499 load imb.: force 19.1% Step Time Lambda 12538500 250770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07310e+03 1.23694e+04 3.90024e+01 4.62067e+01 -9.05803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49033e+04 -1.53762e+04 -1.25332e+05 3.13330e+04 -9.39991e+04 Temperature Pressure (bar) Constr. rmsd 2.99715e+02 -5.82746e+00 1.86030e-04 DD step 12538999 load imb.: force 20.0% Step Time Lambda 12539000 250780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02975e+03 1.21856e+04 3.21579e+01 7.17298e+01 -9.08263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45317e+04 -1.51624e+04 -1.25201e+05 3.10725e+04 -9.41285e+04 Temperature Pressure (bar) Constr. rmsd 2.97224e+02 3.80144e+00 1.89937e-04 DD step 12539499 load imb.: force 20.3% Step Time Lambda 12539500 250790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04674e+03 1.22523e+04 2.89338e+01 4.04383e+01 -9.12301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48537e+04 -1.52498e+04 -1.25965e+05 3.13427e+04 -9.46224e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 2.41834e+01 1.97080e-04 DD step 12539999 load imb.: force 18.9% Step Time Lambda 12540000 250800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86028e+03 1.20583e+04 2.57676e+01 5.86102e+01 -9.11476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45082e+04 -1.52092e+04 -1.25862e+05 3.20552e+04 -9.38069e+04 Temperature Pressure (bar) Constr. rmsd 3.06624e+02 8.42105e+01 1.92927e-04 DD step 12540499 load imb.: force 16.9% Step Time Lambda 12540500 250810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12389e+03 1.20175e+04 4.01360e+01 6.85266e+01 -9.07896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42983e+04 -1.51451e+04 -1.24983e+05 3.17212e+04 -9.32616e+04 Temperature Pressure (bar) Constr. rmsd 3.03429e+02 -2.58549e+01 2.00380e-04 DD step 12540999 load imb.: force 18.8% Step Time Lambda 12541000 250820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23899e+03 1.23770e+04 2.39823e+01 8.44778e+01 -9.07131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53581e+04 -1.53507e+04 -1.25697e+05 3.12254e+04 -9.44720e+04 Temperature Pressure (bar) Constr. rmsd 2.98687e+02 8.40070e+01 1.98947e-04 DD step 12541499 load imb.: force 17.9% Step Time Lambda 12541500 250830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26609e+03 1.23727e+04 3.23462e+01 5.01986e+01 -9.13012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49730e+04 -1.53226e+04 -1.25875e+05 3.20922e+04 -9.37833e+04 Temperature Pressure (bar) Constr. rmsd 3.06977e+02 -2.18443e+01 2.01736e-04 DD step 12541999 load imb.: force 21.4% Step Time Lambda 12542000 250840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99725e+03 1.22586e+04 4.14523e+01 7.57981e+01 -9.05385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55639e+04 -1.52987e+04 -1.26028e+05 3.12847e+04 -9.47432e+04 Temperature Pressure (bar) Constr. rmsd 2.99254e+02 9.92866e+01 1.94307e-04 DD step 12542499 load imb.: force 21.2% Step Time Lambda 12542500 250850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89693e+03 1.23807e+04 6.03144e+01 5.41949e+01 -9.09961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49129e+04 -1.52190e+04 -1.25736e+05 3.09254e+04 -9.48105e+04 Temperature Pressure (bar) Constr. rmsd 2.95816e+02 -7.95970e+01 1.90426e-04 DD step 12542999 load imb.: force 19.8% Step Time Lambda 12543000 250860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95586e+03 1.22781e+04 2.23307e+01 6.80322e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50265e+04 -1.52803e+04 -1.26179e+05 3.12448e+04 -9.49338e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 -1.95269e+01 1.98556e-04 DD step 12543499 load imb.: force 17.6% Step Time Lambda 12543500 250870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04137e+03 1.22013e+04 1.96690e+01 6.07940e+01 -9.16908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42815e+04 -1.52293e+04 -1.25879e+05 3.10600e+04 -9.48185e+04 Temperature Pressure (bar) Constr. rmsd 2.97104e+02 -5.73945e+01 1.93691e-04 DD step 12543999 load imb.: force 20.0% Step Time Lambda 12544000 250880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86619e+03 1.22844e+04 2.52962e+01 8.08990e+01 -9.06580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45731e+04 -1.52959e+04 -1.25270e+05 3.19501e+04 -9.33200e+04 Temperature Pressure (bar) Constr. rmsd 3.05618e+02 -1.15597e+01 2.03030e-04 DD step 12544499 load imb.: force 17.6% Step Time Lambda 12544500 250890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82781e+03 1.22818e+04 3.56182e+01 6.46474e+01 -9.08428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41373e+04 -1.51127e+04 -1.24883e+05 3.12511e+04 -9.36320e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 -6.00513e+01 1.80999e-04 DD step 12544999 load imb.: force 22.4% Step Time Lambda 12545000 250900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96278e+03 1.23176e+04 3.63133e+01 5.07283e+01 -9.01926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52116e+04 -1.53054e+04 -1.25342e+05 3.19204e+04 -9.34218e+04 Temperature Pressure (bar) Constr. rmsd 3.05334e+02 -1.11499e+00 1.89389e-04 DD step 12545499 load imb.: force 17.3% Step Time Lambda 12545500 250910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99286e+03 1.21050e+04 3.15193e+01 8.64622e+01 -9.09308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51351e+04 -1.52012e+04 -1.26051e+05 3.08014e+04 -9.52499e+04 Temperature Pressure (bar) Constr. rmsd 2.94630e+02 -6.48512e+00 1.91340e-04 DD step 12545999 load imb.: force 19.9% Step Time Lambda 12546000 250920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05178e+03 1.24238e+04 4.03609e+01 8.50989e+01 -9.13757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50984e+04 -1.53008e+04 -1.26174e+05 3.14994e+04 -9.46746e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 7.05792e+01 2.06604e-04 DD step 12546499 load imb.: force 19.2% Step Time Lambda 12546500 250930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90433e+03 1.22226e+04 2.35708e+01 6.05373e+01 -9.12100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48414e+04 -1.52030e+04 -1.26043e+05 3.15117e+04 -9.45317e+04 Temperature Pressure (bar) Constr. rmsd 3.01425e+02 1.30475e+01 1.91737e-04 DD step 12546999 load imb.: force 18.9% Step Time Lambda 12547000 250940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05596e+03 1.21648e+04 2.75530e+01 4.86914e+01 -9.07125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48733e+04 -1.52002e+04 -1.25489e+05 3.12787e+04 -9.42103e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 -6.29671e+01 1.95242e-04 DD step 12547499 load imb.: force 19.8% Step Time Lambda 12547500 250950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25995e+03 1.23489e+04 3.03394e+01 6.14927e+01 -9.14860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47891e+04 -1.53099e+04 -1.25884e+05 3.10307e+04 -9.48536e+04 Temperature Pressure (bar) Constr. rmsd 2.96824e+02 6.53430e+01 2.02518e-04 DD step 12547999 load imb.: force 17.5% Step Time Lambda 12548000 250960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95387e+03 1.20488e+04 2.72680e+01 6.22821e+01 -9.10071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51142e+04 -1.50571e+04 -1.26086e+05 3.12131e+04 -9.48732e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 7.13089e+01 1.97299e-04 DD step 12548499 load imb.: force 16.6% Step Time Lambda 12548500 250970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83320e+03 1.23875e+04 4.25563e+01 5.25599e+01 -9.03324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50736e+04 -1.53675e+04 -1.25458e+05 3.12922e+04 -9.41656e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 2.85316e+01 2.02106e-04 DD step 12548999 load imb.: force 17.6% Step Time Lambda 12549000 250980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18171e+03 1.23822e+04 3.47912e+01 6.47384e+01 -9.14963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48283e+04 -1.52731e+04 -1.25934e+05 3.14207e+04 -9.45135e+04 Temperature Pressure (bar) Constr. rmsd 3.00554e+02 4.35219e+01 1.98827e-04 DD step 12549499 load imb.: force 20.9% Step Time Lambda 12549500 250990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23478e+03 1.21844e+04 3.32498e+01 4.88470e+01 -9.16334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40725e+04 -1.51285e+04 -1.25333e+05 3.14679e+04 -9.38652e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 -7.80732e+01 1.92816e-04 DD step 12549999 load imb.: force 18.8% Step Time Lambda 12550000 251000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15203e+03 1.25946e+04 3.39449e+01 6.02185e+01 -9.00718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50637e+04 -1.55083e+04 -1.24803e+05 3.14748e+04 -9.33281e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 5.86646e+00 2.08660e-04 DD step 12550499 load imb.: force 19.0% Step Time Lambda 12550500 251010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13012e+03 1.24278e+04 2.68462e+01 6.87243e+01 -9.03698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51804e+04 -1.53569e+04 -1.25254e+05 3.10157e+04 -9.42378e+04 Temperature Pressure (bar) Constr. rmsd 2.96681e+02 -1.11318e+02 1.90897e-04 DD step 12550999 load imb.: force 18.5% Step Time Lambda 12551000 251020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21402e+03 1.22390e+04 4.03779e+01 7.74182e+01 -9.12779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45263e+04 -1.52702e+04 -1.25504e+05 3.13197e+04 -9.41839e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 3.57527e+01 2.04184e-04 DD step 12551499 load imb.: force 20.5% Step Time Lambda 12551500 251030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96793e+03 1.21681e+04 4.15177e+01 4.94536e+01 -9.11767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45704e+04 -1.52128e+04 -1.25733e+05 3.14308e+04 -9.43022e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 -8.52323e+01 2.02153e-04 DD step 12551999 load imb.: force 22.0% Step Time Lambda 12552000 251040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95358e+03 1.23915e+04 2.77628e+01 7.04779e+01 -9.14495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.52023e+04 -1.25570e+05 3.14665e+04 -9.41036e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 -9.32164e+01 1.91620e-04 DD step 12552499 load imb.: force 16.9% Step Time Lambda 12552500 251050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09442e+03 1.21468e+04 2.18897e+01 5.31601e+01 -9.07666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46206e+04 -1.52096e+04 -1.25281e+05 3.18199e+04 -9.34607e+04 Temperature Pressure (bar) Constr. rmsd 3.04372e+02 -5.33845e+01 1.96044e-04 DD step 12552999 load imb.: force 20.4% Step Time Lambda 12553000 251060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05025e+03 1.21201e+04 3.16439e+01 5.43653e+01 -9.08115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40807e+04 -1.51692e+04 -1.24805e+05 3.11792e+04 -9.36258e+04 Temperature Pressure (bar) Constr. rmsd 2.98244e+02 -2.57262e+01 2.01107e-04 DD step 12553499 load imb.: force 19.1% Step Time Lambda 12553500 251070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93935e+03 1.23008e+04 2.97743e+01 5.66925e+01 -9.06332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48041e+04 -1.52792e+04 -1.25390e+05 3.14915e+04 -9.38984e+04 Temperature Pressure (bar) Constr. rmsd 3.01232e+02 -5.34309e+01 2.10370e-04 DD step 12553999 load imb.: force 20.9% Step Time Lambda 12554000 251080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09245e+03 1.21648e+04 1.91802e+01 5.30964e+01 -9.06530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51199e+04 -1.52307e+04 -1.25674e+05 3.14602e+04 -9.42139e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 -1.83007e+01 1.88132e-04 DD step 12554499 load imb.: force 18.7% Step Time Lambda 12554500 251090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10978e+03 1.23979e+04 2.89308e+01 5.66481e+01 -9.10585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46955e+04 -1.53695e+04 -1.25530e+05 3.14515e+04 -9.40787e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 -4.99247e+01 2.02743e-04 DD step 12554999 load imb.: force 17.5% Step Time Lambda 12555000 251100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04154e+03 1.24762e+04 1.94913e+01 4.77361e+01 -9.17253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50588e+04 -1.53437e+04 -1.26543e+05 3.14028e+04 -9.51400e+04 Temperature Pressure (bar) Constr. rmsd 3.00384e+02 -3.13207e+01 1.96903e-04 DD step 12555499 load imb.: force 17.7% Step Time Lambda 12555500 251110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90584e+03 1.22178e+04 2.98987e+01 4.89787e+01 -9.11929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41234e+04 -1.50535e+04 -1.25167e+05 3.14864e+04 -9.36809e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 2.79042e+01 2.05253e-04 DD step 12555999 load imb.: force 17.1% Step Time Lambda 12556000 251120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98838e+03 1.22066e+04 1.86249e+01 6.35328e+01 -9.16728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46912e+04 -1.52632e+04 -1.26350e+05 3.16606e+04 -9.46893e+04 Temperature Pressure (bar) Constr. rmsd 3.02849e+02 -1.20105e+01 2.09345e-04 DD step 12556499 load imb.: force 19.0% Step Time Lambda 12556500 251130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12187e+03 1.22891e+04 2.12197e+01 6.04789e+01 -9.09385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52998e+04 -1.53622e+04 -1.26108e+05 3.13808e+04 -9.47272e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 -5.12653e+01 1.98303e-04 DD step 12556999 load imb.: force 18.8% Step Time Lambda 12557000 251140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99020e+03 1.21834e+04 2.50346e+01 5.55735e+01 -9.06335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49575e+04 -1.52260e+04 -1.25563e+05 3.11727e+04 -9.43901e+04 Temperature Pressure (bar) Constr. rmsd 2.98182e+02 1.33576e+01 1.88669e-04 DD step 12557499 load imb.: force 19.7% Step Time Lambda 12557500 251150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17513e+03 1.23444e+04 3.29127e+01 6.40490e+01 -9.06130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49097e+04 -1.53300e+04 -1.25236e+05 3.12189e+04 -9.40173e+04 Temperature Pressure (bar) Constr. rmsd 2.98624e+02 4.91597e+01 2.11303e-04 DD step 12557999 load imb.: force 22.1% Step Time Lambda 12558000 251160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11115e+03 1.23170e+04 2.22775e+01 6.92513e+01 -9.10731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44489e+04 -1.52956e+04 -1.25298e+05 3.11483e+04 -9.41496e+04 Temperature Pressure (bar) Constr. rmsd 2.97949e+02 -3.79272e+01 2.01722e-04 DD step 12558499 load imb.: force 21.9% Step Time Lambda 12558500 251170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97618e+03 1.23359e+04 3.50602e+01 6.21565e+01 -9.07976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49795e+04 -1.50949e+04 -1.25463e+05 3.12764e+04 -9.41862e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 -1.23397e+01 2.01344e-04 DD step 12558999 load imb.: force 17.6% Step Time Lambda 12559000 251180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09577e+03 1.22707e+04 2.27562e+01 4.58732e+01 -9.13305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49441e+04 -1.52796e+04 -1.26119e+05 3.13209e+04 -9.47981e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 -1.11156e+02 2.04547e-04 DD step 12559499 load imb.: force 19.3% Step Time Lambda 12559500 251190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18992e+03 1.22614e+04 3.88962e+01 4.02400e+01 -9.11010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51345e+04 -1.52045e+04 -1.25910e+05 3.12183e+04 -9.46912e+04 Temperature Pressure (bar) Constr. rmsd 2.98618e+02 1.01236e+02 2.00346e-04 DD step 12559999 load imb.: force 20.3% Step Time Lambda 12560000 251200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16352e+03 1.24974e+04 4.41042e+01 5.32476e+01 -9.06030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50227e+04 -1.54588e+04 -1.25326e+05 3.12287e+04 -9.40976e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 -1.94686e+01 2.02014e-04 DD step 12560499 load imb.: force 24.1% Step Time Lambda 12560500 251210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07411e+03 1.21959e+04 3.16764e+01 5.02538e+01 -9.12586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48387e+04 -1.52878e+04 -1.26033e+05 3.14758e+04 -9.45575e+04 Temperature Pressure (bar) Constr. rmsd 3.01081e+02 1.05832e+01 1.95416e-04 DD step 12560999 load imb.: force 19.6% Step Time Lambda 12561000 251220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13750e+03 1.23722e+04 3.19920e+01 7.67562e+01 -9.10140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50734e+04 -1.52207e+04 -1.25690e+05 3.12564e+04 -9.44332e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 2.14761e+01 1.85001e-04 DD step 12561499 load imb.: force 20.1% Step Time Lambda 12561500 251230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21154e+03 1.22943e+04 1.97650e+01 5.53663e+01 -9.14224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50732e+04 -1.52410e+04 -1.26156e+05 3.12424e+04 -9.49133e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 1.35092e+01 1.91088e-04 DD step 12561999 load imb.: force 20.2% Step Time Lambda 12562000 251240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03395e+03 1.23295e+04 3.51333e+01 5.72335e+01 -9.06878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51618e+04 -1.54626e+04 -1.25856e+05 3.11798e+04 -9.46766e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 2.75866e+01 2.02247e-04 DD step 12562499 load imb.: force 23.1% Step Time Lambda 12562500 251250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08224e+03 1.23221e+04 3.21163e+01 6.45011e+01 -9.13793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48186e+04 -1.52839e+04 -1.25981e+05 3.10397e+04 -9.49412e+04 Temperature Pressure (bar) Constr. rmsd 2.96910e+02 6.62158e+00 1.95789e-04 DD step 12562999 load imb.: force 21.8% Step Time Lambda 12563000 251260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09169e+03 1.24686e+04 1.96001e+01 6.38272e+01 -9.13579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45121e+04 -1.53898e+04 -1.25616e+05 3.15055e+04 -9.41106e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 -1.00086e+02 1.96350e-04 DD step 12563499 load imb.: force 18.1% Step Time Lambda 12563500 251270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04841e+03 1.23483e+04 2.66394e+01 7.04672e+01 -9.18112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45090e+04 -1.52476e+04 -1.26074e+05 3.11954e+04 -9.48786e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 -1.47560e+02 2.07797e-04 DD step 12563999 load imb.: force 16.3% Step Time Lambda 12564000 251280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90288e+03 1.22810e+04 2.83286e+01 6.75451e+01 -9.11284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48962e+04 -1.51810e+04 -1.25926e+05 3.16569e+04 -9.42689e+04 Temperature Pressure (bar) Constr. rmsd 3.02814e+02 5.74793e+01 2.01785e-04 DD step 12564499 load imb.: force 16.1% Step Time Lambda 12564500 251290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25068e+03 1.23335e+04 4.03693e+01 6.07589e+01 -9.08991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44793e+04 -1.52830e+04 -1.24976e+05 3.17457e+04 -9.32304e+04 Temperature Pressure (bar) Constr. rmsd 3.03663e+02 -2.35862e+01 1.83675e-04 DD step 12564999 load imb.: force 21.4% Step Time Lambda 12565000 251300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25236e+03 1.23476e+04 3.53407e+01 5.01521e+01 -9.12003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43043e+04 -1.53281e+04 -1.25147e+05 3.13691e+04 -9.37782e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 6.15432e+01 1.93791e-04 DD step 12565499 load imb.: force 21.4% Step Time Lambda 12565500 251310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17389e+03 1.21714e+04 3.50866e+01 6.64299e+01 -9.10747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47001e+04 -1.52464e+04 -1.25574e+05 3.07965e+04 -9.47779e+04 Temperature Pressure (bar) Constr. rmsd 2.94584e+02 7.93345e+00 1.95503e-04 DD step 12565999 load imb.: force 17.7% Step Time Lambda 12566000 251320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14950e+03 1.21521e+04 3.63627e+01 6.29747e+01 -9.11652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42080e+04 -1.51025e+04 -1.25075e+05 3.15858e+04 -9.34889e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 -9.04264e-01 1.96674e-04 DD step 12566499 load imb.: force 18.4% Step Time Lambda 12566500 251330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03462e+03 1.21794e+04 2.70193e+01 5.00828e+01 -9.12723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47643e+04 -1.52419e+04 -1.25987e+05 3.14207e+04 -9.45667e+04 Temperature Pressure (bar) Constr. rmsd 3.00554e+02 -4.64147e+01 1.95489e-04 DD step 12566999 load imb.: force 22.8% Step Time Lambda 12567000 251340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02138e+03 1.19289e+04 2.02886e+01 5.57163e+01 -9.13500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41155e+04 -1.51822e+04 -1.25621e+05 3.15457e+04 -9.40756e+04 Temperature Pressure (bar) Constr. rmsd 3.01750e+02 3.40630e+01 2.00580e-04 DD step 12567499 load imb.: force 19.0% Step Time Lambda 12567500 251350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82390e+03 1.21405e+04 3.56232e+01 5.08935e+01 -9.11190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48571e+04 -1.51871e+04 -1.26112e+05 3.14314e+04 -9.46810e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 -1.34278e+01 1.87579e-04 DD step 12567999 load imb.: force 18.8% Step Time Lambda 12568000 251360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95505e+03 1.21897e+04 2.66969e+01 6.21944e+01 -9.13774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47712e+04 -1.52305e+04 -1.26145e+05 3.13449e+04 -9.48005e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 3.70646e+01 1.95842e-04 DD step 12568499 load imb.: force 20.7% Step Time Lambda 12568500 251370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22742e+03 1.20895e+04 4.06463e+01 8.44870e+01 -9.08110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48111e+04 -1.51331e+04 -1.25313e+05 3.11296e+04 -9.41836e+04 Temperature Pressure (bar) Constr. rmsd 2.97770e+02 3.82127e+01 1.88170e-04 DD step 12568999 load imb.: force 20.3% Step Time Lambda 12569000 251380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12883e+03 1.22037e+04 2.79070e+01 6.57760e+01 -9.09599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39455e+04 -1.52231e+04 -1.24702e+05 3.07728e+04 -9.39295e+04 Temperature Pressure (bar) Constr. rmsd 2.94357e+02 -2.39561e+01 1.92234e-04 DD step 12569499 load imb.: force 20.9% Step Time Lambda 12569500 251390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13894e+03 1.25472e+04 5.49635e+01 5.97002e+01 -9.13144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53799e+04 -1.55240e+04 -1.26418e+05 3.09712e+04 -9.54464e+04 Temperature Pressure (bar) Constr. rmsd 2.96254e+02 -7.17869e+01 1.95710e-04 DD step 12569999 load imb.: force 21.0% Step Time Lambda 12570000 251400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02992e+03 1.23376e+04 3.87605e+01 7.23756e+01 -9.12397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50791e+04 -1.52315e+04 -1.26072e+05 3.13773e+04 -9.46944e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 -2.10837e+01 1.97638e-04 DD step 12570499 load imb.: force 20.7% Step Time Lambda 12570500 251410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23798e+03 1.23511e+04 2.76689e+01 7.41047e+01 -9.13512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52739e+04 -1.53968e+04 -1.26331e+05 3.08396e+04 -9.54914e+04 Temperature Pressure (bar) Constr. rmsd 2.94996e+02 -6.44998e+01 1.89541e-04 DD step 12570999 load imb.: force 20.6% Step Time Lambda 12571000 251420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14936e+03 1.22645e+04 4.48505e+01 4.53276e+01 -9.14394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48622e+04 -1.52324e+04 -1.26030e+05 3.19104e+04 -9.41197e+04 Temperature Pressure (bar) Constr. rmsd 3.05238e+02 -1.01028e+01 2.06729e-04 DD step 12571499 load imb.: force 18.9% Step Time Lambda 12571500 251430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04598e+03 1.23183e+04 3.91111e+01 5.28126e+01 -9.11039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48488e+04 -1.51188e+04 -1.25615e+05 3.11304e+04 -9.44849e+04 Temperature Pressure (bar) Constr. rmsd 2.97777e+02 -9.79074e+01 1.91155e-04 DD step 12571999 load imb.: force 17.5% Step Time Lambda 12572000 251440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07500e+03 1.23281e+04 3.78788e+01 6.99285e+01 -9.07688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50677e+04 -1.52405e+04 -1.25566e+05 3.15223e+04 -9.40438e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 -1.52006e+01 2.14054e-04 DD step 12572499 load imb.: force 20.3% Step Time Lambda 12572500 251450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04117e+03 1.21218e+04 2.89973e+01 4.56269e+01 -9.11231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49188e+04 -1.51968e+04 -1.26001e+05 3.09405e+04 -9.50607e+04 Temperature Pressure (bar) Constr. rmsd 2.95961e+02 1.65927e+02 1.97244e-04 DD step 12572999 load imb.: force 18.3% Step Time Lambda 12573000 251460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13158e+03 1.22341e+04 3.10154e+01 6.57669e+01 -9.15812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42749e+04 -1.52370e+04 -1.25631e+05 3.16538e+04 -9.39767e+04 Temperature Pressure (bar) Constr. rmsd 3.02784e+02 9.94624e-01 1.95364e-04 DD step 12573499 load imb.: force 21.7% Step Time Lambda 12573500 251470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00233e+03 1.23286e+04 4.20187e+01 5.82519e+01 -9.14794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44113e+04 -1.53943e+04 -1.25854e+05 3.09697e+04 -9.48843e+04 Temperature Pressure (bar) Constr. rmsd 2.96240e+02 4.17028e+01 1.87876e-04 DD step 12573999 load imb.: force 20.5% Step Time Lambda 12574000 251480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22495e+03 1.23868e+04 4.03144e+01 5.77726e+01 -9.08638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50671e+04 -1.53972e+04 -1.25618e+05 3.14892e+04 -9.41291e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 -4.28142e+01 1.99603e-04 DD step 12574499 load imb.: force 20.3% Step Time Lambda 12574500 251490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18055e+03 1.19091e+04 5.29115e+01 7.68434e+01 -9.14180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39612e+04 -1.50232e+04 -1.25183e+05 3.13787e+04 -9.38043e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 -1.34903e+01 2.01258e-04 DD step 12574999 load imb.: force 19.4% Step Time Lambda 12575000 251500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19816e+03 1.20996e+04 3.23891e+01 7.23187e+01 -9.10962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49033e+04 -1.53080e+04 -1.25905e+05 3.15682e+04 -9.43368e+04 Temperature Pressure (bar) Constr. rmsd 3.01966e+02 1.04445e+02 1.98880e-04 DD step 12575499 load imb.: force 19.2% Step Time Lambda 12575500 251510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15229e+03 1.23109e+04 3.87216e+01 5.07166e+01 -9.13593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51135e+04 -1.53650e+04 -1.26285e+05 3.11159e+04 -9.51691e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 6.14364e+01 1.92238e-04 DD step 12575999 load imb.: force 19.4% Step Time Lambda 12576000 251520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96564e+03 1.23135e+04 2.82858e+01 8.60819e+01 -9.05215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50670e+04 -1.51342e+04 -1.25329e+05 3.13441e+04 -9.39849e+04 Temperature Pressure (bar) Constr. rmsd 2.99822e+02 5.05138e+01 1.87408e-04 DD step 12576499 load imb.: force 19.5% Step Time Lambda 12576500 251530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10896e+03 1.21675e+04 3.10930e+01 6.00958e+01 -9.06153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52621e+04 -1.52371e+04 -1.25747e+05 3.07197e+04 -9.50271e+04 Temperature Pressure (bar) Constr. rmsd 2.93849e+02 5.85594e+01 2.01044e-04 DD step 12576999 load imb.: force 19.5% Step Time Lambda 12577000 251540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98494e+03 1.23411e+04 4.14753e+01 6.23034e+01 -9.07989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51218e+04 -1.54178e+04 -1.25909e+05 3.13293e+04 -9.45793e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 -1.50627e+01 1.92715e-04 DD step 12577499 load imb.: force 19.6% Step Time Lambda 12577500 251550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07428e+03 1.22714e+04 2.49687e+01 4.98198e+01 -9.07893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47672e+04 -1.51683e+04 -1.25304e+05 3.19356e+04 -9.33688e+04 Temperature Pressure (bar) Constr. rmsd 3.05480e+02 -2.78852e+01 1.96946e-04 DD step 12577999 load imb.: force 21.6% Step Time Lambda 12578000 251560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11554e+03 1.23075e+04 2.73908e+01 8.89915e+01 -9.14876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44227e+04 -1.53692e+04 -1.25740e+05 3.15479e+04 -9.41922e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 -2.33035e+01 2.03212e-04 DD step 12578499 load imb.: force 19.0% Step Time Lambda 12578500 251570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92712e+03 1.25393e+04 1.60308e+01 5.36628e+01 -9.06395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51656e+04 -1.53222e+04 -1.25591e+05 3.15862e+04 -9.40051e+04 Temperature Pressure (bar) Constr. rmsd 3.02137e+02 -1.30616e+02 1.87843e-04 DD step 12578999 load imb.: force 16.7% Step Time Lambda 12579000 251580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93703e+03 1.21659e+04 1.69149e+01 5.33514e+01 -9.10380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39024e+04 -1.51792e+04 -1.24946e+05 3.14845e+04 -9.34619e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 1.41622e+01 1.90975e-04 DD step 12579499 load imb.: force 19.9% Step Time Lambda 12579500 251590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16580e+03 1.23500e+04 2.16692e+01 4.43339e+01 -9.04511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49777e+04 -1.52406e+04 -1.25088e+05 3.14804e+04 -9.36072e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 9.83396e+01 1.91897e-04 DD step 12579999 load imb.: force 21.3% Step Time Lambda 12580000 251600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12953e+03 1.21701e+04 2.91372e+01 7.95714e+01 -9.05760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50790e+04 -1.51065e+04 -1.25353e+05 3.09414e+04 -9.44118e+04 Temperature Pressure (bar) Constr. rmsd 2.95970e+02 6.14922e+01 1.84773e-04 DD step 12580499 load imb.: force 20.0% Step Time Lambda 12580500 251610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19988e+03 1.22387e+04 2.53156e+01 3.99220e+01 -9.09866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47077e+04 -1.52627e+04 -1.25453e+05 3.19537e+04 -9.34995e+04 Temperature Pressure (bar) Constr. rmsd 3.05652e+02 -1.38541e+02 2.09266e-04 DD step 12580999 load imb.: force 19.2% Step Time Lambda 12581000 251620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02002e+03 1.23192e+04 2.79053e+01 7.17731e+01 -9.07363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49437e+04 -1.52902e+04 -1.25531e+05 3.15421e+04 -9.39892e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 -5.29347e+01 1.90218e-04 DD step 12581499 load imb.: force 19.3% Step Time Lambda 12581500 251630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18950e+03 1.21643e+04 2.38188e+01 5.98534e+01 -9.09637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47079e+04 -1.52400e+04 -1.25474e+05 3.12304e+04 -9.42438e+04 Temperature Pressure (bar) Constr. rmsd 2.98734e+02 1.10615e+02 1.94259e-04 DD step 12581999 load imb.: force 20.7% Step Time Lambda 12582000 251640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04250e+03 1.21460e+04 3.11981e+01 5.94577e+01 -9.08649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53864e+04 -1.52080e+04 -1.26180e+05 3.17804e+04 -9.43997e+04 Temperature Pressure (bar) Constr. rmsd 3.03995e+02 7.11678e+01 2.02221e-04 DD step 12582499 load imb.: force 17.8% Step Time Lambda 12582500 251650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15624e+03 1.20017e+04 3.61800e+01 5.13203e+01 -9.10570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40314e+04 -1.52250e+04 -1.25068e+05 3.14148e+04 -9.36531e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 -7.44260e+01 1.93801e-04 DD step 12582999 load imb.: force 21.1% Step Time Lambda 12583000 251660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18874e+03 1.22883e+04 3.63968e+01 9.82876e+01 -9.10369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46526e+04 -1.53762e+04 -1.25454e+05 3.10991e+04 -9.43549e+04 Temperature Pressure (bar) Constr. rmsd 2.97478e+02 -1.18608e+02 1.92951e-04 DD step 12583499 load imb.: force 18.4% Step Time Lambda 12583500 251670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15866e+03 1.22219e+04 2.50628e+01 7.51435e+01 -9.09089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47751e+04 -1.53200e+04 -1.25523e+05 3.10962e+04 -9.44269e+04 Temperature Pressure (bar) Constr. rmsd 2.97450e+02 1.17150e+01 1.91917e-04 DD step 12583999 load imb.: force 25.3% Step Time Lambda 12584000 251680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04899e+03 1.22595e+04 3.34735e+01 5.93656e+01 -9.07678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51300e+04 -1.53181e+04 -1.25815e+05 3.12175e+04 -9.45971e+04 Temperature Pressure (bar) Constr. rmsd 2.98610e+02 -5.76463e+01 1.84466e-04 DD step 12584499 load imb.: force 17.8% Step Time Lambda 12584500 251690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97324e+03 1.23424e+04 2.82254e+01 5.89995e+01 -9.14618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46666e+04 -1.52214e+04 -1.25947e+05 3.11829e+04 -9.47640e+04 Temperature Pressure (bar) Constr. rmsd 2.98280e+02 4.30704e+01 1.94983e-04 DD step 12584999 load imb.: force 18.1% Step Time Lambda 12585000 251700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15360e+03 1.21790e+04 2.63837e+01 6.68088e+01 -9.10149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46738e+04 -1.53447e+04 -1.25608e+05 3.11596e+04 -9.44480e+04 Temperature Pressure (bar) Constr. rmsd 2.98057e+02 7.94464e+01 2.00522e-04 DD step 12585499 load imb.: force 19.7% Step Time Lambda 12585500 251710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12528e+03 1.22600e+04 3.40926e+01 5.77275e+01 -9.08737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51959e+04 -1.51797e+04 -1.25772e+05 3.15474e+04 -9.42248e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 -2.80924e+01 1.83479e-04 DD step 12585999 load imb.: force 17.1% Step Time Lambda 12586000 251720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99130e+03 1.22492e+04 2.85012e+01 6.15139e+01 -9.05909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52982e+04 -1.52518e+04 -1.25810e+05 3.14172e+04 -9.43932e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 3.61024e+01 2.07770e-04 DD step 12586499 load imb.: force 20.0% Step Time Lambda 12586500 251730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90255e+03 1.23573e+04 2.30131e+01 9.68966e+01 -9.12776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50703e+04 -1.52983e+04 -1.26266e+05 3.13883e+04 -9.48781e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 -1.07451e+02 1.94949e-04 DD step 12586999 load imb.: force 17.7% Step Time Lambda 12587000 251740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05384e+03 1.20757e+04 3.01720e+01 6.86675e+01 -9.09248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40618e+04 -1.52028e+04 -1.24961e+05 3.15725e+04 -9.33884e+04 Temperature Pressure (bar) Constr. rmsd 3.02006e+02 -4.25768e+01 1.89157e-04 DD step 12587499 load imb.: force 17.7% Step Time Lambda 12587500 251750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94018e+03 1.22352e+04 2.78549e+01 8.11271e+01 -9.04105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45416e+04 -1.51785e+04 -1.24846e+05 3.16707e+04 -9.31757e+04 Temperature Pressure (bar) Constr. rmsd 3.02945e+02 -1.41728e+01 1.97026e-04 DD step 12587999 load imb.: force 16.9% Step Time Lambda 12588000 251760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00537e+03 1.23065e+04 2.33558e+01 6.66389e+01 -9.11109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45664e+04 -1.51996e+04 -1.25475e+05 3.15749e+04 -9.39000e+04 Temperature Pressure (bar) Constr. rmsd 3.02029e+02 -6.49859e+01 1.97956e-04 DD step 12588499 load imb.: force 18.1% Step Time Lambda 12588500 251770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97555e+03 1.25763e+04 2.47096e+01 5.55927e+01 -9.13268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49341e+04 -1.52553e+04 -1.25884e+05 3.18433e+04 -9.40406e+04 Temperature Pressure (bar) Constr. rmsd 3.04597e+02 1.09355e+02 1.91860e-04 DD step 12588999 load imb.: force 21.3% Step Time Lambda 12589000 251780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94849e+03 1.23301e+04 1.30976e+01 4.89649e+01 -9.06644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51623e+04 -1.52777e+04 -1.25764e+05 3.15658e+04 -9.41979e+04 Temperature Pressure (bar) Constr. rmsd 3.01942e+02 6.87392e+01 1.95385e-04 DD step 12589499 load imb.: force 19.7% Step Time Lambda 12589500 251790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00750e+03 1.20463e+04 3.13077e+01 6.03211e+01 -9.06769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40765e+04 -1.50711e+04 -1.24679e+05 3.15579e+04 -9.31211e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 -7.43306e+01 1.92932e-04 DD step 12589999 load imb.: force 18.9% Step Time Lambda 12590000 251800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09121e+03 1.23938e+04 2.82537e+01 6.18236e+01 -9.14469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49992e+04 -1.53459e+04 -1.26217e+05 3.10080e+04 -9.52088e+04 Temperature Pressure (bar) Constr. rmsd 2.96607e+02 5.29227e+01 1.91714e-04 DD step 12590499 load imb.: force 18.7% Step Time Lambda 12590500 251810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99898e+03 1.22456e+04 2.50708e+01 7.18498e+01 -9.03299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45677e+04 -1.52369e+04 -1.24793e+05 3.13752e+04 -9.34177e+04 Temperature Pressure (bar) Constr. rmsd 3.00119e+02 9.56026e+00 2.06851e-04 DD step 12590999 load imb.: force 24.6% Step Time Lambda 12591000 251820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03965e+03 1.23505e+04 1.95198e+01 5.87455e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49255e+04 -1.52237e+04 -1.25759e+05 3.14261e+04 -9.43332e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 2.07233e+01 2.03279e-04 DD step 12591499 load imb.: force 19.0% Step Time Lambda 12591500 251830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09657e+03 1.20598e+04 2.45123e+01 5.79784e+01 -9.16189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43233e+04 -1.51140e+04 -1.25817e+05 3.16002e+04 -9.42171e+04 Temperature Pressure (bar) Constr. rmsd 3.02272e+02 4.07775e+01 2.05695e-04 DD step 12591999 load imb.: force 20.0% Step Time Lambda 12592000 251840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86965e+03 1.23389e+04 3.13490e+01 7.07189e+01 -9.05300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48797e+04 -1.51915e+04 -1.25291e+05 3.11291e+04 -9.41615e+04 Temperature Pressure (bar) Constr. rmsd 2.97765e+02 9.54975e+00 1.86399e-04 DD step 12592499 load imb.: force 18.5% Step Time Lambda 12592500 251850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80577e+03 1.22833e+04 3.74586e+01 6.86872e+01 -9.07294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53951e+04 -1.51893e+04 -1.26119e+05 3.10153e+04 -9.51033e+04 Temperature Pressure (bar) Constr. rmsd 2.96676e+02 3.48234e+01 1.95384e-04 DD step 12592999 load imb.: force 19.8% Step Time Lambda 12593000 251860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96369e+03 1.21160e+04 2.79567e+01 5.45489e+01 -9.11149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48772e+04 -1.51214e+04 -1.25951e+05 3.16726e+04 -9.42788e+04 Temperature Pressure (bar) Constr. rmsd 3.02964e+02 -1.45775e+01 1.95455e-04 DD step 12593499 load imb.: force 19.4% Step Time Lambda 12593500 251870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14586e+03 1.21779e+04 3.33378e+01 6.56320e+01 -9.07661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52335e+04 -1.52086e+04 -1.25786e+05 3.11373e+04 -9.46482e+04 Temperature Pressure (bar) Constr. rmsd 2.97844e+02 -3.34606e+01 1.96568e-04 DD step 12593999 load imb.: force 17.7% Step Time Lambda 12594000 251880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94754e+03 1.20776e+04 2.41621e+01 6.81911e+01 -9.13819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45339e+04 -1.52460e+04 -1.26044e+05 3.13871e+04 -9.46571e+04 Temperature Pressure (bar) Constr. rmsd 3.00233e+02 -3.64993e-01 1.97245e-04 DD step 12594499 load imb.: force 18.3% Step Time Lambda 12594500 251890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86893e+03 1.21932e+04 2.92312e+01 5.90023e+01 -9.14549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44948e+04 -1.52256e+04 -1.26025e+05 3.14777e+04 -9.45471e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 -4.75718e+01 1.95315e-04 DD step 12594999 load imb.: force 20.0% Step Time Lambda 12595000 251900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15376e+03 1.21925e+04 1.94303e+01 8.04221e+01 -9.11309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43001e+04 -1.52570e+04 -1.25242e+05 3.14423e+04 -9.37996e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 -2.79166e+01 1.86858e-04 DD step 12595499 load imb.: force 20.3% Step Time Lambda 12595500 251910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10866e+03 1.21622e+04 1.94935e+01 7.21826e+01 -9.09112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46961e+04 -1.52111e+04 -1.25456e+05 3.13498e+04 -9.41061e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 6.58971e+01 1.92343e-04 DD step 12595999 load imb.: force 18.0% Step Time Lambda 12596000 251920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86910e+03 1.22181e+04 2.99241e+01 7.90998e+01 -9.10025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51092e+04 -1.51976e+04 -1.26113e+05 3.16543e+04 -9.44588e+04 Temperature Pressure (bar) Constr. rmsd 3.02789e+02 1.90323e+02 2.02024e-04 DD step 12596499 load imb.: force 19.5% Step Time Lambda 12596500 251930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16549e+03 1.21676e+04 2.59509e+01 4.78208e+01 -9.06392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55347e+04 -1.52268e+04 -1.25994e+05 3.18693e+04 -9.41245e+04 Temperature Pressure (bar) Constr. rmsd 3.04846e+02 1.54741e+02 2.02569e-04 DD step 12596999 load imb.: force 17.0% Step Time Lambda 12597000 251940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12965e+03 1.24021e+04 1.32498e+01 4.99639e+01 -9.09246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47749e+04 -1.52217e+04 -1.25326e+05 3.12490e+04 -9.40774e+04 Temperature Pressure (bar) Constr. rmsd 2.98911e+02 -7.22235e+00 1.92318e-04 DD step 12597499 load imb.: force 19.3% Step Time Lambda 12597500 251950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08586e+03 1.22162e+04 2.49366e+01 5.32018e+01 -9.09427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50877e+04 -1.52275e+04 -1.25878e+05 3.16970e+04 -9.41807e+04 Temperature Pressure (bar) Constr. rmsd 3.03197e+02 1.07392e+02 2.07039e-04 DD step 12597999 load imb.: force 18.8% Step Time Lambda 12598000 251960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07516e+03 1.23414e+04 2.51403e+01 5.26276e+01 -9.09238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45326e+04 -1.51978e+04 -1.25160e+05 3.13695e+04 -9.37903e+04 Temperature Pressure (bar) Constr. rmsd 3.00065e+02 -1.70650e+01 1.88772e-04 DD step 12598499 load imb.: force 18.3% Step Time Lambda 12598500 251970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05587e+03 1.20980e+04 2.19228e+01 6.45153e+01 -9.13012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47654e+04 -1.52025e+04 -1.26029e+05 3.16996e+04 -9.43292e+04 Temperature Pressure (bar) Constr. rmsd 3.03222e+02 2.06343e+01 1.90154e-04 DD step 12598999 load imb.: force 17.6% Step Time Lambda 12599000 251980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12085e+03 1.23175e+04 2.53153e+01 4.93935e+01 -9.13030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45924e+04 -1.52433e+04 -1.25626e+05 3.14278e+04 -9.41979e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 5.64341e+01 2.00929e-04 DD step 12599499 load imb.: force 16.8% Step Time Lambda 12599500 251990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23406e+03 1.20163e+04 2.35981e+01 7.49766e+01 -9.11382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50693e+04 -1.53006e+04 -1.26159e+05 3.16350e+04 -9.45242e+04 Temperature Pressure (bar) Constr. rmsd 3.02604e+02 4.94677e+01 1.91143e-04 DD step 12599999 load imb.: force 18.0% Step Time Lambda 12600000 252000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06257e+03 1.24417e+04 3.37968e+01 8.45872e+01 -9.07923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56799e+04 -1.54398e+04 -1.26289e+05 3.11261e+04 -9.51632e+04 Temperature Pressure (bar) Constr. rmsd 2.97736e+02 -9.30797e+00 2.01760e-04 DD step 12600499 load imb.: force 17.0% Step Time Lambda 12600500 252010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05118e+03 1.23381e+04 2.37903e+01 5.69919e+01 -9.10207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50314e+04 -1.52309e+04 -1.25813e+05 3.12647e+04 -9.45483e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 -1.44559e+01 2.01890e-04 DD step 12600999 load imb.: force 18.2% Step Time Lambda 12601000 252020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91618e+03 1.23690e+04 1.48468e+01 6.22774e+01 -9.14928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47882e+04 -1.52543e+04 -1.26173e+05 3.14466e+04 -9.47265e+04 Temperature Pressure (bar) Constr. rmsd 3.00802e+02 7.09742e+00 1.95790e-04 DD step 12601499 load imb.: force 19.7% Step Time Lambda 12601500 252030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97123e+03 1.23299e+04 2.00923e+01 7.32033e+01 -9.09737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50474e+04 -1.54386e+04 -1.26065e+05 3.14059e+04 -9.46595e+04 Temperature Pressure (bar) Constr. rmsd 3.00413e+02 2.64755e+01 1.93382e-04 DD step 12601999 load imb.: force 19.7% Step Time Lambda 12602000 252040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95598e+03 1.22342e+04 4.22332e+01 7.61441e+01 -9.04642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47652e+04 -1.51091e+04 -1.25030e+05 3.13409e+04 -9.36890e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 2.45374e+01 1.93831e-04 DD step 12602499 load imb.: force 20.6% Step Time Lambda 12602500 252050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18278e+03 1.22210e+04 4.58668e+01 6.03387e+01 -9.09088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48355e+04 -1.52429e+04 -1.25477e+05 3.17467e+04 -9.37305e+04 Temperature Pressure (bar) Constr. rmsd 3.03672e+02 3.31035e+01 1.87495e-04 DD step 12602999 load imb.: force 20.5% Step Time Lambda 12603000 252060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09339e+03 1.21123e+04 2.32575e+01 4.96679e+01 -9.04763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46833e+04 -1.51598e+04 -1.25041e+05 3.13237e+04 -9.37169e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 2.62933e+01 1.95157e-04 DD step 12603499 load imb.: force 20.1% Step Time Lambda 12603500 252070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12766e+03 1.21524e+04 2.96338e+01 1.01052e+02 -9.09139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43561e+04 -1.52784e+04 -1.25138e+05 3.14479e+04 -9.36897e+04 Temperature Pressure (bar) Constr. rmsd 3.00815e+02 -9.54080e+01 1.92829e-04 DD step 12603999 load imb.: force 17.9% Step Time Lambda 12604000 252080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93588e+03 1.23383e+04 4.16446e+01 6.25276e+01 -9.11049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48338e+04 -1.52063e+04 -1.25767e+05 3.16865e+04 -9.40802e+04 Temperature Pressure (bar) Constr. rmsd 3.03097e+02 8.71240e+01 1.96875e-04 DD step 12604499 load imb.: force 18.3% Step Time Lambda 12604500 252090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93887e+03 1.22375e+04 3.41562e+01 6.61305e+01 -9.08252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45050e+04 -1.50637e+04 -1.25117e+05 3.12995e+04 -9.38178e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 -5.48896e+01 1.90875e-04 DD step 12604999 load imb.: force 22.9% Step Time Lambda 12605000 252100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22618e+03 1.21644e+04 3.69909e+01 6.72163e+01 -9.09339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48698e+04 -1.51772e+04 -1.25486e+05 3.14186e+04 -9.40675e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 6.10583e+01 1.98224e-04 DD step 12605499 load imb.: force 22.9% Step Time Lambda 12605500 252110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09206e+03 1.21032e+04 3.73765e+01 5.98492e+01 -9.11709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48077e+04 -1.52755e+04 -1.25962e+05 3.11660e+04 -9.47957e+04 Temperature Pressure (bar) Constr. rmsd 2.98118e+02 1.91822e+01 2.03361e-04 DD step 12605999 load imb.: force 16.1% Step Time Lambda 12606000 252120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16995e+03 1.23725e+04 3.45451e+01 6.93649e+01 -9.16105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48917e+04 -1.52521e+04 -1.26108e+05 3.12979e+04 -9.48101e+04 Temperature Pressure (bar) Constr. rmsd 2.99379e+02 3.98282e+01 1.91786e-04 DD step 12606499 load imb.: force 20.6% Step Time Lambda 12606500 252130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06669e+03 1.25596e+04 3.54507e+01 7.41453e+01 -9.12538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53839e+04 -1.53695e+04 -1.26271e+05 3.13179e+04 -9.49533e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 4.74312e+01 1.96775e-04 DD step 12606999 load imb.: force 19.0% Step Time Lambda 12607000 252140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00163e+03 1.25191e+04 2.21001e+01 4.96777e+01 -9.15201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52456e+04 -1.52400e+04 -1.26413e+05 3.08379e+04 -9.55754e+04 Temperature Pressure (bar) Constr. rmsd 2.94980e+02 -2.54783e+01 1.96190e-04 DD step 12607499 load imb.: force 21.7% Step Time Lambda 12607500 252150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09261e+03 1.22451e+04 2.96341e+01 5.31344e+01 -9.11133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48069e+04 -1.52708e+04 -1.25770e+05 3.13302e+04 -9.44403e+04 Temperature Pressure (bar) Constr. rmsd 2.99689e+02 6.46495e+00 1.98086e-04 DD step 12607999 load imb.: force 19.7% Step Time Lambda 12608000 252160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91111e+03 1.23858e+04 2.34271e+01 5.43532e+01 -9.11450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42336e+04 -1.52867e+04 -1.25291e+05 3.16112e+04 -9.36795e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 -9.56246e+01 1.98696e-04 DD step 12608499 load imb.: force 19.5% Step Time Lambda 12608500 252170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99227e+03 1.24877e+04 1.80863e+01 7.73696e+01 -9.08919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52598e+04 -1.53244e+04 -1.25901e+05 3.13713e+04 -9.45293e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 -4.10265e+01 1.91887e-04 DD step 12608999 load imb.: force 19.2% Step Time Lambda 12609000 252180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76504e+03 1.21540e+04 3.72543e+01 7.53181e+01 -9.11043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42866e+04 -1.51692e+04 -1.25528e+05 3.17281e+04 -9.38003e+04 Temperature Pressure (bar) Constr. rmsd 3.03495e+02 3.68763e+00 2.08948e-04 DD step 12609499 load imb.: force 20.8% Step Time Lambda 12609500 252190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12025e+03 1.22666e+04 2.47302e+01 5.47676e+01 -9.10645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44258e+04 -1.51080e+04 -1.25132e+05 3.14585e+04 -9.36734e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 5.58148e+01 2.02821e-04 DD step 12609999 load imb.: force 17.6% Step Time Lambda 12610000 252200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94445e+03 1.22495e+04 3.17247e+01 8.97334e+01 -9.10132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46000e+04 -1.53705e+04 -1.25668e+05 3.14784e+04 -9.41898e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 -7.40463e-01 1.94451e-04 DD step 12610499 load imb.: force 19.4% Step Time Lambda 12610500 252210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94743e+03 1.21262e+04 6.21954e+01 5.69270e+01 -9.07368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48659e+04 -1.52567e+04 -1.25667e+05 3.14556e+04 -9.42110e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 -1.20558e+02 2.09467e-04 DD step 12610999 load imb.: force 18.6% Step Time Lambda 12611000 252220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23632e+03 1.24223e+04 3.08027e+01 7.22787e+01 -9.12562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51651e+04 -1.53791e+04 -1.26039e+05 3.17316e+04 -9.43071e+04 Temperature Pressure (bar) Constr. rmsd 3.03528e+02 7.46744e+01 1.99629e-04 DD step 12611499 load imb.: force 21.6% Step Time Lambda 12611500 252230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95609e+03 1.22148e+04 3.11384e+01 7.43767e+01 -9.11421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43466e+04 -1.51262e+04 -1.25338e+05 3.13796e+04 -9.39589e+04 Temperature Pressure (bar) Constr. rmsd 3.00161e+02 -7.97603e+01 1.79443e-04 DD step 12611999 load imb.: force 18.1% Step Time Lambda 12612000 252240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23573e+03 1.20885e+04 4.89365e+01 9.20036e+01 -9.14968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46229e+04 -1.53631e+04 -1.26018e+05 3.15066e+04 -9.45111e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 2.61606e+01 1.86023e-04 DD step 12612499 load imb.: force 17.9% Step Time Lambda 12612500 252250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03984e+03 1.21218e+04 2.87467e+01 6.14862e+01 -9.07445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50412e+04 -1.51993e+04 -1.25733e+05 3.11428e+04 -9.45905e+04 Temperature Pressure (bar) Constr. rmsd 2.97896e+02 6.88558e+01 1.88893e-04 DD step 12612999 load imb.: force 17.9% Step Time Lambda 12613000 252260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19876e+03 1.20173e+04 2.04722e+01 4.52886e+01 -9.15229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40908e+04 -1.53358e+04 -1.25668e+05 3.14577e+04 -9.42099e+04 Temperature Pressure (bar) Constr. rmsd 3.00908e+02 1.68292e+01 1.95299e-04 DD step 12613499 load imb.: force 18.8% Step Time Lambda 12613500 252270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92207e+03 1.21408e+04 3.19346e+01 5.99519e+01 -9.08132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51613e+04 -1.52586e+04 -1.26078e+05 3.10227e+04 -9.50557e+04 Temperature Pressure (bar) Constr. rmsd 2.96747e+02 -9.01132e+00 2.01034e-04 DD step 12613999 load imb.: force 22.2% Step Time Lambda 12614000 252280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12753e+03 1.22004e+04 1.79352e+01 7.33489e+01 -9.10388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43633e+04 -1.51578e+04 -1.25141e+05 3.14931e+04 -9.36476e+04 Temperature Pressure (bar) Constr. rmsd 3.01247e+02 5.71682e+00 1.91182e-04 DD step 12614499 load imb.: force 17.7% Step Time Lambda 12614500 252290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98207e+03 1.25044e+04 3.42602e+01 6.31893e+01 -9.10957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48769e+04 -1.53084e+04 -1.25697e+05 3.14577e+04 -9.42393e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 -4.18695e+00 2.00079e-04 DD step 12614999 load imb.: force 17.5% Step Time Lambda 12615000 252300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02457e+03 1.21341e+04 1.94622e+01 5.92143e+01 -9.11071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44345e+04 -1.51110e+04 -1.25415e+05 3.19496e+04 -9.34657e+04 Temperature Pressure (bar) Constr. rmsd 3.05614e+02 -3.14548e+01 2.07385e-04 DD step 12615499 load imb.: force 16.6% Step Time Lambda 12615500 252310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03078e+03 1.22021e+04 1.94335e+01 4.23742e+01 -9.12116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43087e+04 -1.53024e+04 -1.25528e+05 3.18695e+04 -9.36585e+04 Temperature Pressure (bar) Constr. rmsd 3.04847e+02 3.24551e+01 2.03240e-04 DD step 12615999 load imb.: force 19.1% Step Time Lambda 12616000 252320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13616e+03 1.23284e+04 1.61124e+01 5.37094e+01 -9.05948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48500e+04 -1.52921e+04 -1.25202e+05 3.17396e+04 -9.34629e+04 Temperature Pressure (bar) Constr. rmsd 3.03604e+02 -7.82630e+01 1.99761e-04 Writing checkpoint, step 12616285 at Thu Nov 27 22:32:35 2014 DD step 12616499 load imb.: force 17.5% Step Time Lambda 12616500 252330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01008e+03 1.22383e+04 2.48490e+01 8.38394e+01 -9.05859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43743e+04 -1.52104e+04 -1.24814e+05 3.17980e+04 -9.30156e+04 Temperature Pressure (bar) Constr. rmsd 3.04164e+02 -5.34760e+01 2.06911e-04 DD step 12616999 load imb.: force 18.2% Step Time Lambda 12617000 252340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21289e+03 1.22783e+04 3.89432e+01 5.20798e+01 -9.10793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44136e+04 -1.52251e+04 -1.25136e+05 3.15593e+04 -9.35764e+04 Temperature Pressure (bar) Constr. rmsd 3.01880e+02 1.08033e+01 2.02343e-04 DD step 12617499 load imb.: force 19.2% Step Time Lambda 12617500 252350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99704e+03 1.25409e+04 3.84865e+01 5.46891e+01 -9.05852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49644e+04 -1.54655e+04 -1.25384e+05 3.14144e+04 -9.39696e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 -6.76939e+01 1.93207e-04 DD step 12617999 load imb.: force 20.9% Step Time Lambda 12618000 252360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97657e+03 1.24051e+04 2.95930e+01 4.84693e+01 -9.09679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52200e+04 -1.52888e+04 -1.26017e+05 3.14803e+04 -9.45366e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 8.43794e+01 2.09124e-04 DD step 12618499 load imb.: force 19.0% Step Time Lambda 12618500 252370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07310e+03 1.23632e+04 4.06404e+01 5.53210e+01 -9.03788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50981e+04 -1.53385e+04 -1.25283e+05 3.17817e+04 -9.35015e+04 Temperature Pressure (bar) Constr. rmsd 3.04008e+02 7.79697e+01 1.84170e-04 DD step 12618999 load imb.: force 19.7% Step Time Lambda 12619000 252380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13979e+03 1.22647e+04 2.33298e+01 7.77827e+01 -9.10481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45671e+04 -1.50979e+04 -1.25208e+05 3.11948e+04 -9.40128e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 -1.00841e+02 1.92168e-04 DD step 12619499 load imb.: force 20.0% Step Time Lambda 12619500 252390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19417e+03 1.22027e+04 3.07840e+01 7.17199e+01 -9.08377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53441e+04 -1.53343e+04 -1.26017e+05 3.07945e+04 -9.52221e+04 Temperature Pressure (bar) Constr. rmsd 2.94565e+02 5.04192e+01 1.96982e-04 DD step 12619999 load imb.: force 18.8% Step Time Lambda 12620000 252400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14222e+03 1.22722e+04 2.58740e+01 6.12131e+01 -9.06273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51286e+04 -1.52168e+04 -1.25471e+05 3.16867e+04 -9.37845e+04 Temperature Pressure (bar) Constr. rmsd 3.03098e+02 -1.38013e+01 2.02014e-04 DD step 12620499 load imb.: force 21.1% Step Time Lambda 12620500 252410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98118e+03 1.24539e+04 2.17358e+01 5.50041e+01 -9.08750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53196e+04 -1.54030e+04 -1.26086e+05 3.16517e+04 -9.44341e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 -9.74412e+01 1.91859e-04 DD step 12620999 load imb.: force 21.4% Step Time Lambda 12621000 252420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92039e+03 1.21194e+04 2.52475e+01 5.84374e+01 -9.08079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51451e+04 -1.52006e+04 -1.26030e+05 3.14748e+04 -9.45552e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 2.69409e+01 2.03743e-04 DD step 12621499 load imb.: force 19.7% Step Time Lambda 12621500 252430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27611e+03 1.20628e+04 2.95279e+01 6.11917e+01 -9.12565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44261e+04 -1.52639e+04 -1.25517e+05 3.12226e+04 -9.42942e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 1.03793e+02 1.92731e-04 DD step 12621999 load imb.: force 22.2% Step Time Lambda 12622000 252440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10596e+03 1.22398e+04 1.76882e+01 6.29915e+01 -9.13527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41693e+04 -1.53250e+04 -1.25421e+05 3.18637e+04 -9.35569e+04 Temperature Pressure (bar) Constr. rmsd 3.04792e+02 -7.93839e+01 2.08620e-04 DD step 12622499 load imb.: force 23.9% Step Time Lambda 12622500 252450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88639e+03 1.21914e+04 3.45796e+01 6.48003e+01 -9.08068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50364e+04 -1.52551e+04 -1.25921e+05 3.14538e+04 -9.44673e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 -1.16389e+01 1.96739e-04 DD step 12622999 load imb.: force 18.5% Step Time Lambda 12623000 252460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04306e+03 1.21127e+04 3.17884e+01 5.05394e+01 -9.10131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49690e+04 -1.53472e+04 -1.26091e+05 3.19877e+04 -9.41035e+04 Temperature Pressure (bar) Constr. rmsd 3.05978e+02 1.01181e+02 1.93185e-04 DD step 12623499 load imb.: force 16.8% Step Time Lambda 12623500 252470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11922e+03 1.22010e+04 1.81533e+01 6.98403e+01 -9.14181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50802e+04 -1.52547e+04 -1.26345e+05 3.13565e+04 -9.49882e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 -4.00293e+01 1.94735e-04 DD step 12623999 load imb.: force 18.6% Step Time Lambda 12624000 252480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23313e+03 1.21301e+04 2.04251e+01 5.89465e+01 -9.05209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48793e+04 -1.53579e+04 -1.25316e+05 3.13534e+04 -9.39621e+04 Temperature Pressure (bar) Constr. rmsd 2.99911e+02 -1.05489e+01 1.95256e-04 DD step 12624499 load imb.: force 21.7% Step Time Lambda 12624500 252490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25333e+03 1.22905e+04 2.69353e+01 3.12934e+01 -9.09525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44181e+04 -1.52706e+04 -1.25039e+05 3.15376e+04 -9.35016e+04 Temperature Pressure (bar) Constr. rmsd 3.01672e+02 -1.01065e+01 2.07332e-04 DD step 12624999 load imb.: force 18.0% Step Time Lambda 12625000 252500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24221e+03 1.23975e+04 2.82669e+01 6.58263e+01 -9.12238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52038e+04 -1.52673e+04 -1.25961e+05 3.16251e+04 -9.43360e+04 Temperature Pressure (bar) Constr. rmsd 3.02509e+02 3.16758e+01 1.97306e-04 DD step 12625499 load imb.: force 17.2% Step Time Lambda 12625500 252510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06414e+03 1.22002e+04 4.01446e+01 5.22192e+01 -9.14829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51085e+04 -1.52780e+04 -1.26513e+05 3.11060e+04 -9.54067e+04 Temperature Pressure (bar) Constr. rmsd 2.97544e+02 1.18156e+02 1.97970e-04 DD step 12625999 load imb.: force 20.6% Step Time Lambda 12626000 252520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42591e+03 1.21975e+04 3.24522e+01 6.29739e+01 -9.14956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46225e+04 -1.53612e+04 -1.25760e+05 3.09032e+04 -9.48573e+04 Temperature Pressure (bar) Constr. rmsd 2.95604e+02 -1.35451e+02 1.87695e-04 DD step 12626499 load imb.: force 22.4% Step Time Lambda 12626500 252530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96005e+03 1.23668e+04 4.28511e+01 6.93446e+01 -9.14534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46840e+04 -1.52850e+04 -1.25983e+05 3.13422e+04 -9.46411e+04 Temperature Pressure (bar) Constr. rmsd 2.99804e+02 8.18882e+00 1.93494e-04 DD step 12626999 load imb.: force 20.5% Step Time Lambda 12627000 252540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22256e+03 1.22809e+04 4.79519e+01 5.95781e+01 -9.14458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46926e+04 -1.52716e+04 -1.25799e+05 3.12802e+04 -9.45189e+04 Temperature Pressure (bar) Constr. rmsd 2.99210e+02 -8.67987e+01 1.97118e-04 DD step 12627499 load imb.: force 17.0% Step Time Lambda 12627500 252550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14562e+03 1.21935e+04 3.97147e+01 4.22828e+01 -9.11961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51186e+04 -1.53188e+04 -1.26212e+05 3.09990e+04 -9.52134e+04 Temperature Pressure (bar) Constr. rmsd 2.96521e+02 -4.05477e+01 2.03595e-04 DD step 12627999 load imb.: force 16.5% Step Time Lambda 12628000 252560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12484e+03 1.22826e+04 3.80709e+01 5.88983e+01 -9.15361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50949e+04 -1.53942e+04 -1.26521e+05 3.10832e+04 -9.54376e+04 Temperature Pressure (bar) Constr. rmsd 2.97326e+02 2.02298e+01 1.97629e-04 DD step 12628499 load imb.: force 18.5% Step Time Lambda 12628500 252570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12382e+03 1.22449e+04 3.25654e+01 4.68141e+01 -9.12010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47272e+04 -1.52625e+04 -1.25743e+05 3.11233e+04 -9.46193e+04 Temperature Pressure (bar) Constr. rmsd 2.97710e+02 6.20284e+01 1.91261e-04 DD step 12628999 load imb.: force 20.0% Step Time Lambda 12629000 252580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02125e+03 1.21466e+04 3.38621e+01 5.34781e+01 -9.13695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47378e+04 -1.51797e+04 -1.26032e+05 3.09425e+04 -9.50893e+04 Temperature Pressure (bar) Constr. rmsd 2.95980e+02 2.24413e+01 1.98057e-04 DD step 12629499 load imb.: force 17.6% Step Time Lambda 12629500 252590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10671e+03 1.22855e+04 3.31295e+01 6.84763e+01 -9.08553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45382e+04 -1.53980e+04 -1.25298e+05 3.14281e+04 -9.38695e+04 Temperature Pressure (bar) Constr. rmsd 3.00625e+02 4.73506e+01 2.04378e-04 DD step 12629999 load imb.: force 18.6% Step Time Lambda 12630000 252600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96429e+03 1.23325e+04 3.60927e+01 6.38556e+01 -9.06095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50196e+04 -1.52060e+04 -1.25438e+05 3.16798e+04 -9.37586e+04 Temperature Pressure (bar) Constr. rmsd 3.03033e+02 6.73014e+01 1.92161e-04 DD step 12630499 load imb.: force 24.7% Step Time Lambda 12630500 252610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10056e+03 1.22482e+04 2.16313e+01 6.28378e+01 -9.08861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51735e+04 -1.52468e+04 -1.25873e+05 3.15518e+04 -9.43214e+04 Temperature Pressure (bar) Constr. rmsd 3.01809e+02 5.53884e+01 2.12713e-04 DD step 12630999 load imb.: force 16.5% Step Time Lambda 12631000 252620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01227e+03 1.22842e+04 2.89738e+01 7.53106e+01 -9.14316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47958e+04 -1.51740e+04 -1.26001e+05 3.16899e+04 -9.43108e+04 Temperature Pressure (bar) Constr. rmsd 3.03129e+02 1.49677e+01 1.95805e-04 DD step 12631499 load imb.: force 21.2% Step Time Lambda 12631500 252630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03316e+03 1.20561e+04 3.03561e+01 5.19516e+01 -9.12039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42753e+04 -1.50707e+04 -1.25378e+05 3.10970e+04 -9.42813e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 1.08684e+01 2.07569e-04 DD step 12631999 load imb.: force 21.9% Step Time Lambda 12632000 252640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08120e+03 1.22145e+04 2.59881e+01 4.52204e+01 -9.10336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46921e+04 -1.51837e+04 -1.25542e+05 3.19282e+04 -9.36143e+04 Temperature Pressure (bar) Constr. rmsd 3.05409e+02 -1.46946e+01 2.01898e-04 DD step 12632499 load imb.: force 20.3% Step Time Lambda 12632500 252650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88643e+03 1.24493e+04 2.21247e+01 8.30642e+01 -9.09787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50144e+04 -1.53454e+04 -1.25898e+05 3.13625e+04 -9.45351e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 -3.00508e+01 2.00767e-04 DD step 12632999 load imb.: force 22.7% Step Time Lambda 12633000 252660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00310e+03 1.24593e+04 1.57683e+01 5.72827e+01 -9.13630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52897e+04 -1.53196e+04 -1.26437e+05 3.13833e+04 -9.50536e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 -4.09164e+01 1.91984e-04 DD step 12633499 load imb.: force 18.3% Step Time Lambda 12633500 252670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00522e+03 1.24303e+04 1.86096e+01 4.24818e+01 -9.13415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49262e+04 -1.53665e+04 -1.26138e+05 3.13299e+04 -9.48078e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 -3.02191e+01 1.93780e-04 DD step 12633999 load imb.: force 18.1% Step Time Lambda 12634000 252680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82852e+03 1.21451e+04 2.49194e+01 7.46138e+01 -9.14927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42074e+04 -1.50976e+04 -1.25725e+05 3.11650e+04 -9.45595e+04 Temperature Pressure (bar) Constr. rmsd 2.98109e+02 1.60420e+01 2.03557e-04 DD step 12634499 load imb.: force 17.1% Step Time Lambda 12634500 252690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01405e+03 1.22102e+04 1.68469e+01 5.51967e+01 -9.07548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50247e+04 -1.50993e+04 -1.25583e+05 3.11895e+04 -9.43930e+04 Temperature Pressure (bar) Constr. rmsd 2.98343e+02 9.09280e+01 1.96737e-04 DD step 12634999 load imb.: force 16.2% Step Time Lambda 12635000 252700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27326e+03 1.21539e+04 1.94155e+01 7.05113e+01 -9.14175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47017e+04 -1.52491e+04 -1.25851e+05 3.15639e+04 -9.42873e+04 Temperature Pressure (bar) Constr. rmsd 3.01924e+02 -4.05743e+00 2.02651e-04 DD step 12635499 load imb.: force 17.4% Step Time Lambda 12635500 252710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20453e+03 1.23348e+04 2.44819e+01 6.53311e+01 -9.09575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50596e+04 -1.54852e+04 -1.25873e+05 3.07724e+04 -9.51007e+04 Temperature Pressure (bar) Constr. rmsd 2.94353e+02 2.63796e+01 1.94057e-04 DD step 12635999 load imb.: force 19.7% Step Time Lambda 12636000 252720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06902e+03 1.21981e+04 3.45796e+01 4.01137e+01 -9.19813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47230e+04 -1.52062e+04 -1.26569e+05 3.16064e+04 -9.49623e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 4.94648e+01 2.00388e-04 DD step 12636499 load imb.: force 18.5% Step Time Lambda 12636500 252730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14309e+03 1.24497e+04 2.24443e+01 7.47280e+01 -9.09260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46623e+04 -1.54238e+04 -1.25322e+05 3.11379e+04 -9.41841e+04 Temperature Pressure (bar) Constr. rmsd 2.97849e+02 -4.52358e+00 1.92776e-04 DD step 12636999 load imb.: force 20.5% Step Time Lambda 12637000 252740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90475e+03 1.21548e+04 3.19333e+01 7.84327e+01 -9.08875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51260e+04 -1.51952e+04 -1.26039e+05 3.19141e+04 -9.41246e+04 Temperature Pressure (bar) Constr. rmsd 3.05274e+02 -7.27648e+01 1.94665e-04 DD step 12637499 load imb.: force 18.6% Step Time Lambda 12637500 252750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36427e+03 1.23084e+04 2.08489e+01 7.65120e+01 -9.10237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54163e+04 -1.53538e+04 -1.26024e+05 3.13869e+04 -9.46369e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 8.19567e+01 1.98725e-04 DD step 12637999 load imb.: force 18.0% Step Time Lambda 12638000 252760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22492e+03 1.21016e+04 2.26079e+01 5.96036e+01 -9.11371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46499e+04 -1.53340e+04 -1.25712e+05 3.14736e+04 -9.42387e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 -2.93718e+01 2.07275e-04 DD step 12638499 load imb.: force 17.8% Step Time Lambda 12638500 252770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03105e+03 1.21702e+04 3.10937e+01 7.67011e+01 -9.10794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46681e+04 -1.52153e+04 -1.25654e+05 3.08435e+04 -9.48102e+04 Temperature Pressure (bar) Constr. rmsd 2.95033e+02 -7.37345e+00 1.93691e-04 DD step 12638999 load imb.: force 20.0% Step Time Lambda 12639000 252780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18065e+03 1.22881e+04 2.03241e+01 4.97877e+01 -9.11314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50500e+04 -1.53919e+04 -1.26034e+05 3.13077e+04 -9.47268e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 -1.36179e+02 2.00798e-04 DD step 12639499 load imb.: force 21.3% Step Time Lambda 12639500 252790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26496e+03 1.22333e+04 2.62219e+01 5.26037e+01 -9.09662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50401e+04 -1.53319e+04 -1.25761e+05 3.15515e+04 -9.42095e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 1.48005e+01 2.01564e-04 DD step 12639999 load imb.: force 21.6% Step Time Lambda 12640000 252800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05278e+03 1.20995e+04 2.29484e+01 7.97974e+01 -9.13994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41415e+04 -1.50737e+04 -1.25359e+05 3.19359e+04 -9.34235e+04 Temperature Pressure (bar) Constr. rmsd 3.05483e+02 3.79010e+01 2.00195e-04 DD step 12640499 load imb.: force 18.9% Step Time Lambda 12640500 252810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06967e+03 1.21389e+04 1.96370e+01 8.06399e+01 -9.14235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49170e+04 -1.52884e+04 -1.26320e+05 3.10792e+04 -9.52410e+04 Temperature Pressure (bar) Constr. rmsd 2.97287e+02 3.68557e+01 1.88035e-04 DD step 12640999 load imb.: force 17.9% Step Time Lambda 12641000 252820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07798e+03 1.23568e+04 3.42753e+01 5.53885e+01 -9.00629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49924e+04 -1.52994e+04 -1.24830e+05 3.12932e+04 -9.35370e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 4.75979e+01 1.97425e-04 DD step 12641499 load imb.: force 21.3% Step Time Lambda 12641500 252830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19758e+03 1.20318e+04 2.81333e+01 6.83999e+01 -9.10496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51299e+04 -1.52053e+04 -1.26059e+05 3.12896e+04 -9.47693e+04 Temperature Pressure (bar) Constr. rmsd 2.99300e+02 1.32389e+02 2.02588e-04 DD step 12641999 load imb.: force 17.6% Step Time Lambda 12642000 252840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20208e+03 1.21393e+04 2.98305e+01 5.74712e+01 -9.18545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45181e+04 -1.52711e+04 -1.26215e+05 3.13701e+04 -9.48450e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 -3.29563e+01 1.91409e-04 DD step 12642499 load imb.: force 18.4% Step Time Lambda 12642500 252850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08087e+03 1.22100e+04 2.79480e+01 8.91902e+01 -9.08456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51954e+04 -1.52106e+04 -1.25844e+05 3.14137e+04 -9.44299e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 -1.81107e+01 2.02079e-04 DD step 12642999 load imb.: force 19.1% Step Time Lambda 12643000 252860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98462e+03 1.23047e+04 4.17448e+01 5.53235e+01 -9.06049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45201e+04 -1.52401e+04 -1.24979e+05 3.13407e+04 -9.36380e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 -5.39099e+01 2.01382e-04 DD step 12643499 load imb.: force 19.8% Step Time Lambda 12643500 252870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23747e+03 1.21582e+04 3.08009e+01 4.93299e+01 -9.12925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43055e+04 -1.51650e+04 -1.25287e+05 3.12852e+04 -9.40020e+04 Temperature Pressure (bar) Constr. rmsd 2.99258e+02 -1.44297e+01 1.83715e-04 DD step 12643999 load imb.: force 20.5% Step Time Lambda 12644000 252880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24984e+03 1.22343e+04 2.37997e+01 6.87908e+01 -9.13956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46748e+04 -1.52325e+04 -1.25726e+05 3.15456e+04 -9.41805e+04 Temperature Pressure (bar) Constr. rmsd 3.01749e+02 -2.66901e+01 1.95714e-04 DD step 12644499 load imb.: force 17.9% Step Time Lambda 12644500 252890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06743e+03 1.20544e+04 3.11308e+01 5.48843e+01 -9.09990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42712e+04 -1.51913e+04 -1.25254e+05 3.17522e+04 -9.35015e+04 Temperature Pressure (bar) Constr. rmsd 3.03725e+02 1.14073e+01 1.93291e-04 DD step 12644999 load imb.: force 20.8% Step Time Lambda 12645000 252900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02725e+03 1.23201e+04 2.49699e+01 9.15546e+01 -9.13870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47194e+04 -1.53036e+04 -1.25946e+05 3.14690e+04 -9.44770e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 -5.81069e+01 1.92006e-04 DD step 12645499 load imb.: force 17.9% Step Time Lambda 12645500 252910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06440e+03 1.25019e+04 2.65994e+01 7.01340e+01 -9.10649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56856e+04 -1.55625e+04 -1.26650e+05 3.07562e+04 -9.58937e+04 Temperature Pressure (bar) Constr. rmsd 2.94198e+02 3.08919e+01 1.92563e-04 DD step 12645999 load imb.: force 21.4% Step Time Lambda 12646000 252920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14678e+03 1.22389e+04 2.71475e+01 4.79279e+01 -9.07952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50131e+04 -1.51864e+04 -1.25534e+05 3.10851e+04 -9.44489e+04 Temperature Pressure (bar) Constr. rmsd 2.97344e+02 -3.90545e+01 1.93585e-04 DD step 12646499 load imb.: force 18.8% Step Time Lambda 12646500 252930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00288e+03 1.21055e+04 2.96577e+01 6.95821e+01 -9.11999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40209e+04 -1.51979e+04 -1.25211e+05 3.13335e+04 -9.38776e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 -3.61689e+01 2.01306e-04 DD step 12646999 load imb.: force 19.5% Step Time Lambda 12647000 252940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19067e+03 1.23604e+04 2.44680e+01 4.58366e+01 -9.13389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47813e+04 -1.52548e+04 -1.25754e+05 3.17367e+04 -9.40170e+04 Temperature Pressure (bar) Constr. rmsd 3.03577e+02 -6.96198e+01 2.03498e-04 DD step 12647499 load imb.: force 18.4% Step Time Lambda 12647500 252950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18633e+03 1.23333e+04 1.47895e+01 6.23429e+01 -9.13887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40921e+04 -1.53669e+04 -1.25251e+05 3.09438e+04 -9.43071e+04 Temperature Pressure (bar) Constr. rmsd 2.95992e+02 7.45529e+00 1.98391e-04 DD step 12647999 load imb.: force 21.2% Step Time Lambda 12648000 252960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15662e+03 1.23229e+04 2.47800e+01 7.51782e+01 -9.11459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48066e+04 -1.53118e+04 -1.25685e+05 3.12363e+04 -9.44486e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 5.56250e+01 1.95782e-04 DD step 12648499 load imb.: force 18.3% Step Time Lambda 12648500 252970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10550e+03 1.21163e+04 2.66820e+01 5.83853e+01 -9.14065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54874e+04 -1.52551e+04 -1.26842e+05 3.09409e+04 -9.59012e+04 Temperature Pressure (bar) Constr. rmsd 2.95965e+02 1.33915e+01 1.86848e-04 DD step 12648999 load imb.: force 17.9% Step Time Lambda 12649000 252980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02851e+03 1.19496e+04 2.18083e+01 8.58803e+01 -9.11203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47265e+04 -1.50476e+04 -1.25808e+05 3.12586e+04 -9.45499e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 -3.02874e+00 1.99960e-04 DD step 12649499 load imb.: force 20.8% Step Time Lambda 12649500 252990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05181e+03 1.18220e+04 1.76698e+01 5.30581e+01 -9.14485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41266e+04 -1.51465e+04 -1.25777e+05 3.11254e+04 -9.46517e+04 Temperature Pressure (bar) Constr. rmsd 2.97730e+02 -3.21003e+01 2.02230e-04 DD step 12649999 load imb.: force 21.0% Step Time Lambda 12650000 253000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97626e+03 1.22994e+04 3.17548e+01 6.67713e+01 -9.09572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50922e+04 -1.53523e+04 -1.26028e+05 3.16477e+04 -9.43799e+04 Temperature Pressure (bar) Constr. rmsd 3.02725e+02 -4.43716e+01 1.95800e-04 DD step 12650499 load imb.: force 20.1% Step Time Lambda 12650500 253010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14633e+03 1.20894e+04 3.77637e+01 6.35459e+01 -9.13121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47663e+04 -1.52672e+04 -1.26009e+05 3.11696e+04 -9.48390e+04 Temperature Pressure (bar) Constr. rmsd 2.98152e+02 6.30574e+00 2.05929e-04 DD step 12650999 load imb.: force 20.3% Step Time Lambda 12651000 253020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09233e+03 1.21410e+04 1.12795e+01 3.83274e+01 -9.13544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43875e+04 -1.53110e+04 -1.25770e+05 3.15172e+04 -9.42528e+04 Temperature Pressure (bar) Constr. rmsd 3.01477e+02 -7.05263e+01 1.89716e-04 DD step 12651499 load imb.: force 17.9% Step Time Lambda 12651500 253030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05812e+03 1.21692e+04 2.53588e+01 6.99524e+01 -9.03785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39858e+04 -1.51648e+04 -1.24206e+05 3.14434e+04 -9.27630e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 -6.73346e+01 1.80176e-04 DD step 12651999 load imb.: force 20.0% Step Time Lambda 12652000 253040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97234e+03 1.22847e+04 3.26857e+01 5.35223e+01 -9.11119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51391e+04 -1.54145e+04 -1.26322e+05 3.12563e+04 -9.50659e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 1.01520e+01 2.02973e-04 DD step 12652499 load imb.: force 18.3% Step Time Lambda 12652500 253050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11224e+03 1.23479e+04 2.04549e+01 9.00004e+01 -9.13463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45214e+04 -1.54319e+04 -1.25729e+05 3.12382e+04 -9.44908e+04 Temperature Pressure (bar) Constr. rmsd 2.98808e+02 5.66202e+01 1.98192e-04 DD step 12652999 load imb.: force 20.3% Step Time Lambda 12653000 253060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15949e+03 1.22948e+04 2.04308e+01 6.87198e+01 -9.03598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46612e+04 -1.52724e+04 -1.24750e+05 3.14774e+04 -9.32725e+04 Temperature Pressure (bar) Constr. rmsd 3.01097e+02 -7.57676e+01 1.96237e-04 DD step 12653499 load imb.: force 19.9% Step Time Lambda 12653500 253070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89247e+03 1.23622e+04 2.14486e+01 7.02225e+01 -9.10957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50451e+04 -1.53510e+04 -1.26146e+05 3.19872e+04 -9.41584e+04 Temperature Pressure (bar) Constr. rmsd 3.05973e+02 6.73306e+01 2.15867e-04 DD step 12653999 load imb.: force 23.9% Step Time Lambda 12654000 253080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13552e+03 1.21128e+04 3.15105e+01 6.39187e+01 -9.16525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44012e+04 -1.53387e+04 -1.26049e+05 3.10334e+04 -9.50152e+04 Temperature Pressure (bar) Constr. rmsd 2.96849e+02 -1.16090e+01 1.93394e-04 DD step 12654499 load imb.: force 19.9% Step Time Lambda 12654500 253090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15923e+03 1.19046e+04 1.81988e+01 8.12904e+01 -9.10675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45812e+04 -1.51629e+04 -1.25648e+05 3.13682e+04 -9.42801e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 -1.00752e+02 2.04053e-04 DD step 12654999 load imb.: force 17.9% Step Time Lambda 12655000 253100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16189e+03 1.21309e+04 1.87242e+01 4.65907e+01 -9.17500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44422e+04 -1.51966e+04 -1.26031e+05 3.13814e+04 -9.46493e+04 Temperature Pressure (bar) Constr. rmsd 3.00178e+02 -3.55685e+00 1.95518e-04 DD step 12655499 load imb.: force 23.8% Step Time Lambda 12655500 253110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23849e+03 1.23648e+04 2.37286e+01 6.30285e+01 -9.12857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50727e+04 -1.54120e+04 -1.26080e+05 3.10813e+04 -9.49991e+04 Temperature Pressure (bar) Constr. rmsd 2.97307e+02 1.03960e+02 1.89319e-04 DD step 12655999 load imb.: force 21.0% Step Time Lambda 12656000 253120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13492e+03 1.21308e+04 3.13245e+01 6.22245e+01 -9.00833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46047e+04 -1.51579e+04 -1.24487e+05 3.13605e+04 -9.31262e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 1.30221e+01 2.01430e-04 DD step 12656499 load imb.: force 17.4% Step Time Lambda 12656500 253130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15045e+03 1.18455e+04 2.45287e+01 5.83366e+01 -9.07638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45021e+04 -1.52272e+04 -1.25414e+05 3.11769e+04 -9.42375e+04 Temperature Pressure (bar) Constr. rmsd 2.98222e+02 4.48767e+01 1.87520e-04 DD step 12656999 load imb.: force 17.8% Step Time Lambda 12657000 253140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92265e+03 1.21767e+04 2.91908e+01 5.30559e+01 -9.13891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46579e+04 -1.52061e+04 -1.26071e+05 3.08933e+04 -9.51782e+04 Temperature Pressure (bar) Constr. rmsd 2.95509e+02 1.44850e+01 1.89855e-04 DD step 12657499 load imb.: force 19.6% Step Time Lambda 12657500 253150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01989e+03 1.23198e+04 3.04398e+01 7.72943e+01 -9.10029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47214e+04 -1.53162e+04 -1.25593e+05 3.19873e+04 -9.36058e+04 Temperature Pressure (bar) Constr. rmsd 3.05974e+02 -3.91521e+01 2.12395e-04 DD step 12657999 load imb.: force 24.5% Step Time Lambda 12658000 253160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05864e+03 1.21414e+04 2.85602e+01 4.60972e+01 -9.05864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48245e+04 -1.52883e+04 -1.25425e+05 3.14763e+04 -9.39483e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 3.34658e+01 1.86623e-04 DD step 12658499 load imb.: force 20.0% Step Time Lambda 12658500 253170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97349e+03 1.21311e+04 3.26669e+01 7.00179e+01 -9.13968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50233e+04 -1.53700e+04 -1.26583e+05 3.19772e+04 -9.46057e+04 Temperature Pressure (bar) Constr. rmsd 3.05877e+02 3.29152e+01 1.94561e-04 DD step 12658999 load imb.: force 18.3% Step Time Lambda 12659000 253180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17981e+03 1.22335e+04 2.72070e+01 6.31191e+01 -9.11252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48785e+04 -1.52154e+04 -1.25715e+05 3.13237e+04 -9.43918e+04 Temperature Pressure (bar) Constr. rmsd 2.99626e+02 -7.43809e+00 1.94917e-04 DD step 12659499 load imb.: force 18.8% Step Time Lambda 12659500 253190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21225e+03 1.22494e+04 2.28892e+01 7.15538e+01 -9.09855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50045e+04 -1.53393e+04 -1.25773e+05 3.12996e+04 -9.44737e+04 Temperature Pressure (bar) Constr. rmsd 2.99396e+02 3.46304e+00 2.03967e-04 DD step 12659999 load imb.: force 20.7% Step Time Lambda 12660000 253200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07866e+03 1.23827e+04 3.91789e+01 5.50407e+01 -9.11115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48488e+04 -1.53454e+04 -1.25750e+05 3.18882e+04 -9.38619e+04 Temperature Pressure (bar) Constr. rmsd 3.05026e+02 3.63069e+01 2.08796e-04 DD step 12660499 load imb.: force 23.0% Step Time Lambda 12660500 253210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03822e+03 1.23987e+04 2.61493e+01 7.47883e+01 -9.11405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48283e+04 -1.52101e+04 -1.25641e+05 3.09448e+04 -9.46962e+04 Temperature Pressure (bar) Constr. rmsd 2.96002e+02 -6.01443e+01 1.97972e-04 DD step 12660999 load imb.: force 20.3% Step Time Lambda 12661000 253220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14029e+03 1.21376e+04 2.71941e+01 5.88365e+01 -9.06502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52142e+04 -1.52379e+04 -1.25738e+05 3.14926e+04 -9.42457e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 -5.35479e+01 1.91634e-04 DD step 12661499 load imb.: force 19.6% Step Time Lambda 12661500 253230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16397e+03 1.20405e+04 3.19057e+01 4.70516e+01 -9.15961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46929e+04 -1.52540e+04 -1.26260e+05 3.11734e+04 -9.50861e+04 Temperature Pressure (bar) Constr. rmsd 2.98189e+02 -6.51048e+01 2.03444e-04 DD step 12661999 load imb.: force 18.0% Step Time Lambda 12662000 253240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03590e+03 1.22008e+04 1.84513e+01 5.28866e+01 -9.10657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48931e+04 -1.53185e+04 -1.25969e+05 3.14156e+04 -9.45537e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 1.14533e+02 1.95019e-04 DD step 12662499 load imb.: force 16.9% Step Time Lambda 12662500 253250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00782e+03 1.22612e+04 4.92542e+01 7.61389e+01 -9.06026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50277e+04 -1.52250e+04 -1.25461e+05 3.11002e+04 -9.43606e+04 Temperature Pressure (bar) Constr. rmsd 2.97489e+02 -3.26642e+01 1.95152e-04 DD step 12662999 load imb.: force 19.7% Step Time Lambda 12663000 253260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11325e+03 1.23247e+04 1.77861e+01 3.33535e+01 -9.17156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49636e+04 -1.54398e+04 -1.26630e+05 3.13811e+04 -9.52489e+04 Temperature Pressure (bar) Constr. rmsd 3.00175e+02 3.43986e+01 1.98401e-04 DD step 12663499 load imb.: force 21.7% Step Time Lambda 12663500 253270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16297e+03 1.23188e+04 2.51452e+01 5.20419e+01 -9.09784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46925e+04 -1.54194e+04 -1.25531e+05 3.13376e+04 -9.41937e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 4.34653e+00 1.95573e-04 DD step 12663999 load imb.: force 21.3% Step Time Lambda 12664000 253280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94328e+03 1.21925e+04 3.18630e+01 5.07384e+01 -9.08729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47922e+04 -1.52858e+04 -1.25733e+05 3.18759e+04 -9.38567e+04 Temperature Pressure (bar) Constr. rmsd 3.04908e+02 -3.96229e+00 1.91763e-04 DD step 12664499 load imb.: force 21.3% Step Time Lambda 12664500 253290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04151e+03 1.21390e+04 3.74104e+01 5.30267e+01 -9.08277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55536e+04 -1.53127e+04 -1.26423e+05 3.11336e+04 -9.52895e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 7.42841e+01 2.05944e-04 DD step 12664999 load imb.: force 22.4% Step Time Lambda 12665000 253300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03704e+03 1.21635e+04 2.94079e+01 4.40485e+01 -9.05950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53919e+04 -1.53346e+04 -1.26047e+05 3.11589e+04 -9.48885e+04 Temperature Pressure (bar) Constr. rmsd 2.98050e+02 8.65910e+00 1.85064e-04 DD step 12665499 load imb.: force 19.5% Step Time Lambda 12665500 253310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19228e+03 1.24221e+04 2.02483e+01 4.77092e+01 -9.11901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56389e+04 -1.54117e+04 -1.26558e+05 3.08539e+04 -9.57045e+04 Temperature Pressure (bar) Constr. rmsd 2.95133e+02 3.93092e+01 2.06224e-04 DD step 12665999 load imb.: force 21.6% Step Time Lambda 12666000 253320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02808e+03 1.23104e+04 1.57840e+01 5.95086e+01 -9.04048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50265e+04 -1.53773e+04 -1.25395e+05 3.09113e+04 -9.44835e+04 Temperature Pressure (bar) Constr. rmsd 2.95682e+02 -1.88351e+01 1.93353e-04 DD step 12666499 load imb.: force 19.8% Step Time Lambda 12666500 253330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16683e+03 1.22192e+04 1.99142e+01 5.58117e+01 -9.07429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46147e+04 -1.53127e+04 -1.25208e+05 3.15595e+04 -9.36490e+04 Temperature Pressure (bar) Constr. rmsd 3.01882e+02 -3.76365e+00 1.93161e-04 DD step 12666999 load imb.: force 16.9% Step Time Lambda 12667000 253340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17826e+03 1.22965e+04 3.21498e+01 7.04138e+01 -9.05639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47300e+04 -1.53892e+04 -1.25106e+05 3.14318e+04 -9.36740e+04 Temperature Pressure (bar) Constr. rmsd 3.00660e+02 5.66391e+01 1.93091e-04 DD step 12667499 load imb.: force 18.9% Step Time Lambda 12667500 253350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12991e+03 1.21373e+04 2.59110e+01 8.95085e+01 -9.13006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43668e+04 -1.52840e+04 -1.25569e+05 3.17626e+04 -9.38061e+04 Temperature Pressure (bar) Constr. rmsd 3.03825e+02 -8.92540e+01 1.98997e-04 DD step 12667999 load imb.: force 19.8% Step Time Lambda 12668000 253360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23329e+03 1.23613e+04 3.58656e+01 7.13306e+01 -9.08799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49774e+04 -1.55668e+04 -1.25722e+05 3.12569e+04 -9.44654e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 -9.95232e+01 1.97296e-04 DD step 12668499 load imb.: force 18.6% Step Time Lambda 12668500 253370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96253e+03 1.22455e+04 3.21866e+01 5.67661e+01 -9.14036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46340e+04 -1.52992e+04 -1.26040e+05 3.17057e+04 -9.43341e+04 Temperature Pressure (bar) Constr. rmsd 3.03280e+02 -1.96974e+00 2.14097e-04 DD step 12668999 load imb.: force 17.6% Step Time Lambda 12669000 253380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25619e+03 1.22398e+04 2.41447e+01 5.51064e+01 -9.18080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48310e+04 -1.52773e+04 -1.26341e+05 3.12601e+04 -9.50809e+04 Temperature Pressure (bar) Constr. rmsd 2.99018e+02 1.11814e+02 2.05919e-04 DD step 12669499 load imb.: force 20.0% Step Time Lambda 12669500 253390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18703e+03 1.23509e+04 2.56574e+01 6.09383e+01 -9.12437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56454e+04 -1.53135e+04 -1.26578e+05 3.14247e+04 -9.51534e+04 Temperature Pressure (bar) Constr. rmsd 3.00593e+02 9.38288e+01 1.82481e-04 DD step 12669999 load imb.: force 19.6% Step Time Lambda 12670000 253400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02475e+03 1.21740e+04 4.31091e+01 7.84731e+01 -9.14612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47876e+04 -1.52919e+04 -1.26220e+05 3.14443e+04 -9.47760e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 -4.18242e+01 1.89568e-04 DD step 12670499 load imb.: force 18.1% Step Time Lambda 12670500 253410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12194e+03 1.21378e+04 3.05339e+01 5.30689e+01 -9.04422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50540e+04 -1.52218e+04 -1.25375e+05 3.12670e+04 -9.41077e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 1.25634e+00 2.01034e-04 DD step 12670999 load imb.: force 18.1% Step Time Lambda 12671000 253420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15392e+03 1.22689e+04 2.49212e+01 3.88505e+01 -9.11595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50046e+04 -1.52046e+04 -1.25882e+05 3.15999e+04 -9.42822e+04 Temperature Pressure (bar) Constr. rmsd 3.02268e+02 1.18536e+02 1.87117e-04 DD step 12671499 load imb.: force 17.0% Step Time Lambda 12671500 253430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08076e+03 1.24582e+04 2.55357e+01 4.30335e+01 -9.09614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.52927e+04 -1.25445e+05 3.12364e+04 -9.42089e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 -4.59899e+01 2.03184e-04 DD step 12671999 load imb.: force 20.8% Step Time Lambda 12672000 253440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99344e+03 1.21418e+04 2.08626e+01 4.46676e+01 -9.15658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43484e+04 -1.52390e+04 -1.25952e+05 3.14989e+04 -9.44536e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 2.42358e+01 1.97736e-04 DD step 12672499 load imb.: force 20.4% Step Time Lambda 12672500 253450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09736e+03 1.24029e+04 3.11826e+01 5.85899e+01 -9.06413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48218e+04 -1.52292e+04 -1.25102e+05 3.10155e+04 -9.40868e+04 Temperature Pressure (bar) Constr. rmsd 2.96678e+02 9.15448e+00 1.86549e-04 DD step 12672999 load imb.: force 22.7% Step Time Lambda 12673000 253460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00266e+03 1.24851e+04 2.72220e+01 6.96246e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53967e+04 -1.53253e+04 -1.26216e+05 3.13168e+04 -9.48991e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 -1.75971e+01 1.90764e-04 DD step 12673499 load imb.: force 19.7% Step Time Lambda 12673500 253470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98550e+03 1.22139e+04 3.81142e+01 6.21905e+01 -9.10209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51158e+04 -1.52315e+04 -1.26069e+05 3.11238e+04 -9.49447e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 -1.49948e+01 2.00297e-04 DD step 12673999 load imb.: force 21.5% Step Time Lambda 12674000 253480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98823e+03 1.22071e+04 4.00271e+01 5.78216e+01 -9.07672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48766e+04 -1.52393e+04 -1.25590e+05 3.13311e+04 -9.42589e+04 Temperature Pressure (bar) Constr. rmsd 2.99697e+02 -4.10476e+01 2.00429e-04 DD step 12674499 load imb.: force 20.2% Step Time Lambda 12674500 253490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17858e+03 1.22403e+04 3.35285e+01 5.25273e+01 -9.16298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45008e+04 -1.53164e+04 -1.25942e+05 3.13614e+04 -9.45806e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 -4.49560e+01 1.98216e-04 DD step 12674999 load imb.: force 16.2% Step Time Lambda 12675000 253500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04223e+03 1.23366e+04 3.16350e+01 7.73098e+01 -9.14505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51766e+04 -1.52403e+04 -1.26380e+05 3.16677e+04 -9.47120e+04 Temperature Pressure (bar) Constr. rmsd 3.02917e+02 2.18000e+01 1.88293e-04 DD step 12675499 load imb.: force 18.8% Step Time Lambda 12675500 253510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22267e+03 1.20474e+04 3.93360e+01 8.00524e+01 -9.10852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41628e+04 -1.52573e+04 -1.25116e+05 3.12703e+04 -9.38455e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 1.18841e+01 1.85710e-04 DD step 12675999 load imb.: force 16.8% Step Time Lambda 12676000 253520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09487e+03 1.22797e+04 3.36966e+01 8.04904e+01 -9.12732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48026e+04 -1.52663e+04 -1.25853e+05 3.13251e+04 -9.45282e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 -5.13371e+01 1.96617e-04 DD step 12676499 load imb.: force 18.7% Step Time Lambda 12676500 253530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10189e+03 1.22525e+04 2.74907e+01 4.57532e+01 -9.07658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53551e+04 -1.53865e+04 -1.26080e+05 3.12662e+04 -9.48136e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 1.91021e+00 1.97600e-04 DD step 12676999 load imb.: force 19.6% Step Time Lambda 12677000 253540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04409e+03 1.22325e+04 1.88258e+01 4.53638e+01 -9.10451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50251e+04 -1.53117e+04 -1.26041e+05 3.15558e+04 -9.44853e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 9.91791e+01 2.04324e-04 DD step 12677499 load imb.: force 17.5% Step Time Lambda 12677500 253550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97568e+03 1.22713e+04 2.27118e+01 7.75968e+01 -9.11849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41844e+04 -1.51330e+04 -1.25155e+05 3.11349e+04 -9.40201e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 1.17825e+02 1.86349e-04 DD step 12677999 load imb.: force 16.8% Step Time Lambda 12678000 253560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99367e+03 1.21445e+04 1.74743e+01 7.21463e+01 -9.13528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41048e+04 -1.51716e+04 -1.25401e+05 3.14964e+04 -9.39050e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 -6.40238e+01 2.03278e-04 DD step 12678499 load imb.: force 17.5% Step Time Lambda 12678500 253570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08568e+03 1.21394e+04 2.77180e+01 5.72694e+01 -9.10443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45292e+04 -1.52256e+04 -1.25489e+05 3.16190e+04 -9.38700e+04 Temperature Pressure (bar) Constr. rmsd 3.02452e+02 2.01080e+01 1.97922e-04 DD step 12678999 load imb.: force 22.1% Step Time Lambda 12679000 253580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04643e+03 1.22298e+04 3.98427e+01 5.02965e+01 -9.07791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45241e+04 -1.52570e+04 -1.25194e+05 3.14191e+04 -9.37748e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 -1.15005e+01 1.92766e-04 DD step 12679499 load imb.: force 25.3% Step Time Lambda 12679500 253590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05412e+03 1.22286e+04 2.83169e+01 6.85558e+01 -9.11865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43906e+04 -1.52327e+04 -1.25430e+05 3.15163e+04 -9.39138e+04 Temperature Pressure (bar) Constr. rmsd 3.01469e+02 -2.12985e+01 1.91808e-04 DD step 12679999 load imb.: force 22.2% Step Time Lambda 12680000 253600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10412e+03 1.23438e+04 2.77435e+01 5.71209e+01 -9.07559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45091e+04 -1.53270e+04 -1.25059e+05 3.14166e+04 -9.36427e+04 Temperature Pressure (bar) Constr. rmsd 3.00515e+02 -7.59430e+01 1.95266e-04 DD step 12680499 load imb.: force 18.3% Step Time Lambda 12680500 253610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92750e+03 1.22632e+04 2.92121e+01 5.51617e+01 -9.10931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45428e+04 -1.51577e+04 -1.25519e+05 3.12333e+04 -9.42852e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 3.06968e+00 1.89367e-04 DD step 12680999 load imb.: force 20.1% Step Time Lambda 12681000 253620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05757e+03 1.21636e+04 3.56238e+01 6.26923e+01 -9.12258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42524e+04 -1.52087e+04 -1.25367e+05 3.11648e+04 -9.42025e+04 Temperature Pressure (bar) Constr. rmsd 2.98107e+02 7.59284e+01 2.00754e-04 DD step 12681499 load imb.: force 18.9% Step Time Lambda 12681500 253630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02597e+03 1.22476e+04 2.66268e+01 7.75500e+01 -9.08462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48007e+04 -1.51091e+04 -1.25378e+05 3.12522e+04 -9.41261e+04 Temperature Pressure (bar) Constr. rmsd 2.98943e+02 -8.91430e+01 1.90558e-04 DD step 12681999 load imb.: force 20.8% Step Time Lambda 12682000 253640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93808e+03 1.20989e+04 3.02361e+01 5.35086e+01 -9.12110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44014e+04 -1.52269e+04 -1.25719e+05 3.15581e+04 -9.41604e+04 Temperature Pressure (bar) Constr. rmsd 3.01869e+02 -3.30664e+01 1.96905e-04 DD step 12682499 load imb.: force 20.4% Step Time Lambda 12682500 253650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16829e+03 1.21764e+04 2.87307e+01 6.60820e+01 -9.13958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45753e+04 -1.52456e+04 -1.25777e+05 3.16190e+04 -9.41581e+04 Temperature Pressure (bar) Constr. rmsd 3.02451e+02 5.49484e+01 2.03318e-04 DD step 12682999 load imb.: force 20.0% Step Time Lambda 12683000 253660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07299e+03 1.22885e+04 2.02121e+01 5.23590e+01 -9.07923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47458e+04 -1.53825e+04 -1.25486e+05 3.17785e+04 -9.37080e+04 Temperature Pressure (bar) Constr. rmsd 3.03977e+02 1.97617e-01 2.01107e-04 DD step 12683499 load imb.: force 23.4% Step Time Lambda 12683500 253670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16245e+03 1.23796e+04 2.56771e+01 5.35996e+01 -9.05084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52382e+04 -1.53979e+04 -1.25523e+05 3.12325e+04 -9.42907e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 -2.45682e+01 1.92040e-04 DD step 12683999 load imb.: force 17.7% Step Time Lambda 12684000 253680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13035e+03 1.24524e+04 3.33393e+01 7.28055e+01 -9.10996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48078e+04 -1.52693e+04 -1.25488e+05 3.14197e+04 -9.40681e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 -3.41241e+01 1.99335e-04 DD step 12684499 load imb.: force 21.5% Step Time Lambda 12684500 253690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98450e+03 1.21875e+04 4.45184e+01 7.42504e+01 -9.12117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46756e+04 -1.51953e+04 -1.25792e+05 3.13066e+04 -9.44853e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 5.47284e+01 2.04873e-04 DD step 12684999 load imb.: force 23.1% Step Time Lambda 12685000 253700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09952e+03 1.22341e+04 2.90877e+01 7.03539e+01 -9.09034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44897e+04 -1.52830e+04 -1.25243e+05 3.12033e+04 -9.40398e+04 Temperature Pressure (bar) Constr. rmsd 2.98475e+02 -3.89576e+01 1.86912e-04 DD step 12685499 load imb.: force 23.7% Step Time Lambda 12685500 253710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12311e+03 1.24008e+04 3.39839e+01 4.74435e+01 -9.15203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49716e+04 -1.53135e+04 -1.26200e+05 3.15191e+04 -9.46810e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 -5.28866e+01 1.97039e-04 DD step 12685999 load imb.: force 22.3% Step Time Lambda 12686000 253720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11000e+03 1.24105e+04 1.96777e+01 4.01730e+01 -9.11692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53523e+04 -1.53451e+04 -1.26286e+05 3.08659e+04 -9.54205e+04 Temperature Pressure (bar) Constr. rmsd 2.95247e+02 -7.82402e+01 1.91458e-04 DD step 12686499 load imb.: force 17.5% Step Time Lambda 12686500 253730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20340e+03 1.22123e+04 4.07518e+01 6.32787e+01 -9.11863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46695e+04 -1.53208e+04 -1.25657e+05 3.11054e+04 -9.45515e+04 Temperature Pressure (bar) Constr. rmsd 2.97538e+02 9.86643e+01 1.96113e-04 DD step 12686999 load imb.: force 21.2% Step Time Lambda 12687000 253740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33150e+03 1.20626e+04 2.04725e+01 7.47356e+01 -9.08534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42895e+04 -1.53236e+04 -1.24977e+05 3.12798e+04 -9.36974e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 8.63490e+00 2.01241e-04 DD step 12687499 load imb.: force 23.0% Step Time Lambda 12687500 253750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16571e+03 1.21644e+04 2.63537e+01 7.30710e+01 -9.14572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46790e+04 -1.52233e+04 -1.25930e+05 3.17581e+04 -9.41720e+04 Temperature Pressure (bar) Constr. rmsd 3.03782e+02 6.63742e+00 2.10669e-04 DD step 12687999 load imb.: force 17.9% Step Time Lambda 12688000 253760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16088e+03 1.22710e+04 4.01222e+01 5.80953e+01 -9.14084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46385e+04 -1.51725e+04 -1.25689e+05 3.19695e+04 -9.37198e+04 Temperature Pressure (bar) Constr. rmsd 3.05804e+02 2.30260e+01 2.01339e-04 DD step 12688499 load imb.: force 19.1% Step Time Lambda 12688500 253770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88651e+03 1.22941e+04 2.94508e+01 7.26351e+01 -9.08626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46760e+04 -1.52159e+04 -1.25472e+05 3.16302e+04 -9.38416e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 -4.32898e+01 2.08300e-04 DD step 12688999 load imb.: force 18.9% Step Time Lambda 12689000 253780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09000e+03 1.23336e+04 2.78041e+01 6.59793e+01 -9.07720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47623e+04 -1.53918e+04 -1.25409e+05 3.14819e+04 -9.39269e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 7.51280e+00 1.90054e-04 DD step 12689499 load imb.: force 17.2% Step Time Lambda 12689500 253790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97677e+03 1.20491e+04 3.29996e+01 6.30836e+01 -9.10387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45549e+04 -1.51580e+04 -1.25630e+05 3.13999e+04 -9.42297e+04 Temperature Pressure (bar) Constr. rmsd 3.00356e+02 -4.14954e+00 1.86739e-04 DD step 12689999 load imb.: force 22.0% Step Time Lambda 12690000 253800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20084e+03 1.23734e+04 2.75347e+01 4.67681e+01 -9.10409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49174e+04 -1.52925e+04 -1.25602e+05 3.12333e+04 -9.43691e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 6.63852e+01 1.85665e-04 DD step 12690499 load imb.: force 21.6% Step Time Lambda 12690500 253810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91743e+03 1.21691e+04 3.87777e+01 8.23503e+01 -9.07908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49383e+04 -1.53897e+04 -1.25911e+05 3.10675e+04 -9.48436e+04 Temperature Pressure (bar) Constr. rmsd 2.97176e+02 -1.31000e+01 2.03510e-04 DD step 12690999 load imb.: force 23.3% Step Time Lambda 12691000 253820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20616e+03 1.22115e+04 1.76155e+01 5.79926e+01 -9.11339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48500e+04 -1.53088e+04 -1.25799e+05 3.13963e+04 -9.44031e+04 Temperature Pressure (bar) Constr. rmsd 3.00321e+02 2.22974e+01 1.89753e-04 DD step 12691499 load imb.: force 22.9% Step Time Lambda 12691500 253830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08083e+03 1.22644e+04 3.59368e+01 8.92024e+01 -9.14229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47771e+04 -1.53449e+04 -1.26075e+05 3.09819e+04 -9.50927e+04 Temperature Pressure (bar) Constr. rmsd 2.96357e+02 7.14272e+00 1.90178e-04 DD step 12691999 load imb.: force 20.7% Step Time Lambda 12692000 253840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03763e+03 1.22080e+04 3.12685e+01 6.12734e+01 -9.10730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49387e+04 -1.54110e+04 -1.26085e+05 3.16722e+04 -9.44124e+04 Temperature Pressure (bar) Constr. rmsd 3.02960e+02 -3.86219e+01 1.96619e-04 DD step 12692499 load imb.: force 22.0% Step Time Lambda 12692500 253850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10614e+03 1.19159e+04 2.93196e+01 7.00865e+01 -9.11726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46968e+04 -1.50791e+04 -1.25827e+05 3.14712e+04 -9.43559e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 2.28655e+00 1.91935e-04 DD step 12692999 load imb.: force 20.2% Step Time Lambda 12693000 253860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01265e+03 1.22869e+04 2.67440e+01 6.89614e+01 -9.12181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47463e+04 -1.51569e+04 -1.25726e+05 3.11733e+04 -9.45527e+04 Temperature Pressure (bar) Constr. rmsd 2.98188e+02 6.84063e+00 2.06409e-04 DD step 12693499 load imb.: force 20.0% Step Time Lambda 12693500 253870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06614e+03 1.23249e+04 2.93245e+01 6.51032e+01 -9.12730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56074e+04 -1.54514e+04 -1.26846e+05 3.12444e+04 -9.56018e+04 Temperature Pressure (bar) Constr. rmsd 2.98868e+02 -5.53978e+01 1.95019e-04 DD step 12693999 load imb.: force 18.6% Step Time Lambda 12694000 253880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96600e+03 1.19642e+04 3.56301e+01 4.24396e+01 -9.06150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46833e+04 -1.50935e+04 -1.25384e+05 3.12869e+04 -9.40966e+04 Temperature Pressure (bar) Constr. rmsd 2.99274e+02 2.05804e+01 1.93276e-04 DD step 12694499 load imb.: force 21.9% Step Time Lambda 12694500 253890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12213e+03 1.23359e+04 2.71322e+01 4.55055e+01 -9.11250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47219e+04 -1.53616e+04 -1.25678e+05 3.13209e+04 -9.43569e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 -6.05815e+00 1.99518e-04 DD step 12694999 load imb.: force 18.9% Step Time Lambda 12695000 253900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06274e+03 1.22552e+04 2.94533e+01 6.22024e+01 -9.13375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45807e+04 -1.53177e+04 -1.25826e+05 3.12544e+04 -9.45719e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 -4.47793e+01 1.94317e-04 DD step 12695499 load imb.: force 19.6% Step Time Lambda 12695500 253910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90410e+03 1.23042e+04 3.56864e+01 6.52192e+01 -9.09355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52997e+04 -1.53828e+04 -1.26309e+05 3.13861e+04 -9.49227e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 -8.96338e+01 2.00441e-04 DD step 12695999 load imb.: force 18.2% Step Time Lambda 12696000 253920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06561e+03 1.21575e+04 2.97510e+01 5.78422e+01 -9.13663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44712e+04 -1.52447e+04 -1.25772e+05 3.14351e+04 -9.43364e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 -2.10691e+01 2.07343e-04 DD step 12696499 load imb.: force 18.9% Step Time Lambda 12696500 253930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32416e+03 1.22999e+04 3.63305e+01 3.28947e+01 -9.08563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52298e+04 -1.54004e+04 -1.25793e+05 3.14326e+04 -9.43605e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 6.76376e+00 2.05695e-04 DD step 12696999 load imb.: force 20.6% Step Time Lambda 12697000 253940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16715e+03 1.22262e+04 1.85316e+01 6.49562e+01 -9.10651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45720e+04 -1.53607e+04 -1.25521e+05 3.13754e+04 -9.41455e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 4.38454e+01 1.87550e-04 DD step 12697499 load imb.: force 18.6% Step Time Lambda 12697500 253950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00803e+03 1.21877e+04 3.14991e+01 4.68651e+01 -9.17083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47500e+04 -1.52285e+04 -1.26413e+05 3.08582e+04 -9.55545e+04 Temperature Pressure (bar) Constr. rmsd 2.95174e+02 1.82567e+02 1.87862e-04 DD step 12697999 load imb.: force 19.7% Step Time Lambda 12698000 253960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96842e+03 1.24056e+04 2.24161e+01 5.55393e+01 -9.09386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50894e+04 -1.52574e+04 -1.25834e+05 3.13529e+04 -9.44806e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 3.90585e+01 1.95089e-04 DD step 12698499 load imb.: force 20.7% Step Time Lambda 12698500 253970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12062e+03 1.24284e+04 2.19264e+01 4.48274e+01 -9.13629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47053e+04 -1.54068e+04 -1.25859e+05 3.13524e+04 -9.45067e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 -2.23890e+01 1.96906e-04 DD step 12698999 load imb.: force 18.5% Step Time Lambda 12699000 253980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02986e+03 1.21827e+04 2.41146e+01 6.67335e+01 -9.06977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45734e+04 -1.52361e+04 -1.25204e+05 3.15875e+04 -9.36162e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 4.89388e+01 1.99188e-04 DD step 12699499 load imb.: force 19.5% Step Time Lambda 12699500 253990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16378e+03 1.23183e+04 1.85032e+01 6.99058e+01 -9.14033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52646e+04 -1.53035e+04 -1.26401e+05 3.16257e+04 -9.47752e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 6.88881e+01 2.01343e-04 DD step 12699999 load imb.: force 20.2% Step Time Lambda 12700000 254000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14657e+03 1.22054e+04 3.25004e+01 7.52930e+01 -9.09223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46912e+04 -1.52706e+04 -1.25424e+05 3.10110e+04 -9.44134e+04 Temperature Pressure (bar) Constr. rmsd 2.96635e+02 -8.72509e+01 1.83192e-04 DD step 12700499 load imb.: force 19.6% Step Time Lambda 12700500 254010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04215e+03 1.21944e+04 4.40687e+01 6.25598e+01 -9.11888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45988e+04 -1.52964e+04 -1.25741e+05 3.17286e+04 -9.40121e+04 Temperature Pressure (bar) Constr. rmsd 3.03499e+02 1.52508e+01 2.00321e-04 DD step 12700999 load imb.: force 18.7% Step Time Lambda 12701000 254020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02897e+03 1.22560e+04 3.44110e+01 6.06119e+01 -9.19027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50996e+04 -1.52479e+04 -1.26870e+05 3.19848e+04 -9.48855e+04 Temperature Pressure (bar) Constr. rmsd 3.05950e+02 2.89591e+01 1.97772e-04 DD step 12701499 load imb.: force 19.5% Step Time Lambda 12701500 254030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13421e+03 1.23165e+04 6.85990e+01 5.47595e+01 -9.14233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48325e+04 -1.54013e+04 -1.26083e+05 3.14285e+04 -9.46545e+04 Temperature Pressure (bar) Constr. rmsd 3.00629e+02 -3.96483e+01 2.00256e-04 DD step 12701999 load imb.: force 20.4% Step Time Lambda 12702000 254040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00446e+03 1.21253e+04 3.38199e+01 5.70066e+01 -9.06433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42596e+04 -1.52370e+04 -1.24919e+05 3.14586e+04 -9.34608e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 -5.93369e+01 1.93102e-04 DD step 12702499 load imb.: force 21.1% Step Time Lambda 12702500 254050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17573e+03 1.23269e+04 3.93522e+01 3.92782e+01 -9.13540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47632e+04 -1.53998e+04 -1.25936e+05 3.14772e+04 -9.44585e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 8.69569e+01 2.08052e-04 DD step 12702999 load imb.: force 20.6% Step Time Lambda 12703000 254060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20317e+03 1.23555e+04 2.62725e+01 1.02618e+02 -9.11068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49924e+04 -1.53466e+04 -1.25758e+05 3.18306e+04 -9.39277e+04 Temperature Pressure (bar) Constr. rmsd 3.04475e+02 6.83538e+01 2.06279e-04 DD step 12703499 load imb.: force 19.2% Step Time Lambda 12703500 254070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22633e+03 1.22972e+04 1.34431e+01 5.19628e+01 -9.13235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44853e+04 -1.54043e+04 -1.25624e+05 3.17848e+04 -9.38393e+04 Temperature Pressure (bar) Constr. rmsd 3.04037e+02 -9.04295e+01 1.92048e-04 DD step 12703999 load imb.: force 22.9% Step Time Lambda 12704000 254080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84545e+03 1.22898e+04 2.27255e+01 4.13997e+01 -9.07860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44862e+04 -1.52085e+04 -1.25281e+05 3.15441e+04 -9.37372e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 -1.86563e+01 1.90510e-04 DD step 12704499 load imb.: force 17.0% Step Time Lambda 12704500 254090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04879e+03 1.22253e+04 3.12345e+01 5.56228e+01 -9.13622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50088e+04 -1.53615e+04 -1.26372e+05 3.14514e+04 -9.49202e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 -3.15943e+01 1.97033e-04 DD step 12704999 load imb.: force 17.8% Step Time Lambda 12705000 254100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10156e+03 1.23061e+04 4.23281e+01 4.38576e+01 -9.12008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45864e+04 -1.52978e+04 -1.25591e+05 3.11700e+04 -9.44212e+04 Temperature Pressure (bar) Constr. rmsd 2.98156e+02 1.81846e+01 1.88973e-04 DD step 12705499 load imb.: force 18.2% Step Time Lambda 12705500 254110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18585e+03 1.21912e+04 3.52287e+01 5.20537e+01 -9.19955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45568e+04 -1.51866e+04 -1.26275e+05 3.17325e+04 -9.45421e+04 Temperature Pressure (bar) Constr. rmsd 3.03537e+02 1.79523e+01 1.89187e-04 DD step 12705999 load imb.: force 20.8% Step Time Lambda 12706000 254120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07302e+03 1.22374e+04 3.77063e+01 5.83174e+01 -9.13641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49411e+04 -1.53948e+04 -1.26293e+05 3.15768e+04 -9.47167e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 8.81602e+01 2.03079e-04 DD step 12706499 load imb.: force 24.2% Step Time Lambda 12706500 254130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00846e+03 1.21089e+04 4.86785e+01 6.60519e+01 -9.08422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50756e+04 -1.52471e+04 -1.25933e+05 3.13799e+04 -9.45529e+04 Temperature Pressure (bar) Constr. rmsd 3.00164e+02 2.40554e+01 1.85983e-04 DD step 12706999 load imb.: force 20.3% Step Time Lambda 12707000 254140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23627e+03 1.23286e+04 5.53969e+01 5.52608e+01 -9.16671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46360e+04 -1.54131e+04 -1.26041e+05 3.14964e+04 -9.45442e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 -7.08546e+01 1.89009e-04 DD step 12707499 load imb.: force 17.9% Step Time Lambda 12707500 254150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21065e+03 1.22686e+04 2.92878e+01 4.41655e+01 -9.18200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48261e+04 -1.53699e+04 -1.26463e+05 3.10452e+04 -9.54181e+04 Temperature Pressure (bar) Constr. rmsd 2.96963e+02 -5.30955e+00 1.92253e-04 DD step 12707999 load imb.: force 18.3% Step Time Lambda 12708000 254160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17705e+03 1.22032e+04 3.32829e+01 5.58272e+01 -9.17013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44228e+04 -1.52186e+04 -1.25873e+05 3.17458e+04 -9.41276e+04 Temperature Pressure (bar) Constr. rmsd 3.03664e+02 5.59817e-01 2.01373e-04 DD step 12708499 load imb.: force 21.7% Step Time Lambda 12708500 254170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14450e+03 1.22094e+04 2.76380e+01 6.05256e+01 -9.09213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50785e+04 -1.54739e+04 -1.26032e+05 3.15653e+04 -9.44663e+04 Temperature Pressure (bar) Constr. rmsd 3.01938e+02 -2.27621e+01 1.97290e-04 DD step 12708999 load imb.: force 18.6% Step Time Lambda 12709000 254180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94517e+03 1.23172e+04 2.16888e+01 5.63820e+01 -9.12041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50590e+04 -1.52724e+04 -1.26195e+05 3.13215e+04 -9.48736e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 -6.72435e+00 2.05534e-04 DD step 12709499 load imb.: force 19.4% Step Time Lambda 12709500 254190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03489e+03 1.20562e+04 2.63542e+01 3.69365e+01 -9.08625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44594e+04 -1.52003e+04 -1.25368e+05 3.15326e+04 -9.38352e+04 Temperature Pressure (bar) Constr. rmsd 3.01625e+02 1.79116e+02 2.08796e-04 DD step 12709999 load imb.: force 16.7% Step Time Lambda 12710000 254200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14719e+03 1.20783e+04 3.06137e+01 7.91462e+01 -9.15039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42780e+04 -1.52327e+04 -1.25679e+05 3.10635e+04 -9.46159e+04 Temperature Pressure (bar) Constr. rmsd 2.97138e+02 -9.31789e-01 2.09149e-04 DD step 12710499 load imb.: force 19.2% Step Time Lambda 12710500 254210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05150e+03 1.20912e+04 2.71121e+01 7.59771e+01 -9.11599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49917e+04 -1.52686e+04 -1.26174e+05 3.15375e+04 -9.46370e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 -2.14373e+01 1.97601e-04 DD step 12710999 load imb.: force 18.7% Step Time Lambda 12711000 254220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18988e+03 1.23541e+04 3.61047e+01 5.85577e+01 -9.11547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49549e+04 -1.54283e+04 -1.25899e+05 3.12620e+04 -9.46374e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 5.48623e+01 1.87112e-04 DD step 12711499 load imb.: force 17.6% Step Time Lambda 12711500 254230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18644e+03 1.18147e+04 2.63601e+01 7.96482e+01 -9.10742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42644e+04 -1.52769e+04 -1.25508e+05 3.10951e+04 -9.44132e+04 Temperature Pressure (bar) Constr. rmsd 2.97440e+02 -1.64566e+01 1.83681e-04 DD step 12711999 load imb.: force 21.7% Step Time Lambda 12712000 254240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99207e+03 1.22976e+04 2.69991e+01 5.84326e+01 -9.13033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46342e+04 -1.52176e+04 -1.25780e+05 3.16700e+04 -9.41100e+04 Temperature Pressure (bar) Constr. rmsd 3.02939e+02 -9.74548e+01 2.03153e-04 DD step 12712499 load imb.: force 21.2% Step Time Lambda 12712500 254250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18897e+03 1.22840e+04 2.37901e+01 4.96283e+01 -9.09615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50773e+04 -1.52609e+04 -1.25753e+05 3.16318e+04 -9.41215e+04 Temperature Pressure (bar) Constr. rmsd 3.02574e+02 -5.50312e+01 2.04141e-04 DD step 12712999 load imb.: force 19.8% Step Time Lambda 12713000 254260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18006e+03 1.21912e+04 2.08636e+01 5.76429e+01 -9.15520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40927e+04 -1.52103e+04 -1.25405e+05 3.14858e+04 -9.39194e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 -1.70319e+01 1.92037e-04 DD step 12713499 load imb.: force 18.9% Step Time Lambda 12713500 254270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00741e+03 1.23064e+04 3.10711e+01 6.66976e+01 -9.15335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50840e+04 -1.53533e+04 -1.26559e+05 3.20391e+04 -9.45200e+04 Temperature Pressure (bar) Constr. rmsd 3.06470e+02 -6.82368e+01 2.11536e-04 DD step 12713999 load imb.: force 19.7% Step Time Lambda 12714000 254280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16176e+03 1.23551e+04 1.92225e+01 6.68590e+01 -9.07067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47917e+04 -1.52701e+04 -1.25166e+05 3.12905e+04 -9.38751e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 -3.46820e+00 2.00047e-04 DD step 12714499 load imb.: force 23.8% Step Time Lambda 12714500 254290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01384e+03 1.22773e+04 3.22134e+01 7.26124e+01 -9.13594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45604e+04 -1.54543e+04 -1.25978e+05 3.11472e+04 -9.48309e+04 Temperature Pressure (bar) Constr. rmsd 2.97938e+02 -4.72541e+01 1.96715e-04 DD step 12714999 load imb.: force 19.0% Step Time Lambda 12715000 254300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22467e+03 1.22464e+04 2.35790e+01 4.24794e+01 -9.13808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50284e+04 -1.53146e+04 -1.26187e+05 3.14170e+04 -9.47697e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 -3.86715e+01 2.00182e-04 DD step 12715499 load imb.: force 22.7% Step Time Lambda 12715500 254310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21389e+03 1.22944e+04 1.99481e+01 5.60857e+01 -9.04524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54682e+04 -1.54656e+04 -1.25802e+05 3.13004e+04 -9.45014e+04 Temperature Pressure (bar) Constr. rmsd 2.99404e+02 1.10449e+02 1.94185e-04 DD step 12715999 load imb.: force 18.1% Step Time Lambda 12716000 254320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08790e+03 1.21829e+04 1.71708e+01 5.55877e+01 -9.09382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46563e+04 -1.52661e+04 -1.25517e+05 3.13525e+04 -9.41645e+04 Temperature Pressure (bar) Constr. rmsd 2.99902e+02 -4.70169e+01 2.01189e-04 DD step 12716499 load imb.: force 18.7% Step Time Lambda 12716500 254330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15511e+03 1.21158e+04 2.21336e+01 6.75762e+01 -9.19579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42404e+04 -1.51072e+04 -1.25945e+05 3.14964e+04 -9.44485e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 4.58746e+01 1.95813e-04 DD step 12716999 load imb.: force 22.1% Step Time Lambda 12717000 254340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11863e+03 1.26008e+04 2.05796e+01 6.13580e+01 -9.12586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52016e+04 -1.53496e+04 -1.26008e+05 3.09735e+04 -9.50350e+04 Temperature Pressure (bar) Constr. rmsd 2.96276e+02 4.64302e+01 2.01851e-04 DD step 12717499 load imb.: force 24.2% Step Time Lambda 12717500 254350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93893e+03 1.21622e+04 3.38612e+01 6.48136e+01 -9.10581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50641e+04 -1.52589e+04 -1.26181e+05 3.16243e+04 -9.45569e+04 Temperature Pressure (bar) Constr. rmsd 3.02502e+02 5.98177e+01 1.96413e-04 DD step 12717999 load imb.: force 17.9% Step Time Lambda 12718000 254360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03319e+03 1.22911e+04 2.07722e+01 4.77307e+01 -9.10526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44621e+04 -1.52899e+04 -1.25412e+05 3.15652e+04 -9.38467e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 -8.86429e+01 1.99521e-04 DD step 12718499 load imb.: force 21.3% Step Time Lambda 12718500 254370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09307e+03 1.23235e+04 1.90748e+01 7.53550e+01 -9.05480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49923e+04 -1.52425e+04 -1.25272e+05 3.16508e+04 -9.36210e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 2.11994e+00 2.09255e-04 DD step 12718999 load imb.: force 20.0% Step Time Lambda 12719000 254380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11672e+03 1.21744e+04 2.99184e+01 6.19431e+01 -9.13166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51245e+04 -1.51493e+04 -1.26207e+05 3.16474e+04 -9.45599e+04 Temperature Pressure (bar) Constr. rmsd 3.02723e+02 4.04550e+01 2.03564e-04 DD step 12719499 load imb.: force 18.1% Step Time Lambda 12719500 254390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16967e+03 1.21665e+04 3.09023e+01 6.04879e+01 -9.09691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49158e+04 -1.51310e+04 -1.25588e+05 3.14729e+04 -9.41154e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 5.39770e+01 2.01340e-04 DD step 12719999 load imb.: force 19.0% Step Time Lambda 12720000 254400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11910e+03 1.25286e+04 2.44499e+01 4.17369e+01 -9.20748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49661e+04 -1.53340e+04 -1.26661e+05 3.13831e+04 -9.52780e+04 Temperature Pressure (bar) Constr. rmsd 3.00195e+02 -5.19836e+01 2.02573e-04 DD step 12720499 load imb.: force 22.2% Step Time Lambda 12720500 254410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84900e+03 1.24979e+04 2.50175e+01 6.36378e+01 -9.07638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.53018e+04 -1.25392e+05 3.11627e+04 -9.42292e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 4.66248e+01 2.00191e-04 DD step 12720999 load imb.: force 18.5% Step Time Lambda 12721000 254420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07562e+03 1.22631e+04 2.35457e+01 6.50610e+01 -9.17168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47704e+04 -1.52190e+04 -1.26279e+05 3.17385e+04 -9.45403e+04 Temperature Pressure (bar) Constr. rmsd 3.03594e+02 -4.66649e+01 2.03980e-04 DD step 12721499 load imb.: force 22.4% Step Time Lambda 12721500 254430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90365e+03 1.21483e+04 2.71011e+01 6.20512e+01 -9.06903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44001e+04 -1.50381e+04 -1.24987e+05 3.12013e+04 -9.37860e+04 Temperature Pressure (bar) Constr. rmsd 2.98456e+02 5.37043e+01 1.99449e-04 DD step 12721999 load imb.: force 20.5% Step Time Lambda 12722000 254440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17624e+03 1.22043e+04 2.93001e+01 5.60191e+01 -9.14397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47556e+04 -1.53503e+04 -1.26080e+05 3.12908e+04 -9.47889e+04 Temperature Pressure (bar) Constr. rmsd 2.99312e+02 -2.95951e+01 1.82792e-04 DD step 12722499 load imb.: force 18.2% Step Time Lambda 12722500 254450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90412e+03 1.23533e+04 3.14775e+01 5.39885e+01 -9.09558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45209e+04 -1.53424e+04 -1.25476e+05 3.13121e+04 -9.41641e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 -6.64737e+01 1.86640e-04 DD step 12722999 load imb.: force 17.8% Step Time Lambda 12723000 254460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14437e+03 1.21762e+04 2.77213e+01 8.43884e+01 -9.09580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44511e+04 -1.52974e+04 -1.25274e+05 3.16974e+04 -9.35764e+04 Temperature Pressure (bar) Constr. rmsd 3.03201e+02 4.63482e+01 1.94771e-04 DD step 12723499 load imb.: force 20.4% Step Time Lambda 12723500 254470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99130e+03 1.22506e+04 3.35021e+01 7.55693e+01 -9.13363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53537e+04 -1.53238e+04 -1.26663e+05 3.13811e+04 -9.52818e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 6.14342e+01 1.93949e-04 DD step 12723999 load imb.: force 19.0% Step Time Lambda 12724000 254480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10796e+03 1.23797e+04 3.75253e+01 7.79185e+01 -9.11495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47215e+04 -1.52245e+04 -1.25492e+05 3.12683e+04 -9.42241e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 -8.62128e+01 1.90421e-04 DD step 12724499 load imb.: force 18.6% Step Time Lambda 12724500 254490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96138e+03 1.22812e+04 2.04108e+01 4.46634e+01 -9.10485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47701e+04 -1.53492e+04 -1.25860e+05 3.12536e+04 -9.46065e+04 Temperature Pressure (bar) Constr. rmsd 2.98956e+02 -2.69845e+01 2.00396e-04 DD step 12724999 load imb.: force 18.5% Step Time Lambda 12725000 254500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06151e+03 1.21362e+04 1.57258e+01 7.44471e+01 -9.11295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42767e+04 -1.50760e+04 -1.25194e+05 3.12393e+04 -9.39550e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 4.66176e+01 2.04224e-04 DD step 12725499 load imb.: force 20.0% Step Time Lambda 12725500 254510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05542e+03 1.23879e+04 2.44429e+01 9.23066e+01 -9.16491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41459e+04 -1.52698e+04 -1.25505e+05 3.20494e+04 -9.34553e+04 Temperature Pressure (bar) Constr. rmsd 3.06568e+02 -2.42088e+01 2.01544e-04 DD step 12725999 load imb.: force 21.3% Step Time Lambda 12726000 254520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07839e+03 1.22523e+04 3.57889e+01 5.46152e+01 -9.10096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47878e+04 -1.52940e+04 -1.25670e+05 3.12055e+04 -9.44648e+04 Temperature Pressure (bar) Constr. rmsd 2.98495e+02 2.58948e-01 1.87096e-04 DD step 12726499 load imb.: force 18.0% Step Time Lambda 12726500 254530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11900e+03 1.22460e+04 2.88570e+01 4.43416e+01 -9.16325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46432e+04 -1.52070e+04 -1.26045e+05 3.09606e+04 -9.50839e+04 Temperature Pressure (bar) Constr. rmsd 2.96154e+02 5.21482e+01 1.84129e-04 DD step 12726999 load imb.: force 18.2% Step Time Lambda 12727000 254540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00204e+03 1.21581e+04 4.05927e+01 5.82422e+01 -9.07111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49212e+04 -1.53178e+04 -1.25691e+05 3.17376e+04 -9.39535e+04 Temperature Pressure (bar) Constr. rmsd 3.03585e+02 1.28279e+02 2.00873e-04 DD step 12727499 load imb.: force 18.0% Step Time Lambda 12727500 254550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13726e+03 1.22653e+04 3.72135e+01 7.71983e+01 -9.14429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42731e+04 -1.52440e+04 -1.25443e+05 3.18756e+04 -9.35674e+04 Temperature Pressure (bar) Constr. rmsd 3.04905e+02 -3.85342e+01 2.06458e-04 DD step 12727999 load imb.: force 17.1% Step Time Lambda 12728000 254560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03827e+03 1.22167e+04 2.54790e+01 4.61108e+01 -9.09459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50892e+04 -1.52821e+04 -1.25991e+05 3.13296e+04 -9.46609e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 -7.62468e+01 1.99130e-04 DD step 12728499 load imb.: force 20.1% Step Time Lambda 12728500 254570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10807e+03 1.24405e+04 3.34678e+01 8.94963e+01 -9.11129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51239e+04 -1.53520e+04 -1.25917e+05 3.11901e+04 -9.47272e+04 Temperature Pressure (bar) Constr. rmsd 2.98348e+02 3.01762e+01 1.83896e-04 DD step 12728999 load imb.: force 18.2% Step Time Lambda 12729000 254580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21035e+03 1.21122e+04 2.05522e+01 6.29008e+01 -9.13135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47823e+04 -1.52552e+04 -1.25945e+05 3.17043e+04 -9.42406e+04 Temperature Pressure (bar) Constr. rmsd 3.03267e+02 8.84411e+00 2.07467e-04 DD step 12729499 load imb.: force 17.3% Step Time Lambda 12729500 254590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23073e+03 1.21961e+04 3.14555e+01 5.04088e+01 -9.13758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44628e+04 -1.53559e+04 -1.25686e+05 3.14594e+04 -9.42264e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 -6.47665e+01 1.98412e-04 DD step 12729999 load imb.: force 17.9% Step Time Lambda 12730000 254600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01712e+03 1.22809e+04 2.74082e+01 6.99132e+01 -9.10489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45044e+04 -1.52500e+04 -1.25408e+05 3.14864e+04 -9.39215e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 -8.47089e+01 2.03340e-04 DD step 12730499 load imb.: force 19.2% Step Time Lambda 12730500 254610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03219e+03 1.24355e+04 2.25070e+01 6.46763e+01 -9.12869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43941e+04 -1.54440e+04 -1.25570e+05 3.13548e+04 -9.42153e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 -1.64952e+01 1.93310e-04 DD step 12730999 load imb.: force 18.6% Step Time Lambda 12731000 254620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97807e+03 1.21432e+04 3.45469e+01 6.08464e+01 -9.09321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39894e+04 -1.51566e+04 -1.24861e+05 3.15843e+04 -9.32770e+04 Temperature Pressure (bar) Constr. rmsd 3.02120e+02 2.61304e+01 2.01658e-04 DD step 12731499 load imb.: force 18.8% Step Time Lambda 12731500 254630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96862e+03 1.21026e+04 2.61088e+01 3.44965e+01 -9.07478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44090e+04 -1.51292e+04 -1.25154e+05 3.15397e+04 -9.36145e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 -6.29875e+01 1.95637e-04 DD step 12731999 load imb.: force 18.6% Step Time Lambda 12732000 254640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05848e+03 1.22398e+04 2.94823e+01 6.05976e+01 -9.17605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46494e+04 -1.53413e+04 -1.26363e+05 3.13873e+04 -9.49756e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 -2.02530e+01 1.94894e-04 DD step 12732499 load imb.: force 20.7% Step Time Lambda 12732500 254650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12381e+03 1.20315e+04 3.67110e+01 8.68599e+01 -9.15287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41251e+04 -1.51708e+04 -1.25546e+05 3.11442e+04 -9.44014e+04 Temperature Pressure (bar) Constr. rmsd 2.97909e+02 -7.50884e+01 1.91922e-04 DD step 12732999 load imb.: force 21.5% Step Time Lambda 12733000 254660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14614e+03 1.24028e+04 2.77188e+01 7.56271e+01 -9.06757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53581e+04 -1.52635e+04 -1.25645e+05 3.11938e+04 -9.44511e+04 Temperature Pressure (bar) Constr. rmsd 2.98384e+02 8.63515e+01 1.95180e-04 DD step 12733499 load imb.: force 18.7% Step Time Lambda 12733500 254670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14277e+03 1.25109e+04 3.76245e+01 5.62084e+01 -9.13424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51835e+04 -1.54561e+04 -1.26234e+05 3.16815e+04 -9.45530e+04 Temperature Pressure (bar) Constr. rmsd 3.03049e+02 4.41824e+01 2.01888e-04 DD step 12733999 load imb.: force 18.1% Step Time Lambda 12734000 254680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15714e+03 1.22758e+04 2.63765e+01 7.35675e+01 -9.09943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54491e+04 -1.53633e+04 -1.26274e+05 3.11658e+04 -9.51081e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 1.43695e+02 1.94280e-04 DD step 12734499 load imb.: force 19.3% Step Time Lambda 12734500 254690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94597e+03 1.23559e+04 2.24914e+01 8.74385e+01 -9.07360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48093e+04 -1.52789e+04 -1.25412e+05 3.14314e+04 -9.39810e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 -3.44852e+01 1.99510e-04 DD step 12734999 load imb.: force 21.0% Step Time Lambda 12735000 254700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95415e+03 1.22910e+04 2.42124e+01 7.70467e+01 -9.15240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50541e+04 -1.52689e+04 -1.26501e+05 3.12126e+04 -9.52880e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 7.49677e+00 2.08163e-04 DD step 12735499 load imb.: force 21.2% Step Time Lambda 12735500 254710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01742e+03 1.20550e+04 3.15928e+01 4.56206e+01 -9.09885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44407e+04 -1.51569e+04 -1.25436e+05 3.11444e+04 -9.42921e+04 Temperature Pressure (bar) Constr. rmsd 2.97911e+02 -5.66153e+01 1.96513e-04 DD step 12735999 load imb.: force 19.0% Step Time Lambda 12736000 254720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93949e+03 1.22244e+04 2.89633e+01 4.56057e+01 -9.12069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51075e+04 -1.50867e+04 -1.26163e+05 3.16200e+04 -9.45425e+04 Temperature Pressure (bar) Constr. rmsd 3.02461e+02 7.42586e+00 1.99899e-04 DD step 12736499 load imb.: force 24.2% Step Time Lambda 12736500 254730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27376e+03 1.21594e+04 3.38005e+01 5.71826e+01 -9.12404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46337e+04 -1.52667e+04 -1.25617e+05 3.16137e+04 -9.40029e+04 Temperature Pressure (bar) Constr. rmsd 3.02401e+02 -2.95180e+01 2.01870e-04 DD step 12736999 load imb.: force 21.2% Step Time Lambda 12737000 254740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06995e+03 1.22403e+04 3.28652e+01 5.64902e+01 -9.12006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46012e+04 -1.52899e+04 -1.25692e+05 3.19059e+04 -9.37861e+04 Temperature Pressure (bar) Constr. rmsd 3.05195e+02 -4.02125e+01 1.86626e-04 DD step 12737499 load imb.: force 24.4% Step Time Lambda 12737500 254750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01098e+03 1.23902e+04 2.63945e+01 6.65868e+01 -9.14063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50808e+04 -1.52792e+04 -1.26272e+05 3.17003e+04 -9.45719e+04 Temperature Pressure (bar) Constr. rmsd 3.03229e+02 -2.71679e+01 1.98850e-04 DD step 12737999 load imb.: force 20.6% Step Time Lambda 12738000 254760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30230e+03 1.24006e+04 2.51377e+01 6.80133e+01 -9.13968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50267e+04 -1.55414e+04 -1.26169e+05 3.08500e+04 -9.53188e+04 Temperature Pressure (bar) Constr. rmsd 2.95095e+02 -6.45137e+01 1.93967e-04 DD step 12738499 load imb.: force 20.0% Step Time Lambda 12738500 254770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91624e+03 1.22257e+04 3.69699e+01 6.22020e+01 -9.12083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46932e+04 -1.51771e+04 -1.25838e+05 3.12316e+04 -9.46060e+04 Temperature Pressure (bar) Constr. rmsd 2.98745e+02 -4.65526e+00 1.92686e-04 DD step 12738999 load imb.: force 17.6% Step Time Lambda 12739000 254780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01565e+03 1.22434e+04 3.26260e+01 5.36315e+01 -9.10970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46825e+04 -1.52220e+04 -1.25656e+05 3.13631e+04 -9.42932e+04 Temperature Pressure (bar) Constr. rmsd 3.00003e+02 4.84284e+01 1.89481e-04 DD step 12739499 load imb.: force 18.5% Step Time Lambda 12739500 254790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20086e+03 1.21833e+04 4.76542e+01 5.97668e+01 -9.15670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49122e+04 -1.52506e+04 -1.26238e+05 3.12764e+04 -9.49618e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 3.74811e+01 1.94332e-04 DD step 12739999 load imb.: force 21.5% Step Time Lambda 12740000 254800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21057e+03 1.20646e+04 3.79266e+01 6.51259e+01 -9.13879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43117e+04 -1.52219e+04 -1.25543e+05 3.10405e+04 -9.45028e+04 Temperature Pressure (bar) Constr. rmsd 2.96917e+02 -9.76480e+01 1.95386e-04 DD step 12740499 load imb.: force 19.1% Step Time Lambda 12740500 254810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08298e+03 1.22948e+04 2.44836e+01 6.01851e+01 -9.12053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47030e+04 -1.52057e+04 -1.25651e+05 3.11168e+04 -9.45346e+04 Temperature Pressure (bar) Constr. rmsd 2.97648e+02 -8.34234e-01 2.00966e-04 DD step 12740999 load imb.: force 20.8% Step Time Lambda 12741000 254820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06419e+03 1.22393e+04 2.88708e+01 5.28191e+01 -9.11804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51576e+04 -1.52463e+04 -1.26199e+05 3.11009e+04 -9.50982e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 1.91830e+01 1.94256e-04 DD step 12741499 load imb.: force 20.5% Step Time Lambda 12741500 254830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27225e+03 1.23178e+04 1.83126e+01 6.46599e+01 -9.09420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55560e+04 -1.54456e+04 -1.26270e+05 3.12708e+04 -9.49997e+04 Temperature Pressure (bar) Constr. rmsd 2.99121e+02 -5.24243e+01 1.93729e-04 DD step 12741999 load imb.: force 18.3% Step Time Lambda 12742000 254840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06293e+03 1.24154e+04 3.03802e+01 5.95671e+01 -9.11374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51013e+04 -1.53869e+04 -1.26057e+05 3.18642e+04 -9.41931e+04 Temperature Pressure (bar) Constr. rmsd 3.04797e+02 3.93391e+01 2.00129e-04 DD step 12742499 load imb.: force 20.6% Step Time Lambda 12742500 254850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10776e+03 1.21920e+04 2.20139e+01 4.25240e+01 -9.09716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49586e+04 -1.51470e+04 -1.25713e+05 3.13579e+04 -9.43551e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 -5.99904e+00 2.08719e-04 DD step 12742999 load imb.: force 19.2% Step Time Lambda 12743000 254860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15724e+03 1.23863e+04 5.03373e+01 5.05094e+01 -9.08564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50079e+04 -1.53738e+04 -1.25594e+05 3.12409e+04 -9.43529e+04 Temperature Pressure (bar) Constr. rmsd 2.98834e+02 3.76851e+01 2.08135e-04 DD step 12743499 load imb.: force 19.4% Step Time Lambda 12743500 254870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92690e+03 1.21917e+04 4.12642e+01 3.84338e+01 -9.11325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46535e+04 -1.53989e+04 -1.25987e+05 3.09197e+04 -9.50670e+04 Temperature Pressure (bar) Constr. rmsd 2.95762e+02 -1.03354e+02 1.90598e-04 DD step 12743999 load imb.: force 17.6% Step Time Lambda 12744000 254880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25792e+03 1.20233e+04 2.23189e+01 6.58681e+01 -9.15534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44391e+04 -1.52009e+04 -1.25824e+05 3.14211e+04 -9.44030e+04 Temperature Pressure (bar) Constr. rmsd 3.00558e+02 -1.85052e+01 1.93828e-04 DD step 12744499 load imb.: force 18.9% Step Time Lambda 12744500 254890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03842e+03 1.24491e+04 3.36727e+01 6.51892e+01 -9.16176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50119e+04 -1.53230e+04 -1.26366e+05 3.15501e+04 -9.48159e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 -3.22845e+01 1.96462e-04 DD step 12744999 load imb.: force 17.5% Step Time Lambda 12745000 254900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13281e+03 1.21476e+04 2.68727e+01 6.07892e+01 -9.13794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49405e+04 -1.52911e+04 -1.26243e+05 3.08547e+04 -9.53883e+04 Temperature Pressure (bar) Constr. rmsd 2.95140e+02 -2.78802e+01 2.03468e-04 DD step 12745499 load imb.: force 18.3% Step Time Lambda 12745500 254910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08107e+03 1.21610e+04 2.23055e+01 5.93844e+01 -9.13209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43968e+04 -1.51757e+04 -1.25570e+05 3.10546e+04 -9.45150e+04 Temperature Pressure (bar) Constr. rmsd 2.97053e+02 -2.21329e+01 1.90522e-04 DD step 12745999 load imb.: force 17.8% Step Time Lambda 12746000 254920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01186e+03 1.23488e+04 3.26871e+01 6.31400e+01 -9.08552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53325e+04 -1.53467e+04 -1.26078e+05 3.14880e+04 -9.45899e+04 Temperature Pressure (bar) Constr. rmsd 3.01198e+02 1.77170e+01 1.94770e-04 DD step 12746499 load imb.: force 23.9% Step Time Lambda 12746500 254930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19066e+03 1.22957e+04 1.15617e+01 7.44109e+01 -9.15819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47267e+04 -1.53723e+04 -1.26109e+05 3.09837e+04 -9.51249e+04 Temperature Pressure (bar) Constr. rmsd 2.96374e+02 -2.24871e+01 1.99607e-04 DD step 12746999 load imb.: force 20.3% Step Time Lambda 12747000 254940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91145e+03 1.22834e+04 2.56811e+01 7.15557e+01 -9.09080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49163e+04 -1.52677e+04 -1.25800e+05 3.16459e+04 -9.41541e+04 Temperature Pressure (bar) Constr. rmsd 3.02708e+02 4.01292e+01 2.05566e-04 DD step 12747499 load imb.: force 18.7% Step Time Lambda 12747500 254950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05757e+03 1.21372e+04 3.06989e+01 8.42175e+01 -9.08679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41095e+04 -1.51984e+04 -1.24866e+05 3.20945e+04 -9.27715e+04 Temperature Pressure (bar) Constr. rmsd 3.07000e+02 1.40668e+00 1.96775e-04 DD step 12747999 load imb.: force 18.9% Step Time Lambda 12748000 254960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95665e+03 1.22255e+04 2.98266e+01 4.52462e+01 -9.13542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52033e+04 -1.53701e+04 -1.26670e+05 3.16929e+04 -9.49775e+04 Temperature Pressure (bar) Constr. rmsd 3.03158e+02 3.49294e+00 2.06728e-04 DD step 12748499 load imb.: force 17.7% Step Time Lambda 12748500 254970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19630e+03 1.23137e+04 2.62530e+01 5.63607e+01 -9.12378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52230e+04 -1.53962e+04 -1.26264e+05 3.13657e+04 -9.48988e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 5.96500e+00 2.02313e-04 DD step 12748999 load imb.: force 19.9% Step Time Lambda 12749000 254980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27314e+03 1.22405e+04 4.94265e+01 4.66284e+01 -9.07272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46270e+04 -1.53263e+04 -1.25071e+05 3.14911e+04 -9.35797e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 9.14630e+01 1.95511e-04 DD step 12749499 load imb.: force 17.8% Step Time Lambda 12749500 254990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96170e+03 1.22048e+04 3.03541e+01 5.83966e+01 -9.12436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45085e+04 -1.51419e+04 -1.25639e+05 3.19219e+04 -9.37168e+04 Temperature Pressure (bar) Constr. rmsd 3.05349e+02 2.11713e+01 2.07594e-04 DD step 12749999 load imb.: force 18.4% Step Time Lambda 12750000 255000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03769e+03 1.21953e+04 2.59194e+01 6.61917e+01 -9.08689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44257e+04 -1.52124e+04 -1.25182e+05 3.12538e+04 -9.39281e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 3.68561e+00 1.92802e-04 DD step 12750499 load imb.: force 20.2% Step Time Lambda 12750500 255010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09178e+03 1.26421e+04 3.06358e+01 6.45719e+01 -9.14459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52019e+04 -1.55685e+04 -1.26387e+05 3.10532e+04 -9.53340e+04 Temperature Pressure (bar) Constr. rmsd 2.97039e+02 1.52408e+01 2.10498e-04 DD step 12750999 load imb.: force 17.5% Step Time Lambda 12751000 255020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34298e+03 1.20839e+04 4.76676e+01 6.76403e+01 -9.15552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42290e+04 -1.52321e+04 -1.25474e+05 3.15494e+04 -9.39248e+04 Temperature Pressure (bar) Constr. rmsd 3.01786e+02 -5.87683e+00 2.07295e-04 DD step 12751499 load imb.: force 19.2% Step Time Lambda 12751500 255030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16192e+03 1.21882e+04 3.49194e+01 7.39381e+01 -9.07808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46300e+04 -1.52791e+04 -1.25231e+05 3.14136e+04 -9.38173e+04 Temperature Pressure (bar) Constr. rmsd 3.00486e+02 -1.81406e+01 1.85750e-04 DD step 12751999 load imb.: force 19.5% Step Time Lambda 12752000 255040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01512e+03 1.22655e+04 2.07228e+01 4.27008e+01 -9.14773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47027e+04 -1.52709e+04 -1.26107e+05 3.10688e+04 -9.50381e+04 Temperature Pressure (bar) Constr. rmsd 2.97188e+02 -4.71328e+00 1.92969e-04 DD step 12752499 load imb.: force 17.6% Step Time Lambda 12752500 255050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20136e+03 1.24192e+04 2.77781e+01 6.29390e+01 -9.08119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53761e+04 -1.54408e+04 -1.25918e+05 3.10218e+04 -9.48958e+04 Temperature Pressure (bar) Constr. rmsd 2.96738e+02 -5.30524e+01 1.97486e-04 DD step 12752999 load imb.: force 19.0% Step Time Lambda 12753000 255060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06509e+03 1.22122e+04 3.36739e+01 4.90033e+01 -9.13661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44589e+04 -1.51637e+04 -1.25629e+05 3.16889e+04 -9.39399e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 4.82147e+01 1.99922e-04 DD step 12753499 load imb.: force 16.9% Step Time Lambda 12753500 255070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06024e+03 1.23130e+04 2.79948e+01 5.14837e+01 -9.12738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46771e+04 -1.52119e+04 -1.25710e+05 3.12346e+04 -9.44755e+04 Temperature Pressure (bar) Constr. rmsd 2.98774e+02 -1.38846e+02 1.96217e-04 DD step 12753999 load imb.: force 21.1% Step Time Lambda 12754000 255080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27016e+03 1.21604e+04 2.87655e+01 6.42631e+01 -9.13176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52087e+04 -1.52558e+04 -1.26259e+05 3.14007e+04 -9.48579e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 -3.01469e+01 1.98199e-04 DD step 12754499 load imb.: force 19.6% Step Time Lambda 12754500 255090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95904e+03 1.22020e+04 2.37224e+01 7.71934e+01 -9.16067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50866e+04 -1.51814e+04 -1.26613e+05 3.12569e+04 -9.53558e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 -7.27713e+01 1.97309e-04 DD step 12754999 load imb.: force 18.4% Step Time Lambda 12755000 255100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20478e+03 1.23359e+04 2.99741e+01 6.46405e+01 -9.14956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47470e+04 -1.54622e+04 -1.26069e+05 3.12535e+04 -9.48159e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 -1.21117e+02 1.92677e-04 DD step 12755499 load imb.: force 19.1% Step Time Lambda 12755500 255110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10774e+03 1.22260e+04 3.14004e+01 7.15292e+01 -9.14139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44744e+04 -1.51886e+04 -1.25640e+05 3.12418e+04 -9.43985e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 6.76381e+00 2.12708e-04 DD step 12755999 load imb.: force 20.0% Step Time Lambda 12756000 255120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02016e+03 1.21760e+04 3.49640e+01 4.86754e+01 -9.13480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49269e+04 -1.52230e+04 -1.26218e+05 3.18057e+04 -9.44125e+04 Temperature Pressure (bar) Constr. rmsd 3.04237e+02 -1.84897e+01 2.07341e-04 DD step 12756499 load imb.: force 21.1% Step Time Lambda 12756500 255130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10651e+03 1.20725e+04 3.21501e+01 5.76158e+01 -9.11705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48027e+04 -1.51582e+04 -1.25863e+05 3.16792e+04 -9.41833e+04 Temperature Pressure (bar) Constr. rmsd 3.03027e+02 1.00330e+01 1.90545e-04 DD step 12756999 load imb.: force 19.2% Step Time Lambda 12757000 255140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97591e+03 1.23228e+04 4.20025e+01 4.40563e+01 -9.18092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47426e+04 -1.52012e+04 -1.26368e+05 3.16086e+04 -9.47597e+04 Temperature Pressure (bar) Constr. rmsd 3.02351e+02 -8.83358e+01 1.96824e-04 DD step 12757499 load imb.: force 18.0% Step Time Lambda 12757500 255150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08755e+03 1.22677e+04 4.24916e+01 7.44285e+01 -9.15222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47982e+04 -1.52000e+04 -1.26048e+05 3.12318e+04 -9.48164e+04 Temperature Pressure (bar) Constr. rmsd 2.98748e+02 1.84302e+01 1.85444e-04 DD step 12757999 load imb.: force 19.6% Step Time Lambda 12758000 255160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22731e+03 1.19298e+04 3.13649e+01 6.60945e+01 -9.14062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44433e+04 -1.52113e+04 -1.25806e+05 3.10995e+04 -9.47068e+04 Temperature Pressure (bar) Constr. rmsd 2.97482e+02 9.63404e+00 1.96858e-04 DD step 12758499 load imb.: force 20.8% Step Time Lambda 12758500 255170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19240e+03 1.21191e+04 2.61318e+01 6.52566e+01 -9.09740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44826e+04 -1.52745e+04 -1.25328e+05 3.14457e+04 -9.38826e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 -4.08165e+01 1.95425e-04 DD step 12758999 load imb.: force 18.7% Step Time Lambda 12759000 255180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87617e+03 1.22532e+04 2.47232e+01 9.03181e+01 -9.10731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44609e+04 -1.52802e+04 -1.25570e+05 3.09229e+04 -9.46470e+04 Temperature Pressure (bar) Constr. rmsd 2.95792e+02 -1.17689e+02 1.92782e-04 DD step 12759499 load imb.: force 17.7% Step Time Lambda 12759500 255190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17858e+03 1.21329e+04 1.82122e+01 5.33743e+01 -9.14855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46312e+04 -1.53542e+04 -1.26088e+05 3.14256e+04 -9.46623e+04 Temperature Pressure (bar) Constr. rmsd 3.00602e+02 5.82742e+00 1.77265e-04 DD step 12759999 load imb.: force 18.5% Step Time Lambda 12760000 255200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92602e+03 1.22273e+04 5.19752e+01 6.06117e+01 -9.18860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50473e+04 -1.52303e+04 -1.26898e+05 3.14235e+04 -9.54741e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 -6.03387e+01 1.86523e-04 DD step 12760499 load imb.: force 17.0% Step Time Lambda 12760500 255210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91830e+03 1.24544e+04 2.99627e+01 7.55102e+01 -9.09379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47412e+04 -1.52866e+04 -1.25488e+05 3.15174e+04 -9.39702e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 -1.76771e+01 1.90680e-04 DD step 12760999 load imb.: force 19.7% Step Time Lambda 12761000 255220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93704e+03 1.23342e+04 3.73077e+01 4.82310e+01 -9.13706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54734e+04 -1.53113e+04 -1.26798e+05 3.10622e+04 -9.57362e+04 Temperature Pressure (bar) Constr. rmsd 2.97125e+02 -2.10593e+01 2.07347e-04 DD step 12761499 load imb.: force 17.0% Step Time Lambda 12761500 255230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88033e+03 1.21495e+04 3.76227e+01 6.06885e+01 -9.09759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51138e+04 -1.51690e+04 -1.26131e+05 3.13783e+04 -9.47522e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 1.44469e+01 1.98492e-04 DD step 12761999 load imb.: force 19.1% Step Time Lambda 12762000 255240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26590e+03 1.21000e+04 1.92783e+01 5.31269e+01 -9.13028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45737e+04 -1.52727e+04 -1.25711e+05 3.16723e+04 -9.40385e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 -2.27217e+01 1.94092e-04 DD step 12762499 load imb.: force 19.8% Step Time Lambda 12762500 255250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97069e+03 1.22531e+04 3.14151e+01 6.36223e+01 -9.11185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52058e+04 -1.52380e+04 -1.26243e+05 3.13047e+04 -9.49388e+04 Temperature Pressure (bar) Constr. rmsd 2.99445e+02 4.09023e+01 1.99132e-04 DD step 12762999 load imb.: force 17.9% Step Time Lambda 12763000 255260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15380e+03 1.23317e+04 3.25733e+01 5.51964e+01 -9.08662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52204e+04 -1.54255e+04 -1.25939e+05 3.19744e+04 -9.39645e+04 Temperature Pressure (bar) Constr. rmsd 3.05851e+02 1.63380e+02 2.05594e-04 DD step 12763499 load imb.: force 17.0% Step Time Lambda 12763500 255270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12093e+03 1.22600e+04 4.48142e+01 6.36562e+01 -9.10630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44548e+04 -1.53843e+04 -1.25413e+05 3.14338e+04 -9.39789e+04 Temperature Pressure (bar) Constr. rmsd 3.00680e+02 -3.20706e+00 2.11362e-04 DD step 12763999 load imb.: force 21.0% Step Time Lambda 12764000 255280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94109e+03 1.22561e+04 4.39581e+01 7.16402e+01 -9.11316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41366e+04 -1.51537e+04 -1.25109e+05 3.19434e+04 -9.31657e+04 Temperature Pressure (bar) Constr. rmsd 3.05554e+02 -5.42229e+01 1.86759e-04 DD step 12764499 load imb.: force 21.2% Step Time Lambda 12764500 255290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15528e+03 1.23404e+04 3.79391e+01 7.53613e+01 -9.09772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47453e+04 -1.53070e+04 -1.25420e+05 3.13518e+04 -9.40687e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 2.76812e+01 1.90379e-04 DD step 12764999 load imb.: force 18.7% Step Time Lambda 12765000 255300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09976e+03 1.21694e+04 4.29556e+01 6.01512e+01 -9.10557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51100e+04 -1.53256e+04 -1.26119e+05 3.11011e+04 -9.50179e+04 Temperature Pressure (bar) Constr. rmsd 2.97497e+02 -7.36589e+00 1.93139e-04 DD step 12765499 load imb.: force 18.4% Step Time Lambda 12765500 255310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06190e+03 1.22710e+04 3.97955e+01 5.52573e+01 -9.14979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45778e+04 -1.52332e+04 -1.25881e+05 3.14023e+04 -9.44786e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 -1.19705e+02 1.98231e-04 DD step 12765999 load imb.: force 19.7% Step Time Lambda 12766000 255320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15513e+03 1.21340e+04 3.92103e+01 4.53848e+01 -9.07433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48111e+04 -1.53812e+04 -1.25562e+05 3.08017e+04 -9.47601e+04 Temperature Pressure (bar) Constr. rmsd 2.94634e+02 1.03788e+01 1.98708e-04 DD step 12766499 load imb.: force 18.7% Step Time Lambda 12766500 255330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18915e+03 1.22365e+04 2.61937e+01 7.23003e+01 -9.11819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51583e+04 -1.54079e+04 -1.26224e+05 3.13483e+04 -9.48757e+04 Temperature Pressure (bar) Constr. rmsd 2.99862e+02 2.25773e+01 1.96166e-04 DD step 12766999 load imb.: force 17.7% Step Time Lambda 12767000 255340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07988e+03 1.24268e+04 2.55737e+01 6.08416e+01 -9.11365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48782e+04 -1.53484e+04 -1.25770e+05 3.17760e+04 -9.39940e+04 Temperature Pressure (bar) Constr. rmsd 3.03953e+02 -3.98152e+01 1.93352e-04 DD step 12767499 load imb.: force 19.2% Step Time Lambda 12767500 255350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10265e+03 1.23877e+04 2.05045e+01 6.29129e+01 -9.13055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48844e+04 -1.53976e+04 -1.26014e+05 3.13040e+04 -9.47098e+04 Temperature Pressure (bar) Constr. rmsd 2.99438e+02 -7.42018e+01 1.86189e-04 DD step 12767999 load imb.: force 21.5% Step Time Lambda 12768000 255360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29946e+03 1.23535e+04 2.14560e+01 6.63225e+01 -9.10347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.61509e+04 -1.55180e+04 -1.26963e+05 3.16320e+04 -9.53310e+04 Temperature Pressure (bar) Constr. rmsd 3.02575e+02 5.28405e+01 1.92974e-04 DD step 12768499 load imb.: force 24.4% Step Time Lambda 12768500 255370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74891e+03 1.22404e+04 3.58222e+01 4.48279e+01 -9.07656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46242e+04 -1.52612e+04 -1.25581e+05 3.13658e+04 -9.42152e+04 Temperature Pressure (bar) Constr. rmsd 3.00029e+02 -4.45833e+01 1.98666e-04 DD step 12768999 load imb.: force 16.9% Step Time Lambda 12769000 255380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12582e+03 1.21223e+04 3.80752e+01 7.53745e+01 -9.11497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48885e+04 -1.52309e+04 -1.25908e+05 3.12581e+04 -9.46495e+04 Temperature Pressure (bar) Constr. rmsd 2.98999e+02 -6.79083e+01 1.95339e-04 DD step 12769499 load imb.: force 17.9% Step Time Lambda 12769500 255390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08636e+03 1.25214e+04 2.19131e+01 5.76873e+01 -9.08738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50693e+04 -1.53442e+04 -1.25600e+05 3.10540e+04 -9.45460e+04 Temperature Pressure (bar) Constr. rmsd 2.97047e+02 1.08967e+01 1.85225e-04 DD step 12769999 load imb.: force 20.3% Step Time Lambda 12770000 255400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03537e+03 1.22536e+04 1.92530e+01 8.97807e+01 -9.10858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45426e+04 -1.52033e+04 -1.25434e+05 3.12881e+04 -9.41455e+04 Temperature Pressure (bar) Constr. rmsd 2.99286e+02 5.46284e+01 2.04248e-04 DD step 12770499 load imb.: force 20.0% Step Time Lambda 12770500 255410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14810e+03 1.21998e+04 2.43419e+01 4.99177e+01 -9.17857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42387e+04 -1.53657e+04 -1.25968e+05 3.18244e+04 -9.41435e+04 Temperature Pressure (bar) Constr. rmsd 3.04416e+02 -4.35245e+01 2.06425e-04 DD step 12770999 load imb.: force 21.8% Step Time Lambda 12771000 255420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24605e+03 1.24908e+04 2.83553e+01 6.50368e+01 -9.14153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48265e+04 -1.55018e+04 -1.25913e+05 3.14658e+04 -9.44476e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 -3.05085e+01 1.96398e-04 DD step 12771499 load imb.: force 18.4% Step Time Lambda 12771500 255430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87184e+03 1.24559e+04 2.93189e+01 6.70215e+01 -9.12053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49817e+04 -1.53067e+04 -1.26070e+05 3.18355e+04 -9.42341e+04 Temperature Pressure (bar) Constr. rmsd 3.04522e+02 2.04712e+01 1.94508e-04 DD step 12771999 load imb.: force 24.6% Step Time Lambda 12772000 255440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84237e+03 1.25665e+04 3.47632e+01 6.68410e+01 -9.08302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48384e+04 -1.52633e+04 -1.25421e+05 3.10849e+04 -9.43365e+04 Temperature Pressure (bar) Constr. rmsd 2.97342e+02 -3.94711e+01 1.93329e-04 DD step 12772499 load imb.: force 21.6% Step Time Lambda 12772500 255450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05438e+03 1.22606e+04 2.14771e+01 7.31135e+01 -9.14068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42098e+04 -1.52258e+04 -1.25433e+05 3.10636e+04 -9.43692e+04 Temperature Pressure (bar) Constr. rmsd 2.97138e+02 -1.07292e+02 1.97434e-04 DD step 12772999 load imb.: force 21.1% Step Time Lambda 12773000 255460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08886e+03 1.22416e+04 2.22691e+01 5.62629e+01 -9.10464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46952e+04 -1.51563e+04 -1.25489e+05 3.16324e+04 -9.38566e+04 Temperature Pressure (bar) Constr. rmsd 3.02579e+02 -2.52728e+01 2.04632e-04 DD step 12773499 load imb.: force 17.9% Step Time Lambda 12773500 255470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84098e+03 1.22149e+04 3.06128e+01 5.74466e+01 -9.14524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41475e+04 -1.50834e+04 -1.25539e+05 3.18433e+04 -9.36960e+04 Temperature Pressure (bar) Constr. rmsd 3.04597e+02 -1.54931e+01 1.88022e-04 DD step 12773999 load imb.: force 19.8% Step Time Lambda 12774000 255480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05807e+03 1.22724e+04 3.71315e+01 7.42697e+01 -9.05129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54767e+04 -1.53016e+04 -1.25849e+05 3.16448e+04 -9.42045e+04 Temperature Pressure (bar) Constr. rmsd 3.02698e+02 4.46134e+00 1.89750e-04 DD step 12774499 load imb.: force 18.3% Step Time Lambda 12774500 255490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22856e+03 1.22560e+04 2.87150e+01 5.72728e+01 -9.09916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49178e+04 -1.53589e+04 -1.25698e+05 3.13258e+04 -9.43720e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 -7.51879e-01 1.98541e-04 DD step 12774999 load imb.: force 16.7% Step Time Lambda 12775000 255500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13407e+03 1.24021e+04 4.23602e+01 5.84816e+01 -9.15421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47071e+04 -1.54112e+04 -1.26023e+05 3.16521e+04 -9.43712e+04 Temperature Pressure (bar) Constr. rmsd 3.02768e+02 -2.69189e+01 1.99034e-04 DD step 12775499 load imb.: force 17.0% Step Time Lambda 12775500 255510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13245e+03 1.20428e+04 3.64214e+01 6.32661e+01 -9.07089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48095e+04 -1.52057e+04 -1.25449e+05 3.11772e+04 -9.42720e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 -9.33920e+01 1.90636e-04 DD step 12775999 load imb.: force 19.9% Step Time Lambda 12776000 255520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11987e+03 1.21059e+04 2.68105e+01 5.40424e+01 -9.11696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43206e+04 -1.50690e+04 -1.25253e+05 3.19760e+04 -9.32767e+04 Temperature Pressure (bar) Constr. rmsd 3.05866e+02 -5.12954e+01 2.06046e-04 DD step 12776499 load imb.: force 19.9% Step Time Lambda 12776500 255530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09659e+03 1.23823e+04 3.00642e+01 5.47933e+01 -9.05607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50468e+04 -1.53447e+04 -1.25388e+05 3.16588e+04 -9.37295e+04 Temperature Pressure (bar) Constr. rmsd 3.02832e+02 2.62961e+00 1.88635e-04 DD step 12776999 load imb.: force 20.2% Step Time Lambda 12777000 255540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06860e+03 1.23067e+04 3.24003e+01 6.84896e+01 -9.15248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48184e+04 -1.52602e+04 -1.26127e+05 3.16134e+04 -9.45139e+04 Temperature Pressure (bar) Constr. rmsd 3.02398e+02 3.84029e+01 1.94956e-04 DD step 12777499 load imb.: force 19.0% Step Time Lambda 12777500 255550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99817e+03 1.22928e+04 3.71276e+01 5.37779e+01 -9.12484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52610e+04 -1.53407e+04 -1.26468e+05 3.10649e+04 -9.54034e+04 Temperature Pressure (bar) Constr. rmsd 2.97151e+02 5.07570e+00 1.97771e-04 DD step 12777999 load imb.: force 19.2% Step Time Lambda 12778000 255560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10080e+03 1.23712e+04 2.96813e+01 6.14631e+01 -9.09490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52107e+04 -1.52266e+04 -1.25823e+05 3.13939e+04 -9.44291e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 -3.22157e+01 1.87911e-04 DD step 12778499 load imb.: force 19.1% Step Time Lambda 12778500 255570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02806e+03 1.21633e+04 1.89529e+01 8.39748e+01 -9.13406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39605e+04 -1.51288e+04 -1.25136e+05 3.10167e+04 -9.41189e+04 Temperature Pressure (bar) Constr. rmsd 2.96690e+02 -8.82122e+01 1.92933e-04 DD step 12778999 load imb.: force 20.4% Step Time Lambda 12779000 255580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08649e+03 1.24578e+04 3.37616e+01 6.07814e+01 -9.18057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48365e+04 -1.53620e+04 -1.26365e+05 3.13549e+04 -9.50104e+04 Temperature Pressure (bar) Constr. rmsd 2.99925e+02 5.03154e+01 1.99034e-04 DD step 12779499 load imb.: force 18.4% Step Time Lambda 12779500 255590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21043e+03 1.22937e+04 1.31488e+01 7.09120e+01 -9.16035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43600e+04 -1.52145e+04 -1.25590e+05 3.14199e+04 -9.41699e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 -3.11392e+01 1.95914e-04 DD step 12779999 load imb.: force 21.0% Step Time Lambda 12780000 255600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02977e+03 1.24536e+04 2.82131e+01 6.07452e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51800e+04 -1.53090e+04 -1.26107e+05 3.14339e+04 -9.46733e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 1.60135e+02 2.04195e-04 DD step 12780499 load imb.: force 22.9% Step Time Lambda 12780500 255610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07252e+03 1.22831e+04 3.31782e+01 4.43140e+01 -9.11957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44630e+04 -1.53128e+04 -1.25538e+05 3.12333e+04 -9.43050e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 9.02600e+01 1.90240e-04 DD step 12780999 load imb.: force 18.3% Step Time Lambda 12781000 255620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93144e+03 1.23712e+04 5.06070e+01 5.08714e+01 -9.07660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48187e+04 -1.52932e+04 -1.25474e+05 3.08778e+04 -9.45960e+04 Temperature Pressure (bar) Constr. rmsd 2.95361e+02 -4.43093e+01 1.87261e-04 DD step 12781499 load imb.: force 23.9% Step Time Lambda 12781500 255630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95946e+03 1.23451e+04 2.45953e+01 6.60266e+01 -9.14257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50527e+04 -1.52873e+04 -1.26370e+05 3.11707e+04 -9.51998e+04 Temperature Pressure (bar) Constr. rmsd 2.98163e+02 -2.45005e+01 2.01184e-04 DD step 12781999 load imb.: force 20.8% Step Time Lambda 12782000 255640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03682e+03 1.21303e+04 3.85051e+01 4.73148e+01 -9.14957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42173e+04 -1.51193e+04 -1.25579e+05 3.11587e+04 -9.44207e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 1.70713e+01 1.99311e-04 DD step 12782499 load imb.: force 19.2% Step Time Lambda 12782500 255650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10712e+03 1.24286e+04 3.45527e+01 7.61316e+01 -9.16021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50417e+04 -1.53987e+04 -1.26396e+05 3.16856e+04 -9.47104e+04 Temperature Pressure (bar) Constr. rmsd 3.03088e+02 5.77089e+01 1.97601e-04 DD step 12782999 load imb.: force 19.6% Step Time Lambda 12783000 255660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01410e+03 1.23713e+04 2.68918e+01 5.87104e+01 -9.19881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44509e+04 -1.52309e+04 -1.26199e+05 3.14079e+04 -9.47910e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -9.27533e+01 2.01855e-04 DD step 12783499 load imb.: force 16.1% Step Time Lambda 12783500 255670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00511e+03 1.23656e+04 2.89410e+01 6.89121e+01 -9.12153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46121e+04 -1.53397e+04 -1.25699e+05 3.14974e+04 -9.42012e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 5.69131e+01 1.90229e-04 DD step 12783999 load imb.: force 18.4% Step Time Lambda 12784000 255680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90313e+03 1.23792e+04 2.48700e+01 4.94538e+01 -9.14638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50844e+04 -1.53156e+04 -1.26507e+05 3.10347e+04 -9.54724e+04 Temperature Pressure (bar) Constr. rmsd 2.96862e+02 -3.17145e+01 1.90163e-04 DD step 12784499 load imb.: force 19.9% Step Time Lambda 12784500 255690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96091e+03 1.21454e+04 2.99608e+01 5.68680e+01 -9.05512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52932e+04 -1.53005e+04 -1.25952e+05 3.16259e+04 -9.43259e+04 Temperature Pressure (bar) Constr. rmsd 3.02517e+02 -2.59508e+01 1.93785e-04 DD step 12784999 load imb.: force 19.4% Step Time Lambda 12785000 255700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18211e+03 1.23216e+04 2.81697e+01 5.87162e+01 -9.13033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56139e+04 -1.53207e+04 -1.26647e+05 3.12937e+04 -9.53536e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 9.80115e+01 1.97151e-04 DD step 12785499 load imb.: force 23.2% Step Time Lambda 12785500 255710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17033e+03 1.21979e+04 3.83917e+01 8.32808e+01 -9.12848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47195e+04 -1.51668e+04 -1.25681e+05 3.11213e+04 -9.45599e+04 Temperature Pressure (bar) Constr. rmsd 2.97690e+02 5.28089e+01 1.98998e-04 DD step 12785999 load imb.: force 25.0% Step Time Lambda 12786000 255720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08741e+03 1.23885e+04 4.22975e+01 6.04621e+01 -9.10466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50444e+04 -1.53787e+04 -1.25891e+05 3.16270e+04 -9.42640e+04 Temperature Pressure (bar) Constr. rmsd 3.02528e+02 8.18946e+01 1.99235e-04 DD step 12786499 load imb.: force 18.2% Step Time Lambda 12786500 255730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02119e+03 1.23820e+04 3.02599e+01 8.30175e+01 -9.14718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46146e+04 -1.52257e+04 -1.25796e+05 3.16094e+04 -9.41863e+04 Temperature Pressure (bar) Constr. rmsd 3.02359e+02 3.01035e+01 1.95581e-04 DD step 12786999 load imb.: force 19.2% Step Time Lambda 12787000 255740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21252e+03 1.23024e+04 3.11868e+01 6.12701e+01 -9.14926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45952e+04 -1.54003e+04 -1.25881e+05 3.13433e+04 -9.45373e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -3.62006e+01 1.96674e-04 DD step 12787499 load imb.: force 22.0% Step Time Lambda 12787500 255750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95075e+03 1.23679e+04 3.62355e+01 4.69268e+01 -9.12458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54224e+04 -1.54130e+04 -1.26679e+05 3.13273e+04 -9.53520e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 -1.03203e+02 1.99775e-04 DD step 12787999 load imb.: force 25.0% Step Time Lambda 12788000 255760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03482e+03 1.23132e+04 3.64390e+01 7.57231e+01 -9.16489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46795e+04 -1.51968e+04 -1.26065e+05 3.07008e+04 -9.53643e+04 Temperature Pressure (bar) Constr. rmsd 2.93668e+02 -2.14512e+01 1.91568e-04 DD step 12788499 load imb.: force 18.7% Step Time Lambda 12788500 255770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10869e+03 1.24009e+04 3.55922e+01 7.12100e+01 -9.15759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51426e+04 -1.54194e+04 -1.26522e+05 3.17246e+04 -9.47970e+04 Temperature Pressure (bar) Constr. rmsd 3.03461e+02 -1.46114e+00 2.00190e-04 DD step 12788999 load imb.: force 17.9% Step Time Lambda 12789000 255780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99755e+03 1.22043e+04 2.10817e+01 7.09794e+01 -9.10454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52085e+04 -1.52846e+04 -1.26245e+05 3.11539e+04 -9.50908e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 2.26630e+01 2.07338e-04 DD step 12789499 load imb.: force 18.0% Step Time Lambda 12789500 255790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16732e+03 1.22135e+04 2.75696e+01 6.31309e+01 -9.09557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43898e+04 -1.53446e+04 -1.25219e+05 3.12564e+04 -9.39621e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 -6.85862e+01 1.90262e-04 DD step 12789999 load imb.: force 18.0% Step Time Lambda 12790000 255800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10670e+03 1.23162e+04 2.91386e+01 8.04567e+01 -9.09073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49566e+04 -1.52648e+04 -1.25596e+05 3.13517e+04 -9.42446e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 3.19202e+01 1.94089e-04 DD step 12790499 load imb.: force 20.6% Step Time Lambda 12790500 255810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10686e+03 1.22620e+04 3.17210e+01 6.88279e+01 -9.10083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56484e+04 -1.54058e+04 -1.26593e+05 3.12397e+04 -9.53534e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 7.34733e+01 2.09860e-04 DD step 12790999 load imb.: force 18.9% Step Time Lambda 12791000 255820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09732e+03 1.22998e+04 3.98000e+01 6.02302e+01 -9.05409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47727e+04 -1.53471e+04 -1.25164e+05 3.18480e+04 -9.33155e+04 Temperature Pressure (bar) Constr. rmsd 3.04642e+02 3.46832e+01 2.02724e-04 DD step 12791499 load imb.: force 19.4% Step Time Lambda 12791500 255830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02739e+03 1.23756e+04 3.98631e+01 6.29424e+01 -9.11690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46621e+04 -1.51948e+04 -1.25520e+05 3.11390e+04 -9.43811e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 -5.62759e+01 1.96499e-04 DD step 12791999 load imb.: force 18.2% Step Time Lambda 12792000 255840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16914e+03 1.24656e+04 2.49279e+01 6.39007e+01 -9.10201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51328e+04 -1.52654e+04 -1.25695e+05 3.15021e+04 -9.41926e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 -5.19874e+01 1.99547e-04 DD step 12792499 load imb.: force 20.1% Step Time Lambda 12792500 255850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16539e+03 1.25628e+04 2.52867e+01 5.40956e+01 -9.09963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53133e+04 -1.54146e+04 -1.25917e+05 3.14689e+04 -9.44477e+04 Temperature Pressure (bar) Constr. rmsd 3.01016e+02 -5.75409e+01 1.97478e-04 DD step 12792999 load imb.: force 20.0% Step Time Lambda 12793000 255860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09959e+03 1.18716e+04 2.94724e+01 7.62974e+01 -9.19557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38770e+04 -1.51980e+04 -1.25954e+05 3.11374e+04 -9.48163e+04 Temperature Pressure (bar) Constr. rmsd 2.97844e+02 1.27072e+01 1.79349e-04 DD step 12793499 load imb.: force 18.1% Step Time Lambda 12793500 255870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27620e+03 1.23675e+04 4.90882e+01 5.89089e+01 -9.05645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55747e+04 -1.54797e+04 -1.25867e+05 3.12513e+04 -9.46158e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 -1.66595e+01 1.91082e-04 DD step 12793999 load imb.: force 17.0% Step Time Lambda 12794000 255880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99128e+03 1.24424e+04 3.42973e+01 5.01405e+01 -9.15955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46051e+04 -1.53795e+04 -1.26062e+05 3.08239e+04 -9.52381e+04 Temperature Pressure (bar) Constr. rmsd 2.94846e+02 3.16670e+01 1.96087e-04 DD step 12794499 load imb.: force 22.5% Step Time Lambda 12794500 255890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00690e+03 1.21769e+04 4.14594e+01 5.46400e+01 -9.08222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46622e+04 -1.52638e+04 -1.25468e+05 3.11748e+04 -9.42935e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 2.72531e+01 2.07778e-04 DD step 12794999 load imb.: force 22.5% Step Time Lambda 12795000 255900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05146e+03 1.23605e+04 5.68079e+01 6.62688e+01 -9.07486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45713e+04 -1.51710e+04 -1.24956e+05 3.16483e+04 -9.33075e+04 Temperature Pressure (bar) Constr. rmsd 3.02731e+02 1.97969e+01 2.00347e-04 DD step 12795499 load imb.: force 18.6% Step Time Lambda 12795500 255910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17007e+03 1.24152e+04 4.05877e+01 6.03922e+01 -9.10444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53413e+04 -1.54771e+04 -1.26177e+05 3.08714e+04 -9.53052e+04 Temperature Pressure (bar) Constr. rmsd 2.95300e+02 4.27234e+01 1.87250e-04 DD step 12795999 load imb.: force 20.6% Step Time Lambda 12796000 255920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99410e+03 1.22106e+04 3.75488e+01 6.87126e+01 -9.10683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49629e+04 -1.53115e+04 -1.26032e+05 3.14738e+04 -9.45579e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 4.14776e+01 1.99197e-04 DD step 12796499 load imb.: force 19.4% Step Time Lambda 12796500 255930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04304e+03 1.22452e+04 3.65674e+01 5.54066e+01 -9.18913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48189e+04 -1.51296e+04 -1.26460e+05 3.12486e+04 -9.52110e+04 Temperature Pressure (bar) Constr. rmsd 2.98908e+02 -2.35166e+00 1.97890e-04 DD step 12796999 load imb.: force 22.9% Step Time Lambda 12797000 255940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91079e+03 1.23034e+04 4.06305e+01 5.51557e+01 -9.08315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51360e+04 -1.52009e+04 -1.25858e+05 3.11060e+04 -9.47524e+04 Temperature Pressure (bar) Constr. rmsd 2.97544e+02 -5.30152e+01 1.87342e-04 DD step 12797499 load imb.: force 23.4% Step Time Lambda 12797500 255950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02592e+03 1.22562e+04 4.31501e+01 8.31595e+01 -9.12495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53682e+04 -1.52365e+04 -1.26446e+05 3.13541e+04 -9.50917e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 -4.16505e+01 1.84176e-04 DD step 12797999 load imb.: force 21.2% Step Time Lambda 12798000 255960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93760e+03 1.21500e+04 2.66697e+01 5.64708e+01 -9.10015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44700e+04 -1.50889e+04 -1.25390e+05 3.12804e+04 -9.41092e+04 Temperature Pressure (bar) Constr. rmsd 2.99213e+02 7.63019e+01 2.06652e-04 DD step 12798499 load imb.: force 19.8% Step Time Lambda 12798500 255970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02156e+03 1.22200e+04 3.17365e+01 4.43736e+01 -9.08039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48659e+04 -1.52107e+04 -1.25563e+05 3.11626e+04 -9.44003e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 1.82769e+01 1.91055e-04 DD step 12798999 load imb.: force 21.4% Step Time Lambda 12799000 255980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09544e+03 1.21876e+04 3.24126e+01 7.93020e+01 -9.12757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53535e+04 -1.53576e+04 -1.26592e+05 3.08568e+04 -9.57352e+04 Temperature Pressure (bar) Constr. rmsd 2.95160e+02 -1.63463e+01 1.94289e-04 DD step 12799499 load imb.: force 23.6% Step Time Lambda 12799500 255990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12105e+03 1.22560e+04 4.24661e+01 4.63397e+01 -9.11209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51267e+04 -1.53987e+04 -1.26180e+05 3.13167e+04 -9.48637e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 -3.61064e+00 2.00534e-04 DD step 12799999 load imb.: force 18.0% Step Time Lambda 12800000 256000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99080e+03 1.21208e+04 4.56026e+01 6.04505e+01 -9.08732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44724e+04 -1.51029e+04 -1.25231e+05 3.15636e+04 -9.36672e+04 Temperature Pressure (bar) Constr. rmsd 3.01922e+02 -1.65622e+01 1.95703e-04 DD step 12800499 load imb.: force 20.0% Step Time Lambda 12800500 256010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08159e+03 1.22865e+04 3.63897e+01 4.96239e+01 -9.11438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48622e+04 -1.53281e+04 -1.25880e+05 3.11669e+04 -9.47131e+04 Temperature Pressure (bar) Constr. rmsd 2.98127e+02 -5.94088e+01 2.05014e-04 DD step 12800999 load imb.: force 21.2% Step Time Lambda 12801000 256020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10561e+03 1.20329e+04 3.05818e+01 5.10059e+01 -9.13105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43437e+04 -1.51539e+04 -1.25588e+05 3.14925e+04 -9.40956e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 7.14107e+01 1.91154e-04 DD step 12801499 load imb.: force 21.2% Step Time Lambda 12801500 256030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05737e+03 1.23451e+04 2.87321e+01 5.64985e+01 -9.09117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45971e+04 -1.52526e+04 -1.25274e+05 3.14716e+04 -9.38022e+04 Temperature Pressure (bar) Constr. rmsd 3.01041e+02 1.85852e+01 2.04071e-04 DD step 12801999 load imb.: force 22.3% Step Time Lambda 12802000 256040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98980e+03 1.21353e+04 3.07922e+01 3.95213e+01 -9.06547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52758e+04 -1.51364e+04 -1.25872e+05 3.17560e+04 -9.41156e+04 Temperature Pressure (bar) Constr. rmsd 3.03761e+02 6.95936e+01 1.92642e-04 DD step 12802499 load imb.: force 17.5% Step Time Lambda 12802500 256050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95614e+03 1.19456e+04 2.04575e+01 6.61932e+01 -9.05296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51234e+04 -1.50863e+04 -1.25751e+05 3.11356e+04 -9.46154e+04 Temperature Pressure (bar) Constr. rmsd 2.97827e+02 1.00310e+02 2.01600e-04 DD step 12802999 load imb.: force 18.7% Step Time Lambda 12803000 256060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05187e+03 1.23721e+04 3.25928e+01 5.08992e+01 -9.06539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50301e+04 -1.52308e+04 -1.25407e+05 3.11031e+04 -9.43042e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 3.33877e+01 1.94183e-04 DD step 12803499 load imb.: force 18.6% Step Time Lambda 12803500 256070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09134e+03 1.24430e+04 3.81370e+01 9.28699e+01 -9.14079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51432e+04 -1.52234e+04 -1.26109e+05 3.16011e+04 -9.45080e+04 Temperature Pressure (bar) Constr. rmsd 3.02280e+02 2.05541e+01 1.95230e-04 DD step 12803999 load imb.: force 19.0% Step Time Lambda 12804000 256080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11261e+03 1.22110e+04 1.95994e+01 6.26213e+01 -9.11929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54858e+04 -1.52382e+04 -1.26511e+05 3.13174e+04 -9.51936e+04 Temperature Pressure (bar) Constr. rmsd 2.99566e+02 4.49195e+01 1.88107e-04 DD step 12804499 load imb.: force 24.9% Step Time Lambda 12804500 256090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07288e+03 1.22604e+04 4.27806e+01 7.26428e+01 -9.10063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43730e+04 -1.52352e+04 -1.25166e+05 3.16320e+04 -9.35338e+04 Temperature Pressure (bar) Constr. rmsd 3.02576e+02 2.15029e+01 2.02009e-04 DD step 12804999 load imb.: force 16.9% Step Time Lambda 12805000 256100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08290e+03 1.21094e+04 3.73017e+01 8.19858e+01 -9.04199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50280e+04 -1.51626e+04 -1.25299e+05 3.15291e+04 -9.37698e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 8.21391e+01 1.93239e-04 DD step 12805499 load imb.: force 18.6% Step Time Lambda 12805500 256110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05295e+03 1.22907e+04 3.87780e+01 6.36483e+01 -9.12419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50083e+04 -1.51328e+04 -1.25937e+05 3.16507e+04 -9.42862e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 1.52799e+02 2.13021e-04 DD step 12805999 load imb.: force 18.3% Step Time Lambda 12806000 256120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99409e+03 1.22880e+04 3.01413e+01 5.43881e+01 -9.11595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48941e+04 -1.52617e+04 -1.25949e+05 3.11433e+04 -9.48054e+04 Temperature Pressure (bar) Constr. rmsd 2.97900e+02 -1.36159e+02 1.96709e-04 DD step 12806499 load imb.: force 21.4% Step Time Lambda 12806500 256130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98105e+03 1.21453e+04 3.70162e+01 6.96248e+01 -9.04580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46942e+04 -1.52073e+04 -1.25127e+05 3.12417e+04 -9.38848e+04 Temperature Pressure (bar) Constr. rmsd 2.98842e+02 -4.75249e+01 1.95643e-04 DD step 12806999 load imb.: force 18.6% Step Time Lambda 12807000 256140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18117e+03 1.23069e+04 3.15088e+01 7.41791e+01 -9.09613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48759e+04 -1.52812e+04 -1.25525e+05 3.08851e+04 -9.46397e+04 Temperature Pressure (bar) Constr. rmsd 2.95431e+02 5.77741e+00 1.97452e-04 DD step 12807499 load imb.: force 17.3% Step Time Lambda 12807500 256150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93891e+03 1.23897e+04 4.14393e+01 6.55965e+01 -9.14873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53784e+04 -1.53323e+04 -1.26762e+05 3.13868e+04 -9.53756e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 -6.10948e+01 1.97980e-04 DD step 12807999 load imb.: force 18.8% Step Time Lambda 12808000 256160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15227e+03 1.21065e+04 2.83461e+01 5.58825e+01 -9.05927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53955e+04 -1.53883e+04 -1.26033e+05 3.18828e+04 -9.41506e+04 Temperature Pressure (bar) Constr. rmsd 3.04975e+02 3.00342e+01 1.93638e-04 DD step 12808499 load imb.: force 21.2% Step Time Lambda 12808500 256170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07955e+03 1.21829e+04 3.91174e+01 6.95905e+01 -9.17515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43288e+04 -1.52784e+04 -1.25987e+05 3.15345e+04 -9.44530e+04 Temperature Pressure (bar) Constr. rmsd 3.01643e+02 -6.32249e+01 2.05560e-04 DD step 12808999 load imb.: force 19.3% Step Time Lambda 12809000 256180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17962e+03 1.21766e+04 3.35753e+01 5.71146e+01 -9.09942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56146e+04 -1.52844e+04 -1.26446e+05 3.15763e+04 -9.48701e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 4.63486e+00 1.91046e-04 DD step 12809499 load imb.: force 19.3% Step Time Lambda 12809500 256190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98813e+03 1.21601e+04 2.11101e+01 4.02121e+01 -9.10552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50022e+04 -1.52286e+04 -1.26076e+05 3.17149e+04 -9.43616e+04 Temperature Pressure (bar) Constr. rmsd 3.03369e+02 -1.56664e+01 1.94072e-04 DD step 12809999 load imb.: force 19.1% Step Time Lambda 12810000 256200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23953e+03 1.21172e+04 2.86163e+01 7.37169e+01 -9.11551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48171e+04 -1.54161e+04 -1.25929e+05 3.16257e+04 -9.43036e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 -2.84443e+01 1.97603e-04 DD step 12810499 load imb.: force 19.7% Step Time Lambda 12810500 256210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11219e+03 1.20354e+04 4.88870e+01 7.05685e+01 -9.16387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47124e+04 -1.52084e+04 -1.26293e+05 3.16064e+04 -9.46861e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 5.44460e+01 1.99500e-04 DD step 12810999 load imb.: force 20.1% Step Time Lambda 12811000 256220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93480e+03 1.21513e+04 2.14559e+01 6.88885e+01 -9.10176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48267e+04 -1.53649e+04 -1.26033e+05 3.13996e+04 -9.46332e+04 Temperature Pressure (bar) Constr. rmsd 3.00352e+02 -2.14320e+01 2.07671e-04 DD step 12811499 load imb.: force 20.2% Step Time Lambda 12811500 256230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12075e+03 1.22271e+04 2.17762e+01 4.60069e+01 -9.16666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51017e+04 -1.53080e+04 -1.26661e+05 3.14916e+04 -9.51691e+04 Temperature Pressure (bar) Constr. rmsd 3.01232e+02 -3.23365e+01 1.89155e-04 DD step 12811999 load imb.: force 17.1% Step Time Lambda 12812000 256240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10082e+03 1.21315e+04 4.29868e+01 3.74487e+01 -9.11090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51471e+04 -1.52592e+04 -1.26203e+05 3.10247e+04 -9.51779e+04 Temperature Pressure (bar) Constr. rmsd 2.96767e+02 1.15413e+01 1.99381e-04 DD step 12812499 load imb.: force 20.6% Step Time Lambda 12812500 256250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03327e+03 1.20596e+04 2.63179e+01 5.36479e+01 -9.18262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47687e+04 -1.52903e+04 -1.26712e+05 3.13487e+04 -9.53637e+04 Temperature Pressure (bar) Constr. rmsd 2.99866e+02 -1.12234e+02 1.96664e-04 DD step 12812999 load imb.: force 21.7% Step Time Lambda 12813000 256260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21058e+03 1.22050e+04 1.32343e+01 5.59473e+01 -9.10341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50504e+04 -1.51942e+04 -1.25794e+05 3.13598e+04 -9.44341e+04 Temperature Pressure (bar) Constr. rmsd 2.99971e+02 6.16713e+01 1.86136e-04 DD step 12813499 load imb.: force 19.4% Step Time Lambda 12813500 256270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94934e+03 1.19258e+04 2.79035e+01 4.39002e+01 -9.11755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42304e+04 -1.50464e+04 -1.25505e+05 3.12214e+04 -9.42839e+04 Temperature Pressure (bar) Constr. rmsd 2.98648e+02 -4.10986e+01 2.05965e-04 DD step 12813999 load imb.: force 18.1% Step Time Lambda 12814000 256280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09264e+03 1.22607e+04 3.00480e+01 6.85602e+01 -9.11661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49867e+04 -1.53288e+04 -1.26030e+05 3.17546e+04 -9.42751e+04 Temperature Pressure (bar) Constr. rmsd 3.03748e+02 -9.66517e+01 1.92599e-04 DD step 12814499 load imb.: force 20.1% Step Time Lambda 12814500 256290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13726e+03 1.23406e+04 3.18196e+01 6.97299e+01 -9.11843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50580e+04 -1.53429e+04 -1.26006e+05 3.15128e+04 -9.44930e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 4.76156e+01 2.03978e-04 DD step 12814999 load imb.: force 20.3% Step Time Lambda 12815000 256300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25561e+03 1.22645e+04 2.85322e+01 6.19181e+01 -9.03028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49939e+04 -1.53217e+04 -1.25008e+05 3.09123e+04 -9.40957e+04 Temperature Pressure (bar) Constr. rmsd 2.95691e+02 6.71357e+01 1.88834e-04 DD step 12815499 load imb.: force 19.0% Step Time Lambda 12815500 256310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99155e+03 1.21190e+04 4.69013e+01 7.73766e+01 -9.05388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47907e+04 -1.51603e+04 -1.25255e+05 3.15302e+04 -9.37247e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 5.73008e+01 1.96691e-04 DD step 12815999 load imb.: force 21.5% Step Time Lambda 12816000 256320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97459e+03 1.22227e+04 2.20896e+01 6.10792e+01 -9.08086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52371e+04 -1.52879e+04 -1.26053e+05 3.11839e+04 -9.48693e+04 Temperature Pressure (bar) Constr. rmsd 2.98289e+02 -8.38064e+01 1.97902e-04 DD step 12816499 load imb.: force 16.5% Step Time Lambda 12816500 256330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86199e+03 1.23720e+04 3.10589e+01 6.69904e+01 -9.17307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49716e+04 -1.52104e+04 -1.26581e+05 3.11978e+04 -9.53829e+04 Temperature Pressure (bar) Constr. rmsd 2.98422e+02 -5.96420e+01 2.02670e-04 DD step 12816999 load imb.: force 17.4% Step Time Lambda 12817000 256340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00218e+03 1.20054e+04 4.02561e+01 7.26547e+01 -9.12933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48702e+04 -1.52018e+04 -1.26245e+05 3.14875e+04 -9.47573e+04 Temperature Pressure (bar) Constr. rmsd 3.01193e+02 2.39833e+01 1.98995e-04 DD step 12817499 load imb.: force 22.9% Step Time Lambda 12817500 256350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90887e+03 1.22167e+04 2.78710e+01 7.52177e+01 -9.11549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50433e+04 -1.52645e+04 -1.26234e+05 3.14402e+04 -9.47938e+04 Temperature Pressure (bar) Constr. rmsd 3.00741e+02 4.48816e+01 1.95028e-04 DD step 12817999 load imb.: force 22.7% Step Time Lambda 12818000 256360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20289e+03 1.18739e+04 2.18806e+01 5.84595e+01 -9.16603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40273e+04 -1.50404e+04 -1.25571e+05 3.12321e+04 -9.43388e+04 Temperature Pressure (bar) Constr. rmsd 2.98750e+02 -2.32655e+01 1.92474e-04 DD step 12818499 load imb.: force 21.1% Step Time Lambda 12818500 256370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00486e+03 1.23899e+04 3.00500e+01 6.72899e+01 -9.04559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53026e+04 -1.52479e+04 -1.25514e+05 3.11597e+04 -9.43547e+04 Temperature Pressure (bar) Constr. rmsd 2.98058e+02 2.61681e+01 1.86396e-04 DD step 12818999 load imb.: force 17.8% Step Time Lambda 12819000 256380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96888e+03 1.21246e+04 3.11345e+01 7.73014e+01 -9.10297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50800e+04 -1.51334e+04 -1.26041e+05 3.14973e+04 -9.45438e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 -2.08612e-01 1.93280e-04 DD step 12819499 load imb.: force 20.8% Step Time Lambda 12819500 256390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19267e+03 1.21726e+04 3.69742e+01 5.17589e+01 -9.15580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49180e+04 -1.52818e+04 -1.26304e+05 3.15606e+04 -9.47432e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 4.62424e+01 1.83900e-04 DD step 12819999 load imb.: force 19.5% Step Time Lambda 12820000 256400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10418e+03 1.20252e+04 2.55166e+01 5.82102e+01 -9.14274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42191e+04 -1.51890e+04 -1.25622e+05 3.12202e+04 -9.44022e+04 Temperature Pressure (bar) Constr. rmsd 2.98636e+02 -4.53257e+01 2.04470e-04 DD step 12820499 load imb.: force 17.8% Step Time Lambda 12820500 256410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11098e+03 1.23133e+04 2.02147e+01 6.15612e+01 -9.11781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52779e+04 -1.53462e+04 -1.26296e+05 3.10483e+04 -9.52478e+04 Temperature Pressure (bar) Constr. rmsd 2.96992e+02 -3.35024e+01 1.87732e-04 DD step 12820999 load imb.: force 21.1% Step Time Lambda 12821000 256420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04929e+03 1.24605e+04 2.90572e+01 5.42333e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55379e+04 -1.53418e+04 -1.26520e+05 3.18812e+04 -9.46392e+04 Temperature Pressure (bar) Constr. rmsd 3.04959e+02 5.09446e+01 2.08372e-04 DD step 12821499 load imb.: force 20.7% Step Time Lambda 12821500 256430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06865e+03 1.21624e+04 2.58067e+01 5.58594e+01 -9.14624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48702e+04 -1.52666e+04 -1.26286e+05 3.16824e+04 -9.46039e+04 Temperature Pressure (bar) Constr. rmsd 3.03058e+02 8.18046e+01 1.96226e-04 DD step 12821999 load imb.: force 23.2% Step Time Lambda 12822000 256440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05121e+03 1.21895e+04 2.03932e+01 7.64775e+01 -9.13953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51754e+04 -1.53041e+04 -1.26537e+05 3.16043e+04 -9.49329e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 3.58582e+01 1.91384e-04 DD step 12822499 load imb.: force 24.7% Step Time Lambda 12822500 256450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05724e+03 1.23687e+04 2.39369e+01 4.27293e+01 -9.14238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50924e+04 -1.52718e+04 -1.26295e+05 3.13260e+04 -9.49694e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 7.73218e+01 1.94126e-04 DD step 12822999 load imb.: force 18.7% Step Time Lambda 12823000 256460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16261e+03 1.22380e+04 2.04606e+01 4.67287e+01 -9.15655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49475e+04 -1.53813e+04 -1.26427e+05 3.13612e+04 -9.50653e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 -7.02336e+01 1.91045e-04 DD step 12823499 load imb.: force 17.9% Step Time Lambda 12823500 256470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99767e+03 1.22622e+04 2.09175e+01 6.39180e+01 -9.12957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50712e+04 -1.53948e+04 -1.26417e+05 3.12387e+04 -9.51782e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 -3.66094e+01 1.95974e-04 DD step 12823999 load imb.: force 18.9% Step Time Lambda 12824000 256480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08907e+03 1.20760e+04 2.95762e+01 6.42584e+01 -9.17186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42573e+04 -1.51984e+04 -1.25915e+05 3.17290e+04 -9.41865e+04 Temperature Pressure (bar) Constr. rmsd 3.03503e+02 2.69250e+01 1.95564e-04 DD step 12824499 load imb.: force 25.5% Step Time Lambda 12824500 256490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03156e+03 1.22414e+04 2.54190e+01 7.80666e+01 -9.18078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54449e+04 -1.53854e+04 -1.27262e+05 3.11203e+04 -9.61413e+04 Temperature Pressure (bar) Constr. rmsd 2.97681e+02 -5.10785e+01 1.95786e-04 DD step 12824999 load imb.: force 21.0% Step Time Lambda 12825000 256500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28119e+03 1.23943e+04 5.03071e+01 8.81921e+01 -9.10982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49770e+04 -1.54204e+04 -1.25682e+05 3.13781e+04 -9.43035e+04 Temperature Pressure (bar) Constr. rmsd 3.00147e+02 -3.14974e+01 1.89011e-04 DD step 12825499 load imb.: force 21.9% Step Time Lambda 12825500 256510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00522e+03 1.24662e+04 3.19257e+01 3.97695e+01 -9.09435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57373e+04 -1.54505e+04 -1.26588e+05 3.16193e+04 -9.49689e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 -5.32475e+01 2.12161e-04 DD step 12825999 load imb.: force 20.5% Step Time Lambda 12826000 256520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07266e+03 1.22690e+04 4.37062e+01 5.94199e+01 -9.08599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52598e+04 -1.52462e+04 -1.25921e+05 3.12966e+04 -9.46245e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 -9.53536e+01 1.95898e-04 DD step 12826499 load imb.: force 19.4% Step Time Lambda 12826500 256530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03685e+03 1.21539e+04 2.73947e+01 6.09829e+01 -9.08318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49366e+04 -1.53976e+04 -1.25887e+05 3.18490e+04 -9.40379e+04 Temperature Pressure (bar) Constr. rmsd 3.04651e+02 1.13379e+01 1.94075e-04 DD step 12826999 load imb.: force 17.0% Step Time Lambda 12827000 256540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94113e+03 1.21890e+04 6.70345e+01 5.99057e+01 -9.12217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48628e+04 -1.53402e+04 -1.26168e+05 3.14456e+04 -9.47219e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 -1.73766e+01 1.91132e-04 DD step 12827499 load imb.: force 18.8% Step Time Lambda 12827500 256550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91243e+03 1.20817e+04 5.18819e+01 7.79403e+01 -9.12698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54808e+04 -1.53038e+04 -1.26930e+05 3.11620e+04 -9.57684e+04 Temperature Pressure (bar) Constr. rmsd 2.98080e+02 5.34681e+01 2.05999e-04 DD step 12827999 load imb.: force 23.1% Step Time Lambda 12828000 256560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87581e+03 1.22117e+04 3.93990e+01 8.03169e+01 -9.13089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51687e+04 -1.53314e+04 -1.26602e+05 3.14558e+04 -9.51460e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 2.18078e+01 2.02749e-04 DD step 12828499 load imb.: force 18.5% Step Time Lambda 12828500 256570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11317e+03 1.21279e+04 3.28954e+01 6.90768e+01 -9.13469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47070e+04 -1.52835e+04 -1.25994e+05 3.15149e+04 -9.44794e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 -2.68337e+01 1.99308e-04 DD step 12828999 load imb.: force 19.6% Step Time Lambda 12829000 256580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00351e+03 1.20770e+04 2.80752e+01 6.74552e+01 -9.12271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46565e+04 -1.52307e+04 -1.25938e+05 3.11927e+04 -9.47454e+04 Temperature Pressure (bar) Constr. rmsd 2.98373e+02 -7.76375e+00 1.94406e-04 DD step 12829499 load imb.: force 19.8% Step Time Lambda 12829500 256590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18854e+03 1.22912e+04 3.96248e+01 5.74377e+01 -9.11564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55585e+04 -1.53195e+04 -1.26458e+05 3.13491e+04 -9.51084e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 -2.92233e+01 1.96259e-04 DD step 12829999 load imb.: force 22.3% Step Time Lambda 12830000 256600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19300e+03 1.22553e+04 2.18030e+01 7.36831e+01 -9.14086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50530e+04 -1.51610e+04 -1.26079e+05 3.17127e+04 -9.43661e+04 Temperature Pressure (bar) Constr. rmsd 3.03347e+02 1.79215e-01 2.00755e-04 DD step 12830499 load imb.: force 22.3% Step Time Lambda 12830500 256610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13432e+03 1.21875e+04 2.63103e+01 7.14430e+01 -9.12450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48473e+04 -1.53785e+04 -1.26051e+05 3.16261e+04 -9.44251e+04 Temperature Pressure (bar) Constr. rmsd 3.02519e+02 -9.36209e+00 1.99122e-04 DD step 12830999 load imb.: force 20.5% Step Time Lambda 12831000 256620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13362e+03 1.21425e+04 3.52038e+01 6.75098e+01 -9.10993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45959e+04 -1.53532e+04 -1.25670e+05 3.10556e+04 -9.46140e+04 Temperature Pressure (bar) Constr. rmsd 2.97062e+02 3.34074e+00 2.07859e-04 DD step 12831499 load imb.: force 22.0% Step Time Lambda 12831500 256630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96733e+03 1.22713e+04 2.29048e+01 6.98267e+01 -9.10228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51021e+04 -1.52012e+04 -1.25995e+05 3.14219e+04 -9.45728e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 -2.73725e+01 1.90128e-04 DD step 12831999 load imb.: force 19.3% Step Time Lambda 12832000 256640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24009e+03 1.21250e+04 2.40207e+01 5.76259e+01 -9.16651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44697e+04 -1.52661e+04 -1.25954e+05 3.16045e+04 -9.43498e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 6.10121e+00 1.94044e-04 DD step 12832499 load imb.: force 20.2% Step Time Lambda 12832500 256650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77430e+03 1.21140e+04 1.16618e+01 6.52505e+01 -9.06115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47694e+04 -1.52602e+04 -1.25676e+05 3.12575e+04 -9.44185e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 1.97491e+01 1.91197e-04 DD step 12832999 load imb.: force 19.5% Step Time Lambda 12833000 256660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13065e+03 1.22374e+04 1.78029e+01 2.80087e+01 -9.09180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56366e+04 -1.54268e+04 -1.26568e+05 3.15934e+04 -9.49742e+04 Temperature Pressure (bar) Constr. rmsd 3.02206e+02 1.44901e+02 2.09083e-04 DD step 12833499 load imb.: force 21.1% Step Time Lambda 12833500 256670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10858e+03 1.22133e+04 2.47866e+01 6.13287e+01 -9.13004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52787e+04 -1.52447e+04 -1.26416e+05 3.13293e+04 -9.50865e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 5.65369e+01 1.87262e-04 DD step 12833999 load imb.: force 17.7% Step Time Lambda 12834000 256680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11058e+03 1.23492e+04 2.92694e+01 6.01856e+01 -9.14183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50467e+04 -1.51997e+04 -1.26116e+05 3.09780e+04 -9.51375e+04 Temperature Pressure (bar) Constr. rmsd 2.96320e+02 -2.57268e+01 1.87755e-04 DD step 12834499 load imb.: force 20.8% Step Time Lambda 12834500 256690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12902e+03 1.23115e+04 5.37235e+01 4.46781e+01 -9.16902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50248e+04 -1.53541e+04 -1.26530e+05 3.18257e+04 -9.47045e+04 Temperature Pressure (bar) Constr. rmsd 3.04429e+02 3.43472e+01 1.98478e-04 DD step 12834999 load imb.: force 18.9% Step Time Lambda 12835000 256700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15392e+03 1.26644e+04 3.51017e+01 5.13705e+01 -9.14590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52029e+04 -1.53522e+04 -1.26109e+05 3.16982e+04 -9.44111e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 -4.73255e+01 1.96576e-04 DD step 12835499 load imb.: force 18.9% Step Time Lambda 12835500 256710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06442e+03 1.23863e+04 3.55379e+01 6.46566e+01 -9.12887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45029e+04 -1.51644e+04 -1.25405e+05 3.13062e+04 -9.40989e+04 Temperature Pressure (bar) Constr. rmsd 2.99459e+02 -7.51871e+01 2.01569e-04 DD step 12835999 load imb.: force 19.7% Step Time Lambda 12836000 256720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11999e+03 1.20785e+04 1.93295e+01 5.20444e+01 -9.13381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50619e+04 -1.52657e+04 -1.26396e+05 3.18311e+04 -9.45646e+04 Temperature Pressure (bar) Constr. rmsd 3.04480e+02 4.11693e+01 1.92403e-04 DD step 12836499 load imb.: force 20.6% Step Time Lambda 12836500 256730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99566e+03 1.23617e+04 4.38859e+01 5.17484e+01 -9.13498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55107e+04 -1.54179e+04 -1.26825e+05 3.18401e+04 -9.49854e+04 Temperature Pressure (bar) Constr. rmsd 3.04566e+02 -3.67437e+01 1.92859e-04 DD step 12836999 load imb.: force 17.1% Step Time Lambda 12837000 256740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94847e+03 1.23140e+04 4.28742e+01 6.61260e+01 -9.12286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56277e+04 -1.53188e+04 -1.26804e+05 3.15892e+04 -9.52144e+04 Temperature Pressure (bar) Constr. rmsd 3.02166e+02 9.89947e+01 1.95313e-04 DD step 12837499 load imb.: force 21.9% Step Time Lambda 12837500 256750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05450e+03 1.21747e+04 2.62318e+01 6.58085e+01 -9.09168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47598e+04 -1.52468e+04 -1.25602e+05 3.16240e+04 -9.39781e+04 Temperature Pressure (bar) Constr. rmsd 3.02499e+02 -5.49606e+01 1.96180e-04 DD step 12837999 load imb.: force 20.7% Step Time Lambda 12838000 256760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95189e+03 1.19702e+04 3.66447e+01 6.06045e+01 -9.11234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50164e+04 -1.51881e+04 -1.26309e+05 3.16143e+04 -9.46943e+04 Temperature Pressure (bar) Constr. rmsd 3.02407e+02 -1.99073e+01 1.98927e-04 DD step 12838499 load imb.: force 22.7% Step Time Lambda 12838500 256770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00182e+03 1.21316e+04 4.33982e+01 4.48110e+01 -9.11636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50165e+04 -1.51665e+04 -1.26125e+05 3.11332e+04 -9.49917e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 5.44173e+01 2.03662e-04 DD step 12838999 load imb.: force 21.5% Step Time Lambda 12839000 256780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21165e+03 1.22551e+04 3.78823e+01 6.35818e+01 -9.16371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51978e+04 -1.53323e+04 -1.26599e+05 3.13409e+04 -9.52581e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 -8.03007e+01 1.97068e-04 DD step 12839499 load imb.: force 16.8% Step Time Lambda 12839500 256790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10665e+03 1.19556e+04 2.97697e+01 5.71832e+01 -9.11038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44120e+04 -1.51742e+04 -1.25541e+05 3.12387e+04 -9.43021e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 -1.63869e+01 1.90480e-04 DD step 12839999 load imb.: force 18.6% Step Time Lambda 12840000 256800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90032e+03 1.21510e+04 2.19621e+01 8.44735e+01 -9.09889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41742e+04 -1.50941e+04 -1.25099e+05 3.10648e+04 -9.40347e+04 Temperature Pressure (bar) Constr. rmsd 2.97150e+02 1.64373e+01 1.97100e-04 DD step 12840499 load imb.: force 22.1% Step Time Lambda 12840500 256810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00153e+03 1.22668e+04 3.82843e+01 7.82063e+01 -9.13658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45253e+04 -1.51294e+04 -1.25636e+05 3.11836e+04 -9.44521e+04 Temperature Pressure (bar) Constr. rmsd 2.98287e+02 -9.25661e+01 2.01423e-04 DD step 12840999 load imb.: force 22.1% Step Time Lambda 12841000 256820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95848e+03 1.21539e+04 2.87144e+01 8.31708e+01 -9.14774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43927e+04 -1.52653e+04 -1.25911e+05 3.08809e+04 -9.50302e+04 Temperature Pressure (bar) Constr. rmsd 2.95391e+02 -5.37965e+01 1.93444e-04 DD step 12841499 load imb.: force 19.4% Step Time Lambda 12841500 256830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00464e+03 1.21843e+04 3.00060e+01 7.48723e+01 -9.12963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45080e+04 -1.52082e+04 -1.25719e+05 3.09356e+04 -9.47830e+04 Temperature Pressure (bar) Constr. rmsd 2.95914e+02 6.20603e+01 1.84560e-04 DD step 12841999 load imb.: force 18.5% Step Time Lambda 12842000 256840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94866e+03 1.22849e+04 1.74278e+01 5.95957e+01 -9.09559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46629e+04 -1.51700e+04 -1.25478e+05 3.15614e+04 -9.39168e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 -3.00998e+00 1.97320e-04 DD step 12842499 load imb.: force 22.4% Step Time Lambda 12842500 256850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95466e+03 1.21096e+04 3.18381e+01 5.69692e+01 -9.15933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50458e+04 -1.52118e+04 -1.26698e+05 3.12377e+04 -9.54601e+04 Temperature Pressure (bar) Constr. rmsd 2.98804e+02 5.48038e+01 1.90038e-04 DD step 12842999 load imb.: force 23.1% Step Time Lambda 12843000 256860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00788e+03 1.22986e+04 3.18483e+01 6.41006e+01 -9.06189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49987e+04 -1.52352e+04 -1.25450e+05 3.12790e+04 -9.41714e+04 Temperature Pressure (bar) Constr. rmsd 2.99199e+02 8.19583e+01 2.00749e-04 DD step 12843499 load imb.: force 18.3% Step Time Lambda 12843500 256870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06763e+03 1.23112e+04 2.56597e+01 5.57415e+01 -9.09061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49105e+04 -1.53259e+04 -1.25682e+05 3.19077e+04 -9.37744e+04 Temperature Pressure (bar) Constr. rmsd 3.05213e+02 -6.92972e+00 2.03755e-04 DD step 12843999 load imb.: force 18.1% Step Time Lambda 12844000 256880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02069e+03 1.24345e+04 3.22864e+01 6.98463e+01 -9.08893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51218e+04 -1.53457e+04 -1.25799e+05 3.09125e+04 -9.48870e+04 Temperature Pressure (bar) Constr. rmsd 2.95693e+02 4.88709e+01 1.90037e-04 DD step 12844499 load imb.: force 19.3% Step Time Lambda 12844500 256890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13588e+03 1.20966e+04 4.18399e+01 5.56703e+01 -9.10439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49493e+04 -1.52768e+04 -1.25940e+05 3.10916e+04 -9.48483e+04 Temperature Pressure (bar) Constr. rmsd 2.97407e+02 -4.63161e+01 1.98932e-04 DD step 12844999 load imb.: force 18.9% Step Time Lambda 12845000 256900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23711e+03 1.21732e+04 3.23098e+01 6.83289e+01 -9.12621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46126e+04 -1.53991e+04 -1.25763e+05 3.11520e+04 -9.46108e+04 Temperature Pressure (bar) Constr. rmsd 2.97984e+02 1.75945e+00 1.98568e-04 DD step 12845499 load imb.: force 17.9% Step Time Lambda 12845500 256910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98723e+03 1.22673e+04 2.64790e+01 5.21234e+01 -9.12580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43779e+04 -1.51513e+04 -1.25454e+05 3.15085e+04 -9.39456e+04 Temperature Pressure (bar) Constr. rmsd 3.01394e+02 1.65755e+01 2.08621e-04 DD step 12845999 load imb.: force 23.4% Step Time Lambda 12846000 256920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03196e+03 1.21673e+04 2.49237e+01 7.99988e+01 -9.10851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49817e+04 -1.51487e+04 -1.25911e+05 3.09141e+04 -9.49971e+04 Temperature Pressure (bar) Constr. rmsd 2.95709e+02 -4.18848e+01 1.95035e-04 DD step 12846499 load imb.: force 21.7% Step Time Lambda 12846500 256930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05599e+03 1.20827e+04 2.98344e+01 5.91818e+01 -9.09246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52746e+04 -1.52046e+04 -1.26176e+05 3.14249e+04 -9.47511e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 1.31787e+01 2.01734e-04 DD step 12846999 load imb.: force 19.4% Step Time Lambda 12847000 256940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88027e+03 1.22165e+04 3.83259e+01 6.93526e+01 -9.08897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47542e+04 -1.50781e+04 -1.25518e+05 3.12528e+04 -9.42648e+04 Temperature Pressure (bar) Constr. rmsd 2.98948e+02 6.12059e+00 1.84990e-04 DD step 12847499 load imb.: force 22.6% Step Time Lambda 12847500 256950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15088e+03 1.22498e+04 2.98482e+01 6.57152e+01 -9.13064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51437e+04 -1.52836e+04 -1.26237e+05 3.17605e+04 -9.44770e+04 Temperature Pressure (bar) Constr. rmsd 3.03805e+02 8.36833e+00 2.03757e-04 DD step 12847999 load imb.: force 21.4% Step Time Lambda 12848000 256960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09175e+03 1.26061e+04 3.32704e+01 5.80475e+01 -9.19807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54544e+04 -1.53520e+04 -1.26998e+05 3.19264e+04 -9.50715e+04 Temperature Pressure (bar) Constr. rmsd 3.05392e+02 -2.83350e+01 2.04006e-04 DD step 12848499 load imb.: force 19.2% Step Time Lambda 12848500 256970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03714e+03 1.22806e+04 1.56759e+01 6.92030e+01 -9.13513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47656e+04 -1.51807e+04 -1.25895e+05 3.13639e+04 -9.45311e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 6.97583e+00 1.89409e-04 DD step 12848999 load imb.: force 18.5% Step Time Lambda 12849000 256980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35377e+03 1.24386e+04 2.68120e+01 4.69306e+01 -9.07184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53800e+04 -1.54211e+04 -1.25653e+05 3.11420e+04 -9.45114e+04 Temperature Pressure (bar) Constr. rmsd 2.97888e+02 7.75192e+01 2.06302e-04 DD step 12849499 load imb.: force 22.3% Step Time Lambda 12849500 256990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20045e+03 1.22832e+04 3.02282e+01 6.33844e+01 -9.14851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50326e+04 -1.52680e+04 -1.26208e+05 3.13387e+04 -9.48696e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 -6.16138e+01 1.95357e-04 DD step 12849999 load imb.: force 19.5% Step Time Lambda 12850000 257000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02861e+03 1.23160e+04 3.04351e+01 4.12353e+01 -9.15489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48746e+04 -1.51633e+04 -1.26171e+05 3.18192e+04 -9.43514e+04 Temperature Pressure (bar) Constr. rmsd 3.04366e+02 -3.87029e+01 2.10155e-04 DD step 12850499 load imb.: force 20.9% Step Time Lambda 12850500 257010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90862e+03 1.24051e+04 2.81968e+01 6.75085e+01 -9.11227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48308e+04 -1.52009e+04 -1.25745e+05 3.13452e+04 -9.43998e+04 Temperature Pressure (bar) Constr. rmsd 2.99833e+02 -8.10619e+01 2.10337e-04 DD step 12850999 load imb.: force 20.9% Step Time Lambda 12851000 257020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10980e+03 1.23621e+04 2.80793e+01 3.50127e+01 -9.17035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45702e+04 -1.53044e+04 -1.26043e+05 3.17070e+04 -9.43361e+04 Temperature Pressure (bar) Constr. rmsd 3.03293e+02 -8.34092e+01 2.01553e-04 DD step 12851499 load imb.: force 20.4% Step Time Lambda 12851500 257030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97155e+03 1.22995e+04 2.65746e+01 5.69927e+01 -9.08212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51672e+04 -1.53058e+04 -1.25940e+05 3.14693e+04 -9.44702e+04 Temperature Pressure (bar) Constr. rmsd 3.01019e+02 1.52165e+01 2.03516e-04 DD step 12851999 load imb.: force 19.8% Step Time Lambda 12852000 257040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97463e+03 1.24659e+04 2.93723e+01 7.46828e+01 -9.09531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52590e+04 -1.53404e+04 -1.26008e+05 3.11892e+04 -9.48188e+04 Temperature Pressure (bar) Constr. rmsd 2.98340e+02 -6.45819e+01 2.01726e-04 DD step 12852499 load imb.: force 19.3% Step Time Lambda 12852500 257050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97171e+03 1.22155e+04 2.50678e+01 6.56349e+01 -9.09617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49363e+04 -1.52954e+04 -1.25916e+05 3.16868e+04 -9.42287e+04 Temperature Pressure (bar) Constr. rmsd 3.03099e+02 2.08113e+01 1.88114e-04 DD step 12852999 load imb.: force 20.3% Step Time Lambda 12853000 257060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17840e+03 1.21460e+04 3.67599e+01 7.83600e+01 -9.08216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44626e+04 -1.52224e+04 -1.25067e+05 3.09891e+04 -9.40780e+04 Temperature Pressure (bar) Constr. rmsd 2.96426e+02 -4.96784e+01 1.97100e-04 DD step 12853499 load imb.: force 21.1% Step Time Lambda 12853500 257070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98362e+03 1.19983e+04 3.15525e+01 7.54917e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44288e+04 -1.50902e+04 -1.25487e+05 3.09447e+04 -9.45427e+04 Temperature Pressure (bar) Constr. rmsd 2.96002e+02 -8.35553e+01 1.80767e-04 DD step 12853999 load imb.: force 22.2% Step Time Lambda 12854000 257080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17448e+03 1.22198e+04 4.76633e+01 7.09945e+01 -9.10949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50633e+04 -1.52989e+04 -1.25944e+05 3.15691e+04 -9.43751e+04 Temperature Pressure (bar) Constr. rmsd 3.01974e+02 -1.08725e+01 2.04212e-04 DD step 12854499 load imb.: force 23.6% Step Time Lambda 12854500 257090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98840e+03 1.23778e+04 2.90068e+01 5.27304e+01 -9.16476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49427e+04 -1.53372e+04 -1.26480e+05 3.09971e+04 -9.54824e+04 Temperature Pressure (bar) Constr. rmsd 2.96502e+02 -2.02053e+01 2.00729e-04 DD step 12854999 load imb.: force 19.7% Step Time Lambda 12855000 257100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01717e+03 1.21926e+04 2.43983e+01 5.46364e+01 -9.15773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51239e+04 -1.52778e+04 -1.26690e+05 3.12788e+04 -9.54113e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 -5.40148e+01 1.97366e-04 DD step 12855499 load imb.: force 21.0% Step Time Lambda 12855500 257110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07125e+03 1.23049e+04 2.05987e+01 6.87951e+01 -9.16505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46163e+04 -1.53140e+04 -1.26115e+05 3.11867e+04 -9.49285e+04 Temperature Pressure (bar) Constr. rmsd 2.98316e+02 -3.73933e+01 1.88957e-04 DD step 12855999 load imb.: force 16.7% Step Time Lambda 12856000 257120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00041e+03 1.22572e+04 3.11323e+01 5.30449e+01 -9.06938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52691e+04 -1.53895e+04 -1.26011e+05 3.18435e+04 -9.41671e+04 Temperature Pressure (bar) Constr. rmsd 3.04598e+02 1.07485e+02 2.03527e-04 DD step 12856499 load imb.: force 21.3% Step Time Lambda 12856500 257130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85942e+03 1.21538e+04 3.31631e+01 5.68527e+01 -9.16926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43491e+04 -1.50770e+04 -1.26016e+05 3.10785e+04 -9.49370e+04 Temperature Pressure (bar) Constr. rmsd 2.97281e+02 -6.45176e+01 1.94032e-04 DD step 12856999 load imb.: force 19.7% Step Time Lambda 12857000 257140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86535e+03 1.23358e+04 1.86905e+01 5.78678e+01 -9.09343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55939e+04 -1.53723e+04 -1.26623e+05 3.16583e+04 -9.49645e+04 Temperature Pressure (bar) Constr. rmsd 3.02827e+02 -1.11079e+02 1.87426e-04 DD step 12857499 load imb.: force 18.2% Step Time Lambda 12857500 257150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03616e+03 1.23527e+04 3.30199e+01 6.75656e+01 -9.08554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47808e+04 -1.53293e+04 -1.25476e+05 3.07650e+04 -9.47112e+04 Temperature Pressure (bar) Constr. rmsd 2.94282e+02 3.63270e+01 1.89848e-04 DD step 12857999 load imb.: force 22.0% Step Time Lambda 12858000 257160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03072e+03 1.23001e+04 3.84189e+01 6.57060e+01 -9.10175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53956e+04 -1.52383e+04 -1.26217e+05 3.17236e+04 -9.44929e+04 Temperature Pressure (bar) Constr. rmsd 3.03452e+02 6.08218e+01 2.14841e-04 DD step 12858499 load imb.: force 19.3% Step Time Lambda 12858500 257170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10583e+03 1.22888e+04 3.42972e+01 8.83579e+01 -9.11179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51130e+04 -1.52285e+04 -1.25942e+05 3.12117e+04 -9.47304e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 1.87838e+01 1.92282e-04 DD step 12858999 load imb.: force 19.9% Step Time Lambda 12859000 257180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09196e+03 1.22245e+04 2.34269e+01 4.46860e+01 -9.07438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49163e+04 -1.52054e+04 -1.25481e+05 3.12229e+04 -9.42580e+04 Temperature Pressure (bar) Constr. rmsd 2.98662e+02 -2.31167e+01 1.92764e-04 DD step 12859499 load imb.: force 20.2% Step Time Lambda 12859500 257190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96121e+03 1.23068e+04 2.76701e+01 5.34166e+01 -9.17653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50263e+04 -1.52466e+04 -1.26689e+05 3.07861e+04 -9.59029e+04 Temperature Pressure (bar) Constr. rmsd 2.94484e+02 3.50210e+01 1.96436e-04 DD step 12859999 load imb.: force 18.5% Step Time Lambda 12860000 257200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97912e+03 1.23118e+04 2.85376e+01 6.56610e+01 -9.10849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48815e+04 -1.52653e+04 -1.25847e+05 3.14771e+04 -9.43695e+04 Temperature Pressure (bar) Constr. rmsd 3.01093e+02 -3.60594e+00 1.99705e-04 DD step 12860499 load imb.: force 19.5% Step Time Lambda 12860500 257210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99162e+03 1.23060e+04 1.90909e+01 5.84005e+01 -9.17021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44646e+04 -1.52267e+04 -1.26018e+05 3.11685e+04 -9.48498e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 -1.31665e+01 2.01611e-04 DD step 12860999 load imb.: force 26.1% Step Time Lambda 12861000 257220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98397e+03 1.21862e+04 2.07977e+01 5.28872e+01 -9.06514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52405e+04 -1.52733e+04 -1.25922e+05 3.11472e+04 -9.47743e+04 Temperature Pressure (bar) Constr. rmsd 2.97938e+02 6.07344e+01 1.85037e-04 DD step 12861499 load imb.: force 19.8% Step Time Lambda 12861500 257230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88240e+03 1.23774e+04 3.54033e+01 4.54840e+01 -9.05617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48984e+04 -1.52242e+04 -1.25344e+05 3.16249e+04 -9.37187e+04 Temperature Pressure (bar) Constr. rmsd 3.02508e+02 -3.04920e+01 1.96924e-04 DD step 12861999 load imb.: force 22.9% Step Time Lambda 12862000 257240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06399e+03 1.21261e+04 1.75147e+01 5.49367e+01 -9.12154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48091e+04 -1.51889e+04 -1.25951e+05 3.17561e+04 -9.41948e+04 Temperature Pressure (bar) Constr. rmsd 3.03763e+02 -2.28806e+01 1.95940e-04 DD step 12862499 load imb.: force 22.9% Step Time Lambda 12862500 257250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05260e+03 1.21756e+04 1.80083e+01 6.89203e+01 -9.10720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44959e+04 -1.51721e+04 -1.25425e+05 3.10913e+04 -9.43337e+04 Temperature Pressure (bar) Constr. rmsd 2.97403e+02 -2.66743e+01 1.97787e-04 DD step 12862999 load imb.: force 23.2% Step Time Lambda 12863000 257260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07591e+03 1.21711e+04 2.85012e+01 4.57611e+01 -9.09261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52416e+04 -1.51478e+04 -1.25994e+05 3.20603e+04 -9.39340e+04 Temperature Pressure (bar) Constr. rmsd 3.06672e+02 7.86987e+01 2.12689e-04 DD step 12863499 load imb.: force 20.6% Step Time Lambda 12863500 257270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06620e+03 1.22623e+04 1.97641e+01 6.86914e+01 -9.08598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42982e+04 -1.52513e+04 -1.24992e+05 3.15934e+04 -9.33988e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 -2.11879e+01 1.97838e-04 DD step 12863999 load imb.: force 18.2% Step Time Lambda 12864000 257280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93527e+03 1.22211e+04 4.62112e+01 6.94852e+01 -9.10808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51752e+04 -1.51052e+04 -1.26089e+05 3.15408e+04 -9.45483e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 -4.29228e+01 2.08190e-04 DD step 12864499 load imb.: force 23.6% Step Time Lambda 12864500 257290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15016e+03 1.22369e+04 4.47734e+01 4.10081e+01 -9.07012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51976e+04 -1.53507e+04 -1.25777e+05 3.13102e+04 -9.44665e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 2.27382e+01 2.02929e-04 DD step 12864999 load imb.: force 20.5% Step Time Lambda 12865000 257300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12055e+03 1.23209e+04 3.51965e+01 5.82378e+01 -9.13781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52917e+04 -1.51874e+04 -1.26322e+05 3.18142e+04 -9.45080e+04 Temperature Pressure (bar) Constr. rmsd 3.04319e+02 3.23414e+01 1.96139e-04 DD step 12865499 load imb.: force 27.0% Step Time Lambda 12865500 257310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11294e+03 1.22779e+04 4.05019e+01 6.22674e+01 -9.11116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49166e+04 -1.52925e+04 -1.25827e+05 3.14885e+04 -9.43385e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 4.94640e+01 2.03898e-04 DD step 12865999 load imb.: force 22.3% Step Time Lambda 12866000 257320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05108e+03 1.24467e+04 3.95849e+01 8.02461e+01 -9.09831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51471e+04 -1.52262e+04 -1.25739e+05 3.12997e+04 -9.44391e+04 Temperature Pressure (bar) Constr. rmsd 2.99397e+02 -2.77989e+00 1.99729e-04 DD step 12866499 load imb.: force 20.3% Step Time Lambda 12866500 257330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08146e+03 1.22198e+04 3.01563e+01 6.15328e+01 -9.12424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50924e+04 -1.51325e+04 -1.26074e+05 3.12470e+04 -9.48274e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 6.14580e+01 1.86680e-04 DD step 12866999 load imb.: force 18.3% Step Time Lambda 12867000 257340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19748e+03 1.23146e+04 3.73663e+01 7.63981e+01 -9.09305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50598e+04 -1.52841e+04 -1.25649e+05 3.12874e+04 -9.43612e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 4.38164e+01 1.87383e-04 DD step 12867499 load imb.: force 19.6% Step Time Lambda 12867500 257350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20743e+03 1.23042e+04 5.63407e+01 7.53908e+01 -9.12294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51770e+04 -1.54243e+04 -1.26187e+05 3.12972e+04 -9.48900e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 -1.71174e+01 2.14102e-04 DD step 12867999 load imb.: force 20.7% Step Time Lambda 12868000 257360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03324e+03 1.21022e+04 1.90783e+01 5.99317e+01 -9.09382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49444e+04 -1.52215e+04 -1.25890e+05 3.10313e+04 -9.48584e+04 Temperature Pressure (bar) Constr. rmsd 2.96830e+02 -3.03508e+00 2.06838e-04 DD step 12868499 load imb.: force 19.4% Step Time Lambda 12868500 257370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96056e+03 1.23974e+04 3.43373e+01 6.24560e+01 -9.09647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47983e+04 -1.52311e+04 -1.25539e+05 3.11898e+04 -9.43495e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 -3.51265e+01 2.02720e-04 DD step 12868999 load imb.: force 23.3% Step Time Lambda 12869000 257380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04570e+03 1.24926e+04 2.80664e+01 7.71956e+01 -9.11241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50309e+04 -1.53346e+04 -1.25846e+05 3.13931e+04 -9.44530e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 -1.19727e+01 2.08792e-04 DD step 12869499 load imb.: force 17.6% Step Time Lambda 12869500 257390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05546e+03 1.23812e+04 2.05608e+01 6.27510e+01 -9.10946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46250e+04 -1.51833e+04 -1.25383e+05 3.13394e+04 -9.40434e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 -3.15390e+01 1.94227e-04 DD step 12869999 load imb.: force 19.2% Step Time Lambda 12870000 257400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01693e+03 1.24092e+04 2.74771e+01 8.25920e+01 -9.07458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48806e+04 -1.53568e+04 -1.25447e+05 3.12101e+04 -9.42370e+04 Temperature Pressure (bar) Constr. rmsd 2.98539e+02 1.59111e+01 1.82700e-04 DD step 12870499 load imb.: force 18.7% Step Time Lambda 12870500 257410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90270e+03 1.25169e+04 2.97879e+01 5.82564e+01 -9.14817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49108e+04 -1.53883e+04 -1.26273e+05 3.16329e+04 -9.46403e+04 Temperature Pressure (bar) Constr. rmsd 3.02584e+02 -4.39632e+01 1.95729e-04 DD step 12870999 load imb.: force 19.0% Step Time Lambda 12871000 257420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99567e+03 1.20779e+04 2.94798e+01 8.05855e+01 -9.16076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43146e+04 -1.52031e+04 -1.25942e+05 3.12586e+04 -9.46830e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 1.81570e+01 1.85804e-04 DD step 12871499 load imb.: force 22.2% Step Time Lambda 12871500 257430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03979e+03 1.22488e+04 2.61516e+01 8.15819e+01 -9.14187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44431e+04 -1.53045e+04 -1.25770e+05 3.13197e+04 -9.44503e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 -2.87832e+01 2.03276e-04 DD step 12871999 load imb.: force 18.6% Step Time Lambda 12872000 257440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10758e+03 1.20809e+04 1.36243e+01 5.96712e+01 -9.07500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46278e+04 -1.53290e+04 -1.25445e+05 3.12905e+04 -9.41545e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 -3.80527e+01 2.07295e-04 DD step 12872499 load imb.: force 21.2% Step Time Lambda 12872500 257450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01758e+03 1.23328e+04 4.61711e+01 8.64305e+01 -9.14704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46575e+04 -1.52575e+04 -1.25902e+05 3.14098e+04 -9.44926e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 -6.19194e+01 2.05106e-04 DD step 12872999 load imb.: force 21.4% Step Time Lambda 12873000 257460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80007e+03 1.20328e+04 2.65075e+01 6.04320e+01 -9.09433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48241e+04 -1.52271e+04 -1.26075e+05 3.16222e+04 -9.44524e+04 Temperature Pressure (bar) Constr. rmsd 3.02481e+02 -4.24361e+00 2.00992e-04 DD step 12873499 load imb.: force 17.8% Step Time Lambda 12873500 257470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97665e+03 1.22427e+04 2.40098e+01 8.29235e+01 -9.06666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48263e+04 -1.54945e+04 -1.25661e+05 3.13533e+04 -9.43079e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 1.73960e+01 1.93319e-04 DD step 12873999 load imb.: force 20.3% Step Time Lambda 12874000 257480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01139e+03 1.21464e+04 2.25587e+01 6.58002e+01 -9.11466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53071e+04 -1.52731e+04 -1.26481e+05 3.15582e+04 -9.49224e+04 Temperature Pressure (bar) Constr. rmsd 3.01869e+02 1.10928e+02 1.98782e-04 DD step 12874499 load imb.: force 19.6% Step Time Lambda 12874500 257490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92165e+03 1.21719e+04 3.47826e+01 6.30672e+01 -9.10603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41089e+04 -1.51528e+04 -1.25131e+05 3.15780e+04 -9.35526e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 -3.00526e+01 1.92242e-04 DD step 12874999 load imb.: force 21.7% Step Time Lambda 12875000 257500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10590e+03 1.23699e+04 3.12112e+01 5.57510e+01 -9.09651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48842e+04 -1.53432e+04 -1.25630e+05 3.15524e+04 -9.40773e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 6.23822e+01 1.88475e-04 DD step 12875499 load imb.: force 19.3% Step Time Lambda 12875500 257510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15975e+03 1.22434e+04 3.10441e+01 7.37023e+01 -9.12527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51102e+04 -1.53963e+04 -1.26251e+05 3.10302e+04 -9.52211e+04 Temperature Pressure (bar) Constr. rmsd 2.96819e+02 1.21031e+01 1.98294e-04 DD step 12875999 load imb.: force 19.8% Step Time Lambda 12876000 257520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94529e+03 1.22220e+04 2.89246e+01 7.77734e+01 -9.08698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51834e+04 -1.52330e+04 -1.26012e+05 3.16985e+04 -9.43136e+04 Temperature Pressure (bar) Constr. rmsd 3.03211e+02 -4.52247e+01 2.06161e-04 DD step 12876499 load imb.: force 19.4% Step Time Lambda 12876500 257530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13796e+03 1.22893e+04 2.71490e+01 6.44565e+01 -9.09984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43942e+04 -1.52303e+04 -1.25104e+05 3.11421e+04 -9.39619e+04 Temperature Pressure (bar) Constr. rmsd 2.97890e+02 7.28438e+00 1.93682e-04 DD step 12876999 load imb.: force 18.6% Step Time Lambda 12877000 257540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07584e+03 1.20411e+04 2.45786e+01 7.79670e+01 -9.05287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49130e+04 -1.52039e+04 -1.25426e+05 3.13429e+04 -9.40833e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 4.57803e+01 1.86757e-04 DD step 12877499 load imb.: force 16.9% Step Time Lambda 12877500 257550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94745e+03 1.21781e+04 2.07801e+01 7.30291e+01 -9.13810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43672e+04 -1.52100e+04 -1.25739e+05 3.10881e+04 -9.46507e+04 Temperature Pressure (bar) Constr. rmsd 2.97372e+02 1.18189e+01 1.94099e-04 DD step 12877999 load imb.: force 18.0% Step Time Lambda 12878000 257560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27339e+03 1.20185e+04 2.27709e+01 8.50531e+01 -9.15181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45446e+04 -1.52022e+04 -1.25865e+05 3.16094e+04 -9.42558e+04 Temperature Pressure (bar) Constr. rmsd 3.02359e+02 -1.46571e+01 1.94141e-04 DD step 12878499 load imb.: force 17.0% Step Time Lambda 12878500 257570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90413e+03 1.20589e+04 2.61252e+01 8.66110e+01 -9.12543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44034e+04 -1.51916e+04 -1.25774e+05 3.07701e+04 -9.50034e+04 Temperature Pressure (bar) Constr. rmsd 2.94331e+02 -4.62453e+01 1.95236e-04 DD step 12878999 load imb.: force 19.3% Step Time Lambda 12879000 257580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19706e+03 1.22217e+04 3.31948e+01 4.66960e+01 -9.15434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47018e+04 -1.51993e+04 -1.25946e+05 3.15975e+04 -9.43483e+04 Temperature Pressure (bar) Constr. rmsd 3.02245e+02 6.94431e+01 2.03198e-04 DD step 12879499 load imb.: force 19.8% Step Time Lambda 12879500 257590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05577e+03 1.23061e+04 3.31099e+01 5.22837e+01 -9.14311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43365e+04 -1.51857e+04 -1.25506e+05 3.11229e+04 -9.43831e+04 Temperature Pressure (bar) Constr. rmsd 2.97706e+02 9.96816e+01 1.95417e-04 DD step 12879999 load imb.: force 21.5% Step Time Lambda 12880000 257600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07410e+03 1.23008e+04 1.87494e+01 7.22369e+01 -9.06120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48077e+04 -1.52460e+04 -1.25200e+05 3.11768e+04 -9.40231e+04 Temperature Pressure (bar) Constr. rmsd 2.98221e+02 4.17271e+01 1.98412e-04 DD step 12880499 load imb.: force 20.6% Step Time Lambda 12880500 257610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01089e+03 1.19876e+04 1.68004e+01 5.89398e+01 -9.13570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44246e+04 -1.51509e+04 -1.25858e+05 3.10527e+04 -9.48055e+04 Temperature Pressure (bar) Constr. rmsd 2.97034e+02 3.09190e+01 1.97888e-04 DD step 12880999 load imb.: force 18.4% Step Time Lambda 12881000 257620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05194e+03 1.22185e+04 2.89956e+01 5.30824e+01 -9.14480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46423e+04 -1.51736e+04 -1.25911e+05 3.14215e+04 -9.44900e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 5.31078e+01 1.96653e-04 DD step 12881499 load imb.: force 21.1% Step Time Lambda 12881500 257630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08030e+03 1.21628e+04 2.56291e+01 5.95800e+01 -9.16218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42712e+04 -1.52104e+04 -1.25775e+05 3.13863e+04 -9.43889e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 9.31068e+00 1.92202e-04 DD step 12881999 load imb.: force 19.1% Step Time Lambda 12882000 257640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96703e+03 1.23738e+04 2.06729e+01 6.45774e+01 -9.11922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42984e+04 -1.52612e+04 -1.25326e+05 3.13539e+04 -9.39718e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 -6.33302e+01 1.94748e-04 DD step 12882499 load imb.: force 17.5% Step Time Lambda 12882500 257650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03028e+03 1.22228e+04 2.45413e+01 6.44429e+01 -9.11220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45202e+04 -1.51553e+04 -1.25455e+05 3.15014e+04 -9.39540e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 -5.47585e+01 1.92960e-04 DD step 12882999 load imb.: force 20.7% Step Time Lambda 12883000 257660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03028e+03 1.20778e+04 3.58950e+01 4.76159e+01 -9.13971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48511e+04 -1.52135e+04 -1.26270e+05 3.14380e+04 -9.48322e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 3.74427e+01 2.12741e-04 DD step 12883499 load imb.: force 21.6% Step Time Lambda 12883500 257670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19673e+03 1.21007e+04 2.51990e+01 6.76032e+01 -9.06427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43708e+04 -1.52607e+04 -1.24884e+05 3.11886e+04 -9.36953e+04 Temperature Pressure (bar) Constr. rmsd 2.98334e+02 7.72213e+01 2.04477e-04 DD step 12883999 load imb.: force 18.7% Step Time Lambda 12884000 257680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91169e+03 1.21496e+04 3.76671e+01 6.79194e+01 -9.10472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49432e+04 -1.51731e+04 -1.25997e+05 3.13294e+04 -9.46671e+04 Temperature Pressure (bar) Constr. rmsd 2.99681e+02 4.40734e+01 2.05734e-04 DD step 12884499 load imb.: force 20.2% Step Time Lambda 12884500 257690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02558e+03 1.19494e+04 3.70600e+01 7.25751e+01 -9.10355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43850e+04 -1.52684e+04 -1.25604e+05 3.17355e+04 -9.38689e+04 Temperature Pressure (bar) Constr. rmsd 3.03565e+02 5.45648e+01 1.93067e-04 DD step 12884999 load imb.: force 17.8% Step Time Lambda 12885000 257700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06973e+03 1.23009e+04 2.46765e+01 5.02521e+01 -9.10532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52829e+04 -1.53226e+04 -1.26213e+05 3.15366e+04 -9.46766e+04 Temperature Pressure (bar) Constr. rmsd 3.01663e+02 -5.83672e+00 1.98423e-04 DD step 12885499 load imb.: force 19.1% Step Time Lambda 12885500 257710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14769e+03 1.21222e+04 2.56838e+01 5.19295e+01 -9.11627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47995e+04 -1.54042e+04 -1.26019e+05 3.12736e+04 -9.47452e+04 Temperature Pressure (bar) Constr. rmsd 2.99147e+02 -3.31305e+01 1.95153e-04 DD step 12885999 load imb.: force 22.9% Step Time Lambda 12886000 257720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22648e+03 1.20587e+04 2.41753e+01 6.56426e+01 -9.15239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44570e+04 -1.52747e+04 -1.25881e+05 3.11469e+04 -9.47336e+04 Temperature Pressure (bar) Constr. rmsd 2.97935e+02 -2.25674e+01 1.91874e-04 DD step 12886499 load imb.: force 21.7% Step Time Lambda 12886500 257730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07901e+03 1.23625e+04 3.73190e+01 5.50170e+01 -9.08453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50213e+04 -1.53195e+04 -1.25652e+05 3.13519e+04 -9.43003e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 3.66670e+01 1.98753e-04 DD step 12886999 load imb.: force 18.6% Step Time Lambda 12887000 257740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98163e+03 1.20511e+04 2.55294e+01 7.16038e+01 -9.16935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42059e+04 -1.50937e+04 -1.25863e+05 3.15341e+04 -9.43291e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 -9.44673e+01 1.92680e-04 DD step 12887499 load imb.: force 16.9% Step Time Lambda 12887500 257750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99094e+03 1.22782e+04 2.01158e+01 6.14577e+01 -9.09250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51924e+04 -1.51362e+04 -1.25903e+05 3.12384e+04 -9.46645e+04 Temperature Pressure (bar) Constr. rmsd 2.98810e+02 1.26647e+01 1.95055e-04 DD step 12887999 load imb.: force 21.2% Step Time Lambda 12888000 257760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00360e+03 1.23815e+04 1.75793e+01 5.28257e+01 -9.14090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54851e+04 -1.54036e+04 -1.26842e+05 3.15123e+04 -9.53299e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 -2.84912e+01 1.92476e-04 DD step 12888499 load imb.: force 20.9% Step Time Lambda 12888500 257770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96194e+03 1.21546e+04 2.03367e+01 7.08586e+01 -9.15368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44317e+04 -1.51799e+04 -1.25941e+05 3.16429e+04 -9.42978e+04 Temperature Pressure (bar) Constr. rmsd 3.02680e+02 4.33842e+01 1.79131e-04 DD step 12888999 load imb.: force 17.0% Step Time Lambda 12889000 257780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06600e+03 1.23020e+04 2.36756e+01 5.51635e+01 -9.07592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52902e+04 -1.53597e+04 -1.25962e+05 3.11505e+04 -9.48118e+04 Temperature Pressure (bar) Constr. rmsd 2.97969e+02 4.15032e+01 1.91185e-04 DD step 12889499 load imb.: force 18.6% Step Time Lambda 12889500 257790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00778e+03 1.21883e+04 1.72199e+01 6.19749e+01 -9.15370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42325e+04 -1.50863e+04 -1.25580e+05 3.13504e+04 -9.42300e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 -4.36333e+01 2.03761e-04 DD step 12889999 load imb.: force 19.8% Step Time Lambda 12890000 257800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13476e+03 1.22246e+04 4.54918e+01 4.95607e+01 -9.11369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52672e+04 -1.52825e+04 -1.26232e+05 3.15622e+04 -9.46700e+04 Temperature Pressure (bar) Constr. rmsd 3.01908e+02 2.59167e+01 2.08279e-04 DD step 12890499 load imb.: force 21.7% Step Time Lambda 12890500 257810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05679e+03 1.23481e+04 1.88259e+01 6.04768e+01 -9.13353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51888e+04 -1.52630e+04 -1.26303e+05 3.11146e+04 -9.51883e+04 Temperature Pressure (bar) Constr. rmsd 2.97626e+02 -3.19758e+01 1.96254e-04 DD step 12890999 load imb.: force 18.6% Step Time Lambda 12891000 257820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05730e+03 1.22840e+04 3.15833e+01 6.90983e+01 -9.09433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54118e+04 -1.53518e+04 -1.26265e+05 3.15297e+04 -9.47353e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 3.00488e+01 1.89750e-04 DD step 12891499 load imb.: force 18.4% Step Time Lambda 12891500 257830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00997e+03 1.22991e+04 5.36627e+01 5.77996e+01 -9.08505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44850e+04 -1.51726e+04 -1.25088e+05 3.13869e+04 -9.37007e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 -9.37647e+00 2.00142e-04 DD step 12891999 load imb.: force 21.3% Step Time Lambda 12892000 257840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92618e+03 1.21512e+04 2.54462e+01 4.87872e+01 -9.14253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41518e+04 -1.50622e+04 -1.25488e+05 3.16441e+04 -9.38436e+04 Temperature Pressure (bar) Constr. rmsd 3.02691e+02 8.16022e+00 2.06182e-04 DD step 12892499 load imb.: force 17.6% Step Time Lambda 12892500 257850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01886e+03 1.21005e+04 4.22418e+01 6.37970e+01 -9.15182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48309e+04 -1.51839e+04 -1.26308e+05 3.14238e+04 -9.48839e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 -9.03385e+01 1.94973e-04 DD step 12892999 load imb.: force 18.6% Step Time Lambda 12893000 257860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92634e+03 1.22774e+04 1.90800e+01 5.75011e+01 -9.10422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46709e+04 -1.53826e+04 -1.25815e+05 3.08603e+04 -9.49551e+04 Temperature Pressure (bar) Constr. rmsd 2.95194e+02 -3.09610e+01 1.88404e-04 DD step 12893499 load imb.: force 22.5% Step Time Lambda 12893500 257870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07761e+03 1.20644e+04 2.31207e+01 7.40799e+01 -9.07326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51788e+04 -1.52657e+04 -1.25938e+05 3.16234e+04 -9.43146e+04 Temperature Pressure (bar) Constr. rmsd 3.02493e+02 2.97920e+01 2.08477e-04 DD step 12893999 load imb.: force 18.6% Step Time Lambda 12894000 257880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04680e+03 1.21025e+04 3.31095e+01 5.60454e+01 -9.08277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40426e+04 -1.51075e+04 -1.24739e+05 3.11063e+04 -9.36331e+04 Temperature Pressure (bar) Constr. rmsd 2.97547e+02 7.12550e+01 1.97617e-04 DD step 12894499 load imb.: force 21.0% Step Time Lambda 12894500 257890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02195e+03 1.21947e+04 3.97262e+01 5.30801e+01 -9.09335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42337e+04 -1.52989e+04 -1.25157e+05 3.14488e+04 -9.37079e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 6.65127e+01 1.93618e-04 DD step 12894999 load imb.: force 19.2% Step Time Lambda 12895000 257900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21734e+03 1.21634e+04 3.29648e+01 4.19444e+01 -9.14408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48950e+04 -1.52722e+04 -1.26152e+05 3.17824e+04 -9.43699e+04 Temperature Pressure (bar) Constr. rmsd 3.04014e+02 -1.05729e+02 2.02910e-04 DD step 12895499 load imb.: force 22.8% Step Time Lambda 12895500 257910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08253e+03 1.22148e+04 2.39192e+01 5.24589e+01 -9.11877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55739e+04 -1.53231e+04 -1.26711e+05 3.13906e+04 -9.53204e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 1.08789e+02 1.87461e-04 DD step 12895999 load imb.: force 17.8% Step Time Lambda 12896000 257920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25683e+03 1.22584e+04 2.13234e+01 4.18569e+01 -9.14003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51962e+04 -1.53671e+04 -1.26385e+05 3.14429e+04 -9.49423e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 -2.02795e+01 1.93814e-04 DD step 12896499 load imb.: force 21.5% Step Time Lambda 12896500 257930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19700e+03 1.24630e+04 3.81795e+01 5.28912e+01 -9.11990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52542e+04 -1.54609e+04 -1.26163e+05 3.12263e+04 -9.49368e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 6.67958e+01 1.99091e-04 DD step 12896999 load imb.: force 19.6% Step Time Lambda 12897000 257940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16410e+03 1.24561e+04 2.27382e+01 7.10376e+01 -9.09375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50823e+04 -1.53720e+04 -1.25678e+05 3.12797e+04 -9.43982e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 2.98987e+01 2.03486e-04 DD step 12897499 load imb.: force 20.4% Step Time Lambda 12897500 257950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36787e+03 1.24534e+04 2.86347e+01 5.20894e+01 -9.09835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54747e+04 -1.53960e+04 -1.25952e+05 3.10175e+04 -9.49346e+04 Temperature Pressure (bar) Constr. rmsd 2.96697e+02 1.03008e+02 2.08571e-04 DD step 12897999 load imb.: force 22.6% Step Time Lambda 12898000 257960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09269e+03 1.20796e+04 4.59704e+01 7.09855e+01 -9.13604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44337e+04 -1.52204e+04 -1.25725e+05 3.10809e+04 -9.46443e+04 Temperature Pressure (bar) Constr. rmsd 2.97304e+02 -1.52488e+01 2.02595e-04 DD step 12898499 load imb.: force 25.0% Step Time Lambda 12898500 257970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96280e+03 1.20142e+04 2.39157e+01 7.13781e+01 -9.10606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40275e+04 -1.50564e+04 -1.25072e+05 3.14944e+04 -9.35778e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -8.28449e+00 2.04173e-04 DD step 12898999 load imb.: force 22.3% Step Time Lambda 12899000 257980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09609e+03 1.25403e+04 3.19903e+01 6.25911e+01 -9.10912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50340e+04 -1.54577e+04 -1.25852e+05 3.14516e+04 -9.44004e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 4.66143e+01 1.93648e-04 DD step 12899499 load imb.: force 21.1% Step Time Lambda 12899500 257990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02933e+03 1.22533e+04 5.07318e+01 6.91338e+01 -9.12912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49500e+04 -1.52996e+04 -1.26138e+05 3.17258e+04 -9.44125e+04 Temperature Pressure (bar) Constr. rmsd 3.03472e+02 7.17130e+01 1.98388e-04 DD step 12899999 load imb.: force 19.6% Step Time Lambda 12900000 258000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98546e+03 1.20986e+04 2.68559e+01 6.81135e+01 -9.09498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44076e+04 -1.51988e+04 -1.25377e+05 3.17320e+04 -9.36452e+04 Temperature Pressure (bar) Constr. rmsd 3.03532e+02 -1.21316e+01 1.93570e-04 DD step 12900499 load imb.: force 23.4% Step Time Lambda 12900500 258010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94407e+03 1.22907e+04 2.92654e+01 6.29305e+01 -9.10353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46145e+04 -1.51780e+04 -1.25501e+05 3.12398e+04 -9.42609e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 -2.60420e+01 1.98533e-04 DD step 12900999 load imb.: force 19.4% Step Time Lambda 12901000 258020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94768e+03 1.22674e+04 3.04458e+01 5.71092e+01 -9.08002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47089e+04 -1.52211e+04 -1.25428e+05 3.09558e+04 -9.44717e+04 Temperature Pressure (bar) Constr. rmsd 2.96108e+02 -1.57833e+01 1.83758e-04 DD step 12901499 load imb.: force 21.2% Step Time Lambda 12901500 258030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91906e+03 1.22609e+04 2.13867e+01 5.94016e+01 -9.11652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45171e+04 -1.51764e+04 -1.25598e+05 3.14910e+04 -9.41070e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 -2.86275e+01 2.00895e-04 DD step 12901999 load imb.: force 21.0% Step Time Lambda 12902000 258040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09176e+03 1.22135e+04 2.60817e+01 5.14646e+01 -9.08518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51703e+04 -1.52755e+04 -1.25915e+05 3.14035e+04 -9.45113e+04 Temperature Pressure (bar) Constr. rmsd 3.00390e+02 3.04211e+01 1.87493e-04 DD step 12902499 load imb.: force 20.5% Step Time Lambda 12902500 258050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07785e+03 1.23119e+04 2.47801e+01 7.56148e+01 -9.12571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44742e+04 -1.52127e+04 -1.25454e+05 3.11755e+04 -9.42785e+04 Temperature Pressure (bar) Constr. rmsd 2.98209e+02 4.57585e+01 2.01433e-04 DD step 12902999 load imb.: force 19.8% Step Time Lambda 12903000 258060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92264e+03 1.23082e+04 3.10997e+01 4.90296e+01 -9.12053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49848e+04 -1.51947e+04 -1.26074e+05 3.17661e+04 -9.43077e+04 Temperature Pressure (bar) Constr. rmsd 3.03859e+02 -9.06619e+01 1.98779e-04 DD step 12903499 load imb.: force 18.9% Step Time Lambda 12903500 258070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21385e+03 1.22288e+04 2.91406e+01 6.94740e+01 -9.12736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50602e+04 -1.53973e+04 -1.26190e+05 3.17353e+04 -9.44546e+04 Temperature Pressure (bar) Constr. rmsd 3.03563e+02 -2.01063e+01 2.08332e-04 DD step 12903999 load imb.: force 18.3% Step Time Lambda 12904000 258080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96536e+03 1.22410e+04 2.05731e+01 6.02868e+01 -9.08279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50697e+04 -1.53531e+04 -1.25963e+05 3.12194e+04 -9.47441e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 -6.09704e+00 1.94529e-04 DD step 12904499 load imb.: force 18.6% Step Time Lambda 12904500 258090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10710e+03 1.22814e+04 2.41393e+01 7.61229e+01 -9.14133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50656e+04 -1.52798e+04 -1.26270e+05 3.15719e+04 -9.46980e+04 Temperature Pressure (bar) Constr. rmsd 3.02001e+02 5.23716e+01 2.04424e-04 DD step 12904999 load imb.: force 17.8% Step Time Lambda 12905000 258100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96403e+03 1.20912e+04 3.13708e+01 5.61129e+01 -9.06927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47429e+04 -1.52794e+04 -1.25572e+05 3.14195e+04 -9.41529e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 3.62367e+01 2.08660e-04 DD step 12905499 load imb.: force 18.0% Step Time Lambda 12905500 258110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02986e+03 1.20929e+04 1.54903e+01 6.44931e+01 -9.10588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52404e+04 -1.53106e+04 -1.26407e+05 3.12437e+04 -9.51634e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 5.31656e+01 1.98291e-04 DD step 12905999 load imb.: force 19.5% Step Time Lambda 12906000 258120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95721e+03 1.24611e+04 2.74103e+01 7.67965e+01 -9.09187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54801e+04 -1.53947e+04 -1.26271e+05 3.14760e+04 -9.47950e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 4.61896e+01 1.97961e-04 DD step 12906499 load imb.: force 18.6% Step Time Lambda 12906500 258130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13970e+03 1.23124e+04 1.66368e+01 5.46838e+01 -9.11909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52239e+04 -1.53319e+04 -1.26223e+05 3.10954e+04 -9.51278e+04 Temperature Pressure (bar) Constr. rmsd 2.97443e+02 -4.74231e+01 1.83788e-04 DD step 12906999 load imb.: force 22.5% Step Time Lambda 12907000 258140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87973e+03 1.21565e+04 2.60180e+01 5.87405e+01 -9.06701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44041e+04 -1.51308e+04 -1.25084e+05 3.07069e+04 -9.43772e+04 Temperature Pressure (bar) Constr. rmsd 2.93726e+02 4.63540e+01 1.94133e-04 DD step 12907499 load imb.: force 19.0% Step Time Lambda 12907500 258150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07050e+03 1.22586e+04 1.99433e+01 7.75296e+01 -9.08016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56048e+04 -1.52864e+04 -1.26266e+05 3.12127e+04 -9.50536e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 3.50613e+00 2.02959e-04 DD step 12907999 load imb.: force 20.5% Step Time Lambda 12908000 258160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02738e+03 1.24114e+04 1.85388e+01 5.83095e+01 -9.07296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52439e+04 -1.53063e+04 -1.25764e+05 3.15719e+04 -9.41924e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 -8.41714e+01 2.14400e-04 DD step 12908499 load imb.: force 19.3% Step Time Lambda 12908500 258170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13214e+03 1.21851e+04 2.58501e+01 6.21639e+01 -9.10071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44905e+04 -1.51996e+04 -1.25292e+05 3.09578e+04 -9.43341e+04 Temperature Pressure (bar) Constr. rmsd 2.96127e+02 -2.28773e+01 1.92963e-04 DD step 12908999 load imb.: force 20.0% Step Time Lambda 12909000 258180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06670e+03 1.21902e+04 2.77160e+01 6.51313e+01 -9.15891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47714e+04 -1.50917e+04 -1.26102e+05 3.17045e+04 -9.43979e+04 Temperature Pressure (bar) Constr. rmsd 3.03269e+02 -3.05978e+01 1.92958e-04 DD step 12909499 load imb.: force 19.8% Step Time Lambda 12909500 258190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96544e+03 1.23310e+04 2.56418e+01 5.78958e+01 -9.12341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50454e+04 -1.53611e+04 -1.26261e+05 3.13773e+04 -9.48834e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 2.87444e+01 2.10536e-04 DD step 12909999 load imb.: force 18.6% Step Time Lambda 12910000 258200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00680e+03 1.22398e+04 2.47288e+01 7.91719e+01 -9.08967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43609e+04 -1.51647e+04 -1.25072e+05 3.14567e+04 -9.36151e+04 Temperature Pressure (bar) Constr. rmsd 3.00899e+02 5.82327e+00 1.95679e-04 DD step 12910499 load imb.: force 17.7% Step Time Lambda 12910500 258210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16179e+03 1.22171e+04 5.00333e+01 6.14502e+01 -9.07039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51150e+04 -1.52603e+04 -1.25589e+05 3.11097e+04 -9.44791e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 -2.64807e+01 1.87129e-04 DD step 12910999 load imb.: force 20.6% Step Time Lambda 12911000 258220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03984e+03 1.22130e+04 1.97366e+01 5.92442e+01 -9.05904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49594e+04 -1.52350e+04 -1.25453e+05 3.15021e+04 -9.39510e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 4.17359e+01 2.07992e-04 DD step 12911499 load imb.: force 18.4% Step Time Lambda 12911500 258230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12460e+03 1.22289e+04 3.26395e+01 5.16426e+01 -9.06033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50719e+04 -1.53068e+04 -1.25544e+05 3.16157e+04 -9.39286e+04 Temperature Pressure (bar) Constr. rmsd 3.02419e+02 1.61271e+01 1.85122e-04 DD step 12911999 load imb.: force 15.9% Step Time Lambda 12912000 258240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08687e+03 1.23140e+04 2.41757e+01 6.40260e+01 -9.15093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47896e+04 -1.52630e+04 -1.26073e+05 3.12364e+04 -9.48364e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 4.12363e+00 1.96508e-04 DD step 12912499 load imb.: force 19.4% Step Time Lambda 12912500 258250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00452e+03 1.20052e+04 1.91303e+01 7.17896e+01 -9.09835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42413e+04 -1.51407e+04 -1.25265e+05 3.14323e+04 -9.38327e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 6.78395e+00 2.00731e-04 DD step 12912999 load imb.: force 21.0% Step Time Lambda 12913000 258260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81832e+03 1.21712e+04 3.03400e+01 5.88498e+01 -9.10147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50816e+04 -1.51816e+04 -1.26199e+05 3.11478e+04 -9.50513e+04 Temperature Pressure (bar) Constr. rmsd 2.97944e+02 6.51973e+01 1.94525e-04 DD step 12913499 load imb.: force 15.8% Step Time Lambda 12913500 258270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08948e+03 1.22631e+04 4.11588e+01 5.83684e+01 -9.14661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50041e+04 -1.53772e+04 -1.26395e+05 3.08313e+04 -9.55639e+04 Temperature Pressure (bar) Constr. rmsd 2.94917e+02 -1.13892e+01 1.88564e-04 DD step 12913999 load imb.: force 26.5% Step Time Lambda 12914000 258280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01416e+03 1.22150e+04 4.17583e+01 6.38543e+01 -9.12159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45891e+04 -1.52839e+04 -1.25754e+05 3.15794e+04 -9.41748e+04 Temperature Pressure (bar) Constr. rmsd 3.02072e+02 -6.72969e-01 1.91753e-04 DD step 12914499 load imb.: force 17.4% Step Time Lambda 12914500 258290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97726e+03 1.22431e+04 2.80457e+01 4.09036e+01 -9.12151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55960e+04 -1.52957e+04 -1.26818e+05 3.11752e+04 -9.56423e+04 Temperature Pressure (bar) Constr. rmsd 2.98206e+02 -2.68132e+01 1.95345e-04 DD step 12914999 load imb.: force 18.3% Step Time Lambda 12915000 258300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01242e+03 1.21378e+04 3.13081e+01 5.97690e+01 -9.14115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47525e+04 -1.52542e+04 -1.26177e+05 3.10128e+04 -9.51640e+04 Temperature Pressure (bar) Constr. rmsd 2.96653e+02 5.21456e+01 1.94491e-04 DD step 12915499 load imb.: force 24.8% Step Time Lambda 12915500 258310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99039e+03 1.20586e+04 2.66274e+01 7.16182e+01 -9.06181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46910e+04 -1.51558e+04 -1.25318e+05 3.13141e+04 -9.40035e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 4.82647e+01 2.01310e-04 DD step 12915999 load imb.: force 17.9% Step Time Lambda 12916000 258320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89840e+03 1.25406e+04 4.77005e+01 4.82499e+01 -9.13905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47916e+04 -1.53565e+04 -1.26004e+05 3.10622e+04 -9.49416e+04 Temperature Pressure (bar) Constr. rmsd 2.97125e+02 -6.40264e+01 1.97282e-04 DD step 12916499 load imb.: force 22.2% Step Time Lambda 12916500 258330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17491e+03 1.22322e+04 2.76256e+01 6.75283e+01 -9.18452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47218e+04 -1.52876e+04 -1.26352e+05 3.14148e+04 -9.49376e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 -6.34066e-03 2.00209e-04 DD step 12916999 load imb.: force 22.5% Step Time Lambda 12917000 258340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06996e+03 1.22157e+04 3.85314e+01 4.87864e+01 -9.10795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46890e+04 -1.53356e+04 -1.25731e+05 3.18961e+04 -9.38350e+04 Temperature Pressure (bar) Constr. rmsd 3.05102e+02 5.59915e+01 2.04904e-04 DD step 12917499 load imb.: force 20.8% Step Time Lambda 12917500 258350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01366e+03 1.22852e+04 3.30701e+01 4.22493e+01 -9.08938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52377e+04 -1.52347e+04 -1.25992e+05 3.16680e+04 -9.43240e+04 Temperature Pressure (bar) Constr. rmsd 3.02920e+02 1.39928e+01 2.09609e-04 DD step 12917999 load imb.: force 18.6% Step Time Lambda 12918000 258360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21243e+03 1.22077e+04 2.78000e+01 6.41873e+01 -9.11499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48485e+04 -1.53212e+04 -1.25808e+05 3.13456e+04 -9.44619e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 -2.80671e+01 1.90685e-04 DD step 12918499 load imb.: force 22.4% Step Time Lambda 12918500 258370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82201e+03 1.22626e+04 2.71034e+01 6.83768e+01 -9.07031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52129e+04 -1.52039e+04 -1.25940e+05 3.15745e+04 -9.43653e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 1.00390e+02 1.95250e-04 DD step 12918999 load imb.: force 18.9% Step Time Lambda 12919000 258380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12695e+03 1.22336e+04 3.08940e+01 6.84447e+01 -9.06737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50920e+04 -1.52894e+04 -1.25595e+05 3.14281e+04 -9.41671e+04 Temperature Pressure (bar) Constr. rmsd 3.00625e+02 3.91181e+01 2.09106e-04 DD step 12919499 load imb.: force 18.7% Step Time Lambda 12919500 258390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11638e+03 1.22980e+04 3.21207e+01 7.59137e+01 -9.10731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48344e+04 -1.51971e+04 -1.25582e+05 3.11449e+04 -9.44374e+04 Temperature Pressure (bar) Constr. rmsd 2.97916e+02 1.14679e+02 1.95101e-04 DD step 12919999 load imb.: force 20.6% Step Time Lambda 12920000 258400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98019e+03 1.24567e+04 2.22235e+01 6.11710e+01 -9.06715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49795e+04 -1.54038e+04 -1.25534e+05 3.14236e+04 -9.41109e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 3.99774e+01 1.91117e-04 DD step 12920499 load imb.: force 21.1% Step Time Lambda 12920500 258410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15059e+03 1.19147e+04 2.54171e+01 4.41822e+01 -9.07234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39786e+04 -1.50432e+04 -1.24610e+05 3.13435e+04 -9.32668e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 -7.41392e+01 1.90023e-04 DD step 12920999 load imb.: force 21.3% Step Time Lambda 12921000 258420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00639e+03 1.22473e+04 2.98690e+01 6.49754e+01 -9.11662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50300e+04 -1.53075e+04 -1.26155e+05 3.16729e+04 -9.44822e+04 Temperature Pressure (bar) Constr. rmsd 3.02967e+02 -1.59253e+01 1.85910e-04 DD step 12921499 load imb.: force 18.8% Step Time Lambda 12921500 258430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96886e+03 1.21968e+04 1.88604e+01 5.83518e+01 -9.08979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47749e+04 -1.51981e+04 -1.25628e+05 3.17681e+04 -9.38599e+04 Temperature Pressure (bar) Constr. rmsd 3.03877e+02 -3.60807e+01 2.05501e-04 DD step 12921999 load imb.: force 20.8% Step Time Lambda 12922000 258440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12083e+03 1.23893e+04 3.26734e+01 6.50610e+01 -9.14292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50422e+04 -1.54130e+04 -1.26277e+05 3.14944e+04 -9.47822e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 9.50285e+01 2.05820e-04 DD step 12922499 load imb.: force 19.7% Step Time Lambda 12922500 258450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93800e+03 1.22043e+04 3.75942e+01 4.68285e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42008e+04 -1.51858e+04 -1.25218e+05 3.14775e+04 -9.37403e+04 Temperature Pressure (bar) Constr. rmsd 3.01098e+02 -8.33016e+00 1.91503e-04 DD step 12922999 load imb.: force 18.1% Step Time Lambda 12923000 258460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09309e+03 1.21672e+04 2.47545e+01 6.17970e+01 -9.11091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47076e+04 -1.52542e+04 -1.25724e+05 3.09424e+04 -9.47817e+04 Temperature Pressure (bar) Constr. rmsd 2.95979e+02 7.22885e+00 1.81692e-04 DD step 12923499 load imb.: force 17.4% Step Time Lambda 12923500 258470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18273e+03 1.22634e+04 2.14882e+01 5.53689e+01 -9.15388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51755e+04 -1.53745e+04 -1.26566e+05 3.16576e+04 -9.49082e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 -5.99008e+00 1.94674e-04 DD step 12923999 load imb.: force 17.2% Step Time Lambda 12924000 258480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10542e+03 1.21707e+04 2.91998e+01 6.44352e+01 -9.11545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48294e+04 -1.52963e+04 -1.25910e+05 3.14442e+04 -9.44662e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 4.42319e+00 1.99932e-04 DD step 12924499 load imb.: force 19.3% Step Time Lambda 12924500 258490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20637e+03 1.21761e+04 5.00745e+01 8.11990e+01 -9.14729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49251e+04 -1.53612e+04 -1.26245e+05 3.16677e+04 -9.45778e+04 Temperature Pressure (bar) Constr. rmsd 3.02917e+02 -4.16368e+01 1.92987e-04 DD step 12924999 load imb.: force 19.5% Step Time Lambda 12925000 258500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20912e+03 1.21901e+04 2.67819e+01 6.55291e+01 -9.08114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42391e+04 -1.51824e+04 -1.24741e+05 3.07966e+04 -9.39448e+04 Temperature Pressure (bar) Constr. rmsd 2.94585e+02 -4.91916e+01 1.80537e-04 DD step 12925499 load imb.: force 20.5% Step Time Lambda 12925500 258510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09432e+03 1.23286e+04 2.38283e+01 3.94857e+01 -9.11061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50270e+04 -1.54464e+04 -1.26093e+05 3.07773e+04 -9.53160e+04 Temperature Pressure (bar) Constr. rmsd 2.94400e+02 -3.15652e+01 1.96938e-04 DD step 12925999 load imb.: force 19.0% Step Time Lambda 12926000 258520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99448e+03 1.21760e+04 2.85587e+01 6.26301e+01 -9.10601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47464e+04 -1.52516e+04 -1.25796e+05 3.14538e+04 -9.43426e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 4.53330e+01 2.00583e-04 DD step 12926499 load imb.: force 19.7% Step Time Lambda 12926500 258530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10364e+03 1.22533e+04 3.31090e+01 7.12613e+01 -9.11995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41605e+04 -1.51883e+04 -1.25087e+05 3.14138e+04 -9.36732e+04 Temperature Pressure (bar) Constr. rmsd 3.00489e+02 -7.22616e+01 1.95664e-04 DD step 12926999 load imb.: force 21.1% Step Time Lambda 12927000 258540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16622e+03 1.23873e+04 3.25983e+01 8.51940e+01 -9.07841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53230e+04 -1.54050e+04 -1.25841e+05 3.16760e+04 -9.41648e+04 Temperature Pressure (bar) Constr. rmsd 3.02996e+02 4.82080e+01 1.94906e-04 DD step 12927499 load imb.: force 23.5% Step Time Lambda 12927500 258550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13763e+03 1.23081e+04 3.17825e+01 7.75871e+01 -9.10957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50180e+04 -1.53271e+04 -1.25886e+05 3.13524e+04 -9.45333e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 2.35606e+01 1.94771e-04 DD step 12927999 load imb.: force 19.5% Step Time Lambda 12928000 258560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00196e+03 1.22656e+04 3.46651e+01 6.87578e+01 -9.14430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44889e+04 -1.52244e+04 -1.25785e+05 3.15845e+04 -9.42010e+04 Temperature Pressure (bar) Constr. rmsd 3.02121e+02 7.70403e+00 2.04428e-04 DD step 12928499 load imb.: force 18.5% Step Time Lambda 12928500 258570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08616e+03 1.22525e+04 1.80941e+01 4.95673e+01 -9.08997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42558e+04 -1.51340e+04 -1.24883e+05 3.16801e+04 -9.32031e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 3.66042e+00 1.99642e-04 DD step 12928999 load imb.: force 18.7% Step Time Lambda 12929000 258580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11016e+03 1.18779e+04 2.87832e+01 6.12742e+01 -9.12688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45133e+04 -1.52131e+04 -1.25917e+05 3.16265e+04 -9.42905e+04 Temperature Pressure (bar) Constr. rmsd 3.02523e+02 -4.76690e+01 1.87621e-04 DD step 12929499 load imb.: force 20.2% Step Time Lambda 12929500 258590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13611e+03 1.23245e+04 5.29804e+01 4.48510e+01 -9.09804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49266e+04 -1.53054e+04 -1.25654e+05 3.10985e+04 -9.45554e+04 Temperature Pressure (bar) Constr. rmsd 2.97473e+02 4.24929e+01 2.00143e-04 DD step 12929999 load imb.: force 20.5% Step Time Lambda 12930000 258600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03496e+03 1.22107e+04 2.30924e+01 5.28467e+01 -9.12778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45203e+04 -1.51666e+04 -1.25643e+05 3.18613e+04 -9.37817e+04 Temperature Pressure (bar) Constr. rmsd 3.04769e+02 2.50864e+01 1.96881e-04 DD step 12930499 load imb.: force 17.8% Step Time Lambda 12930500 258610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05804e+03 1.22319e+04 3.44883e+01 5.33870e+01 -9.15189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44238e+04 -1.51576e+04 -1.25722e+05 3.18771e+04 -9.38453e+04 Temperature Pressure (bar) Constr. rmsd 3.04920e+02 -1.93131e+01 1.95682e-04 DD step 12930999 load imb.: force 20.3% Step Time Lambda 12931000 258620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94111e+03 1.21587e+04 2.85366e+01 5.76069e+01 -9.06016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47297e+04 -1.52360e+04 -1.25381e+05 3.11911e+04 -9.41903e+04 Temperature Pressure (bar) Constr. rmsd 2.98358e+02 9.12073e+01 1.97273e-04 DD step 12931499 load imb.: force 17.8% Step Time Lambda 12931500 258630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03310e+03 1.20582e+04 2.60082e+01 5.68436e+01 -9.09537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44123e+04 -1.51894e+04 -1.25381e+05 3.10295e+04 -9.43518e+04 Temperature Pressure (bar) Constr. rmsd 2.96813e+02 8.85655e+01 1.83984e-04 DD step 12931999 load imb.: force 19.9% Step Time Lambda 12932000 258640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99933e+03 1.21512e+04 3.39883e+01 6.16314e+01 -9.09663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50878e+04 -1.52977e+04 -1.26106e+05 3.18465e+04 -9.42592e+04 Temperature Pressure (bar) Constr. rmsd 3.04627e+02 9.88340e+00 2.05041e-04 DD step 12932499 load imb.: force 19.4% Step Time Lambda 12932500 258650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06756e+03 1.24438e+04 2.16861e+01 5.42272e+01 -9.08926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51963e+04 -1.53863e+04 -1.25888e+05 3.10970e+04 -9.47909e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 -6.29283e+01 1.89971e-04 DD step 12932999 load imb.: force 20.2% Step Time Lambda 12933000 258660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99523e+03 1.21472e+04 3.12039e+01 4.34043e+01 -9.07383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46871e+04 -1.52091e+04 -1.25417e+05 3.12247e+04 -9.41928e+04 Temperature Pressure (bar) Constr. rmsd 2.98679e+02 -1.91694e+01 1.90295e-04 DD step 12933499 load imb.: force 20.2% Step Time Lambda 12933500 258670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07620e+03 1.22430e+04 3.32294e+01 9.04966e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44451e+04 -1.53328e+04 -1.25592e+05 3.15712e+04 -9.40210e+04 Temperature Pressure (bar) Constr. rmsd 3.01994e+02 -6.65921e+01 1.97717e-04 DD step 12933999 load imb.: force 17.8% Step Time Lambda 12934000 258680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12415e+03 1.23223e+04 4.46053e+01 5.32822e+01 -9.10390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53327e+04 -1.53751e+04 -1.26202e+05 3.09627e+04 -9.52397e+04 Temperature Pressure (bar) Constr. rmsd 2.96173e+02 9.11857e-02 1.96198e-04 DD step 12934499 load imb.: force 19.2% Step Time Lambda 12934500 258690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26803e+03 1.22935e+04 2.22406e+01 4.84115e+01 -9.17053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43874e+04 -1.52956e+04 -1.25756e+05 3.09382e+04 -9.48179e+04 Temperature Pressure (bar) Constr. rmsd 2.95939e+02 2.65263e+01 1.85116e-04 DD step 12934999 load imb.: force 18.8% Step Time Lambda 12935000 258700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91750e+03 1.23202e+04 3.72854e+01 6.61034e+01 -9.09476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48476e+04 -1.52909e+04 -1.25745e+05 3.11408e+04 -9.46042e+04 Temperature Pressure (bar) Constr. rmsd 2.97877e+02 -6.16111e+01 1.92436e-04 DD step 12935499 load imb.: force 18.0% Step Time Lambda 12935500 258710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08304e+03 1.23902e+04 4.48472e+01 5.58270e+01 -9.14541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50675e+04 -1.53586e+04 -1.26306e+05 3.15529e+04 -9.47535e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 9.28401e+01 1.93234e-04 DD step 12935999 load imb.: force 18.2% Step Time Lambda 12936000 258720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91987e+03 1.24806e+04 2.71278e+01 6.96995e+01 -9.12977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48612e+04 -1.52971e+04 -1.25959e+05 3.14923e+04 -9.44664e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 -5.54547e+01 2.17018e-04 DD step 12936499 load imb.: force 19.4% Step Time Lambda 12936500 258730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80480e+03 1.21762e+04 4.04121e+01 7.56928e+01 -9.13449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46102e+04 -1.52625e+04 -1.26120e+05 3.19220e+04 -9.41985e+04 Temperature Pressure (bar) Constr. rmsd 3.05350e+02 -4.79600e+01 2.00310e-04 DD step 12936999 load imb.: force 18.3% Step Time Lambda 12937000 258740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13060e+03 1.20777e+04 3.46127e+01 7.83781e+01 -9.11904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44676e+04 -1.52667e+04 -1.25603e+05 3.13718e+04 -9.42315e+04 Temperature Pressure (bar) Constr. rmsd 3.00087e+02 -3.59976e+01 1.98422e-04 DD step 12937499 load imb.: force 19.6% Step Time Lambda 12937500 258750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95131e+03 1.22730e+04 1.55717e+01 6.39269e+01 -9.11788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44482e+04 -1.50712e+04 -1.25394e+05 3.16084e+04 -9.37860e+04 Temperature Pressure (bar) Constr. rmsd 3.02350e+02 5.52074e+01 1.94651e-04 DD step 12937999 load imb.: force 20.1% Step Time Lambda 12938000 258760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01033e+03 1.23163e+04 3.28616e+01 6.89729e+01 -9.10710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51773e+04 -1.51533e+04 -1.25973e+05 3.12789e+04 -9.46944e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 9.34014e+00 1.98623e-04 DD step 12938499 load imb.: force 18.9% Step Time Lambda 12938500 258770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92881e+03 1.20558e+04 2.87438e+01 3.78768e+01 -9.09150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47942e+04 -1.51943e+04 -1.25852e+05 3.10620e+04 -9.47904e+04 Temperature Pressure (bar) Constr. rmsd 2.97123e+02 7.73014e+01 1.86959e-04 DD step 12938999 load imb.: force 19.5% Step Time Lambda 12939000 258780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03819e+03 1.25288e+04 1.23921e+01 7.14097e+01 -9.15168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53781e+04 -1.51288e+04 -1.26373e+05 3.11864e+04 -9.51863e+04 Temperature Pressure (bar) Constr. rmsd 2.98314e+02 3.79028e+01 2.04430e-04 DD step 12939499 load imb.: force 20.0% Step Time Lambda 12939500 258790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18812e+03 1.23636e+04 2.89512e+01 7.01309e+01 -9.10298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51271e+04 -1.52860e+04 -1.25792e+05 3.15784e+04 -9.42136e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 -6.36086e+00 2.09441e-04 DD step 12939999 load imb.: force 19.4% Step Time Lambda 12940000 258800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00022e+03 1.22211e+04 3.88512e+01 6.05815e+01 -9.08529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52431e+04 -1.54316e+04 -1.26207e+05 3.10989e+04 -9.51080e+04 Temperature Pressure (bar) Constr. rmsd 2.97476e+02 -6.99408e-01 1.94876e-04 DD step 12940499 load imb.: force 19.9% Step Time Lambda 12940500 258810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00784e+03 1.21537e+04 1.77661e+01 8.01373e+01 -9.13385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45288e+04 -1.51194e+04 -1.25727e+05 3.14370e+04 -9.42903e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 7.96456e+01 1.91033e-04 DD step 12940999 load imb.: force 19.2% Step Time Lambda 12941000 258820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01205e+03 1.25632e+04 2.37228e+01 7.63271e+01 -9.08650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57617e+04 -1.54027e+04 -1.26354e+05 3.12631e+04 -9.50911e+04 Temperature Pressure (bar) Constr. rmsd 2.99047e+02 9.42192e+01 1.88919e-04 DD step 12941499 load imb.: force 18.9% Step Time Lambda 12941500 258830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02100e+03 1.23826e+04 3.67404e+01 5.55848e+01 -9.11030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46027e+04 -1.52815e+04 -1.25491e+05 3.13281e+04 -9.41632e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 1.09723e-01 1.95712e-04 DD step 12941999 load imb.: force 17.9% Step Time Lambda 12942000 258840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31090e+03 1.23148e+04 2.81316e+01 4.28622e+01 -9.11423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52426e+04 -1.52307e+04 -1.25919e+05 3.13067e+04 -9.46122e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 -3.22043e+01 1.96377e-04 DD step 12942499 load imb.: force 19.9% Step Time Lambda 12942500 258850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98305e+03 1.22063e+04 2.95533e+01 6.97115e+01 -9.12160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45297e+04 -1.51665e+04 -1.25624e+05 3.18299e+04 -9.37936e+04 Temperature Pressure (bar) Constr. rmsd 3.04469e+02 1.30766e+01 2.11788e-04 DD step 12942999 load imb.: force 16.6% Step Time Lambda 12943000 258860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15386e+03 1.20634e+04 3.77236e+01 5.42534e+01 -9.10696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50434e+04 -1.51830e+04 -1.25987e+05 3.14981e+04 -9.44886e+04 Temperature Pressure (bar) Constr. rmsd 3.01295e+02 -4.68421e+01 1.94418e-04 DD step 12943499 load imb.: force 21.8% Step Time Lambda 12943500 258870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95548e+03 1.23157e+04 4.25625e+01 5.84601e+01 -9.11630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49823e+04 -1.52525e+04 -1.26026e+05 3.16198e+04 -9.44058e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 7.22646e+01 1.98703e-04 DD step 12943999 load imb.: force 18.3% Step Time Lambda 12944000 258880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06882e+03 1.22545e+04 3.88340e+01 6.11163e+01 -9.09676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50932e+04 -1.53920e+04 -1.26029e+05 3.13652e+04 -9.46643e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 -9.58887e+01 1.96810e-04 DD step 12944499 load imb.: force 17.0% Step Time Lambda 12944500 258890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23114e+03 1.23054e+04 3.70142e+01 5.76612e+01 -9.14625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45601e+04 -1.52875e+04 -1.25679e+05 3.13160e+04 -9.43628e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 -7.08849e+01 2.01089e-04 DD step 12944999 load imb.: force 23.5% Step Time Lambda 12945000 258900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96136e+03 1.24216e+04 1.77077e+01 4.70962e+01 -9.13905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48364e+04 -1.52895e+04 -1.26069e+05 3.17920e+04 -9.42768e+04 Temperature Pressure (bar) Constr. rmsd 3.04106e+02 -2.71775e+01 2.19449e-04 DD step 12945499 load imb.: force 20.0% Step Time Lambda 12945500 258910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98110e+03 1.24402e+04 3.39666e+01 4.66723e+01 -9.08384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.62596e+04 -1.54771e+04 -1.27073e+05 3.15539e+04 -9.55192e+04 Temperature Pressure (bar) Constr. rmsd 3.01829e+02 1.29034e+02 2.04556e-04 DD step 12945999 load imb.: force 18.8% Step Time Lambda 12946000 258920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09074e+03 1.22555e+04 2.25788e+01 5.54881e+01 -9.16031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46833e+04 -1.52961e+04 -1.26158e+05 3.11952e+04 -9.49630e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 2.49332e+01 1.82263e-04 DD step 12946499 load imb.: force 17.7% Step Time Lambda 12946500 258930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01694e+03 1.22504e+04 3.64739e+01 5.82966e+01 -9.07506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48285e+04 -1.52401e+04 -1.25457e+05 3.15954e+04 -9.38616e+04 Temperature Pressure (bar) Constr. rmsd 3.02225e+02 9.36070e+01 2.02825e-04 DD step 12946999 load imb.: force 16.9% Step Time Lambda 12947000 258940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17878e+03 1.22668e+04 2.85260e+01 8.52923e+01 -9.13071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47138e+04 -1.52771e+04 -1.25739e+05 3.14233e+04 -9.43155e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 -4.37574e+01 1.98531e-04 DD step 12947499 load imb.: force 18.4% Step Time Lambda 12947500 258950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01065e+03 1.21794e+04 3.51351e+01 5.93095e+01 -9.07663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54331e+04 -1.52713e+04 -1.26186e+05 3.10024e+04 -9.51838e+04 Temperature Pressure (bar) Constr. rmsd 2.96553e+02 8.67601e+01 2.02991e-04 DD step 12947999 load imb.: force 19.3% Step Time Lambda 12948000 258960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14273e+03 1.21811e+04 2.84978e+01 4.62287e+01 -9.11818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48468e+04 -1.52199e+04 -1.25850e+05 3.17175e+04 -9.41324e+04 Temperature Pressure (bar) Constr. rmsd 3.03394e+02 7.47975e+01 2.07027e-04 DD step 12948499 load imb.: force 18.7% Step Time Lambda 12948500 258970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95370e+03 1.20179e+04 3.79689e+01 4.38260e+01 -9.07660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48611e+04 -1.51882e+04 -1.25762e+05 3.13797e+04 -9.43823e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 1.01806e+02 1.96263e-04 DD step 12948999 load imb.: force 19.6% Step Time Lambda 12949000 258980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02431e+03 1.22546e+04 3.25354e+01 8.00287e+01 -9.10115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43740e+04 -1.52370e+04 -1.25231e+05 3.18384e+04 -9.33927e+04 Temperature Pressure (bar) Constr. rmsd 3.04549e+02 1.34582e+02 2.11084e-04 DD step 12949499 load imb.: force 17.4% Step Time Lambda 12949500 258990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94888e+03 1.21942e+04 1.55198e+01 5.65593e+01 -9.10225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.51606e+04 -1.25872e+05 3.14275e+04 -9.44443e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 3.80119e+01 1.91760e-04 DD step 12949999 load imb.: force 18.9% Step Time Lambda 12950000 259000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88887e+03 1.21899e+04 2.00735e+01 6.44214e+01 -9.14598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39414e+04 -1.52197e+04 -1.25458e+05 3.18822e+04 -9.35755e+04 Temperature Pressure (bar) Constr. rmsd 3.04968e+02 -9.26425e+01 2.01786e-04 DD step 12950499 load imb.: force 17.6% Step Time Lambda 12950500 259010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03806e+03 1.20997e+04 2.36594e+01 4.72913e+01 -9.09646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41201e+04 -1.51248e+04 -1.25001e+05 3.14611e+04 -9.35397e+04 Temperature Pressure (bar) Constr. rmsd 3.00940e+02 -3.21625e+01 1.92206e-04 DD step 12950999 load imb.: force 18.2% Step Time Lambda 12951000 259020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19229e+03 1.21840e+04 2.32186e+01 5.76524e+01 -9.12807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41903e+04 -1.53088e+04 -1.25323e+05 3.10872e+04 -9.42354e+04 Temperature Pressure (bar) Constr. rmsd 2.97364e+02 -9.94453e+01 1.91139e-04 DD step 12951499 load imb.: force 18.0% Step Time Lambda 12951500 259030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08055e+03 1.22617e+04 3.34224e+01 5.94033e+01 -9.12061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51765e+04 -1.54064e+04 -1.26354e+05 3.12741e+04 -9.50798e+04 Temperature Pressure (bar) Constr. rmsd 2.99152e+02 -3.68335e+01 1.87365e-04 DD step 12951999 load imb.: force 19.9% Step Time Lambda 12952000 259040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00537e+03 1.24539e+04 3.03206e+01 5.92723e+01 -9.08971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52756e+04 -1.54269e+04 -1.26051e+05 3.15354e+04 -9.45152e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 -5.17366e+01 1.99478e-04 DD step 12952499 load imb.: force 20.3% Step Time Lambda 12952500 259050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04278e+03 1.21048e+04 3.40426e+01 6.32414e+01 -9.09087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48463e+04 -1.52672e+04 -1.25777e+05 3.15557e+04 -9.42217e+04 Temperature Pressure (bar) Constr. rmsd 3.01846e+02 5.89177e+01 1.92806e-04 DD step 12952999 load imb.: force 16.5% Step Time Lambda 12953000 259060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29720e+03 1.21021e+04 4.28667e+01 6.48830e+01 -9.06114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48218e+04 -1.52052e+04 -1.25131e+05 3.16260e+04 -9.35054e+04 Temperature Pressure (bar) Constr. rmsd 3.02518e+02 3.52557e+01 2.01331e-04 DD step 12953499 load imb.: force 19.9% Step Time Lambda 12953500 259070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22512e+03 1.24832e+04 2.69651e+01 8.39954e+01 -9.08770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53018e+04 -1.54478e+04 -1.25807e+05 3.11635e+04 -9.46438e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 -7.66060e-01 2.00230e-04 DD step 12953999 load imb.: force 19.7% Step Time Lambda 12954000 259080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03071e+03 1.22143e+04 2.42499e+01 7.94817e+01 -9.08618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45884e+04 -1.52733e+04 -1.25375e+05 3.11170e+04 -9.42579e+04 Temperature Pressure (bar) Constr. rmsd 2.97649e+02 8.12665e+01 2.01955e-04 DD step 12954499 load imb.: force 16.9% Step Time Lambda 12954500 259090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08304e+03 1.22497e+04 4.22561e+01 6.75464e+01 -9.10370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46402e+04 -1.52489e+04 -1.25483e+05 3.14757e+04 -9.40078e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 -1.37953e+01 1.97359e-04 DD step 12954999 load imb.: force 19.7% Step Time Lambda 12955000 259100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91075e+03 1.22129e+04 3.09952e+01 6.06752e+01 -9.08670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53674e+04 -1.52498e+04 -1.26269e+05 3.12149e+04 -9.50540e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 1.07724e+01 2.03536e-04 DD step 12955499 load imb.: force 19.5% Step Time Lambda 12955500 259110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98675e+03 1.22136e+04 3.92821e+01 5.92387e+01 -9.14225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43597e+04 -1.51211e+04 -1.25604e+05 3.13099e+04 -9.42945e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 -2.08453e+01 1.91926e-04 DD step 12955999 load imb.: force 17.9% Step Time Lambda 12956000 259120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17431e+03 1.21834e+04 2.75824e+01 6.91272e+01 -9.12250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40650e+04 -1.52216e+04 -1.25057e+05 3.13165e+04 -9.37406e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 6.25284e+01 1.97830e-04 DD step 12956499 load imb.: force 19.3% Step Time Lambda 12956500 259130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16578e+03 1.22513e+04 3.77364e+01 7.99280e+01 -9.07826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48469e+04 -1.52495e+04 -1.25344e+05 3.15111e+04 -9.38332e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 -3.09446e+01 1.87357e-04 DD step 12956999 load imb.: force 23.0% Step Time Lambda 12957000 259140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05099e+03 1.22446e+04 3.61655e+01 4.94611e+01 -9.10239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48721e+04 -1.52941e+04 -1.25809e+05 3.12535e+04 -9.45554e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 -1.46617e+01 2.01459e-04 DD step 12957499 load imb.: force 20.4% Step Time Lambda 12957500 259150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99500e+03 1.22827e+04 1.30127e+01 8.20207e+01 -9.08090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53777e+04 -1.52224e+04 -1.26036e+05 3.12922e+04 -9.47441e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 7.34504e+01 1.90078e-04 DD step 12957999 load imb.: force 18.8% Step Time Lambda 12958000 259160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06367e+03 1.24073e+04 4.92417e+01 4.90678e+01 -9.10561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48848e+04 -1.53427e+04 -1.25714e+05 3.13780e+04 -9.43363e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 9.80997e+00 1.94199e-04 DD step 12958499 load imb.: force 20.7% Step Time Lambda 12958500 259170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06426e+03 1.21981e+04 2.17742e+01 7.45790e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45765e+04 -1.52768e+04 -1.25789e+05 3.21061e+04 -9.36826e+04 Temperature Pressure (bar) Constr. rmsd 3.07111e+02 -7.14054e+01 1.89520e-04 DD step 12958999 load imb.: force 20.1% Step Time Lambda 12959000 259180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11880e+03 1.23302e+04 1.75942e+01 5.45919e+01 -9.08572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51577e+04 -1.53854e+04 -1.25879e+05 3.16030e+04 -9.42762e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 4.24955e+01 1.97165e-04 DD step 12959499 load imb.: force 21.3% Step Time Lambda 12959500 259190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11084e+03 1.21718e+04 3.07251e+01 6.20189e+01 -9.06223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49608e+04 -1.52389e+04 -1.25447e+05 3.18011e+04 -9.36455e+04 Temperature Pressure (bar) Constr. rmsd 3.04193e+02 9.39290e+01 2.04732e-04 DD step 12959999 load imb.: force 18.2% Step Time Lambda 12960000 259200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13485e+03 1.23168e+04 2.04425e+01 5.04335e+01 -9.01639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56179e+04 -1.53850e+04 -1.25644e+05 3.09464e+04 -9.46979e+04 Temperature Pressure (bar) Constr. rmsd 2.96017e+02 -2.18729e+00 1.89646e-04 DD step 12960499 load imb.: force 19.9% Step Time Lambda 12960500 259210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04842e+03 1.22842e+04 4.90699e+01 7.23167e+01 -9.08319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50156e+04 -1.52654e+04 -1.25659e+05 3.10823e+04 -9.45766e+04 Temperature Pressure (bar) Constr. rmsd 2.97317e+02 6.94404e+01 1.95118e-04 DD step 12960999 load imb.: force 18.7% Step Time Lambda 12961000 259220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01124e+03 1.23567e+04 1.99067e+01 6.36210e+01 -9.05036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54459e+04 -1.53805e+04 -1.25878e+05 3.14660e+04 -9.44125e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 3.64466e+01 1.92680e-04 DD step 12961499 load imb.: force 18.9% Step Time Lambda 12961500 259230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02820e+03 1.22960e+04 2.31924e+01 5.80041e+01 -9.09039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49606e+04 -1.53094e+04 -1.25769e+05 3.14324e+04 -9.43362e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 8.34974e+01 2.02621e-04 DD step 12961999 load imb.: force 21.1% Step Time Lambda 12962000 259240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21371e+03 1.23494e+04 2.84898e+01 1.21486e+02 -9.08867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47414e+04 -1.52825e+04 -1.25198e+05 3.11314e+04 -9.40662e+04 Temperature Pressure (bar) Constr. rmsd 2.97787e+02 4.53104e+01 1.90585e-04 DD step 12962499 load imb.: force 19.1% Step Time Lambda 12962500 259250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19510e+03 1.23568e+04 3.26371e+01 6.07346e+01 -9.09243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48667e+04 -1.53857e+04 -1.25531e+05 3.13887e+04 -9.41427e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 -3.53022e+01 1.96887e-04 DD step 12962999 load imb.: force 20.1% Step Time Lambda 12963000 259260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04600e+03 1.23967e+04 2.17181e+01 6.22370e+01 -9.15662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48156e+04 -1.52988e+04 -1.26154e+05 3.11513e+04 -9.50027e+04 Temperature Pressure (bar) Constr. rmsd 2.97977e+02 -7.06107e+01 1.96645e-04 DD step 12963499 load imb.: force 20.0% Step Time Lambda 12963500 259270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07763e+03 1.21797e+04 2.69782e+01 5.52767e+01 -9.07210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55246e+04 -1.51942e+04 -1.26100e+05 3.16787e+04 -9.44215e+04 Temperature Pressure (bar) Constr. rmsd 3.03022e+02 -2.74436e+01 2.04833e-04 DD step 12963999 load imb.: force 20.6% Step Time Lambda 12964000 259280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00194e+03 1.24814e+04 2.49979e+01 5.89895e+01 -9.11080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53674e+04 -1.52669e+04 -1.26175e+05 3.15453e+04 -9.46296e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 4.70987e+01 2.00936e-04 DD step 12964499 load imb.: force 19.5% Step Time Lambda 12964500 259290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02903e+03 1.21257e+04 1.55484e+01 5.33441e+01 -9.07312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42896e+04 -1.51297e+04 -1.24927e+05 3.12753e+04 -9.36517e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 6.47650e+01 2.02583e-04 DD step 12964999 load imb.: force 17.4% Step Time Lambda 12965000 259300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13057e+03 1.21692e+04 2.83478e+01 7.18950e+01 -9.07521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41953e+04 -1.51330e+04 -1.24680e+05 3.09010e+04 -9.37794e+04 Temperature Pressure (bar) Constr. rmsd 2.95583e+02 4.03665e+01 1.96111e-04 DD step 12965499 load imb.: force 18.3% Step Time Lambda 12965500 259310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37144e+03 1.23003e+04 3.81939e+01 6.56274e+01 -9.07238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52498e+04 -1.53211e+04 -1.25519e+05 3.11642e+04 -9.43549e+04 Temperature Pressure (bar) Constr. rmsd 2.98100e+02 1.39072e+01 2.06235e-04 DD step 12965999 load imb.: force 18.0% Step Time Lambda 12966000 259320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11791e+03 1.23434e+04 3.81128e+01 6.24173e+01 -9.11278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48135e+04 -1.52730e+04 -1.25652e+05 3.13194e+04 -9.43331e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 3.41476e+01 1.91756e-04 DD step 12966499 load imb.: force 19.8% Step Time Lambda 12966500 259330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98016e+03 1.25442e+04 3.41577e+01 3.99234e+01 -9.11299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54452e+04 -1.54516e+04 -1.26428e+05 3.18398e+04 -9.45884e+04 Temperature Pressure (bar) Constr. rmsd 3.04563e+02 6.63371e+01 2.04988e-04 DD step 12966999 load imb.: force 22.4% Step Time Lambda 12967000 259340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16680e+03 1.22190e+04 3.07537e+01 4.48915e+01 -9.10150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49361e+04 -1.53212e+04 -1.25811e+05 3.16933e+04 -9.41176e+04 Temperature Pressure (bar) Constr. rmsd 3.03162e+02 1.05012e+02 1.93855e-04 DD step 12967499 load imb.: force 19.5% Step Time Lambda 12967500 259350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08387e+03 1.24229e+04 2.46696e+01 5.42164e+01 -9.12109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54322e+04 -1.52630e+04 -1.26321e+05 3.14861e+04 -9.48344e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 4.84165e+01 2.03012e-04 DD step 12967999 load imb.: force 21.1% Step Time Lambda 12968000 259360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09774e+03 1.22553e+04 2.15350e+01 7.76402e+01 -9.07993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43968e+04 -1.52833e+04 -1.25027e+05 3.16317e+04 -9.33956e+04 Temperature Pressure (bar) Constr. rmsd 3.02572e+02 -6.38502e+01 1.94992e-04 DD step 12968499 load imb.: force 18.0% Step Time Lambda 12968500 259370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18409e+03 1.22685e+04 2.17484e+01 6.31595e+01 -9.11961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49531e+04 -1.53831e+04 -1.25995e+05 3.12132e+04 -9.47816e+04 Temperature Pressure (bar) Constr. rmsd 2.98569e+02 -5.44842e+01 1.93741e-04 DD step 12968999 load imb.: force 18.5% Step Time Lambda 12969000 259380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99832e+03 1.23507e+04 2.13144e+01 7.02873e+01 -9.12091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46485e+04 -1.53326e+04 -1.25750e+05 3.14380e+04 -9.43116e+04 Temperature Pressure (bar) Constr. rmsd 3.00720e+02 -7.51044e+01 2.03085e-04 DD step 12969499 load imb.: force 19.0% Step Time Lambda 12969500 259390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14138e+03 1.21884e+04 2.37130e+01 5.63235e+01 -9.12406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46572e+04 -1.52044e+04 -1.25692e+05 3.09703e+04 -9.47220e+04 Temperature Pressure (bar) Constr. rmsd 2.96246e+02 7.53377e+01 2.00792e-04 DD step 12969999 load imb.: force 19.4% Step Time Lambda 12970000 259400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24478e+03 1.24997e+04 3.70029e+01 5.92547e+01 -9.08619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55624e+04 -1.53832e+04 -1.25967e+05 3.14640e+04 -9.45027e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 1.62232e+00 1.97530e-04 DD step 12970499 load imb.: force 19.2% Step Time Lambda 12970500 259410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22316e+03 1.22873e+04 2.48272e+01 5.31762e+01 -9.06501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.53501e+04 -1.25135e+05 3.09867e+04 -9.41481e+04 Temperature Pressure (bar) Constr. rmsd 2.96403e+02 -1.65465e+01 1.91359e-04 DD step 12970999 load imb.: force 17.0% Step Time Lambda 12971000 259420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97807e+03 1.22621e+04 2.48000e+01 7.13859e+01 -9.16888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48068e+04 -1.52160e+04 -1.26375e+05 3.09972e+04 -9.53781e+04 Temperature Pressure (bar) Constr. rmsd 2.96503e+02 1.54719e+01 2.03423e-04 DD step 12971499 load imb.: force 17.4% Step Time Lambda 12971500 259430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13152e+03 1.20773e+04 3.17564e+01 6.97742e+01 -9.13468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47900e+04 -1.51565e+04 -1.25983e+05 3.16593e+04 -9.43236e+04 Temperature Pressure (bar) Constr. rmsd 3.02837e+02 -1.15261e+01 1.93214e-04 DD step 12971999 load imb.: force 21.1% Step Time Lambda 12972000 259440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19905e+03 1.23019e+04 4.11841e+01 5.60947e+01 -9.14931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54001e+04 -1.52862e+04 -1.26581e+05 3.14569e+04 -9.51242e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 8.93473e+00 1.92494e-04 DD step 12972499 load imb.: force 19.2% Step Time Lambda 12972500 259450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05946e+03 1.23240e+04 2.65731e+01 4.89565e+01 -9.13272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46977e+04 -1.51548e+04 -1.25721e+05 3.17846e+04 -9.39362e+04 Temperature Pressure (bar) Constr. rmsd 3.04035e+02 -1.58257e+01 2.02786e-04 DD step 12972999 load imb.: force 19.7% Step Time Lambda 12973000 259460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06742e+03 1.23235e+04 2.76560e+01 5.41767e+01 -9.10025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46667e+04 -1.52929e+04 -1.25489e+05 3.09780e+04 -9.45114e+04 Temperature Pressure (bar) Constr. rmsd 2.96319e+02 -3.01323e+01 1.81898e-04 DD step 12973499 load imb.: force 18.6% Step Time Lambda 12973500 259470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99269e+03 1.24193e+04 2.46218e+01 6.98089e+01 -9.10321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48092e+04 -1.52389e+04 -1.25574e+05 3.14075e+04 -9.41663e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 9.59334e+01 1.95165e-04 DD step 12973999 load imb.: force 17.0% Step Time Lambda 12974000 259480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02385e+03 1.23456e+04 2.65595e+01 6.68261e+01 -9.07492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50607e+04 -1.53718e+04 -1.25719e+05 3.13106e+04 -9.44083e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 2.50515e+01 1.90602e-04 DD step 12974499 load imb.: force 20.2% Step Time Lambda 12974500 259490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19900e+03 1.22970e+04 1.37692e+01 4.65889e+01 -9.20056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42490e+04 -1.52123e+04 -1.25911e+05 3.16346e+04 -9.42759e+04 Temperature Pressure (bar) Constr. rmsd 3.02601e+02 -3.46063e+01 1.95961e-04 DD step 12974999 load imb.: force 20.6% Step Time Lambda 12975000 259500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06670e+03 1.23478e+04 2.79941e+01 5.92602e+01 -9.11689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45153e+04 -1.52250e+04 -1.25407e+05 3.12937e+04 -9.41138e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 -2.30643e+01 1.88063e-04 DD step 12975499 load imb.: force 21.2% Step Time Lambda 12975500 259510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16887e+03 1.22571e+04 2.66988e+01 6.95582e+01 -9.10460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46647e+04 -1.50417e+04 -1.25230e+05 3.18083e+04 -9.34219e+04 Temperature Pressure (bar) Constr. rmsd 3.04262e+02 -3.57681e+01 2.05719e-04 DD step 12975999 load imb.: force 17.5% Step Time Lambda 12976000 259520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16623e+03 1.24811e+04 3.25265e+01 6.18634e+01 -9.09173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49947e+04 -1.54134e+04 -1.25584e+05 3.18278e+04 -9.37558e+04 Temperature Pressure (bar) Constr. rmsd 3.04449e+02 -2.13176e+01 1.97531e-04 DD step 12976499 load imb.: force 22.1% Step Time Lambda 12976500 259530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03028e+03 1.21762e+04 2.21391e+01 6.38698e+01 -9.12396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45082e+04 -1.51763e+04 -1.25632e+05 3.17478e+04 -9.38838e+04 Temperature Pressure (bar) Constr. rmsd 3.03683e+02 -5.98465e+01 1.93078e-04 DD step 12976999 load imb.: force 16.6% Step Time Lambda 12977000 259540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06866e+03 1.24010e+04 2.69702e+01 6.55231e+01 -9.14167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47110e+04 -1.54944e+04 -1.26060e+05 3.14976e+04 -9.45624e+04 Temperature Pressure (bar) Constr. rmsd 3.01289e+02 2.12865e-01 2.06183e-04 DD step 12977499 load imb.: force 21.1% Step Time Lambda 12977500 259550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11767e+03 1.23385e+04 1.43084e+01 7.98302e+01 -9.16432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47132e+04 -1.53215e+04 -1.26128e+05 3.14184e+04 -9.47091e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 -3.26062e+01 1.92380e-04 DD step 12977999 load imb.: force 19.6% Step Time Lambda 12978000 259560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02056e+03 1.22922e+04 3.10350e+01 4.42482e+01 -9.18174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48022e+04 -1.52839e+04 -1.26515e+05 3.14410e+04 -9.50745e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 -1.29137e+02 1.92020e-04 DD step 12978499 load imb.: force 17.3% Step Time Lambda 12978500 259570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95100e+03 1.20208e+04 2.75868e+01 4.95961e+01 -9.15116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45571e+04 -1.52082e+04 -1.26228e+05 3.11789e+04 -9.50489e+04 Temperature Pressure (bar) Constr. rmsd 2.98242e+02 -1.23011e+02 1.87625e-04 DD step 12978999 load imb.: force 16.8% Step Time Lambda 12979000 259580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22585e+03 1.23098e+04 3.13777e+01 7.03514e+01 -9.11592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47753e+04 -1.50912e+04 -1.25388e+05 3.09922e+04 -9.43962e+04 Temperature Pressure (bar) Constr. rmsd 2.96455e+02 -1.15259e+02 1.94437e-04 DD step 12979499 load imb.: force 18.2% Step Time Lambda 12979500 259590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96571e+03 1.24243e+04 2.83153e+01 6.63110e+01 -9.18408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43326e+04 -1.53178e+04 -1.26007e+05 3.14286e+04 -9.45780e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 -2.05835e+01 1.92958e-04 DD step 12979999 load imb.: force 17.5% Step Time Lambda 12980000 259600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10584e+03 1.20777e+04 4.84429e+01 7.08508e+01 -9.10036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45435e+04 -1.52336e+04 -1.25478e+05 3.14052e+04 -9.40727e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 -6.04822e+01 1.95812e-04 DD step 12980499 load imb.: force 23.9% Step Time Lambda 12980500 259610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22718e+03 1.22165e+04 4.50184e+01 5.15599e+01 -9.09675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45084e+04 -1.53892e+04 -1.25325e+05 3.13692e+04 -9.39556e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 -6.02830e+01 1.97771e-04 DD step 12980999 load imb.: force 17.3% Step Time Lambda 12981000 259620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21542e+03 1.25384e+04 3.30105e+01 7.56129e+01 -9.14905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49623e+04 -1.53096e+04 -1.25900e+05 3.11340e+04 -9.47659e+04 Temperature Pressure (bar) Constr. rmsd 2.97812e+02 -1.40456e+01 2.03606e-04 DD step 12981499 load imb.: force 18.6% Step Time Lambda 12981500 259630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21352e+03 1.24887e+04 2.28207e+01 7.32090e+01 -9.08305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51655e+04 -1.55004e+04 -1.25698e+05 3.16844e+04 -9.40136e+04 Temperature Pressure (bar) Constr. rmsd 3.03077e+02 -9.73348e+01 1.90894e-04 DD step 12981999 load imb.: force 19.0% Step Time Lambda 12982000 259640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10761e+03 1.22851e+04 2.68889e+01 7.23715e+01 -9.08751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49002e+04 -1.52778e+04 -1.25561e+05 3.13027e+04 -9.42585e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 -3.21155e+00 1.96527e-04 DD step 12982499 load imb.: force 18.1% Step Time Lambda 12982500 259650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22522e+03 1.23185e+04 3.13461e+01 6.02568e+01 -9.08881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52117e+04 -1.53910e+04 -1.25856e+05 3.14070e+04 -9.44486e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 -3.67275e+00 2.10610e-04 DD step 12982999 load imb.: force 20.3% Step Time Lambda 12983000 259660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05112e+03 1.22835e+04 3.06473e+01 6.58133e+01 -9.06814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48487e+04 -1.52056e+04 -1.25305e+05 3.14213e+04 -9.38834e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 -1.00464e+02 1.92750e-04 DD step 12983499 load imb.: force 18.7% Step Time Lambda 12983500 259670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09006e+03 1.23960e+04 2.85065e+01 7.42735e+01 -9.14154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52571e+04 -1.54097e+04 -1.26493e+05 3.13804e+04 -9.51129e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 4.98850e+01 1.84424e-04 DD step 12983999 load imb.: force 18.3% Step Time Lambda 12984000 259680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00761e+03 1.22146e+04 3.47713e+01 6.78129e+01 -9.13808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42010e+04 -1.53099e+04 -1.25567e+05 3.10728e+04 -9.44941e+04 Temperature Pressure (bar) Constr. rmsd 2.97226e+02 -7.42245e+01 1.88408e-04 DD step 12984499 load imb.: force 16.4% Step Time Lambda 12984500 259690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93754e+03 1.21588e+04 3.46537e+01 5.67419e+01 -9.07906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50283e+04 -1.52036e+04 -1.25835e+05 3.15652e+04 -9.42695e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 -1.52532e+01 2.12565e-04 DD step 12984999 load imb.: force 19.3% Step Time Lambda 12985000 259700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96255e+03 1.24692e+04 2.51465e+01 7.73310e+01 -9.11243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48852e+04 -1.52772e+04 -1.25753e+05 3.09172e+04 -9.48353e+04 Temperature Pressure (bar) Constr. rmsd 2.95738e+02 -1.38106e+01 1.94641e-04 DD step 12985499 load imb.: force 20.7% Step Time Lambda 12985500 259710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99080e+03 1.22373e+04 3.38060e+01 8.95762e+01 -9.09966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46310e+04 -1.52208e+04 -1.25497e+05 3.15294e+04 -9.39674e+04 Temperature Pressure (bar) Constr. rmsd 3.01594e+02 2.70576e+01 1.91872e-04 DD step 12985999 load imb.: force 20.4% Step Time Lambda 12986000 259720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12653e+03 1.23449e+04 3.83396e+01 6.26139e+01 -9.11190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50413e+04 -1.53256e+04 -1.25914e+05 3.14051e+04 -9.45084e+04 Temperature Pressure (bar) Constr. rmsd 3.00405e+02 -3.34371e+01 2.03666e-04 DD step 12986499 load imb.: force 20.2% Step Time Lambda 12986500 259730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04207e+03 1.23825e+04 4.05868e+01 7.73383e+01 -9.14509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44995e+04 -1.52440e+04 -1.25652e+05 3.08728e+04 -9.47791e+04 Temperature Pressure (bar) Constr. rmsd 2.95314e+02 -1.32802e+01 2.00207e-04 DD step 12986999 load imb.: force 22.1% Step Time Lambda 12987000 259740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14038e+03 1.24492e+04 2.17181e+01 6.78215e+01 -9.12025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50816e+04 -1.53626e+04 -1.25967e+05 3.13530e+04 -9.46145e+04 Temperature Pressure (bar) Constr. rmsd 2.99907e+02 7.06539e+01 1.91667e-04 DD step 12987499 load imb.: force 23.1% Step Time Lambda 12987500 259750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90115e+03 1.25253e+04 3.12890e+01 6.58654e+01 -9.14122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49793e+04 -1.54845e+04 -1.26352e+05 3.16453e+04 -9.47072e+04 Temperature Pressure (bar) Constr. rmsd 3.02702e+02 3.12432e+01 2.01769e-04 DD step 12987999 load imb.: force 17.8% Step Time Lambda 12988000 259760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08863e+03 1.22575e+04 3.10270e+01 7.02591e+01 -9.06874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49030e+04 -1.53246e+04 -1.25468e+05 3.14499e+04 -9.40177e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 1.05600e+02 1.91728e-04 DD step 12988499 load imb.: force 19.3% Step Time Lambda 12988500 259770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00770e+03 1.23074e+04 1.19763e+01 5.79568e+01 -9.11638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44989e+04 -1.53216e+04 -1.25599e+05 3.18038e+04 -9.37954e+04 Temperature Pressure (bar) Constr. rmsd 3.04219e+02 -2.84015e+01 1.92417e-04 DD step 12988999 load imb.: force 19.3% Step Time Lambda 12989000 259780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98334e+03 1.21728e+04 2.32738e+01 8.48545e+01 -9.05337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53042e+04 -1.52729e+04 -1.25847e+05 3.17394e+04 -9.41071e+04 Temperature Pressure (bar) Constr. rmsd 3.03603e+02 8.83243e+01 1.88908e-04 DD step 12989499 load imb.: force 21.6% Step Time Lambda 12989500 259790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12991e+03 1.21859e+04 2.45628e+01 5.29990e+01 -9.07597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47288e+04 -1.52903e+04 -1.25385e+05 3.14163e+04 -9.39691e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -1.89506e+01 1.93264e-04 DD step 12989999 load imb.: force 19.7% Step Time Lambda 12990000 259800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12483e+03 1.21672e+04 4.57215e+01 4.99762e+01 -9.12465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46893e+04 -1.53037e+04 -1.25852e+05 3.15846e+04 -9.42672e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 7.00412e+01 1.93234e-04 DD step 12990499 load imb.: force 19.5% Step Time Lambda 12990500 259810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18039e+03 1.21023e+04 2.66141e+01 7.97731e+01 -9.11807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51270e+04 -1.53133e+04 -1.26232e+05 3.14442e+04 -9.47875e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 9.83217e+00 1.96865e-04 DD step 12990999 load imb.: force 17.2% Step Time Lambda 12991000 259820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19433e+03 1.20012e+04 1.57569e+01 4.71331e+01 -9.15265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43565e+04 -1.52378e+04 -1.25862e+05 3.10313e+04 -9.48311e+04 Temperature Pressure (bar) Constr. rmsd 2.96830e+02 1.60754e+01 1.90876e-04 DD step 12991499 load imb.: force 18.1% Step Time Lambda 12991500 259830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99041e+03 1.22401e+04 2.13292e+01 7.43753e+01 -9.08081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51433e+04 -1.52222e+04 -1.25847e+05 3.14858e+04 -9.43615e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 7.92741e+01 1.93862e-04 DD step 12991999 load imb.: force 18.0% Step Time Lambda 12992000 259840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05818e+03 1.23008e+04 3.10855e+01 4.53548e+01 -9.11322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52527e+04 -1.53100e+04 -1.26260e+05 3.12956e+04 -9.49639e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 9.81814e+01 1.95357e-04 DD step 12992499 load imb.: force 18.0% Step Time Lambda 12992500 259850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16608e+03 1.22731e+04 3.54500e+01 5.50553e+01 -9.13956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51642e+04 -1.54115e+04 -1.26442e+05 3.12411e+04 -9.52006e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 -7.96618e+00 1.90044e-04 DD step 12992999 load imb.: force 18.7% Step Time Lambda 12993000 259860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99279e+03 1.22970e+04 2.60068e+01 8.17547e+01 -9.12030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46337e+04 -1.53709e+04 -1.25810e+05 3.13476e+04 -9.44625e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 6.71854e+01 1.91955e-04 DD step 12993499 load imb.: force 19.0% Step Time Lambda 12993500 259870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07040e+03 1.21275e+04 2.27762e+01 4.58491e+01 -9.08243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48112e+04 -1.52159e+04 -1.25585e+05 3.11271e+04 -9.44579e+04 Temperature Pressure (bar) Constr. rmsd 2.97745e+02 -1.81075e+01 1.98652e-04 DD step 12993999 load imb.: force 19.5% Step Time Lambda 12994000 259880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79933e+03 1.23115e+04 4.10182e+01 6.28120e+01 -9.10417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49696e+04 -1.51787e+04 -1.25975e+05 3.12504e+04 -9.47250e+04 Temperature Pressure (bar) Constr. rmsd 2.98926e+02 3.47626e+01 2.01652e-04 DD step 12994499 load imb.: force 22.3% Step Time Lambda 12994500 259890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88311e+03 1.22224e+04 2.89708e+01 6.50688e+01 -9.09094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52232e+04 -1.52294e+04 -1.26163e+05 3.15198e+04 -9.46428e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 -1.95880e+01 1.94192e-04 DD step 12994999 load imb.: force 16.4% Step Time Lambda 12995000 259900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01277e+03 1.21435e+04 3.68242e+01 6.00924e+01 -9.13633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43279e+04 -1.51472e+04 -1.25585e+05 3.13995e+04 -9.41856e+04 Temperature Pressure (bar) Constr. rmsd 3.00352e+02 -1.59876e+01 2.01962e-04 DD step 12995499 load imb.: force 19.4% Step Time Lambda 12995500 259910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24396e+03 1.24840e+04 2.77973e+01 7.68444e+01 -9.12283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51638e+04 -1.54124e+04 -1.25972e+05 3.09804e+04 -9.49914e+04 Temperature Pressure (bar) Constr. rmsd 2.96342e+02 -3.48379e+01 1.88414e-04 DD step 12995999 load imb.: force 20.1% Step Time Lambda 12996000 259920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01533e+03 1.21645e+04 1.34872e+01 7.68758e+01 -9.11925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49688e+04 -1.51191e+04 -1.26010e+05 3.13805e+04 -9.46297e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 -1.30686e+01 1.88994e-04 DD step 12996499 load imb.: force 19.4% Step Time Lambda 12996500 259930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05467e+03 1.23218e+04 2.73368e+01 7.52501e+01 -9.12785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53426e+04 -1.53130e+04 -1.26455e+05 3.14529e+04 -9.50021e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 -4.32045e+01 1.86336e-04 DD step 12996999 load imb.: force 19.5% Step Time Lambda 12997000 259940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11864e+03 1.22847e+04 3.50966e+01 6.51270e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44548e+04 -1.52518e+04 -1.25480e+05 3.11061e+04 -9.43735e+04 Temperature Pressure (bar) Constr. rmsd 2.97545e+02 -7.70109e+00 1.88202e-04 DD step 12997499 load imb.: force 19.3% Step Time Lambda 12997500 259950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97037e+03 1.25356e+04 3.40538e+01 7.77431e+01 -9.16478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51279e+04 -1.53208e+04 -1.26479e+05 3.14344e+04 -9.50443e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 4.05922e+01 2.15370e-04 DD step 12997999 load imb.: force 18.0% Step Time Lambda 12998000 259960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13609e+03 1.22940e+04 3.14035e+01 6.45999e+01 -9.11921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52565e+04 -1.52518e+04 -1.26174e+05 3.12434e+04 -9.49310e+04 Temperature Pressure (bar) Constr. rmsd 2.98859e+02 1.06146e+02 1.99805e-04 DD step 12998499 load imb.: force 19.3% Step Time Lambda 12998500 259970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13355e+03 1.23448e+04 3.44385e+01 5.16113e+01 -9.08491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48605e+04 -1.53943e+04 -1.25540e+05 3.13186e+04 -9.42209e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 -4.58983e+01 2.00721e-04 DD step 12998999 load imb.: force 16.0% Step Time Lambda 12999000 259980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18365e+03 1.22165e+04 1.62107e+01 5.12840e+01 -9.07094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51458e+04 -1.54419e+04 -1.25829e+05 3.14832e+04 -9.43462e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 5.63573e+01 2.05430e-04 DD step 12999499 load imb.: force 17.1% Step Time Lambda 12999500 259990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15332e+03 1.22025e+04 2.75432e+01 7.40033e+01 -9.04829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43624e+04 -1.52150e+04 -1.24603e+05 3.11633e+04 -9.34397e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 8.50368e+01 1.94693e-04 DD step 12999999 load imb.: force 22.4% Step Time Lambda 13000000 260000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13990e+03 1.24951e+04 1.51331e+01 8.69406e+01 -9.12145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51742e+04 -1.52830e+04 -1.25935e+05 3.13303e+04 -9.46043e+04 Temperature Pressure (bar) Constr. rmsd 2.99689e+02 5.40791e+01 2.01300e-04 DD step 13000499 load imb.: force 19.3% Step Time Lambda 13000500 260010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14625e+03 1.21642e+04 4.27648e+01 4.44253e+01 -9.19687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39889e+04 -1.50206e+04 -1.25581e+05 3.13769e+04 -9.42037e+04 Temperature Pressure (bar) Constr. rmsd 3.00135e+02 -6.89391e+01 2.10343e-04 DD step 13000999 load imb.: force 25.3% Step Time Lambda 13001000 260020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25498e+03 1.23096e+04 2.42240e+01 5.40015e+01 -9.11946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51531e+04 -1.53788e+04 -1.26084e+05 3.14846e+04 -9.45992e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 -1.55053e+00 2.00944e-04 DD step 13001499 load imb.: force 17.2% Step Time Lambda 13001500 260030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25242e+03 1.22365e+04 2.44774e+01 6.27131e+01 -9.12604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45942e+04 -1.52516e+04 -1.25530e+05 3.13955e+04 -9.41346e+04 Temperature Pressure (bar) Constr. rmsd 3.00314e+02 1.51553e+01 1.97291e-04 DD step 13001999 load imb.: force 19.0% Step Time Lambda 13002000 260040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02692e+03 1.23932e+04 2.69316e+01 8.18421e+01 -9.14632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53896e+04 -1.51986e+04 -1.26522e+05 3.12409e+04 -9.52816e+04 Temperature Pressure (bar) Constr. rmsd 2.98834e+02 -4.55690e+01 1.98935e-04 DD step 13002499 load imb.: force 21.5% Step Time Lambda 13002500 260050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04371e+03 1.21654e+04 2.95388e+01 6.78548e+01 -9.15398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53355e+04 -1.52757e+04 -1.26844e+05 3.14012e+04 -9.54432e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 4.46348e+01 1.92164e-04 DD step 13002999 load imb.: force 19.1% Step Time Lambda 13003000 260060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06737e+03 1.24995e+04 2.08642e+01 5.63198e+01 -9.10971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53881e+04 -1.54500e+04 -1.26291e+05 3.05018e+04 -9.57894e+04 Temperature Pressure (bar) Constr. rmsd 2.91765e+02 5.76952e+00 2.00381e-04 DD step 13003499 load imb.: force 17.0% Step Time Lambda 13003500 260070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08911e+03 1.22364e+04 3.64156e+01 5.65023e+01 -9.10355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50607e+04 -1.52063e+04 -1.25884e+05 3.11627e+04 -9.47214e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 -1.33940e+01 1.95572e-04 DD step 13003999 load imb.: force 19.4% Step Time Lambda 13004000 260080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14600e+03 1.24263e+04 2.90073e+01 4.64234e+01 -9.08695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47970e+04 -1.54419e+04 -1.25461e+05 3.15644e+04 -9.38961e+04 Temperature Pressure (bar) Constr. rmsd 3.01929e+02 1.63532e+01 1.97549e-04 DD step 13004499 load imb.: force 21.7% Step Time Lambda 13004500 260090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13228e+03 1.20644e+04 2.80370e+01 8.18329e+01 -9.10608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47944e+04 -1.52727e+04 -1.25821e+05 3.07921e+04 -9.50292e+04 Temperature Pressure (bar) Constr. rmsd 2.94542e+02 9.10210e+01 1.86813e-04 DD step 13004999 load imb.: force 19.5% Step Time Lambda 13005000 260100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17603e+03 1.22616e+04 3.29077e+01 7.46812e+01 -9.12766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48130e+04 -1.52392e+04 -1.25784e+05 3.11535e+04 -9.46300e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 1.03860e+02 1.90675e-04 DD step 13005499 load imb.: force 17.2% Step Time Lambda 13005500 260110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11901e+03 1.22498e+04 2.99438e+01 9.02341e+01 -9.12724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42413e+04 -1.51411e+04 -1.25166e+05 3.11516e+04 -9.40142e+04 Temperature Pressure (bar) Constr. rmsd 2.97981e+02 3.07583e+00 1.97891e-04 DD step 13005999 load imb.: force 18.7% Step Time Lambda 13006000 260120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79279e+03 1.21973e+04 2.78055e+01 7.43801e+01 -9.12181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53157e+04 -1.51719e+04 -1.26613e+05 3.15009e+04 -9.51125e+04 Temperature Pressure (bar) Constr. rmsd 3.01321e+02 2.70867e+01 1.97885e-04 DD step 13006499 load imb.: force 18.4% Step Time Lambda 13006500 260130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90631e+03 1.20824e+04 1.87035e+01 5.71292e+01 -9.06836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47456e+04 -1.51324e+04 -1.25497e+05 3.13161e+04 -9.41809e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 -3.24902e+01 1.91631e-04 DD step 13006999 load imb.: force 17.8% Step Time Lambda 13007000 260140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00054e+03 1.20965e+04 2.36589e+01 5.95074e+01 -9.08484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45494e+04 -1.52213e+04 -1.25439e+05 3.12693e+04 -9.41696e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 1.53825e+01 2.02198e-04 DD step 13007499 load imb.: force 19.4% Step Time Lambda 13007500 260150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10995e+03 1.23707e+04 3.95384e+01 6.46820e+01 -9.09278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52582e+04 -1.54361e+04 -1.26037e+05 3.09317e+04 -9.51054e+04 Temperature Pressure (bar) Constr. rmsd 2.95877e+02 5.35651e+01 1.98143e-04 DD step 13007999 load imb.: force 19.2% Step Time Lambda 13008000 260160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03990e+03 1.24215e+04 2.58888e+01 6.07261e+01 -9.12139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49918e+04 -1.53890e+04 -1.26047e+05 3.13913e+04 -9.46554e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 2.83509e+01 2.01413e-04 DD step 13008499 load imb.: force 19.6% Step Time Lambda 13008500 260170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06001e+03 1.22632e+04 2.75287e+01 6.39171e+01 -9.09464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48512e+04 -1.51991e+04 -1.25582e+05 3.13296e+04 -9.42525e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 -7.07609e+01 2.03623e-04 DD step 13008999 load imb.: force 17.6% Step Time Lambda 13009000 260180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93506e+03 1.23754e+04 2.66045e+01 6.12827e+01 -9.12406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51119e+04 -1.52892e+04 -1.26243e+05 3.18250e+04 -9.44184e+04 Temperature Pressure (bar) Constr. rmsd 3.04421e+02 5.25310e+01 2.02303e-04 DD step 13009499 load imb.: force 17.8% Step Time Lambda 13009500 260190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25549e+03 1.23012e+04 3.55141e+01 7.35184e+01 -9.12392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44963e+04 -1.53943e+04 -1.25464e+05 3.11647e+04 -9.42993e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 -7.61486e+01 1.97862e-04 DD step 13009999 load imb.: force 20.9% Step Time Lambda 13010000 260200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11590e+03 1.24197e+04 1.44194e+01 5.96536e+01 -9.13118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53023e+04 -1.53456e+04 -1.26350e+05 3.10970e+04 -9.52530e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 -1.92080e+01 1.94272e-04 DD step 13010499 load imb.: force 18.8% Step Time Lambda 13010500 260210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08311e+03 1.22565e+04 3.19307e+01 6.12080e+01 -9.09667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46563e+04 -1.52735e+04 -1.25464e+05 3.15565e+04 -9.39072e+04 Temperature Pressure (bar) Constr. rmsd 3.01854e+02 1.44804e+01 1.99226e-04 DD step 13010999 load imb.: force 18.9% Step Time Lambda 13011000 260220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96787e+03 1.19685e+04 2.25147e+01 5.74498e+01 -9.10314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45510e+04 -1.52343e+04 -1.25800e+05 3.13787e+04 -9.44216e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 -2.66360e+01 2.00224e-04 DD step 13011499 load imb.: force 18.3% Step Time Lambda 13011500 260230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89313e+03 1.23845e+04 3.45061e+01 4.71240e+01 -9.12883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50107e+04 -1.52798e+04 -1.26220e+05 3.10997e+04 -9.51198e+04 Temperature Pressure (bar) Constr. rmsd 2.97484e+02 -5.80197e+01 2.03448e-04 DD step 13011999 load imb.: force 22.4% Step Time Lambda 13012000 260240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13287e+03 1.24820e+04 4.39367e+01 6.02762e+01 -9.13139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45811e+04 -1.54552e+04 -1.25631e+05 3.10215e+04 -9.46096e+04 Temperature Pressure (bar) Constr. rmsd 2.96736e+02 -7.30758e+01 2.00816e-04 DD step 13012499 load imb.: force 19.0% Step Time Lambda 13012500 260250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07467e+03 1.20936e+04 1.88701e+01 7.55022e+01 -9.10436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46218e+04 -1.52065e+04 -1.25609e+05 3.14043e+04 -9.42049e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 -9.34146e+01 2.07312e-04 DD step 13012999 load imb.: force 19.8% Step Time Lambda 13013000 260260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04891e+03 1.23362e+04 3.96895e+01 8.24284e+01 -9.08640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49250e+04 -1.53380e+04 -1.25620e+05 3.13323e+04 -9.42874e+04 Temperature Pressure (bar) Constr. rmsd 2.99709e+02 3.06858e+01 2.09634e-04 DD step 13013499 load imb.: force 18.0% Step Time Lambda 13013500 260270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00958e+03 1.21946e+04 1.81624e+01 4.84357e+01 -9.10588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50782e+04 -1.52814e+04 -1.26148e+05 3.11494e+04 -9.49981e+04 Temperature Pressure (bar) Constr. rmsd 2.97960e+02 1.64778e+00 1.95802e-04 DD step 13013999 load imb.: force 17.7% Step Time Lambda 13014000 260280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92892e+03 1.22797e+04 2.98314e+01 8.43473e+01 -9.06581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50625e+04 -1.53307e+04 -1.25729e+05 3.12951e+04 -9.44334e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 8.42187e+00 1.95176e-04 DD step 13014499 load imb.: force 23.2% Step Time Lambda 13014500 260290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08997e+03 1.25310e+04 1.78742e+01 6.45963e+01 -9.12822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57658e+04 -1.55139e+04 -1.26859e+05 3.15136e+04 -9.53449e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 2.59424e+01 2.02703e-04 DD step 13014999 load imb.: force 21.1% Step Time Lambda 13015000 260300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01021e+03 1.27348e+04 1.71379e+01 4.91832e+01 -9.08348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56252e+04 -1.53957e+04 -1.26044e+05 3.09233e+04 -9.51212e+04 Temperature Pressure (bar) Constr. rmsd 2.95796e+02 5.69650e+01 1.94341e-04 DD step 13015499 load imb.: force 17.6% Step Time Lambda 13015500 260310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97921e+03 1.22413e+04 3.43553e+01 6.49212e+01 -9.12117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45400e+04 -1.52955e+04 -1.25728e+05 3.13127e+04 -9.44148e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 -8.34141e+01 1.95711e-04 DD step 13015999 load imb.: force 19.1% Step Time Lambda 13016000 260320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25261e+03 1.22354e+04 1.86919e+01 4.81873e+01 -9.07534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49614e+04 -1.52457e+04 -1.25406e+05 3.15656e+04 -9.38400e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 5.99363e+01 1.96100e-04 DD step 13016499 load imb.: force 17.9% Step Time Lambda 13016500 260330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03574e+03 1.22651e+04 2.95491e+01 6.69370e+01 -9.05982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52236e+04 -1.53745e+04 -1.25799e+05 3.12851e+04 -9.45138e+04 Temperature Pressure (bar) Constr. rmsd 2.99258e+02 1.13148e+02 1.92767e-04 DD step 13016999 load imb.: force 20.8% Step Time Lambda 13017000 260340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31771e+03 1.23836e+04 2.19752e+01 5.30889e+01 -9.09103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54825e+04 -1.53510e+04 -1.25967e+05 3.22087e+04 -9.37588e+04 Temperature Pressure (bar) Constr. rmsd 3.08092e+02 -8.30115e+01 2.03365e-04 DD step 13017499 load imb.: force 19.5% Step Time Lambda 13017500 260350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11957e+03 1.24641e+04 2.17097e+01 7.15076e+01 -9.13929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55961e+04 -1.52827e+04 -1.26595e+05 3.20405e+04 -9.45543e+04 Temperature Pressure (bar) Constr. rmsd 3.06483e+02 5.53504e+01 1.99691e-04 DD step 13017999 load imb.: force 19.8% Step Time Lambda 13018000 260360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12598e+03 1.24071e+04 2.10460e+01 6.31254e+01 -9.08246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55220e+04 -1.54522e+04 -1.26181e+05 3.14379e+04 -9.47436e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 -7.47337e+00 1.92699e-04 DD step 13018499 load imb.: force 21.5% Step Time Lambda 13018500 260370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00042e+03 1.23804e+04 2.05363e+01 5.95118e+01 -9.12575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52867e+04 -1.53330e+04 -1.26416e+05 3.16748e+04 -9.47415e+04 Temperature Pressure (bar) Constr. rmsd 3.02985e+02 5.87058e+01 1.87314e-04 DD step 13018999 load imb.: force 18.8% Step Time Lambda 13019000 260380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21526e+03 1.22489e+04 1.80124e+01 4.03266e+01 -9.07958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50848e+04 -1.52418e+04 -1.25600e+05 3.15479e+04 -9.40519e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 -4.26934e+00 1.93620e-04 DD step 13019499 load imb.: force 17.6% Step Time Lambda 13019500 260390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92552e+03 1.21739e+04 3.67780e+01 5.22182e+01 -9.09993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45392e+04 -1.51622e+04 -1.25512e+05 3.11673e+04 -9.43449e+04 Temperature Pressure (bar) Constr. rmsd 2.98130e+02 4.06124e+01 1.94904e-04 DD step 13019999 load imb.: force 17.5% Step Time Lambda 13020000 260400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00537e+03 1.25317e+04 2.63335e+01 5.51764e+01 -9.13963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49297e+04 -1.53798e+04 -1.26087e+05 3.14578e+04 -9.46294e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 1.79403e+00 2.05732e-04 DD step 13020499 load imb.: force 23.1% Step Time Lambda 13020500 260410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07119e+03 1.24033e+04 5.04689e+01 5.66827e+01 -9.11245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52268e+04 -1.53088e+04 -1.26078e+05 3.16545e+04 -9.44240e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 7.39961e+01 2.04387e-04 DD step 13020999 load imb.: force 19.3% Step Time Lambda 13021000 260420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26785e+03 1.24473e+04 2.49959e+01 7.33604e+01 -9.15253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49260e+04 -1.53791e+04 -1.26017e+05 3.16062e+04 -9.44108e+04 Temperature Pressure (bar) Constr. rmsd 3.02329e+02 3.97354e+01 1.89870e-04 DD step 13021499 load imb.: force 18.1% Step Time Lambda 13021500 260430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94669e+03 1.21466e+04 3.05924e+01 7.53284e+01 -9.11622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48928e+04 -1.52605e+04 -1.26116e+05 3.14274e+04 -9.46888e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 5.17997e+01 1.92507e-04 DD step 13021999 load imb.: force 18.1% Step Time Lambda 13022000 260440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19921e+03 1.25370e+04 3.78377e+01 6.67615e+01 -9.11332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52711e+04 -1.54944e+04 -1.26058e+05 3.18885e+04 -9.41693e+04 Temperature Pressure (bar) Constr. rmsd 3.05030e+02 -1.49663e+01 2.05578e-04 DD step 13022499 load imb.: force 18.1% Step Time Lambda 13022500 260450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02053e+03 1.23141e+04 3.79462e+01 5.01765e+01 -9.13431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49200e+04 -1.53056e+04 -1.26146e+05 3.12399e+04 -9.49060e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 -1.07114e+02 1.97721e-04 DD step 13022999 load imb.: force 16.9% Step Time Lambda 13023000 260460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20757e+03 1.22733e+04 2.95889e+01 6.83649e+01 -9.06988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48937e+04 -1.53522e+04 -1.25366e+05 3.07220e+04 -9.46437e+04 Temperature Pressure (bar) Constr. rmsd 2.93871e+02 -9.46884e+01 1.87440e-04 DD step 13023499 load imb.: force 18.9% Step Time Lambda 13023500 260470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06270e+03 1.22687e+04 4.35115e+01 6.65747e+01 -9.08474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48319e+04 -1.51647e+04 -1.25403e+05 3.13019e+04 -9.41007e+04 Temperature Pressure (bar) Constr. rmsd 2.99418e+02 -4.56386e+01 1.91453e-04 DD step 13023999 load imb.: force 19.8% Step Time Lambda 13024000 260480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12109e+03 1.23234e+04 3.30433e+01 5.64381e+01 -9.08611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54126e+04 -1.52814e+04 -1.26021e+05 3.12575e+04 -9.47636e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 5.06586e+01 2.04918e-04 DD step 13024499 load imb.: force 19.4% Step Time Lambda 13024500 260490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83561e+03 1.22861e+04 3.19753e+01 6.51143e+01 -9.10261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50392e+04 -1.52792e+04 -1.26126e+05 3.12904e+04 -9.48354e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 3.76168e+01 1.92761e-04 DD step 13024999 load imb.: force 18.3% Step Time Lambda 13025000 260500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25840e+03 1.21723e+04 3.65912e+01 5.69336e+01 -9.15255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48149e+04 -1.53021e+04 -1.26118e+05 3.14224e+04 -9.46959e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 1.08132e+01 1.95727e-04 DD step 13025499 load imb.: force 19.0% Step Time Lambda 13025500 260510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07514e+03 1.24352e+04 1.59695e+01 7.06523e+01 -9.15954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51837e+04 -1.53355e+04 -1.26518e+05 3.12785e+04 -9.52392e+04 Temperature Pressure (bar) Constr. rmsd 2.99194e+02 3.48081e+01 1.96077e-04 DD step 13025999 load imb.: force 18.8% Step Time Lambda 13026000 260520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04955e+03 1.24735e+04 2.12141e+01 6.65973e+01 -9.10090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48238e+04 -1.52714e+04 -1.25493e+05 3.12689e+04 -9.42244e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 -6.98406e+00 2.07935e-04 DD step 13026499 load imb.: force 20.2% Step Time Lambda 13026500 260530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18754e+03 1.23908e+04 1.80728e+01 4.51380e+01 -9.04645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51386e+04 -1.54604e+04 -1.25422e+05 3.14545e+04 -9.39674e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 6.03815e+01 1.87164e-04 DD step 13026999 load imb.: force 20.6% Step Time Lambda 13027000 260540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05462e+03 1.21702e+04 3.70610e+01 4.38228e+01 -9.09224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46025e+04 -1.51091e+04 -1.25328e+05 3.14364e+04 -9.38919e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 1.47806e+01 1.85772e-04 DD step 13027499 load imb.: force 20.8% Step Time Lambda 13027500 260550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12502e+03 1.21527e+04 2.40957e+01 6.36035e+01 -9.10669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45217e+04 -1.52206e+04 -1.25444e+05 3.13920e+04 -9.40517e+04 Temperature Pressure (bar) Constr. rmsd 3.00280e+02 -4.74072e+01 1.88456e-04 DD step 13027999 load imb.: force 23.4% Step Time Lambda 13028000 260560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10879e+03 1.20517e+04 2.04606e+01 5.09290e+01 -9.12728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40023e+04 -1.52454e+04 -1.25289e+05 3.11507e+04 -9.41379e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 -9.03893e+01 1.91964e-04 DD step 13028499 load imb.: force 20.3% Step Time Lambda 13028500 260570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01681e+03 1.24124e+04 3.58235e+01 6.03620e+01 -9.14291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53007e+04 -1.52627e+04 -1.26467e+05 3.16192e+04 -9.48479e+04 Temperature Pressure (bar) Constr. rmsd 3.02453e+02 -2.86852e+01 2.07876e-04 DD step 13028999 load imb.: force 18.8% Step Time Lambda 13029000 260580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21764e+03 1.22369e+04 2.69445e+01 7.46926e+01 -9.14938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45341e+04 -1.51999e+04 -1.25672e+05 3.13398e+04 -9.43319e+04 Temperature Pressure (bar) Constr. rmsd 2.99780e+02 3.79813e+00 1.98515e-04 DD step 13029499 load imb.: force 19.9% Step Time Lambda 13029500 260590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08470e+03 1.25258e+04 2.47016e+01 4.28906e+01 -9.11959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52852e+04 -1.53243e+04 -1.26127e+05 3.16910e+04 -9.44363e+04 Temperature Pressure (bar) Constr. rmsd 3.03140e+02 8.21575e+00 1.96351e-04 DD step 13029999 load imb.: force 24.4% Step Time Lambda 13030000 260600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19478e+03 1.24378e+04 2.68386e+01 8.21147e+01 -9.19105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51721e+04 -1.54478e+04 -1.26789e+05 3.14518e+04 -9.53370e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 -8.17422e+01 1.96444e-04 DD step 13030499 load imb.: force 20.2% Step Time Lambda 13030500 260610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92843e+03 1.19625e+04 3.76720e+01 7.70616e+01 -9.11081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39834e+04 -1.50272e+04 -1.25113e+05 3.17776e+04 -9.33356e+04 Temperature Pressure (bar) Constr. rmsd 3.03968e+02 1.36831e+01 1.92654e-04 DD step 13030999 load imb.: force 19.4% Step Time Lambda 13031000 260620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94461e+03 1.21825e+04 3.27045e+01 6.74144e+01 -9.13995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44636e+04 -1.52130e+04 -1.25849e+05 3.15533e+04 -9.42954e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 -7.80311e+01 1.99929e-04 DD step 13031499 load imb.: force 19.9% Step Time Lambda 13031500 260630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18816e+03 1.20029e+04 3.74658e+01 4.72058e+01 -9.14233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45922e+04 -1.51297e+04 -1.25869e+05 3.15971e+04 -9.42724e+04 Temperature Pressure (bar) Constr. rmsd 3.02241e+02 -3.17645e+01 1.80681e-04 DD step 13031999 load imb.: force 19.4% Step Time Lambda 13032000 260640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07566e+03 1.21604e+04 3.70473e+01 6.98952e+01 -9.07931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49347e+04 -1.52143e+04 -1.25599e+05 3.10626e+04 -9.45364e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 1.94591e+01 1.90572e-04 DD step 13032499 load imb.: force 19.9% Step Time Lambda 13032500 260650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16040e+03 1.23473e+04 3.48334e+01 7.06649e+01 -9.17892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48958e+04 -1.54979e+04 -1.26570e+05 3.15287e+04 -9.50411e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 1.24364e+02 1.87801e-04 DD step 13032999 load imb.: force 19.5% Step Time Lambda 13033000 260660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04917e+03 1.21964e+04 3.10683e+01 5.40569e+01 -9.18271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44753e+04 -1.52464e+04 -1.26218e+05 3.17497e+04 -9.44685e+04 Temperature Pressure (bar) Constr. rmsd 3.03701e+02 -5.93718e+01 1.87889e-04 DD step 13033499 load imb.: force 18.5% Step Time Lambda 13033500 260670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06171e+03 1.23040e+04 3.26993e+01 6.79972e+01 -9.09777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53169e+04 -1.52866e+04 -1.26115e+05 3.12714e+04 -9.48435e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 -3.14677e+01 2.02948e-04 DD step 13033999 load imb.: force 20.6% Step Time Lambda 13034000 260680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00890e+03 1.23760e+04 2.40517e+01 4.29905e+01 -9.14360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53178e+04 -1.53350e+04 -1.26637e+05 3.16397e+04 -9.49972e+04 Temperature Pressure (bar) Constr. rmsd 3.02649e+02 -5.52925e+00 2.04238e-04 DD step 13034499 load imb.: force 23.5% Step Time Lambda 13034500 260690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09509e+03 1.20859e+04 2.23491e+01 5.40419e+01 -9.13190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41391e+04 -1.51790e+04 -1.25380e+05 3.20058e+04 -9.33740e+04 Temperature Pressure (bar) Constr. rmsd 3.06151e+02 -4.80592e+01 2.09574e-04 DD step 13034999 load imb.: force 19.6% Step Time Lambda 13035000 260700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16764e+03 1.24824e+04 2.80399e+01 7.52325e+01 -9.06431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57745e+04 -1.54400e+04 -1.26104e+05 3.12004e+04 -9.49039e+04 Temperature Pressure (bar) Constr. rmsd 2.98447e+02 7.36074e+01 1.87213e-04 DD step 13035499 load imb.: force 23.1% Step Time Lambda 13035500 260710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15459e+03 1.23957e+04 3.50625e+01 6.03558e+01 -9.13581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52380e+04 -1.52727e+04 -1.26223e+05 3.16147e+04 -9.46085e+04 Temperature Pressure (bar) Constr. rmsd 3.02410e+02 5.50627e+01 1.97437e-04 DD step 13035999 load imb.: force 17.7% Step Time Lambda 13036000 260720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98971e+03 1.21195e+04 2.14707e+01 7.44517e+01 -9.15601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44691e+04 -1.51733e+04 -1.25997e+05 3.12582e+04 -9.47391e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 5.49883e+01 1.97116e-04 DD step 13036499 load imb.: force 19.6% Step Time Lambda 13036500 260730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90618e+03 1.24287e+04 3.76919e+01 7.28075e+01 -9.07820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54766e+04 -1.53886e+04 -1.26202e+05 3.15885e+04 -9.46133e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 8.24179e+01 1.86884e-04 DD step 13036999 load imb.: force 20.1% Step Time Lambda 13037000 260740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03360e+03 1.20803e+04 3.28540e+01 5.57065e+01 -9.13825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44031e+04 -1.51571e+04 -1.25740e+05 3.14603e+04 -9.42799e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 -3.31668e+01 1.82791e-04 DD step 13037499 load imb.: force 16.7% Step Time Lambda 13037500 260750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02522e+03 1.23367e+04 2.79528e+01 5.15500e+01 -9.15190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49619e+04 -1.52326e+04 -1.26272e+05 3.11636e+04 -9.51084e+04 Temperature Pressure (bar) Constr. rmsd 2.98095e+02 -4.55029e+01 2.00843e-04 DD step 13037999 load imb.: force 19.0% Step Time Lambda 13038000 260760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06829e+03 1.19733e+04 4.36905e+01 5.56220e+01 -9.08491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51175e+04 -1.50548e+04 -1.25881e+05 3.16721e+04 -9.42084e+04 Temperature Pressure (bar) Constr. rmsd 3.02959e+02 3.04980e+01 1.97156e-04 DD step 13038499 load imb.: force 17.9% Step Time Lambda 13038500 260770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06528e+03 1.22721e+04 4.19942e+01 6.81963e+01 -9.13428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47366e+04 -1.52762e+04 -1.25908e+05 3.10317e+04 -9.48764e+04 Temperature Pressure (bar) Constr. rmsd 2.96833e+02 -4.42929e+01 2.03873e-04 DD step 13038999 load imb.: force 18.9% Step Time Lambda 13039000 260780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23387e+03 1.22181e+04 3.78519e+01 7.04255e+01 -9.12600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52831e+04 -1.51616e+04 -1.26144e+05 3.13143e+04 -9.48302e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 9.90501e+01 1.97070e-04 DD step 13039499 load imb.: force 18.7% Step Time Lambda 13039500 260790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87812e+03 1.24540e+04 2.79275e+01 5.31320e+01 -9.09967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50603e+04 -1.52635e+04 -1.25907e+05 3.08923e+04 -9.50150e+04 Temperature Pressure (bar) Constr. rmsd 2.95500e+02 2.47201e+01 1.93144e-04 DD step 13039999 load imb.: force 20.4% Step Time Lambda 13040000 260800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05802e+03 1.22300e+04 3.38735e+01 8.65058e+01 -9.10835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46332e+04 -1.52192e+04 -1.25528e+05 3.12433e+04 -9.42843e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 -6.93765e+01 1.90088e-04 DD step 13040499 load imb.: force 22.3% Step Time Lambda 13040500 260810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76797e+03 1.25163e+04 2.62202e+01 6.28754e+01 -9.16434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48570e+04 -1.52487e+04 -1.26376e+05 3.16615e+04 -9.47142e+04 Temperature Pressure (bar) Constr. rmsd 3.02858e+02 -8.29258e+01 2.09891e-04 DD step 13040999 load imb.: force 20.2% Step Time Lambda 13041000 260820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95930e+03 1.22938e+04 2.32425e+01 5.95852e+01 -9.09731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51665e+04 -1.51154e+04 -1.25919e+05 3.12911e+04 -9.46279e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 -6.93761e+01 1.89061e-04 DD step 13041499 load imb.: force 22.4% Step Time Lambda 13041500 260830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03515e+03 1.24163e+04 2.21135e+01 7.73043e+01 -9.12712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49118e+04 -1.53479e+04 -1.25980e+05 3.11071e+04 -9.48730e+04 Temperature Pressure (bar) Constr. rmsd 2.97555e+02 1.17239e+01 1.97074e-04 DD step 13041999 load imb.: force 20.3% Step Time Lambda 13042000 260840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98553e+03 1.22722e+04 2.17467e+01 5.26231e+01 -9.16357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48183e+04 -1.53316e+04 -1.26453e+05 3.14234e+04 -9.50301e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 -5.09871e+01 1.90547e-04 DD step 13042499 load imb.: force 20.1% Step Time Lambda 13042500 260850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20005e+03 1.22823e+04 2.43563e+01 6.46761e+01 -9.14530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49058e+04 -1.52853e+04 -1.26073e+05 3.11888e+04 -9.48838e+04 Temperature Pressure (bar) Constr. rmsd 2.98336e+02 -3.07932e+01 2.00219e-04 DD step 13042999 load imb.: force 21.8% Step Time Lambda 13043000 260860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07255e+03 1.23664e+04 2.87842e+01 6.15664e+01 -9.08462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47939e+04 -1.52485e+04 -1.25359e+05 3.13617e+04 -9.39977e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 2.24313e+01 1.99118e-04 DD step 13043499 load imb.: force 20.0% Step Time Lambda 13043500 260870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24349e+03 1.23087e+04 2.72204e+01 6.03446e+01 -9.14370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49585e+04 -1.52560e+04 -1.26012e+05 3.16130e+04 -9.43988e+04 Temperature Pressure (bar) Constr. rmsd 3.02394e+02 -4.75012e+01 1.98909e-04 DD step 13043999 load imb.: force 17.3% Step Time Lambda 13044000 260880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03672e+03 1.23103e+04 1.82075e+01 4.31544e+01 -9.10713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49781e+04 -1.53201e+04 -1.25961e+05 3.10774e+04 -9.48838e+04 Temperature Pressure (bar) Constr. rmsd 2.97270e+02 1.23915e+01 1.96379e-04 DD step 13044499 load imb.: force 19.7% Step Time Lambda 13044500 260890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02097e+03 1.22528e+04 2.28280e+01 5.52632e+01 -9.15274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43653e+04 -1.51337e+04 -1.25675e+05 3.13296e+04 -9.43449e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 -5.52874e+00 2.07913e-04 DD step 13044999 load imb.: force 17.5% Step Time Lambda 13045000 260900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06605e+03 1.21756e+04 2.68180e+01 5.94619e+01 -9.12068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46692e+04 -1.53391e+04 -1.25887e+05 3.11033e+04 -9.47838e+04 Temperature Pressure (bar) Constr. rmsd 2.97518e+02 4.45301e+01 1.89821e-04 DD step 13045499 load imb.: force 16.6% Step Time Lambda 13045500 260910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92057e+03 1.22100e+04 2.09524e+01 4.05135e+01 -9.04329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49246e+04 -1.50970e+04 -1.25262e+05 3.08987e+04 -9.43638e+04 Temperature Pressure (bar) Constr. rmsd 2.95561e+02 -5.60784e+01 2.02489e-04 DD step 13045999 load imb.: force 20.1% Step Time Lambda 13046000 260920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06984e+03 1.23021e+04 2.08728e+01 4.45075e+01 -9.16217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51599e+04 -1.52132e+04 -1.26557e+05 3.15233e+04 -9.50342e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 -7.38504e+01 1.91307e-04 DD step 13046499 load imb.: force 21.4% Step Time Lambda 13046500 260930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99961e+03 1.22568e+04 1.98257e+01 5.78510e+01 -9.11026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51281e+04 -1.52059e+04 -1.26102e+05 3.13248e+04 -9.47776e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -4.95914e+01 1.81254e-04 DD step 13046999 load imb.: force 18.4% Step Time Lambda 13047000 260940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25053e+03 1.18537e+04 3.56311e+01 9.51372e+01 -9.11738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39463e+04 -1.50862e+04 -1.24971e+05 3.17049e+04 -9.32664e+04 Temperature Pressure (bar) Constr. rmsd 3.03273e+02 -3.84918e+01 1.93371e-04 DD step 13047499 load imb.: force 19.9% Step Time Lambda 13047500 260950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20341e+03 1.20466e+04 3.88739e+01 4.63901e+01 -9.16011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41107e+04 -1.51258e+04 -1.25502e+05 3.17493e+04 -9.37529e+04 Temperature Pressure (bar) Constr. rmsd 3.03698e+02 -5.38809e+01 1.93087e-04 DD step 13047999 load imb.: force 19.8% Step Time Lambda 13048000 260960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17383e+03 1.24787e+04 3.51712e+01 5.05373e+01 -9.05898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53178e+04 -1.54332e+04 -1.25603e+05 3.15595e+04 -9.40430e+04 Temperature Pressure (bar) Constr. rmsd 3.01882e+02 -6.25014e+01 2.04836e-04 DD step 13048499 load imb.: force 23.8% Step Time Lambda 13048500 260970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99817e+03 1.22081e+04 2.52063e+01 4.56164e+01 -9.14381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45511e+04 -1.52822e+04 -1.25994e+05 3.11479e+04 -9.48464e+04 Temperature Pressure (bar) Constr. rmsd 2.97945e+02 -9.15575e+01 2.03302e-04 DD step 13048999 load imb.: force 20.0% Step Time Lambda 13049000 260980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93121e+03 1.22229e+04 2.02862e+01 6.00781e+01 -9.09064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50930e+04 -1.53645e+04 -1.26129e+05 3.16697e+04 -9.44597e+04 Temperature Pressure (bar) Constr. rmsd 3.02936e+02 5.35943e+01 1.92765e-04 DD step 13049499 load imb.: force 21.2% Step Time Lambda 13049500 260990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97829e+03 1.22996e+04 4.22679e+01 5.89209e+01 -9.14328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48615e+04 -1.53162e+04 -1.26231e+05 3.16520e+04 -9.45794e+04 Temperature Pressure (bar) Constr. rmsd 3.02767e+02 -3.59747e+01 1.98656e-04 DD step 13049999 load imb.: force 20.4% Step Time Lambda 13050000 261000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29106e+03 1.22702e+04 3.91788e+01 6.83998e+01 -9.11160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48595e+04 -1.54606e+04 -1.25767e+05 3.13315e+04 -9.44356e+04 Temperature Pressure (bar) Constr. rmsd 2.99702e+02 -4.55309e+01 1.87909e-04 DD step 13050499 load imb.: force 16.1% Step Time Lambda 13050500 261010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02372e+03 1.22358e+04 3.41740e+01 1.01971e+02 -9.13838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49760e+04 -1.53010e+04 -1.26265e+05 3.20525e+04 -9.42127e+04 Temperature Pressure (bar) Constr. rmsd 3.06597e+02 -3.58322e+01 2.05762e-04 DD step 13050999 load imb.: force 17.2% Step Time Lambda 13051000 261020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03225e+03 1.24647e+04 2.77581e+01 5.87384e+01 -9.12044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49355e+04 -1.52786e+04 -1.25835e+05 3.11715e+04 -9.46635e+04 Temperature Pressure (bar) Constr. rmsd 2.98171e+02 -3.45712e+01 1.91925e-04 DD step 13051499 load imb.: force 18.5% Step Time Lambda 13051500 261030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88959e+03 1.23087e+04 1.94666e+01 5.44181e+01 -9.16263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43809e+04 -1.51854e+04 -1.25920e+05 3.12305e+04 -9.46899e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 1.35429e+01 1.92371e-04 DD step 13051999 load imb.: force 19.6% Step Time Lambda 13052000 261040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10499e+03 1.20941e+04 2.01297e+01 6.01455e+01 -9.15106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47916e+04 -1.52105e+04 -1.26233e+05 3.12365e+04 -9.49967e+04 Temperature Pressure (bar) Constr. rmsd 2.98793e+02 -4.12127e+01 2.00280e-04 DD step 13052499 load imb.: force 18.6% Step Time Lambda 13052500 261050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01613e+03 1.25089e+04 2.11148e+01 6.21522e+01 -9.13307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45035e+04 -1.52072e+04 -1.25433e+05 3.13817e+04 -9.40514e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 -1.02562e+01 2.04037e-04 DD step 13052999 load imb.: force 19.2% Step Time Lambda 13053000 261060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06127e+03 1.20267e+04 2.03235e+01 5.39823e+01 -9.13208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46895e+04 -1.51258e+04 -1.25974e+05 3.11473e+04 -9.48265e+04 Temperature Pressure (bar) Constr. rmsd 2.97939e+02 6.58795e+01 1.96113e-04 DD step 13053499 load imb.: force 21.4% Step Time Lambda 13053500 261070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02450e+03 1.19188e+04 2.09774e+01 9.66246e+01 -9.12228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41184e+04 -1.51762e+04 -1.25456e+05 3.11822e+04 -9.42743e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 -1.76859e+01 1.83580e-04 DD step 13053999 load imb.: force 21.6% Step Time Lambda 13054000 261080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96065e+03 1.22980e+04 2.05326e+01 5.75884e+01 -9.09331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46227e+04 -1.52726e+04 -1.25492e+05 3.20207e+04 -9.34710e+04 Temperature Pressure (bar) Constr. rmsd 3.06293e+02 -7.33472e+01 1.93822e-04 DD step 13054499 load imb.: force 20.3% Step Time Lambda 13054500 261090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12593e+03 1.21768e+04 3.79166e+01 6.19137e+01 -9.09538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49041e+04 -1.52494e+04 -1.25705e+05 3.10863e+04 -9.46184e+04 Temperature Pressure (bar) Constr. rmsd 2.97355e+02 6.62476e+01 1.98296e-04 DD step 13054999 load imb.: force 18.7% Step Time Lambda 13055000 261100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13669e+03 1.22120e+04 4.10082e+01 3.85629e+01 -9.06752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53110e+04 -1.53561e+04 -1.25914e+05 3.08811e+04 -9.50329e+04 Temperature Pressure (bar) Constr. rmsd 2.95393e+02 -3.12619e+01 1.91337e-04 DD step 13055499 load imb.: force 19.9% Step Time Lambda 13055500 261110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12226e+03 1.22470e+04 1.57552e+01 4.82928e+01 -9.09645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46914e+04 -1.53382e+04 -1.25561e+05 3.11608e+04 -9.44000e+04 Temperature Pressure (bar) Constr. rmsd 2.98068e+02 6.34481e+01 1.81497e-04 DD step 13055999 load imb.: force 17.9% Step Time Lambda 13056000 261120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13795e+03 1.20410e+04 3.93080e+01 5.33200e+01 -9.11013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45122e+04 -1.52770e+04 -1.25619e+05 3.14395e+04 -9.41795e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 -1.34064e+01 1.97982e-04 DD step 13056499 load imb.: force 19.3% Step Time Lambda 13056500 261130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99812e+03 1.20104e+04 2.37782e+01 6.98080e+01 -9.08310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46897e+04 -1.51883e+04 -1.25607e+05 3.11356e+04 -9.44712e+04 Temperature Pressure (bar) Constr. rmsd 2.97827e+02 -3.18928e+01 1.94831e-04 DD step 13056999 load imb.: force 20.7% Step Time Lambda 13057000 261140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03062e+03 1.20940e+04 2.35230e+01 4.57012e+01 -9.12273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45370e+04 -1.52480e+04 -1.25818e+05 3.17985e+04 -9.40199e+04 Temperature Pressure (bar) Constr. rmsd 3.04168e+02 3.71508e+01 1.91217e-04 DD step 13057499 load imb.: force 18.5% Step Time Lambda 13057500 261150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14083e+03 1.21453e+04 2.70801e+01 5.90146e+01 -9.07348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51261e+04 -1.52311e+04 -1.25720e+05 3.16220e+04 -9.40978e+04 Temperature Pressure (bar) Constr. rmsd 3.02480e+02 9.92513e+01 2.06109e-04 DD step 13057999 load imb.: force 19.2% Step Time Lambda 13058000 261160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16460e+03 1.23731e+04 3.07188e+01 6.07229e+01 -9.16315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51090e+04 -1.54691e+04 -1.26580e+05 3.16381e+04 -9.49423e+04 Temperature Pressure (bar) Constr. rmsd 3.02633e+02 2.50522e+01 1.86243e-04 DD step 13058499 load imb.: force 20.3% Step Time Lambda 13058500 261170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98174e+03 1.20808e+04 2.57662e+01 6.70221e+01 -9.11832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50477e+04 -1.51697e+04 -1.26245e+05 3.11361e+04 -9.51092e+04 Temperature Pressure (bar) Constr. rmsd 2.97832e+02 8.64422e+01 1.84280e-04 DD step 13058999 load imb.: force 20.7% Step Time Lambda 13059000 261180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04101e+03 1.21968e+04 3.25917e+01 7.05923e+01 -9.13199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46554e+04 -1.52429e+04 -1.25877e+05 3.22411e+04 -9.36360e+04 Temperature Pressure (bar) Constr. rmsd 3.08402e+02 -1.99969e+01 1.99967e-04 DD step 13059499 load imb.: force 18.8% Step Time Lambda 13059500 261190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08458e+03 1.20671e+04 2.87476e+01 7.62893e+01 -9.11580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40409e+04 -1.52464e+04 -1.25189e+05 3.11682e+04 -9.40203e+04 Temperature Pressure (bar) Constr. rmsd 2.98139e+02 2.31728e+01 1.86117e-04 DD step 13059999 load imb.: force 21.6% Step Time Lambda 13060000 261200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00148e+03 1.24602e+04 2.11204e+01 6.29298e+01 -9.12911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53938e+04 -1.53739e+04 -1.26513e+05 3.08929e+04 -9.56201e+04 Temperature Pressure (bar) Constr. rmsd 2.95506e+02 2.38035e+01 1.96969e-04 DD step 13060499 load imb.: force 18.2% Step Time Lambda 13060500 261210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86639e+03 1.23264e+04 3.11550e+01 6.57688e+01 -9.05997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47513e+04 -1.52487e+04 -1.25310e+05 3.17207e+04 -9.35893e+04 Temperature Pressure (bar) Constr. rmsd 3.03424e+02 -8.51516e+01 1.98141e-04 DD step 13060999 load imb.: force 17.6% Step Time Lambda 13061000 261220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96700e+03 1.21105e+04 4.47643e+01 5.69433e+01 -9.07817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42291e+04 -1.51105e+04 -1.24942e+05 3.18145e+04 -9.31277e+04 Temperature Pressure (bar) Constr. rmsd 3.04321e+02 -3.98736e+01 2.01371e-04 DD step 13061499 load imb.: force 19.4% Step Time Lambda 13061500 261230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96913e+03 1.22641e+04 3.85986e+01 4.42975e+01 -9.15343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47188e+04 -1.52945e+04 -1.26232e+05 3.14460e+04 -9.47856e+04 Temperature Pressure (bar) Constr. rmsd 3.00796e+02 2.35728e+01 1.90874e-04 DD step 13061999 load imb.: force 20.2% Step Time Lambda 13062000 261240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07465e+03 1.24530e+04 3.27165e+01 3.73621e+01 -9.12176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47298e+04 -1.52741e+04 -1.25624e+05 3.09835e+04 -9.46403e+04 Temperature Pressure (bar) Constr. rmsd 2.96372e+02 2.14702e+01 2.00713e-04 DD step 13062499 load imb.: force 19.3% Step Time Lambda 13062500 261250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20536e+03 1.22419e+04 2.28867e+01 4.03234e+01 -9.08545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49234e+04 -1.53445e+04 -1.25612e+05 3.13391e+04 -9.42728e+04 Temperature Pressure (bar) Constr. rmsd 2.99774e+02 -7.93723e+01 1.91448e-04 DD step 13062999 load imb.: force 18.3% Step Time Lambda 13063000 261260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92224e+03 1.21616e+04 2.31690e+01 7.76483e+01 -9.13288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48168e+04 -1.50328e+04 -1.25994e+05 3.11621e+04 -9.48316e+04 Temperature Pressure (bar) Constr. rmsd 2.98081e+02 -3.37558e+01 2.05746e-04 DD step 13063499 load imb.: force 20.2% Step Time Lambda 13063500 261270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92936e+03 1.23111e+04 3.96078e+01 5.99283e+01 -9.08614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50932e+04 -1.52024e+04 -1.25817e+05 3.08836e+04 -9.49335e+04 Temperature Pressure (bar) Constr. rmsd 2.95416e+02 8.47092e-02 1.86034e-04 DD step 13063999 load imb.: force 18.7% Step Time Lambda 13064000 261280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07774e+03 1.21016e+04 3.50839e+01 6.45571e+01 -9.08377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43818e+04 -1.51646e+04 -1.25105e+05 3.13964e+04 -9.37088e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 -1.81922e+01 1.91969e-04 DD step 13064499 load imb.: force 16.9% Step Time Lambda 13064500 261290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97983e+03 1.21133e+04 3.64179e+01 5.86568e+01 -9.10474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44345e+04 -1.52374e+04 -1.25531e+05 3.13377e+04 -9.41934e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 4.53605e+01 2.00221e-04 DD step 13064999 load imb.: force 19.7% Step Time Lambda 13065000 261300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06918e+03 1.23936e+04 2.77518e+01 4.45206e+01 -9.08236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51730e+04 -1.53574e+04 -1.25819e+05 3.16874e+04 -9.41316e+04 Temperature Pressure (bar) Constr. rmsd 3.03106e+02 2.76248e+01 2.04151e-04 DD step 13065499 load imb.: force 20.0% Step Time Lambda 13065500 261310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03908e+03 1.23735e+04 3.33097e+01 4.94287e+01 -9.17635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48882e+04 -1.53025e+04 -1.26459e+05 3.12352e+04 -9.52237e+04 Temperature Pressure (bar) Constr. rmsd 2.98780e+02 -1.65489e+00 1.87253e-04 DD step 13065999 load imb.: force 21.4% Step Time Lambda 13066000 261320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06208e+03 1.22504e+04 1.88851e+01 5.10832e+01 -9.10571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50949e+04 -1.52581e+04 -1.26028e+05 3.14996e+04 -9.45281e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 1.16484e+02 2.03124e-04 DD step 13066499 load imb.: force 20.8% Step Time Lambda 13066500 261330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96230e+03 1.22576e+04 2.38652e+01 5.22620e+01 -9.15575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42791e+04 -1.51047e+04 -1.25645e+05 3.16298e+04 -9.40154e+04 Temperature Pressure (bar) Constr. rmsd 3.02555e+02 -3.29888e+01 1.97091e-04 DD step 13066999 load imb.: force 17.0% Step Time Lambda 13067000 261340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20633e+03 1.23589e+04 2.43957e+01 8.47386e+01 -9.16577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41265e+04 -1.54653e+04 -1.25575e+05 3.16030e+04 -9.39721e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 -1.60342e+02 1.95611e-04 Writing checkpoint, step 13067125 at Thu Nov 27 22:47:35 2014 DD step 13067499 load imb.: force 18.8% Step Time Lambda 13067500 261350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02199e+03 1.23487e+04 4.45920e+01 5.67999e+01 -9.13138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48477e+04 -1.51841e+04 -1.25874e+05 3.12018e+04 -9.46717e+04 Temperature Pressure (bar) Constr. rmsd 2.98461e+02 -5.58553e+00 1.94306e-04 DD step 13067999 load imb.: force 17.6% Step Time Lambda 13068000 261360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99894e+03 1.23692e+04 3.02839e+01 6.45035e+01 -9.15533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52077e+04 -1.53299e+04 -1.26628e+05 3.11727e+04 -9.54551e+04 Temperature Pressure (bar) Constr. rmsd 2.98182e+02 6.45057e+01 1.94796e-04 DD step 13068499 load imb.: force 20.0% Step Time Lambda 13068500 261370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91714e+03 1.24633e+04 2.15367e+01 4.53246e+01 -9.13793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55814e+04 -1.54548e+04 -1.26968e+05 3.16612e+04 -9.53070e+04 Temperature Pressure (bar) Constr. rmsd 3.02855e+02 2.29162e+01 2.00723e-04 DD step 13068999 load imb.: force 22.8% Step Time Lambda 13069000 261380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91890e+03 1.21713e+04 3.23981e+01 4.92656e+01 -9.09067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45724e+04 -1.51421e+04 -1.25449e+05 3.11654e+04 -9.42838e+04 Temperature Pressure (bar) Constr. rmsd 2.98113e+02 3.42940e+01 1.90236e-04 DD step 13069499 load imb.: force 20.2% Step Time Lambda 13069500 261390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04052e+03 1.25488e+04 3.33525e+01 5.78173e+01 -9.08719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47045e+04 -1.52400e+04 -1.25136e+05 3.11564e+04 -9.39795e+04 Temperature Pressure (bar) Constr. rmsd 2.98026e+02 -1.55290e+01 1.93605e-04 DD step 13069999 load imb.: force 20.4% Step Time Lambda 13070000 261400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22702e+03 1.23661e+04 2.86687e+01 6.84507e+01 -9.15786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54049e+04 -1.53428e+04 -1.26636e+05 3.15134e+04 -9.51227e+04 Temperature Pressure (bar) Constr. rmsd 3.01441e+02 3.53472e+01 2.13495e-04 DD step 13070499 load imb.: force 17.9% Step Time Lambda 13070500 261410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00688e+03 1.24887e+04 3.76530e+01 7.07512e+01 -9.12453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54814e+04 -1.53960e+04 -1.26519e+05 3.12608e+04 -9.52579e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 -3.45910e+01 1.99508e-04 DD step 13070999 load imb.: force 20.7% Step Time Lambda 13071000 261420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10697e+03 1.22869e+04 3.23087e+01 4.99424e+01 -9.12878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47797e+04 -1.52520e+04 -1.25843e+05 3.14432e+04 -9.44002e+04 Temperature Pressure (bar) Constr. rmsd 3.00769e+02 5.02425e+00 1.95607e-04 DD step 13071499 load imb.: force 20.4% Step Time Lambda 13071500 261430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98979e+03 1.23605e+04 2.05996e+01 7.29404e+01 -9.13855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50724e+04 -1.52680e+04 -1.26282e+05 3.14315e+04 -9.48506e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 -1.88518e+01 2.00924e-04 DD step 13071999 load imb.: force 19.1% Step Time Lambda 13072000 261440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05554e+03 1.24238e+04 3.97918e+01 5.90306e+01 -9.09510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47394e+04 -1.53186e+04 -1.25431e+05 3.09695e+04 -9.44614e+04 Temperature Pressure (bar) Constr. rmsd 2.96239e+02 -5.80808e+01 1.97685e-04 DD step 13072499 load imb.: force 16.8% Step Time Lambda 13072500 261450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08888e+03 1.20949e+04 2.71747e+01 5.35799e+01 -9.18922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42536e+04 -1.52412e+04 -1.26122e+05 3.11942e+04 -9.49282e+04 Temperature Pressure (bar) Constr. rmsd 2.98388e+02 -7.30765e+01 1.91170e-04 DD step 13072999 load imb.: force 19.9% Step Time Lambda 13073000 261460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94877e+03 1.23176e+04 4.18689e+01 6.20922e+01 -9.11509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53183e+04 -1.52037e+04 -1.26303e+05 3.06779e+04 -9.56246e+04 Temperature Pressure (bar) Constr. rmsd 2.93449e+02 1.75326e+01 1.89393e-04 DD step 13073499 load imb.: force 17.9% Step Time Lambda 13073500 261470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21647e+03 1.23887e+04 3.83054e+01 7.35370e+01 -9.10430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53134e+04 -1.53894e+04 -1.26029e+05 3.20732e+04 -9.39556e+04 Temperature Pressure (bar) Constr. rmsd 3.06796e+02 4.20077e+01 1.94826e-04 DD step 13073999 load imb.: force 20.4% Step Time Lambda 13074000 261480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93239e+03 1.21943e+04 2.34443e+01 5.91239e+01 -9.03533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47877e+04 -1.52507e+04 -1.25182e+05 3.15498e+04 -9.36326e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 -1.85042e+01 2.08889e-04 DD step 13074499 load imb.: force 20.6% Step Time Lambda 13074500 261490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08276e+03 1.22634e+04 3.17058e+01 7.33461e+01 -9.03993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40812e+04 -1.52173e+04 -1.24247e+05 3.15281e+04 -9.27184e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 8.66180e+01 1.88795e-04 DD step 13074999 load imb.: force 17.1% Step Time Lambda 13075000 261500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09301e+03 1.22560e+04 3.84158e+01 5.67116e+01 -9.02901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47817e+04 -1.52849e+04 -1.24913e+05 3.08833e+04 -9.40292e+04 Temperature Pressure (bar) Constr. rmsd 2.95414e+02 3.78533e+01 1.93049e-04 DD step 13075499 load imb.: force 18.4% Step Time Lambda 13075500 261510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19897e+03 1.22586e+04 3.11687e+01 5.07155e+01 -9.11702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46368e+04 -1.52395e+04 -1.25507e+05 3.13819e+04 -9.41252e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 5.96217e+01 1.98344e-04 DD step 13075999 load imb.: force 25.3% Step Time Lambda 13076000 261520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32636e+03 1.21909e+04 4.90407e+01 6.46784e+01 -9.09322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46485e+04 -1.53171e+04 -1.25267e+05 3.14679e+04 -9.37989e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 -1.54289e+01 1.89522e-04 DD step 13076499 load imb.: force 18.1% Step Time Lambda 13076500 261530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24472e+03 1.22043e+04 3.77188e+01 6.26419e+01 -9.11400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43578e+04 -1.53072e+04 -1.25256e+05 3.08743e+04 -9.43813e+04 Temperature Pressure (bar) Constr. rmsd 2.95328e+02 -1.00344e+02 1.77491e-04 DD step 13076999 load imb.: force 18.4% Step Time Lambda 13077000 261540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91454e+03 1.23297e+04 3.24183e+01 7.39835e+01 -9.06928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47892e+04 -1.51186e+04 -1.25250e+05 3.13548e+04 -9.38951e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 4.97210e+01 1.92564e-04 DD step 13077499 load imb.: force 21.4% Step Time Lambda 13077500 261550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05550e+03 1.22014e+04 2.51445e+01 6.95401e+01 -9.06769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47252e+04 -1.52222e+04 -1.25273e+05 3.10354e+04 -9.42373e+04 Temperature Pressure (bar) Constr. rmsd 2.96869e+02 3.30216e+01 2.04417e-04 DD step 13077999 load imb.: force 16.9% Step Time Lambda 13078000 261560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02812e+03 1.23270e+04 3.38938e+01 6.19671e+01 -9.08882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50483e+04 -1.52956e+04 -1.25781e+05 3.13519e+04 -9.44292e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 -3.32191e+01 2.02035e-04 DD step 13078499 load imb.: force 22.8% Step Time Lambda 13078500 261570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09676e+03 1.22609e+04 3.00740e+01 5.05877e+01 -9.14928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46831e+04 -1.52501e+04 -1.25988e+05 3.11045e+04 -9.48832e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 2.37732e+00 1.99016e-04 DD step 13078999 load imb.: force 21.1% Step Time Lambda 13079000 261580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98802e+03 1.24579e+04 3.49012e+01 4.62937e+01 -9.10890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56243e+04 -1.53674e+04 -1.26554e+05 3.11055e+04 -9.54481e+04 Temperature Pressure (bar) Constr. rmsd 2.97539e+02 -5.52188e+01 1.92051e-04 DD step 13079499 load imb.: force 21.4% Step Time Lambda 13079500 261590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05753e+03 1.23050e+04 2.82206e+01 6.33937e+01 -9.08145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57474e+04 -1.52779e+04 -1.26386e+05 3.12084e+04 -9.51773e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 -1.26557e+01 2.01220e-04 DD step 13079999 load imb.: force 19.2% Step Time Lambda 13080000 261600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95564e+03 1.22171e+04 2.75446e+01 5.85399e+01 -9.07829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52917e+04 -1.52324e+04 -1.26048e+05 3.10459e+04 -9.50023e+04 Temperature Pressure (bar) Constr. rmsd 2.96969e+02 1.56625e+01 1.89624e-04 DD step 13080499 load imb.: force 19.2% Step Time Lambda 13080500 261610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25005e+03 1.22344e+04 2.63679e+01 5.67837e+01 -9.14556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42793e+04 -1.52010e+04 -1.25368e+05 3.12270e+04 -9.41414e+04 Temperature Pressure (bar) Constr. rmsd 2.98701e+02 -1.43291e+01 2.02857e-04 DD step 13080999 load imb.: force 20.2% Step Time Lambda 13081000 261620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02329e+03 1.22163e+04 2.96826e+01 6.83144e+01 -9.09191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44588e+04 -1.52537e+04 -1.25294e+05 3.09501e+04 -9.43439e+04 Temperature Pressure (bar) Constr. rmsd 2.96053e+02 3.63090e+01 1.89759e-04 DD step 13081499 load imb.: force 22.1% Step Time Lambda 13081500 261630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18957e+03 1.22117e+04 1.90983e+01 6.07151e+01 -9.13408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44728e+04 -1.52088e+04 -1.25541e+05 3.08977e+04 -9.46437e+04 Temperature Pressure (bar) Constr. rmsd 2.95551e+02 -2.63712e+01 1.98216e-04 DD step 13081999 load imb.: force 19.0% Step Time Lambda 13082000 261640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30351e+03 1.21674e+04 2.62800e+01 7.18347e+01 -9.12579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40482e+04 -1.52797e+04 -1.25017e+05 3.09947e+04 -9.40221e+04 Temperature Pressure (bar) Constr. rmsd 2.96480e+02 -5.34952e+01 1.88609e-04 DD step 13082499 load imb.: force 21.2% Step Time Lambda 13082500 261650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01872e+03 1.23233e+04 2.62570e+01 5.88571e+01 -9.06574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48199e+04 -1.53092e+04 -1.25359e+05 3.13153e+04 -9.40440e+04 Temperature Pressure (bar) Constr. rmsd 2.99546e+02 -1.43538e+02 1.99682e-04 DD step 13082999 load imb.: force 17.7% Step Time Lambda 13083000 261660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29216e+03 1.23298e+04 3.05623e+01 5.69901e+01 -9.13872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50898e+04 -1.53641e+04 -1.26132e+05 3.14325e+04 -9.46991e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 2.89015e+01 1.85738e-04 DD step 13083499 load imb.: force 20.0% Step Time Lambda 13083500 261670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21080e+03 1.22095e+04 4.14237e+01 7.40748e+01 -9.16766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52390e+04 -1.53843e+04 -1.26764e+05 3.16401e+04 -9.51240e+04 Temperature Pressure (bar) Constr. rmsd 3.02653e+02 -1.21992e+00 1.92017e-04 DD step 13083999 load imb.: force 17.7% Step Time Lambda 13084000 261680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05920e+03 1.22778e+04 4.07900e+01 8.74299e+01 -9.08713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51402e+04 -1.52228e+04 -1.25769e+05 3.15830e+04 -9.41861e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 1.15771e+01 2.03518e-04 DD step 13084499 load imb.: force 18.1% Step Time Lambda 13084500 261690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08479e+03 1.24644e+04 2.09943e+01 5.48827e+01 -9.14347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50826e+04 -1.54506e+04 -1.26343e+05 3.18610e+04 -9.44817e+04 Temperature Pressure (bar) Constr. rmsd 3.04766e+02 -1.29900e+01 1.94557e-04 DD step 13084999 load imb.: force 18.2% Step Time Lambda 13085000 261700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09010e+03 1.22944e+04 2.51707e+01 5.88928e+01 -9.07760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51873e+04 -1.52712e+04 -1.25766e+05 3.18612e+04 -9.39049e+04 Temperature Pressure (bar) Constr. rmsd 3.04767e+02 5.02166e+01 1.98996e-04 DD step 13085499 load imb.: force 18.6% Step Time Lambda 13085500 261710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90568e+03 1.23553e+04 2.64381e+01 5.37297e+01 -9.08636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50624e+04 -1.52544e+04 -1.25839e+05 3.17126e+04 -9.41267e+04 Temperature Pressure (bar) Constr. rmsd 3.03347e+02 1.30329e+01 2.07441e-04 DD step 13085999 load imb.: force 19.8% Step Time Lambda 13086000 261720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20612e+03 1.23532e+04 3.77563e+01 5.41801e+01 -9.09904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51602e+04 -1.54212e+04 -1.25921e+05 3.08834e+04 -9.50373e+04 Temperature Pressure (bar) Constr. rmsd 2.95414e+02 4.63905e+01 1.88589e-04 DD step 13086499 load imb.: force 18.9% Step Time Lambda 13086500 261730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23407e+03 1.22841e+04 3.69820e+01 4.69674e+01 -9.14900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48250e+04 -1.53599e+04 -1.26073e+05 3.15320e+04 -9.45408e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 -1.38017e+01 1.99912e-04 DD step 13086999 load imb.: force 19.3% Step Time Lambda 13087000 261740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05518e+03 1.20395e+04 2.28410e+01 8.48669e+01 -9.15693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43761e+04 -1.51699e+04 -1.25913e+05 3.13049e+04 -9.46080e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 -3.51498e+01 2.04332e-04 DD step 13087499 load imb.: force 17.5% Step Time Lambda 13087500 261750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03222e+03 1.23309e+04 2.21998e+01 5.62338e+01 -9.10687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48832e+04 -1.51957e+04 -1.25706e+05 3.16994e+04 -9.40067e+04 Temperature Pressure (bar) Constr. rmsd 3.03220e+02 -2.47290e+01 1.98468e-04 DD step 13087999 load imb.: force 19.3% Step Time Lambda 13088000 261760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87373e+03 1.24334e+04 2.25767e+01 8.95330e+01 -9.12037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47575e+04 -1.53487e+04 -1.25891e+05 3.14463e+04 -9.44443e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 -3.39379e+01 1.93730e-04 DD step 13088499 load imb.: force 19.3% Step Time Lambda 13088500 261770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96344e+03 1.23193e+04 2.17301e+01 6.96624e+01 -9.16081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44684e+04 -1.52134e+04 -1.25916e+05 3.15643e+04 -9.43515e+04 Temperature Pressure (bar) Constr. rmsd 3.01928e+02 -1.13594e+02 1.93027e-04 DD step 13088999 load imb.: force 22.4% Step Time Lambda 13089000 261780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13872e+03 1.22475e+04 2.57771e+01 5.79066e+01 -9.21267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.52927e+04 -1.26365e+05 3.20536e+04 -9.43116e+04 Temperature Pressure (bar) Constr. rmsd 3.06608e+02 4.95112e+01 1.98998e-04 DD step 13089499 load imb.: force 20.7% Step Time Lambda 13089500 261790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16309e+03 1.22603e+04 3.05922e+01 4.85044e+01 -9.06152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49328e+04 -1.52526e+04 -1.25298e+05 3.18780e+04 -9.34201e+04 Temperature Pressure (bar) Constr. rmsd 3.04928e+02 6.65459e+01 1.99343e-04 DD step 13089999 load imb.: force 21.4% Step Time Lambda 13090000 261800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00302e+03 1.21325e+04 2.07555e+01 5.76435e+01 -9.11770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44452e+04 -1.51638e+04 -1.25572e+05 3.10271e+04 -9.45450e+04 Temperature Pressure (bar) Constr. rmsd 2.96790e+02 -4.22592e+01 1.88307e-04 DD step 13090499 load imb.: force 19.3% Step Time Lambda 13090500 261810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02804e+03 1.21224e+04 3.14840e+01 5.02863e+01 -9.13692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50350e+04 -1.53090e+04 -1.26481e+05 3.09712e+04 -9.55098e+04 Temperature Pressure (bar) Constr. rmsd 2.96255e+02 1.38400e+01 1.85235e-04 DD step 13090999 load imb.: force 18.9% Step Time Lambda 13091000 261820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16257e+03 1.20490e+04 3.38675e+01 5.29823e+01 -9.13261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43857e+04 -1.51754e+04 -1.25589e+05 3.13893e+04 -9.41995e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 9.42491e+00 1.90709e-04 DD step 13091499 load imb.: force 19.3% Step Time Lambda 13091500 261830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81301e+03 1.20897e+04 2.32134e+01 7.08680e+01 -9.11207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48218e+04 -1.51412e+04 -1.26087e+05 3.11550e+04 -9.49319e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 7.16240e+01 1.99256e-04 DD step 13091999 load imb.: force 20.8% Step Time Lambda 13092000 261840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04699e+03 1.22228e+04 2.63019e+01 5.09573e+01 -9.08806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48607e+04 -1.53451e+04 -1.25739e+05 3.12840e+04 -9.44553e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 6.93672e+01 1.96295e-04 DD step 13092499 load imb.: force 19.4% Step Time Lambda 13092500 261850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04933e+03 1.21226e+04 3.15367e+01 5.10002e+01 -9.18543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.51723e+04 -1.26534e+05 3.15396e+04 -9.49944e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 8.70172e+01 2.06665e-04 DD step 13092999 load imb.: force 17.6% Step Time Lambda 13093000 261860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09944e+03 1.22427e+04 3.60344e+01 5.04791e+01 -9.09802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54757e+04 -1.53495e+04 -1.26377e+05 3.15553e+04 -9.48215e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 -5.79291e+00 1.86259e-04 DD step 13093499 load imb.: force 18.6% Step Time Lambda 13093500 261870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11063e+03 1.20616e+04 2.50763e+01 5.62530e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45617e+04 -1.51977e+04 -1.25873e+05 3.20160e+04 -9.38569e+04 Temperature Pressure (bar) Constr. rmsd 3.06249e+02 -1.22699e+02 2.14246e-04 DD step 13093999 load imb.: force 19.5% Step Time Lambda 13094000 261880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11888e+03 1.23759e+04 2.89326e+01 4.91265e+01 -9.16279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50412e+04 -1.52396e+04 -1.26336e+05 3.13527e+04 -9.49832e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 -6.70489e+01 1.94276e-04 DD step 13094499 load imb.: force 21.5% Step Time Lambda 13094500 261890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14244e+03 1.21142e+04 2.79274e+01 6.89977e+01 -9.08119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48382e+04 -1.52478e+04 -1.25544e+05 3.11670e+04 -9.43772e+04 Temperature Pressure (bar) Constr. rmsd 2.98128e+02 -3.41884e+01 1.95577e-04 DD step 13094999 load imb.: force 16.8% Step Time Lambda 13095000 261900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91740e+03 1.22516e+04 1.93340e+01 7.10010e+01 -9.07734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51008e+04 -1.51600e+04 -1.25775e+05 3.15430e+04 -9.42318e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 -3.05308e+00 1.97688e-04 DD step 13095499 load imb.: force 19.7% Step Time Lambda 13095500 261910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06543e+03 1.20369e+04 1.54198e+01 4.20822e+01 -9.08232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47838e+04 -1.51004e+04 -1.25547e+05 3.14363e+04 -9.41111e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 -2.59034e+01 2.00958e-04 DD step 13095999 load imb.: force 16.3% Step Time Lambda 13096000 261920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09211e+03 1.22098e+04 2.99894e+01 6.55757e+01 -9.15207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46489e+04 -1.51869e+04 -1.25959e+05 3.12544e+04 -9.47044e+04 Temperature Pressure (bar) Constr. rmsd 2.98964e+02 3.91388e+01 1.96746e-04 DD step 13096499 load imb.: force 17.8% Step Time Lambda 13096500 261930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12566e+03 1.24923e+04 2.72090e+01 5.67364e+01 -9.11398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51351e+04 -1.54180e+04 -1.25991e+05 3.12444e+04 -9.47467e+04 Temperature Pressure (bar) Constr. rmsd 2.98868e+02 6.81421e+01 2.00563e-04 DD step 13096999 load imb.: force 20.2% Step Time Lambda 13097000 261940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04990e+03 1.22020e+04 2.31055e+01 6.24663e+01 -9.15593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37593e+04 -1.52532e+04 -1.25234e+05 3.14987e+04 -9.37356e+04 Temperature Pressure (bar) Constr. rmsd 3.01300e+02 -8.67504e+01 1.92068e-04 DD step 13097499 load imb.: force 21.8% Step Time Lambda 13097500 261950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88217e+03 1.22056e+04 3.56371e+01 6.16406e+01 -9.10001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51261e+04 -1.52992e+04 -1.26240e+05 3.14814e+04 -9.47589e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 6.80738e+01 1.99288e-04 DD step 13097999 load imb.: force 19.5% Step Time Lambda 13098000 261960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86899e+03 1.21772e+04 1.67600e+01 5.69886e+01 -9.16753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42376e+04 -1.51287e+04 -1.25922e+05 3.11406e+04 -9.47810e+04 Temperature Pressure (bar) Constr. rmsd 2.97875e+02 -3.57100e+01 1.87439e-04 DD step 13098499 load imb.: force 19.2% Step Time Lambda 13098500 261970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98538e+03 1.21700e+04 1.43388e+01 4.78088e+01 -9.08382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46790e+04 -1.51369e+04 -1.25437e+05 3.13701e+04 -9.40666e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 7.63176e+01 1.89309e-04 DD step 13098999 load imb.: force 18.3% Step Time Lambda 13099000 261980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02515e+03 1.22844e+04 2.09344e+01 7.37154e+01 -9.11132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39618e+04 -1.50752e+04 -1.24746e+05 3.11593e+04 -9.35868e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 -6.52730e+01 1.82574e-04 DD step 13099499 load imb.: force 18.6% Step Time Lambda 13099500 261990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86647e+03 1.20813e+04 2.93084e+01 6.06079e+01 -9.07689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42172e+04 -1.50896e+04 -1.25038e+05 3.17906e+04 -9.32474e+04 Temperature Pressure (bar) Constr. rmsd 3.04093e+02 -4.98167e+01 1.94383e-04 DD step 13099999 load imb.: force 18.1% Step Time Lambda 13100000 262000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94227e+03 1.24601e+04 2.46580e+01 7.61346e+01 -9.08326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45805e+04 -1.52927e+04 -1.25203e+05 3.15167e+04 -9.36860e+04 Temperature Pressure (bar) Constr. rmsd 3.01473e+02 -1.15275e+02 1.92789e-04 DD step 13100499 load imb.: force 18.9% Step Time Lambda 13100500 262010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90490e+03 1.25678e+04 4.04707e+01 7.41155e+01 -9.05284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51447e+04 -1.52938e+04 -1.25380e+05 3.13762e+04 -9.40034e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 2.96819e+01 1.88842e-04 DD step 13100999 load imb.: force 17.8% Step Time Lambda 13101000 262020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96356e+03 1.19444e+04 2.51711e+01 5.85810e+01 -9.05090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47145e+04 -1.51139e+04 -1.25346e+05 3.15402e+04 -9.38055e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 3.75682e+01 2.01125e-04 DD step 13101499 load imb.: force 19.7% Step Time Lambda 13101500 262030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10406e+03 1.22310e+04 2.21814e+01 7.43633e+01 -9.16551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38456e+04 -1.50947e+04 -1.25164e+05 3.14141e+04 -9.37497e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 7.48759e+01 1.96687e-04 DD step 13101999 load imb.: force 15.7% Step Time Lambda 13102000 262040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17773e+03 1.21850e+04 1.74809e+01 6.33154e+01 -9.10129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50237e+04 -1.51507e+04 -1.25744e+05 3.13980e+04 -9.43458e+04 Temperature Pressure (bar) Constr. rmsd 3.00338e+02 3.27924e+01 1.89166e-04 DD step 13102499 load imb.: force 18.5% Step Time Lambda 13102500 262050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96029e+03 1.19028e+04 2.99239e+01 5.64933e+01 -9.14814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44136e+04 -1.51049e+04 -1.26050e+05 3.17255e+04 -9.43249e+04 Temperature Pressure (bar) Constr. rmsd 3.03470e+02 3.85726e+01 1.95008e-04 DD step 13102999 load imb.: force 18.3% Step Time Lambda 13103000 262060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83664e+03 1.21145e+04 3.79919e+01 6.79418e+01 -9.15147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40578e+04 -1.51865e+04 -1.25702e+05 3.14936e+04 -9.42083e+04 Temperature Pressure (bar) Constr. rmsd 3.01251e+02 -3.18248e+01 1.92512e-04 DD step 13103499 load imb.: force 19.6% Step Time Lambda 13103500 262070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01829e+03 1.21951e+04 2.07931e+01 5.98437e+01 -9.08784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50428e+04 -1.51752e+04 -1.25802e+05 3.18472e+04 -9.39551e+04 Temperature Pressure (bar) Constr. rmsd 3.04634e+02 3.55807e+01 2.15936e-04 DD step 13103999 load imb.: force 18.4% Step Time Lambda 13104000 262080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05236e+03 1.22720e+04 3.69220e+01 5.65901e+01 -9.11951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49926e+04 -1.52922e+04 -1.26062e+05 3.17205e+04 -9.43415e+04 Temperature Pressure (bar) Constr. rmsd 3.03422e+02 3.58575e+01 2.03081e-04 DD step 13104499 load imb.: force 19.7% Step Time Lambda 13104500 262090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08576e+03 1.21384e+04 2.85298e+01 6.52056e+01 -9.13484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44728e+04 -1.52181e+04 -1.25721e+05 3.10927e+04 -9.46287e+04 Temperature Pressure (bar) Constr. rmsd 2.97417e+02 6.25760e+01 1.92126e-04 DD step 13104999 load imb.: force 19.7% Step Time Lambda 13105000 262100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09597e+03 1.22130e+04 3.64330e+01 4.32256e+01 -9.15200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49472e+04 -1.51953e+04 -1.26274e+05 3.15783e+04 -9.46955e+04 Temperature Pressure (bar) Constr. rmsd 3.02062e+02 2.25696e+01 2.04190e-04 DD step 13105499 load imb.: force 19.1% Step Time Lambda 13105500 262110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90835e+03 1.22276e+04 2.81575e+01 6.87826e+01 -9.04222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47529e+04 -1.52123e+04 -1.25154e+05 3.12849e+04 -9.38696e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 2.50999e+01 1.89332e-04 DD step 13105999 load imb.: force 20.5% Step Time Lambda 13106000 262120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29811e+03 1.24905e+04 1.51763e+01 6.94859e+01 -9.12051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49896e+04 -1.53370e+04 -1.25658e+05 3.13513e+04 -9.43072e+04 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 4.26357e+00 1.98182e-04 DD step 13106499 load imb.: force 19.8% Step Time Lambda 13106500 262130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98835e+03 1.21760e+04 2.72779e+01 7.05040e+01 -9.07198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49542e+04 -1.52999e+04 -1.25712e+05 3.11524e+04 -9.45595e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 -3.30231e+01 1.85630e-04 DD step 13106999 load imb.: force 19.7% Step Time Lambda 13107000 262140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95651e+03 1.23356e+04 2.25326e+01 4.96225e+01 -9.09289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49545e+04 -1.52900e+04 -1.25809e+05 3.05934e+04 -9.52158e+04 Temperature Pressure (bar) Constr. rmsd 2.92641e+02 -8.57149e+01 1.99670e-04 DD step 13107499 load imb.: force 20.9% Step Time Lambda 13107500 262150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11604e+03 1.23668e+04 3.20765e+01 5.93612e+01 -9.12315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51304e+04 -1.53053e+04 -1.26093e+05 3.16929e+04 -9.44000e+04 Temperature Pressure (bar) Constr. rmsd 3.03158e+02 2.49053e+01 2.03118e-04 DD step 13107999 load imb.: force 19.5% Step Time Lambda 13108000 262160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12040e+03 1.24502e+04 2.81684e+01 7.02837e+01 -9.11393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47760e+04 -1.53257e+04 -1.25572e+05 3.08855e+04 -9.46864e+04 Temperature Pressure (bar) Constr. rmsd 2.95435e+02 3.07888e+01 2.06649e-04 DD step 13108499 load imb.: force 19.9% Step Time Lambda 13108500 262170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10881e+03 1.21613e+04 3.34599e+01 7.01310e+01 -9.12463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47039e+04 -1.51835e+04 -1.25760e+05 3.11233e+04 -9.46367e+04 Temperature Pressure (bar) Constr. rmsd 2.97710e+02 1.59554e+01 1.84957e-04 DD step 13108999 load imb.: force 20.8% Step Time Lambda 13109000 262180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04493e+03 1.24830e+04 1.90118e+01 4.92347e+01 -9.09408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54514e+04 -1.52313e+04 -1.26027e+05 3.16143e+04 -9.44129e+04 Temperature Pressure (bar) Constr. rmsd 3.02407e+02 -2.17913e+01 1.97936e-04 DD step 13109499 load imb.: force 19.2% Step Time Lambda 13109500 262190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03225e+03 1.23739e+04 2.23581e+01 7.64409e+01 -9.12304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48271e+04 -1.52185e+04 -1.25771e+05 3.19778e+04 -9.37932e+04 Temperature Pressure (bar) Constr. rmsd 3.05884e+02 2.95289e+01 1.99418e-04 DD step 13109999 load imb.: force 17.9% Step Time Lambda 13110000 262200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91063e+03 1.23062e+04 1.27582e+01 6.43175e+01 -9.08253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46051e+04 -1.52346e+04 -1.25371e+05 3.15274e+04 -9.38438e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 6.64472e+01 1.86191e-04 DD step 13110499 load imb.: force 17.6% Step Time Lambda 13110500 262210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11057e+03 1.24302e+04 1.54771e+01 7.52164e+01 -9.09840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52089e+04 -1.53448e+04 -1.25906e+05 3.18157e+04 -9.40906e+04 Temperature Pressure (bar) Constr. rmsd 3.04333e+02 4.04184e+00 2.10978e-04 DD step 13110999 load imb.: force 21.1% Step Time Lambda 13111000 262220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08497e+03 1.23083e+04 3.54596e+01 7.90890e+01 -9.08071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44707e+04 -1.53270e+04 -1.25097e+05 3.11581e+04 -9.39390e+04 Temperature Pressure (bar) Constr. rmsd 2.98042e+02 -1.42650e+01 1.81045e-04 DD step 13111499 load imb.: force 17.1% Step Time Lambda 13111500 262230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97740e+03 1.24312e+04 2.82136e+01 5.95910e+01 -9.06435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48049e+04 -1.52358e+04 -1.25188e+05 3.17390e+04 -9.34488e+04 Temperature Pressure (bar) Constr. rmsd 3.03599e+02 -1.74049e+01 2.10023e-04 DD step 13111999 load imb.: force 23.6% Step Time Lambda 13112000 262240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07520e+03 1.23732e+04 3.30401e+01 7.92644e+01 -9.08340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51712e+04 -1.53580e+04 -1.25802e+05 3.17369e+04 -9.40656e+04 Temperature Pressure (bar) Constr. rmsd 3.03578e+02 2.61674e+00 1.92396e-04 DD step 13112499 load imb.: force 19.4% Step Time Lambda 13112500 262250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05159e+03 1.23043e+04 3.20535e+01 7.78049e+01 -9.06386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49295e+04 -1.51360e+04 -1.25238e+05 3.08312e+04 -9.44071e+04 Temperature Pressure (bar) Constr. rmsd 2.94916e+02 6.63314e+01 1.96101e-04 DD step 13112999 load imb.: force 19.2% Step Time Lambda 13113000 262260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06059e+03 1.25258e+04 3.35761e+01 5.63159e+01 -9.08881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53359e+04 -1.53215e+04 -1.25869e+05 3.06990e+04 -9.51702e+04 Temperature Pressure (bar) Constr. rmsd 2.93651e+02 1.40340e+01 2.07277e-04 DD step 13113499 load imb.: force 21.2% Step Time Lambda 13113500 262270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99433e+03 1.25619e+04 2.53165e+01 6.67395e+01 -9.12973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47144e+04 -1.53141e+04 -1.25677e+05 3.18472e+04 -9.38303e+04 Temperature Pressure (bar) Constr. rmsd 3.04634e+02 -8.71615e+01 2.01820e-04 DD step 13113999 load imb.: force 17.9% Step Time Lambda 13114000 262280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99657e+03 1.23737e+04 4.67887e+01 6.87953e+01 -9.18642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48159e+04 -1.53176e+04 -1.26512e+05 3.07300e+04 -9.57818e+04 Temperature Pressure (bar) Constr. rmsd 2.93948e+02 -3.08066e+01 1.87399e-04 DD step 13114499 load imb.: force 19.1% Step Time Lambda 13114500 262290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89353e+03 1.23597e+04 2.04139e+01 5.29427e+01 -9.14174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53860e+04 -1.52389e+04 -1.26716e+05 3.13007e+04 -9.54151e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 4.00003e+01 1.93089e-04 DD step 13114999 load imb.: force 20.6% Step Time Lambda 13115000 262300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96996e+03 1.23146e+04 3.90709e+01 6.12319e+01 -9.04942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54035e+04 -1.53649e+04 -1.25878e+05 3.11166e+04 -9.47612e+04 Temperature Pressure (bar) Constr. rmsd 2.97646e+02 6.37842e+01 1.91731e-04 DD step 13115499 load imb.: force 26.0% Step Time Lambda 13115500 262310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24064e+03 1.23404e+04 2.05730e+01 5.32199e+01 -9.09497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47224e+04 -1.52908e+04 -1.25308e+05 3.11466e+04 -9.41614e+04 Temperature Pressure (bar) Constr. rmsd 2.97933e+02 -6.09441e+01 2.00723e-04 DD step 13115999 load imb.: force 21.9% Step Time Lambda 13116000 262320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23966e+03 1.21417e+04 3.01552e+01 6.10933e+01 -9.12477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46809e+04 -1.51260e+04 -1.25582e+05 3.16280e+04 -9.39539e+04 Temperature Pressure (bar) Constr. rmsd 3.02537e+02 5.56931e+01 2.10310e-04 DD step 13116499 load imb.: force 18.5% Step Time Lambda 13116500 262330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94781e+03 1.22478e+04 3.51267e+01 6.89491e+01 -9.08286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52036e+04 -1.52340e+04 -1.25967e+05 3.16600e+04 -9.43067e+04 Temperature Pressure (bar) Constr. rmsd 3.02843e+02 2.38503e+01 2.01912e-04 DD step 13116999 load imb.: force 17.5% Step Time Lambda 13117000 262340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17244e+03 1.22412e+04 2.88050e+01 6.25066e+01 -9.10522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44547e+04 -1.52625e+04 -1.25264e+05 3.14686e+04 -9.37957e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 -3.65820e+01 1.91650e-04 DD step 13117499 load imb.: force 18.4% Step Time Lambda 13117500 262350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02751e+03 1.20316e+04 3.62279e+01 8.33425e+01 -9.11174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42839e+04 -1.51311e+04 -1.25354e+05 3.21464e+04 -9.32073e+04 Temperature Pressure (bar) Constr. rmsd 3.07496e+02 -2.64697e+00 1.95151e-04 DD step 13117999 load imb.: force 18.9% Step Time Lambda 13118000 262360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05683e+03 1.21368e+04 2.16172e+01 6.54739e+01 -9.11487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45706e+04 -1.51304e+04 -1.25569e+05 3.10833e+04 -9.44857e+04 Temperature Pressure (bar) Constr. rmsd 2.97327e+02 5.66403e+01 1.95526e-04 DD step 13118499 load imb.: force 19.3% Step Time Lambda 13118500 262370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05574e+03 1.22115e+04 2.92084e+01 5.78456e+01 -9.16894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45033e+04 -1.51282e+04 -1.25967e+05 3.10370e+04 -9.49296e+04 Temperature Pressure (bar) Constr. rmsd 2.96884e+02 2.96045e+01 1.89556e-04 DD step 13118999 load imb.: force 18.8% Step Time Lambda 13119000 262380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94253e+03 1.23493e+04 3.13345e+01 6.25306e+01 -9.10811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54846e+04 -1.52621e+04 -1.26442e+05 3.14949e+04 -9.49472e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 -2.76292e+01 2.05493e-04 DD step 13119499 load imb.: force 22.5% Step Time Lambda 13119500 262390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93651e+03 1.25105e+04 4.95422e+01 6.78809e+01 -9.14100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52026e+04 -1.52388e+04 -1.26287e+05 3.08495e+04 -9.54375e+04 Temperature Pressure (bar) Constr. rmsd 2.95090e+02 2.15104e+01 1.94471e-04 DD step 13119999 load imb.: force 20.2% Step Time Lambda 13120000 262400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08566e+03 1.22386e+04 3.37264e+01 6.64699e+01 -9.12383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47314e+04 -1.52402e+04 -1.25785e+05 3.16809e+04 -9.41046e+04 Temperature Pressure (bar) Constr. rmsd 3.03043e+02 -3.31114e+01 1.92863e-04 DD step 13120499 load imb.: force 20.7% Step Time Lambda 13120500 262410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19696e+03 1.22296e+04 2.58131e+01 6.78866e+01 -9.10898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50753e+04 -1.52922e+04 -1.25937e+05 3.14064e+04 -9.45307e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 1.36533e+01 1.90778e-04 DD step 13120999 load imb.: force 16.3% Step Time Lambda 13121000 262420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12922e+03 1.23193e+04 5.07884e+01 5.86314e+01 -9.10387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51955e+04 -1.52551e+04 -1.25931e+05 3.14122e+04 -9.45192e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 6.58833e+01 2.02055e-04 DD step 13121499 load imb.: force 18.4% Step Time Lambda 13121500 262430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93557e+03 1.23316e+04 4.06040e+01 8.02473e+01 -9.16865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41927e+04 -1.53019e+04 -1.25793e+05 3.12178e+04 -9.45753e+04 Temperature Pressure (bar) Constr. rmsd 2.98613e+02 -7.87919e+01 1.91186e-04 DD step 13121999 load imb.: force 20.7% Step Time Lambda 13122000 262440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99646e+03 1.22536e+04 4.31047e+01 7.34419e+01 -9.11029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50738e+04 -1.52008e+04 -1.26011e+05 3.14464e+04 -9.45644e+04 Temperature Pressure (bar) Constr. rmsd 3.00801e+02 -8.30532e+01 1.97811e-04 DD step 13122499 load imb.: force 18.4% Step Time Lambda 13122500 262450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10506e+03 1.25065e+04 1.76221e+01 6.79559e+01 -9.10261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56226e+04 -1.53681e+04 -1.26320e+05 3.17386e+04 -9.45810e+04 Temperature Pressure (bar) Constr. rmsd 3.03595e+02 2.12277e+01 2.14368e-04 DD step 13122999 load imb.: force 18.3% Step Time Lambda 13123000 262460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87987e+03 1.23585e+04 2.93233e+01 7.80317e+01 -9.13979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48869e+04 -1.52982e+04 -1.26237e+05 3.14331e+04 -9.48042e+04 Temperature Pressure (bar) Constr. rmsd 3.00673e+02 7.70759e+01 1.96302e-04 DD step 13123499 load imb.: force 19.5% Step Time Lambda 13123500 262470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95468e+03 1.21060e+04 2.25541e+01 5.66236e+01 -9.12036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48716e+04 -1.52134e+04 -1.26149e+05 3.07837e+04 -9.53650e+04 Temperature Pressure (bar) Constr. rmsd 2.94461e+02 -2.14774e+01 1.90409e-04 DD step 13123999 load imb.: force 20.1% Step Time Lambda 13124000 262480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90534e+03 1.22627e+04 3.40872e+01 5.83799e+01 -9.09286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49358e+04 -1.53031e+04 -1.25907e+05 3.09705e+04 -9.49365e+04 Temperature Pressure (bar) Constr. rmsd 2.96248e+02 -1.13251e+02 1.87090e-04 DD step 13124499 load imb.: force 19.2% Step Time Lambda 13124500 262490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15710e+03 1.23182e+04 2.18944e+01 5.86949e+01 -9.09416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53957e+04 -1.53434e+04 -1.26125e+05 3.15477e+04 -9.45772e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 8.16498e+00 2.02770e-04 DD step 13124999 load imb.: force 20.9% Step Time Lambda 13125000 262500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03388e+03 1.22397e+04 3.20581e+01 7.23087e+01 -9.17324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38284e+04 -1.52855e+04 -1.25468e+05 3.14496e+04 -9.40188e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 -7.89020e+00 1.90822e-04 DD step 13125499 load imb.: force 17.0% Step Time Lambda 13125500 262510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19292e+03 1.24694e+04 3.51776e+01 5.21485e+01 -9.03725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57825e+04 -1.53466e+04 -1.25752e+05 3.08557e+04 -9.48963e+04 Temperature Pressure (bar) Constr. rmsd 2.95150e+02 4.15126e+01 1.98766e-04 DD step 13125999 load imb.: force 20.4% Step Time Lambda 13126000 262520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89128e+03 1.22643e+04 4.21752e+01 6.21794e+01 -9.15504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48084e+04 -1.53083e+04 -1.26407e+05 3.12192e+04 -9.51880e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 -1.92446e+01 1.93278e-04 DD step 13126499 load imb.: force 20.9% Step Time Lambda 13126500 262530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00106e+03 1.22422e+04 2.58542e+01 4.69364e+01 -9.09456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45713e+04 -1.51168e+04 -1.25318e+05 3.10921e+04 -9.42255e+04 Temperature Pressure (bar) Constr. rmsd 2.97411e+02 1.72552e+01 1.89192e-04 DD step 13126999 load imb.: force 24.0% Step Time Lambda 13127000 262540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35041e+03 1.22194e+04 2.95862e+01 5.58988e+01 -9.12426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42660e+04 -1.53028e+04 -1.25156e+05 3.22549e+04 -9.29013e+04 Temperature Pressure (bar) Constr. rmsd 3.08534e+02 -3.30044e+01 2.17741e-04 DD step 13127499 load imb.: force 17.5% Step Time Lambda 13127500 262550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01061e+03 1.21563e+04 3.75778e+01 6.36447e+01 -9.08706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54286e+04 -1.52821e+04 -1.26313e+05 3.14393e+04 -9.48738e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 3.18605e+01 1.93767e-04 DD step 13127999 load imb.: force 18.5% Step Time Lambda 13128000 262560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92393e+03 1.23553e+04 3.04189e+01 7.00520e+01 -9.14083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56422e+04 -1.52484e+04 -1.26919e+05 3.17223e+04 -9.51969e+04 Temperature Pressure (bar) Constr. rmsd 3.03439e+02 -2.75488e+01 1.92760e-04 DD step 13128499 load imb.: force 18.4% Step Time Lambda 13128500 262570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07462e+03 1.23046e+04 3.36500e+01 5.66362e+01 -9.15116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51155e+04 -1.53287e+04 -1.26486e+05 3.14528e+04 -9.50335e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 6.82662e-01 1.94384e-04 DD step 13128999 load imb.: force 20.3% Step Time Lambda 13129000 262580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00219e+03 1.24420e+04 2.79246e+01 7.14787e+01 -9.09620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51949e+04 -1.53118e+04 -1.25925e+05 3.13731e+04 -9.45520e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 -9.73761e+01 1.86450e-04 DD step 13129499 load imb.: force 17.0% Step Time Lambda 13129500 262590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06553e+03 1.24193e+04 3.11078e+01 4.93688e+01 -9.10559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48111e+04 -1.51951e+04 -1.25497e+05 3.15943e+04 -9.39025e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 -1.50383e+00 1.97093e-04 DD step 13129999 load imb.: force 21.7% Step Time Lambda 13130000 262600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01603e+03 1.21735e+04 4.01372e+01 5.80318e+01 -9.04351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53736e+04 -1.52696e+04 -1.25791e+05 3.13668e+04 -9.44238e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 -9.26600e+01 2.00762e-04 DD step 13130499 load imb.: force 21.4% Step Time Lambda 13130500 262610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98795e+03 1.23687e+04 2.65999e+01 5.24894e+01 -9.11276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52720e+04 -1.51438e+04 -1.26108e+05 3.12697e+04 -9.48381e+04 Temperature Pressure (bar) Constr. rmsd 2.99110e+02 6.24082e+01 1.80771e-04 DD step 13130999 load imb.: force 17.7% Step Time Lambda 13131000 262620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91421e+03 1.23222e+04 2.58497e+01 6.78760e+01 -9.11576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57635e+04 -1.52567e+04 -1.26848e+05 3.14432e+04 -9.54044e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 7.08328e+01 1.98740e-04 DD step 13131499 load imb.: force 18.9% Step Time Lambda 13131500 262630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98263e+03 1.23850e+04 3.11227e+01 6.06850e+01 -9.10664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44055e+04 -1.52677e+04 -1.25280e+05 3.09630e+04 -9.43172e+04 Temperature Pressure (bar) Constr. rmsd 2.96176e+02 -6.55158e+01 1.91129e-04 DD step 13131999 load imb.: force 19.2% Step Time Lambda 13132000 262640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00092e+03 1.22306e+04 3.42737e+01 5.94311e+01 -9.09945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51000e+04 -1.50763e+04 -1.25845e+05 3.12467e+04 -9.45988e+04 Temperature Pressure (bar) Constr. rmsd 2.98890e+02 2.18974e+01 1.95243e-04 DD step 13132499 load imb.: force 18.1% Step Time Lambda 13132500 262650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04538e+03 1.21803e+04 2.42930e+01 5.46972e+01 -9.10936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43921e+04 -1.51362e+04 -1.25317e+05 3.13014e+04 -9.40157e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 7.40995e-01 2.03118e-04 DD step 13132999 load imb.: force 22.0% Step Time Lambda 13133000 262660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11744e+03 1.25495e+04 3.42097e+01 5.85075e+01 -9.09878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53558e+04 -1.53250e+04 -1.25909e+05 3.16592e+04 -9.42498e+04 Temperature Pressure (bar) Constr. rmsd 3.02835e+02 8.02418e+01 1.91653e-04 DD step 13133499 load imb.: force 20.3% Step Time Lambda 13133500 262670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09145e+03 1.22495e+04 4.35002e+01 7.24768e+01 -9.07938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47806e+04 -1.52118e+04 -1.25329e+05 3.11129e+04 -9.42165e+04 Temperature Pressure (bar) Constr. rmsd 2.97610e+02 -4.91047e+01 1.93962e-04 DD step 13133999 load imb.: force 21.3% Step Time Lambda 13134000 262680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91889e+03 1.21025e+04 4.10086e+01 4.84881e+01 -9.10115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42008e+04 -1.50164e+04 -1.25118e+05 3.13005e+04 -9.38174e+04 Temperature Pressure (bar) Constr. rmsd 2.99404e+02 5.26149e+01 1.93172e-04 DD step 13134499 load imb.: force 19.6% Step Time Lambda 13134500 262690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92189e+03 1.23522e+04 2.41948e+01 5.93282e+01 -9.09366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45595e+04 -1.50289e+04 -1.25167e+05 3.10058e+04 -9.41615e+04 Temperature Pressure (bar) Constr. rmsd 2.96586e+02 -7.17103e+01 1.96567e-04 DD step 13134999 load imb.: force 18.6% Step Time Lambda 13135000 262700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01633e+03 1.25674e+04 4.20643e+01 8.37936e+01 -9.12740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54505e+04 -1.54099e+04 -1.26425e+05 3.15830e+04 -9.48418e+04 Temperature Pressure (bar) Constr. rmsd 3.02107e+02 -2.55571e+01 1.98699e-04 DD step 13135499 load imb.: force 21.8% Step Time Lambda 13135500 262710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94019e+03 1.22675e+04 2.23417e+01 7.03505e+01 -9.10325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44166e+04 -1.52798e+04 -1.25428e+05 3.15793e+04 -9.38492e+04 Temperature Pressure (bar) Constr. rmsd 3.02071e+02 -4.17616e+01 1.92089e-04 DD step 13135999 load imb.: force 17.9% Step Time Lambda 13136000 262720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00466e+03 1.22875e+04 3.13283e+01 6.85763e+01 -9.13681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50354e+04 -1.53172e+04 -1.26329e+05 3.11293e+04 -9.51992e+04 Temperature Pressure (bar) Constr. rmsd 2.97767e+02 -9.05077e+00 1.85511e-04 DD step 13136499 load imb.: force 20.9% Step Time Lambda 13136500 262730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10440e+03 1.23207e+04 2.79720e+01 6.32846e+01 -9.07150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49848e+04 -1.52673e+04 -1.25451e+05 3.17189e+04 -9.37318e+04 Temperature Pressure (bar) Constr. rmsd 3.03407e+02 5.39288e+01 2.08036e-04 DD step 13136999 load imb.: force 16.9% Step Time Lambda 13137000 262740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12796e+03 1.21803e+04 2.82172e+01 6.16596e+01 -9.10523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46143e+04 -1.52189e+04 -1.25487e+05 3.11940e+04 -9.42933e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 9.72435e+00 1.97059e-04 DD step 13137499 load imb.: force 19.9% Step Time Lambda 13137500 262750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04417e+03 1.23213e+04 4.87672e+01 5.09815e+01 -9.12688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48971e+04 -1.53544e+04 -1.26055e+05 3.13510e+04 -9.47041e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 6.27920e+01 1.95742e-04 DD step 13137999 load imb.: force 18.5% Step Time Lambda 13138000 262760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06264e+03 1.21857e+04 2.70671e+01 7.54146e+01 -9.08803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49188e+04 -1.52333e+04 -1.25682e+05 3.14124e+04 -9.42692e+04 Temperature Pressure (bar) Constr. rmsd 3.00475e+02 -1.15950e+02 1.93373e-04 DD step 13138499 load imb.: force 18.6% Step Time Lambda 13138500 262770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03702e+03 1.23129e+04 3.43472e+01 6.17396e+01 -9.08448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53352e+04 -1.54367e+04 -1.26171e+05 3.12030e+04 -9.49677e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 -4.26425e+01 2.01272e-04 DD step 13138999 load imb.: force 20.7% Step Time Lambda 13139000 262780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08169e+03 1.21736e+04 4.17392e+01 6.45972e+01 -9.11865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43451e+04 -1.52797e+04 -1.25450e+05 3.08607e+04 -9.45890e+04 Temperature Pressure (bar) Constr. rmsd 2.95197e+02 3.87521e+01 1.95950e-04 DD step 13139499 load imb.: force 20.4% Step Time Lambda 13139500 262790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83854e+03 1.19937e+04 2.58271e+01 5.81778e+01 -9.13066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43892e+04 -1.48961e+04 -1.25676e+05 3.13164e+04 -9.43592e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 7.32858e+00 1.87468e-04 DD step 13139999 load imb.: force 19.5% Step Time Lambda 13140000 262800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00499e+03 1.23246e+04 2.73609e+01 5.77137e+01 -9.09301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51248e+04 -1.52671e+04 -1.25907e+05 3.12616e+04 -9.46457e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 1.02863e+01 1.89725e-04 DD step 13140499 load imb.: force 18.8% Step Time Lambda 13140500 262810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08710e+03 1.24129e+04 2.70676e+01 5.66053e+01 -9.12523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50079e+04 -1.54003e+04 -1.26077e+05 3.17696e+04 -9.43072e+04 Temperature Pressure (bar) Constr. rmsd 3.03892e+02 5.59702e+01 2.04134e-04 DD step 13140999 load imb.: force 18.5% Step Time Lambda 13141000 262820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04263e+03 1.21494e+04 1.48873e+01 6.55629e+01 -9.12147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47783e+04 -1.51086e+04 -1.25829e+05 3.11211e+04 -9.47081e+04 Temperature Pressure (bar) Constr. rmsd 2.97689e+02 -1.56581e+01 2.00233e-04 DD step 13141499 load imb.: force 20.8% Step Time Lambda 13141500 262830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09427e+03 1.24375e+04 2.63223e+01 5.76452e+01 -9.10722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45860e+04 -1.53406e+04 -1.25383e+05 3.16402e+04 -9.37429e+04 Temperature Pressure (bar) Constr. rmsd 3.02654e+02 -3.86319e+01 1.95315e-04 DD step 13141999 load imb.: force 20.6% Step Time Lambda 13142000 262840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06569e+03 1.22788e+04 2.66961e+01 8.47602e+01 -9.09845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46567e+04 -1.53224e+04 -1.25508e+05 3.14995e+04 -9.40082e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 5.06277e+01 2.04166e-04 DD step 13142499 load imb.: force 19.6% Step Time Lambda 13142500 262850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97972e+03 1.21280e+04 1.94050e+01 5.27358e+01 -9.14007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44998e+04 -1.52261e+04 -1.25947e+05 3.08342e+04 -9.51125e+04 Temperature Pressure (bar) Constr. rmsd 2.94944e+02 -1.69731e+01 1.92258e-04 DD step 13142999 load imb.: force 18.8% Step Time Lambda 13143000 262860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92517e+03 1.22962e+04 3.89690e+01 8.43082e+01 -9.11477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52219e+04 -1.51973e+04 -1.26222e+05 3.19295e+04 -9.42928e+04 Temperature Pressure (bar) Constr. rmsd 3.05421e+02 1.43584e+01 2.01257e-04 DD step 13143499 load imb.: force 17.6% Step Time Lambda 13143500 262870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21918e+03 1.22725e+04 3.10649e+01 6.50926e+01 -9.09132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47255e+04 -1.53692e+04 -1.25420e+05 3.08040e+04 -9.46161e+04 Temperature Pressure (bar) Constr. rmsd 2.94655e+02 -7.90667e+00 1.99622e-04 DD step 13143999 load imb.: force 17.3% Step Time Lambda 13144000 262880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15964e+03 1.24113e+04 4.14006e+01 8.10168e+01 -9.12569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46501e+04 -1.52913e+04 -1.25505e+05 3.12174e+04 -9.42877e+04 Temperature Pressure (bar) Constr. rmsd 2.98609e+02 -1.00352e+01 1.93728e-04 DD step 13144499 load imb.: force 16.8% Step Time Lambda 13144500 262890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01893e+03 1.22393e+04 3.18602e+01 7.18638e+01 -9.14125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47108e+04 -1.53098e+04 -1.26071e+05 3.13040e+04 -9.47671e+04 Temperature Pressure (bar) Constr. rmsd 2.99438e+02 3.36890e+01 1.97340e-04 DD step 13144999 load imb.: force 19.9% Step Time Lambda 13145000 262900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09641e+03 1.20718e+04 2.98607e+01 5.89738e+01 -9.09725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51094e+04 -1.52747e+04 -1.26100e+05 3.13005e+04 -9.47991e+04 Temperature Pressure (bar) Constr. rmsd 2.99404e+02 -4.63193e+00 1.91569e-04 DD step 13145499 load imb.: force 16.9% Step Time Lambda 13145500 262910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19347e+03 1.21394e+04 3.55512e+01 4.73702e+01 -9.09422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53690e+04 -1.52780e+04 -1.26173e+05 3.15313e+04 -9.46421e+04 Temperature Pressure (bar) Constr. rmsd 3.01612e+02 5.16485e+01 1.86837e-04 DD step 13145999 load imb.: force 18.0% Step Time Lambda 13146000 262920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23331e+03 1.22302e+04 3.20018e+01 6.26216e+01 -9.17808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50016e+04 -1.53542e+04 -1.26578e+05 3.15557e+04 -9.50227e+04 Temperature Pressure (bar) Constr. rmsd 3.01846e+02 -5.83624e+01 1.91534e-04 DD step 13146499 load imb.: force 19.1% Step Time Lambda 13146500 262930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17363e+03 1.23913e+04 3.74773e+01 4.60689e+01 -9.08160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54981e+04 -1.52893e+04 -1.25955e+05 3.17993e+04 -9.41555e+04 Temperature Pressure (bar) Constr. rmsd 3.04176e+02 1.66581e+01 1.95534e-04 DD step 13146999 load imb.: force 18.8% Step Time Lambda 13147000 262940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05379e+03 1.25965e+04 3.40182e+01 5.86528e+01 -9.08086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56029e+04 -1.54922e+04 -1.26161e+05 3.19854e+04 -9.41753e+04 Temperature Pressure (bar) Constr. rmsd 3.05956e+02 5.06776e+00 2.01670e-04 DD step 13147499 load imb.: force 17.4% Step Time Lambda 13147500 262950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14198e+03 1.23133e+04 6.67179e+01 5.61242e+01 -9.10512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53838e+04 -1.53908e+04 -1.26248e+05 3.09606e+04 -9.52870e+04 Temperature Pressure (bar) Constr. rmsd 2.96153e+02 -6.11952e+01 1.88292e-04 DD step 13147999 load imb.: force 18.0% Step Time Lambda 13148000 262960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89560e+03 1.21812e+04 2.93796e+01 5.17665e+01 -9.11787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52404e+04 -1.50856e+04 -1.26347e+05 3.14430e+04 -9.49038e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 7.63491e+01 1.95421e-04 DD step 13148499 load imb.: force 18.6% Step Time Lambda 13148500 262970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97287e+03 1.23467e+04 3.29687e+01 5.85339e+01 -9.09555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48219e+04 -1.53122e+04 -1.25678e+05 3.14808e+04 -9.41977e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 -5.32393e+01 1.88427e-04 DD step 13148999 load imb.: force 19.2% Step Time Lambda 13149000 262980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22357e+03 1.23874e+04 5.05525e+01 9.38309e+01 -9.08552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51392e+04 -1.53758e+04 -1.25615e+05 3.11453e+04 -9.44695e+04 Temperature Pressure (bar) Constr. rmsd 2.97920e+02 -3.02584e+01 1.98306e-04 DD step 13149499 load imb.: force 17.6% Step Time Lambda 13149500 262990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97199e+03 1.22511e+04 1.89374e+01 7.59410e+01 -9.17189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46193e+04 -1.51869e+04 -1.26207e+05 3.11955e+04 -9.50116e+04 Temperature Pressure (bar) Constr. rmsd 2.98400e+02 7.65426e+00 1.90447e-04 DD step 13149999 load imb.: force 17.3% Step Time Lambda 13150000 263000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13825e+03 1.24338e+04 3.56286e+01 7.44282e+01 -9.18962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47196e+04 -1.53248e+04 -1.26258e+05 3.15288e+04 -9.47295e+04 Temperature Pressure (bar) Constr. rmsd 3.01589e+02 -4.17157e+01 1.99466e-04 DD step 13150499 load imb.: force 17.9% Step Time Lambda 13150500 263010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12816e+03 1.22834e+04 3.39915e+01 8.83803e+01 -9.08648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45707e+04 -1.52759e+04 -1.25178e+05 3.13805e+04 -9.37970e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 -6.47298e+01 1.84959e-04 DD step 13150999 load imb.: force 20.3% Step Time Lambda 13151000 263020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91963e+03 1.21600e+04 2.91179e+01 8.16093e+01 -9.05397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41231e+04 -1.51099e+04 -1.24582e+05 3.13625e+04 -9.32198e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 3.92730e+01 1.90353e-04 DD step 13151499 load imb.: force 20.2% Step Time Lambda 13151500 263030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06596e+03 1.22322e+04 2.73499e+01 6.86108e+01 -9.17280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47924e+04 -1.51653e+04 -1.26292e+05 3.15186e+04 -9.47729e+04 Temperature Pressure (bar) Constr. rmsd 3.01491e+02 5.71542e+01 1.91166e-04 DD step 13151999 load imb.: force 21.8% Step Time Lambda 13152000 263040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94771e+03 1.20233e+04 1.87293e+01 6.11969e+01 -9.08626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42925e+04 -1.51730e+04 -1.25277e+05 3.10907e+04 -9.41865e+04 Temperature Pressure (bar) Constr. rmsd 2.97398e+02 -4.98995e+01 2.02215e-04 DD step 13152499 load imb.: force 20.0% Step Time Lambda 13152500 263050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86842e+03 1.22053e+04 2.95158e+01 8.19238e+01 -9.12443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47389e+04 -1.52648e+04 -1.26063e+05 3.13465e+04 -9.47163e+04 Temperature Pressure (bar) Constr. rmsd 2.99844e+02 4.22322e+01 1.99163e-04 DD step 13152999 load imb.: force 20.1% Step Time Lambda 13153000 263060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96749e+03 1.25465e+04 3.24976e+01 5.64255e+01 -9.05170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57316e+04 -1.53074e+04 -1.25953e+05 3.12970e+04 -9.46561e+04 Temperature Pressure (bar) Constr. rmsd 2.99371e+02 -3.56916e+01 1.97615e-04 DD step 13153499 load imb.: force 17.7% Step Time Lambda 13153500 263070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06098e+03 1.21330e+04 4.08183e+01 4.11244e+01 -9.18197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48288e+04 -1.51958e+04 -1.26568e+05 3.18229e+04 -9.47455e+04 Temperature Pressure (bar) Constr. rmsd 3.04401e+02 -5.88201e+01 1.91597e-04 DD step 13153999 load imb.: force 18.0% Step Time Lambda 13154000 263080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91882e+03 1.22485e+04 3.05165e+01 5.49172e+01 -9.06451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45363e+04 -1.51704e+04 -1.25099e+05 3.09783e+04 -9.41208e+04 Temperature Pressure (bar) Constr. rmsd 2.96322e+02 5.93727e+01 1.94416e-04 DD step 13154499 load imb.: force 20.6% Step Time Lambda 13154500 263090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12393e+03 1.22974e+04 2.83072e+01 5.36669e+01 -9.16622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49610e+04 -1.52872e+04 -1.26407e+05 3.18515e+04 -9.45557e+04 Temperature Pressure (bar) Constr. rmsd 3.04675e+02 2.60440e+01 2.13407e-04 DD step 13154999 load imb.: force 20.7% Step Time Lambda 13155000 263100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84171e+03 1.21581e+04 3.77450e+01 7.78301e+01 -9.10473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45049e+04 -1.51977e+04 -1.25634e+05 3.12479e+04 -9.43865e+04 Temperature Pressure (bar) Constr. rmsd 2.98901e+02 9.82753e+00 1.96568e-04 DD step 13155499 load imb.: force 19.5% Step Time Lambda 13155500 263110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88796e+03 1.20145e+04 3.51811e+01 6.90864e+01 -9.06138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41120e+04 -1.50521e+04 -1.24771e+05 3.13644e+04 -9.34067e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 -1.07788e+02 1.94501e-04 DD step 13155999 load imb.: force 19.5% Step Time Lambda 13156000 263120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19983e+03 1.23295e+04 4.77042e+01 5.78719e+01 -9.07986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55309e+04 -1.53747e+04 -1.26069e+05 3.11175e+04 -9.49518e+04 Temperature Pressure (bar) Constr. rmsd 2.97654e+02 -7.78402e+00 1.93595e-04 DD step 13156499 load imb.: force 20.3% Step Time Lambda 13156500 263130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15826e+03 1.21922e+04 4.97996e+01 6.48915e+01 -9.08430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52520e+04 -1.53886e+04 -1.26018e+05 3.16511e+04 -9.43673e+04 Temperature Pressure (bar) Constr. rmsd 3.02758e+02 5.25764e+01 2.01528e-04 DD step 13156999 load imb.: force 20.7% Step Time Lambda 13157000 263140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07471e+03 1.20856e+04 2.92166e+01 7.77356e+01 -9.14704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40785e+04 -1.51510e+04 -1.25433e+05 3.16696e+04 -9.37629e+04 Temperature Pressure (bar) Constr. rmsd 3.02936e+02 3.10307e+01 1.91829e-04 DD step 13157499 load imb.: force 20.7% Step Time Lambda 13157500 263150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26172e+03 1.23613e+04 3.71838e+01 5.81010e+01 -9.10060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48060e+04 -1.54669e+04 -1.25561e+05 3.19231e+04 -9.36374e+04 Temperature Pressure (bar) Constr. rmsd 3.05360e+02 -1.23424e+02 1.92205e-04 DD step 13157999 load imb.: force 20.3% Step Time Lambda 13158000 263160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10946e+03 1.22458e+04 2.68132e+01 6.10146e+01 -9.14533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50860e+04 -1.52637e+04 -1.26360e+05 3.13233e+04 -9.50366e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 2.11363e+01 1.90134e-04 DD step 13158499 load imb.: force 19.3% Step Time Lambda 13158500 263170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15696e+03 1.21376e+04 2.93998e+01 4.23361e+01 -9.10618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42920e+04 -1.52961e+04 -1.25284e+05 3.15103e+04 -9.37733e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 -2.97825e+01 2.04651e-04 DD step 13158999 load imb.: force 19.4% Step Time Lambda 13159000 263180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03330e+03 1.21918e+04 3.45890e+01 4.54275e+01 -9.14907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43239e+04 -1.52062e+04 -1.25716e+05 3.22066e+04 -9.35090e+04 Temperature Pressure (bar) Constr. rmsd 3.08072e+02 5.66764e+01 2.05696e-04 DD step 13159499 load imb.: force 17.1% Step Time Lambda 13159500 263190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20338e+03 1.22972e+04 1.49313e+01 6.47301e+01 -9.09542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49335e+04 -1.54216e+04 -1.25729e+05 3.14522e+04 -9.42768e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 -1.60889e+01 2.00932e-04 DD step 13159999 load imb.: force 18.0% Step Time Lambda 13160000 263200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18128e+03 1.20004e+04 3.80312e+01 6.01131e+01 -9.18842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41176e+04 -1.50738e+04 -1.25796e+05 3.06572e+04 -9.51385e+04 Temperature Pressure (bar) Constr. rmsd 2.93251e+02 2.50889e+01 2.00907e-04 DD step 13160499 load imb.: force 21.0% Step Time Lambda 13160500 263210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06319e+03 1.22009e+04 2.35370e+01 5.35137e+01 -9.12194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41641e+04 -1.53209e+04 -1.25363e+05 3.09820e+04 -9.43813e+04 Temperature Pressure (bar) Constr. rmsd 2.96357e+02 -4.69047e+01 2.05703e-04 DD step 13160999 load imb.: force 17.2% Step Time Lambda 13161000 263220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10561e+03 1.20469e+04 2.10322e+01 5.98922e+01 -9.11596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44599e+04 -1.51643e+04 -1.25550e+05 3.16123e+04 -9.39382e+04 Temperature Pressure (bar) Constr. rmsd 3.02387e+02 7.77846e+01 1.89892e-04 DD step 13161499 load imb.: force 19.7% Step Time Lambda 13161500 263230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07445e+03 1.21371e+04 4.31565e+01 6.77622e+01 -9.11683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42151e+04 -1.51002e+04 -1.25161e+05 3.11269e+04 -9.40342e+04 Temperature Pressure (bar) Constr. rmsd 2.97744e+02 -2.91002e+01 1.86096e-04 DD step 13161999 load imb.: force 19.0% Step Time Lambda 13162000 263240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97439e+03 1.20959e+04 4.29137e+01 5.12248e+01 -9.12427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51011e+04 -1.52734e+04 -1.26453e+05 3.15348e+04 -9.49180e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 -3.12793e+01 2.16816e-04 DD step 13162499 load imb.: force 18.4% Step Time Lambda 13162500 263250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20638e+03 1.22486e+04 4.82539e+01 6.95147e+01 -9.16719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45970e+04 -1.52564e+04 -1.25953e+05 3.18610e+04 -9.40916e+04 Temperature Pressure (bar) Constr. rmsd 3.04766e+02 2.04976e+01 1.99214e-04 DD step 13162999 load imb.: force 17.9% Step Time Lambda 13163000 263260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12814e+03 1.20887e+04 2.27420e+01 5.94895e+01 -9.14735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48005e+04 -1.52325e+04 -1.26207e+05 3.15377e+04 -9.46697e+04 Temperature Pressure (bar) Constr. rmsd 3.01674e+02 4.01820e+01 2.01254e-04 DD step 13163499 load imb.: force 18.8% Step Time Lambda 13163500 263270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05992e+03 1.21965e+04 2.26582e+01 5.47083e+01 -9.08817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50076e+04 -1.52649e+04 -1.25820e+05 3.17954e+04 -9.40250e+04 Temperature Pressure (bar) Constr. rmsd 3.04138e+02 1.34849e+01 1.90444e-04 DD step 13163999 load imb.: force 21.4% Step Time Lambda 13164000 263280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00227e+03 1.21666e+04 2.31564e+01 5.38641e+01 -9.08573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51350e+04 -1.53134e+04 -1.26060e+05 3.15282e+04 -9.45317e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 -4.96305e+01 1.93422e-04 DD step 13164499 load imb.: force 20.1% Step Time Lambda 13164500 263290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09573e+03 1.22485e+04 2.37665e+01 3.82539e+01 -9.12367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46696e+04 -1.53590e+04 -1.25859e+05 3.11788e+04 -9.46802e+04 Temperature Pressure (bar) Constr. rmsd 2.98240e+02 4.13876e+01 1.86853e-04 DD step 13164999 load imb.: force 19.0% Step Time Lambda 13165000 263300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.70666e+03 1.20765e+04 2.89994e+01 5.02418e+01 -9.14511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46713e+04 -1.50798e+04 -1.26340e+05 3.11383e+04 -9.52015e+04 Temperature Pressure (bar) Constr. rmsd 2.97853e+02 -8.99980e+01 1.90865e-04 DD step 13165499 load imb.: force 18.8% Step Time Lambda 13165500 263310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99562e+03 1.21668e+04 2.09493e+01 7.52361e+01 -9.09724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42959e+04 -1.51390e+04 -1.25149e+05 3.11691e+04 -9.39797e+04 Temperature Pressure (bar) Constr. rmsd 2.98147e+02 -1.97077e+01 1.99588e-04 DD step 13165999 load imb.: force 19.5% Step Time Lambda 13166000 263320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15322e+03 1.23104e+04 3.07729e+01 6.42849e+01 -9.10543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51847e+04 -1.53210e+04 -1.26001e+05 3.11525e+04 -9.48488e+04 Temperature Pressure (bar) Constr. rmsd 2.97989e+02 8.94734e+01 1.95919e-04 DD step 13166499 load imb.: force 20.1% Step Time Lambda 13166500 263330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15151e+03 1.22618e+04 3.44949e+01 6.14526e+01 -9.11004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47527e+04 -1.52871e+04 -1.25631e+05 3.09649e+04 -9.46660e+04 Temperature Pressure (bar) Constr. rmsd 2.96195e+02 4.57970e+01 1.85685e-04 DD step 13166999 load imb.: force 18.5% Step Time Lambda 13167000 263340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01166e+03 1.20395e+04 4.30521e+01 5.79910e+01 -9.14988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52295e+04 -1.52134e+04 -1.26789e+05 3.15436e+04 -9.52459e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 -1.24649e+01 1.98206e-04 DD step 13167499 load imb.: force 17.0% Step Time Lambda 13167500 263350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06116e+03 1.21061e+04 5.45942e+01 8.80611e+01 -9.11653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46939e+04 -1.51506e+04 -1.25700e+05 3.11831e+04 -9.45168e+04 Temperature Pressure (bar) Constr. rmsd 2.98282e+02 1.73694e+01 1.88873e-04 DD step 13167999 load imb.: force 20.3% Step Time Lambda 13168000 263360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10996e+03 1.21879e+04 2.72690e+01 6.38967e+01 -9.15583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45084e+04 -1.52167e+04 -1.25894e+05 3.14483e+04 -9.44461e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 -5.88187e+00 2.02458e-04 DD step 13168499 load imb.: force 18.5% Step Time Lambda 13168500 263370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07702e+03 1.23083e+04 2.78237e+01 4.94319e+01 -9.07859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45555e+04 -1.52622e+04 -1.25141e+05 3.15708e+04 -9.35702e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 -3.02279e+01 1.92892e-04 DD step 13168999 load imb.: force 19.1% Step Time Lambda 13169000 263380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91968e+03 1.21318e+04 2.80334e+01 4.68474e+01 -9.12045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47631e+04 -1.50851e+04 -1.25926e+05 3.20425e+04 -9.38837e+04 Temperature Pressure (bar) Constr. rmsd 3.06502e+02 -5.97708e+00 2.11392e-04 DD step 13169499 load imb.: force 20.2% Step Time Lambda 13169500 263390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99872e+03 1.21978e+04 2.31826e+01 6.39247e+01 -9.12616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49852e+04 -1.51342e+04 -1.26097e+05 3.17280e+04 -9.43693e+04 Temperature Pressure (bar) Constr. rmsd 3.03494e+02 8.35576e+01 1.95459e-04 DD step 13169999 load imb.: force 19.1% Step Time Lambda 13170000 263400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98849e+03 1.22786e+04 2.97626e+01 5.76927e+01 -9.13595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48660e+04 -1.51879e+04 -1.26059e+05 3.13053e+04 -9.47535e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 6.82976e+01 1.90871e-04 DD step 13170499 load imb.: force 25.7% Step Time Lambda 13170500 263410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04484e+03 1.23254e+04 3.68629e+01 5.59461e+01 -9.15312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50015e+04 -1.53109e+04 -1.26381e+05 3.11047e+04 -9.52758e+04 Temperature Pressure (bar) Constr. rmsd 2.97532e+02 1.72070e+01 1.92063e-04 DD step 13170999 load imb.: force 16.9% Step Time Lambda 13171000 263420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04879e+03 1.23229e+04 2.19219e+01 5.95985e+01 -9.10871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51420e+04 -1.52507e+04 -1.26027e+05 3.12864e+04 -9.47403e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 -7.07212e+00 1.87850e-04 DD step 13171499 load imb.: force 22.4% Step Time Lambda 13171500 263430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95646e+03 1.20962e+04 3.14650e+01 6.33782e+01 -9.13843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40557e+04 -1.51784e+04 -1.25471e+05 3.15148e+04 -9.39561e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 4.05182e+01 2.07463e-04 DD step 13171999 load imb.: force 18.8% Step Time Lambda 13172000 263440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09484e+03 1.22227e+04 2.22415e+01 6.10455e+01 -9.15714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50499e+04 -1.53345e+04 -1.26555e+05 3.10602e+04 -9.54949e+04 Temperature Pressure (bar) Constr. rmsd 2.97106e+02 2.54273e+01 1.83824e-04 DD step 13172499 load imb.: force 19.2% Step Time Lambda 13172500 263450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95177e+03 1.20993e+04 3.34078e+01 6.99192e+01 -9.16303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42971e+04 -1.51100e+04 -1.25883e+05 3.13068e+04 -9.45763e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 -6.04004e+01 1.93690e-04 DD step 13172999 load imb.: force 18.7% Step Time Lambda 13173000 263460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94938e+03 1.23506e+04 3.24131e+01 5.99291e+01 -9.13781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51037e+04 -1.53761e+04 -1.26466e+05 3.15506e+04 -9.49149e+04 Temperature Pressure (bar) Constr. rmsd 3.01797e+02 -9.10464e+01 1.93312e-04 DD step 13173499 load imb.: force 23.8% Step Time Lambda 13173500 263470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05151e+03 1.23320e+04 2.71417e+01 5.59468e+01 -9.12689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53885e+04 -1.53527e+04 -1.26544e+05 3.13182e+04 -9.52254e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 3.66354e+01 1.97491e-04 DD step 13173999 load imb.: force 21.0% Step Time Lambda 13174000 263480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19535e+03 1.24758e+04 3.18923e+01 6.28586e+01 -9.17712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55862e+04 -1.54973e+04 -1.27089e+05 3.12554e+04 -9.58334e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 6.37857e+01 1.92243e-04 DD step 13174499 load imb.: force 17.6% Step Time Lambda 13174500 263490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00890e+03 1.22509e+04 2.97737e+01 4.79139e+01 -9.14344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46437e+04 -1.52162e+04 -1.25957e+05 3.21241e+04 -9.38326e+04 Temperature Pressure (bar) Constr. rmsd 3.07283e+02 -5.39196e+01 1.96070e-04 DD step 13174999 load imb.: force 21.9% Step Time Lambda 13175000 263500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02615e+03 1.21633e+04 2.77928e+01 6.58364e+01 -9.11715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51115e+04 -1.51151e+04 -1.26115e+05 3.11823e+04 -9.49327e+04 Temperature Pressure (bar) Constr. rmsd 2.98274e+02 -5.25756e+01 1.96967e-04 DD step 13175499 load imb.: force 21.8% Step Time Lambda 13175500 263510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15107e+03 1.20544e+04 3.48044e+01 6.32733e+01 -9.16878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42562e+04 -1.50914e+04 -1.25732e+05 3.12794e+04 -9.44524e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 2.22484e+01 1.89940e-04 DD step 13175999 load imb.: force 19.9% Step Time Lambda 13176000 263520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06067e+03 1.24761e+04 2.93786e+01 7.49422e+01 -9.14640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52846e+04 -1.52881e+04 -1.26396e+05 3.15048e+04 -9.48909e+04 Temperature Pressure (bar) Constr. rmsd 3.01359e+02 4.38075e+01 1.97346e-04 DD step 13176499 load imb.: force 18.1% Step Time Lambda 13176500 263530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25953e+03 1.23649e+04 3.47012e+01 4.66363e+01 -9.09477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49709e+04 -1.53041e+04 -1.25517e+05 3.12739e+04 -9.42431e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 -4.99368e+01 2.04218e-04 DD step 13176999 load imb.: force 20.5% Step Time Lambda 13177000 263540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17153e+03 1.21909e+04 2.98839e+01 4.54650e+01 -9.13141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47189e+04 -1.52441e+04 -1.25839e+05 3.12703e+04 -9.45690e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 1.96990e+00 1.82495e-04 DD step 13177499 load imb.: force 17.8% Step Time Lambda 13177500 263550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26415e+03 1.21015e+04 2.42800e+01 7.49366e+01 -9.08767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44496e+04 -1.53116e+04 -1.25173e+05 3.15592e+04 -9.36138e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 4.25478e+01 2.00620e-04 DD step 13177999 load imb.: force 20.6% Step Time Lambda 13178000 263560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20955e+03 1.21935e+04 3.82362e+01 7.28087e+01 -9.13223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50007e+04 -1.52415e+04 -1.26050e+05 3.13778e+04 -9.46726e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 -7.83035e+01 1.93087e-04 DD step 13178499 load imb.: force 19.0% Step Time Lambda 13178500 263570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10049e+03 1.22599e+04 2.15911e+01 7.72228e+01 -9.13451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49680e+04 -1.53211e+04 -1.26175e+05 3.12071e+04 -9.49680e+04 Temperature Pressure (bar) Constr. rmsd 2.98511e+02 -5.24430e+01 1.96008e-04 DD step 13178999 load imb.: force 18.0% Step Time Lambda 13179000 263580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15517e+03 1.21820e+04 3.36687e+01 7.30844e+01 -9.13807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48373e+04 -1.53335e+04 -1.26108e+05 3.12541e+04 -9.48535e+04 Temperature Pressure (bar) Constr. rmsd 2.98961e+02 -2.32965e+01 2.01292e-04 DD step 13179499 load imb.: force 16.9% Step Time Lambda 13179500 263590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00440e+03 1.23707e+04 3.73017e+01 7.50261e+01 -9.12628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45608e+04 -1.53760e+04 -1.25712e+05 3.13457e+04 -9.43665e+04 Temperature Pressure (bar) Constr. rmsd 2.99837e+02 -1.15124e+01 1.95147e-04 DD step 13179999 load imb.: force 20.9% Step Time Lambda 13180000 263600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91212e+03 1.21423e+04 2.54031e+01 6.00842e+01 -9.10736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47764e+04 -1.51453e+04 -1.25855e+05 3.15782e+04 -9.42773e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 2.50728e+01 1.91160e-04 DD step 13180499 load imb.: force 18.8% Step Time Lambda 13180500 263610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05158e+03 1.24619e+04 3.00268e+01 6.90296e+01 -9.04192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48644e+04 -1.52551e+04 -1.24926e+05 3.09924e+04 -9.39338e+04 Temperature Pressure (bar) Constr. rmsd 2.96457e+02 3.88249e+01 2.01855e-04 DD step 13180999 load imb.: force 23.4% Step Time Lambda 13181000 263620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17636e+03 1.24053e+04 2.65786e+01 5.73805e+01 -9.10277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55834e+04 -1.53030e+04 -1.26248e+05 3.11020e+04 -9.51464e+04 Temperature Pressure (bar) Constr. rmsd 2.97506e+02 9.99032e+01 1.92798e-04 DD step 13181499 load imb.: force 18.3% Step Time Lambda 13181500 263630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04795e+03 1.21390e+04 3.07271e+01 6.68486e+01 -9.09921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50693e+04 -1.52200e+04 -1.25997e+05 3.17227e+04 -9.42742e+04 Temperature Pressure (bar) Constr. rmsd 3.03444e+02 3.44230e+01 1.90650e-04 DD step 13181999 load imb.: force 19.3% Step Time Lambda 13182000 263640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98828e+03 1.22120e+04 2.69412e+01 4.57358e+01 -9.14761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44032e+04 -1.50643e+04 -1.25671e+05 3.15693e+04 -9.41014e+04 Temperature Pressure (bar) Constr. rmsd 3.01976e+02 -1.33542e+01 1.85549e-04 DD step 13182499 load imb.: force 19.8% Step Time Lambda 13182500 263650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98006e+03 1.22976e+04 5.16267e+01 4.21675e+01 -9.10446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48216e+04 -1.52698e+04 -1.25764e+05 3.11543e+04 -9.46102e+04 Temperature Pressure (bar) Constr. rmsd 2.98006e+02 -8.78973e+01 1.87913e-04 DD step 13182999 load imb.: force 18.5% Step Time Lambda 13183000 263660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93326e+03 1.22254e+04 3.20225e+01 4.69475e+01 -9.11868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47586e+04 -1.51417e+04 -1.25849e+05 3.12159e+04 -9.46336e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 -6.60384e+00 1.92558e-04 DD step 13183499 load imb.: force 18.8% Step Time Lambda 13183500 263670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98444e+03 1.22848e+04 3.56683e+01 5.80743e+01 -9.07498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48066e+04 -1.52469e+04 -1.25440e+05 3.15153e+04 -9.39250e+04 Temperature Pressure (bar) Constr. rmsd 3.01459e+02 -9.48098e+00 1.98943e-04 DD step 13183999 load imb.: force 19.4% Step Time Lambda 13184000 263680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83620e+03 1.23849e+04 3.49804e+01 4.85378e+01 -9.14439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44857e+04 -1.53047e+04 -1.25930e+05 3.17322e+04 -9.41975e+04 Temperature Pressure (bar) Constr. rmsd 3.03534e+02 -5.68724e+01 2.02126e-04 DD step 13184499 load imb.: force 19.3% Step Time Lambda 13184500 263690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04689e+03 1.21791e+04 3.39343e+01 6.12495e+01 -9.11227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46967e+04 -1.53293e+04 -1.25828e+05 3.18304e+04 -9.39971e+04 Temperature Pressure (bar) Constr. rmsd 3.04474e+02 8.69676e+01 1.99837e-04 DD step 13184999 load imb.: force 18.1% Step Time Lambda 13185000 263700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14508e+03 1.21203e+04 3.00756e+01 5.19504e+01 -9.13347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44977e+04 -1.51745e+04 -1.25660e+05 3.20478e+04 -9.36117e+04 Temperature Pressure (bar) Constr. rmsd 3.06553e+02 4.71277e+01 2.07255e-04 DD step 13185499 load imb.: force 17.1% Step Time Lambda 13185500 263710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03895e+03 1.24020e+04 4.79459e+01 5.86904e+01 -9.08780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51221e+04 -1.52483e+04 -1.25701e+05 3.18831e+04 -9.38176e+04 Temperature Pressure (bar) Constr. rmsd 3.04977e+02 6.04953e+01 2.03599e-04 DD step 13185999 load imb.: force 19.6% Step Time Lambda 13186000 263720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06599e+03 1.24578e+04 2.75876e+01 7.86994e+01 -9.09136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48579e+04 -1.52586e+04 -1.25400e+05 3.14756e+04 -9.39244e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 -1.09647e+02 1.92217e-04 DD step 13186499 load imb.: force 17.8% Step Time Lambda 13186500 263730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01307e+03 1.20528e+04 3.07572e+01 4.80947e+01 -9.07626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43194e+04 -1.50456e+04 -1.24983e+05 3.10672e+04 -9.39157e+04 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 8.27407e+01 1.93482e-04 DD step 13186999 load imb.: force 19.9% Step Time Lambda 13187000 263740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85912e+03 1.22289e+04 2.27249e+01 5.25569e+01 -9.12684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42747e+04 -1.51182e+04 -1.25498e+05 3.08428e+04 -9.46552e+04 Temperature Pressure (bar) Constr. rmsd 2.95026e+02 -3.20899e+01 1.90669e-04 DD step 13187499 load imb.: force 19.4% Step Time Lambda 13187500 263750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26110e+03 1.22043e+04 3.54008e+01 4.87680e+01 -9.10482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47537e+04 -1.52442e+04 -1.25497e+05 3.08904e+04 -9.46061e+04 Temperature Pressure (bar) Constr. rmsd 2.95482e+02 2.29527e+01 1.89166e-04 DD step 13187999 load imb.: force 21.4% Step Time Lambda 13188000 263760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87823e+03 1.21800e+04 4.89985e+01 5.91362e+01 -9.10169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45027e+04 -1.52920e+04 -1.25645e+05 3.15838e+04 -9.40615e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 3.43309e+01 1.97621e-04 DD step 13188499 load imb.: force 21.8% Step Time Lambda 13188500 263770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02635e+03 1.21503e+04 3.42642e+01 8.67367e+01 -9.04693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53427e+04 -1.51779e+04 -1.25692e+05 3.20571e+04 -9.36351e+04 Temperature Pressure (bar) Constr. rmsd 3.06642e+02 -7.06100e-01 2.09967e-04 DD step 13188999 load imb.: force 19.8% Step Time Lambda 13189000 263780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96569e+03 1.22049e+04 2.28174e+01 6.01064e+01 -9.13615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46362e+04 -1.51745e+04 -1.25919e+05 3.13225e+04 -9.45961e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 3.62308e+00 1.97259e-04 DD step 13189499 load imb.: force 17.9% Step Time Lambda 13189500 263790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79395e+03 1.21555e+04 4.70036e+01 5.03186e+01 -9.07412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50783e+04 -1.51358e+04 -1.25909e+05 3.18285e+04 -9.40800e+04 Temperature Pressure (bar) Constr. rmsd 3.04455e+02 -3.27294e+01 1.98610e-04 DD step 13189999 load imb.: force 18.6% Step Time Lambda 13190000 263800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78302e+03 1.21558e+04 4.09466e+01 4.82465e+01 -9.08195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48133e+04 -1.50504e+04 -1.25655e+05 3.11403e+04 -9.45148e+04 Temperature Pressure (bar) Constr. rmsd 2.97872e+02 8.02912e+01 1.97854e-04 DD step 13190499 load imb.: force 19.3% Step Time Lambda 13190500 263810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99761e+03 1.20508e+04 3.45331e+01 6.77497e+01 -9.11700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39943e+04 -1.50796e+04 -1.25093e+05 3.17840e+04 -9.33093e+04 Temperature Pressure (bar) Constr. rmsd 3.04030e+02 -3.78057e+01 2.04099e-04 DD step 13190999 load imb.: force 20.9% Step Time Lambda 13191000 263820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18807e+03 1.20253e+04 2.04819e+01 5.40541e+01 -9.12319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39994e+04 -1.50918e+04 -1.25035e+05 3.17287e+04 -9.33065e+04 Temperature Pressure (bar) Constr. rmsd 3.03500e+02 6.92283e+01 2.00490e-04 DD step 13191499 load imb.: force 17.1% Step Time Lambda 13191500 263830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07446e+03 1.23558e+04 3.67445e+01 6.11645e+01 -9.10692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50060e+04 -1.53938e+04 -1.25941e+05 3.12033e+04 -9.47375e+04 Temperature Pressure (bar) Constr. rmsd 2.98475e+02 1.67491e+01 1.89204e-04 DD step 13191999 load imb.: force 20.4% Step Time Lambda 13192000 263840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00594e+03 1.23216e+04 3.19097e+01 6.80387e+01 -9.11888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50882e+04 -1.52792e+04 -1.26129e+05 3.13718e+04 -9.47571e+04 Temperature Pressure (bar) Constr. rmsd 3.00086e+02 -3.85366e+00 2.01063e-04 DD step 13192499 load imb.: force 17.8% Step Time Lambda 13192500 263850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10464e+03 1.21327e+04 3.15326e+01 4.71998e+01 -9.12368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51062e+04 -1.53178e+04 -1.26345e+05 3.12983e+04 -9.50465e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 3.45286e+01 2.01629e-04 DD step 13192999 load imb.: force 22.1% Step Time Lambda 13193000 263860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98935e+03 1.22165e+04 3.20330e+01 6.61910e+01 -9.10296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50124e+04 -1.52221e+04 -1.25960e+05 3.19150e+04 -9.40451e+04 Temperature Pressure (bar) Constr. rmsd 3.05283e+02 -1.28675e+01 1.95720e-04 DD step 13193499 load imb.: force 17.9% Step Time Lambda 13193500 263870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16624e+03 1.21883e+04 4.00680e+01 7.14158e+01 -9.11056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47441e+04 -1.53605e+04 -1.25744e+05 3.13273e+04 -9.44170e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 -3.71163e+01 2.00640e-04 DD step 13193999 load imb.: force 21.3% Step Time Lambda 13194000 263880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98229e+03 1.20583e+04 4.08948e+01 8.75237e+01 -9.14612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42763e+04 -1.52347e+04 -1.25803e+05 3.15825e+04 -9.42207e+04 Temperature Pressure (bar) Constr. rmsd 3.02102e+02 -5.66455e+01 1.95259e-04 DD step 13194499 load imb.: force 22.3% Step Time Lambda 13194500 263890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01526e+03 1.20927e+04 3.37184e+01 6.27309e+01 -9.13722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54346e+04 -1.52629e+04 -1.26865e+05 3.10240e+04 -9.58411e+04 Temperature Pressure (bar) Constr. rmsd 2.96760e+02 1.25250e+01 1.96088e-04 DD step 13194999 load imb.: force 17.1% Step Time Lambda 13195000 263900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15512e+03 1.23739e+04 3.69431e+01 5.13391e+01 -9.14881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51856e+04 -1.53413e+04 -1.26398e+05 3.12851e+04 -9.51127e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 -3.92310e+01 1.90085e-04 DD step 13195499 load imb.: force 19.4% Step Time Lambda 13195500 263910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13575e+03 1.23771e+04 1.74584e+01 5.95156e+01 -9.14395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49941e+04 -1.53552e+04 -1.26199e+05 3.15586e+04 -9.46405e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 -6.89058e+01 2.06189e-04 DD step 13195999 load imb.: force 16.5% Step Time Lambda 13196000 263920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02703e+03 1.21731e+04 3.13385e+01 4.81055e+01 -9.12352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48973e+04 -1.53013e+04 -1.26154e+05 3.12026e+04 -9.49517e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 6.95911e+01 1.90120e-04 DD step 13196499 load imb.: force 19.8% Step Time Lambda 13196500 263930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03199e+03 1.21563e+04 3.27282e+01 6.99866e+01 -9.17791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45638e+04 -1.51070e+04 -1.26159e+05 3.17460e+04 -9.44129e+04 Temperature Pressure (bar) Constr. rmsd 3.03666e+02 -9.41615e+00 2.01892e-04 DD step 13196999 load imb.: force 17.9% Step Time Lambda 13197000 263940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98905e+03 1.20581e+04 4.59678e+01 5.18694e+01 -9.15261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43170e+04 -1.50534e+04 -1.25752e+05 3.11440e+04 -9.46076e+04 Temperature Pressure (bar) Constr. rmsd 2.97907e+02 -9.58710e+01 2.00646e-04 DD step 13197499 load imb.: force 19.4% Step Time Lambda 13197500 263950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19659e+03 1.22221e+04 3.34204e+01 9.97750e+01 -9.17260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50330e+04 -1.51478e+04 -1.26355e+05 3.14523e+04 -9.49025e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 2.20882e+01 1.86521e-04 DD step 13197999 load imb.: force 18.8% Step Time Lambda 13198000 263960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20270e+03 1.23417e+04 2.18855e+01 5.13138e+01 -9.14166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44169e+04 -1.53600e+04 -1.25576e+05 3.13981e+04 -9.41778e+04 Temperature Pressure (bar) Constr. rmsd 3.00338e+02 2.47787e+01 1.96606e-04 DD step 13198499 load imb.: force 20.5% Step Time Lambda 13198500 263970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99391e+03 1.20913e+04 2.79307e+01 5.35938e+01 -9.11484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49759e+04 -1.51582e+04 -1.26116e+05 3.13706e+04 -9.47452e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 3.70330e+01 1.88363e-04 DD step 13198999 load imb.: force 18.0% Step Time Lambda 13199000 263980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18312e+03 1.22909e+04 2.86663e+01 5.90755e+01 -9.13021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50467e+04 -1.52547e+04 -1.26042e+05 3.14624e+04 -9.45793e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 -9.49746e+00 1.95287e-04 DD step 13199499 load imb.: force 19.5% Step Time Lambda 13199500 263990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95081e+03 1.20939e+04 1.69856e+01 5.95247e+01 -9.08304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48465e+04 -1.51357e+04 -1.25691e+05 3.13269e+04 -9.43644e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 5.06368e+01 2.11143e-04 DD step 13199999 load imb.: force 17.7% Step Time Lambda 13200000 264000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93188e+03 1.21685e+04 2.74124e+01 5.70543e+01 -9.14551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47549e+04 -1.51939e+04 -1.26219e+05 3.13899e+04 -9.48292e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 -1.20979e+01 1.93927e-04 DD step 13200499 load imb.: force 18.4% Step Time Lambda 13200500 264010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95011e+03 1.22290e+04 4.36656e+01 4.58052e+01 -9.08877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55015e+04 -1.53339e+04 -1.26454e+05 3.11441e+04 -9.53103e+04 Temperature Pressure (bar) Constr. rmsd 2.97909e+02 8.51956e+01 1.95145e-04 DD step 13200999 load imb.: force 17.7% Step Time Lambda 13201000 264020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90931e+03 1.22291e+04 2.91939e+01 5.44721e+01 -9.04430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49025e+04 -1.52315e+04 -1.25355e+05 3.13601e+04 -9.39948e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 -2.71111e+01 1.91117e-04 DD step 13201499 load imb.: force 17.1% Step Time Lambda 13201500 264030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02619e+03 1.22225e+04 4.20704e+01 8.78365e+01 -9.14625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42893e+04 -1.51121e+04 -1.25485e+05 3.09912e+04 -9.44942e+04 Temperature Pressure (bar) Constr. rmsd 2.96446e+02 -5.03249e+01 1.92257e-04 DD step 13201999 load imb.: force 17.2% Step Time Lambda 13202000 264040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00869e+03 1.23918e+04 1.65385e+01 6.66367e+01 -9.08141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52280e+04 -1.52811e+04 -1.25839e+05 3.17314e+04 -9.41081e+04 Temperature Pressure (bar) Constr. rmsd 3.03526e+02 4.87894e+01 2.10424e-04 DD step 13202499 load imb.: force 21.1% Step Time Lambda 13202500 264050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20706e+03 1.20717e+04 2.63054e+01 6.66122e+01 -9.11410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44149e+04 -1.52178e+04 -1.25402e+05 3.17439e+04 -9.36581e+04 Temperature Pressure (bar) Constr. rmsd 3.03646e+02 8.26225e+01 1.92583e-04 DD step 13202999 load imb.: force 20.6% Step Time Lambda 13203000 264060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02048e+03 1.21791e+04 3.07055e+01 6.54610e+01 -9.06402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49036e+04 -1.52183e+04 -1.25466e+05 3.09935e+04 -9.44729e+04 Temperature Pressure (bar) Constr. rmsd 2.96468e+02 6.32958e+01 2.04099e-04 DD step 13203499 load imb.: force 19.0% Step Time Lambda 13203500 264070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01716e+03 1.23856e+04 4.24685e+01 5.47235e+01 -9.06512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51285e+04 -1.52525e+04 -1.25532e+05 3.15767e+04 -9.39555e+04 Temperature Pressure (bar) Constr. rmsd 3.02047e+02 -8.24702e+01 1.99256e-04 DD step 13203999 load imb.: force 20.4% Step Time Lambda 13204000 264080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27880e+03 1.21994e+04 2.83235e+01 6.56234e+01 -9.21091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47583e+04 -1.52793e+04 -1.26575e+05 3.15383e+04 -9.50363e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 -8.35597e+01 1.88189e-04 DD step 13204499 load imb.: force 19.6% Step Time Lambda 13204500 264090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22026e+03 1.23764e+04 3.72783e+01 4.43254e+01 -9.09349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46313e+04 -1.53986e+04 -1.25287e+05 3.10772e+04 -9.42094e+04 Temperature Pressure (bar) Constr. rmsd 2.97269e+02 -4.61227e+01 2.01865e-04 DD step 13204999 load imb.: force 18.2% Step Time Lambda 13205000 264100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29696e+03 1.21753e+04 4.01471e+01 7.26067e+01 -9.13107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52468e+04 -1.53162e+04 -1.26289e+05 3.08994e+04 -9.53893e+04 Temperature Pressure (bar) Constr. rmsd 2.95568e+02 -1.38651e+02 2.02716e-04 DD step 13205499 load imb.: force 19.0% Step Time Lambda 13205500 264110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29101e+03 1.22606e+04 3.27651e+01 6.53246e+01 -9.12279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55136e+04 -1.54266e+04 -1.26518e+05 3.14317e+04 -9.50867e+04 Temperature Pressure (bar) Constr. rmsd 3.00659e+02 -4.09345e+01 1.93949e-04 DD step 13205999 load imb.: force 20.2% Step Time Lambda 13206000 264120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05160e+03 1.21662e+04 3.22714e+01 5.72408e+01 -9.13089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47448e+04 -1.52415e+04 -1.25988e+05 3.10487e+04 -9.49393e+04 Temperature Pressure (bar) Constr. rmsd 2.96996e+02 -2.36557e+01 2.00400e-04 DD step 13206499 load imb.: force 20.2% Step Time Lambda 13206500 264130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06249e+03 1.20577e+04 3.59896e+01 6.66851e+01 -9.11591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44575e+04 -1.52134e+04 -1.25607e+05 3.12097e+04 -9.43975e+04 Temperature Pressure (bar) Constr. rmsd 2.98536e+02 -4.97140e+01 1.93971e-04 DD step 13206999 load imb.: force 17.5% Step Time Lambda 13207000 264140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09458e+03 1.22726e+04 3.25863e+01 6.02079e+01 -9.06036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50450e+04 -1.53064e+04 -1.25495e+05 3.10364e+04 -9.44585e+04 Temperature Pressure (bar) Constr. rmsd 2.96879e+02 9.11044e+00 1.94228e-04 DD step 13207499 load imb.: force 18.7% Step Time Lambda 13207500 264150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01255e+03 1.22486e+04 3.04079e+01 4.49898e+01 -9.08733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46840e+04 -1.52857e+04 -1.25506e+05 3.12348e+04 -9.42715e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 1.21650e+02 1.95491e-04 DD step 13207999 load imb.: force 20.7% Step Time Lambda 13208000 264160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04700e+03 1.21537e+04 4.00581e+01 6.20786e+01 -9.03068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53688e+04 -1.52910e+04 -1.25664e+05 3.15501e+04 -9.41137e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 7.70422e+01 1.93333e-04 DD step 13208499 load imb.: force 20.4% Step Time Lambda 13208500 264170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13807e+03 1.22453e+04 2.25357e+01 7.18052e+01 -9.11233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49044e+04 -1.52764e+04 -1.25826e+05 3.11412e+04 -9.46852e+04 Temperature Pressure (bar) Constr. rmsd 2.97881e+02 6.36043e+01 1.80642e-04 DD step 13208999 load imb.: force 20.3% Step Time Lambda 13209000 264180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14315e+03 1.20120e+04 2.51112e+01 5.93781e+01 -9.15307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43139e+04 -1.51500e+04 -1.25755e+05 3.12080e+04 -9.45470e+04 Temperature Pressure (bar) Constr. rmsd 2.98519e+02 2.88770e+00 1.89765e-04 DD step 13209499 load imb.: force 16.0% Step Time Lambda 13209500 264190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26464e+03 1.23051e+04 3.31344e+01 6.62588e+01 -9.13151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47036e+04 -1.52864e+04 -1.25636e+05 3.09871e+04 -9.46488e+04 Temperature Pressure (bar) Constr. rmsd 2.96406e+02 -5.66198e+01 1.93806e-04 DD step 13209999 load imb.: force 18.2% Step Time Lambda 13210000 264200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25148e+03 1.23376e+04 3.58231e+01 3.40942e+01 -9.09260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49488e+04 -1.52864e+04 -1.25502e+05 3.20441e+04 -9.34582e+04 Temperature Pressure (bar) Constr. rmsd 3.06517e+02 2.26851e+01 2.11601e-04 DD step 13210499 load imb.: force 19.5% Step Time Lambda 13210500 264210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95570e+03 1.20063e+04 2.34217e+01 6.30705e+01 -9.08129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47469e+04 -1.51752e+04 -1.25687e+05 3.11415e+04 -9.45451e+04 Temperature Pressure (bar) Constr. rmsd 2.97883e+02 -9.74191e+01 1.91880e-04 DD step 13210999 load imb.: force 22.1% Step Time Lambda 13211000 264220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98486e+03 1.22322e+04 3.94263e+01 4.56021e+01 -9.04683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46854e+04 -1.51310e+04 -1.24983e+05 3.18344e+04 -9.31481e+04 Temperature Pressure (bar) Constr. rmsd 3.04512e+02 -3.39621e+01 1.94295e-04 DD step 13211499 load imb.: force 17.0% Step Time Lambda 13211500 264230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36577e+03 1.22937e+04 2.48239e+01 6.63142e+01 -9.11924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44212e+04 -1.54606e+04 -1.25324e+05 3.12738e+04 -9.40499e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 -3.65062e+01 1.93839e-04 DD step 13211999 load imb.: force 18.1% Step Time Lambda 13212000 264240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30963e+03 1.21750e+04 2.55027e+01 6.10134e+01 -9.12898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53659e+04 -1.53774e+04 -1.26462e+05 3.15489e+04 -9.49130e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 -4.65264e+01 2.01524e-04 DD step 13212499 load imb.: force 20.6% Step Time Lambda 13212500 264250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09579e+03 1.20145e+04 2.57070e+01 6.36987e+01 -9.13668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45796e+04 -1.51814e+04 -1.25928e+05 3.15192e+04 -9.44089e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 -2.37712e+01 1.96991e-04 DD step 13212999 load imb.: force 16.4% Step Time Lambda 13213000 264260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89778e+03 1.23950e+04 3.07722e+01 5.24445e+01 -9.09785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50338e+04 -1.52852e+04 -1.25922e+05 3.15951e+04 -9.43264e+04 Temperature Pressure (bar) Constr. rmsd 3.02223e+02 -3.97250e+01 2.05355e-04 DD step 13213499 load imb.: force 17.7% Step Time Lambda 13213500 264270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12661e+03 1.23222e+04 2.60636e+01 6.34649e+01 -9.15149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45775e+04 -1.51752e+04 -1.25729e+05 3.14360e+04 -9.42933e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 -8.64891e+01 1.94412e-04 DD step 13213999 load imb.: force 19.1% Step Time Lambda 13214000 264280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08516e+03 1.21321e+04 4.56443e+01 7.39654e+01 -9.11467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50470e+04 -1.53193e+04 -1.26176e+05 3.11720e+04 -9.50041e+04 Temperature Pressure (bar) Constr. rmsd 2.98176e+02 2.99129e+01 1.98608e-04 DD step 13214499 load imb.: force 18.0% Step Time Lambda 13214500 264290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03105e+03 1.23331e+04 2.24542e+01 5.20227e+01 -9.12027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49902e+04 -1.52498e+04 -1.26004e+05 3.16580e+04 -9.43460e+04 Temperature Pressure (bar) Constr. rmsd 3.02824e+02 2.57528e+01 1.98532e-04 DD step 13214999 load imb.: force 19.4% Step Time Lambda 13215000 264300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11284e+03 1.21475e+04 2.77475e+01 6.47089e+01 -9.12992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49737e+04 -1.49827e+04 -1.25903e+05 3.16182e+04 -9.42846e+04 Temperature Pressure (bar) Constr. rmsd 3.02443e+02 8.80138e+01 1.97741e-04 DD step 13215499 load imb.: force 18.3% Step Time Lambda 13215500 264310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95751e+03 1.20789e+04 2.98501e+01 4.69962e+01 -9.13670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40011e+04 -1.50104e+04 -1.25265e+05 3.09705e+04 -9.42948e+04 Temperature Pressure (bar) Constr. rmsd 2.96248e+02 -6.26649e+01 1.88757e-04 DD step 13215999 load imb.: force 17.8% Step Time Lambda 13216000 264320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00939e+03 1.21793e+04 2.95991e+01 5.75206e+01 -9.11695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43896e+04 -1.51354e+04 -1.25419e+05 3.16068e+04 -9.38120e+04 Temperature Pressure (bar) Constr. rmsd 3.02334e+02 -4.53655e+01 2.11466e-04 DD step 13216499 load imb.: force 21.7% Step Time Lambda 13216500 264330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17225e+03 1.21088e+04 4.02223e+01 4.40516e+01 -9.12648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44968e+04 -1.51810e+04 -1.25577e+05 3.11251e+04 -9.44522e+04 Temperature Pressure (bar) Constr. rmsd 2.97726e+02 4.92511e+00 1.93774e-04 DD step 13216999 load imb.: force 19.0% Step Time Lambda 13217000 264340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95063e+03 1.25012e+04 3.01064e+01 7.77902e+01 -9.14681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48715e+04 -1.53647e+04 -1.26145e+05 3.12366e+04 -9.49080e+04 Temperature Pressure (bar) Constr. rmsd 2.98793e+02 -8.07409e+01 1.92155e-04 DD step 13217499 load imb.: force 20.0% Step Time Lambda 13217500 264350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18807e+03 1.22168e+04 3.26156e+01 8.67687e+01 -9.07866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44505e+04 -1.53109e+04 -1.25024e+05 3.14431e+04 -9.35807e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 1.08161e+02 2.01316e-04 DD step 13217999 load imb.: force 15.6% Step Time Lambda 13218000 264360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20533e+03 1.21532e+04 3.78508e+01 6.48640e+01 -9.07824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43264e+04 -1.52205e+04 -1.24868e+05 3.20837e+04 -9.27844e+04 Temperature Pressure (bar) Constr. rmsd 3.06897e+02 -9.34137e+01 1.93631e-04 DD step 13218499 load imb.: force 23.0% Step Time Lambda 13218500 264370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03178e+03 1.19972e+04 4.08774e+01 5.64304e+01 -9.17366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44592e+04 -1.51044e+04 -1.26174e+05 3.12505e+04 -9.49233e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 -3.89681e+01 1.89895e-04 DD step 13218999 load imb.: force 17.6% Step Time Lambda 13219000 264380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04382e+03 1.23515e+04 4.31756e+01 7.08060e+01 -9.09625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45804e+04 -1.53581e+04 -1.25392e+05 3.21218e+04 -9.32699e+04 Temperature Pressure (bar) Constr. rmsd 3.07260e+02 -5.77389e+01 2.14749e-04 DD step 13219499 load imb.: force 18.2% Step Time Lambda 13219500 264390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08115e+03 1.23776e+04 4.72592e+01 6.47398e+01 -9.06783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55210e+04 -1.52753e+04 -1.25904e+05 3.11730e+04 -9.47309e+04 Temperature Pressure (bar) Constr. rmsd 2.98185e+02 5.25284e+00 2.03794e-04 DD step 13219999 load imb.: force 17.3% Step Time Lambda 13220000 264400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95045e+03 1.21676e+04 2.45426e+01 5.38566e+01 -9.08814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49101e+04 -1.51871e+04 -1.25782e+05 3.14898e+04 -9.42923e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 -6.87700e+01 1.95364e-04 DD step 13220499 load imb.: force 18.0% Step Time Lambda 13220500 264410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16943e+03 1.23438e+04 1.75254e+01 6.11556e+01 -9.11610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49297e+04 -1.52683e+04 -1.25767e+05 3.15366e+04 -9.42305e+04 Temperature Pressure (bar) Constr. rmsd 3.01663e+02 -9.38657e+01 1.96843e-04 DD step 13220999 load imb.: force 20.0% Step Time Lambda 13221000 264420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36694e+03 1.23726e+04 3.09146e+01 4.96371e+01 -9.12294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49701e+04 -1.53229e+04 -1.25702e+05 3.18253e+04 -9.38770e+04 Temperature Pressure (bar) Constr. rmsd 3.04424e+02 -1.01963e+02 2.00982e-04 DD step 13221499 load imb.: force 21.5% Step Time Lambda 13221500 264430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09546e+03 1.21586e+04 3.28770e+01 4.09939e+01 -9.16452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50222e+04 -1.52362e+04 -1.26576e+05 3.17613e+04 -9.48143e+04 Temperature Pressure (bar) Constr. rmsd 3.03813e+02 -3.35939e+01 2.02375e-04 DD step 13221999 load imb.: force 20.1% Step Time Lambda 13222000 264440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00386e+03 1.23175e+04 2.80425e+01 7.18122e+01 -9.07202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49646e+04 -1.52634e+04 -1.25527e+05 3.14625e+04 -9.40645e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 5.73546e+01 1.87052e-04 DD step 13222499 load imb.: force 18.4% Step Time Lambda 13222500 264450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18778e+03 1.22494e+04 2.96235e+01 4.45221e+01 -9.11589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51315e+04 -1.53993e+04 -1.26178e+05 3.16537e+04 -9.45246e+04 Temperature Pressure (bar) Constr. rmsd 3.02783e+02 2.87966e+01 1.96179e-04 DD step 13222999 load imb.: force 21.2% Step Time Lambda 13223000 264460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00142e+03 1.23394e+04 2.88260e+01 6.83324e+01 -9.16278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47418e+04 -1.52105e+04 -1.26142e+05 3.13416e+04 -9.48004e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 -8.78333e+01 1.88741e-04 DD step 13223499 load imb.: force 22.7% Step Time Lambda 13223500 264470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04859e+03 1.21090e+04 4.38428e+01 7.53733e+01 -9.14215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43168e+04 -1.51340e+04 -1.25595e+05 3.10201e+04 -9.45754e+04 Temperature Pressure (bar) Constr. rmsd 2.96722e+02 4.63849e+01 1.93813e-04 DD step 13223999 load imb.: force 18.7% Step Time Lambda 13224000 264480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12288e+03 1.21384e+04 3.30482e+01 5.00144e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46521e+04 -1.52756e+04 -1.25860e+05 3.09322e+04 -9.49276e+04 Temperature Pressure (bar) Constr. rmsd 2.95882e+02 -3.15554e+01 2.13725e-04 DD step 13224499 load imb.: force 17.8% Step Time Lambda 13224500 264490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16621e+03 1.21772e+04 5.73147e+01 7.07990e+01 -9.16750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43906e+04 -1.51039e+04 -1.25698e+05 3.15639e+04 -9.41340e+04 Temperature Pressure (bar) Constr. rmsd 3.01924e+02 -2.38881e+01 1.98028e-04 DD step 13224999 load imb.: force 17.4% Step Time Lambda 13225000 264500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11397e+03 1.20678e+04 3.70756e+01 6.13624e+01 -9.20369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45003e+04 -1.50141e+04 -1.26271e+05 3.19885e+04 -9.42824e+04 Temperature Pressure (bar) Constr. rmsd 3.05986e+02 9.10611e+01 2.08989e-04 DD step 13225499 load imb.: force 22.3% Step Time Lambda 13225500 264510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88390e+03 1.22200e+04 4.18274e+01 3.86369e+01 -9.07979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45993e+04 -1.52257e+04 -1.25439e+05 3.13959e+04 -9.40427e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 6.93444e+01 1.84358e-04 DD step 13225999 load imb.: force 21.0% Step Time Lambda 13226000 264520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10598e+03 1.23031e+04 2.70066e+01 6.39948e+01 -9.08302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53262e+04 -1.52738e+04 -1.25930e+05 3.12226e+04 -9.47076e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 6.41306e+01 2.00130e-04 DD step 13226499 load imb.: force 18.5% Step Time Lambda 13226500 264530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04889e+03 1.21661e+04 4.84157e+01 7.49126e+01 -9.06690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50777e+04 -1.53628e+04 -1.25771e+05 3.14218e+04 -9.43494e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 5.60355e+01 1.97884e-04 DD step 13226999 load imb.: force 19.4% Step Time Lambda 13227000 264540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07934e+03 1.21397e+04 3.90139e+01 6.45113e+01 -9.14163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45021e+04 -1.51113e+04 -1.25707e+05 3.12807e+04 -9.44264e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 -9.37910e+00 1.90015e-04 DD step 13227499 load imb.: force 21.0% Step Time Lambda 13227500 264550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98514e+03 1.21552e+04 2.77715e+01 5.07403e+01 -9.16645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44858e+04 -1.51007e+04 -1.26032e+05 3.22814e+04 -9.37507e+04 Temperature Pressure (bar) Constr. rmsd 3.08787e+02 -6.65763e+01 1.95686e-04 DD step 13227999 load imb.: force 18.1% Step Time Lambda 13228000 264560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99539e+03 1.22547e+04 2.20626e+01 5.09369e+01 -9.10733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55145e+04 -1.53205e+04 -1.26585e+05 3.12430e+04 -9.53421e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 -1.81993e+01 1.92453e-04 DD step 13228499 load imb.: force 19.0% Step Time Lambda 13228500 264570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11411e+03 1.23299e+04 2.97239e+01 8.38186e+01 -9.12261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45652e+04 -1.52956e+04 -1.25529e+05 3.14122e+04 -9.41172e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 -2.85536e+01 1.91307e-04 DD step 13228999 load imb.: force 17.7% Step Time Lambda 13229000 264580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21379e+03 1.23552e+04 2.72827e+01 5.85775e+01 -9.16509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48335e+04 -1.54080e+04 -1.26238e+05 3.14807e+04 -9.47568e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 1.18101e+01 1.91446e-04 DD step 13229499 load imb.: force 19.1% Step Time Lambda 13229500 264590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41064e+03 1.22912e+04 3.31747e+01 7.26958e+01 -9.16710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51956e+04 -1.53720e+04 -1.26431e+05 3.12381e+04 -9.51927e+04 Temperature Pressure (bar) Constr. rmsd 2.98808e+02 6.27016e+01 1.94253e-04 DD step 13229999 load imb.: force 21.0% Step Time Lambda 13230000 264600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08576e+03 1.23126e+04 3.05867e+01 7.93009e+01 -9.13849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49212e+04 -1.53363e+04 -1.26134e+05 3.11582e+04 -9.49760e+04 Temperature Pressure (bar) Constr. rmsd 2.98043e+02 -1.90890e+00 2.02974e-04 DD step 13230499 load imb.: force 19.1% Step Time Lambda 13230500 264610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87105e+03 1.21855e+04 3.54028e+01 5.04093e+01 -9.11336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45201e+04 -1.51425e+04 -1.25654e+05 3.16133e+04 -9.40405e+04 Temperature Pressure (bar) Constr. rmsd 3.02397e+02 3.30651e+01 1.91451e-04 DD step 13230999 load imb.: force 18.3% Step Time Lambda 13231000 264620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82164e+03 1.22999e+04 3.39086e+01 6.63155e+01 -9.12751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45284e+04 -1.51227e+04 -1.25705e+05 3.13872e+04 -9.43173e+04 Temperature Pressure (bar) Constr. rmsd 3.00234e+02 -4.05564e+01 1.92478e-04 DD step 13231499 load imb.: force 18.3% Step Time Lambda 13231500 264630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99257e+03 1.22628e+04 2.06787e+01 8.56803e+01 -9.11115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49841e+04 -1.53085e+04 -1.26042e+05 3.11687e+04 -9.48737e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 2.76521e+01 2.05502e-04 DD step 13231999 load imb.: force 18.6% Step Time Lambda 13232000 264640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95598e+03 1.21887e+04 4.12978e+01 7.53231e+01 -9.17139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47882e+04 -1.51564e+04 -1.26397e+05 3.11130e+04 -9.52842e+04 Temperature Pressure (bar) Constr. rmsd 2.97611e+02 1.01087e+02 1.87827e-04 DD step 13232499 load imb.: force 17.6% Step Time Lambda 13232500 264650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08716e+03 1.21449e+04 2.10426e+01 8.27381e+01 -9.12158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47463e+04 -1.52611e+04 -1.25887e+05 3.14679e+04 -9.44194e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 -6.46130e+00 1.95727e-04 DD step 13232999 load imb.: force 18.4% Step Time Lambda 13233000 264660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92109e+03 1.24696e+04 3.01477e+01 8.48248e+01 -9.04652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54342e+04 -1.53895e+04 -1.25783e+05 3.11289e+04 -9.46543e+04 Temperature Pressure (bar) Constr. rmsd 2.97763e+02 -3.09593e+00 1.97310e-04 DD step 13233499 load imb.: force 20.3% Step Time Lambda 13233500 264670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06616e+03 1.24645e+04 4.70228e+01 7.83229e+01 -9.13086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57954e+04 -1.53120e+04 -1.26760e+05 3.16664e+04 -9.50937e+04 Temperature Pressure (bar) Constr. rmsd 3.02905e+02 2.56033e+01 1.94120e-04 DD step 13233999 load imb.: force 18.1% Step Time Lambda 13234000 264680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17336e+03 1.19603e+04 3.43295e+01 5.86047e+01 -9.12344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51302e+04 -1.53065e+04 -1.26444e+05 3.15697e+04 -9.48747e+04 Temperature Pressure (bar) Constr. rmsd 3.01980e+02 -1.18972e+01 2.00101e-04 DD step 13234499 load imb.: force 20.1% Step Time Lambda 13234500 264690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12030e+03 1.23405e+04 3.60803e+01 5.36772e+01 -9.13700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41544e+04 -1.51430e+04 -1.25117e+05 3.13680e+04 -9.37489e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 -1.62816e+01 1.99978e-04 DD step 13234999 load imb.: force 16.5% Step Time Lambda 13235000 264700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11105e+03 1.21990e+04 2.60391e+01 7.46696e+01 -9.09034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40582e+04 -1.53524e+04 -1.24903e+05 3.15099e+04 -9.33934e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 -1.02131e+01 2.04959e-04 DD step 13235499 load imb.: force 18.8% Step Time Lambda 13235500 264710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21769e+03 1.22554e+04 2.96927e+01 7.21927e+01 -9.10710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44417e+04 -1.52489e+04 -1.25187e+05 3.18468e+04 -9.33399e+04 Temperature Pressure (bar) Constr. rmsd 3.04630e+02 -3.35409e+01 2.00185e-04 DD step 13235999 load imb.: force 19.1% Step Time Lambda 13236000 264720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13828e+03 1.19732e+04 4.64102e+01 6.38626e+01 -9.15915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44847e+04 -1.52038e+04 -1.26058e+05 3.13114e+04 -9.47470e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 -9.92044e+00 1.85953e-04 DD step 13236499 load imb.: force 22.0% Step Time Lambda 13236500 264730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97414e+03 1.22911e+04 2.85071e+01 3.87000e+01 -9.10787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49426e+04 -1.53796e+04 -1.26068e+05 3.15681e+04 -9.45003e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 -5.90122e+01 2.01209e-04 DD step 13236999 load imb.: force 20.8% Step Time Lambda 13237000 264740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28332e+03 1.22687e+04 3.71124e+01 5.04457e+01 -9.20977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47963e+04 -1.54532e+04 -1.26708e+05 3.08104e+04 -9.58973e+04 Temperature Pressure (bar) Constr. rmsd 2.94716e+02 -8.80701e+01 1.95313e-04 DD step 13237499 load imb.: force 20.0% Step Time Lambda 13237500 264750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01082e+03 1.20527e+04 2.09269e+01 5.83057e+01 -9.09690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47116e+04 -1.51720e+04 -1.25710e+05 3.15455e+04 -9.41643e+04 Temperature Pressure (bar) Constr. rmsd 3.01748e+02 -2.44955e+01 1.93443e-04 DD step 13237999 load imb.: force 18.3% Step Time Lambda 13238000 264760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96055e+03 1.23473e+04 2.58379e+01 7.33736e+01 -9.09281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47941e+04 -1.52908e+04 -1.25606e+05 3.14761e+04 -9.41299e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 -7.45867e+01 1.86207e-04 DD step 13238499 load imb.: force 20.6% Step Time Lambda 13238500 264770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98475e+03 1.21515e+04 3.48332e+01 5.58082e+01 -9.07043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53018e+04 -1.53298e+04 -1.26109e+05 3.12971e+04 -9.48118e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 2.75333e+00 1.94080e-04 DD step 13238999 load imb.: force 18.1% Step Time Lambda 13239000 264780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10604e+03 1.24596e+04 5.18027e+01 5.97656e+01 -9.14171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49559e+04 -1.53313e+04 -1.26027e+05 3.14434e+04 -9.45838e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 -7.82496e+00 1.85559e-04 DD step 13239499 load imb.: force 17.9% Step Time Lambda 13239500 264790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09419e+03 1.23530e+04 4.43069e+01 4.88866e+01 -9.11577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48057e+04 -1.52517e+04 -1.25675e+05 3.12811e+04 -9.43936e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 -7.11510e+01 1.87592e-04 DD step 13239999 load imb.: force 18.4% Step Time Lambda 13240000 264800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13058e+03 1.22849e+04 3.50081e+01 5.52710e+01 -9.11480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48042e+04 -1.51326e+04 -1.25579e+05 3.17497e+04 -9.38293e+04 Temperature Pressure (bar) Constr. rmsd 3.03702e+02 -1.64608e+01 1.94261e-04 DD step 13240499 load imb.: force 20.0% Step Time Lambda 13240500 264810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16977e+03 1.23028e+04 5.27443e+01 5.95510e+01 -9.12161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48671e+04 -1.53118e+04 -1.25810e+05 3.13952e+04 -9.44150e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 -4.18853e+01 1.93069e-04 DD step 13240999 load imb.: force 21.0% Step Time Lambda 13241000 264820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11600e+03 1.21620e+04 2.93379e+01 6.51070e+01 -9.15240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43537e+04 -1.51293e+04 -1.25635e+05 3.14686e+04 -9.41659e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 1.20021e+01 1.94352e-04 DD step 13241499 load imb.: force 18.9% Step Time Lambda 13241500 264830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19340e+03 1.21734e+04 3.39212e+01 5.77483e+01 -9.17247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47280e+04 -1.53222e+04 -1.26316e+05 3.18613e+04 -9.44550e+04 Temperature Pressure (bar) Constr. rmsd 3.04769e+02 -6.53985e+01 1.99614e-04 DD step 13241999 load imb.: force 23.3% Step Time Lambda 13242000 264840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09643e+03 1.22764e+04 4.72273e+01 4.90641e+01 -9.10601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50227e+04 -1.53242e+04 -1.25938e+05 3.17271e+04 -9.42107e+04 Temperature Pressure (bar) Constr. rmsd 3.03485e+02 -4.42417e+00 2.05262e-04 DD step 13242499 load imb.: force 19.6% Step Time Lambda 13242500 264850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05981e+03 1.23223e+04 4.42748e+01 6.39566e+01 -9.10615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52296e+04 -1.51171e+04 -1.25918e+05 3.17085e+04 -9.42094e+04 Temperature Pressure (bar) Constr. rmsd 3.03308e+02 5.12578e+01 2.02375e-04 DD step 13242999 load imb.: force 19.4% Step Time Lambda 13243000 264860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07505e+03 1.20868e+04 3.34091e+01 7.10130e+01 -9.12767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44239e+04 -1.51943e+04 -1.25629e+05 3.14848e+04 -9.41438e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 5.40844e+01 1.90879e-04 DD step 13243499 load imb.: force 19.9% Step Time Lambda 13243500 264870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29704e+03 1.20392e+04 5.76245e+01 3.99999e+01 -9.15909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47858e+04 -1.53100e+04 -1.26253e+05 3.08435e+04 -9.54093e+04 Temperature Pressure (bar) Constr. rmsd 2.95033e+02 -8.22839e+01 1.88174e-04 DD step 13243999 load imb.: force 20.4% Step Time Lambda 13244000 264880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17495e+03 1.24158e+04 3.28780e+01 8.03895e+01 -9.21910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51535e+04 -1.53547e+04 -1.26995e+05 3.18181e+04 -9.51771e+04 Temperature Pressure (bar) Constr. rmsd 3.04355e+02 -3.71168e+01 2.01820e-04 DD step 13244499 load imb.: force 17.5% Step Time Lambda 13244500 264890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05405e+03 1.22301e+04 2.64324e+01 4.51279e+01 -9.14190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54148e+04 -1.53702e+04 -1.26848e+05 3.15609e+04 -9.52874e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 -8.57390e+01 1.93361e-04 DD step 13244999 load imb.: force 18.7% Step Time Lambda 13245000 264900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19788e+03 1.21829e+04 4.19753e+01 6.42450e+01 -9.16046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46767e+04 -1.52335e+04 -1.26028e+05 3.09071e+04 -9.51207e+04 Temperature Pressure (bar) Constr. rmsd 2.95641e+02 -6.00617e+01 1.90300e-04 DD step 13245499 load imb.: force 15.4% Step Time Lambda 13245500 264910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98756e+03 1.24374e+04 3.26210e+01 4.91869e+01 -9.16634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49814e+04 -1.53092e+04 -1.26447e+05 3.15468e+04 -9.49005e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 1.06499e+02 1.94098e-04 DD step 13245999 load imb.: force 20.4% Step Time Lambda 13246000 264920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97113e+03 1.21257e+04 3.53050e+01 4.63728e+01 -9.12584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47732e+04 -1.52303e+04 -1.26083e+05 3.12635e+04 -9.48198e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 1.78521e+01 1.98775e-04 DD step 13246499 load imb.: force 20.0% Step Time Lambda 13246500 264930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07131e+03 1.25137e+04 3.46186e+01 6.86594e+01 -9.19571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52212e+04 -1.52645e+04 -1.26755e+05 3.16229e+04 -9.51316e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 -2.52270e+01 2.09876e-04 DD step 13246999 load imb.: force 18.6% Step Time Lambda 13247000 264940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02761e+03 1.23361e+04 2.60992e+01 3.99621e+01 -9.11937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48211e+04 -1.52890e+04 -1.25874e+05 3.13853e+04 -9.44888e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 -1.27153e+00 1.91546e-04 DD step 13247499 load imb.: force 20.0% Step Time Lambda 13247500 264950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08544e+03 1.22206e+04 3.90350e+01 6.18436e+01 -9.14861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37886e+04 -1.52700e+04 -1.25138e+05 3.13715e+04 -9.37662e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 -1.19915e+00 2.00756e-04 DD step 13247999 load imb.: force 20.8% Step Time Lambda 13248000 264960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21156e+03 1.22764e+04 2.62134e+01 5.90182e+01 -9.13841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54408e+04 -1.53805e+04 -1.26632e+05 3.11585e+04 -9.54737e+04 Temperature Pressure (bar) Constr. rmsd 2.98046e+02 9.78976e+01 1.89262e-04 DD step 13248499 load imb.: force 17.5% Step Time Lambda 13248500 264970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09085e+03 1.22239e+04 2.32453e+01 6.07272e+01 -9.20949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47595e+04 -1.51783e+04 -1.26634e+05 3.14402e+04 -9.51937e+04 Temperature Pressure (bar) Constr. rmsd 3.00740e+02 -2.28710e+01 2.00614e-04 DD step 13248999 load imb.: force 19.5% Step Time Lambda 13249000 264980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11532e+03 1.23305e+04 2.31874e+01 5.49284e+01 -9.12345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47675e+04 -1.53171e+04 -1.25795e+05 3.13774e+04 -9.44177e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 7.13798e+00 2.05170e-04 DD step 13249499 load imb.: force 19.4% Step Time Lambda 13249500 264990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21108e+03 1.23303e+04 4.07505e+01 7.88519e+01 -9.09924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50790e+04 -1.53168e+04 -1.25727e+05 3.12330e+04 -9.44942e+04 Temperature Pressure (bar) Constr. rmsd 2.98759e+02 4.09369e+01 2.08411e-04 DD step 13249999 load imb.: force 21.8% Step Time Lambda 13250000 265000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01853e+03 1.19463e+04 3.33191e+01 5.87012e+01 -9.18423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46708e+04 -1.52326e+04 -1.26689e+05 3.15521e+04 -9.51368e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 7.80000e+01 1.99979e-04 DD step 13250499 load imb.: force 18.3% Step Time Lambda 13250500 265010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03844e+03 1.22311e+04 2.55380e+01 7.13939e+01 -9.07391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48870e+04 -1.52627e+04 -1.25522e+05 3.13863e+04 -9.41360e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 -2.30389e+01 1.93350e-04 DD step 13250999 load imb.: force 17.7% Step Time Lambda 13251000 265020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12565e+03 1.20534e+04 2.86817e+01 5.77920e+01 -9.11403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42561e+04 -1.51492e+04 -1.25280e+05 3.13122e+04 -9.39679e+04 Temperature Pressure (bar) Constr. rmsd 2.99517e+02 5.45761e+01 1.83773e-04 DD step 13251499 load imb.: force 18.3% Step Time Lambda 13251500 265030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14911e+03 1.24679e+04 4.73846e+01 5.28317e+01 -9.05935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50036e+04 -1.54271e+04 -1.25307e+05 3.14126e+04 -9.38944e+04 Temperature Pressure (bar) Constr. rmsd 3.00477e+02 1.34150e+01 2.11952e-04 DD step 13251999 load imb.: force 16.9% Step Time Lambda 13252000 265040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27968e+03 1.20420e+04 3.91359e+01 5.31970e+01 -9.13826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45712e+04 -1.53384e+04 -1.25878e+05 3.20096e+04 -9.38687e+04 Temperature Pressure (bar) Constr. rmsd 3.06188e+02 2.48959e+00 2.00262e-04 DD step 13252499 load imb.: force 21.7% Step Time Lambda 13252500 265050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82265e+03 1.20512e+04 2.03539e+01 5.81986e+01 -9.08965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46358e+04 -1.51476e+04 -1.25727e+05 3.14723e+04 -9.42551e+04 Temperature Pressure (bar) Constr. rmsd 3.01048e+02 1.51286e+02 2.09962e-04 DD step 13252999 load imb.: force 16.9% Step Time Lambda 13253000 265060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17402e+03 1.22264e+04 3.18835e+01 3.94030e+01 -9.13879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48672e+04 -1.53650e+04 -1.26148e+05 3.13647e+04 -9.47837e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 8.20509e+01 1.98291e-04 DD step 13253499 load imb.: force 21.2% Step Time Lambda 13253500 265070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97103e+03 1.21966e+04 3.06563e+01 5.83470e+01 -9.12845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50377e+04 -1.52308e+04 -1.26296e+05 3.12677e+04 -9.50286e+04 Temperature Pressure (bar) Constr. rmsd 2.99091e+02 -6.99553e+01 1.96250e-04 DD step 13253999 load imb.: force 20.5% Step Time Lambda 13254000 265080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17156e+03 1.21824e+04 2.99472e+01 6.88900e+01 -9.10148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48546e+04 -1.53358e+04 -1.25752e+05 3.10825e+04 -9.46700e+04 Temperature Pressure (bar) Constr. rmsd 2.97319e+02 -2.50673e+01 1.98807e-04 DD step 13254499 load imb.: force 19.8% Step Time Lambda 13254500 265090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99845e+03 1.23375e+04 4.02660e+01 8.12075e+01 -9.09936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54513e+04 -1.53512e+04 -1.26339e+05 3.09473e+04 -9.53915e+04 Temperature Pressure (bar) Constr. rmsd 2.96026e+02 1.68058e+01 1.96731e-04 DD step 13254999 load imb.: force 19.3% Step Time Lambda 13255000 265100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00891e+03 1.23070e+04 1.75496e+01 7.11447e+01 -9.12027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47964e+04 -1.52017e+04 -1.25796e+05 3.19738e+04 -9.38224e+04 Temperature Pressure (bar) Constr. rmsd 3.05845e+02 -5.19771e+01 1.91409e-04 DD step 13255499 load imb.: force 16.6% Step Time Lambda 13255500 265110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35525e+03 1.23289e+04 2.91543e+01 4.03941e+01 -9.15013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48345e+04 -1.53290e+04 -1.25911e+05 3.14976e+04 -9.44135e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 3.31297e+01 1.99054e-04 DD step 13255999 load imb.: force 17.4% Step Time Lambda 13256000 265120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13204e+03 1.22743e+04 4.20603e+01 5.68339e+01 -9.13138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47557e+04 -1.52502e+04 -1.25814e+05 3.17877e+04 -9.40267e+04 Temperature Pressure (bar) Constr. rmsd 3.04065e+02 2.44816e+01 1.95237e-04 DD step 13256499 load imb.: force 19.1% Step Time Lambda 13256500 265130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10245e+03 1.24028e+04 3.23633e+01 6.25625e+01 -9.09692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50546e+04 -1.51320e+04 -1.25556e+05 3.11935e+04 -9.43622e+04 Temperature Pressure (bar) Constr. rmsd 2.98381e+02 6.01240e+01 2.00961e-04 DD step 13256999 load imb.: force 18.0% Step Time Lambda 13257000 265140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98504e+03 1.23094e+04 4.30304e+01 7.02573e+01 -9.13669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45549e+04 -1.52026e+04 -1.25717e+05 3.10219e+04 -9.46948e+04 Temperature Pressure (bar) Constr. rmsd 2.96739e+02 -4.67946e+01 1.99270e-04 DD step 13257499 load imb.: force 18.2% Step Time Lambda 13257500 265150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77214e+03 1.20992e+04 2.94545e+01 6.33634e+01 -9.11092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43640e+04 -1.51180e+04 -1.25627e+05 3.15244e+04 -9.41026e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 1.74488e+01 1.88869e-04 DD step 13257999 load imb.: force 21.9% Step Time Lambda 13258000 265160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86896e+03 1.23826e+04 2.95792e+01 7.26865e+01 -9.10575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46801e+04 -1.51396e+04 -1.25523e+05 3.17583e+04 -9.37651e+04 Temperature Pressure (bar) Constr. rmsd 3.03784e+02 -3.35297e+01 1.94234e-04 DD step 13258499 load imb.: force 16.9% Step Time Lambda 13258500 265170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96933e+03 1.22619e+04 2.02662e+01 7.48739e+01 -9.11542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47117e+04 -1.51754e+04 -1.25715e+05 3.12606e+04 -9.44544e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 1.38984e+01 1.95112e-04 DD step 13258999 load imb.: force 23.6% Step Time Lambda 13259000 265180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00337e+03 1.20974e+04 1.75745e+01 6.54905e+01 -9.14620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45452e+04 -1.52636e+04 -1.26087e+05 3.11254e+04 -9.49614e+04 Temperature Pressure (bar) Constr. rmsd 2.97730e+02 -4.37301e+00 1.86424e-04 DD step 13259499 load imb.: force 20.4% Step Time Lambda 13259500 265190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11667e+03 1.20227e+04 2.27661e+01 7.09463e+01 -9.15170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51724e+04 -1.51402e+04 -1.26597e+05 3.15278e+04 -9.50688e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 -1.47744e+01 1.91332e-04 DD step 13259999 load imb.: force 19.7% Step Time Lambda 13260000 265200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09492e+03 1.23061e+04 2.42125e+01 8.07122e+01 -9.10276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49737e+04 -1.53768e+04 -1.25872e+05 3.10837e+04 -9.47885e+04 Temperature Pressure (bar) Constr. rmsd 2.97331e+02 -5.94747e+01 1.97133e-04 DD step 13260499 load imb.: force 18.5% Step Time Lambda 13260500 265210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42703e+03 1.22594e+04 4.14386e+01 6.29352e+01 -9.11681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52692e+04 -1.52612e+04 -1.25908e+05 3.13527e+04 -9.45549e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 -1.66943e+01 2.04668e-04 DD step 13260999 load imb.: force 16.7% Step Time Lambda 13261000 265220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06643e+03 1.20728e+04 3.39394e+01 7.34319e+01 -9.14402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45680e+04 -1.52610e+04 -1.26023e+05 3.11441e+04 -9.48785e+04 Temperature Pressure (bar) Constr. rmsd 2.97909e+02 -2.59279e+01 1.88863e-04 DD step 13261499 load imb.: force 20.2% Step Time Lambda 13261500 265230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06187e+03 1.24389e+04 2.91307e+01 7.18694e+01 -9.13194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54371e+04 -1.55039e+04 -1.26659e+05 3.11588e+04 -9.54999e+04 Temperature Pressure (bar) Constr. rmsd 2.98049e+02 -9.83026e-01 1.80757e-04 DD step 13261999 load imb.: force 18.1% Step Time Lambda 13262000 265240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09204e+03 1.23169e+04 4.58608e+01 5.43770e+01 -9.08621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54725e+04 -1.52849e+04 -1.26110e+05 3.14022e+04 -9.47082e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 -5.63514e+00 2.00334e-04 DD step 13262499 load imb.: force 18.4% Step Time Lambda 13262500 265250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22038e+03 1.23871e+04 3.22469e+01 5.67992e+01 -9.16648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48321e+04 -1.54615e+04 -1.26262e+05 3.12182e+04 -9.50437e+04 Temperature Pressure (bar) Constr. rmsd 2.98617e+02 1.18565e+01 1.84257e-04 DD step 13262999 load imb.: force 18.7% Step Time Lambda 13263000 265260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00051e+03 1.23296e+04 4.28624e+01 6.55334e+01 -9.13049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48828e+04 -1.51604e+04 -1.25910e+05 3.12976e+04 -9.46119e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 9.71093e+01 1.98759e-04 DD step 13263499 load imb.: force 20.1% Step Time Lambda 13263500 265270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05268e+03 1.24190e+04 1.59792e+01 5.07999e+01 -9.10007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46172e+04 -1.53576e+04 -1.25437e+05 3.14998e+04 -9.39372e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 -9.08724e+01 1.96103e-04 DD step 13263999 load imb.: force 20.1% Step Time Lambda 13264000 265280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00208e+03 1.23295e+04 2.32695e+01 7.59353e+01 -9.13042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49968e+04 -1.52294e+04 -1.26100e+05 3.10301e+04 -9.50695e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 2.28821e+00 1.88779e-04 DD step 13264499 load imb.: force 20.2% Step Time Lambda 13264500 265290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07855e+03 1.24598e+04 1.88351e+01 6.51575e+01 -9.09948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55661e+04 -1.55528e+04 -1.26491e+05 3.16859e+04 -9.48055e+04 Temperature Pressure (bar) Constr. rmsd 3.03091e+02 -8.33626e+00 1.94764e-04 DD step 13264999 load imb.: force 16.6% Step Time Lambda 13265000 265300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06722e+03 1.22886e+04 3.41189e+01 7.07477e+01 -9.09650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53345e+04 -1.52300e+04 -1.26069e+05 3.16481e+04 -9.44207e+04 Temperature Pressure (bar) Constr. rmsd 3.02730e+02 6.96951e+01 2.09697e-04 DD step 13265499 load imb.: force 19.4% Step Time Lambda 13265500 265310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86707e+03 1.22140e+04 3.93369e+01 6.83355e+01 -9.09306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50365e+04 -1.52151e+04 -1.25994e+05 3.11223e+04 -9.48713e+04 Temperature Pressure (bar) Constr. rmsd 2.97700e+02 -4.07377e+01 1.88161e-04 DD step 13265999 load imb.: force 19.9% Step Time Lambda 13266000 265320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34904e+03 1.24849e+04 2.15159e+01 6.94999e+01 -9.11657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57994e+04 -1.53882e+04 -1.26428e+05 3.13337e+04 -9.50945e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 5.57522e+01 2.02451e-04 DD step 13266499 load imb.: force 15.2% Step Time Lambda 13266500 265330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20812e+03 1.23760e+04 4.65942e+01 8.96434e+01 -9.11071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43281e+04 -1.51892e+04 -1.24904e+05 3.14356e+04 -9.34685e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 4.64767e+01 2.02617e-04 DD step 13266999 load imb.: force 16.2% Step Time Lambda 13267000 265340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10715e+03 1.20501e+04 3.82528e+01 7.07578e+01 -9.11392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46627e+04 -1.52239e+04 -1.25760e+05 3.14545e+04 -9.43051e+04 Temperature Pressure (bar) Constr. rmsd 3.00877e+02 4.18544e+01 2.01071e-04 DD step 13267499 load imb.: force 23.3% Step Time Lambda 13267500 265350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07260e+03 1.21370e+04 3.15381e+01 5.80416e+01 -9.15831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47790e+04 -1.52552e+04 -1.26318e+05 3.14244e+04 -9.48936e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 2.18217e+00 1.94264e-04 DD step 13267999 load imb.: force 18.7% Step Time Lambda 13268000 265360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06841e+03 1.22788e+04 3.08221e+01 5.73950e+01 -9.13682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48243e+04 -1.52473e+04 -1.26004e+05 3.10480e+04 -9.49564e+04 Temperature Pressure (bar) Constr. rmsd 2.96990e+02 3.10206e+01 1.96775e-04 DD step 13268499 load imb.: force 21.1% Step Time Lambda 13268500 265370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01776e+03 1.25046e+04 3.63684e+01 6.59847e+01 -9.06229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52035e+04 -1.55065e+04 -1.25708e+05 3.11791e+04 -9.45291e+04 Temperature Pressure (bar) Constr. rmsd 2.98244e+02 4.46509e+01 1.89885e-04 DD step 13268999 load imb.: force 19.8% Step Time Lambda 13269000 265380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93276e+03 1.21887e+04 2.95996e+01 5.70432e+01 -9.13040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49640e+04 -1.52155e+04 -1.26275e+05 3.15544e+04 -9.47209e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 1.11055e+02 1.91179e-04 DD step 13269499 load imb.: force 23.3% Step Time Lambda 13269500 265390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10849e+03 1.22530e+04 3.58478e+01 7.65510e+01 -9.08398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51253e+04 -1.52357e+04 -1.25727e+05 3.17038e+04 -9.40232e+04 Temperature Pressure (bar) Constr. rmsd 3.03262e+02 1.11246e+02 1.96737e-04 DD step 13269999 load imb.: force 18.4% Step Time Lambda 13270000 265400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01568e+03 1.20435e+04 3.78860e+01 5.65293e+01 -9.09795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47785e+04 -1.51017e+04 -1.25706e+05 3.12669e+04 -9.44392e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 8.90800e+01 1.91203e-04 DD step 13270499 load imb.: force 19.1% Step Time Lambda 13270500 265410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20292e+03 1.20823e+04 4.37624e+01 6.27703e+01 -9.14279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43067e+04 -1.52034e+04 -1.25546e+05 3.11826e+04 -9.43636e+04 Temperature Pressure (bar) Constr. rmsd 2.98277e+02 7.05151e+00 1.90047e-04 DD step 13270999 load imb.: force 19.3% Step Time Lambda 13271000 265420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98454e+03 1.24449e+04 2.91085e+01 6.26643e+01 -9.13239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49370e+04 -1.53495e+04 -1.26089e+05 3.12532e+04 -9.48361e+04 Temperature Pressure (bar) Constr. rmsd 2.98952e+02 -3.38545e+01 1.98981e-04 DD step 13271499 load imb.: force 17.7% Step Time Lambda 13271500 265430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02835e+03 1.21093e+04 2.57235e+01 8.75022e+01 -9.14409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40431e+04 -1.51580e+04 -1.25391e+05 3.12245e+04 -9.41666e+04 Temperature Pressure (bar) Constr. rmsd 2.98677e+02 -4.60648e+01 1.95810e-04 DD step 13271999 load imb.: force 17.5% Step Time Lambda 13272000 265440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20314e+03 1.22378e+04 3.66891e+01 4.81483e+01 -9.17021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54507e+04 -1.54149e+04 -1.27042e+05 3.13791e+04 -9.56629e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 -8.64972e+00 1.99010e-04 DD step 13272499 load imb.: force 19.1% Step Time Lambda 13272500 265450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85713e+03 1.22372e+04 3.32725e+01 5.94874e+01 -9.07541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56651e+04 -1.53127e+04 -1.26545e+05 3.10868e+04 -9.54579e+04 Temperature Pressure (bar) Constr. rmsd 2.97360e+02 1.97058e+01 1.88169e-04 DD step 13272999 load imb.: force 22.8% Step Time Lambda 13273000 265460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93069e+03 1.21900e+04 2.78056e+01 6.75034e+01 -9.10530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50183e+04 -1.52468e+04 -1.26102e+05 3.12953e+04 -9.48068e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 -1.16823e+02 1.99223e-04 DD step 13273499 load imb.: force 19.5% Step Time Lambda 13273500 265470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11735e+03 1.23634e+04 2.44084e+01 5.92422e+01 -9.17306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51625e+04 -1.53564e+04 -1.26685e+05 3.15969e+04 -9.50882e+04 Temperature Pressure (bar) Constr. rmsd 3.02240e+02 -3.67658e+01 1.91847e-04 DD step 13273999 load imb.: force 18.4% Step Time Lambda 13274000 265480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03929e+03 1.21723e+04 2.78822e+01 6.15165e+01 -9.12404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50829e+04 -1.51245e+04 -1.26147e+05 3.11737e+04 -9.49731e+04 Temperature Pressure (bar) Constr. rmsd 2.98191e+02 4.61320e+01 2.12820e-04 DD step 13274499 load imb.: force 19.0% Step Time Lambda 13274500 265490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25379e+03 1.21972e+04 3.82468e+01 9.00573e+01 -9.13576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51580e+04 -1.52407e+04 -1.26177e+05 3.16054e+04 -9.45715e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 1.32348e+02 1.92204e-04 DD step 13274999 load imb.: force 19.0% Step Time Lambda 13275000 265500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20234e+03 1.23736e+04 2.12757e+01 5.72328e+01 -9.08794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51468e+04 -1.54382e+04 -1.25810e+05 3.15415e+04 -9.42684e+04 Temperature Pressure (bar) Constr. rmsd 3.01710e+02 4.90373e+01 2.03828e-04 DD step 13275499 load imb.: force 20.4% Step Time Lambda 13275500 265510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12597e+03 1.21117e+04 4.32261e+01 6.44724e+01 -9.12013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46956e+04 -1.52673e+04 -1.25819e+05 3.16704e+04 -9.41484e+04 Temperature Pressure (bar) Constr. rmsd 3.02943e+02 8.96600e+01 1.99292e-04 DD step 13275999 load imb.: force 19.5% Step Time Lambda 13276000 265520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12659e+03 1.21477e+04 2.77384e+01 7.09578e+01 -9.16004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49321e+04 -1.52987e+04 -1.26458e+05 3.10242e+04 -9.54340e+04 Temperature Pressure (bar) Constr. rmsd 2.96762e+02 1.66993e+00 1.85232e-04 DD step 13276499 load imb.: force 17.4% Step Time Lambda 13276500 265530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11377e+03 1.23209e+04 3.49885e+01 5.89642e+01 -9.13712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55296e+04 -1.53295e+04 -1.26702e+05 3.14362e+04 -9.52655e+04 Temperature Pressure (bar) Constr. rmsd 3.00702e+02 -1.31014e+01 2.15442e-04 DD step 13276999 load imb.: force 18.9% Step Time Lambda 13277000 265540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95898e+03 1.23089e+04 2.38901e+01 5.39537e+01 -9.14478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55067e+04 -1.53327e+04 -1.26941e+05 3.19497e+04 -9.49917e+04 Temperature Pressure (bar) Constr. rmsd 3.05615e+02 2.99186e+01 2.00286e-04 DD step 13277499 load imb.: force 20.5% Step Time Lambda 13277500 265550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19881e+03 1.20859e+04 2.19140e+01 7.23961e+01 -9.13643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47968e+04 -1.52938e+04 -1.26076e+05 3.10325e+04 -9.50434e+04 Temperature Pressure (bar) Constr. rmsd 2.96841e+02 -2.76008e+01 1.88723e-04 DD step 13277999 load imb.: force 20.1% Step Time Lambda 13278000 265560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96390e+03 1.24330e+04 1.48566e+01 4.47905e+01 -9.10851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54359e+04 -1.53930e+04 -1.26457e+05 3.13421e+04 -9.51154e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 -6.43599e+01 1.88386e-04 DD step 13278499 load imb.: force 19.6% Step Time Lambda 13278500 265570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06404e+03 1.19238e+04 5.12267e+01 4.91630e+01 -9.13479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45569e+04 -1.51702e+04 -1.25987e+05 3.15596e+04 -9.44271e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 -4.77005e+01 2.02455e-04 DD step 13278999 load imb.: force 19.0% Step Time Lambda 13279000 265580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31851e+03 1.22011e+04 3.42921e+01 5.87845e+01 -9.18414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52092e+04 -1.53891e+04 -1.26827e+05 3.09746e+04 -9.58526e+04 Temperature Pressure (bar) Constr. rmsd 2.96287e+02 1.27689e+01 1.95138e-04 DD step 13279499 load imb.: force 20.9% Step Time Lambda 13279500 265590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08356e+03 1.20673e+04 2.65675e+01 4.82371e+01 -9.12964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49167e+04 -1.53071e+04 -1.26295e+05 3.07453e+04 -9.55492e+04 Temperature Pressure (bar) Constr. rmsd 2.94094e+02 -3.31107e+01 1.90730e-04 DD step 13279999 load imb.: force 16.8% Step Time Lambda 13280000 265600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95065e+03 1.22241e+04 2.80756e+01 5.70320e+01 -9.11680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40029e+04 -1.51687e+04 -1.25080e+05 3.09008e+04 -9.41790e+04 Temperature Pressure (bar) Constr. rmsd 2.95581e+02 -8.97555e+01 1.97050e-04 DD step 13280499 load imb.: force 18.9% Step Time Lambda 13280500 265610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18339e+03 1.23857e+04 2.88605e+01 5.50098e+01 -9.15935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52516e+04 -1.53950e+04 -1.26587e+05 3.08070e+04 -9.57800e+04 Temperature Pressure (bar) Constr. rmsd 2.94684e+02 3.59169e+00 2.06186e-04 DD step 13280999 load imb.: force 19.5% Step Time Lambda 13281000 265620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94731e+03 1.22935e+04 2.84248e+01 2.59691e+01 -9.15638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47544e+04 -1.51865e+04 -1.26209e+05 3.10072e+04 -9.52022e+04 Temperature Pressure (bar) Constr. rmsd 2.96599e+02 9.71574e+01 1.99865e-04 DD step 13281499 load imb.: force 19.1% Step Time Lambda 13281500 265630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09853e+03 1.21240e+04 2.48257e+01 7.06851e+01 -9.08374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48355e+04 -1.52594e+04 -1.25614e+05 3.17743e+04 -9.38400e+04 Temperature Pressure (bar) Constr. rmsd 3.03937e+02 2.49721e+01 2.03947e-04 DD step 13281999 load imb.: force 17.9% Step Time Lambda 13282000 265640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09851e+03 1.21788e+04 1.09627e+01 6.49693e+01 -9.13069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42978e+04 -1.51941e+04 -1.25446e+05 3.13694e+04 -9.40762e+04 Temperature Pressure (bar) Constr. rmsd 3.00063e+02 -1.29309e+02 1.90653e-04 DD step 13282499 load imb.: force 21.7% Step Time Lambda 13282500 265650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12691e+03 1.21999e+04 1.54407e+01 5.33698e+01 -9.09308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47790e+04 -1.53113e+04 -1.25626e+05 3.14881e+04 -9.41375e+04 Temperature Pressure (bar) Constr. rmsd 3.01199e+02 3.28727e+01 1.94322e-04 DD step 13282999 load imb.: force 20.3% Step Time Lambda 13283000 265660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13156e+03 1.20911e+04 3.72410e+01 7.10744e+01 -9.10508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43108e+04 -1.52890e+04 -1.25320e+05 3.14992e+04 -9.38206e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 -5.11268e+00 1.88021e-04 DD step 13283499 load imb.: force 22.7% Step Time Lambda 13283500 265670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90866e+03 1.21904e+04 3.80628e+01 5.70572e+01 -9.10941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48733e+04 -1.53206e+04 -1.26094e+05 3.12439e+04 -9.48499e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 2.11410e+01 1.93278e-04 DD step 13283999 load imb.: force 17.7% Step Time Lambda 13284000 265680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17853e+03 1.22224e+04 3.34098e+01 5.81854e+01 -9.10355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49522e+04 -1.54289e+04 -1.25924e+05 3.06613e+04 -9.52627e+04 Temperature Pressure (bar) Constr. rmsd 2.93290e+02 -5.92679e+01 1.75854e-04 DD step 13284499 load imb.: force 17.0% Step Time Lambda 13284500 265690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11148e+03 1.21448e+04 2.44819e+01 6.35450e+01 -9.18697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47578e+04 -1.52343e+04 -1.26518e+05 3.15978e+04 -9.49197e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 6.63989e+01 2.02858e-04 DD step 13284999 load imb.: force 21.0% Step Time Lambda 13285000 265700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19524e+03 1.21008e+04 1.78480e+01 5.62872e+01 -9.05267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45187e+04 -1.53436e+04 -1.25019e+05 3.10807e+04 -9.39382e+04 Temperature Pressure (bar) Constr. rmsd 2.97302e+02 6.57718e+01 1.89733e-04 DD step 13285499 load imb.: force 21.3% Step Time Lambda 13285500 265710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11073e+03 1.21516e+04 1.99744e+01 6.27831e+01 -9.12889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49684e+04 -1.52292e+04 -1.26142e+05 3.16614e+04 -9.44801e+04 Temperature Pressure (bar) Constr. rmsd 3.02857e+02 -2.11871e+01 1.91812e-04 DD step 13285999 load imb.: force 19.1% Step Time Lambda 13286000 265720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23126e+03 1.20494e+04 2.43077e+01 5.89684e+01 -9.09528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48452e+04 -1.52588e+04 -1.25693e+05 3.11190e+04 -9.45739e+04 Temperature Pressure (bar) Constr. rmsd 2.97668e+02 -3.69440e+01 1.93600e-04 DD step 13286499 load imb.: force 22.2% Step Time Lambda 13286500 265730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98350e+03 1.23926e+04 3.29887e+01 5.90566e+01 -9.12194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51124e+04 -1.53342e+04 -1.26198e+05 3.12291e+04 -9.49688e+04 Temperature Pressure (bar) Constr. rmsd 2.98721e+02 1.76917e+01 2.02821e-04 DD step 13286999 load imb.: force 18.1% Step Time Lambda 13287000 265740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15483e+03 1.21235e+04 2.11084e+01 5.34274e+01 -9.18713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38962e+04 -1.51088e+04 -1.25524e+05 3.15134e+04 -9.40102e+04 Temperature Pressure (bar) Constr. rmsd 3.01441e+02 7.73188e+00 1.95841e-04 DD step 13287499 load imb.: force 18.1% Step Time Lambda 13287500 265750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02193e+03 1.22293e+04 2.41940e+01 4.11634e+01 -9.17551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44813e+04 -1.51951e+04 -1.26115e+05 3.10167e+04 -9.50983e+04 Temperature Pressure (bar) Constr. rmsd 2.96689e+02 -4.95445e+01 1.92687e-04 DD step 13287999 load imb.: force 18.1% Step Time Lambda 13288000 265760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89646e+03 1.19855e+04 3.10709e+01 5.89605e+01 -9.10884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47094e+04 -1.51387e+04 -1.25964e+05 3.09921e+04 -9.49723e+04 Temperature Pressure (bar) Constr. rmsd 2.96455e+02 -1.19777e+02 1.93735e-04 DD step 13288499 load imb.: force 18.7% Step Time Lambda 13288500 265770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06890e+03 1.21046e+04 2.27239e+01 5.18859e+01 -9.14780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45821e+04 -1.53254e+04 -1.26137e+05 3.14938e+04 -9.46437e+04 Temperature Pressure (bar) Constr. rmsd 3.01254e+02 6.04783e+01 1.98092e-04 DD step 13288999 load imb.: force 17.3% Step Time Lambda 13289000 265780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15479e+03 1.22410e+04 4.05121e+01 5.31476e+01 -9.12151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49288e+04 -1.52646e+04 -1.25919e+05 3.07704e+04 -9.51486e+04 Temperature Pressure (bar) Constr. rmsd 2.94334e+02 -7.43923e+01 1.93531e-04 DD step 13289499 load imb.: force 18.4% Step Time Lambda 13289500 265790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17707e+03 1.22354e+04 4.23232e+01 5.23951e+01 -9.14318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46095e+04 -1.52597e+04 -1.25794e+05 3.16630e+04 -9.41308e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 -1.60896e+01 1.98984e-04 DD step 13289999 load imb.: force 18.9% Step Time Lambda 13290000 265800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19133e+03 1.22360e+04 3.16315e+01 4.96043e+01 -9.09958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50318e+04 -1.54041e+04 -1.25923e+05 3.11791e+04 -9.47440e+04 Temperature Pressure (bar) Constr. rmsd 2.98243e+02 -6.33916e+01 1.89116e-04 DD step 13290499 load imb.: force 17.6% Step Time Lambda 13290500 265810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11387e+03 1.21766e+04 2.28003e+01 4.93937e+01 -9.11423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48859e+04 -1.53633e+04 -1.26029e+05 3.18547e+04 -9.41741e+04 Temperature Pressure (bar) Constr. rmsd 3.04706e+02 8.77033e+01 1.86939e-04 DD step 13290999 load imb.: force 19.0% Step Time Lambda 13291000 265820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16263e+03 1.20371e+04 3.02411e+01 6.62275e+01 -9.13827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48919e+04 -1.53499e+04 -1.26328e+05 3.05918e+04 -9.57364e+04 Temperature Pressure (bar) Constr. rmsd 2.92626e+02 -3.86107e+01 1.90795e-04 DD step 13291499 load imb.: force 19.4% Step Time Lambda 13291500 265830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93097e+03 1.24374e+04 2.32707e+01 7.30555e+01 -9.13803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55157e+04 -1.55249e+04 -1.26956e+05 3.15050e+04 -9.54510e+04 Temperature Pressure (bar) Constr. rmsd 3.01361e+02 1.41692e+01 1.91867e-04 DD step 13291999 load imb.: force 20.0% Step Time Lambda 13292000 265840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13687e+03 1.22279e+04 3.31780e+01 6.71723e+01 -9.14053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52298e+04 -1.54150e+04 -1.26585e+05 3.11657e+04 -9.54194e+04 Temperature Pressure (bar) Constr. rmsd 2.98115e+02 -2.41712e+01 2.04513e-04 DD step 13292499 load imb.: force 18.6% Step Time Lambda 13292500 265850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09584e+03 1.22896e+04 3.31734e+01 5.44323e+01 -9.12225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46201e+04 -1.52433e+04 -1.25613e+05 3.15351e+04 -9.40778e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 -5.97281e+01 1.92989e-04 DD step 13292999 load imb.: force 17.8% Step Time Lambda 13293000 265860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13384e+03 1.22414e+04 3.75143e+01 9.17715e+01 -9.08526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49355e+04 -1.52449e+04 -1.25529e+05 3.12753e+04 -9.42532e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -9.69414e+00 1.93484e-04 DD step 13293499 load imb.: force 19.0% Step Time Lambda 13293500 265870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39568e+03 1.21137e+04 3.17459e+01 8.64676e+01 -9.16325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51956e+04 -1.53265e+04 -1.26527e+05 3.17401e+04 -9.47870e+04 Temperature Pressure (bar) Constr. rmsd 3.03610e+02 -1.77025e+01 2.01779e-04 DD step 13293999 load imb.: force 20.8% Step Time Lambda 13294000 265880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95315e+03 1.23126e+04 3.28257e+01 5.59485e+01 -9.16253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53661e+04 -1.53361e+04 -1.26973e+05 3.12714e+04 -9.57015e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 8.26016e+01 1.91839e-04 DD step 13294499 load imb.: force 22.5% Step Time Lambda 13294500 265890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13601e+03 1.20944e+04 3.71110e+01 8.83569e+01 -9.14757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42597e+04 -1.52129e+04 -1.25592e+05 3.14356e+04 -9.41568e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 -4.73330e+01 2.03637e-04 DD step 13294999 load imb.: force 18.8% Step Time Lambda 13295000 265900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13316e+03 1.23801e+04 2.78556e+01 6.09888e+01 -9.12357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45115e+04 -1.52073e+04 -1.25352e+05 3.14188e+04 -9.39335e+04 Temperature Pressure (bar) Constr. rmsd 3.00536e+02 6.30155e+01 2.00938e-04 DD step 13295499 load imb.: force 17.5% Step Time Lambda 13295500 265910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99778e+03 1.22207e+04 2.19143e+01 8.25098e+01 -9.14370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50178e+04 -1.52972e+04 -1.26429e+05 3.13952e+04 -9.50339e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 -1.67196e+02 1.88281e-04 DD step 13295999 load imb.: force 19.5% Step Time Lambda 13296000 265920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11413e+03 1.20949e+04 3.07073e+01 7.60569e+01 -9.11500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40880e+04 -1.51364e+04 -1.25059e+05 3.20167e+04 -9.30420e+04 Temperature Pressure (bar) Constr. rmsd 3.06255e+02 1.91958e+00 1.95501e-04 DD step 13296499 load imb.: force 18.9% Step Time Lambda 13296500 265930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16680e+03 1.23034e+04 2.26642e+01 6.20427e+01 -9.11760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49301e+04 -1.53099e+04 -1.25861e+05 3.13539e+04 -9.45071e+04 Temperature Pressure (bar) Constr. rmsd 2.99916e+02 -7.35661e+01 2.03092e-04 DD step 13296999 load imb.: force 19.7% Step Time Lambda 13297000 265940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98764e+03 1.22901e+04 2.69222e+01 7.27803e+01 -9.15786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47913e+04 -1.52973e+04 -1.26290e+05 3.18409e+04 -9.44488e+04 Temperature Pressure (bar) Constr. rmsd 3.04574e+02 2.46886e+01 2.10876e-04 DD step 13297499 load imb.: force 19.8% Step Time Lambda 13297500 265950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06825e+03 1.22476e+04 2.12463e+01 5.55603e+01 -9.10564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52091e+04 -1.53439e+04 -1.26217e+05 3.15829e+04 -9.46338e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 6.17499e+01 1.91492e-04 DD step 13297999 load imb.: force 17.2% Step Time Lambda 13298000 265960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08394e+03 1.24137e+04 3.41541e+01 6.40732e+01 -9.09892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47968e+04 -1.53105e+04 -1.25501e+05 3.13217e+04 -9.41790e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 6.60177e+00 1.97181e-04 DD step 13298499 load imb.: force 18.9% Step Time Lambda 13298500 265970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23086e+03 1.20439e+04 2.40210e+01 5.88553e+01 -9.11129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46913e+04 -1.51984e+04 -1.25645e+05 3.09911e+04 -9.46540e+04 Temperature Pressure (bar) Constr. rmsd 2.96445e+02 -4.85372e+01 1.88280e-04 DD step 13298999 load imb.: force 21.1% Step Time Lambda 13299000 265980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10411e+03 1.21368e+04 2.27006e+01 5.89118e+01 -9.12964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46768e+04 -1.52390e+04 -1.25890e+05 3.11840e+04 -9.47057e+04 Temperature Pressure (bar) Constr. rmsd 2.98290e+02 6.34581e+01 1.77182e-04 DD step 13299499 load imb.: force 21.0% Step Time Lambda 13299500 265990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03380e+03 1.22170e+04 2.95657e+01 6.90947e+01 -9.16962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49539e+04 -1.53250e+04 -1.26626e+05 3.16891e+04 -9.49366e+04 Temperature Pressure (bar) Constr. rmsd 3.03121e+02 -3.91553e+01 2.02400e-04 DD step 13299999 load imb.: force 19.6% Step Time Lambda 13300000 266000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16377e+03 1.23014e+04 1.95204e+01 5.90841e+01 -9.11480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51433e+04 -1.52782e+04 -1.26026e+05 3.12887e+04 -9.47370e+04 Temperature Pressure (bar) Constr. rmsd 2.99292e+02 2.21778e+01 1.96185e-04 DD step 13300499 load imb.: force 20.0% Step Time Lambda 13300500 266010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07719e+03 1.23947e+04 3.30390e+01 6.68525e+01 -9.13565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52610e+04 -1.52317e+04 -1.26277e+05 3.14944e+04 -9.47830e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -4.41943e+01 1.97298e-04 DD step 13300999 load imb.: force 19.1% Step Time Lambda 13301000 266020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29035e+03 1.20771e+04 3.48544e+01 7.97264e+01 -9.10145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41248e+04 -1.51777e+04 -1.24835e+05 3.11830e+04 -9.36520e+04 Temperature Pressure (bar) Constr. rmsd 2.98280e+02 4.31813e+01 2.02347e-04 DD step 13301499 load imb.: force 18.3% Step Time Lambda 13301500 266030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19061e+03 1.20793e+04 2.48882e+01 7.42124e+01 -9.15959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46918e+04 -1.53264e+04 -1.26245e+05 3.11213e+04 -9.51239e+04 Temperature Pressure (bar) Constr. rmsd 2.97690e+02 4.14181e+01 1.96766e-04 DD step 13301999 load imb.: force 20.0% Step Time Lambda 13302000 266040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03555e+03 1.19604e+04 3.65307e+01 6.87552e+01 -9.11187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44199e+04 -1.52032e+04 -1.25640e+05 3.09355e+04 -9.47049e+04 Temperature Pressure (bar) Constr. rmsd 2.95913e+02 -4.64103e+01 1.87286e-04 DD step 13302499 load imb.: force 22.0% Step Time Lambda 13302500 266050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90778e+03 1.20716e+04 3.06381e+01 7.24005e+01 -9.16247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43644e+04 -1.50997e+04 -1.26006e+05 3.12860e+04 -9.47203e+04 Temperature Pressure (bar) Constr. rmsd 2.99266e+02 -1.04920e+02 1.97425e-04 DD step 13302999 load imb.: force 20.6% Step Time Lambda 13303000 266060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15248e+03 1.21799e+04 3.73779e+01 5.49046e+01 -9.16782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47530e+04 -1.52473e+04 -1.26254e+05 3.18389e+04 -9.44149e+04 Temperature Pressure (bar) Constr. rmsd 3.04555e+02 -3.27371e+00 2.07759e-04 DD step 13303499 load imb.: force 20.2% Step Time Lambda 13303500 266070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03854e+03 1.21993e+04 2.21700e+01 8.11196e+01 -9.12360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47844e+04 -1.51554e+04 -1.25835e+05 3.15701e+04 -9.42645e+04 Temperature Pressure (bar) Constr. rmsd 3.01983e+02 -1.50254e+01 1.90284e-04 DD step 13303999 load imb.: force 21.1% Step Time Lambda 13304000 266080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80144e+03 1.22896e+04 2.96675e+01 5.68914e+01 -9.12157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45513e+04 -1.50632e+04 -1.25653e+05 3.12400e+04 -9.44127e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 1.55929e+01 1.90772e-04 DD step 13304499 load imb.: force 17.7% Step Time Lambda 13304500 266090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16844e+03 1.22076e+04 2.99048e+01 3.66863e+01 -9.12317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50774e+04 -1.53852e+04 -1.26252e+05 3.11841e+04 -9.50675e+04 Temperature Pressure (bar) Constr. rmsd 2.98291e+02 -2.20172e+01 1.90836e-04 DD step 13304999 load imb.: force 19.8% Step Time Lambda 13305000 266100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95227e+03 1.24587e+04 4.58746e+01 6.17037e+01 -9.12640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48758e+04 -1.52774e+04 -1.25899e+05 3.15137e+04 -9.43849e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 -2.76468e+01 2.04198e-04 DD step 13305499 load imb.: force 21.2% Step Time Lambda 13305500 266110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02773e+03 1.22438e+04 3.00093e+01 6.09765e+01 -9.14037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45167e+04 -1.51713e+04 -1.25729e+05 3.15847e+04 -9.41445e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 -3.15743e+01 1.98784e-04 DD step 13305999 load imb.: force 22.3% Step Time Lambda 13306000 266120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11476e+03 1.23163e+04 1.85876e+01 4.78677e+01 -9.10244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51245e+04 -1.52223e+04 -1.25874e+05 3.13326e+04 -9.45411e+04 Temperature Pressure (bar) Constr. rmsd 2.99711e+02 4.59562e+01 2.01833e-04 DD step 13306499 load imb.: force 17.9% Step Time Lambda 13306500 266130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22521e+03 1.21204e+04 5.03152e+01 5.18620e+01 -9.17066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41102e+04 -1.51369e+04 -1.25506e+05 3.14737e+04 -9.40323e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 2.98812e+01 1.95846e-04 DD step 13306999 load imb.: force 18.2% Step Time Lambda 13307000 266140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97612e+03 1.21008e+04 2.16050e+01 5.95997e+01 -9.11470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45768e+04 -1.54003e+04 -1.25966e+05 3.13435e+04 -9.46223e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 9.36694e+01 1.92847e-04 DD step 13307499 load imb.: force 18.5% Step Time Lambda 13307500 266150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90422e+03 1.21290e+04 3.05983e+01 6.54878e+01 -9.16971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43639e+04 -1.51138e+04 -1.26046e+05 3.16132e+04 -9.44324e+04 Temperature Pressure (bar) Constr. rmsd 3.02395e+02 -3.85787e+01 1.97541e-04 DD step 13307999 load imb.: force 19.5% Step Time Lambda 13308000 266160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10838e+03 1.21625e+04 5.06168e+01 5.53562e+01 -9.13263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43472e+04 -1.51456e+04 -1.25442e+05 3.14867e+04 -9.39556e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 5.42960e+01 1.90219e-04 DD step 13308499 load imb.: force 18.1% Step Time Lambda 13308500 266170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03066e+03 1.22502e+04 2.24804e+01 5.95241e+01 -9.14587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46143e+04 -1.52251e+04 -1.25935e+05 3.13434e+04 -9.45919e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 2.50259e+00 1.89871e-04 DD step 13308999 load imb.: force 18.9% Step Time Lambda 13309000 266180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00232e+03 1.20857e+04 1.38687e+01 4.99743e+01 -9.12640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48470e+04 -1.51739e+04 -1.26133e+05 3.16017e+04 -9.45312e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 -4.33202e+00 1.94884e-04 DD step 13309499 load imb.: force 16.0% Step Time Lambda 13309500 266190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36892e+03 1.21419e+04 2.49715e+01 6.26249e+01 -9.13769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45233e+04 -1.54507e+04 -1.25752e+05 3.14138e+04 -9.43386e+04 Temperature Pressure (bar) Constr. rmsd 3.00488e+02 -1.40173e+01 1.97801e-04 DD step 13309999 load imb.: force 19.4% Step Time Lambda 13310000 266200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27567e+03 1.22541e+04 3.12093e+01 7.26747e+01 -9.13039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51171e+04 -1.53461e+04 -1.26133e+05 3.11851e+04 -9.49483e+04 Temperature Pressure (bar) Constr. rmsd 2.98301e+02 -4.41997e+01 1.99808e-04 DD step 13310499 load imb.: force 20.0% Step Time Lambda 13310500 266210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02925e+03 1.21869e+04 2.40228e+01 6.88773e+01 -9.14016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39626e+04 -1.51556e+04 -1.25211e+05 3.12340e+04 -9.39768e+04 Temperature Pressure (bar) Constr. rmsd 2.98768e+02 -8.83994e+01 1.90562e-04 DD step 13310999 load imb.: force 17.4% Step Time Lambda 13311000 266220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09099e+03 1.21956e+04 4.57174e+01 5.37493e+01 -9.08130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53736e+04 -1.52858e+04 -1.26086e+05 3.24319e+04 -9.36544e+04 Temperature Pressure (bar) Constr. rmsd 3.10226e+02 1.08556e+02 2.22602e-04 DD step 13311499 load imb.: force 21.1% Step Time Lambda 13311500 266230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10923e+03 1.21384e+04 2.69809e+01 5.38059e+01 -9.11405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44674e+04 -1.51419e+04 -1.25421e+05 3.16921e+04 -9.37293e+04 Temperature Pressure (bar) Constr. rmsd 3.03150e+02 2.92709e+01 1.96345e-04 DD step 13311999 load imb.: force 21.6% Step Time Lambda 13312000 266240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94041e+03 1.23216e+04 3.45054e+01 4.58592e+01 -9.12590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46815e+04 -1.52681e+04 -1.25866e+05 3.15227e+04 -9.43436e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 -2.47380e+01 1.96270e-04 DD step 13312499 load imb.: force 20.7% Step Time Lambda 13312500 266250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06999e+03 1.21322e+04 2.93977e+01 4.96956e+01 -9.08709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42685e+04 -1.51919e+04 -1.25050e+05 3.16136e+04 -9.34365e+04 Temperature Pressure (bar) Constr. rmsd 3.02399e+02 1.00549e+02 2.05149e-04 DD step 13312999 load imb.: force 21.1% Step Time Lambda 13313000 266260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04797e+03 1.23207e+04 3.54748e+01 5.27670e+01 -9.10017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47580e+04 -1.52035e+04 -1.25506e+05 3.17211e+04 -9.37852e+04 Temperature Pressure (bar) Constr. rmsd 3.03427e+02 -1.26182e+00 1.97872e-04 DD step 13313499 load imb.: force 18.7% Step Time Lambda 13313500 266270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12504e+03 1.21371e+04 3.87250e+01 5.10349e+01 -9.14852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47934e+04 -1.52706e+04 -1.26197e+05 3.08209e+04 -9.53764e+04 Temperature Pressure (bar) Constr. rmsd 2.94817e+02 4.94919e+01 1.98386e-04 DD step 13313999 load imb.: force 18.6% Step Time Lambda 13314000 266280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01704e+03 1.22375e+04 3.18034e+01 4.67032e+01 -9.16709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47375e+04 -1.53496e+04 -1.26425e+05 3.13909e+04 -9.50341e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 9.63641e+01 1.84941e-04 DD step 13314499 load imb.: force 22.3% Step Time Lambda 13314500 266290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33824e+03 1.22110e+04 4.11683e+01 5.23770e+01 -9.14472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42976e+04 -1.53965e+04 -1.25499e+05 3.12455e+04 -9.42530e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 -6.71454e+01 1.97748e-04 DD step 13314999 load imb.: force 21.6% Step Time Lambda 13315000 266300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88847e+03 1.22407e+04 1.86837e+01 2.95315e+01 -9.14549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51963e+04 -1.51760e+04 -1.26650e+05 3.14655e+04 -9.51844e+04 Temperature Pressure (bar) Constr. rmsd 3.00982e+02 -5.66310e+01 2.02203e-04 DD step 13315499 load imb.: force 18.9% Step Time Lambda 13315500 266310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09283e+03 1.22541e+04 3.26115e+01 7.15595e+01 -9.12668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49044e+04 -1.54139e+04 -1.26134e+05 3.11084e+04 -9.50256e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 -7.66245e+00 2.09707e-04 DD step 13315999 load imb.: force 18.7% Step Time Lambda 13316000 266320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10224e+03 1.21645e+04 3.57007e+01 7.16554e+01 -9.15376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47963e+04 -1.52007e+04 -1.26161e+05 3.12144e+04 -9.49462e+04 Temperature Pressure (bar) Constr. rmsd 2.98581e+02 -2.91467e+01 1.92663e-04 DD step 13316499 load imb.: force 20.5% Step Time Lambda 13316500 266330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36438e+03 1.22149e+04 2.29682e+01 4.89634e+01 -9.18001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49348e+04 -1.55051e+04 -1.26589e+05 3.12761e+04 -9.53126e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 6.24894e+01 2.01332e-04 DD step 13316999 load imb.: force 18.5% Step Time Lambda 13317000 266340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01710e+03 1.21289e+04 2.68850e+01 7.38820e+01 -9.06670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45944e+04 -1.52100e+04 -1.25225e+05 3.12197e+04 -9.40050e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 3.45377e+00 1.98499e-04 DD step 13317499 load imb.: force 20.8% Step Time Lambda 13317500 266350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03490e+03 1.21792e+04 2.81441e+01 6.09796e+01 -9.10549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44020e+04 -1.52615e+04 -1.25415e+05 3.15814e+04 -9.38337e+04 Temperature Pressure (bar) Constr. rmsd 3.02091e+02 -5.31320e+01 2.01494e-04 DD step 13317999 load imb.: force 16.6% Step Time Lambda 13318000 266360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02035e+03 1.22812e+04 2.20294e+01 6.67090e+01 -9.11737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48677e+04 -1.54156e+04 -1.26067e+05 3.16151e+04 -9.44516e+04 Temperature Pressure (bar) Constr. rmsd 3.02413e+02 -5.56470e+01 1.91643e-04 DD step 13318499 load imb.: force 19.4% Step Time Lambda 13318500 266370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25544e+03 1.23154e+04 4.35398e+01 4.85333e+01 -9.13458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54008e+04 -1.54341e+04 -1.26518e+05 3.15935e+04 -9.49243e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 4.54257e+00 2.10775e-04 DD step 13318999 load imb.: force 17.4% Step Time Lambda 13319000 266380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05856e+03 1.22283e+04 3.30550e+01 5.10504e+01 -9.08903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50470e+04 -1.51318e+04 -1.25698e+05 3.16127e+04 -9.40854e+04 Temperature Pressure (bar) Constr. rmsd 3.02391e+02 -3.06556e+01 1.88081e-04 DD step 13319499 load imb.: force 18.6% Step Time Lambda 13319500 266390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16050e+03 1.20619e+04 2.57358e+01 6.20228e+01 -9.09556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47865e+04 -1.51984e+04 -1.25630e+05 3.17272e+04 -9.39033e+04 Temperature Pressure (bar) Constr. rmsd 3.03486e+02 6.47092e+01 1.86928e-04 DD step 13319999 load imb.: force 16.6% Step Time Lambda 13320000 266400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01019e+03 1.22312e+04 3.36879e+01 6.78650e+01 -9.13650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53131e+04 -1.52070e+04 -1.26542e+05 3.11178e+04 -9.54243e+04 Temperature Pressure (bar) Constr. rmsd 2.97657e+02 -9.80467e+00 1.84610e-04 DD step 13320499 load imb.: force 18.2% Step Time Lambda 13320500 266410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13980e+03 1.20734e+04 3.15700e+01 7.03325e+01 -9.14487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44876e+04 -1.52348e+04 -1.25856e+05 3.11102e+04 -9.47458e+04 Temperature Pressure (bar) Constr. rmsd 2.97585e+02 -3.38189e+01 1.89310e-04 DD step 13320999 load imb.: force 18.2% Step Time Lambda 13321000 266420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04044e+03 1.23185e+04 3.67790e+01 4.74626e+01 -9.13064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49619e+04 -1.52076e+04 -1.26033e+05 3.16780e+04 -9.43547e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 -1.19534e+00 2.00076e-04 DD step 13321499 load imb.: force 23.4% Step Time Lambda 13321500 266430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13852e+03 1.21876e+04 3.70813e+01 5.93181e+01 -9.11768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50768e+04 -1.52986e+04 -1.26130e+05 3.09528e+04 -9.51769e+04 Temperature Pressure (bar) Constr. rmsd 2.96078e+02 -8.45374e+01 1.99838e-04 DD step 13321999 load imb.: force 21.6% Step Time Lambda 13322000 266440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06651e+03 1.20117e+04 2.63741e+01 7.16943e+01 -9.11716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48840e+04 -1.52270e+04 -1.26106e+05 3.11455e+04 -9.49608e+04 Temperature Pressure (bar) Constr. rmsd 2.97922e+02 -4.60428e+01 2.06671e-04 DD step 13322499 load imb.: force 19.0% Step Time Lambda 13322500 266450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09445e+03 1.24426e+04 1.88855e+01 5.81846e+01 -9.11564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56549e+04 -1.54902e+04 -1.26687e+05 3.14650e+04 -9.52224e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 2.33579e+01 2.01123e-04 DD step 13322999 load imb.: force 20.1% Step Time Lambda 13323000 266460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09736e+03 1.21276e+04 1.99104e+01 4.76113e+01 -9.05704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49084e+04 -1.52511e+04 -1.25437e+05 3.14673e+04 -9.39701e+04 Temperature Pressure (bar) Constr. rmsd 3.01000e+02 6.08300e+01 1.92183e-04 DD step 13323499 load imb.: force 21.2% Step Time Lambda 13323500 266470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96636e+03 1.21422e+04 1.51797e+01 5.15322e+01 -9.14479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47717e+04 -1.51919e+04 -1.26236e+05 3.11698e+04 -9.50664e+04 Temperature Pressure (bar) Constr. rmsd 2.98154e+02 7.54109e+01 1.90562e-04 DD step 13323999 load imb.: force 19.5% Step Time Lambda 13324000 266480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23832e+03 1.18797e+04 2.30880e+01 6.21829e+01 -9.11493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46535e+04 -1.51892e+04 -1.25789e+05 3.16800e+04 -9.41087e+04 Temperature Pressure (bar) Constr. rmsd 3.03034e+02 -1.95851e+00 1.98639e-04 DD step 13324499 load imb.: force 18.9% Step Time Lambda 13324500 266490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95534e+03 1.20237e+04 3.29650e+01 6.30517e+01 -9.13597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40528e+04 -1.50909e+04 -1.25428e+05 3.13938e+04 -9.40344e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 -6.25759e+01 1.98390e-04 DD step 13324999 load imb.: force 18.6% Step Time Lambda 13325000 266500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08687e+03 1.22816e+04 3.91713e+01 5.14869e+01 -9.15461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45755e+04 -1.53461e+04 -1.26009e+05 3.21141e+04 -9.38945e+04 Temperature Pressure (bar) Constr. rmsd 3.07187e+02 8.49270e+01 2.02126e-04 DD step 13325499 load imb.: force 21.2% Step Time Lambda 13325500 266510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15204e+03 1.21227e+04 2.69894e+01 8.28983e+01 -9.12186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49495e+04 -1.53337e+04 -1.26117e+05 3.13313e+04 -9.47858e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -8.30928e-01 1.95326e-04 DD step 13325999 load imb.: force 19.9% Step Time Lambda 13326000 266520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03264e+03 1.21744e+04 1.45232e+01 6.97307e+01 -9.13392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48216e+04 -1.52693e+04 -1.26139e+05 3.14148e+04 -9.47241e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 -2.98601e+01 1.95695e-04 DD step 13326499 load imb.: force 18.7% Step Time Lambda 13326500 266530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18605e+03 1.24188e+04 2.92366e+01 8.31572e+01 -9.09023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52508e+04 -1.53770e+04 -1.25813e+05 3.12141e+04 -9.45989e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 7.72985e-02 1.95313e-04 DD step 13326999 load imb.: force 18.4% Step Time Lambda 13327000 266540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26357e+03 1.21611e+04 2.24024e+01 5.08495e+01 -9.13033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50923e+04 -1.53332e+04 -1.26231e+05 3.15075e+04 -9.47233e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 8.66772e+01 2.01937e-04 DD step 13327499 load imb.: force 20.8% Step Time Lambda 13327500 266550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05339e+03 1.21636e+04 3.94185e+01 7.25038e+01 -9.15104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47466e+04 -1.52364e+04 -1.26165e+05 3.18069e+04 -9.43577e+04 Temperature Pressure (bar) Constr. rmsd 3.04248e+02 7.71154e+01 1.97082e-04 DD step 13327999 load imb.: force 19.3% Step Time Lambda 13328000 266560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11973e+03 1.21525e+04 2.21260e+01 7.60132e+01 -9.08792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45882e+04 -1.52769e+04 -1.25374e+05 3.15175e+04 -9.38565e+04 Temperature Pressure (bar) Constr. rmsd 3.01480e+02 1.68921e+01 2.11353e-04 DD step 13328499 load imb.: force 24.1% Step Time Lambda 13328500 266570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13729e+03 1.20954e+04 2.90694e+01 6.11079e+01 -9.10726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44711e+04 -1.52218e+04 -1.25443e+05 3.11064e+04 -9.43362e+04 Temperature Pressure (bar) Constr. rmsd 2.97548e+02 -7.89478e+01 1.83923e-04 DD step 13328999 load imb.: force 17.7% Step Time Lambda 13329000 266580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10964e+03 1.21270e+04 2.38398e+01 7.90406e+01 -9.10161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50522e+04 -1.54456e+04 -1.26174e+05 3.13517e+04 -9.48226e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 -1.06673e+02 1.96837e-04 DD step 13329499 load imb.: force 20.2% Step Time Lambda 13329500 266590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14793e+03 1.20685e+04 4.76041e+01 5.74492e+01 -9.09068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45178e+04 -1.52676e+04 -1.25371e+05 3.17338e+04 -9.36370e+04 Temperature Pressure (bar) Constr. rmsd 3.03549e+02 7.77832e+01 1.90541e-04 DD step 13329999 load imb.: force 20.7% Step Time Lambda 13330000 266600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07305e+03 1.22180e+04 2.27642e+01 5.03078e+01 -9.10310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51982e+04 -1.52803e+04 -1.26145e+05 3.11864e+04 -9.49590e+04 Temperature Pressure (bar) Constr. rmsd 2.98313e+02 -3.05107e+01 1.84670e-04 DD step 13330499 load imb.: force 20.0% Step Time Lambda 13330500 266610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13587e+03 1.20556e+04 2.76046e+01 5.45197e+01 -9.11168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47007e+04 -1.52405e+04 -1.25784e+05 3.14925e+04 -9.42918e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 -4.89657e+01 1.91434e-04 DD step 13330999 load imb.: force 17.1% Step Time Lambda 13331000 266620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93011e+03 1.21988e+04 4.08187e+01 4.84033e+01 -9.11635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40467e+04 -1.51493e+04 -1.25141e+05 3.15924e+04 -9.35489e+04 Temperature Pressure (bar) Constr. rmsd 3.02197e+02 -3.02636e+01 2.12783e-04 DD step 13331499 load imb.: force 19.1% Step Time Lambda 13331500 266630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13659e+03 1.24136e+04 1.75289e+01 5.29831e+01 -9.15088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51840e+04 -1.54492e+04 -1.26521e+05 3.15277e+04 -9.49935e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 2.08115e+01 1.93520e-04 DD step 13331999 load imb.: force 21.1% Step Time Lambda 13332000 266640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07017e+03 1.22697e+04 4.21750e+01 7.21424e+01 -9.12200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56182e+04 -1.54191e+04 -1.26803e+05 3.09349e+04 -9.58683e+04 Temperature Pressure (bar) Constr. rmsd 2.95907e+02 1.14662e+02 1.86859e-04 DD step 13332499 load imb.: force 18.7% Step Time Lambda 13332500 266650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12919e+03 1.23092e+04 1.83428e+01 7.70641e+01 -9.10951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51165e+04 -1.53850e+04 -1.26063e+05 3.12781e+04 -9.47846e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 -1.74713e+01 2.03413e-04 DD step 13332999 load imb.: force 20.4% Step Time Lambda 13333000 266660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06063e+03 1.21632e+04 3.29050e+01 5.55227e+01 -9.09900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47815e+04 -1.51438e+04 -1.25603e+05 3.13959e+04 -9.42073e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 8.64152e+01 2.15715e-04 DD step 13333499 load imb.: force 21.1% Step Time Lambda 13333500 266670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34385e+03 1.22800e+04 2.92390e+01 6.69802e+01 -9.12590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42704e+04 -1.53647e+04 -1.25174e+05 3.13424e+04 -9.38316e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 -1.49949e+01 1.97973e-04 DD step 13333999 load imb.: force 20.1% Step Time Lambda 13334000 266680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25829e+03 1.21325e+04 3.31648e+01 7.33215e+01 -9.15460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50814e+04 -1.53568e+04 -1.26487e+05 3.14798e+04 -9.50070e+04 Temperature Pressure (bar) Constr. rmsd 3.01120e+02 1.20235e+02 1.89754e-04 DD step 13334499 load imb.: force 19.2% Step Time Lambda 13334500 266690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07378e+03 1.23994e+04 3.88121e+01 4.87411e+01 -9.11672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53987e+04 -1.54159e+04 -1.26421e+05 3.13474e+04 -9.50736e+04 Temperature Pressure (bar) Constr. rmsd 2.99854e+02 -4.23585e+01 2.05995e-04 DD step 13334999 load imb.: force 20.3% Step Time Lambda 13335000 266700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88961e+03 1.21652e+04 3.14358e+01 5.95256e+01 -9.18918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45673e+04 -1.51219e+04 -1.26435e+05 3.09629e+04 -9.54723e+04 Temperature Pressure (bar) Constr. rmsd 2.96175e+02 1.54110e+01 1.93142e-04 DD step 13335499 load imb.: force 22.5% Step Time Lambda 13335500 266710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94929e+03 1.22644e+04 2.86176e+01 5.99763e+01 -9.07009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55726e+04 -1.52232e+04 -1.26194e+05 3.11242e+04 -9.50703e+04 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 -4.09776e+01 1.96807e-04 DD step 13335999 load imb.: force 19.8% Step Time Lambda 13336000 266720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09497e+03 1.22721e+04 3.29608e+01 5.26221e+01 -9.10554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54384e+04 -1.54050e+04 -1.26446e+05 3.10774e+04 -9.53689e+04 Temperature Pressure (bar) Constr. rmsd 2.97270e+02 8.89523e+01 1.94412e-04 DD step 13336499 load imb.: force 20.5% Step Time Lambda 13336500 266730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10721e+03 1.21734e+04 1.16707e+01 6.70042e+01 -9.10681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37167e+04 -1.52580e+04 -1.24684e+05 3.15882e+04 -9.30953e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 -1.45777e+02 1.94513e-04 DD step 13336999 load imb.: force 18.6% Step Time Lambda 13337000 266740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14915e+03 1.22431e+04 3.32663e+01 6.15928e+01 -9.14259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52375e+04 -1.53708e+04 -1.26547e+05 3.13526e+04 -9.51945e+04 Temperature Pressure (bar) Constr. rmsd 2.99903e+02 2.47097e+01 1.98281e-04 DD step 13337499 load imb.: force 19.2% Step Time Lambda 13337500 266750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04284e+03 1.23296e+04 4.92636e+01 7.00981e+01 -9.12200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53724e+04 -1.53487e+04 -1.26449e+05 3.13869e+04 -9.50624e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 1.09641e+02 1.97054e-04 DD step 13337999 load imb.: force 17.5% Step Time Lambda 13338000 266760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09896e+03 1.22550e+04 1.97131e+01 7.21574e+01 -9.12956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42880e+04 -1.53514e+04 -1.25489e+05 3.14753e+04 -9.40138e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 -6.07687e+01 2.09803e-04 DD step 13338499 load imb.: force 20.1% Step Time Lambda 13338500 266770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06409e+03 1.21708e+04 3.84656e+01 4.47053e+01 -9.14211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51059e+04 -1.52486e+04 -1.26458e+05 3.15765e+04 -9.48812e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 -5.60334e+01 2.02815e-04 DD step 13338999 load imb.: force 19.0% Step Time Lambda 13339000 266780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17125e+03 1.23546e+04 2.08348e+01 6.08324e+01 -9.16654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49119e+04 -1.52537e+04 -1.26223e+05 3.13851e+04 -9.48384e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 3.28580e+01 1.90644e-04 DD step 13339499 load imb.: force 18.9% Step Time Lambda 13339500 266790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14782e+03 1.22696e+04 3.17924e+01 4.85211e+01 -9.13066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51026e+04 -1.53096e+04 -1.26221e+05 3.18377e+04 -9.43834e+04 Temperature Pressure (bar) Constr. rmsd 3.04543e+02 -4.34910e+01 1.99542e-04 DD step 13339999 load imb.: force 17.0% Step Time Lambda 13340000 266800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19503e+03 1.23307e+04 2.17010e+01 7.23391e+01 -9.12096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44147e+04 -1.52990e+04 -1.25303e+05 3.10291e+04 -9.42744e+04 Temperature Pressure (bar) Constr. rmsd 2.96808e+02 5.02905e+01 1.89169e-04 DD step 13340499 load imb.: force 21.8% Step Time Lambda 13340500 266810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21499e+03 1.20737e+04 1.80786e+01 8.10473e+01 -9.16795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44687e+04 -1.53613e+04 -1.26122e+05 3.14532e+04 -9.46685e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 1.12100e+02 1.89957e-04 DD step 13340999 load imb.: force 18.2% Step Time Lambda 13341000 266820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04127e+03 1.22292e+04 2.52832e+01 7.13283e+01 -9.11538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.51649e+04 -1.25750e+05 3.18194e+04 -9.39310e+04 Temperature Pressure (bar) Constr. rmsd 3.04368e+02 -9.20266e+01 2.03137e-04 DD step 13341499 load imb.: force 17.4% Step Time Lambda 13341500 266830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01126e+03 1.24001e+04 1.20418e+01 6.02435e+01 -9.11682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46570e+04 -1.52658e+04 -1.25607e+05 3.11324e+04 -9.44749e+04 Temperature Pressure (bar) Constr. rmsd 2.97797e+02 -1.30563e+02 1.92135e-04 DD step 13341999 load imb.: force 18.5% Step Time Lambda 13342000 266840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91020e+03 1.22567e+04 3.08280e+01 5.04699e+01 -9.06900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44794e+04 -1.53245e+04 -1.25246e+05 3.14638e+04 -9.37818e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 -3.51334e+00 1.93650e-04 DD step 13342499 load imb.: force 19.2% Step Time Lambda 13342500 266850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29738e+03 1.23408e+04 2.20503e+01 7.88467e+01 -9.16743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50026e+04 -1.53202e+04 -1.26258e+05 3.13067e+04 -9.49513e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 8.63799e+01 2.01291e-04 DD step 13342999 load imb.: force 16.8% Step Time Lambda 13343000 266860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09872e+03 1.21261e+04 3.10959e+01 7.53447e+01 -9.11352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45816e+04 -1.52864e+04 -1.25672e+05 3.13559e+04 -9.43161e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 -1.55081e+02 1.95906e-04 DD step 13343499 load imb.: force 18.0% Step Time Lambda 13343500 266870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12627e+03 1.21934e+04 3.28118e+01 8.06726e+01 -9.15418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44805e+04 -1.53145e+04 -1.25904e+05 3.14908e+04 -9.44128e+04 Temperature Pressure (bar) Constr. rmsd 3.01225e+02 -6.69302e+01 2.00794e-04 DD step 13343999 load imb.: force 19.5% Step Time Lambda 13344000 266880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09241e+03 1.21289e+04 3.44918e+01 7.99306e+01 -9.15093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49637e+04 -1.52647e+04 -1.26402e+05 3.14345e+04 -9.49675e+04 Temperature Pressure (bar) Constr. rmsd 3.00687e+02 5.96809e+01 2.03987e-04 DD step 13344499 load imb.: force 20.0% Step Time Lambda 13344500 266890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24699e+03 1.23391e+04 2.49801e+01 4.84087e+01 -9.06296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46671e+04 -1.51880e+04 -1.24825e+05 3.13475e+04 -9.34777e+04 Temperature Pressure (bar) Constr. rmsd 2.99854e+02 -2.50665e+01 1.93356e-04 DD step 13344999 load imb.: force 16.9% Step Time Lambda 13345000 266900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10192e+03 1.23557e+04 2.63757e+01 6.28549e+01 -9.15680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50386e+04 -1.53165e+04 -1.26376e+05 3.13986e+04 -9.49776e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 1.47360e+01 1.99495e-04 DD step 13345499 load imb.: force 19.0% Step Time Lambda 13345500 266910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95570e+03 1.21187e+04 2.76202e+01 8.81992e+01 -9.15357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43023e+04 -1.51024e+04 -1.25750e+05 3.12406e+04 -9.45096e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 -8.79264e+01 1.96623e-04 DD step 13345999 load imb.: force 19.9% Step Time Lambda 13346000 266920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89772e+03 1.21004e+04 3.55230e+01 6.53815e+01 -9.09799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46978e+04 -1.52039e+04 -1.25783e+05 3.12408e+04 -9.45418e+04 Temperature Pressure (bar) Constr. rmsd 2.98834e+02 -7.58724e+01 1.84291e-04 DD step 13346499 load imb.: force 16.8% Step Time Lambda 13346500 266930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20876e+03 1.22404e+04 3.99587e+01 5.32194e+01 -9.13569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50724e+04 -1.52546e+04 -1.26142e+05 3.11743e+04 -9.49672e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 -1.55593e+00 2.04662e-04 DD step 13346999 load imb.: force 20.5% Step Time Lambda 13347000 266940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16314e+03 1.20028e+04 2.27083e+01 7.88900e+01 -9.12753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45881e+04 -1.52849e+04 -1.25881e+05 3.09547e+04 -9.49260e+04 Temperature Pressure (bar) Constr. rmsd 2.96096e+02 3.22814e+01 1.96933e-04 DD step 13347499 load imb.: force 17.6% Step Time Lambda 13347500 266950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07742e+03 1.23892e+04 4.08572e+01 6.95148e+01 -9.09920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56429e+04 -1.52897e+04 -1.26348e+05 3.13098e+04 -9.50378e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 1.44459e+02 1.89642e-04 DD step 13347999 load imb.: force 17.4% Step Time Lambda 13348000 266960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98278e+03 1.21914e+04 4.27150e+01 6.00037e+01 -9.17294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41889e+04 -1.51586e+04 -1.25800e+05 3.11683e+04 -9.46316e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 -4.37527e+01 1.99317e-04 DD step 13348499 load imb.: force 18.9% Step Time Lambda 13348500 266970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34857e+03 1.21189e+04 3.36671e+01 6.38877e+01 -9.07440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48102e+04 -1.53605e+04 -1.25350e+05 3.17451e+04 -9.36046e+04 Temperature Pressure (bar) Constr. rmsd 3.03657e+02 -2.67458e+01 1.95773e-04 DD step 13348999 load imb.: force 18.7% Step Time Lambda 13349000 266980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01914e+03 1.21400e+04 1.85017e+01 5.82549e+01 -9.11717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45970e+04 -1.51748e+04 -1.25708e+05 3.09772e+04 -9.47305e+04 Temperature Pressure (bar) Constr. rmsd 2.96312e+02 -8.10357e+00 1.94649e-04 DD step 13349499 load imb.: force 17.9% Step Time Lambda 13349500 266990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00464e+03 1.22826e+04 2.32111e+01 8.29942e+01 -9.14629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44025e+04 -1.51844e+04 -1.25656e+05 3.12956e+04 -9.43609e+04 Temperature Pressure (bar) Constr. rmsd 2.99357e+02 -2.91121e+01 1.93422e-04 DD step 13349999 load imb.: force 19.9% Step Time Lambda 13350000 267000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00730e+03 1.21724e+04 3.68279e+01 5.79880e+01 -9.11080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49145e+04 -1.51894e+04 -1.25937e+05 3.17809e+04 -9.41565e+04 Temperature Pressure (bar) Constr. rmsd 3.04000e+02 -1.78939e+00 2.01202e-04 DD step 13350499 load imb.: force 17.8% Step Time Lambda 13350500 267010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29547e+03 1.21081e+04 3.38172e+01 7.55720e+01 -9.13177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49292e+04 -1.53469e+04 -1.26081e+05 3.15314e+04 -9.45495e+04 Temperature Pressure (bar) Constr. rmsd 3.01613e+02 -1.90196e+01 2.00732e-04 DD step 13350999 load imb.: force 20.4% Step Time Lambda 13351000 267020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25207e+03 1.22806e+04 4.66316e+01 6.47638e+01 -9.13803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45887e+04 -1.52145e+04 -1.25539e+05 3.10995e+04 -9.44400e+04 Temperature Pressure (bar) Constr. rmsd 2.97482e+02 -6.27474e+01 1.94633e-04 DD step 13351499 load imb.: force 17.6% Step Time Lambda 13351500 267030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02393e+03 1.22433e+04 2.94862e+01 7.42779e+01 -9.10593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47436e+04 -1.53665e+04 -1.25798e+05 3.09337e+04 -9.48648e+04 Temperature Pressure (bar) Constr. rmsd 2.95896e+02 6.93449e+00 1.88028e-04 DD step 13351999 load imb.: force 18.4% Step Time Lambda 13352000 267040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28843e+03 1.24382e+04 3.14361e+01 6.29902e+01 -9.17957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51928e+04 -1.55552e+04 -1.26723e+05 3.13782e+04 -9.53446e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 -2.62985e+01 1.98418e-04 DD step 13352499 load imb.: force 21.3% Step Time Lambda 13352500 267050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05773e+03 1.22085e+04 1.90394e+01 6.47745e+01 -9.10485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53019e+04 -1.52906e+04 -1.26291e+05 3.14159e+04 -9.48750e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 -3.75361e+00 1.92223e-04 DD step 13352999 load imb.: force 22.4% Step Time Lambda 13353000 267060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21379e+03 1.23192e+04 2.70564e+01 5.87460e+01 -9.12974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48857e+04 -1.54415e+04 -1.26006e+05 3.18196e+04 -9.41863e+04 Temperature Pressure (bar) Constr. rmsd 3.04370e+02 -3.35542e+01 1.99984e-04 DD step 13353499 load imb.: force 19.9% Step Time Lambda 13353500 267070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06242e+03 1.21000e+04 3.53743e+01 5.17448e+01 -9.12087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47474e+04 -1.51975e+04 -1.25904e+05 3.10438e+04 -9.48603e+04 Temperature Pressure (bar) Constr. rmsd 2.96949e+02 -4.58842e+01 2.01807e-04 DD step 13353999 load imb.: force 19.4% Step Time Lambda 13354000 267080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07088e+03 1.23418e+04 3.61488e+01 6.33452e+01 -9.16109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53404e+04 -1.54147e+04 -1.26854e+05 3.13415e+04 -9.55123e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 6.57221e+01 2.05230e-04 DD step 13354499 load imb.: force 23.3% Step Time Lambda 13354500 267090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87545e+03 1.21883e+04 4.51933e+01 8.02292e+01 -9.06498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49080e+04 -1.52270e+04 -1.25596e+05 3.09274e+04 -9.46682e+04 Temperature Pressure (bar) Constr. rmsd 2.95836e+02 8.55789e+01 1.83802e-04 DD step 13354999 load imb.: force 17.4% Step Time Lambda 13355000 267100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02599e+03 1.22057e+04 3.86941e+01 6.48749e+01 -9.12556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44693e+04 -1.52891e+04 -1.25679e+05 3.13094e+04 -9.43694e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 -7.66961e+01 1.91070e-04 DD step 13355499 load imb.: force 17.6% Step Time Lambda 13355500 267110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06645e+03 1.25069e+04 1.33880e+01 4.81277e+01 -9.14706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48660e+04 -1.53391e+04 -1.26041e+05 3.12912e+04 -9.47497e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 2.71441e+01 2.05813e-04 DD step 13355999 load imb.: force 20.3% Step Time Lambda 13356000 267120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22530e+03 1.21846e+04 3.72093e+01 5.13422e+01 -9.18543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52790e+04 -1.53888e+04 -1.27024e+05 3.11757e+04 -9.58479e+04 Temperature Pressure (bar) Constr. rmsd 2.98211e+02 1.13818e+02 1.98559e-04 DD step 13356499 load imb.: force 17.6% Step Time Lambda 13356500 267130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11649e+03 1.20111e+04 2.63892e+01 5.28650e+01 -9.13404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44746e+04 -1.52228e+04 -1.25831e+05 3.15343e+04 -9.42967e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 -1.69094e+01 2.05081e-04 DD step 13356999 load imb.: force 18.2% Step Time Lambda 13357000 267140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15510e+03 1.23131e+04 2.19805e+01 5.25626e+01 -9.11950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46193e+04 -1.53890e+04 -1.25661e+05 3.14593e+04 -9.42012e+04 Temperature Pressure (bar) Constr. rmsd 3.00924e+02 -3.39798e+01 2.09702e-04 DD step 13357499 load imb.: force 18.6% Step Time Lambda 13357500 267150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12848e+03 1.20590e+04 2.55346e+01 5.70011e+01 -9.17724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41818e+04 -1.52188e+04 -1.25903e+05 3.15311e+04 -9.43718e+04 Temperature Pressure (bar) Constr. rmsd 3.01611e+02 -1.97377e+01 1.92897e-04 DD step 13357999 load imb.: force 16.2% Step Time Lambda 13358000 267160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92179e+03 1.25004e+04 2.08572e+01 7.80540e+01 -9.10967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53543e+04 -1.53487e+04 -1.26279e+05 3.13339e+04 -9.49446e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 6.86070e+00 1.91654e-04 DD step 13358499 load imb.: force 17.4% Step Time Lambda 13358500 267170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05437e+03 1.24134e+04 2.53720e+01 7.22091e+01 -9.14243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53750e+04 -1.52428e+04 -1.26477e+05 3.12601e+04 -9.52166e+04 Temperature Pressure (bar) Constr. rmsd 2.99018e+02 2.26647e+01 1.99904e-04 DD step 13358999 load imb.: force 19.7% Step Time Lambda 13359000 267180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99085e+03 1.23431e+04 3.39607e+01 6.68819e+01 -9.09064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53534e+04 -1.52870e+04 -1.26112e+05 3.12594e+04 -9.48526e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 -6.92029e+00 1.99867e-04 DD step 13359499 load imb.: force 18.1% Step Time Lambda 13359500 267190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04841e+03 1.23649e+04 3.88197e+01 5.09627e+01 -9.14475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45998e+04 -1.53424e+04 -1.25887e+05 3.15654e+04 -9.43212e+04 Temperature Pressure (bar) Constr. rmsd 3.01938e+02 2.81175e+01 1.94534e-04 DD step 13359999 load imb.: force 20.7% Step Time Lambda 13360000 267200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08046e+03 1.23392e+04 3.11188e+01 6.95217e+01 -9.13275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45291e+04 -1.52857e+04 -1.25622e+05 3.11968e+04 -9.44254e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 -5.25069e+01 1.94445e-04 DD step 13360499 load imb.: force 16.5% Step Time Lambda 13360500 267210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11117e+03 1.24416e+04 2.57737e+01 5.74012e+01 -9.13694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55353e+04 -1.52945e+04 -1.26563e+05 3.14065e+04 -9.51568e+04 Temperature Pressure (bar) Constr. rmsd 3.00418e+02 -5.04008e+01 1.90435e-04 DD step 13360999 load imb.: force 19.8% Step Time Lambda 13361000 267220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00243e+03 1.22543e+04 2.29936e+01 5.74075e+01 -9.10547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44728e+04 -1.51673e+04 -1.25358e+05 3.13144e+04 -9.40433e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 5.46718e+01 1.89619e-04 DD step 13361499 load imb.: force 19.2% Step Time Lambda 13361500 267230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14955e+03 1.22234e+04 3.11115e+01 6.14404e+01 -9.20000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41629e+04 -1.51518e+04 -1.25849e+05 3.09813e+04 -9.48678e+04 Temperature Pressure (bar) Constr. rmsd 2.96352e+02 -1.05489e+02 1.88399e-04 DD step 13361999 load imb.: force 20.9% Step Time Lambda 13362000 267240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15493e+03 1.23912e+04 4.30046e+01 7.19226e+01 -9.11415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52647e+04 -1.52975e+04 -1.26043e+05 3.15319e+04 -9.45107e+04 Temperature Pressure (bar) Constr. rmsd 3.01618e+02 2.09841e+01 1.88774e-04 DD step 13362499 load imb.: force 20.0% Step Time Lambda 13362500 267250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13421e+03 1.22574e+04 4.56854e+01 6.07448e+01 -9.10020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52643e+04 -1.52120e+04 -1.25980e+05 3.16500e+04 -9.43303e+04 Temperature Pressure (bar) Constr. rmsd 3.02748e+02 9.83579e+01 1.97080e-04 DD step 13362999 load imb.: force 19.7% Step Time Lambda 13363000 267260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09951e+03 1.22632e+04 2.66022e+01 8.41588e+01 -9.09830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43901e+04 -1.52322e+04 -1.25132e+05 3.14173e+04 -9.37146e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 8.90022e+01 1.95020e-04 DD step 13363499 load imb.: force 22.3% Step Time Lambda 13363500 267270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95602e+03 1.22443e+04 4.67140e+01 6.11282e+01 -9.08725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51140e+04 -1.53241e+04 -1.26002e+05 3.13410e+04 -9.46614e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 6.88173e+00 1.95157e-04 DD step 13363999 load imb.: force 19.9% Step Time Lambda 13364000 267280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13830e+03 1.21045e+04 2.10886e+01 7.11066e+01 -9.12557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44121e+04 -1.52570e+04 -1.25590e+05 3.10712e+04 -9.45187e+04 Temperature Pressure (bar) Constr. rmsd 2.97211e+02 -5.53569e+01 1.98242e-04 DD step 13364499 load imb.: force 17.8% Step Time Lambda 13364500 267290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94671e+03 1.21945e+04 2.31723e+01 6.03953e+01 -9.12974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44825e+04 -1.52875e+04 -1.25843e+05 3.16627e+04 -9.41799e+04 Temperature Pressure (bar) Constr. rmsd 3.02869e+02 -8.56951e+01 2.08520e-04 DD step 13364999 load imb.: force 18.8% Step Time Lambda 13365000 267300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05676e+03 1.24166e+04 3.37250e+01 6.00623e+01 -9.11549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50070e+04 -1.53288e+04 -1.25924e+05 3.13477e+04 -9.45760e+04 Temperature Pressure (bar) Constr. rmsd 2.99856e+02 -9.40399e+01 1.93742e-04 DD step 13365499 load imb.: force 19.5% Step Time Lambda 13365500 267310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09066e+03 1.22924e+04 5.04922e+01 6.30170e+01 -9.11478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54226e+04 -1.53872e+04 -1.26461e+05 3.14514e+04 -9.50097e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 2.28342e+01 1.99712e-04 DD step 13365999 load imb.: force 18.1% Step Time Lambda 13366000 267320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17731e+03 1.22410e+04 3.67033e+01 6.18547e+01 -9.11840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49780e+04 -1.54194e+04 -1.26064e+05 3.12024e+04 -9.48621e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 9.13918e+00 1.87839e-04 DD step 13366499 load imb.: force 18.9% Step Time Lambda 13366500 267330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04886e+03 1.23621e+04 5.35021e+01 4.44038e+01 -9.06321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47813e+04 -1.53861e+04 -1.25291e+05 3.10394e+04 -9.42512e+04 Temperature Pressure (bar) Constr. rmsd 2.96907e+02 -1.62796e+01 1.89479e-04 DD step 13366999 load imb.: force 22.2% Step Time Lambda 13367000 267340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20136e+03 1.23183e+04 2.87799e+01 4.52554e+01 -9.11356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52870e+04 -1.52621e+04 -1.26091e+05 3.12449e+04 -9.48461e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 5.34333e+01 1.97378e-04 DD step 13367499 load imb.: force 16.8% Step Time Lambda 13367500 267350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92530e+03 1.20975e+04 3.22568e+01 7.21311e+01 -9.09685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46062e+04 -1.52531e+04 -1.25701e+05 3.09984e+04 -9.47022e+04 Temperature Pressure (bar) Constr. rmsd 2.96515e+02 1.93226e+01 2.00336e-04 DD step 13367999 load imb.: force 20.5% Step Time Lambda 13368000 267360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04493e+03 1.21708e+04 2.47989e+01 4.16338e+01 -9.11935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45411e+04 -1.51883e+04 -1.25641e+05 3.14170e+04 -9.42236e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 -1.19521e+02 1.99726e-04 DD step 13368499 load imb.: force 19.0% Step Time Lambda 13368500 267370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19171e+03 1.22155e+04 2.24771e+01 6.72031e+01 -9.07196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46087e+04 -1.52812e+04 -1.25113e+05 3.11808e+04 -9.39318e+04 Temperature Pressure (bar) Constr. rmsd 2.98260e+02 -1.20414e+02 1.88501e-04 DD step 13368999 load imb.: force 18.6% Step Time Lambda 13369000 267380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19199e+03 1.23019e+04 4.59584e+01 7.36740e+01 -9.14343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45318e+04 -1.53719e+04 -1.25725e+05 3.14636e+04 -9.42610e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 1.20040e+01 1.97811e-04 DD step 13369499 load imb.: force 19.3% Step Time Lambda 13369500 267390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26067e+03 1.22823e+04 3.50708e+01 5.18699e+01 -9.13945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42321e+04 -1.53285e+04 -1.25325e+05 3.15338e+04 -9.37912e+04 Temperature Pressure (bar) Constr. rmsd 3.01636e+02 9.49613e+01 2.02637e-04 DD step 13369999 load imb.: force 17.9% Step Time Lambda 13370000 267400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33672e+03 1.23105e+04 3.03088e+01 6.48155e+01 -9.15797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46133e+04 -1.54557e+04 -1.25906e+05 3.15799e+04 -9.43264e+04 Temperature Pressure (bar) Constr. rmsd 3.02077e+02 -1.17499e+01 2.17464e-04 DD step 13370499 load imb.: force 17.8% Step Time Lambda 13370500 267410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27205e+03 1.23460e+04 3.26117e+01 6.03244e+01 -9.13750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46104e+04 -1.54148e+04 -1.25689e+05 3.12205e+04 -9.44686e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 5.59437e+00 2.03206e-04 DD step 13370999 load imb.: force 25.7% Step Time Lambda 13371000 267420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24257e+03 1.21974e+04 3.16852e+01 5.94083e+01 -9.11436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54170e+04 -1.53876e+04 -1.26417e+05 3.13314e+04 -9.50859e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 4.30021e+01 1.90284e-04 DD step 13371499 load imb.: force 19.4% Step Time Lambda 13371500 267430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18120e+03 1.21572e+04 3.17940e+01 7.99788e+01 -9.14511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46274e+04 -1.52540e+04 -1.25882e+05 3.13817e+04 -9.45006e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 -4.82436e+01 1.93579e-04 DD step 13371999 load imb.: force 19.5% Step Time Lambda 13372000 267440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04745e+03 1.19223e+04 2.23708e+01 8.99675e+01 -9.15114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40961e+04 -1.52055e+04 -1.25731e+05 3.13897e+04 -9.43412e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 9.08310e+01 2.01104e-04 DD step 13372499 load imb.: force 20.5% Step Time Lambda 13372500 267450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12773e+03 1.25318e+04 3.63083e+01 6.82197e+01 -9.08980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54223e+04 -1.53190e+04 -1.25875e+05 3.13646e+04 -9.45105e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 -9.81590e+00 1.96338e-04 DD step 13372999 load imb.: force 18.7% Step Time Lambda 13373000 267460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07059e+03 1.19303e+04 3.29644e+01 5.86493e+01 -9.16529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43949e+04 -1.50916e+04 -1.26047e+05 3.10650e+04 -9.49818e+04 Temperature Pressure (bar) Constr. rmsd 2.97152e+02 6.55312e+01 1.99062e-04 DD step 13373499 load imb.: force 19.7% Step Time Lambda 13373500 267470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13786e+03 1.23967e+04 3.76322e+01 6.05909e+01 -9.12277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51094e+04 -1.53705e+04 -1.26075e+05 3.20599e+04 -9.40149e+04 Temperature Pressure (bar) Constr. rmsd 3.06669e+02 8.85683e+01 2.11296e-04 DD step 13373999 load imb.: force 19.3% Step Time Lambda 13374000 267480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20983e+03 1.20717e+04 2.05621e+01 5.78299e+01 -9.14082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47771e+04 -1.52776e+04 -1.26103e+05 3.12464e+04 -9.48565e+04 Temperature Pressure (bar) Constr. rmsd 2.98887e+02 1.14730e+01 1.96833e-04 DD step 13374499 load imb.: force 19.6% Step Time Lambda 13374500 267490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99115e+03 1.22858e+04 1.58953e+01 6.85167e+01 -9.08486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52375e+04 -1.50981e+04 -1.25823e+05 3.11595e+04 -9.46633e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 6.14675e+01 1.90146e-04 DD step 13374999 load imb.: force 20.0% Step Time Lambda 13375000 267500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12313e+03 1.23290e+04 4.19490e+01 4.60479e+01 -9.17387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51294e+04 -1.53526e+04 -1.26681e+05 3.15770e+04 -9.51036e+04 Temperature Pressure (bar) Constr. rmsd 3.02049e+02 9.94199e+01 1.95524e-04 DD step 13375499 load imb.: force 19.9% Step Time Lambda 13375500 267510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22226e+03 1.24588e+04 2.68171e+01 5.43500e+01 -9.13952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56482e+04 -1.54357e+04 -1.26717e+05 3.14795e+04 -9.52375e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 9.65432e+01 1.90554e-04 DD step 13375999 load imb.: force 18.7% Step Time Lambda 13376000 267520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14460e+03 1.22643e+04 2.70503e+01 6.64070e+01 -9.13126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53719e+04 -1.52973e+04 -1.26479e+05 3.11914e+04 -9.52880e+04 Temperature Pressure (bar) Constr. rmsd 2.98361e+02 1.05189e+02 1.93532e-04 DD step 13376499 load imb.: force 20.6% Step Time Lambda 13376500 267530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17783e+03 1.23373e+04 4.42045e+01 7.01562e+01 -9.14153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43498e+04 -1.53263e+04 -1.25462e+05 3.15148e+04 -9.39471e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 -6.45336e+01 1.99969e-04 DD step 13376999 load imb.: force 19.2% Step Time Lambda 13377000 267540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06873e+03 1.21479e+04 2.48103e+01 4.62108e+01 -9.12633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50608e+04 -1.52321e+04 -1.26268e+05 3.14718e+04 -9.47967e+04 Temperature Pressure (bar) Constr. rmsd 3.01043e+02 -4.26731e+01 1.94185e-04 DD step 13377499 load imb.: force 18.0% Step Time Lambda 13377500 267550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02865e+03 1.21257e+04 5.52106e+01 4.91377e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49565e+04 -1.51505e+04 -1.25862e+05 3.12664e+04 -9.45959e+04 Temperature Pressure (bar) Constr. rmsd 2.99078e+02 1.06757e+01 1.88221e-04 DD step 13377999 load imb.: force 22.8% Step Time Lambda 13378000 267560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97125e+03 1.18870e+04 3.04896e+01 4.38986e+01 -9.14764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49559e+04 -1.51650e+04 -1.26665e+05 3.15957e+04 -9.50689e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 2.20388e+01 1.90152e-04 DD step 13378499 load imb.: force 17.0% Step Time Lambda 13378500 267570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20565e+03 1.21517e+04 3.22833e+01 7.45096e+01 -9.10940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46142e+04 -1.52522e+04 -1.25496e+05 3.11594e+04 -9.43369e+04 Temperature Pressure (bar) Constr. rmsd 2.98055e+02 -2.93590e+01 1.98944e-04 DD step 13378999 load imb.: force 20.5% Step Time Lambda 13379000 267580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22557e+03 1.22101e+04 3.12383e+01 4.67390e+01 -9.15159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46965e+04 -1.53726e+04 -1.26071e+05 3.18902e+04 -9.41811e+04 Temperature Pressure (bar) Constr. rmsd 3.05046e+02 4.03685e+01 2.01884e-04 DD step 13379499 load imb.: force 17.3% Step Time Lambda 13379500 267590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15063e+03 1.21976e+04 1.53846e+01 5.29537e+01 -9.12927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53042e+04 -1.53048e+04 -1.26485e+05 3.16018e+04 -9.48832e+04 Temperature Pressure (bar) Constr. rmsd 3.02287e+02 -7.31265e+01 2.01618e-04 DD step 13379999 load imb.: force 18.8% Step Time Lambda 13380000 267600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31554e+03 1.22370e+04 2.52982e+01 4.08193e+01 -9.16533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43770e+04 -1.52946e+04 -1.25706e+05 3.16938e+04 -9.40124e+04 Temperature Pressure (bar) Constr. rmsd 3.03167e+02 1.70271e+01 2.00359e-04 DD step 13380499 load imb.: force 17.6% Step Time Lambda 13380500 267610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89609e+03 1.22068e+04 3.13326e+01 5.78824e+01 -9.11473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48229e+04 -1.51996e+04 -1.25978e+05 3.14771e+04 -9.45005e+04 Temperature Pressure (bar) Constr. rmsd 3.01093e+02 1.88029e+01 1.90954e-04 DD step 13380999 load imb.: force 20.3% Step Time Lambda 13381000 267620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00495e+03 1.20987e+04 2.04608e+01 4.98754e+01 -9.13109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49796e+04 -1.52109e+04 -1.26327e+05 3.14213e+04 -9.49060e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 -5.31571e+01 1.88617e-04 DD step 13381499 load imb.: force 19.3% Step Time Lambda 13381500 267630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93522e+03 1.22428e+04 2.48754e+01 5.02981e+01 -9.16144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41403e+04 -1.52267e+04 -1.25728e+05 3.14042e+04 -9.43241e+04 Temperature Pressure (bar) Constr. rmsd 3.00396e+02 2.37841e+01 2.00635e-04 DD step 13381999 load imb.: force 18.6% Step Time Lambda 13382000 267640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06611e+03 1.23460e+04 2.32021e+01 3.66074e+01 -9.14308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48182e+04 -1.53581e+04 -1.26135e+05 3.15516e+04 -9.45835e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 -8.20680e+01 1.88910e-04 DD step 13382499 load imb.: force 23.2% Step Time Lambda 13382500 267650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11356e+03 1.22482e+04 4.52143e+01 6.55532e+01 -9.12383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49934e+04 -1.53268e+04 -1.26086e+05 3.16016e+04 -9.44845e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 7.89656e+01 2.02859e-04 DD step 13382999 load imb.: force 18.1% Step Time Lambda 13383000 267660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09780e+03 1.24036e+04 2.54219e+01 7.17807e+01 -9.12445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49181e+04 -1.52372e+04 -1.25801e+05 3.21755e+04 -9.36256e+04 Temperature Pressure (bar) Constr. rmsd 3.07775e+02 -9.90364e+01 1.99731e-04 DD step 13383499 load imb.: force 20.1% Step Time Lambda 13383500 267670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17639e+03 1.20197e+04 2.72366e+01 4.36157e+01 -9.16954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44280e+04 -1.51241e+04 -1.25981e+05 3.14070e+04 -9.45736e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 -5.87348e+01 2.08041e-04 DD step 13383999 load imb.: force 19.7% Step Time Lambda 13384000 267680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13974e+03 1.20191e+04 3.70088e+01 5.45317e+01 -9.13468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46645e+04 -1.51636e+04 -1.25924e+05 3.16372e+04 -9.42873e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 1.14695e+01 2.03016e-04 DD step 13384499 load imb.: force 17.7% Step Time Lambda 13384500 267690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17969e+03 1.21412e+04 5.45396e+01 5.05386e+01 -9.14060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44321e+04 -1.53065e+04 -1.25719e+05 3.12238e+04 -9.44949e+04 Temperature Pressure (bar) Constr. rmsd 2.98671e+02 -1.09554e+01 2.04446e-04 DD step 13384999 load imb.: force 17.1% Step Time Lambda 13385000 267700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16901e+03 1.23818e+04 4.76843e+01 7.50550e+01 -9.12474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58417e+04 -1.54991e+04 -1.26915e+05 3.09339e+04 -9.59807e+04 Temperature Pressure (bar) Constr. rmsd 2.95898e+02 -4.39356e+01 1.93957e-04 DD step 13385499 load imb.: force 23.4% Step Time Lambda 13385500 267710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18779e+03 1.21946e+04 3.54726e+01 6.13476e+01 -9.05915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48104e+04 -1.53004e+04 -1.25223e+05 3.13200e+04 -9.39031e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 5.84142e+01 2.06664e-04 DD step 13385999 load imb.: force 20.5% Step Time Lambda 13386000 267720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84190e+03 1.21238e+04 4.25902e+01 5.98582e+01 -9.06924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49505e+04 -1.51279e+04 -1.25703e+05 3.13478e+04 -9.43549e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 1.59186e+02 1.93607e-04 DD step 13386499 load imb.: force 19.3% Step Time Lambda 13386500 267730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03130e+03 1.20189e+04 3.33088e+01 7.68642e+01 -9.13530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47550e+04 -1.50953e+04 -1.26043e+05 3.16449e+04 -9.43979e+04 Temperature Pressure (bar) Constr. rmsd 3.02699e+02 3.67608e+01 1.94107e-04 DD step 13386999 load imb.: force 20.7% Step Time Lambda 13387000 267740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05323e+03 1.22554e+04 4.58680e+01 3.77063e+01 -9.09008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58730e+04 -1.53298e+04 -1.26711e+05 3.14178e+04 -9.52936e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 3.27834e+01 1.94104e-04 DD step 13387499 load imb.: force 19.8% Step Time Lambda 13387500 267750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02120e+03 1.22787e+04 3.87953e+01 6.22137e+01 -9.10255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50134e+04 -1.52961e+04 -1.25934e+05 3.13142e+04 -9.46199e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 -3.01110e+01 1.93110e-04 DD step 13387999 load imb.: force 17.4% Step Time Lambda 13388000 267760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87427e+03 1.21254e+04 3.62099e+01 6.08240e+01 -9.05473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48707e+04 -1.52304e+04 -1.25552e+05 3.12130e+04 -9.43386e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 -6.73332e+01 1.95958e-04 DD step 13388499 load imb.: force 17.3% Step Time Lambda 13388500 267770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79167e+03 1.22006e+04 2.16760e+01 4.81720e+01 -9.12792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49041e+04 -1.51949e+04 -1.26316e+05 3.15665e+04 -9.47495e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 8.08129e+01 1.95227e-04 DD step 13388999 load imb.: force 17.8% Step Time Lambda 13389000 267780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09238e+03 1.20860e+04 4.15234e+01 3.72901e+01 -9.13151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50258e+04 -1.52261e+04 -1.26310e+05 3.17624e+04 -9.45474e+04 Temperature Pressure (bar) Constr. rmsd 3.03823e+02 1.13590e+01 2.00738e-04 DD step 13389499 load imb.: force 19.8% Step Time Lambda 13389500 267790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86919e+03 1.19880e+04 3.01188e+01 7.61308e+01 -9.17035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45672e+04 -1.49836e+04 -1.26291e+05 3.12174e+04 -9.50735e+04 Temperature Pressure (bar) Constr. rmsd 2.98610e+02 2.60681e+01 1.91448e-04 DD step 13389999 load imb.: force 17.1% Step Time Lambda 13390000 267800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97641e+03 1.20812e+04 5.35362e+01 6.34784e+01 -9.17916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44497e+04 -1.52325e+04 -1.26299e+05 3.08895e+04 -9.54096e+04 Temperature Pressure (bar) Constr. rmsd 2.95473e+02 -1.67100e+02 1.84652e-04 DD step 13390499 load imb.: force 17.5% Step Time Lambda 13390500 267810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86229e+03 1.22145e+04 4.60456e+01 3.51455e+01 -9.14016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52861e+04 -1.51466e+04 -1.26676e+05 3.14360e+04 -9.52402e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 -1.01350e+02 1.94515e-04 DD step 13390999 load imb.: force 19.8% Step Time Lambda 13391000 267820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93378e+03 1.20055e+04 2.82421e+01 6.02237e+01 -9.07548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45064e+04 -1.51743e+04 -1.25408e+05 3.08120e+04 -9.45957e+04 Temperature Pressure (bar) Constr. rmsd 2.94732e+02 -4.19181e+01 1.95526e-04 DD step 13391499 load imb.: force 18.1% Step Time Lambda 13391500 267830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07749e+03 1.22071e+04 1.89874e+01 7.17106e+01 -9.13090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49344e+04 -1.52901e+04 -1.26158e+05 3.10306e+04 -9.51276e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 2.14241e+01 1.99920e-04 DD step 13391999 load imb.: force 17.3% Step Time Lambda 13392000 267840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91761e+03 1.20891e+04 5.19839e+01 7.49563e+01 -9.10045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53524e+04 -1.52358e+04 -1.26459e+05 3.12246e+04 -9.52345e+04 Temperature Pressure (bar) Constr. rmsd 2.98679e+02 -1.02922e+01 1.87464e-04 DD step 13392499 load imb.: force 18.0% Step Time Lambda 13392500 267850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98863e+03 1.24577e+04 3.20466e+01 7.63399e+01 -9.06460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51010e+04 -1.53350e+04 -1.25527e+05 3.14540e+04 -9.40732e+04 Temperature Pressure (bar) Constr. rmsd 3.00873e+02 2.15225e+01 1.94308e-04 DD step 13392999 load imb.: force 19.9% Step Time Lambda 13393000 267860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12256e+03 1.22698e+04 3.25296e+01 6.41380e+01 -9.11386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54502e+04 -1.52921e+04 -1.26392e+05 3.14129e+04 -9.49790e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 -3.73163e+01 1.84851e-04 DD step 13393499 load imb.: force 19.9% Step Time Lambda 13393500 267870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03190e+03 1.21165e+04 2.40086e+01 6.70255e+01 -9.11588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53564e+04 -1.52660e+04 -1.26542e+05 3.14409e+04 -9.51009e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 5.23639e+01 1.99130e-04 DD step 13393999 load imb.: force 21.8% Step Time Lambda 13394000 267880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95452e+03 1.18879e+04 2.41040e+01 5.79852e+01 -9.13281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38446e+04 -1.50085e+04 -1.25257e+05 3.11972e+04 -9.40596e+04 Temperature Pressure (bar) Constr. rmsd 2.98416e+02 5.21031e+01 1.90067e-04 DD step 13394499 load imb.: force 22.0% Step Time Lambda 13394500 267890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04912e+03 1.22915e+04 2.04720e+01 5.86631e+01 -9.10702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52586e+04 -1.52335e+04 -1.26142e+05 3.14407e+04 -9.47017e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 -5.08019e+01 1.99938e-04 DD step 13394999 load imb.: force 18.4% Step Time Lambda 13395000 267900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14607e+03 1.22895e+04 5.02639e+01 4.82379e+01 -9.14006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45258e+04 -1.53191e+04 -1.25711e+05 3.14008e+04 -9.43106e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 -9.81389e+00 1.93342e-04 DD step 13395499 load imb.: force 18.3% Step Time Lambda 13395500 267910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98762e+03 1.22621e+04 2.70799e+01 6.17850e+01 -9.13472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39556e+04 -1.51864e+04 -1.25151e+05 3.12643e+04 -9.38863e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 -8.18870e+01 2.03126e-04 DD step 13395999 load imb.: force 17.7% Step Time Lambda 13396000 267920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11369e+03 1.21509e+04 2.93570e+01 8.55063e+01 -9.13181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50406e+04 -1.53633e+04 -1.26343e+05 3.17285e+04 -9.46141e+04 Temperature Pressure (bar) Constr. rmsd 3.03499e+02 -3.55278e+01 1.99442e-04 DD step 13396499 load imb.: force 18.6% Step Time Lambda 13396500 267930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06193e+03 1.23306e+04 3.89515e+01 6.92896e+01 -9.06151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48211e+04 -1.53010e+04 -1.25236e+05 3.19389e+04 -9.32976e+04 Temperature Pressure (bar) Constr. rmsd 3.05511e+02 -5.20138e+01 2.02633e-04 DD step 13396999 load imb.: force 19.4% Step Time Lambda 13397000 267940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16540e+03 1.20193e+04 4.04156e+01 4.58278e+01 -9.12146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44100e+04 -1.52342e+04 -1.25588e+05 3.18870e+04 -9.37008e+04 Temperature Pressure (bar) Constr. rmsd 3.05015e+02 -3.96682e+01 2.04532e-04 DD step 13397499 load imb.: force 21.4% Step Time Lambda 13397500 267950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11249e+03 1.22718e+04 3.59165e+01 6.48293e+01 -9.18300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46958e+04 -1.52556e+04 -1.26296e+05 3.14687e+04 -9.48278e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 -2.52519e+01 2.01191e-04 DD step 13397999 load imb.: force 17.8% Step Time Lambda 13398000 267960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99181e+03 1.23242e+04 3.77738e+01 5.74974e+01 -9.12408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51291e+04 -1.53029e+04 -1.26261e+05 3.12926e+04 -9.49689e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 -6.27327e+01 1.94300e-04 DD step 13398499 load imb.: force 18.8% Step Time Lambda 13398500 267970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02034e+03 1.23223e+04 2.29017e+01 6.47098e+01 -9.15689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47914e+04 -1.52240e+04 -1.26154e+05 3.13086e+04 -9.48454e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 -7.94657e+01 2.03259e-04 DD step 13398999 load imb.: force 20.8% Step Time Lambda 13399000 267980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18076e+03 1.23041e+04 3.00695e+01 9.55255e+01 -9.09770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51265e+04 -1.54853e+04 -1.25978e+05 3.09138e+04 -9.50645e+04 Temperature Pressure (bar) Constr. rmsd 2.95705e+02 1.12531e+02 1.91438e-04 DD step 13399499 load imb.: force 18.9% Step Time Lambda 13399500 267990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00104e+03 1.22371e+04 3.00038e+01 5.52526e+01 -9.12506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46577e+04 -1.51514e+04 -1.25736e+05 3.14823e+04 -9.42540e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 -2.13125e+01 1.90315e-04 DD step 13399999 load imb.: force 20.4% Step Time Lambda 13400000 268000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96588e+03 1.22133e+04 4.73260e+01 6.95715e+01 -9.06641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46270e+04 -1.52195e+04 -1.25215e+05 3.07131e+04 -9.45014e+04 Temperature Pressure (bar) Constr. rmsd 2.93786e+02 1.03807e+01 1.94261e-04 DD step 13400499 load imb.: force 20.5% Step Time Lambda 13400500 268010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07719e+03 1.20772e+04 2.97632e+01 6.38994e+01 -9.09854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37828e+04 -1.50190e+04 -1.24539e+05 3.14462e+04 -9.30929e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 -2.72114e+01 1.89034e-04 DD step 13400999 load imb.: force 24.4% Step Time Lambda 13401000 268020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02251e+03 1.21700e+04 2.68905e+01 4.73614e+01 -9.12144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47416e+04 -1.50588e+04 -1.25748e+05 3.12766e+04 -9.44714e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -4.55542e+01 1.94030e-04 DD step 13401499 load imb.: force 18.6% Step Time Lambda 13401500 268030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99408e+03 1.21288e+04 2.38413e+01 6.22301e+01 -9.10776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52407e+04 -1.52089e+04 -1.26318e+05 3.09971e+04 -9.53211e+04 Temperature Pressure (bar) Constr. rmsd 2.96502e+02 8.53239e+01 2.00522e-04 DD step 13401999 load imb.: force 17.3% Step Time Lambda 13402000 268040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98031e+03 1.21432e+04 3.43529e+01 8.80012e+01 -9.16648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45273e+04 -1.51609e+04 -1.26107e+05 3.18509e+04 -9.42562e+04 Temperature Pressure (bar) Constr. rmsd 3.04670e+02 3.26700e+01 2.00274e-04 DD step 13402499 load imb.: force 20.1% Step Time Lambda 13402500 268050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04680e+03 1.21484e+04 3.82954e+01 5.77263e+01 -9.11863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42571e+04 -1.51920e+04 -1.25344e+05 3.14081e+04 -9.39361e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 -4.18558e+00 1.94691e-04 DD step 13402999 load imb.: force 18.0% Step Time Lambda 13403000 268060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02889e+03 1.22301e+04 4.38959e+01 6.39145e+01 -9.04586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51939e+04 -1.53287e+04 -1.25614e+05 3.11961e+04 -9.44183e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 -2.14816e+01 1.96771e-04 DD step 13403499 load imb.: force 18.5% Step Time Lambda 13403500 268070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98647e+03 1.21619e+04 2.69032e+01 5.47352e+01 -9.11548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50054e+04 -1.52274e+04 -1.26158e+05 3.11754e+04 -9.49822e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 -1.23989e+01 1.88694e-04 DD step 13403999 load imb.: force 17.9% Step Time Lambda 13404000 268080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04251e+03 1.22109e+04 1.54835e+01 6.25184e+01 -9.11044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49619e+04 -1.52597e+04 -1.25995e+05 3.17407e+04 -9.42540e+04 Temperature Pressure (bar) Constr. rmsd 3.03615e+02 6.32722e+01 2.04200e-04 DD step 13404499 load imb.: force 21.3% Step Time Lambda 13404500 268090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80953e+03 1.21996e+04 2.39713e+01 7.12124e+01 -9.14275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40621e+04 -1.51785e+04 -1.25564e+05 3.10070e+04 -9.45569e+04 Temperature Pressure (bar) Constr. rmsd 2.96597e+02 2.84749e+01 1.91071e-04 DD step 13404999 load imb.: force 18.5% Step Time Lambda 13405000 268100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93910e+03 1.23278e+04 1.82348e+01 6.05100e+01 -9.10782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51892e+04 -1.52758e+04 -1.26198e+05 3.18320e+04 -9.43655e+04 Temperature Pressure (bar) Constr. rmsd 3.04489e+02 9.76921e+01 2.10230e-04 DD step 13405499 load imb.: force 19.9% Step Time Lambda 13405500 268110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09586e+03 1.24393e+04 2.78562e+01 6.95950e+01 -9.18211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53605e+04 -1.53474e+04 -1.26896e+05 3.16439e+04 -9.52524e+04 Temperature Pressure (bar) Constr. rmsd 3.02690e+02 -4.09150e+01 1.96634e-04 DD step 13405999 load imb.: force 17.7% Step Time Lambda 13406000 268120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13364e+03 1.21334e+04 4.56711e+01 6.85007e+01 -9.13313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48816e+04 -1.52649e+04 -1.26097e+05 3.08261e+04 -9.52704e+04 Temperature Pressure (bar) Constr. rmsd 2.94867e+02 -4.09660e+01 1.92866e-04 DD step 13406499 load imb.: force 20.0% Step Time Lambda 13406500 268130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08349e+03 1.23074e+04 2.77891e+01 5.30519e+01 -9.12405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51864e+04 -1.53466e+04 -1.26302e+05 3.10101e+04 -9.52917e+04 Temperature Pressure (bar) Constr. rmsd 2.96627e+02 1.11871e+01 1.94287e-04 DD step 13406999 load imb.: force 16.8% Step Time Lambda 13407000 268140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97947e+03 1.22280e+04 2.92115e+01 5.11552e+01 -9.09027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53143e+04 -1.51922e+04 -1.26121e+05 3.12439e+04 -9.48775e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 2.57815e+00 1.92530e-04 DD step 13407499 load imb.: force 20.0% Step Time Lambda 13407500 268150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99329e+03 1.21934e+04 1.57933e+01 7.44692e+01 -9.09001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46918e+04 -1.52469e+04 -1.25562e+05 3.10869e+04 -9.44749e+04 Temperature Pressure (bar) Constr. rmsd 2.97362e+02 4.96208e+01 1.91141e-04 DD step 13407999 load imb.: force 18.3% Step Time Lambda 13408000 268160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23024e+03 1.20819e+04 1.50525e+01 5.12984e+01 -9.13445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46903e+04 -1.52461e+04 -1.25902e+05 3.07142e+04 -9.51882e+04 Temperature Pressure (bar) Constr. rmsd 2.93797e+02 -2.01219e+01 2.04820e-04 DD step 13408499 load imb.: force 18.7% Step Time Lambda 13408500 268170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03953e+03 1.23734e+04 4.03956e+01 3.59670e+01 -9.12663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53464e+04 -1.54594e+04 -1.26583e+05 3.13558e+04 -9.52270e+04 Temperature Pressure (bar) Constr. rmsd 2.99934e+02 6.89912e+00 1.98519e-04 DD step 13408999 load imb.: force 18.9% Step Time Lambda 13409000 268180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93378e+03 1.24327e+04 2.62562e+01 7.41536e+01 -9.10273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52865e+04 -1.55457e+04 -1.26393e+05 3.16174e+04 -9.47751e+04 Temperature Pressure (bar) Constr. rmsd 3.02436e+02 6.31086e+01 2.08410e-04 DD step 13409499 load imb.: force 20.9% Step Time Lambda 13409500 268190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97143e+03 1.23954e+04 2.32663e+01 6.37666e+01 -9.09103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48189e+04 -1.54120e+04 -1.25687e+05 3.14250e+04 -9.42625e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 4.36712e+01 1.95838e-04 DD step 13409999 load imb.: force 20.7% Step Time Lambda 13410000 268200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05475e+03 1.22372e+04 2.61451e+01 7.21006e+01 -9.08720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51626e+04 -1.52227e+04 -1.25867e+05 3.12684e+04 -9.45987e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 1.56578e+01 2.10790e-04 DD step 13410499 load imb.: force 20.0% Step Time Lambda 13410500 268210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01636e+03 1.20391e+04 3.45318e+01 6.59183e+01 -9.09587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45592e+04 -1.52329e+04 -1.25595e+05 3.10113e+04 -9.45836e+04 Temperature Pressure (bar) Constr. rmsd 2.96638e+02 5.84719e+01 1.99315e-04 DD step 13410999 load imb.: force 17.5% Step Time Lambda 13411000 268220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06980e+03 1.23121e+04 2.57443e+01 6.40253e+01 -9.05708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49347e+04 -1.53805e+04 -1.25414e+05 3.15554e+04 -9.38590e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 1.05980e+01 1.87046e-04 DD step 13411499 load imb.: force 17.2% Step Time Lambda 13411500 268230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00207e+03 1.23841e+04 2.76136e+01 5.12497e+01 -9.07823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54296e+04 -1.53289e+04 -1.26076e+05 3.11817e+04 -9.48940e+04 Temperature Pressure (bar) Constr. rmsd 2.98268e+02 3.62142e+01 1.98985e-04 DD step 13411999 load imb.: force 20.1% Step Time Lambda 13412000 268240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98251e+03 1.22354e+04 3.37249e+01 9.63054e+01 -9.07139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50691e+04 -1.53893e+04 -1.25824e+05 3.17086e+04 -9.41158e+04 Temperature Pressure (bar) Constr. rmsd 3.03309e+02 7.04597e+01 1.94012e-04 DD step 13412499 load imb.: force 19.2% Step Time Lambda 13412500 268250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04095e+03 1.21688e+04 2.73612e+01 5.56692e+01 -9.13086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44528e+04 -1.53261e+04 -1.25795e+05 3.12156e+04 -9.45791e+04 Temperature Pressure (bar) Constr. rmsd 2.98592e+02 -1.38740e+01 1.88088e-04 DD step 13412999 load imb.: force 18.1% Step Time Lambda 13413000 268260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98243e+03 1.22356e+04 2.97373e+01 4.56929e+01 -9.08336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49463e+04 -1.52592e+04 -1.25746e+05 3.14958e+04 -9.42498e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 -3.76637e+01 2.02214e-04 DD step 13413499 load imb.: force 19.9% Step Time Lambda 13413500 268270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06087e+03 1.21693e+04 3.58811e+01 4.55355e+01 -9.11772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43928e+04 -1.53100e+04 -1.25568e+05 3.12534e+04 -9.43149e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 4.06772e+01 1.90593e-04 DD step 13413999 load imb.: force 20.8% Step Time Lambda 13414000 268280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00363e+03 1.21676e+04 5.27273e+01 5.59523e+01 -9.07607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47913e+04 -1.52994e+04 -1.25572e+05 3.11024e+04 -9.44692e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 3.33078e+01 1.98395e-04 DD step 13414499 load imb.: force 21.0% Step Time Lambda 13414500 268290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89364e+03 1.20322e+04 3.14512e+01 6.13466e+01 -9.12940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39978e+04 -1.51378e+04 -1.25411e+05 3.14196e+04 -9.39914e+04 Temperature Pressure (bar) Constr. rmsd 3.00544e+02 -6.21641e+01 1.91609e-04 DD step 13414999 load imb.: force 19.3% Step Time Lambda 13415000 268300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94097e+03 1.20967e+04 4.75659e+01 5.90262e+01 -9.16257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45850e+04 -1.51310e+04 -1.26197e+05 3.14640e+04 -9.47334e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 -4.73831e+01 1.85227e-04 DD step 13415499 load imb.: force 23.7% Step Time Lambda 13415500 268310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05947e+03 1.21505e+04 3.05645e+01 6.42606e+01 -9.13391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51463e+04 -1.54111e+04 -1.26592e+05 3.15433e+04 -9.50484e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 -8.89479e+01 1.93828e-04 DD step 13415999 load imb.: force 19.8% Step Time Lambda 13416000 268320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04251e+03 1.21414e+04 2.45001e+01 6.88789e+01 -9.09576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45537e+04 -1.53108e+04 -1.25545e+05 3.15540e+04 -9.39909e+04 Temperature Pressure (bar) Constr. rmsd 3.01829e+02 -8.82166e+01 1.91935e-04 DD step 13416499 load imb.: force 17.3% Step Time Lambda 13416500 268330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93902e+03 1.21405e+04 3.16822e+01 6.24483e+01 -9.07987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51071e+04 -1.52349e+04 -1.25967e+05 3.20653e+04 -9.39019e+04 Temperature Pressure (bar) Constr. rmsd 3.06720e+02 9.01272e+00 1.91441e-04 DD step 13416999 load imb.: force 20.0% Step Time Lambda 13417000 268340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14835e+03 1.20999e+04 1.82481e+01 8.94852e+01 -9.12701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50281e+04 -1.52600e+04 -1.26202e+05 3.18081e+04 -9.43941e+04 Temperature Pressure (bar) Constr. rmsd 3.04260e+02 -5.67407e+01 2.06550e-04 DD step 13417499 load imb.: force 21.1% Step Time Lambda 13417500 268350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09978e+03 1.22654e+04 3.22880e+01 5.86913e+01 -9.04016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51495e+04 -1.54429e+04 -1.25538e+05 3.10233e+04 -9.45145e+04 Temperature Pressure (bar) Constr. rmsd 2.96753e+02 7.26465e+01 1.87734e-04 DD step 13417999 load imb.: force 20.7% Step Time Lambda 13418000 268360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11240e+03 1.23192e+04 3.05791e+01 9.45880e+01 -9.17090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47782e+04 -1.51330e+04 -1.26063e+05 3.06762e+04 -9.53873e+04 Temperature Pressure (bar) Constr. rmsd 2.93432e+02 -8.58927e+00 1.89000e-04 DD step 13418499 load imb.: force 16.2% Step Time Lambda 13418500 268370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15366e+03 1.23944e+04 2.46070e+01 7.19041e+01 -9.10499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53911e+04 -1.53397e+04 -1.26136e+05 3.13847e+04 -9.47514e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 -3.57685e+01 2.03248e-04 DD step 13418999 load imb.: force 19.9% Step Time Lambda 13419000 268380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07923e+03 1.21888e+04 2.65806e+01 6.12664e+01 -9.11089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46106e+04 -1.52827e+04 -1.25646e+05 3.10306e+04 -9.46156e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 -9.78522e+00 1.98903e-04 DD step 13419499 load imb.: force 18.9% Step Time Lambda 13419500 268390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08536e+03 1.22748e+04 3.54626e+01 5.73597e+01 -9.13164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50173e+04 -1.52614e+04 -1.26142e+05 3.14366e+04 -9.47055e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 1.51631e+01 1.99099e-04 DD step 13419999 load imb.: force 24.7% Step Time Lambda 13420000 268400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08006e+03 1.25120e+04 2.47179e+01 4.92825e+01 -9.08061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52830e+04 -1.54234e+04 -1.25846e+05 3.17416e+04 -9.41047e+04 Temperature Pressure (bar) Constr. rmsd 3.03624e+02 7.62508e+01 1.94875e-04 DD step 13420499 load imb.: force 24.0% Step Time Lambda 13420500 268410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21959e+03 1.21268e+04 2.70227e+01 6.25837e+01 -9.11884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44707e+04 -1.52200e+04 -1.25443e+05 3.12595e+04 -9.41836e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 -4.17870e+01 1.91714e-04 DD step 13420999 load imb.: force 19.2% Step Time Lambda 13421000 268420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05606e+03 1.20391e+04 2.41261e+01 8.41436e+01 -9.06530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46158e+04 -1.50955e+04 -1.25161e+05 3.05865e+04 -9.45742e+04 Temperature Pressure (bar) Constr. rmsd 2.92575e+02 1.07650e+02 1.91037e-04 DD step 13421499 load imb.: force 18.8% Step Time Lambda 13421500 268430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09020e+03 1.21794e+04 3.14700e+01 5.26139e+01 -9.08016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48204e+04 -1.52210e+04 -1.25489e+05 3.13643e+04 -9.41250e+04 Temperature Pressure (bar) Constr. rmsd 3.00015e+02 2.00773e+01 1.97696e-04 DD step 13421999 load imb.: force 18.7% Step Time Lambda 13422000 268440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93218e+03 1.23298e+04 2.49815e+01 4.72877e+01 -9.06462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50062e+04 -1.52758e+04 -1.25594e+05 3.11159e+04 -9.44779e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 2.91099e+01 1.80687e-04 DD step 13422499 load imb.: force 21.7% Step Time Lambda 13422500 268450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09936e+03 1.21246e+04 2.19390e+01 6.90532e+01 -9.12253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46256e+04 -1.51290e+04 -1.25665e+05 3.12937e+04 -9.43712e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 -1.19279e+02 1.89348e-04 DD step 13422999 load imb.: force 22.6% Step Time Lambda 13423000 268460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00322e+03 1.23699e+04 4.41333e+01 8.48152e+01 -9.10334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49301e+04 -1.53281e+04 -1.25790e+05 3.16554e+04 -9.41342e+04 Temperature Pressure (bar) Constr. rmsd 3.02799e+02 2.42209e+01 2.10559e-04 DD step 13423499 load imb.: force 18.0% Step Time Lambda 13423500 268470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05819e+03 1.24194e+04 2.95384e+01 7.51341e+01 -9.11855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48984e+04 -1.52007e+04 -1.25702e+05 3.11139e+04 -9.45885e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 2.30066e+01 1.83126e-04 DD step 13423999 load imb.: force 20.2% Step Time Lambda 13424000 268480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16273e+03 1.22512e+04 1.52822e+01 9.16268e+01 -9.12730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51847e+04 -1.53985e+04 -1.26335e+05 3.08750e+04 -9.54604e+04 Temperature Pressure (bar) Constr. rmsd 2.95334e+02 1.76664e+01 1.85446e-04 DD step 13424499 load imb.: force 18.5% Step Time Lambda 13424500 268490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30643e+03 1.19298e+04 2.87514e+01 6.67643e+01 -9.14393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47038e+04 -1.51776e+04 -1.25989e+05 3.10929e+04 -9.48960e+04 Temperature Pressure (bar) Constr. rmsd 2.97419e+02 -6.69684e+01 1.88258e-04 DD step 13424999 load imb.: force 18.6% Step Time Lambda 13425000 268500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23450e+03 1.22966e+04 3.39707e+01 5.53048e+01 -9.10092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50074e+04 -1.53904e+04 -1.25787e+05 3.12760e+04 -9.45106e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 9.36422e+01 1.88004e-04 DD step 13425499 load imb.: force 20.2% Step Time Lambda 13425500 268510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93889e+03 1.20837e+04 3.89122e+01 5.58889e+01 -9.11917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50067e+04 -1.51857e+04 -1.26267e+05 3.17563e+04 -9.45105e+04 Temperature Pressure (bar) Constr. rmsd 3.03764e+02 -8.16132e+00 1.97389e-04 DD step 13425999 load imb.: force 20.1% Step Time Lambda 13426000 268520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28238e+03 1.23251e+04 2.21841e+01 8.23597e+01 -9.16497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49653e+04 -1.54286e+04 -1.26332e+05 3.09181e+04 -9.54135e+04 Temperature Pressure (bar) Constr. rmsd 2.95747e+02 -6.94564e+01 1.82698e-04 DD step 13426499 load imb.: force 18.4% Step Time Lambda 13426500 268530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96744e+03 1.21719e+04 4.04926e+01 6.24864e+01 -9.10583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48385e+04 -1.51590e+04 -1.25813e+05 3.19050e+04 -9.39084e+04 Temperature Pressure (bar) Constr. rmsd 3.05187e+02 5.86112e+01 2.00943e-04 DD step 13426999 load imb.: force 19.4% Step Time Lambda 13427000 268540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15381e+03 1.21530e+04 3.06503e+01 5.21438e+01 -9.17083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47293e+04 -1.52950e+04 -1.26343e+05 3.10428e+04 -9.53002e+04 Temperature Pressure (bar) Constr. rmsd 2.96939e+02 -6.56667e+01 1.99692e-04 DD step 13427499 load imb.: force 20.5% Step Time Lambda 13427500 268550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04798e+03 1.21949e+04 2.22233e+01 6.14375e+01 -9.13660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48954e+04 -1.53133e+04 -1.26248e+05 3.15345e+04 -9.47138e+04 Temperature Pressure (bar) Constr. rmsd 3.01643e+02 -3.68899e+01 1.95362e-04 DD step 13427999 load imb.: force 21.7% Step Time Lambda 13428000 268560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87470e+03 1.21565e+04 2.65957e+01 6.83881e+01 -9.14801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47195e+04 -1.51629e+04 -1.26236e+05 3.09410e+04 -9.52953e+04 Temperature Pressure (bar) Constr. rmsd 2.95966e+02 3.84287e+01 2.05149e-04 DD step 13428499 load imb.: force 17.3% Step Time Lambda 13428500 268570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07503e+03 1.23684e+04 2.04502e+01 5.95217e+01 -9.06314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51401e+04 -1.52485e+04 -1.25497e+05 3.08635e+04 -9.46330e+04 Temperature Pressure (bar) Constr. rmsd 2.95225e+02 1.01901e+01 1.79873e-04 DD step 13428999 load imb.: force 20.4% Step Time Lambda 13429000 268580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86131e+03 1.22564e+04 2.29771e+01 3.99961e+01 -9.09420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49515e+04 -1.50914e+04 -1.25804e+05 3.10030e+04 -9.48012e+04 Temperature Pressure (bar) Constr. rmsd 2.96559e+02 -2.76532e+01 1.95066e-04 DD step 13429499 load imb.: force 20.5% Step Time Lambda 13429500 268590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21206e+03 1.22575e+04 2.28977e+01 4.90824e+01 -9.18848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44218e+04 -1.53328e+04 -1.26098e+05 3.15041e+04 -9.45938e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 -7.36913e+01 2.01094e-04 DD step 13429999 load imb.: force 19.2% Step Time Lambda 13430000 268600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98897e+03 1.22461e+04 2.52595e+01 6.99844e+01 -9.14959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46180e+04 -1.53175e+04 -1.26101e+05 3.19118e+04 -9.41893e+04 Temperature Pressure (bar) Constr. rmsd 3.05252e+02 2.41746e+01 1.97673e-04 DD step 13430499 load imb.: force 19.3% Step Time Lambda 13430500 268610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13188e+03 1.21447e+04 4.03695e+01 5.06100e+01 -9.10913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46411e+04 -1.52673e+04 -1.25632e+05 3.06839e+04 -9.49483e+04 Temperature Pressure (bar) Constr. rmsd 2.93507e+02 3.12915e+01 1.97269e-04 DD step 13430999 load imb.: force 17.2% Step Time Lambda 13431000 268620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20135e+03 1.22702e+04 5.89132e+01 8.15969e+01 -9.13395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47821e+04 -1.51042e+04 -1.25614e+05 3.11199e+04 -9.44939e+04 Temperature Pressure (bar) Constr. rmsd 2.97677e+02 4.62726e+00 1.81974e-04 DD step 13431499 load imb.: force 17.4% Step Time Lambda 13431500 268630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02066e+03 1.22825e+04 5.33163e+01 6.70611e+01 -9.12175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50687e+04 -1.52292e+04 -1.26092e+05 3.11008e+04 -9.49911e+04 Temperature Pressure (bar) Constr. rmsd 2.97494e+02 6.28312e+01 2.01084e-04 DD step 13431999 load imb.: force 21.9% Step Time Lambda 13432000 268640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92774e+03 1.20766e+04 3.06523e+01 4.71644e+01 -9.02763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46303e+04 -1.50310e+04 -1.24855e+05 3.14735e+04 -9.33819e+04 Temperature Pressure (bar) Constr. rmsd 3.01060e+02 1.23719e+02 1.88673e-04 DD step 13432499 load imb.: force 21.6% Step Time Lambda 13432500 268650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13484e+03 1.21789e+04 5.49955e+01 6.08099e+01 -9.11542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44717e+04 -1.51927e+04 -1.25389e+05 3.09661e+04 -9.44230e+04 Temperature Pressure (bar) Constr. rmsd 2.96206e+02 2.59423e+01 1.92537e-04 DD step 13432999 load imb.: force 17.2% Step Time Lambda 13433000 268660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12165e+03 1.22788e+04 2.88500e+01 6.33069e+01 -9.08988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49498e+04 -1.51421e+04 -1.25498e+05 3.14127e+04 -9.40854e+04 Temperature Pressure (bar) Constr. rmsd 3.00478e+02 3.66656e+01 2.03151e-04 DD step 13433499 load imb.: force 18.3% Step Time Lambda 13433500 268670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00332e+03 1.23083e+04 2.84364e+01 6.36250e+01 -9.09950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49967e+04 -1.52572e+04 -1.25845e+05 3.12482e+04 -9.45970e+04 Temperature Pressure (bar) Constr. rmsd 2.98904e+02 6.70683e+00 1.93681e-04 DD step 13433999 load imb.: force 19.0% Step Time Lambda 13434000 268680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12076e+03 1.22733e+04 3.78244e+01 7.55641e+01 -9.09659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48382e+04 -1.52361e+04 -1.25533e+05 3.16162e+04 -9.39164e+04 Temperature Pressure (bar) Constr. rmsd 3.02425e+02 -1.06644e+02 2.01116e-04 DD step 13434499 load imb.: force 20.5% Step Time Lambda 13434500 268690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02900e+03 1.23014e+04 4.23094e+01 8.09785e+01 -9.12374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46042e+04 -1.52469e+04 -1.25635e+05 3.18716e+04 -9.37633e+04 Temperature Pressure (bar) Constr. rmsd 3.04868e+02 3.64078e+01 2.08890e-04 DD step 13434999 load imb.: force 16.9% Step Time Lambda 13435000 268700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99125e+03 1.21740e+04 2.76376e+01 7.46201e+01 -9.14354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45649e+04 -1.51785e+04 -1.25911e+05 3.14066e+04 -9.45047e+04 Temperature Pressure (bar) Constr. rmsd 3.00420e+02 -2.64961e+01 1.97995e-04 DD step 13435499 load imb.: force 19.6% Step Time Lambda 13435500 268710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99126e+03 1.22663e+04 2.89553e+01 7.57287e+01 -9.06520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48739e+04 -1.52829e+04 -1.25447e+05 3.14204e+04 -9.40261e+04 Temperature Pressure (bar) Constr. rmsd 3.00552e+02 6.53653e+01 2.03877e-04 DD step 13435999 load imb.: force 19.8% Step Time Lambda 13436000 268720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90679e+03 1.24488e+04 2.70330e+01 5.99818e+01 -9.09160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52177e+04 -1.52728e+04 -1.25964e+05 3.10884e+04 -9.48755e+04 Temperature Pressure (bar) Constr. rmsd 2.97376e+02 1.94025e+00 2.00470e-04 DD step 13436499 load imb.: force 19.0% Step Time Lambda 13436500 268730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89987e+03 1.26096e+04 2.94543e+01 6.43296e+01 -9.13828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53171e+04 -1.53252e+04 -1.26422e+05 3.16162e+04 -9.48057e+04 Temperature Pressure (bar) Constr. rmsd 3.02424e+02 1.34364e+01 1.98139e-04 DD step 13436999 load imb.: force 20.6% Step Time Lambda 13437000 268740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88129e+03 1.22500e+04 2.05707e+01 6.81528e+01 -9.10200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47554e+04 -1.51771e+04 -1.25732e+05 3.08295e+04 -9.49030e+04 Temperature Pressure (bar) Constr. rmsd 2.94899e+02 -8.09617e+00 1.98296e-04 DD step 13437499 load imb.: force 19.0% Step Time Lambda 13437500 268750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14697e+03 1.22421e+04 2.94640e+01 6.48213e+01 -9.18117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.52262e+04 -1.26278e+05 3.15432e+04 -9.47343e+04 Temperature Pressure (bar) Constr. rmsd 3.01726e+02 -5.04783e+01 1.98084e-04 DD step 13437999 load imb.: force 18.0% Step Time Lambda 13438000 268760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99717e+03 1.24031e+04 3.70737e+01 5.49165e+01 -9.13310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51463e+04 -1.52979e+04 -1.26283e+05 3.12811e+04 -9.50017e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 6.10068e+01 1.95510e-04 DD step 13438499 load imb.: force 20.1% Step Time Lambda 13438500 268770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10788e+03 1.21506e+04 3.87095e+01 7.34057e+01 -9.11914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54699e+04 -1.52726e+04 -1.26563e+05 3.10880e+04 -9.54752e+04 Temperature Pressure (bar) Constr. rmsd 2.97372e+02 6.83743e+01 1.95414e-04 DD step 13438999 load imb.: force 21.9% Step Time Lambda 13439000 268780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00805e+03 1.23690e+04 3.20289e+01 7.30018e+01 -9.10157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46428e+04 -1.51933e+04 -1.25370e+05 3.13731e+04 -9.39967e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 4.69706e+00 1.95805e-04 DD step 13439499 load imb.: force 20.2% Step Time Lambda 13439500 268790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97090e+03 1.23161e+04 1.86700e+01 8.05168e+01 -9.13723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45261e+04 -1.51069e+04 -1.25619e+05 3.17714e+04 -9.38477e+04 Temperature Pressure (bar) Constr. rmsd 3.03909e+02 1.16551e+02 1.89460e-04 DD step 13439999 load imb.: force 22.2% Step Time Lambda 13440000 268800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05668e+03 1.23532e+04 4.51511e+01 5.42416e+01 -9.13523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51570e+04 -1.51877e+04 -1.26188e+05 3.16254e+04 -9.45622e+04 Temperature Pressure (bar) Constr. rmsd 3.02513e+02 -7.66922e+00 1.94316e-04 DD step 13440499 load imb.: force 19.5% Step Time Lambda 13440500 268810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17323e+03 1.23840e+04 2.53169e+01 6.71405e+01 -9.10915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50690e+04 -1.52292e+04 -1.25740e+05 3.11055e+04 -9.46345e+04 Temperature Pressure (bar) Constr. rmsd 2.97540e+02 6.92893e+00 2.02952e-04 DD step 13440999 load imb.: force 20.8% Step Time Lambda 13441000 268820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95849e+03 1.23413e+04 4.29714e+01 7.60569e+01 -9.11909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51862e+04 -1.52890e+04 -1.26247e+05 3.14513e+04 -9.47960e+04 Temperature Pressure (bar) Constr. rmsd 3.00847e+02 -2.47805e+01 1.95159e-04 DD step 13441499 load imb.: force 25.0% Step Time Lambda 13441500 268830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97001e+03 1.23122e+04 1.88875e+01 4.19844e+01 -9.10065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51059e+04 -1.52664e+04 -1.26036e+05 3.17125e+04 -9.43231e+04 Temperature Pressure (bar) Constr. rmsd 3.03346e+02 -4.90596e+01 2.03559e-04 DD step 13441999 load imb.: force 18.3% Step Time Lambda 13442000 268840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27477e+03 1.21753e+04 3.41735e+01 6.12870e+01 -9.16558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46768e+04 -1.52930e+04 -1.26080e+05 3.11522e+04 -9.49279e+04 Temperature Pressure (bar) Constr. rmsd 2.97986e+02 7.74333e+01 2.04735e-04 DD step 13442499 load imb.: force 20.4% Step Time Lambda 13442500 268850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23728e+03 1.22286e+04 2.76637e+01 6.75875e+01 -9.13034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46108e+04 -1.51925e+04 -1.25546e+05 3.10867e+04 -9.44589e+04 Temperature Pressure (bar) Constr. rmsd 2.97359e+02 -7.31115e+01 1.90329e-04 DD step 13442999 load imb.: force 19.9% Step Time Lambda 13443000 268860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25159e+03 1.23339e+04 3.15362e+01 8.21648e+01 -9.11607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45636e+04 -1.54780e+04 -1.25503e+05 3.15710e+04 -9.39322e+04 Temperature Pressure (bar) Constr. rmsd 3.01992e+02 -2.89808e+01 1.92598e-04 DD step 13443499 load imb.: force 19.6% Step Time Lambda 13443500 268870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20783e+03 1.22305e+04 2.47440e+01 6.06066e+01 -9.05782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45930e+04 -1.52178e+04 -1.24865e+05 3.06275e+04 -9.42378e+04 Temperature Pressure (bar) Constr. rmsd 2.92967e+02 6.52111e+01 1.92511e-04 DD step 13443999 load imb.: force 17.2% Step Time Lambda 13444000 268880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02976e+03 1.22752e+04 2.93502e+01 5.19345e+01 -9.14979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48251e+04 -1.52631e+04 -1.26200e+05 3.15416e+04 -9.46583e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 -7.25399e+01 1.94527e-04 DD step 13444499 load imb.: force 18.2% Step Time Lambda 13444500 268890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81176e+03 1.23620e+04 2.78986e+01 6.04811e+01 -9.12666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53212e+04 -1.53310e+04 -1.26657e+05 3.20869e+04 -9.45698e+04 Temperature Pressure (bar) Constr. rmsd 3.06927e+02 5.86955e+01 1.99913e-04 DD step 13444999 load imb.: force 18.6% Step Time Lambda 13445000 268900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91231e+03 1.24555e+04 3.48562e+01 7.21821e+01 -9.15005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48022e+04 -1.53052e+04 -1.26133e+05 3.15694e+04 -9.45637e+04 Temperature Pressure (bar) Constr. rmsd 3.01977e+02 -8.15381e+01 1.94340e-04 DD step 13445499 load imb.: force 19.0% Step Time Lambda 13445500 268910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09067e+03 1.21303e+04 2.45513e+01 5.70442e+01 -9.16291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47066e+04 -1.52893e+04 -1.26322e+05 3.20906e+04 -9.42319e+04 Temperature Pressure (bar) Constr. rmsd 3.06962e+02 -1.58312e+01 1.98734e-04 DD step 13445999 load imb.: force 19.7% Step Time Lambda 13446000 268920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10149e+03 1.22501e+04 3.39617e+01 4.94332e+01 -9.16914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45746e+04 -1.52242e+04 -1.26055e+05 3.12219e+04 -9.48333e+04 Temperature Pressure (bar) Constr. rmsd 2.98653e+02 1.31742e+01 1.91290e-04 DD step 13446499 load imb.: force 20.0% Step Time Lambda 13446500 268930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91409e+03 1.20730e+04 3.16395e+01 5.59134e+01 -9.10249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43851e+04 -1.52729e+04 -1.25608e+05 3.14679e+04 -9.41402e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 -6.60804e+01 1.99400e-04 DD step 13446999 load imb.: force 16.5% Step Time Lambda 13447000 268940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99404e+03 1.21791e+04 2.62324e+01 8.42771e+01 -9.05616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52130e+04 -1.51444e+04 -1.25636e+05 3.16682e+04 -9.39673e+04 Temperature Pressure (bar) Constr. rmsd 3.02922e+02 5.59970e+01 2.03155e-04 DD step 13447499 load imb.: force 22.0% Step Time Lambda 13447500 268950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90691e+03 1.21426e+04 1.84906e+01 5.98006e+01 -9.12539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50530e+04 -1.52137e+04 -1.26393e+05 3.12478e+04 -9.51450e+04 Temperature Pressure (bar) Constr. rmsd 2.98900e+02 1.17922e+02 1.92817e-04 DD step 13447999 load imb.: force 16.7% Step Time Lambda 13448000 268960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99322e+03 1.21721e+04 3.26884e+01 6.75506e+01 -9.19433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49125e+04 -1.52660e+04 -1.26856e+05 3.14259e+04 -9.54303e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 4.17893e+01 1.95643e-04 DD step 13448499 load imb.: force 17.9% Step Time Lambda 13448500 268970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88143e+03 1.22324e+04 4.65557e+01 5.73768e+01 -9.10278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47912e+04 -1.51671e+04 -1.25768e+05 3.09016e+04 -9.48668e+04 Temperature Pressure (bar) Constr. rmsd 2.95589e+02 -1.03031e+02 1.90543e-04 DD step 13448999 load imb.: force 18.5% Step Time Lambda 13449000 268980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16929e+03 1.20766e+04 4.62912e+01 7.69824e+01 -9.12595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39570e+04 -1.51053e+04 -1.24953e+05 3.14329e+04 -9.35197e+04 Temperature Pressure (bar) Constr. rmsd 3.00671e+02 6.25685e+00 1.88226e-04 DD step 13449499 load imb.: force 22.1% Step Time Lambda 13449500 268990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12990e+03 1.24398e+04 2.48198e+01 5.87235e+01 -9.11394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.61039e+04 -1.53324e+04 -1.26922e+05 3.12136e+04 -9.57089e+04 Temperature Pressure (bar) Constr. rmsd 2.98573e+02 5.65477e+00 2.01700e-04 DD step 13449999 load imb.: force 22.3% Step Time Lambda 13450000 269000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90837e+03 1.24005e+04 6.25362e+01 5.63881e+01 -9.07808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57244e+04 -1.53748e+04 -1.26452e+05 3.13668e+04 -9.50854e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 -2.89725e+01 1.91588e-04 DD step 13450499 load imb.: force 20.1% Step Time Lambda 13450500 269010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93464e+03 1.22426e+04 2.24786e+01 8.56667e+01 -9.08602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44827e+04 -1.51742e+04 -1.25232e+05 3.10750e+04 -9.41567e+04 Temperature Pressure (bar) Constr. rmsd 2.97248e+02 2.52228e+01 1.90417e-04 DD step 13450999 load imb.: force 19.1% Step Time Lambda 13451000 269020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06770e+03 1.22932e+04 2.92369e+01 5.66066e+01 -9.13191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48732e+04 -1.51892e+04 -1.25935e+05 3.17083e+04 -9.42265e+04 Temperature Pressure (bar) Constr. rmsd 3.03305e+02 -1.65363e+01 1.98985e-04 DD step 13451499 load imb.: force 18.2% Step Time Lambda 13451500 269030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14485e+03 1.22380e+04 2.45666e+01 6.61291e+01 -9.08344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53723e+04 -1.53528e+04 -1.26086e+05 3.09451e+04 -9.51408e+04 Temperature Pressure (bar) Constr. rmsd 2.96005e+02 4.68368e+01 1.88967e-04 DD step 13451999 load imb.: force 22.2% Step Time Lambda 13452000 269040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11575e+03 1.21046e+04 3.19823e+01 7.66864e+01 -9.09991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46168e+04 -1.52309e+04 -1.25518e+05 3.13351e+04 -9.41827e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 1.38784e+01 1.88945e-04 DD step 13452499 load imb.: force 16.4% Step Time Lambda 13452500 269050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88598e+03 1.20161e+04 4.07810e+01 4.92393e+01 -9.12198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44543e+04 -1.50289e+04 -1.25711e+05 3.15338e+04 -9.41772e+04 Temperature Pressure (bar) Constr. rmsd 3.01636e+02 2.08909e+01 1.81775e-04 DD step 13452999 load imb.: force 18.5% Step Time Lambda 13453000 269060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09945e+03 1.21933e+04 3.85264e+01 7.37125e+01 -9.13544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45798e+04 -1.53358e+04 -1.25865e+05 3.15574e+04 -9.43076e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 4.95357e+01 1.98955e-04 DD step 13453499 load imb.: force 16.7% Step Time Lambda 13453500 269070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08266e+03 1.24104e+04 3.89528e+01 7.57471e+01 -9.12920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46566e+04 -1.52059e+04 -1.25547e+05 3.16249e+04 -9.39219e+04 Temperature Pressure (bar) Constr. rmsd 3.02507e+02 5.70880e+01 1.90621e-04 DD step 13453999 load imb.: force 18.3% Step Time Lambda 13454000 269080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03677e+03 1.22321e+04 3.83464e+01 5.64852e+01 -9.13883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47617e+04 -1.51665e+04 -1.25953e+05 3.12079e+04 -9.47449e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 -4.65213e+01 1.91632e-04 DD step 13454499 load imb.: force 19.7% Step Time Lambda 13454500 269090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05298e+03 1.21713e+04 2.99690e+01 7.54153e+01 -9.11917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43827e+04 -1.52488e+04 -1.25493e+05 3.12131e+04 -9.42804e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 -1.34929e+01 1.98861e-04 DD step 13454999 load imb.: force 20.2% Step Time Lambda 13455000 269100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04947e+03 1.21202e+04 3.67105e+01 7.64254e+01 -9.18385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43996e+04 -1.52128e+04 -1.26168e+05 3.14019e+04 -9.47662e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 8.12636e+00 1.93869e-04 DD step 13455499 load imb.: force 18.9% Step Time Lambda 13455500 269110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95051e+03 1.20048e+04 3.57122e+01 7.40118e+01 -9.18618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42873e+04 -1.51784e+04 -1.26263e+05 3.11647e+04 -9.50979e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 -6.98261e+01 1.88936e-04 DD step 13455999 load imb.: force 19.3% Step Time Lambda 13456000 269120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00437e+03 1.22727e+04 3.00027e+01 7.96276e+01 -9.15390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47322e+04 -1.52291e+04 -1.26114e+05 3.11918e+04 -9.49218e+04 Temperature Pressure (bar) Constr. rmsd 2.98365e+02 8.15526e+00 1.99131e-04 DD step 13456499 load imb.: force 18.0% Step Time Lambda 13456500 269130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20343e+03 1.22728e+04 4.77802e+01 6.53991e+01 -9.13130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50912e+04 -1.53994e+04 -1.26214e+05 3.16622e+04 -9.45520e+04 Temperature Pressure (bar) Constr. rmsd 3.02865e+02 -3.85265e+01 2.03717e-04 DD step 13456999 load imb.: force 19.0% Step Time Lambda 13457000 269140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17278e+03 1.22474e+04 1.96806e+01 6.69592e+01 -9.14962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46480e+04 -1.52953e+04 -1.25933e+05 3.13147e+04 -9.46179e+04 Temperature Pressure (bar) Constr. rmsd 2.99541e+02 -3.56842e+01 2.03793e-04 DD step 13457499 load imb.: force 20.0% Step Time Lambda 13457500 269150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12892e+03 1.25996e+04 3.91109e+01 9.51063e+01 -9.10724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55330e+04 -1.53938e+04 -1.26136e+05 3.19450e+04 -9.41915e+04 Temperature Pressure (bar) Constr. rmsd 3.05569e+02 -3.95198e+01 2.00662e-04 DD step 13457999 load imb.: force 20.2% Step Time Lambda 13458000 269160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04773e+03 1.22025e+04 2.42583e+01 5.00096e+01 -9.16900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47837e+04 -1.51499e+04 -1.26299e+05 3.12636e+04 -9.50354e+04 Temperature Pressure (bar) Constr. rmsd 2.99052e+02 4.32557e+01 1.88218e-04 DD step 13458499 load imb.: force 21.8% Step Time Lambda 13458500 269170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09865e+03 1.21203e+04 4.07497e+01 6.69421e+01 -9.14083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46796e+04 -1.51987e+04 -1.25960e+05 3.12380e+04 -9.47220e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 -7.71562e+01 1.95606e-04 DD step 13458999 load imb.: force 19.5% Step Time Lambda 13459000 269180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23131e+03 1.23957e+04 4.96136e+01 5.75257e+01 -9.16582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48986e+04 -1.54805e+04 -1.26303e+05 3.14497e+04 -9.48534e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 6.44992e+00 1.96736e-04 DD step 13459499 load imb.: force 18.0% Step Time Lambda 13459500 269190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11491e+03 1.21321e+04 2.88457e+01 7.68528e+01 -9.01917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49867e+04 -1.53181e+04 -1.25144e+05 3.11575e+04 -9.39863e+04 Temperature Pressure (bar) Constr. rmsd 2.98036e+02 3.04011e+01 2.03136e-04 DD step 13459999 load imb.: force 19.0% Step Time Lambda 13460000 269200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97991e+03 1.21524e+04 2.60078e+01 6.40267e+01 -9.10677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52020e+04 -1.51495e+04 -1.26197e+05 3.10596e+04 -9.51373e+04 Temperature Pressure (bar) Constr. rmsd 2.97100e+02 5.68287e+00 1.92534e-04 DD step 13460499 load imb.: force 20.4% Step Time Lambda 13460500 269210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04238e+03 1.23352e+04 2.95437e+01 5.51069e+01 -9.08501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51354e+04 -1.52337e+04 -1.25757e+05 3.18821e+04 -9.38748e+04 Temperature Pressure (bar) Constr. rmsd 3.04968e+02 2.50624e+01 2.01264e-04 DD step 13460999 load imb.: force 17.5% Step Time Lambda 13461000 269220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12670e+03 1.21326e+04 3.44845e+01 5.40143e+01 -9.08669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46057e+04 -1.50675e+04 -1.25192e+05 3.15409e+04 -9.36513e+04 Temperature Pressure (bar) Constr. rmsd 3.01704e+02 5.71627e+00 2.00926e-04 DD step 13461499 load imb.: force 20.3% Step Time Lambda 13461500 269230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89248e+03 1.21478e+04 2.88629e+01 6.58940e+01 -9.11260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47095e+04 -1.51982e+04 -1.25899e+05 3.14276e+04 -9.44711e+04 Temperature Pressure (bar) Constr. rmsd 3.00620e+02 2.44204e+01 1.96862e-04 DD step 13461999 load imb.: force 19.4% Step Time Lambda 13462000 269240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99169e+03 1.23168e+04 3.13926e+01 7.22219e+01 -9.15371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47989e+04 -1.52986e+04 -1.26222e+05 3.14238e+04 -9.47986e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 -1.38472e+01 2.07658e-04 DD step 13462499 load imb.: force 18.9% Step Time Lambda 13462500 269250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05697e+03 1.25473e+04 3.76894e+01 5.15707e+01 -9.08128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51637e+04 -1.54549e+04 -1.25738e+05 3.11064e+04 -9.46316e+04 Temperature Pressure (bar) Constr. rmsd 2.97548e+02 -3.42617e-02 1.95038e-04 DD step 13462999 load imb.: force 20.1% Step Time Lambda 13463000 269260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94841e+03 1.22774e+04 3.91429e+01 6.65226e+01 -9.11184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47865e+04 -1.51936e+04 -1.25767e+05 3.14521e+04 -9.43149e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 2.52784e+01 1.93014e-04 DD step 13463499 load imb.: force 18.1% Step Time Lambda 13463500 269270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90681e+03 1.21603e+04 4.56695e+01 5.32313e+01 -9.12557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47022e+04 -1.51666e+04 -1.25959e+05 3.14069e+04 -9.45516e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 4.20357e+01 1.93815e-04 DD step 13463999 load imb.: force 18.1% Step Time Lambda 13464000 269280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92602e+03 1.22262e+04 3.89637e+01 5.77453e+01 -9.11161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51367e+04 -1.52997e+04 -1.26304e+05 3.08275e+04 -9.54760e+04 Temperature Pressure (bar) Constr. rmsd 2.94880e+02 6.25888e+01 1.86997e-04 DD step 13464499 load imb.: force 23.4% Step Time Lambda 13464500 269290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08903e+03 1.21783e+04 5.42826e+01 6.60814e+01 -9.12615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52690e+04 -1.52392e+04 -1.26382e+05 3.17241e+04 -9.46579e+04 Temperature Pressure (bar) Constr. rmsd 3.03456e+02 6.71726e+01 1.98527e-04 DD step 13464999 load imb.: force 18.9% Step Time Lambda 13465000 269300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12863e+03 1.21675e+04 2.78195e+01 7.22302e+01 -9.04966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54434e+04 -1.54437e+04 -1.25988e+05 3.18098e+04 -9.41777e+04 Temperature Pressure (bar) Constr. rmsd 3.04276e+02 9.15050e+01 1.85555e-04 DD step 13465499 load imb.: force 19.2% Step Time Lambda 13465500 269310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15613e+03 1.22385e+04 3.87640e+01 7.37308e+01 -9.10046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47612e+04 -1.52764e+04 -1.25535e+05 3.16025e+04 -9.39326e+04 Temperature Pressure (bar) Constr. rmsd 3.02293e+02 2.61531e+01 1.92815e-04 DD step 13465999 load imb.: force 19.2% Step Time Lambda 13466000 269320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35287e+03 1.23910e+04 3.17285e+01 4.93697e+01 -9.12325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45370e+04 -1.54448e+04 -1.25389e+05 3.13852e+04 -9.40041e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 4.65919e+01 1.93426e-04 DD step 13466499 load imb.: force 21.0% Step Time Lambda 13466500 269330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22062e+03 1.22690e+04 2.71033e+01 6.20704e+01 -9.13992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45914e+04 -1.53803e+04 -1.25792e+05 3.15679e+04 -9.42243e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 -9.64977e+01 1.92985e-04 DD step 13466999 load imb.: force 20.4% Step Time Lambda 13467000 269340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91239e+03 1.23150e+04 2.33241e+01 5.77984e+01 -9.14771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44721e+04 -1.51222e+04 -1.25763e+05 3.15464e+04 -9.42164e+04 Temperature Pressure (bar) Constr. rmsd 3.01757e+02 1.86333e+01 1.88039e-04 DD step 13467499 load imb.: force 19.2% Step Time Lambda 13467500 269350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00683e+03 1.22550e+04 2.26634e+01 5.39544e+01 -9.08700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50328e+04 -1.53041e+04 -1.25868e+05 3.13041e+04 -9.45644e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 5.33926e+01 1.97627e-04 DD step 13467999 load imb.: force 18.7% Step Time Lambda 13468000 269360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03679e+03 1.23679e+04 2.35908e+01 7.74489e+01 -9.13011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50008e+04 -1.53434e+04 -1.26140e+05 3.06880e+04 -9.54516e+04 Temperature Pressure (bar) Constr. rmsd 2.93546e+02 -2.14120e+01 1.90499e-04 DD step 13468499 load imb.: force 17.0% Step Time Lambda 13468500 269370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90038e+03 1.21160e+04 3.43878e+01 5.46840e+01 -9.05790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39427e+04 -1.52982e+04 -1.24715e+05 3.15417e+04 -9.31728e+04 Temperature Pressure (bar) Constr. rmsd 3.01712e+02 4.52894e+00 1.87994e-04 DD step 13468999 load imb.: force 20.2% Step Time Lambda 13469000 269380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01775e+03 1.23453e+04 4.26401e+01 5.11173e+01 -9.11272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51776e+04 -1.52623e+04 -1.26110e+05 3.10234e+04 -9.50869e+04 Temperature Pressure (bar) Constr. rmsd 2.96754e+02 -8.88865e+01 1.92186e-04 DD step 13469499 load imb.: force 19.6% Step Time Lambda 13469500 269390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15618e+03 1.23773e+04 3.93289e+01 5.55129e+01 -9.15410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50443e+04 -1.53794e+04 -1.26336e+05 3.13718e+04 -9.49645e+04 Temperature Pressure (bar) Constr. rmsd 3.00087e+02 -7.34762e+01 1.99189e-04 DD step 13469999 load imb.: force 17.7% Step Time Lambda 13470000 269400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96413e+03 1.21227e+04 2.05665e+01 7.64410e+01 -9.13980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45586e+04 -1.52533e+04 -1.26026e+05 3.10282e+04 -9.49979e+04 Temperature Pressure (bar) Constr. rmsd 2.96799e+02 5.60175e+00 1.99844e-04 DD step 13470499 load imb.: force 19.5% Step Time Lambda 13470500 269410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21819e+03 1.23530e+04 4.47444e+01 7.47186e+01 -9.09246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57556e+04 -1.54635e+04 -1.26453e+05 3.11909e+04 -9.52621e+04 Temperature Pressure (bar) Constr. rmsd 2.98357e+02 -5.75645e+01 2.04032e-04 DD step 13470999 load imb.: force 20.5% Step Time Lambda 13471000 269420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01505e+03 1.22224e+04 4.88004e+01 7.67480e+01 -9.10143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45256e+04 -1.52418e+04 -1.25419e+05 3.16124e+04 -9.38064e+04 Temperature Pressure (bar) Constr. rmsd 3.02388e+02 1.06488e+01 1.94126e-04 DD step 13471499 load imb.: force 17.5% Step Time Lambda 13471500 269430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89723e+03 1.23200e+04 3.28377e+01 7.06198e+01 -9.08993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44304e+04 -1.53050e+04 -1.25314e+05 3.17275e+04 -9.35866e+04 Temperature Pressure (bar) Constr. rmsd 3.03489e+02 -4.59053e+00 2.06456e-04 DD step 13471999 load imb.: force 19.3% Step Time Lambda 13472000 269440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85592e+03 1.21317e+04 1.90723e+01 5.11930e+01 -9.05016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43782e+04 -1.51756e+04 -1.24997e+05 3.09296e+04 -9.40679e+04 Temperature Pressure (bar) Constr. rmsd 2.95857e+02 8.68309e+01 1.81909e-04 DD step 13472499 load imb.: force 17.4% Step Time Lambda 13472500 269450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90735e+03 1.21328e+04 4.47744e+01 4.47174e+01 -9.17320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39881e+04 -1.50541e+04 -1.25645e+05 3.12752e+04 -9.43694e+04 Temperature Pressure (bar) Constr. rmsd 2.99162e+02 4.58103e+01 1.94708e-04 DD step 13472999 load imb.: force 19.6% Step Time Lambda 13473000 269460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99955e+03 1.22290e+04 1.96625e+01 6.06813e+01 -9.12662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48848e+04 -1.52282e+04 -1.26070e+05 3.10367e+04 -9.50336e+04 Temperature Pressure (bar) Constr. rmsd 2.96881e+02 -2.80309e+01 1.81371e-04 DD step 13473499 load imb.: force 19.1% Step Time Lambda 13473500 269470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99451e+03 1.22908e+04 4.53320e+01 5.48651e+01 -9.08064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51309e+04 -1.52175e+04 -1.25769e+05 3.16685e+04 -9.41008e+04 Temperature Pressure (bar) Constr. rmsd 3.02925e+02 -3.66459e+01 1.85586e-04 DD step 13473999 load imb.: force 16.9% Step Time Lambda 13474000 269480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15643e+03 1.23853e+04 3.47774e+01 7.63334e+01 -9.10623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55026e+04 -1.53150e+04 -1.26227e+05 3.12008e+04 -9.50263e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 4.19561e+01 1.87840e-04 DD step 13474499 load imb.: force 18.8% Step Time Lambda 13474500 269490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12245e+03 1.22302e+04 3.45467e+01 6.14212e+01 -9.14013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45435e+04 -1.52329e+04 -1.25729e+05 3.09357e+04 -9.47933e+04 Temperature Pressure (bar) Constr. rmsd 2.95915e+02 -1.05020e+02 1.91306e-04 DD step 13474999 load imb.: force 20.6% Step Time Lambda 13475000 269500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11982e+03 1.23598e+04 2.85990e+01 6.79700e+01 -9.15331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44959e+04 -1.52337e+04 -1.25687e+05 3.12657e+04 -9.44209e+04 Temperature Pressure (bar) Constr. rmsd 2.99071e+02 -7.21650e+00 2.09316e-04 DD step 13475499 load imb.: force 18.5% Step Time Lambda 13475500 269510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10523e+03 1.24319e+04 2.57132e+01 7.82314e+01 -9.08642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57113e+04 -1.53604e+04 -1.26295e+05 3.11373e+04 -9.51576e+04 Temperature Pressure (bar) Constr. rmsd 2.97843e+02 7.05074e+01 1.80745e-04 DD step 13475999 load imb.: force 20.2% Step Time Lambda 13476000 269520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10291e+03 1.24236e+04 2.79069e+01 7.33237e+01 -9.14846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42560e+04 -1.53281e+04 -1.25441e+05 3.13644e+04 -9.40766e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 -1.64066e+01 1.92981e-04 DD step 13476499 load imb.: force 21.0% Step Time Lambda 13476500 269530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29546e+03 1.21490e+04 3.48789e+01 7.54143e+01 -9.09498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50103e+04 -1.53158e+04 -1.25721e+05 3.10740e+04 -9.46472e+04 Temperature Pressure (bar) Constr. rmsd 2.97238e+02 1.71373e+01 1.91632e-04 DD step 13476999 load imb.: force 19.4% Step Time Lambda 13477000 269540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07121e+03 1.23844e+04 4.16678e+01 8.55464e+01 -9.17278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49659e+04 -1.53117e+04 -1.26423e+05 3.16479e+04 -9.47747e+04 Temperature Pressure (bar) Constr. rmsd 3.02728e+02 -1.69416e+00 2.00093e-04 DD step 13477499 load imb.: force 16.6% Step Time Lambda 13477500 269550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98366e+03 1.22239e+04 1.81529e+01 5.65197e+01 -9.12982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43652e+04 -1.51149e+04 -1.25496e+05 3.12056e+04 -9.42904e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 1.70372e+01 2.09136e-04 DD step 13477999 load imb.: force 16.7% Step Time Lambda 13478000 269560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96637e+03 1.21342e+04 4.02826e+01 6.44639e+01 -9.13123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48336e+04 -1.52431e+04 -1.26184e+05 3.18043e+04 -9.43794e+04 Temperature Pressure (bar) Constr. rmsd 3.04224e+02 6.92654e+00 2.05754e-04 DD step 13478499 load imb.: force 20.3% Step Time Lambda 13478500 269570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03593e+03 1.22603e+04 2.41945e+01 7.56169e+01 -9.04444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51117e+04 -1.52701e+04 -1.25430e+05 3.13132e+04 -9.41169e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 -2.19754e+01 2.03448e-04 DD step 13478999 load imb.: force 19.6% Step Time Lambda 13479000 269580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11537e+03 1.20943e+04 2.56766e+01 7.75656e+01 -9.10970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44148e+04 -1.52448e+04 -1.25444e+05 3.16508e+04 -9.37929e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 -2.78336e+01 1.90671e-04 DD step 13479499 load imb.: force 20.3% Step Time Lambda 13479500 269590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06480e+03 1.21695e+04 2.83499e+01 8.17161e+01 -9.12231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47190e+04 -1.52461e+04 -1.25844e+05 3.06867e+04 -9.51572e+04 Temperature Pressure (bar) Constr. rmsd 2.93533e+02 2.57194e+01 1.82904e-04 DD step 13479999 load imb.: force 19.1% Step Time Lambda 13480000 269600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09755e+03 1.22440e+04 3.42940e+01 3.72010e+01 -9.08422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50772e+04 -1.53431e+04 -1.25849e+05 3.12223e+04 -9.46272e+04 Temperature Pressure (bar) Constr. rmsd 2.98656e+02 6.08911e+00 2.01729e-04 DD step 13480499 load imb.: force 17.8% Step Time Lambda 13480500 269610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10971e+03 1.25490e+04 2.99322e+01 5.31015e+01 -9.12562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45378e+04 -1.53329e+04 -1.25385e+05 3.11883e+04 -9.41969e+04 Temperature Pressure (bar) Constr. rmsd 2.98331e+02 9.22942e+00 1.90279e-04 DD step 13480999 load imb.: force 21.1% Step Time Lambda 13481000 269620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07966e+03 1.22234e+04 2.34089e+01 6.05174e+01 -9.11788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46609e+04 -1.52563e+04 -1.25709e+05 3.15966e+04 -9.41125e+04 Temperature Pressure (bar) Constr. rmsd 3.02236e+02 -3.09830e+01 2.04507e-04 DD step 13481499 load imb.: force 17.8% Step Time Lambda 13481500 269630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92200e+03 1.20094e+04 1.87022e+01 7.52163e+01 -9.12588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44062e+04 -1.50635e+04 -1.25703e+05 3.12465e+04 -9.44566e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 4.16274e+01 2.02529e-04 DD step 13481999 load imb.: force 18.6% Step Time Lambda 13482000 269640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08435e+03 1.23621e+04 2.65661e+01 6.30528e+01 -9.16088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50392e+04 -1.51918e+04 -1.26304e+05 3.12116e+04 -9.50922e+04 Temperature Pressure (bar) Constr. rmsd 2.98554e+02 -5.30760e+01 1.91175e-04 DD step 13482499 load imb.: force 23.8% Step Time Lambda 13482500 269650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23358e+03 1.22285e+04 2.70154e+01 7.83831e+01 -9.06384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47646e+04 -1.52860e+04 -1.25122e+05 3.16384e+04 -9.34833e+04 Temperature Pressure (bar) Constr. rmsd 3.02636e+02 1.16102e+01 1.92952e-04 DD step 13482999 load imb.: force 16.3% Step Time Lambda 13483000 269660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06395e+03 1.20455e+04 3.52563e+01 3.61918e+01 -9.10299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45633e+04 -1.51650e+04 -1.25577e+05 3.13984e+04 -9.41789e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -2.94616e+01 1.92244e-04 DD step 13483499 load imb.: force 19.6% Step Time Lambda 13483500 269670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95197e+03 1.25695e+04 2.63523e+01 6.15042e+01 -9.07139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54755e+04 -1.54958e+04 -1.26076e+05 3.17360e+04 -9.43398e+04 Temperature Pressure (bar) Constr. rmsd 3.03570e+02 -2.32312e+01 1.99055e-04 DD step 13483999 load imb.: force 18.0% Step Time Lambda 13484000 269680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11197e+03 1.21499e+04 2.03639e+01 5.28610e+01 -9.11120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52690e+04 -1.51698e+04 -1.26216e+05 3.11321e+04 -9.50836e+04 Temperature Pressure (bar) Constr. rmsd 2.97794e+02 8.50520e+01 1.87563e-04 DD step 13484499 load imb.: force 19.3% Step Time Lambda 13484500 269690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01612e+03 1.23112e+04 3.64549e+01 6.47682e+01 -9.13053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47755e+04 -1.52335e+04 -1.25886e+05 3.13375e+04 -9.45482e+04 Temperature Pressure (bar) Constr. rmsd 2.99759e+02 -1.77343e+01 2.13620e-04 DD step 13484999 load imb.: force 20.0% Step Time Lambda 13485000 269700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00862e+03 1.20240e+04 2.53823e+01 6.59516e+01 -9.14832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47401e+04 -1.52015e+04 -1.26301e+05 3.14112e+04 -9.48896e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 -2.36349e+01 1.90374e-04 DD step 13485499 load imb.: force 18.5% Step Time Lambda 13485500 269710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99186e+03 1.22902e+04 2.33404e+01 4.84413e+01 -9.14527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46918e+04 -1.53272e+04 -1.26118e+05 3.15940e+04 -9.45239e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 2.37756e+01 1.97997e-04 DD step 13485999 load imb.: force 16.8% Step Time Lambda 13486000 269720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93199e+03 1.23669e+04 1.86276e+01 6.28120e+01 -9.11309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53934e+04 -1.52272e+04 -1.26371e+05 3.12325e+04 -9.51386e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 6.11794e+01 1.88565e-04 DD step 13486499 load imb.: force 18.9% Step Time Lambda 13486500 269730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09238e+03 1.23067e+04 4.19375e+01 6.90566e+01 -9.12624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43855e+04 -1.54202e+04 -1.25558e+05 3.12520e+04 -9.43060e+04 Temperature Pressure (bar) Constr. rmsd 2.98941e+02 5.60381e+01 1.98195e-04 DD step 13486999 load imb.: force 25.1% Step Time Lambda 13487000 269740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19531e+03 1.21223e+04 4.32044e+01 6.70476e+01 -9.09952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54237e+04 -1.51539e+04 -1.26145e+05 3.09595e+04 -9.51854e+04 Temperature Pressure (bar) Constr. rmsd 2.96143e+02 1.16589e+02 1.91195e-04 DD step 13487499 load imb.: force 20.5% Step Time Lambda 13487500 269750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13432e+03 1.23132e+04 3.24599e+01 6.32681e+01 -9.17939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47694e+04 -1.53917e+04 -1.26412e+05 3.12815e+04 -9.51302e+04 Temperature Pressure (bar) Constr. rmsd 2.99223e+02 -1.00825e+02 2.06015e-04 DD step 13487999 load imb.: force 18.7% Step Time Lambda 13488000 269760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08470e+03 1.23376e+04 3.20065e+01 5.60992e+01 -9.10618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49725e+04 -1.54488e+04 -1.25973e+05 3.15738e+04 -9.43988e+04 Temperature Pressure (bar) Constr. rmsd 3.02019e+02 -3.13266e+01 1.96934e-04 DD step 13488499 load imb.: force 21.8% Step Time Lambda 13488500 269770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09142e+03 1.20826e+04 3.10236e+01 9.37027e+01 -9.10197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48718e+04 -1.52006e+04 -1.25793e+05 3.10232e+04 -9.47702e+04 Temperature Pressure (bar) Constr. rmsd 2.96752e+02 2.38845e+01 1.96391e-04 DD step 13488999 load imb.: force 18.7% Step Time Lambda 13489000 269780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85967e+03 1.21929e+04 4.09333e+01 6.73415e+01 -9.09215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45591e+04 -1.51922e+04 -1.25512e+05 3.16995e+04 -9.38124e+04 Temperature Pressure (bar) Constr. rmsd 3.03221e+02 1.24215e+01 1.91975e-04 DD step 13489499 load imb.: force 17.4% Step Time Lambda 13489500 269790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17644e+03 1.24560e+04 3.70019e+01 6.02784e+01 -9.14526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53651e+04 -1.54152e+04 -1.26503e+05 3.10613e+04 -9.54419e+04 Temperature Pressure (bar) Constr. rmsd 2.97116e+02 2.24695e+01 2.01798e-04 DD step 13489999 load imb.: force 16.6% Step Time Lambda 13490000 269800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08499e+03 1.22185e+04 1.45430e+01 6.95985e+01 -9.11865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50952e+04 -1.53015e+04 -1.26196e+05 3.10615e+04 -9.51341e+04 Temperature Pressure (bar) Constr. rmsd 2.97118e+02 7.50693e+01 1.89522e-04 DD step 13490499 load imb.: force 19.8% Step Time Lambda 13490500 269810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91124e+03 1.21809e+04 2.09459e+01 5.30614e+01 -9.15091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44556e+04 -1.52575e+04 -1.26056e+05 3.15979e+04 -9.44581e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 -4.83233e+01 1.98726e-04 DD step 13490999 load imb.: force 17.8% Step Time Lambda 13491000 269820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21353e+03 1.23309e+04 3.39820e+01 5.49501e+01 -9.11657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51658e+04 -1.54226e+04 -1.26121e+05 3.17230e+04 -9.43978e+04 Temperature Pressure (bar) Constr. rmsd 3.03446e+02 1.73741e+01 1.96685e-04 DD step 13491499 load imb.: force 21.6% Step Time Lambda 13491500 269830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04284e+03 1.19890e+04 3.25592e+01 7.56398e+01 -9.10898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43028e+04 -1.52762e+04 -1.25529e+05 3.14144e+04 -9.41144e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 4.03464e+00 1.96221e-04 DD step 13491999 load imb.: force 22.6% Step Time Lambda 13492000 269840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09896e+03 1.23740e+04 2.79894e+01 6.44558e+01 -9.12240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46980e+04 -1.53207e+04 -1.25677e+05 3.11020e+04 -9.45753e+04 Temperature Pressure (bar) Constr. rmsd 2.97506e+02 -5.60949e+01 2.01928e-04 DD step 13492499 load imb.: force 18.9% Step Time Lambda 13492500 269850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12380e+03 1.24450e+04 2.92407e+01 5.89896e+01 -9.14423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47045e+04 -1.54406e+04 -1.25930e+05 3.13485e+04 -9.45819e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 -1.46965e+02 1.97167e-04 DD step 13492999 load imb.: force 19.9% Step Time Lambda 13493000 269860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13733e+03 1.22324e+04 2.79116e+01 4.66797e+01 -9.08458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50687e+04 -1.54765e+04 -1.25947e+05 3.20119e+04 -9.39348e+04 Temperature Pressure (bar) Constr. rmsd 3.06209e+02 2.77042e+01 2.09523e-04 DD step 13493499 load imb.: force 21.4% Step Time Lambda 13493500 269870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91905e+03 1.25667e+04 2.31588e+01 5.38788e+01 -9.11569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56597e+04 -1.53182e+04 -1.26572e+05 3.13627e+04 -9.52093e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 3.21286e+01 1.84255e-04 DD step 13493999 load imb.: force 22.6% Step Time Lambda 13494000 269880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86421e+03 1.23263e+04 1.63325e+01 5.75433e+01 -9.09888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53065e+04 -1.52871e+04 -1.26318e+05 3.07246e+04 -9.55935e+04 Temperature Pressure (bar) Constr. rmsd 2.93896e+02 9.55863e+01 1.93644e-04 DD step 13494499 load imb.: force 18.8% Step Time Lambda 13494500 269890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05888e+03 1.23974e+04 1.66385e+01 7.41710e+01 -9.11978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49933e+04 -1.54062e+04 -1.26050e+05 3.19681e+04 -9.40821e+04 Temperature Pressure (bar) Constr. rmsd 3.05790e+02 -2.03691e+01 2.08321e-04 DD step 13494999 load imb.: force 21.4% Step Time Lambda 13495000 269900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04608e+03 1.22548e+04 3.21030e+01 6.19783e+01 -9.13944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45096e+04 -1.52123e+04 -1.25721e+05 3.16363e+04 -9.40851e+04 Temperature Pressure (bar) Constr. rmsd 3.02617e+02 -7.74738e+01 1.86338e-04 DD step 13495499 load imb.: force 23.9% Step Time Lambda 13495500 269910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23650e+03 1.20642e+04 2.63699e+01 6.14220e+01 -9.09222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50841e+04 -1.53082e+04 -1.25926e+05 3.17897e+04 -9.41363e+04 Temperature Pressure (bar) Constr. rmsd 3.04084e+02 -5.55454e+01 1.85014e-04 DD step 13495999 load imb.: force 19.0% Step Time Lambda 13496000 269920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98239e+03 1.23603e+04 3.85320e+01 6.44149e+01 -9.10755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46524e+04 -1.52126e+04 -1.25495e+05 3.12925e+04 -9.42024e+04 Temperature Pressure (bar) Constr. rmsd 2.99328e+02 1.79619e+01 1.93968e-04 DD step 13496499 load imb.: force 19.2% Step Time Lambda 13496500 269930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20620e+03 1.23648e+04 4.13194e+01 7.09410e+01 -9.13996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49115e+04 -1.54498e+04 -1.26078e+05 3.15083e+04 -9.45694e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 3.45365e+01 1.99159e-04 DD step 13496999 load imb.: force 19.4% Step Time Lambda 13497000 269940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00896e+03 1.22813e+04 1.90835e+01 6.49210e+01 -9.15742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50219e+04 -1.52885e+04 -1.26510e+05 3.11493e+04 -9.53610e+04 Temperature Pressure (bar) Constr. rmsd 2.97959e+02 -6.40514e+00 2.04217e-04 DD step 13497499 load imb.: force 21.1% Step Time Lambda 13497500 269950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96667e+03 1.23534e+04 3.42687e+01 6.13051e+01 -9.14401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45455e+04 -1.51576e+04 -1.25728e+05 3.12929e+04 -9.44347e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 -1.30573e+02 1.96458e-04 DD step 13497999 load imb.: force 20.5% Step Time Lambda 13498000 269960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04690e+03 1.24285e+04 2.89325e+01 5.71494e+01 -9.11437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53840e+04 -1.53314e+04 -1.26298e+05 3.16365e+04 -9.46612e+04 Temperature Pressure (bar) Constr. rmsd 3.02619e+02 4.62576e+01 2.06388e-04 DD step 13498499 load imb.: force 23.2% Step Time Lambda 13498500 269970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99365e+03 1.20140e+04 2.79578e+01 5.11982e+01 -9.13368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42657e+04 -1.49730e+04 -1.25489e+05 3.17142e+04 -9.37746e+04 Temperature Pressure (bar) Constr. rmsd 3.03362e+02 2.19196e+01 1.90952e-04 DD step 13498999 load imb.: force 21.4% Step Time Lambda 13499000 269980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89602e+03 1.21858e+04 2.24372e+01 6.14078e+01 -9.08439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44616e+04 -1.50506e+04 -1.25190e+05 3.14425e+04 -9.37480e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 -1.11534e+01 1.95298e-04 DD step 13499499 load imb.: force 19.3% Step Time Lambda 13499500 269990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09990e+03 1.22225e+04 3.30580e+01 6.04905e+01 -9.12499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42343e+04 -1.51713e+04 -1.25240e+05 3.15759e+04 -9.36636e+04 Temperature Pressure (bar) Constr. rmsd 3.02039e+02 -1.38676e+01 2.07859e-04 DD step 13499999 load imb.: force 19.9% Step Time Lambda 13500000 270000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00066e+03 1.21174e+04 3.93348e+01 6.50229e+01 -9.14683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43922e+04 -1.51929e+04 -1.25831e+05 3.15309e+04 -9.43000e+04 Temperature Pressure (bar) Constr. rmsd 3.01609e+02 -4.95434e+01 1.97331e-04 DD step 13500499 load imb.: force 19.0% Step Time Lambda 13500500 270010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06804e+03 1.22562e+04 2.17854e+01 7.14128e+01 -9.06099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46879e+04 -1.52751e+04 -1.25155e+05 3.15697e+04 -9.35857e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 -5.78239e+01 1.87600e-04 DD step 13500999 load imb.: force 21.7% Step Time Lambda 13501000 270020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03327e+03 1.21471e+04 2.48824e+01 7.49651e+01 -9.11734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40065e+04 -1.51619e+04 -1.25062e+05 3.13287e+04 -9.37329e+04 Temperature Pressure (bar) Constr. rmsd 2.99674e+02 -6.22374e+01 1.94960e-04 DD step 13501499 load imb.: force 19.9% Step Time Lambda 13501500 270030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94393e+03 1.23089e+04 2.04948e+01 8.38542e+01 -9.10796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44316e+04 -1.51068e+04 -1.25261e+05 3.18299e+04 -9.34309e+04 Temperature Pressure (bar) Constr. rmsd 3.04468e+02 7.86878e+01 1.91272e-04 DD step 13501999 load imb.: force 19.2% Step Time Lambda 13502000 270040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11041e+03 1.23228e+04 3.35292e+01 6.27348e+01 -9.09907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45632e+04 -1.53108e+04 -1.25335e+05 3.15015e+04 -9.38337e+04 Temperature Pressure (bar) Constr. rmsd 3.01328e+02 6.31904e+00 2.05804e-04 DD step 13502499 load imb.: force 18.9% Step Time Lambda 13502500 270050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06459e+03 1.23668e+04 2.76861e+01 6.63224e+01 -9.08758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52993e+04 -1.53892e+04 -1.26039e+05 3.16683e+04 -9.43705e+04 Temperature Pressure (bar) Constr. rmsd 3.02923e+02 -2.12422e+01 1.96084e-04 DD step 13502999 load imb.: force 22.5% Step Time Lambda 13503000 270060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14484e+03 1.23172e+04 1.93989e+01 5.67484e+01 -9.17585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45970e+04 -1.52989e+04 -1.26116e+05 3.13959e+04 -9.47203e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 -5.18597e+01 1.88537e-04 DD step 13503499 load imb.: force 19.8% Step Time Lambda 13503500 270070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21352e+03 1.22009e+04 1.35585e+01 6.30045e+01 -9.13456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47657e+04 -1.54147e+04 -1.26035e+05 3.15111e+04 -9.45240e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 5.77846e+01 1.89099e-04 DD step 13503999 load imb.: force 20.6% Step Time Lambda 13504000 270080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03666e+03 1.21816e+04 3.94068e+01 7.64637e+01 -9.14511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47165e+04 -1.51791e+04 -1.26013e+05 3.10330e+04 -9.49796e+04 Temperature Pressure (bar) Constr. rmsd 2.96846e+02 6.02467e+01 1.93494e-04 DD step 13504499 load imb.: force 17.6% Step Time Lambda 13504500 270090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21765e+03 1.25048e+04 2.86895e+01 8.03582e+01 -9.13277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48613e+04 -1.53496e+04 -1.25707e+05 3.10967e+04 -9.46104e+04 Temperature Pressure (bar) Constr. rmsd 2.97455e+02 7.12141e+00 2.02094e-04 DD step 13504999 load imb.: force 21.1% Step Time Lambda 13505000 270100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13859e+03 1.21760e+04 2.55959e+01 5.88277e+01 -9.12774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44621e+04 -1.52234e+04 -1.25564e+05 3.14384e+04 -9.41255e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 1.07629e+02 1.90842e-04 DD step 13505499 load imb.: force 21.1% Step Time Lambda 13505500 270110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04074e+03 1.24960e+04 2.82237e+01 6.22861e+01 -9.07825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50036e+04 -1.53830e+04 -1.25542e+05 3.16545e+04 -9.38873e+04 Temperature Pressure (bar) Constr. rmsd 3.02791e+02 -2.16865e+01 2.01458e-04 DD step 13505999 load imb.: force 19.3% Step Time Lambda 13506000 270120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08641e+03 1.24216e+04 3.72947e+01 4.86196e+01 -9.13721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49252e+04 -1.53390e+04 -1.26042e+05 3.14958e+04 -9.45466e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 -1.59727e+02 1.99579e-04 DD step 13506499 load imb.: force 18.8% Step Time Lambda 13506500 270130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06180e+03 1.23740e+04 2.32299e+01 4.51285e+01 -9.20692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49480e+04 -1.52796e+04 -1.26793e+05 3.14102e+04 -9.53824e+04 Temperature Pressure (bar) Constr. rmsd 3.00454e+02 -2.65234e+01 1.86115e-04 DD step 13506999 load imb.: force 16.6% Step Time Lambda 13507000 270140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20380e+03 1.22419e+04 2.91357e+01 6.73863e+01 -9.14803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47133e+04 -1.52987e+04 -1.25950e+05 3.09708e+04 -9.49793e+04 Temperature Pressure (bar) Constr. rmsd 2.96251e+02 -8.53102e+01 1.91115e-04 DD step 13507499 load imb.: force 17.0% Step Time Lambda 13507500 270150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37278e+03 1.23693e+04 2.18188e+01 4.64942e+01 -9.15291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54087e+04 -1.54165e+04 -1.26544e+05 3.13492e+04 -9.51946e+04 Temperature Pressure (bar) Constr. rmsd 2.99871e+02 -4.22797e+01 2.02337e-04 DD step 13507999 load imb.: force 24.5% Step Time Lambda 13508000 270160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11959e+03 1.21860e+04 3.17813e+01 8.53698e+01 -9.05117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49529e+04 -1.53629e+04 -1.25405e+05 3.14052e+04 -9.39995e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 -7.15072e+01 1.84113e-04 DD step 13508499 load imb.: force 16.0% Step Time Lambda 13508500 270170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13775e+03 1.25046e+04 5.33269e+01 4.83798e+01 -9.13415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49317e+04 -1.53222e+04 -1.25851e+05 3.11813e+04 -9.46701e+04 Temperature Pressure (bar) Constr. rmsd 2.98264e+02 -2.38668e+01 1.94005e-04 DD step 13508999 load imb.: force 20.2% Step Time Lambda 13509000 270180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14311e+03 1.22278e+04 1.76117e+01 8.47436e+01 -9.08437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46593e+04 -1.53156e+04 -1.25345e+05 3.12660e+04 -9.40792e+04 Temperature Pressure (bar) Constr. rmsd 2.99075e+02 1.69688e+00 1.95535e-04 DD step 13509499 load imb.: force 19.9% Step Time Lambda 13509500 270190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16137e+03 1.23135e+04 1.83437e+01 6.02026e+01 -9.18025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48247e+04 -1.53942e+04 -1.26468e+05 3.18070e+04 -9.46611e+04 Temperature Pressure (bar) Constr. rmsd 3.04249e+02 -2.91817e+01 2.06326e-04 DD step 13509999 load imb.: force 17.9% Step Time Lambda 13510000 270200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01248e+03 1.22636e+04 2.11434e+01 5.62474e+01 -9.11103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48684e+04 -1.52642e+04 -1.25889e+05 3.18002e+04 -9.40893e+04 Temperature Pressure (bar) Constr. rmsd 3.04185e+02 -8.77035e+00 1.86896e-04 DD step 13510499 load imb.: force 19.3% Step Time Lambda 13510500 270210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13544e+03 1.19185e+04 1.64722e+01 6.04110e+01 -9.17764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37833e+04 -1.51101e+04 -1.25539e+05 3.19245e+04 -9.36146e+04 Temperature Pressure (bar) Constr. rmsd 3.05373e+02 -6.01780e+01 1.97186e-04 DD step 13510999 load imb.: force 17.4% Step Time Lambda 13511000 270220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06213e+03 1.21995e+04 4.42908e+01 6.89088e+01 -9.14025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48673e+04 -1.54408e+04 -1.26336e+05 3.14180e+04 -9.49179e+04 Temperature Pressure (bar) Constr. rmsd 3.00528e+02 1.18893e+00 1.98986e-04 DD step 13511499 load imb.: force 17.0% Step Time Lambda 13511500 270230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95673e+03 1.22734e+04 2.61180e+01 5.29667e+01 -9.08395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50689e+04 -1.52377e+04 -1.25837e+05 3.16801e+04 -9.41568e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 5.14739e+01 1.92240e-04 DD step 13511999 load imb.: force 19.7% Step Time Lambda 13512000 270240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02538e+03 1.22648e+04 3.40918e+01 5.20736e+01 -9.10837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48089e+04 -1.52847e+04 -1.25801e+05 3.15195e+04 -9.42815e+04 Temperature Pressure (bar) Constr. rmsd 3.01499e+02 3.00933e+01 1.96093e-04 DD step 13512499 load imb.: force 19.3% Step Time Lambda 13512500 270250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09255e+03 1.21961e+04 3.04505e+01 6.13303e+01 -9.06398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47163e+04 -1.51676e+04 -1.25143e+05 3.19408e+04 -9.32024e+04 Temperature Pressure (bar) Constr. rmsd 3.05530e+02 1.91230e+00 1.91677e-04 DD step 13512999 load imb.: force 18.9% Step Time Lambda 13513000 270260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15308e+03 1.22515e+04 3.34215e+01 4.23847e+01 -9.12777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39451e+04 -1.52455e+04 -1.24988e+05 3.14914e+04 -9.34964e+04 Temperature Pressure (bar) Constr. rmsd 3.01230e+02 1.57780e+01 1.89887e-04 DD step 13513499 load imb.: force 18.8% Step Time Lambda 13513500 270270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99663e+03 1.22459e+04 2.21889e+01 4.80401e+01 -9.19529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47936e+04 -1.52009e+04 -1.26635e+05 3.12658e+04 -9.53688e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 -6.91273e+00 1.94088e-04 DD step 13513999 load imb.: force 19.8% Step Time Lambda 13514000 270280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00559e+03 1.20966e+04 1.49965e+01 6.23444e+01 -9.10308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50422e+04 -1.52927e+04 -1.26186e+05 3.14214e+04 -9.47646e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 9.59473e+01 1.93220e-04 DD step 13514499 load imb.: force 18.8% Step Time Lambda 13514500 270290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02054e+03 1.21356e+04 2.41813e+01 4.79100e+01 -9.12715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47241e+04 -1.52088e+04 -1.25976e+05 3.15569e+04 -9.44194e+04 Temperature Pressure (bar) Constr. rmsd 3.01857e+02 2.43461e+01 2.03131e-04 DD step 13514999 load imb.: force 22.3% Step Time Lambda 13515000 270300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95435e+03 1.23164e+04 2.29788e+01 5.63978e+01 -9.08119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51605e+04 -1.53317e+04 -1.25954e+05 3.14192e+04 -9.45346e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 -1.19684e+01 1.94643e-04 DD step 13515499 load imb.: force 22.5% Step Time Lambda 13515500 270310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20782e+03 1.25583e+04 2.76657e+01 4.58766e+01 -9.12957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51248e+04 -1.53275e+04 -1.25908e+05 3.14724e+04 -9.44359e+04 Temperature Pressure (bar) Constr. rmsd 3.01049e+02 -4.94151e+01 1.99430e-04 DD step 13515999 load imb.: force 20.1% Step Time Lambda 13516000 270320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92194e+03 1.21912e+04 2.07781e+01 7.10793e+01 -9.09186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52102e+04 -1.52611e+04 -1.26185e+05 3.15684e+04 -9.46166e+04 Temperature Pressure (bar) Constr. rmsd 3.01967e+02 7.33772e+01 2.01031e-04 DD step 13516499 load imb.: force 17.1% Step Time Lambda 13516500 270330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34753e+03 1.22864e+04 3.99847e+01 4.82319e+01 -9.11328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57088e+04 -1.53963e+04 -1.26516e+05 3.17464e+04 -9.47693e+04 Temperature Pressure (bar) Constr. rmsd 3.03670e+02 3.08957e+00 2.12852e-04 DD step 13516999 load imb.: force 19.8% Step Time Lambda 13517000 270340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02379e+03 1.20868e+04 1.90858e+01 7.40266e+01 -9.07753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50059e+04 -1.52488e+04 -1.25826e+05 3.11756e+04 -9.46507e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 4.94264e+01 1.83675e-04 DD step 13517499 load imb.: force 19.7% Step Time Lambda 13517500 270350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01170e+03 1.20319e+04 2.72095e+01 4.89176e+01 -9.15080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40015e+04 -1.49986e+04 -1.25388e+05 3.11989e+04 -9.41895e+04 Temperature Pressure (bar) Constr. rmsd 2.98433e+02 -4.91321e+01 1.89493e-04 DD step 13517999 load imb.: force 17.2% Step Time Lambda 13518000 270360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02008e+03 1.22364e+04 1.97782e+01 9.85280e+01 -9.12414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40393e+04 -1.52027e+04 -1.25109e+05 3.15129e+04 -9.35956e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 6.58268e+01 1.89121e-04 DD step 13518499 load imb.: force 19.3% Step Time Lambda 13518500 270370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95712e+03 1.22990e+04 2.87577e+01 4.75550e+01 -9.11667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43338e+04 -1.50885e+04 -1.25257e+05 3.17890e+04 -9.34676e+04 Temperature Pressure (bar) Constr. rmsd 3.04077e+02 5.94966e+01 2.20146e-04 DD step 13518999 load imb.: force 19.2% Step Time Lambda 13519000 270380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18280e+03 1.23104e+04 2.58923e+01 6.62217e+01 -9.04975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50380e+04 -1.53409e+04 -1.25291e+05 3.16062e+04 -9.36850e+04 Temperature Pressure (bar) Constr. rmsd 3.02328e+02 -2.83753e+01 1.95374e-04 Writing checkpoint, step 13519195 at Thu Nov 27 23:02:35 2014 DD step 13519499 load imb.: force 18.1% Step Time Lambda 13519500 270390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13251e+03 1.22943e+04 2.58322e+01 7.34120e+01 -9.13463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45079e+04 -1.52500e+04 -1.25578e+05 3.09486e+04 -9.46295e+04 Temperature Pressure (bar) Constr. rmsd 2.96039e+02 3.45210e+00 1.90052e-04 DD step 13519999 load imb.: force 17.3% Step Time Lambda 13520000 270400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14049e+03 1.24280e+04 1.63208e+01 5.24906e+01 -9.06340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43987e+04 -1.53957e+04 -1.24791e+05 3.12140e+04 -9.35770e+04 Temperature Pressure (bar) Constr. rmsd 2.98577e+02 1.60654e+01 1.97464e-04 DD step 13520499 load imb.: force 20.4% Step Time Lambda 13520500 270410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22728e+03 1.22546e+04 1.73581e+01 6.05533e+01 -9.13669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44687e+04 -1.53556e+04 -1.25631e+05 3.14252e+04 -9.42061e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 -8.05390e+01 1.95669e-04 DD step 13520999 load imb.: force 18.5% Step Time Lambda 13521000 270420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93839e+03 1.22741e+04 3.17053e+01 5.68849e+01 -9.11836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47159e+04 -1.54319e+04 -1.26030e+05 3.13678e+04 -9.46625e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 1.07596e+01 1.97138e-04 DD step 13521499 load imb.: force 19.0% Step Time Lambda 13521500 270430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22696e+03 1.22822e+04 3.31961e+01 5.74166e+01 -9.15451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48033e+04 -1.53389e+04 -1.26088e+05 3.14896e+04 -9.45979e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 9.54999e+01 2.00070e-04 DD step 13521999 load imb.: force 22.0% Step Time Lambda 13522000 270440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09676e+03 1.22712e+04 2.11534e+01 5.24403e+01 -9.11534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46596e+04 -1.51640e+04 -1.25535e+05 3.10708e+04 -9.44646e+04 Temperature Pressure (bar) Constr. rmsd 2.97208e+02 -1.02481e+00 1.80857e-04 DD step 13522499 load imb.: force 18.1% Step Time Lambda 13522500 270450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00530e+03 1.21851e+04 3.08671e+01 7.46594e+01 -9.11406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51573e+04 -1.51713e+04 -1.26173e+05 3.12873e+04 -9.48860e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 1.26239e+01 2.02939e-04 DD step 13522999 load imb.: force 18.9% Step Time Lambda 13523000 270460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02597e+03 1.21713e+04 2.66708e+01 5.56817e+01 -9.13897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46919e+04 -1.53552e+04 -1.26157e+05 3.15422e+04 -9.46149e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 6.05279e+01 1.85261e-04 DD step 13523499 load imb.: force 18.3% Step Time Lambda 13523500 270470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02915e+03 1.24333e+04 2.11002e+01 6.54333e+01 -9.07305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50192e+04 -1.53197e+04 -1.25520e+05 3.15542e+04 -9.39662e+04 Temperature Pressure (bar) Constr. rmsd 3.01831e+02 3.58102e+01 1.88536e-04 DD step 13523999 load imb.: force 18.5% Step Time Lambda 13524000 270480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12748e+03 1.21239e+04 1.66249e+01 6.75846e+01 -9.07282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45129e+04 -1.52613e+04 -1.25167e+05 3.09202e+04 -9.42467e+04 Temperature Pressure (bar) Constr. rmsd 2.95767e+02 -3.80369e+01 1.94203e-04 DD step 13524499 load imb.: force 17.8% Step Time Lambda 13524500 270490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15249e+03 1.24094e+04 2.96537e+01 8.46149e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51636e+04 -1.54528e+04 -1.26099e+05 3.12582e+04 -9.48405e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 3.65332e+01 1.85543e-04 DD step 13524999 load imb.: force 17.9% Step Time Lambda 13525000 270500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00373e+03 1.22178e+04 1.72686e+01 5.16179e+01 -9.09824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49406e+04 -1.52658e+04 -1.25898e+05 3.13695e+04 -9.45289e+04 Temperature Pressure (bar) Constr. rmsd 3.00064e+02 -1.38217e+02 2.13849e-04 DD step 13525499 load imb.: force 19.9% Step Time Lambda 13525500 270510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94230e+03 1.26223e+04 1.95979e+01 5.35466e+01 -9.12120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51737e+04 -1.55690e+04 -1.26317e+05 3.16002e+04 -9.47168e+04 Temperature Pressure (bar) Constr. rmsd 3.02271e+02 -9.77405e+01 1.95957e-04 DD step 13525999 load imb.: force 18.2% Step Time Lambda 13526000 270520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95216e+03 1.20458e+04 3.26932e+01 5.91000e+01 -9.07204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47879e+04 -1.51277e+04 -1.25546e+05 3.15923e+04 -9.39540e+04 Temperature Pressure (bar) Constr. rmsd 3.02196e+02 3.31774e+01 1.90585e-04 DD step 13526499 load imb.: force 18.8% Step Time Lambda 13526500 270530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99026e+03 1.24778e+04 3.88672e+01 5.01803e+01 -9.10198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46586e+04 -1.53109e+04 -1.25432e+05 3.13978e+04 -9.40344e+04 Temperature Pressure (bar) Constr. rmsd 3.00335e+02 -6.59433e+01 1.93164e-04 DD step 13526999 load imb.: force 18.1% Step Time Lambda 13527000 270540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04578e+03 1.25564e+04 3.72784e+01 4.78036e+01 -9.09952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53289e+04 -1.54109e+04 -1.26048e+05 3.09527e+04 -9.50952e+04 Temperature Pressure (bar) Constr. rmsd 2.96077e+02 -7.52142e+00 1.89304e-04 DD step 13527499 load imb.: force 19.4% Step Time Lambda 13527500 270550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19209e+03 1.22206e+04 2.89421e+01 6.19637e+01 -9.15268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49956e+04 -1.54001e+04 -1.26419e+05 3.13517e+04 -9.50671e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 9.65863e+01 1.99370e-04 DD step 13527999 load imb.: force 20.0% Step Time Lambda 13528000 270560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15045e+03 1.24315e+04 4.05604e+01 7.31448e+01 -9.13118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52664e+04 -1.53878e+04 -1.26270e+05 3.17169e+04 -9.45535e+04 Temperature Pressure (bar) Constr. rmsd 3.03387e+02 5.26876e+01 2.09285e-04 DD step 13528499 load imb.: force 19.7% Step Time Lambda 13528500 270570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13191e+03 1.20579e+04 3.95115e+01 5.02167e+01 -9.04210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45065e+04 -1.52491e+04 -1.24897e+05 3.13615e+04 -9.35355e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 -1.18621e+02 2.06895e-04 DD step 13528999 load imb.: force 18.3% Step Time Lambda 13529000 270580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28740e+03 1.22075e+04 1.85291e+01 6.21189e+01 -9.14143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43446e+04 -1.52061e+04 -1.25389e+05 3.14427e+04 -9.39467e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 6.51122e+01 1.93319e-04 DD step 13529499 load imb.: force 21.6% Step Time Lambda 13529500 270590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18878e+03 1.22894e+04 3.04677e+01 5.19246e+01 -9.11256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49182e+04 -1.51485e+04 -1.25632e+05 3.14680e+04 -9.41638e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 2.54557e+01 2.00306e-04 DD step 13529999 load imb.: force 16.6% Step Time Lambda 13530000 270600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20613e+03 1.20360e+04 4.12310e+01 4.22079e+01 -9.08696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45777e+04 -1.52630e+04 -1.25385e+05 3.14589e+04 -9.39258e+04 Temperature Pressure (bar) Constr. rmsd 3.00920e+02 -8.87645e+00 1.88061e-04 DD step 13530499 load imb.: force 20.9% Step Time Lambda 13530500 270610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08363e+03 1.22880e+04 3.99224e+01 6.41519e+01 -9.11766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52581e+04 -1.52486e+04 -1.26208e+05 3.15696e+04 -9.46380e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 8.67863e+01 1.99828e-04 DD step 13530999 load imb.: force 19.5% Step Time Lambda 13531000 270620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04137e+03 1.21774e+04 2.54430e+01 5.84942e+01 -9.04723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49766e+04 -1.53082e+04 -1.25454e+05 3.15892e+04 -9.38652e+04 Temperature Pressure (bar) Constr. rmsd 3.02166e+02 1.02337e+01 1.90216e-04 DD step 13531499 load imb.: force 18.0% Step Time Lambda 13531500 270630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20133e+03 1.22578e+04 2.33039e+01 4.94540e+01 -9.11435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49506e+04 -1.52863e+04 -1.25848e+05 3.15641e+04 -9.42844e+04 Temperature Pressure (bar) Constr. rmsd 3.01926e+02 2.46623e+01 1.83085e-04 DD step 13531999 load imb.: force 18.4% Step Time Lambda 13532000 270640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06617e+03 1.20965e+04 1.77751e+01 3.90694e+01 -9.08083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45798e+04 -1.52452e+04 -1.25414e+05 3.13843e+04 -9.40296e+04 Temperature Pressure (bar) Constr. rmsd 3.00206e+02 3.95761e+01 2.02899e-04 DD step 13532499 load imb.: force 17.8% Step Time Lambda 13532500 270650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21175e+03 1.20631e+04 3.01001e+01 5.47675e+01 -9.09089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46178e+04 -1.51904e+04 -1.25357e+05 3.14339e+04 -9.39235e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 -6.52496e+01 1.82792e-04 DD step 13532999 load imb.: force 21.5% Step Time Lambda 13533000 270660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26389e+03 1.22450e+04 3.34923e+01 8.18640e+01 -9.18855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44797e+04 -1.52495e+04 -1.25990e+05 3.11890e+04 -9.48015e+04 Temperature Pressure (bar) Constr. rmsd 2.98338e+02 -7.43916e+01 2.03129e-04 DD step 13533499 load imb.: force 17.5% Step Time Lambda 13533500 270670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98256e+03 1.24688e+04 2.32561e+01 4.14945e+01 -9.14290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46099e+04 -1.53176e+04 -1.25840e+05 3.14859e+04 -9.43545e+04 Temperature Pressure (bar) Constr. rmsd 3.01178e+02 3.28110e+01 1.91649e-04 DD step 13533999 load imb.: force 18.4% Step Time Lambda 13534000 270680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76824e+03 1.24336e+04 2.12937e+01 5.48952e+01 -9.15867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49780e+04 -1.52127e+04 -1.26499e+05 3.12750e+04 -9.52244e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 -1.00537e+02 1.97254e-04 DD step 13534499 load imb.: force 19.4% Step Time Lambda 13534500 270690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92482e+03 1.25740e+04 2.81276e+01 5.60835e+01 -9.13248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52428e+04 -1.54063e+04 -1.26391e+05 3.16903e+04 -9.47005e+04 Temperature Pressure (bar) Constr. rmsd 3.03133e+02 -3.99215e+01 1.88007e-04 DD step 13534999 load imb.: force 20.4% Step Time Lambda 13535000 270700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06206e+03 1.23002e+04 3.41842e+01 4.77480e+01 -9.10359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46502e+04 -1.53492e+04 -1.25591e+05 3.15207e+04 -9.40704e+04 Temperature Pressure (bar) Constr. rmsd 3.01511e+02 -2.82662e+01 1.87590e-04 DD step 13535499 load imb.: force 22.2% Step Time Lambda 13535500 270710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90872e+03 1.22540e+04 4.85013e+01 7.00965e+01 -9.12129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49298e+04 -1.52203e+04 -1.26082e+05 3.10184e+04 -9.50632e+04 Temperature Pressure (bar) Constr. rmsd 2.96706e+02 3.03138e+01 1.99075e-04 DD step 13535999 load imb.: force 17.8% Step Time Lambda 13536000 270720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08939e+03 1.24065e+04 3.44496e+01 5.17178e+01 -9.14516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50699e+04 -1.55378e+04 -1.26477e+05 3.10050e+04 -9.54722e+04 Temperature Pressure (bar) Constr. rmsd 2.96578e+02 -1.18012e+02 1.99390e-04 DD step 13536499 load imb.: force 21.8% Step Time Lambda 13536500 270730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09362e+03 1.23153e+04 2.43902e+01 4.24717e+01 -9.09210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51259e+04 -1.53445e+04 -1.25916e+05 3.12194e+04 -9.46962e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 -1.00472e+02 1.92723e-04 DD step 13536999 load imb.: force 22.1% Step Time Lambda 13537000 270740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12261e+03 1.23444e+04 4.08265e+01 5.99067e+01 -9.15942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44350e+04 -1.53979e+04 -1.25859e+05 3.12525e+04 -9.46068e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 -5.01882e+01 1.92655e-04 DD step 13537499 load imb.: force 20.9% Step Time Lambda 13537500 270750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90962e+03 1.24852e+04 1.91534e+01 4.40017e+01 -9.10322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53727e+04 -1.54147e+04 -1.26362e+05 3.09448e+04 -9.54168e+04 Temperature Pressure (bar) Constr. rmsd 2.96002e+02 3.15048e+01 1.93042e-04 DD step 13537999 load imb.: force 18.3% Step Time Lambda 13538000 270760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09749e+03 1.24687e+04 2.71158e+01 4.24397e+01 -9.14652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54282e+04 -1.54559e+04 -1.26714e+05 3.15514e+04 -9.51622e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 -3.65774e+01 1.99977e-04 DD step 13538499 load imb.: force 18.2% Step Time Lambda 13538500 270770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19412e+03 1.22046e+04 1.64605e+01 5.45297e+01 -9.11371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50378e+04 -1.53644e+04 -1.26070e+05 3.16047e+04 -9.44649e+04 Temperature Pressure (bar) Constr. rmsd 3.02315e+02 -6.13838e+01 2.05523e-04 DD step 13538999 load imb.: force 21.0% Step Time Lambda 13539000 270780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94181e+03 1.22962e+04 2.04560e+01 5.65295e+01 -9.10914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50659e+04 -1.52435e+04 -1.26086e+05 3.12758e+04 -9.48100e+04 Temperature Pressure (bar) Constr. rmsd 2.99169e+02 2.85041e+01 2.00385e-04 DD step 13539499 load imb.: force 19.8% Step Time Lambda 13539500 270790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00438e+03 1.21881e+04 2.95084e+01 6.44955e+01 -9.06149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49930e+04 -1.51635e+04 -1.25485e+05 3.16330e+04 -9.38519e+04 Temperature Pressure (bar) Constr. rmsd 3.02585e+02 4.42734e+01 2.02404e-04 DD step 13539999 load imb.: force 18.2% Step Time Lambda 13540000 270800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09104e+03 1.24875e+04 2.95931e+01 7.26872e+01 -9.10743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48204e+04 -1.53682e+04 -1.25582e+05 3.17165e+04 -9.38657e+04 Temperature Pressure (bar) Constr. rmsd 3.03383e+02 -1.27791e+01 2.04717e-04 DD step 13540499 load imb.: force 21.5% Step Time Lambda 13540500 270810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12359e+03 1.21641e+04 2.13195e+01 4.99167e+01 -9.14888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41608e+04 -1.53289e+04 -1.25620e+05 3.14833e+04 -9.41363e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 -5.63068e+01 2.06106e-04 DD step 13540999 load imb.: force 19.3% Step Time Lambda 13541000 270820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07654e+03 1.23031e+04 3.84357e+01 4.51577e+01 -9.10963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53540e+04 -1.54838e+04 -1.26471e+05 3.17237e+04 -9.47471e+04 Temperature Pressure (bar) Constr. rmsd 3.03453e+02 6.41472e+01 1.90195e-04 DD step 13541499 load imb.: force 19.5% Step Time Lambda 13541500 270830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17538e+03 1.21993e+04 3.51738e+01 4.89740e+01 -9.13943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48408e+04 -1.52613e+04 -1.26038e+05 3.10971e+04 -9.49405e+04 Temperature Pressure (bar) Constr. rmsd 2.97459e+02 4.04329e+01 1.95860e-04 DD step 13541999 load imb.: force 20.1% Step Time Lambda 13542000 270840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02317e+03 1.23548e+04 2.78636e+01 5.29018e+01 -9.17222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45980e+04 -1.53835e+04 -1.26245e+05 3.21797e+04 -9.40652e+04 Temperature Pressure (bar) Constr. rmsd 3.07815e+02 -4.50531e+01 2.05512e-04 DD step 13542499 load imb.: force 20.3% Step Time Lambda 13542500 270850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06471e+03 1.22154e+04 2.98267e+01 6.74242e+01 -9.14021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46500e+04 -1.53440e+04 -1.26019e+05 3.12904e+04 -9.47284e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 -3.15881e+00 1.88536e-04 DD step 13542999 load imb.: force 18.5% Step Time Lambda 13543000 270860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02247e+03 1.22605e+04 3.42025e+01 3.44867e+01 -9.09100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52460e+04 -1.53170e+04 -1.26121e+05 3.08667e+04 -9.52548e+04 Temperature Pressure (bar) Constr. rmsd 2.95255e+02 -5.33265e+00 1.96417e-04 DD step 13543499 load imb.: force 20.2% Step Time Lambda 13543500 270870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15255e+03 1.22610e+04 2.27382e+01 5.75889e+01 -9.04497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51084e+04 -1.52824e+04 -1.25347e+05 3.12609e+04 -9.40858e+04 Temperature Pressure (bar) Constr. rmsd 2.99026e+02 2.79473e+01 2.08803e-04 DD step 13543999 load imb.: force 21.4% Step Time Lambda 13544000 270880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12726e+03 1.23339e+04 2.89797e+01 5.14979e+01 -9.14579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51054e+04 -1.52778e+04 -1.26299e+05 3.08056e+04 -9.54939e+04 Temperature Pressure (bar) Constr. rmsd 2.94670e+02 1.02107e+01 1.93484e-04 DD step 13544499 load imb.: force 18.1% Step Time Lambda 13544500 270890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00308e+03 1.22881e+04 2.98169e+01 5.27942e+01 -9.10372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52195e+04 -1.52932e+04 -1.26176e+05 3.13066e+04 -9.48695e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 -5.54066e+01 1.95496e-04 DD step 13544999 load imb.: force 18.9% Step Time Lambda 13545000 270900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25057e+03 1.23415e+04 2.35005e+01 6.42130e+01 -9.12614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42360e+04 -1.53350e+04 -1.25153e+05 3.13426e+04 -9.38100e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 -5.80199e+01 1.98724e-04 DD step 13545499 load imb.: force 18.4% Step Time Lambda 13545500 270910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13320e+03 1.22953e+04 3.35561e+01 5.25311e+01 -9.09721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55121e+04 -1.53612e+04 -1.26331e+05 3.12471e+04 -9.50837e+04 Temperature Pressure (bar) Constr. rmsd 2.98894e+02 5.46048e+00 1.96810e-04 DD step 13545999 load imb.: force 17.2% Step Time Lambda 13546000 270920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94156e+03 1.25102e+04 1.82708e+01 4.73554e+01 -9.09224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45057e+04 -1.53138e+04 -1.25224e+05 3.14552e+04 -9.37693e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 -1.57847e+01 1.93376e-04 DD step 13546499 load imb.: force 18.9% Step Time Lambda 13546500 270930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16022e+03 1.20363e+04 2.93146e+01 6.24057e+01 -9.11771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49204e+04 -1.51050e+04 -1.25914e+05 3.11744e+04 -9.47400e+04 Temperature Pressure (bar) Constr. rmsd 2.98199e+02 -3.98847e+00 1.95187e-04 DD step 13546999 load imb.: force 19.1% Step Time Lambda 13547000 270940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08746e+03 1.21177e+04 2.96682e+01 7.90281e+01 -9.06712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49833e+04 -1.51992e+04 -1.25540e+05 3.17399e+04 -9.37999e+04 Temperature Pressure (bar) Constr. rmsd 3.03608e+02 7.48840e-01 1.93263e-04 DD step 13547499 load imb.: force 17.4% Step Time Lambda 13547500 270950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10168e+03 1.22676e+04 2.22952e+01 6.18801e+01 -9.10005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50191e+04 -1.53506e+04 -1.25917e+05 3.08956e+04 -9.50211e+04 Temperature Pressure (bar) Constr. rmsd 2.95531e+02 -3.69159e+01 1.95966e-04 DD step 13547999 load imb.: force 18.0% Step Time Lambda 13548000 270960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08894e+03 1.20111e+04 3.56252e+01 6.21321e+01 -9.15145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45817e+04 -1.53524e+04 -1.26251e+05 3.11228e+04 -9.51281e+04 Temperature Pressure (bar) Constr. rmsd 2.97704e+02 -1.30768e-02 1.92241e-04 DD step 13548499 load imb.: force 17.5% Step Time Lambda 13548500 270970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04440e+03 1.19739e+04 2.09841e+01 5.68898e+01 -9.11994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51890e+04 -1.52515e+04 -1.26544e+05 3.14204e+04 -9.51234e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 1.24485e+02 1.97781e-04 DD step 13548999 load imb.: force 20.0% Step Time Lambda 13549000 270980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03070e+03 1.20906e+04 3.85648e+01 7.14313e+01 -9.13994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47060e+04 -1.51934e+04 -1.26068e+05 3.12720e+04 -9.47955e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 -1.14116e+01 2.08078e-04 DD step 13549499 load imb.: force 19.4% Step Time Lambda 13549500 270990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22087e+03 1.20361e+04 4.36660e+01 5.84843e+01 -9.19702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44508e+04 -1.51896e+04 -1.26251e+05 3.10205e+04 -9.52310e+04 Temperature Pressure (bar) Constr. rmsd 2.96726e+02 8.34856e+00 1.97420e-04 DD step 13549999 load imb.: force 21.4% Step Time Lambda 13550000 271000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28106e+03 1.21442e+04 2.73405e+01 8.38100e+01 -9.11611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51501e+04 -1.53827e+04 -1.26158e+05 3.19485e+04 -9.42090e+04 Temperature Pressure (bar) Constr. rmsd 3.05603e+02 3.74025e+01 2.17941e-04 DD step 13550499 load imb.: force 20.1% Step Time Lambda 13550500 271010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21738e+03 1.23213e+04 4.02416e+01 7.35275e+01 -9.14257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42272e+04 -1.51972e+04 -1.25198e+05 3.15787e+04 -9.36189e+04 Temperature Pressure (bar) Constr. rmsd 3.02066e+02 -6.70328e+01 1.97568e-04 DD step 13550999 load imb.: force 20.7% Step Time Lambda 13551000 271020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17743e+03 1.23446e+04 3.80553e+01 5.27755e+01 -9.16705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50874e+04 -1.54393e+04 -1.26584e+05 3.13712e+04 -9.52131e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 -9.40699e+01 2.04432e-04 DD step 13551499 load imb.: force 19.2% Step Time Lambda 13551500 271030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09652e+03 1.22348e+04 2.63382e+01 4.48312e+01 -9.14100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.52851e+04 -1.25654e+05 3.12667e+04 -9.43875e+04 Temperature Pressure (bar) Constr. rmsd 2.99081e+02 -3.30777e+01 1.85716e-04 DD step 13551999 load imb.: force 19.1% Step Time Lambda 13552000 271040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07600e+03 1.20549e+04 2.06835e+01 4.55943e+01 -9.16518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51363e+04 -1.51880e+04 -1.26779e+05 3.12941e+04 -9.54848e+04 Temperature Pressure (bar) Constr. rmsd 2.99344e+02 8.78583e+01 1.98676e-04 DD step 13552499 load imb.: force 17.5% Step Time Lambda 13552500 271050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87099e+03 1.23507e+04 4.25104e+01 5.62360e+01 -9.11928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47417e+04 -1.52597e+04 -1.25874e+05 3.13627e+04 -9.45111e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 4.21560e+01 2.06070e-04 DD step 13552999 load imb.: force 21.4% Step Time Lambda 13553000 271060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20811e+03 1.22995e+04 4.10353e+01 6.84188e+01 -9.10307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52608e+04 -1.53515e+04 -1.26026e+05 3.14112e+04 -9.46147e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 5.43557e+01 2.05649e-04 DD step 13553499 load imb.: force 19.2% Step Time Lambda 13553500 271070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14910e+03 1.22284e+04 3.23908e+01 5.03915e+01 -9.08719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53803e+04 -1.53635e+04 -1.26155e+05 3.15974e+04 -9.45581e+04 Temperature Pressure (bar) Constr. rmsd 3.02245e+02 -2.96787e+00 2.01569e-04 DD step 13553999 load imb.: force 19.1% Step Time Lambda 13554000 271080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11581e+03 1.23918e+04 2.51513e+01 7.30309e+01 -9.07584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52730e+04 -1.53042e+04 -1.25730e+05 3.14348e+04 -9.42949e+04 Temperature Pressure (bar) Constr. rmsd 3.00689e+02 7.21841e+01 1.89773e-04 DD step 13554499 load imb.: force 20.5% Step Time Lambda 13554500 271090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11503e+03 1.23897e+04 2.19715e+01 6.89531e+01 -9.13893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45608e+04 -1.52584e+04 -1.25613e+05 3.17222e+04 -9.38907e+04 Temperature Pressure (bar) Constr. rmsd 3.03439e+02 -4.58191e+01 2.14114e-04 DD step 13554999 load imb.: force 17.6% Step Time Lambda 13555000 271100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05526e+03 1.20552e+04 1.85760e+01 6.33906e+01 -9.11463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44817e+04 -1.51728e+04 -1.25608e+05 3.17974e+04 -9.38111e+04 Temperature Pressure (bar) Constr. rmsd 3.04158e+02 5.97211e+01 1.96284e-04 DD step 13555499 load imb.: force 18.8% Step Time Lambda 13555500 271110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16326e+03 1.21428e+04 2.06938e+01 7.35123e+01 -9.09099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47850e+04 -1.51302e+04 -1.25425e+05 3.14144e+04 -9.40106e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 3.23657e+01 1.89979e-04 DD step 13555999 load imb.: force 19.0% Step Time Lambda 13556000 271120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91490e+03 1.21463e+04 2.84550e+01 5.64076e+01 -9.15074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44877e+04 -1.51785e+04 -1.26028e+05 3.19769e+04 -9.40506e+04 Temperature Pressure (bar) Constr. rmsd 3.05875e+02 -6.90101e+01 1.98592e-04 DD step 13556499 load imb.: force 17.3% Step Time Lambda 13556500 271130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24641e+03 1.23235e+04 2.47013e+01 3.85993e+01 -9.10108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48174e+04 -1.52762e+04 -1.25471e+05 3.15143e+04 -9.39568e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 -2.93354e+01 1.98136e-04 DD step 13556999 load imb.: force 18.6% Step Time Lambda 13557000 271140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08144e+03 1.22903e+04 2.69189e+01 5.98535e+01 -9.13556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45747e+04 -1.52746e+04 -1.25746e+05 3.15930e+04 -9.41534e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 -6.16256e+01 2.07834e-04 DD step 13557499 load imb.: force 16.3% Step Time Lambda 13557500 271150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13192e+03 1.23760e+04 2.39883e+01 5.59120e+01 -9.07925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51467e+04 -1.53475e+04 -1.25699e+05 3.13448e+04 -9.43542e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 -4.73438e+01 1.91025e-04 DD step 13557999 load imb.: force 18.8% Step Time Lambda 13558000 271160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16097e+03 1.22970e+04 3.34638e+01 6.26452e+01 -9.17301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50812e+04 -1.52909e+04 -1.26548e+05 3.11524e+04 -9.53957e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 1.29823e+02 1.84395e-04 DD step 13558499 load imb.: force 17.2% Step Time Lambda 13558500 271170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04307e+03 1.22581e+04 3.30220e+01 5.34726e+01 -9.06554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47895e+04 -1.52300e+04 -1.25287e+05 3.11472e+04 -9.41401e+04 Temperature Pressure (bar) Constr. rmsd 2.97938e+02 2.45392e+01 1.93707e-04 DD step 13558999 load imb.: force 19.7% Step Time Lambda 13559000 271180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99295e+03 1.23325e+04 3.53363e+01 5.47593e+01 -9.09075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51891e+04 -1.52861e+04 -1.25967e+05 3.09799e+04 -9.49872e+04 Temperature Pressure (bar) Constr. rmsd 2.96338e+02 1.35445e+00 1.89008e-04 DD step 13559499 load imb.: force 20.2% Step Time Lambda 13559500 271190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05373e+03 1.23212e+04 3.83034e+01 7.74359e+01 -9.09267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51182e+04 -1.53331e+04 -1.25887e+05 3.10967e+04 -9.47906e+04 Temperature Pressure (bar) Constr. rmsd 2.97455e+02 1.33741e+01 1.88399e-04 DD step 13559999 load imb.: force 17.7% Step Time Lambda 13560000 271200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03445e+03 1.22573e+04 2.51365e+01 6.03285e+01 -9.13152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43435e+04 -1.51882e+04 -1.25470e+05 3.14576e+04 -9.40121e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 -4.18976e+01 1.96453e-04 DD step 13560499 load imb.: force 20.0% Step Time Lambda 13560500 271210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98770e+03 1.21830e+04 2.29228e+01 7.57444e+01 -9.10909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43736e+04 -1.51271e+04 -1.25322e+05 3.14952e+04 -9.38270e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 -6.35740e+00 1.91375e-04 DD step 13560999 load imb.: force 19.6% Step Time Lambda 13561000 271220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07515e+03 1.22579e+04 4.10822e+01 7.35841e+01 -9.08649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49232e+04 -1.52834e+04 -1.25624e+05 3.16836e+04 -9.39402e+04 Temperature Pressure (bar) Constr. rmsd 3.03069e+02 -1.95234e-01 1.91353e-04 DD step 13561499 load imb.: force 18.5% Step Time Lambda 13561500 271230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93389e+03 1.22007e+04 3.16605e+01 3.82229e+01 -9.09136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49426e+04 -1.52160e+04 -1.25868e+05 3.15263e+04 -9.43413e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 -3.28064e+01 1.97628e-04 DD step 13561999 load imb.: force 20.1% Step Time Lambda 13562000 271240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05789e+03 1.21279e+04 2.76948e+01 7.15581e+01 -9.19124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42701e+04 -1.52239e+04 -1.26121e+05 3.08757e+04 -9.52456e+04 Temperature Pressure (bar) Constr. rmsd 2.95341e+02 5.04288e+01 1.91593e-04 DD step 13562499 load imb.: force 20.5% Step Time Lambda 13562500 271250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15753e+03 1.23375e+04 4.11950e+01 5.28060e+01 -9.12312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46684e+04 -1.53741e+04 -1.25685e+05 3.09256e+04 -9.47590e+04 Temperature Pressure (bar) Constr. rmsd 2.95819e+02 2.21688e+01 1.89861e-04 DD step 13562999 load imb.: force 18.1% Step Time Lambda 13563000 271260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20581e+03 1.21714e+04 5.27624e+01 6.06164e+01 -9.10953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42086e+04 -1.51270e+04 -1.24940e+05 3.10783e+04 -9.38621e+04 Temperature Pressure (bar) Constr. rmsd 2.97279e+02 -8.43079e+01 1.96032e-04 DD step 13563499 load imb.: force 16.7% Step Time Lambda 13563500 271270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92505e+03 1.23800e+04 4.64622e+01 4.58155e+01 -9.06738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49895e+04 -1.52813e+04 -1.25547e+05 3.17658e+04 -9.37814e+04 Temperature Pressure (bar) Constr. rmsd 3.03856e+02 -5.02027e+01 1.97692e-04 DD step 13563999 load imb.: force 18.9% Step Time Lambda 13564000 271280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91109e+03 1.22321e+04 2.97122e+01 5.62208e+01 -9.12773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52713e+04 -1.52706e+04 -1.26590e+05 3.16162e+04 -9.49740e+04 Temperature Pressure (bar) Constr. rmsd 3.02424e+02 1.06662e+02 2.05876e-04 DD step 13564499 load imb.: force 18.8% Step Time Lambda 13564500 271290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95064e+03 1.23435e+04 4.33967e+01 5.56771e+01 -9.12393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54112e+04 -1.51723e+04 -1.26430e+05 3.14916e+04 -9.49380e+04 Temperature Pressure (bar) Constr. rmsd 3.01233e+02 6.72272e+00 1.95575e-04 DD step 13564999 load imb.: force 17.6% Step Time Lambda 13565000 271300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08980e+03 1.21845e+04 2.70066e+01 3.61784e+01 -9.14533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54082e+04 -1.51798e+04 -1.26704e+05 3.15866e+04 -9.51172e+04 Temperature Pressure (bar) Constr. rmsd 3.02141e+02 2.32577e+01 2.02804e-04 DD step 13565499 load imb.: force 18.1% Step Time Lambda 13565500 271310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23592e+03 1.21852e+04 4.47160e+01 6.88864e+01 -9.09145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46289e+04 -1.52685e+04 -1.25277e+05 3.13549e+04 -9.39223e+04 Temperature Pressure (bar) Constr. rmsd 2.99925e+02 -2.09703e+01 1.86556e-04 DD step 13565999 load imb.: force 16.9% Step Time Lambda 13566000 271320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17557e+03 1.22076e+04 3.17251e+01 6.57471e+01 -9.11749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45926e+04 -1.53240e+04 -1.25611e+05 3.13923e+04 -9.42185e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 8.77285e+01 2.05434e-04 DD step 13566499 load imb.: force 20.3% Step Time Lambda 13566500 271330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15959e+03 1.23544e+04 2.41747e+01 6.71087e+01 -9.10860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51899e+04 -1.53261e+04 -1.25997e+05 3.14531e+04 -9.45437e+04 Temperature Pressure (bar) Constr. rmsd 3.00864e+02 -8.28197e+01 2.01000e-04 DD step 13566999 load imb.: force 20.4% Step Time Lambda 13567000 271340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00103e+03 1.24270e+04 2.79846e+01 5.33353e+01 -9.12561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49255e+04 -1.52970e+04 -1.25969e+05 3.16443e+04 -9.43250e+04 Temperature Pressure (bar) Constr. rmsd 3.02693e+02 3.06806e+01 1.98564e-04 DD step 13567499 load imb.: force 19.1% Step Time Lambda 13567500 271350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16099e+03 1.22701e+04 2.03525e+01 6.70576e+01 -9.09475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49084e+04 -1.53169e+04 -1.25654e+05 3.12530e+04 -9.44013e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 -3.84998e+01 1.92738e-04 DD step 13567999 load imb.: force 20.7% Step Time Lambda 13568000 271360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98971e+03 1.24281e+04 3.87122e+01 8.04738e+01 -9.13331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46064e+04 -1.52770e+04 -1.25679e+05 3.15749e+04 -9.41045e+04 Temperature Pressure (bar) Constr. rmsd 3.02030e+02 -1.03900e+01 1.89496e-04 DD step 13568499 load imb.: force 19.4% Step Time Lambda 13568500 271370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93292e+03 1.23664e+04 3.31454e+01 5.96577e+01 -9.11944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48977e+04 -1.51996e+04 -1.25900e+05 3.14895e+04 -9.44101e+04 Temperature Pressure (bar) Constr. rmsd 3.01212e+02 5.79560e+00 2.08635e-04 DD step 13568999 load imb.: force 18.7% Step Time Lambda 13569000 271380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92099e+03 1.22977e+04 3.71598e+01 5.52871e+01 -9.08922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53808e+04 -1.53994e+04 -1.26361e+05 3.13596e+04 -9.50017e+04 Temperature Pressure (bar) Constr. rmsd 2.99970e+02 7.99593e+00 1.86813e-04 DD step 13569499 load imb.: force 22.2% Step Time Lambda 13569500 271390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94377e+03 1.21562e+04 4.45681e+01 6.01105e+01 -9.12996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48223e+04 -1.51545e+04 -1.26072e+05 3.16747e+04 -9.43971e+04 Temperature Pressure (bar) Constr. rmsd 3.02984e+02 5.55435e+00 1.91299e-04 DD step 13569999 load imb.: force 18.1% Step Time Lambda 13570000 271400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13901e+03 1.23744e+04 1.62287e+01 6.27903e+01 -9.11281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42215e+04 -1.53068e+04 -1.25064e+05 3.13228e+04 -9.37412e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 -3.77345e+01 2.02442e-04 DD step 13570499 load imb.: force 21.0% Step Time Lambda 13570500 271410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10216e+03 1.22535e+04 3.39356e+01 6.17442e+01 -9.09838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49131e+04 -1.52309e+04 -1.25676e+05 3.16041e+04 -9.40724e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 -5.38374e+01 1.98737e-04 DD step 13570999 load imb.: force 18.2% Step Time Lambda 13571000 271420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05052e+03 1.21098e+04 3.64172e+01 6.00767e+01 -9.09131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50393e+04 -1.52166e+04 -1.25912e+05 3.12382e+04 -9.46740e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 1.15512e+01 1.91241e-04 DD step 13571499 load imb.: force 17.7% Step Time Lambda 13571500 271430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96649e+03 1.25360e+04 2.16712e+01 7.25714e+01 -9.06312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50189e+04 -1.53358e+04 -1.25389e+05 3.12619e+04 -9.41273e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 -6.62904e+01 1.93170e-04 DD step 13571999 load imb.: force 19.6% Step Time Lambda 13572000 271440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94417e+03 1.22508e+04 3.17363e+01 4.76270e+01 -9.09503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46622e+04 -1.51216e+04 -1.25460e+05 3.14386e+04 -9.40212e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 -8.92324e+01 1.84116e-04 DD step 13572499 load imb.: force 17.6% Step Time Lambda 13572500 271450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08650e+03 1.23059e+04 2.33185e+01 7.80589e+01 -9.13093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47671e+04 -1.51723e+04 -1.25755e+05 3.11037e+04 -9.46512e+04 Temperature Pressure (bar) Constr. rmsd 2.97522e+02 -4.44975e+01 1.90395e-04 DD step 13572999 load imb.: force 18.5% Step Time Lambda 13573000 271460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26261e+03 1.22695e+04 3.04797e+01 4.90998e+01 -9.13281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48774e+04 -1.53318e+04 -1.25926e+05 3.13427e+04 -9.45829e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 -3.09795e+01 1.93771e-04 DD step 13573499 load imb.: force 19.4% Step Time Lambda 13573500 271470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97784e+03 1.22980e+04 3.34700e+01 6.79477e+01 -9.10837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41096e+04 -1.51126e+04 -1.24929e+05 3.13788e+04 -9.35498e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 -1.02045e+02 1.87465e-04 DD step 13573999 load imb.: force 21.3% Step Time Lambda 13574000 271480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00480e+03 1.20604e+04 2.85914e+01 5.33235e+01 -9.08795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40354e+04 -1.50432e+04 -1.24811e+05 3.11689e+04 -9.36420e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 2.20834e+01 1.95159e-04 DD step 13574499 load imb.: force 18.3% Step Time Lambda 13574500 271490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05724e+03 1.22341e+04 4.70735e+01 4.94095e+01 -9.13035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50569e+04 -1.52373e+04 -1.26210e+05 3.16136e+04 -9.45962e+04 Temperature Pressure (bar) Constr. rmsd 3.02399e+02 -6.88434e+00 1.99100e-04 DD step 13574999 load imb.: force 20.0% Step Time Lambda 13575000 271500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96137e+03 1.22545e+04 4.55119e+01 3.36035e+01 -9.11878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44835e+04 -1.51758e+04 -1.25552e+05 3.15850e+04 -9.39672e+04 Temperature Pressure (bar) Constr. rmsd 3.02125e+02 -2.07888e+01 1.97731e-04 DD step 13575499 load imb.: force 18.7% Step Time Lambda 13575500 271510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08736e+03 1.21984e+04 3.06848e+01 4.78283e+01 -9.12741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45212e+04 -1.51993e+04 -1.25630e+05 3.15520e+04 -9.40782e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 -2.49915e+01 1.90290e-04 DD step 13575999 load imb.: force 20.5% Step Time Lambda 13576000 271520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02503e+03 1.23909e+04 3.93347e+01 5.54602e+01 -9.16583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49580e+04 -1.52429e+04 -1.26348e+05 3.18553e+04 -9.44931e+04 Temperature Pressure (bar) Constr. rmsd 3.04712e+02 -2.81992e+01 1.96779e-04 DD step 13576499 load imb.: force 16.2% Step Time Lambda 13576500 271530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92590e+03 1.23636e+04 5.05367e+01 6.45896e+01 -9.09919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50161e+04 -1.51767e+04 -1.25780e+05 3.11138e+04 -9.46662e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 -7.42401e+01 1.94730e-04 DD step 13576999 load imb.: force 21.0% Step Time Lambda 13577000 271540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27050e+03 1.22741e+04 3.37869e+01 6.78775e+01 -9.13276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53338e+04 -1.53372e+04 -1.26352e+05 3.14672e+04 -9.48850e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 -7.32995e+00 1.94724e-04 DD step 13577499 load imb.: force 17.7% Step Time Lambda 13577500 271550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00872e+03 1.21331e+04 2.12756e+01 7.48309e+01 -9.13658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46078e+04 -1.52442e+04 -1.25980e+05 3.13681e+04 -9.46117e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 9.59537e+01 1.87928e-04 DD step 13577999 load imb.: force 18.0% Step Time Lambda 13578000 271560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13993e+03 1.24362e+04 3.15040e+01 7.65469e+01 -9.09044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49593e+04 -1.55088e+04 -1.25688e+05 3.11508e+04 -9.45376e+04 Temperature Pressure (bar) Constr. rmsd 2.97973e+02 -1.02108e+02 1.99083e-04 DD step 13578499 load imb.: force 20.6% Step Time Lambda 13578500 271570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98259e+03 1.23605e+04 2.12395e+01 6.66829e+01 -9.16575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44146e+04 -1.52486e+04 -1.25890e+05 3.14699e+04 -9.44199e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 -6.11844e+01 1.95082e-04 DD step 13578999 load imb.: force 17.8% Step Time Lambda 13579000 271580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11219e+03 1.23642e+04 2.80716e+01 6.65036e+01 -9.12742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51404e+04 -1.53129e+04 -1.26157e+05 3.16063e+04 -9.45505e+04 Temperature Pressure (bar) Constr. rmsd 3.02329e+02 2.44857e+01 2.02626e-04 DD step 13579499 load imb.: force 17.7% Step Time Lambda 13579500 271590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88404e+03 1.23675e+04 3.81567e+01 6.84937e+01 -9.05479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48787e+04 -1.52537e+04 -1.25322e+05 3.14039e+04 -9.39182e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 -4.92826e+01 1.93803e-04 DD step 13579999 load imb.: force 20.0% Step Time Lambda 13580000 271600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08629e+03 1.20817e+04 3.97778e+01 5.94130e+01 -9.08911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41478e+04 -1.51265e+04 -1.24898e+05 3.09221e+04 -9.39762e+04 Temperature Pressure (bar) Constr. rmsd 2.95785e+02 2.77567e+01 1.93460e-04 DD step 13580499 load imb.: force 18.8% Step Time Lambda 13580500 271610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15218e+03 1.23023e+04 2.36464e+01 5.78136e+01 -9.09649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48696e+04 -1.52026e+04 -1.25501e+05 3.13845e+04 -9.41166e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -6.10287e+00 1.95752e-04 DD step 13580999 load imb.: force 21.8% Step Time Lambda 13581000 271620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20138e+03 1.23129e+04 2.26596e+01 5.98736e+01 -9.12501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50380e+04 -1.53250e+04 -1.26016e+05 3.10229e+04 -9.49934e+04 Temperature Pressure (bar) Constr. rmsd 2.96749e+02 7.71761e+01 2.01405e-04 DD step 13581499 load imb.: force 19.7% Step Time Lambda 13581500 271630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11980e+03 1.21171e+04 3.95920e+01 7.53833e+01 -9.13850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48228e+04 -1.51969e+04 -1.26053e+05 3.12635e+04 -9.47893e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 -1.06171e+01 1.81520e-04 DD step 13581999 load imb.: force 19.7% Step Time Lambda 13582000 271640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22878e+03 1.21261e+04 5.33982e+01 5.70523e+01 -9.09292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44916e+04 -1.53250e+04 -1.25280e+05 3.09929e+04 -9.42875e+04 Temperature Pressure (bar) Constr. rmsd 2.96462e+02 -1.24127e+02 1.88131e-04 DD step 13582499 load imb.: force 20.9% Step Time Lambda 13582500 271650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08413e+03 1.22537e+04 3.11699e+01 7.90781e+01 -9.14057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47145e+04 -1.53684e+04 -1.26040e+05 3.15697e+04 -9.44708e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 -1.50233e+02 1.91557e-04 DD step 13582999 load imb.: force 21.3% Step Time Lambda 13583000 271660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96144e+03 1.22483e+04 2.48973e+01 8.64327e+01 -9.11524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50682e+04 -1.52831e+04 -1.26183e+05 3.13559e+04 -9.48269e+04 Temperature Pressure (bar) Constr. rmsd 2.99934e+02 6.97894e+01 1.95894e-04 DD step 13583499 load imb.: force 18.8% Step Time Lambda 13583500 271670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28845e+03 1.20957e+04 2.45641e+01 6.30530e+01 -9.09678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43136e+04 -1.52981e+04 -1.25108e+05 3.14253e+04 -9.36824e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 5.72129e+01 2.00080e-04 DD step 13583999 load imb.: force 17.9% Step Time Lambda 13584000 271680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07128e+03 1.21810e+04 3.82872e+01 5.63094e+01 -9.14465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45990e+04 -1.53401e+04 -1.26039e+05 3.15018e+04 -9.45370e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 -5.79849e+01 2.00324e-04 DD step 13584499 load imb.: force 18.4% Step Time Lambda 13584500 271690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29621e+03 1.21409e+04 4.98179e+01 7.56226e+01 -9.10547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43276e+04 -1.52285e+04 -1.25048e+05 3.13600e+04 -9.36882e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 -8.43542e+01 1.91101e-04 DD step 13584999 load imb.: force 19.8% Step Time Lambda 13585000 271700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01080e+03 1.21975e+04 4.66655e+01 7.69350e+01 -9.09384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48924e+04 -1.51929e+04 -1.25692e+05 3.12705e+04 -9.44213e+04 Temperature Pressure (bar) Constr. rmsd 2.99117e+02 -7.24627e+00 1.96632e-04 DD step 13585499 load imb.: force 19.5% Step Time Lambda 13585500 271710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11952e+03 1.21891e+04 2.70690e+01 5.26789e+01 -9.14638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45429e+04 -1.53788e+04 -1.25997e+05 3.15686e+04 -9.44285e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 1.39792e+01 1.99688e-04 DD step 13585999 load imb.: force 22.2% Step Time Lambda 13586000 271720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28508e+03 1.22445e+04 3.25555e+01 5.17218e+01 -9.13650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54715e+04 -1.53145e+04 -1.26537e+05 3.14730e+04 -9.50641e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 6.85329e+01 2.03733e-04 DD step 13586499 load imb.: force 17.6% Step Time Lambda 13586500 271730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12888e+03 1.22779e+04 3.39596e+01 5.42027e+01 -9.13021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50235e+04 -1.53776e+04 -1.26208e+05 3.16199e+04 -9.45885e+04 Temperature Pressure (bar) Constr. rmsd 3.02460e+02 -2.64439e+01 2.05313e-04 DD step 13586999 load imb.: force 18.9% Step Time Lambda 13587000 271740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36213e+03 1.21251e+04 4.69873e+01 8.46358e+01 -9.13708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47242e+04 -1.53568e+04 -1.25833e+05 3.11559e+04 -9.46770e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 -4.31346e+01 1.99628e-04 DD step 13587499 load imb.: force 17.9% Step Time Lambda 13587500 271750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26048e+03 1.21815e+04 1.95103e+01 6.84761e+01 -9.17742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48767e+04 -1.52727e+04 -1.26394e+05 3.14890e+04 -9.49046e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 6.72482e+00 1.98064e-04 DD step 13587999 load imb.: force 19.9% Step Time Lambda 13588000 271760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21693e+03 1.19408e+04 4.13439e+01 5.39541e+01 -9.11145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44476e+04 -1.51146e+04 -1.25424e+05 3.11097e+04 -9.43140e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 -2.27970e+01 1.95883e-04 DD step 13588499 load imb.: force 18.0% Step Time Lambda 13588500 271770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16246e+03 1.22197e+04 2.53724e+01 6.30855e+01 -9.14400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43124e+04 -1.53500e+04 -1.25632e+05 3.14921e+04 -9.41396e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 6.57380e+01 2.00452e-04 DD step 13588999 load imb.: force 17.8% Step Time Lambda 13589000 271780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13944e+03 1.23005e+04 2.34747e+01 5.13788e+01 -9.07412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48660e+04 -1.54044e+04 -1.25497e+05 3.16901e+04 -9.38067e+04 Temperature Pressure (bar) Constr. rmsd 3.03132e+02 5.58579e+01 1.85826e-04 DD step 13589499 load imb.: force 19.2% Step Time Lambda 13589500 271790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22353e+03 1.20714e+04 3.83629e+01 6.20237e+01 -9.08548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44235e+04 -1.51271e+04 -1.25010e+05 3.14216e+04 -9.35884e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 2.29109e+01 2.06651e-04 DD step 13589999 load imb.: force 19.3% Step Time Lambda 13590000 271800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14982e+03 1.20662e+04 2.68299e+01 7.67260e+01 -9.08614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45435e+04 -1.52064e+04 -1.25292e+05 3.10555e+04 -9.42361e+04 Temperature Pressure (bar) Constr. rmsd 2.97061e+02 5.12531e+01 1.95161e-04 DD step 13590499 load imb.: force 19.4% Step Time Lambda 13590500 271810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96724e+03 1.21999e+04 4.73604e+01 8.29692e+01 -9.14398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46682e+04 -1.52360e+04 -1.26047e+05 3.16377e+04 -9.44088e+04 Temperature Pressure (bar) Constr. rmsd 3.02630e+02 -5.08861e+01 1.97487e-04 DD step 13590999 load imb.: force 19.5% Step Time Lambda 13591000 271820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15112e+03 1.22001e+04 3.11510e+01 6.41042e+01 -9.15781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44907e+04 -1.51488e+04 -1.25771e+05 3.12073e+04 -9.45639e+04 Temperature Pressure (bar) Constr. rmsd 2.98513e+02 -7.27443e+01 1.94477e-04 DD step 13591499 load imb.: force 19.5% Step Time Lambda 13591500 271830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21587e+03 1.22830e+04 3.16385e+01 6.36692e+01 -9.11020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45472e+04 -1.54116e+04 -1.25467e+05 3.12156e+04 -9.42511e+04 Temperature Pressure (bar) Constr. rmsd 2.98592e+02 -8.44131e+00 1.94633e-04 DD step 13591999 load imb.: force 19.4% Step Time Lambda 13592000 271840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12438e+03 1.25057e+04 2.58270e+01 8.38546e+01 -9.10514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49075e+04 -1.54046e+04 -1.25624e+05 3.14583e+04 -9.41655e+04 Temperature Pressure (bar) Constr. rmsd 3.00914e+02 -2.67921e-01 2.07869e-04 DD step 13592499 load imb.: force 20.2% Step Time Lambda 13592500 271850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31436e+03 1.21507e+04 2.40626e+01 4.93702e+01 -9.16080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51799e+04 -1.52309e+04 -1.26480e+05 3.19852e+04 -9.44951e+04 Temperature Pressure (bar) Constr. rmsd 3.05954e+02 1.05620e+02 1.99636e-04 DD step 13592999 load imb.: force 19.5% Step Time Lambda 13593000 271860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98068e+03 1.22978e+04 3.57378e+01 6.34548e+01 -9.11361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52469e+04 -1.53973e+04 -1.26403e+05 3.09367e+04 -9.54659e+04 Temperature Pressure (bar) Constr. rmsd 2.95924e+02 3.84879e+00 1.98610e-04 DD step 13593499 load imb.: force 19.5% Step Time Lambda 13593500 271870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10480e+03 1.24153e+04 2.10334e+01 6.50551e+01 -9.17334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51548e+04 -1.53869e+04 -1.26669e+05 3.11762e+04 -9.54928e+04 Temperature Pressure (bar) Constr. rmsd 2.98215e+02 2.42936e+01 1.87046e-04 DD step 13593999 load imb.: force 21.0% Step Time Lambda 13594000 271880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19808e+03 1.24535e+04 2.16256e+01 4.93636e+01 -9.17681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44675e+04 -1.54208e+04 -1.25934e+05 3.16608e+04 -9.42730e+04 Temperature Pressure (bar) Constr. rmsd 3.02851e+02 -5.68616e+01 1.95684e-04 DD step 13594499 load imb.: force 16.7% Step Time Lambda 13594500 271890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96502e+03 1.23661e+04 3.16191e+01 7.81742e+01 -9.13660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47496e+04 -1.52445e+04 -1.25919e+05 3.13535e+04 -9.45657e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 8.81137e+00 1.94647e-04 DD step 13594999 load imb.: force 18.8% Step Time Lambda 13595000 271900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05455e+03 1.20532e+04 2.02316e+01 7.03329e+01 -9.09683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48839e+04 -1.51670e+04 -1.25821e+05 3.12795e+04 -9.45413e+04 Temperature Pressure (bar) Constr. rmsd 2.99204e+02 -4.03281e+01 1.90111e-04 DD step 13595499 load imb.: force 20.0% Step Time Lambda 13595500 271910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06394e+03 1.22626e+04 2.76888e+01 7.35647e+01 -9.07156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50882e+04 -1.52961e+04 -1.25672e+05 3.12036e+04 -9.44685e+04 Temperature Pressure (bar) Constr. rmsd 2.98478e+02 8.00148e+01 1.93153e-04 DD step 13595999 load imb.: force 19.8% Step Time Lambda 13596000 271920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16801e+03 1.21074e+04 3.04399e+01 6.99089e+01 -9.09951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49981e+04 -1.51954e+04 -1.25813e+05 3.15983e+04 -9.42145e+04 Temperature Pressure (bar) Constr. rmsd 3.02253e+02 -5.11155e+00 2.02542e-04 DD step 13596499 load imb.: force 21.0% Step Time Lambda 13596500 271930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23630e+03 1.20730e+04 4.47885e+01 7.66128e+01 -9.09797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49706e+04 -1.52787e+04 -1.25798e+05 3.10248e+04 -9.47735e+04 Temperature Pressure (bar) Constr. rmsd 2.96767e+02 8.89445e+01 2.08560e-04 DD step 13596999 load imb.: force 19.8% Step Time Lambda 13597000 271940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03420e+03 1.21106e+04 3.06606e+01 5.32948e+01 -9.15939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46262e+04 -1.51915e+04 -1.26183e+05 3.15286e+04 -9.46542e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 4.76163e+01 2.07440e-04 DD step 13597499 load imb.: force 21.2% Step Time Lambda 13597500 271950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29375e+03 1.21201e+04 3.19507e+01 4.83100e+01 -9.13877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42826e+04 -1.52810e+04 -1.25457e+05 3.15454e+04 -9.39118e+04 Temperature Pressure (bar) Constr. rmsd 3.01747e+02 -6.85482e+01 1.93040e-04 DD step 13597999 load imb.: force 19.9% Step Time Lambda 13598000 271960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29929e+03 1.23020e+04 4.65059e+01 7.98995e+01 -9.12738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47871e+04 -1.53045e+04 -1.25638e+05 3.14597e+04 -9.41780e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 -6.35226e+01 1.90162e-04 DD step 13598499 load imb.: force 21.3% Step Time Lambda 13598500 271970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98640e+03 1.20171e+04 2.45597e+01 5.32395e+01 -9.12238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47172e+04 -1.51864e+04 -1.26046e+05 3.16767e+04 -9.43695e+04 Temperature Pressure (bar) Constr. rmsd 3.03003e+02 2.91092e+01 1.92370e-04 DD step 13598999 load imb.: force 26.2% Step Time Lambda 13599000 271980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10326e+03 1.24662e+04 4.88124e+01 6.21943e+01 -9.14518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49162e+04 -1.52650e+04 -1.25953e+05 3.11103e+04 -9.48422e+04 Temperature Pressure (bar) Constr. rmsd 2.97585e+02 5.20219e+01 1.87933e-04 DD step 13599499 load imb.: force 21.4% Step Time Lambda 13599500 271990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06082e+03 1.21360e+04 2.81457e+01 7.47007e+01 -9.14920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44821e+04 -1.52100e+04 -1.25884e+05 3.14841e+04 -9.44004e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 -6.16379e+01 1.99498e-04 DD step 13599999 load imb.: force 19.0% Step Time Lambda 13600000 272000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20228e+03 1.22899e+04 2.51785e+01 7.84431e+01 -9.09915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53664e+04 -1.54084e+04 -1.26170e+05 3.11962e+04 -9.49743e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 3.30982e+01 2.00330e-04 DD step 13600499 load imb.: force 19.8% Step Time Lambda 13600500 272010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05661e+03 1.23889e+04 3.74400e+01 8.40629e+01 -9.12761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45643e+04 -1.53988e+04 -1.25672e+05 3.12890e+04 -9.43832e+04 Temperature Pressure (bar) Constr. rmsd 2.99295e+02 -9.77520e+01 1.95704e-04 DD step 13600999 load imb.: force 19.8% Step Time Lambda 13601000 272020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11455e+03 1.20415e+04 3.36398e+01 7.60455e+01 -9.17388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40487e+04 -1.51264e+04 -1.25648e+05 3.14913e+04 -9.41569e+04 Temperature Pressure (bar) Constr. rmsd 3.01230e+02 -3.34319e+01 1.95174e-04 DD step 13601499 load imb.: force 17.5% Step Time Lambda 13601500 272030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99615e+03 1.22015e+04 3.38242e+01 7.45785e+01 -9.06150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50477e+04 -1.52065e+04 -1.25563e+05 3.14952e+04 -9.40679e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 3.27690e+01 2.05671e-04 DD step 13601999 load imb.: force 19.9% Step Time Lambda 13602000 272040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34583e+03 1.21868e+04 2.66672e+01 1.04123e+02 -9.15598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48548e+04 -1.54842e+04 -1.26235e+05 3.10232e+04 -9.52123e+04 Temperature Pressure (bar) Constr. rmsd 2.96752e+02 -5.59113e+01 1.81753e-04 DD step 13602499 load imb.: force 19.5% Step Time Lambda 13602500 272050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14916e+03 1.21793e+04 3.14718e+01 5.16407e+01 -9.15748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48754e+04 -1.52107e+04 -1.26249e+05 3.13489e+04 -9.49003e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 3.03473e+01 2.00499e-04 DD step 13602999 load imb.: force 19.9% Step Time Lambda 13603000 272060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09356e+03 1.23679e+04 3.38791e+01 5.21086e+01 -9.08763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47125e+04 -1.52160e+04 -1.25257e+05 3.12374e+04 -9.40199e+04 Temperature Pressure (bar) Constr. rmsd 2.98801e+02 -1.64369e+01 2.06184e-04 DD step 13603499 load imb.: force 19.8% Step Time Lambda 13603500 272070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26619e+03 1.24400e+04 4.71505e+01 6.97473e+01 -9.11651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48172e+04 -1.53685e+04 -1.25528e+05 3.10158e+04 -9.45119e+04 Temperature Pressure (bar) Constr. rmsd 2.96681e+02 2.32553e+01 1.98348e-04 DD step 13603999 load imb.: force 19.0% Step Time Lambda 13604000 272080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29013e+03 1.25038e+04 3.80102e+01 5.48184e+01 -9.19782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53474e+04 -1.53802e+04 -1.26819e+05 3.13815e+04 -9.54377e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 -3.04736e+01 2.07230e-04 DD step 13604499 load imb.: force 22.8% Step Time Lambda 13604500 272090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10874e+03 1.24694e+04 2.93266e+01 5.40760e+01 -9.12621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50716e+04 -1.54524e+04 -1.26125e+05 3.15283e+04 -9.45962e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 -3.27812e+01 2.02000e-04 DD step 13604999 load imb.: force 20.8% Step Time Lambda 13605000 272100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15616e+03 1.22569e+04 4.03025e+01 5.32921e+01 -9.10432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44959e+04 -1.52653e+04 -1.25298e+05 3.14268e+04 -9.38710e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 -2.44971e+01 1.93501e-04 DD step 13605499 load imb.: force 19.1% Step Time Lambda 13605500 272110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07370e+03 1.25311e+04 3.36018e+01 8.86928e+01 -9.13010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48981e+04 -1.53653e+04 -1.25837e+05 3.12960e+04 -9.45413e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 4.17319e+01 1.83177e-04 DD step 13605999 load imb.: force 20.1% Step Time Lambda 13606000 272120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09095e+03 1.23523e+04 2.54418e+01 6.91628e+01 -9.10638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47088e+04 -1.52186e+04 -1.25453e+05 3.17019e+04 -9.37515e+04 Temperature Pressure (bar) Constr. rmsd 3.03244e+02 1.20511e+02 2.03219e-04 DD step 13606499 load imb.: force 17.3% Step Time Lambda 13606500 272130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06916e+03 1.22791e+04 3.13365e+01 5.25601e+01 -9.06524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46030e+04 -1.53553e+04 -1.25179e+05 3.19858e+04 -9.31928e+04 Temperature Pressure (bar) Constr. rmsd 3.05960e+02 -2.71407e+01 2.01233e-04 DD step 13606999 load imb.: force 22.3% Step Time Lambda 13607000 272140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97562e+03 1.26505e+04 5.00395e+01 6.93230e+01 -9.09932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59769e+04 -1.53598e+04 -1.26584e+05 3.13020e+04 -9.52824e+04 Temperature Pressure (bar) Constr. rmsd 2.99419e+02 7.64149e+01 2.01224e-04 DD step 13607499 load imb.: force 18.6% Step Time Lambda 13607500 272150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17017e+03 1.22218e+04 2.45113e+01 7.78198e+01 -9.13203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42652e+04 -1.52452e+04 -1.25336e+05 3.13489e+04 -9.39874e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 -2.05623e+01 2.05832e-04 DD step 13607999 load imb.: force 22.8% Step Time Lambda 13608000 272160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04744e+03 1.21957e+04 2.44161e+01 6.28863e+01 -9.12836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41353e+04 -1.50938e+04 -1.25182e+05 3.19368e+04 -9.32455e+04 Temperature Pressure (bar) Constr. rmsd 3.05491e+02 3.61467e+01 1.91540e-04 DD step 13608499 load imb.: force 21.0% Step Time Lambda 13608500 272170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01641e+03 1.22362e+04 3.66192e+01 5.51376e+01 -9.08939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45631e+04 -1.53267e+04 -1.25439e+05 3.13806e+04 -9.40589e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 3.68708e+01 2.04628e-04 DD step 13608999 load imb.: force 20.5% Step Time Lambda 13609000 272180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08169e+03 1.23400e+04 4.12277e+01 5.93981e+01 -9.07669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56377e+04 -1.54408e+04 -1.26323e+05 3.15349e+04 -9.47883e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 1.18447e+02 1.96186e-04 DD step 13609499 load imb.: force 22.1% Step Time Lambda 13609500 272190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99942e+03 1.22454e+04 3.84954e+01 6.29682e+01 -9.09917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47179e+04 -1.52370e+04 -1.25600e+05 3.12351e+04 -9.43651e+04 Temperature Pressure (bar) Constr. rmsd 2.98779e+02 -3.54191e+01 1.98029e-04 DD step 13609999 load imb.: force 18.2% Step Time Lambda 13610000 272200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18168e+03 1.23551e+04 4.16018e+01 5.15485e+01 -9.12229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52739e+04 -1.52878e+04 -1.26155e+05 3.11941e+04 -9.49606e+04 Temperature Pressure (bar) Constr. rmsd 2.98387e+02 -1.79935e+01 1.74893e-04 DD step 13610499 load imb.: force 18.1% Step Time Lambda 13610500 272210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33894e+03 1.21961e+04 3.19440e+01 6.57641e+01 -9.10392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49019e+04 -1.53411e+04 -1.25649e+05 3.08154e+04 -9.48340e+04 Temperature Pressure (bar) Constr. rmsd 2.94764e+02 2.25701e+00 1.87897e-04 DD step 13610999 load imb.: force 19.1% Step Time Lambda 13611000 272220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07827e+03 1.23543e+04 3.74793e+01 5.69130e+01 -9.11791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49382e+04 -1.53280e+04 -1.25918e+05 3.09947e+04 -9.49237e+04 Temperature Pressure (bar) Constr. rmsd 2.96479e+02 2.75477e+01 1.94531e-04 DD step 13611499 load imb.: force 19.6% Step Time Lambda 13611500 272230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01173e+03 1.23658e+04 3.44132e+01 7.81730e+01 -9.08599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48605e+04 -1.52194e+04 -1.25450e+05 3.20923e+04 -9.33574e+04 Temperature Pressure (bar) Constr. rmsd 3.06978e+02 9.46878e+01 2.07724e-04 DD step 13611999 load imb.: force 20.0% Step Time Lambda 13612000 272240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95787e+03 1.22024e+04 3.89775e+01 5.43339e+01 -9.05759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49129e+04 -1.51992e+04 -1.25434e+05 3.13717e+04 -9.40627e+04 Temperature Pressure (bar) Constr. rmsd 3.00086e+02 -6.49335e+00 2.04353e-04 DD step 13612499 load imb.: force 19.2% Step Time Lambda 13612500 272250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08660e+03 1.23800e+04 3.49358e+01 5.86785e+01 -9.06173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50731e+04 -1.52840e+04 -1.25414e+05 3.13855e+04 -9.40286e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 9.29886e+01 2.00868e-04 DD step 13612999 load imb.: force 20.4% Step Time Lambda 13613000 272260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07125e+03 1.22182e+04 4.79974e+01 6.07784e+01 -9.09095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55439e+04 -1.52996e+04 -1.26355e+05 3.10867e+04 -9.52681e+04 Temperature Pressure (bar) Constr. rmsd 2.97360e+02 6.28742e+01 1.96300e-04 DD step 13613499 load imb.: force 21.5% Step Time Lambda 13613500 272270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07434e+03 1.20920e+04 3.42105e+01 5.77712e+01 -9.10608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48849e+04 -1.52226e+04 -1.25910e+05 3.14826e+04 -9.44274e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 1.01144e+02 2.05474e-04 DD step 13613999 load imb.: force 22.5% Step Time Lambda 13614000 272280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06808e+03 1.24716e+04 4.41009e+01 7.20038e+01 -9.16737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47318e+04 -1.52306e+04 -1.25980e+05 3.10672e+04 -9.49132e+04 Temperature Pressure (bar) Constr. rmsd 2.97172e+02 1.69234e+01 2.01634e-04 DD step 13614499 load imb.: force 22.4% Step Time Lambda 13614500 272290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21819e+03 1.22986e+04 4.43953e+01 6.71764e+01 -9.14203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44430e+04 -1.52474e+04 -1.25482e+05 3.11806e+04 -9.43018e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 5.22588e+01 1.95317e-04 DD step 13614999 load imb.: force 20.9% Step Time Lambda 13615000 272300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98718e+03 1.21503e+04 3.57685e+01 4.45660e+01 -9.17720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42246e+04 -1.51535e+04 -1.25932e+05 3.15925e+04 -9.43398e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 -7.29214e+01 1.91884e-04 DD step 13615499 load imb.: force 20.2% Step Time Lambda 13615500 272310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05988e+03 1.24298e+04 3.96251e+01 7.10702e+01 -9.11798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50434e+04 -1.52589e+04 -1.25882e+05 3.14816e+04 -9.44000e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 7.32689e+01 2.07074e-04 DD step 13615999 load imb.: force 21.6% Step Time Lambda 13616000 272320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19656e+03 1.23766e+04 3.97605e+01 7.31173e+01 -9.08672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50145e+04 -1.53093e+04 -1.25505e+05 3.15215e+04 -9.39836e+04 Temperature Pressure (bar) Constr. rmsd 3.01518e+02 1.12804e+01 2.01089e-04 DD step 13616499 load imb.: force 21.9% Step Time Lambda 13616500 272330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02609e+03 1.23976e+04 4.24756e+01 6.03474e+01 -9.12066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51079e+04 -1.53428e+04 -1.26131e+05 3.13385e+04 -9.47923e+04 Temperature Pressure (bar) Constr. rmsd 2.99768e+02 4.63159e+01 2.11468e-04 DD step 13616999 load imb.: force 19.8% Step Time Lambda 13617000 272340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14543e+03 1.24030e+04 4.77391e+01 6.13962e+01 -9.10442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54073e+04 -1.52947e+04 -1.26089e+05 3.15781e+04 -9.45106e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 6.63626e+01 1.99131e-04 DD step 13617499 load imb.: force 17.6% Step Time Lambda 13617500 272350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12529e+03 1.23942e+04 2.91797e+01 6.68149e+01 -9.06521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51228e+04 -1.52470e+04 -1.25406e+05 3.12091e+04 -9.41973e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 -3.15500e+01 1.92339e-04 DD step 13617999 load imb.: force 17.7% Step Time Lambda 13618000 272360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09066e+03 1.22180e+04 3.08764e+01 5.63670e+01 -9.10727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45261e+04 -1.52263e+04 -1.25429e+05 3.07643e+04 -9.46648e+04 Temperature Pressure (bar) Constr. rmsd 2.94276e+02 -1.58254e+01 1.89113e-04 DD step 13618499 load imb.: force 18.5% Step Time Lambda 13618500 272370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78738e+03 1.20816e+04 2.11918e+01 6.28137e+01 -9.19429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41441e+04 -1.50094e+04 -1.26143e+05 3.15065e+04 -9.46369e+04 Temperature Pressure (bar) Constr. rmsd 3.01375e+02 -4.43942e+01 1.96673e-04 DD step 13618999 load imb.: force 20.0% Step Time Lambda 13619000 272380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10110e+03 1.23317e+04 3.78352e+01 7.69754e+01 -9.09837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49447e+04 -1.52134e+04 -1.25594e+05 3.12973e+04 -9.42969e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 8.96263e+01 1.83976e-04 DD step 13619499 load imb.: force 19.1% Step Time Lambda 13619500 272390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01539e+03 1.24391e+04 4.29396e+01 6.12394e+01 -9.13846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49791e+04 -1.53273e+04 -1.26132e+05 3.13896e+04 -9.47427e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 -1.42328e+01 2.08509e-04 DD step 13619999 load imb.: force 18.5% Step Time Lambda 13620000 272400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22430e+03 1.20359e+04 4.18312e+01 8.03011e+01 -9.09336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45703e+04 -1.51396e+04 -1.25261e+05 3.16075e+04 -9.36537e+04 Temperature Pressure (bar) Constr. rmsd 3.02341e+02 1.02293e+01 1.95250e-04 DD step 13620499 load imb.: force 19.9% Step Time Lambda 13620500 272410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20418e+03 1.22710e+04 2.65181e+01 3.74150e+01 -9.10670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48912e+04 -1.53846e+04 -1.25804e+05 3.14414e+04 -9.43623e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 -1.12310e+02 2.00988e-04 DD step 13620999 load imb.: force 18.3% Step Time Lambda 13621000 272420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28990e+03 1.20538e+04 3.92782e+01 5.61263e+01 -9.08830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45321e+04 -1.51619e+04 -1.25138e+05 3.18516e+04 -9.32863e+04 Temperature Pressure (bar) Constr. rmsd 3.04676e+02 -4.68419e+01 1.98337e-04 DD step 13621499 load imb.: force 22.2% Step Time Lambda 13621500 272430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23398e+03 1.23860e+04 3.91820e+01 6.12834e+01 -9.09410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53471e+04 -1.55516e+04 -1.26119e+05 3.17540e+04 -9.43651e+04 Temperature Pressure (bar) Constr. rmsd 3.03743e+02 9.98769e+01 2.00600e-04 DD step 13621999 load imb.: force 17.5% Step Time Lambda 13622000 272440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35284e+03 1.23035e+04 3.11011e+01 6.66322e+01 -9.18861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51799e+04 -1.53820e+04 -1.26694e+05 3.11535e+04 -9.55404e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 1.58235e+01 1.95739e-04 DD step 13622499 load imb.: force 19.4% Step Time Lambda 13622500 272450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16549e+03 1.22672e+04 3.09537e+01 7.64324e+01 -9.16879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46897e+04 -1.52514e+04 -1.26089e+05 3.10976e+04 -9.49913e+04 Temperature Pressure (bar) Constr. rmsd 2.97464e+02 -6.81872e+01 2.01504e-04 DD step 13622999 load imb.: force 20.3% Step Time Lambda 13623000 272460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15245e+03 1.22538e+04 4.61293e+01 6.13305e+01 -9.08787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53138e+04 -1.52738e+04 -1.25953e+05 3.15767e+04 -9.43758e+04 Temperature Pressure (bar) Constr. rmsd 3.02047e+02 3.89712e+01 1.98051e-04 DD step 13623499 load imb.: force 22.5% Step Time Lambda 13623500 272470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91998e+03 1.22674e+04 2.61336e+01 5.82631e+01 -9.08761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48663e+04 -1.51688e+04 -1.25639e+05 3.14415e+04 -9.41979e+04 Temperature Pressure (bar) Constr. rmsd 3.00753e+02 4.89184e+01 2.03630e-04 DD step 13623999 load imb.: force 17.1% Step Time Lambda 13624000 272480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01703e+03 1.22961e+04 3.70695e+01 8.29480e+01 -9.16861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47281e+04 -1.52137e+04 -1.26195e+05 3.08838e+04 -9.53109e+04 Temperature Pressure (bar) Constr. rmsd 2.95419e+02 -3.32629e+01 1.97039e-04 DD step 13624499 load imb.: force 18.1% Step Time Lambda 13624500 272490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06733e+03 1.22870e+04 3.66077e+01 5.88122e+01 -9.08211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48211e+04 -1.52731e+04 -1.25466e+05 3.14670e+04 -9.39986e+04 Temperature Pressure (bar) Constr. rmsd 3.00997e+02 -3.53909e+01 1.93200e-04 DD step 13624999 load imb.: force 17.6% Step Time Lambda 13625000 272500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05407e+03 1.21537e+04 4.21641e+01 6.09497e+01 -9.16173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45013e+04 -1.52754e+04 -1.26083e+05 3.10245e+04 -9.50586e+04 Temperature Pressure (bar) Constr. rmsd 2.96765e+02 2.19104e+00 1.94231e-04 DD step 13625499 load imb.: force 17.5% Step Time Lambda 13625500 272510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00441e+03 1.25620e+04 3.53216e+01 4.82548e+01 -9.13164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51848e+04 -1.52273e+04 -1.26078e+05 3.12650e+04 -9.48135e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 -6.89503e+01 1.87096e-04 DD step 13625999 load imb.: force 19.5% Step Time Lambda 13626000 272520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01244e+03 1.23678e+04 2.95213e+01 4.09425e+01 -9.13797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46880e+04 -1.53233e+04 -1.25940e+05 3.11113e+04 -9.48289e+04 Temperature Pressure (bar) Constr. rmsd 2.97595e+02 1.24969e+01 1.88914e-04 DD step 13626499 load imb.: force 19.8% Step Time Lambda 13626500 272530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87287e+03 1.23239e+04 3.26956e+01 6.18195e+01 -9.14181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48303e+04 -1.51142e+04 -1.26071e+05 3.17333e+04 -9.43380e+04 Temperature Pressure (bar) Constr. rmsd 3.03544e+02 1.32230e+02 1.98270e-04 DD step 13626999 load imb.: force 18.1% Step Time Lambda 13627000 272540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21615e+03 1.20957e+04 2.79058e+01 6.62723e+01 -9.17637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45496e+04 -1.52652e+04 -1.26172e+05 3.10267e+04 -9.51457e+04 Temperature Pressure (bar) Constr. rmsd 2.96785e+02 2.10703e+01 2.02706e-04 DD step 13627499 load imb.: force 17.8% Step Time Lambda 13627500 272550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33202e+03 1.23316e+04 2.38823e+01 7.13330e+01 -9.10260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49058e+04 -1.53710e+04 -1.25544e+05 3.14288e+04 -9.41151e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 -4.11535e+00 1.98443e-04 DD step 13627999 load imb.: force 17.3% Step Time Lambda 13628000 272560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08920e+03 1.20738e+04 3.24705e+01 6.88518e+01 -9.10720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43562e+04 -1.52300e+04 -1.25394e+05 3.14228e+04 -9.39711e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 1.58520e+01 1.89173e-04 DD step 13628499 load imb.: force 16.2% Step Time Lambda 13628500 272570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17014e+03 1.18665e+04 3.01265e+01 8.64715e+01 -9.10769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38556e+04 -1.49647e+04 -1.24744e+05 3.16672e+04 -9.30768e+04 Temperature Pressure (bar) Constr. rmsd 3.02912e+02 -3.98470e+01 1.95459e-04 DD step 13628999 load imb.: force 17.9% Step Time Lambda 13629000 272580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95112e+03 1.22394e+04 3.79169e+01 6.50052e+01 -9.10459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42222e+04 -1.52420e+04 -1.25217e+05 3.12445e+04 -9.39722e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 5.64153e+00 1.96314e-04 DD step 13629499 load imb.: force 17.1% Step Time Lambda 13629500 272590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13186e+03 1.22202e+04 2.82420e+01 7.09975e+01 -9.09118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50393e+04 -1.53300e+04 -1.25830e+05 3.16594e+04 -9.41705e+04 Temperature Pressure (bar) Constr. rmsd 3.02837e+02 -4.61282e+01 1.97575e-04 DD step 13629999 load imb.: force 22.4% Step Time Lambda 13630000 272600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09570e+03 1.23443e+04 3.22089e+01 7.29833e+01 -9.12254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50133e+04 -1.51905e+04 -1.25884e+05 3.11683e+04 -9.47156e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 2.75859e+01 1.82757e-04 DD step 13630499 load imb.: force 19.8% Step Time Lambda 13630500 272610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96425e+03 1.24799e+04 3.40449e+01 7.29146e+01 -9.16265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49091e+04 -1.51922e+04 -1.26177e+05 3.15005e+04 -9.46762e+04 Temperature Pressure (bar) Constr. rmsd 3.01317e+02 -2.65524e+01 2.05570e-04 DD step 13630999 load imb.: force 21.3% Step Time Lambda 13631000 272620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05103e+03 1.21727e+04 3.11455e+01 5.37910e+01 -9.13664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46056e+04 -1.54040e+04 -1.26067e+05 3.07784e+04 -9.52889e+04 Temperature Pressure (bar) Constr. rmsd 2.94410e+02 8.15886e+01 1.88487e-04 DD step 13631499 load imb.: force 19.5% Step Time Lambda 13631500 272630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05634e+03 1.22999e+04 3.13068e+01 5.42811e+01 -9.14381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52374e+04 -1.52290e+04 -1.26463e+05 3.18882e+04 -9.45746e+04 Temperature Pressure (bar) Constr. rmsd 3.05026e+02 -3.47460e+01 2.00816e-04 DD step 13631999 load imb.: force 16.9% Step Time Lambda 13632000 272640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06411e+03 1.22313e+04 3.88443e+01 6.66876e+01 -9.13730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53048e+04 -1.52346e+04 -1.26512e+05 3.11185e+04 -9.53931e+04 Temperature Pressure (bar) Constr. rmsd 2.97663e+02 -3.74595e+00 1.95481e-04 DD step 13632499 load imb.: force 17.9% Step Time Lambda 13632500 272650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03205e+03 1.23554e+04 2.54783e+01 4.66682e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55138e+04 -1.53736e+04 -1.26695e+05 3.15228e+04 -9.51722e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 -1.53267e+02 2.11295e-04 DD step 13632999 load imb.: force 18.2% Step Time Lambda 13633000 272660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13933e+03 1.20874e+04 2.45396e+01 8.41649e+01 -9.14961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46661e+04 -1.51694e+04 -1.25996e+05 3.14602e+04 -9.45359e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 2.09991e+01 1.94119e-04 DD step 13633499 load imb.: force 20.5% Step Time Lambda 13633500 272670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28463e+03 1.20755e+04 3.87787e+01 7.78570e+01 -9.14119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40462e+04 -1.51283e+04 -1.25110e+05 3.10490e+04 -9.40606e+04 Temperature Pressure (bar) Constr. rmsd 2.96999e+02 -1.54240e+02 1.91662e-04 DD step 13633999 load imb.: force 20.9% Step Time Lambda 13634000 272680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11425e+03 1.23039e+04 3.42342e+01 8.75976e+01 -9.10044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45672e+04 -1.52934e+04 -1.25325e+05 3.17256e+04 -9.35994e+04 Temperature Pressure (bar) Constr. rmsd 3.03471e+02 6.32049e+00 1.92076e-04 DD step 13634499 load imb.: force 17.7% Step Time Lambda 13634500 272690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06901e+03 1.20971e+04 4.81892e+01 7.65078e+01 -9.10340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52733e+04 -1.52721e+04 -1.26289e+05 3.10134e+04 -9.52752e+04 Temperature Pressure (bar) Constr. rmsd 2.96658e+02 6.31386e+01 1.96481e-04 DD step 13634999 load imb.: force 22.7% Step Time Lambda 13635000 272700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19348e+03 1.24680e+04 3.65176e+01 6.16114e+01 -9.11851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49403e+04 -1.54012e+04 -1.25767e+05 3.19479e+04 -9.38191e+04 Temperature Pressure (bar) Constr. rmsd 3.05597e+02 6.97787e+01 2.06585e-04 DD step 13635499 load imb.: force 17.9% Step Time Lambda 13635500 272710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24736e+03 1.24723e+04 4.63777e+01 5.50365e+01 -9.15203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50249e+04 -1.54310e+04 -1.26155e+05 3.16466e+04 -9.45086e+04 Temperature Pressure (bar) Constr. rmsd 3.02715e+02 3.18784e+01 1.97371e-04 DD step 13635999 load imb.: force 16.6% Step Time Lambda 13636000 272720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05627e+03 1.22296e+04 3.20684e+01 7.89802e+01 -9.17847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44585e+04 -1.51917e+04 -1.26038e+05 3.13852e+04 -9.46529e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 3.15165e+01 2.04738e-04 DD step 13636499 load imb.: force 19.3% Step Time Lambda 13636500 272730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96933e+03 1.21248e+04 2.93863e+01 6.61920e+01 -9.13648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47546e+04 -1.51271e+04 -1.26057e+05 3.10393e+04 -9.50176e+04 Temperature Pressure (bar) Constr. rmsd 2.96906e+02 6.74152e+01 1.82329e-04 DD step 13636999 load imb.: force 19.2% Step Time Lambda 13637000 272740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11691e+03 1.22511e+04 4.25207e+01 7.01334e+01 -9.09106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46309e+04 -1.51350e+04 -1.25196e+05 3.15337e+04 -9.36622e+04 Temperature Pressure (bar) Constr. rmsd 3.01635e+02 1.09529e+02 2.01993e-04 DD step 13637499 load imb.: force 21.6% Step Time Lambda 13637500 272750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09436e+03 1.21816e+04 4.53916e+01 6.29951e+01 -9.16889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46434e+04 -1.52197e+04 -1.26168e+05 3.12500e+04 -9.49178e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 5.81807e+01 2.01470e-04 DD step 13637999 load imb.: force 19.4% Step Time Lambda 13638000 272760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26228e+03 1.21445e+04 3.86244e+01 6.11492e+01 -9.12534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44144e+04 -1.53371e+04 -1.25498e+05 3.12245e+04 -9.42739e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 -1.00806e+02 1.90160e-04 DD step 13638499 load imb.: force 18.3% Step Time Lambda 13638500 272770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05886e+03 1.21457e+04 3.67804e+01 6.98137e+01 -9.07028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50454e+04 -1.52736e+04 -1.25711e+05 3.16718e+04 -9.40388e+04 Temperature Pressure (bar) Constr. rmsd 3.02956e+02 -8.94459e+00 1.86138e-04 DD step 13638999 load imb.: force 16.7% Step Time Lambda 13639000 272780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07764e+03 1.22006e+04 2.83005e+01 7.05237e+01 -9.14174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36897e+04 -1.50973e+04 -1.24827e+05 3.12438e+04 -9.35836e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 7.19115e+00 1.91311e-04 DD step 13639499 load imb.: force 15.3% Step Time Lambda 13639500 272790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30004e+03 1.20891e+04 3.48684e+01 6.66000e+01 -9.17781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46872e+04 -1.52792e+04 -1.26254e+05 3.12724e+04 -9.49815e+04 Temperature Pressure (bar) Constr. rmsd 2.99136e+02 -5.77702e+01 1.92376e-04 DD step 13639999 load imb.: force 19.3% Step Time Lambda 13640000 272800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28312e+03 1.21826e+04 3.76999e+01 6.05738e+01 -9.16219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43416e+04 -1.53483e+04 -1.25748e+05 3.15756e+04 -9.41722e+04 Temperature Pressure (bar) Constr. rmsd 3.02036e+02 -8.18963e+01 2.04026e-04 DD step 13640499 load imb.: force 23.9% Step Time Lambda 13640500 272810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05696e+03 1.23152e+04 4.07060e+01 5.37694e+01 -9.13268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50885e+04 -1.53888e+04 -1.26337e+05 3.17268e+04 -9.46106e+04 Temperature Pressure (bar) Constr. rmsd 3.03482e+02 4.29567e+01 2.00962e-04 DD step 13640999 load imb.: force 18.0% Step Time Lambda 13641000 272820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28676e+03 1.19883e+04 2.83382e+01 6.98646e+01 -9.16866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47118e+04 -1.51770e+04 -1.26202e+05 3.10981e+04 -9.51041e+04 Temperature Pressure (bar) Constr. rmsd 2.97468e+02 5.75651e+01 1.98388e-04 DD step 13641499 load imb.: force 15.9% Step Time Lambda 13641500 272830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24412e+03 1.20204e+04 3.70838e+01 7.67113e+01 -9.15213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46583e+04 -1.52284e+04 -1.26030e+05 3.12642e+04 -9.47655e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 6.83820e+01 2.00306e-04 DD step 13641999 load imb.: force 16.2% Step Time Lambda 13642000 272840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06631e+03 1.23467e+04 3.24332e+01 6.11641e+01 -9.13377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52247e+04 -1.53923e+04 -1.26448e+05 3.12506e+04 -9.51975e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 -3.52520e+01 1.96179e-04 DD step 13642499 load imb.: force 21.9% Step Time Lambda 13642500 272850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91651e+03 1.23454e+04 2.97419e+01 6.33134e+01 -9.12505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54564e+04 -1.52131e+04 -1.26565e+05 3.13919e+04 -9.51730e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 -7.35208e+01 1.94695e-04 DD step 13642999 load imb.: force 20.0% Step Time Lambda 13643000 272860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23431e+03 1.23143e+04 3.19609e+01 8.30713e+01 -9.18701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52777e+04 -1.54493e+04 -1.26933e+05 3.12972e+04 -9.56362e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 -4.51039e+01 2.03963e-04 DD step 13643499 load imb.: force 17.2% Step Time Lambda 13643500 272870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08220e+03 1.22852e+04 3.57812e+01 8.01941e+01 -9.09093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48023e+04 -1.52485e+04 -1.25477e+05 3.16842e+04 -9.37925e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 -2.42092e+00 1.93782e-04 DD step 13643999 load imb.: force 20.6% Step Time Lambda 13644000 272880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01274e+03 1.22087e+04 3.63696e+01 7.04809e+01 -9.12431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51841e+04 -1.52414e+04 -1.26340e+05 3.18916e+04 -9.44488e+04 Temperature Pressure (bar) Constr. rmsd 3.05059e+02 -2.36150e+01 1.94636e-04 DD step 13644499 load imb.: force 19.2% Step Time Lambda 13644500 272890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21640e+03 1.23184e+04 4.89534e+01 4.41456e+01 -9.09048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54547e+04 -1.53783e+04 -1.26110e+05 3.11538e+04 -9.49561e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 1.34238e+02 1.93636e-04 DD step 13644999 load imb.: force 17.5% Step Time Lambda 13645000 272900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10228e+03 1.21979e+04 2.35171e+01 8.41711e+01 -9.17471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44942e+04 -1.53966e+04 -1.26230e+05 3.11568e+04 -9.50732e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 -1.88220e+01 1.93254e-04 DD step 13645499 load imb.: force 20.8% Step Time Lambda 13645500 272910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20850e+03 1.23143e+04 3.03468e+01 5.33671e+01 -9.13009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48862e+04 -1.53428e+04 -1.25923e+05 3.10348e+04 -9.48886e+04 Temperature Pressure (bar) Constr. rmsd 2.96863e+02 -2.31893e+01 1.81877e-04 DD step 13645999 load imb.: force 20.3% Step Time Lambda 13646000 272920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00222e+03 1.22405e+04 3.38397e+01 7.20156e+01 -9.12585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49266e+04 -1.52434e+04 -1.26080e+05 3.16054e+04 -9.44745e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 -2.77752e+01 1.97577e-04 DD step 13646499 load imb.: force 21.1% Step Time Lambda 13646500 272930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85440e+03 1.21364e+04 3.62305e+01 6.25824e+01 -9.09519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47233e+04 -1.51478e+04 -1.25733e+05 3.17121e+04 -9.40213e+04 Temperature Pressure (bar) Constr. rmsd 3.03342e+02 3.00029e+01 1.91427e-04 DD step 13646999 load imb.: force 18.8% Step Time Lambda 13647000 272940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91753e+03 1.23055e+04 2.68447e+01 5.19394e+01 -9.12385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53527e+04 -1.54172e+04 -1.26706e+05 3.14886e+04 -9.52178e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 2.95577e+01 1.91182e-04 DD step 13647499 load imb.: force 19.6% Step Time Lambda 13647500 272950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09742e+03 1.22934e+04 4.45091e+01 7.15763e+01 -9.10823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50897e+04 -1.54025e+04 -1.26068e+05 3.14599e+04 -9.46076e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 -4.20690e+00 1.84858e-04 DD step 13647999 load imb.: force 19.3% Step Time Lambda 13648000 272960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10262e+03 1.21644e+04 5.52677e+01 5.64234e+01 -9.10864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44728e+04 -1.52325e+04 -1.25413e+05 3.16187e+04 -9.37942e+04 Temperature Pressure (bar) Constr. rmsd 3.02448e+02 3.46984e+01 2.02689e-04 DD step 13648499 load imb.: force 18.6% Step Time Lambda 13648500 272970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93552e+03 1.20714e+04 3.28833e+01 5.06943e+01 -9.10226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45350e+04 -1.51081e+04 -1.25575e+05 3.10448e+04 -9.45304e+04 Temperature Pressure (bar) Constr. rmsd 2.96959e+02 6.50070e+00 1.80133e-04 DD step 13648999 load imb.: force 21.1% Step Time Lambda 13649000 272980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06766e+03 1.21394e+04 4.29530e+01 5.15182e+01 -9.14501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39723e+04 -1.51359e+04 -1.25257e+05 3.15686e+04 -9.36882e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 -2.15349e+01 2.07945e-04 DD step 13649499 load imb.: force 18.0% Step Time Lambda 13649500 272990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31095e+03 1.22628e+04 4.86366e+01 5.86145e+01 -9.13212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48183e+04 -1.52181e+04 -1.25677e+05 3.15251e+04 -9.41515e+04 Temperature Pressure (bar) Constr. rmsd 3.01553e+02 6.17645e+00 2.01247e-04 DD step 13649999 load imb.: force 19.2% Step Time Lambda 13650000 273000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40477e+03 1.22190e+04 3.41670e+01 4.70701e+01 -9.11348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53431e+04 -1.55081e+04 -1.26281e+05 3.12656e+04 -9.50154e+04 Temperature Pressure (bar) Constr. rmsd 2.99071e+02 -1.39410e+01 1.83762e-04 DD step 13650499 load imb.: force 20.4% Step Time Lambda 13650500 273010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05765e+03 1.23714e+04 3.41795e+01 5.55229e+01 -9.08737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48214e+04 -1.52379e+04 -1.25414e+05 3.09189e+04 -9.44954e+04 Temperature Pressure (bar) Constr. rmsd 2.95754e+02 -6.19271e+01 1.91560e-04 DD step 13650999 load imb.: force 20.7% Step Time Lambda 13651000 273020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03011e+03 1.22619e+04 4.79296e+01 5.39265e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47276e+04 -1.52253e+04 -1.25853e+05 3.13552e+04 -9.44980e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 -7.05195e+00 1.97099e-04 DD step 13651499 load imb.: force 19.8% Step Time Lambda 13651500 273030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09133e+03 1.21812e+04 4.07838e+01 6.46940e+01 -9.13997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51202e+04 -1.53427e+04 -1.26485e+05 3.15211e+04 -9.49635e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 3.41938e+00 1.91191e-04 DD step 13651999 load imb.: force 19.8% Step Time Lambda 13652000 273040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93276e+03 1.21985e+04 2.61367e+01 5.77915e+01 -9.11252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49050e+04 -1.52752e+04 -1.26090e+05 3.16659e+04 -9.44243e+04 Temperature Pressure (bar) Constr. rmsd 3.02900e+02 3.61157e+01 2.05006e-04 DD step 13652499 load imb.: force 18.4% Step Time Lambda 13652500 273050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99616e+03 1.20696e+04 3.47633e+01 4.55580e+01 -9.14989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44175e+04 -1.51174e+04 -1.25888e+05 3.16786e+04 -9.42092e+04 Temperature Pressure (bar) Constr. rmsd 3.03021e+02 6.73582e-01 2.02226e-04 DD step 13652999 load imb.: force 21.1% Step Time Lambda 13653000 273060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03740e+03 1.21953e+04 2.64712e+01 6.98656e+01 -9.13650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49182e+04 -1.53242e+04 -1.26278e+05 3.11110e+04 -9.51674e+04 Temperature Pressure (bar) Constr. rmsd 2.97592e+02 -1.56987e+02 1.98101e-04 DD step 13653499 load imb.: force 17.3% Step Time Lambda 13653500 273070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28478e+03 1.21486e+04 4.41781e+01 5.14330e+01 -9.20662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50912e+04 -1.52449e+04 -1.26873e+05 3.11355e+04 -9.57377e+04 Temperature Pressure (bar) Constr. rmsd 2.97827e+02 1.90116e+00 1.85337e-04 DD step 13653999 load imb.: force 20.1% Step Time Lambda 13654000 273080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89533e+03 1.24319e+04 3.48960e+01 6.23449e+01 -9.11430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55176e+04 -1.53278e+04 -1.26564e+05 3.18905e+04 -9.46734e+04 Temperature Pressure (bar) Constr. rmsd 3.05048e+02 3.93540e+00 2.03276e-04 DD step 13654499 load imb.: force 20.0% Step Time Lambda 13654500 273090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15565e+03 1.24009e+04 2.88867e+01 1.01145e+02 -9.15358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49164e+04 -1.52724e+04 -1.26038e+05 3.13301e+04 -9.47078e+04 Temperature Pressure (bar) Constr. rmsd 2.99688e+02 9.57658e+00 2.03670e-04 DD step 13654999 load imb.: force 18.1% Step Time Lambda 13655000 273100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16428e+03 1.22050e+04 3.18986e+01 5.40103e+01 -9.12394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46761e+04 -1.53778e+04 -1.25838e+05 3.17643e+04 -9.40738e+04 Temperature Pressure (bar) Constr. rmsd 3.03841e+02 2.83767e+00 2.08999e-04 DD step 13655499 load imb.: force 18.9% Step Time Lambda 13655500 273110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17661e+03 1.22368e+04 2.90355e+01 7.17652e+01 -9.08619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51948e+04 -1.53280e+04 -1.25870e+05 3.13094e+04 -9.45611e+04 Temperature Pressure (bar) Constr. rmsd 2.99490e+02 -6.11524e+00 1.98804e-04 DD step 13655999 load imb.: force 18.1% Step Time Lambda 13656000 273120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11788e+03 1.22643e+04 3.78256e+01 7.23894e+01 -9.15364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56349e+04 -1.53260e+04 -1.27005e+05 3.13621e+04 -9.56428e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 5.30556e+01 2.01241e-04 DD step 13656499 load imb.: force 18.7% Step Time Lambda 13656500 273130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21095e+03 1.23701e+04 3.34103e+01 5.06008e+01 -9.13289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46658e+04 -1.52710e+04 -1.25601e+05 3.17111e+04 -9.38895e+04 Temperature Pressure (bar) Constr. rmsd 3.03332e+02 6.07955e-02 2.13124e-04 DD step 13656999 load imb.: force 18.4% Step Time Lambda 13657000 273140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07501e+03 1.23478e+04 5.92529e+01 6.25120e+01 -9.18026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49821e+04 -1.52451e+04 -1.26485e+05 3.18521e+04 -9.46331e+04 Temperature Pressure (bar) Constr. rmsd 3.04681e+02 -2.96403e+01 2.04531e-04 DD step 13657499 load imb.: force 17.4% Step Time Lambda 13657500 273150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01727e+03 1.21920e+04 2.20944e+01 7.09466e+01 -9.07817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48375e+04 -1.51808e+04 -1.25498e+05 3.17180e+04 -9.37797e+04 Temperature Pressure (bar) Constr. rmsd 3.03398e+02 8.53987e+00 1.96965e-04 DD step 13657999 load imb.: force 18.0% Step Time Lambda 13658000 273160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05438e+03 1.21057e+04 2.65021e+01 5.14479e+01 -9.10562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46025e+04 -1.51016e+04 -1.25522e+05 3.22378e+04 -9.32844e+04 Temperature Pressure (bar) Constr. rmsd 3.08371e+02 4.64212e+01 2.01667e-04 DD step 13658499 load imb.: force 18.3% Step Time Lambda 13658500 273170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96924e+03 1.24497e+04 3.12024e+01 5.23557e+01 -9.07776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50645e+04 -1.52893e+04 -1.25629e+05 3.12451e+04 -9.43838e+04 Temperature Pressure (bar) Constr. rmsd 2.98874e+02 1.37841e+01 1.91976e-04 DD step 13658999 load imb.: force 22.1% Step Time Lambda 13659000 273180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99488e+03 1.23260e+04 4.07260e+01 7.49037e+01 -9.12268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48716e+04 -1.54138e+04 -1.26076e+05 3.09166e+04 -9.51590e+04 Temperature Pressure (bar) Constr. rmsd 2.95732e+02 -3.13367e+01 1.97554e-04 DD step 13659499 load imb.: force 20.3% Step Time Lambda 13659500 273190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90915e+03 1.21122e+04 3.52276e+01 6.06374e+01 -9.17943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45700e+04 -1.52718e+04 -1.26519e+05 3.13510e+04 -9.51678e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 8.37491e+01 1.90129e-04 DD step 13659999 load imb.: force 18.5% Step Time Lambda 13660000 273200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21585e+03 1.24633e+04 3.03911e+01 7.43759e+01 -9.11297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51745e+04 -1.54261e+04 -1.25946e+05 3.14347e+04 -9.45117e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 4.29822e+01 1.86138e-04 DD step 13660499 load imb.: force 22.4% Step Time Lambda 13660500 273210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23596e+03 1.24702e+04 2.97387e+01 5.81369e+01 -9.12301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55581e+04 -1.55087e+04 -1.26503e+05 3.16561e+04 -9.48467e+04 Temperature Pressure (bar) Constr. rmsd 3.02806e+02 7.31985e+01 2.05029e-04 DD step 13660999 load imb.: force 20.7% Step Time Lambda 13661000 273220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08360e+03 1.22271e+04 4.36907e+01 4.93160e+01 -9.09756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52770e+04 -1.53803e+04 -1.26229e+05 3.13645e+04 -9.48646e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 4.21803e+01 1.95220e-04 DD step 13661499 load imb.: force 19.2% Step Time Lambda 13661500 273230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88267e+03 1.21855e+04 3.54878e+01 3.91929e+01 -9.11440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50744e+04 -1.53583e+04 -1.26434e+05 3.12714e+04 -9.51625e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 -4.38069e+01 1.91986e-04 DD step 13661999 load imb.: force 18.6% Step Time Lambda 13662000 273240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75724e+03 1.22456e+04 4.48532e+01 4.04079e+01 -9.12703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46835e+04 -1.52082e+04 -1.26074e+05 3.17820e+04 -9.42920e+04 Temperature Pressure (bar) Constr. rmsd 3.04010e+02 2.63647e+01 1.94155e-04 DD step 13662499 load imb.: force 19.4% Step Time Lambda 13662500 273250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08705e+03 1.22577e+04 3.11197e+01 3.49631e+01 -9.12559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53692e+04 -1.54574e+04 -1.26672e+05 3.14563e+04 -9.52155e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 6.73930e+01 2.01757e-04 DD step 13662999 load imb.: force 16.6% Step Time Lambda 13663000 273260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03120e+03 1.19551e+04 3.21327e+01 7.27761e+01 -9.16427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46055e+04 -1.52081e+04 -1.26365e+05 3.12068e+04 -9.51584e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 -8.26318e+00 1.97661e-04 DD step 13663499 load imb.: force 21.2% Step Time Lambda 13663500 273270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08127e+03 1.22248e+04 3.57120e+01 4.73438e+01 -9.16678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47516e+04 -1.53273e+04 -1.26358e+05 3.20704e+04 -9.42872e+04 Temperature Pressure (bar) Constr. rmsd 3.06769e+02 -5.71495e+00 1.89235e-04 DD step 13663999 load imb.: force 21.7% Step Time Lambda 13664000 273280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03145e+03 1.23234e+04 3.82177e+01 7.66705e+01 -9.11737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54852e+04 -1.53011e+04 -1.26490e+05 3.11308e+04 -9.53595e+04 Temperature Pressure (bar) Constr. rmsd 2.97781e+02 -2.42844e+01 1.92036e-04 DD step 13664499 load imb.: force 18.5% Step Time Lambda 13664500 273290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09344e+03 1.22303e+04 3.23953e+01 5.62879e+01 -9.13847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.51344e+04 -1.26010e+05 3.12522e+04 -9.47582e+04 Temperature Pressure (bar) Constr. rmsd 2.98943e+02 -3.80942e+00 1.89800e-04 DD step 13664999 load imb.: force 21.2% Step Time Lambda 13665000 273300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81467e+03 1.21441e+04 4.08142e+01 4.65840e+01 -9.10855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44451e+04 -1.50645e+04 -1.25549e+05 3.12178e+04 -9.43311e+04 Temperature Pressure (bar) Constr. rmsd 2.98613e+02 -5.46794e+01 1.92716e-04 DD step 13665499 load imb.: force 22.6% Step Time Lambda 13665500 273310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04769e+03 1.21460e+04 4.45783e+01 8.02021e+01 -9.11349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48216e+04 -1.52092e+04 -1.25847e+05 3.18596e+04 -9.39876e+04 Temperature Pressure (bar) Constr. rmsd 3.04752e+02 7.20853e+01 2.04510e-04 DD step 13665999 load imb.: force 20.1% Step Time Lambda 13666000 273320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91779e+03 1.20853e+04 4.25160e+01 8.86001e+01 -9.11941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47883e+04 -1.50918e+04 -1.25940e+05 3.12670e+04 -9.46730e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 -4.60448e+01 1.92772e-04 DD step 13666499 load imb.: force 20.9% Step Time Lambda 13666500 273330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91027e+03 1.23283e+04 3.66777e+01 5.10191e+01 -9.09893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46583e+04 -1.53618e+04 -1.25683e+05 3.15730e+04 -9.41102e+04 Temperature Pressure (bar) Constr. rmsd 3.02011e+02 -3.20013e+01 2.04199e-04 DD step 13666999 load imb.: force 17.3% Step Time Lambda 13667000 273340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25022e+03 1.21616e+04 2.92437e+01 5.55342e+01 -9.15297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49898e+04 -1.54546e+04 -1.26477e+05 3.17881e+04 -9.46894e+04 Temperature Pressure (bar) Constr. rmsd 3.04069e+02 -4.53047e+01 2.12004e-04 DD step 13667499 load imb.: force 18.5% Step Time Lambda 13667500 273350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15538e+03 1.24658e+04 2.46065e+01 5.19991e+01 -9.15751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50491e+04 -1.53950e+04 -1.26322e+05 3.14117e+04 -9.49099e+04 Temperature Pressure (bar) Constr. rmsd 3.00468e+02 2.30214e+01 2.03525e-04 DD step 13667999 load imb.: force 18.4% Step Time Lambda 13668000 273360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07068e+03 1.22657e+04 4.11980e+01 7.01120e+01 -9.13625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47863e+04 -1.52820e+04 -1.25983e+05 3.15185e+04 -9.44646e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 -1.18230e+01 1.93417e-04 DD step 13668499 load imb.: force 19.6% Step Time Lambda 13668500 273370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03921e+03 1.21984e+04 3.52716e+01 6.32787e+01 -9.05343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43837e+04 -1.52644e+04 -1.24846e+05 3.12290e+04 -9.36173e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 -2.74062e+01 1.91727e-04 DD step 13668999 load imb.: force 17.3% Step Time Lambda 13669000 273380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09699e+03 1.20849e+04 3.15476e+01 5.18344e+01 -9.11292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45471e+04 -1.51892e+04 -1.25600e+05 3.18847e+04 -9.37156e+04 Temperature Pressure (bar) Constr. rmsd 3.04993e+02 -1.22734e+01 2.02206e-04 DD step 13669499 load imb.: force 17.2% Step Time Lambda 13669500 273390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95380e+03 1.19097e+04 4.17511e+01 6.21907e+01 -9.12868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41518e+04 -1.50861e+04 -1.25557e+05 3.14731e+04 -9.40842e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 -5.01244e+01 1.89604e-04 DD step 13669999 load imb.: force 18.9% Step Time Lambda 13670000 273400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02071e+03 1.22702e+04 2.90135e+01 6.95761e+01 -9.20530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47435e+04 -1.52628e+04 -1.26670e+05 3.10881e+04 -9.55817e+04 Temperature Pressure (bar) Constr. rmsd 2.97373e+02 -4.80950e+01 2.07210e-04 DD step 13670499 load imb.: force 20.0% Step Time Lambda 13670500 273410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02040e+03 1.22402e+04 2.83084e+01 6.61466e+01 -9.14215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50208e+04 -1.52996e+04 -1.26387e+05 3.13126e+04 -9.50742e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 -4.90311e+01 2.02310e-04 DD step 13670999 load imb.: force 18.9% Step Time Lambda 13671000 273420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93380e+03 1.21733e+04 3.13878e+01 4.88540e+01 -9.08923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47878e+04 -1.52882e+04 -1.25781e+05 3.11463e+04 -9.46347e+04 Temperature Pressure (bar) Constr. rmsd 2.97929e+02 1.42082e+00 1.84585e-04 DD step 13671499 load imb.: force 17.7% Step Time Lambda 13671500 273430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16041e+03 1.23034e+04 2.52102e+01 7.31992e+01 -9.11244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53614e+04 -1.54561e+04 -1.26380e+05 3.13768e+04 -9.50029e+04 Temperature Pressure (bar) Constr. rmsd 3.00135e+02 2.46139e+01 1.99299e-04 DD step 13671999 load imb.: force 20.6% Step Time Lambda 13672000 273440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00718e+03 1.21873e+04 2.69102e+01 6.11756e+01 -9.12327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46492e+04 -1.52177e+04 -1.25817e+05 3.11142e+04 -9.47028e+04 Temperature Pressure (bar) Constr. rmsd 2.97622e+02 7.31130e+00 1.90765e-04 DD step 13672499 load imb.: force 18.7% Step Time Lambda 13672500 273450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00956e+03 1.21534e+04 2.94833e+01 8.30165e+01 -9.15453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54789e+04 -1.53203e+04 -1.27069e+05 3.05906e+04 -9.64784e+04 Temperature Pressure (bar) Constr. rmsd 2.92614e+02 2.72110e+01 1.89422e-04 DD step 13672999 load imb.: force 19.5% Step Time Lambda 13673000 273460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07017e+03 1.24778e+04 3.18882e+01 7.13703e+01 -9.11840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48200e+04 -1.52921e+04 -1.25645e+05 3.09636e+04 -9.46813e+04 Temperature Pressure (bar) Constr. rmsd 2.96182e+02 -1.01986e+02 1.98126e-04 DD step 13673499 load imb.: force 20.5% Step Time Lambda 13673500 273470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04468e+03 1.23472e+04 3.71416e+01 6.08958e+01 -9.11452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47925e+04 -1.52890e+04 -1.25737e+05 3.21194e+04 -9.36174e+04 Temperature Pressure (bar) Constr. rmsd 3.07238e+02 3.56023e+01 1.97096e-04 DD step 13673999 load imb.: force 19.8% Step Time Lambda 13674000 273480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07595e+03 1.22431e+04 2.54136e+01 4.34474e+01 -9.09112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49055e+04 -1.52733e+04 -1.25702e+05 3.15054e+04 -9.41967e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 -2.84118e+01 1.87110e-04 DD step 13674499 load imb.: force 18.4% Step Time Lambda 13674500 273490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94324e+03 1.23455e+04 3.41137e+01 4.09193e+01 -9.16177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51287e+04 -1.53735e+04 -1.26756e+05 3.15776e+04 -9.51785e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 -3.31106e+01 2.11251e-04 DD step 13674999 load imb.: force 19.4% Step Time Lambda 13675000 273500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14419e+03 1.22167e+04 3.24391e+01 5.89538e+01 -9.14024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42488e+04 -1.52863e+04 -1.25485e+05 3.13581e+04 -9.41272e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 -7.60087e+00 1.89851e-04 DD step 13675499 load imb.: force 19.6% Step Time Lambda 13675500 273510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10784e+03 1.22352e+04 2.41341e+01 5.82242e+01 -9.14193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51111e+04 -1.52871e+04 -1.26392e+05 3.19653e+04 -9.44267e+04 Temperature Pressure (bar) Constr. rmsd 3.05764e+02 6.06553e+00 2.09703e-04 DD step 13675999 load imb.: force 18.7% Step Time Lambda 13676000 273520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05064e+03 1.22596e+04 2.77814e+01 6.80828e+01 -9.10506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50594e+04 -1.51874e+04 -1.25891e+05 3.11538e+04 -9.47375e+04 Temperature Pressure (bar) Constr. rmsd 2.98001e+02 6.76839e+01 1.78628e-04 DD step 13676499 load imb.: force 18.8% Step Time Lambda 13676500 273530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04533e+03 1.22775e+04 2.60550e+01 6.60836e+01 -9.19766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43375e+04 -1.53012e+04 -1.26200e+05 3.13139e+04 -9.48865e+04 Temperature Pressure (bar) Constr. rmsd 2.99532e+02 -7.65324e+01 2.17511e-04 DD step 13676999 load imb.: force 17.5% Step Time Lambda 13677000 273540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32109e+03 1.21845e+04 3.54713e+01 5.25815e+01 -9.19441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50156e+04 -1.54651e+04 -1.26831e+05 3.18649e+04 -9.49663e+04 Temperature Pressure (bar) Constr. rmsd 3.04803e+02 -5.36241e+01 1.92078e-04 DD step 13677499 load imb.: force 16.9% Step Time Lambda 13677500 273550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18867e+03 1.20811e+04 2.51873e+01 7.95603e+01 -9.15513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50194e+04 -1.53813e+04 -1.26578e+05 3.14334e+04 -9.51442e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 -1.37323e+01 1.99443e-04 DD step 13677999 load imb.: force 19.3% Step Time Lambda 13678000 273560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18991e+03 1.21842e+04 3.11548e+01 7.06456e+01 -9.14705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50973e+04 -1.54155e+04 -1.26507e+05 3.08364e+04 -9.56710e+04 Temperature Pressure (bar) Constr. rmsd 2.94965e+02 4.14938e+01 1.96343e-04 DD step 13678499 load imb.: force 18.2% Step Time Lambda 13678500 273570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06096e+03 1.20633e+04 2.99064e+01 5.85358e+01 -9.10659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45528e+04 -1.52033e+04 -1.25609e+05 3.13988e+04 -9.42105e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 1.68375e+01 1.85152e-04 DD step 13678999 load imb.: force 21.0% Step Time Lambda 13679000 273580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05443e+03 1.22791e+04 3.51505e+01 5.90642e+01 -9.10108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50743e+04 -1.52966e+04 -1.25954e+05 3.15609e+04 -9.43931e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 6.09066e+01 2.03518e-04 DD step 13679499 load imb.: force 19.5% Step Time Lambda 13679500 273590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09061e+03 1.23634e+04 2.72615e+01 6.62982e+01 -9.15250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49197e+04 -1.52546e+04 -1.26152e+05 3.13894e+04 -9.47623e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 -3.93382e+01 1.99721e-04 DD step 13679999 load imb.: force 20.1% Step Time Lambda 13680000 273600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11848e+03 1.20938e+04 3.00323e+01 8.05783e+01 -9.14273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46548e+04 -1.53211e+04 -1.26080e+05 3.11933e+04 -9.48870e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 5.03973e+01 1.89150e-04 DD step 13680499 load imb.: force 17.0% Step Time Lambda 13680500 273610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09310e+03 1.22404e+04 1.96545e+01 6.64499e+01 -9.15055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45889e+04 -1.53142e+04 -1.25989e+05 3.11968e+04 -9.47922e+04 Temperature Pressure (bar) Constr. rmsd 2.98412e+02 4.66938e+00 1.82931e-04 DD step 13680999 load imb.: force 18.8% Step Time Lambda 13681000 273620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05517e+03 1.22650e+04 3.72202e+01 4.35675e+01 -9.07354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46387e+04 -1.52536e+04 -1.25227e+05 3.10135e+04 -9.42132e+04 Temperature Pressure (bar) Constr. rmsd 2.96659e+02 -7.35222e+01 2.01605e-04 DD step 13681499 load imb.: force 19.7% Step Time Lambda 13681500 273630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25899e+03 1.23782e+04 3.16054e+01 6.66544e+01 -9.11528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50696e+04 -1.53752e+04 -1.25862e+05 3.10604e+04 -9.48017e+04 Temperature Pressure (bar) Constr. rmsd 2.97108e+02 5.38490e+01 1.94730e-04 DD step 13681999 load imb.: force 19.2% Step Time Lambda 13682000 273640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07936e+03 1.22126e+04 3.05181e+01 7.75591e+01 -9.06769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47521e+04 -1.53054e+04 -1.25334e+05 3.14856e+04 -9.38489e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 7.76928e+00 1.90072e-04 DD step 13682499 load imb.: force 17.0% Step Time Lambda 13682500 273650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06271e+03 1.23869e+04 4.16018e+01 4.94464e+01 -9.08683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51844e+04 -1.53883e+04 -1.25900e+05 3.11805e+04 -9.47198e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 1.47184e+01 1.84269e-04 DD step 13682999 load imb.: force 17.1% Step Time Lambda 13683000 273660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20236e+03 1.23513e+04 2.26837e+01 6.44162e+01 -9.11292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46310e+04 -1.52824e+04 -1.25402e+05 3.13918e+04 -9.40101e+04 Temperature Pressure (bar) Constr. rmsd 3.00278e+02 4.94423e+01 1.93283e-04 DD step 13683499 load imb.: force 18.9% Step Time Lambda 13683500 273670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97743e+03 1.22042e+04 2.04065e+01 8.86556e+01 -9.12393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54820e+04 -1.52478e+04 -1.26678e+05 3.17730e+04 -9.49054e+04 Temperature Pressure (bar) Constr. rmsd 3.03924e+02 3.45093e+01 1.95619e-04 DD step 13683999 load imb.: force 21.9% Step Time Lambda 13684000 273680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10329e+03 1.23926e+04 2.50369e+01 4.02253e+01 -9.10808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48777e+04 -1.52544e+04 -1.25652e+05 3.14975e+04 -9.41542e+04 Temperature Pressure (bar) Constr. rmsd 3.01289e+02 -1.47754e+00 1.96760e-04 DD step 13684499 load imb.: force 21.6% Step Time Lambda 13684500 273690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13175e+03 1.21993e+04 3.23710e+01 4.93764e+01 -9.13083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40354e+04 -1.51700e+04 -1.25101e+05 3.15073e+04 -9.35937e+04 Temperature Pressure (bar) Constr. rmsd 3.01383e+02 -1.32945e+01 2.00364e-04 DD step 13684999 load imb.: force 19.7% Step Time Lambda 13685000 273700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23785e+03 1.21642e+04 2.70422e+01 5.25957e+01 -9.15464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50550e+04 -1.52223e+04 -1.26342e+05 3.15096e+04 -9.48324e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 -7.40827e+00 2.07340e-04 DD step 13685499 load imb.: force 18.7% Step Time Lambda 13685500 273710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16601e+03 1.22048e+04 2.25461e+01 5.50496e+01 -9.16027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44401e+04 -1.53457e+04 -1.25940e+05 3.08061e+04 -9.51340e+04 Temperature Pressure (bar) Constr. rmsd 2.94675e+02 -9.18147e+01 1.94523e-04 DD step 13685999 load imb.: force 19.2% Step Time Lambda 13686000 273720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01799e+03 1.21543e+04 2.72908e+01 8.21649e+01 -9.07836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.53330e+04 -1.25558e+05 3.14304e+04 -9.41276e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 -1.06078e+01 2.01600e-04 DD step 13686499 load imb.: force 19.4% Step Time Lambda 13686500 273730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09563e+03 1.21765e+04 2.03756e+01 6.93286e+01 -9.13723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46781e+04 -1.52107e+04 -1.25899e+05 3.12383e+04 -9.46609e+04 Temperature Pressure (bar) Constr. rmsd 2.98810e+02 -4.65529e+01 1.88649e-04 DD step 13686999 load imb.: force 19.2% Step Time Lambda 13687000 273740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30390e+03 1.21435e+04 2.82548e+01 7.12345e+01 -9.13581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48205e+04 -1.53802e+04 -1.26012e+05 3.13737e+04 -9.46382e+04 Temperature Pressure (bar) Constr. rmsd 3.00105e+02 -1.46465e+01 1.98884e-04 DD step 13687499 load imb.: force 19.7% Step Time Lambda 13687500 273750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91082e+03 1.21565e+04 2.28000e+01 5.12537e+01 -9.13950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46600e+04 -1.53117e+04 -1.26225e+05 3.19046e+04 -9.43207e+04 Temperature Pressure (bar) Constr. rmsd 3.05183e+02 -1.42884e+01 2.04944e-04 DD step 13687999 load imb.: force 16.9% Step Time Lambda 13688000 273760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28473e+03 1.23964e+04 3.07446e+01 4.90785e+01 -9.14664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54903e+04 -1.53756e+04 -1.26571e+05 3.11071e+04 -9.54642e+04 Temperature Pressure (bar) Constr. rmsd 2.97554e+02 7.97241e+01 2.03474e-04 DD step 13688499 load imb.: force 20.2% Step Time Lambda 13688500 273770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19888e+03 1.23091e+04 2.38333e+01 7.20061e+01 -9.11762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52087e+04 -1.53028e+04 -1.26084e+05 3.10425e+04 -9.50414e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 9.53748e+01 1.95515e-04 DD step 13688999 load imb.: force 17.2% Step Time Lambda 13689000 273780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93639e+03 1.23401e+04 2.72072e+01 6.13875e+01 -9.08154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46252e+04 -1.52064e+04 -1.25282e+05 3.14573e+04 -9.38247e+04 Temperature Pressure (bar) Constr. rmsd 3.00905e+02 1.45155e+02 2.02880e-04 DD step 13689499 load imb.: force 18.7% Step Time Lambda 13689500 273790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10321e+03 1.23643e+04 2.80840e+01 6.38922e+01 -9.17509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50098e+04 -1.52248e+04 -1.26426e+05 3.13437e+04 -9.50823e+04 Temperature Pressure (bar) Constr. rmsd 2.99818e+02 5.45178e+00 1.93477e-04 DD step 13689999 load imb.: force 16.8% Step Time Lambda 13690000 273800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17887e+03 1.21631e+04 2.96180e+01 5.42425e+01 -9.13451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53877e+04 -1.53738e+04 -1.26681e+05 3.11306e+04 -9.55502e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 2.33387e+01 1.98269e-04 DD step 13690499 load imb.: force 19.9% Step Time Lambda 13690500 273810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14455e+03 1.23897e+04 2.05518e+01 7.72240e+01 -9.14475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48794e+04 -1.51706e+04 -1.25865e+05 3.16676e+04 -9.41979e+04 Temperature Pressure (bar) Constr. rmsd 3.02916e+02 6.95373e+00 1.94437e-04 DD step 13690999 load imb.: force 18.0% Step Time Lambda 13691000 273820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29834e+03 1.23156e+04 3.62970e+01 9.41903e+01 -9.11653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52065e+04 -1.52500e+04 -1.25877e+05 3.15305e+04 -9.43468e+04 Temperature Pressure (bar) Constr. rmsd 3.01605e+02 -4.36331e+01 1.89620e-04 DD step 13691499 load imb.: force 19.2% Step Time Lambda 13691500 273830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14837e+03 1.23531e+04 4.18795e+01 4.23903e+01 -9.11547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51340e+04 -1.54619e+04 -1.26165e+05 3.09595e+04 -9.52053e+04 Temperature Pressure (bar) Constr. rmsd 2.96143e+02 -3.25655e+01 1.82218e-04 DD step 13691999 load imb.: force 22.4% Step Time Lambda 13692000 273840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07045e+03 1.21078e+04 3.56977e+01 6.51275e+01 -9.10771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48800e+04 -1.51632e+04 -1.25841e+05 3.11770e+04 -9.46642e+04 Temperature Pressure (bar) Constr. rmsd 2.98223e+02 6.70338e+01 1.87343e-04 DD step 13692499 load imb.: force 21.8% Step Time Lambda 13692500 273850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12144e+03 1.23958e+04 3.00329e+01 4.69493e+01 -9.12330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54015e+04 -1.53451e+04 -1.26385e+05 3.13188e+04 -9.50665e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 -5.50022e+01 1.92700e-04 DD step 13692999 load imb.: force 19.3% Step Time Lambda 13693000 273860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26370e+03 1.21534e+04 2.80871e+01 5.87241e+01 -9.15887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50696e+04 -1.53615e+04 -1.26516e+05 3.14201e+04 -9.50958e+04 Temperature Pressure (bar) Constr. rmsd 3.00548e+02 7.06143e+01 1.91510e-04 DD step 13693499 load imb.: force 19.0% Step Time Lambda 13693500 273870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19841e+03 1.23203e+04 2.97861e+01 7.86953e+01 -9.17594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53021e+04 -1.53937e+04 -1.26828e+05 3.14702e+04 -9.53578e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 5.55021e+01 1.94072e-04 DD step 13693999 load imb.: force 17.7% Step Time Lambda 13694000 273880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21224e+03 1.21044e+04 2.69264e+01 5.56609e+01 -9.14709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47418e+04 -1.52209e+04 -1.26034e+05 3.12192e+04 -9.48152e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 -3.40748e+01 1.85117e-04 DD step 13694499 load imb.: force 17.3% Step Time Lambda 13694500 273890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94248e+03 1.21889e+04 3.25181e+01 3.73332e+01 -9.15941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45256e+04 -1.52924e+04 -1.26211e+05 3.15650e+04 -9.46458e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 -4.11135e+01 1.97527e-04 DD step 13694999 load imb.: force 24.5% Step Time Lambda 13695000 273900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21433e+03 1.21576e+04 2.31079e+01 7.05031e+01 -9.14259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48399e+04 -1.53143e+04 -1.26115e+05 3.12587e+04 -9.48558e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 -1.90416e+01 1.97948e-04 DD step 13695499 load imb.: force 18.1% Step Time Lambda 13695500 273910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04832e+03 1.22100e+04 4.41536e+01 4.99428e+01 -9.13435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47364e+04 -1.52443e+04 -1.25972e+05 3.13119e+04 -9.46599e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 -7.01853e+01 1.95947e-04 DD step 13695999 load imb.: force 19.0% Step Time Lambda 13696000 273920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02229e+03 1.23711e+04 1.63866e+01 7.71750e+01 -9.14167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50121e+04 -1.55140e+04 -1.26456e+05 3.09072e+04 -9.55487e+04 Temperature Pressure (bar) Constr. rmsd 2.95642e+02 -2.22617e+01 1.85739e-04 DD step 13696499 load imb.: force 19.1% Step Time Lambda 13696500 273930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19431e+03 1.22924e+04 3.13774e+01 4.51088e+01 -9.12881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54398e+04 -1.53423e+04 -1.26507e+05 3.14472e+04 -9.50598e+04 Temperature Pressure (bar) Constr. rmsd 3.00807e+02 5.15686e+01 1.86143e-04 DD step 13696999 load imb.: force 17.6% Step Time Lambda 13697000 273940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92733e+03 1.21949e+04 2.50186e+01 6.13997e+01 -9.09285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48188e+04 -1.51900e+04 -1.25729e+05 3.16185e+04 -9.41101e+04 Temperature Pressure (bar) Constr. rmsd 3.02446e+02 1.99904e+01 1.96694e-04 DD step 13697499 load imb.: force 20.3% Step Time Lambda 13697500 273950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27759e+03 1.22401e+04 3.55258e+01 8.87444e+01 -9.07179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50075e+04 -1.52634e+04 -1.25347e+05 3.15118e+04 -9.38351e+04 Temperature Pressure (bar) Constr. rmsd 3.01426e+02 8.26041e+01 1.88949e-04 DD step 13697999 load imb.: force 20.3% Step Time Lambda 13698000 273960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05671e+03 1.22376e+04 4.29855e+01 5.88631e+01 -9.12971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49701e+04 -1.54283e+04 -1.26299e+05 3.10574e+04 -9.52419e+04 Temperature Pressure (bar) Constr. rmsd 2.97080e+02 -1.42988e+01 1.90056e-04 DD step 13698499 load imb.: force 18.7% Step Time Lambda 13698500 273970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15094e+03 1.23950e+04 4.44710e+01 9.08017e+01 -9.17668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56700e+04 -1.53140e+04 -1.27070e+05 3.12599e+04 -9.58096e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 1.84665e+01 1.89058e-04 DD step 13698999 load imb.: force 18.4% Step Time Lambda 13699000 273980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12112e+03 1.20023e+04 3.77733e+01 8.87823e+01 -9.19485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45455e+04 -1.52194e+04 -1.26463e+05 3.18707e+04 -9.45928e+04 Temperature Pressure (bar) Constr. rmsd 3.04859e+02 -1.00638e+02 1.92327e-04 DD step 13699499 load imb.: force 20.0% Step Time Lambda 13699500 273990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16412e+03 1.24186e+04 3.18181e+01 5.74251e+01 -9.12282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50382e+04 -1.53938e+04 -1.25988e+05 3.15810e+04 -9.44072e+04 Temperature Pressure (bar) Constr. rmsd 3.02087e+02 8.78139e+01 1.92906e-04 DD step 13699999 load imb.: force 17.8% Step Time Lambda 13700000 274000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29912e+03 1.23830e+04 3.88194e+01 3.86720e+01 -9.07798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52246e+04 -1.54209e+04 -1.25666e+05 3.16814e+04 -9.39843e+04 Temperature Pressure (bar) Constr. rmsd 3.03048e+02 4.44301e+01 2.04858e-04 DD step 13700499 load imb.: force 20.1% Step Time Lambda 13700500 274010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10075e+03 1.23023e+04 3.19497e+01 6.67781e+01 -9.14718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48280e+04 -1.53101e+04 -1.26108e+05 3.19364e+04 -9.41718e+04 Temperature Pressure (bar) Constr. rmsd 3.05488e+02 -7.53210e+00 1.95964e-04 DD step 13700999 load imb.: force 21.1% Step Time Lambda 13701000 274020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18147e+03 1.24414e+04 3.55089e+01 7.28016e+01 -9.11192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55164e+04 -1.53654e+04 -1.26270e+05 3.13672e+04 -9.49026e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 5.22491e+01 1.93869e-04 DD step 13701499 load imb.: force 20.4% Step Time Lambda 13701500 274030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03814e+03 1.22485e+04 2.37019e+01 7.18667e+01 -9.11971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53820e+04 -1.53585e+04 -1.26555e+05 3.11129e+04 -9.54425e+04 Temperature Pressure (bar) Constr. rmsd 2.97610e+02 -8.74535e+00 1.90564e-04 DD step 13701999 load imb.: force 19.8% Step Time Lambda 13702000 274040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31131e+03 1.23330e+04 3.28520e+01 6.40090e+01 -9.11807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50855e+04 -1.51913e+04 -1.25716e+05 3.14294e+04 -9.42869e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 2.26495e+00 2.01555e-04 DD step 13702499 load imb.: force 20.6% Step Time Lambda 13702500 274050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04933e+03 1.24281e+04 2.86651e+01 8.74557e+01 -9.11341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47710e+04 -1.52985e+04 -1.25610e+05 3.07305e+04 -9.48796e+04 Temperature Pressure (bar) Constr. rmsd 2.93952e+02 -2.63963e+01 1.96322e-04 DD step 13702999 load imb.: force 22.2% Step Time Lambda 13703000 274060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10654e+03 1.22862e+04 2.67391e+01 6.22858e+01 -9.13400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49435e+04 -1.52475e+04 -1.26049e+05 3.16422e+04 -9.44070e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 5.16748e+01 1.95725e-04 DD step 13703499 load imb.: force 19.7% Step Time Lambda 13703500 274070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13798e+03 1.22598e+04 3.55204e+01 7.09285e+01 -9.13787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48682e+04 -1.52766e+04 -1.26019e+05 3.08337e+04 -9.51856e+04 Temperature Pressure (bar) Constr. rmsd 2.94939e+02 -2.38120e+01 1.91176e-04 DD step 13703999 load imb.: force 18.8% Step Time Lambda 13704000 274080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17314e+03 1.22216e+04 2.22991e+01 5.52491e+01 -9.07150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50616e+04 -1.52184e+04 -1.25523e+05 3.14472e+04 -9.40754e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 -9.72044e+00 1.89498e-04 DD step 13704499 load imb.: force 19.6% Step Time Lambda 13704500 274090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95797e+03 1.22649e+04 3.75651e+01 5.50654e+01 -9.09953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48174e+04 -1.51547e+04 -1.25652e+05 3.09212e+04 -9.47307e+04 Temperature Pressure (bar) Constr. rmsd 2.95777e+02 2.56937e+00 1.90437e-04 DD step 13704999 load imb.: force 20.6% Step Time Lambda 13705000 274100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18945e+03 1.21940e+04 1.76573e+01 6.69743e+01 -9.13017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47829e+04 -1.51742e+04 -1.25791e+05 3.10449e+04 -9.47459e+04 Temperature Pressure (bar) Constr. rmsd 2.96959e+02 6.98836e+00 1.89493e-04 DD step 13705499 load imb.: force 19.8% Step Time Lambda 13705500 274110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99187e+03 1.23395e+04 3.68978e+01 6.24205e+01 -9.15098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48752e+04 -1.52103e+04 -1.26165e+05 3.13343e+04 -9.48303e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 6.19614e+01 2.01822e-04 DD step 13705999 load imb.: force 20.7% Step Time Lambda 13706000 274120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13250e+03 1.22919e+04 2.12218e+01 6.02400e+01 -9.06815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49632e+04 -1.52467e+04 -1.25386e+05 3.15382e+04 -9.38473e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 -1.96243e+01 1.91115e-04 DD step 13706499 load imb.: force 17.6% Step Time Lambda 13706500 274130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09779e+03 1.21808e+04 4.81946e+01 5.13713e+01 -9.06921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51236e+04 -1.52933e+04 -1.25731e+05 3.12292e+04 -9.45017e+04 Temperature Pressure (bar) Constr. rmsd 2.98723e+02 2.09021e+01 1.96318e-04 DD step 13706999 load imb.: force 18.8% Step Time Lambda 13707000 274140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06133e+03 1.23536e+04 3.16014e+01 6.07615e+01 -9.15270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52088e+04 -1.54756e+04 -1.26704e+05 3.10173e+04 -9.56868e+04 Temperature Pressure (bar) Constr. rmsd 2.96696e+02 2.75724e+01 1.92677e-04 DD step 13707499 load imb.: force 20.5% Step Time Lambda 13707500 274150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22083e+03 1.20433e+04 2.87155e+01 5.88451e+01 -9.12532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49256e+04 -1.52311e+04 -1.26058e+05 3.14502e+04 -9.46081e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 -5.10791e+01 2.01541e-04 DD step 13707999 load imb.: force 18.0% Step Time Lambda 13708000 274160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98576e+03 1.22052e+04 2.92153e+01 6.06872e+01 -9.12516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45553e+04 -1.52861e+04 -1.25812e+05 3.13365e+04 -9.44758e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 8.15789e+00 1.96643e-04 DD step 13708499 load imb.: force 18.6% Step Time Lambda 13708500 274170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09071e+03 1.20082e+04 3.27178e+01 4.92895e+01 -9.05623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49741e+04 -1.51571e+04 -1.25513e+05 3.10030e+04 -9.45095e+04 Temperature Pressure (bar) Constr. rmsd 2.96559e+02 -7.97634e-01 1.87945e-04 DD step 13708999 load imb.: force 18.7% Step Time Lambda 13709000 274180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99249e+03 1.21153e+04 1.70969e+01 6.75029e+01 -9.07248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44094e+04 -1.50587e+04 -1.25001e+05 3.15736e+04 -9.34270e+04 Temperature Pressure (bar) Constr. rmsd 3.02017e+02 -7.39467e+01 1.98540e-04 DD step 13709499 load imb.: force 16.8% Step Time Lambda 13709500 274190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14655e+03 1.22894e+04 3.03772e+01 5.19588e+01 -9.16838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47876e+04 -1.51999e+04 -1.26153e+05 3.16851e+04 -9.44678e+04 Temperature Pressure (bar) Constr. rmsd 3.03084e+02 -6.57179e+00 1.97702e-04 DD step 13709999 load imb.: force 17.6% Step Time Lambda 13710000 274200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97715e+03 1.21411e+04 2.00789e+01 6.33582e+01 -9.12713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55907e+04 -1.52618e+04 -1.26922e+05 3.13571e+04 -9.55651e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 -7.30615e+00 1.98071e-04 DD step 13710499 load imb.: force 19.2% Step Time Lambda 13710500 274210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23913e+03 1.25400e+04 3.21264e+01 5.32900e+01 -9.12287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50663e+04 -1.53310e+04 -1.25762e+05 3.15117e+04 -9.42498e+04 Temperature Pressure (bar) Constr. rmsd 3.01425e+02 -3.39044e-02 2.05291e-04 DD step 13710999 load imb.: force 18.2% Step Time Lambda 13711000 274220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17461e+03 1.22476e+04 2.73759e+01 5.43743e+01 -9.09179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43265e+04 -1.52524e+04 -1.24993e+05 3.14393e+04 -9.35536e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 4.59060e+01 1.89524e-04 DD step 13711499 load imb.: force 18.2% Step Time Lambda 13711500 274230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14521e+03 1.23559e+04 3.31043e+01 6.30747e+01 -9.13057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47378e+04 -1.53928e+04 -1.25839e+05 3.14753e+04 -9.43636e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 2.62533e+01 2.01504e-04 DD step 13711999 load imb.: force 23.1% Step Time Lambda 13712000 274240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21566e+03 1.21201e+04 3.87707e+01 6.67006e+01 -9.13772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50725e+04 -1.53692e+04 -1.26378e+05 3.11568e+04 -9.52209e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 -1.19069e+01 1.95004e-04 DD step 13712499 load imb.: force 19.9% Step Time Lambda 13712500 274250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05472e+03 1.23871e+04 2.27777e+01 4.51031e+01 -9.07092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49214e+04 -1.52916e+04 -1.25412e+05 3.12049e+04 -9.42076e+04 Temperature Pressure (bar) Constr. rmsd 2.98490e+02 7.39618e+01 1.92926e-04 DD step 13712999 load imb.: force 15.7% Step Time Lambda 13713000 274260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98932e+03 1.22636e+04 2.36428e+01 5.33291e+01 -9.14258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47137e+04 -1.51813e+04 -1.25991e+05 3.12104e+04 -9.47805e+04 Temperature Pressure (bar) Constr. rmsd 2.98542e+02 3.47173e+01 1.96469e-04 DD step 13713499 load imb.: force 17.5% Step Time Lambda 13713500 274270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02309e+03 1.21352e+04 2.58105e+01 8.77770e+01 -9.16110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47244e+04 -1.51346e+04 -1.26198e+05 3.18085e+04 -9.43896e+04 Temperature Pressure (bar) Constr. rmsd 3.04264e+02 4.02562e+01 1.99784e-04 DD step 13713999 load imb.: force 17.3% Step Time Lambda 13714000 274280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15315e+03 1.21960e+04 2.51130e+01 6.70656e+01 -9.13811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51119e+04 -1.53466e+04 -1.26398e+05 3.16603e+04 -9.47379e+04 Temperature Pressure (bar) Constr. rmsd 3.02846e+02 4.10780e+01 1.96496e-04 DD step 13714499 load imb.: force 21.1% Step Time Lambda 13714500 274290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01486e+03 1.22128e+04 2.90138e+01 7.20994e+01 -9.15840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49214e+04 -1.52302e+04 -1.26407e+05 3.14106e+04 -9.49962e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 1.45418e+01 1.98852e-04 DD step 13714999 load imb.: force 22.4% Step Time Lambda 13715000 274300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21781e+03 1.23649e+04 2.66335e+01 5.06075e+01 -9.11459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47270e+04 -1.53606e+04 -1.25574e+05 3.13087e+04 -9.42649e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 5.32153e+01 2.01329e-04 DD step 13715499 load imb.: force 23.5% Step Time Lambda 13715500 274310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11382e+03 1.22457e+04 3.06744e+01 8.24896e+01 -9.13875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46896e+04 -1.51748e+04 -1.25779e+05 3.13010e+04 -9.44782e+04 Temperature Pressure (bar) Constr. rmsd 2.99409e+02 1.21350e+02 1.93360e-04 DD step 13715999 load imb.: force 17.2% Step Time Lambda 13716000 274320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33393e+03 1.24908e+04 2.92029e+01 6.17192e+01 -9.17912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49095e+04 -1.54299e+04 -1.26215e+05 3.15424e+04 -9.46724e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 6.45931e+01 1.91568e-04 DD step 13716499 load imb.: force 19.2% Step Time Lambda 13716500 274330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16134e+03 1.25443e+04 2.87879e+01 6.54009e+01 -9.08393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55831e+04 -1.54569e+04 -1.26079e+05 3.11709e+04 -9.49085e+04 Temperature Pressure (bar) Constr. rmsd 2.98165e+02 -1.52536e+01 1.98372e-04 DD step 13716999 load imb.: force 20.4% Step Time Lambda 13717000 274340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12455e+03 1.22896e+04 3.93904e+01 4.34413e+01 -9.14978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47165e+04 -1.51557e+04 -1.25873e+05 3.18979e+04 -9.39751e+04 Temperature Pressure (bar) Constr. rmsd 3.05119e+02 -8.48961e+01 2.00366e-04 DD step 13717499 load imb.: force 18.6% Step Time Lambda 13717500 274350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93976e+03 1.26808e+04 2.91744e+01 7.32520e+01 -9.15054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50265e+04 -1.54160e+04 -1.26225e+05 3.14311e+04 -9.47938e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 -7.77531e+00 1.90933e-04 DD step 13717999 load imb.: force 20.8% Step Time Lambda 13718000 274360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98685e+03 1.23917e+04 2.90882e+01 5.92388e+01 -9.12706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54791e+04 -1.53655e+04 -1.26648e+05 3.21569e+04 -9.44915e+04 Temperature Pressure (bar) Constr. rmsd 3.07597e+02 2.66571e+01 2.08365e-04 DD step 13718499 load imb.: force 21.9% Step Time Lambda 13718500 274370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95635e+03 1.22128e+04 3.71527e+01 5.72945e+01 -9.12037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50324e+04 -1.53153e+04 -1.26288e+05 3.13508e+04 -9.49370e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 -7.29732e+01 2.05786e-04 DD step 13718999 load imb.: force 18.9% Step Time Lambda 13719000 274380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97637e+03 1.22075e+04 2.35195e+01 6.83884e+01 -9.16514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45103e+04 -1.52966e+04 -1.26182e+05 3.13136e+04 -9.48689e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 -8.66641e+01 1.88161e-04 DD step 13719499 load imb.: force 19.5% Step Time Lambda 13719500 274390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22740e+03 1.22147e+04 4.14967e+01 5.58764e+01 -9.11946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37783e+04 -1.53823e+04 -1.24816e+05 3.14737e+04 -9.33421e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 -5.69464e+01 1.99157e-04 DD step 13719999 load imb.: force 21.0% Step Time Lambda 13720000 274400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24279e+03 1.23808e+04 3.30400e+01 7.09679e+01 -9.10022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49517e+04 -1.54685e+04 -1.25695e+05 3.18048e+04 -9.38900e+04 Temperature Pressure (bar) Constr. rmsd 3.04229e+02 -1.34971e+01 2.03218e-04 DD step 13720499 load imb.: force 18.7% Step Time Lambda 13720500 274410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16804e+03 1.22256e+04 3.06961e+01 4.48564e+01 -9.15976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48814e+04 -1.52086e+04 -1.26218e+05 3.16486e+04 -9.45698e+04 Temperature Pressure (bar) Constr. rmsd 3.02734e+02 1.15469e+02 2.09030e-04 DD step 13720999 load imb.: force 17.4% Step Time Lambda 13721000 274420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18756e+03 1.21212e+04 2.38645e+01 4.15424e+01 -9.09283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47947e+04 -1.52882e+04 -1.25637e+05 3.13277e+04 -9.43093e+04 Temperature Pressure (bar) Constr. rmsd 2.99665e+02 -7.90696e+00 1.90320e-04 DD step 13721499 load imb.: force 20.2% Step Time Lambda 13721500 274430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23316e+03 1.20491e+04 2.78652e+01 5.22482e+01 -9.09917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48477e+04 -1.53208e+04 -1.25798e+05 3.15802e+04 -9.42176e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 9.37617e+01 2.01099e-04 DD step 13721999 load imb.: force 18.3% Step Time Lambda 13722000 274440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29027e+03 1.21578e+04 3.01930e+01 6.88308e+01 -9.14080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48612e+04 -1.53117e+04 -1.26034e+05 3.13897e+04 -9.46440e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 4.68708e+01 2.02355e-04 DD step 13722499 load imb.: force 17.6% Step Time Lambda 13722500 274450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32037e+03 1.24400e+04 2.56165e+01 6.22929e+01 -9.19172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51471e+04 -1.54970e+04 -1.26713e+05 3.16043e+04 -9.51088e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 3.67882e+01 2.00433e-04 DD step 13722999 load imb.: force 24.4% Step Time Lambda 13723000 274460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04995e+03 1.23662e+04 2.45674e+01 5.89299e+01 -9.13389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51025e+04 -1.53514e+04 -1.26293e+05 3.15729e+04 -9.47203e+04 Temperature Pressure (bar) Constr. rmsd 3.02010e+02 3.04902e+01 2.08312e-04 DD step 13723499 load imb.: force 18.8% Step Time Lambda 13723500 274470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13434e+03 1.22962e+04 3.46137e+01 3.47948e+01 -9.14477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49198e+04 -1.53705e+04 -1.26238e+05 3.13983e+04 -9.48398e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 -3.45677e+01 1.97162e-04 DD step 13723999 load imb.: force 18.1% Step Time Lambda 13724000 274480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19107e+03 1.22681e+04 2.69976e+01 4.90781e+01 -9.13613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51868e+04 -1.53559e+04 -1.26369e+05 3.14502e+04 -9.49185e+04 Temperature Pressure (bar) Constr. rmsd 3.00836e+02 2.74653e+01 2.06016e-04 DD step 13724499 load imb.: force 18.1% Step Time Lambda 13724500 274490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03248e+03 1.21053e+04 1.46403e+01 7.24663e+01 -9.10583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39427e+04 -1.51272e+04 -1.24903e+05 3.15608e+04 -9.33426e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 -7.63767e+00 1.96328e-04 DD step 13724999 load imb.: force 21.4% Step Time Lambda 13725000 274500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95130e+03 1.19957e+04 3.30942e+01 4.79839e+01 -9.09200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47350e+04 -1.51130e+04 -1.25740e+05 3.14087e+04 -9.43312e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 -4.06547e+01 1.95356e-04 DD step 13725499 load imb.: force 18.4% Step Time Lambda 13725500 274510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12945e+03 1.22805e+04 2.59438e+01 6.47897e+01 -9.08898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56119e+04 -1.53301e+04 -1.26331e+05 3.16856e+04 -9.46455e+04 Temperature Pressure (bar) Constr. rmsd 3.03088e+02 3.86125e+01 1.97537e-04 DD step 13725999 load imb.: force 16.6% Step Time Lambda 13726000 274520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23123e+03 1.21996e+04 1.80146e+01 5.47751e+01 -9.10589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43836e+04 -1.52329e+04 -1.25172e+05 3.13511e+04 -9.38208e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -4.16407e+01 1.86721e-04 DD step 13726499 load imb.: force 19.9% Step Time Lambda 13726500 274530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15803e+03 1.22162e+04 4.18709e+01 6.07606e+01 -9.09384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48912e+04 -1.53408e+04 -1.25693e+05 3.16507e+04 -9.40427e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 -3.90315e+01 1.97704e-04 DD step 13726999 load imb.: force 18.3% Step Time Lambda 13727000 274540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15611e+03 1.21415e+04 4.22381e+01 7.80111e+01 -9.15485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44299e+04 -1.51918e+04 -1.25752e+05 3.18439e+04 -9.39084e+04 Temperature Pressure (bar) Constr. rmsd 3.04603e+02 4.62501e+01 2.04040e-04 DD step 13727499 load imb.: force 20.9% Step Time Lambda 13727500 274550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18058e+03 1.23002e+04 2.40212e+01 7.40793e+01 -9.17459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45544e+04 -1.52671e+04 -1.25988e+05 3.13392e+04 -9.46492e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 -4.10535e+01 1.94392e-04 DD step 13727999 load imb.: force 18.7% Step Time Lambda 13728000 274560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24901e+03 1.22505e+04 3.24735e+01 6.42370e+01 -9.12134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49535e+04 -1.51786e+04 -1.25749e+05 3.13950e+04 -9.43542e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 -2.27397e+01 1.94465e-04 DD step 13728499 load imb.: force 20.1% Step Time Lambda 13728500 274570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13038e+03 1.23895e+04 2.91200e+01 6.34572e+01 -9.05762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56627e+04 -1.53577e+04 -1.25984e+05 3.13872e+04 -9.45969e+04 Temperature Pressure (bar) Constr. rmsd 3.00234e+02 8.98409e+01 1.96905e-04 DD step 13728999 load imb.: force 17.0% Step Time Lambda 13729000 274580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21355e+03 1.19320e+04 1.92143e+01 8.16959e+01 -9.11042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44285e+04 -1.52267e+04 -1.25513e+05 3.17245e+04 -9.37886e+04 Temperature Pressure (bar) Constr. rmsd 3.03460e+02 4.88764e+01 2.03386e-04 DD step 13729499 load imb.: force 17.0% Step Time Lambda 13729500 274590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04257e+03 1.22891e+04 3.24244e+01 6.50960e+01 -9.11349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55090e+04 -1.53528e+04 -1.26567e+05 3.18065e+04 -9.47609e+04 Temperature Pressure (bar) Constr. rmsd 3.04245e+02 3.93818e+01 1.88287e-04 DD step 13729999 load imb.: force 17.2% Step Time Lambda 13730000 274600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97353e+03 1.21405e+04 3.34593e+01 6.01019e+01 -9.04515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52181e+04 -1.50968e+04 -1.25559e+05 3.15786e+04 -9.39803e+04 Temperature Pressure (bar) Constr. rmsd 3.02065e+02 -2.99720e+01 2.09425e-04 DD step 13730499 load imb.: force 19.7% Step Time Lambda 13730500 274610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05023e+03 1.21079e+04 2.71656e+01 4.04598e+01 -9.12243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40751e+04 -1.52371e+04 -1.25311e+05 3.14658e+04 -9.38450e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 -8.47195e+01 1.95292e-04 DD step 13730999 load imb.: force 18.2% Step Time Lambda 13731000 274620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20631e+03 1.23443e+04 1.09111e+01 5.99305e+01 -9.12954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49207e+04 -1.53460e+04 -1.25941e+05 3.17910e+04 -9.41496e+04 Temperature Pressure (bar) Constr. rmsd 3.04097e+02 8.06248e+01 2.03975e-04 DD step 13731499 load imb.: force 16.6% Step Time Lambda 13731500 274630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18476e+03 1.21740e+04 4.06889e+01 4.12449e+01 -9.03637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48852e+04 -1.53035e+04 -1.25112e+05 3.07787e+04 -9.43329e+04 Temperature Pressure (bar) Constr. rmsd 2.94413e+02 -1.83239e+01 1.88938e-04 DD step 13731999 load imb.: force 16.9% Step Time Lambda 13732000 274640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03541e+03 1.19409e+04 3.21047e+01 9.04985e+01 -9.09967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46148e+04 -1.51127e+04 -1.25625e+05 3.10468e+04 -9.45785e+04 Temperature Pressure (bar) Constr. rmsd 2.96977e+02 1.43024e+01 1.99354e-04 DD step 13732499 load imb.: force 22.2% Step Time Lambda 13732500 274650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06268e+03 1.22060e+04 3.45615e+01 9.10989e+01 -9.10575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49471e+04 -1.52629e+04 -1.25873e+05 3.13150e+04 -9.45580e+04 Temperature Pressure (bar) Constr. rmsd 2.99544e+02 4.31976e+01 1.92217e-04 DD step 13732999 load imb.: force 18.5% Step Time Lambda 13733000 274660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05477e+03 1.25354e+04 3.87304e+01 6.04253e+01 -9.06070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54378e+04 -1.52981e+04 -1.25654e+05 3.17517e+04 -9.39018e+04 Temperature Pressure (bar) Constr. rmsd 3.03720e+02 -2.48984e+00 2.07571e-04 DD step 13733499 load imb.: force 17.7% Step Time Lambda 13733500 274670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04076e+03 1.21590e+04 3.06123e+01 5.01535e+01 -9.11643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50167e+04 -1.52775e+04 -1.26178e+05 3.12594e+04 -9.49187e+04 Temperature Pressure (bar) Constr. rmsd 2.99011e+02 -8.67831e+01 1.95141e-04 DD step 13733999 load imb.: force 17.4% Step Time Lambda 13734000 274680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08514e+03 1.23214e+04 3.85794e+01 7.10953e+01 -9.13115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50139e+04 -1.52543e+04 -1.26063e+05 3.12096e+04 -9.48539e+04 Temperature Pressure (bar) Constr. rmsd 2.98535e+02 4.05874e+01 1.81447e-04 DD step 13734499 load imb.: force 19.3% Step Time Lambda 13734500 274690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05047e+03 1.20574e+04 2.31163e+01 7.25786e+01 -9.15997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47354e+04 -1.52705e+04 -1.26402e+05 3.11963e+04 -9.52058e+04 Temperature Pressure (bar) Constr. rmsd 2.98408e+02 2.19996e+01 1.88949e-04 DD step 13734999 load imb.: force 19.1% Step Time Lambda 13735000 274700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23100e+03 1.21887e+04 4.58419e+01 5.26426e+01 -9.14965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53384e+04 -1.52992e+04 -1.26616e+05 3.16197e+04 -9.49962e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 5.07036e+01 1.98484e-04 DD step 13735499 load imb.: force 19.7% Step Time Lambda 13735500 274710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05971e+03 1.22095e+04 3.03224e+01 5.39089e+01 -9.14181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50648e+04 -1.52892e+04 -1.26419e+05 3.18608e+04 -9.45579e+04 Temperature Pressure (bar) Constr. rmsd 3.04764e+02 -1.33613e+01 1.97465e-04 DD step 13735999 load imb.: force 17.9% Step Time Lambda 13736000 274720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18203e+03 1.21798e+04 2.41624e+01 5.32710e+01 -9.08532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49242e+04 -1.53023e+04 -1.25640e+05 3.08244e+04 -9.48161e+04 Temperature Pressure (bar) Constr. rmsd 2.94850e+02 4.97215e+01 1.98606e-04 DD step 13736499 load imb.: force 18.5% Step Time Lambda 13736500 274730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24505e+03 1.21049e+04 3.70140e+01 5.11110e+01 -9.13704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41757e+04 -1.52962e+04 -1.25404e+05 3.13319e+04 -9.40723e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 -1.08934e+02 1.87678e-04 DD step 13736999 load imb.: force 18.0% Step Time Lambda 13737000 274740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28309e+03 1.21876e+04 3.08317e+01 8.66695e+01 -9.10818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41709e+04 -1.51092e+04 -1.24774e+05 3.15225e+04 -9.32512e+04 Temperature Pressure (bar) Constr. rmsd 3.01528e+02 -2.81969e+01 2.03247e-04 DD step 13737499 load imb.: force 19.0% Step Time Lambda 13737500 274750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19958e+03 1.20170e+04 5.32442e+01 5.82036e+01 -9.10362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50560e+04 -1.51324e+04 -1.25896e+05 3.15446e+04 -9.43518e+04 Temperature Pressure (bar) Constr. rmsd 3.01740e+02 4.43413e+01 1.94178e-04 DD step 13737999 load imb.: force 18.1% Step Time Lambda 13738000 274760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98323e+03 1.23186e+04 3.54742e+01 5.92169e+01 -9.13693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47153e+04 -1.52577e+04 -1.25946e+05 3.11010e+04 -9.48449e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 -7.88204e+01 1.91704e-04 DD step 13738499 load imb.: force 18.9% Step Time Lambda 13738500 274770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40194e+03 1.22510e+04 2.81310e+01 7.44918e+01 -9.06420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52053e+04 -1.55154e+04 -1.25607e+05 3.11860e+04 -9.44212e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 -1.15651e+01 1.85659e-04 DD step 13738999 load imb.: force 17.4% Step Time Lambda 13739000 274780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14074e+03 1.21667e+04 2.65334e+01 4.95466e+01 -9.11655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46952e+04 -1.51995e+04 -1.25677e+05 3.14033e+04 -9.42734e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 2.30003e+01 1.97061e-04 DD step 13739499 load imb.: force 20.3% Step Time Lambda 13739500 274790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04889e+03 1.21689e+04 3.46738e+01 5.40425e+01 -9.11863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48656e+04 -1.52567e+04 -1.26002e+05 3.11024e+04 -9.48997e+04 Temperature Pressure (bar) Constr. rmsd 2.97510e+02 -3.57170e+01 1.86339e-04 DD step 13739999 load imb.: force 18.0% Step Time Lambda 13740000 274800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20500e+03 1.22352e+04 2.95236e+01 4.12315e+01 -9.15817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40397e+04 -1.51178e+04 -1.25228e+05 3.10731e+04 -9.41551e+04 Temperature Pressure (bar) Constr. rmsd 2.97229e+02 -2.94665e+01 1.95675e-04 DD step 13740499 load imb.: force 19.2% Step Time Lambda 13740500 274810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10200e+03 1.20981e+04 4.66973e+01 7.62295e+01 -9.14126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45362e+04 -1.53656e+04 -1.25991e+05 3.13034e+04 -9.46880e+04 Temperature Pressure (bar) Constr. rmsd 2.99432e+02 -1.96262e+01 1.90535e-04 DD step 13740999 load imb.: force 21.4% Step Time Lambda 13741000 274820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20227e+03 1.22566e+04 3.12269e+01 6.19379e+01 -9.15345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49591e+04 -1.53864e+04 -1.26328e+05 3.14683e+04 -9.48596e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 -1.99391e+01 1.90540e-04 DD step 13741499 load imb.: force 18.9% Step Time Lambda 13741500 274830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10608e+03 1.19981e+04 2.82739e+01 7.70329e+01 -9.13872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47084e+04 -1.51017e+04 -1.25988e+05 3.15241e+04 -9.44637e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 -1.96034e+01 1.87424e-04 DD step 13741999 load imb.: force 22.0% Step Time Lambda 13742000 274840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25323e+03 1.20994e+04 1.44713e+01 7.19899e+01 -9.08623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49585e+04 -1.53334e+04 -1.25715e+05 3.16234e+04 -9.40917e+04 Temperature Pressure (bar) Constr. rmsd 3.02493e+02 5.56411e+01 1.99348e-04 DD step 13742499 load imb.: force 18.0% Step Time Lambda 13742500 274850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99886e+03 1.22209e+04 4.04222e+01 6.50150e+01 -9.12695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48143e+04 -1.52289e+04 -1.25987e+05 3.15784e+04 -9.44090e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 8.87416e+01 1.94947e-04 DD step 13742999 load imb.: force 18.5% Step Time Lambda 13743000 274860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98919e+03 1.23789e+04 3.29772e+01 7.01909e+01 -9.09476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46160e+04 -1.52989e+04 -1.25391e+05 3.12513e+04 -9.41400e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 -9.93587e+01 1.89792e-04 DD step 13743499 load imb.: force 20.1% Step Time Lambda 13743500 274870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15488e+03 1.21900e+04 2.70426e+01 5.96200e+01 -9.08413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46473e+04 -1.52309e+04 -1.25288e+05 3.12833e+04 -9.40047e+04 Temperature Pressure (bar) Constr. rmsd 2.99240e+02 3.31707e+01 2.03821e-04 DD step 13743999 load imb.: force 20.7% Step Time Lambda 13744000 274880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93558e+03 1.23046e+04 2.75273e+01 6.37467e+01 -9.10576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46753e+04 -1.52100e+04 -1.25611e+05 3.16485e+04 -9.39630e+04 Temperature Pressure (bar) Constr. rmsd 3.02734e+02 -4.70818e+00 2.04443e-04 DD step 13744499 load imb.: force 17.4% Step Time Lambda 13744500 274890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24485e+03 1.23046e+04 1.74898e+01 5.67686e+01 -9.12045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42981e+04 -1.53118e+04 -1.25191e+05 3.12377e+04 -9.39530e+04 Temperature Pressure (bar) Constr. rmsd 2.98804e+02 7.71073e+00 1.88567e-04 DD step 13744999 load imb.: force 19.3% Step Time Lambda 13745000 274900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07077e+03 1.21134e+04 2.77018e+01 6.09868e+01 -9.15294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43135e+04 -1.51950e+04 -1.25765e+05 3.17652e+04 -9.39999e+04 Temperature Pressure (bar) Constr. rmsd 3.03849e+02 -3.43681e+01 1.94237e-04 DD step 13745499 load imb.: force 18.3% Step Time Lambda 13745500 274910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19897e+03 1.22103e+04 2.45320e+01 6.81446e+01 -9.18380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45419e+04 -1.52349e+04 -1.26113e+05 3.12817e+04 -9.48311e+04 Temperature Pressure (bar) Constr. rmsd 2.99225e+02 7.71990e+00 1.96618e-04 DD step 13745999 load imb.: force 19.5% Step Time Lambda 13746000 274920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07947e+03 1.22596e+04 1.76376e+01 6.80172e+01 -9.16276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46829e+04 -1.52335e+04 -1.26119e+05 3.13784e+04 -9.47409e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 -6.87964e+01 1.99263e-04 DD step 13746499 load imb.: force 17.3% Step Time Lambda 13746500 274930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04263e+03 1.21918e+04 2.34380e+01 5.40081e+01 -9.16231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46922e+04 -1.51238e+04 -1.26127e+05 3.08546e+04 -9.52726e+04 Temperature Pressure (bar) Constr. rmsd 2.95139e+02 1.07877e+01 1.84432e-04 DD step 13746999 load imb.: force 17.9% Step Time Lambda 13747000 274940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99819e+03 1.20495e+04 1.88828e+01 7.99405e+01 -9.12534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52047e+04 -1.51036e+04 -1.26415e+05 3.14131e+04 -9.50019e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 -1.92599e+01 1.92637e-04 DD step 13747499 load imb.: force 21.5% Step Time Lambda 13747500 274950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12602e+03 1.21479e+04 5.30249e+01 6.57271e+01 -9.09413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47414e+04 -1.52766e+04 -1.25567e+05 3.14134e+04 -9.41533e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 8.42235e+01 1.94223e-04 DD step 13747999 load imb.: force 16.9% Step Time Lambda 13748000 274960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12812e+03 1.22418e+04 1.77507e+01 6.41402e+01 -9.14196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48216e+04 -1.53110e+04 -1.26100e+05 3.16130e+04 -9.44873e+04 Temperature Pressure (bar) Constr. rmsd 3.02394e+02 6.84750e+01 2.09885e-04 DD step 13748499 load imb.: force 19.2% Step Time Lambda 13748500 274970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07321e+03 1.22402e+04 3.31951e+01 5.44757e+01 -9.14464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50781e+04 -1.53463e+04 -1.26470e+05 3.17005e+04 -9.47692e+04 Temperature Pressure (bar) Constr. rmsd 3.03231e+02 -3.84852e+01 2.05471e-04 DD step 13748999 load imb.: force 20.1% Step Time Lambda 13749000 274980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09840e+03 1.22374e+04 3.31375e+01 7.86435e+01 -9.11342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45282e+04 -1.52430e+04 -1.25458e+05 3.13088e+04 -9.41491e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 7.86337e+01 1.96689e-04 DD step 13749499 load imb.: force 20.8% Step Time Lambda 13749500 274990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02182e+03 1.21068e+04 3.60582e+01 7.79677e+01 -9.18696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45576e+04 -1.50959e+04 -1.26280e+05 3.13785e+04 -9.49020e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 1.63995e+01 1.97444e-04 DD step 13749999 load imb.: force 16.2% Step Time Lambda 13750000 275000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00543e+03 1.24068e+04 2.52694e+01 6.94320e+01 -9.14204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52347e+04 -1.53600e+04 -1.26508e+05 3.20380e+04 -9.44702e+04 Temperature Pressure (bar) Constr. rmsd 3.06459e+02 1.14768e+02 2.15114e-04 DD step 13750499 load imb.: force 20.8% Step Time Lambda 13750500 275010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13343e+03 1.22332e+04 1.53158e+01 7.21560e+01 -9.14962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43412e+04 -1.51538e+04 -1.25537e+05 3.12290e+04 -9.43081e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 -2.31622e+01 1.87975e-04 DD step 13750999 load imb.: force 17.1% Step Time Lambda 13751000 275020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06624e+03 1.23422e+04 2.06937e+01 5.46741e+01 -9.10375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51806e+04 -1.53376e+04 -1.26072e+05 3.15954e+04 -9.44765e+04 Temperature Pressure (bar) Constr. rmsd 3.02225e+02 2.01424e+01 1.87271e-04 DD step 13751499 load imb.: force 18.5% Step Time Lambda 13751500 275030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21221e+03 1.22833e+04 2.09944e+01 6.81622e+01 -9.06184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48397e+04 -1.53537e+04 -1.25227e+05 3.14219e+04 -9.38053e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 -2.45199e+01 2.07675e-04 DD step 13751999 load imb.: force 17.4% Step Time Lambda 13752000 275040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03727e+03 1.21974e+04 2.57924e+01 5.24728e+01 -9.11314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49124e+04 -1.52218e+04 -1.25953e+05 3.14002e+04 -9.45524e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 -1.83131e+01 1.89289e-04 DD step 13752499 load imb.: force 19.3% Step Time Lambda 13752500 275050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12485e+03 1.20659e+04 2.07966e+01 4.46449e+01 -9.14898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46083e+04 -1.51702e+04 -1.26012e+05 3.12443e+04 -9.47677e+04 Temperature Pressure (bar) Constr. rmsd 2.98867e+02 -1.15615e+02 1.88068e-04 DD step 13752999 load imb.: force 23.9% Step Time Lambda 13753000 275060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98413e+03 1.23202e+04 2.68145e+01 5.31335e+01 -9.11630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47889e+04 -1.52329e+04 -1.25800e+05 3.14096e+04 -9.43908e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 -2.74249e+01 1.93091e-04 DD step 13753499 load imb.: force 18.1% Step Time Lambda 13753500 275070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14421e+03 1.21718e+04 2.07834e+01 7.57451e+01 -9.14116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44313e+04 -1.51836e+04 -1.25614e+05 3.09834e+04 -9.46305e+04 Temperature Pressure (bar) Constr. rmsd 2.96371e+02 1.54001e+01 1.91180e-04 DD step 13753999 load imb.: force 20.1% Step Time Lambda 13754000 275080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02805e+03 1.21086e+04 2.69090e+01 7.28277e+01 -9.07168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50855e+04 -1.53070e+04 -1.25873e+05 3.15088e+04 -9.43640e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 2.46973e+01 2.11768e-04 DD step 13754499 load imb.: force 18.6% Step Time Lambda 13754500 275090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96038e+03 1.23298e+04 2.37076e+01 8.35071e+01 -9.09252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49403e+04 -1.53417e+04 -1.25810e+05 3.12216e+04 -9.45882e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 9.76720e+01 2.03347e-04 DD step 13754999 load imb.: force 19.9% Step Time Lambda 13755000 275100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31614e+03 1.23455e+04 2.08014e+01 4.99792e+01 -9.07965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49234e+04 -1.53686e+04 -1.25356e+05 3.16614e+04 -9.36946e+04 Temperature Pressure (bar) Constr. rmsd 3.02857e+02 -6.21280e+01 2.12257e-04 DD step 13755499 load imb.: force 19.8% Step Time Lambda 13755500 275110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89557e+03 1.23585e+04 3.69015e+01 6.82175e+01 -9.10697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50909e+04 -1.53549e+04 -1.26156e+05 3.12255e+04 -9.49309e+04 Temperature Pressure (bar) Constr. rmsd 2.98687e+02 3.38995e+01 2.00537e-04 DD step 13755999 load imb.: force 16.2% Step Time Lambda 13756000 275120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17030e+03 1.22834e+04 2.61991e+01 5.42977e+01 -9.10719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50005e+04 -1.52960e+04 -1.25834e+05 3.13556e+04 -9.44787e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 -1.75179e+01 1.89504e-04 DD step 13756499 load imb.: force 17.8% Step Time Lambda 13756500 275130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04951e+03 1.22552e+04 1.93877e+01 5.36856e+01 -9.13940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50279e+04 -1.53134e+04 -1.26358e+05 3.18852e+04 -9.44724e+04 Temperature Pressure (bar) Constr. rmsd 3.04997e+02 9.72174e+00 2.01683e-04 DD step 13756999 load imb.: force 19.0% Step Time Lambda 13757000 275140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34698e+03 1.21969e+04 2.00569e+01 8.90057e+01 -9.07332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45080e+04 -1.54143e+04 -1.25003e+05 3.12613e+04 -9.37414e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 -7.26972e+01 1.83310e-04 DD step 13757499 load imb.: force 17.6% Step Time Lambda 13757500 275150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95892e+03 1.22610e+04 2.56334e+01 5.09908e+01 -9.09938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49809e+04 -1.53301e+04 -1.26008e+05 3.13621e+04 -9.46461e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 7.00327e+01 1.96915e-04 DD step 13757999 load imb.: force 19.9% Step Time Lambda 13758000 275160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99717e+03 1.23701e+04 3.29109e+01 8.32695e+01 -9.10269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46322e+04 -1.52948e+04 -1.25470e+05 3.14005e+04 -9.40699e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -5.29494e+01 2.00256e-04 DD step 13758499 load imb.: force 18.1% Step Time Lambda 13758500 275170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89454e+03 1.22922e+04 1.05956e+01 4.67985e+01 -9.09552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54216e+04 -1.53723e+04 -1.26505e+05 3.10482e+04 -9.54568e+04 Temperature Pressure (bar) Constr. rmsd 2.96991e+02 -1.73115e+01 1.85427e-04 DD step 13758999 load imb.: force 19.5% Step Time Lambda 13759000 275180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13069e+03 1.22131e+04 3.52809e+01 6.65331e+01 -9.09318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47056e+04 -1.51548e+04 -1.25347e+05 3.11570e+04 -9.41895e+04 Temperature Pressure (bar) Constr. rmsd 2.98032e+02 2.59339e+01 1.98868e-04 DD step 13759499 load imb.: force 21.6% Step Time Lambda 13759500 275190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98234e+03 1.24244e+04 2.67836e+01 4.91295e+01 -9.14407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50599e+04 -1.54456e+04 -1.26464e+05 3.10550e+04 -9.54086e+04 Temperature Pressure (bar) Constr. rmsd 2.97056e+02 -3.05604e+01 1.84131e-04 DD step 13759999 load imb.: force 18.0% Step Time Lambda 13760000 275200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24647e+03 1.22555e+04 2.08381e+01 6.69480e+01 -9.15941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49164e+04 -1.52697e+04 -1.26190e+05 3.17238e+04 -9.44667e+04 Temperature Pressure (bar) Constr. rmsd 3.03453e+02 1.15994e+02 2.09386e-04 DD step 13760499 load imb.: force 17.4% Step Time Lambda 13760500 275210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03988e+03 1.19630e+04 2.42113e+01 6.51884e+01 -9.12426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41474e+04 -1.50868e+04 -1.25385e+05 3.12434e+04 -9.41412e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 1.91477e+01 1.95477e-04 DD step 13760999 load imb.: force 21.7% Step Time Lambda 13761000 275220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25654e+03 1.23364e+04 2.76145e+01 4.38379e+01 -9.13439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51489e+04 -1.53550e+04 -1.26183e+05 3.20258e+04 -9.41577e+04 Temperature Pressure (bar) Constr. rmsd 3.06342e+02 3.53186e+00 2.01766e-04 DD step 13761499 load imb.: force 19.8% Step Time Lambda 13761500 275230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04155e+03 1.21873e+04 2.52441e+01 5.18069e+01 -9.16229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46154e+04 -1.52538e+04 -1.26186e+05 3.13181e+04 -9.48682e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -9.35527e+01 1.96204e-04 DD step 13761999 load imb.: force 18.7% Step Time Lambda 13762000 275240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12487e+03 1.21605e+04 3.57347e+01 5.02798e+01 -9.12638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43100e+04 -1.50851e+04 -1.25288e+05 3.11289e+04 -9.41586e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 2.01003e+01 1.87186e-04 DD step 13762499 load imb.: force 18.5% Step Time Lambda 13762500 275250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18640e+03 1.23332e+04 2.82867e+01 5.33374e+01 -9.13228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46047e+04 -1.54948e+04 -1.25821e+05 3.11402e+04 -9.46808e+04 Temperature Pressure (bar) Constr. rmsd 2.97871e+02 -1.39583e+01 2.01311e-04 DD step 13762999 load imb.: force 21.7% Step Time Lambda 13763000 275260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12105e+03 1.22891e+04 4.90282e+01 7.53688e+01 -9.16098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48564e+04 -1.53549e+04 -1.26286e+05 3.15365e+04 -9.47500e+04 Temperature Pressure (bar) Constr. rmsd 3.01661e+02 -1.93603e+01 1.96745e-04 DD step 13763499 load imb.: force 22.2% Step Time Lambda 13763500 275270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10452e+03 1.22476e+04 3.13733e+01 6.43315e+01 -9.16443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48340e+04 -1.52554e+04 -1.26286e+05 3.12938e+04 -9.49921e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 4.90973e+01 1.96899e-04 DD step 13763999 load imb.: force 22.7% Step Time Lambda 13764000 275280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23763e+03 1.21540e+04 1.92357e+01 5.65175e+01 -9.14887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45136e+04 -1.52877e+04 -1.25823e+05 3.14708e+04 -9.43518e+04 Temperature Pressure (bar) Constr. rmsd 3.01034e+02 -4.15501e+00 1.91510e-04 DD step 13764499 load imb.: force 24.0% Step Time Lambda 13764500 275290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82220e+03 1.23718e+04 2.97406e+01 6.49939e+01 -9.11432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56139e+04 -1.52284e+04 -1.26697e+05 3.12218e+04 -9.54750e+04 Temperature Pressure (bar) Constr. rmsd 2.98652e+02 9.93401e+01 1.87969e-04 DD step 13764999 load imb.: force 17.1% Step Time Lambda 13765000 275300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15138e+03 1.20735e+04 3.02397e+01 5.02000e+01 -9.10912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47202e+04 -1.52158e+04 -1.25722e+05 3.18406e+04 -9.38814e+04 Temperature Pressure (bar) Constr. rmsd 3.04570e+02 4.26277e+01 2.03808e-04 DD step 13765499 load imb.: force 19.8% Step Time Lambda 13765500 275310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91069e+03 1.20239e+04 2.76949e+01 6.52333e+01 -9.21267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46257e+04 -1.49952e+04 -1.26720e+05 3.14740e+04 -9.52460e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 -8.84685e+00 2.03814e-04 DD step 13765999 load imb.: force 19.0% Step Time Lambda 13766000 275320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09521e+03 1.22420e+04 3.19069e+01 7.80370e+01 -9.12999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51353e+04 -1.52473e+04 -1.26235e+05 3.13909e+04 -9.48445e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 -5.86677e+01 2.04687e-04 DD step 13766499 load imb.: force 20.4% Step Time Lambda 13766500 275330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06396e+03 1.24070e+04 1.98905e+01 5.22501e+01 -9.09211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53501e+04 -1.53208e+04 -1.26049e+05 3.08705e+04 -9.51784e+04 Temperature Pressure (bar) Constr. rmsd 2.95292e+02 -1.95891e+01 1.89337e-04 DD step 13766999 load imb.: force 19.2% Step Time Lambda 13767000 275340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03733e+03 1.23160e+04 2.73053e+01 5.69696e+01 -9.11398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50717e+04 -1.53692e+04 -1.26143e+05 3.14381e+04 -9.47051e+04 Temperature Pressure (bar) Constr. rmsd 3.00721e+02 9.49854e+00 1.89060e-04 DD step 13767499 load imb.: force 20.3% Step Time Lambda 13767500 275350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09222e+03 1.23331e+04 2.16896e+01 6.21781e+01 -9.10500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52618e+04 -1.52205e+04 -1.26023e+05 3.08481e+04 -9.51750e+04 Temperature Pressure (bar) Constr. rmsd 2.95077e+02 8.94622e+01 1.99258e-04 DD step 13767999 load imb.: force 21.2% Step Time Lambda 13768000 275360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06688e+03 1.21827e+04 4.12857e+01 5.58723e+01 -9.12727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44561e+04 -1.51044e+04 -1.25487e+05 3.09682e+04 -9.45184e+04 Temperature Pressure (bar) Constr. rmsd 2.96226e+02 6.03948e+00 1.96460e-04 DD step 13768499 load imb.: force 16.5% Step Time Lambda 13768500 275370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09599e+03 1.21281e+04 2.14162e+01 5.47497e+01 -9.08371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49531e+04 -1.51950e+04 -1.25685e+05 3.16908e+04 -9.39941e+04 Temperature Pressure (bar) Constr. rmsd 3.03138e+02 2.61083e+01 1.92920e-04 DD step 13768999 load imb.: force 18.6% Step Time Lambda 13769000 275380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34434e+03 1.22279e+04 2.97275e+01 6.12686e+01 -9.14825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48277e+04 -1.54461e+04 -1.26093e+05 3.13357e+04 -9.47573e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 2.67861e+01 1.93511e-04 DD step 13769499 load imb.: force 18.6% Step Time Lambda 13769500 275390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08496e+03 1.22211e+04 4.18917e+01 6.00324e+01 -9.08621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45927e+04 -1.52253e+04 -1.25272e+05 3.17387e+04 -9.35334e+04 Temperature Pressure (bar) Constr. rmsd 3.03596e+02 -6.63819e+01 2.01251e-04 DD step 13769999 load imb.: force 21.2% Step Time Lambda 13770000 275400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07575e+03 1.20944e+04 3.14932e+01 7.24073e+01 -9.10638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44958e+04 -1.51199e+04 -1.25405e+05 3.13464e+04 -9.40590e+04 Temperature Pressure (bar) Constr. rmsd 2.99844e+02 -4.83109e+01 1.95742e-04 DD step 13770499 load imb.: force 18.7% Step Time Lambda 13770500 275410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96550e+03 1.22932e+04 2.73578e+01 6.07816e+01 -9.12764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55326e+04 -1.54335e+04 -1.26896e+05 3.17084e+04 -9.51873e+04 Temperature Pressure (bar) Constr. rmsd 3.03306e+02 3.27432e+01 2.01744e-04 DD step 13770999 load imb.: force 24.3% Step Time Lambda 13771000 275420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00354e+03 1.21302e+04 3.05956e+01 6.42000e+01 -9.08058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50118e+04 -1.51843e+04 -1.25773e+05 3.13728e+04 -9.44007e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 9.16962e+01 1.97919e-04 DD step 13771499 load imb.: force 18.6% Step Time Lambda 13771500 275430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03207e+03 1.25045e+04 3.39355e+01 4.71874e+01 -9.09162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53511e+04 -1.54419e+04 -1.26091e+05 3.15539e+04 -9.45375e+04 Temperature Pressure (bar) Constr. rmsd 3.01829e+02 -1.60498e+01 2.00045e-04 DD step 13771999 load imb.: force 18.7% Step Time Lambda 13772000 275440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88868e+03 1.20171e+04 3.94994e+01 5.33005e+01 -9.12075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48806e+04 -1.52271e+04 -1.26317e+05 3.15685e+04 -9.47482e+04 Temperature Pressure (bar) Constr. rmsd 3.01968e+02 1.65815e+01 1.94261e-04 DD step 13772499 load imb.: force 19.7% Step Time Lambda 13772500 275450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08968e+03 1.21311e+04 4.38420e+01 6.40512e+01 -9.10531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45429e+04 -1.50320e+04 -1.25299e+05 3.10163e+04 -9.42830e+04 Temperature Pressure (bar) Constr. rmsd 2.96686e+02 6.03891e+01 1.88939e-04 DD step 13772999 load imb.: force 19.8% Step Time Lambda 13773000 275460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15705e+03 1.22996e+04 3.95264e+01 9.52774e+01 -9.16430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50011e+04 -1.52686e+04 -1.26321e+05 3.13286e+04 -9.49926e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 -2.36740e+01 1.92398e-04 DD step 13773499 load imb.: force 17.4% Step Time Lambda 13773500 275470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01685e+03 1.21645e+04 4.28162e+01 5.68184e+01 -9.07848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50254e+04 -1.53845e+04 -1.25914e+05 3.13822e+04 -9.45316e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 1.43243e+01 1.90981e-04 DD step 13773999 load imb.: force 20.1% Step Time Lambda 13774000 275480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24980e+03 1.23377e+04 2.93819e+01 7.67322e+01 -9.12977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48326e+04 -1.52888e+04 -1.25725e+05 3.13596e+04 -9.43659e+04 Temperature Pressure (bar) Constr. rmsd 2.99970e+02 7.40366e+01 1.93411e-04 DD step 13774499 load imb.: force 19.5% Step Time Lambda 13774500 275490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08884e+03 1.23671e+04 3.15983e+01 6.08073e+01 -9.12063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49450e+04 -1.53390e+04 -1.25942e+05 3.11806e+04 -9.47614e+04 Temperature Pressure (bar) Constr. rmsd 2.98258e+02 -6.02245e+01 2.05601e-04 DD step 13774999 load imb.: force 18.1% Step Time Lambda 13775000 275500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18582e+03 1.22615e+04 4.45754e+01 4.99845e+01 -9.11637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55087e+04 -1.52823e+04 -1.26413e+05 3.18773e+04 -9.45356e+04 Temperature Pressure (bar) Constr. rmsd 3.04922e+02 2.40885e+01 1.93647e-04 DD step 13775499 load imb.: force 19.6% Step Time Lambda 13775500 275510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01070e+03 1.19882e+04 2.98667e+01 6.43482e+01 -9.15075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50873e+04 -1.51506e+04 -1.26652e+05 3.17443e+04 -9.49081e+04 Temperature Pressure (bar) Constr. rmsd 3.03649e+02 2.37597e+01 1.96782e-04 DD step 13775999 load imb.: force 20.8% Step Time Lambda 13776000 275520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87202e+03 1.23899e+04 3.43874e+01 8.37636e+01 -9.13440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48920e+04 -1.52705e+04 -1.26126e+05 3.12053e+04 -9.49211e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 -6.64598e+01 1.96946e-04 DD step 13776499 load imb.: force 20.4% Step Time Lambda 13776500 275530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00896e+03 1.21427e+04 3.78632e+01 6.00350e+01 -9.15588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41562e+04 -1.51894e+04 -1.25655e+05 3.08539e+04 -9.48008e+04 Temperature Pressure (bar) Constr. rmsd 2.95133e+02 -4.82166e+01 1.83281e-04 DD step 13776999 load imb.: force 21.0% Step Time Lambda 13777000 275540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03576e+03 1.22658e+04 2.23208e+01 5.03842e+01 -9.17520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49851e+04 -1.52209e+04 -1.26584e+05 3.13182e+04 -9.52656e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 -4.42501e+00 2.00521e-04 DD step 13777499 load imb.: force 20.3% Step Time Lambda 13777500 275550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15107e+03 1.22198e+04 2.12999e+01 6.18602e+01 -9.07682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53224e+04 -1.53135e+04 -1.25950e+05 3.12577e+04 -9.46924e+04 Temperature Pressure (bar) Constr. rmsd 2.98995e+02 4.53570e+01 1.95954e-04 DD step 13777999 load imb.: force 17.5% Step Time Lambda 13778000 275560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99631e+03 1.22013e+04 2.47723e+01 7.79050e+01 -9.12873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50126e+04 -1.52653e+04 -1.26265e+05 3.17300e+04 -9.45349e+04 Temperature Pressure (bar) Constr. rmsd 3.03513e+02 3.00043e+01 1.99358e-04 DD step 13778499 load imb.: force 16.7% Step Time Lambda 13778500 275570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04660e+03 1.21068e+04 3.25044e+01 6.33759e+01 -9.11441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48824e+04 -1.53069e+04 -1.26084e+05 3.11989e+04 -9.48852e+04 Temperature Pressure (bar) Constr. rmsd 2.98433e+02 7.21899e+01 1.98614e-04 DD step 13778999 load imb.: force 19.1% Step Time Lambda 13779000 275580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09490e+03 1.23724e+04 2.60581e+01 5.40979e+01 -9.11212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52200e+04 -1.52987e+04 -1.26092e+05 3.14591e+04 -9.46333e+04 Temperature Pressure (bar) Constr. rmsd 3.00921e+02 -3.60117e+01 1.90265e-04 DD step 13779499 load imb.: force 19.2% Step Time Lambda 13779500 275590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26939e+03 1.23104e+04 3.31680e+01 5.55795e+01 -9.13231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54936e+04 -1.53515e+04 -1.26500e+05 3.12864e+04 -9.52133e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 -2.91441e+01 1.91494e-04 DD step 13779999 load imb.: force 22.2% Step Time Lambda 13780000 275600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03228e+03 1.23553e+04 3.77119e+01 7.90956e+01 -9.11368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50060e+04 -1.53047e+04 -1.25943e+05 3.11929e+04 -9.47502e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 -7.97909e+01 1.92022e-04 DD step 13780499 load imb.: force 21.6% Step Time Lambda 13780500 275610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11017e+03 1.20738e+04 2.42851e+01 4.28541e+01 -9.10953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45565e+04 -1.53127e+04 -1.25713e+05 3.08732e+04 -9.48403e+04 Temperature Pressure (bar) Constr. rmsd 2.95317e+02 1.81135e+01 1.91144e-04 DD step 13780999 load imb.: force 15.9% Step Time Lambda 13781000 275620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94188e+03 1.23318e+04 3.40196e+01 5.01660e+01 -9.12112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49850e+04 -1.52197e+04 -1.26058e+05 3.08887e+04 -9.51693e+04 Temperature Pressure (bar) Constr. rmsd 2.95466e+02 -4.09093e+01 2.02239e-04 DD step 13781499 load imb.: force 21.2% Step Time Lambda 13781500 275630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98654e+03 1.22893e+04 4.52391e+01 6.12965e+01 -9.11173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48723e+04 -1.52298e+04 -1.25837e+05 3.12297e+04 -9.46073e+04 Temperature Pressure (bar) Constr. rmsd 2.98727e+02 -2.17358e+01 2.01941e-04 DD step 13781999 load imb.: force 18.8% Step Time Lambda 13782000 275640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00250e+03 1.23696e+04 3.57746e+01 6.76625e+01 -9.10192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52345e+04 -1.53212e+04 -1.26099e+05 3.17972e+04 -9.43022e+04 Temperature Pressure (bar) Constr. rmsd 3.04155e+02 5.23747e+01 2.03755e-04 DD step 13782499 load imb.: force 18.4% Step Time Lambda 13782500 275650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96536e+03 1.22983e+04 3.35064e+01 5.10822e+01 -9.14467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47330e+04 -1.52476e+04 -1.26079e+05 3.18397e+04 -9.42393e+04 Temperature Pressure (bar) Constr. rmsd 3.04562e+02 -6.44766e+00 1.97182e-04 DD step 13782999 load imb.: force 18.0% Step Time Lambda 13783000 275660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96406e+03 1.22212e+04 2.55101e+01 6.59706e+01 -9.15612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41554e+04 -1.51606e+04 -1.25600e+05 3.09679e+04 -9.46325e+04 Temperature Pressure (bar) Constr. rmsd 2.96223e+02 -4.96610e+01 1.98563e-04 DD step 13783499 load imb.: force 18.1% Step Time Lambda 13783500 275670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03797e+03 1.22402e+04 2.41081e+01 6.17698e+01 -9.16436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44179e+04 -1.52483e+04 -1.25946e+05 3.12743e+04 -9.46714e+04 Temperature Pressure (bar) Constr. rmsd 2.99154e+02 -8.22216e+01 2.03359e-04 DD step 13783999 load imb.: force 18.5% Step Time Lambda 13784000 275680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23379e+03 1.23553e+04 2.55428e+01 6.60741e+01 -9.11290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50859e+04 -1.52515e+04 -1.25786e+05 3.16279e+04 -9.41579e+04 Temperature Pressure (bar) Constr. rmsd 3.02536e+02 7.42174e+01 1.98009e-04 DD step 13784499 load imb.: force 18.1% Step Time Lambda 13784500 275690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18136e+03 1.21924e+04 4.03795e+01 7.23874e+01 -9.13280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51986e+04 -1.53781e+04 -1.26418e+05 3.11450e+04 -9.52731e+04 Temperature Pressure (bar) Constr. rmsd 2.97917e+02 3.82187e+01 1.90440e-04 DD step 13784999 load imb.: force 19.3% Step Time Lambda 13785000 275700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29881e+03 1.21822e+04 1.68816e+01 6.39295e+01 -9.17903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49272e+04 -1.54156e+04 -1.26571e+05 3.10078e+04 -9.55635e+04 Temperature Pressure (bar) Constr. rmsd 2.96604e+02 5.68672e+01 1.89152e-04 DD step 13785499 load imb.: force 17.9% Step Time Lambda 13785500 275710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33862e+03 1.20715e+04 2.39116e+01 9.02572e+01 -9.13521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52390e+04 -1.52288e+04 -1.26296e+05 3.11205e+04 -9.51751e+04 Temperature Pressure (bar) Constr. rmsd 2.97683e+02 4.17651e+01 1.92370e-04 DD step 13785999 load imb.: force 19.5% Step Time Lambda 13786000 275720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22806e+03 1.21826e+04 4.86291e+01 6.57582e+01 -9.17946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50642e+04 -1.54602e+04 -1.26794e+05 3.19396e+04 -9.48543e+04 Temperature Pressure (bar) Constr. rmsd 3.05518e+02 3.48859e+01 1.95970e-04 DD step 13786499 load imb.: force 20.7% Step Time Lambda 13786500 275730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04951e+03 1.21421e+04 3.39011e+01 5.96533e+01 -9.14932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50201e+04 -1.51568e+04 -1.26385e+05 3.14342e+04 -9.49506e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 -1.51945e+01 1.95185e-04 DD step 13786999 load imb.: force 20.7% Step Time Lambda 13787000 275740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32231e+03 1.22268e+04 3.11312e+01 7.00587e+01 -9.14871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47725e+04 -1.53435e+04 -1.25953e+05 3.17681e+04 -9.41846e+04 Temperature Pressure (bar) Constr. rmsd 3.03878e+02 1.00300e+01 1.94079e-04 DD step 13787499 load imb.: force 17.7% Step Time Lambda 13787500 275750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12827e+03 1.23556e+04 1.99589e+01 1.04901e+02 -9.09188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44121e+04 -1.53050e+04 -1.25027e+05 3.12880e+04 -9.37392e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 -5.67635e+01 1.94647e-04 DD step 13787999 load imb.: force 21.1% Step Time Lambda 13788000 275760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43478e+03 1.21619e+04 2.14944e+01 7.93800e+01 -9.11104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51718e+04 -1.54685e+04 -1.26053e+05 3.12777e+04 -9.47754e+04 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 4.52944e+01 1.80633e-04 DD step 13788499 load imb.: force 18.9% Step Time Lambda 13788500 275770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16165e+03 1.22852e+04 2.45437e+01 5.73889e+01 -9.12604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48346e+04 -1.52289e+04 -1.25795e+05 3.14171e+04 -9.43781e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 -1.12756e+01 1.93804e-04 DD step 13788999 load imb.: force 19.9% Step Time Lambda 13789000 275780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13510e+03 1.25360e+04 4.42536e+01 6.37989e+01 -9.08760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50642e+04 -1.54385e+04 -1.25600e+05 3.16466e+04 -9.39530e+04 Temperature Pressure (bar) Constr. rmsd 3.02715e+02 -1.53235e+01 1.88316e-04 DD step 13789499 load imb.: force 16.9% Step Time Lambda 13789500 275790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05043e+03 1.21007e+04 3.00265e+01 8.69394e+01 -9.16218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44489e+04 -1.50737e+04 -1.25876e+05 3.13608e+04 -9.45156e+04 Temperature Pressure (bar) Constr. rmsd 2.99981e+02 -2.83479e+00 1.96444e-04 DD step 13789999 load imb.: force 19.3% Step Time Lambda 13790000 275800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10049e+03 1.22136e+04 3.17538e+01 8.63296e+01 -9.17218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46182e+04 -1.51938e+04 -1.26102e+05 3.15199e+04 -9.45817e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 2.57659e+01 1.99546e-04 DD step 13790499 load imb.: force 18.7% Step Time Lambda 13790500 275810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04037e+03 1.22022e+04 2.46147e+01 5.35506e+01 -9.08221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.53399e+04 -1.25511e+05 3.18836e+04 -9.36276e+04 Temperature Pressure (bar) Constr. rmsd 3.04982e+02 -1.69707e+01 2.06493e-04 DD step 13790999 load imb.: force 19.2% Step Time Lambda 13791000 275820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04191e+03 1.21055e+04 3.64083e+01 8.39173e+01 -9.12893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49024e+04 -1.53345e+04 -1.26259e+05 3.12203e+04 -9.50383e+04 Temperature Pressure (bar) Constr. rmsd 2.98637e+02 4.42142e+01 1.89152e-04 DD step 13791499 load imb.: force 20.6% Step Time Lambda 13791500 275830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08508e+03 1.23398e+04 3.22415e+01 5.64923e+01 -9.10147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48301e+04 -1.53202e+04 -1.25651e+05 3.10837e+04 -9.45676e+04 Temperature Pressure (bar) Constr. rmsd 2.97331e+02 2.02548e+01 1.81472e-04 DD step 13791999 load imb.: force 18.1% Step Time Lambda 13792000 275840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05436e+03 1.23116e+04 5.74950e+01 6.01628e+01 -9.07571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50251e+04 -1.53493e+04 -1.25648e+05 3.12257e+04 -9.44222e+04 Temperature Pressure (bar) Constr. rmsd 2.98689e+02 1.59396e+01 1.82910e-04 DD step 13792499 load imb.: force 17.7% Step Time Lambda 13792500 275850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26260e+03 1.22332e+04 3.53245e+01 7.99414e+01 -9.13656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43289e+04 -1.53094e+04 -1.25393e+05 3.15018e+04 -9.38910e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 1.98424e+01 1.99469e-04 DD step 13792999 load imb.: force 16.5% Step Time Lambda 13793000 275860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15456e+03 1.24405e+04 2.45142e+01 8.29827e+01 -9.16172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49690e+04 -1.52104e+04 -1.26094e+05 3.14284e+04 -9.46657e+04 Temperature Pressure (bar) Constr. rmsd 3.00628e+02 6.01281e+01 1.92389e-04 DD step 13793499 load imb.: force 18.3% Step Time Lambda 13793500 275870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92379e+03 1.22443e+04 3.79401e+01 8.83938e+01 -9.13892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45714e+04 -1.51956e+04 -1.25862e+05 3.14042e+04 -9.44576e+04 Temperature Pressure (bar) Constr. rmsd 3.00396e+02 -1.19580e+01 1.93338e-04 DD step 13793999 load imb.: force 16.9% Step Time Lambda 13794000 275880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10167e+03 1.20164e+04 4.14164e+01 5.12116e+01 -9.09314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42790e+04 -1.50913e+04 -1.25091e+05 3.10700e+04 -9.40210e+04 Temperature Pressure (bar) Constr. rmsd 2.97199e+02 -2.70883e+00 1.96749e-04 DD step 13794499 load imb.: force 18.9% Step Time Lambda 13794500 275890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00386e+03 1.21576e+04 2.83029e+01 7.59757e+01 -9.02993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46263e+04 -1.52267e+04 -1.24887e+05 3.16019e+04 -9.32847e+04 Temperature Pressure (bar) Constr. rmsd 3.02288e+02 1.00626e+02 2.02176e-04 DD step 13794999 load imb.: force 21.8% Step Time Lambda 13795000 275900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03008e+03 1.20321e+04 5.35807e+01 6.46391e+01 -9.09360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46148e+04 -1.50856e+04 -1.25456e+05 3.13926e+04 -9.40634e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 -5.11903e+01 1.95159e-04 DD step 13795499 load imb.: force 21.4% Step Time Lambda 13795500 275910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16915e+03 1.20956e+04 2.09382e+01 7.50752e+01 -9.20672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43866e+04 -1.52988e+04 -1.26392e+05 3.13131e+04 -9.50788e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 -3.00027e+01 1.89851e-04 DD step 13795999 load imb.: force 19.1% Step Time Lambda 13796000 275920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01094e+03 1.21242e+04 2.94618e+01 5.26391e+01 -9.15534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47748e+04 -1.52607e+04 -1.26372e+05 3.15802e+04 -9.47914e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 -3.48787e+01 2.10714e-04 DD step 13796499 load imb.: force 19.7% Step Time Lambda 13796500 275930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98995e+03 1.22247e+04 3.21583e+01 6.21791e+01 -9.10247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46456e+04 -1.51212e+04 -1.25483e+05 3.14500e+04 -9.40325e+04 Temperature Pressure (bar) Constr. rmsd 3.00835e+02 -1.18827e+00 1.92985e-04 DD step 13796999 load imb.: force 19.9% Step Time Lambda 13797000 275940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11550e+03 1.24837e+04 2.58977e+01 7.50338e+01 -9.16920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53742e+04 -1.53176e+04 -1.26684e+05 3.14584e+04 -9.52252e+04 Temperature Pressure (bar) Constr. rmsd 3.00915e+02 -4.28277e+01 2.01790e-04 DD step 13797499 load imb.: force 17.4% Step Time Lambda 13797500 275950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94792e+03 1.24864e+04 2.18179e+01 7.14128e+01 -9.03648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55964e+04 -1.53861e+04 -1.25820e+05 3.18591e+04 -9.39607e+04 Temperature Pressure (bar) Constr. rmsd 3.04748e+02 1.56150e+02 1.94023e-04 DD step 13797999 load imb.: force 17.2% Step Time Lambda 13798000 275960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17338e+03 1.22885e+04 2.01049e+01 7.08902e+01 -9.11516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48971e+04 -1.52964e+04 -1.25792e+05 3.14452e+04 -9.43471e+04 Temperature Pressure (bar) Constr. rmsd 3.00789e+02 5.91265e+01 1.93136e-04 DD step 13798499 load imb.: force 18.4% Step Time Lambda 13798500 275970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25356e+03 1.22780e+04 4.54812e+01 5.94533e+01 -9.10290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49761e+04 -1.53876e+04 -1.25756e+05 3.13184e+04 -9.44377e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 3.37907e-01 1.93474e-04 DD step 13798999 load imb.: force 18.4% Step Time Lambda 13799000 275980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27533e+03 1.20517e+04 3.49837e+01 6.71130e+01 -9.10670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47273e+04 -1.53252e+04 -1.25690e+05 3.18889e+04 -9.38013e+04 Temperature Pressure (bar) Constr. rmsd 3.05033e+02 4.89455e+01 2.09676e-04 DD step 13799499 load imb.: force 19.9% Step Time Lambda 13799500 275990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03976e+03 1.23032e+04 3.30167e+01 8.11840e+01 -9.12709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46328e+04 -1.53191e+04 -1.25766e+05 3.14620e+04 -9.43038e+04 Temperature Pressure (bar) Constr. rmsd 3.00949e+02 -6.18802e+01 1.89514e-04 DD step 13799999 load imb.: force 18.4% Step Time Lambda 13800000 276000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20910e+03 1.21372e+04 3.68173e+01 6.32548e+01 -9.18652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48003e+04 -1.52752e+04 -1.26494e+05 3.12922e+04 -9.52022e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 -3.77183e+01 1.98527e-04 DD step 13800499 load imb.: force 17.3% Step Time Lambda 13800500 276010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02674e+03 1.21668e+04 2.93933e+01 5.14963e+01 -9.13534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51087e+04 -1.52137e+04 -1.26401e+05 3.15337e+04 -9.48676e+04 Temperature Pressure (bar) Constr. rmsd 3.01636e+02 6.21722e+01 1.96888e-04 DD step 13800999 load imb.: force 20.8% Step Time Lambda 13801000 276020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27779e+03 1.20444e+04 2.60034e+01 4.94360e+01 -9.09556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50409e+04 -1.52541e+04 -1.25853e+05 3.11101e+04 -9.47428e+04 Temperature Pressure (bar) Constr. rmsd 2.97584e+02 2.94512e+01 1.92546e-04 DD step 13801499 load imb.: force 17.2% Step Time Lambda 13801500 276030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07902e+03 1.19763e+04 2.57783e+01 6.75298e+01 -9.07430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43592e+04 -1.50467e+04 -1.25000e+05 3.08906e+04 -9.41096e+04 Temperature Pressure (bar) Constr. rmsd 2.95484e+02 4.35435e+00 1.99657e-04 DD step 13801999 load imb.: force 19.9% Step Time Lambda 13802000 276040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03223e+03 1.22867e+04 3.12034e+01 7.11588e+01 -9.13584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50728e+04 -1.52345e+04 -1.26244e+05 3.15738e+04 -9.46706e+04 Temperature Pressure (bar) Constr. rmsd 3.02018e+02 -3.82619e+01 2.01102e-04 DD step 13802499 load imb.: force 20.2% Step Time Lambda 13802500 276050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08126e+03 1.23189e+04 2.82998e+01 7.66837e+01 -9.09401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46556e+04 -1.52412e+04 -1.25332e+05 3.12316e+04 -9.41001e+04 Temperature Pressure (bar) Constr. rmsd 2.98746e+02 -2.42147e+01 1.96460e-04 DD step 13802999 load imb.: force 18.3% Step Time Lambda 13803000 276060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18161e+03 1.22818e+04 2.06223e+01 5.73486e+01 -9.13259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46332e+04 -1.54044e+04 -1.25822e+05 3.17801e+04 -9.40421e+04 Temperature Pressure (bar) Constr. rmsd 3.03993e+02 -1.13090e+01 2.02764e-04 DD step 13803499 load imb.: force 19.7% Step Time Lambda 13803500 276070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89422e+03 1.22487e+04 3.31422e+01 6.54652e+01 -9.11214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49165e+04 -1.52054e+04 -1.26002e+05 3.13881e+04 -9.46137e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -1.62154e+00 2.07230e-04 DD step 13803999 load imb.: force 18.5% Step Time Lambda 13804000 276080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22452e+03 1.22991e+04 4.80319e+01 5.64403e+01 -9.13515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50278e+04 -1.53649e+04 -1.26116e+05 3.12828e+04 -9.48334e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 -7.77002e+01 1.98339e-04 DD step 13804499 load imb.: force 16.6% Step Time Lambda 13804500 276090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18017e+03 1.21488e+04 2.29393e+01 6.54802e+01 -9.11741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45822e+04 -1.52464e+04 -1.25585e+05 3.11505e+04 -9.44349e+04 Temperature Pressure (bar) Constr. rmsd 2.97969e+02 3.64963e+01 1.98464e-04 DD step 13804999 load imb.: force 17.7% Step Time Lambda 13805000 276100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11869e+03 1.21852e+04 3.41756e+01 6.50689e+01 -9.12600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50447e+04 -1.52312e+04 -1.26133e+05 3.13712e+04 -9.47615e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 2.04385e+01 1.90789e-04 DD step 13805499 load imb.: force 17.2% Step Time Lambda 13805500 276110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02767e+03 1.23169e+04 2.58780e+01 7.29739e+01 -9.08739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48195e+04 -1.51775e+04 -1.25427e+05 3.14896e+04 -9.39378e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 2.03283e+00 1.94305e-04 DD step 13805999 load imb.: force 16.6% Step Time Lambda 13806000 276120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15883e+03 1.19758e+04 1.25208e+01 7.11734e+01 -9.10064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48031e+04 -1.52648e+04 -1.25856e+05 3.18908e+04 -9.39652e+04 Temperature Pressure (bar) Constr. rmsd 3.05051e+02 7.62761e+01 2.02745e-04 DD step 13806499 load imb.: force 17.4% Step Time Lambda 13806500 276130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15479e+03 1.26045e+04 4.11525e+01 5.56774e+01 -9.12343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54634e+04 -1.54541e+04 -1.26296e+05 3.14769e+04 -9.48188e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 -1.73640e+01 2.03230e-04 DD step 13806999 load imb.: force 18.8% Step Time Lambda 13807000 276140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19691e+03 1.24946e+04 1.94267e+01 5.15711e+01 -9.13656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53483e+04 -1.55686e+04 -1.26520e+05 3.12571e+04 -9.52629e+04 Temperature Pressure (bar) Constr. rmsd 2.98989e+02 -1.06708e+01 1.98660e-04 DD step 13807499 load imb.: force 18.3% Step Time Lambda 13807500 276150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12802e+03 1.20519e+04 2.38577e+01 8.42883e+01 -9.12512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45048e+04 -1.52502e+04 -1.25718e+05 3.15578e+04 -9.41603e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 -1.25044e+01 1.98133e-04 DD step 13807999 load imb.: force 16.5% Step Time Lambda 13808000 276160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98559e+03 1.21306e+04 2.41729e+01 5.06526e+01 -9.13926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43783e+04 -1.52819e+04 -1.25862e+05 3.14771e+04 -9.43847e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 1.36926e+01 1.96334e-04 DD step 13808499 load imb.: force 19.4% Step Time Lambda 13808500 276170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14061e+03 1.21537e+04 2.59485e+01 6.77975e+01 -9.15449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41201e+04 -1.51007e+04 -1.25378e+05 3.11386e+04 -9.42390e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 7.77832e+01 1.92728e-04 DD step 13808999 load imb.: force 16.5% Step Time Lambda 13809000 276180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06294e+03 1.23897e+04 2.59181e+01 6.62847e+01 -9.15305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46382e+04 -1.53132e+04 -1.25937e+05 3.11587e+04 -9.47784e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 4.68080e+01 1.84224e-04 DD step 13809499 load imb.: force 17.6% Step Time Lambda 13809500 276190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85519e+03 1.21557e+04 3.52780e+01 3.96600e+01 -9.10529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45042e+04 -1.50936e+04 -1.25565e+05 3.10288e+04 -9.45360e+04 Temperature Pressure (bar) Constr. rmsd 2.96806e+02 2.40623e+01 1.92453e-04 DD step 13809999 load imb.: force 18.2% Step Time Lambda 13810000 276200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18292e+03 1.22383e+04 2.09333e+01 7.29500e+01 -9.16014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48197e+04 -1.51832e+04 -1.26089e+05 3.08712e+04 -9.52181e+04 Temperature Pressure (bar) Constr. rmsd 2.95298e+02 -4.25751e+01 1.90181e-04 DD step 13810499 load imb.: force 20.5% Step Time Lambda 13810500 276210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09698e+03 1.24958e+04 3.36488e+01 6.77773e+01 -9.08688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52718e+04 -1.52451e+04 -1.25692e+05 3.06723e+04 -9.50193e+04 Temperature Pressure (bar) Constr. rmsd 2.93395e+02 4.94652e+01 1.81777e-04 DD step 13810999 load imb.: force 18.5% Step Time Lambda 13811000 276220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95905e+03 1.19558e+04 2.53404e+01 6.03299e+01 -9.14887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44246e+04 -1.50745e+04 -1.25987e+05 3.10214e+04 -9.49659e+04 Temperature Pressure (bar) Constr. rmsd 2.96735e+02 1.33889e+01 1.99275e-04 DD step 13811499 load imb.: force 17.4% Step Time Lambda 13811500 276230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24758e+03 1.24055e+04 3.42718e+01 6.41570e+01 -9.13762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50166e+04 -1.54333e+04 -1.26075e+05 3.14150e+04 -9.46597e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 4.26659e+01 2.04118e-04 DD step 13811999 load imb.: force 19.1% Step Time Lambda 13812000 276240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05510e+03 1.22420e+04 3.43772e+01 4.97788e+01 -9.13796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47972e+04 -1.53329e+04 -1.26128e+05 3.13758e+04 -9.47526e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 7.18600e+01 1.99607e-04 DD step 13812499 load imb.: force 18.4% Step Time Lambda 13812500 276250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12500e+03 1.20225e+04 3.08678e+01 7.77253e+01 -9.09652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47442e+04 -1.51688e+04 -1.25622e+05 3.13196e+04 -9.43024e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 2.23086e+01 1.94212e-04 DD step 13812999 load imb.: force 20.4% Step Time Lambda 13813000 276260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86705e+03 1.19891e+04 5.22088e+01 4.45270e+01 -9.14314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46474e+04 -1.50806e+04 -1.26207e+05 3.13403e+04 -9.48662e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 -5.25698e+01 1.98669e-04 DD step 13813499 load imb.: force 17.3% Step Time Lambda 13813500 276270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07688e+03 1.24094e+04 3.43979e+01 5.17643e+01 -9.11136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49200e+04 -1.53359e+04 -1.25797e+05 3.14023e+04 -9.43948e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 -2.72829e+01 1.97472e-04 DD step 13813999 load imb.: force 19.1% Step Time Lambda 13814000 276280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13934e+03 1.19517e+04 2.37536e+01 4.99367e+01 -9.14528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43380e+04 -1.51583e+04 -1.25784e+05 3.16477e+04 -9.41367e+04 Temperature Pressure (bar) Constr. rmsd 3.02726e+02 7.51104e+00 1.94560e-04 DD step 13814499 load imb.: force 18.9% Step Time Lambda 13814500 276290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06657e+03 1.22538e+04 3.54871e+01 6.70234e+01 -9.10564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55267e+04 -1.52837e+04 -1.26444e+05 3.14476e+04 -9.49963e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 1.95246e+01 2.06831e-04 DD step 13814999 load imb.: force 21.4% Step Time Lambda 13815000 276300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94618e+03 1.23385e+04 3.38921e+01 5.56449e+01 -9.09680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55200e+04 -1.53621e+04 -1.26476e+05 3.15536e+04 -9.49222e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 3.96292e+01 1.97835e-04 DD step 13815499 load imb.: force 18.6% Step Time Lambda 13815500 276310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94561e+03 1.20569e+04 4.60036e+01 6.02415e+01 -9.11479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44497e+04 -1.53014e+04 -1.25790e+05 3.18676e+04 -9.39227e+04 Temperature Pressure (bar) Constr. rmsd 3.04829e+02 -3.26812e+01 1.89957e-04 DD step 13815999 load imb.: force 18.4% Step Time Lambda 13816000 276320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98908e+03 1.21373e+04 3.46360e+01 5.39980e+01 -9.07117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51635e+04 -1.52506e+04 -1.25911e+05 3.17259e+04 -9.41850e+04 Temperature Pressure (bar) Constr. rmsd 3.03474e+02 2.66790e+01 2.06229e-04 DD step 13816499 load imb.: force 18.8% Step Time Lambda 13816500 276330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15389e+03 1.22713e+04 2.63280e+01 6.52932e+01 -9.13103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47300e+04 -1.52741e+04 -1.25798e+05 3.16522e+04 -9.41453e+04 Temperature Pressure (bar) Constr. rmsd 3.02769e+02 4.87040e+01 2.08071e-04 DD step 13816999 load imb.: force 21.3% Step Time Lambda 13817000 276340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00645e+03 1.23153e+04 2.24348e+01 4.81619e+01 -9.11577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48978e+04 -1.53412e+04 -1.26004e+05 3.16249e+04 -9.43795e+04 Temperature Pressure (bar) Constr. rmsd 3.02507e+02 -9.13989e+01 1.99898e-04 DD step 13817499 load imb.: force 19.2% Step Time Lambda 13817500 276350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97526e+03 1.22324e+04 2.60162e+01 5.10695e+01 -9.12459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46909e+04 -1.52568e+04 -1.25909e+05 3.16081e+04 -9.43008e+04 Temperature Pressure (bar) Constr. rmsd 3.02347e+02 -7.06338e+01 2.12158e-04 DD step 13817999 load imb.: force 20.0% Step Time Lambda 13818000 276360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01123e+03 1.19508e+04 3.80173e+01 5.98300e+01 -9.08413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44744e+04 -1.52895e+04 -1.25545e+05 3.17873e+04 -9.37580e+04 Temperature Pressure (bar) Constr. rmsd 3.04061e+02 -6.59694e+01 2.02391e-04 DD step 13818499 load imb.: force 17.9% Step Time Lambda 13818500 276370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29513e+03 1.21294e+04 4.58966e+01 6.71280e+01 -9.17200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36466e+04 -1.51999e+04 -1.25029e+05 3.17438e+04 -9.32851e+04 Temperature Pressure (bar) Constr. rmsd 3.03645e+02 -1.87838e+00 1.97165e-04 DD step 13818999 load imb.: force 19.3% Step Time Lambda 13819000 276380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26411e+03 1.19334e+04 4.19522e+01 4.73572e+01 -9.12413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44849e+04 -1.52648e+04 -1.25704e+05 3.14497e+04 -9.42545e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 6.02342e+01 1.96055e-04 DD step 13819499 load imb.: force 17.3% Step Time Lambda 13819500 276390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07457e+03 1.19501e+04 4.31354e+01 6.35506e+01 -9.10316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44595e+04 -1.52386e+04 -1.25598e+05 3.11489e+04 -9.44494e+04 Temperature Pressure (bar) Constr. rmsd 2.97954e+02 -4.06931e+01 1.95269e-04 DD step 13819999 load imb.: force 21.8% Step Time Lambda 13820000 276400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10079e+03 1.21565e+04 2.66868e+01 5.43717e+01 -9.06118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49187e+04 -1.51904e+04 -1.25383e+05 3.14405e+04 -9.39421e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -7.98732e+01 1.92734e-04 DD step 13820499 load imb.: force 18.3% Step Time Lambda 13820500 276410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08022e+03 1.21636e+04 2.85130e+01 6.17125e+01 -9.13676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47157e+04 -1.52741e+04 -1.26023e+05 3.12986e+04 -9.47247e+04 Temperature Pressure (bar) Constr. rmsd 2.99387e+02 -1.78775e+01 1.90614e-04 DD step 13820999 load imb.: force 20.5% Step Time Lambda 13821000 276420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17805e+03 1.21170e+04 3.83869e+01 5.59066e+01 -9.17201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40662e+04 -1.52060e+04 -1.25603e+05 3.09742e+04 -9.46287e+04 Temperature Pressure (bar) Constr. rmsd 2.96283e+02 4.03463e+01 1.85382e-04 DD step 13821499 load imb.: force 19.9% Step Time Lambda 13821500 276430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94380e+03 1.21694e+04 2.56257e+01 5.24906e+01 -9.16007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47790e+04 -1.53343e+04 -1.26523e+05 3.11366e+04 -9.53861e+04 Temperature Pressure (bar) Constr. rmsd 2.97836e+02 -7.43688e-01 1.91066e-04 DD step 13821999 load imb.: force 20.3% Step Time Lambda 13822000 276440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04964e+03 1.23640e+04 3.73194e+01 7.07665e+01 -9.12860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58263e+04 -1.53450e+04 -1.26936e+05 3.12102e+04 -9.57254e+04 Temperature Pressure (bar) Constr. rmsd 2.98541e+02 -9.91243e+00 1.88008e-04 DD step 13822499 load imb.: force 22.2% Step Time Lambda 13822500 276450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15418e+03 1.22470e+04 3.25310e+01 7.60379e+01 -9.14551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49185e+04 -1.52260e+04 -1.26090e+05 3.14294e+04 -9.46605e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 3.63064e+01 1.95350e-04 DD step 13822999 load imb.: force 19.4% Step Time Lambda 13823000 276460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93178e+03 1.20550e+04 3.94307e+01 4.62973e+01 -9.11156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46875e+04 -1.51871e+04 -1.25918e+05 3.09381e+04 -9.49796e+04 Temperature Pressure (bar) Constr. rmsd 2.95938e+02 -3.54869e+01 1.93876e-04 DD step 13823499 load imb.: force 18.6% Step Time Lambda 13823500 276470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15041e+03 1.20105e+04 2.89787e+01 7.45024e+01 -9.12641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48499e+04 -1.51287e+04 -1.25978e+05 3.12787e+04 -9.46995e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 7.37480e+01 1.88314e-04 DD step 13823999 load imb.: force 17.8% Step Time Lambda 13824000 276480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04747e+03 1.21849e+04 3.17732e+01 6.66072e+01 -9.13884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49759e+04 -1.52891e+04 -1.26323e+05 3.10430e+04 -9.52797e+04 Temperature Pressure (bar) Constr. rmsd 2.96942e+02 -2.45049e+01 1.88198e-04 DD step 13824499 load imb.: force 20.5% Step Time Lambda 13824500 276490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10718e+03 1.23615e+04 3.04035e+01 4.91199e+01 -9.14978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46629e+04 -1.52565e+04 -1.25869e+05 3.10238e+04 -9.48452e+04 Temperature Pressure (bar) Constr. rmsd 2.96758e+02 3.32922e+01 1.91672e-04 DD step 13824999 load imb.: force 19.0% Step Time Lambda 13825000 276500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90367e+03 1.24367e+04 1.99302e+01 4.47329e+01 -9.10426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50384e+04 -1.51894e+04 -1.25865e+05 3.14499e+04 -9.44155e+04 Temperature Pressure (bar) Constr. rmsd 3.00834e+02 -2.26025e+01 1.83753e-04 DD step 13825499 load imb.: force 20.3% Step Time Lambda 13825500 276510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07627e+03 1.23220e+04 3.75127e+01 6.89570e+01 -9.13555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45154e+04 -1.52938e+04 -1.25660e+05 3.16296e+04 -9.40303e+04 Temperature Pressure (bar) Constr. rmsd 3.02553e+02 -9.78953e-01 2.05142e-04 DD step 13825999 load imb.: force 19.7% Step Time Lambda 13826000 276520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89310e+03 1.22369e+04 3.22301e+01 4.80228e+01 -9.12832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48076e+04 -1.53357e+04 -1.26216e+05 3.16018e+04 -9.46143e+04 Temperature Pressure (bar) Constr. rmsd 3.02287e+02 1.67107e+01 2.00057e-04 DD step 13826499 load imb.: force 17.8% Step Time Lambda 13826500 276530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97780e+03 1.23354e+04 3.34291e+01 8.62558e+01 -9.10224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49128e+04 -1.52351e+04 -1.25737e+05 3.15265e+04 -9.42109e+04 Temperature Pressure (bar) Constr. rmsd 3.01567e+02 -8.18900e+01 1.96897e-04 DD step 13826999 load imb.: force 19.5% Step Time Lambda 13827000 276540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10114e+03 1.22777e+04 2.99519e+01 6.43833e+01 -9.10062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47752e+04 -1.53604e+04 -1.25669e+05 3.15400e+04 -9.41286e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 -1.53640e+02 1.88851e-04 DD step 13827499 load imb.: force 17.0% Step Time Lambda 13827500 276550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16653e+03 1.23581e+04 4.54126e+01 7.55748e+01 -9.10463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57241e+04 -1.53221e+04 -1.26447e+05 3.14986e+04 -9.49483e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 6.53744e+01 2.00671e-04 DD step 13827999 load imb.: force 20.9% Step Time Lambda 13828000 276560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12487e+03 1.22111e+04 2.38053e+01 7.18448e+01 -9.17219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44720e+04 -1.52079e+04 -1.25970e+05 3.17150e+04 -9.42551e+04 Temperature Pressure (bar) Constr. rmsd 3.03369e+02 -2.13833e+01 1.97596e-04 DD step 13828499 load imb.: force 17.0% Step Time Lambda 13828500 276570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03982e+03 1.23330e+04 3.69729e+01 4.45892e+01 -9.10792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53577e+04 -1.52832e+04 -1.26266e+05 3.14998e+04 -9.47660e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 4.41270e+01 1.99973e-04 DD step 13828999 load imb.: force 17.3% Step Time Lambda 13829000 276580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07215e+03 1.22230e+04 2.66391e+01 5.78024e+01 -9.10674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47428e+04 -1.51526e+04 -1.25583e+05 3.13510e+04 -9.42322e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -3.44990e+01 1.87712e-04 DD step 13829499 load imb.: force 19.7% Step Time Lambda 13829500 276590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05046e+03 1.23732e+04 2.58439e+01 7.63176e+01 -9.10430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53882e+04 -1.52700e+04 -1.26175e+05 3.12872e+04 -9.48881e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 -6.19189e+01 2.03855e-04 DD step 13829999 load imb.: force 19.1% Step Time Lambda 13830000 276600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05203e+03 1.21161e+04 3.59614e+01 4.62698e+01 -9.15938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52085e+04 -1.52337e+04 -1.26786e+05 3.18193e+04 -9.49664e+04 Temperature Pressure (bar) Constr. rmsd 3.04367e+02 5.10666e+01 2.08029e-04 DD step 13830499 load imb.: force 19.1% Step Time Lambda 13830500 276610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03141e+03 1.21318e+04 1.83891e+01 5.38147e+01 -9.13147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44677e+04 -1.51997e+04 -1.25747e+05 3.13666e+04 -9.43801e+04 Temperature Pressure (bar) Constr. rmsd 3.00037e+02 -6.83067e+01 1.93977e-04 DD step 13830999 load imb.: force 18.4% Step Time Lambda 13831000 276620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97406e+03 1.22691e+04 2.94036e+01 5.49214e+01 -9.14674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48140e+04 -1.51926e+04 -1.26146e+05 3.14502e+04 -9.46962e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 -1.24483e+01 1.97487e-04 DD step 13831499 load imb.: force 21.0% Step Time Lambda 13831500 276630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08138e+03 1.23791e+04 3.69889e+01 6.43323e+01 -9.14215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53481e+04 -1.53018e+04 -1.26510e+05 3.16502e+04 -9.48594e+04 Temperature Pressure (bar) Constr. rmsd 3.02750e+02 9.94839e+01 1.97928e-04 DD step 13831999 load imb.: force 20.1% Step Time Lambda 13832000 276640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20825e+03 1.22541e+04 3.41203e+01 7.60009e+01 -9.15201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48622e+04 -1.53161e+04 -1.26126e+05 3.20353e+04 -9.40907e+04 Temperature Pressure (bar) Constr. rmsd 3.06433e+02 -2.67928e+01 2.04747e-04 DD step 13832499 load imb.: force 21.7% Step Time Lambda 13832500 276650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97135e+03 1.21581e+04 3.12601e+01 8.43786e+01 -9.06706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50992e+04 -1.51939e+04 -1.25719e+05 3.11467e+04 -9.45719e+04 Temperature Pressure (bar) Constr. rmsd 2.97933e+02 -1.59895e+01 1.89504e-04 DD step 13832999 load imb.: force 19.4% Step Time Lambda 13833000 276660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07891e+03 1.22083e+04 3.88939e+01 7.23442e+01 -9.14085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46284e+04 -1.52614e+04 -1.25900e+05 3.14289e+04 -9.44710e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 3.75113e+00 1.95678e-04 DD step 13833499 load imb.: force 17.7% Step Time Lambda 13833500 276670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95184e+03 1.21704e+04 3.40282e+01 7.27060e+01 -9.15257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43867e+04 -1.51556e+04 -1.25839e+05 3.10893e+04 -9.47498e+04 Temperature Pressure (bar) Constr. rmsd 2.97384e+02 3.64917e+00 1.96269e-04 DD step 13833999 load imb.: force 18.8% Step Time Lambda 13834000 276680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99498e+03 1.18653e+04 4.57377e+01 6.64731e+01 -9.12183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44522e+04 -1.50154e+04 -1.25713e+05 3.10427e+04 -9.46708e+04 Temperature Pressure (bar) Constr. rmsd 2.96938e+02 7.65582e+01 1.93510e-04 DD step 13834499 load imb.: force 19.0% Step Time Lambda 13834500 276690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99931e+03 1.21879e+04 3.16103e+01 6.77021e+01 -9.05795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42720e+04 -1.51466e+04 -1.24712e+05 3.13220e+04 -9.33896e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 1.39273e+02 2.02618e-04 DD step 13834999 load imb.: force 18.7% Step Time Lambda 13835000 276700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17614e+03 1.23465e+04 2.53423e+01 5.39183e+01 -9.11980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52147e+04 -1.52903e+04 -1.26101e+05 3.12772e+04 -9.48239e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 -2.04854e-01 2.00203e-04 DD step 13835499 load imb.: force 19.1% Step Time Lambda 13835500 276710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15432e+03 1.21644e+04 3.79547e+01 7.23898e+01 -9.12363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51014e+04 -1.52804e+04 -1.26189e+05 3.10135e+04 -9.51755e+04 Temperature Pressure (bar) Constr. rmsd 2.96660e+02 7.53006e+01 1.89241e-04 DD step 13835999 load imb.: force 19.3% Step Time Lambda 13836000 276720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07900e+03 1.22672e+04 4.94277e+01 7.46618e+01 -9.14185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53117e+04 -1.53025e+04 -1.26562e+05 3.17641e+04 -9.47983e+04 Temperature Pressure (bar) Constr. rmsd 3.03839e+02 2.76956e+01 2.00473e-04 DD step 13836499 load imb.: force 17.9% Step Time Lambda 13836500 276730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18208e+03 1.20269e+04 3.12267e+01 6.66294e+01 -9.17021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41830e+04 -1.50362e+04 -1.25614e+05 3.18556e+04 -9.37589e+04 Temperature Pressure (bar) Constr. rmsd 3.04714e+02 5.86034e+01 2.01640e-04 DD step 13836999 load imb.: force 17.7% Step Time Lambda 13837000 276740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29232e+03 1.20459e+04 3.74978e+01 5.82378e+01 -9.18303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52309e+04 -1.51714e+04 -1.26799e+05 3.10328e+04 -9.57660e+04 Temperature Pressure (bar) Constr. rmsd 2.96844e+02 1.46270e+02 1.95663e-04 DD step 13837499 load imb.: force 16.0% Step Time Lambda 13837500 276750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07839e+03 1.22280e+04 2.51900e+01 5.94175e+01 -9.09592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47089e+04 -1.53300e+04 -1.25607e+05 3.13169e+04 -9.42903e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 -2.95324e+01 2.08131e-04 DD step 13837999 load imb.: force 21.9% Step Time Lambda 13838000 276760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20524e+03 1.20931e+04 1.38501e+01 7.26065e+01 -9.17366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46443e+04 -1.50907e+04 -1.26087e+05 3.16130e+04 -9.44739e+04 Temperature Pressure (bar) Constr. rmsd 3.02393e+02 -7.77657e+01 1.95071e-04 DD step 13838499 load imb.: force 16.8% Step Time Lambda 13838500 276770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05060e+03 1.21095e+04 2.89335e+01 6.79862e+01 -9.11808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40504e+04 -1.50961e+04 -1.25070e+05 3.13066e+04 -9.37635e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 -2.29194e+01 1.91911e-04 DD step 13838999 load imb.: force 16.6% Step Time Lambda 13839000 276780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01565e+03 1.21638e+04 2.01278e+01 7.46955e+01 -9.11687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46219e+04 -1.50856e+04 -1.25602e+05 3.16003e+04 -9.40017e+04 Temperature Pressure (bar) Constr. rmsd 3.02272e+02 -6.24566e+01 2.00609e-04 DD step 13839499 load imb.: force 17.9% Step Time Lambda 13839500 276790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88504e+03 1.21487e+04 3.97504e+01 6.34868e+01 -9.15407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51981e+04 -1.51058e+04 -1.26708e+05 3.13932e+04 -9.53145e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 7.67857e+00 2.04805e-04 DD step 13839999 load imb.: force 18.8% Step Time Lambda 13840000 276800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02076e+03 1.23366e+04 3.16911e+01 6.49034e+01 -9.15758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48457e+04 -1.53035e+04 -1.26271e+05 3.14499e+04 -9.48212e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 2.84022e+00 2.01107e-04 DD step 13840499 load imb.: force 18.5% Step Time Lambda 13840500 276810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11133e+03 1.21067e+04 2.22842e+01 7.38337e+01 -9.12904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47133e+04 -1.52150e+04 -1.25904e+05 3.11751e+04 -9.47293e+04 Temperature Pressure (bar) Constr. rmsd 2.98205e+02 4.06443e+01 1.90552e-04 DD step 13840999 load imb.: force 17.4% Step Time Lambda 13841000 276820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16941e+03 1.20746e+04 1.88682e+01 6.29175e+01 -9.11927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48689e+04 -1.50927e+04 -1.25828e+05 3.18106e+04 -9.40179e+04 Temperature Pressure (bar) Constr. rmsd 3.04284e+02 8.29868e+01 1.98020e-04 DD step 13841499 load imb.: force 19.8% Step Time Lambda 13841500 276830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04045e+03 1.24751e+04 2.33493e+01 7.31150e+01 -9.14580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52916e+04 -1.53925e+04 -1.26530e+05 3.15010e+04 -9.50290e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 -1.73473e+01 1.91042e-04 DD step 13841999 load imb.: force 16.3% Step Time Lambda 13842000 276840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02569e+03 1.22436e+04 2.30501e+01 6.42518e+01 -9.13463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49654e+04 -1.51464e+04 -1.26102e+05 3.15734e+04 -9.45282e+04 Temperature Pressure (bar) Constr. rmsd 3.02015e+02 -5.03172e+01 2.09198e-04 DD step 13842499 load imb.: force 17.7% Step Time Lambda 13842500 276850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98790e+03 1.22348e+04 3.33511e+01 5.10118e+01 -9.04450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50676e+04 -1.52584e+04 -1.25464e+05 3.07887e+04 -9.46753e+04 Temperature Pressure (bar) Constr. rmsd 2.94509e+02 9.08527e+00 1.92444e-04 DD step 13842999 load imb.: force 19.3% Step Time Lambda 13843000 276860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17094e+03 1.22961e+04 1.69640e+01 6.81173e+01 -9.09864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48726e+04 -1.52529e+04 -1.25560e+05 3.08778e+04 -9.46820e+04 Temperature Pressure (bar) Constr. rmsd 2.95361e+02 -1.61899e+01 1.97346e-04 DD step 13843499 load imb.: force 20.8% Step Time Lambda 13843500 276870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06255e+03 1.24000e+04 1.98034e+01 7.49716e+01 -9.13428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47636e+04 -1.52019e+04 -1.25751e+05 3.15737e+04 -9.41772e+04 Temperature Pressure (bar) Constr. rmsd 3.02017e+02 -2.32538e+01 2.14393e-04 DD step 13843999 load imb.: force 20.7% Step Time Lambda 13844000 276880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96108e+03 1.22711e+04 3.63674e+01 6.45674e+01 -9.12918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51187e+04 -1.53039e+04 -1.26381e+05 3.13535e+04 -9.50278e+04 Temperature Pressure (bar) Constr. rmsd 2.99911e+02 4.24636e+01 2.00450e-04 DD step 13844499 load imb.: force 20.0% Step Time Lambda 13844500 276890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93429e+03 1.25947e+04 3.63274e+01 7.76891e+01 -9.05387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52361e+04 -1.54681e+04 -1.25600e+05 3.11196e+04 -9.44803e+04 Temperature Pressure (bar) Constr. rmsd 2.97674e+02 9.33014e+00 1.92994e-04 DD step 13844999 load imb.: force 24.0% Step Time Lambda 13845000 276900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09852e+03 1.21989e+04 2.89673e+01 5.07738e+01 -9.10581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50930e+04 -1.52901e+04 -1.26064e+05 3.15481e+04 -9.45160e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 3.12161e+00 1.97590e-04 DD step 13845499 load imb.: force 18.5% Step Time Lambda 13845500 276910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05764e+03 1.23923e+04 2.66793e+01 5.98395e+01 -9.15333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45180e+04 -1.53903e+04 -1.25905e+05 3.17321e+04 -9.41729e+04 Temperature Pressure (bar) Constr. rmsd 3.03533e+02 -2.59692e+00 1.95296e-04 DD step 13845999 load imb.: force 19.2% Step Time Lambda 13846000 276920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08877e+03 1.22372e+04 2.80651e+01 6.63708e+01 -9.13110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46896e+04 -1.52821e+04 -1.25862e+05 3.20489e+04 -9.38133e+04 Temperature Pressure (bar) Constr. rmsd 3.06563e+02 -1.16370e+01 1.99241e-04 DD step 13846499 load imb.: force 18.3% Step Time Lambda 13846500 276930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08488e+03 1.23284e+04 3.70282e+01 7.11237e+01 -9.13416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47287e+04 -1.52896e+04 -1.25838e+05 3.12232e+04 -9.46152e+04 Temperature Pressure (bar) Constr. rmsd 2.98665e+02 -3.11488e+01 1.88598e-04 DD step 13846999 load imb.: force 21.3% Step Time Lambda 13847000 276940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19037e+03 1.21797e+04 2.77279e+01 6.82909e+01 -9.09051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50022e+04 -1.52981e+04 -1.25739e+05 3.10064e+04 -9.47328e+04 Temperature Pressure (bar) Constr. rmsd 2.96592e+02 1.66134e+01 1.86489e-04 DD step 13847499 load imb.: force 19.5% Step Time Lambda 13847500 276950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08392e+03 1.22801e+04 4.37833e+01 5.10030e+01 -9.07264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52490e+04 -1.53228e+04 -1.25839e+05 3.14772e+04 -9.43622e+04 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 -2.22361e+01 1.87970e-04 DD step 13847999 load imb.: force 18.5% Step Time Lambda 13848000 276960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20406e+03 1.21694e+04 2.78029e+01 5.47918e+01 -9.12038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46953e+04 -1.52295e+04 -1.25673e+05 3.15268e+04 -9.41457e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 -6.03888e+01 1.89746e-04 DD step 13848499 load imb.: force 19.6% Step Time Lambda 13848500 276970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12297e+03 1.22665e+04 4.04810e+01 6.70792e+01 -9.16559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49070e+04 -1.53221e+04 -1.26388e+05 3.13024e+04 -9.50855e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 -2.10986e+00 1.84552e-04 DD step 13848999 load imb.: force 20.3% Step Time Lambda 13849000 276980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13069e+03 1.22689e+04 4.19434e+01 5.42913e+01 -9.14793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50826e+04 -1.52426e+04 -1.26309e+05 3.10949e+04 -9.52138e+04 Temperature Pressure (bar) Constr. rmsd 2.97437e+02 2.14030e+01 1.86875e-04 DD step 13849499 load imb.: force 18.7% Step Time Lambda 13849500 276990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22239e+03 1.21264e+04 3.38496e+01 6.18773e+01 -9.14448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48685e+04 -1.52244e+04 -1.26093e+05 3.14421e+04 -9.46511e+04 Temperature Pressure (bar) Constr. rmsd 3.00759e+02 4.10293e+01 1.93970e-04 DD step 13849999 load imb.: force 19.2% Step Time Lambda 13850000 277000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12434e+03 1.21033e+04 2.26402e+01 5.89251e+01 -9.06838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52805e+04 -1.52604e+04 -1.25915e+05 3.13699e+04 -9.45456e+04 Temperature Pressure (bar) Constr. rmsd 3.00068e+02 -3.32098e+00 2.08528e-04 DD step 13850499 load imb.: force 21.1% Step Time Lambda 13850500 277010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98372e+03 1.22047e+04 2.23030e+01 6.91391e+01 -9.06358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52328e+04 -1.52576e+04 -1.25846e+05 3.15114e+04 -9.43350e+04 Temperature Pressure (bar) Constr. rmsd 3.01422e+02 1.04615e+01 1.88922e-04 DD step 13850999 load imb.: force 19.4% Step Time Lambda 13851000 277020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09661e+03 1.22320e+04 2.21457e+01 8.16602e+01 -9.15429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49680e+04 -1.52013e+04 -1.26280e+05 3.17410e+04 -9.45388e+04 Temperature Pressure (bar) Constr. rmsd 3.03618e+02 1.97412e+01 1.97972e-04 DD step 13851499 load imb.: force 18.9% Step Time Lambda 13851500 277030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14307e+03 1.24572e+04 2.45939e+01 6.95858e+01 -9.11393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52065e+04 -1.53135e+04 -1.25965e+05 3.08887e+04 -9.50761e+04 Temperature Pressure (bar) Constr. rmsd 2.95465e+02 8.64947e+00 1.88441e-04 DD step 13851999 load imb.: force 18.6% Step Time Lambda 13852000 277040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95166e+03 1.23809e+04 3.01341e+01 7.30469e+01 -9.10502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54958e+04 -1.52938e+04 -1.26404e+05 3.13325e+04 -9.50716e+04 Temperature Pressure (bar) Constr. rmsd 2.99711e+02 -1.02118e+02 2.02298e-04 DD step 13852499 load imb.: force 18.3% Step Time Lambda 13852500 277050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14592e+03 1.23126e+04 3.54486e+01 5.68678e+01 -9.13756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50116e+04 -1.53577e+04 -1.26194e+05 3.14927e+04 -9.47014e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 1.56790e+01 1.97235e-04 DD step 13852999 load imb.: force 16.5% Step Time Lambda 13853000 277060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97824e+03 1.24553e+04 2.84202e+01 5.92294e+01 -9.14706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54795e+04 -1.53498e+04 -1.26779e+05 3.18385e+04 -9.49403e+04 Temperature Pressure (bar) Constr. rmsd 3.04551e+02 4.75912e+00 1.97783e-04 DD step 13853499 load imb.: force 19.8% Step Time Lambda 13853500 277070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11430e+03 1.20688e+04 3.90962e+01 7.11969e+01 -9.19052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45374e+04 -1.52186e+04 -1.26368e+05 3.13400e+04 -9.50279e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 1.02718e+02 1.94406e-04 DD step 13853999 load imb.: force 22.2% Step Time Lambda 13854000 277080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12887e+03 1.23823e+04 3.35699e+01 6.74109e+01 -9.08950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53803e+04 -1.53888e+04 -1.26052e+05 3.15029e+04 -9.45490e+04 Temperature Pressure (bar) Constr. rmsd 3.01341e+02 -7.19223e+01 1.95752e-04 DD step 13854499 load imb.: force 17.3% Step Time Lambda 13854500 277090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96738e+03 1.21371e+04 4.23996e+01 4.84289e+01 -9.09814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46202e+04 -1.51339e+04 -1.25540e+05 3.14556e+04 -9.40846e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 3.12250e+01 1.97971e-04 DD step 13854999 load imb.: force 21.4% Step Time Lambda 13855000 277100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34300e+03 1.21748e+04 2.64771e+01 6.96599e+01 -9.10253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42789e+04 -1.52553e+04 -1.24946e+05 3.11126e+04 -9.38329e+04 Temperature Pressure (bar) Constr. rmsd 2.97607e+02 -3.29235e+01 1.94911e-04 DD step 13855499 load imb.: force 19.9% Step Time Lambda 13855500 277110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03431e+03 1.23972e+04 2.28149e+01 6.43129e+01 -9.16336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46409e+04 -1.53068e+04 -1.26063e+05 3.13739e+04 -9.46887e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 1.95039e+01 2.07244e-04 DD step 13855999 load imb.: force 22.0% Step Time Lambda 13856000 277120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09035e+03 1.23054e+04 3.94489e+01 6.06737e+01 -9.12953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49289e+04 -1.52670e+04 -1.25995e+05 3.08813e+04 -9.51140e+04 Temperature Pressure (bar) Constr. rmsd 2.95395e+02 3.02360e+01 2.04072e-04 DD step 13856499 load imb.: force 18.8% Step Time Lambda 13856500 277130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08133e+03 1.23536e+04 3.19268e+01 7.10585e+01 -9.17685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48017e+04 -1.52734e+04 -1.26306e+05 3.14963e+04 -9.48093e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 -3.94782e+01 1.91238e-04 DD step 13856999 load imb.: force 21.4% Step Time Lambda 13857000 277140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20996e+03 1.24091e+04 3.73835e+01 8.08772e+01 -9.08647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52095e+04 -1.53198e+04 -1.25657e+05 3.13632e+04 -9.42936e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 3.58770e+01 2.01075e-04 DD step 13857499 load imb.: force 23.3% Step Time Lambda 13857500 277150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03033e+03 1.22153e+04 3.49867e+01 6.22823e+01 -9.11395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45122e+04 -1.52230e+04 -1.25532e+05 3.17311e+04 -9.38007e+04 Temperature Pressure (bar) Constr. rmsd 3.03523e+02 7.56288e+01 1.93839e-04 DD step 13857999 load imb.: force 20.2% Step Time Lambda 13858000 277160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06261e+03 1.22096e+04 4.40839e+01 5.84414e+01 -9.07446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48889e+04 -1.52799e+04 -1.25539e+05 3.09860e+04 -9.45526e+04 Temperature Pressure (bar) Constr. rmsd 2.96396e+02 2.14234e+01 1.83320e-04 DD step 13858499 load imb.: force 18.0% Step Time Lambda 13858500 277170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23997e+03 1.22777e+04 3.74402e+01 4.12255e+01 -9.14865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53025e+04 -1.52618e+04 -1.26454e+05 3.17806e+04 -9.46738e+04 Temperature Pressure (bar) Constr. rmsd 3.03997e+02 1.73213e+01 1.95092e-04 DD step 13858999 load imb.: force 25.9% Step Time Lambda 13859000 277180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93696e+03 1.21607e+04 3.21210e+01 6.35551e+01 -9.14099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46492e+04 -1.52777e+04 -1.26144e+05 3.14224e+04 -9.47212e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 1.47073e+01 1.89937e-04 DD step 13859499 load imb.: force 18.8% Step Time Lambda 13859500 277190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00089e+03 1.21052e+04 2.79763e+01 7.98739e+01 -9.16356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42272e+04 -1.50136e+04 -1.25662e+05 3.17140e+04 -9.39485e+04 Temperature Pressure (bar) Constr. rmsd 3.03360e+02 -7.52593e+00 1.82635e-04 DD step 13859999 load imb.: force 21.2% Step Time Lambda 13860000 277200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21171e+03 1.23408e+04 3.96131e+01 5.76702e+01 -9.11423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50967e+04 -1.52148e+04 -1.25804e+05 3.13675e+04 -9.44366e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 1.03794e+02 1.91003e-04 DD step 13860499 load imb.: force 18.4% Step Time Lambda 13860500 277210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90998e+03 1.22846e+04 4.24380e+01 7.91591e+01 -9.14406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48175e+04 -1.51696e+04 -1.26112e+05 3.17517e+04 -9.43598e+04 Temperature Pressure (bar) Constr. rmsd 3.03721e+02 -2.87785e+01 2.09008e-04 DD step 13860999 load imb.: force 20.9% Step Time Lambda 13861000 277220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97783e+03 1.23993e+04 3.67338e+01 6.19458e+01 -9.15841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51517e+04 -1.53296e+04 -1.26590e+05 3.10239e+04 -9.55656e+04 Temperature Pressure (bar) Constr. rmsd 2.96759e+02 1.67771e+01 1.99261e-04 DD step 13861499 load imb.: force 18.2% Step Time Lambda 13861500 277230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02566e+03 1.24313e+04 3.42517e+01 6.79710e+01 -9.13648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45147e+04 -1.52856e+04 -1.25606e+05 3.09938e+04 -9.46120e+04 Temperature Pressure (bar) Constr. rmsd 2.96471e+02 -2.76312e+01 1.90436e-04 DD step 13861999 load imb.: force 21.2% Step Time Lambda 13862000 277240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92349e+03 1.22200e+04 2.99107e+01 6.07480e+01 -9.12537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52227e+04 -1.53337e+04 -1.26576e+05 3.12663e+04 -9.53097e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 -2.07250e+01 1.90657e-04 DD step 13862499 load imb.: force 21.9% Step Time Lambda 13862500 277250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97221e+03 1.22530e+04 4.25878e+01 4.48515e+01 -9.12752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48419e+04 -1.51785e+04 -1.25983e+05 3.12324e+04 -9.47506e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 -3.98670e+01 1.91353e-04 DD step 13862999 load imb.: force 20.1% Step Time Lambda 13863000 277260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15079e+03 1.20549e+04 2.74789e+01 5.33001e+01 -9.14677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49156e+04 -1.52128e+04 -1.26310e+05 3.15176e+04 -9.47920e+04 Temperature Pressure (bar) Constr. rmsd 3.01481e+02 2.77341e+01 1.91658e-04 DD step 13863499 load imb.: force 21.5% Step Time Lambda 13863500 277270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32039e+03 1.21327e+04 3.83532e+01 7.21090e+01 -9.15729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48169e+04 -1.53104e+04 -1.26137e+05 3.14541e+04 -9.46826e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 5.39714e+00 1.86656e-04 DD step 13863999 load imb.: force 17.0% Step Time Lambda 13864000 277280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05454e+03 1.22484e+04 3.54721e+01 7.13861e+01 -9.11275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48383e+04 -1.52528e+04 -1.25809e+05 3.12272e+04 -9.45815e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 -8.46387e+01 1.97136e-04 DD step 13864499 load imb.: force 17.1% Step Time Lambda 13864500 277290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31429e+03 1.23120e+04 4.05307e+01 5.78170e+01 -9.17994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49680e+04 -1.53370e+04 -1.26380e+05 3.15709e+04 -9.48088e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 2.20404e+01 1.89850e-04 DD step 13864999 load imb.: force 17.8% Step Time Lambda 13865000 277300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07924e+03 1.23585e+04 2.53077e+01 5.34783e+01 -9.10400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47817e+04 -1.53933e+04 -1.25698e+05 3.11167e+04 -9.45817e+04 Temperature Pressure (bar) Constr. rmsd 2.97646e+02 -9.28029e+01 1.91128e-04 DD step 13865499 load imb.: force 19.8% Step Time Lambda 13865500 277310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94650e+03 1.22685e+04 3.04067e+01 4.90278e+01 -9.13993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50835e+04 -1.53832e+04 -1.26572e+05 3.15058e+04 -9.50657e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 -4.80839e+01 1.98845e-04 DD step 13865999 load imb.: force 21.9% Step Time Lambda 13866000 277320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02183e+03 1.23871e+04 4.51563e+01 7.52061e+01 -9.14029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54571e+04 -1.54670e+04 -1.26798e+05 3.11616e+04 -9.56360e+04 Temperature Pressure (bar) Constr. rmsd 2.98076e+02 -7.04700e+01 1.93107e-04 DD step 13866499 load imb.: force 20.4% Step Time Lambda 13866500 277330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29025e+03 1.21098e+04 4.60427e+01 5.99246e+01 -9.17405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41960e+04 -1.51541e+04 -1.25585e+05 3.14160e+04 -9.41685e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 -4.04166e+01 1.87721e-04 DD step 13866999 load imb.: force 20.1% Step Time Lambda 13867000 277340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95540e+03 1.23281e+04 3.74914e+01 6.61167e+01 -9.06607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49976e+04 -1.52155e+04 -1.25487e+05 3.11398e+04 -9.43469e+04 Temperature Pressure (bar) Constr. rmsd 2.97867e+02 -3.13340e+01 1.93053e-04 DD step 13867499 load imb.: force 19.8% Step Time Lambda 13867500 277350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24763e+03 1.22327e+04 3.94569e+01 7.03041e+01 -9.12123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51536e+04 -1.53260e+04 -1.26102e+05 3.08721e+04 -9.52297e+04 Temperature Pressure (bar) Constr. rmsd 2.95306e+02 8.71081e+01 1.85563e-04 DD step 13867999 load imb.: force 20.5% Step Time Lambda 13868000 277360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23147e+03 1.22289e+04 4.02290e+01 4.89996e+01 -9.11863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45976e+04 -1.52432e+04 -1.25477e+05 3.12503e+04 -9.42272e+04 Temperature Pressure (bar) Constr. rmsd 2.98924e+02 -9.53270e+01 2.10178e-04 DD step 13868499 load imb.: force 17.3% Step Time Lambda 13868500 277370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19389e+03 1.22505e+04 3.17172e+01 6.38365e+01 -9.11207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46347e+04 -1.53676e+04 -1.25583e+05 3.13977e+04 -9.41854e+04 Temperature Pressure (bar) Constr. rmsd 3.00334e+02 8.31701e+00 1.89155e-04 DD step 13868999 load imb.: force 19.5% Step Time Lambda 13869000 277380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13067e+03 1.23527e+04 4.37840e+01 7.66203e+01 -9.08225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51487e+04 -1.52668e+04 -1.25634e+05 3.09913e+04 -9.46430e+04 Temperature Pressure (bar) Constr. rmsd 2.96447e+02 5.51378e+01 1.91462e-04 DD step 13869499 load imb.: force 20.6% Step Time Lambda 13869500 277390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07537e+03 1.24411e+04 1.69024e+01 4.69498e+01 -9.12766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51292e+04 -1.53428e+04 -1.26168e+05 3.12762e+04 -9.48922e+04 Temperature Pressure (bar) Constr. rmsd 2.99172e+02 1.40657e+01 1.98221e-04 DD step 13869999 load imb.: force 16.8% Step Time Lambda 13870000 277400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05680e+03 1.21587e+04 7.02539e+01 7.65765e+01 -9.18802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44542e+04 -1.51228e+04 -1.26095e+05 3.10527e+04 -9.50422e+04 Temperature Pressure (bar) Constr. rmsd 2.97034e+02 -6.86948e+01 1.98454e-04 DD step 13870499 load imb.: force 18.9% Step Time Lambda 13870500 277410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04158e+03 1.23092e+04 4.13853e+01 5.47071e+01 -9.11327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49683e+04 -1.53630e+04 -1.26017e+05 3.18039e+04 -9.42131e+04 Temperature Pressure (bar) Constr. rmsd 3.04220e+02 -3.75407e+01 1.94767e-04 DD step 13870999 load imb.: force 18.6% Step Time Lambda 13871000 277420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04285e+03 1.23097e+04 3.00796e+01 7.34270e+01 -9.16339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39799e+04 -1.52369e+04 -1.25395e+05 3.14054e+04 -9.39892e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 -9.76448e+01 1.98935e-04 DD step 13871499 load imb.: force 21.4% Step Time Lambda 13871500 277430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05630e+03 1.21405e+04 4.12718e+01 5.17781e+01 -9.10328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41926e+04 -1.52464e+04 -1.25182e+05 3.20032e+04 -9.31787e+04 Temperature Pressure (bar) Constr. rmsd 3.06126e+02 -7.65292e+00 2.00501e-04 DD step 13871999 load imb.: force 20.1% Step Time Lambda 13872000 277440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09913e+03 1.20858e+04 5.07527e+01 7.48580e+01 -9.12253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50487e+04 -1.52910e+04 -1.26254e+05 3.16195e+04 -9.46350e+04 Temperature Pressure (bar) Constr. rmsd 3.02456e+02 1.46215e+01 1.95652e-04 DD step 13872499 load imb.: force 19.4% Step Time Lambda 13872500 277450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98798e+03 1.23143e+04 5.50023e+01 6.25629e+01 -9.08373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51147e+04 -1.52905e+04 -1.25823e+05 3.10727e+04 -9.47501e+04 Temperature Pressure (bar) Constr. rmsd 2.97225e+02 1.79437e+01 1.98173e-04 DD step 13872999 load imb.: force 20.0% Step Time Lambda 13873000 277460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08683e+03 1.23297e+04 4.69337e+01 5.64149e+01 -9.09699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47673e+04 -1.52469e+04 -1.25464e+05 3.19627e+04 -9.35015e+04 Temperature Pressure (bar) Constr. rmsd 3.05739e+02 -8.52990e+00 1.97295e-04 DD step 13873499 load imb.: force 22.0% Step Time Lambda 13873500 277470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08671e+03 1.23817e+04 3.13514e+01 8.64219e+01 -9.12717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55011e+04 -1.52959e+04 -1.26482e+05 3.17334e+04 -9.47490e+04 Temperature Pressure (bar) Constr. rmsd 3.03546e+02 1.93648e+01 1.87691e-04 DD step 13873999 load imb.: force 18.4% Step Time Lambda 13874000 277480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16693e+03 1.22913e+04 2.98366e+01 7.09745e+01 -9.08909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50025e+04 -1.53488e+04 -1.25683e+05 3.12284e+04 -9.44547e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 1.92899e+01 1.94029e-04 DD step 13874499 load imb.: force 18.5% Step Time Lambda 13874500 277490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08429e+03 1.23555e+04 5.37117e+01 6.83151e+01 -9.09610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44119e+04 -1.52983e+04 -1.25110e+05 3.14738e+04 -9.36357e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 -5.37692e+01 1.92240e-04 DD step 13874999 load imb.: force 18.1% Step Time Lambda 13875000 277500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05040e+03 1.22340e+04 4.28945e+01 8.22633e+01 -9.11190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47424e+04 -1.52100e+04 -1.25662e+05 3.13239e+04 -9.43380e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 3.40653e+00 1.83065e-04 DD step 13875499 load imb.: force 18.5% Step Time Lambda 13875500 277510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12102e+03 1.25241e+04 4.08645e+01 7.42082e+01 -9.09025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57187e+04 -1.54116e+04 -1.26273e+05 3.18916e+04 -9.43809e+04 Temperature Pressure (bar) Constr. rmsd 3.05059e+02 1.51032e+02 1.95425e-04 DD step 13875999 load imb.: force 22.0% Step Time Lambda 13876000 277520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97449e+03 1.20766e+04 4.20383e+01 6.74051e+01 -9.13350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50880e+04 -1.52127e+04 -1.26475e+05 3.14589e+04 -9.50163e+04 Temperature Pressure (bar) Constr. rmsd 3.00920e+02 3.68256e+01 1.90084e-04 DD step 13876499 load imb.: force 20.2% Step Time Lambda 13876500 277530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20609e+03 1.22909e+04 3.42309e+01 5.48576e+01 -9.16520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56789e+04 -1.54090e+04 -1.27154e+05 3.12646e+04 -9.58893e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 8.25326e+01 2.03062e-04 DD step 13876999 load imb.: force 18.8% Step Time Lambda 13877000 277540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02482e+03 1.23025e+04 3.45029e+01 6.54438e+01 -9.07452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52417e+04 -1.51948e+04 -1.25754e+05 3.08593e+04 -9.48950e+04 Temperature Pressure (bar) Constr. rmsd 2.95184e+02 8.77609e+01 1.85697e-04 DD step 13877499 load imb.: force 21.5% Step Time Lambda 13877500 277550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95258e+03 1.22922e+04 4.35260e+01 5.24733e+01 -9.11690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43256e+04 -1.51189e+04 -1.25273e+05 3.13572e+04 -9.39155e+04 Temperature Pressure (bar) Constr. rmsd 2.99947e+02 -4.42156e+01 1.94864e-04 DD step 13877999 load imb.: force 19.0% Step Time Lambda 13878000 277560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19319e+03 1.20719e+04 4.01645e+01 6.02789e+01 -9.16375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46365e+04 -1.50928e+04 -1.26001e+05 3.18027e+04 -9.41985e+04 Temperature Pressure (bar) Constr. rmsd 3.04208e+02 -4.88989e+00 1.96581e-04 DD step 13878499 load imb.: force 20.6% Step Time Lambda 13878500 277570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74341e+03 1.24928e+04 4.28144e+01 6.56118e+01 -9.14465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50533e+04 -1.53216e+04 -1.26477e+05 3.10255e+04 -9.54512e+04 Temperature Pressure (bar) Constr. rmsd 2.96774e+02 9.12295e+00 2.02888e-04 DD step 13878999 load imb.: force 17.0% Step Time Lambda 13879000 277580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18372e+03 1.23811e+04 3.73524e+01 6.51195e+01 -9.15369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47853e+04 -1.53562e+04 -1.26011e+05 3.11270e+04 -9.48841e+04 Temperature Pressure (bar) Constr. rmsd 2.97745e+02 -5.02847e+01 2.07250e-04 DD step 13879499 load imb.: force 18.5% Step Time Lambda 13879500 277590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03225e+03 1.23001e+04 4.61872e+01 8.15113e+01 -9.08274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51812e+04 -1.53502e+04 -1.25899e+05 3.11408e+04 -9.47578e+04 Temperature Pressure (bar) Constr. rmsd 2.97877e+02 -3.69093e+01 2.01330e-04 DD step 13879999 load imb.: force 21.0% Step Time Lambda 13880000 277600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06102e+03 1.24238e+04 4.69870e+01 7.93048e+01 -9.12112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47069e+04 -1.53708e+04 -1.25678e+05 3.17774e+04 -9.39004e+04 Temperature Pressure (bar) Constr. rmsd 3.03966e+02 1.86244e+01 2.09054e-04 DD step 13880499 load imb.: force 18.5% Step Time Lambda 13880500 277610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94885e+03 1.23583e+04 3.22989e+01 7.00541e+01 -9.11854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50512e+04 -1.52525e+04 -1.26080e+05 3.14495e+04 -9.46300e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 1.81679e+01 1.98129e-04 DD step 13880999 load imb.: force 20.1% Step Time Lambda 13881000 277620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97405e+03 1.22277e+04 3.61845e+01 6.37283e+01 -9.12351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45433e+04 -1.50750e+04 -1.25552e+05 3.15021e+04 -9.40495e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 2.29698e+01 1.98416e-04 DD step 13881499 load imb.: force 18.2% Step Time Lambda 13881500 277630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09795e+03 1.21987e+04 3.56651e+01 7.45003e+01 -9.07065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47454e+04 -1.51528e+04 -1.25198e+05 3.12889e+04 -9.39090e+04 Temperature Pressure (bar) Constr. rmsd 2.99293e+02 5.96076e+00 2.09829e-04 DD step 13881999 load imb.: force 19.4% Step Time Lambda 13882000 277640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25510e+03 1.22359e+04 3.95097e+01 6.77092e+01 -9.13169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46309e+04 -1.51862e+04 -1.25536e+05 3.12808e+04 -9.42550e+04 Temperature Pressure (bar) Constr. rmsd 2.99216e+02 4.61948e+01 1.97990e-04 DD step 13882499 load imb.: force 20.1% Step Time Lambda 13882500 277650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01307e+03 1.22746e+04 5.57428e+01 6.07270e+01 -9.09420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43682e+04 -1.52089e+04 -1.25115e+05 3.14656e+04 -9.36494e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 3.43861e+01 1.93778e-04 DD step 13882999 load imb.: force 18.3% Step Time Lambda 13883000 277660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19352e+03 1.26055e+04 5.66907e+01 7.78608e+01 -9.14755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48022e+04 -1.54061e+04 -1.25750e+05 3.14896e+04 -9.42606e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 -1.03897e+02 1.93001e-04 DD step 13883499 load imb.: force 19.4% Step Time Lambda 13883500 277670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83135e+03 1.21456e+04 4.42163e+01 5.19499e+01 -9.14876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50885e+04 -1.52446e+04 -1.26748e+05 3.11978e+04 -9.55498e+04 Temperature Pressure (bar) Constr. rmsd 2.98422e+02 -2.12465e+01 2.01606e-04 DD step 13883999 load imb.: force 18.9% Step Time Lambda 13884000 277680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19329e+03 1.25059e+04 4.33274e+01 4.66365e+01 -9.18245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55578e+04 -1.53490e+04 -1.26942e+05 3.15586e+04 -9.53836e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 -1.88161e+01 1.94291e-04 DD step 13884499 load imb.: force 19.3% Step Time Lambda 13884500 277690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22420e+03 1.25670e+04 3.98576e+01 6.01127e+01 -9.13897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51953e+04 -1.53211e+04 -1.26015e+05 3.17458e+04 -9.42691e+04 Temperature Pressure (bar) Constr. rmsd 3.03664e+02 1.95182e+01 2.02270e-04 DD step 13884999 load imb.: force 20.7% Step Time Lambda 13885000 277700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21210e+03 1.20467e+04 4.71709e+01 4.10183e+01 -9.07828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48458e+04 -1.53096e+04 -1.25591e+05 3.18702e+04 -9.37211e+04 Temperature Pressure (bar) Constr. rmsd 3.04854e+02 -6.27228e+01 1.95423e-04 DD step 13885499 load imb.: force 18.5% Step Time Lambda 13885500 277710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10622e+03 1.24740e+04 5.72791e+01 6.95203e+01 -9.15269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47200e+04 -1.52718e+04 -1.25812e+05 3.14761e+04 -9.43355e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 -6.52988e+00 1.92521e-04 DD step 13885999 load imb.: force 18.3% Step Time Lambda 13886000 277720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12183e+03 1.22652e+04 4.32368e+01 8.64348e+01 -9.14323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49420e+04 -1.53691e+04 -1.26227e+05 3.17875e+04 -9.44393e+04 Temperature Pressure (bar) Constr. rmsd 3.04063e+02 -1.03499e+01 1.97597e-04 DD step 13886499 load imb.: force 19.5% Step Time Lambda 13886500 277730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18196e+03 1.20414e+04 4.27156e+01 5.99682e+01 -9.07920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43754e+04 -1.52256e+04 -1.25067e+05 3.09376e+04 -9.41293e+04 Temperature Pressure (bar) Constr. rmsd 2.95933e+02 -5.98068e+01 1.86166e-04 DD step 13886999 load imb.: force 21.2% Step Time Lambda 13887000 277740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19488e+03 1.23764e+04 4.59500e+01 7.07555e+01 -9.16615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53866e+04 -1.53481e+04 -1.26708e+05 3.12041e+04 -9.55041e+04 Temperature Pressure (bar) Constr. rmsd 2.98482e+02 4.33281e+01 1.96593e-04 DD step 13887499 load imb.: force 19.9% Step Time Lambda 13887500 277750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96804e+03 1.23026e+04 3.94458e+01 5.39215e+01 -9.14180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55888e+04 -1.53458e+04 -1.26989e+05 3.17070e+04 -9.52815e+04 Temperature Pressure (bar) Constr. rmsd 3.03293e+02 -1.50172e+01 1.96804e-04 DD step 13887999 load imb.: force 19.6% Step Time Lambda 13888000 277760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95664e+03 1.22416e+04 4.57641e+01 6.27960e+01 -9.14112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50965e+04 -1.51942e+04 -1.26395e+05 3.16448e+04 -9.47503e+04 Temperature Pressure (bar) Constr. rmsd 3.02698e+02 1.19178e+01 1.92308e-04 DD step 13888499 load imb.: force 20.4% Step Time Lambda 13888500 277770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87198e+03 1.20297e+04 6.16939e+01 6.13488e+01 -9.10070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43754e+04 -1.52040e+04 -1.25562e+05 3.10286e+04 -9.45332e+04 Temperature Pressure (bar) Constr. rmsd 2.96804e+02 -2.52398e+01 1.93040e-04 DD step 13888999 load imb.: force 19.0% Step Time Lambda 13889000 277780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19388e+03 1.22202e+04 3.55524e+01 4.95021e+01 -9.13093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45449e+04 -1.53200e+04 -1.25675e+05 3.13605e+04 -9.43146e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 9.59294e+01 1.94010e-04 DD step 13889499 load imb.: force 21.5% Step Time Lambda 13889500 277790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20843e+03 1.25288e+04 4.23471e+01 3.54791e+01 -9.07210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55598e+04 -1.54530e+04 -1.25919e+05 3.17353e+04 -9.41834e+04 Temperature Pressure (bar) Constr. rmsd 3.03564e+02 -1.13551e+02 2.06137e-04 DD step 13889999 load imb.: force 19.6% Step Time Lambda 13890000 277800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45373e+03 1.22403e+04 5.23615e+01 5.22717e+01 -9.18666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46838e+04 -1.53317e+04 -1.26083e+05 3.11179e+04 -9.49654e+04 Temperature Pressure (bar) Constr. rmsd 2.97658e+02 -8.03685e+00 1.86757e-04 DD step 13890499 load imb.: force 22.0% Step Time Lambda 13890500 277810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14689e+03 1.23429e+04 5.70596e+01 5.13281e+01 -9.11494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56686e+04 -1.53641e+04 -1.26584e+05 3.16634e+04 -9.49205e+04 Temperature Pressure (bar) Constr. rmsd 3.02875e+02 2.01491e+01 1.91592e-04 DD step 13890999 load imb.: force 18.2% Step Time Lambda 13891000 277820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98770e+03 1.23218e+04 5.14877e+01 6.02679e+01 -9.07476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49177e+04 -1.53133e+04 -1.25557e+05 3.10574e+04 -9.45000e+04 Temperature Pressure (bar) Constr. rmsd 2.97080e+02 -7.03402e+01 2.02080e-04 DD step 13891499 load imb.: force 17.7% Step Time Lambda 13891500 277830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89572e+03 1.21503e+04 3.99587e+01 5.72707e+01 -9.15749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38089e+04 -1.50864e+04 -1.25327e+05 3.19727e+04 -9.33543e+04 Temperature Pressure (bar) Constr. rmsd 3.05834e+02 -5.13862e+01 1.97386e-04 DD step 13891999 load imb.: force 18.7% Step Time Lambda 13892000 277840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09565e+03 1.22081e+04 5.33170e+01 4.76412e+01 -9.08972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43726e+04 -1.52338e+04 -1.25099e+05 3.13604e+04 -9.37385e+04 Temperature Pressure (bar) Constr. rmsd 2.99977e+02 1.01471e+00 1.89767e-04 DD step 13892499 load imb.: force 20.8% Step Time Lambda 13892500 277850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94328e+03 1.21276e+04 4.19678e+01 6.32708e+01 -9.14226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44083e+04 -1.51284e+04 -1.25783e+05 3.17102e+04 -9.40731e+04 Temperature Pressure (bar) Constr. rmsd 3.03323e+02 3.34126e+01 1.94749e-04 DD step 13892999 load imb.: force 17.5% Step Time Lambda 13893000 277860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16759e+03 1.22693e+04 4.63086e+01 5.71250e+01 -9.06079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55724e+04 -1.53510e+04 -1.25991e+05 3.12397e+04 -9.47514e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 1.28525e+01 1.95276e-04 DD step 13893499 load imb.: force 21.6% Step Time Lambda 13893500 277870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87283e+03 1.22007e+04 3.68931e+01 5.28608e+01 -9.13635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46174e+04 -1.50984e+04 -1.25916e+05 3.12994e+04 -9.46167e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 -7.47431e-01 1.91243e-04 DD step 13893999 load imb.: force 19.9% Step Time Lambda 13894000 277880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10279e+03 1.21778e+04 4.01942e+01 5.30372e+01 -9.07026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52833e+04 -1.53769e+04 -1.25989e+05 3.11568e+04 -9.48322e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 9.87196e+01 1.95355e-04 DD step 13894499 load imb.: force 18.0% Step Time Lambda 13894500 277890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10686e+03 1.24197e+04 5.31404e+01 5.80498e+01 -9.17527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52017e+04 -1.55584e+04 -1.26875e+05 3.18457e+04 -9.50294e+04 Temperature Pressure (bar) Constr. rmsd 3.04620e+02 -8.73086e+01 2.09155e-04 DD step 13894999 load imb.: force 21.6% Step Time Lambda 13895000 277900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00907e+03 1.22057e+04 3.01908e+01 5.05464e+01 -9.15867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43372e+04 -1.53450e+04 -1.25973e+05 3.14332e+04 -9.45401e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 -1.01311e+02 1.95951e-04 DD step 13895499 load imb.: force 19.4% Step Time Lambda 13895500 277910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06325e+03 1.20397e+04 4.87884e+01 6.55848e+01 -9.10736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49030e+04 -1.52996e+04 -1.26059e+05 3.12682e+04 -9.47906e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 5.39569e+01 2.00244e-04 DD step 13895999 load imb.: force 19.1% Step Time Lambda 13896000 277920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12701e+03 1.20675e+04 3.62965e+01 6.10080e+01 -9.11189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43984e+04 -1.52983e+04 -1.25524e+05 3.08055e+04 -9.47182e+04 Temperature Pressure (bar) Constr. rmsd 2.94670e+02 -4.72992e+01 1.88796e-04 DD step 13896499 load imb.: force 27.5% Step Time Lambda 13896500 277930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06742e+03 1.22214e+04 5.04307e+01 4.76187e+01 -9.15700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46170e+04 -1.53048e+04 -1.26105e+05 3.12419e+04 -9.48630e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 -3.71666e+00 2.04065e-04 DD step 13896999 load imb.: force 19.6% Step Time Lambda 13897000 277940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96644e+03 1.23200e+04 3.17351e+01 6.11555e+01 -9.10929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53096e+04 -1.54289e+04 -1.26452e+05 3.13648e+04 -9.50872e+04 Temperature Pressure (bar) Constr. rmsd 3.00020e+02 -1.56663e+01 1.96187e-04 DD step 13897499 load imb.: force 19.3% Step Time Lambda 13897500 277950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21292e+03 1.21330e+04 5.98580e+01 7.97761e+01 -9.14452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44871e+04 -1.52912e+04 -1.25738e+05 3.14914e+04 -9.42466e+04 Temperature Pressure (bar) Constr. rmsd 3.01230e+02 3.50853e+01 1.95913e-04 DD step 13897999 load imb.: force 17.1% Step Time Lambda 13898000 277960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20193e+03 1.24014e+04 5.51613e+01 5.42463e+01 -9.12121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51805e+04 -1.53754e+04 -1.26055e+05 3.17026e+04 -9.43527e+04 Temperature Pressure (bar) Constr. rmsd 3.03251e+02 -2.52174e+01 2.13895e-04 DD step 13898499 load imb.: force 20.8% Step Time Lambda 13898500 277970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02669e+03 1.21275e+04 5.96388e+01 6.82942e+01 -9.09773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45370e+04 -1.51921e+04 -1.25424e+05 3.15697e+04 -9.38546e+04 Temperature Pressure (bar) Constr. rmsd 3.01980e+02 -8.22142e+00 1.94782e-04 DD step 13898999 load imb.: force 19.0% Step Time Lambda 13899000 277980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05753e+03 1.21728e+04 4.22239e+01 6.34952e+01 -9.09108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47112e+04 -1.52960e+04 -1.25582e+05 3.17428e+04 -9.38392e+04 Temperature Pressure (bar) Constr. rmsd 3.03635e+02 -4.10586e+01 2.00214e-04 DD step 13899499 load imb.: force 20.9% Step Time Lambda 13899500 277990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97439e+03 1.22298e+04 3.88711e+01 5.77311e+01 -9.10337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45465e+04 -1.51269e+04 -1.25406e+05 3.15525e+04 -9.38537e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 2.09476e+01 1.95280e-04 DD step 13899999 load imb.: force 18.2% Step Time Lambda 13900000 278000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91149e+03 1.23792e+04 3.68063e+01 5.75035e+01 -9.12891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52377e+04 -1.53193e+04 -1.26461e+05 3.13336e+04 -9.51275e+04 Temperature Pressure (bar) Constr. rmsd 2.99721e+02 3.93516e+00 1.97629e-04 DD step 13900499 load imb.: force 23.2% Step Time Lambda 13900500 278010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10391e+03 1.22730e+04 4.84056e+01 4.44605e+01 -9.15207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49223e+04 -1.53450e+04 -1.26318e+05 3.11827e+04 -9.51355e+04 Temperature Pressure (bar) Constr. rmsd 2.98277e+02 -2.42279e+01 2.03839e-04 DD step 13900999 load imb.: force 22.6% Step Time Lambda 13901000 278020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07529e+03 1.20874e+04 3.01925e+01 4.70919e+01 -9.04351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47381e+04 -1.51159e+04 -1.25049e+05 3.10358e+04 -9.40133e+04 Temperature Pressure (bar) Constr. rmsd 2.96873e+02 1.45707e+01 1.88813e-04 DD step 13901499 load imb.: force 22.6% Step Time Lambda 13901500 278030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26211e+03 1.19784e+04 3.27565e+01 6.31356e+01 -9.15035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46791e+04 -1.51564e+04 -1.26003e+05 3.12497e+04 -9.47529e+04 Temperature Pressure (bar) Constr. rmsd 2.98919e+02 9.45764e+01 1.99062e-04 DD step 13901999 load imb.: force 20.9% Step Time Lambda 13902000 278040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12155e+03 1.21660e+04 3.18348e+01 5.74567e+01 -9.14561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47627e+04 -1.53584e+04 -1.26200e+05 3.14845e+04 -9.47159e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 -4.80380e+01 1.93453e-04 DD step 13902499 load imb.: force 20.0% Step Time Lambda 13902500 278050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97658e+03 1.21466e+04 3.45111e+01 4.41209e+01 -9.11776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46302e+04 -1.51909e+04 -1.25797e+05 3.14761e+04 -9.43209e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 -5.21203e+01 1.98961e-04 DD step 13902999 load imb.: force 17.9% Step Time Lambda 13903000 278060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99320e+03 1.23539e+04 3.87623e+01 6.42103e+01 -9.11668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51258e+04 -1.54597e+04 -1.26302e+05 3.09596e+04 -9.53425e+04 Temperature Pressure (bar) Constr. rmsd 2.96144e+02 -8.15863e+01 1.90627e-04 DD step 13903499 load imb.: force 17.2% Step Time Lambda 13903500 278070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08910e+03 1.22089e+04 4.76763e+01 4.97053e+01 -9.09425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49928e+04 -1.53782e+04 -1.25918e+05 3.12745e+04 -9.46436e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 8.02418e+01 2.01018e-04 DD step 13903999 load imb.: force 21.2% Step Time Lambda 13904000 278080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08902e+03 1.21093e+04 5.58441e+01 5.98288e+01 -9.13107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48943e+04 -1.53131e+04 -1.26204e+05 3.12603e+04 -9.49438e+04 Temperature Pressure (bar) Constr. rmsd 2.99020e+02 -7.79951e+00 2.00910e-04 DD step 13904499 load imb.: force 20.0% Step Time Lambda 13904500 278090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05460e+03 1.21519e+04 4.07822e+01 4.48815e+01 -9.08402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43525e+04 -1.50667e+04 -1.24967e+05 3.14507e+04 -9.35167e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 3.55822e+01 2.03205e-04 DD step 13904999 load imb.: force 17.8% Step Time Lambda 13905000 278100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99926e+03 1.23483e+04 4.25119e+01 6.89533e+01 -9.07277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47379e+04 -1.52255e+04 -1.25232e+05 3.15073e+04 -9.37248e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 -6.15749e+01 1.95885e-04 DD step 13905499 load imb.: force 20.8% Step Time Lambda 13905500 278110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98634e+03 1.21138e+04 5.51871e+01 6.58192e+01 -9.16337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43645e+04 -1.50440e+04 -1.25821e+05 3.15352e+04 -9.42860e+04 Temperature Pressure (bar) Constr. rmsd 3.01649e+02 -9.55935e+01 1.90399e-04 DD step 13905999 load imb.: force 21.2% Step Time Lambda 13906000 278120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22657e+03 1.22510e+04 3.38488e+01 5.03115e+01 -9.09959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51116e+04 -1.52443e+04 -1.25790e+05 3.11087e+04 -9.46814e+04 Temperature Pressure (bar) Constr. rmsd 2.97570e+02 -6.04156e+01 2.00398e-04 DD step 13906499 load imb.: force 18.5% Step Time Lambda 13906500 278130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21599e+03 1.18400e+04 4.50997e+01 5.70265e+01 -9.07686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36796e+04 -1.50951e+04 -1.24385e+05 3.12477e+04 -9.31375e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 -1.37688e+01 1.89131e-04 DD step 13906999 load imb.: force 21.9% Step Time Lambda 13907000 278140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83066e+03 1.21971e+04 3.47117e+01 6.39661e+01 -9.12542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42722e+04 -1.52129e+04 -1.25613e+05 3.09914e+04 -9.46215e+04 Temperature Pressure (bar) Constr. rmsd 2.96448e+02 -1.46970e+02 1.85128e-04 DD step 13907499 load imb.: force 21.2% Step Time Lambda 13907500 278150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72881e+03 1.20535e+04 3.10781e+01 6.28876e+01 -9.15655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43249e+04 -1.51418e+04 -1.26156e+05 3.12840e+04 -9.48718e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 -1.10593e+02 2.01329e-04 DD step 13907999 load imb.: force 17.9% Step Time Lambda 13908000 278160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91232e+03 1.23674e+04 5.17963e+01 6.70906e+01 -9.07133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47546e+04 -1.52036e+04 -1.25273e+05 3.12503e+04 -9.40226e+04 Temperature Pressure (bar) Constr. rmsd 2.98924e+02 -5.20880e+01 1.95243e-04 DD step 13908499 load imb.: force 19.5% Step Time Lambda 13908500 278170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05067e+03 1.23629e+04 4.37654e+01 4.86905e+01 -9.12605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44014e+04 -1.52278e+04 -1.25384e+05 3.12149e+04 -9.41688e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 5.21395e+01 2.06482e-04 DD step 13908999 load imb.: force 17.2% Step Time Lambda 13909000 278180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97972e+03 1.23791e+04 4.10347e+01 7.14869e+01 -9.11900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55279e+04 -1.53415e+04 -1.26588e+05 3.12203e+04 -9.53677e+04 Temperature Pressure (bar) Constr. rmsd 2.98638e+02 5.87894e+01 1.91802e-04 DD step 13909499 load imb.: force 19.0% Step Time Lambda 13909500 278190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02002e+03 1.23746e+04 3.51685e+01 7.34779e+01 -9.06636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51129e+04 -1.53615e+04 -1.25635e+05 3.14856e+04 -9.41492e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 8.13668e+01 1.99623e-04 DD step 13909999 load imb.: force 18.2% Step Time Lambda 13910000 278200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98264e+03 1.23558e+04 4.54042e+01 5.22560e+01 -9.07435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53382e+04 -1.53032e+04 -1.25949e+05 3.12490e+04 -9.46998e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 1.06574e+02 1.96855e-04 DD step 13910499 load imb.: force 18.6% Step Time Lambda 13910500 278210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06561e+03 1.25472e+04 5.18426e+01 6.76052e+01 -9.11261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56786e+04 -1.53760e+04 -1.26448e+05 3.13556e+04 -9.50929e+04 Temperature Pressure (bar) Constr. rmsd 2.99932e+02 -6.36843e+01 1.87829e-04 DD step 13910999 load imb.: force 20.3% Step Time Lambda 13911000 278220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01220e+03 1.21899e+04 2.86822e+01 7.82215e+01 -9.10088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46726e+04 -1.51981e+04 -1.25571e+05 3.18378e+04 -9.37327e+04 Temperature Pressure (bar) Constr. rmsd 3.04544e+02 -3.18677e+01 2.00442e-04 DD step 13911499 load imb.: force 22.0% Step Time Lambda 13911500 278230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91626e+03 1.23821e+04 4.57097e+01 9.20041e+01 -9.10982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51493e+04 -1.52491e+04 -1.26061e+05 3.11155e+04 -9.49450e+04 Temperature Pressure (bar) Constr. rmsd 2.97635e+02 -4.47908e+01 1.86948e-04 DD step 13911999 load imb.: force 21.0% Step Time Lambda 13912000 278240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08686e+03 1.22911e+04 3.45029e+01 6.97208e+01 -9.09027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57223e+04 -1.53870e+04 -1.26530e+05 3.13001e+04 -9.52297e+04 Temperature Pressure (bar) Constr. rmsd 2.99401e+02 1.17334e+00 1.86809e-04 DD step 13912499 load imb.: force 19.4% Step Time Lambda 13912500 278250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04119e+03 1.20657e+04 4.68870e+01 6.52139e+01 -9.10350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47658e+04 -1.51755e+04 -1.25757e+05 3.07681e+04 -9.49892e+04 Temperature Pressure (bar) Constr. rmsd 2.94312e+02 -4.46508e+01 1.80041e-04 DD step 13912999 load imb.: force 19.1% Step Time Lambda 13913000 278260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07879e+03 1.25074e+04 2.55451e+01 5.20360e+01 -9.11520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53063e+04 -1.53264e+04 -1.26121e+05 3.19404e+04 -9.41805e+04 Temperature Pressure (bar) Constr. rmsd 3.05525e+02 5.98225e+01 1.96860e-04 DD step 13913499 load imb.: force 17.1% Step Time Lambda 13913500 278270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33118e+03 1.22945e+04 3.88902e+01 4.78475e+01 -9.18927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52900e+04 -1.52712e+04 -1.26741e+05 3.13154e+04 -9.54261e+04 Temperature Pressure (bar) Constr. rmsd 2.99547e+02 -4.30911e-01 1.93276e-04 DD step 13913999 load imb.: force 18.1% Step Time Lambda 13914000 278280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05694e+03 1.22496e+04 2.41226e+01 7.01892e+01 -9.11586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47159e+04 -1.52017e+04 -1.25675e+05 3.13435e+04 -9.43319e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 2.39458e+01 1.85448e-04 DD step 13914499 load imb.: force 17.4% Step Time Lambda 13914500 278290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03155e+03 1.21833e+04 3.81289e+01 5.23048e+01 -9.13301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45409e+04 -1.50347e+04 -1.25600e+05 3.11942e+04 -9.44062e+04 Temperature Pressure (bar) Constr. rmsd 2.98387e+02 1.74190e+01 1.89766e-04 DD step 13914999 load imb.: force 18.7% Step Time Lambda 13915000 278300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95936e+03 1.21283e+04 3.57542e+01 7.56553e+01 -9.07351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52654e+04 -1.52230e+04 -1.26024e+05 3.14571e+04 -9.45675e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 1.20732e+02 1.94412e-04 DD step 13915499 load imb.: force 20.2% Step Time Lambda 13915500 278310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04419e+03 1.20315e+04 2.19270e+01 5.69337e+01 -9.17940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39044e+04 -1.50418e+04 -1.25586e+05 3.16750e+04 -9.39106e+04 Temperature Pressure (bar) Constr. rmsd 3.02987e+02 -4.34247e+01 1.98719e-04 DD step 13915999 load imb.: force 20.7% Step Time Lambda 13916000 278320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15610e+03 1.20924e+04 3.32075e+01 3.24754e+01 -9.13970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49770e+04 -1.52191e+04 -1.26279e+05 3.15980e+04 -9.46809e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 4.03534e+01 1.98660e-04 DD step 13916499 load imb.: force 17.4% Step Time Lambda 13916500 278330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19269e+03 1.23713e+04 3.67350e+01 6.50400e+01 -9.13729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52842e+04 -1.54767e+04 -1.26468e+05 3.16341e+04 -9.48339e+04 Temperature Pressure (bar) Constr. rmsd 3.02596e+02 8.58428e+00 1.91934e-04 DD step 13916999 load imb.: force 20.5% Step Time Lambda 13917000 278340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30694e+03 1.21310e+04 3.05633e+01 6.22790e+01 -9.12733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46626e+04 -1.52547e+04 -1.25660e+05 3.13719e+04 -9.42879e+04 Temperature Pressure (bar) Constr. rmsd 3.00087e+02 -5.59324e+01 1.91152e-04 DD step 13917499 load imb.: force 17.5% Step Time Lambda 13917500 278350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18497e+03 1.22001e+04 4.44422e+01 7.47699e+01 -9.15795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49863e+04 -1.52953e+04 -1.26357e+05 3.14787e+04 -9.48781e+04 Temperature Pressure (bar) Constr. rmsd 3.01109e+02 -2.03794e+01 1.92370e-04 DD step 13917999 load imb.: force 23.0% Step Time Lambda 13918000 278360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12886e+03 1.23027e+04 3.39155e+01 5.94170e+01 -9.16855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51307e+04 -1.52734e+04 -1.26565e+05 3.12158e+04 -9.53489e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 1.90588e+01 1.98515e-04 DD step 13918499 load imb.: force 17.2% Step Time Lambda 13918500 278370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09079e+03 1.21590e+04 2.86477e+01 8.43858e+01 -9.16313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48245e+04 -1.52574e+04 -1.26350e+05 3.11714e+04 -9.51789e+04 Temperature Pressure (bar) Constr. rmsd 2.98170e+02 1.75215e+01 1.98253e-04 DD step 13918999 load imb.: force 20.2% Step Time Lambda 13919000 278380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05126e+03 1.21291e+04 4.49620e+01 8.68523e+01 -9.12209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46069e+04 -1.52276e+04 -1.25743e+05 3.14254e+04 -9.43178e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 -8.67913e+00 1.83534e-04 DD step 13919499 load imb.: force 16.1% Step Time Lambda 13919500 278390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99696e+03 1.21889e+04 4.79075e+01 5.89590e+01 -9.13905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41857e+04 -1.50892e+04 -1.25373e+05 3.11830e+04 -9.41895e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 6.05050e+01 1.94881e-04 DD step 13919999 load imb.: force 16.9% Step Time Lambda 13920000 278400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16709e+03 1.23411e+04 2.80766e+01 4.68286e+01 -9.14502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49762e+04 -1.52697e+04 -1.26113e+05 3.15334e+04 -9.45796e+04 Temperature Pressure (bar) Constr. rmsd 3.01632e+02 3.20656e+01 1.96841e-04 DD step 13920499 load imb.: force 16.8% Step Time Lambda 13920500 278410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01100e+03 1.22333e+04 2.93082e+01 4.14147e+01 -9.15595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43564e+04 -1.52210e+04 -1.25822e+05 3.11983e+04 -9.46236e+04 Temperature Pressure (bar) Constr. rmsd 2.98427e+02 -2.76313e+01 1.98174e-04 DD step 13920999 load imb.: force 20.4% Step Time Lambda 13921000 278420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13183e+03 1.23624e+04 3.15964e+01 7.60094e+01 -9.04349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53232e+04 -1.53706e+04 -1.25527e+05 3.17735e+04 -9.37534e+04 Temperature Pressure (bar) Constr. rmsd 3.03929e+02 -1.46690e+01 2.05788e-04 DD step 13921499 load imb.: force 17.1% Step Time Lambda 13921500 278430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11998e+03 1.19842e+04 3.85874e+01 7.74447e+01 -9.08952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45482e+04 -1.52291e+04 -1.25452e+05 3.12972e+04 -9.41550e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 -8.67318e+00 1.93746e-04 DD step 13921999 load imb.: force 21.5% Step Time Lambda 13922000 278440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17112e+03 1.20647e+04 4.33563e+01 6.80113e+01 -9.12320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38767e+04 -1.51656e+04 -1.24927e+05 3.11987e+04 -9.37284e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 -6.73604e+01 1.84010e-04 DD step 13922499 load imb.: force 18.8% Step Time Lambda 13922500 278450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08247e+03 1.21960e+04 2.65928e+01 6.70601e+01 -9.11319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39707e+04 -1.51687e+04 -1.24899e+05 3.12342e+04 -9.36651e+04 Temperature Pressure (bar) Constr. rmsd 2.98770e+02 -7.57925e+00 2.07593e-04 DD step 13922999 load imb.: force 18.7% Step Time Lambda 13923000 278460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96951e+03 1.23365e+04 3.38543e+01 5.69314e+01 -9.05521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46504e+04 -1.52512e+04 -1.25057e+05 3.18229e+04 -9.32340e+04 Temperature Pressure (bar) Constr. rmsd 3.04402e+02 3.16059e+01 1.96050e-04 DD step 13923499 load imb.: force 18.4% Step Time Lambda 13923500 278470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30776e+03 1.23276e+04 4.30199e+01 6.43161e+01 -9.15343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49228e+04 -1.53000e+04 -1.26014e+05 3.09683e+04 -9.50461e+04 Temperature Pressure (bar) Constr. rmsd 2.96227e+02 -3.91135e+01 2.04747e-04 DD step 13923999 load imb.: force 19.1% Step Time Lambda 13924000 278480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06434e+03 1.23477e+04 5.19652e+01 7.14256e+01 -9.10745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47343e+04 -1.54007e+04 -1.25674e+05 3.11130e+04 -9.45611e+04 Temperature Pressure (bar) Constr. rmsd 2.97611e+02 -9.47770e+01 1.96524e-04 DD step 13924499 load imb.: force 16.0% Step Time Lambda 13924500 278490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89380e+03 1.21259e+04 5.24411e+01 7.04928e+01 -9.13998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46041e+04 -1.51593e+04 -1.26021e+05 3.13952e+04 -9.46253e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 -7.07680e+01 1.95407e-04 DD step 13924999 load imb.: force 19.5% Step Time Lambda 13925000 278500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05529e+03 1.22125e+04 3.74923e+01 8.09684e+01 -9.16186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43563e+04 -1.52227e+04 -1.25811e+05 3.11442e+04 -9.46672e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 -1.09884e+01 1.97208e-04 DD step 13925499 load imb.: force 17.4% Step Time Lambda 13925500 278510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16349e+03 1.24351e+04 3.76971e+01 8.16077e+01 -9.09725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55009e+04 -1.53800e+04 -1.26135e+05 3.13177e+04 -9.48178e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 6.71611e+01 1.86779e-04 DD step 13925999 load imb.: force 20.5% Step Time Lambda 13926000 278520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97154e+03 1.24086e+04 3.09038e+01 6.07453e+01 -9.09979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51190e+04 -1.53251e+04 -1.25970e+05 3.14345e+04 -9.45357e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 8.43018e-01 1.96523e-04 DD step 13926499 load imb.: force 17.8% Step Time Lambda 13926500 278530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95641e+03 1.23021e+04 3.92071e+01 4.67736e+01 -9.06017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52899e+04 -1.53343e+04 -1.25881e+05 3.11116e+04 -9.47698e+04 Temperature Pressure (bar) Constr. rmsd 2.97598e+02 5.86809e+01 1.84489e-04 DD step 13926999 load imb.: force 19.3% Step Time Lambda 13927000 278540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94424e+03 1.22078e+04 2.68621e+01 6.08960e+01 -9.10850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48830e+04 -1.52384e+04 -1.25967e+05 3.15476e+04 -9.44191e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 -5.87373e+01 1.89736e-04 DD step 13927499 load imb.: force 18.5% Step Time Lambda 13927500 278550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08399e+03 1.22920e+04 3.11648e+01 6.21955e+01 -9.10689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46662e+04 -1.53650e+04 -1.25631e+05 3.15846e+04 -9.40461e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 -6.29531e+01 1.93910e-04 DD step 13927999 load imb.: force 20.0% Step Time Lambda 13928000 278560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13852e+03 1.24617e+04 2.05421e+01 7.77488e+01 -9.14081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47250e+04 -1.54287e+04 -1.25863e+05 3.13971e+04 -9.44660e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 4.65988e+00 2.01748e-04 DD step 13928499 load imb.: force 17.7% Step Time Lambda 13928500 278570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05529e+03 1.23095e+04 3.35699e+01 7.40002e+01 -9.06564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48857e+04 -1.52296e+04 -1.25299e+05 3.13474e+04 -9.39520e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 3.56961e+01 1.85354e-04 DD step 13928999 load imb.: force 19.8% Step Time Lambda 13929000 278580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12863e+03 1.22768e+04 5.21594e+01 4.86845e+01 -9.11223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43811e+04 -1.53154e+04 -1.25312e+05 3.19118e+04 -9.34006e+04 Temperature Pressure (bar) Constr. rmsd 3.05252e+02 -4.55807e+01 1.89011e-04 DD step 13929499 load imb.: force 18.4% Step Time Lambda 13929500 278590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15555e+03 1.22598e+04 2.91346e+01 5.91826e+01 -9.17749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45788e+04 -1.52576e+04 -1.26108e+05 3.13471e+04 -9.47605e+04 Temperature Pressure (bar) Constr. rmsd 2.99850e+02 -2.39296e+01 1.91890e-04 DD step 13929999 load imb.: force 19.3% Step Time Lambda 13930000 278600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13173e+03 1.22516e+04 3.63005e+01 4.55227e+01 -9.18413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52996e+04 -1.54027e+04 -1.27078e+05 3.18998e+04 -9.51787e+04 Temperature Pressure (bar) Constr. rmsd 3.05137e+02 6.08299e+01 1.99402e-04 DD step 13930499 load imb.: force 17.5% Step Time Lambda 13930500 278610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91787e+03 1.21316e+04 4.04940e+01 4.93404e+01 -9.08872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47634e+04 -1.52081e+04 -1.25719e+05 3.13534e+04 -9.43659e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 -1.83608e+00 2.01474e-04 DD step 13930999 load imb.: force 20.0% Step Time Lambda 13931000 278620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09611e+03 1.22019e+04 4.48017e+01 8.75289e+01 -9.10065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44853e+04 -1.51762e+04 -1.25238e+05 3.19150e+04 -9.33228e+04 Temperature Pressure (bar) Constr. rmsd 3.05282e+02 -2.63397e+01 2.04834e-04 DD step 13931499 load imb.: force 19.7% Step Time Lambda 13931500 278630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22954e+03 1.22428e+04 2.16130e+01 4.58257e+01 -9.07565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44455e+04 -1.52036e+04 -1.24866e+05 3.10980e+04 -9.37678e+04 Temperature Pressure (bar) Constr. rmsd 2.97468e+02 5.32616e+01 1.89637e-04 DD step 13931999 load imb.: force 20.9% Step Time Lambda 13932000 278640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10764e+03 1.21050e+04 3.64317e+01 6.10795e+01 -9.09729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46902e+04 -1.52783e+04 -1.25631e+05 3.17723e+04 -9.38590e+04 Temperature Pressure (bar) Constr. rmsd 3.03917e+02 8.66213e+00 2.06634e-04 DD step 13932499 load imb.: force 21.8% Step Time Lambda 13932500 278650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98764e+03 1.21706e+04 2.60427e+01 7.25571e+01 -9.12448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48604e+04 -1.51979e+04 -1.26046e+05 3.13683e+04 -9.46779e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 1.10309e+02 1.97368e-04 DD step 13932999 load imb.: force 19.8% Step Time Lambda 13933000 278660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25363e+03 1.23284e+04 4.06986e+01 6.52055e+01 -9.07463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53616e+04 -1.54985e+04 -1.25918e+05 3.15238e+04 -9.43946e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 8.28161e+01 2.07679e-04 DD step 13933499 load imb.: force 18.5% Step Time Lambda 13933500 278670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99236e+03 1.21040e+04 3.64083e+01 7.48664e+01 -9.10348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47024e+04 -1.51192e+04 -1.25649e+05 3.14571e+04 -9.41916e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 -1.58921e+01 1.95821e-04 DD step 13933999 load imb.: force 18.3% Step Time Lambda 13934000 278680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24538e+03 1.22388e+04 3.50286e+01 6.17824e+01 -9.12455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53842e+04 -1.53044e+04 -1.26353e+05 3.11675e+04 -9.51857e+04 Temperature Pressure (bar) Constr. rmsd 2.98132e+02 -2.89752e+01 1.92129e-04 DD step 13934499 load imb.: force 21.2% Step Time Lambda 13934500 278690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93794e+03 1.21066e+04 4.06381e+01 5.21957e+01 -9.14456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47034e+04 -1.51647e+04 -1.26176e+05 3.13830e+04 -9.47933e+04 Temperature Pressure (bar) Constr. rmsd 3.00194e+02 -4.58347e+01 1.94245e-04 DD step 13934999 load imb.: force 19.2% Step Time Lambda 13935000 278700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09243e+03 1.20883e+04 3.51104e+01 7.41292e+01 -9.09349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46728e+04 -1.52305e+04 -1.25548e+05 3.12397e+04 -9.43086e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 5.68323e+01 1.99628e-04 DD step 13935499 load imb.: force 18.9% Step Time Lambda 13935500 278710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00862e+03 1.22298e+04 4.55896e+01 7.36256e+01 -9.10551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48375e+04 -1.52422e+04 -1.25777e+05 3.11727e+04 -9.46045e+04 Temperature Pressure (bar) Constr. rmsd 2.98182e+02 -5.28426e+01 1.92282e-04 DD step 13935999 load imb.: force 16.9% Step Time Lambda 13936000 278720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10099e+03 1.22065e+04 3.25093e+01 5.69658e+01 -9.10030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51758e+04 -1.52473e+04 -1.26029e+05 3.19695e+04 -9.40595e+04 Temperature Pressure (bar) Constr. rmsd 3.05804e+02 3.87796e+01 2.01161e-04 DD step 13936499 load imb.: force 20.0% Step Time Lambda 13936500 278730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97946e+03 1.20892e+04 4.09490e+01 6.89403e+01 -9.12608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45886e+04 -1.52539e+04 -1.25925e+05 3.12958e+04 -9.46290e+04 Temperature Pressure (bar) Constr. rmsd 2.99360e+02 6.96391e+01 1.97077e-04 DD step 13936999 load imb.: force 18.8% Step Time Lambda 13937000 278740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18323e+03 1.21025e+04 4.31010e+01 4.78272e+01 -9.11080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39763e+04 -1.51701e+04 -1.24878e+05 3.13988e+04 -9.34790e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 -1.07171e+02 1.92808e-04 DD step 13937499 load imb.: force 19.3% Step Time Lambda 13937500 278750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14421e+03 1.20783e+04 2.86876e+01 5.84704e+01 -9.10006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45191e+04 -1.51275e+04 -1.25338e+05 3.16004e+04 -9.37371e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 -1.50015e+01 1.97714e-04 DD step 13937999 load imb.: force 21.8% Step Time Lambda 13938000 278760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06600e+03 1.23201e+04 3.05457e+01 8.01030e+01 -9.13227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45411e+04 -1.52337e+04 -1.25601e+05 3.11929e+04 -9.44079e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 8.96424e-01 2.01697e-04 DD step 13938499 load imb.: force 17.2% Step Time Lambda 13938500 278770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05291e+03 1.20965e+04 3.66465e+01 7.87088e+01 -9.10135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47366e+04 -1.51469e+04 -1.25632e+05 3.14906e+04 -9.41416e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 5.49389e+01 1.93501e-04 DD step 13938999 load imb.: force 18.7% Step Time Lambda 13939000 278780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27710e+03 1.24105e+04 5.06708e+01 8.01319e+01 -9.13482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55932e+04 -1.54708e+04 -1.26594e+05 3.17249e+04 -9.48689e+04 Temperature Pressure (bar) Constr. rmsd 3.03464e+02 3.19980e+01 1.91206e-04 DD step 13939499 load imb.: force 21.0% Step Time Lambda 13939500 278790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99049e+03 1.22012e+04 3.18560e+01 5.64140e+01 -9.12904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51488e+04 -1.53634e+04 -1.26523e+05 3.04386e+04 -9.60841e+04 Temperature Pressure (bar) Constr. rmsd 2.91160e+02 1.00716e+02 2.01377e-04 DD step 13939999 load imb.: force 22.1% Step Time Lambda 13940000 278800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91632e+03 1.20678e+04 3.15503e+01 4.82837e+01 -9.12880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44145e+04 -1.52427e+04 -1.25881e+05 3.11558e+04 -9.47255e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 -5.34776e+01 2.02604e-04 DD step 13940499 load imb.: force 18.5% Step Time Lambda 13940500 278810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91156e+03 1.22346e+04 3.12050e+01 5.49314e+01 -9.14088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48714e+04 -1.52234e+04 -1.26271e+05 3.18342e+04 -9.44372e+04 Temperature Pressure (bar) Constr. rmsd 3.04509e+02 -2.58990e+01 2.11272e-04 DD step 13940999 load imb.: force 19.1% Step Time Lambda 13941000 278820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11602e+03 1.22549e+04 2.85164e+01 5.16705e+01 -9.08693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49440e+04 -1.52790e+04 -1.25641e+05 3.17187e+04 -9.39225e+04 Temperature Pressure (bar) Constr. rmsd 3.03405e+02 2.11803e+01 1.96255e-04 DD step 13941499 load imb.: force 22.7% Step Time Lambda 13941500 278830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84204e+03 1.20695e+04 5.66494e+01 7.21656e+01 -9.09380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47798e+04 -1.51691e+04 -1.25847e+05 3.12539e+04 -9.45927e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 5.88495e+01 1.83009e-04 DD step 13941999 load imb.: force 20.4% Step Time Lambda 13942000 278840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02011e+03 1.22857e+04 3.09395e+01 5.31072e+01 -9.03751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49154e+04 -1.51678e+04 -1.25068e+05 3.12799e+04 -9.37886e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 -7.65817e+01 1.89370e-04 DD step 13942499 load imb.: force 19.8% Step Time Lambda 13942500 278850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99224e+03 1.22834e+04 3.00643e+01 6.22017e+01 -9.14529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53070e+04 -1.53758e+04 -1.26768e+05 3.18575e+04 -9.49103e+04 Temperature Pressure (bar) Constr. rmsd 3.04732e+02 -5.88623e+01 1.99920e-04 DD step 13942999 load imb.: force 21.3% Step Time Lambda 13943000 278860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16712e+03 1.24294e+04 2.75724e+01 7.65794e+01 -9.15719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50781e+04 -1.52399e+04 -1.26189e+05 3.13879e+04 -9.48014e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 -4.97692e+01 1.93668e-04 DD step 13943499 load imb.: force 20.0% Step Time Lambda 13943500 278870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09577e+03 1.22203e+04 2.99350e+01 5.79759e+01 -9.04273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52560e+04 -1.52250e+04 -1.25504e+05 3.16243e+04 -9.38800e+04 Temperature Pressure (bar) Constr. rmsd 3.02502e+02 8.55527e+01 1.94397e-04 DD step 13943999 load imb.: force 18.1% Step Time Lambda 13944000 278880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16460e+03 1.23994e+04 1.94706e+01 5.31001e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51555e+04 -1.53430e+04 -1.26156e+05 3.15987e+04 -9.45575e+04 Temperature Pressure (bar) Constr. rmsd 3.02257e+02 6.00915e+01 1.96792e-04 DD step 13944499 load imb.: force 23.5% Step Time Lambda 13944500 278890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04398e+03 1.22291e+04 3.96691e+01 4.85022e+01 -9.08204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49945e+04 -1.51694e+04 -1.25623e+05 3.13392e+04 -9.42838e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 8.50953e+00 2.07428e-04 DD step 13944999 load imb.: force 21.4% Step Time Lambda 13945000 278900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00102e+03 1.21750e+04 4.53098e+01 6.03439e+01 -9.15519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50175e+04 -1.52302e+04 -1.26518e+05 3.15522e+04 -9.49657e+04 Temperature Pressure (bar) Constr. rmsd 3.01812e+02 1.66000e+02 2.16654e-04 DD step 13945499 load imb.: force 19.1% Step Time Lambda 13945500 278910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04469e+03 1.23944e+04 2.91151e+01 6.10816e+01 -9.11124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48394e+04 -1.53128e+04 -1.25735e+05 3.15287e+04 -9.42066e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 7.67349e+01 2.00947e-04 DD step 13945999 load imb.: force 23.2% Step Time Lambda 13946000 278920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81505e+03 1.22625e+04 3.93312e+01 4.56945e+01 -9.20101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50023e+04 -1.53708e+04 -1.27221e+05 3.12498e+04 -9.59709e+04 Temperature Pressure (bar) Constr. rmsd 2.98919e+02 3.32210e+01 1.93859e-04 DD step 13946499 load imb.: force 19.2% Step Time Lambda 13946500 278930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15431e+03 1.20195e+04 3.32706e+01 6.77334e+01 -9.10401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42498e+04 -1.52639e+04 -1.25279e+05 3.13054e+04 -9.39736e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 9.13719e+00 1.88448e-04 DD step 13946999 load imb.: force 19.3% Step Time Lambda 13947000 278940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05078e+03 1.22718e+04 2.63840e+01 7.45554e+01 -9.05110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53552e+04 -1.53838e+04 -1.25826e+05 3.08043e+04 -9.50221e+04 Temperature Pressure (bar) Constr. rmsd 2.94659e+02 4.58231e+00 1.80295e-04 DD step 13947499 load imb.: force 18.0% Step Time Lambda 13947500 278950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03440e+03 1.20997e+04 5.59570e+01 5.72290e+01 -9.14364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41990e+04 -1.51388e+04 -1.25527e+05 3.14151e+04 -9.41118e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 -6.51474e+01 1.93045e-04 DD step 13947999 load imb.: force 20.1% Step Time Lambda 13948000 278960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99750e+03 1.23925e+04 3.23093e+01 5.24156e+01 -9.09187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51302e+04 -1.51447e+04 -1.25719e+05 3.15165e+04 -9.42023e+04 Temperature Pressure (bar) Constr. rmsd 3.01471e+02 1.23068e+01 1.97946e-04 DD step 13948499 load imb.: force 18.5% Step Time Lambda 13948500 278970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99047e+03 1.22422e+04 3.81405e+01 5.91220e+01 -9.10113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48130e+04 -1.52594e+04 -1.25754e+05 3.16327e+04 -9.41211e+04 Temperature Pressure (bar) Constr. rmsd 3.02582e+02 6.12895e+01 1.96415e-04 DD step 13948999 load imb.: force 18.8% Step Time Lambda 13949000 278980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04182e+03 1.20640e+04 3.20314e+01 7.11875e+01 -9.19629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42507e+04 -1.52255e+04 -1.26230e+05 3.13156e+04 -9.49145e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 1.04178e+01 1.96294e-04 DD step 13949499 load imb.: force 23.4% Step Time Lambda 13949500 278990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97645e+03 1.22939e+04 2.35520e+01 7.34972e+01 -9.12797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45550e+04 -1.50869e+04 -1.25554e+05 3.16946e+04 -9.38595e+04 Temperature Pressure (bar) Constr. rmsd 3.03175e+02 -6.36426e+01 2.01648e-04 DD step 13949999 load imb.: force 22.4% Step Time Lambda 13950000 279000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15201e+03 1.22297e+04 2.72085e+01 6.95312e+01 -9.14465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49108e+04 -1.52873e+04 -1.26166e+05 3.16915e+04 -9.44747e+04 Temperature Pressure (bar) Constr. rmsd 3.03145e+02 3.01484e+01 1.97644e-04 DD step 13950499 load imb.: force 21.0% Step Time Lambda 13950500 279010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14813e+03 1.22975e+04 3.75478e+01 6.86485e+01 -9.12245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51743e+04 -1.53806e+04 -1.26228e+05 3.09213e+04 -9.53064e+04 Temperature Pressure (bar) Constr. rmsd 2.95777e+02 5.84574e+01 1.83029e-04 DD step 13950999 load imb.: force 18.3% Step Time Lambda 13951000 279020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92681e+03 1.20015e+04 2.13949e+01 6.26206e+01 -9.13327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49800e+04 -1.51979e+04 -1.26498e+05 3.16415e+04 -9.48568e+04 Temperature Pressure (bar) Constr. rmsd 3.02666e+02 5.76572e+01 1.94449e-04 DD step 13951499 load imb.: force 19.6% Step Time Lambda 13951500 279030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06171e+03 1.20385e+04 2.98472e+01 4.97460e+01 -9.09990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44826e+04 -1.51856e+04 -1.25487e+05 3.13133e+04 -9.41741e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 4.39166e+00 1.94386e-04 DD step 13951999 load imb.: force 18.3% Step Time Lambda 13952000 279040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02139e+03 1.21707e+04 2.47339e+01 5.25460e+01 -9.13698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48836e+04 -1.52622e+04 -1.26246e+05 3.15840e+04 -9.46622e+04 Temperature Pressure (bar) Constr. rmsd 3.02116e+02 -2.99857e+01 1.96457e-04 DD step 13952499 load imb.: force 19.1% Step Time Lambda 13952500 279050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10269e+03 1.21535e+04 3.43484e+01 5.63973e+01 -9.08381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45351e+04 -1.53635e+04 -1.25390e+05 3.15772e+04 -9.38126e+04 Temperature Pressure (bar) Constr. rmsd 3.02051e+02 -1.46761e+01 2.04857e-04 DD step 13952999 load imb.: force 19.7% Step Time Lambda 13953000 279060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04211e+03 1.22751e+04 2.96621e+01 5.57543e+01 -9.09985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52664e+04 -1.51426e+04 -1.26005e+05 3.14801e+04 -9.45248e+04 Temperature Pressure (bar) Constr. rmsd 3.01123e+02 -1.54015e+01 2.02844e-04 DD step 13953499 load imb.: force 19.3% Step Time Lambda 13953500 279070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13345e+03 1.21490e+04 4.19443e+01 5.91982e+01 -9.10636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46915e+04 -1.51369e+04 -1.25509e+05 3.09360e+04 -9.45726e+04 Temperature Pressure (bar) Constr. rmsd 2.95918e+02 -7.97175e+00 1.89391e-04 DD step 13953999 load imb.: force 18.9% Step Time Lambda 13954000 279080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96690e+03 1.22892e+04 4.71361e+01 7.02259e+01 -9.13678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52068e+04 -1.53124e+04 -1.26514e+05 3.07804e+04 -9.57332e+04 Temperature Pressure (bar) Constr. rmsd 2.94429e+02 4.15338e+01 2.04332e-04 DD step 13954499 load imb.: force 16.2% Step Time Lambda 13954500 279090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96971e+03 1.22041e+04 2.15183e+01 5.60990e+01 -9.15536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43234e+04 -1.51177e+04 -1.25743e+05 3.16196e+04 -9.41237e+04 Temperature Pressure (bar) Constr. rmsd 3.02457e+02 5.45917e+01 1.93680e-04 DD step 13954999 load imb.: force 20.4% Step Time Lambda 13955000 279100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11952e+03 1.22100e+04 3.26805e+01 6.23874e+01 -9.09922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43576e+04 -1.52219e+04 -1.25147e+05 3.08869e+04 -9.42602e+04 Temperature Pressure (bar) Constr. rmsd 2.95448e+02 4.66710e+00 1.86564e-04 DD step 13955499 load imb.: force 19.9% Step Time Lambda 13955500 279110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03998e+03 1.22664e+04 3.14613e+01 7.07960e+01 -9.08143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46006e+04 -1.51370e+04 -1.25143e+05 3.12945e+04 -9.38488e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 -2.15921e+01 2.01820e-04 DD step 13955999 load imb.: force 18.3% Step Time Lambda 13956000 279120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93283e+03 1.22273e+04 2.33080e+01 8.62040e+01 -9.08072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48524e+04 -1.53045e+04 -1.25694e+05 3.13660e+04 -9.43284e+04 Temperature Pressure (bar) Constr. rmsd 3.00031e+02 -4.69849e+01 1.99030e-04 DD step 13956499 load imb.: force 17.6% Step Time Lambda 13956500 279130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95089e+03 1.23494e+04 2.04226e+01 7.18884e+01 -9.14453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44485e+04 -1.52904e+04 -1.25792e+05 3.13789e+04 -9.44128e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 -6.62114e+01 1.91182e-04 DD step 13956999 load imb.: force 18.5% Step Time Lambda 13957000 279140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94804e+03 1.22683e+04 3.21459e+01 6.17550e+01 -9.08352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48407e+04 -1.51869e+04 -1.25553e+05 3.10966e+04 -9.44560e+04 Temperature Pressure (bar) Constr. rmsd 2.97454e+02 2.05626e+01 2.03603e-04 DD step 13957499 load imb.: force 16.2% Step Time Lambda 13957500 279150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98064e+03 1.21813e+04 3.15010e+01 6.73064e+01 -9.11455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44304e+04 -1.51799e+04 -1.25495e+05 3.15680e+04 -9.39270e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 -3.85706e+01 1.98843e-04 DD step 13957999 load imb.: force 20.2% Step Time Lambda 13958000 279160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14179e+03 1.21871e+04 3.88291e+01 5.73258e+01 -9.09165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46577e+04 -1.52240e+04 -1.25373e+05 3.17548e+04 -9.36183e+04 Temperature Pressure (bar) Constr. rmsd 3.03751e+02 -4.59419e+01 1.93094e-04 DD step 13958499 load imb.: force 19.3% Step Time Lambda 13958500 279170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12524e+03 1.20749e+04 2.71629e+01 6.43163e+01 -9.12091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56221e+04 -1.52614e+04 -1.26801e+05 3.17924e+04 -9.50085e+04 Temperature Pressure (bar) Constr. rmsd 3.04110e+02 4.26620e+01 2.07352e-04 DD step 13958999 load imb.: force 19.7% Step Time Lambda 13959000 279180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12754e+03 1.21964e+04 2.19897e+01 7.16485e+01 -9.11792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52385e+04 -1.52516e+04 -1.26252e+05 3.10644e+04 -9.51874e+04 Temperature Pressure (bar) Constr. rmsd 2.97146e+02 1.06856e+01 1.85126e-04 DD step 13959499 load imb.: force 19.5% Step Time Lambda 13959500 279190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11444e+03 1.22312e+04 2.45445e+01 4.59886e+01 -9.10196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45166e+04 -1.53078e+04 -1.25428e+05 3.16819e+04 -9.37458e+04 Temperature Pressure (bar) Constr. rmsd 3.03053e+02 7.08887e+00 2.15325e-04 DD step 13959999 load imb.: force 19.2% Step Time Lambda 13960000 279200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16688e+03 1.23251e+04 2.12350e+01 6.18471e+01 -9.06994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49576e+04 -1.53921e+04 -1.25474e+05 3.14537e+04 -9.40204e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 -5.51642e+01 1.99764e-04 DD step 13960499 load imb.: force 20.8% Step Time Lambda 13960500 279210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23047e+03 1.23114e+04 2.81850e+01 6.69486e+01 -9.12006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50251e+04 -1.52910e+04 -1.25880e+05 3.12469e+04 -9.46328e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 8.71672e+01 1.99091e-04 DD step 13960999 load imb.: force 18.9% Step Time Lambda 13961000 279220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25665e+03 1.23443e+04 3.01519e+01 5.74189e+01 -9.13554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46533e+04 -1.53664e+04 -1.25687e+05 3.10184e+04 -9.46682e+04 Temperature Pressure (bar) Constr. rmsd 2.96706e+02 -8.68229e+01 2.00709e-04 DD step 13961499 load imb.: force 20.8% Step Time Lambda 13961500 279230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16473e+03 1.23339e+04 3.71644e+01 6.01401e+01 -9.12301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48271e+04 -1.53487e+04 -1.25810e+05 3.12210e+04 -9.45889e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 4.98516e+01 1.94698e-04 DD step 13961999 load imb.: force 18.5% Step Time Lambda 13962000 279240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85434e+03 1.21956e+04 2.40780e+01 9.64331e+01 -9.13501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43565e+04 -1.51160e+04 -1.25652e+05 3.16062e+04 -9.40460e+04 Temperature Pressure (bar) Constr. rmsd 3.02328e+02 7.92232e+00 2.00763e-04 DD step 13962499 load imb.: force 19.8% Step Time Lambda 13962500 279250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02514e+03 1.22308e+04 2.33384e+01 5.32324e+01 -9.12382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47948e+04 -1.53726e+04 -1.26073e+05 3.10240e+04 -9.50492e+04 Temperature Pressure (bar) Constr. rmsd 2.96760e+02 -1.53414e+01 1.82052e-04 DD step 13962999 load imb.: force 18.8% Step Time Lambda 13963000 279260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09020e+03 1.22523e+04 2.90968e+01 5.41282e+01 -9.07893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51320e+04 -1.52621e+04 -1.25758e+05 3.14377e+04 -9.43199e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 4.16639e+01 1.81746e-04 DD step 13963499 load imb.: force 19.8% Step Time Lambda 13963500 279270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04612e+03 1.22668e+04 2.31931e+01 5.21581e+01 -9.14166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45708e+04 -1.52983e+04 -1.25897e+05 3.13749e+04 -9.45226e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 -8.97040e+01 1.99028e-04 DD step 13963999 load imb.: force 19.0% Step Time Lambda 13964000 279280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01013e+03 1.20966e+04 3.98757e+01 6.63538e+01 -9.12609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42138e+04 -1.51592e+04 -1.25421e+05 3.15601e+04 -9.38608e+04 Temperature Pressure (bar) Constr. rmsd 3.01888e+02 -9.01608e+01 1.94328e-04 DD step 13964499 load imb.: force 19.5% Step Time Lambda 13964500 279290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14033e+03 1.22003e+04 3.07158e+01 6.40010e+01 -9.12835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54426e+04 -1.53482e+04 -1.26639e+05 3.14682e+04 -9.51709e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 7.86637e+01 1.98138e-04 DD step 13964999 load imb.: force 18.1% Step Time Lambda 13965000 279300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00182e+03 1.21686e+04 4.46193e+01 6.31926e+01 -9.11318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39141e+04 -1.52139e+04 -1.24982e+05 3.15878e+04 -9.33937e+04 Temperature Pressure (bar) Constr. rmsd 3.02152e+02 1.44381e+01 1.99962e-04 DD step 13965499 load imb.: force 18.3% Step Time Lambda 13965500 279310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13046e+03 1.19975e+04 2.69119e+01 6.11736e+01 -9.14137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41439e+04 -1.52288e+04 -1.25570e+05 3.16095e+04 -9.39608e+04 Temperature Pressure (bar) Constr. rmsd 3.02360e+02 1.63980e+01 1.96426e-04 DD step 13965999 load imb.: force 19.5% Step Time Lambda 13966000 279320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91790e+03 1.24138e+04 4.36192e+01 5.03809e+01 -9.14599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46342e+04 -1.52066e+04 -1.25875e+05 3.11223e+04 -9.47527e+04 Temperature Pressure (bar) Constr. rmsd 2.97700e+02 -1.72920e+01 1.94992e-04 DD step 13966499 load imb.: force 17.3% Step Time Lambda 13966500 279330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05741e+03 1.23860e+04 4.34901e+01 6.57293e+01 -9.16226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49584e+04 -1.54451e+04 -1.26473e+05 3.16749e+04 -9.47985e+04 Temperature Pressure (bar) Constr. rmsd 3.02986e+02 5.16217e+01 1.93860e-04 DD step 13966999 load imb.: force 20.8% Step Time Lambda 13967000 279340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83424e+03 1.23225e+04 2.49883e+01 5.66276e+01 -9.11713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48291e+04 -1.52358e+04 -1.25998e+05 3.11774e+04 -9.48205e+04 Temperature Pressure (bar) Constr. rmsd 2.98227e+02 -1.00751e+01 2.01136e-04 DD step 13967499 load imb.: force 18.0% Step Time Lambda 13967500 279350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96120e+03 1.21022e+04 3.66894e+01 6.16504e+01 -9.13631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46992e+04 -1.50457e+04 -1.25946e+05 3.19418e+04 -9.40045e+04 Temperature Pressure (bar) Constr. rmsd 3.05538e+02 9.09717e+01 2.02088e-04 DD step 13967999 load imb.: force 18.5% Step Time Lambda 13968000 279360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11430e+03 1.23649e+04 1.63755e+01 6.09428e+01 -9.08554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50291e+04 -1.53444e+04 -1.25672e+05 3.14011e+04 -9.42714e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 9.10929e-01 1.88426e-04 DD step 13968499 load imb.: force 22.1% Step Time Lambda 13968500 279370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04974e+03 1.24319e+04 2.27430e+01 6.78582e+01 -9.16590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43289e+04 -1.53249e+04 -1.25741e+05 3.17841e+04 -9.39565e+04 Temperature Pressure (bar) Constr. rmsd 3.04030e+02 -1.03349e+01 1.92852e-04 DD step 13968999 load imb.: force 20.9% Step Time Lambda 13969000 279380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03351e+03 1.24144e+04 2.83886e+01 5.79367e+01 -9.15015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51016e+04 -1.53182e+04 -1.26387e+05 3.13909e+04 -9.49961e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 -3.13167e+01 1.96221e-04 DD step 13969499 load imb.: force 19.4% Step Time Lambda 13969500 279390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07713e+03 1.24611e+04 2.55483e+01 5.05807e+01 -9.12346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54073e+04 -1.53611e+04 -1.26389e+05 3.11733e+04 -9.52153e+04 Temperature Pressure (bar) Constr. rmsd 2.98188e+02 5.38786e+01 1.91281e-04 DD step 13969999 load imb.: force 19.2% Step Time Lambda 13970000 279400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93953e+03 1.22894e+04 2.99559e+01 8.78176e+01 -9.09989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47899e+04 -1.51767e+04 -1.25619e+05 3.17373e+04 -9.38815e+04 Temperature Pressure (bar) Constr. rmsd 3.03582e+02 9.20891e+01 1.95775e-04 DD step 13970499 load imb.: force 20.4% Step Time Lambda 13970500 279410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02666e+03 1.21284e+04 4.21744e+01 8.32412e+01 -9.10599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45285e+04 -1.52106e+04 -1.25519e+05 3.17266e+04 -9.37920e+04 Temperature Pressure (bar) Constr. rmsd 3.03480e+02 1.19264e+01 1.96693e-04 Writing checkpoint, step 13970865 at Thu Nov 27 23:17:35 2014 DD step 13970999 load imb.: force 22.4% Step Time Lambda 13971000 279420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19580e+03 1.21452e+04 1.64230e+01 7.11970e+01 -9.07325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45773e+04 -1.51143e+04 -1.24995e+05 3.14649e+04 -9.35306e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 7.13348e+00 1.98176e-04 DD step 13971499 load imb.: force 18.2% Step Time Lambda 13971500 279430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02232e+03 1.24593e+04 1.74823e+01 5.81068e+01 -9.16214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48273e+04 -1.52449e+04 -1.26136e+05 3.16051e+04 -9.45312e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 8.56113e+01 1.90782e-04 DD step 13971999 load imb.: force 22.2% Step Time Lambda 13972000 279440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92463e+03 1.21127e+04 3.23905e+01 4.74764e+01 -9.12036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42054e+04 -1.51667e+04 -1.25458e+05 3.13327e+04 -9.41257e+04 Temperature Pressure (bar) Constr. rmsd 2.99713e+02 -6.43706e+00 1.92888e-04 DD step 13972499 load imb.: force 17.5% Step Time Lambda 13972500 279450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00982e+03 1.23135e+04 1.44803e+01 8.33916e+01 -9.17540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46656e+04 -1.51532e+04 -1.26152e+05 3.12254e+04 -9.49261e+04 Temperature Pressure (bar) Constr. rmsd 2.98687e+02 3.10361e+01 2.00109e-04 DD step 13972999 load imb.: force 17.3% Step Time Lambda 13973000 279460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93110e+03 1.21718e+04 1.95512e+01 6.47480e+01 -9.11019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45779e+04 -1.52283e+04 -1.25721e+05 3.13835e+04 -9.43374e+04 Temperature Pressure (bar) Constr. rmsd 3.00199e+02 -4.17159e+01 1.99414e-04 DD step 13973499 load imb.: force 18.3% Step Time Lambda 13973500 279470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16076e+03 1.22022e+04 2.40370e+01 7.64330e+01 -9.15611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50231e+04 -1.52822e+04 -1.26403e+05 3.12041e+04 -9.51990e+04 Temperature Pressure (bar) Constr. rmsd 2.98482e+02 1.43157e+01 1.84980e-04 DD step 13973999 load imb.: force 19.5% Step Time Lambda 13974000 279480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21913e+03 1.22690e+04 2.93072e+01 6.91217e+01 -9.12276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47031e+04 -1.53197e+04 -1.25664e+05 3.10579e+04 -9.46059e+04 Temperature Pressure (bar) Constr. rmsd 2.97084e+02 -4.33845e+01 1.83523e-04 DD step 13974499 load imb.: force 18.8% Step Time Lambda 13974500 279490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26052e+03 1.21489e+04 4.05632e+01 6.27768e+01 -9.10437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48326e+04 -1.53392e+04 -1.25703e+05 3.14994e+04 -9.42034e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 3.66055e+01 2.03757e-04 DD step 13974999 load imb.: force 20.9% Step Time Lambda 13975000 279500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23570e+03 1.21406e+04 3.67570e+01 6.48646e+01 -9.10449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45268e+04 -1.51153e+04 -1.25209e+05 3.14149e+04 -9.37943e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 3.72750e+01 2.06484e-04 DD step 13975499 load imb.: force 17.2% Step Time Lambda 13975500 279510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11150e+03 1.23406e+04 2.69696e+01 6.51147e+01 -9.08798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46408e+04 -1.53717e+04 -1.25348e+05 3.10626e+04 -9.42856e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 -5.93762e+01 2.00821e-04 DD step 13975999 load imb.: force 20.2% Step Time Lambda 13976000 279520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16859e+03 1.21759e+04 2.98006e+01 5.57368e+01 -9.09957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49789e+04 -1.52035e+04 -1.25748e+05 3.08004e+04 -9.49477e+04 Temperature Pressure (bar) Constr. rmsd 2.94621e+02 -2.35283e+00 2.01392e-04 DD step 13976499 load imb.: force 19.9% Step Time Lambda 13976500 279530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13662e+03 1.22684e+04 2.40401e+01 6.81983e+01 -9.13196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42907e+04 -1.51219e+04 -1.25235e+05 3.12820e+04 -9.39529e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 -8.87523e+01 1.93144e-04 DD step 13976999 load imb.: force 22.4% Step Time Lambda 13977000 279540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09432e+03 1.21902e+04 2.22680e+01 6.51170e+01 -9.11176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46254e+04 -1.50939e+04 -1.25465e+05 3.16388e+04 -9.38261e+04 Temperature Pressure (bar) Constr. rmsd 3.02641e+02 -6.54014e+01 2.01160e-04 DD step 13977499 load imb.: force 19.9% Step Time Lambda 13977500 279550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87174e+03 1.23400e+04 2.31614e+01 8.86460e+01 -9.11267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51871e+04 -1.52632e+04 -1.26254e+05 3.18109e+04 -9.44427e+04 Temperature Pressure (bar) Constr. rmsd 3.04286e+02 -5.92717e+01 1.97844e-04 DD step 13977999 load imb.: force 22.6% Step Time Lambda 13978000 279560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01874e+03 1.22285e+04 3.29104e+01 6.40577e+01 -9.09338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55333e+04 -1.52612e+04 -1.26384e+05 3.11893e+04 -9.51948e+04 Temperature Pressure (bar) Constr. rmsd 2.98341e+02 1.53119e+02 1.89251e-04 DD step 13978499 load imb.: force 19.7% Step Time Lambda 13978500 279570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01480e+03 1.23153e+04 2.26941e+01 7.99182e+01 -9.10308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54101e+04 -1.53118e+04 -1.26320e+05 3.07939e+04 -9.55260e+04 Temperature Pressure (bar) Constr. rmsd 2.94559e+02 -5.05761e+01 1.95099e-04 DD step 13978999 load imb.: force 17.3% Step Time Lambda 13979000 279580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15270e+03 1.23083e+04 3.62933e+01 6.04046e+01 -9.11557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52648e+04 -1.53747e+04 -1.26237e+05 3.17352e+04 -9.45023e+04 Temperature Pressure (bar) Constr. rmsd 3.03563e+02 1.39604e+01 1.92536e-04 DD step 13979499 load imb.: force 19.7% Step Time Lambda 13979500 279590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15789e+03 1.22786e+04 4.48003e+01 8.37105e+01 -9.08199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49220e+04 -1.52523e+04 -1.25429e+05 3.16787e+04 -9.37505e+04 Temperature Pressure (bar) Constr. rmsd 3.03022e+02 -6.48869e+00 2.09137e-04 DD step 13979999 load imb.: force 23.0% Step Time Lambda 13980000 279600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05321e+03 1.23299e+04 3.43643e+01 6.35324e+01 -9.14368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46046e+04 -1.52245e+04 -1.25785e+05 3.12500e+04 -9.45349e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 5.89690e+01 1.95485e-04 DD step 13980499 load imb.: force 18.8% Step Time Lambda 13980500 279610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89201e+03 1.23951e+04 3.00990e+01 5.76909e+01 -9.10663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53884e+04 -1.52175e+04 -1.26297e+05 3.09138e+04 -9.53835e+04 Temperature Pressure (bar) Constr. rmsd 2.95705e+02 3.95808e+01 1.91052e-04 DD step 13980999 load imb.: force 20.3% Step Time Lambda 13981000 279620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08571e+03 1.22676e+04 3.52129e+01 5.39698e+01 -9.11876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47920e+04 -1.52889e+04 -1.25826e+05 3.13829e+04 -9.44430e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 3.98656e+01 2.04776e-04 DD step 13981499 load imb.: force 19.0% Step Time Lambda 13981500 279630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22132e+03 1.23626e+04 2.78609e+01 5.59496e+01 -9.09373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46501e+04 -1.53844e+04 -1.25304e+05 3.16874e+04 -9.36168e+04 Temperature Pressure (bar) Constr. rmsd 3.03105e+02 5.34596e+01 1.88004e-04 DD step 13981999 load imb.: force 17.7% Step Time Lambda 13982000 279640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99477e+03 1.22913e+04 1.76146e+01 5.01671e+01 -9.07352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42072e+04 -1.53241e+04 -1.24913e+05 3.12526e+04 -9.36602e+04 Temperature Pressure (bar) Constr. rmsd 2.98946e+02 -2.14080e+01 1.99931e-04 DD step 13982499 load imb.: force 21.0% Step Time Lambda 13982500 279650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08240e+03 1.21887e+04 3.00115e+01 5.36204e+01 -9.11421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43264e+04 -1.52155e+04 -1.25329e+05 3.14263e+04 -9.39030e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -2.85666e+01 2.05990e-04 DD step 13982999 load imb.: force 17.1% Step Time Lambda 13983000 279660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11016e+03 1.22813e+04 3.64069e+01 7.31939e+01 -9.11483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49584e+04 -1.52217e+04 -1.25827e+05 3.14986e+04 -9.43287e+04 Temperature Pressure (bar) Constr. rmsd 3.01300e+02 -2.12626e+01 1.97947e-04 DD step 13983499 load imb.: force 18.4% Step Time Lambda 13983500 279670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05010e+03 1.23877e+04 3.37321e+01 6.14749e+01 -9.16543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53084e+04 -1.52366e+04 -1.26666e+05 3.11301e+04 -9.55361e+04 Temperature Pressure (bar) Constr. rmsd 2.97775e+02 -1.34632e+02 1.83439e-04 DD step 13983999 load imb.: force 21.1% Step Time Lambda 13984000 279680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91363e+03 1.21157e+04 3.84915e+01 5.60108e+01 -9.11483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41680e+04 -1.50896e+04 -1.25282e+05 3.14483e+04 -9.38337e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 -2.91731e+01 1.83950e-04 DD step 13984499 load imb.: force 18.9% Step Time Lambda 13984500 279690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17014e+03 1.22967e+04 4.85840e+01 4.59327e+01 -9.08875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46813e+04 -1.52246e+04 -1.25232e+05 3.11397e+04 -9.40923e+04 Temperature Pressure (bar) Constr. rmsd 2.97867e+02 6.19419e+01 2.01172e-04 DD step 13984999 load imb.: force 20.9% Step Time Lambda 13985000 279700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25713e+03 1.23468e+04 2.47881e+01 6.51874e+01 -9.15630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46096e+04 -1.52694e+04 -1.25748e+05 3.14549e+04 -9.42931e+04 Temperature Pressure (bar) Constr. rmsd 3.00882e+02 6.08579e+01 2.01253e-04 DD step 13985499 load imb.: force 22.6% Step Time Lambda 13985500 279710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12144e+03 1.22677e+04 3.05922e+01 7.34506e+01 -9.10933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48110e+04 -1.51622e+04 -1.25573e+05 3.19959e+04 -9.35775e+04 Temperature Pressure (bar) Constr. rmsd 3.06056e+02 7.69579e+00 1.93275e-04 DD step 13985999 load imb.: force 17.3% Step Time Lambda 13986000 279720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07505e+03 1.22668e+04 3.70303e+01 6.42744e+01 -9.10867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41651e+04 -1.51365e+04 -1.24945e+05 3.12389e+04 -9.37063e+04 Temperature Pressure (bar) Constr. rmsd 2.98815e+02 -4.53695e+01 1.85078e-04 DD step 13986499 load imb.: force 22.4% Step Time Lambda 13986500 279730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10593e+03 1.22626e+04 3.18357e+01 4.51607e+01 -9.14424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46996e+04 -1.52228e+04 -1.25919e+05 3.18372e+04 -9.40821e+04 Temperature Pressure (bar) Constr. rmsd 3.04538e+02 -7.16831e+01 2.10965e-04 DD step 13986999 load imb.: force 21.2% Step Time Lambda 13987000 279740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90293e+03 1.23243e+04 2.17733e+01 6.30796e+01 -9.14689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44046e+04 -1.52032e+04 -1.25765e+05 3.16692e+04 -9.40954e+04 Temperature Pressure (bar) Constr. rmsd 3.02931e+02 -1.17721e+01 1.97410e-04 DD step 13987499 load imb.: force 20.6% Step Time Lambda 13987500 279750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02129e+03 1.22262e+04 3.24114e+01 8.68009e+01 -9.12346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49421e+04 -1.51769e+04 -1.25987e+05 3.13399e+04 -9.46469e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 2.41323e+01 1.91562e-04 DD step 13987999 load imb.: force 21.8% Step Time Lambda 13988000 279760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81725e+03 1.22622e+04 1.86192e+01 7.05729e+01 -9.08948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50669e+04 -1.51348e+04 -1.25928e+05 3.17954e+04 -9.41324e+04 Temperature Pressure (bar) Constr. rmsd 3.04138e+02 -1.97047e+01 1.87489e-04 DD step 13988499 load imb.: force 16.8% Step Time Lambda 13988500 279770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99917e+03 1.25402e+04 2.73736e+01 6.76089e+01 -9.07239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54688e+04 -1.54225e+04 -1.25981e+05 3.14169e+04 -9.45639e+04 Temperature Pressure (bar) Constr. rmsd 3.00517e+02 -4.17429e+01 1.90249e-04 DD step 13988999 load imb.: force 20.4% Step Time Lambda 13989000 279780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95291e+03 1.23708e+04 2.08505e+01 5.83591e+01 -9.09429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48511e+04 -1.52874e+04 -1.25678e+05 3.10466e+04 -9.46318e+04 Temperature Pressure (bar) Constr. rmsd 2.96976e+02 -8.79714e+00 1.95710e-04 DD step 13989499 load imb.: force 20.5% Step Time Lambda 13989500 279790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89828e+03 1.21413e+04 2.54927e+01 5.17439e+01 -9.15090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49023e+04 -1.50538e+04 -1.26348e+05 3.09807e+04 -9.53677e+04 Temperature Pressure (bar) Constr. rmsd 2.96346e+02 9.90661e+01 1.90606e-04 DD step 13989999 load imb.: force 19.1% Step Time Lambda 13990000 279800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02190e+03 1.23849e+04 3.00141e+01 5.16501e+01 -9.12433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49086e+04 -1.52647e+04 -1.25928e+05 3.11072e+04 -9.48210e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 5.09955e+01 1.98634e-04 DD step 13990499 load imb.: force 22.3% Step Time Lambda 13990500 279810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03394e+03 1.23118e+04 1.61670e+01 6.85463e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45636e+04 -1.53312e+04 -1.25718e+05 3.10042e+04 -9.47136e+04 Temperature Pressure (bar) Constr. rmsd 2.96571e+02 8.51866e+01 1.88995e-04 DD step 13990999 load imb.: force 17.1% Step Time Lambda 13991000 279820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04450e+03 1.21287e+04 2.30624e+01 6.68769e+01 -9.13287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50849e+04 -1.52068e+04 -1.26357e+05 3.17146e+04 -9.46427e+04 Temperature Pressure (bar) Constr. rmsd 3.03365e+02 1.54844e+02 2.03411e-04 DD step 13991499 load imb.: force 17.5% Step Time Lambda 13991500 279830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01727e+03 1.20624e+04 4.67344e+01 4.52638e+01 -9.18714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39146e+04 -1.51394e+04 -1.25754e+05 3.18778e+04 -9.38759e+04 Temperature Pressure (bar) Constr. rmsd 3.04926e+02 2.78455e+01 1.96668e-04 DD step 13991999 load imb.: force 19.0% Step Time Lambda 13992000 279840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18172e+03 1.22584e+04 2.26855e+01 7.56348e+01 -9.09599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47690e+04 -1.52862e+04 -1.25477e+05 3.11711e+04 -9.43056e+04 Temperature Pressure (bar) Constr. rmsd 2.98166e+02 -1.12387e+00 1.96777e-04 DD step 13992499 load imb.: force 17.2% Step Time Lambda 13992500 279850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18053e+03 1.20371e+04 2.72999e+01 4.12345e+01 -9.17098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41969e+04 -1.51097e+04 -1.25730e+05 3.12315e+04 -9.44987e+04 Temperature Pressure (bar) Constr. rmsd 2.98745e+02 -3.72468e+01 1.90047e-04 DD step 13992999 load imb.: force 19.4% Step Time Lambda 13993000 279860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97955e+03 1.22865e+04 2.42470e+01 6.20465e+01 -9.10032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48334e+04 -1.52728e+04 -1.25757e+05 3.12215e+04 -9.45356e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 6.00387e+01 1.91696e-04 DD step 13993499 load imb.: force 18.3% Step Time Lambda 13993500 279870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20238e+03 1.22250e+04 3.32663e+01 5.72481e+01 -9.14615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47334e+04 -1.52773e+04 -1.25954e+05 3.17771e+04 -9.41771e+04 Temperature Pressure (bar) Constr. rmsd 3.03964e+02 6.72427e+01 2.03446e-04 DD step 13993999 load imb.: force 20.2% Step Time Lambda 13994000 279880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07998e+03 1.22797e+04 3.98157e+01 4.80462e+01 -9.13571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46886e+04 -1.53377e+04 -1.25936e+05 3.13928e+04 -9.45431e+04 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 -1.54360e+01 1.98629e-04 DD step 13994499 load imb.: force 21.8% Step Time Lambda 13994500 279890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08119e+03 1.22641e+04 4.50125e+01 7.63458e+01 -9.16226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50974e+04 -1.51314e+04 -1.26385e+05 3.14169e+04 -9.49679e+04 Temperature Pressure (bar) Constr. rmsd 3.00518e+02 -9.08997e+01 2.01242e-04 DD step 13994999 load imb.: force 17.7% Step Time Lambda 13995000 279900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05101e+03 1.21386e+04 2.38919e+01 5.92119e+01 -9.11499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44835e+04 -1.51704e+04 -1.25531e+05 3.16517e+04 -9.38794e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 -6.06578e+01 1.84991e-04 DD step 13995499 load imb.: force 17.1% Step Time Lambda 13995500 279910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21128e+03 1.22491e+04 3.20945e+01 5.16532e+01 -9.12239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46599e+04 -1.51951e+04 -1.25535e+05 3.14900e+04 -9.40447e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 1.77984e+01 2.05786e-04 DD step 13995999 load imb.: force 17.8% Step Time Lambda 13996000 279920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90160e+03 1.22699e+04 2.32970e+01 5.59862e+01 -9.16875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46181e+04 -1.50622e+04 -1.26117e+05 3.15250e+04 -9.45920e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 7.03926e+00 1.94814e-04 DD step 13996499 load imb.: force 17.7% Step Time Lambda 13996500 279930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05299e+03 1.22034e+04 3.16772e+01 6.24575e+01 -9.16778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50299e+04 -1.52805e+04 -1.26638e+05 3.12840e+04 -9.53537e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 3.34504e+01 2.06630e-04 DD step 13996999 load imb.: force 19.4% Step Time Lambda 13997000 279940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03141e+03 1.22421e+04 1.86092e+01 9.86915e+01 -9.16367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51075e+04 -1.52376e+04 -1.26591e+05 3.19547e+04 -9.46363e+04 Temperature Pressure (bar) Constr. rmsd 3.05662e+02 9.67481e+01 1.98497e-04 DD step 13997499 load imb.: force 19.5% Step Time Lambda 13997500 279950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87820e+03 1.23289e+04 1.80464e+01 5.14946e+01 -9.09869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49250e+04 -1.52367e+04 -1.25872e+05 3.16151e+04 -9.42568e+04 Temperature Pressure (bar) Constr. rmsd 3.02414e+02 1.12156e+02 2.07547e-04 DD step 13997999 load imb.: force 18.7% Step Time Lambda 13998000 279960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24035e+03 1.24426e+04 3.82372e+01 5.15754e+01 -9.09477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50362e+04 -1.53383e+04 -1.25549e+05 3.14192e+04 -9.41301e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 -1.56197e+01 1.98875e-04 DD step 13998499 load imb.: force 17.8% Step Time Lambda 13998500 279970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07558e+03 1.19560e+04 3.29750e+01 6.79160e+01 -9.14844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43325e+04 -1.50181e+04 -1.25703e+05 3.10101e+04 -9.46925e+04 Temperature Pressure (bar) Constr. rmsd 2.96627e+02 -5.40872e+01 1.96630e-04 DD step 13998999 load imb.: force 18.5% Step Time Lambda 13999000 279980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12647e+03 1.21684e+04 3.47984e+01 6.89128e+01 -9.10641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52292e+04 -1.52309e+04 -1.26126e+05 3.13754e+04 -9.47503e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 5.98524e+01 1.95127e-04 DD step 13999499 load imb.: force 21.1% Step Time Lambda 13999500 279990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05798e+03 1.22431e+04 2.49979e+01 6.42486e+01 -9.10463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47902e+04 -1.51515e+04 -1.25598e+05 3.12502e+04 -9.43475e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 -2.07333e+01 2.05944e-04 DD step 13999999 load imb.: force 19.6% Step Time Lambda 14000000 280000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00716e+03 1.23260e+04 3.46248e+01 6.89621e+01 -9.10321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47767e+04 -1.51843e+04 -1.25556e+05 3.16512e+04 -9.39052e+04 Temperature Pressure (bar) Constr. rmsd 3.02759e+02 -7.43962e+00 1.96393e-04 DD step 14000499 load imb.: force 18.2% Step Time Lambda 14000500 280010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99625e+03 1.22947e+04 2.80070e+01 7.33651e+01 -9.08718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45520e+04 -1.52720e+04 -1.25303e+05 3.14543e+04 -9.38491e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 -9.11038e+01 1.93661e-04 DD step 14000999 load imb.: force 16.5% Step Time Lambda 14001000 280020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08681e+03 1.23451e+04 3.33591e+01 4.58378e+01 -9.08480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47167e+04 -1.52726e+04 -1.25326e+05 3.14800e+04 -9.38462e+04 Temperature Pressure (bar) Constr. rmsd 3.01122e+02 1.38512e+01 2.11926e-04 DD step 14001499 load imb.: force 16.3% Step Time Lambda 14001500 280030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94876e+03 1.22189e+04 5.41059e+01 6.15245e+01 -9.04862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42903e+04 -1.51500e+04 -1.24643e+05 3.09777e+04 -9.36656e+04 Temperature Pressure (bar) Constr. rmsd 2.96317e+02 1.07781e+01 1.81989e-04 DD step 14001999 load imb.: force 22.5% Step Time Lambda 14002000 280040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29309e+03 1.23259e+04 3.58462e+01 5.52292e+01 -9.10147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53384e+04 -1.53706e+04 -1.26014e+05 3.18782e+04 -9.41355e+04 Temperature Pressure (bar) Constr. rmsd 3.04930e+02 -4.76641e+01 2.01485e-04 DD step 14002499 load imb.: force 18.5% Step Time Lambda 14002500 280050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10609e+03 1.22042e+04 4.43099e+01 7.53232e+01 -9.10042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47894e+04 -1.53026e+04 -1.25666e+05 3.15538e+04 -9.41125e+04 Temperature Pressure (bar) Constr. rmsd 3.01827e+02 1.11751e+02 1.93218e-04 DD step 14002999 load imb.: force 21.4% Step Time Lambda 14003000 280060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02717e+03 1.22623e+04 1.92358e+01 4.55802e+01 -9.09727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56108e+04 -1.52465e+04 -1.26476e+05 3.10595e+04 -9.54162e+04 Temperature Pressure (bar) Constr. rmsd 2.97099e+02 1.69655e+01 2.01034e-04 DD step 14003499 load imb.: force 19.6% Step Time Lambda 14003500 280070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82666e+03 1.23888e+04 3.69164e+01 6.92412e+01 -9.13703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49739e+04 -1.53398e+04 -1.26362e+05 3.09693e+04 -9.53930e+04 Temperature Pressure (bar) Constr. rmsd 2.96237e+02 -4.80944e+01 1.85851e-04 DD step 14003999 load imb.: force 18.6% Step Time Lambda 14004000 280080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23621e+03 1.22616e+04 3.98356e+01 6.46092e+01 -9.11638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42467e+04 -1.52608e+04 -1.25069e+05 3.14872e+04 -9.35818e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 -7.06331e+01 2.02795e-04 DD step 14004499 load imb.: force 16.1% Step Time Lambda 14004500 280090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15596e+03 1.23654e+04 2.96945e+01 5.29251e+01 -9.10559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51224e+04 -1.54459e+04 -1.26020e+05 3.14762e+04 -9.45440e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 -2.70547e+01 2.00287e-04 DD step 14004999 load imb.: force 17.9% Step Time Lambda 14005000 280100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95579e+03 1.21498e+04 3.76701e+01 5.10724e+01 -9.15553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43278e+04 -1.52196e+04 -1.25908e+05 3.12124e+04 -9.46960e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 -7.90807e-01 2.04174e-04 DD step 14005499 load imb.: force 19.2% Step Time Lambda 14005500 280110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09942e+03 1.21838e+04 3.40367e+01 6.00838e+01 -9.10130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52201e+04 -1.51650e+04 -1.26021e+05 3.08297e+04 -9.51912e+04 Temperature Pressure (bar) Constr. rmsd 2.94901e+02 -1.88702e+01 1.89410e-04 DD step 14005999 load imb.: force 17.9% Step Time Lambda 14006000 280120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24287e+03 1.21792e+04 4.53149e+01 5.74491e+01 -9.11655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51390e+04 -1.54584e+04 -1.26238e+05 3.08970e+04 -9.53410e+04 Temperature Pressure (bar) Constr. rmsd 2.95545e+02 -2.61745e+01 1.87935e-04 DD step 14006499 load imb.: force 20.1% Step Time Lambda 14006500 280130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04301e+03 1.23153e+04 3.53575e+01 6.78584e+01 -9.17754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50540e+04 -1.52803e+04 -1.26648e+05 3.12619e+04 -9.53861e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 -2.79778e+00 1.94174e-04 DD step 14006999 load imb.: force 20.5% Step Time Lambda 14007000 280140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24201e+03 1.21094e+04 3.31568e+01 7.24646e+01 -9.17501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48814e+04 -1.52310e+04 -1.26405e+05 3.09841e+04 -9.54213e+04 Temperature Pressure (bar) Constr. rmsd 2.96378e+02 1.23401e+02 2.03038e-04 DD step 14007499 load imb.: force 19.0% Step Time Lambda 14007500 280150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94316e+03 1.19859e+04 2.92274e+01 6.68211e+01 -9.11069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43469e+04 -1.51022e+04 -1.25531e+05 3.09670e+04 -9.45638e+04 Temperature Pressure (bar) Constr. rmsd 2.96215e+02 3.20525e+01 2.08584e-04 DD step 14007999 load imb.: force 18.9% Step Time Lambda 14008000 280160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07405e+03 1.19514e+04 3.92814e+01 4.18363e+01 -9.04679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44396e+04 -1.52312e+04 -1.25032e+05 3.11502e+04 -9.38818e+04 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 3.55983e+01 1.92150e-04 DD step 14008499 load imb.: force 19.5% Step Time Lambda 14008500 280170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09680e+03 1.21769e+04 7.26388e+01 2.87003e+01 -9.16710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48786e+04 -1.53102e+04 -1.26485e+05 3.14314e+04 -9.50533e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 1.32436e+01 2.00660e-04 DD step 14008999 load imb.: force 19.7% Step Time Lambda 14009000 280180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14974e+03 1.23635e+04 2.72773e+01 4.63608e+01 -9.11239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49935e+04 -1.53954e+04 -1.25926e+05 3.13959e+04 -9.45300e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 -6.49710e+01 1.95334e-04 DD step 14009499 load imb.: force 17.5% Step Time Lambda 14009500 280190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14906e+03 1.23035e+04 2.78500e+01 5.00057e+01 -9.13270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45787e+04 -1.52534e+04 -1.25629e+05 3.14604e+04 -9.41682e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 -1.70228e+01 1.86104e-04 DD step 14009999 load imb.: force 17.8% Step Time Lambda 14010000 280200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08100e+03 1.23700e+04 4.01342e+01 5.34420e+01 -9.16657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55536e+04 -1.54111e+04 -1.27086e+05 3.13876e+04 -9.56982e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 -4.13468e+00 1.99662e-04 DD step 14010499 load imb.: force 22.2% Step Time Lambda 14010500 280210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95915e+03 1.23644e+04 2.67803e+01 5.21010e+01 -9.16133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52868e+04 -1.54132e+04 -1.26911e+05 3.10730e+04 -9.58379e+04 Temperature Pressure (bar) Constr. rmsd 2.97228e+02 1.56431e+00 1.98304e-04 DD step 14010999 load imb.: force 19.8% Step Time Lambda 14011000 280220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13318e+03 1.21910e+04 3.22094e+01 6.57692e+01 -9.10457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51078e+04 -1.53260e+04 -1.26057e+05 3.10760e+04 -9.49813e+04 Temperature Pressure (bar) Constr. rmsd 2.97257e+02 -2.38017e+01 1.89730e-04 DD step 14011499 load imb.: force 21.2% Step Time Lambda 14011500 280230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26883e+03 1.23560e+04 2.59759e+01 4.64633e+01 -9.14709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47045e+04 -1.54212e+04 -1.25899e+05 3.09568e+04 -9.49425e+04 Temperature Pressure (bar) Constr. rmsd 2.96117e+02 -1.18626e+02 1.97282e-04 DD step 14011999 load imb.: force 19.1% Step Time Lambda 14012000 280240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34248e+03 1.22034e+04 3.24542e+01 4.08202e+01 -9.09411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47428e+04 -1.53812e+04 -1.25446e+05 3.14859e+04 -9.39600e+04 Temperature Pressure (bar) Constr. rmsd 3.01178e+02 5.12362e+01 1.88319e-04 DD step 14012499 load imb.: force 17.2% Step Time Lambda 14012500 280250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13754e+03 1.22984e+04 3.81594e+01 3.64657e+01 -9.18512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42105e+04 -1.52013e+04 -1.25752e+05 3.12676e+04 -9.44848e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 3.84160e+01 2.03265e-04 DD step 14012999 load imb.: force 18.5% Step Time Lambda 14013000 280260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92105e+03 1.21595e+04 3.01488e+01 6.71060e+01 -9.12189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48411e+04 -1.53225e+04 -1.26205e+05 3.17177e+04 -9.44870e+04 Temperature Pressure (bar) Constr. rmsd 3.03395e+02 5.73802e+01 2.05912e-04 DD step 14013499 load imb.: force 20.9% Step Time Lambda 14013500 280270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07962e+03 1.21396e+04 4.56884e+01 8.26597e+01 -9.08208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47241e+04 -1.53696e+04 -1.25567e+05 3.17286e+04 -9.38384e+04 Temperature Pressure (bar) Constr. rmsd 3.03499e+02 1.03351e+02 1.95857e-04 DD step 14013999 load imb.: force 16.5% Step Time Lambda 14014000 280280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14585e+03 1.22011e+04 3.53745e+01 7.53492e+01 -9.15565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45853e+04 -1.53236e+04 -1.26008e+05 3.18355e+04 -9.41721e+04 Temperature Pressure (bar) Constr. rmsd 3.04522e+02 -3.72995e+01 1.94307e-04 DD step 14014499 load imb.: force 20.2% Step Time Lambda 14014500 280290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09627e+03 1.22035e+04 1.89955e+01 8.16533e+01 -9.09634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50305e+04 -1.52588e+04 -1.25852e+05 3.21282e+04 -9.37241e+04 Temperature Pressure (bar) Constr. rmsd 3.07322e+02 8.03180e+01 1.93412e-04 DD step 14014999 load imb.: force 23.2% Step Time Lambda 14015000 280300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96400e+03 1.23445e+04 4.35301e+01 5.28448e+01 -9.11548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48730e+04 -1.54223e+04 -1.26045e+05 3.17427e+04 -9.43026e+04 Temperature Pressure (bar) Constr. rmsd 3.03634e+02 -7.84034e+01 1.91431e-04 DD step 14015499 load imb.: force 21.1% Step Time Lambda 14015500 280310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15995e+03 1.23874e+04 4.81109e+01 9.61300e+01 -9.07754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52770e+04 -1.54528e+04 -1.25814e+05 3.13887e+04 -9.44249e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 -2.11891e+01 1.84433e-04 DD step 14015999 load imb.: force 18.8% Step Time Lambda 14016000 280320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25962e+03 1.22712e+04 4.14276e+01 6.00318e+01 -9.10578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52231e+04 -1.53966e+04 -1.26045e+05 3.15430e+04 -9.45022e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 2.39542e+01 1.91237e-04 DD step 14016499 load imb.: force 17.0% Step Time Lambda 14016500 280330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03893e+03 1.22528e+04 4.84677e+01 6.10325e+01 -9.12322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47532e+04 -1.50919e+04 -1.25676e+05 3.17176e+04 -9.39584e+04 Temperature Pressure (bar) Constr. rmsd 3.03394e+02 -6.12816e-01 2.02419e-04 DD step 14016999 load imb.: force 15.6% Step Time Lambda 14017000 280340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87605e+03 1.23880e+04 2.99532e+01 6.45420e+01 -9.13316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49814e+04 -1.52728e+04 -1.26227e+05 3.11434e+04 -9.50838e+04 Temperature Pressure (bar) Constr. rmsd 2.97902e+02 2.95975e+00 1.97461e-04 DD step 14017499 load imb.: force 19.4% Step Time Lambda 14017500 280350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07503e+03 1.23398e+04 3.78606e+01 8.15498e+01 -9.13738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48930e+04 -1.52607e+04 -1.25993e+05 3.15079e+04 -9.44853e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 2.47167e+00 1.88720e-04 DD step 14017999 load imb.: force 17.0% Step Time Lambda 14018000 280360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88565e+03 1.21319e+04 2.46646e+01 8.37682e+01 -9.09869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45730e+04 -1.52075e+04 -1.25641e+05 3.12641e+04 -9.43774e+04 Temperature Pressure (bar) Constr. rmsd 2.99056e+02 -7.93374e+01 1.95262e-04 DD step 14018499 load imb.: force 20.2% Step Time Lambda 14018500 280370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09597e+03 1.24200e+04 3.29125e+01 6.54920e+01 -9.12654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43491e+04 -1.54028e+04 -1.25403e+05 3.11579e+04 -9.42450e+04 Temperature Pressure (bar) Constr. rmsd 2.98041e+02 -7.70925e+01 1.91589e-04 DD step 14018999 load imb.: force 18.3% Step Time Lambda 14019000 280380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15323e+03 1.21902e+04 4.06621e+01 5.13292e+01 -9.10724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46326e+04 -1.52241e+04 -1.25494e+05 3.11305e+04 -9.43633e+04 Temperature Pressure (bar) Constr. rmsd 2.97778e+02 1.15064e+02 1.97938e-04 DD step 14019499 load imb.: force 24.6% Step Time Lambda 14019500 280390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11453e+03 1.22750e+04 3.45466e+01 6.89798e+01 -9.07484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50464e+04 -1.53597e+04 -1.25661e+05 3.14825e+04 -9.41789e+04 Temperature Pressure (bar) Constr. rmsd 3.01145e+02 6.40635e+01 1.95138e-04 DD step 14019999 load imb.: force 18.2% Step Time Lambda 14020000 280400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02853e+03 1.20347e+04 2.70405e+01 6.71054e+01 -9.11236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42994e+04 -1.51638e+04 -1.25429e+05 3.13135e+04 -9.41160e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 4.73072e+01 1.95112e-04 DD step 14020499 load imb.: force 19.1% Step Time Lambda 14020500 280410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23376e+03 1.21705e+04 2.91600e+01 7.72062e+01 -9.11313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47923e+04 -1.53231e+04 -1.25736e+05 3.17931e+04 -9.39431e+04 Temperature Pressure (bar) Constr. rmsd 3.04116e+02 4.68629e+01 2.04792e-04 DD step 14020999 load imb.: force 21.3% Step Time Lambda 14021000 280420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27944e+03 1.22916e+04 2.56466e+01 6.33839e+01 -9.14722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45865e+04 -1.52340e+04 -1.25633e+05 3.13080e+04 -9.43246e+04 Temperature Pressure (bar) Constr. rmsd 2.99476e+02 -2.91510e+01 1.97155e-04 DD step 14021499 load imb.: force 20.9% Step Time Lambda 14021500 280430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12580e+03 1.23196e+04 3.63725e+01 4.43380e+01 -9.11375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44568e+04 -1.53231e+04 -1.25391e+05 3.12324e+04 -9.41589e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 -4.53719e+01 1.91596e-04 DD step 14021999 load imb.: force 23.3% Step Time Lambda 14022000 280440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15478e+03 1.23051e+04 3.50806e+01 7.67390e+01 -9.13704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48730e+04 -1.52931e+04 -1.25965e+05 3.13316e+04 -9.46331e+04 Temperature Pressure (bar) Constr. rmsd 2.99702e+02 6.24305e+01 1.93515e-04 DD step 14022499 load imb.: force 22.3% Step Time Lambda 14022500 280450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21489e+03 1.22098e+04 2.63648e+01 5.54448e+01 -9.11836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44455e+04 -1.52745e+04 -1.25397e+05 3.13930e+04 -9.40040e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 3.44380e+01 2.07633e-04 DD step 14022999 load imb.: force 19.1% Step Time Lambda 14023000 280460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96750e+03 1.24131e+04 4.54771e+01 5.18025e+01 -9.13165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41298e+04 -1.51011e+04 -1.25070e+05 3.14582e+04 -9.36114e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 -9.61684e+00 1.96579e-04 DD step 14023499 load imb.: force 25.6% Step Time Lambda 14023500 280470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85956e+03 1.24225e+04 2.24711e+01 6.44196e+01 -9.08164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52161e+04 -1.52036e+04 -1.25867e+05 3.15748e+04 -9.42923e+04 Temperature Pressure (bar) Constr. rmsd 3.02028e+02 4.85669e+01 2.08753e-04 DD step 14023999 load imb.: force 17.4% Step Time Lambda 14024000 280480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99428e+03 1.23090e+04 3.17179e+01 6.64708e+01 -9.13173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46856e+04 -1.52218e+04 -1.25823e+05 3.13481e+04 -9.44752e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 2.19229e+01 2.02635e-04 DD step 14024499 load imb.: force 18.6% Step Time Lambda 14024500 280490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81638e+03 1.21535e+04 3.83900e+01 6.92046e+01 -9.11554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46627e+04 -1.52689e+04 -1.26009e+05 3.09437e+04 -9.50658e+04 Temperature Pressure (bar) Constr. rmsd 2.95991e+02 -5.70918e+01 1.94564e-04 DD step 14024999 load imb.: force 21.7% Step Time Lambda 14025000 280500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11608e+03 1.22237e+04 2.85064e+01 6.54783e+01 -9.14910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44753e+04 -1.53776e+04 -1.25910e+05 3.18755e+04 -9.40347e+04 Temperature Pressure (bar) Constr. rmsd 3.04905e+02 2.69062e+01 2.07528e-04 DD step 14025499 load imb.: force 18.6% Step Time Lambda 14025500 280510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08176e+03 1.22146e+04 4.67137e+01 5.46932e+01 -9.17023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46347e+04 -1.51276e+04 -1.26067e+05 3.15260e+04 -9.45408e+04 Temperature Pressure (bar) Constr. rmsd 3.01561e+02 -1.39630e+01 1.99556e-04 DD step 14025999 load imb.: force 20.9% Step Time Lambda 14026000 280520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11691e+03 1.24527e+04 3.89021e+01 5.68640e+01 -9.12737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54823e+04 -1.54014e+04 -1.26492e+05 3.13112e+04 -9.51808e+04 Temperature Pressure (bar) Constr. rmsd 2.99507e+02 -7.69271e+01 1.89906e-04 DD step 14026499 load imb.: force 18.6% Step Time Lambda 14026500 280530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03324e+03 1.22862e+04 4.20828e+01 6.38696e+01 -9.09746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46609e+04 -1.52853e+04 -1.25495e+05 3.12341e+04 -9.42614e+04 Temperature Pressure (bar) Constr. rmsd 2.98770e+02 -5.33310e+01 1.91533e-04 DD step 14026999 load imb.: force 23.3% Step Time Lambda 14027000 280540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85281e+03 1.20642e+04 3.35158e+01 5.45099e+01 -9.15040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40731e+04 -1.51583e+04 -1.25730e+05 3.10001e+04 -9.47302e+04 Temperature Pressure (bar) Constr. rmsd 2.96531e+02 -3.65013e+01 1.92732e-04 DD step 14027499 load imb.: force 20.6% Step Time Lambda 14027500 280550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08819e+03 1.22284e+04 3.80223e+01 6.21145e+01 -9.15676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47636e+04 -1.53200e+04 -1.26234e+05 3.17772e+04 -9.44572e+04 Temperature Pressure (bar) Constr. rmsd 3.03965e+02 -2.26198e+01 2.12589e-04 DD step 14027999 load imb.: force 20.0% Step Time Lambda 14028000 280560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02223e+03 1.22841e+04 3.71480e+01 6.05476e+01 -9.09110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49502e+04 -1.52971e+04 -1.25754e+05 3.12554e+04 -9.44987e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 1.22031e+02 1.93174e-04 DD step 14028499 load imb.: force 20.6% Step Time Lambda 14028500 280570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04200e+03 1.22019e+04 1.45465e+01 4.93931e+01 -9.18702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45387e+04 -1.51324e+04 -1.26233e+05 3.14470e+04 -9.47864e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 2.64782e+01 2.03608e-04 DD step 14028999 load imb.: force 21.1% Step Time Lambda 14029000 280580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99213e+03 1.21900e+04 3.91594e+01 5.70574e+01 -9.10761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44051e+04 -1.51404e+04 -1.25343e+05 3.19722e+04 -9.33711e+04 Temperature Pressure (bar) Constr. rmsd 3.05830e+02 -4.95257e+01 1.98065e-04 DD step 14029499 load imb.: force 17.4% Step Time Lambda 14029500 280590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93826e+03 1.22923e+04 4.02490e+01 7.76090e+01 -9.09907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45856e+04 -1.51839e+04 -1.25412e+05 3.19619e+04 -9.34499e+04 Temperature Pressure (bar) Constr. rmsd 3.05731e+02 -1.41604e+01 1.97270e-04 DD step 14029999 load imb.: force 17.7% Step Time Lambda 14030000 280600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94737e+03 1.20117e+04 3.60169e+01 8.52767e+01 -9.09095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41796e+04 -1.51715e+04 -1.25180e+05 3.12494e+04 -9.39308e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 -6.32144e+01 1.99943e-04 DD step 14030499 load imb.: force 18.0% Step Time Lambda 14030500 280610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17324e+03 1.21090e+04 4.04564e+01 5.86223e+01 -9.10628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45660e+04 -1.52765e+04 -1.25524e+05 3.18066e+04 -9.37174e+04 Temperature Pressure (bar) Constr. rmsd 3.04246e+02 -4.41086e+01 1.92626e-04 DD step 14030999 load imb.: force 19.9% Step Time Lambda 14031000 280620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23669e+03 1.23628e+04 3.11747e+01 6.16418e+01 -9.05269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50223e+04 -1.52517e+04 -1.25109e+05 3.21129e+04 -9.29958e+04 Temperature Pressure (bar) Constr. rmsd 3.07175e+02 -9.75073e+01 2.09583e-04 DD step 14031499 load imb.: force 19.2% Step Time Lambda 14031500 280630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00209e+03 1.20103e+04 2.62927e+01 6.50183e+01 -9.10493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46804e+04 -1.52101e+04 -1.25836e+05 3.12234e+04 -9.46128e+04 Temperature Pressure (bar) Constr. rmsd 2.98667e+02 4.08822e+01 2.07048e-04 DD step 14031999 load imb.: force 20.1% Step Time Lambda 14032000 280640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06607e+03 1.25678e+04 2.83223e+01 6.15416e+01 -9.07227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51070e+04 -1.53523e+04 -1.25458e+05 3.20784e+04 -9.33799e+04 Temperature Pressure (bar) Constr. rmsd 3.06845e+02 7.84057e+01 1.91060e-04 DD step 14032499 load imb.: force 20.4% Step Time Lambda 14032500 280650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97633e+03 1.21310e+04 2.05296e+01 7.24295e+01 -9.10801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49150e+04 -1.52501e+04 -1.26045e+05 3.16458e+04 -9.43990e+04 Temperature Pressure (bar) Constr. rmsd 3.02708e+02 1.09714e+02 2.03442e-04 DD step 14032999 load imb.: force 19.5% Step Time Lambda 14033000 280660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18605e+03 1.23596e+04 4.96980e+01 6.45982e+01 -9.14192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54132e+04 -1.54789e+04 -1.26651e+05 3.14562e+04 -9.51951e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 -3.30834e+01 1.88359e-04 DD step 14033499 load imb.: force 16.5% Step Time Lambda 14033500 280670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80784e+03 1.22153e+04 3.60789e+01 5.40566e+01 -9.13416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49787e+04 -1.50993e+04 -1.26306e+05 3.12531e+04 -9.50533e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 3.92954e+01 2.05059e-04 DD step 14033999 load imb.: force 19.2% Step Time Lambda 14034000 280680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06254e+03 1.22513e+04 2.54327e+01 7.80127e+01 -9.10416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49287e+04 -1.53150e+04 -1.25868e+05 3.12059e+04 -9.46621e+04 Temperature Pressure (bar) Constr. rmsd 2.98500e+02 5.93777e+01 1.89914e-04 DD step 14034499 load imb.: force 18.5% Step Time Lambda 14034500 280690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93270e+03 1.22554e+04 2.82865e+01 6.14155e+01 -9.10801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45351e+04 -1.52150e+04 -1.25552e+05 3.11205e+04 -9.44320e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 -2.88229e+01 1.94965e-04 DD step 14034999 load imb.: force 19.4% Step Time Lambda 14035000 280700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10670e+03 1.21712e+04 2.63893e+01 5.31972e+01 -9.11482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49643e+04 -1.52321e+04 -1.25987e+05 3.08601e+04 -9.51270e+04 Temperature Pressure (bar) Constr. rmsd 2.95192e+02 -1.07510e+02 1.99759e-04 DD step 14035499 load imb.: force 20.8% Step Time Lambda 14035500 280710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18150e+03 1.24311e+04 3.70638e+01 8.32708e+01 -9.11016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52541e+04 -1.54070e+04 -1.26030e+05 3.13272e+04 -9.47027e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 -5.38815e+01 1.98641e-04 DD step 14035999 load imb.: force 20.4% Step Time Lambda 14036000 280720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05194e+03 1.23772e+04 3.81170e+01 6.87246e+01 -9.10503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41720e+04 -1.52171e+04 -1.24903e+05 3.12259e+04 -9.36776e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 -2.81600e+01 2.00642e-04 DD step 14036499 load imb.: force 17.7% Step Time Lambda 14036500 280730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12960e+03 1.22041e+04 4.47310e+01 6.30721e+01 -9.15471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47346e+04 -1.52943e+04 -1.26134e+05 3.12192e+04 -9.49153e+04 Temperature Pressure (bar) Constr. rmsd 2.98626e+02 7.79778e+01 1.88329e-04 DD step 14036999 load imb.: force 18.8% Step Time Lambda 14037000 280740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13722e+03 1.23421e+04 3.20419e+01 6.47850e+01 -9.15792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54321e+04 -1.51519e+04 -1.26587e+05 3.10916e+04 -9.54954e+04 Temperature Pressure (bar) Constr. rmsd 2.97407e+02 -6.23954e+01 1.87458e-04 DD step 14037499 load imb.: force 19.4% Step Time Lambda 14037500 280750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23339e+03 1.21886e+04 3.63976e+01 6.87510e+01 -9.16200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47566e+04 -1.52439e+04 -1.26093e+05 3.09960e+04 -9.50974e+04 Temperature Pressure (bar) Constr. rmsd 2.96492e+02 -1.48458e+01 1.84810e-04 DD step 14037999 load imb.: force 18.1% Step Time Lambda 14038000 280760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30437e+03 1.21836e+04 3.64477e+01 5.16261e+01 -9.13196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50984e+04 -1.53127e+04 -1.26155e+05 3.10914e+04 -9.50631e+04 Temperature Pressure (bar) Constr. rmsd 2.97405e+02 6.22786e+01 1.89306e-04 DD step 14038499 load imb.: force 20.4% Step Time Lambda 14038500 280770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17137e+03 1.23509e+04 3.60200e+01 5.63212e+01 -9.13281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51071e+04 -1.53394e+04 -1.26160e+05 3.17799e+04 -9.43799e+04 Temperature Pressure (bar) Constr. rmsd 3.03990e+02 -5.15331e+01 1.86699e-04 DD step 14038999 load imb.: force 21.9% Step Time Lambda 14039000 280780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25079e+03 1.20799e+04 2.96376e+01 4.40699e+01 -9.08960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47094e+04 -1.53674e+04 -1.25569e+05 3.13373e+04 -9.42312e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 4.93630e+01 1.94892e-04 DD step 14039499 load imb.: force 20.0% Step Time Lambda 14039500 280790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08126e+03 1.20487e+04 4.03356e+01 4.81300e+01 -9.13811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46532e+04 -1.51686e+04 -1.25984e+05 3.16048e+04 -9.43797e+04 Temperature Pressure (bar) Constr. rmsd 3.02315e+02 1.05052e+00 1.91139e-04 DD step 14039999 load imb.: force 17.7% Step Time Lambda 14040000 280800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00091e+03 1.22087e+04 3.48343e+01 4.85340e+01 -9.10148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53664e+04 -1.52064e+04 -1.26295e+05 3.13577e+04 -9.49369e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 -3.25394e+01 2.12360e-04 DD step 14040499 load imb.: force 18.1% Step Time Lambda 14040500 280810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16770e+03 1.24840e+04 3.06483e+01 7.69845e+01 -9.16424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50785e+04 -1.53947e+04 -1.26356e+05 3.16203e+04 -9.47361e+04 Temperature Pressure (bar) Constr. rmsd 3.02464e+02 1.37214e+01 2.15882e-04 DD step 14040999 load imb.: force 19.9% Step Time Lambda 14041000 280820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07718e+03 1.23359e+04 3.93340e+01 7.39462e+01 -9.09396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45532e+04 -1.53317e+04 -1.25298e+05 3.11615e+04 -9.41367e+04 Temperature Pressure (bar) Constr. rmsd 2.98075e+02 -2.02441e+01 1.99899e-04 DD step 14041499 load imb.: force 17.1% Step Time Lambda 14041500 280830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00540e+03 1.21791e+04 2.78389e+01 7.31165e+01 -9.11007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45725e+04 -1.51563e+04 -1.25544e+05 3.15284e+04 -9.40156e+04 Temperature Pressure (bar) Constr. rmsd 3.01585e+02 -3.93379e+01 2.03523e-04 DD step 14041999 load imb.: force 20.2% Step Time Lambda 14042000 280840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11235e+03 1.21729e+04 3.23460e+01 7.53997e+01 -9.12917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40461e+04 -1.51838e+04 -1.25129e+05 3.10699e+04 -9.40587e+04 Temperature Pressure (bar) Constr. rmsd 2.97199e+02 8.66632e+00 1.95536e-04 DD step 14042499 load imb.: force 18.1% Step Time Lambda 14042500 280850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07295e+03 1.22347e+04 3.71892e+01 6.85475e+01 -9.16049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46980e+04 -1.51100e+04 -1.25999e+05 3.09394e+04 -9.50600e+04 Temperature Pressure (bar) Constr. rmsd 2.95950e+02 -4.75891e+01 1.91559e-04 DD step 14042999 load imb.: force 18.5% Step Time Lambda 14043000 280860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11691e+03 1.21057e+04 3.66321e+01 7.68809e+01 -9.11969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45147e+04 -1.52973e+04 -1.25673e+05 3.15988e+04 -9.40739e+04 Temperature Pressure (bar) Constr. rmsd 3.02258e+02 -5.51465e+01 1.91720e-04 DD step 14043499 load imb.: force 19.5% Step Time Lambda 14043500 280870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07658e+03 1.21972e+04 3.51521e+01 6.26124e+01 -9.12631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47778e+04 -1.53105e+04 -1.25980e+05 3.14644e+04 -9.45154e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 -6.09010e+01 1.97711e-04 DD step 14043999 load imb.: force 20.8% Step Time Lambda 14044000 280880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04479e+03 1.22847e+04 2.52508e+01 6.20120e+01 -9.13521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.52252e+04 -1.25974e+05 3.12103e+04 -9.47634e+04 Temperature Pressure (bar) Constr. rmsd 2.98542e+02 8.50009e-01 1.97628e-04 DD step 14044499 load imb.: force 19.3% Step Time Lambda 14044500 280890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97134e+03 1.22825e+04 2.74169e+01 8.13418e+01 -9.13809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49134e+04 -1.52830e+04 -1.26215e+05 3.19657e+04 -9.42490e+04 Temperature Pressure (bar) Constr. rmsd 3.05767e+02 -2.78661e+01 1.95950e-04 DD step 14044999 load imb.: force 22.0% Step Time Lambda 14045000 280900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11798e+03 1.20624e+04 5.71082e+01 6.31198e+01 -9.10276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44053e+04 -1.51874e+04 -1.25320e+05 3.10743e+04 -9.42455e+04 Temperature Pressure (bar) Constr. rmsd 2.97241e+02 -1.47262e+01 1.79507e-04 DD step 14045499 load imb.: force 17.5% Step Time Lambda 14045500 280910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00615e+03 1.21343e+04 3.93990e+01 9.37556e+01 -9.16012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46724e+04 -1.51363e+04 -1.26136e+05 3.14721e+04 -9.46641e+04 Temperature Pressure (bar) Constr. rmsd 3.01046e+02 -6.02193e+01 1.97626e-04 DD step 14045999 load imb.: force 22.7% Step Time Lambda 14046000 280920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99617e+03 1.19501e+04 3.11236e+01 6.72890e+01 -9.15121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44321e+04 -1.51143e+04 -1.26014e+05 3.10344e+04 -9.49794e+04 Temperature Pressure (bar) Constr. rmsd 2.96859e+02 2.92954e+01 1.94839e-04 DD step 14046499 load imb.: force 19.5% Step Time Lambda 14046500 280930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11469e+03 1.22850e+04 3.18445e+01 4.95163e+01 -9.18358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52266e+04 -1.51995e+04 -1.26781e+05 3.12592e+04 -9.55218e+04 Temperature Pressure (bar) Constr. rmsd 2.99009e+02 4.48845e+01 1.94289e-04 DD step 14046999 load imb.: force 17.6% Step Time Lambda 14047000 280940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98812e+03 1.20243e+04 5.06636e+01 6.11489e+01 -9.09602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47509e+04 -1.51881e+04 -1.25775e+05 3.15533e+04 -9.42216e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 -1.44439e+00 2.00318e-04 DD step 14047499 load imb.: force 19.8% Step Time Lambda 14047500 280950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21470e+03 1.22830e+04 4.02570e+01 5.39215e+01 -9.16983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48767e+04 -1.53192e+04 -1.26302e+05 3.11770e+04 -9.51254e+04 Temperature Pressure (bar) Constr. rmsd 2.98224e+02 4.36974e+01 1.98058e-04 DD step 14047999 load imb.: force 18.6% Step Time Lambda 14048000 280960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12982e+03 1.21587e+04 2.04518e+01 6.56934e+01 -9.16283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47982e+04 -1.53199e+04 -1.26372e+05 3.18546e+04 -9.45171e+04 Temperature Pressure (bar) Constr. rmsd 3.04705e+02 4.98976e+00 2.03336e-04 DD step 14048499 load imb.: force 19.4% Step Time Lambda 14048500 280970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91202e+03 1.22058e+04 2.94915e+01 8.62608e+01 -9.20447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44679e+04 -1.51415e+04 -1.26421e+05 3.11817e+04 -9.52388e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 -6.85232e+01 1.85810e-04 DD step 14048999 load imb.: force 19.6% Step Time Lambda 14049000 280980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94946e+03 1.24043e+04 1.99572e+01 5.67753e+01 -9.07758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45441e+04 -1.52838e+04 -1.25173e+05 3.18661e+04 -9.33072e+04 Temperature Pressure (bar) Constr. rmsd 3.04815e+02 2.00678e+01 1.89175e-04 DD step 14049499 load imb.: force 18.6% Step Time Lambda 14049500 280990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95210e+03 1.22038e+04 4.86589e+01 6.49204e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46737e+04 -1.50727e+04 -1.25673e+05 3.12374e+04 -9.44355e+04 Temperature Pressure (bar) Constr. rmsd 2.98801e+02 -1.66734e+01 2.06629e-04 DD step 14049999 load imb.: force 17.8% Step Time Lambda 14050000 281000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03662e+03 1.22304e+04 3.56945e+01 4.78950e+01 -9.11291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.51309e+04 -1.25802e+05 3.12345e+04 -9.45670e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 -3.39659e+01 1.98320e-04 DD step 14050499 load imb.: force 18.4% Step Time Lambda 14050500 281010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97749e+03 1.19699e+04 2.50986e+01 7.66951e+01 -9.16918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49816e+04 -1.51229e+04 -1.26747e+05 3.14123e+04 -9.53349e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 5.93204e+01 1.98322e-04 DD step 14050999 load imb.: force 16.4% Step Time Lambda 14051000 281020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98892e+03 1.22229e+04 3.06890e+01 7.06486e+01 -9.08967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53120e+04 -1.51891e+04 -1.26085e+05 3.13470e+04 -9.47375e+04 Temperature Pressure (bar) Constr. rmsd 2.99849e+02 3.43023e+01 2.02304e-04 DD step 14051499 load imb.: force 19.2% Step Time Lambda 14051500 281030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08365e+03 1.24260e+04 2.74935e+01 7.40782e+01 -9.04732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53057e+04 -1.53922e+04 -1.25560e+05 3.14864e+04 -9.40734e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 -1.00883e+01 1.99291e-04 DD step 14051999 load imb.: force 20.6% Step Time Lambda 14052000 281040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07111e+03 1.23538e+04 3.47433e+01 7.18813e+01 -9.12341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41093e+04 -1.51927e+04 -1.25005e+05 3.17367e+04 -9.32679e+04 Temperature Pressure (bar) Constr. rmsd 3.03577e+02 -1.56470e+01 2.01167e-04 DD step 14052499 load imb.: force 18.3% Step Time Lambda 14052500 281050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02142e+03 1.22181e+04 3.75589e+01 4.76085e+01 -9.08857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51824e+04 -1.51626e+04 -1.25906e+05 3.15592e+04 -9.43468e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 1.45067e+02 2.01398e-04 DD step 14052999 load imb.: force 19.4% Step Time Lambda 14053000 281060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94533e+03 1.21890e+04 3.02032e+01 5.47610e+01 -9.17912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47558e+04 -1.51162e+04 -1.26444e+05 3.14223e+04 -9.50216e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -4.87415e+01 1.94965e-04 DD step 14053499 load imb.: force 16.9% Step Time Lambda 14053500 281070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07483e+03 1.21926e+04 5.52310e+01 6.52397e+01 -9.11889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45904e+04 -1.52315e+04 -1.25623e+05 3.21158e+04 -9.35071e+04 Temperature Pressure (bar) Constr. rmsd 3.07203e+02 -6.93065e+01 1.98701e-04 DD step 14053999 load imb.: force 19.6% Step Time Lambda 14054000 281080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15342e+03 1.21318e+04 3.38188e+01 7.97263e+01 -9.09824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47041e+04 -1.51546e+04 -1.25442e+05 3.14295e+04 -9.40129e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 2.97115e+01 1.89214e-04 DD step 14054499 load imb.: force 15.9% Step Time Lambda 14054500 281090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00377e+03 1.21766e+04 3.41097e+01 5.90201e+01 -9.12994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41985e+04 -1.51807e+04 -1.25405e+05 3.16949e+04 -9.37102e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 5.36265e+01 2.07315e-04 DD step 14054999 load imb.: force 20.4% Step Time Lambda 14055000 281100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25829e+03 1.22235e+04 3.46323e+01 5.40422e+01 -9.14097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49683e+04 -1.53621e+04 -1.26170e+05 3.12819e+04 -9.48878e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 3.82636e+00 2.06968e-04 DD step 14055499 load imb.: force 18.8% Step Time Lambda 14055500 281110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20683e+03 1.19988e+04 4.55409e+01 7.31615e+01 -9.10563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50451e+04 -1.53645e+04 -1.26142e+05 3.14475e+04 -9.46941e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 -4.03155e+01 1.93733e-04 DD step 14055999 load imb.: force 18.2% Step Time Lambda 14056000 281120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21068e+03 1.23117e+04 3.34681e+01 6.85862e+01 -9.15616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55836e+04 -1.53079e+04 -1.26829e+05 3.08729e+04 -9.59557e+04 Temperature Pressure (bar) Constr. rmsd 2.95314e+02 5.37249e+01 1.91859e-04 DD step 14056499 load imb.: force 21.3% Step Time Lambda 14056500 281130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20783e+03 1.20598e+04 3.57996e+01 4.76584e+01 -9.11646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46895e+04 -1.51938e+04 -1.25697e+05 3.12660e+04 -9.44308e+04 Temperature Pressure (bar) Constr. rmsd 2.99075e+02 -1.05754e+01 1.98445e-04 DD step 14056999 load imb.: force 19.3% Step Time Lambda 14057000 281140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09122e+03 1.20841e+04 3.65949e+01 7.07508e+01 -9.10065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48022e+04 -1.52063e+04 -1.25732e+05 3.14466e+04 -9.42858e+04 Temperature Pressure (bar) Constr. rmsd 3.00802e+02 1.23027e+01 2.00329e-04 DD step 14057499 load imb.: force 18.2% Step Time Lambda 14057500 281150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08507e+03 1.24084e+04 3.93856e+01 6.95425e+01 -9.07103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52820e+04 -1.53485e+04 -1.25738e+05 3.11229e+04 -9.46155e+04 Temperature Pressure (bar) Constr. rmsd 2.97705e+02 -4.19107e+00 2.02409e-04 DD step 14057999 load imb.: force 21.9% Step Time Lambda 14058000 281160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94269e+03 1.23444e+04 4.12601e+01 3.89589e+01 -9.07965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47694e+04 -1.52671e+04 -1.25466e+05 3.10274e+04 -9.44383e+04 Temperature Pressure (bar) Constr. rmsd 2.96792e+02 2.51643e+01 1.97784e-04 DD step 14058499 load imb.: force 23.2% Step Time Lambda 14058500 281170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00351e+03 1.24116e+04 3.25712e+01 7.14276e+01 -9.13976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47565e+04 -1.52764e+04 -1.25911e+05 3.13764e+04 -9.45350e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 -1.61215e+01 1.98888e-04 DD step 14058999 load imb.: force 17.1% Step Time Lambda 14059000 281180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04615e+03 1.26761e+04 2.36129e+01 6.16600e+01 -9.10569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56486e+04 -1.54538e+04 -1.26352e+05 3.15610e+04 -9.47907e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 1.23336e+02 1.97283e-04 DD step 14059499 load imb.: force 18.9% Step Time Lambda 14059500 281190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01443e+03 1.22673e+04 2.29511e+01 5.35864e+01 -9.11147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46940e+04 -1.50811e+04 -1.25532e+05 3.12679e+04 -9.42636e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 -2.90099e+01 2.05325e-04 DD step 14059999 load imb.: force 18.7% Step Time Lambda 14060000 281200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92343e+03 1.21981e+04 3.47853e+01 7.29189e+01 -9.07535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45166e+04 -1.52115e+04 -1.25252e+05 3.09776e+04 -9.42748e+04 Temperature Pressure (bar) Constr. rmsd 2.96316e+02 1.81244e+01 2.01645e-04 DD step 14060499 load imb.: force 21.5% Step Time Lambda 14060500 281210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24316e+03 1.22848e+04 4.80598e+01 5.05385e+01 -9.13587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51476e+04 -1.52827e+04 -1.26162e+05 3.11604e+04 -9.50021e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 6.49383e+01 1.92873e-04 DD step 14060999 load imb.: force 18.4% Step Time Lambda 14061000 281220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30073e+03 1.21900e+04 2.53611e+01 5.44749e+01 -9.12913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48676e+04 -1.52844e+04 -1.25873e+05 3.16177e+04 -9.42551e+04 Temperature Pressure (bar) Constr. rmsd 3.02439e+02 -3.58125e+01 1.92652e-04 DD step 14061499 load imb.: force 17.2% Step Time Lambda 14061500 281230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11165e+03 1.22473e+04 2.12150e+01 4.33590e+01 -9.15966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48236e+04 -1.51553e+04 -1.26152e+05 3.12075e+04 -9.49444e+04 Temperature Pressure (bar) Constr. rmsd 2.98515e+02 -3.55872e+01 1.87409e-04 DD step 14061999 load imb.: force 18.1% Step Time Lambda 14062000 281240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14947e+03 1.23804e+04 4.88897e+01 5.36181e+01 -9.10710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53511e+04 -1.53482e+04 -1.26138e+05 3.11005e+04 -9.50375e+04 Temperature Pressure (bar) Constr. rmsd 2.97491e+02 1.38082e+01 2.00621e-04 DD step 14062499 load imb.: force 22.6% Step Time Lambda 14062500 281250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08558e+03 1.22718e+04 3.19650e+01 6.29078e+01 -9.15544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44928e+04 -1.52669e+04 -1.25862e+05 3.16234e+04 -9.42384e+04 Temperature Pressure (bar) Constr. rmsd 3.02494e+02 1.19578e+01 1.98273e-04 DD step 14062999 load imb.: force 17.8% Step Time Lambda 14063000 281260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33605e+03 1.22427e+04 4.72017e+01 4.91211e+01 -9.09650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54498e+04 -1.53928e+04 -1.26133e+05 3.13345e+04 -9.47981e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 2.13428e+01 2.03852e-04 DD step 14063499 load imb.: force 19.8% Step Time Lambda 14063500 281270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03451e+03 1.21317e+04 3.04645e+01 8.01226e+01 -9.07189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45688e+04 -1.52996e+04 -1.25310e+05 3.15842e+04 -9.37262e+04 Temperature Pressure (bar) Constr. rmsd 3.02118e+02 -8.67047e+01 1.90272e-04 DD step 14063999 load imb.: force 18.5% Step Time Lambda 14064000 281280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12580e+03 1.20886e+04 3.05421e+01 7.68244e+01 -9.14447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44463e+04 -1.51983e+04 -1.25768e+05 3.12288e+04 -9.45388e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 7.15053e+01 1.95872e-04 DD step 14064499 load imb.: force 18.8% Step Time Lambda 14064500 281290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07709e+03 1.24326e+04 3.48541e+01 5.85038e+01 -9.06939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54178e+04 -1.53166e+04 -1.25825e+05 3.13058e+04 -9.45196e+04 Temperature Pressure (bar) Constr. rmsd 2.99455e+02 9.38018e+00 1.96960e-04 DD step 14064999 load imb.: force 19.5% Step Time Lambda 14065000 281300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20845e+03 1.24129e+04 2.45918e+01 7.30168e+01 -9.13357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52381e+04 -1.53340e+04 -1.26189e+05 3.10557e+04 -9.51333e+04 Temperature Pressure (bar) Constr. rmsd 2.97063e+02 2.49779e+01 1.99919e-04 DD step 14065499 load imb.: force 18.6% Step Time Lambda 14065500 281310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25106e+03 1.26578e+04 3.39717e+01 4.40683e+01 -9.12138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56653e+04 -1.54848e+04 -1.26377e+05 3.14791e+04 -9.48980e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 2.34899e+01 1.98136e-04 DD step 14065999 load imb.: force 19.8% Step Time Lambda 14066000 281320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00599e+03 1.21414e+04 2.49323e+01 5.31166e+01 -9.15384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44697e+04 -1.52102e+04 -1.25993e+05 3.17448e+04 -9.42482e+04 Temperature Pressure (bar) Constr. rmsd 3.03654e+02 1.45668e+01 1.90306e-04 DD step 14066499 load imb.: force 22.2% Step Time Lambda 14066500 281330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12303e+03 1.24177e+04 2.12518e+01 5.99757e+01 -9.15045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45948e+04 -1.53035e+04 -1.25781e+05 3.13437e+04 -9.44371e+04 Temperature Pressure (bar) Constr. rmsd 2.99818e+02 -1.14341e+02 2.07707e-04 DD step 14066999 load imb.: force 20.1% Step Time Lambda 14067000 281340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13260e+03 1.23010e+04 6.77538e+01 5.50227e+01 -9.11874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43738e+04 -1.52246e+04 -1.25229e+05 3.13359e+04 -9.38935e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 6.45895e+01 1.98799e-04 DD step 14067499 load imb.: force 19.2% Step Time Lambda 14067500 281350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12694e+03 1.23714e+04 4.16547e+01 4.44411e+01 -9.08056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55761e+04 -1.53698e+04 -1.26167e+05 3.17124e+04 -9.44546e+04 Temperature Pressure (bar) Constr. rmsd 3.03345e+02 4.22675e+01 1.98168e-04 DD step 14067999 load imb.: force 20.1% Step Time Lambda 14068000 281360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05956e+03 1.22727e+04 3.98233e+01 5.13707e+01 -9.13716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56098e+04 -1.53938e+04 -1.26952e+05 3.12345e+04 -9.57172e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 7.45044e+01 1.93196e-04 DD step 14068499 load imb.: force 21.4% Step Time Lambda 14068500 281370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09807e+03 1.22852e+04 5.47596e+01 5.73074e+01 -9.11364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52856e+04 -1.52973e+04 -1.26224e+05 3.13924e+04 -9.48317e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 6.05458e+01 1.97524e-04 DD step 14068999 load imb.: force 18.5% Step Time Lambda 14069000 281380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05374e+03 1.23572e+04 3.27249e+01 5.69565e+01 -9.08078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50086e+04 -1.52059e+04 -1.25522e+05 3.15988e+04 -9.39228e+04 Temperature Pressure (bar) Constr. rmsd 3.02258e+02 3.49256e+01 2.01441e-04 DD step 14069499 load imb.: force 18.8% Step Time Lambda 14069500 281390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11469e+03 1.23658e+04 3.15415e+01 6.99367e+01 -9.13137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44776e+04 -1.52023e+04 -1.25412e+05 3.16028e+04 -9.38088e+04 Temperature Pressure (bar) Constr. rmsd 3.02296e+02 -6.09031e+01 1.92129e-04 DD step 14069999 load imb.: force 20.4% Step Time Lambda 14070000 281400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00442e+03 1.23319e+04 3.11107e+01 7.74807e+01 -9.10972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52602e+04 -1.52491e+04 -1.26162e+05 3.14711e+04 -9.46906e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 -5.74573e+01 1.87291e-04 DD step 14070499 load imb.: force 19.0% Step Time Lambda 14070500 281410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97901e+03 1.23157e+04 4.85159e+01 6.92639e+01 -9.08257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49558e+04 -1.51184e+04 -1.25487e+05 3.14017e+04 -9.40857e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 5.78146e+01 2.09350e-04 DD step 14070999 load imb.: force 20.4% Step Time Lambda 14071000 281420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98280e+03 1.21953e+04 3.07076e+01 6.47278e+01 -9.07128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45161e+04 -1.51581e+04 -1.25113e+05 3.09439e+04 -9.41695e+04 Temperature Pressure (bar) Constr. rmsd 2.95994e+02 3.09526e+01 1.92190e-04 DD step 14071499 load imb.: force 16.6% Step Time Lambda 14071500 281430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06521e+03 1.21903e+04 3.74667e+01 6.52084e+01 -9.14323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43361e+04 -1.52279e+04 -1.25638e+05 3.09375e+04 -9.47006e+04 Temperature Pressure (bar) Constr. rmsd 2.95932e+02 -6.55347e+00 2.08443e-04 DD step 14071999 load imb.: force 19.9% Step Time Lambda 14072000 281440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03820e+03 1.20185e+04 5.00457e+01 6.01088e+01 -9.08344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53286e+04 -1.51513e+04 -1.26147e+05 3.12267e+04 -9.49206e+04 Temperature Pressure (bar) Constr. rmsd 2.98699e+02 1.31547e+02 1.97594e-04 DD step 14072499 load imb.: force 22.5% Step Time Lambda 14072500 281450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84958e+03 1.23217e+04 4.11722e+01 7.33302e+01 -9.13506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49913e+04 -1.52465e+04 -1.26303e+05 3.11593e+04 -9.51433e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 -5.05930e+01 1.93906e-04 DD step 14072999 load imb.: force 20.1% Step Time Lambda 14073000 281460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06785e+03 1.21488e+04 4.08084e+01 5.59218e+01 -9.11917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48170e+04 -1.51957e+04 -1.25891e+05 3.10182e+04 -9.48728e+04 Temperature Pressure (bar) Constr. rmsd 2.96704e+02 3.60239e+01 1.89968e-04 DD step 14073499 load imb.: force 18.2% Step Time Lambda 14073500 281470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24618e+03 1.24513e+04 3.13684e+01 7.77558e+01 -9.09295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51207e+04 -1.53842e+04 -1.25628e+05 3.11349e+04 -9.44928e+04 Temperature Pressure (bar) Constr. rmsd 2.97820e+02 6.19496e+00 1.84954e-04 DD step 14073999 load imb.: force 18.0% Step Time Lambda 14074000 281480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04910e+03 1.19169e+04 3.05587e+01 4.25593e+01 -9.09722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41329e+04 -1.51025e+04 -1.25168e+05 3.12606e+04 -9.39079e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 1.35981e+01 1.85662e-04 DD step 14074499 load imb.: force 22.4% Step Time Lambda 14074500 281490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18957e+03 1.21047e+04 4.47384e+01 6.81068e+01 -9.08056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44220e+04 -1.52105e+04 -1.25031e+05 3.11169e+04 -9.39141e+04 Temperature Pressure (bar) Constr. rmsd 2.97649e+02 -2.40350e+01 2.01878e-04 DD step 14074999 load imb.: force 17.6% Step Time Lambda 14075000 281500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10905e+03 1.22674e+04 3.61307e+01 9.15316e+01 -9.15205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45458e+04 -1.52089e+04 -1.25771e+05 3.10441e+04 -9.47270e+04 Temperature Pressure (bar) Constr. rmsd 2.96952e+02 -1.39274e+01 2.04075e-04 DD step 14075499 load imb.: force 21.2% Step Time Lambda 14075500 281510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00524e+03 1.22677e+04 3.12667e+01 6.75971e+01 -9.13929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46259e+04 -1.52838e+04 -1.25931e+05 3.21246e+04 -9.38062e+04 Temperature Pressure (bar) Constr. rmsd 3.07287e+02 1.35878e+01 2.05067e-04 DD step 14075999 load imb.: force 19.4% Step Time Lambda 14076000 281520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93204e+03 1.19072e+04 2.90984e+01 6.10351e+01 -9.06598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44346e+04 -1.50767e+04 -1.25242e+05 3.14215e+04 -9.38201e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 3.34464e+01 1.78513e-04 DD step 14076499 load imb.: force 18.4% Step Time Lambda 14076500 281530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19025e+03 1.24884e+04 3.12801e+01 5.12868e+01 -9.06732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51054e+04 -1.53382e+04 -1.25356e+05 3.11732e+04 -9.41824e+04 Temperature Pressure (bar) Constr. rmsd 2.98187e+02 -1.36169e+01 2.03007e-04 DD step 14076999 load imb.: force 19.4% Step Time Lambda 14077000 281540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03372e+03 1.21787e+04 4.04552e+01 5.91336e+01 -9.10538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40896e+04 -1.52519e+04 -1.25083e+05 3.14627e+04 -9.36206e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 8.40797e+00 1.98529e-04 DD step 14077499 load imb.: force 18.5% Step Time Lambda 14077500 281550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00663e+03 1.23443e+04 4.87711e+01 7.89131e+01 -9.11826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49276e+04 -1.51373e+04 -1.25769e+05 3.16285e+04 -9.41404e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 -8.38264e+01 2.13478e-04 DD step 14077999 load imb.: force 17.6% Step Time Lambda 14078000 281560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92414e+03 1.24232e+04 4.93515e+01 6.17263e+01 -9.15079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56600e+04 -1.53015e+04 -1.27011e+05 3.12629e+04 -9.57480e+04 Temperature Pressure (bar) Constr. rmsd 2.99045e+02 -3.10693e+01 1.94176e-04 DD step 14078499 load imb.: force 18.5% Step Time Lambda 14078500 281570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24948e+03 1.25396e+04 3.96996e+01 7.65441e+01 -9.07651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48380e+04 -1.54858e+04 -1.25184e+05 3.14291e+04 -9.37545e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 -2.38112e+01 1.95682e-04 DD step 14078999 load imb.: force 17.5% Step Time Lambda 14079000 281580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04482e+03 1.23554e+04 4.92589e+01 4.63107e+01 -9.13194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48505e+04 -1.52044e+04 -1.25879e+05 3.14528e+04 -9.44257e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 -3.60461e+01 1.96250e-04 DD step 14079499 load imb.: force 18.9% Step Time Lambda 14079500 281590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06283e+03 1.23156e+04 3.88135e+01 4.55013e+01 -9.12434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51366e+04 -1.54166e+04 -1.26334e+05 3.10125e+04 -9.53214e+04 Temperature Pressure (bar) Constr. rmsd 2.96650e+02 5.52897e+01 1.93218e-04 DD step 14079999 load imb.: force 20.6% Step Time Lambda 14080000 281600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22851e+03 1.23929e+04 5.55394e+01 5.46863e+01 -9.15971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47910e+04 -1.53492e+04 -1.26006e+05 3.14748e+04 -9.45308e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 -5.52636e+01 1.95264e-04 DD step 14080499 load imb.: force 22.1% Step Time Lambda 14080500 281610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02385e+03 1.22486e+04 3.83295e+01 6.16388e+01 -9.16003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45373e+04 -1.52589e+04 -1.26024e+05 3.15342e+04 -9.44897e+04 Temperature Pressure (bar) Constr. rmsd 3.01640e+02 -2.37672e+00 1.84576e-04 DD step 14080999 load imb.: force 18.5% Step Time Lambda 14081000 281620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17055e+03 1.22343e+04 5.01462e+01 5.30355e+01 -9.13624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43224e+04 -1.53446e+04 -1.25521e+05 3.15494e+04 -9.39719e+04 Temperature Pressure (bar) Constr. rmsd 3.01786e+02 -7.59084e+01 1.94686e-04 DD step 14081499 load imb.: force 22.3% Step Time Lambda 14081500 281630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95867e+03 1.23045e+04 4.84822e+01 6.44112e+01 -9.04556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51574e+04 -1.53698e+04 -1.25607e+05 3.12098e+04 -9.43969e+04 Temperature Pressure (bar) Constr. rmsd 2.98537e+02 7.45462e+01 1.91790e-04 DD step 14081999 load imb.: force 19.7% Step Time Lambda 14082000 281640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04703e+03 1.22307e+04 4.24448e+01 4.35547e+01 -9.11546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49613e+04 -1.53480e+04 -1.26100e+05 3.11977e+04 -9.49025e+04 Temperature Pressure (bar) Constr. rmsd 2.98421e+02 1.86189e+01 2.01974e-04 DD step 14082499 load imb.: force 19.0% Step Time Lambda 14082500 281650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27105e+03 1.20765e+04 2.82322e+01 7.12532e+01 -9.11665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44496e+04 -1.51690e+04 -1.25338e+05 3.11552e+04 -9.41828e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 3.70599e+01 1.92232e-04 DD step 14082999 load imb.: force 17.6% Step Time Lambda 14083000 281660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22962e+03 1.23074e+04 3.39989e+01 4.65416e+01 -9.10431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51612e+04 -1.53890e+04 -1.25976e+05 3.10877e+04 -9.48880e+04 Temperature Pressure (bar) Constr. rmsd 2.97369e+02 3.14552e+01 2.02138e-04 DD step 14083499 load imb.: force 21.6% Step Time Lambda 14083500 281670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99863e+03 1.20850e+04 4.37542e+01 6.86352e+01 -9.13344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45602e+04 -1.52025e+04 -1.25901e+05 3.09933e+04 -9.49078e+04 Temperature Pressure (bar) Constr. rmsd 2.96466e+02 -5.11066e+01 1.86048e-04 DD step 14083999 load imb.: force 24.4% Step Time Lambda 14084000 281680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98635e+03 1.22651e+04 2.66587e+01 7.05923e+01 -9.13537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46097e+04 -1.53216e+04 -1.25936e+05 3.12190e+04 -9.47173e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 -1.72338e+01 1.99909e-04 DD step 14084499 load imb.: force 20.7% Step Time Lambda 14084500 281690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89156e+03 1.22123e+04 2.87340e+01 5.83465e+01 -9.07432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48996e+04 -1.51349e+04 -1.25587e+05 3.12404e+04 -9.43464e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 1.10801e+02 1.90931e-04 DD step 14084999 load imb.: force 21.6% Step Time Lambda 14085000 281700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92910e+03 1.23132e+04 3.64871e+01 5.86813e+01 -9.10821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45385e+04 -1.51918e+04 -1.25475e+05 3.14235e+04 -9.40513e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 5.20922e+01 1.90234e-04 DD step 14085499 load imb.: force 18.8% Step Time Lambda 14085500 281710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06961e+03 1.23125e+04 3.22133e+01 4.27396e+01 -9.10805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43665e+04 -1.51269e+04 -1.25117e+05 3.11161e+04 -9.40007e+04 Temperature Pressure (bar) Constr. rmsd 2.97641e+02 3.16911e+01 1.97872e-04 DD step 14085999 load imb.: force 20.3% Step Time Lambda 14086000 281720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02963e+03 1.20527e+04 3.69115e+01 5.48003e+01 -9.09394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45064e+04 -1.50776e+04 -1.25349e+05 3.17896e+04 -9.35597e+04 Temperature Pressure (bar) Constr. rmsd 3.04083e+02 1.30589e+01 1.96632e-04 DD step 14086499 load imb.: force 17.3% Step Time Lambda 14086500 281730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97241e+03 1.20718e+04 2.88938e+01 6.10809e+01 -9.12974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43883e+04 -1.51611e+04 -1.25713e+05 3.13023e+04 -9.44102e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 6.85675e+01 1.98030e-04 DD step 14086999 load imb.: force 18.2% Step Time Lambda 14087000 281740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03671e+03 1.21761e+04 2.94836e+01 6.17103e+01 -9.16677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40449e+04 -1.52301e+04 -1.25639e+05 3.17029e+04 -9.39358e+04 Temperature Pressure (bar) Constr. rmsd 3.03254e+02 -7.98806e+01 1.90027e-04 DD step 14087499 load imb.: force 20.1% Step Time Lambda 14087500 281750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19316e+03 1.21965e+04 3.79346e+01 5.92179e+01 -9.06311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49649e+04 -1.52343e+04 -1.25344e+05 3.16825e+04 -9.36610e+04 Temperature Pressure (bar) Constr. rmsd 3.03059e+02 2.92027e+01 2.05757e-04 DD step 14087999 load imb.: force 18.2% Step Time Lambda 14088000 281760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09786e+03 1.24107e+04 5.71465e+01 5.36916e+01 -9.10579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48951e+04 -1.53255e+04 -1.25659e+05 3.12711e+04 -9.43879e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 3.36902e+01 1.91844e-04 DD step 14088499 load imb.: force 26.4% Step Time Lambda 14088500 281770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10178e+03 1.21713e+04 5.50654e+01 6.18930e+01 -9.10845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50849e+04 -1.52237e+04 -1.26003e+05 3.14756e+04 -9.45276e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 1.41821e+01 1.96294e-04 DD step 14088999 load imb.: force 21.6% Step Time Lambda 14089000 281780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12445e+03 1.23623e+04 3.96399e+01 5.76502e+01 -9.14043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46526e+04 -1.54225e+04 -1.25895e+05 3.16734e+04 -9.42219e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 -2.45779e+01 2.00181e-04 DD step 14089499 load imb.: force 18.4% Step Time Lambda 14089500 281790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99832e+03 1.23242e+04 4.27274e+01 5.51963e+01 -9.13026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47487e+04 -1.53766e+04 -1.26007e+05 3.11523e+04 -9.48551e+04 Temperature Pressure (bar) Constr. rmsd 2.97987e+02 -7.09679e+01 1.90401e-04 DD step 14089999 load imb.: force 18.3% Step Time Lambda 14090000 281800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14019e+03 1.24990e+04 4.96505e+01 5.64839e+01 -9.12382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53541e+04 -1.54347e+04 -1.26282e+05 3.12998e+04 -9.49818e+04 Temperature Pressure (bar) Constr. rmsd 2.99398e+02 -5.16880e+01 1.85954e-04 DD step 14090499 load imb.: force 19.4% Step Time Lambda 14090500 281810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03608e+03 1.24445e+04 5.01496e+01 4.62926e+01 -9.12063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47417e+04 -1.52850e+04 -1.25656e+05 3.12204e+04 -9.44356e+04 Temperature Pressure (bar) Constr. rmsd 2.98638e+02 -3.19089e+01 1.94139e-04 DD step 14090999 load imb.: force 18.1% Step Time Lambda 14091000 281820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91091e+03 1.22724e+04 3.76525e+01 8.07788e+01 -9.05453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46920e+04 -1.51873e+04 -1.25123e+05 3.16886e+04 -9.34343e+04 Temperature Pressure (bar) Constr. rmsd 3.03116e+02 -9.62006e+00 1.94542e-04 DD step 14091499 load imb.: force 22.2% Step Time Lambda 14091500 281830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00481e+03 1.21132e+04 4.09374e+01 6.53182e+01 -9.10517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44797e+04 -1.53125e+04 -1.25620e+05 3.13144e+04 -9.43053e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 1.66696e+02 1.97479e-04 DD step 14091999 load imb.: force 19.0% Step Time Lambda 14092000 281840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11719e+03 1.23119e+04 3.17426e+01 5.33579e+01 -9.09405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55394e+04 -1.54549e+04 -1.26421e+05 3.11191e+04 -9.53015e+04 Temperature Pressure (bar) Constr. rmsd 2.97670e+02 6.24838e+01 1.91225e-04 DD step 14092499 load imb.: force 17.7% Step Time Lambda 14092500 281850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07841e+03 1.21980e+04 4.45214e+01 5.48732e+01 -9.06423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49657e+04 -1.53168e+04 -1.25549e+05 3.11477e+04 -9.44012e+04 Temperature Pressure (bar) Constr. rmsd 2.97943e+02 8.48170e+00 1.86216e-04 DD step 14092999 load imb.: force 18.9% Step Time Lambda 14093000 281860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10901e+03 1.23884e+04 4.05604e+01 6.35349e+01 -9.09931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54855e+04 -1.54017e+04 -1.26279e+05 3.11077e+04 -9.51711e+04 Temperature Pressure (bar) Constr. rmsd 2.97560e+02 -3.18661e+00 1.97570e-04 DD step 14093499 load imb.: force 24.2% Step Time Lambda 14093500 281870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93270e+03 1.22034e+04 2.89415e+01 7.46467e+01 -9.09842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47121e+04 -1.51667e+04 -1.25623e+05 3.13900e+04 -9.42332e+04 Temperature Pressure (bar) Constr. rmsd 3.00261e+02 -2.56408e+01 2.01415e-04 DD step 14093999 load imb.: force 17.6% Step Time Lambda 14094000 281880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18533e+03 1.24207e+04 3.48215e+01 5.03774e+01 -9.13533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52616e+04 -1.55324e+04 -1.26456e+05 3.16499e+04 -9.48061e+04 Temperature Pressure (bar) Constr. rmsd 3.02747e+02 8.62454e+00 1.98205e-04 DD step 14094499 load imb.: force 23.0% Step Time Lambda 14094500 281890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12973e+03 1.26188e+04 4.18132e+01 5.81271e+01 -9.05171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50754e+04 -1.55568e+04 -1.25301e+05 3.15721e+04 -9.37288e+04 Temperature Pressure (bar) Constr. rmsd 3.02003e+02 8.94774e+01 2.00733e-04 DD step 14094999 load imb.: force 19.6% Step Time Lambda 14095000 281900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98594e+03 1.22648e+04 4.56215e+01 4.58065e+01 -9.10406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46761e+04 -1.51328e+04 -1.25507e+05 3.13152e+04 -9.41922e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 2.99212e+00 1.99613e-04 DD step 14095499 load imb.: force 19.2% Step Time Lambda 14095500 281910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10322e+03 1.22804e+04 5.77058e+01 5.57435e+01 -9.08064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50238e+04 -1.52560e+04 -1.25589e+05 3.11557e+04 -9.44334e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 -3.24230e+01 1.88192e-04 DD step 14095999 load imb.: force 17.2% Step Time Lambda 14096000 281920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19226e+03 1.21999e+04 5.60074e+01 5.63230e+01 -9.07732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48301e+04 -1.52942e+04 -1.25393e+05 3.13631e+04 -9.40300e+04 Temperature Pressure (bar) Constr. rmsd 3.00003e+02 -1.46640e+01 1.97766e-04 DD step 14096499 load imb.: force 17.8% Step Time Lambda 14096500 281930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90730e+03 1.22443e+04 4.80734e+01 5.27119e+01 -9.07152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45181e+04 -1.51234e+04 -1.25104e+05 3.11699e+04 -9.39344e+04 Temperature Pressure (bar) Constr. rmsd 2.98155e+02 -4.95341e-01 2.02689e-04 DD step 14096999 load imb.: force 21.5% Step Time Lambda 14097000 281940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01483e+03 1.23146e+04 3.65830e+01 5.12907e+01 -9.11064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41907e+04 -1.50901e+04 -1.24970e+05 3.10823e+04 -9.38876e+04 Temperature Pressure (bar) Constr. rmsd 2.97317e+02 -5.25989e+01 1.95284e-04 DD step 14097499 load imb.: force 19.1% Step Time Lambda 14097500 281950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17084e+03 1.25368e+04 4.36978e+01 9.01880e+01 -9.11293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44962e+04 -1.54235e+04 -1.25207e+05 3.12170e+04 -9.39904e+04 Temperature Pressure (bar) Constr. rmsd 2.98606e+02 -3.21962e+01 1.81926e-04 DD step 14097999 load imb.: force 22.0% Step Time Lambda 14098000 281960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05431e+03 1.22671e+04 3.76600e+01 1.05406e+02 -9.12042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45986e+04 -1.52942e+04 -1.25633e+05 3.18853e+04 -9.37472e+04 Temperature Pressure (bar) Constr. rmsd 3.04999e+02 -6.14487e+01 1.99345e-04 DD step 14098499 load imb.: force 20.8% Step Time Lambda 14098500 281970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15026e+03 1.22982e+04 4.42281e+01 5.61101e+01 -9.11523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50917e+04 -1.52239e+04 -1.25919e+05 3.08214e+04 -9.50978e+04 Temperature Pressure (bar) Constr. rmsd 2.94821e+02 -4.29664e+00 1.97252e-04 DD step 14098999 load imb.: force 18.5% Step Time Lambda 14099000 281980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15792e+03 1.24846e+04 3.56299e+01 4.29930e+01 -9.12297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48976e+04 -1.54469e+04 -1.25853e+05 3.16488e+04 -9.42042e+04 Temperature Pressure (bar) Constr. rmsd 3.02736e+02 -7.68137e+00 1.94984e-04 DD step 14099499 load imb.: force 25.6% Step Time Lambda 14099500 281990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98259e+03 1.24066e+04 5.24024e+01 4.97019e+01 -9.09464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54558e+04 -1.52936e+04 -1.26205e+05 3.13390e+04 -9.48655e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 5.62074e+01 2.08338e-04 DD step 14099999 load imb.: force 18.9% Step Time Lambda 14100000 282000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20480e+03 1.23408e+04 5.11545e+01 9.03973e+01 -9.12752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43407e+04 -1.53572e+04 -1.25286e+05 3.13492e+04 -9.39367e+04 Temperature Pressure (bar) Constr. rmsd 2.99870e+02 -4.44496e+01 1.86451e-04 DD step 14100499 load imb.: force 20.5% Step Time Lambda 14100500 282010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90677e+03 1.24701e+04 2.97336e+01 6.50341e+01 -9.02534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49075e+04 -1.53470e+04 -1.25036e+05 3.10677e+04 -9.39685e+04 Temperature Pressure (bar) Constr. rmsd 2.97178e+02 2.16259e+01 2.06679e-04 DD step 14100999 load imb.: force 22.0% Step Time Lambda 14101000 282020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16483e+03 1.21731e+04 5.41806e+01 6.49495e+01 -9.12221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46504e+04 -1.52972e+04 -1.25713e+05 3.20432e+04 -9.36694e+04 Temperature Pressure (bar) Constr. rmsd 3.06509e+02 -4.06048e+01 2.02363e-04 DD step 14101499 load imb.: force 18.8% Step Time Lambda 14101500 282030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02929e+03 1.21645e+04 5.22832e+01 6.49205e+01 -9.11986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45405e+04 -1.51666e+04 -1.25595e+05 3.13376e+04 -9.42571e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 6.19789e+01 1.92917e-04 DD step 14101999 load imb.: force 21.2% Step Time Lambda 14102000 282040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21346e+03 1.22956e+04 3.99495e+01 5.46498e+01 -9.10406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48362e+04 -1.53182e+04 -1.25591e+05 3.14706e+04 -9.41207e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 -1.31521e+01 2.09903e-04 DD step 14102499 load imb.: force 21.5% Step Time Lambda 14102500 282050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95665e+03 1.22061e+04 3.67133e+01 5.32022e+01 -9.08209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49231e+04 -1.52750e+04 -1.25766e+05 3.12837e+04 -9.44827e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 1.07273e+02 1.98880e-04 DD step 14102999 load imb.: force 19.1% Step Time Lambda 14103000 282060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97564e+03 1.21237e+04 3.54626e+01 5.39446e+01 -9.14537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47671e+04 -1.53140e+04 -1.26346e+05 3.16800e+04 -9.46660e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 -2.07456e+01 2.05068e-04 DD step 14103499 load imb.: force 18.8% Step Time Lambda 14103500 282070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04879e+03 1.21835e+04 4.10975e+01 6.47632e+01 -9.09646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44247e+04 -1.52312e+04 -1.25282e+05 3.13581e+04 -9.39244e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 6.31967e+01 1.86414e-04 DD step 14103999 load imb.: force 18.7% Step Time Lambda 14104000 282080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77721e+03 1.22362e+04 3.55625e+01 5.21175e+01 -9.07355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51510e+04 -1.52082e+04 -1.25994e+05 3.12432e+04 -9.47505e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 6.71439e+01 1.98043e-04 DD step 14104499 load imb.: force 18.6% Step Time Lambda 14104500 282090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90714e+03 1.20364e+04 3.36136e+01 6.25478e+01 -9.08024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44418e+04 -1.50103e+04 -1.25215e+05 3.18821e+04 -9.33327e+04 Temperature Pressure (bar) Constr. rmsd 3.04968e+02 -2.37535e+01 2.06549e-04 DD step 14104999 load imb.: force 20.7% Step Time Lambda 14105000 282100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95273e+03 1.20939e+04 5.22659e+01 5.17488e+01 -9.13205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44098e+04 -1.52229e+04 -1.25803e+05 3.15162e+04 -9.42863e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 -5.63336e+01 1.91065e-04 DD step 14105499 load imb.: force 18.2% Step Time Lambda 14105500 282110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16779e+03 1.23599e+04 4.94040e+01 6.11743e+01 -9.11870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51801e+04 -1.54264e+04 -1.26155e+05 3.20046e+04 -9.41507e+04 Temperature Pressure (bar) Constr. rmsd 3.06139e+02 3.83104e+01 2.02844e-04 DD step 14105999 load imb.: force 16.9% Step Time Lambda 14106000 282120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02799e+03 1.22561e+04 3.33125e+01 6.98028e+01 -9.07625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50773e+04 -1.53407e+04 -1.25793e+05 3.12033e+04 -9.45900e+04 Temperature Pressure (bar) Constr. rmsd 2.98475e+02 7.66907e+00 2.03965e-04 DD step 14106499 load imb.: force 18.7% Step Time Lambda 14106500 282130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96149e+03 1.21004e+04 3.23358e+01 5.13768e+01 -9.03792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49576e+04 -1.52197e+04 -1.25411e+05 3.10349e+04 -9.43760e+04 Temperature Pressure (bar) Constr. rmsd 2.96864e+02 5.05283e+01 1.96149e-04 DD step 14106999 load imb.: force 19.4% Step Time Lambda 14107000 282140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00375e+03 1.22592e+04 4.52856e+01 6.14663e+01 -9.10784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51005e+04 -1.52395e+04 -1.26049e+05 3.11022e+04 -9.49464e+04 Temperature Pressure (bar) Constr. rmsd 2.97508e+02 -8.98647e+00 1.98743e-04 DD step 14107499 load imb.: force 19.5% Step Time Lambda 14107500 282150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95161e+03 1.21592e+04 3.07627e+01 5.98202e+01 -9.12639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46022e+04 -1.50786e+04 -1.25743e+05 3.11345e+04 -9.46088e+04 Temperature Pressure (bar) Constr. rmsd 2.97817e+02 -7.59325e+01 2.02406e-04 DD step 14107999 load imb.: force 19.6% Step Time Lambda 14108000 282160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07193e+03 1.23183e+04 2.28995e+01 5.62745e+01 -9.12052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44289e+04 -1.53105e+04 -1.25475e+05 3.17622e+04 -9.37130e+04 Temperature Pressure (bar) Constr. rmsd 3.03821e+02 1.13525e+01 2.03154e-04 DD step 14108499 load imb.: force 19.9% Step Time Lambda 14108500 282170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16371e+03 1.21444e+04 4.81678e+01 5.33983e+01 -9.07515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49118e+04 -1.52293e+04 -1.25483e+05 3.12928e+04 -9.41902e+04 Temperature Pressure (bar) Constr. rmsd 2.99331e+02 8.48286e+01 1.79106e-04 DD step 14108999 load imb.: force 24.2% Step Time Lambda 14109000 282180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93766e+03 1.23588e+04 3.97744e+01 7.20452e+01 -9.07476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54613e+04 -1.53769e+04 -1.26177e+05 3.18215e+04 -9.43558e+04 Temperature Pressure (bar) Constr. rmsd 3.04388e+02 5.94799e+01 2.09824e-04 DD step 14109499 load imb.: force 19.0% Step Time Lambda 14109500 282190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05469e+03 1.21190e+04 3.77902e+01 5.58625e+01 -9.09774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42829e+04 -1.51240e+04 -1.25117e+05 3.12641e+04 -9.38527e+04 Temperature Pressure (bar) Constr. rmsd 2.99056e+02 7.40812e-01 1.95721e-04 DD step 14109999 load imb.: force 20.0% Step Time Lambda 14110000 282200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15190e+03 1.22264e+04 4.75330e+01 4.59834e+01 -9.09347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49016e+04 -1.52902e+04 -1.25655e+05 3.11026e+04 -9.45521e+04 Temperature Pressure (bar) Constr. rmsd 2.97512e+02 -1.30470e+02 1.81734e-04 DD step 14110499 load imb.: force 17.0% Step Time Lambda 14110500 282210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04858e+03 1.21853e+04 4.53600e+01 5.63295e+01 -9.11384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46164e+04 -1.52944e+04 -1.25714e+05 3.13103e+04 -9.44033e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 5.89768e+00 2.01640e-04 DD step 14110999 load imb.: force 17.5% Step Time Lambda 14111000 282220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11718e+03 1.20985e+04 4.20773e+01 6.18159e+01 -9.05887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52040e+04 -1.52641e+04 -1.25737e+05 3.12684e+04 -9.44688e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 4.84158e+01 2.02727e-04 DD step 14111499 load imb.: force 17.2% Step Time Lambda 14111500 282230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14043e+03 1.22392e+04 4.20053e+01 6.89555e+01 -9.10820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47587e+04 -1.52678e+04 -1.25618e+05 3.16792e+04 -9.39388e+04 Temperature Pressure (bar) Constr. rmsd 3.03027e+02 2.24392e+01 2.00401e-04 DD step 14111999 load imb.: force 18.9% Step Time Lambda 14112000 282240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29305e+03 1.20575e+04 4.98456e+01 5.61768e+01 -9.06744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49156e+04 -1.52397e+04 -1.25373e+05 3.10254e+04 -9.43478e+04 Temperature Pressure (bar) Constr. rmsd 2.96773e+02 1.15814e+02 1.97073e-04 DD step 14112499 load imb.: force 19.5% Step Time Lambda 14112500 282250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25335e+03 1.21771e+04 3.13197e+01 7.18520e+01 -9.13469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50171e+04 -1.53129e+04 -1.26143e+05 3.09496e+04 -9.51937e+04 Temperature Pressure (bar) Constr. rmsd 2.96048e+02 2.59269e+01 1.98118e-04 DD step 14112999 load imb.: force 20.0% Step Time Lambda 14113000 282260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10701e+03 1.20740e+04 2.98451e+01 6.82889e+01 -9.09917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44333e+04 -1.52929e+04 -1.25439e+05 3.13668e+04 -9.40718e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 -1.24841e+01 1.95462e-04 DD step 14113499 load imb.: force 19.3% Step Time Lambda 14113500 282270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06579e+03 1.21809e+04 4.31268e+01 7.62069e+01 -9.09415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43238e+04 -1.52066e+04 -1.25106e+05 3.18012e+04 -9.33046e+04 Temperature Pressure (bar) Constr. rmsd 3.04194e+02 -1.48644e+01 2.01510e-04 DD step 14113999 load imb.: force 19.8% Step Time Lambda 14114000 282280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81191e+03 1.21662e+04 3.57301e+01 6.57738e+01 -9.06594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43803e+04 -1.49909e+04 -1.24951e+05 3.06203e+04 -9.43306e+04 Temperature Pressure (bar) Constr. rmsd 2.92898e+02 -4.17920e+01 1.89376e-04 DD step 14114499 load imb.: force 19.4% Step Time Lambda 14114500 282290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15451e+03 1.23476e+04 3.67514e+01 9.10061e+01 -9.08354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42843e+04 -1.53784e+04 -1.24868e+05 3.17061e+04 -9.31622e+04 Temperature Pressure (bar) Constr. rmsd 3.03284e+02 -6.82721e+01 2.04748e-04 DD step 14114999 load imb.: force 20.0% Step Time Lambda 14115000 282300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99875e+03 1.23398e+04 2.82277e+01 6.45514e+01 -9.10988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42379e+04 -1.51944e+04 -1.25100e+05 3.13301e+04 -9.37696e+04 Temperature Pressure (bar) Constr. rmsd 2.99688e+02 2.70591e+01 1.92394e-04 DD step 14115499 load imb.: force 19.0% Step Time Lambda 14115500 282310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96401e+03 1.22960e+04 6.26068e+01 6.51498e+01 -9.12714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44274e+04 -1.51779e+04 -1.25489e+05 3.13069e+04 -9.41820e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 -1.50325e+01 1.94950e-04 DD step 14115999 load imb.: force 27.1% Step Time Lambda 14116000 282320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09950e+03 1.20152e+04 2.72478e+01 7.02569e+01 -9.07210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41020e+04 -1.49946e+04 -1.24605e+05 3.19158e+04 -9.26895e+04 Temperature Pressure (bar) Constr. rmsd 3.05290e+02 -6.27413e+01 1.92189e-04 DD step 14116499 load imb.: force 20.0% Step Time Lambda 14116500 282330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09862e+03 1.22383e+04 3.10855e+01 5.32689e+01 -9.18438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44039e+04 -1.53058e+04 -1.26132e+05 3.14330e+04 -9.46991e+04 Temperature Pressure (bar) Constr. rmsd 3.00672e+02 -6.19788e+01 1.94591e-04 DD step 14116999 load imb.: force 22.1% Step Time Lambda 14117000 282340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05879e+03 1.21484e+04 4.47010e+01 5.61165e+01 -9.09000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52628e+04 -1.51611e+04 -1.26016e+05 3.16091e+04 -9.44068e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 4.62518e+01 1.82230e-04 DD step 14117499 load imb.: force 23.2% Step Time Lambda 14117500 282350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16417e+03 1.21982e+04 3.09983e+01 7.09076e+01 -9.11939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45761e+04 -1.51879e+04 -1.25494e+05 3.11664e+04 -9.43272e+04 Temperature Pressure (bar) Constr. rmsd 2.98122e+02 4.77387e+01 1.95130e-04 DD step 14117999 load imb.: force 21.6% Step Time Lambda 14118000 282360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00979e+03 1.24903e+04 3.80344e+01 7.86024e+01 -9.10500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50784e+04 -1.52833e+04 -1.25795e+05 3.15362e+04 -9.42587e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 -4.55455e+01 1.99515e-04 DD step 14118499 load imb.: force 21.1% Step Time Lambda 14118500 282370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03790e+03 1.20540e+04 3.48293e+01 7.16119e+01 -9.08471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42326e+04 -1.50786e+04 -1.24960e+05 3.15862e+04 -9.33737e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 4.85542e+01 2.08837e-04 DD step 14118999 load imb.: force 20.7% Step Time Lambda 14119000 282380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92180e+03 1.21509e+04 4.73046e+01 5.18138e+01 -9.14227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45263e+04 -1.50345e+04 -1.25812e+05 3.17254e+04 -9.40862e+04 Temperature Pressure (bar) Constr. rmsd 3.03469e+02 3.98272e+01 1.96127e-04 DD step 14119499 load imb.: force 19.9% Step Time Lambda 14119500 282390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98511e+03 1.22774e+04 2.12807e+01 6.51640e+01 -9.08346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44429e+04 -1.52131e+04 -1.25142e+05 3.08833e+04 -9.42582e+04 Temperature Pressure (bar) Constr. rmsd 2.95414e+02 9.45017e+01 1.87348e-04 DD step 14119999 load imb.: force 19.8% Step Time Lambda 14120000 282400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85555e+03 1.20974e+04 2.94955e+01 5.18576e+01 -9.03029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46438e+04 -1.51440e+04 -1.25056e+05 3.13568e+04 -9.36997e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 5.67193e+01 1.94069e-04 DD step 14120499 load imb.: force 20.7% Step Time Lambda 14120500 282410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12592e+03 1.19710e+04 2.75627e+01 7.05602e+01 -9.05788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48515e+04 -1.51285e+04 -1.25364e+05 3.17490e+04 -9.36148e+04 Temperature Pressure (bar) Constr. rmsd 3.03695e+02 3.58350e+01 1.93969e-04 DD step 14120999 load imb.: force 18.7% Step Time Lambda 14121000 282420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95780e+03 1.21381e+04 3.10750e+01 5.77119e+01 -9.12697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46741e+04 -1.51764e+04 -1.25936e+05 3.16287e+04 -9.43069e+04 Temperature Pressure (bar) Constr. rmsd 3.02544e+02 4.65931e+01 1.94819e-04 DD step 14121499 load imb.: force 19.4% Step Time Lambda 14121500 282430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89107e+03 1.21263e+04 5.25263e+01 5.06296e+01 -9.11461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43799e+04 -1.50619e+04 -1.25467e+05 3.15335e+04 -9.39340e+04 Temperature Pressure (bar) Constr. rmsd 3.01633e+02 -7.82870e+01 2.04596e-04 DD step 14121999 load imb.: force 21.0% Step Time Lambda 14122000 282440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08339e+03 1.22124e+04 2.31802e+01 8.46062e+01 -9.10987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46169e+04 -1.51982e+04 -1.25510e+05 3.15652e+04 -9.39449e+04 Temperature Pressure (bar) Constr. rmsd 3.01937e+02 6.89034e+01 1.90778e-04 DD step 14122499 load imb.: force 21.0% Step Time Lambda 14122500 282450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08373e+03 1.21819e+04 4.60675e+01 5.72949e+01 -9.08035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48155e+04 -1.52273e+04 -1.25477e+05 3.18642e+04 -9.36132e+04 Temperature Pressure (bar) Constr. rmsd 3.04797e+02 1.18524e+02 1.96758e-04 DD step 14122999 load imb.: force 19.6% Step Time Lambda 14123000 282460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89605e+03 1.21842e+04 3.62136e+01 4.64149e+01 -9.06749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42461e+04 -1.51023e+04 -1.24860e+05 3.16381e+04 -9.32223e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 -1.38104e+01 1.94455e-04 DD step 14123499 load imb.: force 21.8% Step Time Lambda 14123500 282470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07827e+03 1.22972e+04 1.68652e+01 5.27193e+01 -9.14013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49823e+04 -1.52995e+04 -1.26238e+05 3.12452e+04 -9.49928e+04 Temperature Pressure (bar) Constr. rmsd 2.98876e+02 -1.44261e+01 2.11271e-04 DD step 14123999 load imb.: force 21.5% Step Time Lambda 14124000 282480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05391e+03 1.21692e+04 3.43330e+01 5.00961e+01 -9.11256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47342e+04 -1.52018e+04 -1.25754e+05 3.15831e+04 -9.41710e+04 Temperature Pressure (bar) Constr. rmsd 3.02107e+02 1.38193e+01 1.89382e-04 DD step 14124499 load imb.: force 18.5% Step Time Lambda 14124500 282490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01990e+03 1.24151e+04 3.11633e+01 5.63671e+01 -9.11594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49261e+04 -1.52542e+04 -1.25817e+05 3.09739e+04 -9.48434e+04 Temperature Pressure (bar) Constr. rmsd 2.96280e+02 1.01405e+01 1.97499e-04 DD step 14124999 load imb.: force 22.0% Step Time Lambda 14125000 282500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91257e+03 1.23300e+04 3.09186e+01 8.84793e+01 -9.09330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44373e+04 -1.52110e+04 -1.25219e+05 3.11011e+04 -9.41183e+04 Temperature Pressure (bar) Constr. rmsd 2.97497e+02 -9.39595e+01 1.86996e-04 DD step 14125499 load imb.: force 19.1% Step Time Lambda 14125500 282510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17476e+03 1.21078e+04 3.92646e+01 4.67700e+01 -9.10957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49195e+04 -1.52253e+04 -1.25872e+05 3.09025e+04 -9.49694e+04 Temperature Pressure (bar) Constr. rmsd 2.95598e+02 -1.56176e+01 1.98491e-04 DD step 14125999 load imb.: force 18.7% Step Time Lambda 14126000 282520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01362e+03 1.23566e+04 4.35729e+01 4.27022e+01 -9.10270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52736e+04 -1.53790e+04 -1.26223e+05 3.13198e+04 -9.49033e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 3.69791e+01 2.04895e-04 DD step 14126499 load imb.: force 18.8% Step Time Lambda 14126500 282530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05839e+03 1.23214e+04 3.93069e+01 5.51270e+01 -9.07590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51001e+04 -1.52686e+04 -1.25653e+05 3.12168e+04 -9.44367e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 -2.04432e+01 2.04362e-04 DD step 14126999 load imb.: force 20.1% Step Time Lambda 14127000 282540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25258e+03 1.22923e+04 3.23103e+01 6.60254e+01 -9.10279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48854e+04 -1.53383e+04 -1.25608e+05 3.08907e+04 -9.47177e+04 Temperature Pressure (bar) Constr. rmsd 2.95484e+02 2.73816e+01 2.00904e-04 DD step 14127499 load imb.: force 18.8% Step Time Lambda 14127500 282550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14292e+03 1.20071e+04 3.53610e+01 4.60057e+01 -9.16478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51840e+04 -1.52413e+04 -1.26842e+05 3.15302e+04 -9.53116e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 5.97632e+01 1.97910e-04 DD step 14127999 load imb.: force 18.6% Step Time Lambda 14128000 282560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10490e+03 1.20080e+04 4.25436e+01 5.16977e+01 -9.05071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46487e+04 -1.51160e+04 -1.25065e+05 3.12343e+04 -9.38303e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 -6.72424e+01 1.99163e-04 DD step 14128499 load imb.: force 18.5% Step Time Lambda 14128500 282570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06449e+03 1.21485e+04 2.93521e+01 6.51491e+01 -9.12567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.51539e+04 -1.25727e+05 3.12663e+04 -9.44611e+04 Temperature Pressure (bar) Constr. rmsd 2.99078e+02 8.57040e+00 2.01657e-04 DD step 14128999 load imb.: force 18.4% Step Time Lambda 14129000 282580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16285e+03 1.21976e+04 3.36852e+01 7.63191e+01 -9.16424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48031e+04 -1.52522e+04 -1.26227e+05 3.13006e+04 -9.49267e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 4.11998e+01 2.04158e-04 DD step 14129499 load imb.: force 16.5% Step Time Lambda 14129500 282590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99960e+03 1.22883e+04 3.15890e+01 5.64612e+01 -9.10149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53816e+04 -1.52926e+04 -1.26313e+05 3.14107e+04 -9.49024e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 -2.27039e+01 2.03269e-04 DD step 14129999 load imb.: force 21.6% Step Time Lambda 14130000 282600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02934e+03 1.23427e+04 3.25458e+01 1.02990e+02 -9.16759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50222e+04 -1.53022e+04 -1.26493e+05 3.11471e+04 -9.53456e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 1.16845e+02 1.89162e-04 DD step 14130499 load imb.: force 19.6% Step Time Lambda 14130500 282610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17122e+03 1.21742e+04 3.02129e+01 5.39654e+01 -9.17458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42512e+04 -1.51041e+04 -1.25671e+05 3.14676e+04 -9.42039e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 -7.46123e+01 2.10153e-04 DD step 14130999 load imb.: force 21.8% Step Time Lambda 14131000 282620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00537e+03 1.23035e+04 2.76111e+01 6.22397e+01 -9.11366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48461e+04 -1.52586e+04 -1.25843e+05 3.17188e+04 -9.41238e+04 Temperature Pressure (bar) Constr. rmsd 3.03405e+02 -7.55382e+01 1.94483e-04 DD step 14131499 load imb.: force 21.2% Step Time Lambda 14131500 282630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03332e+03 1.23507e+04 3.63298e+01 6.11262e+01 -9.12242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49782e+04 -1.51373e+04 -1.25858e+05 3.14502e+04 -9.44079e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 -2.57745e+01 1.91786e-04 DD step 14131999 load imb.: force 17.5% Step Time Lambda 14132000 282640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08254e+03 1.22851e+04 4.16634e+01 6.28516e+01 -9.17941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48682e+04 -1.52874e+04 -1.26478e+05 3.08377e+04 -9.56399e+04 Temperature Pressure (bar) Constr. rmsd 2.94977e+02 1.19188e+01 1.78865e-04 DD step 14132499 load imb.: force 20.9% Step Time Lambda 14132500 282650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09812e+03 1.21586e+04 3.86726e+01 6.98098e+01 -9.09461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48026e+04 -1.52072e+04 -1.25591e+05 3.11121e+04 -9.44785e+04 Temperature Pressure (bar) Constr. rmsd 2.97602e+02 5.00178e+01 1.89745e-04 DD step 14132999 load imb.: force 20.0% Step Time Lambda 14133000 282660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26431e+03 1.24971e+04 3.19480e+01 5.13832e+01 -9.11866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52743e+04 -1.55018e+04 -1.26118e+05 3.12359e+04 -9.48821e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 7.85226e+01 1.95156e-04 DD step 14133499 load imb.: force 20.5% Step Time Lambda 14133500 282670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15343e+03 1.22680e+04 4.75434e+01 8.36499e+01 -9.06412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50852e+04 -1.53431e+04 -1.25517e+05 3.18531e+04 -9.36638e+04 Temperature Pressure (bar) Constr. rmsd 3.04690e+02 -4.44307e+01 2.03834e-04 DD step 14133999 load imb.: force 20.7% Step Time Lambda 14134000 282680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04834e+03 1.23980e+04 3.80841e+01 6.57185e+01 -9.18187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49128e+04 -1.52341e+04 -1.26415e+05 3.17338e+04 -9.46816e+04 Temperature Pressure (bar) Constr. rmsd 3.03550e+02 -6.97156e+01 2.09045e-04 DD step 14134499 load imb.: force 22.6% Step Time Lambda 14134500 282690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23760e+03 1.20311e+04 4.18526e+01 5.79391e+01 -9.15205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47409e+04 -1.52509e+04 -1.26144e+05 3.09660e+04 -9.51779e+04 Temperature Pressure (bar) Constr. rmsd 2.96205e+02 5.40131e+01 2.06582e-04 DD step 14134999 load imb.: force 18.3% Step Time Lambda 14135000 282700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06201e+03 1.25048e+04 2.97991e+01 5.93859e+01 -9.12849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47119e+04 -1.53352e+04 -1.25676e+05 3.15787e+04 -9.40973e+04 Temperature Pressure (bar) Constr. rmsd 3.02066e+02 -8.28743e+01 1.95541e-04 DD step 14135499 load imb.: force 20.6% Step Time Lambda 14135500 282710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07860e+03 1.22428e+04 3.25304e+01 6.22817e+01 -9.15692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50414e+04 -1.53211e+04 -1.26516e+05 3.13620e+04 -9.51536e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 1.40584e+01 2.04368e-04 DD step 14135999 load imb.: force 20.8% Step Time Lambda 14136000 282720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98690e+03 1.22153e+04 5.11718e+01 5.56571e+01 -9.00340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45714e+04 -1.52586e+04 -1.24555e+05 3.15978e+04 -9.29572e+04 Temperature Pressure (bar) Constr. rmsd 3.02249e+02 2.82091e+01 2.13165e-04 DD step 14136499 load imb.: force 20.0% Step Time Lambda 14136500 282730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17547e+03 1.25041e+04 5.11609e+01 4.90578e+01 -9.11371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49482e+04 -1.52861e+04 -1.25592e+05 3.08953e+04 -9.46964e+04 Temperature Pressure (bar) Constr. rmsd 2.95528e+02 -1.53992e+01 1.82908e-04 DD step 14136999 load imb.: force 18.4% Step Time Lambda 14137000 282740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09411e+03 1.24043e+04 4.05790e+01 4.56192e+01 -9.11558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53929e+04 -1.53440e+04 -1.26308e+05 3.17558e+04 -9.45523e+04 Temperature Pressure (bar) Constr. rmsd 3.03759e+02 8.96428e-02 2.03677e-04 DD step 14137499 load imb.: force 17.9% Step Time Lambda 14137500 282750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05653e+03 1.21440e+04 3.12545e+01 4.83765e+01 -9.07185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47222e+04 -1.53541e+04 -1.25515e+05 3.15182e+04 -9.39964e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 -9.63967e+00 2.03074e-04 DD step 14137999 load imb.: force 19.4% Step Time Lambda 14138000 282760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06949e+03 1.22888e+04 5.01526e+01 5.72112e+01 -9.06320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48881e+04 -1.51871e+04 -1.25242e+05 3.14562e+04 -9.37854e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 6.44518e+00 1.96036e-04 DD step 14138499 load imb.: force 21.2% Step Time Lambda 14138500 282770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11398e+03 1.22553e+04 5.73409e+01 8.46934e+01 -9.11894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45149e+04 -1.51080e+04 -1.25301e+05 3.14793e+04 -9.38217e+04 Temperature Pressure (bar) Constr. rmsd 3.01114e+02 2.78553e+01 1.86325e-04 DD step 14138999 load imb.: force 23.3% Step Time Lambda 14139000 282780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00214e+03 1.23028e+04 3.43787e+01 7.43905e+01 -9.16073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51394e+04 -1.52417e+04 -1.26575e+05 3.13280e+04 -9.52467e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 9.34153e+01 1.94002e-04 DD step 14139499 load imb.: force 20.5% Step Time Lambda 14139500 282790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04944e+03 1.22934e+04 4.83428e+01 4.79533e+01 -9.08162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48323e+04 -1.52083e+04 -1.25418e+05 3.17470e+04 -9.36707e+04 Temperature Pressure (bar) Constr. rmsd 3.03676e+02 6.84762e+01 1.88794e-04 DD step 14139999 load imb.: force 19.4% Step Time Lambda 14140000 282800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21896e+03 1.21104e+04 5.73150e+01 4.96369e+01 -9.12489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43538e+04 -1.51354e+04 -1.25302e+05 3.13304e+04 -9.39713e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 -1.04900e+02 2.07488e-04 DD step 14140499 load imb.: force 21.4% Step Time Lambda 14140500 282810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98741e+03 1.21748e+04 3.59236e+01 5.93200e+01 -9.11283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45088e+04 -1.52111e+04 -1.25591e+05 3.12723e+04 -9.43184e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 3.93194e+00 1.98346e-04 DD step 14140999 load imb.: force 19.6% Step Time Lambda 14141000 282820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07731e+03 1.23420e+04 3.39675e+01 4.75407e+01 -9.13378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51027e+04 -1.52907e+04 -1.26230e+05 3.08838e+04 -9.53466e+04 Temperature Pressure (bar) Constr. rmsd 2.95418e+02 -8.26157e+01 1.82460e-04 DD step 14141499 load imb.: force 23.2% Step Time Lambda 14141500 282830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21593e+03 1.21772e+04 3.03494e+01 3.87213e+01 -9.09264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49195e+04 -1.53857e+04 -1.25769e+05 3.15873e+04 -9.41820e+04 Temperature Pressure (bar) Constr. rmsd 3.02148e+02 2.96040e+01 1.90852e-04 DD step 14141999 load imb.: force 17.4% Step Time Lambda 14142000 282840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08242e+03 1.22621e+04 4.73168e+01 6.82627e+01 -9.17851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45992e+04 -1.51513e+04 -1.26076e+05 3.16905e+04 -9.43850e+04 Temperature Pressure (bar) Constr. rmsd 3.03135e+02 5.06493e+01 2.10359e-04 DD step 14142499 load imb.: force 20.6% Step Time Lambda 14142500 282850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10199e+03 1.24345e+04 3.08512e+01 6.94667e+01 -9.09014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50841e+04 -1.54066e+04 -1.25755e+05 3.10468e+04 -9.47086e+04 Temperature Pressure (bar) Constr. rmsd 2.96978e+02 -3.56057e+00 1.93356e-04 DD step 14142999 load imb.: force 26.7% Step Time Lambda 14143000 282860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16894e+03 1.20408e+04 4.32570e+01 6.55702e+01 -9.09705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42632e+04 -1.52809e+04 -1.25196e+05 3.12613e+04 -9.39348e+04 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 -7.37877e+01 2.04263e-04 DD step 14143499 load imb.: force 19.3% Step Time Lambda 14143500 282870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98017e+03 1.22062e+04 2.83718e+01 6.44554e+01 -9.18671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39796e+04 -1.51828e+04 -1.25750e+05 3.21171e+04 -9.36332e+04 Temperature Pressure (bar) Constr. rmsd 3.07216e+02 2.58741e+01 1.99095e-04 DD step 14143999 load imb.: force 22.2% Step Time Lambda 14144000 282880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03821e+03 1.21737e+04 4.32760e+01 5.40359e+01 -9.09147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45125e+04 -1.53118e+04 -1.25430e+05 3.10961e+04 -9.43337e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 1.23206e+02 2.05933e-04 DD step 14144499 load imb.: force 19.4% Step Time Lambda 14144500 282890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12095e+03 1.22012e+04 5.60149e+01 5.23910e+01 -9.08964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49871e+04 -1.53437e+04 -1.25797e+05 3.18491e+04 -9.39475e+04 Temperature Pressure (bar) Constr. rmsd 3.04652e+02 -4.73456e+01 2.00738e-04 DD step 14144999 load imb.: force 22.4% Step Time Lambda 14145000 282900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02581e+03 1.21189e+04 3.55137e+01 4.13160e+01 -9.13592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45648e+04 -1.51822e+04 -1.25885e+05 3.16037e+04 -9.42809e+04 Temperature Pressure (bar) Constr. rmsd 3.02305e+02 6.25385e+00 2.08450e-04 DD step 14145499 load imb.: force 25.2% Step Time Lambda 14145500 282910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06056e+03 1.24628e+04 5.11994e+01 5.93180e+01 -9.11861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52130e+04 -1.53866e+04 -1.26152e+05 3.19587e+04 -9.41931e+04 Temperature Pressure (bar) Constr. rmsd 3.05701e+02 -5.06564e+01 2.09154e-04 DD step 14145999 load imb.: force 18.4% Step Time Lambda 14146000 282920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03756e+03 1.23451e+04 4.19728e+01 6.93544e+01 -9.12437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53161e+04 -1.53057e+04 -1.26371e+05 3.11782e+04 -9.51932e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 9.33049e+01 1.99967e-04 DD step 14146499 load imb.: force 22.2% Step Time Lambda 14146500 282930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15756e+03 1.24417e+04 3.70517e+01 6.67546e+01 -9.09762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54091e+04 -1.53429e+04 -1.26025e+05 3.16473e+04 -9.43779e+04 Temperature Pressure (bar) Constr. rmsd 3.02722e+02 4.56202e+01 2.01318e-04 DD step 14146999 load imb.: force 20.2% Step Time Lambda 14147000 282940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12793e+03 1.22512e+04 3.49407e+01 5.99173e+01 -9.12928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50130e+04 -1.53323e+04 -1.26164e+05 3.21475e+04 -9.40167e+04 Temperature Pressure (bar) Constr. rmsd 3.07507e+02 3.83330e+01 2.04898e-04 DD step 14147499 load imb.: force 19.9% Step Time Lambda 14147500 282950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20916e+03 1.22756e+04 3.33477e+01 5.58762e+01 -9.15820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46415e+04 -1.51717e+04 -1.25821e+05 3.11685e+04 -9.46526e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 -4.55661e+01 2.01385e-04 DD step 14147999 load imb.: force 17.6% Step Time Lambda 14148000 282960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00433e+03 1.19966e+04 2.83024e+01 5.78527e+01 -9.09583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46095e+04 -1.51856e+04 -1.25666e+05 3.17157e+04 -9.39506e+04 Temperature Pressure (bar) Constr. rmsd 3.03376e+02 -7.72219e+01 1.91851e-04 DD step 14148499 load imb.: force 21.2% Step Time Lambda 14148500 282970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09125e+03 1.23510e+04 2.65163e+01 5.38605e+01 -9.13316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52958e+04 -1.53274e+04 -1.26432e+05 3.11038e+04 -9.53283e+04 Temperature Pressure (bar) Constr. rmsd 2.97523e+02 -4.23822e+01 1.98458e-04 DD step 14148999 load imb.: force 20.5% Step Time Lambda 14149000 282980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01155e+03 1.21356e+04 2.49335e+01 3.78470e+01 -9.11416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43549e+04 -1.51325e+04 -1.25419e+05 3.14125e+04 -9.40066e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 -3.46325e+01 1.99195e-04 DD step 14149499 load imb.: force 19.2% Step Time Lambda 14149500 282990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08660e+03 1.20404e+04 2.61430e+01 8.06971e+01 -9.16038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40670e+04 -1.51626e+04 -1.25600e+05 3.15552e+04 -9.40444e+04 Temperature Pressure (bar) Constr. rmsd 3.01841e+02 1.67809e+01 1.97233e-04 DD step 14149999 load imb.: force 21.3% Step Time Lambda 14150000 283000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11987e+03 1.22266e+04 2.79570e+01 8.06275e+01 -9.07572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47304e+04 -1.51412e+04 -1.25174e+05 3.14569e+04 -9.37168e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 3.58769e+01 2.02187e-04 DD step 14150499 load imb.: force 16.6% Step Time Lambda 14150500 283010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10124e+03 1.23552e+04 4.37986e+01 5.41028e+01 -9.08419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48012e+04 -1.52046e+04 -1.25293e+05 3.11787e+04 -9.41146e+04 Temperature Pressure (bar) Constr. rmsd 2.98239e+02 1.34873e+02 1.93098e-04 DD step 14150999 load imb.: force 20.5% Step Time Lambda 14151000 283020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06485e+03 1.24003e+04 3.42543e+01 7.28755e+01 -9.11562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49100e+04 -1.52608e+04 -1.25755e+05 3.15787e+04 -9.41761e+04 Temperature Pressure (bar) Constr. rmsd 3.02065e+02 8.52202e+01 1.99171e-04 DD step 14151499 load imb.: force 18.6% Step Time Lambda 14151500 283030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06272e+03 1.24261e+04 3.18782e+01 5.96337e+01 -9.11681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46163e+04 -1.52670e+04 -1.25471e+05 3.13829e+04 -9.40882e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 -5.28123e+01 1.90034e-04 DD step 14151999 load imb.: force 18.0% Step Time Lambda 14152000 283040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11508e+03 1.20643e+04 5.91183e+01 6.08115e+01 -9.15345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50266e+04 -1.51815e+04 -1.26443e+05 3.15144e+04 -9.49287e+04 Temperature Pressure (bar) Constr. rmsd 3.01451e+02 -6.19079e+00 1.99306e-04 DD step 14152499 load imb.: force 18.9% Step Time Lambda 14152500 283050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05923e+03 1.22042e+04 4.71606e+01 7.20263e+01 -9.13313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44111e+04 -1.51996e+04 -1.25559e+05 3.15947e+04 -9.39647e+04 Temperature Pressure (bar) Constr. rmsd 3.02219e+02 -2.30532e+01 2.03631e-04 DD step 14152999 load imb.: force 21.4% Step Time Lambda 14153000 283060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13671e+03 1.21644e+04 4.13796e+01 5.75192e+01 -9.14074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46561e+04 -1.51952e+04 -1.25859e+05 3.07597e+04 -9.50990e+04 Temperature Pressure (bar) Constr. rmsd 2.94232e+02 -1.91044e+01 1.81800e-04 DD step 14153499 load imb.: force 20.7% Step Time Lambda 14153500 283070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99196e+03 1.24166e+04 3.31007e+01 4.12024e+01 -9.08638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49737e+04 -1.52738e+04 -1.25628e+05 3.19662e+04 -9.36622e+04 Temperature Pressure (bar) Constr. rmsd 3.05772e+02 -4.86353e+01 2.00740e-04 DD step 14153999 load imb.: force 18.5% Step Time Lambda 14154000 283080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14298e+03 1.21702e+04 4.32642e+01 6.45392e+01 -9.11702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51011e+04 -1.51907e+04 -1.26041e+05 3.13997e+04 -9.46414e+04 Temperature Pressure (bar) Constr. rmsd 3.00353e+02 4.16934e+00 1.84589e-04 DD step 14154499 load imb.: force 23.1% Step Time Lambda 14154500 283090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99229e+03 1.25004e+04 3.25218e+01 6.12847e+01 -9.11632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48329e+04 -1.51981e+04 -1.25608e+05 3.17439e+04 -9.38638e+04 Temperature Pressure (bar) Constr. rmsd 3.03646e+02 2.77371e+01 2.26241e-04 DD step 14154999 load imb.: force 17.9% Step Time Lambda 14155000 283100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06285e+03 1.23515e+04 4.02433e+01 4.39758e+01 -9.13628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49013e+04 -1.52803e+04 -1.26046e+05 3.14044e+04 -9.46413e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 2.91778e+01 1.93819e-04 DD step 14155499 load imb.: force 20.4% Step Time Lambda 14155500 283110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79219e+03 1.21961e+04 4.90020e+01 8.37243e+01 -9.10159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45857e+04 -1.51042e+04 -1.25585e+05 3.19803e+04 -9.36045e+04 Temperature Pressure (bar) Constr. rmsd 3.05907e+02 -3.10861e+01 1.99186e-04 DD step 14155999 load imb.: force 19.5% Step Time Lambda 14156000 283120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99082e+03 1.20195e+04 3.30818e+01 8.04753e+01 -9.14599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43055e+04 -1.52281e+04 -1.25870e+05 3.13043e+04 -9.45652e+04 Temperature Pressure (bar) Constr. rmsd 2.99441e+02 -3.94549e+01 1.88438e-04 DD step 14156499 load imb.: force 17.9% Step Time Lambda 14156500 283130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21754e+03 1.23808e+04 4.05181e+01 6.33934e+01 -9.07529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46534e+04 -1.53560e+04 -1.25060e+05 3.14827e+04 -9.35774e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 -6.81233e+01 1.98341e-04 DD step 14156999 load imb.: force 22.7% Step Time Lambda 14157000 283140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04249e+03 1.21413e+04 2.93292e+01 6.73269e+01 -9.06425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41673e+04 -1.51412e+04 -1.24671e+05 3.17559e+04 -9.29146e+04 Temperature Pressure (bar) Constr. rmsd 3.03761e+02 -5.13592e+01 2.03800e-04 DD step 14157499 load imb.: force 19.1% Step Time Lambda 14157500 283150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08915e+03 1.21728e+04 3.09053e+01 6.36770e+01 -9.07317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49806e+04 -1.52551e+04 -1.25611e+05 3.16510e+04 -9.39598e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 2.52926e+01 2.00146e-04 DD step 14157999 load imb.: force 21.2% Step Time Lambda 14158000 283160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12887e+03 1.22078e+04 4.06846e+01 7.07105e+01 -9.13912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46037e+04 -1.52234e+04 -1.25770e+05 3.13386e+04 -9.44317e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 -5.88554e+01 1.99691e-04 DD step 14158499 load imb.: force 20.4% Step Time Lambda 14158500 283170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17613e+03 1.21119e+04 3.26586e+01 5.26385e+01 -9.08528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50372e+04 -1.52598e+04 -1.25777e+05 3.13543e+04 -9.44222e+04 Temperature Pressure (bar) Constr. rmsd 2.99919e+02 5.92414e+01 1.93839e-04 DD step 14158999 load imb.: force 19.6% Step Time Lambda 14159000 283180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09389e+03 1.19563e+04 5.34645e+01 7.29081e+01 -9.06889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45836e+04 -1.51596e+04 -1.25256e+05 3.13847e+04 -9.38710e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 2.19677e+00 2.07176e-04 DD step 14159499 load imb.: force 19.4% Step Time Lambda 14159500 283190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12115e+03 1.20476e+04 3.40357e+01 4.25593e+01 -9.07738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44229e+04 -1.51415e+04 -1.25093e+05 3.12271e+04 -9.38657e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 3.63284e+01 1.91509e-04 DD step 14159999 load imb.: force 18.1% Step Time Lambda 14160000 283200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09259e+03 1.22411e+04 3.49656e+01 6.94676e+01 -9.12354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43301e+04 -1.53338e+04 -1.25461e+05 3.18555e+04 -9.36057e+04 Temperature Pressure (bar) Constr. rmsd 3.04713e+02 3.26069e+01 1.93314e-04 DD step 14160499 load imb.: force 23.0% Step Time Lambda 14160500 283210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14840e+03 1.22688e+04 4.10948e+01 5.97896e+01 -9.10374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52948e+04 -1.54591e+04 -1.26273e+05 3.11504e+04 -9.51228e+04 Temperature Pressure (bar) Constr. rmsd 2.97969e+02 1.80989e+01 1.93575e-04 DD step 14160999 load imb.: force 21.2% Step Time Lambda 14161000 283220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17547e+03 1.21898e+04 4.96372e+01 7.64786e+01 -9.09197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52715e+04 -1.54155e+04 -1.26115e+05 3.11620e+04 -9.49534e+04 Temperature Pressure (bar) Constr. rmsd 2.98080e+02 1.12913e+02 2.06133e-04 DD step 14161499 load imb.: force 17.4% Step Time Lambda 14161500 283230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13763e+03 1.22833e+04 4.52537e+01 7.76675e+01 -9.15239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.52182e+04 -1.25936e+05 3.18188e+04 -9.41169e+04 Temperature Pressure (bar) Constr. rmsd 3.04362e+02 2.83133e+01 1.96895e-04 DD step 14161999 load imb.: force 15.7% Step Time Lambda 14162000 283240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88527e+03 1.24148e+04 5.20993e+01 7.96399e+01 -9.10522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48341e+04 -1.52056e+04 -1.25660e+05 3.07974e+04 -9.48627e+04 Temperature Pressure (bar) Constr. rmsd 2.94593e+02 -2.06673e+01 1.95693e-04 DD step 14162499 load imb.: force 20.4% Step Time Lambda 14162500 283250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09297e+03 1.21562e+04 4.70145e+01 6.25428e+01 -9.13306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39677e+04 -1.53238e+04 -1.25263e+05 3.15449e+04 -9.37185e+04 Temperature Pressure (bar) Constr. rmsd 3.01742e+02 -1.22018e+02 1.84484e-04 DD step 14162999 load imb.: force 18.9% Step Time Lambda 14163000 283260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13275e+03 1.21857e+04 3.51654e+01 6.11686e+01 -9.10157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51710e+04 -1.52442e+04 -1.26016e+05 3.12155e+04 -9.48007e+04 Temperature Pressure (bar) Constr. rmsd 2.98591e+02 5.12987e+01 1.96768e-04 DD step 14163499 load imb.: force 16.8% Step Time Lambda 14163500 283270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13672e+03 1.21976e+04 3.82137e+01 7.36427e+01 -9.12584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42486e+04 -1.51449e+04 -1.25206e+05 3.10889e+04 -9.41168e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 7.31528e+00 1.91770e-04 DD step 14163999 load imb.: force 19.1% Step Time Lambda 14164000 283280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16800e+03 1.21167e+04 4.49609e+01 6.14908e+01 -9.15890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44263e+04 -1.51309e+04 -1.25755e+05 3.12168e+04 -9.45382e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 -2.86821e+01 2.03432e-04 DD step 14164499 load imb.: force 19.0% Step Time Lambda 14164500 283290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02256e+03 1.21750e+04 4.72222e+01 5.75626e+01 -9.05899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43096e+04 -1.52210e+04 -1.24818e+05 3.16681e+04 -9.31502e+04 Temperature Pressure (bar) Constr. rmsd 3.02920e+02 -3.02663e+00 1.99024e-04 DD step 14164999 load imb.: force 17.9% Step Time Lambda 14165000 283300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10598e+03 1.21051e+04 4.93175e+01 6.35428e+01 -9.06785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49677e+04 -1.51970e+04 -1.25519e+05 3.13920e+04 -9.41273e+04 Temperature Pressure (bar) Constr. rmsd 3.00280e+02 1.14304e+02 1.94099e-04 DD step 14165499 load imb.: force 18.8% Step Time Lambda 14165500 283310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11898e+03 1.21396e+04 4.32197e+01 6.65222e+01 -9.16518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44170e+04 -1.50968e+04 -1.25797e+05 3.11661e+04 -9.46311e+04 Temperature Pressure (bar) Constr. rmsd 2.98119e+02 3.11743e+01 1.98227e-04 DD step 14165999 load imb.: force 18.6% Step Time Lambda 14166000 283320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90922e+03 1.22889e+04 3.73052e+01 4.70870e+01 -9.07330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44250e+04 -1.52123e+04 -1.25088e+05 3.14893e+04 -9.35985e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 -6.07498e+01 1.86936e-04 DD step 14166499 load imb.: force 18.7% Step Time Lambda 14166500 283330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98704e+03 1.21888e+04 5.18103e+01 6.90343e+01 -9.09884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49631e+04 -1.51738e+04 -1.25829e+05 3.14217e+04 -9.44069e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 1.45061e+01 1.94362e-04 DD step 14166999 load imb.: force 18.3% Step Time Lambda 14167000 283340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16900e+03 1.21244e+04 6.62843e+01 4.65359e+01 -9.14543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45290e+04 -1.51858e+04 -1.25763e+05 3.19638e+04 -9.37991e+04 Temperature Pressure (bar) Constr. rmsd 3.05750e+02 1.23530e+02 2.10483e-04 DD step 14167499 load imb.: force 23.1% Step Time Lambda 14167500 283350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11167e+03 1.23695e+04 3.75027e+01 4.26939e+01 -9.11540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49757e+04 -1.52803e+04 -1.25849e+05 3.12733e+04 -9.45753e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 -2.19811e+01 1.91817e-04 DD step 14167999 load imb.: force 17.7% Step Time Lambda 14168000 283360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96474e+03 1.21811e+04 4.46346e+01 7.98568e+01 -9.05989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47633e+04 -1.53429e+04 -1.25435e+05 3.17039e+04 -9.37310e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 -7.79709e+01 2.04787e-04 DD step 14168499 load imb.: force 19.3% Step Time Lambda 14168500 283370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13390e+03 1.22243e+04 6.09593e+01 6.55982e+01 -9.12713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46241e+04 -1.52789e+04 -1.25690e+05 3.11961e+04 -9.44934e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 4.82123e+01 2.01277e-04 DD step 14168999 load imb.: force 18.1% Step Time Lambda 14169000 283380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94220e+03 1.22385e+04 6.76059e+01 7.10595e+01 -9.13778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47777e+04 -1.52582e+04 -1.26094e+05 3.13079e+04 -9.47865e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 6.76302e+01 2.01086e-04 DD step 14169499 load imb.: force 18.6% Step Time Lambda 14169500 283390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22034e+03 1.22672e+04 2.92665e+01 8.19147e+01 -9.16517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53706e+04 -1.53367e+04 -1.26760e+05 3.15044e+04 -9.52559e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 7.16639e+01 1.91011e-04 DD step 14169999 load imb.: force 19.4% Step Time Lambda 14170000 283400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02463e+03 1.23997e+04 4.13660e+01 6.48909e+01 -9.08571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53334e+04 -1.53591e+04 -1.26019e+05 3.16075e+04 -9.44115e+04 Temperature Pressure (bar) Constr. rmsd 3.02341e+02 -9.22133e+00 2.01849e-04 DD step 14170499 load imb.: force 20.3% Step Time Lambda 14170500 283410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96675e+03 1.23205e+04 2.59523e+01 6.05430e+01 -9.08129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56692e+04 -1.53462e+04 -1.26455e+05 3.14023e+04 -9.50523e+04 Temperature Pressure (bar) Constr. rmsd 3.00379e+02 -3.22267e+01 1.91074e-04 DD step 14170999 load imb.: force 17.8% Step Time Lambda 14171000 283420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20663e+03 1.21715e+04 3.04936e+01 8.22301e+01 -9.13734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42760e+04 -1.52423e+04 -1.25401e+05 3.09281e+04 -9.44728e+04 Temperature Pressure (bar) Constr. rmsd 2.95842e+02 -3.89276e+01 1.97193e-04 DD step 14171499 load imb.: force 17.6% Step Time Lambda 14171500 283430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23051e+03 1.20964e+04 4.10738e+01 4.00093e+01 -9.14855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42814e+04 -1.53018e+04 -1.25661e+05 3.15333e+04 -9.41274e+04 Temperature Pressure (bar) Constr. rmsd 3.01632e+02 4.70150e+01 1.95508e-04 DD step 14171999 load imb.: force 22.4% Step Time Lambda 14172000 283440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29480e+03 1.22421e+04 2.84810e+01 6.02696e+01 -9.06291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47333e+04 -1.52444e+04 -1.24981e+05 3.15820e+04 -9.33991e+04 Temperature Pressure (bar) Constr. rmsd 3.02097e+02 5.61862e+01 2.12079e-04 DD step 14172499 load imb.: force 19.1% Step Time Lambda 14172500 283450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14340e+03 1.21303e+04 2.48657e+01 4.43611e+01 -9.13430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46784e+04 -1.52071e+04 -1.25886e+05 3.13623e+04 -9.45233e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 9.86830e+01 2.07594e-04 DD step 14172999 load imb.: force 21.1% Step Time Lambda 14173000 283460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91588e+03 1.22083e+04 3.19442e+01 7.31841e+01 -9.10395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50253e+04 -1.51430e+04 -1.25978e+05 3.10372e+04 -9.49413e+04 Temperature Pressure (bar) Constr. rmsd 2.96886e+02 3.18938e+00 1.90102e-04 DD step 14173499 load imb.: force 19.8% Step Time Lambda 14173500 283470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08620e+03 1.21970e+04 3.42559e+01 6.61512e+01 -9.07772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52611e+04 -1.52058e+04 -1.25860e+05 3.09227e+04 -9.49377e+04 Temperature Pressure (bar) Constr. rmsd 2.95791e+02 8.82985e+01 1.95922e-04 DD step 14173999 load imb.: force 19.8% Step Time Lambda 14174000 283480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97478e+03 1.21196e+04 4.02481e+01 6.31245e+01 -9.10297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39425e+04 -1.51157e+04 -1.24890e+05 3.11522e+04 -9.37380e+04 Temperature Pressure (bar) Constr. rmsd 2.97986e+02 -5.21320e+00 1.91062e-04 DD step 14174499 load imb.: force 25.1% Step Time Lambda 14174500 283490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09854e+03 1.24281e+04 3.40551e+01 6.15295e+01 -9.14608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46836e+04 -1.51434e+04 -1.25666e+05 3.12484e+04 -9.44171e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 -3.98167e+01 1.85684e-04 DD step 14174999 load imb.: force 19.3% Step Time Lambda 14175000 283500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13106e+03 1.23063e+04 2.37802e+01 7.43117e+01 -9.08038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50613e+04 -1.54183e+04 -1.25748e+05 3.17602e+04 -9.39878e+04 Temperature Pressure (bar) Constr. rmsd 3.03802e+02 -9.68447e+00 2.03797e-04 DD step 14175499 load imb.: force 17.8% Step Time Lambda 14175500 283510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44541e+03 1.23541e+04 3.60011e+01 5.69288e+01 -9.16842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49233e+04 -1.52895e+04 -1.26005e+05 3.15077e+04 -9.44969e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 -5.13110e+01 2.15190e-04 DD step 14175999 load imb.: force 17.5% Step Time Lambda 14176000 283520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99965e+03 1.21737e+04 3.13845e+01 6.86103e+01 -9.08955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45884e+04 -1.53871e+04 -1.25598e+05 3.12645e+04 -9.43331e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 2.50809e+01 1.94432e-04 DD step 14176499 load imb.: force 19.9% Step Time Lambda 14176500 283530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08868e+03 1.21383e+04 2.84253e+01 7.10216e+01 -9.07697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47074e+04 -1.53304e+04 -1.25481e+05 3.12518e+04 -9.42293e+04 Temperature Pressure (bar) Constr. rmsd 2.98939e+02 -1.59115e+01 1.85952e-04 DD step 14176999 load imb.: force 22.0% Step Time Lambda 14177000 283540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01863e+03 1.21217e+04 3.50904e+01 5.42370e+01 -9.09821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45263e+04 -1.51532e+04 -1.25432e+05 3.11104e+04 -9.43217e+04 Temperature Pressure (bar) Constr. rmsd 2.97586e+02 -1.48694e+01 1.94943e-04 DD step 14177499 load imb.: force 24.1% Step Time Lambda 14177500 283550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04088e+03 1.23333e+04 2.23620e+01 7.47063e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50845e+04 -1.52384e+04 -1.25885e+05 3.13545e+04 -9.45303e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 3.58579e-01 2.10898e-04 DD step 14177999 load imb.: force 22.0% Step Time Lambda 14178000 283560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14200e+03 1.22222e+04 5.67682e+01 5.39567e+01 -9.10119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47676e+04 -1.53344e+04 -1.25639e+05 3.15925e+04 -9.40464e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 6.50673e+01 1.91965e-04 DD step 14178499 load imb.: force 21.7% Step Time Lambda 14178500 283570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11201e+03 1.22815e+04 3.97521e+01 5.24955e+01 -9.12353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54681e+04 -1.53350e+04 -1.26553e+05 3.14321e+04 -9.51206e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 6.48257e+01 2.03665e-04 DD step 14178999 load imb.: force 20.8% Step Time Lambda 14179000 283580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17499e+03 1.19548e+04 3.99483e+01 5.03136e+01 -9.10159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45585e+04 -1.52734e+04 -1.25628e+05 3.08242e+04 -9.48035e+04 Temperature Pressure (bar) Constr. rmsd 2.94848e+02 5.49019e+01 1.88351e-04 DD step 14179499 load imb.: force 19.9% Step Time Lambda 14179500 283590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09593e+03 1.22245e+04 1.42612e+01 8.65380e+01 -9.12929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43005e+04 -1.53358e+04 -1.25508e+05 3.12397e+04 -9.42683e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 -6.46318e+01 1.88475e-04 DD step 14179999 load imb.: force 19.0% Step Time Lambda 14180000 283600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96491e+03 1.25113e+04 4.44999e+01 4.67569e+01 -9.09074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46343e+04 -1.54308e+04 -1.25405e+05 3.13021e+04 -9.41029e+04 Temperature Pressure (bar) Constr. rmsd 2.99420e+02 -4.66396e+01 1.95871e-04 DD step 14180499 load imb.: force 18.1% Step Time Lambda 14180500 283610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13917e+03 1.22935e+04 5.20134e+01 5.68243e+01 -9.08741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52235e+04 -1.52425e+04 -1.25799e+05 3.14178e+04 -9.43808e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 -1.31974e+01 1.95822e-04 DD step 14180999 load imb.: force 18.3% Step Time Lambda 14181000 283620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09030e+03 1.22606e+04 4.36405e+01 5.30500e+01 -9.19050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44071e+04 -1.52360e+04 -1.26100e+05 3.12744e+04 -9.48260e+04 Temperature Pressure (bar) Constr. rmsd 2.99155e+02 -1.25830e+01 1.93973e-04 DD step 14181499 load imb.: force 20.4% Step Time Lambda 14181500 283630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23013e+03 1.24103e+04 3.23463e+01 6.02271e+01 -9.09286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51519e+04 -1.52791e+04 -1.25627e+05 3.11568e+04 -9.44698e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 -3.93543e+01 2.04343e-04 DD step 14181999 load imb.: force 18.3% Step Time Lambda 14182000 283640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74793e+03 1.24168e+04 3.52003e+01 6.70066e+01 -9.06819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51732e+04 -1.51584e+04 -1.25747e+05 3.15671e+04 -9.41794e+04 Temperature Pressure (bar) Constr. rmsd 3.01955e+02 8.78965e-01 1.92483e-04 DD step 14182499 load imb.: force 18.5% Step Time Lambda 14182500 283650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00921e+03 1.22748e+04 3.67398e+01 7.07246e+01 -9.08566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46134e+04 -1.52692e+04 -1.25348e+05 3.15140e+04 -9.38338e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 -5.63286e+01 1.82536e-04 DD step 14182999 load imb.: force 19.1% Step Time Lambda 14183000 283660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99814e+03 1.23140e+04 3.78188e+01 5.69047e+01 -9.19492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45142e+04 -1.51631e+04 -1.26220e+05 3.10262e+04 -9.51934e+04 Temperature Pressure (bar) Constr. rmsd 2.96781e+02 -1.10587e+02 1.90513e-04 DD step 14183499 load imb.: force 20.5% Step Time Lambda 14183500 283670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21192e+03 1.22319e+04 3.00950e+01 4.30215e+01 -9.11366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45022e+04 -1.52344e+04 -1.25356e+05 3.07536e+04 -9.46027e+04 Temperature Pressure (bar) Constr. rmsd 2.94173e+02 -4.25881e+01 1.81552e-04 DD step 14183999 load imb.: force 20.8% Step Time Lambda 14184000 283680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10244e+03 1.21467e+04 1.98670e+01 6.95127e+01 -9.10364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42857e+04 -1.51363e+04 -1.25120e+05 3.12642e+04 -9.38556e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 -1.32609e+02 1.88690e-04 DD step 14184499 load imb.: force 20.1% Step Time Lambda 14184500 283690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00264e+03 1.22675e+04 2.57951e+01 5.16513e+01 -9.13806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49867e+04 -1.52469e+04 -1.26267e+05 3.12961e+04 -9.49706e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 2.31300e+01 1.94676e-04 DD step 14184999 load imb.: force 19.1% Step Time Lambda 14185000 283700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05796e+03 1.25397e+04 4.38096e+01 7.01612e+01 -9.09877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53642e+04 -1.54345e+04 -1.26075e+05 3.16416e+04 -9.44332e+04 Temperature Pressure (bar) Constr. rmsd 3.02667e+02 -1.80596e+01 2.03257e-04 DD step 14185499 load imb.: force 19.1% Step Time Lambda 14185500 283710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11118e+03 1.25716e+04 3.60333e+01 6.70890e+01 -9.10869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51691e+04 -1.54221e+04 -1.25892e+05 3.12623e+04 -9.46299e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 4.37618e+01 2.02140e-04 DD step 14185999 load imb.: force 18.5% Step Time Lambda 14186000 283720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04683e+03 1.22507e+04 3.06767e+01 6.26959e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44766e+04 -1.52932e+04 -1.25673e+05 3.16477e+04 -9.40254e+04 Temperature Pressure (bar) Constr. rmsd 3.02726e+02 -9.00366e+00 2.11444e-04 DD step 14186499 load imb.: force 22.1% Step Time Lambda 14186500 283730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93895e+03 1.20724e+04 3.20254e+01 4.20190e+01 -9.15276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46584e+04 -1.50707e+04 -1.26171e+05 3.18291e+04 -9.43422e+04 Temperature Pressure (bar) Constr. rmsd 3.04461e+02 -6.09088e+00 2.04210e-04 DD step 14186999 load imb.: force 17.6% Step Time Lambda 14187000 283740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99989e+03 1.21661e+04 2.87119e+01 6.24898e+01 -9.10532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46111e+04 -1.53195e+04 -1.25727e+05 3.14291e+04 -9.42975e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 6.26955e+01 1.96860e-04 DD step 14187499 load imb.: force 20.9% Step Time Lambda 14187500 283750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08013e+03 1.23997e+04 3.77640e+01 6.25369e+01 -9.09148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49898e+04 -1.52092e+04 -1.25534e+05 3.14008e+04 -9.41329e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 3.89219e+01 1.99964e-04 DD step 14187999 load imb.: force 23.5% Step Time Lambda 14188000 283760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05802e+03 1.19714e+04 3.10606e+01 7.52377e+01 -9.14164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40305e+04 -1.50704e+04 -1.25382e+05 3.14356e+04 -9.39460e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 -1.05853e+02 2.00661e-04 DD step 14188499 load imb.: force 18.7% Step Time Lambda 14188500 283770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11048e+03 1.22786e+04 3.49856e+01 3.35344e+01 -9.11157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48293e+04 -1.53767e+04 -1.25864e+05 3.14403e+04 -9.44239e+04 Temperature Pressure (bar) Constr. rmsd 3.00742e+02 -6.16010e+01 1.99031e-04 DD step 14188999 load imb.: force 16.6% Step Time Lambda 14189000 283780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19855e+03 1.22761e+04 4.45886e+01 6.47989e+01 -9.16753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49002e+04 -1.52638e+04 -1.26255e+05 3.13007e+04 -9.49546e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 -8.79692e+01 1.93155e-04 DD step 14189499 load imb.: force 18.1% Step Time Lambda 14189500 283790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01103e+03 1.22283e+04 2.47058e+01 5.68692e+01 -9.11305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47782e+04 -1.50823e+04 -1.25670e+05 3.13401e+04 -9.43301e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 3.51794e+01 1.89697e-04 DD step 14189999 load imb.: force 19.8% Step Time Lambda 14190000 283800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02135e+03 1.24035e+04 2.52825e+01 5.63065e+01 -9.08130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48470e+04 -1.51941e+04 -1.25348e+05 3.13118e+04 -9.40359e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 -9.00789e+01 2.00595e-04 DD step 14190499 load imb.: force 21.5% Step Time Lambda 14190500 283810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98916e+03 1.20800e+04 4.04066e+01 6.03284e+01 -9.11415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45792e+04 -1.51232e+04 -1.25674e+05 3.17619e+04 -9.39121e+04 Temperature Pressure (bar) Constr. rmsd 3.03818e+02 3.41066e+00 2.10377e-04 DD step 14190999 load imb.: force 17.5% Step Time Lambda 14191000 283820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05384e+03 1.23064e+04 3.29153e+01 6.36582e+01 -9.10397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41974e+04 -1.52404e+04 -1.25021e+05 3.12408e+04 -9.37799e+04 Temperature Pressure (bar) Constr. rmsd 2.98834e+02 -7.36785e+00 1.89101e-04 DD step 14191499 load imb.: force 21.0% Step Time Lambda 14191500 283830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87358e+03 1.23430e+04 4.62900e+01 5.29852e+01 -9.12759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55771e+04 -1.52451e+04 -1.26782e+05 3.13198e+04 -9.54623e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 5.78842e+01 1.93640e-04 DD step 14191999 load imb.: force 18.7% Step Time Lambda 14192000 283840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20242e+03 1.20694e+04 3.19481e+01 6.45780e+01 -9.14398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46232e+04 -1.51725e+04 -1.25867e+05 3.11763e+04 -9.46908e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 1.50212e+01 1.94082e-04 DD step 14192499 load imb.: force 17.5% Step Time Lambda 14192500 283850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02680e+03 1.23777e+04 3.97554e+01 5.40948e+01 -9.11624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47155e+04 -1.53285e+04 -1.25708e+05 3.15703e+04 -9.41377e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 3.37435e+00 2.07726e-04 DD step 14192999 load imb.: force 20.2% Step Time Lambda 14193000 283860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84199e+03 1.21887e+04 3.89042e+01 5.77969e+01 -9.15889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45831e+04 -1.51217e+04 -1.26166e+05 3.19383e+04 -9.42281e+04 Temperature Pressure (bar) Constr. rmsd 3.05505e+02 -1.47141e+02 1.95917e-04 DD step 14193499 load imb.: force 18.1% Step Time Lambda 14193500 283870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98508e+03 1.21665e+04 4.82422e+01 5.73506e+01 -9.12540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48370e+04 -1.53170e+04 -1.26151e+05 3.10024e+04 -9.51484e+04 Temperature Pressure (bar) Constr. rmsd 2.96553e+02 9.59263e+01 1.91450e-04 DD step 14193999 load imb.: force 17.7% Step Time Lambda 14194000 283880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19979e+03 1.21924e+04 4.27543e+01 5.99507e+01 -9.13694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50381e+04 -1.54547e+04 -1.26367e+05 3.16059e+04 -9.47614e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 -4.21955e+00 1.94758e-04 DD step 14194499 load imb.: force 19.3% Step Time Lambda 14194500 283890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14414e+03 1.22706e+04 5.49610e+01 6.03597e+01 -9.11618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54731e+04 -1.53099e+04 -1.26415e+05 3.17925e+04 -9.46223e+04 Temperature Pressure (bar) Constr. rmsd 3.04110e+02 -4.73093e+00 2.01984e-04 DD step 14194999 load imb.: force 20.5% Step Time Lambda 14195000 283900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06185e+03 1.25041e+04 4.06424e+01 5.94185e+01 -9.10504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49992e+04 -1.54223e+04 -1.25806e+05 3.10849e+04 -9.47210e+04 Temperature Pressure (bar) Constr. rmsd 2.97342e+02 -3.83351e+01 1.92374e-04 DD step 14195499 load imb.: force 18.0% Step Time Lambda 14195500 283910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05638e+03 1.22575e+04 4.86989e+01 6.10459e+01 -9.18214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50352e+04 -1.53486e+04 -1.26782e+05 3.12610e+04 -9.55206e+04 Temperature Pressure (bar) Constr. rmsd 2.99026e+02 5.60343e+01 1.88425e-04 DD step 14195999 load imb.: force 21.8% Step Time Lambda 14196000 283920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09326e+03 1.23673e+04 3.60472e+01 5.92798e+01 -9.14858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54107e+04 -1.53967e+04 -1.26737e+05 3.09985e+04 -9.57388e+04 Temperature Pressure (bar) Constr. rmsd 2.96516e+02 8.52772e+00 1.96123e-04 DD step 14196499 load imb.: force 18.6% Step Time Lambda 14196500 283930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16469e+03 1.21727e+04 4.41215e+01 7.99703e+01 -9.10787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45076e+04 -1.51524e+04 -1.25277e+05 3.14576e+04 -9.38196e+04 Temperature Pressure (bar) Constr. rmsd 3.00908e+02 -5.27243e+00 2.02988e-04 DD step 14196999 load imb.: force 20.8% Step Time Lambda 14197000 283940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06599e+03 1.21992e+04 4.16512e+01 6.97407e+01 -9.15452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40488e+04 -1.52687e+04 -1.25486e+05 3.13838e+04 -9.41023e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 -8.67941e+01 2.05272e-04 DD step 14197499 load imb.: force 17.5% Step Time Lambda 14197500 283950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09021e+03 1.22637e+04 3.03367e+01 4.52801e+01 -9.09442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43379e+04 -1.51709e+04 -1.25023e+05 3.10522e+04 -9.39712e+04 Temperature Pressure (bar) Constr. rmsd 2.97029e+02 -5.28748e+01 1.99809e-04 DD step 14197999 load imb.: force 20.6% Step Time Lambda 14198000 283960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07024e+03 1.21815e+04 4.08041e+01 7.05571e+01 -9.13212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49240e+04 -1.53710e+04 -1.26253e+05 3.21142e+04 -9.41389e+04 Temperature Pressure (bar) Constr. rmsd 3.07188e+02 9.90494e+00 1.92880e-04 DD step 14198499 load imb.: force 22.1% Step Time Lambda 14198500 283970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07170e+03 1.22573e+04 4.28965e+01 6.13682e+01 -9.12501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49098e+04 -1.52453e+04 -1.25972e+05 3.12188e+04 -9.47532e+04 Temperature Pressure (bar) Constr. rmsd 2.98623e+02 3.79828e+01 2.06564e-04 DD step 14198999 load imb.: force 20.5% Step Time Lambda 14199000 283980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00336e+03 1.21525e+04 2.62444e+01 5.92899e+01 -9.16465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44967e+04 -1.52626e+04 -1.26164e+05 3.13807e+04 -9.47837e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 -3.14510e+01 1.95253e-04 DD step 14199499 load imb.: force 20.8% Step Time Lambda 14199500 283990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13973e+03 1.24809e+04 2.95333e+01 5.40392e+01 -9.12412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48840e+04 -1.55245e+04 -1.25946e+05 3.13852e+04 -9.45604e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 -7.86920e+01 1.92803e-04 DD step 14199999 load imb.: force 17.7% Step Time Lambda 14200000 284000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24772e+03 1.21692e+04 2.71844e+01 5.69394e+01 -9.13231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47724e+04 -1.52542e+04 -1.25849e+05 3.17851e+04 -9.40635e+04 Temperature Pressure (bar) Constr. rmsd 3.04040e+02 5.43007e+01 2.06690e-04 DD step 14200499 load imb.: force 18.1% Step Time Lambda 14200500 284010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06916e+03 1.21685e+04 3.74544e+01 6.56885e+01 -9.11215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49434e+04 -1.53368e+04 -1.26061e+05 3.17177e+04 -9.43432e+04 Temperature Pressure (bar) Constr. rmsd 3.03395e+02 7.67638e+01 1.95757e-04 DD step 14200999 load imb.: force 19.9% Step Time Lambda 14201000 284020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04634e+03 1.23404e+04 2.99938e+01 6.21820e+01 -9.15674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47368e+04 -1.53459e+04 -1.26171e+05 3.14010e+04 -9.47701e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 -2.72596e+01 1.98483e-04 DD step 14201499 load imb.: force 20.4% Step Time Lambda 14201500 284030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10260e+03 1.21941e+04 2.89578e+01 7.16867e+01 -9.06203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46378e+04 -1.51546e+04 -1.25015e+05 3.14208e+04 -9.35946e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 -1.59966e+01 1.82787e-04 DD step 14201999 load imb.: force 18.4% Step Time Lambda 14202000 284040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07018e+03 1.21208e+04 4.96484e+01 7.17759e+01 -9.16857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42437e+04 -1.51375e+04 -1.25754e+05 3.10404e+04 -9.47140e+04 Temperature Pressure (bar) Constr. rmsd 2.96917e+02 -2.42451e+01 1.89874e-04 DD step 14202499 load imb.: force 20.4% Step Time Lambda 14202500 284050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06870e+03 1.21417e+04 3.88483e+01 6.03488e+01 -9.11298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45044e+04 -1.52422e+04 -1.25567e+05 3.12653e+04 -9.43015e+04 Temperature Pressure (bar) Constr. rmsd 2.99068e+02 2.10223e+01 2.07899e-04 DD step 14202999 load imb.: force 17.6% Step Time Lambda 14203000 284060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14301e+03 1.24274e+04 1.55215e+01 5.67328e+01 -9.14491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47006e+04 -1.52940e+04 -1.25801e+05 3.13209e+04 -9.44802e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 -4.91119e+01 1.98194e-04 DD step 14203499 load imb.: force 19.0% Step Time Lambda 14203500 284070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20487e+03 1.23053e+04 2.55970e+01 7.07517e+01 -9.05223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52917e+04 -1.53473e+04 -1.25555e+05 3.12725e+04 -9.42823e+04 Temperature Pressure (bar) Constr. rmsd 2.99137e+02 6.98577e+01 1.96674e-04 DD step 14203999 load imb.: force 21.0% Step Time Lambda 14204000 284080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93490e+03 1.19786e+04 3.95506e+01 6.34272e+01 -9.08739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46907e+04 -1.51044e+04 -1.25653e+05 3.16577e+04 -9.39948e+04 Temperature Pressure (bar) Constr. rmsd 3.02822e+02 -6.53881e+00 1.93783e-04 DD step 14204499 load imb.: force 19.7% Step Time Lambda 14204500 284090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16136e+03 1.21349e+04 3.32964e+01 6.12425e+01 -9.11319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48388e+04 -1.52195e+04 -1.25799e+05 3.12723e+04 -9.45270e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 4.31737e+01 1.89625e-04 DD step 14204999 load imb.: force 19.0% Step Time Lambda 14205000 284100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88919e+03 1.23158e+04 2.80583e+01 7.01193e+01 -9.05875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43730e+04 -1.52156e+04 -1.24873e+05 3.12070e+04 -9.36660e+04 Temperature Pressure (bar) Constr. rmsd 2.98510e+02 -7.77273e+01 1.96756e-04 DD step 14205499 load imb.: force 18.5% Step Time Lambda 14205500 284110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09410e+03 1.23066e+04 3.30684e+01 6.61020e+01 -9.07754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53685e+04 -1.51932e+04 -1.25837e+05 3.12567e+04 -9.45805e+04 Temperature Pressure (bar) Constr. rmsd 2.98986e+02 4.95882e+01 1.90786e-04 DD step 14205999 load imb.: force 20.0% Step Time Lambda 14206000 284120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12324e+03 1.20889e+04 2.64643e+01 7.04334e+01 -9.11470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46644e+04 -1.50769e+04 -1.25579e+05 3.12335e+04 -9.43457e+04 Temperature Pressure (bar) Constr. rmsd 2.98764e+02 3.96225e+01 1.92586e-04 DD step 14206499 load imb.: force 17.1% Step Time Lambda 14206500 284130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23679e+03 1.22250e+04 3.51005e+01 7.95880e+01 -9.14285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52662e+04 -1.53301e+04 -1.26448e+05 3.13473e+04 -9.51010e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 1.35131e+02 1.99799e-04 DD step 14206999 load imb.: force 20.1% Step Time Lambda 14207000 284140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18597e+03 1.22597e+04 3.77020e+01 6.40273e+01 -9.07931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53434e+04 -1.53380e+04 -1.25927e+05 3.13143e+04 -9.46128e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 1.09040e+02 1.93130e-04 DD step 14207499 load imb.: force 18.6% Step Time Lambda 14207500 284150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99487e+03 1.22700e+04 3.54321e+01 5.94865e+01 -9.11677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55467e+04 -1.53906e+04 -1.26745e+05 3.17826e+04 -9.49626e+04 Temperature Pressure (bar) Constr. rmsd 3.04016e+02 1.44614e+02 2.07781e-04 DD step 14207999 load imb.: force 17.0% Step Time Lambda 14208000 284160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03267e+03 1.23176e+04 3.22593e+01 5.85663e+01 -9.14714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51173e+04 -1.53027e+04 -1.26450e+05 3.17075e+04 -9.47429e+04 Temperature Pressure (bar) Constr. rmsd 3.03298e+02 -2.66370e+01 1.94579e-04 DD step 14208499 load imb.: force 19.3% Step Time Lambda 14208500 284170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17314e+03 1.22481e+04 4.10342e+01 6.86165e+01 -9.05728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49176e+04 -1.53011e+04 -1.25261e+05 3.11647e+04 -9.40958e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 6.30256e+01 1.96638e-04 DD step 14208999 load imb.: force 21.4% Step Time Lambda 14209000 284180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13577e+03 1.24583e+04 4.03901e+01 8.42514e+01 -9.06109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53698e+04 -1.53454e+04 -1.25607e+05 3.11587e+04 -9.44487e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 -5.95739e+01 2.01604e-04 DD step 14209499 load imb.: force 20.9% Step Time Lambda 14209500 284190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14820e+03 1.23649e+04 3.09018e+01 5.16713e+01 -9.13115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57407e+04 -1.54763e+04 -1.26933e+05 3.11510e+04 -9.57819e+04 Temperature Pressure (bar) Constr. rmsd 2.97975e+02 -4.22121e+01 1.95776e-04 DD step 14209999 load imb.: force 17.5% Step Time Lambda 14210000 284200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02385e+03 1.24458e+04 4.35996e+01 4.60984e+01 -9.13309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51560e+04 -1.53389e+04 -1.26266e+05 3.12985e+04 -9.49680e+04 Temperature Pressure (bar) Constr. rmsd 2.99385e+02 3.38847e+01 1.95269e-04 DD step 14210499 load imb.: force 20.5% Step Time Lambda 14210500 284210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11358e+03 1.21544e+04 5.25162e+01 5.78530e+01 -9.12902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45176e+04 -1.50863e+04 -1.25516e+05 3.12231e+04 -9.42927e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 -1.06072e+01 1.90391e-04 DD step 14210999 load imb.: force 21.5% Step Time Lambda 14211000 284220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08042e+03 1.22029e+04 2.99915e+01 6.99925e+01 -9.16587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41891e+04 -1.51246e+04 -1.25589e+05 3.15022e+04 -9.40870e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 -2.80937e+01 2.04795e-04 DD step 14211499 load imb.: force 19.3% Step Time Lambda 14211500 284230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14597e+03 1.23179e+04 3.16066e+01 6.36222e+01 -9.17680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43197e+04 -1.52046e+04 -1.25733e+05 3.14876e+04 -9.42456e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 -3.84452e+01 2.00126e-04 DD step 14211999 load imb.: force 18.2% Step Time Lambda 14212000 284240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07397e+03 1.23495e+04 3.69348e+01 8.51656e+01 -9.07451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54114e+04 -1.53966e+04 -1.26007e+05 3.15248e+04 -9.44827e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 -2.01290e+01 2.01554e-04 DD step 14212499 load imb.: force 20.7% Step Time Lambda 14212500 284250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13000e+03 1.19421e+04 3.08767e+01 6.37569e+01 -9.13218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41499e+04 -1.51787e+04 -1.25484e+05 3.13776e+04 -9.41061e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 6.55133e+01 1.96008e-04 DD step 14212999 load imb.: force 20.4% Step Time Lambda 14213000 284260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00930e+03 1.23495e+04 4.86425e+01 5.77803e+01 -9.10566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49425e+04 -1.52620e+04 -1.25796e+05 3.12193e+04 -9.45766e+04 Temperature Pressure (bar) Constr. rmsd 2.98628e+02 6.27969e+01 1.95212e-04 DD step 14213499 load imb.: force 19.3% Step Time Lambda 14213500 284270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15753e+03 1.20804e+04 4.71249e+01 4.90532e+01 -9.09580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43651e+04 -1.52340e+04 -1.25223e+05 3.15508e+04 -9.36721e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 -5.36229e+01 2.11085e-04 DD step 14213999 load imb.: force 17.1% Step Time Lambda 14214000 284280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86598e+03 1.22137e+04 4.31727e+01 4.87904e+01 -9.08112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45351e+04 -1.51975e+04 -1.25372e+05 3.13032e+04 -9.40689e+04 Temperature Pressure (bar) Constr. rmsd 2.99430e+02 -3.81454e+01 2.00207e-04 DD step 14214499 load imb.: force 20.2% Step Time Lambda 14214500 284290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11490e+03 1.23033e+04 2.41496e+01 7.29632e+01 -9.08239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53706e+04 -1.53696e+04 -1.26049e+05 3.13800e+04 -9.46688e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 -4.91984e+01 2.00777e-04 DD step 14214999 load imb.: force 19.8% Step Time Lambda 14215000 284300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14198e+03 1.23712e+04 3.32967e+01 6.05529e+01 -9.16618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44253e+04 -1.52807e+04 -1.25761e+05 3.10937e+04 -9.46671e+04 Temperature Pressure (bar) Constr. rmsd 2.97426e+02 2.81880e+01 1.86882e-04 DD step 14215499 load imb.: force 17.4% Step Time Lambda 14215500 284310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00016e+03 1.23375e+04 5.40184e+01 7.74400e+01 -9.13155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45751e+04 -1.52422e+04 -1.25664e+05 3.17530e+04 -9.39106e+04 Temperature Pressure (bar) Constr. rmsd 3.03733e+02 1.66516e+00 2.10061e-04 DD step 14215999 load imb.: force 21.5% Step Time Lambda 14216000 284320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02075e+03 1.24427e+04 3.29836e+01 5.90556e+01 -9.13474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47719e+04 -1.53513e+04 -1.25915e+05 3.14412e+04 -9.44738e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 -6.46981e+01 1.97540e-04 DD step 14216499 load imb.: force 24.1% Step Time Lambda 14216500 284330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06071e+03 1.19581e+04 5.23532e+01 4.97761e+01 -9.15198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43643e+04 -1.51169e+04 -1.25880e+05 3.12275e+04 -9.46525e+04 Temperature Pressure (bar) Constr. rmsd 2.98707e+02 3.28519e+01 2.03722e-04 DD step 14216999 load imb.: force 21.5% Step Time Lambda 14217000 284340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93315e+03 1.22772e+04 2.88833e+01 6.96582e+01 -9.10728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47478e+04 -1.51245e+04 -1.25636e+05 3.11543e+04 -9.44819e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 4.61872e+01 1.88121e-04 DD step 14217499 load imb.: force 19.4% Step Time Lambda 14217500 284350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97720e+03 1.19770e+04 2.92860e+01 5.62524e+01 -9.13345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43919e+04 -1.50445e+04 -1.25731e+05 3.12594e+04 -9.44717e+04 Temperature Pressure (bar) Constr. rmsd 2.99011e+02 -3.36698e+01 1.76248e-04 DD step 14217999 load imb.: force 17.7% Step Time Lambda 14218000 284360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92070e+03 1.20982e+04 3.53587e+01 7.21399e+01 -9.05319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47646e+04 -1.51699e+04 -1.25340e+05 3.13902e+04 -9.39497e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 -2.02732e+01 1.97672e-04 DD step 14218499 load imb.: force 19.0% Step Time Lambda 14218500 284370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20248e+03 1.23544e+04 3.02022e+01 6.91356e+01 -9.12939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51240e+04 -1.52572e+04 -1.26019e+05 3.13322e+04 -9.46868e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 4.47202e+01 1.94935e-04 DD step 14218999 load imb.: force 17.5% Step Time Lambda 14219000 284380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08962e+03 1.23205e+04 3.90286e+01 5.77147e+01 -9.07727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44690e+04 -1.53427e+04 -1.25077e+05 3.16871e+04 -9.33904e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 -9.10881e+01 1.94692e-04 DD step 14219499 load imb.: force 23.1% Step Time Lambda 14219500 284390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03185e+03 1.22323e+04 3.79115e+01 6.09567e+01 -9.11890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44602e+04 -1.52554e+04 -1.25542e+05 3.15224e+04 -9.40191e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 1.14577e+01 1.91826e-04 DD step 14219999 load imb.: force 23.0% Step Time Lambda 14220000 284400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15482e+03 1.22371e+04 4.72949e+01 4.80227e+01 -9.10388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51161e+04 -1.53483e+04 -1.26016e+05 3.10106e+04 -9.50053e+04 Temperature Pressure (bar) Constr. rmsd 2.96632e+02 -1.17532e+02 1.92997e-04 DD step 14220499 load imb.: force 20.5% Step Time Lambda 14220500 284410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21388e+03 1.21927e+04 4.11334e+01 5.74414e+01 -9.10884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46362e+04 -1.53606e+04 -1.25580e+05 3.11067e+04 -9.44733e+04 Temperature Pressure (bar) Constr. rmsd 2.97551e+02 4.98665e+00 1.94417e-04 DD step 14220999 load imb.: force 17.7% Step Time Lambda 14221000 284420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24076e+03 1.24361e+04 2.78659e+01 4.63133e+01 -9.09730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49090e+04 -1.53437e+04 -1.25475e+05 3.10922e+04 -9.43823e+04 Temperature Pressure (bar) Constr. rmsd 2.97412e+02 2.22217e+00 1.99932e-04 DD step 14221499 load imb.: force 20.0% Step Time Lambda 14221500 284430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29356e+03 1.20882e+04 3.82963e+01 7.00694e+01 -9.15948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47407e+04 -1.53530e+04 -1.26198e+05 3.16392e+04 -9.45591e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 9.52973e+00 1.94733e-04 DD step 14221999 load imb.: force 22.7% Step Time Lambda 14222000 284440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07879e+03 1.22627e+04 3.03028e+01 6.37633e+01 -9.11468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50829e+04 -1.54307e+04 -1.26225e+05 3.14621e+04 -9.47626e+04 Temperature Pressure (bar) Constr. rmsd 3.00951e+02 1.61162e+01 2.03950e-04 DD step 14222499 load imb.: force 18.4% Step Time Lambda 14222500 284450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13844e+03 1.22396e+04 3.98102e+01 5.38652e+01 -9.10649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46820e+04 -1.52293e+04 -1.25504e+05 3.17521e+04 -9.37524e+04 Temperature Pressure (bar) Constr. rmsd 3.03724e+02 -8.78894e+00 2.03438e-04 DD step 14222999 load imb.: force 16.8% Step Time Lambda 14223000 284460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92109e+03 1.23657e+04 4.70638e+01 4.89464e+01 -9.07703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49368e+04 -1.51528e+04 -1.25477e+05 3.11219e+04 -9.43552e+04 Temperature Pressure (bar) Constr. rmsd 2.97696e+02 2.75503e+01 1.90607e-04 DD step 14223499 load imb.: force 21.5% Step Time Lambda 14223500 284470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10007e+03 1.22699e+04 5.60721e+01 6.03813e+01 -9.11475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52078e+04 -1.52952e+04 -1.26164e+05 3.13804e+04 -9.47837e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 5.89112e+01 2.07858e-04 DD step 14223999 load imb.: force 19.6% Step Time Lambda 14224000 284480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98837e+03 1.22553e+04 3.54060e+01 5.34620e+01 -9.01816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44988e+04 -1.52773e+04 -1.24625e+05 3.15412e+04 -9.30840e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 3.35005e+01 1.93163e-04 DD step 14224499 load imb.: force 18.7% Step Time Lambda 14224500 284490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08532e+03 1.21129e+04 2.87007e+01 6.35554e+01 -9.15239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41204e+04 -1.51887e+04 -1.25543e+05 3.16566e+04 -9.38860e+04 Temperature Pressure (bar) Constr. rmsd 3.02811e+02 1.27010e+01 1.96892e-04 DD step 14224999 load imb.: force 18.2% Step Time Lambda 14225000 284500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97793e+03 1.20921e+04 3.74916e+01 5.71339e+01 -9.10745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41145e+04 -1.50877e+04 -1.25112e+05 3.17508e+04 -9.33612e+04 Temperature Pressure (bar) Constr. rmsd 3.03712e+02 2.60564e-01 1.88534e-04 DD step 14225499 load imb.: force 15.9% Step Time Lambda 14225500 284510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15731e+03 1.20203e+04 4.32013e+01 6.36817e+01 -9.18549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44888e+04 -1.52649e+04 -1.26324e+05 3.15285e+04 -9.47956e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 8.10733e+01 2.00057e-04 DD step 14225999 load imb.: force 18.9% Step Time Lambda 14226000 284520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14184e+03 1.23002e+04 2.94610e+01 4.60644e+01 -9.14414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49062e+04 -1.53848e+04 -1.26215e+05 3.20194e+04 -9.41955e+04 Temperature Pressure (bar) Constr. rmsd 3.06281e+02 3.46725e+01 2.00775e-04 DD step 14226499 load imb.: force 17.6% Step Time Lambda 14226500 284530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13594e+03 1.21779e+04 3.33168e+01 5.78070e+01 -9.11593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45026e+04 -1.51957e+04 -1.25453e+05 3.18118e+04 -9.36408e+04 Temperature Pressure (bar) Constr. rmsd 3.04295e+02 8.45838e+01 2.01240e-04 DD step 14226999 load imb.: force 19.9% Step Time Lambda 14227000 284540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02603e+03 1.23575e+04 4.59450e+01 6.15248e+01 -9.08566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50518e+04 -1.51978e+04 -1.25615e+05 3.15792e+04 -9.40361e+04 Temperature Pressure (bar) Constr. rmsd 3.02070e+02 -4.45111e+01 2.00929e-04 DD step 14227499 load imb.: force 18.2% Step Time Lambda 14227500 284550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04050e+03 1.22516e+04 4.20051e+01 5.45486e+01 -9.12903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49789e+04 -1.51333e+04 -1.26014e+05 3.12718e+04 -9.47420e+04 Temperature Pressure (bar) Constr. rmsd 2.99130e+02 3.17200e+01 2.08021e-04 DD step 14227999 load imb.: force 23.8% Step Time Lambda 14228000 284560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23788e+03 1.22444e+04 4.80552e+01 5.03151e+01 -9.15965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46604e+04 -1.53404e+04 -1.26017e+05 3.11910e+04 -9.48257e+04 Temperature Pressure (bar) Constr. rmsd 2.98357e+02 -1.10420e+02 1.96308e-04 DD step 14228499 load imb.: force 18.2% Step Time Lambda 14228500 284570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99438e+03 1.24758e+04 3.12909e+01 5.15176e+01 -9.13616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49458e+04 -1.53294e+04 -1.26084e+05 3.14593e+04 -9.46245e+04 Temperature Pressure (bar) Constr. rmsd 3.00924e+02 2.38934e+01 1.90247e-04 DD step 14228999 load imb.: force 20.6% Step Time Lambda 14229000 284580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87527e+03 1.19365e+04 3.02036e+01 5.77291e+01 -9.14130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43395e+04 -1.51526e+04 -1.26005e+05 3.11837e+04 -9.48216e+04 Temperature Pressure (bar) Constr. rmsd 2.98287e+02 -1.19551e+02 2.01731e-04 DD step 14229499 load imb.: force 20.8% Step Time Lambda 14229500 284590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94042e+03 1.22155e+04 4.38069e+01 5.62481e+01 -9.15633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55102e+04 -1.52586e+04 -1.27076e+05 3.14494e+04 -9.56266e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 -1.68510e+01 2.04979e-04 DD step 14229999 load imb.: force 19.6% Step Time Lambda 14230000 284600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20860e+03 1.22316e+04 3.83461e+01 5.30031e+01 -9.12681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46276e+04 -1.52118e+04 -1.25576e+05 3.13190e+04 -9.42569e+04 Temperature Pressure (bar) Constr. rmsd 2.99581e+02 -2.04002e+01 1.98942e-04 DD step 14230499 load imb.: force 21.9% Step Time Lambda 14230500 284610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20919e+03 1.23001e+04 2.29754e+01 6.49611e+01 -9.12973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53042e+04 -1.54642e+04 -1.26468e+05 3.12213e+04 -9.52472e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 3.28029e+01 2.07132e-04 DD step 14230999 load imb.: force 20.5% Step Time Lambda 14231000 284620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80043e+03 1.22439e+04 1.69884e+01 5.28575e+01 -9.18766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48010e+04 -1.52108e+04 -1.26774e+05 3.15119e+04 -9.52623e+04 Temperature Pressure (bar) Constr. rmsd 3.01427e+02 -4.22419e+00 1.96511e-04 DD step 14231499 load imb.: force 22.3% Step Time Lambda 14231500 284630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14939e+03 1.22688e+04 3.29999e+01 6.61592e+01 -9.19226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49964e+04 -1.52961e+04 -1.26698e+05 3.15950e+04 -9.51028e+04 Temperature Pressure (bar) Constr. rmsd 3.02222e+02 8.86428e+00 2.02296e-04 DD step 14231999 load imb.: force 19.4% Step Time Lambda 14232000 284640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20088e+03 1.23870e+04 3.90545e+01 7.55425e+01 -9.13011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50158e+04 -1.53201e+04 -1.25934e+05 3.09368e+04 -9.49977e+04 Temperature Pressure (bar) Constr. rmsd 2.95926e+02 -1.31359e+01 2.00318e-04 DD step 14232499 load imb.: force 19.9% Step Time Lambda 14232500 284650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22094e+03 1.20692e+04 3.42370e+01 4.21960e+01 -9.16371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45176e+04 -1.52069e+04 -1.25995e+05 3.13061e+04 -9.46889e+04 Temperature Pressure (bar) Constr. rmsd 2.99458e+02 -8.76874e+00 1.98660e-04 DD step 14232999 load imb.: force 19.1% Step Time Lambda 14233000 284660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92148e+03 1.23591e+04 2.61536e+01 5.09176e+01 -9.04764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51116e+04 -1.52196e+04 -1.25450e+05 3.15943e+04 -9.38556e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 -3.44115e+01 1.97325e-04 DD step 14233499 load imb.: force 18.4% Step Time Lambda 14233500 284670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91587e+03 1.25569e+04 4.30674e+01 4.20482e+01 -9.13659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48818e+04 -1.53692e+04 -1.26059e+05 3.14427e+04 -9.46163e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 -4.26409e+01 1.95106e-04 DD step 14233999 load imb.: force 18.4% Step Time Lambda 14234000 284680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20283e+03 1.21866e+04 4.41752e+01 6.91492e+01 -9.12119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45370e+04 -1.51930e+04 -1.25439e+05 3.12995e+04 -9.41396e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 2.37190e+01 2.02459e-04 DD step 14234499 load imb.: force 22.4% Step Time Lambda 14234500 284690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18494e+03 1.23199e+04 4.97166e+01 4.95957e+01 -9.15901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50314e+04 -1.53943e+04 -1.26412e+05 3.12651e+04 -9.51466e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 -4.02047e+01 2.02421e-04 DD step 14234999 load imb.: force 16.5% Step Time Lambda 14235000 284700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05223e+03 1.24748e+04 3.62981e+01 8.16895e+01 -9.12045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55064e+04 -1.54343e+04 -1.26500e+05 3.11717e+04 -9.53285e+04 Temperature Pressure (bar) Constr. rmsd 2.98172e+02 -2.48027e+01 1.95999e-04 DD step 14235499 load imb.: force 22.0% Step Time Lambda 14235500 284710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09199e+03 1.22371e+04 4.03320e+01 5.65184e+01 -9.11721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46209e+04 -1.52554e+04 -1.25622e+05 3.12790e+04 -9.43435e+04 Temperature Pressure (bar) Constr. rmsd 2.99199e+02 -1.92962e+01 2.00152e-04 DD step 14235999 load imb.: force 17.2% Step Time Lambda 14236000 284720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05999e+03 1.22844e+04 3.40577e+01 6.96549e+01 -9.15089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54354e+04 -1.51972e+04 -1.26693e+05 3.10028e+04 -9.56906e+04 Temperature Pressure (bar) Constr. rmsd 2.96557e+02 -8.02957e+01 1.97722e-04 DD step 14236499 load imb.: force 19.9% Step Time Lambda 14236500 284730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04899e+03 1.23676e+04 2.54365e+01 6.51589e+01 -9.09575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46781e+04 -1.52802e+04 -1.25409e+05 3.11634e+04 -9.42452e+04 Temperature Pressure (bar) Constr. rmsd 2.98093e+02 1.74768e+01 1.91878e-04 DD step 14236999 load imb.: force 18.8% Step Time Lambda 14237000 284740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26667e+03 1.20818e+04 3.52368e+01 5.81485e+01 -9.18235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47800e+04 -1.52140e+04 -1.26376e+05 3.16715e+04 -9.47041e+04 Temperature Pressure (bar) Constr. rmsd 3.02954e+02 5.34614e+01 1.96513e-04 DD step 14237499 load imb.: force 21.4% Step Time Lambda 14237500 284750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20142e+03 1.23405e+04 4.05976e+01 8.04720e+01 -9.13111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47418e+04 -1.52692e+04 -1.25659e+05 3.17634e+04 -9.38958e+04 Temperature Pressure (bar) Constr. rmsd 3.03832e+02 7.15122e+01 1.98440e-04 DD step 14237999 load imb.: force 18.5% Step Time Lambda 14238000 284760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12647e+03 1.25306e+04 2.89869e+01 6.24449e+01 -9.13642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49315e+04 -1.54266e+04 -1.25974e+05 3.11817e+04 -9.47920e+04 Temperature Pressure (bar) Constr. rmsd 2.98268e+02 -9.75906e+00 1.89638e-04 DD step 14238499 load imb.: force 19.2% Step Time Lambda 14238500 284770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98416e+03 1.22615e+04 5.52361e+01 6.34919e+01 -9.13048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.53002e+04 -1.26002e+05 3.07191e+04 -9.52833e+04 Temperature Pressure (bar) Constr. rmsd 2.93843e+02 1.12768e+01 1.95789e-04 DD step 14238999 load imb.: force 19.2% Step Time Lambda 14239000 284780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20640e+03 1.25120e+04 7.46395e+01 6.11352e+01 -9.24990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53259e+04 -1.54884e+04 -1.27459e+05 3.13663e+04 -9.60927e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 -7.12291e+00 2.01124e-04 DD step 14239499 load imb.: force 18.9% Step Time Lambda 14239500 284790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98983e+03 1.21848e+04 2.82487e+01 4.02170e+01 -9.12920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48907e+04 -1.52486e+04 -1.26188e+05 3.10139e+04 -9.51744e+04 Temperature Pressure (bar) Constr. rmsd 2.96663e+02 1.89116e+01 1.91447e-04 DD step 14239999 load imb.: force 18.0% Step Time Lambda 14240000 284800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12429e+03 1.23334e+04 2.51263e+01 5.08539e+01 -9.10310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48634e+04 -1.54810e+04 -1.25842e+05 3.13586e+04 -9.44832e+04 Temperature Pressure (bar) Constr. rmsd 2.99960e+02 -2.85435e+01 2.06035e-04 DD step 14240499 load imb.: force 20.3% Step Time Lambda 14240500 284810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18340e+03 1.23234e+04 4.89516e+01 6.26054e+01 -9.13111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49702e+04 -1.53016e+04 -1.25964e+05 3.13486e+04 -9.46159e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 1.23281e+00 1.98367e-04 DD step 14240999 load imb.: force 18.7% Step Time Lambda 14241000 284820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80970e+03 1.24142e+04 2.72722e+01 6.38471e+01 -9.06017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49772e+04 -1.52247e+04 -1.25489e+05 3.13929e+04 -9.40957e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -2.51649e+01 1.95690e-04 DD step 14241499 load imb.: force 17.6% Step Time Lambda 14241500 284830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01856e+03 1.21938e+04 2.86002e+01 5.39851e+01 -9.12988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44462e+04 -1.52053e+04 -1.25655e+05 3.14509e+04 -9.42043e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 3.02452e+01 1.93441e-04 DD step 14241999 load imb.: force 22.0% Step Time Lambda 14242000 284840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88434e+03 1.23514e+04 3.72720e+01 6.16093e+01 -9.15565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46031e+04 -1.53190e+04 -1.26144e+05 3.09260e+04 -9.52179e+04 Temperature Pressure (bar) Constr. rmsd 2.95822e+02 -1.01351e+02 1.86145e-04 DD step 14242499 load imb.: force 20.4% Step Time Lambda 14242500 284850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03558e+03 1.22651e+04 4.23692e+01 7.22642e+01 -9.12193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48277e+04 -1.52424e+04 -1.25874e+05 3.12970e+04 -9.45770e+04 Temperature Pressure (bar) Constr. rmsd 2.99371e+02 -8.41017e+00 1.93473e-04 DD step 14242999 load imb.: force 18.6% Step Time Lambda 14243000 284860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33823e+03 1.22897e+04 3.13660e+01 7.62280e+01 -9.12841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53235e+04 -1.53324e+04 -1.26205e+05 3.13679e+04 -9.48367e+04 Temperature Pressure (bar) Constr. rmsd 3.00049e+02 -4.77492e+01 1.89570e-04 DD step 14243499 load imb.: force 19.6% Step Time Lambda 14243500 284870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24689e+03 1.22891e+04 3.45958e+01 6.50206e+01 -9.12649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52533e+04 -1.53862e+04 -1.26269e+05 3.13115e+04 -9.49573e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 -4.79538e+01 1.95480e-04 DD step 14243999 load imb.: force 21.6% Step Time Lambda 14244000 284880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16393e+03 1.21687e+04 5.83111e+01 5.21427e+01 -9.16826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47230e+04 -1.53691e+04 -1.26332e+05 3.10638e+04 -9.52678e+04 Temperature Pressure (bar) Constr. rmsd 2.97140e+02 -2.56011e+01 2.01827e-04 DD step 14244499 load imb.: force 17.3% Step Time Lambda 14244500 284890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17884e+03 1.21647e+04 3.39894e+01 7.09044e+01 -9.13297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41513e+04 -1.52204e+04 -1.25253e+05 3.13167e+04 -9.39363e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 7.69948e+01 1.96654e-04 DD step 14244999 load imb.: force 21.5% Step Time Lambda 14245000 284900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05853e+03 1.21707e+04 2.35279e+01 6.25090e+01 -9.10595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47771e+04 -1.53104e+04 -1.25832e+05 3.10844e+04 -9.47472e+04 Temperature Pressure (bar) Constr. rmsd 2.97337e+02 -8.09187e+01 1.91266e-04 DD step 14245499 load imb.: force 21.3% Step Time Lambda 14245500 284910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93280e+03 1.21774e+04 2.53229e+01 7.93162e+01 -9.15114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46651e+04 -1.51859e+04 -1.26148e+05 3.09870e+04 -9.51605e+04 Temperature Pressure (bar) Constr. rmsd 2.96406e+02 -3.53779e+01 1.90947e-04 DD step 14245999 load imb.: force 17.9% Step Time Lambda 14246000 284920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13880e+03 1.22845e+04 2.63201e+01 7.41775e+01 -9.14620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53927e+04 -1.53330e+04 -1.26664e+05 3.14695e+04 -9.51944e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 3.54279e+01 1.92065e-04 DD step 14246499 load imb.: force 19.5% Step Time Lambda 14246500 284930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05036e+03 1.23201e+04 4.37851e+01 5.50473e+01 -9.14535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49144e+04 -1.52914e+04 -1.26190e+05 3.13309e+04 -9.48590e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 2.12469e+01 1.84896e-04 DD step 14246999 load imb.: force 19.5% Step Time Lambda 14247000 284940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95738e+03 1.21849e+04 3.64236e+01 6.91643e+01 -9.15438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44026e+04 -1.51623e+04 -1.25861e+05 3.11009e+04 -9.47600e+04 Temperature Pressure (bar) Constr. rmsd 2.97495e+02 -1.63418e+01 2.00937e-04 DD step 14247499 load imb.: force 21.2% Step Time Lambda 14247500 284950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11869e+03 1.23880e+04 3.43888e+01 5.44775e+01 -9.14200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48757e+04 -1.53035e+04 -1.26004e+05 3.14720e+04 -9.45316e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 2.09430e+01 2.08148e-04 DD step 14247999 load imb.: force 16.5% Step Time Lambda 14248000 284960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17813e+03 1.21859e+04 2.65167e+01 6.32545e+01 -9.16510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45745e+04 -1.52036e+04 -1.25975e+05 3.13452e+04 -9.46300e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 -6.35237e+00 2.12655e-04 DD step 14248499 load imb.: force 18.4% Step Time Lambda 14248500 284970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98873e+03 1.21726e+04 4.07612e+01 8.43094e+01 -9.08770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48804e+04 -1.51669e+04 -1.25638e+05 3.13413e+04 -9.42965e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 -4.90150e+01 1.96671e-04 DD step 14248999 load imb.: force 16.9% Step Time Lambda 14249000 284980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83537e+03 1.21306e+04 3.40191e+01 8.06579e+01 -9.10607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43903e+04 -1.51215e+04 -1.25492e+05 3.13312e+04 -9.41606e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 6.69679e+00 1.87751e-04 DD step 14249499 load imb.: force 17.9% Step Time Lambda 14249500 284990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04175e+03 1.23563e+04 3.92627e+01 7.19342e+01 -9.13837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46960e+04 -1.53054e+04 -1.25876e+05 3.16014e+04 -9.42744e+04 Temperature Pressure (bar) Constr. rmsd 3.02283e+02 -2.31699e+01 1.82178e-04 DD step 14249999 load imb.: force 19.7% Step Time Lambda 14250000 285000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05327e+03 1.21307e+04 3.23866e+01 7.46251e+01 -9.08838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47008e+04 -1.52047e+04 -1.25498e+05 3.17683e+04 -9.37300e+04 Temperature Pressure (bar) Constr. rmsd 3.03879e+02 4.53273e+01 2.02158e-04 DD step 14250499 load imb.: force 21.4% Step Time Lambda 14250500 285010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95408e+03 1.23705e+04 5.67073e+01 6.06124e+01 -9.07100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53296e+04 -1.54131e+04 -1.26011e+05 3.12965e+04 -9.47144e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 2.28107e+01 1.89571e-04 DD step 14250999 load imb.: force 17.6% Step Time Lambda 14251000 285020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90315e+03 1.22465e+04 3.67198e+01 3.61587e+01 -9.12886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47431e+04 -1.53022e+04 -1.26111e+05 3.14719e+04 -9.46395e+04 Temperature Pressure (bar) Constr. rmsd 3.01044e+02 3.61025e+01 2.08073e-04 DD step 14251499 load imb.: force 18.3% Step Time Lambda 14251500 285030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13531e+03 1.19944e+04 3.48030e+01 7.89783e+01 -9.15588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42796e+04 -1.51952e+04 -1.25790e+05 3.16046e+04 -9.41857e+04 Temperature Pressure (bar) Constr. rmsd 3.02313e+02 -2.92831e+01 1.95278e-04 DD step 14251999 load imb.: force 17.0% Step Time Lambda 14252000 285040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08027e+03 1.20532e+04 4.21823e+01 6.21203e+01 -9.14029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49639e+04 -1.52377e+04 -1.26367e+05 3.16642e+04 -9.47025e+04 Temperature Pressure (bar) Constr. rmsd 3.02884e+02 1.13318e+02 1.95878e-04 DD step 14252499 load imb.: force 18.4% Step Time Lambda 14252500 285050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39340e+03 1.24404e+04 4.36780e+01 5.10749e+01 -9.14281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57256e+04 -1.56289e+04 -1.26854e+05 3.17493e+04 -9.51047e+04 Temperature Pressure (bar) Constr. rmsd 3.03698e+02 2.77529e+01 1.95768e-04 DD step 14252999 load imb.: force 16.3% Step Time Lambda 14253000 285060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14506e+03 1.22038e+04 3.89791e+01 6.00858e+01 -9.15561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48685e+04 -1.53570e+04 -1.26334e+05 3.15125e+04 -9.48212e+04 Temperature Pressure (bar) Constr. rmsd 3.01432e+02 2.43301e+01 1.93657e-04 DD step 14253499 load imb.: force 18.7% Step Time Lambda 14253500 285070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98302e+03 1.23621e+04 5.13345e+01 5.02229e+01 -9.16813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49148e+04 -1.53720e+04 -1.26522e+05 3.14377e+04 -9.50838e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 -1.34882e+01 2.02868e-04 DD step 14253999 load imb.: force 16.9% Step Time Lambda 14254000 285080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09420e+03 1.23957e+04 4.83874e+01 4.71910e+01 -9.11609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53681e+04 -1.52971e+04 -1.26241e+05 3.09193e+04 -9.53212e+04 Temperature Pressure (bar) Constr. rmsd 2.95758e+02 2.62410e+01 2.03994e-04 DD step 14254499 load imb.: force 20.8% Step Time Lambda 14254500 285090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09622e+03 1.23229e+04 4.06418e+01 6.25678e+01 -9.13538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52344e+04 -1.53349e+04 -1.26401e+05 3.18334e+04 -9.45673e+04 Temperature Pressure (bar) Constr. rmsd 3.04502e+02 1.36754e+00 2.00537e-04 DD step 14254999 load imb.: force 20.4% Step Time Lambda 14255000 285100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10328e+03 1.22607e+04 4.72565e+01 6.02632e+01 -9.10507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54539e+04 -1.52684e+04 -1.26301e+05 3.17244e+04 -9.45771e+04 Temperature Pressure (bar) Constr. rmsd 3.03460e+02 -6.37160e+00 2.06787e-04 DD step 14255499 load imb.: force 22.8% Step Time Lambda 14255500 285110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18753e+03 1.23261e+04 3.51230e+01 6.67019e+01 -9.17336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51953e+04 -1.53324e+04 -1.26646e+05 3.12997e+04 -9.53461e+04 Temperature Pressure (bar) Constr. rmsd 2.99397e+02 -9.99826e+01 1.93045e-04 DD step 14255999 load imb.: force 19.8% Step Time Lambda 14256000 285120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14231e+03 1.18170e+04 3.36418e+01 4.88364e+01 -9.11751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37927e+04 -1.49028e+04 -1.24829e+05 3.18926e+04 -9.29362e+04 Temperature Pressure (bar) Constr. rmsd 3.05068e+02 1.25451e+01 2.07838e-04 DD step 14256499 load imb.: force 17.2% Step Time Lambda 14256500 285130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06882e+03 1.22169e+04 4.44452e+01 6.61918e+01 -9.11525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51347e+04 -1.53299e+04 -1.26221e+05 3.09826e+04 -9.52382e+04 Temperature Pressure (bar) Constr. rmsd 2.96363e+02 -1.74590e+01 1.91823e-04 DD step 14256999 load imb.: force 20.7% Step Time Lambda 14257000 285140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89701e+03 1.18886e+04 3.11424e+01 5.03917e+01 -9.08512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39430e+04 -1.49551e+04 -1.24882e+05 3.14293e+04 -9.34529e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 2.29525e+01 1.90039e-04 DD step 14257499 load imb.: force 17.6% Step Time Lambda 14257500 285150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01114e+03 1.22294e+04 5.91809e+01 4.49938e+01 -9.14248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51136e+04 -1.53619e+04 -1.26556e+05 3.12407e+04 -9.53148e+04 Temperature Pressure (bar) Constr. rmsd 2.98833e+02 -4.88592e+01 1.97850e-04 DD step 14257999 load imb.: force 18.2% Step Time Lambda 14258000 285160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12178e+03 1.21082e+04 2.77551e+01 6.72311e+01 -9.13182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44918e+04 -1.51592e+04 -1.25644e+05 3.13916e+04 -9.42527e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 4.45140e+00 1.89873e-04 DD step 14258499 load imb.: force 17.0% Step Time Lambda 14258500 285170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09379e+03 1.21800e+04 3.38950e+01 5.28959e+01 -9.11499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49667e+04 -1.53179e+04 -1.26074e+05 3.15024e+04 -9.45715e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 2.16054e+01 1.99937e-04 DD step 14258999 load imb.: force 17.2% Step Time Lambda 14259000 285180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20175e+03 1.22007e+04 3.00020e+01 6.11914e+01 -9.12796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47647e+04 -1.52204e+04 -1.25771e+05 3.14280e+04 -9.43431e+04 Temperature Pressure (bar) Constr. rmsd 3.00624e+02 4.81207e+01 1.92883e-04 DD step 14259499 load imb.: force 19.1% Step Time Lambda 14259500 285190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13328e+03 1.20320e+04 4.58972e+01 6.94394e+01 -9.15382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38889e+04 -1.50432e+04 -1.25190e+05 3.11218e+04 -9.40679e+04 Temperature Pressure (bar) Constr. rmsd 2.97695e+02 2.94610e+01 1.95939e-04 DD step 14259999 load imb.: force 20.5% Step Time Lambda 14260000 285200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05446e+03 1.22957e+04 2.49716e+01 7.59724e+01 -9.14988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49099e+04 -1.52030e+04 -1.26161e+05 3.16780e+04 -9.44827e+04 Temperature Pressure (bar) Constr. rmsd 3.03015e+02 -1.04754e+02 1.93133e-04 DD step 14260499 load imb.: force 19.4% Step Time Lambda 14260500 285210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10789e+03 1.22708e+04 2.90291e+01 6.68348e+01 -9.10108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48943e+04 -1.52498e+04 -1.25680e+05 3.12524e+04 -9.44280e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 2.47794e+01 1.99364e-04 DD step 14260999 load imb.: force 17.1% Step Time Lambda 14261000 285220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07043e+03 1.22578e+04 4.64560e+01 7.99218e+01 -9.13299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48517e+04 -1.51432e+04 -1.25870e+05 3.12873e+04 -9.45829e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 5.29005e+01 1.86781e-04 DD step 14261499 load imb.: force 21.3% Step Time Lambda 14261500 285230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26039e+03 1.22060e+04 2.63739e+01 5.47017e+01 -9.13505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50373e+04 -1.51748e+04 -1.26015e+05 3.15926e+04 -9.44226e+04 Temperature Pressure (bar) Constr. rmsd 3.02199e+02 6.47028e+01 1.92553e-04 DD step 14261999 load imb.: force 20.1% Step Time Lambda 14262000 285240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87426e+03 1.22603e+04 3.47247e+01 6.64342e+01 -9.12794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46526e+04 -1.51279e+04 -1.25824e+05 3.13370e+04 -9.44871e+04 Temperature Pressure (bar) Constr. rmsd 2.99754e+02 -3.55712e+01 1.90417e-04 DD step 14262499 load imb.: force 17.7% Step Time Lambda 14262500 285250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14913e+03 1.23393e+04 3.64126e+01 8.13708e+01 -9.12704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46338e+04 -1.53700e+04 -1.25668e+05 3.14525e+04 -9.42155e+04 Temperature Pressure (bar) Constr. rmsd 3.00858e+02 -7.79425e+01 2.15079e-04 DD step 14262999 load imb.: force 16.3% Step Time Lambda 14263000 285260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03578e+03 1.21961e+04 2.32452e+01 8.57416e+01 -9.13003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.51842e+04 -1.25978e+05 3.18750e+04 -9.41034e+04 Temperature Pressure (bar) Constr. rmsd 3.04900e+02 2.36709e+01 1.93061e-04 DD step 14263499 load imb.: force 18.0% Step Time Lambda 14263500 285270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01345e+03 1.22766e+04 3.81692e+01 7.93511e+01 -9.16717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44477e+04 -1.53699e+04 -1.26082e+05 3.18608e+04 -9.42209e+04 Temperature Pressure (bar) Constr. rmsd 3.04764e+02 -4.19068e+01 2.02713e-04 DD step 14263999 load imb.: force 17.7% Step Time Lambda 14264000 285280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00036e+03 1.22876e+04 4.11254e+01 5.57790e+01 -9.13053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48075e+04 -1.52958e+04 -1.26024e+05 3.13403e+04 -9.46834e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 -6.18585e+01 1.92621e-04 DD step 14264499 load imb.: force 17.5% Step Time Lambda 14264500 285290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93586e+03 1.21881e+04 3.27986e+01 5.92216e+01 -9.11306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52513e+04 -1.51995e+04 -1.26365e+05 3.14375e+04 -9.49279e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 3.73555e+01 1.97408e-04 DD step 14264999 load imb.: force 19.5% Step Time Lambda 14265000 285300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06762e+03 1.23707e+04 2.27170e+01 6.44564e+01 -9.10576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51570e+04 -1.52924e+04 -1.25982e+05 3.11013e+04 -9.48802e+04 Temperature Pressure (bar) Constr. rmsd 2.97499e+02 -4.42009e+01 1.87786e-04 DD step 14265499 load imb.: force 19.6% Step Time Lambda 14265500 285310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06874e+03 1.21279e+04 3.85143e+01 7.05365e+01 -9.12009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48504e+04 -1.52237e+04 -1.25969e+05 3.13533e+04 -9.46161e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 7.67491e+01 1.97417e-04 DD step 14265999 load imb.: force 19.4% Step Time Lambda 14266000 285320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97794e+03 1.23548e+04 2.95620e+01 6.75553e+01 -9.11444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45041e+04 -1.51630e+04 -1.25382e+05 3.11577e+04 -9.42240e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 -5.95699e+01 1.99952e-04 DD step 14266499 load imb.: force 16.0% Step Time Lambda 14266500 285330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15190e+03 1.21582e+04 3.97486e+01 3.89489e+01 -9.11596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39805e+04 -1.52288e+04 -1.24980e+05 3.11017e+04 -9.38784e+04 Temperature Pressure (bar) Constr. rmsd 2.97503e+02 -7.89566e+01 2.04074e-04 DD step 14266999 load imb.: force 16.4% Step Time Lambda 14267000 285340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18593e+03 1.20518e+04 2.73897e+01 5.56632e+01 -9.16976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44207e+04 -1.51767e+04 -1.25974e+05 3.10762e+04 -9.48979e+04 Temperature Pressure (bar) Constr. rmsd 2.97259e+02 1.51524e+01 1.97115e-04 DD step 14267499 load imb.: force 18.2% Step Time Lambda 14267500 285350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96087e+03 1.22461e+04 3.85712e+01 5.96236e+01 -9.14125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48977e+04 -1.52928e+04 -1.26298e+05 3.13184e+04 -9.49793e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 4.60774e+00 2.00182e-04 DD step 14267999 load imb.: force 17.2% Step Time Lambda 14268000 285360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12986e+03 1.22551e+04 2.84812e+01 5.00492e+01 -9.06764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52389e+04 -1.53563e+04 -1.25808e+05 3.16124e+04 -9.41958e+04 Temperature Pressure (bar) Constr. rmsd 3.02388e+02 2.57444e+01 2.07545e-04 DD step 14268499 load imb.: force 19.6% Step Time Lambda 14268500 285370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31807e+03 1.22952e+04 4.53443e+01 6.81430e+01 -9.13838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45776e+04 -1.52373e+04 -1.25472e+05 3.15564e+04 -9.39155e+04 Temperature Pressure (bar) Constr. rmsd 3.01852e+02 -5.37253e+01 1.88738e-04 DD step 14268999 load imb.: force 18.2% Step Time Lambda 14269000 285380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94834e+03 1.19693e+04 3.65489e+01 6.79323e+01 -9.15018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47081e+04 -1.51032e+04 -1.26291e+05 3.12338e+04 -9.50572e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 1.01243e+02 1.87010e-04 DD step 14269499 load imb.: force 18.5% Step Time Lambda 14269500 285390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98962e+03 1.23468e+04 3.53009e+01 6.52122e+01 -9.12219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41798e+04 -1.51355e+04 -1.25100e+05 3.17249e+04 -9.33755e+04 Temperature Pressure (bar) Constr. rmsd 3.03464e+02 -1.54698e+01 1.93423e-04 DD step 14269999 load imb.: force 16.2% Step Time Lambda 14270000 285400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92245e+03 1.24184e+04 3.69087e+01 5.36104e+01 -9.03966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44439e+04 -1.51063e+04 -1.24515e+05 3.09953e+04 -9.35201e+04 Temperature Pressure (bar) Constr. rmsd 2.96486e+02 -3.23955e+01 1.86751e-04 DD step 14270499 load imb.: force 18.6% Step Time Lambda 14270500 285410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13541e+03 1.23104e+04 3.57940e+01 6.72367e+01 -9.09223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49013e+04 -1.52339e+04 -1.25509e+05 3.15702e+04 -9.39384e+04 Temperature Pressure (bar) Constr. rmsd 3.01984e+02 3.01470e+01 1.98538e-04 DD step 14270999 load imb.: force 17.5% Step Time Lambda 14271000 285420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13401e+03 1.22885e+04 3.92976e+01 5.88412e+01 -9.06686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50349e+04 -1.53027e+04 -1.25486e+05 3.18243e+04 -9.36612e+04 Temperature Pressure (bar) Constr. rmsd 3.04415e+02 7.82378e+01 2.02092e-04 DD step 14271499 load imb.: force 18.6% Step Time Lambda 14271500 285430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25734e+03 1.22946e+04 3.37747e+01 5.92787e+01 -9.12543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46240e+04 -1.52619e+04 -1.25495e+05 3.12008e+04 -9.42943e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 -1.34248e+00 1.86290e-04 DD step 14271999 load imb.: force 18.7% Step Time Lambda 14272000 285440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13159e+03 1.23196e+04 3.94742e+01 5.58273e+01 -9.12896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50763e+04 -1.53891e+04 -1.26209e+05 3.16932e+04 -9.45153e+04 Temperature Pressure (bar) Constr. rmsd 3.03161e+02 -4.37700e+01 2.05596e-04 DD step 14272499 load imb.: force 18.6% Step Time Lambda 14272500 285450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16237e+03 1.22144e+04 3.80475e+01 8.00275e+01 -9.12132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43748e+04 -1.52980e+04 -1.25391e+05 3.10656e+04 -9.43255e+04 Temperature Pressure (bar) Constr. rmsd 2.97158e+02 1.05883e+02 2.00820e-04 DD step 14272999 load imb.: force 17.8% Step Time Lambda 14273000 285460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08782e+03 1.24067e+04 3.40535e+01 7.80003e+01 -9.10504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50498e+04 -1.54306e+04 -1.25924e+05 3.18530e+04 -9.40714e+04 Temperature Pressure (bar) Constr. rmsd 3.04689e+02 4.28097e+01 1.98853e-04 DD step 14273499 load imb.: force 18.0% Step Time Lambda 14273500 285470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98866e+03 1.24415e+04 4.16936e+01 7.65909e+01 -9.09620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47780e+04 -1.52120e+04 -1.25404e+05 3.13289e+04 -9.40747e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 2.35473e+01 1.95198e-04 DD step 14273999 load imb.: force 21.0% Step Time Lambda 14274000 285480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08464e+03 1.22837e+04 5.50277e+01 5.31709e+01 -9.08253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46082e+04 -1.52103e+04 -1.25167e+05 3.10684e+04 -9.40989e+04 Temperature Pressure (bar) Constr. rmsd 2.97184e+02 -5.37263e+01 2.02408e-04 DD step 14274499 load imb.: force 20.9% Step Time Lambda 14274500 285490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08929e+03 1.22219e+04 5.22311e+01 5.52696e+01 -9.17935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43834e+04 -1.52685e+04 -1.26027e+05 3.12228e+04 -9.48039e+04 Temperature Pressure (bar) Constr. rmsd 2.98661e+02 -7.95685e+00 1.93199e-04 DD step 14274999 load imb.: force 20.1% Step Time Lambda 14275000 285500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10008e+03 1.21982e+04 3.49507e+01 5.87756e+01 -9.11852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53243e+04 -1.51376e+04 -1.26255e+05 3.15057e+04 -9.47494e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 2.78706e+01 2.03422e-04 DD step 14275499 load imb.: force 18.9% Step Time Lambda 14275500 285510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25398e+03 1.22598e+04 4.87751e+01 5.88122e+01 -9.18440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48175e+04 -1.52281e+04 -1.26268e+05 3.16553e+04 -9.46131e+04 Temperature Pressure (bar) Constr. rmsd 3.02798e+02 -2.18000e+01 1.95290e-04 DD step 14275999 load imb.: force 19.4% Step Time Lambda 14276000 285520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02977e+03 1.20666e+04 2.85171e+01 4.04913e+01 -9.09946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44614e+04 -1.51036e+04 -1.25394e+05 3.10600e+04 -9.43342e+04 Temperature Pressure (bar) Constr. rmsd 2.97104e+02 -4.83731e+01 1.92339e-04 DD step 14276499 load imb.: force 20.5% Step Time Lambda 14276500 285530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02249e+03 1.24025e+04 4.46060e+01 4.91642e+01 -9.21835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42952e+04 -1.51842e+04 -1.26144e+05 3.15674e+04 -9.45768e+04 Temperature Pressure (bar) Constr. rmsd 3.01958e+02 -7.76021e+00 1.98192e-04 DD step 14276999 load imb.: force 21.5% Step Time Lambda 14277000 285540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97102e+03 1.22807e+04 4.14102e+01 8.24113e+01 -9.12083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50672e+04 -1.51731e+04 -1.26073e+05 3.13724e+04 -9.47006e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 -5.23133e+01 1.92527e-04 DD step 14277499 load imb.: force 19.6% Step Time Lambda 14277500 285550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13381e+03 1.22636e+04 3.95611e+01 5.72572e+01 -9.12697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47503e+04 -1.53380e+04 -1.25864e+05 3.12221e+04 -9.46417e+04 Temperature Pressure (bar) Constr. rmsd 2.98655e+02 2.43468e+01 1.97881e-04 DD step 14277999 load imb.: force 19.8% Step Time Lambda 14278000 285560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06472e+03 1.22469e+04 3.60836e+01 4.07647e+01 -9.09600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41802e+04 -1.51497e+04 -1.24902e+05 3.15734e+04 -9.33281e+04 Temperature Pressure (bar) Constr. rmsd 3.02015e+02 -3.31075e+01 2.05829e-04 DD step 14278499 load imb.: force 22.5% Step Time Lambda 14278500 285570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20543e+03 1.23627e+04 2.54441e+01 5.75428e+01 -9.12796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44892e+04 -1.52560e+04 -1.25374e+05 3.14017e+04 -9.39719e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 3.21815e+01 1.89911e-04 DD step 14278999 load imb.: force 18.1% Step Time Lambda 14279000 285580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04349e+03 1.21539e+04 2.63369e+01 5.26641e+01 -9.09780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42402e+04 -1.52531e+04 -1.25195e+05 3.09381e+04 -9.42568e+04 Temperature Pressure (bar) Constr. rmsd 2.95938e+02 9.33688e+00 1.89997e-04 DD step 14279499 load imb.: force 20.3% Step Time Lambda 14279500 285590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04858e+03 1.20549e+04 3.40678e+01 6.10050e+01 -9.11225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40574e+04 -1.51155e+04 -1.25097e+05 3.11806e+04 -9.39162e+04 Temperature Pressure (bar) Constr. rmsd 2.98258e+02 -4.02838e+01 1.95250e-04 DD step 14279999 load imb.: force 20.7% Step Time Lambda 14280000 285600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98310e+03 1.22559e+04 3.28723e+01 4.55271e+01 -9.10597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48235e+04 -1.53107e+04 -1.25876e+05 3.17026e+04 -9.41738e+04 Temperature Pressure (bar) Constr. rmsd 3.03251e+02 -2.53545e+01 2.05497e-04 DD step 14280499 load imb.: force 19.5% Step Time Lambda 14280500 285610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99038e+03 1.23349e+04 2.73617e+01 7.06819e+01 -9.09374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49627e+04 -1.51616e+04 -1.25638e+05 3.16167e+04 -9.40217e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 4.38418e+01 1.97429e-04 DD step 14280999 load imb.: force 22.3% Step Time Lambda 14281000 285620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98742e+03 1.22825e+04 2.93349e+01 5.87164e+01 -9.12667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50717e+04 -1.52863e+04 -1.26267e+05 3.10009e+04 -9.52658e+04 Temperature Pressure (bar) Constr. rmsd 2.96539e+02 -4.10749e+00 1.92123e-04 DD step 14281499 load imb.: force 19.5% Step Time Lambda 14281500 285630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81310e+03 1.25422e+04 3.10976e+01 5.81751e+01 -9.08403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49130e+04 -1.52652e+04 -1.25574e+05 3.16967e+04 -9.38772e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 4.42871e+01 2.09927e-04 DD step 14281999 load imb.: force 21.4% Step Time Lambda 14282000 285640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14210e+03 1.21885e+04 3.57551e+01 6.16572e+01 -9.12885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44368e+04 -1.52911e+04 -1.25588e+05 3.11676e+04 -9.44207e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 -6.90938e+01 1.95727e-04 DD step 14282499 load imb.: force 19.8% Step Time Lambda 14282500 285650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09511e+03 1.23528e+04 4.76525e+01 6.62683e+01 -9.11828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52269e+04 -1.54934e+04 -1.26341e+05 3.18691e+04 -9.44721e+04 Temperature Pressure (bar) Constr. rmsd 3.04843e+02 2.79822e+01 1.87675e-04 DD step 14282999 load imb.: force 20.4% Step Time Lambda 14283000 285660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05149e+03 1.22767e+04 3.76409e+01 7.35454e+01 -9.10452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45977e+04 -1.51532e+04 -1.25357e+05 3.13053e+04 -9.40514e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 4.94948e+01 1.94624e-04 DD step 14283499 load imb.: force 19.2% Step Time Lambda 14283500 285670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10985e+03 1.21946e+04 4.08334e+01 9.03134e+01 -9.10812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46304e+04 -1.52049e+04 -1.25481e+05 3.11873e+04 -9.42937e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 3.96320e+01 1.94218e-04 DD step 14283999 load imb.: force 19.7% Step Time Lambda 14284000 285680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92114e+03 1.21395e+04 3.08239e+01 6.49970e+01 -9.09568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44617e+04 -1.50936e+04 -1.25356e+05 3.14870e+04 -9.38687e+04 Temperature Pressure (bar) Constr. rmsd 3.01188e+02 2.29490e+01 2.04870e-04 DD step 14284499 load imb.: force 18.1% Step Time Lambda 14284500 285690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95886e+03 1.21178e+04 2.04987e+01 4.97218e+01 -9.07798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48449e+04 -1.51867e+04 -1.25665e+05 3.13204e+04 -9.43441e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 -7.09422e+01 1.89124e-04 DD step 14284999 load imb.: force 18.8% Step Time Lambda 14285000 285700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98996e+03 1.21197e+04 3.07405e+01 5.07040e+01 -9.14614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47473e+04 -1.52600e+04 -1.26278e+05 3.14738e+04 -9.48038e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 1.76022e+01 2.03199e-04 DD step 14285499 load imb.: force 22.8% Step Time Lambda 14285500 285710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28635e+03 1.22503e+04 4.07935e+01 4.76869e+01 -9.11454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48319e+04 -1.53202e+04 -1.25672e+05 3.16777e+04 -9.39946e+04 Temperature Pressure (bar) Constr. rmsd 3.03013e+02 -9.00131e+01 2.00127e-04 DD step 14285999 load imb.: force 18.1% Step Time Lambda 14286000 285720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16324e+03 1.24307e+04 2.74712e+01 7.52778e+01 -9.10317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49642e+04 -1.54024e+04 -1.25702e+05 3.14621e+04 -9.42396e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 2.17599e+01 1.92678e-04 DD step 14286499 load imb.: force 22.0% Step Time Lambda 14286500 285730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11606e+03 1.21879e+04 3.20545e+01 4.49834e+01 -9.09715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50406e+04 -1.52166e+04 -1.25848e+05 3.15015e+04 -9.43463e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 5.78063e+01 1.92490e-04 DD step 14286999 load imb.: force 19.0% Step Time Lambda 14287000 285740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01905e+03 1.22555e+04 3.45994e+01 7.69791e+01 -9.11023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48573e+04 -1.51998e+04 -1.25773e+05 3.08502e+04 -9.49232e+04 Temperature Pressure (bar) Constr. rmsd 2.95097e+02 -1.04564e+01 1.95004e-04 DD step 14287499 load imb.: force 21.8% Step Time Lambda 14287500 285750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04037e+03 1.21666e+04 4.49884e+01 5.02324e+01 -9.12424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47637e+04 -1.50968e+04 -1.25801e+05 3.12681e+04 -9.45328e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 -4.45484e+01 1.94397e-04 DD step 14287999 load imb.: force 17.3% Step Time Lambda 14288000 285760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21128e+03 1.22952e+04 5.04726e+01 5.85755e+01 -9.09436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45142e+04 -1.53643e+04 -1.25207e+05 3.09131e+04 -9.42934e+04 Temperature Pressure (bar) Constr. rmsd 2.95699e+02 2.69253e+01 1.78655e-04 DD step 14288499 load imb.: force 19.5% Step Time Lambda 14288500 285770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94476e+03 1.22861e+04 3.79150e+01 6.98131e+01 -9.07651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47109e+04 -1.53474e+04 -1.25485e+05 3.19310e+04 -9.35538e+04 Temperature Pressure (bar) Constr. rmsd 3.05436e+02 -1.16824e+01 1.99322e-04 DD step 14288999 load imb.: force 20.3% Step Time Lambda 14289000 285780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18529e+03 1.21816e+04 5.44811e+01 5.50711e+01 -9.10522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48459e+04 -1.53034e+04 -1.25725e+05 3.16319e+04 -9.40931e+04 Temperature Pressure (bar) Constr. rmsd 3.02575e+02 -6.85197e+00 2.00841e-04 DD step 14289499 load imb.: force 19.1% Step Time Lambda 14289500 285790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95752e+03 1.23627e+04 3.51739e+01 5.50750e+01 -9.05917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46380e+04 -1.51389e+04 -1.24958e+05 3.13672e+04 -9.35909e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 -1.15053e+01 1.91798e-04 DD step 14289999 load imb.: force 21.7% Step Time Lambda 14290000 285800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00616e+03 1.23339e+04 4.16120e+01 6.44358e+01 -9.12749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48949e+04 -1.53288e+04 -1.26052e+05 3.11961e+04 -9.48564e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 7.63932e+01 2.05858e-04 DD step 14290499 load imb.: force 20.0% Step Time Lambda 14290500 285810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00911e+03 1.21445e+04 4.33980e+01 6.00631e+01 -9.09111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51897e+04 -1.52970e+04 -1.26141e+05 3.19616e+04 -9.41792e+04 Temperature Pressure (bar) Constr. rmsd 3.05728e+02 8.83711e+01 2.03953e-04 DD step 14290999 load imb.: force 22.2% Step Time Lambda 14291000 285820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04547e+03 1.21959e+04 4.06916e+01 5.92865e+01 -9.12205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48160e+04 -1.51758e+04 -1.25871e+05 3.13909e+04 -9.44801e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 5.17424e+01 1.95101e-04 DD step 14291499 load imb.: force 18.3% Step Time Lambda 14291500 285830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09190e+03 1.22635e+04 3.98630e+01 3.85352e+01 -9.10728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47507e+04 -1.52050e+04 -1.25595e+05 3.13877e+04 -9.42070e+04 Temperature Pressure (bar) Constr. rmsd 3.00239e+02 7.52702e+00 1.93867e-04 DD step 14291999 load imb.: force 20.0% Step Time Lambda 14292000 285840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11840e+03 1.23484e+04 4.48798e+01 6.90089e+01 -9.09228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50989e+04 -1.53297e+04 -1.25771e+05 3.11857e+04 -9.45851e+04 Temperature Pressure (bar) Constr. rmsd 2.98306e+02 -1.07498e+02 1.90351e-04 DD step 14292499 load imb.: force 20.1% Step Time Lambda 14292500 285850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92483e+03 1.22377e+04 4.68253e+01 6.99162e+01 -9.11072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49985e+04 -1.52757e+04 -1.26102e+05 3.13790e+04 -9.47230e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 1.63970e+02 2.02186e-04 DD step 14292999 load imb.: force 22.4% Step Time Lambda 14293000 285860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98143e+03 1.22683e+04 3.43831e+01 5.93640e+01 -9.11370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48736e+04 -1.52007e+04 -1.25868e+05 3.21315e+04 -9.37363e+04 Temperature Pressure (bar) Constr. rmsd 3.07354e+02 1.29028e+02 2.04764e-04 DD step 14293499 load imb.: force 17.7% Step Time Lambda 14293500 285870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95731e+03 1.21486e+04 4.95731e+01 6.67096e+01 -9.10796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45029e+04 -1.51804e+04 -1.25541e+05 3.14644e+04 -9.40765e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 1.61551e+01 1.90966e-04 DD step 14293999 load imb.: force 17.3% Step Time Lambda 14294000 285880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10184e+03 1.22873e+04 3.02459e+01 6.14792e+01 -9.15642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51146e+04 -1.51770e+04 -1.26375e+05 3.11738e+04 -9.52011e+04 Temperature Pressure (bar) Constr. rmsd 2.98192e+02 -5.17354e+00 1.94828e-04 DD step 14294499 load imb.: force 21.7% Step Time Lambda 14294500 285890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08402e+03 1.23039e+04 3.81443e+01 5.67271e+01 -9.10006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50492e+04 -1.52335e+04 -1.25800e+05 3.13030e+04 -9.44974e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 -4.49044e+01 1.90451e-04 DD step 14294999 load imb.: force 18.1% Step Time Lambda 14295000 285900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14792e+03 1.22676e+04 3.80907e+01 5.63456e+01 -9.16045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53295e+04 -1.53200e+04 -1.26744e+05 3.12428e+04 -9.55012e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 -6.20922e+01 1.91703e-04 DD step 14295499 load imb.: force 18.0% Step Time Lambda 14295500 285910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94901e+03 1.21780e+04 3.86831e+01 6.97680e+01 -9.06269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47110e+04 -1.52667e+04 -1.25369e+05 3.15355e+04 -9.38335e+04 Temperature Pressure (bar) Constr. rmsd 3.01653e+02 9.10993e+01 1.92748e-04 DD step 14295999 load imb.: force 17.1% Step Time Lambda 14296000 285920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06182e+03 1.25394e+04 3.38202e+01 4.53710e+01 -9.12328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50332e+04 -1.54374e+04 -1.26023e+05 3.13350e+04 -9.46881e+04 Temperature Pressure (bar) Constr. rmsd 2.99734e+02 6.31988e+01 2.01786e-04 DD step 14296499 load imb.: force 17.1% Step Time Lambda 14296500 285930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05234e+03 1.25181e+04 3.07068e+01 5.61389e+01 -9.11174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50302e+04 -1.52436e+04 -1.25734e+05 3.11355e+04 -9.45984e+04 Temperature Pressure (bar) Constr. rmsd 2.97826e+02 -4.97055e+01 2.00228e-04 DD step 14296999 load imb.: force 18.5% Step Time Lambda 14297000 285940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08898e+03 1.23625e+04 3.17922e+01 7.06162e+01 -9.10499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49414e+04 -1.52220e+04 -1.25659e+05 3.14002e+04 -9.42592e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 -2.50948e+00 1.98375e-04 DD step 14297499 load imb.: force 19.1% Step Time Lambda 14297500 285950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99279e+03 1.21328e+04 2.55105e+01 7.40435e+01 -9.10618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48137e+04 -1.51402e+04 -1.25791e+05 3.04874e+04 -9.53032e+04 Temperature Pressure (bar) Constr. rmsd 2.91627e+02 6.48077e+01 1.90807e-04 DD step 14297999 load imb.: force 17.4% Step Time Lambda 14298000 285960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18212e+03 1.19443e+04 3.84121e+01 8.87065e+01 -9.07712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40335e+04 -1.51923e+04 -1.24744e+05 3.17860e+04 -9.29576e+04 Temperature Pressure (bar) Constr. rmsd 3.04048e+02 -9.03209e+00 1.87314e-04 DD step 14298499 load imb.: force 17.2% Step Time Lambda 14298500 285970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95020e+03 1.24383e+04 4.24579e+01 5.34512e+01 -9.14296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46164e+04 -1.52595e+04 -1.25821e+05 3.15514e+04 -9.42697e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 3.94184e+01 1.99526e-04 DD step 14298999 load imb.: force 19.6% Step Time Lambda 14299000 285980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23591e+03 1.23546e+04 4.22354e+01 5.43254e+01 -9.11565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50416e+04 -1.54247e+04 -1.25936e+05 3.16074e+04 -9.43284e+04 Temperature Pressure (bar) Constr. rmsd 3.02340e+02 -5.09438e+01 1.90456e-04 DD step 14299499 load imb.: force 20.7% Step Time Lambda 14299500 285990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06016e+03 1.22297e+04 2.79826e+01 7.54279e+01 -9.05585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50253e+04 -1.53584e+04 -1.25549e+05 3.13998e+04 -9.41493e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 3.97987e+01 1.84271e-04 DD step 14299999 load imb.: force 17.2% Step Time Lambda 14300000 286000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11507e+03 1.21647e+04 2.56316e+01 8.94009e+01 -9.10853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45947e+04 -1.53209e+04 -1.25606e+05 3.13599e+04 -9.42461e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 -3.77693e+01 1.96201e-04 DD step 14300499 load imb.: force 18.8% Step Time Lambda 14300500 286010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05092e+03 1.20793e+04 3.81589e+01 5.53921e+01 -9.10506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45330e+04 -1.51897e+04 -1.25549e+05 3.10341e+04 -9.45154e+04 Temperature Pressure (bar) Constr. rmsd 2.96856e+02 -4.24914e+01 1.95543e-04 DD step 14300999 load imb.: force 17.9% Step Time Lambda 14301000 286020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12054e+03 1.22800e+04 3.63484e+01 6.07197e+01 -9.12891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47363e+04 -1.52494e+04 -1.25777e+05 3.14728e+04 -9.43044e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 7.43370e+01 2.03912e-04 DD step 14301499 load imb.: force 21.4% Step Time Lambda 14301500 286030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01460e+03 1.24450e+04 4.35621e+01 4.96922e+01 -9.15426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54232e+04 -1.52341e+04 -1.26647e+05 3.11503e+04 -9.54967e+04 Temperature Pressure (bar) Constr. rmsd 2.97968e+02 7.62133e+00 1.99080e-04 DD step 14301999 load imb.: force 20.5% Step Time Lambda 14302000 286040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09418e+03 1.20899e+04 3.64455e+01 6.65247e+01 -9.06638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53250e+04 -1.53120e+04 -1.26014e+05 3.11998e+04 -9.48139e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 3.90452e+01 1.93074e-04 DD step 14302499 load imb.: force 21.2% Step Time Lambda 14302500 286050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30418e+03 1.23758e+04 3.73810e+01 7.25317e+01 -9.08365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48551e+04 -1.53651e+04 -1.25267e+05 3.12880e+04 -9.39789e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 3.82668e+01 1.97539e-04 DD step 14302999 load imb.: force 17.9% Step Time Lambda 14303000 286060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14856e+03 1.23043e+04 3.32138e+01 6.95789e+01 -9.09550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48580e+04 -1.52829e+04 -1.25540e+05 3.14227e+04 -9.41176e+04 Temperature Pressure (bar) Constr. rmsd 3.00574e+02 -1.47642e+01 1.88366e-04 DD step 14303499 load imb.: force 19.2% Step Time Lambda 14303500 286070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02363e+03 1.23292e+04 4.24298e+01 5.34091e+01 -9.09377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52742e+04 -1.52349e+04 -1.25998e+05 3.11508e+04 -9.48473e+04 Temperature Pressure (bar) Constr. rmsd 2.97973e+02 -3.05085e+00 2.02479e-04 DD step 14303999 load imb.: force 18.0% Step Time Lambda 14304000 286080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27957e+03 1.25114e+04 3.68545e+01 6.16163e+01 -9.06735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51598e+04 -1.54121e+04 -1.25356e+05 3.11916e+04 -9.41645e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 1.36312e+02 1.97426e-04 DD step 14304499 load imb.: force 20.0% Step Time Lambda 14304500 286090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18190e+03 1.22672e+04 3.68476e+01 7.12558e+01 -9.08905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50232e+04 -1.53411e+04 -1.25698e+05 3.14039e+04 -9.42937e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 -4.88191e+01 1.91313e-04 DD step 14304999 load imb.: force 21.4% Step Time Lambda 14305000 286100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02213e+03 1.24580e+04 4.14913e+01 6.20784e+01 -9.08514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46126e+04 -1.53483e+04 -1.25229e+05 3.11676e+04 -9.40610e+04 Temperature Pressure (bar) Constr. rmsd 2.98134e+02 -5.12336e+01 1.94943e-04 DD step 14305499 load imb.: force 23.2% Step Time Lambda 14305500 286110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18934e+03 1.22071e+04 4.93765e+01 6.58260e+01 -9.11223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47635e+04 -1.52191e+04 -1.25593e+05 3.14703e+04 -9.41230e+04 Temperature Pressure (bar) Constr. rmsd 3.01029e+02 -7.80752e+01 1.89752e-04 DD step 14305999 load imb.: force 25.9% Step Time Lambda 14306000 286120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16375e+03 1.22634e+04 3.59508e+01 5.65070e+01 -9.08125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49861e+04 -1.53102e+04 -1.25589e+05 3.14507e+04 -9.41386e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 -1.07131e+01 1.90439e-04 DD step 14306499 load imb.: force 21.3% Step Time Lambda 14306500 286130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86471e+03 1.21994e+04 3.97440e+01 7.32913e+01 -9.13363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45136e+04 -1.52787e+04 -1.25951e+05 3.11971e+04 -9.47543e+04 Temperature Pressure (bar) Constr. rmsd 2.98416e+02 2.00409e+01 1.85752e-04 DD step 14306999 load imb.: force 21.7% Step Time Lambda 14307000 286140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01135e+03 1.24624e+04 4.17468e+01 5.33441e+01 -9.06582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51475e+04 -1.54043e+04 -1.25641e+05 3.15109e+04 -9.41302e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 3.60659e+01 1.94221e-04 DD step 14307499 load imb.: force 17.8% Step Time Lambda 14307500 286150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13013e+03 1.22719e+04 4.61445e+01 5.32626e+01 -9.11582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52339e+04 -1.53214e+04 -1.26212e+05 3.12639e+04 -9.49482e+04 Temperature Pressure (bar) Constr. rmsd 2.99054e+02 3.74033e+01 1.94732e-04 DD step 14307999 load imb.: force 19.2% Step Time Lambda 14308000 286160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00003e+03 1.25365e+04 3.76091e+01 7.49055e+01 -9.11750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52399e+04 -1.53133e+04 -1.26079e+05 3.15368e+04 -9.45424e+04 Temperature Pressure (bar) Constr. rmsd 3.01665e+02 1.48500e+00 2.00313e-04 DD step 14308499 load imb.: force 20.1% Step Time Lambda 14308500 286170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35940e+03 1.24186e+04 2.86115e+01 6.08846e+01 -9.09259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55515e+04 -1.54807e+04 -1.26091e+05 3.12691e+04 -9.48215e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 9.46797e+01 1.99848e-04 DD step 14308999 load imb.: force 19.0% Step Time Lambda 14309000 286180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18301e+03 1.24294e+04 3.28681e+01 5.54207e+01 -9.12813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54009e+04 -1.53282e+04 -1.26310e+05 3.12885e+04 -9.50212e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 -6.82919e+01 2.03971e-04 DD step 14309499 load imb.: force 21.5% Step Time Lambda 14309500 286190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10170e+03 1.21401e+04 2.52488e+01 8.23653e+01 -9.11364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48992e+04 -1.52681e+04 -1.25954e+05 3.06022e+04 -9.53521e+04 Temperature Pressure (bar) Constr. rmsd 2.92725e+02 -6.71831e+00 1.91114e-04 DD step 14309999 load imb.: force 19.5% Step Time Lambda 14310000 286200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15512e+03 1.22729e+04 3.86421e+01 4.90547e+01 -9.10700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53903e+04 -1.54074e+04 -1.26352e+05 3.12971e+04 -9.50548e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 1.54346e+02 1.96561e-04 DD step 14310499 load imb.: force 21.2% Step Time Lambda 14310500 286210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17124e+03 1.23313e+04 3.28733e+01 5.55750e+01 -9.11713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50679e+04 -1.53026e+04 -1.25951e+05 3.13427e+04 -9.46082e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 4.22550e+00 1.92543e-04 DD step 14310999 load imb.: force 19.0% Step Time Lambda 14311000 286220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11160e+03 1.22784e+04 6.01176e+01 5.05003e+01 -9.10907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48020e+04 -1.54495e+04 -1.25842e+05 3.11075e+04 -9.47340e+04 Temperature Pressure (bar) Constr. rmsd 2.97559e+02 -1.79744e+01 1.94086e-04 DD step 14311499 load imb.: force 20.7% Step Time Lambda 14311500 286230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08631e+03 1.22131e+04 4.27724e+01 4.88337e+01 -9.12491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43594e+04 -1.50792e+04 -1.25297e+05 3.14642e+04 -9.38324e+04 Temperature Pressure (bar) Constr. rmsd 3.00971e+02 -5.38625e+01 1.87753e-04 DD step 14311999 load imb.: force 17.7% Step Time Lambda 14312000 286240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18478e+03 1.24934e+04 3.26265e+01 7.15416e+01 -9.06972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56522e+04 -1.53848e+04 -1.25952e+05 3.13874e+04 -9.45644e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 4.05325e+01 1.86669e-04 DD step 14312499 load imb.: force 20.8% Step Time Lambda 14312500 286250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16926e+03 1.22776e+04 3.34814e+01 6.05454e+01 -9.11621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47057e+04 -1.51291e+04 -1.25456e+05 3.14595e+04 -9.39966e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 3.59444e+01 1.97370e-04 DD step 14312999 load imb.: force 20.9% Step Time Lambda 14313000 286260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96852e+03 1.23367e+04 3.19778e+01 5.42328e+01 -9.07464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46104e+04 -1.51944e+04 -1.25160e+05 3.18067e+04 -9.33530e+04 Temperature Pressure (bar) Constr. rmsd 3.04247e+02 7.40088e+01 2.05201e-04 DD step 14313499 load imb.: force 17.2% Step Time Lambda 14313500 286270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07727e+03 1.20834e+04 2.72142e+01 6.69462e+01 -9.10451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39702e+04 -1.51886e+04 -1.24949e+05 3.17138e+04 -9.32353e+04 Temperature Pressure (bar) Constr. rmsd 3.03358e+02 -1.85716e+01 1.85704e-04 DD step 14313999 load imb.: force 18.8% Step Time Lambda 14314000 286280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23442e+03 1.25612e+04 2.79159e+01 6.60581e+01 -9.14572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51744e+04 -1.53702e+04 -1.26112e+05 3.15017e+04 -9.46106e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 -3.30072e+01 2.05127e-04 DD step 14314499 load imb.: force 18.6% Step Time Lambda 14314500 286290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03337e+03 1.22231e+04 2.29189e+01 6.05699e+01 -9.10718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43560e+04 -1.51740e+04 -1.25262e+05 3.16142e+04 -9.36476e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 -4.92680e+01 1.99925e-04 DD step 14314999 load imb.: force 22.2% Step Time Lambda 14315000 286300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96361e+03 1.23254e+04 2.78284e+01 7.79851e+01 -9.08883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53185e+04 -1.51869e+04 -1.25999e+05 3.11627e+04 -9.48362e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 -2.84464e+01 2.06696e-04 DD step 14315499 load imb.: force 21.9% Step Time Lambda 14315500 286310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82726e+03 1.20712e+04 2.54815e+01 6.50854e+01 -9.09366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37828e+04 -1.49163e+04 -1.24647e+05 3.15907e+04 -9.30559e+04 Temperature Pressure (bar) Constr. rmsd 3.02180e+02 -9.76447e+00 1.91915e-04 DD step 14315999 load imb.: force 18.1% Step Time Lambda 14316000 286320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16138e+03 1.22456e+04 2.64737e+01 5.51736e+01 -9.12359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50121e+04 -1.52116e+04 -1.25971e+05 3.15240e+04 -9.44469e+04 Temperature Pressure (bar) Constr. rmsd 3.01542e+02 4.12642e+01 2.11409e-04 DD step 14316499 load imb.: force 18.1% Step Time Lambda 14316500 286330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06565e+03 1.24720e+04 2.48512e+01 6.12147e+01 -9.13971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55980e+04 -1.52728e+04 -1.26644e+05 3.18330e+04 -9.48111e+04 Temperature Pressure (bar) Constr. rmsd 3.04499e+02 8.54087e+01 2.06953e-04 DD step 14316999 load imb.: force 17.9% Step Time Lambda 14317000 286340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94476e+03 1.23066e+04 2.56470e+01 6.82684e+01 -9.10840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44589e+04 -1.52501e+04 -1.25448e+05 3.09197e+04 -9.45279e+04 Temperature Pressure (bar) Constr. rmsd 2.95762e+02 -8.90292e+00 1.84072e-04 DD step 14317499 load imb.: force 18.2% Step Time Lambda 14317500 286350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03265e+03 1.21894e+04 3.23797e+01 5.67430e+01 -9.09986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46194e+04 -1.51280e+04 -1.25435e+05 3.15376e+04 -9.38973e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 1.37861e+01 1.88204e-04 DD step 14317999 load imb.: force 20.5% Step Time Lambda 14318000 286360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13479e+03 1.23438e+04 2.73118e+01 7.13396e+01 -9.04730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52549e+04 -1.53826e+04 -1.25533e+05 3.16089e+04 -9.39243e+04 Temperature Pressure (bar) Constr. rmsd 3.02355e+02 -3.14290e+01 1.99363e-04 DD step 14318499 load imb.: force 22.6% Step Time Lambda 14318500 286370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08689e+03 1.20957e+04 3.62870e+01 6.96717e+01 -9.12961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45871e+04 -1.52197e+04 -1.25814e+05 3.08333e+04 -9.49810e+04 Temperature Pressure (bar) Constr. rmsd 2.94935e+02 8.96297e+00 1.89837e-04 DD step 14318999 load imb.: force 22.4% Step Time Lambda 14319000 286380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98043e+03 1.21485e+04 3.10640e+01 8.27245e+01 -9.10728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49789e+04 -1.51488e+04 -1.25958e+05 3.15706e+04 -9.43872e+04 Temperature Pressure (bar) Constr. rmsd 3.01988e+02 -3.75826e+01 1.99849e-04 DD step 14319499 load imb.: force 18.5% Step Time Lambda 14319500 286390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01602e+03 1.22568e+04 1.99743e+01 7.58915e+01 -9.09642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42385e+04 -1.51744e+04 -1.25008e+05 3.14917e+04 -9.35167e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 6.52367e+01 1.91461e-04 DD step 14319999 load imb.: force 18.0% Step Time Lambda 14320000 286400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09157e+03 1.20493e+04 2.55645e+01 6.93957e+01 -9.10565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46081e+04 -1.53035e+04 -1.25732e+05 3.09756e+04 -9.47567e+04 Temperature Pressure (bar) Constr. rmsd 2.96296e+02 -2.19489e+00 1.91361e-04 DD step 14320499 load imb.: force 19.1% Step Time Lambda 14320500 286410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06118e+03 1.22006e+04 3.48449e+01 3.96406e+01 -9.11183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51806e+04 -1.52918e+04 -1.26254e+05 3.15075e+04 -9.47469e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 1.63812e+02 1.99224e-04 DD step 14320999 load imb.: force 19.8% Step Time Lambda 14321000 286420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09772e+03 1.21177e+04 2.06391e+01 4.24332e+01 -9.08657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45157e+04 -1.52465e+04 -1.25349e+05 3.17429e+04 -9.36065e+04 Temperature Pressure (bar) Constr. rmsd 3.03636e+02 -2.03653e+01 1.90014e-04 DD step 14321499 load imb.: force 19.8% Step Time Lambda 14321500 286430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03475e+03 1.23441e+04 2.93426e+01 4.95955e+01 -9.16146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54252e+04 -1.51771e+04 -1.26759e+05 3.12638e+04 -9.54953e+04 Temperature Pressure (bar) Constr. rmsd 2.99054e+02 8.25172e+01 2.04133e-04 DD step 14321999 load imb.: force 19.9% Step Time Lambda 14322000 286440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37418e+03 1.22506e+04 2.79553e+01 5.80412e+01 -9.07481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49418e+04 -1.52763e+04 -1.25255e+05 3.13228e+04 -9.39326e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 -4.19215e+01 1.93343e-04 DD step 14322499 load imb.: force 20.0% Step Time Lambda 14322500 286450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27493e+03 1.21850e+04 2.70352e+01 5.41697e+01 -9.13567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47469e+04 -1.52951e+04 -1.25858e+05 3.12867e+04 -9.45709e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 1.70754e+02 1.94244e-04 DD step 14322999 load imb.: force 21.2% Step Time Lambda 14323000 286460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17302e+03 1.21671e+04 2.82151e+01 6.70648e+01 -9.11698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42956e+04 -1.53031e+04 -1.25333e+05 3.14984e+04 -9.38347e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 -1.74071e+01 1.83735e-04 DD step 14323499 load imb.: force 22.7% Step Time Lambda 14323500 286470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19236e+03 1.23595e+04 4.26711e+01 5.42238e+01 -9.14652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52989e+04 -1.53155e+04 -1.26431e+05 3.18549e+04 -9.45760e+04 Temperature Pressure (bar) Constr. rmsd 3.04707e+02 -2.21511e+01 1.96064e-04 DD step 14323999 load imb.: force 18.4% Step Time Lambda 14324000 286480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00989e+03 1.23179e+04 2.70252e+01 4.19957e+01 -9.09026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45113e+04 -1.52237e+04 -1.25241e+05 3.12743e+04 -9.39665e+04 Temperature Pressure (bar) Constr. rmsd 2.99154e+02 3.85253e+01 1.89619e-04 DD step 14324499 load imb.: force 20.6% Step Time Lambda 14324500 286490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12137e+03 1.21377e+04 3.39321e+01 7.61416e+01 -9.11488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49353e+04 -1.53593e+04 -1.26074e+05 3.14803e+04 -9.45940e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 4.80478e+01 1.90518e-04 DD step 14324999 load imb.: force 18.5% Step Time Lambda 14325000 286500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20185e+03 1.23669e+04 3.05439e+01 6.40931e+01 -9.10561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49593e+04 -1.53712e+04 -1.25723e+05 3.10534e+04 -9.46699e+04 Temperature Pressure (bar) Constr. rmsd 2.97041e+02 -2.39217e+01 1.97261e-04 DD step 14325499 load imb.: force 22.0% Step Time Lambda 14325500 286510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17778e+03 1.22729e+04 2.83766e+01 5.32457e+01 -9.07350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48264e+04 -1.52160e+04 -1.25245e+05 3.16047e+04 -9.36404e+04 Temperature Pressure (bar) Constr. rmsd 3.02314e+02 -3.60444e+01 1.92248e-04 DD step 14325999 load imb.: force 18.0% Step Time Lambda 14326000 286520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97071e+03 1.21833e+04 4.67509e+01 5.38456e+01 -9.06649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51538e+04 -1.54455e+04 -1.26010e+05 3.10184e+04 -9.49913e+04 Temperature Pressure (bar) Constr. rmsd 2.96706e+02 -9.09314e+01 1.90895e-04 DD step 14326499 load imb.: force 18.5% Step Time Lambda 14326500 286530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18206e+03 1.21297e+04 4.03245e+01 6.37726e+01 -9.10962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44023e+04 -1.52593e+04 -1.25342e+05 3.08917e+04 -9.44503e+04 Temperature Pressure (bar) Constr. rmsd 2.95494e+02 -6.01468e+01 1.88665e-04 DD step 14326999 load imb.: force 20.1% Step Time Lambda 14327000 286540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12115e+03 1.22227e+04 4.25016e+01 6.28877e+01 -9.04400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51243e+04 -1.52409e+04 -1.25356e+05 3.14495e+04 -9.39063e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 -4.41521e+01 1.96686e-04 DD step 14327499 load imb.: force 18.2% Step Time Lambda 14327500 286550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17939e+03 1.22284e+04 4.37613e+01 5.98539e+01 -9.13956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44143e+04 -1.52142e+04 -1.25513e+05 3.14463e+04 -9.40663e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 1.92150e+01 1.84008e-04 DD step 14327999 load imb.: force 17.5% Step Time Lambda 14328000 286560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98504e+03 1.23339e+04 3.41332e+01 6.31517e+01 -9.11002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46843e+04 -1.52008e+04 -1.25569e+05 3.15986e+04 -9.39705e+04 Temperature Pressure (bar) Constr. rmsd 3.02256e+02 -2.57538e+01 1.97488e-04 DD step 14328499 load imb.: force 18.6% Step Time Lambda 14328500 286570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08815e+03 1.22853e+04 3.31495e+01 5.64669e+01 -9.09844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42699e+04 -1.51138e+04 -1.24905e+05 3.08962e+04 -9.40089e+04 Temperature Pressure (bar) Constr. rmsd 2.95538e+02 -6.09462e+00 1.95202e-04 DD step 14328999 load imb.: force 19.8% Step Time Lambda 14329000 286580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01180e+03 1.23520e+04 2.47240e+01 4.17064e+01 -9.07371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48074e+04 -1.52435e+04 -1.25358e+05 3.11394e+04 -9.42185e+04 Temperature Pressure (bar) Constr. rmsd 2.97863e+02 -1.40151e+02 1.94593e-04 DD step 14329499 load imb.: force 21.8% Step Time Lambda 14329500 286590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89294e+03 1.22263e+04 6.80435e+01 6.12154e+01 -9.14928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41747e+04 -1.50801e+04 -1.25499e+05 3.13426e+04 -9.41565e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 -5.16543e+01 1.87366e-04 DD step 14329999 load imb.: force 19.2% Step Time Lambda 14330000 286600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12891e+03 1.22628e+04 3.31551e+01 7.08694e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52066e+04 -1.52637e+04 -1.26228e+05 3.13582e+04 -9.48699e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 -7.57400e+00 1.87173e-04 DD step 14330499 load imb.: force 21.0% Step Time Lambda 14330500 286610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86930e+03 1.23968e+04 3.99546e+01 6.15594e+01 -9.13628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49291e+04 -1.53390e+04 -1.26263e+05 3.09070e+04 -9.53562e+04 Temperature Pressure (bar) Constr. rmsd 2.95641e+02 -8.66776e+01 1.95453e-04 DD step 14330999 load imb.: force 17.6% Step Time Lambda 14331000 286620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05654e+03 1.22467e+04 3.18874e+01 7.02751e+01 -9.15412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42190e+04 -1.52010e+04 -1.25556e+05 3.17211e+04 -9.38346e+04 Temperature Pressure (bar) Constr. rmsd 3.03428e+02 -3.55069e+01 1.97739e-04 DD step 14331499 load imb.: force 20.3% Step Time Lambda 14331500 286630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04812e+03 1.22136e+04 3.38124e+01 3.78200e+01 -9.13832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49845e+04 -1.52625e+04 -1.26297e+05 3.16091e+04 -9.46877e+04 Temperature Pressure (bar) Constr. rmsd 3.02356e+02 -1.35300e+01 2.02172e-04 DD step 14331999 load imb.: force 17.0% Step Time Lambda 14332000 286640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97635e+03 1.20804e+04 5.04657e+01 5.11190e+01 -9.09265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51863e+04 -1.52194e+04 -1.26174e+05 3.10403e+04 -9.51336e+04 Temperature Pressure (bar) Constr. rmsd 2.96916e+02 1.62363e+02 1.88340e-04 DD step 14332499 load imb.: force 19.5% Step Time Lambda 14332500 286650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17861e+03 1.23815e+04 3.57091e+01 6.44066e+01 -9.14366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52321e+04 -1.52681e+04 -1.26277e+05 3.13914e+04 -9.48852e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 1.03491e+02 1.95850e-04 DD step 14332999 load imb.: force 16.9% Step Time Lambda 14333000 286660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05398e+03 1.23361e+04 3.12257e+01 6.77906e+01 -9.11957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53757e+04 -1.53145e+04 -1.26397e+05 3.12538e+04 -9.51430e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 8.26190e+01 2.02185e-04 DD step 14333499 load imb.: force 18.8% Step Time Lambda 14333500 286670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13216e+03 1.22781e+04 2.64426e+01 4.86942e+01 -9.15362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45808e+04 -1.54656e+04 -1.26097e+05 3.11109e+04 -9.49863e+04 Temperature Pressure (bar) Constr. rmsd 2.97591e+02 -3.40353e+01 1.98600e-04 DD step 14333999 load imb.: force 17.8% Step Time Lambda 14334000 286680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74548e+03 1.20435e+04 2.92807e+01 5.73476e+01 -9.06337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46227e+04 -1.50565e+04 -1.25437e+05 3.15231e+04 -9.39141e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 3.16643e+01 2.00484e-04 DD step 14334499 load imb.: force 18.9% Step Time Lambda 14334500 286690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06888e+03 1.21443e+04 3.56547e+01 6.73371e+01 -9.09892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47898e+04 -1.53156e+04 -1.25778e+05 3.15288e+04 -9.42496e+04 Temperature Pressure (bar) Constr. rmsd 3.01589e+02 -6.50748e+00 1.94548e-04 DD step 14334999 load imb.: force 17.7% Step Time Lambda 14335000 286700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04513e+03 1.22388e+04 1.39588e+01 5.44428e+01 -9.20032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47534e+04 -1.52408e+04 -1.26645e+05 3.17772e+04 -9.48679e+04 Temperature Pressure (bar) Constr. rmsd 3.03965e+02 -8.62372e+01 1.99871e-04 DD step 14335499 load imb.: force 21.1% Step Time Lambda 14335500 286710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99788e+03 1.23520e+04 2.68315e+01 6.40429e+01 -9.07558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51936e+04 -1.52382e+04 -1.25747e+05 3.09249e+04 -9.48220e+04 Temperature Pressure (bar) Constr. rmsd 2.95812e+02 -6.32620e+01 1.92670e-04 DD step 14335999 load imb.: force 18.0% Step Time Lambda 14336000 286720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92246e+03 1.25594e+04 1.74106e+01 5.71024e+01 -9.11699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46479e+04 -1.51836e+04 -1.25445e+05 3.09934e+04 -9.44516e+04 Temperature Pressure (bar) Constr. rmsd 2.96467e+02 -4.67100e+01 1.83453e-04 DD step 14336499 load imb.: force 16.7% Step Time Lambda 14336500 286730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96986e+03 1.21530e+04 3.10570e+01 5.73450e+01 -9.13030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46626e+04 -1.51347e+04 -1.25889e+05 3.12189e+04 -9.46702e+04 Temperature Pressure (bar) Constr. rmsd 2.98624e+02 3.21120e+01 1.98069e-04 DD step 14336999 load imb.: force 19.1% Step Time Lambda 14337000 286740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27094e+03 1.22528e+04 4.89969e+01 5.83380e+01 -9.12579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53146e+04 -1.53885e+04 -1.26330e+05 3.11578e+04 -9.51722e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 -9.07474e+00 1.97757e-04 DD step 14337499 load imb.: force 17.9% Step Time Lambda 14337500 286750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07866e+03 1.23084e+04 2.62021e+01 7.89451e+01 -9.12899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49637e+04 -1.54204e+04 -1.26182e+05 3.13078e+04 -9.48740e+04 Temperature Pressure (bar) Constr. rmsd 2.99474e+02 -2.19762e+00 1.98166e-04 DD step 14337999 load imb.: force 18.9% Step Time Lambda 14338000 286760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28480e+03 1.23351e+04 2.74420e+01 6.39986e+01 -9.08759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50804e+04 -1.53148e+04 -1.25560e+05 3.11331e+04 -9.44267e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 -5.76257e+01 1.98555e-04 DD step 14338499 load imb.: force 18.0% Step Time Lambda 14338500 286770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10667e+03 1.24472e+04 2.79809e+01 4.72107e+01 -9.10229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51753e+04 -1.52512e+04 -1.25820e+05 3.15536e+04 -9.42667e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 1.05637e+02 1.88766e-04 DD step 14338999 load imb.: force 21.9% Step Time Lambda 14339000 286780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84836e+03 1.21511e+04 2.93342e+01 7.04715e+01 -9.08951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52096e+04 -1.52004e+04 -1.26206e+05 3.14655e+04 -9.47403e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 8.25912e+01 1.99036e-04 DD step 14339499 load imb.: force 19.0% Step Time Lambda 14339500 286790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14535e+03 1.20167e+04 3.01489e+01 7.57883e+01 -9.12575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41729e+04 -1.51976e+04 -1.25360e+05 3.13882e+04 -9.39718e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 -5.10295e+01 1.93478e-04 DD step 14339999 load imb.: force 16.7% Step Time Lambda 14340000 286800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12060e+03 1.23722e+04 2.62538e+01 4.11102e+01 -9.06578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51463e+04 -1.53224e+04 -1.25566e+05 3.12585e+04 -9.43079e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 1.23747e+02 2.02155e-04 DD step 14340499 load imb.: force 18.3% Step Time Lambda 14340500 286810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09710e+03 1.23516e+04 3.05884e+01 6.71486e+01 -9.14874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49857e+04 -1.53468e+04 -1.26273e+05 3.12190e+04 -9.50544e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 8.35343e+01 1.89677e-04 DD step 14340999 load imb.: force 18.9% Step Time Lambda 14341000 286820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24415e+03 1.22636e+04 3.37561e+01 4.83820e+01 -9.09252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47939e+04 -1.52617e+04 -1.25391e+05 3.13287e+04 -9.40622e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 1.37416e+01 1.99343e-04 DD step 14341499 load imb.: force 17.7% Step Time Lambda 14341500 286830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14866e+03 1.21052e+04 3.04132e+01 7.59124e+01 -9.14005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46862e+04 -1.51036e+04 -1.25830e+05 3.14971e+04 -9.43330e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 -3.12954e+01 1.98423e-04 DD step 14341999 load imb.: force 20.9% Step Time Lambda 14342000 286840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15324e+03 1.23459e+04 3.72922e+01 4.94008e+01 -9.07560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54734e+04 -1.52537e+04 -1.25897e+05 3.10567e+04 -9.48405e+04 Temperature Pressure (bar) Constr. rmsd 2.97072e+02 5.66906e+01 1.93448e-04 DD step 14342499 load imb.: force 18.7% Step Time Lambda 14342500 286850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04959e+03 1.21414e+04 4.36693e+01 5.12616e+01 -9.10977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48071e+04 -1.50644e+04 -1.25683e+05 3.12684e+04 -9.44149e+04 Temperature Pressure (bar) Constr. rmsd 2.99098e+02 5.76735e+01 1.87785e-04 DD step 14342999 load imb.: force 17.8% Step Time Lambda 14343000 286860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92452e+03 1.22437e+04 2.40718e+01 4.70482e+01 -9.12918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48156e+04 -1.52954e+04 -1.26163e+05 3.09831e+04 -9.51802e+04 Temperature Pressure (bar) Constr. rmsd 2.96369e+02 1.36801e+02 1.88428e-04 DD step 14343499 load imb.: force 19.7% Step Time Lambda 14343500 286870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31283e+03 1.22494e+04 3.40059e+01 6.20023e+01 -9.14776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43934e+04 -1.53519e+04 -1.25565e+05 3.13746e+04 -9.41901e+04 Temperature Pressure (bar) Constr. rmsd 3.00113e+02 2.29704e+01 1.99455e-04 DD step 14343999 load imb.: force 20.5% Step Time Lambda 14344000 286880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21299e+03 1.20707e+04 2.74257e+01 7.35688e+01 -9.12568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50729e+04 -1.51738e+04 -1.26119e+05 3.17385e+04 -9.43804e+04 Temperature Pressure (bar) Constr. rmsd 3.03594e+02 4.05050e+01 2.02067e-04 DD step 14344499 load imb.: force 19.7% Step Time Lambda 14344500 286890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03694e+03 1.21810e+04 3.08797e+01 5.35364e+01 -9.16732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47855e+04 -1.51470e+04 -1.26303e+05 3.19809e+04 -9.43223e+04 Temperature Pressure (bar) Constr. rmsd 3.05913e+02 -5.28782e+00 2.11750e-04 DD step 14344999 load imb.: force 16.6% Step Time Lambda 14345000 286900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03760e+03 1.20583e+04 4.62016e+01 5.92833e+01 -9.10632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46059e+04 -1.51780e+04 -1.25646e+05 3.12765e+04 -9.43692e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 -1.75389e+01 2.08723e-04 DD step 14345499 load imb.: force 18.6% Step Time Lambda 14345500 286910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14731e+03 1.25414e+04 3.64013e+01 5.14434e+01 -9.12636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54456e+04 -1.54063e+04 -1.26339e+05 3.19478e+04 -9.43910e+04 Temperature Pressure (bar) Constr. rmsd 3.05597e+02 -4.92569e+00 2.11190e-04 DD step 14345999 load imb.: force 18.6% Step Time Lambda 14346000 286920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07403e+03 1.22366e+04 3.90919e+01 6.61126e+01 -9.08102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45122e+04 -1.52178e+04 -1.25124e+05 3.15901e+04 -9.35343e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 7.16437e+01 1.98030e-04 DD step 14346499 load imb.: force 18.2% Step Time Lambda 14346500 286930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02543e+03 1.22259e+04 3.18849e+01 5.68307e+01 -9.19209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44643e+04 -1.52791e+04 -1.26324e+05 3.11380e+04 -9.51862e+04 Temperature Pressure (bar) Constr. rmsd 2.97850e+02 8.06931e+01 1.84574e-04 DD step 14346999 load imb.: force 17.8% Step Time Lambda 14347000 286940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00851e+03 1.21590e+04 2.04547e+01 4.48654e+01 -9.14987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46899e+04 -1.51328e+04 -1.26089e+05 3.15867e+04 -9.45019e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 -3.65003e+01 2.00211e-04 DD step 14347499 load imb.: force 18.7% Step Time Lambda 14347500 286950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98477e+03 1.24042e+04 2.73927e+01 7.90464e+01 -9.19341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51196e+04 -1.53668e+04 -1.26925e+05 3.13968e+04 -9.55283e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 7.89221e+00 2.09626e-04 DD step 14347999 load imb.: force 19.7% Step Time Lambda 14348000 286960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07434e+03 1.24014e+04 2.05992e+01 6.37121e+01 -9.13142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52948e+04 -1.53676e+04 -1.26417e+05 3.12433e+04 -9.51732e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 -5.21524e+01 1.87053e-04 DD step 14348499 load imb.: force 18.6% Step Time Lambda 14348500 286970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04898e+03 1.19909e+04 2.72279e+01 4.49823e+01 -9.09706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43661e+04 -1.51789e+04 -1.25404e+05 3.11210e+04 -9.42825e+04 Temperature Pressure (bar) Constr. rmsd 2.97688e+02 -7.90458e+01 1.93429e-04 DD step 14348999 load imb.: force 17.2% Step Time Lambda 14349000 286980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09253e+03 1.21601e+04 3.19588e+01 4.53575e+01 -9.14540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45571e+04 -1.52896e+04 -1.25971e+05 3.18297e+04 -9.41410e+04 Temperature Pressure (bar) Constr. rmsd 3.04467e+02 2.37169e+01 1.98004e-04 DD step 14349499 load imb.: force 19.5% Step Time Lambda 14349500 286990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11225e+03 1.22162e+04 4.66153e+01 5.33802e+01 -9.10743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47314e+04 -1.52674e+04 -1.25645e+05 3.18777e+04 -9.37668e+04 Temperature Pressure (bar) Constr. rmsd 3.04926e+02 -1.70868e+01 2.08417e-04 DD step 14349999 load imb.: force 19.1% Step Time Lambda 14350000 287000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04538e+03 1.21827e+04 3.91593e+01 4.77620e+01 -9.12863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49281e+04 -1.53174e+04 -1.26217e+05 3.10414e+04 -9.51753e+04 Temperature Pressure (bar) Constr. rmsd 2.96926e+02 -3.16150e+01 2.03163e-04 DD step 14350499 load imb.: force 18.1% Step Time Lambda 14350500 287010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05274e+03 1.21483e+04 3.50918e+01 5.86009e+01 -9.12782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45548e+04 -1.52425e+04 -1.25781e+05 3.18121e+04 -9.39688e+04 Temperature Pressure (bar) Constr. rmsd 3.04298e+02 -2.13582e+01 1.91819e-04 DD step 14350999 load imb.: force 18.2% Step Time Lambda 14351000 287020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22708e+03 1.22331e+04 2.31336e+01 4.79178e+01 -9.09787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48825e+04 -1.53546e+04 -1.25685e+05 3.13855e+04 -9.42990e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 1.53639e+01 1.92781e-04 DD step 14351499 load imb.: force 17.8% Step Time Lambda 14351500 287030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04247e+03 1.19993e+04 3.05024e+01 7.52850e+01 -9.11137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47623e+04 -1.51999e+04 -1.25928e+05 3.14426e+04 -9.44856e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 -1.52635e+01 1.93514e-04 DD step 14351999 load imb.: force 17.9% Step Time Lambda 14352000 287040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13840e+03 1.22614e+04 3.50483e+01 5.89112e+01 -9.12938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55082e+04 -1.53813e+04 -1.26690e+05 3.15024e+04 -9.51871e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 7.29895e+00 2.06899e-04 DD step 14352499 load imb.: force 19.7% Step Time Lambda 14352500 287050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17352e+03 1.21965e+04 3.84356e+01 8.20932e+01 -9.16038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51186e+04 -1.52811e+04 -1.26513e+05 3.14524e+04 -9.50605e+04 Temperature Pressure (bar) Constr. rmsd 3.00858e+02 -2.36309e+01 1.95208e-04 DD step 14352999 load imb.: force 18.4% Step Time Lambda 14353000 287060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08680e+03 1.20724e+04 3.84687e+01 8.24847e+01 -9.14962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45474e+04 -1.51894e+04 -1.25953e+05 3.14609e+04 -9.44920e+04 Temperature Pressure (bar) Constr. rmsd 3.00938e+02 -6.90785e+01 1.95236e-04 DD step 14353499 load imb.: force 19.5% Step Time Lambda 14353500 287070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03932e+03 1.19718e+04 3.19898e+01 5.42064e+01 -9.16549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45605e+04 -1.50941e+04 -1.26212e+05 3.10143e+04 -9.51979e+04 Temperature Pressure (bar) Constr. rmsd 2.96667e+02 2.43324e+01 1.89655e-04 DD step 14353999 load imb.: force 16.6% Step Time Lambda 14354000 287080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07429e+03 1.27621e+04 4.07098e+01 4.96119e+01 -9.15066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49196e+04 -1.52694e+04 -1.25769e+05 3.12811e+04 -9.44878e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 1.24185e+01 1.98451e-04 DD step 14354499 load imb.: force 18.6% Step Time Lambda 14354500 287090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14749e+03 1.21014e+04 2.58492e+01 6.19017e+01 -9.12304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46882e+04 -1.51558e+04 -1.25738e+05 3.15144e+04 -9.42234e+04 Temperature Pressure (bar) Constr. rmsd 3.01451e+02 6.85597e+01 1.85150e-04 DD step 14354999 load imb.: force 18.3% Step Time Lambda 14355000 287100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92578e+03 1.22257e+04 2.16131e+01 5.22561e+01 -9.06418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48766e+04 -1.52606e+04 -1.25554e+05 3.15612e+04 -9.39924e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 1.34385e+01 1.98946e-04 DD step 14355499 load imb.: force 20.8% Step Time Lambda 14355500 287110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11651e+03 1.24522e+04 3.78137e+01 4.71669e+01 -9.07778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57297e+04 -1.53918e+04 -1.26246e+05 3.09634e+04 -9.52823e+04 Temperature Pressure (bar) Constr. rmsd 2.96180e+02 -9.25878e+00 1.95735e-04 DD step 14355999 load imb.: force 18.7% Step Time Lambda 14356000 287120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12736e+03 1.23405e+04 4.11638e+01 5.93168e+01 -9.05725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54211e+04 -1.53902e+04 -1.25815e+05 3.14041e+04 -9.44114e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 7.85372e+00 1.91114e-04 DD step 14356499 load imb.: force 18.8% Step Time Lambda 14356500 287130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97056e+03 1.22759e+04 3.30139e+01 6.86844e+01 -9.10718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48015e+04 -1.52260e+04 -1.25751e+05 3.12419e+04 -9.45094e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 -1.37795e+02 1.93339e-04 DD step 14356999 load imb.: force 18.1% Step Time Lambda 14357000 287140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06836e+03 1.21280e+04 2.65991e+01 3.82089e+01 -9.14493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45542e+04 -1.51462e+04 -1.25889e+05 3.13494e+04 -9.45392e+04 Temperature Pressure (bar) Constr. rmsd 2.99872e+02 -1.20073e+02 1.88118e-04 DD step 14357499 load imb.: force 19.6% Step Time Lambda 14357500 287150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05056e+03 1.23225e+04 3.40668e+01 5.52003e+01 -9.17232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48819e+04 -1.53106e+04 -1.26453e+05 3.15561e+04 -9.48972e+04 Temperature Pressure (bar) Constr. rmsd 3.01850e+02 -4.22662e+01 2.00393e-04 DD step 14357999 load imb.: force 18.0% Step Time Lambda 14358000 287160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01809e+03 1.21948e+04 2.88244e+01 4.28583e+01 -9.09284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52325e+04 -1.52356e+04 -1.26112e+05 3.15330e+04 -9.45789e+04 Temperature Pressure (bar) Constr. rmsd 3.01629e+02 3.94264e+01 1.92609e-04 DD step 14358499 load imb.: force 18.4% Step Time Lambda 14358500 287170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99362e+03 1.23224e+04 4.86564e+01 6.21271e+01 -9.10890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48479e+04 -1.53218e+04 -1.25832e+05 3.15666e+04 -9.42654e+04 Temperature Pressure (bar) Constr. rmsd 3.01950e+02 3.78646e+01 1.88876e-04 DD step 14358999 load imb.: force 20.1% Step Time Lambda 14359000 287180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77343e+03 1.17625e+04 3.89912e+01 7.35617e+01 -9.14910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42935e+04 -1.49084e+04 -1.26045e+05 3.10820e+04 -9.49625e+04 Temperature Pressure (bar) Constr. rmsd 2.97314e+02 7.21735e+00 1.98000e-04 DD step 14359499 load imb.: force 19.5% Step Time Lambda 14359500 287190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11765e+03 1.19967e+04 3.95749e+01 4.34016e+01 -9.12584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51707e+04 -1.52339e+04 -1.26466e+05 3.09707e+04 -9.54951e+04 Temperature Pressure (bar) Constr. rmsd 2.96249e+02 -2.59005e+01 1.95960e-04 DD step 14359999 load imb.: force 19.6% Step Time Lambda 14360000 287200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13023e+03 1.23395e+04 2.84819e+01 5.21123e+01 -9.11602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46162e+04 -1.53194e+04 -1.25546e+05 3.11545e+04 -9.43910e+04 Temperature Pressure (bar) Constr. rmsd 2.98008e+02 -1.17236e+02 2.01306e-04 DD step 14360499 load imb.: force 16.7% Step Time Lambda 14360500 287210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07190e+03 1.22652e+04 3.51579e+01 5.53957e+01 -9.14060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44444e+04 -1.50945e+04 -1.25517e+05 3.13712e+04 -9.41460e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 -2.41022e+01 2.18139e-04 DD step 14360999 load imb.: force 18.3% Step Time Lambda 14361000 287220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03042e+03 1.24033e+04 3.28487e+01 5.40914e+01 -9.15774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48167e+04 -1.52249e+04 -1.26098e+05 3.09937e+04 -9.51046e+04 Temperature Pressure (bar) Constr. rmsd 2.96470e+02 -2.35003e+01 2.05106e-04 DD step 14361499 load imb.: force 20.5% Step Time Lambda 14361500 287230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07623e+03 1.22704e+04 2.73864e+01 5.38860e+01 -9.09117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45606e+04 -1.50747e+04 -1.25119e+05 3.09152e+04 -9.42038e+04 Temperature Pressure (bar) Constr. rmsd 2.95719e+02 -1.04110e+02 1.92973e-04 DD step 14361999 load imb.: force 18.5% Step Time Lambda 14362000 287240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19731e+03 1.22202e+04 5.31187e+01 4.96766e+01 -9.15820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52277e+04 -1.53985e+04 -1.26688e+05 3.16269e+04 -9.50610e+04 Temperature Pressure (bar) Constr. rmsd 3.02527e+02 6.73706e+01 2.12930e-04 DD step 14362499 load imb.: force 18.5% Step Time Lambda 14362500 287250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85966e+03 1.19974e+04 2.97100e+01 7.01062e+01 -9.08559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42032e+04 -1.51026e+04 -1.25205e+05 3.18063e+04 -9.33987e+04 Temperature Pressure (bar) Constr. rmsd 3.04242e+02 -5.07437e+00 2.09412e-04 DD step 14362999 load imb.: force 22.7% Step Time Lambda 14363000 287260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04113e+03 1.22077e+04 1.51822e+01 5.23356e+01 -9.10419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52776e+04 -1.52210e+04 -1.26224e+05 3.16234e+04 -9.46008e+04 Temperature Pressure (bar) Constr. rmsd 3.02493e+02 7.81168e+01 2.02293e-04 DD step 14363499 load imb.: force 20.7% Step Time Lambda 14363500 287270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16060e+03 1.21958e+04 2.39917e+01 5.90931e+01 -9.08858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52467e+04 -1.54034e+04 -1.26096e+05 3.17537e+04 -9.43427e+04 Temperature Pressure (bar) Constr. rmsd 3.03739e+02 -1.25622e+00 1.90478e-04 DD step 14363999 load imb.: force 17.1% Step Time Lambda 14364000 287280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16935e+03 1.23136e+04 2.63891e+01 6.41533e+01 -9.12582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50332e+04 -1.52794e+04 -1.25997e+05 3.15953e+04 -9.44020e+04 Temperature Pressure (bar) Constr. rmsd 3.02225e+02 3.20661e+01 1.90110e-04 DD step 14364499 load imb.: force 21.1% Step Time Lambda 14364500 287290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95244e+03 1.20183e+04 3.08173e+01 5.54055e+01 -9.15282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46007e+04 -1.51883e+04 -1.26260e+05 3.16514e+04 -9.46090e+04 Temperature Pressure (bar) Constr. rmsd 3.02761e+02 3.63063e+01 1.94185e-04 DD step 14364999 load imb.: force 19.8% Step Time Lambda 14365000 287300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07341e+03 1.21393e+04 4.13486e+01 4.84694e+01 -9.10979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49555e+04 -1.53273e+04 -1.26078e+05 3.12279e+04 -9.48504e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 2.96969e+01 1.92091e-04 DD step 14365499 load imb.: force 18.1% Step Time Lambda 14365500 287310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26743e+03 1.19334e+04 3.86693e+01 5.88005e+01 -9.18137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42485e+04 -1.52407e+04 -1.26005e+05 3.16271e+04 -9.43774e+04 Temperature Pressure (bar) Constr. rmsd 3.02529e+02 7.99377e+01 1.88975e-04 DD step 14365999 load imb.: force 20.2% Step Time Lambda 14366000 287320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09465e+03 1.20813e+04 3.93999e+01 5.11845e+01 -9.12061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49474e+04 -1.52021e+04 -1.26089e+05 3.13517e+04 -9.47374e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 -9.62830e+00 1.94310e-04 DD step 14366499 load imb.: force 17.7% Step Time Lambda 14366500 287330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09590e+03 1.20268e+04 2.77875e+01 6.61387e+01 -9.12110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51060e+04 -1.52620e+04 -1.26362e+05 3.12586e+04 -9.51038e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 -7.06368e+01 2.03312e-04 DD step 14366999 load imb.: force 17.0% Step Time Lambda 14367000 287340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01655e+03 1.21960e+04 4.15625e+01 4.95786e+01 -9.08474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48826e+04 -1.52383e+04 -1.25665e+05 3.18388e+04 -9.38258e+04 Temperature Pressure (bar) Constr. rmsd 3.04553e+02 6.08094e+00 1.94382e-04 DD step 14367499 load imb.: force 18.9% Step Time Lambda 14367500 287350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09328e+03 1.22011e+04 2.75917e+01 5.86672e+01 -9.09090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52012e+04 -1.53270e+04 -1.26057e+05 3.11611e+04 -9.48955e+04 Temperature Pressure (bar) Constr. rmsd 2.98071e+02 4.14723e+01 1.99281e-04 DD step 14367999 load imb.: force 15.1% Step Time Lambda 14368000 287360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09852e+03 1.22713e+04 3.54742e+01 6.59989e+01 -9.11770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47548e+04 -1.52479e+04 -1.25708e+05 3.11300e+04 -9.45784e+04 Temperature Pressure (bar) Constr. rmsd 2.97774e+02 4.13587e+01 2.02315e-04 DD step 14368499 load imb.: force 18.0% Step Time Lambda 14368500 287370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99972e+03 1.20545e+04 3.31926e+01 5.43351e+01 -9.12511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45421e+04 -1.51515e+04 -1.25803e+05 3.09538e+04 -9.48492e+04 Temperature Pressure (bar) Constr. rmsd 2.96088e+02 3.05619e+01 1.97240e-04 DD step 14368999 load imb.: force 18.9% Step Time Lambda 14369000 287380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14736e+03 1.22765e+04 1.68668e+01 6.60073e+01 -9.14964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48956e+04 -1.53391e+04 -1.26224e+05 3.13106e+04 -9.49138e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 3.90061e+01 1.91686e-04 DD step 14369499 load imb.: force 21.2% Step Time Lambda 14369500 287390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07452e+03 1.21617e+04 3.14284e+01 6.15063e+01 -9.15394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40543e+04 -1.52130e+04 -1.25478e+05 3.14829e+04 -9.39946e+04 Temperature Pressure (bar) Constr. rmsd 3.01150e+02 -6.33083e+01 1.92733e-04 DD step 14369999 load imb.: force 22.2% Step Time Lambda 14370000 287400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03566e+03 1.19618e+04 3.25475e+01 5.85303e+01 -9.09689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38770e+04 -1.51002e+04 -1.24858e+05 3.11718e+04 -9.36858e+04 Temperature Pressure (bar) Constr. rmsd 2.98173e+02 4.36037e+01 1.91261e-04 DD step 14370499 load imb.: force 19.0% Step Time Lambda 14370500 287410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20666e+03 1.21444e+04 4.06242e+01 8.55501e+01 -9.06936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48877e+04 -1.52544e+04 -1.25358e+05 3.13600e+04 -9.39985e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 1.82516e+01 2.00126e-04 DD step 14370999 load imb.: force 18.3% Step Time Lambda 14371000 287420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03350e+03 1.23590e+04 3.66295e+01 9.03418e+01 -9.14828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50206e+04 -1.53439e+04 -1.26328e+05 3.08558e+04 -9.54721e+04 Temperature Pressure (bar) Constr. rmsd 2.95151e+02 -4.41403e+01 1.95449e-04 DD step 14371499 load imb.: force 18.1% Step Time Lambda 14371500 287430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08314e+03 1.20940e+04 3.54947e+01 4.15677e+01 -9.07169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46274e+04 -1.52143e+04 -1.25304e+05 3.11290e+04 -9.41754e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 9.65572e+00 2.01007e-04 DD step 14371999 load imb.: force 17.5% Step Time Lambda 14372000 287440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21837e+03 1.23623e+04 3.42314e+01 6.47518e+01 -9.12868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52909e+04 -1.53866e+04 -1.26285e+05 3.18174e+04 -9.44672e+04 Temperature Pressure (bar) Constr. rmsd 3.04349e+02 4.29048e+01 2.01373e-04 DD step 14372499 load imb.: force 16.6% Step Time Lambda 14372500 287450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91082e+03 1.23609e+04 2.46911e+01 5.40265e+01 -9.08456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47502e+04 -1.51765e+04 -1.25422e+05 3.17022e+04 -9.37197e+04 Temperature Pressure (bar) Constr. rmsd 3.03247e+02 1.29226e+01 2.02919e-04 DD step 14372999 load imb.: force 22.9% Step Time Lambda 14373000 287460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02198e+03 1.22542e+04 3.71171e+01 6.45593e+01 -9.11805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53633e+04 -1.54341e+04 -1.26600e+05 3.15069e+04 -9.50933e+04 Temperature Pressure (bar) Constr. rmsd 3.01379e+02 3.76894e+01 2.08131e-04 DD step 14373499 load imb.: force 19.4% Step Time Lambda 14373500 287470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15585e+03 1.23256e+04 2.37371e+01 4.26462e+01 -9.13989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47948e+04 -1.53459e+04 -1.25992e+05 3.15020e+04 -9.44898e+04 Temperature Pressure (bar) Constr. rmsd 3.01332e+02 -2.39364e+01 1.98057e-04 DD step 14373999 load imb.: force 18.8% Step Time Lambda 14374000 287480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03509e+03 1.23022e+04 4.25005e+01 6.98044e+01 -9.12596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47906e+04 -1.52967e+04 -1.25897e+05 3.08810e+04 -9.50163e+04 Temperature Pressure (bar) Constr. rmsd 2.95392e+02 -1.38465e+01 1.89751e-04 DD step 14374499 load imb.: force 16.4% Step Time Lambda 14374500 287490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98484e+03 1.23237e+04 1.36625e+01 7.01811e+01 -9.17672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49143e+04 -1.52730e+04 -1.26562e+05 3.18335e+04 -9.47287e+04 Temperature Pressure (bar) Constr. rmsd 3.04503e+02 -7.40213e+01 2.01188e-04 DD step 14374999 load imb.: force 19.5% Step Time Lambda 14375000 287500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97187e+03 1.20440e+04 4.05428e+01 7.14363e+01 -9.13372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42029e+04 -1.51722e+04 -1.25585e+05 3.18082e+04 -9.37764e+04 Temperature Pressure (bar) Constr. rmsd 3.04261e+02 -1.57667e+00 2.05207e-04 DD step 14375499 load imb.: force 18.7% Step Time Lambda 14375500 287510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92837e+03 1.23657e+04 3.63149e+01 9.50435e+01 -9.14655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46696e+04 -1.52089e+04 -1.25919e+05 3.12393e+04 -9.46793e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 8.48198e+01 1.95198e-04 DD step 14375999 load imb.: force 25.4% Step Time Lambda 14376000 287520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02779e+03 1.22440e+04 4.54237e+01 4.92165e+01 -9.07674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54525e+04 -1.54157e+04 -1.26269e+05 3.08992e+04 -9.53699e+04 Temperature Pressure (bar) Constr. rmsd 2.95566e+02 1.27976e+02 2.03488e-04 DD step 14376499 load imb.: force 19.0% Step Time Lambda 14376500 287530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16447e+03 1.21715e+04 4.62283e+01 6.59722e+01 -9.12674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48334e+04 -1.52484e+04 -1.25901e+05 3.12404e+04 -9.46607e+04 Temperature Pressure (bar) Constr. rmsd 2.98829e+02 -9.17323e+00 2.02802e-04 DD step 14376999 load imb.: force 19.7% Step Time Lambda 14377000 287540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19131e+03 1.23840e+04 4.99584e+01 8.04041e+01 -9.12285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56119e+04 -1.52888e+04 -1.26424e+05 3.15928e+04 -9.48307e+04 Temperature Pressure (bar) Constr. rmsd 3.02200e+02 8.73440e+01 2.02011e-04 DD step 14377499 load imb.: force 21.1% Step Time Lambda 14377500 287550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01627e+03 1.21960e+04 3.73436e+01 5.21670e+01 -9.09508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50532e+04 -1.53073e+04 -1.26009e+05 3.12754e+04 -9.47340e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 -8.53200e+00 1.89290e-04 DD step 14377999 load imb.: force 19.8% Step Time Lambda 14378000 287560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88958e+03 1.22779e+04 3.40440e+01 5.96540e+01 -9.02448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49453e+04 -1.52353e+04 -1.25164e+05 3.14830e+04 -9.36811e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 -8.19386e+01 1.85222e-04 DD step 14378499 load imb.: force 20.1% Step Time Lambda 14378500 287570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13200e+03 1.25296e+04 3.18591e+01 6.93350e+01 -9.11140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53153e+04 -1.53502e+04 -1.26017e+05 3.14278e+04 -9.45888e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 3.00598e+01 1.99590e-04 DD step 14378999 load imb.: force 16.7% Step Time Lambda 14379000 287580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08063e+03 1.24163e+04 1.61202e+01 5.27865e+01 -9.12534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53148e+04 -1.54378e+04 -1.26440e+05 3.19098e+04 -9.45303e+04 Temperature Pressure (bar) Constr. rmsd 3.05233e+02 -2.50118e+01 1.95442e-04 DD step 14379499 load imb.: force 20.4% Step Time Lambda 14379500 287590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06937e+03 1.22790e+04 3.92090e+01 6.57451e+01 -9.14827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47283e+04 -1.53368e+04 -1.26094e+05 3.16704e+04 -9.44241e+04 Temperature Pressure (bar) Constr. rmsd 3.02942e+02 2.48011e+01 2.10295e-04 DD step 14379999 load imb.: force 21.5% Step Time Lambda 14380000 287600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10463e+03 1.19450e+04 2.10175e+01 7.59201e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43477e+04 -1.51415e+04 -1.25421e+05 3.14704e+04 -9.39507e+04 Temperature Pressure (bar) Constr. rmsd 3.01029e+02 -4.46492e+01 1.93737e-04 DD step 14380499 load imb.: force 18.6% Step Time Lambda 14380500 287610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27887e+03 1.22123e+04 3.94698e+01 4.99669e+01 -9.15498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45867e+04 -1.51390e+04 -1.25695e+05 3.14933e+04 -9.42015e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 -5.38526e+01 1.99222e-04 DD step 14380999 load imb.: force 17.7% Step Time Lambda 14381000 287620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98543e+03 1.20295e+04 2.86204e+01 5.35656e+01 -9.09023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43785e+04 -1.52163e+04 -1.25400e+05 3.11575e+04 -9.42425e+04 Temperature Pressure (bar) Constr. rmsd 2.98036e+02 2.95286e+01 1.94500e-04 DD step 14381499 load imb.: force 22.3% Step Time Lambda 14381500 287630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14115e+03 1.23294e+04 3.64241e+01 3.71898e+01 -9.14635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54217e+04 -1.54121e+04 -1.26753e+05 3.14760e+04 -9.52770e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 4.68350e+01 1.91265e-04 DD step 14381999 load imb.: force 17.6% Step Time Lambda 14382000 287640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26224e+03 1.21743e+04 3.87145e+01 6.19946e+01 -9.12829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50901e+04 -1.53995e+04 -1.26235e+05 3.13709e+04 -9.48644e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 -4.67490e+01 1.97405e-04 DD step 14382499 load imb.: force 17.4% Step Time Lambda 14382500 287650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05247e+03 1.21161e+04 2.72209e+01 4.28842e+01 -9.13184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45654e+04 -1.52623e+04 -1.25907e+05 3.17093e+04 -9.41980e+04 Temperature Pressure (bar) Constr. rmsd 3.03315e+02 -1.59946e+01 1.87367e-04 DD step 14382999 load imb.: force 22.1% Step Time Lambda 14383000 287660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07543e+03 1.21338e+04 3.05585e+01 4.44828e+01 -9.14355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45854e+04 -1.53114e+04 -1.26048e+05 3.09448e+04 -9.51033e+04 Temperature Pressure (bar) Constr. rmsd 2.96002e+02 -3.25564e+01 1.94534e-04 DD step 14383499 load imb.: force 18.2% Step Time Lambda 14383500 287670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90325e+03 1.20198e+04 3.91064e+01 5.28401e+01 -9.12363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47227e+04 -1.52344e+04 -1.26178e+05 3.14128e+04 -9.47656e+04 Temperature Pressure (bar) Constr. rmsd 3.00479e+02 -3.65683e+00 1.95972e-04 DD step 14383999 load imb.: force 19.8% Step Time Lambda 14384000 287680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03643e+03 1.21674e+04 2.55902e+01 6.14843e+01 -9.06403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48771e+04 -1.52254e+04 -1.25452e+05 3.11784e+04 -9.42735e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 1.10225e+02 1.88451e-04 DD step 14384499 load imb.: force 18.8% Step Time Lambda 14384500 287690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14101e+03 1.23052e+04 2.40612e+01 7.09735e+01 -9.14259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45782e+04 -1.52652e+04 -1.25728e+05 3.18485e+04 -9.38795e+04 Temperature Pressure (bar) Constr. rmsd 3.04646e+02 4.69796e+01 2.09974e-04 DD step 14384999 load imb.: force 18.3% Step Time Lambda 14385000 287700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93689e+03 1.19538e+04 2.57029e+01 7.16279e+01 -9.13245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42827e+04 -1.51525e+04 -1.25772e+05 3.10884e+04 -9.46833e+04 Temperature Pressure (bar) Constr. rmsd 2.97376e+02 -5.44961e+01 1.89176e-04 DD step 14385499 load imb.: force 21.2% Step Time Lambda 14385500 287710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15237e+03 1.23711e+04 3.36045e+01 5.18418e+01 -9.09691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45576e+04 -1.53333e+04 -1.25251e+05 3.14680e+04 -9.37830e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 2.08759e+01 2.01154e-04 DD step 14385999 load imb.: force 16.8% Step Time Lambda 14386000 287720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18210e+03 1.21597e+04 3.75268e+01 5.57704e+01 -9.14764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49283e+04 -1.52286e+04 -1.26198e+05 3.14533e+04 -9.47449e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 -9.35787e+00 1.91371e-04 DD step 14386499 load imb.: force 16.2% Step Time Lambda 14386500 287730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89011e+03 1.22807e+04 3.00326e+01 5.50797e+01 -9.09214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53017e+04 -1.52815e+04 -1.26249e+05 3.14544e+04 -9.47944e+04 Temperature Pressure (bar) Constr. rmsd 3.00877e+02 2.76778e+01 2.10249e-04 DD step 14386999 load imb.: force 18.4% Step Time Lambda 14387000 287740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24736e+03 1.22289e+04 4.85918e+01 7.06211e+01 -9.11078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49191e+04 -1.51950e+04 -1.25627e+05 3.09637e+04 -9.46629e+04 Temperature Pressure (bar) Constr. rmsd 2.96182e+02 1.18280e+02 1.76960e-04 DD step 14387499 load imb.: force 19.1% Step Time Lambda 14387500 287750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24119e+03 1.21656e+04 2.83559e+01 4.69413e+01 -9.13164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51190e+04 -1.53538e+04 -1.26307e+05 3.14825e+04 -9.48247e+04 Temperature Pressure (bar) Constr. rmsd 3.01145e+02 -3.64853e+01 1.97061e-04 DD step 14387999 load imb.: force 18.3% Step Time Lambda 14388000 287760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88588e+03 1.20526e+04 4.78167e+01 5.85829e+01 -9.12526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49279e+04 -1.50763e+04 -1.26212e+05 3.09484e+04 -9.52635e+04 Temperature Pressure (bar) Constr. rmsd 2.96037e+02 -8.42109e+00 2.01143e-04 DD step 14388499 load imb.: force 19.1% Step Time Lambda 14388500 287770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10319e+03 1.23729e+04 4.66680e+01 4.62802e+01 -9.17094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48881e+04 -1.53492e+04 -1.26378e+05 3.14828e+04 -9.48947e+04 Temperature Pressure (bar) Constr. rmsd 3.01149e+02 -2.67745e+01 2.00399e-04 DD step 14388999 load imb.: force 17.6% Step Time Lambda 14389000 287780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00017e+03 1.21290e+04 3.24020e+01 5.85312e+01 -9.11607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45795e+04 -1.50703e+04 -1.25590e+05 3.11818e+04 -9.44086e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 3.42576e+01 1.88877e-04 DD step 14389499 load imb.: force 18.7% Step Time Lambda 14389500 287790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09422e+03 1.23317e+04 3.38975e+01 4.10742e+01 -9.14047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50505e+04 -1.50540e+04 -1.26008e+05 3.13909e+04 -9.46173e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 8.87042e+00 1.99659e-04 DD step 14389999 load imb.: force 17.1% Step Time Lambda 14390000 287800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95887e+03 1.20678e+04 2.56558e+01 4.86499e+01 -9.19492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44846e+04 -1.51122e+04 -1.26445e+05 3.11782e+04 -9.52668e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 3.30963e+01 1.88691e-04 DD step 14390499 load imb.: force 17.9% Step Time Lambda 14390500 287810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09218e+03 1.22327e+04 3.10839e+01 5.13337e+01 -9.16104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48279e+04 -1.53907e+04 -1.26422e+05 3.13141e+04 -9.51075e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 -2.54650e+01 2.01751e-04 DD step 14390999 load imb.: force 19.3% Step Time Lambda 14391000 287820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04150e+03 1.21605e+04 2.07649e+01 5.35011e+01 -9.12082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49006e+04 -1.51227e+04 -1.25955e+05 3.15477e+04 -9.44075e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 -1.08987e+02 1.91711e-04 DD step 14391499 load imb.: force 18.5% Step Time Lambda 14391500 287830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05473e+03 1.22201e+04 3.59866e+01 4.95864e+01 -9.15703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42913e+04 -1.51133e+04 -1.25614e+05 3.08960e+04 -9.47184e+04 Temperature Pressure (bar) Constr. rmsd 2.95536e+02 4.13019e+01 2.05645e-04 DD step 14391999 load imb.: force 20.6% Step Time Lambda 14392000 287840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30472e+03 1.21966e+04 4.56562e+01 6.23173e+01 -9.12553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47463e+04 -1.53073e+04 -1.25700e+05 3.16950e+04 -9.40046e+04 Temperature Pressure (bar) Constr. rmsd 3.03178e+02 4.23691e+01 2.07162e-04 DD step 14392499 load imb.: force 17.8% Step Time Lambda 14392500 287850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19627e+03 1.22161e+04 3.19945e+01 4.31052e+01 -9.09953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47857e+04 -1.51469e+04 -1.25440e+05 3.18270e+04 -9.36135e+04 Temperature Pressure (bar) Constr. rmsd 3.04440e+02 1.07334e+02 2.09695e-04 DD step 14392999 load imb.: force 23.5% Step Time Lambda 14393000 287860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18602e+03 1.24437e+04 2.92460e+01 8.12570e+01 -9.11834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49971e+04 -1.53015e+04 -1.25742e+05 3.11746e+04 -9.45673e+04 Temperature Pressure (bar) Constr. rmsd 2.98200e+02 3.11079e+00 1.86330e-04 DD step 14393499 load imb.: force 18.8% Step Time Lambda 14393500 287870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96951e+03 1.22355e+04 3.61801e+01 4.49022e+01 -9.10150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53975e+04 -1.52178e+04 -1.26344e+05 3.13321e+04 -9.50121e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 -1.58814e+01 1.90481e-04 DD step 14393999 load imb.: force 18.1% Step Time Lambda 14394000 287880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08392e+03 1.21765e+04 3.72522e+01 5.07963e+01 -9.13126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46605e+04 -1.51932e+04 -1.25818e+05 3.19232e+04 -9.38947e+04 Temperature Pressure (bar) Constr. rmsd 3.05361e+02 5.07280e+01 1.92795e-04 DD step 14394499 load imb.: force 16.9% Step Time Lambda 14394500 287890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91088e+03 1.20422e+04 2.64419e+01 6.19551e+01 -9.12377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50035e+04 -1.50031e+04 -1.26203e+05 3.11502e+04 -9.50526e+04 Temperature Pressure (bar) Constr. rmsd 2.97967e+02 8.94426e+01 2.04229e-04 DD step 14394999 load imb.: force 17.8% Step Time Lambda 14395000 287900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14203e+03 1.23540e+04 2.02670e+01 6.26908e+01 -9.16548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46558e+04 -1.52997e+04 -1.26031e+05 3.13182e+04 -9.47132e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 2.48994e+01 2.12250e-04 DD step 14395499 load imb.: force 19.9% Step Time Lambda 14395500 287910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04193e+03 1.22157e+04 2.86399e+01 4.63624e+01 -9.08175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50431e+04 -1.53495e+04 -1.25878e+05 3.16349e+04 -9.42426e+04 Temperature Pressure (bar) Constr. rmsd 3.02603e+02 2.56759e+01 1.99916e-04 DD step 14395999 load imb.: force 18.2% Step Time Lambda 14396000 287920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21194e+03 1.21761e+04 2.10910e+01 5.59517e+01 -9.10078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46889e+04 -1.51081e+04 -1.25340e+05 3.14392e+04 -9.39005e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 -7.50142e+01 1.92989e-04 DD step 14396499 load imb.: force 19.6% Step Time Lambda 14396500 287930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15072e+03 1.21739e+04 4.34819e+01 6.77466e+01 -9.14670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47869e+04 -1.51798e+04 -1.25998e+05 3.16335e+04 -9.43643e+04 Temperature Pressure (bar) Constr. rmsd 3.02590e+02 3.18127e+01 2.05942e-04 DD step 14396999 load imb.: force 17.9% Step Time Lambda 14397000 287940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10445e+03 1.21267e+04 3.03166e+01 6.19040e+01 -9.17839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44573e+04 -1.51579e+04 -1.26076e+05 3.11307e+04 -9.49450e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 1.57047e+01 1.91317e-04 DD step 14397499 load imb.: force 22.0% Step Time Lambda 14397500 287950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04206e+03 1.22899e+04 2.32234e+01 3.31827e+01 -9.14246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46223e+04 -1.50458e+04 -1.25704e+05 3.13292e+04 -9.43750e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 -6.74180e+01 2.06587e-04 DD step 14397999 load imb.: force 20.6% Step Time Lambda 14398000 287960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96213e+03 1.21157e+04 5.30882e+01 7.28321e+01 -9.13566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44122e+04 -1.51714e+04 -1.25736e+05 3.15565e+04 -9.41799e+04 Temperature Pressure (bar) Constr. rmsd 3.01854e+02 5.29127e+01 1.90576e-04 DD step 14398499 load imb.: force 19.6% Step Time Lambda 14398500 287970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09079e+03 1.21680e+04 3.09549e+01 5.00112e+01 -9.18020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44596e+04 -1.51519e+04 -1.26074e+05 3.14572e+04 -9.46165e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 -9.38014e+01 2.10534e-04 DD step 14398999 load imb.: force 19.2% Step Time Lambda 14399000 287980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02314e+03 1.22091e+04 3.97761e+01 5.78288e+01 -9.11199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50889e+04 -1.53387e+04 -1.26218e+05 3.13388e+04 -9.48787e+04 Temperature Pressure (bar) Constr. rmsd 2.99771e+02 2.40793e+01 2.00030e-04 DD step 14399499 load imb.: force 20.6% Step Time Lambda 14399500 287990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98163e+03 1.25405e+04 1.96577e+01 5.71247e+01 -9.11818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52653e+04 -1.52888e+04 -1.26137e+05 3.12093e+04 -9.49277e+04 Temperature Pressure (bar) Constr. rmsd 2.98532e+02 4.05509e+01 1.84593e-04 DD step 14399999 load imb.: force 19.8% Step Time Lambda 14400000 288000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23280e+03 1.23899e+04 2.28662e+01 5.68363e+01 -9.12200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46031e+04 -1.53744e+04 -1.25495e+05 3.12582e+04 -9.42368e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 1.02248e+02 1.95610e-04 DD step 14400499 load imb.: force 21.1% Step Time Lambda 14400500 288010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21820e+03 1.23173e+04 3.05126e+01 6.49203e+01 -9.21329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52292e+04 -1.53385e+04 -1.27070e+05 3.11110e+04 -9.59587e+04 Temperature Pressure (bar) Constr. rmsd 2.97592e+02 7.95164e+01 1.92560e-04 DD step 14400999 load imb.: force 16.1% Step Time Lambda 14401000 288020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09119e+03 1.21624e+04 2.69424e+01 4.54618e+01 -9.12140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52657e+04 -1.53965e+04 -1.26550e+05 3.12020e+04 -9.53481e+04 Temperature Pressure (bar) Constr. rmsd 2.98463e+02 -1.44389e+00 2.14295e-04 DD step 14401499 load imb.: force 21.8% Step Time Lambda 14401500 288030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07203e+03 1.19871e+04 4.38088e+01 6.18522e+01 -9.09602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52334e+04 -1.52448e+04 -1.26274e+05 3.12342e+04 -9.50395e+04 Temperature Pressure (bar) Constr. rmsd 2.98770e+02 -8.56731e+01 1.91472e-04 DD step 14401999 load imb.: force 19.6% Step Time Lambda 14402000 288040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13049e+03 1.23009e+04 2.23306e+01 8.73519e+01 -9.14992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.53134e+04 -1.25995e+05 3.09982e+04 -9.49967e+04 Temperature Pressure (bar) Constr. rmsd 2.96513e+02 -4.00345e+01 1.98218e-04 DD step 14402499 load imb.: force 18.8% Step Time Lambda 14402500 288050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09766e+03 1.26806e+04 3.39288e+01 4.71655e+01 -9.10768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55335e+04 -1.54412e+04 -1.26192e+05 3.17586e+04 -9.44335e+04 Temperature Pressure (bar) Constr. rmsd 3.03786e+02 7.38639e+00 2.13105e-04 DD step 14402999 load imb.: force 17.9% Step Time Lambda 14403000 288060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06646e+03 1.20692e+04 3.20101e+01 6.78888e+01 -9.09193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47170e+04 -1.52326e+04 -1.25633e+05 3.10693e+04 -9.45641e+04 Temperature Pressure (bar) Constr. rmsd 2.97193e+02 -1.64162e+01 1.79972e-04 DD step 14403499 load imb.: force 19.6% Step Time Lambda 14403500 288070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14972e+03 1.20527e+04 2.16553e+01 5.57079e+01 -9.13005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46468e+04 -1.52637e+04 -1.25931e+05 3.14309e+04 -9.45003e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 5.92555e+00 1.94122e-04 DD step 14403999 load imb.: force 16.1% Step Time Lambda 14404000 288080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19815e+03 1.22211e+04 2.48939e+01 7.78231e+01 -9.12538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48372e+04 -1.52246e+04 -1.25794e+05 3.14658e+04 -9.43278e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 3.72419e+00 1.96062e-04 DD step 14404499 load imb.: force 18.3% Step Time Lambda 14404500 288090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09902e+03 1.22754e+04 3.09779e+01 6.78135e+01 -9.17148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48768e+04 -1.53192e+04 -1.26438e+05 3.12494e+04 -9.51882e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 -2.37276e+01 2.00875e-04 DD step 14404999 load imb.: force 18.1% Step Time Lambda 14405000 288100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02859e+03 1.23382e+04 3.23782e+01 5.56364e+01 -9.15372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50470e+04 -1.51493e+04 -1.26279e+05 3.11280e+04 -9.51508e+04 Temperature Pressure (bar) Constr. rmsd 2.97754e+02 3.70740e+01 1.94561e-04 DD step 14405499 load imb.: force 21.7% Step Time Lambda 14405500 288110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33478e+03 1.21739e+04 3.53060e+01 5.35491e+01 -9.14137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53842e+04 -1.52038e+04 -1.26404e+05 3.13162e+04 -9.50880e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 1.85733e+02 2.10122e-04 DD step 14405999 load imb.: force 19.9% Step Time Lambda 14406000 288120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16783e+03 1.21755e+04 2.83480e+01 5.86805e+01 -9.11240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47941e+04 -1.52647e+04 -1.25752e+05 3.11891e+04 -9.45634e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 6.45006e+01 1.98630e-04 DD step 14406499 load imb.: force 18.2% Step Time Lambda 14406500 288130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96874e+03 1.20418e+04 2.08934e+01 5.80146e+01 -9.05765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44341e+04 -1.51042e+04 -1.25025e+05 3.13703e+04 -9.36549e+04 Temperature Pressure (bar) Constr. rmsd 3.00072e+02 2.04075e+01 1.91153e-04 DD step 14406999 load imb.: force 17.9% Step Time Lambda 14407000 288140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24819e+03 1.22919e+04 3.49331e+01 4.93973e+01 -9.19241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44188e+04 -1.52605e+04 -1.25979e+05 3.09825e+04 -9.49965e+04 Temperature Pressure (bar) Constr. rmsd 2.96363e+02 -2.29454e+01 2.02106e-04 DD step 14407499 load imb.: force 16.1% Step Time Lambda 14407500 288150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04509e+03 1.23813e+04 4.39383e+01 6.93981e+01 -9.17000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47209e+04 -1.54097e+04 -1.26291e+05 3.15061e+04 -9.47848e+04 Temperature Pressure (bar) Constr. rmsd 3.01372e+02 -3.00092e+00 1.94479e-04 DD step 14407999 load imb.: force 18.2% Step Time Lambda 14408000 288160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06364e+03 1.22641e+04 4.43452e+01 5.73513e+01 -9.06326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51057e+04 -1.54005e+04 -1.25709e+05 3.13431e+04 -9.43662e+04 Temperature Pressure (bar) Constr. rmsd 2.99812e+02 2.73375e+01 2.00017e-04 DD step 14408499 load imb.: force 19.9% Step Time Lambda 14408500 288170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00360e+03 1.20330e+04 3.44635e+01 5.26498e+01 -9.15134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46046e+04 -1.50763e+04 -1.26071e+05 3.16966e+04 -9.43740e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 -1.29218e+01 2.13900e-04 DD step 14408999 load imb.: force 19.1% Step Time Lambda 14409000 288180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13405e+03 1.22251e+04 3.21200e+01 4.62449e+01 -9.09946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51159e+04 -1.53728e+04 -1.26046e+05 3.16290e+04 -9.44167e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 -3.29032e+01 1.85925e-04 DD step 14409499 load imb.: force 19.6% Step Time Lambda 14409500 288190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09288e+03 1.19973e+04 2.10367e+01 5.72879e+01 -9.14835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46434e+04 -1.52122e+04 -1.26171e+05 3.14218e+04 -9.47489e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 7.97106e+01 2.02762e-04 DD step 14409999 load imb.: force 22.0% Step Time Lambda 14410000 288200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12421e+03 1.22335e+04 2.28528e+01 6.78275e+01 -9.09665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51809e+04 -1.53642e+04 -1.26063e+05 3.10152e+04 -9.50479e+04 Temperature Pressure (bar) Constr. rmsd 2.96675e+02 -1.75408e+00 1.92654e-04 DD step 14410499 load imb.: force 20.5% Step Time Lambda 14410500 288210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12674e+03 1.22339e+04 2.33932e+01 5.79795e+01 -9.10485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50841e+04 -1.52710e+04 -1.25962e+05 3.17202e+04 -9.42415e+04 Temperature Pressure (bar) Constr. rmsd 3.03419e+02 -5.82593e+00 1.96625e-04 DD step 14410999 load imb.: force 16.8% Step Time Lambda 14411000 288220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99301e+03 1.21556e+04 2.71411e+01 5.51566e+01 -9.13804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43047e+04 -1.52212e+04 -1.25675e+05 3.15535e+04 -9.41220e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 -4.96390e+01 1.92363e-04 DD step 14411499 load imb.: force 21.7% Step Time Lambda 14411500 288230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99592e+03 1.22034e+04 2.57863e+01 4.92487e+01 -9.17089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40445e+04 -1.53979e+04 -1.25877e+05 3.17476e+04 -9.41293e+04 Temperature Pressure (bar) Constr. rmsd 3.03682e+02 -7.48487e+01 1.97460e-04 DD step 14411999 load imb.: force 20.8% Step Time Lambda 14412000 288240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09489e+03 1.23140e+04 2.40941e+01 6.71624e+01 -9.12680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48425e+04 -1.53696e+04 -1.25980e+05 3.19052e+04 -9.40747e+04 Temperature Pressure (bar) Constr. rmsd 3.05189e+02 -3.58105e+01 1.93850e-04 DD step 14412499 load imb.: force 20.1% Step Time Lambda 14412500 288250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12381e+03 1.20953e+04 2.55733e+01 4.76398e+01 -9.13568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47701e+04 -1.53161e+04 -1.26151e+05 3.10254e+04 -9.51252e+04 Temperature Pressure (bar) Constr. rmsd 2.96773e+02 4.22024e+00 1.95277e-04 DD step 14412999 load imb.: force 17.8% Step Time Lambda 14413000 288260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24710e+03 1.21511e+04 2.24501e+01 8.67006e+01 -9.14658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45000e+04 -1.52868e+04 -1.25745e+05 3.06238e+04 -9.51215e+04 Temperature Pressure (bar) Constr. rmsd 2.92932e+02 -5.95442e+01 1.85622e-04 DD step 14413499 load imb.: force 22.0% Step Time Lambda 14413500 288270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06174e+03 1.21113e+04 2.32389e+01 4.34173e+01 -9.11612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47774e+04 -1.52688e+04 -1.25968e+05 3.12260e+04 -9.47418e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 7.10095e+01 1.95128e-04 DD step 14413999 load imb.: force 17.9% Step Time Lambda 14414000 288280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84896e+03 1.21882e+04 2.76132e+01 6.98023e+01 -9.14274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44874e+04 -1.51274e+04 -1.25908e+05 3.13422e+04 -9.45655e+04 Temperature Pressure (bar) Constr. rmsd 2.99804e+02 7.42688e+01 2.01035e-04 DD step 14414499 load imb.: force 19.8% Step Time Lambda 14414500 288290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23362e+03 1.23046e+04 3.97842e+01 6.51517e+01 -9.06863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49066e+04 -1.53575e+04 -1.25307e+05 3.18168e+04 -9.34905e+04 Temperature Pressure (bar) Constr. rmsd 3.04344e+02 2.47402e+01 2.01997e-04 DD step 14414999 load imb.: force 19.4% Step Time Lambda 14415000 288300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08128e+03 1.22857e+04 5.15545e+01 6.84914e+01 -9.08243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50309e+04 -1.52499e+04 -1.25618e+05 3.11861e+04 -9.44320e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 -1.23330e+02 1.93177e-04 DD step 14415499 load imb.: force 17.9% Step Time Lambda 14415500 288310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90732e+03 1.21345e+04 4.85309e+01 4.53645e+01 -9.07776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44603e+04 -1.51700e+04 -1.25272e+05 3.15617e+04 -9.37105e+04 Temperature Pressure (bar) Constr. rmsd 3.01903e+02 -3.77562e+01 1.95277e-04 DD step 14415999 load imb.: force 22.4% Step Time Lambda 14416000 288320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11163e+03 1.19924e+04 3.82776e+01 7.10574e+01 -9.08917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50378e+04 -1.51981e+04 -1.25914e+05 3.13869e+04 -9.45273e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 1.11051e+02 2.00412e-04 DD step 14416499 load imb.: force 23.3% Step Time Lambda 14416500 288330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07151e+03 1.22069e+04 2.93116e+01 6.22512e+01 -9.08617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54619e+04 -1.52783e+04 -1.26232e+05 3.14215e+04 -9.48104e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 -1.29529e+02 1.96990e-04 DD step 14416999 load imb.: force 17.4% Step Time Lambda 14417000 288340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02912e+03 1.23170e+04 1.83871e+01 4.15399e+01 -9.12486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51852e+04 -1.52600e+04 -1.26288e+05 3.14137e+04 -9.48741e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 8.33376e+00 2.00577e-04 DD step 14417499 load imb.: force 18.5% Step Time Lambda 14417500 288350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21157e+03 1.22795e+04 2.33256e+01 8.45786e+01 -9.12847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48922e+04 -1.52679e+04 -1.25846e+05 3.13940e+04 -9.44518e+04 Temperature Pressure (bar) Constr. rmsd 3.00299e+02 4.98954e+01 1.97575e-04 DD step 14417999 load imb.: force 18.7% Step Time Lambda 14418000 288360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12441e+03 1.21541e+04 2.89213e+01 7.98761e+01 -9.12026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45711e+04 -1.52539e+04 -1.25640e+05 3.13010e+04 -9.43393e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 1.67566e+01 2.02619e-04 DD step 14418499 load imb.: force 20.6% Step Time Lambda 14418500 288370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10765e+03 1.18206e+04 4.28351e+01 5.90658e+01 -9.14609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45226e+04 -1.50356e+04 -1.25989e+05 3.10262e+04 -9.49628e+04 Temperature Pressure (bar) Constr. rmsd 2.96781e+02 -1.41226e+01 1.83428e-04 DD step 14418999 load imb.: force 22.1% Step Time Lambda 14419000 288380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12923e+03 1.22450e+04 3.70862e+01 5.66982e+01 -9.16581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50124e+04 -1.53766e+04 -1.26579e+05 3.09899e+04 -9.55891e+04 Temperature Pressure (bar) Constr. rmsd 2.96434e+02 -4.51710e+01 2.00007e-04 DD step 14419499 load imb.: force 25.5% Step Time Lambda 14419500 288390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88546e+03 1.22144e+04 2.49314e+01 5.84729e+01 -9.04934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52817e+04 -1.52705e+04 -1.25862e+05 3.18222e+04 -9.40401e+04 Temperature Pressure (bar) Constr. rmsd 3.04395e+02 4.08799e+01 2.00980e-04 DD step 14419999 load imb.: force 18.2% Step Time Lambda 14420000 288400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32965e+03 1.20450e+04 2.38507e+01 5.99825e+01 -9.08279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51619e+04 -1.52067e+04 -1.25738e+05 3.18294e+04 -9.39087e+04 Temperature Pressure (bar) Constr. rmsd 3.04464e+02 -5.48870e+01 2.00296e-04 DD step 14420499 load imb.: force 17.6% Step Time Lambda 14420500 288410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05544e+03 1.22707e+04 2.63868e+01 3.81706e+01 -9.08781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54171e+04 -1.52535e+04 -1.26158e+05 3.15384e+04 -9.46197e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 1.08474e+02 2.06419e-04 DD step 14420999 load imb.: force 21.4% Step Time Lambda 14421000 288420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18063e+03 1.22989e+04 3.27152e+01 6.91583e+01 -9.09876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54102e+04 -1.55084e+04 -1.26325e+05 3.11961e+04 -9.51288e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 4.70519e+01 2.00446e-04 DD step 14421499 load imb.: force 22.9% Step Time Lambda 14421500 288430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08107e+03 1.21109e+04 3.39325e+01 5.65734e+01 -9.07950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47591e+04 -1.52382e+04 -1.25510e+05 3.16384e+04 -9.38714e+04 Temperature Pressure (bar) Constr. rmsd 3.02637e+02 -5.71076e-01 2.13022e-04 Writing checkpoint, step 14421515 at Thu Nov 27 23:32:35 2014 DD step 14421999 load imb.: force 18.4% Step Time Lambda 14422000 288440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12373e+03 1.22423e+04 1.81551e+01 4.34828e+01 -9.09201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50559e+04 -1.53325e+04 -1.25881e+05 3.14453e+04 -9.44355e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 -6.65815e+01 2.00255e-04 DD step 14422499 load imb.: force 18.0% Step Time Lambda 14422500 288450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14780e+03 1.22600e+04 2.46868e+01 6.00634e+01 -9.12705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42956e+04 -1.52858e+04 -1.25359e+05 3.13263e+04 -9.40330e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 -9.16655e-01 2.05565e-04 DD step 14422999 load imb.: force 18.7% Step Time Lambda 14423000 288460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08456e+03 1.21375e+04 2.14801e+01 6.89716e+01 -9.17029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45892e+04 -1.51964e+04 -1.26176e+05 3.13322e+04 -9.48437e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 -1.25631e+01 1.92414e-04 DD step 14423499 load imb.: force 17.3% Step Time Lambda 14423500 288470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21691e+03 1.22141e+04 2.96541e+01 6.25172e+01 -9.15456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50695e+04 -1.53009e+04 -1.26393e+05 3.13496e+04 -9.50432e+04 Temperature Pressure (bar) Constr. rmsd 2.99874e+02 2.56771e+01 1.98855e-04 DD step 14423999 load imb.: force 16.8% Step Time Lambda 14424000 288480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27264e+03 1.23951e+04 1.73790e+01 7.60912e+01 -9.11439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55204e+04 -1.53875e+04 -1.26290e+05 3.11494e+04 -9.51410e+04 Temperature Pressure (bar) Constr. rmsd 2.97960e+02 -6.94476e+00 2.00138e-04 DD step 14424499 load imb.: force 18.1% Step Time Lambda 14424500 288490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24816e+03 1.21187e+04 2.94606e+01 6.76810e+01 -9.12032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48324e+04 -1.52361e+04 -1.25808e+05 3.14030e+04 -9.44047e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 2.43031e+01 1.98642e-04 DD step 14424999 load imb.: force 20.9% Step Time Lambda 14425000 288500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20020e+03 1.22643e+04 3.42728e+01 6.76693e+01 -9.05877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52379e+04 -1.53532e+04 -1.25612e+05 3.14517e+04 -9.41607e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 8.02787e+01 1.95221e-04 DD step 14425499 load imb.: force 18.8% Step Time Lambda 14425500 288510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23214e+03 1.22298e+04 2.91188e+01 5.84662e+01 -9.12603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47721e+04 -1.52480e+04 -1.25731e+05 3.17606e+04 -9.39703e+04 Temperature Pressure (bar) Constr. rmsd 3.03806e+02 -1.59678e+01 2.11049e-04 DD step 14425999 load imb.: force 17.5% Step Time Lambda 14426000 288520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92752e+03 1.21633e+04 3.91706e+01 5.49207e+01 -9.06831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50520e+04 -1.51806e+04 -1.25731e+05 3.10363e+04 -9.46945e+04 Temperature Pressure (bar) Constr. rmsd 2.96878e+02 3.28438e+01 1.85710e-04 DD step 14426499 load imb.: force 19.7% Step Time Lambda 14426500 288530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06623e+03 1.20035e+04 5.03614e+01 7.90772e+01 -9.09321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41572e+04 -1.52514e+04 -1.25142e+05 3.15870e+04 -9.35546e+04 Temperature Pressure (bar) Constr. rmsd 3.02145e+02 -6.52157e+00 1.99528e-04 DD step 14426999 load imb.: force 17.3% Step Time Lambda 14427000 288540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17148e+03 1.22242e+04 2.92192e+01 6.43136e+01 -9.18749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49592e+04 -1.53559e+04 -1.26701e+05 3.12341e+04 -9.54667e+04 Temperature Pressure (bar) Constr. rmsd 2.98769e+02 -5.78483e+01 1.95302e-04 DD step 14427499 load imb.: force 19.3% Step Time Lambda 14427500 288550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20799e+03 1.20538e+04 2.23988e+01 6.27191e+01 -9.09914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45634e+04 -1.52025e+04 -1.25410e+05 3.12709e+04 -9.41394e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 -3.31452e+01 1.87313e-04 DD step 14427999 load imb.: force 18.0% Step Time Lambda 14428000 288560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10438e+03 1.23266e+04 1.86437e+01 9.09571e+01 -9.13287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49727e+04 -1.52674e+04 -1.26028e+05 3.13271e+04 -9.47011e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 -2.12366e+01 1.84854e-04 DD step 14428499 load imb.: force 19.9% Step Time Lambda 14428500 288570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14093e+03 1.20859e+04 2.41807e+01 6.70707e+01 -9.11775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46474e+04 -1.52240e+04 -1.25731e+05 3.14073e+04 -9.43235e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 3.18432e+01 1.85165e-04 DD step 14428999 load imb.: force 18.9% Step Time Lambda 14429000 288580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18453e+03 1.21647e+04 2.46382e+01 6.32259e+01 -9.12039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45874e+04 -1.51055e+04 -1.25460e+05 3.13038e+04 -9.41559e+04 Temperature Pressure (bar) Constr. rmsd 2.99436e+02 7.33098e+01 1.85763e-04 DD step 14429499 load imb.: force 20.0% Step Time Lambda 14429500 288590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16444e+03 1.21426e+04 2.97159e+01 8.19768e+01 -9.12184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49271e+04 -1.53243e+04 -1.26051e+05 3.16937e+04 -9.43573e+04 Temperature Pressure (bar) Constr. rmsd 3.03166e+02 -8.76354e+01 1.93304e-04 DD step 14429999 load imb.: force 18.9% Step Time Lambda 14430000 288600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26639e+03 1.22811e+04 2.88530e+01 5.07080e+01 -9.13971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47857e+04 -1.53480e+04 -1.25904e+05 3.14986e+04 -9.44052e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 -1.40060e+01 2.03678e-04 DD step 14430499 load imb.: force 21.3% Step Time Lambda 14430500 288610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09813e+03 1.20695e+04 2.57255e+01 6.65528e+01 -9.07893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52139e+04 -1.53115e+04 -1.26055e+05 3.17798e+04 -9.42749e+04 Temperature Pressure (bar) Constr. rmsd 3.03989e+02 -1.77791e+01 2.01073e-04 DD step 14430999 load imb.: force 20.5% Step Time Lambda 14431000 288620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03273e+03 1.21779e+04 2.03652e+01 7.20972e+01 -9.14736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52648e+04 -1.53186e+04 -1.26754e+05 3.20061e+04 -9.47479e+04 Temperature Pressure (bar) Constr. rmsd 3.06154e+02 -1.02068e+01 2.07036e-04 DD step 14431499 load imb.: force 16.8% Step Time Lambda 14431500 288630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10293e+03 1.23415e+04 1.65373e+01 6.95047e+01 -9.12857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49472e+04 -1.52629e+04 -1.25965e+05 3.12581e+04 -9.47072e+04 Temperature Pressure (bar) Constr. rmsd 2.98999e+02 -2.05433e+01 1.89387e-04 DD step 14431999 load imb.: force 19.2% Step Time Lambda 14432000 288640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80978e+03 1.21623e+04 3.41199e+01 6.89258e+01 -9.14041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44414e+04 -1.51051e+04 -1.25875e+05 3.16504e+04 -9.42251e+04 Temperature Pressure (bar) Constr. rmsd 3.02751e+02 -4.58578e+01 2.05071e-04 DD step 14432499 load imb.: force 18.6% Step Time Lambda 14432500 288650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17722e+03 1.21875e+04 2.05107e+01 7.21102e+01 -9.14623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51468e+04 -1.52065e+04 -1.26358e+05 3.11468e+04 -9.52115e+04 Temperature Pressure (bar) Constr. rmsd 2.97934e+02 1.21648e+02 1.91182e-04 DD step 14432999 load imb.: force 19.2% Step Time Lambda 14433000 288660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27921e+03 1.22122e+04 2.54491e+01 6.82435e+01 -9.18132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50671e+04 -1.52481e+04 -1.26543e+05 3.15872e+04 -9.49561e+04 Temperature Pressure (bar) Constr. rmsd 3.02147e+02 -1.45878e+00 1.99228e-04 DD step 14433499 load imb.: force 19.0% Step Time Lambda 14433500 288670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00668e+03 1.20869e+04 3.71073e+01 6.11538e+01 -9.12178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46755e+04 -1.51917e+04 -1.25893e+05 3.11704e+04 -9.47227e+04 Temperature Pressure (bar) Constr. rmsd 2.98160e+02 -3.53888e+01 1.89829e-04 DD step 14433999 load imb.: force 20.7% Step Time Lambda 14434000 288680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97337e+03 1.20947e+04 3.34334e+01 7.02838e+01 -9.07564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46863e+04 -1.51469e+04 -1.25418e+05 3.13145e+04 -9.41032e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 4.28930e+01 1.88554e-04 DD step 14434499 load imb.: force 17.6% Step Time Lambda 14434500 288690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02815e+03 1.22248e+04 2.42800e+01 4.54702e+01 -9.11989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45793e+04 -1.53705e+04 -1.25826e+05 3.18246e+04 -9.40014e+04 Temperature Pressure (bar) Constr. rmsd 3.04417e+02 -5.78045e+01 2.13586e-04 DD step 14434999 load imb.: force 19.8% Step Time Lambda 14435000 288700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95519e+03 1.22599e+04 2.74836e+01 5.15911e+01 -9.12764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56623e+04 -1.53194e+04 -1.26964e+05 3.10526e+04 -9.59114e+04 Temperature Pressure (bar) Constr. rmsd 2.97033e+02 -5.10470e+01 1.89790e-04 DD step 14435499 load imb.: force 19.2% Step Time Lambda 14435500 288710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06561e+03 1.23551e+04 2.14709e+01 6.89373e+01 -9.16025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52059e+04 -1.53418e+04 -1.26639e+05 3.14923e+04 -9.51468e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 2.87152e+01 1.96916e-04 DD step 14435999 load imb.: force 17.5% Step Time Lambda 14436000 288720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02185e+03 1.22400e+04 3.44959e+01 5.66782e+01 -9.14008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42909e+04 -1.51778e+04 -1.25517e+05 3.14010e+04 -9.41155e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 3.15855e+01 1.87334e-04 DD step 14436499 load imb.: force 16.7% Step Time Lambda 14436500 288730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99632e+03 1.22922e+04 3.22579e+01 5.42362e+01 -9.14717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51096e+04 -1.52048e+04 -1.26411e+05 3.11739e+04 -9.52373e+04 Temperature Pressure (bar) Constr. rmsd 2.98193e+02 2.12946e+01 1.91697e-04 DD step 14436999 load imb.: force 21.8% Step Time Lambda 14437000 288740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96844e+03 1.23282e+04 2.39930e+01 7.52516e+01 -9.12177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50991e+04 -1.51825e+04 -1.26103e+05 3.17876e+04 -9.43157e+04 Temperature Pressure (bar) Constr. rmsd 3.04064e+02 1.01539e+02 2.04414e-04 DD step 14437499 load imb.: force 18.8% Step Time Lambda 14437500 288750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17995e+03 1.22834e+04 3.16863e+01 5.02012e+01 -9.11568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49431e+04 -1.53929e+04 -1.25948e+05 3.14922e+04 -9.44554e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 5.97486e+01 1.95905e-04 DD step 14437999 load imb.: force 16.3% Step Time Lambda 14438000 288760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03675e+03 1.23719e+04 3.54470e+01 4.81408e+01 -9.12577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44475e+04 -1.52209e+04 -1.25434e+05 3.13405e+04 -9.40934e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 -3.88508e+01 1.94149e-04 DD step 14438499 load imb.: force 19.8% Step Time Lambda 14438500 288770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05184e+03 1.20316e+04 2.08537e+01 5.74607e+01 -9.08604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52966e+04 -1.51438e+04 -1.26139e+05 3.05853e+04 -9.55537e+04 Temperature Pressure (bar) Constr. rmsd 2.92563e+02 -2.92063e+01 1.96533e-04 DD step 14438999 load imb.: force 17.7% Step Time Lambda 14439000 288780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98611e+03 1.23907e+04 2.51161e+01 4.84888e+01 -9.07591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51269e+04 -1.52988e+04 -1.25735e+05 3.14220e+04 -9.43125e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 -1.13008e+02 1.90177e-04 DD step 14439499 load imb.: force 20.1% Step Time Lambda 14439500 288790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98993e+03 1.20573e+04 2.54956e+01 6.10265e+01 -9.10914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46308e+04 -1.51479e+04 -1.25736e+05 3.14784e+04 -9.42580e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 5.58455e+00 1.97293e-04 DD step 14439999 load imb.: force 18.3% Step Time Lambda 14440000 288800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13546e+03 1.21712e+04 2.09655e+01 5.02484e+01 -9.15986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48695e+04 -1.52456e+04 -1.26336e+05 3.12952e+04 -9.50407e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 3.06945e+01 2.00293e-04 DD step 14440499 load imb.: force 21.3% Step Time Lambda 14440500 288810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95043e+03 1.20856e+04 3.11109e+01 5.65846e+01 -9.11720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44674e+04 -1.51918e+04 -1.25707e+05 3.10224e+04 -9.46851e+04 Temperature Pressure (bar) Constr. rmsd 2.96744e+02 9.35690e+01 1.90778e-04 DD step 14440999 load imb.: force 20.1% Step Time Lambda 14441000 288820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18743e+03 1.21379e+04 2.68172e+01 4.63661e+01 -9.12165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45266e+04 -1.51755e+04 -1.25520e+05 3.09993e+04 -9.45208e+04 Temperature Pressure (bar) Constr. rmsd 2.96524e+02 -9.46168e+01 1.97591e-04 DD step 14441499 load imb.: force 19.6% Step Time Lambda 14441500 288830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17596e+03 1.24385e+04 2.87789e+01 5.18746e+01 -9.11759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53987e+04 -1.54825e+04 -1.26362e+05 3.17624e+04 -9.45996e+04 Temperature Pressure (bar) Constr. rmsd 3.03823e+02 -4.64683e+01 1.95458e-04 DD step 14441999 load imb.: force 19.8% Step Time Lambda 14442000 288840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21057e+03 1.22067e+04 1.49960e+01 5.56574e+01 -9.11909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51491e+04 -1.53505e+04 -1.26203e+05 3.11526e+04 -9.50500e+04 Temperature Pressure (bar) Constr. rmsd 2.97990e+02 1.49751e+01 1.88444e-04 DD step 14442499 load imb.: force 18.1% Step Time Lambda 14442500 288850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01751e+03 1.24081e+04 3.97752e+01 5.95845e+01 -9.11607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51748e+04 -1.54037e+04 -1.26214e+05 3.14363e+04 -9.47780e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 -5.81510e+01 1.91303e-04 DD step 14442999 load imb.: force 17.5% Step Time Lambda 14443000 288860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10074e+03 1.22027e+04 1.89176e+01 8.16461e+01 -9.17290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47124e+04 -1.53723e+04 -1.26410e+05 3.14224e+04 -9.49872e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 2.60764e+01 2.01468e-04 DD step 14443499 load imb.: force 18.5% Step Time Lambda 14443500 288870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10904e+03 1.23076e+04 3.90881e+01 4.89405e+01 -9.15157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51909e+04 -1.52936e+04 -1.26496e+05 3.14590e+04 -9.50365e+04 Temperature Pressure (bar) Constr. rmsd 3.00921e+02 3.96171e+01 1.94943e-04 DD step 14443999 load imb.: force 18.3% Step Time Lambda 14444000 288880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94479e+03 1.20829e+04 2.64822e+01 4.78332e+01 -9.09691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50262e+04 -1.52350e+04 -1.26128e+05 3.14023e+04 -9.47259e+04 Temperature Pressure (bar) Constr. rmsd 3.00379e+02 3.30625e+01 1.97992e-04 DD step 14444499 load imb.: force 19.0% Step Time Lambda 14444500 288890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04893e+03 1.22413e+04 2.63921e+01 5.67449e+01 -9.11030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48205e+04 -1.53487e+04 -1.25899e+05 3.16605e+04 -9.42383e+04 Temperature Pressure (bar) Constr. rmsd 3.02848e+02 -3.90717e+01 1.86681e-04 DD step 14444999 load imb.: force 19.3% Step Time Lambda 14445000 288900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92088e+03 1.23308e+04 2.64585e+01 7.80732e+01 -9.14998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46097e+04 -1.51472e+04 -1.25900e+05 3.11704e+04 -9.47300e+04 Temperature Pressure (bar) Constr. rmsd 2.98160e+02 1.07302e+01 1.85194e-04 DD step 14445499 load imb.: force 18.4% Step Time Lambda 14445500 288910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10043e+03 1.23643e+04 2.58453e+01 7.67999e+01 -9.09797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54947e+04 -1.54307e+04 -1.26338e+05 3.16178e+04 -9.47198e+04 Temperature Pressure (bar) Constr. rmsd 3.02440e+02 -4.10817e+01 1.95937e-04 DD step 14445999 load imb.: force 18.7% Step Time Lambda 14446000 288920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86677e+03 1.22558e+04 2.99591e+01 8.30294e+01 -9.14484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46494e+04 -1.50545e+04 -1.25917e+05 3.12931e+04 -9.46237e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 -5.63983e-01 1.88668e-04 DD step 14446499 load imb.: force 21.5% Step Time Lambda 14446500 288930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93554e+03 1.24063e+04 3.23862e+01 4.89870e+01 -9.06260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56084e+04 -1.52548e+04 -1.26066e+05 3.15907e+04 -9.44752e+04 Temperature Pressure (bar) Constr. rmsd 3.02181e+02 4.47043e+01 2.14905e-04 DD step 14446999 load imb.: force 16.5% Step Time Lambda 14447000 288940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29161e+03 1.23353e+04 1.69674e+01 6.02940e+01 -9.07914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52523e+04 -1.52878e+04 -1.25627e+05 3.16545e+04 -9.39727e+04 Temperature Pressure (bar) Constr. rmsd 3.02791e+02 2.83492e+01 1.91229e-04 DD step 14447499 load imb.: force 16.7% Step Time Lambda 14447500 288950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00639e+03 1.21260e+04 2.43926e+01 5.37967e+01 -9.09044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45453e+04 -1.51357e+04 -1.25375e+05 3.12306e+04 -9.41443e+04 Temperature Pressure (bar) Constr. rmsd 2.98736e+02 -1.65741e+01 1.93972e-04 DD step 14447999 load imb.: force 19.3% Step Time Lambda 14448000 288960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95917e+03 1.22958e+04 4.43576e+01 6.13875e+01 -9.12155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43757e+04 -1.51648e+04 -1.25395e+05 3.15808e+04 -9.38145e+04 Temperature Pressure (bar) Constr. rmsd 3.02086e+02 1.25398e+02 1.95868e-04 DD step 14448499 load imb.: force 19.0% Step Time Lambda 14448500 288970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03834e+03 1.20821e+04 3.04109e+01 4.83141e+01 -9.09671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50123e+04 -1.52652e+04 -1.26045e+05 3.10880e+04 -9.49574e+04 Temperature Pressure (bar) Constr. rmsd 2.97372e+02 1.15712e+01 2.08010e-04 DD step 14448999 load imb.: force 17.8% Step Time Lambda 14449000 288980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18686e+03 1.22711e+04 4.22374e+01 6.53286e+01 -9.16534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55250e+04 -1.54459e+04 -1.27059e+05 3.09099e+04 -9.61489e+04 Temperature Pressure (bar) Constr. rmsd 2.95669e+02 3.99004e+01 2.01508e-04 DD step 14449499 load imb.: force 19.9% Step Time Lambda 14449500 288990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23768e+03 1.24510e+04 3.42867e+01 6.21419e+01 -9.10464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53151e+04 -1.53764e+04 -1.25953e+05 3.12685e+04 -9.46842e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 5.37752e+01 1.98813e-04 DD step 14449999 load imb.: force 19.6% Step Time Lambda 14450000 289000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95999e+03 1.21933e+04 2.72826e+01 4.22898e+01 -9.09200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46535e+04 -1.51569e+04 -1.25507e+05 3.12649e+04 -9.42425e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 9.01593e+01 2.05732e-04 DD step 14450499 load imb.: force 21.7% Step Time Lambda 14450500 289010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15837e+03 1.23698e+04 2.61260e+01 7.23571e+01 -9.14774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48928e+04 -1.52359e+04 -1.25979e+05 3.14656e+04 -9.45139e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 -2.90454e+01 1.91219e-04 DD step 14450999 load imb.: force 18.6% Step Time Lambda 14451000 289020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19278e+03 1.25939e+04 2.02206e+01 8.44226e+01 -9.12941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52214e+04 -1.54775e+04 -1.26102e+05 3.13291e+04 -9.47725e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 -2.24405e+01 1.95008e-04 DD step 14451499 load imb.: force 18.4% Step Time Lambda 14451500 289030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11825e+03 1.24594e+04 4.18226e+01 4.88541e+01 -9.11131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49788e+04 -1.53223e+04 -1.25746e+05 3.13976e+04 -9.43483e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 4.71917e+01 1.88162e-04 DD step 14451999 load imb.: force 17.5% Step Time Lambda 14452000 289040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02294e+03 1.23283e+04 1.98386e+01 6.78413e+01 -9.09898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46758e+04 -1.52525e+04 -1.25479e+05 3.17945e+04 -9.36846e+04 Temperature Pressure (bar) Constr. rmsd 3.04130e+02 1.13959e+01 2.17364e-04 DD step 14452499 load imb.: force 17.4% Step Time Lambda 14452500 289050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22252e+03 1.22765e+04 1.81333e+01 8.74391e+01 -9.15912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47773e+04 -1.53021e+04 -1.26066e+05 3.13508e+04 -9.47152e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 -1.36270e+02 1.97922e-04 DD step 14452999 load imb.: force 18.1% Step Time Lambda 14453000 289060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05705e+03 1.24788e+04 1.75849e+01 6.18680e+01 -9.13940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51303e+04 -1.53766e+04 -1.26286e+05 3.13982e+04 -9.48874e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 -7.85793e+01 1.91653e-04 DD step 14453499 load imb.: force 19.3% Step Time Lambda 14453500 289070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32265e+03 1.23135e+04 3.55374e+01 4.59858e+01 -9.15588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53699e+04 -1.52857e+04 -1.26497e+05 3.13857e+04 -9.51110e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 1.58758e+02 2.00843e-04 DD step 14453999 load imb.: force 19.3% Step Time Lambda 14454000 289080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17316e+03 1.21637e+04 2.82770e+01 5.54295e+01 -9.18511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44269e+04 -1.52244e+04 -1.26082e+05 3.12582e+04 -9.48237e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 -4.27046e+01 1.95576e-04 DD step 14454499 load imb.: force 19.5% Step Time Lambda 14454500 289090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02802e+03 1.24063e+04 3.56726e+01 6.61884e+01 -9.12715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46465e+04 -1.52104e+04 -1.25592e+05 3.13912e+04 -9.42010e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 -4.84755e+01 2.06548e-04 DD step 14454999 load imb.: force 21.6% Step Time Lambda 14455000 289100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11590e+03 1.19845e+04 2.65713e+01 6.14587e+01 -9.19498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39480e+04 -1.51801e+04 -1.25889e+05 3.17183e+04 -9.41711e+04 Temperature Pressure (bar) Constr. rmsd 3.03401e+02 5.62956e+01 2.09562e-04 DD step 14455499 load imb.: force 20.0% Step Time Lambda 14455500 289110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00890e+03 1.21847e+04 1.77425e+01 7.44331e+01 -9.13755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44599e+04 -1.52350e+04 -1.25785e+05 3.14588e+04 -9.43258e+04 Temperature Pressure (bar) Constr. rmsd 3.00919e+02 2.56881e+01 1.88907e-04 DD step 14455999 load imb.: force 20.7% Step Time Lambda 14456000 289120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02611e+03 1.23915e+04 3.27089e+01 5.02477e+01 -9.10249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49023e+04 -1.53281e+04 -1.25755e+05 3.16003e+04 -9.41543e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 2.33396e+01 2.03683e-04 DD step 14456499 load imb.: force 20.3% Step Time Lambda 14456500 289130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95347e+03 1.22131e+04 1.92095e+01 3.81009e+01 -9.09314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53708e+04 -1.52307e+04 -1.26309e+05 3.14496e+04 -9.48593e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 4.33521e+01 2.03679e-04 DD step 14456999 load imb.: force 20.5% Step Time Lambda 14457000 289140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14900e+03 1.23802e+04 2.39381e+01 6.12043e+01 -9.06680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56869e+04 -1.54946e+04 -1.26235e+05 3.18158e+04 -9.44194e+04 Temperature Pressure (bar) Constr. rmsd 3.04334e+02 3.97412e+01 2.02809e-04 DD step 14457499 load imb.: force 19.1% Step Time Lambda 14457500 289150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01156e+03 1.21818e+04 2.53247e+01 6.95327e+01 -9.13560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50835e+04 -1.52393e+04 -1.26391e+05 3.15513e+04 -9.48394e+04 Temperature Pressure (bar) Constr. rmsd 3.01803e+02 -5.09660e+01 1.82325e-04 DD step 14457999 load imb.: force 17.9% Step Time Lambda 14458000 289160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11673e+03 1.24138e+04 1.85068e+01 5.15744e+01 -9.11900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48990e+04 -1.53859e+04 -1.25874e+05 3.12525e+04 -9.46218e+04 Temperature Pressure (bar) Constr. rmsd 2.98946e+02 -5.81084e+01 2.07460e-04 DD step 14458499 load imb.: force 18.0% Step Time Lambda 14458500 289170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16921e+03 1.23376e+04 1.74986e+01 5.43246e+01 -9.15670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50189e+04 -1.51603e+04 -1.26168e+05 3.13378e+04 -9.48297e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 -6.23430e+01 1.94996e-04 DD step 14458999 load imb.: force 18.1% Step Time Lambda 14459000 289180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08870e+03 1.22321e+04 2.08874e+01 5.01090e+01 -9.08800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51670e+04 -1.53027e+04 -1.25958e+05 3.13701e+04 -9.45878e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 4.81878e+01 1.98595e-04 DD step 14459499 load imb.: force 15.4% Step Time Lambda 14459500 289190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17999e+03 1.22673e+04 4.53995e+01 5.85340e+01 -9.15437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46526e+04 -1.52225e+04 -1.25868e+05 3.16929e+04 -9.41746e+04 Temperature Pressure (bar) Constr. rmsd 3.03158e+02 7.22154e+01 1.99427e-04 DD step 14459999 load imb.: force 18.7% Step Time Lambda 14460000 289200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22246e+03 1.22784e+04 3.02271e+01 6.85543e+01 -9.14294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50647e+04 -1.53782e+04 -1.26273e+05 3.11968e+04 -9.50759e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 1.63170e+01 2.11767e-04 DD step 14460499 load imb.: force 16.2% Step Time Lambda 14460500 289210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13919e+03 1.22670e+04 2.00817e+01 5.34460e+01 -9.10568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49026e+04 -1.53149e+04 -1.25794e+05 3.15345e+04 -9.42600e+04 Temperature Pressure (bar) Constr. rmsd 3.01643e+02 2.77851e+01 1.97076e-04 DD step 14460999 load imb.: force 25.5% Step Time Lambda 14461000 289220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35027e+03 1.21012e+04 3.37892e+01 5.13878e+01 -9.15284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48182e+04 -1.52753e+04 -1.26085e+05 3.17146e+04 -9.43707e+04 Temperature Pressure (bar) Constr. rmsd 3.03365e+02 8.59255e+01 2.01925e-04 DD step 14461499 load imb.: force 18.7% Step Time Lambda 14461500 289230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06861e+03 1.22300e+04 2.89915e+01 8.17765e+01 -9.10291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48644e+04 -1.53051e+04 -1.25789e+05 3.15994e+04 -9.41898e+04 Temperature Pressure (bar) Constr. rmsd 3.02264e+02 2.71164e+01 1.99191e-04 DD step 14461999 load imb.: force 20.1% Step Time Lambda 14462000 289240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01447e+03 1.21430e+04 2.75410e+01 4.22017e+01 -9.11091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51661e+04 -1.51899e+04 -1.26238e+05 3.13313e+04 -9.49066e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 1.68219e+02 2.01735e-04 DD step 14462499 load imb.: force 18.2% Step Time Lambda 14462500 289250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14916e+03 1.22489e+04 1.77122e+01 5.40649e+01 -9.14854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51398e+04 -1.53252e+04 -1.26481e+05 3.12617e+04 -9.52189e+04 Temperature Pressure (bar) Constr. rmsd 2.99033e+02 2.03102e+01 2.08381e-04 DD step 14462999 load imb.: force 18.7% Step Time Lambda 14463000 289260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02844e+03 1.21594e+04 2.83890e+01 5.01868e+01 -9.12489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46653e+04 -1.51813e+04 -1.25829e+05 3.16095e+04 -9.42196e+04 Temperature Pressure (bar) Constr. rmsd 3.02360e+02 1.01299e+02 1.96236e-04 DD step 14463499 load imb.: force 18.4% Step Time Lambda 14463500 289270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97388e+03 1.21370e+04 2.57601e+01 5.56038e+01 -9.11926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45540e+04 -1.52477e+04 -1.25802e+05 3.14616e+04 -9.43404e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 5.74907e+01 2.05940e-04 DD step 14463999 load imb.: force 19.0% Step Time Lambda 14464000 289280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07429e+03 1.23686e+04 3.45207e+01 6.26441e+01 -9.11895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52969e+04 -1.53692e+04 -1.26316e+05 3.11119e+04 -9.52036e+04 Temperature Pressure (bar) Constr. rmsd 2.97600e+02 -3.89961e+01 1.93570e-04 DD step 14464499 load imb.: force 19.5% Step Time Lambda 14464500 289290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07973e+03 1.22174e+04 1.79769e+01 6.26395e+01 -9.14234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49431e+04 -1.52524e+04 -1.26241e+05 3.12812e+04 -9.49600e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 -4.69724e+01 1.83567e-04 DD step 14464999 load imb.: force 21.7% Step Time Lambda 14465000 289300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08318e+03 1.23263e+04 1.58264e+01 7.91206e+01 -9.12276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47248e+04 -1.53868e+04 -1.25835e+05 3.14217e+04 -9.44131e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 -2.84621e+01 1.95117e-04 DD step 14465499 load imb.: force 19.4% Step Time Lambda 14465500 289310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96955e+03 1.22844e+04 3.42677e+01 7.78683e+01 -9.16756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46978e+04 -1.50891e+04 -1.26096e+05 3.12447e+04 -9.48517e+04 Temperature Pressure (bar) Constr. rmsd 2.98871e+02 -2.14767e+01 1.91551e-04 DD step 14465999 load imb.: force 16.9% Step Time Lambda 14466000 289320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92812e+03 1.21346e+04 2.45047e+01 5.22228e+01 -9.08917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41086e+04 -1.49747e+04 -1.24836e+05 3.10219e+04 -9.38136e+04 Temperature Pressure (bar) Constr. rmsd 2.96740e+02 -4.83974e+01 1.89447e-04 DD step 14466499 load imb.: force 18.8% Step Time Lambda 14466500 289330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18731e+03 1.21368e+04 2.85339e+01 6.44549e+01 -9.14731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43614e+04 -1.52516e+04 -1.25669e+05 3.15446e+04 -9.41243e+04 Temperature Pressure (bar) Constr. rmsd 3.01740e+02 -6.73071e+01 1.89491e-04 DD step 14466999 load imb.: force 19.3% Step Time Lambda 14467000 289340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02765e+03 1.25489e+04 2.85276e+01 6.54482e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48946e+04 -1.53738e+04 -1.25755e+05 3.15800e+04 -9.41749e+04 Temperature Pressure (bar) Constr. rmsd 3.02078e+02 8.33868e+01 1.96664e-04 DD step 14467499 load imb.: force 20.1% Step Time Lambda 14467500 289350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02391e+03 1.21846e+04 1.99803e+01 5.44899e+01 -9.10130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49812e+04 -1.52832e+04 -1.25994e+05 3.12333e+04 -9.47611e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 -8.07595e+01 1.92823e-04 DD step 14467999 load imb.: force 17.4% Step Time Lambda 14468000 289360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30494e+03 1.24111e+04 2.64010e+01 6.49469e+01 -9.10501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47015e+04 -1.53302e+04 -1.25274e+05 3.15019e+04 -9.37725e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 -1.02308e+01 1.94561e-04 DD step 14468499 load imb.: force 17.7% Step Time Lambda 14468500 289370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20466e+03 1.23353e+04 2.55098e+01 7.48971e+01 -9.09123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52462e+04 -1.53583e+04 -1.25876e+05 3.07327e+04 -9.51436e+04 Temperature Pressure (bar) Constr. rmsd 2.93973e+02 -4.59276e+01 2.01961e-04 DD step 14468999 load imb.: force 17.5% Step Time Lambda 14469000 289380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95743e+03 1.22321e+04 3.67960e+01 5.67163e+01 -9.13669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46470e+04 -1.52348e+04 -1.25966e+05 3.12705e+04 -9.46951e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 -1.37466e+01 1.94367e-04 DD step 14469499 load imb.: force 19.4% Step Time Lambda 14469500 289390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03829e+03 1.20639e+04 1.66602e+01 4.58776e+01 -9.08719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44374e+04 -1.51758e+04 -1.25320e+05 3.13729e+04 -9.39474e+04 Temperature Pressure (bar) Constr. rmsd 3.00097e+02 -4.20573e+00 2.01838e-04 DD step 14469999 load imb.: force 20.6% Step Time Lambda 14470000 289400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13278e+03 1.21116e+04 1.82696e+01 5.15978e+01 -9.10717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44389e+04 -1.52227e+04 -1.25419e+05 3.16884e+04 -9.37306e+04 Temperature Pressure (bar) Constr. rmsd 3.03115e+02 6.52859e+01 1.92082e-04 DD step 14470499 load imb.: force 20.4% Step Time Lambda 14470500 289410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07163e+03 1.20781e+04 2.25908e+01 5.59796e+01 -9.12159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50433e+04 -1.52213e+04 -1.26252e+05 3.12377e+04 -9.50146e+04 Temperature Pressure (bar) Constr. rmsd 2.98804e+02 7.18355e+01 1.94102e-04 DD step 14470999 load imb.: force 20.8% Step Time Lambda 14471000 289420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24307e+03 1.23447e+04 3.03905e+01 6.64703e+01 -9.11997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49009e+04 -1.53806e+04 -1.25797e+05 3.15657e+04 -9.42308e+04 Temperature Pressure (bar) Constr. rmsd 3.01941e+02 2.81544e+01 1.93490e-04 DD step 14471499 load imb.: force 19.0% Step Time Lambda 14471500 289430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19663e+03 1.22139e+04 3.24874e+01 4.90604e+01 -9.14390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38891e+04 -1.52984e+04 -1.25134e+05 3.14436e+04 -9.36909e+04 Temperature Pressure (bar) Constr. rmsd 3.00773e+02 -7.38370e+01 2.06077e-04 DD step 14471999 load imb.: force 18.7% Step Time Lambda 14472000 289440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13074e+03 1.21963e+04 3.65061e+01 6.95283e+01 -9.12700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45999e+04 -1.53566e+04 -1.25794e+05 3.11403e+04 -9.46532e+04 Temperature Pressure (bar) Constr. rmsd 2.97872e+02 1.20363e+02 1.92199e-04 DD step 14472499 load imb.: force 15.7% Step Time Lambda 14472500 289450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08054e+03 1.22897e+04 3.14681e+01 5.35494e+01 -9.13619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46044e+04 -1.52480e+04 -1.25759e+05 3.13511e+04 -9.44080e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -4.93164e+01 2.02569e-04 DD step 14472999 load imb.: force 20.9% Step Time Lambda 14473000 289460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05764e+03 1.21356e+04 3.05885e+01 4.69883e+01 -9.12170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45392e+04 -1.52235e+04 -1.25709e+05 3.16309e+04 -9.40780e+04 Temperature Pressure (bar) Constr. rmsd 3.02565e+02 -1.46586e+01 2.12268e-04 DD step 14473499 load imb.: force 18.7% Step Time Lambda 14473500 289470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08867e+03 1.25403e+04 2.26066e+01 7.71872e+01 -9.08771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51175e+04 -1.53609e+04 -1.25627e+05 3.16498e+04 -9.39769e+04 Temperature Pressure (bar) Constr. rmsd 3.02745e+02 -4.84935e+01 2.00748e-04 DD step 14473999 load imb.: force 18.5% Step Time Lambda 14474000 289480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24199e+03 1.23820e+04 3.24549e+01 5.48341e+01 -9.14360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48513e+04 -1.53869e+04 -1.25963e+05 3.17005e+04 -9.42624e+04 Temperature Pressure (bar) Constr. rmsd 3.03231e+02 -2.18576e+00 1.89588e-04 DD step 14474499 load imb.: force 19.5% Step Time Lambda 14474500 289490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11586e+03 1.21752e+04 2.22781e+01 7.06564e+01 -9.13837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48581e+04 -1.52555e+04 -1.26113e+05 3.12822e+04 -9.48312e+04 Temperature Pressure (bar) Constr. rmsd 2.99230e+02 -1.82590e+01 2.06182e-04 DD step 14474999 load imb.: force 19.5% Step Time Lambda 14475000 289500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11055e+03 1.21340e+04 3.40433e+01 5.48009e+01 -9.16406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48564e+04 -1.51190e+04 -1.26283e+05 3.11091e+04 -9.51735e+04 Temperature Pressure (bar) Constr. rmsd 2.97574e+02 2.18131e+01 2.02556e-04 DD step 14475499 load imb.: force 21.5% Step Time Lambda 14475500 289510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13272e+03 1.21849e+04 2.29491e+01 5.07323e+01 -9.13769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43693e+04 -1.51961e+04 -1.25551e+05 3.12413e+04 -9.43097e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 3.45696e+01 2.04822e-04 DD step 14475999 load imb.: force 19.6% Step Time Lambda 14476000 289520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15211e+03 1.22298e+04 4.89322e+01 4.23627e+01 -9.11205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41941e+04 -1.51460e+04 -1.24987e+05 3.19413e+04 -9.30460e+04 Temperature Pressure (bar) Constr. rmsd 3.05535e+02 6.00476e+01 1.95827e-04 DD step 14476499 load imb.: force 16.5% Step Time Lambda 14476500 289530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18174e+03 1.20630e+04 3.93606e+01 6.25923e+01 -9.08231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44234e+04 -1.50892e+04 -1.24989e+05 3.13542e+04 -9.36349e+04 Temperature Pressure (bar) Constr. rmsd 2.99918e+02 -5.15616e+01 1.96750e-04 DD step 14476999 load imb.: force 17.8% Step Time Lambda 14477000 289540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10200e+03 1.22626e+04 2.98388e+01 5.77797e+01 -9.15673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44896e+04 -1.50815e+04 -1.25686e+05 3.16205e+04 -9.40658e+04 Temperature Pressure (bar) Constr. rmsd 3.02465e+02 5.07702e+00 2.02049e-04 DD step 14477499 load imb.: force 17.9% Step Time Lambda 14477500 289550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13596e+03 1.23602e+04 2.06885e+01 6.34325e+01 -9.13985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48365e+04 -1.53090e+04 -1.25964e+05 3.12003e+04 -9.47634e+04 Temperature Pressure (bar) Constr. rmsd 2.98446e+02 -7.28026e+01 1.86465e-04 DD step 14477999 load imb.: force 17.8% Step Time Lambda 14478000 289560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94883e+03 1.21604e+04 2.70968e+01 7.07819e+01 -9.15470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46142e+04 -1.50003e+04 -1.25955e+05 3.13772e+04 -9.45773e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 -3.70458e+01 1.99115e-04 DD step 14478499 load imb.: force 16.5% Step Time Lambda 14478500 289570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18152e+03 1.22283e+04 3.57734e+01 5.27843e+01 -9.11314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40726e+04 -1.51167e+04 -1.24822e+05 3.13161e+04 -9.35063e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 7.98625e+01 1.93266e-04 DD step 14478999 load imb.: force 17.8% Step Time Lambda 14479000 289580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92718e+03 1.20550e+04 3.04753e+01 6.18906e+01 -9.11838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44553e+04 -1.50701e+04 -1.25635e+05 3.18353e+04 -9.37994e+04 Temperature Pressure (bar) Constr. rmsd 3.04520e+02 4.69559e+01 1.92836e-04 DD step 14479499 load imb.: force 17.8% Step Time Lambda 14479500 289590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27427e+03 1.21663e+04 2.01073e+01 5.48415e+01 -9.16406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43710e+04 -1.52960e+04 -1.25792e+05 3.11076e+04 -9.46844e+04 Temperature Pressure (bar) Constr. rmsd 2.97560e+02 -4.50722e+01 1.98301e-04 DD step 14479999 load imb.: force 17.9% Step Time Lambda 14480000 289600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16383e+03 1.22826e+04 3.71591e+01 6.68717e+01 -9.12124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44601e+04 -1.52421e+04 -1.25364e+05 3.16206e+04 -9.37435e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 -2.60617e+01 1.95011e-04 DD step 14480499 load imb.: force 19.9% Step Time Lambda 14480500 289610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11022e+03 1.22908e+04 3.59236e+01 7.64482e+01 -9.07352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50290e+04 -1.51716e+04 -1.25422e+05 3.14167e+04 -9.40057e+04 Temperature Pressure (bar) Constr. rmsd 3.00516e+02 -7.14911e+00 1.90716e-04 DD step 14480999 load imb.: force 23.4% Step Time Lambda 14481000 289620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05873e+03 1.21008e+04 3.20813e+01 5.39009e+01 -9.13631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.50463e+04 -1.26056e+05 3.09780e+04 -9.50780e+04 Temperature Pressure (bar) Constr. rmsd 2.96320e+02 -3.95616e+00 1.94631e-04 DD step 14481499 load imb.: force 21.0% Step Time Lambda 14481500 289630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02682e+03 1.23462e+04 3.35301e+01 6.75018e+01 -9.14222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47866e+04 -1.52499e+04 -1.25985e+05 3.11304e+04 -9.48541e+04 Temperature Pressure (bar) Constr. rmsd 2.97778e+02 6.63063e+00 1.92646e-04 DD step 14481999 load imb.: force 19.5% Step Time Lambda 14482000 289640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94519e+03 1.23657e+04 2.85690e+01 5.48632e+01 -9.09359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51290e+04 -1.53057e+04 -1.25976e+05 3.14229e+04 -9.45534e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 3.70697e+01 1.83007e-04 DD step 14482499 load imb.: force 21.9% Step Time Lambda 14482500 289650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23433e+03 1.23906e+04 2.35294e+01 5.56812e+01 -9.15759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51192e+04 -1.54126e+04 -1.26404e+05 3.10423e+04 -9.53613e+04 Temperature Pressure (bar) Constr. rmsd 2.96934e+02 -5.10724e+01 1.86332e-04 DD step 14482999 load imb.: force 18.2% Step Time Lambda 14483000 289660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08608e+03 1.20566e+04 1.67464e+01 6.55923e+01 -9.15465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51251e+04 -1.51995e+04 -1.26646e+05 3.16783e+04 -9.49678e+04 Temperature Pressure (bar) Constr. rmsd 3.03018e+02 2.56374e+01 1.98709e-04 DD step 14483499 load imb.: force 21.8% Step Time Lambda 14483500 289670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23476e+03 1.22637e+04 2.61104e+01 5.89802e+01 -9.12418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45857e+04 -1.52262e+04 -1.25470e+05 3.13364e+04 -9.41338e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 2.00106e+01 1.98288e-04 DD step 14483999 load imb.: force 19.3% Step Time Lambda 14484000 289680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03731e+03 1.23451e+04 3.10093e+01 5.96271e+01 -9.07197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52137e+04 -1.53506e+04 -1.25811e+05 3.15932e+04 -9.42177e+04 Temperature Pressure (bar) Constr. rmsd 3.02204e+02 6.03576e+01 1.95505e-04 DD step 14484499 load imb.: force 16.5% Step Time Lambda 14484500 289690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12756e+03 1.23091e+04 1.96701e+01 6.85189e+01 -9.06931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51011e+04 -1.53559e+04 -1.25625e+05 3.17097e+04 -9.39156e+04 Temperature Pressure (bar) Constr. rmsd 3.03319e+02 8.83768e+01 2.08047e-04 DD step 14484999 load imb.: force 19.0% Step Time Lambda 14485000 289700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89389e+03 1.22069e+04 2.51164e+01 7.52617e+01 -9.13721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43829e+04 -1.50457e+04 -1.25600e+05 3.13008e+04 -9.42988e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 -6.53884e+01 1.91593e-04 DD step 14485499 load imb.: force 18.1% Step Time Lambda 14485500 289710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13043e+03 1.21978e+04 3.70126e+01 5.14850e+01 -9.13928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44303e+04 -1.52204e+04 -1.25627e+05 3.15952e+04 -9.40317e+04 Temperature Pressure (bar) Constr. rmsd 3.02223e+02 -8.70579e+01 2.07748e-04 DD step 14485999 load imb.: force 20.2% Step Time Lambda 14486000 289720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09473e+03 1.24646e+04 4.55827e+01 6.39019e+01 -9.13521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47484e+04 -1.54301e+04 -1.25862e+05 3.11839e+04 -9.46778e+04 Temperature Pressure (bar) Constr. rmsd 2.98290e+02 -1.74436e+02 1.92822e-04 DD step 14486499 load imb.: force 18.6% Step Time Lambda 14486500 289730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97617e+03 1.22925e+04 3.79639e+01 4.68837e+01 -9.13081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48147e+04 -1.51757e+04 -1.25945e+05 3.12917e+04 -9.46532e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 2.31245e+01 1.91092e-04 DD step 14486999 load imb.: force 18.2% Step Time Lambda 14487000 289740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19772e+03 1.22216e+04 1.87902e+01 7.68066e+01 -9.10662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49546e+04 -1.52062e+04 -1.25712e+05 3.18983e+04 -9.38137e+04 Temperature Pressure (bar) Constr. rmsd 3.05123e+02 -3.94871e+01 2.08517e-04 DD step 14487499 load imb.: force 19.9% Step Time Lambda 14487500 289750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34999e+03 1.21735e+04 5.05718e+01 5.39704e+01 -9.11026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46811e+04 -1.53532e+04 -1.25509e+05 3.13081e+04 -9.42009e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 -2.65860e+01 1.89869e-04 DD step 14487999 load imb.: force 17.6% Step Time Lambda 14488000 289760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19415e+03 1.21322e+04 3.11687e+01 5.71293e+01 -9.10222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45953e+04 -1.52267e+04 -1.25429e+05 3.11346e+04 -9.42949e+04 Temperature Pressure (bar) Constr. rmsd 2.97817e+02 -3.95681e+01 1.90191e-04 DD step 14488499 load imb.: force 18.8% Step Time Lambda 14488500 289770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03440e+03 1.21430e+04 2.46069e+01 6.25939e+01 -9.15803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46825e+04 -1.52204e+04 -1.26219e+05 3.13100e+04 -9.49086e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 7.48274e+01 1.93631e-04 DD step 14488999 load imb.: force 21.5% Step Time Lambda 14489000 289780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09054e+03 1.22395e+04 3.82585e+01 8.33647e+01 -9.12017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47619e+04 -1.53026e+04 -1.25815e+05 3.19173e+04 -9.38973e+04 Temperature Pressure (bar) Constr. rmsd 3.05304e+02 -7.78807e+01 2.10649e-04 DD step 14489499 load imb.: force 20.8% Step Time Lambda 14489500 289790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00734e+03 1.20481e+04 4.00065e+01 5.88546e+01 -9.10274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43331e+04 -1.51749e+04 -1.25381e+05 3.12150e+04 -9.41662e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 -1.20927e+02 1.92201e-04 DD step 14489999 load imb.: force 19.4% Step Time Lambda 14490000 289800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14090e+03 1.22188e+04 2.59586e+01 6.57999e+01 -9.12764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51282e+04 -1.53873e+04 -1.26340e+05 3.08634e+04 -9.54771e+04 Temperature Pressure (bar) Constr. rmsd 2.95223e+02 -2.65152e+01 1.87902e-04 DD step 14490499 load imb.: force 19.2% Step Time Lambda 14490500 289810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97258e+03 1.21945e+04 5.02254e+01 5.75332e+01 -9.12391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49169e+04 -1.52980e+04 -1.26179e+05 3.14842e+04 -9.46951e+04 Temperature Pressure (bar) Constr. rmsd 3.01162e+02 -3.05685e+01 1.96412e-04 DD step 14490999 load imb.: force 20.3% Step Time Lambda 14491000 289820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96264e+03 1.25305e+04 3.83906e+01 7.62395e+01 -9.15718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47036e+04 -1.54124e+04 -1.26080e+05 3.14479e+04 -9.46322e+04 Temperature Pressure (bar) Constr. rmsd 3.00814e+02 5.51989e+01 2.10074e-04 DD step 14491499 load imb.: force 18.0% Step Time Lambda 14491500 289830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20934e+03 1.23385e+04 1.93385e+01 4.60456e+01 -9.10137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51711e+04 -1.53681e+04 -1.25940e+05 3.12540e+04 -9.46858e+04 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 1.40777e+01 2.05076e-04 DD step 14491999 load imb.: force 18.7% Step Time Lambda 14492000 289840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10023e+03 1.22307e+04 3.04483e+01 4.84891e+01 -9.14584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47796e+04 -1.54132e+04 -1.26241e+05 3.15656e+04 -9.46757e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 -5.34671e+01 1.98209e-04 DD step 14492499 load imb.: force 19.1% Step Time Lambda 14492500 289850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94875e+03 1.21335e+04 3.64386e+01 5.91340e+01 -9.13373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45704e+04 -1.51830e+04 -1.25913e+05 3.12646e+04 -9.46483e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 -6.74076e+01 1.97717e-04 DD step 14492999 load imb.: force 22.0% Step Time Lambda 14493000 289860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04760e+03 1.22289e+04 2.61596e+01 5.29952e+01 -9.12608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48202e+04 -1.51998e+04 -1.25925e+05 3.15184e+04 -9.44068e+04 Temperature Pressure (bar) Constr. rmsd 3.01489e+02 1.38361e+02 2.13165e-04 DD step 14493499 load imb.: force 19.7% Step Time Lambda 14493500 289870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95382e+03 1.22502e+04 3.75335e+01 4.54175e+01 -9.08628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49976e+04 -1.53010e+04 -1.25874e+05 3.10432e+04 -9.48313e+04 Temperature Pressure (bar) Constr. rmsd 2.96943e+02 8.03541e+00 2.00424e-04 DD step 14493999 load imb.: force 19.1% Step Time Lambda 14494000 289880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94858e+03 1.23815e+04 2.66423e+01 8.82434e+01 -9.14596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44203e+04 -1.53253e+04 -1.25760e+05 3.12114e+04 -9.45488e+04 Temperature Pressure (bar) Constr. rmsd 2.98553e+02 -1.28820e+02 1.92165e-04 DD step 14494499 load imb.: force 19.3% Step Time Lambda 14494500 289890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16912e+03 1.22995e+04 3.37636e+01 6.10003e+01 -9.13935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49215e+04 -1.52679e+04 -1.26019e+05 3.12574e+04 -9.47620e+04 Temperature Pressure (bar) Constr. rmsd 2.98992e+02 3.65163e+01 2.04991e-04 DD step 14494999 load imb.: force 19.2% Step Time Lambda 14495000 289900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09830e+03 1.22291e+04 2.85155e+01 5.05265e+01 -9.16090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43224e+04 -1.50574e+04 -1.25582e+05 3.15157e+04 -9.40667e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 -3.81511e+01 1.91220e-04 DD step 14495499 load imb.: force 17.3% Step Time Lambda 14495500 289910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99908e+03 1.24495e+04 2.83175e+01 6.83675e+01 -9.10682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46989e+04 -1.51585e+04 -1.25380e+05 3.16943e+04 -9.36860e+04 Temperature Pressure (bar) Constr. rmsd 3.03171e+02 -1.86299e+01 2.15762e-04 DD step 14495999 load imb.: force 21.0% Step Time Lambda 14496000 289920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95366e+03 1.23803e+04 3.23672e+01 8.57632e+01 -9.10870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49049e+04 -1.52354e+04 -1.25775e+05 3.19022e+04 -9.38730e+04 Temperature Pressure (bar) Constr. rmsd 3.05160e+02 -1.80878e+01 1.98378e-04 DD step 14496499 load imb.: force 18.1% Step Time Lambda 14496500 289930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15933e+03 1.21001e+04 1.85951e+01 4.42788e+01 -9.09598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47306e+04 -1.51218e+04 -1.25490e+05 3.12525e+04 -9.42374e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 1.07853e+01 1.85859e-04 DD step 14496999 load imb.: force 22.4% Step Time Lambda 14497000 289940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01053e+03 1.23511e+04 3.43059e+01 7.94385e+01 -9.10627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47709e+04 -1.52053e+04 -1.25564e+05 3.10525e+04 -9.45111e+04 Temperature Pressure (bar) Constr. rmsd 2.97033e+02 -4.05039e+01 1.92384e-04 DD step 14497499 load imb.: force 17.1% Step Time Lambda 14497500 289950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24539e+03 1.22830e+04 2.96167e+01 5.64912e+01 -9.07532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44702e+04 -1.51928e+04 -1.24802e+05 3.15485e+04 -9.32532e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 -2.16527e+00 1.97047e-04 DD step 14497999 load imb.: force 19.1% Step Time Lambda 14498000 289960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13295e+03 1.19853e+04 3.16265e+01 5.81963e+01 -9.08974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46284e+04 -1.51938e+04 -1.25512e+05 3.07469e+04 -9.47647e+04 Temperature Pressure (bar) Constr. rmsd 2.94109e+02 4.25302e+00 1.97276e-04 DD step 14498499 load imb.: force 18.6% Step Time Lambda 14498500 289970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11953e+03 1.24328e+04 2.96496e+01 7.18983e+01 -9.15516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50197e+04 -1.51972e+04 -1.26114e+05 3.11591e+04 -9.49554e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 -2.62515e+01 2.04784e-04 DD step 14498999 load imb.: force 21.4% Step Time Lambda 14499000 289980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24209e+03 1.20779e+04 2.83597e+01 6.48522e+01 -9.19462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47596e+04 -1.52565e+04 -1.26549e+05 3.17661e+04 -9.47830e+04 Temperature Pressure (bar) Constr. rmsd 3.03858e+02 9.17355e+01 2.09550e-04 DD step 14499499 load imb.: force 17.8% Step Time Lambda 14499500 289990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16331e+03 1.22378e+04 3.13147e+01 5.63972e+01 -9.13503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48196e+04 -1.51255e+04 -1.25807e+05 3.13609e+04 -9.44458e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 -2.67763e+01 1.99970e-04 DD step 14499999 load imb.: force 22.1% Step Time Lambda 14500000 290000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91123e+03 1.25663e+04 2.77515e+01 5.79035e+01 -9.06359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52959e+04 -1.52617e+04 -1.25630e+05 3.11366e+04 -9.44938e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 -4.52278e+00 1.83385e-04 DD step 14500499 load imb.: force 19.3% Step Time Lambda 14500500 290010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02501e+03 1.23211e+04 2.82164e+01 6.19609e+01 -9.15122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51307e+04 -1.53196e+04 -1.26526e+05 3.16777e+04 -9.48485e+04 Temperature Pressure (bar) Constr. rmsd 3.03013e+02 -6.74428e+01 2.09076e-04 DD step 14500999 load imb.: force 19.3% Step Time Lambda 14501000 290020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88966e+03 1.23262e+04 3.33160e+01 9.10309e+01 -9.17135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48139e+04 -1.53194e+04 -1.26507e+05 3.14457e+04 -9.50608e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 -4.97198e+01 1.97357e-04 DD step 14501499 load imb.: force 21.9% Step Time Lambda 14501500 290030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92214e+03 1.23295e+04 2.42636e+01 8.10979e+01 -9.10504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53520e+04 -1.52865e+04 -1.26332e+05 3.17526e+04 -9.45793e+04 Temperature Pressure (bar) Constr. rmsd 3.03729e+02 -4.59112e+01 2.05507e-04 DD step 14501999 load imb.: force 17.8% Step Time Lambda 14502000 290040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09232e+03 1.22784e+04 3.28089e+01 5.66716e+01 -9.14145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45277e+04 -1.52558e+04 -1.25738e+05 3.13332e+04 -9.44046e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 -4.73150e+00 1.97246e-04 DD step 14502499 load imb.: force 20.7% Step Time Lambda 14502500 290050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90895e+03 1.24399e+04 1.40359e+01 4.93055e+01 -9.13446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52087e+04 -1.54210e+04 -1.26562e+05 3.13411e+04 -9.52210e+04 Temperature Pressure (bar) Constr. rmsd 2.99793e+02 -1.50989e+01 2.06383e-04 DD step 14502999 load imb.: force 22.2% Step Time Lambda 14503000 290060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87978e+03 1.22895e+04 4.16856e+01 4.66919e+01 -9.15843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44318e+04 -1.51373e+04 -1.25896e+05 3.14871e+04 -9.44087e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 3.61668e+01 2.18063e-04 DD step 14503499 load imb.: force 19.5% Step Time Lambda 14503500 290070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09869e+03 1.24225e+04 2.84632e+01 5.79576e+01 -9.12665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48142e+04 -1.53889e+04 -1.25862e+05 3.15465e+04 -9.43155e+04 Temperature Pressure (bar) Constr. rmsd 3.01757e+02 -3.45698e+01 2.05830e-04 DD step 14503999 load imb.: force 23.0% Step Time Lambda 14504000 290080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15574e+03 1.22695e+04 2.02301e+01 5.74545e+01 -9.13157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49315e+04 -1.52215e+04 -1.25966e+05 3.12282e+04 -9.47376e+04 Temperature Pressure (bar) Constr. rmsd 2.98713e+02 4.17114e+01 1.97104e-04 DD step 14504499 load imb.: force 19.5% Step Time Lambda 14504500 290090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96529e+03 1.23646e+04 2.40629e+01 5.94202e+01 -9.12809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48552e+04 -1.52689e+04 -1.25992e+05 3.13114e+04 -9.46802e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 7.66656e+01 2.01674e-04 DD step 14504999 load imb.: force 16.5% Step Time Lambda 14505000 290100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22754e+03 1.23817e+04 3.41169e+01 4.89471e+01 -9.15305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43891e+04 -1.53436e+04 -1.25571e+05 3.13207e+04 -9.42502e+04 Temperature Pressure (bar) Constr. rmsd 2.99598e+02 2.98635e+01 1.96126e-04 DD step 14505499 load imb.: force 18.3% Step Time Lambda 14505500 290110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00060e+03 1.21265e+04 2.26244e+01 6.57296e+01 -9.12570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49510e+04 -1.50685e+04 -1.26061e+05 3.13825e+04 -9.46784e+04 Temperature Pressure (bar) Constr. rmsd 3.00189e+02 1.09293e+02 2.01958e-04 DD step 14505999 load imb.: force 18.4% Step Time Lambda 14506000 290120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17164e+03 1.21936e+04 2.41073e+01 6.41209e+01 -9.06255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46258e+04 -1.50981e+04 -1.24896e+05 3.12977e+04 -9.35983e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 2.55990e+01 2.01024e-04 DD step 14506499 load imb.: force 19.8% Step Time Lambda 14506500 290130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15131e+03 1.23722e+04 2.31361e+01 5.07526e+01 -9.08639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56969e+04 -1.53067e+04 -1.26270e+05 3.10682e+04 -9.52019e+04 Temperature Pressure (bar) Constr. rmsd 2.97183e+02 4.82781e+01 1.91903e-04 DD step 14506999 load imb.: force 18.0% Step Time Lambda 14507000 290140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20396e+03 1.25330e+04 3.38689e+01 6.34803e+01 -9.08937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57186e+04 -1.55155e+04 -1.26293e+05 3.15037e+04 -9.47897e+04 Temperature Pressure (bar) Constr. rmsd 3.01348e+02 1.14594e+02 1.98982e-04 DD step 14507499 load imb.: force 18.8% Step Time Lambda 14507500 290150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11528e+03 1.22308e+04 2.98197e+01 6.16305e+01 -9.09944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46309e+04 -1.53030e+04 -1.25491e+05 3.14281e+04 -9.40626e+04 Temperature Pressure (bar) Constr. rmsd 3.00625e+02 1.14876e+01 1.97145e-04 DD step 14507999 load imb.: force 17.9% Step Time Lambda 14508000 290160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19341e+03 1.24340e+04 2.44212e+01 7.83626e+01 -9.17033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47654e+04 -1.54364e+04 -1.26175e+05 3.08422e+04 -9.53326e+04 Temperature Pressure (bar) Constr. rmsd 2.95020e+02 -4.62124e+01 1.86838e-04 DD step 14508499 load imb.: force 17.4% Step Time Lambda 14508500 290170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99531e+03 1.21401e+04 2.63987e+01 6.26247e+01 -9.08607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44099e+04 -1.51469e+04 -1.25193e+05 3.15315e+04 -9.36615e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 4.01192e+01 1.99399e-04 DD step 14508999 load imb.: force 17.3% Step Time Lambda 14509000 290180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07451e+03 1.21944e+04 3.47392e+01 7.23729e+01 -9.14509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49812e+04 -1.52867e+04 -1.26343e+05 3.13823e+04 -9.49604e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 2.37006e+01 2.03360e-04 DD step 14509499 load imb.: force 20.1% Step Time Lambda 14509500 290190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13007e+03 1.22803e+04 4.73306e+01 5.06190e+01 -9.09218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56413e+04 -1.53427e+04 -1.26397e+05 3.11715e+04 -9.52259e+04 Temperature Pressure (bar) Constr. rmsd 2.98170e+02 3.32210e+01 2.04023e-04 DD step 14509999 load imb.: force 20.1% Step Time Lambda 14510000 290200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13994e+03 1.22348e+04 3.72584e+01 5.24320e+01 -9.14454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51624e+04 -1.51912e+04 -1.26334e+05 3.14209e+04 -9.49136e+04 Temperature Pressure (bar) Constr. rmsd 3.00556e+02 -2.37014e+01 1.96407e-04 DD step 14510499 load imb.: force 17.6% Step Time Lambda 14510500 290210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07383e+03 1.23795e+04 3.57742e+01 6.43680e+01 -9.14647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50489e+04 -1.53938e+04 -1.26354e+05 3.11616e+04 -9.51924e+04 Temperature Pressure (bar) Constr. rmsd 2.98076e+02 5.73476e+01 2.00431e-04 DD step 14510999 load imb.: force 19.3% Step Time Lambda 14511000 290220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10513e+03 1.25316e+04 2.67183e+01 5.32469e+01 -9.08772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53509e+04 -1.53665e+04 -1.25878e+05 3.11550e+04 -9.47230e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 -4.42766e+00 1.87267e-04 DD step 14511499 load imb.: force 19.0% Step Time Lambda 14511500 290230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92362e+03 1.22863e+04 2.23545e+01 7.47546e+01 -9.14521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49248e+04 -1.52435e+04 -1.26313e+05 3.10680e+04 -9.52452e+04 Temperature Pressure (bar) Constr. rmsd 2.97180e+02 9.68184e+01 1.88006e-04 DD step 14511999 load imb.: force 18.2% Step Time Lambda 14512000 290240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04079e+03 1.22584e+04 2.38356e+01 6.08549e+01 -9.12965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46291e+04 -1.51506e+04 -1.25692e+05 3.10444e+04 -9.46480e+04 Temperature Pressure (bar) Constr. rmsd 2.96954e+02 -6.56235e+01 1.89604e-04 DD step 14512499 load imb.: force 16.1% Step Time Lambda 14512500 290250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25755e+03 1.21686e+04 2.57222e+01 6.57276e+01 -9.13155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50907e+04 -1.52261e+04 -1.26115e+05 3.15113e+04 -9.46033e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 -4.91509e+00 2.00690e-04 DD step 14512999 load imb.: force 17.3% Step Time Lambda 14513000 290260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11311e+03 1.24201e+04 2.33597e+01 6.13519e+01 -9.12991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50847e+04 -1.54428e+04 -1.26209e+05 3.13228e+04 -9.48859e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 6.95049e+01 1.96295e-04 DD step 14513499 load imb.: force 20.2% Step Time Lambda 14513500 290270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36917e+03 1.22095e+04 3.99891e+01 6.65052e+01 -9.10944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47390e+04 -1.53313e+04 -1.25480e+05 3.08159e+04 -9.46637e+04 Temperature Pressure (bar) Constr. rmsd 2.94769e+02 -1.71553e+01 1.97732e-04 DD step 14513999 load imb.: force 21.7% Step Time Lambda 14514000 290280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19721e+03 1.24825e+04 3.88850e+01 4.78826e+01 -9.11111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52762e+04 -1.55536e+04 -1.26174e+05 3.13946e+04 -9.47798e+04 Temperature Pressure (bar) Constr. rmsd 3.00304e+02 -2.71047e+01 1.90884e-04 DD step 14514499 load imb.: force 17.2% Step Time Lambda 14514500 290290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04814e+03 1.23173e+04 3.87862e+01 7.20507e+01 -9.12270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47445e+04 -1.52667e+04 -1.25762e+05 3.09888e+04 -9.47732e+04 Temperature Pressure (bar) Constr. rmsd 2.96423e+02 -5.28043e+01 2.02731e-04 DD step 14514999 load imb.: force 20.9% Step Time Lambda 14515000 290300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24277e+03 1.21448e+04 3.27263e+01 8.58213e+01 -9.17224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42509e+04 -1.53565e+04 -1.25824e+05 3.16882e+04 -9.41354e+04 Temperature Pressure (bar) Constr. rmsd 3.03113e+02 8.45881e+00 1.95226e-04 DD step 14515499 load imb.: force 18.9% Step Time Lambda 14515500 290310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08880e+03 1.23248e+04 1.76759e+01 5.65642e+01 -9.07398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.61158e+04 -1.54569e+04 -1.26825e+05 3.15148e+04 -9.53099e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 4.37788e+01 2.05936e-04 DD step 14515999 load imb.: force 18.8% Step Time Lambda 14516000 290320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16623e+03 1.25015e+04 3.85611e+01 7.87343e+01 -9.13846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55299e+04 -1.53956e+04 -1.26525e+05 3.14512e+04 -9.50739e+04 Temperature Pressure (bar) Constr. rmsd 3.00846e+02 -3.49670e+01 2.01348e-04 DD step 14516499 load imb.: force 18.5% Step Time Lambda 14516500 290330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14265e+03 1.21616e+04 3.56716e+01 5.84410e+01 -9.11838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44608e+04 -1.51953e+04 -1.25442e+05 3.15487e+04 -9.38929e+04 Temperature Pressure (bar) Constr. rmsd 3.01778e+02 3.02062e+01 2.02684e-04 DD step 14516999 load imb.: force 19.1% Step Time Lambda 14517000 290340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77906e+03 1.24366e+04 3.55098e+01 4.01482e+01 -9.08469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47739e+04 -1.51902e+04 -1.25520e+05 3.11898e+04 -9.43299e+04 Temperature Pressure (bar) Constr. rmsd 2.98345e+02 -3.59409e+01 1.94320e-04 DD step 14517499 load imb.: force 22.9% Step Time Lambda 14517500 290350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15845e+03 1.22376e+04 2.08956e+01 4.66649e+01 -9.13219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47908e+04 -1.52326e+04 -1.25882e+05 3.16015e+04 -9.42801e+04 Temperature Pressure (bar) Constr. rmsd 3.02283e+02 7.51138e+01 2.04050e-04 DD step 14517999 load imb.: force 19.2% Step Time Lambda 14518000 290360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00636e+03 1.23160e+04 4.79141e+01 7.09140e+01 -9.09192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46920e+04 -1.51426e+04 -1.25313e+05 3.09756e+04 -9.43370e+04 Temperature Pressure (bar) Constr. rmsd 2.96297e+02 -6.23345e+01 1.88065e-04 DD step 14518499 load imb.: force 20.7% Step Time Lambda 14518500 290370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96611e+03 1.25360e+04 3.50379e+01 6.87506e+01 -9.10566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50848e+04 -1.53325e+04 -1.25868e+05 3.16599e+04 -9.42081e+04 Temperature Pressure (bar) Constr. rmsd 3.02842e+02 -1.97444e+01 1.96181e-04 DD step 14518999 load imb.: force 21.8% Step Time Lambda 14519000 290380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06541e+03 1.22378e+04 3.52545e+01 4.75398e+01 -9.06443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47393e+04 -1.52650e+04 -1.25263e+05 3.13401e+04 -9.39224e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 2.45271e+01 2.01682e-04 DD step 14519499 load imb.: force 20.4% Step Time Lambda 14519500 290390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13123e+03 1.20706e+04 3.83753e+01 5.27766e+01 -9.13140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50688e+04 -1.52329e+04 -1.26323e+05 3.16108e+04 -9.47120e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 8.42163e+01 2.09788e-04 DD step 14519999 load imb.: force 18.6% Step Time Lambda 14520000 290400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06453e+03 1.23943e+04 2.61798e+01 6.18271e+01 -9.12582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50097e+04 -1.53993e+04 -1.26120e+05 3.12396e+04 -9.48807e+04 Temperature Pressure (bar) Constr. rmsd 2.98822e+02 3.81398e+01 2.01581e-04 DD step 14520499 load imb.: force 17.7% Step Time Lambda 14520500 290410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17985e+03 1.21948e+04 3.25981e+01 6.21134e+01 -9.07366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45382e+04 -1.52204e+04 -1.25026e+05 3.12630e+04 -9.37629e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 -1.63852e+01 1.98328e-04 DD step 14520999 load imb.: force 21.4% Step Time Lambda 14521000 290420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03082e+03 1.22232e+04 2.79356e+01 5.26375e+01 -9.13398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50545e+04 -1.52820e+04 -1.26342e+05 3.13511e+04 -9.49905e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 2.47394e+01 1.93304e-04 DD step 14521499 load imb.: force 19.2% Step Time Lambda 14521500 290430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17313e+03 1.20993e+04 3.43409e+01 7.97764e+01 -9.12927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49262e+04 -1.51150e+04 -1.25947e+05 3.15426e+04 -9.44047e+04 Temperature Pressure (bar) Constr. rmsd 3.01721e+02 2.39779e+01 1.83507e-04 DD step 14521999 load imb.: force 20.4% Step Time Lambda 14522000 290440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15350e+03 1.22538e+04 4.99534e+01 4.08612e+01 -9.16903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48560e+04 -1.53432e+04 -1.26391e+05 3.19203e+04 -9.44711e+04 Temperature Pressure (bar) Constr. rmsd 3.05334e+02 -1.88190e+01 2.04697e-04 DD step 14522499 load imb.: force 17.0% Step Time Lambda 14522500 290450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14775e+03 1.22144e+04 4.47311e+01 6.90184e+01 -9.15436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44271e+04 -1.52226e+04 -1.25717e+05 3.14700e+04 -9.42475e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 9.59149e+00 2.00811e-04 DD step 14522999 load imb.: force 19.3% Step Time Lambda 14523000 290460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85529e+03 1.21479e+04 5.72739e+01 6.07804e+01 -9.09013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49608e+04 -1.51581e+04 -1.25899e+05 3.10454e+04 -9.48535e+04 Temperature Pressure (bar) Constr. rmsd 2.96965e+02 1.77175e+01 1.89943e-04 DD step 14523499 load imb.: force 20.4% Step Time Lambda 14523500 290470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88078e+03 1.23562e+04 4.40480e+01 6.99396e+01 -9.12174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46208e+04 -1.52499e+04 -1.25737e+05 3.14489e+04 -9.42881e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 -6.79685e+01 2.00151e-04 DD step 14523999 load imb.: force 16.2% Step Time Lambda 14524000 290480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89010e+03 1.20681e+04 3.30263e+01 6.88211e+01 -9.05820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49873e+04 -1.51340e+04 -1.25643e+05 3.10079e+04 -9.46352e+04 Temperature Pressure (bar) Constr. rmsd 2.96606e+02 3.42620e+01 1.94199e-04 DD step 14524499 load imb.: force 21.4% Step Time Lambda 14524500 290490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16329e+03 1.22550e+04 4.53546e+01 3.94717e+01 -9.15119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46427e+04 -1.52635e+04 -1.25915e+05 3.12371e+04 -9.46778e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 -5.44919e+00 2.05818e-04 DD step 14524999 load imb.: force 18.0% Step Time Lambda 14525000 290500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26150e+03 1.23001e+04 4.75336e+01 8.08099e+01 -9.06714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49932e+04 -1.53188e+04 -1.25294e+05 3.09981e+04 -9.42955e+04 Temperature Pressure (bar) Constr. rmsd 2.96512e+02 1.02814e+01 2.00905e-04 DD step 14525499 load imb.: force 21.4% Step Time Lambda 14525500 290510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94083e+03 1.23687e+04 3.92018e+01 6.30385e+01 -9.10170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48073e+04 -1.51376e+04 -1.25550e+05 3.15773e+04 -9.39728e+04 Temperature Pressure (bar) Constr. rmsd 3.02052e+02 5.76193e+01 2.08813e-04 DD step 14525999 load imb.: force 17.2% Step Time Lambda 14526000 290520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06711e+03 1.21624e+04 3.38998e+01 9.47848e+01 -9.14393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47889e+04 -1.50480e+04 -1.25918e+05 3.15770e+04 -9.43410e+04 Temperature Pressure (bar) Constr. rmsd 3.02050e+02 1.11902e+01 1.94520e-04 DD step 14526499 load imb.: force 20.6% Step Time Lambda 14526500 290530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09572e+03 1.25127e+04 3.58358e+01 5.69541e+01 -9.03427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53776e+04 -1.53445e+04 -1.25364e+05 3.11385e+04 -9.42250e+04 Temperature Pressure (bar) Constr. rmsd 2.97855e+02 1.77510e+02 1.95629e-04 DD step 14526999 load imb.: force 19.7% Step Time Lambda 14527000 290540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11289e+03 1.20925e+04 2.61206e+01 4.41908e+01 -9.15504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46821e+04 -1.51929e+04 -1.26150e+05 3.10694e+04 -9.50804e+04 Temperature Pressure (bar) Constr. rmsd 2.97194e+02 8.63851e+01 1.95144e-04 DD step 14527499 load imb.: force 18.2% Step Time Lambda 14527500 290550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97521e+03 1.22276e+04 3.15174e+01 5.41072e+01 -9.14436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45468e+04 -1.51242e+04 -1.25826e+05 3.16838e+04 -9.41424e+04 Temperature Pressure (bar) Constr. rmsd 3.03071e+02 -7.50621e+01 1.95604e-04 DD step 14527999 load imb.: force 20.1% Step Time Lambda 14528000 290560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91483e+03 1.22773e+04 4.59904e+01 7.81508e+01 -9.09676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43811e+04 -1.50829e+04 -1.25115e+05 3.09944e+04 -9.41209e+04 Temperature Pressure (bar) Constr. rmsd 2.96476e+02 -1.01481e+01 1.96155e-04 DD step 14528499 load imb.: force 18.8% Step Time Lambda 14528500 290570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00336e+03 1.24594e+04 4.72308e+01 5.31018e+01 -9.10782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47020e+04 -1.54369e+04 -1.25654e+05 3.13771e+04 -9.42768e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 -6.65020e+01 1.94201e-04 DD step 14528999 load imb.: force 18.6% Step Time Lambda 14529000 290580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00065e+03 1.21270e+04 4.15678e+01 4.88159e+01 -9.11606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49159e+04 -1.50742e+04 -1.25933e+05 3.12579e+04 -9.46748e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 -3.06292e+00 2.06059e-04 DD step 14529499 load imb.: force 19.4% Step Time Lambda 14529500 290590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14024e+03 1.22044e+04 3.61105e+01 5.98508e+01 -9.15051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44878e+04 -1.52309e+04 -1.25783e+05 3.13801e+04 -9.44032e+04 Temperature Pressure (bar) Constr. rmsd 3.00166e+02 1.76983e+01 1.94217e-04 DD step 14529999 load imb.: force 20.8% Step Time Lambda 14530000 290600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05705e+03 1.22664e+04 2.04549e+01 5.88732e+01 -9.08592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49339e+04 -1.52907e+04 -1.25681e+05 3.14723e+04 -9.42087e+04 Temperature Pressure (bar) Constr. rmsd 3.01048e+02 -4.77334e+01 1.86583e-04 DD step 14530499 load imb.: force 16.6% Step Time Lambda 14530500 290610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06777e+03 1.23004e+04 2.55965e+01 5.29616e+01 -9.12123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55697e+04 -1.53391e+04 -1.26674e+05 3.12845e+04 -9.53897e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 3.27303e+01 2.08712e-04 DD step 14530999 load imb.: force 20.1% Step Time Lambda 14531000 290620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09416e+03 1.23999e+04 4.75815e+01 6.24915e+01 -9.12336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49854e+04 -1.53470e+04 -1.25962e+05 3.14745e+04 -9.44874e+04 Temperature Pressure (bar) Constr. rmsd 3.01069e+02 -1.27024e+01 1.99009e-04 DD step 14531499 load imb.: force 19.7% Step Time Lambda 14531500 290630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15669e+03 1.21746e+04 3.47335e+01 6.79430e+01 -9.12767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44077e+04 -1.52750e+04 -1.25525e+05 3.15467e+04 -9.39788e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 -5.59384e+01 1.94574e-04 DD step 14531999 load imb.: force 16.5% Step Time Lambda 14532000 290640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03294e+03 1.24419e+04 2.10586e+01 5.09314e+01 -9.12905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54339e+04 -1.53914e+04 -1.26569e+05 3.15702e+04 -9.49988e+04 Temperature Pressure (bar) Constr. rmsd 3.01984e+02 -3.11762e+01 1.89686e-04 DD step 14532499 load imb.: force 18.6% Step Time Lambda 14532500 290650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04697e+03 1.24177e+04 4.89726e+01 3.41429e+01 -9.08606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53257e+04 -1.53233e+04 -1.25962e+05 3.13626e+04 -9.45992e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 4.49210e+01 1.97590e-04 DD step 14532999 load imb.: force 18.1% Step Time Lambda 14533000 290660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07555e+03 1.23838e+04 3.74098e+01 6.62932e+01 -9.10842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50609e+04 -1.53621e+04 -1.25944e+05 3.15272e+04 -9.44171e+04 Temperature Pressure (bar) Constr. rmsd 3.01573e+02 5.80508e+00 1.98378e-04 DD step 14533499 load imb.: force 19.5% Step Time Lambda 14533500 290670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95128e+03 1.24123e+04 3.24008e+01 5.05087e+01 -9.12163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52696e+04 -1.52938e+04 -1.26333e+05 3.13416e+04 -9.49915e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 -9.74539e+01 1.97172e-04 DD step 14533999 load imb.: force 17.9% Step Time Lambda 14534000 290680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99284e+03 1.24227e+04 3.26704e+01 5.65644e+01 -9.09884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52284e+04 -1.52846e+04 -1.25997e+05 3.11172e+04 -9.48793e+04 Temperature Pressure (bar) Constr. rmsd 2.97652e+02 -5.21702e+01 1.95795e-04 DD step 14534499 load imb.: force 21.8% Step Time Lambda 14534500 290690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14144e+03 1.24501e+04 3.61658e+01 5.17482e+01 -9.13061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47903e+04 -1.53513e+04 -1.25768e+05 3.20006e+04 -9.37676e+04 Temperature Pressure (bar) Constr. rmsd 3.06101e+02 -1.10441e+01 2.08740e-04 DD step 14534999 load imb.: force 20.4% Step Time Lambda 14535000 290700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13515e+03 1.24147e+04 2.76725e+01 5.69980e+01 -9.11359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50784e+04 -1.54013e+04 -1.25981e+05 3.17541e+04 -9.42270e+04 Temperature Pressure (bar) Constr. rmsd 3.03743e+02 1.02088e+02 1.95399e-04 DD step 14535499 load imb.: force 19.6% Step Time Lambda 14535500 290710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09489e+03 1.23286e+04 2.93284e+01 6.68279e+01 -9.09846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53023e+04 -1.53144e+04 -1.26082e+05 3.15856e+04 -9.44960e+04 Temperature Pressure (bar) Constr. rmsd 3.02132e+02 4.69111e+01 1.93953e-04 DD step 14535999 load imb.: force 19.0% Step Time Lambda 14536000 290720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01768e+03 1.22387e+04 2.30005e+01 6.77939e+01 -9.14228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51959e+04 -1.53147e+04 -1.26586e+05 3.15143e+04 -9.50719e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 2.99804e+01 1.94203e-04 DD step 14536499 load imb.: force 17.9% Step Time Lambda 14536500 290730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89925e+03 1.20501e+04 3.71340e+01 6.91351e+01 -9.12307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37146e+04 -1.49494e+04 -1.24839e+05 3.13553e+04 -9.34838e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 -6.33154e+01 2.03447e-04 DD step 14536999 load imb.: force 19.4% Step Time Lambda 14537000 290740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11743e+03 1.22870e+04 4.03383e+01 4.65311e+01 -9.11677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46045e+04 -1.52824e+04 -1.25563e+05 3.16227e+04 -9.39406e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 1.61104e+01 1.93895e-04 DD step 14537499 load imb.: force 18.2% Step Time Lambda 14537500 290750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17631e+03 1.24000e+04 5.72492e+01 6.15497e+01 -9.10287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51486e+04 -1.53756e+04 -1.25858e+05 3.12545e+04 -9.46034e+04 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 -9.12766e+01 1.82948e-04 DD step 14537999 load imb.: force 17.6% Step Time Lambda 14538000 290760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94318e+03 1.24758e+04 2.88327e+01 6.71900e+01 -9.11439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45642e+04 -1.52302e+04 -1.25423e+05 3.09354e+04 -9.44880e+04 Temperature Pressure (bar) Constr. rmsd 2.95912e+02 -1.82647e+02 1.91507e-04 DD step 14538499 load imb.: force 20.7% Step Time Lambda 14538500 290770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00386e+03 1.22671e+04 2.91527e+01 4.83364e+01 -9.11806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47391e+04 -1.51976e+04 -1.25769e+05 3.16414e+04 -9.41274e+04 Temperature Pressure (bar) Constr. rmsd 3.02665e+02 -2.07425e+01 2.04953e-04 DD step 14538999 load imb.: force 20.4% Step Time Lambda 14539000 290780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92103e+03 1.23767e+04 3.54721e+01 5.94416e+01 -9.12247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50673e+04 -1.52556e+04 -1.26155e+05 3.15475e+04 -9.46074e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 -2.91597e+01 1.90741e-04 DD step 14539499 load imb.: force 21.4% Step Time Lambda 14539500 290790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95935e+03 1.24617e+04 2.70660e+01 7.65692e+01 -9.07409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51632e+04 -1.53584e+04 -1.25738e+05 3.16198e+04 -9.41181e+04 Temperature Pressure (bar) Constr. rmsd 3.02459e+02 1.14752e+01 2.06834e-04 DD step 14539999 load imb.: force 17.4% Step Time Lambda 14540000 290800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98293e+03 1.23133e+04 1.46278e+01 5.63396e+01 -9.09062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50071e+04 -1.52171e+04 -1.25763e+05 3.12908e+04 -9.44723e+04 Temperature Pressure (bar) Constr. rmsd 2.99312e+02 -6.21521e+01 1.91348e-04 DD step 14540499 load imb.: force 23.1% Step Time Lambda 14540500 290810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28138e+03 1.21335e+04 2.25719e+01 5.94970e+01 -9.13751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49770e+04 -1.53721e+04 -1.26227e+05 3.16981e+04 -9.45291e+04 Temperature Pressure (bar) Constr. rmsd 3.03208e+02 -2.93107e+01 1.89092e-04 DD step 14540999 load imb.: force 20.7% Step Time Lambda 14541000 290820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11159e+03 1.22575e+04 1.57696e+01 5.40029e+01 -9.15156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45578e+04 -1.51908e+04 -1.25825e+05 3.11969e+04 -9.46284e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 8.31074e+00 2.00482e-04 DD step 14541499 load imb.: force 20.1% Step Time Lambda 14541500 290830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25315e+03 1.22175e+04 2.96598e+01 6.60142e+01 -9.09055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45632e+04 -1.52465e+04 -1.25149e+05 3.12123e+04 -9.39366e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 2.88731e+01 1.94590e-04 DD step 14541999 load imb.: force 20.4% Step Time Lambda 14542000 290840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01759e+03 1.22605e+04 1.74172e+01 8.04575e+01 -9.06623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46231e+04 -1.52860e+04 -1.25195e+05 3.17483e+04 -9.34471e+04 Temperature Pressure (bar) Constr. rmsd 3.03688e+02 2.27287e+01 2.08115e-04 DD step 14542499 load imb.: force 19.8% Step Time Lambda 14542500 290850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16252e+03 1.20033e+04 3.40158e+01 7.03892e+01 -9.06245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49659e+04 -1.52229e+04 -1.25543e+05 3.10515e+04 -9.44915e+04 Temperature Pressure (bar) Constr. rmsd 2.97022e+02 6.62526e+00 1.90872e-04 DD step 14542999 load imb.: force 18.9% Step Time Lambda 14543000 290860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24418e+03 1.22972e+04 3.85075e+01 5.74481e+01 -9.07547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55103e+04 -1.54324e+04 -1.26060e+05 3.13593e+04 -9.47007e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 -3.13124e+01 1.95233e-04 DD step 14543499 load imb.: force 20.5% Step Time Lambda 14543500 290870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05708e+03 1.23188e+04 3.68304e+01 9.40595e+01 -9.08139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48808e+04 -1.53405e+04 -1.25528e+05 3.12526e+04 -9.42757e+04 Temperature Pressure (bar) Constr. rmsd 2.98947e+02 1.28580e+01 1.95112e-04 DD step 14543999 load imb.: force 16.7% Step Time Lambda 14544000 290880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15053e+03 1.22987e+04 3.67779e+01 6.37115e+01 -9.09465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48814e+04 -1.54165e+04 -1.25695e+05 3.14111e+04 -9.42836e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 -4.94737e+01 1.98013e-04 DD step 14544499 load imb.: force 18.3% Step Time Lambda 14544500 290890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11078e+03 1.21191e+04 4.68443e+01 4.60919e+01 -9.08668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46836e+04 -1.51010e+04 -1.25329e+05 3.11323e+04 -9.41964e+04 Temperature Pressure (bar) Constr. rmsd 2.97796e+02 2.10964e+01 1.94909e-04 DD step 14544999 load imb.: force 18.3% Step Time Lambda 14545000 290900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15366e+03 1.22687e+04 2.83292e+01 1.01165e+02 -9.11336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52476e+04 -1.52044e+04 -1.26034e+05 3.10041e+04 -9.50298e+04 Temperature Pressure (bar) Constr. rmsd 2.96569e+02 -1.65843e+01 1.80505e-04 DD step 14545499 load imb.: force 18.4% Step Time Lambda 14545500 290910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22002e+03 1.23592e+04 3.06171e+01 4.38344e+01 -9.15089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48811e+04 -1.52848e+04 -1.26021e+05 3.10139e+04 -9.50072e+04 Temperature Pressure (bar) Constr. rmsd 2.96663e+02 -2.76868e+00 1.96209e-04 DD step 14545999 load imb.: force 18.8% Step Time Lambda 14546000 290920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02164e+03 1.23362e+04 3.05993e+01 6.95480e+01 -9.10609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53360e+04 -1.52823e+04 -1.26221e+05 3.16420e+04 -9.45792e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 6.86644e+01 2.04371e-04 DD step 14546499 load imb.: force 21.5% Step Time Lambda 14546500 290930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15239e+03 1.23658e+04 3.13546e+01 7.89104e+01 -9.12985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52899e+04 -1.52973e+04 -1.26257e+05 3.16986e+04 -9.45587e+04 Temperature Pressure (bar) Constr. rmsd 3.03212e+02 -7.09297e+01 2.00506e-04 DD step 14546999 load imb.: force 21.6% Step Time Lambda 14547000 290940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05957e+03 1.23169e+04 4.12577e+01 6.58824e+01 -9.14962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49683e+04 -1.53109e+04 -1.26292e+05 3.09318e+04 -9.53600e+04 Temperature Pressure (bar) Constr. rmsd 2.95878e+02 -5.62720e+01 1.89568e-04 DD step 14547499 load imb.: force 20.9% Step Time Lambda 14547500 290950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08763e+03 1.20435e+04 4.99873e+01 5.99861e+01 -9.15681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41091e+04 -1.50519e+04 -1.25488e+05 3.12343e+04 -9.42537e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 -5.67960e+01 1.96853e-04 DD step 14547999 load imb.: force 18.9% Step Time Lambda 14548000 290960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04880e+03 1.21490e+04 3.44467e+01 7.49279e+01 -9.14002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41360e+04 -1.51336e+04 -1.25363e+05 3.10828e+04 -9.42798e+04 Temperature Pressure (bar) Constr. rmsd 2.97322e+02 -9.41723e+01 1.93114e-04 DD step 14548499 load imb.: force 21.1% Step Time Lambda 14548500 290970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01807e+03 1.23823e+04 3.42353e+01 5.67938e+01 -9.15479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52111e+04 -1.54206e+04 -1.26688e+05 3.18857e+04 -9.48025e+04 Temperature Pressure (bar) Constr. rmsd 3.05002e+02 -9.67059e+01 1.94647e-04 DD step 14548999 load imb.: force 22.5% Step Time Lambda 14549000 290980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17386e+03 1.20286e+04 2.97724e+01 6.24532e+01 -9.15719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41060e+04 -1.51148e+04 -1.25498e+05 3.13711e+04 -9.41269e+04 Temperature Pressure (bar) Constr. rmsd 3.00080e+02 1.89986e+01 1.91091e-04 DD step 14549499 load imb.: force 18.1% Step Time Lambda 14549500 290990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95391e+03 1.23244e+04 3.00906e+01 4.77007e+01 -9.07888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50985e+04 -1.52692e+04 -1.25800e+05 3.14061e+04 -9.43943e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 -7.47419e-01 1.86939e-04 DD step 14549999 load imb.: force 18.6% Step Time Lambda 14550000 291000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10874e+03 1.23278e+04 4.30208e+01 9.38388e+01 -9.13187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53099e+04 -1.52470e+04 -1.26302e+05 3.10951e+04 -9.52072e+04 Temperature Pressure (bar) Constr. rmsd 2.97439e+02 2.62877e+01 2.01225e-04 DD step 14550499 load imb.: force 19.9% Step Time Lambda 14550500 291010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13329e+03 1.21806e+04 4.11393e+01 6.03277e+01 -9.16645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51172e+04 -1.54588e+04 -1.26825e+05 3.08632e+04 -9.59620e+04 Temperature Pressure (bar) Constr. rmsd 2.95221e+02 -9.14106e+00 1.83159e-04 DD step 14550999 load imb.: force 20.2% Step Time Lambda 14551000 291020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19962e+03 1.23277e+04 3.94897e+01 6.74447e+01 -9.07493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59813e+04 -1.54272e+04 -1.26524e+05 3.14604e+04 -9.50631e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 1.18223e+02 1.99304e-04 DD step 14551499 load imb.: force 22.7% Step Time Lambda 14551500 291030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06649e+03 1.22339e+04 3.17528e+01 5.68195e+01 -9.08445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51477e+04 -1.53691e+04 -1.25972e+05 3.11904e+04 -9.47821e+04 Temperature Pressure (bar) Constr. rmsd 2.98351e+02 7.72548e+00 1.93899e-04 DD step 14551999 load imb.: force 19.1% Step Time Lambda 14552000 291040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23390e+03 1.23218e+04 2.32347e+01 6.87243e+01 -9.05474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53398e+04 -1.54280e+04 -1.25668e+05 3.12859e+04 -9.43816e+04 Temperature Pressure (bar) Constr. rmsd 2.99264e+02 3.92684e+01 2.00892e-04 DD step 14552499 load imb.: force 22.9% Step Time Lambda 14552500 291050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03880e+03 1.23345e+04 4.22648e+01 6.27830e+01 -9.08941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47711e+04 -1.51827e+04 -1.25370e+05 3.12829e+04 -9.40867e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 -6.11695e+01 1.89301e-04 DD step 14552999 load imb.: force 18.9% Step Time Lambda 14553000 291060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12292e+03 1.21505e+04 3.45867e+01 4.23493e+01 -9.08833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44484e+04 -1.52954e+04 -1.25277e+05 3.14314e+04 -9.38453e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 7.57052e+01 1.89745e-04 DD step 14553499 load imb.: force 18.0% Step Time Lambda 14553500 291070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99665e+03 1.24612e+04 2.77166e+01 6.26195e+01 -9.16547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48772e+04 -1.53820e+04 -1.26366e+05 3.13727e+04 -9.49930e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 -2.05437e+01 1.97583e-04 DD step 14553999 load imb.: force 17.6% Step Time Lambda 14554000 291080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97665e+03 1.20215e+04 3.25180e+01 5.65279e+01 -9.08296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46083e+04 -1.51063e+04 -1.25457e+05 3.12841e+04 -9.41728e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 3.79306e+01 2.04309e-04 DD step 14554499 load imb.: force 18.1% Step Time Lambda 14554500 291090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03326e+03 1.21993e+04 2.68281e+01 5.96347e+01 -9.13662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45341e+04 -1.51946e+04 -1.25776e+05 3.15120e+04 -9.42640e+04 Temperature Pressure (bar) Constr. rmsd 3.01427e+02 8.74262e+00 2.03783e-04 DD step 14554999 load imb.: force 19.9% Step Time Lambda 14555000 291100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11617e+03 1.22697e+04 1.94394e+01 5.56387e+01 -9.16134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46881e+04 -1.52780e+04 -1.26119e+05 3.12839e+04 -9.48347e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 -6.63620e+00 1.98228e-04 DD step 14555499 load imb.: force 20.1% Step Time Lambda 14555500 291110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20078e+03 1.22608e+04 1.91246e+01 6.06161e+01 -9.08934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48802e+04 -1.52510e+04 -1.25483e+05 3.12564e+04 -9.42268e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 7.59433e+01 1.99523e-04 DD step 14555999 load imb.: force 17.6% Step Time Lambda 14556000 291120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04807e+03 1.22238e+04 2.19426e+01 4.92561e+01 -9.16254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46305e+04 -1.52684e+04 -1.26181e+05 3.11486e+04 -9.50326e+04 Temperature Pressure (bar) Constr. rmsd 2.97952e+02 3.60421e+01 2.04614e-04 DD step 14556499 load imb.: force 22.0% Step Time Lambda 14556500 291130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03246e+03 1.23092e+04 2.38129e+01 6.01584e+01 -9.12098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54662e+04 -1.52117e+04 -1.26462e+05 3.13744e+04 -9.50877e+04 Temperature Pressure (bar) Constr. rmsd 3.00112e+02 3.42185e+01 2.01981e-04 DD step 14556999 load imb.: force 21.4% Step Time Lambda 14557000 291140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99587e+03 1.23588e+04 1.87169e+01 7.15119e+01 -9.04727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48020e+04 -1.52168e+04 -1.25047e+05 3.14077e+04 -9.36389e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 8.07445e+00 1.89999e-04 DD step 14557499 load imb.: force 20.9% Step Time Lambda 14557500 291150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12954e+03 1.22685e+04 3.29149e+01 5.85756e+01 -9.10398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52471e+04 -1.53649e+04 -1.26162e+05 3.14557e+04 -9.47065e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 -7.49705e+00 1.92408e-04 DD step 14557999 load imb.: force 17.9% Step Time Lambda 14558000 291160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02127e+03 1.21567e+04 3.26199e+01 8.17114e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51420e+04 -1.52688e+04 -1.26309e+05 3.14556e+04 -9.48534e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 3.30694e+01 1.96117e-04 DD step 14558499 load imb.: force 21.1% Step Time Lambda 14558500 291170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01156e+03 1.22627e+04 3.43186e+01 5.61887e+01 -9.09423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49247e+04 -1.52564e+04 -1.25759e+05 3.12405e+04 -9.45182e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 6.53270e+01 1.98289e-04 DD step 14558999 load imb.: force 16.0% Step Time Lambda 14559000 291180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13988e+03 1.22858e+04 2.17699e+01 5.67463e+01 -9.09136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48668e+04 -1.53206e+04 -1.25597e+05 3.18847e+04 -9.37122e+04 Temperature Pressure (bar) Constr. rmsd 3.04993e+02 -1.04234e+01 1.94102e-04 DD step 14559499 load imb.: force 19.7% Step Time Lambda 14559500 291190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18569e+03 1.19533e+04 3.28315e+01 7.22709e+01 -9.12726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44015e+04 -1.51684e+04 -1.25598e+05 3.14988e+04 -9.40996e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 3.90166e+00 1.81466e-04 DD step 14559999 load imb.: force 17.7% Step Time Lambda 14560000 291200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96877e+03 1.21832e+04 2.54474e+01 6.66275e+01 -9.04016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49752e+04 -1.53554e+04 -1.25488e+05 3.12436e+04 -9.42446e+04 Temperature Pressure (bar) Constr. rmsd 2.98860e+02 3.81327e+01 1.85678e-04 DD step 14560499 load imb.: force 23.1% Step Time Lambda 14560500 291210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93692e+03 1.22051e+04 2.28323e+01 5.78265e+01 -9.16012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48992e+04 -1.51867e+04 -1.26464e+05 3.19994e+04 -9.44650e+04 Temperature Pressure (bar) Constr. rmsd 3.06090e+02 -5.01299e+01 2.05224e-04 DD step 14560999 load imb.: force 16.1% Step Time Lambda 14561000 291220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13007e+03 1.22297e+04 3.54521e+01 5.80806e+01 -9.09795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48636e+04 -1.52900e+04 -1.25680e+05 3.12086e+04 -9.44712e+04 Temperature Pressure (bar) Constr. rmsd 2.98526e+02 7.49758e+01 1.88779e-04 DD step 14561499 load imb.: force 19.3% Step Time Lambda 14561500 291230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08596e+03 1.22082e+04 3.03194e+01 6.75549e+01 -9.13225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48170e+04 -1.52643e+04 -1.26012e+05 3.13424e+04 -9.46694e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 -3.21071e+01 1.96599e-04 DD step 14561999 load imb.: force 21.7% Step Time Lambda 14562000 291240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11295e+03 1.21410e+04 4.22446e+01 5.53484e+01 -9.14164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40068e+04 -1.51895e+04 -1.25261e+05 3.13741e+04 -9.38870e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 -1.17503e+02 1.97611e-04 DD step 14562499 load imb.: force 17.7% Step Time Lambda 14562500 291250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03978e+03 1.21909e+04 3.86225e+01 5.76554e+01 -9.05428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49930e+04 -1.51877e+04 -1.25397e+05 3.14017e+04 -9.39949e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 3.39626e+01 1.90154e-04 DD step 14562999 load imb.: force 17.3% Step Time Lambda 14563000 291260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89493e+03 1.22136e+04 2.79956e+01 5.15287e+01 -9.14996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45884e+04 -1.52185e+04 -1.26118e+05 3.14142e+04 -9.47042e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 1.33378e+01 1.94921e-04 DD step 14563499 load imb.: force 17.8% Step Time Lambda 14563500 291270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99945e+03 1.21447e+04 3.49921e+01 5.79429e+01 -9.05982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45301e+04 -1.52367e+04 -1.25128e+05 3.14244e+04 -9.37035e+04 Temperature Pressure (bar) Constr. rmsd 3.00589e+02 -1.01842e+01 1.94516e-04 DD step 14563999 load imb.: force 20.0% Step Time Lambda 14564000 291280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02958e+03 1.22966e+04 4.57340e+01 8.66930e+01 -9.06232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46016e+04 -1.52874e+04 -1.25054e+05 3.12871e+04 -9.37664e+04 Temperature Pressure (bar) Constr. rmsd 2.99276e+02 -2.71857e+01 1.97956e-04 DD step 14564499 load imb.: force 22.7% Step Time Lambda 14564500 291290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19142e+03 1.23874e+04 2.82576e+01 8.65513e+01 -9.13271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47025e+04 -1.54236e+04 -1.25760e+05 3.16437e+04 -9.41159e+04 Temperature Pressure (bar) Constr. rmsd 3.02688e+02 -3.76637e+01 2.02358e-04 DD step 14564999 load imb.: force 18.9% Step Time Lambda 14565000 291300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97744e+03 1.19984e+04 3.63860e+01 7.23356e+01 -9.16472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41476e+04 -1.51544e+04 -1.25865e+05 3.12105e+04 -9.46541e+04 Temperature Pressure (bar) Constr. rmsd 2.98544e+02 -3.45147e+01 1.92780e-04 DD step 14565499 load imb.: force 20.1% Step Time Lambda 14565500 291310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04181e+03 1.23657e+04 4.49918e+01 5.72654e+01 -9.11119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50780e+04 -1.52300e+04 -1.25910e+05 3.15547e+04 -9.43555e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 5.21212e+01 1.94510e-04 DD step 14565999 load imb.: force 19.2% Step Time Lambda 14566000 291320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92442e+03 1.25782e+04 4.65577e+01 4.82321e+01 -9.12524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49419e+04 -1.53460e+04 -1.25943e+05 3.10197e+04 -9.49231e+04 Temperature Pressure (bar) Constr. rmsd 2.96718e+02 -8.99242e+01 1.97944e-04 DD step 14566499 load imb.: force 18.6% Step Time Lambda 14566500 291330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10397e+03 1.22388e+04 3.31527e+01 6.00408e+01 -9.08395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51601e+04 -1.51743e+04 -1.25738e+05 3.14796e+04 -9.42584e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 7.96282e+01 2.00691e-04 DD step 14566999 load imb.: force 17.6% Step Time Lambda 14567000 291340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15986e+03 1.20531e+04 4.65898e+01 6.80014e+01 -9.05585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47757e+04 -1.52032e+04 -1.25210e+05 3.18774e+04 -9.33325e+04 Temperature Pressure (bar) Constr. rmsd 3.04923e+02 7.58125e+01 2.00212e-04 DD step 14567499 load imb.: force 18.1% Step Time Lambda 14567500 291350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17719e+03 1.22793e+04 3.51092e+01 5.15814e+01 -9.09938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51861e+04 -1.52484e+04 -1.25885e+05 3.09139e+04 -9.49712e+04 Temperature Pressure (bar) Constr. rmsd 2.95707e+02 -9.05324e+00 1.97386e-04 DD step 14567999 load imb.: force 21.5% Step Time Lambda 14568000 291360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22991e+03 1.23171e+04 3.22397e+01 8.07281e+01 -9.10578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50995e+04 -1.53659e+04 -1.25863e+05 3.13925e+04 -9.44707e+04 Temperature Pressure (bar) Constr. rmsd 3.00285e+02 1.30397e+02 2.07620e-04 DD step 14568499 load imb.: force 17.8% Step Time Lambda 14568500 291370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20900e+03 1.21191e+04 4.34656e+01 7.46295e+01 -9.15533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46153e+04 -1.51172e+04 -1.25840e+05 3.11048e+04 -9.47347e+04 Temperature Pressure (bar) Constr. rmsd 2.97532e+02 -5.43159e+01 1.89129e-04 DD step 14568999 load imb.: force 18.6% Step Time Lambda 14569000 291380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31801e+03 1.20442e+04 4.35817e+01 4.42362e+01 -9.15272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48197e+04 -1.52773e+04 -1.26174e+05 3.10750e+04 -9.50992e+04 Temperature Pressure (bar) Constr. rmsd 2.97247e+02 -7.84063e+01 1.92482e-04 DD step 14569499 load imb.: force 18.4% Step Time Lambda 14569500 291390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20838e+03 1.22948e+04 3.26490e+01 6.26432e+01 -9.12216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46631e+04 -1.52456e+04 -1.25532e+05 3.06928e+04 -9.48389e+04 Temperature Pressure (bar) Constr. rmsd 2.93592e+02 -6.24054e+01 1.88523e-04 DD step 14569999 load imb.: force 17.6% Step Time Lambda 14570000 291400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24986e+03 1.22471e+04 5.19881e+01 6.42933e+01 -9.12389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44996e+04 -1.52848e+04 -1.25410e+05 3.14299e+04 -9.39800e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 -1.34219e+02 1.90672e-04 DD step 14570499 load imb.: force 21.6% Step Time Lambda 14570500 291410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12014e+03 1.22514e+04 4.36667e+01 3.64941e+01 -9.16931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45688e+04 -1.52524e+04 -1.26063e+05 3.15615e+04 -9.45011e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 3.06173e+01 1.95583e-04 DD step 14570999 load imb.: force 19.3% Step Time Lambda 14571000 291420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06523e+03 1.22773e+04 2.97702e+01 5.29834e+01 -9.12379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43770e+04 -1.52548e+04 -1.25444e+05 3.14309e+04 -9.40135e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 -1.05569e+02 1.88646e-04 DD step 14571499 load imb.: force 19.3% Step Time Lambda 14571500 291430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02796e+03 1.21230e+04 4.11876e+01 4.24643e+01 -9.18007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45231e+04 -1.51380e+04 -1.26227e+05 3.11621e+04 -9.50651e+04 Temperature Pressure (bar) Constr. rmsd 2.98081e+02 -3.02129e+01 1.90390e-04 DD step 14571999 load imb.: force 19.5% Step Time Lambda 14572000 291440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05943e+03 1.24160e+04 3.84466e+01 7.35438e+01 -9.11022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47014e+04 -1.54076e+04 -1.25624e+05 3.13569e+04 -9.42669e+04 Temperature Pressure (bar) Constr. rmsd 2.99944e+02 2.46526e+01 1.91506e-04 DD step 14572499 load imb.: force 18.9% Step Time Lambda 14572500 291450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98168e+03 1.21927e+04 2.83531e+01 4.53587e+01 -9.13966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45948e+04 -1.51823e+04 -1.25926e+05 3.16252e+04 -9.43004e+04 Temperature Pressure (bar) Constr. rmsd 3.02511e+02 5.54807e+01 1.92641e-04 DD step 14572999 load imb.: force 21.1% Step Time Lambda 14573000 291460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02978e+03 1.23186e+04 3.43110e+01 4.65800e+01 -9.13489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50438e+04 -1.52591e+04 -1.26222e+05 3.14585e+04 -9.47640e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 -1.65155e+01 2.04035e-04 DD step 14573499 load imb.: force 19.4% Step Time Lambda 14573500 291470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13026e+03 1.23942e+04 3.87511e+01 6.09157e+01 -9.10970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46025e+04 -1.52549e+04 -1.25330e+05 3.13972e+04 -9.39330e+04 Temperature Pressure (bar) Constr. rmsd 3.00330e+02 -1.65375e+01 1.87670e-04 DD step 14573999 load imb.: force 18.3% Step Time Lambda 14574000 291480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02662e+03 1.22476e+04 2.77977e+01 6.32079e+01 -9.13774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44492e+04 -1.51660e+04 -1.25627e+05 3.17345e+04 -9.38929e+04 Temperature Pressure (bar) Constr. rmsd 3.03556e+02 -4.86767e+01 1.97754e-04 DD step 14574499 load imb.: force 18.3% Step Time Lambda 14574500 291490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10361e+03 1.22172e+04 3.82031e+01 5.87470e+01 -9.13902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45504e+04 -1.53455e+04 -1.25868e+05 3.12766e+04 -9.45917e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -5.78868e+01 1.97952e-04 DD step 14574999 load imb.: force 19.7% Step Time Lambda 14575000 291500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95365e+03 1.22242e+04 3.49957e+01 5.13786e+01 -9.11307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45472e+04 -1.52535e+04 -1.25667e+05 3.15733e+04 -9.40939e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 2.32783e+01 2.00011e-04 DD step 14575499 load imb.: force 17.9% Step Time Lambda 14575500 291510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08093e+03 1.24159e+04 2.78163e+01 5.19822e+01 -9.12326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51900e+04 -1.52865e+04 -1.26132e+05 3.14230e+04 -9.47095e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 4.20101e+01 2.00651e-04 DD step 14575999 load imb.: force 22.0% Step Time Lambda 14576000 291520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11698e+03 1.20772e+04 5.37367e+01 5.57453e+01 -9.14163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52017e+04 -1.52641e+04 -1.26578e+05 3.08946e+04 -9.56837e+04 Temperature Pressure (bar) Constr. rmsd 2.95522e+02 -7.36234e+00 1.85913e-04 DD step 14576499 load imb.: force 20.2% Step Time Lambda 14576500 291530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27266e+03 1.20514e+04 2.49663e+01 4.44047e+01 -9.12901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47751e+04 -1.52106e+04 -1.25882e+05 3.13880e+04 -9.44943e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 7.77268e+01 2.05429e-04 DD step 14576999 load imb.: force 17.6% Step Time Lambda 14577000 291540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98476e+03 1.23067e+04 3.48937e+01 6.86705e+01 -9.12154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42741e+04 -1.51696e+04 -1.25264e+05 3.09293e+04 -9.43347e+04 Temperature Pressure (bar) Constr. rmsd 2.95854e+02 6.96393e+01 1.93016e-04 DD step 14577499 load imb.: force 19.1% Step Time Lambda 14577500 291550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22389e+03 1.20793e+04 3.92365e+01 6.26470e+01 -9.19552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44713e+04 -1.52382e+04 -1.26260e+05 3.14114e+04 -9.48481e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 -5.20839e+01 1.87128e-04 DD step 14577999 load imb.: force 19.0% Step Time Lambda 14578000 291560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00925e+03 1.23425e+04 4.41883e+01 4.77104e+01 -9.12877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54263e+04 -1.53809e+04 -1.26651e+05 3.13235e+04 -9.53278e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 -3.54400e+01 1.92623e-04 DD step 14578499 load imb.: force 20.7% Step Time Lambda 14578500 291570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09345e+03 1.22487e+04 4.41031e+01 4.59141e+01 -9.09774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44015e+04 -1.51947e+04 -1.25141e+05 3.13625e+04 -9.37788e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 9.23218e-01 1.98218e-04 DD step 14578999 load imb.: force 19.3% Step Time Lambda 14579000 291580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01690e+03 1.20504e+04 4.89751e+01 6.48553e+01 -9.11977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44590e+04 -1.53041e+04 -1.25780e+05 3.17086e+04 -9.40710e+04 Temperature Pressure (bar) Constr. rmsd 3.03308e+02 -5.37369e+01 1.94273e-04 DD step 14579499 load imb.: force 19.5% Step Time Lambda 14579500 291590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19079e+03 1.22940e+04 4.84157e+01 4.88273e+01 -9.12573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51289e+04 -1.54170e+04 -1.26221e+05 3.18785e+04 -9.43426e+04 Temperature Pressure (bar) Constr. rmsd 3.04934e+02 3.12585e+01 2.07444e-04 DD step 14579999 load imb.: force 21.0% Step Time Lambda 14580000 291600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26290e+03 1.21654e+04 3.84144e+01 5.87675e+01 -9.14652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47609e+04 -1.52428e+04 -1.25943e+05 3.14976e+04 -9.44458e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 -4.01716e+00 1.95984e-04 DD step 14580499 load imb.: force 19.8% Step Time Lambda 14580500 291610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15098e+03 1.22535e+04 3.77557e+01 8.02530e+01 -9.12767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51826e+04 -1.52895e+04 -1.26226e+05 3.19905e+04 -9.42359e+04 Temperature Pressure (bar) Constr. rmsd 3.06004e+02 6.13711e+01 1.97161e-04 DD step 14580999 load imb.: force 17.4% Step Time Lambda 14581000 291620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04221e+03 1.21395e+04 3.78087e+01 5.70850e+01 -9.11450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45163e+04 -1.51453e+04 -1.25530e+05 3.14876e+04 -9.40424e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 2.56049e+00 1.97198e-04 DD step 14581499 load imb.: force 19.4% Step Time Lambda 14581500 291630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07575e+03 1.22569e+04 4.14718e+01 6.07091e+01 -9.14267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45173e+04 -1.52082e+04 -1.25717e+05 3.08368e+04 -9.48805e+04 Temperature Pressure (bar) Constr. rmsd 2.94969e+02 -3.81969e+01 1.92282e-04 DD step 14581999 load imb.: force 20.6% Step Time Lambda 14582000 291640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14335e+03 1.21435e+04 3.47011e+01 5.14945e+01 -9.12148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46176e+04 -1.51342e+04 -1.25594e+05 3.10882e+04 -9.45053e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 2.68041e+01 1.98191e-04 DD step 14582499 load imb.: force 19.1% Step Time Lambda 14582500 291650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04396e+03 1.21812e+04 3.60992e+01 5.83190e+01 -9.08920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49387e+04 -1.52878e+04 -1.25799e+05 3.13795e+04 -9.44193e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 4.24475e+00 1.87516e-04 DD step 14582999 load imb.: force 18.7% Step Time Lambda 14583000 291660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03906e+03 1.23051e+04 4.78051e+01 6.44265e+01 -9.14446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43600e+04 -1.51768e+04 -1.25525e+05 3.12740e+04 -9.42510e+04 Temperature Pressure (bar) Constr. rmsd 2.99151e+02 -4.05345e+01 1.95477e-04 DD step 14583499 load imb.: force 16.5% Step Time Lambda 14583500 291670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06124e+03 1.22149e+04 2.26750e+01 5.79311e+01 -9.15005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43725e+04 -1.52181e+04 -1.25734e+05 3.11447e+04 -9.45896e+04 Temperature Pressure (bar) Constr. rmsd 2.97914e+02 4.59035e+01 1.97453e-04 DD step 14583999 load imb.: force 18.8% Step Time Lambda 14584000 291680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14914e+03 1.21815e+04 3.86393e+01 6.15131e+01 -9.14314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47878e+04 -1.52421e+04 -1.26031e+05 3.12547e+04 -9.47758e+04 Temperature Pressure (bar) Constr. rmsd 2.98967e+02 4.11737e+01 1.91734e-04 DD step 14584499 load imb.: force 20.3% Step Time Lambda 14584500 291690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03724e+03 1.23074e+04 4.11469e+01 7.58559e+01 -9.14762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46608e+04 -1.51629e+04 -1.25838e+05 3.08230e+04 -9.50152e+04 Temperature Pressure (bar) Constr. rmsd 2.94837e+02 3.66832e+01 1.87280e-04 DD step 14584999 load imb.: force 18.1% Step Time Lambda 14585000 291700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01808e+03 1.25477e+04 4.75345e+01 6.42032e+01 -9.14507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50778e+04 -1.53775e+04 -1.26229e+05 3.18498e+04 -9.43787e+04 Temperature Pressure (bar) Constr. rmsd 3.04659e+02 -7.69567e+01 2.01160e-04 DD step 14585499 load imb.: force 17.3% Step Time Lambda 14585500 291710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15386e+03 1.22567e+04 3.69784e+01 6.65253e+01 -9.17179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52366e+04 -1.53809e+04 -1.26821e+05 3.13298e+04 -9.54916e+04 Temperature Pressure (bar) Constr. rmsd 2.99685e+02 6.60901e+00 1.98105e-04 DD step 14585999 load imb.: force 18.6% Step Time Lambda 14586000 291720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03794e+03 1.23006e+04 4.06725e+01 4.75747e+01 -9.15113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46445e+04 -1.53080e+04 -1.26037e+05 3.15168e+04 -9.45201e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 2.76192e+00 1.97328e-04 DD step 14586499 load imb.: force 24.2% Step Time Lambda 14586500 291730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03147e+03 1.23820e+04 3.23011e+01 5.48155e+01 -9.15635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52397e+04 -1.53339e+04 -1.26636e+05 3.13576e+04 -9.52788e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 -1.14400e+01 1.91233e-04 DD step 14586999 load imb.: force 19.1% Step Time Lambda 14587000 291740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95872e+03 1.23132e+04 4.25895e+01 5.37167e+01 -9.13465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51163e+04 -1.52805e+04 -1.26375e+05 3.14912e+04 -9.48838e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 5.75382e+01 1.96095e-04 DD step 14587499 load imb.: force 18.5% Step Time Lambda 14587500 291750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11714e+03 1.24079e+04 2.64502e+01 5.39380e+01 -9.08949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49733e+04 -1.55360e+04 -1.25799e+05 3.16842e+04 -9.41147e+04 Temperature Pressure (bar) Constr. rmsd 3.03074e+02 1.38821e+01 1.92872e-04 DD step 14587999 load imb.: force 21.4% Step Time Lambda 14588000 291760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99826e+03 1.22343e+04 4.48542e+01 6.13891e+01 -9.13653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51591e+04 -1.52850e+04 -1.26471e+05 3.14260e+04 -9.50446e+04 Temperature Pressure (bar) Constr. rmsd 3.00605e+02 -9.91626e+01 2.01108e-04 DD step 14588499 load imb.: force 18.5% Step Time Lambda 14588500 291770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00391e+03 1.22637e+04 3.36189e+01 5.07420e+01 -9.14799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49623e+04 -1.52077e+04 -1.26298e+05 3.13081e+04 -9.49899e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 -8.45469e+01 2.00317e-04 DD step 14588999 load imb.: force 18.8% Step Time Lambda 14589000 291780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00971e+03 1.20956e+04 5.79774e+01 6.37063e+01 -9.11955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43272e+04 -1.50910e+04 -1.25387e+05 3.11930e+04 -9.41937e+04 Temperature Pressure (bar) Constr. rmsd 2.98377e+02 7.44386e+01 1.87720e-04 DD step 14589499 load imb.: force 18.7% Step Time Lambda 14589500 291790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29182e+03 1.21744e+04 4.09503e+01 6.13302e+01 -9.11332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48294e+04 -1.52193e+04 -1.25613e+05 3.13122e+04 -9.43012e+04 Temperature Pressure (bar) Constr. rmsd 2.99517e+02 9.86925e+01 1.99764e-04 DD step 14589999 load imb.: force 18.2% Step Time Lambda 14590000 291800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01025e+03 1.23367e+04 5.89929e+01 5.66700e+01 -9.10270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50073e+04 -1.51988e+04 -1.25770e+05 3.16406e+04 -9.41297e+04 Temperature Pressure (bar) Constr. rmsd 3.02658e+02 6.11788e+01 1.98494e-04 DD step 14590499 load imb.: force 18.1% Step Time Lambda 14590500 291810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81736e+03 1.22469e+04 2.26456e+01 6.03980e+01 -9.03844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53946e+04 -1.51808e+04 -1.25813e+05 3.07060e+04 -9.51067e+04 Temperature Pressure (bar) Constr. rmsd 2.93717e+02 1.26220e+01 1.95190e-04 DD step 14590999 load imb.: force 22.4% Step Time Lambda 14591000 291820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08176e+03 1.21897e+04 3.45493e+01 5.53550e+01 -9.11920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51068e+04 -1.51348e+04 -1.26072e+05 3.08076e+04 -9.52646e+04 Temperature Pressure (bar) Constr. rmsd 2.94690e+02 2.96505e+01 1.92246e-04 DD step 14591499 load imb.: force 18.3% Step Time Lambda 14591500 291830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15550e+03 1.22661e+04 2.36588e+01 7.42976e+01 -9.09046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52061e+04 -1.53879e+04 -1.25979e+05 3.10269e+04 -9.49522e+04 Temperature Pressure (bar) Constr. rmsd 2.96787e+02 -4.04963e+01 1.93738e-04 DD step 14591999 load imb.: force 19.1% Step Time Lambda 14592000 291840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09955e+03 1.23854e+04 2.68452e+01 5.73713e+01 -9.13053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48219e+04 -1.53723e+04 -1.25930e+05 3.14471e+04 -9.44832e+04 Temperature Pressure (bar) Constr. rmsd 3.00807e+02 -3.99396e+01 1.90932e-04 DD step 14592499 load imb.: force 18.2% Step Time Lambda 14592500 291850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13414e+03 1.24426e+04 4.57572e+01 5.52584e+01 -9.13245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55520e+04 -1.54641e+04 -1.26663e+05 3.12061e+04 -9.54568e+04 Temperature Pressure (bar) Constr. rmsd 2.98502e+02 -1.33853e+01 2.02250e-04 DD step 14592999 load imb.: force 21.7% Step Time Lambda 14593000 291860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03767e+03 1.22887e+04 2.50269e+01 5.55931e+01 -9.10952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52503e+04 -1.52712e+04 -1.26210e+05 3.13500e+04 -9.48597e+04 Temperature Pressure (bar) Constr. rmsd 2.99878e+02 -1.32650e+01 2.04391e-04 DD step 14593499 load imb.: force 18.6% Step Time Lambda 14593500 291870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26768e+03 1.20142e+04 3.74110e+01 7.06994e+01 -9.20712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42546e+04 -1.51239e+04 -1.26060e+05 3.12484e+04 -9.48112e+04 Temperature Pressure (bar) Constr. rmsd 2.98907e+02 5.86580e+00 1.99047e-04 DD step 14593999 load imb.: force 19.8% Step Time Lambda 14594000 291880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11282e+03 1.22812e+04 3.88000e+01 5.23353e+01 -9.08210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50459e+04 -1.53624e+04 -1.25744e+05 3.13635e+04 -9.43806e+04 Temperature Pressure (bar) Constr. rmsd 3.00008e+02 4.37785e+00 2.14107e-04 DD step 14594499 load imb.: force 19.9% Step Time Lambda 14594500 291890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08660e+03 1.24221e+04 2.12159e+01 5.55034e+01 -9.08372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55361e+04 -1.54615e+04 -1.26249e+05 3.09324e+04 -9.53171e+04 Temperature Pressure (bar) Constr. rmsd 2.95883e+02 -3.03940e+01 1.93611e-04 DD step 14594999 load imb.: force 17.9% Step Time Lambda 14595000 291900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99728e+03 1.24864e+04 2.65986e+01 4.63265e+01 -9.09565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50857e+04 -1.53681e+04 -1.25854e+05 3.12380e+04 -9.46158e+04 Temperature Pressure (bar) Constr. rmsd 2.98806e+02 -3.08228e+01 1.98711e-04 DD step 14595499 load imb.: force 17.9% Step Time Lambda 14595500 291910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87879e+03 1.20986e+04 3.62770e+01 5.62095e+01 -9.09406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44621e+04 -1.51365e+04 -1.25469e+05 3.12798e+04 -9.41895e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 4.82243e+01 1.90103e-04 DD step 14595999 load imb.: force 19.2% Step Time Lambda 14596000 291920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24379e+03 1.20717e+04 3.37101e+01 5.12294e+01 -9.16605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45813e+04 -1.52586e+04 -1.26100e+05 3.15337e+04 -9.45662e+04 Temperature Pressure (bar) Constr. rmsd 3.01635e+02 -7.14114e+01 2.04635e-04 DD step 14596499 load imb.: force 18.5% Step Time Lambda 14596500 291930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96961e+03 1.20560e+04 2.80655e+01 7.46425e+01 -9.04707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48743e+04 -1.51051e+04 -1.25322e+05 3.16438e+04 -9.36781e+04 Temperature Pressure (bar) Constr. rmsd 3.02688e+02 4.98311e+01 1.95132e-04 DD step 14596999 load imb.: force 18.2% Step Time Lambda 14597000 291940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98648e+03 1.23867e+04 4.17440e+01 6.12013e+01 -9.12776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48521e+04 -1.53995e+04 -1.26053e+05 3.12029e+04 -9.48502e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 3.32524e+01 1.96018e-04 DD step 14597499 load imb.: force 18.4% Step Time Lambda 14597500 291950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99828e+03 1.22375e+04 2.91465e+01 1.07819e+02 -9.15070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43915e+04 -1.50714e+04 -1.25597e+05 3.13354e+04 -9.42617e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 1.10759e+02 1.92342e-04 DD step 14597999 load imb.: force 21.5% Step Time Lambda 14598000 291960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02416e+03 1.20662e+04 3.44840e+01 5.27872e+01 -9.09703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46101e+04 -1.52733e+04 -1.25676e+05 3.17073e+04 -9.39688e+04 Temperature Pressure (bar) Constr. rmsd 3.03296e+02 -4.48810e+01 2.00479e-04 DD step 14598499 load imb.: force 19.9% Step Time Lambda 14598500 291970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94452e+03 1.22540e+04 2.68591e+01 7.99778e+01 -9.12791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48594e+04 -1.52692e+04 -1.26102e+05 3.15950e+04 -9.45074e+04 Temperature Pressure (bar) Constr. rmsd 3.02222e+02 7.66722e+01 2.11836e-04 DD step 14598999 load imb.: force 18.2% Step Time Lambda 14599000 291980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23066e+03 1.21557e+04 2.28695e+01 7.91816e+01 -9.12344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42236e+04 -1.52577e+04 -1.25227e+05 3.17814e+04 -9.34457e+04 Temperature Pressure (bar) Constr. rmsd 3.04005e+02 3.85500e+01 1.98985e-04 DD step 14599499 load imb.: force 21.6% Step Time Lambda 14599500 291990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02949e+03 1.22236e+04 2.82975e+01 6.21643e+01 -9.14606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47637e+04 -1.52143e+04 -1.26095e+05 3.12278e+04 -9.48673e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 4.79028e+01 1.83348e-04 DD step 14599999 load imb.: force 24.1% Step Time Lambda 14600000 292000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01516e+03 1.22583e+04 1.57546e+01 4.67799e+01 -9.07686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47136e+04 -1.51728e+04 -1.25319e+05 3.15185e+04 -9.38004e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 7.62096e+01 2.00017e-04 DD step 14600499 load imb.: force 20.7% Step Time Lambda 14600500 292010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76064e+03 1.23731e+04 3.55023e+01 6.20052e+01 -9.06434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49177e+04 -1.51354e+04 -1.25465e+05 3.13679e+04 -9.40974e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 2.34189e+01 2.02023e-04 DD step 14600999 load imb.: force 25.8% Step Time Lambda 14601000 292020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05418e+03 1.22409e+04 3.03085e+01 5.33153e+01 -9.09390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47790e+04 -1.53345e+04 -1.25674e+05 3.11750e+04 -9.44989e+04 Temperature Pressure (bar) Constr. rmsd 2.98204e+02 1.01511e+01 1.97136e-04 DD step 14601499 load imb.: force 20.4% Step Time Lambda 14601500 292030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01144e+03 1.23342e+04 2.94195e+01 5.31980e+01 -9.17625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52241e+04 -1.52798e+04 -1.26838e+05 3.13881e+04 -9.54500e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 8.54560e+00 2.00646e-04 DD step 14601999 load imb.: force 21.2% Step Time Lambda 14602000 292040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15332e+03 1.23928e+04 3.53238e+01 5.11130e+01 -9.14915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48463e+04 -1.52281e+04 -1.25933e+05 3.12569e+04 -9.46763e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 5.36467e+01 1.99079e-04 DD step 14602499 load imb.: force 16.3% Step Time Lambda 14602500 292050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06208e+03 1.23868e+04 2.87688e+01 5.75103e+01 -9.17726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45628e+04 -1.52915e+04 -1.26092e+05 3.12885e+04 -9.48032e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 -8.84575e-01 1.82587e-04 DD step 14602999 load imb.: force 18.1% Step Time Lambda 14603000 292060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02700e+03 1.22941e+04 2.95427e+01 8.38014e+01 -9.09872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44982e+04 -1.52142e+04 -1.25265e+05 3.16524e+04 -9.36127e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 -9.90282e+01 1.93655e-04 DD step 14603499 load imb.: force 18.2% Step Time Lambda 14603500 292070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01649e+03 1.22578e+04 2.13476e+01 5.12657e+01 -9.13830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45622e+04 -1.53334e+04 -1.25932e+05 3.11461e+04 -9.47855e+04 Temperature Pressure (bar) Constr. rmsd 2.97927e+02 3.20028e+00 1.99932e-04 DD step 14603999 load imb.: force 18.1% Step Time Lambda 14604000 292080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95394e+03 1.19335e+04 3.11799e+01 6.11850e+01 -9.12551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38221e+04 -1.50003e+04 -1.25098e+05 3.08087e+04 -9.42890e+04 Temperature Pressure (bar) Constr. rmsd 2.94700e+02 -4.54243e+01 1.94067e-04 DD step 14604499 load imb.: force 17.9% Step Time Lambda 14604500 292090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02652e+03 1.22630e+04 3.58831e+01 4.91573e+01 -9.14579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44106e+04 -1.51753e+04 -1.25669e+05 3.13025e+04 -9.43667e+04 Temperature Pressure (bar) Constr. rmsd 2.99423e+02 -7.12065e+01 1.97556e-04 DD step 14604999 load imb.: force 19.8% Step Time Lambda 14605000 292100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12631e+03 1.20805e+04 3.17708e+01 6.35620e+01 -9.08185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45606e+04 -1.51898e+04 -1.25267e+05 3.16206e+04 -9.36461e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 1.03220e+01 2.01238e-04 DD step 14605499 load imb.: force 17.3% Step Time Lambda 14605500 292110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14981e+03 1.22316e+04 1.37292e+01 5.98432e+01 -9.13638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45960e+04 -1.53456e+04 -1.25850e+05 3.15168e+04 -9.43337e+04 Temperature Pressure (bar) Constr. rmsd 3.01473e+02 8.89188e+00 1.89453e-04 DD step 14605999 load imb.: force 15.9% Step Time Lambda 14606000 292120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15838e+03 1.20884e+04 2.77581e+01 3.87366e+01 -9.10385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46634e+04 -1.52838e+04 -1.25672e+05 3.16424e+04 -9.40301e+04 Temperature Pressure (bar) Constr. rmsd 3.02675e+02 2.46098e+00 2.01969e-04 DD step 14606499 load imb.: force 21.7% Step Time Lambda 14606500 292130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98108e+03 1.21685e+04 3.57138e+01 5.09217e+01 -9.13627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46913e+04 -1.51878e+04 -1.26006e+05 3.13543e+04 -9.46513e+04 Temperature Pressure (bar) Constr. rmsd 2.99919e+02 -1.24631e+01 1.92433e-04 DD step 14606999 load imb.: force 15.2% Step Time Lambda 14607000 292140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10617e+03 1.22686e+04 4.37296e+01 4.54415e+01 -9.13269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46381e+04 -1.53382e+04 -1.25839e+05 3.13943e+04 -9.44450e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 3.15311e+01 1.94819e-04 DD step 14607499 load imb.: force 17.9% Step Time Lambda 14607500 292150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97841e+03 1.23140e+04 3.67056e+01 6.57702e+01 -9.12508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46054e+04 -1.52956e+04 -1.25757e+05 3.17832e+04 -9.39738e+04 Temperature Pressure (bar) Constr. rmsd 3.04021e+02 -4.13729e+01 2.11080e-04 DD step 14607999 load imb.: force 19.0% Step Time Lambda 14608000 292160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08445e+03 1.20322e+04 3.26835e+01 5.63751e+01 -9.12399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40102e+04 -1.51781e+04 -1.25222e+05 3.09242e+04 -9.42982e+04 Temperature Pressure (bar) Constr. rmsd 2.95805e+02 -2.99784e+01 1.92197e-04 DD step 14608499 load imb.: force 17.9% Step Time Lambda 14608500 292170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17189e+03 1.21592e+04 2.84654e+01 4.71731e+01 -9.09321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48790e+04 -1.52773e+04 -1.25682e+05 3.16234e+04 -9.40583e+04 Temperature Pressure (bar) Constr. rmsd 3.02493e+02 4.37455e+01 2.14345e-04 DD step 14608999 load imb.: force 15.8% Step Time Lambda 14609000 292180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09101e+03 1.22879e+04 2.73831e+01 5.02785e+01 -9.14347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51745e+04 -1.53119e+04 -1.26465e+05 3.17220e+04 -9.47425e+04 Temperature Pressure (bar) Constr. rmsd 3.03437e+02 1.27862e+01 1.99438e-04 DD step 14609499 load imb.: force 19.2% Step Time Lambda 14609500 292190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96727e+03 1.25351e+04 4.11080e+01 5.39433e+01 -9.12939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55888e+04 -1.52513e+04 -1.26537e+05 3.14752e+04 -9.50614e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 2.71536e+01 1.95013e-04 DD step 14609999 load imb.: force 19.9% Step Time Lambda 14610000 292200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87971e+03 1.22140e+04 3.48961e+01 4.77209e+01 -9.07372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52229e+04 -1.52423e+04 -1.26026e+05 3.15151e+04 -9.45109e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 -5.05655e+01 1.98458e-04 DD step 14610499 load imb.: force 19.8% Step Time Lambda 14610500 292210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95661e+03 1.23426e+04 4.20215e+01 6.63332e+01 -9.12442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43414e+04 -1.53041e+04 -1.25482e+05 3.12373e+04 -9.42448e+04 Temperature Pressure (bar) Constr. rmsd 2.98800e+02 6.33180e+01 2.04394e-04 DD step 14610999 load imb.: force 19.1% Step Time Lambda 14611000 292220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06700e+03 1.24207e+04 1.81304e+01 5.62735e+01 -9.10808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52771e+04 -1.53622e+04 -1.26158e+05 3.15778e+04 -9.45802e+04 Temperature Pressure (bar) Constr. rmsd 3.02057e+02 3.45411e+01 2.06514e-04 DD step 14611499 load imb.: force 18.5% Step Time Lambda 14611500 292230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94058e+03 1.23641e+04 3.49891e+01 6.77313e+01 -9.10834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55150e+04 -1.52931e+04 -1.26484e+05 3.10835e+04 -9.54006e+04 Temperature Pressure (bar) Constr. rmsd 2.97329e+02 3.36894e+01 2.04852e-04 DD step 14611999 load imb.: force 19.3% Step Time Lambda 14612000 292240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12981e+03 1.23126e+04 4.01259e+01 7.79926e+01 -9.12630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47905e+04 -1.53221e+04 -1.25815e+05 3.15806e+04 -9.42345e+04 Temperature Pressure (bar) Constr. rmsd 3.02084e+02 -1.46647e+01 2.01565e-04 DD step 14612499 load imb.: force 19.7% Step Time Lambda 14612500 292250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09540e+03 1.22103e+04 2.01313e+01 6.22389e+01 -9.07891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51557e+04 -1.51356e+04 -1.25692e+05 3.12380e+04 -9.44543e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 -2.32123e+01 1.96612e-04 DD step 14612999 load imb.: force 21.6% Step Time Lambda 14613000 292260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06578e+03 1.20013e+04 2.60946e+01 7.76597e+01 -9.09403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48097e+04 -1.52227e+04 -1.25802e+05 3.14682e+04 -9.43338e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 2.30490e+01 2.11189e-04 DD step 14613499 load imb.: force 17.2% Step Time Lambda 14613500 292270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08866e+03 1.23570e+04 3.67784e+01 6.68461e+01 -9.12796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50070e+04 -1.54002e+04 -1.26138e+05 3.11248e+04 -9.50128e+04 Temperature Pressure (bar) Constr. rmsd 2.97724e+02 -8.86222e+01 1.92245e-04 DD step 14613999 load imb.: force 19.4% Step Time Lambda 14614000 292280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08425e+03 1.23277e+04 2.53538e+01 4.84047e+01 -9.10096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50196e+04 -1.53600e+04 -1.25903e+05 3.12582e+04 -9.46453e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 3.89368e+01 1.86765e-04 DD step 14614499 load imb.: force 20.8% Step Time Lambda 14614500 292290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90503e+03 1.22677e+04 2.27771e+01 5.49511e+01 -9.13312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44338e+04 -1.53070e+04 -1.25822e+05 3.14355e+04 -9.43860e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 -1.05775e+02 1.94173e-04 DD step 14614999 load imb.: force 17.0% Step Time Lambda 14615000 292300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89035e+03 1.21657e+04 4.30255e+01 5.94139e+01 -9.09735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45370e+04 -1.51748e+04 -1.25527e+05 3.17442e+04 -9.37827e+04 Temperature Pressure (bar) Constr. rmsd 3.03648e+02 -3.94921e+01 2.01913e-04 DD step 14615499 load imb.: force 17.6% Step Time Lambda 14615500 292310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24013e+03 1.23055e+04 2.64685e+01 6.31284e+01 -9.10855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48369e+04 -1.53159e+04 -1.25603e+05 3.09860e+04 -9.46171e+04 Temperature Pressure (bar) Constr. rmsd 2.96396e+02 2.17778e+01 1.83990e-04 DD step 14615999 load imb.: force 18.2% Step Time Lambda 14616000 292320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03788e+03 1.20778e+04 3.61986e+01 4.93313e+01 -9.06121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46394e+04 -1.53125e+04 -1.25363e+05 3.12611e+04 -9.41017e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -2.49910e+01 1.85547e-04 DD step 14616499 load imb.: force 18.1% Step Time Lambda 14616500 292330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76841e+03 1.23795e+04 4.11683e+01 6.28311e+01 -9.08751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50933e+04 -1.52318e+04 -1.25948e+05 3.16367e+04 -9.43116e+04 Temperature Pressure (bar) Constr. rmsd 3.02620e+02 -7.91679e+01 1.96683e-04 DD step 14616999 load imb.: force 21.0% Step Time Lambda 14617000 292340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02081e+03 1.24363e+04 3.23789e+01 4.80910e+01 -9.16330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45703e+04 -1.50958e+04 -1.25762e+05 3.16071e+04 -9.41545e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 -4.09052e+00 2.05794e-04 DD step 14617499 load imb.: force 18.2% Step Time Lambda 14617500 292350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95605e+03 1.22238e+04 4.96985e+01 6.45055e+01 -9.12004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42584e+04 -1.50557e+04 -1.25221e+05 3.15820e+04 -9.36386e+04 Temperature Pressure (bar) Constr. rmsd 3.02097e+02 -3.18182e+01 2.07070e-04 DD step 14617999 load imb.: force 16.6% Step Time Lambda 14618000 292360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03520e+03 1.22519e+04 3.83903e+01 7.71276e+01 -9.15889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49064e+04 -1.53182e+04 -1.26411e+05 3.06878e+04 -9.57232e+04 Temperature Pressure (bar) Constr. rmsd 2.93543e+02 5.14783e+01 1.91097e-04 DD step 14618499 load imb.: force 19.0% Step Time Lambda 14618500 292370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01222e+03 1.23220e+04 4.66455e+01 6.48680e+01 -9.17456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52838e+04 -1.52239e+04 -1.26808e+05 3.15859e+04 -9.52217e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 4.28829e+01 2.00441e-04 DD step 14618999 load imb.: force 20.7% Step Time Lambda 14619000 292380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28630e+03 1.21309e+04 2.47773e+01 6.19468e+01 -9.15642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50412e+04 -1.53154e+04 -1.26417e+05 3.10377e+04 -9.53792e+04 Temperature Pressure (bar) Constr. rmsd 2.96891e+02 -3.23009e+01 1.90492e-04 DD step 14619499 load imb.: force 20.9% Step Time Lambda 14619500 292390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32566e+03 1.23064e+04 5.68805e+01 4.34266e+01 -9.10318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48109e+04 -1.53099e+04 -1.25420e+05 3.10011e+04 -9.44190e+04 Temperature Pressure (bar) Constr. rmsd 2.96541e+02 -3.06400e+01 1.84687e-04 DD step 14619999 load imb.: force 18.8% Step Time Lambda 14620000 292400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83177e+03 1.22578e+04 2.95631e+01 7.14543e+01 -9.13968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44628e+04 -1.52038e+04 -1.25873e+05 3.13108e+04 -9.45621e+04 Temperature Pressure (bar) Constr. rmsd 2.99503e+02 -4.07217e+01 1.91316e-04 DD step 14620499 load imb.: force 19.0% Step Time Lambda 14620500 292410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02225e+03 1.22545e+04 3.24153e+01 5.81043e+01 -9.11124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53316e+04 -1.52708e+04 -1.26348e+05 3.16122e+04 -9.47354e+04 Temperature Pressure (bar) Constr. rmsd 3.02386e+02 6.13809e+01 1.98037e-04 DD step 14620999 load imb.: force 18.7% Step Time Lambda 14621000 292420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09138e+03 1.20903e+04 3.55709e+01 6.65307e+01 -9.15531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44459e+04 -1.51463e+04 -1.25862e+05 3.14297e+04 -9.44318e+04 Temperature Pressure (bar) Constr. rmsd 3.00640e+02 -5.69810e+01 2.00281e-04 DD step 14621499 load imb.: force 19.4% Step Time Lambda 14621500 292430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05543e+03 1.24253e+04 2.23922e+01 8.43761e+01 -9.15801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49542e+04 -1.52482e+04 -1.26195e+05 3.14066e+04 -9.47885e+04 Temperature Pressure (bar) Constr. rmsd 3.00419e+02 1.16847e+02 1.84099e-04 DD step 14621999 load imb.: force 17.5% Step Time Lambda 14622000 292440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00306e+03 1.21057e+04 3.10910e+01 7.19415e+01 -9.11104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47688e+04 -1.51363e+04 -1.25804e+05 3.13023e+04 -9.45014e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 -9.88734e+00 2.11229e-04 DD step 14622499 load imb.: force 19.0% Step Time Lambda 14622500 292450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11053e+03 1.20821e+04 2.92239e+01 6.58386e+01 -9.14671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45896e+04 -1.52574e+04 -1.26026e+05 3.11510e+04 -9.48754e+04 Temperature Pressure (bar) Constr. rmsd 2.97974e+02 2.26955e+00 1.94065e-04 DD step 14622999 load imb.: force 18.4% Step Time Lambda 14623000 292460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06422e+03 1.22319e+04 4.68918e+01 6.34935e+01 -9.16380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46021e+04 -1.53095e+04 -1.26143e+05 3.12494e+04 -9.48936e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 6.76952e+00 2.07523e-04 DD step 14623499 load imb.: force 18.3% Step Time Lambda 14623500 292470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83828e+03 1.22276e+04 2.27471e+01 6.93350e+01 -9.14289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45804e+04 -1.51221e+04 -1.25974e+05 3.19032e+04 -9.40703e+04 Temperature Pressure (bar) Constr. rmsd 3.05170e+02 -4.58892e+01 1.96003e-04 DD step 14623999 load imb.: force 18.2% Step Time Lambda 14624000 292480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16645e+03 1.21211e+04 4.24918e+01 6.44088e+01 -9.09693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52794e+04 -1.52330e+04 -1.26087e+05 3.21476e+04 -9.39397e+04 Temperature Pressure (bar) Constr. rmsd 3.07507e+02 -3.04552e+00 1.94641e-04 DD step 14624499 load imb.: force 18.0% Step Time Lambda 14624500 292490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19883e+03 1.22825e+04 4.55781e+01 6.00190e+01 -9.05824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49691e+04 -1.53456e+04 -1.25310e+05 3.10106e+04 -9.42996e+04 Temperature Pressure (bar) Constr. rmsd 2.96631e+02 -5.29371e+01 1.96295e-04 DD step 14624999 load imb.: force 18.3% Step Time Lambda 14625000 292500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12695e+03 1.21393e+04 4.05357e+01 6.84813e+01 -9.12909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45542e+04 -1.52853e+04 -1.25755e+05 3.14007e+04 -9.43544e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 -8.03782e+00 2.02207e-04 DD step 14625499 load imb.: force 19.0% Step Time Lambda 14625500 292510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98508e+03 1.22664e+04 3.60731e+01 8.83959e+01 -9.12898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46018e+04 -1.50746e+04 -1.25590e+05 3.16919e+04 -9.38983e+04 Temperature Pressure (bar) Constr. rmsd 3.03148e+02 9.13778e+01 1.94458e-04 DD step 14625999 load imb.: force 18.1% Step Time Lambda 14626000 292520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06462e+03 1.23216e+04 3.81581e+01 6.71939e+01 -9.12037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51075e+04 -1.53945e+04 -1.26214e+05 3.15687e+04 -9.46455e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 3.48442e+01 2.15116e-04 DD step 14626499 load imb.: force 18.5% Step Time Lambda 14626500 292530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03887e+03 1.22465e+04 3.19849e+01 8.91814e+01 -9.12972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47639e+04 -1.51260e+04 -1.25780e+05 3.12796e+04 -9.45008e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 7.62196e+00 1.97461e-04 DD step 14626999 load imb.: force 17.0% Step Time Lambda 14627000 292540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32151e+03 1.21620e+04 5.23797e+01 7.74553e+01 -9.17644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46751e+04 -1.53867e+04 -1.26213e+05 3.14549e+04 -9.47580e+04 Temperature Pressure (bar) Constr. rmsd 3.00881e+02 -1.00000e+02 1.88704e-04 DD step 14627499 load imb.: force 16.7% Step Time Lambda 14627500 292550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00941e+03 1.24162e+04 2.84048e+01 5.76342e+01 -9.07710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51500e+04 -1.53814e+04 -1.25791e+05 3.14274e+04 -9.43633e+04 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 -1.28200e+01 1.86810e-04 DD step 14627999 load imb.: force 19.3% Step Time Lambda 14628000 292560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93345e+03 1.23340e+04 3.44998e+01 5.17106e+01 -9.08791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47449e+04 -1.51632e+04 -1.25434e+05 3.10913e+04 -9.43422e+04 Temperature Pressure (bar) Constr. rmsd 2.97403e+02 -2.86701e+00 1.83085e-04 DD step 14628499 load imb.: force 20.7% Step Time Lambda 14628500 292570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24742e+03 1.24305e+04 3.83642e+01 6.37377e+01 -9.10224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50543e+04 -1.52956e+04 -1.25592e+05 3.13310e+04 -9.42612e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 -1.32866e+02 1.82893e-04 DD step 14628999 load imb.: force 21.1% Step Time Lambda 14629000 292580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04766e+03 1.23437e+04 2.91109e+01 6.88124e+01 -9.17384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44195e+04 -1.53405e+04 -1.26009e+05 3.14561e+04 -9.45531e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 2.16209e+01 2.03864e-04 DD step 14629499 load imb.: force 21.0% Step Time Lambda 14629500 292590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07576e+03 1.21977e+04 3.94217e+01 6.53626e+01 -9.12037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48892e+04 -1.51911e+04 -1.25906e+05 3.08879e+04 -9.50179e+04 Temperature Pressure (bar) Constr. rmsd 2.95457e+02 -6.36271e+01 1.93443e-04 DD step 14629999 load imb.: force 18.9% Step Time Lambda 14630000 292600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21106e+03 1.21794e+04 3.27012e+01 5.96743e+01 -9.11810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48688e+04 -1.51883e+04 -1.25755e+05 3.12656e+04 -9.44897e+04 Temperature Pressure (bar) Constr. rmsd 2.99071e+02 2.25869e+01 1.96814e-04 DD step 14630499 load imb.: force 20.2% Step Time Lambda 14630500 292610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98844e+03 1.22730e+04 2.40061e+01 6.81727e+01 -9.07364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50795e+04 -1.52303e+04 -1.25693e+05 3.19438e+04 -9.37488e+04 Temperature Pressure (bar) Constr. rmsd 3.05558e+02 3.18004e+00 2.05940e-04 DD step 14630999 load imb.: force 20.8% Step Time Lambda 14631000 292620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02648e+03 1.23162e+04 3.43014e+01 5.27224e+01 -9.16190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49110e+04 -1.53011e+04 -1.26401e+05 3.15722e+04 -9.48292e+04 Temperature Pressure (bar) Constr. rmsd 3.02003e+02 1.10020e+01 1.95743e-04 DD step 14631499 load imb.: force 20.7% Step Time Lambda 14631500 292630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93670e+03 1.20672e+04 4.53119e+01 7.03764e+01 -9.07407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44586e+04 -1.51531e+04 -1.25233e+05 3.14957e+04 -9.37371e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 -1.08921e+02 1.93207e-04 DD step 14631999 load imb.: force 19.0% Step Time Lambda 14632000 292640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03068e+03 1.22159e+04 3.47901e+01 5.02979e+01 -9.11355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48025e+04 -1.53060e+04 -1.25912e+05 3.12191e+04 -9.46932e+04 Temperature Pressure (bar) Constr. rmsd 2.98626e+02 1.44015e+02 1.91207e-04 DD step 14632499 load imb.: force 18.8% Step Time Lambda 14632500 292650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92844e+03 1.22332e+04 3.59894e+01 5.98102e+01 -9.08973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51036e+04 -1.51369e+04 -1.25880e+05 3.09752e+04 -9.49051e+04 Temperature Pressure (bar) Constr. rmsd 2.96293e+02 3.08213e+01 1.98476e-04 DD step 14632999 load imb.: force 20.0% Step Time Lambda 14633000 292660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05714e+03 1.20714e+04 3.54586e+01 6.63319e+01 -9.09813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46245e+04 -1.52688e+04 -1.25644e+05 3.14475e+04 -9.41969e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 4.77358e+01 1.96159e-04 DD step 14633499 load imb.: force 19.1% Step Time Lambda 14633500 292670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15180e+03 1.23013e+04 2.03256e+01 7.52694e+01 -9.16051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49332e+04 -1.53843e+04 -1.26374e+05 3.10839e+04 -9.52900e+04 Temperature Pressure (bar) Constr. rmsd 2.97332e+02 2.74200e+01 1.84885e-04 DD step 14633999 load imb.: force 18.3% Step Time Lambda 14634000 292680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99274e+03 1.22946e+04 2.73194e+01 6.15290e+01 -9.12522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44993e+04 -1.53176e+04 -1.25693e+05 3.09668e+04 -9.47260e+04 Temperature Pressure (bar) Constr. rmsd 2.96213e+02 -2.76353e+01 1.85923e-04 DD step 14634499 load imb.: force 18.6% Step Time Lambda 14634500 292690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13014e+03 1.22673e+04 1.71279e+01 5.89775e+01 -9.12782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50879e+04 -1.53269e+04 -1.26219e+05 3.17165e+04 -9.45029e+04 Temperature Pressure (bar) Constr. rmsd 3.03384e+02 -4.71200e+01 1.91585e-04 DD step 14634999 load imb.: force 18.2% Step Time Lambda 14635000 292700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95321e+03 1.22218e+04 4.33276e+01 5.29581e+01 -9.11647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44433e+04 -1.51944e+04 -1.25531e+05 3.09762e+04 -9.45548e+04 Temperature Pressure (bar) Constr. rmsd 2.96303e+02 -4.61721e+01 1.91015e-04 DD step 14635499 load imb.: force 19.6% Step Time Lambda 14635500 292710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17074e+03 1.22493e+04 3.47142e+01 6.30026e+01 -9.12034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52769e+04 -1.53846e+04 -1.26347e+05 3.09836e+04 -9.53635e+04 Temperature Pressure (bar) Constr. rmsd 2.96373e+02 1.18457e+02 2.03078e-04 DD step 14635999 load imb.: force 22.3% Step Time Lambda 14636000 292720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99990e+03 1.23305e+04 3.61048e+01 6.95320e+01 -9.10881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49320e+04 -1.54503e+04 -1.26034e+05 3.14709e+04 -9.45634e+04 Temperature Pressure (bar) Constr. rmsd 3.01034e+02 -6.33748e+00 1.89248e-04 DD step 14636499 load imb.: force 16.1% Step Time Lambda 14636500 292730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91352e+03 1.23323e+04 3.23535e+01 7.36970e+01 -9.12860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46128e+04 -1.52633e+04 -1.25810e+05 3.13851e+04 -9.44252e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 -2.95998e+01 1.88451e-04 DD step 14636999 load imb.: force 17.5% Step Time Lambda 14637000 292740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11168e+03 1.23591e+04 2.68134e+01 7.11208e+01 -9.12746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50307e+04 -1.52564e+04 -1.25993e+05 3.17692e+04 -9.42236e+04 Temperature Pressure (bar) Constr. rmsd 3.03888e+02 4.81980e+01 2.03777e-04 DD step 14637499 load imb.: force 19.9% Step Time Lambda 14637500 292750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80899e+03 1.21587e+04 2.80719e+01 6.76390e+01 -9.13862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49864e+04 -1.52457e+04 -1.26555e+05 3.10521e+04 -9.55029e+04 Temperature Pressure (bar) Constr. rmsd 2.97028e+02 -1.38305e+01 1.88787e-04 DD step 14637999 load imb.: force 18.8% Step Time Lambda 14638000 292760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88607e+03 1.23940e+04 2.18881e+01 6.82682e+01 -9.09326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48543e+04 -1.52047e+04 -1.25622e+05 3.14467e+04 -9.41748e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 -6.56512e+01 2.04874e-04 DD step 14638499 load imb.: force 19.1% Step Time Lambda 14638500 292770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03571e+03 1.21493e+04 3.95753e+01 6.70925e+01 -9.09471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47582e+04 -1.52116e+04 -1.25625e+05 3.12627e+04 -9.43625e+04 Temperature Pressure (bar) Constr. rmsd 2.99043e+02 -5.98816e+01 1.95073e-04 DD step 14638999 load imb.: force 21.3% Step Time Lambda 14639000 292780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04387e+03 1.22059e+04 2.78552e+01 5.39622e+01 -9.08331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48602e+04 -1.51637e+04 -1.25525e+05 3.14830e+04 -9.40424e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 8.36308e+01 1.99207e-04 DD step 14639499 load imb.: force 21.2% Step Time Lambda 14639500 292790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92148e+03 1.22024e+04 3.40527e+01 5.27207e+01 -9.12181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43472e+04 -1.51508e+04 -1.25505e+05 3.09696e+04 -9.45359e+04 Temperature Pressure (bar) Constr. rmsd 2.96239e+02 3.25474e+01 2.01645e-04 DD step 14639999 load imb.: force 16.3% Step Time Lambda 14640000 292800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04735e+03 1.23687e+04 3.32600e+01 6.59312e+01 -9.12486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48428e+04 -1.53322e+04 -1.25908e+05 3.14129e+04 -9.44954e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 -9.46247e+00 2.04228e-04 DD step 14640499 load imb.: force 19.9% Step Time Lambda 14640500 292810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96605e+03 1.21677e+04 2.27911e+01 6.68444e+01 -9.08363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46591e+04 -1.51264e+04 -1.25398e+05 3.14122e+04 -9.39862e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 -3.90082e+01 1.94037e-04 DD step 14640999 load imb.: force 19.9% Step Time Lambda 14641000 292820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91656e+03 1.21210e+04 2.72804e+01 7.31670e+01 -9.13415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46976e+04 -1.52911e+04 -1.26192e+05 3.13054e+04 -9.48868e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 7.44934e+01 1.86841e-04 DD step 14641499 load imb.: force 20.4% Step Time Lambda 14641500 292830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97318e+03 1.21833e+04 3.36492e+01 7.37470e+01 -9.09442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48967e+04 -1.52062e+04 -1.25783e+05 3.09836e+04 -9.47996e+04 Temperature Pressure (bar) Constr. rmsd 2.96373e+02 7.11788e+01 2.11868e-04 DD step 14641999 load imb.: force 22.3% Step Time Lambda 14642000 292840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04603e+03 1.21009e+04 2.18507e+01 6.92139e+01 -9.11375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43791e+04 -1.51199e+04 -1.25398e+05 3.12788e+04 -9.41197e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 3.69825e-01 1.90811e-04 DD step 14642499 load imb.: force 19.8% Step Time Lambda 14642500 292850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88429e+03 1.23195e+04 1.55021e+01 5.23986e+01 -9.08525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48273e+04 -1.52357e+04 -1.25644e+05 3.16772e+04 -9.39665e+04 Temperature Pressure (bar) Constr. rmsd 3.03008e+02 -2.68770e+01 1.98338e-04 DD step 14642999 load imb.: force 21.5% Step Time Lambda 14643000 292860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23429e+03 1.20720e+04 2.81724e+01 8.43222e+01 -9.14556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47561e+04 -1.52918e+04 -1.26085e+05 3.17082e+04 -9.43765e+04 Temperature Pressure (bar) Constr. rmsd 3.03305e+02 -5.16805e+00 1.95687e-04 DD step 14643499 load imb.: force 17.3% Step Time Lambda 14643500 292870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00001e+03 1.24521e+04 3.32527e+01 5.83111e+01 -9.14867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52875e+04 -1.54126e+04 -1.26643e+05 3.11385e+04 -9.55045e+04 Temperature Pressure (bar) Constr. rmsd 2.97855e+02 -4.69784e+01 1.99653e-04 DD step 14643999 load imb.: force 18.6% Step Time Lambda 14644000 292880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23538e+03 1.22219e+04 3.98023e+01 6.06960e+01 -9.18219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46994e+04 -1.52848e+04 -1.26248e+05 3.08607e+04 -9.53876e+04 Temperature Pressure (bar) Constr. rmsd 2.95198e+02 5.18293e+01 1.90294e-04 DD step 14644499 load imb.: force 19.2% Step Time Lambda 14644500 292890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89750e+03 1.23284e+04 2.69055e+01 6.03369e+01 -9.10501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44532e+04 -1.52622e+04 -1.25452e+05 3.06112e+04 -9.48413e+04 Temperature Pressure (bar) Constr. rmsd 2.92811e+02 -9.91692e+01 1.99472e-04 DD step 14644999 load imb.: force 19.7% Step Time Lambda 14645000 292900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16930e+03 1.23954e+04 3.19048e+01 5.06308e+01 -9.18768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47199e+04 -1.53823e+04 -1.26332e+05 3.17005e+04 -9.46313e+04 Temperature Pressure (bar) Constr. rmsd 3.03230e+02 -2.36207e+01 2.12071e-04 DD step 14645499 load imb.: force 19.0% Step Time Lambda 14645500 292910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06591e+03 1.24609e+04 3.17966e+01 5.90575e+01 -9.14692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53076e+04 -1.53481e+04 -1.26507e+05 3.13892e+04 -9.51180e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 -9.35039e+00 1.98292e-04 DD step 14645999 load imb.: force 19.6% Step Time Lambda 14646000 292920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98664e+03 1.22755e+04 2.16542e+01 7.39483e+01 -9.16815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46074e+04 -1.53628e+04 -1.26294e+05 3.15115e+04 -9.47825e+04 Temperature Pressure (bar) Constr. rmsd 3.01423e+02 -4.71119e+01 1.99113e-04 DD step 14646499 load imb.: force 21.0% Step Time Lambda 14646500 292930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96150e+03 1.23559e+04 2.62733e+01 5.58247e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47360e+04 -1.52784e+04 -1.25982e+05 3.13692e+04 -9.46129e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 -1.22741e+02 1.94331e-04 DD step 14646999 load imb.: force 24.3% Step Time Lambda 14647000 292940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00989e+03 1.22544e+04 2.41667e+01 5.55535e+01 -9.07600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47001e+04 -1.52933e+04 -1.25409e+05 3.13431e+04 -9.40663e+04 Temperature Pressure (bar) Constr. rmsd 2.99812e+02 -7.59219e+00 2.00251e-04 DD step 14647499 load imb.: force 17.0% Step Time Lambda 14647500 292950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12678e+03 1.24154e+04 3.85070e+01 6.25189e+01 -9.14393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50663e+04 -1.53299e+04 -1.26192e+05 3.14383e+04 -9.47540e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 3.24189e+01 2.01716e-04 DD step 14647999 load imb.: force 20.1% Step Time Lambda 14648000 292960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05374e+03 1.24478e+04 3.69378e+01 7.24204e+01 -9.10321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55285e+04 -1.52716e+04 -1.26221e+05 3.15820e+04 -9.46393e+04 Temperature Pressure (bar) Constr. rmsd 3.02097e+02 2.92861e+01 1.98206e-04 DD step 14648499 load imb.: force 21.6% Step Time Lambda 14648500 292970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02296e+03 1.23276e+04 3.97218e+01 5.41048e+01 -9.14628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44756e+04 -1.52354e+04 -1.25729e+05 3.11514e+04 -9.45781e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 3.91144e+01 2.00011e-04 DD step 14648999 load imb.: force 18.8% Step Time Lambda 14649000 292980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15293e+03 1.22701e+04 3.36063e+01 5.99236e+01 -9.18871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48860e+04 -1.52089e+04 -1.26465e+05 3.15002e+04 -9.49653e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 1.41186e+01 2.11686e-04 DD step 14649499 load imb.: force 18.8% Step Time Lambda 14649500 292990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23594e+03 1.21536e+04 3.76348e+01 6.15629e+01 -9.16327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43634e+04 -1.53107e+04 -1.25818e+05 3.13257e+04 -9.44924e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 3.08474e+01 1.99112e-04 DD step 14649999 load imb.: force 17.9% Step Time Lambda 14650000 293000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05116e+03 1.24090e+04 3.31370e+01 5.34905e+01 -9.09556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53912e+04 -1.54314e+04 -1.26231e+05 3.13638e+04 -9.48676e+04 Temperature Pressure (bar) Constr. rmsd 3.00010e+02 -7.06611e+01 1.98758e-04 DD step 14650499 load imb.: force 22.3% Step Time Lambda 14650500 293010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06966e+03 1.22555e+04 2.23072e+01 8.42512e+01 -9.10782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51671e+04 -1.53831e+04 -1.26197e+05 3.11281e+04 -9.50686e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 -2.43095e+01 1.92763e-04 DD step 14650999 load imb.: force 18.1% Step Time Lambda 14651000 293020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05378e+03 1.23281e+04 4.21162e+01 7.61575e+01 -9.11203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47274e+04 -1.53180e+04 -1.25666e+05 3.14980e+04 -9.41676e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 1.08476e+00 2.00340e-04 DD step 14651499 load imb.: force 17.9% Step Time Lambda 14651500 293030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00762e+03 1.22871e+04 3.35766e+01 5.27232e+01 -9.11070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46213e+04 -1.52269e+04 -1.25574e+05 3.16008e+04 -9.39733e+04 Temperature Pressure (bar) Constr. rmsd 3.02277e+02 -2.56500e+01 1.96848e-04 DD step 14651999 load imb.: force 18.2% Step Time Lambda 14652000 293040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90405e+03 1.23058e+04 3.78211e+01 5.67611e+01 -9.11496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48000e+04 -1.52491e+04 -1.25894e+05 3.18350e+04 -9.40593e+04 Temperature Pressure (bar) Constr. rmsd 3.04517e+02 2.33368e+01 2.04562e-04 DD step 14652499 load imb.: force 18.5% Step Time Lambda 14652500 293050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04399e+03 1.21280e+04 2.38039e+01 5.61458e+01 -9.09602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53207e+04 -1.53681e+04 -1.26397e+05 3.15390e+04 -9.48580e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 -7.90449e+00 1.92821e-04 DD step 14652999 load imb.: force 18.5% Step Time Lambda 14653000 293060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17661e+03 1.21237e+04 2.99524e+01 8.13116e+01 -9.12822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47219e+04 -1.53396e+04 -1.25932e+05 3.11792e+04 -9.47529e+04 Temperature Pressure (bar) Constr. rmsd 2.98244e+02 -5.10241e+01 1.89030e-04 DD step 14653499 load imb.: force 18.4% Step Time Lambda 14653500 293070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09231e+03 1.22864e+04 2.97211e+01 6.19673e+01 -9.14106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49524e+04 -1.53099e+04 -1.26203e+05 3.12681e+04 -9.49344e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 -4.53127e+01 1.99463e-04 DD step 14653999 load imb.: force 18.1% Step Time Lambda 14654000 293080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01873e+03 1.22576e+04 2.80938e+01 5.83099e+01 -9.13069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54552e+04 -1.53206e+04 -1.26720e+05 3.13766e+04 -9.53434e+04 Temperature Pressure (bar) Constr. rmsd 3.00133e+02 -4.67888e+01 1.98053e-04 DD step 14654499 load imb.: force 17.9% Step Time Lambda 14654500 293090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80107e+03 1.23542e+04 3.53863e+01 5.69512e+01 -9.16565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47000e+04 -1.52690e+04 -1.26378e+05 3.12205e+04 -9.51574e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 -9.73979e+01 1.76783e-04 DD step 14654999 load imb.: force 18.5% Step Time Lambda 14655000 293100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01142e+03 1.23514e+04 2.14806e+01 5.30155e+01 -9.18515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53110e+04 -1.53214e+04 -1.27046e+05 3.05756e+04 -9.64708e+04 Temperature Pressure (bar) Constr. rmsd 2.92471e+02 -4.49965e+01 1.87748e-04 DD step 14655499 load imb.: force 18.1% Step Time Lambda 14655500 293110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10389e+03 1.24470e+04 2.55052e+01 5.80897e+01 -9.13419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59138e+04 -1.54068e+04 -1.27028e+05 3.11366e+04 -9.58914e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 4.27763e+00 1.91831e-04 DD step 14655999 load imb.: force 19.8% Step Time Lambda 14656000 293120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83577e+03 1.22194e+04 3.78148e+01 5.09467e+01 -9.10955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47634e+04 -1.51907e+04 -1.25906e+05 3.10628e+04 -9.48430e+04 Temperature Pressure (bar) Constr. rmsd 2.97130e+02 -4.74353e+01 1.95544e-04 DD step 14656499 load imb.: force 16.9% Step Time Lambda 14656500 293130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08094e+03 1.22078e+04 3.69162e+01 5.13619e+01 -9.13230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54472e+04 -1.51556e+04 -1.26549e+05 3.14435e+04 -9.51053e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 3.02316e+01 1.88267e-04 DD step 14656999 load imb.: force 20.2% Step Time Lambda 14657000 293140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96352e+03 1.21132e+04 2.51492e+01 7.10383e+01 -9.12915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50224e+04 -1.52028e+04 -1.26344e+05 3.09375e+04 -9.54063e+04 Temperature Pressure (bar) Constr. rmsd 2.95933e+02 4.95208e+01 1.93468e-04 DD step 14657499 load imb.: force 19.2% Step Time Lambda 14657500 293150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03414e+03 1.21634e+04 2.77389e+01 7.11730e+01 -9.07695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50441e+04 -1.53664e+04 -1.25883e+05 3.12869e+04 -9.45966e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 -7.88802e+01 1.95875e-04 DD step 14657999 load imb.: force 16.9% Step Time Lambda 14658000 293160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09417e+03 1.21608e+04 5.09770e+01 7.88258e+01 -9.13377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45056e+04 -1.51478e+04 -1.25606e+05 3.11786e+04 -9.44276e+04 Temperature Pressure (bar) Constr. rmsd 2.98239e+02 1.24226e+01 1.98102e-04 DD step 14658499 load imb.: force 24.1% Step Time Lambda 14658500 293170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11130e+03 1.23887e+04 1.92917e+01 8.50482e+01 -9.06642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56583e+04 -1.54744e+04 -1.26193e+05 3.15678e+04 -9.46247e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 1.27525e+01 1.97472e-04 DD step 14658999 load imb.: force 19.1% Step Time Lambda 14659000 293180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12179e+03 1.20826e+04 2.48208e+01 6.24725e+01 -9.13645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44137e+04 -1.52257e+04 -1.25712e+05 3.13097e+04 -9.44025e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 -5.34017e+01 1.88049e-04 DD step 14659499 load imb.: force 18.7% Step Time Lambda 14659500 293190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04956e+03 1.24122e+04 2.74637e+01 1.03553e+02 -9.09985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57888e+04 -1.54224e+04 -1.26617e+05 3.10836e+04 -9.55332e+04 Temperature Pressure (bar) Constr. rmsd 2.97330e+02 -3.57642e+01 1.89714e-04 DD step 14659999 load imb.: force 17.7% Step Time Lambda 14660000 293200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09410e+03 1.22634e+04 3.06174e+01 5.59263e+01 -9.09853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48490e+04 -1.52338e+04 -1.25624e+05 3.13791e+04 -9.42450e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 -7.94513e+01 2.02142e-04 DD step 14660499 load imb.: force 19.1% Step Time Lambda 14660500 293210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06714e+03 1.19881e+04 1.78110e+01 6.47550e+01 -9.07317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45391e+04 -1.52291e+04 -1.25362e+05 3.09393e+04 -9.44228e+04 Temperature Pressure (bar) Constr. rmsd 2.95949e+02 -4.55467e+01 1.95825e-04 DD step 14660999 load imb.: force 18.9% Step Time Lambda 14661000 293220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18427e+03 1.22262e+04 2.07362e+01 6.53972e+01 -9.11660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54037e+04 -1.53334e+04 -1.26406e+05 3.15655e+04 -9.48410e+04 Temperature Pressure (bar) Constr. rmsd 3.01939e+02 -3.85447e+01 1.94794e-04 DD step 14661499 load imb.: force 20.5% Step Time Lambda 14661500 293230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27285e+03 1.22896e+04 5.45425e+01 5.19896e+01 -9.11160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44321e+04 -1.53979e+04 -1.25277e+05 3.12252e+04 -9.40520e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 -7.81064e+01 1.92085e-04 DD step 14661999 load imb.: force 24.4% Step Time Lambda 14662000 293240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91311e+03 1.23611e+04 2.34678e+01 4.67421e+01 -9.13825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52317e+04 -1.54278e+04 -1.26698e+05 3.13463e+04 -9.53512e+04 Temperature Pressure (bar) Constr. rmsd 2.99842e+02 -2.49702e+01 2.06804e-04 DD step 14662499 load imb.: force 19.3% Step Time Lambda 14662500 293250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17767e+03 1.23278e+04 2.37547e+01 8.94499e+01 -9.18413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48174e+04 -1.52267e+04 -1.26267e+05 3.12748e+04 -9.49920e+04 Temperature Pressure (bar) Constr. rmsd 2.99158e+02 -2.18509e+01 2.03605e-04 DD step 14662999 load imb.: force 19.7% Step Time Lambda 14663000 293260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02770e+03 1.21536e+04 1.99326e+01 6.01560e+01 -9.13803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41374e+04 -1.52117e+04 -1.25468e+05 3.17421e+04 -9.37259e+04 Temperature Pressure (bar) Constr. rmsd 3.03628e+02 -1.51494e+01 1.96095e-04 DD step 14663499 load imb.: force 22.5% Step Time Lambda 14663500 293270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90743e+03 1.21002e+04 3.44399e+01 7.80078e+01 -9.17724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40821e+04 -1.51698e+04 -1.25904e+05 3.11547e+04 -9.47495e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 -1.40272e+02 1.85872e-04 DD step 14663999 load imb.: force 23.7% Step Time Lambda 14664000 293280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07052e+03 1.22297e+04 5.04142e+01 6.74299e+01 -9.09278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48564e+04 -1.53751e+04 -1.25741e+05 3.19756e+04 -9.37657e+04 Temperature Pressure (bar) Constr. rmsd 3.05862e+02 6.85456e+01 1.89179e-04 DD step 14664499 load imb.: force 20.1% Step Time Lambda 14664500 293290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13479e+03 1.21584e+04 3.83528e+01 6.57117e+01 -9.11237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49348e+04 -1.52487e+04 -1.25910e+05 3.20212e+04 -9.38887e+04 Temperature Pressure (bar) Constr. rmsd 3.06298e+02 4.69307e+01 1.94863e-04 DD step 14664999 load imb.: force 20.8% Step Time Lambda 14665000 293300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19555e+03 1.23086e+04 2.53159e+01 4.97452e+01 -9.10455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50568e+04 -1.54406e+04 -1.25964e+05 3.15980e+04 -9.43656e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 2.71121e+00 1.99368e-04 DD step 14665499 load imb.: force 20.6% Step Time Lambda 14665500 293310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96594e+03 1.24831e+04 2.46975e+01 9.17924e+01 -9.11378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51310e+04 -1.52522e+04 -1.25955e+05 3.15474e+04 -9.44081e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 6.58912e+01 2.03579e-04 DD step 14665999 load imb.: force 18.7% Step Time Lambda 14666000 293320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96677e+03 1.23112e+04 2.25634e+01 5.22027e+01 -9.15530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48890e+04 -1.52590e+04 -1.26348e+05 3.13254e+04 -9.50229e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 -1.70451e+01 1.99527e-04 DD step 14666499 load imb.: force 19.5% Step Time Lambda 14666500 293330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85702e+03 1.22502e+04 1.96573e+01 5.50758e+01 -9.09511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43690e+04 -1.52259e+04 -1.25364e+05 3.17769e+04 -9.35872e+04 Temperature Pressure (bar) Constr. rmsd 3.03961e+02 -8.88164e+01 2.14009e-04 DD step 14666999 load imb.: force 22.0% Step Time Lambda 14667000 293340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99073e+03 1.23639e+04 2.66074e+01 6.23753e+01 -9.12924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50653e+04 -1.53539e+04 -1.26268e+05 3.10436e+04 -9.52244e+04 Temperature Pressure (bar) Constr. rmsd 2.96947e+02 -3.56476e+01 1.92746e-04 DD step 14667499 load imb.: force 16.6% Step Time Lambda 14667500 293350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11420e+03 1.22040e+04 1.28201e+01 4.27629e+01 -9.16516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44933e+04 -1.52618e+04 -1.26033e+05 3.10696e+04 -9.49632e+04 Temperature Pressure (bar) Constr. rmsd 2.97196e+02 -3.57399e+01 1.87188e-04 DD step 14667999 load imb.: force 24.0% Step Time Lambda 14668000 293360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08653e+03 1.23746e+04 2.83789e+01 6.78777e+01 -9.14220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52235e+04 -1.53500e+04 -1.26438e+05 3.16630e+04 -9.47751e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 4.16053e+01 2.02326e-04 DD step 14668499 load imb.: force 20.0% Step Time Lambda 14668500 293370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98748e+03 1.24330e+04 2.36571e+01 6.78448e+01 -9.15282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53333e+04 -1.53782e+04 -1.26728e+05 3.13534e+04 -9.53744e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 -3.06717e+01 1.89764e-04 DD step 14668999 load imb.: force 20.7% Step Time Lambda 14669000 293380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12441e+03 1.23376e+04 2.80598e+01 7.38722e+01 -9.09789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53860e+04 -1.53567e+04 -1.26158e+05 3.12507e+04 -9.49070e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 3.14329e+01 1.87999e-04 DD step 14669499 load imb.: force 20.2% Step Time Lambda 14669500 293390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07317e+03 1.21340e+04 2.04025e+01 5.65321e+01 -9.13677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45554e+04 -1.52561e+04 -1.25895e+05 3.15200e+04 -9.43750e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 -1.37699e+01 1.94498e-04 DD step 14669999 load imb.: force 17.8% Step Time Lambda 14670000 293400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12212e+03 1.24242e+04 3.37494e+01 5.25348e+01 -9.09723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49298e+04 -1.53474e+04 -1.25617e+05 3.12645e+04 -9.43524e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 -9.64849e+01 1.97367e-04 DD step 14670499 load imb.: force 17.8% Step Time Lambda 14670500 293410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23402e+03 1.20605e+04 1.65618e+01 5.56696e+01 -9.13972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44764e+04 -1.52316e+04 -1.25738e+05 3.12795e+04 -9.44590e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 -8.67520e+00 2.02893e-04 DD step 14670999 load imb.: force 16.4% Step Time Lambda 14671000 293420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08490e+03 1.21601e+04 2.81486e+01 4.92932e+01 -9.12692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46745e+04 -1.52333e+04 -1.25854e+05 3.14667e+04 -9.43878e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 -7.00369e+00 1.85945e-04 DD step 14671499 load imb.: force 18.5% Step Time Lambda 14671500 293430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05072e+03 1.24141e+04 2.76771e+01 5.19678e+01 -9.10598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50763e+04 -1.53730e+04 -1.25965e+05 3.17892e+04 -9.41754e+04 Temperature Pressure (bar) Constr. rmsd 3.04080e+02 -1.79406e+01 1.96288e-04 DD step 14671999 load imb.: force 17.7% Step Time Lambda 14672000 293440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01185e+03 1.21573e+04 2.16130e+01 4.54282e+01 -9.15400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45539e+04 -1.53012e+04 -1.26159e+05 3.14129e+04 -9.47461e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 -6.16361e+01 1.88117e-04 DD step 14672499 load imb.: force 18.8% Step Time Lambda 14672500 293450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98369e+03 1.23345e+04 4.26283e+01 5.46043e+01 -9.14091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45254e+04 -1.52678e+04 -1.25787e+05 3.15247e+04 -9.42622e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 -2.64707e+01 1.93102e-04 DD step 14672999 load imb.: force 19.2% Step Time Lambda 14673000 293460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21631e+03 1.20395e+04 2.24637e+01 4.47988e+01 -9.16598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41256e+04 -1.50914e+04 -1.25554e+05 3.12471e+04 -9.43066e+04 Temperature Pressure (bar) Constr. rmsd 2.98894e+02 -3.80929e+01 1.95649e-04 DD step 14673499 load imb.: force 18.1% Step Time Lambda 14673500 293470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11529e+03 1.22145e+04 2.68101e+01 5.85002e+01 -9.12623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45874e+04 -1.52811e+04 -1.25716e+05 3.13447e+04 -9.43710e+04 Temperature Pressure (bar) Constr. rmsd 2.99827e+02 -1.63437e+01 1.92597e-04 DD step 14673999 load imb.: force 18.8% Step Time Lambda 14674000 293480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14372e+03 1.23540e+04 3.83778e+01 6.30358e+01 -9.13594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52367e+04 -1.53257e+04 -1.26323e+05 3.20844e+04 -9.42382e+04 Temperature Pressure (bar) Constr. rmsd 3.06903e+02 4.50571e+01 2.01976e-04 DD step 14674499 load imb.: force 19.9% Step Time Lambda 14674500 293490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93251e+03 1.22456e+04 2.66937e+01 5.13631e+01 -9.05453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43512e+04 -1.51177e+04 -1.24758e+05 3.13459e+04 -9.34122e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 -7.50722e-01 1.90318e-04 DD step 14674999 load imb.: force 17.9% Step Time Lambda 14675000 293500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18764e+03 1.22709e+04 3.57752e+01 5.68840e+01 -9.15902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47499e+04 -1.52684e+04 -1.26057e+05 3.07545e+04 -9.53028e+04 Temperature Pressure (bar) Constr. rmsd 2.94181e+02 2.72351e+01 1.89676e-04 DD step 14675499 load imb.: force 22.0% Step Time Lambda 14675500 293510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00390e+03 1.21978e+04 1.99677e+01 6.93869e+01 -9.15307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43800e+04 -1.52602e+04 -1.25880e+05 3.12062e+04 -9.46736e+04 Temperature Pressure (bar) Constr. rmsd 2.98503e+02 2.05639e+01 1.92971e-04 DD step 14675999 load imb.: force 22.7% Step Time Lambda 14676000 293520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04529e+03 1.21125e+04 3.19804e+01 7.68773e+01 -9.16309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40102e+04 -1.51630e+04 -1.25537e+05 3.17966e+04 -9.37409e+04 Temperature Pressure (bar) Constr. rmsd 3.04150e+02 3.57456e+01 2.00662e-04 DD step 14676499 load imb.: force 20.8% Step Time Lambda 14676500 293530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04404e+03 1.21805e+04 3.40916e+01 4.54586e+01 -9.16475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42248e+04 -1.52233e+04 -1.25792e+05 3.15190e+04 -9.42726e+04 Temperature Pressure (bar) Constr. rmsd 3.01494e+02 -1.44693e+01 1.98194e-04 DD step 14676999 load imb.: force 23.4% Step Time Lambda 14677000 293540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90689e+03 1.21216e+04 3.61243e+01 5.43059e+01 -9.11238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46091e+04 -1.50963e+04 -1.25710e+05 3.11680e+04 -9.45424e+04 Temperature Pressure (bar) Constr. rmsd 2.98137e+02 4.42158e+01 1.92685e-04 DD step 14677499 load imb.: force 19.1% Step Time Lambda 14677500 293550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07794e+03 1.24486e+04 3.50383e+01 5.13871e+01 -9.10849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54200e+04 -1.53800e+04 -1.26272e+05 3.14179e+04 -9.48540e+04 Temperature Pressure (bar) Constr. rmsd 3.00528e+02 -3.17553e+01 1.99437e-04 DD step 14677999 load imb.: force 18.7% Step Time Lambda 14678000 293560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08240e+03 1.22203e+04 4.32854e+01 8.01029e+01 -9.10584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49930e+04 -1.52264e+04 -1.25852e+05 3.12959e+04 -9.45558e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 6.08568e+01 1.95612e-04 DD step 14678499 load imb.: force 19.2% Step Time Lambda 14678500 293570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83452e+03 1.23595e+04 3.83218e+01 5.65281e+01 -9.17286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53361e+04 -1.52981e+04 -1.27074e+05 3.08775e+04 -9.61965e+04 Temperature Pressure (bar) Constr. rmsd 2.95358e+02 4.76391e+01 1.96826e-04 DD step 14678999 load imb.: force 17.9% Step Time Lambda 14679000 293580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04676e+03 1.23050e+04 4.05171e+01 5.13902e+01 -9.08717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50152e+04 -1.52761e+04 -1.25719e+05 3.16076e+04 -9.41117e+04 Temperature Pressure (bar) Constr. rmsd 3.02342e+02 -3.02747e+00 1.95940e-04 DD step 14679499 load imb.: force 22.0% Step Time Lambda 14679500 293590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99600e+03 1.21522e+04 1.60929e+01 5.77943e+01 -9.12206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51769e+04 -1.52161e+04 -1.26392e+05 3.20005e+04 -9.43910e+04 Temperature Pressure (bar) Constr. rmsd 3.06101e+02 -5.85668e+01 1.99956e-04 DD step 14679999 load imb.: force 17.5% Step Time Lambda 14680000 293600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00145e+03 1.20980e+04 2.27795e+01 5.46106e+01 -9.13888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50056e+04 -1.51876e+04 -1.26405e+05 3.14872e+04 -9.49179e+04 Temperature Pressure (bar) Constr. rmsd 3.01190e+02 9.12367e+01 1.98436e-04 DD step 14680499 load imb.: force 24.4% Step Time Lambda 14680500 293610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15187e+03 1.22038e+04 2.62791e+01 6.86671e+01 -9.06753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57022e+04 -1.52084e+04 -1.26135e+05 3.17159e+04 -9.44194e+04 Temperature Pressure (bar) Constr. rmsd 3.03378e+02 1.39643e+02 1.99502e-04 DD step 14680999 load imb.: force 19.0% Step Time Lambda 14681000 293620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05983e+03 1.20927e+04 3.21298e+01 4.12150e+01 -9.09953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45452e+04 -1.53089e+04 -1.25624e+05 3.12171e+04 -9.44065e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 2.59619e+01 1.95421e-04 DD step 14681499 load imb.: force 19.5% Step Time Lambda 14681500 293630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14161e+03 1.21616e+04 1.75957e+01 4.36936e+01 -9.13205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51223e+04 -1.52796e+04 -1.26358e+05 3.13224e+04 -9.50356e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 2.40023e+01 1.84708e-04 DD step 14681999 load imb.: force 21.8% Step Time Lambda 14682000 293640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93643e+03 1.21944e+04 3.91245e+01 4.74668e+01 -9.16436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46039e+04 -1.51929e+04 -1.26223e+05 3.13890e+04 -9.48339e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 -5.02015e+00 1.89817e-04 DD step 14682499 load imb.: force 19.0% Step Time Lambda 14682500 293650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27314e+03 1.23802e+04 3.02716e+01 6.76218e+01 -9.15988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56698e+04 -1.55238e+04 -1.27041e+05 3.15159e+04 -9.55253e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 4.83552e+01 1.99348e-04 DD step 14682999 load imb.: force 17.4% Step Time Lambda 14683000 293660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14145e+03 1.20286e+04 2.46306e+01 6.14576e+01 -9.10260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49408e+04 -1.52029e+04 -1.25914e+05 3.10342e+04 -9.48793e+04 Temperature Pressure (bar) Constr. rmsd 2.96858e+02 3.73186e+01 1.91297e-04 DD step 14683499 load imb.: force 18.1% Step Time Lambda 14683500 293670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23040e+03 1.21125e+04 3.00854e+01 5.27981e+01 -9.15328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44692e+04 -1.53457e+04 -1.25922e+05 3.19287e+04 -9.39931e+04 Temperature Pressure (bar) Constr. rmsd 3.05414e+02 -3.99779e+01 2.00146e-04 DD step 14683999 load imb.: force 19.3% Step Time Lambda 14684000 293680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01180e+03 1.18640e+04 3.68193e+01 6.46907e+01 -9.15559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48339e+04 -1.52216e+04 -1.26634e+05 3.13266e+04 -9.53075e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 1.09039e+02 1.91626e-04 DD step 14684499 load imb.: force 18.5% Step Time Lambda 14684500 293690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25646e+03 1.23257e+04 3.61665e+01 6.84778e+01 -9.07234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46085e+04 -1.53388e+04 -1.24984e+05 3.14919e+04 -9.34920e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 -6.21438e+01 2.00326e-04 DD step 14684999 load imb.: force 18.3% Step Time Lambda 14685000 293700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06404e+03 1.22799e+04 2.74208e+01 8.69922e+01 -9.12948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50307e+04 -1.52398e+04 -1.26107e+05 3.12060e+04 -9.49010e+04 Temperature Pressure (bar) Constr. rmsd 2.98501e+02 -1.03414e+02 1.82293e-04 DD step 14685499 load imb.: force 18.8% Step Time Lambda 14685500 293710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09588e+03 1.22022e+04 4.12906e+01 7.17369e+01 -9.15928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50963e+04 -1.52138e+04 -1.26492e+05 3.15903e+04 -9.49014e+04 Temperature Pressure (bar) Constr. rmsd 3.02177e+02 -7.46439e+01 1.91805e-04 DD step 14685999 load imb.: force 18.9% Step Time Lambda 14686000 293720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82812e+03 1.22838e+04 2.40906e+01 7.58578e+01 -9.11010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46648e+04 -1.52396e+04 -1.25794e+05 3.19198e+04 -9.38737e+04 Temperature Pressure (bar) Constr. rmsd 3.05329e+02 -5.55123e+01 1.90050e-04 DD step 14686499 load imb.: force 19.9% Step Time Lambda 14686500 293730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15771e+03 1.21425e+04 2.86892e+01 5.43083e+01 -9.11084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46430e+04 -1.51026e+04 -1.25471e+05 3.15771e+04 -9.38937e+04 Temperature Pressure (bar) Constr. rmsd 3.02050e+02 5.83122e+01 2.14298e-04 DD step 14686999 load imb.: force 20.8% Step Time Lambda 14687000 293740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12404e+03 1.22416e+04 3.16070e+01 4.37386e+01 -9.15188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42263e+04 -1.52656e+04 -1.25570e+05 3.09301e+04 -9.46395e+04 Temperature Pressure (bar) Constr. rmsd 2.95862e+02 -4.04731e+01 1.94036e-04 DD step 14687499 load imb.: force 18.6% Step Time Lambda 14687500 293750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07116e+03 1.22211e+04 2.69282e+01 5.90112e+01 -9.12507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52254e+04 -1.52979e+04 -1.26396e+05 3.14432e+04 -9.49526e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 2.64192e+01 1.95050e-04 DD step 14687999 load imb.: force 18.9% Step Time Lambda 14688000 293760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91362e+03 1.20493e+04 2.19354e+01 6.28390e+01 -9.15382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50040e+04 -1.52084e+04 -1.26703e+05 3.11908e+04 -9.55122e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 -2.41882e+01 1.92584e-04 DD step 14688499 load imb.: force 18.8% Step Time Lambda 14688500 293770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78550e+03 1.22522e+04 3.33893e+01 5.53650e+01 -9.08685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49648e+04 -1.52098e+04 -1.25917e+05 3.16852e+04 -9.42314e+04 Temperature Pressure (bar) Constr. rmsd 3.03085e+02 -4.97819e+01 1.93461e-04 DD step 14688999 load imb.: force 16.8% Step Time Lambda 14689000 293780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97575e+03 1.21150e+04 2.23784e+01 7.59066e+01 -9.12693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42688e+04 -1.52472e+04 -1.25596e+05 3.11346e+04 -9.44617e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 5.06081e+01 1.99514e-04 DD step 14689499 load imb.: force 20.5% Step Time Lambda 14689500 293790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13806e+03 1.23268e+04 2.59529e+01 5.98700e+01 -9.11254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52290e+04 -1.52763e+04 -1.26080e+05 3.13821e+04 -9.46978e+04 Temperature Pressure (bar) Constr. rmsd 3.00185e+02 -6.58358e+01 1.96942e-04 DD step 14689999 load imb.: force 18.5% Step Time Lambda 14690000 293800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12746e+03 1.22283e+04 3.05416e+01 6.32958e+01 -9.10750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51360e+04 -1.53211e+04 -1.26082e+05 3.11083e+04 -9.49742e+04 Temperature Pressure (bar) Constr. rmsd 2.97566e+02 -2.72448e+01 1.86202e-04 DD step 14690499 load imb.: force 17.7% Step Time Lambda 14690500 293810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08663e+03 1.22221e+04 2.78103e+01 5.72538e+01 -9.12223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.53425e+04 -1.25587e+05 3.13716e+04 -9.42150e+04 Temperature Pressure (bar) Constr. rmsd 3.00085e+02 6.66758e+01 1.86009e-04 DD step 14690999 load imb.: force 19.3% Step Time Lambda 14691000 293820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97816e+03 1.23737e+04 3.06033e+01 7.86289e+01 -9.08052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49323e+04 -1.53087e+04 -1.25585e+05 3.15008e+04 -9.40843e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 9.56526e+00 1.91907e-04 DD step 14691499 load imb.: force 17.8% Step Time Lambda 14691500 293830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06614e+03 1.21473e+04 3.02200e+01 7.65820e+01 -9.04120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50727e+04 -1.52378e+04 -1.25402e+05 3.11672e+04 -9.42350e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 6.27491e+01 2.05594e-04 DD step 14691999 load imb.: force 17.5% Step Time Lambda 14692000 293840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30881e+03 1.22608e+04 3.40782e+01 6.52027e+01 -9.09771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52007e+04 -1.53123e+04 -1.25821e+05 3.14493e+04 -9.43719e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 1.19254e+01 1.98830e-04 DD step 14692499 load imb.: force 21.1% Step Time Lambda 14692500 293850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01344e+03 1.22075e+04 1.96922e+01 6.17669e+01 -9.13814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52986e+04 -1.52519e+04 -1.26629e+05 3.12788e+04 -9.53507e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 -1.49833e+01 2.00503e-04 DD step 14692999 load imb.: force 18.6% Step Time Lambda 14693000 293860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04519e+03 1.22724e+04 3.51000e+01 4.62104e+01 -9.14476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49982e+04 -1.53323e+04 -1.26379e+05 3.14826e+04 -9.48967e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 4.58091e+01 1.94517e-04 DD step 14693499 load imb.: force 21.3% Step Time Lambda 14693500 293870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06465e+03 1.22660e+04 4.23773e+01 4.17213e+01 -9.10561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53753e+04 -1.52235e+04 -1.26240e+05 3.13447e+04 -9.48955e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 -5.09331e+01 1.96843e-04 DD step 14693999 load imb.: force 20.9% Step Time Lambda 14694000 293880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95246e+03 1.23163e+04 3.48522e+01 5.71484e+01 -9.13271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48915e+04 -1.53824e+04 -1.26240e+05 3.18692e+04 -9.43711e+04 Temperature Pressure (bar) Constr. rmsd 3.04844e+02 1.75267e+01 1.94230e-04 DD step 14694499 load imb.: force 19.5% Step Time Lambda 14694500 293890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14064e+03 1.21779e+04 4.52662e+01 4.54265e+01 -9.11239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44626e+04 -1.52677e+04 -1.25445e+05 3.15387e+04 -9.39062e+04 Temperature Pressure (bar) Constr. rmsd 3.01683e+02 -2.98552e+01 2.08066e-04 DD step 14694999 load imb.: force 18.3% Step Time Lambda 14695000 293900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05168e+03 1.21590e+04 3.09177e+01 7.34436e+01 -9.10056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47276e+04 -1.52115e+04 -1.25630e+05 3.13284e+04 -9.43013e+04 Temperature Pressure (bar) Constr. rmsd 2.99672e+02 2.51519e+01 1.91697e-04 DD step 14695499 load imb.: force 18.1% Step Time Lambda 14695500 293910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98453e+03 1.21851e+04 2.55364e+01 6.42963e+01 -9.12274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44410e+04 -1.51935e+04 -1.25602e+05 3.13005e+04 -9.43019e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 -4.46473e+01 1.94140e-04 DD step 14695999 load imb.: force 18.4% Step Time Lambda 14696000 293920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96333e+03 1.21127e+04 2.77822e+01 5.20169e+01 -9.09547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46582e+04 -1.51645e+04 -1.25622e+05 3.15207e+04 -9.41008e+04 Temperature Pressure (bar) Constr. rmsd 3.01511e+02 1.10772e+01 1.99814e-04 DD step 14696499 load imb.: force 19.2% Step Time Lambda 14696500 293930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02010e+03 1.22095e+04 3.58220e+01 5.04217e+01 -9.18488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50896e+04 -1.52670e+04 -1.26890e+05 3.14424e+04 -9.54472e+04 Temperature Pressure (bar) Constr. rmsd 3.00762e+02 2.52041e+00 2.08981e-04 DD step 14696999 load imb.: force 18.2% Step Time Lambda 14697000 293940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16687e+03 1.23034e+04 3.24437e+01 7.58591e+01 -9.10000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52101e+04 -1.53714e+04 -1.26003e+05 3.12584e+04 -9.47446e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 3.46459e+01 1.83786e-04 DD step 14697499 load imb.: force 20.2% Step Time Lambda 14697500 293950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15716e+03 1.24930e+04 1.95789e+01 8.99783e+01 -9.08136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56933e+04 -1.53893e+04 -1.26137e+05 3.16356e+04 -9.45009e+04 Temperature Pressure (bar) Constr. rmsd 3.02610e+02 5.51279e+01 1.92578e-04 DD step 14697999 load imb.: force 17.2% Step Time Lambda 14698000 293960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11632e+03 1.20781e+04 2.41739e+01 7.09233e+01 -9.11312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45244e+04 -1.51733e+04 -1.25539e+05 3.10169e+04 -9.45226e+04 Temperature Pressure (bar) Constr. rmsd 2.96691e+02 1.05965e+01 1.97541e-04 DD step 14698499 load imb.: force 19.4% Step Time Lambda 14698500 293970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01434e+03 1.21488e+04 1.85732e+01 7.89026e+01 -9.14469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49406e+04 -1.52434e+04 -1.26370e+05 3.11045e+04 -9.52658e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 -4.14596e+00 1.88656e-04 DD step 14698999 load imb.: force 16.7% Step Time Lambda 14699000 293980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06658e+03 1.24114e+04 2.13531e+01 5.33478e+01 -9.10163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54146e+04 -1.52683e+04 -1.26147e+05 3.15552e+04 -9.45913e+04 Temperature Pressure (bar) Constr. rmsd 3.01841e+02 7.37201e+01 2.04079e-04 DD step 14699499 load imb.: force 18.9% Step Time Lambda 14699500 293990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85470e+03 1.23541e+04 3.49423e+01 8.09027e+01 -9.14464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48867e+04 -1.52776e+04 -1.26286e+05 3.09033e+04 -9.53827e+04 Temperature Pressure (bar) Constr. rmsd 2.95605e+02 -1.28121e+02 1.87239e-04 DD step 14699999 load imb.: force 19.9% Step Time Lambda 14700000 294000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06286e+03 1.21564e+04 4.48033e+01 6.03379e+01 -9.17924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41896e+04 -1.51241e+04 -1.25782e+05 3.11287e+04 -9.46530e+04 Temperature Pressure (bar) Constr. rmsd 2.97761e+02 -6.33914e+01 1.90730e-04 DD step 14700499 load imb.: force 26.1% Step Time Lambda 14700500 294010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03166e+03 1.20992e+04 2.98156e+01 8.15359e+01 -9.13407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45723e+04 -1.51688e+04 -1.25840e+05 3.11221e+04 -9.47174e+04 Temperature Pressure (bar) Constr. rmsd 2.97698e+02 -4.44382e+01 1.94008e-04 DD step 14700999 load imb.: force 21.4% Step Time Lambda 14701000 294020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18509e+03 1.25822e+04 3.49596e+01 5.72524e+01 -9.12326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50693e+04 -1.55080e+04 -1.25950e+05 3.18796e+04 -9.40708e+04 Temperature Pressure (bar) Constr. rmsd 3.04944e+02 -3.63052e+00 2.10308e-04 DD step 14701499 load imb.: force 18.5% Step Time Lambda 14701500 294030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10108e+03 1.23627e+04 2.75159e+01 7.60799e+01 -9.09148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53049e+04 -1.53582e+04 -1.26011e+05 3.17316e+04 -9.42790e+04 Temperature Pressure (bar) Constr. rmsd 3.03528e+02 -6.56831e+01 1.97143e-04 DD step 14701999 load imb.: force 20.2% Step Time Lambda 14702000 294040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04160e+03 1.23548e+04 5.00003e+01 4.95231e+01 -9.07820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49489e+04 -1.53558e+04 -1.25591e+05 3.13528e+04 -9.42379e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 7.69445e+00 2.02539e-04 DD step 14702499 load imb.: force 19.4% Step Time Lambda 14702500 294050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82673e+03 1.21302e+04 4.54711e+01 5.57245e+01 -9.09605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47781e+04 -1.51486e+04 -1.25829e+05 3.14277e+04 -9.44012e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 4.09595e+01 1.89526e-04 DD step 14702999 load imb.: force 19.9% Step Time Lambda 14703000 294060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13617e+03 1.22900e+04 3.55181e+01 7.79254e+01 -9.12537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52382e+04 -1.51486e+04 -1.26101e+05 3.12494e+04 -9.48515e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 4.21514e+01 2.03555e-04 DD step 14703499 load imb.: force 20.0% Step Time Lambda 14703500 294070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92881e+03 1.23974e+04 3.11506e+01 7.42808e+01 -9.14473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53795e+04 -1.53136e+04 -1.26709e+05 3.20330e+04 -9.46758e+04 Temperature Pressure (bar) Constr. rmsd 3.06411e+02 1.24129e-03 2.03532e-04 DD step 14703999 load imb.: force 17.2% Step Time Lambda 14704000 294080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20955e+03 1.24305e+04 2.53645e+01 5.60962e+01 -9.14575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47991e+04 -1.53203e+04 -1.25855e+05 3.12809e+04 -9.45745e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 -7.63786e+00 1.96060e-04 DD step 14704499 load imb.: force 21.2% Step Time Lambda 14704500 294090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23879e+03 1.20614e+04 2.86943e+01 7.76606e+01 -9.09619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43619e+04 -1.52448e+04 -1.25162e+05 3.17847e+04 -9.33774e+04 Temperature Pressure (bar) Constr. rmsd 3.04036e+02 1.12822e+01 1.96870e-04 DD step 14704999 load imb.: force 20.8% Step Time Lambda 14705000 294100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09299e+03 1.21756e+04 3.06547e+01 5.89688e+01 -9.06619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51515e+04 -1.52892e+04 -1.25745e+05 3.10800e+04 -9.46646e+04 Temperature Pressure (bar) Constr. rmsd 2.97295e+02 6.42730e+01 1.94973e-04 DD step 14705499 load imb.: force 19.4% Step Time Lambda 14705500 294110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05917e+03 1.22476e+04 1.61585e+01 7.46479e+01 -9.10275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44170e+04 -1.51758e+04 -1.25223e+05 3.14665e+04 -9.37562e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 -4.53739e+01 1.99790e-04 DD step 14705999 load imb.: force 20.2% Step Time Lambda 14706000 294120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08884e+03 1.25480e+04 4.45640e+01 5.84831e+01 -9.07570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56713e+04 -1.55025e+04 -1.26191e+05 3.14425e+04 -9.47484e+04 Temperature Pressure (bar) Constr. rmsd 3.00762e+02 9.49547e+01 1.92927e-04 DD step 14706499 load imb.: force 20.9% Step Time Lambda 14706500 294130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26916e+03 1.22760e+04 2.91314e+01 5.14837e+01 -9.11207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51763e+04 -1.53054e+04 -1.25977e+05 3.10060e+04 -9.49705e+04 Temperature Pressure (bar) Constr. rmsd 2.96588e+02 1.10293e+01 1.95939e-04 DD step 14706999 load imb.: force 20.7% Step Time Lambda 14707000 294140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94203e+03 1.21008e+04 2.41943e+01 3.82694e+01 -9.09116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49614e+04 -1.51415e+04 -1.25909e+05 3.14692e+04 -9.44400e+04 Temperature Pressure (bar) Constr. rmsd 3.01019e+02 2.40555e+01 2.05305e-04 DD step 14707499 load imb.: force 21.0% Step Time Lambda 14707500 294150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88321e+03 1.23243e+04 4.01222e+01 8.33523e+01 -9.07829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50468e+04 -1.52119e+04 -1.25711e+05 3.17387e+04 -9.39719e+04 Temperature Pressure (bar) Constr. rmsd 3.03596e+02 -5.95798e+01 1.87700e-04 DD step 14707999 load imb.: force 17.2% Step Time Lambda 14708000 294160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13996e+03 1.23121e+04 3.79381e+01 8.38566e+01 -9.14089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45405e+04 -1.52451e+04 -1.25621e+05 3.16700e+04 -9.39507e+04 Temperature Pressure (bar) Constr. rmsd 3.02939e+02 -2.32514e+01 1.96086e-04 DD step 14708499 load imb.: force 21.0% Step Time Lambda 14708500 294170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76258e+03 1.23712e+04 2.65662e+01 5.58957e+01 -9.12734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44283e+04 -1.51679e+04 -1.25653e+05 3.13365e+04 -9.43169e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 -1.21110e+02 1.96126e-04 DD step 14708999 load imb.: force 20.2% Step Time Lambda 14709000 294180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05121e+03 1.21114e+04 2.65132e+01 5.78956e+01 -9.13054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47713e+04 -1.51848e+04 -1.26014e+05 3.12759e+04 -9.47386e+04 Temperature Pressure (bar) Constr. rmsd 2.99169e+02 4.95152e+01 1.96179e-04 DD step 14709499 load imb.: force 21.6% Step Time Lambda 14709500 294190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95470e+03 1.23560e+04 4.19964e+01 7.27833e+01 -9.13765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51477e+04 -1.52044e+04 -1.26303e+05 3.12277e+04 -9.50753e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 2.38945e+01 1.97353e-04 DD step 14709999 load imb.: force 17.5% Step Time Lambda 14710000 294200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99064e+03 1.21765e+04 4.78589e+01 5.93587e+01 -9.08573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47791e+04 -1.52769e+04 -1.25639e+05 3.14435e+04 -9.41954e+04 Temperature Pressure (bar) Constr. rmsd 3.00773e+02 9.05158e+01 1.98047e-04 DD step 14710499 load imb.: force 18.3% Step Time Lambda 14710500 294210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00247e+03 1.22479e+04 3.25494e+01 4.48411e+01 -9.10610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44896e+04 -1.52267e+04 -1.25449e+05 3.13983e+04 -9.40512e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 1.29007e+01 1.98316e-04 DD step 14710999 load imb.: force 21.5% Step Time Lambda 14711000 294220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96375e+03 1.23245e+04 2.56174e+01 5.35506e+01 -9.07547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50208e+04 -1.52299e+04 -1.25638e+05 3.15016e+04 -9.41364e+04 Temperature Pressure (bar) Constr. rmsd 3.01328e+02 8.19154e+01 1.94184e-04 DD step 14711499 load imb.: force 24.9% Step Time Lambda 14711500 294230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99304e+03 1.21383e+04 1.96315e+01 8.76390e+01 -9.08524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46668e+04 -1.53067e+04 -1.25587e+05 3.10614e+04 -9.45259e+04 Temperature Pressure (bar) Constr. rmsd 2.97118e+02 6.54366e+01 1.93698e-04 DD step 14711999 load imb.: force 21.1% Step Time Lambda 14712000 294240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23486e+03 1.22326e+04 3.24944e+01 4.99730e+01 -9.12149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57998e+04 -1.54631e+04 -1.26928e+05 3.12928e+04 -9.56350e+04 Temperature Pressure (bar) Constr. rmsd 2.99331e+02 8.45372e+01 1.89337e-04 DD step 14712499 load imb.: force 18.7% Step Time Lambda 14712500 294250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99572e+03 1.22093e+04 3.82958e+01 6.54351e+01 -9.16479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49673e+04 -1.51745e+04 -1.26481e+05 3.10158e+04 -9.54651e+04 Temperature Pressure (bar) Constr. rmsd 2.96682e+02 2.20795e+01 1.90921e-04 DD step 14712999 load imb.: force 18.9% Step Time Lambda 14713000 294260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04038e+03 1.20853e+04 2.04226e+01 7.50396e+01 -9.13052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48863e+04 -1.51961e+04 -1.26167e+05 3.15984e+04 -9.45681e+04 Temperature Pressure (bar) Constr. rmsd 3.02254e+02 5.31035e+01 2.03068e-04 DD step 14713499 load imb.: force 19.9% Step Time Lambda 14713500 294270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02510e+03 1.21698e+04 2.16508e+01 7.87422e+01 -9.08124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46219e+04 -1.52814e+04 -1.25420e+05 3.12964e+04 -9.41240e+04 Temperature Pressure (bar) Constr. rmsd 2.99365e+02 8.88193e+00 2.01244e-04 DD step 14713999 load imb.: force 20.0% Step Time Lambda 14714000 294280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08922e+03 1.21618e+04 3.53250e+01 7.66879e+01 -9.06300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50534e+04 -1.53415e+04 -1.25662e+05 3.12598e+04 -9.44021e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 -4.73135e+01 2.02074e-04 DD step 14714499 load imb.: force 18.4% Step Time Lambda 14714500 294290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05039e+03 1.22146e+04 3.53510e+01 5.57213e+01 -9.10946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57782e+04 -1.52414e+04 -1.26758e+05 3.11790e+04 -9.55792e+04 Temperature Pressure (bar) Constr. rmsd 2.98242e+02 -5.75304e+01 2.07437e-04 DD step 14714999 load imb.: force 17.9% Step Time Lambda 14715000 294300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16078e+03 1.22309e+04 3.24410e+01 5.91456e+01 -9.14068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55891e+04 -1.52990e+04 -1.26812e+05 3.14073e+04 -9.54043e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 5.98758e+01 1.99013e-04 DD step 14715499 load imb.: force 17.8% Step Time Lambda 14715500 294310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08240e+03 1.23719e+04 2.64810e+01 6.78171e+01 -9.17863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49830e+04 -1.53573e+04 -1.26578e+05 3.10372e+04 -9.55409e+04 Temperature Pressure (bar) Constr. rmsd 2.96886e+02 -4.39198e+01 1.96741e-04 DD step 14715999 load imb.: force 20.2% Step Time Lambda 14716000 294320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07572e+03 1.23661e+04 2.92544e+01 5.78511e+01 -9.15811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47122e+04 -1.53174e+04 -1.26082e+05 3.14241e+04 -9.46576e+04 Temperature Pressure (bar) Constr. rmsd 3.00587e+02 -6.70080e+01 1.93234e-04 DD step 14716499 load imb.: force 19.4% Step Time Lambda 14716500 294330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16334e+03 1.22049e+04 3.30079e+01 5.75719e+01 -9.10960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44697e+04 -1.52990e+04 -1.25406e+05 3.14799e+04 -9.39259e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 5.92693e+01 1.93413e-04 DD step 14716999 load imb.: force 18.6% Step Time Lambda 14717000 294340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00255e+03 1.21871e+04 2.76728e+01 6.08375e+01 -9.09465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47909e+04 -1.52342e+04 -1.25693e+05 3.12703e+04 -9.44231e+04 Temperature Pressure (bar) Constr. rmsd 2.99115e+02 -5.55754e+01 1.88825e-04 DD step 14717499 load imb.: force 18.1% Step Time Lambda 14717500 294350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16357e+03 1.24256e+04 2.67205e+01 5.73414e+01 -9.18580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46269e+04 -1.53339e+04 -1.26146e+05 3.17325e+04 -9.44131e+04 Temperature Pressure (bar) Constr. rmsd 3.03537e+02 -3.63532e+01 1.97311e-04 DD step 14717999 load imb.: force 18.1% Step Time Lambda 14718000 294360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99818e+03 1.22005e+04 2.12588e+01 5.96920e+01 -9.15035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48305e+04 -1.52006e+04 -1.26255e+05 3.13055e+04 -9.49494e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 5.04137e+01 1.80524e-04 DD step 14718499 load imb.: force 18.6% Step Time Lambda 14718500 294370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11347e+03 1.22324e+04 3.57616e+01 4.55427e+01 -9.15154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43934e+04 -1.54057e+04 -1.25887e+05 3.10982e+04 -9.47891e+04 Temperature Pressure (bar) Constr. rmsd 2.97470e+02 -8.18157e+01 2.01416e-04 DD step 14718999 load imb.: force 19.1% Step Time Lambda 14719000 294380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17633e+03 1.23325e+04 3.78320e+01 7.51406e+01 -9.12403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52499e+04 -1.54678e+04 -1.26336e+05 3.13333e+04 -9.50029e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 -1.87439e+01 2.05739e-04 DD step 14719499 load imb.: force 18.6% Step Time Lambda 14719500 294390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17576e+03 1.22366e+04 2.57616e+01 4.40493e+01 -9.10426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49543e+04 -1.52813e+04 -1.25796e+05 3.12918e+04 -9.45042e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 4.09543e+01 2.04337e-04 DD step 14719999 load imb.: force 17.4% Step Time Lambda 14720000 294400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35067e+03 1.24177e+04 3.87116e+01 5.68669e+01 -9.11848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53635e+04 -1.55133e+04 -1.26198e+05 3.15547e+04 -9.46430e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 1.66859e+01 2.05263e-04 DD step 14720499 load imb.: force 17.0% Step Time Lambda 14720500 294410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07994e+03 1.22470e+04 5.61130e+01 7.04143e+01 -9.16305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45044e+04 -1.51224e+04 -1.25804e+05 3.11465e+04 -9.46574e+04 Temperature Pressure (bar) Constr. rmsd 2.97931e+02 -1.58564e+01 2.01766e-04 DD step 14720999 load imb.: force 21.7% Step Time Lambda 14721000 294420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07238e+03 1.23011e+04 2.44871e+01 7.16343e+01 -9.19263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52902e+04 -1.53266e+04 -1.27074e+05 3.08084e+04 -9.62651e+04 Temperature Pressure (bar) Constr. rmsd 2.94697e+02 1.63923e+01 1.95513e-04 DD step 14721499 load imb.: force 21.5% Step Time Lambda 14721500 294430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90063e+03 1.24560e+04 4.91487e+01 5.53076e+01 -9.06315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50156e+04 -1.52998e+04 -1.25486e+05 3.15117e+04 -9.39742e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 -1.10830e+02 2.03854e-04 DD step 14721999 load imb.: force 17.0% Step Time Lambda 14722000 294440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07870e+03 1.20222e+04 4.08319e+01 5.11778e+01 -9.14524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43024e+04 -1.51973e+04 -1.25759e+05 3.13725e+04 -9.43867e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 1.92505e+01 1.94361e-04 DD step 14722499 load imb.: force 21.3% Step Time Lambda 14722500 294450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19290e+03 1.22719e+04 4.99853e+01 5.34841e+01 -9.13905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50343e+04 -1.55051e+04 -1.26362e+05 3.14957e+04 -9.48660e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 -4.11139e+01 1.97955e-04 DD step 14722999 load imb.: force 20.3% Step Time Lambda 14723000 294460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07084e+03 1.22699e+04 3.02149e+01 7.09934e+01 -9.16937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47468e+04 -1.52561e+04 -1.26255e+05 3.12511e+04 -9.50035e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 -3.41962e+01 1.90129e-04 DD step 14723499 load imb.: force 22.3% Step Time Lambda 14723500 294470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08841e+03 1.21689e+04 3.26678e+01 4.74447e+01 -9.12587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45514e+04 -1.52724e+04 -1.25745e+05 3.12913e+04 -9.44538e+04 Temperature Pressure (bar) Constr. rmsd 2.99317e+02 -6.26663e+01 1.93866e-04 DD step 14723999 load imb.: force 19.5% Step Time Lambda 14724000 294480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09518e+03 1.22641e+04 3.26562e+01 4.33536e+01 -9.07629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49352e+04 -1.53848e+04 -1.25648e+05 3.15932e+04 -9.40545e+04 Temperature Pressure (bar) Constr. rmsd 3.02204e+02 -5.38274e+01 2.01931e-04 DD step 14724499 load imb.: force 19.9% Step Time Lambda 14724500 294490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05378e+03 1.20944e+04 2.72232e+01 6.87620e+01 -9.16261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48531e+04 -1.52887e+04 -1.26524e+05 3.09855e+04 -9.55383e+04 Temperature Pressure (bar) Constr. rmsd 2.96392e+02 1.89288e+01 1.87526e-04 DD step 14724999 load imb.: force 18.9% Step Time Lambda 14725000 294500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01245e+03 1.21410e+04 2.88536e+01 7.77516e+01 -9.10468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50926e+04 -1.52355e+04 -1.26115e+05 3.12065e+04 -9.49085e+04 Temperature Pressure (bar) Constr. rmsd 2.98505e+02 5.10307e+01 1.97026e-04 DD step 14725499 load imb.: force 20.4% Step Time Lambda 14725500 294510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95402e+03 1.22289e+04 2.93171e+01 4.19403e+01 -9.13153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51191e+04 -1.52465e+04 -1.26427e+05 3.17924e+04 -9.46342e+04 Temperature Pressure (bar) Constr. rmsd 3.04110e+02 -2.20418e+01 2.03080e-04 DD step 14725999 load imb.: force 26.7% Step Time Lambda 14726000 294520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26434e+03 1.19562e+04 4.62480e+01 8.57164e+01 -9.14273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41456e+04 -1.51963e+04 -1.25417e+05 3.13500e+04 -9.40668e+04 Temperature Pressure (bar) Constr. rmsd 2.99878e+02 -6.10750e+01 1.88503e-04 DD step 14726499 load imb.: force 19.7% Step Time Lambda 14726500 294530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96221e+03 1.23699e+04 3.03867e+01 8.25842e+01 -9.21057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51224e+04 -1.54402e+04 -1.27223e+05 3.14043e+04 -9.58189e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 3.31964e-01 1.97305e-04 DD step 14726999 load imb.: force 22.2% Step Time Lambda 14727000 294540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16821e+03 1.23809e+04 3.04249e+01 4.94481e+01 -9.08516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48494e+04 -1.53272e+04 -1.25399e+05 3.15500e+04 -9.38492e+04 Temperature Pressure (bar) Constr. rmsd 3.01791e+02 3.54139e+01 2.03931e-04 DD step 14727499 load imb.: force 18.0% Step Time Lambda 14727500 294550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32212e+03 1.22116e+04 1.55731e+01 6.89983e+01 -9.15066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50505e+04 -1.53723e+04 -1.26311e+05 3.15486e+04 -9.47624e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 1.11616e+01 1.95590e-04 DD step 14727999 load imb.: force 17.8% Step Time Lambda 14728000 294560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79684e+03 1.21163e+04 3.18407e+01 5.39220e+01 -9.09300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47425e+04 -1.51577e+04 -1.25831e+05 3.16567e+04 -9.41745e+04 Temperature Pressure (bar) Constr. rmsd 3.02812e+02 -2.15873e+01 1.94256e-04 DD step 14728499 load imb.: force 18.3% Step Time Lambda 14728500 294570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14322e+03 1.22177e+04 4.76297e+01 5.72246e+01 -9.13200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49220e+04 -1.53310e+04 -1.26107e+05 3.14332e+04 -9.46742e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 3.21983e+01 1.97332e-04 DD step 14728999 load imb.: force 22.9% Step Time Lambda 14729000 294580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20586e+03 1.23560e+04 4.17803e+01 7.78855e+01 -9.12078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49088e+04 -1.52536e+04 -1.25689e+05 3.12626e+04 -9.44262e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 6.58487e+01 2.02343e-04 DD step 14729499 load imb.: force 21.3% Step Time Lambda 14729500 294590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25721e+03 1.21032e+04 2.45990e+01 6.62288e+01 -9.15181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41306e+04 -1.49822e+04 -1.25180e+05 3.08839e+04 -9.42957e+04 Temperature Pressure (bar) Constr. rmsd 2.95420e+02 -6.65966e+01 2.02100e-04 DD step 14729999 load imb.: force 21.6% Step Time Lambda 14730000 294600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00243e+03 1.21995e+04 2.37131e+01 5.26836e+01 -9.13559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43728e+04 -1.51653e+04 -1.25616e+05 3.17543e+04 -9.38613e+04 Temperature Pressure (bar) Constr. rmsd 3.03746e+02 9.65018e+01 2.08009e-04 DD step 14730499 load imb.: force 20.0% Step Time Lambda 14730500 294610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80826e+03 1.23560e+04 1.88098e+01 5.87698e+01 -9.18703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47072e+04 -1.52097e+04 -1.26545e+05 3.13222e+04 -9.52231e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 4.11318e+01 2.00504e-04 DD step 14730999 load imb.: force 18.7% Step Time Lambda 14731000 294620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97137e+03 1.22610e+04 2.39470e+01 7.01693e+01 -9.12039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51421e+04 -1.51980e+04 -1.26217e+05 3.12532e+04 -9.49642e+04 Temperature Pressure (bar) Constr. rmsd 2.98952e+02 -3.39249e+01 1.92950e-04 DD step 14731499 load imb.: force 20.2% Step Time Lambda 14731500 294630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13326e+03 1.22759e+04 3.48518e+01 5.01224e+01 -9.12335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49349e+04 -1.54005e+04 -1.26075e+05 3.13579e+04 -9.47169e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 -4.75348e+01 1.90098e-04 DD step 14731999 load imb.: force 19.3% Step Time Lambda 14732000 294640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24901e+03 1.19771e+04 3.09604e+01 5.42455e+01 -9.09934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44490e+04 -1.52650e+04 -1.25396e+05 3.12525e+04 -9.41436e+04 Temperature Pressure (bar) Constr. rmsd 2.98946e+02 1.77777e+01 2.04301e-04 DD step 14732499 load imb.: force 21.1% Step Time Lambda 14732500 294650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94537e+03 1.21059e+04 3.87263e+01 6.98730e+01 -9.07519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50734e+04 -1.51731e+04 -1.25838e+05 3.14238e+04 -9.44146e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 1.52877e+01 1.84152e-04 DD step 14732999 load imb.: force 17.3% Step Time Lambda 14733000 294660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94143e+03 1.23082e+04 2.77326e+01 7.18393e+01 -9.08659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52323e+04 -1.52463e+04 -1.25995e+05 3.20737e+04 -9.39216e+04 Temperature Pressure (bar) Constr. rmsd 3.06801e+02 8.52806e+01 2.01741e-04 DD step 14733499 load imb.: force 20.9% Step Time Lambda 14733500 294670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95022e+03 1.22241e+04 2.91913e+01 7.24849e+01 -9.11729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44117e+04 -1.51384e+04 -1.25447e+05 3.12493e+04 -9.41977e+04 Temperature Pressure (bar) Constr. rmsd 2.98915e+02 -3.65564e+01 1.97601e-04 DD step 14733999 load imb.: force 18.5% Step Time Lambda 14734000 294680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11983e+03 1.19700e+04 2.86635e+01 6.03101e+01 -9.12272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44766e+04 -1.52102e+04 -1.25735e+05 3.14366e+04 -9.42986e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 -1.65088e+01 1.94943e-04 DD step 14734499 load imb.: force 18.7% Step Time Lambda 14734500 294690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11963e+03 1.20964e+04 3.68097e+01 5.75032e+01 -9.14076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50260e+04 -1.52265e+04 -1.26350e+05 3.12380e+04 -9.51118e+04 Temperature Pressure (bar) Constr. rmsd 2.98806e+02 -1.21689e+01 1.87062e-04 DD step 14734999 load imb.: force 18.9% Step Time Lambda 14735000 294700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03674e+03 1.21974e+04 2.24729e+01 4.19265e+01 -9.14516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40527e+04 -1.51546e+04 -1.25360e+05 3.12453e+04 -9.41149e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 -8.18850e+01 1.98464e-04 DD step 14735499 load imb.: force 21.0% Step Time Lambda 14735500 294710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11958e+03 1.22311e+04 3.28487e+01 4.78336e+01 -9.09064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49223e+04 -1.53537e+04 -1.25751e+05 3.14115e+04 -9.43395e+04 Temperature Pressure (bar) Constr. rmsd 3.00466e+02 7.60001e+01 1.95821e-04 DD step 14735999 load imb.: force 17.5% Step Time Lambda 14736000 294720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14619e+03 1.22334e+04 3.87115e+01 6.16810e+01 -9.11103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46641e+04 -1.53025e+04 -1.25597e+05 3.11916e+04 -9.44053e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 -9.49007e+01 1.97328e-04 DD step 14736499 load imb.: force 18.9% Step Time Lambda 14736500 294730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14012e+03 1.21673e+04 1.95047e+01 6.90533e+01 -9.14179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48521e+04 -1.52989e+04 -1.26173e+05 3.13809e+04 -9.47920e+04 Temperature Pressure (bar) Constr. rmsd 3.00174e+02 -4.70546e+01 1.84465e-04 DD step 14736999 load imb.: force 18.7% Step Time Lambda 14737000 294740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78449e+03 1.23594e+04 4.59935e+01 8.02435e+01 -9.08516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50715e+04 -1.52779e+04 -1.25931e+05 3.15751e+04 -9.43558e+04 Temperature Pressure (bar) Constr. rmsd 3.02031e+02 -1.22739e+01 2.03940e-04 DD step 14737499 load imb.: force 19.0% Step Time Lambda 14737500 294750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29888e+03 1.21524e+04 1.43579e+01 8.65888e+01 -9.10625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49814e+04 -1.52454e+04 -1.25737e+05 3.14993e+04 -9.42377e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 6.61777e+01 2.07853e-04 DD step 14737999 load imb.: force 17.5% Step Time Lambda 14738000 294760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04027e+03 1.22031e+04 2.14250e+01 7.12735e+01 -9.14498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49596e+04 -1.52505e+04 -1.26324e+05 3.12045e+04 -9.51192e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 3.04499e+01 1.97178e-04 DD step 14738499 load imb.: force 17.5% Step Time Lambda 14738500 294770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09272e+03 1.22590e+04 3.21749e+01 5.11222e+01 -9.12899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48083e+04 -1.52315e+04 -1.25895e+05 3.15027e+04 -9.43921e+04 Temperature Pressure (bar) Constr. rmsd 3.01339e+02 1.51364e+02 1.94962e-04 DD step 14738999 load imb.: force 17.2% Step Time Lambda 14739000 294780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00733e+03 1.20199e+04 3.89765e+01 8.54264e+01 -9.08733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46787e+04 -1.50444e+04 -1.25445e+05 3.15352e+04 -9.39096e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 8.52794e+01 1.93825e-04 DD step 14739499 load imb.: force 19.6% Step Time Lambda 14739500 294790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92592e+03 1.22158e+04 3.19862e+01 6.33581e+01 -9.18432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49569e+04 -1.52010e+04 -1.26764e+05 3.15536e+04 -9.52104e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 -2.62790e+01 2.16914e-04 DD step 14739999 load imb.: force 19.3% Step Time Lambda 14740000 294800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15873e+03 1.24251e+04 1.66040e+01 5.87276e+01 -9.18469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48546e+04 -1.53028e+04 -1.26345e+05 3.09670e+04 -9.53782e+04 Temperature Pressure (bar) Constr. rmsd 2.96215e+02 1.36146e+01 2.15246e-04 DD step 14740499 load imb.: force 17.8% Step Time Lambda 14740500 294810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96314e+03 1.19434e+04 2.14178e+01 5.63838e+01 -9.08616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45631e+04 -1.50402e+04 -1.25481e+05 3.16414e+04 -9.38391e+04 Temperature Pressure (bar) Constr. rmsd 3.02666e+02 3.78716e+01 1.86968e-04 DD step 14740999 load imb.: force 21.6% Step Time Lambda 14741000 294820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13327e+03 1.24139e+04 2.47997e+01 6.69821e+01 -9.06455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.62609e+04 -1.54352e+04 -1.26703e+05 3.09055e+04 -9.57970e+04 Temperature Pressure (bar) Constr. rmsd 2.95626e+02 1.17228e+02 1.80802e-04 DD step 14741499 load imb.: force 20.9% Step Time Lambda 14741500 294830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09255e+03 1.21232e+04 3.05903e+01 5.99627e+01 -9.15340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48493e+04 -1.52388e+04 -1.26316e+05 3.10934e+04 -9.52225e+04 Temperature Pressure (bar) Constr. rmsd 2.97423e+02 -1.57935e+01 1.97190e-04 DD step 14741999 load imb.: force 21.2% Step Time Lambda 14742000 294840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10331e+03 1.22857e+04 2.89638e+01 4.16882e+01 -9.18668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47501e+04 -1.51163e+04 -1.26274e+05 3.11462e+04 -9.51273e+04 Temperature Pressure (bar) Constr. rmsd 2.97929e+02 1.28952e+02 1.97664e-04 DD step 14742499 load imb.: force 18.5% Step Time Lambda 14742500 294850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14428e+03 1.20515e+04 1.93164e+01 5.33156e+01 -9.13835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47776e+04 -1.52215e+04 -1.26114e+05 3.14059e+04 -9.47084e+04 Temperature Pressure (bar) Constr. rmsd 3.00413e+02 3.56012e+00 2.01217e-04 DD step 14742999 load imb.: force 18.6% Step Time Lambda 14743000 294860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01843e+03 1.20895e+04 2.57534e+01 4.74633e+01 -9.11077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50721e+04 -1.52505e+04 -1.26249e+05 3.12779e+04 -9.49712e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 5.50926e+01 1.97523e-04 DD step 14743499 load imb.: force 20.9% Step Time Lambda 14743500 294870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18606e+03 1.20427e+04 3.18761e+01 6.47550e+01 -9.14718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43057e+04 -1.51201e+04 -1.25572e+05 3.13876e+04 -9.41846e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 -2.32337e+01 1.97761e-04 DD step 14743999 load imb.: force 19.3% Step Time Lambda 14744000 294880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09428e+03 1.21928e+04 3.82575e+01 7.33267e+01 -9.09952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48047e+04 -1.51782e+04 -1.25579e+05 3.19881e+04 -9.35913e+04 Temperature Pressure (bar) Constr. rmsd 3.05982e+02 -4.16448e+01 1.97498e-04 DD step 14744499 load imb.: force 19.8% Step Time Lambda 14744500 294890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07411e+03 1.22827e+04 3.11253e+01 6.27303e+01 -9.09083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50014e+04 -1.52369e+04 -1.25696e+05 3.16625e+04 -9.40335e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 2.78264e+01 1.97816e-04 DD step 14744999 load imb.: force 19.8% Step Time Lambda 14745000 294900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04633e+03 1.20322e+04 5.08305e+01 7.10976e+01 -9.15749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43875e+04 -1.51509e+04 -1.25913e+05 3.10484e+04 -9.48645e+04 Temperature Pressure (bar) Constr. rmsd 2.96993e+02 1.67368e+02 1.87586e-04 DD step 14745499 load imb.: force 21.2% Step Time Lambda 14745500 294910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04973e+03 1.22838e+04 3.27127e+01 5.13041e+01 -9.09655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52555e+04 -1.52723e+04 -1.26076e+05 3.14223e+04 -9.46535e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -8.01778e+00 2.18180e-04 DD step 14745999 load imb.: force 20.7% Step Time Lambda 14746000 294920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06307e+03 1.21106e+04 2.35140e+01 7.56238e+01 -9.12892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44285e+04 -1.50920e+04 -1.25537e+05 3.13505e+04 -9.41862e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 2.02921e+01 2.05476e-04 DD step 14746499 load imb.: force 19.5% Step Time Lambda 14746500 294930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95156e+03 1.21565e+04 3.02607e+01 5.45476e+01 -9.16684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44204e+04 -1.51602e+04 -1.26056e+05 3.17249e+04 -9.43312e+04 Temperature Pressure (bar) Constr. rmsd 3.03464e+02 -8.88828e+00 2.04939e-04 DD step 14746999 load imb.: force 21.3% Step Time Lambda 14747000 294940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11174e+03 1.23513e+04 3.07776e+01 4.60647e+01 -9.14306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52042e+04 -1.54466e+04 -1.26542e+05 3.13736e+04 -9.51679e+04 Temperature Pressure (bar) Constr. rmsd 3.00103e+02 -1.63537e+01 1.93069e-04 DD step 14747499 load imb.: force 21.7% Step Time Lambda 14747500 294950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05578e+03 1.22941e+04 2.51982e+01 7.02365e+01 -9.15097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52736e+04 -1.52807e+04 -1.26619e+05 3.12498e+04 -9.53689e+04 Temperature Pressure (bar) Constr. rmsd 2.98919e+02 5.94860e+01 2.00248e-04 DD step 14747999 load imb.: force 20.3% Step Time Lambda 14748000 294960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97328e+03 1.19903e+04 1.43106e+01 7.46452e+01 -9.14140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49525e+04 -1.51143e+04 -1.26428e+05 3.11566e+04 -9.52717e+04 Temperature Pressure (bar) Constr. rmsd 2.98028e+02 7.98075e+01 1.93486e-04 DD step 14748499 load imb.: force 18.5% Step Time Lambda 14748500 294970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30071e+03 1.24223e+04 4.58823e+01 6.95363e+01 -9.10024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47045e+04 -1.54882e+04 -1.25357e+05 3.17771e+04 -9.35796e+04 Temperature Pressure (bar) Constr. rmsd 3.03963e+02 -7.41526e+00 2.08112e-04 DD step 14748999 load imb.: force 19.7% Step Time Lambda 14749000 294980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19147e+03 1.22308e+04 3.77378e+01 5.75595e+01 -9.16915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46811e+04 -1.53163e+04 -1.26171e+05 3.11156e+04 -9.50557e+04 Temperature Pressure (bar) Constr. rmsd 2.97636e+02 -2.51714e+01 1.99205e-04 DD step 14749499 load imb.: force 19.5% Step Time Lambda 14749500 294990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89650e+03 1.23739e+04 3.07782e+01 7.04217e+01 -9.11610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47041e+04 -1.52698e+04 -1.25763e+05 3.13128e+04 -9.44505e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 4.13369e+01 2.02015e-04 DD step 14749999 load imb.: force 20.2% Step Time Lambda 14750000 295000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02347e+03 1.22102e+04 1.60235e+01 4.58366e+01 -9.03593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50697e+04 -1.53663e+04 -1.25500e+05 3.14628e+04 -9.40370e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 3.60488e+01 2.00041e-04 DD step 14750499 load imb.: force 18.8% Step Time Lambda 14750500 295010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23307e+03 1.20868e+04 3.01546e+01 5.66013e+01 -9.12774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46341e+04 -1.52640e+04 -1.25769e+05 3.10656e+04 -9.47033e+04 Temperature Pressure (bar) Constr. rmsd 2.97158e+02 -6.03909e+01 1.99790e-04 DD step 14750999 load imb.: force 21.8% Step Time Lambda 14751000 295020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95686e+03 1.21746e+04 3.43614e+01 6.25109e+01 -9.12979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48968e+04 -1.52183e+04 -1.26185e+05 3.17350e+04 -9.44497e+04 Temperature Pressure (bar) Constr. rmsd 3.03560e+02 -2.34570e+00 2.01765e-04 DD step 14751499 load imb.: force 21.6% Step Time Lambda 14751500 295030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19883e+03 1.23680e+04 2.95237e+01 7.19457e+01 -9.15621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46242e+04 -1.53831e+04 -1.25901e+05 3.13605e+04 -9.45405e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 -2.59222e+01 1.84970e-04 DD step 14751999 load imb.: force 17.7% Step Time Lambda 14752000 295040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26774e+03 1.23051e+04 2.61590e+01 6.43729e+01 -9.14827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47401e+04 -1.54078e+04 -1.25967e+05 3.07414e+04 -9.52258e+04 Temperature Pressure (bar) Constr. rmsd 2.94057e+02 -5.68472e+01 1.93338e-04 DD step 14752499 load imb.: force 20.0% Step Time Lambda 14752500 295050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91275e+03 1.25058e+04 2.80427e+01 5.25268e+01 -9.13615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50548e+04 -1.51870e+04 -1.26104e+05 3.09768e+04 -9.51273e+04 Temperature Pressure (bar) Constr. rmsd 2.96308e+02 1.50767e+01 1.93538e-04 DD step 14752999 load imb.: force 19.4% Step Time Lambda 14753000 295060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14105e+03 1.22532e+04 3.54048e+01 3.70420e+01 -9.16736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48172e+04 -1.52533e+04 -1.26277e+05 3.13646e+04 -9.49129e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 2.28639e+01 1.98331e-04 DD step 14753499 load imb.: force 20.5% Step Time Lambda 14753500 295070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98434e+03 1.23775e+04 4.35947e+01 5.45799e+01 -9.10536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52034e+04 -1.53136e+04 -1.26111e+05 3.17408e+04 -9.43699e+04 Temperature Pressure (bar) Constr. rmsd 3.03617e+02 -2.87132e+01 1.98741e-04 DD step 14753999 load imb.: force 16.6% Step Time Lambda 14754000 295080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14228e+03 1.23790e+04 2.99889e+01 5.58660e+01 -9.10828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50442e+04 -1.53605e+04 -1.25880e+05 3.14362e+04 -9.44440e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 3.35907e+01 2.23671e-04 DD step 14754499 load imb.: force 23.6% Step Time Lambda 14754500 295090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10264e+03 1.21481e+04 3.37040e+01 7.17802e+01 -9.16361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46599e+04 -1.52971e+04 -1.26237e+05 3.17004e+04 -9.45365e+04 Temperature Pressure (bar) Constr. rmsd 3.03230e+02 -6.59860e+01 1.92515e-04 DD step 14754999 load imb.: force 19.9% Step Time Lambda 14755000 295100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94227e+03 1.20392e+04 3.05491e+01 6.40983e+01 -9.09750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44243e+04 -1.51321e+04 -1.25455e+05 3.14981e+04 -9.39571e+04 Temperature Pressure (bar) Constr. rmsd 3.01295e+02 -2.92056e+01 1.87496e-04 DD step 14755499 load imb.: force 20.1% Step Time Lambda 14755500 295110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17267e+03 1.22196e+04 2.52279e+01 6.24713e+01 -9.14292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46813e+04 -1.53592e+04 -1.25990e+05 3.08396e+04 -9.51500e+04 Temperature Pressure (bar) Constr. rmsd 2.94996e+02 7.12675e+00 1.90827e-04 DD step 14755999 load imb.: force 21.6% Step Time Lambda 14756000 295120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10571e+03 1.22899e+04 2.61545e+01 6.24295e+01 -9.13543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47411e+04 -1.53095e+04 -1.25921e+05 3.13108e+04 -9.46100e+04 Temperature Pressure (bar) Constr. rmsd 2.99503e+02 -8.16920e+01 2.11276e-04 DD step 14756499 load imb.: force 23.4% Step Time Lambda 14756500 295130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03569e+03 1.23677e+04 3.23803e+01 5.98213e+01 -9.12044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49832e+04 -1.53581e+04 -1.26050e+05 3.15321e+04 -9.45181e+04 Temperature Pressure (bar) Constr. rmsd 3.01620e+02 3.87486e+01 1.89600e-04 DD step 14756999 load imb.: force 16.0% Step Time Lambda 14757000 295140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95302e+03 1.22535e+04 2.95918e+01 6.65845e+01 -9.08147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49743e+04 -1.53535e+04 -1.25840e+05 3.07916e+04 -9.50483e+04 Temperature Pressure (bar) Constr. rmsd 2.94536e+02 -3.52542e+01 1.92741e-04 DD step 14757499 load imb.: force 18.7% Step Time Lambda 14757500 295150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08209e+03 1.25013e+04 3.05844e+01 5.32234e+01 -9.08215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49401e+04 -1.53678e+04 -1.25462e+05 3.15712e+04 -9.38909e+04 Temperature Pressure (bar) Constr. rmsd 3.01994e+02 -2.04191e+01 1.90571e-04 DD step 14757999 load imb.: force 18.7% Step Time Lambda 14758000 295160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15485e+03 1.23533e+04 3.86055e+01 6.66125e+01 -9.12903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52827e+04 -1.55093e+04 -1.26469e+05 3.17990e+04 -9.46700e+04 Temperature Pressure (bar) Constr. rmsd 3.04173e+02 -1.19454e+01 2.00933e-04 DD step 14758499 load imb.: force 17.9% Step Time Lambda 14758500 295170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23475e+03 1.23735e+04 3.66040e+01 4.48157e+01 -9.13657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50354e+04 -1.53808e+04 -1.26092e+05 3.15416e+04 -9.45506e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 1.69035e+01 2.03129e-04 DD step 14758999 load imb.: force 21.0% Step Time Lambda 14759000 295180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01661e+03 1.22995e+04 2.64264e+01 7.04660e+01 -9.13334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47432e+04 -1.53550e+04 -1.26019e+05 3.08291e+04 -9.51895e+04 Temperature Pressure (bar) Constr. rmsd 2.94895e+02 -4.80804e-01 1.90139e-04 DD step 14759499 load imb.: force 24.1% Step Time Lambda 14759500 295190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84611e+03 1.21267e+04 2.56371e+01 6.85851e+01 -9.11462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45895e+04 -1.51376e+04 -1.25806e+05 3.15302e+04 -9.42760e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 -3.31603e+01 1.93442e-04 DD step 14759999 load imb.: force 21.0% Step Time Lambda 14760000 295200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11702e+03 1.23721e+04 3.83367e+01 5.52306e+01 -9.13485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49629e+04 -1.54847e+04 -1.26213e+05 3.14699e+04 -9.47435e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 7.36077e+01 1.94421e-04 DD step 14760499 load imb.: force 18.1% Step Time Lambda 14760500 295210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09656e+03 1.21621e+04 2.23346e+01 5.81352e+01 -9.07726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49707e+04 -1.53619e+04 -1.25766e+05 3.13279e+04 -9.44381e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 6.50477e+01 2.02130e-04 DD step 14760999 load imb.: force 18.4% Step Time Lambda 14761000 295220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18092e+03 1.22610e+04 3.19831e+01 5.84161e+01 -9.14157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51276e+04 -1.53250e+04 -1.26336e+05 3.15063e+04 -9.48297e+04 Temperature Pressure (bar) Constr. rmsd 3.01373e+02 -9.17707e+00 1.87090e-04 DD step 14761499 load imb.: force 16.8% Step Time Lambda 14761500 295230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13809e+03 1.22288e+04 2.21049e+01 8.52310e+01 -9.11967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53822e+04 -1.53779e+04 -1.26483e+05 3.18981e+04 -9.45844e+04 Temperature Pressure (bar) Constr. rmsd 3.05121e+02 -1.70047e+01 2.01138e-04 DD step 14761999 load imb.: force 19.4% Step Time Lambda 14762000 295240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17257e+03 1.22785e+04 2.61120e+01 4.63837e+01 -9.11130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47014e+04 -1.54354e+04 -1.25726e+05 3.08949e+04 -9.48312e+04 Temperature Pressure (bar) Constr. rmsd 2.95525e+02 -3.88169e+01 1.92137e-04 DD step 14762499 load imb.: force 18.5% Step Time Lambda 14762500 295250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97941e+03 1.21523e+04 3.61790e+01 5.29718e+01 -9.17624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48664e+04 -1.52327e+04 -1.26641e+05 3.13205e+04 -9.53202e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 -4.79433e+01 1.96633e-04 DD step 14762999 load imb.: force 17.2% Step Time Lambda 14763000 295260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13285e+03 1.20095e+04 3.10247e+01 3.24774e+01 -9.11877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46976e+04 -1.53110e+04 -1.25990e+05 3.14555e+04 -9.45350e+04 Temperature Pressure (bar) Constr. rmsd 3.00887e+02 -2.76135e+00 1.90668e-04 DD step 14763499 load imb.: force 18.1% Step Time Lambda 14763500 295270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90530e+03 1.22184e+04 2.60488e+01 6.10507e+01 -9.09472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60149e+04 -1.54003e+04 -1.27152e+05 3.16118e+04 -9.55398e+04 Temperature Pressure (bar) Constr. rmsd 3.02383e+02 3.21383e+01 1.90373e-04 DD step 14763999 load imb.: force 19.5% Step Time Lambda 14764000 295280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02280e+03 1.20814e+04 2.00905e+01 7.09368e+01 -9.11666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48547e+04 -1.52402e+04 -1.26066e+05 3.10444e+04 -9.50219e+04 Temperature Pressure (bar) Constr. rmsd 2.96954e+02 3.06958e+01 1.95724e-04 DD step 14764499 load imb.: force 16.2% Step Time Lambda 14764500 295290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05449e+03 1.22933e+04 2.83350e+01 6.53708e+01 -9.07418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50077e+04 -1.53214e+04 -1.25629e+05 3.13062e+04 -9.43232e+04 Temperature Pressure (bar) Constr. rmsd 2.99459e+02 -7.48062e+01 2.00931e-04 DD step 14764999 load imb.: force 23.3% Step Time Lambda 14765000 295300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07500e+03 1.21655e+04 2.63354e+01 5.05634e+01 -9.13543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40031e+04 -1.51498e+04 -1.25190e+05 3.14383e+04 -9.37514e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 -5.27908e+01 1.87061e-04 DD step 14765499 load imb.: force 19.3% Step Time Lambda 14765500 295310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00283e+03 1.23008e+04 2.07684e+01 5.97023e+01 -9.09358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50954e+04 -1.53095e+04 -1.25956e+05 3.12604e+04 -9.46961e+04 Temperature Pressure (bar) Constr. rmsd 2.99021e+02 -3.15201e+01 1.97117e-04 DD step 14765999 load imb.: force 19.9% Step Time Lambda 14766000 295320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20631e+03 1.22619e+04 3.69619e+01 5.20277e+01 -9.17409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48923e+04 -1.53129e+04 -1.26389e+05 3.10820e+04 -9.53069e+04 Temperature Pressure (bar) Constr. rmsd 2.97315e+02 8.25487e+01 2.02279e-04 DD step 14766499 load imb.: force 18.1% Step Time Lambda 14766500 295330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05633e+03 1.22635e+04 2.65607e+01 5.67468e+01 -9.13021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54259e+04 -1.53182e+04 -1.26643e+05 3.10715e+04 -9.55715e+04 Temperature Pressure (bar) Constr. rmsd 2.97214e+02 3.65837e+01 1.98116e-04 DD step 14766999 load imb.: force 18.4% Step Time Lambda 14767000 295340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07564e+03 1.21609e+04 3.41005e+01 5.78859e+01 -9.11273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49344e+04 -1.53192e+04 -1.26052e+05 3.17131e+04 -9.43393e+04 Temperature Pressure (bar) Constr. rmsd 3.03351e+02 1.55124e+01 1.98569e-04 DD step 14767499 load imb.: force 19.1% Step Time Lambda 14767500 295350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28001e+03 1.21329e+04 2.59935e+01 4.57723e+01 -9.13647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53199e+04 -1.53833e+04 -1.26583e+05 3.13180e+04 -9.52653e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 5.80219e+01 1.89791e-04 DD step 14767999 load imb.: force 21.1% Step Time Lambda 14768000 295360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10616e+03 1.21637e+04 4.24273e+01 3.89620e+01 -9.09940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49518e+04 -1.52616e+04 -1.25856e+05 3.12912e+04 -9.45650e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 -6.64730e+00 1.89432e-04 DD step 14768499 load imb.: force 17.6% Step Time Lambda 14768500 295370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04952e+03 1.21348e+04 5.42152e+01 7.72063e+01 -9.17127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44532e+04 -1.51918e+04 -1.26042e+05 3.11886e+04 -9.48535e+04 Temperature Pressure (bar) Constr. rmsd 2.98334e+02 -2.14993e+01 1.90173e-04 DD step 14768999 load imb.: force 17.1% Step Time Lambda 14769000 295380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05821e+03 1.20790e+04 2.22450e+01 7.17445e+01 -9.14515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46802e+04 -1.51811e+04 -1.26082e+05 3.15701e+04 -9.45115e+04 Temperature Pressure (bar) Constr. rmsd 3.01983e+02 6.35939e+01 2.01569e-04 DD step 14769499 load imb.: force 17.7% Step Time Lambda 14769500 295390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14786e+03 1.21517e+04 3.88096e+01 5.04260e+01 -9.14083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54931e+04 -1.53523e+04 -1.26865e+05 3.11850e+04 -9.56799e+04 Temperature Pressure (bar) Constr. rmsd 2.98300e+02 4.52830e+01 1.95248e-04 DD step 14769999 load imb.: force 21.8% Step Time Lambda 14770000 295400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17510e+03 1.21412e+04 5.59266e+01 5.27731e+01 -9.11432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44356e+04 -1.52578e+04 -1.25412e+05 3.12218e+04 -9.41898e+04 Temperature Pressure (bar) Constr. rmsd 2.98652e+02 4.62610e+01 1.92413e-04 DD step 14770499 load imb.: force 19.4% Step Time Lambda 14770500 295410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99152e+03 1.24184e+04 2.87175e+01 5.07755e+01 -9.12141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53823e+04 -1.55159e+04 -1.26623e+05 3.17534e+04 -9.48695e+04 Temperature Pressure (bar) Constr. rmsd 3.03737e+02 -6.85968e+01 2.03081e-04 DD step 14770999 load imb.: force 18.0% Step Time Lambda 14771000 295420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90436e+03 1.22167e+04 2.60063e+01 5.12033e+01 -9.13539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50683e+04 -1.53543e+04 -1.26578e+05 3.12616e+04 -9.53168e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 2.62023e+01 1.94403e-04 DD step 14771499 load imb.: force 17.1% Step Time Lambda 14771500 295430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90145e+03 1.21087e+04 3.13640e+01 8.71452e+01 -9.12826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45922e+04 -1.53200e+04 -1.26066e+05 3.19519e+04 -9.41142e+04 Temperature Pressure (bar) Constr. rmsd 3.05636e+02 -1.09758e+02 1.99541e-04 DD step 14771999 load imb.: force 18.2% Step Time Lambda 14772000 295440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30111e+03 1.22619e+04 2.55811e+01 7.45233e+01 -9.09651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50117e+04 -1.54421e+04 -1.25756e+05 3.07757e+04 -9.49801e+04 Temperature Pressure (bar) Constr. rmsd 2.94384e+02 4.93253e+01 1.97945e-04 DD step 14772499 load imb.: force 18.3% Step Time Lambda 14772500 295450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12392e+03 1.22717e+04 3.03103e+01 5.62457e+01 -9.07995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57216e+04 -1.52952e+04 -1.26334e+05 3.15682e+04 -9.47659e+04 Temperature Pressure (bar) Constr. rmsd 3.01966e+02 -5.31336e+00 2.08533e-04 DD step 14772999 load imb.: force 21.3% Step Time Lambda 14773000 295460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15851e+03 1.20470e+04 2.31193e+01 6.71895e+01 -9.14090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45753e+04 -1.51644e+04 -1.25853e+05 3.16469e+04 -9.42060e+04 Temperature Pressure (bar) Constr. rmsd 3.02718e+02 -3.84825e+01 1.91529e-04 DD step 14773499 load imb.: force 19.0% Step Time Lambda 14773500 295470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18474e+03 1.22893e+04 1.92080e+01 5.67354e+01 -9.08652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51847e+04 -1.53897e+04 -1.25890e+05 3.11750e+04 -9.47146e+04 Temperature Pressure (bar) Constr. rmsd 2.98204e+02 1.30101e+00 1.89202e-04 DD step 14773999 load imb.: force 19.3% Step Time Lambda 14774000 295480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17356e+03 1.23635e+04 2.32192e+01 5.01480e+01 -9.19438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52523e+04 -1.54152e+04 -1.27001e+05 3.21353e+04 -9.48655e+04 Temperature Pressure (bar) Constr. rmsd 3.07390e+02 7.13017e+00 1.96474e-04 DD step 14774499 load imb.: force 18.9% Step Time Lambda 14774500 295490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04219e+03 1.21773e+04 3.59931e+01 5.29480e+01 -9.09749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48265e+04 -1.52746e+04 -1.25767e+05 3.11206e+04 -9.46469e+04 Temperature Pressure (bar) Constr. rmsd 2.97684e+02 1.13532e+01 1.91777e-04 DD step 14774999 load imb.: force 18.9% Step Time Lambda 14775000 295500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17575e+03 1.23468e+04 4.18654e+01 4.30399e+01 -9.13416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44970e+04 -1.53660e+04 -1.25597e+05 3.13363e+04 -9.42610e+04 Temperature Pressure (bar) Constr. rmsd 2.99747e+02 -8.46012e+01 2.03077e-04 DD step 14775499 load imb.: force 18.3% Step Time Lambda 14775500 295510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01389e+03 1.20952e+04 1.94328e+01 7.43574e+01 -9.10352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46420e+04 -1.53087e+04 -1.25783e+05 3.14049e+04 -9.43781e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 6.43768e+00 1.88526e-04 DD step 14775999 load imb.: force 19.1% Step Time Lambda 14776000 295520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13187e+03 1.19662e+04 2.55877e+01 8.69987e+01 -9.12831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48605e+04 -1.52121e+04 -1.26145e+05 3.13737e+04 -9.47713e+04 Temperature Pressure (bar) Constr. rmsd 3.00105e+02 3.28173e+01 1.97707e-04 DD step 14776499 load imb.: force 22.5% Step Time Lambda 14776500 295530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96470e+03 1.23332e+04 1.67743e+01 7.48486e+01 -9.12174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45498e+04 -1.52541e+04 -1.25632e+05 3.11911e+04 -9.44406e+04 Temperature Pressure (bar) Constr. rmsd 2.98358e+02 5.21058e+00 1.85048e-04 DD step 14776999 load imb.: force 17.8% Step Time Lambda 14777000 295540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04382e+03 1.22996e+04 3.16042e+01 7.37015e+01 -9.09055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49597e+04 -1.52907e+04 -1.25707e+05 3.10662e+04 -9.46410e+04 Temperature Pressure (bar) Constr. rmsd 2.97163e+02 2.84791e+00 1.90023e-04 DD step 14777499 load imb.: force 18.0% Step Time Lambda 14777500 295550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21035e+03 1.20357e+04 3.08341e+01 6.88134e+01 -9.10597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45182e+04 -1.52882e+04 -1.25520e+05 3.13881e+04 -9.41322e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -6.78620e+01 1.92945e-04 DD step 14777999 load imb.: force 20.3% Step Time Lambda 14778000 295560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10790e+03 1.20442e+04 2.39860e+01 6.49304e+01 -9.19622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52287e+04 -1.53584e+04 -1.27308e+05 3.15041e+04 -9.58042e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 -2.40177e-01 1.99156e-04 DD step 14778499 load imb.: force 22.4% Step Time Lambda 14778500 295570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29940e+03 1.21873e+04 2.86706e+01 5.55387e+01 -9.16670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45530e+04 -1.52831e+04 -1.25932e+05 3.16930e+04 -9.42392e+04 Temperature Pressure (bar) Constr. rmsd 3.03159e+02 -5.50586e+00 1.94657e-04 DD step 14778999 load imb.: force 20.2% Step Time Lambda 14779000 295580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05207e+03 1.21472e+04 1.74551e+01 6.43775e+01 -9.12603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52763e+04 -1.53963e+04 -1.26652e+05 3.10616e+04 -9.55902e+04 Temperature Pressure (bar) Constr. rmsd 2.97119e+02 1.37220e+01 1.97178e-04 DD step 14779499 load imb.: force 22.1% Step Time Lambda 14779500 295590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04719e+03 1.20939e+04 2.53454e+01 6.48483e+01 -9.16718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46747e+04 -1.52211e+04 -1.26336e+05 3.16972e+04 -9.46392e+04 Temperature Pressure (bar) Constr. rmsd 3.03199e+02 -9.71428e+01 2.07147e-04 DD step 14779999 load imb.: force 18.9% Step Time Lambda 14780000 295600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88635e+03 1.21810e+04 2.59991e+01 7.55266e+01 -9.11324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49071e+04 -1.53091e+04 -1.26180e+05 3.16538e+04 -9.45260e+04 Temperature Pressure (bar) Constr. rmsd 3.02784e+02 1.73025e+01 1.90071e-04 DD step 14780499 load imb.: force 19.3% Step Time Lambda 14780500 295610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78231e+03 1.23599e+04 2.84521e+01 6.28909e+01 -9.05346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50808e+04 -1.52499e+04 -1.25632e+05 3.12110e+04 -9.44208e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 7.94610e+01 2.04729e-04 DD step 14780999 load imb.: force 21.2% Step Time Lambda 14781000 295620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75595e+03 1.23420e+04 2.75512e+01 5.13094e+01 -9.11020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44723e+04 -1.52531e+04 -1.25651e+05 3.19378e+04 -9.37128e+04 Temperature Pressure (bar) Constr. rmsd 3.05501e+02 -1.23623e+00 2.04238e-04 DD step 14781499 load imb.: force 18.5% Step Time Lambda 14781500 295630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18342e+03 1.23599e+04 3.36370e+01 6.60126e+01 -9.14189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51668e+04 -1.53897e+04 -1.26332e+05 3.10983e+04 -9.52342e+04 Temperature Pressure (bar) Constr. rmsd 2.97470e+02 -9.50133e+01 1.86570e-04 DD step 14781999 load imb.: force 18.4% Step Time Lambda 14782000 295640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10546e+03 1.21111e+04 2.09723e+01 5.14124e+01 -9.11150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45345e+04 -1.51521e+04 -1.25513e+05 3.11733e+04 -9.43393e+04 Temperature Pressure (bar) Constr. rmsd 2.98188e+02 2.26756e+01 1.96975e-04 DD step 14782499 load imb.: force 17.7% Step Time Lambda 14782500 295650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07411e+03 1.21599e+04 3.04570e+01 7.07652e+01 -9.12843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46128e+04 -1.52868e+04 -1.25849e+05 3.18137e+04 -9.40350e+04 Temperature Pressure (bar) Constr. rmsd 3.04313e+02 -1.22963e+00 2.01273e-04 DD step 14782999 load imb.: force 18.9% Step Time Lambda 14783000 295660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95168e+03 1.22553e+04 3.93565e+01 6.76931e+01 -9.12915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51152e+04 -1.52981e+04 -1.26391e+05 3.15452e+04 -9.48455e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 -7.36735e+01 2.09982e-04 DD step 14783499 load imb.: force 17.8% Step Time Lambda 14783500 295670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86628e+03 1.21866e+04 2.99117e+01 7.04592e+01 -9.11901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44106e+04 -1.52223e+04 -1.25670e+05 3.18779e+04 -9.37919e+04 Temperature Pressure (bar) Constr. rmsd 3.04927e+02 -5.36932e+01 1.94141e-04 DD step 14783999 load imb.: force 20.0% Step Time Lambda 14784000 295680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11624e+03 1.23500e+04 4.42882e+01 7.56349e+01 -9.10945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49563e+04 -1.52673e+04 -1.25732e+05 3.12078e+04 -9.45241e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 3.73592e+01 1.88936e-04 DD step 14784499 load imb.: force 20.7% Step Time Lambda 14784500 295690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06457e+03 1.23459e+04 2.65134e+01 7.06102e+01 -9.10798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49805e+04 -1.53499e+04 -1.25903e+05 3.16178e+04 -9.42848e+04 Temperature Pressure (bar) Constr. rmsd 3.02439e+02 -2.98897e+01 1.99645e-04 DD step 14784999 load imb.: force 16.3% Step Time Lambda 14785000 295700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22791e+03 1.21702e+04 4.14845e+01 6.69454e+01 -9.11405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48742e+04 -1.52064e+04 -1.25714e+05 3.15157e+04 -9.41988e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 1.01670e+02 1.97186e-04 DD step 14785499 load imb.: force 17.4% Step Time Lambda 14785500 295710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24857e+03 1.23198e+04 4.27628e+01 5.47931e+01 -9.15300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49253e+04 -1.52755e+04 -1.26065e+05 3.12241e+04 -9.48408e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 2.99526e+01 1.90621e-04 DD step 14785999 load imb.: force 19.7% Step Time Lambda 14786000 295720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12007e+03 1.22202e+04 3.49569e+01 6.20399e+01 -9.15148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50627e+04 -1.52455e+04 -1.26386e+05 3.14613e+04 -9.49243e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 7.66678e+01 1.92960e-04 DD step 14786499 load imb.: force 18.2% Step Time Lambda 14786500 295730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02092e+03 1.21435e+04 3.01167e+01 4.80706e+01 -9.15765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44473e+04 -1.52190e+04 -1.26000e+05 3.13768e+04 -9.46233e+04 Temperature Pressure (bar) Constr. rmsd 3.00135e+02 -1.12228e+01 1.91364e-04 DD step 14786999 load imb.: force 22.2% Step Time Lambda 14787000 295740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27308e+03 1.21902e+04 3.63845e+01 5.71081e+01 -9.16130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43330e+04 -1.52907e+04 -1.25680e+05 3.07753e+04 -9.49048e+04 Temperature Pressure (bar) Constr. rmsd 2.94380e+02 3.97687e+00 1.83863e-04 DD step 14787499 load imb.: force 20.5% Step Time Lambda 14787500 295750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02940e+03 1.20362e+04 2.84716e+01 5.69215e+01 -9.15616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49169e+04 -1.51899e+04 -1.26517e+05 3.13115e+04 -9.52058e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 1.05020e+02 1.90073e-04 DD step 14787999 load imb.: force 20.6% Step Time Lambda 14788000 295760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09726e+03 1.23969e+04 3.97061e+01 4.74378e+01 -9.07859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49788e+04 -1.52539e+04 -1.25437e+05 3.11935e+04 -9.42438e+04 Temperature Pressure (bar) Constr. rmsd 2.98381e+02 5.77626e+01 1.96577e-04 DD step 14788499 load imb.: force 17.7% Step Time Lambda 14788500 295770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03791e+03 1.20670e+04 2.49010e+01 6.96548e+01 -9.12936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44530e+04 -1.52185e+04 -1.25766e+05 3.11993e+04 -9.45663e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 6.45573e+01 1.86142e-04 DD step 14788999 load imb.: force 18.6% Step Time Lambda 14789000 295780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04610e+03 1.23162e+04 3.62706e+01 5.88650e+01 -9.12488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50324e+04 -1.51932e+04 -1.26017e+05 3.11965e+04 -9.48204e+04 Temperature Pressure (bar) Constr. rmsd 2.98410e+02 -9.58521e+01 1.91955e-04 DD step 14789499 load imb.: force 19.1% Step Time Lambda 14789500 295790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94510e+03 1.22555e+04 2.50616e+01 6.95766e+01 -9.13087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46321e+04 -1.53210e+04 -1.25967e+05 3.15348e+04 -9.44317e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 -7.05534e+01 1.99970e-04 DD step 14789999 load imb.: force 20.5% Step Time Lambda 14790000 295800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97190e+03 1.22216e+04 1.83229e+01 6.67253e+01 -9.09625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46703e+04 -1.51753e+04 -1.25530e+05 3.19411e+04 -9.35886e+04 Temperature Pressure (bar) Constr. rmsd 3.05532e+02 1.03208e+02 2.07330e-04 DD step 14790499 load imb.: force 19.0% Step Time Lambda 14790500 295810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06529e+03 1.22974e+04 2.20068e+01 5.57626e+01 -9.09012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46389e+04 -1.52760e+04 -1.25376e+05 3.09865e+04 -9.43892e+04 Temperature Pressure (bar) Constr. rmsd 2.96401e+02 -3.45383e+01 2.01439e-04 DD step 14790999 load imb.: force 18.3% Step Time Lambda 14791000 295820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98126e+03 1.23564e+04 2.96056e+01 6.87860e+01 -9.11127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49246e+04 -1.52109e+04 -1.25812e+05 3.09420e+04 -9.48701e+04 Temperature Pressure (bar) Constr. rmsd 2.95975e+02 -3.82145e+01 1.99488e-04 DD step 14791499 load imb.: force 19.6% Step Time Lambda 14791500 295830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03059e+03 1.23118e+04 3.59502e+01 7.41667e+01 -9.18193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53009e+04 -1.53383e+04 -1.27006e+05 3.19689e+04 -9.50370e+04 Temperature Pressure (bar) Constr. rmsd 3.05798e+02 -4.72653e+01 2.18919e-04 DD step 14791999 load imb.: force 17.5% Step Time Lambda 14792000 295840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06336e+03 1.22197e+04 3.84270e+01 6.67493e+01 -9.11870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46783e+04 -1.51466e+04 -1.25624e+05 3.13654e+04 -9.42583e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 -9.85221e+01 1.84619e-04 DD step 14792499 load imb.: force 20.5% Step Time Lambda 14792500 295850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07796e+03 1.22024e+04 3.13250e+01 5.04349e+01 -9.13851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47035e+04 -1.52278e+04 -1.25954e+05 3.08688e+04 -9.50855e+04 Temperature Pressure (bar) Constr. rmsd 2.95275e+02 -7.48525e+01 1.93305e-04 DD step 14792999 load imb.: force 21.1% Step Time Lambda 14793000 295860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04360e+03 1.24004e+04 3.68823e+01 5.05632e+01 -9.09580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50543e+04 -1.53616e+04 -1.25843e+05 3.13428e+04 -9.44997e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 -8.46694e+01 2.03330e-04 DD step 14793499 load imb.: force 21.8% Step Time Lambda 14793500 295870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10876e+03 1.24764e+04 1.95799e+01 5.14744e+01 -9.10343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56103e+04 -1.55001e+04 -1.26489e+05 3.12579e+04 -9.52307e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 1.09575e+02 1.97632e-04 DD step 14793999 load imb.: force 19.3% Step Time Lambda 14794000 295880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08454e+03 1.24399e+04 1.81219e+01 5.42452e+01 -9.11801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57569e+04 -1.54570e+04 -1.26797e+05 3.15288e+04 -9.52683e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 1.02105e+02 2.06806e-04 DD step 14794499 load imb.: force 15.0% Step Time Lambda 14794500 295890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21561e+03 1.21470e+04 2.86914e+01 5.00892e+01 -9.18462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46189e+04 -1.53649e+04 -1.26389e+05 3.12566e+04 -9.51320e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 -3.76387e+01 1.87837e-04 DD step 14794999 load imb.: force 18.5% Step Time Lambda 14795000 295900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07563e+03 1.23733e+04 2.68071e+01 4.03792e+01 -9.08756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51421e+04 -1.52945e+04 -1.25796e+05 3.12452e+04 -9.45508e+04 Temperature Pressure (bar) Constr. rmsd 2.98876e+02 -6.64479e+01 2.06094e-04 DD step 14795499 load imb.: force 17.5% Step Time Lambda 14795500 295910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28222e+03 1.21337e+04 2.60958e+01 5.42858e+01 -9.14891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48352e+04 -1.52239e+04 -1.26052e+05 3.14783e+04 -9.45736e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 -2.76420e+01 1.89761e-04 DD step 14795999 load imb.: force 18.6% Step Time Lambda 14796000 295920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27589e+03 1.22634e+04 4.00578e+01 6.60303e+01 -9.14728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52889e+04 -1.54177e+04 -1.26534e+05 3.11702e+04 -9.53638e+04 Temperature Pressure (bar) Constr. rmsd 2.98158e+02 -8.52048e+01 1.95798e-04 DD step 14796499 load imb.: force 20.8% Step Time Lambda 14796500 295930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95169e+03 1.24872e+04 3.16693e+01 6.76755e+01 -9.16132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53827e+04 -1.53649e+04 -1.26823e+05 3.12403e+04 -9.55823e+04 Temperature Pressure (bar) Constr. rmsd 2.98829e+02 -7.53606e+01 1.98320e-04 DD step 14796999 load imb.: force 16.2% Step Time Lambda 14797000 295940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14205e+03 1.21558e+04 3.70104e+01 5.05195e+01 -9.14180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51457e+04 -1.52949e+04 -1.26473e+05 3.15199e+04 -9.49532e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 2.09710e+01 2.04091e-04 DD step 14797499 load imb.: force 16.4% Step Time Lambda 14797500 295950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96556e+03 1.24748e+04 3.45809e+01 4.16326e+01 -9.15731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51172e+04 -1.53944e+04 -1.26568e+05 3.10706e+04 -9.54975e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 7.50269e+01 1.94134e-04 DD step 14797999 load imb.: force 19.5% Step Time Lambda 14798000 295960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06684e+03 1.23825e+04 2.56219e+01 5.98010e+01 -9.17592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46747e+04 -1.53690e+04 -1.26268e+05 3.14038e+04 -9.48644e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 5.16644e+00 2.11344e-04 DD step 14798499 load imb.: force 18.1% Step Time Lambda 14798500 295970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09861e+03 1.20863e+04 2.76110e+01 6.01995e+01 -9.15614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47138e+04 -1.51125e+04 -1.26115e+05 3.16967e+04 -9.44183e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 3.46316e+00 2.07611e-04 DD step 14798999 load imb.: force 16.8% Step Time Lambda 14799000 295980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06836e+03 1.22962e+04 1.50414e+01 6.01234e+01 -9.13434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44296e+04 -1.53262e+04 -1.25659e+05 3.15370e+04 -9.41224e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 -5.82297e+01 1.93091e-04 DD step 14799499 load imb.: force 17.1% Step Time Lambda 14799500 295990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98778e+03 1.20796e+04 1.89992e+01 5.81779e+01 -9.09983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46409e+04 -1.52763e+04 -1.25771e+05 3.12367e+04 -9.45343e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 4.22461e+01 2.05393e-04 DD step 14799999 load imb.: force 22.0% Step Time Lambda 14800000 296000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96921e+03 1.22309e+04 3.72314e+01 6.41062e+01 -9.11532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45803e+04 -1.53547e+04 -1.25787e+05 3.11147e+04 -9.46720e+04 Temperature Pressure (bar) Constr. rmsd 2.97628e+02 8.90176e+01 1.94608e-04 DD step 14800499 load imb.: force 16.5% Step Time Lambda 14800500 296010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09862e+03 1.22516e+04 2.63152e+01 5.95976e+01 -9.09398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53247e+04 -1.51590e+04 -1.25987e+05 3.12542e+04 -9.47332e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 1.10620e+02 1.95052e-04 DD step 14800999 load imb.: force 18.5% Step Time Lambda 14801000 296020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01951e+03 1.21870e+04 3.34613e+01 6.36565e+01 -9.14043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41674e+04 -1.51291e+04 -1.25397e+05 3.19636e+04 -9.34335e+04 Temperature Pressure (bar) Constr. rmsd 3.05748e+02 -1.39277e+01 2.08665e-04 DD step 14801499 load imb.: force 20.5% Step Time Lambda 14801500 296030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14432e+03 1.23010e+04 2.26386e+01 6.42447e+01 -9.08794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48452e+04 -1.53037e+04 -1.25496e+05 3.16129e+04 -9.38832e+04 Temperature Pressure (bar) Constr. rmsd 3.02393e+02 6.97408e+00 1.97860e-04 DD step 14801999 load imb.: force 24.2% Step Time Lambda 14802000 296040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93216e+03 1.23242e+04 2.24383e+01 4.96419e+01 -9.09855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52790e+04 -1.52710e+04 -1.26207e+05 3.12110e+04 -9.49961e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 -1.24393e+00 1.92158e-04 DD step 14802499 load imb.: force 20.6% Step Time Lambda 14802500 296050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73543e+03 1.21369e+04 3.34324e+01 8.05983e+01 -9.14534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46956e+04 -1.50558e+04 -1.26218e+05 3.11314e+04 -9.50870e+04 Temperature Pressure (bar) Constr. rmsd 2.97787e+02 -2.32884e+01 1.97667e-04 DD step 14802999 load imb.: force 18.3% Step Time Lambda 14803000 296060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99774e+03 1.22466e+04 2.01367e+01 6.79097e+01 -9.09523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50165e+04 -1.54006e+04 -1.26037e+05 3.13149e+04 -9.47221e+04 Temperature Pressure (bar) Constr. rmsd 2.99542e+02 9.38267e+01 2.01746e-04 DD step 14803499 load imb.: force 17.5% Step Time Lambda 14803500 296070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95682e+03 1.21766e+04 1.90455e+01 5.76247e+01 -9.10509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46739e+04 -1.50180e+04 -1.25533e+05 3.15293e+04 -9.40034e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 -5.37686e+01 1.95240e-04 DD step 14803999 load imb.: force 18.4% Step Time Lambda 14804000 296080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07482e+03 1.23269e+04 2.57772e+01 7.39359e+01 -9.13016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49508e+04 -1.52389e+04 -1.25990e+05 3.13106e+04 -9.46792e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 -6.03711e+01 1.99866e-04 DD step 14804499 load imb.: force 20.8% Step Time Lambda 14804500 296090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94152e+03 1.19854e+04 3.69540e+01 6.04135e+01 -9.05704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50024e+04 -1.51719e+04 -1.25720e+05 3.11944e+04 -9.45260e+04 Temperature Pressure (bar) Constr. rmsd 2.98389e+02 1.07172e+01 1.95335e-04 DD step 14804999 load imb.: force 20.0% Step Time Lambda 14805000 296100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91839e+03 1.22208e+04 2.80657e+01 6.23963e+01 -9.07606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53099e+04 -1.52553e+04 -1.26096e+05 3.09843e+04 -9.51118e+04 Temperature Pressure (bar) Constr. rmsd 2.96380e+02 -9.51344e+00 1.87091e-04 DD step 14805499 load imb.: force 21.3% Step Time Lambda 14805500 296110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97897e+03 1.20495e+04 2.14676e+01 6.74142e+01 -9.12776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46652e+04 -1.51573e+04 -1.25983e+05 3.17605e+04 -9.42223e+04 Temperature Pressure (bar) Constr. rmsd 3.03805e+02 -1.32197e+02 1.97483e-04 DD step 14805999 load imb.: force 19.7% Step Time Lambda 14806000 296120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12723e+03 1.20986e+04 2.53824e+01 9.82020e+01 -9.05455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49091e+04 -1.52676e+04 -1.25373e+05 3.06736e+04 -9.46993e+04 Temperature Pressure (bar) Constr. rmsd 2.93408e+02 -2.43638e+00 1.98268e-04 DD step 14806499 load imb.: force 21.6% Step Time Lambda 14806500 296130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19393e+03 1.26928e+04 2.90796e+01 8.27295e+01 -9.11052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52904e+04 -1.53970e+04 -1.25794e+05 3.13663e+04 -9.44277e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 1.84976e+01 2.01698e-04 DD step 14806999 load imb.: force 19.4% Step Time Lambda 14807000 296140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03237e+03 1.22595e+04 2.51364e+01 3.90559e+01 -9.11525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49474e+04 -1.52869e+04 -1.26031e+05 3.14976e+04 -9.45330e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 -1.17045e+02 1.87635e-04 DD step 14807499 load imb.: force 17.2% Step Time Lambda 14807500 296150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01985e+03 1.20672e+04 1.46438e+01 4.45918e+01 -9.14052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42435e+04 -1.51576e+04 -1.25660e+05 3.13043e+04 -9.43557e+04 Temperature Pressure (bar) Constr. rmsd 2.99441e+02 -4.98882e+01 1.89565e-04 DD step 14807999 load imb.: force 20.8% Step Time Lambda 14808000 296160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83071e+03 1.23214e+04 2.69757e+01 6.69676e+01 -9.11106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48993e+04 -1.53316e+04 -1.26095e+05 3.14755e+04 -9.46199e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 -5.22504e+01 1.98997e-04 DD step 14808499 load imb.: force 20.2% Step Time Lambda 14808500 296170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08653e+03 1.22963e+04 2.79807e+01 5.89499e+01 -9.13625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44976e+04 -1.51528e+04 -1.25543e+05 3.13115e+04 -9.42317e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 -4.82168e+01 1.86236e-04 DD step 14808999 load imb.: force 19.0% Step Time Lambda 14809000 296180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12190e+03 1.22357e+04 3.28672e+01 7.22960e+01 -9.12711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48711e+04 -1.53240e+04 -1.26003e+05 3.16950e+04 -9.43084e+04 Temperature Pressure (bar) Constr. rmsd 3.03179e+02 1.16195e+01 1.89821e-04 DD step 14809499 load imb.: force 17.8% Step Time Lambda 14809500 296190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80803e+03 1.20537e+04 3.17927e+01 7.30637e+01 -9.13305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40608e+04 -1.50635e+04 -1.25488e+05 3.11751e+04 -9.43131e+04 Temperature Pressure (bar) Constr. rmsd 2.98205e+02 -2.98594e+01 1.91524e-04 DD step 14809999 load imb.: force 20.2% Step Time Lambda 14810000 296200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06026e+03 1.22153e+04 2.29954e+01 5.72241e+01 -9.15336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49218e+04 -1.52190e+04 -1.26319e+05 3.14152e+04 -9.49035e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 -4.38543e+01 1.90910e-04 DD step 14810499 load imb.: force 20.1% Step Time Lambda 14810500 296210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92050e+03 1.22953e+04 3.33391e+01 8.38379e+01 -9.05052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50794e+04 -1.52631e+04 -1.25515e+05 3.16485e+04 -9.38663e+04 Temperature Pressure (bar) Constr. rmsd 3.02733e+02 4.75121e+01 1.95768e-04 DD step 14810999 load imb.: force 20.9% Step Time Lambda 14811000 296220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07046e+03 1.21760e+04 3.12737e+01 8.02224e+01 -9.04960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44270e+04 -1.51377e+04 -1.24703e+05 3.13431e+04 -9.33596e+04 Temperature Pressure (bar) Constr. rmsd 2.99812e+02 6.04994e+01 1.95784e-04 DD step 14811499 load imb.: force 19.1% Step Time Lambda 14811500 296230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89055e+03 1.21583e+04 2.94227e+01 7.23135e+01 -9.10045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50874e+04 -1.52671e+04 -1.26208e+05 3.15974e+04 -9.46110e+04 Temperature Pressure (bar) Constr. rmsd 3.02245e+02 -5.27033e+00 1.91624e-04 DD step 14811999 load imb.: force 15.7% Step Time Lambda 14812000 296240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06646e+03 1.22984e+04 1.78857e+01 6.78522e+01 -9.14094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43429e+04 -1.51326e+04 -1.25434e+05 3.08143e+04 -9.46201e+04 Temperature Pressure (bar) Constr. rmsd 2.94754e+02 1.17684e+01 1.99994e-04 DD step 14812499 load imb.: force 21.1% Step Time Lambda 14812500 296250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08706e+03 1.21261e+04 4.10978e+01 5.84077e+01 -9.13204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47296e+04 -1.53242e+04 -1.26062e+05 3.15637e+04 -9.44979e+04 Temperature Pressure (bar) Constr. rmsd 3.01922e+02 6.01310e+01 1.98397e-04 DD step 14812999 load imb.: force 21.1% Step Time Lambda 14813000 296260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06517e+03 1.21668e+04 2.41033e+01 3.79603e+01 -9.07592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49723e+04 -1.51689e+04 -1.25606e+05 3.14685e+04 -9.41379e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 9.86845e+01 1.95837e-04 DD step 14813499 load imb.: force 20.8% Step Time Lambda 14813500 296270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86751e+03 1.21655e+04 2.90340e+01 7.56904e+01 -9.08683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45759e+04 -1.52169e+04 -1.25523e+05 3.09751e+04 -9.45482e+04 Temperature Pressure (bar) Constr. rmsd 2.96292e+02 4.42078e+01 1.96895e-04 DD step 14813999 load imb.: force 17.7% Step Time Lambda 14814000 296280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05738e+03 1.22823e+04 3.06135e+01 4.87991e+01 -9.14721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47329e+04 -1.55046e+04 -1.26291e+05 3.14344e+04 -9.48561e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 1.41603e+01 2.01511e-04 DD step 14814499 load imb.: force 19.0% Step Time Lambda 14814500 296290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19140e+03 1.23321e+04 2.01006e+01 8.89209e+01 -9.12117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50684e+04 -1.55067e+04 -1.26154e+05 3.16064e+04 -9.45478e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 3.43438e+01 2.00074e-04 DD step 14814999 load imb.: force 19.4% Step Time Lambda 14815000 296300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00539e+03 1.22469e+04 2.57432e+01 8.12990e+01 -9.09706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47086e+04 -1.52279e+04 -1.25548e+05 3.12724e+04 -9.42754e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 6.76137e+01 1.93078e-04 DD step 14815499 load imb.: force 19.9% Step Time Lambda 14815500 296310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93114e+03 1.21903e+04 3.00783e+01 7.53981e+01 -9.09010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47270e+04 -1.52546e+04 -1.25656e+05 3.11904e+04 -9.44652e+04 Temperature Pressure (bar) Constr. rmsd 2.98352e+02 6.34049e+01 2.03380e-04 DD step 14815999 load imb.: force 18.2% Step Time Lambda 14816000 296320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11356e+03 1.21071e+04 1.87017e+01 6.13491e+01 -9.07677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50567e+04 -1.52042e+04 -1.25728e+05 3.14251e+04 -9.43028e+04 Temperature Pressure (bar) Constr. rmsd 3.00596e+02 -2.69244e+01 1.92059e-04 DD step 14816499 load imb.: force 18.8% Step Time Lambda 14816500 296330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08155e+03 1.26503e+04 3.68975e+01 5.78152e+01 -9.12968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54380e+04 -1.55275e+04 -1.26436e+05 3.16640e+04 -9.47716e+04 Temperature Pressure (bar) Constr. rmsd 3.02882e+02 -7.24683e+01 1.95511e-04 DD step 14816999 load imb.: force 16.8% Step Time Lambda 14817000 296340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95639e+03 1.21401e+04 3.17546e+01 4.97150e+01 -9.09099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49634e+04 -1.52245e+04 -1.25920e+05 3.10547e+04 -9.48652e+04 Temperature Pressure (bar) Constr. rmsd 2.97053e+02 4.90273e+01 1.95090e-04 DD step 14817499 load imb.: force 18.5% Step Time Lambda 14817500 296350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09088e+03 1.22823e+04 2.23724e+01 9.48809e+01 -9.09974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48676e+04 -1.52600e+04 -1.25635e+05 3.20244e+04 -9.36102e+04 Temperature Pressure (bar) Constr. rmsd 3.06329e+02 1.29486e+02 2.05260e-04 DD step 14817999 load imb.: force 18.3% Step Time Lambda 14818000 296360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10578e+03 1.22286e+04 1.90541e+01 5.65350e+01 -9.07582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49336e+04 -1.51723e+04 -1.25454e+05 3.15681e+04 -9.38860e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 5.59702e+01 2.07350e-04 DD step 14818499 load imb.: force 21.8% Step Time Lambda 14818500 296370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04660e+03 1.20755e+04 1.97930e+01 7.36295e+01 -9.12528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45213e+04 -1.51158e+04 -1.25674e+05 3.10251e+04 -9.46493e+04 Temperature Pressure (bar) Constr. rmsd 2.96770e+02 -3.26457e+01 1.88326e-04 DD step 14818999 load imb.: force 16.7% Step Time Lambda 14819000 296380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09820e+03 1.22683e+04 3.70798e+01 7.62801e+01 -9.13328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46812e+04 -1.53892e+04 -1.25923e+05 3.14023e+04 -9.45211e+04 Temperature Pressure (bar) Constr. rmsd 3.00379e+02 -6.06067e+01 1.94769e-04 DD step 14819499 load imb.: force 18.1% Step Time Lambda 14819500 296390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95344e+03 1.23245e+04 2.37546e+01 6.36441e+01 -9.11536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45243e+04 -1.52760e+04 -1.25589e+05 3.11538e+04 -9.44347e+04 Temperature Pressure (bar) Constr. rmsd 2.98001e+02 -1.70753e+01 1.90821e-04 DD step 14819999 load imb.: force 22.3% Step Time Lambda 14820000 296400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09850e+03 1.23137e+04 2.11125e+01 6.85676e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45528e+04 -1.52074e+04 -1.25364e+05 3.16075e+04 -9.37562e+04 Temperature Pressure (bar) Constr. rmsd 3.02341e+02 3.14604e-01 1.92009e-04 DD step 14820499 load imb.: force 19.3% Step Time Lambda 14820500 296410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07519e+03 1.22665e+04 2.63275e+01 5.11534e+01 -9.13017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46538e+04 -1.52917e+04 -1.25828e+05 3.13310e+04 -9.44970e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 2.77490e+01 1.97446e-04 DD step 14820999 load imb.: force 21.0% Step Time Lambda 14821000 296420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09798e+03 1.24056e+04 3.06553e+01 6.21528e+01 -9.13587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50703e+04 -1.54516e+04 -1.26284e+05 3.20491e+04 -9.42352e+04 Temperature Pressure (bar) Constr. rmsd 3.06565e+02 -1.20405e+01 1.98638e-04 DD step 14821499 load imb.: force 18.0% Step Time Lambda 14821500 296430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97358e+03 1.21357e+04 3.68568e+01 5.81901e+01 -9.11614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47748e+04 -1.51860e+04 -1.25918e+05 3.12381e+04 -9.46798e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 -7.63888e+00 1.91223e-04 DD step 14821999 load imb.: force 18.3% Step Time Lambda 14822000 296440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02392e+03 1.22953e+04 4.77291e+01 4.85869e+01 -9.10111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48313e+04 -1.51676e+04 -1.25594e+05 3.15022e+04 -9.40922e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 -1.73319e+01 1.89803e-04 DD step 14822499 load imb.: force 16.2% Step Time Lambda 14822500 296450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14691e+03 1.21921e+04 4.48193e+01 6.66405e+01 -9.11208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45051e+04 -1.51837e+04 -1.25359e+05 3.13100e+04 -9.40491e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 6.48797e+01 1.99463e-04 DD step 14822999 load imb.: force 18.6% Step Time Lambda 14823000 296460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00989e+03 1.21833e+04 3.73612e+01 8.98763e+01 -9.14072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47219e+04 -1.51489e+04 -1.25958e+05 3.11261e+04 -9.48315e+04 Temperature Pressure (bar) Constr. rmsd 2.97736e+02 -4.42109e+01 1.95447e-04 DD step 14823499 load imb.: force 19.6% Step Time Lambda 14823500 296470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96372e+03 1.22844e+04 2.42448e+01 7.48889e+01 -9.14934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45054e+04 -1.51116e+04 -1.25763e+05 3.14226e+04 -9.43405e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 -1.27274e+01 1.98570e-04 DD step 14823999 load imb.: force 20.2% Step Time Lambda 14824000 296480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04079e+03 1.20552e+04 2.95019e+01 4.58633e+01 -9.09510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43877e+04 -1.50974e+04 -1.25265e+05 3.12379e+04 -9.40270e+04 Temperature Pressure (bar) Constr. rmsd 2.98806e+02 -4.26831e+01 1.77227e-04 DD step 14824499 load imb.: force 19.1% Step Time Lambda 14824500 296490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10394e+03 1.23099e+04 2.37797e+01 6.25975e+01 -9.13444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52025e+04 -1.53437e+04 -1.26390e+05 3.15250e+04 -9.48654e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 -4.87870e+01 1.87226e-04 DD step 14824999 load imb.: force 18.8% Step Time Lambda 14825000 296500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06768e+03 1.21156e+04 1.95560e+01 6.14794e+01 -9.12603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48189e+04 -1.51662e+04 -1.25981e+05 3.12522e+04 -9.47290e+04 Temperature Pressure (bar) Constr. rmsd 2.98942e+02 8.41605e+00 1.98016e-04 DD step 14825499 load imb.: force 17.6% Step Time Lambda 14825500 296510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10779e+03 1.22480e+04 1.83346e+01 5.85106e+01 -9.10915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53027e+04 -1.52712e+04 -1.26233e+05 3.13772e+04 -9.48556e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 -1.59984e+01 1.90687e-04 DD step 14825999 load imb.: force 17.3% Step Time Lambda 14826000 296520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23017e+03 1.20393e+04 2.25852e+01 5.55413e+01 -9.08454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44139e+04 -1.51114e+04 -1.25023e+05 3.14758e+04 -9.35472e+04 Temperature Pressure (bar) Constr. rmsd 3.01082e+02 -2.42653e+01 1.97690e-04 DD step 14826499 load imb.: force 20.7% Step Time Lambda 14826500 296530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11049e+03 1.21126e+04 1.54408e+01 5.90080e+01 -9.08251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43260e+04 -1.52930e+04 -1.25147e+05 3.16977e+04 -9.34489e+04 Temperature Pressure (bar) Constr. rmsd 3.03204e+02 -5.09859e+01 1.96892e-04 DD step 14826999 load imb.: force 23.4% Step Time Lambda 14827000 296540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93691e+03 1.24013e+04 1.81886e+01 5.11011e+01 -9.07333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53040e+04 -1.53531e+04 -1.25983e+05 3.15485e+04 -9.44344e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 6.25784e+01 2.03353e-04 DD step 14827499 load imb.: force 18.8% Step Time Lambda 14827500 296550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07001e+03 1.23317e+04 2.22047e+01 6.02358e+01 -9.07853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46988e+04 -1.52941e+04 -1.25294e+05 3.16148e+04 -9.36793e+04 Temperature Pressure (bar) Constr. rmsd 3.02410e+02 4.01250e+01 1.92033e-04 DD step 14827999 load imb.: force 19.6% Step Time Lambda 14828000 296560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94272e+03 1.23342e+04 1.99777e+01 7.06288e+01 -9.04872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54392e+04 -1.53379e+04 -1.25897e+05 3.08136e+04 -9.50831e+04 Temperature Pressure (bar) Constr. rmsd 2.94747e+02 3.20691e+01 1.91034e-04 DD step 14828499 load imb.: force 22.7% Step Time Lambda 14828500 296570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10747e+03 1.23566e+04 1.76479e+01 4.66159e+01 -9.14947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48438e+04 -1.53568e+04 -1.26167e+05 3.09780e+04 -9.51890e+04 Temperature Pressure (bar) Constr. rmsd 2.96319e+02 -2.42907e+01 1.90995e-04 DD step 14828999 load imb.: force 23.0% Step Time Lambda 14829000 296580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80692e+03 1.21663e+04 2.49918e+01 6.14830e+01 -9.13560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46205e+04 -1.51856e+04 -1.26102e+05 3.19348e+04 -9.41676e+04 Temperature Pressure (bar) Constr. rmsd 3.05472e+02 -6.91196e-01 1.94251e-04 DD step 14829499 load imb.: force 18.4% Step Time Lambda 14829500 296590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18081e+03 1.21979e+04 2.54405e+01 7.04656e+01 -9.09841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52825e+04 -1.52781e+04 -1.26070e+05 3.16851e+04 -9.43850e+04 Temperature Pressure (bar) Constr. rmsd 3.03083e+02 6.65894e+01 2.04357e-04 DD step 14829999 load imb.: force 16.6% Step Time Lambda 14830000 296600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06206e+03 1.22352e+04 2.03494e+01 6.84391e+01 -9.14545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49050e+04 -1.52249e+04 -1.26198e+05 3.12707e+04 -9.49277e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 1.53578e+01 1.99129e-04 DD step 14830499 load imb.: force 19.8% Step Time Lambda 14830500 296610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18406e+03 1.21237e+04 2.13800e+01 7.05675e+01 -9.13829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41593e+04 -1.51167e+04 -1.25259e+05 3.15008e+04 -9.37584e+04 Temperature Pressure (bar) Constr. rmsd 3.01321e+02 -5.89823e+01 2.02824e-04 DD step 14830999 load imb.: force 18.2% Step Time Lambda 14831000 296620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22217e+03 1.20757e+04 2.11740e+01 6.69884e+01 -9.11392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47975e+04 -1.52390e+04 -1.25790e+05 3.08850e+04 -9.49046e+04 Temperature Pressure (bar) Constr. rmsd 2.95431e+02 2.72639e+01 1.92938e-04 DD step 14831499 load imb.: force 21.7% Step Time Lambda 14831500 296630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26617e+03 1.22294e+04 2.99464e+01 4.40080e+01 -9.11741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51592e+04 -1.54312e+04 -1.26195e+05 3.16225e+04 -9.45725e+04 Temperature Pressure (bar) Constr. rmsd 3.02485e+02 -8.43073e+01 1.97237e-04 DD step 14831999 load imb.: force 21.8% Step Time Lambda 14832000 296640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13866e+03 1.20094e+04 3.39865e+01 5.37274e+01 -9.08830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44577e+04 -1.51665e+04 -1.25271e+05 3.18010e+04 -9.34704e+04 Temperature Pressure (bar) Constr. rmsd 3.04192e+02 4.81212e+01 2.03411e-04 DD step 14832499 load imb.: force 17.8% Step Time Lambda 14832500 296650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19212e+03 1.22928e+04 3.88833e+01 7.23970e+01 -9.07695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51862e+04 -1.53539e+04 -1.25714e+05 3.14982e+04 -9.42153e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 4.44847e+01 1.99826e-04 DD step 14832999 load imb.: force 16.8% Step Time Lambda 14833000 296660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10521e+03 1.21602e+04 2.87295e+01 6.72304e+01 -9.10114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52886e+04 -1.51758e+04 -1.26114e+05 3.13944e+04 -9.47200e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 7.23696e+01 1.98401e-04 DD step 14833499 load imb.: force 18.7% Step Time Lambda 14833500 296670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11095e+03 1.24254e+04 1.90254e+01 6.24688e+01 -9.13576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49539e+04 -1.51986e+04 -1.25892e+05 3.11249e+04 -9.47674e+04 Temperature Pressure (bar) Constr. rmsd 2.97724e+02 3.27901e+01 1.85564e-04 DD step 14833999 load imb.: force 22.6% Step Time Lambda 14834000 296680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20392e+03 1.22308e+04 1.40752e+01 3.83556e+01 -9.11799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46863e+04 -1.52697e+04 -1.25649e+05 3.10637e+04 -9.45851e+04 Temperature Pressure (bar) Constr. rmsd 2.97139e+02 -3.03032e+01 1.89551e-04 DD step 14834499 load imb.: force 22.1% Step Time Lambda 14834500 296690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03689e+03 1.20454e+04 4.43030e+01 5.82585e+01 -9.10475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44977e+04 -1.51368e+04 -1.25497e+05 3.13098e+04 -9.41873e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 -4.91566e+01 1.98927e-04 DD step 14834999 load imb.: force 21.3% Step Time Lambda 14835000 296700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94082e+03 1.21763e+04 2.00420e+01 4.32363e+01 -9.09885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44464e+04 -1.51846e+04 -1.25439e+05 3.18145e+04 -9.36244e+04 Temperature Pressure (bar) Constr. rmsd 3.04321e+02 8.16741e+00 2.01160e-04 DD step 14835499 load imb.: force 20.3% Step Time Lambda 14835500 296710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03475e+03 1.23902e+04 1.97710e+01 4.77273e+01 -9.08153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49810e+04 -1.53605e+04 -1.25664e+05 3.09958e+04 -9.46686e+04 Temperature Pressure (bar) Constr. rmsd 2.96490e+02 7.18090e+01 1.96044e-04 DD step 14835999 load imb.: force 23.8% Step Time Lambda 14836000 296720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97908e+03 1.22570e+04 2.36492e+01 8.20834e+01 -9.02706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50438e+04 -1.53015e+04 -1.25274e+05 3.14066e+04 -9.38675e+04 Temperature Pressure (bar) Constr. rmsd 3.00420e+02 -2.45043e+01 2.16208e-04 DD step 14836499 load imb.: force 18.3% Step Time Lambda 14836500 296730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01061e+03 1.23316e+04 1.92700e+01 5.06454e+01 -9.09181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47887e+04 -1.51974e+04 -1.25492e+05 3.17139e+04 -9.37782e+04 Temperature Pressure (bar) Constr. rmsd 3.03359e+02 -7.75416e+01 2.05522e-04 DD step 14836999 load imb.: force 19.0% Step Time Lambda 14837000 296740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93997e+03 1.22141e+04 3.20235e+01 5.26741e+01 -9.10311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46846e+04 -1.50936e+04 -1.25571e+05 3.11566e+04 -9.44139e+04 Temperature Pressure (bar) Constr. rmsd 2.98028e+02 -4.08321e+01 1.92674e-04 DD step 14837499 load imb.: force 18.4% Step Time Lambda 14837500 296750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12154e+03 1.24172e+04 2.81277e+01 6.99199e+01 -9.11321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49089e+04 -1.53385e+04 -1.25743e+05 3.12568e+04 -9.44860e+04 Temperature Pressure (bar) Constr. rmsd 2.98986e+02 9.12209e+01 1.94638e-04 DD step 14837999 load imb.: force 21.0% Step Time Lambda 14838000 296760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00043e+03 1.22677e+04 4.00140e+01 5.84517e+01 -9.09946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53669e+04 -1.51792e+04 -1.26174e+05 3.18437e+04 -9.43304e+04 Temperature Pressure (bar) Constr. rmsd 3.04601e+02 2.67249e+01 2.00108e-04 DD step 14838499 load imb.: force 22.3% Step Time Lambda 14838500 296770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31051e+03 1.22227e+04 3.37080e+01 7.34379e+01 -9.11993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49241e+04 -1.52120e+04 -1.25695e+05 3.09112e+04 -9.47839e+04 Temperature Pressure (bar) Constr. rmsd 2.95681e+02 6.49164e+01 1.90171e-04 DD step 14838999 load imb.: force 18.7% Step Time Lambda 14839000 296780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11056e+03 1.21319e+04 3.61678e+01 6.97774e+01 -9.03467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49541e+04 -1.52257e+04 -1.25178e+05 3.10458e+04 -9.41324e+04 Temperature Pressure (bar) Constr. rmsd 2.96968e+02 -1.19601e+00 1.95276e-04 DD step 14839499 load imb.: force 23.3% Step Time Lambda 14839500 296790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21989e+03 1.19529e+04 3.50431e+01 4.60679e+01 -9.12188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43572e+04 -1.52231e+04 -1.25545e+05 3.13252e+04 -9.42200e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 -4.98031e+01 1.96563e-04 DD step 14839999 load imb.: force 18.5% Step Time Lambda 14840000 296800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11519e+03 1.21833e+04 3.28268e+01 6.44931e+01 -9.13985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43667e+04 -1.51291e+04 -1.25499e+05 3.16953e+04 -9.38033e+04 Temperature Pressure (bar) Constr. rmsd 3.03181e+02 1.20432e+01 1.96520e-04 DD step 14840499 load imb.: force 19.1% Step Time Lambda 14840500 296810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12378e+03 1.20967e+04 2.14860e+01 6.72630e+01 -9.06259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44331e+04 -1.51954e+04 -1.24945e+05 3.15748e+04 -9.33704e+04 Temperature Pressure (bar) Constr. rmsd 3.02029e+02 -2.25993e+00 1.91829e-04 DD step 14840999 load imb.: force 19.1% Step Time Lambda 14841000 296820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14044e+03 1.21726e+04 2.95616e+01 7.20541e+01 -9.12118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48673e+04 -1.51286e+04 -1.25793e+05 3.20098e+04 -9.37831e+04 Temperature Pressure (bar) Constr. rmsd 3.06190e+02 -3.51389e+01 2.02822e-04 DD step 14841499 load imb.: force 18.4% Step Time Lambda 14841500 296830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13224e+03 1.22106e+04 2.82893e+01 5.81833e+01 -9.09245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49423e+04 -1.52459e+04 -1.25683e+05 3.12372e+04 -9.44463e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 -3.00944e+01 1.93751e-04 DD step 14841999 load imb.: force 20.2% Step Time Lambda 14842000 296840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00193e+03 1.22798e+04 3.24499e+01 7.38862e+01 -9.11763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48942e+04 -1.54536e+04 -1.26136e+05 3.15049e+04 -9.46311e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 -2.69341e+01 1.90164e-04 DD step 14842499 load imb.: force 22.7% Step Time Lambda 14842500 296850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89943e+03 1.21618e+04 2.85442e+01 4.25462e+01 -9.09836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47662e+04 -1.51065e+04 -1.25724e+05 3.15991e+04 -9.41249e+04 Temperature Pressure (bar) Constr. rmsd 3.02261e+02 1.07729e+02 2.06065e-04 DD step 14842999 load imb.: force 22.3% Step Time Lambda 14843000 296860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06850e+03 1.22289e+04 2.78662e+01 6.87085e+01 -9.10184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47518e+04 -1.51802e+04 -1.25556e+05 3.18111e+04 -9.37453e+04 Temperature Pressure (bar) Constr. rmsd 3.04289e+02 -6.46277e+01 1.89377e-04 DD step 14843499 load imb.: force 18.9% Step Time Lambda 14843500 296870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07837e+03 1.21231e+04 4.27308e+01 5.48601e+01 -9.10509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49759e+04 -1.52092e+04 -1.25937e+05 3.12912e+04 -9.46458e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 -2.85524e+01 1.97865e-04 DD step 14843999 load imb.: force 21.7% Step Time Lambda 14844000 296880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98476e+03 1.21177e+04 3.84805e+01 5.83906e+01 -9.09533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46608e+04 -1.52386e+04 -1.25653e+05 3.13059e+04 -9.43475e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 5.07987e+01 1.92099e-04 DD step 14844499 load imb.: force 20.9% Step Time Lambda 14844500 296890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01296e+03 1.22213e+04 2.88906e+01 5.87767e+01 -9.15918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46294e+04 -1.51518e+04 -1.26051e+05 3.16377e+04 -9.44134e+04 Temperature Pressure (bar) Constr. rmsd 3.02630e+02 -2.10114e+00 1.99342e-04 DD step 14844999 load imb.: force 18.0% Step Time Lambda 14845000 296900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08660e+03 1.21400e+04 3.01752e+01 6.17086e+01 -9.12444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53689e+04 -1.52609e+04 -1.26556e+05 3.17735e+04 -9.47821e+04 Temperature Pressure (bar) Constr. rmsd 3.03929e+02 -2.02335e+01 1.96366e-04 DD step 14845499 load imb.: force 19.1% Step Time Lambda 14845500 296910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94770e+03 1.21756e+04 3.47645e+01 9.23075e+01 -9.09335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51004e+04 -1.51914e+04 -1.25975e+05 3.10742e+04 -9.49006e+04 Temperature Pressure (bar) Constr. rmsd 2.97240e+02 9.80271e+01 1.98011e-04 DD step 14845999 load imb.: force 19.1% Step Time Lambda 14846000 296920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00616e+03 1.23839e+04 2.65396e+01 5.36544e+01 -9.09429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55120e+04 -1.53735e+04 -1.26358e+05 3.13987e+04 -9.49595e+04 Temperature Pressure (bar) Constr. rmsd 3.00344e+02 -3.15637e+01 2.04431e-04 DD step 14846499 load imb.: force 19.4% Step Time Lambda 14846500 296930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09879e+03 1.21187e+04 3.61397e+01 6.49830e+01 -9.13772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49522e+04 -1.53066e+04 -1.26317e+05 3.13403e+04 -9.49771e+04 Temperature Pressure (bar) Constr. rmsd 2.99786e+02 -1.55226e+02 1.97812e-04 DD step 14846999 load imb.: force 23.5% Step Time Lambda 14847000 296940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11107e+03 1.22198e+04 4.64419e+01 5.04573e+01 -9.19959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48237e+04 -1.52061e+04 -1.26598e+05 3.10382e+04 -9.55596e+04 Temperature Pressure (bar) Constr. rmsd 2.96896e+02 6.81239e+01 1.93887e-04 DD step 14847499 load imb.: force 20.2% Step Time Lambda 14847500 296950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09417e+03 1.22075e+04 2.10013e+01 4.62413e+01 -9.15505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50952e+04 -1.52216e+04 -1.26498e+05 3.11466e+04 -9.53519e+04 Temperature Pressure (bar) Constr. rmsd 2.97932e+02 5.95881e+01 1.95640e-04 DD step 14847999 load imb.: force 20.4% Step Time Lambda 14848000 296960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97088e+03 1.23549e+04 2.11816e+01 4.79897e+01 -9.06650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49221e+04 -1.51882e+04 -1.25380e+05 3.16173e+04 -9.37631e+04 Temperature Pressure (bar) Constr. rmsd 3.02435e+02 -1.22378e+02 2.01038e-04 DD step 14848499 load imb.: force 18.6% Step Time Lambda 14848500 296970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13208e+03 1.22057e+04 2.72795e+01 7.26918e+01 -9.09622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45708e+04 -1.52446e+04 -1.25340e+05 3.11043e+04 -9.42356e+04 Temperature Pressure (bar) Constr. rmsd 2.97527e+02 -8.66485e+01 1.90459e-04 DD step 14848999 load imb.: force 20.6% Step Time Lambda 14849000 296980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05506e+03 1.23140e+04 2.90695e+01 8.30154e+01 -9.14681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48366e+04 -1.53250e+04 -1.26149e+05 3.13927e+04 -9.47559e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 7.79392e+00 1.91986e-04 DD step 14849499 load imb.: force 17.1% Step Time Lambda 14849500 296990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03911e+03 1.22740e+04 3.44479e+01 5.57406e+01 -9.13455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43643e+04 -1.53436e+04 -1.25650e+05 3.12038e+04 -9.44462e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 -5.16914e+00 2.00870e-04 DD step 14849999 load imb.: force 20.3% Step Time Lambda 14850000 297000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98359e+03 1.22009e+04 2.67281e+01 3.97156e+01 -9.08787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53923e+04 -1.52662e+04 -1.26286e+05 3.11927e+04 -9.50936e+04 Temperature Pressure (bar) Constr. rmsd 2.98373e+02 9.15906e+01 1.94412e-04 DD step 14850499 load imb.: force 19.9% Step Time Lambda 14850500 297010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10295e+03 1.23904e+04 2.25757e+01 5.46249e+01 -9.10631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51827e+04 -1.54958e+04 -1.26171e+05 3.16741e+04 -9.44970e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 8.00405e+00 1.98681e-04 DD step 14850999 load imb.: force 20.4% Step Time Lambda 14851000 297020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86828e+03 1.22252e+04 9.33642e+00 9.29609e+01 -9.08242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43477e+04 -1.53016e+04 -1.25278e+05 3.11922e+04 -9.40855e+04 Temperature Pressure (bar) Constr. rmsd 2.98368e+02 1.31904e+01 2.00434e-04 DD step 14851499 load imb.: force 19.0% Step Time Lambda 14851500 297030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05967e+03 1.22855e+04 2.01405e+01 5.11777e+01 -9.10233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48628e+04 -1.53823e+04 -1.25852e+05 3.12843e+04 -9.45676e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 -3.98745e+01 1.95382e-04 DD step 14851999 load imb.: force 20.2% Step Time Lambda 14852000 297040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25088e+03 1.24495e+04 2.67768e+01 7.82346e+01 -9.12633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56285e+04 -1.53124e+04 -1.26399e+05 3.12807e+04 -9.51181e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 2.18906e+01 1.86022e-04 DD step 14852499 load imb.: force 19.4% Step Time Lambda 14852500 297050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08491e+03 1.23070e+04 4.42607e+01 6.24249e+01 -9.06076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52256e+04 -1.53202e+04 -1.25655e+05 3.08328e+04 -9.48219e+04 Temperature Pressure (bar) Constr. rmsd 2.94931e+02 4.07765e+01 1.82922e-04 DD step 14852999 load imb.: force 24.1% Step Time Lambda 14853000 297060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15458e+03 1.22595e+04 3.07875e+01 7.06479e+01 -9.03516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54769e+04 -1.53213e+04 -1.25634e+05 3.15375e+04 -9.40968e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 1.48398e+02 1.90422e-04 DD step 14853499 load imb.: force 20.8% Step Time Lambda 14853500 297070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88557e+03 1.22692e+04 3.78963e+01 4.92987e+01 -9.08692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44986e+04 -1.51468e+04 -1.25273e+05 3.14329e+04 -9.38398e+04 Temperature Pressure (bar) Constr. rmsd 3.00671e+02 -4.40170e+01 2.05062e-04 DD step 14853999 load imb.: force 23.5% Step Time Lambda 14854000 297080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11734e+03 1.23038e+04 2.39775e+01 6.33629e+01 -9.07691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48201e+04 -1.50957e+04 -1.25176e+05 3.08649e+04 -9.43115e+04 Temperature Pressure (bar) Constr. rmsd 2.95238e+02 -7.62263e+00 1.94074e-04 DD step 14854499 load imb.: force 19.1% Step Time Lambda 14854500 297090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94297e+03 1.22515e+04 3.76970e+01 7.25454e+01 -9.05388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50878e+04 -1.53777e+04 -1.25700e+05 3.15054e+04 -9.41942e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 -3.29185e+01 1.95231e-04 DD step 14854999 load imb.: force 18.2% Step Time Lambda 14855000 297100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02646e+03 1.23002e+04 2.85072e+01 5.64917e+01 -9.09463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42850e+04 -1.52411e+04 -1.25061e+05 3.13250e+04 -9.37358e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 -1.12536e+02 1.99024e-04 DD step 14855499 load imb.: force 19.2% Step Time Lambda 14855500 297110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05335e+03 1.21031e+04 1.73269e+01 6.08133e+01 -9.06387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50247e+04 -1.52571e+04 -1.25686e+05 3.11589e+04 -9.45270e+04 Temperature Pressure (bar) Constr. rmsd 2.98050e+02 4.91265e+01 2.00048e-04 DD step 14855999 load imb.: force 19.3% Step Time Lambda 14856000 297120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22733e+03 1.23239e+04 2.46865e+01 5.78545e+01 -9.06240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48197e+04 -1.53104e+04 -1.25120e+05 3.13657e+04 -9.37546e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 7.27746e+01 1.96503e-04 DD step 14856499 load imb.: force 17.7% Step Time Lambda 14856500 297130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99366e+03 1.21194e+04 3.39712e+01 6.29057e+01 -9.10355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42544e+04 -1.51093e+04 -1.25189e+05 3.17870e+04 -9.34023e+04 Temperature Pressure (bar) Constr. rmsd 3.04058e+02 5.79474e+01 1.97695e-04 DD step 14856999 load imb.: force 20.6% Step Time Lambda 14857000 297140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15011e+03 1.22336e+04 3.27880e+01 7.78659e+01 -9.11366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42451e+04 -1.52768e+04 -1.25164e+05 3.08986e+04 -9.42655e+04 Temperature Pressure (bar) Constr. rmsd 2.95560e+02 6.35843e+00 2.08393e-04 DD step 14857499 load imb.: force 22.6% Step Time Lambda 14857500 297150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96912e+03 1.22451e+04 3.31902e+01 5.76506e+01 -9.04029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51277e+04 -1.53304e+04 -1.25556e+05 3.09589e+04 -9.45970e+04 Temperature Pressure (bar) Constr. rmsd 2.96137e+02 3.66318e+01 1.90577e-04 DD step 14857999 load imb.: force 18.7% Step Time Lambda 14858000 297160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21930e+03 1.22662e+04 3.53656e+01 6.11323e+01 -9.08673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43085e+04 -1.52829e+04 -1.24877e+05 3.16069e+04 -9.32698e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 8.62004e+01 1.97280e-04 DD step 14858499 load imb.: force 19.4% Step Time Lambda 14858500 297170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88112e+03 1.25097e+04 2.75441e+01 6.65677e+01 -9.08040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52125e+04 -1.52977e+04 -1.25829e+05 3.12394e+04 -9.45899e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 -7.25016e+01 1.96258e-04 DD step 14858999 load imb.: force 19.2% Step Time Lambda 14859000 297180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99006e+03 1.23045e+04 3.18216e+01 6.42401e+01 -9.10075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48800e+04 -1.51722e+04 -1.25669e+05 3.19819e+04 -9.36872e+04 Temperature Pressure (bar) Constr. rmsd 3.05922e+02 -1.01431e+02 2.05020e-04 DD step 14859499 load imb.: force 20.3% Step Time Lambda 14859500 297190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10384e+03 1.24103e+04 3.15247e+01 6.55376e+01 -9.14214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50522e+04 -1.52757e+04 -1.26138e+05 3.11803e+04 -9.49578e+04 Temperature Pressure (bar) Constr. rmsd 2.98254e+02 4.60694e+01 1.90367e-04 DD step 14859999 load imb.: force 21.2% Step Time Lambda 14860000 297200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19886e+03 1.23425e+04 4.46129e+01 8.44049e+01 -9.02337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51980e+04 -1.53025e+04 -1.25064e+05 3.13326e+04 -9.37313e+04 Temperature Pressure (bar) Constr. rmsd 2.99711e+02 1.09265e+02 1.98226e-04 DD step 14860499 load imb.: force 20.4% Step Time Lambda 14860500 297210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92707e+03 1.23088e+04 2.91131e+01 6.15504e+01 -9.12706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50098e+04 -1.52195e+04 -1.26173e+05 3.11783e+04 -9.49951e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 3.72136e+01 2.12589e-04 DD step 14860999 load imb.: force 21.7% Step Time Lambda 14861000 297220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01258e+03 1.21708e+04 4.22383e+01 5.76085e+01 -9.05881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45072e+04 -1.51436e+04 -1.24956e+05 3.08598e+04 -9.40958e+04 Temperature Pressure (bar) Constr. rmsd 2.95189e+02 -5.04184e+01 1.92284e-04 DD step 14861499 load imb.: force 24.1% Step Time Lambda 14861500 297230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10344e+03 1.21885e+04 3.73612e+01 8.87951e+01 -9.10219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43498e+04 -1.52230e+04 -1.25176e+05 3.15189e+04 -9.36576e+04 Temperature Pressure (bar) Constr. rmsd 3.01494e+02 8.11878e+01 1.94106e-04 DD step 14861999 load imb.: force 24.0% Step Time Lambda 14862000 297240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98622e+03 1.24124e+04 2.80196e+01 7.07357e+01 -9.12829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42406e+04 -1.52581e+04 -1.25284e+05 3.18055e+04 -9.34786e+04 Temperature Pressure (bar) Constr. rmsd 3.04236e+02 -2.09217e+01 1.99951e-04 DD step 14862499 load imb.: force 18.7% Step Time Lambda 14862500 297250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24728e+03 1.23673e+04 4.38473e+01 7.49316e+01 -9.17744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47943e+04 -1.53992e+04 -1.26235e+05 3.12934e+04 -9.49412e+04 Temperature Pressure (bar) Constr. rmsd 2.99336e+02 -7.16527e+01 1.90285e-04 DD step 14862999 load imb.: force 19.2% Step Time Lambda 14863000 297260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92705e+03 1.22634e+04 3.40727e+01 7.36306e+01 -9.06564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49060e+04 -1.53306e+04 -1.25595e+05 3.13662e+04 -9.42285e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 6.34180e+01 1.87520e-04 DD step 14863499 load imb.: force 19.7% Step Time Lambda 14863500 297270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96270e+03 1.20927e+04 3.12847e+01 4.37388e+01 -9.10140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49538e+04 -1.51694e+04 -1.26007e+05 3.14029e+04 -9.46039e+04 Temperature Pressure (bar) Constr. rmsd 3.00384e+02 5.11232e+01 1.91771e-04 DD step 14863999 load imb.: force 19.9% Step Time Lambda 14864000 297280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96262e+03 1.23036e+04 4.45625e+01 8.87278e+01 -9.17282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52511e+04 -1.53884e+04 -1.26968e+05 3.17439e+04 -9.52242e+04 Temperature Pressure (bar) Constr. rmsd 3.03645e+02 4.39034e+01 2.00372e-04 DD step 14864499 load imb.: force 20.6% Step Time Lambda 14864500 297290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11801e+03 1.20940e+04 3.59291e+01 6.96047e+01 -9.09922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52292e+04 -1.52119e+04 -1.26116e+05 3.15633e+04 -9.45525e+04 Temperature Pressure (bar) Constr. rmsd 3.01918e+02 7.73212e+01 1.97910e-04 DD step 14864999 load imb.: force 24.1% Step Time Lambda 14865000 297300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03507e+03 1.20723e+04 2.89296e+01 6.50723e+01 -9.16963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45419e+04 -1.51456e+04 -1.26182e+05 3.09045e+04 -9.52780e+04 Temperature Pressure (bar) Constr. rmsd 2.95617e+02 3.87014e+01 1.97686e-04 DD step 14865499 load imb.: force 18.0% Step Time Lambda 14865500 297310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10333e+03 1.21728e+04 2.93734e+01 6.74414e+01 -9.10408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43336e+04 -1.50435e+04 -1.25045e+05 3.16044e+04 -9.34406e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 -3.60216e+01 1.91617e-04 DD step 14865999 load imb.: force 19.3% Step Time Lambda 14866000 297320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01609e+03 1.22146e+04 5.32097e+01 5.86449e+01 -9.13028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46063e+04 -1.51340e+04 -1.25701e+05 3.13775e+04 -9.43231e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 -8.09850e+00 1.89548e-04 DD step 14866499 load imb.: force 22.5% Step Time Lambda 14866500 297330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05394e+03 1.21464e+04 4.90998e+01 7.09037e+01 -9.11092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43227e+04 -1.52407e+04 -1.25352e+05 3.10839e+04 -9.42684e+04 Temperature Pressure (bar) Constr. rmsd 2.97332e+02 3.64353e-01 1.98770e-04 DD step 14866999 load imb.: force 21.2% Step Time Lambda 14867000 297340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26895e+03 1.23190e+04 1.91040e+01 3.98355e+01 -9.12566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46617e+04 -1.53971e+04 -1.25668e+05 3.14142e+04 -9.42542e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 -1.46331e+01 2.03779e-04 DD step 14867499 load imb.: force 19.8% Step Time Lambda 14867500 297350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18273e+03 1.24657e+04 1.43473e+01 5.31265e+01 -9.12097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49082e+04 -1.53895e+04 -1.25791e+05 3.13329e+04 -9.44586e+04 Temperature Pressure (bar) Constr. rmsd 2.99715e+02 5.60885e+01 1.93842e-04 DD step 14867999 load imb.: force 19.1% Step Time Lambda 14868000 297360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16943e+03 1.23753e+04 6.50785e+01 6.17536e+01 -9.08992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50262e+04 -1.53591e+04 -1.25613e+05 3.18777e+04 -9.37353e+04 Temperature Pressure (bar) Constr. rmsd 3.04926e+02 -8.19706e+01 1.97684e-04 DD step 14868499 load imb.: force 18.9% Step Time Lambda 14868500 297370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00648e+03 1.22703e+04 3.51600e+01 7.17619e+01 -9.07975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44833e+04 -1.52308e+04 -1.25128e+05 3.18877e+04 -9.32402e+04 Temperature Pressure (bar) Constr. rmsd 3.05021e+02 -5.94942e+01 1.93026e-04 DD step 14868999 load imb.: force 17.4% Step Time Lambda 14869000 297380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19790e+03 1.22656e+04 2.90174e+01 6.86066e+01 -9.13025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45550e+04 -1.53197e+04 -1.25616e+05 3.15373e+04 -9.40787e+04 Temperature Pressure (bar) Constr. rmsd 3.01669e+02 -3.00910e+01 1.97258e-04 DD step 14869499 load imb.: force 28.4% Step Time Lambda 14869500 297390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05118e+03 1.24797e+04 3.18422e+01 6.25244e+01 -9.06308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47429e+04 -1.52715e+04 -1.25020e+05 3.07284e+04 -9.42915e+04 Temperature Pressure (bar) Constr. rmsd 2.93932e+02 -4.17578e+01 1.87593e-04 DD step 14869999 load imb.: force 20.7% Step Time Lambda 14870000 297400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16488e+03 1.24841e+04 2.43777e+01 5.69984e+01 -9.09365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52586e+04 -1.53452e+04 -1.25810e+05 3.15089e+04 -9.43011e+04 Temperature Pressure (bar) Constr. rmsd 3.01398e+02 5.96135e+01 1.92061e-04 DD step 14870499 load imb.: force 23.9% Step Time Lambda 14870500 297410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12024e+03 1.20552e+04 2.56914e+01 4.19943e+01 -9.07415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45938e+04 -1.51423e+04 -1.25234e+05 3.15056e+04 -9.37289e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 6.88429e+01 1.95224e-04 DD step 14870999 load imb.: force 17.0% Step Time Lambda 14871000 297420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06473e+03 1.24369e+04 2.92173e+01 5.21675e+01 -9.06389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55119e+04 -1.54435e+04 -1.26011e+05 3.08589e+04 -9.51524e+04 Temperature Pressure (bar) Constr. rmsd 2.95180e+02 6.39934e+01 2.05576e-04 DD step 14871499 load imb.: force 26.6% Step Time Lambda 14871500 297430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04773e+03 1.24189e+04 1.94783e+01 5.11305e+01 -9.08563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57890e+04 -1.54586e+04 -1.26567e+05 3.14273e+04 -9.51394e+04 Temperature Pressure (bar) Constr. rmsd 3.00617e+02 3.78788e+01 2.00698e-04 DD step 14871999 load imb.: force 18.8% Step Time Lambda 14872000 297440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96171e+03 1.21586e+04 2.79276e+01 5.53517e+01 -9.09788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46683e+04 -1.51259e+04 -1.25569e+05 3.11502e+04 -9.44191e+04 Temperature Pressure (bar) Constr. rmsd 2.97967e+02 3.18521e+00 1.88678e-04 DD step 14872499 load imb.: force 20.7% Step Time Lambda 14872500 297450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08040e+03 1.23673e+04 3.00404e+01 7.12077e+01 -9.07575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48778e+04 -1.52938e+04 -1.25380e+05 3.10865e+04 -9.42937e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 7.61902e+01 1.88522e-04 Writing checkpoint, step 14872870 at Thu Nov 27 23:47:35 2014 DD step 14872999 load imb.: force 18.8% Step Time Lambda 14873000 297460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22437e+03 1.22781e+04 4.44787e+01 6.72571e+01 -9.05152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53017e+04 -1.54574e+04 -1.25660e+05 3.09311e+04 -9.47291e+04 Temperature Pressure (bar) Constr. rmsd 2.95871e+02 -3.21455e+00 1.98342e-04 DD step 14873499 load imb.: force 17.3% Step Time Lambda 14873500 297470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23813e+03 1.22030e+04 3.52630e+01 7.59355e+01 -9.14108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48759e+04 -1.52209e+04 -1.25955e+05 3.16926e+04 -9.42627e+04 Temperature Pressure (bar) Constr. rmsd 3.03155e+02 -3.53756e+00 1.89516e-04 DD step 14873999 load imb.: force 21.4% Step Time Lambda 14874000 297480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13074e+03 1.21367e+04 3.18496e+01 5.40238e+01 -9.14556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43768e+04 -1.52581e+04 -1.25737e+05 3.12337e+04 -9.45035e+04 Temperature Pressure (bar) Constr. rmsd 2.98766e+02 -4.01663e+01 2.03763e-04 DD step 14874499 load imb.: force 20.5% Step Time Lambda 14874500 297490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98644e+03 1.22421e+04 4.86504e+01 6.92266e+01 -9.11917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46375e+04 -1.51937e+04 -1.25677e+05 3.13580e+04 -9.43185e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 5.45456e+01 1.97477e-04 DD step 14874999 load imb.: force 19.5% Step Time Lambda 14875000 297500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93304e+03 1.22556e+04 3.69674e+01 6.13838e+01 -9.09185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54404e+04 -1.53157e+04 -1.26388e+05 3.13906e+04 -9.49971e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 -5.59914e+01 1.91858e-04 DD step 14875499 load imb.: force 20.5% Step Time Lambda 14875500 297510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13499e+03 1.21192e+04 2.75007e+01 6.09587e+01 -9.16769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46765e+04 -1.54429e+04 -1.26454e+05 3.06166e+04 -9.58370e+04 Temperature Pressure (bar) Constr. rmsd 2.92863e+02 -2.26085e+01 2.00463e-04 DD step 14875999 load imb.: force 22.1% Step Time Lambda 14876000 297520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14722e+03 1.23061e+04 3.12403e+01 3.77247e+01 -9.15255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47639e+04 -1.53483e+04 -1.26115e+05 3.11562e+04 -9.49593e+04 Temperature Pressure (bar) Constr. rmsd 2.98024e+02 1.22576e+00 1.99330e-04 DD step 14876499 load imb.: force 18.6% Step Time Lambda 14876500 297530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11731e+03 1.23151e+04 1.96724e+01 8.21335e+01 -9.15613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48727e+04 -1.53562e+04 -1.26256e+05 3.14088e+04 -9.48471e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 1.96384e+01 1.93665e-04 DD step 14876999 load imb.: force 20.6% Step Time Lambda 14877000 297540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04725e+03 1.22651e+04 2.35993e+01 7.94832e+01 -9.13445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48426e+04 -1.52247e+04 -1.25996e+05 3.12759e+04 -9.47203e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 -3.37357e+01 2.01110e-04 DD step 14877499 load imb.: force 17.5% Step Time Lambda 14877500 297550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19105e+03 1.25369e+04 3.46061e+01 5.73054e+01 -9.09604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55608e+04 -1.55074e+04 -1.26209e+05 3.12631e+04 -9.49458e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 8.60652e+01 2.04945e-04 DD step 14877999 load imb.: force 21.4% Step Time Lambda 14878000 297560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97933e+03 1.21274e+04 4.49491e+01 7.67710e+01 -9.12706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49219e+04 -1.52241e+04 -1.26188e+05 3.10466e+04 -9.51414e+04 Temperature Pressure (bar) Constr. rmsd 2.96976e+02 -4.62142e+01 1.84428e-04 DD step 14878499 load imb.: force 19.6% Step Time Lambda 14878500 297570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01002e+03 1.21876e+04 3.30295e+01 5.56865e+01 -9.03617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45809e+04 -1.52944e+04 -1.24951e+05 3.13875e+04 -9.35631e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 8.21665e+01 2.03390e-04 DD step 14878999 load imb.: force 18.9% Step Time Lambda 14879000 297580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07974e+03 1.24299e+04 3.75218e+01 5.59510e+01 -9.17518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52453e+04 -1.54795e+04 -1.26874e+05 3.10936e+04 -9.57799e+04 Temperature Pressure (bar) Constr. rmsd 2.97426e+02 1.87704e+01 1.93627e-04 DD step 14879499 load imb.: force 18.1% Step Time Lambda 14879500 297590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12868e+03 1.21773e+04 3.15861e+01 4.68944e+01 -9.11238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48148e+04 -1.52719e+04 -1.25826e+05 3.11016e+04 -9.47243e+04 Temperature Pressure (bar) Constr. rmsd 2.97502e+02 1.02493e+02 2.05025e-04 DD step 14879999 load imb.: force 19.8% Step Time Lambda 14880000 297600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24381e+03 1.22809e+04 3.02685e+01 3.43950e+01 -9.11506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49541e+04 -1.53227e+04 -1.25838e+05 3.13187e+04 -9.45193e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 -3.37005e+01 2.07051e-04 DD step 14880499 load imb.: force 17.8% Step Time Lambda 14880500 297610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08254e+03 1.22474e+04 3.39884e+01 4.99748e+01 -9.17929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44667e+04 -1.53617e+04 -1.26207e+05 3.14527e+04 -9.47546e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 -8.36599e+01 1.90434e-04 DD step 14880999 load imb.: force 17.7% Step Time Lambda 14881000 297620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87434e+03 1.20016e+04 3.52039e+01 7.36104e+01 -9.10244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43828e+04 -1.50645e+04 -1.25487e+05 3.12937e+04 -9.41932e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 5.40373e+01 1.96709e-04 DD step 14881499 load imb.: force 22.8% Step Time Lambda 14881500 297630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22812e+03 1.23044e+04 2.43831e+01 7.10722e+01 -9.14319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46809e+04 -1.53091e+04 -1.25794e+05 3.07830e+04 -9.50109e+04 Temperature Pressure (bar) Constr. rmsd 2.94454e+02 1.80674e+01 1.86657e-04 DD step 14881999 load imb.: force 18.3% Step Time Lambda 14882000 297640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07239e+03 1.23964e+04 2.14092e+01 5.74899e+01 -9.12004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53274e+04 -1.53803e+04 -1.26361e+05 3.10367e+04 -9.53238e+04 Temperature Pressure (bar) Constr. rmsd 2.96881e+02 -1.62981e+01 2.04824e-04 DD step 14882499 load imb.: force 20.6% Step Time Lambda 14882500 297650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18939e+03 1.22597e+04 2.66217e+01 5.30013e+01 -9.18089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44737e+04 -1.52758e+04 -1.26030e+05 3.14132e+04 -9.46164e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 -1.39079e+00 1.86463e-04 DD step 14882999 load imb.: force 19.9% Step Time Lambda 14883000 297660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88218e+03 1.22710e+04 1.98154e+01 7.13124e+01 -9.07356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46128e+04 -1.53090e+04 -1.25413e+05 3.15912e+04 -9.38219e+04 Temperature Pressure (bar) Constr. rmsd 3.02185e+02 3.40348e+00 1.98135e-04 DD step 14883499 load imb.: force 18.6% Step Time Lambda 14883500 297670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09611e+03 1.22713e+04 3.44847e+01 5.40998e+01 -9.10457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48213e+04 -1.53321e+04 -1.25743e+05 3.12598e+04 -9.44834e+04 Temperature Pressure (bar) Constr. rmsd 2.99015e+02 -5.61454e+01 2.02038e-04 DD step 14883999 load imb.: force 17.8% Step Time Lambda 14884000 297680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12396e+03 1.23157e+04 1.74514e+01 6.25427e+01 -9.08457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43606e+04 -1.53826e+04 -1.25069e+05 3.13934e+04 -9.36759e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 -2.07594e+01 1.92378e-04 DD step 14884499 load imb.: force 19.5% Step Time Lambda 14884500 297690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97837e+03 1.23494e+04 4.37164e+01 5.56062e+01 -9.11747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53064e+04 -1.52726e+04 -1.26327e+05 3.12728e+04 -9.50537e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 5.08267e+01 2.00587e-04 DD step 14884999 load imb.: force 19.0% Step Time Lambda 14885000 297700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90085e+03 1.22902e+04 4.75085e+01 6.02906e+01 -9.08117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47149e+04 -1.51604e+04 -1.25388e+05 3.09494e+04 -9.44388e+04 Temperature Pressure (bar) Constr. rmsd 2.96046e+02 -9.99665e+01 1.90271e-04 DD step 14885499 load imb.: force 16.9% Step Time Lambda 14885500 297710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23063e+03 1.22562e+04 3.80268e+01 4.38734e+01 -9.12416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47240e+04 -1.53210e+04 -1.25718e+05 3.14195e+04 -9.42985e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 -6.54366e+01 1.92155e-04 DD step 14885999 load imb.: force 18.4% Step Time Lambda 14886000 297720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30402e+03 1.21733e+04 1.73680e+01 8.02101e+01 -9.13183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48287e+04 -1.53905e+04 -1.25963e+05 3.13012e+04 -9.46614e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 -1.43340e+01 2.02179e-04 DD step 14886499 load imb.: force 17.6% Step Time Lambda 14886500 297730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04093e+03 1.24295e+04 3.92526e+01 6.97075e+01 -9.12776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49494e+04 -1.53484e+04 -1.25996e+05 3.11151e+04 -9.48810e+04 Temperature Pressure (bar) Constr. rmsd 2.97631e+02 3.68461e+01 1.98459e-04 DD step 14886999 load imb.: force 22.9% Step Time Lambda 14887000 297740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03571e+03 1.23096e+04 2.91792e+01 6.99615e+01 -9.10137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46591e+04 -1.53364e+04 -1.25565e+05 3.12172e+04 -9.43476e+04 Temperature Pressure (bar) Constr. rmsd 2.98608e+02 1.69095e+01 1.96055e-04 DD step 14887499 load imb.: force 19.2% Step Time Lambda 14887500 297750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18256e+03 1.20951e+04 2.95859e+01 6.02348e+01 -9.16220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42313e+04 -1.51916e+04 -1.25677e+05 3.10534e+04 -9.46240e+04 Temperature Pressure (bar) Constr. rmsd 2.97041e+02 -1.40904e+02 1.90357e-04 DD step 14887999 load imb.: force 18.1% Step Time Lambda 14888000 297760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24825e+03 1.23151e+04 4.26714e+01 5.17811e+01 -9.09272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48723e+04 -1.53297e+04 -1.25471e+05 3.15392e+04 -9.39322e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 -3.15233e+01 2.05345e-04 DD step 14888499 load imb.: force 21.2% Step Time Lambda 14888500 297770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25338e+03 1.19894e+04 3.61420e+01 6.09586e+01 -9.13670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46386e+04 -1.52623e+04 -1.25928e+05 3.13415e+04 -9.45865e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 -2.48955e+01 1.90962e-04 DD step 14888999 load imb.: force 18.5% Step Time Lambda 14889000 297780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17031e+03 1.21011e+04 2.67464e+01 5.99634e+01 -9.10447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.52607e+04 -1.25760e+05 3.09057e+04 -9.48548e+04 Temperature Pressure (bar) Constr. rmsd 2.95628e+02 4.37367e+01 1.94663e-04 DD step 14889499 load imb.: force 18.7% Step Time Lambda 14889500 297790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11361e+03 1.23560e+04 2.25532e+01 5.58342e+01 -9.10250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50511e+04 -1.53952e+04 -1.25923e+05 3.08965e+04 -9.50269e+04 Temperature Pressure (bar) Constr. rmsd 2.95540e+02 -1.57720e+01 1.96667e-04 DD step 14889999 load imb.: force 19.1% Step Time Lambda 14890000 297800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07608e+03 1.21808e+04 4.85381e+01 5.20202e+01 -9.08861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44847e+04 -1.50734e+04 -1.25087e+05 3.15978e+04 -9.34891e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 -5.78278e+01 2.01248e-04 DD step 14890499 load imb.: force 16.9% Step Time Lambda 14890500 297810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98251e+03 1.22686e+04 3.72664e+01 5.92016e+01 -9.02814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47042e+04 -1.52729e+04 -1.24911e+05 3.14293e+04 -9.34816e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 -2.68842e+01 1.95297e-04 DD step 14890999 load imb.: force 21.1% Step Time Lambda 14891000 297820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07053e+03 1.21539e+04 2.44750e+01 5.75752e+01 -9.14570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47673e+04 -1.53089e+04 -1.26227e+05 3.14405e+04 -9.47863e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -9.78335e+00 2.03237e-04 DD step 14891499 load imb.: force 17.8% Step Time Lambda 14891500 297830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00047e+03 1.20635e+04 3.86279e+01 8.09387e+01 -9.12003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41408e+04 -1.51859e+04 -1.25343e+05 3.12257e+04 -9.41177e+04 Temperature Pressure (bar) Constr. rmsd 2.98689e+02 -8.86450e+01 1.88676e-04 DD step 14891999 load imb.: force 19.7% Step Time Lambda 14892000 297840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99098e+03 1.21064e+04 4.12651e+01 8.32068e+01 -9.14678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48646e+04 -1.51183e+04 -1.26229e+05 3.15962e+04 -9.46325e+04 Temperature Pressure (bar) Constr. rmsd 3.02233e+02 1.50691e+01 1.96703e-04 DD step 14892499 load imb.: force 18.1% Step Time Lambda 14892500 297850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18851e+03 1.22393e+04 2.41566e+01 5.81616e+01 -9.12317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49195e+04 -1.52394e+04 -1.25880e+05 3.11635e+04 -9.47170e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 7.14851e+00 1.98920e-04 DD step 14892999 load imb.: force 18.3% Step Time Lambda 14893000 297860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08684e+03 1.20076e+04 2.39984e+01 7.11601e+01 -9.12810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42974e+04 -1.53142e+04 -1.25703e+05 3.14958e+04 -9.42071e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 -1.62402e+01 1.98727e-04 DD step 14893499 load imb.: force 21.2% Step Time Lambda 14893500 297870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06200e+03 1.21252e+04 1.97314e+01 4.45020e+01 -9.13058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39579e+04 -1.51225e+04 -1.25135e+05 3.12917e+04 -9.38431e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 -5.03572e+01 2.01382e-04 DD step 14893999 load imb.: force 18.4% Step Time Lambda 14894000 297880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12410e+03 1.20643e+04 1.64520e+01 6.08646e+01 -9.12985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46874e+04 -1.53170e+04 -1.26037e+05 3.12413e+04 -9.47959e+04 Temperature Pressure (bar) Constr. rmsd 2.98838e+02 7.44605e+00 1.89793e-04 DD step 14894499 load imb.: force 20.1% Step Time Lambda 14894500 297890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29123e+03 1.21618e+04 2.86489e+01 6.82958e+01 -9.11104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47589e+04 -1.52497e+04 -1.25569e+05 3.18067e+04 -9.37624e+04 Temperature Pressure (bar) Constr. rmsd 3.04246e+02 4.30832e+01 2.02589e-04 DD step 14894999 load imb.: force 18.5% Step Time Lambda 14895000 297900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93301e+03 1.24141e+04 2.13589e+01 5.87467e+01 -9.12182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49789e+04 -1.54162e+04 -1.26186e+05 3.15738e+04 -9.46124e+04 Temperature Pressure (bar) Constr. rmsd 3.02018e+02 -6.61692e+01 2.05031e-04 DD step 14895499 load imb.: force 18.1% Step Time Lambda 14895500 297910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98048e+03 1.22811e+04 1.84970e+01 6.14787e+01 -9.16738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43858e+04 -1.52506e+04 -1.25969e+05 3.19641e+04 -9.40046e+04 Temperature Pressure (bar) Constr. rmsd 3.05752e+02 -1.04176e+01 2.17194e-04 DD step 14895999 load imb.: force 19.7% Step Time Lambda 14896000 297920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04214e+03 1.20406e+04 2.86329e+01 5.74415e+01 -9.16112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40928e+04 -1.50809e+04 -1.25616e+05 3.16115e+04 -9.40047e+04 Temperature Pressure (bar) Constr. rmsd 3.02379e+02 -3.58862e+01 2.03083e-04 DD step 14896499 load imb.: force 18.5% Step Time Lambda 14896500 297930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03293e+03 1.20985e+04 1.95206e+01 5.93095e+01 -9.09037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46925e+04 -1.51340e+04 -1.25520e+05 3.14306e+04 -9.40894e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 6.51548e+01 1.90035e-04 DD step 14896999 load imb.: force 17.6% Step Time Lambda 14897000 297940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11016e+03 1.21453e+04 3.14332e+01 6.26268e+01 -9.06273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48496e+04 -1.53133e+04 -1.25441e+05 3.11710e+04 -9.42697e+04 Temperature Pressure (bar) Constr. rmsd 2.98166e+02 4.83260e+01 1.93816e-04 DD step 14897499 load imb.: force 18.4% Step Time Lambda 14897500 297950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97236e+03 1.21835e+04 3.36278e+01 1.02714e+02 -9.12651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52778e+04 -1.51509e+04 -1.26402e+05 3.17034e+04 -9.46984e+04 Temperature Pressure (bar) Constr. rmsd 3.03258e+02 -1.47097e+01 2.01235e-04 DD step 14897999 load imb.: force 18.0% Step Time Lambda 14898000 297960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08384e+03 1.21479e+04 2.57891e+01 5.60186e+01 -9.17491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47031e+04 -1.52482e+04 -1.26387e+05 3.14357e+04 -9.49512e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 7.02384e+01 1.92370e-04 DD step 14898499 load imb.: force 19.2% Step Time Lambda 14898500 297970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22101e+03 1.21149e+04 2.66507e+01 5.43921e+01 -9.07996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43999e+04 -1.52727e+04 -1.25055e+05 3.12457e+04 -9.38096e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 -7.90618e+01 1.98177e-04 DD step 14898999 load imb.: force 17.6% Step Time Lambda 14899000 297980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18121e+03 1.21672e+04 2.54579e+01 3.61181e+01 -9.11735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46133e+04 -1.53033e+04 -1.25680e+05 3.14542e+04 -9.42259e+04 Temperature Pressure (bar) Constr. rmsd 3.00875e+02 -1.68632e+01 2.05882e-04 DD step 14899499 load imb.: force 17.8% Step Time Lambda 14899500 297990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01909e+03 1.21952e+04 1.60376e+01 6.07420e+01 -9.13184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46971e+04 -1.52892e+04 -1.26014e+05 3.14604e+04 -9.45533e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 1.37628e+02 1.86809e-04 DD step 14899999 load imb.: force 18.9% Step Time Lambda 14900000 298000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00288e+03 1.21321e+04 2.77824e+01 5.58374e+01 -9.12911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48203e+04 -1.52559e+04 -1.26149e+05 3.07267e+04 -9.54219e+04 Temperature Pressure (bar) Constr. rmsd 2.93916e+02 4.50886e+01 2.00045e-04 DD step 14900499 load imb.: force 19.4% Step Time Lambda 14900500 298010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07052e+03 1.22385e+04 2.22887e+01 5.21686e+01 -9.14584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41869e+04 -1.52562e+04 -1.25518e+05 3.09508e+04 -9.45673e+04 Temperature Pressure (bar) Constr. rmsd 2.96059e+02 -2.67173e+01 1.91665e-04 DD step 14900999 load imb.: force 18.9% Step Time Lambda 14901000 298020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94069e+03 1.23343e+04 2.73051e+01 6.37920e+01 -9.11038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55508e+04 -1.53338e+04 -1.26622e+05 3.07493e+04 -9.58730e+04 Temperature Pressure (bar) Constr. rmsd 2.94132e+02 -5.12100e+00 1.92129e-04 DD step 14901499 load imb.: force 21.0% Step Time Lambda 14901500 298030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21178e+03 1.26166e+04 3.23441e+01 5.95753e+01 -9.11262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53191e+04 -1.55021e+04 -1.26027e+05 3.17270e+04 -9.43000e+04 Temperature Pressure (bar) Constr. rmsd 3.03484e+02 -5.86162e+01 2.11075e-04 DD step 14901999 load imb.: force 18.8% Step Time Lambda 14902000 298040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27114e+03 1.22197e+04 2.82324e+01 6.96221e+01 -9.13243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43672e+04 -1.53103e+04 -1.25413e+05 3.11434e+04 -9.42696e+04 Temperature Pressure (bar) Constr. rmsd 2.97902e+02 1.17709e-02 1.91570e-04 DD step 14902499 load imb.: force 17.6% Step Time Lambda 14902500 298050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20214e+03 1.25253e+04 2.00633e+01 5.77200e+01 -9.16010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51845e+04 -1.53085e+04 -1.26289e+05 3.17059e+04 -9.45828e+04 Temperature Pressure (bar) Constr. rmsd 3.03283e+02 -2.25129e+01 1.94767e-04 DD step 14902999 load imb.: force 21.7% Step Time Lambda 14903000 298060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11793e+03 1.23689e+04 1.95057e+01 6.49710e+01 -9.06193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48674e+04 -1.53717e+04 -1.25287e+05 3.12179e+04 -9.40692e+04 Temperature Pressure (bar) Constr. rmsd 2.98614e+02 3.52232e+01 2.04113e-04 DD step 14903499 load imb.: force 17.7% Step Time Lambda 14903500 298070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26055e+03 1.21775e+04 2.44386e+01 6.71271e+01 -9.19145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43727e+04 -1.52702e+04 -1.26028e+05 3.14219e+04 -9.46059e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 -4.20864e+01 1.99042e-04 DD step 14903999 load imb.: force 18.0% Step Time Lambda 14904000 298080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06772e+03 1.22952e+04 2.08672e+01 6.92250e+01 -9.13957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53237e+04 -1.54625e+04 -1.26729e+05 3.11536e+04 -9.55753e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 1.10500e+01 1.96661e-04 DD step 14904499 load imb.: force 21.4% Step Time Lambda 14904500 298090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88660e+03 1.21916e+04 1.56765e+01 6.68813e+01 -9.09829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52395e+04 -1.52144e+04 -1.26276e+05 3.09397e+04 -9.53363e+04 Temperature Pressure (bar) Constr. rmsd 2.95953e+02 1.35319e+01 1.91734e-04 DD step 14904999 load imb.: force 19.2% Step Time Lambda 14905000 298100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99546e+03 1.21371e+04 2.48830e+01 4.29639e+01 -9.14872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47482e+04 -1.52629e+04 -1.26298e+05 3.14680e+04 -9.48298e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 3.96664e+01 1.96894e-04 DD step 14905499 load imb.: force 18.4% Step Time Lambda 14905500 298110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33750e+03 1.20619e+04 2.49316e+01 6.76608e+01 -9.07449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51771e+04 -1.52505e+04 -1.25681e+05 3.11999e+04 -9.44807e+04 Temperature Pressure (bar) Constr. rmsd 2.98442e+02 3.89893e+01 1.81852e-04 DD step 14905999 load imb.: force 18.8% Step Time Lambda 14906000 298120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99493e+03 1.21628e+04 2.54451e+01 8.98227e+01 -9.14622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47180e+04 -1.53010e+04 -1.26208e+05 3.17604e+04 -9.44479e+04 Temperature Pressure (bar) Constr. rmsd 3.03803e+02 5.41918e-01 1.99560e-04 DD step 14906499 load imb.: force 20.9% Step Time Lambda 14906500 298130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94634e+03 1.22635e+04 2.49323e+01 4.27069e+01 -9.08681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49708e+04 -1.52936e+04 -1.25855e+05 3.12564e+04 -9.45988e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 3.96657e+01 1.96025e-04 DD step 14906999 load imb.: force 22.6% Step Time Lambda 14907000 298140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04480e+03 1.24081e+04 1.74445e+01 7.29772e+01 -9.14668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49528e+04 -1.53477e+04 -1.26224e+05 3.14767e+04 -9.47473e+04 Temperature Pressure (bar) Constr. rmsd 3.01090e+02 -8.15798e+01 1.91922e-04 DD step 14907499 load imb.: force 22.5% Step Time Lambda 14907500 298150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19500e+03 1.22873e+04 3.00369e+01 4.66197e+01 -9.06003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48379e+04 -1.53693e+04 -1.25249e+05 3.15154e+04 -9.37331e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 4.27467e+01 1.93255e-04 DD step 14907999 load imb.: force 20.1% Step Time Lambda 14908000 298160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01327e+03 1.20127e+04 2.87724e+01 4.88434e+01 -9.06982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40109e+04 -1.52109e+04 -1.24816e+05 3.14118e+04 -9.34046e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 -8.64866e+01 1.91989e-04 DD step 14908499 load imb.: force 18.7% Step Time Lambda 14908500 298170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05155e+03 1.23351e+04 1.22539e+01 8.28633e+01 -9.08770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46859e+04 -1.51440e+04 -1.25225e+05 3.16575e+04 -9.35676e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 -5.53884e+01 2.08312e-04 DD step 14908999 load imb.: force 22.1% Step Time Lambda 14909000 298180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17127e+03 1.21722e+04 2.47393e+01 5.16230e+01 -9.15204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50437e+04 -1.53124e+04 -1.26457e+05 3.15376e+04 -9.49191e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 -3.43978e+01 1.96173e-04 DD step 14909499 load imb.: force 18.7% Step Time Lambda 14909500 298190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90881e+03 1.23142e+04 2.25394e+01 5.77423e+01 -9.12984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43582e+04 -1.51218e+04 -1.25475e+05 3.07380e+04 -9.47372e+04 Temperature Pressure (bar) Constr. rmsd 2.94023e+02 5.97444e+01 1.95709e-04 DD step 14909999 load imb.: force 20.0% Step Time Lambda 14910000 298200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02348e+03 1.20979e+04 2.76270e+01 8.21555e+01 -9.08954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42287e+04 -1.52270e+04 -1.25120e+05 3.16354e+04 -9.34845e+04 Temperature Pressure (bar) Constr. rmsd 3.02608e+02 -4.50464e+01 1.92774e-04 DD step 14910499 load imb.: force 20.3% Step Time Lambda 14910500 298210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97789e+03 1.22586e+04 3.28237e+01 6.56490e+01 -9.12368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50066e+04 -1.51341e+04 -1.26043e+05 3.12073e+04 -9.48352e+04 Temperature Pressure (bar) Constr. rmsd 2.98513e+02 -2.80917e+01 1.97380e-04 DD step 14910999 load imb.: force 17.2% Step Time Lambda 14911000 298220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11337e+03 1.24208e+04 2.50741e+01 5.68659e+01 -9.14467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56544e+04 -1.51913e+04 -1.26676e+05 3.12397e+04 -9.54365e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 1.13395e+02 2.06780e-04 DD step 14911499 load imb.: force 18.1% Step Time Lambda 14911500 298230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03374e+03 1.24109e+04 1.18689e+01 4.55959e+01 -9.15265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53688e+04 -1.54202e+04 -1.26813e+05 3.08430e+04 -9.59704e+04 Temperature Pressure (bar) Constr. rmsd 2.95028e+02 -1.13624e+02 1.80492e-04 DD step 14911999 load imb.: force 19.6% Step Time Lambda 14912000 298240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99848e+03 1.21562e+04 2.19726e+01 7.41992e+01 -9.09001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43992e+04 -1.51797e+04 -1.25228e+05 3.11746e+04 -9.40536e+04 Temperature Pressure (bar) Constr. rmsd 2.98200e+02 -2.10107e+01 1.99141e-04 DD step 14912499 load imb.: force 20.4% Step Time Lambda 14912500 298250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99984e+03 1.21566e+04 2.94129e+01 5.11311e+01 -9.12687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46373e+04 -1.51714e+04 -1.25840e+05 3.16393e+04 -9.42011e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 2.08712e+01 2.00159e-04 DD step 14912999 load imb.: force 19.3% Step Time Lambda 14913000 298260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86620e+03 1.22430e+04 2.22142e+01 6.40772e+01 -9.07262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47598e+04 -1.51576e+04 -1.25448e+05 3.11165e+04 -9.43316e+04 Temperature Pressure (bar) Constr. rmsd 2.97645e+02 -4.68245e+01 1.98328e-04 DD step 14913499 load imb.: force 17.9% Step Time Lambda 14913500 298270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94011e+03 1.22605e+04 2.57609e+01 7.03977e+01 -9.08005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50410e+04 -1.52598e+04 -1.25804e+05 3.13599e+04 -9.44445e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 -3.63519e+01 1.94484e-04 DD step 14913999 load imb.: force 19.9% Step Time Lambda 14914000 298280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97602e+03 1.21570e+04 3.47723e+01 4.53470e+01 -9.10489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49112e+04 -1.52032e+04 -1.25950e+05 3.15297e+04 -9.44205e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 -4.95792e+01 2.00937e-04 DD step 14914499 load imb.: force 18.8% Step Time Lambda 14914500 298290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02791e+03 1.19492e+04 3.49938e+01 6.74343e+01 -9.13283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40836e+04 -1.51139e+04 -1.25446e+05 3.10971e+04 -9.43492e+04 Temperature Pressure (bar) Constr. rmsd 2.97459e+02 -5.70059e+01 1.88629e-04 DD step 14914999 load imb.: force 20.2% Step Time Lambda 14915000 298300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10261e+03 1.22519e+04 2.80229e+01 6.85240e+01 -9.12531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54441e+04 -1.52834e+04 -1.26529e+05 3.14567e+04 -9.50728e+04 Temperature Pressure (bar) Constr. rmsd 3.00898e+02 5.91132e+00 1.95094e-04 DD step 14915499 load imb.: force 18.9% Step Time Lambda 14915500 298310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21539e+03 1.20918e+04 3.12391e+01 8.93386e+01 -9.13541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49776e+04 -1.53171e+04 -1.26221e+05 3.11886e+04 -9.50324e+04 Temperature Pressure (bar) Constr. rmsd 2.98334e+02 1.01286e+01 1.93471e-04 DD step 14915999 load imb.: force 18.8% Step Time Lambda 14916000 298320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94417e+03 1.20169e+04 3.39933e+01 5.78143e+01 -9.16190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45600e+04 -1.50122e+04 -1.26138e+05 3.21800e+04 -9.39584e+04 Temperature Pressure (bar) Constr. rmsd 3.07817e+02 -4.87148e+01 1.96584e-04 DD step 14916499 load imb.: force 21.2% Step Time Lambda 14916500 298330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11188e+03 1.22673e+04 2.41248e+01 7.76936e+01 -9.08701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45095e+04 -1.52425e+04 -1.25141e+05 3.14650e+04 -9.36760e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 -7.05555e+01 1.95074e-04 DD step 14916999 load imb.: force 19.2% Step Time Lambda 14917000 298340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95871e+03 1.20686e+04 3.00569e+01 5.90746e+01 -9.08408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43861e+04 -1.52362e+04 -1.25347e+05 3.13803e+04 -9.39665e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 -8.34199e+00 1.91454e-04 DD step 14917499 load imb.: force 20.5% Step Time Lambda 14917500 298350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02890e+03 1.23559e+04 2.46080e+01 5.31358e+01 -9.16012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51508e+04 -1.53667e+04 -1.26656e+05 3.08316e+04 -9.58244e+04 Temperature Pressure (bar) Constr. rmsd 2.94919e+02 -7.62232e+01 1.98349e-04 DD step 14917999 load imb.: force 17.2% Step Time Lambda 14918000 298360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12376e+03 1.20384e+04 3.11819e+01 5.27011e+01 -9.14641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43336e+04 -1.51867e+04 -1.25738e+05 3.14863e+04 -9.42520e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 -5.87568e+01 1.89731e-04 DD step 14918499 load imb.: force 24.6% Step Time Lambda 14918500 298370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99501e+03 1.22747e+04 2.75766e+01 6.25690e+01 -9.10922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40322e+04 -1.52535e+04 -1.25018e+05 3.14013e+04 -9.36167e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 -6.29209e+01 1.99335e-04 DD step 14918999 load imb.: force 19.5% Step Time Lambda 14919000 298380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17288e+03 1.20828e+04 3.19359e+01 5.78386e+01 -9.14287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49480e+04 -1.52572e+04 -1.26288e+05 3.10194e+04 -9.52691e+04 Temperature Pressure (bar) Constr. rmsd 2.96715e+02 9.70816e+00 1.85397e-04 DD step 14919499 load imb.: force 19.0% Step Time Lambda 14919500 298390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21692e+03 1.21683e+04 3.79129e+01 4.28655e+01 -9.14777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50954e+04 -1.53095e+04 -1.26417e+05 3.13349e+04 -9.50818e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 -7.03032e+01 1.87476e-04 DD step 14919999 load imb.: force 19.3% Step Time Lambda 14920000 298400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04810e+03 1.23102e+04 2.56183e+01 5.65341e+01 -9.10548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45478e+04 -1.51899e+04 -1.25352e+05 3.19099e+04 -9.34421e+04 Temperature Pressure (bar) Constr. rmsd 3.05234e+02 -4.87948e+01 1.99967e-04 DD step 14920499 load imb.: force 18.0% Step Time Lambda 14920500 298410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22791e+03 1.22237e+04 4.73574e+01 6.95100e+01 -9.11885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49427e+04 -1.52546e+04 -1.25817e+05 3.15352e+04 -9.42822e+04 Temperature Pressure (bar) Constr. rmsd 3.01649e+02 -3.49168e+01 1.92150e-04 DD step 14920999 load imb.: force 18.0% Step Time Lambda 14921000 298420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18972e+03 1.17942e+04 1.48116e+01 4.30843e+01 -9.08604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40999e+04 -1.51040e+04 -1.25023e+05 3.16681e+04 -9.33544e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 7.73333e+01 1.91483e-04 DD step 14921499 load imb.: force 18.9% Step Time Lambda 14921500 298430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04231e+03 1.21857e+04 4.63277e+01 5.81090e+01 -9.09046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44526e+04 -1.51609e+04 -1.25186e+05 3.12478e+04 -9.39379e+04 Temperature Pressure (bar) Constr. rmsd 2.98900e+02 8.49607e+01 1.85016e-04 DD step 14921999 load imb.: force 19.9% Step Time Lambda 14922000 298440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07759e+03 1.23269e+04 1.79506e+01 4.81488e+01 -9.11616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47678e+04 -1.52667e+04 -1.25726e+05 3.17132e+04 -9.40123e+04 Temperature Pressure (bar) Constr. rmsd 3.03352e+02 2.25560e+01 2.08728e-04 DD step 14922499 load imb.: force 20.0% Step Time Lambda 14922500 298450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06303e+03 1.22415e+04 2.71925e+01 5.53615e+01 -9.09212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51039e+04 -1.52194e+04 -1.25857e+05 3.18327e+04 -9.40247e+04 Temperature Pressure (bar) Constr. rmsd 3.04495e+02 -2.32818e+01 1.95028e-04 DD step 14922999 load imb.: force 19.6% Step Time Lambda 14923000 298460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11624e+03 1.23291e+04 1.51236e+01 5.90149e+01 -9.08690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54126e+04 -1.53143e+04 -1.26076e+05 3.13505e+04 -9.47260e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 -4.55531e+01 1.91973e-04 DD step 14923499 load imb.: force 19.4% Step Time Lambda 14923500 298470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93772e+03 1.21291e+04 2.02505e+01 5.92237e+01 -9.11013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48668e+04 -1.51248e+04 -1.25947e+05 3.15394e+04 -9.44073e+04 Temperature Pressure (bar) Constr. rmsd 3.01689e+02 2.34425e+01 1.87439e-04 DD step 14923999 load imb.: force 18.9% Step Time Lambda 14924000 298480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17050e+03 1.23589e+04 2.56828e+01 6.87765e+01 -9.12014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56075e+04 -1.54675e+04 -1.26653e+05 3.12731e+04 -9.53794e+04 Temperature Pressure (bar) Constr. rmsd 2.99143e+02 -1.55796e+01 2.07058e-04 DD step 14924499 load imb.: force 19.2% Step Time Lambda 14924500 298490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99211e+03 1.22109e+04 1.84702e+01 4.21622e+01 -9.15639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52550e+04 -1.52538e+04 -1.26809e+05 3.10689e+04 -9.57402e+04 Temperature Pressure (bar) Constr. rmsd 2.97189e+02 3.69079e+01 1.96301e-04 DD step 14924999 load imb.: force 19.0% Step Time Lambda 14925000 298500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15702e+03 1.21343e+04 2.26376e+01 5.56040e+01 -9.14178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41197e+04 -1.52164e+04 -1.25384e+05 3.19170e+04 -9.34673e+04 Temperature Pressure (bar) Constr. rmsd 3.05302e+02 -1.03306e+02 1.87392e-04 DD step 14925499 load imb.: force 18.7% Step Time Lambda 14925500 298510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95938e+03 1.22889e+04 4.14833e+01 5.88016e+01 -9.11191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49819e+04 -1.52476e+04 -1.26000e+05 3.12973e+04 -9.47027e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 8.16912e+01 1.94564e-04 DD step 14925999 load imb.: force 20.2% Step Time Lambda 14926000 298520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11564e+03 1.21989e+04 2.90778e+01 5.15237e+01 -9.13167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48911e+04 -1.52675e+04 -1.26080e+05 3.14616e+04 -9.46185e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 3.13572e+01 1.92619e-04 DD step 14926499 load imb.: force 20.6% Step Time Lambda 14926500 298530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09152e+03 1.21242e+04 2.35668e+01 6.23371e+01 -9.12074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49530e+04 -1.51244e+04 -1.25983e+05 3.15443e+04 -9.44388e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 1.91579e+00 1.96864e-04 DD step 14926999 load imb.: force 18.4% Step Time Lambda 14927000 298540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21455e+03 1.22947e+04 3.45871e+01 7.13788e+01 -9.16901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49387e+04 -1.53809e+04 -1.26395e+05 3.17483e+04 -9.46462e+04 Temperature Pressure (bar) Constr. rmsd 3.03688e+02 -1.84476e+01 2.09889e-04 DD step 14927499 load imb.: force 18.6% Step Time Lambda 14927500 298550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06548e+03 1.20542e+04 2.37379e+01 6.00604e+01 -9.08873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49097e+04 -1.53056e+04 -1.25899e+05 3.12098e+04 -9.46894e+04 Temperature Pressure (bar) Constr. rmsd 2.98536e+02 -3.67180e+01 1.89849e-04 DD step 14927999 load imb.: force 18.4% Step Time Lambda 14928000 298560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07055e+03 1.21838e+04 2.78137e+01 5.43690e+01 -9.14314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48485e+04 -1.52053e+04 -1.26149e+05 3.11544e+04 -9.49942e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 -5.63197e+01 1.95614e-04 DD step 14928499 load imb.: force 20.9% Step Time Lambda 14928500 298570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99775e+03 1.24550e+04 2.75354e+01 7.70246e+01 -9.10751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.61653e+04 -1.54733e+04 -1.27156e+05 3.12531e+04 -9.59034e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 1.18049e+02 1.90721e-04 DD step 14928999 load imb.: force 19.5% Step Time Lambda 14929000 298580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15599e+03 1.21752e+04 1.88727e+01 4.21180e+01 -9.09794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45530e+04 -1.51923e+04 -1.25333e+05 3.05976e+04 -9.47350e+04 Temperature Pressure (bar) Constr. rmsd 2.92680e+02 -1.32518e+01 1.91569e-04 DD step 14929499 load imb.: force 20.2% Step Time Lambda 14929500 298590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20153e+03 1.21354e+04 2.51017e+01 4.95993e+01 -9.12744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51006e+04 -1.53787e+04 -1.26342e+05 3.08496e+04 -9.54924e+04 Temperature Pressure (bar) Constr. rmsd 2.95091e+02 2.20419e+00 1.94137e-04 DD step 14929999 load imb.: force 18.3% Step Time Lambda 14930000 298600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22211e+03 1.22281e+04 3.74966e+01 4.97170e+01 -9.18762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44593e+04 -1.52397e+04 -1.26038e+05 3.10451e+04 -9.49926e+04 Temperature Pressure (bar) Constr. rmsd 2.96962e+02 -4.90633e+01 1.99234e-04 DD step 14930499 load imb.: force 18.4% Step Time Lambda 14930500 298610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15955e+03 1.22129e+04 2.74353e+01 5.26078e+01 -9.11126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51619e+04 -1.52927e+04 -1.26115e+05 3.14360e+04 -9.46788e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 -8.45359e+01 1.98399e-04 DD step 14930999 load imb.: force 20.3% Step Time Lambda 14931000 298620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08492e+03 1.22635e+04 2.90391e+01 5.73799e+01 -9.12295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44323e+04 -1.52829e+04 -1.25510e+05 3.10500e+04 -9.44598e+04 Temperature Pressure (bar) Constr. rmsd 2.97009e+02 -1.63344e+01 1.98644e-04 DD step 14931499 load imb.: force 24.3% Step Time Lambda 14931500 298630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07627e+03 1.20283e+04 2.22492e+01 5.62187e+01 -9.10458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45950e+04 -1.51194e+04 -1.25577e+05 3.15584e+04 -9.40188e+04 Temperature Pressure (bar) Constr. rmsd 3.01872e+02 2.07603e+01 2.01396e-04 DD step 14931999 load imb.: force 18.5% Step Time Lambda 14932000 298640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13325e+03 1.21890e+04 2.61615e+01 6.34625e+01 -9.08377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.51841e+04 -1.25066e+05 3.13794e+04 -9.36866e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 1.17212e+02 1.96637e-04 DD step 14932499 load imb.: force 17.8% Step Time Lambda 14932500 298650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10970e+03 1.22891e+04 3.25458e+01 6.00156e+01 -9.09172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54598e+04 -1.53192e+04 -1.26205e+05 3.09606e+04 -9.52442e+04 Temperature Pressure (bar) Constr. rmsd 2.96153e+02 8.30436e+01 1.92526e-04 DD step 14932999 load imb.: force 18.6% Step Time Lambda 14933000 298660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11917e+03 1.22119e+04 4.11500e+01 8.57956e+01 -9.08691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48985e+04 -1.52280e+04 -1.25538e+05 3.12619e+04 -9.42756e+04 Temperature Pressure (bar) Constr. rmsd 2.99035e+02 -8.03969e+01 1.92403e-04 DD step 14933499 load imb.: force 20.3% Step Time Lambda 14933500 298670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97418e+03 1.21528e+04 2.52627e+01 4.39740e+01 -9.14134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47175e+04 -1.51531e+04 -1.26088e+05 3.15355e+04 -9.45523e+04 Temperature Pressure (bar) Constr. rmsd 3.01652e+02 -4.97518e+01 1.90992e-04 DD step 14933999 load imb.: force 17.5% Step Time Lambda 14934000 298680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08963e+03 1.22363e+04 3.85112e+01 4.31866e+01 -9.14898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46978e+04 -1.53045e+04 -1.26084e+05 3.10456e+04 -9.50389e+04 Temperature Pressure (bar) Constr. rmsd 2.96966e+02 3.25192e+01 1.93559e-04 DD step 14934499 load imb.: force 15.7% Step Time Lambda 14934500 298690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15429e+03 1.24327e+04 2.92795e+01 7.17792e+01 -9.12710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47516e+04 -1.52600e+04 -1.25595e+05 3.11051e+04 -9.44894e+04 Temperature Pressure (bar) Constr. rmsd 2.97536e+02 -9.95679e+01 1.97148e-04 DD step 14934999 load imb.: force 17.9% Step Time Lambda 14935000 298700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13395e+03 1.23584e+04 3.69466e+01 5.83317e+01 -9.07052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51805e+04 -1.53107e+04 -1.25609e+05 3.10595e+04 -9.45494e+04 Temperature Pressure (bar) Constr. rmsd 2.97099e+02 7.65995e+01 2.04972e-04 DD step 14935499 load imb.: force 19.0% Step Time Lambda 14935500 298710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98908e+03 1.22278e+04 4.04718e+01 8.52649e+01 -9.10284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45233e+04 -1.52332e+04 -1.25442e+05 3.15076e+04 -9.39348e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 -1.71914e+01 2.01240e-04 DD step 14935999 load imb.: force 17.5% Step Time Lambda 14936000 298720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16703e+03 1.23517e+04 2.89994e+01 6.25273e+01 -9.11331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51306e+04 -1.54675e+04 -1.26121e+05 3.12296e+04 -9.48914e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 -1.91524e+01 2.06667e-04 DD step 14936499 load imb.: force 18.8% Step Time Lambda 14936500 298730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11816e+03 1.23625e+04 3.28435e+01 7.58367e+01 -9.07115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53516e+04 -1.53280e+04 -1.25802e+05 3.15383e+04 -9.42633e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 1.45691e+02 1.95686e-04 DD step 14936999 load imb.: force 19.9% Step Time Lambda 14937000 298740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18991e+03 1.21421e+04 3.80369e+01 4.15464e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43898e+04 -1.52435e+04 -1.25379e+05 3.15878e+04 -9.37913e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 -2.02883e+01 2.06086e-04 DD step 14937499 load imb.: force 19.7% Step Time Lambda 14937500 298750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02418e+03 1.22084e+04 4.13536e+01 6.39091e+01 -9.16451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47904e+04 -1.52069e+04 -1.26305e+05 3.13387e+04 -9.49659e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 -5.34665e+01 1.89701e-04 DD step 14937999 load imb.: force 19.1% Step Time Lambda 14938000 298760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05557e+03 1.21388e+04 4.43375e+01 6.73996e+01 -9.07081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45488e+04 -1.52772e+04 -1.25228e+05 3.18759e+04 -9.33520e+04 Temperature Pressure (bar) Constr. rmsd 3.04908e+02 4.56674e+01 1.91529e-04 DD step 14938499 load imb.: force 20.1% Step Time Lambda 14938500 298770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99531e+03 1.24299e+04 2.90578e+01 7.23354e+01 -9.11433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45305e+04 -1.52499e+04 -1.25397e+05 3.15989e+04 -9.37982e+04 Temperature Pressure (bar) Constr. rmsd 3.02259e+02 -2.89952e+01 2.10330e-04 DD step 14938999 load imb.: force 19.0% Step Time Lambda 14939000 298780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28064e+03 1.22725e+04 2.63075e+01 6.08531e+01 -9.11979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51197e+04 -1.54603e+04 -1.26138e+05 3.14927e+04 -9.46449e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 3.49223e+01 2.06134e-04 DD step 14939499 load imb.: force 22.3% Step Time Lambda 14939500 298790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01549e+03 1.23005e+04 4.13616e+01 4.36055e+01 -9.09615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50391e+04 -1.53297e+04 -1.25929e+05 3.13832e+04 -9.45462e+04 Temperature Pressure (bar) Constr. rmsd 3.00195e+02 1.27725e+01 1.92877e-04 DD step 14939999 load imb.: force 19.7% Step Time Lambda 14940000 298800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95739e+03 1.21906e+04 2.60209e+01 6.88280e+01 -9.12295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50468e+04 -1.52782e+04 -1.26312e+05 3.16344e+04 -9.46772e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 4.14655e+01 2.09351e-04 DD step 14940499 load imb.: force 18.8% Step Time Lambda 14940500 298810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15839e+03 1.22180e+04 4.00170e+01 5.66895e+01 -9.16100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51023e+04 -1.53339e+04 -1.26573e+05 3.17319e+04 -9.48412e+04 Temperature Pressure (bar) Constr. rmsd 3.03531e+02 4.95382e+01 1.90497e-04 DD step 14940999 load imb.: force 17.7% Step Time Lambda 14941000 298820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18313e+03 1.22200e+04 4.15446e+01 4.90852e+01 -9.11150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49569e+04 -1.53858e+04 -1.25964e+05 3.14456e+04 -9.45184e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 -5.00345e+01 1.93496e-04 DD step 14941499 load imb.: force 17.5% Step Time Lambda 14941500 298830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29388e+03 1.23674e+04 2.58222e+01 6.54896e+01 -9.11538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48950e+04 -1.53322e+04 -1.25628e+05 3.12024e+04 -9.44260e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 -2.13790e+01 1.88889e-04 DD step 14941999 load imb.: force 19.6% Step Time Lambda 14942000 298840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09543e+03 1.24275e+04 2.43253e+01 5.53602e+01 -9.06141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54763e+04 -1.52998e+04 -1.25788e+05 3.15664e+04 -9.42212e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 9.64777e+01 2.20033e-04 DD step 14942499 load imb.: force 18.9% Step Time Lambda 14942500 298850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13075e+03 1.22168e+04 2.65715e+01 4.97653e+01 -9.14985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47540e+04 -1.52404e+04 -1.26069e+05 3.13304e+04 -9.47387e+04 Temperature Pressure (bar) Constr. rmsd 2.99691e+02 3.26800e+01 1.98699e-04 DD step 14942999 load imb.: force 18.8% Step Time Lambda 14943000 298860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15996e+03 1.22247e+04 3.73679e+01 4.70773e+01 -9.12222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38068e+04 -1.52570e+04 -1.24817e+05 3.12346e+04 -9.35822e+04 Temperature Pressure (bar) Constr. rmsd 2.98774e+02 -7.03990e+01 1.94692e-04 DD step 14943499 load imb.: force 19.5% Step Time Lambda 14943500 298870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04352e+03 1.23145e+04 2.76921e+01 5.84337e+01 -9.08551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51816e+04 -1.52951e+04 -1.25888e+05 3.12024e+04 -9.46852e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 9.56503e+01 1.98924e-04 DD step 14943999 load imb.: force 19.8% Step Time Lambda 14944000 298880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98758e+03 1.20792e+04 2.96937e+01 6.33725e+01 -9.10367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44401e+04 -1.52143e+04 -1.25531e+05 3.14719e+04 -9.40592e+04 Temperature Pressure (bar) Constr. rmsd 3.01044e+02 3.53184e+01 1.92384e-04 DD step 14944499 load imb.: force 19.1% Step Time Lambda 14944500 298890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02466e+03 1.21059e+04 2.84374e+01 7.70108e+01 -9.06206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46635e+04 -1.51704e+04 -1.25219e+05 3.14756e+04 -9.37429e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 3.68131e+01 1.94875e-04 DD step 14944999 load imb.: force 20.0% Step Time Lambda 14945000 298900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92964e+03 1.20986e+04 4.47964e+01 5.85620e+01 -9.12658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50598e+04 -1.53500e+04 -1.26544e+05 3.14087e+04 -9.51353e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 -1.23994e+01 2.05477e-04 DD step 14945499 load imb.: force 17.2% Step Time Lambda 14945500 298910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08161e+03 1.24931e+04 4.05589e+01 6.85280e+01 -9.10004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50683e+04 -1.54943e+04 -1.25879e+05 3.10255e+04 -9.48538e+04 Temperature Pressure (bar) Constr. rmsd 2.96774e+02 -7.82525e+01 1.96889e-04 DD step 14945999 load imb.: force 20.5% Step Time Lambda 14946000 298920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10853e+03 1.21378e+04 2.82113e+01 5.71897e+01 -9.15687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43441e+04 -1.52609e+04 -1.25842e+05 3.13714e+04 -9.44705e+04 Temperature Pressure (bar) Constr. rmsd 3.00083e+02 4.31398e+01 1.92451e-04 DD step 14946499 load imb.: force 17.9% Step Time Lambda 14946500 298930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09642e+03 1.22246e+04 3.13539e+01 5.61308e+01 -9.08493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46693e+04 -1.51503e+04 -1.25260e+05 3.14438e+04 -9.38166e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 1.42408e+01 1.96829e-04 DD step 14946999 load imb.: force 18.9% Step Time Lambda 14947000 298940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09085e+03 1.20888e+04 4.45773e+01 5.76128e+01 -9.11491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44880e+04 -1.52897e+04 -1.25645e+05 3.11306e+04 -9.45143e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 -1.36581e+02 2.04893e-04 DD step 14947499 load imb.: force 21.4% Step Time Lambda 14947500 298950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02436e+03 1.22926e+04 4.74998e+01 6.73625e+01 -9.08273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48140e+04 -1.52374e+04 -1.25447e+05 3.16568e+04 -9.37900e+04 Temperature Pressure (bar) Constr. rmsd 3.02813e+02 9.79776e+00 1.93486e-04 DD step 14947999 load imb.: force 19.2% Step Time Lambda 14948000 298960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93322e+03 1.22561e+04 2.47689e+01 6.71507e+01 -9.07998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46689e+04 -1.51239e+04 -1.25311e+05 3.10826e+04 -9.42288e+04 Temperature Pressure (bar) Constr. rmsd 2.97320e+02 9.00533e+01 1.94513e-04 DD step 14948499 load imb.: force 19.0% Step Time Lambda 14948500 298970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06087e+03 1.21903e+04 2.76432e+01 6.26551e+01 -9.10290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49617e+04 -1.52489e+04 -1.25898e+05 3.12381e+04 -9.46601e+04 Temperature Pressure (bar) Constr. rmsd 2.98808e+02 2.59182e+01 1.86033e-04 DD step 14948999 load imb.: force 17.9% Step Time Lambda 14949000 298980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04458e+03 1.22874e+04 3.32846e+01 4.67772e+01 -9.14339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45516e+04 -1.51699e+04 -1.25743e+05 3.17150e+04 -9.40283e+04 Temperature Pressure (bar) Constr. rmsd 3.03369e+02 -8.30515e+00 1.87999e-04 DD step 14949499 load imb.: force 17.6% Step Time Lambda 14949500 298990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89499e+03 1.22335e+04 2.76670e+01 5.32434e+01 -9.12668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40836e+04 -1.52130e+04 -1.25354e+05 3.12507e+04 -9.41034e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 -1.36714e+02 1.86812e-04 DD step 14949999 load imb.: force 19.7% Step Time Lambda 14950000 299000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85638e+03 1.23953e+04 2.51373e+01 6.37396e+01 -9.02668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53326e+04 -1.52585e+04 -1.25517e+05 3.15215e+04 -9.39958e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 -4.84043e+00 1.93197e-04 DD step 14950499 load imb.: force 19.7% Step Time Lambda 14950500 299010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95219e+03 1.22664e+04 3.40601e+01 5.21192e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49606e+04 -1.52804e+04 -1.26132e+05 3.11409e+04 -9.49914e+04 Temperature Pressure (bar) Constr. rmsd 2.97878e+02 5.54152e+01 1.98565e-04 DD step 14950999 load imb.: force 17.7% Step Time Lambda 14951000 299020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00307e+03 1.21600e+04 3.24861e+01 5.54353e+01 -9.13246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44058e+04 -1.53148e+04 -1.25794e+05 3.11018e+04 -9.46924e+04 Temperature Pressure (bar) Constr. rmsd 2.97503e+02 -8.29746e+01 2.07199e-04 DD step 14951499 load imb.: force 22.4% Step Time Lambda 14951500 299030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02044e+03 1.22941e+04 4.68523e+01 6.78895e+01 -9.10859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53949e+04 -1.52189e+04 -1.26270e+05 3.12473e+04 -9.50231e+04 Temperature Pressure (bar) Constr. rmsd 2.98895e+02 -3.60009e+01 2.00514e-04 DD step 14951999 load imb.: force 18.2% Step Time Lambda 14952000 299040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96079e+03 1.21021e+04 3.47881e+01 5.75762e+01 -9.08430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48756e+04 -1.52339e+04 -1.25797e+05 3.18966e+04 -9.39006e+04 Temperature Pressure (bar) Constr. rmsd 3.05107e+02 3.22692e+00 1.98647e-04 DD step 14952499 load imb.: force 18.6% Step Time Lambda 14952500 299050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99883e+03 1.22547e+04 3.33233e+01 4.78877e+01 -9.11849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48745e+04 -1.53679e+04 -1.26093e+05 3.16167e+04 -9.44759e+04 Temperature Pressure (bar) Constr. rmsd 3.02429e+02 6.71021e-01 1.95568e-04 DD step 14952999 load imb.: force 23.0% Step Time Lambda 14953000 299060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97861e+03 1.20277e+04 2.55522e+01 6.80677e+01 -9.10385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45873e+04 -1.52314e+04 -1.25757e+05 3.10578e+04 -9.46995e+04 Temperature Pressure (bar) Constr. rmsd 2.97083e+02 -5.65160e+01 1.91410e-04 DD step 14953499 load imb.: force 23.0% Step Time Lambda 14953500 299070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02724e+03 1.23175e+04 2.45638e+01 5.59739e+01 -9.09027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55881e+04 -1.52764e+04 -1.26342e+05 3.12714e+04 -9.50706e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 -3.13610e+01 1.96257e-04 DD step 14953999 load imb.: force 18.5% Step Time Lambda 14954000 299080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90394e+03 1.23027e+04 2.75065e+01 6.14086e+01 -9.07801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50715e+04 -1.54158e+04 -1.25972e+05 3.13560e+04 -9.46158e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 -2.31764e+01 1.98982e-04 DD step 14954499 load imb.: force 19.4% Step Time Lambda 14954500 299090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02573e+03 1.19248e+04 4.27890e+01 5.29985e+01 -9.09926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46966e+04 -1.52394e+04 -1.25882e+05 3.15341e+04 -9.43483e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 8.10463e+01 1.99803e-04 DD step 14954999 load imb.: force 19.0% Step Time Lambda 14955000 299100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98728e+03 1.22191e+04 6.09535e+01 4.51668e+01 -9.18823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49744e+04 -1.52099e+04 -1.26754e+05 3.16720e+04 -9.50820e+04 Temperature Pressure (bar) Constr. rmsd 3.02959e+02 -4.31271e+01 2.07253e-04 DD step 14955499 load imb.: force 18.3% Step Time Lambda 14955500 299110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96874e+03 1.22361e+04 2.62603e+01 7.21496e+01 -9.12787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44325e+04 -1.53624e+04 -1.25770e+05 3.13338e+04 -9.44366e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 -1.45340e+02 2.01797e-04 DD step 14955999 load imb.: force 19.6% Step Time Lambda 14956000 299120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96928e+03 1.23119e+04 3.34146e+01 6.62605e+01 -9.11742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51973e+04 -1.52700e+04 -1.26261e+05 3.10885e+04 -9.51721e+04 Temperature Pressure (bar) Constr. rmsd 2.97377e+02 -1.32046e+01 1.96596e-04 DD step 14956499 load imb.: force 20.7% Step Time Lambda 14956500 299130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95931e+03 1.21983e+04 1.55045e+01 6.01276e+01 -9.10464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50997e+04 -1.53476e+04 -1.26260e+05 3.13831e+04 -9.48774e+04 Temperature Pressure (bar) Constr. rmsd 3.00194e+02 4.11904e+01 1.97645e-04 DD step 14956999 load imb.: force 21.5% Step Time Lambda 14957000 299140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13750e+03 1.22143e+04 4.22200e+01 4.28451e+01 -9.10944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50389e+04 -1.52214e+04 -1.25918e+05 3.14599e+04 -9.44580e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 1.14384e+02 1.88114e-04 DD step 14957499 load imb.: force 19.2% Step Time Lambda 14957500 299150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20232e+03 1.22947e+04 2.73921e+01 6.19853e+01 -9.14204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52440e+04 -1.53757e+04 -1.26454e+05 3.12006e+04 -9.52530e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 -5.21965e+01 1.99305e-04 DD step 14957999 load imb.: force 21.4% Step Time Lambda 14958000 299160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04413e+03 1.21421e+04 3.39605e+01 9.06315e+01 -9.15728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48776e+04 -1.51343e+04 -1.26274e+05 3.15623e+04 -9.47115e+04 Temperature Pressure (bar) Constr. rmsd 3.01909e+02 4.05782e+01 1.83450e-04 DD step 14958499 load imb.: force 17.3% Step Time Lambda 14958500 299170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08610e+03 1.22614e+04 4.14934e+01 6.19904e+01 -9.15156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47727e+04 -1.53996e+04 -1.26237e+05 3.14883e+04 -9.47486e+04 Temperature Pressure (bar) Constr. rmsd 3.01201e+02 -7.22988e+00 1.99028e-04 DD step 14958999 load imb.: force 18.6% Step Time Lambda 14959000 299180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12193e+03 1.24758e+04 3.55130e+01 6.16785e+01 -9.09375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54294e+04 -1.53802e+04 -1.26052e+05 3.14081e+04 -9.46440e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 -2.14896e+01 1.98037e-04 DD step 14959499 load imb.: force 21.2% Step Time Lambda 14959500 299190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01260e+03 1.22886e+04 2.19581e+01 9.58243e+01 -9.13563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48154e+04 -1.53070e+04 -1.26060e+05 3.15451e+04 -9.45147e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 -5.68629e+01 2.01647e-04 DD step 14959999 load imb.: force 18.5% Step Time Lambda 14960000 299200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08824e+03 1.22651e+04 4.71136e+01 7.48547e+01 -9.09979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52744e+04 -1.53157e+04 -1.26113e+05 3.16154e+04 -9.44974e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 -1.39739e+01 1.98515e-04 DD step 14960499 load imb.: force 18.2% Step Time Lambda 14960500 299210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10951e+03 1.19068e+04 2.67778e+01 9.18838e+01 -9.17173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40508e+04 -1.50320e+04 -1.25665e+05 3.12216e+04 -9.44434e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 -5.46864e+01 1.90232e-04 DD step 14960999 load imb.: force 19.3% Step Time Lambda 14961000 299220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03351e+03 1.24750e+04 3.60807e+01 5.55921e+01 -9.09670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53312e+04 -1.53581e+04 -1.26056e+05 3.16575e+04 -9.43986e+04 Temperature Pressure (bar) Constr. rmsd 3.02819e+02 -1.60723e+01 2.08349e-04 DD step 14961499 load imb.: force 20.3% Step Time Lambda 14961500 299230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88771e+03 1.20984e+04 3.42645e+01 7.91915e+01 -9.12541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49888e+04 -1.51385e+04 -1.26282e+05 3.14912e+04 -9.47907e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 9.15026e-01 1.97099e-04 DD step 14961999 load imb.: force 22.5% Step Time Lambda 14962000 299240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00207e+03 1.22543e+04 2.80706e+01 7.33101e+01 -9.13642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50487e+04 -1.52789e+04 -1.26334e+05 3.21715e+04 -9.41625e+04 Temperature Pressure (bar) Constr. rmsd 3.07736e+02 -7.02620e+01 2.04553e-04 DD step 14962499 load imb.: force 20.5% Step Time Lambda 14962500 299250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92120e+03 1.23379e+04 3.49822e+01 8.68212e+01 -9.07141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53730e+04 -1.53559e+04 -1.26062e+05 3.10875e+04 -9.49745e+04 Temperature Pressure (bar) Constr. rmsd 2.97367e+02 1.38655e+01 2.15773e-04 DD step 14962999 load imb.: force 20.3% Step Time Lambda 14963000 299260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04037e+03 1.24978e+04 3.10188e+01 6.60595e+01 -9.11155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53148e+04 -1.53076e+04 -1.26103e+05 3.14790e+04 -9.46236e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 2.23852e+01 1.93670e-04 DD step 14963499 load imb.: force 19.4% Step Time Lambda 14963500 299270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13572e+03 1.22293e+04 4.61020e+01 5.87356e+01 -9.16875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53507e+04 -1.53878e+04 -1.26956e+05 3.16880e+04 -9.52682e+04 Temperature Pressure (bar) Constr. rmsd 3.03111e+02 -3.99129e+01 2.03350e-04 DD step 14963999 load imb.: force 19.6% Step Time Lambda 14964000 299280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07396e+03 1.20998e+04 3.30764e+01 6.83564e+01 -9.13315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41819e+04 -1.50222e+04 -1.25260e+05 3.13733e+04 -9.38871e+04 Temperature Pressure (bar) Constr. rmsd 3.00100e+02 2.01986e+01 1.90695e-04 DD step 14964499 load imb.: force 17.2% Step Time Lambda 14964500 299290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96223e+03 1.22834e+04 2.88577e+01 7.33138e+01 -9.10908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46723e+04 -1.52745e+04 -1.25690e+05 3.15104e+04 -9.41795e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 1.91335e+01 1.93295e-04 DD step 14964999 load imb.: force 18.8% Step Time Lambda 14965000 299300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10671e+03 1.21490e+04 3.06969e+01 8.91125e+01 -9.18358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45639e+04 -1.52182e+04 -1.26242e+05 3.13346e+04 -9.49079e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 4.76821e+01 1.87884e-04 DD step 14965499 load imb.: force 24.4% Step Time Lambda 14965500 299310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82027e+03 1.20883e+04 3.40550e+01 6.49958e+01 -9.16959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46696e+04 -1.51705e+04 -1.26528e+05 3.15945e+04 -9.49338e+04 Temperature Pressure (bar) Constr. rmsd 3.02217e+02 4.80556e+01 1.93783e-04 DD step 14965999 load imb.: force 16.6% Step Time Lambda 14966000 299320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94359e+03 1.21280e+04 2.69327e+01 5.41693e+01 -9.17167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39999e+04 -1.51492e+04 -1.25713e+05 3.14581e+04 -9.42550e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 -4.02693e+01 1.93929e-04 DD step 14966499 load imb.: force 19.9% Step Time Lambda 14966500 299330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15162e+03 1.22171e+04 3.59700e+01 3.54010e+01 -9.14780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45851e+04 -1.52867e+04 -1.25910e+05 3.14193e+04 -9.44904e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 -9.61335e-01 1.92327e-04 DD step 14966999 load imb.: force 17.6% Step Time Lambda 14967000 299340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00755e+03 1.23753e+04 4.10285e+01 5.71470e+01 -9.10524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52861e+04 -1.53357e+04 -1.26193e+05 3.13706e+04 -9.48225e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 -1.19339e+02 1.97955e-04 DD step 14967499 load imb.: force 19.4% Step Time Lambda 14967500 299350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07405e+03 1.23244e+04 3.09407e+01 7.43609e+01 -9.07340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49996e+04 -1.54227e+04 -1.25653e+05 3.08956e+04 -9.47570e+04 Temperature Pressure (bar) Constr. rmsd 2.95531e+02 -8.61831e+00 1.86003e-04 DD step 14967999 load imb.: force 17.4% Step Time Lambda 14968000 299360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04721e+03 1.21481e+04 5.29004e+01 5.21291e+01 -9.10284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50820e+04 -1.52469e+04 -1.26057e+05 3.13739e+04 -9.46831e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 -5.16870e+01 1.91320e-04 DD step 14968499 load imb.: force 19.0% Step Time Lambda 14968500 299370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91299e+03 1.25083e+04 4.00396e+01 5.56520e+01 -9.21020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47448e+04 -1.52667e+04 -1.26596e+05 3.15998e+04 -9.49967e+04 Temperature Pressure (bar) Constr. rmsd 3.02267e+02 -4.20622e+01 2.03823e-04 DD step 14968999 load imb.: force 19.2% Step Time Lambda 14969000 299380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11514e+03 1.23332e+04 2.11305e+01 5.36851e+01 -9.12651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50893e+04 -1.52315e+04 -1.26063e+05 3.15447e+04 -9.45180e+04 Temperature Pressure (bar) Constr. rmsd 3.01741e+02 3.93298e+01 1.97988e-04 DD step 14969499 load imb.: force 18.5% Step Time Lambda 14969500 299390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10837e+03 1.21433e+04 3.58963e+01 4.68064e+01 -9.11719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49138e+04 -1.51166e+04 -1.25868e+05 3.12012e+04 -9.46666e+04 Temperature Pressure (bar) Constr. rmsd 2.98455e+02 6.57109e+01 1.88328e-04 DD step 14969999 load imb.: force 21.9% Step Time Lambda 14970000 299400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12664e+03 1.23719e+04 4.33943e+01 5.72702e+01 -9.07237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45834e+04 -1.52031e+04 -1.24911e+05 3.14068e+04 -9.35042e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 -5.38596e+01 1.97647e-04 DD step 14970499 load imb.: force 16.2% Step Time Lambda 14970500 299410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15501e+03 1.22479e+04 2.26753e+01 6.25409e+01 -9.14197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47841e+04 -1.51897e+04 -1.25905e+05 3.14710e+04 -9.44345e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 -3.74899e+01 1.96538e-04 DD step 14970999 load imb.: force 19.9% Step Time Lambda 14971000 299420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88301e+03 1.20711e+04 4.72338e+01 7.52311e+01 -9.12999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42710e+04 -1.50278e+04 -1.25522e+05 3.15980e+04 -9.39241e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 6.21336e+01 2.01727e-04 DD step 14971499 load imb.: force 21.9% Step Time Lambda 14971500 299430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05179e+03 1.22763e+04 2.63293e+01 8.22030e+01 -9.13194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43047e+04 -1.51866e+04 -1.25374e+05 3.15206e+04 -9.38535e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 -4.80193e+01 1.99359e-04 DD step 14971999 load imb.: force 18.8% Step Time Lambda 14972000 299440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16758e+03 1.23426e+04 3.13990e+01 4.78189e+01 -9.08131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51512e+04 -1.54533e+04 -1.25828e+05 3.15879e+04 -9.42404e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 3.72517e+01 2.06424e-04 DD step 14972499 load imb.: force 17.1% Step Time Lambda 14972500 299450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93353e+03 1.23015e+04 2.61270e+01 6.26171e+01 -9.10970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46902e+04 -1.53572e+04 -1.25821e+05 3.11355e+04 -9.46852e+04 Temperature Pressure (bar) Constr. rmsd 2.97826e+02 -3.36938e+01 1.98705e-04 DD step 14972999 load imb.: force 17.4% Step Time Lambda 14973000 299460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05402e+03 1.20794e+04 3.20567e+01 3.84311e+01 -9.14938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39633e+04 -1.52676e+04 -1.25521e+05 3.14516e+04 -9.40691e+04 Temperature Pressure (bar) Constr. rmsd 3.00850e+02 -7.71046e+00 1.98076e-04 DD step 14973499 load imb.: force 19.7% Step Time Lambda 14973500 299470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04433e+03 1.19079e+04 2.77824e+01 7.15428e+01 -9.15828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38722e+04 -1.50680e+04 -1.25471e+05 3.07148e+04 -9.47566e+04 Temperature Pressure (bar) Constr. rmsd 2.93802e+02 3.40537e+01 1.92969e-04 DD step 14973999 load imb.: force 17.9% Step Time Lambda 14974000 299480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91783e+03 1.22871e+04 3.86380e+01 7.96982e+01 -9.13179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48805e+04 -1.52362e+04 -1.26111e+05 3.13930e+04 -9.47184e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -6.63165e+00 2.00602e-04 DD step 14974499 load imb.: force 18.3% Step Time Lambda 14974500 299490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29734e+03 1.21257e+04 2.15140e+01 6.57258e+01 -9.12140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46164e+04 -1.52975e+04 -1.25618e+05 3.13423e+04 -9.42752e+04 Temperature Pressure (bar) Constr. rmsd 2.99805e+02 3.64551e+01 2.02359e-04 DD step 14974999 load imb.: force 19.5% Step Time Lambda 14975000 299500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13132e+03 1.24213e+04 4.11922e+01 5.36952e+01 -9.11257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51234e+04 -1.54313e+04 -1.26033e+05 3.12870e+04 -9.47459e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 1.68081e+01 1.95511e-04 DD step 14975499 load imb.: force 19.9% Step Time Lambda 14975500 299510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99375e+03 1.21718e+04 2.80275e+01 5.34738e+01 -9.12061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48430e+04 -1.51679e+04 -1.25970e+05 3.07992e+04 -9.51707e+04 Temperature Pressure (bar) Constr. rmsd 2.94610e+02 8.28665e+01 1.89833e-04 DD step 14975999 load imb.: force 16.8% Step Time Lambda 14976000 299520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89769e+03 1.21979e+04 4.02042e+01 5.56464e+01 -9.14000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43872e+04 -1.52688e+04 -1.25865e+05 3.11251e+04 -9.47396e+04 Temperature Pressure (bar) Constr. rmsd 2.97726e+02 1.47130e+01 1.98505e-04 DD step 14976499 load imb.: force 19.7% Step Time Lambda 14976500 299530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10512e+03 1.24481e+04 5.72170e+01 4.56535e+01 -9.09915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55074e+04 -1.53043e+04 -1.26147e+05 3.14029e+04 -9.47443e+04 Temperature Pressure (bar) Constr. rmsd 3.00384e+02 2.51817e+01 1.96286e-04 DD step 14976999 load imb.: force 17.2% Step Time Lambda 14977000 299540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09534e+03 1.21168e+04 4.97826e+01 7.72313e+01 -9.11902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42049e+04 -1.53194e+04 -1.25375e+05 3.11497e+04 -9.42257e+04 Temperature Pressure (bar) Constr. rmsd 2.97962e+02 -6.21791e+01 1.97936e-04 DD step 14977499 load imb.: force 19.8% Step Time Lambda 14977500 299550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99344e+03 1.21564e+04 2.73401e+01 6.41448e+01 -9.10705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45892e+04 -1.52786e+04 -1.25697e+05 3.12848e+04 -9.44121e+04 Temperature Pressure (bar) Constr. rmsd 2.99254e+02 -3.17461e+01 1.98863e-04 DD step 14977999 load imb.: force 18.9% Step Time Lambda 14978000 299560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92149e+03 1.23276e+04 3.39535e+01 4.61629e+01 -9.15823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47126e+04 -1.52307e+04 -1.26196e+05 3.17247e+04 -9.44717e+04 Temperature Pressure (bar) Constr. rmsd 3.03462e+02 -2.75680e+01 2.05192e-04 DD step 14978499 load imb.: force 19.6% Step Time Lambda 14978500 299570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98476e+03 1.23287e+04 3.64894e+01 4.16258e+01 -9.12255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49076e+04 -1.53540e+04 -1.26096e+05 3.12970e+04 -9.47986e+04 Temperature Pressure (bar) Constr. rmsd 2.99371e+02 1.87631e+01 1.99377e-04 DD step 14978999 load imb.: force 24.3% Step Time Lambda 14979000 299580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94960e+03 1.24700e+04 4.36390e+01 6.44064e+01 -9.12043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56894e+04 -1.53412e+04 -1.26707e+05 3.09759e+04 -9.57312e+04 Temperature Pressure (bar) Constr. rmsd 2.96300e+02 1.57734e+01 1.84403e-04 DD step 14979499 load imb.: force 18.3% Step Time Lambda 14979500 299590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09309e+03 1.24845e+04 4.85761e+01 7.67122e+01 -9.07027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48839e+04 -1.54289e+04 -1.25313e+05 3.11052e+04 -9.42074e+04 Temperature Pressure (bar) Constr. rmsd 2.97537e+02 -9.59980e+01 1.89320e-04 DD step 14979999 load imb.: force 19.5% Step Time Lambda 14980000 299600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06593e+03 1.22556e+04 3.21139e+01 5.98001e+01 -9.15452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51091e+04 -1.53397e+04 -1.26580e+05 3.16301e+04 -9.49503e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 8.66320e+01 2.02182e-04 DD step 14980499 load imb.: force 19.4% Step Time Lambda 14980500 299610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15329e+03 1.20623e+04 4.43235e+01 4.46522e+01 -9.10389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42575e+04 -1.51728e+04 -1.25165e+05 3.15690e+04 -9.35956e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 1.16303e+02 1.92393e-04 DD step 14980999 load imb.: force 19.5% Step Time Lambda 14981000 299620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09737e+03 1.21419e+04 5.21251e+01 6.06067e+01 -9.13081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41279e+04 -1.50947e+04 -1.25179e+05 3.17693e+04 -9.34093e+04 Temperature Pressure (bar) Constr. rmsd 3.03889e+02 2.82394e+01 1.96617e-04 DD step 14981499 load imb.: force 20.2% Step Time Lambda 14981500 299630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94472e+03 1.20360e+04 4.59373e+01 7.16347e+01 -9.13073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47676e+04 -1.51451e+04 -1.26122e+05 3.14438e+04 -9.46779e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 -3.60413e+00 1.98362e-04 DD step 14981999 load imb.: force 18.0% Step Time Lambda 14982000 299640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03200e+03 1.20775e+04 3.05232e+01 4.59620e+01 -9.17140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46435e+04 -1.51196e+04 -1.26291e+05 3.17627e+04 -9.45284e+04 Temperature Pressure (bar) Constr. rmsd 3.03826e+02 -2.18439e+01 1.94812e-04 DD step 14982499 load imb.: force 19.7% Step Time Lambda 14982500 299650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74620e+03 1.22372e+04 4.25386e+01 7.77064e+01 -9.11172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55343e+04 -1.52779e+04 -1.26826e+05 3.12392e+04 -9.55865e+04 Temperature Pressure (bar) Constr. rmsd 2.98818e+02 6.17478e+01 2.07904e-04 DD step 14982999 load imb.: force 18.6% Step Time Lambda 14983000 299660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89772e+03 1.22275e+04 3.14051e+01 8.42006e+01 -9.14491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46168e+04 -1.50623e+04 -1.25887e+05 3.15947e+04 -9.42926e+04 Temperature Pressure (bar) Constr. rmsd 3.02219e+02 -5.60369e+01 1.88982e-04 DD step 14983499 load imb.: force 17.5% Step Time Lambda 14983500 299670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06101e+03 1.26574e+04 3.28130e+01 4.53799e+01 -9.08001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54310e+04 -1.54683e+04 -1.25903e+05 3.15681e+04 -9.43346e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 -2.32066e+00 2.02824e-04 DD step 14983999 load imb.: force 18.1% Step Time Lambda 14984000 299680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13491e+03 1.22027e+04 2.16656e+01 5.11506e+01 -9.16036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40999e+04 -1.50270e+04 -1.25320e+05 3.12342e+04 -9.40858e+04 Temperature Pressure (bar) Constr. rmsd 2.98770e+02 -6.18399e+01 1.98861e-04 DD step 14984499 load imb.: force 20.3% Step Time Lambda 14984500 299690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03668e+03 1.23842e+04 2.15875e+01 5.28682e+01 -9.09826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52644e+04 -1.53716e+04 -1.26123e+05 3.13456e+04 -9.47776e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 1.09918e+02 1.97431e-04 DD step 14984999 load imb.: force 20.1% Step Time Lambda 14985000 299700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03902e+03 1.21684e+04 4.42147e+01 5.63795e+01 -9.10206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47321e+04 -1.52046e+04 -1.25649e+05 3.14457e+04 -9.42035e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 5.15271e+01 2.05850e-04 DD step 14985499 load imb.: force 18.3% Step Time Lambda 14985500 299710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97369e+03 1.23034e+04 3.97672e+01 4.04610e+01 -9.11792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50311e+04 -1.51452e+04 -1.25998e+05 3.14869e+04 -9.45113e+04 Temperature Pressure (bar) Constr. rmsd 3.01188e+02 2.53645e+01 2.10411e-04 DD step 14985999 load imb.: force 21.6% Step Time Lambda 14986000 299720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02267e+03 1.22987e+04 1.40416e+01 7.74079e+01 -9.09328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50959e+04 -1.52722e+04 -1.25888e+05 3.10693e+04 -9.48186e+04 Temperature Pressure (bar) Constr. rmsd 2.97193e+02 7.36298e+01 1.93832e-04 DD step 14986499 load imb.: force 19.0% Step Time Lambda 14986500 299730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03641e+03 1.23078e+04 3.71235e+01 4.79457e+01 -9.13660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45391e+04 -1.53177e+04 -1.25794e+05 3.13073e+04 -9.44862e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 -7.78420e+01 2.02408e-04 DD step 14986999 load imb.: force 20.7% Step Time Lambda 14987000 299740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06727e+03 1.23809e+04 4.07238e+01 6.79554e+01 -9.15638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47219e+04 -1.53557e+04 -1.26085e+05 3.11991e+04 -9.48855e+04 Temperature Pressure (bar) Constr. rmsd 2.98434e+02 -3.54390e+01 1.96100e-04 DD step 14987499 load imb.: force 22.8% Step Time Lambda 14987500 299750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94622e+03 1.25145e+04 2.78638e+01 9.73544e+01 -9.15911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53788e+04 -1.53635e+04 -1.26747e+05 3.11982e+04 -9.55491e+04 Temperature Pressure (bar) Constr. rmsd 2.98426e+02 -1.00851e+01 1.97520e-04 DD step 14987999 load imb.: force 18.1% Step Time Lambda 14988000 299760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11461e+03 1.21116e+04 3.59293e+01 5.44868e+01 -9.13414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43924e+04 -1.52171e+04 -1.25634e+05 3.13666e+04 -9.42678e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 -8.94263e+01 2.02786e-04 DD step 14988499 load imb.: force 22.6% Step Time Lambda 14988500 299770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08955e+03 1.21611e+04 2.40102e+01 7.35203e+01 -9.12559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46715e+04 -1.53058e+04 -1.25885e+05 3.16119e+04 -9.42732e+04 Temperature Pressure (bar) Constr. rmsd 3.02383e+02 -4.91939e+01 2.05005e-04 DD step 14988999 load imb.: force 19.1% Step Time Lambda 14989000 299780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24245e+03 1.22137e+04 2.97563e+01 7.23082e+01 -9.11830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47628e+04 -1.52452e+04 -1.25633e+05 3.13891e+04 -9.42437e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 8.03794e+00 1.89340e-04 DD step 14989499 load imb.: force 20.0% Step Time Lambda 14989500 299790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17469e+03 1.23341e+04 3.09309e+01 6.05540e+01 -9.09172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45141e+04 -1.52595e+04 -1.25091e+05 3.16847e+04 -9.34058e+04 Temperature Pressure (bar) Constr. rmsd 3.03080e+02 4.49414e+01 2.03003e-04 DD step 14989999 load imb.: force 19.8% Step Time Lambda 14990000 299800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49080e+03 1.21904e+04 3.31813e+01 6.65737e+01 -9.09133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47121e+04 -1.53335e+04 -1.25178e+05 3.12181e+04 -9.39599e+04 Temperature Pressure (bar) Constr. rmsd 2.98616e+02 1.83046e+01 1.89253e-04 DD step 14990499 load imb.: force 22.8% Step Time Lambda 14990500 299810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90966e+03 1.22978e+04 6.07907e+01 6.16420e+01 -9.12107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46722e+04 -1.52207e+04 -1.25774e+05 3.13651e+04 -9.44087e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 -5.24942e+01 2.00959e-04 DD step 14990999 load imb.: force 21.8% Step Time Lambda 14991000 299820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17713e+03 1.21779e+04 2.44084e+01 5.08513e+01 -9.20016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45631e+04 -1.52336e+04 -1.26368e+05 3.19454e+04 -9.44226e+04 Temperature Pressure (bar) Constr. rmsd 3.05573e+02 6.05225e+01 1.95953e-04 DD step 14991499 load imb.: force 20.6% Step Time Lambda 14991500 299830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04879e+03 1.21748e+04 2.98007e+01 4.06001e+01 -9.14456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45244e+04 -1.51676e+04 -1.25844e+05 3.13304e+04 -9.45132e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 -4.37008e+01 2.01672e-04 DD step 14991999 load imb.: force 21.4% Step Time Lambda 14992000 299840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94937e+03 1.23267e+04 2.37316e+01 4.29410e+01 -9.12441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50716e+04 -1.53647e+04 -1.26338e+05 3.13978e+04 -9.49398e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 -1.32971e+02 2.09328e-04 DD step 14992499 load imb.: force 26.7% Step Time Lambda 14992500 299850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97460e+03 1.21622e+04 3.43454e+01 5.43717e+01 -9.11994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50721e+04 -1.52697e+04 -1.26316e+05 3.13713e+04 -9.49444e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 1.35495e+02 1.95702e-04 DD step 14992999 load imb.: force 16.5% Step Time Lambda 14993000 299860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09861e+03 1.23084e+04 3.95741e+01 4.99199e+01 -9.14730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47843e+04 -1.52191e+04 -1.25980e+05 3.16759e+04 -9.43040e+04 Temperature Pressure (bar) Constr. rmsd 3.02995e+02 8.56580e+01 1.89565e-04 DD step 14993499 load imb.: force 17.9% Step Time Lambda 14993500 299870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99028e+03 1.21308e+04 4.12512e+01 6.16203e+01 -9.06725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50530e+04 -1.52409e+04 -1.25743e+05 3.12698e+04 -9.44728e+04 Temperature Pressure (bar) Constr. rmsd 2.99110e+02 2.75167e+01 1.94222e-04 DD step 14993999 load imb.: force 18.9% Step Time Lambda 14994000 299880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14549e+03 1.20918e+04 2.45267e+01 7.26862e+01 -9.10484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45320e+04 -1.52411e+04 -1.25487e+05 3.09100e+04 -9.45770e+04 Temperature Pressure (bar) Constr. rmsd 2.95670e+02 3.78675e+01 1.97695e-04 DD step 14994499 load imb.: force 21.7% Step Time Lambda 14994500 299890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14819e+03 1.20654e+04 3.93203e+01 6.53240e+01 -9.13334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40682e+04 -1.51337e+04 -1.25217e+05 3.13862e+04 -9.38309e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 -7.25911e+01 1.93854e-04 DD step 14994999 load imb.: force 19.1% Step Time Lambda 14995000 299900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93729e+03 1.21243e+04 3.06781e+01 7.82335e+01 -9.17559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44142e+04 -1.50153e+04 -1.26015e+05 3.12647e+04 -9.47502e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 1.04805e+02 1.93612e-04 DD step 14995499 load imb.: force 21.7% Step Time Lambda 14995500 299910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15699e+03 1.21799e+04 2.95617e+01 6.55959e+01 -9.07579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53441e+04 -1.53199e+04 -1.25990e+05 3.12733e+04 -9.47165e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 2.91325e+01 1.97941e-04 DD step 14995999 load imb.: force 17.7% Step Time Lambda 14996000 299920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94617e+03 1.21024e+04 4.00278e+01 5.09761e+01 -9.08953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48310e+04 -1.53650e+04 -1.25952e+05 3.13505e+04 -9.46011e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 8.26997e+01 1.92366e-04 DD step 14996499 load imb.: force 20.2% Step Time Lambda 14996500 299930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05258e+03 1.21603e+04 2.04457e+01 5.64335e+01 -9.14325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49676e+04 -1.52379e+04 -1.26348e+05 3.13251e+04 -9.50231e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 6.82436e+00 2.08931e-04 DD step 14996999 load imb.: force 26.9% Step Time Lambda 14997000 299940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17779e+03 1.18373e+04 3.71330e+01 5.43385e+01 -9.11219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49752e+04 -1.53233e+04 -1.26314e+05 3.14713e+04 -9.48426e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 1.10849e+02 1.96385e-04 DD step 14997499 load imb.: force 20.2% Step Time Lambda 14997500 299950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99436e+03 1.24533e+04 3.74156e+01 6.16708e+01 -9.11787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53098e+04 -1.53242e+04 -1.26266e+05 3.09794e+04 -9.52865e+04 Temperature Pressure (bar) Constr. rmsd 2.96333e+02 6.91245e+00 2.01534e-04 DD step 14997999 load imb.: force 20.6% Step Time Lambda 14998000 299960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15634e+03 1.20865e+04 2.42781e+01 4.45236e+01 -9.11864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43422e+04 -1.52359e+04 -1.25453e+05 3.08390e+04 -9.46139e+04 Temperature Pressure (bar) Constr. rmsd 2.94991e+02 -3.22568e+01 2.08437e-04 DD step 14998499 load imb.: force 20.8% Step Time Lambda 14998500 299970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07680e+03 1.23569e+04 2.82303e+01 5.48442e+01 -9.16158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52213e+04 -1.55102e+04 -1.26831e+05 3.11978e+04 -9.56328e+04 Temperature Pressure (bar) Constr. rmsd 2.98422e+02 -8.99634e+00 1.99521e-04 DD step 14998999 load imb.: force 16.8% Step Time Lambda 14999000 299980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03473e+03 1.22949e+04 2.69441e+01 6.96619e+01 -9.13492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48498e+04 -1.52650e+04 -1.26038e+05 3.10045e+04 -9.50334e+04 Temperature Pressure (bar) Constr. rmsd 2.96573e+02 -1.96715e+01 1.95585e-04 DD step 14999499 load imb.: force 23.9% Step Time Lambda 14999500 299990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97970e+03 1.24083e+04 3.85359e+01 6.61840e+01 -9.09519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52710e+04 -1.53531e+04 -1.26083e+05 3.13221e+04 -9.47612e+04 Temperature Pressure (bar) Constr. rmsd 2.99611e+02 -1.19132e+02 1.92268e-04 DD step 14999999 load imb.: force 19.4% Step Time Lambda 15000000 300000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08837e+03 1.21991e+04 2.31127e+01 7.36442e+01 -9.16213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44967e+04 -1.51381e+04 -1.25872e+05 3.14513e+04 -9.44206e+04 Temperature Pressure (bar) Constr. rmsd 3.00847e+02 3.52563e+01 1.94778e-04 DD step 15000499 load imb.: force 20.6% Step Time Lambda 15000500 300010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22711e+03 1.22412e+04 3.40818e+01 6.11075e+01 -9.09723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50168e+04 -1.52302e+04 -1.25656e+05 3.14738e+04 -9.41820e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 2.60047e+01 2.05292e-04 DD step 15000999 load imb.: force 20.8% Step Time Lambda 15001000 300020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03356e+03 1.20744e+04 4.26357e+01 6.39197e+01 -9.09530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43410e+04 -1.51519e+04 -1.25231e+05 3.13907e+04 -9.38407e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 2.31266e+01 1.82238e-04 DD step 15001499 load imb.: force 17.9% Step Time Lambda 15001500 300030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91776e+03 1.20464e+04 2.34439e+01 5.94591e+01 -9.07096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48474e+04 -1.52597e+04 -1.25770e+05 3.16598e+04 -9.41099e+04 Temperature Pressure (bar) Constr. rmsd 3.02842e+02 1.06868e+02 1.98611e-04 DD step 15001999 load imb.: force 17.1% Step Time Lambda 15002000 300040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98448e+03 1.22697e+04 2.36445e+01 6.68256e+01 -9.16623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49759e+04 -1.52508e+04 -1.26544e+05 3.16317e+04 -9.49126e+04 Temperature Pressure (bar) Constr. rmsd 3.02573e+02 -1.32955e+01 2.01203e-04 DD step 15002499 load imb.: force 20.4% Step Time Lambda 15002500 300050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24265e+03 1.19287e+04 2.15758e+01 4.75042e+01 -9.09025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52404e+04 -1.53734e+04 -1.26276e+05 3.15099e+04 -9.47659e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 -3.53752e+01 1.90524e-04 DD step 15002999 load imb.: force 17.0% Step Time Lambda 15003000 300060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44984e+03 1.23824e+04 2.25906e+01 6.91480e+01 -9.13151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49515e+04 -1.55028e+04 -1.25845e+05 3.13012e+04 -9.45442e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 -7.19015e+01 1.92856e-04 DD step 15003499 load imb.: force 18.1% Step Time Lambda 15003500 300070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26389e+03 1.21628e+04 2.31397e+01 6.45651e+01 -9.14671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46645e+04 -1.52374e+04 -1.25855e+05 3.14098e+04 -9.44448e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 -4.66243e+01 1.91187e-04 DD step 15003999 load imb.: force 19.0% Step Time Lambda 15004000 300080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99207e+03 1.22261e+04 2.48966e+01 8.41705e+01 -9.07381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45563e+04 -1.52131e+04 -1.25180e+05 3.14851e+04 -9.36951e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 2.93912e+01 1.96298e-04 DD step 15004499 load imb.: force 19.6% Step Time Lambda 15004500 300090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04641e+03 1.21805e+04 2.06899e+01 4.13031e+01 -9.11138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49921e+04 -1.51317e+04 -1.25949e+05 3.19663e+04 -9.39824e+04 Temperature Pressure (bar) Constr. rmsd 3.05773e+02 2.86749e+01 2.03431e-04 DD step 15004999 load imb.: force 16.9% Step Time Lambda 15005000 300100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03275e+03 1.21749e+04 3.00542e+01 6.60252e+01 -9.10901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46101e+04 -1.50863e+04 -1.25483e+05 3.16218e+04 -9.38610e+04 Temperature Pressure (bar) Constr. rmsd 3.02478e+02 -1.58275e+01 2.11025e-04 DD step 15005499 load imb.: force 19.5% Step Time Lambda 15005500 300110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16693e+03 1.23287e+04 3.18144e+01 6.46727e+01 -9.14707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51842e+04 -1.52772e+04 -1.26340e+05 3.12645e+04 -9.50755e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 -1.06166e+01 2.00582e-04 DD step 15005999 load imb.: force 19.1% Step Time Lambda 15006000 300120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05780e+03 1.23635e+04 3.29404e+01 5.68331e+01 -9.10832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55245e+04 -1.53186e+04 -1.26415e+05 3.15243e+04 -9.48910e+04 Temperature Pressure (bar) Constr. rmsd 3.01545e+02 -6.82238e+01 1.91934e-04 DD step 15006499 load imb.: force 18.1% Step Time Lambda 15006500 300130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21218e+03 1.22910e+04 3.91909e+01 6.46819e+01 -9.12057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52272e+04 -1.54006e+04 -1.26226e+05 3.11394e+04 -9.50871e+04 Temperature Pressure (bar) Constr. rmsd 2.97863e+02 -3.78084e+01 1.92894e-04 DD step 15006999 load imb.: force 18.6% Step Time Lambda 15007000 300140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99638e+03 1.22795e+04 3.84223e+01 7.70613e+01 -9.09202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47008e+04 -1.52272e+04 -1.25457e+05 3.16865e+04 -9.37702e+04 Temperature Pressure (bar) Constr. rmsd 3.03097e+02 -3.48604e+01 2.00041e-04 DD step 15007499 load imb.: force 17.3% Step Time Lambda 15007500 300150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02726e+03 1.24458e+04 3.37634e+01 6.65645e+01 -9.11602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50278e+04 -1.52616e+04 -1.25876e+05 3.12575e+04 -9.46188e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 -8.73481e+00 1.93852e-04 DD step 15007999 load imb.: force 18.6% Step Time Lambda 15008000 300160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17633e+03 1.22778e+04 2.63904e+01 5.69304e+01 -9.13043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46437e+04 -1.52706e+04 -1.25681e+05 3.15760e+04 -9.41051e+04 Temperature Pressure (bar) Constr. rmsd 3.02040e+02 1.37708e+01 1.92639e-04 DD step 15008499 load imb.: force 16.4% Step Time Lambda 15008500 300170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11850e+03 1.21752e+04 3.14405e+01 6.90423e+01 -9.12752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48697e+04 -1.51742e+04 -1.25925e+05 3.10908e+04 -9.48342e+04 Temperature Pressure (bar) Constr. rmsd 2.97398e+02 5.21488e+01 2.02583e-04 DD step 15008999 load imb.: force 20.9% Step Time Lambda 15009000 300180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88956e+03 1.24192e+04 4.01423e+01 5.40440e+01 -9.10782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50173e+04 -1.52224e+04 -1.25915e+05 3.03484e+04 -9.55665e+04 Temperature Pressure (bar) Constr. rmsd 2.90297e+02 6.41921e+01 1.97284e-04 DD step 15009499 load imb.: force 17.7% Step Time Lambda 15009500 300190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27011e+03 1.23384e+04 4.23069e+01 7.28618e+01 -9.15771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45975e+04 -1.54510e+04 -1.25902e+05 3.14659e+04 -9.44359e+04 Temperature Pressure (bar) Constr. rmsd 3.00987e+02 -3.54067e+01 1.91398e-04 DD step 15009999 load imb.: force 19.0% Step Time Lambda 15010000 300200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16990e+03 1.22407e+04 3.00258e+01 7.88638e+01 -9.10279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53696e+04 -1.53453e+04 -1.26223e+05 3.16981e+04 -9.45254e+04 Temperature Pressure (bar) Constr. rmsd 3.03208e+02 -2.23199e+01 2.08361e-04 DD step 15010499 load imb.: force 19.3% Step Time Lambda 15010500 300210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18889e+03 1.22617e+04 3.24230e+01 5.71780e+01 -9.11516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47069e+04 -1.54132e+04 -1.25732e+05 3.13784e+04 -9.43531e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 -4.76161e+01 2.13523e-04 DD step 15010999 load imb.: force 22.8% Step Time Lambda 15011000 300220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10153e+03 1.22750e+04 4.14504e+01 5.30073e+01 -9.15491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42701e+04 -1.51470e+04 -1.25495e+05 3.14582e+04 -9.40371e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 -1.12033e+02 2.03273e-04 DD step 15011499 load imb.: force 19.6% Step Time Lambda 15011500 300230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94563e+03 1.23304e+04 3.04746e+01 5.72456e+01 -9.05020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51680e+04 -1.52973e+04 -1.25604e+05 3.11963e+04 -9.44072e+04 Temperature Pressure (bar) Constr. rmsd 2.98408e+02 3.64275e+01 1.94242e-04 DD step 15011999 load imb.: force 19.6% Step Time Lambda 15012000 300240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12210e+03 1.25399e+04 4.07607e+01 6.77449e+01 -9.14766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49603e+04 -1.53391e+04 -1.26005e+05 3.17851e+04 -9.42204e+04 Temperature Pressure (bar) Constr. rmsd 3.04040e+02 6.91033e+00 2.05852e-04 DD step 15012499 load imb.: force 20.0% Step Time Lambda 15012500 300250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96067e+03 1.20898e+04 3.64758e+01 7.38817e+01 -9.08871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45491e+04 -1.52597e+04 -1.25535e+05 3.17499e+04 -9.37852e+04 Temperature Pressure (bar) Constr. rmsd 3.03703e+02 -7.09863e+01 1.90390e-04 DD step 15012999 load imb.: force 19.0% Step Time Lambda 15013000 300260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12300e+03 1.20970e+04 3.60196e+01 6.21532e+01 -9.11034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41656e+04 -1.51679e+04 -1.25119e+05 3.08812e+04 -9.42376e+04 Temperature Pressure (bar) Constr. rmsd 2.95394e+02 -3.04530e+01 1.89156e-04 DD step 15013499 load imb.: force 19.4% Step Time Lambda 15013500 300270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96295e+03 1.21401e+04 2.93578e+01 6.00411e+01 -9.13967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49534e+04 -1.52531e+04 -1.26411e+05 3.14831e+04 -9.49275e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 3.16995e+00 2.06562e-04 DD step 15013999 load imb.: force 18.7% Step Time Lambda 15014000 300280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17233e+03 1.24786e+04 3.80220e+01 7.19501e+01 -9.07223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52463e+04 -1.54431e+04 -1.25651e+05 3.16956e+04 -9.39552e+04 Temperature Pressure (bar) Constr. rmsd 3.03184e+02 9.80872e+01 2.08825e-04 DD step 15014499 load imb.: force 18.6% Step Time Lambda 15014500 300290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98358e+03 1.22958e+04 3.30476e+01 6.88872e+01 -9.14765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45478e+04 -1.52487e+04 -1.25892e+05 3.17032e+04 -9.41885e+04 Temperature Pressure (bar) Constr. rmsd 3.03257e+02 5.11479e+01 2.07802e-04 DD step 15014999 load imb.: force 17.6% Step Time Lambda 15015000 300300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25896e+03 1.22194e+04 3.55733e+01 7.53190e+01 -9.09383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50428e+04 -1.53088e+04 -1.25701e+05 3.11728e+04 -9.45278e+04 Temperature Pressure (bar) Constr. rmsd 2.98183e+02 1.77020e+01 2.01535e-04 DD step 15015499 load imb.: force 17.9% Step Time Lambda 15015500 300310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02677e+03 1.21743e+04 3.00822e+01 5.85240e+01 -9.11395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47973e+04 -1.53247e+04 -1.25972e+05 3.15050e+04 -9.44667e+04 Temperature Pressure (bar) Constr. rmsd 3.01361e+02 2.67902e+01 1.97487e-04 DD step 15015999 load imb.: force 18.9% Step Time Lambda 15016000 300320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16452e+03 1.21641e+04 3.52071e+01 7.37398e+01 -9.12539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51000e+04 -1.51656e+04 -1.26082e+05 3.11772e+04 -9.49048e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 4.76524e+01 1.96351e-04 DD step 15016499 load imb.: force 18.0% Step Time Lambda 15016500 300330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28022e+03 1.22619e+04 3.13272e+01 5.19214e+01 -9.18035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50425e+04 -1.54266e+04 -1.26647e+05 3.08699e+04 -9.57774e+04 Temperature Pressure (bar) Constr. rmsd 2.95285e+02 -6.07603e+00 1.93543e-04 DD step 15016999 load imb.: force 19.9% Step Time Lambda 15017000 300340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15651e+03 1.23789e+04 5.41085e+01 7.62356e+01 -9.13568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49915e+04 -1.54847e+04 -1.26167e+05 3.14596e+04 -9.47078e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 -1.09609e+01 1.95199e-04 DD step 15017499 load imb.: force 18.0% Step Time Lambda 15017500 300350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05943e+03 1.23665e+04 3.89756e+01 6.85335e+01 -9.14035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49833e+04 -1.52772e+04 -1.26131e+05 3.14238e+04 -9.47068e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 1.27470e+01 1.86293e-04 DD step 15017999 load imb.: force 21.4% Step Time Lambda 15018000 300360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95998e+03 1.24553e+04 4.22210e+01 5.26881e+01 -9.11442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47505e+04 -1.52718e+04 -1.25656e+05 3.17412e+04 -9.39151e+04 Temperature Pressure (bar) Constr. rmsd 3.03620e+02 -1.66306e+01 1.93428e-04 DD step 15018499 load imb.: force 19.5% Step Time Lambda 15018500 300370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10297e+03 1.22524e+04 3.49517e+01 6.74330e+01 -9.09982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46827e+04 -1.53366e+04 -1.25560e+05 3.17328e+04 -9.38271e+04 Temperature Pressure (bar) Constr. rmsd 3.03540e+02 -1.95747e+01 1.95167e-04 DD step 15018999 load imb.: force 18.0% Step Time Lambda 15019000 300380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00639e+03 1.21728e+04 2.83311e+01 7.48604e+01 -9.15834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46339e+04 -1.51752e+04 -1.26110e+05 3.11327e+04 -9.49775e+04 Temperature Pressure (bar) Constr. rmsd 2.97799e+02 3.16520e+01 1.85746e-04 DD step 15019499 load imb.: force 19.1% Step Time Lambda 15019500 300390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98281e+03 1.20495e+04 2.89836e+01 7.40572e+01 -9.15909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45255e+04 -1.51639e+04 -1.26145e+05 3.13287e+04 -9.48163e+04 Temperature Pressure (bar) Constr. rmsd 2.99674e+02 7.03584e+01 1.89350e-04 DD step 15019999 load imb.: force 18.3% Step Time Lambda 15020000 300400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17934e+03 1.22838e+04 4.21281e+01 6.54757e+01 -9.14453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54451e+04 -1.52743e+04 -1.26594e+05 3.11989e+04 -9.53950e+04 Temperature Pressure (bar) Constr. rmsd 2.98433e+02 -4.55488e+01 1.90991e-04 DD step 15020499 load imb.: force 18.6% Step Time Lambda 15020500 300410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96297e+03 1.24458e+04 3.21201e+01 5.34785e+01 -9.06152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.61065e+04 -1.53542e+04 -1.26582e+05 3.12348e+04 -9.53468e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 5.30241e+00 1.95977e-04 DD step 15020999 load imb.: force 20.4% Step Time Lambda 15021000 300420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17274e+03 1.20781e+04 2.51339e+01 6.39161e+01 -9.12375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47746e+04 -1.52558e+04 -1.25928e+05 3.13663e+04 -9.45618e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 6.55253e+00 1.90226e-04 DD step 15021499 load imb.: force 20.0% Step Time Lambda 15021500 300430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03403e+03 1.22924e+04 3.09984e+01 5.82156e+01 -9.07022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52703e+04 -1.53153e+04 -1.25872e+05 3.18459e+04 -9.40263e+04 Temperature Pressure (bar) Constr. rmsd 3.04621e+02 1.17897e+02 1.98512e-04 DD step 15021999 load imb.: force 21.1% Step Time Lambda 15022000 300440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04873e+03 1.21772e+04 3.35220e+01 6.92743e+01 -9.12357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50609e+04 -1.50628e+04 -1.26031e+05 3.16433e+04 -9.43873e+04 Temperature Pressure (bar) Constr. rmsd 3.02683e+02 -1.07594e+01 1.92057e-04 DD step 15022499 load imb.: force 17.7% Step Time Lambda 15022500 300450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11110e+03 1.23022e+04 2.99264e+01 8.59516e+01 -9.12123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50918e+04 -1.53433e+04 -1.26118e+05 3.15819e+04 -9.45362e+04 Temperature Pressure (bar) Constr. rmsd 3.02097e+02 4.37932e+01 2.02714e-04 DD step 15022999 load imb.: force 19.8% Step Time Lambda 15023000 300460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04185e+03 1.23261e+04 2.77783e+01 8.27920e+01 -9.10391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50594e+04 -1.53531e+04 -1.25973e+05 3.17633e+04 -9.42099e+04 Temperature Pressure (bar) Constr. rmsd 3.03831e+02 1.04070e+01 2.09847e-04 DD step 15023499 load imb.: force 21.2% Step Time Lambda 15023500 300470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94575e+03 1.22775e+04 2.71679e+01 6.18828e+01 -9.18879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47484e+04 -1.52041e+04 -1.26528e+05 3.22428e+04 -9.42853e+04 Temperature Pressure (bar) Constr. rmsd 3.08418e+02 -8.44032e+01 2.10493e-04 DD step 15023999 load imb.: force 18.6% Step Time Lambda 15024000 300480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19970e+03 1.25294e+04 3.69578e+01 6.50309e+01 -9.06196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58902e+04 -1.54058e+04 -1.26084e+05 3.17354e+04 -9.43491e+04 Temperature Pressure (bar) Constr. rmsd 3.03564e+02 -7.79374e+01 1.87984e-04 DD step 15024499 load imb.: force 21.2% Step Time Lambda 15024500 300490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19085e+03 1.24462e+04 1.92695e+01 7.54673e+01 -9.15855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47882e+04 -1.53468e+04 -1.25989e+05 3.13347e+04 -9.46541e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 2.68136e+01 2.01475e-04 DD step 15024999 load imb.: force 19.5% Step Time Lambda 15025000 300500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05947e+03 1.23176e+04 2.55759e+01 6.04485e+01 -9.11039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49444e+04 -1.52899e+04 -1.25875e+05 3.12393e+04 -9.46358e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 1.74608e+01 1.98182e-04 DD step 15025499 load imb.: force 19.8% Step Time Lambda 15025500 300510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94105e+03 1.22321e+04 2.88969e+01 5.24256e+01 -9.08788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44622e+04 -1.52316e+04 -1.25318e+05 3.11810e+04 -9.41372e+04 Temperature Pressure (bar) Constr. rmsd 2.98261e+02 -6.45068e+01 1.94153e-04 DD step 15025999 load imb.: force 19.3% Step Time Lambda 15026000 300520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99685e+03 1.26172e+04 3.90041e+01 5.52816e+01 -9.12421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52946e+04 -1.54084e+04 -1.26237e+05 3.17494e+04 -9.44874e+04 Temperature Pressure (bar) Constr. rmsd 3.03699e+02 2.67763e+01 2.01187e-04 DD step 15026499 load imb.: force 17.9% Step Time Lambda 15026500 300530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02265e+03 1.21644e+04 3.15921e+01 5.57942e+01 -9.06341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49660e+04 -1.53460e+04 -1.25672e+05 3.11353e+04 -9.45364e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 9.99462e+01 1.88926e-04 DD step 15026999 load imb.: force 21.2% Step Time Lambda 15027000 300540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21569e+03 1.23617e+04 2.03066e+01 6.38133e+01 -9.15210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48263e+04 -1.53807e+04 -1.26066e+05 3.12152e+04 -9.48512e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 5.56352e+01 2.03139e-04 DD step 15027499 load imb.: force 17.3% Step Time Lambda 15027500 300550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18136e+03 1.23599e+04 4.08306e+01 5.82105e+01 -9.07722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53221e+04 -1.55027e+04 -1.25957e+05 3.11801e+04 -9.47766e+04 Temperature Pressure (bar) Constr. rmsd 2.98253e+02 -1.10149e+02 2.17935e-04 DD step 15027999 load imb.: force 18.3% Step Time Lambda 15028000 300560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09589e+03 1.24336e+04 3.03683e+01 8.44020e+01 -9.09341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51096e+04 -1.53649e+04 -1.25764e+05 3.14264e+04 -9.43380e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 2.44981e+01 1.91333e-04 DD step 15028499 load imb.: force 20.4% Step Time Lambda 15028500 300570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22563e+03 1.20522e+04 2.34984e+01 6.48872e+01 -9.07484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47520e+04 -1.52342e+04 -1.25368e+05 3.12868e+04 -9.40816e+04 Temperature Pressure (bar) Constr. rmsd 2.99273e+02 -4.64531e+01 1.93805e-04 DD step 15028999 load imb.: force 19.6% Step Time Lambda 15029000 300580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84283e+03 1.22739e+04 2.25558e+01 8.96799e+01 -9.13971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47998e+04 -1.51662e+04 -1.26134e+05 3.15275e+04 -9.46065e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 -1.46531e+00 1.88937e-04 DD step 15029499 load imb.: force 21.6% Step Time Lambda 15029500 300590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08082e+03 1.21476e+04 2.26873e+01 5.50871e+01 -9.17224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49170e+04 -1.52759e+04 -1.26609e+05 3.15192e+04 -9.50899e+04 Temperature Pressure (bar) Constr. rmsd 3.01497e+02 -1.15165e+02 1.95755e-04 DD step 15029999 load imb.: force 21.4% Step Time Lambda 15030000 300600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03090e+03 1.24468e+04 2.56752e+01 5.87346e+01 -9.13022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49444e+04 -1.52379e+04 -1.25922e+05 3.11519e+04 -9.47705e+04 Temperature Pressure (bar) Constr. rmsd 2.97983e+02 -1.25232e+02 1.92750e-04 DD step 15030499 load imb.: force 19.1% Step Time Lambda 15030500 300610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03830e+03 1.22545e+04 3.84227e+01 5.46401e+01 -9.06670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50024e+04 -1.52197e+04 -1.25503e+05 3.12015e+04 -9.43016e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 -1.28570e+01 1.94087e-04 DD step 15030999 load imb.: force 19.4% Step Time Lambda 15031000 300620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92133e+03 1.24121e+04 2.35438e+01 6.34753e+01 -9.10259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49101e+04 -1.52321e+04 -1.25748e+05 3.13836e+04 -9.43640e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 -4.34953e+01 2.02680e-04 DD step 15031499 load imb.: force 17.0% Step Time Lambda 15031500 300630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13497e+03 1.21498e+04 3.15273e+01 7.37709e+01 -9.08791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47192e+04 -1.52577e+04 -1.25466e+05 3.12172e+04 -9.42486e+04 Temperature Pressure (bar) Constr. rmsd 2.98608e+02 1.25300e+00 1.95442e-04 DD step 15031999 load imb.: force 18.1% Step Time Lambda 15032000 300640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29980e+03 1.24136e+04 3.61887e+01 5.52367e+01 -9.09676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54610e+04 -1.52501e+04 -1.25874e+05 3.14847e+04 -9.43893e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 5.79155e+01 2.00150e-04 DD step 15032499 load imb.: force 17.2% Step Time Lambda 15032500 300650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33601e+03 1.23133e+04 2.61609e+01 5.59687e+01 -9.06831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48641e+04 -1.51992e+04 -1.25015e+05 3.14752e+04 -9.35399e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 3.35918e+01 2.04795e-04 DD step 15032999 load imb.: force 22.7% Step Time Lambda 15033000 300660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94096e+03 1.21537e+04 4.16806e+01 6.02626e+01 -9.10222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50502e+04 -1.52442e+04 -1.26120e+05 3.12135e+04 -9.49065e+04 Temperature Pressure (bar) Constr. rmsd 2.98573e+02 1.36560e+01 1.94890e-04 DD step 15033499 load imb.: force 17.4% Step Time Lambda 15033500 300670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98731e+03 1.22380e+04 4.19133e+01 6.32134e+01 -9.08349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47811e+04 -1.52049e+04 -1.25490e+05 3.15865e+04 -9.39039e+04 Temperature Pressure (bar) Constr. rmsd 3.02140e+02 7.20661e+00 1.98200e-04 DD step 15033999 load imb.: force 20.4% Step Time Lambda 15034000 300680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01162e+03 1.22632e+04 3.69944e+01 6.31104e+01 -9.12588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49368e+04 -1.52607e+04 -1.26081e+05 3.14289e+04 -9.46526e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 6.82820e-01 1.99024e-04 DD step 15034499 load imb.: force 16.7% Step Time Lambda 15034500 300690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02450e+03 1.22434e+04 3.96272e+01 5.95878e+01 -9.04807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49574e+04 -1.52129e+04 -1.25284e+05 3.13909e+04 -9.38929e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 5.25154e+01 2.00959e-04 DD step 15034999 load imb.: force 18.8% Step Time Lambda 15035000 300700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15053e+03 1.23869e+04 3.29117e+01 5.78440e+01 -9.11760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50796e+04 -1.54390e+04 -1.26066e+05 3.16735e+04 -9.43929e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 -1.30369e+01 1.85340e-04 DD step 15035499 load imb.: force 19.0% Step Time Lambda 15035500 300710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01518e+03 1.22979e+04 4.95439e+01 5.58593e+01 -9.12857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48186e+04 -1.50806e+04 -1.25766e+05 3.15620e+04 -9.42045e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 -1.08339e+01 1.96056e-04 DD step 15035999 load imb.: force 23.9% Step Time Lambda 15036000 300720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12970e+03 1.22151e+04 5.11580e+01 5.52762e+01 -9.15748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51723e+04 -1.53284e+04 -1.26624e+05 3.17774e+04 -9.48470e+04 Temperature Pressure (bar) Constr. rmsd 3.03966e+02 3.24535e+01 2.01408e-04 DD step 15036499 load imb.: force 19.0% Step Time Lambda 15036500 300730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11672e+03 1.21966e+04 3.16423e+01 6.74042e+01 -9.12972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52671e+04 -1.52899e+04 -1.26442e+05 3.12395e+04 -9.52023e+04 Temperature Pressure (bar) Constr. rmsd 2.98821e+02 1.58342e+01 1.89582e-04 DD step 15036999 load imb.: force 21.0% Step Time Lambda 15037000 300740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97100e+03 1.21329e+04 3.15552e+01 6.86465e+01 -9.10503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53473e+04 -1.51910e+04 -1.26385e+05 3.11183e+04 -9.52662e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 7.52838e+01 1.91527e-04 DD step 15037499 load imb.: force 22.1% Step Time Lambda 15037500 300750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01858e+03 1.22482e+04 3.70590e+01 5.79656e+01 -9.10666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51302e+04 -1.54062e+04 -1.26241e+05 3.15691e+04 -9.46721e+04 Temperature Pressure (bar) Constr. rmsd 3.01974e+02 -6.14670e+01 2.01833e-04 DD step 15037999 load imb.: force 18.9% Step Time Lambda 15038000 300760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97638e+03 1.21738e+04 3.87631e+01 6.96633e+01 -9.13389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43901e+04 -1.52258e+04 -1.25696e+05 3.16189e+04 -9.40775e+04 Temperature Pressure (bar) Constr. rmsd 3.02450e+02 -6.44228e+01 2.01880e-04 DD step 15038499 load imb.: force 24.5% Step Time Lambda 15038500 300770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13370e+03 1.22511e+04 3.60400e+01 7.94671e+01 -9.11058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47895e+04 -1.52806e+04 -1.25676e+05 3.11153e+04 -9.45602e+04 Temperature Pressure (bar) Constr. rmsd 2.97633e+02 6.70211e+01 1.92818e-04 DD step 15038999 load imb.: force 17.4% Step Time Lambda 15039000 300780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92761e+03 1.21330e+04 5.65021e+01 4.59294e+01 -9.13338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50467e+04 -1.51148e+04 -1.26332e+05 3.11144e+04 -9.52178e+04 Temperature Pressure (bar) Constr. rmsd 2.97624e+02 4.35818e+01 1.96320e-04 DD step 15039499 load imb.: force 17.7% Step Time Lambda 15039500 300790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14646e+03 1.23713e+04 4.26531e+01 4.64433e+01 -9.12928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51733e+04 -1.54121e+04 -1.26271e+05 3.14572e+04 -9.48141e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 1.11829e+02 1.97136e-04 DD step 15039999 load imb.: force 19.1% Step Time Lambda 15040000 300800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83430e+03 1.23175e+04 3.92174e+01 8.37563e+01 -9.12266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47086e+04 -1.50598e+04 -1.25720e+05 3.16380e+04 -9.40822e+04 Temperature Pressure (bar) Constr. rmsd 3.02633e+02 1.44510e+02 2.00956e-04 DD step 15040499 load imb.: force 23.9% Step Time Lambda 15040500 300810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08757e+03 1.24860e+04 3.43141e+01 7.02269e+01 -9.06213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53187e+04 -1.54175e+04 -1.25679e+05 3.18040e+04 -9.38755e+04 Temperature Pressure (bar) Constr. rmsd 3.04220e+02 1.87219e+01 2.17845e-04 DD step 15040999 load imb.: force 19.2% Step Time Lambda 15041000 300820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93621e+03 1.21279e+04 2.91859e+01 7.08858e+01 -9.03643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48610e+04 -1.53084e+04 -1.25370e+05 3.14546e+04 -9.39150e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 6.08421e+00 1.94705e-04 DD step 15041499 load imb.: force 19.7% Step Time Lambda 15041500 300830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07588e+03 1.22906e+04 4.87612e+01 6.29145e+01 -9.07495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46163e+04 -1.51178e+04 -1.25006e+05 3.18559e+04 -9.31497e+04 Temperature Pressure (bar) Constr. rmsd 3.04717e+02 1.03214e+01 1.96131e-04 DD step 15041999 load imb.: force 20.4% Step Time Lambda 15042000 300840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97257e+03 1.24710e+04 3.72989e+01 4.06214e+01 -9.13665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47144e+04 -1.53287e+04 -1.25888e+05 3.11372e+04 -9.47510e+04 Temperature Pressure (bar) Constr. rmsd 2.97842e+02 -2.34288e+01 1.92481e-04 DD step 15042499 load imb.: force 21.1% Step Time Lambda 15042500 300850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06869e+03 1.22105e+04 4.51249e+01 8.25652e+01 -9.07484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41204e+04 -1.51389e+04 -1.24601e+05 3.11846e+04 -9.34162e+04 Temperature Pressure (bar) Constr. rmsd 2.98296e+02 -9.26553e+01 1.92804e-04 DD step 15042999 load imb.: force 20.3% Step Time Lambda 15043000 300860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05716e+03 1.23539e+04 4.02253e+01 7.06129e+01 -9.10997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55375e+04 -1.54109e+04 -1.26526e+05 3.18168e+04 -9.47095e+04 Temperature Pressure (bar) Constr. rmsd 3.04343e+02 3.10390e+01 2.04723e-04 DD step 15043499 load imb.: force 17.8% Step Time Lambda 15043500 300870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93970e+03 1.23485e+04 3.61802e+01 6.00845e+01 -9.07713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57011e+04 -1.52045e+04 -1.26293e+05 3.16721e+04 -9.46204e+04 Temperature Pressure (bar) Constr. rmsd 3.02959e+02 -5.03278e+00 1.98708e-04 DD step 15043999 load imb.: force 23.5% Step Time Lambda 15044000 300880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11615e+03 1.22204e+04 3.12642e+01 7.24973e+01 -9.13087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48472e+04 -1.53329e+04 -1.26049e+05 3.12692e+04 -9.47794e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 -1.34125e+01 1.90209e-04 DD step 15044499 load imb.: force 19.6% Step Time Lambda 15044500 300890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13090e+03 1.22614e+04 2.99391e+01 5.67973e+01 -9.10857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48257e+04 -1.53753e+04 -1.25808e+05 3.16892e+04 -9.41185e+04 Temperature Pressure (bar) Constr. rmsd 3.03122e+02 6.69201e+01 2.05061e-04 DD step 15044999 load imb.: force 17.9% Step Time Lambda 15045000 300900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03519e+03 1.22639e+04 2.74393e+01 6.40594e+01 -9.14828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46625e+04 -1.52502e+04 -1.26005e+05 3.13832e+04 -9.46217e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 -3.48904e+01 1.88452e-04 DD step 15045499 load imb.: force 23.0% Step Time Lambda 15045500 300910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10356e+03 1.21121e+04 6.37074e+01 6.49260e+01 -9.12973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49004e+04 -1.53206e+04 -1.26174e+05 3.12494e+04 -9.49247e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 -2.52993e+01 1.85116e-04 DD step 15045999 load imb.: force 20.2% Step Time Lambda 15046000 300920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11544e+03 1.22879e+04 2.45656e+01 8.18520e+01 -9.08340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48538e+04 -1.53528e+04 -1.25531e+05 3.13482e+04 -9.41827e+04 Temperature Pressure (bar) Constr. rmsd 2.99861e+02 3.31282e+01 1.97680e-04 DD step 15046499 load imb.: force 18.3% Step Time Lambda 15046500 300930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96387e+03 1.21054e+04 3.01668e+01 7.12536e+01 -9.10730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43726e+04 -1.52025e+04 -1.25477e+05 3.14172e+04 -9.40602e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 -3.20112e+00 1.92243e-04 DD step 15046999 load imb.: force 22.4% Step Time Lambda 15047000 300940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14997e+03 1.21490e+04 3.14881e+01 7.73086e+01 -9.11472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47859e+04 -1.52419e+04 -1.25767e+05 3.12649e+04 -9.45023e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 2.44615e+01 1.91667e-04 DD step 15047499 load imb.: force 18.6% Step Time Lambda 15047500 300950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22529e+03 1.22917e+04 2.83103e+01 6.06714e+01 -9.15988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45527e+04 -1.52605e+04 -1.25806e+05 3.09942e+04 -9.48118e+04 Temperature Pressure (bar) Constr. rmsd 2.96475e+02 -3.94261e+01 1.90042e-04 DD step 15047999 load imb.: force 24.8% Step Time Lambda 15048000 300960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11957e+03 1.22641e+04 3.62836e+01 6.21584e+01 -9.11092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44826e+04 -1.52342e+04 -1.25344e+05 3.16369e+04 -9.37070e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 2.90434e+01 2.00200e-04 DD step 15048499 load imb.: force 17.9% Step Time Lambda 15048500 300970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96063e+03 1.23605e+04 6.25741e+01 6.39304e+01 -9.15151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.53053e+04 -1.26135e+05 3.10727e+04 -9.50620e+04 Temperature Pressure (bar) Constr. rmsd 2.97225e+02 -9.84041e+01 1.88545e-04 DD step 15048999 load imb.: force 19.1% Step Time Lambda 15049000 300980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31479e+03 1.22581e+04 3.57216e+01 6.35467e+01 -9.10635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45297e+04 -1.53100e+04 -1.25231e+05 3.12802e+04 -9.39509e+04 Temperature Pressure (bar) Constr. rmsd 2.99210e+02 -5.81651e+01 1.93279e-04 DD step 15049499 load imb.: force 21.0% Step Time Lambda 15049500 300990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98233e+03 1.22494e+04 3.22379e+01 7.76175e+01 -9.17876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42276e+04 -1.52922e+04 -1.25966e+05 3.20419e+04 -9.39239e+04 Temperature Pressure (bar) Constr. rmsd 3.06496e+02 -5.57839e+01 2.12157e-04 DD step 15049999 load imb.: force 18.3% Step Time Lambda 15050000 301000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91889e+03 1.23745e+04 4.26638e+01 4.71102e+01 -9.06651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50113e+04 -1.52332e+04 -1.25526e+05 3.07839e+04 -9.47425e+04 Temperature Pressure (bar) Constr. rmsd 2.94463e+02 5.94659e+01 1.91306e-04 DD step 15050499 load imb.: force 18.1% Step Time Lambda 15050500 301010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04924e+03 1.22416e+04 4.83191e+01 4.47578e+01 -9.10741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51016e+04 -1.53487e+04 -1.26140e+05 3.11961e+04 -9.49444e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 -1.04786e+01 1.93034e-04 DD step 15050999 load imb.: force 18.5% Step Time Lambda 15051000 301020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06322e+03 1.22824e+04 4.05349e+01 6.42860e+01 -9.08823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48925e+04 -1.53240e+04 -1.25648e+05 3.12105e+04 -9.44378e+04 Temperature Pressure (bar) Constr. rmsd 2.98544e+02 -1.64974e+01 1.91952e-04 DD step 15051499 load imb.: force 18.3% Step Time Lambda 15051500 301030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03253e+03 1.22631e+04 3.21254e+01 9.01394e+01 -9.12028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46655e+04 -1.52976e+04 -1.25748e+05 3.17797e+04 -9.39683e+04 Temperature Pressure (bar) Constr. rmsd 3.03988e+02 1.54074e+01 1.96610e-04 DD step 15051999 load imb.: force 18.1% Step Time Lambda 15052000 301040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93371e+03 1.23278e+04 2.84324e+01 8.52798e+01 -9.10962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45401e+04 -1.52147e+04 -1.25476e+05 3.13195e+04 -9.41563e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 2.37342e+01 2.03667e-04 DD step 15052499 load imb.: force 17.8% Step Time Lambda 15052500 301050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00546e+03 1.23215e+04 3.44638e+01 6.79690e+01 -9.08655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46365e+04 -1.53407e+04 -1.25413e+05 3.15121e+04 -9.39013e+04 Temperature Pressure (bar) Constr. rmsd 3.01429e+02 2.27165e+01 2.11122e-04 DD step 15052999 load imb.: force 21.2% Step Time Lambda 15053000 301060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21025e+03 1.21908e+04 3.44862e+01 6.23944e+01 -9.16271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45145e+04 -1.53563e+04 -1.26000e+05 3.14724e+04 -9.45275e+04 Temperature Pressure (bar) Constr. rmsd 3.01049e+02 4.15785e+00 1.97366e-04 DD step 15053499 load imb.: force 18.7% Step Time Lambda 15053500 301070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20930e+03 1.20053e+04 2.53652e+01 5.34511e+01 -9.09447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42065e+04 -1.52504e+04 -1.25108e+05 3.08540e+04 -9.42542e+04 Temperature Pressure (bar) Constr. rmsd 2.95133e+02 -1.30514e+02 1.88775e-04 DD step 15053999 load imb.: force 21.1% Step Time Lambda 15054000 301080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19311e+03 1.24088e+04 4.21210e+01 4.83715e+01 -9.08270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51645e+04 -1.55249e+04 -1.25824e+05 3.05750e+04 -9.52490e+04 Temperature Pressure (bar) Constr. rmsd 2.92465e+02 -8.09954e+01 1.83316e-04 DD step 15054499 load imb.: force 19.3% Step Time Lambda 15054500 301090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09095e+03 1.21366e+04 2.86832e+01 7.24161e+01 -9.10907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44831e+04 -1.52164e+04 -1.25461e+05 3.20965e+04 -9.33650e+04 Temperature Pressure (bar) Constr. rmsd 3.07019e+02 -9.52597e+01 1.94461e-04 DD step 15054999 load imb.: force 21.5% Step Time Lambda 15055000 301100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15277e+03 1.21304e+04 3.09096e+01 5.64870e+01 -9.12717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49825e+04 -1.52074e+04 -1.26091e+05 3.07716e+04 -9.53194e+04 Temperature Pressure (bar) Constr. rmsd 2.94345e+02 5.71114e+01 1.99395e-04 DD step 15055499 load imb.: force 21.9% Step Time Lambda 15055500 301110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92419e+03 1.23009e+04 2.83926e+01 5.45247e+01 -9.08556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48075e+04 -1.53168e+04 -1.25672e+05 3.16572e+04 -9.40145e+04 Temperature Pressure (bar) Constr. rmsd 3.02817e+02 -3.13709e+01 2.02385e-04 DD step 15055999 load imb.: force 20.7% Step Time Lambda 15056000 301120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21450e+03 1.22260e+04 3.38654e+01 6.68194e+01 -9.15861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39036e+04 -1.52064e+04 -1.25155e+05 3.12745e+04 -9.38804e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 -5.48703e+01 1.97655e-04 DD step 15056499 load imb.: force 25.6% Step Time Lambda 15056500 301130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17566e+03 1.24127e+04 5.59404e+01 5.54217e+01 -9.19006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48982e+04 -1.54834e+04 -1.26582e+05 3.11827e+04 -9.53997e+04 Temperature Pressure (bar) Constr. rmsd 2.98277e+02 3.77765e+01 2.04651e-04 DD step 15056999 load imb.: force 19.8% Step Time Lambda 15057000 301140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13879e+03 1.22522e+04 4.91465e+01 6.57921e+01 -9.15971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50994e+04 -1.52473e+04 -1.26438e+05 3.13606e+04 -9.50773e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 -5.83616e+01 2.00944e-04 DD step 15057499 load imb.: force 19.4% Step Time Lambda 15057500 301150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21361e+03 1.22229e+04 4.36902e+01 8.36750e+01 -9.15101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48003e+04 -1.53102e+04 -1.26057e+05 3.12877e+04 -9.47690e+04 Temperature Pressure (bar) Constr. rmsd 2.99282e+02 1.75020e+01 2.02772e-04 DD step 15057999 load imb.: force 16.7% Step Time Lambda 15058000 301160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04689e+03 1.21206e+04 3.71059e+01 5.34526e+01 -9.14458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47849e+04 -1.52275e+04 -1.26200e+05 3.13536e+04 -9.48465e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 8.27061e+01 1.94419e-04 DD step 15058499 load imb.: force 19.9% Step Time Lambda 15058500 301170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06706e+03 1.24632e+04 4.86940e+01 4.95976e+01 -9.13132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55565e+04 -1.53974e+04 -1.26639e+05 3.14498e+04 -9.51888e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 5.77002e+01 1.93763e-04 DD step 15058999 load imb.: force 21.1% Step Time Lambda 15059000 301180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88131e+03 1.20695e+04 5.12047e+01 5.57734e+01 -9.16185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44404e+04 -1.51551e+04 -1.26156e+05 3.15539e+04 -9.46024e+04 Temperature Pressure (bar) Constr. rmsd 3.01828e+02 4.17372e+01 1.87224e-04 DD step 15059499 load imb.: force 16.0% Step Time Lambda 15059500 301190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85419e+03 1.21167e+04 3.44335e+01 6.38239e+01 -9.07961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44920e+04 -1.52267e+04 -1.25446e+05 3.08102e+04 -9.46355e+04 Temperature Pressure (bar) Constr. rmsd 2.94714e+02 -1.06456e+02 1.94981e-04 DD step 15059999 load imb.: force 21.5% Step Time Lambda 15060000 301200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20312e+03 1.23144e+04 3.04282e+01 4.46141e+01 -9.08288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43801e+04 -1.52918e+04 -1.24908e+05 3.14644e+04 -9.34437e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 -1.01616e+02 1.98701e-04 DD step 15060499 load imb.: force 18.0% Step Time Lambda 15060500 301210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06176e+03 1.21608e+04 1.96288e+01 6.61298e+01 -9.10210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47944e+04 -1.52914e+04 -1.25798e+05 3.09618e+04 -9.48366e+04 Temperature Pressure (bar) Constr. rmsd 2.96165e+02 -8.81075e+00 2.09433e-04 DD step 15060999 load imb.: force 20.6% Step Time Lambda 15061000 301220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14100e+03 1.22100e+04 3.90951e+01 5.92890e+01 -9.13427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50471e+04 -1.53197e+04 -1.26260e+05 3.16826e+04 -9.45775e+04 Temperature Pressure (bar) Constr. rmsd 3.03060e+02 1.11515e+02 2.00589e-04 DD step 15061499 load imb.: force 20.6% Step Time Lambda 15061500 301230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80295e+03 1.21714e+04 2.45463e+01 6.77628e+01 -9.10286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48930e+04 -1.51684e+04 -1.26023e+05 3.15075e+04 -9.45157e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 -2.31786e+01 1.92108e-04 DD step 15061999 load imb.: force 21.1% Step Time Lambda 15062000 301240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87688e+03 1.22233e+04 4.14223e+01 6.74634e+01 -9.18046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49631e+04 -1.51939e+04 -1.26753e+05 3.14255e+04 -9.53272e+04 Temperature Pressure (bar) Constr. rmsd 3.00600e+02 -4.94714e+01 2.02922e-04 DD step 15062499 load imb.: force 18.7% Step Time Lambda 15062500 301250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24712e+03 1.22074e+04 3.96176e+01 7.08986e+01 -9.09623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45556e+04 -1.51908e+04 -1.25144e+05 3.12215e+04 -9.39221e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 -3.84947e+01 1.95832e-04 DD step 15062999 load imb.: force 23.2% Step Time Lambda 15063000 301260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00803e+03 1.23581e+04 4.71134e+01 6.75492e+01 -9.10592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52048e+04 -1.54081e+04 -1.26191e+05 3.12373e+04 -9.49541e+04 Temperature Pressure (bar) Constr. rmsd 2.98800e+02 1.95118e+01 1.88965e-04 DD step 15063499 load imb.: force 19.5% Step Time Lambda 15063500 301270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97873e+03 1.21050e+04 3.28923e+01 5.73185e+01 -9.13829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50136e+04 -1.53767e+04 -1.26599e+05 3.12719e+04 -9.53273e+04 Temperature Pressure (bar) Constr. rmsd 2.99131e+02 -2.54843e+01 1.95286e-04 DD step 15063999 load imb.: force 17.5% Step Time Lambda 15064000 301280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18469e+03 1.23000e+04 4.20275e+01 7.85786e+01 -9.08334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54970e+04 -1.53663e+04 -1.26091e+05 3.12769e+04 -9.48146e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 6.12971e+01 2.03801e-04 DD step 15064499 load imb.: force 22.9% Step Time Lambda 15064500 301290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08074e+03 1.22417e+04 2.81751e+01 8.70552e+01 -9.11081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48907e+04 -1.53376e+04 -1.25899e+05 3.14844e+04 -9.44144e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 6.54558e+01 1.93201e-04 DD step 15064999 load imb.: force 16.5% Step Time Lambda 15065000 301300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00414e+03 1.23164e+04 2.61405e+01 6.87740e+01 -9.09169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52027e+04 -1.52768e+04 -1.25981e+05 3.11717e+04 -9.48093e+04 Temperature Pressure (bar) Constr. rmsd 2.98172e+02 -5.44055e+00 1.98123e-04 DD step 15065499 load imb.: force 17.4% Step Time Lambda 15065500 301310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90483e+03 1.19196e+04 3.34713e+01 7.55323e+01 -9.11624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40804e+04 -1.51864e+04 -1.25496e+05 3.13922e+04 -9.41035e+04 Temperature Pressure (bar) Constr. rmsd 3.00282e+02 5.32085e+01 2.04153e-04 DD step 15065999 load imb.: force 19.0% Step Time Lambda 15066000 301320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98728e+03 1.23134e+04 4.42146e+01 7.83913e+01 -9.12065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45680e+04 -1.51370e+04 -1.25488e+05 3.14793e+04 -9.40089e+04 Temperature Pressure (bar) Constr. rmsd 3.01115e+02 5.52901e+01 1.89936e-04 DD step 15066499 load imb.: force 19.3% Step Time Lambda 15066500 301330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07707e+03 1.23633e+04 2.39227e+01 6.95285e+01 -9.01423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45847e+04 -1.53309e+04 -1.24524e+05 3.19925e+04 -9.25317e+04 Temperature Pressure (bar) Constr. rmsd 3.06024e+02 8.71638e+01 2.16179e-04 DD step 15066999 load imb.: force 17.9% Step Time Lambda 15067000 301340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37640e+03 1.22611e+04 1.87298e+01 6.42721e+01 -9.09063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50422e+04 -1.53333e+04 -1.25561e+05 3.14969e+04 -9.40643e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 2.84007e+01 2.05768e-04 DD step 15067499 load imb.: force 19.0% Step Time Lambda 15067500 301350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97971e+03 1.25578e+04 2.76669e+01 6.76053e+01 -9.12825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49268e+04 -1.54291e+04 -1.26006e+05 3.08113e+04 -9.51944e+04 Temperature Pressure (bar) Constr. rmsd 2.94725e+02 2.46753e+01 1.96854e-04 DD step 15067999 load imb.: force 20.5% Step Time Lambda 15068000 301360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96869e+03 1.23741e+04 2.61830e+01 5.61764e+01 -9.08129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51668e+04 -1.53352e+04 -1.25890e+05 3.11692e+04 -9.47206e+04 Temperature Pressure (bar) Constr. rmsd 2.98148e+02 1.21974e+02 1.96448e-04 DD step 15068499 load imb.: force 23.6% Step Time Lambda 15068500 301370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86022e+03 1.21587e+04 2.65610e+01 4.98103e+01 -9.07449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49287e+04 -1.51336e+04 -1.25712e+05 3.11893e+04 -9.45226e+04 Temperature Pressure (bar) Constr. rmsd 2.98340e+02 -3.89456e+01 1.92161e-04 DD step 15068999 load imb.: force 22.0% Step Time Lambda 15069000 301380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95808e+03 1.20944e+04 3.11064e+01 7.90223e+01 -9.05399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45625e+04 -1.51681e+04 -1.25108e+05 3.15771e+04 -9.35307e+04 Temperature Pressure (bar) Constr. rmsd 3.02050e+02 6.28880e+01 1.91646e-04 DD step 15069499 load imb.: force 16.1% Step Time Lambda 15069500 301390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01646e+03 1.23774e+04 3.12648e+01 9.66357e+01 -9.11862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51590e+04 -1.53819e+04 -1.26205e+05 3.10282e+04 -9.51772e+04 Temperature Pressure (bar) Constr. rmsd 2.96800e+02 -2.43667e-01 1.99335e-04 DD step 15069999 load imb.: force 17.6% Step Time Lambda 15070000 301400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22256e+03 1.23471e+04 3.88390e+01 7.16484e+01 -9.06332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49819e+04 -1.53347e+04 -1.25270e+05 3.11841e+04 -9.40856e+04 Temperature Pressure (bar) Constr. rmsd 2.98291e+02 3.02672e+01 1.92554e-04 DD step 15070499 load imb.: force 20.0% Step Time Lambda 15070500 301410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17605e+03 1.23755e+04 2.74159e+01 6.99222e+01 -9.09101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48798e+04 -1.53790e+04 -1.25520e+05 3.15792e+04 -9.39409e+04 Temperature Pressure (bar) Constr. rmsd 3.02070e+02 2.30733e+01 1.96405e-04 DD step 15070999 load imb.: force 19.1% Step Time Lambda 15071000 301420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02152e+03 1.23606e+04 3.03443e+01 5.58517e+01 -9.09926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47909e+04 -1.52863e+04 -1.25601e+05 3.12490e+04 -9.43524e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 3.47954e+01 2.05208e-04 DD step 15071499 load imb.: force 20.7% Step Time Lambda 15071500 301430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12219e+03 1.20671e+04 2.46444e+01 9.42081e+01 -9.14574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42592e+04 -1.51075e+04 -1.25516e+05 3.13630e+04 -9.41529e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 2.53703e+01 1.91712e-04 DD step 15071999 load imb.: force 20.3% Step Time Lambda 15072000 301440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78270e+03 1.19642e+04 2.68380e+01 6.68303e+01 -9.11117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45792e+04 -1.50294e+04 -1.25880e+05 3.17903e+04 -9.40894e+04 Temperature Pressure (bar) Constr. rmsd 3.04090e+02 6.07951e+01 1.99309e-04 DD step 15072499 load imb.: force 16.3% Step Time Lambda 15072500 301450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01536e+03 1.22147e+04 2.42475e+01 7.39149e+01 -9.07588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47556e+04 -1.53627e+04 -1.25549e+05 3.11738e+04 -9.43751e+04 Temperature Pressure (bar) Constr. rmsd 2.98193e+02 5.01643e+01 1.83310e-04 DD step 15072999 load imb.: force 16.7% Step Time Lambda 15073000 301460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11181e+03 1.21866e+04 4.03132e+01 6.19476e+01 -9.12824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48099e+04 -1.52650e+04 -1.25957e+05 3.13083e+04 -9.46484e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -3.14569e+01 1.86969e-04 DD step 15073499 load imb.: force 17.1% Step Time Lambda 15073500 301470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99068e+03 1.22320e+04 5.10329e+01 6.30895e+01 -9.10758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.51624e+04 -1.25805e+05 3.15971e+04 -9.42080e+04 Temperature Pressure (bar) Constr. rmsd 3.02242e+02 8.31441e+00 1.95341e-04 DD step 15073999 load imb.: force 18.7% Step Time Lambda 15074000 301480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82644e+03 1.22401e+04 2.54320e+01 6.20941e+01 -9.10080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48528e+04 -1.51462e+04 -1.25853e+05 3.15838e+04 -9.42691e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 8.85835e+00 1.98609e-04 DD step 15074499 load imb.: force 16.8% Step Time Lambda 15074500 301490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01186e+03 1.23562e+04 4.34932e+01 6.08348e+01 -9.11519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47065e+04 -1.52461e+04 -1.25632e+05 3.11415e+04 -9.44905e+04 Temperature Pressure (bar) Constr. rmsd 2.97884e+02 -1.11307e+02 1.95022e-04 DD step 15074999 load imb.: force 17.8% Step Time Lambda 15075000 301500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20200e+03 1.22816e+04 4.06009e+01 4.57574e+01 -9.11924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50096e+04 -1.54134e+04 -1.26045e+05 3.14402e+04 -9.46052e+04 Temperature Pressure (bar) Constr. rmsd 3.00740e+02 -4.81656e+01 2.03866e-04 DD step 15075499 load imb.: force 24.8% Step Time Lambda 15075500 301510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16728e+03 1.22913e+04 3.76968e+01 5.15179e+01 -9.10867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53016e+04 -1.52990e+04 -1.26139e+05 3.18153e+04 -9.43242e+04 Temperature Pressure (bar) Constr. rmsd 3.04328e+02 6.29249e+01 1.95422e-04 DD step 15075999 load imb.: force 19.0% Step Time Lambda 15076000 301520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04472e+03 1.18611e+04 4.02497e+01 6.04561e+01 -9.13774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49281e+04 -1.51555e+04 -1.26455e+05 3.15314e+04 -9.49231e+04 Temperature Pressure (bar) Constr. rmsd 3.01613e+02 -3.68864e+01 1.87607e-04 DD step 15076499 load imb.: force 19.6% Step Time Lambda 15076500 301530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95068e+03 1.21636e+04 2.06238e+01 7.62575e+01 -9.11348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47106e+04 -1.52655e+04 -1.25900e+05 3.08453e+04 -9.50544e+04 Temperature Pressure (bar) Constr. rmsd 2.95051e+02 4.11193e+01 1.89925e-04 DD step 15076999 load imb.: force 17.7% Step Time Lambda 15077000 301540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06475e+03 1.21470e+04 3.18152e+01 9.51660e+01 -9.09937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50866e+04 -1.52386e+04 -1.25980e+05 3.12746e+04 -9.47056e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 8.30127e+01 1.88492e-04 DD step 15077499 load imb.: force 19.6% Step Time Lambda 15077500 301550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99147e+03 1.21942e+04 3.24489e+01 5.60991e+01 -9.17382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45190e+04 -1.53079e+04 -1.26291e+05 3.15461e+04 -9.47449e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 5.00167e+01 2.09298e-04 DD step 15077999 load imb.: force 17.6% Step Time Lambda 15078000 301560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03108e+03 1.21261e+04 3.28099e+01 6.79781e+01 -9.12314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45800e+04 -1.52970e+04 -1.25850e+05 3.14365e+04 -9.44139e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 2.35403e+01 1.98010e-04 DD step 15078499 load imb.: force 17.2% Step Time Lambda 15078500 301570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32277e+03 1.23003e+04 2.87669e+01 5.38343e+01 -9.12213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49925e+04 -1.53531e+04 -1.25861e+05 3.12398e+04 -9.46213e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 4.64010e+01 1.96549e-04 DD step 15078999 load imb.: force 19.2% Step Time Lambda 15079000 301580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15335e+03 1.22093e+04 4.27425e+01 5.43139e+01 -9.10904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51136e+04 -1.54115e+04 -1.26156e+05 3.15050e+04 -9.46508e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 2.52920e+01 1.93941e-04 DD step 15079499 load imb.: force 17.5% Step Time Lambda 15079500 301590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01692e+03 1.23433e+04 2.39388e+01 4.99904e+01 -9.11988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58003e+04 -1.52532e+04 -1.26818e+05 3.09765e+04 -9.58417e+04 Temperature Pressure (bar) Constr. rmsd 2.96305e+02 -5.80026e+01 1.90283e-04 DD step 15079999 load imb.: force 16.4% Step Time Lambda 15080000 301600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91879e+03 1.21408e+04 2.21045e+01 6.38585e+01 -9.07600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48369e+04 -1.50867e+04 -1.25538e+05 3.17971e+04 -9.37410e+04 Temperature Pressure (bar) Constr. rmsd 3.04154e+02 2.62749e+01 1.90436e-04 DD step 15080499 load imb.: force 21.0% Step Time Lambda 15080500 301610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94418e+03 1.21887e+04 2.73687e+01 4.98797e+01 -9.08449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48575e+04 -1.52203e+04 -1.25713e+05 3.12699e+04 -9.44426e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 4.12862e+01 1.99401e-04 DD step 15080999 load imb.: force 18.4% Step Time Lambda 15081000 301620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05983e+03 1.21618e+04 2.40698e+01 6.31966e+01 -9.09834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45076e+04 -1.52287e+04 -1.25411e+05 3.12419e+04 -9.41688e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 -6.84014e+01 1.99253e-04 DD step 15081499 load imb.: force 16.4% Step Time Lambda 15081500 301630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89485e+03 1.22163e+04 5.05853e+01 4.72159e+01 -9.12249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48377e+04 -1.51813e+04 -1.26035e+05 3.10677e+04 -9.49673e+04 Temperature Pressure (bar) Constr. rmsd 2.97177e+02 -2.11046e+01 1.95249e-04 DD step 15081999 load imb.: force 18.9% Step Time Lambda 15082000 301640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99266e+03 1.24314e+04 6.26412e+01 5.87888e+01 -9.06390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51427e+04 -1.53724e+04 -1.25609e+05 3.11463e+04 -9.44624e+04 Temperature Pressure (bar) Constr. rmsd 2.97929e+02 -2.41870e+01 1.93248e-04 DD step 15082499 load imb.: force 20.0% Step Time Lambda 15082500 301650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01915e+03 1.22270e+04 3.99515e+01 6.72041e+01 -9.08611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48370e+04 -1.52918e+04 -1.25637e+05 3.12889e+04 -9.43478e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 4.64004e+01 1.87951e-04 DD step 15082999 load imb.: force 18.6% Step Time Lambda 15083000 301660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08097e+03 1.21453e+04 2.90278e+01 4.48934e+01 -9.11784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45112e+04 -1.52322e+04 -1.25622e+05 3.14035e+04 -9.42181e+04 Temperature Pressure (bar) Constr. rmsd 3.00390e+02 -3.86696e+01 1.92354e-04 DD step 15083499 load imb.: force 18.9% Step Time Lambda 15083500 301670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18381e+03 1.19354e+04 2.97570e+01 4.32431e+01 -9.17609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45471e+04 -1.51736e+04 -1.26289e+05 3.07709e+04 -9.55185e+04 Temperature Pressure (bar) Constr. rmsd 2.94339e+02 -8.74519e-02 1.96160e-04 DD step 15083999 load imb.: force 19.9% Step Time Lambda 15084000 301680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02745e+03 1.22872e+04 3.00418e+01 7.22024e+01 -9.06386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46442e+04 -1.51851e+04 -1.25051e+05 3.16074e+04 -9.34437e+04 Temperature Pressure (bar) Constr. rmsd 3.02340e+02 7.25432e+00 1.96183e-04 DD step 15084499 load imb.: force 17.0% Step Time Lambda 15084500 301690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94355e+03 1.24021e+04 2.26946e+01 5.38392e+01 -9.09671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50901e+04 -1.52504e+04 -1.25885e+05 3.15041e+04 -9.43813e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 6.74545e+01 1.98931e-04 DD step 15084999 load imb.: force 20.2% Step Time Lambda 15085000 301700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91342e+03 1.21369e+04 2.37490e+01 7.19383e+01 -9.01378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46508e+04 -1.52044e+04 -1.24847e+05 3.12636e+04 -9.35834e+04 Temperature Pressure (bar) Constr. rmsd 2.99052e+02 -1.52499e+01 2.01946e-04 DD step 15085499 load imb.: force 17.3% Step Time Lambda 15085500 301710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04628e+03 1.23113e+04 2.89796e+01 1.03861e+02 -9.08074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47811e+04 -1.53531e+04 -1.25451e+05 3.11993e+04 -9.42518e+04 Temperature Pressure (bar) Constr. rmsd 2.98437e+02 3.75451e+01 1.89802e-04 DD step 15085999 load imb.: force 18.8% Step Time Lambda 15086000 301720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05988e+03 1.23461e+04 3.02587e+01 7.29115e+01 -9.09081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54424e+04 -1.54233e+04 -1.26265e+05 3.14690e+04 -9.47956e+04 Temperature Pressure (bar) Constr. rmsd 3.01016e+02 4.92973e+01 1.81270e-04 DD step 15086499 load imb.: force 23.1% Step Time Lambda 15086500 301730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81904e+03 1.23449e+04 2.95980e+01 4.43898e+01 -9.11223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48655e+04 -1.52017e+04 -1.25952e+05 3.17291e+04 -9.42225e+04 Temperature Pressure (bar) Constr. rmsd 3.03505e+02 6.63313e+01 1.98383e-04 DD step 15086999 load imb.: force 17.4% Step Time Lambda 15087000 301740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93296e+03 1.23417e+04 4.34190e+01 6.80939e+01 -9.13094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45848e+04 -1.53551e+04 -1.25863e+05 3.17865e+04 -9.40766e+04 Temperature Pressure (bar) Constr. rmsd 3.04053e+02 -4.13738e+01 1.92301e-04 DD step 15087499 load imb.: force 20.6% Step Time Lambda 15087500 301750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20451e+03 1.23306e+04 4.48508e+01 5.56389e+01 -9.13948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50852e+04 -1.55272e+04 -1.26372e+05 3.10305e+04 -9.53410e+04 Temperature Pressure (bar) Constr. rmsd 2.96822e+02 5.44421e+01 2.06436e-04 DD step 15087999 load imb.: force 20.2% Step Time Lambda 15088000 301760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97943e+03 1.25444e+04 2.92434e+01 6.35351e+01 -9.09481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51292e+04 -1.54930e+04 -1.25954e+05 3.15741e+04 -9.43796e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 2.94297e+01 1.87828e-04 DD step 15088499 load imb.: force 21.1% Step Time Lambda 15088500 301770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05075e+03 1.24484e+04 2.93969e+01 6.97548e+01 -9.09918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49668e+04 -1.53746e+04 -1.25735e+05 3.15660e+04 -9.41689e+04 Temperature Pressure (bar) Constr. rmsd 3.01944e+02 -3.98712e+01 2.00963e-04 DD step 15088999 load imb.: force 18.9% Step Time Lambda 15089000 301780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07381e+03 1.24316e+04 3.37115e+01 6.98338e+01 -9.10634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56036e+04 -1.53968e+04 -1.26455e+05 3.14910e+04 -9.49639e+04 Temperature Pressure (bar) Constr. rmsd 3.01226e+02 -2.57086e+01 1.95721e-04 DD step 15089499 load imb.: force 17.0% Step Time Lambda 15089500 301790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92365e+03 1.22146e+04 3.60687e+01 6.87305e+01 -9.16649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47366e+04 -1.52132e+04 -1.26372e+05 3.20146e+04 -9.43571e+04 Temperature Pressure (bar) Constr. rmsd 3.06236e+02 3.04887e+01 1.93477e-04 DD step 15089999 load imb.: force 19.9% Step Time Lambda 15090000 301800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08882e+03 1.24483e+04 3.71175e+01 6.79181e+01 -9.10844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52797e+04 -1.53785e+04 -1.26100e+05 3.07887e+04 -9.53116e+04 Temperature Pressure (bar) Constr. rmsd 2.94509e+02 -2.99319e+01 1.94266e-04 DD step 15090499 load imb.: force 16.8% Step Time Lambda 15090500 301810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12716e+03 1.21305e+04 4.41403e+01 6.53105e+01 -9.10066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.53599e+04 -1.25669e+05 3.11749e+04 -9.44944e+04 Temperature Pressure (bar) Constr. rmsd 2.98203e+02 3.79462e+01 1.87111e-04 DD step 15090999 load imb.: force 18.4% Step Time Lambda 15091000 301820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11536e+03 1.24670e+04 3.74720e+01 5.72778e+01 -9.13068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50534e+04 -1.53960e+04 -1.26079e+05 3.11721e+04 -9.49069e+04 Temperature Pressure (bar) Constr. rmsd 2.98176e+02 -6.53175e+01 1.98887e-04 DD step 15091499 load imb.: force 20.0% Step Time Lambda 15091500 301830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08409e+03 1.23876e+04 3.63170e+01 6.74272e+01 -9.08415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57009e+04 -1.55840e+04 -1.26551e+05 3.13624e+04 -9.51885e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 -3.56394e+01 2.09488e-04 DD step 15091999 load imb.: force 20.7% Step Time Lambda 15092000 301840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09312e+03 1.21594e+04 4.19334e+01 4.76256e+01 -9.09182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43438e+04 -1.52495e+04 -1.25170e+05 3.14806e+04 -9.36889e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 -9.39599e+01 1.94761e-04 DD step 15092499 load imb.: force 18.9% Step Time Lambda 15092500 301850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25152e+03 1.22224e+04 4.56734e+01 5.69989e+01 -9.12941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49601e+04 -1.51846e+04 -1.25862e+05 3.16712e+04 -9.41910e+04 Temperature Pressure (bar) Constr. rmsd 3.02951e+02 2.94061e+00 2.07760e-04 DD step 15092999 load imb.: force 18.7% Step Time Lambda 15093000 301860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97479e+03 1.23682e+04 4.45321e+01 5.05513e+01 -9.11529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51468e+04 -1.53556e+04 -1.26217e+05 3.16123e+04 -9.46048e+04 Temperature Pressure (bar) Constr. rmsd 3.02387e+02 -4.95441e+01 1.92824e-04 DD step 15093499 load imb.: force 18.4% Step Time Lambda 15093500 301870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16253e+03 1.21426e+04 3.78229e+01 7.37064e+01 -9.06903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52186e+04 -1.53829e+04 -1.25875e+05 3.12486e+04 -9.46264e+04 Temperature Pressure (bar) Constr. rmsd 2.98909e+02 -1.03080e+01 1.95033e-04 DD step 15093999 load imb.: force 18.5% Step Time Lambda 15094000 301880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92958e+03 1.23952e+04 3.76394e+01 4.77756e+01 -9.15640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46164e+04 -1.51941e+04 -1.25964e+05 3.09540e+04 -9.50103e+04 Temperature Pressure (bar) Constr. rmsd 2.96090e+02 -5.88173e+01 2.02918e-04 DD step 15094499 load imb.: force 20.5% Step Time Lambda 15094500 301890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99083e+03 1.23313e+04 4.97900e+01 6.79509e+01 -9.06312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57439e+04 -1.54101e+04 -1.26345e+05 3.14032e+04 -9.49422e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 -2.75733e+01 2.10928e-04 DD step 15094999 load imb.: force 17.6% Step Time Lambda 15095000 301900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90500e+03 1.24225e+04 4.22545e+01 6.17839e+01 -9.08563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52121e+04 -1.52351e+04 -1.25872e+05 3.14621e+04 -9.44099e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 -2.33949e+01 2.03872e-04 DD step 15095499 load imb.: force 19.7% Step Time Lambda 15095500 301910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98120e+03 1.21882e+04 2.91749e+01 8.05862e+01 -9.11585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49328e+04 -1.51626e+04 -1.25975e+05 3.14701e+04 -9.45045e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 -7.21650e+01 1.90737e-04 DD step 15095999 load imb.: force 18.9% Step Time Lambda 15096000 301920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97662e+03 1.22282e+04 4.69658e+01 5.16395e+01 -9.13195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49200e+04 -1.52342e+04 -1.26170e+05 3.10232e+04 -9.51471e+04 Temperature Pressure (bar) Constr. rmsd 2.96752e+02 5.06748e+01 2.01708e-04 DD step 15096499 load imb.: force 20.7% Step Time Lambda 15096500 301930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95965e+03 1.23568e+04 3.11371e+01 5.71809e+01 -9.09021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49162e+04 -1.52331e+04 -1.25647e+05 3.18291e+04 -9.38175e+04 Temperature Pressure (bar) Constr. rmsd 3.04461e+02 -2.92196e+01 1.94197e-04 DD step 15096999 load imb.: force 15.4% Step Time Lambda 15097000 301940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04753e+03 1.22054e+04 3.27243e+01 5.97824e+01 -9.13051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44859e+04 -1.51716e+04 -1.25617e+05 3.10000e+04 -9.46172e+04 Temperature Pressure (bar) Constr. rmsd 2.96530e+02 -7.40547e+01 1.99258e-04 DD step 15097499 load imb.: force 20.4% Step Time Lambda 15097500 301950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98969e+03 1.22318e+04 3.09548e+01 8.94563e+01 -9.10324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48104e+04 -1.53619e+04 -1.25863e+05 3.13590e+04 -9.45037e+04 Temperature Pressure (bar) Constr. rmsd 2.99964e+02 -6.92093e+01 1.98510e-04 DD step 15097999 load imb.: force 19.6% Step Time Lambda 15098000 301960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04817e+03 1.22632e+04 4.85177e+01 6.14731e+01 -9.06559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53710e+04 -1.52502e+04 -1.25856e+05 3.12355e+04 -9.46202e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 -1.60421e+01 1.93987e-04 DD step 15098499 load imb.: force 18.7% Step Time Lambda 15098500 301970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17179e+03 1.22573e+04 1.56908e+01 6.39457e+01 -9.14316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48242e+04 -1.52742e+04 -1.26021e+05 3.16623e+04 -9.43589e+04 Temperature Pressure (bar) Constr. rmsd 3.02865e+02 2.18191e+00 1.95383e-04 DD step 15098999 load imb.: force 17.8% Step Time Lambda 15099000 301980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84421e+03 1.21190e+04 3.75327e+01 5.94897e+01 -9.08887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47933e+04 -1.52760e+04 -1.25898e+05 3.14918e+04 -9.44059e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 1.00880e+01 2.03435e-04 DD step 15099499 load imb.: force 18.5% Step Time Lambda 15099500 301990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03163e+03 1.19209e+04 2.51609e+01 6.66501e+01 -9.12677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37896e+04 -1.50385e+04 -1.25051e+05 3.13228e+04 -9.37286e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 -3.03218e+01 1.87632e-04 DD step 15099999 load imb.: force 19.7% Step Time Lambda 15100000 302000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31136e+03 1.21085e+04 3.87703e+01 6.51130e+01 -9.14634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46003e+04 -1.52465e+04 -1.25787e+05 3.15347e+04 -9.42519e+04 Temperature Pressure (bar) Constr. rmsd 3.01645e+02 1.31605e+01 2.02193e-04 DD step 15100499 load imb.: force 19.7% Step Time Lambda 15100500 302010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84203e+03 1.22299e+04 5.17080e+01 6.11915e+01 -9.08784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43581e+04 -1.50648e+04 -1.25116e+05 3.16681e+04 -9.34483e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 -9.11620e+01 1.96401e-04 DD step 15100999 load imb.: force 20.0% Step Time Lambda 15101000 302020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12397e+03 1.22557e+04 3.64306e+01 5.77559e+01 -9.14561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44517e+04 -1.52923e+04 -1.25726e+05 3.10680e+04 -9.46583e+04 Temperature Pressure (bar) Constr. rmsd 2.97181e+02 -1.05953e+02 1.92434e-04 DD step 15101499 load imb.: force 21.1% Step Time Lambda 15101500 302030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05926e+03 1.20461e+04 3.39237e+01 8.77085e+01 -9.09505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42454e+04 -1.50798e+04 -1.25049e+05 3.12849e+04 -9.37638e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 1.04682e+01 1.88519e-04 DD step 15101999 load imb.: force 19.4% Step Time Lambda 15102000 302040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03331e+03 1.21332e+04 2.38753e+01 6.59144e+01 -9.06793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50227e+04 -1.52463e+04 -1.25692e+05 3.09308e+04 -9.47613e+04 Temperature Pressure (bar) Constr. rmsd 2.95868e+02 -6.86495e+00 2.00012e-04 DD step 15102499 load imb.: force 18.8% Step Time Lambda 15102500 302050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09950e+03 1.20433e+04 3.15198e+01 5.36645e+01 -9.09375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44715e+04 -1.51628e+04 -1.25344e+05 3.16384e+04 -9.37054e+04 Temperature Pressure (bar) Constr. rmsd 3.02636e+02 3.49189e+01 2.02271e-04 DD step 15102999 load imb.: force 18.8% Step Time Lambda 15103000 302060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03441e+03 1.23309e+04 3.00760e+01 4.95836e+01 -9.10511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49843e+04 -1.52413e+04 -1.25832e+05 3.13140e+04 -9.45177e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 -1.35731e+01 1.93971e-04 DD step 15103499 load imb.: force 20.4% Step Time Lambda 15103500 302070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10307e+03 1.22117e+04 3.20533e+01 7.11000e+01 -9.05428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47616e+04 -1.52279e+04 -1.25114e+05 3.18674e+04 -9.32469e+04 Temperature Pressure (bar) Constr. rmsd 3.04828e+02 5.12585e+01 2.03680e-04 DD step 15103999 load imb.: force 20.3% Step Time Lambda 15104000 302080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19522e+03 1.22795e+04 2.34166e+01 5.34996e+01 -9.12118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46598e+04 -1.52932e+04 -1.25613e+05 3.16580e+04 -9.39551e+04 Temperature Pressure (bar) Constr. rmsd 3.02824e+02 -7.40458e+00 1.90600e-04 DD step 15104499 load imb.: force 18.1% Step Time Lambda 15104500 302090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23355e+03 1.22471e+04 1.52895e+01 6.43220e+01 -9.13119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45887e+04 -1.53676e+04 -1.25708e+05 3.12870e+04 -9.44210e+04 Temperature Pressure (bar) Constr. rmsd 2.99276e+02 2.67748e+01 1.88714e-04 DD step 15104999 load imb.: force 21.1% Step Time Lambda 15105000 302100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06289e+03 1.23450e+04 2.10968e+01 5.69586e+01 -9.11554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46536e+04 -1.53443e+04 -1.25667e+05 3.12443e+04 -9.44231e+04 Temperature Pressure (bar) Constr. rmsd 2.98867e+02 -9.15592e+00 1.92110e-04 DD step 15105499 load imb.: force 19.6% Step Time Lambda 15105500 302110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10265e+03 1.21535e+04 3.69288e+01 7.90626e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46276e+04 -1.51018e+04 -1.25456e+05 3.15064e+04 -9.39499e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 9.20848e+01 1.98930e-04 DD step 15105999 load imb.: force 18.1% Step Time Lambda 15106000 302120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04521e+03 1.24848e+04 3.10945e+01 4.49675e+01 -9.09694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54313e+04 -1.52879e+04 -1.26083e+05 3.15391e+04 -9.45434e+04 Temperature Pressure (bar) Constr. rmsd 3.01687e+02 -1.81067e+01 2.09159e-04 DD step 15106499 load imb.: force 22.0% Step Time Lambda 15106500 302130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15462e+03 1.23697e+04 2.36517e+01 4.87917e+01 -9.12576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47808e+04 -1.53005e+04 -1.25742e+05 3.16165e+04 -9.41257e+04 Temperature Pressure (bar) Constr. rmsd 3.02427e+02 9.39902e-01 1.96308e-04 DD step 15106999 load imb.: force 21.5% Step Time Lambda 15107000 302140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81735e+03 1.22307e+04 3.47627e+01 6.25477e+01 -9.09005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47113e+04 -1.51014e+04 -1.25568e+05 3.11611e+04 -9.44068e+04 Temperature Pressure (bar) Constr. rmsd 2.98071e+02 8.11926e+01 1.92661e-04 DD step 15107499 load imb.: force 21.3% Step Time Lambda 15107500 302150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12014e+03 1.20609e+04 3.77887e+01 5.48370e+01 -9.14022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41529e+04 -1.51356e+04 -1.25417e+05 3.15525e+04 -9.38645e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 1.33689e+01 1.89741e-04 DD step 15107999 load imb.: force 18.9% Step Time Lambda 15108000 302160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18169e+03 1.24734e+04 1.82385e+01 6.45953e+01 -9.17285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56541e+04 -1.53946e+04 -1.27039e+05 3.10091e+04 -9.60301e+04 Temperature Pressure (bar) Constr. rmsd 2.96617e+02 -1.15936e+02 1.86128e-04 DD step 15108499 load imb.: force 18.5% Step Time Lambda 15108500 302170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88969e+03 1.22745e+04 3.60016e+01 5.11876e+01 -9.17189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51821e+04 -1.52578e+04 -1.26907e+05 3.12693e+04 -9.56382e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 -4.95857e+00 1.98125e-04 DD step 15108999 load imb.: force 15.9% Step Time Lambda 15109000 302180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09082e+03 1.21727e+04 4.37624e+01 8.22174e+01 -9.13349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48600e+04 -1.53014e+04 -1.26107e+05 3.09707e+04 -9.51361e+04 Temperature Pressure (bar) Constr. rmsd 2.96250e+02 -3.56129e+01 1.86172e-04 DD step 15109499 load imb.: force 20.8% Step Time Lambda 15109500 302190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01518e+03 1.23856e+04 3.32726e+01 5.19052e+01 -9.13365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45632e+04 -1.53100e+04 -1.25724e+05 3.16578e+04 -9.40660e+04 Temperature Pressure (bar) Constr. rmsd 3.02822e+02 -2.77315e+01 1.89459e-04 DD step 15109999 load imb.: force 20.6% Step Time Lambda 15110000 302200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22786e+03 1.21834e+04 2.74167e+01 5.59806e+01 -9.09113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52049e+04 -1.52891e+04 -1.25911e+05 3.14516e+04 -9.44590e+04 Temperature Pressure (bar) Constr. rmsd 3.00850e+02 5.73241e+01 1.92482e-04 DD step 15110499 load imb.: force 18.3% Step Time Lambda 15110500 302210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00278e+03 1.22701e+04 4.10032e+01 6.36309e+01 -9.10058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39772e+04 -1.52974e+04 -1.24903e+05 3.10006e+04 -9.39023e+04 Temperature Pressure (bar) Constr. rmsd 2.96536e+02 -3.93775e+01 2.02855e-04 DD step 15110999 load imb.: force 16.9% Step Time Lambda 15111000 302220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01177e+03 1.23484e+04 3.11201e+01 6.74694e+01 -9.08169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48011e+04 -1.53116e+04 -1.25471e+05 3.13268e+04 -9.41440e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 4.24805e+01 1.93261e-04 DD step 15111499 load imb.: force 20.2% Step Time Lambda 15111500 302230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16876e+03 1.23250e+04 3.78690e+01 4.87913e+01 -9.13068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51824e+04 -1.53702e+04 -1.26279e+05 3.13514e+04 -9.49276e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 1.93437e+02 1.95722e-04 DD step 15111999 load imb.: force 21.3% Step Time Lambda 15112000 302240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15232e+03 1.21951e+04 4.11446e+01 7.09389e+01 -9.13428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52341e+04 -1.51622e+04 -1.26280e+05 3.11551e+04 -9.51244e+04 Temperature Pressure (bar) Constr. rmsd 2.98014e+02 6.95176e+01 1.88437e-04 DD step 15112499 load imb.: force 16.9% Step Time Lambda 15112500 302250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02798e+03 1.20756e+04 5.86248e+01 5.13588e+01 -9.06861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47219e+04 -1.51569e+04 -1.25351e+05 3.23377e+04 -9.30137e+04 Temperature Pressure (bar) Constr. rmsd 3.09326e+02 7.13892e+01 2.03732e-04 DD step 15112999 load imb.: force 17.8% Step Time Lambda 15113000 302260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14354e+03 1.20370e+04 5.25686e+01 4.76707e+01 -9.14523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38424e+04 -1.51384e+04 -1.25152e+05 3.10922e+04 -9.40602e+04 Temperature Pressure (bar) Constr. rmsd 2.97412e+02 -4.46763e+01 1.99181e-04 DD step 15113499 load imb.: force 21.1% Step Time Lambda 15113500 302270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14659e+03 1.21196e+04 3.61104e+01 5.42904e+01 -9.08515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52215e+04 -1.52162e+04 -1.25933e+05 3.17464e+04 -9.41863e+04 Temperature Pressure (bar) Constr. rmsd 3.03669e+02 9.53339e+01 2.01329e-04 DD step 15113999 load imb.: force 20.3% Step Time Lambda 15114000 302280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11495e+03 1.22518e+04 3.41664e+01 5.21367e+01 -9.12588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45665e+04 -1.52598e+04 -1.25632e+05 3.14439e+04 -9.41881e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 -5.84551e+01 2.03547e-04 DD step 15114499 load imb.: force 19.1% Step Time Lambda 15114500 302290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01670e+03 1.22553e+04 2.99193e+01 6.46012e+01 -9.16214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50833e+04 -1.52759e+04 -1.26614e+05 3.12858e+04 -9.53284e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 4.80494e+01 1.97474e-04 DD step 15114999 load imb.: force 21.9% Step Time Lambda 15115000 302300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11562e+03 1.20893e+04 4.04091e+01 6.50947e+01 -9.11798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45392e+04 -1.52681e+04 -1.25677e+05 3.11241e+04 -9.45526e+04 Temperature Pressure (bar) Constr. rmsd 2.97717e+02 8.91664e+00 1.89688e-04 DD step 15115499 load imb.: force 20.2% Step Time Lambda 15115500 302310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27559e+03 1.23085e+04 3.81046e+01 7.84585e+01 -9.11337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52658e+04 -1.54175e+04 -1.26116e+05 3.12925e+04 -9.48238e+04 Temperature Pressure (bar) Constr. rmsd 2.99328e+02 -4.99812e+01 1.88530e-04 DD step 15115999 load imb.: force 17.7% Step Time Lambda 15116000 302320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09677e+03 1.21884e+04 2.47782e+01 3.42317e+01 -9.13796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55530e+04 -1.51845e+04 -1.26773e+05 3.12769e+04 -9.54959e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 9.56711e+01 1.88311e-04 DD step 15116499 load imb.: force 18.9% Step Time Lambda 15116500 302330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12839e+03 1.22526e+04 2.97178e+01 6.21912e+01 -9.13547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48956e+04 -1.52554e+04 -1.26033e+05 3.11609e+04 -9.48718e+04 Temperature Pressure (bar) Constr. rmsd 2.98070e+02 4.23189e+01 1.99568e-04 DD step 15116999 load imb.: force 17.6% Step Time Lambda 15117000 302340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01654e+03 1.24185e+04 2.08843e+01 7.99222e+01 -9.08415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48015e+04 -1.53471e+04 -1.25454e+05 3.14902e+04 -9.39641e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 -1.38660e+01 2.06553e-04 DD step 15117499 load imb.: force 20.0% Step Time Lambda 15117500 302350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03471e+03 1.22944e+04 3.36430e+01 5.95508e+01 -9.11442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49529e+04 -1.53271e+04 -1.26002e+05 3.15036e+04 -9.44983e+04 Temperature Pressure (bar) Constr. rmsd 3.01348e+02 -7.71946e+01 1.97204e-04 DD step 15117999 load imb.: force 19.9% Step Time Lambda 15118000 302360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03179e+03 1.21665e+04 3.47329e+01 5.82562e+01 -9.11505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42944e+04 -1.52510e+04 -1.25405e+05 3.08387e+04 -9.45660e+04 Temperature Pressure (bar) Constr. rmsd 2.94987e+02 -2.89017e+01 1.90527e-04 DD step 15118499 load imb.: force 20.6% Step Time Lambda 15118500 302370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11217e+03 1.22228e+04 3.04892e+01 5.51941e+01 -9.14365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48591e+04 -1.52979e+04 -1.26173e+05 3.15204e+04 -9.46524e+04 Temperature Pressure (bar) Constr. rmsd 3.01508e+02 -1.04386e+02 1.93431e-04 DD step 15118999 load imb.: force 17.2% Step Time Lambda 15119000 302380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05460e+03 1.22954e+04 2.69889e+01 7.10232e+01 -9.16420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50497e+04 -1.52166e+04 -1.26460e+05 3.09636e+04 -9.54967e+04 Temperature Pressure (bar) Constr. rmsd 2.96181e+02 6.65472e+00 2.03488e-04 DD step 15119499 load imb.: force 19.9% Step Time Lambda 15119500 302390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23128e+03 1.23960e+04 3.51281e+01 7.43491e+01 -9.11562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43973e+04 -1.52891e+04 -1.25106e+05 3.15911e+04 -9.35147e+04 Temperature Pressure (bar) Constr. rmsd 3.02184e+02 4.26959e+00 1.92364e-04 DD step 15119999 load imb.: force 21.2% Step Time Lambda 15120000 302400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16431e+03 1.23338e+04 4.14062e+01 4.81576e+01 -9.10986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48073e+04 -1.52811e+04 -1.25599e+05 3.19213e+04 -9.36780e+04 Temperature Pressure (bar) Constr. rmsd 3.05343e+02 -1.27242e+01 1.99625e-04 DD step 15120499 load imb.: force 17.2% Step Time Lambda 15120500 302410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14508e+03 1.23549e+04 2.07989e+01 6.72616e+01 -9.06615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45657e+04 -1.52807e+04 -1.24920e+05 3.16898e+04 -9.32300e+04 Temperature Pressure (bar) Constr. rmsd 3.03128e+02 -1.40109e+01 2.00834e-04 DD step 15120999 load imb.: force 17.5% Step Time Lambda 15121000 302420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08569e+03 1.23225e+04 2.94087e+01 6.21009e+01 -9.09292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48271e+04 -1.52517e+04 -1.25508e+05 3.12031e+04 -9.43051e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 4.22230e+01 1.86063e-04 DD step 15121499 load imb.: force 16.9% Step Time Lambda 15121500 302430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97178e+03 1.20404e+04 4.70791e+01 4.36841e+01 -9.04615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43554e+04 -1.50208e+04 -1.24735e+05 3.15146e+04 -9.32201e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 2.79002e+01 2.00440e-04 DD step 15121999 load imb.: force 19.0% Step Time Lambda 15122000 302440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04940e+03 1.22867e+04 2.15354e+01 6.49389e+01 -9.10702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51469e+04 -1.53114e+04 -1.26106e+05 3.16177e+04 -9.44883e+04 Temperature Pressure (bar) Constr. rmsd 3.02439e+02 6.36942e+01 1.99844e-04 DD step 15122499 load imb.: force 17.0% Step Time Lambda 15122500 302450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15029e+03 1.22806e+04 2.42162e+01 5.28720e+01 -9.11084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52801e+04 -1.53537e+04 -1.26234e+05 3.15796e+04 -9.46545e+04 Temperature Pressure (bar) Constr. rmsd 3.02075e+02 7.90505e+01 1.97221e-04 DD step 15122999 load imb.: force 17.1% Step Time Lambda 15123000 302460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10345e+03 1.21675e+04 4.16629e+01 7.82027e+01 -9.10510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43341e+04 -1.52230e+04 -1.25217e+05 3.13386e+04 -9.38786e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 -4.16837e+01 1.88705e-04 DD step 15123499 load imb.: force 21.7% Step Time Lambda 15123500 302470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11369e+03 1.19779e+04 3.61952e+01 9.47322e+01 -9.03694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51313e+04 -1.51812e+04 -1.25459e+05 3.18947e+04 -9.35647e+04 Temperature Pressure (bar) Constr. rmsd 3.05088e+02 1.44038e+01 1.90955e-04 DD step 15123999 load imb.: force 19.7% Step Time Lambda 15124000 302480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11719e+03 1.22926e+04 2.47618e+01 6.71067e+01 -9.10549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47243e+04 -1.52882e+04 -1.25566e+05 3.09528e+04 -9.46130e+04 Temperature Pressure (bar) Constr. rmsd 2.96078e+02 2.74262e+01 1.87937e-04 DD step 15124499 load imb.: force 20.7% Step Time Lambda 15124500 302490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27597e+03 1.25002e+04 4.05642e+01 4.50768e+01 -9.14628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52942e+04 -1.54492e+04 -1.26344e+05 3.17377e+04 -9.46066e+04 Temperature Pressure (bar) Constr. rmsd 3.03587e+02 5.02478e+01 2.11267e-04 DD step 15124999 load imb.: force 20.9% Step Time Lambda 15125000 302500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99544e+03 1.23863e+04 1.52005e+01 7.69499e+01 -9.12898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49604e+04 -1.52862e+04 -1.26063e+05 3.15423e+04 -9.45203e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 5.57039e+00 2.03388e-04 DD step 15125499 load imb.: force 21.7% Step Time Lambda 15125500 302510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19351e+03 1.25948e+04 2.42113e+01 8.27146e+01 -9.08333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56741e+04 -1.54167e+04 -1.26029e+05 3.13348e+04 -9.46941e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 1.38226e+02 1.97809e-04 DD step 15125999 load imb.: force 21.2% Step Time Lambda 15126000 302520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03859e+03 1.22738e+04 2.29847e+01 5.88938e+01 -9.15217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46217e+04 -1.52188e+04 -1.25968e+05 3.11777e+04 -9.47903e+04 Temperature Pressure (bar) Constr. rmsd 2.98230e+02 -7.46527e+00 1.98708e-04 DD step 15126499 load imb.: force 18.1% Step Time Lambda 15126500 302530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05076e+03 1.22748e+04 1.89782e+01 4.88097e+01 -9.12706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49770e+04 -1.52655e+04 -1.26120e+05 3.12927e+04 -9.48271e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 1.07482e+01 1.95379e-04 DD step 15126999 load imb.: force 21.8% Step Time Lambda 15127000 302540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01650e+03 1.24587e+04 2.77486e+01 6.55138e+01 -9.10891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51249e+04 -1.53186e+04 -1.25964e+05 3.17102e+04 -9.42539e+04 Temperature Pressure (bar) Constr. rmsd 3.03324e+02 4.96359e+01 2.03902e-04 DD step 15127499 load imb.: force 22.9% Step Time Lambda 15127500 302550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15272e+03 1.22257e+04 2.62487e+01 6.66169e+01 -9.07838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47661e+04 -1.53509e+04 -1.25429e+05 3.14782e+04 -9.39512e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 2.44851e+00 1.95447e-04 DD step 15127999 load imb.: force 18.2% Step Time Lambda 15128000 302560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07179e+03 1.24940e+04 4.22902e+01 6.17969e+01 -9.13726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50456e+04 -1.53849e+04 -1.26133e+05 3.11996e+04 -9.49337e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 1.75618e+01 2.09468e-04 DD step 15128499 load imb.: force 19.5% Step Time Lambda 15128500 302570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00518e+03 1.23506e+04 2.21837e+01 6.81168e+01 -9.16318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50731e+04 -1.52502e+04 -1.26509e+05 3.14071e+04 -9.51019e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 -5.09663e+01 1.93934e-04 DD step 15128999 load imb.: force 23.2% Step Time Lambda 15129000 302580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09897e+03 1.22058e+04 3.25370e+01 6.76894e+01 -9.08003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49817e+04 -1.53010e+04 -1.25678e+05 3.16138e+04 -9.40643e+04 Temperature Pressure (bar) Constr. rmsd 3.02401e+02 4.52127e+01 1.98249e-04 DD step 15129499 load imb.: force 18.1% Step Time Lambda 15129500 302590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15616e+03 1.22278e+04 2.03184e+01 5.57223e+01 -9.11014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50010e+04 -1.53262e+04 -1.25969e+05 3.12252e+04 -9.47434e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 1.16248e+01 1.97414e-04 DD step 15129999 load imb.: force 20.5% Step Time Lambda 15130000 302600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05938e+03 1.21582e+04 2.66965e+01 5.70561e+01 -9.10131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42911e+04 -1.52488e+04 -1.25252e+05 3.11708e+04 -9.40809e+04 Temperature Pressure (bar) Constr. rmsd 2.98164e+02 8.07533e+01 1.93707e-04 DD step 15130499 load imb.: force 17.4% Step Time Lambda 15130500 302610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05935e+03 1.23313e+04 1.55204e+01 7.47598e+01 -9.09300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47321e+04 -1.53423e+04 -1.25523e+05 3.12075e+04 -9.43159e+04 Temperature Pressure (bar) Constr. rmsd 2.98515e+02 6.95220e+00 1.81556e-04 DD step 15130999 load imb.: force 16.5% Step Time Lambda 15131000 302620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05883e+03 1.23537e+04 3.58353e+01 6.04702e+01 -9.11519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47505e+04 -1.52560e+04 -1.25650e+05 3.16556e+04 -9.39940e+04 Temperature Pressure (bar) Constr. rmsd 3.02801e+02 -2.68247e+01 1.97430e-04 DD step 15131499 load imb.: force 19.0% Step Time Lambda 15131500 302630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98746e+03 1.23859e+04 2.76040e+01 5.14459e+01 -9.12716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48918e+04 -1.53582e+04 -1.26069e+05 3.17826e+04 -9.42866e+04 Temperature Pressure (bar) Constr. rmsd 3.04016e+02 2.86351e+00 1.99709e-04 DD step 15131999 load imb.: force 25.8% Step Time Lambda 15132000 302640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14768e+03 1.24252e+04 2.54472e+01 5.91325e+01 -9.08911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49535e+04 -1.53142e+04 -1.25501e+05 3.13689e+04 -9.41324e+04 Temperature Pressure (bar) Constr. rmsd 3.00059e+02 -1.05704e+01 1.85082e-04 DD step 15132499 load imb.: force 17.9% Step Time Lambda 15132500 302650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05257e+03 1.21637e+04 3.82204e+01 7.46524e+01 -9.12457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48744e+04 -1.51950e+04 -1.25986e+05 3.13428e+04 -9.46430e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 -1.04740e+01 1.89763e-04 DD step 15132999 load imb.: force 17.9% Step Time Lambda 15133000 302660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87791e+03 1.20802e+04 2.41490e+01 5.73350e+01 -9.09352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47117e+04 -1.50801e+04 -1.25687e+05 3.16473e+04 -9.40402e+04 Temperature Pressure (bar) Constr. rmsd 3.02722e+02 -3.76630e+01 2.14735e-04 DD step 15133499 load imb.: force 15.3% Step Time Lambda 15133500 302670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01877e+03 1.21661e+04 3.24339e+01 6.26473e+01 -9.11601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50793e+04 -1.52413e+04 -1.26201e+05 3.13828e+04 -9.48180e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 -3.19214e+01 1.96131e-04 DD step 15133999 load imb.: force 21.4% Step Time Lambda 15134000 302680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09423e+03 1.24377e+04 3.27473e+01 5.00394e+01 -9.10237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45362e+04 -1.52959e+04 -1.25241e+05 3.15387e+04 -9.37024e+04 Temperature Pressure (bar) Constr. rmsd 3.01683e+02 -6.59003e+01 2.05496e-04 DD step 15134499 load imb.: force 17.2% Step Time Lambda 15134500 302690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02613e+03 1.23894e+04 3.47188e+01 5.87694e+01 -9.12531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45303e+04 -1.53225e+04 -1.25597e+05 3.16377e+04 -9.39592e+04 Temperature Pressure (bar) Constr. rmsd 3.02630e+02 -2.54648e+01 2.05186e-04 DD step 15134999 load imb.: force 17.0% Step Time Lambda 15135000 302700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22021e+03 1.22764e+04 4.47200e+01 5.03915e+01 -9.12301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.52857e+04 -1.25647e+05 3.11952e+04 -9.44521e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 -4.59285e+01 1.87753e-04 DD step 15135499 load imb.: force 18.3% Step Time Lambda 15135500 302710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14290e+03 1.21755e+04 4.41458e+01 4.02840e+01 -9.18721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44837e+04 -1.51900e+04 -1.26143e+05 3.08236e+04 -9.53195e+04 Temperature Pressure (bar) Constr. rmsd 2.94842e+02 -2.58581e+01 1.92768e-04 DD step 15135999 load imb.: force 21.0% Step Time Lambda 15136000 302720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17154e+03 1.21764e+04 3.80064e+01 7.68523e+01 -9.14671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47464e+04 -1.53065e+04 -1.26057e+05 3.13374e+04 -9.47198e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 -9.39860e+01 1.97285e-04 DD step 15136499 load imb.: force 18.0% Step Time Lambda 15136500 302730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03938e+03 1.25447e+04 3.87590e+01 7.07843e+01 -9.12681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53142e+04 -1.55110e+04 -1.26400e+05 3.17279e+04 -9.46718e+04 Temperature Pressure (bar) Constr. rmsd 3.03493e+02 -6.58702e+01 2.06141e-04 DD step 15136999 load imb.: force 18.9% Step Time Lambda 15137000 302740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06744e+03 1.21893e+04 2.82515e+01 8.26599e+01 -9.16267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49588e+04 -1.52412e+04 -1.26459e+05 3.10662e+04 -9.53929e+04 Temperature Pressure (bar) Constr. rmsd 2.97163e+02 8.12247e-01 1.94528e-04 DD step 15137499 load imb.: force 18.7% Step Time Lambda 15137500 302750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11121e+03 1.22603e+04 3.67185e+01 7.67927e+01 -9.11692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47062e+04 -1.53199e+04 -1.25710e+05 3.15616e+04 -9.41486e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 4.76262e+01 1.99929e-04 DD step 15137999 load imb.: force 18.1% Step Time Lambda 15138000 302760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14054e+03 1.23349e+04 2.92190e+01 7.24103e+01 -9.09807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53903e+04 -1.53079e+04 -1.26102e+05 3.14212e+04 -9.46806e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 -9.60972e+01 2.06661e-04 DD step 15138499 load imb.: force 17.0% Step Time Lambda 15138500 302770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16520e+03 1.22766e+04 3.22518e+01 8.09665e+01 -9.08949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49686e+04 -1.52785e+04 -1.25587e+05 3.16673e+04 -9.39197e+04 Temperature Pressure (bar) Constr. rmsd 3.02913e+02 7.21037e+01 1.94073e-04 DD step 15138999 load imb.: force 20.3% Step Time Lambda 15139000 302780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17060e+03 1.20567e+04 1.90266e+01 5.46776e+01 -9.14011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45323e+04 -1.51176e+04 -1.25750e+05 3.14903e+04 -9.42596e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 -5.04085e+01 2.07249e-04 DD step 15139499 load imb.: force 18.2% Step Time Lambda 15139500 302790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19393e+03 1.22143e+04 2.57247e+01 6.57196e+01 -9.05871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51136e+04 -1.53402e+04 -1.25541e+05 3.13439e+04 -9.41973e+04 Temperature Pressure (bar) Constr. rmsd 2.99820e+02 1.49235e+00 1.95982e-04 DD step 15139999 load imb.: force 20.1% Step Time Lambda 15140000 302800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24134e+03 1.25244e+04 4.14318e+01 4.74006e+01 -9.06887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56393e+04 -1.55447e+04 -1.26018e+05 3.15426e+04 -9.44755e+04 Temperature Pressure (bar) Constr. rmsd 3.01721e+02 5.87263e+01 1.88330e-04 DD step 15140499 load imb.: force 21.6% Step Time Lambda 15140500 302810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04656e+03 1.21543e+04 2.39764e+01 6.06462e+01 -9.14529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46152e+04 -1.52259e+04 -1.26008e+05 3.15605e+04 -9.44479e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 2.85519e+01 2.06704e-04 DD step 15140999 load imb.: force 20.8% Step Time Lambda 15141000 302820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13946e+03 1.23760e+04 3.27399e+01 8.59627e+01 -9.07928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49617e+04 -1.52436e+04 -1.25364e+05 3.15858e+04 -9.37782e+04 Temperature Pressure (bar) Constr. rmsd 3.02133e+02 -1.58044e+01 1.92314e-04 DD step 15141499 load imb.: force 18.4% Step Time Lambda 15141500 302830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05825e+03 1.25492e+04 2.76167e+01 5.48857e+01 -9.06435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50768e+04 -1.53216e+04 -1.25352e+05 3.11911e+04 -9.41608e+04 Temperature Pressure (bar) Constr. rmsd 2.98358e+02 -3.75095e-01 1.93944e-04 DD step 15141999 load imb.: force 18.6% Step Time Lambda 15142000 302840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94055e+03 1.23498e+04 4.08187e+01 6.46442e+01 -9.10096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46288e+04 -1.52366e+04 -1.25479e+05 3.11257e+04 -9.43535e+04 Temperature Pressure (bar) Constr. rmsd 2.97732e+02 -5.81748e+01 2.13569e-04 DD step 15142499 load imb.: force 17.8% Step Time Lambda 15142500 302850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00943e+03 1.23649e+04 2.11631e+01 7.79441e+01 -9.12849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54199e+04 -1.52512e+04 -1.26483e+05 3.10853e+04 -9.53973e+04 Temperature Pressure (bar) Constr. rmsd 2.97346e+02 1.71430e+01 2.02297e-04 DD step 15142999 load imb.: force 23.1% Step Time Lambda 15143000 302860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05685e+03 1.22789e+04 2.59024e+01 8.61259e+01 -9.10793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51219e+04 -1.54416e+04 -1.26195e+05 3.14227e+04 -9.47723e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 4.69496e+01 1.88142e-04 DD step 15143499 load imb.: force 16.3% Step Time Lambda 15143500 302870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10740e+03 1.22401e+04 3.67898e+01 5.72983e+01 -9.07918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47975e+04 -1.53727e+04 -1.25520e+05 3.16179e+04 -9.39025e+04 Temperature Pressure (bar) Constr. rmsd 3.02441e+02 -6.53509e+01 1.95493e-04 DD step 15143999 load imb.: force 19.6% Step Time Lambda 15144000 302880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95973e+03 1.22177e+04 3.74166e+01 5.46236e+01 -9.12546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53696e+04 -1.52171e+04 -1.26572e+05 3.13964e+04 -9.51753e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 -9.42171e+00 1.97829e-04 DD step 15144499 load imb.: force 18.2% Step Time Lambda 15144500 302890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07575e+03 1.22476e+04 2.67973e+01 4.65837e+01 -9.06931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52940e+04 -1.53700e+04 -1.25960e+05 3.15873e+04 -9.43731e+04 Temperature Pressure (bar) Constr. rmsd 3.02148e+02 7.27326e+01 1.91523e-04 DD step 15144999 load imb.: force 23.1% Step Time Lambda 15145000 302900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99533e+03 1.21752e+04 2.67214e+01 6.03757e+01 -9.10854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48432e+04 -1.51988e+04 -1.25870e+05 3.11798e+04 -9.46900e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 6.00986e+01 2.00143e-04 DD step 15145499 load imb.: force 17.7% Step Time Lambda 15145500 302910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95614e+03 1.21888e+04 2.19105e+01 7.99656e+01 -9.09830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52303e+04 -1.52802e+04 -1.26247e+05 3.10139e+04 -9.52329e+04 Temperature Pressure (bar) Constr. rmsd 2.96663e+02 -1.07894e+01 1.90541e-04 DD step 15145999 load imb.: force 19.4% Step Time Lambda 15146000 302920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03225e+03 1.23284e+04 3.21136e+01 9.27663e+01 -9.12581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48629e+04 -1.53026e+04 -1.25938e+05 3.13867e+04 -9.45515e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 3.62317e+01 1.91942e-04 DD step 15146499 load imb.: force 19.6% Step Time Lambda 15146500 302930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19024e+03 1.21694e+04 3.25790e+01 6.56687e+01 -9.12010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52692e+04 -1.53003e+04 -1.26313e+05 3.12844e+04 -9.50283e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 4.67851e+01 1.76441e-04 DD step 15146999 load imb.: force 22.2% Step Time Lambda 15147000 302940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31116e+03 1.20432e+04 4.88832e+01 6.64949e+01 -9.09692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44904e+04 -1.51254e+04 -1.25115e+05 3.14771e+04 -9.36381e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 5.44077e+01 1.99617e-04 DD step 15147499 load imb.: force 22.6% Step Time Lambda 15147500 302950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89615e+03 1.23855e+04 3.34951e+01 6.01100e+01 -9.11013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52913e+04 -1.52514e+04 -1.26269e+05 3.13576e+04 -9.49111e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 4.06617e+01 1.99379e-04 DD step 15147999 load imb.: force 21.2% Step Time Lambda 15148000 302960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04671e+03 1.21417e+04 2.09883e+01 6.33477e+01 -9.14248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43191e+04 -1.52355e+04 -1.25707e+05 3.15567e+04 -9.41501e+04 Temperature Pressure (bar) Constr. rmsd 3.01855e+02 1.79407e+01 1.98540e-04 DD step 15148499 load imb.: force 19.4% Step Time Lambda 15148500 302970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08030e+03 1.26210e+04 3.02053e+01 5.47613e+01 -9.11855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51183e+04 -1.52396e+04 -1.25757e+05 3.15665e+04 -9.41907e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -4.18508e+01 2.03523e-04 DD step 15148999 load imb.: force 18.7% Step Time Lambda 15149000 302980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15130e+03 1.23212e+04 2.94885e+01 7.83873e+01 -9.10550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47096e+04 -1.53274e+04 -1.25512e+05 3.15745e+04 -9.39371e+04 Temperature Pressure (bar) Constr. rmsd 3.02025e+02 -4.84971e+01 1.90522e-04 DD step 15149499 load imb.: force 19.3% Step Time Lambda 15149500 302990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05661e+03 1.22636e+04 2.22850e+01 4.22260e+01 -9.16116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50575e+04 -1.52157e+04 -1.26500e+05 3.17006e+04 -9.47995e+04 Temperature Pressure (bar) Constr. rmsd 3.03232e+02 1.35751e+02 2.10615e-04 DD step 15149999 load imb.: force 16.7% Step Time Lambda 15150000 303000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87112e+03 1.23918e+04 2.76627e+01 6.87391e+01 -9.12018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50551e+04 -1.51743e+04 -1.26072e+05 3.17237e+04 -9.43481e+04 Temperature Pressure (bar) Constr. rmsd 3.03453e+02 4.44194e+01 1.94647e-04 DD step 15150499 load imb.: force 19.0% Step Time Lambda 15150500 303010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10996e+03 1.24747e+04 3.13993e+01 5.47525e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46168e+04 -1.53941e+04 -1.25571e+05 3.13980e+04 -9.41727e+04 Temperature Pressure (bar) Constr. rmsd 3.00337e+02 -1.47066e+02 1.96173e-04 DD step 15150999 load imb.: force 17.7% Step Time Lambda 15151000 303020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16759e+03 1.23608e+04 3.64952e+01 6.09559e+01 -9.14567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50284e+04 -1.53501e+04 -1.26209e+05 3.13803e+04 -9.48290e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 6.75818e+00 1.98264e-04 DD step 15151499 load imb.: force 21.6% Step Time Lambda 15151500 303030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84315e+03 1.22488e+04 2.08452e+01 6.15948e+01 -9.10523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52273e+04 -1.52053e+04 -1.26311e+05 3.12323e+04 -9.50782e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 2.83488e+01 2.03561e-04 DD step 15151999 load imb.: force 17.0% Step Time Lambda 15152000 303040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97812e+03 1.23445e+04 4.83942e+01 5.30080e+01 -9.10161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47780e+04 -1.52930e+04 -1.25663e+05 3.13055e+04 -9.43577e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 -2.53178e+01 1.91173e-04 DD step 15152499 load imb.: force 20.8% Step Time Lambda 15152500 303050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00903e+03 1.21149e+04 2.30309e+01 9.99434e+01 -9.12800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45476e+04 -1.51122e+04 -1.25693e+05 3.13581e+04 -9.43349e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 -2.04115e+00 1.93278e-04 DD step 15152999 load imb.: force 18.6% Step Time Lambda 15153000 303060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11236e+03 1.23255e+04 2.43673e+01 4.67964e+01 -9.10705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52418e+04 -1.53758e+04 -1.26179e+05 3.15202e+04 -9.46589e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 4.73516e+01 1.87338e-04 DD step 15153499 load imb.: force 20.8% Step Time Lambda 15153500 303070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12105e+03 1.20836e+04 2.98543e+01 8.43720e+01 -9.07980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43349e+04 -1.53264e+04 -1.25140e+05 3.19242e+04 -9.32162e+04 Temperature Pressure (bar) Constr. rmsd 3.05371e+02 7.74993e+00 2.03457e-04 DD step 15153999 load imb.: force 21.1% Step Time Lambda 15154000 303080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06532e+03 1.23926e+04 4.80003e+01 5.41570e+01 -9.10796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51703e+04 -1.53416e+04 -1.26031e+05 3.12322e+04 -9.47992e+04 Temperature Pressure (bar) Constr. rmsd 2.98752e+02 -3.32378e+01 2.03990e-04 DD step 15154499 load imb.: force 19.1% Step Time Lambda 15154500 303090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00282e+03 1.23063e+04 2.37059e+01 5.41281e+01 -9.09110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47772e+04 -1.52668e+04 -1.25568e+05 3.12194e+04 -9.43487e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 -3.65448e+01 1.78842e-04 DD step 15154999 load imb.: force 19.3% Step Time Lambda 15155000 303100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96331e+03 1.22578e+04 2.83329e+01 8.05267e+01 -9.09462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43398e+04 -1.52163e+04 -1.25172e+05 3.07502e+04 -9.44221e+04 Temperature Pressure (bar) Constr. rmsd 2.94141e+02 6.34327e+01 1.91813e-04 DD step 15155499 load imb.: force 20.0% Step Time Lambda 15155500 303110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91027e+03 1.20215e+04 2.53435e+01 4.42782e+01 -9.11671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47210e+04 -1.51505e+04 -1.26037e+05 3.15003e+04 -9.45368e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 -4.02035e+00 1.86571e-04 DD step 15155999 load imb.: force 20.3% Step Time Lambda 15156000 303120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90321e+03 1.21588e+04 2.35870e+01 6.19305e+01 -9.04805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42585e+04 -1.52753e+04 -1.24867e+05 3.11031e+04 -9.37636e+04 Temperature Pressure (bar) Constr. rmsd 2.97516e+02 1.56766e+01 2.04475e-04 DD step 15156499 load imb.: force 20.8% Step Time Lambda 15156500 303130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36073e+03 1.24327e+04 2.44662e+01 5.58831e+01 -9.12410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47250e+04 -1.54114e+04 -1.25504e+05 3.06163e+04 -9.48872e+04 Temperature Pressure (bar) Constr. rmsd 2.92860e+02 -5.28386e+01 1.93678e-04 DD step 15156999 load imb.: force 19.8% Step Time Lambda 15157000 303140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12987e+03 1.22384e+04 1.90679e+01 8.87960e+01 -9.08578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47591e+04 -1.53950e+04 -1.25536e+05 3.13148e+04 -9.42209e+04 Temperature Pressure (bar) Constr. rmsd 2.99541e+02 -1.03967e+02 1.94714e-04 DD step 15157499 load imb.: force 19.1% Step Time Lambda 15157500 303150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02710e+03 1.23170e+04 4.09785e+01 6.74145e+01 -9.09550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47621e+04 -1.51988e+04 -1.25464e+05 3.16798e+04 -9.37838e+04 Temperature Pressure (bar) Constr. rmsd 3.03033e+02 -2.43412e+01 2.05739e-04 DD step 15157999 load imb.: force 19.2% Step Time Lambda 15158000 303160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08064e+03 1.22782e+04 3.67337e+01 4.35957e+01 -9.13452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47412e+04 -1.52287e+04 -1.25876e+05 3.13215e+04 -9.45544e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 4.33909e+00 2.04795e-04 DD step 15158499 load imb.: force 18.4% Step Time Lambda 15158500 303170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14334e+03 1.20774e+04 2.26110e+01 5.58615e+01 -9.10716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47971e+04 -1.51653e+04 -1.25735e+05 3.11310e+04 -9.46037e+04 Temperature Pressure (bar) Constr. rmsd 2.97783e+02 -3.35164e+01 1.95443e-04 DD step 15158999 load imb.: force 17.3% Step Time Lambda 15159000 303180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08299e+03 1.23100e+04 3.41356e+01 6.37517e+01 -9.09979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49413e+04 -1.53927e+04 -1.25841e+05 3.11514e+04 -9.46897e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 -6.45213e+00 1.91031e-04 DD step 15159499 load imb.: force 21.1% Step Time Lambda 15159500 303190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89987e+03 1.22858e+04 2.21018e+01 5.54272e+01 -9.14783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46738e+04 -1.51014e+04 -1.25990e+05 3.19062e+04 -9.40841e+04 Temperature Pressure (bar) Constr. rmsd 3.05198e+02 -4.42646e+01 2.02935e-04 DD step 15159999 load imb.: force 18.2% Step Time Lambda 15160000 303200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81983e+03 1.23387e+04 3.10768e+01 7.29331e+01 -9.07570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49258e+04 -1.51449e+04 -1.25565e+05 3.09961e+04 -9.45690e+04 Temperature Pressure (bar) Constr. rmsd 2.96492e+02 5.10004e+00 1.85917e-04 DD step 15160499 load imb.: force 22.7% Step Time Lambda 15160500 303210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99992e+03 1.23729e+04 2.90349e+01 4.54591e+01 -9.05694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49892e+04 -1.52961e+04 -1.25407e+05 3.12815e+04 -9.41259e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 6.67594e+01 1.94624e-04 DD step 15160999 load imb.: force 20.8% Step Time Lambda 15161000 303220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01504e+03 1.22026e+04 3.81300e+01 5.01373e+01 -9.12388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48523e+04 -1.51576e+04 -1.25943e+05 3.16126e+04 -9.43302e+04 Temperature Pressure (bar) Constr. rmsd 3.02390e+02 2.61820e+01 2.00354e-04 DD step 15161499 load imb.: force 18.1% Step Time Lambda 15161500 303230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97429e+03 1.22365e+04 1.95396e+01 5.55137e+01 -9.13238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46953e+04 -1.52936e+04 -1.26027e+05 3.17355e+04 -9.42913e+04 Temperature Pressure (bar) Constr. rmsd 3.03566e+02 -1.19972e+01 1.87768e-04 DD step 15161999 load imb.: force 16.6% Step Time Lambda 15162000 303240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14550e+03 1.22514e+04 2.33536e+01 6.07750e+01 -9.11126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51659e+04 -1.52813e+04 -1.26079e+05 3.13416e+04 -9.47370e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 -8.20177e+01 1.99418e-04 DD step 15162499 load imb.: force 18.0% Step Time Lambda 15162500 303250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15218e+03 1.25010e+04 2.45371e+01 5.58728e+01 -9.15005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55655e+04 -1.53317e+04 -1.26664e+05 3.16426e+04 -9.50215e+04 Temperature Pressure (bar) Constr. rmsd 3.02677e+02 6.02255e+01 1.91540e-04 DD step 15162999 load imb.: force 20.3% Step Time Lambda 15163000 303260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13887e+03 1.21204e+04 3.18710e+01 5.56244e+01 -9.09318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47803e+04 -1.52265e+04 -1.25592e+05 3.17371e+04 -9.38547e+04 Temperature Pressure (bar) Constr. rmsd 3.03580e+02 -1.44368e+01 1.91835e-04 DD step 15163499 load imb.: force 22.0% Step Time Lambda 15163500 303270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15362e+03 1.21399e+04 3.84343e+01 7.05188e+01 -9.11115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51761e+04 -1.52870e+04 -1.26172e+05 3.16595e+04 -9.45126e+04 Temperature Pressure (bar) Constr. rmsd 3.02839e+02 7.78550e+00 2.00162e-04 DD step 15163999 load imb.: force 17.7% Step Time Lambda 15164000 303280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08831e+03 1.23350e+04 4.24871e+01 7.91748e+01 -9.11523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48433e+04 -1.53489e+04 -1.25800e+05 3.12663e+04 -9.45333e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 -1.59685e+01 2.00071e-04 DD step 15164499 load imb.: force 22.2% Step Time Lambda 15164500 303290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18269e+03 1.21745e+04 3.29980e+01 4.13212e+01 -9.14020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51113e+04 -1.52655e+04 -1.26347e+05 3.14157e+04 -9.49316e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 4.77347e+01 1.89505e-04 DD step 15164999 load imb.: force 17.2% Step Time Lambda 15165000 303300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02237e+03 1.23302e+04 5.17856e+01 6.87671e+01 -9.14924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51275e+04 -1.52573e+04 -1.26404e+05 3.14950e+04 -9.49091e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 -3.19914e+01 2.07583e-04 DD step 15165499 load imb.: force 19.1% Step Time Lambda 15165500 303310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00912e+03 1.22520e+04 3.08350e+01 6.43889e+01 -9.13264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45686e+04 -1.52500e+04 -1.25789e+05 3.15015e+04 -9.42872e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 6.12872e+00 1.94270e-04 DD step 15165999 load imb.: force 21.0% Step Time Lambda 15166000 303320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05154e+03 1.22614e+04 2.78200e+01 8.85110e+01 -9.10535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44045e+04 -1.52609e+04 -1.25290e+05 3.14102e+04 -9.38794e+04 Temperature Pressure (bar) Constr. rmsd 3.00454e+02 1.88575e+01 2.00466e-04 DD step 15166499 load imb.: force 17.2% Step Time Lambda 15166500 303330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13648e+03 1.22803e+04 2.77551e+01 8.24149e+01 -9.11737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53218e+04 -1.52594e+04 -1.26228e+05 3.18189e+04 -9.44090e+04 Temperature Pressure (bar) Constr. rmsd 3.04363e+02 5.96473e+00 1.92705e-04 DD step 15166999 load imb.: force 18.1% Step Time Lambda 15167000 303340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03739e+03 1.22787e+04 3.85531e+01 7.25792e+01 -9.11879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51563e+04 -1.53112e+04 -1.26228e+05 3.12336e+04 -9.49946e+04 Temperature Pressure (bar) Constr. rmsd 2.98765e+02 1.16934e+02 1.89192e-04 DD step 15167499 load imb.: force 20.2% Step Time Lambda 15167500 303350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26805e+03 1.22541e+04 2.27269e+01 7.43388e+01 -9.14750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53774e+04 -1.53614e+04 -1.26595e+05 3.12954e+04 -9.52992e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 -3.17762e+01 1.88724e-04 DD step 15167999 load imb.: force 19.5% Step Time Lambda 15168000 303360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25674e+03 1.23236e+04 3.52638e+01 6.24937e+01 -9.11416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52724e+04 -1.53318e+04 -1.26068e+05 3.12485e+04 -9.48192e+04 Temperature Pressure (bar) Constr. rmsd 2.98907e+02 3.10331e+00 2.00891e-04 DD step 15168499 load imb.: force 19.6% Step Time Lambda 15168500 303370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22925e+03 1.22089e+04 3.17714e+01 6.30061e+01 -9.13296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46874e+04 -1.52642e+04 -1.25748e+05 3.14780e+04 -9.42703e+04 Temperature Pressure (bar) Constr. rmsd 3.01102e+02 -4.87519e+01 2.02589e-04 DD step 15168999 load imb.: force 19.4% Step Time Lambda 15169000 303380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04622e+03 1.21497e+04 2.95031e+01 7.10264e+01 -9.08280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47427e+04 -1.51304e+04 -1.25405e+05 3.12756e+04 -9.41291e+04 Temperature Pressure (bar) Constr. rmsd 2.99166e+02 7.02321e+00 1.83403e-04 DD step 15169499 load imb.: force 24.7% Step Time Lambda 15169500 303390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08742e+03 1.21851e+04 2.05080e+01 6.74911e+01 -9.13903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51953e+04 -1.51927e+04 -1.26418e+05 3.08453e+04 -9.55724e+04 Temperature Pressure (bar) Constr. rmsd 2.95051e+02 1.98271e+02 2.00728e-04 DD step 15169999 load imb.: force 19.6% Step Time Lambda 15170000 303400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94616e+03 1.22198e+04 2.65824e+01 5.02763e+01 -9.13665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45331e+04 -1.52598e+04 -1.25917e+05 3.12681e+04 -9.46485e+04 Temperature Pressure (bar) Constr. rmsd 2.99094e+02 3.02775e+01 1.88880e-04 DD step 15170499 load imb.: force 23.4% Step Time Lambda 15170500 303410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90927e+03 1.23397e+04 2.12472e+01 5.97054e+01 -9.12607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48766e+04 -1.51841e+04 -1.25991e+05 3.16578e+04 -9.43336e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 -2.45200e+00 2.03721e-04 DD step 15170999 load imb.: force 21.7% Step Time Lambda 15171000 303420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10457e+03 1.24442e+04 2.39778e+01 5.00206e+01 -9.15874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46742e+04 -1.52877e+04 -1.25926e+05 3.17117e+04 -9.42148e+04 Temperature Pressure (bar) Constr. rmsd 3.03338e+02 2.88014e+01 2.03909e-04 DD step 15171499 load imb.: force 16.7% Step Time Lambda 15171500 303430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11549e+03 1.23089e+04 3.75677e+01 4.18840e+01 -9.12159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51587e+04 -1.51938e+04 -1.26065e+05 3.09733e+04 -9.50912e+04 Temperature Pressure (bar) Constr. rmsd 2.96275e+02 -1.86500e+01 1.79149e-04 DD step 15171999 load imb.: force 19.9% Step Time Lambda 15172000 303440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07605e+03 1.22309e+04 3.19886e+01 4.41224e+01 -9.14994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42998e+04 -1.52565e+04 -1.25673e+05 3.16199e+04 -9.40526e+04 Temperature Pressure (bar) Constr. rmsd 3.02460e+02 -4.75792e+01 2.01548e-04 DD step 15172499 load imb.: force 19.1% Step Time Lambda 15172500 303450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17465e+03 1.24067e+04 3.14539e+01 5.46564e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50111e+04 -1.53606e+04 -1.25781e+05 3.15390e+04 -9.42415e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 4.07607e+00 2.04299e-04 DD step 15172999 load imb.: force 21.7% Step Time Lambda 15173000 303460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13157e+03 1.22634e+04 3.44991e+01 5.22791e+01 -9.16996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43894e+04 -1.52645e+04 -1.25872e+05 3.13360e+04 -9.45357e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 -4.79292e+00 1.85666e-04 DD step 15173499 load imb.: force 17.6% Step Time Lambda 15173500 303470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01366e+03 1.21473e+04 3.73427e+01 5.06563e+01 -9.09521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41455e+04 -1.51226e+04 -1.24971e+05 3.15840e+04 -9.33873e+04 Temperature Pressure (bar) Constr. rmsd 3.02116e+02 -4.70799e+01 2.01098e-04 DD step 15173999 load imb.: force 21.7% Step Time Lambda 15174000 303480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08040e+03 1.22717e+04 2.65786e+01 6.00382e+01 -9.10255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50858e+04 -1.52615e+04 -1.25934e+05 3.18070e+04 -9.41270e+04 Temperature Pressure (bar) Constr. rmsd 3.04249e+02 -5.14131e-01 2.10802e-04 DD step 15174499 load imb.: force 23.4% Step Time Lambda 15174500 303490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82194e+03 1.19974e+04 2.39034e+01 5.59297e+01 -9.09919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46511e+04 -1.51001e+04 -1.25844e+05 3.14586e+04 -9.43853e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 1.11627e+01 1.95349e-04 DD step 15174999 load imb.: force 20.7% Step Time Lambda 15175000 303500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10981e+03 1.22398e+04 2.60863e+01 4.80173e+01 -9.11530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48613e+04 -1.53501e+04 -1.25941e+05 3.20674e+04 -9.38732e+04 Temperature Pressure (bar) Constr. rmsd 3.06740e+02 -4.63860e+01 2.02176e-04 DD step 15175499 load imb.: force 20.1% Step Time Lambda 15175500 303510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04581e+03 1.21441e+04 2.47099e+01 6.57399e+01 -9.12478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42667e+04 -1.52116e+04 -1.25446e+05 3.14566e+04 -9.39891e+04 Temperature Pressure (bar) Constr. rmsd 3.00898e+02 8.45978e+00 1.98278e-04 DD step 15175999 load imb.: force 20.4% Step Time Lambda 15176000 303520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99651e+03 1.22242e+04 4.47740e+01 6.05339e+01 -9.10002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46866e+04 -1.51985e+04 -1.25559e+05 3.16936e+04 -9.38656e+04 Temperature Pressure (bar) Constr. rmsd 3.03165e+02 8.43990e+00 1.99901e-04 DD step 15176499 load imb.: force 18.8% Step Time Lambda 15176500 303530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38378e+03 1.23780e+04 3.02709e+01 5.62788e+01 -9.12342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55159e+04 -1.54912e+04 -1.26393e+05 3.13349e+04 -9.50579e+04 Temperature Pressure (bar) Constr. rmsd 2.99734e+02 7.15441e+01 1.99925e-04 DD step 15176999 load imb.: force 16.5% Step Time Lambda 15177000 303540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06481e+03 1.21481e+04 3.17981e+01 6.33410e+01 -9.11557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42842e+04 -1.50978e+04 -1.25230e+05 3.13701e+04 -9.38595e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 -5.59117e+01 1.91718e-04 DD step 15177499 load imb.: force 21.5% Step Time Lambda 15177500 303550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96864e+03 1.23704e+04 3.92319e+01 4.64712e+01 -9.11689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44144e+04 -1.52487e+04 -1.25407e+05 3.15267e+04 -9.38805e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 -5.99476e+01 2.00805e-04 DD step 15177999 load imb.: force 17.6% Step Time Lambda 15178000 303560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95326e+03 1.26003e+04 2.31807e+01 5.83755e+01 -9.18173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47884e+04 -1.51318e+04 -1.26102e+05 3.14659e+04 -9.46365e+04 Temperature Pressure (bar) Constr. rmsd 3.00987e+02 -4.91947e+01 1.99562e-04 DD step 15178499 load imb.: force 18.7% Step Time Lambda 15178500 303570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04347e+03 1.22916e+04 3.49601e+01 6.68631e+01 -9.16149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44492e+04 -1.51787e+04 -1.25806e+05 3.11437e+04 -9.46622e+04 Temperature Pressure (bar) Constr. rmsd 2.97905e+02 -4.81900e+01 1.85516e-04 DD step 15178999 load imb.: force 18.9% Step Time Lambda 15179000 303580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07300e+03 1.22090e+04 4.18583e+01 6.77538e+01 -9.16376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50898e+04 -1.53135e+04 -1.26649e+05 3.15073e+04 -9.51419e+04 Temperature Pressure (bar) Constr. rmsd 3.01383e+02 4.91648e+01 1.95702e-04 DD step 15179499 load imb.: force 16.8% Step Time Lambda 15179500 303590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71221e+03 1.21458e+04 4.99358e+01 5.85066e+01 -9.06150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51800e+04 -1.50954e+04 -1.25924e+05 3.14554e+04 -9.44685e+04 Temperature Pressure (bar) Constr. rmsd 3.00886e+02 1.17855e+01 1.89375e-04 DD step 15179999 load imb.: force 19.4% Step Time Lambda 15180000 303600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23344e+03 1.21644e+04 6.05063e+01 7.46780e+01 -9.13106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47215e+04 -1.52228e+04 -1.25722e+05 3.15645e+04 -9.41574e+04 Temperature Pressure (bar) Constr. rmsd 3.01929e+02 2.99606e+00 1.95794e-04 DD step 15180499 load imb.: force 17.6% Step Time Lambda 15180500 303610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11130e+03 1.23661e+04 3.83903e+01 6.98034e+01 -9.11724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52305e+04 -1.53916e+04 -1.26209e+05 3.16988e+04 -9.45101e+04 Temperature Pressure (bar) Constr. rmsd 3.03215e+02 1.10383e+01 1.95673e-04 DD step 15180999 load imb.: force 19.9% Step Time Lambda 15181000 303620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15416e+03 1.20419e+04 4.09098e+01 5.03312e+01 -9.09007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46028e+04 -1.51696e+04 -1.25386e+05 3.17700e+04 -9.36158e+04 Temperature Pressure (bar) Constr. rmsd 3.03895e+02 3.00375e+01 2.03238e-04 DD step 15181499 load imb.: force 20.5% Step Time Lambda 15181500 303630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99658e+03 1.22739e+04 4.50841e+01 5.26076e+01 -9.02875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50311e+04 -1.52502e+04 -1.25201e+05 3.13085e+04 -9.38920e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 -3.13236e+01 2.03991e-04 DD step 15181999 load imb.: force 17.5% Step Time Lambda 15182000 303640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09248e+03 1.22367e+04 2.14676e+01 4.76592e+01 -9.11208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48964e+04 -1.52857e+04 -1.25905e+05 3.12119e+04 -9.46927e+04 Temperature Pressure (bar) Constr. rmsd 2.98557e+02 4.12967e+01 1.94154e-04 DD step 15182499 load imb.: force 18.9% Step Time Lambda 15182500 303650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14179e+03 1.19650e+04 2.31096e+01 6.11668e+01 -9.11008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44106e+04 -1.51214e+04 -1.25442e+05 3.14194e+04 -9.40224e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 3.34587e+01 1.90860e-04 DD step 15182999 load imb.: force 17.6% Step Time Lambda 15183000 303660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36315e+03 1.23390e+04 2.64735e+01 7.25469e+01 -9.11583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51680e+04 -1.53740e+04 -1.25899e+05 3.15647e+04 -9.43345e+04 Temperature Pressure (bar) Constr. rmsd 3.01931e+02 1.93606e+01 1.92179e-04 DD step 15183499 load imb.: force 20.0% Step Time Lambda 15183500 303670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05321e+03 1.22575e+04 2.31789e+01 7.75816e+01 -9.12838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50055e+04 -1.52563e+04 -1.26134e+05 3.15754e+04 -9.45587e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 -1.91678e+01 2.07580e-04 DD step 15183999 load imb.: force 21.1% Step Time Lambda 15184000 303680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22968e+03 1.21458e+04 4.08478e+01 7.57586e+01 -9.14854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51864e+04 -1.53885e+04 -1.26568e+05 3.09221e+04 -9.56461e+04 Temperature Pressure (bar) Constr. rmsd 2.95785e+02 2.59137e+01 1.96055e-04 DD step 15184499 load imb.: force 19.2% Step Time Lambda 15184500 303690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24880e+03 1.21734e+04 2.83186e+01 6.44776e+01 -9.18212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38474e+04 -1.52070e+04 -1.25361e+05 3.19064e+04 -9.34543e+04 Temperature Pressure (bar) Constr. rmsd 3.05201e+02 -4.92489e-01 1.93012e-04 DD step 15184999 load imb.: force 19.5% Step Time Lambda 15185000 303700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19150e+03 1.23333e+04 1.76063e+01 6.70483e+01 -9.09134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50453e+04 -1.54580e+04 -1.25807e+05 3.14807e+04 -9.43265e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 -5.65728e+01 1.91136e-04 DD step 15185499 load imb.: force 20.8% Step Time Lambda 15185500 303710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18420e+03 1.21158e+04 2.69472e+01 6.61589e+01 -9.11325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48078e+04 -1.52138e+04 -1.25761e+05 3.11535e+04 -9.46074e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 -4.68893e+01 1.93882e-04 DD step 15185999 load imb.: force 21.9% Step Time Lambda 15186000 303720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03629e+03 1.22051e+04 2.20781e+01 6.59558e+01 -9.17318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48380e+04 -1.53184e+04 -1.26559e+05 3.16543e+04 -9.49045e+04 Temperature Pressure (bar) Constr. rmsd 3.02788e+02 -1.52934e+01 1.99284e-04 DD step 15186499 load imb.: force 23.4% Step Time Lambda 15186500 303730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10201e+03 1.22391e+04 2.28188e+01 6.82403e+01 -9.12177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46677e+04 -1.52967e+04 -1.25750e+05 3.15179e+04 -9.42319e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 -1.82578e+01 2.11305e-04 DD step 15186999 load imb.: force 19.7% Step Time Lambda 15187000 303740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20783e+03 1.23422e+04 2.76300e+01 6.21979e+01 -9.12879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54774e+04 -1.53960e+04 -1.26521e+05 3.16267e+04 -9.48947e+04 Temperature Pressure (bar) Constr. rmsd 3.02525e+02 5.10871e+01 2.03738e-04 DD step 15187499 load imb.: force 19.3% Step Time Lambda 15187500 303750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89036e+03 1.23025e+04 3.55051e+01 6.13925e+01 -9.08191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50943e+04 -1.52925e+04 -1.25916e+05 3.13294e+04 -9.45868e+04 Temperature Pressure (bar) Constr. rmsd 2.99681e+02 4.09856e+01 1.97101e-04 DD step 15187999 load imb.: force 20.5% Step Time Lambda 15188000 303760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99030e+03 1.20975e+04 3.50802e+01 5.66415e+01 -9.12403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49936e+04 -1.52640e+04 -1.26318e+05 3.11915e+04 -9.51268e+04 Temperature Pressure (bar) Constr. rmsd 2.98362e+02 -1.78117e+01 1.89026e-04 DD step 15188499 load imb.: force 22.7% Step Time Lambda 15188500 303770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97067e+03 1.22973e+04 4.10786e+01 8.64568e+01 -9.06980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50622e+04 -1.52858e+04 -1.25651e+05 3.16153e+04 -9.40352e+04 Temperature Pressure (bar) Constr. rmsd 3.02416e+02 -6.49991e+01 1.94843e-04 DD step 15188999 load imb.: force 22.5% Step Time Lambda 15189000 303780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94429e+03 1.26733e+04 1.55225e+01 6.41156e+01 -9.11925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55137e+04 -1.54828e+04 -1.26492e+05 3.13946e+04 -9.50972e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 8.30461e+01 1.97744e-04 DD step 15189499 load imb.: force 19.5% Step Time Lambda 15189500 303790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12138e+03 1.22780e+04 4.38576e+01 5.55216e+01 -9.09042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49883e+04 -1.53129e+04 -1.25707e+05 3.14232e+04 -9.42836e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 -1.23066e+00 2.02127e-04 DD step 15189999 load imb.: force 19.1% Step Time Lambda 15190000 303800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11571e+03 1.20636e+04 2.74777e+01 8.06854e+01 -9.11077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44961e+04 -1.51655e+04 -1.25482e+05 3.14177e+04 -9.40641e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 -1.81956e+01 2.00503e-04 DD step 15190499 load imb.: force 18.2% Step Time Lambda 15190500 303810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20258e+03 1.22233e+04 4.06823e+01 4.32472e+01 -9.08003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43264e+04 -1.51455e+04 -1.24762e+05 3.13916e+04 -9.33708e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 -3.30700e+01 1.93284e-04 DD step 15190999 load imb.: force 17.8% Step Time Lambda 15191000 303820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14691e+03 1.23660e+04 3.03968e+01 6.23387e+01 -9.10935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46922e+04 -1.52566e+04 -1.25437e+05 3.10714e+04 -9.43653e+04 Temperature Pressure (bar) Constr. rmsd 2.97213e+02 -1.75725e+01 1.90168e-04 DD step 15191499 load imb.: force 21.6% Step Time Lambda 15191500 303830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10265e+03 1.22401e+04 3.34865e+01 5.62975e+01 -9.10189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44461e+04 -1.51889e+04 -1.25221e+05 3.12534e+04 -9.39680e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 3.07747e+01 1.81850e-04 DD step 15191999 load imb.: force 17.5% Step Time Lambda 15192000 303840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06639e+03 1.22107e+04 4.62160e+01 6.55067e+01 -9.12339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47241e+04 -1.52502e+04 -1.25820e+05 3.15485e+04 -9.42710e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 -7.20581e+01 2.06953e-04 DD step 15192499 load imb.: force 21.5% Step Time Lambda 15192500 303850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88892e+03 1.22752e+04 4.75935e+01 4.76969e+01 -9.14560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45861e+04 -1.51566e+04 -1.25939e+05 3.15158e+04 -9.44235e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 -2.20584e+01 1.99427e-04 DD step 15192999 load imb.: force 17.4% Step Time Lambda 15193000 303860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03611e+03 1.23240e+04 2.67857e+01 4.92834e+01 -9.12008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50464e+04 -1.53458e+04 -1.26157e+05 3.13757e+04 -9.47811e+04 Temperature Pressure (bar) Constr. rmsd 3.00124e+02 8.49764e+01 1.89687e-04 DD step 15193499 load imb.: force 19.2% Step Time Lambda 15193500 303870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11751e+03 1.20631e+04 3.22514e+01 5.89659e+01 -9.07177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44384e+04 -1.52025e+04 -1.25087e+05 3.08887e+04 -9.41980e+04 Temperature Pressure (bar) Constr. rmsd 2.95466e+02 5.98025e+01 1.84698e-04 DD step 15193999 load imb.: force 17.2% Step Time Lambda 15194000 303880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11694e+03 1.24129e+04 3.67503e+01 8.27396e+01 -9.10165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51398e+04 -1.51571e+04 -1.25664e+05 3.15980e+04 -9.40661e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 9.84301e+00 1.96292e-04 DD step 15194499 load imb.: force 19.4% Step Time Lambda 15194500 303890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97652e+03 1.21614e+04 1.70308e+01 6.08800e+01 -9.15086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47694e+04 -1.51466e+04 -1.26209e+05 3.17964e+04 -9.44124e+04 Temperature Pressure (bar) Constr. rmsd 3.04148e+02 5.15012e+01 1.87453e-04 DD step 15194999 load imb.: force 19.5% Step Time Lambda 15195000 303900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97525e+03 1.21784e+04 3.81902e+01 5.04044e+01 -9.12020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50167e+04 -1.53893e+04 -1.26366e+05 3.17354e+04 -9.46304e+04 Temperature Pressure (bar) Constr. rmsd 3.03564e+02 -6.04194e+00 1.95531e-04 DD step 15195499 load imb.: force 18.4% Step Time Lambda 15195500 303910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11091e+03 1.22580e+04 2.65043e+01 6.44622e+01 -9.10152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50235e+04 -1.53423e+04 -1.25921e+05 3.11704e+04 -9.47508e+04 Temperature Pressure (bar) Constr. rmsd 2.98160e+02 3.70133e+01 1.92283e-04 DD step 15195999 load imb.: force 18.9% Step Time Lambda 15196000 303920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94237e+03 1.23609e+04 4.12736e+01 7.88738e+01 -9.11485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45674e+04 -1.53778e+04 -1.25670e+05 3.13883e+04 -9.42820e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 -1.33853e+02 1.89836e-04 DD step 15196499 load imb.: force 19.8% Step Time Lambda 15196500 303930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08224e+03 1.21278e+04 3.26168e+01 4.80791e+01 -9.06676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45705e+04 -1.52649e+04 -1.25212e+05 3.10820e+04 -9.41303e+04 Temperature Pressure (bar) Constr. rmsd 2.97315e+02 4.02265e+00 1.88307e-04 DD step 15196999 load imb.: force 20.2% Step Time Lambda 15197000 303940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04001e+03 1.24286e+04 3.13281e+01 4.15235e+01 -9.11096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54484e+04 -1.55733e+04 -1.26590e+05 3.11569e+04 -9.54330e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 -4.00521e+01 1.98287e-04 DD step 15197499 load imb.: force 22.6% Step Time Lambda 15197500 303950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03278e+03 1.23257e+04 4.03140e+01 3.33333e+01 -9.04736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44020e+04 -1.53352e+04 -1.24779e+05 3.13715e+04 -9.34071e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 2.20152e+00 1.93351e-04 DD step 15197999 load imb.: force 17.0% Step Time Lambda 15198000 303960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20062e+03 1.23381e+04 3.46305e+01 6.90031e+01 -9.15724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47787e+04 -1.53060e+04 -1.26015e+05 3.14966e+04 -9.45181e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 -7.03608e+00 2.17493e-04 DD step 15198499 load imb.: force 17.3% Step Time Lambda 15198500 303970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05025e+03 1.22113e+04 2.85783e+01 4.78282e+01 -9.12914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48118e+04 -1.52900e+04 -1.26055e+05 3.10726e+04 -9.49827e+04 Temperature Pressure (bar) Constr. rmsd 2.97224e+02 5.97005e+01 2.02193e-04 DD step 15198999 load imb.: force 16.8% Step Time Lambda 15199000 303980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30437e+03 1.22389e+04 2.80391e+01 7.45832e+01 -9.21539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47446e+04 -1.52685e+04 -1.26521e+05 3.21992e+04 -9.43220e+04 Temperature Pressure (bar) Constr. rmsd 3.08001e+02 2.18032e+01 1.97802e-04 DD step 15199499 load imb.: force 17.8% Step Time Lambda 15199500 303990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95531e+03 1.22701e+04 2.24430e+01 6.53895e+01 -9.11578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46396e+04 -1.52076e+04 -1.25692e+05 3.14456e+04 -9.42462e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 -3.10306e+01 1.88705e-04 DD step 15199999 load imb.: force 16.3% Step Time Lambda 15200000 304000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96100e+03 1.22626e+04 4.43062e+01 5.49809e+01 -9.07462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47590e+04 -1.52051e+04 -1.25387e+05 3.13022e+04 -9.40853e+04 Temperature Pressure (bar) Constr. rmsd 2.99420e+02 -1.08240e+00 2.00056e-04 DD step 15200499 load imb.: force 18.1% Step Time Lambda 15200500 304010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96906e+03 1.22192e+04 2.15187e+01 7.77539e+01 -9.11129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38559e+04 -1.51036e+04 -1.24785e+05 3.16480e+04 -9.31368e+04 Temperature Pressure (bar) Constr. rmsd 3.02729e+02 -6.68556e+01 1.98242e-04 DD step 15200999 load imb.: force 18.8% Step Time Lambda 15201000 304020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96412e+03 1.20815e+04 2.92663e+01 6.76996e+01 -9.13957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45278e+04 -1.52613e+04 -1.26042e+05 3.13548e+04 -9.46874e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 -3.10450e+01 1.94555e-04 DD step 15201499 load imb.: force 23.2% Step Time Lambda 15201500 304030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19872e+03 1.20765e+04 2.64947e+01 5.49531e+01 -9.10517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47764e+04 -1.52638e+04 -1.25735e+05 3.13150e+04 -9.44203e+04 Temperature Pressure (bar) Constr. rmsd 2.99544e+02 -5.63794e+01 1.81672e-04 DD step 15201999 load imb.: force 19.4% Step Time Lambda 15202000 304040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11489e+03 1.21358e+04 2.54382e+01 4.74260e+01 -9.15054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45189e+04 -1.52139e+04 -1.25915e+05 3.08232e+04 -9.50915e+04 Temperature Pressure (bar) Constr. rmsd 2.94839e+02 7.09391e+01 1.92065e-04 DD step 15202499 load imb.: force 17.0% Step Time Lambda 15202500 304050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14045e+03 1.21907e+04 3.23893e+01 4.78874e+01 -9.12540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45892e+04 -1.52828e+04 -1.25715e+05 3.07553e+04 -9.49593e+04 Temperature Pressure (bar) Constr. rmsd 2.94189e+02 -8.83532e+00 1.84817e-04 DD step 15202999 load imb.: force 18.0% Step Time Lambda 15203000 304060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12180e+03 1.23007e+04 4.78699e+01 8.86028e+01 -9.09880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51538e+04 -1.52838e+04 -1.25867e+05 3.16711e+04 -9.41956e+04 Temperature Pressure (bar) Constr. rmsd 3.02949e+02 7.23994e+01 2.05406e-04 DD step 15203499 load imb.: force 18.3% Step Time Lambda 15203500 304070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09789e+03 1.20874e+04 5.55432e+01 6.36420e+01 -9.09474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48706e+04 -1.51527e+04 -1.25666e+05 3.16218e+04 -9.40445e+04 Temperature Pressure (bar) Constr. rmsd 3.02478e+02 7.09328e+01 1.89122e-04 DD step 15203999 load imb.: force 20.3% Step Time Lambda 15204000 304080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13333e+03 1.20265e+04 2.93660e+01 6.89529e+01 -9.13351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44632e+04 -1.52737e+04 -1.25814e+05 3.15738e+04 -9.42401e+04 Temperature Pressure (bar) Constr. rmsd 3.02019e+02 1.30021e+01 1.95883e-04 DD step 15204499 load imb.: force 19.7% Step Time Lambda 15204500 304090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92495e+03 1.24677e+04 2.47349e+01 5.92470e+01 -9.12784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49869e+04 -1.52885e+04 -1.26077e+05 3.11774e+04 -9.48997e+04 Temperature Pressure (bar) Constr. rmsd 2.98227e+02 -4.87319e+01 1.98417e-04 DD step 15204999 load imb.: force 24.2% Step Time Lambda 15205000 304100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93411e+03 1.22465e+04 2.53342e+01 6.41326e+01 -9.08896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41293e+04 -1.51936e+04 -1.24942e+05 3.10570e+04 -9.38854e+04 Temperature Pressure (bar) Constr. rmsd 2.97076e+02 -1.06819e+02 2.03560e-04 DD step 15205499 load imb.: force 17.5% Step Time Lambda 15205500 304110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00385e+03 1.24855e+04 3.22217e+01 5.88319e+01 -9.11866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46329e+04 -1.52008e+04 -1.25440e+05 3.11295e+04 -9.43104e+04 Temperature Pressure (bar) Constr. rmsd 2.97769e+02 -3.46542e+01 1.90946e-04 DD step 15205999 load imb.: force 20.0% Step Time Lambda 15206000 304120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08151e+03 1.23485e+04 3.10737e+01 6.88889e+01 -9.09786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46848e+04 -1.53239e+04 -1.25457e+05 3.11753e+04 -9.42820e+04 Temperature Pressure (bar) Constr. rmsd 2.98207e+02 -1.75235e+01 1.92168e-04 DD step 15206499 load imb.: force 19.4% Step Time Lambda 15206500 304130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10078e+03 1.24761e+04 2.00068e+01 5.02345e+01 -9.05539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52187e+04 -1.53780e+04 -1.25504e+05 3.12501e+04 -9.42534e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 6.48547e+01 2.01204e-04 DD step 15206999 load imb.: force 22.3% Step Time Lambda 15207000 304140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21931e+03 1.21967e+04 2.10705e+01 5.33216e+01 -9.12835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49970e+04 -1.52726e+04 -1.26063e+05 3.18508e+04 -9.42120e+04 Temperature Pressure (bar) Constr. rmsd 3.04668e+02 6.82930e+01 2.09609e-04 DD step 15207499 load imb.: force 17.9% Step Time Lambda 15207500 304150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23213e+03 1.20603e+04 2.49970e+01 7.22225e+01 -9.14861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43083e+04 -1.51655e+04 -1.25570e+05 3.20178e+04 -9.35525e+04 Temperature Pressure (bar) Constr. rmsd 3.06265e+02 -1.59395e+01 1.89860e-04 DD step 15207999 load imb.: force 20.9% Step Time Lambda 15208000 304160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28857e+03 1.21764e+04 4.01510e+01 3.85562e+01 -9.11048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44774e+04 -1.52614e+04 -1.25300e+05 3.12782e+04 -9.40216e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 -1.41557e+01 2.05936e-04 DD step 15208499 load imb.: force 21.4% Step Time Lambda 15208500 304170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18286e+03 1.22430e+04 4.71130e+01 7.04857e+01 -9.13062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42080e+04 -1.52178e+04 -1.25189e+05 3.14562e+04 -9.37324e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 -3.27333e+01 2.05680e-04 DD step 15208999 load imb.: force 18.8% Step Time Lambda 15209000 304180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96527e+03 1.22844e+04 1.90853e+01 8.16960e+01 -9.10638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47645e+04 -1.53604e+04 -1.25838e+05 3.11417e+04 -9.46965e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 -7.47198e+01 1.95917e-04 DD step 15209499 load imb.: force 20.7% Step Time Lambda 15209500 304190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29693e+03 1.22129e+04 2.74929e+01 5.66492e+01 -9.11741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55956e+04 -1.54476e+04 -1.26623e+05 3.10844e+04 -9.55388e+04 Temperature Pressure (bar) Constr. rmsd 2.97338e+02 9.46689e+01 1.91964e-04 DD step 15209999 load imb.: force 24.1% Step Time Lambda 15210000 304200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04744e+03 1.22183e+04 2.21933e+01 5.31456e+01 -9.13973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50627e+04 -1.52309e+04 -1.26350e+05 3.15985e+04 -9.47514e+04 Temperature Pressure (bar) Constr. rmsd 3.02255e+02 3.00526e+01 2.02779e-04 DD step 15210499 load imb.: force 19.1% Step Time Lambda 15210500 304210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14909e+03 1.22155e+04 2.89499e+01 7.17116e+01 -9.11647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47154e+04 -1.53536e+04 -1.25768e+05 3.20416e+04 -9.37268e+04 Temperature Pressure (bar) Constr. rmsd 3.06494e+02 -1.98546e+01 1.94567e-04 DD step 15210999 load imb.: force 20.2% Step Time Lambda 15211000 304220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05495e+03 1.22525e+04 3.45361e+01 8.03776e+01 -9.06455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45668e+04 -1.52360e+04 -1.25026e+05 3.16335e+04 -9.33924e+04 Temperature Pressure (bar) Constr. rmsd 3.02590e+02 1.18831e+02 1.91503e-04 DD step 15211499 load imb.: force 22.0% Step Time Lambda 15211500 304230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97268e+03 1.22050e+04 2.88768e+01 5.83167e+01 -9.08896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48980e+04 -1.51153e+04 -1.25638e+05 3.13263e+04 -9.43118e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 9.49149e+00 1.91014e-04 DD step 15211999 load imb.: force 19.0% Step Time Lambda 15212000 304240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27116e+03 1.21928e+04 2.84687e+01 5.33485e+01 -9.13778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51666e+04 -1.53068e+04 -1.26305e+05 3.12886e+04 -9.50169e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 1.47188e+01 1.87069e-04 DD step 15212499 load imb.: force 20.2% Step Time Lambda 15212500 304250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90590e+03 1.22002e+04 1.50975e+01 6.36536e+01 -9.13687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47289e+04 -1.51679e+04 -1.26081e+05 3.11637e+04 -9.49170e+04 Temperature Pressure (bar) Constr. rmsd 2.98096e+02 3.27028e+01 1.89813e-04 DD step 15212999 load imb.: force 19.0% Step Time Lambda 15213000 304260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05682e+03 1.22707e+04 2.72100e+01 7.44596e+01 -9.10628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53483e+04 -1.53137e+04 -1.26296e+05 3.15245e+04 -9.47710e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 -1.19451e+01 1.95894e-04 DD step 15213499 load imb.: force 21.0% Step Time Lambda 15213500 304270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98590e+03 1.21044e+04 3.52412e+01 4.53785e+01 -9.07226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47400e+04 -1.51400e+04 -1.25432e+05 3.14182e+04 -9.40136e+04 Temperature Pressure (bar) Constr. rmsd 3.00530e+02 2.45531e+01 1.96039e-04 DD step 15213999 load imb.: force 21.8% Step Time Lambda 15214000 304280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16094e+03 1.23376e+04 4.22290e+01 6.35358e+01 -9.16991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49367e+04 -1.52598e+04 -1.26291e+05 3.14926e+04 -9.47988e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 -2.13909e+01 1.88190e-04 DD step 15214499 load imb.: force 17.6% Step Time Lambda 15214500 304290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16646e+03 1.19813e+04 2.82370e+01 4.94664e+01 -9.14086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44332e+04 -1.51510e+04 -1.25767e+05 3.05395e+04 -9.52279e+04 Temperature Pressure (bar) Constr. rmsd 2.92125e+02 2.68558e+01 1.94865e-04 DD step 15214999 load imb.: force 17.1% Step Time Lambda 15215000 304300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20105e+03 1.21372e+04 2.47563e+01 5.69892e+01 -9.11853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51666e+04 -1.52316e+04 -1.26164e+05 3.14855e+04 -9.46781e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 4.06980e+01 1.97030e-04 DD step 15215499 load imb.: force 21.9% Step Time Lambda 15215500 304310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03948e+03 1.21863e+04 3.53652e+01 9.56911e+01 -9.12945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49105e+04 -1.50604e+04 -1.25909e+05 3.11099e+04 -9.47987e+04 Temperature Pressure (bar) Constr. rmsd 2.97582e+02 1.06807e+02 2.04283e-04 DD step 15215999 load imb.: force 18.8% Step Time Lambda 15216000 304320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98022e+03 1.23455e+04 2.02066e+01 7.12272e+01 -9.07024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51248e+04 -1.52666e+04 -1.25677e+05 3.15344e+04 -9.41422e+04 Temperature Pressure (bar) Constr. rmsd 3.01642e+02 -1.20433e+01 1.96188e-04 DD step 15216499 load imb.: force 19.5% Step Time Lambda 15216500 304330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01889e+03 1.23883e+04 3.86056e+01 6.75107e+01 -9.10971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56811e+04 -1.52993e+04 -1.26564e+05 3.11419e+04 -9.54224e+04 Temperature Pressure (bar) Constr. rmsd 2.97888e+02 1.02659e+02 2.04002e-04 DD step 15216999 load imb.: force 18.3% Step Time Lambda 15217000 304340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10020e+03 1.21143e+04 2.42751e+01 6.40875e+01 -9.00691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51002e+04 -1.52284e+04 -1.25095e+05 3.11114e+04 -9.39835e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 4.76216e+01 1.95219e-04 DD step 15217499 load imb.: force 20.2% Step Time Lambda 15217500 304350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03691e+03 1.24561e+04 3.01324e+01 6.52234e+01 -9.05465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48506e+04 -1.53220e+04 -1.25131e+05 3.12363e+04 -9.38943e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 5.84650e+01 1.90786e-04 DD step 15217999 load imb.: force 19.8% Step Time Lambda 15218000 304360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21490e+03 1.25173e+04 2.19501e+01 4.54706e+01 -9.04977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53476e+04 -1.54932e+04 -1.25539e+05 3.13809e+04 -9.41579e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 5.39604e+00 1.87806e-04 DD step 15218499 load imb.: force 18.3% Step Time Lambda 15218500 304370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14575e+03 1.22140e+04 1.93756e+01 6.08296e+01 -9.10771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52780e+04 -1.52592e+04 -1.26174e+05 3.15731e+04 -9.46013e+04 Temperature Pressure (bar) Constr. rmsd 3.02012e+02 6.13858e+01 1.93987e-04 DD step 15218999 load imb.: force 19.6% Step Time Lambda 15219000 304380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07080e+03 1.22395e+04 2.12119e+01 7.56306e+01 -9.15537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47784e+04 -1.54555e+04 -1.26380e+05 3.12706e+04 -9.51098e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 -7.64007e+00 1.83023e-04 DD step 15219499 load imb.: force 18.4% Step Time Lambda 15219500 304390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10050e+03 1.24577e+04 2.32535e+01 6.96844e+01 -9.17638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44471e+04 -1.53339e+04 -1.25894e+05 3.13294e+04 -9.45643e+04 Temperature Pressure (bar) Constr. rmsd 2.99681e+02 -3.28364e+01 2.03503e-04 DD step 15219999 load imb.: force 19.5% Step Time Lambda 15220000 304400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90379e+03 1.21924e+04 2.98498e+01 5.18121e+01 -9.08647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42797e+04 -1.52046e+04 -1.25171e+05 3.10962e+04 -9.40750e+04 Temperature Pressure (bar) Constr. rmsd 2.97450e+02 -1.48132e+02 1.84413e-04 DD step 15220499 load imb.: force 19.9% Step Time Lambda 15220500 304410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07732e+03 1.23824e+04 2.73280e+01 6.48637e+01 -9.06437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47138e+04 -1.54056e+04 -1.25211e+05 3.18596e+04 -9.33515e+04 Temperature Pressure (bar) Constr. rmsd 3.04753e+02 -1.12371e+02 2.08860e-04 DD step 15220999 load imb.: force 23.4% Step Time Lambda 15221000 304420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07405e+03 1.22182e+04 1.96567e+01 6.08982e+01 -9.11609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46672e+04 -1.53388e+04 -1.25794e+05 3.19580e+04 -9.38360e+04 Temperature Pressure (bar) Constr. rmsd 3.05694e+02 -2.22810e+01 1.95817e-04 DD step 15221499 load imb.: force 19.7% Step Time Lambda 15221500 304430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97730e+03 1.21927e+04 3.39404e+01 6.50957e+01 -9.10771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42432e+04 -1.52923e+04 -1.25343e+05 3.11013e+04 -9.42422e+04 Temperature Pressure (bar) Constr. rmsd 2.97499e+02 -2.00296e+01 1.92925e-04 DD step 15221999 load imb.: force 16.9% Step Time Lambda 15222000 304440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24836e+03 1.18159e+04 2.68161e+01 5.34280e+01 -9.14463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38088e+04 -1.49856e+04 -1.25096e+05 3.18552e+04 -9.32410e+04 Temperature Pressure (bar) Constr. rmsd 3.04711e+02 -3.34050e+01 1.92155e-04 DD step 15222499 load imb.: force 21.5% Step Time Lambda 15222500 304450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00033e+03 1.24929e+04 2.60962e+01 6.98979e+01 -9.10897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51915e+04 -1.53959e+04 -1.26088e+05 3.10274e+04 -9.50605e+04 Temperature Pressure (bar) Constr. rmsd 2.96792e+02 4.33311e+01 1.92495e-04 DD step 15222999 load imb.: force 18.3% Step Time Lambda 15223000 304460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04715e+03 1.21990e+04 4.70630e+01 6.06627e+01 -9.14701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43070e+04 -1.53294e+04 -1.25753e+05 3.15103e+04 -9.42422e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 -5.63454e+01 1.99891e-04 DD step 15223499 load imb.: force 21.7% Step Time Lambda 15223500 304470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84971e+03 1.24979e+04 4.53685e+01 4.74075e+01 -9.12543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49563e+04 -1.52955e+04 -1.26066e+05 3.13101e+04 -9.47556e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 -5.66794e+01 2.08782e-04 DD step 15223999 load imb.: force 20.7% Step Time Lambda 15224000 304480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08582e+03 1.22559e+04 1.55741e+01 5.49714e+01 -9.13084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51809e+04 -1.51982e+04 -1.26275e+05 3.14630e+04 -9.48122e+04 Temperature Pressure (bar) Constr. rmsd 3.00959e+02 8.48147e+01 1.89880e-04 DD step 15224499 load imb.: force 18.2% Step Time Lambda 15224500 304490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15043e+03 1.23685e+04 4.24143e+01 5.07699e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49364e+04 -1.51865e+04 -1.25668e+05 3.13438e+04 -9.43245e+04 Temperature Pressure (bar) Constr. rmsd 2.99818e+02 5.16899e+01 2.14116e-04 DD step 15224999 load imb.: force 17.8% Step Time Lambda 15225000 304500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13340e+03 1.23628e+04 1.48013e+01 4.01966e+01 -9.11314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57781e+04 -1.53624e+04 -1.26721e+05 3.11434e+04 -9.55773e+04 Temperature Pressure (bar) Constr. rmsd 2.97902e+02 6.78435e+01 1.95433e-04 DD step 15225499 load imb.: force 18.4% Step Time Lambda 15225500 304510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00482e+03 1.22056e+04 2.00016e+01 5.71377e+01 -9.10509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48629e+04 -1.52999e+04 -1.25926e+05 3.15233e+04 -9.44028e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 -1.14311e+02 1.90881e-04 DD step 15225999 load imb.: force 18.2% Step Time Lambda 15226000 304520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04821e+03 1.23322e+04 2.34898e+01 3.78047e+01 -9.10414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50818e+04 -1.53234e+04 -1.26005e+05 3.13141e+04 -9.46909e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 -4.61649e+01 2.01405e-04 DD step 15226499 load imb.: force 18.6% Step Time Lambda 15226500 304530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97831e+03 1.22882e+04 3.21295e+01 7.94713e+01 -9.08199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50547e+04 -1.52974e+04 -1.25794e+05 3.11069e+04 -9.46871e+04 Temperature Pressure (bar) Constr. rmsd 2.97552e+02 -7.97918e+01 2.05755e-04 DD step 15226999 load imb.: force 21.1% Step Time Lambda 15227000 304540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08087e+03 1.23671e+04 3.97944e+01 6.72253e+01 -9.16711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45937e+04 -1.53851e+04 -1.26095e+05 3.10721e+04 -9.50229e+04 Temperature Pressure (bar) Constr. rmsd 2.97219e+02 -1.08417e+02 1.97619e-04 DD step 15227499 load imb.: force 19.7% Step Time Lambda 15227500 304550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25611e+03 1.21583e+04 2.02907e+01 6.22207e+01 -9.09123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48215e+04 -1.53478e+04 -1.25585e+05 3.17231e+04 -9.38616e+04 Temperature Pressure (bar) Constr. rmsd 3.03447e+02 -1.62693e+01 1.91456e-04 DD step 15227999 load imb.: force 21.8% Step Time Lambda 15228000 304560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03221e+03 1.23145e+04 2.50399e+01 4.85964e+01 -9.07903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49732e+04 -1.52994e+04 -1.25643e+05 3.13038e+04 -9.43388e+04 Temperature Pressure (bar) Constr. rmsd 2.99436e+02 4.67148e+00 1.88531e-04 DD step 15228499 load imb.: force 19.2% Step Time Lambda 15228500 304570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00408e+03 1.25257e+04 2.55961e+01 7.03432e+01 -9.09959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54461e+04 -1.54067e+04 -1.26223e+05 3.11008e+04 -9.51222e+04 Temperature Pressure (bar) Constr. rmsd 2.97494e+02 1.40504e+02 2.04390e-04 DD step 15228999 load imb.: force 22.1% Step Time Lambda 15229000 304580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94706e+03 1.24291e+04 3.39748e+01 6.10757e+01 -9.15536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52795e+04 -1.53614e+04 -1.26723e+05 3.15802e+04 -9.51431e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 -8.50657e+01 1.98209e-04 DD step 15229499 load imb.: force 21.3% Step Time Lambda 15229500 304590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89750e+03 1.21753e+04 3.37545e+01 5.85336e+01 -9.09362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47568e+04 -1.52036e+04 -1.25731e+05 3.13717e+04 -9.43597e+04 Temperature Pressure (bar) Constr. rmsd 3.00085e+02 -1.23849e+01 1.99090e-04 DD step 15229999 load imb.: force 18.3% Step Time Lambda 15230000 304600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09723e+03 1.23084e+04 3.27596e+01 5.32081e+01 -9.09783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45120e+04 -1.53461e+04 -1.25345e+05 3.14318e+04 -9.39131e+04 Temperature Pressure (bar) Constr. rmsd 3.00660e+02 -1.04501e+02 2.00739e-04 DD step 15230499 load imb.: force 19.8% Step Time Lambda 15230500 304610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93751e+03 1.21347e+04 4.70817e+01 4.77360e+01 -9.07778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45256e+04 -1.51268e+04 -1.25263e+05 3.14481e+04 -9.38151e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 2.89986e+01 2.05750e-04 DD step 15230999 load imb.: force 19.8% Step Time Lambda 15231000 304620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02409e+03 1.22429e+04 2.33727e+01 8.62010e+01 -9.08324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51695e+04 -1.52424e+04 -1.25868e+05 3.15436e+04 -9.43241e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 8.58989e+01 2.06556e-04 DD step 15231499 load imb.: force 18.7% Step Time Lambda 15231500 304630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98676e+03 1.23802e+04 2.59112e+01 5.44454e+01 -9.10906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51269e+04 -1.53266e+04 -1.26097e+05 3.17595e+04 -9.43372e+04 Temperature Pressure (bar) Constr. rmsd 3.03796e+02 -2.73758e+01 1.93628e-04 DD step 15231999 load imb.: force 18.4% Step Time Lambda 15232000 304640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91935e+03 1.22476e+04 3.03096e+01 4.87231e+01 -9.11062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50088e+04 -1.52841e+04 -1.26153e+05 3.11630e+04 -9.49901e+04 Temperature Pressure (bar) Constr. rmsd 2.98089e+02 8.08103e+00 1.93149e-04 DD step 15232499 load imb.: force 18.0% Step Time Lambda 15232500 304650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14224e+03 1.23964e+04 1.89167e+01 5.55493e+01 -9.07681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52101e+04 -1.54311e+04 -1.25796e+05 3.12629e+04 -9.45333e+04 Temperature Pressure (bar) Constr. rmsd 2.99045e+02 3.38755e+01 1.93149e-04 DD step 15232999 load imb.: force 18.1% Step Time Lambda 15233000 304660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18694e+03 1.22483e+04 4.52020e+01 8.15609e+01 -9.15890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44694e+04 -1.52018e+04 -1.25698e+05 3.12897e+04 -9.44085e+04 Temperature Pressure (bar) Constr. rmsd 2.99301e+02 3.18110e+01 1.91416e-04 DD step 15233499 load imb.: force 19.3% Step Time Lambda 15233500 304670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13249e+03 1.21619e+04 2.44268e+01 6.77297e+01 -9.13520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42055e+04 -1.50974e+04 -1.25268e+05 3.14214e+04 -9.38470e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 -2.47517e+01 1.89963e-04 DD step 15233999 load imb.: force 18.5% Step Time Lambda 15234000 304680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23487e+03 1.23219e+04 1.55209e+01 7.14083e+01 -9.17078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48142e+04 -1.52967e+04 -1.26175e+05 3.12773e+04 -9.48976e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 -5.36770e+01 1.85251e-04 DD step 15234499 load imb.: force 16.6% Step Time Lambda 15234500 304690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23321e+03 1.22623e+04 3.04541e+01 7.42607e+01 -9.13650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50519e+04 -1.53428e+04 -1.26159e+05 3.16162e+04 -9.45432e+04 Temperature Pressure (bar) Constr. rmsd 3.02424e+02 -1.24199e+02 1.95410e-04 DD step 15234999 load imb.: force 19.1% Step Time Lambda 15235000 304700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99028e+03 1.22917e+04 1.83182e+01 4.98633e+01 -9.06731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47926e+04 -1.53528e+04 -1.25468e+05 3.14850e+04 -9.39833e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 -1.90743e+01 1.99516e-04 DD step 15235499 load imb.: force 25.4% Step Time Lambda 15235500 304710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05109e+03 1.21974e+04 2.63394e+01 7.08388e+01 -9.12461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47282e+04 -1.54445e+04 -1.26073e+05 3.12327e+04 -9.48404e+04 Temperature Pressure (bar) Constr. rmsd 2.98756e+02 7.18399e+01 1.86869e-04 DD step 15235999 load imb.: force 23.8% Step Time Lambda 15236000 304720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96923e+03 1.23299e+04 3.90373e+01 5.23888e+01 -9.12829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56257e+04 -1.54890e+04 -1.27007e+05 3.12290e+04 -9.57781e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 -8.58824e+01 1.90873e-04 DD step 15236499 load imb.: force 17.8% Step Time Lambda 15236500 304730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00107e+03 1.23816e+04 2.18740e+01 5.00849e+01 -9.07974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44645e+04 -1.53403e+04 -1.25148e+05 3.13659e+04 -9.37817e+04 Temperature Pressure (bar) Constr. rmsd 3.00030e+02 3.41502e+01 2.06884e-04 DD step 15236999 load imb.: force 19.8% Step Time Lambda 15237000 304740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95060e+03 1.22065e+04 2.08328e+01 6.89031e+01 -9.13745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47751e+04 -1.51884e+04 -1.26091e+05 3.12114e+04 -9.48798e+04 Temperature Pressure (bar) Constr. rmsd 2.98553e+02 5.68279e+01 1.95926e-04 DD step 15237499 load imb.: force 18.2% Step Time Lambda 15237500 304750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14789e+03 1.24289e+04 2.42153e+01 5.99948e+01 -9.08426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49722e+04 -1.54179e+04 -1.25572e+05 3.09592e+04 -9.46126e+04 Temperature Pressure (bar) Constr. rmsd 2.96140e+02 5.64906e+01 1.80581e-04 DD step 15237999 load imb.: force 19.5% Step Time Lambda 15238000 304760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90992e+03 1.24868e+04 3.19340e+01 8.83699e+01 -9.09446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45434e+04 -1.52636e+04 -1.25235e+05 3.09850e+04 -9.42496e+04 Temperature Pressure (bar) Constr. rmsd 2.96387e+02 -6.50340e+00 1.94056e-04 DD step 15238499 load imb.: force 18.9% Step Time Lambda 15238500 304770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09341e+03 1.21990e+04 3.27688e+01 6.63414e+01 -9.11837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54614e+04 -1.54438e+04 -1.26697e+05 3.15216e+04 -9.51758e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 3.65876e+00 1.97322e-04 DD step 15238999 load imb.: force 22.2% Step Time Lambda 15239000 304780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09257e+03 1.23045e+04 3.26798e+01 5.80722e+01 -9.17330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52882e+04 -1.55104e+04 -1.27044e+05 3.14875e+04 -9.55562e+04 Temperature Pressure (bar) Constr. rmsd 3.01193e+02 6.95062e+00 2.06637e-04 DD step 15239499 load imb.: force 20.7% Step Time Lambda 15239500 304790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98207e+03 1.24715e+04 2.39243e+01 7.41101e+01 -9.11554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54300e+04 -1.53886e+04 -1.26422e+05 3.12143e+04 -9.52081e+04 Temperature Pressure (bar) Constr. rmsd 2.98580e+02 6.54103e+01 1.83515e-04 DD step 15239999 load imb.: force 22.5% Step Time Lambda 15240000 304800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98615e+03 1.21817e+04 2.72941e+01 5.49679e+01 -9.08553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45969e+04 -1.52504e+04 -1.25453e+05 3.12350e+04 -9.42175e+04 Temperature Pressure (bar) Constr. rmsd 2.98778e+02 -1.38432e+02 1.93837e-04 DD step 15240499 load imb.: force 19.3% Step Time Lambda 15240500 304810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01257e+03 1.23713e+04 2.70790e+01 3.99821e+01 -9.09112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51655e+04 -1.53677e+04 -1.25993e+05 3.17893e+04 -9.42041e+04 Temperature Pressure (bar) Constr. rmsd 3.04080e+02 7.22628e+01 2.05602e-04 DD step 15240999 load imb.: force 18.5% Step Time Lambda 15241000 304820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00876e+03 1.23101e+04 2.26527e+01 6.89157e+01 -9.12117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49514e+04 -1.51509e+04 -1.25904e+05 3.08114e+04 -9.50922e+04 Temperature Pressure (bar) Constr. rmsd 2.94726e+02 -6.54162e+01 1.97387e-04 DD step 15241499 load imb.: force 19.5% Step Time Lambda 15241500 304830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15448e+03 1.22830e+04 1.85754e+01 6.36748e+01 -9.04504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46908e+04 -1.52677e+04 -1.24889e+05 3.13566e+04 -9.35325e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 -2.87366e+01 2.09138e-04 DD step 15241999 load imb.: force 20.7% Step Time Lambda 15242000 304840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90143e+03 1.21651e+04 1.58711e+01 7.12705e+01 -9.07627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.51000e+04 -1.25488e+05 3.16625e+04 -9.38259e+04 Temperature Pressure (bar) Constr. rmsd 3.02868e+02 -7.30163e+01 2.05489e-04 DD step 15242499 load imb.: force 19.5% Step Time Lambda 15242500 304850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09045e+03 1.23405e+04 3.01436e+01 5.28063e+01 -9.15499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43579e+04 -1.53084e+04 -1.25702e+05 3.11661e+04 -9.45363e+04 Temperature Pressure (bar) Constr. rmsd 2.98119e+02 1.79885e+01 2.04741e-04 DD step 15242999 load imb.: force 19.6% Step Time Lambda 15243000 304860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15519e+03 1.23722e+04 4.57931e+01 5.70551e+01 -9.09070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52750e+04 -1.54044e+04 -1.25956e+05 3.16105e+04 -9.43457e+04 Temperature Pressure (bar) Constr. rmsd 3.02369e+02 1.78717e+01 2.03471e-04 DD step 15243499 load imb.: force 19.5% Step Time Lambda 15243500 304870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84673e+03 1.24479e+04 2.04169e+01 5.73795e+01 -9.09209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52682e+04 -1.52825e+04 -1.26099e+05 3.13588e+04 -9.47404e+04 Temperature Pressure (bar) Constr. rmsd 2.99962e+02 9.06832e+01 2.03704e-04 DD step 15243999 load imb.: force 20.7% Step Time Lambda 15244000 304880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19795e+03 1.22650e+04 2.50648e+01 7.57275e+01 -9.17818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44384e+04 -1.52773e+04 -1.25934e+05 3.12310e+04 -9.47029e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 3.33854e+00 2.00092e-04 DD step 15244499 load imb.: force 19.6% Step Time Lambda 15244500 304890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09356e+03 1.23593e+04 4.33739e+01 5.78786e+01 -9.14401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43727e+04 -1.52881e+04 -1.25547e+05 3.14162e+04 -9.41306e+04 Temperature Pressure (bar) Constr. rmsd 3.00511e+02 -1.56578e+01 1.99204e-04 DD step 15244999 load imb.: force 16.8% Step Time Lambda 15245000 304900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04259e+03 1.20417e+04 2.65941e+01 8.97914e+01 -9.11803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45530e+04 -1.51833e+04 -1.25716e+05 3.15261e+04 -9.41898e+04 Temperature Pressure (bar) Constr. rmsd 3.01562e+02 -3.02507e+01 1.90571e-04 DD step 15245499 load imb.: force 19.1% Step Time Lambda 15245500 304910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14614e+03 1.21541e+04 3.74142e+01 4.92717e+01 -9.14031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45266e+04 -1.53523e+04 -1.25895e+05 3.12854e+04 -9.46097e+04 Temperature Pressure (bar) Constr. rmsd 2.99260e+02 -5.05123e+01 1.99436e-04 DD step 15245999 load imb.: force 22.4% Step Time Lambda 15246000 304920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18199e+03 1.22080e+04 3.54471e+01 6.82084e+01 -9.13637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43044e+04 -1.52520e+04 -1.25427e+05 3.16180e+04 -9.38085e+04 Temperature Pressure (bar) Constr. rmsd 3.02442e+02 1.58706e+01 1.93960e-04 DD step 15246499 load imb.: force 19.4% Step Time Lambda 15246500 304930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23955e+03 1.23384e+04 2.10314e+01 6.09737e+01 -9.08753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48677e+04 -1.53646e+04 -1.25448e+05 3.16178e+04 -9.38299e+04 Temperature Pressure (bar) Constr. rmsd 3.02439e+02 3.07209e+01 1.97390e-04 DD step 15246999 load imb.: force 27.2% Step Time Lambda 15247000 304940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95958e+03 1.23251e+04 3.34713e+01 4.41897e+01 -9.12381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49014e+04 -1.52276e+04 -1.26005e+05 3.11962e+04 -9.48085e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 -3.32021e+01 1.99028e-04 DD step 15247499 load imb.: force 20.0% Step Time Lambda 15247500 304950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06923e+03 1.23273e+04 2.06005e+01 7.08201e+01 -9.10988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48949e+04 -1.54163e+04 -1.25922e+05 3.11451e+04 -9.47769e+04 Temperature Pressure (bar) Constr. rmsd 2.97918e+02 -1.62932e+01 1.87381e-04 DD step 15247999 load imb.: force 18.2% Step Time Lambda 15248000 304960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08922e+03 1.22551e+04 2.45520e+01 6.77897e+01 -9.14827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45253e+04 -1.52239e+04 -1.25795e+05 3.14390e+04 -9.43562e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 -1.36239e+01 1.90524e-04 DD step 15248499 load imb.: force 18.3% Step Time Lambda 15248500 304970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12795e+03 1.23250e+04 3.14229e+01 6.73902e+01 -9.14855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42513e+04 -1.52883e+04 -1.25473e+05 3.12760e+04 -9.41974e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 -1.03421e+02 1.95748e-04 DD step 15248999 load imb.: force 16.9% Step Time Lambda 15249000 304980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95131e+03 1.22210e+04 2.93172e+01 5.35268e+01 -9.08589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48293e+04 -1.53231e+04 -1.25756e+05 3.12611e+04 -9.44950e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 -6.17725e+01 1.98798e-04 DD step 15249499 load imb.: force 17.0% Step Time Lambda 15249500 304990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88962e+03 1.22826e+04 3.96207e+01 7.11881e+01 -9.11888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46310e+04 -1.51390e+04 -1.25676e+05 3.16778e+04 -9.39980e+04 Temperature Pressure (bar) Constr. rmsd 3.03013e+02 1.85438e+00 1.99313e-04 DD step 15249999 load imb.: force 18.5% Step Time Lambda 15250000 305000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08455e+03 1.24164e+04 3.81605e+01 6.75374e+01 -9.09888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52860e+04 -1.53143e+04 -1.25982e+05 3.10932e+04 -9.48891e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 -2.61936e+01 2.00185e-04 DD step 15250499 load imb.: force 17.3% Step Time Lambda 15250500 305010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08568e+03 1.21375e+04 5.87806e+01 5.66201e+01 -9.10640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52491e+04 -1.52235e+04 -1.26198e+05 3.15898e+04 -9.46082e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 1.29695e+02 1.90471e-04 DD step 15250999 load imb.: force 19.7% Step Time Lambda 15251000 305020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96832e+03 1.23301e+04 2.75716e+01 8.26256e+01 -9.06344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51121e+04 -1.52865e+04 -1.25624e+05 3.12195e+04 -9.44048e+04 Temperature Pressure (bar) Constr. rmsd 2.98630e+02 2.80686e+01 1.94524e-04 DD step 15251499 load imb.: force 19.8% Step Time Lambda 15251500 305030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21422e+03 1.22069e+04 2.76282e+01 7.57484e+01 -9.11373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47477e+04 -1.52383e+04 -1.25599e+05 3.07435e+04 -9.48552e+04 Temperature Pressure (bar) Constr. rmsd 2.94077e+02 1.04327e+02 1.87888e-04 DD step 15251999 load imb.: force 19.3% Step Time Lambda 15252000 305040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27625e+03 1.24719e+04 3.85947e+01 5.84731e+01 -9.09252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54311e+04 -1.54717e+04 -1.25983e+05 3.14361e+04 -9.45467e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 -1.13328e+01 2.03746e-04 DD step 15252499 load imb.: force 17.8% Step Time Lambda 15252500 305050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04254e+03 1.21742e+04 2.75516e+01 6.80903e+01 -9.07512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41182e+04 -1.52573e+04 -1.24814e+05 3.11524e+04 -9.36620e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 -9.48078e+00 2.01059e-04 DD step 15252999 load imb.: force 17.5% Step Time Lambda 15253000 305060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08914e+03 1.20325e+04 3.17865e+01 6.63967e+01 -9.09639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48950e+04 -1.52931e+04 -1.25932e+05 3.15199e+04 -9.44124e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 7.68084e+00 2.04663e-04 DD step 15253499 load imb.: force 18.2% Step Time Lambda 15253500 305070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03321e+03 1.23069e+04 3.24143e+01 5.25808e+01 -9.11036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52232e+04 -1.54179e+04 -1.26320e+05 3.14317e+04 -9.48879e+04 Temperature Pressure (bar) Constr. rmsd 3.00660e+02 9.85569e+00 1.97061e-04 DD step 15253999 load imb.: force 20.5% Step Time Lambda 15254000 305080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05746e+03 1.24527e+04 3.71807e+01 6.55193e+01 -9.06691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53695e+04 -1.53282e+04 -1.25754e+05 3.12635e+04 -9.44904e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 -1.19495e+01 2.01347e-04 DD step 15254499 load imb.: force 22.1% Step Time Lambda 15254500 305090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25710e+03 1.24740e+04 2.59098e+01 4.11219e+01 -9.11086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47183e+04 -1.55381e+04 -1.25567e+05 3.08894e+04 -9.46775e+04 Temperature Pressure (bar) Constr. rmsd 2.95472e+02 1.18954e+01 1.81925e-04 DD step 15254999 load imb.: force 19.1% Step Time Lambda 15255000 305100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15753e+03 1.21036e+04 2.32522e+01 6.68974e+01 -9.14819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43974e+04 -1.51904e+04 -1.25718e+05 3.11767e+04 -9.45416e+04 Temperature Pressure (bar) Constr. rmsd 2.98220e+02 -6.05016e+01 1.88875e-04 DD step 15255499 load imb.: force 21.0% Step Time Lambda 15255500 305110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09929e+03 1.22973e+04 3.06142e+01 5.98689e+01 -9.17564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48053e+04 -1.51869e+04 -1.26262e+05 3.14836e+04 -9.47779e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 -1.87961e+01 1.92142e-04 DD step 15255999 load imb.: force 20.9% Step Time Lambda 15256000 305120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02850e+03 1.23675e+04 2.23495e+01 5.41616e+01 -9.11476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44632e+04 -1.53726e+04 -1.25511e+05 3.12888e+04 -9.42221e+04 Temperature Pressure (bar) Constr. rmsd 2.99293e+02 -7.65454e+01 2.03872e-04 DD step 15256499 load imb.: force 19.8% Step Time Lambda 15256500 305130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87132e+03 1.23851e+04 3.78029e+01 7.89974e+01 -9.12639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47201e+04 -1.52861e+04 -1.25897e+05 3.12273e+04 -9.46696e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 -2.97263e+01 1.94581e-04 DD step 15256999 load imb.: force 20.1% Step Time Lambda 15257000 305140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20119e+03 1.23392e+04 2.50324e+01 5.57521e+01 -9.13350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52324e+04 -1.52067e+04 -1.26153e+05 3.13830e+04 -9.47699e+04 Temperature Pressure (bar) Constr. rmsd 3.00194e+02 -2.97547e+01 1.96471e-04 DD step 15257499 load imb.: force 20.5% Step Time Lambda 15257500 305150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95614e+03 1.20397e+04 3.62219e+01 6.99059e+01 -9.06577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41541e+04 -1.52380e+04 -1.24948e+05 3.11986e+04 -9.37492e+04 Temperature Pressure (bar) Constr. rmsd 2.98430e+02 3.17224e+01 1.93430e-04 DD step 15257999 load imb.: force 18.6% Step Time Lambda 15258000 305160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17745e+03 1.22346e+04 1.90163e+01 6.90363e+01 -9.12679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46077e+04 -1.52972e+04 -1.25673e+05 3.15947e+04 -9.40781e+04 Temperature Pressure (bar) Constr. rmsd 3.02218e+02 -5.47305e+00 1.93736e-04 DD step 15258499 load imb.: force 21.9% Step Time Lambda 15258500 305170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05589e+03 1.19852e+04 2.17380e+01 5.64829e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44785e+04 -1.50904e+04 -1.25745e+05 3.12999e+04 -9.44456e+04 Temperature Pressure (bar) Constr. rmsd 2.99399e+02 4.40936e+01 1.86254e-04 DD step 15258999 load imb.: force 18.8% Step Time Lambda 15259000 305180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93396e+03 1.20791e+04 2.91374e+01 4.28135e+01 -9.13297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50270e+04 -1.51447e+04 -1.26416e+05 3.15848e+04 -9.48316e+04 Temperature Pressure (bar) Constr. rmsd 3.02124e+02 6.29677e+01 2.04610e-04 DD step 15259499 load imb.: force 19.2% Step Time Lambda 15259500 305190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11182e+03 1.23444e+04 2.69747e+01 5.02827e+01 -9.11650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53024e+04 -1.53812e+04 -1.26315e+05 3.10890e+04 -9.52262e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 -3.76985e+01 1.88394e-04 DD step 15259999 load imb.: force 19.3% Step Time Lambda 15260000 305200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00655e+03 1.24656e+04 2.99660e+01 4.94338e+01 -9.06875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46061e+04 -1.52510e+04 -1.24993e+05 3.13941e+04 -9.35990e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 1.69061e+01 2.02966e-04 DD step 15260499 load imb.: force 17.8% Step Time Lambda 15260500 305210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11530e+03 1.21269e+04 3.95481e+01 5.56726e+01 -9.07404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43959e+04 -1.52894e+04 -1.25088e+05 3.14151e+04 -9.36732e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 -2.37666e+01 1.94956e-04 DD step 15260999 load imb.: force 19.3% Step Time Lambda 15261000 305220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26541e+03 1.23128e+04 3.46040e+01 6.32445e+01 -9.10435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44434e+04 -1.53552e+04 -1.25166e+05 3.15585e+04 -9.36075e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 -4.88087e+01 1.99197e-04 DD step 15261499 load imb.: force 25.2% Step Time Lambda 15261500 305230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10974e+03 1.21669e+04 1.61511e+01 5.03088e+01 -9.05998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46248e+04 -1.53605e+04 -1.25242e+05 3.14604e+04 -9.37815e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 5.33721e+01 1.95906e-04 DD step 15261999 load imb.: force 16.7% Step Time Lambda 15262000 305240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93714e+03 1.22826e+04 2.62473e+01 5.86486e+01 -9.08365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44846e+04 -1.52720e+04 -1.25288e+05 3.10157e+04 -9.42726e+04 Temperature Pressure (bar) Constr. rmsd 2.96680e+02 -8.71934e+01 1.83100e-04 DD step 15262499 load imb.: force 17.8% Step Time Lambda 15262500 305250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17973e+03 1.21961e+04 2.96288e+01 6.49458e+01 -9.15339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48083e+04 -1.52600e+04 -1.26132e+05 3.18245e+04 -9.43074e+04 Temperature Pressure (bar) Constr. rmsd 3.04417e+02 -2.40992e+01 2.07816e-04 DD step 15262999 load imb.: force 21.2% Step Time Lambda 15263000 305260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01508e+03 1.20361e+04 2.41908e+01 4.59363e+01 -9.11167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44413e+04 -1.52111e+04 -1.25648e+05 3.14356e+04 -9.42122e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 1.08558e+02 1.98486e-04 DD step 15263499 load imb.: force 17.2% Step Time Lambda 15263500 305270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90538e+03 1.22474e+04 1.75986e+01 5.95682e+01 -9.07457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47265e+04 -1.51657e+04 -1.25408e+05 3.14499e+04 -9.39580e+04 Temperature Pressure (bar) Constr. rmsd 3.00834e+02 -1.75907e+01 1.90899e-04 DD step 15263999 load imb.: force 20.9% Step Time Lambda 15264000 305280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02830e+03 1.22746e+04 2.89848e+01 7.24433e+01 -9.11143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44815e+04 -1.52640e+04 -1.25455e+05 3.18965e+04 -9.35589e+04 Temperature Pressure (bar) Constr. rmsd 3.05106e+02 -3.09482e+01 2.11116e-04 DD step 15264499 load imb.: force 18.5% Step Time Lambda 15264500 305290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17098e+03 1.21655e+04 3.55152e+01 3.48750e+01 -9.13778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45819e+04 -1.50595e+04 -1.25612e+05 3.16032e+04 -9.40091e+04 Temperature Pressure (bar) Constr. rmsd 3.02300e+02 -1.63887e+01 2.00466e-04 DD step 15264999 load imb.: force 23.4% Step Time Lambda 15265000 305300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05764e+03 1.21555e+04 2.19900e+01 5.05885e+01 -9.12437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44486e+04 -1.52064e+04 -1.25613e+05 3.14047e+04 -9.42082e+04 Temperature Pressure (bar) Constr. rmsd 3.00402e+02 -6.28753e+01 1.93952e-04 DD step 15265499 load imb.: force 19.7% Step Time Lambda 15265500 305310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19943e+03 1.23257e+04 3.09503e+01 6.68490e+01 -9.15169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48046e+04 -1.54007e+04 -1.26099e+05 3.12211e+04 -9.48781e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 -6.82705e+01 1.97026e-04 DD step 15265999 load imb.: force 19.0% Step Time Lambda 15266000 305320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07710e+03 1.23888e+04 2.23644e+01 4.72321e+01 -9.07403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48617e+04 -1.53488e+04 -1.25415e+05 3.12900e+04 -9.41252e+04 Temperature Pressure (bar) Constr. rmsd 2.99304e+02 -6.90293e+01 1.93702e-04 DD step 15266499 load imb.: force 20.3% Step Time Lambda 15266500 305330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87348e+03 1.22651e+04 2.13827e+01 5.63730e+01 -9.08643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47371e+04 -1.52352e+04 -1.25620e+05 3.16329e+04 -9.39874e+04 Temperature Pressure (bar) Constr. rmsd 3.02584e+02 4.86590e+01 1.83566e-04 DD step 15266999 load imb.: force 20.3% Step Time Lambda 15267000 305340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08471e+03 1.25373e+04 2.62778e+01 5.25632e+01 -9.10262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.53715e+04 -1.25496e+05 3.14177e+04 -9.40779e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 7.79572e+01 1.94967e-04 DD step 15267499 load imb.: force 20.6% Step Time Lambda 15267500 305350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06750e+03 1.26178e+04 1.98163e+01 5.05146e+01 -9.09397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51204e+04 -1.55044e+04 -1.25809e+05 3.15953e+04 -9.42136e+04 Temperature Pressure (bar) Constr. rmsd 3.02225e+02 -5.23830e+01 1.91933e-04 DD step 15267999 load imb.: force 20.3% Step Time Lambda 15268000 305360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11474e+03 1.22916e+04 2.90909e+01 5.62273e+01 -9.14151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45197e+04 -1.53085e+04 -1.25752e+05 3.11959e+04 -9.45557e+04 Temperature Pressure (bar) Constr. rmsd 2.98404e+02 -4.97835e+01 1.96546e-04 DD step 15268499 load imb.: force 16.9% Step Time Lambda 15268500 305370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14571e+03 1.23928e+04 3.32386e+01 4.89648e+01 -9.09242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51541e+04 -1.52640e+04 -1.25721e+05 3.11860e+04 -9.45354e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 1.06740e+02 1.99988e-04 DD step 15268999 load imb.: force 18.7% Step Time Lambda 15269000 305380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98384e+03 1.21507e+04 2.24447e+01 6.69557e+01 -9.03952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47520e+04 -1.51178e+04 -1.25041e+05 3.11360e+04 -9.39050e+04 Temperature Pressure (bar) Constr. rmsd 2.97831e+02 1.32077e+01 1.99728e-04 DD step 15269499 load imb.: force 19.5% Step Time Lambda 15269500 305390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90051e+03 1.21897e+04 3.35203e+01 7.12557e+01 -9.10037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44097e+04 -1.50332e+04 -1.25252e+05 3.16532e+04 -9.35984e+04 Temperature Pressure (bar) Constr. rmsd 3.02778e+02 -2.30641e+01 1.96229e-04 DD step 15269999 load imb.: force 18.6% Step Time Lambda 15270000 305400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27365e+03 1.23547e+04 2.37959e+01 5.24374e+01 -9.15337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54659e+04 -1.54403e+04 -1.26735e+05 3.17402e+04 -9.49951e+04 Temperature Pressure (bar) Constr. rmsd 3.03610e+02 1.32888e+02 1.96981e-04 DD step 15270499 load imb.: force 21.2% Step Time Lambda 15270500 305410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91140e+03 1.21656e+04 2.10690e+01 5.12576e+01 -9.07836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48237e+04 -1.52305e+04 -1.25688e+05 3.17602e+04 -9.39283e+04 Temperature Pressure (bar) Constr. rmsd 3.03801e+02 7.43631e+01 1.88908e-04 DD step 15270999 load imb.: force 19.2% Step Time Lambda 15271000 305420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25121e+03 1.21170e+04 3.24422e+01 6.56707e+01 -9.04278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51903e+04 -1.52358e+04 -1.25388e+05 3.14305e+04 -9.39570e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 -2.16032e+00 2.00550e-04 DD step 15271499 load imb.: force 19.7% Step Time Lambda 15271500 305430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90605e+03 1.22963e+04 2.30011e+01 5.09865e+01 -9.08514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49422e+04 -1.53554e+04 -1.25873e+05 3.19428e+04 -9.39300e+04 Temperature Pressure (bar) Constr. rmsd 3.05548e+02 9.30435e+01 2.06743e-04 DD step 15271999 load imb.: force 20.0% Step Time Lambda 15272000 305440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04572e+03 1.24245e+04 2.48398e+01 7.88933e+01 -9.07908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58327e+04 -1.54632e+04 -1.26513e+05 3.16401e+04 -9.48725e+04 Temperature Pressure (bar) Constr. rmsd 3.02653e+02 1.20929e+02 1.93113e-04 DD step 15272499 load imb.: force 16.9% Step Time Lambda 15272500 305450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08187e+03 1.25413e+04 1.60312e+01 7.47797e+01 -9.11198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55529e+04 -1.52877e+04 -1.26246e+05 3.10525e+04 -9.51940e+04 Temperature Pressure (bar) Constr. rmsd 2.97032e+02 4.20714e+01 2.02362e-04 DD step 15272999 load imb.: force 20.9% Step Time Lambda 15273000 305460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13880e+03 1.21194e+04 2.96477e+01 4.62903e+01 -9.08199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47855e+04 -1.53023e+04 -1.25574e+05 3.12235e+04 -9.43500e+04 Temperature Pressure (bar) Constr. rmsd 2.98668e+02 -2.50097e+01 2.04962e-04 DD step 15273499 load imb.: force 22.6% Step Time Lambda 15273500 305470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08182e+03 1.23328e+04 2.41348e+01 5.79809e+01 -9.16468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48608e+04 -1.53217e+04 -1.26333e+05 3.12852e+04 -9.50474e+04 Temperature Pressure (bar) Constr. rmsd 2.99258e+02 8.58248e+01 2.03386e-04 DD step 15273999 load imb.: force 17.3% Step Time Lambda 15274000 305480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14026e+03 1.23320e+04 3.19612e+01 6.68685e+01 -9.06490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46226e+04 -1.52316e+04 -1.24932e+05 3.13882e+04 -9.35438e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 1.14834e+01 1.89891e-04 DD step 15274499 load imb.: force 18.9% Step Time Lambda 15274500 305490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93147e+03 1.24234e+04 2.39077e+01 7.29604e+01 -9.09904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50380e+04 -1.52881e+04 -1.25865e+05 3.17073e+04 -9.41575e+04 Temperature Pressure (bar) Constr. rmsd 3.03296e+02 1.31298e+01 1.87264e-04 DD step 15274999 load imb.: force 16.1% Step Time Lambda 15275000 305500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20141e+03 1.21630e+04 2.63272e+01 6.64361e+01 -9.14675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46997e+04 -1.52420e+04 -1.25952e+05 3.19222e+04 -9.40298e+04 Temperature Pressure (bar) Constr. rmsd 3.05352e+02 1.22042e+02 2.06729e-04 DD step 15275499 load imb.: force 19.4% Step Time Lambda 15275500 305510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02712e+03 1.21812e+04 2.42922e+01 8.55158e+01 -9.11991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46798e+04 -1.51860e+04 -1.25747e+05 3.14688e+04 -9.42779e+04 Temperature Pressure (bar) Constr. rmsd 3.01015e+02 -1.94181e+01 1.90360e-04 DD step 15275999 load imb.: force 17.0% Step Time Lambda 15276000 305520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11066e+03 1.23529e+04 2.69521e+01 7.23635e+01 -9.11644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51502e+04 -1.53562e+04 -1.26108e+05 3.14065e+04 -9.47014e+04 Temperature Pressure (bar) Constr. rmsd 3.00418e+02 2.10220e+01 1.90151e-04 DD step 15276499 load imb.: force 19.8% Step Time Lambda 15276500 305530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21113e+03 1.23430e+04 3.43775e+01 5.65985e+01 -9.09024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51991e+04 -1.54696e+04 -1.25926e+05 3.14359e+04 -9.44901e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 -2.34084e+01 1.94384e-04 DD step 15276999 load imb.: force 18.4% Step Time Lambda 15277000 305540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88641e+03 1.24708e+04 2.32560e+01 6.52626e+01 -9.08990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50221e+04 -1.53850e+04 -1.25860e+05 3.13246e+04 -9.45358e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 3.59090e+01 1.93633e-04 DD step 15277499 load imb.: force 17.9% Step Time Lambda 15277500 305550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13488e+03 1.23257e+04 2.82929e+01 6.51000e+01 -9.12718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56532e+04 -1.52671e+04 -1.26638e+05 3.15782e+04 -9.50601e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 -2.31468e+01 1.95586e-04 DD step 15277999 load imb.: force 19.3% Step Time Lambda 15278000 305560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12071e+03 1.22314e+04 2.81540e+01 5.65656e+01 -9.08589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46049e+04 -1.51921e+04 -1.25219e+05 3.12606e+04 -9.39585e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 4.67068e+01 2.02815e-04 DD step 15278499 load imb.: force 24.5% Step Time Lambda 15278500 305570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96834e+03 1.22826e+04 1.80638e+01 4.77494e+01 -9.11853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49904e+04 -1.52757e+04 -1.26135e+05 3.16708e+04 -9.44639e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 -4.27379e+01 1.90214e-04 DD step 15278999 load imb.: force 17.4% Step Time Lambda 15279000 305580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08888e+03 1.22096e+04 1.89663e+01 6.34559e+01 -9.10956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51690e+04 -1.52418e+04 -1.26126e+05 3.11571e+04 -9.49684e+04 Temperature Pressure (bar) Constr. rmsd 2.98033e+02 4.66579e+01 2.03737e-04 DD step 15279499 load imb.: force 21.9% Step Time Lambda 15279500 305590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98623e+03 1.21927e+04 2.70203e+01 5.07920e+01 -9.09678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53608e+04 -1.54212e+04 -1.26493e+05 3.16066e+04 -9.48865e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 -1.90371e+01 1.85383e-04 DD step 15279999 load imb.: force 19.8% Step Time Lambda 15280000 305600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05203e+03 1.22324e+04 2.08095e+01 6.45959e+01 -9.09373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46880e+04 -1.52264e+04 -1.25482e+05 3.14183e+04 -9.40636e+04 Temperature Pressure (bar) Constr. rmsd 3.00531e+02 5.11393e+01 1.90671e-04 DD step 15280499 load imb.: force 19.6% Step Time Lambda 15280500 305610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99775e+03 1.22353e+04 3.27877e+01 5.72013e+01 -9.12279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45891e+04 -1.53306e+04 -1.25825e+05 3.11316e+04 -9.46929e+04 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 -1.29629e+01 1.93486e-04 DD step 15280999 load imb.: force 21.0% Step Time Lambda 15281000 305620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95477e+03 1.22646e+04 4.05483e+01 7.34818e+01 -9.15476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44511e+04 -1.50636e+04 -1.25729e+05 3.10891e+04 -9.46398e+04 Temperature Pressure (bar) Constr. rmsd 2.97382e+02 7.04354e+01 1.94843e-04 DD step 15281499 load imb.: force 18.2% Step Time Lambda 15281500 305630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20047e+03 1.22209e+04 3.26227e+01 4.05214e+01 -9.12226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49867e+04 -1.53517e+04 -1.26066e+05 3.13626e+04 -9.47038e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 1.87239e+01 1.90853e-04 DD step 15281999 load imb.: force 21.4% Step Time Lambda 15282000 305640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03915e+03 1.20185e+04 2.39554e+01 6.10708e+01 -9.10546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45996e+04 -1.51491e+04 -1.25661e+05 3.13260e+04 -9.43346e+04 Temperature Pressure (bar) Constr. rmsd 2.99648e+02 8.62032e+01 2.00617e-04 DD step 15282499 load imb.: force 23.0% Step Time Lambda 15282500 305650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18664e+03 1.22860e+04 3.17414e+01 7.39818e+01 -9.05707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47005e+04 -1.53493e+04 -1.25042e+05 3.13235e+04 -9.37186e+04 Temperature Pressure (bar) Constr. rmsd 2.99624e+02 5.26958e+01 2.00034e-04 DD step 15282999 load imb.: force 21.4% Step Time Lambda 15283000 305660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01318e+03 1.24224e+04 2.96190e+01 4.99572e+01 -9.14195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49089e+04 -1.52496e+04 -1.26063e+05 3.15027e+04 -9.45601e+04 Temperature Pressure (bar) Constr. rmsd 3.01339e+02 -1.56996e+01 1.83899e-04 DD step 15283499 load imb.: force 18.7% Step Time Lambda 15283500 305670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14671e+03 1.22089e+04 2.48386e+01 5.73958e+01 -9.06764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50169e+04 -1.52691e+04 -1.25525e+05 3.16645e+04 -9.38600e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 9.32215e+01 1.92424e-04 DD step 15283999 load imb.: force 20.7% Step Time Lambda 15284000 305680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07627e+03 1.23440e+04 3.63479e+01 6.19736e+01 -9.06836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53314e+04 -1.53135e+04 -1.25810e+05 3.14464e+04 -9.43635e+04 Temperature Pressure (bar) Constr. rmsd 3.00800e+02 3.61452e+01 1.95889e-04 DD step 15284499 load imb.: force 18.8% Step Time Lambda 15284500 305690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08034e+03 1.21766e+04 2.56918e+01 5.70492e+01 -9.06068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48374e+04 -1.53288e+04 -1.25433e+05 3.11202e+04 -9.43130e+04 Temperature Pressure (bar) Constr. rmsd 2.97680e+02 5.89301e+01 1.90863e-04 DD step 15284999 load imb.: force 20.4% Step Time Lambda 15285000 305700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07150e+03 1.22001e+04 1.61513e+01 7.17365e+01 -9.16221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43524e+04 -1.52037e+04 -1.25819e+05 3.18593e+04 -9.39595e+04 Temperature Pressure (bar) Constr. rmsd 3.04750e+02 -5.80279e+01 2.08201e-04 DD step 15285499 load imb.: force 18.7% Step Time Lambda 15285500 305710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97180e+03 1.23813e+04 2.39998e+01 6.65130e+01 -9.10377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49234e+04 -1.54016e+04 -1.25919e+05 3.13845e+04 -9.45347e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -1.27575e+01 1.91311e-04 DD step 15285999 load imb.: force 19.6% Step Time Lambda 15286000 305720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03411e+03 1.24191e+04 3.56300e+01 5.26143e+01 -9.15499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53154e+04 -1.53482e+04 -1.26672e+05 3.13651e+04 -9.53070e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 -4.71602e+01 2.04251e-04 DD step 15286499 load imb.: force 19.5% Step Time Lambda 15286500 305730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14908e+03 1.22743e+04 3.31475e+01 5.86092e+01 -9.09122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44092e+04 -1.51251e+04 -1.24931e+05 3.13657e+04 -9.35657e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 4.83234e+01 1.97971e-04 DD step 15286999 load imb.: force 20.4% Step Time Lambda 15287000 305740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04796e+03 1.22951e+04 4.37215e+01 6.78173e+01 -9.14802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48146e+04 -1.52519e+04 -1.26092e+05 3.12355e+04 -9.48566e+04 Temperature Pressure (bar) Constr. rmsd 2.98782e+02 -5.99643e+01 1.90674e-04 DD step 15287499 load imb.: force 17.8% Step Time Lambda 15287500 305750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18611e+03 1.21527e+04 3.52443e+01 6.60841e+01 -9.09544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47037e+04 -1.51994e+04 -1.25417e+05 3.13115e+04 -9.41058e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 -3.65557e+01 1.95674e-04 DD step 15287999 load imb.: force 17.2% Step Time Lambda 15288000 305760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10123e+03 1.22028e+04 3.43837e+01 4.97215e+01 -9.12320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50374e+04 -1.53464e+04 -1.26228e+05 3.11628e+04 -9.50650e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 -1.72218e+02 1.86545e-04 DD step 15288499 load imb.: force 19.4% Step Time Lambda 15288500 305770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08433e+03 1.23199e+04 4.05726e+01 5.57057e+01 -9.04666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52725e+04 -1.52332e+04 -1.25472e+05 3.15135e+04 -9.39583e+04 Temperature Pressure (bar) Constr. rmsd 3.01442e+02 8.39511e+01 1.98290e-04 DD step 15288999 load imb.: force 20.0% Step Time Lambda 15289000 305780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04002e+03 1.23702e+04 2.88134e+01 6.97090e+01 -9.08734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54941e+04 -1.53053e+04 -1.26164e+05 3.08605e+04 -9.53035e+04 Temperature Pressure (bar) Constr. rmsd 2.95196e+02 6.44688e+01 1.88768e-04 DD step 15289499 load imb.: force 19.3% Step Time Lambda 15289500 305790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05143e+03 1.24502e+04 2.22627e+01 6.69689e+01 -9.11889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50237e+04 -1.54887e+04 -1.26110e+05 3.12073e+04 -9.49031e+04 Temperature Pressure (bar) Constr. rmsd 2.98513e+02 -2.18657e+01 1.95275e-04 DD step 15289999 load imb.: force 19.6% Step Time Lambda 15290000 305800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12483e+03 1.21937e+04 4.13386e+01 5.02187e+01 -9.10565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47070e+04 -1.52711e+04 -1.25625e+05 3.09388e+04 -9.46858e+04 Temperature Pressure (bar) Constr. rmsd 2.95944e+02 5.05018e+01 2.05243e-04 DD step 15290499 load imb.: force 18.5% Step Time Lambda 15290500 305810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95177e+03 1.21649e+04 3.28094e+01 5.09507e+01 -9.10909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43262e+04 -1.51857e+04 -1.25402e+05 3.12524e+04 -9.41500e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 8.84188e+01 1.96768e-04 DD step 15290999 load imb.: force 16.8% Step Time Lambda 15291000 305820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14614e+03 1.20164e+04 3.28046e+01 6.70965e+01 -9.11202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40247e+04 -1.51418e+04 -1.25024e+05 3.13026e+04 -9.37216e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 -6.56529e+01 1.95807e-04 DD step 15291499 load imb.: force 23.4% Step Time Lambda 15291500 305830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95811e+03 1.22461e+04 2.03681e+01 7.40121e+01 -9.06181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46785e+04 -1.51906e+04 -1.25189e+05 3.15497e+04 -9.36389e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 5.82146e+01 2.08336e-04 DD step 15291999 load imb.: force 25.6% Step Time Lambda 15292000 305840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24588e+03 1.21254e+04 2.23975e+01 9.53658e+01 -9.08180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48141e+04 -1.52216e+04 -1.25365e+05 3.18321e+04 -9.35325e+04 Temperature Pressure (bar) Constr. rmsd 3.04489e+02 -1.49151e+01 1.93520e-04 DD step 15292499 load imb.: force 22.4% Step Time Lambda 15292500 305850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91544e+03 1.22978e+04 3.87531e+01 6.12804e+01 -9.10909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47924e+04 -1.51515e+04 -1.25722e+05 3.13837e+04 -9.43378e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 -5.38640e+01 1.88330e-04 DD step 15292999 load imb.: force 17.7% Step Time Lambda 15293000 305860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21638e+03 1.21748e+04 4.50767e+01 5.77961e+01 -9.04248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49051e+04 -1.53140e+04 -1.25150e+05 3.18142e+04 -9.33358e+04 Temperature Pressure (bar) Constr. rmsd 3.04318e+02 5.83386e+01 2.05060e-04 DD step 15293499 load imb.: force 19.4% Step Time Lambda 15293500 305870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11885e+03 1.24276e+04 4.00904e+01 6.38360e+01 -9.16284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52795e+04 -1.54890e+04 -1.26747e+05 3.12771e+04 -9.54695e+04 Temperature Pressure (bar) Constr. rmsd 2.99181e+02 3.91473e+01 1.97850e-04 DD step 15293999 load imb.: force 22.3% Step Time Lambda 15294000 305880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98351e+03 1.23461e+04 2.73126e+01 6.08318e+01 -9.08711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45643e+04 -1.51770e+04 -1.25195e+05 3.08668e+04 -9.43279e+04 Temperature Pressure (bar) Constr. rmsd 2.95256e+02 1.61820e+01 1.96491e-04 DD step 15294499 load imb.: force 17.1% Step Time Lambda 15294500 305890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94551e+03 1.23008e+04 3.44371e+01 8.54667e+01 -9.12516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54544e+04 -1.53613e+04 -1.26701e+05 3.12969e+04 -9.54042e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 -5.58873e+01 1.89791e-04 DD step 15294999 load imb.: force 17.6% Step Time Lambda 15295000 305900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98043e+03 1.24721e+04 3.28410e+01 7.25472e+01 -9.07815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49611e+04 -1.53672e+04 -1.25552e+05 3.11269e+04 -9.44251e+04 Temperature Pressure (bar) Constr. rmsd 2.97744e+02 -5.08452e+01 1.91210e-04 DD step 15295499 load imb.: force 18.7% Step Time Lambda 15295500 305910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03281e+03 1.23355e+04 2.43614e+01 5.73245e+01 -9.13892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49067e+04 -1.51676e+04 -1.26014e+05 3.13772e+04 -9.46363e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 7.89069e+01 1.90689e-04 DD step 15295999 load imb.: force 22.9% Step Time Lambda 15296000 305920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93022e+03 1.23784e+04 4.92141e+01 5.24390e+01 -9.13886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50184e+04 -1.52244e+04 -1.26221e+05 3.12493e+04 -9.49718e+04 Temperature Pressure (bar) Constr. rmsd 2.98915e+02 -3.69282e+00 1.99582e-04 DD step 15296499 load imb.: force 19.7% Step Time Lambda 15296500 305930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16439e+03 1.23924e+04 2.64241e+01 5.62854e+01 -9.13213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50159e+04 -1.53032e+04 -1.26001e+05 3.15705e+04 -9.44304e+04 Temperature Pressure (bar) Constr. rmsd 3.01987e+02 1.50730e+02 1.89235e-04 DD step 15296999 load imb.: force 20.9% Step Time Lambda 15297000 305940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13149e+03 1.22491e+04 2.75289e+01 5.92763e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46033e+04 -1.52844e+04 -1.25478e+05 3.12987e+04 -9.41796e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 8.35492e+01 1.94105e-04 DD step 15297499 load imb.: force 19.5% Step Time Lambda 15297500 305950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99146e+03 1.23070e+04 2.29526e+01 7.40622e+01 -9.12986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44235e+04 -1.51934e+04 -1.25520e+05 3.13434e+04 -9.41767e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 -3.35877e+01 1.96444e-04 DD step 15297999 load imb.: force 17.9% Step Time Lambda 15298000 305960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02238e+03 1.20269e+04 3.38796e+01 6.82268e+01 -9.11452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41612e+04 -1.50452e+04 -1.25200e+05 3.12971e+04 -9.39031e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 2.01105e+00 1.87541e-04 DD step 15298499 load imb.: force 17.6% Step Time Lambda 15298500 305970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98797e+03 1.22013e+04 3.96054e+01 5.46612e+01 -9.13530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47773e+04 -1.50969e+04 -1.25944e+05 3.12135e+04 -9.47303e+04 Temperature Pressure (bar) Constr. rmsd 2.98573e+02 2.08397e+01 1.89442e-04 DD step 15298999 load imb.: force 20.8% Step Time Lambda 15299000 305980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05703e+03 1.24258e+04 3.32173e+01 4.92018e+01 -9.14596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51534e+04 -1.53804e+04 -1.26428e+05 3.13063e+04 -9.51218e+04 Temperature Pressure (bar) Constr. rmsd 2.99460e+02 5.44956e+00 1.84317e-04 DD step 15299499 load imb.: force 17.3% Step Time Lambda 15299500 305990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93904e+03 1.22978e+04 2.23994e+01 6.91203e+01 -9.11994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47297e+04 -1.53061e+04 -1.25907e+05 3.12301e+04 -9.46766e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 -1.50010e+01 1.96290e-04 DD step 15299999 load imb.: force 18.3% Step Time Lambda 15300000 306000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15638e+03 1.24036e+04 2.75720e+01 8.10366e+01 -9.10931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54168e+04 -1.53040e+04 -1.26145e+05 3.13236e+04 -9.48217e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 -4.56261e+01 1.97952e-04 DD step 15300499 load imb.: force 21.3% Step Time Lambda 15300500 306010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04872e+03 1.23134e+04 4.30994e+01 5.84624e+01 -9.07046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47818e+04 -1.53622e+04 -1.25385e+05 3.11044e+04 -9.42805e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 -1.61642e+02 1.88533e-04 DD step 15300999 load imb.: force 21.1% Step Time Lambda 15301000 306020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94257e+03 1.23921e+04 3.29742e+01 6.77951e+01 -9.10341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47774e+04 -1.52892e+04 -1.25665e+05 3.09579e+04 -9.47074e+04 Temperature Pressure (bar) Constr. rmsd 2.96127e+02 -4.27440e+01 1.97634e-04 DD step 15301499 load imb.: force 19.0% Step Time Lambda 15301500 306030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18805e+03 1.25131e+04 4.12903e+01 6.52114e+01 -9.08382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49697e+04 -1.55117e+04 -1.25512e+05 3.13477e+04 -9.41643e+04 Temperature Pressure (bar) Constr. rmsd 2.99856e+02 -7.79215e+01 2.02058e-04 DD step 15301999 load imb.: force 17.8% Step Time Lambda 15302000 306040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30810e+03 1.22657e+04 2.45338e+01 5.68445e+01 -9.08700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48761e+04 -1.53570e+04 -1.25448e+05 3.11709e+04 -9.42770e+04 Temperature Pressure (bar) Constr. rmsd 2.98164e+02 -6.12192e+01 1.97865e-04 DD step 15302499 load imb.: force 19.0% Step Time Lambda 15302500 306050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99946e+03 1.23803e+04 2.49772e+01 5.90205e+01 -9.08063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51837e+04 -1.52185e+04 -1.25745e+05 3.14791e+04 -9.42656e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 4.63580e+01 1.92144e-04 DD step 15302999 load imb.: force 23.4% Step Time Lambda 15303000 306060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40568e+03 1.23592e+04 4.06101e+01 6.55516e+01 -9.17162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51936e+04 -1.54391e+04 -1.26478e+05 3.10584e+04 -9.54195e+04 Temperature Pressure (bar) Constr. rmsd 2.97089e+02 1.19026e+01 1.91546e-04 DD step 15303499 load imb.: force 21.5% Step Time Lambda 15303500 306070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91437e+03 1.22913e+04 2.68311e+01 6.39520e+01 -9.11000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50272e+04 -1.51394e+04 -1.25970e+05 3.07731e+04 -9.51970e+04 Temperature Pressure (bar) Constr. rmsd 2.94360e+02 1.63502e+02 1.97844e-04 DD step 15303999 load imb.: force 18.2% Step Time Lambda 15304000 306080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88964e+03 1.23491e+04 2.20164e+01 3.70970e+01 -9.08243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46898e+04 -1.51846e+04 -1.25401e+05 3.14092e+04 -9.39916e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 4.39596e+01 1.94868e-04 DD step 15304499 load imb.: force 17.4% Step Time Lambda 15304500 306090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06981e+03 1.23031e+04 3.12622e+01 4.43751e+01 -9.12028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50588e+04 -1.53040e+04 -1.26117e+05 3.09704e+04 -9.51466e+04 Temperature Pressure (bar) Constr. rmsd 2.96247e+02 -1.21436e+02 1.91603e-04 DD step 15304999 load imb.: force 17.0% Step Time Lambda 15305000 306100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20644e+03 1.22065e+04 1.97927e+01 5.71431e+01 -9.10801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47238e+04 -1.53437e+04 -1.25658e+05 3.06465e+04 -9.50113e+04 Temperature Pressure (bar) Constr. rmsd 2.93148e+02 7.84717e+01 1.94918e-04 DD step 15305499 load imb.: force 16.4% Step Time Lambda 15305500 306110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08577e+03 1.21822e+04 3.45123e+01 4.92438e+01 -9.14685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47308e+04 -1.53242e+04 -1.26172e+05 3.10969e+04 -9.50750e+04 Temperature Pressure (bar) Constr. rmsd 2.97457e+02 -2.48151e+01 1.84363e-04 DD step 15305999 load imb.: force 20.1% Step Time Lambda 15306000 306120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12892e+03 1.22508e+04 3.73885e+01 4.34753e+01 -9.13157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48889e+04 -1.53734e+04 -1.26117e+05 3.12985e+04 -9.48189e+04 Temperature Pressure (bar) Constr. rmsd 2.99385e+02 -8.28437e+01 1.99747e-04 DD step 15306499 load imb.: force 19.6% Step Time Lambda 15306500 306130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99959e+03 1.21344e+04 3.59857e+01 6.36286e+01 -9.13226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43938e+04 -1.51193e+04 -1.25602e+05 3.13467e+04 -9.42554e+04 Temperature Pressure (bar) Constr. rmsd 2.99847e+02 -6.72803e+01 1.92482e-04 DD step 15306999 load imb.: force 18.9% Step Time Lambda 15307000 306140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10837e+03 1.23093e+04 2.74883e+01 7.59274e+01 -9.10860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52032e+04 -1.54186e+04 -1.26187e+05 3.11153e+04 -9.50715e+04 Temperature Pressure (bar) Constr. rmsd 2.97633e+02 6.94867e+00 1.94024e-04 DD step 15307499 load imb.: force 22.2% Step Time Lambda 15307500 306150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04829e+03 1.23273e+04 1.52438e+01 8.36026e+01 -9.08699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51744e+04 -1.53557e+04 -1.25926e+05 3.14886e+04 -9.44369e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 -8.64279e+01 1.93157e-04 DD step 15307999 load imb.: force 21.4% Step Time Lambda 15308000 306160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00466e+03 1.21416e+04 2.08113e+01 4.47129e+01 -9.10022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50883e+04 -1.52171e+04 -1.26096e+05 3.08027e+04 -9.52932e+04 Temperature Pressure (bar) Constr. rmsd 2.94643e+02 -2.93195e+01 1.82379e-04 DD step 15308499 load imb.: force 20.6% Step Time Lambda 15308500 306170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30428e+03 1.22248e+04 2.64564e+01 4.80533e+01 -9.13589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48023e+04 -1.52957e+04 -1.25853e+05 3.13115e+04 -9.45417e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 1.72728e+01 1.92354e-04 DD step 15308999 load imb.: force 17.1% Step Time Lambda 15309000 306180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97422e+03 1.21146e+04 2.81495e+01 6.53973e+01 -9.08891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46485e+04 -1.52055e+04 -1.25561e+05 3.14070e+04 -9.41538e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 -4.02502e+01 1.86542e-04 DD step 15309499 load imb.: force 21.5% Step Time Lambda 15309500 306190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93756e+03 1.20350e+04 2.36592e+01 5.82540e+01 -9.09977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41910e+04 -1.50832e+04 -1.25217e+05 3.16749e+04 -9.35424e+04 Temperature Pressure (bar) Constr. rmsd 3.02986e+02 3.42594e+00 1.90266e-04 DD step 15309999 load imb.: force 22.0% Step Time Lambda 15310000 306200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03327e+03 1.21644e+04 2.69060e+01 5.15334e+01 -9.06016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55611e+04 -1.52860e+04 -1.26173e+05 3.12756e+04 -9.48970e+04 Temperature Pressure (bar) Constr. rmsd 2.99166e+02 4.66909e+01 1.96638e-04 DD step 15310499 load imb.: force 20.9% Step Time Lambda 15310500 306210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13439e+03 1.21530e+04 4.04102e+01 6.41678e+01 -9.16534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48655e+04 -1.52175e+04 -1.26344e+05 3.12186e+04 -9.51259e+04 Temperature Pressure (bar) Constr. rmsd 2.98621e+02 -2.46964e+00 1.95660e-04 DD step 15310999 load imb.: force 21.1% Step Time Lambda 15311000 306220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22388e+03 1.24001e+04 4.24127e+01 5.95024e+01 -9.17194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48906e+04 -1.53816e+04 -1.26266e+05 3.18977e+04 -9.43680e+04 Temperature Pressure (bar) Constr. rmsd 3.05117e+02 4.92823e+01 1.98211e-04 DD step 15311499 load imb.: force 20.7% Step Time Lambda 15311500 306230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92869e+03 1.20774e+04 2.90934e+01 5.68566e+01 -9.12131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45974e+04 -1.51101e+04 -1.25829e+05 3.11541e+04 -9.46745e+04 Temperature Pressure (bar) Constr. rmsd 2.98004e+02 -2.94490e+01 1.93960e-04 DD step 15311999 load imb.: force 17.2% Step Time Lambda 15312000 306240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89253e+03 1.22769e+04 2.12400e+01 4.57961e+01 -9.14609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52267e+04 -1.52330e+04 -1.26684e+05 3.16372e+04 -9.50469e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 5.54781e+01 2.00748e-04 DD step 15312499 load imb.: force 16.9% Step Time Lambda 15312500 306250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98689e+03 1.23143e+04 3.98862e+01 4.92028e+01 -9.14069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49522e+04 -1.53087e+04 -1.26278e+05 3.13855e+04 -9.48920e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 -8.50798e+00 1.96344e-04 DD step 15312999 load imb.: force 18.9% Step Time Lambda 15313000 306260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15859e+03 1.22397e+04 3.57696e+01 5.33554e+01 -9.14430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44690e+04 -1.53123e+04 -1.25737e+05 3.16259e+04 -9.41111e+04 Temperature Pressure (bar) Constr. rmsd 3.02517e+02 2.11044e+01 1.85191e-04 DD step 15313499 load imb.: force 18.3% Step Time Lambda 15313500 306270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02087e+03 1.22318e+04 2.59964e+01 5.27377e+01 -9.11403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47918e+04 -1.51498e+04 -1.25751e+05 3.16353e+04 -9.41152e+04 Temperature Pressure (bar) Constr. rmsd 3.02607e+02 -1.10628e+02 1.98140e-04 DD step 15313999 load imb.: force 24.0% Step Time Lambda 15314000 306280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09130e+03 1.25809e+04 1.98837e+01 5.12454e+01 -9.14644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56940e+04 -1.53759e+04 -1.26791e+05 3.13645e+04 -9.54265e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 -3.46400e+00 2.03805e-04 DD step 15314499 load imb.: force 17.8% Step Time Lambda 15314500 306290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92631e+03 1.20939e+04 2.61309e+01 5.70240e+01 -9.17436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49097e+04 -1.50559e+04 -1.26606e+05 3.17137e+04 -9.48921e+04 Temperature Pressure (bar) Constr. rmsd 3.03357e+02 6.32750e+01 1.97174e-04 DD step 15314999 load imb.: force 22.1% Step Time Lambda 15315000 306300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18155e+03 1.22884e+04 2.83183e+01 6.27132e+01 -9.07384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48535e+04 -1.53793e+04 -1.25410e+05 3.10105e+04 -9.43997e+04 Temperature Pressure (bar) Constr. rmsd 2.96631e+02 9.87780e+00 1.96676e-04 DD step 15315499 load imb.: force 19.3% Step Time Lambda 15315500 306310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11078e+03 1.21706e+04 3.50681e+01 6.59014e+01 -9.06404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43473e+04 -1.52483e+04 -1.24854e+05 3.12167e+04 -9.36368e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 3.34006e+01 1.87328e-04 DD step 15315999 load imb.: force 23.5% Step Time Lambda 15316000 306320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08250e+03 1.23507e+04 2.90465e+01 7.08572e+01 -9.04771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52436e+04 -1.52775e+04 -1.25465e+05 3.20587e+04 -9.34064e+04 Temperature Pressure (bar) Constr. rmsd 3.06657e+02 9.46318e+01 1.99020e-04 DD step 15316499 load imb.: force 18.5% Step Time Lambda 15316500 306330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90137e+03 1.22156e+04 3.58667e+01 5.23482e+01 -9.15536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46006e+04 -1.51205e+04 -1.26069e+05 3.12536e+04 -9.48159e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 5.16754e+01 1.94033e-04 DD step 15316999 load imb.: force 23.2% Step Time Lambda 15317000 306340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93086e+03 1.24818e+04 3.18978e+01 5.27572e+01 -9.12283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51849e+04 -1.51222e+04 -1.26038e+05 3.12730e+04 -9.47650e+04 Temperature Pressure (bar) Constr. rmsd 2.99142e+02 6.15699e+01 2.00603e-04 DD step 15317499 load imb.: force 22.3% Step Time Lambda 15317500 306350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07055e+03 1.23064e+04 2.93923e+01 7.56659e+01 -9.11284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46252e+04 -1.52839e+04 -1.25555e+05 3.15868e+04 -9.39686e+04 Temperature Pressure (bar) Constr. rmsd 3.02144e+02 -2.74526e+01 2.01771e-04 DD step 15317999 load imb.: force 24.0% Step Time Lambda 15318000 306360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06431e+03 1.21139e+04 3.45846e+01 5.44133e+01 -9.12987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48435e+04 -1.51359e+04 -1.26011e+05 3.12820e+04 -9.47290e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 -9.38615e+01 1.98151e-04 DD step 15318499 load imb.: force 21.8% Step Time Lambda 15318500 306370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04416e+03 1.23980e+04 2.91076e+01 6.60907e+01 -9.09331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53743e+04 -1.54455e+04 -1.26215e+05 3.09909e+04 -9.52246e+04 Temperature Pressure (bar) Constr. rmsd 2.96443e+02 6.50133e+01 1.81433e-04 DD step 15318999 load imb.: force 24.8% Step Time Lambda 15319000 306380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06618e+03 1.22599e+04 1.98983e+01 6.67646e+01 -9.13932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47730e+04 -1.52487e+04 -1.26002e+05 3.11469e+04 -9.48552e+04 Temperature Pressure (bar) Constr. rmsd 2.97935e+02 1.18694e+01 1.91568e-04 DD step 15319499 load imb.: force 19.3% Step Time Lambda 15319500 306390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19033e+03 1.22994e+04 2.85101e+01 5.31106e+01 -9.16184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48437e+04 -1.53194e+04 -1.26210e+05 3.16668e+04 -9.45432e+04 Temperature Pressure (bar) Constr. rmsd 3.02908e+02 2.59520e+01 1.88301e-04 DD step 15319999 load imb.: force 19.5% Step Time Lambda 15320000 306400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22335e+03 1.23647e+04 1.89918e+01 5.69850e+01 -9.08563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46902e+04 -1.53508e+04 -1.25233e+05 3.17171e+04 -9.35161e+04 Temperature Pressure (bar) Constr. rmsd 3.03390e+02 6.79152e+01 1.99620e-04 DD step 15320499 load imb.: force 19.0% Step Time Lambda 15320500 306410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90122e+03 1.22063e+04 1.74795e+01 6.21576e+01 -9.10937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45452e+04 -1.51885e+04 -1.25640e+05 3.14834e+04 -9.41569e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 -3.46457e+01 1.89323e-04 DD step 15320999 load imb.: force 21.3% Step Time Lambda 15321000 306420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97643e+03 1.24029e+04 2.77858e+01 4.20856e+01 -9.15602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44441e+04 -1.52470e+04 -1.25802e+05 3.13876e+04 -9.44145e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 -6.70199e+01 1.95353e-04 DD step 15321499 load imb.: force 21.6% Step Time Lambda 15321500 306430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24659e+03 1.22264e+04 3.16615e+01 6.20057e+01 -9.14220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45460e+04 -1.52688e+04 -1.25670e+05 3.16917e+04 -9.39784e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 4.63983e+01 1.96395e-04 DD step 15321999 load imb.: force 17.7% Step Time Lambda 15322000 306440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97416e+03 1.22028e+04 3.31077e+01 6.69877e+01 -9.11240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45884e+04 -1.51807e+04 -1.25616e+05 3.12704e+04 -9.43457e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 -5.53379e+01 1.90549e-04 DD step 15322499 load imb.: force 19.7% Step Time Lambda 15322500 306450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08659e+03 1.20167e+04 1.72722e+01 7.45788e+01 -9.12660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41223e+04 -1.51270e+04 -1.25320e+05 3.14766e+04 -9.38436e+04 Temperature Pressure (bar) Constr. rmsd 3.01089e+02 4.21403e+01 1.90122e-04 DD step 15322999 load imb.: force 20.6% Step Time Lambda 15323000 306460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11476e+03 1.21271e+04 2.95606e+01 6.52557e+01 -9.15977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38349e+04 -1.51080e+04 -1.25204e+05 3.14013e+04 -9.38027e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 3.74611e+01 2.05198e-04 Writing checkpoint, step 15323015 at Fri Nov 28 00:02:35 2014 DD step 15323499 load imb.: force 19.4% Step Time Lambda 15323500 306470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99944e+03 1.23961e+04 2.23833e+01 4.95451e+01 -9.12386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49467e+04 -1.52000e+04 -1.25918e+05 3.19070e+04 -9.40108e+04 Temperature Pressure (bar) Constr. rmsd 3.05206e+02 3.98178e+01 2.07910e-04 DD step 15323999 load imb.: force 17.4% Step Time Lambda 15324000 306480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17698e+03 1.22291e+04 1.54245e+01 6.60878e+01 -9.05279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49712e+04 -1.53994e+04 -1.25411e+05 3.14186e+04 -9.39923e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 6.60416e+01 1.94837e-04 DD step 15324499 load imb.: force 18.3% Step Time Lambda 15324500 306490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18938e+03 1.22182e+04 2.33033e+01 7.28016e+01 -9.07209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53177e+04 -1.53283e+04 -1.25863e+05 3.19688e+04 -9.38944e+04 Temperature Pressure (bar) Constr. rmsd 3.05797e+02 3.71185e+01 2.06115e-04 DD step 15324999 load imb.: force 20.7% Step Time Lambda 15325000 306500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99554e+03 1.23225e+04 4.72957e+01 5.82215e+01 -9.10947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49149e+04 -1.53020e+04 -1.25888e+05 3.13726e+04 -9.45154e+04 Temperature Pressure (bar) Constr. rmsd 3.00094e+02 4.08358e+01 1.97247e-04 DD step 15325499 load imb.: force 20.7% Step Time Lambda 15325500 306510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01243e+03 1.22595e+04 3.14398e+01 6.19766e+01 -9.11207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50661e+04 -1.51692e+04 -1.25991e+05 3.12805e+04 -9.47102e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 1.01841e+01 1.98712e-04 DD step 15325999 load imb.: force 20.4% Step Time Lambda 15326000 306520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06239e+03 1.23469e+04 2.04388e+01 4.56353e+01 -9.13980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47009e+04 -1.52078e+04 -1.25831e+05 3.10999e+04 -9.47314e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 -2.90440e+01 2.02037e-04 DD step 15326499 load imb.: force 16.6% Step Time Lambda 15326500 306530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93752e+03 1.22423e+04 2.44765e+01 8.56364e+01 -9.09247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45112e+04 -1.51810e+04 -1.25327e+05 3.15221e+04 -9.38049e+04 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 5.58519e+00 1.98515e-04 DD step 15326999 load imb.: force 18.6% Step Time Lambda 15327000 306540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03153e+03 1.23396e+04 3.26150e+01 5.52336e+01 -9.12155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47464e+04 -1.51088e+04 -1.25612e+05 3.07343e+04 -9.48775e+04 Temperature Pressure (bar) Constr. rmsd 2.93988e+02 -9.19162e+00 1.82128e-04 DD step 15327499 load imb.: force 20.2% Step Time Lambda 15327500 306550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96686e+03 1.22578e+04 2.67643e+01 4.31383e+01 -9.07905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47688e+04 -1.52321e+04 -1.25497e+05 3.10267e+04 -9.44701e+04 Temperature Pressure (bar) Constr. rmsd 2.96785e+02 -6.15972e+01 1.89901e-04 DD step 15327999 load imb.: force 21.3% Step Time Lambda 15328000 306560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11520e+03 1.21869e+04 5.13866e+01 7.04077e+01 -9.06792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43059e+04 -1.53270e+04 -1.24888e+05 3.08702e+04 -9.40180e+04 Temperature Pressure (bar) Constr. rmsd 2.95289e+02 -7.61909e+01 1.98868e-04 DD step 15328499 load imb.: force 17.3% Step Time Lambda 15328500 306570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16291e+03 1.23957e+04 2.79498e+01 6.90740e+01 -9.13001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50275e+04 -1.54486e+04 -1.26121e+05 3.18749e+04 -9.42457e+04 Temperature Pressure (bar) Constr. rmsd 3.04898e+02 9.18703e+00 2.16011e-04 DD step 15328999 load imb.: force 19.9% Step Time Lambda 15329000 306580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25260e+03 1.20801e+04 1.51871e+01 5.30296e+01 -9.12954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43465e+04 -1.51612e+04 -1.25402e+05 3.21246e+04 -9.32775e+04 Temperature Pressure (bar) Constr. rmsd 3.07287e+02 1.56345e+01 2.06457e-04 DD step 15329499 load imb.: force 17.5% Step Time Lambda 15329500 306590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20589e+03 1.22701e+04 1.99279e+01 7.54301e+01 -9.08785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52982e+04 -1.53065e+04 -1.25912e+05 3.15087e+04 -9.44032e+04 Temperature Pressure (bar) Constr. rmsd 3.01396e+02 2.44453e+01 1.90205e-04 DD step 15329999 load imb.: force 20.5% Step Time Lambda 15330000 306600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11764e+03 1.23853e+04 4.11174e+01 5.19461e+01 -9.13529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53525e+04 -1.53815e+04 -1.26491e+05 3.08289e+04 -9.56620e+04 Temperature Pressure (bar) Constr. rmsd 2.94893e+02 -3.76380e+01 1.72772e-04 DD step 15330499 load imb.: force 20.8% Step Time Lambda 15330500 306610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98993e+03 1.23074e+04 2.85840e+01 9.52327e+01 -9.08553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49715e+04 -1.51650e+04 -1.25571e+05 3.15462e+04 -9.40244e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 6.94238e+01 1.91346e-04 DD step 15330999 load imb.: force 21.1% Step Time Lambda 15331000 306620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93636e+03 1.24552e+04 1.93877e+01 5.54228e+01 -9.08990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47034e+04 -1.53681e+04 -1.25504e+05 3.13165e+04 -9.41877e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 -4.86076e+01 1.93614e-04 DD step 15331499 load imb.: force 20.8% Step Time Lambda 15331500 306630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17850e+03 1.23916e+04 2.09302e+01 7.35855e+01 -9.01107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53639e+04 -1.53397e+04 -1.25150e+05 3.12930e+04 -9.38568e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 1.02514e+00 1.86730e-04 DD step 15331999 load imb.: force 19.3% Step Time Lambda 15332000 306640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95535e+03 1.22740e+04 2.46203e+01 5.82077e+01 -9.08330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42226e+04 -1.51573e+04 -1.24901e+05 3.13366e+04 -9.35640e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 -1.02382e+02 1.95023e-04 DD step 15332499 load imb.: force 23.4% Step Time Lambda 15332500 306650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94999e+03 1.22952e+04 1.51367e+01 4.76289e+01 -9.08797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51919e+04 -1.51786e+04 -1.25942e+05 3.14255e+04 -9.45167e+04 Temperature Pressure (bar) Constr. rmsd 3.00600e+02 4.57716e+01 2.01951e-04 DD step 15332999 load imb.: force 19.5% Step Time Lambda 15333000 306660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11059e+03 1.21461e+04 2.34057e+01 5.34255e+01 -9.10901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42426e+04 -1.52279e+04 -1.25227e+05 3.13608e+04 -9.38663e+04 Temperature Pressure (bar) Constr. rmsd 2.99981e+02 1.07381e+01 1.93685e-04 DD step 15333499 load imb.: force 24.0% Step Time Lambda 15333500 306670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04420e+03 1.24061e+04 2.31509e+01 5.43697e+01 -9.07984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47911e+04 -1.52753e+04 -1.25337e+05 3.20490e+04 -9.32881e+04 Temperature Pressure (bar) Constr. rmsd 3.06564e+02 5.10747e+01 2.07019e-04 DD step 15333999 load imb.: force 18.3% Step Time Lambda 15334000 306680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10937e+03 1.21443e+04 9.45823e+00 6.17605e+01 -9.04555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45744e+04 -1.52166e+04 -1.24922e+05 3.17510e+04 -9.31706e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 3.94827e+01 1.93396e-04 DD step 15334499 load imb.: force 19.6% Step Time Lambda 15334500 306690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25424e+03 1.22024e+04 4.32737e+01 5.66968e+01 -9.09419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48638e+04 -1.52717e+04 -1.25521e+05 3.16809e+04 -9.38399e+04 Temperature Pressure (bar) Constr. rmsd 3.03044e+02 1.95888e+01 1.99948e-04 DD step 15334999 load imb.: force 20.9% Step Time Lambda 15335000 306700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09246e+03 1.21476e+04 2.29825e+01 8.63248e+01 -9.10675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42349e+04 -1.51768e+04 -1.25130e+05 3.14816e+04 -9.36483e+04 Temperature Pressure (bar) Constr. rmsd 3.01136e+02 -7.03886e+01 2.01899e-04 DD step 15335499 load imb.: force 18.8% Step Time Lambda 15335500 306710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86589e+03 1.23400e+04 1.61146e+01 5.31859e+01 -9.14348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50135e+04 -1.51392e+04 -1.26312e+05 3.17633e+04 -9.45490e+04 Temperature Pressure (bar) Constr. rmsd 3.03832e+02 -1.50206e+01 2.09020e-04 DD step 15335999 load imb.: force 22.7% Step Time Lambda 15336000 306720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13375e+03 1.22926e+04 3.06754e+01 6.21651e+01 -9.08937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48162e+04 -1.52909e+04 -1.25482e+05 3.14057e+04 -9.40759e+04 Temperature Pressure (bar) Constr. rmsd 3.00411e+02 -4.67814e+01 1.90757e-04 DD step 15336499 load imb.: force 20.6% Step Time Lambda 15336500 306730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02155e+03 1.24572e+04 2.88996e+01 7.54938e+01 -9.14155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49590e+04 -1.53550e+04 -1.26146e+05 3.17570e+04 -9.43894e+04 Temperature Pressure (bar) Constr. rmsd 3.03771e+02 -3.66232e+01 2.05489e-04 DD step 15336999 load imb.: force 18.3% Step Time Lambda 15337000 306740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31608e+03 1.24431e+04 3.00609e+01 6.23692e+01 -9.14110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49374e+04 -1.53435e+04 -1.25840e+05 3.15246e+04 -9.43156e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 3.40021e+01 1.93481e-04 DD step 15337499 load imb.: force 18.0% Step Time Lambda 15337500 306750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88057e+03 1.23043e+04 4.53083e+01 5.30107e+01 -9.05524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48606e+04 -1.52140e+04 -1.25344e+05 3.14208e+04 -9.39230e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 8.24251e+00 2.01733e-04 DD step 15337999 load imb.: force 17.6% Step Time Lambda 15338000 306760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88586e+03 1.25237e+04 2.20721e+01 4.97342e+01 -9.08089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53387e+04 -1.53782e+04 -1.26044e+05 3.14527e+04 -9.45917e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 5.67143e+01 2.00593e-04 DD step 15338499 load imb.: force 22.3% Step Time Lambda 15338500 306770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99322e+03 1.23465e+04 2.38946e+01 5.01410e+01 -9.12216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48869e+04 -1.51930e+04 -1.25888e+05 3.17604e+04 -9.41275e+04 Temperature Pressure (bar) Constr. rmsd 3.03803e+02 -1.23041e+02 1.90384e-04 DD step 15338999 load imb.: force 20.3% Step Time Lambda 15339000 306780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31468e+03 1.23226e+04 2.29823e+01 6.74359e+01 -9.13667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48712e+04 -1.53545e+04 -1.25865e+05 3.16842e+04 -9.41805e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 2.37573e+01 2.00982e-04 DD step 15339499 load imb.: force 22.1% Step Time Lambda 15339500 306790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13314e+03 1.22895e+04 3.07800e+01 7.51501e+01 -9.10163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49346e+04 -1.51432e+04 -1.25566e+05 3.17374e+04 -9.38282e+04 Temperature Pressure (bar) Constr. rmsd 3.03584e+02 -9.25756e+00 1.89536e-04 DD step 15339999 load imb.: force 21.2% Step Time Lambda 15340000 306800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09518e+03 1.22928e+04 4.26859e+01 7.55723e+01 -9.11758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52590e+04 -1.53550e+04 -1.26284e+05 3.09406e+04 -9.53430e+04 Temperature Pressure (bar) Constr. rmsd 2.95962e+02 1.44034e+01 1.84352e-04 DD step 15340499 load imb.: force 20.8% Step Time Lambda 15340500 306810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76406e+03 1.23647e+04 1.60275e+01 6.20115e+01 -9.09304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50130e+04 -1.51727e+04 -1.25909e+05 3.12316e+04 -9.46777e+04 Temperature Pressure (bar) Constr. rmsd 2.98746e+02 1.99753e+01 1.85378e-04 DD step 15340999 load imb.: force 20.9% Step Time Lambda 15341000 306820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12404e+03 1.23868e+04 1.69334e+01 5.43542e+01 -9.13131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51572e+04 -1.53342e+04 -1.26222e+05 3.13589e+04 -9.48634e+04 Temperature Pressure (bar) Constr. rmsd 2.99964e+02 -5.91685e+01 2.00644e-04 DD step 15341499 load imb.: force 18.7% Step Time Lambda 15341500 306830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06013e+03 1.21256e+04 1.48297e+01 6.10023e+01 -9.10666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51188e+04 -1.53568e+04 -1.26281e+05 3.11487e+04 -9.51319e+04 Temperature Pressure (bar) Constr. rmsd 2.97952e+02 -3.32390e+01 1.96737e-04 DD step 15341999 load imb.: force 21.4% Step Time Lambda 15342000 306840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35864e+03 1.22053e+04 2.37715e+01 6.09668e+01 -9.10185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47651e+04 -1.53213e+04 -1.25456e+05 3.13391e+04 -9.41172e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 4.81745e+00 2.00415e-04 DD step 15342499 load imb.: force 20.6% Step Time Lambda 15342500 306850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06970e+03 1.21932e+04 4.75816e+01 4.70554e+01 -9.06748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42065e+04 -1.51887e+04 -1.24712e+05 3.16153e+04 -9.30971e+04 Temperature Pressure (bar) Constr. rmsd 3.02416e+02 -6.67167e+01 1.93366e-04 DD step 15342999 load imb.: force 21.8% Step Time Lambda 15343000 306860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16009e+03 1.21902e+04 3.38141e+01 6.58673e+01 -9.07252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48130e+04 -1.53669e+04 -1.25455e+05 3.13544e+04 -9.41008e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 1.40620e+01 1.96230e-04 DD step 15343499 load imb.: force 20.2% Step Time Lambda 15343500 306870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17206e+03 1.21396e+04 2.90470e+01 6.62698e+01 -9.10657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47210e+04 -1.52598e+04 -1.25639e+05 3.10804e+04 -9.45590e+04 Temperature Pressure (bar) Constr. rmsd 2.97300e+02 -3.94563e+01 1.88098e-04 DD step 15343999 load imb.: force 20.6% Step Time Lambda 15344000 306880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11982e+03 1.24122e+04 2.08209e+01 5.04638e+01 -9.09239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50059e+04 -1.53381e+04 -1.25665e+05 3.10939e+04 -9.45707e+04 Temperature Pressure (bar) Constr. rmsd 2.97428e+02 -1.11276e+02 1.97100e-04 DD step 15344499 load imb.: force 22.0% Step Time Lambda 15344500 306890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21384e+03 1.22378e+04 3.10333e+01 7.52369e+01 -9.10419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51682e+04 -1.52906e+04 -1.25943e+05 3.14247e+04 -9.45181e+04 Temperature Pressure (bar) Constr. rmsd 3.00593e+02 1.27728e+02 1.98112e-04 DD step 15344999 load imb.: force 23.4% Step Time Lambda 15345000 306900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27081e+03 1.21175e+04 2.31831e+01 5.99859e+01 -9.09312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45343e+04 -1.52090e+04 -1.25203e+05 3.13398e+04 -9.38631e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 1.65393e+01 1.87231e-04 DD step 15345499 load imb.: force 19.4% Step Time Lambda 15345500 306910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76310e+03 1.20163e+04 1.75190e+01 6.68238e+01 -9.10223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.50568e+04 -1.25953e+05 3.10759e+04 -9.48768e+04 Temperature Pressure (bar) Constr. rmsd 2.97256e+02 4.67690e+00 1.99994e-04 DD step 15345999 load imb.: force 19.7% Step Time Lambda 15346000 306920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91354e+03 1.24603e+04 3.50211e+01 3.58379e+01 -9.11631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50596e+04 -1.54513e+04 -1.26229e+05 3.13378e+04 -9.48915e+04 Temperature Pressure (bar) Constr. rmsd 2.99761e+02 -2.80329e+01 1.89347e-04 DD step 15346499 load imb.: force 17.8% Step Time Lambda 15346500 306930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92621e+03 1.23337e+04 2.98292e+01 7.19775e+01 -9.08996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46592e+04 -1.53676e+04 -1.25565e+05 3.13194e+04 -9.42453e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 -6.59676e+00 1.95803e-04 DD step 15346999 load imb.: force 23.4% Step Time Lambda 15347000 306940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20201e+03 1.20405e+04 3.10387e+01 5.68922e+01 -9.14987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45673e+04 -1.53173e+04 -1.26053e+05 3.14128e+04 -9.46400e+04 Temperature Pressure (bar) Constr. rmsd 3.00479e+02 2.31832e+01 1.93674e-04 DD step 15347499 load imb.: force 17.1% Step Time Lambda 15347500 306950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23201e+03 1.23081e+04 1.84695e+01 4.75299e+01 -9.05379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48327e+04 -1.55160e+04 -1.25280e+05 3.11061e+04 -9.41743e+04 Temperature Pressure (bar) Constr. rmsd 2.97545e+02 -9.88232e+00 1.91660e-04 DD step 15347999 load imb.: force 25.9% Step Time Lambda 15348000 306960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08087e+03 1.23420e+04 2.02817e+01 4.39058e+01 -9.09489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45517e+04 -1.51956e+04 -1.25209e+05 3.12637e+04 -9.39455e+04 Temperature Pressure (bar) Constr. rmsd 2.99052e+02 7.82110e+01 1.86200e-04 DD step 15348499 load imb.: force 22.8% Step Time Lambda 15348500 306970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89882e+03 1.19055e+04 2.55513e+01 5.04176e+01 -9.12623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42310e+04 -1.49947e+04 -1.25608e+05 3.14226e+04 -9.41851e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 8.25406e+01 2.03133e-04 DD step 15348999 load imb.: force 17.7% Step Time Lambda 15349000 306980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03958e+03 1.21324e+04 1.79226e+01 6.44075e+01 -9.11409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50161e+04 -1.52296e+04 -1.26132e+05 3.13568e+04 -9.47755e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 9.23826e+01 1.94518e-04 DD step 15349499 load imb.: force 18.8% Step Time Lambda 15349500 306990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99918e+03 1.23339e+04 2.22376e+01 7.09369e+01 -9.12201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44493e+04 -1.51726e+04 -1.25416e+05 3.16875e+04 -9.37282e+04 Temperature Pressure (bar) Constr. rmsd 3.03106e+02 -3.54385e+00 1.92750e-04 DD step 15349999 load imb.: force 19.7% Step Time Lambda 15350000 307000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05449e+03 1.22835e+04 1.73131e+01 7.37502e+01 -9.11093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50985e+04 -1.53544e+04 -1.26133e+05 3.11508e+04 -9.49823e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 -5.21708e+01 1.91171e-04 DD step 15350499 load imb.: force 19.5% Step Time Lambda 15350500 307010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09155e+03 1.25221e+04 3.81923e+01 6.82175e+01 -9.11802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52036e+04 -1.53490e+04 -1.26013e+05 3.13373e+04 -9.46754e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 -2.83300e+01 1.97785e-04 DD step 15350999 load imb.: force 18.6% Step Time Lambda 15351000 307020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06667e+03 1.22528e+04 1.50532e+01 7.49772e+01 -9.13190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.52792e+04 -1.26081e+05 3.12015e+04 -9.48792e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 9.75361e+01 1.85857e-04 DD step 15351499 load imb.: force 18.9% Step Time Lambda 15351500 307030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04350e+03 1.20491e+04 2.51492e+01 6.36682e+01 -9.12093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44237e+04 -1.52143e+04 -1.25666e+05 3.17203e+04 -9.39457e+04 Temperature Pressure (bar) Constr. rmsd 3.03420e+02 4.02177e+00 1.97426e-04 DD step 15351999 load imb.: force 21.9% Step Time Lambda 15352000 307040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15382e+03 1.21707e+04 2.54531e+01 6.05757e+01 -9.10106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45325e+04 -1.53119e+04 -1.25444e+05 3.11153e+04 -9.43291e+04 Temperature Pressure (bar) Constr. rmsd 2.97633e+02 1.73810e+01 1.97690e-04 DD step 15352499 load imb.: force 17.9% Step Time Lambda 15352500 307050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03116e+03 1.23292e+04 3.06087e+01 1.00614e+02 -9.10560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47687e+04 -1.52723e+04 -1.25605e+05 3.16517e+04 -9.39537e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 -1.75716e+01 1.96431e-04 DD step 15352999 load imb.: force 23.7% Step Time Lambda 15353000 307060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09689e+03 1.23243e+04 3.30981e+01 6.16014e+01 -9.10622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46005e+04 -1.53004e+04 -1.25447e+05 3.10997e+04 -9.43475e+04 Temperature Pressure (bar) Constr. rmsd 2.97484e+02 1.85788e+01 1.83324e-04 DD step 15353499 load imb.: force 17.6% Step Time Lambda 15353500 307070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94570e+03 1.22991e+04 2.77249e+01 7.18232e+01 -9.10096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49487e+04 -1.52512e+04 -1.25865e+05 3.14625e+04 -9.44027e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 1.85201e+01 1.90288e-04 DD step 15353999 load imb.: force 21.6% Step Time Lambda 15354000 307080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24920e+03 1.23249e+04 2.13739e+01 5.41334e+01 -9.14151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42118e+04 -1.53319e+04 -1.25309e+05 3.18338e+04 -9.34754e+04 Temperature Pressure (bar) Constr. rmsd 3.04506e+02 -3.58806e+01 2.08543e-04 DD step 15354499 load imb.: force 19.0% Step Time Lambda 15354500 307090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05514e+03 1.21231e+04 3.23922e+01 5.46712e+01 -9.10841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43068e+04 -1.52222e+04 -1.25348e+05 3.19380e+04 -9.34099e+04 Temperature Pressure (bar) Constr. rmsd 3.05502e+02 -2.63302e+01 2.03319e-04 DD step 15354999 load imb.: force 18.7% Step Time Lambda 15355000 307100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90585e+03 1.22266e+04 2.45739e+01 6.22444e+01 -9.10828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45290e+04 -1.52160e+04 -1.25609e+05 3.11718e+04 -9.44368e+04 Temperature Pressure (bar) Constr. rmsd 2.98173e+02 -1.24390e+02 1.90836e-04 DD step 15355499 load imb.: force 18.0% Step Time Lambda 15355500 307110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02887e+03 1.21933e+04 2.89269e+01 3.17065e+01 -9.08532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49525e+04 -1.51881e+04 -1.25711e+05 3.17415e+04 -9.39693e+04 Temperature Pressure (bar) Constr. rmsd 3.03623e+02 8.52047e+01 2.04646e-04 DD step 15355999 load imb.: force 20.0% Step Time Lambda 15356000 307120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96565e+03 1.22546e+04 4.67966e+01 5.14956e+01 -9.13663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46210e+04 -1.52169e+04 -1.25886e+05 3.14422e+04 -9.44434e+04 Temperature Pressure (bar) Constr. rmsd 3.00760e+02 7.78711e+01 1.92692e-04 DD step 15356499 load imb.: force 19.9% Step Time Lambda 15356500 307130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01567e+03 1.21599e+04 3.67934e+01 5.30429e+01 -9.07316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45713e+04 -1.52751e+04 -1.25313e+05 3.16313e+04 -9.36813e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 4.75326e+01 1.93809e-04 DD step 15356999 load imb.: force 19.5% Step Time Lambda 15357000 307140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20641e+03 1.23011e+04 2.64380e+01 5.06575e+01 -9.09967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53062e+04 -1.53355e+04 -1.26054e+05 3.13804e+04 -9.46733e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 8.73000e+01 1.99977e-04 DD step 15357499 load imb.: force 17.1% Step Time Lambda 15357500 307150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03308e+03 1.22745e+04 3.01991e+01 5.79520e+01 -9.14900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44607e+04 -1.52746e+04 -1.25830e+05 3.16141e+04 -9.42154e+04 Temperature Pressure (bar) Constr. rmsd 3.02405e+02 -6.71577e+01 1.99837e-04 DD step 15357999 load imb.: force 19.2% Step Time Lambda 15358000 307160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12378e+03 1.21819e+04 2.10996e+01 8.00020e+01 -9.09700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48524e+04 -1.52377e+04 -1.25653e+05 3.14106e+04 -9.42426e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 1.30833e+02 2.05814e-04 DD step 15358499 load imb.: force 19.7% Step Time Lambda 15358500 307170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10568e+03 1.21898e+04 2.39660e+01 5.43011e+01 -9.11125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50502e+04 -1.53161e+04 -1.26105e+05 3.13583e+04 -9.47468e+04 Temperature Pressure (bar) Constr. rmsd 2.99957e+02 1.73599e+01 2.05943e-04 DD step 15358999 load imb.: force 19.0% Step Time Lambda 15359000 307180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94615e+03 1.23413e+04 2.81475e+01 6.16967e+01 -9.03389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50268e+04 -1.52050e+04 -1.25194e+05 3.14089e+04 -9.37846e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 -3.97106e+01 2.05070e-04 DD step 15359499 load imb.: force 17.6% Step Time Lambda 15359500 307190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02604e+03 1.24184e+04 2.86104e+01 6.80174e+01 -9.07306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50483e+04 -1.52745e+04 -1.25512e+05 3.09813e+04 -9.45312e+04 Temperature Pressure (bar) Constr. rmsd 2.96351e+02 4.27108e+00 2.00711e-04 DD step 15359999 load imb.: force 18.4% Step Time Lambda 15360000 307200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02180e+03 1.22428e+04 3.24976e+01 5.90645e+01 -9.07583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47361e+04 -1.51864e+04 -1.25325e+05 3.13638e+04 -9.39609e+04 Temperature Pressure (bar) Constr. rmsd 3.00010e+02 -5.25861e+00 1.86477e-04 DD step 15360499 load imb.: force 18.5% Step Time Lambda 15360500 307210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19978e+03 1.22672e+04 2.52002e+01 5.66464e+01 -9.12983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50091e+04 -1.53967e+04 -1.26155e+05 3.14726e+04 -9.46826e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 1.07754e+02 2.01753e-04 DD step 15360999 load imb.: force 18.4% Step Time Lambda 15361000 307220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99956e+03 1.20577e+04 2.34130e+01 7.98561e+01 -9.10741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47997e+04 -1.52377e+04 -1.25951e+05 3.11937e+04 -9.47572e+04 Temperature Pressure (bar) Constr. rmsd 2.98383e+02 -1.40050e+02 1.80974e-04 DD step 15361499 load imb.: force 19.3% Step Time Lambda 15361500 307230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05001e+03 1.24150e+04 2.77637e+01 7.27905e+01 -9.11505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44606e+04 -1.53864e+04 -1.25432e+05 3.12676e+04 -9.41644e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 -8.04164e+01 1.88777e-04 DD step 15361999 load imb.: force 19.9% Step Time Lambda 15362000 307240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90083e+03 1.22180e+04 3.36763e+01 6.66595e+01 -9.05741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45538e+04 -1.52042e+04 -1.25113e+05 3.13454e+04 -9.37675e+04 Temperature Pressure (bar) Constr. rmsd 2.99834e+02 -2.29544e+01 1.96792e-04 DD step 15362499 load imb.: force 19.6% Step Time Lambda 15362500 307250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06427e+03 1.21777e+04 2.35831e+01 7.35948e+01 -9.07804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46410e+04 -1.53453e+04 -1.25428e+05 3.16769e+04 -9.37507e+04 Temperature Pressure (bar) Constr. rmsd 3.03005e+02 -1.48763e+01 1.93259e-04 DD step 15362999 load imb.: force 20.9% Step Time Lambda 15363000 307260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94293e+03 1.20760e+04 3.63052e+01 6.88459e+01 -9.04616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46485e+04 -1.52642e+04 -1.25250e+05 3.14737e+04 -9.37766e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 5.44339e+01 1.97344e-04 DD step 15363499 load imb.: force 19.9% Step Time Lambda 15363500 307270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15484e+03 1.24445e+04 2.77824e+01 5.42573e+01 -9.07087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.61949e+04 -1.54822e+04 -1.26704e+05 3.08707e+04 -9.58338e+04 Temperature Pressure (bar) Constr. rmsd 2.95293e+02 9.94985e+00 1.94265e-04 DD step 15363999 load imb.: force 18.9% Step Time Lambda 15364000 307280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95126e+03 1.20942e+04 3.33374e+01 5.78827e+01 -9.07845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44357e+04 -1.52009e+04 -1.25285e+05 3.13099e+04 -9.39747e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 -7.58410e+01 1.96184e-04 DD step 15364499 load imb.: force 20.2% Step Time Lambda 15364500 307290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16761e+03 1.21770e+04 2.24406e+01 6.52830e+01 -9.09518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51091e+04 -1.53997e+04 -1.26028e+05 3.16670e+04 -9.43613e+04 Temperature Pressure (bar) Constr. rmsd 3.02910e+02 1.53918e+02 2.01137e-04 DD step 15364999 load imb.: force 18.7% Step Time Lambda 15365000 307300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29418e+03 1.21470e+04 3.34662e+01 6.48296e+01 -9.06229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49799e+04 -1.53628e+04 -1.25426e+05 3.10775e+04 -9.43486e+04 Temperature Pressure (bar) Constr. rmsd 2.97271e+02 6.36434e+01 1.87730e-04 DD step 15365499 load imb.: force 21.7% Step Time Lambda 15365500 307310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06375e+03 1.21534e+04 3.81401e+01 5.59127e+01 -9.12311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46217e+04 -1.52711e+04 -1.25813e+05 3.17036e+04 -9.41090e+04 Temperature Pressure (bar) Constr. rmsd 3.03260e+02 4.26804e+01 1.85980e-04 DD step 15365999 load imb.: force 20.2% Step Time Lambda 15366000 307320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05645e+03 1.22352e+04 3.50865e+01 5.25836e+01 -9.09953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44072e+04 -1.51912e+04 -1.25214e+05 3.15828e+04 -9.36316e+04 Temperature Pressure (bar) Constr. rmsd 3.02105e+02 3.85481e+01 1.92229e-04 DD step 15366499 load imb.: force 18.6% Step Time Lambda 15366500 307330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08745e+03 1.23215e+04 3.83893e+01 6.55229e+01 -9.10801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43096e+04 -1.51692e+04 -1.25046e+05 3.12199e+04 -9.38261e+04 Temperature Pressure (bar) Constr. rmsd 2.98634e+02 1.66506e+01 1.83391e-04 DD step 15366999 load imb.: force 20.7% Step Time Lambda 15367000 307340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02425e+03 1.22313e+04 5.18466e+01 5.32551e+01 -9.09780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55822e+04 -1.52966e+04 -1.26496e+05 3.10380e+04 -9.54581e+04 Temperature Pressure (bar) Constr. rmsd 2.96894e+02 -1.02515e+00 1.88223e-04 DD step 15367499 load imb.: force 18.6% Step Time Lambda 15367500 307350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90349e+03 1.23696e+04 4.09747e+01 7.23025e+01 -9.10984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48664e+04 -1.53276e+04 -1.25906e+05 3.12692e+04 -9.46369e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 -7.60132e+01 1.95146e-04 DD step 15367999 load imb.: force 19.4% Step Time Lambda 15368000 307360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95532e+03 1.24725e+04 3.83840e+01 5.09209e+01 -9.08324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56311e+04 -1.53082e+04 -1.26255e+05 3.13429e+04 -9.49116e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -9.11849e+00 1.94928e-04 DD step 15368499 load imb.: force 20.3% Step Time Lambda 15368500 307370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91563e+03 1.23927e+04 1.54118e+01 4.75033e+01 -9.07286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47914e+04 -1.52285e+04 -1.25377e+05 3.13269e+04 -9.40503e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 -4.51725e+00 2.09414e-04 DD step 15368999 load imb.: force 21.4% Step Time Lambda 15369000 307380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18842e+03 1.22445e+04 3.58240e+01 6.44875e+01 -9.10301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52211e+04 -1.53763e+04 -1.26094e+05 3.14377e+04 -9.46566e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 -4.53978e+01 2.03162e-04 DD step 15369499 load imb.: force 18.1% Step Time Lambda 15369500 307390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99878e+03 1.21754e+04 2.03007e+01 5.52501e+01 -9.10092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50555e+04 -1.51506e+04 -1.25966e+05 3.09915e+04 -9.49741e+04 Temperature Pressure (bar) Constr. rmsd 2.96449e+02 -3.55269e+00 1.89192e-04 DD step 15369999 load imb.: force 20.3% Step Time Lambda 15370000 307400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93606e+03 1.23059e+04 3.67117e+01 5.58093e+01 -9.07257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53341e+04 -1.53266e+04 -1.26052e+05 3.17058e+04 -9.43461e+04 Temperature Pressure (bar) Constr. rmsd 3.03281e+02 -1.11593e+02 2.13301e-04 DD step 15370499 load imb.: force 21.2% Step Time Lambda 15370500 307410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81596e+03 1.22066e+04 2.46382e+01 4.51262e+01 -9.08867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50063e+04 -1.53102e+04 -1.26111e+05 3.07666e+04 -9.53443e+04 Temperature Pressure (bar) Constr. rmsd 2.94297e+02 1.68408e+01 1.99444e-04 DD step 15370999 load imb.: force 20.0% Step Time Lambda 15371000 307420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75253e+03 1.24586e+04 4.61577e+01 5.98218e+01 -9.12095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49835e+04 -1.53073e+04 -1.26183e+05 3.10503e+04 -9.51329e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 1.41131e+02 1.87313e-04 DD step 15371499 load imb.: force 18.9% Step Time Lambda 15371500 307430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19196e+03 1.23619e+04 2.04928e+01 8.10985e+01 -9.07615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58039e+04 -1.54798e+04 -1.26390e+05 3.19690e+04 -9.44207e+04 Temperature Pressure (bar) Constr. rmsd 3.05799e+02 2.08932e+00 1.97832e-04 DD step 15371999 load imb.: force 21.8% Step Time Lambda 15372000 307440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82162e+03 1.22843e+04 3.64479e+01 6.28003e+01 -9.13871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53078e+04 -1.53604e+04 -1.26850e+05 3.13879e+04 -9.54622e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 1.16588e+01 2.00993e-04 DD step 15372499 load imb.: force 18.3% Step Time Lambda 15372500 307450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03613e+03 1.21764e+04 2.66264e+01 6.37871e+01 -9.11135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42775e+04 -1.51654e+04 -1.25254e+05 3.17304e+04 -9.35231e+04 Temperature Pressure (bar) Constr. rmsd 3.03517e+02 -6.06259e+01 1.98408e-04 DD step 15372999 load imb.: force 21.0% Step Time Lambda 15373000 307460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93077e+03 1.22539e+04 3.93263e+01 5.21035e+01 -9.08788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51285e+04 -1.53969e+04 -1.26128e+05 3.18663e+04 -9.42618e+04 Temperature Pressure (bar) Constr. rmsd 3.04817e+02 -4.29284e+00 1.94668e-04 DD step 15373499 load imb.: force 18.4% Step Time Lambda 15373500 307470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17164e+03 1.21479e+04 2.70173e+01 5.20617e+01 -9.12602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48952e+04 -1.53047e+04 -1.26061e+05 3.09388e+04 -9.51227e+04 Temperature Pressure (bar) Constr. rmsd 2.95944e+02 6.63869e+01 2.00723e-04 DD step 15373999 load imb.: force 20.7% Step Time Lambda 15374000 307480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00680e+03 1.21634e+04 1.70649e+01 7.54181e+01 -9.09850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51622e+04 -1.52339e+04 -1.26118e+05 3.12001e+04 -9.49183e+04 Temperature Pressure (bar) Constr. rmsd 2.98444e+02 7.40135e+01 1.91550e-04 DD step 15374499 load imb.: force 18.0% Step Time Lambda 15374500 307490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05239e+03 1.22289e+04 4.03833e+01 6.22275e+01 -9.05456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53089e+04 -1.53799e+04 -1.25850e+05 3.13897e+04 -9.44608e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 -5.00152e+01 2.06811e-04 DD step 15374999 load imb.: force 22.0% Step Time Lambda 15375000 307500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26443e+03 1.20932e+04 4.02371e+01 7.39957e+01 -9.10233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48744e+04 -1.52984e+04 -1.25724e+05 3.16127e+04 -9.41117e+04 Temperature Pressure (bar) Constr. rmsd 3.02391e+02 5.26531e+01 2.01403e-04 DD step 15375499 load imb.: force 22.4% Step Time Lambda 15375500 307510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14448e+03 1.22676e+04 2.84889e+01 6.68119e+01 -9.07486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49755e+04 -1.53822e+04 -1.25599e+05 3.11984e+04 -9.44005e+04 Temperature Pressure (bar) Constr. rmsd 2.98428e+02 3.85296e+01 2.02334e-04 DD step 15375999 load imb.: force 20.6% Step Time Lambda 15376000 307520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08419e+03 1.21108e+04 2.53062e+01 7.70161e+01 -9.07332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49458e+04 -1.53222e+04 -1.25704e+05 3.12814e+04 -9.44226e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 2.42303e+01 2.01432e-04 DD step 15376499 load imb.: force 18.2% Step Time Lambda 15376500 307530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11357e+03 1.24251e+04 1.79268e+01 4.18179e+01 -9.09692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54725e+04 -1.53689e+04 -1.26212e+05 3.14884e+04 -9.47238e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 -5.42246e+01 2.03666e-04 DD step 15376999 load imb.: force 18.0% Step Time Lambda 15377000 307540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98304e+03 1.20385e+04 3.00599e+01 6.48307e+01 -9.05655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48555e+04 -1.52078e+04 -1.25512e+05 3.15620e+04 -9.39504e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 5.08150e+01 1.92341e-04 DD step 15377499 load imb.: force 20.1% Step Time Lambda 15377500 307550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09445e+03 1.20932e+04 2.81262e+01 6.83684e+01 -9.10740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43724e+04 -1.51170e+04 -1.25279e+05 3.09810e+04 -9.42982e+04 Temperature Pressure (bar) Constr. rmsd 2.96349e+02 -1.58945e+00 1.90747e-04 DD step 15377999 load imb.: force 20.4% Step Time Lambda 15378000 307560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05787e+03 1.21350e+04 3.18179e+01 4.76345e+01 -9.11694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43758e+04 -1.52019e+04 -1.25475e+05 3.13413e+04 -9.41336e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 -3.78065e+01 1.93530e-04 DD step 15378499 load imb.: force 17.2% Step Time Lambda 15378500 307570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00320e+03 1.23655e+04 2.21096e+01 6.72163e+01 -9.12464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45091e+04 -1.53949e+04 -1.25692e+05 3.15819e+04 -9.41104e+04 Temperature Pressure (bar) Constr. rmsd 3.02097e+02 -3.90332e+01 2.00555e-04 DD step 15378999 load imb.: force 17.9% Step Time Lambda 15379000 307580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22732e+03 1.23117e+04 4.19387e+01 6.17644e+01 -9.14241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44452e+04 -1.53074e+04 -1.25534e+05 3.17414e+04 -9.37927e+04 Temperature Pressure (bar) Constr. rmsd 3.03622e+02 8.44684e+00 2.00621e-04 DD step 15379499 load imb.: force 18.3% Step Time Lambda 15379500 307590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03917e+03 1.21447e+04 3.63235e+01 7.78647e+01 -9.11682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52106e+04 -1.52228e+04 -1.26304e+05 3.11514e+04 -9.51521e+04 Temperature Pressure (bar) Constr. rmsd 2.97979e+02 7.69734e+01 1.90192e-04 DD step 15379999 load imb.: force 20.4% Step Time Lambda 15380000 307600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88839e+03 1.21471e+04 4.64280e+01 6.49856e+01 -9.09614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50142e+04 -1.51581e+04 -1.25987e+05 3.11022e+04 -9.48846e+04 Temperature Pressure (bar) Constr. rmsd 2.97507e+02 7.92468e+01 1.82841e-04 DD step 15380499 load imb.: force 23.8% Step Time Lambda 15380500 307610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92676e+03 1.21680e+04 3.20562e+01 6.72934e+01 -9.06075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54323e+04 -1.52736e+04 -1.26119e+05 3.16488e+04 -9.44706e+04 Temperature Pressure (bar) Constr. rmsd 3.02736e+02 6.61913e+01 2.00945e-04 DD step 15380999 load imb.: force 21.1% Step Time Lambda 15381000 307620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14984e+03 1.24997e+04 2.86827e+01 6.87322e+01 -9.08616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56477e+04 -1.53981e+04 -1.26160e+05 3.15686e+04 -9.45919e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 3.67187e+01 2.02027e-04 DD step 15381499 load imb.: force 18.3% Step Time Lambda 15381500 307630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26964e+03 1.22654e+04 2.39775e+01 7.00009e+01 -9.12650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49017e+04 -1.53014e+04 -1.25839e+05 3.08169e+04 -9.50222e+04 Temperature Pressure (bar) Constr. rmsd 2.94779e+02 -3.53625e+01 1.96633e-04 DD step 15381999 load imb.: force 19.6% Step Time Lambda 15382000 307640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02120e+03 1.24993e+04 2.43087e+01 5.11854e+01 -9.14221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47990e+04 -1.55051e+04 -1.26130e+05 3.11578e+04 -9.49724e+04 Temperature Pressure (bar) Constr. rmsd 2.98040e+02 -1.19196e+02 1.92300e-04 DD step 15382499 load imb.: force 17.8% Step Time Lambda 15382500 307650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07399e+03 1.22077e+04 3.48337e+01 4.24865e+01 -9.12463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50903e+04 -1.53244e+04 -1.26302e+05 3.11502e+04 -9.51517e+04 Temperature Pressure (bar) Constr. rmsd 2.97967e+02 9.58983e+01 1.98505e-04 DD step 15382999 load imb.: force 22.7% Step Time Lambda 15383000 307660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09106e+03 1.24450e+04 2.97732e+01 9.54138e+01 -9.06721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47514e+04 -1.52610e+04 -1.25023e+05 3.16922e+04 -9.33311e+04 Temperature Pressure (bar) Constr. rmsd 3.03151e+02 9.93060e+01 1.99427e-04 DD step 15383499 load imb.: force 19.6% Step Time Lambda 15383500 307670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95772e+03 1.24333e+04 2.69403e+01 6.38213e+01 -9.07120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53231e+04 -1.53775e+04 -1.25931e+05 3.18884e+04 -9.40424e+04 Temperature Pressure (bar) Constr. rmsd 3.05028e+02 -4.86949e+01 1.87611e-04 DD step 15383999 load imb.: force 24.0% Step Time Lambda 15384000 307680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03541e+03 1.21061e+04 2.60991e+01 5.37277e+01 -9.06376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50356e+04 -1.51835e+04 -1.25635e+05 3.10508e+04 -9.45846e+04 Temperature Pressure (bar) Constr. rmsd 2.97016e+02 -6.68053e+00 2.05406e-04 DD step 15384499 load imb.: force 20.1% Step Time Lambda 15384500 307690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04791e+03 1.21379e+04 2.97201e+01 5.96825e+01 -9.11998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45817e+04 -1.51705e+04 -1.25677e+05 3.14504e+04 -9.42263e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 4.72905e+01 2.08447e-04 DD step 15384999 load imb.: force 17.9% Step Time Lambda 15385000 307700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83517e+03 1.21847e+04 3.32079e+01 6.42361e+01 -9.05970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47169e+04 -1.52518e+04 -1.25448e+05 3.10427e+04 -9.44057e+04 Temperature Pressure (bar) Constr. rmsd 2.96939e+02 -1.86297e+00 1.83900e-04 DD step 15385499 load imb.: force 18.1% Step Time Lambda 15385500 307710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23268e+03 1.22101e+04 3.09635e+01 5.33854e+01 -9.08344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47969e+04 -1.53494e+04 -1.25454e+05 3.12180e+04 -9.42355e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 5.70260e+00 1.97420e-04 DD step 15385999 load imb.: force 19.9% Step Time Lambda 15386000 307720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02221e+03 1.19618e+04 1.92835e+01 7.09380e+01 -9.10050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44350e+04 -1.50557e+04 -1.25421e+05 3.15594e+04 -9.38621e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 -8.96533e+01 2.06495e-04 DD step 15386499 load imb.: force 20.3% Step Time Lambda 15386500 307730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97358e+03 1.21849e+04 3.13340e+01 7.47807e+01 -9.09041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52546e+04 -1.52669e+04 -1.26161e+05 3.14040e+04 -9.47570e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 6.88807e+01 1.94099e-04 DD step 15386999 load imb.: force 19.6% Step Time Lambda 15387000 307740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04063e+03 1.23130e+04 2.12364e+01 8.75412e+01 -9.09266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47465e+04 -1.52688e+04 -1.25479e+05 3.15418e+04 -9.39376e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 2.90395e+01 2.03352e-04 DD step 15387499 load imb.: force 20.8% Step Time Lambda 15387500 307750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08633e+03 1.23119e+04 3.12982e+01 6.57108e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48268e+04 -1.53611e+04 -1.25726e+05 3.07412e+04 -9.49846e+04 Temperature Pressure (bar) Constr. rmsd 2.94054e+02 -1.71910e+01 1.88150e-04 DD step 15387999 load imb.: force 25.5% Step Time Lambda 15388000 307760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08787e+03 1.24987e+04 4.94729e+01 7.16045e+01 -9.10058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51491e+04 -1.53502e+04 -1.25798e+05 3.16476e+04 -9.41499e+04 Temperature Pressure (bar) Constr. rmsd 3.02725e+02 -3.83289e+01 2.04940e-04 DD step 15388499 load imb.: force 21.7% Step Time Lambda 15388500 307770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21678e+03 1.25575e+04 3.28349e+01 6.60264e+01 -9.09516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53279e+04 -1.55027e+04 -1.25909e+05 3.11387e+04 -9.47703e+04 Temperature Pressure (bar) Constr. rmsd 2.97857e+02 -1.04569e+02 1.96355e-04 DD step 15388999 load imb.: force 20.8% Step Time Lambda 15389000 307780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84389e+03 1.23209e+04 5.20242e+01 6.07834e+01 -9.09007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43430e+04 -1.51078e+04 -1.25074e+05 3.13685e+04 -9.37053e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 -1.08847e+02 2.00265e-04 DD step 15389499 load imb.: force 18.5% Step Time Lambda 15389500 307790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07945e+03 1.23578e+04 4.42703e+01 4.92509e+01 -9.14630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54648e+04 -1.53529e+04 -1.26750e+05 3.12170e+04 -9.55329e+04 Temperature Pressure (bar) Constr. rmsd 2.98605e+02 3.63003e+01 1.86058e-04 DD step 15389999 load imb.: force 20.6% Step Time Lambda 15390000 307800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00203e+03 1.22656e+04 4.10331e+01 6.34062e+01 -9.15355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38457e+04 -1.52033e+04 -1.25212e+05 3.11644e+04 -9.40481e+04 Temperature Pressure (bar) Constr. rmsd 2.98103e+02 2.10556e+01 1.91132e-04 DD step 15390499 load imb.: force 22.9% Step Time Lambda 15390500 307810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07617e+03 1.24617e+04 3.95039e+01 7.69293e+01 -9.16045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50953e+04 -1.54102e+04 -1.26456e+05 3.17431e+04 -9.47126e+04 Temperature Pressure (bar) Constr. rmsd 3.03638e+02 3.02715e+01 1.94637e-04 DD step 15390999 load imb.: force 19.4% Step Time Lambda 15391000 307820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97259e+03 1.23831e+04 3.94057e+01 5.53800e+01 -9.11998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51686e+04 -1.53201e+04 -1.26238e+05 3.16426e+04 -9.45955e+04 Temperature Pressure (bar) Constr. rmsd 3.02677e+02 -1.17179e+02 1.90017e-04 DD step 15391499 load imb.: force 20.6% Step Time Lambda 15391500 307830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13170e+03 1.22312e+04 2.91265e+01 4.02019e+01 -9.15622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48717e+04 -1.54345e+04 -1.26436e+05 3.10814e+04 -9.53549e+04 Temperature Pressure (bar) Constr. rmsd 2.97309e+02 -7.02903e+01 2.00734e-04 DD step 15391999 load imb.: force 20.0% Step Time Lambda 15392000 307840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92426e+03 1.21309e+04 2.67914e+01 6.91866e+01 -9.10552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45714e+04 -1.52563e+04 -1.25732e+05 3.12961e+04 -9.44355e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 -4.37313e+01 1.88374e-04 DD step 15392499 load imb.: force 19.5% Step Time Lambda 15392500 307850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99054e+03 1.22079e+04 3.67676e+01 6.98622e+01 -9.14159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48736e+04 -1.52505e+04 -1.26235e+05 3.15264e+04 -9.47086e+04 Temperature Pressure (bar) Constr. rmsd 3.01565e+02 -6.02066e-01 1.97949e-04 DD step 15392999 load imb.: force 17.6% Step Time Lambda 15393000 307860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06146e+03 1.21696e+04 2.84826e+01 5.38976e+01 -9.11447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48530e+04 -1.53423e+04 -1.26027e+05 3.17106e+04 -9.43160e+04 Temperature Pressure (bar) Constr. rmsd 3.03327e+02 3.85686e+01 2.04587e-04 DD step 15393499 load imb.: force 20.5% Step Time Lambda 15393500 307870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97481e+03 1.24170e+04 3.45171e+01 6.87544e+01 -9.11728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49620e+04 -1.53711e+04 -1.26011e+05 3.14121e+04 -9.45987e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 2.67995e+01 2.10962e-04 DD step 15393999 load imb.: force 18.1% Step Time Lambda 15394000 307880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03830e+03 1.22337e+04 4.62837e+01 7.21969e+01 -9.06809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47707e+04 -1.53300e+04 -1.25391e+05 3.10147e+04 -9.43764e+04 Temperature Pressure (bar) Constr. rmsd 2.96671e+02 5.77057e+01 1.97401e-04 DD step 15394499 load imb.: force 22.1% Step Time Lambda 15394500 307890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96715e+03 1.21807e+04 3.63797e+01 6.38100e+01 -9.12533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46132e+04 -1.51931e+04 -1.25812e+05 3.15659e+04 -9.42458e+04 Temperature Pressure (bar) Constr. rmsd 3.01943e+02 4.52667e+00 1.97813e-04 DD step 15394999 load imb.: force 18.3% Step Time Lambda 15395000 307900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83987e+03 1.23334e+04 3.40641e+01 4.76768e+01 -9.10208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50403e+04 -1.52797e+04 -1.26086e+05 3.13100e+04 -9.47758e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 2.86486e+01 1.85449e-04 DD step 15395499 load imb.: force 20.0% Step Time Lambda 15395500 307910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76679e+03 1.22737e+04 1.28471e+01 7.43277e+01 -9.04549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48980e+04 -1.51814e+04 -1.25407e+05 3.19675e+04 -9.34392e+04 Temperature Pressure (bar) Constr. rmsd 3.05785e+02 -3.33558e+00 1.95238e-04 DD step 15395999 load imb.: force 17.6% Step Time Lambda 15396000 307920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99308e+03 1.24246e+04 2.41163e+01 6.29376e+01 -9.10942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52144e+04 -1.53166e+04 -1.26120e+05 3.12021e+04 -9.49183e+04 Temperature Pressure (bar) Constr. rmsd 2.98463e+02 -3.39058e+01 1.91191e-04 DD step 15396499 load imb.: force 19.9% Step Time Lambda 15396500 307930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02227e+03 1.21596e+04 3.81876e+01 6.74357e+01 -9.09180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48367e+04 -1.52239e+04 -1.25691e+05 3.14321e+04 -9.42589e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 -6.97614e+00 1.96804e-04 DD step 15396999 load imb.: force 19.8% Step Time Lambda 15397000 307940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05905e+03 1.22463e+04 2.30351e+01 6.30287e+01 -9.10001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39847e+04 -1.52072e+04 -1.24801e+05 3.10875e+04 -9.37131e+04 Temperature Pressure (bar) Constr. rmsd 2.97367e+02 9.56716e+00 2.02794e-04 DD step 15397499 load imb.: force 18.1% Step Time Lambda 15397500 307950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10799e+03 1.23068e+04 3.05179e+01 5.16887e+01 -9.08773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49921e+04 -1.52500e+04 -1.25622e+05 3.17813e+04 -9.38410e+04 Temperature Pressure (bar) Constr. rmsd 3.04003e+02 7.36152e+01 1.88416e-04 DD step 15397999 load imb.: force 25.7% Step Time Lambda 15398000 307960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15667e+03 1.21933e+04 5.33560e+01 6.76604e+01 -9.06798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50716e+04 -1.51955e+04 -1.25476e+05 3.12310e+04 -9.42450e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 -3.18313e+01 1.87472e-04 DD step 15398499 load imb.: force 17.4% Step Time Lambda 15398500 307970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95398e+03 1.21652e+04 2.90310e+01 6.29010e+01 -9.06606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53270e+04 -1.52531e+04 -1.26030e+05 3.18617e+04 -9.41680e+04 Temperature Pressure (bar) Constr. rmsd 3.04773e+02 -3.93290e+01 1.99735e-04 DD step 15398999 load imb.: force 20.2% Step Time Lambda 15399000 307980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01854e+03 1.20943e+04 2.46721e+01 3.89252e+01 -9.11929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48028e+04 -1.52409e+04 -1.26060e+05 3.14847e+04 -9.45755e+04 Temperature Pressure (bar) Constr. rmsd 3.01166e+02 1.87211e+01 1.95131e-04 DD step 15399499 load imb.: force 23.0% Step Time Lambda 15399500 307990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06666e+03 1.22890e+04 3.37979e+01 5.83035e+01 -9.06106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39864e+04 -1.52405e+04 -1.24390e+05 3.16104e+04 -9.27793e+04 Temperature Pressure (bar) Constr. rmsd 3.02369e+02 5.49683e+01 1.91731e-04 DD step 15399999 load imb.: force 21.3% Step Time Lambda 15400000 308000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90758e+03 1.23184e+04 2.33137e+01 7.58740e+01 -9.05373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49755e+04 -1.52775e+04 -1.25465e+05 3.16313e+04 -9.38338e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 -7.49555e+00 2.01721e-04 DD step 15400499 load imb.: force 17.8% Step Time Lambda 15400500 308010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91473e+03 1.21061e+04 3.04873e+01 5.38639e+01 -9.14670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43431e+04 -1.51976e+04 -1.25902e+05 3.12789e+04 -9.46236e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 -1.95348e+01 1.92934e-04 DD step 15400999 load imb.: force 19.3% Step Time Lambda 15401000 308020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14868e+03 1.23778e+04 3.35848e+01 6.19069e+01 -9.13845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48904e+04 -1.53433e+04 -1.25996e+05 3.11971e+04 -9.47992e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 -5.92753e+01 2.05349e-04 DD step 15401499 load imb.: force 23.3% Step Time Lambda 15401500 308030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06481e+03 1.20468e+04 3.22840e+01 8.13893e+01 -9.09278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45341e+04 -1.52327e+04 -1.25469e+05 3.18803e+04 -9.35890e+04 Temperature Pressure (bar) Constr. rmsd 3.04951e+02 -3.99586e+01 2.01205e-04 DD step 15401999 load imb.: force 20.2% Step Time Lambda 15402000 308040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89482e+03 1.23801e+04 2.60009e+01 3.87983e+01 -9.08959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52279e+04 -1.53370e+04 -1.26121e+05 3.15194e+04 -9.46017e+04 Temperature Pressure (bar) Constr. rmsd 3.01498e+02 7.95486e+01 1.96523e-04 DD step 15402499 load imb.: force 19.4% Step Time Lambda 15402500 308050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04298e+03 1.23655e+04 2.34690e+01 1.15077e+02 -9.04457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49318e+04 -1.53612e+04 -1.25192e+05 3.12976e+04 -9.38941e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 -6.61048e+01 1.93341e-04 DD step 15402999 load imb.: force 17.9% Step Time Lambda 15403000 308060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15174e+03 1.21482e+04 2.48317e+01 4.93867e+01 -9.13647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44815e+04 -1.53349e+04 -1.25807e+05 3.11386e+04 -9.46684e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 -8.35460e+01 1.98741e-04 DD step 15403499 load imb.: force 18.4% Step Time Lambda 15403500 308070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09898e+03 1.22310e+04 3.10950e+01 6.12759e+01 -9.05274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42283e+04 -1.53538e+04 -1.24687e+05 3.19038e+04 -9.27834e+04 Temperature Pressure (bar) Constr. rmsd 3.05175e+02 7.98089e+00 1.94481e-04 DD step 15403999 load imb.: force 20.6% Step Time Lambda 15404000 308080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04770e+03 1.23224e+04 3.04893e+01 6.91368e+01 -9.09628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47808e+04 -1.53283e+04 -1.25602e+05 3.12257e+04 -9.43765e+04 Temperature Pressure (bar) Constr. rmsd 2.98689e+02 -3.58774e+01 1.90443e-04 DD step 15404499 load imb.: force 18.9% Step Time Lambda 15404500 308090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92325e+03 1.21885e+04 3.82323e+01 4.90211e+01 -9.11154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45726e+04 -1.52248e+04 -1.25714e+05 3.15614e+04 -9.41524e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 -2.01072e+01 1.98195e-04 DD step 15404999 load imb.: force 20.4% Step Time Lambda 15405000 308100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97671e+03 1.21194e+04 2.84750e+01 8.34053e+01 -9.09561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44582e+04 -1.52050e+04 -1.25411e+05 3.15236e+04 -9.38877e+04 Temperature Pressure (bar) Constr. rmsd 3.01538e+02 5.38571e+00 2.05433e-04 DD step 15405499 load imb.: force 20.8% Step Time Lambda 15405500 308110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00731e+03 1.21647e+04 3.02870e+01 6.79440e+01 -9.14835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46105e+04 -1.51611e+04 -1.25985e+05 3.14446e+04 -9.45402e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 5.46784e+01 1.99390e-04 DD step 15405999 load imb.: force 22.1% Step Time Lambda 15406000 308120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06235e+03 1.23947e+04 2.71646e+01 4.00986e+01 -9.11699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43476e+04 -1.51948e+04 -1.25188e+05 3.14438e+04 -9.37442e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 5.97364e+00 2.01048e-04 DD step 15406499 load imb.: force 20.1% Step Time Lambda 15406500 308130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98757e+03 1.22551e+04 2.48457e+01 6.33935e+01 -9.12658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43867e+04 -1.51618e+04 -1.25483e+05 3.17996e+04 -9.36838e+04 Temperature Pressure (bar) Constr. rmsd 3.04179e+02 -8.10243e+01 1.90551e-04 DD step 15406999 load imb.: force 21.8% Step Time Lambda 15407000 308140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06592e+03 1.23918e+04 3.68456e+01 7.29309e+01 -9.16791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52603e+04 -1.54020e+04 -1.26774e+05 3.13771e+04 -9.53967e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 -2.57476e+01 1.91854e-04 DD step 15407499 load imb.: force 17.3% Step Time Lambda 15407500 308150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05912e+03 1.23676e+04 2.82162e+01 5.72928e+01 -9.13608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52650e+04 -1.53755e+04 -1.26489e+05 3.10272e+04 -9.54618e+04 Temperature Pressure (bar) Constr. rmsd 2.96790e+02 -6.42527e+01 1.98691e-04 DD step 15407999 load imb.: force 18.3% Step Time Lambda 15408000 308160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01222e+03 1.23112e+04 2.82686e+01 6.49125e+01 -9.15433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45874e+04 -1.53133e+04 -1.26027e+05 3.11168e+04 -9.49107e+04 Temperature Pressure (bar) Constr. rmsd 2.97647e+02 -5.22039e+01 1.84729e-04 DD step 15408499 load imb.: force 18.7% Step Time Lambda 15408500 308170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98052e+03 1.24242e+04 2.02642e+01 7.50818e+01 -9.14523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54515e+04 -1.53681e+04 -1.26772e+05 3.17521e+04 -9.50197e+04 Temperature Pressure (bar) Constr. rmsd 3.03724e+02 -2.43302e+01 1.97526e-04 DD step 15408999 load imb.: force 19.1% Step Time Lambda 15409000 308180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18489e+03 1.24646e+04 2.76313e+01 5.58927e+01 -9.09303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50256e+04 -1.54355e+04 -1.25658e+05 3.11628e+04 -9.44955e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 -5.70713e+01 1.96146e-04 DD step 15409499 load imb.: force 20.1% Step Time Lambda 15409500 308190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13897e+03 1.20419e+04 2.10653e+01 8.76009e+01 -9.07036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43651e+04 -1.51602e+04 -1.24939e+05 3.14010e+04 -9.35383e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 -1.19737e+02 1.91532e-04 DD step 15409999 load imb.: force 18.3% Step Time Lambda 15410000 308200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08088e+03 1.22303e+04 3.30641e+01 5.34344e+01 -9.12733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49054e+04 -1.52668e+04 -1.26048e+05 3.16637e+04 -9.43840e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 1.17672e+02 2.16121e-04 DD step 15410499 load imb.: force 22.2% Step Time Lambda 15410500 308210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92097e+03 1.22807e+04 2.91299e+01 7.49976e+01 -9.07651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43390e+04 -1.51943e+04 -1.24993e+05 3.17839e+04 -9.32087e+04 Temperature Pressure (bar) Constr. rmsd 3.04029e+02 4.42275e+01 1.98669e-04 DD step 15410999 load imb.: force 16.2% Step Time Lambda 15411000 308220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94102e+03 1.22733e+04 2.99759e+01 7.14724e+01 -9.04490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46104e+04 -1.52381e+04 -1.24982e+05 3.09978e+04 -9.39840e+04 Temperature Pressure (bar) Constr. rmsd 2.96509e+02 -9.26097e+00 1.90328e-04 DD step 15411499 load imb.: force 21.6% Step Time Lambda 15411500 308230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98370e+03 1.21064e+04 3.49993e+01 6.32209e+01 -9.09290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50708e+04 -1.52318e+04 -1.26043e+05 3.15150e+04 -9.45282e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 1.91591e+01 1.88100e-04 DD step 15411999 load imb.: force 25.9% Step Time Lambda 15412000 308240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07098e+03 1.25672e+04 3.40956e+01 5.79925e+01 -9.09811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51473e+04 -1.54398e+04 -1.25838e+05 3.15079e+04 -9.43301e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 7.89464e+00 2.00391e-04 DD step 15412499 load imb.: force 18.3% Step Time Lambda 15412500 308250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10392e+03 1.23992e+04 3.33113e+01 4.97076e+01 -9.12531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48016e+04 -1.52401e+04 -1.25709e+05 3.16126e+04 -9.40960e+04 Temperature Pressure (bar) Constr. rmsd 3.02390e+02 3.03218e+01 2.04402e-04 DD step 15412999 load imb.: force 18.4% Step Time Lambda 15413000 308260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95654e+03 1.20533e+04 2.41280e+01 8.70614e+01 -9.08827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51062e+04 -1.52086e+04 -1.26076e+05 3.09159e+04 -9.51604e+04 Temperature Pressure (bar) Constr. rmsd 2.95726e+02 5.87501e+01 1.98666e-04 DD step 15413499 load imb.: force 19.3% Step Time Lambda 15413500 308270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12015e+03 1.23846e+04 4.43931e+01 7.30495e+01 -9.05580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55530e+04 -1.53580e+04 -1.25847e+05 3.18401e+04 -9.40066e+04 Temperature Pressure (bar) Constr. rmsd 3.04566e+02 -1.94254e+01 1.94748e-04 DD step 15413999 load imb.: force 18.2% Step Time Lambda 15414000 308280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17691e+03 1.22265e+04 3.76920e+01 7.88387e+01 -9.10706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48687e+04 -1.53036e+04 -1.25723e+05 3.15236e+04 -9.41992e+04 Temperature Pressure (bar) Constr. rmsd 3.01539e+02 9.95509e+01 1.95427e-04 DD step 15414499 load imb.: force 19.8% Step Time Lambda 15414500 308290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99653e+03 1.20765e+04 3.13258e+01 5.50940e+01 -9.06059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50937e+04 -1.51757e+04 -1.25716e+05 3.12922e+04 -9.44236e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 -8.26618e+00 1.97481e-04 DD step 15414999 load imb.: force 20.4% Step Time Lambda 15415000 308300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08410e+03 1.23657e+04 2.77716e+01 6.37874e+01 -9.11169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48599e+04 -1.52774e+04 -1.25713e+05 3.14899e+04 -9.42230e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 4.80230e+01 1.98902e-04 DD step 15415499 load imb.: force 22.1% Step Time Lambda 15415500 308310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01075e+03 1.22442e+04 4.21847e+01 5.09229e+01 -9.05410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51698e+04 -1.53085e+04 -1.25671e+05 3.17352e+04 -9.39361e+04 Temperature Pressure (bar) Constr. rmsd 3.03562e+02 1.06188e+01 1.99272e-04 DD step 15415999 load imb.: force 19.7% Step Time Lambda 15416000 308320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21257e+03 1.22786e+04 2.96712e+01 8.37966e+01 -9.15193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50392e+04 -1.53284e+04 -1.26282e+05 3.11885e+04 -9.50937e+04 Temperature Pressure (bar) Constr. rmsd 2.98334e+02 3.08401e+01 2.00617e-04 DD step 15416499 load imb.: force 18.3% Step Time Lambda 15416500 308330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20123e+03 1.24689e+04 2.83107e+01 4.58027e+01 -9.10930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49686e+04 -1.55135e+04 -1.25831e+05 3.13957e+04 -9.44351e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 -2.73848e+01 1.98570e-04 DD step 15416999 load imb.: force 20.3% Step Time Lambda 15417000 308340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14982e+03 1.20111e+04 3.68276e+01 6.45851e+01 -9.13953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42855e+04 -1.52025e+04 -1.25621e+05 3.08565e+04 -9.47645e+04 Temperature Pressure (bar) Constr. rmsd 2.95158e+02 -2.31785e+01 1.86062e-04 DD step 15417499 load imb.: force 21.1% Step Time Lambda 15417500 308350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02118e+03 1.24452e+04 2.78316e+01 5.67602e+01 -9.10111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53490e+04 -1.54298e+04 -1.26239e+05 3.10796e+04 -9.51594e+04 Temperature Pressure (bar) Constr. rmsd 2.97292e+02 -4.63045e+01 1.95565e-04 DD step 15417999 load imb.: force 18.6% Step Time Lambda 15418000 308360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06461e+03 1.22316e+04 2.15348e+01 6.71444e+01 -9.12688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52734e+04 -1.50387e+04 -1.26196e+05 3.12195e+04 -9.49766e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 2.14242e+01 2.01721e-04 DD step 15418499 load imb.: force 20.9% Step Time Lambda 15418500 308370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96042e+03 1.22186e+04 2.97111e+01 6.11424e+01 -9.08835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47793e+04 -1.52342e+04 -1.25627e+05 3.13116e+04 -9.43155e+04 Temperature Pressure (bar) Constr. rmsd 2.99511e+02 -1.88051e+01 1.97201e-04 DD step 15418999 load imb.: force 20.0% Step Time Lambda 15419000 308380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96702e+03 1.23145e+04 2.46028e+01 8.92510e+01 -9.12670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43103e+04 -1.52325e+04 -1.25415e+05 3.13280e+04 -9.40865e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 -7.16642e+01 2.02665e-04 DD step 15419499 load imb.: force 17.4% Step Time Lambda 15419500 308390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12978e+03 1.21759e+04 2.52851e+01 4.76130e+01 -9.10688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42455e+04 -1.52640e+04 -1.25200e+05 3.14088e+04 -9.37909e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 2.61256e+01 1.98487e-04 DD step 15419999 load imb.: force 20.9% Step Time Lambda 15420000 308400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25336e+03 1.23229e+04 2.20424e+01 7.12042e+01 -9.12397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54202e+04 -1.53407e+04 -1.26331e+05 3.18303e+04 -9.45008e+04 Temperature Pressure (bar) Constr. rmsd 3.04472e+02 1.05255e+02 1.99237e-04 DD step 15420499 load imb.: force 22.2% Step Time Lambda 15420500 308410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09502e+03 1.22542e+04 3.29164e+01 7.36819e+01 -9.11127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50602e+04 -1.52948e+04 -1.26012e+05 3.13223e+04 -9.46896e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 1.42908e+01 1.93987e-04 DD step 15420999 load imb.: force 21.0% Step Time Lambda 15421000 308420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11076e+03 1.21375e+04 2.67333e+01 4.76414e+01 -9.13538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41605e+04 -1.52696e+04 -1.25461e+05 3.10293e+04 -9.44320e+04 Temperature Pressure (bar) Constr. rmsd 2.96810e+02 -6.91929e+01 1.88358e-04 DD step 15421499 load imb.: force 18.6% Step Time Lambda 15421500 308430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97014e+03 1.22580e+04 4.31194e+01 4.27032e+01 -9.13880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47752e+04 -1.53063e+04 -1.26155e+05 3.17666e+04 -9.43889e+04 Temperature Pressure (bar) Constr. rmsd 3.03863e+02 -4.74477e+01 2.06000e-04 DD step 15421999 load imb.: force 17.4% Step Time Lambda 15422000 308440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01835e+03 1.24195e+04 4.38103e+01 7.62338e+01 -9.08553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53075e+04 -1.53729e+04 -1.25978e+05 3.13162e+04 -9.46617e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 -5.07149e+01 1.87595e-04 DD step 15422499 load imb.: force 17.1% Step Time Lambda 15422500 308450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96889e+03 1.21593e+04 1.96293e+01 5.08546e+01 -9.08906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44334e+04 -1.51442e+04 -1.25269e+05 3.10806e+04 -9.41889e+04 Temperature Pressure (bar) Constr. rmsd 2.97301e+02 2.05051e+00 2.00675e-04 DD step 15422999 load imb.: force 25.1% Step Time Lambda 15423000 308460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14683e+03 1.22955e+04 2.50651e+01 4.72250e+01 -9.05115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47734e+04 -1.52252e+04 -1.24996e+05 3.20784e+04 -9.29171e+04 Temperature Pressure (bar) Constr. rmsd 3.06845e+02 -2.72612e+01 1.98169e-04 DD step 15423499 load imb.: force 26.6% Step Time Lambda 15423500 308470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92777e+03 1.22706e+04 3.19634e+01 6.54894e+01 -9.07550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52405e+04 -1.53408e+04 -1.26040e+05 3.12336e+04 -9.48068e+04 Temperature Pressure (bar) Constr. rmsd 2.98764e+02 6.07536e+01 1.89414e-04 DD step 15423999 load imb.: force 20.1% Step Time Lambda 15424000 308480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95816e+03 1.21340e+04 2.38908e+01 6.00902e+01 -9.12930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47818e+04 -1.52436e+04 -1.26142e+05 3.14476e+04 -9.46947e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 -3.79889e+00 1.98081e-04 DD step 15424499 load imb.: force 21.0% Step Time Lambda 15424500 308490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12168e+03 1.23020e+04 3.13484e+01 5.67775e+01 -9.10264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46347e+04 -1.51405e+04 -1.25290e+05 3.11502e+04 -9.41395e+04 Temperature Pressure (bar) Constr. rmsd 2.97967e+02 5.85645e+01 1.96113e-04 DD step 15424999 load imb.: force 22.1% Step Time Lambda 15425000 308500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12364e+03 1.22758e+04 4.35330e+01 7.45731e+01 -9.12246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47429e+04 -1.52035e+04 -1.25654e+05 3.15492e+04 -9.41044e+04 Temperature Pressure (bar) Constr. rmsd 3.01783e+02 -6.17600e+01 1.93471e-04 DD step 15425499 load imb.: force 21.5% Step Time Lambda 15425500 308510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12410e+03 1.23686e+04 4.18271e+01 6.17113e+01 -9.14469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44959e+04 -1.53209e+04 -1.25667e+05 3.10392e+04 -9.46283e+04 Temperature Pressure (bar) Constr. rmsd 2.96905e+02 -9.06642e+01 1.85428e-04 DD step 15425999 load imb.: force 20.5% Step Time Lambda 15426000 308520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13423e+03 1.22716e+04 2.08188e+01 5.74933e+01 -9.10292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49950e+04 -1.53530e+04 -1.25893e+05 3.09428e+04 -9.49503e+04 Temperature Pressure (bar) Constr. rmsd 2.95983e+02 -6.43216e+01 2.05501e-04 DD step 15426499 load imb.: force 18.7% Step Time Lambda 15426500 308530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87797e+03 1.21604e+04 3.79407e+01 6.17188e+01 -9.08540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51614e+04 -1.52275e+04 -1.26105e+05 3.10878e+04 -9.50171e+04 Temperature Pressure (bar) Constr. rmsd 2.97370e+02 -4.25365e+00 1.92957e-04 DD step 15426999 load imb.: force 17.7% Step Time Lambda 15427000 308540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91441e+03 1.20374e+04 2.77541e+01 5.60787e+01 -9.15224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44101e+04 -1.50919e+04 -1.25989e+05 3.08785e+04 -9.51103e+04 Temperature Pressure (bar) Constr. rmsd 2.95368e+02 1.20209e+01 1.87336e-04 DD step 15427499 load imb.: force 21.1% Step Time Lambda 15427500 308550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03178e+03 1.22405e+04 2.04541e+01 5.40317e+01 -9.15462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46338e+04 -1.50962e+04 -1.25929e+05 3.10275e+04 -9.49020e+04 Temperature Pressure (bar) Constr. rmsd 2.96793e+02 9.87280e+01 1.94541e-04 DD step 15427999 load imb.: force 18.6% Step Time Lambda 15428000 308560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08198e+03 1.24688e+04 4.26931e+01 8.52345e+01 -9.11102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54233e+04 -1.53537e+04 -1.26208e+05 3.12500e+04 -9.49584e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 -5.79517e+00 2.00130e-04 DD step 15428499 load imb.: force 16.8% Step Time Lambda 15428500 308570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00756e+03 1.25413e+04 3.19508e+01 5.27854e+01 -9.10424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49441e+04 -1.53036e+04 -1.25657e+05 3.09711e+04 -9.46855e+04 Temperature Pressure (bar) Constr. rmsd 2.96254e+02 -6.21383e+01 2.11042e-04 DD step 15428999 load imb.: force 17.4% Step Time Lambda 15429000 308580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13415e+03 1.24694e+04 3.04693e+01 7.14948e+01 -9.09915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51350e+04 -1.54270e+04 -1.25848e+05 3.15494e+04 -9.42986e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 5.51998e+01 1.98415e-04 DD step 15429499 load imb.: force 17.1% Step Time Lambda 15429500 308590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03371e+03 1.24007e+04 2.85331e+01 7.15171e+01 -9.16361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49759e+04 -1.54716e+04 -1.26549e+05 3.17311e+04 -9.48180e+04 Temperature Pressure (bar) Constr. rmsd 3.03524e+02 -3.79697e+00 2.02693e-04 DD step 15429999 load imb.: force 19.2% Step Time Lambda 15430000 308600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01290e+03 1.24149e+04 2.30675e+01 6.13380e+01 -9.11317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48359e+04 -1.52729e+04 -1.25728e+05 3.12013e+04 -9.45269e+04 Temperature Pressure (bar) Constr. rmsd 2.98456e+02 -1.20196e+01 1.95140e-04 DD step 15430499 load imb.: force 19.8% Step Time Lambda 15430500 308610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10606e+03 1.21548e+04 2.74448e+01 4.99609e+01 -9.10297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49568e+04 -1.52790e+04 -1.25927e+05 3.11305e+04 -9.47968e+04 Temperature Pressure (bar) Constr. rmsd 2.97779e+02 6.73516e+01 1.91206e-04 DD step 15430999 load imb.: force 20.4% Step Time Lambda 15431000 308620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93539e+03 1.22343e+04 2.87608e+01 7.90102e+01 -9.10607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49692e+04 -1.52026e+04 -1.25955e+05 3.10338e+04 -9.49212e+04 Temperature Pressure (bar) Constr. rmsd 2.96854e+02 -3.86686e-01 1.90343e-04 DD step 15431499 load imb.: force 21.8% Step Time Lambda 15431500 308630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91970e+03 1.22117e+04 3.10854e+01 8.14568e+01 -9.11541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51728e+04 -1.51688e+04 -1.26252e+05 3.13750e+04 -9.48769e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 9.66445e+01 1.95900e-04 DD step 15431999 load imb.: force 23.8% Step Time Lambda 15432000 308640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87000e+03 1.20611e+04 4.70629e+01 6.20515e+01 -9.10884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51042e+04 -1.52465e+04 -1.26399e+05 3.11909e+04 -9.52080e+04 Temperature Pressure (bar) Constr. rmsd 2.98356e+02 3.08766e+01 1.88792e-04 DD step 15432499 load imb.: force 19.4% Step Time Lambda 15432500 308650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01261e+03 1.22951e+04 1.78283e+01 5.30320e+01 -9.14135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51479e+04 -1.53250e+04 -1.26508e+05 3.11601e+04 -9.53478e+04 Temperature Pressure (bar) Constr. rmsd 2.98061e+02 -1.79379e+01 1.93340e-04 DD step 15432999 load imb.: force 19.6% Step Time Lambda 15433000 308660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06183e+03 1.21639e+04 3.00898e+01 4.53243e+01 -9.06918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47918e+04 -1.53361e+04 -1.25518e+05 3.15510e+04 -9.39675e+04 Temperature Pressure (bar) Constr. rmsd 3.01801e+02 -8.16204e+01 2.12215e-04 DD step 15433499 load imb.: force 25.0% Step Time Lambda 15433500 308670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23300e+03 1.23829e+04 2.58676e+01 5.30150e+01 -9.11235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50290e+04 -1.54509e+04 -1.25909e+05 3.12398e+04 -9.46690e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 2.61057e+01 1.98605e-04 DD step 15433999 load imb.: force 18.2% Step Time Lambda 15434000 308680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15330e+03 1.22664e+04 2.07934e+01 5.14148e+01 -9.10494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47044e+04 -1.53472e+04 -1.25609e+05 3.14725e+04 -9.41367e+04 Temperature Pressure (bar) Constr. rmsd 3.01050e+02 -5.26196e+01 1.83863e-04 DD step 15434499 load imb.: force 20.0% Step Time Lambda 15434500 308690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90623e+03 1.21396e+04 2.65477e+01 5.87504e+01 -9.03006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47496e+04 -1.51231e+04 -1.25042e+05 3.11286e+04 -9.39135e+04 Temperature Pressure (bar) Constr. rmsd 2.97760e+02 1.33743e+02 1.98573e-04 DD step 15434999 load imb.: force 19.5% Step Time Lambda 15435000 308700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19174e+03 1.22701e+04 3.45775e+01 4.46139e+01 -9.11230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46877e+04 -1.53079e+04 -1.25578e+05 3.18832e+04 -9.36944e+04 Temperature Pressure (bar) Constr. rmsd 3.04978e+02 2.46859e+01 2.06033e-04 DD step 15435499 load imb.: force 18.1% Step Time Lambda 15435500 308710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12725e+03 1.22856e+04 3.24694e+01 4.95516e+01 -9.09433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41036e+04 -1.53333e+04 -1.24885e+05 3.20172e+04 -9.28681e+04 Temperature Pressure (bar) Constr. rmsd 3.06260e+02 -1.40506e+01 2.00736e-04 DD step 15435999 load imb.: force 17.0% Step Time Lambda 15436000 308720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08020e+03 1.19640e+04 2.62706e+01 7.12032e+01 -9.08335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47975e+04 -1.51741e+04 -1.25664e+05 3.11544e+04 -9.45091e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 6.67595e+01 1.92816e-04 DD step 15436499 load imb.: force 18.4% Step Time Lambda 15436500 308730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06305e+03 1.20614e+04 4.28758e+01 5.61044e+01 -9.13825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40757e+04 -1.51831e+04 -1.25418e+05 3.12489e+04 -9.41690e+04 Temperature Pressure (bar) Constr. rmsd 2.98911e+02 -3.02206e+01 1.92381e-04 DD step 15436999 load imb.: force 18.5% Step Time Lambda 15437000 308740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20018e+03 1.22847e+04 3.24870e+01 6.50245e+01 -9.14192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49138e+04 -1.53533e+04 -1.26104e+05 3.14593e+04 -9.46447e+04 Temperature Pressure (bar) Constr. rmsd 3.00924e+02 -1.24479e+01 1.88871e-04 DD step 15437499 load imb.: force 19.8% Step Time Lambda 15437500 308750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17299e+03 1.21376e+04 3.12175e+01 8.54937e+01 -9.09267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52891e+04 -1.54275e+04 -1.26216e+05 3.14689e+04 -9.47470e+04 Temperature Pressure (bar) Constr. rmsd 3.01016e+02 7.14139e+01 2.08201e-04 DD step 15437999 load imb.: force 18.9% Step Time Lambda 15438000 308760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14168e+03 1.21197e+04 2.78612e+01 4.34146e+01 -9.07182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49539e+04 -1.51718e+04 -1.25511e+05 3.14267e+04 -9.40846e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 6.39317e+01 2.16135e-04 DD step 15438499 load imb.: force 19.4% Step Time Lambda 15438500 308770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98966e+03 1.21797e+04 3.30432e+01 5.75833e+01 -9.08623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48878e+04 -1.51037e+04 -1.25594e+05 3.14635e+04 -9.41303e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 -1.87704e+01 1.90703e-04 DD step 15438999 load imb.: force 17.6% Step Time Lambda 15439000 308780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07208e+03 1.23966e+04 2.97936e+01 5.19479e+01 -9.11849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57440e+04 -1.54466e+04 -1.26825e+05 3.13140e+04 -9.55112e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 3.17289e+01 1.87672e-04 DD step 15439499 load imb.: force 19.3% Step Time Lambda 15439500 308790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16296e+03 1.24297e+04 3.21071e+01 7.12175e+01 -9.17010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55105e+04 -1.55969e+04 -1.27112e+05 3.11289e+04 -9.59835e+04 Temperature Pressure (bar) Constr. rmsd 2.97763e+02 2.70653e+01 1.91842e-04 DD step 15439999 load imb.: force 19.1% Step Time Lambda 15440000 308800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07718e+03 1.21153e+04 4.48360e+01 7.00471e+01 -9.11514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40129e+04 -1.53098e+04 -1.25167e+05 3.15731e+04 -9.35936e+04 Temperature Pressure (bar) Constr. rmsd 3.02012e+02 -5.93668e+01 2.09845e-04 DD step 15440499 load imb.: force 20.7% Step Time Lambda 15440500 308810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16119e+03 1.21264e+04 3.33759e+01 5.16509e+01 -9.12703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48119e+04 -1.52367e+04 -1.25946e+05 3.11687e+04 -9.47776e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 -9.57484e+00 1.99180e-04 DD step 15440999 load imb.: force 19.0% Step Time Lambda 15441000 308820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13438e+03 1.23432e+04 3.84148e+01 6.62194e+01 -9.12824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47736e+04 -1.52865e+04 -1.25760e+05 3.09152e+04 -9.48451e+04 Temperature Pressure (bar) Constr. rmsd 2.95719e+02 -1.67428e+01 1.85344e-04 DD step 15441499 load imb.: force 17.2% Step Time Lambda 15441500 308830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05326e+03 1.22467e+04 4.95733e+01 5.25186e+01 -9.11278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45907e+04 -1.52283e+04 -1.25545e+05 3.10369e+04 -9.45077e+04 Temperature Pressure (bar) Constr. rmsd 2.96883e+02 -7.94480e+00 1.93485e-04 DD step 15441999 load imb.: force 24.1% Step Time Lambda 15442000 308840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97226e+03 1.21531e+04 5.30233e+01 6.56070e+01 -9.08422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43151e+04 -1.50192e+04 -1.24933e+05 3.10543e+04 -9.38783e+04 Temperature Pressure (bar) Constr. rmsd 2.97050e+02 -5.14823e+01 1.90609e-04 DD step 15442499 load imb.: force 18.1% Step Time Lambda 15442500 308850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14218e+03 1.21470e+04 2.64949e+01 5.38522e+01 -9.11411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46749e+04 -1.53001e+04 -1.25746e+05 3.14488e+04 -9.42977e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 4.65797e+01 1.98499e-04 DD step 15442999 load imb.: force 21.0% Step Time Lambda 15443000 308860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00148e+03 1.22393e+04 4.21271e+01 6.72491e+01 -9.10554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42969e+04 -1.51961e+04 -1.25198e+05 3.16511e+04 -9.35471e+04 Temperature Pressure (bar) Constr. rmsd 3.02758e+02 1.80960e+01 1.85399e-04 DD step 15443499 load imb.: force 20.0% Step Time Lambda 15443500 308870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87384e+03 1.22893e+04 3.03670e+01 5.60427e+01 -9.10695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50072e+04 -1.52293e+04 -1.26056e+05 3.12319e+04 -9.48246e+04 Temperature Pressure (bar) Constr. rmsd 2.98748e+02 3.47819e+01 2.00052e-04 DD step 15443999 load imb.: force 17.9% Step Time Lambda 15444000 308880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95223e+03 1.20777e+04 3.05315e+01 6.78573e+01 -9.08367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42125e+04 -1.51442e+04 -1.25065e+05 3.16386e+04 -9.34265e+04 Temperature Pressure (bar) Constr. rmsd 3.02639e+02 6.91572e+01 1.94130e-04 DD step 15444499 load imb.: force 23.2% Step Time Lambda 15444500 308890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03002e+03 1.23778e+04 3.59227e+01 5.66360e+01 -9.08295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53521e+04 -1.53224e+04 -1.26004e+05 3.16689e+04 -9.43347e+04 Temperature Pressure (bar) Constr. rmsd 3.02929e+02 3.27907e+01 1.97700e-04 DD step 15444999 load imb.: force 20.7% Step Time Lambda 15445000 308900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06945e+03 1.23031e+04 3.04386e+01 5.53436e+01 -9.10951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52854e+04 -1.53490e+04 -1.26271e+05 3.14582e+04 -9.48129e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 8.38796e+01 1.86476e-04 DD step 15445499 load imb.: force 18.9% Step Time Lambda 15445500 308910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10452e+03 1.21580e+04 3.03236e+01 5.41278e+01 -9.11612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50832e+04 -1.52093e+04 -1.26107e+05 3.14941e+04 -9.46127e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 5.04639e+01 1.92273e-04 DD step 15445999 load imb.: force 21.2% Step Time Lambda 15446000 308920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26368e+03 1.22731e+04 2.44918e+01 6.03263e+01 -9.06051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51821e+04 -1.54860e+04 -1.25652e+05 3.13366e+04 -9.43150e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 -7.45569e+01 1.98357e-04 DD step 15446499 load imb.: force 21.3% Step Time Lambda 15446500 308930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06070e+03 1.23345e+04 2.82480e+01 5.99035e+01 -9.04833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51094e+04 -1.53460e+04 -1.25455e+05 3.13725e+04 -9.40827e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 -6.96328e+01 1.93668e-04 DD step 15446999 load imb.: force 20.5% Step Time Lambda 15447000 308940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97869e+03 1.22264e+04 2.32624e+01 5.65032e+01 -9.07498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47991e+04 -1.52890e+04 -1.25553e+05 3.09413e+04 -9.46118e+04 Temperature Pressure (bar) Constr. rmsd 2.95968e+02 -5.97530e+01 2.01946e-04 DD step 15447499 load imb.: force 20.1% Step Time Lambda 15447500 308950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98877e+03 1.23778e+04 4.65794e+01 7.55939e+01 -9.07450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52847e+04 -1.52493e+04 -1.25790e+05 3.13973e+04 -9.43929e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 1.07971e+02 1.91477e-04 DD step 15447999 load imb.: force 19.9% Step Time Lambda 15448000 308960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09830e+03 1.22566e+04 2.36537e+01 5.77634e+01 -9.10098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45396e+04 -1.52536e+04 -1.25367e+05 3.11805e+04 -9.41861e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 -1.04663e+02 1.85827e-04 DD step 15448499 load imb.: force 18.2% Step Time Lambda 15448500 308970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17236e+03 1.22897e+04 2.71009e+01 7.01906e+01 -9.10624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46402e+04 -1.52246e+04 -1.25368e+05 3.11859e+04 -9.41819e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 -3.88077e+01 2.03898e-04 DD step 15448999 load imb.: force 20.4% Step Time Lambda 15449000 308980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96606e+03 1.20934e+04 2.61596e+01 4.89767e+01 -9.08718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46499e+04 -1.51665e+04 -1.25554e+05 3.12901e+04 -9.42636e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 -8.08092e+00 1.91612e-04 DD step 15449499 load imb.: force 19.3% Step Time Lambda 15449500 308990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07052e+03 1.20762e+04 1.66398e+01 6.93488e+01 -9.14713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46141e+04 -1.52402e+04 -1.26093e+05 3.17239e+04 -9.43690e+04 Temperature Pressure (bar) Constr. rmsd 3.03454e+02 3.02410e+01 1.97239e-04 DD step 15449999 load imb.: force 21.0% Step Time Lambda 15450000 309000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14893e+03 1.24085e+04 2.25644e+01 7.85540e+01 -9.10367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52568e+04 -1.54660e+04 -1.26101e+05 3.13756e+04 -9.47253e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 -9.68202e+01 1.89639e-04 DD step 15450499 load imb.: force 17.7% Step Time Lambda 15450500 309010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08180e+03 1.22259e+04 1.61522e+01 8.43912e+01 -9.08899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51577e+04 -1.53114e+04 -1.25951e+05 3.12168e+04 -9.47340e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 -4.93093e+01 2.05139e-04 DD step 15450999 load imb.: force 17.1% Step Time Lambda 15451000 309020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05987e+03 1.22063e+04 2.08227e+01 5.79615e+01 -9.11740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50636e+04 -1.53427e+04 -1.26235e+05 3.18284e+04 -9.44068e+04 Temperature Pressure (bar) Constr. rmsd 3.04454e+02 6.47821e+01 1.98501e-04 DD step 15451499 load imb.: force 19.9% Step Time Lambda 15451500 309030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09992e+03 1.20574e+04 3.35681e+01 7.84454e+01 -9.10895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49320e+04 -1.52534e+04 -1.26006e+05 3.13328e+04 -9.46727e+04 Temperature Pressure (bar) Constr. rmsd 2.99714e+02 -2.82332e+01 1.96306e-04 DD step 15451999 load imb.: force 20.8% Step Time Lambda 15452000 309040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05377e+03 1.22525e+04 2.67259e+01 6.85473e+01 -9.16498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48060e+04 -1.53584e+04 -1.26413e+05 3.12334e+04 -9.51792e+04 Temperature Pressure (bar) Constr. rmsd 2.98763e+02 7.97198e+00 1.89262e-04 DD step 15452499 load imb.: force 20.4% Step Time Lambda 15452500 309050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93850e+03 1.22688e+04 3.64339e+01 8.11317e+01 -9.05465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51499e+04 -1.53490e+04 -1.25721e+05 3.11685e+04 -9.45520e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 6.07734e+01 2.01410e-04 DD step 15452999 load imb.: force 17.7% Step Time Lambda 15453000 309060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09969e+03 1.20886e+04 1.54722e+01 7.35055e+01 -9.08744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41982e+04 -1.52869e+04 -1.25082e+05 3.17298e+04 -9.33525e+04 Temperature Pressure (bar) Constr. rmsd 3.03511e+02 9.45800e+01 2.00596e-04 DD step 15453499 load imb.: force 20.6% Step Time Lambda 15453500 309070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86636e+03 1.22627e+04 3.00872e+01 5.81318e+01 -9.04624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55952e+04 -1.53685e+04 -1.26209e+05 3.16065e+04 -9.46024e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 7.18872e+01 2.01660e-04 DD step 15453999 load imb.: force 22.2% Step Time Lambda 15454000 309080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05406e+03 1.23087e+04 2.99216e+01 6.58892e+01 -9.07079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45328e+04 -1.53103e+04 -1.25092e+05 3.19458e+04 -9.31466e+04 Temperature Pressure (bar) Constr. rmsd 3.05577e+02 -8.44029e+01 1.85970e-04 DD step 15454499 load imb.: force 17.3% Step Time Lambda 15454500 309090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07658e+03 1.22113e+04 3.78293e+01 7.24006e+01 -9.17628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45186e+04 -1.52823e+04 -1.26166e+05 3.11484e+04 -9.50173e+04 Temperature Pressure (bar) Constr. rmsd 2.97949e+02 3.17288e+01 1.93530e-04 DD step 15454999 load imb.: force 20.9% Step Time Lambda 15455000 309100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92950e+03 1.21433e+04 1.85348e+01 6.61504e+01 -9.05030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44629e+04 -1.51118e+04 -1.24920e+05 3.15621e+04 -9.33581e+04 Temperature Pressure (bar) Constr. rmsd 3.01907e+02 -2.29311e+01 2.00405e-04 DD step 15455499 load imb.: force 21.5% Step Time Lambda 15455500 309110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24943e+03 1.23209e+04 3.19001e+01 6.38085e+01 -9.09279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55272e+04 -1.54881e+04 -1.26277e+05 3.12821e+04 -9.49951e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 1.08171e+01 1.86752e-04 DD step 15455999 load imb.: force 16.4% Step Time Lambda 15456000 309120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01811e+03 1.22381e+04 3.09151e+01 5.10513e+01 -9.07512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43189e+04 -1.52688e+04 -1.25001e+05 3.14867e+04 -9.35140e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 -5.26683e+00 2.00468e-04 DD step 15456499 load imb.: force 20.0% Step Time Lambda 15456500 309130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05388e+03 1.22397e+04 3.33250e+01 7.81061e+01 -9.11646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45745e+04 -1.51362e+04 -1.25470e+05 3.18689e+04 -9.36014e+04 Temperature Pressure (bar) Constr. rmsd 3.04841e+02 -1.38943e+01 1.98232e-04 DD step 15456999 load imb.: force 19.9% Step Time Lambda 15457000 309140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09838e+03 1.21568e+04 2.80932e+01 3.70525e+01 -9.11165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47251e+04 -1.53207e+04 -1.25842e+05 3.15242e+04 -9.43178e+04 Temperature Pressure (bar) Constr. rmsd 3.01544e+02 -1.36054e+01 1.93570e-04 DD step 15457499 load imb.: force 19.6% Step Time Lambda 15457500 309150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08325e+03 1.21089e+04 2.08638e+01 5.48903e+01 -9.14886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48540e+04 -1.52494e+04 -1.26324e+05 3.07311e+04 -9.55930e+04 Temperature Pressure (bar) Constr. rmsd 2.93958e+02 3.04020e+01 1.93360e-04 DD step 15457999 load imb.: force 19.1% Step Time Lambda 15458000 309160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05181e+03 1.22365e+04 2.22930e+01 4.64561e+01 -9.09189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53707e+04 -1.54079e+04 -1.26340e+05 3.17986e+04 -9.45419e+04 Temperature Pressure (bar) Constr. rmsd 3.04169e+02 -3.25665e+01 2.01290e-04 DD step 15458499 load imb.: force 16.5% Step Time Lambda 15458500 309170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96125e+03 1.21237e+04 5.03674e+01 4.36111e+01 -9.11691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43724e+04 -1.52689e+04 -1.25631e+05 3.14341e+04 -9.41973e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 -1.83749e+01 2.01388e-04 DD step 15458999 load imb.: force 19.0% Step Time Lambda 15459000 309180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95446e+03 1.22025e+04 2.28007e+01 7.40549e+01 -9.12062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46268e+04 -1.53465e+04 -1.25926e+05 3.14814e+04 -9.44443e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 2.70196e+01 1.92647e-04 DD step 15459499 load imb.: force 19.9% Step Time Lambda 15459500 309190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03141e+03 1.23380e+04 1.75763e+01 4.66032e+01 -9.05288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53748e+04 -1.54253e+04 -1.25895e+05 3.16082e+04 -9.42870e+04 Temperature Pressure (bar) Constr. rmsd 3.02348e+02 1.32430e+01 1.92297e-04 DD step 15459999 load imb.: force 18.4% Step Time Lambda 15460000 309200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02857e+03 1.23061e+04 2.69263e+01 4.85911e+01 -9.11626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48952e+04 -1.52949e+04 -1.25942e+05 3.14222e+04 -9.45202e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 3.69839e+01 1.94046e-04 DD step 15460499 load imb.: force 22.2% Step Time Lambda 15460500 309210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12166e+03 1.22876e+04 2.49728e+01 4.74520e+01 -9.05263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48571e+04 -1.52630e+04 -1.25165e+05 3.13811e+04 -9.37837e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 9.40714e+00 1.99119e-04 DD step 15460999 load imb.: force 18.9% Step Time Lambda 15461000 309220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98535e+03 1.21793e+04 3.00520e+01 4.98237e+01 -9.10992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48284e+04 -1.52571e+04 -1.25940e+05 3.19277e+04 -9.40125e+04 Temperature Pressure (bar) Constr. rmsd 3.05404e+02 3.64983e+01 2.00688e-04 DD step 15461499 load imb.: force 23.7% Step Time Lambda 15461500 309230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20947e+03 1.21497e+04 1.99796e+01 6.34864e+01 -9.08108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46349e+04 -1.52995e+04 -1.25302e+05 3.12792e+04 -9.40233e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 1.26935e+01 1.92110e-04 DD step 15461999 load imb.: force 23.9% Step Time Lambda 15462000 309240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90827e+03 1.22195e+04 4.54324e+01 5.92915e+01 -9.07732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44831e+04 -1.52363e+04 -1.25260e+05 3.16018e+04 -9.36583e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 -3.33964e+01 1.98644e-04 DD step 15462499 load imb.: force 22.1% Step Time Lambda 15462500 309250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00778e+03 1.22128e+04 3.54090e+01 5.62149e+01 -9.08370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47862e+04 -1.52404e+04 -1.25551e+05 3.14496e+04 -9.41019e+04 Temperature Pressure (bar) Constr. rmsd 3.00830e+02 -1.77877e+01 2.03845e-04 DD step 15462999 load imb.: force 22.6% Step Time Lambda 15463000 309260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22789e+03 1.23232e+04 4.55593e+01 5.74429e+01 -9.15356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48013e+04 -1.53459e+04 -1.26029e+05 3.11721e+04 -9.48567e+04 Temperature Pressure (bar) Constr. rmsd 2.98176e+02 -5.26596e+01 1.96271e-04 DD step 15463499 load imb.: force 17.9% Step Time Lambda 15463500 309270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15368e+03 1.21432e+04 4.74615e+01 7.44256e+01 -9.12030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45338e+04 -1.52753e+04 -1.25593e+05 3.13787e+04 -9.42147e+04 Temperature Pressure (bar) Constr. rmsd 3.00152e+02 -9.87887e+01 1.89837e-04 DD step 15463999 load imb.: force 19.7% Step Time Lambda 15464000 309280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87736e+03 1.24264e+04 2.21103e+01 3.83681e+01 -9.13808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51845e+04 -1.52232e+04 -1.26424e+05 3.13401e+04 -9.50841e+04 Temperature Pressure (bar) Constr. rmsd 2.99784e+02 -2.16856e+01 2.02747e-04 DD step 15464499 load imb.: force 19.1% Step Time Lambda 15464500 309290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06821e+03 1.24444e+04 3.07229e+01 6.31115e+01 -9.14506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45537e+04 -1.52943e+04 -1.25692e+05 3.15597e+04 -9.41324e+04 Temperature Pressure (bar) Constr. rmsd 3.01884e+02 -8.08916e+01 1.89921e-04 DD step 15464999 load imb.: force 21.1% Step Time Lambda 15465000 309300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09685e+03 1.22979e+04 3.36095e+01 5.98178e+01 -9.11037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51517e+04 -1.53069e+04 -1.26074e+05 3.11369e+04 -9.49373e+04 Temperature Pressure (bar) Constr. rmsd 2.97839e+02 -1.46922e+01 1.98418e-04 DD step 15465499 load imb.: force 19.0% Step Time Lambda 15465500 309310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97856e+03 1.20614e+04 2.76050e+01 9.32030e+01 -9.06465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47072e+04 -1.51651e+04 -1.25358e+05 3.16857e+04 -9.36724e+04 Temperature Pressure (bar) Constr. rmsd 3.03089e+02 5.30432e+01 2.01546e-04 DD step 15465999 load imb.: force 20.8% Step Time Lambda 15466000 309320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95766e+03 1.24050e+04 1.94364e+01 7.46075e+01 -9.02788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56919e+04 -1.53419e+04 -1.25856e+05 3.09426e+04 -9.49132e+04 Temperature Pressure (bar) Constr. rmsd 2.95981e+02 5.62256e+01 1.92345e-04 DD step 15466499 load imb.: force 17.0% Step Time Lambda 15466500 309330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09278e+03 1.23021e+04 3.85221e+01 8.05010e+01 -9.13696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41414e+04 -1.52383e+04 -1.25235e+05 3.11605e+04 -9.40750e+04 Temperature Pressure (bar) Constr. rmsd 2.98065e+02 5.44578e+01 2.03468e-04 DD step 15466999 load imb.: force 22.0% Step Time Lambda 15467000 309340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14318e+03 1.23230e+04 1.84750e+01 5.33370e+01 -9.09550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47566e+04 -1.53577e+04 -1.25531e+05 3.09929e+04 -9.45385e+04 Temperature Pressure (bar) Constr. rmsd 2.96462e+02 8.89668e+00 2.03849e-04 DD step 15467499 load imb.: force 18.7% Step Time Lambda 15467500 309350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28625e+03 1.23912e+04 2.17449e+01 7.84822e+01 -9.04969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51891e+04 -1.54328e+04 -1.25341e+05 3.14394e+04 -9.39018e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 2.50007e+01 2.03767e-04 DD step 15467999 load imb.: force 24.7% Step Time Lambda 15468000 309360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31939e+03 1.22782e+04 4.56581e+01 8.11322e+01 -9.12042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49625e+04 -1.53732e+04 -1.25816e+05 3.13032e+04 -9.45123e+04 Temperature Pressure (bar) Constr. rmsd 2.99431e+02 1.06549e+02 1.99335e-04 DD step 15468499 load imb.: force 22.0% Step Time Lambda 15468500 309370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83299e+03 1.22470e+04 3.77124e+01 7.27733e+01 -9.10654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44138e+04 -1.51847e+04 -1.25473e+05 3.13170e+04 -9.41565e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 -3.20384e+01 1.91179e-04 DD step 15468999 load imb.: force 20.8% Step Time Lambda 15469000 309380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13155e+03 1.24087e+04 3.10382e+01 5.18322e+01 -9.10388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54193e+04 -1.54078e+04 -1.26243e+05 3.18291e+04 -9.44137e+04 Temperature Pressure (bar) Constr. rmsd 3.04461e+02 1.25944e+02 2.26012e-04 DD step 15469499 load imb.: force 20.9% Step Time Lambda 15469500 309390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12974e+03 1.22004e+04 2.43288e+01 6.02535e+01 -9.11921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45138e+04 -1.53075e+04 -1.25599e+05 3.09561e+04 -9.46425e+04 Temperature Pressure (bar) Constr. rmsd 2.96110e+02 5.17583e+00 1.89543e-04 DD step 15469999 load imb.: force 23.6% Step Time Lambda 15470000 309400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16284e+03 1.23558e+04 3.10338e+01 6.16890e+01 -9.09688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55086e+04 -1.55181e+04 -1.26384e+05 3.10689e+04 -9.53151e+04 Temperature Pressure (bar) Constr. rmsd 2.97189e+02 -1.42297e+01 2.01529e-04 DD step 15470499 load imb.: force 18.9% Step Time Lambda 15470500 309410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13058e+03 1.21266e+04 2.70146e+01 5.18745e+01 -9.07864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44226e+04 -1.52000e+04 -1.25073e+05 3.18638e+04 -9.32091e+04 Temperature Pressure (bar) Constr. rmsd 3.04793e+02 5.67557e+01 1.93932e-04 DD step 15470999 load imb.: force 21.4% Step Time Lambda 15471000 309420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06780e+03 1.24545e+04 2.36406e+01 7.57675e+01 -9.11171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51755e+04 -1.53815e+04 -1.26052e+05 3.16376e+04 -9.44148e+04 Temperature Pressure (bar) Constr. rmsd 3.02629e+02 2.76822e+01 2.06806e-04 DD step 15471499 load imb.: force 18.1% Step Time Lambda 15471500 309430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97295e+03 1.23804e+04 3.33101e+01 4.40367e+01 -9.11068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50264e+04 -1.53163e+04 -1.26019e+05 3.20929e+04 -9.39259e+04 Temperature Pressure (bar) Constr. rmsd 3.06984e+02 1.43274e+01 2.02518e-04 DD step 15471999 load imb.: force 20.1% Step Time Lambda 15472000 309440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97861e+03 1.23137e+04 2.58120e+01 5.95201e+01 -9.10499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50393e+04 -1.51654e+04 -1.25877e+05 3.15290e+04 -9.43480e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 -1.33574e+00 2.02640e-04 DD step 15472499 load imb.: force 17.3% Step Time Lambda 15472500 309450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99958e+03 1.22883e+04 2.65203e+01 7.70775e+01 -9.14203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50457e+04 -1.52308e+04 -1.26305e+05 3.13403e+04 -9.49651e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 -1.46110e+01 2.03354e-04 DD step 15472999 load imb.: force 19.0% Step Time Lambda 15473000 309460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09275e+03 1.22260e+04 1.75828e+01 7.89474e+01 -9.09653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46370e+04 -1.52843e+04 -1.25471e+05 3.10258e+04 -9.44456e+04 Temperature Pressure (bar) Constr. rmsd 2.96776e+02 -4.38491e+01 1.97296e-04 DD step 15473499 load imb.: force 22.3% Step Time Lambda 15473500 309470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06389e+03 1.23096e+04 3.45309e+01 7.44803e+01 -9.07172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48462e+04 -1.53111e+04 -1.25392e+05 3.16051e+04 -9.37868e+04 Temperature Pressure (bar) Constr. rmsd 3.02318e+02 2.61290e+01 1.92723e-04 DD step 15473999 load imb.: force 18.1% Step Time Lambda 15474000 309480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99926e+03 1.21608e+04 2.16348e+01 4.87962e+01 -9.08564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47400e+04 -1.51939e+04 -1.25560e+05 3.12053e+04 -9.43545e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 2.01567e+01 1.95457e-04 DD step 15474499 load imb.: force 19.5% Step Time Lambda 15474500 309490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04654e+03 1.20902e+04 1.60588e+01 5.69380e+01 -9.07889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47131e+04 -1.53226e+04 -1.25615e+05 3.12005e+04 -9.44143e+04 Temperature Pressure (bar) Constr. rmsd 2.98448e+02 -1.07683e+02 1.96545e-04 DD step 15474999 load imb.: force 17.8% Step Time Lambda 15475000 309500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13426e+03 1.21125e+04 2.90283e+01 5.15157e+01 -9.13759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49104e+04 -1.52036e+04 -1.26163e+05 3.08402e+04 -9.53224e+04 Temperature Pressure (bar) Constr. rmsd 2.95001e+02 8.32622e+01 1.89219e-04 DD step 15475499 load imb.: force 19.6% Step Time Lambda 15475500 309510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14813e+03 1.22080e+04 2.25912e+01 6.76367e+01 -9.15757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52608e+04 -1.53326e+04 -1.26723e+05 3.11566e+04 -9.55662e+04 Temperature Pressure (bar) Constr. rmsd 2.98028e+02 6.56151e+01 1.96828e-04 DD step 15475999 load imb.: force 20.3% Step Time Lambda 15476000 309520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08242e+03 1.22956e+04 3.07139e+01 5.38185e+01 -9.13509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46558e+04 -1.53300e+04 -1.25874e+05 3.13427e+04 -9.45316e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 -1.60205e+01 1.97806e-04 DD step 15476499 load imb.: force 21.6% Step Time Lambda 15476500 309530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10018e+03 1.23804e+04 3.59385e+01 6.13514e+01 -9.16997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54130e+04 -1.53168e+04 -1.26851e+05 3.13499e+04 -9.55016e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 4.41699e+01 1.90291e-04 DD step 15476999 load imb.: force 18.9% Step Time Lambda 15477000 309540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18315e+03 1.23969e+04 3.51399e+01 6.29602e+01 -9.13328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46697e+04 -1.52086e+04 -1.25533e+05 3.11337e+04 -9.43993e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 -1.10054e+02 1.82594e-04 DD step 15477499 load imb.: force 21.7% Step Time Lambda 15477500 309550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00567e+03 1.26321e+04 2.79398e+01 7.23349e+01 -9.11279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53507e+04 -1.53778e+04 -1.26118e+05 3.15967e+04 -9.45216e+04 Temperature Pressure (bar) Constr. rmsd 3.02238e+02 5.09510e+01 1.94494e-04 DD step 15477999 load imb.: force 19.9% Step Time Lambda 15478000 309560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04354e+03 1.25233e+04 2.18404e+01 5.39112e+01 -9.09326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54568e+04 -1.52621e+04 -1.26009e+05 3.18772e+04 -9.41317e+04 Temperature Pressure (bar) Constr. rmsd 3.04921e+02 3.92053e+01 2.06951e-04 DD step 15478499 load imb.: force 24.8% Step Time Lambda 15478500 309570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21518e+03 1.22797e+04 1.90202e+01 5.27139e+01 -9.13713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44524e+04 -1.52481e+04 -1.25505e+05 3.17398e+04 -9.37654e+04 Temperature Pressure (bar) Constr. rmsd 3.03607e+02 4.23498e+01 1.87357e-04 DD step 15478999 load imb.: force 18.5% Step Time Lambda 15479000 309580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75434e+03 1.22409e+04 2.46383e+01 6.80420e+01 -9.10073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49201e+04 -1.52049e+04 -1.26044e+05 3.17716e+04 -9.42728e+04 Temperature Pressure (bar) Constr. rmsd 3.03911e+02 -4.57668e+01 1.97478e-04 DD step 15479499 load imb.: force 18.3% Step Time Lambda 15479500 309590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10835e+03 1.20083e+04 2.21891e+01 6.99250e+01 -9.15636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42820e+04 -1.51477e+04 -1.25785e+05 3.15209e+04 -9.42637e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 -1.04825e+02 2.03818e-04 DD step 15479999 load imb.: force 20.9% Step Time Lambda 15480000 309600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03081e+03 1.23304e+04 2.20721e+01 5.15891e+01 -9.07437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48080e+04 -1.52016e+04 -1.25318e+05 3.12729e+04 -9.40454e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 1.55802e+01 1.86072e-04 DD step 15480499 load imb.: force 19.7% Step Time Lambda 15480500 309610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01051e+03 1.24508e+04 2.90690e+01 6.80175e+01 -9.14712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53021e+04 -1.53012e+04 -1.26516e+05 3.12765e+04 -9.52396e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 -5.62234e+00 2.00171e-04 DD step 15480999 load imb.: force 19.6% Step Time Lambda 15481000 309620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03375e+03 1.23549e+04 3.35397e+01 7.85034e+01 -9.12060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49665e+04 -1.52613e+04 -1.25933e+05 3.11065e+04 -9.48266e+04 Temperature Pressure (bar) Constr. rmsd 2.97549e+02 -3.42202e+01 1.96490e-04 DD step 15481499 load imb.: force 21.7% Step Time Lambda 15481500 309630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06799e+03 1.23285e+04 3.04163e+01 5.15014e+01 -9.12167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49493e+04 -1.53155e+04 -1.26003e+05 3.12966e+04 -9.47065e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 7.67011e+01 1.96380e-04 DD step 15481999 load imb.: force 18.4% Step Time Lambda 15482000 309640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96609e+03 1.24374e+04 2.40670e+01 4.95014e+01 -9.09127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50440e+04 -1.52932e+04 -1.25773e+05 3.12872e+04 -9.44857e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 -8.51992e+00 1.95345e-04 DD step 15482499 load imb.: force 18.9% Step Time Lambda 15482500 309650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09608e+03 1.23653e+04 1.69511e+01 5.97292e+01 -9.03805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50654e+04 -1.54606e+04 -1.25368e+05 3.17912e+04 -9.35772e+04 Temperature Pressure (bar) Constr. rmsd 3.04098e+02 -6.03313e+01 1.92689e-04 DD step 15482999 load imb.: force 20.1% Step Time Lambda 15483000 309660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00288e+03 1.21657e+04 3.65104e+01 6.06458e+01 -9.09140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47095e+04 -1.51281e+04 -1.25486e+05 3.11421e+04 -9.43436e+04 Temperature Pressure (bar) Constr. rmsd 2.97890e+02 7.82938e+01 1.90340e-04 DD step 15483499 load imb.: force 21.0% Step Time Lambda 15483500 309670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98378e+03 1.24096e+04 2.36445e+01 5.58362e+01 -9.15109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46733e+04 -1.51824e+04 -1.25894e+05 3.10536e+04 -9.48401e+04 Temperature Pressure (bar) Constr. rmsd 2.97043e+02 -1.39077e+02 1.93112e-04 DD step 15483999 load imb.: force 17.6% Step Time Lambda 15484000 309680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99891e+03 1.23788e+04 2.72724e+01 7.98911e+01 -9.05145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49351e+04 -1.52928e+04 -1.25258e+05 3.14659e+04 -9.37916e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 -7.40686e+01 2.03512e-04 DD step 15484499 load imb.: force 20.1% Step Time Lambda 15484500 309690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94764e+03 1.23595e+04 3.72783e+01 7.42493e+01 -9.10364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54201e+04 -1.53739e+04 -1.26412e+05 3.14075e+04 -9.50041e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 5.65445e+01 1.88909e-04 DD step 15484999 load imb.: force 19.5% Step Time Lambda 15485000 309700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06656e+03 1.21671e+04 3.99502e+01 6.22598e+01 -9.11264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46695e+04 -1.52666e+04 -1.25727e+05 3.15032e+04 -9.42235e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 -1.48640e+02 1.89442e-04 DD step 15485499 load imb.: force 21.9% Step Time Lambda 15485500 309710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25242e+03 1.23575e+04 2.30441e+01 5.00568e+01 -9.13049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48873e+04 -1.52559e+04 -1.25765e+05 3.13518e+04 -9.44133e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 2.79815e+01 2.08005e-04 DD step 15485999 load imb.: force 18.0% Step Time Lambda 15486000 309720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92632e+03 1.22472e+04 2.83544e+01 7.84522e+01 -9.07466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45268e+04 -1.52598e+04 -1.25253e+05 3.14882e+04 -9.37647e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 7.54228e+00 2.02958e-04 DD step 15486499 load imb.: force 23.2% Step Time Lambda 15486500 309730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93613e+03 1.22845e+04 3.91612e+01 6.61339e+01 -9.04946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48489e+04 -1.53068e+04 -1.25324e+05 3.10851e+04 -9.42393e+04 Temperature Pressure (bar) Constr. rmsd 2.97344e+02 -5.13373e+01 1.99120e-04 DD step 15486999 load imb.: force 17.9% Step Time Lambda 15487000 309740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18753e+03 1.22043e+04 4.17738e+01 5.54622e+01 -9.12598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51605e+04 -1.52413e+04 -1.26173e+05 3.16365e+04 -9.45361e+04 Temperature Pressure (bar) Constr. rmsd 3.02618e+02 -4.00881e+01 1.88058e-04 DD step 15487499 load imb.: force 18.7% Step Time Lambda 15487500 309750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96084e+03 1.25849e+04 4.01611e+01 4.56204e+01 -9.10969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55384e+04 -1.53162e+04 -1.26320e+05 3.08576e+04 -9.54623e+04 Temperature Pressure (bar) Constr. rmsd 2.95168e+02 -4.14273e+01 1.82693e-04 DD step 15487999 load imb.: force 21.6% Step Time Lambda 15488000 309760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14531e+03 1.21653e+04 2.37016e+01 4.70297e+01 -9.11349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47318e+04 -1.52700e+04 -1.25755e+05 3.17565e+04 -9.39988e+04 Temperature Pressure (bar) Constr. rmsd 3.03767e+02 -1.25999e+02 2.05662e-04 DD step 15488499 load imb.: force 22.0% Step Time Lambda 15488500 309770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92558e+03 1.22466e+04 2.13110e+01 6.23578e+01 -9.10411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47228e+04 -1.52761e+04 -1.25784e+05 3.12410e+04 -9.45432e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 3.49775e+01 1.97110e-04 DD step 15488999 load imb.: force 21.5% Step Time Lambda 15489000 309780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93594e+03 1.22391e+04 2.94269e+01 6.64392e+01 -9.07655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46726e+04 -1.52966e+04 -1.25464e+05 3.12217e+04 -9.42420e+04 Temperature Pressure (bar) Constr. rmsd 2.98651e+02 2.37095e+01 1.88712e-04 DD step 15489499 load imb.: force 20.3% Step Time Lambda 15489500 309790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30402e+03 1.24195e+04 3.61590e+01 5.52121e+01 -9.13302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48459e+04 -1.52824e+04 -1.25644e+05 3.09694e+04 -9.46741e+04 Temperature Pressure (bar) Constr. rmsd 2.96238e+02 -1.37624e+02 1.84853e-04 DD step 15489999 load imb.: force 17.7% Step Time Lambda 15490000 309800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10847e+03 1.20207e+04 2.39164e+01 9.72010e+01 -9.15126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41393e+04 -1.51206e+04 -1.25522e+05 3.11712e+04 -9.43510e+04 Temperature Pressure (bar) Constr. rmsd 2.98167e+02 5.79529e+01 1.87819e-04 DD step 15490499 load imb.: force 20.1% Step Time Lambda 15490500 309810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04108e+03 1.23558e+04 4.51948e+01 9.56950e+01 -9.14476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46896e+04 -1.52064e+04 -1.25806e+05 3.14385e+04 -9.43674e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 9.36405e+01 1.97795e-04 DD step 15490999 load imb.: force 19.6% Step Time Lambda 15491000 309820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10218e+03 1.23266e+04 3.01230e+01 8.28490e+01 -9.10898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49991e+04 -1.52824e+04 -1.25830e+05 3.07557e+04 -9.50738e+04 Temperature Pressure (bar) Constr. rmsd 2.94194e+02 6.59852e+01 1.92599e-04 DD step 15491499 load imb.: force 18.3% Step Time Lambda 15491500 309830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04158e+03 1.23786e+04 3.94873e+01 4.92954e+01 -9.11930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49635e+04 -1.52692e+04 -1.25917e+05 3.16806e+04 -9.42362e+04 Temperature Pressure (bar) Constr. rmsd 3.03040e+02 -2.96726e+01 2.05918e-04 DD step 15491999 load imb.: force 17.8% Step Time Lambda 15492000 309840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96935e+03 1.23370e+04 3.51226e+01 4.56661e+01 -9.06936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50424e+04 -1.53042e+04 -1.25653e+05 3.15177e+04 -9.41354e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 -2.81532e+01 2.05248e-04 DD step 15492499 load imb.: force 18.7% Step Time Lambda 15492500 309850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07604e+03 1.23466e+04 4.92673e+01 6.31877e+01 -9.09788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51845e+04 -1.51939e+04 -1.25822e+05 3.15790e+04 -9.42431e+04 Temperature Pressure (bar) Constr. rmsd 3.02068e+02 -7.05129e+01 2.07022e-04 DD step 15492999 load imb.: force 18.6% Step Time Lambda 15493000 309860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05776e+03 1.21679e+04 4.71259e+01 5.10815e+01 -9.14324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50485e+04 -1.52496e+04 -1.26407e+05 3.12897e+04 -9.51170e+04 Temperature Pressure (bar) Constr. rmsd 2.99301e+02 5.57182e+01 2.03711e-04 DD step 15493499 load imb.: force 22.8% Step Time Lambda 15493500 309870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12548e+03 1.20305e+04 3.05885e+01 9.66102e+01 -9.06928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51614e+04 -1.51209e+04 -1.25692e+05 3.11712e+04 -9.45207e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 8.76682e+01 1.85137e-04 DD step 15493999 load imb.: force 20.0% Step Time Lambda 15494000 309880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06966e+03 1.23884e+04 4.51851e+01 6.16800e+01 -9.08711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55983e+04 -1.54459e+04 -1.26350e+05 3.13015e+04 -9.50489e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 9.91759e+00 2.02104e-04 DD step 15494499 load imb.: force 17.7% Step Time Lambda 15494500 309890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14632e+03 1.22776e+04 2.68757e+01 4.43857e+01 -9.14507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42095e+04 -1.52793e+04 -1.25444e+05 3.11631e+04 -9.42813e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 6.29750e+01 1.95176e-04 DD step 15494999 load imb.: force 16.5% Step Time Lambda 15495000 309900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00880e+03 1.21962e+04 3.28358e+01 6.24336e+01 -9.08735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45734e+04 -1.51654e+04 -1.25312e+05 3.14640e+04 -9.38481e+04 Temperature Pressure (bar) Constr. rmsd 3.00968e+02 -7.20060e+01 1.94462e-04 DD step 15495499 load imb.: force 19.1% Step Time Lambda 15495500 309910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10857e+03 1.22878e+04 2.52543e+01 8.07767e+01 -9.15120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46351e+04 -1.52393e+04 -1.25884e+05 3.14367e+04 -9.44474e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 6.67987e+00 2.03570e-04 DD step 15495999 load imb.: force 18.5% Step Time Lambda 15496000 309920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02086e+03 1.25136e+04 3.45868e+01 6.55119e+01 -9.07854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56263e+04 -1.54101e+04 -1.26187e+05 3.15232e+04 -9.46640e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 1.02020e+02 1.95264e-04 DD step 15496499 load imb.: force 18.0% Step Time Lambda 15496500 309930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27432e+03 1.21831e+04 3.56049e+01 6.46390e+01 -9.09522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52298e+04 -1.54305e+04 -1.26055e+05 3.18868e+04 -9.41680e+04 Temperature Pressure (bar) Constr. rmsd 3.05013e+02 6.26141e+01 2.06987e-04 DD step 15496999 load imb.: force 19.7% Step Time Lambda 15497000 309940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25524e+03 1.24049e+04 5.31070e+01 4.73512e+01 -9.11293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52857e+04 -1.52632e+04 -1.25918e+05 3.18650e+04 -9.40527e+04 Temperature Pressure (bar) Constr. rmsd 3.04804e+02 1.08090e+02 1.88531e-04 DD step 15497499 load imb.: force 16.3% Step Time Lambda 15497500 309950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95517e+03 1.21515e+04 3.58359e+01 6.05875e+01 -9.10975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43782e+04 -1.52049e+04 -1.25477e+05 3.17733e+04 -9.37042e+04 Temperature Pressure (bar) Constr. rmsd 3.03927e+02 4.24582e+00 1.99994e-04 DD step 15497999 load imb.: force 17.6% Step Time Lambda 15498000 309960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18830e+03 1.22536e+04 2.79822e+01 6.69835e+01 -9.10822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48111e+04 -1.52552e+04 -1.25612e+05 3.11352e+04 -9.44765e+04 Temperature Pressure (bar) Constr. rmsd 2.97823e+02 4.07474e+01 1.97520e-04 DD step 15498499 load imb.: force 20.8% Step Time Lambda 15498500 309970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19144e+03 1.25046e+04 3.63547e+01 5.50627e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50119e+04 -1.53504e+04 -1.25632e+05 3.13422e+04 -9.42902e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 -4.55747e+01 1.97934e-04 DD step 15498999 load imb.: force 18.9% Step Time Lambda 15499000 309980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23442e+03 1.22492e+04 3.76836e+01 6.53614e+01 -9.10009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46496e+04 -1.52981e+04 -1.25362e+05 3.14738e+04 -9.38883e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 -7.98015e+00 2.06067e-04 DD step 15499499 load imb.: force 19.0% Step Time Lambda 15499500 309990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01026e+03 1.22412e+04 5.08768e+01 8.73229e+01 -9.05209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52629e+04 -1.51536e+04 -1.25548e+05 3.12941e+04 -9.42536e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 1.13055e+01 1.93419e-04 DD step 15499999 load imb.: force 21.9% Step Time Lambda 15500000 310000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10062e+03 1.24906e+04 3.45705e+01 8.80091e+01 -9.07810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52439e+04 -1.54189e+04 -1.25730e+05 3.21155e+04 -9.36145e+04 Temperature Pressure (bar) Constr. rmsd 3.07200e+02 -1.82867e+01 2.07284e-04 DD step 15500499 load imb.: force 22.7% Step Time Lambda 15500500 310010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07784e+03 1.21545e+04 2.08833e+01 8.83578e+01 -9.09526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44994e+04 -1.51394e+04 -1.25250e+05 3.09976e+04 -9.42521e+04 Temperature Pressure (bar) Constr. rmsd 2.96507e+02 2.93589e+01 1.96005e-04 DD step 15500999 load imb.: force 19.4% Step Time Lambda 15501000 310020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03323e+03 1.22573e+04 4.14212e+01 6.33024e+01 -9.06293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50737e+04 -1.52863e+04 -1.25594e+05 3.13755e+04 -9.42186e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 -3.58697e+01 1.91433e-04 DD step 15501499 load imb.: force 18.8% Step Time Lambda 15501500 310030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13947e+03 1.22056e+04 2.12695e+01 4.37035e+01 -9.12158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43343e+04 -1.52827e+04 -1.25423e+05 3.18235e+04 -9.35993e+04 Temperature Pressure (bar) Constr. rmsd 3.04407e+02 -5.84760e+01 1.97276e-04 DD step 15501999 load imb.: force 21.2% Step Time Lambda 15502000 310040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05612e+03 1.22476e+04 3.43108e+01 6.32272e+01 -9.09990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45051e+04 -1.51302e+04 -1.25233e+05 3.09596e+04 -9.42735e+04 Temperature Pressure (bar) Constr. rmsd 2.96143e+02 -3.00315e+01 1.94526e-04 DD step 15502499 load imb.: force 19.0% Step Time Lambda 15502500 310050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27453e+03 1.22174e+04 5.02445e+01 7.60612e+01 -9.08865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42503e+04 -1.53003e+04 -1.24819e+05 3.10044e+04 -9.38144e+04 Temperature Pressure (bar) Constr. rmsd 2.96573e+02 1.18538e+01 1.85556e-04 DD step 15502999 load imb.: force 16.0% Step Time Lambda 15503000 310060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17141e+03 1.20626e+04 2.51776e+01 9.30474e+01 -9.14259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39575e+04 -1.51617e+04 -1.25193e+05 3.19369e+04 -9.32561e+04 Temperature Pressure (bar) Constr. rmsd 3.05492e+02 -7.72847e+01 2.08105e-04 DD step 15503499 load imb.: force 17.5% Step Time Lambda 15503500 310070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02869e+03 1.22063e+04 4.95752e+01 6.32589e+01 -9.10944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41119e+04 -1.50821e+04 -1.24941e+05 3.18394e+04 -9.31011e+04 Temperature Pressure (bar) Constr. rmsd 3.04560e+02 -3.43779e+01 1.96185e-04 DD step 15503999 load imb.: force 19.0% Step Time Lambda 15504000 310080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15924e+03 1.23241e+04 4.02203e+01 5.38369e+01 -9.10593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50831e+04 -1.52386e+04 -1.25804e+05 3.09427e+04 -9.48608e+04 Temperature Pressure (bar) Constr. rmsd 2.95982e+02 2.53558e+01 2.09573e-04 DD step 15504499 load imb.: force 24.5% Step Time Lambda 15504500 310090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98636e+03 1.23940e+04 4.20752e+01 7.31691e+01 -9.09230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46401e+04 -1.51776e+04 -1.25245e+05 3.15240e+04 -9.37212e+04 Temperature Pressure (bar) Constr. rmsd 3.01542e+02 -3.84703e+01 1.88987e-04 DD step 15504999 load imb.: force 18.3% Step Time Lambda 15505000 310100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02829e+03 1.25333e+04 3.18758e+01 6.21264e+01 -9.11663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51190e+04 -1.53097e+04 -1.25939e+05 3.13535e+04 -9.45858e+04 Temperature Pressure (bar) Constr. rmsd 2.99911e+02 2.99441e+01 1.97328e-04 DD step 15505499 load imb.: force 20.3% Step Time Lambda 15505500 310110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22915e+03 1.23844e+04 2.86932e+01 4.67690e+01 -9.13546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49520e+04 -1.54312e+04 -1.26049e+05 3.14703e+04 -9.45785e+04 Temperature Pressure (bar) Constr. rmsd 3.01029e+02 5.37016e+00 2.00031e-04 DD step 15505999 load imb.: force 19.0% Step Time Lambda 15506000 310120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01275e+03 1.24707e+04 4.24450e+01 7.37467e+01 -9.10533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51926e+04 -1.53242e+04 -1.25971e+05 3.14225e+04 -9.45480e+04 Temperature Pressure (bar) Constr. rmsd 3.00572e+02 2.99295e+01 2.05521e-04 DD step 15506499 load imb.: force 20.3% Step Time Lambda 15506500 310130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04677e+03 1.24489e+04 3.33132e+01 6.23706e+01 -9.11912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51676e+04 -1.53970e+04 -1.26164e+05 3.18536e+04 -9.43108e+04 Temperature Pressure (bar) Constr. rmsd 3.04695e+02 -7.89505e+01 1.97462e-04 DD step 15506999 load imb.: force 18.3% Step Time Lambda 15507000 310140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91388e+03 1.23020e+04 3.38884e+01 5.07895e+01 -9.08714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45402e+04 -1.51344e+04 -1.25245e+05 3.15499e+04 -9.36956e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 6.87957e+01 2.04374e-04 DD step 15507499 load imb.: force 20.1% Step Time Lambda 15507500 310150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97124e+03 1.20850e+04 2.75112e+01 6.08040e+01 -9.12469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44664e+04 -1.52297e+04 -1.25798e+05 3.14337e+04 -9.43648e+04 Temperature Pressure (bar) Constr. rmsd 3.00678e+02 1.14320e+01 2.16134e-04 DD step 15507999 load imb.: force 21.4% Step Time Lambda 15508000 310160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96102e+03 1.22273e+04 2.48221e+01 6.00706e+01 -9.10415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49398e+04 -1.52061e+04 -1.25914e+05 3.18010e+04 -9.41131e+04 Temperature Pressure (bar) Constr. rmsd 3.04192e+02 -3.48155e+01 1.88342e-04 DD step 15508499 load imb.: force 18.6% Step Time Lambda 15508500 310170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07045e+03 1.21333e+04 2.50765e+01 4.96553e+01 -9.05360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48757e+04 -1.51861e+04 -1.25319e+05 3.11456e+04 -9.41737e+04 Temperature Pressure (bar) Constr. rmsd 2.97923e+02 2.40569e+01 1.87459e-04 DD step 15508999 load imb.: force 18.6% Step Time Lambda 15509000 310180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24955e+03 1.21813e+04 3.30920e+01 5.39088e+01 -9.16191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42816e+04 -1.51490e+04 -1.25532e+05 3.16625e+04 -9.38694e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 6.03503e+00 2.05498e-04 DD step 15509499 load imb.: force 19.1% Step Time Lambda 15509500 310190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03637e+03 1.22359e+04 2.75391e+01 7.13201e+01 -9.14577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48217e+04 -1.51882e+04 -1.26096e+05 3.10624e+04 -9.50339e+04 Temperature Pressure (bar) Constr. rmsd 2.97127e+02 5.53202e+01 1.93919e-04 DD step 15509999 load imb.: force 20.8% Step Time Lambda 15510000 310200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22054e+03 1.22535e+04 2.11622e+01 4.71720e+01 -9.11645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52333e+04 -1.53246e+04 -1.26180e+05 3.15389e+04 -9.46412e+04 Temperature Pressure (bar) Constr. rmsd 3.01684e+02 1.02128e+02 2.01085e-04 DD step 15510499 load imb.: force 17.7% Step Time Lambda 15510500 310210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98412e+03 1.24015e+04 4.06293e+01 5.53761e+01 -9.15307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49965e+04 -1.52723e+04 -1.26318e+05 3.11061e+04 -9.52118e+04 Temperature Pressure (bar) Constr. rmsd 2.97545e+02 -1.65636e+01 1.87551e-04 DD step 15510999 load imb.: force 18.2% Step Time Lambda 15511000 310220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08739e+03 1.21783e+04 3.41136e+01 4.66435e+01 -9.11895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44986e+04 -1.52480e+04 -1.25590e+05 3.14267e+04 -9.41629e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 -4.62600e+01 1.95377e-04 DD step 15511499 load imb.: force 21.0% Step Time Lambda 15511500 310230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14210e+03 1.23106e+04 2.66033e+01 4.85537e+01 -9.13742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50348e+04 -1.53277e+04 -1.26209e+05 3.16325e+04 -9.45763e+04 Temperature Pressure (bar) Constr. rmsd 3.02581e+02 -6.69613e+01 1.91789e-04 DD step 15511999 load imb.: force 20.2% Step Time Lambda 15512000 310240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80198e+03 1.24227e+04 3.11381e+01 7.38332e+01 -9.10396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52210e+04 -1.53414e+04 -1.26272e+05 3.17186e+04 -9.45539e+04 Temperature Pressure (bar) Constr. rmsd 3.03404e+02 -2.11772e+01 1.99862e-04 DD step 15512499 load imb.: force 21.2% Step Time Lambda 15512500 310250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03297e+03 1.22774e+04 2.18183e+01 5.66102e+01 -9.11305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47811e+04 -1.52755e+04 -1.25798e+05 3.14991e+04 -9.42992e+04 Temperature Pressure (bar) Constr. rmsd 3.01304e+02 1.25791e+02 1.98739e-04 DD step 15512999 load imb.: force 18.6% Step Time Lambda 15513000 310260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11240e+03 1.21244e+04 4.17684e+01 5.68438e+01 -9.13882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40671e+04 -1.50956e+04 -1.25215e+05 3.18148e+04 -9.34007e+04 Temperature Pressure (bar) Constr. rmsd 3.04324e+02 -1.03564e+01 2.01299e-04 DD step 15513499 load imb.: force 16.9% Step Time Lambda 15513500 310270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98990e+03 1.22161e+04 2.75459e+01 8.53490e+01 -9.09493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49718e+04 -1.52895e+04 -1.25892e+05 3.17706e+04 -9.41212e+04 Temperature Pressure (bar) Constr. rmsd 3.03901e+02 -2.17725e+01 2.01952e-04 DD step 15513999 load imb.: force 17.1% Step Time Lambda 15514000 310280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20366e+03 1.22980e+04 3.07410e+01 6.69876e+01 -9.14912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49727e+04 -1.53460e+04 -1.26210e+05 3.17475e+04 -9.44629e+04 Temperature Pressure (bar) Constr. rmsd 3.03681e+02 -5.58837e+01 2.07835e-04 DD step 15514499 load imb.: force 18.9% Step Time Lambda 15514500 310290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98108e+03 1.23593e+04 4.11244e+01 7.35980e+01 -9.07465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49478e+04 -1.52119e+04 -1.25451e+05 3.17732e+04 -9.36780e+04 Temperature Pressure (bar) Constr. rmsd 3.03926e+02 2.35409e+01 1.90698e-04 DD step 15514999 load imb.: force 22.2% Step Time Lambda 15515000 310300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00829e+03 1.25740e+04 2.95759e+01 5.88057e+01 -9.06323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49365e+04 -1.52674e+04 -1.25166e+05 3.10696e+04 -9.40960e+04 Temperature Pressure (bar) Constr. rmsd 2.97196e+02 2.38526e+01 2.01799e-04 DD step 15515499 load imb.: force 22.7% Step Time Lambda 15515500 310310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06369e+03 1.23670e+04 3.53022e+01 6.08648e+01 -9.06048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44037e+04 -1.53033e+04 -1.24785e+05 3.17534e+04 -9.30315e+04 Temperature Pressure (bar) Constr. rmsd 3.03737e+02 6.58341e+00 1.93148e-04 DD step 15515999 load imb.: force 23.0% Step Time Lambda 15516000 310320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02872e+03 1.23628e+04 4.51336e+01 5.61242e+01 -9.11220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48327e+04 -1.52761e+04 -1.25738e+05 3.14573e+04 -9.42808e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 -1.18233e+01 1.99270e-04 DD step 15516499 load imb.: force 24.8% Step Time Lambda 15516500 310330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20347e+03 1.23050e+04 2.12207e+01 5.46771e+01 -9.12341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51171e+04 -1.53173e+04 -1.26084e+05 3.12222e+04 -9.48621e+04 Temperature Pressure (bar) Constr. rmsd 2.98655e+02 -7.64157e+00 1.91253e-04 DD step 15516999 load imb.: force 21.4% Step Time Lambda 15517000 310340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01523e+03 1.22160e+04 2.61691e+01 6.85847e+01 -9.13605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47463e+04 -1.52094e+04 -1.25990e+05 3.14719e+04 -9.45183e+04 Temperature Pressure (bar) Constr. rmsd 3.01044e+02 -5.69072e+01 2.00903e-04 DD step 15517499 load imb.: force 20.2% Step Time Lambda 15517500 310350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89841e+03 1.23455e+04 4.57870e+01 7.43822e+01 -9.07478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47839e+04 -1.52762e+04 -1.25444e+05 3.15108e+04 -9.39330e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 -7.00497e+01 2.00975e-04 DD step 15517999 load imb.: force 17.7% Step Time Lambda 15518000 310360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20561e+03 1.21455e+04 4.32244e+01 5.76439e+01 -9.12903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43477e+04 -1.53354e+04 -1.25521e+05 3.11070e+04 -9.44145e+04 Temperature Pressure (bar) Constr. rmsd 2.97554e+02 2.86858e+01 1.87184e-04 DD step 15518499 load imb.: force 19.5% Step Time Lambda 15518500 310370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07788e+03 1.23252e+04 3.07635e+01 5.71205e+01 -9.12363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45347e+04 -1.51179e+04 -1.25398e+05 3.14731e+04 -9.39248e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 5.28414e+00 2.01027e-04 DD step 15518999 load imb.: force 17.7% Step Time Lambda 15519000 310380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11304e+03 1.23812e+04 2.80995e+01 7.09782e+01 -9.15594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47806e+04 -1.52163e+04 -1.25963e+05 3.17014e+04 -9.42615e+04 Temperature Pressure (bar) Constr. rmsd 3.03239e+02 -7.95710e+00 2.07133e-04 DD step 15519499 load imb.: force 20.9% Step Time Lambda 15519500 310390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06811e+03 1.25384e+04 3.37676e+01 6.33910e+01 -9.11113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54197e+04 -1.53486e+04 -1.26176e+05 3.17639e+04 -9.44120e+04 Temperature Pressure (bar) Constr. rmsd 3.03837e+02 1.23724e+00 1.97229e-04 DD step 15519999 load imb.: force 18.9% Step Time Lambda 15520000 310400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12163e+03 1.23930e+04 2.17158e+01 5.40438e+01 -9.05651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49908e+04 -1.53426e+04 -1.25308e+05 3.15639e+04 -9.37442e+04 Temperature Pressure (bar) Constr. rmsd 3.01924e+02 -1.19780e+01 1.98719e-04 DD step 15520499 load imb.: force 22.2% Step Time Lambda 15520500 310410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02930e+03 1.23197e+04 3.45722e+01 6.25944e+01 -9.12880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40131e+04 -1.50492e+04 -1.24904e+05 3.11316e+04 -9.37725e+04 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 -6.26657e+01 2.04893e-04 DD step 15520999 load imb.: force 19.3% Step Time Lambda 15521000 310420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02217e+03 1.22511e+04 2.61830e+01 7.33891e+01 -9.05769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44388e+04 -1.51846e+04 -1.24827e+05 3.11916e+04 -9.36359e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 -8.34990e+01 1.89108e-04 DD step 15521499 load imb.: force 18.1% Step Time Lambda 15521500 310430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20989e+03 1.24222e+04 2.80544e+01 6.92050e+01 -9.09659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52263e+04 -1.53168e+04 -1.25780e+05 3.13435e+04 -9.44362e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 -3.69357e+01 1.97147e-04 DD step 15521999 load imb.: force 22.9% Step Time Lambda 15522000 310440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10307e+03 1.19415e+04 5.07259e+01 5.80269e+01 -9.13742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38283e+04 -1.50906e+04 -1.25140e+05 3.13795e+04 -9.37604e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 3.91286e+01 1.89868e-04 DD step 15522499 load imb.: force 17.3% Step Time Lambda 15522500 310450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04517e+03 1.23165e+04 2.04576e+01 8.21385e+01 -9.10028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47991e+04 -1.52594e+04 -1.25597e+05 3.13983e+04 -9.41988e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 2.03165e+01 2.06111e-04 DD step 15522999 load imb.: force 17.5% Step Time Lambda 15523000 310460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02872e+03 1.23606e+04 2.37501e+01 8.05021e+01 -9.08609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52358e+04 -1.53751e+04 -1.25978e+05 3.17387e+04 -9.42395e+04 Temperature Pressure (bar) Constr. rmsd 3.03596e+02 -6.11143e+00 1.97023e-04 DD step 15523499 load imb.: force 19.8% Step Time Lambda 15523500 310470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09174e+03 1.21688e+04 3.84822e+01 6.14980e+01 -9.07051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51917e+04 -1.53089e+04 -1.25845e+05 3.17908e+04 -9.40545e+04 Temperature Pressure (bar) Constr. rmsd 3.04095e+02 1.13183e+01 1.99547e-04 DD step 15523999 load imb.: force 22.5% Step Time Lambda 15524000 310480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76338e+03 1.24063e+04 4.26092e+01 6.04992e+01 -9.10576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50377e+04 -1.52279e+04 -1.26050e+05 3.17033e+04 -9.43470e+04 Temperature Pressure (bar) Constr. rmsd 3.03257e+02 1.77545e+01 2.04586e-04 DD step 15524499 load imb.: force 20.0% Step Time Lambda 15524500 310490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90567e+03 1.23199e+04 3.41590e+01 4.88466e+01 -9.04584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48513e+04 -1.53073e+04 -1.25309e+05 3.13806e+04 -9.39279e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 3.79417e+01 1.96652e-04 DD step 15524999 load imb.: force 27.5% Step Time Lambda 15525000 310500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09838e+03 1.20735e+04 2.41462e+01 3.96499e+01 -9.14369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48585e+04 -1.51050e+04 -1.26165e+05 3.13909e+04 -9.47739e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 6.30509e+01 1.90206e-04 DD step 15525499 load imb.: force 20.2% Step Time Lambda 15525500 310510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99392e+03 1.22584e+04 2.71316e+01 5.32462e+01 -9.11652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49134e+04 -1.52082e+04 -1.25954e+05 3.11552e+04 -9.47991e+04 Temperature Pressure (bar) Constr. rmsd 2.98014e+02 1.46021e+01 1.82299e-04 DD step 15525999 load imb.: force 22.6% Step Time Lambda 15526000 310520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10910e+03 1.24271e+04 3.13221e+01 5.94195e+01 -9.16406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47422e+04 -1.53503e+04 -1.26106e+05 3.14892e+04 -9.46170e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 -8.28962e+01 1.99144e-04 DD step 15526499 load imb.: force 19.5% Step Time Lambda 15526500 310530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14037e+03 1.24317e+04 3.21508e+01 5.51017e+01 -9.08390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51678e+04 -1.52236e+04 -1.25571e+05 3.13155e+04 -9.42556e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 1.05692e+02 1.94232e-04 DD step 15526999 load imb.: force 21.6% Step Time Lambda 15527000 310540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12009e+03 1.21214e+04 3.33322e+01 5.59100e+01 -9.13094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43429e+04 -1.50765e+04 -1.25398e+05 3.13594e+04 -9.40387e+04 Temperature Pressure (bar) Constr. rmsd 2.99968e+02 1.20966e+01 1.92770e-04 DD step 15527499 load imb.: force 22.7% Step Time Lambda 15527500 310550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95833e+03 1.22848e+04 3.91447e+01 7.17772e+01 -9.11075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51121e+04 -1.52786e+04 -1.26144e+05 3.21663e+04 -9.39779e+04 Temperature Pressure (bar) Constr. rmsd 3.07687e+02 1.23245e+02 2.08349e-04 DD step 15527999 load imb.: force 19.7% Step Time Lambda 15528000 310560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99430e+03 1.20204e+04 2.77271e+01 5.51952e+01 -9.11075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43101e+04 -1.51362e+04 -1.25456e+05 3.11274e+04 -9.43288e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 5.85611e+01 1.90919e-04 DD step 15528499 load imb.: force 19.7% Step Time Lambda 15528500 310570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07725e+03 1.24491e+04 2.25424e+01 4.61275e+01 -9.10290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48608e+04 -1.53763e+04 -1.25671e+05 3.13467e+04 -9.43244e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 -6.59189e+01 1.97118e-04 DD step 15528999 load imb.: force 21.4% Step Time Lambda 15529000 310580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95372e+03 1.21179e+04 3.32574e+01 7.79090e+01 -9.12024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48616e+04 -1.50869e+04 -1.25968e+05 3.08424e+04 -9.51258e+04 Temperature Pressure (bar) Constr. rmsd 2.95022e+02 4.41548e+01 1.90638e-04 DD step 15529499 load imb.: force 21.1% Step Time Lambda 15529500 310590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98873e+03 1.20971e+04 2.95705e+01 7.09492e+01 -9.17285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40605e+04 -1.51956e+04 -1.25798e+05 3.18494e+04 -9.39488e+04 Temperature Pressure (bar) Constr. rmsd 3.04655e+02 -2.51891e+01 1.94273e-04 DD step 15529999 load imb.: force 17.9% Step Time Lambda 15530000 310600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07595e+03 1.20838e+04 2.77059e+01 5.83499e+01 -9.12577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46644e+04 -1.51968e+04 -1.25873e+05 3.14264e+04 -9.44466e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 -6.20818e+01 2.02889e-04 DD step 15530499 load imb.: force 17.3% Step Time Lambda 15530500 310610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11260e+03 1.19388e+04 3.39482e+01 5.45003e+01 -9.15048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45415e+04 -1.51348e+04 -1.26041e+05 3.12671e+04 -9.47741e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 -3.84646e+01 1.94099e-04 DD step 15530999 load imb.: force 16.5% Step Time Lambda 15531000 310620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80501e+03 1.25685e+04 3.74702e+01 7.19787e+01 -9.06959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49540e+04 -1.52296e+04 -1.25397e+05 3.19146e+04 -9.34819e+04 Temperature Pressure (bar) Constr. rmsd 3.05279e+02 4.23486e+00 2.01931e-04 DD step 15531499 load imb.: force 17.0% Step Time Lambda 15531500 310630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14612e+03 1.22688e+04 5.08133e+01 5.81301e+01 -9.09251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43717e+04 -1.53497e+04 -1.25123e+05 3.15310e+04 -9.35916e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 -8.87742e+01 1.93628e-04 DD step 15531999 load imb.: force 22.9% Step Time Lambda 15532000 310640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98636e+03 1.23983e+04 4.00410e+01 6.82455e+01 -9.09918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47791e+04 -1.54212e+04 -1.25699e+05 3.09606e+04 -9.47385e+04 Temperature Pressure (bar) Constr. rmsd 2.96154e+02 5.48868e+01 1.85764e-04 DD step 15532499 load imb.: force 17.7% Step Time Lambda 15532500 310650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03907e+03 1.22422e+04 4.85511e+01 7.29713e+01 -9.14295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47176e+04 -1.52741e+04 -1.26018e+05 3.14359e+04 -9.45825e+04 Temperature Pressure (bar) Constr. rmsd 3.00699e+02 -7.30420e+01 1.96649e-04 DD step 15532999 load imb.: force 18.2% Step Time Lambda 15533000 310660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87938e+03 1.24496e+04 1.96456e+01 4.59101e+01 -9.07083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54675e+04 -1.54484e+04 -1.26230e+05 3.13219e+04 -9.49078e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 1.20964e+02 1.94725e-04 DD step 15533499 load imb.: force 21.1% Step Time Lambda 15533500 310670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12956e+03 1.25105e+04 3.35216e+01 4.88652e+01 -9.09542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58273e+04 -1.55421e+04 -1.26601e+05 3.12411e+04 -9.53601e+04 Temperature Pressure (bar) Constr. rmsd 2.98836e+02 2.67476e+01 1.96435e-04 DD step 15533999 load imb.: force 18.0% Step Time Lambda 15534000 310680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11049e+03 1.22974e+04 2.62529e+01 5.89606e+01 -9.09720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49528e+04 -1.54339e+04 -1.25866e+05 3.11702e+04 -9.46954e+04 Temperature Pressure (bar) Constr. rmsd 2.98158e+02 -1.01746e+02 1.78868e-04 DD step 15534499 load imb.: force 17.5% Step Time Lambda 15534500 310690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10121e+03 1.21018e+04 3.59188e+01 6.01658e+01 -9.09453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45798e+04 -1.50965e+04 -1.25323e+05 3.10129e+04 -9.43096e+04 Temperature Pressure (bar) Constr. rmsd 2.96654e+02 -3.46523e+00 1.94933e-04 DD step 15534999 load imb.: force 24.6% Step Time Lambda 15535000 310700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02053e+03 1.24293e+04 3.18718e+01 5.24235e+01 -9.11794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48824e+04 -1.53150e+04 -1.25843e+05 3.12226e+04 -9.46201e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 8.81803e+01 2.08700e-04 DD step 15535499 load imb.: force 18.1% Step Time Lambda 15535500 310710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02780e+03 1.21675e+04 4.12991e+01 5.33236e+01 -9.06691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47283e+04 -1.51973e+04 -1.25305e+05 3.13389e+04 -9.39659e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 6.32681e+01 1.93659e-04 DD step 15535999 load imb.: force 21.9% Step Time Lambda 15536000 310720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23204e+03 1.22791e+04 4.87347e+01 6.68995e+01 -9.03141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51789e+04 -1.53187e+04 -1.25185e+05 3.17604e+04 -9.34244e+04 Temperature Pressure (bar) Constr. rmsd 3.03804e+02 2.21782e+02 1.97869e-04 DD step 15536499 load imb.: force 16.9% Step Time Lambda 15536500 310730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16805e+03 1.23860e+04 3.08964e+01 5.82579e+01 -9.10554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50397e+04 -1.51878e+04 -1.25640e+05 3.20753e+04 -9.35645e+04 Temperature Pressure (bar) Constr. rmsd 3.06816e+02 3.73950e+00 1.95944e-04 DD step 15536999 load imb.: force 20.9% Step Time Lambda 15537000 310740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11169e+03 1.22570e+04 2.50448e+01 7.79838e+01 -9.14417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40550e+04 -1.51791e+04 -1.25204e+05 3.10754e+04 -9.41286e+04 Temperature Pressure (bar) Constr. rmsd 2.97251e+02 -9.47800e+01 1.93729e-04 DD step 15537499 load imb.: force 19.2% Step Time Lambda 15537500 310750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24702e+03 1.21503e+04 3.08830e+01 4.83562e+01 -9.13913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47070e+04 -1.52016e+04 -1.25823e+05 3.13038e+04 -9.45196e+04 Temperature Pressure (bar) Constr. rmsd 2.99436e+02 1.00079e+01 1.92393e-04 DD step 15537999 load imb.: force 21.3% Step Time Lambda 15538000 310760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14801e+03 1.21178e+04 2.07765e+01 5.66286e+01 -9.08126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46408e+04 -1.52556e+04 -1.25366e+05 3.15191e+04 -9.38467e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 5.88043e+01 1.90996e-04 DD step 15538499 load imb.: force 18.3% Step Time Lambda 15538500 310770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89601e+03 1.21305e+04 1.87207e+01 8.08973e+01 -9.07239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47088e+04 -1.50758e+04 -1.25382e+05 3.11054e+04 -9.42771e+04 Temperature Pressure (bar) Constr. rmsd 2.97539e+02 -4.34915e+01 1.93487e-04 DD step 15538999 load imb.: force 17.6% Step Time Lambda 15539000 310780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26461e+03 1.24791e+04 2.51647e+01 6.38855e+01 -9.12077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50033e+04 -1.54273e+04 -1.25806e+05 3.14082e+04 -9.43973e+04 Temperature Pressure (bar) Constr. rmsd 3.00435e+02 5.30435e+01 2.03761e-04 DD step 15539499 load imb.: force 20.4% Step Time Lambda 15539500 310790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18586e+03 1.20684e+04 3.70579e+01 5.50821e+01 -9.11464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48976e+04 -1.53018e+04 -1.25999e+05 3.15936e+04 -9.44057e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 2.76964e+01 1.96739e-04 DD step 15539999 load imb.: force 20.5% Step Time Lambda 15540000 310800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97315e+03 1.20447e+04 3.79178e+01 4.95561e+01 -9.09280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42524e+04 -1.52588e+04 -1.25334e+05 3.14557e+04 -9.38783e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 -2.74925e+01 1.99757e-04 DD step 15540499 load imb.: force 20.0% Step Time Lambda 15540500 310810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00918e+03 1.23019e+04 3.09135e+01 5.31528e+01 -9.08786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51560e+04 -1.53731e+04 -1.26012e+05 3.12844e+04 -9.47280e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 4.62392e+01 1.90900e-04 DD step 15540999 load imb.: force 22.2% Step Time Lambda 15541000 310820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95556e+03 1.22095e+04 2.05763e+01 4.90343e+01 -9.13838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44496e+04 -1.52600e+04 -1.25859e+05 3.16088e+04 -9.42501e+04 Temperature Pressure (bar) Constr. rmsd 3.02353e+02 6.45436e+01 1.80638e-04 DD step 15541499 load imb.: force 20.5% Step Time Lambda 15541500 310830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97470e+03 1.22656e+04 2.49302e+01 7.41087e+01 -9.07494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44814e+04 -1.52225e+04 -1.25114e+05 3.16063e+04 -9.35076e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 -2.91809e+00 2.05700e-04 DD step 15541999 load imb.: force 19.2% Step Time Lambda 15542000 310840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02666e+03 1.21464e+04 4.88341e+01 6.47425e+01 -9.10011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45439e+04 -1.51333e+04 -1.25392e+05 3.14088e+04 -9.39829e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 1.92746e+02 1.89042e-04 DD step 15542499 load imb.: force 19.0% Step Time Lambda 15542500 310850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92642e+03 1.22121e+04 4.11260e+01 5.13613e+01 -9.14385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51218e+04 -1.52833e+04 -1.26613e+05 3.14597e+04 -9.51529e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 1.54878e+02 1.95123e-04 DD step 15542999 load imb.: force 19.4% Step Time Lambda 15543000 310860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13154e+03 1.21840e+04 4.96541e+01 6.40491e+01 -9.13974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46422e+04 -1.51896e+04 -1.25800e+05 3.17257e+04 -9.40742e+04 Temperature Pressure (bar) Constr. rmsd 3.03472e+02 -4.82780e+01 1.93456e-04 DD step 15543499 load imb.: force 22.0% Step Time Lambda 15543500 310870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99964e+03 1.23389e+04 1.84191e+01 3.81389e+01 -9.11373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54159e+04 -1.52365e+04 -1.26395e+05 3.12401e+04 -9.51545e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 -1.39638e+01 1.91008e-04 DD step 15543999 load imb.: force 17.8% Step Time Lambda 15544000 310880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97887e+03 1.24822e+04 2.04852e+01 7.12430e+01 -9.08400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51538e+04 -1.53356e+04 -1.25777e+05 3.12764e+04 -9.45003e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 -1.18981e+01 2.08526e-04 DD step 15544499 load imb.: force 16.5% Step Time Lambda 15544500 310890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84719e+03 1.20701e+04 3.06948e+01 5.21852e+01 -9.05335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48815e+04 -1.51217e+04 -1.25537e+05 3.15113e+04 -9.40252e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 6.01968e+01 2.06511e-04 DD step 15544999 load imb.: force 21.5% Step Time Lambda 15545000 310900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83566e+03 1.21372e+04 2.42023e+01 5.28620e+01 -9.13509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45357e+04 -1.50937e+04 -1.25930e+05 3.14819e+04 -9.44483e+04 Temperature Pressure (bar) Constr. rmsd 3.01140e+02 2.85642e+01 2.02310e-04 DD step 15545499 load imb.: force 18.0% Step Time Lambda 15545500 310910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95148e+03 1.21843e+04 3.05309e+01 8.03233e+01 -9.11911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44458e+04 -1.52532e+04 -1.25643e+05 3.12348e+04 -9.44087e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 4.89025e+01 2.00952e-04 DD step 15545999 load imb.: force 23.2% Step Time Lambda 15546000 310920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23717e+03 1.23282e+04 4.71474e+01 7.00644e+01 -9.14725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54384e+04 -1.54418e+04 -1.26670e+05 3.16170e+04 -9.50532e+04 Temperature Pressure (bar) Constr. rmsd 3.02432e+02 -5.53790e+00 2.06943e-04 DD step 15546499 load imb.: force 18.7% Step Time Lambda 15546500 310930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99053e+03 1.19835e+04 2.67688e+01 5.53769e+01 -9.18702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44053e+04 -1.51440e+04 -1.26363e+05 3.15960e+04 -9.47672e+04 Temperature Pressure (bar) Constr. rmsd 3.02231e+02 -7.52895e+01 1.98503e-04 DD step 15546999 load imb.: force 19.3% Step Time Lambda 15547000 310940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07952e+03 1.21775e+04 3.50081e+01 7.01172e+01 -9.15168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51250e+04 -1.52574e+04 -1.26537e+05 3.12348e+04 -9.53024e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 -5.79274e+01 1.90418e-04 DD step 15547499 load imb.: force 19.5% Step Time Lambda 15547500 310950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92785e+03 1.22330e+04 2.84150e+01 7.69904e+01 -9.11450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49328e+04 -1.52054e+04 -1.26017e+05 3.18648e+04 -9.41521e+04 Temperature Pressure (bar) Constr. rmsd 3.04803e+02 -2.64627e+01 2.07150e-04 DD step 15547999 load imb.: force 19.8% Step Time Lambda 15548000 310960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17017e+03 1.20089e+04 3.40996e+01 5.39906e+01 -9.16739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51989e+04 -1.52542e+04 -1.26860e+05 3.14204e+04 -9.54394e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 8.13307e+01 1.99080e-04 DD step 15548499 load imb.: force 17.0% Step Time Lambda 15548500 310970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13431e+03 1.23998e+04 3.17525e+01 5.72532e+01 -9.10266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54493e+04 -1.52579e+04 -1.26111e+05 3.08894e+04 -9.52214e+04 Temperature Pressure (bar) Constr. rmsd 2.95473e+02 7.26678e+00 1.90564e-04 DD step 15548999 load imb.: force 19.1% Step Time Lambda 15549000 310980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99384e+03 1.22010e+04 2.38311e+01 7.97117e+01 -9.10797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48885e+04 -1.51952e+04 -1.25865e+05 3.14367e+04 -9.44283e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 1.03056e+02 2.01651e-04 DD step 15549499 load imb.: force 16.5% Step Time Lambda 15549500 310990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00877e+03 1.21568e+04 4.59282e+01 6.03477e+01 -9.11590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45199e+04 -1.50908e+04 -1.25498e+05 3.12263e+04 -9.42716e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 4.58147e+01 1.92244e-04 DD step 15549999 load imb.: force 20.3% Step Time Lambda 15550000 311000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11460e+03 1.19212e+04 4.03217e+01 6.17038e+01 -9.15198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41430e+04 -1.52081e+04 -1.25733e+05 3.15620e+04 -9.41711e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 -2.70036e+01 1.93734e-04 DD step 15550499 load imb.: force 20.1% Step Time Lambda 15550500 311010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11866e+03 1.23377e+04 3.57836e+01 5.79338e+01 -9.12080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48800e+04 -1.53509e+04 -1.25889e+05 3.14174e+04 -9.44714e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 -9.81555e+01 2.03799e-04 DD step 15550999 load imb.: force 21.2% Step Time Lambda 15551000 311020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99548e+03 1.23469e+04 2.96181e+01 9.13600e+01 -9.12219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47110e+04 -1.52724e+04 -1.25742e+05 3.13946e+04 -9.43473e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 -7.77548e+01 2.00331e-04 DD step 15551499 load imb.: force 19.6% Step Time Lambda 15551500 311030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27944e+03 1.23435e+04 3.21779e+01 5.52164e+01 -9.12120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50092e+04 -1.53408e+04 -1.25852e+05 3.11674e+04 -9.46843e+04 Temperature Pressure (bar) Constr. rmsd 2.98131e+02 -3.27689e+01 1.91432e-04 DD step 15551999 load imb.: force 20.2% Step Time Lambda 15552000 311040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91985e+03 1.23698e+04 3.18813e+01 6.25471e+01 -9.09595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45275e+04 -1.52167e+04 -1.25320e+05 3.08749e+04 -9.44447e+04 Temperature Pressure (bar) Constr. rmsd 2.95334e+02 1.22338e+00 1.88307e-04 DD step 15552499 load imb.: force 17.1% Step Time Lambda 15552500 311050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15080e+03 1.24459e+04 2.09744e+01 6.59917e+01 -9.18991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44515e+04 -1.53612e+04 -1.26028e+05 3.13768e+04 -9.46514e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 -5.61151e+01 1.95712e-04 DD step 15552999 load imb.: force 18.6% Step Time Lambda 15553000 311060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98292e+03 1.24014e+04 3.86383e+01 6.27574e+01 -9.09760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44255e+04 -1.53442e+04 -1.25260e+05 3.16285e+04 -9.36315e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 -1.25726e+02 1.93960e-04 DD step 15553499 load imb.: force 22.0% Step Time Lambda 15553500 311070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11590e+03 1.22934e+04 2.57026e+01 4.41034e+01 -9.08111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46940e+04 -1.53347e+04 -1.25361e+05 3.14215e+04 -9.39392e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 6.20542e+01 2.06052e-04 DD step 15553999 load imb.: force 21.2% Step Time Lambda 15554000 311080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01639e+03 1.23667e+04 3.93796e+01 7.44587e+01 -9.08577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53051e+04 -1.53647e+04 -1.26031e+05 3.11757e+04 -9.48550e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 5.28794e+01 2.10341e-04 DD step 15554499 load imb.: force 19.1% Step Time Lambda 15554500 311090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95329e+03 1.22525e+04 4.22683e+01 6.18084e+01 -9.13041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51547e+04 -1.52468e+04 -1.26396e+05 3.14439e+04 -9.49518e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 -8.05725e+01 1.92495e-04 DD step 15554999 load imb.: force 17.3% Step Time Lambda 15555000 311100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18858e+03 1.23447e+04 3.88361e+01 5.08652e+01 -9.08134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47432e+04 -1.52703e+04 -1.25204e+05 3.11943e+04 -9.40096e+04 Temperature Pressure (bar) Constr. rmsd 2.98389e+02 -4.68606e+01 1.90099e-04 DD step 15555499 load imb.: force 20.4% Step Time Lambda 15555500 311110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21531e+03 1.23564e+04 3.79096e+01 5.78863e+01 -9.05009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54968e+04 -1.53317e+04 -1.25662e+05 3.13407e+04 -9.43212e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 9.12539e+01 1.94368e-04 DD step 15555999 load imb.: force 19.6% Step Time Lambda 15556000 311120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28942e+03 1.22125e+04 2.28493e+01 4.48222e+01 -9.11448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48297e+04 -1.54057e+04 -1.25811e+05 3.19260e+04 -9.38846e+04 Temperature Pressure (bar) Constr. rmsd 3.05388e+02 4.86907e+01 2.03105e-04 DD step 15556499 load imb.: force 20.2% Step Time Lambda 15556500 311130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93687e+03 1.22993e+04 2.10743e+01 5.31040e+01 -9.08142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46921e+04 -1.52700e+04 -1.25466e+05 3.15646e+04 -9.39014e+04 Temperature Pressure (bar) Constr. rmsd 3.01930e+02 2.19336e+00 1.91808e-04 DD step 15556999 load imb.: force 18.9% Step Time Lambda 15557000 311140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02036e+03 1.20621e+04 3.46583e+01 5.24346e+01 -9.06583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45437e+04 -1.52084e+04 -1.25241e+05 3.16078e+04 -9.36332e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 -4.48334e+01 1.97797e-04 DD step 15557499 load imb.: force 19.9% Step Time Lambda 15557500 311150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03993e+03 1.22720e+04 2.43468e+01 6.21772e+01 -9.09391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51346e+04 -1.52966e+04 -1.25972e+05 3.13957e+04 -9.45762e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 -8.62350e+01 1.94979e-04 DD step 15557999 load imb.: force 20.3% Step Time Lambda 15558000 311160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03792e+03 1.23204e+04 4.30293e+01 6.60083e+01 -9.16921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50519e+04 -1.54117e+04 -1.26688e+05 3.14957e+04 -9.51926e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 -5.13431e+01 2.06661e-04 DD step 15558499 load imb.: force 21.5% Step Time Lambda 15558500 311170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97508e+03 1.23898e+04 4.06098e+01 7.08722e+01 -9.18215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49294e+04 -1.52846e+04 -1.26559e+05 3.08428e+04 -9.57163e+04 Temperature Pressure (bar) Constr. rmsd 2.95026e+02 -2.04759e+01 1.87229e-04 DD step 15558999 load imb.: force 20.5% Step Time Lambda 15559000 311180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08590e+03 1.22626e+04 2.64941e+01 4.91379e+01 -9.09684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51444e+04 -1.53412e+04 -1.26030e+05 3.12604e+04 -9.47695e+04 Temperature Pressure (bar) Constr. rmsd 2.99021e+02 -1.90665e+01 1.93063e-04 DD step 15559499 load imb.: force 17.7% Step Time Lambda 15559500 311190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09765e+03 1.22369e+04 3.32346e+01 6.42851e+01 -9.10560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46381e+04 -1.52724e+04 -1.25534e+05 3.16195e+04 -9.39149e+04 Temperature Pressure (bar) Constr. rmsd 3.02456e+02 -4.65146e+01 2.07269e-04 DD step 15559999 load imb.: force 18.9% Step Time Lambda 15560000 311200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91964e+03 1.22935e+04 2.87128e+01 4.97677e+01 -9.13774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48083e+04 -1.51822e+04 -1.26076e+05 3.18437e+04 -9.42326e+04 Temperature Pressure (bar) Constr. rmsd 3.04601e+02 4.96942e+00 1.94640e-04 DD step 15560499 load imb.: force 20.3% Step Time Lambda 15560500 311210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12207e+03 1.22499e+04 3.15377e+01 4.88171e+01 -9.04814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51059e+04 -1.51693e+04 -1.25304e+05 3.11476e+04 -9.41565e+04 Temperature Pressure (bar) Constr. rmsd 2.97942e+02 1.78656e+01 1.97846e-04 DD step 15560999 load imb.: force 20.1% Step Time Lambda 15561000 311220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11326e+03 1.21011e+04 2.18304e+01 7.91200e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45670e+04 -1.51020e+04 -1.25721e+05 3.15485e+04 -9.41725e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 5.91591e+01 1.92962e-04 DD step 15561499 load imb.: force 17.6% Step Time Lambda 15561500 311230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05033e+03 1.20862e+04 2.67510e+01 6.55927e+01 -9.09770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49410e+04 -1.52938e+04 -1.25983e+05 3.12132e+04 -9.47697e+04 Temperature Pressure (bar) Constr. rmsd 2.98570e+02 -3.27505e+01 2.11792e-04 DD step 15561999 load imb.: force 19.6% Step Time Lambda 15562000 311240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08884e+03 1.23967e+04 3.67655e+01 4.81060e+01 -9.08690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53919e+04 -1.54032e+04 -1.26094e+05 3.15391e+04 -9.45547e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 1.02132e+02 2.01834e-04 DD step 15562499 load imb.: force 19.4% Step Time Lambda 15562500 311250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09663e+03 1.22436e+04 2.23911e+01 7.32796e+01 -9.08452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54867e+04 -1.51667e+04 -1.26063e+05 3.12983e+04 -9.47644e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 8.69081e+01 1.88509e-04 DD step 15562999 load imb.: force 18.6% Step Time Lambda 15563000 311260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22976e+03 1.23237e+04 3.01926e+01 3.93080e+01 -9.11548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51495e+04 -1.52793e+04 -1.25961e+05 3.11334e+04 -9.48272e+04 Temperature Pressure (bar) Constr. rmsd 2.97806e+02 -7.78068e+01 1.86598e-04 DD step 15563499 load imb.: force 20.0% Step Time Lambda 15563500 311270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92080e+03 1.22106e+04 2.14830e+01 6.02520e+01 -9.14614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43871e+04 -1.51929e+04 -1.25828e+05 3.13779e+04 -9.44504e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 -8.59267e+01 1.99975e-04 DD step 15563999 load imb.: force 22.7% Step Time Lambda 15564000 311280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03631e+03 1.21432e+04 2.56761e+01 5.29562e+01 -9.04588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51418e+04 -1.54358e+04 -1.25778e+05 3.11881e+04 -9.45902e+04 Temperature Pressure (bar) Constr. rmsd 2.98329e+02 1.51235e+01 2.00581e-04 DD step 15564499 load imb.: force 20.0% Step Time Lambda 15564500 311290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07158e+03 1.24250e+04 2.13077e+01 5.46072e+01 -9.04224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44570e+04 -1.54295e+04 -1.24736e+05 3.14597e+04 -9.32767e+04 Temperature Pressure (bar) Constr. rmsd 3.00927e+02 2.97648e+01 2.00747e-04 DD step 15564999 load imb.: force 18.7% Step Time Lambda 15565000 311300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94189e+03 1.20822e+04 1.42761e+01 5.76615e+01 -9.10174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46924e+04 -1.52080e+04 -1.25822e+05 3.15577e+04 -9.42640e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 -7.93288e+01 1.96862e-04 DD step 15565499 load imb.: force 17.8% Step Time Lambda 15565500 311310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06077e+03 1.22570e+04 2.73554e+01 6.76768e+01 -9.16973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49509e+04 -1.52139e+04 -1.26449e+05 3.14378e+04 -9.50116e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 2.45539e+01 2.00553e-04 DD step 15565999 load imb.: force 17.3% Step Time Lambda 15566000 311320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11004e+03 1.20829e+04 2.21552e+01 6.89596e+01 -9.10349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45054e+04 -1.51031e+04 -1.25359e+05 3.09774e+04 -9.43820e+04 Temperature Pressure (bar) Constr. rmsd 2.96314e+02 3.59501e+01 1.84718e-04 DD step 15566499 load imb.: force 19.0% Step Time Lambda 15566500 311330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10502e+03 1.23280e+04 1.76458e+01 7.05756e+01 -9.14286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48972e+04 -1.52749e+04 -1.26079e+05 3.12703e+04 -9.48091e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 6.90375e+01 2.00980e-04 DD step 15566999 load imb.: force 17.7% Step Time Lambda 15567000 311340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15061e+03 1.22734e+04 2.59118e+01 5.26913e+01 -9.11282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48532e+04 -1.52503e+04 -1.25729e+05 3.13095e+04 -9.44197e+04 Temperature Pressure (bar) Constr. rmsd 2.99491e+02 -1.90238e+01 2.12993e-04 DD step 15567499 load imb.: force 19.3% Step Time Lambda 15567500 311350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00549e+03 1.24052e+04 1.81541e+01 6.85357e+01 -9.09343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48806e+04 -1.53940e+04 -1.25712e+05 3.12769e+04 -9.44346e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 -2.04030e+01 1.98524e-04 DD step 15567999 load imb.: force 17.7% Step Time Lambda 15568000 311360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07899e+03 1.24929e+04 3.80376e+01 5.46065e+01 -9.13616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53274e+04 -1.52404e+04 -1.26265e+05 3.09411e+04 -9.53239e+04 Temperature Pressure (bar) Constr. rmsd 2.95966e+02 -1.01242e+02 1.91547e-04 DD step 15568499 load imb.: force 17.2% Step Time Lambda 15568500 311370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96740e+03 1.20774e+04 3.01151e+01 5.56268e+01 -9.06090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43777e+04 -1.51758e+04 -1.25032e+05 3.13821e+04 -9.36497e+04 Temperature Pressure (bar) Constr. rmsd 3.00185e+02 -6.70618e+00 1.98045e-04 DD step 15568999 load imb.: force 21.0% Step Time Lambda 15569000 311380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09616e+03 1.20222e+04 2.84490e+01 6.34194e+01 -9.11939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47065e+04 -1.52364e+04 -1.25926e+05 3.07242e+04 -9.52023e+04 Temperature Pressure (bar) Constr. rmsd 2.93892e+02 9.18374e+01 1.89906e-04 DD step 15569499 load imb.: force 17.1% Step Time Lambda 15569500 311390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89056e+03 1.20728e+04 3.39345e+01 6.30115e+01 -9.13481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43240e+04 -1.52246e+04 -1.25836e+05 3.14648e+04 -9.43717e+04 Temperature Pressure (bar) Constr. rmsd 3.00976e+02 -5.71149e+01 1.88248e-04 DD step 15569999 load imb.: force 18.5% Step Time Lambda 15570000 311400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20183e+03 1.20824e+04 2.99075e+01 5.92513e+01 -9.13474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46684e+04 -1.51044e+04 -1.25747e+05 3.12341e+04 -9.45127e+04 Temperature Pressure (bar) Constr. rmsd 2.98770e+02 2.66866e+01 1.84881e-04 DD step 15570499 load imb.: force 19.6% Step Time Lambda 15570500 311410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99468e+03 1.23599e+04 3.06799e+01 8.60434e+01 -9.14624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52643e+04 -1.52784e+04 -1.26534e+05 3.14538e+04 -9.50801e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 2.24901e+01 2.01925e-04 DD step 15570999 load imb.: force 19.5% Step Time Lambda 15571000 311420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01390e+03 1.23037e+04 3.95025e+01 8.18558e+01 -9.05922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53557e+04 -1.53663e+04 -1.25875e+05 3.08893e+04 -9.49860e+04 Temperature Pressure (bar) Constr. rmsd 2.95471e+02 7.48324e+01 1.78445e-04 DD step 15571499 load imb.: force 21.4% Step Time Lambda 15571500 311430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76708e+03 1.21717e+04 2.15398e+01 5.41127e+01 -9.08125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47281e+04 -1.51850e+04 -1.25711e+05 3.16848e+04 -9.40264e+04 Temperature Pressure (bar) Constr. rmsd 3.03081e+02 -1.12324e+02 1.98487e-04 DD step 15571999 load imb.: force 17.8% Step Time Lambda 15572000 311440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18157e+03 1.23218e+04 3.17572e+01 5.49033e+01 -9.13837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52489e+04 -1.54614e+04 -1.26504e+05 3.07336e+04 -9.57703e+04 Temperature Pressure (bar) Constr. rmsd 2.93982e+02 -5.88932e+00 2.00429e-04 DD step 15572499 load imb.: force 18.4% Step Time Lambda 15572500 311450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79625e+03 1.23445e+04 3.29123e+01 5.60187e+01 -9.14512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47395e+04 -1.52709e+04 -1.26232e+05 3.14305e+04 -9.48013e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 2.98252e+01 1.98633e-04 DD step 15572999 load imb.: force 18.7% Step Time Lambda 15573000 311460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15929e+03 1.20204e+04 2.92370e+01 5.04627e+01 -9.16319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47364e+04 -1.51265e+04 -1.26235e+05 3.13361e+04 -9.48993e+04 Temperature Pressure (bar) Constr. rmsd 2.99745e+02 -2.87244e+01 2.04782e-04 DD step 15573499 load imb.: force 21.0% Step Time Lambda 15573500 311470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06382e+03 1.20511e+04 3.32627e+01 4.99893e+01 -9.13478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38822e+04 -1.51468e+04 -1.25179e+05 3.10800e+04 -9.40987e+04 Temperature Pressure (bar) Constr. rmsd 2.97295e+02 4.63700e+00 2.00029e-04 DD step 15573999 load imb.: force 18.0% Step Time Lambda 15574000 311480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04638e+03 1.24123e+04 4.02945e+01 5.69184e+01 -9.10575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45151e+04 -1.51773e+04 -1.25194e+05 3.13847e+04 -9.38093e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 -9.22419e+01 1.93166e-04 DD step 15574499 load imb.: force 22.1% Step Time Lambda 15574500 311490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87990e+03 1.24253e+04 3.56854e+01 6.13466e+01 -9.09352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54851e+04 -1.52241e+04 -1.26242e+05 3.17766e+04 -9.44656e+04 Temperature Pressure (bar) Constr. rmsd 3.03959e+02 -3.34033e+01 2.20671e-04 DD step 15574999 load imb.: force 21.2% Step Time Lambda 15575000 311500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02920e+03 1.22063e+04 2.86138e+01 5.44158e+01 -9.06760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52038e+04 -1.52366e+04 -1.25798e+05 3.05955e+04 -9.52023e+04 Temperature Pressure (bar) Constr. rmsd 2.92661e+02 7.64779e+01 1.94159e-04 DD step 15575499 load imb.: force 19.4% Step Time Lambda 15575500 311510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04997e+03 1.23849e+04 3.07693e+01 6.40145e+01 -9.06878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54114e+04 -1.53414e+04 -1.25911e+05 3.09727e+04 -9.49382e+04 Temperature Pressure (bar) Constr. rmsd 2.96269e+02 3.36866e+01 1.98461e-04 DD step 15575999 load imb.: force 17.3% Step Time Lambda 15576000 311520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21774e+03 1.21059e+04 2.97857e+01 6.59587e+01 -9.13460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49324e+04 -1.51661e+04 -1.26025e+05 3.13782e+04 -9.46469e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 4.71465e+01 2.03643e-04 DD step 15576499 load imb.: force 16.7% Step Time Lambda 15576500 311530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16655e+03 1.22723e+04 4.44086e+01 5.49666e+01 -9.18225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50259e+04 -1.53211e+04 -1.26631e+05 3.11246e+04 -9.55066e+04 Temperature Pressure (bar) Constr. rmsd 2.97722e+02 7.65936e+01 1.92228e-04 DD step 15576999 load imb.: force 22.0% Step Time Lambda 15577000 311540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13727e+03 1.22295e+04 3.43486e+01 5.13921e+01 -9.14056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47983e+04 -1.51985e+04 -1.25950e+05 3.15649e+04 -9.43849e+04 Temperature Pressure (bar) Constr. rmsd 3.01934e+02 -3.90236e+01 2.07583e-04 DD step 15577499 load imb.: force 22.3% Step Time Lambda 15577500 311550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19451e+03 1.21692e+04 4.29356e+01 6.72163e+01 -9.10271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57153e+04 -1.52461e+04 -1.26515e+05 3.16033e+04 -9.49112e+04 Temperature Pressure (bar) Constr. rmsd 3.02301e+02 6.63004e+01 1.95382e-04 DD step 15577999 load imb.: force 19.3% Step Time Lambda 15578000 311560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92077e+03 1.23482e+04 2.64342e+01 3.98464e+01 -9.06032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49255e+04 -1.51750e+04 -1.25368e+05 3.14795e+04 -9.38889e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 5.67154e+01 2.00295e-04 DD step 15578499 load imb.: force 16.8% Step Time Lambda 15578500 311570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13706e+03 1.20746e+04 2.64218e+01 6.14098e+01 -9.08397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44566e+04 -1.52766e+04 -1.25273e+05 3.13013e+04 -9.39721e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 -2.10038e+01 1.99156e-04 DD step 15578999 load imb.: force 19.4% Step Time Lambda 15579000 311580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10475e+03 1.25434e+04 2.32441e+01 7.42582e+01 -9.10396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52471e+04 -1.53315e+04 -1.25873e+05 3.14522e+04 -9.44204e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 -4.35452e+01 2.02612e-04 DD step 15579499 load imb.: force 20.7% Step Time Lambda 15579500 311590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92775e+03 1.22470e+04 2.52163e+01 5.33013e+01 -9.13387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47359e+04 -1.50739e+04 -1.25895e+05 3.12886e+04 -9.46066e+04 Temperature Pressure (bar) Constr. rmsd 2.99291e+02 1.74558e+01 1.94513e-04 DD step 15579999 load imb.: force 20.5% Step Time Lambda 15580000 311600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10167e+03 1.24060e+04 2.62963e+01 5.22804e+01 -9.09830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47530e+04 -1.53561e+04 -1.25506e+05 3.18416e+04 -9.36642e+04 Temperature Pressure (bar) Constr. rmsd 3.04581e+02 8.74673e+01 2.06224e-04 DD step 15580499 load imb.: force 21.8% Step Time Lambda 15580500 311610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89359e+03 1.21068e+04 2.39749e+01 5.24338e+01 -9.11938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51906e+04 -1.52649e+04 -1.26573e+05 3.15286e+04 -9.50439e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 -2.41455e-01 1.86223e-04 DD step 15580999 load imb.: force 18.2% Step Time Lambda 15581000 311620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10066e+03 1.24706e+04 4.12433e+01 6.34542e+01 -9.09954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43835e+04 -1.52581e+04 -1.24961e+05 3.13369e+04 -9.36242e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 -6.09093e+01 1.96665e-04 DD step 15581499 load imb.: force 18.3% Step Time Lambda 15581500 311630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10466e+03 1.21572e+04 2.68873e+01 5.64454e+01 -9.11694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51365e+04 -1.52540e+04 -1.26215e+05 3.15693e+04 -9.46454e+04 Temperature Pressure (bar) Constr. rmsd 3.01976e+02 5.12738e+01 1.93524e-04 DD step 15581999 load imb.: force 20.4% Step Time Lambda 15582000 311640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16105e+03 1.22574e+04 3.96096e+01 3.70418e+01 -9.12054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46951e+04 -1.52832e+04 -1.25689e+05 3.17485e+04 -9.39402e+04 Temperature Pressure (bar) Constr. rmsd 3.03690e+02 -8.40229e+01 2.01573e-04 DD step 15582499 load imb.: force 21.2% Step Time Lambda 15582500 311650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00746e+03 1.21126e+04 3.77038e+01 7.93462e+01 -9.05488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44824e+04 -1.52641e+04 -1.25058e+05 3.15916e+04 -9.34666e+04 Temperature Pressure (bar) Constr. rmsd 3.02189e+02 8.13294e+01 2.12455e-04 DD step 15582999 load imb.: force 18.9% Step Time Lambda 15583000 311660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03917e+03 1.23163e+04 4.28144e+01 6.30715e+01 -9.05795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55955e+04 -1.54683e+04 -1.26182e+05 3.21292e+04 -9.40527e+04 Temperature Pressure (bar) Constr. rmsd 3.07332e+02 5.33286e+01 2.04410e-04 DD step 15583499 load imb.: force 19.6% Step Time Lambda 15583500 311670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12480e+03 1.23137e+04 3.74096e+01 5.87134e+01 -9.11472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49116e+04 -1.52050e+04 -1.25729e+05 3.13369e+04 -9.43922e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 7.54498e+01 2.16235e-04 DD step 15583999 load imb.: force 20.3% Step Time Lambda 15584000 311680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04183e+03 1.21788e+04 4.24514e+01 5.31138e+01 -9.13235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45360e+04 -1.52598e+04 -1.25803e+05 3.14159e+04 -9.43872e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 -3.42583e+01 1.96777e-04 DD step 15584499 load imb.: force 19.9% Step Time Lambda 15584500 311690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88495e+03 1.20910e+04 3.39034e+01 5.02863e+01 -9.10009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36981e+04 -1.50337e+04 -1.24673e+05 3.13262e+04 -9.33463e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 4.70446e+00 2.12747e-04 DD step 15584999 load imb.: force 22.8% Step Time Lambda 15585000 311700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04150e+03 1.20127e+04 2.05855e+01 6.55398e+01 -9.05463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49603e+04 -1.51402e+04 -1.25506e+05 3.12635e+04 -9.42429e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 -2.52751e+00 1.96082e-04 DD step 15585499 load imb.: force 22.8% Step Time Lambda 15585500 311710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94245e+03 1.23272e+04 2.25257e+01 6.32826e+01 -9.10792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52129e+04 -1.52536e+04 -1.26190e+05 3.10875e+04 -9.51027e+04 Temperature Pressure (bar) Constr. rmsd 2.97367e+02 -5.74974e+01 1.90744e-04 DD step 15585999 load imb.: force 22.5% Step Time Lambda 15586000 311720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16487e+03 1.23372e+04 3.61605e+01 8.84125e+01 -9.10692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51206e+04 -1.53233e+04 -1.25886e+05 3.13675e+04 -9.45189e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 -8.58081e+01 1.91886e-04 DD step 15586499 load imb.: force 24.7% Step Time Lambda 15586500 311730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15179e+03 1.22458e+04 2.18815e+01 6.55306e+01 -9.10023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47969e+04 -1.53829e+04 -1.25697e+05 3.18234e+04 -9.38737e+04 Temperature Pressure (bar) Constr. rmsd 3.04406e+02 -5.45183e+01 1.94490e-04 DD step 15586999 load imb.: force 17.6% Step Time Lambda 15587000 311740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94470e+03 1.23051e+04 3.31577e+01 7.33734e+01 -9.10636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49061e+04 -1.52159e+04 -1.25829e+05 3.17737e+04 -9.40555e+04 Temperature Pressure (bar) Constr. rmsd 3.03931e+02 1.83691e+01 1.94979e-04 DD step 15587499 load imb.: force 19.7% Step Time Lambda 15587500 311750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04604e+03 1.22803e+04 3.40620e+01 7.17213e+01 -9.08069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50663e+04 -1.53101e+04 -1.25751e+05 3.13202e+04 -9.44311e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 8.37250e+01 2.03706e-04 DD step 15587999 load imb.: force 22.4% Step Time Lambda 15588000 311760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04326e+03 1.21337e+04 2.71723e+01 7.89755e+01 -9.09574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51855e+04 -1.51842e+04 -1.26044e+05 3.15064e+04 -9.45377e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 4.60381e+01 1.95225e-04 DD step 15588499 load imb.: force 20.9% Step Time Lambda 15588500 311770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00016e+03 1.23632e+04 2.45786e+01 8.34297e+01 -9.11134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50195e+04 -1.54351e+04 -1.26097e+05 3.15677e+04 -9.45289e+04 Temperature Pressure (bar) Constr. rmsd 3.01961e+02 1.34551e+01 2.04017e-04 DD step 15588999 load imb.: force 18.7% Step Time Lambda 15589000 311780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91624e+03 1.19250e+04 3.02032e+01 5.70460e+01 -9.07115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42682e+04 -1.51122e+04 -1.25163e+05 3.14948e+04 -9.36686e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 1.91601e+01 2.05970e-04 DD step 15589499 load imb.: force 18.3% Step Time Lambda 15589500 311790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10514e+03 1.19992e+04 2.97694e+01 6.46341e+01 -9.09576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46811e+04 -1.51970e+04 -1.25637e+05 3.12196e+04 -9.44173e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 4.15611e+00 2.05178e-04 DD step 15589999 load imb.: force 19.4% Step Time Lambda 15590000 311800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89270e+03 1.21989e+04 4.19861e+01 5.31218e+01 -9.06587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42709e+04 -1.51227e+04 -1.24866e+05 3.09317e+04 -9.39339e+04 Temperature Pressure (bar) Constr. rmsd 2.95876e+02 4.46420e+01 2.02274e-04 DD step 15590499 load imb.: force 18.8% Step Time Lambda 15590500 311810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12878e+03 1.21406e+04 3.11791e+01 5.44632e+01 -9.11934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45929e+04 -1.52646e+04 -1.25696e+05 3.15640e+04 -9.41319e+04 Temperature Pressure (bar) Constr. rmsd 3.01925e+02 -5.10040e+01 2.05590e-04 DD step 15590999 load imb.: force 18.9% Step Time Lambda 15591000 311820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19154e+03 1.21909e+04 2.14847e+01 8.80425e+01 -9.08598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46850e+04 -1.52261e+04 -1.25279e+05 3.12017e+04 -9.40773e+04 Temperature Pressure (bar) Constr. rmsd 2.98459e+02 1.22327e+01 1.84697e-04 DD step 15591499 load imb.: force 19.3% Step Time Lambda 15591500 311830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04092e+03 1.21513e+04 3.03330e+01 4.83635e+01 -9.16694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47743e+04 -1.52631e+04 -1.26436e+05 3.17230e+04 -9.47129e+04 Temperature Pressure (bar) Constr. rmsd 3.03446e+02 5.95801e+00 1.94589e-04 DD step 15591999 load imb.: force 17.9% Step Time Lambda 15592000 311840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12849e+03 1.24900e+04 2.75820e+01 4.70393e+01 -9.15991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45993e+04 -1.54154e+04 -1.25921e+05 3.16060e+04 -9.43146e+04 Temperature Pressure (bar) Constr. rmsd 3.02327e+02 -2.74625e+01 2.16404e-04 DD step 15592499 load imb.: force 19.3% Step Time Lambda 15592500 311850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13719e+03 1.20883e+04 2.35487e+01 6.22265e+01 -9.14804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46182e+04 -1.51634e+04 -1.25951e+05 3.16614e+04 -9.42894e+04 Temperature Pressure (bar) Constr. rmsd 3.02857e+02 -3.07370e+01 1.91979e-04 DD step 15592999 load imb.: force 21.0% Step Time Lambda 15593000 311860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87645e+03 1.21161e+04 3.47842e+01 3.45049e+01 -9.14234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47178e+04 -1.53249e+04 -1.26404e+05 3.14358e+04 -9.49684e+04 Temperature Pressure (bar) Constr. rmsd 3.00699e+02 -1.74193e+01 1.98709e-04 DD step 15593499 load imb.: force 19.0% Step Time Lambda 15593500 311870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16596e+03 1.20771e+04 3.27902e+01 6.57756e+01 -9.15639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44851e+04 -1.51835e+04 -1.25891e+05 3.13517e+04 -9.45392e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 -4.96492e+00 2.07021e-04 DD step 15593999 load imb.: force 17.2% Step Time Lambda 15594000 311880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10826e+03 1.21905e+04 3.70321e+01 6.54508e+01 -9.07714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44194e+04 -1.52488e+04 -1.25038e+05 3.11295e+04 -9.39089e+04 Temperature Pressure (bar) Constr. rmsd 2.97769e+02 -3.85367e+01 1.92656e-04 DD step 15594499 load imb.: force 22.0% Step Time Lambda 15594500 311890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08579e+03 1.20580e+04 2.25268e+01 6.61045e+01 -9.11502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48812e+04 -1.53195e+04 -1.26118e+05 3.16547e+04 -9.44638e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 1.05434e+01 2.00261e-04 DD step 15594999 load imb.: force 18.3% Step Time Lambda 15595000 311900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33704e+03 1.21583e+04 2.98562e+01 7.10515e+01 -9.14188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48719e+04 -1.51692e+04 -1.25864e+05 3.16544e+04 -9.42093e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 1.01112e+02 2.07519e-04 DD step 15595499 load imb.: force 19.6% Step Time Lambda 15595500 311910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92664e+03 1.22121e+04 3.68680e+01 8.18805e+01 -9.09990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39864e+04 -1.49779e+04 -1.24706e+05 3.15894e+04 -9.31164e+04 Temperature Pressure (bar) Constr. rmsd 3.02168e+02 1.16663e+01 2.00755e-04 DD step 15595999 load imb.: force 17.3% Step Time Lambda 15596000 311920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13238e+03 1.25167e+04 1.94093e+01 5.68728e+01 -9.10244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51867e+04 -1.54312e+04 -1.25917e+05 3.10082e+04 -9.49088e+04 Temperature Pressure (bar) Constr. rmsd 2.96609e+02 -2.72956e+01 1.92301e-04 DD step 15596499 load imb.: force 18.8% Step Time Lambda 15596500 311930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99718e+03 1.21413e+04 3.10080e+01 5.66665e+01 -9.16268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.52710e+04 -1.26506e+05 3.16170e+04 -9.48894e+04 Temperature Pressure (bar) Constr. rmsd 3.02432e+02 2.07404e+01 1.92931e-04 DD step 15596999 load imb.: force 19.1% Step Time Lambda 15597000 311940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01363e+03 1.20307e+04 4.06059e+01 8.84289e+01 -9.08305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49136e+04 -1.50759e+04 -1.25647e+05 3.13186e+04 -9.43280e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 -5.21498e+01 1.91083e-04 DD step 15597499 load imb.: force 20.2% Step Time Lambda 15597500 311950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18310e+03 1.22842e+04 4.21738e+01 4.02130e+01 -9.19247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44834e+04 -1.53803e+04 -1.26239e+05 3.14877e+04 -9.47510e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 -1.22975e+02 1.93013e-04 DD step 15597999 load imb.: force 20.3% Step Time Lambda 15598000 311960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23043e+03 1.21645e+04 1.88272e+01 6.85065e+01 -9.12501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50478e+04 -1.52397e+04 -1.26055e+05 3.13189e+04 -9.47363e+04 Temperature Pressure (bar) Constr. rmsd 2.99581e+02 1.40853e+01 1.95662e-04 DD step 15598499 load imb.: force 17.7% Step Time Lambda 15598500 311970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02420e+03 1.22951e+04 2.19630e+01 6.44741e+01 -9.12082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46536e+04 -1.51858e+04 -1.25642e+05 3.13837e+04 -9.42582e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 2.77963e+01 2.07161e-04 DD step 15598999 load imb.: force 20.4% Step Time Lambda 15599000 311980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26135e+03 1.20908e+04 2.90456e+01 6.31803e+01 -9.16768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49022e+04 -1.51841e+04 -1.26319e+05 3.13119e+04 -9.50068e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 9.56364e+01 2.02044e-04 DD step 15599499 load imb.: force 17.6% Step Time Lambda 15599500 311990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17222e+03 1.20448e+04 4.07363e+01 5.16889e+01 -9.10438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46133e+04 -1.51938e+04 -1.25542e+05 3.11192e+04 -9.44224e+04 Temperature Pressure (bar) Constr. rmsd 2.97670e+02 -6.62710e+00 1.88479e-04 DD step 15599999 load imb.: force 17.5% Step Time Lambda 15600000 312000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20594e+03 1.22919e+04 2.40850e+01 5.49251e+01 -9.11247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42248e+04 -1.52763e+04 -1.25049e+05 3.11378e+04 -9.39110e+04 Temperature Pressure (bar) Constr. rmsd 2.97849e+02 4.51596e+01 1.92470e-04 DD step 15600499 load imb.: force 18.8% Step Time Lambda 15600500 312010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18089e+03 1.25173e+04 2.19658e+01 5.48234e+01 -9.04775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51219e+04 -1.53775e+04 -1.25202e+05 3.12628e+04 -9.39391e+04 Temperature Pressure (bar) Constr. rmsd 2.99044e+02 -3.06590e+01 1.98469e-04 DD step 15600999 load imb.: force 17.3% Step Time Lambda 15601000 312020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99536e+03 1.22167e+04 2.73508e+01 6.39655e+01 -9.14685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43268e+04 -1.52416e+04 -1.25734e+05 3.13720e+04 -9.43617e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 -5.78003e+01 2.04206e-04 DD step 15601499 load imb.: force 19.2% Step Time Lambda 15601500 312030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04391e+03 1.22024e+04 4.02664e+01 7.48577e+01 -9.14209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38055e+04 -1.51454e+04 -1.25010e+05 3.14952e+04 -9.35152e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 4.36255e+01 2.05999e-04 DD step 15601999 load imb.: force 18.7% Step Time Lambda 15602000 312040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02333e+03 1.24453e+04 3.74139e+01 7.59576e+01 -9.12858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53456e+04 -1.53456e+04 -1.26395e+05 3.12459e+04 -9.51491e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 3.89825e+01 2.04357e-04 DD step 15602499 load imb.: force 18.8% Step Time Lambda 15602500 312050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00053e+03 1.24563e+04 3.16911e+01 6.91810e+01 -9.10148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51938e+04 -1.52565e+04 -1.25907e+05 3.15264e+04 -9.43810e+04 Temperature Pressure (bar) Constr. rmsd 3.01565e+02 7.23861e+00 1.82694e-04 DD step 15602999 load imb.: force 20.3% Step Time Lambda 15603000 312060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16532e+03 1.22289e+04 2.32818e+01 5.88868e+01 -9.10199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46697e+04 -1.54170e+04 -1.25630e+05 3.14524e+04 -9.41778e+04 Temperature Pressure (bar) Constr. rmsd 3.00858e+02 -3.92794e+01 2.05037e-04 DD step 15603499 load imb.: force 19.0% Step Time Lambda 15603500 312070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32695e+03 1.21602e+04 4.25497e+01 6.39093e+01 -9.12849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48770e+04 -1.52551e+04 -1.25823e+05 3.20785e+04 -9.37449e+04 Temperature Pressure (bar) Constr. rmsd 3.06846e+02 3.29011e+01 2.08333e-04 DD step 15603999 load imb.: force 16.9% Step Time Lambda 15604000 312080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07293e+03 1.23638e+04 3.21234e+01 5.36251e+01 -9.13632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52992e+04 -1.53572e+04 -1.26497e+05 3.15505e+04 -9.49466e+04 Temperature Pressure (bar) Constr. rmsd 3.01796e+02 -9.40543e+01 1.96098e-04 DD step 15604499 load imb.: force 18.0% Step Time Lambda 15604500 312090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03073e+03 1.21395e+04 3.27453e+01 6.19935e+01 -9.12728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44284e+04 -1.52250e+04 -1.25661e+05 3.16303e+04 -9.40309e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 2.72449e+01 1.98855e-04 DD step 15604999 load imb.: force 17.3% Step Time Lambda 15605000 312100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02914e+03 1.23084e+04 4.11101e+01 5.38055e+01 -9.13710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47631e+04 -1.52628e+04 -1.25964e+05 3.12626e+04 -9.47018e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 -1.51787e+01 1.87293e-04 DD step 15605499 load imb.: force 20.4% Step Time Lambda 15605500 312110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23995e+03 1.23823e+04 2.93483e+01 7.42802e+01 -9.18468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46137e+04 -1.53340e+04 -1.26069e+05 3.12077e+04 -9.48609e+04 Temperature Pressure (bar) Constr. rmsd 2.98517e+02 -8.67936e+01 1.82811e-04 DD step 15605999 load imb.: force 22.3% Step Time Lambda 15606000 312120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91264e+03 1.24827e+04 1.78797e+01 6.64449e+01 -9.09289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57690e+04 -1.54480e+04 -1.26666e+05 3.16112e+04 -9.50551e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 -2.33108e+01 2.03538e-04 DD step 15606499 load imb.: force 19.1% Step Time Lambda 15606500 312130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07263e+03 1.21304e+04 3.64802e+01 7.87288e+01 -9.09731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45407e+04 -1.52216e+04 -1.25417e+05 3.05527e+04 -9.48645e+04 Temperature Pressure (bar) Constr. rmsd 2.92251e+02 6.18125e+01 1.77356e-04 DD step 15606999 load imb.: force 22.9% Step Time Lambda 15607000 312140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04717e+03 1.20287e+04 3.16947e+01 8.33341e+01 -9.12832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44258e+04 -1.53060e+04 -1.25824e+05 3.12513e+04 -9.45728e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 2.31452e+01 2.05888e-04 DD step 15607499 load imb.: force 20.0% Step Time Lambda 15607500 312150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08700e+03 1.20511e+04 3.88657e+01 5.33223e+01 -9.05739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47033e+04 -1.53108e+04 -1.25358e+05 3.14003e+04 -9.39575e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 1.61833e+01 1.87925e-04 DD step 15607999 load imb.: force 19.1% Step Time Lambda 15608000 312160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14056e+03 1.24534e+04 2.76154e+01 4.64281e+01 -9.14239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58020e+04 -1.55262e+04 -1.27084e+05 3.10075e+04 -9.60766e+04 Temperature Pressure (bar) Constr. rmsd 2.96602e+02 6.98902e+01 1.93817e-04 DD step 15608499 load imb.: force 22.2% Step Time Lambda 15608500 312170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14939e+03 1.23194e+04 4.57510e+01 6.53125e+01 -9.13480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46364e+04 -1.52953e+04 -1.25700e+05 3.16430e+04 -9.40567e+04 Temperature Pressure (bar) Constr. rmsd 3.02681e+02 1.69100e+01 2.00016e-04 DD step 15608999 load imb.: force 16.9% Step Time Lambda 15609000 312180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98502e+03 1.23204e+04 4.32261e+01 6.35636e+01 -9.07627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44466e+04 -1.53697e+04 -1.25167e+05 3.15575e+04 -9.36093e+04 Temperature Pressure (bar) Constr. rmsd 3.01863e+02 5.78847e+01 1.90429e-04 DD step 15609499 load imb.: force 22.0% Step Time Lambda 15609500 312190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84720e+03 1.20054e+04 2.83638e+01 4.51729e+01 -9.09177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41609e+04 -1.50852e+04 -1.25238e+05 3.12706e+04 -9.39672e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 -3.56771e+01 2.08308e-04 DD step 15609999 load imb.: force 19.5% Step Time Lambda 15610000 312200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14111e+03 1.22075e+04 4.73184e+01 5.42963e+01 -9.11797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50523e+04 -1.53404e+04 -1.26122e+05 3.19498e+04 -9.41724e+04 Temperature Pressure (bar) Constr. rmsd 3.05616e+02 1.27779e+02 1.99330e-04 DD step 15610499 load imb.: force 18.4% Step Time Lambda 15610500 312210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07582e+03 1.24703e+04 3.35789e+01 6.88324e+01 -9.11550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47862e+04 -1.53726e+04 -1.25665e+05 3.12927e+04 -9.43725e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 -2.76050e+01 1.99164e-04 DD step 15610999 load imb.: force 18.9% Step Time Lambda 15611000 312220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98004e+03 1.22510e+04 2.80235e+01 6.22486e+01 -9.12892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49849e+04 -1.52622e+04 -1.26215e+05 3.12242e+04 -9.49908e+04 Temperature Pressure (bar) Constr. rmsd 2.98675e+02 -2.42129e+01 1.92877e-04 DD step 15611499 load imb.: force 16.3% Step Time Lambda 15611500 312230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07580e+03 1.21809e+04 3.10874e+01 6.39197e+01 -9.11131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43771e+04 -1.52573e+04 -1.25396e+05 3.09744e+04 -9.44214e+04 Temperature Pressure (bar) Constr. rmsd 2.96285e+02 -6.25087e+01 1.81749e-04 DD step 15611999 load imb.: force 24.4% Step Time Lambda 15612000 312240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23587e+03 1.22722e+04 2.53038e+01 5.32374e+01 -9.12526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49624e+04 -1.53049e+04 -1.25933e+05 3.09667e+04 -9.49666e+04 Temperature Pressure (bar) Constr. rmsd 2.96212e+02 -8.87358e+00 1.94992e-04 DD step 15612499 load imb.: force 18.8% Step Time Lambda 15612500 312250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21120e+03 1.21495e+04 3.71682e+01 6.17434e+01 -9.12713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42419e+04 -1.52341e+04 -1.25288e+05 3.12067e+04 -9.40810e+04 Temperature Pressure (bar) Constr. rmsd 2.98507e+02 -5.27531e+01 2.03456e-04 DD step 15612999 load imb.: force 24.3% Step Time Lambda 15613000 312260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12163e+03 1.22974e+04 3.90004e+01 6.89660e+01 -9.08099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50459e+04 -1.53638e+04 -1.25693e+05 3.07039e+04 -9.49888e+04 Temperature Pressure (bar) Constr. rmsd 2.93697e+02 8.21491e+01 1.81784e-04 DD step 15613499 load imb.: force 20.3% Step Time Lambda 15613500 312270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18272e+03 1.23943e+04 4.62801e+01 6.63846e+01 -9.14476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54072e+04 -1.53012e+04 -1.26466e+05 3.09695e+04 -9.54969e+04 Temperature Pressure (bar) Constr. rmsd 2.96238e+02 8.46459e+01 2.10716e-04 DD step 15613999 load imb.: force 18.8% Step Time Lambda 15614000 312280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99506e+03 1.22046e+04 3.90128e+01 7.55106e+01 -9.08682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49630e+04 -1.52433e+04 -1.25760e+05 3.16610e+04 -9.40994e+04 Temperature Pressure (bar) Constr. rmsd 3.02853e+02 7.08463e+01 2.06220e-04 DD step 15614499 load imb.: force 21.6% Step Time Lambda 15614500 312290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08727e+03 1.20054e+04 1.85928e+01 7.79984e+01 -9.10769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46286e+04 -1.51179e+04 -1.25634e+05 3.13988e+04 -9.42352e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 -1.11992e+01 1.94959e-04 DD step 15614999 load imb.: force 18.0% Step Time Lambda 15615000 312300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96484e+03 1.24579e+04 3.41665e+01 6.55646e+01 -9.10339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49602e+04 -1.54596e+04 -1.25931e+05 3.11879e+04 -9.47433e+04 Temperature Pressure (bar) Constr. rmsd 2.98328e+02 -4.98286e+01 1.94786e-04 DD step 15615499 load imb.: force 16.9% Step Time Lambda 15615500 312310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03833e+03 1.23415e+04 3.25013e+01 7.18143e+01 -9.13994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56679e+04 -1.54609e+04 -1.27044e+05 3.12302e+04 -9.58138e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 2.07475e+01 2.00148e-04 DD step 15615999 load imb.: force 20.5% Step Time Lambda 15616000 312320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96626e+03 1.22650e+04 2.66440e+01 6.75105e+01 -9.16574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47654e+04 -1.53233e+04 -1.26421e+05 3.14163e+04 -9.50045e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -6.60616e+01 2.00223e-04 DD step 15616499 load imb.: force 19.6% Step Time Lambda 15616500 312330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96403e+03 1.25042e+04 1.97422e+01 5.28035e+01 -9.15272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50756e+04 -1.54922e+04 -1.26554e+05 3.16207e+04 -9.49335e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 8.71496e+00 1.94189e-04 DD step 15616999 load imb.: force 20.3% Step Time Lambda 15617000 312340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13366e+03 1.21253e+04 3.42420e+01 6.47787e+01 -9.12391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46374e+04 -1.53161e+04 -1.25835e+05 3.11560e+04 -9.46786e+04 Temperature Pressure (bar) Constr. rmsd 2.98022e+02 -8.38895e+00 2.02171e-04 DD step 15617499 load imb.: force 18.7% Step Time Lambda 15617500 312350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10839e+03 1.20700e+04 3.08122e+01 7.73167e+01 -9.03230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50540e+04 -1.52421e+04 -1.25333e+05 3.20512e+04 -9.32814e+04 Temperature Pressure (bar) Constr. rmsd 3.06585e+02 4.51565e+01 1.92798e-04 DD step 15617999 load imb.: force 18.8% Step Time Lambda 15618000 312360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07715e+03 1.22144e+04 2.44896e+01 5.81525e+01 -9.12764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50557e+04 -1.52897e+04 -1.26248e+05 3.10007e+04 -9.52470e+04 Temperature Pressure (bar) Constr. rmsd 2.96537e+02 5.88837e+01 1.97846e-04 DD step 15618499 load imb.: force 21.3% Step Time Lambda 15618500 312370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03065e+03 1.24700e+04 3.39575e+01 5.48377e+01 -9.12420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52117e+04 -1.52083e+04 -1.26073e+05 3.13853e+04 -9.46872e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 -4.06210e+00 1.97068e-04 DD step 15618999 load imb.: force 19.5% Step Time Lambda 15619000 312380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05644e+03 1.21994e+04 3.99433e+01 6.50730e+01 -9.16516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51363e+04 -1.53543e+04 -1.26781e+05 3.13175e+04 -9.54638e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 1.01353e+02 1.91952e-04 DD step 15619499 load imb.: force 17.9% Step Time Lambda 15619500 312390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09487e+03 1.19936e+04 3.10039e+01 7.49848e+01 -9.13101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41718e+04 -1.50644e+04 -1.25352e+05 3.15406e+04 -9.38114e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 4.83160e+01 2.01443e-04 DD step 15619999 load imb.: force 20.5% Step Time Lambda 15620000 312400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94555e+03 1.22258e+04 3.53428e+01 5.54192e+01 -9.08182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50219e+04 -1.51444e+04 -1.25722e+05 3.09924e+04 -9.47300e+04 Temperature Pressure (bar) Constr. rmsd 2.96457e+02 2.20913e+01 1.94891e-04 DD step 15620499 load imb.: force 21.3% Step Time Lambda 15620500 312410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16686e+03 1.20925e+04 2.49212e+01 6.46671e+01 -9.15532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40793e+04 -1.51472e+04 -1.25431e+05 3.16093e+04 -9.38214e+04 Temperature Pressure (bar) Constr. rmsd 3.02358e+02 9.78826e+00 1.87801e-04 DD step 15620999 load imb.: force 17.7% Step Time Lambda 15621000 312420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15614e+03 1.21557e+04 3.67042e+01 6.46038e+01 -9.10324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46049e+04 -1.52776e+04 -1.25502e+05 3.19016e+04 -9.36002e+04 Temperature Pressure (bar) Constr. rmsd 3.05155e+02 -2.21845e+01 2.03891e-04 DD step 15621499 load imb.: force 17.3% Step Time Lambda 15621500 312430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08755e+03 1.23228e+04 2.53671e+01 7.15962e+01 -9.13928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48150e+04 -1.53164e+04 -1.26017e+05 3.14844e+04 -9.45325e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 1.63208e+01 1.98306e-04 DD step 15621999 load imb.: force 18.3% Step Time Lambda 15622000 312440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04246e+03 1.22393e+04 3.37078e+01 7.91854e+01 -9.08691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49603e+04 -1.53060e+04 -1.25741e+05 3.08283e+04 -9.49125e+04 Temperature Pressure (bar) Constr. rmsd 2.94888e+02 -6.09556e+01 1.89737e-04 DD step 15622499 load imb.: force 19.5% Step Time Lambda 15622500 312450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15096e+03 1.23345e+04 3.52696e+01 5.53811e+01 -9.11125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57167e+04 -1.53762e+04 -1.26629e+05 3.13504e+04 -9.52790e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 2.25045e+01 1.98455e-04 DD step 15622999 load imb.: force 19.8% Step Time Lambda 15623000 312460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16300e+03 1.24182e+04 1.84524e+01 6.69697e+01 -9.15774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47464e+04 -1.53782e+04 -1.26035e+05 3.14619e+04 -9.45735e+04 Temperature Pressure (bar) Constr. rmsd 3.00948e+02 -4.13464e+01 1.96915e-04 DD step 15623499 load imb.: force 17.3% Step Time Lambda 15623500 312470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15298e+03 1.22391e+04 4.02100e+01 5.51898e+01 -9.17795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40631e+04 -1.51320e+04 -1.25487e+05 3.13904e+04 -9.40967e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 4.46096e+01 1.89166e-04 DD step 15623999 load imb.: force 17.3% Step Time Lambda 15624000 312480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10546e+03 1.24334e+04 2.55297e+01 5.71585e+01 -9.15849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50259e+04 -1.51753e+04 -1.26165e+05 3.15355e+04 -9.46290e+04 Temperature Pressure (bar) Constr. rmsd 3.01653e+02 -2.95395e+01 2.00197e-04 DD step 15624499 load imb.: force 17.7% Step Time Lambda 15624500 312490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13261e+03 1.23564e+04 5.42141e+01 7.34072e+01 -9.15643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55766e+04 -1.52591e+04 -1.26783e+05 3.13564e+04 -9.54269e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 -7.33794e+01 1.81379e-04 DD step 15624999 load imb.: force 22.0% Step Time Lambda 15625000 312500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96575e+03 1.22985e+04 4.34612e+01 7.91316e+01 -9.14060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51102e+04 -1.53782e+04 -1.26508e+05 3.11025e+04 -9.54050e+04 Temperature Pressure (bar) Constr. rmsd 2.97511e+02 -5.81041e+01 2.01942e-04 DD step 15625499 load imb.: force 17.4% Step Time Lambda 15625500 312510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00952e+03 1.23054e+04 2.78339e+01 5.19909e+01 -9.07372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48711e+04 -1.53939e+04 -1.25608e+05 3.12449e+04 -9.43626e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 8.16745e+01 1.99968e-04 DD step 15625999 load imb.: force 16.5% Step Time Lambda 15626000 312520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04515e+03 1.24149e+04 3.28397e+01 5.71500e+01 -9.13830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48560e+04 -1.54562e+04 -1.26145e+05 3.17651e+04 -9.43801e+04 Temperature Pressure (bar) Constr. rmsd 3.03849e+02 4.79585e+01 1.93916e-04 DD step 15626499 load imb.: force 17.2% Step Time Lambda 15626500 312530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89871e+03 1.23027e+04 2.73329e+01 6.04345e+01 -9.12277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46778e+04 -1.52159e+04 -1.25832e+05 3.14754e+04 -9.43568e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 4.97040e+01 2.07068e-04 DD step 15626999 load imb.: force 17.6% Step Time Lambda 15627000 312540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95248e+03 1.22327e+04 2.85596e+01 5.59673e+01 -9.13737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47689e+04 -1.52881e+04 -1.26161e+05 3.15529e+04 -9.46082e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 1.24872e+00 1.99039e-04 DD step 15627499 load imb.: force 18.7% Step Time Lambda 15627500 312550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04830e+03 1.21758e+04 2.89808e+01 5.99636e+01 -9.11193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47425e+04 -1.52971e+04 -1.25846e+05 3.14904e+04 -9.43554e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 -8.33146e+01 2.02422e-04 DD step 15627999 load imb.: force 17.3% Step Time Lambda 15628000 312560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05078e+03 1.22287e+04 1.84995e+01 6.46830e+01 -9.10923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46349e+04 -1.51582e+04 -1.25523e+05 3.12137e+04 -9.43089e+04 Temperature Pressure (bar) Constr. rmsd 2.98575e+02 -4.88077e+01 2.02218e-04 DD step 15628499 load imb.: force 17.7% Step Time Lambda 15628500 312570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98868e+03 1.21019e+04 3.19653e+01 5.63462e+01 -9.10344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41974e+04 -1.51427e+04 -1.25196e+05 3.18585e+04 -9.33371e+04 Temperature Pressure (bar) Constr. rmsd 3.04742e+02 8.63469e+01 2.00260e-04 DD step 15628999 load imb.: force 17.0% Step Time Lambda 15629000 312580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01198e+03 1.24672e+04 1.78117e+01 5.89295e+01 -9.13219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56038e+04 -1.53863e+04 -1.26756e+05 3.16052e+04 -9.51509e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 -1.41896e+00 1.94154e-04 DD step 15629499 load imb.: force 18.0% Step Time Lambda 15629500 312590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96867e+03 1.23349e+04 3.08010e+01 4.77542e+01 -9.10939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47456e+04 -1.52680e+04 -1.25725e+05 3.09292e+04 -9.47962e+04 Temperature Pressure (bar) Constr. rmsd 2.95853e+02 -8.52028e+01 1.90503e-04 DD step 15629999 load imb.: force 19.4% Step Time Lambda 15630000 312600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99894e+03 1.23423e+04 3.19218e+01 5.74625e+01 -9.03805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47284e+04 -1.52386e+04 -1.24917e+05 3.13551e+04 -9.35619e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 -7.37293e+00 2.13356e-04 DD step 15630499 load imb.: force 24.0% Step Time Lambda 15630500 312610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95429e+03 1.23457e+04 3.71526e+01 4.95268e+01 -9.09659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47281e+04 -1.51903e+04 -1.25498e+05 3.12565e+04 -9.42410e+04 Temperature Pressure (bar) Constr. rmsd 2.98984e+02 7.61705e+01 1.93680e-04 DD step 15630999 load imb.: force 21.0% Step Time Lambda 15631000 312620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86475e+03 1.21324e+04 2.50680e+01 6.04905e+01 -9.06329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43798e+04 -1.50598e+04 -1.24990e+05 3.09796e+04 -9.40103e+04 Temperature Pressure (bar) Constr. rmsd 2.96335e+02 -1.74787e+01 1.99228e-04 DD step 15631499 load imb.: force 18.9% Step Time Lambda 15631500 312630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05935e+03 1.22822e+04 3.81760e+01 4.88110e+01 -9.09968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47914e+04 -1.53132e+04 -1.25673e+05 3.14549e+04 -9.42180e+04 Temperature Pressure (bar) Constr. rmsd 3.00881e+02 -7.73099e+01 2.08040e-04 DD step 15631999 load imb.: force 20.2% Step Time Lambda 15632000 312640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12250e+03 1.23145e+04 1.79957e+01 4.54564e+01 -9.03173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50467e+04 -1.53311e+04 -1.25195e+05 3.13956e+04 -9.37990e+04 Temperature Pressure (bar) Constr. rmsd 3.00314e+02 -8.00692e+01 2.02355e-04 DD step 15632499 load imb.: force 20.6% Step Time Lambda 15632500 312650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02861e+03 1.22066e+04 2.76827e+01 6.73963e+01 -9.15977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42858e+04 -1.52147e+04 -1.25768e+05 3.15090e+04 -9.42589e+04 Temperature Pressure (bar) Constr. rmsd 3.01399e+02 1.35786e+01 1.89582e-04 DD step 15632999 load imb.: force 19.6% Step Time Lambda 15633000 312660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01490e+03 1.24202e+04 2.64972e+01 6.33224e+01 -9.10189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52210e+04 -1.53028e+04 -1.26018e+05 3.13327e+04 -9.46850e+04 Temperature Pressure (bar) Constr. rmsd 2.99713e+02 4.21900e+01 1.96272e-04 DD step 15633499 load imb.: force 21.1% Step Time Lambda 15633500 312670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86945e+03 1.25852e+04 3.79895e+01 6.37224e+01 -9.03886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57988e+04 -1.53299e+04 -1.25961e+05 3.13751e+04 -9.45859e+04 Temperature Pressure (bar) Constr. rmsd 3.00118e+02 1.50868e+02 1.98737e-04 DD step 15633999 load imb.: force 20.2% Step Time Lambda 15634000 312680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81758e+03 1.22736e+04 3.14404e+01 6.80982e+01 -9.00080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49460e+04 -1.51331e+04 -1.24896e+05 3.08635e+04 -9.40329e+04 Temperature Pressure (bar) Constr. rmsd 2.95224e+02 6.26786e+00 1.89559e-04 DD step 15634499 load imb.: force 19.8% Step Time Lambda 15634500 312690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03545e+03 1.24066e+04 3.18849e+01 7.36316e+01 -9.06898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58625e+04 -1.53316e+04 -1.26336e+05 3.12908e+04 -9.50455e+04 Temperature Pressure (bar) Constr. rmsd 2.99311e+02 5.01078e+01 1.88712e-04 DD step 15634999 load imb.: force 18.0% Step Time Lambda 15635000 312700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09776e+03 1.21211e+04 3.92998e+01 6.14598e+01 -9.10087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45933e+04 -1.51890e+04 -1.25471e+05 3.14062e+04 -9.40653e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 7.53367e+01 1.94284e-04 DD step 15635499 load imb.: force 20.3% Step Time Lambda 15635500 312710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15821e+03 1.24717e+04 3.23270e+01 5.60565e+01 -9.17550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50010e+04 -1.52648e+04 -1.26303e+05 3.08750e+04 -9.54275e+04 Temperature Pressure (bar) Constr. rmsd 2.95334e+02 4.07473e+01 1.91354e-04 DD step 15635999 load imb.: force 17.6% Step Time Lambda 15636000 312720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14533e+03 1.23466e+04 2.03486e+01 6.54240e+01 -9.07492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55940e+04 -1.52879e+04 -1.26053e+05 3.16566e+04 -9.43968e+04 Temperature Pressure (bar) Constr. rmsd 3.02811e+02 7.33875e+01 1.95115e-04 DD step 15636499 load imb.: force 18.2% Step Time Lambda 15636500 312730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13717e+03 1.21190e+04 4.45119e+01 6.59185e+01 -9.13552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49122e+04 -1.52170e+04 -1.26118e+05 3.16295e+04 -9.44884e+04 Temperature Pressure (bar) Constr. rmsd 3.02552e+02 2.78686e+01 1.98409e-04 DD step 15636999 load imb.: force 20.0% Step Time Lambda 15637000 312740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85740e+03 1.20769e+04 2.69593e+01 4.83254e+01 -9.13050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45262e+04 -1.52012e+04 -1.26023e+05 3.09982e+04 -9.50246e+04 Temperature Pressure (bar) Constr. rmsd 2.96513e+02 3.44910e-01 1.92976e-04 DD step 15637499 load imb.: force 20.4% Step Time Lambda 15637500 312750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98344e+03 1.21680e+04 3.44147e+01 4.09148e+01 -9.11229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51573e+04 -1.53523e+04 -1.26406e+05 3.16328e+04 -9.47730e+04 Temperature Pressure (bar) Constr. rmsd 3.02583e+02 3.14274e+01 2.04359e-04 DD step 15637999 load imb.: force 17.0% Step Time Lambda 15638000 312760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07772e+03 1.20886e+04 2.92297e+01 5.38572e+01 -9.05711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47175e+04 -1.52807e+04 -1.25320e+05 3.16220e+04 -9.36979e+04 Temperature Pressure (bar) Constr. rmsd 3.02480e+02 -3.63905e+01 1.96617e-04 DD step 15638499 load imb.: force 23.8% Step Time Lambda 15638500 312770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17497e+03 1.21714e+04 3.07103e+01 6.79978e+01 -9.15167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42799e+04 -1.52158e+04 -1.25567e+05 3.14413e+04 -9.41261e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 6.37379e+01 2.04638e-04 DD step 15638999 load imb.: force 17.9% Step Time Lambda 15639000 312780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24990e+03 1.21738e+04 2.87980e+01 4.05450e+01 -9.14789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43153e+04 -1.52161e+04 -1.25517e+05 3.17413e+04 -9.37760e+04 Temperature Pressure (bar) Constr. rmsd 3.03621e+02 2.47990e+01 2.04910e-04 DD step 15639499 load imb.: force 21.0% Step Time Lambda 15639500 312790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13347e+03 1.22292e+04 3.17348e+01 4.47713e+01 -9.14003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52076e+04 -1.53715e+04 -1.26540e+05 3.10780e+04 -9.54622e+04 Temperature Pressure (bar) Constr. rmsd 2.97276e+02 5.96205e-01 1.92149e-04 DD step 15639999 load imb.: force 19.4% Step Time Lambda 15640000 312800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18231e+03 1.24291e+04 2.89274e+01 4.91924e+01 -9.14468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48507e+04 -1.53445e+04 -1.25952e+05 3.13778e+04 -9.45746e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 1.04779e+01 1.95879e-04 DD step 15640499 load imb.: force 23.0% Step Time Lambda 15640500 312810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05114e+03 1.24492e+04 1.40023e+01 4.64196e+01 -9.15018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47605e+04 -1.53451e+04 -1.26047e+05 3.14342e+04 -9.46123e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 -3.82261e+01 1.94253e-04 DD step 15640999 load imb.: force 17.2% Step Time Lambda 15641000 312820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12767e+03 1.25102e+04 3.26132e+01 6.92757e+01 -9.07459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53702e+04 -1.55006e+04 -1.25877e+05 3.12038e+04 -9.46730e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 -3.49963e+01 1.87811e-04 DD step 15641499 load imb.: force 19.1% Step Time Lambda 15641500 312830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05750e+03 1.23933e+04 3.19870e+01 5.07787e+01 -9.09397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50765e+04 -1.53919e+04 -1.25875e+05 3.16211e+04 -9.42535e+04 Temperature Pressure (bar) Constr. rmsd 3.02471e+02 3.88481e+01 1.92194e-04 DD step 15641999 load imb.: force 18.1% Step Time Lambda 15642000 312840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15928e+03 1.22257e+04 2.46527e+01 5.03753e+01 -9.15019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47205e+04 -1.50839e+04 -1.25846e+05 3.10532e+04 -9.47931e+04 Temperature Pressure (bar) Constr. rmsd 2.97039e+02 6.20406e+01 1.95463e-04 DD step 15642499 load imb.: force 17.4% Step Time Lambda 15642500 312850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00494e+03 1.21816e+04 3.10832e+01 3.40311e+01 -9.10681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46925e+04 -1.53256e+04 -1.25835e+05 3.12330e+04 -9.46017e+04 Temperature Pressure (bar) Constr. rmsd 2.98759e+02 -4.00274e+01 1.94160e-04 DD step 15642999 load imb.: force 17.1% Step Time Lambda 15643000 312860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19234e+03 1.21555e+04 1.88924e+01 4.94900e+01 -9.14782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47286e+04 -1.52644e+04 -1.26055e+05 3.10735e+04 -9.49815e+04 Temperature Pressure (bar) Constr. rmsd 2.97233e+02 4.20072e+01 2.00078e-04 DD step 15643499 load imb.: force 17.6% Step Time Lambda 15643500 312870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97022e+03 1.22116e+04 3.10464e+01 5.36781e+01 -9.16028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45523e+04 -1.51916e+04 -1.26080e+05 3.08613e+04 -9.52189e+04 Temperature Pressure (bar) Constr. rmsd 2.95204e+02 -4.43835e+01 1.88545e-04 DD step 15643999 load imb.: force 18.5% Step Time Lambda 15644000 312880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95547e+03 1.20018e+04 2.31488e+01 7.17902e+01 -9.17747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44424e+04 -1.51445e+04 -1.26309e+05 3.10857e+04 -9.52237e+04 Temperature Pressure (bar) Constr. rmsd 2.97350e+02 -8.10181e+01 1.84591e-04 DD step 15644499 load imb.: force 19.1% Step Time Lambda 15644500 312890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29235e+03 1.21555e+04 2.70414e+01 5.34609e+01 -9.13314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47426e+04 -1.52841e+04 -1.25830e+05 3.13225e+04 -9.45073e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 4.58300e+01 1.94283e-04 DD step 15644999 load imb.: force 20.4% Step Time Lambda 15645000 312900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10054e+03 1.21375e+04 2.86938e+01 5.50485e+01 -9.13283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42888e+04 -1.51678e+04 -1.25463e+05 3.12594e+04 -9.42038e+04 Temperature Pressure (bar) Constr. rmsd 2.99011e+02 -8.65346e+01 1.94232e-04 DD step 15645499 load imb.: force 18.9% Step Time Lambda 15645500 312910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16611e+03 1.22480e+04 2.21657e+01 5.68868e+01 -9.17068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44661e+04 -1.52742e+04 -1.25954e+05 3.17117e+04 -9.42421e+04 Temperature Pressure (bar) Constr. rmsd 3.03338e+02 -3.95672e+01 1.83569e-04 DD step 15645999 load imb.: force 18.6% Step Time Lambda 15646000 312920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02588e+03 1.21058e+04 2.81807e+01 9.32532e+01 -9.13446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49457e+04 -1.50824e+04 -1.26120e+05 3.17242e+04 -9.43955e+04 Temperature Pressure (bar) Constr. rmsd 3.03457e+02 -4.26605e+01 1.93240e-04 DD step 15646499 load imb.: force 19.7% Step Time Lambda 15646500 312930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94954e+03 1.22024e+04 4.24388e+01 6.21202e+01 -9.11278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50779e+04 -1.52919e+04 -1.26241e+05 3.15572e+04 -9.46838e+04 Temperature Pressure (bar) Constr. rmsd 3.01860e+02 3.21612e+01 1.90571e-04 DD step 15646999 load imb.: force 21.7% Step Time Lambda 15647000 312940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01344e+03 1.19267e+04 4.93612e+01 4.41442e+01 -9.10296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35544e+04 -1.50706e+04 -1.24621e+05 3.13040e+04 -9.33168e+04 Temperature Pressure (bar) Constr. rmsd 2.99438e+02 -7.99595e+00 1.94324e-04 DD step 15647499 load imb.: force 19.2% Step Time Lambda 15647500 312950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84563e+03 1.23538e+04 2.35938e+01 7.19939e+01 -9.01988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50557e+04 -1.52578e+04 -1.25217e+05 3.15379e+04 -9.36794e+04 Temperature Pressure (bar) Constr. rmsd 3.01676e+02 -8.00912e+01 1.92940e-04 DD step 15647999 load imb.: force 19.0% Step Time Lambda 15648000 312960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91451e+03 1.20594e+04 2.30358e+01 7.48587e+01 -9.10706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44810e+04 -1.51449e+04 -1.25625e+05 3.14644e+04 -9.41603e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 3.96297e+01 1.88935e-04 DD step 15648499 load imb.: force 17.5% Step Time Lambda 15648500 312970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01784e+03 1.23349e+04 3.14081e+01 5.60737e+01 -9.14569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45205e+04 -1.51750e+04 -1.25712e+05 3.15848e+04 -9.41274e+04 Temperature Pressure (bar) Constr. rmsd 3.02124e+02 -1.93214e+01 1.87682e-04 DD step 15648999 load imb.: force 19.0% Step Time Lambda 15649000 312980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88345e+03 1.23914e+04 3.61920e+01 5.32803e+01 -9.09999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52235e+04 -1.53892e+04 -1.26248e+05 3.13163e+04 -9.49320e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 -4.55529e+01 1.92824e-04 DD step 15649499 load imb.: force 20.5% Step Time Lambda 15649500 312990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03908e+03 1.21892e+04 3.21500e+01 7.21919e+01 -9.15717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42611e+04 -1.51747e+04 -1.25675e+05 3.12264e+04 -9.44485e+04 Temperature Pressure (bar) Constr. rmsd 2.98696e+02 -3.98073e+01 1.97823e-04 DD step 15649999 load imb.: force 20.0% Step Time Lambda 15650000 313000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90284e+03 1.21212e+04 3.78773e+01 7.45373e+01 -9.06484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45638e+04 -1.50922e+04 -1.25168e+05 3.12380e+04 -9.39299e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 3.93391e+01 2.02868e-04 DD step 15650499 load imb.: force 21.7% Step Time Lambda 15650500 313010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92372e+03 1.23674e+04 3.40379e+01 5.68923e+01 -9.07740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55614e+04 -1.53615e+04 -1.26315e+05 3.21474e+04 -9.41676e+04 Temperature Pressure (bar) Constr. rmsd 3.07505e+02 6.86013e+01 2.02486e-04 DD step 15650999 load imb.: force 19.8% Step Time Lambda 15651000 313020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24753e+03 1.22211e+04 2.96002e+01 5.47028e+01 -9.08820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46959e+04 -1.53295e+04 -1.25354e+05 3.14495e+04 -9.39050e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 -5.26540e+01 1.93427e-04 DD step 15651499 load imb.: force 22.7% Step Time Lambda 15651500 313030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11610e+03 1.22681e+04 4.16157e+01 4.28576e+01 -9.10936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46874e+04 -1.53242e+04 -1.25636e+05 3.13052e+04 -9.43313e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 4.41231e+01 1.99177e-04 DD step 15651999 load imb.: force 19.3% Step Time Lambda 15652000 313040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22074e+03 1.22205e+04 2.67734e+01 4.64927e+01 -9.10907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49398e+04 -1.53145e+04 -1.25831e+05 3.17039e+04 -9.41267e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 -3.79101e+01 1.98576e-04 DD step 15652499 load imb.: force 23.3% Step Time Lambda 15652500 313050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98095e+03 1.22882e+04 3.91113e+01 5.73230e+01 -9.08611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46918e+04 -1.53084e+04 -1.25496e+05 3.16518e+04 -9.38439e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 -8.00425e+01 2.07601e-04 DD step 15652999 load imb.: force 19.5% Step Time Lambda 15653000 313060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99709e+03 1.21629e+04 3.21900e+01 7.01662e+01 -9.11417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46897e+04 -1.51910e+04 -1.25760e+05 3.14273e+04 -9.43329e+04 Temperature Pressure (bar) Constr. rmsd 3.00617e+02 1.00594e+01 1.87146e-04 DD step 15653499 load imb.: force 17.0% Step Time Lambda 15653500 313070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19493e+03 1.23153e+04 2.70246e+01 6.76224e+01 -9.11415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49904e+04 -1.53315e+04 -1.25858e+05 3.09890e+04 -9.48695e+04 Temperature Pressure (bar) Constr. rmsd 2.96425e+02 -5.64274e+01 1.93463e-04 DD step 15653999 load imb.: force 20.2% Step Time Lambda 15654000 313080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26354e+03 1.23649e+04 2.06921e+01 3.11786e+01 -9.13911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47837e+04 -1.52257e+04 -1.25720e+05 3.12074e+04 -9.45128e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 3.43032e+00 1.87451e-04 DD step 15654499 load imb.: force 22.0% Step Time Lambda 15654500 313090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08284e+03 1.21512e+04 3.88521e+01 5.99948e+01 -9.10953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49416e+04 -1.53135e+04 -1.26017e+05 3.15894e+04 -9.44281e+04 Temperature Pressure (bar) Constr. rmsd 3.02168e+02 1.02039e+02 1.94515e-04 DD step 15654999 load imb.: force 22.5% Step Time Lambda 15655000 313100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14660e+03 1.19464e+04 2.96656e+01 5.63339e+01 -9.04293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46864e+04 -1.52621e+04 -1.25199e+05 3.12929e+04 -9.39060e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 1.59543e+01 1.94791e-04 DD step 15655499 load imb.: force 20.4% Step Time Lambda 15655500 313110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01101e+03 1.23115e+04 1.69230e+01 3.98604e+01 -9.13424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47826e+04 -1.52112e+04 -1.25957e+05 3.12709e+04 -9.46860e+04 Temperature Pressure (bar) Constr. rmsd 2.99121e+02 -2.71871e+01 1.95647e-04 DD step 15655999 load imb.: force 20.4% Step Time Lambda 15656000 313120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84544e+03 1.24248e+04 2.09356e+01 5.07801e+01 -9.05013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51338e+04 -1.53260e+04 -1.25619e+05 3.06698e+04 -9.49493e+04 Temperature Pressure (bar) Constr. rmsd 2.93371e+02 -7.87663e+01 1.94068e-04 DD step 15656499 load imb.: force 21.5% Step Time Lambda 15656500 313130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18122e+03 1.21075e+04 2.89008e+01 3.82371e+01 -9.10569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49859e+04 -1.52960e+04 -1.25983e+05 3.10263e+04 -9.49567e+04 Temperature Pressure (bar) Constr. rmsd 2.96782e+02 5.15373e+01 1.86759e-04 DD step 15656999 load imb.: force 18.7% Step Time Lambda 15657000 313140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10492e+03 1.21214e+04 3.59086e+01 5.26295e+01 -9.09389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46508e+04 -1.51361e+04 -1.25411e+05 3.12562e+04 -9.41548e+04 Temperature Pressure (bar) Constr. rmsd 2.98980e+02 3.51048e+01 1.98686e-04 DD step 15657499 load imb.: force 19.9% Step Time Lambda 15657500 313150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19227e+03 1.22418e+04 3.67756e+01 7.50769e+01 -9.08792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.53060e+04 -1.25531e+05 3.12927e+04 -9.42386e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 1.03289e+02 1.99540e-04 DD step 15657999 load imb.: force 18.4% Step Time Lambda 15658000 313160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04895e+03 1.21913e+04 2.21595e+01 5.36707e+01 -9.12984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50707e+04 -1.53178e+04 -1.26371e+05 3.12275e+04 -9.51435e+04 Temperature Pressure (bar) Constr. rmsd 2.98706e+02 6.73272e+01 1.97327e-04 DD step 15658499 load imb.: force 21.5% Step Time Lambda 15658500 313170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04044e+03 1.22472e+04 4.35757e+01 5.74961e+01 -9.07652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51175e+04 -1.54249e+04 -1.25919e+05 3.10502e+04 -9.48687e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 -8.33165e+01 1.90239e-04 DD step 15658999 load imb.: force 24.2% Step Time Lambda 15659000 313180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00849e+03 1.24288e+04 2.40277e+01 6.53542e+01 -9.07682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51507e+04 -1.54007e+04 -1.25793e+05 3.10415e+04 -9.47514e+04 Temperature Pressure (bar) Constr. rmsd 2.96927e+02 -5.17859e+01 1.97498e-04 DD step 15659499 load imb.: force 19.8% Step Time Lambda 15659500 313190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96314e+03 1.22926e+04 2.35599e+01 7.40356e+01 -9.08898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56519e+04 -1.53285e+04 -1.26517e+05 3.08432e+04 -9.56737e+04 Temperature Pressure (bar) Constr. rmsd 2.95030e+02 6.17882e+01 1.88136e-04 DD step 15659999 load imb.: force 22.1% Step Time Lambda 15660000 313200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17624e+03 1.23077e+04 1.18480e+01 4.36165e+01 -9.09536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51821e+04 -1.54079e+04 -1.26004e+05 3.13469e+04 -9.46574e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 -5.02610e+00 1.97124e-04 DD step 15660499 load imb.: force 18.9% Step Time Lambda 15660500 313210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98430e+03 1.21646e+04 1.86048e+01 7.80983e+01 -9.04895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52064e+04 -1.53490e+04 -1.25799e+05 3.10817e+04 -9.47175e+04 Temperature Pressure (bar) Constr. rmsd 2.97312e+02 8.14248e+01 1.83690e-04 DD step 15660999 load imb.: force 17.6% Step Time Lambda 15661000 313220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12237e+03 1.19888e+04 3.49322e+01 5.18074e+01 -9.13480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40768e+04 -1.51693e+04 -1.25396e+05 3.14871e+04 -9.39090e+04 Temperature Pressure (bar) Constr. rmsd 3.01190e+02 3.38943e+01 1.93033e-04 DD step 15661499 load imb.: force 20.2% Step Time Lambda 15661500 313230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03025e+03 1.21535e+04 2.76181e+01 6.05506e+01 -9.07737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43963e+04 -1.52058e+04 -1.25104e+05 3.12892e+04 -9.38146e+04 Temperature Pressure (bar) Constr. rmsd 2.99297e+02 3.96766e+01 1.89301e-04 DD step 15661999 load imb.: force 18.2% Step Time Lambda 15662000 313240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18720e+03 1.23280e+04 2.49829e+01 6.02609e+01 -9.13334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49474e+04 -1.53437e+04 -1.26024e+05 3.17085e+04 -9.43156e+04 Temperature Pressure (bar) Constr. rmsd 3.03307e+02 7.36442e+00 2.04141e-04 DD step 15662499 load imb.: force 16.8% Step Time Lambda 15662500 313250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26414e+03 1.22353e+04 2.00240e+01 6.36574e+01 -9.07669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45690e+04 -1.53703e+04 -1.25123e+05 3.12853e+04 -9.38378e+04 Temperature Pressure (bar) Constr. rmsd 2.99260e+02 -1.90383e+01 1.79781e-04 DD step 15662999 load imb.: force 20.2% Step Time Lambda 15663000 313260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17117e+03 1.24136e+04 3.11573e+01 5.97061e+01 -9.14083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46733e+04 -1.53742e+04 -1.25780e+05 3.16333e+04 -9.41468e+04 Temperature Pressure (bar) Constr. rmsd 3.02588e+02 3.15339e+00 2.03191e-04 DD step 15663499 load imb.: force 21.7% Step Time Lambda 15663500 313270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06068e+03 1.22716e+04 3.90545e+01 3.74413e+01 -9.10572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49686e+04 -1.52488e+04 -1.25866e+05 3.12645e+04 -9.46013e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 -7.66961e+01 2.01612e-04 DD step 15663999 load imb.: force 19.0% Step Time Lambda 15664000 313280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16394e+03 1.21924e+04 2.31700e+01 7.73445e+01 -9.12831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46598e+04 -1.52642e+04 -1.25750e+05 3.14646e+04 -9.42856e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 -7.42240e+01 1.93683e-04 DD step 15664499 load imb.: force 18.8% Step Time Lambda 15664500 313290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99201e+03 1.22978e+04 2.74794e+01 4.35798e+01 -9.13377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47993e+04 -1.53182e+04 -1.26094e+05 3.09073e+04 -9.51870e+04 Temperature Pressure (bar) Constr. rmsd 2.95644e+02 -5.45123e+01 1.89322e-04 DD step 15664999 load imb.: force 17.2% Step Time Lambda 15665000 313300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15958e+03 1.22134e+04 3.67269e+01 6.59455e+01 -9.14213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45291e+04 -1.52033e+04 -1.25678e+05 3.16400e+04 -9.40379e+04 Temperature Pressure (bar) Constr. rmsd 3.02652e+02 -6.60977e+01 2.11792e-04 DD step 15665499 load imb.: force 17.8% Step Time Lambda 15665500 313310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46730e+03 1.22034e+04 2.21279e+01 7.04844e+01 -9.14763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51442e+04 -1.53429e+04 -1.26200e+05 3.20931e+04 -9.41069e+04 Temperature Pressure (bar) Constr. rmsd 3.06986e+02 -2.26027e+01 2.04425e-04 DD step 15665999 load imb.: force 18.1% Step Time Lambda 15666000 313320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00661e+03 1.21736e+04 2.45998e+01 4.19603e+01 -9.14242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50460e+04 -1.53226e+04 -1.26546e+05 3.14153e+04 -9.51307e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 7.99978e+01 1.96498e-04 DD step 15666499 load imb.: force 18.3% Step Time Lambda 15666500 313330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05667e+03 1.22141e+04 3.81942e+01 5.93163e+01 -9.07916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45832e+04 -1.51306e+04 -1.25137e+05 3.11678e+04 -9.39693e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 -9.93163e+00 1.98377e-04 DD step 15666999 load imb.: force 21.8% Step Time Lambda 15667000 313340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19916e+03 1.21861e+04 3.31070e+01 5.65431e+01 -9.11752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48048e+04 -1.52113e+04 -1.25716e+05 3.11637e+04 -9.45527e+04 Temperature Pressure (bar) Constr. rmsd 2.98096e+02 -3.89330e+01 1.96254e-04 DD step 15667499 load imb.: force 19.9% Step Time Lambda 15667500 313350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20841e+03 1.23995e+04 2.53534e+01 6.53453e+01 -9.14845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48700e+04 -1.53967e+04 -1.26053e+05 3.08296e+04 -9.52229e+04 Temperature Pressure (bar) Constr. rmsd 2.94900e+02 9.88310e+01 1.99363e-04 DD step 15667999 load imb.: force 17.5% Step Time Lambda 15668000 313360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05424e+03 1.22538e+04 2.74361e+01 8.99841e+01 -9.09852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47361e+04 -1.53179e+04 -1.25614e+05 3.14267e+04 -9.41871e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 -3.05806e+01 1.89921e-04 DD step 15668499 load imb.: force 17.8% Step Time Lambda 15668500 313370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92863e+03 1.25261e+04 4.57822e+01 5.82762e+01 -9.11941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50382e+04 -1.52410e+04 -1.25915e+05 3.12173e+04 -9.46973e+04 Temperature Pressure (bar) Constr. rmsd 2.98609e+02 3.43819e+00 1.88695e-04 DD step 15668999 load imb.: force 20.9% Step Time Lambda 15669000 313380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02598e+03 1.21153e+04 3.32949e+01 6.62920e+01 -9.12334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46143e+04 -1.50829e+04 -1.25690e+05 3.13929e+04 -9.42969e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 1.50540e+01 1.91455e-04 DD step 15669499 load imb.: force 25.9% Step Time Lambda 15669500 313390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03432e+03 1.25177e+04 3.24443e+01 6.18536e+01 -9.13778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52059e+04 -1.52880e+04 -1.26225e+05 3.15886e+04 -9.46367e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 -2.66854e+01 2.00289e-04 DD step 15669999 load imb.: force 21.1% Step Time Lambda 15670000 313400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25523e+03 1.22044e+04 5.35227e+01 6.67113e+01 -9.05508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48396e+04 -1.53392e+04 -1.25150e+05 3.14314e+04 -9.37184e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 2.93052e+00 2.06756e-04 DD step 15670499 load imb.: force 17.3% Step Time Lambda 15670500 313410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29731e+03 1.22030e+04 3.15762e+01 6.19393e+01 -9.12612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44650e+04 -1.52969e+04 -1.25429e+05 3.12054e+04 -9.42240e+04 Temperature Pressure (bar) Constr. rmsd 2.98495e+02 -5.38054e+01 1.90113e-04 DD step 15670999 load imb.: force 22.2% Step Time Lambda 15671000 313420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02538e+03 1.22207e+04 2.63154e+01 5.79825e+01 -9.09510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44553e+04 -1.50976e+04 -1.25174e+05 3.17075e+04 -9.34660e+04 Temperature Pressure (bar) Constr. rmsd 3.03298e+02 3.74507e+00 1.97640e-04 DD step 15671499 load imb.: force 22.5% Step Time Lambda 15671500 313430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21090e+03 1.20542e+04 3.68868e+01 6.03291e+01 -9.11438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42105e+04 -1.51571e+04 -1.25149e+05 3.15239e+04 -9.36250e+04 Temperature Pressure (bar) Constr. rmsd 3.01542e+02 3.82063e+01 2.02919e-04 DD step 15671999 load imb.: force 18.7% Step Time Lambda 15672000 313440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08218e+03 1.22867e+04 3.88847e+01 5.38261e+01 -9.09594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43568e+04 -1.51971e+04 -1.25052e+05 3.12796e+04 -9.37722e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 -1.60960e+01 1.94980e-04 DD step 15672499 load imb.: force 19.4% Step Time Lambda 15672500 313450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03283e+03 1.24236e+04 3.62916e+01 6.33731e+01 -9.08152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54386e+04 -1.52539e+04 -1.25952e+05 3.11281e+04 -9.48235e+04 Temperature Pressure (bar) Constr. rmsd 2.97755e+02 2.37369e+00 1.95192e-04 DD step 15672999 load imb.: force 21.1% Step Time Lambda 15673000 313460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96052e+03 1.22004e+04 2.94766e+01 4.98605e+01 -9.08612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50827e+04 -1.52141e+04 -1.25918e+05 3.10426e+04 -9.48751e+04 Temperature Pressure (bar) Constr. rmsd 2.96938e+02 5.38606e+01 2.07687e-04 DD step 15673499 load imb.: force 25.4% Step Time Lambda 15673500 313470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17959e+03 1.22536e+04 2.85896e+01 8.98410e+01 -9.10386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49752e+04 -1.53676e+04 -1.25830e+05 3.15930e+04 -9.42368e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 5.62272e+01 1.98292e-04 DD step 15673999 load imb.: force 20.4% Step Time Lambda 15674000 313480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07955e+03 1.22096e+04 2.82806e+01 8.48534e+01 -9.14326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44590e+04 -1.52897e+04 -1.25779e+05 3.16976e+04 -9.40814e+04 Temperature Pressure (bar) Constr. rmsd 3.03203e+02 1.04729e+02 1.92879e-04 DD step 15674499 load imb.: force 24.3% Step Time Lambda 15674500 313490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28333e+03 1.20944e+04 2.07865e+01 8.43208e+01 -9.17781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45815e+04 -1.52377e+04 -1.26115e+05 3.14106e+04 -9.47040e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 8.94614e+01 1.98963e-04 DD step 15674999 load imb.: force 17.9% Step Time Lambda 15675000 313500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08267e+03 1.24904e+04 2.91905e+01 5.20255e+01 -9.10798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47696e+04 -1.53597e+04 -1.25555e+05 3.15589e+04 -9.39959e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 -1.94602e+01 2.14300e-04 DD step 15675499 load imb.: force 18.9% Step Time Lambda 15675500 313510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03423e+03 1.20810e+04 3.02134e+01 5.75659e+01 -9.07897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42049e+04 -1.50316e+04 -1.24823e+05 3.12965e+04 -9.35267e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 -8.46367e+01 1.96879e-04 DD step 15675999 load imb.: force 22.7% Step Time Lambda 15676000 313520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93396e+03 1.24732e+04 2.61595e+01 6.22486e+01 -9.11074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48222e+04 -1.54250e+04 -1.25859e+05 3.07719e+04 -9.50871e+04 Temperature Pressure (bar) Constr. rmsd 2.94349e+02 -9.01477e+01 1.86191e-04 DD step 15676499 load imb.: force 20.8% Step Time Lambda 15676500 313530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07067e+03 1.24336e+04 2.67212e+01 7.73987e+01 -9.03890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52766e+04 -1.54134e+04 -1.25470e+05 3.13621e+04 -9.41084e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 4.68256e+01 1.93972e-04 DD step 15676999 load imb.: force 22.3% Step Time Lambda 15677000 313540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11490e+03 1.24939e+04 3.14508e+01 4.72850e+01 -9.13013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51354e+04 -1.53907e+04 -1.26140e+05 3.15088e+04 -9.46310e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 7.26525e+01 1.96693e-04 DD step 15677499 load imb.: force 17.8% Step Time Lambda 15677500 313550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98602e+03 1.23404e+04 3.17983e+01 7.05126e+01 -9.11696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53695e+04 -1.52983e+04 -1.26409e+05 3.16580e+04 -9.47508e+04 Temperature Pressure (bar) Constr. rmsd 3.02824e+02 -1.18114e+01 1.96534e-04 DD step 15677999 load imb.: force 23.7% Step Time Lambda 15678000 313560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91775e+03 1.22574e+04 4.51605e+01 7.29639e+01 -9.12915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50239e+04 -1.52613e+04 -1.26283e+05 3.13429e+04 -9.49406e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 1.63538e+01 1.89981e-04 DD step 15678499 load imb.: force 18.5% Step Time Lambda 15678500 313570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00142e+03 1.23074e+04 2.95083e+01 5.12053e+01 -9.12404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48656e+04 -1.52216e+04 -1.25938e+05 3.12310e+04 -9.47071e+04 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 -2.37757e+01 1.94166e-04 DD step 15678999 load imb.: force 20.2% Step Time Lambda 15679000 313580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99526e+03 1.20505e+04 3.78892e+01 6.19034e+01 -9.11229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44674e+04 -1.51747e+04 -1.25619e+05 3.18257e+04 -9.37937e+04 Temperature Pressure (bar) Constr. rmsd 3.04428e+02 8.18548e+00 1.97240e-04 DD step 15679499 load imb.: force 18.0% Step Time Lambda 15679500 313590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82678e+03 1.20782e+04 2.53724e+01 5.50725e+01 -9.11193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42752e+04 -1.50639e+04 -1.25473e+05 3.13622e+04 -9.41108e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 4.87519e+00 2.06750e-04 DD step 15679999 load imb.: force 22.2% Step Time Lambda 15680000 313600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28391e+03 1.22320e+04 1.87278e+01 5.69714e+01 -9.12724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50165e+04 -1.53020e+04 -1.25999e+05 3.13702e+04 -9.46291e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 9.38373e+01 1.96505e-04 DD step 15680499 load imb.: force 21.9% Step Time Lambda 15680500 313610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10080e+03 1.23351e+04 2.90580e+01 7.04571e+01 -9.16548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44871e+04 -1.52228e+04 -1.25829e+05 3.19133e+04 -9.39160e+04 Temperature Pressure (bar) Constr. rmsd 3.05266e+02 -4.03142e+01 2.03400e-04 DD step 15680999 load imb.: force 22.1% Step Time Lambda 15681000 313620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81701e+03 1.21464e+04 3.63394e+01 6.42773e+01 -9.09024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43898e+04 -1.52264e+04 -1.25454e+05 3.13980e+04 -9.40565e+04 Temperature Pressure (bar) Constr. rmsd 3.00337e+02 5.53033e+01 1.93310e-04 DD step 15681499 load imb.: force 17.9% Step Time Lambda 15681500 313630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05600e+03 1.22160e+04 4.11234e+01 6.89146e+01 -9.10619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42676e+04 -1.52135e+04 -1.25161e+05 3.12218e+04 -9.39392e+04 Temperature Pressure (bar) Constr. rmsd 2.98652e+02 -4.04721e+00 2.02573e-04 DD step 15681999 load imb.: force 18.6% Step Time Lambda 15682000 313640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02192e+03 1.22513e+04 4.01091e+01 7.08979e+01 -9.10917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49531e+04 -1.51435e+04 -1.25804e+05 3.13522e+04 -9.44519e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 1.44456e+02 2.01278e-04 DD step 15682499 load imb.: force 17.3% Step Time Lambda 15682500 313650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00296e+03 1.21663e+04 2.71535e+01 5.95104e+01 -9.11608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48417e+04 -1.52211e+04 -1.25968e+05 3.12846e+04 -9.46831e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 3.81276e+01 1.95301e-04 DD step 15682999 load imb.: force 20.5% Step Time Lambda 15683000 313660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13756e+03 1.24531e+04 3.29145e+01 5.96656e+01 -9.14229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47281e+04 -1.52545e+04 -1.25722e+05 3.09971e+04 -9.47251e+04 Temperature Pressure (bar) Constr. rmsd 2.96502e+02 3.19985e+01 1.91364e-04 DD step 15683499 load imb.: force 19.9% Step Time Lambda 15683500 313670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15932e+03 1.21436e+04 2.23979e+01 9.11948e+01 -9.06354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51667e+04 -1.52717e+04 -1.25657e+05 3.08944e+04 -9.47627e+04 Temperature Pressure (bar) Constr. rmsd 2.95520e+02 1.88806e+01 1.86357e-04 DD step 15683999 load imb.: force 19.4% Step Time Lambda 15684000 313680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00749e+03 1.21120e+04 2.83761e+01 6.25471e+01 -9.11495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49484e+04 -1.50405e+04 -1.25928e+05 3.13851e+04 -9.45428e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 5.58547e+01 2.00669e-04 DD step 15684499 load imb.: force 17.7% Step Time Lambda 15684500 313690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06002e+03 1.23927e+04 2.99219e+01 7.25752e+01 -9.07976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49559e+04 -1.52474e+04 -1.25446e+05 3.16898e+04 -9.37560e+04 Temperature Pressure (bar) Constr. rmsd 3.03128e+02 2.15280e+01 1.96781e-04 DD step 15684999 load imb.: force 18.8% Step Time Lambda 15685000 313700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13430e+03 1.22515e+04 1.85144e+01 6.28330e+01 -9.11609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49637e+04 -1.53247e+04 -1.25982e+05 3.11860e+04 -9.47962e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 -5.24654e+01 1.95213e-04 DD step 15685499 load imb.: force 20.7% Step Time Lambda 15685500 313710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93392e+03 1.22015e+04 2.24187e+01 7.79471e+01 -9.17832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42562e+04 -1.52202e+04 -1.26024e+05 3.15295e+04 -9.44943e+04 Temperature Pressure (bar) Constr. rmsd 3.01595e+02 -7.87590e+01 1.93384e-04 DD step 15685999 load imb.: force 18.1% Step Time Lambda 15686000 313720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03323e+03 1.23661e+04 4.55608e+01 8.48230e+01 -9.10447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52797e+04 -1.52983e+04 -1.26093e+05 3.12503e+04 -9.48427e+04 Temperature Pressure (bar) Constr. rmsd 2.98924e+02 7.16535e+01 1.93504e-04 DD step 15686499 load imb.: force 22.8% Step Time Lambda 15686500 313730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20415e+03 1.20605e+04 2.44540e+01 5.72946e+01 -9.10917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42933e+04 -1.51864e+04 -1.25225e+05 3.15762e+04 -9.36488e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 5.55079e+01 1.92533e-04 DD step 15686999 load imb.: force 17.3% Step Time Lambda 15687000 313740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97225e+03 1.19805e+04 4.36228e+01 6.59785e+01 -9.15337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45603e+04 -1.50958e+04 -1.26127e+05 3.16987e+04 -9.44288e+04 Temperature Pressure (bar) Constr. rmsd 3.03213e+02 1.28777e+00 1.95008e-04 DD step 15687499 load imb.: force 16.8% Step Time Lambda 15687500 313750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15371e+03 1.22288e+04 3.29559e+01 4.64897e+01 -9.13110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54458e+04 -1.52688e+04 -1.26564e+05 3.13670e+04 -9.51967e+04 Temperature Pressure (bar) Constr. rmsd 3.00040e+02 5.45774e+00 1.93516e-04 DD step 15687999 load imb.: force 21.3% Step Time Lambda 15688000 313760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85254e+03 1.23230e+04 1.76736e+01 4.86690e+01 -9.14214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47724e+04 -1.52991e+04 -1.26251e+05 3.10484e+04 -9.52026e+04 Temperature Pressure (bar) Constr. rmsd 2.96993e+02 -4.70331e+01 2.03646e-04 DD step 15688499 load imb.: force 19.2% Step Time Lambda 15688500 313770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06534e+03 1.22009e+04 2.75683e+01 7.37250e+01 -9.10753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44799e+04 -1.52092e+04 -1.25397e+05 3.16205e+04 -9.37763e+04 Temperature Pressure (bar) Constr. rmsd 3.02466e+02 -5.81793e+01 1.98635e-04 DD step 15688999 load imb.: force 18.7% Step Time Lambda 15689000 313780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20089e+03 1.22791e+04 3.84976e+01 5.19622e+01 -9.10435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49067e+04 -1.52680e+04 -1.25648e+05 3.13725e+04 -9.42753e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 3.09663e+01 1.96596e-04 DD step 15689499 load imb.: force 18.8% Step Time Lambda 15689500 313790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05855e+03 1.22138e+04 3.17109e+01 6.81135e+01 -9.12325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45884e+04 -1.52447e+04 -1.25693e+05 3.18754e+04 -9.38180e+04 Temperature Pressure (bar) Constr. rmsd 3.04904e+02 1.19980e+02 1.96425e-04 DD step 15689999 load imb.: force 19.9% Step Time Lambda 15690000 313800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14629e+03 1.23533e+04 2.62275e+01 6.16655e+01 -9.13313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48984e+04 -1.53891e+04 -1.26031e+05 3.18828e+04 -9.41484e+04 Temperature Pressure (bar) Constr. rmsd 3.04975e+02 6.06341e+00 2.05075e-04 DD step 15690499 load imb.: force 20.2% Step Time Lambda 15690500 313810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01596e+03 1.23160e+04 1.84811e+01 7.49534e+01 -9.09058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47391e+04 -1.53004e+04 -1.25520e+05 3.12562e+04 -9.42637e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 3.21068e+01 1.90085e-04 DD step 15690999 load imb.: force 22.0% Step Time Lambda 15691000 313820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95330e+03 1.21168e+04 3.48366e+01 7.70430e+01 -9.06430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42932e+04 -1.51446e+04 -1.24899e+05 3.11564e+04 -9.37423e+04 Temperature Pressure (bar) Constr. rmsd 2.98026e+02 6.25278e+01 2.04059e-04 DD step 15691499 load imb.: force 20.9% Step Time Lambda 15691500 313830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96309e+03 1.21839e+04 2.79063e+01 6.85015e+01 -9.07713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49177e+04 -1.52852e+04 -1.25731e+05 3.17289e+04 -9.40019e+04 Temperature Pressure (bar) Constr. rmsd 3.03502e+02 -8.45025e+00 2.05934e-04 DD step 15691999 load imb.: force 17.9% Step Time Lambda 15692000 313840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30854e+03 1.23122e+04 2.87971e+01 7.64382e+01 -9.21752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42869e+04 -1.53228e+04 -1.26059e+05 3.15551e+04 -9.45039e+04 Temperature Pressure (bar) Constr. rmsd 3.01840e+02 -5.40088e+00 2.01951e-04 DD step 15692499 load imb.: force 20.9% Step Time Lambda 15692500 313850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15859e+03 1.22476e+04 4.55094e+01 6.23651e+01 -9.08804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45408e+04 -1.53819e+04 -1.25289e+05 3.12560e+04 -9.40329e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 -1.05344e+01 1.89779e-04 DD step 15692999 load imb.: force 23.3% Step Time Lambda 15693000 313860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08827e+03 1.21297e+04 2.08065e+01 4.81210e+01 -9.14264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47389e+04 -1.53873e+04 -1.26266e+05 3.10275e+04 -9.52381e+04 Temperature Pressure (bar) Constr. rmsd 2.96793e+02 -1.49766e+02 1.97226e-04 DD step 15693499 load imb.: force 23.9% Step Time Lambda 15693500 313870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90348e+03 1.22452e+04 2.35727e+01 5.49617e+01 -9.13146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48436e+04 -1.51838e+04 -1.26115e+05 3.09859e+04 -9.51289e+04 Temperature Pressure (bar) Constr. rmsd 2.96395e+02 2.62782e+01 2.00400e-04 DD step 15693999 load imb.: force 21.8% Step Time Lambda 15694000 313880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89519e+03 1.23596e+04 2.67662e+01 6.28229e+01 -9.07580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52747e+04 -1.51753e+04 -1.25864e+05 3.16053e+04 -9.42583e+04 Temperature Pressure (bar) Constr. rmsd 3.02320e+02 3.68498e+01 1.97656e-04 DD step 15694499 load imb.: force 22.9% Step Time Lambda 15694500 313890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06215e+03 1.24011e+04 2.19239e+01 5.86582e+01 -9.13427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49736e+04 -1.52657e+04 -1.26038e+05 3.15207e+04 -9.45174e+04 Temperature Pressure (bar) Constr. rmsd 3.01511e+02 3.92726e+01 2.13922e-04 DD step 15694999 load imb.: force 18.1% Step Time Lambda 15695000 313900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08098e+03 1.23016e+04 3.70099e+01 7.15141e+01 -9.03862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52738e+04 -1.54228e+04 -1.25592e+05 3.13714e+04 -9.42202e+04 Temperature Pressure (bar) Constr. rmsd 3.00083e+02 -2.88872e+01 1.96848e-04 DD step 15695499 load imb.: force 17.0% Step Time Lambda 15695500 313910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03283e+03 1.23095e+04 2.42042e+01 5.41278e+01 -9.17039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46575e+04 -1.53428e+04 -1.26284e+05 3.11395e+04 -9.51440e+04 Temperature Pressure (bar) Constr. rmsd 2.97864e+02 -2.21377e+01 1.89220e-04 DD step 15695999 load imb.: force 19.8% Step Time Lambda 15696000 313920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98385e+03 1.22598e+04 3.19876e+01 7.29063e+01 -9.14202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49144e+04 -1.51446e+04 -1.26131e+05 3.10569e+04 -9.50737e+04 Temperature Pressure (bar) Constr. rmsd 2.97074e+02 -1.95702e+01 1.96190e-04 DD step 15696499 load imb.: force 17.8% Step Time Lambda 15696500 313930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94459e+03 1.22219e+04 3.42382e+01 8.92526e+01 -9.08974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52270e+04 -1.51772e+04 -1.26012e+05 3.16495e+04 -9.43621e+04 Temperature Pressure (bar) Constr. rmsd 3.02743e+02 -5.69795e+01 1.89903e-04 DD step 15696999 load imb.: force 20.9% Step Time Lambda 15697000 313940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07425e+03 1.21985e+04 2.75467e+01 8.17178e+01 -9.11523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48594e+04 -1.52593e+04 -1.25889e+05 3.11325e+04 -9.47565e+04 Temperature Pressure (bar) Constr. rmsd 2.97798e+02 2.12271e+01 1.95387e-04 DD step 15697499 load imb.: force 22.8% Step Time Lambda 15697500 313950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24768e+03 1.21077e+04 2.35085e+01 6.08788e+01 -9.13197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41285e+04 -1.53685e+04 -1.25377e+05 3.07755e+04 -9.46015e+04 Temperature Pressure (bar) Constr. rmsd 2.94382e+02 -3.86760e+01 1.84189e-04 DD step 15697999 load imb.: force 21.6% Step Time Lambda 15698000 313960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16714e+03 1.23415e+04 2.75910e+01 6.43613e+01 -9.11468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53664e+04 -1.54179e+04 -1.26331e+05 3.15154e+04 -9.48152e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 -1.90142e+00 1.96383e-04 DD step 15698499 load imb.: force 21.0% Step Time Lambda 15698500 313970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25896e+03 1.22533e+04 1.95851e+01 5.89082e+01 -9.08999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48984e+04 -1.53981e+04 -1.25606e+05 3.12550e+04 -9.43507e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 -4.55433e+01 1.96282e-04 DD step 15698999 load imb.: force 20.4% Step Time Lambda 15699000 313980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06384e+03 1.22075e+04 3.37579e+01 7.12593e+01 -9.11255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42923e+04 -1.52121e+04 -1.25253e+05 3.15492e+04 -9.37043e+04 Temperature Pressure (bar) Constr. rmsd 3.01783e+02 -1.26952e+02 1.89564e-04 DD step 15699499 load imb.: force 22.6% Step Time Lambda 15699500 313990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92381e+03 1.22656e+04 1.59622e+01 7.74874e+01 -9.07709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47619e+04 -1.50762e+04 -1.25326e+05 3.13348e+04 -9.39914e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 2.11208e+01 1.89553e-04 DD step 15699999 load imb.: force 20.0% Step Time Lambda 15700000 314000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94314e+03 1.21691e+04 1.94912e+01 7.22651e+01 -9.15687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48151e+04 -1.50860e+04 -1.26266e+05 3.17313e+04 -9.45346e+04 Temperature Pressure (bar) Constr. rmsd 3.03525e+02 2.96553e-01 1.91918e-04 DD step 15700499 load imb.: force 21.4% Step Time Lambda 15700500 314010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00409e+03 1.21036e+04 3.82544e+01 6.42059e+01 -9.14085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42208e+04 -1.51292e+04 -1.25548e+05 3.12118e+04 -9.43365e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 -3.36409e+01 1.93249e-04 DD step 15700999 load imb.: force 18.2% Step Time Lambda 15701000 314020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11433e+03 1.23869e+04 3.65973e+01 6.98984e+01 -9.12723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55770e+04 -1.53092e+04 -1.26551e+05 3.17177e+04 -9.48330e+04 Temperature Pressure (bar) Constr. rmsd 3.03395e+02 8.27193e+01 1.84699e-04 DD step 15701499 load imb.: force 19.1% Step Time Lambda 15701500 314030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18837e+03 1.22306e+04 2.42569e+01 6.82760e+01 -9.11108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46193e+04 -1.53101e+04 -1.25529e+05 3.13459e+04 -9.41826e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 -3.60523e+01 1.93581e-04 DD step 15701999 load imb.: force 18.1% Step Time Lambda 15702000 314040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98209e+03 1.24107e+04 2.72303e+01 8.08280e+01 -9.10479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49186e+04 -1.52720e+04 -1.25738e+05 3.12235e+04 -9.45142e+04 Temperature Pressure (bar) Constr. rmsd 2.98668e+02 6.15904e+01 2.00115e-04 DD step 15702499 load imb.: force 21.5% Step Time Lambda 15702500 314050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09681e+03 1.23069e+04 2.97729e+01 7.21008e+01 -9.11542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43968e+04 -1.52135e+04 -1.25259e+05 3.11717e+04 -9.40874e+04 Temperature Pressure (bar) Constr. rmsd 2.98172e+02 4.13804e+01 1.98521e-04 DD step 15702999 load imb.: force 19.8% Step Time Lambda 15703000 314060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09509e+03 1.25107e+04 2.13490e+01 7.67010e+01 -9.09622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48192e+04 -1.53728e+04 -1.25450e+05 3.08440e+04 -9.46063e+04 Temperature Pressure (bar) Constr. rmsd 2.95038e+02 -7.18502e+01 1.93705e-04 DD step 15703499 load imb.: force 19.4% Step Time Lambda 15703500 314070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20061e+03 1.23659e+04 2.72565e+01 6.47367e+01 -9.08465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53196e+04 -1.53759e+04 -1.25884e+05 3.19065e+04 -9.39770e+04 Temperature Pressure (bar) Constr. rmsd 3.05201e+02 -4.67864e+01 1.87476e-04 DD step 15703999 load imb.: force 20.8% Step Time Lambda 15704000 314080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09609e+03 1.23021e+04 2.03919e+01 4.71557e+01 -9.12209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45906e+04 -1.52391e+04 -1.25585e+05 3.12197e+04 -9.43651e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 1.08264e+02 1.91843e-04 DD step 15704499 load imb.: force 16.8% Step Time Lambda 15704500 314090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03791e+03 1.21101e+04 2.33928e+01 5.83476e+01 -9.04219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50932e+04 -1.52238e+04 -1.25509e+05 3.16681e+04 -9.38412e+04 Temperature Pressure (bar) Constr. rmsd 3.02920e+02 -1.22151e+01 1.97114e-04 DD step 15704999 load imb.: force 24.2% Step Time Lambda 15705000 314100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97804e+03 1.20597e+04 3.13284e+01 7.77644e+01 -9.12011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40160e+04 -1.51044e+04 -1.25175e+05 3.15431e+04 -9.36315e+04 Temperature Pressure (bar) Constr. rmsd 3.01725e+02 -1.84953e+01 1.85730e-04 DD step 15705499 load imb.: force 19.4% Step Time Lambda 15705500 314110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09629e+03 1.22384e+04 2.68129e+01 6.91603e+01 -8.97581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54181e+04 -1.53777e+04 -1.25123e+05 3.10628e+04 -9.40605e+04 Temperature Pressure (bar) Constr. rmsd 2.97131e+02 -1.09717e+01 1.94233e-04 DD step 15705999 load imb.: force 19.3% Step Time Lambda 15706000 314120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98489e+03 1.21562e+04 2.47668e+01 5.82313e+01 -9.12900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47925e+04 -1.51996e+04 -1.26058e+05 3.16871e+04 -9.43709e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 -4.52775e+01 1.94583e-04 DD step 15706499 load imb.: force 21.3% Step Time Lambda 15706500 314130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95740e+03 1.24779e+04 2.26360e+01 6.80887e+01 -9.10968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52656e+04 -1.52015e+04 -1.26038e+05 3.16021e+04 -9.44358e+04 Temperature Pressure (bar) Constr. rmsd 3.02290e+02 -1.68205e+01 2.02459e-04 DD step 15706999 load imb.: force 20.1% Step Time Lambda 15707000 314140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11912e+03 1.22329e+04 4.26253e+01 4.23391e+01 -9.12642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47137e+04 -1.52785e+04 -1.25819e+05 3.11629e+04 -9.46565e+04 Temperature Pressure (bar) Constr. rmsd 2.98088e+02 -1.77856e+01 2.02866e-04 DD step 15707499 load imb.: force 19.0% Step Time Lambda 15707500 314150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91617e+03 1.19764e+04 3.08191e+01 7.30937e+01 -9.12798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41825e+04 -1.50908e+04 -1.25557e+05 3.18572e+04 -9.36994e+04 Temperature Pressure (bar) Constr. rmsd 3.04730e+02 8.57124e+01 1.91388e-04 DD step 15707999 load imb.: force 18.5% Step Time Lambda 15708000 314160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07103e+03 1.21455e+04 3.30365e+01 6.74991e+01 -9.14234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40433e+04 -1.51071e+04 -1.25257e+05 3.16277e+04 -9.36290e+04 Temperature Pressure (bar) Constr. rmsd 3.02535e+02 -9.24279e+01 1.97331e-04 DD step 15708499 load imb.: force 21.8% Step Time Lambda 15708500 314170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28924e+03 1.23088e+04 3.68216e+01 7.15199e+01 -9.16329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52180e+04 -1.54035e+04 -1.26548e+05 3.15708e+04 -9.49771e+04 Temperature Pressure (bar) Constr. rmsd 3.01990e+02 -8.71969e+00 1.97827e-04 DD step 15708999 load imb.: force 22.0% Step Time Lambda 15709000 314180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06553e+03 1.25044e+04 2.80314e+01 6.73766e+01 -9.07419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45966e+04 -1.54295e+04 -1.25103e+05 3.15584e+04 -9.35442e+04 Temperature Pressure (bar) Constr. rmsd 3.01871e+02 3.37973e+01 2.06474e-04 DD step 15709499 load imb.: force 17.3% Step Time Lambda 15709500 314190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09653e+03 1.22995e+04 2.87757e+01 8.19196e+01 -9.09155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50553e+04 -1.53739e+04 -1.25838e+05 3.17368e+04 -9.41011e+04 Temperature Pressure (bar) Constr. rmsd 3.03578e+02 1.23147e+02 1.93260e-04 DD step 15709999 load imb.: force 17.4% Step Time Lambda 15710000 314200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15084e+03 1.22303e+04 3.72519e+01 7.66100e+01 -9.13581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43365e+04 -1.53173e+04 -1.25517e+05 3.16322e+04 -9.38848e+04 Temperature Pressure (bar) Constr. rmsd 3.02577e+02 -4.38125e+01 1.92190e-04 DD step 15710499 load imb.: force 19.6% Step Time Lambda 15710500 314210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09594e+03 1.21690e+04 5.06590e+01 7.13629e+01 -9.11725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44778e+04 -1.52459e+04 -1.25509e+05 3.10914e+04 -9.44178e+04 Temperature Pressure (bar) Constr. rmsd 2.97405e+02 3.77832e+01 1.99097e-04 DD step 15710999 load imb.: force 18.6% Step Time Lambda 15711000 314220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05570e+03 1.23418e+04 2.31192e+01 8.47397e+01 -9.12050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50904e+04 -1.52777e+04 -1.26068e+05 3.16065e+04 -9.44613e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 -6.06206e+01 2.01449e-04 DD step 15711499 load imb.: force 21.0% Step Time Lambda 15711500 314230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88398e+03 1.23484e+04 2.29266e+01 5.71022e+01 -9.14845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53148e+04 -1.53162e+04 -1.26803e+05 3.08749e+04 -9.59282e+04 Temperature Pressure (bar) Constr. rmsd 2.95334e+02 -6.48255e+00 2.11663e-04 DD step 15711999 load imb.: force 18.6% Step Time Lambda 15712000 314240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10226e+03 1.23359e+04 2.10229e+01 7.34967e+01 -9.13753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45542e+04 -1.52392e+04 -1.25636e+05 3.14897e+04 -9.41462e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 7.72084e+00 2.00161e-04 DD step 15712499 load imb.: force 18.1% Step Time Lambda 15712500 314250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00411e+03 1.21330e+04 3.33049e+01 6.09158e+01 -9.10939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43097e+04 -1.52369e+04 -1.25409e+05 3.13559e+04 -9.40533e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 2.03535e+01 1.98110e-04 DD step 15712999 load imb.: force 18.1% Step Time Lambda 15713000 314260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06312e+03 1.20966e+04 2.81743e+01 1.00122e+02 -9.08087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48896e+04 -1.51918e+04 -1.25602e+05 3.09932e+04 -9.46089e+04 Temperature Pressure (bar) Constr. rmsd 2.96465e+02 1.70646e+01 1.93830e-04 DD step 15713499 load imb.: force 17.5% Step Time Lambda 15713500 314270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07059e+03 1.22674e+04 2.26694e+01 4.70780e+01 -9.09296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51651e+04 -1.53535e+04 -1.26040e+05 3.13303e+04 -9.47101e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 3.64667e+01 1.93264e-04 DD step 15713999 load imb.: force 18.4% Step Time Lambda 15714000 314280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20711e+03 1.20343e+04 3.07294e+01 8.02309e+01 -9.14460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46655e+04 -1.52211e+04 -1.25980e+05 3.13434e+04 -9.46367e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 4.02616e+01 1.81395e-04 DD step 15714499 load imb.: force 19.3% Step Time Lambda 15714500 314290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89345e+03 1.22551e+04 2.08158e+01 5.63498e+01 -9.10445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46106e+04 -1.52866e+04 -1.25716e+05 3.18337e+04 -9.38823e+04 Temperature Pressure (bar) Constr. rmsd 3.04505e+02 -4.59143e+01 2.11033e-04 DD step 15714999 load imb.: force 21.8% Step Time Lambda 15715000 314300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05192e+03 1.21986e+04 2.61912e+01 5.30777e+01 -9.08843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49593e+04 -1.53284e+04 -1.25842e+05 3.14678e+04 -9.43745e+04 Temperature Pressure (bar) Constr. rmsd 3.01004e+02 4.70907e+01 1.96113e-04 DD step 15715499 load imb.: force 18.1% Step Time Lambda 15715500 314310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01702e+03 1.20880e+04 2.13898e+01 8.36033e+01 -9.15678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47591e+04 -1.51904e+04 -1.26307e+05 3.15076e+04 -9.47996e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 6.65268e+01 1.87507e-04 DD step 15715999 load imb.: force 20.6% Step Time Lambda 15716000 314320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81894e+03 1.22539e+04 1.55327e+01 7.02553e+01 -9.03640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51604e+04 -1.53338e+04 -1.25700e+05 3.18902e+04 -9.38094e+04 Temperature Pressure (bar) Constr. rmsd 3.05045e+02 -1.24519e+01 2.09853e-04 DD step 15716499 load imb.: force 18.6% Step Time Lambda 15716500 314330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07917e+03 1.18802e+04 2.67640e+01 5.25478e+01 -9.10431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45688e+04 -1.50097e+04 -1.25583e+05 3.11297e+04 -9.44532e+04 Temperature Pressure (bar) Constr. rmsd 2.97771e+02 7.27202e+01 2.03479e-04 DD step 15716999 load imb.: force 21.6% Step Time Lambda 15717000 314340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96714e+03 1.22970e+04 3.32196e+01 5.50403e+01 -9.11764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43106e+04 -1.52707e+04 -1.25405e+05 3.16661e+04 -9.37392e+04 Temperature Pressure (bar) Constr. rmsd 3.02902e+02 -4.90729e+01 2.14059e-04 DD step 15717499 load imb.: force 22.3% Step Time Lambda 15717500 314350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96769e+03 1.22263e+04 3.61006e+01 6.92645e+01 -9.13188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48287e+04 -1.51371e+04 -1.25985e+05 3.11428e+04 -9.48423e+04 Temperature Pressure (bar) Constr. rmsd 2.97896e+02 5.41500e+01 1.89978e-04 DD step 15717999 load imb.: force 16.9% Step Time Lambda 15718000 314360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94608e+03 1.21453e+04 4.05250e+01 4.15948e+01 -9.07016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51540e+04 -1.53072e+04 -1.25989e+05 3.12481e+04 -9.47412e+04 Temperature Pressure (bar) Constr. rmsd 2.98904e+02 3.13282e+01 1.94796e-04 DD step 15718499 load imb.: force 19.3% Step Time Lambda 15718500 314370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06065e+03 1.18871e+04 2.15922e+01 7.17635e+01 -9.10474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41876e+04 -1.51456e+04 -1.25340e+05 3.13552e+04 -9.39843e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 1.89013e+01 1.85692e-04 DD step 15718999 load imb.: force 17.9% Step Time Lambda 15719000 314380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94688e+03 1.21634e+04 1.84928e+01 5.29511e+01 -9.12466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47908e+04 -1.52858e+04 -1.26141e+05 3.11243e+04 -9.50172e+04 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 -8.80148e+01 1.99334e-04 DD step 15719499 load imb.: force 19.8% Step Time Lambda 15719500 314390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08583e+03 1.21708e+04 2.37104e+01 6.34834e+01 -9.04810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53223e+04 -1.52089e+04 -1.25668e+05 3.16446e+04 -9.40238e+04 Temperature Pressure (bar) Constr. rmsd 3.02696e+02 -3.38963e+01 2.08295e-04 DD step 15719999 load imb.: force 20.4% Step Time Lambda 15720000 314400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85500e+03 1.23222e+04 2.64110e+01 6.74847e+01 -9.06322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52544e+04 -1.53599e+04 -1.25975e+05 3.17073e+04 -9.42682e+04 Temperature Pressure (bar) Constr. rmsd 3.03296e+02 6.71271e+01 1.91320e-04 DD step 15720499 load imb.: force 17.6% Step Time Lambda 15720500 314410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94119e+03 1.22219e+04 3.44448e+01 5.89756e+01 -9.08800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46774e+04 -1.51963e+04 -1.25497e+05 3.19971e+04 -9.35000e+04 Temperature Pressure (bar) Constr. rmsd 3.06068e+02 2.94631e+00 2.19536e-04 DD step 15720999 load imb.: force 18.8% Step Time Lambda 15721000 314420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12038e+03 1.22960e+04 2.81931e+01 5.09846e+01 -9.05334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53588e+04 -1.54066e+04 -1.25803e+05 3.13705e+04 -9.44328e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 -5.66469e+01 1.97848e-04 DD step 15721499 load imb.: force 20.5% Step Time Lambda 15721500 314430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98104e+03 1.23151e+04 1.86525e+01 5.54957e+01 -9.12919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47579e+04 -1.52656e+04 -1.25945e+05 3.17460e+04 -9.41991e+04 Temperature Pressure (bar) Constr. rmsd 3.03666e+02 -7.86276e+01 2.02769e-04 DD step 15721999 load imb.: force 19.4% Step Time Lambda 15722000 314440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98867e+03 1.23958e+04 1.39638e+01 7.90785e+01 -9.13999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55840e+04 -1.53229e+04 -1.26829e+05 3.14023e+04 -9.54269e+04 Temperature Pressure (bar) Constr. rmsd 3.00379e+02 5.79919e+01 1.91214e-04 DD step 15722499 load imb.: force 18.1% Step Time Lambda 15722500 314450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10949e+03 1.23070e+04 2.21555e+01 5.37806e+01 -9.17720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51163e+04 -1.52971e+04 -1.26693e+05 3.14706e+04 -9.52224e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 1.28262e+01 1.98104e-04 DD step 15722999 load imb.: force 21.6% Step Time Lambda 15723000 314460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02765e+03 1.23084e+04 3.29946e+01 6.62601e+01 -9.06572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51614e+04 -1.53279e+04 -1.25711e+05 3.13930e+04 -9.43182e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 2.95830e+01 1.91627e-04 DD step 15723499 load imb.: force 19.3% Step Time Lambda 15723500 314470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08882e+03 1.19480e+04 3.77824e+01 5.96565e+01 -9.05801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50756e+04 -1.53463e+04 -1.25868e+05 3.13663e+04 -9.45015e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 8.71395e+01 1.91806e-04 DD step 15723999 load imb.: force 19.9% Step Time Lambda 15724000 314480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06626e+03 1.21183e+04 3.33725e+01 4.99446e+01 -9.14071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47221e+04 -1.53253e+04 -1.26187e+05 3.18364e+04 -9.43503e+04 Temperature Pressure (bar) Constr. rmsd 3.04530e+02 -3.05942e+01 2.13360e-04 DD step 15724499 load imb.: force 18.4% Step Time Lambda 15724500 314490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00840e+03 1.21882e+04 3.61577e+01 8.78738e+01 -9.11480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49459e+04 -1.51146e+04 -1.25888e+05 3.11889e+04 -9.46988e+04 Temperature Pressure (bar) Constr. rmsd 2.98337e+02 5.13494e+01 2.04527e-04 DD step 15724999 load imb.: force 20.5% Step Time Lambda 15725000 314500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93393e+03 1.22936e+04 5.31344e+01 5.80186e+01 -9.08695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46219e+04 -1.52995e+04 -1.25452e+05 3.12991e+04 -9.41531e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 2.58005e+01 1.78471e-04 DD step 15725499 load imb.: force 20.4% Step Time Lambda 15725500 314510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09192e+03 1.22738e+04 3.66739e+01 8.41030e+01 -9.14265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45144e+04 -1.52882e+04 -1.25743e+05 3.13356e+04 -9.44071e+04 Temperature Pressure (bar) Constr. rmsd 2.99740e+02 3.82704e+01 2.02855e-04 DD step 15725999 load imb.: force 18.5% Step Time Lambda 15726000 314520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04994e+03 1.24462e+04 5.97501e+01 5.79070e+01 -9.10031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49777e+04 -1.53093e+04 -1.25676e+05 3.16303e+04 -9.40460e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 1.47995e+01 1.96979e-04 DD step 15726499 load imb.: force 22.1% Step Time Lambda 15726500 314530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92804e+03 1.21720e+04 2.73059e+01 8.04995e+01 -9.13814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50159e+04 -1.52160e+04 -1.26405e+05 3.17969e+04 -9.46086e+04 Temperature Pressure (bar) Constr. rmsd 3.04153e+02 -2.50830e+01 2.04706e-04 DD step 15726999 load imb.: force 22.1% Step Time Lambda 15727000 314540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11286e+03 1.22069e+04 3.83869e+01 7.49965e+01 -9.11815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53128e+04 -1.53562e+04 -1.26417e+05 3.08954e+04 -9.55219e+04 Temperature Pressure (bar) Constr. rmsd 2.95530e+02 4.53826e+01 1.95917e-04 DD step 15727499 load imb.: force 17.7% Step Time Lambda 15727500 314550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96043e+03 1.22636e+04 3.01634e+01 5.05232e+01 -9.12123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47345e+04 -1.52037e+04 -1.25846e+05 3.12956e+04 -9.45501e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 1.86196e+01 1.95440e-04 DD step 15727999 load imb.: force 23.1% Step Time Lambda 15728000 314560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93738e+03 1.23708e+04 2.38120e+01 7.02956e+01 -9.04754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50268e+04 -1.51960e+04 -1.25296e+05 3.13572e+04 -9.39387e+04 Temperature Pressure (bar) Constr. rmsd 2.99947e+02 3.19658e+01 1.98725e-04 DD step 15728499 load imb.: force 20.9% Step Time Lambda 15728500 314570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14415e+03 1.20060e+04 3.26720e+01 7.10305e+01 -9.11868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46088e+04 -1.52380e+04 -1.25780e+05 3.17398e+04 -9.40399e+04 Temperature Pressure (bar) Constr. rmsd 3.03607e+02 4.11318e+01 1.98112e-04 DD step 15728999 load imb.: force 20.8% Step Time Lambda 15729000 314580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98750e+03 1.22511e+04 3.43314e+01 6.17131e+01 -9.10347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44239e+04 -1.52231e+04 -1.25347e+05 3.10093e+04 -9.43378e+04 Temperature Pressure (bar) Constr. rmsd 2.96619e+02 2.63100e+01 1.85469e-04 DD step 15729499 load imb.: force 19.8% Step Time Lambda 15729500 314590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00164e+03 1.21271e+04 2.70015e+01 7.29205e+01 -9.09729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46266e+04 -1.52554e+04 -1.25626e+05 3.16465e+04 -9.39796e+04 Temperature Pressure (bar) Constr. rmsd 3.02714e+02 6.82302e+00 1.83192e-04 DD step 15729999 load imb.: force 21.8% Step Time Lambda 15730000 314600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12151e+03 1.25596e+04 3.66050e+01 5.62180e+01 -9.13149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47041e+04 -1.54586e+04 -1.25704e+05 3.15667e+04 -9.41369e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 6.27389e+00 1.96431e-04 DD step 15730499 load imb.: force 18.4% Step Time Lambda 15730500 314610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90834e+03 1.22993e+04 3.17054e+01 7.49733e+01 -9.04017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48633e+04 -1.52420e+04 -1.25193e+05 3.13967e+04 -9.37959e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 3.04097e+01 1.93306e-04 DD step 15730999 load imb.: force 19.4% Step Time Lambda 15731000 314620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91621e+03 1.24128e+04 2.67751e+01 5.64569e+01 -9.06443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57019e+04 -1.53708e+04 -1.26305e+05 3.13731e+04 -9.49317e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 6.06486e+01 1.88522e-04 DD step 15731499 load imb.: force 19.6% Step Time Lambda 15731500 314630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08536e+03 1.21394e+04 2.50464e+01 6.48018e+01 -9.09003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46633e+04 -1.51986e+04 -1.25448e+05 3.13801e+04 -9.40675e+04 Temperature Pressure (bar) Constr. rmsd 3.00166e+02 5.19466e+01 1.89741e-04 DD step 15731999 load imb.: force 20.5% Step Time Lambda 15732000 314640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10475e+03 1.22603e+04 4.23140e+01 6.99783e+01 -9.08316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48481e+04 -1.52642e+04 -1.25467e+05 3.14832e+04 -9.39833e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 3.41060e+01 1.92523e-04 DD step 15732499 load imb.: force 20.7% Step Time Lambda 15732500 314650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10581e+03 1.22399e+04 3.13028e+01 6.42073e+01 -9.10344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45758e+04 -1.52771e+04 -1.25446e+05 3.17714e+04 -9.36747e+04 Temperature Pressure (bar) Constr. rmsd 3.03909e+02 -1.22428e+02 1.98647e-04 DD step 15732999 load imb.: force 18.3% Step Time Lambda 15733000 314660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06162e+03 1.21902e+04 3.05461e+01 5.71871e+01 -9.10016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42273e+04 -1.51783e+04 -1.25068e+05 3.16262e+04 -9.34415e+04 Temperature Pressure (bar) Constr. rmsd 3.02520e+02 -2.99287e+00 2.04070e-04 DD step 15733499 load imb.: force 21.8% Step Time Lambda 15733500 314670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22071e+03 1.23469e+04 2.95966e+01 7.68826e+01 -9.08163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55676e+04 -1.54460e+04 -1.26156e+05 3.18455e+04 -9.43104e+04 Temperature Pressure (bar) Constr. rmsd 3.04617e+02 8.90931e+01 2.02177e-04 DD step 15733999 load imb.: force 22.0% Step Time Lambda 15734000 314680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03296e+03 1.24180e+04 2.60335e+01 6.39283e+01 -9.10949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47019e+04 -1.53124e+04 -1.25568e+05 3.13607e+04 -9.42075e+04 Temperature Pressure (bar) Constr. rmsd 2.99981e+02 -4.62526e+01 1.95499e-04 DD step 15734499 load imb.: force 17.7% Step Time Lambda 15734500 314690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00460e+03 1.22438e+04 3.07534e+01 5.47274e+01 -9.09347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50206e+04 -1.52395e+04 -1.25861e+05 3.14570e+04 -9.44039e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 3.32310e+00 2.01875e-04 DD step 15734999 load imb.: force 20.3% Step Time Lambda 15735000 314700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80773e+03 1.21582e+04 2.24274e+01 7.57252e+01 -9.09843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49426e+04 -1.52126e+04 -1.26075e+05 3.10833e+04 -9.49921e+04 Temperature Pressure (bar) Constr. rmsd 2.97327e+02 -2.70711e+01 1.95812e-04 DD step 15735499 load imb.: force 17.7% Step Time Lambda 15735500 314710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06233e+03 1.23982e+04 3.00642e+01 5.81741e+01 -9.09057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50759e+04 -1.53066e+04 -1.25740e+05 3.15349e+04 -9.42046e+04 Temperature Pressure (bar) Constr. rmsd 3.01647e+02 2.65554e+01 1.99724e-04 DD step 15735999 load imb.: force 20.7% Step Time Lambda 15736000 314720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08192e+03 1.21454e+04 2.95646e+01 4.75941e+01 -9.12043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45889e+04 -1.52696e+04 -1.25758e+05 3.15030e+04 -9.42553e+04 Temperature Pressure (bar) Constr. rmsd 3.01342e+02 6.82090e+01 1.96842e-04 DD step 15736499 load imb.: force 19.7% Step Time Lambda 15736500 314730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18846e+03 1.23220e+04 2.12718e+01 5.99961e+01 -9.14675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48702e+04 -1.53371e+04 -1.26083e+05 3.16868e+04 -9.43963e+04 Temperature Pressure (bar) Constr. rmsd 3.03099e+02 -4.09724e+01 1.89686e-04 DD step 15736999 load imb.: force 18.4% Step Time Lambda 15737000 314740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94134e+03 1.21114e+04 3.57317e+01 7.13392e+01 -9.04969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53436e+04 -1.52057e+04 -1.25886e+05 3.11197e+04 -9.47667e+04 Temperature Pressure (bar) Constr. rmsd 2.97675e+02 3.97060e+01 2.03003e-04 DD step 15737499 load imb.: force 20.4% Step Time Lambda 15737500 314750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11818e+03 1.25463e+04 3.24387e+01 5.52550e+01 -9.12988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50167e+04 -1.54092e+04 -1.25972e+05 3.05664e+04 -9.54060e+04 Temperature Pressure (bar) Constr. rmsd 2.92383e+02 -6.58339e+01 1.99083e-04 DD step 15737999 load imb.: force 20.6% Step Time Lambda 15738000 314760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00743e+03 1.21549e+04 3.00510e+01 7.89991e+01 -9.12061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48506e+04 -1.51912e+04 -1.25977e+05 3.11784e+04 -9.47981e+04 Temperature Pressure (bar) Constr. rmsd 2.98237e+02 -4.21541e+00 1.98074e-04 DD step 15738499 load imb.: force 19.2% Step Time Lambda 15738500 314770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04743e+03 1.22144e+04 3.18362e+01 6.23630e+01 -9.07959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51440e+04 -1.52727e+04 -1.25857e+05 3.13500e+04 -9.45065e+04 Temperature Pressure (bar) Constr. rmsd 2.99878e+02 3.27358e+00 1.97303e-04 DD step 15738999 load imb.: force 20.7% Step Time Lambda 15739000 314780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08408e+03 1.22325e+04 3.14051e+01 5.91916e+01 -9.09017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50706e+04 -1.53989e+04 -1.25964e+05 3.12452e+04 -9.47188e+04 Temperature Pressure (bar) Constr. rmsd 2.98876e+02 9.20370e+01 1.87172e-04 DD step 15739499 load imb.: force 18.1% Step Time Lambda 15739500 314790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11621e+03 1.22880e+04 2.68937e+01 7.43797e+01 -9.15928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46271e+04 -1.53738e+04 -1.26088e+05 3.04997e+04 -9.55885e+04 Temperature Pressure (bar) Constr. rmsd 2.91745e+02 -3.20819e+01 1.92168e-04 DD step 15739999 load imb.: force 25.2% Step Time Lambda 15740000 314800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94812e+03 1.21454e+04 2.55979e+01 6.42003e+01 -9.12505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50652e+04 -1.51897e+04 -1.26322e+05 3.11324e+04 -9.51897e+04 Temperature Pressure (bar) Constr. rmsd 2.97797e+02 1.96547e+00 1.95859e-04 DD step 15740499 load imb.: force 24.8% Step Time Lambda 15740500 314810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81081e+03 1.23662e+04 2.72924e+01 6.11352e+01 -9.12304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48564e+04 -1.53472e+04 -1.26168e+05 3.14432e+04 -9.47253e+04 Temperature Pressure (bar) Constr. rmsd 3.00769e+02 -7.30023e+01 2.00796e-04 DD step 15740999 load imb.: force 19.3% Step Time Lambda 15741000 314820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97754e+03 1.23217e+04 2.12833e+01 5.49658e+01 -9.12121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44733e+04 -1.53692e+04 -1.25679e+05 3.16696e+04 -9.40097e+04 Temperature Pressure (bar) Constr. rmsd 3.02935e+02 8.15000e+01 1.90819e-04 DD step 15741499 load imb.: force 18.7% Step Time Lambda 15741500 314830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14806e+03 1.21861e+04 2.46314e+01 7.61087e+01 -9.08742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47512e+04 -1.52238e+04 -1.25414e+05 3.16837e+04 -9.37306e+04 Temperature Pressure (bar) Constr. rmsd 3.03070e+02 2.19167e+01 1.98693e-04 DD step 15741999 load imb.: force 18.3% Step Time Lambda 15742000 314840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26408e+03 1.22973e+04 5.11939e+01 5.65381e+01 -9.14845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47925e+04 -1.53838e+04 -1.25992e+05 3.17157e+04 -9.42760e+04 Temperature Pressure (bar) Constr. rmsd 3.03376e+02 7.08450e+01 1.96631e-04 DD step 15742499 load imb.: force 22.4% Step Time Lambda 15742500 314850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15132e+03 1.22391e+04 3.55493e+01 6.41413e+01 -9.12968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48380e+04 -1.53553e+04 -1.26000e+05 3.12566e+04 -9.47434e+04 Temperature Pressure (bar) Constr. rmsd 2.98984e+02 -1.14447e+01 1.96084e-04 DD step 15742999 load imb.: force 20.6% Step Time Lambda 15743000 314860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16634e+03 1.23002e+04 2.11353e+01 8.30467e+01 -9.09674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50896e+04 -1.53771e+04 -1.25863e+05 3.14173e+04 -9.44461e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 5.68772e+01 2.10732e-04 DD step 15743499 load imb.: force 18.1% Step Time Lambda 15743500 314870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09097e+03 1.22570e+04 3.82763e+01 7.99594e+01 -9.11608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51194e+04 -1.52685e+04 -1.26082e+05 3.11012e+04 -9.49812e+04 Temperature Pressure (bar) Constr. rmsd 2.97498e+02 7.11739e+00 1.92656e-04 DD step 15743999 load imb.: force 20.2% Step Time Lambda 15744000 314880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90371e+03 1.22833e+04 3.34505e+01 1.00108e+02 -9.10342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45568e+04 -1.51397e+04 -1.25410e+05 3.16535e+04 -9.37566e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 -2.80979e+01 1.90316e-04 DD step 15744499 load imb.: force 15.5% Step Time Lambda 15744500 314890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11638e+03 1.22046e+04 3.53434e+01 6.69083e+01 -9.08756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40296e+04 -1.52464e+04 -1.24728e+05 3.10460e+04 -9.36823e+04 Temperature Pressure (bar) Constr. rmsd 2.96970e+02 -6.29707e+01 1.92683e-04 DD step 15744999 load imb.: force 20.1% Step Time Lambda 15745000 314900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98262e+03 1.21902e+04 3.78011e+01 8.30968e+01 -9.05395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49641e+04 -1.50773e+04 -1.25287e+05 3.14440e+04 -9.38433e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 3.09857e+01 1.91788e-04 DD step 15745499 load imb.: force 20.5% Step Time Lambda 15745500 314910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10082e+03 1.20821e+04 3.76232e+01 7.51284e+01 -9.12817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45293e+04 -1.51131e+04 -1.25628e+05 3.12864e+04 -9.43420e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 -1.46107e+00 1.91774e-04 DD step 15745999 load imb.: force 18.8% Step Time Lambda 15746000 314920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10784e+03 1.21946e+04 2.29668e+01 9.40694e+01 -9.10129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43720e+04 -1.51794e+04 -1.25145e+05 3.12104e+04 -9.39344e+04 Temperature Pressure (bar) Constr. rmsd 2.98543e+02 9.39155e+01 1.82034e-04 DD step 15746499 load imb.: force 24.3% Step Time Lambda 15746500 314930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94764e+03 1.23582e+04 3.43385e+01 7.72159e+01 -9.09903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45624e+04 -1.52981e+04 -1.25433e+05 3.12698e+04 -9.41635e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 1.08659e+02 1.97863e-04 DD step 15746999 load imb.: force 22.8% Step Time Lambda 15747000 314940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94873e+03 1.24629e+04 2.89570e+01 4.71208e+01 -9.07249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48676e+04 -1.52611e+04 -1.25366e+05 3.19968e+04 -9.33690e+04 Temperature Pressure (bar) Constr. rmsd 3.06065e+02 -1.14416e+02 2.06338e-04 DD step 15747499 load imb.: force 23.7% Step Time Lambda 15747500 314950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98160e+03 1.22518e+04 2.49704e+01 7.51877e+01 -9.12152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46371e+04 -1.52344e+04 -1.25753e+05 3.16541e+04 -9.40991e+04 Temperature Pressure (bar) Constr. rmsd 3.02787e+02 -4.27691e+01 2.04079e-04 DD step 15747999 load imb.: force 21.0% Step Time Lambda 15748000 314960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03338e+03 1.21524e+04 3.48584e+01 5.65951e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51111e+04 -1.51838e+04 -1.26302e+05 3.13397e+04 -9.49622e+04 Temperature Pressure (bar) Constr. rmsd 2.99780e+02 -3.10138e+01 2.03258e-04 DD step 15748499 load imb.: force 19.6% Step Time Lambda 15748500 314970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00283e+03 1.19686e+04 3.30134e+01 7.69559e+01 -9.08896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51768e+04 -1.52087e+04 -1.26194e+05 3.13010e+04 -9.48927e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 4.70918e+00 1.94194e-04 DD step 15748999 load imb.: force 19.7% Step Time Lambda 15749000 314980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94930e+03 1.23398e+04 3.70290e+01 1.02997e+02 -9.11883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48033e+04 -1.53645e+04 -1.25927e+05 3.17764e+04 -9.41506e+04 Temperature Pressure (bar) Constr. rmsd 3.03957e+02 -7.92465e+01 2.00290e-04 DD step 15749499 load imb.: force 18.3% Step Time Lambda 15749500 314990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20904e+03 1.23618e+04 3.54929e+01 6.18656e+01 -9.15729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51226e+04 -1.53158e+04 -1.26343e+05 3.17611e+04 -9.45820e+04 Temperature Pressure (bar) Constr. rmsd 3.03811e+02 2.93822e-01 1.92678e-04 DD step 15749999 load imb.: force 19.2% Step Time Lambda 15750000 315000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13392e+03 1.22397e+04 2.45318e+01 7.53627e+01 -9.12670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48112e+04 -1.51640e+04 -1.25769e+05 3.07497e+04 -9.50191e+04 Temperature Pressure (bar) Constr. rmsd 2.94135e+02 -5.32069e+01 1.89027e-04 DD step 15750499 load imb.: force 23.4% Step Time Lambda 15750500 315010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18329e+03 1.22949e+04 3.04879e+01 7.65810e+01 -9.19583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48924e+04 -1.52109e+04 -1.26476e+05 3.13749e+04 -9.51014e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 6.73602e+01 1.91482e-04 DD step 15750999 load imb.: force 22.4% Step Time Lambda 15751000 315020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99818e+03 1.24288e+04 3.28981e+01 8.66926e+01 -9.11493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55679e+04 -1.53004e+04 -1.26471e+05 3.12661e+04 -9.52049e+04 Temperature Pressure (bar) Constr. rmsd 2.99076e+02 1.01186e+02 1.91645e-04 DD step 15751499 load imb.: force 21.8% Step Time Lambda 15751500 315030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04543e+03 1.22339e+04 2.94733e+01 7.98094e+01 -9.07914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46546e+04 -1.53030e+04 -1.25360e+05 3.10975e+04 -9.42629e+04 Temperature Pressure (bar) Constr. rmsd 2.97463e+02 -4.87062e+01 2.01097e-04 DD step 15751999 load imb.: force 22.5% Step Time Lambda 15752000 315040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09611e+03 1.24138e+04 2.82136e+01 5.73094e+01 -9.07786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56445e+04 -1.53852e+04 -1.26213e+05 3.13606e+04 -9.48522e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 2.36441e+01 1.86204e-04 DD step 15752499 load imb.: force 21.6% Step Time Lambda 15752500 315050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98558e+03 1.22537e+04 1.43101e+01 6.47887e+01 -9.11780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49930e+04 -1.52561e+04 -1.26109e+05 3.12344e+04 -9.48744e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 5.85786e+01 2.11545e-04 DD step 15752999 load imb.: force 20.1% Step Time Lambda 15753000 315060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06210e+03 1.20254e+04 4.19669e+01 5.29401e+01 -9.09194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42046e+04 -1.52402e+04 -1.25182e+05 3.16559e+04 -9.35259e+04 Temperature Pressure (bar) Constr. rmsd 3.02805e+02 -4.05565e+01 2.05156e-04 DD step 15753499 load imb.: force 19.3% Step Time Lambda 15753500 315070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06631e+03 1.20482e+04 2.95833e+01 4.95944e+01 -9.09180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47551e+04 -1.50461e+04 -1.25526e+05 3.12051e+04 -9.43205e+04 Temperature Pressure (bar) Constr. rmsd 2.98492e+02 2.51690e+01 1.87217e-04 DD step 15753999 load imb.: force 19.8% Step Time Lambda 15754000 315080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03356e+03 1.22786e+04 4.15920e+01 6.26350e+01 -9.09339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52620e+04 -1.53139e+04 -1.26093e+05 3.13802e+04 -9.47132e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 -2.08642e+01 1.97159e-04 DD step 15754499 load imb.: force 18.2% Step Time Lambda 15754500 315090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10901e+03 1.20273e+04 2.85088e+01 5.52494e+01 -9.06709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47014e+04 -1.51432e+04 -1.25295e+05 3.16330e+04 -9.36624e+04 Temperature Pressure (bar) Constr. rmsd 3.02585e+02 8.96456e+00 1.88806e-04 DD step 15754999 load imb.: force 20.8% Step Time Lambda 15755000 315100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00446e+03 1.20210e+04 3.05302e+01 5.97209e+01 -9.12707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46157e+04 -1.51865e+04 -1.25957e+05 3.11879e+04 -9.47692e+04 Temperature Pressure (bar) Constr. rmsd 2.98328e+02 -8.12586e+01 2.00679e-04 DD step 15755499 load imb.: force 18.4% Step Time Lambda 15755500 315110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94185e+03 1.23185e+04 2.34059e+01 6.64461e+01 -9.11001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50086e+04 -1.51725e+04 -1.25931e+05 3.16643e+04 -9.42667e+04 Temperature Pressure (bar) Constr. rmsd 3.02884e+02 3.11412e+01 1.91648e-04 DD step 15755999 load imb.: force 19.9% Step Time Lambda 15756000 315120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96417e+03 1.24328e+04 3.18667e+01 7.47544e+01 -9.08440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55624e+04 -1.54018e+04 -1.26305e+05 3.13986e+04 -9.49061e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 -1.83132e+01 2.01219e-04 DD step 15756499 load imb.: force 17.7% Step Time Lambda 15756500 315130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03146e+03 1.23052e+04 2.16724e+01 6.71665e+01 -9.08122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50613e+04 -1.53521e+04 -1.25800e+05 3.09214e+04 -9.48787e+04 Temperature Pressure (bar) Constr. rmsd 2.95778e+02 -4.22802e+01 2.00684e-04 DD step 15756999 load imb.: force 22.3% Step Time Lambda 15757000 315140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10461e+03 1.18144e+04 4.40819e+01 5.15574e+01 -9.16164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43087e+04 -1.51316e+04 -1.26042e+05 3.12979e+04 -9.47442e+04 Temperature Pressure (bar) Constr. rmsd 2.99379e+02 -3.91504e+00 1.85095e-04 DD step 15757499 load imb.: force 21.1% Step Time Lambda 15757500 315150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13944e+03 1.20189e+04 3.78397e+01 6.89571e+01 -9.15975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47106e+04 -1.52394e+04 -1.26282e+05 3.09397e+04 -9.53428e+04 Temperature Pressure (bar) Constr. rmsd 2.95953e+02 4.13836e+01 1.92975e-04 DD step 15757999 load imb.: force 19.0% Step Time Lambda 15758000 315160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23405e+03 1.24204e+04 2.65025e+01 7.23620e+01 -9.06234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49313e+04 -1.54456e+04 -1.25247e+05 3.16504e+04 -9.35966e+04 Temperature Pressure (bar) Constr. rmsd 3.02751e+02 5.15326e+01 1.94774e-04 DD step 15758499 load imb.: force 19.7% Step Time Lambda 15758500 315170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18050e+03 1.24590e+04 2.74509e+01 5.45440e+01 -9.15412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52704e+04 -1.54207e+04 -1.26511e+05 3.08022e+04 -9.57086e+04 Temperature Pressure (bar) Constr. rmsd 2.94638e+02 -9.27771e+00 1.94065e-04 DD step 15758999 load imb.: force 17.4% Step Time Lambda 15759000 315180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30075e+03 1.23810e+04 2.34032e+01 8.12126e+01 -9.03224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53321e+04 -1.54414e+04 -1.25309e+05 3.15767e+04 -9.37328e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 -4.17894e+01 1.97615e-04 DD step 15759499 load imb.: force 18.8% Step Time Lambda 15759500 315190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07456e+03 1.23212e+04 3.23129e+01 1.00810e+02 -9.14562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44680e+04 -1.52982e+04 -1.25693e+05 3.15246e+04 -9.41689e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 -1.81838e+01 2.01094e-04 DD step 15759999 load imb.: force 21.7% Step Time Lambda 15760000 315200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09342e+03 1.24005e+04 2.89162e+01 6.32950e+01 -9.06349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50106e+04 -1.53449e+04 -1.25404e+05 3.15045e+04 -9.38998e+04 Temperature Pressure (bar) Constr. rmsd 3.01356e+02 -2.74456e+01 2.02274e-04 DD step 15760499 load imb.: force 20.0% Step Time Lambda 15760500 315210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05267e+03 1.23962e+04 2.97675e+01 5.93217e+01 -9.07014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50408e+04 -1.53761e+04 -1.25580e+05 3.13340e+04 -9.42464e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 1.25187e+01 1.91293e-04 DD step 15760999 load imb.: force 21.3% Step Time Lambda 15761000 315220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02160e+03 1.21777e+04 3.54724e+01 5.69973e+01 -9.08808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50670e+04 -1.51917e+04 -1.25848e+05 3.15609e+04 -9.42867e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 1.19481e+02 1.89398e-04 DD step 15761499 load imb.: force 21.5% Step Time Lambda 15761500 315230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12783e+03 1.21306e+04 3.76894e+01 6.03842e+01 -9.08375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48314e+04 -1.52048e+04 -1.25517e+05 3.15184e+04 -9.39988e+04 Temperature Pressure (bar) Constr. rmsd 3.01489e+02 -3.08707e+01 1.99666e-04 DD step 15761999 load imb.: force 22.8% Step Time Lambda 15762000 315240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85521e+03 1.22070e+04 2.81263e+01 5.48502e+01 -9.08998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44767e+04 -1.50943e+04 -1.25326e+05 3.12993e+04 -9.40263e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 -1.01239e+02 1.97785e-04 DD step 15762499 load imb.: force 19.0% Step Time Lambda 15762500 315250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99517e+03 1.21829e+04 2.30881e+01 9.02221e+01 -9.09390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43333e+04 -1.52038e+04 -1.25185e+05 3.16325e+04 -9.35523e+04 Temperature Pressure (bar) Constr. rmsd 3.02580e+02 8.38377e+00 1.95613e-04 DD step 15762999 load imb.: force 20.1% Step Time Lambda 15763000 315260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01304e+03 1.22260e+04 2.26651e+01 5.88445e+01 -9.15505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49138e+04 -1.52597e+04 -1.26403e+05 3.19344e+04 -9.44690e+04 Temperature Pressure (bar) Constr. rmsd 3.05468e+02 1.87152e+01 2.02178e-04 DD step 15763499 load imb.: force 19.1% Step Time Lambda 15763500 315270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18444e+03 1.24082e+04 3.16324e+01 7.92426e+01 -9.12489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49678e+04 -1.53830e+04 -1.25896e+05 3.10460e+04 -9.48502e+04 Temperature Pressure (bar) Constr. rmsd 2.96970e+02 -1.12399e+01 1.89008e-04 DD step 15763999 load imb.: force 18.4% Step Time Lambda 15764000 315280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92016e+03 1.22609e+04 3.81746e+01 4.26203e+01 -9.07703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42066e+04 -1.51141e+04 -1.24829e+05 3.16065e+04 -9.32226e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 -9.46323e+01 1.87608e-04 DD step 15764499 load imb.: force 19.1% Step Time Lambda 15764500 315290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03084e+03 1.21626e+04 2.61430e+01 7.81009e+01 -9.10578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51219e+04 -1.52061e+04 -1.26088e+05 3.12970e+04 -9.47910e+04 Temperature Pressure (bar) Constr. rmsd 2.99371e+02 3.53376e+01 1.85708e-04 DD step 15764999 load imb.: force 18.9% Step Time Lambda 15765000 315300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04079e+03 1.20620e+04 3.68797e+01 6.64457e+01 -9.06580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44111e+04 -1.51163e+04 -1.24979e+05 3.17072e+04 -9.32720e+04 Temperature Pressure (bar) Constr. rmsd 3.03295e+02 3.72955e+01 2.17299e-04 DD step 15765499 load imb.: force 17.3% Step Time Lambda 15765500 315310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06854e+03 1.21275e+04 3.56467e+01 6.22101e+01 -9.13619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44306e+04 -1.52316e+04 -1.25730e+05 3.08973e+04 -9.48328e+04 Temperature Pressure (bar) Constr. rmsd 2.95548e+02 -1.09613e+02 2.06804e-04 DD step 15765999 load imb.: force 19.6% Step Time Lambda 15766000 315320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06891e+03 1.24930e+04 2.19766e+01 5.91466e+01 -9.12113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52070e+04 -1.55293e+04 -1.26305e+05 3.13342e+04 -9.49704e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 -3.12103e+01 1.97984e-04 DD step 15766499 load imb.: force 19.4% Step Time Lambda 15766500 315330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03047e+03 1.20640e+04 3.01162e+01 7.15255e+01 -9.09872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51935e+04 -1.51336e+04 -1.26118e+05 3.17675e+04 -9.43508e+04 Temperature Pressure (bar) Constr. rmsd 3.03872e+02 1.60393e+01 2.04500e-04 DD step 15766999 load imb.: force 20.9% Step Time Lambda 15767000 315340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00984e+03 1.22468e+04 2.64432e+01 5.27295e+01 -9.06834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52836e+04 -1.53063e+04 -1.25938e+05 3.12633e+04 -9.46742e+04 Temperature Pressure (bar) Constr. rmsd 2.99049e+02 4.02282e+00 1.94391e-04 DD step 15767499 load imb.: force 20.1% Step Time Lambda 15767500 315350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07973e+03 1.22767e+04 2.15476e+01 4.80571e+01 -9.15294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47678e+04 -1.51624e+04 -1.26034e+05 3.15005e+04 -9.45330e+04 Temperature Pressure (bar) Constr. rmsd 3.01318e+02 -5.37858e+01 2.05897e-04 DD step 15767999 load imb.: force 21.8% Step Time Lambda 15768000 315360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06574e+03 1.20809e+04 2.54077e+01 3.72415e+01 -9.11875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49264e+04 -1.52577e+04 -1.26162e+05 3.11233e+04 -9.50391e+04 Temperature Pressure (bar) Constr. rmsd 2.97709e+02 3.78008e+01 2.01973e-04 DD step 15768499 load imb.: force 21.8% Step Time Lambda 15768500 315370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08541e+03 1.20182e+04 4.15095e+01 7.13763e+01 -9.11332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48477e+04 -1.52973e+04 -1.26062e+05 3.15456e+04 -9.45160e+04 Temperature Pressure (bar) Constr. rmsd 3.01749e+02 1.01080e+02 1.98558e-04 DD step 15768999 load imb.: force 19.5% Step Time Lambda 15769000 315380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92059e+03 1.22045e+04 3.91572e+01 9.29278e+01 -9.12197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48783e+04 -1.52766e+04 -1.26117e+05 3.14946e+04 -9.46228e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 -1.71765e+01 1.90001e-04 DD step 15769499 load imb.: force 19.6% Step Time Lambda 15769500 315390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94567e+03 1.22604e+04 3.23537e+01 6.90457e+01 -9.07377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52523e+04 -1.52237e+04 -1.25906e+05 3.13506e+04 -9.45556e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 6.23112e+01 1.97764e-04 DD step 15769999 load imb.: force 16.8% Step Time Lambda 15770000 315400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07727e+03 1.24321e+04 3.37862e+01 7.24692e+01 -9.10218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50206e+04 -1.54137e+04 -1.25840e+05 3.11321e+04 -9.47084e+04 Temperature Pressure (bar) Constr. rmsd 2.97793e+02 8.34153e+00 1.95321e-04 DD step 15770499 load imb.: force 17.0% Step Time Lambda 15770500 315410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07485e+03 1.20454e+04 3.82159e+01 6.37344e+01 -9.08714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51417e+04 -1.51371e+04 -1.25928e+05 3.16289e+04 -9.42991e+04 Temperature Pressure (bar) Constr. rmsd 3.02546e+02 -1.34015e+01 2.04365e-04 DD step 15770999 load imb.: force 21.3% Step Time Lambda 15771000 315420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03302e+03 1.21633e+04 2.37693e+01 7.23447e+01 -9.08092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51589e+04 -1.52532e+04 -1.25929e+05 3.11987e+04 -9.47302e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 8.12763e+01 1.92655e-04 DD step 15771499 load imb.: force 21.0% Step Time Lambda 15771500 315430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05779e+03 1.23179e+04 1.85266e+01 7.91372e+01 -9.11959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47920e+04 -1.51901e+04 -1.25705e+05 3.15633e+04 -9.41413e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 -6.37512e+01 2.13634e-04 DD step 15771999 load imb.: force 22.2% Step Time Lambda 15772000 315440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10932e+03 1.22451e+04 3.46882e+01 7.10798e+01 -9.09807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47780e+04 -1.53290e+04 -1.25627e+05 3.13468e+04 -9.42807e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 2.00585e+01 1.98642e-04 DD step 15772499 load imb.: force 19.7% Step Time Lambda 15772500 315450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90166e+03 1.22623e+04 4.05820e+01 6.81322e+01 -9.08702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50399e+04 -1.52925e+04 -1.25930e+05 3.12790e+04 -9.46510e+04 Temperature Pressure (bar) Constr. rmsd 2.99199e+02 -3.98123e+01 1.88871e-04 Writing checkpoint, step 15772855 at Fri Nov 28 00:17:35 2014 DD step 15772999 load imb.: force 17.4% Step Time Lambda 15773000 315460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09710e+03 1.25720e+04 3.53359e+01 5.21396e+01 -9.12949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56357e+04 -1.54651e+04 -1.26639e+05 3.12739e+04 -9.53654e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 1.19740e+02 1.91194e-04 DD step 15773499 load imb.: force 19.3% Step Time Lambda 15773500 315470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94528e+03 1.22044e+04 3.00466e+01 7.62721e+01 -9.14896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45059e+04 -1.53302e+04 -1.26070e+05 3.13318e+04 -9.47378e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 5.78343e+00 1.83277e-04 DD step 15773999 load imb.: force 18.3% Step Time Lambda 15774000 315480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93866e+03 1.21176e+04 3.62539e+01 6.20713e+01 -9.10058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46107e+04 -1.52630e+04 -1.25725e+05 3.12570e+04 -9.44680e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 -8.02804e+00 1.95369e-04 DD step 15774499 load imb.: force 20.7% Step Time Lambda 15774500 315490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85258e+03 1.20641e+04 4.83551e+01 6.58103e+01 -9.15234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48495e+04 -1.50463e+04 -1.26388e+05 3.12843e+04 -9.51040e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 -3.98918e+01 1.95421e-04 DD step 15774999 load imb.: force 20.7% Step Time Lambda 15775000 315500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04698e+03 1.23605e+04 2.96098e+01 5.57346e+01 -9.11767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48554e+04 -1.54216e+04 -1.25961e+05 3.15234e+04 -9.44375e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 -8.70571e+01 1.99419e-04 DD step 15775499 load imb.: force 21.8% Step Time Lambda 15775500 315510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02102e+03 1.23658e+04 2.83540e+01 6.06828e+01 -9.13370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44479e+04 -1.54389e+04 -1.25748e+05 3.15852e+04 -9.41626e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 2.12743e+01 2.04840e-04 DD step 15775999 load imb.: force 18.6% Step Time Lambda 15776000 315520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09870e+03 1.22676e+04 4.13527e+01 7.28356e+01 -9.13983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45420e+04 -1.51868e+04 -1.25647e+05 3.15603e+04 -9.40864e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 -1.92281e+01 2.05650e-04 DD step 15776499 load imb.: force 23.1% Step Time Lambda 15776500 315530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02228e+03 1.22345e+04 2.44863e+01 6.14567e+01 -9.15702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42325e+04 -1.53222e+04 -1.25782e+05 3.16818e+04 -9.41004e+04 Temperature Pressure (bar) Constr. rmsd 3.03052e+02 1.46131e+00 2.03489e-04 DD step 15776999 load imb.: force 21.2% Step Time Lambda 15777000 315540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96737e+03 1.22891e+04 2.19288e+01 7.06189e+01 -9.09115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52873e+04 -1.52372e+04 -1.26087e+05 3.17269e+04 -9.43601e+04 Temperature Pressure (bar) Constr. rmsd 3.03483e+02 1.59468e+02 1.94926e-04 DD step 15777499 load imb.: force 23.6% Step Time Lambda 15777500 315550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07970e+03 1.23988e+04 2.16627e+01 7.90204e+01 -9.14858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52156e+04 -1.53910e+04 -1.26513e+05 3.12289e+04 -9.52844e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 -7.39017e+01 1.94640e-04 DD step 15777999 load imb.: force 21.9% Step Time Lambda 15778000 315560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93958e+03 1.24114e+04 2.72652e+01 7.70133e+01 -9.06123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56541e+04 -1.53260e+04 -1.26137e+05 3.14598e+04 -9.46774e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 3.02757e+01 1.94148e-04 DD step 15778499 load imb.: force 22.3% Step Time Lambda 15778500 315570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94988e+03 1.22407e+04 2.58548e+01 7.13853e+01 -9.17731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45399e+04 -1.52365e+04 -1.26262e+05 3.14328e+04 -9.48289e+04 Temperature Pressure (bar) Constr. rmsd 3.00670e+02 -1.89579e+01 1.91981e-04 DD step 15778999 load imb.: force 21.4% Step Time Lambda 15779000 315580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20596e+03 1.22095e+04 3.78207e+01 6.36578e+01 -9.13675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47405e+04 -1.52949e+04 -1.25886e+05 3.13508e+04 -9.45350e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 7.34689e+00 1.85821e-04 DD step 15779499 load imb.: force 20.1% Step Time Lambda 15779500 315590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94894e+03 1.23186e+04 3.34761e+01 9.24393e+01 -9.14789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44727e+04 -1.52160e+04 -1.25774e+05 3.14713e+04 -9.43029e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 -2.56713e+01 1.98709e-04 DD step 15779999 load imb.: force 19.9% Step Time Lambda 15780000 315600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12111e+03 1.23070e+04 3.44356e+01 7.05400e+01 -9.15659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49802e+04 -1.53419e+04 -1.26355e+05 3.14566e+04 -9.48983e+04 Temperature Pressure (bar) Constr. rmsd 3.00898e+02 -1.59166e+01 2.06550e-04 DD step 15780499 load imb.: force 23.2% Step Time Lambda 15780500 315610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98369e+03 1.21744e+04 2.95469e+01 6.86777e+01 -9.16144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46779e+04 -1.52741e+04 -1.26310e+05 3.16088e+04 -9.47014e+04 Temperature Pressure (bar) Constr. rmsd 3.02353e+02 -2.31240e+01 1.98244e-04 DD step 15780999 load imb.: force 18.5% Step Time Lambda 15781000 315620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08664e+03 1.21822e+04 3.40650e+01 6.81802e+01 -9.15866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46945e+04 -1.52263e+04 -1.26136e+05 3.15371e+04 -9.45993e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 -1.53067e+01 1.92546e-04 DD step 15781499 load imb.: force 21.9% Step Time Lambda 15781500 315630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18203e+03 1.22047e+04 2.57773e+01 6.67233e+01 -9.16339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47164e+04 -1.51135e+04 -1.25985e+05 3.17133e+04 -9.42713e+04 Temperature Pressure (bar) Constr. rmsd 3.03353e+02 8.09169e+01 2.00814e-04 DD step 15781999 load imb.: force 20.3% Step Time Lambda 15782000 315640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15546e+03 1.22770e+04 2.13224e+01 5.24916e+01 -9.18307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47385e+04 -1.52710e+04 -1.26334e+05 3.14689e+04 -9.48650e+04 Temperature Pressure (bar) Constr. rmsd 3.01015e+02 2.46208e+01 1.94510e-04 DD step 15782499 load imb.: force 20.5% Step Time Lambda 15782500 315650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05799e+03 1.21960e+04 2.89289e+01 5.77163e+01 -9.09836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53087e+04 -1.52305e+04 -1.26182e+05 3.13165e+04 -9.48656e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 3.91272e+01 2.05603e-04 DD step 15782999 load imb.: force 17.1% Step Time Lambda 15783000 315660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01944e+03 1.23952e+04 2.15882e+01 6.95596e+01 -9.13523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48946e+04 -1.53602e+04 -1.26101e+05 3.15071e+04 -9.45942e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 4.11754e+01 2.01562e-04 DD step 15783499 load imb.: force 17.6% Step Time Lambda 15783500 315670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03369e+03 1.22449e+04 2.57555e+01 3.44200e+01 -9.16392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45312e+04 -1.52299e+04 -1.26061e+05 3.12025e+04 -9.48589e+04 Temperature Pressure (bar) Constr. rmsd 2.98467e+02 -6.43712e+01 1.90398e-04 DD step 15783999 load imb.: force 16.9% Step Time Lambda 15784000 315680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04752e+03 1.21973e+04 1.87047e+01 8.32356e+01 -9.17847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51495e+04 -1.53102e+04 -1.26898e+05 3.11875e+04 -9.57100e+04 Temperature Pressure (bar) Constr. rmsd 2.98324e+02 -6.21735e+01 1.89602e-04 DD step 15784499 load imb.: force 18.3% Step Time Lambda 15784500 315690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94486e+03 1.26076e+04 3.32167e+01 4.14194e+01 -9.12332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52894e+04 -1.54193e+04 -1.26315e+05 3.09518e+04 -9.53629e+04 Temperature Pressure (bar) Constr. rmsd 2.96069e+02 4.72979e+01 1.91923e-04 DD step 15784999 load imb.: force 17.6% Step Time Lambda 15785000 315700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12933e+03 1.20832e+04 3.48827e+01 4.91330e+01 -9.10306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46615e+04 -1.51864e+04 -1.25582e+05 3.14223e+04 -9.41597e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 5.90323e+01 1.94801e-04 DD step 15785499 load imb.: force 18.1% Step Time Lambda 15785500 315710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00051e+03 1.23778e+04 3.18563e+01 8.71303e+01 -9.11705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49319e+04 -1.53377e+04 -1.25943e+05 3.12883e+04 -9.46545e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 2.40355e+00 2.01570e-04 DD step 15785999 load imb.: force 19.7% Step Time Lambda 15786000 315720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13733e+03 1.23200e+04 2.57930e+01 5.78594e+01 -9.14384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45835e+04 -1.53404e+04 -1.25821e+05 3.12776e+04 -9.45438e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 -8.86564e+01 1.90880e-04 DD step 15786499 load imb.: force 19.9% Step Time Lambda 15786500 315730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15728e+03 1.22995e+04 1.99902e+01 5.91845e+01 -9.15663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51218e+04 -1.51041e+04 -1.26256e+05 3.11291e+04 -9.51273e+04 Temperature Pressure (bar) Constr. rmsd 2.97765e+02 1.02714e+02 1.89782e-04 DD step 15786999 load imb.: force 18.6% Step Time Lambda 15787000 315740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18794e+03 1.22435e+04 2.23927e+01 5.27266e+01 -9.16688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45692e+04 -1.53695e+04 -1.26101e+05 3.13845e+04 -9.47165e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -1.03485e+01 2.02280e-04 DD step 15787499 load imb.: force 20.8% Step Time Lambda 15787500 315750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05974e+03 1.21912e+04 2.06917e+01 5.57375e+01 -9.09352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48981e+04 -1.53042e+04 -1.25810e+05 3.12444e+04 -9.45656e+04 Temperature Pressure (bar) Constr. rmsd 2.98868e+02 1.22461e+02 1.99030e-04 DD step 15787999 load imb.: force 18.8% Step Time Lambda 15788000 315760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01125e+03 1.21565e+04 2.64615e+01 6.89620e+01 -9.14277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47303e+04 -1.52705e+04 -1.26165e+05 3.18884e+04 -9.42768e+04 Temperature Pressure (bar) Constr. rmsd 3.05028e+02 -2.07148e+01 2.04296e-04 DD step 15788499 load imb.: force 19.6% Step Time Lambda 15788500 315770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98154e+03 1.22013e+04 2.79811e+01 3.50211e+01 -9.14452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50359e+04 -1.51521e+04 -1.26387e+05 3.12722e+04 -9.51151e+04 Temperature Pressure (bar) Constr. rmsd 2.99134e+02 3.67704e+01 1.89144e-04 DD step 15788999 load imb.: force 19.7% Step Time Lambda 15789000 315780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10527e+03 1.24094e+04 3.25223e+01 8.79188e+01 -9.06870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52377e+04 -1.53291e+04 -1.25619e+05 3.14994e+04 -9.41193e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 1.48194e+01 2.04495e-04 DD step 15789499 load imb.: force 20.6% Step Time Lambda 15789500 315790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10371e+03 1.22697e+04 1.58102e+01 4.53857e+01 -9.08168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50242e+04 -1.53638e+04 -1.25770e+05 3.14658e+04 -9.43043e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 -6.41950e+01 1.92361e-04 DD step 15789999 load imb.: force 23.4% Step Time Lambda 15790000 315800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18946e+03 1.23340e+04 2.87753e+01 4.74893e+01 -9.18023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47103e+04 -1.53112e+04 -1.26224e+05 3.16816e+04 -9.45425e+04 Temperature Pressure (bar) Constr. rmsd 3.03050e+02 -7.64103e+01 2.05704e-04 DD step 15790499 load imb.: force 21.6% Step Time Lambda 15790500 315810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11484e+03 1.21491e+04 2.76083e+01 6.70030e+01 -9.11115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45427e+04 -1.52059e+04 -1.25502e+05 3.09231e+04 -9.45784e+04 Temperature Pressure (bar) Constr. rmsd 2.95794e+02 -5.21971e+01 1.86967e-04 DD step 15790999 load imb.: force 22.5% Step Time Lambda 15791000 315820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02528e+03 1.22724e+04 2.56903e+01 5.96578e+01 -9.13293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47574e+04 -1.52430e+04 -1.25947e+05 3.13199e+04 -9.46268e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 4.78239e+01 1.88544e-04 DD step 15791499 load imb.: force 22.0% Step Time Lambda 15791500 315830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00121e+03 1.23756e+04 4.02111e+01 6.55112e+01 -9.16890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50961e+04 -1.52616e+04 -1.26564e+05 3.10816e+04 -9.54825e+04 Temperature Pressure (bar) Constr. rmsd 2.97311e+02 -5.03868e+01 1.93891e-04 DD step 15791999 load imb.: force 20.3% Step Time Lambda 15792000 315840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05302e+03 1.21036e+04 1.72822e+01 6.01847e+01 -9.11743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50623e+04 -1.52852e+04 -1.26288e+05 3.14468e+04 -9.48409e+04 Temperature Pressure (bar) Constr. rmsd 3.00804e+02 -1.78473e+01 1.94266e-04 DD step 15792499 load imb.: force 21.2% Step Time Lambda 15792500 315850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07847e+03 1.21090e+04 2.41100e+01 7.91799e+01 -9.08571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49268e+04 -1.51626e+04 -1.25656e+05 3.16114e+04 -9.40444e+04 Temperature Pressure (bar) Constr. rmsd 3.02379e+02 8.53705e+00 1.89572e-04 DD step 15792999 load imb.: force 19.6% Step Time Lambda 15793000 315860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21467e+03 1.23169e+04 2.74363e+01 6.07247e+01 -9.17109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52973e+04 -1.53970e+04 -1.26785e+05 3.12678e+04 -9.55177e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 6.05699e+01 1.94463e-04 DD step 15793499 load imb.: force 20.6% Step Time Lambda 15793500 315870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13485e+03 1.21200e+04 1.30979e+01 5.76960e+01 -9.13864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51373e+04 -1.52996e+04 -1.26498e+05 3.09561e+04 -9.55416e+04 Temperature Pressure (bar) Constr. rmsd 2.96110e+02 7.93248e+01 1.85590e-04 DD step 15793999 load imb.: force 20.8% Step Time Lambda 15794000 315880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19949e+03 1.22540e+04 1.98305e+01 6.30220e+01 -9.18382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49826e+04 -1.54075e+04 -1.26692e+05 3.10118e+04 -9.56801e+04 Temperature Pressure (bar) Constr. rmsd 2.96643e+02 -4.74559e+01 1.92171e-04 DD step 15794499 load imb.: force 18.5% Step Time Lambda 15794500 315890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15401e+03 1.22278e+04 2.99297e+01 6.96207e+01 -9.07559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54725e+04 -1.51851e+04 -1.25932e+05 3.14197e+04 -9.45125e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 3.57093e+01 1.98933e-04 DD step 15794999 load imb.: force 21.1% Step Time Lambda 15795000 315900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97164e+03 1.22565e+04 2.32880e+01 6.82802e+01 -9.10644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49200e+04 -1.53127e+04 -1.25977e+05 3.15153e+04 -9.44621e+04 Temperature Pressure (bar) Constr. rmsd 3.01459e+02 8.28701e+01 1.85338e-04 DD step 15795499 load imb.: force 22.2% Step Time Lambda 15795500 315910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09483e+03 1.23760e+04 3.19356e+01 6.53801e+01 -9.08799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53850e+04 -1.53234e+04 -1.26020e+05 3.14460e+04 -9.45742e+04 Temperature Pressure (bar) Constr. rmsd 3.00796e+02 -6.16250e+01 1.89672e-04 DD step 15795999 load imb.: force 19.9% Step Time Lambda 15796000 315920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22980e+03 1.20727e+04 2.07729e+01 6.10519e+01 -9.16869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45233e+04 -1.51798e+04 -1.26006e+05 3.17102e+04 -9.42955e+04 Temperature Pressure (bar) Constr. rmsd 3.03324e+02 -2.37231e+01 1.97446e-04 DD step 15796499 load imb.: force 20.1% Step Time Lambda 15796500 315930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97289e+03 1.22772e+04 3.08358e+01 6.90399e+01 -9.10924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49240e+04 -1.52339e+04 -1.25900e+05 3.11108e+04 -9.47895e+04 Temperature Pressure (bar) Constr. rmsd 2.97590e+02 5.43998e+01 1.88119e-04 DD step 15796999 load imb.: force 18.2% Step Time Lambda 15797000 315940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93688e+03 1.21449e+04 4.02555e+01 7.32755e+01 -9.11538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52103e+04 -1.51740e+04 -1.26343e+05 3.13010e+04 -9.50418e+04 Temperature Pressure (bar) Constr. rmsd 2.99409e+02 4.32588e+00 1.96011e-04 DD step 15797499 load imb.: force 21.2% Step Time Lambda 15797500 315950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94119e+03 1.19741e+04 2.58702e+01 7.10181e+01 -9.09434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46948e+04 -1.51382e+04 -1.25764e+05 3.14661e+04 -9.42981e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 -9.47648e+01 1.99029e-04 DD step 15797999 load imb.: force 17.7% Step Time Lambda 15798000 315960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06502e+03 1.22976e+04 3.61076e+01 6.07973e+01 -9.15955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48238e+04 -1.52607e+04 -1.26220e+05 3.10166e+04 -9.52039e+04 Temperature Pressure (bar) Constr. rmsd 2.96688e+02 -5.57525e+01 1.83190e-04 DD step 15798499 load imb.: force 19.9% Step Time Lambda 15798500 315970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12517e+03 1.24376e+04 2.69423e+01 7.25812e+01 -9.11767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50609e+04 -1.53656e+04 -1.25941e+05 3.15628e+04 -9.43781e+04 Temperature Pressure (bar) Constr. rmsd 3.01914e+02 -7.82214e+01 2.15393e-04 DD step 15798999 load imb.: force 18.2% Step Time Lambda 15799000 315980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01183e+03 1.24914e+04 2.85439e+01 5.87350e+01 -9.06852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52690e+04 -1.53973e+04 -1.25761e+05 3.14235e+04 -9.43375e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 -7.26724e+00 1.96565e-04 DD step 15799499 load imb.: force 23.7% Step Time Lambda 15799500 315990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10554e+03 1.22222e+04 1.95753e+01 8.29595e+01 -9.11848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50677e+04 -1.52678e+04 -1.26090e+05 3.10667e+04 -9.50233e+04 Temperature Pressure (bar) Constr. rmsd 2.97168e+02 -2.78024e+01 1.97469e-04 DD step 15799999 load imb.: force 22.9% Step Time Lambda 15800000 316000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98971e+03 1.22895e+04 2.48162e+01 5.79879e+01 -9.13396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50072e+04 -1.52296e+04 -1.26214e+05 3.11479e+04 -9.50664e+04 Temperature Pressure (bar) Constr. rmsd 2.97945e+02 -4.04478e+01 2.01061e-04 DD step 15800499 load imb.: force 19.3% Step Time Lambda 15800500 316010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10669e+03 1.23922e+04 3.29981e+01 6.25312e+01 -9.16115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48904e+04 -1.53064e+04 -1.26214e+05 3.17295e+04 -9.44843e+04 Temperature Pressure (bar) Constr. rmsd 3.03508e+02 7.07797e+01 1.95396e-04 DD step 15800999 load imb.: force 18.6% Step Time Lambda 15801000 316020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04783e+03 1.20851e+04 2.46059e+01 4.53199e+01 -9.13886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45435e+04 -1.50480e+04 -1.25777e+05 3.10518e+04 -9.47254e+04 Temperature Pressure (bar) Constr. rmsd 2.97026e+02 -8.16800e+00 1.80014e-04 DD step 15801499 load imb.: force 21.8% Step Time Lambda 15801500 316030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95985e+03 1.23116e+04 2.52297e+01 4.49427e+01 -9.12835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45701e+04 -1.52499e+04 -1.25762e+05 3.06751e+04 -9.50868e+04 Temperature Pressure (bar) Constr. rmsd 2.93422e+02 -7.87551e+01 1.89243e-04 DD step 15801999 load imb.: force 20.8% Step Time Lambda 15802000 316040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99156e+03 1.22045e+04 2.79477e+01 7.92646e+01 -9.14145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44671e+04 -1.52480e+04 -1.25826e+05 3.12174e+04 -9.46089e+04 Temperature Pressure (bar) Constr. rmsd 2.98610e+02 1.25970e+01 1.93831e-04 DD step 15802499 load imb.: force 16.7% Step Time Lambda 15802500 316050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10875e+03 1.22609e+04 2.84632e+01 6.25649e+01 -9.08461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52503e+04 -1.53121e+04 -1.25948e+05 3.12248e+04 -9.47231e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 8.04630e+01 1.92578e-04 DD step 15802999 load imb.: force 16.0% Step Time Lambda 15803000 316060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25189e+03 1.22663e+04 1.88143e+01 6.38207e+01 -9.13425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51864e+04 -1.53242e+04 -1.26252e+05 3.12719e+04 -9.49803e+04 Temperature Pressure (bar) Constr. rmsd 2.99131e+02 5.78996e+01 1.92792e-04 DD step 15803499 load imb.: force 18.7% Step Time Lambda 15803500 316070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17403e+03 1.24344e+04 3.02660e+01 8.20939e+01 -9.16757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49561e+04 -1.53379e+04 -1.26249e+05 3.15563e+04 -9.46926e+04 Temperature Pressure (bar) Constr. rmsd 3.01852e+02 2.81804e+01 1.84341e-04 DD step 15803999 load imb.: force 22.9% Step Time Lambda 15804000 316080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83165e+03 1.20696e+04 2.35992e+01 8.48394e+01 -9.10391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45879e+04 -1.51254e+04 -1.25743e+05 3.09047e+04 -9.48380e+04 Temperature Pressure (bar) Constr. rmsd 2.95618e+02 5.62357e+01 1.94889e-04 DD step 15804499 load imb.: force 21.6% Step Time Lambda 15804500 316090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02924e+03 1.25176e+04 3.54470e+01 5.47077e+01 -9.09069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53308e+04 -1.52914e+04 -1.25892e+05 3.13533e+04 -9.45388e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 1.01098e+02 1.95531e-04 DD step 15804999 load imb.: force 18.0% Step Time Lambda 15805000 316100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93080e+03 1.24100e+04 2.21573e+01 6.37084e+01 -9.10435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51619e+04 -1.52689e+04 -1.26048e+05 3.15585e+04 -9.44892e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 -2.80989e+01 1.94464e-04 DD step 15805499 load imb.: force 17.5% Step Time Lambda 15805500 316110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11732e+03 1.22533e+04 2.55941e+01 5.59632e+01 -9.11058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53504e+04 -1.53265e+04 -1.26331e+05 3.14376e+04 -9.48929e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 -6.37122e+01 2.04003e-04 DD step 15805999 load imb.: force 18.8% Step Time Lambda 15806000 316120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09424e+03 1.21341e+04 3.80320e+01 5.91257e+01 -9.08288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47959e+04 -1.52966e+04 -1.25596e+05 3.16778e+04 -9.39180e+04 Temperature Pressure (bar) Constr. rmsd 3.03013e+02 2.38080e+01 1.91750e-04 DD step 15806499 load imb.: force 18.5% Step Time Lambda 15806500 316130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91639e+03 1.21838e+04 3.02330e+01 7.27539e+01 -9.09266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49983e+04 -1.52644e+04 -1.25986e+05 3.15228e+04 -9.44634e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 3.29606e+01 1.88795e-04 DD step 15806999 load imb.: force 17.2% Step Time Lambda 15807000 316140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06635e+03 1.21943e+04 3.25270e+01 5.89758e+01 -9.13299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45445e+04 -1.51127e+04 -1.25635e+05 3.11194e+04 -9.45156e+04 Temperature Pressure (bar) Constr. rmsd 2.97672e+02 2.44799e+01 1.90419e-04 DD step 15807499 load imb.: force 21.7% Step Time Lambda 15807500 316150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90616e+03 1.21374e+04 2.96932e+01 5.99485e+01 -9.08838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49981e+04 -1.52667e+04 -1.26015e+05 3.15443e+04 -9.44710e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 5.07926e+01 1.99180e-04 DD step 15807999 load imb.: force 22.5% Step Time Lambda 15808000 316160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22217e+03 1.22941e+04 3.11988e+01 6.57900e+01 -9.11431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56022e+04 -1.53754e+04 -1.26507e+05 3.10961e+04 -9.54113e+04 Temperature Pressure (bar) Constr. rmsd 2.97450e+02 6.28695e+01 1.98777e-04 DD step 15808499 load imb.: force 18.8% Step Time Lambda 15808500 316170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05642e+03 1.21752e+04 2.09933e+01 7.91608e+01 -9.12798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47106e+04 -1.51577e+04 -1.25816e+05 3.16770e+04 -9.41394e+04 Temperature Pressure (bar) Constr. rmsd 3.03006e+02 6.91427e+00 1.95131e-04 DD step 15808999 load imb.: force 22.6% Step Time Lambda 15809000 316180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19399e+03 1.21970e+04 4.64415e+01 7.23209e+01 -9.11215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47447e+04 -1.52144e+04 -1.25571e+05 3.12307e+04 -9.43401e+04 Temperature Pressure (bar) Constr. rmsd 2.98737e+02 9.84516e+00 2.06047e-04 DD step 15809499 load imb.: force 22.7% Step Time Lambda 15809500 316190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09118e+03 1.22675e+04 2.61096e+01 7.05530e+01 -9.07049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48300e+04 -1.52769e+04 -1.25356e+05 3.12606e+04 -9.40958e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 -8.60678e+01 2.06488e-04 DD step 15809999 load imb.: force 20.5% Step Time Lambda 15810000 316200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00044e+03 1.23052e+04 1.60973e+01 6.77988e+01 -9.03776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53154e+04 -1.53272e+04 -1.25631e+05 3.10724e+04 -9.45582e+04 Temperature Pressure (bar) Constr. rmsd 2.97222e+02 7.47160e+01 1.87327e-04 DD step 15810499 load imb.: force 19.0% Step Time Lambda 15810500 316210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26387e+03 1.20092e+04 3.22373e+01 6.04545e+01 -9.13580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44766e+04 -1.51314e+04 -1.25600e+05 3.15621e+04 -9.40381e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 -3.10049e+01 1.93317e-04 DD step 15810999 load imb.: force 19.3% Step Time Lambda 15811000 316220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14743e+03 1.20598e+04 2.12906e+01 6.69652e+01 -9.05805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50697e+04 -1.53893e+04 -1.25744e+05 3.12710e+04 -9.44730e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 2.97230e+01 1.91989e-04 DD step 15811499 load imb.: force 19.5% Step Time Lambda 15811500 316230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88926e+03 1.22779e+04 1.36847e+01 6.19240e+01 -9.11992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45641e+04 -1.51798e+04 -1.25700e+05 3.09088e+04 -9.47916e+04 Temperature Pressure (bar) Constr. rmsd 2.95658e+02 -6.62117e+01 1.80452e-04 DD step 15811999 load imb.: force 18.3% Step Time Lambda 15812000 316240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08953e+03 1.22179e+04 2.94802e+01 6.30594e+01 -9.03307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52055e+04 -1.52258e+04 -1.25362e+05 3.15450e+04 -9.38171e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 1.08217e+02 1.87011e-04 DD step 15812499 load imb.: force 19.5% Step Time Lambda 15812500 316250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05582e+03 1.22431e+04 1.50112e+01 7.76505e+01 -9.12262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53116e+04 -1.51378e+04 -1.26284e+05 3.12445e+04 -9.50396e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 2.34997e+01 1.89596e-04 DD step 15812999 load imb.: force 18.6% Step Time Lambda 15813000 316260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07645e+03 1.23896e+04 4.16175e+01 5.52370e+01 -9.16028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50920e+04 -1.53370e+04 -1.26469e+05 3.15367e+04 -9.49321e+04 Temperature Pressure (bar) Constr. rmsd 3.01664e+02 -6.49317e+01 1.93043e-04 DD step 15813499 load imb.: force 16.9% Step Time Lambda 15813500 316270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99608e+03 1.24879e+04 3.42704e+01 3.90470e+01 -9.07251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51462e+04 -1.53320e+04 -1.25646e+05 3.12050e+04 -9.44410e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 -9.54506e+01 1.84273e-04 DD step 15813999 load imb.: force 18.1% Step Time Lambda 15814000 316280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85855e+03 1.22096e+04 2.19455e+01 4.86941e+01 -9.08852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44834e+04 -1.50933e+04 -1.25323e+05 3.11390e+04 -9.41841e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 3.38794e+01 1.95464e-04 DD step 15814499 load imb.: force 18.9% Step Time Lambda 15814500 316290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01231e+03 1.23670e+04 2.83508e+01 5.61866e+01 -9.07344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50379e+04 -1.53290e+04 -1.25637e+05 3.14344e+04 -9.42030e+04 Temperature Pressure (bar) Constr. rmsd 3.00685e+02 -7.27188e+01 2.00828e-04 DD step 15814999 load imb.: force 20.3% Step Time Lambda 15815000 316300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03041e+03 1.22822e+04 2.83355e+01 4.99840e+01 -9.10472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46222e+04 -1.51168e+04 -1.25395e+05 3.14753e+04 -9.39201e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 1.84237e+00 2.00367e-04 DD step 15815499 load imb.: force 19.1% Step Time Lambda 15815500 316310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12915e+03 1.22907e+04 3.78697e+01 6.38487e+01 -9.14039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45207e+04 -1.52989e+04 -1.25702e+05 3.18920e+04 -9.38099e+04 Temperature Pressure (bar) Constr. rmsd 3.05062e+02 -2.43682e+01 2.04567e-04 DD step 15815999 load imb.: force 18.8% Step Time Lambda 15816000 316320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14331e+03 1.22360e+04 2.36510e+01 5.63602e+01 -9.12224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52454e+04 -1.52702e+04 -1.26279e+05 3.16054e+04 -9.46733e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 4.29669e+01 1.92624e-04 DD step 15816499 load imb.: force 22.7% Step Time Lambda 15816500 316330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10573e+03 1.20989e+04 3.35167e+01 5.89763e+01 -9.11660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43198e+04 -1.51707e+04 -1.25359e+05 3.12255e+04 -9.41339e+04 Temperature Pressure (bar) Constr. rmsd 2.98687e+02 9.03619e+01 2.00531e-04 DD step 15816999 load imb.: force 18.4% Step Time Lambda 15817000 316340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99567e+03 1.20752e+04 3.24543e+01 6.35254e+01 -9.09907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46568e+04 -1.51496e+04 -1.25630e+05 3.16440e+04 -9.39863e+04 Temperature Pressure (bar) Constr. rmsd 3.02690e+02 1.68141e+02 1.96082e-04 DD step 15817499 load imb.: force 19.8% Step Time Lambda 15817500 316350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26468e+03 1.21845e+04 2.74043e+01 5.69770e+01 -9.13492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44940e+04 -1.52495e+04 -1.25559e+05 3.14946e+04 -9.40646e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 2.48006e+01 2.05234e-04 DD step 15817999 load imb.: force 21.0% Step Time Lambda 15818000 316360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09548e+03 1.22167e+04 2.92027e+01 7.09327e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45397e+04 -1.52164e+04 -1.25443e+05 3.12684e+04 -9.41744e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 -4.42600e-02 1.81931e-04 DD step 15818499 load imb.: force 20.0% Step Time Lambda 15818500 316370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97077e+03 1.23800e+04 3.28353e+01 7.08085e+01 -9.13146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52077e+04 -1.53795e+04 -1.26447e+05 3.10823e+04 -9.53651e+04 Temperature Pressure (bar) Constr. rmsd 2.97317e+02 1.56788e+01 1.89942e-04 DD step 15818999 load imb.: force 18.5% Step Time Lambda 15819000 316380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91760e+03 1.24079e+04 2.93294e+01 5.90975e+01 -9.13256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47291e+04 -1.53051e+04 -1.25946e+05 3.13798e+04 -9.45661e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 -1.46614e+02 1.86832e-04 DD step 15819499 load imb.: force 23.8% Step Time Lambda 15819500 316390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05564e+03 1.22201e+04 2.98863e+01 3.74744e+01 -9.18518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49761e+04 -1.50905e+04 -1.26575e+05 3.08950e+04 -9.56802e+04 Temperature Pressure (bar) Constr. rmsd 2.95526e+02 -5.57640e+01 1.92957e-04 DD step 15819999 load imb.: force 20.1% Step Time Lambda 15820000 316400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01906e+03 1.23830e+04 2.14456e+01 7.96607e+01 -9.10561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47783e+04 -1.52476e+04 -1.25579e+05 3.12180e+04 -9.43608e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 -6.59830e+01 1.89206e-04 DD step 15820499 load imb.: force 20.3% Step Time Lambda 15820500 316410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92255e+03 1.21773e+04 1.59686e+01 6.48490e+01 -9.09582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50971e+04 -1.51980e+04 -1.26073e+05 3.18527e+04 -9.42199e+04 Temperature Pressure (bar) Constr. rmsd 3.04687e+02 6.00711e+01 2.04412e-04 DD step 15820999 load imb.: force 20.3% Step Time Lambda 15821000 316420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07411e+03 1.22613e+04 2.35833e+01 8.49492e+01 -9.09229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50018e+04 -1.52721e+04 -1.25753e+05 3.16560e+04 -9.40969e+04 Temperature Pressure (bar) Constr. rmsd 3.02805e+02 1.05808e+02 2.02293e-04 DD step 15821499 load imb.: force 20.3% Step Time Lambda 15821500 316430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17520e+03 1.21998e+04 2.65292e+01 7.33776e+01 -9.06570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43232e+04 -1.52846e+04 -1.24790e+05 3.11635e+04 -9.36265e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 -1.64871e+01 1.92904e-04 DD step 15821999 load imb.: force 20.8% Step Time Lambda 15822000 316440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06078e+03 1.23391e+04 3.66668e+01 5.84719e+01 -9.15091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46998e+04 -1.51850e+04 -1.25899e+05 3.10528e+04 -9.48461e+04 Temperature Pressure (bar) Constr. rmsd 2.97035e+02 -1.81683e+01 1.92142e-04 DD step 15822499 load imb.: force 19.5% Step Time Lambda 15822500 316450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06560e+03 1.23806e+04 3.25604e+01 7.27506e+01 -9.14106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45030e+04 -1.52849e+04 -1.25647e+05 3.12866e+04 -9.43603e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 -2.85573e+01 1.93754e-04 DD step 15822999 load imb.: force 21.6% Step Time Lambda 15823000 316460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13239e+03 1.22235e+04 2.43555e+01 7.91595e+01 -9.11599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44859e+04 -1.52242e+04 -1.25411e+05 3.09843e+04 -9.44263e+04 Temperature Pressure (bar) Constr. rmsd 2.96380e+02 -1.26225e+02 1.95716e-04 DD step 15823499 load imb.: force 17.2% Step Time Lambda 15823500 316470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99526e+03 1.23920e+04 2.84479e+01 8.05577e+01 -9.15696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45656e+04 -1.52335e+04 -1.25872e+05 3.11829e+04 -9.46895e+04 Temperature Pressure (bar) Constr. rmsd 2.98280e+02 -9.55941e+01 1.90473e-04 DD step 15823999 load imb.: force 18.5% Step Time Lambda 15824000 316480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13099e+03 1.20615e+04 4.40013e+01 7.11999e+01 -9.19746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43186e+04 -1.50663e+04 -1.26052e+05 3.10350e+04 -9.50168e+04 Temperature Pressure (bar) Constr. rmsd 2.96865e+02 5.52163e+00 2.03010e-04 DD step 15824499 load imb.: force 23.3% Step Time Lambda 15824500 316490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05306e+03 1.23007e+04 2.07886e+01 5.93767e+01 -9.10226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48482e+04 -1.52253e+04 -1.25662e+05 3.11265e+04 -9.45358e+04 Temperature Pressure (bar) Constr. rmsd 2.97740e+02 -3.89188e+01 1.89429e-04 DD step 15824999 load imb.: force 21.5% Step Time Lambda 15825000 316500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84291e+03 1.23235e+04 2.47497e+01 6.27917e+01 -9.07481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45839e+04 -1.52465e+04 -1.25325e+05 3.10042e+04 -9.43204e+04 Temperature Pressure (bar) Constr. rmsd 2.96570e+02 -7.04695e+01 1.92338e-04 DD step 15825499 load imb.: force 17.3% Step Time Lambda 15825500 316510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12355e+03 1.22177e+04 3.20706e+01 6.87497e+01 -9.13252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47761e+04 -1.52540e+04 -1.25913e+05 3.17330e+04 -9.41802e+04 Temperature Pressure (bar) Constr. rmsd 3.03542e+02 -7.04110e+01 1.98131e-04 DD step 15825999 load imb.: force 23.6% Step Time Lambda 15826000 316520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92289e+03 1.23830e+04 2.55973e+01 5.65056e+01 -9.11784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50480e+04 -1.52290e+04 -1.26067e+05 3.11470e+04 -9.49205e+04 Temperature Pressure (bar) Constr. rmsd 2.97936e+02 -1.80975e+01 1.93721e-04 DD step 15826499 load imb.: force 18.6% Step Time Lambda 15826500 316530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00266e+03 1.20966e+04 1.90122e+01 6.91407e+01 -9.14251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45567e+04 -1.51326e+04 -1.25927e+05 3.11591e+04 -9.47679e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 -1.10961e+01 1.90300e-04 DD step 15826999 load imb.: force 19.4% Step Time Lambda 15827000 316540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05750e+03 1.19640e+04 3.34523e+01 6.61867e+01 -9.06438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42016e+04 -1.52449e+04 -1.24969e+05 3.16860e+04 -9.32831e+04 Temperature Pressure (bar) Constr. rmsd 3.03092e+02 1.56037e+01 1.95301e-04 DD step 15827499 load imb.: force 17.7% Step Time Lambda 15827500 316550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14056e+03 1.21574e+04 3.01833e+01 4.85042e+01 -9.11249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48889e+04 -1.53048e+04 -1.25942e+05 3.12471e+04 -9.46948e+04 Temperature Pressure (bar) Constr. rmsd 2.98894e+02 -2.43711e+01 1.94789e-04 DD step 15827999 load imb.: force 20.1% Step Time Lambda 15828000 316560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01870e+03 1.22227e+04 2.62932e+01 5.57507e+01 -9.12215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45138e+04 -1.53577e+04 -1.25770e+05 3.14015e+04 -9.43681e+04 Temperature Pressure (bar) Constr. rmsd 3.00371e+02 1.68409e+01 1.88987e-04 DD step 15828499 load imb.: force 19.8% Step Time Lambda 15828500 316570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09094e+03 1.23825e+04 1.81923e+01 5.39656e+01 -9.06814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56779e+04 -1.53326e+04 -1.26146e+05 3.07704e+04 -9.53759e+04 Temperature Pressure (bar) Constr. rmsd 2.94333e+02 1.13079e+02 1.94016e-04 DD step 15828999 load imb.: force 20.7% Step Time Lambda 15829000 316580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15863e+03 1.24639e+04 1.56612e+01 7.45301e+01 -9.13533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48253e+04 -1.55148e+04 -1.25981e+05 3.11896e+04 -9.47910e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 -3.60460e+01 1.92541e-04 DD step 15829499 load imb.: force 17.6% Step Time Lambda 15829500 316590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09977e+03 1.20629e+04 4.76164e+01 5.60284e+01 -9.04787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45825e+04 -1.51968e+04 -1.24992e+05 3.17942e+04 -9.31976e+04 Temperature Pressure (bar) Constr. rmsd 3.04127e+02 -2.45942e+01 1.95111e-04 DD step 15829999 load imb.: force 19.2% Step Time Lambda 15830000 316600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04867e+03 1.22336e+04 1.55290e+01 4.74584e+01 -9.16751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51033e+04 -1.53252e+04 -1.26758e+05 3.14008e+04 -9.53576e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 1.11032e+02 2.09217e-04 DD step 15830499 load imb.: force 18.6% Step Time Lambda 15830500 316610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98273e+03 1.24392e+04 2.74628e+01 5.02343e+01 -9.12498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55871e+04 -1.53409e+04 -1.26678e+05 3.14190e+04 -9.52592e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 -2.03237e+00 1.95505e-04 DD step 15830999 load imb.: force 19.0% Step Time Lambda 15831000 316620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02462e+03 1.22660e+04 2.50077e+01 3.88477e+01 -9.15219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48106e+04 -1.53338e+04 -1.26312e+05 3.13503e+04 -9.49615e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 1.52945e+00 1.92329e-04 DD step 15831499 load imb.: force 17.7% Step Time Lambda 15831500 316630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13777e+03 1.23228e+04 2.58648e+01 4.57117e+01 -9.12594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53115e+04 -1.52951e+04 -1.26334e+05 3.12359e+04 -9.50979e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 -8.20466e+01 1.90066e-04 DD step 15831999 load imb.: force 18.8% Step Time Lambda 15832000 316640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29016e+03 1.20806e+04 4.29931e+01 3.85907e+01 -9.14873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49283e+04 -1.51825e+04 -1.26146e+05 3.14000e+04 -9.47458e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -2.73766e+01 1.89344e-04 DD step 15832499 load imb.: force 20.4% Step Time Lambda 15832500 316650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94954e+03 1.21745e+04 1.96842e+01 6.33642e+01 -9.12900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44571e+04 -1.52022e+04 -1.25742e+05 3.11206e+04 -9.46216e+04 Temperature Pressure (bar) Constr. rmsd 2.97683e+02 -1.07027e+02 1.88989e-04 DD step 15832999 load imb.: force 18.2% Step Time Lambda 15833000 316660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14402e+03 1.22215e+04 2.78146e+01 5.12519e+01 -9.11099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47160e+04 -1.52837e+04 -1.25665e+05 3.12698e+04 -9.43953e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 1.00441e+02 1.96279e-04 DD step 15833499 load imb.: force 17.9% Step Time Lambda 15833500 316670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00221e+03 1.24107e+04 3.44178e+01 7.44713e+01 -9.11007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55027e+04 -1.53359e+04 -1.26418e+05 3.13728e+04 -9.50448e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 1.61214e+01 1.89407e-04 DD step 15833999 load imb.: force 20.6% Step Time Lambda 15834000 316680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05910e+03 1.23501e+04 3.31908e+01 4.93615e+01 -9.15611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55872e+04 -1.52954e+04 -1.26952e+05 3.14608e+04 -9.54911e+04 Temperature Pressure (bar) Constr. rmsd 3.00938e+02 3.92958e+01 2.02180e-04 DD step 15834499 load imb.: force 20.7% Step Time Lambda 15834500 316690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97894e+03 1.22080e+04 3.63738e+01 7.94853e+01 -9.09398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47434e+04 -1.52874e+04 -1.25668e+05 3.11280e+04 -9.45398e+04 Temperature Pressure (bar) Constr. rmsd 2.97754e+02 4.34992e+01 1.85396e-04 DD step 15834999 load imb.: force 18.6% Step Time Lambda 15835000 316700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02906e+03 1.23081e+04 2.18835e+01 5.84811e+01 -9.09720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43500e+04 -1.52470e+04 -1.25151e+05 3.15930e+04 -9.35585e+04 Temperature Pressure (bar) Constr. rmsd 3.02202e+02 3.26011e+01 2.10817e-04 DD step 15835499 load imb.: force 19.4% Step Time Lambda 15835500 316710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16783e+03 1.21738e+04 5.47227e+01 6.39349e+01 -9.13837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44165e+04 -1.52373e+04 -1.25577e+05 3.16904e+04 -9.38868e+04 Temperature Pressure (bar) Constr. rmsd 3.03134e+02 -6.77895e+01 1.81177e-04 DD step 15835999 load imb.: force 19.6% Step Time Lambda 15836000 316720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04154e+03 1.20489e+04 2.39360e+01 6.85368e+01 -9.14535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49893e+04 -1.53043e+04 -1.26564e+05 3.15872e+04 -9.49769e+04 Temperature Pressure (bar) Constr. rmsd 3.02147e+02 4.84151e+01 2.00784e-04 DD step 15836499 load imb.: force 20.1% Step Time Lambda 15836500 316730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12486e+03 1.23430e+04 2.16929e+01 5.10836e+01 -9.15635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50083e+04 -1.51150e+04 -1.26146e+05 3.16430e+04 -9.45032e+04 Temperature Pressure (bar) Constr. rmsd 3.02681e+02 -3.28029e+01 1.95277e-04 DD step 15836999 load imb.: force 18.2% Step Time Lambda 15837000 316740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12201e+03 1.22113e+04 2.29502e+01 6.01002e+01 -9.13628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46760e+04 -1.51550e+04 -1.25777e+05 3.12720e+04 -9.45054e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 -4.56873e+01 1.80935e-04 DD step 15837499 load imb.: force 17.6% Step Time Lambda 15837500 316750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27098e+03 1.22928e+04 1.68826e+01 5.51731e+01 -9.08951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45290e+04 -1.52211e+04 -1.25009e+05 3.17632e+04 -9.32462e+04 Temperature Pressure (bar) Constr. rmsd 3.03830e+02 -1.94519e+01 1.97561e-04 DD step 15837999 load imb.: force 18.2% Step Time Lambda 15838000 316760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29326e+03 1.23485e+04 3.96432e+01 5.24025e+01 -9.10556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51155e+04 -1.53903e+04 -1.25828e+05 3.11776e+04 -9.46501e+04 Temperature Pressure (bar) Constr. rmsd 2.98229e+02 -1.27209e+01 1.86107e-04 DD step 15838499 load imb.: force 19.0% Step Time Lambda 15838500 316770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18213e+03 1.23480e+04 9.84394e+00 6.47460e+01 -9.12509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49803e+04 -1.53854e+04 -1.26012e+05 3.18938e+04 -9.41180e+04 Temperature Pressure (bar) Constr. rmsd 3.05080e+02 -1.32540e+01 1.94781e-04 DD step 15838999 load imb.: force 17.9% Step Time Lambda 15839000 316780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12520e+03 1.21208e+04 2.32497e+01 7.86585e+01 -9.12745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43581e+04 -1.51561e+04 -1.25441e+05 3.14041e+04 -9.40368e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 7.29255e+01 1.90746e-04 DD step 15839499 load imb.: force 19.7% Step Time Lambda 15839500 316790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06348e+03 1.21535e+04 2.03329e+01 4.40582e+01 -9.17578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42939e+04 -1.50212e+04 -1.25792e+05 3.12940e+04 -9.44975e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 2.43896e+01 1.99888e-04 DD step 15839999 load imb.: force 23.4% Step Time Lambda 15840000 316800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23718e+03 1.22609e+04 3.14185e+01 4.71050e+01 -9.05759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57397e+04 -1.52743e+04 -1.26013e+05 3.14578e+04 -9.45555e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 1.27416e+01 1.93970e-04 DD step 15840499 load imb.: force 18.8% Step Time Lambda 15840500 316810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22622e+03 1.23435e+04 2.17580e+01 5.82896e+01 -9.17824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53641e+04 -1.53976e+04 -1.26894e+05 3.14900e+04 -9.54043e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 5.51322e+01 1.96213e-04 DD step 15840999 load imb.: force 21.2% Step Time Lambda 15841000 316820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13203e+03 1.21381e+04 1.98794e+01 7.13964e+01 -9.22042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43502e+04 -1.52461e+04 -1.26439e+05 3.13545e+04 -9.50846e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 -1.99369e+01 1.88158e-04 DD step 15841499 load imb.: force 18.1% Step Time Lambda 15841500 316830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19848e+03 1.22737e+04 3.13096e+01 4.87796e+01 -9.12415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51962e+04 -1.53457e+04 -1.26231e+05 3.11173e+04 -9.51138e+04 Temperature Pressure (bar) Constr. rmsd 2.97652e+02 -6.83179e+01 1.97505e-04 DD step 15841999 load imb.: force 18.3% Step Time Lambda 15842000 316840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29179e+03 1.24043e+04 3.04858e+01 6.83862e+01 -9.14564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49935e+04 -1.54333e+04 -1.26088e+05 3.17015e+04 -9.43867e+04 Temperature Pressure (bar) Constr. rmsd 3.03240e+02 1.34572e+01 1.94052e-04 DD step 15842499 load imb.: force 20.3% Step Time Lambda 15842500 316850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06928e+03 1.22613e+04 3.14775e+01 5.19731e+01 -9.13681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49445e+04 -1.53272e+04 -1.26226e+05 3.16116e+04 -9.46142e+04 Temperature Pressure (bar) Constr. rmsd 3.02380e+02 5.13751e+01 1.93338e-04 DD step 15842999 load imb.: force 21.3% Step Time Lambda 15843000 316860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00836e+03 1.21138e+04 2.40284e+01 4.28629e+01 -9.09405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48306e+04 -1.51341e+04 -1.25716e+05 3.15459e+04 -9.41704e+04 Temperature Pressure (bar) Constr. rmsd 3.01752e+02 1.12256e+02 2.04751e-04 DD step 15843499 load imb.: force 19.4% Step Time Lambda 15843500 316870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11330e+03 1.20504e+04 2.76143e+01 7.81892e+01 -9.04439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48153e+04 -1.53555e+04 -1.25345e+05 3.08904e+04 -9.44548e+04 Temperature Pressure (bar) Constr. rmsd 2.95482e+02 -1.09573e+01 1.85503e-04 DD step 15843999 load imb.: force 19.6% Step Time Lambda 15844000 316880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01864e+03 1.22058e+04 2.61778e+01 5.23374e+01 -9.09119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54057e+04 -1.51731e+04 -1.26188e+05 3.12429e+04 -9.49450e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 6.55782e+01 1.93821e-04 DD step 15844499 load imb.: force 18.6% Step Time Lambda 15844500 316890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98468e+03 1.20479e+04 2.51558e+01 6.30009e+01 -9.10204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38824e+04 -1.49489e+04 -1.24731e+05 3.12758e+04 -9.34551e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 5.16093e-01 1.86456e-04 DD step 15844999 load imb.: force 20.4% Step Time Lambda 15845000 316900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17285e+03 1.22479e+04 1.77621e+01 6.52140e+01 -9.10931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45579e+04 -1.52129e+04 -1.25360e+05 3.15699e+04 -9.37903e+04 Temperature Pressure (bar) Constr. rmsd 3.01982e+02 -3.68716e+01 2.02954e-04 DD step 15845499 load imb.: force 20.2% Step Time Lambda 15845500 316910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98877e+03 1.22570e+04 3.55187e+01 6.86842e+01 -9.12995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49563e+04 -1.51927e+04 -1.26099e+05 3.13896e+04 -9.47089e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 -7.96701e+01 1.95341e-04 DD step 15845999 load imb.: force 17.9% Step Time Lambda 15846000 316920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13742e+03 1.22669e+04 2.76980e+01 6.17255e+01 -9.06022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48952e+04 -1.51513e+04 -1.25155e+05 3.14066e+04 -9.37483e+04 Temperature Pressure (bar) Constr. rmsd 3.00420e+02 1.11616e+01 1.99264e-04 DD step 15846499 load imb.: force 18.9% Step Time Lambda 15846500 316930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13571e+03 1.22953e+04 2.05704e+01 5.62398e+01 -9.13736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52035e+04 -1.53823e+04 -1.26452e+05 3.11860e+04 -9.52655e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 1.03798e+02 2.04244e-04 DD step 15846999 load imb.: force 20.5% Step Time Lambda 15847000 316940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18343e+03 1.21481e+04 2.25962e+01 8.10023e+01 -9.13704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45631e+04 -1.51756e+04 -1.25674e+05 3.14234e+04 -9.42506e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 -1.83241e+01 1.92558e-04 DD step 15847499 load imb.: force 20.4% Step Time Lambda 15847500 316950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21521e+03 1.21854e+04 2.24800e+01 8.03552e+01 -9.14132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49803e+04 -1.51560e+04 -1.26046e+05 3.12879e+04 -9.47582e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 1.15357e+02 2.01952e-04 DD step 15847999 load imb.: force 17.1% Step Time Lambda 15848000 316960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18410e+03 1.25522e+04 2.35190e+01 4.19759e+01 -9.11210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57512e+04 -1.55721e+04 -1.26643e+05 3.12361e+04 -9.54065e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 -2.84176e+00 2.05881e-04 DD step 15848499 load imb.: force 19.8% Step Time Lambda 15848500 316970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04722e+03 1.23764e+04 2.93750e+01 6.67940e+01 -9.13364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49289e+04 -1.52857e+04 -1.26031e+05 3.13791e+04 -9.46520e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 2.59538e+01 2.05227e-04 DD step 15848999 load imb.: force 17.8% Step Time Lambda 15849000 316980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01407e+03 1.21936e+04 2.30205e+01 3.92692e+01 -9.10316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50361e+04 -1.51478e+04 -1.25946e+05 3.12277e+04 -9.47178e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 -7.12099e+01 1.92724e-04 DD step 15849499 load imb.: force 18.9% Step Time Lambda 15849500 316990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21558e+03 1.22067e+04 3.06456e+01 8.83188e+01 -9.15198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47710e+04 -1.52980e+04 -1.26048e+05 3.13064e+04 -9.47412e+04 Temperature Pressure (bar) Constr. rmsd 2.99461e+02 -2.82916e+01 1.98100e-04 DD step 15849999 load imb.: force 18.8% Step Time Lambda 15850000 317000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99166e+03 1.21799e+04 2.71316e+01 6.97059e+01 -9.15091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46897e+04 -1.50322e+04 -1.25963e+05 3.12573e+04 -9.47054e+04 Temperature Pressure (bar) Constr. rmsd 2.98991e+02 2.30107e+01 1.89998e-04 DD step 15850499 load imb.: force 18.1% Step Time Lambda 15850500 317010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06279e+03 1.24158e+04 2.85320e+01 8.53851e+01 -9.13913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49054e+04 -1.53367e+04 -1.26041e+05 3.15198e+04 -9.45211e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 9.58369e+01 2.06494e-04 DD step 15850999 load imb.: force 20.8% Step Time Lambda 15851000 317020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20754e+03 1.25707e+04 2.81074e+01 7.29617e+01 -9.12612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52985e+04 -1.54931e+04 -1.26173e+05 3.14288e+04 -9.47446e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 -4.52840e+00 2.05050e-04 DD step 15851499 load imb.: force 20.7% Step Time Lambda 15851500 317030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14794e+03 1.22518e+04 3.06050e+01 6.91859e+01 -9.09355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46579e+04 -1.52720e+04 -1.25366e+05 3.13386e+04 -9.40273e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 -2.36705e+01 1.89868e-04 DD step 15851999 load imb.: force 20.9% Step Time Lambda 15852000 317040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98842e+03 1.23748e+04 4.13142e+01 6.08895e+01 -9.09502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47551e+04 -1.54006e+04 -1.25640e+05 3.10705e+04 -9.45699e+04 Temperature Pressure (bar) Constr. rmsd 2.97205e+02 1.37893e+01 1.90633e-04 DD step 15852499 load imb.: force 18.0% Step Time Lambda 15852500 317050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09996e+03 1.21804e+04 2.82255e+01 8.00950e+01 -9.11941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49600e+04 -1.53313e+04 -1.26097e+05 3.14539e+04 -9.46430e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 2.78128e+01 2.00970e-04 DD step 15852999 load imb.: force 21.1% Step Time Lambda 15853000 317060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23487e+03 1.22691e+04 2.69081e+01 5.85375e+01 -9.16398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50102e+04 -1.53310e+04 -1.26392e+05 3.14746e+04 -9.49169e+04 Temperature Pressure (bar) Constr. rmsd 3.01070e+02 -4.23991e+01 1.96431e-04 DD step 15853499 load imb.: force 18.7% Step Time Lambda 15853500 317070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22906e+03 1.21627e+04 3.23215e+01 4.26700e+01 -9.17551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44587e+04 -1.52000e+04 -1.25947e+05 3.17932e+04 -9.41539e+04 Temperature Pressure (bar) Constr. rmsd 3.04117e+02 8.74380e+01 2.01178e-04 DD step 15853999 load imb.: force 21.8% Step Time Lambda 15854000 317080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00191e+03 1.23986e+04 2.13357e+01 6.88744e+01 -9.09241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51736e+04 -1.53982e+04 -1.26005e+05 3.16661e+04 -9.43390e+04 Temperature Pressure (bar) Constr. rmsd 3.02902e+02 -1.35318e+00 1.93822e-04 DD step 15854499 load imb.: force 18.3% Step Time Lambda 15854500 317090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18986e+03 1.24728e+04 2.49373e+01 4.71137e+01 -9.12469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57844e+04 -1.55061e+04 -1.26803e+05 3.13890e+04 -9.54138e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 4.22384e+01 2.01005e-04 DD step 15854999 load imb.: force 17.1% Step Time Lambda 15855000 317100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12092e+03 1.20916e+04 2.77789e+01 6.20048e+01 -9.08497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47069e+04 -1.52640e+04 -1.25518e+05 3.16300e+04 -9.38882e+04 Temperature Pressure (bar) Constr. rmsd 3.02557e+02 4.40433e+01 1.92580e-04 DD step 15855499 load imb.: force 16.9% Step Time Lambda 15855500 317110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30327e+03 1.24000e+04 3.15365e+01 5.58926e+01 -9.14158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49139e+04 -1.54189e+04 -1.25958e+05 3.15230e+04 -9.44349e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 5.94037e+01 1.96997e-04 DD step 15855999 load imb.: force 23.2% Step Time Lambda 15856000 317120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04321e+03 1.20912e+04 3.43808e+01 5.40058e+01 -9.07658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44794e+04 -1.51796e+04 -1.25202e+05 3.09688e+04 -9.42333e+04 Temperature Pressure (bar) Constr. rmsd 2.96232e+02 4.78213e+01 1.84609e-04 DD step 15856499 load imb.: force 16.4% Step Time Lambda 15856500 317130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05036e+03 1.23264e+04 1.92449e+01 5.76019e+01 -9.09274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46747e+04 -1.52874e+04 -1.25436e+05 3.18093e+04 -9.36266e+04 Temperature Pressure (bar) Constr. rmsd 3.04272e+02 -1.91746e+01 1.94178e-04 DD step 15856999 load imb.: force 21.0% Step Time Lambda 15857000 317140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15273e+03 1.24924e+04 3.33434e+01 5.01329e+01 -9.11629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45036e+04 -1.53157e+04 -1.25254e+05 3.16354e+04 -9.36183e+04 Temperature Pressure (bar) Constr. rmsd 3.02608e+02 -8.94852e+00 2.01599e-04 DD step 15857499 load imb.: force 19.9% Step Time Lambda 15857500 317150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07929e+03 1.22529e+04 2.04983e+01 4.18741e+01 -9.12821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52192e+04 -1.54355e+04 -1.26542e+05 3.13663e+04 -9.51760e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 4.33216e+01 1.97609e-04 DD step 15857999 load imb.: force 16.4% Step Time Lambda 15858000 317160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06444e+03 1.22861e+04 2.50564e+01 6.79945e+01 -9.08916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45868e+04 -1.51277e+04 -1.25163e+05 3.18697e+04 -9.32928e+04 Temperature Pressure (bar) Constr. rmsd 3.04849e+02 1.03691e+02 2.10673e-04 DD step 15858499 load imb.: force 20.1% Step Time Lambda 15858500 317170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23335e+03 1.22724e+04 3.42907e+01 4.80034e+01 -9.14233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43363e+04 -1.54015e+04 -1.25573e+05 3.16537e+04 -9.39194e+04 Temperature Pressure (bar) Constr. rmsd 3.02783e+02 7.02223e+00 1.98175e-04 DD step 15858999 load imb.: force 17.9% Step Time Lambda 15859000 317180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04598e+03 1.22732e+04 3.08694e+01 7.09634e+01 -9.11761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50350e+04 -1.51772e+04 -1.25967e+05 3.05977e+04 -9.53696e+04 Temperature Pressure (bar) Constr. rmsd 2.92682e+02 1.01896e+01 1.80114e-04 DD step 15859499 load imb.: force 18.2% Step Time Lambda 15859500 317190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08861e+03 1.20665e+04 2.41296e+01 8.01897e+01 -9.12032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46370e+04 -1.51859e+04 -1.25767e+05 3.11519e+04 -9.46148e+04 Temperature Pressure (bar) Constr. rmsd 2.97983e+02 1.18497e+02 1.90983e-04 DD step 15859999 load imb.: force 18.7% Step Time Lambda 15860000 317200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04767e+03 1.23063e+04 2.77864e+01 5.46528e+01 -9.13158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48064e+04 -1.53843e+04 -1.26070e+05 3.14867e+04 -9.45834e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 -7.66113e+01 1.94091e-04 DD step 15860499 load imb.: force 17.6% Step Time Lambda 15860500 317210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92572e+03 1.21865e+04 3.55319e+01 4.84396e+01 -9.08137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44108e+04 -1.51406e+04 -1.25169e+05 3.13635e+04 -9.38054e+04 Temperature Pressure (bar) Constr. rmsd 3.00007e+02 -1.05752e+01 1.96795e-04 DD step 15860999 load imb.: force 19.2% Step Time Lambda 15861000 317220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11692e+03 1.24027e+04 3.01020e+01 4.74494e+01 -9.09715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51154e+04 -1.53335e+04 -1.25823e+05 3.13993e+04 -9.44240e+04 Temperature Pressure (bar) Constr. rmsd 3.00350e+02 1.05548e+01 1.93684e-04 DD step 15861499 load imb.: force 20.4% Step Time Lambda 15861500 317230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98226e+03 1.24224e+04 3.00334e+01 6.48035e+01 -9.10744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50207e+04 -1.53969e+04 -1.25993e+05 3.09692e+04 -9.50233e+04 Temperature Pressure (bar) Constr. rmsd 2.96236e+02 5.61287e+01 1.84423e-04 DD step 15861999 load imb.: force 21.0% Step Time Lambda 15862000 317240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01884e+03 1.23017e+04 3.08684e+01 5.51662e+01 -9.09344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50968e+04 -1.53147e+04 -1.25939e+05 3.12293e+04 -9.47100e+04 Temperature Pressure (bar) Constr. rmsd 2.98724e+02 -4.06894e+01 1.89369e-04 DD step 15862499 load imb.: force 19.1% Step Time Lambda 15862500 317250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19675e+03 1.21291e+04 2.41914e+01 6.24805e+01 -9.10145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52299e+04 -1.53224e+04 -1.26154e+05 3.10342e+04 -9.51201e+04 Temperature Pressure (bar) Constr. rmsd 2.96857e+02 -6.42629e+00 1.96891e-04 DD step 15862999 load imb.: force 18.0% Step Time Lambda 15863000 317260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00139e+03 1.21725e+04 2.42303e+01 7.12694e+01 -9.15441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50913e+04 -1.52446e+04 -1.26611e+05 3.15746e+04 -9.50359e+04 Temperature Pressure (bar) Constr. rmsd 3.02027e+02 -3.49327e+01 2.01795e-04 DD step 15863499 load imb.: force 17.1% Step Time Lambda 15863500 317270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15129e+03 1.22342e+04 2.74966e+01 5.58515e+01 -9.05335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43266e+04 -1.53318e+04 -1.24723e+05 3.12041e+04 -9.35190e+04 Temperature Pressure (bar) Constr. rmsd 2.98482e+02 -1.04916e+02 1.86968e-04 DD step 15863999 load imb.: force 22.5% Step Time Lambda 15864000 317280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92633e+03 1.25197e+04 3.82516e+01 4.83392e+01 -9.11864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53194e+04 -1.54920e+04 -1.26465e+05 3.12121e+04 -9.52530e+04 Temperature Pressure (bar) Constr. rmsd 2.98559e+02 -1.36134e+01 1.96202e-04 DD step 15864499 load imb.: force 19.6% Step Time Lambda 15864500 317290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02222e+03 1.21378e+04 2.46164e+01 5.11906e+01 -9.17254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47221e+04 -1.51786e+04 -1.26390e+05 3.07931e+04 -9.55972e+04 Temperature Pressure (bar) Constr. rmsd 2.94551e+02 -2.40563e+01 1.98277e-04 DD step 15864999 load imb.: force 18.3% Step Time Lambda 15865000 317300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88197e+03 1.24053e+04 2.34463e+01 5.26730e+01 -9.06470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51048e+04 -1.53032e+04 -1.25692e+05 3.12668e+04 -9.44249e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 1.23120e+02 2.02376e-04 DD step 15865499 load imb.: force 19.2% Step Time Lambda 15865500 317310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15788e+03 1.23103e+04 4.70705e+01 4.86018e+01 -9.11979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47744e+04 -1.53401e+04 -1.25749e+05 3.12859e+04 -9.44627e+04 Temperature Pressure (bar) Constr. rmsd 2.99264e+02 9.82888e+01 1.98962e-04 DD step 15865999 load imb.: force 18.3% Step Time Lambda 15866000 317320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05178e+03 1.21848e+04 4.00629e+01 5.82169e+01 -9.15220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45425e+04 -1.52945e+04 -1.26024e+05 3.07904e+04 -9.52338e+04 Temperature Pressure (bar) Constr. rmsd 2.94525e+02 -4.55866e+01 1.89246e-04 DD step 15866499 load imb.: force 16.0% Step Time Lambda 15866500 317330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03448e+03 1.23987e+04 4.20135e+01 7.76548e+01 -9.12571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44834e+04 -1.53224e+04 -1.25510e+05 3.13195e+04 -9.41906e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 -3.54009e+01 2.07517e-04 DD step 15866999 load imb.: force 20.3% Step Time Lambda 15867000 317340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98246e+03 1.25139e+04 4.98696e+01 6.60817e+01 -9.06916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51673e+04 -1.53253e+04 -1.25572e+05 3.12728e+04 -9.42990e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 8.18116e+01 1.97226e-04 DD step 15867499 load imb.: force 19.1% Step Time Lambda 15867500 317350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97201e+03 1.21272e+04 3.36960e+01 6.02284e+01 -9.10439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47574e+04 -1.51739e+04 -1.25782e+05 3.15734e+04 -9.42087e+04 Temperature Pressure (bar) Constr. rmsd 3.02015e+02 1.98002e+01 1.90060e-04 DD step 15867999 load imb.: force 18.6% Step Time Lambda 15868000 317360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15570e+03 1.21631e+04 3.26181e+01 7.75344e+01 -9.15337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51471e+04 -1.53359e+04 -1.26588e+05 3.17892e+04 -9.47985e+04 Temperature Pressure (bar) Constr. rmsd 3.04079e+02 -2.37045e+01 2.11873e-04 DD step 15868499 load imb.: force 21.7% Step Time Lambda 15868500 317370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14842e+03 1.21965e+04 2.81599e+01 4.91687e+01 -9.09069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49703e+04 -1.52288e+04 -1.25684e+05 3.13218e+04 -9.43619e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 -1.89848e+01 1.89368e-04 DD step 15868999 load imb.: force 20.8% Step Time Lambda 15869000 317380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91530e+03 1.22758e+04 3.27749e+01 8.05380e+01 -9.06861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53891e+04 -1.51891e+04 -1.25960e+05 3.11893e+04 -9.47705e+04 Temperature Pressure (bar) Constr. rmsd 2.98341e+02 1.79348e-01 1.99127e-04 DD step 15869499 load imb.: force 24.4% Step Time Lambda 15869500 317390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09923e+03 1.22443e+04 4.57836e+01 6.39227e+01 -9.08841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48013e+04 -1.53605e+04 -1.25593e+05 3.11518e+04 -9.44409e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 6.37050e+01 1.91553e-04 DD step 15869999 load imb.: force 19.3% Step Time Lambda 15870000 317400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01617e+03 1.24109e+04 5.62103e+01 4.46151e+01 -9.07821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54009e+04 -1.52590e+04 -1.25914e+05 3.14727e+04 -9.44415e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 2.33752e+01 1.93341e-04 DD step 15870499 load imb.: force 17.0% Step Time Lambda 15870500 317410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03357e+03 1.22392e+04 3.63405e+01 6.56037e+01 -9.10680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52053e+04 -1.53329e+04 -1.26232e+05 3.14008e+04 -9.48308e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 5.52175e+01 1.96309e-04 DD step 15870999 load imb.: force 18.3% Step Time Lambda 15871000 317420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10711e+03 1.20852e+04 2.41259e+01 7.49192e+01 -9.11639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40113e+04 -1.51277e+04 -1.25012e+05 3.15392e+04 -9.34724e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 7.19074e+00 2.02455e-04 DD step 15871499 load imb.: force 18.9% Step Time Lambda 15871500 317430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13983e+03 1.19545e+04 3.21274e+01 7.49301e+01 -9.12268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46038e+04 -1.52571e+04 -1.25886e+05 3.14966e+04 -9.43897e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 1.05284e+02 2.01476e-04 DD step 15871999 load imb.: force 20.9% Step Time Lambda 15872000 317440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12113e+03 1.22619e+04 3.40108e+01 5.96418e+01 -9.11503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50883e+04 -1.52662e+04 -1.26028e+05 3.15703e+04 -9.44578e+04 Temperature Pressure (bar) Constr. rmsd 3.01986e+02 5.03500e+01 1.92381e-04 DD step 15872499 load imb.: force 18.7% Step Time Lambda 15872500 317450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08924e+03 1.23397e+04 2.82925e+01 6.60553e+01 -9.12828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43544e+04 -1.53769e+04 -1.25491e+05 3.19818e+04 -9.35089e+04 Temperature Pressure (bar) Constr. rmsd 3.05922e+02 5.97287e+01 2.15569e-04 DD step 15872999 load imb.: force 19.3% Step Time Lambda 15873000 317460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09040e+03 1.19572e+04 3.85402e+01 9.11151e+01 -9.13940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47633e+04 -1.52036e+04 -1.26184e+05 3.12923e+04 -9.48913e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 7.52429e+01 1.92004e-04 DD step 15873499 load imb.: force 19.6% Step Time Lambda 15873500 317470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03026e+03 1.21564e+04 2.40166e+01 7.31581e+01 -9.15018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49461e+04 -1.50959e+04 -1.26260e+05 3.16051e+04 -9.46550e+04 Temperature Pressure (bar) Constr. rmsd 3.02318e+02 1.60737e+01 1.89417e-04 DD step 15873999 load imb.: force 21.6% Step Time Lambda 15874000 317480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17472e+03 1.21946e+04 3.37963e+01 6.02376e+01 -9.08571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45548e+04 -1.52838e+04 -1.25232e+05 3.10866e+04 -9.41458e+04 Temperature Pressure (bar) Constr. rmsd 2.97359e+02 6.29461e+01 1.88114e-04 DD step 15874499 load imb.: force 20.2% Step Time Lambda 15874500 317490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04823e+03 1.22212e+04 2.02241e+01 6.51270e+01 -9.06997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45411e+04 -1.51871e+04 -1.25073e+05 3.12834e+04 -9.37898e+04 Temperature Pressure (bar) Constr. rmsd 2.99241e+02 -8.41967e+00 1.99666e-04 DD step 15874999 load imb.: force 19.7% Step Time Lambda 15875000 317500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05191e+03 1.20803e+04 2.56408e+01 5.95627e+01 -9.05099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42351e+04 -1.50545e+04 -1.24582e+05 3.17766e+04 -9.28056e+04 Temperature Pressure (bar) Constr. rmsd 3.03958e+02 6.99653e+01 1.91558e-04 DD step 15875499 load imb.: force 19.2% Step Time Lambda 15875500 317510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99073e+03 1.21676e+04 1.71019e+01 7.46836e+01 -9.11282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48557e+04 -1.52989e+04 -1.26033e+05 3.19653e+04 -9.40674e+04 Temperature Pressure (bar) Constr. rmsd 3.05764e+02 3.76116e+01 1.89613e-04 DD step 15875999 load imb.: force 18.7% Step Time Lambda 15876000 317520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88812e+03 1.22913e+04 2.72277e+01 6.42588e+01 -9.09954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48199e+04 -1.52015e+04 -1.25746e+05 3.13036e+04 -9.44422e+04 Temperature Pressure (bar) Constr. rmsd 2.99435e+02 -1.01214e+00 2.02903e-04 DD step 15876499 load imb.: force 20.8% Step Time Lambda 15876500 317530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98988e+03 1.22279e+04 2.16681e+01 5.81975e+01 -9.13863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44626e+04 -1.52691e+04 -1.25820e+05 3.11789e+04 -9.46414e+04 Temperature Pressure (bar) Constr. rmsd 2.98241e+02 1.19635e+01 1.95245e-04 DD step 15876999 load imb.: force 19.6% Step Time Lambda 15877000 317540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18471e+03 1.23486e+04 4.14096e+01 5.71214e+01 -9.11755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49583e+04 -1.53123e+04 -1.25814e+05 3.12402e+04 -9.45740e+04 Temperature Pressure (bar) Constr. rmsd 2.98828e+02 -7.57491e+01 1.90232e-04 DD step 15877499 load imb.: force 17.4% Step Time Lambda 15877500 317550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13922e+03 1.21234e+04 1.63511e+01 8.13944e+01 -9.12712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48152e+04 -1.52834e+04 -1.26009e+05 3.13711e+04 -9.46383e+04 Temperature Pressure (bar) Constr. rmsd 3.00080e+02 1.18149e+01 1.95312e-04 DD step 15877999 load imb.: force 21.5% Step Time Lambda 15878000 317560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08507e+03 1.22567e+04 3.05877e+01 6.44674e+01 -9.11977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46966e+04 -1.52629e+04 -1.25720e+05 3.13186e+04 -9.44019e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 4.07413e+01 1.97921e-04 DD step 15878499 load imb.: force 17.2% Step Time Lambda 15878500 317570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92798e+03 1.21878e+04 2.02717e+01 6.56452e+01 -9.14507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51313e+04 -1.51645e+04 -1.26545e+05 3.12730e+04 -9.52718e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 -8.37057e+00 2.03081e-04 DD step 15878999 load imb.: force 18.6% Step Time Lambda 15879000 317580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05126e+03 1.24438e+04 2.15987e+01 6.60650e+01 -9.10712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53374e+04 -1.53622e+04 -1.26188e+05 3.11282e+04 -9.50599e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 -1.78878e+01 1.93074e-04 DD step 15879499 load imb.: force 20.3% Step Time Lambda 15879500 317590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08051e+03 1.23284e+04 3.04898e+01 5.55197e+01 -9.16820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45335e+04 -1.52838e+04 -1.26004e+05 3.12740e+04 -9.47303e+04 Temperature Pressure (bar) Constr. rmsd 2.99151e+02 -9.10208e+01 1.96532e-04 DD step 15879999 load imb.: force 19.9% Step Time Lambda 15880000 317600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18555e+03 1.21709e+04 2.16709e+01 6.01709e+01 -9.16435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46232e+04 -1.51307e+04 -1.25959e+05 3.13177e+04 -9.46414e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 6.24315e+01 2.00675e-04 DD step 15880499 load imb.: force 19.3% Step Time Lambda 15880500 317610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05882e+03 1.23728e+04 3.81635e+01 7.16189e+01 -9.11616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53240e+04 -1.52888e+04 -1.26233e+05 3.10087e+04 -9.52243e+04 Temperature Pressure (bar) Constr. rmsd 2.96613e+02 3.45783e+01 1.98247e-04 DD step 15880999 load imb.: force 18.0% Step Time Lambda 15881000 317620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06280e+03 1.21438e+04 3.70262e+01 7.29818e+01 -9.14567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49621e+04 -1.51851e+04 -1.26287e+05 3.14904e+04 -9.47969e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 -6.99499e+00 2.00029e-04 DD step 15881499 load imb.: force 19.9% Step Time Lambda 15881500 317630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99616e+03 1.23105e+04 1.72614e+01 5.68653e+01 -9.11754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49766e+04 -1.52575e+04 -1.26029e+05 3.18873e+04 -9.41414e+04 Temperature Pressure (bar) Constr. rmsd 3.05018e+02 5.49624e+01 1.88275e-04 DD step 15881999 load imb.: force 14.7% Step Time Lambda 15882000 317640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09250e+03 1.19610e+04 4.70263e+01 5.50483e+01 -9.18221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41178e+04 -1.51527e+04 -1.25937e+05 3.14955e+04 -9.44416e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 -3.10731e+01 2.06143e-04 DD step 15882499 load imb.: force 17.9% Step Time Lambda 15882500 317650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02002e+03 1.23402e+04 2.43591e+01 5.10157e+01 -9.11403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53778e+04 -1.53279e+04 -1.26410e+05 3.16112e+04 -9.47990e+04 Temperature Pressure (bar) Constr. rmsd 3.02377e+02 1.10225e+02 1.92203e-04 DD step 15882999 load imb.: force 19.5% Step Time Lambda 15883000 317660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22904e+03 1.23676e+04 3.34113e+01 3.35576e+01 -9.10289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42995e+04 -1.52920e+04 -1.24957e+05 3.14278e+04 -9.35291e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 -1.59849e+01 1.91477e-04 DD step 15883499 load imb.: force 19.7% Step Time Lambda 15883500 317670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03336e+03 1.24659e+04 4.60648e+01 6.28813e+01 -9.16897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51629e+04 -1.52948e+04 -1.26539e+05 3.15919e+04 -9.49473e+04 Temperature Pressure (bar) Constr. rmsd 3.02192e+02 2.38240e+01 1.84470e-04 DD step 15883999 load imb.: force 19.5% Step Time Lambda 15884000 317680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97321e+03 1.22101e+04 2.92902e+01 8.56210e+01 -9.13348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53759e+04 -1.51735e+04 -1.26586e+05 3.08433e+04 -9.57426e+04 Temperature Pressure (bar) Constr. rmsd 2.95032e+02 4.79158e+01 1.86778e-04 DD step 15884499 load imb.: force 22.6% Step Time Lambda 15884500 317690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01832e+03 1.21302e+04 3.01544e+01 5.85745e+01 -9.12602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50652e+04 -1.51479e+04 -1.26236e+05 3.14995e+04 -9.47367e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 -4.12608e+00 2.02213e-04 DD step 15884999 load imb.: force 20.1% Step Time Lambda 15885000 317700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16857e+03 1.21328e+04 2.95022e+01 6.62807e+01 -9.16025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42727e+04 -1.52580e+04 -1.25736e+05 3.09491e+04 -9.47869e+04 Temperature Pressure (bar) Constr. rmsd 2.96043e+02 5.73889e+01 1.91830e-04 DD step 15885499 load imb.: force 16.7% Step Time Lambda 15885500 317710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12735e+03 1.24120e+04 2.67236e+01 7.09172e+01 -9.16945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47315e+04 -1.52495e+04 -1.26039e+05 3.13262e+04 -9.47123e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 -4.92208e+01 1.91146e-04 DD step 15885999 load imb.: force 18.3% Step Time Lambda 15886000 317720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93620e+03 1.20985e+04 2.73037e+01 6.04203e+01 -9.09079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50459e+04 -1.51181e+04 -1.25949e+05 3.13560e+04 -9.45934e+04 Temperature Pressure (bar) Constr. rmsd 2.99936e+02 -8.18986e+01 1.92802e-04 DD step 15886499 load imb.: force 20.4% Step Time Lambda 15886500 317730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12809e+03 1.24044e+04 1.76965e+01 6.97369e+01 -9.09089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47915e+04 -1.53691e+04 -1.25450e+05 3.09298e+04 -9.45198e+04 Temperature Pressure (bar) Constr. rmsd 2.95859e+02 2.85300e+01 1.83911e-04 DD step 15886999 load imb.: force 19.5% Step Time Lambda 15887000 317740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09134e+03 1.21994e+04 2.92429e+01 5.92205e+01 -9.13382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44708e+04 -1.52862e+04 -1.25716e+05 3.12946e+04 -9.44214e+04 Temperature Pressure (bar) Constr. rmsd 2.99348e+02 -3.06534e+01 1.90132e-04 DD step 15887499 load imb.: force 21.5% Step Time Lambda 15887500 317750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11239e+03 1.25137e+04 4.60438e+01 7.40670e+01 -9.08379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56233e+04 -1.53351e+04 -1.26050e+05 3.16825e+04 -9.43676e+04 Temperature Pressure (bar) Constr. rmsd 3.03058e+02 5.08188e+01 1.95619e-04 DD step 15887999 load imb.: force 17.5% Step Time Lambda 15888000 317760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04198e+03 1.21221e+04 3.38693e+01 5.28437e+01 -9.11191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51184e+04 -1.52085e+04 -1.26195e+05 3.17185e+04 -9.44767e+04 Temperature Pressure (bar) Constr. rmsd 3.03402e+02 -5.04347e+00 2.06768e-04 DD step 15888499 load imb.: force 22.9% Step Time Lambda 15888500 317770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22958e+03 1.22982e+04 5.17053e+01 6.28419e+01 -9.13138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53477e+04 -1.53301e+04 -1.26349e+05 3.11204e+04 -9.52290e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 -1.89852e+01 1.95900e-04 DD step 15888999 load imb.: force 21.3% Step Time Lambda 15889000 317780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20206e+03 1.21472e+04 4.21023e+01 5.38357e+01 -9.12538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45952e+04 -1.52664e+04 -1.25670e+05 3.15231e+04 -9.41472e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 -4.16903e+00 2.02817e-04 DD step 15889499 load imb.: force 22.5% Step Time Lambda 15889500 317790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10362e+03 1.22512e+04 3.72510e+01 5.63259e+01 -9.17288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47747e+04 -1.52702e+04 -1.26325e+05 3.13300e+04 -9.49955e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 2.11826e+01 1.93529e-04 DD step 15889999 load imb.: force 20.3% Step Time Lambda 15890000 317800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14314e+03 1.21544e+04 2.79306e+01 7.57710e+01 -9.15397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52669e+04 -1.52984e+04 -1.26704e+05 3.14210e+04 -9.52828e+04 Temperature Pressure (bar) Constr. rmsd 3.00557e+02 -4.93775e+01 1.90823e-04 DD step 15890499 load imb.: force 19.2% Step Time Lambda 15890500 317810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11317e+03 1.22106e+04 2.36164e+01 6.18827e+01 -9.16362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45226e+04 -1.52001e+04 -1.25950e+05 3.12845e+04 -9.46651e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 -1.33819e+02 1.94157e-04 DD step 15890999 load imb.: force 18.9% Step Time Lambda 15891000 317820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04335e+03 1.21361e+04 3.63892e+01 6.69655e+01 -9.07124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55223e+04 -1.52565e+04 -1.26208e+05 3.14544e+04 -9.47540e+04 Temperature Pressure (bar) Constr. rmsd 3.00877e+02 1.21884e+02 1.91211e-04 DD step 15891499 load imb.: force 21.7% Step Time Lambda 15891500 317830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99357e+03 1.21025e+04 4.39795e+01 7.21530e+01 -9.10112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45735e+04 -1.52351e+04 -1.25608e+05 3.13400e+04 -9.42676e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 -6.62122e+00 1.88755e-04 DD step 15891999 load imb.: force 18.5% Step Time Lambda 15892000 317840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98580e+03 1.24240e+04 4.07662e+01 6.62973e+01 -9.16701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51998e+04 -1.52332e+04 -1.26586e+05 3.17206e+04 -9.48657e+04 Temperature Pressure (bar) Constr. rmsd 3.03423e+02 -4.03444e+01 1.91701e-04 DD step 15892499 load imb.: force 20.4% Step Time Lambda 15892500 317850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03010e+03 1.20358e+04 2.50408e+01 6.72309e+01 -9.11952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44079e+04 -1.51674e+04 -1.25612e+05 3.09311e+04 -9.46812e+04 Temperature Pressure (bar) Constr. rmsd 2.95871e+02 -7.91324e+01 1.90275e-04 DD step 15892999 load imb.: force 20.4% Step Time Lambda 15893000 317860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09117e+03 1.22699e+04 3.45576e+01 4.98854e+01 -9.13812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40894e+04 -1.53165e+04 -1.25342e+05 3.10744e+04 -9.42671e+04 Temperature Pressure (bar) Constr. rmsd 2.97242e+02 -4.79193e+01 1.88241e-04 DD step 15893499 load imb.: force 23.5% Step Time Lambda 15893500 317870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15955e+03 1.22336e+04 3.85396e+01 4.92996e+01 -9.08743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55939e+04 -1.51728e+04 -1.26160e+05 3.14585e+04 -9.47015e+04 Temperature Pressure (bar) Constr. rmsd 3.00915e+02 8.50758e+01 1.98426e-04 DD step 15893999 load imb.: force 20.1% Step Time Lambda 15894000 317880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09055e+03 1.24370e+04 2.56966e+01 5.18504e+01 -9.15437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45029e+04 -1.53462e+04 -1.25788e+05 3.10880e+04 -9.46997e+04 Temperature Pressure (bar) Constr. rmsd 2.97372e+02 -2.91341e+01 1.94388e-04 DD step 15894499 load imb.: force 18.3% Step Time Lambda 15894500 317890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98477e+03 1.23905e+04 5.24925e+01 6.99769e+01 -9.07127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53470e+04 -1.52474e+04 -1.25809e+05 3.11273e+04 -9.46820e+04 Temperature Pressure (bar) Constr. rmsd 2.97748e+02 -4.77753e+01 1.89172e-04 DD step 15894999 load imb.: force 20.9% Step Time Lambda 15895000 317900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98670e+03 1.21650e+04 3.31759e+01 6.45352e+01 -9.12954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51209e+04 -1.51895e+04 -1.26356e+05 3.14034e+04 -9.49530e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 -1.05225e+01 2.03458e-04 DD step 15895499 load imb.: force 22.7% Step Time Lambda 15895500 317910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95744e+03 1.22152e+04 2.99251e+01 5.32150e+01 -9.11058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46501e+04 -1.51991e+04 -1.25699e+05 3.14270e+04 -9.42722e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 -8.51061e+00 2.02998e-04 DD step 15895999 load imb.: force 18.3% Step Time Lambda 15896000 317920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83891e+03 1.22311e+04 2.96306e+01 6.51272e+01 -9.09883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48571e+04 -1.51608e+04 -1.25841e+05 3.12296e+04 -9.46118e+04 Temperature Pressure (bar) Constr. rmsd 2.98727e+02 -3.67378e+01 1.88871e-04 DD step 15896499 load imb.: force 19.6% Step Time Lambda 15896500 317930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07558e+03 1.22038e+04 3.74910e+01 7.59522e+01 -9.17286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52125e+04 -1.52834e+04 -1.26832e+05 3.19199e+04 -9.49118e+04 Temperature Pressure (bar) Constr. rmsd 3.05329e+02 3.56258e+01 1.93632e-04 DD step 15896999 load imb.: force 25.3% Step Time Lambda 15897000 317940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03629e+03 1.22343e+04 3.03578e+01 4.73966e+01 -9.09468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52738e+04 -1.53451e+04 -1.26217e+05 3.12636e+04 -9.49538e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 4.25163e+01 1.95769e-04 DD step 15897499 load imb.: force 20.4% Step Time Lambda 15897500 317950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19118e+03 1.21857e+04 3.71290e+01 6.12047e+01 -9.11214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48688e+04 -1.53173e+04 -1.25832e+05 3.16459e+04 -9.41865e+04 Temperature Pressure (bar) Constr. rmsd 3.02709e+02 -6.28990e+01 1.92456e-04 DD step 15897999 load imb.: force 18.4% Step Time Lambda 15898000 317960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92803e+03 1.22574e+04 3.01509e+01 5.71759e+01 -9.11179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42313e+04 -1.51749e+04 -1.25251e+05 3.16488e+04 -9.36024e+04 Temperature Pressure (bar) Constr. rmsd 3.02736e+02 -3.25963e+01 1.91710e-04 DD step 15898499 load imb.: force 21.1% Step Time Lambda 15898500 317970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19459e+03 1.22623e+04 3.97409e+01 6.43223e+01 -9.13219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45995e+04 -1.53506e+04 -1.25711e+05 3.09184e+04 -9.47926e+04 Temperature Pressure (bar) Constr. rmsd 2.95749e+02 -4.05558e+01 1.87145e-04 DD step 15898999 load imb.: force 21.1% Step Time Lambda 15899000 317980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26901e+03 1.22523e+04 2.34081e+01 4.57393e+01 -9.11692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46669e+04 -1.53722e+04 -1.25618e+05 3.12055e+04 -9.44124e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 -1.02317e+02 1.86129e-04 DD step 15899499 load imb.: force 18.4% Step Time Lambda 15899500 317990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23690e+03 1.22785e+04 3.48368e+01 4.75481e+01 -9.13825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44741e+04 -1.53263e+04 -1.25585e+05 3.08204e+04 -9.47646e+04 Temperature Pressure (bar) Constr. rmsd 2.94812e+02 1.83849e+01 1.90900e-04 DD step 15899999 load imb.: force 17.8% Step Time Lambda 15900000 318000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18858e+03 1.23859e+04 3.79931e+01 6.14152e+01 -9.13359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49899e+04 -1.54474e+04 -1.26099e+05 3.10503e+04 -9.50490e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 -4.93134e+01 1.84278e-04 DD step 15900499 load imb.: force 22.2% Step Time Lambda 15900500 318010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14043e+03 1.22897e+04 3.19709e+01 4.51739e+01 -9.17804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47932e+04 -1.52725e+04 -1.26339e+05 3.12410e+04 -9.50978e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 -1.28737e+01 1.93313e-04 DD step 15900999 load imb.: force 18.4% Step Time Lambda 15901000 318020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26670e+03 1.23071e+04 2.80554e+01 4.65763e+01 -9.14008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45718e+04 -1.53711e+04 -1.25695e+05 3.17333e+04 -9.39620e+04 Temperature Pressure (bar) Constr. rmsd 3.03544e+02 -4.33391e+01 2.02279e-04 DD step 15901499 load imb.: force 19.1% Step Time Lambda 15901500 318030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12085e+03 1.21317e+04 5.25290e+01 6.21694e+01 -9.04572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42857e+04 -1.51830e+04 -1.24559e+05 3.15709e+04 -9.29877e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 -3.37580e+01 2.00346e-04 DD step 15901999 load imb.: force 17.4% Step Time Lambda 15902000 318040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90469e+03 1.21596e+04 4.18326e+01 6.34973e+01 -9.07469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49716e+04 -1.51779e+04 -1.25727e+05 3.13923e+04 -9.43345e+04 Temperature Pressure (bar) Constr. rmsd 3.00282e+02 -2.60169e+01 2.02402e-04 DD step 15902499 load imb.: force 17.8% Step Time Lambda 15902500 318050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96470e+03 1.21796e+04 3.88623e+01 6.31760e+01 -9.10704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50926e+04 -1.51952e+04 -1.26112e+05 3.12092e+04 -9.49026e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 3.92478e+01 1.97517e-04 DD step 15902999 load imb.: force 18.5% Step Time Lambda 15903000 318060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34038e+03 1.20533e+04 2.77613e+01 6.29624e+01 -9.15376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45470e+04 -1.52120e+04 -1.25812e+05 3.16741e+04 -9.41381e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 8.44868e+01 2.01866e-04 DD step 15903499 load imb.: force 21.2% Step Time Lambda 15903500 318070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97005e+03 1.22068e+04 2.88584e+01 5.69556e+01 -9.13324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50790e+04 -1.52577e+04 -1.26406e+05 3.14144e+04 -9.49920e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 -3.62951e+01 2.00966e-04 DD step 15903999 load imb.: force 16.8% Step Time Lambda 15904000 318080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98425e+03 1.24545e+04 4.49562e+01 5.17517e+01 -9.15344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45610e+04 -1.54558e+04 -1.26016e+05 3.14118e+04 -9.46039e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 -7.00596e+01 2.04967e-04 DD step 15904499 load imb.: force 20.5% Step Time Lambda 15904500 318090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97852e+03 1.22664e+04 4.96886e+01 7.79476e+01 -9.12050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52328e+04 -1.53062e+04 -1.26371e+05 3.14520e+04 -9.49194e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 -3.46610e+01 1.86268e-04 DD step 15904999 load imb.: force 17.3% Step Time Lambda 15905000 318100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06836e+03 1.22782e+04 3.57678e+01 7.50000e+01 -9.14474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52837e+04 -1.51878e+04 -1.26462e+05 3.13160e+04 -9.51457e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 8.24133e+00 1.85866e-04 DD step 15905499 load imb.: force 17.9% Step Time Lambda 15905500 318110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13036e+03 1.21063e+04 5.22177e+01 7.91349e+01 -9.12527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43260e+04 -1.51929e+04 -1.25404e+05 3.15494e+04 -9.38543e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 1.81598e+01 1.89018e-04 DD step 15905999 load imb.: force 18.1% Step Time Lambda 15906000 318120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04515e+03 1.23599e+04 2.77220e+01 7.11539e+01 -9.09910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48592e+04 -1.53698e+04 -1.25716e+05 3.11556e+04 -9.45605e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 4.97372e+01 1.92344e-04 DD step 15906499 load imb.: force 19.5% Step Time Lambda 15906500 318130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09006e+03 1.24271e+04 3.88125e+01 5.66075e+01 -9.14259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56006e+04 -1.54280e+04 -1.26842e+05 3.15158e+04 -9.53260e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 -1.69315e+01 1.94064e-04 DD step 15906999 load imb.: force 19.1% Step Time Lambda 15907000 318140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85068e+03 1.23446e+04 3.87111e+01 5.93365e+01 -9.19514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51065e+04 -1.52828e+04 -1.27047e+05 3.07382e+04 -9.63092e+04 Temperature Pressure (bar) Constr. rmsd 2.94026e+02 -2.57772e+01 1.96260e-04 DD step 15907499 load imb.: force 19.6% Step Time Lambda 15907500 318150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00523e+03 1.22053e+04 2.70995e+01 6.51869e+01 -9.14589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46710e+04 -1.51429e+04 -1.25970e+05 3.10833e+04 -9.48868e+04 Temperature Pressure (bar) Constr. rmsd 2.97327e+02 2.74413e+01 1.87910e-04 DD step 15907999 load imb.: force 18.3% Step Time Lambda 15908000 318160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98171e+03 1.22867e+04 4.05177e+01 5.37752e+01 -9.10308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44165e+04 -1.51138e+04 -1.25198e+05 3.17548e+04 -9.34435e+04 Temperature Pressure (bar) Constr. rmsd 3.03750e+02 -2.33170e+00 1.99893e-04 DD step 15908499 load imb.: force 17.6% Step Time Lambda 15908500 318170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10802e+03 1.21118e+04 3.37332e+01 4.42151e+01 -9.10057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45999e+04 -1.53056e+04 -1.25613e+05 3.15764e+04 -9.40369e+04 Temperature Pressure (bar) Constr. rmsd 3.02043e+02 -2.33866e+01 1.99376e-04 DD step 15908999 load imb.: force 18.2% Step Time Lambda 15909000 318180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14405e+03 1.20173e+04 2.29043e+01 6.47442e+01 -9.18011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42299e+04 -1.51659e+04 -1.25948e+05 3.14072e+04 -9.45407e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 2.85442e+01 1.94500e-04 DD step 15909499 load imb.: force 24.8% Step Time Lambda 15909500 318190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89039e+03 1.23820e+04 3.03912e+01 6.28626e+01 -9.11069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51388e+04 -1.52182e+04 -1.26098e+05 3.13612e+04 -9.47371e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 8.03922e+00 1.99893e-04 DD step 15909999 load imb.: force 20.2% Step Time Lambda 15910000 318200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03119e+03 1.22499e+04 2.85790e+01 6.76800e+01 -9.09645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50713e+04 -1.52807e+04 -1.25939e+05 3.14462e+04 -9.44930e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 7.47014e+01 2.04316e-04 DD step 15910499 load imb.: force 18.4% Step Time Lambda 15910500 318210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03611e+03 1.21073e+04 4.88663e+01 4.85561e+01 -9.10676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47802e+04 -1.51232e+04 -1.25730e+05 3.10455e+04 -9.46846e+04 Temperature Pressure (bar) Constr. rmsd 2.96966e+02 -5.97761e+00 2.01347e-04 DD step 15910999 load imb.: force 16.9% Step Time Lambda 15911000 318220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23735e+03 1.23520e+04 5.58373e+01 6.86850e+01 -9.18448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48253e+04 -1.52859e+04 -1.26242e+05 3.14872e+04 -9.47550e+04 Temperature Pressure (bar) Constr. rmsd 3.01190e+02 -3.89074e+01 2.04933e-04 DD step 15911499 load imb.: force 18.7% Step Time Lambda 15911500 318230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14684e+03 1.21845e+04 3.20843e+01 4.77419e+01 -9.09781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50239e+04 -1.51951e+04 -1.25786e+05 3.10495e+04 -9.47365e+04 Temperature Pressure (bar) Constr. rmsd 2.97003e+02 3.24238e+01 1.93976e-04 DD step 15911999 load imb.: force 16.2% Step Time Lambda 15912000 318240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95381e+03 1.23434e+04 3.98427e+01 8.24341e+01 -9.10402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52857e+04 -1.53561e+04 -1.26262e+05 3.18126e+04 -9.44498e+04 Temperature Pressure (bar) Constr. rmsd 3.04303e+02 9.75011e+01 1.99973e-04 DD step 15912499 load imb.: force 22.4% Step Time Lambda 15912500 318250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90827e+03 1.23405e+04 3.89615e+01 6.10724e+01 -9.08510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48990e+04 -1.52377e+04 -1.25639e+05 3.14711e+04 -9.41678e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 -6.15142e+01 1.96311e-04 DD step 15912999 load imb.: force 20.3% Step Time Lambda 15913000 318260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27809e+03 1.23312e+04 4.11552e+01 4.82026e+01 -9.13435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49689e+04 -1.54066e+04 -1.26020e+05 3.16392e+04 -9.43812e+04 Temperature Pressure (bar) Constr. rmsd 3.02644e+02 9.00683e+01 1.93956e-04 DD step 15913499 load imb.: force 19.2% Step Time Lambda 15913500 318270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19340e+03 1.21269e+04 1.99323e+01 7.63991e+01 -9.08871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44569e+04 -1.53090e+04 -1.25236e+05 3.19082e+04 -9.33281e+04 Temperature Pressure (bar) Constr. rmsd 3.05218e+02 -3.26323e+01 1.99783e-04 DD step 15913999 load imb.: force 22.2% Step Time Lambda 15914000 318280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00851e+03 1.22909e+04 3.66683e+01 5.86183e+01 -9.14553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43644e+04 -1.53156e+04 -1.25741e+05 3.17296e+04 -9.40110e+04 Temperature Pressure (bar) Constr. rmsd 3.03509e+02 -6.05952e+01 1.97573e-04 DD step 15914499 load imb.: force 20.9% Step Time Lambda 15914500 318290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20568e+03 1.23301e+04 2.43766e+01 5.01989e+01 -9.17231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44687e+04 -1.54297e+04 -1.26011e+05 3.17003e+04 -9.43109e+04 Temperature Pressure (bar) Constr. rmsd 3.03229e+02 -4.04857e+00 2.00543e-04 DD step 15914999 load imb.: force 20.5% Step Time Lambda 15915000 318300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04946e+03 1.23489e+04 3.58487e+01 5.20950e+01 -9.19345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46404e+04 -1.52779e+04 -1.26367e+05 3.09050e+04 -9.54616e+04 Temperature Pressure (bar) Constr. rmsd 2.95622e+02 -3.35121e+01 1.88972e-04 DD step 15915499 load imb.: force 19.1% Step Time Lambda 15915500 318310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08197e+03 1.22916e+04 3.00096e+01 6.11975e+01 -9.13762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48598e+04 -1.51990e+04 -1.25970e+05 3.11732e+04 -9.47971e+04 Temperature Pressure (bar) Constr. rmsd 2.98187e+02 -4.69252e+01 1.89763e-04 DD step 15915999 load imb.: force 20.2% Step Time Lambda 15916000 318320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99076e+03 1.23739e+04 3.28829e+01 6.00102e+01 -9.15873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46126e+04 -1.51132e+04 -1.25855e+05 3.12776e+04 -9.45779e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 -5.22720e+01 2.02815e-04 DD step 15916499 load imb.: force 20.4% Step Time Lambda 15916500 318330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06416e+03 1.23545e+04 3.12621e+01 4.77133e+01 -9.06399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52699e+04 -1.52220e+04 -1.25634e+05 3.09671e+04 -9.46671e+04 Temperature Pressure (bar) Constr. rmsd 2.96215e+02 3.28265e+01 1.90902e-04 DD step 15916999 load imb.: force 20.0% Step Time Lambda 15917000 318340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03870e+03 1.22479e+04 3.50250e+01 6.11015e+01 -9.07263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47718e+04 -1.52107e+04 -1.25326e+05 3.09719e+04 -9.43542e+04 Temperature Pressure (bar) Constr. rmsd 2.96261e+02 -5.81779e+01 1.89282e-04 DD step 15917499 load imb.: force 16.6% Step Time Lambda 15917500 318350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95617e+03 1.22433e+04 5.60595e+01 7.69154e+01 -9.10706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49752e+04 -1.52843e+04 -1.25998e+05 3.14015e+04 -9.45962e+04 Temperature Pressure (bar) Constr. rmsd 3.00371e+02 6.69818e+01 1.97251e-04 DD step 15917999 load imb.: force 19.2% Step Time Lambda 15918000 318360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16924e+03 1.24278e+04 4.26708e+01 6.13003e+01 -9.11293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49561e+04 -1.53375e+04 -1.25722e+05 3.12645e+04 -9.44574e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 -2.06768e+01 1.97782e-04 DD step 15918499 load imb.: force 21.8% Step Time Lambda 15918500 318370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08631e+03 1.22565e+04 4.15356e+01 5.03261e+01 -9.10671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53589e+04 -1.53272e+04 -1.26319e+05 3.18965e+04 -9.44221e+04 Temperature Pressure (bar) Constr. rmsd 3.05106e+02 1.01052e+02 2.02739e-04 DD step 15918999 load imb.: force 20.5% Step Time Lambda 15919000 318380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16257e+03 1.23108e+04 3.24889e+01 6.96605e+01 -9.12385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45467e+04 -1.53240e+04 -1.25534e+05 3.10729e+04 -9.44607e+04 Temperature Pressure (bar) Constr. rmsd 2.97228e+02 -5.90989e+01 1.95766e-04 DD step 15919499 load imb.: force 20.2% Step Time Lambda 15919500 318390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02655e+03 1.22629e+04 3.60567e+01 6.87962e+01 -9.15621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50397e+04 -1.53989e+04 -1.26606e+05 3.12364e+04 -9.53700e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 -2.00834e+01 1.91975e-04 DD step 15919999 load imb.: force 18.7% Step Time Lambda 15920000 318400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13968e+03 1.21258e+04 4.80308e+01 4.63477e+01 -9.12177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50078e+04 -1.52809e+04 -1.26147e+05 3.18637e+04 -9.42828e+04 Temperature Pressure (bar) Constr. rmsd 3.04792e+02 1.37595e+01 1.98661e-04 DD step 15920499 load imb.: force 22.1% Step Time Lambda 15920500 318410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04412e+03 1.23969e+04 3.02061e+01 5.28721e+01 -9.07150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56156e+04 -1.53925e+04 -1.26199e+05 3.16629e+04 -9.45362e+04 Temperature Pressure (bar) Constr. rmsd 3.02871e+02 1.71763e+01 2.06536e-04 DD step 15920999 load imb.: force 18.5% Step Time Lambda 15921000 318420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07755e+03 1.23405e+04 3.69850e+01 6.35795e+01 -9.13242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51010e+04 -1.52890e+04 -1.26196e+05 3.11241e+04 -9.50715e+04 Temperature Pressure (bar) Constr. rmsd 2.97717e+02 -7.25029e+00 1.82107e-04 DD step 15921499 load imb.: force 19.4% Step Time Lambda 15921500 318430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31778e+03 1.19937e+04 5.36448e+01 6.72953e+01 -9.06041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43251e+04 -1.52182e+04 -1.24715e+05 3.12057e+04 -9.35093e+04 Temperature Pressure (bar) Constr. rmsd 2.98498e+02 -1.01866e+01 1.98063e-04 DD step 15921999 load imb.: force 19.5% Step Time Lambda 15922000 318440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09879e+03 1.20091e+04 3.08425e+01 6.24551e+01 -9.18638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41347e+04 -1.51045e+04 -1.25902e+05 3.16842e+04 -9.42176e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 -6.98015e+01 1.92974e-04 DD step 15922499 load imb.: force 19.7% Step Time Lambda 15922500 318450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03939e+03 1.23614e+04 3.45668e+01 5.23797e+01 -9.12607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48627e+04 -1.52984e+04 -1.25934e+05 3.07204e+04 -9.52138e+04 Temperature Pressure (bar) Constr. rmsd 2.93856e+02 -5.00947e+01 1.92899e-04 DD step 15922999 load imb.: force 19.3% Step Time Lambda 15923000 318460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98963e+03 1.24252e+04 1.97250e+01 8.50648e+01 -9.13115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58354e+04 -1.54152e+04 -1.27043e+05 3.10362e+04 -9.60064e+04 Temperature Pressure (bar) Constr. rmsd 2.96877e+02 8.60584e+01 2.02706e-04 DD step 15923499 load imb.: force 18.6% Step Time Lambda 15923500 318470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91901e+03 1.23139e+04 2.96679e+01 4.87610e+01 -9.08131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47645e+04 -1.51157e+04 -1.25382e+05 3.13890e+04 -9.39929e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 -1.56022e+01 1.98452e-04 DD step 15923999 load imb.: force 21.7% Step Time Lambda 15924000 318480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77906e+03 1.22537e+04 3.65249e+01 8.10371e+01 -9.10361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50090e+04 -1.53030e+04 -1.26198e+05 3.11252e+04 -9.50725e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 -7.50717e+01 2.06098e-04 DD step 15924499 load imb.: force 20.7% Step Time Lambda 15924500 318490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08417e+03 1.23908e+04 4.99114e+01 6.66920e+01 -9.12133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48607e+04 -1.54596e+04 -1.25942e+05 3.14244e+04 -9.45177e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 -5.35229e+01 1.99464e-04 DD step 15924999 load imb.: force 18.6% Step Time Lambda 15925000 318500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10935e+03 1.21668e+04 2.18495e+01 7.72697e+01 -9.12313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48007e+04 -1.53961e+04 -1.26053e+05 3.12196e+04 -9.48331e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 -1.04976e+02 1.94824e-04 DD step 15925499 load imb.: force 17.0% Step Time Lambda 15925500 318510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17070e+03 1.21637e+04 4.50614e+01 6.71023e+01 -9.17056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44386e+04 -1.52586e+04 -1.25956e+05 3.15877e+04 -9.43685e+04 Temperature Pressure (bar) Constr. rmsd 3.02152e+02 -9.62147e+01 1.95635e-04 DD step 15925999 load imb.: force 17.4% Step Time Lambda 15926000 318520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16812e+03 1.21196e+04 2.66491e+01 6.44503e+01 -9.11367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46929e+04 -1.50999e+04 -1.25551e+05 3.12799e+04 -9.42708e+04 Temperature Pressure (bar) Constr. rmsd 2.99208e+02 3.95970e+00 1.89318e-04 DD step 15926499 load imb.: force 19.6% Step Time Lambda 15926500 318530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18086e+03 1.24775e+04 3.47085e+01 5.59013e+01 -9.15940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49076e+04 -1.53353e+04 -1.26088e+05 3.17401e+04 -9.43477e+04 Temperature Pressure (bar) Constr. rmsd 3.03610e+02 1.35342e+01 1.99889e-04 DD step 15926999 load imb.: force 19.2% Step Time Lambda 15927000 318540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03059e+03 1.21410e+04 2.99787e+01 5.93814e+01 -9.08001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53435e+04 -1.52381e+04 -1.26121e+05 3.11580e+04 -9.49627e+04 Temperature Pressure (bar) Constr. rmsd 2.98041e+02 -5.26024e+00 1.84472e-04 DD step 15927499 load imb.: force 19.9% Step Time Lambda 15927500 318550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08874e+03 1.20876e+04 3.12392e+01 6.49632e+01 -9.12721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44572e+04 -1.51468e+04 -1.25604e+05 3.13595e+04 -9.42442e+04 Temperature Pressure (bar) Constr. rmsd 2.99969e+02 -8.49068e+01 1.90745e-04 DD step 15927999 load imb.: force 18.9% Step Time Lambda 15928000 318560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94246e+03 1.21591e+04 2.51270e+01 3.78992e+01 -9.11205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49257e+04 -1.51719e+04 -1.26054e+05 3.17526e+04 -9.43009e+04 Temperature Pressure (bar) Constr. rmsd 3.03729e+02 5.75181e+01 2.12571e-04 DD step 15928499 load imb.: force 20.6% Step Time Lambda 15928500 318570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01677e+03 1.22699e+04 3.80662e+01 6.97507e+01 -9.11350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45672e+04 -1.53049e+04 -1.25613e+05 3.12640e+04 -9.43487e+04 Temperature Pressure (bar) Constr. rmsd 2.99055e+02 8.54279e+01 1.93838e-04 DD step 15928999 load imb.: force 18.2% Step Time Lambda 15929000 318580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04491e+03 1.20876e+04 3.87175e+01 5.61729e+01 -9.10122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47558e+04 -1.53045e+04 -1.25845e+05 3.18949e+04 -9.39503e+04 Temperature Pressure (bar) Constr. rmsd 3.05090e+02 9.72307e+01 1.91076e-04 DD step 15929499 load imb.: force 17.5% Step Time Lambda 15929500 318590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04571e+03 1.23721e+04 2.60765e+01 6.82322e+01 -9.11140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49166e+04 -1.52613e+04 -1.25780e+05 3.10510e+04 -9.47288e+04 Temperature Pressure (bar) Constr. rmsd 2.97018e+02 -1.91194e+01 1.92089e-04 DD step 15929999 load imb.: force 22.9% Step Time Lambda 15930000 318600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94293e+03 1.24048e+04 3.04457e+01 7.81028e+01 -9.12485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48350e+04 -1.53198e+04 -1.25947e+05 3.18331e+04 -9.41138e+04 Temperature Pressure (bar) Constr. rmsd 3.04500e+02 -3.94945e+01 1.96019e-04 DD step 15930499 load imb.: force 18.2% Step Time Lambda 15930500 318610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14438e+03 1.21268e+04 4.14522e+01 4.41139e+01 -9.14011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47968e+04 -1.51455e+04 -1.25987e+05 3.08971e+04 -9.50897e+04 Temperature Pressure (bar) Constr. rmsd 2.95546e+02 1.08808e+02 1.88377e-04 DD step 15930999 load imb.: force 18.0% Step Time Lambda 15931000 318620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98163e+03 1.22316e+04 5.42546e+01 4.48205e+01 -9.16536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44226e+04 -1.51971e+04 -1.25961e+05 3.15552e+04 -9.44058e+04 Temperature Pressure (bar) Constr. rmsd 3.01841e+02 -1.52285e+00 2.05246e-04 DD step 15931499 load imb.: force 20.7% Step Time Lambda 15931500 318630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17900e+03 1.21813e+04 2.03742e+01 6.01188e+01 -9.15194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54510e+04 -1.52609e+04 -1.26790e+05 3.14261e+04 -9.53644e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 -9.60351e+00 2.07150e-04 DD step 15931999 load imb.: force 21.1% Step Time Lambda 15932000 318640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00389e+03 1.22984e+04 5.68090e+01 8.50527e+01 -9.14767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55317e+04 -1.53458e+04 -1.26910e+05 3.18730e+04 -9.50372e+04 Temperature Pressure (bar) Constr. rmsd 3.04881e+02 -2.62970e+01 1.99239e-04 DD step 15932499 load imb.: force 18.8% Step Time Lambda 15932500 318650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01270e+03 1.20808e+04 3.47818e+01 5.43335e+01 -9.11052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46907e+04 -1.51103e+04 -1.25724e+05 3.15499e+04 -9.41737e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 5.89456e+01 1.88475e-04 DD step 15932999 load imb.: force 20.2% Step Time Lambda 15933000 318660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10634e+03 1.23185e+04 2.68499e+01 6.07686e+01 -9.14137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49376e+04 -1.53083e+04 -1.26147e+05 3.14964e+04 -9.46507e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 -3.99067e+01 2.06469e-04 DD step 15933499 load imb.: force 16.6% Step Time Lambda 15933500 318670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18668e+03 1.22600e+04 2.15213e+01 7.72557e+01 -9.12127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49334e+04 -1.53384e+04 -1.25939e+05 3.13462e+04 -9.45928e+04 Temperature Pressure (bar) Constr. rmsd 2.99842e+02 -8.97742e+01 1.95548e-04 DD step 15933999 load imb.: force 19.7% Step Time Lambda 15934000 318680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12003e+03 1.20273e+04 2.14573e+01 6.87026e+01 -9.16784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42411e+04 -1.49760e+04 -1.25658e+05 3.16179e+04 -9.40401e+04 Temperature Pressure (bar) Constr. rmsd 3.02440e+02 -5.71431e+01 1.93614e-04 DD step 15934499 load imb.: force 17.6% Step Time Lambda 15934500 318690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93313e+03 1.22751e+04 2.22172e+01 7.00123e+01 -9.15631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48773e+04 -1.51864e+04 -1.26326e+05 3.17866e+04 -9.45397e+04 Temperature Pressure (bar) Constr. rmsd 3.04055e+02 8.34844e+00 1.89015e-04 DD step 15934999 load imb.: force 18.2% Step Time Lambda 15935000 318700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07092e+03 1.22798e+04 3.64417e+01 3.98114e+01 -9.13655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46935e+04 -1.52861e+04 -1.25918e+05 3.13330e+04 -9.45851e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 -6.99663e+01 1.96528e-04 DD step 15935499 load imb.: force 19.6% Step Time Lambda 15935500 318710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07342e+03 1.20595e+04 1.96870e+01 7.68095e+01 -9.11799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44461e+04 -1.50549e+04 -1.25451e+05 3.09902e+04 -9.44613e+04 Temperature Pressure (bar) Constr. rmsd 2.96436e+02 4.36660e+01 1.98823e-04 DD step 15935999 load imb.: force 22.1% Step Time Lambda 15936000 318720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16005e+03 1.23674e+04 2.24077e+01 6.84252e+01 -9.12429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49021e+04 -1.53361e+04 -1.25863e+05 3.15101e+04 -9.43528e+04 Temperature Pressure (bar) Constr. rmsd 3.01409e+02 2.28403e+01 1.80100e-04 DD step 15936499 load imb.: force 23.9% Step Time Lambda 15936500 318730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24104e+03 1.21709e+04 3.31238e+01 6.58097e+01 -9.14810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45023e+04 -1.52113e+04 -1.25684e+05 3.16082e+04 -9.40756e+04 Temperature Pressure (bar) Constr. rmsd 3.02348e+02 4.35097e+01 1.83818e-04 DD step 15936999 load imb.: force 19.5% Step Time Lambda 15937000 318740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21166e+03 1.22340e+04 3.01294e+01 7.23182e+01 -9.12364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47185e+04 -1.53441e+04 -1.25751e+05 3.16716e+04 -9.40793e+04 Temperature Pressure (bar) Constr. rmsd 3.02954e+02 -9.59775e+01 1.93058e-04 DD step 15937499 load imb.: force 18.9% Step Time Lambda 15937500 318750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21366e+03 1.24499e+04 3.36794e+01 4.55068e+01 -9.13750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54850e+04 -1.54844e+04 -1.26602e+05 3.13022e+04 -9.52995e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 -4.63635e+01 2.02328e-04 DD step 15937999 load imb.: force 17.2% Step Time Lambda 15938000 318760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13630e+03 1.24051e+04 2.19979e+01 6.60641e+01 -9.13266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54455e+04 -1.54093e+04 -1.26552e+05 3.11804e+04 -9.53716e+04 Temperature Pressure (bar) Constr. rmsd 2.98256e+02 -9.90748e+01 1.93135e-04 DD step 15938499 load imb.: force 22.5% Step Time Lambda 15938500 318770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11695e+03 1.25019e+04 3.47806e+01 4.69969e+01 -9.20357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50691e+04 -1.53379e+04 -1.26742e+05 3.18177e+04 -9.49243e+04 Temperature Pressure (bar) Constr. rmsd 3.04352e+02 7.73532e+01 2.02223e-04 DD step 15938999 load imb.: force 19.0% Step Time Lambda 15939000 318780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06118e+03 1.22535e+04 3.02942e+01 4.78528e+01 -9.14028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51082e+04 -1.52665e+04 -1.26385e+05 3.13381e+04 -9.50466e+04 Temperature Pressure (bar) Constr. rmsd 2.99764e+02 -2.90534e+01 2.23684e-04 DD step 15939499 load imb.: force 19.0% Step Time Lambda 15939500 318790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35296e+03 1.25121e+04 3.82311e+01 6.98580e+01 -9.19928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47130e+04 -1.52881e+04 -1.26021e+05 3.09491e+04 -9.50716e+04 Temperature Pressure (bar) Constr. rmsd 2.96044e+02 -9.10400e+01 1.89548e-04 DD step 15939999 load imb.: force 18.6% Step Time Lambda 15940000 318800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13743e+03 1.23466e+04 2.19360e+01 4.81060e+01 -9.07972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55276e+04 -1.52933e+04 -1.26064e+05 3.14586e+04 -9.46055e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 4.61842e+01 1.91869e-04 DD step 15940499 load imb.: force 20.1% Step Time Lambda 15940500 318810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25533e+03 1.21588e+04 3.52628e+01 5.33822e+01 -9.13552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43154e+04 -1.51638e+04 -1.25332e+05 3.13961e+04 -9.39356e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 2.67682e+01 1.97068e-04 DD step 15940999 load imb.: force 17.2% Step Time Lambda 15941000 318820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03423e+03 1.22083e+04 2.94947e+01 4.31167e+01 -9.14749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48429e+04 -1.51749e+04 -1.26178e+05 3.13811e+04 -9.47965e+04 Temperature Pressure (bar) Constr. rmsd 3.00175e+02 1.17908e+02 2.04425e-04 DD step 15941499 load imb.: force 21.8% Step Time Lambda 15941500 318830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94840e+03 1.21650e+04 3.85867e+01 8.12010e+01 -9.06620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49059e+04 -1.52250e+04 -1.25560e+05 3.12417e+04 -9.43181e+04 Temperature Pressure (bar) Constr. rmsd 2.98842e+02 -9.13792e+00 1.90691e-04 DD step 15941999 load imb.: force 18.8% Step Time Lambda 15942000 318840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14475e+03 1.22695e+04 2.32452e+01 6.56535e+01 -9.09043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49255e+04 -1.53062e+04 -1.25633e+05 3.13099e+04 -9.43228e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 -4.16615e+01 1.88590e-04 DD step 15942499 load imb.: force 20.4% Step Time Lambda 15942500 318850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19349e+03 1.20322e+04 4.30385e+01 6.56500e+01 -9.05107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47941e+04 -1.52370e+04 -1.25208e+05 3.14909e+04 -9.37166e+04 Temperature Pressure (bar) Constr. rmsd 3.01226e+02 -8.68051e+00 1.91239e-04 DD step 15942999 load imb.: force 18.0% Step Time Lambda 15943000 318860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32995e+03 1.24740e+04 4.30248e+01 5.99914e+01 -9.08059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48813e+04 -1.55138e+04 -1.25294e+05 3.13209e+04 -9.39730e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 -3.15991e+01 1.99787e-04 DD step 15943499 load imb.: force 18.6% Step Time Lambda 15943500 318870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03783e+03 1.25104e+04 2.62145e+01 5.63899e+01 -9.15102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54989e+04 -1.53772e+04 -1.26755e+05 3.10799e+04 -9.56756e+04 Temperature Pressure (bar) Constr. rmsd 2.97294e+02 9.57692e-02 1.95105e-04 DD step 15943999 load imb.: force 18.0% Step Time Lambda 15944000 318880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93983e+03 1.21557e+04 3.40231e+01 6.22201e+01 -9.13333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48441e+04 -1.51904e+04 -1.26176e+05 3.17644e+04 -9.44117e+04 Temperature Pressure (bar) Constr. rmsd 3.03842e+02 -8.69684e+00 1.90571e-04 DD step 15944499 load imb.: force 17.7% Step Time Lambda 15944500 318890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99019e+03 1.21943e+04 2.81942e+01 7.66088e+01 -9.15199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47208e+04 -1.51863e+04 -1.26138e+05 3.13224e+04 -9.48153e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 -1.17722e+01 1.91462e-04 DD step 15944999 load imb.: force 18.8% Step Time Lambda 15945000 318900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10868e+03 1.21668e+04 2.26906e+01 6.06493e+01 -9.09255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44475e+04 -1.51416e+04 -1.25156e+05 3.13994e+04 -9.37564e+04 Temperature Pressure (bar) Constr. rmsd 3.00351e+02 6.56344e-02 2.01334e-04 DD step 15945499 load imb.: force 18.5% Step Time Lambda 15945500 318910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01296e+03 1.23256e+04 2.78870e+01 3.50869e+01 -9.16433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48247e+04 -1.53337e+04 -1.26400e+05 3.13240e+04 -9.50762e+04 Temperature Pressure (bar) Constr. rmsd 2.99629e+02 -6.35499e+01 2.07091e-04 DD step 15945999 load imb.: force 19.1% Step Time Lambda 15946000 318920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18288e+03 1.23768e+04 3.98385e+01 6.81890e+01 -9.10776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53011e+04 -1.54366e+04 -1.26148e+05 3.12635e+04 -9.48841e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 6.00986e+01 1.91159e-04 DD step 15946499 load imb.: force 18.0% Step Time Lambda 15946500 318930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17146e+03 1.23321e+04 2.04482e+01 6.97589e+01 -9.13365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49397e+04 -1.54355e+04 -1.26118e+05 3.08335e+04 -9.52843e+04 Temperature Pressure (bar) Constr. rmsd 2.94938e+02 -1.04332e+02 1.97860e-04 DD step 15946999 load imb.: force 20.1% Step Time Lambda 15947000 318940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04051e+03 1.21039e+04 2.10763e+01 4.94564e+01 -9.07536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49168e+04 -1.52322e+04 -1.25688e+05 3.14603e+04 -9.42273e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 2.66897e+01 1.92658e-04 DD step 15947499 load imb.: force 19.1% Step Time Lambda 15947500 318950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03607e+03 1.22785e+04 2.70012e+01 6.94783e+01 -9.15583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45695e+04 -1.53738e+04 -1.26091e+05 3.14074e+04 -9.46832e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 -1.10879e+02 1.99667e-04 DD step 15947999 load imb.: force 17.1% Step Time Lambda 15948000 318960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24371e+03 1.21654e+04 3.72942e+01 4.84220e+01 -9.17386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46626e+04 -1.53479e+04 -1.26254e+05 3.13237e+04 -9.49306e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 3.47162e+00 1.90038e-04 DD step 15948499 load imb.: force 19.9% Step Time Lambda 15948500 318970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18202e+03 1.23436e+04 2.90515e+01 5.03588e+01 -9.08144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48252e+04 -1.54949e+04 -1.25529e+05 3.10319e+04 -9.44975e+04 Temperature Pressure (bar) Constr. rmsd 2.96835e+02 -7.20690e+01 2.02969e-04 DD step 15948999 load imb.: force 21.4% Step Time Lambda 15949000 318980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03253e+03 1.22983e+04 1.36282e+01 5.94297e+01 -9.07738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52412e+04 -1.52658e+04 -1.25877e+05 3.14749e+04 -9.44020e+04 Temperature Pressure (bar) Constr. rmsd 3.01073e+02 4.59066e+01 1.96337e-04 DD step 15949499 load imb.: force 21.1% Step Time Lambda 15949500 318990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98969e+03 1.21493e+04 3.72590e+01 5.98381e+01 -9.08948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46709e+04 -1.53036e+04 -1.25633e+05 3.09303e+04 -9.47030e+04 Temperature Pressure (bar) Constr. rmsd 2.95863e+02 -7.55875e+01 1.84615e-04 DD step 15949999 load imb.: force 18.7% Step Time Lambda 15950000 319000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19303e+03 1.19048e+04 4.93873e+01 6.21882e+01 -9.10672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43984e+04 -1.51247e+04 -1.25381e+05 3.14264e+04 -9.39544e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 5.30003e+00 2.00938e-04 DD step 15950499 load imb.: force 18.1% Step Time Lambda 15950500 319010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15776e+03 1.21963e+04 3.05886e+01 1.01699e+02 -9.15965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45818e+04 -1.51435e+04 -1.25835e+05 3.13163e+04 -9.45191e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 7.59667e+01 1.96541e-04 DD step 15950999 load imb.: force 20.6% Step Time Lambda 15951000 319020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19469e+03 1.21363e+04 2.55546e+01 5.82472e+01 -9.13354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48947e+04 -1.51626e+04 -1.25978e+05 3.14425e+04 -9.45355e+04 Temperature Pressure (bar) Constr. rmsd 3.00762e+02 -9.50098e+00 1.95014e-04 DD step 15951499 load imb.: force 20.4% Step Time Lambda 15951500 319030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94116e+03 1.22703e+04 3.41158e+01 6.45610e+01 -9.08315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50156e+04 -1.51637e+04 -1.25701e+05 3.06727e+04 -9.50280e+04 Temperature Pressure (bar) Constr. rmsd 2.93399e+02 -5.11903e+01 1.97046e-04 DD step 15951999 load imb.: force 18.4% Step Time Lambda 15952000 319040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93202e+03 1.23208e+04 2.71663e+01 5.83142e+01 -9.12650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55819e+04 -1.53524e+04 -1.26861e+05 3.12967e+04 -9.55642e+04 Temperature Pressure (bar) Constr. rmsd 2.99368e+02 -2.05374e+01 2.05998e-04 DD step 15952499 load imb.: force 18.6% Step Time Lambda 15952500 319050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16041e+03 1.23486e+04 3.31930e+01 8.68606e+01 -9.08270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51092e+04 -1.51890e+04 -1.25496e+05 3.15646e+04 -9.39314e+04 Temperature Pressure (bar) Constr. rmsd 3.01931e+02 -1.81353e+01 2.01204e-04 DD step 15952999 load imb.: force 19.1% Step Time Lambda 15953000 319060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23018e+03 1.21767e+04 3.34979e+01 5.67574e+01 -9.13301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46134e+04 -1.51692e+04 -1.25616e+05 3.15625e+04 -9.40532e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 -2.94318e+01 1.99668e-04 DD step 15953499 load imb.: force 18.3% Step Time Lambda 15953500 319070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30498e+03 1.23895e+04 3.56318e+01 7.23365e+01 -9.13928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53029e+04 -1.54062e+04 -1.26299e+05 3.15164e+04 -9.47830e+04 Temperature Pressure (bar) Constr. rmsd 3.01470e+02 4.08327e+01 2.04034e-04 DD step 15953999 load imb.: force 19.5% Step Time Lambda 15954000 319080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97067e+03 1.21951e+04 2.44747e+01 6.86587e+01 -9.12881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48874e+04 -1.52904e+04 -1.26207e+05 3.15400e+04 -9.46670e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 5.08021e+01 1.98959e-04 DD step 15954499 load imb.: force 21.5% Step Time Lambda 15954500 319090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14065e+03 1.19715e+04 2.48011e+01 7.92948e+01 -9.18373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48488e+04 -1.53627e+04 -1.26833e+05 3.14300e+04 -9.54025e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 -5.93374e+01 2.03286e-04 DD step 15954999 load imb.: force 17.2% Step Time Lambda 15955000 319100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03128e+03 1.22257e+04 3.70090e+01 5.92239e+01 -9.15469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48163e+04 -1.52566e+04 -1.26267e+05 3.10288e+04 -9.52377e+04 Temperature Pressure (bar) Constr. rmsd 2.96806e+02 -7.46171e+01 1.93014e-04 DD step 15955499 load imb.: force 21.7% Step Time Lambda 15955500 319110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97250e+03 1.23928e+04 1.87531e+01 7.61166e+01 -9.07768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53962e+04 -1.52062e+04 -1.25919e+05 3.10603e+04 -9.48587e+04 Temperature Pressure (bar) Constr. rmsd 2.97107e+02 8.59163e-01 1.95278e-04 DD step 15955999 load imb.: force 22.9% Step Time Lambda 15956000 319120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09993e+03 1.23492e+04 3.95567e+01 6.30129e+01 -9.08747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52157e+04 -1.54162e+04 -1.25955e+05 3.12137e+04 -9.47412e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 6.20752e+01 1.88132e-04 DD step 15956499 load imb.: force 22.3% Step Time Lambda 15956500 319130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06104e+03 1.21794e+04 2.33731e+01 4.23347e+01 -9.11583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49542e+04 -1.52842e+04 -1.26091e+05 3.14749e+04 -9.46157e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 3.01875e+00 2.01921e-04 DD step 15956999 load imb.: force 17.6% Step Time Lambda 15957000 319140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07356e+03 1.21620e+04 3.34531e+01 5.07049e+01 -9.10297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53523e+04 -1.53588e+04 -1.26421e+05 3.15945e+04 -9.48266e+04 Temperature Pressure (bar) Constr. rmsd 3.02217e+02 8.35695e+01 1.97190e-04 DD step 15957499 load imb.: force 16.9% Step Time Lambda 15957500 319150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14290e+03 1.21939e+04 3.17510e+01 5.95464e+01 -9.11500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44422e+04 -1.53121e+04 -1.25476e+05 3.17247e+04 -9.37516e+04 Temperature Pressure (bar) Constr. rmsd 3.03462e+02 -9.82304e+01 1.87371e-04 DD step 15957999 load imb.: force 20.3% Step Time Lambda 15958000 319160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00091e+03 1.21988e+04 3.33594e+01 9.03107e+01 -9.10173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40965e+04 -1.53047e+04 -1.25095e+05 3.17262e+04 -9.33689e+04 Temperature Pressure (bar) Constr. rmsd 3.03476e+02 -2.72250e+01 1.92966e-04 DD step 15958499 load imb.: force 19.3% Step Time Lambda 15958500 319170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02084e+03 1.21710e+04 3.46151e+01 4.71368e+01 -9.13299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49655e+04 -1.52700e+04 -1.26292e+05 3.15116e+04 -9.47801e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 -1.18062e+02 2.01984e-04 DD step 15958999 load imb.: force 19.4% Step Time Lambda 15959000 319180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03345e+03 1.21783e+04 3.56279e+01 4.59372e+01 -9.14113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43648e+04 -1.51604e+04 -1.25643e+05 3.07761e+04 -9.48670e+04 Temperature Pressure (bar) Constr. rmsd 2.94388e+02 -6.89492e+01 1.92134e-04 DD step 15959499 load imb.: force 21.5% Step Time Lambda 15959500 319190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17284e+03 1.23731e+04 3.28447e+01 5.02234e+01 -9.10694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57350e+04 -1.53570e+04 -1.26532e+05 3.08994e+04 -9.56331e+04 Temperature Pressure (bar) Constr. rmsd 2.95568e+02 1.69564e+02 2.02876e-04 DD step 15959999 load imb.: force 19.6% Step Time Lambda 15960000 319200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00892e+03 1.23462e+04 3.11900e+01 4.16878e+01 -9.15182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47975e+04 -1.54041e+04 -1.26292e+05 3.16651e+04 -9.46266e+04 Temperature Pressure (bar) Constr. rmsd 3.02893e+02 4.88356e+00 1.92352e-04 DD step 15960499 load imb.: force 18.7% Step Time Lambda 15960500 319210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07423e+03 1.23491e+04 3.05911e+01 3.25886e+01 -9.11414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49498e+04 -1.53041e+04 -1.25909e+05 3.12958e+04 -9.46130e+04 Temperature Pressure (bar) Constr. rmsd 2.99359e+02 -2.76830e+01 1.93280e-04 DD step 15960999 load imb.: force 18.8% Step Time Lambda 15961000 319220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22029e+03 1.22563e+04 1.44008e+01 7.05856e+01 -9.13710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49001e+04 -1.54139e+04 -1.26123e+05 3.15737e+04 -9.45497e+04 Temperature Pressure (bar) Constr. rmsd 3.02018e+02 6.44073e+00 2.02110e-04 DD step 15961499 load imb.: force 25.2% Step Time Lambda 15961500 319230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07234e+03 1.22053e+04 3.84482e+01 6.37768e+01 -9.12292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46980e+04 -1.52927e+04 -1.25840e+05 3.12932e+04 -9.45469e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 -4.56161e+01 1.91868e-04 DD step 15961999 load imb.: force 20.0% Step Time Lambda 15962000 319240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98907e+03 1.20214e+04 2.50927e+01 7.18356e+01 -9.11182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47892e+04 -1.52373e+04 -1.26037e+05 3.15108e+04 -9.45266e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 3.26397e+01 1.82714e-04 DD step 15962499 load imb.: force 22.9% Step Time Lambda 15962500 319250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13818e+03 1.22146e+04 2.19664e+01 4.85387e+01 -9.13379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51263e+04 -1.53474e+04 -1.26388e+05 3.15469e+04 -9.48414e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 3.24117e+01 2.04115e-04 DD step 15962999 load imb.: force 17.7% Step Time Lambda 15963000 319260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99929e+03 1.22441e+04 2.00747e+01 6.53018e+01 -9.11251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48821e+04 -1.52964e+04 -1.25975e+05 3.13620e+04 -9.46129e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 3.19751e+01 2.05005e-04 DD step 15963499 load imb.: force 20.5% Step Time Lambda 15963500 319270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91063e+03 1.23130e+04 2.27664e+01 4.70196e+01 -9.13545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47985e+04 -1.53129e+04 -1.26172e+05 3.11666e+04 -9.50057e+04 Temperature Pressure (bar) Constr. rmsd 2.98124e+02 -3.78138e+00 1.90757e-04 DD step 15963999 load imb.: force 20.2% Step Time Lambda 15964000 319280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12362e+03 1.24230e+04 3.31399e+01 5.59116e+01 -9.12818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49233e+04 -1.54742e+04 -1.26044e+05 3.16424e+04 -9.44012e+04 Temperature Pressure (bar) Constr. rmsd 3.02675e+02 4.46267e+01 1.96060e-04 DD step 15964499 load imb.: force 18.4% Step Time Lambda 15964500 319290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14904e+03 1.20071e+04 2.64447e+01 5.93182e+01 -9.14399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48014e+04 -1.52331e+04 -1.26232e+05 3.15510e+04 -9.46815e+04 Temperature Pressure (bar) Constr. rmsd 3.01801e+02 -1.63355e+01 1.94455e-04 DD step 15964999 load imb.: force 19.3% Step Time Lambda 15965000 319300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15585e+03 1.22849e+04 2.74871e+01 5.82750e+01 -9.13198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50168e+04 -1.52970e+04 -1.26107e+05 3.11593e+04 -9.49478e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 8.68309e+00 2.04451e-04 DD step 15965499 load imb.: force 17.7% Step Time Lambda 15965500 319310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12512e+03 1.21484e+04 2.63301e+01 4.72696e+01 -9.16369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44473e+04 -1.52013e+04 -1.25938e+05 3.14141e+04 -9.45243e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 -5.48494e+01 2.02377e-04 DD step 15965999 load imb.: force 20.2% Step Time Lambda 15966000 319320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01801e+03 1.19943e+04 2.82576e+01 5.49369e+01 -9.12119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42065e+04 -1.51621e+04 -1.25485e+05 3.10645e+04 -9.44205e+04 Temperature Pressure (bar) Constr. rmsd 2.97147e+02 -1.31491e+02 1.94022e-04 DD step 15966499 load imb.: force 22.3% Step Time Lambda 15966500 319330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86793e+03 1.22133e+04 4.91288e+01 4.55950e+01 -9.11941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50155e+04 -1.51685e+04 -1.26202e+05 3.11339e+04 -9.50684e+04 Temperature Pressure (bar) Constr. rmsd 2.97811e+02 -1.52908e+01 1.95822e-04 DD step 15966999 load imb.: force 17.2% Step Time Lambda 15967000 319340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18318e+03 1.21550e+04 2.54229e+01 4.51473e+01 -9.12243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49204e+04 -1.52971e+04 -1.26033e+05 3.21025e+04 -9.39306e+04 Temperature Pressure (bar) Constr. rmsd 3.07076e+02 6.18282e+01 2.01700e-04 DD step 15967499 load imb.: force 19.7% Step Time Lambda 15967500 319350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12984e+03 1.23437e+04 3.32399e+01 4.92394e+01 -9.12598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51122e+04 -1.53510e+04 -1.26167e+05 3.08238e+04 -9.53432e+04 Temperature Pressure (bar) Constr. rmsd 2.94845e+02 -4.35335e+01 2.02516e-04 DD step 15967999 load imb.: force 20.5% Step Time Lambda 15968000 319360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02056e+03 1.20434e+04 3.70219e+01 6.15716e+01 -9.13504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39212e+04 -1.51193e+04 -1.25228e+05 3.13501e+04 -9.38782e+04 Temperature Pressure (bar) Constr. rmsd 2.99879e+02 -7.54428e+01 1.91052e-04 DD step 15968499 load imb.: force 21.3% Step Time Lambda 15968500 319370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18129e+03 1.22999e+04 3.59814e+01 6.48507e+01 -9.09862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47401e+04 -1.53432e+04 -1.25487e+05 3.09929e+04 -9.44945e+04 Temperature Pressure (bar) Constr. rmsd 2.96462e+02 6.92705e+01 1.97767e-04 DD step 15968999 load imb.: force 19.9% Step Time Lambda 15969000 319380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11497e+03 1.24190e+04 3.12861e+01 6.21472e+01 -9.11987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53345e+04 -1.53287e+04 -1.26235e+05 3.12846e+04 -9.49499e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 5.49196e+01 1.87801e-04 DD step 15969499 load imb.: force 19.6% Step Time Lambda 15969500 319390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96037e+03 1.19206e+04 4.92201e+01 4.56134e+01 -9.09226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42071e+04 -1.50340e+04 -1.25188e+05 3.14370e+04 -9.37508e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 -2.95397e+01 1.88474e-04 DD step 15969999 load imb.: force 18.0% Step Time Lambda 15970000 319400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92593e+03 1.22911e+04 3.49907e+01 5.12807e+01 -9.12277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45149e+04 -1.52202e+04 -1.25660e+05 3.12324e+04 -9.44271e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 -3.46121e+01 1.95000e-04 DD step 15970499 load imb.: force 20.8% Step Time Lambda 15970500 319410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91220e+03 1.19954e+04 2.57876e+01 5.17004e+01 -9.14631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44469e+04 -1.51071e+04 -1.26032e+05 3.11060e+04 -9.49261e+04 Temperature Pressure (bar) Constr. rmsd 2.97544e+02 -7.61769e+01 1.82071e-04 DD step 15970999 load imb.: force 17.0% Step Time Lambda 15971000 319420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09030e+03 1.22899e+04 2.65337e+01 5.58308e+01 -9.16735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45523e+04 -1.53211e+04 -1.26084e+05 3.17125e+04 -9.43719e+04 Temperature Pressure (bar) Constr. rmsd 3.03345e+02 2.14780e+01 1.95958e-04 DD step 15971499 load imb.: force 18.7% Step Time Lambda 15971500 319430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97669e+03 1.23233e+04 2.68332e+01 7.48034e+01 -9.08516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55262e+04 -1.53070e+04 -1.26283e+05 3.12011e+04 -9.50820e+04 Temperature Pressure (bar) Constr. rmsd 2.98454e+02 -2.06406e+01 2.02417e-04 DD step 15971999 load imb.: force 18.4% Step Time Lambda 15972000 319440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07958e+03 1.22139e+04 2.75670e+01 6.58964e+01 -9.06562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48087e+04 -1.52440e+04 -1.25322e+05 3.07265e+04 -9.45955e+04 Temperature Pressure (bar) Constr. rmsd 2.93914e+02 -1.40616e+01 1.83779e-04 DD step 15972499 load imb.: force 18.5% Step Time Lambda 15972500 319450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04923e+03 1.24161e+04 3.22985e+01 5.41888e+01 -9.08833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49349e+04 -1.52918e+04 -1.25558e+05 3.11723e+04 -9.43859e+04 Temperature Pressure (bar) Constr. rmsd 2.98178e+02 2.58938e+01 1.90971e-04 DD step 15972999 load imb.: force 19.0% Step Time Lambda 15973000 319460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23643e+03 1.22421e+04 2.45145e+01 5.16420e+01 -9.09570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45848e+04 -1.53478e+04 -1.25335e+05 3.12365e+04 -9.40984e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 1.14040e+01 1.98728e-04 DD step 15973499 load imb.: force 19.2% Step Time Lambda 15973500 319470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99247e+03 1.23071e+04 3.45798e+01 4.93595e+01 -9.10010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49527e+04 -1.52098e+04 -1.25780e+05 3.16238e+04 -9.41562e+04 Temperature Pressure (bar) Constr. rmsd 3.02497e+02 6.14799e+01 1.95896e-04 DD step 15973999 load imb.: force 19.7% Step Time Lambda 15974000 319480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28493e+03 1.23863e+04 1.52509e+01 5.37872e+01 -9.11136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51465e+04 -1.53117e+04 -1.25832e+05 3.13459e+04 -9.44857e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 -1.36601e+01 2.03953e-04 DD step 15974499 load imb.: force 19.1% Step Time Lambda 15974500 319490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11902e+03 1.22319e+04 3.36819e+01 5.69468e+01 -9.10275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48821e+04 -1.52134e+04 -1.25681e+05 3.09223e+04 -9.47592e+04 Temperature Pressure (bar) Constr. rmsd 2.95786e+02 1.18257e+01 1.85058e-04 DD step 15974999 load imb.: force 19.7% Step Time Lambda 15975000 319500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11840e+03 1.23875e+04 3.40124e+01 5.80806e+01 -9.13550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55421e+04 -1.54170e+04 -1.26716e+05 3.14416e+04 -9.52745e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 2.73585e+01 1.94291e-04 DD step 15975499 load imb.: force 19.9% Step Time Lambda 15975500 319510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04544e+03 1.22941e+04 4.59076e+01 5.14086e+01 -9.11765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50450e+04 -1.53631e+04 -1.26148e+05 3.14180e+04 -9.47297e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 -3.96247e+01 1.89501e-04 DD step 15975999 load imb.: force 18.3% Step Time Lambda 15976000 319520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09653e+03 1.22657e+04 4.29680e+01 5.72492e+01 -9.13012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49376e+04 -1.52504e+04 -1.26027e+05 3.12494e+04 -9.47774e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 7.93016e+01 1.99568e-04 DD step 15976499 load imb.: force 17.9% Step Time Lambda 15976500 319530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08635e+03 1.23831e+04 3.90273e+01 6.62668e+01 -9.12718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48296e+04 -1.53872e+04 -1.25914e+05 3.11786e+04 -9.47354e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 -3.84498e+01 1.94209e-04 DD step 15976999 load imb.: force 21.4% Step Time Lambda 15977000 319540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28274e+03 1.22582e+04 2.07087e+01 4.73565e+01 -9.09795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49785e+04 -1.53363e+04 -1.25685e+05 3.14893e+04 -9.41960e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 -5.42914e+01 1.97921e-04 DD step 15977499 load imb.: force 20.6% Step Time Lambda 15977500 319550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02086e+03 1.20491e+04 3.36217e+01 5.86482e+01 -9.14689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42457e+04 -1.51775e+04 -1.25730e+05 3.16811e+04 -9.40488e+04 Temperature Pressure (bar) Constr. rmsd 3.03045e+02 -4.87331e+01 1.98470e-04 DD step 15977999 load imb.: force 19.7% Step Time Lambda 15978000 319560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05767e+03 1.23100e+04 4.09043e+01 7.61280e+01 -9.14944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48170e+04 -1.53598e+04 -1.26186e+05 3.16988e+04 -9.44876e+04 Temperature Pressure (bar) Constr. rmsd 3.03215e+02 4.91612e+01 1.92005e-04 DD step 15978499 load imb.: force 15.5% Step Time Lambda 15978500 319570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11277e+03 1.23955e+04 2.04305e+01 9.64248e+01 -9.12689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49688e+04 -1.52861e+04 -1.25899e+05 3.13327e+04 -9.45659e+04 Temperature Pressure (bar) Constr. rmsd 2.99713e+02 -7.72699e+01 2.07391e-04 DD step 15978999 load imb.: force 18.7% Step Time Lambda 15979000 319580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13081e+03 1.20836e+04 3.53128e+01 7.02554e+01 -9.11319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43444e+04 -1.51272e+04 -1.25284e+05 3.11925e+04 -9.40910e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 -7.07823e+01 1.91253e-04 DD step 15979499 load imb.: force 21.3% Step Time Lambda 15979500 319590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10717e+03 1.21837e+04 2.48058e+01 5.10927e+01 -9.17556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45132e+04 -1.51671e+04 -1.26069e+05 3.09610e+04 -9.51081e+04 Temperature Pressure (bar) Constr. rmsd 2.96157e+02 -1.12916e+02 1.98627e-04 DD step 15979999 load imb.: force 19.7% Step Time Lambda 15980000 319600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02275e+03 1.24435e+04 2.00651e+01 4.81548e+01 -9.11637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53909e+04 -1.53704e+04 -1.26391e+05 3.15901e+04 -9.48004e+04 Temperature Pressure (bar) Constr. rmsd 3.02175e+02 9.41049e+01 1.89228e-04 DD step 15980499 load imb.: force 21.6% Step Time Lambda 15980500 319610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99949e+03 1.21978e+04 3.09010e+01 5.61057e+01 -9.15831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41273e+04 -1.51133e+04 -1.25539e+05 3.11857e+04 -9.43537e+04 Temperature Pressure (bar) Constr. rmsd 2.98307e+02 -1.10009e+01 2.00436e-04 DD step 15980999 load imb.: force 22.4% Step Time Lambda 15981000 319620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09709e+03 1.21213e+04 2.66021e+01 5.91103e+01 -9.09639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49506e+04 -1.50223e+04 -1.25633e+05 3.11637e+04 -9.44689e+04 Temperature Pressure (bar) Constr. rmsd 2.98096e+02 -3.07862e+01 2.02383e-04 DD step 15981499 load imb.: force 18.2% Step Time Lambda 15981500 319630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13521e+03 1.22104e+04 2.54238e+01 5.84594e+01 -9.15134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50232e+04 -1.53397e+04 -1.26447e+05 3.11099e+04 -9.53369e+04 Temperature Pressure (bar) Constr. rmsd 2.97581e+02 -1.64536e+00 2.08951e-04 DD step 15981999 load imb.: force 19.0% Step Time Lambda 15982000 319640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14272e+03 1.23923e+04 2.20657e+01 7.25092e+01 -9.15685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52532e+04 -1.54301e+04 -1.26622e+05 3.18253e+04 -9.47969e+04 Temperature Pressure (bar) Constr. rmsd 3.04425e+02 -3.01748e+01 2.10334e-04 DD step 15982499 load imb.: force 17.2% Step Time Lambda 15982500 319650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20040e+03 1.21974e+04 2.47064e+01 7.95127e+01 -9.15088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49763e+04 -1.53434e+04 -1.26326e+05 3.13958e+04 -9.49306e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 -3.07516e+01 1.92905e-04 DD step 15982999 load imb.: force 18.4% Step Time Lambda 15983000 319660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08936e+03 1.22287e+04 3.58719e+01 7.29722e+01 -9.09525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44825e+04 -1.51732e+04 -1.25181e+05 3.14473e+04 -9.37340e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 -9.01287e+01 1.89461e-04 DD step 15983499 load imb.: force 26.5% Step Time Lambda 15983500 319670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94513e+03 1.20084e+04 3.20053e+01 4.71718e+01 -9.17968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49373e+04 -1.52871e+04 -1.26988e+05 3.16396e+04 -9.53489e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 -5.93588e+01 1.96509e-04 DD step 15983999 load imb.: force 20.8% Step Time Lambda 15984000 319680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19173e+03 1.23271e+04 2.41035e+01 4.34780e+01 -9.11176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45735e+04 -1.52539e+04 -1.25359e+05 3.14754e+04 -9.38832e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 8.04589e+01 1.94170e-04 DD step 15984499 load imb.: force 18.1% Step Time Lambda 15984500 319690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06246e+03 1.23318e+04 2.45355e+01 5.24689e+01 -9.18018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49047e+04 -1.51910e+04 -1.26426e+05 3.11566e+04 -9.52696e+04 Temperature Pressure (bar) Constr. rmsd 2.98028e+02 -1.03417e+02 1.94093e-04 DD step 15984999 load imb.: force 20.2% Step Time Lambda 15985000 319700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10184e+03 1.21977e+04 3.04762e+01 6.50166e+01 -9.14568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45170e+04 -1.53356e+04 -1.25914e+05 3.13716e+04 -9.45428e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 9.88260e+01 1.96755e-04 DD step 15985499 load imb.: force 23.6% Step Time Lambda 15985500 319710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92555e+03 1.22463e+04 3.11047e+01 6.24377e+01 -9.14855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51531e+04 -1.52156e+04 -1.26589e+05 3.14540e+04 -9.51347e+04 Temperature Pressure (bar) Constr. rmsd 3.00873e+02 -1.95992e+01 1.90043e-04 DD step 15985999 load imb.: force 20.9% Step Time Lambda 15986000 319720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93093e+03 1.22800e+04 5.07895e+01 4.74291e+01 -9.10793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48737e+04 -1.53084e+04 -1.25952e+05 3.14815e+04 -9.44707e+04 Temperature Pressure (bar) Constr. rmsd 3.01136e+02 -4.41818e+00 1.93545e-04 DD step 15986499 load imb.: force 20.3% Step Time Lambda 15986500 319730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86195e+03 1.22736e+04 2.33107e+01 6.63622e+01 -9.16783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49920e+04 -1.52512e+04 -1.26696e+05 3.14911e+04 -9.52052e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 8.56880e+00 2.04571e-04 DD step 15986999 load imb.: force 20.3% Step Time Lambda 15987000 319740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14648e+03 1.21033e+04 2.41470e+01 5.81381e+01 -9.12638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46629e+04 -1.51863e+04 -1.25781e+05 3.18772e+04 -9.39037e+04 Temperature Pressure (bar) Constr. rmsd 3.04921e+02 3.35244e+01 2.00531e-04 DD step 15987499 load imb.: force 20.1% Step Time Lambda 15987500 319750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13147e+03 1.23674e+04 2.76499e+01 5.54175e+01 -9.18363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46272e+04 -1.52804e+04 -1.26162e+05 3.12282e+04 -9.49340e+04 Temperature Pressure (bar) Constr. rmsd 2.98713e+02 -6.78972e+01 1.94861e-04 DD step 15987999 load imb.: force 21.7% Step Time Lambda 15988000 319760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11378e+03 1.22061e+04 3.06437e+01 3.25412e+01 -9.12881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51041e+04 -1.53334e+04 -1.26343e+05 3.16224e+04 -9.47201e+04 Temperature Pressure (bar) Constr. rmsd 3.02484e+02 -4.31973e+01 2.01826e-04 DD step 15988499 load imb.: force 19.2% Step Time Lambda 15988500 319770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00559e+03 1.21642e+04 4.50684e+01 5.35936e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49524e+04 -1.52111e+04 -1.26126e+05 3.18173e+04 -9.43083e+04 Temperature Pressure (bar) Constr. rmsd 3.04348e+02 5.75402e+01 1.95673e-04 DD step 15988999 load imb.: force 19.3% Step Time Lambda 15989000 319780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07492e+03 1.20877e+04 4.19097e+01 5.76015e+01 -9.11043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49657e+04 -1.52027e+04 -1.26011e+05 3.15714e+04 -9.44393e+04 Temperature Pressure (bar) Constr. rmsd 3.01996e+02 -1.59243e+01 1.98787e-04 DD step 15989499 load imb.: force 21.7% Step Time Lambda 15989500 319790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98250e+03 1.21703e+04 3.66283e+01 4.90637e+01 -9.06368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50045e+04 -1.51143e+04 -1.25517e+05 3.09391e+04 -9.45781e+04 Temperature Pressure (bar) Constr. rmsd 2.95948e+02 -3.24925e+01 2.00436e-04 DD step 15989999 load imb.: force 20.2% Step Time Lambda 15990000 319800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01516e+03 1.23752e+04 2.53615e+01 4.54091e+01 -9.16174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47852e+04 -1.52267e+04 -1.26168e+05 3.08700e+04 -9.52981e+04 Temperature Pressure (bar) Constr. rmsd 2.95287e+02 -9.82244e+01 1.86665e-04 DD step 15990499 load imb.: force 21.3% Step Time Lambda 15990500 319810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99212e+03 1.24241e+04 1.92737e+01 4.63919e+01 -9.09850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55121e+04 -1.53988e+04 -1.26414e+05 3.16395e+04 -9.47745e+04 Temperature Pressure (bar) Constr. rmsd 3.02647e+02 4.63349e+01 2.13801e-04 DD step 15990999 load imb.: force 19.2% Step Time Lambda 15991000 319820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13992e+03 1.24523e+04 2.74930e+01 6.42266e+01 -9.11721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55609e+04 -1.54291e+04 -1.26478e+05 3.07996e+04 -9.56786e+04 Temperature Pressure (bar) Constr. rmsd 2.94613e+02 -1.31765e+01 2.06793e-04 DD step 15991499 load imb.: force 22.5% Step Time Lambda 15991500 319830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07230e+03 1.21805e+04 3.84909e+01 6.38909e+01 -9.11907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48027e+04 -1.53342e+04 -1.25972e+05 3.16816e+04 -9.42908e+04 Temperature Pressure (bar) Constr. rmsd 3.03050e+02 -6.23234e+01 1.97146e-04 DD step 15991999 load imb.: force 19.8% Step Time Lambda 15992000 319840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89261e+03 1.22095e+04 2.03124e+01 5.94396e+01 -9.15565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41275e+04 -1.51478e+04 -1.25650e+05 3.15712e+04 -9.40788e+04 Temperature Pressure (bar) Constr. rmsd 3.01994e+02 -2.96825e+01 1.80141e-04 DD step 15992499 load imb.: force 18.8% Step Time Lambda 15992500 319850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04547e+03 1.21061e+04 2.75680e+01 6.09361e+01 -9.12359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52659e+04 -1.53503e+04 -1.26612e+05 3.18813e+04 -9.47309e+04 Temperature Pressure (bar) Constr. rmsd 3.04960e+02 6.35621e+01 1.99385e-04 DD step 15992999 load imb.: force 23.6% Step Time Lambda 15993000 319860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15638e+03 1.23360e+04 1.45991e+01 7.40294e+01 -9.14552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50636e+04 -1.52646e+04 -1.26202e+05 3.17955e+04 -9.44068e+04 Temperature Pressure (bar) Constr. rmsd 3.04140e+02 4.72039e+01 2.03352e-04 DD step 15993499 load imb.: force 18.4% Step Time Lambda 15993500 319870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08232e+03 1.20119e+04 2.74994e+01 5.33768e+01 -9.11850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40795e+04 -1.50561e+04 -1.25145e+05 3.14274e+04 -9.37180e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 -1.57816e+01 1.98721e-04 DD step 15993999 load imb.: force 18.5% Step Time Lambda 15994000 319880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05752e+03 1.21986e+04 2.87755e+01 6.52888e+01 -9.14059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49381e+04 -1.52007e+04 -1.26194e+05 3.11102e+04 -9.50843e+04 Temperature Pressure (bar) Constr. rmsd 2.97584e+02 3.47614e+01 1.95826e-04 DD step 15994499 load imb.: force 16.9% Step Time Lambda 15994500 319890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87193e+03 1.21297e+04 2.77344e+01 6.67264e+01 -9.03914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47697e+04 -1.51488e+04 -1.25214e+05 3.11212e+04 -9.40926e+04 Temperature Pressure (bar) Constr. rmsd 2.97690e+02 -9.38815e+00 1.95958e-04 DD step 15994999 load imb.: force 18.1% Step Time Lambda 15995000 319900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95810e+03 1.23222e+04 1.88638e+01 7.77321e+01 -9.12225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52782e+04 -1.52423e+04 -1.26366e+05 3.12522e+04 -9.51140e+04 Temperature Pressure (bar) Constr. rmsd 2.98942e+02 2.03784e+01 2.09054e-04 DD step 15995499 load imb.: force 21.6% Step Time Lambda 15995500 319910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91421e+03 1.20485e+04 3.33157e+01 4.85161e+01 -9.12444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44599e+04 -1.50092e+04 -1.25669e+05 3.17448e+04 -9.39242e+04 Temperature Pressure (bar) Constr. rmsd 3.03654e+02 8.96982e+01 1.97041e-04 DD step 15995999 load imb.: force 19.4% Step Time Lambda 15996000 319920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00674e+03 1.22346e+04 3.39959e+01 7.38975e+01 -9.15183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47882e+04 -1.51449e+04 -1.26102e+05 3.18523e+04 -9.42499e+04 Temperature Pressure (bar) Constr. rmsd 3.04683e+02 2.80244e+00 2.01751e-04 DD step 15996499 load imb.: force 19.4% Step Time Lambda 15996500 319930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16523e+03 1.23344e+04 2.73293e+01 6.53640e+01 -9.14241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57840e+04 -1.54789e+04 -1.27095e+05 3.15133e+04 -9.55814e+04 Temperature Pressure (bar) Constr. rmsd 3.01440e+02 -5.73894e+00 1.98681e-04 DD step 15996999 load imb.: force 18.2% Step Time Lambda 15997000 319940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03667e+03 1.23539e+04 3.36488e+01 3.91930e+01 -9.11821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50447e+04 -1.53684e+04 -1.26132e+05 3.11406e+04 -9.49912e+04 Temperature Pressure (bar) Constr. rmsd 2.97875e+02 -7.20961e+01 1.88431e-04 DD step 15997499 load imb.: force 20.0% Step Time Lambda 15997500 319950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19392e+03 1.23407e+04 5.06563e+01 6.43492e+01 -9.13070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49189e+04 -1.53296e+04 -1.25906e+05 3.12957e+04 -9.46101e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 6.84713e-01 1.83047e-04 DD step 15997999 load imb.: force 21.7% Step Time Lambda 15998000 319960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11005e+03 1.23182e+04 4.77361e+01 5.15149e+01 -9.12754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49768e+04 -1.52307e+04 -1.25955e+05 3.16089e+04 -9.43465e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 3.51080e+01 2.00364e-04 DD step 15998499 load imb.: force 19.9% Step Time Lambda 15998500 319970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07765e+03 1.24295e+04 3.11979e+01 4.98452e+01 -9.07853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53508e+04 -1.53852e+04 -1.25933e+05 3.14579e+04 -9.44752e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 2.45405e+01 1.87694e-04 DD step 15998999 load imb.: force 19.7% Step Time Lambda 15999000 319980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96782e+03 1.23026e+04 3.67174e+01 6.06048e+01 -9.10798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53244e+04 -1.52776e+04 -1.26314e+05 3.08540e+04 -9.54600e+04 Temperature Pressure (bar) Constr. rmsd 2.95134e+02 5.45619e+00 1.84131e-04 DD step 15999499 load imb.: force 19.2% Step Time Lambda 15999500 319990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13896e+03 1.21957e+04 2.82522e+01 6.17917e+01 -9.12760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38674e+04 -1.51859e+04 -1.24905e+05 3.14434e+04 -9.34612e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 6.97397e+00 2.10282e-04 DD step 15999999 load imb.: force 18.6% Step Time Lambda 16000000 320000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81438e+03 1.22488e+04 2.64355e+01 5.24144e+01 -9.08804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48485e+04 -1.51381e+04 -1.25725e+05 3.14989e+04 -9.42262e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 -1.01660e+01 1.94066e-04 DD step 16000499 load imb.: force 20.8% Step Time Lambda 16000500 320010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98588e+03 1.24498e+04 3.26278e+01 6.87251e+01 -9.08745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55193e+04 -1.54024e+04 -1.26259e+05 3.18555e+04 -9.44037e+04 Temperature Pressure (bar) Constr. rmsd 3.04713e+02 7.27656e+01 2.00286e-04 DD step 16000999 load imb.: force 17.0% Step Time Lambda 16001000 320020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25073e+03 1.23630e+04 3.44727e+01 4.23031e+01 -9.16128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50160e+04 -1.53716e+04 -1.26310e+05 3.17686e+04 -9.45412e+04 Temperature Pressure (bar) Constr. rmsd 3.03882e+02 -2.81916e+01 2.01848e-04 DD step 16001499 load imb.: force 17.5% Step Time Lambda 16001500 320030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95044e+03 1.23633e+04 3.65462e+01 4.85871e+01 -9.11400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45232e+04 -1.53383e+04 -1.25603e+05 3.15277e+04 -9.40749e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 -1.32282e+02 1.94913e-04 DD step 16001999 load imb.: force 18.7% Step Time Lambda 16002000 320040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93670e+03 1.22151e+04 4.39808e+01 4.59811e+01 -9.15202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48739e+04 -1.53415e+04 -1.26494e+05 3.13244e+04 -9.51696e+04 Temperature Pressure (bar) Constr. rmsd 2.99633e+02 1.94160e+01 1.88284e-04 DD step 16002499 load imb.: force 18.9% Step Time Lambda 16002500 320050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94701e+03 1.25227e+04 3.84043e+01 7.09532e+01 -9.10845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50651e+04 -1.54244e+04 -1.25995e+05 3.11731e+04 -9.48218e+04 Temperature Pressure (bar) Constr. rmsd 2.98186e+02 9.66217e+01 1.95691e-04 DD step 16002999 load imb.: force 24.1% Step Time Lambda 16003000 320060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06317e+03 1.20875e+04 4.83105e+01 8.75790e+01 -9.11376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44396e+04 -1.51840e+04 -1.25475e+05 3.13811e+04 -9.40935e+04 Temperature Pressure (bar) Constr. rmsd 3.00175e+02 -1.10952e+02 1.92916e-04 DD step 16003499 load imb.: force 24.9% Step Time Lambda 16003500 320070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13420e+03 1.21839e+04 4.16280e+01 5.83266e+01 -9.14380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51385e+04 -1.52134e+04 -1.26372e+05 3.10395e+04 -9.53324e+04 Temperature Pressure (bar) Constr. rmsd 2.96908e+02 8.33550e+00 1.90201e-04 DD step 16003999 load imb.: force 16.5% Step Time Lambda 16004000 320080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13607e+03 1.23669e+04 3.47719e+01 7.42937e+01 -9.10069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47812e+04 -1.52933e+04 -1.25469e+05 3.10409e+04 -9.44284e+04 Temperature Pressure (bar) Constr. rmsd 2.96921e+02 1.79753e+01 1.99815e-04 DD step 16004499 load imb.: force 19.8% Step Time Lambda 16004500 320090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95402e+03 1.23165e+04 3.25883e+01 5.15182e+01 -9.13428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43051e+04 -1.50887e+04 -1.25382e+05 3.14158e+04 -9.39661e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 -5.12908e+01 1.90295e-04 DD step 16004999 load imb.: force 21.2% Step Time Lambda 16005000 320100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19669e+03 1.23644e+04 3.13204e+01 6.59628e+01 -9.10637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50758e+04 -1.52497e+04 -1.25731e+05 3.13210e+04 -9.44099e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 -1.19066e+02 2.00259e-04 DD step 16005499 load imb.: force 16.4% Step Time Lambda 16005500 320110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99919e+03 1.20396e+04 4.07383e+01 6.06522e+01 -9.14313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39935e+04 -1.51429e+04 -1.25428e+05 3.16284e+04 -9.37991e+04 Temperature Pressure (bar) Constr. rmsd 3.02541e+02 -5.59632e+01 2.05797e-04 DD step 16005999 load imb.: force 21.8% Step Time Lambda 16006000 320120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02643e+03 1.22257e+04 3.03500e+01 3.91652e+01 -9.11965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47442e+04 -1.51973e+04 -1.25816e+05 3.08801e+04 -9.49362e+04 Temperature Pressure (bar) Constr. rmsd 2.95384e+02 -4.22584e+00 2.05773e-04 DD step 16006499 load imb.: force 17.2% Step Time Lambda 16006500 320130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14570e+03 1.21407e+04 5.07793e+01 5.66379e+01 -9.13755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45504e+04 -1.50940e+04 -1.25626e+05 3.15831e+04 -9.40430e+04 Temperature Pressure (bar) Constr. rmsd 3.02108e+02 4.71071e+01 1.99159e-04 DD step 16006999 load imb.: force 19.1% Step Time Lambda 16007000 320140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07914e+03 1.23389e+04 4.25972e+01 5.01354e+01 -9.09902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48285e+04 -1.52866e+04 -1.25595e+05 3.10144e+04 -9.45802e+04 Temperature Pressure (bar) Constr. rmsd 2.96668e+02 -5.70905e+01 1.90360e-04 DD step 16007499 load imb.: force 21.6% Step Time Lambda 16007500 320150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90485e+03 1.23716e+04 3.85324e+01 5.59817e+01 -9.06060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53929e+04 -1.53086e+04 -1.25937e+05 3.14708e+04 -9.44658e+04 Temperature Pressure (bar) Constr. rmsd 3.01033e+02 -2.90802e+01 1.88982e-04 DD step 16007999 load imb.: force 19.0% Step Time Lambda 16008000 320160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24242e+03 1.22035e+04 2.58507e+01 3.59115e+01 -9.08664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54638e+04 -1.54135e+04 -1.26236e+05 3.08916e+04 -9.53445e+04 Temperature Pressure (bar) Constr. rmsd 2.95493e+02 5.06636e+01 1.87963e-04 DD step 16008499 load imb.: force 22.5% Step Time Lambda 16008500 320170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88332e+03 1.24129e+04 2.18008e+01 3.69475e+01 -9.14078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50951e+04 -1.52964e+04 -1.26444e+05 3.14711e+04 -9.49732e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 -6.08917e+00 1.99132e-04 DD step 16008999 load imb.: force 19.4% Step Time Lambda 16009000 320180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84189e+03 1.21793e+04 2.87843e+01 5.75287e+01 -9.14041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43204e+04 -1.51382e+04 -1.25755e+05 3.15304e+04 -9.42248e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 6.02064e+01 2.09499e-04 DD step 16009499 load imb.: force 16.0% Step Time Lambda 16009500 320190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06561e+03 1.20863e+04 2.36940e+01 9.24003e+01 -9.15754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46853e+04 -1.51644e+04 -1.26157e+05 3.16901e+04 -9.44670e+04 Temperature Pressure (bar) Constr. rmsd 3.03131e+02 9.20767e+01 2.00922e-04 DD step 16009999 load imb.: force 21.7% Step Time Lambda 16010000 320200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19283e+03 1.22853e+04 3.09443e+01 5.67546e+01 -9.14963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44847e+04 -1.51950e+04 -1.25610e+05 3.09321e+04 -9.46781e+04 Temperature Pressure (bar) Constr. rmsd 2.95880e+02 -1.68068e+01 1.92416e-04 DD step 16010499 load imb.: force 16.7% Step Time Lambda 16010500 320210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12228e+03 1.22564e+04 3.88348e+01 6.19862e+01 -9.12570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54582e+04 -1.52988e+04 -1.26535e+05 3.12998e+04 -9.52347e+04 Temperature Pressure (bar) Constr. rmsd 2.99398e+02 -1.59938e+01 1.95802e-04 DD step 16010999 load imb.: force 19.7% Step Time Lambda 16011000 320220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12874e+03 1.21669e+04 3.83340e+01 5.54791e+01 -9.18698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42924e+04 -1.52094e+04 -1.25982e+05 3.17363e+04 -9.42459e+04 Temperature Pressure (bar) Constr. rmsd 3.03573e+02 2.92013e+01 2.14041e-04 DD step 16011499 load imb.: force 17.2% Step Time Lambda 16011500 320230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07043e+03 1.21907e+04 3.05756e+01 5.60020e+01 -9.04919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47541e+04 -1.52875e+04 -1.25186e+05 3.13677e+04 -9.38181e+04 Temperature Pressure (bar) Constr. rmsd 3.00047e+02 2.38463e+01 1.99374e-04 DD step 16011999 load imb.: force 21.7% Step Time Lambda 16012000 320240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00241e+03 1.23064e+04 4.68938e+01 7.89416e+01 -9.11080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51465e+04 -1.52686e+04 -1.26088e+05 3.11300e+04 -9.49584e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 8.31301e+01 1.80896e-04 DD step 16012499 load imb.: force 16.3% Step Time Lambda 16012500 320250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97703e+03 1.20860e+04 4.23337e+01 9.36992e+01 -9.07646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47627e+04 -1.51537e+04 -1.25482e+05 3.15260e+04 -9.39560e+04 Temperature Pressure (bar) Constr. rmsd 3.01562e+02 2.66371e+01 1.90678e-04 DD step 16012999 load imb.: force 22.3% Step Time Lambda 16013000 320260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01024e+03 1.23073e+04 2.86995e+01 8.69151e+01 -9.10213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53728e+04 -1.52711e+04 -1.26232e+05 3.16836e+04 -9.45484e+04 Temperature Pressure (bar) Constr. rmsd 3.03069e+02 2.70391e+01 2.15089e-04 DD step 16013499 load imb.: force 18.1% Step Time Lambda 16013500 320270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09579e+03 1.21871e+04 3.53246e+01 4.73806e+01 -9.14021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47525e+04 -1.52698e+04 -1.26059e+05 3.15142e+04 -9.45445e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 -3.14484e+01 1.96021e-04 DD step 16013999 load imb.: force 16.3% Step Time Lambda 16014000 320280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17473e+03 1.20944e+04 3.43803e+01 6.86902e+01 -9.10009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45386e+04 -1.51670e+04 -1.25334e+05 3.11336e+04 -9.42006e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 6.80162e+01 1.91418e-04 DD step 16014499 load imb.: force 20.2% Step Time Lambda 16014500 320290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16609e+03 1.23753e+04 3.06321e+01 6.47789e+01 -9.08688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52459e+04 -1.53565e+04 -1.25834e+05 3.07676e+04 -9.50668e+04 Temperature Pressure (bar) Constr. rmsd 2.94307e+02 3.14483e+01 1.97048e-04 DD step 16014999 load imb.: force 15.6% Step Time Lambda 16015000 320300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31032e+03 1.22464e+04 3.87330e+01 3.60740e+01 -9.15006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42062e+04 -1.53181e+04 -1.25393e+05 3.14710e+04 -9.39223e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 -1.08537e+02 2.06029e-04 DD step 16015499 load imb.: force 21.1% Step Time Lambda 16015500 320310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98877e+03 1.22428e+04 3.45171e+01 6.31684e+01 -9.11046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49249e+04 -1.52888e+04 -1.25989e+05 3.16884e+04 -9.43006e+04 Temperature Pressure (bar) Constr. rmsd 3.03115e+02 2.18338e+01 1.91866e-04 DD step 16015999 load imb.: force 20.3% Step Time Lambda 16016000 320320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15292e+03 1.21573e+04 3.26494e+01 4.09948e+01 -9.15357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44498e+04 -1.51532e+04 -1.25755e+05 3.14736e+04 -9.42813e+04 Temperature Pressure (bar) Constr. rmsd 3.01060e+02 3.69739e+01 2.01299e-04 DD step 16016499 load imb.: force 18.4% Step Time Lambda 16016500 320330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00481e+03 1.21404e+04 3.33214e+01 6.99363e+01 -9.08016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56768e+04 -1.52748e+04 -1.26505e+05 3.13897e+04 -9.51150e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 4.22900e+01 1.90684e-04 DD step 16016999 load imb.: force 18.3% Step Time Lambda 16017000 320340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96878e+03 1.23435e+04 3.31726e+01 5.26871e+01 -9.10769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44237e+04 -1.51907e+04 -1.25293e+05 3.09931e+04 -9.43001e+04 Temperature Pressure (bar) Constr. rmsd 2.96464e+02 -5.63848e+01 1.88110e-04 DD step 16017499 load imb.: force 17.0% Step Time Lambda 16017500 320350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21280e+03 1.25161e+04 3.20205e+01 6.78914e+01 -9.10994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53978e+04 -1.54430e+04 -1.26111e+05 3.10349e+04 -9.50765e+04 Temperature Pressure (bar) Constr. rmsd 2.96864e+02 2.69985e+01 2.02072e-04 DD step 16017999 load imb.: force 16.4% Step Time Lambda 16018000 320360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07242e+03 1.23998e+04 3.39135e+01 5.36009e+01 -9.12350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45991e+04 -1.53045e+04 -1.25579e+05 3.13381e+04 -9.42409e+04 Temperature Pressure (bar) Constr. rmsd 2.99764e+02 5.74309e+01 1.92646e-04 DD step 16018499 load imb.: force 19.3% Step Time Lambda 16018500 320370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09854e+03 1.21531e+04 3.03532e+01 8.17433e+01 -9.12881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49192e+04 -1.51979e+04 -1.26041e+05 3.09668e+04 -9.50746e+04 Temperature Pressure (bar) Constr. rmsd 2.96212e+02 -1.45042e+01 1.80075e-04 DD step 16018999 load imb.: force 24.2% Step Time Lambda 16019000 320380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95781e+03 1.23931e+04 3.85708e+01 6.08343e+01 -9.08684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52335e+04 -1.54029e+04 -1.26055e+05 3.10873e+04 -9.49673e+04 Temperature Pressure (bar) Constr. rmsd 2.97366e+02 1.39659e+02 1.98490e-04 DD step 16019499 load imb.: force 19.7% Step Time Lambda 16019500 320390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94076e+03 1.21593e+04 4.68391e+01 6.24229e+01 -9.13926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44561e+04 -1.51725e+04 -1.25812e+05 3.16516e+04 -9.41603e+04 Temperature Pressure (bar) Constr. rmsd 3.02763e+02 -3.53755e+01 1.90166e-04 DD step 16019999 load imb.: force 18.9% Step Time Lambda 16020000 320400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02336e+03 1.22212e+04 4.41068e+01 5.67918e+01 -9.11291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44873e+04 -1.52279e+04 -1.25499e+05 3.16729e+04 -9.38261e+04 Temperature Pressure (bar) Constr. rmsd 3.02967e+02 -1.50313e+02 2.00208e-04 DD step 16020499 load imb.: force 22.9% Step Time Lambda 16020500 320410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11117e+03 1.23963e+04 3.36363e+01 5.36437e+01 -9.17183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45811e+04 -1.53208e+04 -1.26025e+05 3.14583e+04 -9.45671e+04 Temperature Pressure (bar) Constr. rmsd 3.00914e+02 4.32308e+01 2.01712e-04 DD step 16020999 load imb.: force 17.8% Step Time Lambda 16021000 320420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28920e+03 1.20162e+04 3.54891e+01 6.80205e+01 -9.14505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36965e+04 -1.49940e+04 -1.24732e+05 3.11987e+04 -9.35334e+04 Temperature Pressure (bar) Constr. rmsd 2.98430e+02 7.33151e+01 2.02965e-04 DD step 16021499 load imb.: force 20.8% Step Time Lambda 16021500 320430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07155e+03 1.23545e+04 2.12696e+01 9.20877e+01 -9.15390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45055e+04 -1.52731e+04 -1.25778e+05 3.16293e+04 -9.41490e+04 Temperature Pressure (bar) Constr. rmsd 3.02550e+02 -3.14174e+01 1.94803e-04 DD step 16021999 load imb.: force 20.5% Step Time Lambda 16022000 320440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87945e+03 1.21465e+04 3.00422e+01 5.95465e+01 -9.14111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47630e+04 -1.52424e+04 -1.26301e+05 3.14763e+04 -9.48247e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 4.54802e+01 1.83898e-04 DD step 16022499 load imb.: force 20.9% Step Time Lambda 16022500 320450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31138e+03 1.22616e+04 2.99114e+01 4.86396e+01 -9.14856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50751e+04 -1.54227e+04 -1.26332e+05 3.09494e+04 -9.53826e+04 Temperature Pressure (bar) Constr. rmsd 2.96046e+02 1.00129e+01 1.80940e-04 DD step 16022999 load imb.: force 20.6% Step Time Lambda 16023000 320460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09616e+03 1.24769e+04 4.46740e+01 5.20890e+01 -9.10858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52830e+04 -1.54128e+04 -1.26112e+05 3.17935e+04 -9.43184e+04 Temperature Pressure (bar) Constr. rmsd 3.04120e+02 3.20581e+01 1.95344e-04 DD step 16023499 load imb.: force 17.8% Step Time Lambda 16023500 320470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07542e+03 1.21611e+04 2.53294e+01 6.16471e+01 -9.10693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41241e+04 -1.51853e+04 -1.25055e+05 3.15859e+04 -9.34693e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 -1.24711e+01 1.92066e-04 DD step 16023999 load imb.: force 17.5% Step Time Lambda 16024000 320480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15448e+03 1.24879e+04 2.92237e+01 4.96722e+01 -9.09035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54249e+04 -1.54955e+04 -1.26103e+05 3.14194e+04 -9.46833e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 -5.53161e+01 1.93182e-04 DD step 16024499 load imb.: force 19.5% Step Time Lambda 16024500 320490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18726e+03 1.22766e+04 3.39151e+01 6.00182e+01 -9.16529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45727e+04 -1.53647e+04 -1.26033e+05 3.18770e+04 -9.41555e+04 Temperature Pressure (bar) Constr. rmsd 3.04919e+02 4.24489e+00 1.97969e-04 DD step 16024999 load imb.: force 18.0% Step Time Lambda 16025000 320500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96680e+03 1.21332e+04 2.37729e+01 6.03309e+01 -9.08177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50509e+04 -1.52368e+04 -1.25921e+05 3.12179e+04 -9.47033e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 -2.21162e+00 1.87476e-04 DD step 16025499 load imb.: force 20.2% Step Time Lambda 16025500 320510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20973e+03 1.23042e+04 4.01954e+01 6.03983e+01 -9.18892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49300e+04 -1.51663e+04 -1.26371e+05 3.08977e+04 -9.54733e+04 Temperature Pressure (bar) Constr. rmsd 2.95551e+02 -9.27496e-02 1.92662e-04 DD step 16025999 load imb.: force 19.0% Step Time Lambda 16026000 320520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21160e+03 1.22267e+04 2.79027e+01 5.31424e+01 -9.10658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50100e+04 -1.53046e+04 -1.25861e+05 3.16275e+04 -9.42336e+04 Temperature Pressure (bar) Constr. rmsd 3.02532e+02 -8.08033e+01 1.98447e-04 DD step 16026499 load imb.: force 24.8% Step Time Lambda 16026500 320530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06848e+03 1.20822e+04 4.61273e+01 6.01418e+01 -9.13020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47982e+04 -1.52509e+04 -1.26094e+05 3.16645e+04 -9.44297e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 1.36952e+02 1.90908e-04 DD step 16026999 load imb.: force 20.0% Step Time Lambda 16027000 320540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99406e+03 1.23547e+04 3.63930e+01 6.31566e+01 -9.16134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46284e+04 -1.53548e+04 -1.26148e+05 3.14118e+04 -9.47365e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 -4.00026e+01 2.06099e-04 DD step 16027499 load imb.: force 19.4% Step Time Lambda 16027500 320550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05307e+03 1.23972e+04 3.34099e+01 5.04271e+01 -9.10760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51802e+04 -1.55185e+04 -1.26241e+05 3.11061e+04 -9.51344e+04 Temperature Pressure (bar) Constr. rmsd 2.97545e+02 4.14231e+01 1.85975e-04 DD step 16027999 load imb.: force 20.7% Step Time Lambda 16028000 320560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95830e+03 1.22244e+04 3.76206e+01 6.89300e+01 -9.12932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46401e+04 -1.51057e+04 -1.25750e+05 3.17157e+04 -9.40340e+04 Temperature Pressure (bar) Constr. rmsd 3.03376e+02 -1.07085e+02 2.04593e-04 DD step 16028499 load imb.: force 17.9% Step Time Lambda 16028500 320570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16724e+03 1.22431e+04 3.30142e+01 6.17572e+01 -9.13388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47978e+04 -1.53945e+04 -1.26026e+05 3.11304e+04 -9.48956e+04 Temperature Pressure (bar) Constr. rmsd 2.97777e+02 4.79359e+00 1.97417e-04 DD step 16028999 load imb.: force 18.8% Step Time Lambda 16029000 320580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98134e+03 1.22186e+04 2.84476e+01 5.75854e+01 -9.10302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48352e+04 -1.52076e+04 -1.25787e+05 3.08993e+04 -9.48877e+04 Temperature Pressure (bar) Constr. rmsd 2.95567e+02 -4.97319e+01 2.03520e-04 DD step 16029499 load imb.: force 17.6% Step Time Lambda 16029500 320590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01124e+03 1.20659e+04 1.82345e+01 5.25507e+01 -9.11532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48895e+04 -1.53341e+04 -1.26229e+05 3.11252e+04 -9.51038e+04 Temperature Pressure (bar) Constr. rmsd 2.97728e+02 -1.20022e+02 1.90344e-04 DD step 16029999 load imb.: force 22.1% Step Time Lambda 16030000 320600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00256e+03 1.22411e+04 2.61439e+01 7.16996e+01 -9.16814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48224e+04 -1.52629e+04 -1.26425e+05 3.11630e+04 -9.52622e+04 Temperature Pressure (bar) Constr. rmsd 2.98089e+02 4.56334e+00 2.06216e-04 DD step 16030499 load imb.: force 16.8% Step Time Lambda 16030500 320610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08064e+03 1.22484e+04 2.90253e+01 5.42812e+01 -9.13738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51955e+04 -1.53747e+04 -1.26532e+05 3.08755e+04 -9.56562e+04 Temperature Pressure (bar) Constr. rmsd 2.95340e+02 2.20604e+01 2.04201e-04 DD step 16030999 load imb.: force 20.5% Step Time Lambda 16031000 320620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18014e+03 1.18299e+04 2.87202e+01 5.60924e+01 -9.13424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43102e+04 -1.51759e+04 -1.25734e+05 3.11705e+04 -9.45632e+04 Temperature Pressure (bar) Constr. rmsd 2.98161e+02 1.70748e+01 1.98382e-04 DD step 16031499 load imb.: force 18.5% Step Time Lambda 16031500 320630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33513e+03 1.22286e+04 2.74330e+01 5.82762e+01 -9.16067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52124e+04 -1.53476e+04 -1.26517e+05 3.12318e+04 -9.52854e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 -5.29408e+00 1.94787e-04 DD step 16031999 load imb.: force 22.1% Step Time Lambda 16032000 320640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13805e+03 1.23358e+04 2.54754e+01 3.82617e+01 -9.13090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43242e+04 -1.53250e+04 -1.25421e+05 3.14948e+04 -9.39258e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 -9.48420e+01 1.91450e-04 DD step 16032499 load imb.: force 20.3% Step Time Lambda 16032500 320650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23138e+03 1.23174e+04 2.41582e+01 4.76435e+01 -9.13497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47954e+04 -1.52492e+04 -1.25774e+05 3.08538e+04 -9.49199e+04 Temperature Pressure (bar) Constr. rmsd 2.95132e+02 1.00905e+02 1.93346e-04 DD step 16032999 load imb.: force 18.8% Step Time Lambda 16033000 320660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02187e+03 1.23836e+04 2.66621e+01 5.17776e+01 -9.09646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46728e+04 -1.53125e+04 -1.25466e+05 3.17523e+04 -9.37137e+04 Temperature Pressure (bar) Constr. rmsd 3.03726e+02 6.37087e+01 2.09056e-04 DD step 16033499 load imb.: force 18.6% Step Time Lambda 16033500 320670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22853e+03 1.24794e+04 2.27374e+01 4.75073e+01 -9.12486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52169e+04 -1.54924e+04 -1.26180e+05 3.16417e+04 -9.45380e+04 Temperature Pressure (bar) Constr. rmsd 3.02669e+02 -4.65444e+01 1.94929e-04 DD step 16033999 load imb.: force 20.7% Step Time Lambda 16034000 320680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10434e+03 1.23023e+04 3.21843e+01 7.53772e+01 -9.11596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48496e+04 -1.51511e+04 -1.25646e+05 3.10831e+04 -9.45630e+04 Temperature Pressure (bar) Constr. rmsd 2.97325e+02 3.56352e+01 1.90836e-04 DD step 16034499 load imb.: force 17.9% Step Time Lambda 16034500 320690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21475e+03 1.22047e+04 2.88372e+01 6.42995e+01 -9.15946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49148e+04 -1.53806e+04 -1.26378e+05 3.09303e+04 -9.54472e+04 Temperature Pressure (bar) Constr. rmsd 2.95863e+02 1.63228e+01 1.85890e-04 DD step 16034999 load imb.: force 19.0% Step Time Lambda 16035000 320700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18876e+03 1.21810e+04 1.84089e+01 3.72875e+01 -9.12417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44283e+04 -1.52764e+04 -1.25521e+05 3.20010e+04 -9.35201e+04 Temperature Pressure (bar) Constr. rmsd 3.06105e+02 7.95666e+01 1.92755e-04 DD step 16035499 load imb.: force 19.3% Step Time Lambda 16035500 320710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04693e+03 1.20959e+04 2.93815e+01 7.48530e+01 -9.09717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48115e+04 -1.53471e+04 -1.25883e+05 3.10864e+04 -9.47969e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 4.97470e+01 2.04769e-04 DD step 16035999 load imb.: force 17.7% Step Time Lambda 16036000 320720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94438e+03 1.23512e+04 2.02159e+01 4.92665e+01 -9.13534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49976e+04 -1.52035e+04 -1.26190e+05 3.09569e+04 -9.52326e+04 Temperature Pressure (bar) Constr. rmsd 2.96118e+02 1.60446e+01 1.95195e-04 DD step 16036499 load imb.: force 18.1% Step Time Lambda 16036500 320730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07234e+03 1.23372e+04 4.43186e+01 4.94298e+01 -9.10931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52905e+04 -1.52859e+04 -1.26166e+05 3.16016e+04 -9.45647e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 -5.13633e+01 1.96099e-04 DD step 16036999 load imb.: force 20.0% Step Time Lambda 16037000 320740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13676e+03 1.23127e+04 3.37268e+01 3.60616e+01 -9.10936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47648e+04 -1.52244e+04 -1.25563e+05 3.10010e+04 -9.45625e+04 Temperature Pressure (bar) Constr. rmsd 2.96540e+02 9.71722e+01 1.96778e-04 DD step 16037499 load imb.: force 18.2% Step Time Lambda 16037500 320750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98792e+03 1.25065e+04 3.45134e+01 4.63066e+01 -9.10332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60406e+04 -1.54393e+04 -1.26938e+05 3.12473e+04 -9.56905e+04 Temperature Pressure (bar) Constr. rmsd 2.98895e+02 1.01154e+02 2.03881e-04 DD step 16037999 load imb.: force 19.0% Step Time Lambda 16038000 320760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10703e+03 1.23041e+04 1.61220e+01 1.03887e+02 -9.08945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52659e+04 -1.53780e+04 -1.26007e+05 3.14416e+04 -9.45656e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 2.48146e+01 1.95532e-04 DD step 16038499 load imb.: force 18.4% Step Time Lambda 16038500 320770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18490e+03 1.23244e+04 3.86958e+01 9.02625e+01 -9.12786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49848e+04 -1.54212e+04 -1.26046e+05 3.09223e+04 -9.51239e+04 Temperature Pressure (bar) Constr. rmsd 2.95787e+02 -3.63700e+01 1.98973e-04 DD step 16038999 load imb.: force 17.9% Step Time Lambda 16039000 320780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19946e+03 1.20979e+04 3.10948e+01 7.90457e+01 -9.11696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47885e+04 -1.51873e+04 -1.25738e+05 3.15238e+04 -9.42140e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 -1.02298e+01 1.96567e-04 DD step 16039499 load imb.: force 18.1% Step Time Lambda 16039500 320790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24383e+03 1.22707e+04 3.34559e+01 6.98008e+01 -9.11383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42917e+04 -1.52356e+04 -1.25048e+05 3.08978e+04 -9.41500e+04 Temperature Pressure (bar) Constr. rmsd 2.95553e+02 -4.89257e+01 1.83927e-04 DD step 16039999 load imb.: force 19.7% Step Time Lambda 16040000 320800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04569e+03 1.22797e+04 1.35615e+01 6.21500e+01 -9.11475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51485e+04 -1.53133e+04 -1.26208e+05 3.07514e+04 -9.54567e+04 Temperature Pressure (bar) Constr. rmsd 2.94152e+02 -8.48310e+01 1.88334e-04 DD step 16040499 load imb.: force 21.2% Step Time Lambda 16040500 320810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24525e+03 1.21261e+04 3.52729e+01 6.47296e+01 -9.10130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43710e+04 -1.52917e+04 -1.25204e+05 3.14868e+04 -9.37174e+04 Temperature Pressure (bar) Constr. rmsd 3.01187e+02 5.43701e+01 2.06538e-04 DD step 16040999 load imb.: force 17.3% Step Time Lambda 16041000 320820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06566e+03 1.21105e+04 3.54341e+01 5.78877e+01 -9.12270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45778e+04 -1.51824e+04 -1.25718e+05 3.13865e+04 -9.43312e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 9.82848e+01 2.01502e-04 DD step 16041499 load imb.: force 18.9% Step Time Lambda 16041500 320830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29419e+03 1.23909e+04 3.69277e+01 6.62929e+01 -9.17055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44624e+04 -1.55387e+04 -1.25918e+05 3.11419e+04 -9.47765e+04 Temperature Pressure (bar) Constr. rmsd 2.97887e+02 1.37968e+01 2.04892e-04 DD step 16041999 load imb.: force 17.5% Step Time Lambda 16042000 320840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26946e+03 1.23001e+04 3.13977e+01 5.96627e+01 -9.13633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54085e+04 -1.53750e+04 -1.26486e+05 3.14447e+04 -9.50415e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 3.12381e+01 2.00545e-04 DD step 16042499 load imb.: force 22.8% Step Time Lambda 16042500 320850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20460e+03 1.24038e+04 2.53692e+01 5.78377e+01 -9.12521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50782e+04 -1.53631e+04 -1.26002e+05 3.15624e+04 -9.44395e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 1.70210e+01 2.00957e-04 DD step 16042999 load imb.: force 20.6% Step Time Lambda 16043000 320860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04400e+03 1.22290e+04 2.58291e+01 6.81847e+01 -9.12327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49990e+04 -1.51517e+04 -1.26016e+05 3.15982e+04 -9.44182e+04 Temperature Pressure (bar) Constr. rmsd 3.02253e+02 4.04125e+01 1.92534e-04 DD step 16043499 load imb.: force 18.6% Step Time Lambda 16043500 320870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09123e+03 1.21537e+04 1.77938e+01 5.32701e+01 -9.13627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44202e+04 -1.51513e+04 -1.25618e+05 3.12245e+04 -9.43937e+04 Temperature Pressure (bar) Constr. rmsd 2.98677e+02 6.10483e+01 1.90139e-04 DD step 16043999 load imb.: force 18.7% Step Time Lambda 16044000 320880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04153e+03 1.20537e+04 1.94650e+01 6.07729e+01 -9.12370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42556e+04 -1.51383e+04 -1.25455e+05 3.09426e+04 -9.45129e+04 Temperature Pressure (bar) Constr. rmsd 2.95981e+02 1.89524e+01 1.96966e-04 DD step 16044499 load imb.: force 19.4% Step Time Lambda 16044500 320890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04555e+03 1.24287e+04 3.47252e+01 7.76544e+01 -9.13990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49446e+04 -1.54142e+04 -1.26171e+05 3.16246e+04 -9.45466e+04 Temperature Pressure (bar) Constr. rmsd 3.02505e+02 -5.36641e+01 2.09066e-04 DD step 16044999 load imb.: force 17.5% Step Time Lambda 16045000 320900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19118e+03 1.23483e+04 4.16622e+01 6.22900e+01 -9.17547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48693e+04 -1.53023e+04 -1.26283e+05 3.13307e+04 -9.49523e+04 Temperature Pressure (bar) Constr. rmsd 2.99693e+02 -4.06079e+01 1.83516e-04 DD step 16045499 load imb.: force 20.1% Step Time Lambda 16045500 320910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15042e+03 1.22723e+04 3.86926e+01 7.79286e+01 -9.13082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48040e+04 -1.51660e+04 -1.25739e+05 3.09158e+04 -9.48231e+04 Temperature Pressure (bar) Constr. rmsd 2.95724e+02 1.26546e+01 1.96853e-04 DD step 16045999 load imb.: force 19.7% Step Time Lambda 16046000 320920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23712e+03 1.22995e+04 3.06419e+01 6.23672e+01 -9.07844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53602e+04 -1.54351e+04 -1.25950e+05 3.15746e+04 -9.43755e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 -8.18775e+00 2.04940e-04 DD step 16046499 load imb.: force 18.4% Step Time Lambda 16046500 320930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21336e+03 1.23272e+04 2.05095e+01 7.84404e+01 -9.16897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47853e+04 -1.53734e+04 -1.26209e+05 3.16759e+04 -9.45329e+04 Temperature Pressure (bar) Constr. rmsd 3.02996e+02 5.39016e+01 2.01507e-04 DD step 16046999 load imb.: force 17.8% Step Time Lambda 16047000 320940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98114e+03 1.22768e+04 3.92996e+01 4.57035e+01 -9.14829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50244e+04 -1.52433e+04 -1.26408e+05 3.09653e+04 -9.54424e+04 Temperature Pressure (bar) Constr. rmsd 2.96198e+02 8.22567e+01 2.01752e-04 DD step 16047499 load imb.: force 20.7% Step Time Lambda 16047500 320950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12750e+03 1.19900e+04 4.07756e+01 7.77372e+01 -9.08576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48763e+04 -1.51776e+04 -1.25676e+05 3.12131e+04 -9.44624e+04 Temperature Pressure (bar) Constr. rmsd 2.98569e+02 1.18281e+02 1.95257e-04 DD step 16047999 load imb.: force 19.2% Step Time Lambda 16048000 320960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97725e+03 1.21309e+04 3.85720e+01 6.63706e+01 -9.11780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48948e+04 -1.51715e+04 -1.26031e+05 3.16656e+04 -9.43656e+04 Temperature Pressure (bar) Constr. rmsd 3.02897e+02 1.63322e+01 1.87617e-04 DD step 16048499 load imb.: force 19.1% Step Time Lambda 16048500 320970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24523e+03 1.23876e+04 2.97046e+01 6.47143e+01 -9.09795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48787e+04 -1.53687e+04 -1.25500e+05 3.12663e+04 -9.42334e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 -1.06761e+02 1.88063e-04 DD step 16048999 load imb.: force 17.7% Step Time Lambda 16049000 320980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15103e+03 1.24404e+04 2.64351e+01 6.53230e+01 -9.06168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53240e+04 -1.53621e+04 -1.25620e+05 3.12253e+04 -9.43945e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 -3.22862e+01 2.01733e-04 DD step 16049499 load imb.: force 19.7% Step Time Lambda 16049500 320990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18095e+03 1.23607e+04 4.08239e+01 7.92663e+01 -9.13494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54621e+04 -1.53613e+04 -1.26511e+05 3.12741e+04 -9.52369e+04 Temperature Pressure (bar) Constr. rmsd 2.99152e+02 4.85914e+01 1.96653e-04 DD step 16049999 load imb.: force 17.1% Step Time Lambda 16050000 321000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12478e+03 1.22133e+04 3.79821e+01 6.42413e+01 -9.08558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49130e+04 -1.52222e+04 -1.25551e+05 3.14482e+04 -9.41025e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 -8.03823e+01 1.88701e-04 DD step 16050499 load imb.: force 18.2% Step Time Lambda 16050500 321010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97733e+03 1.24129e+04 3.81145e+01 6.35770e+01 -9.10687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48388e+04 -1.53214e+04 -1.25737e+05 3.11963e+04 -9.45406e+04 Temperature Pressure (bar) Constr. rmsd 2.98408e+02 -3.50619e+00 1.96799e-04 DD step 16050999 load imb.: force 16.8% Step Time Lambda 16051000 321020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06274e+03 1.22771e+04 3.22558e+01 7.75540e+01 -9.15443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43902e+04 -1.51777e+04 -1.25663e+05 3.13339e+04 -9.43288e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 6.21745e+01 2.01084e-04 DD step 16051499 load imb.: force 17.6% Step Time Lambda 16051500 321030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90583e+03 1.21130e+04 3.37038e+01 6.77213e+01 -9.10386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46706e+04 -1.51584e+04 -1.25747e+05 3.12946e+04 -9.44528e+04 Temperature Pressure (bar) Constr. rmsd 2.99348e+02 -3.12545e+01 2.01574e-04 DD step 16051999 load imb.: force 18.3% Step Time Lambda 16052000 321040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08623e+03 1.22842e+04 4.26462e+01 6.08232e+01 -9.13963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48402e+04 -1.52549e+04 -1.26018e+05 3.11051e+04 -9.49125e+04 Temperature Pressure (bar) Constr. rmsd 2.97535e+02 -4.19829e+01 1.90816e-04 DD step 16052499 load imb.: force 17.0% Step Time Lambda 16052500 321050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14789e+03 1.21646e+04 2.98578e+01 5.22166e+01 -9.14350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48664e+04 -1.53308e+04 -1.26238e+05 3.10007e+04 -9.52369e+04 Temperature Pressure (bar) Constr. rmsd 2.96537e+02 1.56393e+02 1.91795e-04 DD step 16052999 load imb.: force 18.4% Step Time Lambda 16053000 321060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01317e+03 1.21446e+04 3.89455e+01 6.84128e+01 -9.10073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44401e+04 -1.52291e+04 -1.25411e+05 3.15808e+04 -9.38306e+04 Temperature Pressure (bar) Constr. rmsd 3.02086e+02 -2.88706e+01 1.99930e-04 DD step 16053499 load imb.: force 18.0% Step Time Lambda 16053500 321070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06147e+03 1.22809e+04 3.64533e+01 8.13745e+01 -9.10807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48564e+04 -1.52710e+04 -1.25748e+05 3.11857e+04 -9.45621e+04 Temperature Pressure (bar) Constr. rmsd 2.98307e+02 -2.32962e+00 1.91395e-04 DD step 16053999 load imb.: force 17.8% Step Time Lambda 16054000 321080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96035e+03 1.21268e+04 3.60633e+01 8.59298e+01 -9.13429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49215e+04 -1.51740e+04 -1.26229e+05 3.11844e+04 -9.50448e+04 Temperature Pressure (bar) Constr. rmsd 2.98294e+02 -3.93712e+00 1.99380e-04 DD step 16054499 load imb.: force 20.4% Step Time Lambda 16054500 321090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87684e+03 1.21279e+04 2.34222e+01 5.06982e+01 -9.09371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48328e+04 -1.51607e+04 -1.25852e+05 3.11856e+04 -9.46661e+04 Temperature Pressure (bar) Constr. rmsd 2.98306e+02 5.14618e+01 1.97980e-04 DD step 16054999 load imb.: force 18.9% Step Time Lambda 16055000 321100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08627e+03 1.21825e+04 1.91938e+01 5.65134e+01 -9.10858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53518e+04 -1.54727e+04 -1.26566e+05 3.15672e+04 -9.49986e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 -2.42041e+01 1.97931e-04 DD step 16055499 load imb.: force 18.4% Step Time Lambda 16055500 321110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10920e+03 1.23869e+04 2.26265e+01 6.78407e+01 -9.15096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54019e+04 -1.53087e+04 -1.26634e+05 3.14052e+04 -9.52285e+04 Temperature Pressure (bar) Constr. rmsd 3.00407e+02 6.08884e+01 1.95414e-04 DD step 16055999 load imb.: force 17.8% Step Time Lambda 16056000 321120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09851e+03 1.22092e+04 2.06536e+01 6.31109e+01 -9.06532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49652e+04 -1.52607e+04 -1.25488e+05 3.09610e+04 -9.45266e+04 Temperature Pressure (bar) Constr. rmsd 2.96157e+02 6.03297e+01 1.92254e-04 DD step 16056499 load imb.: force 22.2% Step Time Lambda 16056500 321130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98374e+03 1.21698e+04 2.94073e+01 5.21812e+01 -9.15252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42361e+04 -1.52190e+04 -1.25745e+05 3.11603e+04 -9.45849e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 -3.24487e+01 1.90769e-04 DD step 16056999 load imb.: force 17.4% Step Time Lambda 16057000 321140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87600e+03 1.21428e+04 2.60963e+01 6.53306e+01 -9.12694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53217e+04 -1.52064e+04 -1.26687e+05 3.17955e+04 -9.48916e+04 Temperature Pressure (bar) Constr. rmsd 3.04140e+02 5.64587e+01 2.02715e-04 DD step 16057499 load imb.: force 18.1% Step Time Lambda 16057500 321150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12770e+03 1.21270e+04 4.04741e+01 4.70559e+01 -9.11190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40355e+04 -1.50663e+04 -1.24879e+05 3.13686e+04 -9.35100e+04 Temperature Pressure (bar) Constr. rmsd 3.00056e+02 2.84308e+01 1.92770e-04 DD step 16057999 load imb.: force 20.4% Step Time Lambda 16058000 321160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17594e+03 1.25153e+04 3.18110e+01 6.04550e+01 -9.09163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52172e+04 -1.53605e+04 -1.25711e+05 3.14500e+04 -9.42605e+04 Temperature Pressure (bar) Constr. rmsd 3.00834e+02 1.23239e+02 1.93892e-04 DD step 16058499 load imb.: force 16.1% Step Time Lambda 16058500 321170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15805e+03 1.24671e+04 1.71458e+01 7.43452e+01 -9.14723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50988e+04 -1.53838e+04 -1.26238e+05 3.11366e+04 -9.51017e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 -4.57748e+01 1.93592e-04 DD step 16058999 load imb.: force 20.3% Step Time Lambda 16059000 321180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92844e+03 1.21491e+04 3.14427e+01 5.28254e+01 -9.11566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45219e+04 -1.52408e+04 -1.25758e+05 3.13817e+04 -9.43758e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 -7.11130e+01 1.91376e-04 DD step 16059499 load imb.: force 19.1% Step Time Lambda 16059500 321190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97102e+03 1.21647e+04 3.77047e+01 7.03299e+01 -9.17527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47169e+04 -1.51308e+04 -1.26357e+05 3.17154e+04 -9.46412e+04 Temperature Pressure (bar) Constr. rmsd 3.03374e+02 6.41776e+01 2.00500e-04 DD step 16059999 load imb.: force 21.2% Step Time Lambda 16060000 321200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14219e+03 1.21789e+04 2.58342e+01 5.35841e+01 -9.19302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45769e+04 -1.53023e+04 -1.26409e+05 3.11717e+04 -9.52371e+04 Temperature Pressure (bar) Constr. rmsd 2.98172e+02 2.44210e+01 2.04435e-04 DD step 16060499 load imb.: force 18.3% Step Time Lambda 16060500 321210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06176e+03 1.21781e+04 2.61388e+01 5.48814e+01 -9.09482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50131e+04 -1.53414e+04 -1.25982e+05 3.17062e+04 -9.42756e+04 Temperature Pressure (bar) Constr. rmsd 3.03285e+02 -2.25424e+00 2.02072e-04 DD step 16060999 load imb.: force 20.4% Step Time Lambda 16061000 321220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98524e+03 1.22106e+04 3.34454e+01 6.97411e+01 -9.17293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50958e+04 -1.52978e+04 -1.26824e+05 3.09091e+04 -9.59148e+04 Temperature Pressure (bar) Constr. rmsd 2.95660e+02 -6.36109e+01 1.98370e-04 DD step 16061499 load imb.: force 16.5% Step Time Lambda 16061500 321230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13956e+03 1.21447e+04 2.94998e+01 6.56365e+01 -9.14609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58505e+04 -1.53711e+04 -1.27303e+05 3.12122e+04 -9.60908e+04 Temperature Pressure (bar) Constr. rmsd 2.98560e+02 3.17364e+01 1.89790e-04 DD step 16061999 load imb.: force 20.6% Step Time Lambda 16062000 321240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30204e+03 1.21594e+04 3.43096e+01 5.62561e+01 -9.16290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44972e+04 -1.53113e+04 -1.25886e+05 3.12126e+04 -9.46730e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 -5.85155e+01 1.91877e-04 DD step 16062499 load imb.: force 17.3% Step Time Lambda 16062500 321250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24049e+03 1.22499e+04 3.97563e+01 5.30076e+01 -9.14625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46584e+04 -1.52980e+04 -1.25836e+05 3.15946e+04 -9.42411e+04 Temperature Pressure (bar) Constr. rmsd 3.02218e+02 -3.41650e+01 1.96347e-04 DD step 16062999 load imb.: force 19.0% Step Time Lambda 16063000 321260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03371e+03 1.22624e+04 3.25496e+01 6.20261e+01 -9.11340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45248e+04 -1.53031e+04 -1.25571e+05 3.12469e+04 -9.43242e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 -3.26526e+01 2.00787e-04 DD step 16063499 load imb.: force 18.1% Step Time Lambda 16063500 321270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10694e+03 1.22991e+04 2.78441e+01 5.95613e+01 -9.16305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51288e+04 -1.53835e+04 -1.26649e+05 3.12431e+04 -9.54063e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 5.96236e+01 2.00427e-04 DD step 16063999 load imb.: force 21.4% Step Time Lambda 16064000 321280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01527e+03 1.21847e+04 4.03199e+01 4.57026e+01 -9.15745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51089e+04 -1.52360e+04 -1.26633e+05 3.14521e+04 -9.51813e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 1.17952e+02 2.00193e-04 DD step 16064499 load imb.: force 21.3% Step Time Lambda 16064500 321290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00074e+03 1.24749e+04 2.57387e+01 6.01748e+01 -9.10703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53228e+04 -1.54068e+04 -1.26238e+05 3.11525e+04 -9.50858e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 -2.18484e+01 2.00520e-04 DD step 16064999 load imb.: force 18.2% Step Time Lambda 16065000 321300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16883e+03 1.23888e+04 2.98268e+01 5.08203e+01 -9.17013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47064e+04 -1.53969e+04 -1.26166e+05 3.16054e+04 -9.45609e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 1.39088e+01 1.94941e-04 DD step 16065499 load imb.: force 18.3% Step Time Lambda 16065500 321310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25336e+03 1.20516e+04 3.41366e+01 4.88480e+01 -9.19380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47060e+04 -1.53909e+04 -1.26647e+05 3.05966e+04 -9.60504e+04 Temperature Pressure (bar) Constr. rmsd 2.92672e+02 -2.55563e+01 1.83091e-04 DD step 16065999 load imb.: force 20.7% Step Time Lambda 16066000 321320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08883e+03 1.21840e+04 4.01619e+01 5.43602e+01 -9.12833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49069e+04 -1.53013e+04 -1.26124e+05 3.11187e+04 -9.50055e+04 Temperature Pressure (bar) Constr. rmsd 2.97665e+02 -1.94144e+00 1.94445e-04 DD step 16066499 load imb.: force 18.7% Step Time Lambda 16066500 321330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13196e+03 1.23547e+04 2.62878e+01 7.13522e+01 -9.13094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49838e+04 -1.52449e+04 -1.25954e+05 3.13231e+04 -9.46307e+04 Temperature Pressure (bar) Constr. rmsd 2.99621e+02 1.49010e+01 1.89528e-04 DD step 16066999 load imb.: force 17.9% Step Time Lambda 16067000 321340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96553e+03 1.21748e+04 3.13484e+01 4.72279e+01 -9.14054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43192e+04 -1.51599e+04 -1.25666e+05 3.14379e+04 -9.42276e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 -1.35123e+02 2.01981e-04 DD step 16067499 load imb.: force 18.6% Step Time Lambda 16067500 321350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24154e+03 1.22516e+04 3.83662e+01 6.06603e+01 -9.14487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50991e+04 -1.54395e+04 -1.26395e+05 3.11118e+04 -9.52833e+04 Temperature Pressure (bar) Constr. rmsd 2.97600e+02 3.86729e+01 1.98770e-04 DD step 16067999 load imb.: force 19.7% Step Time Lambda 16068000 321360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11265e+03 1.20936e+04 3.15228e+01 7.25886e+01 -9.13992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51222e+04 -1.51627e+04 -1.26374e+05 3.12945e+04 -9.50792e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 2.26439e+00 1.91133e-04 DD step 16068499 load imb.: force 19.1% Step Time Lambda 16068500 321370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07133e+03 1.22400e+04 3.96249e+01 4.40208e+01 -9.12010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46498e+04 -1.52683e+04 -1.25724e+05 3.12882e+04 -9.44359e+04 Temperature Pressure (bar) Constr. rmsd 2.99287e+02 -1.56719e+01 1.95507e-04 DD step 16068999 load imb.: force 19.3% Step Time Lambda 16069000 321380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21603e+03 1.19617e+04 3.47007e+01 6.85038e+01 -9.09464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42245e+04 -1.50774e+04 -1.24967e+05 3.13018e+04 -9.36655e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 7.44583e+01 1.85313e-04 DD step 16069499 load imb.: force 17.2% Step Time Lambda 16069500 321390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31472e+03 1.22271e+04 2.18169e+01 5.52799e+01 -9.09267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45987e+04 -1.52795e+04 -1.25186e+05 3.11454e+04 -9.40406e+04 Temperature Pressure (bar) Constr. rmsd 2.97921e+02 3.87756e+00 1.89528e-04 DD step 16069999 load imb.: force 17.5% Step Time Lambda 16070000 321400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09604e+03 1.23989e+04 2.62425e+01 5.09423e+01 -9.10909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53905e+04 -1.53216e+04 -1.26231e+05 3.13768e+04 -9.48539e+04 Temperature Pressure (bar) Constr. rmsd 3.00135e+02 1.14573e+02 2.00820e-04 DD step 16070499 load imb.: force 18.8% Step Time Lambda 16070500 321410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96180e+03 1.22764e+04 3.30293e+01 7.16660e+01 -9.09576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49849e+04 -1.52936e+04 -1.25893e+05 3.11646e+04 -9.47286e+04 Temperature Pressure (bar) Constr. rmsd 2.98104e+02 -6.43222e+00 1.95703e-04 DD step 16070999 load imb.: force 18.6% Step Time Lambda 16071000 321420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93036e+03 1.21224e+04 2.65686e+01 4.65206e+01 -9.15691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45740e+04 -1.51138e+04 -1.26131e+05 3.16078e+04 -9.45232e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 1.89485e+01 2.00240e-04 DD step 16071499 load imb.: force 18.9% Step Time Lambda 16071500 321430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07590e+03 1.23358e+04 2.79371e+01 6.34566e+01 -9.11724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48278e+04 -1.53156e+04 -1.25813e+05 3.12598e+04 -9.45528e+04 Temperature Pressure (bar) Constr. rmsd 2.99015e+02 5.78048e+00 1.99399e-04 DD step 16071999 load imb.: force 21.1% Step Time Lambda 16072000 321440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98413e+03 1.23997e+04 5.23501e+01 7.24017e+01 -9.11084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53317e+04 -1.53157e+04 -1.26247e+05 3.13533e+04 -9.48939e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 7.67219e+01 1.99352e-04 DD step 16072499 load imb.: force 18.2% Step Time Lambda 16072500 321450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09280e+03 1.22215e+04 4.22790e+01 6.81200e+01 -9.05316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45914e+04 -1.52476e+04 -1.24946e+05 3.13342e+04 -9.36118e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 4.36505e+01 2.01702e-04 DD step 16072999 load imb.: force 16.6% Step Time Lambda 16073000 321460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98870e+03 1.21142e+04 3.19893e+01 6.40047e+01 -9.14963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48417e+04 -1.52111e+04 -1.26350e+05 3.10899e+04 -9.52603e+04 Temperature Pressure (bar) Constr. rmsd 2.97390e+02 5.60337e+01 1.93470e-04 DD step 16073499 load imb.: force 18.2% Step Time Lambda 16073500 321470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15080e+03 1.22691e+04 4.47965e+01 5.77802e+01 -9.08196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53150e+04 -1.53574e+04 -1.25969e+05 3.14158e+04 -9.45537e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 2.03359e+01 1.95576e-04 DD step 16073999 load imb.: force 18.5% Step Time Lambda 16074000 321480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23808e+03 1.21592e+04 2.63048e+01 4.92315e+01 -9.06382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50743e+04 -1.52696e+04 -1.25509e+05 3.12966e+04 -9.42127e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 5.57971e+01 1.96542e-04 DD step 16074499 load imb.: force 18.9% Step Time Lambda 16074500 321490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05835e+03 1.19935e+04 3.10042e+01 5.20322e+01 -9.12439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49561e+04 -1.51171e+04 -1.26182e+05 3.10649e+04 -9.51172e+04 Temperature Pressure (bar) Constr. rmsd 2.97151e+02 8.53944e+01 1.97856e-04 DD step 16074999 load imb.: force 17.4% Step Time Lambda 16075000 321500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07001e+03 1.20690e+04 2.71577e+01 5.12413e+01 -9.13194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48535e+04 -1.51478e+04 -1.26103e+05 3.10251e+04 -9.50782e+04 Temperature Pressure (bar) Constr. rmsd 2.96770e+02 -1.67950e+01 1.78466e-04 DD step 16075499 load imb.: force 20.2% Step Time Lambda 16075500 321510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85350e+03 1.20685e+04 1.25002e+01 6.17290e+01 -9.07411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47155e+04 -1.52323e+04 -1.25693e+05 3.14555e+04 -9.42371e+04 Temperature Pressure (bar) Constr. rmsd 3.00887e+02 -6.59626e+01 1.98796e-04 DD step 16075999 load imb.: force 20.7% Step Time Lambda 16076000 321520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98278e+03 1.21566e+04 2.99893e+01 5.31333e+01 -9.14399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45118e+04 -1.51522e+04 -1.25881e+05 3.12340e+04 -9.46474e+04 Temperature Pressure (bar) Constr. rmsd 2.98768e+02 8.83669e+01 2.00332e-04 DD step 16076499 load imb.: force 21.7% Step Time Lambda 16076500 321530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21891e+03 1.20905e+04 3.63009e+01 7.04681e+01 -9.12974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46897e+04 -1.52336e+04 -1.25804e+05 3.16005e+04 -9.42040e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 2.82416e+01 1.95772e-04 DD step 16076999 load imb.: force 22.2% Step Time Lambda 16077000 321540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04097e+03 1.21253e+04 3.90079e+01 5.70536e+01 -9.16139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47452e+04 -1.52435e+04 -1.26340e+05 3.16451e+04 -9.46951e+04 Temperature Pressure (bar) Constr. rmsd 3.02701e+02 -2.93056e+01 2.07041e-04 DD step 16077499 load imb.: force 19.7% Step Time Lambda 16077500 321550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00270e+03 1.21361e+04 2.59674e+01 8.74981e+01 -9.10234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47948e+04 -1.52451e+04 -1.25811e+05 3.11410e+04 -9.46701e+04 Temperature Pressure (bar) Constr. rmsd 2.97879e+02 6.27815e-01 1.88080e-04 DD step 16077999 load imb.: force 19.6% Step Time Lambda 16078000 321560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12871e+03 1.21917e+04 4.32190e+01 4.93160e+01 -9.14572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48685e+04 -1.53428e+04 -1.26256e+05 3.14993e+04 -9.47563e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 -8.88371e+01 1.88930e-04 DD step 16078499 load imb.: force 18.3% Step Time Lambda 16078500 321570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05960e+03 1.22911e+04 3.25284e+01 4.37523e+01 -9.10503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47199e+04 -1.52441e+04 -1.25587e+05 3.10329e+04 -9.45546e+04 Temperature Pressure (bar) Constr. rmsd 2.96844e+02 7.71846e+00 2.07761e-04 DD step 16078999 load imb.: force 22.4% Step Time Lambda 16079000 321580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16673e+03 1.22836e+04 2.69827e+01 5.59434e+01 -9.07482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52261e+04 -1.52621e+04 -1.25703e+05 3.14750e+04 -9.42281e+04 Temperature Pressure (bar) Constr. rmsd 3.01073e+02 1.69650e+02 1.97215e-04 DD step 16079499 load imb.: force 21.5% Step Time Lambda 16079500 321590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22228e+03 1.19911e+04 2.90233e+01 6.52046e+01 -9.13230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46163e+04 -1.52408e+04 -1.25872e+05 3.18101e+04 -9.40623e+04 Temperature Pressure (bar) Constr. rmsd 3.04279e+02 -4.43827e+01 2.01420e-04 DD step 16079999 load imb.: force 18.9% Step Time Lambda 16080000 321600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15242e+03 1.22056e+04 2.35003e+01 5.83732e+01 -9.19419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45676e+04 -1.52480e+04 -1.26318e+05 3.14196e+04 -9.48980e+04 Temperature Pressure (bar) Constr. rmsd 3.00544e+02 9.29005e+01 2.02081e-04 DD step 16080499 load imb.: force 22.1% Step Time Lambda 16080500 321610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07565e+03 1.24329e+04 1.72931e+01 8.42429e+01 -9.05352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51847e+04 -1.52774e+04 -1.25387e+05 3.15102e+04 -9.38771e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 -2.63131e+01 1.91678e-04 DD step 16080999 load imb.: force 20.7% Step Time Lambda 16081000 321620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10825e+03 1.21486e+04 2.67842e+01 9.17694e+01 -9.10322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44613e+04 -1.50708e+04 -1.25189e+05 3.12318e+04 -9.39571e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 7.67720e+00 2.01549e-04 DD step 16081499 load imb.: force 22.2% Step Time Lambda 16081500 321630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07151e+03 1.21532e+04 2.66833e+01 6.32419e+01 -9.10154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53028e+04 -1.52280e+04 -1.26232e+05 3.11747e+04 -9.50569e+04 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 6.20204e+01 2.05159e-04 DD step 16081999 load imb.: force 17.6% Step Time Lambda 16082000 321640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18704e+03 1.21767e+04 2.59357e+01 5.01749e+01 -9.14366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49826e+04 -1.52864e+04 -1.26266e+05 3.11880e+04 -9.50778e+04 Temperature Pressure (bar) Constr. rmsd 2.98329e+02 1.92023e+01 1.92388e-04 DD step 16082499 load imb.: force 17.7% Step Time Lambda 16082500 321650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02498e+03 1.21536e+04 3.65883e+01 6.26979e+01 -9.13522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46635e+04 -1.52935e+04 -1.26031e+05 3.21118e+04 -9.39195e+04 Temperature Pressure (bar) Constr. rmsd 3.07165e+02 -4.78204e+01 1.99127e-04 DD step 16082999 load imb.: force 19.3% Step Time Lambda 16083000 321660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18220e+03 1.24124e+04 4.13795e+01 5.34475e+01 -9.11294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47665e+04 -1.53524e+04 -1.25559e+05 3.13621e+04 -9.41968e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 -7.44777e+01 1.91987e-04 DD step 16083499 load imb.: force 17.1% Step Time Lambda 16083500 321670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15055e+03 1.22318e+04 4.11243e+01 5.50563e+01 -9.12612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51184e+04 -1.54150e+04 -1.26316e+05 3.15851e+04 -9.47309e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 1.81179e+01 1.98490e-04 DD step 16083999 load imb.: force 16.0% Step Time Lambda 16084000 321680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94814e+03 1.23151e+04 3.26255e+01 9.93554e+01 -9.10609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47472e+04 -1.53030e+04 -1.25716e+05 3.10839e+04 -9.46320e+04 Temperature Pressure (bar) Constr. rmsd 2.97332e+02 -4.61281e+01 1.75324e-04 DD step 16084499 load imb.: force 15.8% Step Time Lambda 16084500 321690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13775e+03 1.21490e+04 3.59765e+01 5.77137e+01 -9.18364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45559e+04 -1.52803e+04 -1.26292e+05 3.13968e+04 -9.48953e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 -4.11021e+01 1.99421e-04 DD step 16084999 load imb.: force 19.1% Step Time Lambda 16085000 321700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04277e+03 1.23477e+04 4.15095e+01 5.79355e+01 -9.12969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41233e+04 -1.51726e+04 -1.25103e+05 3.14129e+04 -9.36900e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 -8.06049e+01 1.91313e-04 DD step 16085499 load imb.: force 17.5% Step Time Lambda 16085500 321710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16040e+03 1.21556e+04 3.81289e+01 4.82173e+01 -9.13341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47543e+04 -1.51844e+04 -1.25870e+05 3.13555e+04 -9.45150e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 -2.92103e+00 2.00346e-04 DD step 16085999 load imb.: force 18.4% Step Time Lambda 16086000 321720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10805e+03 1.22319e+04 2.87032e+01 6.88658e+01 -9.10856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47811e+04 -1.51935e+04 -1.25623e+05 3.15262e+04 -9.40964e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 -8.28540e+00 2.00946e-04 DD step 16086499 load imb.: force 16.5% Step Time Lambda 16086500 321730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01127e+03 1.21325e+04 3.45765e+01 7.26059e+01 -9.11816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44723e+04 -1.50786e+04 -1.25482e+05 3.13016e+04 -9.41800e+04 Temperature Pressure (bar) Constr. rmsd 2.99415e+02 1.02271e+01 1.96532e-04 DD step 16086999 load imb.: force 19.7% Step Time Lambda 16087000 321740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93403e+03 1.24406e+04 3.23210e+01 6.42777e+01 -9.14140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49542e+04 -1.52189e+04 -1.26116e+05 3.18795e+04 -9.42364e+04 Temperature Pressure (bar) Constr. rmsd 3.04943e+02 -3.13388e+01 1.99016e-04 DD step 16087499 load imb.: force 21.8% Step Time Lambda 16087500 321750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07022e+03 1.20373e+04 3.29124e+01 8.81924e+01 -9.15012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44376e+04 -1.51790e+04 -1.25889e+05 3.09987e+04 -9.48905e+04 Temperature Pressure (bar) Constr. rmsd 2.96518e+02 -1.36571e+02 1.80935e-04 DD step 16087999 load imb.: force 19.7% Step Time Lambda 16088000 321760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13399e+03 1.21740e+04 2.03425e+01 4.17216e+01 -9.08903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55596e+04 -1.53960e+04 -1.26476e+05 3.12549e+04 -9.52209e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 -3.78935e+01 2.01202e-04 DD step 16088499 load imb.: force 18.4% Step Time Lambda 16088500 321770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95767e+03 1.22268e+04 3.62154e+01 5.94023e+01 -9.17392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44872e+04 -1.50512e+04 -1.25997e+05 3.13399e+04 -9.46575e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 7.74303e+01 1.90713e-04 DD step 16088999 load imb.: force 17.5% Step Time Lambda 16089000 321780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04919e+03 1.22889e+04 2.62486e+01 6.25121e+01 -9.11686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50072e+04 -1.52563e+04 -1.26005e+05 3.12879e+04 -9.47173e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 -7.07754e+01 2.04370e-04 DD step 16089499 load imb.: force 17.1% Step Time Lambda 16089500 321790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05554e+03 1.22614e+04 3.83388e+01 5.20020e+01 -9.06738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48958e+04 -1.52452e+04 -1.25408e+05 3.15647e+04 -9.38428e+04 Temperature Pressure (bar) Constr. rmsd 3.01932e+02 -5.02718e+01 2.01062e-04 DD step 16089999 load imb.: force 18.4% Step Time Lambda 16090000 321800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00400e+03 1.22572e+04 2.78697e+01 4.21387e+01 -9.11055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46441e+04 -1.52657e+04 -1.25684e+05 3.20229e+04 -9.36612e+04 Temperature Pressure (bar) Constr. rmsd 3.06314e+02 -2.33596e+01 2.05001e-04 DD step 16090499 load imb.: force 18.1% Step Time Lambda 16090500 321810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06095e+03 1.21800e+04 2.92613e+01 6.61405e+01 -9.09269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42977e+04 -1.51984e+04 -1.25087e+05 3.15003e+04 -9.35863e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 2.85809e+01 1.91959e-04 DD step 16090999 load imb.: force 17.8% Step Time Lambda 16091000 321820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97685e+03 1.19494e+04 2.14415e+01 6.47174e+01 -9.07850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41767e+04 -1.51963e+04 -1.25146e+05 3.14541e+04 -9.36914e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 2.74285e+01 1.88511e-04 DD step 16091499 load imb.: force 22.0% Step Time Lambda 16091500 321830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09444e+03 1.22770e+04 3.97625e+01 5.74242e+01 -9.10480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51418e+04 -1.53087e+04 -1.26030e+05 3.16134e+04 -9.44165e+04 Temperature Pressure (bar) Constr. rmsd 3.02397e+02 1.44286e+01 1.91425e-04 DD step 16091999 load imb.: force 17.6% Step Time Lambda 16092000 321840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92944e+03 1.23932e+04 3.10887e+01 7.39310e+01 -9.13054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49139e+04 -1.52257e+04 -1.26017e+05 3.14466e+04 -9.45709e+04 Temperature Pressure (bar) Constr. rmsd 3.00802e+02 2.16577e+01 1.99292e-04 DD step 16092499 load imb.: force 18.8% Step Time Lambda 16092500 321850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94507e+03 1.23103e+04 2.67231e+01 5.01608e+01 -9.13529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50591e+04 -1.52014e+04 -1.26281e+05 3.09680e+04 -9.53132e+04 Temperature Pressure (bar) Constr. rmsd 2.96224e+02 5.47902e+00 2.03621e-04 DD step 16092999 load imb.: force 19.9% Step Time Lambda 16093000 321860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16575e+03 1.22073e+04 3.36398e+01 5.09723e+01 -9.12812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46410e+04 -1.53232e+04 -1.25788e+05 3.15556e+04 -9.42321e+04 Temperature Pressure (bar) Constr. rmsd 3.01845e+02 8.05457e+00 2.00788e-04 DD step 16093499 load imb.: force 17.0% Step Time Lambda 16093500 321870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76791e+03 1.24716e+04 2.36500e+01 4.70956e+01 -9.11011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54750e+04 -1.53462e+04 -1.26612e+05 3.15836e+04 -9.50285e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 -4.71395e+01 1.93700e-04 DD step 16093999 load imb.: force 16.9% Step Time Lambda 16094000 321880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09654e+03 1.22954e+04 5.40209e+01 6.48266e+01 -9.07648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45416e+04 -1.52835e+04 -1.25079e+05 3.12317e+04 -9.38474e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 -7.57689e+01 1.97247e-04 DD step 16094499 load imb.: force 19.4% Step Time Lambda 16094500 321890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04888e+03 1.23492e+04 2.48072e+01 5.87625e+01 -9.10261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45772e+04 -1.53401e+04 -1.25462e+05 3.17207e+04 -9.37410e+04 Temperature Pressure (bar) Constr. rmsd 3.03424e+02 9.64884e+01 2.17109e-04 DD step 16094999 load imb.: force 17.4% Step Time Lambda 16095000 321900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92256e+03 1.23839e+04 2.41529e+01 7.08164e+01 -9.15722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47780e+04 -1.52318e+04 -1.26181e+05 3.13201e+04 -9.48604e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 -2.20289e+01 1.92699e-04 DD step 16095499 load imb.: force 18.5% Step Time Lambda 16095500 321910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07530e+03 1.23196e+04 1.90947e+01 5.00335e+01 -9.16158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50407e+04 -1.52760e+04 -1.26468e+05 3.13610e+04 -9.51075e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 -1.75554e+01 1.95906e-04 DD step 16095999 load imb.: force 18.8% Step Time Lambda 16096000 321920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89164e+03 1.20573e+04 2.14830e+01 6.91549e+01 -9.10624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46641e+04 -1.53136e+04 -1.26001e+05 3.09840e+04 -9.50165e+04 Temperature Pressure (bar) Constr. rmsd 2.96377e+02 3.72351e+01 1.92271e-04 DD step 16096499 load imb.: force 16.4% Step Time Lambda 16096500 321930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03162e+03 1.22721e+04 3.25490e+01 5.97410e+01 -9.10333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54265e+04 -1.54685e+04 -1.26532e+05 3.10978e+04 -9.54344e+04 Temperature Pressure (bar) Constr. rmsd 2.97466e+02 6.67455e+01 2.00914e-04 DD step 16096999 load imb.: force 18.1% Step Time Lambda 16097000 321940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00704e+03 1.22718e+04 4.96144e+01 7.88384e+01 -9.17090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46137e+04 -1.52484e+04 -1.26164e+05 3.14346e+04 -9.47292e+04 Temperature Pressure (bar) Constr. rmsd 3.00687e+02 -9.12437e+00 1.95434e-04 DD step 16097499 load imb.: force 19.0% Step Time Lambda 16097500 321950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07160e+03 1.21812e+04 3.18290e+01 5.31596e+01 -9.17133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47372e+04 -1.52549e+04 -1.26367e+05 3.11347e+04 -9.52328e+04 Temperature Pressure (bar) Constr. rmsd 2.97819e+02 -1.24205e+02 1.86137e-04 DD step 16097999 load imb.: force 18.2% Step Time Lambda 16098000 321960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14194e+03 1.24007e+04 3.79977e+01 5.73590e+01 -9.08126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53023e+04 -1.53861e+04 -1.25863e+05 3.14269e+04 -9.44361e+04 Temperature Pressure (bar) Constr. rmsd 3.00614e+02 -3.67360e+01 1.85964e-04 DD step 16098499 load imb.: force 18.1% Step Time Lambda 16098500 321970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90726e+03 1.23846e+04 2.09085e+01 7.80166e+01 -9.14352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50014e+04 -1.52855e+04 -1.26331e+05 3.08892e+04 -9.54422e+04 Temperature Pressure (bar) Constr. rmsd 2.95470e+02 -5.64490e+01 1.81024e-04 DD step 16098999 load imb.: force 19.2% Step Time Lambda 16099000 321980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22257e+03 1.20844e+04 3.34184e+01 7.69315e+01 -9.15647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49481e+04 -1.53001e+04 -1.26396e+05 3.13546e+04 -9.50410e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 3.69290e+01 1.91745e-04 DD step 16099499 load imb.: force 18.3% Step Time Lambda 16099500 321990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05791e+03 1.21702e+04 3.38258e+01 4.59132e+01 -9.13929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50654e+04 -1.52926e+04 -1.26443e+05 3.15895e+04 -9.48534e+04 Temperature Pressure (bar) Constr. rmsd 3.02169e+02 -2.74729e+01 1.94975e-04 DD step 16099999 load imb.: force 16.4% Step Time Lambda 16100000 322000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03732e+03 1.21122e+04 2.77817e+01 5.43217e+01 -9.09532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43685e+04 -1.50194e+04 -1.25109e+05 3.14852e+04 -9.36243e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 6.57684e+01 1.97289e-04 DD step 16100499 load imb.: force 20.1% Step Time Lambda 16100500 322010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16275e+03 1.24831e+04 2.59164e+01 4.95819e+01 -9.07776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48396e+04 -1.52827e+04 -1.25179e+05 3.13374e+04 -9.38411e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 2.22223e+01 1.92847e-04 DD step 16100999 load imb.: force 16.8% Step Time Lambda 16101000 322020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21397e+03 1.20903e+04 2.80985e+01 5.70753e+01 -9.12929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48855e+04 -1.52862e+04 -1.26075e+05 3.14094e+04 -9.46658e+04 Temperature Pressure (bar) Constr. rmsd 3.00446e+02 -8.51256e-01 1.83493e-04 DD step 16101499 load imb.: force 18.8% Step Time Lambda 16101500 322030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06685e+03 1.23311e+04 4.68209e+01 7.76644e+01 -9.17284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49143e+04 -1.53971e+04 -1.26517e+05 3.18472e+04 -9.46702e+04 Temperature Pressure (bar) Constr. rmsd 3.04634e+02 4.37295e+01 2.00528e-04 DD step 16101999 load imb.: force 21.2% Step Time Lambda 16102000 322040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05180e+03 1.22105e+04 2.87500e+01 5.14538e+01 -9.20328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42760e+04 -1.53496e+04 -1.26316e+05 3.11634e+04 -9.51525e+04 Temperature Pressure (bar) Constr. rmsd 2.98093e+02 -9.34457e+01 1.89858e-04 DD step 16102499 load imb.: force 20.8% Step Time Lambda 16102500 322050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10699e+03 1.23302e+04 2.55823e+01 6.71497e+01 -9.14631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49181e+04 -1.53131e+04 -1.26164e+05 3.11338e+04 -9.50305e+04 Temperature Pressure (bar) Constr. rmsd 2.97810e+02 7.61340e-01 1.91402e-04 DD step 16102999 load imb.: force 19.4% Step Time Lambda 16103000 322060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04414e+03 1.21853e+04 3.62991e+01 6.34590e+01 -9.11643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45581e+04 -1.51828e+04 -1.25576e+05 3.07102e+04 -9.48659e+04 Temperature Pressure (bar) Constr. rmsd 2.93758e+02 -5.36622e+00 1.80506e-04 DD step 16103499 load imb.: force 17.2% Step Time Lambda 16103500 322070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04579e+03 1.21249e+04 3.27891e+01 5.75240e+01 -9.16954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44264e+04 -1.52178e+04 -1.26079e+05 3.10088e+04 -9.50697e+04 Temperature Pressure (bar) Constr. rmsd 2.96615e+02 -5.37336e+01 1.89188e-04 DD step 16103999 load imb.: force 20.6% Step Time Lambda 16104000 322080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11895e+03 1.23366e+04 4.18375e+01 5.94268e+01 -9.12450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49565e+04 -1.52740e+04 -1.25919e+05 3.08894e+04 -9.50292e+04 Temperature Pressure (bar) Constr. rmsd 2.95472e+02 -6.32219e+00 1.92421e-04 DD step 16104499 load imb.: force 19.7% Step Time Lambda 16104500 322090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24494e+03 1.20592e+04 3.52021e+01 7.39740e+01 -9.10195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41090e+04 -1.51153e+04 -1.24831e+05 3.14589e+04 -9.33716e+04 Temperature Pressure (bar) Constr. rmsd 3.00920e+02 -4.90132e+01 2.00856e-04 DD step 16104999 load imb.: force 20.7% Step Time Lambda 16105000 322100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90040e+03 1.22602e+04 2.66068e+01 6.27079e+01 -9.15172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44297e+04 -1.52917e+04 -1.25989e+05 3.14699e+04 -9.45188e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 -1.07414e+02 1.87121e-04 DD step 16105499 load imb.: force 16.9% Step Time Lambda 16105500 322110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19417e+03 1.22825e+04 2.85862e+01 6.23444e+01 -9.16915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46834e+04 -1.53459e+04 -1.26153e+05 3.12163e+04 -9.49370e+04 Temperature Pressure (bar) Constr. rmsd 2.98599e+02 -1.29391e+02 1.98381e-04 DD step 16105999 load imb.: force 19.3% Step Time Lambda 16106000 322120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95540e+03 1.23318e+04 2.04325e+01 8.57114e+01 -9.18403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48512e+04 -1.51810e+04 -1.26479e+05 3.13409e+04 -9.51382e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 -4.71771e+01 1.90751e-04 DD step 16106499 load imb.: force 18.0% Step Time Lambda 16106500 322130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20653e+03 1.23262e+04 3.04997e+01 4.54464e+01 -9.13958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48069e+04 -1.52532e+04 -1.25847e+05 3.13489e+04 -9.44983e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 3.61832e+00 1.95109e-04 DD step 16106999 load imb.: force 18.0% Step Time Lambda 16107000 322140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06700e+03 1.21364e+04 4.25876e+01 5.42042e+01 -9.08690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44589e+04 -1.52864e+04 -1.25314e+05 3.14078e+04 -9.39063e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -1.27778e+01 1.90984e-04 DD step 16107499 load imb.: force 20.6% Step Time Lambda 16107500 322150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93844e+03 1.23278e+04 2.39224e+01 5.56348e+01 -9.12050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49630e+04 -1.51700e+04 -1.25992e+05 3.11786e+04 -9.48135e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 3.26442e+01 1.92034e-04 DD step 16107999 load imb.: force 18.2% Step Time Lambda 16108000 322160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96438e+03 1.22529e+04 2.67640e+01 4.46542e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52978e+04 -1.53010e+04 -1.26577e+05 3.10049e+04 -9.55723e+04 Temperature Pressure (bar) Constr. rmsd 2.96577e+02 -7.86186e+00 1.96797e-04 DD step 16108499 load imb.: force 17.9% Step Time Lambda 16108500 322170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96463e+03 1.24372e+04 3.44618e+01 5.41607e+01 -9.09287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51724e+04 -1.53467e+04 -1.25957e+05 3.15358e+04 -9.44217e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 5.06157e+01 2.07259e-04 DD step 16108999 load imb.: force 20.4% Step Time Lambda 16109000 322180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91878e+03 1.23085e+04 2.57475e+01 6.38705e+01 -9.10142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50195e+04 -1.51620e+04 -1.25879e+05 3.10823e+04 -9.47966e+04 Temperature Pressure (bar) Constr. rmsd 2.97317e+02 -7.17329e+01 1.85271e-04 DD step 16109499 load imb.: force 17.5% Step Time Lambda 16109500 322190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05086e+03 1.20643e+04 1.93128e+01 9.31147e+01 -9.09998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43475e+04 -1.51873e+04 -1.25307e+05 3.18753e+04 -9.34317e+04 Temperature Pressure (bar) Constr. rmsd 3.04903e+02 6.42441e+01 1.92338e-04 DD step 16109999 load imb.: force 21.3% Step Time Lambda 16110000 322200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97606e+03 1.22632e+04 3.32398e+01 6.54659e+01 -9.06741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47166e+04 -1.53120e+04 -1.25365e+05 3.15603e+04 -9.38044e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 3.61000e+00 2.05068e-04 DD step 16110499 load imb.: force 20.9% Step Time Lambda 16110500 322210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07034e+03 1.22500e+04 3.22153e+01 5.85672e+01 -9.09234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52477e+04 -1.52093e+04 -1.25969e+05 3.11126e+04 -9.48567e+04 Temperature Pressure (bar) Constr. rmsd 2.97607e+02 -5.15287e+01 1.97321e-04 DD step 16110999 load imb.: force 19.7% Step Time Lambda 16111000 322220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15893e+03 1.25853e+04 3.23002e+01 5.70820e+01 -9.12926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51751e+04 -1.54178e+04 -1.26052e+05 3.13410e+04 -9.47108e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 -7.45638e+01 1.91390e-04 DD step 16111499 load imb.: force 19.7% Step Time Lambda 16111500 322230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23910e+03 1.22216e+04 4.27407e+01 6.68773e+01 -9.14449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43784e+04 -1.51856e+04 -1.25439e+05 3.16360e+04 -9.38025e+04 Temperature Pressure (bar) Constr. rmsd 3.02614e+02 -9.88467e+00 2.02370e-04 DD step 16111999 load imb.: force 19.4% Step Time Lambda 16112000 322240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96954e+03 1.22956e+04 2.68828e+01 6.08098e+01 -9.15500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42742e+04 -1.51436e+04 -1.25615e+05 3.15339e+04 -9.40812e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 -2.23178e+01 2.03319e-04 DD step 16112499 load imb.: force 21.3% Step Time Lambda 16112500 322250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97040e+03 1.25119e+04 3.13486e+01 7.10579e+01 -9.14843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48805e+04 -1.52967e+04 -1.26077e+05 3.11104e+04 -9.49663e+04 Temperature Pressure (bar) Constr. rmsd 2.97587e+02 1.17519e+01 1.97769e-04 DD step 16112999 load imb.: force 17.8% Step Time Lambda 16113000 322260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06569e+03 1.23456e+04 2.51189e+01 7.36643e+01 -9.11839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48252e+04 -1.52657e+04 -1.25765e+05 3.12773e+04 -9.44874e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 -1.46941e+01 1.95906e-04 DD step 16113499 load imb.: force 26.1% Step Time Lambda 16113500 322270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18328e+03 1.20700e+04 3.37357e+01 7.42028e+01 -9.18151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45480e+04 -1.52243e+04 -1.26226e+05 3.12517e+04 -9.49744e+04 Temperature Pressure (bar) Constr. rmsd 2.98938e+02 -4.84346e+01 1.97390e-04 DD step 16113999 load imb.: force 21.0% Step Time Lambda 16114000 322280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91343e+03 1.21400e+04 3.46616e+01 8.40336e+01 -9.09731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44664e+04 -1.52584e+04 -1.25526e+05 3.07326e+04 -9.47931e+04 Temperature Pressure (bar) Constr. rmsd 2.93972e+02 -2.27914e+01 1.93499e-04 DD step 16114499 load imb.: force 21.3% Step Time Lambda 16114500 322290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04081e+03 1.23602e+04 3.02268e+01 5.20489e+01 -9.07916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53731e+04 -1.53861e+04 -1.26068e+05 3.13661e+04 -9.47015e+04 Temperature Pressure (bar) Constr. rmsd 3.00032e+02 -7.45922e+01 2.03605e-04 DD step 16114999 load imb.: force 17.6% Step Time Lambda 16115000 322300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05844e+03 1.23498e+04 4.24907e+01 5.71607e+01 -9.13874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45320e+04 -1.52902e+04 -1.25702e+05 3.14414e+04 -9.42603e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 -8.29931e+00 1.90044e-04 DD step 16115499 load imb.: force 21.5% Step Time Lambda 16115500 322310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14201e+03 1.22286e+04 3.67051e+01 4.47657e+01 -9.10154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46858e+04 -1.50867e+04 -1.25336e+05 3.13817e+04 -9.39542e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 -2.95628e+01 2.10196e-04 DD step 16115999 load imb.: force 19.2% Step Time Lambda 16116000 322320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07783e+03 1.24081e+04 3.83408e+01 3.63290e+01 -9.10860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49732e+04 -1.53625e+04 -1.25861e+05 3.12765e+04 -9.45845e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 3.09623e+01 1.95512e-04 DD step 16116499 load imb.: force 19.5% Step Time Lambda 16116500 322330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92582e+03 1.20514e+04 1.54221e+01 5.31519e+01 -9.07006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56026e+04 -1.52073e+04 -1.26465e+05 3.15207e+04 -9.49441e+04 Temperature Pressure (bar) Constr. rmsd 3.01511e+02 -4.73152e-01 1.89923e-04 DD step 16116999 load imb.: force 20.8% Step Time Lambda 16117000 322340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11523e+03 1.25495e+04 3.58913e+01 6.14077e+01 -9.12431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53935e+04 -1.54388e+04 -1.26313e+05 3.12834e+04 -9.50300e+04 Temperature Pressure (bar) Constr. rmsd 2.99241e+02 3.86588e+01 1.90876e-04 DD step 16117499 load imb.: force 17.8% Step Time Lambda 16117500 322350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95842e+03 1.21381e+04 2.56396e+01 8.51589e+01 -9.11126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41919e+04 -1.51759e+04 -1.25273e+05 3.11295e+04 -9.41435e+04 Temperature Pressure (bar) Constr. rmsd 2.97769e+02 -5.75008e+01 1.93346e-04 DD step 16117999 load imb.: force 19.9% Step Time Lambda 16118000 322360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05611e+03 1.25157e+04 2.42596e+01 5.25824e+01 -9.12550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51820e+04 -1.53940e+04 -1.26182e+05 3.14664e+04 -9.47160e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 3.27844e+01 1.97407e-04 DD step 16118499 load imb.: force 19.0% Step Time Lambda 16118500 322370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92404e+03 1.24016e+04 2.27412e+01 6.72776e+01 -9.11213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55756e+04 -1.51858e+04 -1.26467e+05 3.15411e+04 -9.49260e+04 Temperature Pressure (bar) Constr. rmsd 3.01706e+02 7.92343e+01 1.97560e-04 DD step 16118999 load imb.: force 18.9% Step Time Lambda 16119000 322380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06954e+03 1.23564e+04 3.34778e+01 6.48792e+01 -9.15171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53213e+04 -1.53797e+04 -1.26694e+05 3.12724e+04 -9.54214e+04 Temperature Pressure (bar) Constr. rmsd 2.99136e+02 2.27105e+01 1.96094e-04 DD step 16119499 load imb.: force 16.5% Step Time Lambda 16119500 322390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12814e+03 1.28039e+04 2.76136e+01 6.32384e+01 -9.12480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56037e+04 -1.55545e+04 -1.26383e+05 3.14139e+04 -9.49694e+04 Temperature Pressure (bar) Constr. rmsd 3.00489e+02 2.29535e+01 1.90028e-04 DD step 16119999 load imb.: force 17.4% Step Time Lambda 16120000 322400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15587e+03 1.21257e+04 1.99673e+01 7.11702e+01 -9.15416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42034e+04 -1.52088e+04 -1.25581e+05 3.12581e+04 -9.43229e+04 Temperature Pressure (bar) Constr. rmsd 2.98999e+02 7.37354e+00 1.96072e-04 DD step 16120499 load imb.: force 19.7% Step Time Lambda 16120500 322410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07945e+03 1.20321e+04 2.03323e+01 6.73640e+01 -9.18878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42734e+04 -1.52346e+04 -1.26197e+05 3.12971e+04 -9.48995e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 -1.06166e+02 1.90581e-04 DD step 16120999 load imb.: force 20.6% Step Time Lambda 16121000 322420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18665e+03 1.21398e+04 1.91372e+01 6.34896e+01 -9.09993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49189e+04 -1.52675e+04 -1.25776e+05 3.14575e+04 -9.43190e+04 Temperature Pressure (bar) Constr. rmsd 3.00906e+02 -3.91045e+01 1.96796e-04 DD step 16121499 load imb.: force 17.5% Step Time Lambda 16121500 322430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13719e+03 1.22996e+04 4.56251e+01 5.52493e+01 -9.14738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50041e+04 -1.52139e+04 -1.26154e+05 3.15537e+04 -9.46005e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 4.31311e+01 2.01353e-04 DD step 16121999 load imb.: force 18.3% Step Time Lambda 16122000 322440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13721e+03 1.23521e+04 3.59690e+01 5.22847e+01 -9.16416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48240e+04 -1.53162e+04 -1.26204e+05 3.13058e+04 -9.48984e+04 Temperature Pressure (bar) Constr. rmsd 2.99455e+02 5.58106e+01 2.04218e-04 DD step 16122499 load imb.: force 21.0% Step Time Lambda 16122500 322450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94823e+03 1.21405e+04 2.51981e+01 6.30821e+01 -9.11141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51869e+04 -1.52722e+04 -1.26396e+05 3.10215e+04 -9.53747e+04 Temperature Pressure (bar) Constr. rmsd 2.96736e+02 6.20935e+01 1.84050e-04 DD step 16122999 load imb.: force 24.8% Step Time Lambda 16123000 322460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88635e+03 1.23160e+04 3.44200e+01 4.99105e+01 -9.07619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48577e+04 -1.52254e+04 -1.25558e+05 3.14519e+04 -9.41064e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 -6.48744e+01 2.00380e-04 DD step 16123499 load imb.: force 17.6% Step Time Lambda 16123500 322470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02424e+03 1.22411e+04 1.49744e+01 6.78871e+01 -9.11363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52824e+04 -1.51971e+04 -1.26268e+05 3.13239e+04 -9.49438e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 -1.27077e+01 1.89045e-04 DD step 16123999 load imb.: force 18.9% Step Time Lambda 16124000 322480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98110e+03 1.22390e+04 3.62750e+01 6.62033e+01 -9.08207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46306e+04 -1.51426e+04 -1.25271e+05 3.13682e+04 -9.39031e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 -1.50682e+02 1.92249e-04 DD step 16124499 load imb.: force 19.8% Step Time Lambda 16124500 322490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02338e+03 1.22598e+04 2.39969e+01 6.01567e+01 -9.06992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52704e+04 -1.52838e+04 -1.25886e+05 3.07108e+04 -9.51752e+04 Temperature Pressure (bar) Constr. rmsd 2.93764e+02 -1.15905e+02 1.99049e-04 DD step 16124999 load imb.: force 17.6% Step Time Lambda 16125000 322500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18391e+03 1.23707e+04 4.13549e+01 6.36891e+01 -9.16218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47072e+04 -1.53399e+04 -1.26009e+05 3.13823e+04 -9.46270e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 -8.39715e+01 1.82616e-04 DD step 16125499 load imb.: force 19.2% Step Time Lambda 16125500 322510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23555e+03 1.22538e+04 3.21884e+01 6.52546e+01 -9.12522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47719e+04 -1.53640e+04 -1.25801e+05 3.13936e+04 -9.44077e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 -8.96245e+01 1.97397e-04 DD step 16125999 load imb.: force 17.1% Step Time Lambda 16126000 322520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19485e+03 1.23997e+04 3.86154e+01 9.04965e+01 -9.10999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51804e+04 -1.52182e+04 -1.25775e+05 3.10713e+04 -9.47035e+04 Temperature Pressure (bar) Constr. rmsd 2.97212e+02 -2.24573e+01 2.01200e-04 DD step 16126499 load imb.: force 18.7% Step Time Lambda 16126500 322530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08048e+03 1.21684e+04 3.33607e+01 8.08345e+01 -9.09146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45443e+04 -1.52530e+04 -1.25349e+05 3.17139e+04 -9.36349e+04 Temperature Pressure (bar) Constr. rmsd 3.03359e+02 -3.54699e+01 1.97991e-04 DD step 16126999 load imb.: force 17.0% Step Time Lambda 16127000 322540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19948e+03 1.21304e+04 1.97728e+01 6.00205e+01 -9.12594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48881e+04 -1.53119e+04 -1.26050e+05 3.15332e+04 -9.45164e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 1.75048e+00 1.97968e-04 DD step 16127499 load imb.: force 17.9% Step Time Lambda 16127500 322550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01845e+03 1.22323e+04 2.52380e+01 4.68480e+01 -9.14779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47730e+04 -1.52410e+04 -1.26169e+05 3.13799e+04 -9.47892e+04 Temperature Pressure (bar) Constr. rmsd 3.00164e+02 8.11676e+00 2.03572e-04 DD step 16127999 load imb.: force 20.7% Step Time Lambda 16128000 322560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31510e+03 1.22016e+04 4.04589e+01 5.50573e+01 -9.14687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48609e+04 -1.53178e+04 -1.26035e+05 3.16150e+04 -9.44202e+04 Temperature Pressure (bar) Constr. rmsd 3.02413e+02 2.44515e+00 1.90336e-04 DD step 16128499 load imb.: force 18.2% Step Time Lambda 16128500 322570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19901e+03 1.23139e+04 2.94134e+01 4.75813e+01 -9.04613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44463e+04 -1.53571e+04 -1.24675e+05 3.13087e+04 -9.33661e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 5.95485e+01 1.90756e-04 DD step 16128999 load imb.: force 16.5% Step Time Lambda 16129000 322580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10749e+03 1.22981e+04 3.53390e+01 6.82104e+01 -9.11116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52311e+04 -1.53029e+04 -1.26137e+05 3.12690e+04 -9.48676e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 -2.70403e+01 1.96011e-04 DD step 16129499 load imb.: force 21.1% Step Time Lambda 16129500 322590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07318e+03 1.23531e+04 3.81212e+01 6.92250e+01 -9.12692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50666e+04 -1.53343e+04 -1.26136e+05 3.12863e+04 -9.48501e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 -1.10214e+02 1.86778e-04 DD step 16129999 load imb.: force 17.8% Step Time Lambda 16130000 322600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14930e+03 1.23113e+04 3.62199e+01 6.44708e+01 -9.12129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50363e+04 -1.52522e+04 -1.25940e+05 3.20043e+04 -9.39358e+04 Temperature Pressure (bar) Constr. rmsd 3.06137e+02 -6.29769e+01 2.02125e-04 DD step 16130499 load imb.: force 19.3% Step Time Lambda 16130500 322610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05173e+03 1.22754e+04 3.40176e+01 7.00583e+01 -9.12736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48058e+04 -1.53260e+04 -1.25974e+05 3.15332e+04 -9.44411e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 -2.89857e+01 2.04628e-04 DD step 16130999 load imb.: force 17.6% Step Time Lambda 16131000 322620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90788e+03 1.23496e+04 4.36317e+01 6.38744e+01 -9.07956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50966e+04 -1.52552e+04 -1.25782e+05 3.13523e+04 -9.44301e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 -3.44277e+01 2.02046e-04 DD step 16131499 load imb.: force 18.7% Step Time Lambda 16131500 322630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16026e+03 1.23674e+04 3.99155e+01 6.61160e+01 -9.08055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52138e+04 -1.54157e+04 -1.25801e+05 3.08895e+04 -9.49118e+04 Temperature Pressure (bar) Constr. rmsd 2.95473e+02 -3.62808e+01 2.00332e-04 DD step 16131999 load imb.: force 19.8% Step Time Lambda 16132000 322640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43696e+03 1.21663e+04 4.30321e+01 6.02365e+01 -9.12478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56601e+04 -1.55239e+04 -1.26725e+05 3.10285e+04 -9.56967e+04 Temperature Pressure (bar) Constr. rmsd 2.96803e+02 1.40830e+01 1.86876e-04 DD step 16132499 load imb.: force 20.4% Step Time Lambda 16132500 322650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16797e+03 1.22883e+04 3.80584e+01 5.10574e+01 -9.02859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46621e+04 -1.53673e+04 -1.24770e+05 3.09375e+04 -9.38324e+04 Temperature Pressure (bar) Constr. rmsd 2.95932e+02 9.69621e+00 1.98537e-04 DD step 16132999 load imb.: force 19.4% Step Time Lambda 16133000 322660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15629e+03 1.24972e+04 1.99532e+01 4.99196e+01 -9.07526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60723e+04 -1.55159e+04 -1.26617e+05 3.12300e+04 -9.53874e+04 Temperature Pressure (bar) Constr. rmsd 2.98731e+02 2.84231e+01 1.93597e-04 DD step 16133499 load imb.: force 19.1% Step Time Lambda 16133500 322670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97172e+03 1.23012e+04 4.07793e+01 4.80452e+01 -9.09539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49433e+04 -1.53741e+04 -1.25910e+05 3.09586e+04 -9.49510e+04 Temperature Pressure (bar) Constr. rmsd 2.96134e+02 -8.52170e+01 1.94620e-04 DD step 16133999 load imb.: force 17.7% Step Time Lambda 16134000 322680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24974e+03 1.23212e+04 4.09771e+01 5.24039e+01 -9.09858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53205e+04 -1.53520e+04 -1.25994e+05 3.12587e+04 -9.47353e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 -3.07916e+00 2.01052e-04 DD step 16134499 load imb.: force 19.2% Step Time Lambda 16134500 322690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01927e+03 1.22632e+04 3.38014e+01 6.83214e+01 -9.08472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50916e+04 -1.53527e+04 -1.25907e+05 3.09188e+04 -9.49881e+04 Temperature Pressure (bar) Constr. rmsd 2.95753e+02 3.79660e+01 1.88241e-04 DD step 16134999 load imb.: force 19.5% Step Time Lambda 16135000 322700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34104e+03 1.23536e+04 4.00499e+01 7.80271e+01 -9.10119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48462e+04 -1.54292e+04 -1.25475e+05 3.14936e+04 -9.39810e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 -2.04513e+01 1.95986e-04 DD step 16135499 load imb.: force 19.1% Step Time Lambda 16135500 322710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21039e+03 1.21950e+04 3.66871e+01 6.75582e+01 -9.08706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45995e+04 -1.53101e+04 -1.25271e+05 3.12923e+04 -9.39784e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 -7.87463e+01 1.91727e-04 DD step 16135999 load imb.: force 19.9% Step Time Lambda 16136000 322720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94666e+03 1.21740e+04 2.79319e+01 5.21805e+01 -9.10117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49289e+04 -1.51534e+04 -1.25893e+05 3.10654e+04 -9.48278e+04 Temperature Pressure (bar) Constr. rmsd 2.97156e+02 -2.64402e+01 1.89199e-04 DD step 16136499 load imb.: force 20.1% Step Time Lambda 16136500 322730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04329e+03 1.21409e+04 3.75258e+01 8.02492e+01 -9.17686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43236e+04 -1.53250e+04 -1.26115e+05 3.18166e+04 -9.42986e+04 Temperature Pressure (bar) Constr. rmsd 3.04341e+02 2.18652e+01 1.86217e-04 DD step 16136999 load imb.: force 23.9% Step Time Lambda 16137000 322740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16142e+03 1.20479e+04 5.08982e+01 5.35684e+01 -9.09636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40550e+04 -1.52592e+04 -1.24964e+05 3.14063e+04 -9.35577e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 -2.81790e+01 1.92548e-04 DD step 16137499 load imb.: force 20.5% Step Time Lambda 16137500 322750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06238e+03 1.24554e+04 5.68322e+01 6.57713e+01 -9.09132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52253e+04 -1.54258e+04 -1.25924e+05 3.12286e+04 -9.46953e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 -7.73498e+01 2.06230e-04 DD step 16137999 load imb.: force 20.1% Step Time Lambda 16138000 322760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11520e+03 1.24331e+04 2.63045e+01 6.45192e+01 -9.11215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49356e+04 -1.53604e+04 -1.25778e+05 3.15871e+04 -9.41913e+04 Temperature Pressure (bar) Constr. rmsd 3.02146e+02 8.67538e+01 1.98273e-04 DD step 16138499 load imb.: force 18.6% Step Time Lambda 16138500 322770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09978e+03 1.22725e+04 3.12707e+01 5.81155e+01 -9.09862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50577e+04 -1.53738e+04 -1.25956e+05 3.09740e+04 -9.49821e+04 Temperature Pressure (bar) Constr. rmsd 2.96281e+02 2.54609e+01 1.94422e-04 DD step 16138999 load imb.: force 18.1% Step Time Lambda 16139000 322780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21446e+03 1.21657e+04 3.12745e+01 4.55964e+01 -9.12046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45082e+04 -1.53806e+04 -1.25636e+05 3.16642e+04 -9.39722e+04 Temperature Pressure (bar) Constr. rmsd 3.02884e+02 -2.54328e+01 1.92411e-04 DD step 16139499 load imb.: force 20.7% Step Time Lambda 16139500 322790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90308e+03 1.22807e+04 4.03712e+01 6.89577e+01 -9.12377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45886e+04 -1.52415e+04 -1.25775e+05 3.16408e+04 -9.41339e+04 Temperature Pressure (bar) Constr. rmsd 3.02660e+02 5.42529e+01 1.89937e-04 DD step 16139999 load imb.: force 16.8% Step Time Lambda 16140000 322800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12275e+03 1.22863e+04 2.92073e+01 6.33992e+01 -9.09566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51840e+04 -1.52822e+04 -1.25921e+05 3.18196e+04 -9.41015e+04 Temperature Pressure (bar) Constr. rmsd 3.04370e+02 -1.32868e+01 2.04493e-04 DD step 16140499 load imb.: force 18.1% Step Time Lambda 16140500 322810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15084e+03 1.21961e+04 2.90879e+01 8.38936e+01 -9.10842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49702e+04 -1.52981e+04 -1.25893e+05 3.14696e+04 -9.44230e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 -5.31046e+00 1.94122e-04 DD step 16140999 load imb.: force 21.6% Step Time Lambda 16141000 322820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03373e+03 1.21341e+04 1.38550e+01 6.86233e+01 -9.13771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45056e+04 -1.51544e+04 -1.25787e+05 3.15602e+04 -9.42266e+04 Temperature Pressure (bar) Constr. rmsd 3.01889e+02 -2.32625e+00 2.00501e-04 DD step 16141499 load imb.: force 21.2% Step Time Lambda 16141500 322830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98305e+03 1.22597e+04 4.40242e+01 7.66981e+01 -9.06278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53948e+04 -1.52442e+04 -1.25903e+05 3.13877e+04 -9.45156e+04 Temperature Pressure (bar) Constr. rmsd 3.00239e+02 6.42439e+01 1.95078e-04 DD step 16141999 load imb.: force 23.4% Step Time Lambda 16142000 322840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04002e+03 1.22047e+04 5.81662e+01 6.71944e+01 -9.14989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48309e+04 -1.52217e+04 -1.26181e+05 3.10229e+04 -9.51586e+04 Temperature Pressure (bar) Constr. rmsd 2.96749e+02 -2.95055e+01 1.87935e-04 DD step 16142499 load imb.: force 18.0% Step Time Lambda 16142500 322850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06107e+03 1.23352e+04 3.04454e+01 6.15408e+01 -9.10746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45077e+04 -1.53196e+04 -1.25414e+05 3.15091e+04 -9.39046e+04 Temperature Pressure (bar) Constr. rmsd 3.01400e+02 2.24184e+01 1.88874e-04 DD step 16142999 load imb.: force 23.3% Step Time Lambda 16143000 322860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15959e+03 1.24283e+04 2.94172e+01 6.55379e+01 -9.13904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52842e+04 -1.55057e+04 -1.26497e+05 3.12501e+04 -9.52474e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 -1.70731e+01 1.86467e-04 DD step 16143499 load imb.: force 19.4% Step Time Lambda 16143500 322870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02682e+03 1.21543e+04 2.56549e+01 7.60654e+01 -9.11912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48648e+04 -1.52765e+04 -1.26050e+05 3.18306e+04 -9.42190e+04 Temperature Pressure (bar) Constr. rmsd 3.04475e+02 5.85581e+01 1.96675e-04 DD step 16143999 load imb.: force 20.7% Step Time Lambda 16144000 322880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07140e+03 1.23941e+04 4.40271e+01 5.67550e+01 -9.16327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46372e+04 -1.52631e+04 -1.25967e+05 3.11573e+04 -9.48094e+04 Temperature Pressure (bar) Constr. rmsd 2.98035e+02 -7.15240e+01 2.00584e-04 DD step 16144499 load imb.: force 17.8% Step Time Lambda 16144500 322890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14709e+03 1.23563e+04 2.31690e+01 4.77520e+01 -9.08643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48466e+04 -1.53966e+04 -1.25533e+05 3.14658e+04 -9.40674e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 -2.25451e+01 1.96510e-04 DD step 16144999 load imb.: force 19.7% Step Time Lambda 16145000 322900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97663e+03 1.21622e+04 2.89095e+01 4.51104e+01 -9.15419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44909e+04 -1.50691e+04 -1.25889e+05 3.21227e+04 -9.37664e+04 Temperature Pressure (bar) Constr. rmsd 3.07270e+02 7.45770e+00 2.10883e-04 DD step 16145499 load imb.: force 20.9% Step Time Lambda 16145500 322910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37723e+03 1.21725e+04 4.15513e+01 7.01242e+01 -9.12642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49939e+04 -1.52625e+04 -1.25859e+05 3.10073e+04 -9.48518e+04 Temperature Pressure (bar) Constr. rmsd 2.96600e+02 -5.75092e+01 1.88585e-04 DD step 16145999 load imb.: force 17.3% Step Time Lambda 16146000 322920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08112e+03 1.20625e+04 2.63543e+01 4.71781e+01 -9.11718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41635e+04 -1.51667e+04 -1.25285e+05 3.18452e+04 -9.34396e+04 Temperature Pressure (bar) Constr. rmsd 3.04615e+02 -3.16785e+01 1.95068e-04 DD step 16146499 load imb.: force 22.7% Step Time Lambda 16146500 322930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04020e+03 1.24403e+04 3.62402e+01 6.54526e+01 -9.08922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46984e+04 -1.52261e+04 -1.25235e+05 3.19002e+04 -9.33343e+04 Temperature Pressure (bar) Constr. rmsd 3.05141e+02 2.63421e+01 2.13866e-04 DD step 16146999 load imb.: force 18.9% Step Time Lambda 16147000 322940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01703e+03 1.24546e+04 2.24669e+01 5.12346e+01 -9.11277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50129e+04 -1.52116e+04 -1.25807e+05 3.11431e+04 -9.46638e+04 Temperature Pressure (bar) Constr. rmsd 2.97899e+02 -1.55654e+01 1.95693e-04 DD step 16147499 load imb.: force 20.4% Step Time Lambda 16147500 322950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01901e+03 1.23533e+04 3.51229e+01 9.00085e+01 -9.14199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43095e+04 -1.53216e+04 -1.25554e+05 3.13109e+04 -9.42428e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 -5.34137e+01 1.99231e-04 DD step 16147999 load imb.: force 18.0% Step Time Lambda 16148000 322960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01315e+03 1.25241e+04 4.25154e+01 6.44522e+01 -9.09608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52270e+04 -1.54273e+04 -1.25971e+05 3.09132e+04 -9.50577e+04 Temperature Pressure (bar) Constr. rmsd 2.95699e+02 -9.94786e+00 1.86412e-04 DD step 16148499 load imb.: force 21.0% Step Time Lambda 16148500 322970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10940e+03 1.22184e+04 3.53602e+01 4.80531e+01 -9.07806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44531e+04 -1.53674e+04 -1.25190e+05 3.14606e+04 -9.37294e+04 Temperature Pressure (bar) Constr. rmsd 3.00936e+02 4.38772e+01 1.92269e-04 DD step 16148999 load imb.: force 17.7% Step Time Lambda 16149000 322980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95793e+03 1.21474e+04 4.47274e+01 4.85544e+01 -9.06265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44588e+04 -1.50457e+04 -1.24932e+05 3.18899e+04 -9.30425e+04 Temperature Pressure (bar) Constr. rmsd 3.05042e+02 3.26983e+01 2.05167e-04 DD step 16149499 load imb.: force 17.1% Step Time Lambda 16149500 322990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11490e+03 1.20964e+04 4.11554e+01 5.75172e+01 -9.08619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47367e+04 -1.53059e+04 -1.25595e+05 3.16994e+04 -9.38952e+04 Temperature Pressure (bar) Constr. rmsd 3.03220e+02 7.44642e+01 2.00361e-04 DD step 16149999 load imb.: force 19.0% Step Time Lambda 16150000 323000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00949e+03 1.19429e+04 4.25376e+01 6.46490e+01 -9.10332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41812e+04 -1.51816e+04 -1.25336e+05 3.12331e+04 -9.41033e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 -3.54433e+01 1.92269e-04 DD step 16150499 load imb.: force 21.4% Step Time Lambda 16150500 323010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99409e+03 1.20804e+04 3.36718e+01 5.39160e+01 -9.13519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41516e+04 -1.52168e+04 -1.25558e+05 3.15010e+04 -9.40572e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 1.14827e+01 2.05687e-04 DD step 16150999 load imb.: force 18.8% Step Time Lambda 16151000 323020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01616e+03 1.23785e+04 5.29908e+01 5.96377e+01 -9.12603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48886e+04 -1.52781e+04 -1.25920e+05 3.15072e+04 -9.44126e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 -4.13375e+01 1.87779e-04 DD step 16151499 load imb.: force 20.3% Step Time Lambda 16151500 323030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15964e+03 1.25188e+04 3.06664e+01 6.66520e+01 -9.09459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55892e+04 -1.53304e+04 -1.26090e+05 3.10498e+04 -9.50399e+04 Temperature Pressure (bar) Constr. rmsd 2.97006e+02 4.86945e-01 1.91151e-04 DD step 16151999 load imb.: force 16.8% Step Time Lambda 16152000 323040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01037e+03 1.20220e+04 4.24415e+01 6.49676e+01 -9.14194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43516e+04 -1.50821e+04 -1.25713e+05 3.12202e+04 -9.44931e+04 Temperature Pressure (bar) Constr. rmsd 2.98636e+02 6.71627e+01 1.89786e-04 DD step 16152499 load imb.: force 16.2% Step Time Lambda 16152500 323050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16895e+03 1.21064e+04 5.13587e+01 5.43638e+01 -9.12638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45328e+04 -1.52364e+04 -1.25652e+05 3.10635e+04 -9.45884e+04 Temperature Pressure (bar) Constr. rmsd 2.97138e+02 -3.72596e+01 1.97080e-04 DD step 16152999 load imb.: force 21.1% Step Time Lambda 16153000 323060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12648e+03 1.21481e+04 4.09578e+01 5.50158e+01 -9.13230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50703e+04 -1.53015e+04 -1.26324e+05 3.15713e+04 -9.47530e+04 Temperature Pressure (bar) Constr. rmsd 3.01995e+02 3.46079e+00 1.96016e-04 DD step 16153499 load imb.: force 20.3% Step Time Lambda 16153500 323070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99953e+03 1.22729e+04 4.11195e+01 7.08825e+01 -9.15755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50452e+04 -1.53649e+04 -1.26601e+05 3.11328e+04 -9.54684e+04 Temperature Pressure (bar) Constr. rmsd 2.97801e+02 -8.77047e+00 2.01947e-04 DD step 16153999 load imb.: force 22.0% Step Time Lambda 16154000 323080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95834e+03 1.24209e+04 3.67050e+01 7.15209e+01 -9.11251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52333e+04 -1.54009e+04 -1.26272e+05 3.16044e+04 -9.46675e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 -2.93610e+01 1.88912e-04 DD step 16154499 load imb.: force 21.3% Step Time Lambda 16154500 323090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10743e+03 1.25379e+04 4.79831e+01 6.28498e+01 -9.12617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53977e+04 -1.52630e+04 -1.26166e+05 3.12226e+04 -9.49437e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 -4.37558e+01 1.89090e-04 DD step 16154999 load imb.: force 18.0% Step Time Lambda 16155000 323100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95765e+03 1.21507e+04 3.04839e+01 4.36881e+01 -9.14642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48445e+04 -1.51885e+04 -1.26315e+05 3.11069e+04 -9.52079e+04 Temperature Pressure (bar) Constr. rmsd 2.97553e+02 6.69124e+01 1.95409e-04 DD step 16155499 load imb.: force 18.3% Step Time Lambda 16155500 323110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01857e+03 1.20663e+04 4.37714e+01 4.51544e+01 -9.13786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43565e+04 -1.50739e+04 -1.25635e+05 3.14887e+04 -9.41465e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -1.95133e+01 2.03621e-04 DD step 16155999 load imb.: force 17.6% Step Time Lambda 16156000 323120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99385e+03 1.21209e+04 3.50942e+01 7.38070e+01 -9.10387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46605e+04 -1.50590e+04 -1.25534e+05 3.14408e+04 -9.40937e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 -2.83987e+01 1.88765e-04 DD step 16156499 load imb.: force 17.9% Step Time Lambda 16156500 323130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05418e+03 1.22416e+04 2.71623e+01 5.45440e+01 -9.11445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45999e+04 -1.52497e+04 -1.25617e+05 3.09286e+04 -9.46880e+04 Temperature Pressure (bar) Constr. rmsd 2.95847e+02 1.07651e+02 1.93986e-04 DD step 16156999 load imb.: force 16.6% Step Time Lambda 16157000 323140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15716e+03 1.23604e+04 2.72206e+01 5.62716e+01 -9.08726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53863e+04 -1.54100e+04 -1.26068e+05 3.12275e+04 -9.48403e+04 Temperature Pressure (bar) Constr. rmsd 2.98707e+02 7.91597e+01 2.01410e-04 DD step 16157499 load imb.: force 21.3% Step Time Lambda 16157500 323150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16038e+03 1.22791e+04 4.34620e+01 4.73643e+01 -9.09806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48572e+04 -1.53289e+04 -1.25636e+05 3.12704e+04 -9.43658e+04 Temperature Pressure (bar) Constr. rmsd 2.99117e+02 -1.76228e+01 2.03130e-04 DD step 16157999 load imb.: force 22.4% Step Time Lambda 16158000 323160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97533e+03 1.23376e+04 1.74486e+01 7.56762e+01 -9.09518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51397e+04 -1.53170e+04 -1.26002e+05 3.11659e+04 -9.48364e+04 Temperature Pressure (bar) Constr. rmsd 2.98117e+02 -3.06829e+01 1.84010e-04 DD step 16158499 load imb.: force 18.4% Step Time Lambda 16158500 323170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23429e+03 1.21652e+04 2.38818e+01 5.04193e+01 -9.08904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49678e+04 -1.51871e+04 -1.25571e+05 3.08009e+04 -9.47705e+04 Temperature Pressure (bar) Constr. rmsd 2.94626e+02 -3.47594e+01 1.88366e-04 DD step 16158999 load imb.: force 19.7% Step Time Lambda 16159000 323180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96105e+03 1.23846e+04 2.06451e+01 6.90633e+01 -9.09860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51846e+04 -1.52688e+04 -1.26004e+05 3.16139e+04 -9.43902e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 1.30046e+01 2.05431e-04 DD step 16159499 load imb.: force 20.3% Step Time Lambda 16159500 323190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18166e+03 1.22462e+04 2.27936e+01 5.64689e+01 -9.07339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47786e+04 -1.52582e+04 -1.25264e+05 3.17633e+04 -9.35002e+04 Temperature Pressure (bar) Constr. rmsd 3.03831e+02 3.61805e+01 1.97937e-04 DD step 16159999 load imb.: force 19.3% Step Time Lambda 16160000 323200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16023e+03 1.18814e+04 2.22158e+01 4.73370e+01 -9.06226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41372e+04 -1.50250e+04 -1.24674e+05 3.14363e+04 -9.32373e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 -7.45292e+00 1.96598e-04 DD step 16160499 load imb.: force 20.0% Step Time Lambda 16160500 323210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97910e+03 1.23859e+04 2.77436e+01 6.16677e+01 -9.05659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44330e+04 -1.51515e+04 -1.24696e+05 3.08599e+04 -9.38360e+04 Temperature Pressure (bar) Constr. rmsd 2.95190e+02 4.45640e+01 1.95322e-04 DD step 16160999 load imb.: force 20.7% Step Time Lambda 16161000 323220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08229e+03 1.22117e+04 1.96213e+01 6.94534e+01 -9.05894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51153e+04 -1.52717e+04 -1.25593e+05 3.09962e+04 -9.45971e+04 Temperature Pressure (bar) Constr. rmsd 2.96494e+02 3.36242e+01 1.94613e-04 DD step 16161499 load imb.: force 20.0% Step Time Lambda 16161500 323230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84408e+03 1.25075e+04 2.28612e+01 6.23425e+01 -9.09635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50159e+04 -1.53065e+04 -1.25849e+05 3.11568e+04 -9.46923e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 -7.94648e-01 1.91392e-04 DD step 16161999 load imb.: force 21.0% Step Time Lambda 16162000 323240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10273e+03 1.23165e+04 3.58148e+01 6.40877e+01 -9.10332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51822e+04 -1.53014e+04 -1.25998e+05 3.16053e+04 -9.43924e+04 Temperature Pressure (bar) Constr. rmsd 3.02320e+02 1.04707e+01 2.05924e-04 DD step 16162499 load imb.: force 18.7% Step Time Lambda 16162500 323250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18542e+03 1.23807e+04 3.37243e+01 6.21745e+01 -9.09071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53549e+04 -1.53429e+04 -1.25943e+05 3.08493e+04 -9.50936e+04 Temperature Pressure (bar) Constr. rmsd 2.95089e+02 2.23557e+00 1.92600e-04 DD step 16162999 load imb.: force 19.4% Step Time Lambda 16163000 323260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04314e+03 1.20479e+04 3.34897e+01 7.51634e+01 -9.10085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45342e+04 -1.51800e+04 -1.25523e+05 3.14206e+04 -9.41024e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 -1.05007e+01 1.98223e-04 DD step 16163499 load imb.: force 19.0% Step Time Lambda 16163500 323270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92051e+03 1.23120e+04 2.93088e+01 6.04997e+01 -9.10095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42475e+04 -1.52676e+04 -1.25202e+05 3.16147e+04 -9.35876e+04 Temperature Pressure (bar) Constr. rmsd 3.02410e+02 -7.40476e+01 1.88576e-04 DD step 16163999 load imb.: force 22.2% Step Time Lambda 16164000 323280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04718e+03 1.23699e+04 3.40788e+01 5.18391e+01 -9.10838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44886e+04 -1.52985e+04 -1.25368e+05 3.12617e+04 -9.41062e+04 Temperature Pressure (bar) Constr. rmsd 2.99034e+02 3.58845e+00 1.91771e-04 DD step 16164499 load imb.: force 17.1% Step Time Lambda 16164500 323290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09998e+03 1.20418e+04 3.80244e+01 5.27385e+01 -9.10936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50535e+04 -1.52118e+04 -1.26127e+05 3.13219e+04 -9.48046e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 -9.94346e+00 2.03109e-04 DD step 16164999 load imb.: force 18.8% Step Time Lambda 16165000 323300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00022e+03 1.22244e+04 2.85285e+01 6.28843e+01 -9.12661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38522e+04 -1.52540e+04 -1.25056e+05 3.16297e+04 -9.34266e+04 Temperature Pressure (bar) Constr. rmsd 3.02554e+02 -1.06912e+02 1.96968e-04 DD step 16165499 load imb.: force 20.6% Step Time Lambda 16165500 323310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20266e+03 1.22119e+04 1.69534e+01 7.44489e+01 -9.06826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48317e+04 -1.52765e+04 -1.25285e+05 3.11180e+04 -9.41669e+04 Temperature Pressure (bar) Constr. rmsd 2.97659e+02 -4.93858e+01 1.87369e-04 DD step 16165999 load imb.: force 18.5% Step Time Lambda 16166000 323320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07705e+03 1.21405e+04 3.29811e+01 7.93046e+01 -9.08402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46520e+04 -1.52909e+04 -1.25453e+05 3.14906e+04 -9.39627e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 8.95195e+01 1.82693e-04 DD step 16166499 load imb.: force 17.5% Step Time Lambda 16166500 323330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11369e+03 1.21405e+04 1.87743e+01 7.42474e+01 -9.09837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40112e+04 -1.51723e+04 -1.24820e+05 3.16231e+04 -9.31969e+04 Temperature Pressure (bar) Constr. rmsd 3.02490e+02 -1.02313e+01 1.89401e-04 DD step 16166999 load imb.: force 19.7% Step Time Lambda 16167000 323340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89718e+03 1.20665e+04 3.34026e+01 3.68390e+01 -9.14406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46617e+04 -1.51226e+04 -1.26191e+05 3.15073e+04 -9.46838e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 -5.66822e+01 2.08575e-04 DD step 16167499 load imb.: force 19.3% Step Time Lambda 16167500 323350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90107e+03 1.23065e+04 2.59643e+01 7.37039e+01 -9.11257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46711e+04 -1.53216e+04 -1.25811e+05 3.16016e+04 -9.42095e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 1.50079e+01 1.96739e-04 DD step 16167999 load imb.: force 18.9% Step Time Lambda 16168000 323360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99962e+03 1.23603e+04 1.64719e+01 5.86347e+01 -9.07888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50064e+04 -1.51893e+04 -1.25549e+05 3.11356e+04 -9.44138e+04 Temperature Pressure (bar) Constr. rmsd 2.97827e+02 1.17853e+01 2.03373e-04 DD step 16168499 load imb.: force 20.4% Step Time Lambda 16168500 323370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08920e+03 1.21876e+04 1.90871e+01 7.31595e+01 -9.14274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49096e+04 -1.51041e+04 -1.26072e+05 3.15466e+04 -9.45255e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 -1.23206e+01 1.92498e-04 DD step 16168999 load imb.: force 19.9% Step Time Lambda 16169000 323380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08458e+03 1.23355e+04 2.87413e+01 4.91460e+01 -9.09815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51457e+04 -1.53720e+04 -1.26001e+05 3.20198e+04 -9.39815e+04 Temperature Pressure (bar) Constr. rmsd 3.06285e+02 1.30698e+01 2.09488e-04 DD step 16169499 load imb.: force 17.6% Step Time Lambda 16169500 323390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11632e+03 1.23325e+04 2.96830e+01 5.63160e+01 -9.06339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46163e+04 -1.53512e+04 -1.25067e+05 3.15101e+04 -9.35565e+04 Temperature Pressure (bar) Constr. rmsd 3.01409e+02 -3.72257e+01 1.97782e-04 DD step 16169999 load imb.: force 19.9% Step Time Lambda 16170000 323400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19041e+03 1.23407e+04 3.66114e+01 6.99364e+01 -9.08632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53005e+04 -1.53192e+04 -1.25845e+05 3.12622e+04 -9.45831e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 3.92213e+01 1.97575e-04 DD step 16170499 load imb.: force 19.5% Step Time Lambda 16170500 323410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01157e+03 1.22052e+04 2.82926e+01 6.78789e+01 -9.11433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52143e+04 -1.51809e+04 -1.26226e+05 3.12861e+04 -9.49396e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 8.27503e+01 1.90729e-04 DD step 16170999 load imb.: force 20.3% Step Time Lambda 16171000 323420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99525e+03 1.21362e+04 4.34709e+01 6.09238e+01 -9.04411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42980e+04 -1.51339e+04 -1.24637e+05 3.12871e+04 -9.33501e+04 Temperature Pressure (bar) Constr. rmsd 2.99276e+02 -3.25399e+00 1.94418e-04 DD step 16171499 load imb.: force 18.0% Step Time Lambda 16171500 323430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14923e+03 1.22046e+04 5.78840e+01 7.10911e+01 -9.12082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48987e+04 -1.52409e+04 -1.25865e+05 3.13278e+04 -9.45372e+04 Temperature Pressure (bar) Constr. rmsd 2.99665e+02 1.19375e+02 1.90407e-04 DD step 16171999 load imb.: force 21.4% Step Time Lambda 16172000 323440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95805e+03 1.20682e+04 2.50054e+01 7.05308e+01 -9.15195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44187e+04 -1.50864e+04 -1.25903e+05 3.13690e+04 -9.45339e+04 Temperature Pressure (bar) Constr. rmsd 3.00059e+02 -7.62124e+01 2.03397e-04 DD step 16172499 load imb.: force 18.5% Step Time Lambda 16172500 323450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96064e+03 1.22470e+04 2.39231e+01 5.56552e+01 -9.11631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50992e+04 -1.52219e+04 -1.26197e+05 3.14153e+04 -9.47817e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 -6.39169e+01 1.99212e-04 DD step 16172999 load imb.: force 16.1% Step Time Lambda 16173000 323460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24260e+03 1.23174e+04 3.06203e+01 7.45400e+01 -9.12885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54713e+04 -1.53913e+04 -1.26486e+05 3.15217e+04 -9.49640e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 4.06804e+01 1.95608e-04 DD step 16173499 load imb.: force 18.7% Step Time Lambda 16173500 323470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13416e+03 1.23331e+04 2.44840e+01 5.13542e+01 -9.10163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46466e+04 -1.52420e+04 -1.25362e+05 3.13418e+04 -9.40200e+04 Temperature Pressure (bar) Constr. rmsd 2.99800e+02 -4.12888e+01 2.02886e-04 DD step 16173999 load imb.: force 16.8% Step Time Lambda 16174000 323480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15704e+03 1.23793e+04 2.27902e+01 4.00673e+01 -9.09821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48896e+04 -1.52202e+04 -1.25493e+05 3.11835e+04 -9.43092e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 -3.34969e+01 1.97626e-04 DD step 16174499 load imb.: force 20.4% Step Time Lambda 16174500 323490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16615e+03 1.23088e+04 2.87958e+01 4.94388e+01 -9.13404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47636e+04 -1.51560e+04 -1.25707e+05 3.15298e+04 -9.41771e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 3.68502e+01 1.89560e-04 DD step 16174999 load imb.: force 17.1% Step Time Lambda 16175000 323500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15857e+03 1.21409e+04 3.51675e+01 5.88476e+01 -9.14556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54254e+04 -1.52387e+04 -1.26726e+05 3.15560e+04 -9.51702e+04 Temperature Pressure (bar) Constr. rmsd 3.01848e+02 1.16477e+02 2.06767e-04 DD step 16175499 load imb.: force 20.0% Step Time Lambda 16175500 323510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09958e+03 1.21673e+04 3.95072e+01 6.15781e+01 -9.14046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49291e+04 -1.52508e+04 -1.26217e+05 3.12765e+04 -9.49402e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 -4.96685e+01 1.88408e-04 DD step 16175999 load imb.: force 16.1% Step Time Lambda 16176000 323520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28345e+03 1.24785e+04 4.59843e+01 6.83854e+01 -9.12347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56465e+04 -1.54197e+04 -1.26425e+05 3.10658e+04 -9.53588e+04 Temperature Pressure (bar) Constr. rmsd 2.97160e+02 -2.81809e+01 2.03349e-04 DD step 16176499 load imb.: force 19.5% Step Time Lambda 16176500 323530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03200e+03 1.22666e+04 3.56668e+01 6.62624e+01 -9.12034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52365e+04 -1.52822e+04 -1.26321e+05 3.13748e+04 -9.49466e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 9.86144e+01 1.94102e-04 DD step 16176999 load imb.: force 18.3% Step Time Lambda 16177000 323540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16826e+03 1.23214e+04 3.85742e+01 6.91975e+01 -9.15651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48639e+04 -1.53090e+04 -1.26141e+05 3.14712e+04 -9.46693e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 2.61349e+01 1.86414e-04 DD step 16177499 load imb.: force 18.8% Step Time Lambda 16177500 323550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96177e+03 1.21997e+04 3.34588e+01 7.02485e+01 -9.09789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44580e+04 -1.52907e+04 -1.25462e+05 3.12158e+04 -9.42466e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 -4.72466e+01 2.09839e-04 DD step 16177999 load imb.: force 17.7% Step Time Lambda 16178000 323560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07274e+03 1.21893e+04 4.22018e+01 6.41669e+01 -9.09201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43552e+04 -1.51559e+04 -1.25063e+05 3.17528e+04 -9.33100e+04 Temperature Pressure (bar) Constr. rmsd 3.03731e+02 -3.19719e+01 2.02094e-04 DD step 16178499 load imb.: force 21.7% Step Time Lambda 16178500 323570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94950e+03 1.22772e+04 2.74597e+01 6.07235e+01 -9.13395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51693e+04 -1.53060e+04 -1.26500e+05 3.13794e+04 -9.51206e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 -1.25389e+01 1.92415e-04 DD step 16178999 load imb.: force 20.2% Step Time Lambda 16179000 323580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00021e+03 1.22479e+04 4.45822e+01 5.58357e+01 -9.11749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49482e+04 -1.52791e+04 -1.26054e+05 3.14236e+04 -9.46302e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 5.48930e+01 2.03118e-04 DD step 16179499 load imb.: force 20.0% Step Time Lambda 16179500 323590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01206e+03 1.21384e+04 3.86602e+01 5.96500e+01 -9.10091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43833e+04 -1.51620e+04 -1.25306e+05 3.14564e+04 -9.38492e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 1.13823e+02 1.92028e-04 DD step 16179999 load imb.: force 16.2% Step Time Lambda 16180000 323600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87795e+03 1.21356e+04 2.45419e+01 4.60174e+01 -9.13523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44870e+04 -1.52215e+04 -1.25977e+05 3.14434e+04 -9.45334e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 2.82868e+01 1.93115e-04 DD step 16180499 load imb.: force 19.5% Step Time Lambda 16180500 323610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86835e+03 1.21924e+04 3.13528e+01 5.52667e+01 -9.13612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45364e+04 -1.51223e+04 -1.25873e+05 3.13736e+04 -9.44990e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 5.37454e+00 2.08881e-04 DD step 16180999 load imb.: force 20.2% Step Time Lambda 16181000 323620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98334e+03 1.22439e+04 1.54850e+01 4.90049e+01 -9.11813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49115e+04 -1.53159e+04 -1.26117e+05 3.17392e+04 -9.43778e+04 Temperature Pressure (bar) Constr. rmsd 3.03601e+02 -9.42228e+00 1.95001e-04 DD step 16181499 load imb.: force 19.3% Step Time Lambda 16181500 323630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10751e+03 1.21365e+04 3.05301e+01 4.65780e+01 -9.08568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.53249e+04 -1.25695e+05 3.17540e+04 -9.39414e+04 Temperature Pressure (bar) Constr. rmsd 3.03742e+02 -1.62158e+01 1.94640e-04 DD step 16181999 load imb.: force 19.4% Step Time Lambda 16182000 323640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99633e+03 1.22291e+04 2.52460e+01 5.06771e+01 -9.09509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41526e+04 -1.53290e+04 -1.25131e+05 3.14119e+04 -9.37192e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 -2.50673e+01 1.81214e-04 DD step 16182499 load imb.: force 21.1% Step Time Lambda 16182500 323650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02993e+03 1.22502e+04 2.76943e+01 5.76218e+01 -9.13863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41074e+04 -1.51796e+04 -1.25308e+05 3.17582e+04 -9.35497e+04 Temperature Pressure (bar) Constr. rmsd 3.03783e+02 -2.95215e+00 1.96905e-04 DD step 16182999 load imb.: force 19.7% Step Time Lambda 16183000 323660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38863e+03 1.23261e+04 2.47507e+01 4.30741e+01 -9.10806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47911e+04 -1.53887e+04 -1.25478e+05 3.17333e+04 -9.37445e+04 Temperature Pressure (bar) Constr. rmsd 3.03544e+02 7.99366e+01 1.97065e-04 DD step 16183499 load imb.: force 21.0% Step Time Lambda 16183500 323670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12178e+03 1.21751e+04 1.87701e+01 6.10055e+01 -9.09379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46526e+04 -1.53657e+04 -1.25580e+05 3.15403e+04 -9.40392e+04 Temperature Pressure (bar) Constr. rmsd 3.01699e+02 1.81097e+01 1.94224e-04 DD step 16183999 load imb.: force 17.0% Step Time Lambda 16184000 323680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01143e+03 1.23113e+04 3.54009e+01 5.97421e+01 -9.08282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45405e+04 -1.53009e+04 -1.25252e+05 3.12620e+04 -9.39897e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 6.05731e+00 2.00873e-04 DD step 16184499 load imb.: force 19.4% Step Time Lambda 16184500 323690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03411e+03 1.24448e+04 3.07727e+01 9.04492e+01 -9.12174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48471e+04 -1.54125e+04 -1.25877e+05 3.08067e+04 -9.50702e+04 Temperature Pressure (bar) Constr. rmsd 2.94681e+02 9.46966e-01 1.84502e-04 DD step 16184999 load imb.: force 21.0% Step Time Lambda 16185000 323700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10544e+03 1.23589e+04 3.42753e+01 6.79830e+01 -9.15143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47323e+04 -1.53186e+04 -1.25999e+05 3.15121e+04 -9.44864e+04 Temperature Pressure (bar) Constr. rmsd 3.01429e+02 -9.42060e+00 1.85101e-04 DD step 16185499 load imb.: force 19.9% Step Time Lambda 16185500 323710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94336e+03 1.23927e+04 3.72456e+01 6.49947e+01 -9.13558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44961e+04 -1.52119e+04 -1.25625e+05 3.18726e+04 -9.37527e+04 Temperature Pressure (bar) Constr. rmsd 3.04877e+02 -8.73847e+01 1.98520e-04 DD step 16185999 load imb.: force 20.5% Step Time Lambda 16186000 323720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82137e+03 1.23079e+04 2.20449e+01 4.96751e+01 -9.13742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44255e+04 -1.51383e+04 -1.25737e+05 3.06658e+04 -9.50711e+04 Temperature Pressure (bar) Constr. rmsd 2.93333e+02 -4.79949e+01 1.84500e-04 DD step 16186499 load imb.: force 20.5% Step Time Lambda 16186500 323730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16185e+03 1.22071e+04 3.16703e+01 4.21560e+01 -9.14334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47064e+04 -1.53381e+04 -1.26035e+05 3.17184e+04 -9.43167e+04 Temperature Pressure (bar) Constr. rmsd 3.03402e+02 -4.55609e+01 1.95026e-04 DD step 16186999 load imb.: force 18.4% Step Time Lambda 16187000 323740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85440e+03 1.23256e+04 2.03846e+01 5.22419e+01 -9.11267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48269e+04 -1.52710e+04 -1.25972e+05 3.16140e+04 -9.43580e+04 Temperature Pressure (bar) Constr. rmsd 3.02403e+02 2.13318e+01 1.87705e-04 DD step 16187499 load imb.: force 18.5% Step Time Lambda 16187500 323750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93394e+03 1.21324e+04 2.66319e+01 5.28989e+01 -9.09397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50729e+04 -1.51658e+04 -1.26032e+05 3.12431e+04 -9.47894e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 -5.49132e+00 2.04207e-04 DD step 16187999 load imb.: force 18.2% Step Time Lambda 16188000 323760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10177e+03 1.24728e+04 2.36569e+01 5.69922e+01 -9.13508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59905e+04 -1.54122e+04 -1.27098e+05 3.07071e+04 -9.63913e+04 Temperature Pressure (bar) Constr. rmsd 2.93728e+02 -1.75091e+00 2.01682e-04 DD step 16188499 load imb.: force 21.1% Step Time Lambda 16188500 323770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12902e+03 1.21850e+04 1.71957e+01 8.65459e+01 -9.09795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50662e+04 -1.51577e+04 -1.25786e+05 3.11727e+04 -9.46129e+04 Temperature Pressure (bar) Constr. rmsd 2.98182e+02 5.54448e+01 2.02847e-04 DD step 16188999 load imb.: force 19.3% Step Time Lambda 16189000 323780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93653e+03 1.24557e+04 2.87741e+01 8.18038e+01 -9.11343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43824e+04 -1.52105e+04 -1.25224e+05 3.11184e+04 -9.41061e+04 Temperature Pressure (bar) Constr. rmsd 2.97663e+02 -4.95923e+01 1.89580e-04 DD step 16189499 load imb.: force 19.1% Step Time Lambda 16189500 323790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96947e+03 1.24369e+04 4.03542e+01 6.13878e+01 -9.04837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54442e+04 -1.53047e+04 -1.25724e+05 3.17901e+04 -9.39344e+04 Temperature Pressure (bar) Constr. rmsd 3.04088e+02 -2.95266e+01 2.05600e-04 DD step 16189999 load imb.: force 19.3% Step Time Lambda 16190000 323800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18910e+03 1.22205e+04 2.67647e+01 5.13745e+01 -9.08049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41942e+04 -1.51718e+04 -1.24683e+05 3.20467e+04 -9.26365e+04 Temperature Pressure (bar) Constr. rmsd 3.06543e+02 2.76601e+01 1.98859e-04 DD step 16190499 load imb.: force 20.6% Step Time Lambda 16190500 323810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11725e+03 1.23247e+04 3.00305e+01 6.32273e+01 -9.09064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49237e+04 -1.51353e+04 -1.25430e+05 3.14096e+04 -9.40205e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 1.34159e+01 1.88359e-04 DD step 16190999 load imb.: force 16.3% Step Time Lambda 16191000 323820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18768e+03 1.21936e+04 3.20104e+01 7.40484e+01 -9.12563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50213e+04 -1.53203e+04 -1.26111e+05 3.16149e+04 -9.44956e+04 Temperature Pressure (bar) Constr. rmsd 3.02412e+02 -1.02473e+01 1.98107e-04 DD step 16191499 load imb.: force 18.3% Step Time Lambda 16191500 323830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94767e+03 1.21453e+04 4.76707e+01 6.15405e+01 -9.13501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42512e+04 -1.51854e+04 -1.25585e+05 3.15661e+04 -9.40185e+04 Temperature Pressure (bar) Constr. rmsd 3.01945e+02 -4.89039e+01 1.98789e-04 DD step 16191999 load imb.: force 19.2% Step Time Lambda 16192000 323840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90577e+03 1.23419e+04 2.69361e+01 5.11452e+01 -9.13402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42940e+04 -1.52216e+04 -1.25530e+05 3.12186e+04 -9.43115e+04 Temperature Pressure (bar) Constr. rmsd 2.98621e+02 -9.79473e+01 1.99313e-04 DD step 16192499 load imb.: force 17.2% Step Time Lambda 16192500 323850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21128e+03 1.20821e+04 2.66020e+01 6.14864e+01 -9.08206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45503e+04 -1.50939e+04 -1.25083e+05 3.12536e+04 -9.38298e+04 Temperature Pressure (bar) Constr. rmsd 2.98956e+02 -5.11366e+00 2.00446e-04 DD step 16192999 load imb.: force 20.6% Step Time Lambda 16193000 323860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17546e+03 1.23009e+04 2.41333e+01 7.20538e+01 -9.12021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52001e+04 -1.51671e+04 -1.25997e+05 3.15848e+04 -9.44120e+04 Temperature Pressure (bar) Constr. rmsd 3.02124e+02 6.61374e+01 2.01544e-04 DD step 16193499 load imb.: force 20.0% Step Time Lambda 16193500 323870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94481e+03 1.22654e+04 2.41987e+01 5.28624e+01 -9.13647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49888e+04 -1.52350e+04 -1.26301e+05 3.12187e+04 -9.50825e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 -3.72832e+01 2.02525e-04 DD step 16193999 load imb.: force 20.6% Step Time Lambda 16194000 323880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08623e+03 1.21849e+04 2.61035e+01 7.03902e+01 -9.10242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44828e+04 -1.53166e+04 -1.25456e+05 3.14426e+04 -9.40134e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 2.95173e+00 1.93360e-04 DD step 16194499 load imb.: force 24.1% Step Time Lambda 16194500 323890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04072e+03 1.21502e+04 2.55926e+01 7.19163e+01 -9.11767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48769e+04 -1.52168e+04 -1.25982e+05 3.11479e+04 -9.48340e+04 Temperature Pressure (bar) Constr. rmsd 2.97945e+02 9.70104e+01 1.89433e-04 DD step 16194999 load imb.: force 21.3% Step Time Lambda 16195000 323900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22310e+03 1.23429e+04 2.11784e+01 7.68676e+01 -9.11753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46599e+04 -1.53226e+04 -1.25494e+05 3.11445e+04 -9.43492e+04 Temperature Pressure (bar) Constr. rmsd 2.97912e+02 -6.92751e+01 1.85785e-04 DD step 16195499 load imb.: force 18.9% Step Time Lambda 16195500 323910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27635e+03 1.24399e+04 3.32225e+01 5.43893e+01 -9.18638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54822e+04 -1.54827e+04 -1.27025e+05 3.10265e+04 -9.59983e+04 Temperature Pressure (bar) Constr. rmsd 2.96783e+02 -1.18550e+02 1.90682e-04 DD step 16195999 load imb.: force 19.0% Step Time Lambda 16196000 323920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03938e+03 1.22902e+04 2.97400e+01 4.21057e+01 -9.14986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46626e+04 -1.52549e+04 -1.26015e+05 3.12658e+04 -9.47487e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 5.11211e+01 1.93978e-04 DD step 16196499 load imb.: force 20.2% Step Time Lambda 16196500 323930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02460e+03 1.23902e+04 2.64505e+01 6.77574e+01 -9.11694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42113e+04 -1.53026e+04 -1.25174e+05 3.14372e+04 -9.37371e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 1.81034e+01 1.93848e-04 DD step 16196999 load imb.: force 19.0% Step Time Lambda 16197000 323940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91188e+03 1.22386e+04 3.77421e+01 8.40306e+01 -9.07889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48849e+04 -1.52952e+04 -1.25697e+05 3.16734e+04 -9.40234e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 1.18350e+02 2.01116e-04 DD step 16197499 load imb.: force 21.9% Step Time Lambda 16197500 323950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25742e+03 1.22005e+04 2.25222e+01 6.15743e+01 -9.10695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45344e+04 -1.53437e+04 -1.25406e+05 3.10246e+04 -9.43810e+04 Temperature Pressure (bar) Constr. rmsd 2.96765e+02 4.71053e+01 1.93833e-04 DD step 16197999 load imb.: force 18.8% Step Time Lambda 16198000 323960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01675e+03 1.21648e+04 4.10328e+01 6.44488e+01 -9.08477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46740e+04 -1.51330e+04 -1.25368e+05 3.16309e+04 -9.37368e+04 Temperature Pressure (bar) Constr. rmsd 3.02565e+02 -1.49066e+01 1.91724e-04 DD step 16198499 load imb.: force 17.7% Step Time Lambda 16198500 323970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96552e+03 1.23017e+04 3.99199e+01 6.76004e+01 -9.07467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51626e+04 -1.53703e+04 -1.25905e+05 3.13723e+04 -9.45325e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 8.56238e+01 1.98626e-04 DD step 16198999 load imb.: force 19.1% Step Time Lambda 16199000 323980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92794e+03 1.20933e+04 3.16559e+01 4.72320e+01 -9.07485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51561e+04 -1.51328e+04 -1.25937e+05 3.12501e+04 -9.46871e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 3.88307e+01 1.92186e-04 DD step 16199499 load imb.: force 18.4% Step Time Lambda 16199500 323990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16757e+03 1.24720e+04 1.76592e+01 5.50743e+01 -9.06604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53324e+04 -1.54127e+04 -1.25693e+05 3.12158e+04 -9.44776e+04 Temperature Pressure (bar) Constr. rmsd 2.98594e+02 1.20360e+02 2.01446e-04 DD step 16199999 load imb.: force 21.2% Step Time Lambda 16200000 324000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05652e+03 1.23494e+04 3.38596e+01 7.03574e+01 -9.08882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49847e+04 -1.52593e+04 -1.25622e+05 3.16253e+04 -9.39968e+04 Temperature Pressure (bar) Constr. rmsd 3.02511e+02 2.20165e+01 1.97507e-04 DD step 16200499 load imb.: force 19.9% Step Time Lambda 16200500 324010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82237e+03 1.23281e+04 3.04882e+01 4.34380e+01 -9.04940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42167e+04 -1.51090e+04 -1.24595e+05 3.14229e+04 -9.31724e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 1.99994e+00 1.93533e-04 DD step 16200999 load imb.: force 18.1% Step Time Lambda 16201000 324020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10164e+03 1.25461e+04 3.58909e+01 7.33604e+01 -9.07800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53208e+04 -1.53109e+04 -1.25655e+05 3.08698e+04 -9.47848e+04 Temperature Pressure (bar) Constr. rmsd 2.95285e+02 3.75764e+01 1.85675e-04 DD step 16201499 load imb.: force 21.6% Step Time Lambda 16201500 324030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11570e+03 1.22809e+04 3.18917e+01 6.01979e+01 -9.08003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51932e+04 -1.52324e+04 -1.25737e+05 3.13818e+04 -9.43553e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 6.48350e+01 1.95606e-04 DD step 16201999 load imb.: force 18.1% Step Time Lambda 16202000 324040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15983e+03 1.23104e+04 2.00578e+01 7.19551e+01 -9.08587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51528e+04 -1.53182e+04 -1.25767e+05 3.15128e+04 -9.42547e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 -1.03057e+00 1.97672e-04 DD step 16202499 load imb.: force 19.9% Step Time Lambda 16202500 324050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82063e+03 1.22276e+04 3.75181e+01 5.38804e+01 -9.11232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46895e+04 -1.51438e+04 -1.25817e+05 3.17941e+04 -9.40228e+04 Temperature Pressure (bar) Constr. rmsd 3.04126e+02 -4.46828e+01 2.03096e-04 DD step 16202999 load imb.: force 20.4% Step Time Lambda 16203000 324060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76221e+03 1.22975e+04 2.39374e+01 4.97737e+01 -9.09548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47449e+04 -1.51265e+04 -1.25693e+05 3.13441e+04 -9.43487e+04 Temperature Pressure (bar) Constr. rmsd 2.99822e+02 1.71728e+01 1.98813e-04 DD step 16203499 load imb.: force 20.0% Step Time Lambda 16203500 324070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24626e+03 1.22572e+04 2.98800e+01 6.05066e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45538e+04 -1.53600e+04 -1.25536e+05 3.14829e+04 -9.40535e+04 Temperature Pressure (bar) Constr. rmsd 3.01150e+02 -1.26690e+01 1.95288e-04 DD step 16203999 load imb.: force 24.6% Step Time Lambda 16204000 324080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92409e+03 1.23159e+04 2.94693e+01 5.64435e+01 -9.07481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53766e+04 -1.51753e+04 -1.25974e+05 3.14567e+04 -9.45174e+04 Temperature Pressure (bar) Constr. rmsd 3.00898e+02 -4.11580e+01 2.00916e-04 DD step 16204499 load imb.: force 19.4% Step Time Lambda 16204500 324090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05486e+03 1.23244e+04 3.02105e+01 6.36197e+01 -9.15962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43259e+04 -1.52895e+04 -1.25738e+05 3.16406e+04 -9.40978e+04 Temperature Pressure (bar) Constr. rmsd 3.02658e+02 -3.60124e+01 1.98176e-04 DD step 16204999 load imb.: force 18.3% Step Time Lambda 16205000 324100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17191e+03 1.21804e+04 2.99900e+01 8.14064e+01 -9.14901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51941e+04 -1.52192e+04 -1.26440e+05 3.14241e+04 -9.50156e+04 Temperature Pressure (bar) Constr. rmsd 3.00587e+02 -2.89947e+01 1.96428e-04 DD step 16205499 load imb.: force 20.6% Step Time Lambda 16205500 324110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12386e+03 1.22155e+04 2.29197e+01 7.39976e+01 -9.15136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48853e+04 -1.51570e+04 -1.26120e+05 3.11096e+04 -9.50100e+04 Temperature Pressure (bar) Constr. rmsd 2.97578e+02 2.33732e+01 2.04840e-04 DD step 16205999 load imb.: force 17.6% Step Time Lambda 16206000 324120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12523e+03 1.23673e+04 2.57380e+01 5.62478e+01 -9.08926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46304e+04 -1.52831e+04 -1.25232e+05 3.13064e+04 -9.39251e+04 Temperature Pressure (bar) Constr. rmsd 2.99461e+02 -1.70902e+01 1.89144e-04 DD step 16206499 load imb.: force 18.7% Step Time Lambda 16206500 324130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94687e+03 1.21116e+04 2.76195e+01 5.17922e+01 -9.13446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40714e+04 -1.50396e+04 -1.25318e+05 3.15207e+04 -9.37969e+04 Temperature Pressure (bar) Constr. rmsd 3.01511e+02 -7.42203e+01 2.00558e-04 DD step 16206999 load imb.: force 19.2% Step Time Lambda 16207000 324140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05693e+03 1.22167e+04 4.05109e+01 4.84181e+01 -9.12861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39077e+04 -1.51770e+04 -1.25008e+05 3.13298e+04 -9.36784e+04 Temperature Pressure (bar) Constr. rmsd 2.99685e+02 -1.07974e+02 2.03928e-04 DD step 16207499 load imb.: force 17.1% Step Time Lambda 16207500 324150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94328e+03 1.23200e+04 2.24821e+01 6.18173e+01 -9.09328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42923e+04 -1.51192e+04 -1.24997e+05 3.12257e+04 -9.37711e+04 Temperature Pressure (bar) Constr. rmsd 2.98689e+02 -7.53113e+01 1.86727e-04 DD step 16207999 load imb.: force 22.8% Step Time Lambda 16208000 324160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08920e+03 1.24666e+04 1.60505e+01 8.34482e+01 -9.07748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50493e+04 -1.53769e+04 -1.25546e+05 3.18073e+04 -9.37384e+04 Temperature Pressure (bar) Constr. rmsd 3.04252e+02 2.99391e+00 1.95371e-04 DD step 16208499 load imb.: force 19.6% Step Time Lambda 16208500 324170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97464e+03 1.22695e+04 3.68300e+01 8.65737e+01 -9.04619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53512e+04 -1.52589e+04 -1.25704e+05 3.11094e+04 -9.45950e+04 Temperature Pressure (bar) Constr. rmsd 2.97576e+02 5.01494e+01 1.97544e-04 DD step 16208999 load imb.: force 17.3% Step Time Lambda 16209000 324180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16864e+03 1.22892e+04 2.71884e+01 5.79279e+01 -9.12123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45454e+04 -1.53326e+04 -1.25547e+05 3.09403e+04 -9.46071e+04 Temperature Pressure (bar) Constr. rmsd 2.95959e+02 -2.87959e+01 1.79637e-04 DD step 16209499 load imb.: force 18.6% Step Time Lambda 16209500 324190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05391e+03 1.23304e+04 2.30557e+01 5.72533e+01 -9.10242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51445e+04 -1.51623e+04 -1.25866e+05 3.14904e+04 -9.43761e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 -2.34269e+01 2.02849e-04 DD step 16209999 load imb.: force 18.7% Step Time Lambda 16210000 324200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95318e+03 1.21996e+04 3.01205e+01 5.59676e+01 -9.08824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45409e+04 -1.51414e+04 -1.25326e+05 3.13268e+04 -9.39990e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 1.29516e+01 1.97113e-04 DD step 16210499 load imb.: force 19.1% Step Time Lambda 16210500 324210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98983e+03 1.25173e+04 4.16989e+01 5.28486e+01 -9.10315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54274e+04 -1.53559e+04 -1.26213e+05 3.10440e+04 -9.51691e+04 Temperature Pressure (bar) Constr. rmsd 2.96951e+02 -4.44540e+00 2.05094e-04 DD step 16210999 load imb.: force 21.6% Step Time Lambda 16211000 324220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90810e+03 1.23363e+04 2.91852e+01 4.89559e+01 -9.12798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44317e+04 -1.51676e+04 -1.25557e+05 3.12291e+04 -9.43276e+04 Temperature Pressure (bar) Constr. rmsd 2.98721e+02 4.80492e+01 1.95135e-04 DD step 16211499 load imb.: force 19.9% Step Time Lambda 16211500 324230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95154e+03 1.21900e+04 1.65222e+01 4.92335e+01 -9.13643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43962e+04 -1.52054e+04 -1.25759e+05 3.16286e+04 -9.41300e+04 Temperature Pressure (bar) Constr. rmsd 3.02543e+02 3.48028e+01 1.91304e-04 DD step 16211999 load imb.: force 20.2% Step Time Lambda 16212000 324240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01163e+03 1.23418e+04 2.36484e+01 5.33893e+01 -9.04899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51921e+04 -1.53020e+04 -1.25553e+05 3.10935e+04 -9.44600e+04 Temperature Pressure (bar) Constr. rmsd 2.97425e+02 3.78920e+01 1.83180e-04 DD step 16212499 load imb.: force 18.1% Step Time Lambda 16212500 324250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95773e+03 1.25106e+04 1.96330e+01 6.74457e+01 -9.13198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49321e+04 -1.52515e+04 -1.25948e+05 3.11230e+04 -9.48250e+04 Temperature Pressure (bar) Constr. rmsd 2.97706e+02 -2.69745e+01 1.91997e-04 DD step 16212999 load imb.: force 18.9% Step Time Lambda 16213000 324260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00460e+03 1.22272e+04 1.95302e+01 5.65078e+01 -9.11155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52226e+04 -1.52764e+04 -1.26307e+05 3.12441e+04 -9.50626e+04 Temperature Pressure (bar) Constr. rmsd 2.98865e+02 7.47513e+01 1.83825e-04 DD step 16213499 load imb.: force 18.8% Step Time Lambda 16213500 324270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14966e+03 1.24619e+04 3.47851e+01 5.09065e+01 -9.11708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51850e+04 -1.54667e+04 -1.26125e+05 3.11257e+04 -9.49995e+04 Temperature Pressure (bar) Constr. rmsd 2.97732e+02 5.19549e+01 2.03145e-04 DD step 16213999 load imb.: force 22.4% Step Time Lambda 16214000 324280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89603e+03 1.23336e+04 2.11394e+01 4.53783e+01 -9.19283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48128e+04 -1.51408e+04 -1.26586e+05 3.15777e+04 -9.50081e+04 Temperature Pressure (bar) Constr. rmsd 3.02056e+02 -4.51380e+01 2.01837e-04 DD step 16214499 load imb.: force 19.3% Step Time Lambda 16214500 324290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09986e+03 1.21463e+04 3.19266e+01 6.76889e+01 -9.13127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46634e+04 -1.52317e+04 -1.25862e+05 3.13909e+04 -9.44712e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 -2.31335e+01 1.94584e-04 DD step 16214999 load imb.: force 22.2% Step Time Lambda 16215000 324300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90321e+03 1.22288e+04 2.70828e+01 4.61829e+01 -9.17101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45372e+04 -1.51878e+04 -1.26230e+05 3.11762e+04 -9.50536e+04 Temperature Pressure (bar) Constr. rmsd 2.98215e+02 -9.14930e+01 1.88704e-04 DD step 16215499 load imb.: force 15.3% Step Time Lambda 16215500 324310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19269e+03 1.21153e+04 3.94565e+01 4.61714e+01 -9.11151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50164e+04 -1.53680e+04 -1.26106e+05 3.18507e+04 -9.42552e+04 Temperature Pressure (bar) Constr. rmsd 3.04668e+02 6.09990e+00 2.00594e-04 DD step 16215999 load imb.: force 18.3% Step Time Lambda 16216000 324320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14178e+03 1.20854e+04 2.59709e+01 3.99203e+01 -9.12244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42739e+04 -1.51185e+04 -1.25324e+05 3.10564e+04 -9.42674e+04 Temperature Pressure (bar) Constr. rmsd 2.97070e+02 7.51832e+00 1.96065e-04 DD step 16216499 load imb.: force 18.3% Step Time Lambda 16216500 324330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07110e+03 1.23742e+04 3.13496e+01 7.42066e+01 -9.05225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55040e+04 -1.53909e+04 -1.25867e+05 3.15603e+04 -9.43063e+04 Temperature Pressure (bar) Constr. rmsd 3.01889e+02 3.24605e+01 1.86292e-04 DD step 16216999 load imb.: force 20.0% Step Time Lambda 16217000 324340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20585e+03 1.21530e+04 5.62770e+01 4.03072e+01 -9.17578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46509e+04 -1.53126e+04 -1.26266e+05 3.15940e+04 -9.46718e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 -3.53783e+01 1.86824e-04 DD step 16217499 load imb.: force 22.8% Step Time Lambda 16217500 324350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16941e+03 1.22399e+04 3.79660e+01 6.52130e+01 -9.15424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45792e+04 -1.52409e+04 -1.25850e+05 3.17390e+04 -9.41110e+04 Temperature Pressure (bar) Constr. rmsd 3.03599e+02 -1.23514e+01 1.99758e-04 DD step 16217999 load imb.: force 22.0% Step Time Lambda 16218000 324360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15628e+03 1.22324e+04 1.66615e+01 4.75989e+01 -9.10052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46823e+04 -1.52698e+04 -1.25504e+05 3.13284e+04 -9.41760e+04 Temperature Pressure (bar) Constr. rmsd 2.99672e+02 7.17033e+01 1.90651e-04 DD step 16218499 load imb.: force 18.0% Step Time Lambda 16218500 324370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10630e+03 1.22146e+04 2.47034e+01 6.11354e+01 -9.13480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48861e+04 -1.52579e+04 -1.26085e+05 3.17749e+04 -9.43103e+04 Temperature Pressure (bar) Constr. rmsd 3.03942e+02 -5.75829e+00 1.94829e-04 DD step 16218999 load imb.: force 19.3% Step Time Lambda 16219000 324380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04418e+03 1.21698e+04 3.24042e+01 4.04044e+01 -9.11712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43255e+04 -1.51507e+04 -1.25361e+05 3.14389e+04 -9.39217e+04 Temperature Pressure (bar) Constr. rmsd 3.00728e+02 -5.88367e+00 1.95334e-04 DD step 16219499 load imb.: force 18.2% Step Time Lambda 16219500 324390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01969e+03 1.21834e+04 4.85122e+01 7.54354e+01 -9.11813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46805e+04 -1.50718e+04 -1.25607e+05 3.12434e+04 -9.43631e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 7.25739e+01 2.00158e-04 DD step 16219999 load imb.: force 20.4% Step Time Lambda 16220000 324400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07318e+03 1.23467e+04 3.23416e+01 4.96823e+01 -9.08851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48220e+04 -1.52589e+04 -1.25464e+05 3.15224e+04 -9.39418e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 -6.58771e+01 1.89670e-04 DD step 16220499 load imb.: force 22.3% Step Time Lambda 16220500 324410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18994e+03 1.23412e+04 3.15805e+01 5.35381e+01 -9.07996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51520e+04 -1.52693e+04 -1.25605e+05 3.12563e+04 -9.43483e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 2.35035e+01 1.85806e-04 DD step 16220999 load imb.: force 18.5% Step Time Lambda 16221000 324420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97516e+03 1.24781e+04 5.38846e+01 5.63907e+01 -9.02558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52108e+04 -1.53690e+04 -1.25272e+05 3.16159e+04 -9.36561e+04 Temperature Pressure (bar) Constr. rmsd 3.02422e+02 5.57025e+00 2.02206e-04 DD step 16221499 load imb.: force 22.0% Step Time Lambda 16221500 324430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16728e+03 1.21967e+04 1.95582e+01 5.46216e+01 -9.10739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49941e+04 -1.52752e+04 -1.25905e+05 3.12957e+04 -9.46093e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 8.94593e+01 1.96782e-04 DD step 16221999 load imb.: force 21.0% Step Time Lambda 16222000 324440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95873e+03 1.21306e+04 4.78055e+01 6.89907e+01 -9.15901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49446e+04 -1.52024e+04 -1.26531e+05 3.13061e+04 -9.52249e+04 Temperature Pressure (bar) Constr. rmsd 2.99458e+02 -6.46087e+01 1.89633e-04 DD step 16222499 load imb.: force 21.7% Step Time Lambda 16222500 324450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05593e+03 1.24934e+04 4.57299e+01 4.74510e+01 -9.18324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50990e+04 -1.54808e+04 -1.26770e+05 3.12546e+04 -9.55151e+04 Temperature Pressure (bar) Constr. rmsd 2.98966e+02 1.68155e+01 1.95439e-04 DD step 16222999 load imb.: force 19.0% Step Time Lambda 16223000 324460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07316e+03 1.24634e+04 3.49533e+01 5.49562e+01 -9.07065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46589e+04 -1.52034e+04 -1.24942e+05 3.11780e+04 -9.37644e+04 Temperature Pressure (bar) Constr. rmsd 2.98233e+02 1.32377e+01 2.09084e-04 DD step 16223499 load imb.: force 18.8% Step Time Lambda 16223500 324470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14181e+03 1.22903e+04 4.03756e+01 6.95738e+01 -9.13238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43704e+04 -1.51119e+04 -1.25264e+05 3.07929e+04 -9.44712e+04 Temperature Pressure (bar) Constr. rmsd 2.94549e+02 -9.95553e+01 1.94551e-04 DD step 16223999 load imb.: force 22.9% Step Time Lambda 16224000 324480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16357e+03 1.22534e+04 2.47788e+01 5.32403e+01 -9.13521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47478e+04 -1.51753e+04 -1.25780e+05 3.14530e+04 -9.43271e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 9.07471e-01 1.90567e-04 Writing checkpoint, step 16224165 at Fri Nov 28 00:32:35 2014 DD step 16224499 load imb.: force 18.6% Step Time Lambda 16224500 324490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04312e+03 1.23320e+04 2.36453e+01 5.81952e+01 -9.07726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48108e+04 -1.51163e+04 -1.25243e+05 3.13072e+04 -9.39356e+04 Temperature Pressure (bar) Constr. rmsd 2.99468e+02 1.81494e+01 1.94539e-04 DD step 16224999 load imb.: force 22.1% Step Time Lambda 16225000 324500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95766e+03 1.22014e+04 1.40745e+01 5.18420e+01 -9.06420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47861e+04 -1.51956e+04 -1.25399e+05 3.11525e+04 -9.42461e+04 Temperature Pressure (bar) Constr. rmsd 2.97989e+02 -2.45524e+01 1.92466e-04 DD step 16225499 load imb.: force 19.1% Step Time Lambda 16225500 324510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99127e+03 1.21429e+04 3.06435e+01 5.32566e+01 -9.06327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47852e+04 -1.52599e+04 -1.25460e+05 3.13052e+04 -9.41544e+04 Temperature Pressure (bar) Constr. rmsd 2.99450e+02 8.36855e+01 1.94098e-04 DD step 16225999 load imb.: force 20.4% Step Time Lambda 16226000 324520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01611e+03 1.21190e+04 2.57926e+01 6.19811e+01 -9.05480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57749e+04 -1.52560e+04 -1.26356e+05 3.14694e+04 -9.48867e+04 Temperature Pressure (bar) Constr. rmsd 3.01020e+02 -1.18155e+01 1.97201e-04 DD step 16226499 load imb.: force 21.6% Step Time Lambda 16226500 324530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04914e+03 1.21492e+04 1.80676e+01 5.23967e+01 -9.15614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47026e+04 -1.52334e+04 -1.26229e+05 3.18613e+04 -9.43672e+04 Temperature Pressure (bar) Constr. rmsd 3.04769e+02 7.44154e+01 2.09518e-04 DD step 16226999 load imb.: force 15.7% Step Time Lambda 16227000 324540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20876e+03 1.23383e+04 2.73706e+01 5.47733e+01 -9.08927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48799e+04 -1.53520e+04 -1.25495e+05 3.12638e+04 -9.42317e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 3.80406e+01 1.85267e-04 DD step 16227499 load imb.: force 16.3% Step Time Lambda 16227500 324550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06401e+03 1.21755e+04 2.75446e+01 9.42671e+01 -9.10263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48394e+04 -1.51940e+04 -1.25698e+05 3.11206e+04 -9.45778e+04 Temperature Pressure (bar) Constr. rmsd 2.97684e+02 6.46020e+01 1.96006e-04 DD step 16227999 load imb.: force 17.9% Step Time Lambda 16228000 324560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05795e+03 1.23426e+04 3.00885e+01 5.31700e+01 -9.14105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48234e+04 -1.53709e+04 -1.26121e+05 3.17216e+04 -9.43994e+04 Temperature Pressure (bar) Constr. rmsd 3.03433e+02 3.21165e+01 2.01782e-04 DD step 16228499 load imb.: force 20.9% Step Time Lambda 16228500 324570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95590e+03 1.22319e+04 2.01568e+01 6.25690e+01 -9.08742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46064e+04 -1.52020e+04 -1.25412e+05 3.12837e+04 -9.41283e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 1.09381e+02 1.93915e-04 DD step 16228999 load imb.: force 19.4% Step Time Lambda 16229000 324580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78742e+03 1.19434e+04 2.93665e+01 9.44230e+01 -9.10799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42408e+04 -1.51968e+04 -1.25663e+05 3.13289e+04 -9.43341e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 9.42576e+00 1.86434e-04 DD step 16229499 load imb.: force 18.8% Step Time Lambda 16229500 324590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03574e+03 1.21729e+04 2.51293e+01 7.05711e+01 -9.04638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53042e+04 -1.52788e+04 -1.25742e+05 3.14084e+04 -9.43340e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 9.41867e+01 1.91832e-04 DD step 16229999 load imb.: force 18.5% Step Time Lambda 16230000 324600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13745e+03 1.20843e+04 4.38962e+01 5.99266e+01 -9.06377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48417e+04 -1.52912e+04 -1.25445e+05 3.11045e+04 -9.43405e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 6.38013e+01 1.92453e-04 DD step 16230499 load imb.: force 17.2% Step Time Lambda 16230500 324610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17924e+03 1.23183e+04 2.22934e+01 4.43735e+01 -9.11175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50831e+04 -1.53050e+04 -1.25941e+05 3.13499e+04 -9.45915e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 -7.06204e+01 1.90223e-04 DD step 16230999 load imb.: force 21.1% Step Time Lambda 16231000 324620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05614e+03 1.21711e+04 2.21133e+01 8.21888e+01 -9.14718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46334e+04 -1.51893e+04 -1.25963e+05 3.16033e+04 -9.43597e+04 Temperature Pressure (bar) Constr. rmsd 3.02301e+02 -1.57917e+01 1.84126e-04 DD step 16231499 load imb.: force 19.7% Step Time Lambda 16231500 324630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96106e+03 1.22677e+04 2.51985e+01 6.92672e+01 -9.13600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47905e+04 -1.53142e+04 -1.26141e+05 3.17957e+04 -9.43457e+04 Temperature Pressure (bar) Constr. rmsd 3.04142e+02 -4.87256e+01 1.99204e-04 DD step 16231999 load imb.: force 21.0% Step Time Lambda 16232000 324640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01474e+03 1.23367e+04 2.48540e+01 7.23772e+01 -9.09389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55740e+04 -1.52884e+04 -1.26353e+05 3.09443e+04 -9.54083e+04 Temperature Pressure (bar) Constr. rmsd 2.95997e+02 5.94025e+01 1.80128e-04 DD step 16232499 load imb.: force 18.8% Step Time Lambda 16232500 324650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87964e+03 1.23714e+04 2.64674e+01 4.82073e+01 -9.09398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49423e+04 -1.52643e+04 -1.25821e+05 3.14341e+04 -9.43866e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 3.40861e+01 1.98130e-04 DD step 16232999 load imb.: force 18.8% Step Time Lambda 16233000 324660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12454e+03 1.24452e+04 2.23565e+01 5.47206e+01 -9.17030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49258e+04 -1.52249e+04 -1.26207e+05 3.13104e+04 -9.48965e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 3.26509e+01 1.94669e-04 DD step 16233499 load imb.: force 22.2% Step Time Lambda 16233500 324670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13343e+03 1.21401e+04 1.48093e+01 5.46655e+01 -9.11203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44785e+04 -1.52390e+04 -1.25495e+05 3.14916e+04 -9.40032e+04 Temperature Pressure (bar) Constr. rmsd 3.01233e+02 -7.60299e+01 1.86806e-04 DD step 16233999 load imb.: force 20.5% Step Time Lambda 16234000 324680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22587e+03 1.23605e+04 2.38988e+01 4.77398e+01 -9.08119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54606e+04 -1.54028e+04 -1.26017e+05 3.14580e+04 -9.45594e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 9.22709e+01 2.03945e-04 DD step 16234499 load imb.: force 19.7% Step Time Lambda 16234500 324690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08076e+03 1.23416e+04 2.43011e+01 5.26171e+01 -9.10519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47341e+04 -1.52420e+04 -1.25529e+05 3.10561e+04 -9.44726e+04 Temperature Pressure (bar) Constr. rmsd 2.97067e+02 4.07754e+00 2.00303e-04 DD step 16234999 load imb.: force 19.8% Step Time Lambda 16235000 324700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12477e+03 1.22500e+04 3.53255e+01 6.38644e+01 -9.10314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50692e+04 -1.52819e+04 -1.25908e+05 3.11426e+04 -9.47660e+04 Temperature Pressure (bar) Constr. rmsd 2.97894e+02 -3.32292e+01 1.97646e-04 DD step 16235499 load imb.: force 18.9% Step Time Lambda 16235500 324710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17738e+03 1.23425e+04 2.43223e+01 5.73122e+01 -9.12213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52731e+04 -1.53605e+04 -1.26253e+05 3.15157e+04 -9.47376e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 2.75800e+01 1.96814e-04 DD step 16235999 load imb.: force 17.6% Step Time Lambda 16236000 324720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23972e+03 1.20762e+04 3.85178e+01 4.79554e+01 -9.12926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48776e+04 -1.51593e+04 -1.25927e+05 3.16822e+04 -9.42450e+04 Temperature Pressure (bar) Constr. rmsd 3.03055e+02 4.38463e+01 1.96424e-04 DD step 16236499 load imb.: force 16.8% Step Time Lambda 16236500 324730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86521e+03 1.24043e+04 3.25161e+01 5.34275e+01 -9.08420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52739e+04 -1.53238e+04 -1.26084e+05 3.08891e+04 -9.51950e+04 Temperature Pressure (bar) Constr. rmsd 2.95470e+02 -4.63458e+01 1.91403e-04 DD step 16236999 load imb.: force 17.7% Step Time Lambda 16237000 324740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06602e+03 1.22662e+04 1.71919e+01 7.74099e+01 -9.13528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48152e+04 -1.52845e+04 -1.26026e+05 3.15355e+04 -9.44901e+04 Temperature Pressure (bar) Constr. rmsd 3.01653e+02 -4.16069e+01 1.82935e-04 DD step 16237499 load imb.: force 17.8% Step Time Lambda 16237500 324750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30323e+03 1.22694e+04 3.43544e+01 6.28628e+01 -9.09300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47225e+04 -1.52576e+04 -1.25240e+05 3.12144e+04 -9.40258e+04 Temperature Pressure (bar) Constr. rmsd 2.98581e+02 2.29690e+00 2.00664e-04 DD step 16237999 load imb.: force 18.8% Step Time Lambda 16238000 324760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91071e+03 1.20626e+04 1.74715e+01 7.53251e+01 -9.16007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41289e+04 -1.51885e+04 -1.25852e+05 3.15590e+04 -9.42931e+04 Temperature Pressure (bar) Constr. rmsd 3.01877e+02 -1.89440e+01 1.92209e-04 DD step 16238499 load imb.: force 18.3% Step Time Lambda 16238500 324770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18535e+03 1.22117e+04 1.89784e+01 6.55502e+01 -9.14450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41951e+04 -1.51901e+04 -1.25349e+05 3.15163e+04 -9.38323e+04 Temperature Pressure (bar) Constr. rmsd 3.01469e+02 -7.84415e+01 1.99175e-04 DD step 16238999 load imb.: force 20.4% Step Time Lambda 16239000 324780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07617e+03 1.21412e+04 1.92472e+01 5.45638e+01 -9.10425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46581e+04 -1.52479e+04 -1.25657e+05 3.17326e+04 -9.39246e+04 Temperature Pressure (bar) Constr. rmsd 3.03538e+02 -5.25606e+01 1.97218e-04 DD step 16239499 load imb.: force 19.0% Step Time Lambda 16239500 324790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90895e+03 1.22304e+04 2.71820e+01 6.35870e+01 -9.11792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49681e+04 -1.52772e+04 -1.26195e+05 3.15267e+04 -9.46678e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 2.08326e+01 1.99378e-04 DD step 16239999 load imb.: force 18.2% Step Time Lambda 16240000 324800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29193e+03 1.21980e+04 2.57483e+01 6.25046e+01 -9.11063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45054e+04 -1.51562e+04 -1.25190e+05 3.13080e+04 -9.38819e+04 Temperature Pressure (bar) Constr. rmsd 2.99476e+02 6.13888e+01 1.94525e-04 DD step 16240499 load imb.: force 19.3% Step Time Lambda 16240500 324810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95476e+03 1.23359e+04 3.92834e+01 8.88213e+01 -9.11535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51323e+04 -1.54789e+04 -1.26346e+05 3.14246e+04 -9.49213e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 -3.97630e+01 1.91899e-04 DD step 16240999 load imb.: force 19.3% Step Time Lambda 16241000 324820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98666e+03 1.21892e+04 3.64536e+01 7.52171e+01 -9.14746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53638e+04 -1.52898e+04 -1.26841e+05 3.11538e+04 -9.56869e+04 Temperature Pressure (bar) Constr. rmsd 2.98001e+02 -1.10976e+01 2.06385e-04 DD step 16241499 load imb.: force 19.7% Step Time Lambda 16241500 324830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15218e+03 1.22267e+04 2.67842e+01 6.56247e+01 -9.07697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49923e+04 -1.54140e+04 -1.25705e+05 3.15474e+04 -9.41573e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 -1.03755e+01 2.06026e-04 DD step 16241999 load imb.: force 18.0% Step Time Lambda 16242000 324840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98375e+03 1.23246e+04 1.89143e+01 6.66940e+01 -9.09428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53785e+04 -1.52659e+04 -1.26193e+05 3.12015e+04 -9.49917e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 -2.04535e+01 1.89795e-04 DD step 16242499 load imb.: force 18.1% Step Time Lambda 16242500 324850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32337e+03 1.23985e+04 1.90195e+01 8.91168e+01 -9.15867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58141e+04 -1.53516e+04 -1.26922e+05 3.16878e+04 -9.52346e+04 Temperature Pressure (bar) Constr. rmsd 3.03109e+02 3.11331e+01 1.89605e-04 DD step 16242999 load imb.: force 18.5% Step Time Lambda 16243000 324860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42845e+03 1.23385e+04 3.33698e+01 5.55206e+01 -9.17069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50289e+04 -1.54344e+04 -1.26314e+05 3.08939e+04 -9.54205e+04 Temperature Pressure (bar) Constr. rmsd 2.95515e+02 5.58223e+01 1.94235e-04 DD step 16243499 load imb.: force 18.9% Step Time Lambda 16243500 324870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02164e+03 1.23053e+04 3.43551e+01 4.42077e+01 -9.12405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51134e+04 -1.53100e+04 -1.26258e+05 3.11657e+04 -9.50926e+04 Temperature Pressure (bar) Constr. rmsd 2.98115e+02 1.34068e+01 2.02866e-04 DD step 16243999 load imb.: force 18.7% Step Time Lambda 16244000 324880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22181e+03 1.22613e+04 2.14240e+01 5.64992e+01 -9.07557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50593e+04 -1.53149e+04 -1.25569e+05 3.14085e+04 -9.41604e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 4.94093e+01 1.83711e-04 DD step 16244499 load imb.: force 20.5% Step Time Lambda 16244500 324890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11877e+03 1.22107e+04 2.21735e+01 5.99365e+01 -9.13226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47094e+04 -1.52735e+04 -1.25894e+05 3.15095e+04 -9.43845e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 7.71914e+01 1.93727e-04 DD step 16244999 load imb.: force 18.6% Step Time Lambda 16245000 324900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96014e+03 1.22085e+04 4.25640e+01 5.83256e+01 -9.11697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49504e+04 -1.52931e+04 -1.26144e+05 3.12943e+04 -9.48494e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 1.65973e+01 1.84942e-04 DD step 16245499 load imb.: force 18.5% Step Time Lambda 16245500 324910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05790e+03 1.22290e+04 1.80459e+01 6.90304e+01 -9.12218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45810e+04 -1.52597e+04 -1.25688e+05 3.10348e+04 -9.46536e+04 Temperature Pressure (bar) Constr. rmsd 2.96863e+02 -5.83741e+01 1.92831e-04 DD step 16245999 load imb.: force 17.6% Step Time Lambda 16246000 324920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16446e+03 1.18918e+04 2.69927e+01 5.45200e+01 -9.18097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47270e+04 -1.51796e+04 -1.26578e+05 3.14894e+04 -9.50891e+04 Temperature Pressure (bar) Constr. rmsd 3.01212e+02 2.27786e+01 1.82599e-04 DD step 16246499 load imb.: force 18.3% Step Time Lambda 16246500 324930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10639e+03 1.22806e+04 2.56987e+01 5.14827e+01 -9.13500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53218e+04 -1.53295e+04 -1.26537e+05 3.13125e+04 -9.52246e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 6.75330e+00 1.94337e-04 DD step 16246999 load imb.: force 18.2% Step Time Lambda 16247000 324940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06848e+03 1.24650e+04 3.22232e+01 4.72196e+01 -9.15403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50500e+04 -1.52942e+04 -1.26272e+05 3.16056e+04 -9.46660e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 2.01780e+00 2.03215e-04 DD step 16247499 load imb.: force 20.6% Step Time Lambda 16247500 324950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04208e+03 1.26037e+04 3.90052e+01 6.06841e+01 -9.13793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56199e+04 -1.54336e+04 -1.26687e+05 3.07950e+04 -9.58923e+04 Temperature Pressure (bar) Constr. rmsd 2.94569e+02 -3.49000e+00 1.92927e-04 DD step 16247999 load imb.: force 19.3% Step Time Lambda 16248000 324960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24552e+03 1.23054e+04 2.47105e+01 6.55622e+01 -9.19074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47248e+04 -1.51473e+04 -1.26138e+05 3.09720e+04 -9.51663e+04 Temperature Pressure (bar) Constr. rmsd 2.96262e+02 2.09500e+01 1.90541e-04 DD step 16248499 load imb.: force 20.4% Step Time Lambda 16248500 324970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28689e+03 1.23690e+04 2.19270e+01 6.24836e+01 -9.11052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53425e+04 -1.54050e+04 -1.26112e+05 3.13743e+04 -9.47381e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 6.93790e+00 2.02225e-04 DD step 16248999 load imb.: force 20.0% Step Time Lambda 16249000 324980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13430e+03 1.24551e+04 2.96764e+01 5.15709e+01 -9.10628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48866e+04 -1.53022e+04 -1.25581e+05 3.17467e+04 -9.38343e+04 Temperature Pressure (bar) Constr. rmsd 3.03672e+02 -5.03515e+01 2.02908e-04 DD step 16249499 load imb.: force 18.1% Step Time Lambda 16249500 324990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12164e+03 1.21940e+04 3.24181e+01 7.61871e+01 -9.04484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51010e+04 -1.52814e+04 -1.25407e+05 3.16879e+04 -9.37187e+04 Temperature Pressure (bar) Constr. rmsd 3.03110e+02 3.49276e+01 1.99397e-04 DD step 16249999 load imb.: force 19.6% Step Time Lambda 16250000 325000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16855e+03 1.24190e+04 2.25465e+01 5.20053e+01 -9.12114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51051e+04 -1.54327e+04 -1.26087e+05 3.14982e+04 -9.45889e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 3.29378e+01 2.01443e-04 DD step 16250499 load imb.: force 19.5% Step Time Lambda 16250500 325010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82339e+03 1.21205e+04 2.08351e+01 6.32407e+01 -9.13056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44139e+04 -1.50536e+04 -1.25745e+05 3.14882e+04 -9.42569e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 3.56246e+01 1.93959e-04 DD step 16250999 load imb.: force 20.1% Step Time Lambda 16251000 325020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15484e+03 1.21898e+04 2.05307e+01 4.46248e+01 -9.13858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51685e+04 -1.52942e+04 -1.26439e+05 3.07455e+04 -9.56931e+04 Temperature Pressure (bar) Constr. rmsd 2.94096e+02 2.66922e+01 1.91692e-04 DD step 16251499 load imb.: force 18.3% Step Time Lambda 16251500 325030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11375e+03 1.23707e+04 2.19785e+01 6.64836e+01 -9.15222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51998e+04 -1.53825e+04 -1.26532e+05 3.12127e+04 -9.53190e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 1.10552e+01 2.04723e-04 DD step 16251999 load imb.: force 19.1% Step Time Lambda 16252000 325040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98069e+03 1.22807e+04 2.89935e+01 6.74263e+01 -9.12995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46347e+04 -1.51929e+04 -1.25769e+05 3.10121e+04 -9.47572e+04 Temperature Pressure (bar) Constr. rmsd 2.96646e+02 -2.84136e+01 1.86090e-04 DD step 16252499 load imb.: force 19.0% Step Time Lambda 16252500 325050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96220e+03 1.19844e+04 2.38890e+01 5.58297e+01 -9.13198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39211e+04 -1.50962e+04 -1.25311e+05 3.15272e+04 -9.37835e+04 Temperature Pressure (bar) Constr. rmsd 3.01573e+02 2.85240e+01 2.02364e-04 DD step 16252999 load imb.: force 20.2% Step Time Lambda 16253000 325060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93859e+03 1.22177e+04 2.75181e+01 7.86289e+01 -9.14528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44692e+04 -1.52136e+04 -1.25873e+05 3.21261e+04 -9.37470e+04 Temperature Pressure (bar) Constr. rmsd 3.07302e+02 -4.33173e+00 2.04731e-04 DD step 16253499 load imb.: force 18.6% Step Time Lambda 16253500 325070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98074e+03 1.23123e+04 4.50442e+01 4.63467e+01 -9.13455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45575e+04 -1.51697e+04 -1.25688e+05 3.12431e+04 -9.44451e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 -5.66518e+01 1.95049e-04 DD step 16253999 load imb.: force 20.9% Step Time Lambda 16254000 325080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13341e+03 1.25170e+04 3.65074e+01 7.55986e+01 -9.13471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50541e+04 -1.53850e+04 -1.26024e+05 3.08426e+04 -9.51811e+04 Temperature Pressure (bar) Constr. rmsd 2.95025e+02 -3.19967e+01 1.88115e-04 DD step 16254499 load imb.: force 20.1% Step Time Lambda 16254500 325090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90006e+03 1.19835e+04 4.13083e+01 6.30379e+01 -9.09355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45303e+04 -1.50579e+04 -1.25536e+05 3.12765e+04 -9.42592e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 6.15451e+01 1.96175e-04 DD step 16254999 load imb.: force 19.7% Step Time Lambda 16255000 325100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05707e+03 1.23181e+04 3.86605e+01 6.51174e+01 -9.07942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49470e+04 -1.53399e+04 -1.25602e+05 3.11808e+04 -9.44214e+04 Temperature Pressure (bar) Constr. rmsd 2.98260e+02 -6.48327e+01 1.85911e-04 DD step 16255499 load imb.: force 18.7% Step Time Lambda 16255500 325110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87215e+03 1.22422e+04 4.04214e+01 4.85315e+01 -9.06807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52565e+04 -1.52647e+04 -1.25999e+05 3.16886e+04 -9.43101e+04 Temperature Pressure (bar) Constr. rmsd 3.03116e+02 6.70729e+01 1.90184e-04 DD step 16255999 load imb.: force 19.1% Step Time Lambda 16256000 325120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09322e+03 1.19588e+04 2.81008e+01 5.01267e+01 -9.05783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40697e+04 -1.50265e+04 -1.24544e+05 3.14147e+04 -9.31296e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 1.01392e+01 2.00723e-04 DD step 16256499 load imb.: force 18.4% Step Time Lambda 16256500 325130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99980e+03 1.21034e+04 3.44963e+01 5.59372e+01 -9.01571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45975e+04 -1.50965e+04 -1.24658e+05 3.19420e+04 -9.27155e+04 Temperature Pressure (bar) Constr. rmsd 3.05541e+02 2.10984e+01 2.04238e-04 DD step 16256999 load imb.: force 17.9% Step Time Lambda 16257000 325140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04414e+03 1.24571e+04 2.75331e+01 6.50597e+01 -9.13770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47985e+04 -1.53023e+04 -1.25884e+05 3.15480e+04 -9.43359e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 -2.57694e+00 1.93266e-04 DD step 16257499 load imb.: force 18.1% Step Time Lambda 16257500 325150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12875e+03 1.23457e+04 4.16195e+01 7.94742e+01 -9.11761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49868e+04 -1.51776e+04 -1.25745e+05 3.13288e+04 -9.44162e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 -4.59438e+01 1.98311e-04 DD step 16257999 load imb.: force 17.4% Step Time Lambda 16258000 325160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99921e+03 1.23323e+04 2.16068e+01 5.18269e+01 -9.17546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47442e+04 -1.51826e+04 -1.26276e+05 3.18801e+04 -9.43964e+04 Temperature Pressure (bar) Constr. rmsd 3.04949e+02 8.22897e+00 1.97021e-04 DD step 16258499 load imb.: force 17.3% Step Time Lambda 16258500 325170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77992e+03 1.22179e+04 2.99328e+01 5.88778e+01 -9.13026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42378e+04 -1.51615e+04 -1.25615e+05 3.14339e+04 -9.41814e+04 Temperature Pressure (bar) Constr. rmsd 3.00680e+02 -1.16660e+02 1.94550e-04 DD step 16258999 load imb.: force 21.3% Step Time Lambda 16259000 325180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05389e+03 1.23565e+04 2.02852e+01 7.75623e+01 -9.09312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47727e+04 -1.52215e+04 -1.25417e+05 3.12505e+04 -9.41667e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 -1.98359e+01 2.02221e-04 DD step 16259499 load imb.: force 18.5% Step Time Lambda 16259500 325190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02020e+03 1.21564e+04 4.51876e+01 4.96212e+01 -9.00960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50687e+04 -1.51645e+04 -1.25058e+05 3.16408e+04 -9.34170e+04 Temperature Pressure (bar) Constr. rmsd 3.02660e+02 9.43843e+01 2.00495e-04 DD step 16259999 load imb.: force 19.7% Step Time Lambda 16260000 325200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00169e+03 1.25158e+04 2.61591e+01 4.33614e+01 -9.11121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51502e+04 -1.52706e+04 -1.25946e+05 3.11782e+04 -9.47676e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 -2.65169e+01 1.87198e-04 DD step 16260499 load imb.: force 23.5% Step Time Lambda 16260500 325210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02010e+03 1.23228e+04 2.36354e+01 6.41481e+01 -9.10946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49175e+04 -1.51997e+04 -1.25781e+05 3.12213e+04 -9.45597e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 6.06725e+01 1.99023e-04 DD step 16260999 load imb.: force 20.8% Step Time Lambda 16261000 325220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88612e+03 1.22441e+04 2.11971e+01 7.10202e+01 -9.07526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.52355e+04 -1.25539e+05 3.12993e+04 -9.42399e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 5.50107e+01 1.98786e-04 DD step 16261499 load imb.: force 16.8% Step Time Lambda 16261500 325230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12134e+03 1.23260e+04 3.79900e+01 4.69202e+01 -9.07985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48832e+04 -1.51900e+04 -1.25339e+05 3.15358e+04 -9.38036e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 -3.49013e+01 1.94061e-04 DD step 16261999 load imb.: force 18.3% Step Time Lambda 16262000 325240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99621e+03 1.21259e+04 2.94442e+01 4.70011e+01 -9.08968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46717e+04 -1.51752e+04 -1.25545e+05 3.12300e+04 -9.43152e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 2.22894e+00 1.91233e-04 DD step 16262499 load imb.: force 19.6% Step Time Lambda 16262500 325250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09218e+03 1.20723e+04 3.52598e+01 5.60904e+01 -9.05091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44177e+04 -1.52118e+04 -1.24883e+05 3.14520e+04 -9.34307e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 2.18091e+01 1.90442e-04 DD step 16262999 load imb.: force 20.0% Step Time Lambda 16263000 325260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04607e+03 1.20680e+04 3.44351e+01 6.48385e+01 -9.10067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42566e+04 -1.53065e+04 -1.25356e+05 3.13159e+04 -9.40406e+04 Temperature Pressure (bar) Constr. rmsd 2.99551e+02 7.65019e+01 1.89469e-04 DD step 16263499 load imb.: force 17.8% Step Time Lambda 16263500 325270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88200e+03 1.22732e+04 3.41129e+01 5.04497e+01 -9.10659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45166e+04 -1.51369e+04 -1.25480e+05 3.10618e+04 -9.44179e+04 Temperature Pressure (bar) Constr. rmsd 2.97122e+02 -6.07807e+01 1.96859e-04 DD step 16263999 load imb.: force 17.4% Step Time Lambda 16264000 325280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12720e+03 1.21468e+04 3.39904e+01 3.75055e+01 -9.10330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49139e+04 -1.52118e+04 -1.25813e+05 3.12971e+04 -9.45161e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 9.43145e+01 1.95812e-04 DD step 16264499 load imb.: force 18.4% Step Time Lambda 16264500 325290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14001e+03 1.20818e+04 2.58962e+01 5.57346e+01 -9.09428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45462e+04 -1.53300e+04 -1.25516e+05 3.17499e+04 -9.37657e+04 Temperature Pressure (bar) Constr. rmsd 3.03703e+02 7.84092e+01 1.97696e-04 DD step 16264999 load imb.: force 20.5% Step Time Lambda 16265000 325300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90797e+03 1.22831e+04 2.83001e+01 6.25482e+01 -9.07849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48834e+04 -1.51679e+04 -1.25554e+05 3.17170e+04 -9.38373e+04 Temperature Pressure (bar) Constr. rmsd 3.03388e+02 -1.99321e+01 1.98308e-04 DD step 16265499 load imb.: force 18.2% Step Time Lambda 16265500 325310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10071e+03 1.24041e+04 2.03489e+01 3.46057e+01 -9.08334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52194e+04 -1.52531e+04 -1.25746e+05 3.16014e+04 -9.41447e+04 Temperature Pressure (bar) Constr. rmsd 3.02283e+02 5.69260e+01 1.92907e-04 DD step 16265999 load imb.: force 18.0% Step Time Lambda 16266000 325320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10102e+03 1.21917e+04 2.59149e+01 6.07357e+01 -9.09282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53803e+04 -1.51527e+04 -1.26082e+05 3.08256e+04 -9.52563e+04 Temperature Pressure (bar) Constr. rmsd 2.94862e+02 9.07691e+00 1.85166e-04 DD step 16266499 load imb.: force 17.9% Step Time Lambda 16266500 325330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88946e+03 1.22301e+04 2.49084e+01 6.85961e+01 -9.06169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49663e+04 -1.51566e+04 -1.25527e+05 3.15673e+04 -9.39594e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 1.03051e+02 1.99939e-04 DD step 16266999 load imb.: force 17.8% Step Time Lambda 16267000 325340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01623e+03 1.22374e+04 2.55555e+01 6.41882e+01 -9.09006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46038e+04 -1.51484e+04 -1.25309e+05 3.13268e+04 -9.39825e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 -1.40154e+01 1.91130e-04 DD step 16267499 load imb.: force 19.5% Step Time Lambda 16267500 325350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03167e+03 1.22745e+04 3.34074e+01 5.85635e+01 -9.12403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48063e+04 -1.52259e+04 -1.25874e+05 3.17078e+04 -9.41665e+04 Temperature Pressure (bar) Constr. rmsd 3.03301e+02 2.52100e+01 1.99144e-04 DD step 16267999 load imb.: force 19.2% Step Time Lambda 16268000 325360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76844e+03 1.21630e+04 4.56923e+01 4.68807e+01 -9.04592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51322e+04 -1.52232e+04 -1.25791e+05 3.13872e+04 -9.44034e+04 Temperature Pressure (bar) Constr. rmsd 3.00234e+02 -4.49171e+01 1.86171e-04 DD step 16268499 load imb.: force 20.3% Step Time Lambda 16268500 325370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11796e+03 1.23104e+04 4.46952e+01 5.30185e+01 -9.15595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45474e+04 -1.52848e+04 -1.25866e+05 3.13597e+04 -9.45060e+04 Temperature Pressure (bar) Constr. rmsd 2.99970e+02 1.67661e+01 2.03950e-04 DD step 16268999 load imb.: force 18.3% Step Time Lambda 16269000 325380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10704e+03 1.22856e+04 2.63063e+01 5.49065e+01 -9.06713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51861e+04 -1.53396e+04 -1.25723e+05 3.18011e+04 -9.39220e+04 Temperature Pressure (bar) Constr. rmsd 3.04193e+02 3.01079e+01 2.15403e-04 DD step 16269499 load imb.: force 17.4% Step Time Lambda 16269500 325390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19097e+03 1.23891e+04 3.19422e+01 8.04662e+01 -9.10842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56179e+04 -1.53801e+04 -1.26390e+05 3.13294e+04 -9.50604e+04 Temperature Pressure (bar) Constr. rmsd 2.99681e+02 9.94137e+01 1.99006e-04 DD step 16269999 load imb.: force 18.2% Step Time Lambda 16270000 325400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89984e+03 1.25117e+04 3.03710e+01 3.89270e+01 -9.09648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48838e+04 -1.51897e+04 -1.25557e+05 3.17159e+04 -9.38416e+04 Temperature Pressure (bar) Constr. rmsd 3.03378e+02 -2.73498e+01 1.92345e-04 DD step 16270499 load imb.: force 18.7% Step Time Lambda 16270500 325410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20787e+03 1.22611e+04 2.26924e+01 6.35159e+01 -9.09984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53850e+04 -1.53106e+04 -1.26139e+05 3.07593e+04 -9.53795e+04 Temperature Pressure (bar) Constr. rmsd 2.94228e+02 -1.96399e+01 1.90422e-04 DD step 16270999 load imb.: force 18.6% Step Time Lambda 16271000 325420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01496e+03 1.21885e+04 2.08836e+01 4.05023e+01 -9.12738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46386e+04 -1.52564e+04 -1.25904e+05 3.13913e+04 -9.45126e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 4.28026e+01 1.94610e-04 DD step 16271499 load imb.: force 16.9% Step Time Lambda 16271500 325430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00399e+03 1.21179e+04 4.19818e+01 6.87471e+01 -9.14627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49078e+04 -1.52041e+04 -1.26342e+05 3.15390e+04 -9.48030e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 -6.24182e+01 1.89068e-04 DD step 16271999 load imb.: force 17.1% Step Time Lambda 16272000 325440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98192e+03 1.20061e+04 2.54146e+01 5.03613e+01 -9.18233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45432e+04 -1.51696e+04 -1.26472e+05 3.14460e+04 -9.50264e+04 Temperature Pressure (bar) Constr. rmsd 3.00796e+02 -5.10518e+01 2.01001e-04 DD step 16272499 load imb.: force 22.0% Step Time Lambda 16272500 325450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86042e+03 1.23044e+04 3.16669e+01 4.91455e+01 -9.15693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50218e+04 -1.53250e+04 -1.26670e+05 3.15678e+04 -9.51027e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 -3.62961e+01 2.16394e-04 DD step 16272999 load imb.: force 16.9% Step Time Lambda 16273000 325460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79257e+03 1.24932e+04 2.88511e+01 5.33234e+01 -9.09471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50834e+04 -1.51764e+04 -1.25839e+05 3.16902e+04 -9.41488e+04 Temperature Pressure (bar) Constr. rmsd 3.03132e+02 -8.47027e+00 1.98928e-04 DD step 16273499 load imb.: force 17.3% Step Time Lambda 16273500 325470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98892e+03 1.21430e+04 3.16851e+01 8.05739e+01 -9.12460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48046e+04 -1.51689e+04 -1.25975e+05 3.11497e+04 -9.48258e+04 Temperature Pressure (bar) Constr. rmsd 2.97962e+02 4.22236e+01 1.84748e-04 DD step 16273999 load imb.: force 19.8% Step Time Lambda 16274000 325480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95595e+03 1.22119e+04 3.69079e+01 6.69699e+01 -9.08696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46757e+04 -1.53175e+04 -1.25591e+05 3.12713e+04 -9.43199e+04 Temperature Pressure (bar) Constr. rmsd 2.99125e+02 5.94135e+00 1.88958e-04 DD step 16274499 load imb.: force 17.7% Step Time Lambda 16274500 325490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97010e+03 1.22359e+04 3.03880e+01 7.99698e+01 -9.17101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46479e+04 -1.50897e+04 -1.26131e+05 3.14420e+04 -9.46893e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 -3.57183e+01 1.99114e-04 DD step 16274999 load imb.: force 17.8% Step Time Lambda 16275000 325500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00622e+03 1.22711e+04 3.82520e+01 5.47149e+01 -9.14807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47210e+04 -1.53784e+04 -1.26210e+05 3.14310e+04 -9.47789e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 -9.91876e+00 2.00172e-04 DD step 16275499 load imb.: force 23.0% Step Time Lambda 16275500 325510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18324e+03 1.21866e+04 2.20501e+01 7.27085e+01 -9.05862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49243e+04 -1.51774e+04 -1.25223e+05 3.13206e+04 -9.39026e+04 Temperature Pressure (bar) Constr. rmsd 2.99597e+02 -2.01119e+01 1.90984e-04 DD step 16275999 load imb.: force 17.7% Step Time Lambda 16276000 325520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96784e+03 1.18941e+04 2.21719e+01 4.68724e+01 -9.08860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41339e+04 -1.50305e+04 -1.25119e+05 3.13537e+04 -9.37657e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 -6.04750e+01 1.94541e-04 DD step 16276499 load imb.: force 22.1% Step Time Lambda 16276500 325530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13373e+03 1.24154e+04 2.44711e+01 6.56417e+01 -9.11048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49262e+04 -1.54556e+04 -1.25847e+05 3.12867e+04 -9.45607e+04 Temperature Pressure (bar) Constr. rmsd 2.99273e+02 6.56655e+00 1.86516e-04 DD step 16276999 load imb.: force 17.2% Step Time Lambda 16277000 325540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00331e+03 1.23593e+04 3.42438e+01 4.12360e+01 -9.13615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45280e+04 -1.52615e+04 -1.25713e+05 3.12710e+04 -9.44420e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 4.32614e+00 2.00538e-04 DD step 16277499 load imb.: force 18.7% Step Time Lambda 16277500 325550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92733e+03 1.21321e+04 2.46733e+01 9.08436e+01 -9.10729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50306e+04 -1.51846e+04 -1.26113e+05 3.13936e+04 -9.47196e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 3.51647e+00 2.02909e-04 DD step 16277999 load imb.: force 18.8% Step Time Lambda 16278000 325560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20089e+03 1.23394e+04 2.36220e+01 5.01995e+01 -9.10378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54011e+04 -1.54284e+04 -1.26253e+05 3.14979e+04 -9.47554e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 -1.11369e+01 1.91304e-04 DD step 16278499 load imb.: force 19.1% Step Time Lambda 16278500 325570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09635e+03 1.23626e+04 2.21456e+01 6.59521e+01 -9.14534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.53895e+04 -1.26109e+05 3.11223e+04 -9.49867e+04 Temperature Pressure (bar) Constr. rmsd 2.97700e+02 -3.39570e+01 1.83900e-04 DD step 16278999 load imb.: force 21.1% Step Time Lambda 16279000 325580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08506e+03 1.22713e+04 3.51033e+01 4.67277e+01 -9.12464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49929e+04 -1.52428e+04 -1.26044e+05 3.14229e+04 -9.46210e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 -6.27144e+01 2.09880e-04 DD step 16279499 load imb.: force 15.9% Step Time Lambda 16279500 325590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16288e+03 1.23103e+04 1.88581e+01 7.01047e+01 -9.05099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55700e+04 -1.53964e+04 -1.25914e+05 3.13330e+04 -9.45812e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 8.81821e+01 2.00883e-04 DD step 16279999 load imb.: force 17.1% Step Time Lambda 16280000 325600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20289e+03 1.23257e+04 3.06201e+01 6.02566e+01 -9.15046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48604e+04 -1.53177e+04 -1.26063e+05 3.16414e+04 -9.44220e+04 Temperature Pressure (bar) Constr. rmsd 3.02665e+02 4.88362e+01 1.93248e-04 DD step 16280499 load imb.: force 20.4% Step Time Lambda 16280500 325610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13565e+03 1.24328e+04 2.99662e+01 6.09675e+01 -9.10038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56304e+04 -1.54674e+04 -1.26442e+05 3.16524e+04 -9.47898e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 1.69583e+00 2.02967e-04 DD step 16280999 load imb.: force 20.5% Step Time Lambda 16281000 325620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99745e+03 1.25102e+04 3.77094e+01 5.57917e+01 -9.13799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52471e+04 -1.52621e+04 -1.26288e+05 3.10708e+04 -9.52172e+04 Temperature Pressure (bar) Constr. rmsd 2.97208e+02 -4.79618e+01 1.89337e-04 DD step 16281499 load imb.: force 18.9% Step Time Lambda 16281500 325630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13951e+03 1.24551e+04 2.33417e+01 4.92288e+01 -9.11695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53870e+04 -1.53610e+04 -1.26250e+05 3.13611e+04 -9.48892e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 1.74463e+01 1.98664e-04 DD step 16281999 load imb.: force 17.7% Step Time Lambda 16282000 325640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93421e+03 1.23200e+04 3.36681e+01 5.77730e+01 -9.11632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47644e+04 -1.51825e+04 -1.25764e+05 3.14879e+04 -9.42766e+04 Temperature Pressure (bar) Constr. rmsd 3.01197e+02 -3.52029e+01 1.99958e-04 DD step 16282499 load imb.: force 21.1% Step Time Lambda 16282500 325650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18373e+03 1.23288e+04 2.69839e+01 7.03131e+01 -9.15625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51663e+04 -1.53910e+04 -1.26510e+05 3.13484e+04 -9.51616e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 -5.81285e+01 1.93591e-04 DD step 16282999 load imb.: force 19.7% Step Time Lambda 16283000 325660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10668e+03 1.22445e+04 1.61565e+01 5.96688e+01 -9.19090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44301e+04 -1.52712e+04 -1.26183e+05 3.11067e+04 -9.50766e+04 Temperature Pressure (bar) Constr. rmsd 2.97550e+02 -6.65586e+01 2.03491e-04 DD step 16283499 load imb.: force 19.7% Step Time Lambda 16283500 325670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02024e+03 1.21755e+04 3.28408e+01 4.85197e+01 -9.12401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47885e+04 -1.52231e+04 -1.25975e+05 3.13569e+04 -9.46178e+04 Temperature Pressure (bar) Constr. rmsd 2.99944e+02 -4.71338e+01 1.99591e-04 DD step 16283999 load imb.: force 18.3% Step Time Lambda 16284000 325680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09826e+03 1.20576e+04 2.06806e+01 6.80140e+01 -9.13189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46706e+04 -1.52496e+04 -1.25994e+05 3.13360e+04 -9.46584e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 -5.84484e+01 2.01742e-04 DD step 16284499 load imb.: force 17.6% Step Time Lambda 16284500 325690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13407e+03 1.21279e+04 2.43755e+01 6.67497e+01 -9.14652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41416e+04 -1.54108e+04 -1.25665e+05 3.19375e+04 -9.37271e+04 Temperature Pressure (bar) Constr. rmsd 3.05497e+02 -2.47125e+01 1.96579e-04 DD step 16284999 load imb.: force 18.9% Step Time Lambda 16285000 325700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18417e+03 1.21740e+04 4.13816e+01 6.96417e+01 -9.06346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50795e+04 -1.53093e+04 -1.25554e+05 3.11930e+04 -9.43613e+04 Temperature Pressure (bar) Constr. rmsd 2.98376e+02 2.17299e+01 1.84619e-04 DD step 16285499 load imb.: force 18.4% Step Time Lambda 16285500 325710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95447e+03 1.23822e+04 2.90624e+01 4.74120e+01 -9.10916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44730e+04 -1.52959e+04 -1.25447e+05 3.13532e+04 -9.40942e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 -5.54599e+01 1.93844e-04 DD step 16285999 load imb.: force 17.9% Step Time Lambda 16286000 325720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11171e+03 1.23566e+04 3.57934e+01 7.35449e+01 -9.17561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48942e+04 -1.53160e+04 -1.26389e+05 3.15725e+04 -9.48162e+04 Temperature Pressure (bar) Constr. rmsd 3.02006e+02 -5.44765e+01 1.94838e-04 DD step 16286499 load imb.: force 17.6% Step Time Lambda 16286500 325730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09399e+03 1.26371e+04 4.34431e+01 5.29659e+01 -9.08246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58669e+04 -1.54213e+04 -1.26285e+05 3.12849e+04 -9.50004e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 1.19202e+02 1.94535e-04 DD step 16286999 load imb.: force 19.8% Step Time Lambda 16287000 325740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90424e+03 1.22720e+04 3.11784e+01 6.49205e+01 -9.11136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52019e+04 -1.52812e+04 -1.26324e+05 3.13168e+04 -9.50077e+04 Temperature Pressure (bar) Constr. rmsd 2.99560e+02 1.81137e+00 2.00829e-04 DD step 16287499 load imb.: force 19.5% Step Time Lambda 16287500 325750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22730e+03 1.22913e+04 3.68948e+01 4.32849e+01 -9.16472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47235e+04 -1.52995e+04 -1.26071e+05 3.09304e+04 -9.51410e+04 Temperature Pressure (bar) Constr. rmsd 2.95864e+02 -1.09186e+01 1.91031e-04 DD step 16287999 load imb.: force 19.7% Step Time Lambda 16288000 325760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04593e+03 1.20721e+04 2.64567e+01 6.25772e+01 -9.11679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44095e+04 -1.51387e+04 -1.25509e+05 3.17776e+04 -9.37314e+04 Temperature Pressure (bar) Constr. rmsd 3.03968e+02 7.01959e+01 1.85690e-04 DD step 16288499 load imb.: force 20.1% Step Time Lambda 16288500 325770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15396e+03 1.22224e+04 2.82867e+01 5.28372e+01 -9.09234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47832e+04 -1.53583e+04 -1.25607e+05 3.21572e+04 -9.34502e+04 Temperature Pressure (bar) Constr. rmsd 3.07599e+02 -3.25616e+01 2.05985e-04 DD step 16288999 load imb.: force 18.9% Step Time Lambda 16289000 325780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92684e+03 1.20194e+04 4.10032e+01 5.37307e+01 -9.09859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52093e+04 -1.52178e+04 -1.26372e+05 3.15733e+04 -9.47988e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 2.90253e+01 1.82736e-04 DD step 16289499 load imb.: force 22.9% Step Time Lambda 16289500 325790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92872e+03 1.22148e+04 2.60669e+01 6.78516e+01 -9.11930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47137e+04 -1.53043e+04 -1.25974e+05 3.12689e+04 -9.47046e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 -3.21179e+01 1.95736e-04 DD step 16289999 load imb.: force 17.5% Step Time Lambda 16290000 325800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16551e+03 1.23615e+04 2.14688e+01 4.77619e+01 -9.17047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48359e+04 -1.53385e+04 -1.26283e+05 3.10892e+04 -9.51936e+04 Temperature Pressure (bar) Constr. rmsd 2.97384e+02 4.67848e+00 1.87788e-04 DD step 16290499 load imb.: force 20.0% Step Time Lambda 16290500 325810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18568e+03 1.23006e+04 3.95979e+01 6.82411e+01 -9.11358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54838e+04 -1.53110e+04 -1.26336e+05 3.11341e+04 -9.52023e+04 Temperature Pressure (bar) Constr. rmsd 2.97813e+02 8.10987e+01 2.02984e-04 DD step 16290999 load imb.: force 18.1% Step Time Lambda 16291000 325820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23295e+03 1.19792e+04 3.03015e+01 6.17637e+01 -9.07600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44544e+04 -1.51852e+04 -1.25095e+05 3.14185e+04 -9.36769e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 -2.26530e+01 1.94831e-04 DD step 16291499 load imb.: force 19.0% Step Time Lambda 16291500 325830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97925e+03 1.22286e+04 3.46511e+01 6.83024e+01 -9.15489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47512e+04 -1.52781e+04 -1.26267e+05 3.18142e+04 -9.44533e+04 Temperature Pressure (bar) Constr. rmsd 3.04318e+02 -2.43377e+01 1.96605e-04 DD step 16291999 load imb.: force 18.0% Step Time Lambda 16292000 325840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22472e+03 1.23047e+04 4.78840e+01 8.03267e+01 -9.11159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52650e+04 -1.54296e+04 -1.26153e+05 3.16090e+04 -9.45439e+04 Temperature Pressure (bar) Constr. rmsd 3.02355e+02 -4.85930e+01 1.86493e-04 DD step 16292499 load imb.: force 21.1% Step Time Lambda 16292500 325850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19939e+03 1.24033e+04 1.80442e+01 5.58516e+01 -9.12734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54715e+04 -1.54237e+04 -1.26492e+05 3.15681e+04 -9.49240e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 1.23773e+02 2.12161e-04 DD step 16292999 load imb.: force 18.3% Step Time Lambda 16293000 325860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08930e+03 1.22867e+04 3.85216e+01 4.30812e+01 -9.10065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50049e+04 -1.53473e+04 -1.25901e+05 3.12584e+04 -9.46427e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 -1.18423e+02 1.83317e-04 DD step 16293499 load imb.: force 19.3% Step Time Lambda 16293500 325870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98131e+03 1.22769e+04 3.51684e+01 6.21494e+01 -9.10226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47860e+04 -1.53362e+04 -1.25789e+05 3.17769e+04 -9.40123e+04 Temperature Pressure (bar) Constr. rmsd 3.03962e+02 -3.34042e+01 1.96204e-04 DD step 16293999 load imb.: force 19.8% Step Time Lambda 16294000 325880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90612e+03 1.21447e+04 3.96918e+01 4.85225e+01 -9.17440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50646e+04 -1.52073e+04 -1.26877e+05 3.13502e+04 -9.55266e+04 Temperature Pressure (bar) Constr. rmsd 2.99880e+02 -6.82356e+01 1.97190e-04 DD step 16294499 load imb.: force 20.3% Step Time Lambda 16294500 325890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89248e+03 1.24706e+04 2.73302e+01 4.34110e+01 -9.15088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47940e+04 -1.53231e+04 -1.26192e+05 3.18473e+04 -9.43449e+04 Temperature Pressure (bar) Constr. rmsd 3.04635e+02 -3.24290e+01 1.94211e-04 DD step 16294999 load imb.: force 18.4% Step Time Lambda 16295000 325900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00828e+03 1.23054e+04 2.93618e+01 8.35987e+01 -9.08111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50777e+04 -1.52606e+04 -1.25723e+05 3.16031e+04 -9.41197e+04 Temperature Pressure (bar) Constr. rmsd 3.02299e+02 3.87545e+01 1.97257e-04 DD step 16295499 load imb.: force 20.7% Step Time Lambda 16295500 325910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97967e+03 1.23019e+04 4.15578e+01 5.29081e+01 -9.11708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46944e+04 -1.53614e+04 -1.25850e+05 3.20016e+04 -9.38489e+04 Temperature Pressure (bar) Constr. rmsd 3.06111e+02 -1.78206e+01 2.01927e-04 DD step 16295999 load imb.: force 20.4% Step Time Lambda 16296000 325920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14726e+03 1.23050e+04 3.31505e+01 5.83562e+01 -9.14124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49025e+04 -1.53309e+04 -1.26102e+05 3.12338e+04 -9.48682e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 -3.99576e+01 2.00834e-04 DD step 16296499 load imb.: force 18.6% Step Time Lambda 16296500 325930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14141e+03 1.20649e+04 4.95530e+01 6.48817e+01 -9.13273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42723e+04 -1.51387e+04 -1.25418e+05 3.16900e+04 -9.37275e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 4.82665e+01 1.95344e-04 DD step 16296999 load imb.: force 20.3% Step Time Lambda 16297000 325940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01061e+03 1.22891e+04 3.37796e+01 5.14637e+01 -9.13224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42049e+04 -1.51835e+04 -1.25326e+05 3.15525e+04 -9.37733e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 -6.62014e+01 1.92537e-04 DD step 16297499 load imb.: force 22.5% Step Time Lambda 16297500 325950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03337e+03 1.21650e+04 2.53603e+01 6.75289e+01 -9.12866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52020e+04 -1.52047e+04 -1.26402e+05 3.17459e+04 -9.46560e+04 Temperature Pressure (bar) Constr. rmsd 3.03665e+02 3.43306e+01 2.07025e-04 DD step 16297999 load imb.: force 19.6% Step Time Lambda 16298000 325960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88297e+03 1.22410e+04 2.81338e+01 7.96719e+01 -8.99897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46961e+04 -1.52342e+04 -1.24688e+05 3.17518e+04 -9.29364e+04 Temperature Pressure (bar) Constr. rmsd 3.03722e+02 2.55233e+01 1.85314e-04 DD step 16298499 load imb.: force 21.6% Step Time Lambda 16298500 325970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05211e+03 1.22644e+04 2.32164e+01 4.38650e+01 -9.06388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49768e+04 -1.52777e+04 -1.25510e+05 3.15574e+04 -9.39523e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 1.16315e+01 2.03534e-04 DD step 16298999 load imb.: force 20.5% Step Time Lambda 16299000 325980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93263e+03 1.22104e+04 2.78371e+01 6.42613e+01 -9.14404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49241e+04 -1.52323e+04 -1.26362e+05 3.13952e+04 -9.49665e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 -1.01588e+02 1.98075e-04 DD step 16299499 load imb.: force 20.1% Step Time Lambda 16299500 325990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14425e+03 1.24932e+04 3.50195e+01 6.31803e+01 -9.12088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53054e+04 -1.53743e+04 -1.26153e+05 3.11348e+04 -9.50180e+04 Temperature Pressure (bar) Constr. rmsd 2.97820e+02 -5.86012e+01 1.96247e-04 DD step 16299999 load imb.: force 19.7% Step Time Lambda 16300000 326000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04742e+03 1.24943e+04 4.41865e+01 5.81576e+01 -9.06433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51543e+04 -1.52431e+04 -1.25397e+05 3.13541e+04 -9.40426e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 2.13655e+01 1.97251e-04 DD step 16300499 load imb.: force 21.3% Step Time Lambda 16300500 326010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88345e+03 1.22005e+04 3.23786e+01 7.50048e+01 -9.07915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48525e+04 -1.52303e+04 -1.25683e+05 3.15406e+04 -9.41423e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 4.46699e+01 1.81810e-04 DD step 16300999 load imb.: force 25.0% Step Time Lambda 16301000 326020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07933e+03 1.23105e+04 3.26561e+01 7.37304e+01 -9.06307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49607e+04 -1.53889e+04 -1.25484e+05 3.15277e+04 -9.39564e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 6.36591e+00 2.13056e-04 DD step 16301499 load imb.: force 22.6% Step Time Lambda 16301500 326030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15392e+03 1.23971e+04 1.86228e+01 5.92264e+01 -9.13314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50619e+04 -1.54127e+04 -1.26177e+05 3.11746e+04 -9.50025e+04 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 -1.01749e+01 2.03796e-04 DD step 16301999 load imb.: force 19.0% Step Time Lambda 16302000 326040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90612e+03 1.22076e+04 5.69501e+01 5.99640e+01 -9.09701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53758e+04 -1.51688e+04 -1.26284e+05 3.15174e+04 -9.47667e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 9.70744e+01 1.98576e-04 DD step 16302499 load imb.: force 20.2% Step Time Lambda 16302500 326050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99822e+03 1.23024e+04 2.49925e+01 5.95659e+01 -9.07846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47259e+04 -1.52114e+04 -1.25337e+05 3.11706e+04 -9.41661e+04 Temperature Pressure (bar) Constr. rmsd 2.98162e+02 -4.79213e+01 1.82205e-04 DD step 16302999 load imb.: force 20.4% Step Time Lambda 16303000 326060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05397e+03 1.23394e+04 2.56771e+01 7.27802e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46651e+04 -1.52695e+04 -1.25700e+05 3.14822e+04 -9.42179e+04 Temperature Pressure (bar) Constr. rmsd 3.01142e+02 7.93972e+01 1.88550e-04 DD step 16303499 load imb.: force 20.8% Step Time Lambda 16303500 326070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85180e+03 1.22084e+04 3.12307e+01 6.07357e+01 -9.09894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52045e+04 -1.51690e+04 -1.26211e+05 3.14217e+04 -9.47890e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 3.81730e+01 1.94072e-04 DD step 16303999 load imb.: force 21.1% Step Time Lambda 16304000 326080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99882e+03 1.22100e+04 4.36583e+01 7.33043e+01 -9.11207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45527e+04 -1.51326e+04 -1.25480e+05 3.14323e+04 -9.40480e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 3.94773e+01 2.04776e-04 DD step 16304499 load imb.: force 18.8% Step Time Lambda 16304500 326090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13945e+03 1.25875e+04 1.58974e+01 5.03275e+01 -9.08947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55662e+04 -1.54709e+04 -1.26139e+05 3.12220e+04 -9.49166e+04 Temperature Pressure (bar) Constr. rmsd 2.98654e+02 2.54921e+01 1.91529e-04 DD step 16304999 load imb.: force 18.9% Step Time Lambda 16305000 326100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07128e+03 1.23003e+04 3.12501e+01 6.75422e+01 -9.13700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46722e+04 -1.51935e+04 -1.25765e+05 3.15795e+04 -9.41858e+04 Temperature Pressure (bar) Constr. rmsd 3.02073e+02 -2.77506e+01 1.99458e-04 DD step 16305499 load imb.: force 20.2% Step Time Lambda 16305500 326110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17968e+03 1.24562e+04 3.00649e+01 5.61855e+01 -9.12743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51567e+04 -1.53963e+04 -1.26105e+05 3.12992e+04 -9.48060e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 3.55666e+01 1.93739e-04 DD step 16305999 load imb.: force 18.5% Step Time Lambda 16306000 326120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99654e+03 1.22311e+04 3.79018e+01 8.97168e+01 -9.12385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46797e+04 -1.51040e+04 -1.25667e+05 3.12894e+04 -9.43776e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 -5.03564e+01 1.88610e-04 DD step 16306499 load imb.: force 21.0% Step Time Lambda 16306500 326130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99895e+03 1.24830e+04 2.89274e+01 7.21926e+01 -9.06283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54994e+04 -1.53014e+04 -1.25846e+05 3.11962e+04 -9.46499e+04 Temperature Pressure (bar) Constr. rmsd 2.98407e+02 5.09754e+01 1.92091e-04 DD step 16306999 load imb.: force 18.0% Step Time Lambda 16307000 326140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05876e+03 1.24079e+04 3.89926e+01 6.07671e+01 -9.07488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52903e+04 -1.53772e+04 -1.25850e+05 3.15539e+04 -9.42960e+04 Temperature Pressure (bar) Constr. rmsd 3.01829e+02 1.35697e+02 2.01642e-04 DD step 16307499 load imb.: force 18.2% Step Time Lambda 16307500 326150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20190e+03 1.21904e+04 2.45247e+01 6.08091e+01 -9.07626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48822e+04 -1.52037e+04 -1.25371e+05 3.13523e+04 -9.40186e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 2.67481e+01 2.00005e-04 DD step 16307999 load imb.: force 21.7% Step Time Lambda 16308000 326160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11328e+03 1.22455e+04 3.81541e+01 4.61072e+01 -9.10044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45531e+04 -1.52378e+04 -1.25352e+05 3.16675e+04 -9.36847e+04 Temperature Pressure (bar) Constr. rmsd 3.02915e+02 2.84312e+01 1.97073e-04 DD step 16308499 load imb.: force 19.4% Step Time Lambda 16308500 326170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05426e+03 1.21977e+04 2.97140e+01 5.25330e+01 -9.09784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50864e+04 -1.51098e+04 -1.25840e+05 3.13764e+04 -9.44640e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 1.75780e+01 1.95909e-04 DD step 16308999 load imb.: force 20.3% Step Time Lambda 16309000 326180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03588e+03 1.21905e+04 3.61408e+01 5.72927e+01 -9.09901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48519e+04 -1.53530e+04 -1.25875e+05 3.12971e+04 -9.45780e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 7.51907e+01 1.96194e-04 DD step 16309499 load imb.: force 18.3% Step Time Lambda 16309500 326190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97019e+03 1.21115e+04 3.90695e+01 5.95848e+01 -9.10059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48770e+04 -1.51875e+04 -1.25890e+05 3.12283e+04 -9.46618e+04 Temperature Pressure (bar) Constr. rmsd 2.98714e+02 9.26575e+01 1.88200e-04 DD step 16309999 load imb.: force 19.5% Step Time Lambda 16310000 326200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96857e+03 1.21185e+04 3.93438e+01 6.91444e+01 -9.09293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48274e+04 -1.52614e+04 -1.25822e+05 3.10950e+04 -9.47275e+04 Temperature Pressure (bar) Constr. rmsd 2.97439e+02 6.13235e+01 1.84652e-04 DD step 16310499 load imb.: force 20.5% Step Time Lambda 16310500 326210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10288e+03 1.21015e+04 2.26634e+01 7.23925e+01 -9.14332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39208e+04 -1.51789e+04 -1.25233e+05 3.11721e+04 -9.40614e+04 Temperature Pressure (bar) Constr. rmsd 2.98176e+02 -2.26270e+01 1.81775e-04 DD step 16310999 load imb.: force 19.3% Step Time Lambda 16311000 326220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22203e+03 1.21920e+04 4.53287e+01 4.19568e+01 -9.10831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45025e+04 -1.54168e+04 -1.25501e+05 3.16295e+04 -9.38715e+04 Temperature Pressure (bar) Constr. rmsd 3.02552e+02 9.68308e+00 1.93061e-04 DD step 16311499 load imb.: force 17.7% Step Time Lambda 16311500 326230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14243e+03 1.22476e+04 2.81766e+01 7.40446e+01 -9.12420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50214e+04 -1.52159e+04 -1.25987e+05 3.12666e+04 -9.47204e+04 Temperature Pressure (bar) Constr. rmsd 2.99081e+02 6.82111e+01 1.93660e-04 DD step 16311999 load imb.: force 20.5% Step Time Lambda 16312000 326240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14833e+03 1.22721e+04 3.01563e+01 7.45329e+01 -9.12961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47552e+04 -1.52259e+04 -1.25752e+05 3.11853e+04 -9.45667e+04 Temperature Pressure (bar) Constr. rmsd 2.98303e+02 -6.37805e+01 1.88095e-04 DD step 16312499 load imb.: force 18.4% Step Time Lambda 16312500 326250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11896e+03 1.24640e+04 2.33129e+01 7.70583e+01 -9.10413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50412e+04 -1.53813e+04 -1.25780e+05 3.10701e+04 -9.47103e+04 Temperature Pressure (bar) Constr. rmsd 2.97201e+02 -4.66243e+01 1.93933e-04 DD step 16312999 load imb.: force 19.1% Step Time Lambda 16313000 326260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03620e+03 1.22208e+04 4.26002e+01 5.83987e+01 -9.12935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49751e+04 -1.51572e+04 -1.26068e+05 3.15252e+04 -9.45425e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 6.48630e+01 1.99348e-04 DD step 16313499 load imb.: force 18.7% Step Time Lambda 16313500 326270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11600e+03 1.22995e+04 4.02304e+01 9.07714e+01 -9.12804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49210e+04 -1.53239e+04 -1.25979e+05 3.17527e+04 -9.42261e+04 Temperature Pressure (bar) Constr. rmsd 3.03730e+02 -4.00359e+00 2.02397e-04 DD step 16313999 load imb.: force 19.4% Step Time Lambda 16314000 326280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97878e+03 1.21394e+04 3.12161e+01 6.25468e+01 -9.10387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46577e+04 -1.51773e+04 -1.25662e+05 3.11164e+04 -9.45453e+04 Temperature Pressure (bar) Constr. rmsd 2.97644e+02 -3.64622e+01 1.95733e-04 DD step 16314499 load imb.: force 20.3% Step Time Lambda 16314500 326290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99661e+03 1.21917e+04 2.71601e+01 7.10846e+01 -9.08570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48859e+04 -1.52503e+04 -1.25707e+05 3.12139e+04 -9.44929e+04 Temperature Pressure (bar) Constr. rmsd 2.98576e+02 9.59553e+01 1.88782e-04 DD step 16314999 load imb.: force 20.1% Step Time Lambda 16315000 326300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96453e+03 1.20261e+04 3.93203e+01 7.28295e+01 -9.12478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44282e+04 -1.52087e+04 -1.25782e+05 3.16345e+04 -9.41475e+04 Temperature Pressure (bar) Constr. rmsd 3.02600e+02 1.44039e+02 1.86952e-04 DD step 16315499 load imb.: force 19.7% Step Time Lambda 16315500 326310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12910e+03 1.24043e+04 3.06732e+01 6.30492e+01 -9.09968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53194e+04 -1.53756e+04 -1.26065e+05 3.15050e+04 -9.45597e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 3.21258e+01 1.95390e-04 DD step 16315999 load imb.: force 16.4% Step Time Lambda 16316000 326320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11611e+03 1.24696e+04 2.56172e+01 6.39462e+01 -9.11795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43139e+04 -1.52755e+04 -1.25094e+05 3.11432e+04 -9.39503e+04 Temperature Pressure (bar) Constr. rmsd 2.97900e+02 -4.28533e+00 1.90267e-04 DD step 16316499 load imb.: force 16.5% Step Time Lambda 16316500 326330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38720e+03 1.24165e+04 3.40797e+01 6.38626e+01 -9.07287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53871e+04 -1.55662e+04 -1.25780e+05 3.15191e+04 -9.42613e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 7.22949e+01 1.86990e-04 DD step 16316999 load imb.: force 20.3% Step Time Lambda 16317000 326340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17883e+03 1.21976e+04 2.95984e+01 7.15511e+01 -9.16629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45897e+04 -1.52910e+04 -1.26066e+05 3.16050e+04 -9.44610e+04 Temperature Pressure (bar) Constr. rmsd 3.02318e+02 1.17293e+01 2.05143e-04 DD step 16317499 load imb.: force 20.9% Step Time Lambda 16317500 326350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97823e+03 1.22329e+04 2.31413e+01 6.99381e+01 -9.14401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50625e+04 -1.53249e+04 -1.26523e+05 3.13935e+04 -9.51297e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 -4.97939e+01 1.95943e-04 DD step 16317999 load imb.: force 18.7% Step Time Lambda 16318000 326360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04274e+03 1.23329e+04 2.96464e+01 3.90820e+01 -9.12284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.52982e+04 -1.25805e+05 3.15228e+04 -9.42826e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 -2.52648e+01 2.03588e-04 DD step 16318499 load imb.: force 19.9% Step Time Lambda 16318500 326370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36641e+03 1.21678e+04 3.77147e+01 4.08981e+01 -9.12553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46292e+04 -1.53214e+04 -1.25593e+05 3.18389e+04 -9.37542e+04 Temperature Pressure (bar) Constr. rmsd 3.04554e+02 -3.89389e+00 1.97045e-04 DD step 16318999 load imb.: force 19.4% Step Time Lambda 16319000 326380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01403e+03 1.21513e+04 3.37820e+01 9.25618e+01 -9.11310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44382e+04 -1.52064e+04 -1.25484e+05 3.10457e+04 -9.44382e+04 Temperature Pressure (bar) Constr. rmsd 2.96967e+02 6.97033e+00 1.89314e-04 DD step 16319499 load imb.: force 17.1% Step Time Lambda 16319500 326390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98013e+03 1.23661e+04 2.30363e+01 6.99814e+01 -9.05179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52692e+04 -1.53326e+04 -1.25680e+05 3.13547e+04 -9.43258e+04 Temperature Pressure (bar) Constr. rmsd 2.99923e+02 2.04427e+01 1.95315e-04 DD step 16319999 load imb.: force 19.0% Step Time Lambda 16320000 326400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04487e+03 1.23273e+04 2.57098e+01 5.85096e+01 -9.10461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50536e+04 -1.52171e+04 -1.25860e+05 3.19603e+04 -9.39000e+04 Temperature Pressure (bar) Constr. rmsd 3.05716e+02 8.79338e+01 2.01845e-04 DD step 16320499 load imb.: force 19.8% Step Time Lambda 16320500 326410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12037e+03 1.22751e+04 2.80214e+01 6.01161e+01 -9.10926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49511e+04 -1.52622e+04 -1.25822e+05 3.15911e+04 -9.42312e+04 Temperature Pressure (bar) Constr. rmsd 3.02184e+02 -4.30337e+01 1.93301e-04 DD step 16320999 load imb.: force 17.2% Step Time Lambda 16321000 326420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12352e+03 1.22619e+04 3.19672e+01 5.13166e+01 -9.09122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50231e+04 -1.53793e+04 -1.25846e+05 3.16603e+04 -9.41855e+04 Temperature Pressure (bar) Constr. rmsd 3.02847e+02 6.54702e+00 2.06074e-04 DD step 16321499 load imb.: force 22.4% Step Time Lambda 16321500 326430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03070e+03 1.22346e+04 3.73211e+01 5.47902e+01 -9.10765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39601e+04 -1.52029e+04 -1.24882e+05 3.19502e+04 -9.29319e+04 Temperature Pressure (bar) Constr. rmsd 3.05619e+02 6.37203e+00 2.02042e-04 DD step 16321999 load imb.: force 19.4% Step Time Lambda 16322000 326440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15221e+03 1.22095e+04 3.29311e+01 7.58705e+01 -9.08764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40083e+04 -1.51297e+04 -1.24544e+05 3.11212e+04 -9.34226e+04 Temperature Pressure (bar) Constr. rmsd 2.97690e+02 -4.75118e+01 2.00483e-04 DD step 16322499 load imb.: force 18.4% Step Time Lambda 16322500 326450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07819e+03 1.23401e+04 2.92826e+01 7.03394e+01 -9.12236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48995e+04 -1.54759e+04 -1.26081e+05 3.15438e+04 -9.45373e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 -1.20976e+02 2.00418e-04 DD step 16322999 load imb.: force 18.4% Step Time Lambda 16323000 326460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14084e+03 1.22217e+04 3.93167e+01 5.08410e+01 -9.10714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45516e+04 -1.52504e+04 -1.25421e+05 3.11002e+04 -9.43205e+04 Temperature Pressure (bar) Constr. rmsd 2.97488e+02 -1.92281e+01 1.96606e-04 DD step 16323499 load imb.: force 20.8% Step Time Lambda 16323500 326470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17963e+03 1.21979e+04 2.64783e+01 6.28593e+01 -9.07384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45741e+04 -1.52492e+04 -1.25095e+05 3.11288e+04 -9.39660e+04 Temperature Pressure (bar) Constr. rmsd 2.97762e+02 -3.37649e+01 1.92956e-04 DD step 16323999 load imb.: force 21.2% Step Time Lambda 16324000 326480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96002e+03 1.22362e+04 2.31215e+01 6.63833e+01 -9.09844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46796e+04 -1.53320e+04 -1.25710e+05 3.13682e+04 -9.43420e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 -2.49989e+01 2.10310e-04 DD step 16324499 load imb.: force 16.6% Step Time Lambda 16324500 326490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26185e+03 1.22373e+04 2.77365e+01 6.74290e+01 -9.09401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47588e+04 -1.53522e+04 -1.25457e+05 3.18009e+04 -9.36559e+04 Temperature Pressure (bar) Constr. rmsd 3.04191e+02 6.29647e+01 2.00992e-04 DD step 16324999 load imb.: force 20.5% Step Time Lambda 16325000 326500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03113e+03 1.22512e+04 4.28217e+01 5.72888e+01 -9.08214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49749e+04 -1.53304e+04 -1.25744e+05 3.13497e+04 -9.43946e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 -7.17179e+00 1.89773e-04 DD step 16325499 load imb.: force 20.8% Step Time Lambda 16325500 326510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06180e+03 1.21847e+04 2.59414e+01 7.12922e+01 -9.12395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55019e+04 -1.52883e+04 -1.26686e+05 3.10363e+04 -9.56497e+04 Temperature Pressure (bar) Constr. rmsd 2.96877e+02 2.94680e+01 1.91328e-04 DD step 16325999 load imb.: force 20.4% Step Time Lambda 16326000 326520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13131e+03 1.22219e+04 3.20654e+01 5.74918e+01 -9.04954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48313e+04 -1.54062e+04 -1.25290e+05 3.15255e+04 -9.37647e+04 Temperature Pressure (bar) Constr. rmsd 3.01557e+02 5.61662e+01 1.94045e-04 DD step 16326499 load imb.: force 21.1% Step Time Lambda 16326500 326530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99224e+03 1.24094e+04 2.16378e+01 5.46210e+01 -9.12364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48369e+04 -1.54147e+04 -1.26010e+05 3.13377e+04 -9.46726e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 -3.81220e+01 1.99177e-04 DD step 16326999 load imb.: force 20.2% Step Time Lambda 16327000 326540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96230e+03 1.23847e+04 3.65318e+01 5.78919e+01 -9.10824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48706e+04 -1.53496e+04 -1.25861e+05 3.14856e+04 -9.43755e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 2.34103e+01 1.98806e-04 DD step 16327499 load imb.: force 18.3% Step Time Lambda 16327500 326550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89937e+03 1.22062e+04 4.07369e+01 5.04923e+01 -9.09311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45997e+04 -1.51081e+04 -1.25442e+05 3.14279e+04 -9.40142e+04 Temperature Pressure (bar) Constr. rmsd 3.00624e+02 -8.00562e+01 1.95394e-04 DD step 16327999 load imb.: force 18.4% Step Time Lambda 16328000 326560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05233e+03 1.21372e+04 3.09443e+01 9.81150e+01 -9.12962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45117e+04 -1.51879e+04 -1.25677e+05 3.17480e+04 -9.39291e+04 Temperature Pressure (bar) Constr. rmsd 3.03685e+02 -6.66972e+01 2.00001e-04 DD step 16328499 load imb.: force 17.7% Step Time Lambda 16328500 326570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03149e+03 1.21330e+04 2.60287e+01 5.48580e+01 -9.08784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46209e+04 -1.51778e+04 -1.25432e+05 3.13779e+04 -9.40538e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 6.49867e+01 2.04676e-04 DD step 16328999 load imb.: force 17.6% Step Time Lambda 16329000 326580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13014e+03 1.19892e+04 2.68736e+01 9.15404e+01 -9.15750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39522e+04 -1.51209e+04 -1.25410e+05 3.08971e+04 -9.45131e+04 Temperature Pressure (bar) Constr. rmsd 2.95546e+02 1.42695e+00 1.96401e-04 DD step 16329499 load imb.: force 19.4% Step Time Lambda 16329500 326590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07667e+03 1.22766e+04 3.80705e+01 5.88582e+01 -9.07412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49781e+04 -1.52470e+04 -1.25516e+05 3.15590e+04 -9.39570e+04 Temperature Pressure (bar) Constr. rmsd 3.01877e+02 4.13657e+01 1.86338e-04 DD step 16329999 load imb.: force 18.2% Step Time Lambda 16330000 326600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11905e+03 1.22253e+04 2.95442e+01 6.94223e+01 -9.10560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42712e+04 -1.52753e+04 -1.25159e+05 3.15666e+04 -9.35925e+04 Temperature Pressure (bar) Constr. rmsd 3.01950e+02 1.48335e+01 1.99569e-04 DD step 16330499 load imb.: force 20.7% Step Time Lambda 16330500 326610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05531e+03 1.22639e+04 2.01888e+01 6.21164e+01 -9.08233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52961e+04 -1.54046e+04 -1.26122e+05 3.12932e+04 -9.48292e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 2.54474e+01 1.83191e-04 DD step 16330999 load imb.: force 19.5% Step Time Lambda 16331000 326620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01515e+03 1.22232e+04 1.97283e+01 5.56045e+01 -9.10968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44485e+04 -1.52600e+04 -1.25492e+05 3.11448e+04 -9.43468e+04 Temperature Pressure (bar) Constr. rmsd 2.97915e+02 3.31730e+00 1.85360e-04 DD step 16331499 load imb.: force 21.7% Step Time Lambda 16331500 326630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96203e+03 1.21408e+04 5.15197e+01 4.78307e+01 -9.08907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48478e+04 -1.51089e+04 -1.25645e+05 3.10615e+04 -9.45837e+04 Temperature Pressure (bar) Constr. rmsd 2.97118e+02 -4.80887e+01 1.95346e-04 DD step 16331999 load imb.: force 19.0% Step Time Lambda 16332000 326640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16624e+03 1.20876e+04 2.77225e+01 4.71218e+01 -9.12650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47213e+04 -1.51766e+04 -1.25834e+05 3.12462e+04 -9.45881e+04 Temperature Pressure (bar) Constr. rmsd 2.98885e+02 -1.14217e+01 2.00150e-04 DD step 16332499 load imb.: force 20.6% Step Time Lambda 16332500 326650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93269e+03 1.19066e+04 3.03404e+01 6.17598e+01 -9.12077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39021e+04 -1.50184e+04 -1.25197e+05 3.19937e+04 -9.32030e+04 Temperature Pressure (bar) Constr. rmsd 3.06035e+02 -3.17279e+00 1.94897e-04 DD step 16332999 load imb.: force 20.3% Step Time Lambda 16333000 326660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07127e+03 1.22258e+04 2.20554e+01 5.72868e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45375e+04 -1.51364e+04 -1.25574e+05 3.14806e+04 -9.40935e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 -2.87848e+01 2.02968e-04 DD step 16333499 load imb.: force 20.1% Step Time Lambda 16333500 326670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94633e+03 1.24140e+04 4.13788e+01 5.93312e+01 -9.11036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50910e+04 -1.54315e+04 -1.26165e+05 3.14647e+04 -9.47004e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 3.25688e+00 1.95063e-04 DD step 16333999 load imb.: force 23.1% Step Time Lambda 16334000 326680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11544e+03 1.22113e+04 3.11960e+01 6.45043e+01 -9.19940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48842e+04 -1.53189e+04 -1.26775e+05 3.14028e+04 -9.53717e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 3.70371e+00 1.94228e-04 DD step 16334499 load imb.: force 20.6% Step Time Lambda 16334500 326690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12045e+03 1.24682e+04 2.61690e+01 5.43610e+01 -9.08644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54951e+04 -1.53872e+04 -1.26077e+05 3.15701e+04 -9.45074e+04 Temperature Pressure (bar) Constr. rmsd 3.01983e+02 -1.44576e+01 2.02557e-04 DD step 16334999 load imb.: force 20.3% Step Time Lambda 16335000 326700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05080e+03 1.23623e+04 2.73007e+01 6.13696e+01 -9.09199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49692e+04 -1.53080e+04 -1.25695e+05 3.14074e+04 -9.42878e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 -9.37655e+01 1.89591e-04 DD step 16335499 load imb.: force 18.6% Step Time Lambda 16335500 326710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88705e+03 1.23396e+04 4.79598e+01 7.56907e+01 -9.12163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52226e+04 -1.53578e+04 -1.26446e+05 3.19081e+04 -9.45383e+04 Temperature Pressure (bar) Constr. rmsd 3.05217e+02 4.50004e+01 2.09594e-04 DD step 16335999 load imb.: force 20.3% Step Time Lambda 16336000 326720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91600e+03 1.23994e+04 1.99719e+01 4.34992e+01 -9.09023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49357e+04 -1.52495e+04 -1.25709e+05 3.13368e+04 -9.43718e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 -1.40018e+01 2.02008e-04 DD step 16336499 load imb.: force 18.8% Step Time Lambda 16336500 326730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04492e+03 1.24244e+04 3.12427e+01 5.75305e+01 -9.07606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47188e+04 -1.52404e+04 -1.25162e+05 3.13498e+04 -9.38119e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 -7.10371e+01 1.94899e-04 DD step 16336999 load imb.: force 19.1% Step Time Lambda 16337000 326740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11866e+03 1.20288e+04 2.36391e+01 8.15301e+01 -9.11354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44800e+04 -1.51631e+04 -1.25526e+05 3.10331e+04 -9.44927e+04 Temperature Pressure (bar) Constr. rmsd 2.96847e+02 -1.95880e+01 1.87701e-04 DD step 16337499 load imb.: force 18.1% Step Time Lambda 16337500 326750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20813e+03 1.23270e+04 2.56709e+01 8.78873e+01 -9.14663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44576e+04 -1.52940e+04 -1.25569e+05 3.14127e+04 -9.41565e+04 Temperature Pressure (bar) Constr. rmsd 3.00478e+02 7.24002e+01 1.97827e-04 DD step 16337999 load imb.: force 18.7% Step Time Lambda 16338000 326760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99326e+03 1.22988e+04 5.49753e+01 7.03121e+01 -9.12298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46561e+04 -1.53096e+04 -1.25778e+05 3.18548e+04 -9.39234e+04 Temperature Pressure (bar) Constr. rmsd 3.04706e+02 -3.69559e+01 1.99000e-04 DD step 16338499 load imb.: force 18.7% Step Time Lambda 16338500 326770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29392e+03 1.21688e+04 4.48004e+01 7.16834e+01 -9.11588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47827e+04 -1.53232e+04 -1.25685e+05 3.17078e+04 -9.39777e+04 Temperature Pressure (bar) Constr. rmsd 3.03301e+02 -1.89262e+01 1.91682e-04 DD step 16338999 load imb.: force 16.8% Step Time Lambda 16339000 326780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05842e+03 1.20769e+04 4.19906e+01 4.66879e+01 -9.14023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41988e+04 -1.51502e+04 -1.25527e+05 3.13642e+04 -9.41632e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 -2.67198e+01 1.92260e-04 DD step 16339499 load imb.: force 16.6% Step Time Lambda 16339500 326790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04163e+03 1.25177e+04 3.59720e+01 5.54816e+01 -9.10666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48105e+04 -1.53024e+04 -1.25529e+05 3.15464e+04 -9.39822e+04 Temperature Pressure (bar) Constr. rmsd 3.01757e+02 -8.62505e+01 1.98756e-04 DD step 16339999 load imb.: force 22.9% Step Time Lambda 16340000 326800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98219e+03 1.24084e+04 3.20835e+01 6.95867e+01 -9.04322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46986e+04 -1.53702e+04 -1.25009e+05 3.09165e+04 -9.40922e+04 Temperature Pressure (bar) Constr. rmsd 2.95731e+02 5.94912e+01 2.00490e-04 DD step 16340499 load imb.: force 20.4% Step Time Lambda 16340500 326810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01471e+03 1.22971e+04 4.29453e+01 6.41254e+01 -9.07272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43952e+04 -1.50970e+04 -1.24801e+05 3.16827e+04 -9.31178e+04 Temperature Pressure (bar) Constr. rmsd 3.03060e+02 3.07974e+01 1.97938e-04 DD step 16340999 load imb.: force 20.0% Step Time Lambda 16341000 326820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04850e+03 1.23751e+04 2.74603e+01 4.92456e+01 -9.10904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44219e+04 -1.52601e+04 -1.25272e+05 3.16678e+04 -9.36043e+04 Temperature Pressure (bar) Constr. rmsd 3.02918e+02 1.26054e+01 1.90000e-04 DD step 16341499 load imb.: force 17.7% Step Time Lambda 16341500 326830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79543e+03 1.23473e+04 2.84587e+01 5.47271e+01 -9.07919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44681e+04 -1.51979e+04 -1.25232e+05 3.06671e+04 -9.45649e+04 Temperature Pressure (bar) Constr. rmsd 2.93345e+02 -7.02998e+01 1.94945e-04 DD step 16341999 load imb.: force 18.3% Step Time Lambda 16342000 326840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07388e+03 1.22536e+04 3.36762e+01 5.53662e+01 -9.13685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50493e+04 -1.52846e+04 -1.26286e+05 3.14641e+04 -9.48218e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 -9.09429e+01 2.01104e-04 DD step 16342499 load imb.: force 19.6% Step Time Lambda 16342500 326850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93869e+03 1.24846e+04 3.37376e+01 6.66733e+01 -9.09497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54522e+04 -1.53119e+04 -1.26190e+05 3.13669e+04 -9.48231e+04 Temperature Pressure (bar) Constr. rmsd 3.00040e+02 4.99754e+01 1.98566e-04 DD step 16342999 load imb.: force 18.3% Step Time Lambda 16343000 326860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27979e+03 1.20883e+04 3.79109e+01 6.22956e+01 -9.13486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44706e+04 -1.51988e+04 -1.25550e+05 3.14943e+04 -9.40555e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -3.92118e+01 2.01336e-04 DD step 16343499 load imb.: force 17.8% Step Time Lambda 16343500 326870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14203e+03 1.20497e+04 3.59963e+01 4.25464e+01 -9.12766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44386e+04 -1.50839e+04 -1.25529e+05 3.16687e+04 -9.38600e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 -2.29041e+01 2.03074e-04 DD step 16343999 load imb.: force 19.8% Step Time Lambda 16344000 326880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93040e+03 1.20354e+04 2.87251e+01 7.08924e+01 -9.08708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46543e+04 -1.51364e+04 -1.25596e+05 3.11394e+04 -9.44568e+04 Temperature Pressure (bar) Constr. rmsd 2.97863e+02 4.58561e+01 1.88493e-04 DD step 16344499 load imb.: force 25.3% Step Time Lambda 16344500 326890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97838e+03 1.21023e+04 4.35258e+01 6.64183e+01 -9.09584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44883e+04 -1.51844e+04 -1.25440e+05 3.15288e+04 -9.39116e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 -4.07275e+01 2.01035e-04 DD step 16344999 load imb.: force 19.8% Step Time Lambda 16345000 326900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23860e+03 1.20942e+04 3.35791e+01 5.26779e+01 -9.16728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45971e+04 -1.53075e+04 -1.26158e+05 3.08633e+04 -9.52951e+04 Temperature Pressure (bar) Constr. rmsd 2.95222e+02 -7.33422e+01 1.81399e-04 DD step 16345499 load imb.: force 18.8% Step Time Lambda 16345500 326910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98991e+03 1.23023e+04 3.53311e+01 8.21765e+01 -9.15398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44756e+04 -1.51911e+04 -1.25797e+05 3.12901e+04 -9.45068e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 -1.14799e+02 1.93419e-04 DD step 16345999 load imb.: force 18.0% Step Time Lambda 16346000 326920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11177e+03 1.22817e+04 3.25127e+01 5.36679e+01 -9.12858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49264e+04 -1.53661e+04 -1.26099e+05 3.15834e+04 -9.45153e+04 Temperature Pressure (bar) Constr. rmsd 3.02110e+02 -5.52378e+00 1.97100e-04 DD step 16346499 load imb.: force 20.6% Step Time Lambda 16346500 326930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94756e+03 1.24308e+04 4.27060e+01 5.27179e+01 -9.11344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45623e+04 -1.52874e+04 -1.25510e+05 3.14866e+04 -9.40237e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 1.12352e+00 1.95855e-04 DD step 16346999 load imb.: force 18.1% Step Time Lambda 16347000 326940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06464e+03 1.20991e+04 3.33423e+01 6.26460e+01 -9.05895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45450e+04 -1.51325e+04 -1.25007e+05 3.10840e+04 -9.39232e+04 Temperature Pressure (bar) Constr. rmsd 2.97333e+02 4.10746e+01 1.92269e-04 DD step 16347499 load imb.: force 18.6% Step Time Lambda 16347500 326950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19464e+03 1.21972e+04 3.57860e+01 7.14410e+01 -9.13306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50487e+04 -1.52836e+04 -1.26164e+05 3.11526e+04 -9.50111e+04 Temperature Pressure (bar) Constr. rmsd 2.97990e+02 -2.05565e+01 2.07905e-04 DD step 16347999 load imb.: force 18.6% Step Time Lambda 16348000 326960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12492e+03 1.22345e+04 3.77370e+01 5.77047e+01 -9.13060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43665e+04 -1.52259e+04 -1.25444e+05 3.17536e+04 -9.36900e+04 Temperature Pressure (bar) Constr. rmsd 3.03739e+02 3.30812e+01 1.88328e-04 DD step 16348499 load imb.: force 18.8% Step Time Lambda 16348500 326970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10605e+03 1.23394e+04 3.39471e+01 7.00505e+01 -9.11664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51696e+04 -1.53183e+04 -1.26105e+05 3.13838e+04 -9.47210e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 -1.90418e+01 1.98248e-04 DD step 16348999 load imb.: force 18.9% Step Time Lambda 16349000 326980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00270e+03 1.22209e+04 3.44905e+01 6.92216e+01 -9.13593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47155e+04 -1.51929e+04 -1.25940e+05 3.15304e+04 -9.44100e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 4.58616e+01 1.97394e-04 DD step 16349499 load imb.: force 21.5% Step Time Lambda 16349500 326990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87860e+03 1.20572e+04 2.51271e+01 6.39551e+01 -9.09212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48025e+04 -1.50261e+04 -1.25725e+05 3.11275e+04 -9.45974e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 -1.00896e+02 1.91514e-04 DD step 16349999 load imb.: force 17.5% Step Time Lambda 16350000 327000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12208e+03 1.23994e+04 3.41524e+01 4.91440e+01 -9.10143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49601e+04 -1.54333e+04 -1.25803e+05 3.13198e+04 -9.44831e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 -8.39302e+00 2.02237e-04 DD step 16350499 load imb.: force 20.1% Step Time Lambda 16350500 327010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91967e+03 1.21973e+04 4.05801e+01 5.19149e+01 -9.09752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43366e+04 -1.52202e+04 -1.25323e+05 3.19934e+04 -9.33292e+04 Temperature Pressure (bar) Constr. rmsd 3.06033e+02 -5.35995e+01 2.09058e-04 DD step 16350999 load imb.: force 17.9% Step Time Lambda 16351000 327020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07014e+03 1.22012e+04 3.14721e+01 5.99285e+01 -9.09926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48305e+04 -1.50623e+04 -1.25523e+05 3.13842e+04 -9.41385e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 1.02297e+01 1.97745e-04 DD step 16351499 load imb.: force 17.4% Step Time Lambda 16351500 327030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96542e+03 1.21402e+04 2.37219e+01 4.10691e+01 -9.08153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48555e+04 -1.53646e+04 -1.25865e+05 3.19304e+04 -9.39346e+04 Temperature Pressure (bar) Constr. rmsd 3.05430e+02 4.42725e+01 1.95347e-04 DD step 16351999 load imb.: force 20.1% Step Time Lambda 16352000 327040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99234e+03 1.21847e+04 3.80393e+01 7.35174e+01 -9.04016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53579e+04 -1.52803e+04 -1.25751e+05 3.12880e+04 -9.44633e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 6.04925e+01 2.06686e-04 DD step 16352499 load imb.: force 18.8% Step Time Lambda 16352500 327050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04110e+03 1.21764e+04 2.45731e+01 7.08220e+01 -9.08015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44313e+04 -1.52848e+04 -1.25205e+05 3.14567e+04 -9.37480e+04 Temperature Pressure (bar) Constr. rmsd 3.00899e+02 -1.11611e+02 1.90328e-04 DD step 16352999 load imb.: force 21.7% Step Time Lambda 16353000 327060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02654e+03 1.23887e+04 2.87545e+01 7.68155e+01 -9.10662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49859e+04 -1.53281e+04 -1.25859e+05 3.14153e+04 -9.44440e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 4.32569e-01 2.05556e-04 DD step 16353499 load imb.: force 22.3% Step Time Lambda 16353500 327070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16813e+03 1.21385e+04 2.45888e+01 6.96393e+01 -9.16671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44609e+04 -1.51473e+04 -1.25874e+05 3.08072e+04 -9.50671e+04 Temperature Pressure (bar) Constr. rmsd 2.94686e+02 -8.14538e+00 1.99971e-04 DD step 16353999 load imb.: force 18.9% Step Time Lambda 16354000 327080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04103e+03 1.21596e+04 2.96586e+01 6.51596e+01 -9.16908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40861e+04 -1.51592e+04 -1.25641e+05 3.14888e+04 -9.41520e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 4.14726e+00 2.06743e-04 DD step 16354499 load imb.: force 17.8% Step Time Lambda 16354500 327090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08338e+03 1.21437e+04 2.68340e+01 4.68312e+01 -9.11521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48075e+04 -1.52087e+04 -1.25868e+05 3.15481e+04 -9.43195e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 6.25344e+01 1.95837e-04 DD step 16354999 load imb.: force 18.4% Step Time Lambda 16355000 327100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10986e+03 1.21128e+04 1.90229e+01 7.77881e+01 -9.15123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42898e+04 -1.51569e+04 -1.25640e+05 3.14100e+04 -9.42295e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 4.64768e+01 1.92675e-04 DD step 16355499 load imb.: force 19.5% Step Time Lambda 16355500 327110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28383e+03 1.21579e+04 4.02872e+01 7.17210e+01 -9.12598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50131e+04 -1.53333e+04 -1.26052e+05 3.14695e+04 -9.45830e+04 Temperature Pressure (bar) Constr. rmsd 3.01021e+02 8.08450e+01 2.06400e-04 DD step 16355999 load imb.: force 22.7% Step Time Lambda 16356000 327120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91770e+03 1.22700e+04 2.76368e+01 4.67464e+01 -9.06755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46235e+04 -1.51294e+04 -1.25166e+05 3.13813e+04 -9.37850e+04 Temperature Pressure (bar) Constr. rmsd 3.00177e+02 7.85481e+01 1.92372e-04 DD step 16356499 load imb.: force 18.4% Step Time Lambda 16356500 327130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98185e+03 1.22174e+04 2.88479e+01 6.85818e+01 -9.09222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44075e+04 -1.51358e+04 -1.25169e+05 3.18185e+04 -9.33504e+04 Temperature Pressure (bar) Constr. rmsd 3.04359e+02 -9.68637e+01 1.97903e-04 DD step 16356999 load imb.: force 20.4% Step Time Lambda 16357000 327140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91342e+03 1.23245e+04 2.72633e+01 6.11872e+01 -9.12953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44314e+04 -1.51385e+04 -1.25539e+05 3.15623e+04 -9.39766e+04 Temperature Pressure (bar) Constr. rmsd 3.01909e+02 -2.59694e+01 1.99737e-04 DD step 16357499 load imb.: force 19.6% Step Time Lambda 16357500 327150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85646e+03 1.22157e+04 2.24492e+01 4.39111e+01 -9.11310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51318e+04 -1.52258e+04 -1.26350e+05 3.17505e+04 -9.45995e+04 Temperature Pressure (bar) Constr. rmsd 3.03709e+02 3.39726e+00 1.96076e-04 DD step 16357999 load imb.: force 24.9% Step Time Lambda 16358000 327160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08953e+03 1.22537e+04 2.92887e+01 7.56013e+01 -9.12062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50799e+04 -1.53055e+04 -1.26143e+05 3.14914e+04 -9.46520e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 4.15791e+01 1.88770e-04 DD step 16358499 load imb.: force 18.1% Step Time Lambda 16358500 327170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20785e+03 1.22517e+04 4.64995e+01 4.83964e+01 -9.08026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43837e+04 -1.52379e+04 -1.24870e+05 3.15234e+04 -9.33464e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 -7.66882e+00 2.11333e-04 DD step 16358999 load imb.: force 18.0% Step Time Lambda 16359000 327180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05883e+03 1.19453e+04 2.16854e+01 4.60566e+01 -9.09677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45002e+04 -1.51512e+04 -1.25547e+05 3.16937e+04 -9.38535e+04 Temperature Pressure (bar) Constr. rmsd 3.03166e+02 5.82052e+01 1.99151e-04 DD step 16359499 load imb.: force 16.4% Step Time Lambda 16359500 327190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00474e+03 1.24349e+04 2.86962e+01 5.70299e+01 -9.14534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52979e+04 -1.52653e+04 -1.26491e+05 3.12340e+04 -9.52572e+04 Temperature Pressure (bar) Constr. rmsd 2.98768e+02 3.80176e+00 1.95247e-04 DD step 16359999 load imb.: force 20.8% Step Time Lambda 16360000 327200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14991e+03 1.21333e+04 2.39592e+01 5.21337e+01 -9.13578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50655e+04 -1.52917e+04 -1.26356e+05 3.14055e+04 -9.49502e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 1.10732e+01 1.98974e-04 DD step 16360499 load imb.: force 20.4% Step Time Lambda 16360500 327210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09024e+03 1.22104e+04 4.58982e+01 5.08095e+01 -9.15717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47290e+04 -1.52069e+04 -1.26110e+05 3.10280e+04 -9.50822e+04 Temperature Pressure (bar) Constr. rmsd 2.96798e+02 -5.32715e+01 1.98782e-04 DD step 16360999 load imb.: force 19.1% Step Time Lambda 16361000 327220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11201e+03 1.22574e+04 3.82074e+01 5.19531e+01 -9.14629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50395e+04 -1.53716e+04 -1.26414e+05 3.12439e+04 -9.51705e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 -2.29575e+01 1.92429e-04 DD step 16361499 load imb.: force 19.2% Step Time Lambda 16361500 327230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14963e+03 1.23456e+04 2.36326e+01 6.59473e+01 -9.14285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49341e+04 -1.52935e+04 -1.26071e+05 3.12046e+04 -9.48665e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 -9.36889e+00 2.00805e-04 DD step 16361999 load imb.: force 19.4% Step Time Lambda 16362000 327240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12505e+03 1.22756e+04 2.21842e+01 6.02927e+01 -9.14413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46887e+04 -1.52651e+04 -1.25912e+05 3.12315e+04 -9.46805e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 -1.87605e+01 1.99731e-04 DD step 16362499 load imb.: force 22.0% Step Time Lambda 16362500 327250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09643e+03 1.20237e+04 2.93995e+01 5.56838e+01 -9.14434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47382e+04 -1.52173e+04 -1.26194e+05 3.08732e+04 -9.53205e+04 Temperature Pressure (bar) Constr. rmsd 2.95317e+02 6.71880e+01 1.96701e-04 DD step 16362999 load imb.: force 23.8% Step Time Lambda 16363000 327260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02965e+03 1.23686e+04 2.31894e+01 4.90906e+01 -9.10151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55773e+04 -1.52526e+04 -1.26374e+05 3.09556e+04 -9.54188e+04 Temperature Pressure (bar) Constr. rmsd 2.96105e+02 6.73779e+00 1.95004e-04 DD step 16363499 load imb.: force 21.1% Step Time Lambda 16363500 327270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02897e+03 1.23526e+04 4.10309e+01 8.45393e+01 -9.12524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51438e+04 -1.53002e+04 -1.26189e+05 3.15902e+04 -9.45990e+04 Temperature Pressure (bar) Constr. rmsd 3.02176e+02 9.87465e+01 1.96442e-04 DD step 16363999 load imb.: force 16.9% Step Time Lambda 16364000 327280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81931e+03 1.22109e+04 4.29785e+01 5.82416e+01 -9.16681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47267e+04 -1.52207e+04 -1.26484e+05 3.16117e+04 -9.48724e+04 Temperature Pressure (bar) Constr. rmsd 3.02381e+02 -4.32967e+01 1.99562e-04 DD step 16364499 load imb.: force 20.3% Step Time Lambda 16364500 327290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00823e+03 1.23102e+04 3.51042e+01 5.11666e+01 -9.11238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48077e+04 -1.53636e+04 -1.25890e+05 3.13379e+04 -9.45525e+04 Temperature Pressure (bar) Constr. rmsd 2.99763e+02 1.37073e+01 1.85695e-04 DD step 16364999 load imb.: force 19.0% Step Time Lambda 16365000 327300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07527e+03 1.22087e+04 4.80846e+01 6.93178e+01 -9.14796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45074e+04 -1.50959e+04 -1.25682e+05 3.07987e+04 -9.48828e+04 Temperature Pressure (bar) Constr. rmsd 2.94604e+02 -1.00733e+02 1.87821e-04 DD step 16365499 load imb.: force 22.7% Step Time Lambda 16365500 327310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94324e+03 1.22017e+04 1.66302e+01 7.01798e+01 -9.12697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46374e+04 -1.51651e+04 -1.25840e+05 3.12491e+04 -9.45914e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 -2.42135e+01 1.93653e-04 DD step 16365999 load imb.: force 24.1% Step Time Lambda 16366000 327320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78871e+03 1.23224e+04 4.67518e+01 6.45890e+01 -9.09599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52107e+04 -1.52500e+04 -1.26198e+05 3.15997e+04 -9.45985e+04 Temperature Pressure (bar) Constr. rmsd 3.02267e+02 5.21436e+01 1.93227e-04 DD step 16366499 load imb.: force 17.5% Step Time Lambda 16366500 327330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16910e+03 1.22077e+04 3.64925e+01 6.31887e+01 -9.07066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49871e+04 -1.53290e+04 -1.25546e+05 3.11531e+04 -9.43931e+04 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 3.97076e+01 1.98993e-04 DD step 16366999 load imb.: force 19.8% Step Time Lambda 16367000 327340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17415e+03 1.23862e+04 3.15248e+01 8.19432e+01 -9.12145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52835e+04 -1.52376e+04 -1.26062e+05 3.12062e+04 -9.48555e+04 Temperature Pressure (bar) Constr. rmsd 2.98502e+02 6.24717e+01 1.95114e-04 DD step 16367499 load imb.: force 22.4% Step Time Lambda 16367500 327350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18043e+03 1.22469e+04 1.39459e+01 6.46942e+01 -9.11707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47009e+04 -1.52971e+04 -1.25663e+05 3.11059e+04 -9.45569e+04 Temperature Pressure (bar) Constr. rmsd 2.97543e+02 1.23409e+01 1.89526e-04 DD step 16367999 load imb.: force 19.4% Step Time Lambda 16368000 327360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95350e+03 1.25038e+04 2.79343e+01 6.20987e+01 -9.17197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52205e+04 -1.51921e+04 -1.26585e+05 3.10146e+04 -9.55702e+04 Temperature Pressure (bar) Constr. rmsd 2.96670e+02 3.45444e+01 2.01233e-04 DD step 16368499 load imb.: force 17.0% Step Time Lambda 16368500 327370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91822e+03 1.22482e+04 3.51788e+01 5.05127e+01 -9.08520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48506e+04 -1.52476e+04 -1.25698e+05 3.06210e+04 -9.50770e+04 Temperature Pressure (bar) Constr. rmsd 2.92905e+02 7.13470e+01 1.88247e-04 DD step 16368999 load imb.: force 22.4% Step Time Lambda 16369000 327380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06592e+03 1.23310e+04 2.42440e+01 6.48060e+01 -9.13076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50207e+04 -1.52894e+04 -1.26132e+05 3.11268e+04 -9.50049e+04 Temperature Pressure (bar) Constr. rmsd 2.97743e+02 5.08899e+00 1.91443e-04 DD step 16369499 load imb.: force 21.4% Step Time Lambda 16369500 327390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13891e+03 1.22303e+04 3.62373e+01 5.61277e+01 -9.13531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46285e+04 -1.52697e+04 -1.25790e+05 3.13826e+04 -9.44071e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 1.64053e+02 1.88457e-04 DD step 16369999 load imb.: force 18.9% Step Time Lambda 16370000 327400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06079e+03 1.22286e+04 4.73981e+01 6.90478e+01 -9.11377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54887e+04 -1.53313e+04 -1.26552e+05 3.15333e+04 -9.50185e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 4.56073e-02 1.95433e-04 DD step 16370499 load imb.: force 17.9% Step Time Lambda 16370500 327410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02041e+03 1.23128e+04 3.10220e+01 7.52862e+01 -9.07799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44546e+04 -1.51989e+04 -1.24994e+05 3.12304e+04 -9.37634e+04 Temperature Pressure (bar) Constr. rmsd 2.98734e+02 5.74858e+01 2.02754e-04 DD step 16370999 load imb.: force 17.2% Step Time Lambda 16371000 327420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91995e+03 1.22646e+04 2.39889e+01 5.45788e+01 -9.08459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52827e+04 -1.50853e+04 -1.25951e+05 3.13318e+04 -9.46189e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 4.94643e+01 1.93149e-04 DD step 16371499 load imb.: force 22.0% Step Time Lambda 16371500 327430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81821e+03 1.22573e+04 3.85422e+01 6.44884e+01 -9.13343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46398e+04 -1.51503e+04 -1.25946e+05 3.11492e+04 -9.47967e+04 Temperature Pressure (bar) Constr. rmsd 2.97957e+02 2.22860e+01 1.90300e-04 DD step 16371999 load imb.: force 18.2% Step Time Lambda 16372000 327440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01661e+03 1.22433e+04 4.55243e+01 6.78120e+01 -9.14437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43570e+04 -1.52095e+04 -1.25637e+05 3.13202e+04 -9.43167e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 -6.66288e+01 1.99754e-04 DD step 16372499 load imb.: force 20.5% Step Time Lambda 16372500 327450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09920e+03 1.23379e+04 3.35229e+01 6.21819e+01 -9.10647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50399e+04 -1.52286e+04 -1.25800e+05 3.15123e+04 -9.42882e+04 Temperature Pressure (bar) Constr. rmsd 3.01430e+02 4.35954e+01 1.90746e-04 DD step 16372999 load imb.: force 21.1% Step Time Lambda 16373000 327460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11152e+03 1.23592e+04 3.46542e+01 7.19273e+01 -9.15990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54175e+04 -1.53524e+04 -1.26792e+05 3.13826e+04 -9.54091e+04 Temperature Pressure (bar) Constr. rmsd 3.00189e+02 -6.41299e+01 1.89818e-04 DD step 16373499 load imb.: force 18.9% Step Time Lambda 16373500 327470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13367e+03 1.21988e+04 3.75159e+01 5.48648e+01 -9.18367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45809e+04 -1.52569e+04 -1.26250e+05 3.09929e+04 -9.52567e+04 Temperature Pressure (bar) Constr. rmsd 2.96462e+02 -9.10012e+01 1.84782e-04 DD step 16373999 load imb.: force 17.5% Step Time Lambda 16374000 327480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90295e+03 1.22714e+04 2.93452e+01 7.36454e+01 -9.08184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51434e+04 -1.53069e+04 -1.25991e+05 3.14289e+04 -9.45624e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 2.42703e+01 1.99453e-04 DD step 16374499 load imb.: force 19.7% Step Time Lambda 16374500 327490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96351e+03 1.24763e+04 3.26261e+01 7.66348e+01 -9.14904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48870e+04 -1.53328e+04 -1.26161e+05 3.10911e+04 -9.50700e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 -1.20117e+02 1.85459e-04 DD step 16374999 load imb.: force 18.5% Step Time Lambda 16375000 327500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93749e+03 1.23962e+04 4.72609e+01 4.25620e+01 -9.11119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45615e+04 -1.53005e+04 -1.25550e+05 3.09704e+04 -9.45800e+04 Temperature Pressure (bar) Constr. rmsd 2.96247e+02 -4.27020e+01 1.93049e-04 DD step 16375499 load imb.: force 21.4% Step Time Lambda 16375500 327510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08084e+03 1.22145e+04 3.25230e+01 5.22758e+01 -9.12310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48066e+04 -1.53890e+04 -1.26046e+05 3.11795e+04 -9.48669e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 3.37729e+01 1.96772e-04 DD step 16375999 load imb.: force 16.9% Step Time Lambda 16376000 327520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06233e+03 1.19919e+04 4.92069e+01 4.80802e+01 -9.16713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45105e+04 -1.50081e+04 -1.26038e+05 3.14833e+04 -9.45550e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 1.75677e+01 2.06472e-04 DD step 16376499 load imb.: force 18.1% Step Time Lambda 16376500 327530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19581e+03 1.20450e+04 3.60018e+01 6.52699e+01 -9.14315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48770e+04 -1.52483e+04 -1.26215e+05 3.15761e+04 -9.46387e+04 Temperature Pressure (bar) Constr. rmsd 3.02040e+02 -4.23281e+01 1.93056e-04 DD step 16376999 load imb.: force 20.9% Step Time Lambda 16377000 327540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13890e+03 1.21202e+04 5.23069e+01 5.73494e+01 -9.13178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45287e+04 -1.53303e+04 -1.25808e+05 3.13986e+04 -9.44095e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 3.04922e+01 1.93854e-04 DD step 16377499 load imb.: force 18.9% Step Time Lambda 16377500 327550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00730e+03 1.22060e+04 3.42372e+01 6.93855e+01 -9.10312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49845e+04 -1.53360e+04 -1.26035e+05 3.13281e+04 -9.47067e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 1.08333e+01 1.90395e-04 DD step 16377999 load imb.: force 18.0% Step Time Lambda 16378000 327560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18603e+03 1.23649e+04 3.46846e+01 6.09469e+01 -9.14849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49057e+04 -1.53109e+04 -1.26055e+05 3.12684e+04 -9.47866e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 -5.37341e+01 1.94123e-04 DD step 16378499 load imb.: force 17.3% Step Time Lambda 16378500 327570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35507e+03 1.22983e+04 3.12615e+01 3.99277e+01 -9.16122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52242e+04 -1.52635e+04 -1.26375e+05 3.15640e+04 -9.48113e+04 Temperature Pressure (bar) Constr. rmsd 3.01925e+02 8.92446e+01 2.01527e-04 DD step 16378999 load imb.: force 20.2% Step Time Lambda 16379000 327580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41097e+03 1.23835e+04 4.90804e+01 7.60449e+01 -9.17587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45977e+04 -1.53696e+04 -1.25806e+05 3.17583e+04 -9.40481e+04 Temperature Pressure (bar) Constr. rmsd 3.03784e+02 2.26288e+01 1.93873e-04 DD step 16379499 load imb.: force 19.8% Step Time Lambda 16379500 327590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95919e+03 1.22163e+04 3.76403e+01 8.91036e+01 -9.13679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40544e+04 -1.52440e+04 -1.25364e+05 3.08896e+04 -9.44745e+04 Temperature Pressure (bar) Constr. rmsd 2.95474e+02 -4.98843e+01 1.85806e-04 DD step 16379999 load imb.: force 22.0% Step Time Lambda 16380000 327600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12386e+03 1.23461e+04 2.51373e+01 1.08225e+02 -9.14463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51307e+04 -1.52179e+04 -1.26192e+05 3.14450e+04 -9.47467e+04 Temperature Pressure (bar) Constr. rmsd 3.00787e+02 6.56183e+01 2.00025e-04 DD step 16380499 load imb.: force 18.2% Step Time Lambda 16380500 327610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15105e+03 1.24000e+04 3.04443e+01 5.40187e+01 -9.09586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49631e+04 -1.53281e+04 -1.25614e+05 3.12801e+04 -9.43342e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 4.10652e+01 1.85316e-04 DD step 16380999 load imb.: force 21.5% Step Time Lambda 16381000 327620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15541e+03 1.23750e+04 2.51874e+01 4.37261e+01 -9.06648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46483e+04 -1.53252e+04 -1.25039e+05 3.12057e+04 -9.38332e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 -3.85577e+01 2.13608e-04 DD step 16381499 load imb.: force 19.9% Step Time Lambda 16381500 327630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94755e+03 1.22545e+04 3.11810e+01 5.79033e+01 -9.08457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43637e+04 -1.53492e+04 -1.25267e+05 3.11124e+04 -9.41550e+04 Temperature Pressure (bar) Constr. rmsd 2.97605e+02 -5.38545e+01 2.00265e-04 DD step 16381999 load imb.: force 19.1% Step Time Lambda 16382000 327640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22774e+03 1.22478e+04 3.27545e+01 4.54354e+01 -9.14754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47700e+04 -1.52616e+04 -1.25953e+05 3.18208e+04 -9.41324e+04 Temperature Pressure (bar) Constr. rmsd 3.04381e+02 8.44886e+01 1.97696e-04 DD step 16382499 load imb.: force 19.1% Step Time Lambda 16382500 327650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85842e+03 1.23286e+04 3.41663e+01 8.82267e+01 -9.06825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49517e+04 -1.52065e+04 -1.25531e+05 3.12939e+04 -9.42375e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 1.86926e+01 1.86775e-04 DD step 16382999 load imb.: force 18.8% Step Time Lambda 16383000 327660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14205e+03 1.24361e+04 4.73913e+01 6.31970e+01 -9.14656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50940e+04 -1.54643e+04 -1.26335e+05 3.09725e+04 -9.53626e+04 Temperature Pressure (bar) Constr. rmsd 2.96267e+02 7.33450e+01 1.90556e-04 DD step 16383499 load imb.: force 19.1% Step Time Lambda 16383500 327670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13024e+03 1.20830e+04 3.56215e+01 6.64538e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41559e+04 -1.51675e+04 -1.25167e+05 3.08222e+04 -9.43444e+04 Temperature Pressure (bar) Constr. rmsd 2.94829e+02 5.52335e+01 2.02067e-04 DD step 16383999 load imb.: force 19.5% Step Time Lambda 16384000 327680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08314e+03 1.20231e+04 2.55386e+01 6.32182e+01 -9.09531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42555e+04 -1.53435e+04 -1.25357e+05 3.18974e+04 -9.34597e+04 Temperature Pressure (bar) Constr. rmsd 3.05114e+02 -3.40219e+01 2.02216e-04 DD step 16384499 load imb.: force 20.9% Step Time Lambda 16384500 327690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96860e+03 1.22820e+04 4.52066e+01 5.99482e+01 -9.03304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49449e+04 -1.52685e+04 -1.25188e+05 3.13761e+04 -9.38120e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 -2.49589e+01 1.89848e-04 DD step 16384999 load imb.: force 17.2% Step Time Lambda 16385000 327700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01613e+03 1.22256e+04 3.71498e+01 5.96069e+01 -9.08024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45274e+04 -1.51613e+04 -1.25153e+05 3.12359e+04 -9.39168e+04 Temperature Pressure (bar) Constr. rmsd 2.98786e+02 -1.99188e+01 1.94736e-04 DD step 16385499 load imb.: force 18.3% Step Time Lambda 16385500 327710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29546e+03 1.23328e+04 3.04806e+01 6.98714e+01 -9.10645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48876e+04 -1.54884e+04 -1.25712e+05 3.15149e+04 -9.41969e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 2.74772e+01 1.98600e-04 DD step 16385999 load imb.: force 19.2% Step Time Lambda 16386000 327720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18462e+03 1.22066e+04 2.77732e+01 5.26965e+01 -9.12292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47297e+04 -1.52573e+04 -1.25745e+05 3.11211e+04 -9.46234e+04 Temperature Pressure (bar) Constr. rmsd 2.97689e+02 -1.91371e+01 1.92656e-04 DD step 16386499 load imb.: force 19.2% Step Time Lambda 16386500 327730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14373e+03 1.24366e+04 3.87473e+01 8.51699e+01 -9.11499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52298e+04 -1.54649e+04 -1.26140e+05 3.08325e+04 -9.53078e+04 Temperature Pressure (bar) Constr. rmsd 2.94928e+02 -1.42011e+01 2.00840e-04 DD step 16386999 load imb.: force 20.4% Step Time Lambda 16387000 327740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93041e+03 1.25011e+04 3.28243e+01 7.33869e+01 -9.10603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56493e+04 -1.54470e+04 -1.26619e+05 3.16281e+04 -9.49907e+04 Temperature Pressure (bar) Constr. rmsd 3.02538e+02 6.26444e+01 1.95186e-04 DD step 16387499 load imb.: force 22.1% Step Time Lambda 16387500 327750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04305e+03 1.24135e+04 3.99734e+01 6.29038e+01 -9.11517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43751e+04 -1.52889e+04 -1.25256e+05 3.15236e+04 -9.37327e+04 Temperature Pressure (bar) Constr. rmsd 3.01539e+02 -1.05294e+02 1.87869e-04 DD step 16387999 load imb.: force 18.8% Step Time Lambda 16388000 327760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05994e+03 1.23042e+04 3.25959e+01 6.91900e+01 -9.14864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48517e+04 -1.53682e+04 -1.26240e+05 3.09373e+04 -9.53032e+04 Temperature Pressure (bar) Constr. rmsd 2.95930e+02 -3.93066e+01 1.91283e-04 DD step 16388499 load imb.: force 22.1% Step Time Lambda 16388500 327770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94910e+03 1.22122e+04 3.01328e+01 5.12345e+01 -9.13167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48142e+04 -1.51355e+04 -1.26024e+05 3.12082e+04 -9.48156e+04 Temperature Pressure (bar) Constr. rmsd 2.98521e+02 1.85705e+00 1.90167e-04 DD step 16388999 load imb.: force 19.1% Step Time Lambda 16389000 327780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25639e+03 1.22950e+04 3.19203e+01 7.34616e+01 -9.13697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54052e+04 -1.53695e+04 -1.26488e+05 3.17402e+04 -9.47474e+04 Temperature Pressure (bar) Constr. rmsd 3.03611e+02 4.15267e+01 2.10413e-04 DD step 16389499 load imb.: force 19.3% Step Time Lambda 16389500 327790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17086e+03 1.23058e+04 3.58158e+01 7.21658e+01 -9.15091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49245e+04 -1.52285e+04 -1.26077e+05 3.21515e+04 -9.39260e+04 Temperature Pressure (bar) Constr. rmsd 3.07545e+02 -3.90297e+01 2.09943e-04 DD step 16389999 load imb.: force 16.7% Step Time Lambda 16390000 327800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17590e+03 1.22031e+04 2.51498e+01 6.34321e+01 -9.14752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48237e+04 -1.51952e+04 -1.26027e+05 3.13516e+04 -9.46750e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 -2.35662e+01 1.90614e-04 DD step 16390499 load imb.: force 20.2% Step Time Lambda 16390500 327810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95038e+03 1.21979e+04 4.54066e+01 6.17638e+01 -9.09505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44555e+04 -1.51654e+04 -1.25316e+05 3.11642e+04 -9.41517e+04 Temperature Pressure (bar) Constr. rmsd 2.98100e+02 -5.97734e+01 1.91701e-04 DD step 16390999 load imb.: force 21.5% Step Time Lambda 16391000 327820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14914e+03 1.23823e+04 3.39724e+01 4.48926e+01 -9.13025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46960e+04 -1.53203e+04 -1.25709e+05 3.08164e+04 -9.48921e+04 Temperature Pressure (bar) Constr. rmsd 2.94774e+02 3.59359e+01 1.81774e-04 DD step 16391499 load imb.: force 20.2% Step Time Lambda 16391500 327830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18253e+03 1.23654e+04 4.56530e+01 5.69626e+01 -9.10728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52399e+04 -1.53667e+04 -1.26029e+05 3.12851e+04 -9.47437e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 -8.83469e+00 1.96337e-04 DD step 16391999 load imb.: force 20.0% Step Time Lambda 16392000 327840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99179e+03 1.21952e+04 2.78050e+01 6.04662e+01 -9.14569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46330e+04 -1.52513e+04 -1.26066e+05 3.15084e+04 -9.45576e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 -5.66875e+01 1.99310e-04 DD step 16392499 load imb.: force 20.1% Step Time Lambda 16392500 327850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10751e+03 1.23319e+04 2.26076e+01 8.40972e+01 -9.12200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46479e+04 -1.52611e+04 -1.25583e+05 3.17547e+04 -9.38282e+04 Temperature Pressure (bar) Constr. rmsd 3.03749e+02 -2.23154e+01 1.95895e-04 DD step 16392999 load imb.: force 20.7% Step Time Lambda 16393000 327860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05414e+03 1.24059e+04 2.92393e+01 5.17066e+01 -9.14853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49412e+04 -1.52272e+04 -1.26113e+05 3.15436e+04 -9.45691e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 -3.62983e+01 1.97935e-04 DD step 16393499 load imb.: force 19.8% Step Time Lambda 16393500 327870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81241e+03 1.22522e+04 3.45764e+01 6.27039e+01 -9.12024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52097e+04 -1.51763e+04 -1.26427e+05 3.12081e+04 -9.52184e+04 Temperature Pressure (bar) Constr. rmsd 2.98520e+02 1.01567e+01 1.86827e-04 DD step 16393999 load imb.: force 20.7% Step Time Lambda 16394000 327880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88554e+03 1.22865e+04 2.72684e+01 4.87841e+01 -9.06903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53832e+04 -1.52748e+04 -1.26100e+05 3.14330e+04 -9.46671e+04 Temperature Pressure (bar) Constr. rmsd 3.00672e+02 2.06292e+01 1.96619e-04 DD step 16394499 load imb.: force 17.3% Step Time Lambda 16394500 327890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09347e+03 1.22006e+04 3.01333e+01 6.30940e+01 -9.09183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45373e+04 -1.52316e+04 -1.25300e+05 3.13260e+04 -9.39739e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 3.97317e+01 1.97273e-04 DD step 16394999 load imb.: force 20.0% Step Time Lambda 16395000 327900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07814e+03 1.21079e+04 2.54746e+01 6.77991e+01 -9.09005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44225e+04 -1.52310e+04 -1.25275e+05 3.09541e+04 -9.43207e+04 Temperature Pressure (bar) Constr. rmsd 2.96091e+02 5.64870e+01 1.90896e-04 DD step 16395499 load imb.: force 18.2% Step Time Lambda 16395500 327910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06278e+03 1.23090e+04 2.57173e+01 7.91003e+01 -9.14754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43790e+04 -1.51961e+04 -1.25574e+05 3.10469e+04 -9.45271e+04 Temperature Pressure (bar) Constr. rmsd 2.96978e+02 5.78465e+01 1.95461e-04 DD step 16395999 load imb.: force 20.3% Step Time Lambda 16396000 327920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09108e+03 1.22401e+04 2.62671e+01 6.46135e+01 -9.10326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45632e+04 -1.53144e+04 -1.25488e+05 3.13098e+04 -9.41784e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 1.28896e+02 2.00372e-04 DD step 16396499 load imb.: force 18.6% Step Time Lambda 16396500 327930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90452e+03 1.20352e+04 3.81770e+01 6.08756e+01 -9.10663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44939e+04 -1.51929e+04 -1.25714e+05 3.13764e+04 -9.43378e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 -2.13105e+01 1.95239e-04 DD step 16396999 load imb.: force 19.8% Step Time Lambda 16397000 327940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87223e+03 1.23407e+04 2.43542e+01 8.40940e+01 -9.13234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47190e+04 -1.52295e+04 -1.25951e+05 3.12629e+04 -9.46877e+04 Temperature Pressure (bar) Constr. rmsd 2.99045e+02 -1.72907e+02 1.89720e-04 DD step 16397499 load imb.: force 17.5% Step Time Lambda 16397500 327950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12531e+03 1.22241e+04 2.73648e+01 6.02759e+01 -9.11309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47984e+04 -1.52724e+04 -1.25765e+05 3.14856e+04 -9.42790e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 -9.06703e+01 1.82529e-04 DD step 16397999 load imb.: force 21.1% Step Time Lambda 16398000 327960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08438e+03 1.22973e+04 4.09631e+01 7.25993e+01 -9.10902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48765e+04 -1.52276e+04 -1.25699e+05 3.11880e+04 -9.45111e+04 Temperature Pressure (bar) Constr. rmsd 2.98328e+02 2.27772e+01 1.98977e-04 DD step 16398499 load imb.: force 23.8% Step Time Lambda 16398500 327970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99975e+03 1.21532e+04 3.46823e+01 4.84317e+01 -9.10191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47640e+04 -1.51132e+04 -1.25660e+05 3.13010e+04 -9.43592e+04 Temperature Pressure (bar) Constr. rmsd 2.99409e+02 -6.18346e+01 1.87742e-04 DD step 16398999 load imb.: force 19.7% Step Time Lambda 16399000 327980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92626e+03 1.22745e+04 4.66271e+01 6.06128e+01 -9.09777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47511e+04 -1.51665e+04 -1.25587e+05 3.11556e+04 -9.44316e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 1.80000e+01 1.94245e-04 DD step 16399499 load imb.: force 18.6% Step Time Lambda 16399500 327990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08159e+03 1.21067e+04 3.86160e+01 6.29794e+01 -9.05991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47023e+04 -1.52279e+04 -1.25239e+05 3.15480e+04 -9.36914e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 3.33177e+01 2.06386e-04 DD step 16399999 load imb.: force 18.9% Step Time Lambda 16400000 328000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00674e+03 1.22350e+04 2.80655e+01 5.98465e+01 -9.05761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47828e+04 -1.51986e+04 -1.25228e+05 3.13274e+04 -9.39006e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 -1.18219e+01 1.93772e-04 DD step 16400499 load imb.: force 19.2% Step Time Lambda 16400500 328010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02754e+03 1.22297e+04 3.38660e+01 5.74032e+01 -9.12030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48054e+04 -1.51919e+04 -1.25852e+05 3.19605e+04 -9.38912e+04 Temperature Pressure (bar) Constr. rmsd 3.05718e+02 -6.67193e+01 2.05910e-04 DD step 16400999 load imb.: force 17.4% Step Time Lambda 16401000 328020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28219e+03 1.23994e+04 3.01025e+01 5.96709e+01 -9.17193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44186e+04 -1.52679e+04 -1.25634e+05 3.15945e+04 -9.40399e+04 Temperature Pressure (bar) Constr. rmsd 3.02217e+02 4.88078e+01 2.04992e-04 DD step 16401499 load imb.: force 19.9% Step Time Lambda 16401500 328030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95822e+03 1.22198e+04 2.56452e+01 7.85171e+01 -9.12600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47630e+04 -1.51881e+04 -1.25929e+05 3.16537e+04 -9.42751e+04 Temperature Pressure (bar) Constr. rmsd 3.02783e+02 -3.10590e+01 1.93965e-04 DD step 16401999 load imb.: force 23.2% Step Time Lambda 16402000 328040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95435e+03 1.24511e+04 3.44198e+01 4.72138e+01 -9.10424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57614e+04 -1.54178e+04 -1.26735e+05 3.12947e+04 -9.54399e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 -6.98945e+01 2.05580e-04 DD step 16402499 load imb.: force 23.1% Step Time Lambda 16402500 328050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02706e+03 1.22767e+04 2.69743e+01 6.26452e+01 -9.09135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52114e+04 -1.53268e+04 -1.26058e+05 3.10777e+04 -9.49805e+04 Temperature Pressure (bar) Constr. rmsd 2.97273e+02 2.13338e+01 1.81726e-04 DD step 16402999 load imb.: force 22.2% Step Time Lambda 16403000 328060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19714e+03 1.23098e+04 3.40621e+01 8.19413e+01 -9.20481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46855e+04 -1.53605e+04 -1.26471e+05 3.17886e+04 -9.46826e+04 Temperature Pressure (bar) Constr. rmsd 3.04073e+02 6.19665e+01 2.02919e-04 DD step 16403499 load imb.: force 18.4% Step Time Lambda 16403500 328070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97730e+03 1.24735e+04 3.33594e+01 5.12527e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51108e+04 -1.54143e+04 -1.26148e+05 3.14672e+04 -9.46810e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 -4.20976e+00 2.01846e-04 DD step 16403999 load imb.: force 23.0% Step Time Lambda 16404000 328080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09740e+03 1.22320e+04 4.03023e+01 4.15314e+01 -9.07830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48093e+04 -1.51450e+04 -1.25326e+05 3.10456e+04 -9.42805e+04 Temperature Pressure (bar) Constr. rmsd 2.96966e+02 -3.30593e+01 2.02596e-04 DD step 16404499 load imb.: force 16.9% Step Time Lambda 16404500 328090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95755e+03 1.24608e+04 3.51528e+01 5.35157e+01 -9.09353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54474e+04 -1.52672e+04 -1.26143e+05 3.14147e+04 -9.47283e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 1.80973e+01 1.94868e-04 DD step 16404999 load imb.: force 19.3% Step Time Lambda 16405000 328100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18026e+03 1.22543e+04 2.93981e+01 6.18756e+01 -9.11033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47215e+04 -1.52676e+04 -1.25567e+05 3.14043e+04 -9.41622e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 2.75490e+01 1.96880e-04 DD step 16405499 load imb.: force 19.0% Step Time Lambda 16405500 328110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04467e+03 1.22697e+04 3.06377e+01 9.07471e+01 -9.09739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.52115e+04 -1.25206e+05 3.12395e+04 -9.39664e+04 Temperature Pressure (bar) Constr. rmsd 2.98821e+02 2.09266e+01 1.95377e-04 DD step 16405999 load imb.: force 21.5% Step Time Lambda 16406000 328120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04186e+03 1.24234e+04 3.11945e+01 5.18448e+01 -9.12230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51201e+04 -1.52738e+04 -1.26069e+05 3.10777e+04 -9.49909e+04 Temperature Pressure (bar) Constr. rmsd 2.97273e+02 -3.85430e+01 2.05393e-04 DD step 16406499 load imb.: force 22.5% Step Time Lambda 16406500 328130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22069e+03 1.21647e+04 2.77462e+01 4.95727e+01 -9.12276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45459e+04 -1.52864e+04 -1.25597e+05 3.17888e+04 -9.38083e+04 Temperature Pressure (bar) Constr. rmsd 3.04076e+02 1.07661e+02 2.05387e-04 DD step 16406999 load imb.: force 18.0% Step Time Lambda 16407000 328140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10457e+03 1.24162e+04 4.16818e+01 4.64050e+01 -9.13521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57667e+04 -1.54259e+04 -1.26936e+05 3.12142e+04 -9.57217e+04 Temperature Pressure (bar) Constr. rmsd 2.98579e+02 -3.34105e+01 2.00274e-04 DD step 16407499 load imb.: force 20.9% Step Time Lambda 16407500 328150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17239e+03 1.24076e+04 4.81634e+01 6.56665e+01 -9.15854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49946e+04 -1.53307e+04 -1.26217e+05 3.14046e+04 -9.48122e+04 Temperature Pressure (bar) Constr. rmsd 3.00400e+02 -3.03890e+01 2.01567e-04 DD step 16407999 load imb.: force 17.7% Step Time Lambda 16408000 328160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07444e+03 1.23669e+04 3.29557e+01 7.27616e+01 -9.14369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45659e+04 -1.53208e+04 -1.25776e+05 3.16736e+04 -9.41029e+04 Temperature Pressure (bar) Constr. rmsd 3.02974e+02 -5.81930e+01 1.94207e-04 DD step 16408499 load imb.: force 16.7% Step Time Lambda 16408500 328170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94250e+03 1.22913e+04 5.05850e+01 8.15720e+01 -9.13243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53621e+04 -1.52309e+04 -1.26551e+05 3.14555e+04 -9.50959e+04 Temperature Pressure (bar) Constr. rmsd 3.00887e+02 1.66121e+01 1.91727e-04 DD step 16408999 load imb.: force 18.3% Step Time Lambda 16409000 328180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01616e+03 1.21792e+04 4.29226e+01 5.62107e+01 -9.11047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52262e+04 -1.54311e+04 -1.26468e+05 3.12967e+04 -9.51709e+04 Temperature Pressure (bar) Constr. rmsd 2.99368e+02 -2.41193e+01 2.01514e-04 DD step 16409499 load imb.: force 20.5% Step Time Lambda 16409500 328190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05697e+03 1.21566e+04 4.72991e+01 5.26857e+01 -9.13714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47254e+04 -1.52599e+04 -1.26043e+05 3.11643e+04 -9.48789e+04 Temperature Pressure (bar) Constr. rmsd 2.98102e+02 8.32669e+01 2.02804e-04 DD step 16409999 load imb.: force 19.5% Step Time Lambda 16410000 328200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07335e+03 1.21135e+04 2.64413e+01 5.69340e+01 -9.11819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47881e+04 -1.51429e+04 -1.25843e+05 3.14594e+04 -9.43833e+04 Temperature Pressure (bar) Constr. rmsd 3.00924e+02 6.35517e+01 2.01788e-04 DD step 16410499 load imb.: force 18.2% Step Time Lambda 16410500 328210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04557e+03 1.23564e+04 5.07326e+01 5.59543e+01 -9.12543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48048e+04 -1.51930e+04 -1.25743e+05 3.15630e+04 -9.41805e+04 Temperature Pressure (bar) Constr. rmsd 3.01915e+02 -8.36155e+01 2.00850e-04 DD step 16410999 load imb.: force 20.6% Step Time Lambda 16411000 328220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10556e+03 1.23991e+04 1.78567e+01 6.89302e+01 -9.09226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51949e+04 -1.53394e+04 -1.25865e+05 3.13763e+04 -9.44891e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 1.16366e+02 1.98025e-04 DD step 16411499 load imb.: force 19.1% Step Time Lambda 16411500 328230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30458e+03 1.25659e+04 2.41931e+01 6.43790e+01 -9.16149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52270e+04 -1.54822e+04 -1.26365e+05 3.16234e+04 -9.47415e+04 Temperature Pressure (bar) Constr. rmsd 3.02493e+02 -1.34784e+01 2.01011e-04 DD step 16411999 load imb.: force 17.4% Step Time Lambda 16412000 328240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18852e+03 1.22890e+04 1.91798e+01 6.04491e+01 -9.07848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55079e+04 -1.54904e+04 -1.26226e+05 3.11318e+04 -9.50941e+04 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 -3.52707e+01 2.03671e-04 DD step 16412499 load imb.: force 19.4% Step Time Lambda 16412500 328250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15045e+03 1.23740e+04 2.72431e+01 7.33423e+01 -9.12606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45147e+04 -1.51956e+04 -1.25346e+05 3.12820e+04 -9.40638e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 -3.77127e+01 1.91995e-04 DD step 16412999 load imb.: force 17.6% Step Time Lambda 16413000 328260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15602e+03 1.21942e+04 2.64247e+01 5.17029e+01 -9.07353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46348e+04 -1.53462e+04 -1.25288e+05 3.10203e+04 -9.42677e+04 Temperature Pressure (bar) Constr. rmsd 2.96724e+02 -3.67824e+01 1.92442e-04 DD step 16413499 load imb.: force 20.0% Step Time Lambda 16413500 328270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13399e+03 1.21544e+04 3.31659e+01 6.89908e+01 -9.14457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45371e+04 -1.51233e+04 -1.25716e+05 3.09492e+04 -9.47664e+04 Temperature Pressure (bar) Constr. rmsd 2.96044e+02 -4.58875e+01 1.93077e-04 DD step 16413999 load imb.: force 17.2% Step Time Lambda 16414000 328280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03238e+03 1.21644e+04 3.62462e+01 5.44509e+01 -9.13007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47931e+04 -1.51730e+04 -1.25979e+05 3.12204e+04 -9.47590e+04 Temperature Pressure (bar) Constr. rmsd 2.98638e+02 3.74556e+01 1.92562e-04 DD step 16414499 load imb.: force 18.5% Step Time Lambda 16414500 328290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94910e+03 1.23697e+04 2.49755e+01 5.97384e+01 -9.10705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45490e+04 -1.52572e+04 -1.25473e+05 3.13362e+04 -9.41369e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 -5.10353e+00 2.09184e-04 DD step 16414999 load imb.: force 21.3% Step Time Lambda 16415000 328300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18565e+03 1.21826e+04 3.04730e+01 6.05426e+01 -9.07740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47028e+04 -1.51836e+04 -1.25201e+05 3.12239e+04 -9.39773e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 -5.17093e+01 1.89811e-04 DD step 16415499 load imb.: force 21.5% Step Time Lambda 16415500 328310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03600e+03 1.22890e+04 3.67377e+01 6.82659e+01 -9.07971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49668e+04 -1.51834e+04 -1.25517e+05 3.11147e+04 -9.44026e+04 Temperature Pressure (bar) Constr. rmsd 2.97627e+02 9.26393e+00 1.94879e-04 DD step 16415999 load imb.: force 22.5% Step Time Lambda 16416000 328320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02688e+03 1.22886e+04 2.84517e+01 6.66737e+01 -9.09766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46284e+04 -1.52019e+04 -1.25396e+05 3.11363e+04 -9.42599e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 -1.15372e+01 2.11163e-04 DD step 16416499 load imb.: force 17.5% Step Time Lambda 16416500 328330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07883e+03 1.23586e+04 2.78393e+01 8.14339e+01 -9.09013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57688e+04 -1.51821e+04 -1.26306e+05 3.12638e+04 -9.50417e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 3.68256e+01 1.99077e-04 DD step 16416999 load imb.: force 19.4% Step Time Lambda 16417000 328340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01001e+03 1.22370e+04 3.26511e+01 4.70068e+01 -9.11446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43567e+04 -1.51976e+04 -1.25372e+05 3.11496e+04 -9.42226e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 -6.68020e+01 1.91232e-04 DD step 16417499 load imb.: force 23.3% Step Time Lambda 16417500 328350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01741e+03 1.22760e+04 2.47606e+01 6.97615e+01 -9.06016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47635e+04 -1.52321e+04 -1.25209e+05 3.12267e+04 -9.39826e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 -4.83144e+01 1.87173e-04 DD step 16417999 load imb.: force 19.6% Step Time Lambda 16418000 328360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30175e+03 1.20608e+04 3.39341e+01 4.97929e+01 -9.11801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43770e+04 -1.51965e+04 -1.25307e+05 3.11105e+04 -9.41969e+04 Temperature Pressure (bar) Constr. rmsd 2.97587e+02 -6.53025e+01 1.95997e-04 DD step 16418499 load imb.: force 20.4% Step Time Lambda 16418500 328370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21239e+03 1.21753e+04 3.06765e+01 8.24598e+01 -9.11881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45710e+04 -1.52822e+04 -1.25540e+05 3.12598e+04 -9.42808e+04 Temperature Pressure (bar) Constr. rmsd 2.99015e+02 6.31617e+01 1.89866e-04 DD step 16418999 load imb.: force 15.6% Step Time Lambda 16419000 328380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12593e+03 1.22224e+04 2.52854e+01 5.96575e+01 -9.09359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44377e+04 -1.52141e+04 -1.25154e+05 3.13020e+04 -9.38525e+04 Temperature Pressure (bar) Constr. rmsd 2.99419e+02 -4.42316e+01 2.01256e-04 DD step 16419499 load imb.: force 17.9% Step Time Lambda 16419500 328390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12801e+03 1.21605e+04 2.38797e+01 7.73663e+01 -9.13702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44915e+04 -1.52289e+04 -1.25701e+05 3.15215e+04 -9.41793e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 2.50481e+01 1.89667e-04 DD step 16419999 load imb.: force 18.3% Step Time Lambda 16420000 328400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28191e+03 1.20429e+04 1.84375e+01 6.86434e+01 -9.13915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49963e+04 -1.53106e+04 -1.26286e+05 3.11186e+04 -9.51679e+04 Temperature Pressure (bar) Constr. rmsd 2.97665e+02 2.97744e+01 1.92687e-04 DD step 16420499 load imb.: force 21.2% Step Time Lambda 16420500 328410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15255e+03 1.21181e+04 2.43942e+01 5.49709e+01 -9.11274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45999e+04 -1.51688e+04 -1.25546e+05 3.16226e+04 -9.39235e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 -2.64204e+01 2.00919e-04 DD step 16420999 load imb.: force 17.8% Step Time Lambda 16421000 328420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04679e+03 1.22732e+04 1.89245e+01 7.77022e+01 -9.09728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50637e+04 -1.52970e+04 -1.25917e+05 3.14547e+04 -9.44622e+04 Temperature Pressure (bar) Constr. rmsd 3.00880e+02 -4.49419e+01 2.08784e-04 DD step 16421499 load imb.: force 17.5% Step Time Lambda 16421500 328430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09949e+03 1.20555e+04 2.46763e+01 4.64560e+01 -9.11789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48449e+04 -1.52089e+04 -1.26007e+05 3.18473e+04 -9.41593e+04 Temperature Pressure (bar) Constr. rmsd 3.04635e+02 9.33423e+00 2.03462e-04 DD step 16421999 load imb.: force 18.7% Step Time Lambda 16422000 328440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93103e+03 1.19509e+04 2.79566e+01 6.37926e+01 -9.12054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49326e+04 -1.49976e+04 -1.26162e+05 3.17005e+04 -9.44614e+04 Temperature Pressure (bar) Constr. rmsd 3.03230e+02 6.26932e+01 1.96722e-04 DD step 16422499 load imb.: force 18.5% Step Time Lambda 16422500 328450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11770e+03 1.23351e+04 1.87131e+01 5.06400e+01 -9.07955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50311e+04 -1.52348e+04 -1.25539e+05 3.13539e+04 -9.41853e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 1.56400e+02 1.97315e-04 DD step 16422999 load imb.: force 17.4% Step Time Lambda 16423000 328460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10806e+03 1.24520e+04 3.47397e+01 6.87839e+01 -9.12569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50570e+04 -1.53565e+04 -1.26007e+05 3.13924e+04 -9.46145e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 7.09040e-01 1.92737e-04 DD step 16423499 load imb.: force 18.9% Step Time Lambda 16423500 328470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06348e+03 1.24075e+04 3.07598e+01 7.21448e+01 -9.12035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43584e+04 -1.51787e+04 -1.25167e+05 3.13218e+04 -9.38450e+04 Temperature Pressure (bar) Constr. rmsd 2.99608e+02 3.20084e+01 1.94919e-04 DD step 16423999 load imb.: force 21.0% Step Time Lambda 16424000 328480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85378e+03 1.21045e+04 3.25816e+01 6.38906e+01 -9.11339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39135e+04 -1.51558e+04 -1.25148e+05 3.17124e+04 -9.34360e+04 Temperature Pressure (bar) Constr. rmsd 3.03345e+02 3.27591e+01 1.84017e-04 DD step 16424499 load imb.: force 23.3% Step Time Lambda 16424500 328490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86203e+03 1.23478e+04 2.22012e+01 5.89311e+01 -9.12212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47689e+04 -1.52456e+04 -1.25945e+05 3.13310e+04 -9.46137e+04 Temperature Pressure (bar) Constr. rmsd 2.99697e+02 -6.42106e+01 1.84009e-04 DD step 16424999 load imb.: force 18.2% Step Time Lambda 16425000 328500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96361e+03 1.22899e+04 2.58427e+01 6.89169e+01 -9.13394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43594e+04 -1.52706e+04 -1.25621e+05 3.11687e+04 -9.44524e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 -1.40089e+02 2.00399e-04 DD step 16425499 load imb.: force 21.1% Step Time Lambda 16425500 328510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01107e+03 1.25048e+04 3.06708e+01 5.46724e+01 -9.10199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51072e+04 -1.54319e+04 -1.25958e+05 3.17265e+04 -9.42312e+04 Temperature Pressure (bar) Constr. rmsd 3.03479e+02 -1.95372e+01 1.93318e-04 DD step 16425999 load imb.: force 19.1% Step Time Lambda 16426000 328520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91337e+03 1.24007e+04 2.92539e+01 6.46349e+01 -9.13029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52597e+04 -1.53170e+04 -1.26472e+05 3.10847e+04 -9.53869e+04 Temperature Pressure (bar) Constr. rmsd 2.97340e+02 -4.47989e+01 1.94077e-04 DD step 16426499 load imb.: force 22.2% Step Time Lambda 16426500 328530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19258e+03 1.23905e+04 2.93829e+01 6.38886e+01 -9.11075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.54620e+04 -1.25785e+05 3.15223e+04 -9.42629e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 -1.18719e+01 1.85872e-04 DD step 16426999 load imb.: force 18.3% Step Time Lambda 16427000 328540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04939e+03 1.21352e+04 2.15102e+01 6.69979e+01 -9.09035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45321e+04 -1.51793e+04 -1.25342e+05 3.11592e+04 -9.41826e+04 Temperature Pressure (bar) Constr. rmsd 2.98053e+02 8.39757e+00 1.94276e-04 DD step 16427499 load imb.: force 18.5% Step Time Lambda 16427500 328550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87551e+03 1.22338e+04 2.19320e+01 7.68864e+01 -9.14969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47284e+04 -1.50233e+04 -1.26040e+05 3.12426e+04 -9.47978e+04 Temperature Pressure (bar) Constr. rmsd 2.98851e+02 6.81020e+01 2.05935e-04 DD step 16427999 load imb.: force 20.9% Step Time Lambda 16428000 328560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05247e+03 1.21188e+04 3.88465e+01 7.41503e+01 -9.09798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40218e+04 -1.51488e+04 -1.24866e+05 3.14782e+04 -9.33878e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 -7.38390e+00 1.93071e-04 DD step 16428499 load imb.: force 22.9% Step Time Lambda 16428500 328570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02421e+03 1.20820e+04 4.54735e+01 5.48891e+01 -9.09299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42790e+04 -1.51652e+04 -1.25168e+05 3.15030e+04 -9.36646e+04 Temperature Pressure (bar) Constr. rmsd 3.01342e+02 -3.15621e+01 1.86810e-04 DD step 16428999 load imb.: force 20.3% Step Time Lambda 16429000 328580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96779e+03 1.22452e+04 4.86405e+01 6.30810e+01 -9.06873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53271e+04 -1.52925e+04 -1.25982e+05 3.19338e+04 -9.40484e+04 Temperature Pressure (bar) Constr. rmsd 3.05463e+02 5.39665e+01 2.05603e-04 DD step 16429499 load imb.: force 22.7% Step Time Lambda 16429500 328590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91298e+03 1.23103e+04 4.21755e+01 6.08486e+01 -9.08605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44586e+04 -1.51225e+04 -1.25115e+05 3.16997e+04 -9.34156e+04 Temperature Pressure (bar) Constr. rmsd 3.03223e+02 -5.67827e+01 2.04307e-04 DD step 16429999 load imb.: force 18.7% Step Time Lambda 16430000 328600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88754e+03 1.24061e+04 4.03182e+01 7.11626e+01 -9.18858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47897e+04 -1.52377e+04 -1.26508e+05 3.16655e+04 -9.48425e+04 Temperature Pressure (bar) Constr. rmsd 3.02896e+02 -1.74940e+02 1.92465e-04 DD step 16430499 load imb.: force 19.3% Step Time Lambda 16430500 328610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11804e+03 1.20783e+04 2.46588e+01 5.45698e+01 -9.12252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39660e+04 -1.51288e+04 -1.25044e+05 3.08872e+04 -9.41572e+04 Temperature Pressure (bar) Constr. rmsd 2.95451e+02 3.03823e+01 2.02157e-04 DD step 16430999 load imb.: force 21.6% Step Time Lambda 16431000 328620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15325e+03 1.22080e+04 2.55365e+01 7.46086e+01 -9.18230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48874e+04 -1.53804e+04 -1.26629e+05 3.13297e+04 -9.52997e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 -8.62673e+01 1.97120e-04 DD step 16431499 load imb.: force 22.2% Step Time Lambda 16431500 328630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99469e+03 1.23146e+04 2.81190e+01 7.13423e+01 -9.09676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48163e+04 -1.53236e+04 -1.25699e+05 3.11944e+04 -9.45043e+04 Temperature Pressure (bar) Constr. rmsd 2.98390e+02 3.54499e+01 1.91469e-04 DD step 16431999 load imb.: force 22.0% Step Time Lambda 16432000 328640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24983e+03 1.21198e+04 3.86143e+01 7.16682e+01 -9.11970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45541e+04 -1.53618e+04 -1.25633e+05 3.14506e+04 -9.41824e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 6.57378e+01 1.87329e-04 DD step 16432499 load imb.: force 17.9% Step Time Lambda 16432500 328650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01310e+03 1.22218e+04 4.35516e+01 7.59716e+01 -9.10070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45964e+04 -1.51475e+04 -1.25396e+05 3.18667e+04 -9.35298e+04 Temperature Pressure (bar) Constr. rmsd 3.04821e+02 -3.14208e+00 1.97949e-04 DD step 16432999 load imb.: force 20.9% Step Time Lambda 16433000 328660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84858e+03 1.19203e+04 2.73880e+01 4.71146e+01 -9.07485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45732e+04 -1.48994e+04 -1.25378e+05 3.19003e+04 -9.34774e+04 Temperature Pressure (bar) Constr. rmsd 3.05142e+02 -4.36840e+01 1.92995e-04 DD step 16433499 load imb.: force 18.0% Step Time Lambda 16433500 328670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24582e+03 1.22266e+04 2.63556e+01 6.05982e+01 -9.12262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46519e+04 -1.52636e+04 -1.25582e+05 3.15235e+04 -9.40588e+04 Temperature Pressure (bar) Constr. rmsd 3.01538e+02 1.53790e+01 1.96310e-04 DD step 16433999 load imb.: force 19.7% Step Time Lambda 16434000 328680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31509e+03 1.21377e+04 2.39853e+01 6.42104e+01 -9.11527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47932e+04 -1.51474e+04 -1.25552e+05 3.10286e+04 -9.45237e+04 Temperature Pressure (bar) Constr. rmsd 2.96804e+02 7.85227e+01 1.91155e-04 DD step 16434499 load imb.: force 19.7% Step Time Lambda 16434500 328690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13980e+03 1.24259e+04 2.27412e+01 7.49391e+01 -9.10745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52246e+04 -1.52978e+04 -1.25933e+05 3.14049e+04 -9.45286e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 1.86244e+01 1.88877e-04 DD step 16434999 load imb.: force 23.7% Step Time Lambda 16435000 328700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02879e+03 1.22031e+04 3.39171e+01 6.75293e+01 -9.07917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55636e+04 -1.53918e+04 -1.26414e+05 3.13962e+04 -9.50176e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 -6.61745e-01 1.90031e-04 DD step 16435499 load imb.: force 18.3% Step Time Lambda 16435500 328710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11791e+03 1.21734e+04 3.51483e+01 7.58755e+01 -9.12862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43246e+04 -1.52485e+04 -1.25457e+05 3.15772e+04 -9.38798e+04 Temperature Pressure (bar) Constr. rmsd 3.02051e+02 -1.21239e+01 1.96966e-04 DD step 16435999 load imb.: force 20.6% Step Time Lambda 16436000 328720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03798e+03 1.20902e+04 3.18675e+01 7.38417e+01 -9.17066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43115e+04 -1.50628e+04 -1.25847e+05 3.11107e+04 -9.47363e+04 Temperature Pressure (bar) Constr. rmsd 2.97589e+02 -2.30778e+01 1.81827e-04 DD step 16436499 load imb.: force 18.4% Step Time Lambda 16436500 328730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04374e+03 1.22704e+04 2.88379e+01 6.35730e+01 -9.04862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51354e+04 -1.52749e+04 -1.25490e+05 3.11005e+04 -9.43894e+04 Temperature Pressure (bar) Constr. rmsd 2.97492e+02 -8.30384e+01 2.00147e-04 DD step 16436999 load imb.: force 20.7% Step Time Lambda 16437000 328740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00793e+03 1.25161e+04 3.89955e+01 5.12953e+01 -9.02714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54605e+04 -1.53276e+04 -1.25445e+05 3.16211e+04 -9.38241e+04 Temperature Pressure (bar) Constr. rmsd 3.02471e+02 7.47838e+01 2.00809e-04 DD step 16437499 load imb.: force 22.2% Step Time Lambda 16437500 328750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02583e+03 1.24189e+04 1.72027e+01 5.13538e+01 -9.09288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51048e+04 -1.54263e+04 -1.25947e+05 3.16127e+04 -9.43339e+04 Temperature Pressure (bar) Constr. rmsd 3.02391e+02 1.35726e+01 2.02453e-04 DD step 16437999 load imb.: force 19.6% Step Time Lambda 16438000 328760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97884e+03 1.22571e+04 2.35586e+01 5.79335e+01 -9.13217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46380e+04 -1.51934e+04 -1.25836e+05 3.09240e+04 -9.49115e+04 Temperature Pressure (bar) Constr. rmsd 2.95804e+02 1.12446e+02 2.08493e-04 DD step 16438499 load imb.: force 20.3% Step Time Lambda 16438500 328770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02395e+03 1.23871e+04 3.92181e+01 6.17169e+01 -9.12159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52450e+04 -1.53881e+04 -1.26337e+05 3.17315e+04 -9.46055e+04 Temperature Pressure (bar) Constr. rmsd 3.03527e+02 -1.14636e+01 2.07359e-04 DD step 16438999 load imb.: force 19.2% Step Time Lambda 16439000 328780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00379e+03 1.20758e+04 2.62747e+01 8.97885e+01 -9.08135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44672e+04 -1.51492e+04 -1.25234e+05 3.10973e+04 -9.41369e+04 Temperature Pressure (bar) Constr. rmsd 2.97461e+02 5.79344e+01 1.95716e-04 DD step 16439499 load imb.: force 20.2% Step Time Lambda 16439500 328790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00797e+03 1.23648e+04 2.04561e+01 6.97014e+01 -9.12556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51977e+04 -1.53412e+04 -1.26332e+05 3.17157e+04 -9.46159e+04 Temperature Pressure (bar) Constr. rmsd 3.03376e+02 1.79929e+00 1.97303e-04 DD step 16439999 load imb.: force 19.5% Step Time Lambda 16440000 328800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77314e+03 1.22814e+04 2.70588e+01 7.67979e+01 -9.15962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48962e+04 -1.52157e+04 -1.26550e+05 3.18420e+04 -9.47076e+04 Temperature Pressure (bar) Constr. rmsd 3.04584e+02 -2.09851e+01 1.89872e-04 DD step 16440499 load imb.: force 19.1% Step Time Lambda 16440500 328810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04607e+03 1.23702e+04 2.05066e+01 6.46213e+01 -9.10306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51342e+04 -1.54684e+04 -1.26132e+05 3.15097e+04 -9.46222e+04 Temperature Pressure (bar) Constr. rmsd 3.01405e+02 -4.11858e+01 1.95752e-04 DD step 16440999 load imb.: force 17.5% Step Time Lambda 16441000 328820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14983e+03 1.24705e+04 2.88406e+01 5.90779e+01 -9.15747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51276e+04 -1.53728e+04 -1.26367e+05 3.11004e+04 -9.52665e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 2.95797e+01 2.06258e-04 DD step 16441499 load imb.: force 17.4% Step Time Lambda 16441500 328830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14130e+03 1.23749e+04 2.48304e+01 7.17893e+01 -9.15651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45278e+04 -1.51982e+04 -1.25678e+05 3.13635e+04 -9.43148e+04 Temperature Pressure (bar) Constr. rmsd 3.00007e+02 9.36247e+00 2.04240e-04 DD step 16441999 load imb.: force 19.4% Step Time Lambda 16442000 328840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96738e+03 1.21360e+04 2.60804e+01 7.04703e+01 -9.10416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49109e+04 -1.51229e+04 -1.25876e+05 3.15513e+04 -9.43243e+04 Temperature Pressure (bar) Constr. rmsd 3.01803e+02 4.24650e+00 1.89330e-04 DD step 16442499 load imb.: force 20.0% Step Time Lambda 16442500 328850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03007e+03 1.23959e+04 3.83864e+01 7.48454e+01 -9.13977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48349e+04 -1.52940e+04 -1.25987e+05 3.17036e+04 -9.42838e+04 Temperature Pressure (bar) Constr. rmsd 3.03260e+02 -9.68575e+00 1.93224e-04 DD step 16442999 load imb.: force 18.6% Step Time Lambda 16443000 328860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16228e+03 1.22003e+04 3.08342e+01 5.33150e+01 -9.04707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50617e+04 -1.51246e+04 -1.25210e+05 3.16707e+04 -9.35396e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 6.92434e+00 1.90442e-04 DD step 16443499 load imb.: force 20.1% Step Time Lambda 16443500 328870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92635e+03 1.20870e+04 2.05067e+01 5.05516e+01 -9.13272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45702e+04 -1.51010e+04 -1.25914e+05 3.17234e+04 -9.41905e+04 Temperature Pressure (bar) Constr. rmsd 3.03450e+02 2.12722e+01 1.98856e-04 DD step 16443999 load imb.: force 21.4% Step Time Lambda 16444000 328880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10485e+03 1.22579e+04 2.73325e+01 5.69546e+01 -9.13120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43811e+04 -1.52103e+04 -1.25456e+05 3.11548e+04 -9.43016e+04 Temperature Pressure (bar) Constr. rmsd 2.98011e+02 -6.90533e+01 1.92274e-04 DD step 16444499 load imb.: force 19.2% Step Time Lambda 16444500 328890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15992e+03 1.22277e+04 2.69659e+01 7.80044e+01 -9.10820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47159e+04 -1.52696e+04 -1.25575e+05 3.14271e+04 -9.41478e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 -6.46635e+01 2.02049e-04 DD step 16444999 load imb.: force 19.1% Step Time Lambda 16445000 328900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11988e+03 1.21015e+04 2.75140e+01 5.81768e+01 -9.12968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43282e+04 -1.51577e+04 -1.25476e+05 3.20638e+04 -9.34118e+04 Temperature Pressure (bar) Constr. rmsd 3.06706e+02 1.86980e+01 2.05112e-04 DD step 16445499 load imb.: force 20.1% Step Time Lambda 16445500 328910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08901e+03 1.20172e+04 3.88823e+01 6.43793e+01 -9.14267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45598e+04 -1.52379e+04 -1.26015e+05 3.15488e+04 -9.44661e+04 Temperature Pressure (bar) Constr. rmsd 3.01780e+02 3.60270e+01 2.00076e-04 DD step 16445999 load imb.: force 16.2% Step Time Lambda 16446000 328920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97464e+03 1.22317e+04 3.63898e+01 7.37195e+01 -9.11009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47149e+04 -1.52221e+04 -1.25721e+05 3.16429e+04 -9.40786e+04 Temperature Pressure (bar) Constr. rmsd 3.02679e+02 3.05931e+01 2.01847e-04 DD step 16446499 load imb.: force 21.4% Step Time Lambda 16446500 328930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10418e+03 1.23363e+04 3.92008e+01 5.06688e+01 -9.14046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52500e+04 -1.52901e+04 -1.26414e+05 3.17453e+04 -9.46690e+04 Temperature Pressure (bar) Constr. rmsd 3.03659e+02 -2.66662e+01 2.16051e-04 DD step 16446999 load imb.: force 22.4% Step Time Lambda 16447000 328940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91086e+03 1.22345e+04 3.76507e+01 5.58640e+01 -9.13574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52067e+04 -1.52871e+04 -1.26612e+05 3.14586e+04 -9.51537e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 3.01891e+01 2.02743e-04 DD step 16447499 load imb.: force 20.8% Step Time Lambda 16447500 328950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02872e+03 1.23458e+04 2.60856e+01 8.77746e+01 -9.14078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55291e+04 -1.54344e+04 -1.26883e+05 3.17056e+04 -9.51774e+04 Temperature Pressure (bar) Constr. rmsd 3.03279e+02 2.39313e+01 1.96715e-04 DD step 16447999 load imb.: force 18.4% Step Time Lambda 16448000 328960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36215e+03 1.23081e+04 1.67702e+01 5.88638e+01 -9.19343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48022e+04 -1.52819e+04 -1.26272e+05 3.17206e+04 -9.45519e+04 Temperature Pressure (bar) Constr. rmsd 3.03423e+02 1.14635e+01 1.95635e-04 DD step 16448499 load imb.: force 18.4% Step Time Lambda 16448500 328970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91766e+03 1.20170e+04 3.45718e+01 4.96872e+01 -9.10531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46610e+04 -1.50874e+04 -1.25783e+05 3.12613e+04 -9.45213e+04 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 7.21612e+01 1.93152e-04 DD step 16448999 load imb.: force 20.9% Step Time Lambda 16449000 328980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00854e+03 1.22546e+04 2.85255e+01 6.97692e+01 -9.09907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51323e+04 -1.53552e+04 -1.26117e+05 3.16031e+04 -9.45137e+04 Temperature Pressure (bar) Constr. rmsd 3.02299e+02 4.44440e+01 2.05537e-04 DD step 16449499 load imb.: force 17.2% Step Time Lambda 16449500 328990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30502e+03 1.23805e+04 1.56980e+01 9.66942e+01 -9.13129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51906e+04 -1.53634e+04 -1.26069e+05 3.09863e+04 -9.50827e+04 Temperature Pressure (bar) Constr. rmsd 2.96399e+02 -4.47083e+01 1.89738e-04 DD step 16449999 load imb.: force 18.8% Step Time Lambda 16450000 329000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24350e+03 1.23667e+04 2.17277e+01 5.07053e+01 -9.04318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57498e+04 -1.53900e+04 -1.25889e+05 3.17161e+04 -9.41728e+04 Temperature Pressure (bar) Constr. rmsd 3.03380e+02 -4.17769e+01 2.04734e-04 DD step 16450499 load imb.: force 19.7% Step Time Lambda 16450500 329010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21638e+03 1.21563e+04 2.70572e+01 6.25483e+01 -9.06454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52086e+04 -1.52904e+04 -1.25682e+05 3.08722e+04 -9.48100e+04 Temperature Pressure (bar) Constr. rmsd 2.95308e+02 -8.21365e+01 1.82674e-04 DD step 16450999 load imb.: force 19.2% Step Time Lambda 16451000 329020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30303e+03 1.21479e+04 1.97853e+01 5.20070e+01 -9.13558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46018e+04 -1.53126e+04 -1.25747e+05 3.13260e+04 -9.44214e+04 Temperature Pressure (bar) Constr. rmsd 2.99648e+02 1.76814e+01 1.96932e-04 DD step 16451499 load imb.: force 19.5% Step Time Lambda 16451500 329030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11065e+03 1.24975e+04 2.57632e+01 6.88183e+01 -9.14931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51441e+04 -1.53435e+04 -1.26278e+05 3.13315e+04 -9.49465e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 8.89737e+01 2.01933e-04 DD step 16451999 load imb.: force 17.1% Step Time Lambda 16452000 329040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17789e+03 1.21590e+04 2.01894e+01 6.67613e+01 -9.10582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50901e+04 -1.52165e+04 -1.25941e+05 3.14196e+04 -9.45214e+04 Temperature Pressure (bar) Constr. rmsd 3.00544e+02 -3.59889e+01 1.99694e-04 DD step 16452499 load imb.: force 18.5% Step Time Lambda 16452500 329050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14078e+03 1.22099e+04 2.05271e+01 5.57024e+01 -9.18331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44007e+04 -1.53738e+04 -1.26181e+05 3.14194e+04 -9.47614e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 -1.17368e+02 1.95791e-04 DD step 16452999 load imb.: force 20.3% Step Time Lambda 16453000 329060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08854e+03 1.23573e+04 3.31497e+01 7.65828e+01 -9.17306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45697e+04 -1.52490e+04 -1.25994e+05 3.14256e+04 -9.45681e+04 Temperature Pressure (bar) Constr. rmsd 3.00601e+02 3.38548e+01 1.89928e-04 DD step 16453499 load imb.: force 21.4% Step Time Lambda 16453500 329070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00747e+03 1.23974e+04 2.21911e+01 6.15982e+01 -9.06345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52614e+04 -1.54141e+04 -1.25821e+05 3.13282e+04 -9.44930e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 6.40135e+01 1.84389e-04 DD step 16453999 load imb.: force 22.3% Step Time Lambda 16454000 329080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13314e+03 1.21210e+04 1.87599e+01 5.88238e+01 -9.07458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43691e+04 -1.51546e+04 -1.24938e+05 3.13224e+04 -9.36153e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 -8.33981e+01 2.06738e-04 DD step 16454499 load imb.: force 15.7% Step Time Lambda 16454500 329090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09703e+03 1.23609e+04 2.66414e+01 5.07958e+01 -9.09882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48742e+04 -1.53488e+04 -1.25676e+05 3.07207e+04 -9.49550e+04 Temperature Pressure (bar) Constr. rmsd 2.93859e+02 -1.63743e+01 1.98386e-04 DD step 16454999 load imb.: force 17.0% Step Time Lambda 16455000 329100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94805e+03 1.25790e+04 1.46126e+01 4.82222e+01 -9.10358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53421e+04 -1.53851e+04 -1.26173e+05 3.12806e+04 -9.48926e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 1.18536e+02 1.98529e-04 DD step 16455499 load imb.: force 18.0% Step Time Lambda 16455500 329110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96864e+03 1.21406e+04 2.66609e+01 7.12821e+01 -9.09746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44569e+04 -1.51841e+04 -1.25408e+05 3.11176e+04 -9.42908e+04 Temperature Pressure (bar) Constr. rmsd 2.97655e+02 8.95495e+00 1.82575e-04 DD step 16455999 load imb.: force 20.6% Step Time Lambda 16456000 329120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09553e+03 1.24031e+04 4.32923e+01 6.93806e+01 -9.06955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53787e+04 -1.54034e+04 -1.25866e+05 3.15470e+04 -9.43192e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 -1.96404e+01 2.00581e-04 DD step 16456499 load imb.: force 19.1% Step Time Lambda 16456500 329130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15470e+03 1.21837e+04 4.90923e+01 6.06583e+01 -9.09609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48526e+04 -1.52221e+04 -1.25587e+05 3.13111e+04 -9.42764e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 5.78190e+01 1.90821e-04 DD step 16456999 load imb.: force 20.3% Step Time Lambda 16457000 329140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14234e+03 1.24679e+04 3.35127e+01 6.17185e+01 -9.10130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51076e+04 -1.53070e+04 -1.25722e+05 3.15795e+04 -9.41425e+04 Temperature Pressure (bar) Constr. rmsd 3.02074e+02 1.02594e+01 1.90649e-04 DD step 16457499 load imb.: force 19.6% Step Time Lambda 16457500 329150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10102e+03 1.22953e+04 2.99809e+01 6.12133e+01 -9.09983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44201e+04 -1.51824e+04 -1.25113e+05 3.18868e+04 -9.32264e+04 Temperature Pressure (bar) Constr. rmsd 3.05013e+02 -1.18491e+02 2.09729e-04 DD step 16457999 load imb.: force 19.2% Step Time Lambda 16458000 329160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06625e+03 1.23094e+04 3.74651e+01 6.82706e+01 -9.13579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49137e+04 -1.53344e+04 -1.26125e+05 3.13433e+04 -9.47812e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -3.59823e+01 2.02729e-04 DD step 16458499 load imb.: force 21.3% Step Time Lambda 16458500 329170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20142e+03 1.21083e+04 3.81741e+01 6.51227e+01 -9.15368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51408e+04 -1.52559e+04 -1.26520e+05 3.08651e+04 -9.56554e+04 Temperature Pressure (bar) Constr. rmsd 2.95240e+02 4.21237e+01 1.92712e-04 DD step 16458999 load imb.: force 18.2% Step Time Lambda 16459000 329180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21645e+03 1.25451e+04 4.75457e+01 5.84441e+01 -9.10926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50291e+04 -1.55193e+04 -1.25773e+05 3.18693e+04 -9.39041e+04 Temperature Pressure (bar) Constr. rmsd 3.04845e+02 -4.04391e+01 2.01359e-04 DD step 16459499 load imb.: force 19.9% Step Time Lambda 16459500 329190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21604e+03 1.22766e+04 3.84764e+01 4.65428e+01 -9.09233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48874e+04 -1.52031e+04 -1.25436e+05 3.12869e+04 -9.41493e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 9.33932e+01 1.93258e-04 DD step 16459999 load imb.: force 22.2% Step Time Lambda 16460000 329200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12473e+03 1.22050e+04 5.12663e+01 5.35379e+01 -9.13313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52423e+04 -1.52904e+04 -1.26429e+05 3.09731e+04 -9.54563e+04 Temperature Pressure (bar) Constr. rmsd 2.96273e+02 1.13025e+02 1.83158e-04 DD step 16460499 load imb.: force 20.4% Step Time Lambda 16460500 329210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03278e+03 1.22623e+04 2.96796e+01 5.06578e+01 -9.08967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50803e+04 -1.53215e+04 -1.25923e+05 3.12189e+04 -9.47042e+04 Temperature Pressure (bar) Constr. rmsd 2.98624e+02 -7.67542e+01 1.87393e-04 DD step 16460999 load imb.: force 19.0% Step Time Lambda 16461000 329220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23411e+03 1.22024e+04 3.09136e+01 6.44204e+01 -9.13798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44736e+04 -1.51894e+04 -1.25511e+05 3.18435e+04 -9.36675e+04 Temperature Pressure (bar) Constr. rmsd 3.04599e+02 -6.05711e+01 1.85212e-04 DD step 16461499 load imb.: force 19.1% Step Time Lambda 16461500 329230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15803e+03 1.20130e+04 2.87740e+01 6.98871e+01 -9.11716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45918e+04 -1.50655e+04 -1.25559e+05 3.13175e+04 -9.42416e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 7.97870e+00 2.06670e-04 DD step 16461999 load imb.: force 19.6% Step Time Lambda 16462000 329240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07712e+03 1.22905e+04 2.52929e+01 5.99976e+01 -9.14257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46866e+04 -1.51776e+04 -1.25837e+05 3.14773e+04 -9.43598e+04 Temperature Pressure (bar) Constr. rmsd 3.01096e+02 3.44493e+01 1.93004e-04 DD step 16462499 load imb.: force 21.3% Step Time Lambda 16462500 329250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00273e+03 1.21708e+04 2.07784e+01 7.29599e+01 -9.10866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44332e+04 -1.51855e+04 -1.25438e+05 3.15452e+04 -9.38929e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 4.58679e+01 1.89380e-04 DD step 16462999 load imb.: force 19.6% Step Time Lambda 16463000 329260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13264e+03 1.21363e+04 3.47458e+01 5.38719e+01 -9.07964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46196e+04 -1.52093e+04 -1.25268e+05 3.17469e+04 -9.35208e+04 Temperature Pressure (bar) Constr. rmsd 3.03674e+02 4.35784e+01 1.96683e-04 DD step 16463499 load imb.: force 20.0% Step Time Lambda 16463500 329270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95346e+03 1.22423e+04 4.93958e+01 5.65168e+01 -9.12869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45160e+04 -1.53279e+04 -1.25829e+05 3.19470e+04 -9.38822e+04 Temperature Pressure (bar) Constr. rmsd 3.05589e+02 7.71395e+01 1.98150e-04 DD step 16463999 load imb.: force 18.2% Step Time Lambda 16464000 329280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98742e+03 1.22505e+04 2.30335e+01 5.57103e+01 -9.11824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45493e+04 -1.52812e+04 -1.25696e+05 3.14791e+04 -9.42171e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 -2.47035e+01 2.05094e-04 DD step 16464499 load imb.: force 19.9% Step Time Lambda 16464500 329290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10886e+03 1.23108e+04 3.23699e+01 7.08470e+01 -9.12042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46210e+04 -1.53917e+04 -1.25694e+05 3.09652e+04 -9.47287e+04 Temperature Pressure (bar) Constr. rmsd 2.96198e+02 -9.50741e+01 1.95586e-04 DD step 16464999 load imb.: force 19.7% Step Time Lambda 16465000 329300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01893e+03 1.21707e+04 5.11636e+01 7.78332e+01 -9.08331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49565e+04 -1.52377e+04 -1.25709e+05 3.15814e+04 -9.41273e+04 Temperature Pressure (bar) Constr. rmsd 3.02092e+02 -5.07557e+01 1.94328e-04 DD step 16465499 load imb.: force 20.6% Step Time Lambda 16465500 329310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05374e+03 1.23288e+04 3.22057e+01 6.86194e+01 -9.12242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48132e+04 -1.53097e+04 -1.25864e+05 3.13434e+04 -9.45203e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 3.04013e+01 1.90806e-04 DD step 16465999 load imb.: force 20.6% Step Time Lambda 16466000 329320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92132e+03 1.19250e+04 2.32217e+01 7.95472e+01 -9.10211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46673e+04 -1.50466e+04 -1.25786e+05 3.14032e+04 -9.43827e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 -6.12526e+01 1.91296e-04 DD step 16466499 load imb.: force 21.7% Step Time Lambda 16466500 329330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89723e+03 1.22648e+04 3.48760e+01 6.41570e+01 -9.15757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51075e+04 -1.52955e+04 -1.26718e+05 3.13003e+04 -9.54174e+04 Temperature Pressure (bar) Constr. rmsd 2.99402e+02 -1.23282e+01 1.91281e-04 DD step 16466999 load imb.: force 18.8% Step Time Lambda 16467000 329340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91918e+03 1.20654e+04 2.41202e+01 4.73719e+01 -9.15110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48190e+04 -1.51447e+04 -1.26419e+05 3.19976e+04 -9.44210e+04 Temperature Pressure (bar) Constr. rmsd 3.06072e+02 -2.86566e+00 2.04633e-04 DD step 16467499 load imb.: force 19.8% Step Time Lambda 16467500 329350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91096e+03 1.20915e+04 1.98678e+01 3.17585e+01 -9.13589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39121e+04 -1.50053e+04 -1.25222e+05 3.08835e+04 -9.43388e+04 Temperature Pressure (bar) Constr. rmsd 2.95416e+02 -7.25381e-01 1.79326e-04 DD step 16467999 load imb.: force 21.2% Step Time Lambda 16468000 329360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16290e+03 1.22115e+04 4.00898e+01 6.21697e+01 -9.11348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48233e+04 -1.52596e+04 -1.25741e+05 3.17260e+04 -9.40151e+04 Temperature Pressure (bar) Constr. rmsd 3.03475e+02 8.10823e+01 2.03381e-04 DD step 16468499 load imb.: force 18.4% Step Time Lambda 16468500 329370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12801e+03 1.22434e+04 4.50437e+01 4.16642e+01 -9.12334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50596e+04 -1.52058e+04 -1.26041e+05 3.11852e+04 -9.48556e+04 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 6.80833e+01 1.91615e-04 DD step 16468999 load imb.: force 17.9% Step Time Lambda 16469000 329380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21129e+03 1.22836e+04 2.24480e+01 5.50174e+01 -9.11717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51548e+04 -1.53013e+04 -1.26056e+05 3.15192e+04 -9.45363e+04 Temperature Pressure (bar) Constr. rmsd 3.01497e+02 -1.26875e+02 1.96220e-04 DD step 16469499 load imb.: force 19.0% Step Time Lambda 16469500 329390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02378e+03 1.23687e+04 3.45753e+01 5.41835e+01 -9.09221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51004e+04 -1.53256e+04 -1.25867e+05 3.14177e+04 -9.44491e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 9.85136e+00 2.06936e-04 DD step 16469999 load imb.: force 21.4% Step Time Lambda 16470000 329400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04245e+03 1.23358e+04 2.81084e+01 5.18619e+01 -9.16900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46785e+04 -1.52393e+04 -1.26150e+05 3.12836e+04 -9.48659e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 -7.83592e+01 1.99764e-04 DD step 16470499 load imb.: force 18.2% Step Time Lambda 16470500 329410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98385e+03 1.22418e+04 2.84852e+01 4.90832e+01 -9.04815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50838e+04 -1.51528e+04 -1.25415e+05 3.15742e+04 -9.38407e+04 Temperature Pressure (bar) Constr. rmsd 3.02023e+02 -3.41255e+01 1.98133e-04 DD step 16470999 load imb.: force 20.2% Step Time Lambda 16471000 329420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02657e+03 1.24513e+04 3.23101e+01 5.01355e+01 -9.11155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53949e+04 -1.53359e+04 -1.26286e+05 3.18425e+04 -9.44434e+04 Temperature Pressure (bar) Constr. rmsd 3.04589e+02 4.34764e+01 1.93172e-04 DD step 16471499 load imb.: force 22.3% Step Time Lambda 16471500 329430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13846e+03 1.23842e+04 3.29347e+01 5.15789e+01 -9.13636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52542e+04 -1.53255e+04 -1.26336e+05 3.15221e+04 -9.48141e+04 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 1.66403e+00 1.99593e-04 DD step 16471999 load imb.: force 20.0% Step Time Lambda 16472000 329440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05432e+03 1.25938e+04 3.36194e+01 5.33736e+01 -9.09498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53042e+04 -1.53195e+04 -1.25838e+05 3.10346e+04 -9.48038e+04 Temperature Pressure (bar) Constr. rmsd 2.96861e+02 5.31555e+01 2.04719e-04 DD step 16472499 load imb.: force 18.1% Step Time Lambda 16472500 329450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12539e+03 1.22619e+04 3.09848e+01 5.01609e+01 -9.09709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46726e+04 -1.52566e+04 -1.25432e+05 3.10674e+04 -9.43643e+04 Temperature Pressure (bar) Constr. rmsd 2.97175e+02 8.16711e+01 1.83883e-04 DD step 16472999 load imb.: force 21.9% Step Time Lambda 16473000 329460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97755e+03 1.21692e+04 1.94805e+01 6.60641e+01 -9.12000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40380e+04 -1.51310e+04 -1.25137e+05 3.16933e+04 -9.34433e+04 Temperature Pressure (bar) Constr. rmsd 3.03162e+02 -5.96124e+01 1.94661e-04 DD step 16473499 load imb.: force 21.7% Step Time Lambda 16473500 329470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93545e+03 1.25320e+04 4.99323e+01 7.96592e+01 -9.11777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51414e+04 -1.52870e+04 -1.26009e+05 3.11981e+04 -9.48109e+04 Temperature Pressure (bar) Constr. rmsd 2.98425e+02 -1.00571e+01 2.09944e-04 DD step 16473999 load imb.: force 18.1% Step Time Lambda 16474000 329480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02790e+03 1.22723e+04 4.20333e+01 5.79059e+01 -9.09523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46943e+04 -1.51272e+04 -1.25374e+05 3.11122e+04 -9.42615e+04 Temperature Pressure (bar) Constr. rmsd 2.97603e+02 -1.38403e+01 1.95041e-04 DD step 16474499 load imb.: force 17.8% Step Time Lambda 16474500 329490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17583e+03 1.21553e+04 2.55952e+01 5.47227e+01 -9.18346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42871e+04 -1.50812e+04 -1.25791e+05 3.11878e+04 -9.46036e+04 Temperature Pressure (bar) Constr. rmsd 2.98327e+02 -1.83634e+01 1.94790e-04 DD step 16474999 load imb.: force 21.0% Step Time Lambda 16475000 329500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13871e+03 1.20976e+04 2.96572e+01 7.42222e+01 -9.14763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48795e+04 -1.52326e+04 -1.26248e+05 3.12879e+04 -9.49604e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 4.16404e+01 1.98816e-04 DD step 16475499 load imb.: force 22.2% Step Time Lambda 16475500 329510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25167e+03 1.24588e+04 3.28450e+01 5.16154e+01 -9.12407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53173e+04 -1.54891e+04 -1.26252e+05 3.11481e+04 -9.51041e+04 Temperature Pressure (bar) Constr. rmsd 2.97946e+02 8.89494e+01 1.95343e-04 DD step 16475999 load imb.: force 17.7% Step Time Lambda 16476000 329520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18429e+03 1.20320e+04 4.14191e+01 5.96113e+01 -9.11354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47058e+04 -1.52025e+04 -1.25726e+05 3.16819e+04 -9.40444e+04 Temperature Pressure (bar) Constr. rmsd 3.03053e+02 8.73318e+00 1.93439e-04 DD step 16476499 load imb.: force 22.5% Step Time Lambda 16476500 329530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01590e+03 1.25342e+04 4.19458e+01 7.42243e+01 -9.15075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47226e+04 -1.53202e+04 -1.25884e+05 3.09369e+04 -9.49471e+04 Temperature Pressure (bar) Constr. rmsd 2.95926e+02 -3.93884e+01 1.98702e-04 DD step 16476999 load imb.: force 20.7% Step Time Lambda 16477000 329540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30685e+03 1.24566e+04 3.54892e+01 6.26145e+01 -9.10793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49187e+04 -1.53602e+04 -1.25497e+05 3.09056e+04 -9.45911e+04 Temperature Pressure (bar) Constr. rmsd 2.95627e+02 -9.55756e+01 1.85916e-04 DD step 16477499 load imb.: force 24.0% Step Time Lambda 16477500 329550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90755e+03 1.22527e+04 2.43924e+01 6.15136e+01 -9.10380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50888e+04 -1.50761e+04 -1.25957e+05 3.07443e+04 -9.52124e+04 Temperature Pressure (bar) Constr. rmsd 2.94084e+02 -1.67370e+01 1.92372e-04 DD step 16477999 load imb.: force 16.5% Step Time Lambda 16478000 329560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11888e+03 1.22790e+04 2.03841e+01 6.77205e+01 -9.11116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48347e+04 -1.52711e+04 -1.25731e+05 3.13880e+04 -9.43435e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -2.39090e+01 1.94572e-04 DD step 16478499 load imb.: force 18.7% Step Time Lambda 16478500 329570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07141e+03 1.23395e+04 2.93653e+01 5.34386e+01 -9.15631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47759e+04 -1.52152e+04 -1.26060e+05 3.11700e+04 -9.48905e+04 Temperature Pressure (bar) Constr. rmsd 2.98157e+02 -2.60742e+00 1.91587e-04 DD step 16478999 load imb.: force 19.6% Step Time Lambda 16479000 329580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11651e+03 1.20778e+04 4.48572e+01 4.69840e+01 -9.11366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47814e+04 -1.52226e+04 -1.25854e+05 3.08714e+04 -9.49830e+04 Temperature Pressure (bar) Constr. rmsd 2.95300e+02 1.22276e+01 1.83477e-04 DD step 16479499 load imb.: force 18.1% Step Time Lambda 16479500 329590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13274e+03 1.25296e+04 2.45476e+01 4.64412e+01 -9.16294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54821e+04 -1.54051e+04 -1.26783e+05 3.17587e+04 -9.50246e+04 Temperature Pressure (bar) Constr. rmsd 3.03787e+02 7.25586e+01 2.18318e-04 DD step 16479999 load imb.: force 18.4% Step Time Lambda 16480000 329600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99721e+03 1.23705e+04 2.37481e+01 6.94147e+01 -9.15029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48365e+04 -1.53122e+04 -1.26191e+05 3.10161e+04 -9.51745e+04 Temperature Pressure (bar) Constr. rmsd 2.96684e+02 -4.88715e+01 1.89903e-04 DD step 16480499 load imb.: force 20.7% Step Time Lambda 16480500 329610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90716e+03 1.21924e+04 2.46457e+01 8.05423e+01 -9.07770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51519e+04 -1.52483e+04 -1.25972e+05 3.15991e+04 -9.43733e+04 Temperature Pressure (bar) Constr. rmsd 3.02261e+02 -6.43589e+01 2.13219e-04 DD step 16480999 load imb.: force 18.3% Step Time Lambda 16481000 329620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21433e+03 1.21922e+04 3.07462e+01 5.59544e+01 -9.13025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42774e+04 -1.53081e+04 -1.25395e+05 3.17047e+04 -9.36900e+04 Temperature Pressure (bar) Constr. rmsd 3.03271e+02 -1.46540e+01 1.96566e-04 DD step 16481499 load imb.: force 18.6% Step Time Lambda 16481500 329630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07986e+03 1.21526e+04 2.73409e+01 7.93281e+01 -9.11439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48403e+04 -1.52360e+04 -1.25881e+05 3.20633e+04 -9.38178e+04 Temperature Pressure (bar) Constr. rmsd 3.06701e+02 1.05714e+01 2.06041e-04 DD step 16481999 load imb.: force 18.1% Step Time Lambda 16482000 329640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07865e+03 1.20119e+04 2.67421e+01 6.74124e+01 -9.10978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43573e+04 -1.52114e+04 -1.25482e+05 3.13982e+04 -9.40836e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 2.72699e+01 1.86500e-04 DD step 16482499 load imb.: force 18.5% Step Time Lambda 16482500 329650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01351e+03 1.23000e+04 2.79176e+01 7.74925e+01 -9.11044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48688e+04 -1.52441e+04 -1.25798e+05 3.07875e+04 -9.50109e+04 Temperature Pressure (bar) Constr. rmsd 2.94497e+02 1.47263e+01 2.02323e-04 DD step 16482999 load imb.: force 19.1% Step Time Lambda 16483000 329660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02409e+03 1.20848e+04 3.53503e+01 5.63321e+01 -9.14576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46550e+04 -1.51953e+04 -1.26107e+05 3.18030e+04 -9.43044e+04 Temperature Pressure (bar) Constr. rmsd 3.04211e+02 -2.91232e+00 1.98976e-04 DD step 16483499 load imb.: force 17.6% Step Time Lambda 16483500 329670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08421e+03 1.21269e+04 3.67075e+01 5.26369e+01 -9.11203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44212e+04 -1.51267e+04 -1.25368e+05 3.12699e+04 -9.40978e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 -5.56772e+01 1.95199e-04 DD step 16483999 load imb.: force 17.4% Step Time Lambda 16484000 329680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09971e+03 1.21719e+04 2.39345e+01 3.91379e+01 -9.13163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51079e+04 -1.51960e+04 -1.26286e+05 3.15733e+04 -9.47123e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 1.15505e+01 1.94297e-04 DD step 16484499 load imb.: force 20.0% Step Time Lambda 16484500 329690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03564e+03 1.21639e+04 3.06061e+01 5.49009e+01 -9.07883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47239e+04 -1.52952e+04 -1.25522e+05 3.19803e+04 -9.35420e+04 Temperature Pressure (bar) Constr. rmsd 3.05907e+02 1.01759e+02 1.98971e-04 DD step 16484999 load imb.: force 19.5% Step Time Lambda 16485000 329700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93953e+03 1.23424e+04 2.59006e+01 5.30392e+01 -9.02958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51184e+04 -1.53058e+04 -1.25359e+05 3.14675e+04 -9.38917e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 -6.34079e+01 1.91087e-04 DD step 16485499 load imb.: force 16.9% Step Time Lambda 16485500 329710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06081e+03 1.21353e+04 3.48057e+01 5.51103e+01 -9.10036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49813e+04 -1.52432e+04 -1.25942e+05 3.11418e+04 -9.48003e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 3.89924e+01 1.95654e-04 DD step 16485999 load imb.: force 18.9% Step Time Lambda 16486000 329720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05884e+03 1.21226e+04 4.20381e+01 5.18492e+01 -9.10551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49011e+04 -1.52744e+04 -1.25955e+05 3.17241e+04 -9.42312e+04 Temperature Pressure (bar) Constr. rmsd 3.03457e+02 1.21101e+01 2.02538e-04 DD step 16486499 load imb.: force 18.9% Step Time Lambda 16486500 329730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40827e+03 1.23199e+04 3.81269e+01 6.33159e+01 -9.19195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47002e+04 -1.54188e+04 -1.26209e+05 3.10770e+04 -9.51319e+04 Temperature Pressure (bar) Constr. rmsd 2.97266e+02 1.05111e+02 1.93002e-04 DD step 16486999 load imb.: force 20.7% Step Time Lambda 16487000 329740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06869e+03 1.22627e+04 3.91457e+01 5.58010e+01 -9.11745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50982e+04 -1.53251e+04 -1.26171e+05 3.10741e+04 -9.50973e+04 Temperature Pressure (bar) Constr. rmsd 2.97239e+02 1.01608e+01 1.87161e-04 DD step 16487499 load imb.: force 21.5% Step Time Lambda 16487500 329750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11509e+03 1.20185e+04 4.74176e+01 6.69462e+01 -9.12663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45711e+04 -1.52639e+04 -1.25853e+05 3.11891e+04 -9.46643e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 1.86991e+01 1.91882e-04 DD step 16487999 load imb.: force 19.0% Step Time Lambda 16488000 329760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11632e+03 1.20714e+04 2.32299e+01 7.57976e+01 -9.15632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49148e+04 -1.52110e+04 -1.26402e+05 3.13811e+04 -9.50211e+04 Temperature Pressure (bar) Constr. rmsd 3.00175e+02 -5.31850e+01 1.86906e-04 DD step 16488499 load imb.: force 18.6% Step Time Lambda 16488500 329770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08945e+03 1.22737e+04 1.36156e+01 7.90353e+01 -9.13222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49921e+04 -1.52372e+04 -1.26096e+05 3.15609e+04 -9.45348e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 9.75389e+00 2.13486e-04 DD step 16488999 load imb.: force 19.5% Step Time Lambda 16489000 329780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11231e+03 1.21403e+04 4.42567e+01 6.57371e+01 -9.10860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48781e+04 -1.53377e+04 -1.25939e+05 3.19732e+04 -9.39659e+04 Temperature Pressure (bar) Constr. rmsd 3.05840e+02 -9.73912e+00 1.91713e-04 DD step 16489499 load imb.: force 16.4% Step Time Lambda 16489500 329790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38813e+03 1.21278e+04 1.68829e+01 5.63015e+01 -9.09685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50944e+04 -1.52714e+04 -1.25745e+05 3.19214e+04 -9.38238e+04 Temperature Pressure (bar) Constr. rmsd 3.05344e+02 1.07905e+00 2.05375e-04 DD step 16489999 load imb.: force 17.1% Step Time Lambda 16490000 329800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94089e+03 1.21208e+04 2.65867e+01 7.42673e+01 -9.12274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47157e+04 -1.50869e+04 -1.25867e+05 3.12601e+04 -9.46073e+04 Temperature Pressure (bar) Constr. rmsd 2.99018e+02 -2.84828e+00 1.95664e-04 DD step 16490499 load imb.: force 18.5% Step Time Lambda 16490500 329810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96408e+03 1.23398e+04 2.96074e+01 6.72895e+01 -9.15225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49290e+04 -1.52846e+04 -1.26335e+05 3.12712e+04 -9.50642e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 1.83804e+01 1.99824e-04 DD step 16490999 load imb.: force 18.2% Step Time Lambda 16491000 329820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04303e+03 1.22721e+04 2.35682e+01 6.62243e+01 -9.12375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48625e+04 -1.51763e+04 -1.25871e+05 3.12595e+04 -9.46120e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 3.44305e+01 1.90022e-04 DD step 16491499 load imb.: force 19.8% Step Time Lambda 16491500 329830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92659e+03 1.22342e+04 3.71516e+01 6.48305e+01 -9.11084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47625e+04 -1.52939e+04 -1.25902e+05 3.14650e+04 -9.44370e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 -3.18777e+00 2.01965e-04 DD step 16491999 load imb.: force 21.5% Step Time Lambda 16492000 329840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02532e+03 1.24837e+04 2.38083e+01 7.62938e+01 -9.09801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56963e+04 -1.54131e+04 -1.26480e+05 3.14915e+04 -9.49888e+04 Temperature Pressure (bar) Constr. rmsd 3.01232e+02 5.68281e+01 1.98282e-04 DD step 16492499 load imb.: force 20.9% Step Time Lambda 16492500 329850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16009e+03 1.23907e+04 2.83266e+01 6.93314e+01 -9.09973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51663e+04 -1.53689e+04 -1.25884e+05 3.11791e+04 -9.47050e+04 Temperature Pressure (bar) Constr. rmsd 2.98243e+02 -4.79686e+00 1.91954e-04 DD step 16492999 load imb.: force 27.8% Step Time Lambda 16493000 329860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11852e+03 1.22880e+04 2.04401e+01 7.60667e+01 -9.09130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52633e+04 -1.53047e+04 -1.25978e+05 3.11782e+04 -9.47998e+04 Temperature Pressure (bar) Constr. rmsd 2.98234e+02 5.88131e+01 1.90177e-04 DD step 16493499 load imb.: force 22.0% Step Time Lambda 16493500 329870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11601e+03 1.24186e+04 3.29964e+01 6.33350e+01 -9.13835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45899e+04 -1.54167e+04 -1.25759e+05 3.12750e+04 -9.44841e+04 Temperature Pressure (bar) Constr. rmsd 2.99161e+02 -4.93486e+01 1.90768e-04 DD step 16493999 load imb.: force 19.4% Step Time Lambda 16494000 329880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08297e+03 1.22936e+04 5.32048e+01 5.00114e+01 -9.12192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44443e+04 -1.53037e+04 -1.25487e+05 3.15403e+04 -9.39470e+04 Temperature Pressure (bar) Constr. rmsd 3.01699e+02 -7.20945e+01 2.05417e-04 DD step 16494499 load imb.: force 19.4% Step Time Lambda 16494500 329890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89200e+03 1.22383e+04 3.04409e+01 5.92091e+01 -9.10173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50419e+04 -1.51980e+04 -1.26037e+05 3.13012e+04 -9.47359e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 -7.86092e+01 1.90090e-04 DD step 16494999 load imb.: force 17.7% Step Time Lambda 16495000 329900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11369e+03 1.20975e+04 2.70936e+01 6.03670e+01 -9.14438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41054e+04 -1.52519e+04 -1.25502e+05 3.15019e+04 -9.40005e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 -3.18233e+01 1.96149e-04 DD step 16495499 load imb.: force 20.7% Step Time Lambda 16495500 329910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90089e+03 1.24248e+04 2.28765e+01 4.65204e+01 -9.12186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47602e+04 -1.52443e+04 -1.25828e+05 3.13305e+04 -9.44976e+04 Temperature Pressure (bar) Constr. rmsd 2.99691e+02 -6.48789e+00 1.95189e-04 DD step 16495999 load imb.: force 18.7% Step Time Lambda 16496000 329920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01342e+03 1.18935e+04 3.50281e+01 6.92667e+01 -9.10838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47979e+04 -1.51431e+04 -1.26013e+05 3.19270e+04 -9.40865e+04 Temperature Pressure (bar) Constr. rmsd 3.05397e+02 -7.48910e+01 1.97467e-04 DD step 16496499 load imb.: force 20.2% Step Time Lambda 16496500 329930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00026e+03 1.21228e+04 2.98838e+01 4.15279e+01 -9.12130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45120e+04 -1.51952e+04 -1.25726e+05 3.14416e+04 -9.42842e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 4.91321e+01 2.07445e-04 DD step 16496999 load imb.: force 19.0% Step Time Lambda 16497000 329940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22751e+03 1.21669e+04 2.24442e+01 6.56959e+01 -9.15250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44077e+04 -1.52105e+04 -1.25661e+05 3.12679e+04 -9.43928e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 1.12635e+01 1.99060e-04 DD step 16497499 load imb.: force 20.3% Step Time Lambda 16497500 329950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06289e+03 1.23088e+04 3.72046e+01 5.73747e+01 -9.09120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48234e+04 -1.53431e+04 -1.25612e+05 3.11291e+04 -9.44831e+04 Temperature Pressure (bar) Constr. rmsd 2.97765e+02 3.41807e+01 1.95993e-04 DD step 16497999 load imb.: force 18.4% Step Time Lambda 16498000 329960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20538e+03 1.20274e+04 2.40855e+01 7.84768e+01 -9.17592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49291e+04 -1.52487e+04 -1.26602e+05 3.16305e+04 -9.49712e+04 Temperature Pressure (bar) Constr. rmsd 3.02561e+02 -1.74607e+01 2.03979e-04 DD step 16498499 load imb.: force 21.8% Step Time Lambda 16498500 329970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12528e+03 1.21643e+04 2.12088e+01 8.61152e+01 -9.14565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46714e+04 -1.52141e+04 -1.25945e+05 3.11806e+04 -9.47644e+04 Temperature Pressure (bar) Constr. rmsd 2.98258e+02 -2.38587e+01 1.96628e-04 DD step 16498999 load imb.: force 22.3% Step Time Lambda 16499000 329980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94286e+03 1.24810e+04 1.78745e+01 7.24664e+01 -9.09191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51377e+04 -1.53227e+04 -1.25865e+05 3.12814e+04 -9.45839e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 7.08855e+00 1.97658e-04 DD step 16499499 load imb.: force 20.6% Step Time Lambda 16499500 329990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11211e+03 1.25773e+04 1.57780e+01 6.30350e+01 -9.08752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51877e+04 -1.53670e+04 -1.25662e+05 3.12930e+04 -9.43687e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 3.54257e+01 1.98993e-04 DD step 16499999 load imb.: force 19.8% Step Time Lambda 16500000 330000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10140e+03 1.22088e+04 3.04543e+01 4.09989e+01 -9.10260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41706e+04 -1.53072e+04 -1.25122e+05 3.16426e+04 -9.34795e+04 Temperature Pressure (bar) Constr. rmsd 3.02677e+02 -5.60560e+01 2.06311e-04 DD step 16500499 load imb.: force 19.0% Step Time Lambda 16500500 330010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91447e+03 1.22730e+04 4.64751e+01 6.89641e+01 -9.18129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49804e+04 -1.53409e+04 -1.26831e+05 3.08720e+04 -9.59593e+04 Temperature Pressure (bar) Constr. rmsd 2.95305e+02 -7.85850e+01 1.90372e-04 DD step 16500999 load imb.: force 21.0% Step Time Lambda 16501000 330020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02403e+03 1.19830e+04 3.09815e+01 5.98631e+01 -9.11105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46294e+04 -1.52208e+04 -1.25863e+05 3.14747e+04 -9.43881e+04 Temperature Pressure (bar) Constr. rmsd 3.01071e+02 3.45436e+01 1.91806e-04 DD step 16501499 load imb.: force 18.7% Step Time Lambda 16501500 330030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85502e+03 1.21090e+04 2.36465e+01 6.01189e+01 -9.08941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50077e+04 -1.52707e+04 -1.26125e+05 3.14640e+04 -9.46608e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 1.03795e+01 1.86618e-04 DD step 16501999 load imb.: force 20.0% Step Time Lambda 16502000 330040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09036e+03 1.19152e+04 2.27489e+01 6.02517e+01 -9.20134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43955e+04 -1.51484e+04 -1.26469e+05 3.16788e+04 -9.47900e+04 Temperature Pressure (bar) Constr. rmsd 3.03023e+02 2.63001e+01 2.04109e-04 DD step 16502499 load imb.: force 19.4% Step Time Lambda 16502500 330050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81731e+03 1.22889e+04 2.47732e+01 6.02129e+01 -9.14785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46118e+04 -1.51537e+04 -1.26053e+05 3.15191e+04 -9.45337e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 2.97350e+01 1.96384e-04 DD step 16502999 load imb.: force 18.4% Step Time Lambda 16503000 330060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97324e+03 1.20389e+04 1.94828e+01 6.97209e+01 -9.17526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47595e+04 -1.51124e+04 -1.26523e+05 3.15763e+04 -9.49468e+04 Temperature Pressure (bar) Constr. rmsd 3.02043e+02 7.62802e+01 1.97963e-04 DD step 16503499 load imb.: force 18.8% Step Time Lambda 16503500 330070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83560e+03 1.20981e+04 3.38621e+01 8.36994e+01 -9.14273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40620e+04 -1.51101e+04 -1.25548e+05 3.15245e+04 -9.40236e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 -7.00245e+01 1.93131e-04 DD step 16503999 load imb.: force 18.3% Step Time Lambda 16504000 330080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02713e+03 1.23275e+04 1.83362e+01 5.20414e+01 -9.11215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49126e+04 -1.52760e+04 -1.25885e+05 3.19717e+04 -9.39133e+04 Temperature Pressure (bar) Constr. rmsd 3.05825e+02 -2.19304e+01 2.00327e-04 DD step 16504499 load imb.: force 20.3% Step Time Lambda 16504500 330090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26602e+03 1.21209e+04 3.57857e+01 5.84506e+01 -9.15561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50534e+04 -1.52849e+04 -1.26413e+05 3.13288e+04 -9.50845e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 -1.29747e+01 2.10011e-04 DD step 16504999 load imb.: force 21.4% Step Time Lambda 16505000 330100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17174e+03 1.19223e+04 3.54951e+01 7.42763e+01 -9.15713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40162e+04 -1.51129e+04 -1.25496e+05 3.11502e+04 -9.43463e+04 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 -1.22312e+01 2.02897e-04 DD step 16505499 load imb.: force 16.2% Step Time Lambda 16505500 330110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13621e+03 1.25316e+04 3.48226e+01 5.63394e+01 -9.12037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49036e+04 -1.53866e+04 -1.25735e+05 3.09808e+04 -9.47540e+04 Temperature Pressure (bar) Constr. rmsd 2.96346e+02 3.00654e+01 1.91107e-04 DD step 16505999 load imb.: force 17.5% Step Time Lambda 16506000 330120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04288e+03 1.21516e+04 1.62881e+01 6.71318e+01 -9.16209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41708e+04 -1.51528e+04 -1.25667e+05 3.15256e+04 -9.41409e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 -5.71877e+01 1.90115e-04 DD step 16506499 load imb.: force 18.9% Step Time Lambda 16506500 330130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94512e+03 1.21779e+04 2.92942e+01 3.90953e+01 -9.09886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45117e+04 -1.52937e+04 -1.25603e+05 3.14954e+04 -9.41072e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 4.80736e+01 1.88731e-04 DD step 16506999 load imb.: force 19.8% Step Time Lambda 16507000 330140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10212e+03 1.20752e+04 2.42657e+01 8.31728e+01 -9.11668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47666e+04 -1.51636e+04 -1.25812e+05 3.16391e+04 -9.41733e+04 Temperature Pressure (bar) Constr. rmsd 3.02643e+02 -1.97955e+01 1.98198e-04 DD step 16507499 load imb.: force 20.0% Step Time Lambda 16507500 330150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10710e+03 1.24345e+04 2.89646e+01 6.93459e+01 -9.14647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49788e+04 -1.52491e+04 -1.26053e+05 3.15531e+04 -9.44996e+04 Temperature Pressure (bar) Constr. rmsd 3.01821e+02 9.34780e+00 2.06008e-04 DD step 16507999 load imb.: force 18.3% Step Time Lambda 16508000 330160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09495e+03 1.21772e+04 2.56810e+01 8.19789e+01 -9.10410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49247e+04 -1.51883e+04 -1.25774e+05 3.17901e+04 -9.39841e+04 Temperature Pressure (bar) Constr. rmsd 3.04088e+02 -1.83502e+01 1.92015e-04 DD step 16508499 load imb.: force 19.4% Step Time Lambda 16508500 330170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20469e+03 1.23665e+04 1.98099e+01 5.52311e+01 -9.09617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50667e+04 -1.54750e+04 -1.25857e+05 3.14954e+04 -9.43619e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 -2.73051e+01 1.94551e-04 DD step 16508999 load imb.: force 17.0% Step Time Lambda 16509000 330180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99343e+03 1.22607e+04 2.06335e+01 5.99532e+01 -9.09921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47028e+04 -1.53037e+04 -1.25664e+05 3.15653e+04 -9.40986e+04 Temperature Pressure (bar) Constr. rmsd 3.01938e+02 -8.03669e+01 2.06869e-04 DD step 16509499 load imb.: force 20.7% Step Time Lambda 16509500 330190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16092e+03 1.21778e+04 3.19342e+01 5.80009e+01 -9.09143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45918e+04 -1.52284e+04 -1.25306e+05 3.15317e+04 -9.37741e+04 Temperature Pressure (bar) Constr. rmsd 3.01616e+02 -3.03469e+01 1.93217e-04 DD step 16509999 load imb.: force 18.7% Step Time Lambda 16510000 330200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23407e+03 1.23966e+04 3.57458e+01 4.95473e+01 -9.13934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43954e+04 -1.53584e+04 -1.25431e+05 3.13019e+04 -9.41293e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 5.42708e+01 1.95564e-04 DD step 16510499 load imb.: force 18.3% Step Time Lambda 16510500 330210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12297e+03 1.20186e+04 3.84744e+01 6.91067e+01 -9.06985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48181e+04 -1.52889e+04 -1.25556e+05 3.13376e+04 -9.42188e+04 Temperature Pressure (bar) Constr. rmsd 2.99759e+02 6.18670e+01 1.86938e-04 DD step 16510999 load imb.: force 18.2% Step Time Lambda 16511000 330220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23402e+03 1.22144e+04 2.99035e+01 4.57135e+01 -9.13062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45295e+04 -1.52491e+04 -1.25561e+05 3.11314e+04 -9.44293e+04 Temperature Pressure (bar) Constr. rmsd 2.97787e+02 -8.32255e+00 1.95547e-04 DD step 16511499 load imb.: force 21.3% Step Time Lambda 16511500 330230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19159e+03 1.22826e+04 2.22842e+01 6.37276e+01 -9.06608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54604e+04 -1.53716e+04 -1.25933e+05 3.18100e+04 -9.41226e+04 Temperature Pressure (bar) Constr. rmsd 3.04278e+02 9.60807e+00 1.92360e-04 DD step 16511999 load imb.: force 22.3% Step Time Lambda 16512000 330240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08292e+03 1.22926e+04 2.43016e+01 6.95224e+01 -9.13141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48376e+04 -1.52983e+04 -1.25981e+05 3.14468e+04 -9.45339e+04 Temperature Pressure (bar) Constr. rmsd 3.00804e+02 -2.94204e+01 2.00247e-04 DD step 16512499 load imb.: force 16.2% Step Time Lambda 16512500 330250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92466e+03 1.22589e+04 2.73151e+01 4.64804e+01 -9.12634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51397e+04 -1.53089e+04 -1.26455e+05 3.14653e+04 -9.49893e+04 Temperature Pressure (bar) Constr. rmsd 3.00981e+02 4.06814e+01 1.90834e-04 DD step 16512999 load imb.: force 20.3% Step Time Lambda 16513000 330260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03992e+03 1.21992e+04 4.33713e+01 7.20651e+01 -9.07912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42917e+04 -1.51719e+04 -1.24900e+05 3.13577e+04 -9.35424e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 4.86878e+00 1.95336e-04 DD step 16513499 load imb.: force 20.2% Step Time Lambda 16513500 330270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03807e+03 1.24240e+04 3.38324e+01 5.43003e+01 -9.03690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53916e+04 -1.54597e+04 -1.25670e+05 3.16294e+04 -9.40407e+04 Temperature Pressure (bar) Constr. rmsd 3.02551e+02 6.34273e+01 1.92258e-04 DD step 16513999 load imb.: force 22.6% Step Time Lambda 16514000 330280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87065e+03 1.22137e+04 2.92249e+01 5.11293e+01 -9.05898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53993e+04 -1.53219e+04 -1.26146e+05 3.08669e+04 -9.52795e+04 Temperature Pressure (bar) Constr. rmsd 2.95257e+02 1.06680e+01 1.97386e-04 DD step 16514499 load imb.: force 20.6% Step Time Lambda 16514500 330290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15000e+03 1.23464e+04 4.04834e+01 6.57445e+01 -9.10828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49567e+04 -1.53311e+04 -1.25768e+05 3.14448e+04 -9.43232e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 -3.94804e+01 1.95412e-04 DD step 16514999 load imb.: force 19.4% Step Time Lambda 16515000 330300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04678e+03 1.21924e+04 2.01911e+01 8.07097e+01 -9.05276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45997e+04 -1.52346e+04 -1.25022e+05 3.18134e+04 -9.32084e+04 Temperature Pressure (bar) Constr. rmsd 3.04311e+02 2.32477e+01 2.02299e-04 DD step 16515499 load imb.: force 23.3% Step Time Lambda 16515500 330310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00627e+03 1.25386e+04 2.47041e+01 6.38224e+01 -9.10592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47283e+04 -1.52772e+04 -1.25431e+05 3.10228e+04 -9.44085e+04 Temperature Pressure (bar) Constr. rmsd 2.96749e+02 -3.18068e+01 1.89082e-04 DD step 16515999 load imb.: force 19.0% Step Time Lambda 16516000 330320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01190e+03 1.22245e+04 2.87477e+01 7.62567e+01 -9.10505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50869e+04 -1.53620e+04 -1.26158e+05 3.09363e+04 -9.52216e+04 Temperature Pressure (bar) Constr. rmsd 2.95921e+02 -3.42867e+01 1.91517e-04 DD step 16516499 load imb.: force 16.7% Step Time Lambda 16516500 330330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12807e+03 1.22179e+04 3.46814e+01 6.09554e+01 -9.14753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46828e+04 -1.52574e+04 -1.25974e+05 3.17446e+04 -9.42294e+04 Temperature Pressure (bar) Constr. rmsd 3.03652e+02 -3.62004e+01 1.99428e-04 DD step 16516999 load imb.: force 19.3% Step Time Lambda 16517000 330340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96613e+03 1.21502e+04 2.62038e+01 5.97043e+01 -9.05915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45234e+04 -1.51363e+04 -1.25049e+05 3.16185e+04 -9.34304e+04 Temperature Pressure (bar) Constr. rmsd 3.02446e+02 3.30222e+01 1.97458e-04 DD step 16517499 load imb.: force 17.9% Step Time Lambda 16517500 330350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07567e+03 1.24290e+04 3.45473e+01 3.68545e+01 -9.17644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51218e+04 -1.53103e+04 -1.26620e+05 3.13966e+04 -9.52238e+04 Temperature Pressure (bar) Constr. rmsd 3.00324e+02 -3.19957e+01 1.98517e-04 DD step 16517999 load imb.: force 18.3% Step Time Lambda 16518000 330360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98060e+03 1.24529e+04 2.32182e+01 6.64297e+01 -9.04774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55421e+04 -1.54046e+04 -1.25901e+05 3.14456e+04 -9.44555e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 5.71510e+00 1.97414e-04 DD step 16518499 load imb.: force 20.0% Step Time Lambda 16518500 330370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01648e+03 1.23554e+04 5.34473e+01 5.78810e+01 -9.10649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46659e+04 -1.51734e+04 -1.25421e+05 3.16165e+04 -9.38045e+04 Temperature Pressure (bar) Constr. rmsd 3.02427e+02 -9.92269e+00 1.96238e-04 DD step 16518999 load imb.: force 20.8% Step Time Lambda 16519000 330380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09941e+03 1.23454e+04 2.37639e+01 8.09349e+01 -9.15637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44821e+04 -1.53677e+04 -1.25864e+05 3.12202e+04 -9.46438e+04 Temperature Pressure (bar) Constr. rmsd 2.98637e+02 2.70835e+01 1.83659e-04 DD step 16519499 load imb.: force 22.2% Step Time Lambda 16519500 330390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21686e+03 1.21008e+04 3.40458e+01 4.90270e+01 -9.06148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47006e+04 -1.51792e+04 -1.25094e+05 3.14102e+04 -9.36836e+04 Temperature Pressure (bar) Constr. rmsd 3.00454e+02 5.74601e+01 1.99466e-04 DD step 16519999 load imb.: force 19.3% Step Time Lambda 16520000 330400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04300e+03 1.25104e+04 2.64489e+01 8.64713e+01 -9.14865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49098e+04 -1.52120e+04 -1.25942e+05 3.19424e+04 -9.39997e+04 Temperature Pressure (bar) Constr. rmsd 3.05544e+02 -3.41283e+01 1.90640e-04 DD step 16520499 load imb.: force 19.8% Step Time Lambda 16520500 330410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98326e+03 1.21511e+04 2.01195e+01 6.10473e+01 -9.08981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43609e+04 -1.52110e+04 -1.25254e+05 3.14427e+04 -9.38117e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 5.00739e+00 1.86488e-04 DD step 16520999 load imb.: force 18.8% Step Time Lambda 16521000 330420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92010e+03 1.23033e+04 2.33405e+01 5.88413e+01 -9.12151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46772e+04 -1.52006e+04 -1.25787e+05 3.11333e+04 -9.46540e+04 Temperature Pressure (bar) Constr. rmsd 2.97806e+02 2.09051e+01 1.95844e-04 DD step 16521499 load imb.: force 20.5% Step Time Lambda 16521500 330430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15391e+03 1.22018e+04 2.45815e+01 6.30873e+01 -9.09688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45462e+04 -1.51452e+04 -1.25217e+05 3.14992e+04 -9.37176e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 -1.95052e+01 2.07301e-04 DD step 16521999 load imb.: force 21.3% Step Time Lambda 16522000 330440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95563e+03 1.22254e+04 2.37116e+01 5.78359e+01 -9.11280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46265e+04 -1.52235e+04 -1.25715e+05 3.15103e+04 -9.42052e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 -4.88261e+01 2.02826e-04 DD step 16522499 load imb.: force 18.3% Step Time Lambda 16522500 330450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98353e+03 1.20219e+04 3.46119e+01 4.96043e+01 -9.08935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47085e+04 -1.51367e+04 -1.25649e+05 3.10782e+04 -9.45709e+04 Temperature Pressure (bar) Constr. rmsd 2.97278e+02 1.32721e-01 2.02373e-04 DD step 16522999 load imb.: force 21.2% Step Time Lambda 16523000 330460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17447e+03 1.22791e+04 3.13317e+01 6.40154e+01 -9.07887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54054e+04 -1.54534e+04 -1.26099e+05 3.14832e+04 -9.46154e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 -1.39379e+01 2.05073e-04 DD step 16523499 load imb.: force 17.9% Step Time Lambda 16523500 330470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12516e+03 1.22782e+04 3.71221e+01 8.06941e+01 -9.16629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52108e+04 -1.51942e+04 -1.26547e+05 3.13923e+04 -9.51544e+04 Temperature Pressure (bar) Constr. rmsd 3.00282e+02 -3.34924e+01 1.98614e-04 DD step 16523999 load imb.: force 17.8% Step Time Lambda 16524000 330480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12723e+03 1.23553e+04 4.50771e+01 7.09875e+01 -9.15797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49083e+04 -1.53154e+04 -1.26205e+05 3.19619e+04 -9.42429e+04 Temperature Pressure (bar) Constr. rmsd 3.05731e+02 6.67747e+01 2.06246e-04 DD step 16524499 load imb.: force 19.6% Step Time Lambda 16524500 330490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16637e+03 1.22996e+04 3.30587e+01 5.06266e+01 -9.08285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49121e+04 -1.53749e+04 -1.25566e+05 3.15604e+04 -9.40053e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 -2.05426e+01 2.00193e-04 DD step 16524999 load imb.: force 19.9% Step Time Lambda 16525000 330500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08502e+03 1.23948e+04 4.96669e+01 5.63083e+01 -9.07621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45819e+04 -1.52750e+04 -1.25033e+05 3.15344e+04 -9.34988e+04 Temperature Pressure (bar) Constr. rmsd 3.01642e+02 1.62860e+01 1.90950e-04 DD step 16525499 load imb.: force 22.9% Step Time Lambda 16525500 330510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80650e+03 1.23337e+04 2.14938e+01 6.00071e+01 -9.05048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48612e+04 -1.51911e+04 -1.25335e+05 3.13196e+04 -9.40157e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 -3.32524e+01 1.92404e-04 DD step 16525999 load imb.: force 16.9% Step Time Lambda 16526000 330520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09021e+03 1.21744e+04 3.55770e+01 6.75523e+01 -9.14538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47918e+04 -1.50754e+04 -1.25953e+05 3.07938e+04 -9.51595e+04 Temperature Pressure (bar) Constr. rmsd 2.94557e+02 8.01455e+01 2.07408e-04 DD step 16526499 load imb.: force 18.8% Step Time Lambda 16526500 330530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09160e+03 1.24425e+04 4.10558e+01 9.71082e+01 -9.07680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51944e+04 -1.53712e+04 -1.25661e+05 3.11396e+04 -9.45217e+04 Temperature Pressure (bar) Constr. rmsd 2.97866e+02 -6.97770e+01 1.89418e-04 DD step 16526999 load imb.: force 18.1% Step Time Lambda 16527000 330540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16442e+03 1.22267e+04 3.64153e+01 5.92617e+01 -9.12043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47178e+04 -1.52895e+04 -1.25725e+05 3.15730e+04 -9.41518e+04 Temperature Pressure (bar) Constr. rmsd 3.02011e+02 3.64614e+01 1.96896e-04 DD step 16527499 load imb.: force 21.4% Step Time Lambda 16527500 330550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05464e+03 1.22431e+04 5.04849e+01 7.41374e+01 -9.08617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39952e+04 -1.51671e+04 -1.24602e+05 3.12087e+04 -9.33929e+04 Temperature Pressure (bar) Constr. rmsd 2.98526e+02 4.53986e+01 1.97325e-04 DD step 16527999 load imb.: force 17.6% Step Time Lambda 16528000 330560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11882e+03 1.23666e+04 5.55594e+01 4.51828e+01 -9.04833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50518e+04 -1.51252e+04 -1.25074e+05 3.12354e+04 -9.38388e+04 Temperature Pressure (bar) Constr. rmsd 2.98782e+02 -3.20488e+01 2.08206e-04 DD step 16528499 load imb.: force 19.8% Step Time Lambda 16528500 330570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94739e+03 1.21900e+04 1.98982e+01 9.45814e+01 -9.12571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47395e+04 -1.52014e+04 -1.25946e+05 3.11973e+04 -9.47489e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 2.35657e+01 1.98045e-04 DD step 16528999 load imb.: force 17.5% Step Time Lambda 16529000 330580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04070e+03 1.25062e+04 2.85703e+01 5.82684e+01 -9.14888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51459e+04 -1.53714e+04 -1.26372e+05 3.11976e+04 -9.51747e+04 Temperature Pressure (bar) Constr. rmsd 2.98420e+02 -1.02420e+01 1.94788e-04 DD step 16529499 load imb.: force 17.1% Step Time Lambda 16529500 330590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31828e+03 1.22150e+04 4.16967e+01 5.81751e+01 -9.12851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46506e+04 -1.52557e+04 -1.25558e+05 3.16367e+04 -9.39216e+04 Temperature Pressure (bar) Constr. rmsd 3.02621e+02 -2.26591e+01 1.85742e-04 DD step 16529999 load imb.: force 19.0% Step Time Lambda 16530000 330600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09996e+03 1.19460e+04 3.18083e+01 5.78760e+01 -9.10835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44090e+04 -1.52190e+04 -1.25576e+05 3.16312e+04 -9.39446e+04 Temperature Pressure (bar) Constr. rmsd 3.02568e+02 8.55967e+01 2.01474e-04 DD step 16530499 load imb.: force 23.8% Step Time Lambda 16530500 330610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14574e+03 1.22970e+04 3.31400e+01 5.55345e+01 -9.14145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50107e+04 -1.52583e+04 -1.26152e+05 3.13097e+04 -9.48424e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 4.01407e+01 1.94679e-04 DD step 16530999 load imb.: force 22.7% Step Time Lambda 16531000 330620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13017e+03 1.24943e+04 1.44317e+01 5.79541e+01 -9.07805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50282e+04 -1.54131e+04 -1.25525e+05 3.12023e+04 -9.43226e+04 Temperature Pressure (bar) Constr. rmsd 2.98465e+02 6.11239e+01 2.08160e-04 DD step 16531499 load imb.: force 22.8% Step Time Lambda 16531500 330630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24111e+03 1.22053e+04 3.48583e+01 5.78264e+01 -9.18036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47297e+04 -1.53493e+04 -1.26344e+05 3.12133e+04 -9.51302e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 -4.58144e+01 1.94593e-04 DD step 16531999 load imb.: force 20.0% Step Time Lambda 16532000 330640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91922e+03 1.24734e+04 3.26457e+01 5.10700e+01 -9.11413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45724e+04 -1.53012e+04 -1.25539e+05 3.10768e+04 -9.44619e+04 Temperature Pressure (bar) Constr. rmsd 2.97264e+02 2.02496e+01 2.07082e-04 DD step 16532499 load imb.: force 20.1% Step Time Lambda 16532500 330650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11746e+03 1.23966e+04 2.46129e+01 6.47319e+01 -9.14096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45878e+04 -1.52396e+04 -1.25634e+05 3.08926e+04 -9.47411e+04 Temperature Pressure (bar) Constr. rmsd 2.95502e+02 -3.10240e+01 1.93479e-04 DD step 16532999 load imb.: force 21.3% Step Time Lambda 16533000 330660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02446e+03 1.23685e+04 2.78794e+01 5.49806e+01 -9.08805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46667e+04 -1.53623e+04 -1.25434e+05 3.15585e+04 -9.38753e+04 Temperature Pressure (bar) Constr. rmsd 3.01872e+02 -3.26411e+01 1.95166e-04 DD step 16533499 load imb.: force 22.2% Step Time Lambda 16533500 330670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03712e+03 1.21838e+04 1.85997e+01 4.89718e+01 -9.14774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42585e+04 -1.52480e+04 -1.25695e+05 3.10726e+04 -9.46228e+04 Temperature Pressure (bar) Constr. rmsd 2.97224e+02 3.04167e+01 1.98800e-04 DD step 16533999 load imb.: force 22.5% Step Time Lambda 16534000 330680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06477e+03 1.21994e+04 2.65646e+01 6.64365e+01 -9.09282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46230e+04 -1.52840e+04 -1.25478e+05 3.08284e+04 -9.46496e+04 Temperature Pressure (bar) Constr. rmsd 2.94888e+02 3.15708e+01 1.82575e-04 DD step 16534499 load imb.: force 20.7% Step Time Lambda 16534500 330690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99879e+03 1.22569e+04 4.44600e+01 6.36657e+01 -9.06027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56118e+04 -1.53531e+04 -1.26204e+05 3.13099e+04 -9.48938e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 -7.34678e+01 2.00537e-04 DD step 16534999 load imb.: force 19.1% Step Time Lambda 16535000 330700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27078e+03 1.22061e+04 3.69073e+01 6.98732e+01 -9.15088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45626e+04 -1.53765e+04 -1.25864e+05 3.10390e+04 -9.48251e+04 Temperature Pressure (bar) Constr. rmsd 2.96904e+02 -1.00037e+02 1.82422e-04 DD step 16535499 load imb.: force 17.8% Step Time Lambda 16535500 330710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03617e+03 1.20301e+04 3.37334e+01 6.74571e+01 -9.11574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40031e+04 -1.51950e+04 -1.25188e+05 3.14809e+04 -9.37071e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 4.13192e+01 2.00285e-04 DD step 16535999 load imb.: force 19.9% Step Time Lambda 16536000 330720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18451e+03 1.23184e+04 3.48790e+01 5.01703e+01 -9.12468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48632e+04 -1.53471e+04 -1.25869e+05 3.15571e+04 -9.43121e+04 Temperature Pressure (bar) Constr. rmsd 3.01859e+02 1.30564e+01 1.89626e-04 DD step 16536499 load imb.: force 21.3% Step Time Lambda 16536500 330730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96578e+03 1.23646e+04 3.29123e+01 5.73262e+01 -9.12049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41254e+04 -1.52005e+04 -1.25110e+05 3.14914e+04 -9.36187e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 -8.74118e+01 1.88652e-04 DD step 16536999 load imb.: force 20.8% Step Time Lambda 16537000 330740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96376e+03 1.24424e+04 2.51257e+01 6.72313e+01 -9.07717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52138e+04 -1.54405e+04 -1.25928e+05 3.12001e+04 -9.47274e+04 Temperature Pressure (bar) Constr. rmsd 2.98444e+02 8.34208e+01 2.03994e-04 DD step 16537499 load imb.: force 25.4% Step Time Lambda 16537500 330750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22837e+03 1.23076e+04 3.98321e+01 6.49604e+01 -9.04981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53134e+04 -1.52327e+04 -1.25403e+05 3.13159e+04 -9.40875e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 -6.61447e+01 1.90981e-04 DD step 16537999 load imb.: force 19.9% Step Time Lambda 16538000 330760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31162e+03 1.24060e+04 3.83684e+01 4.80699e+01 -9.13418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47082e+04 -1.53313e+04 -1.25577e+05 3.12713e+04 -9.43060e+04 Temperature Pressure (bar) Constr. rmsd 2.99125e+02 1.08720e+01 1.98156e-04 DD step 16538499 load imb.: force 17.4% Step Time Lambda 16538500 330770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03554e+03 1.22365e+04 1.96953e+01 6.85566e+01 -9.10362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50175e+04 -1.53343e+04 -1.26028e+05 3.14532e+04 -9.45744e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 1.92810e+01 2.02595e-04 DD step 16538999 load imb.: force 19.8% Step Time Lambda 16539000 330780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10634e+03 1.23022e+04 3.79924e+01 6.14322e+01 -9.06180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48892e+04 -1.53931e+04 -1.25392e+05 3.13723e+04 -9.40201e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 2.41367e+01 1.95908e-04 DD step 16539499 load imb.: force 21.3% Step Time Lambda 16539500 330790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04786e+03 1.22563e+04 2.37347e+01 5.15446e+01 -9.04530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42354e+04 -1.51636e+04 -1.24473e+05 3.15284e+04 -9.29442e+04 Temperature Pressure (bar) Constr. rmsd 3.01585e+02 -4.29660e+01 2.02493e-04 DD step 16539999 load imb.: force 21.8% Step Time Lambda 16540000 330800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00947e+03 1.25180e+04 2.48442e+01 6.25885e+01 -9.14748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46611e+04 -1.53932e+04 -1.25914e+05 3.10371e+04 -9.48771e+04 Temperature Pressure (bar) Constr. rmsd 2.96885e+02 -1.88155e+02 1.87346e-04 DD step 16540499 load imb.: force 18.7% Step Time Lambda 16540500 330810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14678e+03 1.24519e+04 3.54688e+01 5.33627e+01 -9.11366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47123e+04 -1.52825e+04 -1.25444e+05 3.16471e+04 -9.37968e+04 Temperature Pressure (bar) Constr. rmsd 3.02720e+02 -3.64753e+01 2.04460e-04 DD step 16540999 load imb.: force 20.9% Step Time Lambda 16541000 330820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99737e+03 1.21362e+04 2.06155e+01 7.06406e+01 -9.08590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47912e+04 -1.51497e+04 -1.25575e+05 3.13954e+04 -9.41797e+04 Temperature Pressure (bar) Constr. rmsd 3.00312e+02 -2.61104e+01 1.98843e-04 DD step 16541499 load imb.: force 23.3% Step Time Lambda 16541500 330830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13139e+03 1.22482e+04 4.05056e+01 8.26150e+01 -9.07248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50509e+04 -1.52225e+04 -1.25495e+05 3.13390e+04 -9.41565e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 7.17454e+01 1.96676e-04 DD step 16541999 load imb.: force 20.3% Step Time Lambda 16542000 330840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19927e+03 1.22510e+04 3.28191e+01 4.71658e+01 -9.08890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51342e+04 -1.53535e+04 -1.25846e+05 3.16195e+04 -9.42270e+04 Temperature Pressure (bar) Constr. rmsd 3.02456e+02 -6.17619e+01 1.91014e-04 DD step 16542499 load imb.: force 21.2% Step Time Lambda 16542500 330850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01911e+03 1.24581e+04 3.85559e+01 5.07187e+01 -9.06630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51910e+04 -1.53793e+04 -1.25667e+05 3.14006e+04 -9.42663e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 8.69279e+01 2.01015e-04 DD step 16542999 load imb.: force 21.9% Step Time Lambda 16543000 330860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13059e+03 1.24034e+04 4.18443e+01 4.77713e+01 -9.11513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49309e+04 -1.54832e+04 -1.25942e+05 3.09854e+04 -9.49563e+04 Temperature Pressure (bar) Constr. rmsd 2.96391e+02 -5.40505e+01 1.95288e-04 DD step 16543499 load imb.: force 19.8% Step Time Lambda 16543500 330870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11947e+03 1.23993e+04 2.74807e+01 6.97456e+01 -9.16711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45837e+04 -1.52536e+04 -1.25892e+05 3.12197e+04 -9.46726e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 -2.97402e+01 1.97275e-04 DD step 16543999 load imb.: force 21.3% Step Time Lambda 16544000 330880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08718e+03 1.23679e+04 2.20481e+01 6.81740e+01 -9.11973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43888e+04 -1.52622e+04 -1.25303e+05 3.11526e+04 -9.41503e+04 Temperature Pressure (bar) Constr. rmsd 2.97990e+02 -1.43261e+01 1.97475e-04 DD step 16544499 load imb.: force 17.9% Step Time Lambda 16544500 330890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97017e+03 1.26475e+04 2.13000e+01 5.14918e+01 -9.14424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52286e+04 -1.53385e+04 -1.26319e+05 3.12537e+04 -9.50653e+04 Temperature Pressure (bar) Constr. rmsd 2.98956e+02 -1.47615e+02 1.92216e-04 DD step 16544999 load imb.: force 18.9% Step Time Lambda 16545000 330900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06780e+03 1.20505e+04 1.62779e+01 5.75947e+01 -9.11186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42263e+04 -1.51165e+04 -1.25269e+05 3.09598e+04 -9.43095e+04 Temperature Pressure (bar) Constr. rmsd 2.96145e+02 9.35519e-01 1.97128e-04 DD step 16545499 load imb.: force 17.4% Step Time Lambda 16545500 330910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98609e+03 1.22965e+04 3.47704e+01 7.91228e+01 -9.14012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44367e+04 -1.52297e+04 -1.25671e+05 3.17942e+04 -9.38770e+04 Temperature Pressure (bar) Constr. rmsd 3.04127e+02 4.63994e+00 2.10214e-04 DD step 16545999 load imb.: force 21.2% Step Time Lambda 16546000 330920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97259e+03 1.23185e+04 2.23799e+01 7.45532e+01 -9.16875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40091e+04 -1.51550e+04 -1.25464e+05 3.14230e+04 -9.40406e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 -8.38268e+00 2.02748e-04 DD step 16546499 load imb.: force 20.3% Step Time Lambda 16546500 330930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14702e+03 1.24761e+04 3.64191e+01 5.75899e+01 -9.11376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47970e+04 -1.53249e+04 -1.25542e+05 3.13183e+04 -9.42241e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 2.74833e+01 1.87192e-04 DD step 16546999 load imb.: force 19.4% Step Time Lambda 16547000 330940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25026e+03 1.23658e+04 2.34651e+01 4.88478e+01 -9.14025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44282e+04 -1.52371e+04 -1.25379e+05 3.11101e+04 -9.42693e+04 Temperature Pressure (bar) Constr. rmsd 2.97584e+02 -1.99357e+01 2.04340e-04 DD step 16547499 load imb.: force 23.1% Step Time Lambda 16547500 330950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23795e+03 1.22781e+04 2.31032e+01 7.37075e+01 -9.07584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47744e+04 -1.51675e+04 -1.25087e+05 3.14246e+04 -9.36629e+04 Temperature Pressure (bar) Constr. rmsd 3.00591e+02 2.42878e+01 1.94642e-04 DD step 16547999 load imb.: force 20.9% Step Time Lambda 16548000 330960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17712e+03 1.24249e+04 3.87327e+01 6.41910e+01 -9.15231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48227e+04 -1.52158e+04 -1.25857e+05 3.15684e+04 -9.42883e+04 Temperature Pressure (bar) Constr. rmsd 3.01967e+02 4.91229e+01 2.02597e-04 DD step 16548499 load imb.: force 19.1% Step Time Lambda 16548500 330970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08977e+03 1.22661e+04 3.68407e+01 7.50958e+01 -9.11345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45863e+04 -1.52914e+04 -1.25544e+05 3.16405e+04 -9.39039e+04 Temperature Pressure (bar) Constr. rmsd 3.02657e+02 -5.45350e+01 2.02178e-04 DD step 16548999 load imb.: force 20.2% Step Time Lambda 16549000 330980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13076e+03 1.24016e+04 3.10146e+01 5.18349e+01 -9.13738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48776e+04 -1.53364e+04 -1.25972e+05 3.16488e+04 -9.43237e+04 Temperature Pressure (bar) Constr. rmsd 3.02736e+02 -3.16110e+01 1.92488e-04 DD step 16549499 load imb.: force 19.7% Step Time Lambda 16549500 330990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05350e+03 1.21777e+04 2.50295e+01 6.64469e+01 -9.10153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44249e+04 -1.52562e+04 -1.25374e+05 3.09022e+04 -9.44715e+04 Temperature Pressure (bar) Constr. rmsd 2.95595e+02 5.68790e+01 1.94118e-04 DD step 16549999 load imb.: force 20.2% Step Time Lambda 16550000 331000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10576e+03 1.24448e+04 2.79624e+01 5.66374e+01 -9.16734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49014e+04 -1.53563e+04 -1.26296e+05 3.15434e+04 -9.47524e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 -6.81682e+01 2.01508e-04 DD step 16550499 load imb.: force 19.0% Step Time Lambda 16550500 331010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03788e+03 1.23444e+04 2.89012e+01 4.21929e+01 -9.11839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47251e+04 -1.53464e+04 -1.25802e+05 3.10211e+04 -9.47809e+04 Temperature Pressure (bar) Constr. rmsd 2.96732e+02 1.86738e+01 1.88174e-04 DD step 16550999 load imb.: force 22.6% Step Time Lambda 16551000 331020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14689e+03 1.24020e+04 3.71391e+01 5.95660e+01 -9.16524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48858e+04 -1.52776e+04 -1.26170e+05 3.12008e+04 -9.49695e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 -9.09081e-01 1.95274e-04 DD step 16551499 load imb.: force 19.9% Step Time Lambda 16551500 331030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01299e+03 1.24455e+04 2.33768e+01 5.29650e+01 -9.13846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52026e+04 -1.52942e+04 -1.26347e+05 3.12450e+04 -9.51017e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 2.63412e+01 1.92643e-04 DD step 16551999 load imb.: force 22.7% Step Time Lambda 16552000 331040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17707e+03 1.22401e+04 3.42652e+01 6.53719e+01 -9.11867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46561e+04 -1.52477e+04 -1.25574e+05 3.13224e+04 -9.42514e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 1.22913e+01 2.03542e-04 DD step 16552499 load imb.: force 17.7% Step Time Lambda 16552500 331050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08628e+03 1.22496e+04 3.04180e+01 7.07051e+01 -9.06858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53782e+04 -1.54291e+04 -1.26056e+05 3.13158e+04 -9.47402e+04 Temperature Pressure (bar) Constr. rmsd 2.99551e+02 -6.13178e+01 2.00859e-04 DD step 16552999 load imb.: force 17.5% Step Time Lambda 16553000 331060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05590e+03 1.24470e+04 4.41762e+01 5.39905e+01 -9.13629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54341e+04 -1.53857e+04 -1.26582e+05 3.12338e+04 -9.53479e+04 Temperature Pressure (bar) Constr. rmsd 2.98766e+02 -1.03844e+02 2.01071e-04 DD step 16553499 load imb.: force 20.2% Step Time Lambda 16553500 331070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33760e+03 1.23464e+04 4.55388e+01 5.45510e+01 -9.10500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51438e+04 -1.54717e+04 -1.25881e+05 3.10739e+04 -9.48075e+04 Temperature Pressure (bar) Constr. rmsd 2.97237e+02 1.10489e+02 2.03308e-04 DD step 16553999 load imb.: force 21.3% Step Time Lambda 16554000 331080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21069e+03 1.21615e+04 3.21881e+01 4.77394e+01 -9.17307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44616e+04 -1.52788e+04 -1.26019e+05 3.12981e+04 -9.47208e+04 Temperature Pressure (bar) Constr. rmsd 2.99382e+02 5.50369e+01 1.97489e-04 DD step 16554499 load imb.: force 21.0% Step Time Lambda 16554500 331090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08773e+03 1.22153e+04 3.06863e+01 5.67687e+01 -9.12478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49759e+04 -1.53088e+04 -1.26142e+05 3.09144e+04 -9.52275e+04 Temperature Pressure (bar) Constr. rmsd 2.95712e+02 -2.83465e+01 1.87649e-04 DD step 16554999 load imb.: force 22.6% Step Time Lambda 16555000 331100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35109e+03 1.20949e+04 4.87511e+01 4.13976e+01 -9.08658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45281e+04 -1.52814e+04 -1.25139e+05 3.14303e+04 -9.37088e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 -4.61750e+01 2.04028e-04 DD step 16555499 load imb.: force 17.2% Step Time Lambda 16555500 331110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19457e+03 1.23029e+04 2.89812e+01 6.62014e+01 -9.17051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47437e+04 -1.52962e+04 -1.26152e+05 3.15620e+04 -9.45904e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 3.00456e+01 1.97564e-04 DD step 16555999 load imb.: force 19.6% Step Time Lambda 16556000 331120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20026e+03 1.24053e+04 4.45453e+01 5.95249e+01 -9.17368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53384e+04 -1.53103e+04 -1.26676e+05 3.11819e+04 -9.54939e+04 Temperature Pressure (bar) Constr. rmsd 2.98270e+02 3.61571e+01 1.91509e-04 DD step 16556499 load imb.: force 19.2% Step Time Lambda 16556500 331130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00122e+03 1.21852e+04 3.19830e+01 5.32825e+01 -9.18075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48151e+04 -1.50717e+04 -1.26423e+05 3.15867e+04 -9.48359e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 -3.76065e+01 1.85860e-04 DD step 16556999 load imb.: force 18.9% Step Time Lambda 16557000 331140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09890e+03 1.21872e+04 3.48733e+01 6.96335e+01 -9.12724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48886e+04 -1.52504e+04 -1.26021e+05 3.14684e+04 -9.45524e+04 Temperature Pressure (bar) Constr. rmsd 3.01010e+02 -1.44784e+01 1.91778e-04 DD step 16557499 load imb.: force 22.9% Step Time Lambda 16557500 331150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18791e+03 1.21127e+04 3.96165e+01 6.43983e+01 -9.11214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47409e+04 -1.52938e+04 -1.25751e+05 3.13866e+04 -9.43648e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 7.58093e+01 1.89113e-04 DD step 16557999 load imb.: force 18.1% Step Time Lambda 16558000 331160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11764e+03 1.19863e+04 4.11059e+01 4.56664e+01 -9.15192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40843e+04 -1.50875e+04 -1.25500e+05 3.14562e+04 -9.40441e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 -6.41606e+01 1.99547e-04 DD step 16558499 load imb.: force 18.8% Step Time Lambda 16558500 331170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15306e+03 1.23003e+04 1.94712e+01 5.53058e+01 -9.13495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54998e+04 -1.51995e+04 -1.26521e+05 3.12814e+04 -9.52395e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 7.28974e+01 1.98077e-04 DD step 16558999 load imb.: force 26.3% Step Time Lambda 16559000 331180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05452e+03 1.19852e+04 3.25357e+01 6.45961e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44275e+04 -1.52335e+04 -1.25610e+05 3.13431e+04 -9.42671e+04 Temperature Pressure (bar) Constr. rmsd 2.99812e+02 -7.24565e+01 1.93401e-04 DD step 16559499 load imb.: force 18.8% Step Time Lambda 16559500 331190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24833e+03 1.25003e+04 2.14747e+01 3.55480e+01 -9.12294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51372e+04 -1.54628e+04 -1.26024e+05 3.15116e+04 -9.45122e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 -2.90469e+01 1.91470e-04 DD step 16559999 load imb.: force 18.4% Step Time Lambda 16560000 331200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02444e+03 1.21969e+04 2.61393e+01 7.07820e+01 -9.12277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46723e+04 -1.52971e+04 -1.25879e+05 3.12968e+04 -9.45820e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 3.53550e+01 1.89355e-04 DD step 16560499 load imb.: force 19.8% Step Time Lambda 16560500 331210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19755e+03 1.22041e+04 3.47812e+01 5.64462e+01 -9.09884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57035e+04 -1.54180e+04 -1.26617e+05 3.13158e+04 -9.53013e+04 Temperature Pressure (bar) Constr. rmsd 2.99551e+02 5.90733e+01 1.86643e-04 DD step 16560999 load imb.: force 19.0% Step Time Lambda 16561000 331220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26654e+03 1.22496e+04 4.93404e+01 4.09762e+01 -9.09832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50345e+04 -1.53116e+04 -1.25723e+05 3.15819e+04 -9.41409e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 1.00926e+02 2.02766e-04 DD step 16561499 load imb.: force 16.9% Step Time Lambda 16561500 331230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19794e+03 1.20642e+04 2.19436e+01 7.22516e+01 -9.11737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46982e+04 -1.51648e+04 -1.25680e+05 3.15845e+04 -9.40958e+04 Temperature Pressure (bar) Constr. rmsd 3.02121e+02 -5.93894e+00 1.95386e-04 DD step 16561999 load imb.: force 23.5% Step Time Lambda 16562000 331240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11727e+03 1.20692e+04 3.17691e+01 3.73479e+01 -9.12161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45131e+04 -1.51342e+04 -1.25608e+05 3.09338e+04 -9.46742e+04 Temperature Pressure (bar) Constr. rmsd 2.95897e+02 9.87456e+00 1.81149e-04 DD step 16562499 load imb.: force 18.0% Step Time Lambda 16562500 331250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22085e+03 1.23234e+04 1.94096e+01 6.05434e+01 -9.04057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53346e+04 -1.53420e+04 -1.25458e+05 3.15531e+04 -9.39050e+04 Temperature Pressure (bar) Constr. rmsd 3.01821e+02 3.43338e+01 1.94452e-04 DD step 16562999 load imb.: force 23.9% Step Time Lambda 16563000 331260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00975e+03 1.21756e+04 2.44929e+01 4.39849e+01 -9.08149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46468e+04 -1.52685e+04 -1.25476e+05 3.11058e+04 -9.43706e+04 Temperature Pressure (bar) Constr. rmsd 2.97543e+02 -1.01996e+02 1.84678e-04 DD step 16563499 load imb.: force 20.2% Step Time Lambda 16563500 331270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07415e+03 1.24295e+04 4.14507e+01 5.73009e+01 -9.04125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50604e+04 -1.54180e+04 -1.25288e+05 3.13918e+04 -9.38966e+04 Temperature Pressure (bar) Constr. rmsd 3.00278e+02 7.60709e+00 1.90855e-04 DD step 16563999 load imb.: force 19.4% Step Time Lambda 16564000 331280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04483e+03 1.21072e+04 2.47518e+01 3.75965e+01 -9.10615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44999e+04 -1.52189e+04 -1.25566e+05 3.17194e+04 -9.38464e+04 Temperature Pressure (bar) Constr. rmsd 3.03412e+02 -6.70577e+00 1.98057e-04 DD step 16564499 load imb.: force 26.7% Step Time Lambda 16564500 331290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15024e+03 1.22166e+04 2.95077e+01 5.58433e+01 -9.14310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44460e+04 -1.52177e+04 -1.25642e+05 3.14879e+04 -9.41545e+04 Temperature Pressure (bar) Constr. rmsd 3.01197e+02 -6.68966e+00 1.97905e-04 DD step 16564999 load imb.: force 18.9% Step Time Lambda 16565000 331300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15980e+03 1.22243e+04 4.41652e+01 7.30808e+01 -9.08488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45392e+04 -1.51920e+04 -1.25079e+05 3.15831e+04 -9.34954e+04 Temperature Pressure (bar) Constr. rmsd 3.02108e+02 -6.48694e+01 1.95947e-04 DD step 16565499 load imb.: force 20.2% Step Time Lambda 16565500 331310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11164e+03 1.24467e+04 4.02503e+01 5.55350e+01 -9.06720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53225e+04 -1.53364e+04 -1.25677e+05 3.15845e+04 -9.40922e+04 Temperature Pressure (bar) Constr. rmsd 3.02121e+02 5.18557e+01 2.09851e-04 DD step 16565999 load imb.: force 18.3% Step Time Lambda 16566000 331320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12339e+03 1.23678e+04 4.26874e+01 7.45447e+01 -9.15968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47759e+04 -1.53070e+04 -1.26071e+05 3.12999e+04 -9.47713e+04 Temperature Pressure (bar) Constr. rmsd 2.99399e+02 4.35100e+01 1.89107e-04 DD step 16566499 load imb.: force 18.1% Step Time Lambda 16566500 331330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00129e+03 1.20558e+04 3.80468e+01 4.73469e+01 -9.10466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43538e+04 -1.52086e+04 -1.25466e+05 3.20037e+04 -9.34628e+04 Temperature Pressure (bar) Constr. rmsd 3.06131e+02 5.95280e+00 2.09638e-04 DD step 16566999 load imb.: force 18.4% Step Time Lambda 16567000 331340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12405e+03 1.20765e+04 3.18152e+01 6.56841e+01 -9.12184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42164e+04 -1.52964e+04 -1.25433e+05 3.14409e+04 -9.39922e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 7.96746e+00 1.96036e-04 DD step 16567499 load imb.: force 19.7% Step Time Lambda 16567500 331350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14465e+03 1.22344e+04 2.36830e+01 7.85134e+01 -9.12910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43149e+04 -1.51687e+04 -1.25293e+05 3.15046e+04 -9.37887e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 3.54368e+01 1.93179e-04 DD step 16567999 load imb.: force 23.2% Step Time Lambda 16568000 331360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04560e+03 1.21732e+04 2.12546e+01 6.25355e+01 -9.11637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48482e+04 -1.51950e+04 -1.25904e+05 3.13394e+04 -9.45649e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 -7.81639e+01 1.96388e-04 DD step 16568499 load imb.: force 22.1% Step Time Lambda 16568500 331370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97832e+03 1.22499e+04 3.89059e+01 5.02252e+01 -9.09692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49222e+04 -1.52214e+04 -1.25795e+05 3.15095e+04 -9.42858e+04 Temperature Pressure (bar) Constr. rmsd 3.01403e+02 4.33100e+01 1.94955e-04 DD step 16568999 load imb.: force 17.6% Step Time Lambda 16569000 331380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14869e+03 1.23859e+04 2.90298e+01 5.29398e+01 -9.05399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44704e+04 -1.53275e+04 -1.24721e+05 3.11797e+04 -9.35416e+04 Temperature Pressure (bar) Constr. rmsd 2.98249e+02 -1.50487e+00 1.93937e-04 DD step 16569499 load imb.: force 18.5% Step Time Lambda 16569500 331390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06111e+03 1.22646e+04 2.57003e+01 8.44122e+01 -9.06285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44680e+04 -1.51883e+04 -1.24849e+05 3.09327e+04 -9.39162e+04 Temperature Pressure (bar) Constr. rmsd 2.95887e+02 1.25300e+02 1.87216e-04 DD step 16569999 load imb.: force 19.1% Step Time Lambda 16570000 331400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03796e+03 1.22143e+04 2.94577e+01 7.81813e+01 -9.13937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44653e+04 -1.52998e+04 -1.25799e+05 3.13208e+04 -9.44781e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 -5.65056e+01 1.86885e-04 DD step 16570499 load imb.: force 21.1% Step Time Lambda 16570500 331410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18153e+03 1.21455e+04 4.18687e+01 7.70025e+01 -9.14652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44072e+04 -1.50478e+04 -1.25474e+05 3.11899e+04 -9.42844e+04 Temperature Pressure (bar) Constr. rmsd 2.98347e+02 -6.62835e+01 1.93574e-04 DD step 16570999 load imb.: force 22.1% Step Time Lambda 16571000 331420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99519e+03 1.22142e+04 2.68750e+01 7.98293e+01 -9.13510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45527e+04 -1.51252e+04 -1.25713e+05 3.10596e+04 -9.46533e+04 Temperature Pressure (bar) Constr. rmsd 2.97100e+02 -4.36108e+01 1.99404e-04 DD step 16571499 load imb.: force 18.9% Step Time Lambda 16571500 331430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04790e+03 1.19224e+04 2.95162e+01 6.36710e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42840e+04 -1.50964e+04 -1.25350e+05 3.13143e+04 -9.40356e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 4.93929e+01 1.90683e-04 DD step 16571999 load imb.: force 19.5% Step Time Lambda 16572000 331440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07969e+03 1.24359e+04 3.94474e+01 6.76650e+01 -9.10857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50238e+04 -1.53755e+04 -1.25862e+05 3.16301e+04 -9.42321e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 -3.51250e+01 2.13516e-04 DD step 16572499 load imb.: force 18.6% Step Time Lambda 16572500 331450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93466e+03 1.23952e+04 3.92635e+01 6.72216e+01 -9.05129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50385e+04 -1.52624e+04 -1.25377e+05 3.10802e+04 -9.42972e+04 Temperature Pressure (bar) Constr. rmsd 2.97297e+02 6.94005e+00 1.93328e-04 DD step 16572999 load imb.: force 19.9% Step Time Lambda 16573000 331460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00223e+03 1.24411e+04 3.30032e+01 6.92667e+01 -9.06710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55430e+04 -1.52684e+04 -1.25937e+05 3.16057e+04 -9.43312e+04 Temperature Pressure (bar) Constr. rmsd 3.02324e+02 1.59020e+01 2.12172e-04 DD step 16573499 load imb.: force 21.2% Step Time Lambda 16573500 331470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05393e+03 1.23644e+04 2.10233e+01 5.11455e+01 -9.10996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45442e+04 -1.52959e+04 -1.25449e+05 3.16565e+04 -9.37927e+04 Temperature Pressure (bar) Constr. rmsd 3.02810e+02 -2.39839e+01 1.98600e-04 DD step 16573999 load imb.: force 19.4% Step Time Lambda 16574000 331480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07725e+03 1.24139e+04 2.25012e+01 5.45038e+01 -9.12311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47298e+04 -1.52314e+04 -1.25624e+05 3.15392e+04 -9.40848e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 2.87245e-01 1.90536e-04 DD step 16574499 load imb.: force 17.6% Step Time Lambda 16574500 331490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19485e+03 1.23982e+04 1.94770e+01 5.98092e+01 -9.06503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54729e+04 -1.54859e+04 -1.25937e+05 3.13524e+04 -9.45845e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 -1.78805e+00 1.97003e-04 DD step 16574999 load imb.: force 17.0% Step Time Lambda 16575000 331500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96886e+03 1.25086e+04 3.83475e+01 6.78670e+01 -9.09897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52918e+04 -1.52865e+04 -1.25984e+05 3.15964e+04 -9.43880e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 4.36899e+01 1.99854e-04 DD step 16575499 load imb.: force 20.5% Step Time Lambda 16575500 331510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03640e+03 1.23409e+04 3.29703e+01 7.11248e+01 -9.11494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48519e+04 -1.52980e+04 -1.25818e+05 3.14218e+04 -9.43961e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 4.72300e+01 1.96258e-04 DD step 16575999 load imb.: force 21.0% Step Time Lambda 16576000 331520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89899e+03 1.23754e+04 3.70901e+01 7.98355e+01 -9.08404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49153e+04 -1.53562e+04 -1.25721e+05 3.09813e+04 -9.47392e+04 Temperature Pressure (bar) Constr. rmsd 2.96352e+02 -5.08184e+01 1.83616e-04 DD step 16576499 load imb.: force 20.3% Step Time Lambda 16576500 331530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24855e+03 1.21382e+04 2.03602e+01 6.68253e+01 -9.10908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47652e+04 -1.51768e+04 -1.25559e+05 3.15660e+04 -9.39928e+04 Temperature Pressure (bar) Constr. rmsd 3.01945e+02 8.72003e+01 1.80700e-04 DD step 16576999 load imb.: force 20.3% Step Time Lambda 16577000 331540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90350e+03 1.20391e+04 2.60651e+01 6.69403e+01 -9.11926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44272e+04 -1.51264e+04 -1.25711e+05 3.10938e+04 -9.46167e+04 Temperature Pressure (bar) Constr. rmsd 2.97428e+02 -6.00947e+01 1.92788e-04 DD step 16577499 load imb.: force 19.8% Step Time Lambda 16577500 331550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25406e+03 1.24530e+04 4.05636e+01 5.79940e+01 -9.05346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56403e+04 -1.54278e+04 -1.25797e+05 3.08607e+04 -9.49365e+04 Temperature Pressure (bar) Constr. rmsd 2.95197e+02 -1.03077e+02 2.00576e-04 DD step 16577999 load imb.: force 20.4% Step Time Lambda 16578000 331560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14638e+03 1.20652e+04 2.65235e+01 5.07991e+01 -9.06016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45877e+04 -1.52674e+04 -1.25168e+05 3.12744e+04 -9.38934e+04 Temperature Pressure (bar) Constr. rmsd 2.99155e+02 -6.52838e+01 1.96781e-04 DD step 16578499 load imb.: force 23.8% Step Time Lambda 16578500 331570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95697e+03 1.19811e+04 3.06174e+01 7.41837e+01 -9.12211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44968e+04 -1.51417e+04 -1.25817e+05 3.13120e+04 -9.45047e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 -5.23409e+01 1.91940e-04 DD step 16578999 load imb.: force 17.8% Step Time Lambda 16579000 331580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18974e+03 1.19815e+04 2.68261e+01 5.75516e+01 -9.13515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40349e+04 -1.51007e+04 -1.25232e+05 3.11954e+04 -9.40361e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 8.46706e+01 2.02316e-04 DD step 16579499 load imb.: force 19.5% Step Time Lambda 16579500 331590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14401e+03 1.20809e+04 2.17620e+01 4.94020e+01 -9.09612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45247e+04 -1.53274e+04 -1.25517e+05 3.10235e+04 -9.44937e+04 Temperature Pressure (bar) Constr. rmsd 2.96755e+02 6.35579e+01 1.94146e-04 DD step 16579999 load imb.: force 19.7% Step Time Lambda 16580000 331600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15817e+03 1.23069e+04 4.58498e+01 3.71035e+01 -9.12746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45723e+04 -1.53051e+04 -1.25604e+05 3.13419e+04 -9.42620e+04 Temperature Pressure (bar) Constr. rmsd 2.99800e+02 -7.13803e+01 1.84734e-04 DD step 16580499 load imb.: force 20.4% Step Time Lambda 16580500 331610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07121e+03 1.21121e+04 4.21324e+01 5.10866e+01 -9.07897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52117e+04 -1.52442e+04 -1.25969e+05 3.12854e+04 -9.46837e+04 Temperature Pressure (bar) Constr. rmsd 2.99260e+02 1.49994e+00 1.96168e-04 DD step 16580999 load imb.: force 21.8% Step Time Lambda 16581000 331620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06590e+03 1.21116e+04 3.94414e+01 6.47431e+01 -9.12196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44984e+04 -1.51838e+04 -1.25620e+05 3.17603e+04 -9.38598e+04 Temperature Pressure (bar) Constr. rmsd 3.03803e+02 4.56156e+01 1.97006e-04 DD step 16581499 load imb.: force 19.8% Step Time Lambda 16581500 331630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99516e+03 1.22978e+04 4.02068e+01 6.92811e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47023e+04 -1.52077e+04 -1.25590e+05 3.11128e+04 -9.44774e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 7.53538e+01 1.81242e-04 DD step 16581999 load imb.: force 18.9% Step Time Lambda 16582000 331640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04046e+03 1.22160e+04 3.55840e+01 5.50070e+01 -9.10558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53899e+04 -1.53696e+04 -1.26468e+05 3.06679e+04 -9.58005e+04 Temperature Pressure (bar) Constr. rmsd 2.93353e+02 2.60805e+01 1.87331e-04 DD step 16582499 load imb.: force 23.9% Step Time Lambda 16582500 331650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86709e+03 1.24612e+04 3.47750e+01 8.79392e+01 -9.06825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47945e+04 -1.53205e+04 -1.25347e+05 3.19473e+04 -9.33993e+04 Temperature Pressure (bar) Constr. rmsd 3.05591e+02 4.52511e+00 2.06512e-04 DD step 16582999 load imb.: force 22.9% Step Time Lambda 16583000 331660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05485e+03 1.22119e+04 5.77966e+01 5.86821e+01 -9.14510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48277e+04 -1.52398e+04 -1.26135e+05 3.17767e+04 -9.43586e+04 Temperature Pressure (bar) Constr. rmsd 3.03960e+02 -5.38034e+01 1.97073e-04 DD step 16583499 load imb.: force 17.9% Step Time Lambda 16583500 331670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13761e+03 1.25286e+04 5.24606e+01 6.38511e+01 -9.09545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52869e+04 -1.54387e+04 -1.25898e+05 3.14083e+04 -9.44893e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 5.74108e+00 1.98517e-04 DD step 16583999 load imb.: force 19.9% Step Time Lambda 16584000 331680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04028e+03 1.22519e+04 2.95591e+01 5.46619e+01 -9.04852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51795e+04 -1.52334e+04 -1.25522e+05 3.13512e+04 -9.41705e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 -2.81564e+01 1.98413e-04 DD step 16584499 load imb.: force 22.6% Step Time Lambda 16584500 331690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13205e+03 1.23227e+04 3.65298e+01 7.20987e+01 -9.12582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48346e+04 -1.53615e+04 -1.25891e+05 3.11096e+04 -9.47813e+04 Temperature Pressure (bar) Constr. rmsd 2.97578e+02 -6.04618e+01 1.89313e-04 DD step 16584999 load imb.: force 19.9% Step Time Lambda 16585000 331700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08941e+03 1.23353e+04 3.81365e+01 5.18585e+01 -9.12744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51380e+04 -1.53319e+04 -1.26230e+05 3.11112e+04 -9.51185e+04 Temperature Pressure (bar) Constr. rmsd 2.97593e+02 4.56926e+00 1.91591e-04 DD step 16585499 load imb.: force 21.1% Step Time Lambda 16585500 331710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04531e+03 1.24204e+04 4.31536e+01 5.38415e+01 -9.12613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41562e+04 -1.51251e+04 -1.24980e+05 3.15901e+04 -9.33899e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 -6.51436e+01 1.96388e-04 DD step 16585999 load imb.: force 21.0% Step Time Lambda 16586000 331720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16726e+03 1.23706e+04 2.36520e+01 7.19313e+01 -9.07228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52808e+04 -1.51661e+04 -1.25536e+05 3.12726e+04 -9.42637e+04 Temperature Pressure (bar) Constr. rmsd 2.99138e+02 -8.50294e+00 1.94651e-04 DD step 16586499 load imb.: force 18.5% Step Time Lambda 16586500 331730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05270e+03 1.24084e+04 5.09691e+01 9.79660e+01 -9.11397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49402e+04 -1.53298e+04 -1.25800e+05 3.16332e+04 -9.41665e+04 Temperature Pressure (bar) Constr. rmsd 3.02587e+02 2.51774e+01 1.90645e-04 DD step 16586999 load imb.: force 21.1% Step Time Lambda 16587000 331740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06438e+03 1.24480e+04 4.06490e+01 5.18480e+01 -9.12914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51644e+04 -1.53906e+04 -1.26241e+05 3.08253e+04 -9.54161e+04 Temperature Pressure (bar) Constr. rmsd 2.94859e+02 2.35916e+01 1.96729e-04 DD step 16587499 load imb.: force 17.7% Step Time Lambda 16587500 331750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14118e+03 1.22508e+04 4.80373e+01 6.16666e+01 -9.09496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50921e+04 -1.54167e+04 -1.25957e+05 3.16233e+04 -9.43334e+04 Temperature Pressure (bar) Constr. rmsd 3.02492e+02 8.59663e+01 1.89132e-04 DD step 16587999 load imb.: force 20.1% Step Time Lambda 16588000 331760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12197e+03 1.20475e+04 3.49344e+01 5.34632e+01 -9.07101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46518e+04 -1.52609e+04 -1.25365e+05 3.14773e+04 -9.38877e+04 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 -6.28761e+01 1.92426e-04 DD step 16588499 load imb.: force 21.9% Step Time Lambda 16588500 331770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18771e+03 1.21044e+04 4.27591e+01 5.15007e+01 -9.07705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50277e+04 -1.52434e+04 -1.25655e+05 3.18579e+04 -9.37974e+04 Temperature Pressure (bar) Constr. rmsd 3.04737e+02 4.84936e+01 1.92981e-04 DD step 16588999 load imb.: force 18.8% Step Time Lambda 16589000 331780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07387e+03 1.23889e+04 4.89136e+01 4.78585e+01 -9.11189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46845e+04 -1.52788e+04 -1.25523e+05 3.13894e+04 -9.41332e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 3.48400e+01 2.00098e-04 DD step 16589499 load imb.: force 20.4% Step Time Lambda 16589500 331790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97498e+03 1.22720e+04 2.61898e+01 7.68915e+01 -9.16791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47357e+04 -1.50627e+04 -1.26127e+05 3.13999e+04 -9.47275e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 -6.28858e+01 1.94512e-04 DD step 16589999 load imb.: force 16.8% Step Time Lambda 16590000 331800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92928e+03 1.21831e+04 2.61832e+01 4.59746e+01 -9.06685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45491e+04 -1.53505e+04 -1.25383e+05 3.11214e+04 -9.42620e+04 Temperature Pressure (bar) Constr. rmsd 2.97692e+02 -6.37045e+00 1.95810e-04 DD step 16590499 load imb.: force 22.2% Step Time Lambda 16590500 331810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16913e+03 1.22108e+04 2.24393e+01 5.66271e+01 -9.08610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42761e+04 -1.51144e+04 -1.24793e+05 3.17753e+04 -9.30173e+04 Temperature Pressure (bar) Constr. rmsd 3.03947e+02 3.04894e+01 1.94988e-04 DD step 16590999 load imb.: force 23.7% Step Time Lambda 16591000 331820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97655e+03 1.22125e+04 3.39064e+01 5.31226e+01 -9.08043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45984e+04 -1.52475e+04 -1.25374e+05 3.10790e+04 -9.42952e+04 Temperature Pressure (bar) Constr. rmsd 2.97286e+02 -6.24180e+01 1.80825e-04 DD step 16591499 load imb.: force 18.8% Step Time Lambda 16591500 331830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02098e+03 1.20639e+04 2.53562e+01 4.85005e+01 -9.11196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48715e+04 -1.51700e+04 -1.26002e+05 3.14031e+04 -9.45992e+04 Temperature Pressure (bar) Constr. rmsd 3.00386e+02 -2.49716e+01 1.94462e-04 DD step 16591999 load imb.: force 19.3% Step Time Lambda 16592000 331840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98459e+03 1.24473e+04 2.17883e+01 6.78591e+01 -9.15445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44952e+04 -1.54634e+04 -1.25982e+05 3.12541e+04 -9.47275e+04 Temperature Pressure (bar) Constr. rmsd 2.98960e+02 3.09696e+00 1.99040e-04 DD step 16592499 load imb.: force 17.5% Step Time Lambda 16592500 331850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24164e+03 1.22115e+04 2.77161e+01 6.39351e+01 -9.16359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46820e+04 -1.53417e+04 -1.26115e+05 3.13631e+04 -9.47516e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 -2.68652e+01 1.94474e-04 DD step 16592999 load imb.: force 22.6% Step Time Lambda 16593000 331860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13264e+03 1.21764e+04 1.75968e+01 8.39358e+01 -9.11402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49611e+04 -1.52829e+04 -1.25974e+05 3.13841e+04 -9.45896e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 4.00725e+00 1.89601e-04 DD step 16593499 load imb.: force 17.4% Step Time Lambda 16593500 331870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95111e+03 1.22211e+04 2.59968e+01 7.15103e+01 -9.07310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44100e+04 -1.51786e+04 -1.25050e+05 3.08090e+04 -9.42409e+04 Temperature Pressure (bar) Constr. rmsd 2.94703e+02 -8.11296e+01 1.84360e-04 DD step 16593999 load imb.: force 21.1% Step Time Lambda 16594000 331880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19010e+03 1.23717e+04 2.88061e+01 5.29052e+01 -9.11820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46270e+04 -1.52989e+04 -1.25464e+05 3.09982e+04 -9.44662e+04 Temperature Pressure (bar) Constr. rmsd 2.96513e+02 6.33595e+01 1.98567e-04 DD step 16594499 load imb.: force 19.2% Step Time Lambda 16594500 331890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11127e+03 1.22773e+04 3.16607e+01 6.87510e+01 -9.13111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47911e+04 -1.53416e+04 -1.25955e+05 3.14073e+04 -9.45475e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 8.74796e+00 2.03118e-04 DD step 16594999 load imb.: force 17.3% Step Time Lambda 16595000 331900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07445e+03 1.22344e+04 6.08108e+01 7.09521e+01 -9.11712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48513e+04 -1.52293e+04 -1.25811e+05 3.16689e+04 -9.41423e+04 Temperature Pressure (bar) Constr. rmsd 3.02928e+02 4.45934e+01 1.86098e-04 DD step 16595499 load imb.: force 18.8% Step Time Lambda 16595500 331910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25548e+03 1.23395e+04 4.27975e+01 7.32072e+01 -9.09441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52498e+04 -1.54204e+04 -1.25903e+05 3.18104e+04 -9.40928e+04 Temperature Pressure (bar) Constr. rmsd 3.04282e+02 8.10563e+00 2.04139e-04 DD step 16595999 load imb.: force 22.4% Step Time Lambda 16596000 331920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89050e+03 1.23776e+04 3.22575e+01 9.09754e+01 -9.08137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51246e+04 -1.54593e+04 -1.26006e+05 3.14835e+04 -9.45226e+04 Temperature Pressure (bar) Constr. rmsd 3.01155e+02 2.64908e+00 1.98295e-04 DD step 16596499 load imb.: force 19.4% Step Time Lambda 16596500 331930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19046e+03 1.21390e+04 3.33432e+01 5.88988e+01 -9.09498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48114e+04 -1.52541e+04 -1.25594e+05 3.12619e+04 -9.43317e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 -9.09929e+01 1.85574e-04 DD step 16596999 load imb.: force 20.0% Step Time Lambda 16597000 331940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24949e+03 1.22655e+04 3.81598e+01 5.64976e+01 -9.14787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50305e+04 -1.53774e+04 -1.26277e+05 3.18859e+04 -9.43909e+04 Temperature Pressure (bar) Constr. rmsd 3.05004e+02 3.56715e+01 1.93308e-04 DD step 16597499 load imb.: force 18.3% Step Time Lambda 16597500 331950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23051e+03 1.22221e+04 3.29138e+01 6.49562e+01 -9.12329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47862e+04 -1.52508e+04 -1.25719e+05 3.14809e+04 -9.42385e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 2.68951e+01 1.96579e-04 DD step 16597999 load imb.: force 20.6% Step Time Lambda 16598000 331960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15986e+03 1.22669e+04 2.55920e+01 8.61980e+01 -9.11136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51033e+04 -1.53149e+04 -1.25993e+05 3.07710e+04 -9.52222e+04 Temperature Pressure (bar) Constr. rmsd 2.94340e+02 2.72000e+01 1.86951e-04 DD step 16598499 load imb.: force 19.5% Step Time Lambda 16598500 331970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21541e+03 1.23763e+04 2.05832e+01 6.10750e+01 -9.12089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51803e+04 -1.53315e+04 -1.26047e+05 3.14159e+04 -9.46314e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 -4.37335e+01 1.99273e-04 DD step 16598999 load imb.: force 19.1% Step Time Lambda 16599000 331980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96413e+03 1.24372e+04 2.08488e+01 5.13410e+01 -9.06403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50980e+04 -1.53390e+04 -1.25604e+05 3.08979e+04 -9.47058e+04 Temperature Pressure (bar) Constr. rmsd 2.95553e+02 -7.51902e+01 1.84779e-04 DD step 16599499 load imb.: force 18.1% Step Time Lambda 16599500 331990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19869e+03 1.23601e+04 3.12893e+01 7.22726e+01 -9.09625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48530e+04 -1.53919e+04 -1.25545e+05 3.12356e+04 -9.43096e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 -8.69868e+01 1.94080e-04 DD step 16599999 load imb.: force 19.6% Step Time Lambda 16600000 332000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00791e+03 1.21811e+04 3.46248e+01 6.45876e+01 -9.18728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42569e+04 -1.52307e+04 -1.26072e+05 3.12843e+04 -9.47879e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 3.28287e+01 1.88895e-04 DD step 16600499 load imb.: force 18.3% Step Time Lambda 16600500 332010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29635e+03 1.25426e+04 3.23544e+01 5.58533e+01 -9.09182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55749e+04 -1.54096e+04 -1.25975e+05 3.10843e+04 -9.48912e+04 Temperature Pressure (bar) Constr. rmsd 2.97336e+02 9.93237e+01 1.80498e-04 DD step 16600999 load imb.: force 18.8% Step Time Lambda 16601000 332020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14967e+03 1.21167e+04 2.95701e+01 7.63937e+01 -9.09775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48551e+04 -1.51081e+04 -1.25568e+05 3.13732e+04 -9.41951e+04 Temperature Pressure (bar) Constr. rmsd 3.00100e+02 -8.62230e+00 2.07586e-04 DD step 16601499 load imb.: force 22.5% Step Time Lambda 16601500 332030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00409e+03 1.21719e+04 2.56803e+01 5.82349e+01 -9.09703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44875e+04 -1.51312e+04 -1.25329e+05 3.10494e+04 -9.42797e+04 Temperature Pressure (bar) Constr. rmsd 2.97003e+02 -2.73026e+01 1.95937e-04 DD step 16601999 load imb.: force 19.6% Step Time Lambda 16602000 332040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16611e+03 1.22251e+04 3.46617e+01 6.07067e+01 -9.14825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49145e+04 -1.52768e+04 -1.26187e+05 3.18092e+04 -9.43780e+04 Temperature Pressure (bar) Constr. rmsd 3.04271e+02 -2.51856e+01 2.06256e-04 DD step 16602499 load imb.: force 23.4% Step Time Lambda 16602500 332050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09749e+03 1.20477e+04 4.27040e+01 6.04762e+01 -9.12428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47107e+04 -1.52515e+04 -1.25957e+05 3.16575e+04 -9.42990e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 3.64645e+01 1.90017e-04 DD step 16602999 load imb.: force 19.2% Step Time Lambda 16603000 332060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08126e+03 1.23258e+04 2.29450e+01 6.84211e+01 -9.15231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47985e+04 -1.52358e+04 -1.26059e+05 3.09000e+04 -9.51590e+04 Temperature Pressure (bar) Constr. rmsd 2.95574e+02 -4.72030e+01 2.03268e-04 DD step 16603499 load imb.: force 21.9% Step Time Lambda 16603500 332070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01473e+03 1.20131e+04 3.06968e+01 5.20327e+01 -9.14111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41879e+04 -1.52020e+04 -1.25690e+05 3.15440e+04 -9.41464e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 -8.30533e+01 1.95932e-04 DD step 16603999 load imb.: force 18.2% Step Time Lambda 16604000 332080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98155e+03 1.21628e+04 2.07777e+01 7.28847e+01 -9.06922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49599e+04 -1.51703e+04 -1.25584e+05 3.14152e+04 -9.41693e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 -5.09353e+01 1.99160e-04 DD step 16604499 load imb.: force 19.3% Step Time Lambda 16604500 332090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14374e+03 1.23479e+04 2.90290e+01 4.39370e+01 -9.07062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58523e+04 -1.52625e+04 -1.26256e+05 3.11354e+04 -9.51211e+04 Temperature Pressure (bar) Constr. rmsd 2.97825e+02 4.51559e+01 1.97596e-04 DD step 16604999 load imb.: force 19.6% Step Time Lambda 16605000 332100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12185e+03 1.21499e+04 3.59741e+01 7.09254e+01 -9.09570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49315e+04 -1.52456e+04 -1.25755e+05 3.18670e+04 -9.38884e+04 Temperature Pressure (bar) Constr. rmsd 3.04823e+02 8.53709e+01 2.10806e-04 DD step 16605499 load imb.: force 20.2% Step Time Lambda 16605500 332110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00644e+03 1.24216e+04 3.59814e+01 7.67505e+01 -9.10457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52264e+04 -1.51623e+04 -1.25894e+05 3.11744e+04 -9.47193e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 2.88804e+01 1.88551e-04 DD step 16605999 load imb.: force 21.1% Step Time Lambda 16606000 332120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94145e+03 1.20727e+04 5.03203e+01 7.64508e+01 -9.07999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50008e+04 -1.51787e+04 -1.25839e+05 3.10351e+04 -9.48035e+04 Temperature Pressure (bar) Constr. rmsd 2.96866e+02 5.53662e+01 1.89381e-04 DD step 16606499 load imb.: force 22.6% Step Time Lambda 16606500 332130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05891e+03 1.22132e+04 3.38743e+01 8.40136e+01 -9.08869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47679e+04 -1.53647e+04 -1.25630e+05 3.15837e+04 -9.40458e+04 Temperature Pressure (bar) Constr. rmsd 3.02114e+02 -9.91921e+01 1.97602e-04 DD step 16606999 load imb.: force 22.5% Step Time Lambda 16607000 332140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21823e+03 1.21989e+04 2.88161e+01 7.96757e+01 -9.12727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49540e+04 -1.53061e+04 -1.26007e+05 3.15183e+04 -9.44888e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 -1.26453e+01 2.10623e-04 DD step 16607499 load imb.: force 17.2% Step Time Lambda 16607500 332150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26158e+03 1.19771e+04 1.72616e+01 5.63353e+01 -9.11276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42802e+04 -1.52051e+04 -1.25301e+05 3.14831e+04 -9.38175e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 4.10992e+01 1.93521e-04 DD step 16607999 load imb.: force 21.2% Step Time Lambda 16608000 332160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18342e+03 1.21531e+04 3.55486e+01 9.12134e+01 -9.14890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44894e+04 -1.54126e+04 -1.25928e+05 3.14846e+04 -9.44432e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 -3.28157e+01 1.83893e-04 DD step 16608499 load imb.: force 21.5% Step Time Lambda 16608500 332170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12034e+03 1.22028e+04 2.42239e+01 6.70912e+01 -9.03982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46789e+04 -1.52734e+04 -1.24936e+05 3.16842e+04 -9.32518e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 -2.73174e+01 1.89949e-04 DD step 16608999 load imb.: force 23.2% Step Time Lambda 16609000 332180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14772e+03 1.22677e+04 2.59373e+01 6.94425e+01 -9.10510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51285e+04 -1.53228e+04 -1.25992e+05 3.16091e+04 -9.43824e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 2.56913e+01 2.03150e-04 DD step 16609499 load imb.: force 21.7% Step Time Lambda 16609500 332190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97559e+03 1.23238e+04 2.39304e+01 4.86424e+01 -9.07715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52025e+04 -1.53116e+04 -1.25914e+05 3.16390e+04 -9.42747e+04 Temperature Pressure (bar) Constr. rmsd 3.02642e+02 5.28093e+01 1.89034e-04 DD step 16609999 load imb.: force 17.2% Step Time Lambda 16610000 332200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17370e+03 1.23586e+04 3.74553e+01 9.33420e+01 -9.17225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45518e+04 -1.53207e+04 -1.25932e+05 3.11924e+04 -9.47396e+04 Temperature Pressure (bar) Constr. rmsd 2.98370e+02 -3.82882e+00 1.96263e-04 DD step 16610499 load imb.: force 19.4% Step Time Lambda 16610500 332210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98084e+03 1.23890e+04 2.36491e+01 6.25060e+01 -9.12821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49457e+04 -1.52587e+04 -1.26030e+05 3.14754e+04 -9.45550e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 -7.78618e+01 2.02235e-04 DD step 16610999 load imb.: force 18.3% Step Time Lambda 16611000 332220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03075e+03 1.21682e+04 3.91322e+01 7.99296e+01 -9.11825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50166e+04 -1.51235e+04 -1.26005e+05 3.13450e+04 -9.46596e+04 Temperature Pressure (bar) Constr. rmsd 2.99830e+02 1.62342e+01 1.83949e-04 DD step 16611499 load imb.: force 22.6% Step Time Lambda 16611500 332230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29949e+03 1.21466e+04 3.94394e+01 5.45392e+01 -9.10163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45833e+04 -1.50400e+04 -1.25099e+05 3.14178e+04 -9.36817e+04 Temperature Pressure (bar) Constr. rmsd 3.00527e+02 -4.41508e+01 1.89996e-04 DD step 16611999 load imb.: force 21.6% Step Time Lambda 16612000 332240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06934e+03 1.21519e+04 2.17271e+01 6.48202e+01 -9.11064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40903e+04 -1.50471e+04 -1.24936e+05 3.17471e+04 -9.31890e+04 Temperature Pressure (bar) Constr. rmsd 3.03677e+02 5.25990e+00 2.04426e-04 DD step 16612499 load imb.: force 25.0% Step Time Lambda 16612500 332250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94872e+03 1.24659e+04 4.09803e+01 4.98396e+01 -9.13561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48568e+04 -1.52965e+04 -1.26004e+05 3.14184e+04 -9.45856e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 -3.35750e+01 1.89179e-04 DD step 16612999 load imb.: force 18.2% Step Time Lambda 16613000 332260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08338e+03 1.24334e+04 3.21237e+01 6.86603e+01 -9.05211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49307e+04 -1.53436e+04 -1.25178e+05 3.14584e+04 -9.37194e+04 Temperature Pressure (bar) Constr. rmsd 3.00915e+02 -1.12838e+02 1.92387e-04 DD step 16613499 load imb.: force 17.2% Step Time Lambda 16613500 332270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06576e+03 1.22791e+04 1.59739e+01 6.82396e+01 -9.12578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50347e+04 -1.52447e+04 -1.26108e+05 3.13967e+04 -9.47115e+04 Temperature Pressure (bar) Constr. rmsd 3.00324e+02 -4.29236e-01 2.04776e-04 DD step 16613999 load imb.: force 19.9% Step Time Lambda 16614000 332280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09299e+03 1.23996e+04 2.33182e+01 4.48417e+01 -9.15599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51764e+04 -1.53963e+04 -1.26572e+05 3.14609e+04 -9.51108e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 -6.51063e+01 1.94274e-04 DD step 16614499 load imb.: force 18.7% Step Time Lambda 16614500 332290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01369e+03 1.20559e+04 2.75903e+01 6.70581e+01 -9.08364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53220e+04 -1.52030e+04 -1.26197e+05 3.12538e+04 -9.49433e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 4.77489e+01 1.86392e-04 DD step 16614999 load imb.: force 20.3% Step Time Lambda 16615000 332300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94397e+03 1.21676e+04 2.81381e+01 6.07547e+01 -9.13590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49728e+04 -1.52493e+04 -1.26381e+05 3.18028e+04 -9.45779e+04 Temperature Pressure (bar) Constr. rmsd 3.04210e+02 1.79211e+01 1.97034e-04 DD step 16615499 load imb.: force 21.0% Step Time Lambda 16615500 332310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05786e+03 1.22115e+04 3.24097e+01 7.81875e+01 -9.15996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50545e+04 -1.51758e+04 -1.26450e+05 3.11970e+04 -9.52529e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 -4.01088e+01 2.03233e-04 DD step 16615999 load imb.: force 19.3% Step Time Lambda 16616000 332320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29368e+03 1.20856e+04 1.15428e+01 6.36024e+01 -9.13027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41738e+04 -1.51544e+04 -1.25176e+05 3.04087e+04 -9.47678e+04 Temperature Pressure (bar) Constr. rmsd 2.90874e+02 -8.77701e+01 1.80084e-04 DD step 16616499 load imb.: force 19.2% Step Time Lambda 16616500 332330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10518e+03 1.21510e+04 3.86520e+01 4.97143e+01 -9.13964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42742e+04 -1.52671e+04 -1.25593e+05 3.18606e+04 -9.37326e+04 Temperature Pressure (bar) Constr. rmsd 3.04762e+02 -2.91847e+01 1.91952e-04 DD step 16616999 load imb.: force 24.0% Step Time Lambda 16617000 332340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90312e+03 1.24383e+04 2.85547e+01 5.88508e+01 -9.05463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52166e+04 -1.51710e+04 -1.25505e+05 3.16145e+04 -9.38906e+04 Temperature Pressure (bar) Constr. rmsd 3.02409e+02 4.45027e+01 2.02707e-04 DD step 16617499 load imb.: force 19.4% Step Time Lambda 16617500 332350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05532e+03 1.23372e+04 3.09298e+01 7.42765e+01 -9.12869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49752e+04 -1.52585e+04 -1.26023e+05 3.11569e+04 -9.48661e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 -3.08008e+01 1.98410e-04 DD step 16617999 load imb.: force 20.0% Step Time Lambda 16618000 332360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12990e+03 1.20390e+04 4.28202e+01 5.20643e+01 -9.14992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40342e+04 -1.51108e+04 -1.25380e+05 3.12021e+04 -9.41782e+04 Temperature Pressure (bar) Constr. rmsd 2.98464e+02 -3.83735e+01 1.97467e-04 DD step 16618499 load imb.: force 19.5% Step Time Lambda 16618500 332370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05382e+03 1.22632e+04 2.83790e+01 6.00240e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41655e+04 -1.53238e+04 -1.25213e+05 3.14157e+04 -9.37970e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 -9.38613e+01 1.96737e-04 DD step 16618999 load imb.: force 19.7% Step Time Lambda 16619000 332380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90874e+03 1.24238e+04 1.80842e+01 9.09454e+01 -9.11199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47765e+04 -1.52290e+04 -1.25684e+05 3.12681e+04 -9.44158e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 -4.70818e+01 1.89403e-04 DD step 16619499 load imb.: force 21.6% Step Time Lambda 16619500 332390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20993e+03 1.22627e+04 5.20714e+01 6.11792e+01 -9.08543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49647e+04 -1.54350e+04 -1.25668e+05 3.15468e+04 -9.41213e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 -3.27065e+01 1.92832e-04 DD step 16619999 load imb.: force 18.4% Step Time Lambda 16620000 332400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85665e+03 1.21509e+04 3.24647e+01 6.51120e+01 -9.13824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43955e+04 -1.51073e+04 -1.25780e+05 3.10396e+04 -9.47405e+04 Temperature Pressure (bar) Constr. rmsd 2.96909e+02 9.76293e+01 1.85453e-04 DD step 16620499 load imb.: force 18.2% Step Time Lambda 16620500 332410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09470e+03 1.23410e+04 1.72371e+01 5.47883e+01 -9.07639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44094e+04 -1.52359e+04 -1.24902e+05 3.17038e+04 -9.31977e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 -4.83963e+01 1.99559e-04 DD step 16620999 load imb.: force 19.8% Step Time Lambda 16621000 332420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96561e+03 1.22866e+04 3.22733e+01 6.08272e+01 -9.10422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51152e+04 -1.52450e+04 -1.26057e+05 3.12219e+04 -9.48350e+04 Temperature Pressure (bar) Constr. rmsd 2.98653e+02 1.46032e+01 1.93381e-04 DD step 16621499 load imb.: force 17.1% Step Time Lambda 16621500 332430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04080e+03 1.21961e+04 3.65799e+01 7.51108e+01 -9.10316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49290e+04 -1.52961e+04 -1.25908e+05 3.11582e+04 -9.47499e+04 Temperature Pressure (bar) Constr. rmsd 2.98044e+02 -4.85482e+01 1.94768e-04 DD step 16621999 load imb.: force 18.6% Step Time Lambda 16622000 332440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13669e+03 1.23617e+04 3.35764e+01 5.17209e+01 -9.08438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49209e+04 -1.53438e+04 -1.25525e+05 3.14632e+04 -9.40615e+04 Temperature Pressure (bar) Constr. rmsd 3.00961e+02 9.37323e+01 1.91930e-04 DD step 16622499 load imb.: force 22.9% Step Time Lambda 16622500 332450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12300e+03 1.24112e+04 2.55120e+01 8.15126e+01 -9.14760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49921e+04 -1.51867e+04 -1.26014e+05 3.15790e+04 -9.44347e+04 Temperature Pressure (bar) Constr. rmsd 3.02068e+02 -4.52961e+01 2.15153e-04 DD step 16622999 load imb.: force 17.1% Step Time Lambda 16623000 332460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97299e+03 1.20891e+04 2.41605e+01 4.42716e+01 -9.10376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41020e+04 -1.50628e+04 -1.25072e+05 3.09403e+04 -9.41314e+04 Temperature Pressure (bar) Constr. rmsd 2.95959e+02 -9.38566e+01 2.05019e-04 DD step 16623499 load imb.: force 20.2% Step Time Lambda 16623500 332470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26498e+03 1.24481e+04 4.07030e+01 7.18764e+01 -9.07818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57089e+04 -1.54587e+04 -1.26124e+05 3.10724e+04 -9.50514e+04 Temperature Pressure (bar) Constr. rmsd 2.97222e+02 2.92140e+01 2.00243e-04 DD step 16623999 load imb.: force 17.1% Step Time Lambda 16624000 332480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03728e+03 1.23404e+04 3.59693e+01 6.39216e+01 -9.12426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45145e+04 -1.53501e+04 -1.25630e+05 3.13214e+04 -9.43081e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 3.60160e+01 1.92893e-04 DD step 16624499 load imb.: force 20.3% Step Time Lambda 16624500 332490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99908e+03 1.23962e+04 4.11765e+01 5.12202e+01 -9.15318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47864e+04 -1.53254e+04 -1.26156e+05 3.11471e+04 -9.50088e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 -5.64906e+01 1.99638e-04 DD step 16624999 load imb.: force 21.8% Step Time Lambda 16625000 332500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05644e+03 1.23850e+04 2.63340e+01 6.07430e+01 -9.14652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47106e+04 -1.54260e+04 -1.26073e+05 3.14065e+04 -9.46668e+04 Temperature Pressure (bar) Constr. rmsd 3.00419e+02 8.06776e+01 1.96402e-04 DD step 16625499 load imb.: force 17.9% Step Time Lambda 16625500 332510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09219e+03 1.22506e+04 2.40526e+01 5.41904e+01 -9.13014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45061e+04 -1.52594e+04 -1.25646e+05 3.10516e+04 -9.45943e+04 Temperature Pressure (bar) Constr. rmsd 2.97024e+02 -8.24135e+00 2.05124e-04 DD step 16625999 load imb.: force 23.4% Step Time Lambda 16626000 332520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88039e+03 1.22667e+04 4.01381e+01 7.55177e+01 -9.04578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47714e+04 -1.51072e+04 -1.25074e+05 3.14309e+04 -9.36428e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 3.65197e+01 2.02063e-04 DD step 16626499 load imb.: force 21.9% Step Time Lambda 16626500 332530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98708e+03 1.22443e+04 2.39949e+01 6.70944e+01 -9.07009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47929e+04 -1.53391e+04 -1.25510e+05 3.13602e+04 -9.41503e+04 Temperature Pressure (bar) Constr. rmsd 2.99976e+02 -1.31791e+01 2.02562e-04 DD step 16626999 load imb.: force 18.3% Step Time Lambda 16627000 332540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05487e+03 1.21972e+04 3.22238e+01 5.34224e+01 -9.09506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44898e+04 -1.52932e+04 -1.25396e+05 3.13631e+04 -9.40327e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 1.61425e+00 1.99304e-04 DD step 16627499 load imb.: force 20.0% Step Time Lambda 16627500 332550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19042e+03 1.22661e+04 2.47045e+01 4.56311e+01 -9.08611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48905e+04 -1.53313e+04 -1.25556e+05 3.09174e+04 -9.46388e+04 Temperature Pressure (bar) Constr. rmsd 2.95740e+02 -6.05117e+01 1.95728e-04 DD step 16627999 load imb.: force 18.3% Step Time Lambda 16628000 332560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04754e+03 1.25164e+04 4.12843e+01 5.62382e+01 -9.06037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48698e+04 -1.53351e+04 -1.25147e+05 3.12785e+04 -9.38687e+04 Temperature Pressure (bar) Constr. rmsd 2.99194e+02 -7.02866e+01 2.01779e-04 DD step 16628499 load imb.: force 20.6% Step Time Lambda 16628500 332570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03492e+03 1.22125e+04 4.42609e+01 5.34209e+01 -9.13521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44984e+04 -1.52267e+04 -1.25732e+05 3.15541e+04 -9.41781e+04 Temperature Pressure (bar) Constr. rmsd 3.01831e+02 -3.77152e+01 2.04372e-04 DD step 16628999 load imb.: force 17.3% Step Time Lambda 16629000 332580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30667e+03 1.22786e+04 3.58854e+01 6.34398e+01 -9.09372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51691e+04 -1.54364e+04 -1.25858e+05 3.14741e+04 -9.43839e+04 Temperature Pressure (bar) Constr. rmsd 3.01065e+02 -5.44466e+00 2.00001e-04 DD step 16629499 load imb.: force 19.4% Step Time Lambda 16629500 332590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15935e+03 1.21916e+04 2.73818e+01 8.53495e+01 -9.13238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48274e+04 -1.53219e+04 -1.26009e+05 3.17585e+04 -9.42508e+04 Temperature Pressure (bar) Constr. rmsd 3.03786e+02 3.00559e+01 1.90044e-04 DD step 16629999 load imb.: force 20.7% Step Time Lambda 16630000 332600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04424e+03 1.22843e+04 3.78411e+01 8.53539e+01 -9.07587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56494e+04 -1.54364e+04 -1.26393e+05 3.13913e+04 -9.50014e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 -9.40264e+00 1.86850e-04 DD step 16630499 load imb.: force 23.1% Step Time Lambda 16630500 332610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04035e+03 1.21563e+04 2.06039e+01 4.66661e+01 -9.10632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49390e+04 -1.52047e+04 -1.25943e+05 3.15227e+04 -9.44203e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 1.63034e+01 1.86117e-04 DD step 16630999 load imb.: force 16.9% Step Time Lambda 16631000 332620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04234e+03 1.21615e+04 2.62126e+01 6.30390e+01 -9.10081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51138e+04 -1.52002e+04 -1.26029e+05 3.15042e+04 -9.45247e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 8.15587e+01 1.99359e-04 DD step 16631499 load imb.: force 19.4% Step Time Lambda 16631500 332630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05920e+03 1.22662e+04 2.59214e+01 7.83549e+01 -9.09290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53138e+04 -1.53188e+04 -1.26132e+05 3.15503e+04 -9.45815e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 5.88923e+01 2.10934e-04 DD step 16631999 load imb.: force 20.8% Step Time Lambda 16632000 332640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93544e+03 1.23135e+04 3.57455e+01 7.22902e+01 -9.13174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51821e+04 -1.51525e+04 -1.26295e+05 3.14365e+04 -9.48585e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 7.09975e+01 2.02706e-04 DD step 16632499 load imb.: force 20.0% Step Time Lambda 16632500 332650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10676e+03 1.23924e+04 2.55826e+01 5.85713e+01 -9.12201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45252e+04 -1.51465e+04 -1.25308e+05 3.10716e+04 -9.42369e+04 Temperature Pressure (bar) Constr. rmsd 2.97215e+02 -5.56541e+01 2.14232e-04 DD step 16632999 load imb.: force 22.6% Step Time Lambda 16633000 332660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07124e+03 1.21341e+04 3.28356e+01 7.95431e+01 -9.15142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46856e+04 -1.52077e+04 -1.26090e+05 3.18458e+04 -9.42440e+04 Temperature Pressure (bar) Constr. rmsd 3.04621e+02 1.33374e+02 1.99274e-04 DD step 16633499 load imb.: force 18.6% Step Time Lambda 16633500 332670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17412e+03 1.22793e+04 2.24838e+01 7.90999e+01 -9.10965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51585e+04 -1.52548e+04 -1.25955e+05 3.13849e+04 -9.45698e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 -5.01331e+00 1.99367e-04 DD step 16633999 load imb.: force 20.6% Step Time Lambda 16634000 332680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99702e+03 1.22630e+04 3.15469e+01 8.08360e+01 -9.08918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48570e+04 -1.52218e+04 -1.25598e+05 3.15803e+04 -9.40178e+04 Temperature Pressure (bar) Constr. rmsd 3.02081e+02 5.04204e+01 1.95152e-04 DD step 16634499 load imb.: force 23.5% Step Time Lambda 16634500 332690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08525e+03 1.24805e+04 3.96520e+01 5.91175e+01 -9.05092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53272e+04 -1.53295e+04 -1.25501e+05 3.14406e+04 -9.40607e+04 Temperature Pressure (bar) Constr. rmsd 3.00745e+02 -1.86725e+01 1.94094e-04 DD step 16634999 load imb.: force 23.6% Step Time Lambda 16635000 332700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12499e+03 1.22735e+04 2.29579e+01 6.94531e+01 -9.09196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47906e+04 -1.53862e+04 -1.25605e+05 3.12724e+04 -9.43331e+04 Temperature Pressure (bar) Constr. rmsd 2.99136e+02 -5.83678e+01 1.99572e-04 DD step 16635499 load imb.: force 23.3% Step Time Lambda 16635500 332710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18964e+03 1.23705e+04 5.42119e+01 7.89250e+01 -9.12404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49004e+04 -1.54271e+04 -1.25875e+05 3.11206e+04 -9.47541e+04 Temperature Pressure (bar) Constr. rmsd 2.97684e+02 -5.66953e+01 1.97152e-04 DD step 16635999 load imb.: force 18.4% Step Time Lambda 16636000 332720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15115e+03 1.22000e+04 3.57547e+01 5.28065e+01 -9.11619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50314e+04 -1.53843e+04 -1.26138e+05 3.08784e+04 -9.52596e+04 Temperature Pressure (bar) Constr. rmsd 2.95367e+02 2.30291e+01 1.82913e-04 DD step 16636499 load imb.: force 19.1% Step Time Lambda 16636500 332730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08832e+03 1.23756e+04 3.07246e+01 5.29201e+01 -9.12101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56288e+04 -1.54685e+04 -1.26760e+05 3.15408e+04 -9.52190e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 4.89468e+01 2.09857e-04 DD step 16636999 load imb.: force 18.5% Step Time Lambda 16637000 332740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13547e+03 1.20944e+04 4.20215e+01 8.59176e+01 -9.04912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48946e+04 -1.52684e+04 -1.25296e+05 3.12118e+04 -9.40846e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 1.06192e+02 1.98962e-04 DD step 16637499 load imb.: force 20.8% Step Time Lambda 16637500 332750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04983e+03 1.24583e+04 3.67704e+01 6.37813e+01 -9.13101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51344e+04 -1.53566e+04 -1.26192e+05 3.10821e+04 -9.51102e+04 Temperature Pressure (bar) Constr. rmsd 2.97316e+02 4.64372e+01 2.01902e-04 DD step 16637999 load imb.: force 19.6% Step Time Lambda 16638000 332760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05542e+03 1.22145e+04 2.61350e+01 6.40611e+01 -9.08575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53892e+04 -1.51910e+04 -1.26077e+05 3.17216e+04 -9.43559e+04 Temperature Pressure (bar) Constr. rmsd 3.03433e+02 2.52436e+01 1.99804e-04 DD step 16638499 load imb.: force 21.4% Step Time Lambda 16638500 332770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89056e+03 1.24437e+04 3.61379e+01 6.49691e+01 -9.08666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46864e+04 -1.52123e+04 -1.25330e+05 3.12989e+04 -9.40310e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 -1.45651e+01 1.88751e-04 DD step 16638999 load imb.: force 24.6% Step Time Lambda 16639000 332780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97142e+03 1.22362e+04 2.90539e+01 7.49538e+01 -9.10996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46911e+04 -1.52414e+04 -1.25721e+05 3.17223e+04 -9.39982e+04 Temperature Pressure (bar) Constr. rmsd 3.03439e+02 2.04059e+01 1.93317e-04 DD step 16639499 load imb.: force 18.7% Step Time Lambda 16639500 332790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81813e+03 1.22024e+04 2.40669e+01 9.13917e+01 -9.04345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54631e+04 -1.52474e+04 -1.26009e+05 3.15238e+04 -9.44852e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 2.81230e+01 1.99129e-04 DD step 16639999 load imb.: force 22.5% Step Time Lambda 16640000 332800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13483e+03 1.23135e+04 2.31594e+01 6.53965e+01 -9.10072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49717e+04 -1.53215e+04 -1.25764e+05 3.08677e+04 -9.48960e+04 Temperature Pressure (bar) Constr. rmsd 2.95264e+02 -2.12937e+01 2.00874e-04 DD step 16640499 load imb.: force 18.0% Step Time Lambda 16640500 332810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03968e+03 1.23475e+04 2.68227e+01 7.48816e+01 -9.11631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48098e+04 -1.52810e+04 -1.25765e+05 3.08552e+04 -9.49099e+04 Temperature Pressure (bar) Constr. rmsd 2.95145e+02 6.39117e+01 2.03997e-04 DD step 16640999 load imb.: force 19.6% Step Time Lambda 16641000 332820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08706e+03 1.20306e+04 3.08031e+01 7.76186e+01 -9.11932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47421e+04 -1.50656e+04 -1.25775e+05 3.15573e+04 -9.42177e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 -1.47130e+01 1.88859e-04 DD step 16641499 load imb.: force 18.6% Step Time Lambda 16641500 332830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18980e+03 1.21803e+04 2.41321e+01 7.11495e+01 -9.16861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44627e+04 -1.52928e+04 -1.25976e+05 3.13788e+04 -9.45975e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 -1.36591e+01 1.91936e-04 DD step 16641999 load imb.: force 21.0% Step Time Lambda 16642000 332840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06871e+03 1.24020e+04 2.48839e+01 5.56660e+01 -9.11764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45373e+04 -1.52768e+04 -1.25439e+05 3.10853e+04 -9.43540e+04 Temperature Pressure (bar) Constr. rmsd 2.97346e+02 -9.10098e+01 1.99898e-04 DD step 16642499 load imb.: force 18.1% Step Time Lambda 16642500 332850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86795e+03 1.22769e+04 3.30018e+01 5.37370e+01 -9.13167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53143e+04 -1.51557e+04 -1.26555e+05 3.14815e+04 -9.50736e+04 Temperature Pressure (bar) Constr. rmsd 3.01136e+02 -3.64297e+01 1.98847e-04 DD step 16642999 load imb.: force 19.3% Step Time Lambda 16643000 332860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07677e+03 1.23290e+04 2.84902e+01 6.42062e+01 -9.17374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48720e+04 -1.52172e+04 -1.26328e+05 3.10105e+04 -9.53177e+04 Temperature Pressure (bar) Constr. rmsd 2.96631e+02 4.03237e+01 1.95761e-04 DD step 16643499 load imb.: force 19.1% Step Time Lambda 16643500 332870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82393e+03 1.23427e+04 5.20442e+01 6.50005e+01 -9.17110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46515e+04 -1.52039e+04 -1.26283e+05 3.09078e+04 -9.53750e+04 Temperature Pressure (bar) Constr. rmsd 2.95648e+02 -2.95841e+00 2.08529e-04 DD step 16643999 load imb.: force 21.3% Step Time Lambda 16644000 332880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03659e+03 1.24617e+04 5.37482e+01 5.79579e+01 -9.16271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50027e+04 -1.53173e+04 -1.26337e+05 3.10664e+04 -9.52707e+04 Temperature Pressure (bar) Constr. rmsd 2.97165e+02 -5.53536e+01 1.85216e-04 DD step 16644499 load imb.: force 18.7% Step Time Lambda 16644500 332890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13779e+03 1.23386e+04 2.11504e+01 6.79289e+01 -9.08533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50624e+04 -1.52653e+04 -1.25616e+05 3.15016e+04 -9.41140e+04 Temperature Pressure (bar) Constr. rmsd 3.01328e+02 4.25545e+01 1.98103e-04 DD step 16644999 load imb.: force 23.8% Step Time Lambda 16645000 332900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06545e+03 1.23164e+04 4.29903e+01 4.40238e+01 -9.09842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42382e+04 -1.52778e+04 -1.25031e+05 3.13232e+04 -9.37081e+04 Temperature Pressure (bar) Constr. rmsd 2.99622e+02 -7.22436e+01 1.95790e-04 DD step 16645499 load imb.: force 21.7% Step Time Lambda 16645500 332910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13721e+03 1.23197e+04 3.46420e+01 5.06770e+01 -9.10549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50106e+04 -1.52757e+04 -1.25799e+05 3.11481e+04 -9.46509e+04 Temperature Pressure (bar) Constr. rmsd 2.97947e+02 1.24901e+02 2.03967e-04 DD step 16645999 load imb.: force 19.3% Step Time Lambda 16646000 332920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83142e+03 1.23098e+04 2.52381e+01 9.05477e+01 -9.11149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48257e+04 -1.50242e+04 -1.25708e+05 3.12758e+04 -9.44319e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 -4.17576e+01 1.99936e-04 DD step 16646499 load imb.: force 22.4% Step Time Lambda 16646500 332930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95053e+03 1.22046e+04 3.28168e+01 6.63582e+01 -9.12211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46332e+04 -1.52223e+04 -1.25822e+05 3.11697e+04 -9.46526e+04 Temperature Pressure (bar) Constr. rmsd 2.98153e+02 8.19571e+00 1.87363e-04 DD step 16646999 load imb.: force 18.5% Step Time Lambda 16647000 332940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10171e+03 1.23185e+04 2.47978e+01 6.21686e+01 -9.07490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44091e+04 -1.50658e+04 -1.24717e+05 3.18750e+04 -9.28418e+04 Temperature Pressure (bar) Constr. rmsd 3.04900e+02 -3.37569e+01 1.95076e-04 DD step 16647499 load imb.: force 19.5% Step Time Lambda 16647500 332950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21994e+03 1.21479e+04 3.84037e+01 5.89370e+01 -9.06493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50731e+04 -1.52207e+04 -1.25478e+05 3.16875e+04 -9.37904e+04 Temperature Pressure (bar) Constr. rmsd 3.03106e+02 2.30566e+01 1.92103e-04 DD step 16647999 load imb.: force 18.9% Step Time Lambda 16648000 332960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01521e+03 1.23043e+04 2.37581e+01 4.80778e+01 -9.14489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41561e+04 -1.50750e+04 -1.25289e+05 3.12457e+04 -9.40430e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 -6.39962e+01 1.92862e-04 DD step 16648499 load imb.: force 23.5% Step Time Lambda 16648500 332970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92109e+03 1.23324e+04 2.55882e+01 6.84709e+01 -9.14595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46799e+04 -1.52733e+04 -1.26065e+05 3.16436e+04 -9.44216e+04 Temperature Pressure (bar) Constr. rmsd 3.02686e+02 -1.34408e+01 1.92832e-04 DD step 16648999 load imb.: force 27.3% Step Time Lambda 16649000 332980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93657e+03 1.21113e+04 5.16884e+01 6.02983e+01 -9.11383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43631e+04 -1.51695e+04 -1.25511e+05 3.13353e+04 -9.41758e+04 Temperature Pressure (bar) Constr. rmsd 2.99737e+02 -1.24273e+02 1.95495e-04 DD step 16649499 load imb.: force 19.8% Step Time Lambda 16649500 332990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11140e+03 1.22312e+04 3.01341e+01 1.18110e+02 -9.16131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47979e+04 -1.53455e+04 -1.26266e+05 3.09925e+04 -9.52732e+04 Temperature Pressure (bar) Constr. rmsd 2.96458e+02 4.93548e+01 1.91188e-04 DD step 16649999 load imb.: force 20.0% Step Time Lambda 16650000 333000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86091e+03 1.24103e+04 3.37050e+01 5.22885e+01 -9.08089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50533e+04 -1.52879e+04 -1.25793e+05 3.13158e+04 -9.44771e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 -4.18757e+01 1.89102e-04 DD step 16650499 load imb.: force 17.6% Step Time Lambda 16650500 333010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13256e+03 1.22679e+04 3.30612e+01 5.27365e+01 -9.15223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49465e+04 -1.53159e+04 -1.26298e+05 3.17967e+04 -9.45018e+04 Temperature Pressure (bar) Constr. rmsd 3.04151e+02 -4.15642e+01 2.02321e-04 DD step 16650999 load imb.: force 21.5% Step Time Lambda 16651000 333020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01258e+03 1.24244e+04 2.49216e+01 7.56398e+01 -9.10329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53190e+04 -1.53583e+04 -1.26173e+05 3.12563e+04 -9.49165e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 3.18005e+01 2.01572e-04 DD step 16651499 load imb.: force 20.5% Step Time Lambda 16651500 333030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08337e+03 1.23531e+04 3.25228e+01 8.35871e+01 -9.10341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53104e+04 -1.54170e+04 -1.26209e+05 3.11782e+04 -9.50309e+04 Temperature Pressure (bar) Constr. rmsd 2.98234e+02 -5.23231e+01 2.00257e-04 DD step 16651999 load imb.: force 19.8% Step Time Lambda 16652000 333040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14912e+03 1.23497e+04 2.84915e+01 4.23154e+01 -9.05455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49321e+04 -1.52530e+04 -1.25161e+05 3.15723e+04 -9.35888e+04 Temperature Pressure (bar) Constr. rmsd 3.02004e+02 8.11416e+01 1.95148e-04 DD step 16652499 load imb.: force 17.5% Step Time Lambda 16652500 333050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22228e+03 1.23902e+04 4.59652e+01 6.81360e+01 -9.11068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50559e+04 -1.54541e+04 -1.25890e+05 3.15095e+04 -9.43807e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 8.94502e+00 2.05238e-04 DD step 16652999 load imb.: force 20.4% Step Time Lambda 16653000 333060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06606e+03 1.21328e+04 3.67617e+01 7.81751e+01 -9.09194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45166e+04 -1.53226e+04 -1.25445e+05 3.12926e+04 -9.41522e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 -1.63402e+02 2.04719e-04 DD step 16653499 load imb.: force 20.8% Step Time Lambda 16653500 333070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19311e+03 1.22604e+04 3.08100e+01 4.85568e+01 -9.19267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46330e+04 -1.52837e+04 -1.26310e+05 3.16754e+04 -9.46350e+04 Temperature Pressure (bar) Constr. rmsd 3.02991e+02 -7.22837e+01 2.09605e-04 DD step 16653999 load imb.: force 17.8% Step Time Lambda 16654000 333080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11868e+03 1.23857e+04 2.35559e+01 6.36482e+01 -9.13480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53372e+04 -1.53991e+04 -1.26493e+05 3.15566e+04 -9.49360e+04 Temperature Pressure (bar) Constr. rmsd 3.01855e+02 1.75021e+01 1.91265e-04 DD step 16654499 load imb.: force 20.6% Step Time Lambda 16654500 333090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15772e+03 1.22022e+04 2.62516e+01 5.89042e+01 -9.11086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46437e+04 -1.52938e+04 -1.25601e+05 3.12779e+04 -9.43232e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 2.91355e+01 1.91028e-04 DD step 16654999 load imb.: force 22.5% Step Time Lambda 16655000 333100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16256e+03 1.21694e+04 3.20605e+01 6.98855e+01 -9.13972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48544e+04 -1.51921e+04 -1.26010e+05 3.09327e+04 -9.50771e+04 Temperature Pressure (bar) Constr. rmsd 2.95886e+02 -2.33736e+01 1.77148e-04 DD step 16655499 load imb.: force 18.1% Step Time Lambda 16655500 333110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18308e+03 1.24205e+04 2.51687e+01 5.28018e+01 -9.09779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51010e+04 -1.52633e+04 -1.25661e+05 3.16634e+04 -9.39972e+04 Temperature Pressure (bar) Constr. rmsd 3.02876e+02 1.48605e+01 1.91886e-04 DD step 16655999 load imb.: force 20.6% Step Time Lambda 16656000 333120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27374e+03 1.24873e+04 3.72715e+01 5.61719e+01 -9.08927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52253e+04 -1.53341e+04 -1.25598e+05 3.11006e+04 -9.44970e+04 Temperature Pressure (bar) Constr. rmsd 2.97492e+02 -4.44105e+01 1.97818e-04 DD step 16656499 load imb.: force 16.6% Step Time Lambda 16656500 333130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11461e+03 1.22608e+04 3.93982e+01 4.62857e+01 -9.07663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46880e+04 -1.52713e+04 -1.25265e+05 3.14024e+04 -9.38621e+04 Temperature Pressure (bar) Constr. rmsd 3.00380e+02 3.30678e+01 1.96815e-04 DD step 16656999 load imb.: force 20.5% Step Time Lambda 16657000 333140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02415e+03 1.21168e+04 2.82983e+01 5.50525e+01 -9.11118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43407e+04 -1.51301e+04 -1.25358e+05 3.11358e+04 -9.42225e+04 Temperature Pressure (bar) Constr. rmsd 2.97829e+02 -3.50450e+01 1.96583e-04 DD step 16657499 load imb.: force 21.1% Step Time Lambda 16657500 333150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93717e+03 1.24019e+04 3.31954e+01 5.79282e+01 -9.13379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47384e+04 -1.52952e+04 -1.25941e+05 3.16864e+04 -9.42549e+04 Temperature Pressure (bar) Constr. rmsd 3.03096e+02 -8.03088e+01 2.03484e-04 DD step 16657999 load imb.: force 21.8% Step Time Lambda 16658000 333160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21455e+03 1.24315e+04 3.32597e+01 8.46540e+01 -9.12357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49735e+04 -1.53846e+04 -1.25830e+05 3.11993e+04 -9.46305e+04 Temperature Pressure (bar) Constr. rmsd 2.98437e+02 1.08848e+01 1.93168e-04 DD step 16658499 load imb.: force 20.1% Step Time Lambda 16658500 333170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94299e+03 1.23836e+04 3.20883e+01 6.59585e+01 -9.10495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47043e+04 -1.53626e+04 -1.25692e+05 3.16932e+04 -9.39985e+04 Temperature Pressure (bar) Constr. rmsd 3.03161e+02 6.14415e+01 2.12194e-04 DD step 16658999 load imb.: force 21.1% Step Time Lambda 16659000 333180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99639e+03 1.21980e+04 1.82208e+01 7.89700e+01 -9.07558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47840e+04 -1.52645e+04 -1.25513e+05 3.11790e+04 -9.43338e+04 Temperature Pressure (bar) Constr. rmsd 2.98243e+02 -2.05879e+01 2.06031e-04 DD step 16659499 load imb.: force 18.0% Step Time Lambda 16659500 333190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00747e+03 1.24704e+04 3.02050e+01 5.69550e+01 -9.08355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50679e+04 -1.53407e+04 -1.25679e+05 3.12829e+04 -9.43963e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 7.70528e-01 1.97454e-04 DD step 16659999 load imb.: force 23.6% Step Time Lambda 16660000 333200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10937e+03 1.22245e+04 2.77312e+01 5.54212e+01 -9.08874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45844e+04 -1.53319e+04 -1.25387e+05 3.18337e+04 -9.35530e+04 Temperature Pressure (bar) Constr. rmsd 3.04505e+02 2.15406e+01 1.96662e-04 DD step 16660499 load imb.: force 19.7% Step Time Lambda 16660500 333210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06092e+03 1.24247e+04 2.10896e+01 7.72497e+01 -9.05926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42725e+04 -1.52690e+04 -1.24550e+05 3.17081e+04 -9.28421e+04 Temperature Pressure (bar) Constr. rmsd 3.03304e+02 4.21610e+01 2.02679e-04 DD step 16660999 load imb.: force 16.1% Step Time Lambda 16661000 333220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10416e+03 1.25792e+04 2.55522e+01 5.88826e+01 -9.10641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51353e+04 -1.54485e+04 -1.25880e+05 3.17548e+04 -9.41254e+04 Temperature Pressure (bar) Constr. rmsd 3.03750e+02 -3.89288e+01 2.05201e-04 DD step 16661499 load imb.: force 18.9% Step Time Lambda 16661500 333230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00150e+03 1.21785e+04 2.63775e+01 6.22391e+01 -9.06936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48100e+04 -1.52648e+04 -1.25500e+05 3.16642e+04 -9.38355e+04 Temperature Pressure (bar) Constr. rmsd 3.02884e+02 6.59377e+01 2.08525e-04 DD step 16661999 load imb.: force 19.2% Step Time Lambda 16662000 333240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15777e+03 1.22559e+04 3.70532e+01 6.04730e+01 -9.13560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51514e+04 -1.52718e+04 -1.26268e+05 3.13533e+04 -9.49147e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 2.54612e+01 2.01259e-04 DD step 16662499 load imb.: force 18.6% Step Time Lambda 16662500 333250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92028e+03 1.24120e+04 2.80395e+01 5.11066e+01 -9.08821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55485e+04 -1.53498e+04 -1.26369e+05 3.12650e+04 -9.51041e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 6.78746e+01 1.95332e-04 DD step 16662999 load imb.: force 23.6% Step Time Lambda 16663000 333260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87542e+03 1.22416e+04 3.34334e+01 4.63433e+01 -9.04846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50263e+04 -1.52104e+04 -1.25524e+05 3.17136e+04 -9.38109e+04 Temperature Pressure (bar) Constr. rmsd 3.03356e+02 4.44323e+01 2.00014e-04 DD step 16663499 load imb.: force 19.6% Step Time Lambda 16663500 333270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02295e+03 1.22607e+04 3.31690e+01 7.78966e+01 -9.16928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43023e+04 -1.50942e+04 -1.25695e+05 3.18671e+04 -9.38275e+04 Temperature Pressure (bar) Constr. rmsd 3.04824e+02 -8.12625e+01 1.97636e-04 DD step 16663999 load imb.: force 18.8% Step Time Lambda 16664000 333280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02224e+03 1.21908e+04 2.52615e+01 7.23341e+01 -9.11058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43587e+04 -1.51308e+04 -1.25285e+05 3.13382e+04 -9.39464e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 -5.46791e+01 1.87366e-04 DD step 16664499 load imb.: force 20.2% Step Time Lambda 16664500 333290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91911e+03 1.23989e+04 3.30397e+01 7.85946e+01 -9.05285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53012e+04 -1.52137e+04 -1.25614e+05 3.12405e+04 -9.43732e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 2.76550e+01 2.02782e-04 DD step 16664999 load imb.: force 16.7% Step Time Lambda 16665000 333300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82786e+03 1.24373e+04 3.17353e+01 5.86714e+01 -9.08804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46463e+04 -1.51691e+04 -1.25340e+05 3.08705e+04 -9.44697e+04 Temperature Pressure (bar) Constr. rmsd 2.95291e+02 -1.33754e+02 1.91011e-04 DD step 16665499 load imb.: force 16.6% Step Time Lambda 16665500 333310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05237e+03 1.22260e+04 2.22860e+01 6.16491e+01 -9.07588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44612e+04 -1.52316e+04 -1.25089e+05 3.19309e+04 -9.31584e+04 Temperature Pressure (bar) Constr. rmsd 3.05434e+02 -3.69929e+01 2.02127e-04 DD step 16665999 load imb.: force 25.2% Step Time Lambda 16666000 333320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96902e+03 1.21106e+04 3.13288e+01 5.45564e+01 -9.06814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47981e+04 -1.51035e+04 -1.25418e+05 3.13736e+04 -9.40439e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 1.93254e+01 1.95079e-04 DD step 16666499 load imb.: force 19.8% Step Time Lambda 16666500 333330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03899e+03 1.23583e+04 4.02902e+01 6.10052e+01 -9.09166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46546e+04 -1.52646e+04 -1.25337e+05 3.13882e+04 -9.39490e+04 Temperature Pressure (bar) Constr. rmsd 3.00243e+02 -2.46334e+00 2.10553e-04 DD step 16666999 load imb.: force 22.2% Step Time Lambda 16667000 333340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23238e+03 1.21930e+04 3.96368e+01 5.34013e+01 -9.13432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47535e+04 -1.53087e+04 -1.25887e+05 3.17039e+04 -9.41831e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 -5.85019e+00 1.86458e-04 DD step 16667499 load imb.: force 21.5% Step Time Lambda 16667500 333350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18054e+03 1.23243e+04 3.95616e+01 4.39797e+01 -9.16194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54114e+04 -1.53647e+04 -1.26807e+05 3.11192e+04 -9.56881e+04 Temperature Pressure (bar) Constr. rmsd 2.97670e+02 3.56694e+01 1.91273e-04 DD step 16667999 load imb.: force 18.7% Step Time Lambda 16668000 333360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01776e+03 1.23687e+04 2.74267e+01 5.68019e+01 -9.10074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50644e+04 -1.51850e+04 -1.25786e+05 3.11442e+04 -9.46418e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 -3.31752e+00 2.00314e-04 DD step 16668499 load imb.: force 19.3% Step Time Lambda 16668500 333370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26968e+03 1.20886e+04 2.66611e+01 7.54433e+01 -9.12001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43575e+04 -1.51270e+04 -1.25224e+05 3.13878e+04 -9.38365e+04 Temperature Pressure (bar) Constr. rmsd 3.00239e+02 -1.22364e+01 1.90973e-04 DD step 16668999 load imb.: force 19.0% Step Time Lambda 16669000 333380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00536e+03 1.21850e+04 3.28495e+01 4.11006e+01 -9.09932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43008e+04 -1.51912e+04 -1.25221e+05 3.13455e+04 -9.38755e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 -3.82315e+01 1.99967e-04 DD step 16669499 load imb.: force 17.5% Step Time Lambda 16669500 333390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01383e+03 1.21875e+04 2.13468e+01 6.20629e+01 -9.09420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47637e+04 -1.50755e+04 -1.25496e+05 3.16983e+04 -9.37982e+04 Temperature Pressure (bar) Constr. rmsd 3.03210e+02 -3.28250e+01 2.06598e-04 DD step 16669999 load imb.: force 19.0% Step Time Lambda 16670000 333400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98281e+03 1.22523e+04 2.60151e+01 4.60473e+01 -9.12208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47853e+04 -1.50627e+04 -1.25762e+05 3.11563e+04 -9.46054e+04 Temperature Pressure (bar) Constr. rmsd 2.98025e+02 -2.10884e+01 1.93450e-04 DD step 16670499 load imb.: force 25.1% Step Time Lambda 16670500 333410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10014e+03 1.22267e+04 2.97896e+01 6.60793e+01 -9.15588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45802e+04 -1.53385e+04 -1.26055e+05 3.16573e+04 -9.43975e+04 Temperature Pressure (bar) Constr. rmsd 3.02818e+02 -2.66002e+01 1.85109e-04 DD step 16670999 load imb.: force 23.5% Step Time Lambda 16671000 333420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23540e+03 1.22893e+04 1.53515e+01 4.93296e+01 -9.08435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48239e+04 -1.54112e+04 -1.25489e+05 3.14738e+04 -9.40153e+04 Temperature Pressure (bar) Constr. rmsd 3.01063e+02 9.40680e+01 2.16095e-04 DD step 16671499 load imb.: force 22.5% Step Time Lambda 16671500 333430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98606e+03 1.22443e+04 2.44981e+01 5.18594e+01 -9.08570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50049e+04 -1.53811e+04 -1.25936e+05 3.11327e+04 -9.48035e+04 Temperature Pressure (bar) Constr. rmsd 2.97800e+02 4.64689e+01 1.89887e-04 DD step 16671999 load imb.: force 20.2% Step Time Lambda 16672000 333440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98246e+03 1.22909e+04 2.24771e+01 5.98286e+01 -9.11842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46327e+04 -1.52231e+04 -1.25684e+05 3.12439e+04 -9.44404e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 -1.12154e+01 1.93765e-04 DD step 16672499 load imb.: force 17.4% Step Time Lambda 16672500 333450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08480e+03 1.24820e+04 2.30085e+01 6.73364e+01 -9.02153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49720e+04 -1.54454e+04 -1.24976e+05 3.14270e+04 -9.35486e+04 Temperature Pressure (bar) Constr. rmsd 3.00614e+02 -3.80338e+01 1.93070e-04 DD step 16672999 load imb.: force 20.8% Step Time Lambda 16673000 333460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09009e+03 1.22634e+04 3.81516e+01 6.19809e+01 -9.16181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50924e+04 -1.52563e+04 -1.26513e+05 3.11187e+04 -9.53945e+04 Temperature Pressure (bar) Constr. rmsd 2.97665e+02 1.64197e+01 1.87510e-04 DD step 16673499 load imb.: force 20.5% Step Time Lambda 16673500 333470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05760e+03 1.22243e+04 2.68765e+01 7.75976e+01 -9.11876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46284e+04 -1.52350e+04 -1.25665e+05 3.11204e+04 -9.45444e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 -2.77915e+01 1.95581e-04 DD step 16673999 load imb.: force 17.5% Step Time Lambda 16674000 333480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04724e+03 1.20959e+04 3.46796e+01 4.36914e+01 -9.10114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49766e+04 -1.52832e+04 -1.26050e+05 3.18252e+04 -9.42245e+04 Temperature Pressure (bar) Constr. rmsd 3.04424e+02 1.14538e+02 1.95608e-04 DD step 16674499 load imb.: force 19.2% Step Time Lambda 16674500 333490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08079e+03 1.23269e+04 2.83835e+01 4.45461e+01 -9.05346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51754e+04 -1.53156e+04 -1.25545e+05 3.14443e+04 -9.41007e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 -3.96949e+01 2.03218e-04 Writing checkpoint, step 16674585 at Fri Nov 28 00:47:35 2014 DD step 16674999 load imb.: force 19.2% Step Time Lambda 16675000 333500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10281e+03 1.20929e+04 4.24356e+01 7.16931e+01 -9.18746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47769e+04 -1.52371e+04 -1.26579e+05 3.09622e+04 -9.56166e+04 Temperature Pressure (bar) Constr. rmsd 2.96168e+02 6.38151e+01 1.87141e-04 DD step 16675499 load imb.: force 19.7% Step Time Lambda 16675500 333510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97021e+03 1.22375e+04 4.40579e+01 5.18341e+01 -9.05176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49631e+04 -1.53094e+04 -1.25486e+05 3.11209e+04 -9.43655e+04 Temperature Pressure (bar) Constr. rmsd 2.97687e+02 9.76495e+01 1.89600e-04 DD step 16675999 load imb.: force 17.5% Step Time Lambda 16676000 333520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18162e+03 1.23233e+04 2.38639e+01 6.72168e+01 -9.13509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44330e+04 -1.53153e+04 -1.25503e+05 3.12588e+04 -9.42444e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 3.53724e+00 2.01615e-04 DD step 16676499 load imb.: force 19.9% Step Time Lambda 16676500 333530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18789e+03 1.22377e+04 3.77208e+01 5.14525e+01 -9.09302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46734e+04 -1.52220e+04 -1.25311e+05 3.10300e+04 -9.42809e+04 Temperature Pressure (bar) Constr. rmsd 2.96817e+02 -1.50254e+01 1.95195e-04 DD step 16676999 load imb.: force 20.8% Step Time Lambda 16677000 333540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07532e+03 1.22822e+04 2.22361e+01 5.70064e+01 -9.13164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45435e+04 -1.53063e+04 -1.25729e+05 3.09962e+04 -9.47331e+04 Temperature Pressure (bar) Constr. rmsd 2.96494e+02 1.89148e+01 1.95375e-04 DD step 16677499 load imb.: force 18.6% Step Time Lambda 16677500 333550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30628e+03 1.20987e+04 2.38421e+01 6.02329e+01 -9.13177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40225e+04 -1.52041e+04 -1.25055e+05 3.11647e+04 -9.38905e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 -4.17341e+01 1.83264e-04 DD step 16677999 load imb.: force 20.4% Step Time Lambda 16678000 333560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17452e+03 1.23902e+04 3.86102e+01 5.61008e+01 -9.02045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43135e+04 -1.53733e+04 -1.24232e+05 3.15502e+04 -9.26816e+04 Temperature Pressure (bar) Constr. rmsd 3.01793e+02 4.16687e+01 1.99843e-04 DD step 16678499 load imb.: force 18.7% Step Time Lambda 16678500 333570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09416e+03 1.22224e+04 1.55432e+01 6.86228e+01 -9.08485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44544e+04 -1.52384e+04 -1.25141e+05 3.06316e+04 -9.45090e+04 Temperature Pressure (bar) Constr. rmsd 2.93007e+02 7.62426e+01 1.88731e-04 DD step 16678999 load imb.: force 17.7% Step Time Lambda 16679000 333580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95369e+03 1.22829e+04 3.16202e+01 6.48441e+01 -9.09889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46890e+04 -1.52821e+04 -1.25627e+05 3.13992e+04 -9.42277e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 -1.64868e+01 1.97294e-04 DD step 16679499 load imb.: force 18.0% Step Time Lambda 16679500 333590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06138e+03 1.24075e+04 2.02974e+01 5.58883e+01 -9.16530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46694e+04 -1.52977e+04 -1.26075e+05 3.12320e+04 -9.48430e+04 Temperature Pressure (bar) Constr. rmsd 2.98749e+02 4.98499e+01 2.01209e-04 DD step 16679999 load imb.: force 18.3% Step Time Lambda 16680000 333600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06240e+03 1.24320e+04 1.62986e+01 5.12919e+01 -9.09741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47709e+04 -1.52517e+04 -1.25435e+05 3.10366e+04 -9.43982e+04 Temperature Pressure (bar) Constr. rmsd 2.96880e+02 -7.71363e+01 2.00645e-04 DD step 16680499 load imb.: force 19.3% Step Time Lambda 16680500 333610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16224e+03 1.24531e+04 2.74774e+01 4.86407e+01 -9.13902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46507e+04 -1.53383e+04 -1.25688e+05 3.16422e+04 -9.40456e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 -3.54041e-01 1.96349e-04 DD step 16680999 load imb.: force 21.9% Step Time Lambda 16681000 333620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13938e+03 1.22292e+04 3.10774e+01 5.48676e+01 -9.05493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48698e+04 -1.51752e+04 -1.25140e+05 3.15665e+04 -9.35733e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 1.22363e+02 1.96650e-04 DD step 16681499 load imb.: force 18.1% Step Time Lambda 16681500 333630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00427e+03 1.21812e+04 2.95287e+01 5.42517e+01 -9.09055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45399e+04 -1.51226e+04 -1.25299e+05 3.16192e+04 -9.36795e+04 Temperature Pressure (bar) Constr. rmsd 3.02453e+02 5.52106e+01 2.01341e-04 DD step 16681999 load imb.: force 19.7% Step Time Lambda 16682000 333640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02670e+03 1.20670e+04 2.82383e+01 7.25698e+01 -9.01069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47167e+04 -1.52332e+04 -1.24862e+05 3.15441e+04 -9.33182e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 3.45338e+01 1.88261e-04 DD step 16682499 load imb.: force 19.4% Step Time Lambda 16682500 333650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03347e+03 1.24910e+04 1.91477e+01 6.47788e+01 -9.07830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51324e+04 -1.53770e+04 -1.25684e+05 3.11759e+04 -9.45082e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 2.63024e+01 1.95896e-04 DD step 16682999 load imb.: force 23.2% Step Time Lambda 16683000 333660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18876e+03 1.20238e+04 2.27775e+01 6.47053e+01 -9.05248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44755e+04 -1.51428e+04 -1.24843e+05 3.13393e+04 -9.35038e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 -2.96841e+01 1.91338e-04 DD step 16683499 load imb.: force 21.7% Step Time Lambda 16683500 333670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16260e+03 1.23240e+04 2.51430e+01 7.30620e+01 -9.00876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50082e+04 -1.54210e+04 -1.24932e+05 3.11741e+04 -9.37579e+04 Temperature Pressure (bar) Constr. rmsd 2.98195e+02 1.65625e+01 1.94499e-04 DD step 16683999 load imb.: force 18.1% Step Time Lambda 16684000 333680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01949e+03 1.22699e+04 3.10969e+01 5.28596e+01 -9.11427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46458e+04 -1.53746e+04 -1.25790e+05 3.14246e+04 -9.43652e+04 Temperature Pressure (bar) Constr. rmsd 3.00591e+02 -3.35168e+01 1.96277e-04 DD step 16684499 load imb.: force 21.3% Step Time Lambda 16684500 333690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90550e+03 1.22320e+04 2.98966e+01 7.37532e+01 -9.09119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48532e+04 -1.51418e+04 -1.25666e+05 3.14883e+04 -9.41774e+04 Temperature Pressure (bar) Constr. rmsd 3.01201e+02 3.81300e+01 1.98843e-04 DD step 16684999 load imb.: force 21.1% Step Time Lambda 16685000 333700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12712e+03 1.23915e+04 2.39372e+01 4.93510e+01 -9.08230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46928e+04 -1.53905e+04 -1.25314e+05 3.14911e+04 -9.38233e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 -3.58399e+01 1.92721e-04 DD step 16685499 load imb.: force 20.0% Step Time Lambda 16685500 333710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07500e+03 1.23489e+04 2.89439e+01 5.29628e+01 -9.07949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49244e+04 -1.52342e+04 -1.25448e+05 3.15745e+04 -9.38732e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 3.19308e+01 1.92783e-04 DD step 16685999 load imb.: force 23.1% Step Time Lambda 16686000 333720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03960e+03 1.23428e+04 2.13441e+01 7.75003e+01 -9.06967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46770e+04 -1.52278e+04 -1.25120e+05 3.10063e+04 -9.41139e+04 Temperature Pressure (bar) Constr. rmsd 2.96591e+02 4.03384e+00 1.88411e-04 DD step 16686499 load imb.: force 22.8% Step Time Lambda 16686500 333730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08085e+03 1.23968e+04 2.08676e+01 4.76111e+01 -9.09681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52874e+04 -1.54132e+04 -1.26123e+05 3.11046e+04 -9.50181e+04 Temperature Pressure (bar) Constr. rmsd 2.97530e+02 3.98169e+01 1.95748e-04 DD step 16686999 load imb.: force 18.6% Step Time Lambda 16687000 333740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98927e+03 1.24561e+04 3.64418e+01 7.06845e+01 -9.11662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55104e+04 -1.52883e+04 -1.26412e+05 3.14112e+04 -9.50013e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 -1.33213e+01 1.98074e-04 DD step 16687499 load imb.: force 19.7% Step Time Lambda 16687500 333750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02138e+03 1.23739e+04 4.15394e+01 7.17807e+01 -9.11544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56027e+04 -1.53844e+04 -1.26633e+05 3.12543e+04 -9.53784e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 5.81030e+01 1.97136e-04 DD step 16687999 load imb.: force 21.0% Step Time Lambda 16688000 333760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99693e+03 1.23303e+04 3.63807e+01 5.90742e+01 -9.07129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50716e+04 -1.53684e+04 -1.25730e+05 3.17113e+04 -9.40189e+04 Temperature Pressure (bar) Constr. rmsd 3.03334e+02 -5.73035e+01 2.02506e-04 DD step 16688499 load imb.: force 17.9% Step Time Lambda 16688500 333770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14244e+03 1.22157e+04 3.56653e+01 5.73193e+01 -9.06285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43831e+04 -1.53875e+04 -1.24948e+05 3.16809e+04 -9.32670e+04 Temperature Pressure (bar) Constr. rmsd 3.03044e+02 4.59402e+01 2.01597e-04 DD step 16688999 load imb.: force 19.8% Step Time Lambda 16689000 333780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93173e+03 1.23715e+04 3.31559e+01 6.14011e+01 -9.11818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45790e+04 -1.53674e+04 -1.25730e+05 3.15244e+04 -9.42061e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 1.56394e+01 1.92209e-04 DD step 16689499 load imb.: force 20.4% Step Time Lambda 16689500 333790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87545e+03 1.21958e+04 3.85812e+01 4.46494e+01 -9.06152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44672e+04 -1.50642e+04 -1.24992e+05 3.11952e+04 -9.37970e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 1.10706e+02 1.93974e-04 DD step 16689999 load imb.: force 23.7% Step Time Lambda 16690000 333800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01933e+03 1.23069e+04 2.91455e+01 4.83601e+01 -9.08527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48714e+04 -1.53629e+04 -1.25683e+05 3.13823e+04 -9.43010e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 1.41597e+01 1.99246e-04 DD step 16690499 load imb.: force 19.6% Step Time Lambda 16690500 333810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95325e+03 1.22435e+04 3.21562e+01 6.72601e+01 -9.11172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45829e+04 -1.52094e+04 -1.25613e+05 3.12423e+04 -9.43710e+04 Temperature Pressure (bar) Constr. rmsd 2.98848e+02 7.07301e+00 1.92307e-04 DD step 16690999 load imb.: force 20.5% Step Time Lambda 16691000 333820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81615e+03 1.23688e+04 5.03348e+01 6.07712e+01 -9.19464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43351e+04 -1.51349e+04 -1.26120e+05 3.12425e+04 -9.48778e+04 Temperature Pressure (bar) Constr. rmsd 2.98850e+02 -2.60645e+01 1.98119e-04 DD step 16691499 load imb.: force 19.3% Step Time Lambda 16691500 333830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08619e+03 1.23906e+04 2.66976e+01 6.62008e+01 -9.09371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49128e+04 -1.53398e+04 -1.25620e+05 3.06434e+04 -9.49766e+04 Temperature Pressure (bar) Constr. rmsd 2.93119e+02 -2.09188e+01 1.97554e-04 DD step 16691999 load imb.: force 21.9% Step Time Lambda 16692000 333840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21344e+03 1.21334e+04 6.45940e+01 5.64921e+01 -9.14105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48862e+04 -1.54637e+04 -1.26293e+05 3.10865e+04 -9.52060e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 3.33587e+01 1.89220e-04 DD step 16692499 load imb.: force 17.9% Step Time Lambda 16692500 333850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18021e+03 1.23674e+04 3.67612e+01 5.54897e+01 -9.11154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53694e+04 -1.54236e+04 -1.26268e+05 3.14632e+04 -9.48053e+04 Temperature Pressure (bar) Constr. rmsd 3.00960e+02 3.80714e+01 1.96458e-04 DD step 16692999 load imb.: force 19.7% Step Time Lambda 16693000 333860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18532e+03 1.22533e+04 5.06491e+01 7.78531e+01 -9.10098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51002e+04 -1.53767e+04 -1.25920e+05 3.16480e+04 -9.42717e+04 Temperature Pressure (bar) Constr. rmsd 3.02728e+02 1.82903e+01 2.01738e-04 DD step 16693499 load imb.: force 22.4% Step Time Lambda 16693500 333870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01716e+03 1.22202e+04 2.54674e+01 6.68856e+01 -9.07944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49162e+04 -1.52176e+04 -1.25599e+05 3.10257e+04 -9.45729e+04 Temperature Pressure (bar) Constr. rmsd 2.96776e+02 5.98797e+01 1.91755e-04 DD step 16693999 load imb.: force 20.7% Step Time Lambda 16694000 333880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97515e+03 1.20638e+04 3.55770e+01 5.69653e+01 -9.10883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46240e+04 -1.50907e+04 -1.25672e+05 3.15793e+04 -9.40922e+04 Temperature Pressure (bar) Constr. rmsd 3.02072e+02 -5.51932e+00 1.99851e-04 DD step 16694499 load imb.: force 21.3% Step Time Lambda 16694500 333890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06528e+03 1.23227e+04 3.00069e+01 7.83925e+01 -9.08987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50696e+04 -1.52754e+04 -1.25747e+05 3.15364e+04 -9.42109e+04 Temperature Pressure (bar) Constr. rmsd 3.01661e+02 2.68581e+01 2.05208e-04 DD step 16694999 load imb.: force 21.5% Step Time Lambda 16695000 333900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04920e+03 1.21730e+04 2.06542e+01 8.79033e+01 -9.06734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47629e+04 -1.53360e+04 -1.25441e+05 3.20337e+04 -9.34078e+04 Temperature Pressure (bar) Constr. rmsd 3.06418e+02 -1.84487e+01 1.87529e-04 DD step 16695499 load imb.: force 18.1% Step Time Lambda 16695500 333910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12987e+03 1.22050e+04 2.62111e+01 4.88495e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47719e+04 -1.53500e+04 -1.25798e+05 3.16968e+04 -9.41015e+04 Temperature Pressure (bar) Constr. rmsd 3.03195e+02 -2.74226e+01 1.93618e-04 DD step 16695999 load imb.: force 22.9% Step Time Lambda 16696000 333920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05247e+03 1.23665e+04 3.06866e+01 7.21825e+01 -9.15417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46565e+04 -1.52036e+04 -1.25880e+05 3.12262e+04 -9.46538e+04 Temperature Pressure (bar) Constr. rmsd 2.98694e+02 -1.25930e+01 1.91090e-04 DD step 16696499 load imb.: force 19.8% Step Time Lambda 16696500 333930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95291e+03 1.22631e+04 2.28970e+01 4.15385e+01 -9.09009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52076e+04 -1.50954e+04 -1.25923e+05 3.15122e+04 -9.44112e+04 Temperature Pressure (bar) Constr. rmsd 3.01430e+02 4.72753e+01 1.98638e-04 DD step 16696999 load imb.: force 20.4% Step Time Lambda 16697000 333940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12839e+03 1.24949e+04 4.66136e+01 5.96168e+01 -9.08097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51493e+04 -1.55288e+04 -1.25758e+05 3.14511e+04 -9.43073e+04 Temperature Pressure (bar) Constr. rmsd 3.00845e+02 1.52094e+01 1.95319e-04 DD step 16697499 load imb.: force 20.0% Step Time Lambda 16697500 333950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92189e+03 1.24840e+04 2.99433e+01 8.11830e+01 -9.05610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52089e+04 -1.53242e+04 -1.25577e+05 3.10784e+04 -9.44986e+04 Temperature Pressure (bar) Constr. rmsd 2.97280e+02 1.54502e+01 1.98282e-04 DD step 16697999 load imb.: force 17.7% Step Time Lambda 16698000 333960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13867e+03 1.23303e+04 2.54670e+01 4.81688e+01 -9.07816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48388e+04 -1.52427e+04 -1.25320e+05 3.15283e+04 -9.37922e+04 Temperature Pressure (bar) Constr. rmsd 3.01583e+02 5.95169e+01 1.95735e-04 DD step 16698499 load imb.: force 20.3% Step Time Lambda 16698500 333970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08205e+03 1.22692e+04 1.86916e+01 8.22683e+01 -9.07757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51946e+04 -1.53466e+04 -1.25865e+05 3.11608e+04 -9.47038e+04 Temperature Pressure (bar) Constr. rmsd 2.98068e+02 4.52280e+01 1.89957e-04 DD step 16698999 load imb.: force 20.3% Step Time Lambda 16699000 333980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05311e+03 1.22124e+04 2.36160e+01 9.61462e+01 -9.06194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44887e+04 -1.53112e+04 -1.25034e+05 3.11678e+04 -9.38661e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 -2.86364e+01 2.02506e-04 DD step 16699499 load imb.: force 21.1% Step Time Lambda 16699500 333990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09139e+03 1.22303e+04 3.86505e+01 7.81015e+01 -9.05421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50305e+04 -1.51793e+04 -1.25313e+05 3.14501e+04 -9.38633e+04 Temperature Pressure (bar) Constr. rmsd 3.00836e+02 1.48819e+02 2.06772e-04 DD step 16699999 load imb.: force 18.0% Step Time Lambda 16700000 334000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02708e+03 1.22414e+04 3.63760e+01 7.71065e+01 -9.13891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41192e+04 -1.51044e+04 -1.25231e+05 3.14537e+04 -9.37770e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 1.16140e+01 1.97019e-04 DD step 16700499 load imb.: force 20.3% Step Time Lambda 16700500 334010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01668e+03 1.22200e+04 3.54037e+01 9.46363e+01 -9.12800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46610e+04 -1.51853e+04 -1.25760e+05 3.14772e+04 -9.42825e+04 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 -6.54281e+00 1.97554e-04 DD step 16700999 load imb.: force 21.9% Step Time Lambda 16701000 334020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01445e+03 1.21283e+04 3.25623e+01 4.47671e+01 -9.10366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.53488e+04 -1.25897e+05 3.14193e+04 -9.44777e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 1.13945e+01 1.99161e-04 DD step 16701499 load imb.: force 18.7% Step Time Lambda 16701500 334030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06163e+03 1.19697e+04 2.44762e+01 4.27929e+01 -9.08044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45436e+04 -1.51626e+04 -1.25412e+05 3.18828e+04 -9.35290e+04 Temperature Pressure (bar) Constr. rmsd 3.04975e+02 -6.40201e+01 1.95355e-04 DD step 16701999 load imb.: force 20.2% Step Time Lambda 16702000 334040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16363e+03 1.21961e+04 3.55830e+01 7.56808e+01 -9.06858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46690e+04 -1.53022e+04 -1.25186e+05 3.12289e+04 -9.39571e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 -3.09799e+01 1.88839e-04 DD step 16702499 load imb.: force 21.5% Step Time Lambda 16702500 334050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08908e+03 1.24694e+04 2.86393e+01 5.64807e+01 -9.09834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47447e+04 -1.53723e+04 -1.25457e+05 3.17185e+04 -9.37383e+04 Temperature Pressure (bar) Constr. rmsd 3.03403e+02 -4.12889e+01 1.89918e-04 DD step 16702999 load imb.: force 19.6% Step Time Lambda 16703000 334060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09462e+03 1.22795e+04 4.26385e+01 8.55480e+01 -9.10007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51516e+04 -1.53713e+04 -1.26021e+05 3.10942e+04 -9.49271e+04 Temperature Pressure (bar) Constr. rmsd 2.97431e+02 -6.20526e+01 2.06436e-04 DD step 16703499 load imb.: force 17.5% Step Time Lambda 16703500 334070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10625e+03 1.24248e+04 2.58569e+01 5.99914e+01 -9.17755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46928e+04 -1.53873e+04 -1.26239e+05 3.17086e+04 -9.45301e+04 Temperature Pressure (bar) Constr. rmsd 3.03308e+02 4.47095e+01 1.94190e-04 DD step 16703999 load imb.: force 17.8% Step Time Lambda 16704000 334080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88549e+03 1.24157e+04 2.19364e+01 4.50861e+01 -9.07493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47288e+04 -1.53376e+04 -1.25447e+05 3.14493e+04 -9.39982e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 -8.31800e-01 2.05200e-04 DD step 16704499 load imb.: force 22.1% Step Time Lambda 16704500 334090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87967e+03 1.24194e+04 3.74344e+01 5.43262e+01 -9.09381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48843e+04 -1.51845e+04 -1.25616e+05 3.09413e+04 -9.46747e+04 Temperature Pressure (bar) Constr. rmsd 2.95969e+02 -5.80992e+01 1.84410e-04 DD step 16704999 load imb.: force 19.5% Step Time Lambda 16705000 334100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90826e+03 1.23314e+04 2.79776e+01 6.73430e+01 -9.07875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47238e+04 -1.52554e+04 -1.25432e+05 3.11733e+04 -9.42583e+04 Temperature Pressure (bar) Constr. rmsd 2.98188e+02 1.24235e+01 2.00563e-04 DD step 16705499 load imb.: force 21.2% Step Time Lambda 16705500 334110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06152e+03 1.24233e+04 2.55406e+01 6.56735e+01 -9.10081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54222e+04 -1.53307e+04 -1.26185e+05 3.13196e+04 -9.48653e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 6.56110e+01 1.88051e-04 DD step 16705999 load imb.: force 18.9% Step Time Lambda 16706000 334120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94812e+03 1.22818e+04 2.42276e+01 6.27716e+01 -9.11006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48914e+04 -1.52758e+04 -1.25951e+05 3.13301e+04 -9.46208e+04 Temperature Pressure (bar) Constr. rmsd 2.99688e+02 1.00634e+02 2.01509e-04 DD step 16706499 load imb.: force 17.7% Step Time Lambda 16706500 334130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88182e+03 1.24142e+04 2.38967e+01 4.95062e+01 -9.07895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47796e+04 -1.51437e+04 -1.25343e+05 3.13782e+04 -9.39651e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 -9.00819e+01 1.94161e-04 DD step 16706999 load imb.: force 21.1% Step Time Lambda 16707000 334140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10361e+03 1.23240e+04 3.29046e+01 4.61146e+01 -9.05068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51685e+04 -1.53061e+04 -1.25475e+05 3.12223e+04 -9.42524e+04 Temperature Pressure (bar) Constr. rmsd 2.98657e+02 2.96552e+00 1.93611e-04 DD step 16707499 load imb.: force 20.0% Step Time Lambda 16707500 334150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07978e+03 1.22922e+04 2.00395e+01 5.84703e+01 -9.04545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57374e+04 -1.51870e+04 -1.25928e+05 3.15538e+04 -9.43747e+04 Temperature Pressure (bar) Constr. rmsd 3.01827e+02 1.05696e+02 1.84395e-04 DD step 16707999 load imb.: force 18.8% Step Time Lambda 16708000 334160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07405e+03 1.23454e+04 3.45175e+01 5.44939e+01 -9.11110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45100e+04 -1.52341e+04 -1.25347e+05 3.13989e+04 -9.39478e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 -1.21587e+01 1.96462e-04 DD step 16708499 load imb.: force 21.6% Step Time Lambda 16708500 334170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01142e+03 1.24371e+04 3.52781e+01 5.85215e+01 -9.11035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50551e+04 -1.53750e+04 -1.25991e+05 3.15329e+04 -9.44584e+04 Temperature Pressure (bar) Constr. rmsd 3.01628e+02 -4.07662e+01 1.91338e-04 DD step 16708999 load imb.: force 19.6% Step Time Lambda 16709000 334180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98590e+03 1.23833e+04 3.48115e+01 5.87478e+01 -9.09759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50435e+04 -1.53989e+04 -1.25955e+05 3.12131e+04 -9.47424e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 2.68958e+01 1.93384e-04 DD step 16709499 load imb.: force 20.0% Step Time Lambda 16709500 334190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04447e+03 1.21438e+04 3.44980e+01 5.03889e+01 -9.16198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45769e+04 -1.52571e+04 -1.26181e+05 3.12314e+04 -9.49492e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 6.35900e+00 1.96102e-04 DD step 16709999 load imb.: force 20.9% Step Time Lambda 16710000 334200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98669e+03 1.22584e+04 4.04253e+01 6.83576e+01 -9.11018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50980e+04 -1.51312e+04 -1.25977e+05 3.13144e+04 -9.46627e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 1.61677e+01 1.96936e-04 DD step 16710499 load imb.: force 18.5% Step Time Lambda 16710500 334210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08108e+03 1.23520e+04 4.17372e+01 6.37639e+01 -9.13731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43538e+04 -1.52940e+04 -1.25482e+05 3.15125e+04 -9.39699e+04 Temperature Pressure (bar) Constr. rmsd 3.01432e+02 6.27968e+01 1.94557e-04 DD step 16710999 load imb.: force 16.6% Step Time Lambda 16711000 334220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95535e+03 1.23491e+04 3.11411e+01 6.02929e+01 -9.10111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47028e+04 -1.52388e+04 -1.25557e+05 3.13510e+04 -9.42058e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -1.15336e+02 1.94694e-04 DD step 16711499 load imb.: force 23.2% Step Time Lambda 16711500 334230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00798e+03 1.22495e+04 2.11815e+01 5.24181e+01 -9.13190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52566e+04 -1.52015e+04 -1.26446e+05 3.15442e+04 -9.49017e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 9.45980e+01 1.96404e-04 DD step 16711999 load imb.: force 20.8% Step Time Lambda 16712000 334240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04865e+03 1.23178e+04 3.75095e+01 9.60960e+01 -9.10106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47488e+04 -1.53130e+04 -1.25572e+05 3.17202e+04 -9.38521e+04 Temperature Pressure (bar) Constr. rmsd 3.03419e+02 -6.61188e+01 1.96943e-04 DD step 16712499 load imb.: force 20.1% Step Time Lambda 16712500 334250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80636e+03 1.23855e+04 2.41738e+01 7.38828e+01 -9.08938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49524e+04 -1.51745e+04 -1.25731e+05 3.14744e+04 -9.42564e+04 Temperature Pressure (bar) Constr. rmsd 3.01068e+02 1.29828e+01 1.97852e-04 DD step 16712999 load imb.: force 19.2% Step Time Lambda 16713000 334260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21446e+03 1.21685e+04 3.08003e+01 6.32509e+01 -9.10911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50606e+04 -1.50567e+04 -1.25731e+05 3.12124e+04 -9.45189e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 6.56314e+01 1.86861e-04 DD step 16713499 load imb.: force 18.8% Step Time Lambda 16713500 334270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05754e+03 1.22707e+04 2.14471e+01 4.83391e+01 -9.12973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50670e+04 -1.51738e+04 -1.26140e+05 3.16284e+04 -9.45116e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 8.45538e+01 1.87803e-04 DD step 16713999 load imb.: force 16.5% Step Time Lambda 16714000 334280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91851e+03 1.23718e+04 2.66741e+01 7.68058e+01 -9.09893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45792e+04 -1.52859e+04 -1.25461e+05 3.10358e+04 -9.44249e+04 Temperature Pressure (bar) Constr. rmsd 2.96873e+02 -1.98107e+01 1.96668e-04 DD step 16714499 load imb.: force 19.5% Step Time Lambda 16714500 334290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14676e+03 1.22207e+04 3.18193e+01 7.79696e+01 -9.14142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49289e+04 -1.51472e+04 -1.26013e+05 3.11557e+04 -9.48573e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 -7.19081e-01 1.93390e-04 DD step 16714999 load imb.: force 18.5% Step Time Lambda 16715000 334300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15800e+03 1.24922e+04 2.39649e+01 6.64573e+01 -9.04944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52392e+04 -1.54883e+04 -1.25481e+05 3.15866e+04 -9.38947e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 3.85671e+01 1.94236e-04 DD step 16715499 load imb.: force 20.1% Step Time Lambda 16715500 334310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03769e+03 1.23350e+04 1.91738e+01 8.14019e+01 -9.06118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53311e+04 -1.53038e+04 -1.25773e+05 3.12144e+04 -9.45591e+04 Temperature Pressure (bar) Constr. rmsd 2.98581e+02 3.43349e+01 1.92690e-04 DD step 16715999 load imb.: force 20.2% Step Time Lambda 16716000 334320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01372e+03 1.20635e+04 2.77699e+01 6.51809e+01 -9.04696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49353e+04 -1.50478e+04 -1.25282e+05 3.15367e+04 -9.37457e+04 Temperature Pressure (bar) Constr. rmsd 3.01664e+02 9.85772e+01 1.93072e-04 DD step 16716499 load imb.: force 18.4% Step Time Lambda 16716500 334330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21063e+03 1.23218e+04 3.07100e+01 7.86492e+01 -9.11436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42701e+04 -1.52180e+04 -1.24990e+05 3.08468e+04 -9.41432e+04 Temperature Pressure (bar) Constr. rmsd 2.95065e+02 1.29031e+01 1.80993e-04 DD step 16716999 load imb.: force 21.3% Step Time Lambda 16717000 334340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05716e+03 1.20040e+04 3.00852e+01 4.90148e+01 -9.12442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43223e+04 -1.51552e+04 -1.25581e+05 3.16603e+04 -9.39211e+04 Temperature Pressure (bar) Constr. rmsd 3.02846e+02 5.23617e+01 2.06939e-04 DD step 16717499 load imb.: force 19.9% Step Time Lambda 16717500 334350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93210e+03 1.20787e+04 1.58879e+01 6.15185e+01 -9.12359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46508e+04 -1.51263e+04 -1.25925e+05 3.13636e+04 -9.45612e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -1.16533e+02 1.93263e-04 DD step 16717999 load imb.: force 20.0% Step Time Lambda 16718000 334360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02284e+03 1.22562e+04 4.32261e+01 8.89425e+01 -9.12772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52227e+04 -1.52449e+04 -1.26334e+05 3.12291e+04 -9.51045e+04 Temperature Pressure (bar) Constr. rmsd 2.98722e+02 -1.24354e+00 2.01439e-04 DD step 16718499 load imb.: force 22.2% Step Time Lambda 16718500 334370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05679e+03 1.24066e+04 3.85492e+01 5.14079e+01 -9.08155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49724e+04 -1.52748e+04 -1.25509e+05 3.14643e+04 -9.40450e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 1.55519e+01 1.96605e-04 DD step 16718999 load imb.: force 18.0% Step Time Lambda 16719000 334380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16517e+03 1.20799e+04 3.97122e+01 7.89321e+01 -9.13777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46921e+04 -1.52164e+04 -1.25923e+05 3.13514e+04 -9.45711e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 6.16864e+01 1.89418e-04 DD step 16719499 load imb.: force 18.4% Step Time Lambda 16719500 334390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90412e+03 1.23163e+04 3.18667e+01 8.10469e+01 -9.11226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46986e+04 -1.52639e+04 -1.25752e+05 3.10038e+04 -9.47480e+04 Temperature Pressure (bar) Constr. rmsd 2.96567e+02 -2.24959e+01 1.92709e-04 DD step 16719999 load imb.: force 18.7% Step Time Lambda 16720000 334400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90444e+03 1.23913e+04 2.22234e+01 5.61058e+01 -9.11861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47768e+04 -1.53154e+04 -1.25904e+05 3.12000e+04 -9.47042e+04 Temperature Pressure (bar) Constr. rmsd 2.98443e+02 -5.60245e+01 1.85579e-04 DD step 16720499 load imb.: force 21.8% Step Time Lambda 16720500 334410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07741e+03 1.23829e+04 2.06179e+01 5.93035e+01 -9.07314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51237e+04 -1.53069e+04 -1.25622e+05 3.11239e+04 -9.44977e+04 Temperature Pressure (bar) Constr. rmsd 2.97716e+02 -5.00384e+01 2.05384e-04 DD step 16720999 load imb.: force 20.9% Step Time Lambda 16721000 334420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02965e+03 1.24046e+04 2.49996e+01 7.78062e+01 -9.11785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43284e+04 -1.52182e+04 -1.25188e+05 3.12045e+04 -9.39834e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 -1.26491e+01 1.95854e-04 DD step 16721499 load imb.: force 20.7% Step Time Lambda 16721500 334430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18544e+03 1.18023e+04 4.40591e+01 4.26327e+01 -9.13066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37021e+04 -1.51374e+04 -1.25072e+05 3.14140e+04 -9.36577e+04 Temperature Pressure (bar) Constr. rmsd 3.00490e+02 -1.66708e+01 1.81676e-04 DD step 16721999 load imb.: force 23.1% Step Time Lambda 16722000 334440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99869e+03 1.21628e+04 4.97673e+01 7.10365e+01 -9.10481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46920e+04 -1.51454e+04 -1.25603e+05 3.14217e+04 -9.41815e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 3.42009e-01 2.04977e-04 DD step 16722499 load imb.: force 20.5% Step Time Lambda 16722500 334450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05215e+03 1.22811e+04 4.45176e+01 6.02549e+01 -9.12694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46835e+04 -1.51872e+04 -1.25702e+05 3.16172e+04 -9.40849e+04 Temperature Pressure (bar) Constr. rmsd 3.02434e+02 -1.72564e+01 1.93658e-04 DD step 16722999 load imb.: force 19.7% Step Time Lambda 16723000 334460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93273e+03 1.23091e+04 3.76163e+01 7.19650e+01 -9.05507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50242e+04 -1.52869e+04 -1.25510e+05 3.16783e+04 -9.38321e+04 Temperature Pressure (bar) Constr. rmsd 3.03018e+02 4.05441e+01 2.01732e-04 DD step 16723499 load imb.: force 22.6% Step Time Lambda 16723500 334470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98239e+03 1.22660e+04 3.34433e+01 7.33204e+01 -9.08410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50363e+04 -1.51888e+04 -1.25711e+05 3.17809e+04 -9.39300e+04 Temperature Pressure (bar) Constr. rmsd 3.04000e+02 5.48905e+01 1.90622e-04 DD step 16723999 load imb.: force 20.7% Step Time Lambda 16724000 334480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09468e+03 1.24596e+04 2.36662e+01 7.27275e+01 -9.12892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44934e+04 -1.53818e+04 -1.25514e+05 3.09389e+04 -9.45748e+04 Temperature Pressure (bar) Constr. rmsd 2.95946e+02 1.13161e+01 1.96292e-04 DD step 16724499 load imb.: force 21.8% Step Time Lambda 16724500 334490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00767e+03 1.23851e+04 2.89460e+01 5.91594e+01 -9.12509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51586e+04 -1.52553e+04 -1.26184e+05 3.14183e+04 -9.47656e+04 Temperature Pressure (bar) Constr. rmsd 3.00531e+02 -9.78203e+01 2.15584e-04 DD step 16724999 load imb.: force 21.2% Step Time Lambda 16725000 334500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10508e+03 1.21689e+04 2.70338e+01 6.23744e+01 -9.07356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44655e+04 -1.51181e+04 -1.24956e+05 3.17101e+04 -9.32457e+04 Temperature Pressure (bar) Constr. rmsd 3.03323e+02 2.86199e+01 2.10037e-04 DD step 16725499 load imb.: force 17.9% Step Time Lambda 16725500 334510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06273e+03 1.21989e+04 2.17490e+01 5.36121e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51746e+04 -1.53417e+04 -1.26296e+05 3.17152e+04 -9.45804e+04 Temperature Pressure (bar) Constr. rmsd 3.03372e+02 1.21012e+02 1.94724e-04 DD step 16725999 load imb.: force 22.1% Step Time Lambda 16726000 334520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29460e+03 1.24441e+04 4.50861e+01 8.56792e+01 -9.13447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52075e+04 -1.54387e+04 -1.26121e+05 3.12941e+04 -9.48274e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 4.70830e+01 1.97816e-04 DD step 16726499 load imb.: force 22.0% Step Time Lambda 16726500 334530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99660e+03 1.23952e+04 3.70031e+01 5.03093e+01 -9.11559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48560e+04 -1.53502e+04 -1.25883e+05 3.13523e+04 -9.45307e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 -3.02841e+01 1.92959e-04 DD step 16726999 load imb.: force 20.2% Step Time Lambda 16727000 334540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03127e+03 1.25213e+04 2.59443e+01 3.96617e+01 -9.05254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52417e+04 -1.54272e+04 -1.25576e+05 3.14665e+04 -9.41097e+04 Temperature Pressure (bar) Constr. rmsd 3.00993e+02 3.46778e+01 2.00184e-04 DD step 16727499 load imb.: force 21.1% Step Time Lambda 16727500 334550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03846e+03 1.23307e+04 1.93474e+01 6.36304e+01 -9.09491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51497e+04 -1.52382e+04 -1.25885e+05 3.12468e+04 -9.46381e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 6.28570e+01 1.96288e-04 DD step 16727999 load imb.: force 23.1% Step Time Lambda 16728000 334560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11874e+03 1.21446e+04 2.27632e+01 7.39926e+01 -9.12754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47113e+04 -1.52576e+04 -1.25884e+05 3.16274e+04 -9.42568e+04 Temperature Pressure (bar) Constr. rmsd 3.02532e+02 1.15115e+01 1.96093e-04 DD step 16728499 load imb.: force 21.3% Step Time Lambda 16728500 334570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99082e+03 1.22260e+04 2.97578e+01 6.12855e+01 -9.09701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48137e+04 -1.52472e+04 -1.25723e+05 3.13424e+04 -9.43808e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 -9.82333e+01 1.90813e-04 DD step 16728999 load imb.: force 18.7% Step Time Lambda 16729000 334580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28272e+03 1.23157e+04 3.13133e+01 5.78621e+01 -9.09280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44211e+04 -1.53553e+04 -1.25017e+05 3.13529e+04 -9.36640e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 -4.26210e+01 1.99328e-04 DD step 16729499 load imb.: force 22.1% Step Time Lambda 16729500 334590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15336e+03 1.24091e+04 3.96267e+01 6.52110e+01 -9.14693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50924e+04 -1.52546e+04 -1.26149e+05 3.17089e+04 -9.44400e+04 Temperature Pressure (bar) Constr. rmsd 3.03311e+02 -1.16703e+02 1.93659e-04 DD step 16729999 load imb.: force 20.1% Step Time Lambda 16730000 334600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13053e+03 1.22976e+04 3.09971e+01 6.92581e+01 -9.12120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51157e+04 -1.53009e+04 -1.26100e+05 3.13267e+04 -9.47735e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 2.34877e+01 1.99053e-04 DD step 16730499 load imb.: force 21.3% Step Time Lambda 16730500 334610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04461e+03 1.25328e+04 2.52908e+01 5.67969e+01 -9.04149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49604e+04 -1.54651e+04 -1.25181e+05 3.20687e+04 -9.31122e+04 Temperature Pressure (bar) Constr. rmsd 3.06753e+02 -9.78724e+01 2.04395e-04 DD step 16730999 load imb.: force 20.3% Step Time Lambda 16731000 334620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09259e+03 1.20957e+04 1.41742e+01 5.57029e+01 -9.11613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45293e+04 -1.50797e+04 -1.25512e+05 3.13432e+04 -9.41688e+04 Temperature Pressure (bar) Constr. rmsd 2.99813e+02 1.93894e+01 2.11285e-04 DD step 16731499 load imb.: force 21.3% Step Time Lambda 16731500 334630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04952e+03 1.22120e+04 3.15077e+01 5.92166e+01 -9.15902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47018e+04 -1.51217e+04 -1.26062e+05 3.13476e+04 -9.47139e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 -1.88162e+01 2.02147e-04 DD step 16731999 load imb.: force 25.0% Step Time Lambda 16732000 334640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04195e+03 1.21790e+04 5.32939e+01 5.37862e+01 -9.09818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42885e+04 -1.52442e+04 -1.25186e+05 3.14317e+04 -9.37547e+04 Temperature Pressure (bar) Constr. rmsd 3.00660e+02 -3.34955e+01 1.92456e-04 DD step 16732499 load imb.: force 17.6% Step Time Lambda 16732500 334650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19880e+03 1.24588e+04 2.61148e+01 9.08366e+01 -9.08377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50088e+04 -1.53737e+04 -1.25446e+05 3.11456e+04 -9.43001e+04 Temperature Pressure (bar) Constr. rmsd 2.97923e+02 -1.81402e+01 2.01130e-04 DD step 16732999 load imb.: force 19.6% Step Time Lambda 16733000 334660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04464e+03 1.23204e+04 2.41435e+01 6.20330e+01 -9.12555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50345e+04 -1.52216e+04 -1.26060e+05 3.16949e+04 -9.43654e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 -5.03804e+01 2.01215e-04 DD step 16733499 load imb.: force 20.6% Step Time Lambda 16733500 334670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25105e+03 1.23208e+04 3.95313e+01 6.53422e+01 -9.12627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44982e+04 -1.52387e+04 -1.25323e+05 3.13276e+04 -9.39953e+04 Temperature Pressure (bar) Constr. rmsd 2.99663e+02 -2.16394e+01 1.92544e-04 DD step 16733999 load imb.: force 20.9% Step Time Lambda 16734000 334680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96484e+03 1.23369e+04 3.24366e+01 6.09722e+01 -9.09288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41461e+04 -1.51979e+04 -1.24878e+05 3.12498e+04 -9.36279e+04 Temperature Pressure (bar) Constr. rmsd 2.98919e+02 -3.00855e+01 1.97165e-04 DD step 16734499 load imb.: force 19.0% Step Time Lambda 16734500 334690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08908e+03 1.20354e+04 2.77162e+01 5.47584e+01 -9.05902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48371e+04 -1.51759e+04 -1.25396e+05 3.13003e+04 -9.40960e+04 Temperature Pressure (bar) Constr. rmsd 2.99402e+02 7.68484e+01 1.95155e-04 DD step 16734999 load imb.: force 20.6% Step Time Lambda 16735000 334700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96823e+03 1.24663e+04 2.65649e+01 5.57553e+01 -9.11118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51883e+04 -1.53885e+04 -1.26172e+05 3.19066e+04 -9.42652e+04 Temperature Pressure (bar) Constr. rmsd 3.05202e+02 -2.17427e+01 1.86507e-04 DD step 16735499 load imb.: force 21.1% Step Time Lambda 16735500 334710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22134e+03 1.23276e+04 2.47905e+01 5.39571e+01 -9.16104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46752e+04 -1.54023e+04 -1.26060e+05 3.13890e+04 -9.46713e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 -3.71718e+00 1.95144e-04 DD step 16735999 load imb.: force 19.8% Step Time Lambda 16736000 334720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99248e+03 1.22238e+04 3.13132e+01 5.21978e+01 -9.10094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48870e+04 -1.52158e+04 -1.25812e+05 3.21497e+04 -9.36628e+04 Temperature Pressure (bar) Constr. rmsd 3.07528e+02 4.93675e+00 1.97519e-04 DD step 16736499 load imb.: force 21.1% Step Time Lambda 16736500 334730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14280e+03 1.22037e+04 4.45061e+01 7.37156e+01 -9.14417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41121e+04 -1.52641e+04 -1.25353e+05 3.14785e+04 -9.38747e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 1.48241e+01 1.79267e-04 DD step 16736999 load imb.: force 21.8% Step Time Lambda 16737000 334740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32648e+03 1.24339e+04 4.52096e+01 6.80812e+01 -9.09441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49660e+04 -1.54366e+04 -1.25473e+05 3.13845e+04 -9.40885e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -1.14029e+02 2.02262e-04 DD step 16737499 load imb.: force 19.2% Step Time Lambda 16737500 334750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14298e+03 1.22879e+04 3.46729e+01 5.26168e+01 -9.06821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46465e+04 -1.52385e+04 -1.25049e+05 3.14271e+04 -9.36219e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 -8.02685e+01 1.84830e-04 DD step 16737999 load imb.: force 22.2% Step Time Lambda 16738000 334760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94714e+03 1.24322e+04 3.10905e+01 5.83965e+01 -9.12309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46690e+04 -1.52142e+04 -1.25645e+05 3.10551e+04 -9.45901e+04 Temperature Pressure (bar) Constr. rmsd 2.97057e+02 -2.92448e+01 2.02981e-04 DD step 16738499 load imb.: force 19.6% Step Time Lambda 16738500 334770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06014e+03 1.22455e+04 2.22242e+01 7.49871e+01 -9.10910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47106e+04 -1.53476e+04 -1.25746e+05 3.17214e+04 -9.40249e+04 Temperature Pressure (bar) Constr. rmsd 3.03431e+02 -8.67480e+01 1.92575e-04 DD step 16738999 load imb.: force 18.4% Step Time Lambda 16739000 334780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94420e+03 1.23436e+04 2.75279e+01 6.72595e+01 -9.14822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44258e+04 -1.52212e+04 -1.25747e+05 3.14619e+04 -9.42847e+04 Temperature Pressure (bar) Constr. rmsd 3.00948e+02 -9.31926e+01 1.99154e-04 DD step 16739499 load imb.: force 20.0% Step Time Lambda 16739500 334790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94826e+03 1.21684e+04 2.01563e+01 8.16132e+01 -9.11327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48831e+04 -1.51832e+04 -1.25981e+05 3.14731e+04 -9.45074e+04 Temperature Pressure (bar) Constr. rmsd 3.01056e+02 6.88834e+01 1.89713e-04 DD step 16739999 load imb.: force 19.6% Step Time Lambda 16740000 334800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03584e+03 1.23029e+04 2.04116e+01 6.05799e+01 -9.10444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50593e+04 -1.52145e+04 -1.25899e+05 3.15348e+04 -9.43638e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 7.75972e+01 1.92034e-04 DD step 16740499 load imb.: force 21.2% Step Time Lambda 16740500 334810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98172e+03 1.22500e+04 2.59908e+01 5.71614e+01 -9.08269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49434e+04 -1.52392e+04 -1.25695e+05 3.10856e+04 -9.46090e+04 Temperature Pressure (bar) Constr. rmsd 2.97349e+02 1.66502e+01 1.91441e-04 DD step 16740999 load imb.: force 18.8% Step Time Lambda 16741000 334820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00959e+03 1.21811e+04 2.18105e+01 3.58492e+01 -9.12661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41880e+04 -1.50454e+04 -1.25251e+05 3.09094e+04 -9.43416e+04 Temperature Pressure (bar) Constr. rmsd 2.95664e+02 6.62286e+00 1.86456e-04 DD step 16741499 load imb.: force 19.8% Step Time Lambda 16741500 334830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04156e+03 1.22725e+04 6.34163e+01 8.72539e+01 -9.07702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43640e+04 -1.50762e+04 -1.24746e+05 3.13217e+04 -9.34240e+04 Temperature Pressure (bar) Constr. rmsd 2.99608e+02 7.73188e+01 1.90767e-04 DD step 16741999 load imb.: force 19.5% Step Time Lambda 16742000 334840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12495e+03 1.22006e+04 3.33758e+01 7.23599e+01 -9.13199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38997e+04 -1.51366e+04 -1.24925e+05 3.14958e+04 -9.34292e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 -1.20032e+02 1.97251e-04 DD step 16742499 load imb.: force 18.5% Step Time Lambda 16742500 334850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96181e+03 1.22572e+04 4.14187e+01 6.09553e+01 -9.10759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51178e+04 -1.51749e+04 -1.26047e+05 3.11202e+04 -9.49270e+04 Temperature Pressure (bar) Constr. rmsd 2.97680e+02 -6.23347e+00 1.93379e-04 DD step 16742999 load imb.: force 17.9% Step Time Lambda 16743000 334860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25076e+03 1.23223e+04 3.11102e+01 5.55690e+01 -9.16472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43133e+04 -1.51099e+04 -1.25411e+05 3.15576e+04 -9.38530e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 -4.30986e+01 2.01928e-04 DD step 16743499 load imb.: force 18.7% Step Time Lambda 16743500 334870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28672e+03 1.26109e+04 3.06658e+01 4.81127e+01 -9.13146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52384e+04 -1.52681e+04 -1.25845e+05 3.15289e+04 -9.43158e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 -1.17355e+01 1.95867e-04 DD step 16743999 load imb.: force 25.4% Step Time Lambda 16744000 334880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99888e+03 1.22686e+04 3.41825e+01 7.39985e+01 -9.07789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49548e+04 -1.52207e+04 -1.25579e+05 3.11513e+04 -9.44275e+04 Temperature Pressure (bar) Constr. rmsd 2.97977e+02 5.35013e+01 1.81007e-04 DD step 16744499 load imb.: force 19.7% Step Time Lambda 16744500 334890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05791e+03 1.22480e+04 1.72278e+01 7.27559e+01 -9.04827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47452e+04 -1.53290e+04 -1.25161e+05 3.12849e+04 -9.38762e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 -3.06568e+01 1.94322e-04 DD step 16744999 load imb.: force 18.4% Step Time Lambda 16745000 334900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00444e+03 1.21847e+04 2.67853e+01 7.19972e+01 -9.11657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45157e+04 -1.52353e+04 -1.25629e+05 3.11968e+04 -9.44320e+04 Temperature Pressure (bar) Constr. rmsd 2.98412e+02 -1.23383e+01 1.96864e-04 DD step 16745499 load imb.: force 21.4% Step Time Lambda 16745500 334910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05319e+03 1.23663e+04 3.85772e+01 7.33738e+01 -9.08760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51691e+04 -1.53310e+04 -1.25845e+05 3.11339e+04 -9.47109e+04 Temperature Pressure (bar) Constr. rmsd 2.97811e+02 -2.53902e+01 1.98313e-04 DD step 16745999 load imb.: force 20.0% Step Time Lambda 16746000 334920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91784e+03 1.23192e+04 4.57983e+01 6.89598e+01 -9.13242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50130e+04 -1.52952e+04 -1.26281e+05 3.11499e+04 -9.51307e+04 Temperature Pressure (bar) Constr. rmsd 2.97964e+02 2.64636e+01 1.93630e-04 DD step 16746499 load imb.: force 19.0% Step Time Lambda 16746500 334930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87881e+03 1.23168e+04 2.41422e+01 5.41139e+01 -9.06384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44837e+04 -1.52185e+04 -1.25067e+05 3.14887e+04 -9.35781e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -8.45954e+01 1.93055e-04 DD step 16746999 load imb.: force 18.4% Step Time Lambda 16747000 334940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06963e+03 1.21890e+04 3.24012e+01 3.85457e+01 -9.04186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55314e+04 -1.51916e+04 -1.25812e+05 3.08795e+04 -9.49325e+04 Temperature Pressure (bar) Constr. rmsd 2.95377e+02 4.20825e+01 1.96126e-04 DD step 16747499 load imb.: force 18.3% Step Time Lambda 16747500 334950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14759e+03 1.22128e+04 2.46748e+01 5.38790e+01 -9.12636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42843e+04 -1.52251e+04 -1.25334e+05 3.19141e+04 -9.34199e+04 Temperature Pressure (bar) Constr. rmsd 3.05274e+02 2.52976e+01 1.93318e-04 DD step 16747999 load imb.: force 18.9% Step Time Lambda 16748000 334960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32069e+03 1.23754e+04 2.68402e+01 5.71175e+01 -9.14388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47370e+04 -1.53368e+04 -1.25733e+05 3.15715e+04 -9.41610e+04 Temperature Pressure (bar) Constr. rmsd 3.01997e+02 -3.44731e+01 2.02899e-04 DD step 16748499 load imb.: force 21.0% Step Time Lambda 16748500 334970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22330e+03 1.24251e+04 3.13425e+01 5.22596e+01 -9.11453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45751e+04 -1.53905e+04 -1.25379e+05 3.12569e+04 -9.41219e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 5.01313e+01 1.96066e-04 DD step 16748999 load imb.: force 17.9% Step Time Lambda 16749000 334980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13525e+03 1.23770e+04 3.20656e+01 4.80413e+01 -9.10799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54120e+04 -1.52560e+04 -1.26156e+05 3.13776e+04 -9.47779e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 -3.83337e+01 1.96402e-04 DD step 16749499 load imb.: force 22.4% Step Time Lambda 16749500 334990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01053e+03 1.22185e+04 3.97189e+01 5.96298e+01 -9.14810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48675e+04 -1.51638e+04 -1.26184e+05 3.17752e+04 -9.44088e+04 Temperature Pressure (bar) Constr. rmsd 3.03945e+02 -3.03388e+01 1.96001e-04 DD step 16749999 load imb.: force 21.4% Step Time Lambda 16750000 335000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09840e+03 1.21175e+04 2.56272e+01 7.54935e+01 -9.11774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43125e+04 -1.52205e+04 -1.25393e+05 3.08848e+04 -9.45086e+04 Temperature Pressure (bar) Constr. rmsd 2.95428e+02 8.79793e+01 2.03268e-04 DD step 16750499 load imb.: force 17.5% Step Time Lambda 16750500 335010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98990e+03 1.22749e+04 2.41795e+01 8.20504e+01 -9.13494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44414e+04 -1.52571e+04 -1.25677e+05 3.09810e+04 -9.46958e+04 Temperature Pressure (bar) Constr. rmsd 2.96349e+02 -9.65045e+01 1.95167e-04 DD step 16750999 load imb.: force 21.6% Step Time Lambda 16751000 335020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03512e+03 1.22897e+04 2.54810e+01 6.68729e+01 -9.12498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47769e+04 -1.51889e+04 -1.25798e+05 3.15127e+04 -9.42857e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 9.22564e+00 1.89232e-04 DD step 16751499 load imb.: force 19.9% Step Time Lambda 16751500 335030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95148e+03 1.23582e+04 3.99856e+01 7.60749e+01 -9.10179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46679e+04 -1.51594e+04 -1.25420e+05 3.14062e+04 -9.40133e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 8.57520e+00 1.95039e-04 DD step 16751999 load imb.: force 21.4% Step Time Lambda 16752000 335040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90269e+03 1.18612e+04 1.90735e+01 5.59622e+01 -9.13491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44760e+04 -1.50030e+04 -1.25989e+05 3.12367e+04 -9.47525e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 3.68684e+01 1.82059e-04 DD step 16752499 load imb.: force 20.8% Step Time Lambda 16752500 335050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22436e+03 1.23205e+04 1.52150e+01 4.53792e+01 -9.16522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43992e+04 -1.53207e+04 -1.25767e+05 3.17771e+04 -9.39895e+04 Temperature Pressure (bar) Constr. rmsd 3.03964e+02 -3.20621e+01 1.89395e-04 DD step 16752999 load imb.: force 18.4% Step Time Lambda 16753000 335060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89097e+03 1.21362e+04 2.19604e+01 7.52308e+01 -9.11973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43651e+04 -1.51969e+04 -1.25635e+05 3.13449e+04 -9.42900e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 2.81564e+01 1.99489e-04 DD step 16753499 load imb.: force 21.1% Step Time Lambda 16753500 335070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10647e+03 1.23556e+04 2.24485e+01 6.33040e+01 -9.08158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46739e+04 -1.51428e+04 -1.25085e+05 3.11779e+04 -9.39068e+04 Temperature Pressure (bar) Constr. rmsd 2.98232e+02 7.10655e+00 1.91252e-04 DD step 16753999 load imb.: force 22.9% Step Time Lambda 16754000 335080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07648e+03 1.20767e+04 1.35772e+01 7.44031e+01 -9.12562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47897e+04 -1.52262e+04 -1.26031e+05 3.12308e+04 -9.48002e+04 Temperature Pressure (bar) Constr. rmsd 2.98737e+02 -1.85481e+01 1.87902e-04 DD step 16754499 load imb.: force 17.6% Step Time Lambda 16754500 335090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95650e+03 1.21833e+04 3.44510e+01 6.76520e+01 -9.09637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44056e+04 -1.51438e+04 -1.25271e+05 3.18914e+04 -9.33799e+04 Temperature Pressure (bar) Constr. rmsd 3.05056e+02 -4.36685e+01 1.94804e-04 DD step 16754999 load imb.: force 19.0% Step Time Lambda 16755000 335100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90994e+03 1.22579e+04 2.12744e+01 5.39321e+01 -9.13785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45806e+04 -1.50847e+04 -1.25801e+05 3.09542e+04 -9.48467e+04 Temperature Pressure (bar) Constr. rmsd 2.96092e+02 -9.00442e+01 1.87465e-04 DD step 16755499 load imb.: force 20.3% Step Time Lambda 16755500 335110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97937e+03 1.23241e+04 2.13143e+01 6.62633e+01 -9.12416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52584e+04 -1.53193e+04 -1.26428e+05 3.12876e+04 -9.51406e+04 Temperature Pressure (bar) Constr. rmsd 2.99281e+02 1.10867e+01 1.97551e-04 DD step 16755999 load imb.: force 22.0% Step Time Lambda 16756000 335120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95384e+03 1.20771e+04 3.87557e+01 6.02934e+01 -9.14062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42210e+04 -1.52322e+04 -1.25729e+05 3.13671e+04 -9.43624e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 -3.97847e+01 1.91177e-04 DD step 16756499 load imb.: force 20.7% Step Time Lambda 16756500 335130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11281e+03 1.23024e+04 3.74900e+01 5.10683e+01 -9.11870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50732e+04 -1.53793e+04 -1.26136e+05 3.15138e+04 -9.46219e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 -4.58028e+01 2.06210e-04 DD step 16756999 load imb.: force 22.6% Step Time Lambda 16757000 335140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27353e+03 1.23905e+04 2.61420e+01 7.76624e+01 -9.10002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44859e+04 -1.52940e+04 -1.25012e+05 3.12910e+04 -9.37213e+04 Temperature Pressure (bar) Constr. rmsd 2.99313e+02 2.37813e-01 1.96652e-04 DD step 16757499 load imb.: force 18.5% Step Time Lambda 16757500 335150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00696e+03 1.22864e+04 3.00758e+01 7.05860e+01 -9.08950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44714e+04 -1.52092e+04 -1.25182e+05 3.14926e+04 -9.36891e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 -2.19397e+01 1.94582e-04 DD step 16757999 load imb.: force 20.8% Step Time Lambda 16758000 335160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09392e+03 1.22232e+04 3.03538e+01 5.51254e+01 -9.14836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47199e+04 -1.52351e+04 -1.26036e+05 3.12927e+04 -9.47434e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 -4.41313e+00 1.89541e-04 DD step 16758499 load imb.: force 20.1% Step Time Lambda 16758500 335170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98800e+03 1.23904e+04 2.12759e+01 5.86276e+01 -9.08784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48697e+04 -1.51397e+04 -1.25430e+05 3.17261e+04 -9.37034e+04 Temperature Pressure (bar) Constr. rmsd 3.03476e+02 -1.05253e+01 2.03609e-04 DD step 16758999 load imb.: force 21.6% Step Time Lambda 16759000 335180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99789e+03 1.22515e+04 2.69519e+01 5.36340e+01 -9.12202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40093e+04 -1.50767e+04 -1.24976e+05 3.13267e+04 -9.36496e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 -1.80207e+01 2.04354e-04 DD step 16759499 load imb.: force 21.2% Step Time Lambda 16759500 335190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98895e+03 1.24285e+04 2.56595e+01 8.60690e+01 -9.10927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56263e+04 -1.52858e+04 -1.26476e+05 3.13606e+04 -9.51150e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 4.58571e+01 1.87250e-04 DD step 16759999 load imb.: force 19.6% Step Time Lambda 16760000 335200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11039e+03 1.22861e+04 2.05167e+01 6.36621e+01 -9.09780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53816e+04 -1.53229e+04 -1.26202e+05 3.13084e+04 -9.48934e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 -3.46899e+01 1.97610e-04 DD step 16760499 load imb.: force 18.8% Step Time Lambda 16760500 335210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21514e+03 1.22250e+04 2.20544e+01 4.97093e+01 -9.12325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47628e+04 -1.52815e+04 -1.25765e+05 3.13929e+04 -9.43720e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 -4.07591e+01 1.88604e-04 DD step 16760999 load imb.: force 18.8% Step Time Lambda 16761000 335220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92653e+03 1.22755e+04 3.48495e+01 5.76761e+01 -9.11531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49067e+04 -1.53203e+04 -1.26086e+05 3.14948e+04 -9.45907e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 5.68257e+01 1.99158e-04 DD step 16761499 load imb.: force 21.0% Step Time Lambda 16761500 335230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07326e+03 1.23263e+04 2.68439e+01 5.42440e+01 -9.17777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50395e+04 -1.53590e+04 -1.26696e+05 3.14045e+04 -9.52910e+04 Temperature Pressure (bar) Constr. rmsd 3.00400e+02 5.70737e+01 1.91313e-04 DD step 16761999 load imb.: force 21.5% Step Time Lambda 16762000 335240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00579e+03 1.21404e+04 1.84004e+01 5.82657e+01 -9.13036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43988e+04 -1.52932e+04 -1.25773e+05 3.16140e+04 -9.41588e+04 Temperature Pressure (bar) Constr. rmsd 3.02404e+02 1.01147e+02 1.99088e-04 DD step 16762499 load imb.: force 19.4% Step Time Lambda 16762500 335250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07196e+03 1.22748e+04 1.17291e+01 6.04303e+01 -9.11355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48610e+04 -1.52708e+04 -1.25848e+05 3.17467e+04 -9.41016e+04 Temperature Pressure (bar) Constr. rmsd 3.03673e+02 -3.29741e+01 2.01234e-04 DD step 16762999 load imb.: force 17.4% Step Time Lambda 16763000 335260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05832e+03 1.23013e+04 2.50405e+01 4.97385e+01 -9.10326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48461e+04 -1.53973e+04 -1.25842e+05 3.14807e+04 -9.43610e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 9.35670e+00 1.89597e-04 DD step 16763499 load imb.: force 19.0% Step Time Lambda 16763500 335270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12395e+03 1.21444e+04 1.98764e+01 4.87489e+01 -9.15146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41404e+04 -1.51236e+04 -1.25442e+05 3.16379e+04 -9.38038e+04 Temperature Pressure (bar) Constr. rmsd 3.02632e+02 9.23838e-01 1.98182e-04 DD step 16763999 load imb.: force 19.3% Step Time Lambda 16764000 335280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14090e+03 1.21040e+04 3.94945e+01 5.56972e+01 -9.05307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47853e+04 -1.52953e+04 -1.25271e+05 3.13084e+04 -9.39628e+04 Temperature Pressure (bar) Constr. rmsd 2.99480e+02 3.09642e+00 1.80337e-04 DD step 16764499 load imb.: force 17.1% Step Time Lambda 16764500 335290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04135e+03 1.22801e+04 3.71675e+01 7.69168e+01 -9.09724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50047e+04 -1.53898e+04 -1.25931e+05 3.13745e+04 -9.45568e+04 Temperature Pressure (bar) Constr. rmsd 3.00112e+02 1.12909e+01 1.92638e-04 DD step 16764999 load imb.: force 18.9% Step Time Lambda 16765000 335300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00325e+03 1.21313e+04 1.10471e+01 3.86276e+01 -9.18098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44362e+04 -1.51987e+04 -1.26260e+05 3.15789e+04 -9.46815e+04 Temperature Pressure (bar) Constr. rmsd 3.02068e+02 -2.92687e+00 2.02368e-04 DD step 16765499 load imb.: force 19.8% Step Time Lambda 16765500 335310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86305e+03 1.22297e+04 3.22917e+01 4.79715e+01 -9.08302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52793e+04 -1.52834e+04 -1.26220e+05 3.16408e+04 -9.45792e+04 Temperature Pressure (bar) Constr. rmsd 3.02659e+02 3.54679e+01 2.09471e-04 DD step 16765999 load imb.: force 19.3% Step Time Lambda 16766000 335320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92955e+03 1.24454e+04 2.76664e+01 5.82197e+01 -9.12635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47444e+04 -1.53958e+04 -1.25943e+05 3.14423e+04 -9.45006e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 -3.29647e+01 1.96537e-04 DD step 16766499 load imb.: force 16.9% Step Time Lambda 16766500 335330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13161e+03 1.23989e+04 3.39795e+01 5.39276e+01 -9.12155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50131e+04 -1.53228e+04 -1.25933e+05 3.16880e+04 -9.42449e+04 Temperature Pressure (bar) Constr. rmsd 3.03111e+02 2.45747e+01 1.91789e-04 DD step 16766999 load imb.: force 19.7% Step Time Lambda 16767000 335340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05573e+03 1.23255e+04 3.51960e+01 4.74001e+01 -9.09457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47281e+04 -1.52259e+04 -1.25436e+05 3.15780e+04 -9.38578e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 6.52822e+00 1.95004e-04 DD step 16767499 load imb.: force 17.9% Step Time Lambda 16767500 335350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03738e+03 1.22821e+04 3.89906e+01 6.87896e+01 -9.04676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51200e+04 -1.53563e+04 -1.25517e+05 3.12683e+04 -9.42483e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 -6.66877e+01 1.92912e-04 DD step 16767999 load imb.: force 16.2% Step Time Lambda 16768000 335360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13908e+03 1.22988e+04 3.18552e+01 6.99092e+01 -9.14569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53631e+04 -1.51421e+04 -1.26422e+05 3.12242e+04 -9.51982e+04 Temperature Pressure (bar) Constr. rmsd 2.98675e+02 1.09339e+02 2.02504e-04 DD step 16768499 load imb.: force 18.5% Step Time Lambda 16768500 335370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13156e+03 1.21964e+04 2.75601e+01 4.83930e+01 -9.07103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52263e+04 -1.52307e+04 -1.25763e+05 3.12846e+04 -9.44788e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 1.91524e+01 1.91436e-04 DD step 16768999 load imb.: force 22.6% Step Time Lambda 16769000 335380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25834e+03 1.20365e+04 3.70680e+01 5.39240e+01 -9.11619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45702e+04 -1.51785e+04 -1.25525e+05 3.14303e+04 -9.40944e+04 Temperature Pressure (bar) Constr. rmsd 3.00646e+02 1.79092e+01 1.95157e-04 DD step 16769499 load imb.: force 21.8% Step Time Lambda 16769500 335390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12292e+03 1.20099e+04 2.56765e+01 3.30890e+01 -9.08855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41955e+04 -1.52560e+04 -1.25145e+05 3.13968e+04 -9.37486e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 1.99055e+01 2.04526e-04 DD step 16769999 load imb.: force 20.1% Step Time Lambda 16770000 335400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01653e+03 1.22143e+04 2.28849e+01 9.17775e+01 -9.06622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52068e+04 -1.53200e+04 -1.25844e+05 3.14442e+04 -9.43994e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 7.77825e+01 1.92141e-04 DD step 16770499 load imb.: force 18.4% Step Time Lambda 16770500 335410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08311e+03 1.23275e+04 2.35192e+01 5.11498e+01 -9.09853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50621e+04 -1.51154e+04 -1.25677e+05 3.12088e+04 -9.44687e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 -5.52782e+01 1.97003e-04 DD step 16770999 load imb.: force 17.5% Step Time Lambda 16771000 335420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08067e+03 1.23293e+04 2.90956e+01 6.83665e+01 -9.14824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43712e+04 -1.52811e+04 -1.25627e+05 3.11783e+04 -9.44491e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 -7.99243e+01 1.97108e-04 DD step 16771499 load imb.: force 17.6% Step Time Lambda 16771500 335430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95249e+03 1.23423e+04 2.55863e+01 7.55495e+01 -9.07303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53916e+04 -1.53481e+04 -1.26074e+05 3.14574e+04 -9.46166e+04 Temperature Pressure (bar) Constr. rmsd 3.00906e+02 1.62133e+01 1.93856e-04 DD step 16771999 load imb.: force 22.0% Step Time Lambda 16772000 335440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17588e+03 1.21016e+04 2.35520e+01 6.33501e+01 -9.15292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47831e+04 -1.51376e+04 -1.26086e+05 3.12165e+04 -9.48690e+04 Temperature Pressure (bar) Constr. rmsd 2.98601e+02 7.39720e+01 1.89531e-04 DD step 16772499 load imb.: force 20.0% Step Time Lambda 16772500 335450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15243e+03 1.18893e+04 2.69744e+01 7.40714e+01 -9.12149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44376e+04 -1.50779e+04 -1.25588e+05 3.10855e+04 -9.45021e+04 Temperature Pressure (bar) Constr. rmsd 2.97348e+02 9.04490e+01 1.85047e-04 DD step 16772999 load imb.: force 19.5% Step Time Lambda 16773000 335460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90523e+03 1.23623e+04 2.93353e+01 4.83201e+01 -9.11856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48344e+04 -1.51477e+04 -1.25822e+05 3.16868e+04 -9.41356e+04 Temperature Pressure (bar) Constr. rmsd 3.03100e+02 -4.81307e+01 1.97954e-04 DD step 16773499 load imb.: force 18.0% Step Time Lambda 16773500 335470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15558e+03 1.23143e+04 3.58686e+01 5.12802e+01 -9.14189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50688e+04 -1.52935e+04 -1.26224e+05 3.14420e+04 -9.47821e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 2.95522e+01 1.93388e-04 DD step 16773999 load imb.: force 19.4% Step Time Lambda 16774000 335480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29339e+03 1.23188e+04 3.52208e+01 6.21190e+01 -9.11242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52450e+04 -1.53796e+04 -1.26039e+05 3.14928e+04 -9.45465e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 9.54501e+00 1.92284e-04 DD step 16774499 load imb.: force 21.7% Step Time Lambda 16774500 335490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06705e+03 1.24993e+04 4.00379e+01 5.54236e+01 -9.10695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54826e+04 -1.54157e+04 -1.26306e+05 3.14436e+04 -9.48625e+04 Temperature Pressure (bar) Constr. rmsd 3.00774e+02 9.67405e+00 2.03523e-04 DD step 16774999 load imb.: force 22.3% Step Time Lambda 16775000 335500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99989e+03 1.24966e+04 2.98340e+01 6.98907e+01 -9.13097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54075e+04 -1.53401e+04 -1.26461e+05 3.12386e+04 -9.52225e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 -8.92092e+01 2.16860e-04 DD step 16775499 load imb.: force 20.1% Step Time Lambda 16775500 335510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16294e+03 1.21001e+04 2.82327e+01 5.21302e+01 -9.12036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43371e+04 -1.51986e+04 -1.25396e+05 3.12162e+04 -9.41798e+04 Temperature Pressure (bar) Constr. rmsd 2.98598e+02 -3.36880e+00 2.02909e-04 DD step 16775999 load imb.: force 19.1% Step Time Lambda 16776000 335520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17782e+03 1.21474e+04 3.37263e+01 5.03676e+01 -9.12759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44183e+04 -1.52117e+04 -1.25497e+05 3.16280e+04 -9.38686e+04 Temperature Pressure (bar) Constr. rmsd 3.02537e+02 2.55328e+01 2.01266e-04 DD step 16776499 load imb.: force 20.8% Step Time Lambda 16776500 335530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23028e+03 1.25070e+04 2.39881e+01 5.40365e+01 -9.14216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50906e+04 -1.53092e+04 -1.26006e+05 3.16217e+04 -9.43844e+04 Temperature Pressure (bar) Constr. rmsd 3.02477e+02 6.40872e+01 1.87942e-04 DD step 16776999 load imb.: force 19.7% Step Time Lambda 16777000 335540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23499e+03 1.23384e+04 2.37069e+01 7.01445e+01 -9.12394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49518e+04 -1.53114e+04 -1.25835e+05 3.13701e+04 -9.44652e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 -5.24315e+01 1.92674e-04 DD step 16777499 load imb.: force 17.7% Step Time Lambda 16777500 335550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10098e+03 1.23798e+04 2.96008e+01 6.28819e+01 -9.10276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51363e+04 -1.52864e+04 -1.25877e+05 3.14252e+04 -9.44518e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 3.05828e+01 1.99176e-04 DD step 16777999 load imb.: force 18.5% Step Time Lambda 16778000 335560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10804e+03 1.23006e+04 2.10704e+01 5.00911e+01 -9.13395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41178e+04 -1.51679e+04 -1.25145e+05 3.16150e+04 -9.35304e+04 Temperature Pressure (bar) Constr. rmsd 3.02413e+02 -4.99168e+01 2.04213e-04 DD step 16778499 load imb.: force 18.5% Step Time Lambda 16778500 335570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05012e+03 1.20249e+04 2.65713e+01 5.62170e+01 -9.12325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39403e+04 -1.51141e+04 -1.25129e+05 3.11923e+04 -9.39369e+04 Temperature Pressure (bar) Constr. rmsd 2.98370e+02 5.64591e+01 1.95277e-04 DD step 16778999 load imb.: force 18.8% Step Time Lambda 16779000 335580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00451e+03 1.25008e+04 2.35662e+01 6.50783e+01 -9.11693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48700e+04 -1.53535e+04 -1.25799e+05 3.13464e+04 -9.44523e+04 Temperature Pressure (bar) Constr. rmsd 2.99844e+02 -3.94656e+01 2.09129e-04 DD step 16779499 load imb.: force 20.8% Step Time Lambda 16779500 335590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92749e+03 1.25751e+04 1.87780e+01 3.38895e+01 -9.14174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47140e+04 -1.53895e+04 -1.25965e+05 3.15002e+04 -9.44653e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 -6.72771e+00 1.99569e-04 DD step 16779999 load imb.: force 21.7% Step Time Lambda 16780000 335600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12523e+03 1.22904e+04 3.71849e+01 7.66059e+01 -9.08820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47177e+04 -1.53593e+04 -1.25430e+05 3.12417e+04 -9.41879e+04 Temperature Pressure (bar) Constr. rmsd 2.98842e+02 7.30655e+01 1.96606e-04 DD step 16780499 load imb.: force 18.6% Step Time Lambda 16780500 335610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99697e+03 1.23888e+04 2.91202e+01 6.18823e+01 -9.10578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44510e+04 -1.52538e+04 -1.25286e+05 3.13913e+04 -9.38944e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 -5.10616e+01 1.96685e-04 DD step 16780999 load imb.: force 19.0% Step Time Lambda 16781000 335620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91182e+03 1.23568e+04 3.54259e+01 8.20643e+01 -9.07200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46377e+04 -1.51913e+04 -1.25163e+05 3.17515e+04 -9.34113e+04 Temperature Pressure (bar) Constr. rmsd 3.03719e+02 6.90860e+01 1.99698e-04 DD step 16781499 load imb.: force 18.9% Step Time Lambda 16781500 335630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32542e+03 1.25279e+04 3.64008e+01 9.85951e+01 -9.15199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54363e+04 -1.53387e+04 -1.26307e+05 3.12000e+04 -9.51066e+04 Temperature Pressure (bar) Constr. rmsd 2.98443e+02 5.80430e+01 1.94810e-04 DD step 16781999 load imb.: force 21.7% Step Time Lambda 16782000 335640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00901e+03 1.22285e+04 2.33165e+01 5.41293e+01 -9.10520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47730e+04 -1.52074e+04 -1.25717e+05 3.18695e+04 -9.38478e+04 Temperature Pressure (bar) Constr. rmsd 3.04848e+02 6.67355e+01 1.97226e-04 DD step 16782499 load imb.: force 21.1% Step Time Lambda 16782500 335650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00533e+03 1.22201e+04 3.18815e+01 9.84866e+01 -9.11596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48288e+04 -1.52967e+04 -1.25929e+05 3.12365e+04 -9.46928e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 -4.20980e+01 1.91352e-04 DD step 16782999 load imb.: force 24.8% Step Time Lambda 16783000 335660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84142e+03 1.25062e+04 2.98680e+01 5.78916e+01 -9.11126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51849e+04 -1.53134e+04 -1.26175e+05 3.14623e+04 -9.47132e+04 Temperature Pressure (bar) Constr. rmsd 3.00952e+02 -3.89543e+01 1.99183e-04 DD step 16783499 load imb.: force 17.8% Step Time Lambda 16783500 335670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13533e+03 1.22408e+04 2.47069e+01 7.73859e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50509e+04 -1.53168e+04 -1.26047e+05 3.10840e+04 -9.49631e+04 Temperature Pressure (bar) Constr. rmsd 2.97334e+02 -3.73845e+01 1.93779e-04 DD step 16783999 load imb.: force 19.8% Step Time Lambda 16784000 335680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10548e+03 1.22537e+04 1.90406e+01 6.16576e+01 -9.09220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50138e+04 -1.53224e+04 -1.25818e+05 3.11337e+04 -9.46846e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 -1.73907e+01 1.88659e-04 DD step 16784499 load imb.: force 21.6% Step Time Lambda 16784500 335690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07719e+03 1.23396e+04 3.32023e+01 7.31112e+01 -9.10932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55973e+04 -1.53247e+04 -1.26492e+05 3.16934e+04 -9.47986e+04 Temperature Pressure (bar) Constr. rmsd 3.03163e+02 -1.87745e+01 1.91585e-04 DD step 16784999 load imb.: force 20.1% Step Time Lambda 16785000 335700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08567e+03 1.24713e+04 4.07911e+01 5.91238e+01 -9.09425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53365e+04 -1.54140e+04 -1.26036e+05 3.19680e+04 -9.40681e+04 Temperature Pressure (bar) Constr. rmsd 3.05789e+02 5.35679e+01 2.06427e-04 DD step 16785499 load imb.: force 18.5% Step Time Lambda 16785500 335710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02829e+03 1.21974e+04 1.56706e+01 4.85591e+01 -9.13669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48419e+04 -1.51228e+04 -1.26042e+05 3.15515e+04 -9.44902e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 -3.89406e+01 2.04050e-04 DD step 16785999 load imb.: force 20.9% Step Time Lambda 16786000 335720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16226e+03 1.21810e+04 2.91484e+01 5.26304e+01 -9.17094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45389e+04 -1.52205e+04 -1.26044e+05 3.11766e+04 -9.48672e+04 Temperature Pressure (bar) Constr. rmsd 2.98219e+02 -4.66994e+01 1.95222e-04 DD step 16786499 load imb.: force 18.9% Step Time Lambda 16786500 335730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01915e+03 1.22063e+04 2.33696e+01 5.41336e+01 -9.02923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51342e+04 -1.52080e+04 -1.25332e+05 3.09720e+04 -9.43597e+04 Temperature Pressure (bar) Constr. rmsd 2.96262e+02 -8.29093e-01 2.00576e-04 DD step 16786999 load imb.: force 20.8% Step Time Lambda 16787000 335740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99979e+03 1.22785e+04 1.70745e+01 7.61329e+01 -9.11054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43245e+04 -1.52505e+04 -1.25309e+05 3.17308e+04 -9.35781e+04 Temperature Pressure (bar) Constr. rmsd 3.03521e+02 4.87029e+01 1.93342e-04 DD step 16787499 load imb.: force 20.8% Step Time Lambda 16787500 335750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16373e+03 1.22737e+04 3.02845e+01 6.60592e+01 -9.11878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40948e+04 -1.53224e+04 -1.25071e+05 3.15147e+04 -9.35565e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 -9.74191e+01 1.99963e-04 DD step 16787999 load imb.: force 18.4% Step Time Lambda 16788000 335760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00916e+03 1.21466e+04 3.96371e+01 6.66720e+01 -9.08214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45739e+04 -1.52893e+04 -1.25423e+05 3.14688e+04 -9.39538e+04 Temperature Pressure (bar) Constr. rmsd 3.01015e+02 1.00599e+02 2.16488e-04 DD step 16788499 load imb.: force 19.8% Step Time Lambda 16788500 335770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14433e+03 1.23906e+04 3.23549e+01 6.25187e+01 -9.10847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48611e+04 -1.52896e+04 -1.25606e+05 3.11434e+04 -9.44621e+04 Temperature Pressure (bar) Constr. rmsd 2.97902e+02 5.46939e+01 1.95644e-04 DD step 16788999 load imb.: force 18.4% Step Time Lambda 16789000 335780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14793e+03 1.25413e+04 2.16566e+01 5.00215e+01 -9.06955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55681e+04 -1.54296e+04 -1.25932e+05 3.08506e+04 -9.50817e+04 Temperature Pressure (bar) Constr. rmsd 2.95101e+02 -2.00133e+01 2.01365e-04 DD step 16789499 load imb.: force 18.9% Step Time Lambda 16789500 335790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16430e+03 1.22995e+04 3.95525e+01 7.99161e+01 -9.09727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50443e+04 -1.53630e+04 -1.25797e+05 3.14447e+04 -9.43520e+04 Temperature Pressure (bar) Constr. rmsd 3.00784e+02 -4.05674e+01 1.94381e-04 DD step 16789999 load imb.: force 21.2% Step Time Lambda 16790000 335800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14119e+03 1.23955e+04 2.06598e+01 8.17854e+01 -9.05879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52916e+04 -1.53611e+04 -1.25601e+05 3.13841e+04 -9.42174e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 1.55788e+02 1.97126e-04 DD step 16790499 load imb.: force 19.3% Step Time Lambda 16790500 335810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04704e+03 1.22210e+04 2.30119e+01 5.64387e+01 -9.07956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46594e+04 -1.52432e+04 -1.25351e+05 3.15718e+04 -9.37790e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 -5.01262e+01 1.98353e-04 DD step 16790999 load imb.: force 20.2% Step Time Lambda 16791000 335820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04322e+03 1.22978e+04 2.19268e+01 7.00440e+01 -9.05250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49532e+04 -1.52674e+04 -1.25312e+05 3.17484e+04 -9.35640e+04 Temperature Pressure (bar) Constr. rmsd 3.03689e+02 5.83216e+01 1.88085e-04 DD step 16791499 load imb.: force 17.7% Step Time Lambda 16791500 335830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92246e+03 1.20941e+04 3.46422e+01 1.00426e+02 -9.05759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45378e+04 -1.51232e+04 -1.25085e+05 3.16268e+04 -9.34585e+04 Temperature Pressure (bar) Constr. rmsd 3.02526e+02 -2.11309e+01 1.88314e-04 DD step 16791999 load imb.: force 18.4% Step Time Lambda 16792000 335840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02252e+03 1.22448e+04 3.52905e+01 5.89300e+01 -9.08513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48736e+04 -1.53315e+04 -1.25695e+05 3.17586e+04 -9.39362e+04 Temperature Pressure (bar) Constr. rmsd 3.03786e+02 2.25104e+01 2.02940e-04 DD step 16792499 load imb.: force 20.0% Step Time Lambda 16792500 335850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12803e+03 1.24560e+04 1.88974e+01 7.87228e+01 -9.10132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46479e+04 -1.52707e+04 -1.25250e+05 3.13295e+04 -9.39205e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 2.17948e+01 2.02360e-04 DD step 16792999 load imb.: force 20.6% Step Time Lambda 16793000 335860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02064e+03 1.22635e+04 3.90020e+01 4.25840e+01 -9.14443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46086e+04 -1.52528e+04 -1.25940e+05 3.14785e+04 -9.44614e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 5.37376e+01 2.08679e-04 DD step 16793499 load imb.: force 18.0% Step Time Lambda 16793500 335870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09067e+03 1.23811e+04 3.60059e+01 8.73714e+01 -9.08600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50308e+04 -1.53281e+04 -1.25624e+05 3.17160e+04 -9.39078e+04 Temperature Pressure (bar) Constr. rmsd 3.03379e+02 4.71326e+01 2.03590e-04 DD step 16793999 load imb.: force 21.4% Step Time Lambda 16794000 335880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94660e+03 1.22149e+04 3.81473e+01 5.52822e+01 -9.05457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50088e+04 -1.51862e+04 -1.25486e+05 3.13897e+04 -9.40960e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 1.10692e+02 1.87503e-04 DD step 16794499 load imb.: force 20.8% Step Time Lambda 16794500 335890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24732e+03 1.21360e+04 4.21876e+01 7.81218e+01 -9.13007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46586e+04 -1.52446e+04 -1.25700e+05 3.18701e+04 -9.38301e+04 Temperature Pressure (bar) Constr. rmsd 3.04853e+02 7.57697e+01 2.02153e-04 DD step 16794999 load imb.: force 21.3% Step Time Lambda 16795000 335900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07470e+03 1.22901e+04 4.45947e+01 5.26054e+01 -9.06415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45811e+04 -1.52632e+04 -1.25024e+05 3.19625e+04 -9.30612e+04 Temperature Pressure (bar) Constr. rmsd 3.05737e+02 7.16221e+01 2.01676e-04 DD step 16795499 load imb.: force 18.6% Step Time Lambda 16795500 335910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91245e+03 1.24449e+04 2.58873e+01 4.40012e+01 -9.11505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48770e+04 -1.53660e+04 -1.25966e+05 3.12552e+04 -9.47111e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 -4.15566e+00 1.92392e-04 DD step 16795999 load imb.: force 18.9% Step Time Lambda 16796000 335920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02150e+03 1.21932e+04 2.69752e+01 5.92846e+01 -9.14761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44037e+04 -1.52913e+04 -1.25870e+05 3.16756e+04 -9.41947e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 -3.17720e+00 2.01208e-04 DD step 16796499 load imb.: force 19.9% Step Time Lambda 16796500 335930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04590e+03 1.22439e+04 2.92069e+01 5.34619e+01 -9.11494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46537e+04 -1.53461e+04 -1.25777e+05 3.13253e+04 -9.44514e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 -7.03223e+01 1.95352e-04 DD step 16796999 load imb.: force 21.0% Step Time Lambda 16797000 335940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88388e+03 1.22408e+04 4.00039e+01 5.19610e+01 -9.09479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50362e+04 -1.52183e+04 -1.25986e+05 3.13352e+04 -9.46507e+04 Temperature Pressure (bar) Constr. rmsd 2.99737e+02 2.59831e+01 1.87214e-04 DD step 16797499 load imb.: force 19.8% Step Time Lambda 16797500 335950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09275e+03 1.25117e+04 1.97732e+01 6.94909e+01 -9.09850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50152e+04 -1.53798e+04 -1.25686e+05 3.17344e+04 -9.39518e+04 Temperature Pressure (bar) Constr. rmsd 3.03555e+02 -6.43796e+00 1.97892e-04 DD step 16797999 load imb.: force 19.9% Step Time Lambda 16798000 335960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22818e+03 1.21268e+04 2.74020e+01 8.92075e+01 -9.13341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49779e+04 -1.52592e+04 -1.26100e+05 3.12493e+04 -9.48503e+04 Temperature Pressure (bar) Constr. rmsd 2.98915e+02 1.24401e+01 1.95781e-04 DD step 16798499 load imb.: force 18.7% Step Time Lambda 16798500 335970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98101e+03 1.20193e+04 3.19082e+01 6.07648e+01 -9.10308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42682e+04 -1.51405e+04 -1.25347e+05 3.14474e+04 -9.38992e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 8.36201e+01 1.81896e-04 DD step 16798999 load imb.: force 24.2% Step Time Lambda 16799000 335980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18518e+03 1.22156e+04 2.81256e+01 7.08383e+01 -9.05771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45814e+04 -1.51684e+04 -1.24827e+05 3.16743e+04 -9.31529e+04 Temperature Pressure (bar) Constr. rmsd 3.02980e+02 6.86856e+01 2.08121e-04 DD step 16799499 load imb.: force 19.9% Step Time Lambda 16799500 335990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14298e+03 1.22287e+04 2.13611e+01 9.00638e+01 -9.10878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44425e+04 -1.53352e+04 -1.25382e+05 3.14552e+04 -9.39271e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 -2.27342e+01 1.99888e-04 DD step 16799999 load imb.: force 17.0% Step Time Lambda 16800000 336000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09562e+03 1.20999e+04 2.84483e+01 5.33801e+01 -9.06757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51896e+04 -1.52213e+04 -1.25809e+05 3.12437e+04 -9.45656e+04 Temperature Pressure (bar) Constr. rmsd 2.98861e+02 5.45120e+01 2.03981e-04 DD step 16800499 load imb.: force 20.2% Step Time Lambda 16800500 336010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08404e+03 1.23735e+04 2.01457e+01 5.85846e+01 -9.14073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51198e+04 -1.52016e+04 -1.26192e+05 3.15496e+04 -9.46427e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 7.78685e+01 1.91995e-04 DD step 16800999 load imb.: force 22.6% Step Time Lambda 16801000 336020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16609e+03 1.21820e+04 3.55518e+01 5.36037e+01 -9.15885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46407e+04 -1.52736e+04 -1.26066e+05 3.18070e+04 -9.42587e+04 Temperature Pressure (bar) Constr. rmsd 3.04250e+02 -2.60178e+01 1.95588e-04 DD step 16801499 load imb.: force 18.0% Step Time Lambda 16801500 336030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02542e+03 1.23915e+04 3.49860e+01 6.59759e+01 -9.10071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49922e+04 -1.52717e+04 -1.25753e+05 3.16935e+04 -9.40595e+04 Temperature Pressure (bar) Constr. rmsd 3.03164e+02 -7.61499e+00 1.91027e-04 DD step 16801999 load imb.: force 24.4% Step Time Lambda 16802000 336040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15876e+03 1.22274e+04 3.11459e+01 5.96236e+01 -9.11360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41904e+04 -1.51773e+04 -1.25027e+05 3.15033e+04 -9.35235e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 -5.63273e+01 2.03873e-04 DD step 16802499 load imb.: force 23.8% Step Time Lambda 16802500 336050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02318e+03 1.22609e+04 2.62977e+01 4.87505e+01 -9.09865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48214e+04 -1.53624e+04 -1.25811e+05 3.12278e+04 -9.45834e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 8.30846e+01 1.87375e-04 DD step 16802999 load imb.: force 22.1% Step Time Lambda 16803000 336060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08303e+03 1.21090e+04 3.03856e+01 6.80299e+01 -9.13173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37107e+04 -1.52147e+04 -1.24952e+05 3.16982e+04 -9.32542e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 -2.65125e+01 1.94401e-04 DD step 16803499 load imb.: force 19.3% Step Time Lambda 16803500 336070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03754e+03 1.21978e+04 2.56423e+01 6.12554e+01 -9.18224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42834e+04 -1.52001e+04 -1.25984e+05 3.15156e+04 -9.44681e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 -3.62766e+01 1.91766e-04 DD step 16803999 load imb.: force 22.0% Step Time Lambda 16804000 336080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01492e+03 1.22977e+04 1.85568e+01 5.59453e+01 -8.98808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49981e+04 -1.52135e+04 -1.24705e+05 3.14143e+04 -9.32909e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 7.21372e+01 2.00036e-04 DD step 16804499 load imb.: force 21.9% Step Time Lambda 16804500 336090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18359e+03 1.21118e+04 1.99661e+01 6.81549e+01 -9.14090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39846e+04 -1.53251e+04 -1.25335e+05 3.12495e+04 -9.40856e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 -9.04912e+01 1.92289e-04 DD step 16804999 load imb.: force 19.7% Step Time Lambda 16805000 336100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08590e+03 1.23454e+04 2.74455e+01 6.40013e+01 -9.07839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51103e+04 -1.53711e+04 -1.25743e+05 3.16535e+04 -9.40891e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 1.59353e+01 2.01662e-04 DD step 16805499 load imb.: force 24.5% Step Time Lambda 16805500 336110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14692e+03 1.24666e+04 2.60311e+01 7.85837e+01 -9.12816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43384e+04 -1.52795e+04 -1.25181e+05 3.15943e+04 -9.35871e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 -8.07955e+01 1.94547e-04 DD step 16805999 load imb.: force 21.5% Step Time Lambda 16806000 336120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14243e+03 1.23446e+04 3.50607e+01 5.90166e+01 -9.11406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51479e+04 -1.52199e+04 -1.25927e+05 3.21124e+04 -9.38149e+04 Temperature Pressure (bar) Constr. rmsd 3.07170e+02 2.15606e+01 2.08926e-04 DD step 16806499 load imb.: force 19.2% Step Time Lambda 16806500 336130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00769e+03 1.22409e+04 3.37108e+01 6.11788e+01 -9.09188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44964e+04 -1.51677e+04 -1.25239e+05 3.16724e+04 -9.35671e+04 Temperature Pressure (bar) Constr. rmsd 3.02962e+02 4.87730e+01 2.11550e-04 DD step 16806999 load imb.: force 18.2% Step Time Lambda 16807000 336140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08410e+03 1.22577e+04 2.70746e+01 9.41356e+01 -9.10935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51720e+04 -1.52734e+04 -1.26076e+05 3.15838e+04 -9.44920e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 6.87868e+01 1.89120e-04 DD step 16807499 load imb.: force 19.4% Step Time Lambda 16807500 336150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24989e+03 1.23132e+04 1.52270e+01 6.65040e+01 -9.11708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49767e+04 -1.54199e+04 -1.25923e+05 3.13852e+04 -9.45373e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 2.47946e+01 2.01949e-04 DD step 16807999 load imb.: force 19.4% Step Time Lambda 16808000 336160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25446e+03 1.21447e+04 3.60244e+01 5.62923e+01 -9.04879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45385e+04 -1.54022e+04 -1.24937e+05 3.12109e+04 -9.37262e+04 Temperature Pressure (bar) Constr. rmsd 2.98547e+02 8.75865e+00 2.00525e-04 DD step 16808499 load imb.: force 20.3% Step Time Lambda 16808500 336170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81753e+03 1.21651e+04 3.81157e+01 7.53380e+01 -9.11861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42645e+04 -1.51429e+04 -1.25497e+05 3.12390e+04 -9.42585e+04 Temperature Pressure (bar) Constr. rmsd 2.98816e+02 3.11246e+01 1.92572e-04 DD step 16808999 load imb.: force 18.8% Step Time Lambda 16809000 336180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05727e+03 1.21058e+04 2.70171e+01 5.57770e+01 -9.13664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43587e+04 -1.52571e+04 -1.25736e+05 3.11065e+04 -9.46298e+04 Temperature Pressure (bar) Constr. rmsd 2.97549e+02 -3.18837e+01 1.93117e-04 DD step 16809499 load imb.: force 19.5% Step Time Lambda 16809500 336190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03500e+03 1.23781e+04 2.27698e+01 4.90881e+01 -9.11850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48296e+04 -1.52876e+04 -1.25817e+05 3.06834e+04 -9.51337e+04 Temperature Pressure (bar) Constr. rmsd 2.93502e+02 -1.58137e+02 1.93765e-04 DD step 16809999 load imb.: force 21.1% Step Time Lambda 16810000 336200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10214e+03 1.22911e+04 1.82010e+01 6.20594e+01 -9.10273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46686e+04 -1.52676e+04 -1.25490e+05 3.13568e+04 -9.41333e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 4.80012e+01 1.98774e-04 DD step 16810499 load imb.: force 18.3% Step Time Lambda 16810500 336210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06133e+03 1.22317e+04 2.57055e+01 5.83142e+01 -9.06999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49946e+04 -1.51704e+04 -1.25488e+05 3.13913e+04 -9.40965e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 6.90788e+01 2.00836e-04 DD step 16810999 load imb.: force 20.8% Step Time Lambda 16811000 336220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89257e+03 1.23778e+04 2.24747e+01 8.37936e+01 -9.10925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46713e+04 -1.52784e+04 -1.25666e+05 3.13874e+04 -9.42782e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 -1.75518e+01 1.97338e-04 DD step 16811499 load imb.: force 20.8% Step Time Lambda 16811500 336230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05861e+03 1.24447e+04 2.34487e+01 5.95205e+01 -9.08888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51604e+04 -1.53674e+04 -1.25830e+05 3.12927e+04 -9.45377e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 -3.00945e+01 1.93631e-04 DD step 16811999 load imb.: force 17.9% Step Time Lambda 16812000 336240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87688e+03 1.21100e+04 3.28452e+01 9.05183e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50588e+04 -1.51740e+04 -1.26180e+05 3.14658e+04 -9.47142e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 4.99556e+01 1.95950e-04 DD step 16812499 load imb.: force 22.1% Step Time Lambda 16812500 336250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14900e+03 1.23023e+04 3.45387e+01 8.92188e+01 -9.13599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43304e+04 -1.51739e+04 -1.25289e+05 3.09666e+04 -9.43225e+04 Temperature Pressure (bar) Constr. rmsd 2.96211e+02 4.15034e+01 1.90127e-04 DD step 16812999 load imb.: force 23.0% Step Time Lambda 16813000 336260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15791e+03 1.21940e+04 2.24278e+01 6.28004e+01 -9.05280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43949e+04 -1.53185e+04 -1.24804e+05 3.09770e+04 -9.38271e+04 Temperature Pressure (bar) Constr. rmsd 2.96310e+02 -6.54218e+01 1.98057e-04 DD step 16813499 load imb.: force 16.1% Step Time Lambda 16813500 336270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18883e+03 1.23603e+04 3.86655e+01 6.18612e+01 -9.09415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49469e+04 -1.52776e+04 -1.25516e+05 3.14513e+04 -9.40650e+04 Temperature Pressure (bar) Constr. rmsd 3.00847e+02 -1.64223e+01 2.01062e-04 DD step 16813999 load imb.: force 19.8% Step Time Lambda 16814000 336280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15215e+03 1.24127e+04 3.30267e+01 4.90510e+01 -9.09097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50326e+04 -1.53375e+04 -1.25633e+05 3.13752e+04 -9.42576e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 2.00291e+01 1.94840e-04 DD step 16814499 load imb.: force 19.8% Step Time Lambda 16814500 336290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01229e+03 1.21362e+04 2.56629e+01 5.45615e+01 -9.11284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51817e+04 -1.52559e+04 -1.26337e+05 3.15006e+04 -9.48367e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 9.86072e+01 2.04233e-04 DD step 16814999 load imb.: force 20.1% Step Time Lambda 16815000 336300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96530e+03 1.23457e+04 2.65621e+01 5.66754e+01 -9.15977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44130e+04 -1.53131e+04 -1.25929e+05 3.17854e+04 -9.41441e+04 Temperature Pressure (bar) Constr. rmsd 3.04043e+02 7.26890e+00 1.98621e-04 DD step 16815499 load imb.: force 19.9% Step Time Lambda 16815500 336310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14416e+03 1.20818e+04 3.33340e+01 9.21234e+01 -9.10578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45040e+04 -1.52181e+04 -1.25429e+05 3.13762e+04 -9.40523e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 -2.14037e+01 1.80843e-04 DD step 16815999 load imb.: force 22.7% Step Time Lambda 16816000 336320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12816e+03 1.23490e+04 2.02548e+01 6.58431e+01 -9.11882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49294e+04 -1.50795e+04 -1.25634e+05 3.11259e+04 -9.45079e+04 Temperature Pressure (bar) Constr. rmsd 2.97735e+02 1.90651e+01 1.96135e-04 DD step 16816499 load imb.: force 22.4% Step Time Lambda 16816500 336330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98942e+03 1.22385e+04 3.17788e+01 6.64292e+01 -9.10098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.51499e+04 -1.25458e+05 3.12303e+04 -9.42277e+04 Temperature Pressure (bar) Constr. rmsd 2.98733e+02 -1.26245e+01 1.91530e-04 DD step 16816999 load imb.: force 21.1% Step Time Lambda 16817000 336340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94414e+03 1.23979e+04 2.68515e+01 6.12142e+01 -9.10525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50853e+04 -1.52211e+04 -1.25929e+05 3.09061e+04 -9.50226e+04 Temperature Pressure (bar) Constr. rmsd 2.95632e+02 -4.20062e+01 2.01176e-04 DD step 16817499 load imb.: force 16.9% Step Time Lambda 16817500 336350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02602e+03 1.23913e+04 2.12252e+01 7.64714e+01 -9.10450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49344e+04 -1.51753e+04 -1.25640e+05 3.10723e+04 -9.45673e+04 Temperature Pressure (bar) Constr. rmsd 2.97222e+02 -1.24241e+02 1.90910e-04 DD step 16817999 load imb.: force 18.3% Step Time Lambda 16818000 336360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00380e+03 1.22919e+04 3.01521e+01 8.23498e+01 -9.10516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52006e+04 -1.53760e+04 -1.26220e+05 3.11173e+04 -9.51027e+04 Temperature Pressure (bar) Constr. rmsd 2.97652e+02 -2.20944e+01 1.97339e-04 DD step 16818499 load imb.: force 18.3% Step Time Lambda 16818500 336370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09791e+03 1.21771e+04 3.51037e+01 7.60432e+01 -9.14155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51049e+04 -1.53200e+04 -1.26454e+05 3.13724e+04 -9.50819e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 6.95679e+01 1.93952e-04 DD step 16818999 load imb.: force 20.9% Step Time Lambda 16819000 336380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11333e+03 1.21506e+04 3.08462e+01 4.75346e+01 -9.12170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45842e+04 -1.52168e+04 -1.25676e+05 3.19379e+04 -9.37379e+04 Temperature Pressure (bar) Constr. rmsd 3.05501e+02 1.08259e+02 2.01828e-04 DD step 16819499 load imb.: force 17.7% Step Time Lambda 16819500 336390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05118e+03 1.21957e+04 2.96511e+01 6.13443e+01 -9.10612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49824e+04 -1.51970e+04 -1.25903e+05 3.12593e+04 -9.46434e+04 Temperature Pressure (bar) Constr. rmsd 2.99011e+02 6.87915e+01 1.98673e-04 DD step 16819999 load imb.: force 20.1% Step Time Lambda 16820000 336400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24110e+03 1.21467e+04 1.76239e+01 7.40673e+01 -9.10907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44938e+04 -1.52929e+04 -1.25398e+05 3.15926e+04 -9.38053e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 -6.74839e+01 1.88270e-04 DD step 16820499 load imb.: force 22.8% Step Time Lambda 16820500 336410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08054e+03 1.23934e+04 2.72485e+01 8.01069e+01 -9.06438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53435e+04 -1.53327e+04 -1.25739e+05 3.10209e+04 -9.47178e+04 Temperature Pressure (bar) Constr. rmsd 2.96730e+02 3.69587e+01 1.91297e-04 DD step 16820999 load imb.: force 18.9% Step Time Lambda 16821000 336420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26493e+03 1.22490e+04 4.74180e+01 6.55770e+01 -9.08067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52475e+04 -1.53760e+04 -1.25803e+05 3.13859e+04 -9.44174e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 8.41526e+01 1.98465e-04 DD step 16821499 load imb.: force 18.3% Step Time Lambda 16821500 336430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02118e+03 1.22712e+04 3.88946e+01 8.62771e+01 -9.05826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45565e+04 -1.52549e+04 -1.24976e+05 3.11849e+04 -9.37916e+04 Temperature Pressure (bar) Constr. rmsd 2.98299e+02 -1.15163e+01 1.86637e-04 DD step 16821999 load imb.: force 21.7% Step Time Lambda 16822000 336440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01169e+03 1.21657e+04 2.88639e+01 5.68593e+01 -9.12658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44898e+04 -1.51539e+04 -1.25646e+05 3.12019e+04 -9.44446e+04 Temperature Pressure (bar) Constr. rmsd 2.98461e+02 4.51295e+01 2.09070e-04 DD step 16822499 load imb.: force 18.0% Step Time Lambda 16822500 336450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04999e+03 1.21763e+04 5.02578e+01 5.42779e+01 -9.08462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45592e+04 -1.52350e+04 -1.25310e+05 3.15467e+04 -9.37628e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 1.96896e+01 2.01740e-04 DD step 16822999 load imb.: force 16.9% Step Time Lambda 16823000 336460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00582e+03 1.24533e+04 3.33955e+01 7.18413e+01 -9.16515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48711e+04 -1.53560e+04 -1.26314e+05 3.16379e+04 -9.46764e+04 Temperature Pressure (bar) Constr. rmsd 3.02632e+02 -7.40721e+01 2.01116e-04 DD step 16823499 load imb.: force 19.0% Step Time Lambda 16823500 336470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91445e+03 1.22472e+04 3.38391e+01 5.02193e+01 -9.11775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44468e+04 -1.52967e+04 -1.25675e+05 3.17174e+04 -9.39581e+04 Temperature Pressure (bar) Constr. rmsd 3.03392e+02 -6.06208e+00 2.11489e-04 DD step 16823999 load imb.: force 21.3% Step Time Lambda 16824000 336480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91662e+03 1.22979e+04 2.60064e+01 4.85344e+01 -9.12770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45471e+04 -1.52390e+04 -1.25774e+05 3.10679e+04 -9.47062e+04 Temperature Pressure (bar) Constr. rmsd 2.97179e+02 -3.83349e+01 2.00562e-04 DD step 16824499 load imb.: force 20.7% Step Time Lambda 16824500 336490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21287e+03 1.24860e+04 1.38364e+01 6.30675e+01 -9.13540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51550e+04 -1.54469e+04 -1.26180e+05 3.11138e+04 -9.50664e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 3.18401e+01 1.92876e-04 DD step 16824999 load imb.: force 20.9% Step Time Lambda 16825000 336500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14609e+03 1.23773e+04 3.20772e+01 7.16603e+01 -9.09905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48145e+04 -1.52592e+04 -1.25437e+05 3.15285e+04 -9.39086e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 2.82113e+01 2.04514e-04 DD step 16825499 load imb.: force 17.4% Step Time Lambda 16825500 336510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12936e+03 1.22772e+04 2.95947e+01 5.66105e+01 -9.14230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46292e+04 -1.52293e+04 -1.25789e+05 3.17510e+04 -9.40377e+04 Temperature Pressure (bar) Constr. rmsd 3.03713e+02 4.31401e+01 1.88274e-04 DD step 16825999 load imb.: force 18.9% Step Time Lambda 16826000 336520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17781e+03 1.20336e+04 3.00084e+01 8.84059e+01 -9.13106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45509e+04 -1.51765e+04 -1.25708e+05 3.12558e+04 -9.44524e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 -7.07703e+01 1.85127e-04 DD step 16826499 load imb.: force 17.4% Step Time Lambda 16826500 336530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09219e+03 1.21925e+04 3.21370e+01 4.27715e+01 -9.15751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40815e+04 -1.52746e+04 -1.25572e+05 3.11248e+04 -9.44469e+04 Temperature Pressure (bar) Constr. rmsd 2.97724e+02 -8.36976e+01 1.85888e-04 DD step 16826999 load imb.: force 19.7% Step Time Lambda 16827000 336540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87835e+03 1.23461e+04 2.15219e+01 5.42168e+01 -9.14108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45869e+04 -1.53082e+04 -1.26006e+05 3.15827e+04 -9.44231e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 -1.43831e+02 2.06091e-04 DD step 16827499 load imb.: force 18.3% Step Time Lambda 16827500 336550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89842e+03 1.24321e+04 3.71890e+01 6.38626e+01 -9.10646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46109e+04 -1.51657e+04 -1.25410e+05 3.15711e+04 -9.38385e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 -2.65539e+01 1.96667e-04 DD step 16827999 load imb.: force 18.5% Step Time Lambda 16828000 336560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04461e+03 1.22057e+04 2.43268e+01 6.17525e+01 -9.12782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.52730e+04 -1.25630e+05 3.11448e+04 -9.44856e+04 Temperature Pressure (bar) Constr. rmsd 2.97915e+02 9.16329e+01 1.98824e-04 DD step 16828499 load imb.: force 23.4% Step Time Lambda 16828500 336570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92925e+03 1.23386e+04 2.52519e+01 4.72742e+01 -9.11597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54256e+04 -1.54411e+04 -1.26686e+05 3.11497e+04 -9.55363e+04 Temperature Pressure (bar) Constr. rmsd 2.97962e+02 4.73287e+01 1.87608e-04 DD step 16828999 load imb.: force 21.2% Step Time Lambda 16829000 336580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00151e+03 1.22458e+04 3.30341e+01 5.72607e+01 -9.09340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47229e+04 -1.52735e+04 -1.25593e+05 3.06946e+04 -9.48982e+04 Temperature Pressure (bar) Constr. rmsd 2.93609e+02 2.66981e+00 2.02209e-04 DD step 16829499 load imb.: force 21.1% Step Time Lambda 16829500 336590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08804e+03 1.21622e+04 1.96302e+01 5.17461e+01 -9.11578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47759e+04 -1.53090e+04 -1.25921e+05 3.13430e+04 -9.45780e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 7.56144e+01 1.92624e-04 DD step 16829999 load imb.: force 20.3% Step Time Lambda 16830000 336600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03348e+03 1.20097e+04 2.26367e+01 4.61382e+01 -9.14099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38135e+04 -1.52130e+04 -1.25324e+05 3.09017e+04 -9.44227e+04 Temperature Pressure (bar) Constr. rmsd 2.95590e+02 -3.30798e+00 2.01528e-04 DD step 16830499 load imb.: force 20.5% Step Time Lambda 16830500 336610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81291e+03 1.23946e+04 3.48096e+01 6.33200e+01 -9.12202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48479e+04 -1.52495e+04 -1.26012e+05 3.10068e+04 -9.50051e+04 Temperature Pressure (bar) Constr. rmsd 2.96595e+02 2.89436e+01 1.99735e-04 DD step 16830999 load imb.: force 19.4% Step Time Lambda 16831000 336620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19069e+03 1.23126e+04 3.65149e+01 6.55268e+01 -9.13846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49204e+04 -1.53158e+04 -1.26015e+05 3.15547e+04 -9.44608e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 9.14930e+01 1.94131e-04 DD step 16831499 load imb.: force 21.0% Step Time Lambda 16831500 336630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10460e+03 1.24237e+04 2.59095e+01 6.35284e+01 -9.11321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52729e+04 -1.54202e+04 -1.26207e+05 3.14423e+04 -9.47651e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 5.66663e+01 1.95196e-04 DD step 16831999 load imb.: force 19.2% Step Time Lambda 16832000 336640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96540e+03 1.22517e+04 3.20709e+01 5.43673e+01 -9.11366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43019e+04 -1.51951e+04 -1.25330e+05 3.16311e+04 -9.36990e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 -7.05803e+00 2.03946e-04 DD step 16832499 load imb.: force 20.6% Step Time Lambda 16832500 336650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88267e+03 1.24565e+04 3.42760e+01 6.47218e+01 -9.10248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49801e+04 -1.52931e+04 -1.25860e+05 3.15694e+04 -9.42904e+04 Temperature Pressure (bar) Constr. rmsd 3.01977e+02 -2.22726e+01 1.93770e-04 DD step 16832999 load imb.: force 21.0% Step Time Lambda 16833000 336660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01614e+03 1.21296e+04 3.75816e+01 4.89876e+01 -9.13380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44064e+04 -1.50867e+04 -1.25599e+05 3.09316e+04 -9.46671e+04 Temperature Pressure (bar) Constr. rmsd 2.95876e+02 1.01602e+02 1.82051e-04 DD step 16833499 load imb.: force 17.1% Step Time Lambda 16833500 336670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13998e+03 1.21131e+04 3.73493e+01 5.83578e+01 -9.11149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43795e+04 -1.51968e+04 -1.25342e+05 3.13668e+04 -9.39757e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 -6.33100e+01 2.00769e-04 DD step 16833999 load imb.: force 22.1% Step Time Lambda 16834000 336680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01875e+03 1.23202e+04 3.29306e+01 7.33569e+01 -9.07507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39803e+04 -1.51697e+04 -1.24455e+05 3.20021e+04 -9.24534e+04 Temperature Pressure (bar) Constr. rmsd 3.06115e+02 -2.61389e+01 1.98887e-04 DD step 16834499 load imb.: force 18.2% Step Time Lambda 16834500 336690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04201e+03 1.22093e+04 4.06172e+01 8.21961e+01 -9.09201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45768e+04 -1.51468e+04 -1.25270e+05 3.12833e+04 -9.39863e+04 Temperature Pressure (bar) Constr. rmsd 2.99240e+02 4.90807e+01 1.90915e-04 DD step 16834999 load imb.: force 16.2% Step Time Lambda 16835000 336700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09959e+03 1.20721e+04 2.80610e+01 7.28109e+01 -9.09646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45079e+04 -1.51060e+04 -1.25306e+05 3.15892e+04 -9.37168e+04 Temperature Pressure (bar) Constr. rmsd 3.02166e+02 -9.04044e+00 2.02879e-04 DD step 16835499 load imb.: force 18.8% Step Time Lambda 16835500 336710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13285e+03 1.23890e+04 3.70179e+01 4.35315e+01 -9.10456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50172e+04 -1.52710e+04 -1.25731e+05 3.13540e+04 -9.43774e+04 Temperature Pressure (bar) Constr. rmsd 2.99916e+02 5.98742e+01 1.94919e-04 DD step 16835999 load imb.: force 20.0% Step Time Lambda 16836000 336720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01894e+03 1.21006e+04 4.99565e+01 6.17320e+01 -9.09109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43109e+04 -1.52587e+04 -1.25249e+05 3.14162e+04 -9.38330e+04 Temperature Pressure (bar) Constr. rmsd 3.00511e+02 -3.34309e+01 1.96433e-04 DD step 16836499 load imb.: force 17.6% Step Time Lambda 16836500 336730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16453e+03 1.22937e+04 2.12662e+01 8.46225e+01 -9.17126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42578e+04 -1.51074e+04 -1.25514e+05 3.19993e+04 -9.35144e+04 Temperature Pressure (bar) Constr. rmsd 3.06089e+02 -4.64902e-01 1.94743e-04 DD step 16836999 load imb.: force 18.7% Step Time Lambda 16837000 336740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93816e+03 1.20285e+04 5.33036e+01 7.75099e+01 -9.13310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43410e+04 -1.50899e+04 -1.25665e+05 3.17040e+04 -9.39605e+04 Temperature Pressure (bar) Constr. rmsd 3.03264e+02 7.68172e+01 2.01994e-04 DD step 16837499 load imb.: force 21.5% Step Time Lambda 16837500 336750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00651e+03 1.22244e+04 3.36314e+01 7.45547e+01 -9.09434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45338e+04 -1.52961e+04 -1.25434e+05 3.14418e+04 -9.39926e+04 Temperature Pressure (bar) Constr. rmsd 3.00756e+02 3.14673e+01 1.97201e-04 DD step 16837999 load imb.: force 16.9% Step Time Lambda 16838000 336760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85456e+03 1.23308e+04 3.53553e+01 7.43130e+01 -8.97364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50697e+04 -1.52811e+04 -1.24792e+05 3.11213e+04 -9.36708e+04 Temperature Pressure (bar) Constr. rmsd 2.97691e+02 6.04944e+01 2.06502e-04 DD step 16838499 load imb.: force 20.4% Step Time Lambda 16838500 336770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16056e+03 1.23989e+04 2.80634e+01 6.20045e+01 -9.10758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56719e+04 -1.54272e+04 -1.26525e+05 3.10611e+04 -9.54642e+04 Temperature Pressure (bar) Constr. rmsd 2.97114e+02 2.08898e+01 1.99637e-04 DD step 16838999 load imb.: force 20.0% Step Time Lambda 16839000 336780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96532e+03 1.21554e+04 2.80623e+01 6.15060e+01 -9.07070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49608e+04 -1.52525e+04 -1.25710e+05 3.17869e+04 -9.39232e+04 Temperature Pressure (bar) Constr. rmsd 3.04057e+02 2.82879e+01 1.99116e-04 DD step 16839499 load imb.: force 21.2% Step Time Lambda 16839500 336790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11447e+03 1.23338e+04 5.12522e+01 6.35428e+01 -9.10493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48828e+04 -1.52948e+04 -1.25664e+05 3.15080e+04 -9.41559e+04 Temperature Pressure (bar) Constr. rmsd 3.01389e+02 -3.65991e+01 1.96446e-04 DD step 16839999 load imb.: force 18.0% Step Time Lambda 16840000 336800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09568e+03 1.22898e+04 2.22600e+01 7.07575e+01 -9.11432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46504e+04 -1.51853e+04 -1.25500e+05 3.09141e+04 -9.45863e+04 Temperature Pressure (bar) Constr. rmsd 2.95708e+02 -4.26652e+01 1.84262e-04 DD step 16840499 load imb.: force 18.7% Step Time Lambda 16840500 336810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97356e+03 1.23426e+04 4.08810e+01 6.43806e+01 -9.07727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51137e+04 -1.53365e+04 -1.25802e+05 3.14131e+04 -9.43884e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 -1.70134e+01 1.94757e-04 DD step 16840999 load imb.: force 19.7% Step Time Lambda 16841000 336820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97679e+03 1.20158e+04 2.21957e+01 5.12891e+01 -9.09615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45074e+04 -1.51476e+04 -1.25550e+05 3.10114e+04 -9.45390e+04 Temperature Pressure (bar) Constr. rmsd 2.96639e+02 -2.93812e+00 1.95989e-04 DD step 16841499 load imb.: force 20.5% Step Time Lambda 16841500 336830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99909e+03 1.23452e+04 2.61963e+01 7.91852e+01 -9.08291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50592e+04 -1.52398e+04 -1.25678e+05 3.18966e+04 -9.37818e+04 Temperature Pressure (bar) Constr. rmsd 3.05106e+02 2.05238e+01 2.03842e-04 DD step 16841999 load imb.: force 18.1% Step Time Lambda 16842000 336840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10920e+03 1.24316e+04 3.65139e+01 4.53617e+01 -9.10160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51595e+04 -1.53426e+04 -1.25895e+05 3.19150e+04 -9.39805e+04 Temperature Pressure (bar) Constr. rmsd 3.05282e+02 3.61364e+00 1.99378e-04 DD step 16842499 load imb.: force 22.1% Step Time Lambda 16842500 336850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27681e+03 1.22675e+04 3.03611e+01 7.20593e+01 -9.07342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48103e+04 -1.52542e+04 -1.25152e+05 3.15824e+04 -9.35695e+04 Temperature Pressure (bar) Constr. rmsd 3.02102e+02 5.05792e+01 2.10396e-04 DD step 16842999 load imb.: force 18.3% Step Time Lambda 16843000 336860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99704e+03 1.22636e+04 2.74091e+01 6.20204e+01 -9.08750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47622e+04 -1.53183e+04 -1.25605e+05 3.12127e+04 -9.43926e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 5.01425e+01 2.04006e-04 DD step 16843499 load imb.: force 19.6% Step Time Lambda 16843500 336870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18077e+03 1.22500e+04 2.53363e+01 7.22904e+01 -9.10155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45178e+04 -1.52339e+04 -1.25239e+05 3.17369e+04 -9.35019e+04 Temperature Pressure (bar) Constr. rmsd 3.03579e+02 8.24919e+00 1.85004e-04 DD step 16843999 load imb.: force 27.5% Step Time Lambda 16844000 336880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95123e+03 1.24368e+04 3.58506e+01 6.06297e+01 -9.07938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51500e+04 -1.51688e+04 -1.25628e+05 3.14887e+04 -9.41393e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -9.13086e+01 1.88303e-04 DD step 16844499 load imb.: force 22.2% Step Time Lambda 16844500 336890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97792e+03 1.21868e+04 3.75627e+01 7.42363e+01 -9.11943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49124e+04 -1.50919e+04 -1.25922e+05 3.15924e+04 -9.43297e+04 Temperature Pressure (bar) Constr. rmsd 3.02197e+02 -3.03632e+01 2.02160e-04 DD step 16844999 load imb.: force 18.8% Step Time Lambda 16845000 336900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99467e+03 1.22316e+04 3.17597e+01 7.26448e+01 -9.11675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49428e+04 -1.51591e+04 -1.25939e+05 3.16893e+04 -9.42494e+04 Temperature Pressure (bar) Constr. rmsd 3.03124e+02 -4.16493e+01 2.03497e-04 DD step 16845499 load imb.: force 20.8% Step Time Lambda 16845500 336910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08510e+03 1.23175e+04 2.37888e+01 5.85357e+01 -9.11378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54548e+04 -1.53739e+04 -1.26482e+05 3.17064e+04 -9.47752e+04 Temperature Pressure (bar) Constr. rmsd 3.03287e+02 1.30209e+00 1.99171e-04 DD step 16845999 load imb.: force 20.4% Step Time Lambda 16846000 336920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98643e+03 1.22615e+04 2.97380e+01 6.21802e+01 -9.13202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49548e+04 -1.52236e+04 -1.26159e+05 3.16177e+04 -9.45410e+04 Temperature Pressure (bar) Constr. rmsd 3.02438e+02 2.61203e+01 1.98537e-04 DD step 16846499 load imb.: force 18.9% Step Time Lambda 16846500 336930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88535e+03 1.22845e+04 2.28629e+01 6.24897e+01 -9.11024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53642e+04 -1.53170e+04 -1.26528e+05 3.14417e+04 -9.50867e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 3.81785e+00 2.04719e-04 DD step 16846999 load imb.: force 19.4% Step Time Lambda 16847000 336940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09045e+03 1.23140e+04 2.76546e+01 7.93461e+01 -9.12739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49492e+04 -1.54073e+04 -1.26119e+05 3.18692e+04 -9.42498e+04 Temperature Pressure (bar) Constr. rmsd 3.04844e+02 2.96440e+01 1.94197e-04 DD step 16847499 load imb.: force 18.3% Step Time Lambda 16847500 336950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90143e+03 1.22603e+04 2.05071e+01 3.75566e+01 -9.08794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49045e+04 -1.52238e+04 -1.25788e+05 3.13261e+04 -9.44618e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 -3.89847e+00 2.00023e-04 DD step 16847999 load imb.: force 20.7% Step Time Lambda 16848000 336960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17823e+03 1.24629e+04 3.37272e+01 6.52551e+01 -9.12810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49010e+04 -1.53048e+04 -1.25747e+05 3.15248e+04 -9.42221e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 -1.06379e+01 1.85539e-04 DD step 16848499 load imb.: force 19.2% Step Time Lambda 16848500 336970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06200e+03 1.22536e+04 4.12003e+01 6.49855e+01 -9.07199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48196e+04 -1.52995e+04 -1.25417e+05 3.15208e+04 -9.38965e+04 Temperature Pressure (bar) Constr. rmsd 3.01511e+02 -4.42193e+01 1.82146e-04 DD step 16848999 load imb.: force 22.6% Step Time Lambda 16849000 336980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03411e+03 1.20973e+04 2.44522e+01 8.18412e+01 -9.06109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50359e+04 -1.52104e+04 -1.25620e+05 3.15239e+04 -9.40957e+04 Temperature Pressure (bar) Constr. rmsd 3.01542e+02 4.28617e+01 1.96653e-04 DD step 16849499 load imb.: force 21.4% Step Time Lambda 16849500 336990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90350e+03 1.22253e+04 3.53444e+01 5.74875e+01 -9.13349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49517e+04 -1.52843e+04 -1.26349e+05 3.12460e+04 -9.51032e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 1.17658e+02 1.98647e-04 DD step 16849999 load imb.: force 20.1% Step Time Lambda 16850000 337000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08820e+03 1.23307e+04 3.26958e+01 6.07309e+01 -9.15041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49336e+04 -1.51241e+04 -1.26049e+05 3.12939e+04 -9.47555e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 4.24409e+00 1.92049e-04 DD step 16850499 load imb.: force 26.6% Step Time Lambda 16850500 337010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06241e+03 1.22775e+04 2.60134e+01 5.30121e+01 -9.12121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46226e+04 -1.50929e+04 -1.25509e+05 3.14575e+04 -9.40512e+04 Temperature Pressure (bar) Constr. rmsd 3.00906e+02 -7.89774e+01 1.98191e-04 DD step 16850999 load imb.: force 19.0% Step Time Lambda 16851000 337020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93133e+03 1.20703e+04 3.15180e+01 5.40273e+01 -9.07911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50239e+04 -1.51723e+04 -1.25900e+05 3.15483e+04 -9.43518e+04 Temperature Pressure (bar) Constr. rmsd 3.01775e+02 7.00521e+01 1.91822e-04 DD step 16851499 load imb.: force 19.5% Step Time Lambda 16851500 337030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12452e+03 1.22162e+04 4.58837e+01 5.79378e+01 -9.14561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50680e+04 -1.52870e+04 -1.26367e+05 3.13306e+04 -9.50360e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 -5.09638e+01 1.82187e-04 DD step 16851999 load imb.: force 18.4% Step Time Lambda 16852000 337040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04846e+03 1.26203e+04 3.51991e+01 6.63685e+01 -9.11814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46457e+04 -1.53268e+04 -1.25384e+05 3.13266e+04 -9.40570e+04 Temperature Pressure (bar) Constr. rmsd 2.99654e+02 -5.88418e+01 1.88652e-04 DD step 16852499 load imb.: force 18.5% Step Time Lambda 16852500 337050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07937e+03 1.22401e+04 2.03898e+01 5.65600e+01 -9.07896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47058e+04 -1.51527e+04 -1.25252e+05 3.14363e+04 -9.38154e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 6.42311e+01 2.04585e-04 DD step 16852999 load imb.: force 17.9% Step Time Lambda 16853000 337060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94011e+03 1.22047e+04 2.75908e+01 6.64389e+01 -9.15019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49537e+04 -1.51142e+04 -1.26331e+05 3.12124e+04 -9.51186e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 3.14741e+01 2.04559e-04 DD step 16853499 load imb.: force 21.1% Step Time Lambda 16853500 337070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74923e+03 1.23041e+04 2.95814e+01 7.62913e+01 -9.08597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51008e+04 -1.52003e+04 -1.26002e+05 3.08661e+04 -9.51356e+04 Temperature Pressure (bar) Constr. rmsd 2.95249e+02 5.89359e+01 1.94244e-04 DD step 16853999 load imb.: force 20.7% Step Time Lambda 16854000 337080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23816e+03 1.23887e+04 3.57621e+01 5.82936e+01 -9.16763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47800e+04 -1.54631e+04 -1.26198e+05 3.13692e+04 -9.48293e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 -7.70182e+00 1.94399e-04 DD step 16854499 load imb.: force 25.1% Step Time Lambda 16854500 337090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08007e+03 1.20016e+04 2.59101e+01 6.48559e+01 -9.09745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42700e+04 -1.51429e+04 -1.25215e+05 3.11290e+04 -9.40860e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 -1.49793e+01 1.94011e-04 DD step 16854999 load imb.: force 17.1% Step Time Lambda 16855000 337100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95847e+03 1.22267e+04 5.49005e+01 5.98530e+01 -9.08414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48416e+04 -1.52522e+04 -1.25635e+05 3.12496e+04 -9.43856e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 8.08551e-01 1.94303e-04 DD step 16855499 load imb.: force 17.7% Step Time Lambda 16855500 337110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34156e+03 1.21081e+04 2.97078e+01 7.71072e+01 -9.12491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41287e+04 -1.51593e+04 -1.24981e+05 3.11187e+04 -9.38620e+04 Temperature Pressure (bar) Constr. rmsd 2.97666e+02 4.27770e+01 1.81941e-04 DD step 16855999 load imb.: force 17.8% Step Time Lambda 16856000 337120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21336e+03 1.23636e+04 4.07691e+01 5.52234e+01 -9.13389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.52939e+04 -1.25773e+05 3.10124e+04 -9.47606e+04 Temperature Pressure (bar) Constr. rmsd 2.96648e+02 3.14799e+01 1.93365e-04 DD step 16856499 load imb.: force 17.2% Step Time Lambda 16856500 337130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91499e+03 1.23878e+04 3.46520e+01 7.11930e+01 -9.09503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47926e+04 -1.51569e+04 -1.25491e+05 3.13680e+04 -9.41232e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 -1.43352e+01 2.04031e-04 DD step 16856999 load imb.: force 17.6% Step Time Lambda 16857000 337140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12215e+03 1.20490e+04 4.41549e+01 8.34012e+01 -9.08940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45913e+04 -1.52754e+04 -1.25462e+05 3.13869e+04 -9.40752e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 -4.11915e+01 1.88451e-04 DD step 16857499 load imb.: force 17.2% Step Time Lambda 16857500 337150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07819e+03 1.22625e+04 2.77661e+01 5.56946e+01 -9.12311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45060e+04 -1.52288e+04 -1.25542e+05 3.08038e+04 -9.47380e+04 Temperature Pressure (bar) Constr. rmsd 2.94653e+02 -6.64123e+00 1.96171e-04 DD step 16857999 load imb.: force 20.0% Step Time Lambda 16858000 337160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07357e+03 1.20425e+04 4.62192e+01 7.69196e+01 -9.12930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41866e+04 -1.50574e+04 -1.25298e+05 3.17284e+04 -9.35693e+04 Temperature Pressure (bar) Constr. rmsd 3.03498e+02 -9.98117e-01 2.03689e-04 DD step 16858499 load imb.: force 20.6% Step Time Lambda 16858500 337170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98924e+03 1.21773e+04 3.01297e+01 5.60361e+01 -9.09231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47681e+04 -1.51350e+04 -1.25573e+05 3.11778e+04 -9.43957e+04 Temperature Pressure (bar) Constr. rmsd 2.98231e+02 -3.75807e+01 1.99328e-04 DD step 16858999 load imb.: force 22.4% Step Time Lambda 16859000 337180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06111e+03 1.25648e+04 4.43307e+01 6.39948e+01 -9.05424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56052e+04 -1.53466e+04 -1.25760e+05 3.13105e+04 -9.44495e+04 Temperature Pressure (bar) Constr. rmsd 2.99500e+02 5.33674e+00 1.96713e-04 DD step 16859499 load imb.: force 18.0% Step Time Lambda 16859500 337190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08033e+03 1.24516e+04 4.21791e+01 7.03919e+01 -9.08554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55692e+04 -1.54705e+04 -1.26251e+05 3.17767e+04 -9.44739e+04 Temperature Pressure (bar) Constr. rmsd 3.03960e+02 2.49493e+01 1.98867e-04 DD step 16859999 load imb.: force 22.9% Step Time Lambda 16860000 337200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09472e+03 1.22994e+04 2.98640e+01 6.31033e+01 -9.11252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52209e+04 -1.53785e+04 -1.26238e+05 3.16905e+04 -9.45470e+04 Temperature Pressure (bar) Constr. rmsd 3.03135e+02 -6.01063e+01 2.01094e-04 DD step 16860499 load imb.: force 20.9% Step Time Lambda 16860500 337210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98334e+03 1.21758e+04 4.74185e+01 6.98492e+01 -9.12108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41015e+04 -1.51495e+04 -1.25185e+05 3.19534e+04 -9.32320e+04 Temperature Pressure (bar) Constr. rmsd 3.05649e+02 -9.42783e+01 2.08109e-04 DD step 16860999 load imb.: force 18.6% Step Time Lambda 16861000 337220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89859e+03 1.22362e+04 3.63362e+01 4.64537e+01 -9.12864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48428e+04 -1.50961e+04 -1.26008e+05 3.11564e+04 -9.48514e+04 Temperature Pressure (bar) Constr. rmsd 2.98026e+02 1.35896e+01 1.93658e-04 DD step 16861499 load imb.: force 18.3% Step Time Lambda 16861500 337230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00614e+03 1.22983e+04 3.98458e+01 6.10378e+01 -9.07971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45730e+04 -1.52232e+04 -1.25188e+05 3.10450e+04 -9.41429e+04 Temperature Pressure (bar) Constr. rmsd 2.96960e+02 -6.63534e+01 1.89390e-04 DD step 16861999 load imb.: force 21.9% Step Time Lambda 16862000 337240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98595e+03 1.23081e+04 2.46333e+01 5.77078e+01 -9.12160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46034e+04 -1.51614e+04 -1.25604e+05 3.12473e+04 -9.43571e+04 Temperature Pressure (bar) Constr. rmsd 2.98895e+02 6.23159e+01 1.95427e-04 DD step 16862499 load imb.: force 18.4% Step Time Lambda 16862500 337250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08453e+03 1.25390e+04 1.92165e+01 7.99412e+01 -9.09818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49703e+04 -1.53588e+04 -1.25588e+05 3.16241e+04 -9.39642e+04 Temperature Pressure (bar) Constr. rmsd 3.02500e+02 2.75198e+01 2.02779e-04 DD step 16862999 load imb.: force 22.8% Step Time Lambda 16863000 337260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02323e+03 1.21885e+04 2.45868e+01 8.57329e+01 -9.11540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46891e+04 -1.51961e+04 -1.25717e+05 3.16009e+04 -9.41163e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 2.81249e+01 2.05789e-04 DD step 16863499 load imb.: force 20.4% Step Time Lambda 16863500 337270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95722e+03 1.24784e+04 3.86059e+01 6.61277e+01 -9.15159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50986e+04 -1.53154e+04 -1.26389e+05 3.14638e+04 -9.49257e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 -3.48811e+01 2.08229e-04 DD step 16863999 load imb.: force 19.8% Step Time Lambda 16864000 337280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05510e+03 1.22676e+04 2.66823e+01 7.18136e+01 -9.14711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47737e+04 -1.53299e+04 -1.26154e+05 3.10706e+04 -9.50830e+04 Temperature Pressure (bar) Constr. rmsd 2.97205e+02 4.98390e+01 1.96259e-04 DD step 16864499 load imb.: force 18.7% Step Time Lambda 16864500 337290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16738e+03 1.21592e+04 3.34073e+01 4.83161e+01 -9.16000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53572e+04 -1.54388e+04 -1.26988e+05 3.14895e+04 -9.54982e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 4.33641e+01 1.91213e-04 DD step 16864999 load imb.: force 19.7% Step Time Lambda 16865000 337300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19099e+03 1.24210e+04 3.67157e+01 5.88407e+01 -9.16148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47112e+04 -1.52369e+04 -1.25855e+05 3.09359e+04 -9.49195e+04 Temperature Pressure (bar) Constr. rmsd 2.95917e+02 -9.05594e+00 1.87101e-04 DD step 16865499 load imb.: force 19.6% Step Time Lambda 16865500 337310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17942e+03 1.22112e+04 2.79559e+01 6.52888e+01 -9.13764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45527e+04 -1.53554e+04 -1.25801e+05 3.15417e+04 -9.42589e+04 Temperature Pressure (bar) Constr. rmsd 3.01712e+02 -7.63529e+01 1.93408e-04 DD step 16865999 load imb.: force 18.1% Step Time Lambda 16866000 337320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07153e+03 1.23283e+04 4.56072e+01 7.41789e+01 -9.16749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50619e+04 -1.52542e+04 -1.26471e+05 3.17458e+04 -9.47256e+04 Temperature Pressure (bar) Constr. rmsd 3.03664e+02 -8.53302e+01 2.06445e-04 DD step 16866499 load imb.: force 20.2% Step Time Lambda 16866500 337330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95405e+03 1.20979e+04 3.89871e+01 7.14657e+01 -9.11311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43217e+04 -1.51628e+04 -1.25453e+05 3.11690e+04 -9.42842e+04 Temperature Pressure (bar) Constr. rmsd 2.98147e+02 1.55335e+01 1.84522e-04 DD step 16866999 load imb.: force 18.9% Step Time Lambda 16867000 337340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22487e+03 1.20419e+04 3.61438e+01 6.33215e+01 -9.08812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41015e+04 -1.51669e+04 -1.24783e+05 3.14318e+04 -9.33515e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 -3.42606e+01 1.85000e-04 DD step 16867499 load imb.: force 17.9% Step Time Lambda 16867500 337350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87254e+03 1.21058e+04 3.85997e+01 6.00794e+01 -9.11031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48623e+04 -1.51673e+04 -1.26056e+05 3.18007e+04 -9.42549e+04 Temperature Pressure (bar) Constr. rmsd 3.04189e+02 6.89946e+01 1.94227e-04 DD step 16867999 load imb.: force 16.8% Step Time Lambda 16868000 337360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26011e+03 1.23261e+04 3.72218e+01 3.65501e+01 -9.10291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48944e+04 -1.53829e+04 -1.25646e+05 3.15256e+04 -9.41208e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 1.38991e+02 1.97861e-04 DD step 16868499 load imb.: force 19.1% Step Time Lambda 16868500 337370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21298e+03 1.22687e+04 2.04413e+01 7.55107e+01 -9.14689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41172e+04 -1.51954e+04 -1.25204e+05 3.15158e+04 -9.36880e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 -3.17257e+01 1.98000e-04 DD step 16868999 load imb.: force 17.6% Step Time Lambda 16869000 337380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98124e+03 1.19594e+04 2.14486e+01 6.26159e+01 -9.12444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39653e+04 -1.50422e+04 -1.25227e+05 3.08841e+04 -9.43430e+04 Temperature Pressure (bar) Constr. rmsd 2.95422e+02 -7.87128e+01 1.82204e-04 DD step 16869499 load imb.: force 19.2% Step Time Lambda 16869500 337390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00169e+03 1.21671e+04 2.87450e+01 4.75312e+01 -9.10584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48404e+04 -1.51782e+04 -1.25832e+05 3.13513e+04 -9.44806e+04 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 4.05069e+01 1.96694e-04 DD step 16869999 load imb.: force 17.3% Step Time Lambda 16870000 337400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00258e+03 1.24101e+04 3.52999e+01 4.49271e+01 -9.11048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51704e+04 -1.53942e+04 -1.26176e+05 3.15385e+04 -9.46379e+04 Temperature Pressure (bar) Constr. rmsd 3.01682e+02 -2.54272e+01 1.92289e-04 DD step 16870499 load imb.: force 17.4% Step Time Lambda 16870500 337410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14668e+03 1.23476e+04 4.14888e+01 7.43204e+01 -9.16829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52210e+04 -1.53399e+04 -1.26634e+05 3.13851e+04 -9.52487e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 1.37350e+02 2.09614e-04 DD step 16870999 load imb.: force 20.5% Step Time Lambda 16871000 337420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29595e+03 1.23699e+04 4.47216e+01 7.27645e+01 -9.09102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49967e+04 -1.53225e+04 -1.25446e+05 3.09634e+04 -9.44827e+04 Temperature Pressure (bar) Constr. rmsd 2.96180e+02 3.71728e+01 1.93647e-04 DD step 16871499 load imb.: force 21.7% Step Time Lambda 16871500 337430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11780e+03 1.20854e+04 3.00338e+01 7.95218e+01 -9.08466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50310e+04 -1.52631e+04 -1.25828e+05 3.11844e+04 -9.46435e+04 Temperature Pressure (bar) Constr. rmsd 2.98294e+02 1.32509e+00 2.09164e-04 DD step 16871999 load imb.: force 19.2% Step Time Lambda 16872000 337440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12514e+03 1.22778e+04 3.62888e+01 8.91987e+01 -9.14067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45519e+04 -1.53960e+04 -1.25826e+05 3.12714e+04 -9.45546e+04 Temperature Pressure (bar) Constr. rmsd 2.99127e+02 -3.50460e+01 1.99778e-04 DD step 16872499 load imb.: force 20.1% Step Time Lambda 16872500 337450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14127e+03 1.23985e+04 3.17694e+01 8.82101e+01 -9.13919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47895e+04 -1.53789e+04 -1.25900e+05 3.11969e+04 -9.47036e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 -1.34785e+01 2.00483e-04 DD step 16872999 load imb.: force 22.5% Step Time Lambda 16873000 337460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09784e+03 1.23409e+04 3.38636e+01 4.90183e+01 -9.10216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53484e+04 -1.52596e+04 -1.26108e+05 3.13638e+04 -9.47442e+04 Temperature Pressure (bar) Constr. rmsd 3.00010e+02 8.92321e+01 2.01401e-04 DD step 16873499 load imb.: force 22.7% Step Time Lambda 16873500 337470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01270e+03 1.20818e+04 2.61952e+01 5.13201e+01 -9.13486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49827e+04 -1.51251e+04 -1.26284e+05 3.12649e+04 -9.50195e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 5.74623e+01 1.95242e-04 DD step 16873999 load imb.: force 18.5% Step Time Lambda 16874000 337480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08600e+03 1.23445e+04 1.88607e+01 1.05556e+02 -9.14772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51783e+04 -1.53449e+04 -1.26446e+05 3.13233e+04 -9.51222e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 -2.27458e+01 1.93790e-04 DD step 16874499 load imb.: force 22.3% Step Time Lambda 16874500 337490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06967e+03 1.19674e+04 4.80734e+01 7.94812e+01 -9.03723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49868e+04 -1.51679e+04 -1.25362e+05 3.14180e+04 -9.39443e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 1.18361e+00 1.94703e-04 DD step 16874999 load imb.: force 21.8% Step Time Lambda 16875000 337500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02121e+03 1.23871e+04 2.93148e+01 5.72508e+01 -9.13473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46376e+04 -1.54477e+04 -1.25938e+05 3.16140e+04 -9.43238e+04 Temperature Pressure (bar) Constr. rmsd 3.02403e+02 -3.95940e+01 1.91866e-04 DD step 16875499 load imb.: force 21.8% Step Time Lambda 16875500 337510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25998e+03 1.24365e+04 2.44892e+01 5.09169e+01 -9.16661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46550e+04 -1.54113e+04 -1.25960e+05 3.15638e+04 -9.43967e+04 Temperature Pressure (bar) Constr. rmsd 3.01923e+02 -3.38843e+01 1.94457e-04 DD step 16875999 load imb.: force 17.8% Step Time Lambda 16876000 337520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05155e+03 1.21344e+04 3.02891e+01 4.10097e+01 -9.11321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46564e+04 -1.52602e+04 -1.25791e+05 3.15217e+04 -9.42697e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 -4.34415e-01 1.98183e-04 DD step 16876499 load imb.: force 18.7% Step Time Lambda 16876500 337530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06573e+03 1.21515e+04 3.30010e+01 5.32494e+01 -9.08539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45946e+04 -1.51411e+04 -1.25286e+05 3.14296e+04 -9.38565e+04 Temperature Pressure (bar) Constr. rmsd 3.00640e+02 -2.46889e+00 1.92711e-04 DD step 16876999 load imb.: force 17.9% Step Time Lambda 16877000 337540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02367e+03 1.21377e+04 2.90274e+01 5.53937e+01 -9.15603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46878e+04 -1.51371e+04 -1.26139e+05 3.15973e+04 -9.45420e+04 Temperature Pressure (bar) Constr. rmsd 3.02243e+02 -2.31511e+01 1.96236e-04 DD step 16877499 load imb.: force 21.4% Step Time Lambda 16877500 337550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17738e+03 1.23034e+04 2.10020e+01 6.15254e+01 -9.14797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50464e+04 -1.53564e+04 -1.26319e+05 3.14923e+04 -9.48270e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 4.37867e+01 2.03742e-04 DD step 16877999 load imb.: force 21.5% Step Time Lambda 16878000 337560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16412e+03 1.22174e+04 2.40815e+01 6.11622e+01 -9.08790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52107e+04 -1.52310e+04 -1.25854e+05 3.15802e+04 -9.42738e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 9.52152e+01 1.89498e-04 DD step 16878499 load imb.: force 19.0% Step Time Lambda 16878500 337570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93623e+03 1.21055e+04 2.41695e+01 8.61716e+01 -9.13880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44088e+04 -1.52047e+04 -1.25849e+05 3.12423e+04 -9.46071e+04 Temperature Pressure (bar) Constr. rmsd 2.98848e+02 -5.72223e+01 1.90795e-04 DD step 16878999 load imb.: force 20.6% Step Time Lambda 16879000 337580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06504e+03 1.22058e+04 2.49750e+01 5.29644e+01 -9.13822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41870e+04 -1.52524e+04 -1.25473e+05 3.08773e+04 -9.45955e+04 Temperature Pressure (bar) Constr. rmsd 2.95356e+02 -3.66137e+01 1.85740e-04 DD step 16879499 load imb.: force 21.7% Step Time Lambda 16879500 337590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01470e+03 1.21720e+04 2.37374e+01 4.84006e+01 -9.08898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47744e+04 -1.53052e+04 -1.25711e+05 3.14723e+04 -9.42382e+04 Temperature Pressure (bar) Constr. rmsd 3.01048e+02 -1.23099e+01 2.02137e-04 DD step 16879999 load imb.: force 22.9% Step Time Lambda 16880000 337600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89406e+03 1.22339e+04 3.42622e+01 6.55559e+01 -9.13360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49140e+04 -1.52624e+04 -1.26285e+05 3.15478e+04 -9.47367e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 3.01702e+01 1.97081e-04 DD step 16880499 load imb.: force 17.9% Step Time Lambda 16880500 337610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08085e+03 1.20889e+04 2.34863e+01 6.23518e+01 -9.12296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43529e+04 -1.51468e+04 -1.25474e+05 3.15200e+04 -9.39538e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 -7.02489e+01 1.91942e-04 DD step 16880999 load imb.: force 19.9% Step Time Lambda 16881000 337620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03534e+03 1.22831e+04 2.74252e+01 5.63144e+01 -9.14785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48869e+04 -1.52937e+04 -1.26257e+05 3.11800e+04 -9.50770e+04 Temperature Pressure (bar) Constr. rmsd 2.98252e+02 2.52639e+00 1.86484e-04 DD step 16881499 load imb.: force 19.2% Step Time Lambda 16881500 337630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95835e+03 1.23697e+04 3.27434e+01 6.58306e+01 -9.07750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47822e+04 -1.51736e+04 -1.25304e+05 3.13460e+04 -9.39581e+04 Temperature Pressure (bar) Constr. rmsd 2.99840e+02 1.55803e+01 1.90665e-04 DD step 16881999 load imb.: force 21.0% Step Time Lambda 16882000 337640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07890e+03 1.21321e+04 2.78438e+01 6.03675e+01 -9.12802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49423e+04 -1.52250e+04 -1.26148e+05 3.10720e+04 -9.50763e+04 Temperature Pressure (bar) Constr. rmsd 2.97218e+02 -6.35941e+01 1.95728e-04 DD step 16882499 load imb.: force 20.2% Step Time Lambda 16882500 337650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15695e+03 1.20932e+04 1.59961e+01 7.60674e+01 -9.17488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41071e+04 -1.51269e+04 -1.25641e+05 3.08826e+04 -9.47579e+04 Temperature Pressure (bar) Constr. rmsd 2.95407e+02 -4.14456e+01 1.89302e-04 DD step 16882999 load imb.: force 17.5% Step Time Lambda 16883000 337660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04022e+03 1.23219e+04 4.21282e+01 7.06963e+01 -9.15929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48215e+04 -1.53004e+04 -1.26240e+05 3.12206e+04 -9.50193e+04 Temperature Pressure (bar) Constr. rmsd 2.98640e+02 -6.85803e+01 2.01815e-04 DD step 16883499 load imb.: force 18.1% Step Time Lambda 16883500 337670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14214e+03 1.23833e+04 3.81770e+01 6.36422e+01 -9.11124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53271e+04 -1.53841e+04 -1.26196e+05 3.14652e+04 -9.47311e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 -1.45095e+00 1.89892e-04 DD step 16883999 load imb.: force 18.4% Step Time Lambda 16884000 337680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94881e+03 1.24400e+04 2.64103e+01 5.94244e+01 -9.14923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53826e+04 -1.51943e+04 -1.26595e+05 3.17041e+04 -9.48905e+04 Temperature Pressure (bar) Constr. rmsd 3.03265e+02 5.56145e+01 1.93090e-04 DD step 16884499 load imb.: force 19.3% Step Time Lambda 16884500 337690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88957e+03 1.22266e+04 3.15800e+01 5.23990e+01 -9.13043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47291e+04 -1.51606e+04 -1.25994e+05 3.15435e+04 -9.44504e+04 Temperature Pressure (bar) Constr. rmsd 3.01729e+02 1.81341e+01 2.05275e-04 DD step 16884999 load imb.: force 20.0% Step Time Lambda 16885000 337700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03201e+03 1.23558e+04 3.80160e+01 4.95369e+01 -9.06733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52190e+04 -1.54081e+04 -1.25825e+05 3.16048e+04 -9.42202e+04 Temperature Pressure (bar) Constr. rmsd 3.02315e+02 -4.32703e+01 2.00729e-04 DD step 16885499 load imb.: force 20.6% Step Time Lambda 16885500 337710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17944e+03 1.21270e+04 2.67135e+01 8.16307e+01 -9.11874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46657e+04 -1.52314e+04 -1.25670e+05 3.12540e+04 -9.44157e+04 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 7.56808e+01 1.98909e-04 DD step 16885999 load imb.: force 19.9% Step Time Lambda 16886000 337720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04924e+03 1.23061e+04 2.49408e+01 7.72010e+01 -9.07453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50222e+04 -1.53241e+04 -1.25634e+05 3.12911e+04 -9.43430e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 -6.45555e+01 1.96420e-04 DD step 16886499 load imb.: force 21.6% Step Time Lambda 16886500 337730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08815e+03 1.23853e+04 3.31418e+01 5.27132e+01 -9.13416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49329e+04 -1.53107e+04 -1.26026e+05 3.12543e+04 -9.47717e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 -9.05624e+01 1.92869e-04 DD step 16886999 load imb.: force 17.0% Step Time Lambda 16887000 337740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90122e+03 1.22539e+04 2.09163e+01 8.00387e+01 -9.11117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47291e+04 -1.51602e+04 -1.25745e+05 3.16534e+04 -9.40916e+04 Temperature Pressure (bar) Constr. rmsd 3.02780e+02 -4.11272e+01 1.97972e-04 DD step 16887499 load imb.: force 21.1% Step Time Lambda 16887500 337750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12024e+03 1.22942e+04 3.38870e+01 6.45037e+01 -9.11914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49020e+04 -1.53694e+04 -1.25950e+05 3.13641e+04 -9.45860e+04 Temperature Pressure (bar) Constr. rmsd 3.00012e+02 3.84959e+01 1.90512e-04 DD step 16887999 load imb.: force 22.0% Step Time Lambda 16888000 337760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96962e+03 1.23363e+04 4.39515e+01 5.84010e+01 -9.07977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48980e+04 -1.52132e+04 -1.25501e+05 3.13189e+04 -9.41816e+04 Temperature Pressure (bar) Constr. rmsd 2.99581e+02 1.22840e+02 1.87410e-04 DD step 16888499 load imb.: force 20.8% Step Time Lambda 16888500 337770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04520e+03 1.20469e+04 2.87994e+01 6.01190e+01 -9.09813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47070e+04 -1.52226e+04 -1.25730e+05 3.16462e+04 -9.40837e+04 Temperature Pressure (bar) Constr. rmsd 3.02711e+02 6.46799e+01 2.17358e-04 DD step 16888999 load imb.: force 20.7% Step Time Lambda 16889000 337780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14738e+03 1.20346e+04 2.25279e+01 8.16564e+01 -9.10095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49490e+04 -1.52221e+04 -1.25894e+05 3.12624e+04 -9.46320e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 -8.24441e+00 1.90355e-04 DD step 16889499 load imb.: force 20.0% Step Time Lambda 16889500 337790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15206e+03 1.23602e+04 2.27662e+01 7.07920e+01 -9.10371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53950e+04 -1.53403e+04 -1.26167e+05 3.13471e+04 -9.48195e+04 Temperature Pressure (bar) Constr. rmsd 2.99850e+02 3.37852e+01 1.88116e-04 DD step 16889999 load imb.: force 22.7% Step Time Lambda 16890000 337800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02525e+03 1.23072e+04 2.43268e+01 7.27554e+01 -9.06951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47885e+04 -1.52519e+04 -1.25306e+05 3.22518e+04 -9.30541e+04 Temperature Pressure (bar) Constr. rmsd 3.08504e+02 -1.57636e+01 1.93732e-04 DD step 16890499 load imb.: force 20.0% Step Time Lambda 16890500 337810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97429e+03 1.21808e+04 3.29578e+01 6.77320e+01 -9.13269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46445e+04 -1.52012e+04 -1.25917e+05 3.07304e+04 -9.51864e+04 Temperature Pressure (bar) Constr. rmsd 2.93952e+02 -4.94976e+01 1.94632e-04 DD step 16890999 load imb.: force 21.5% Step Time Lambda 16891000 337820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13176e+03 1.22709e+04 2.76824e+01 5.57368e+01 -9.08442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45797e+04 -1.52097e+04 -1.25147e+05 3.10974e+04 -9.40501e+04 Temperature Pressure (bar) Constr. rmsd 2.97462e+02 -1.42859e+01 1.96452e-04 DD step 16891499 load imb.: force 18.3% Step Time Lambda 16891500 337830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19455e+03 1.22052e+04 3.19032e+01 7.97209e+01 -9.10244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45530e+04 -1.52614e+04 -1.25328e+05 3.13829e+04 -9.39447e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 1.49543e+01 2.01533e-04 DD step 16891999 load imb.: force 19.5% Step Time Lambda 16892000 337840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01778e+03 1.23053e+04 3.34590e+01 6.85547e+01 -9.14901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49238e+04 -1.53403e+04 -1.26329e+05 3.16070e+04 -9.47221e+04 Temperature Pressure (bar) Constr. rmsd 3.02336e+02 3.91614e+01 2.04852e-04 DD step 16892499 load imb.: force 17.4% Step Time Lambda 16892500 337850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94764e+03 1.22281e+04 4.86617e+01 6.14025e+01 -9.07840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46433e+04 -1.50135e+04 -1.25155e+05 3.15913e+04 -9.35638e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 2.59076e+01 1.94087e-04 DD step 16892999 load imb.: force 18.0% Step Time Lambda 16893000 337860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26857e+03 1.22002e+04 2.84959e+01 6.38210e+01 -9.14174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43483e+04 -1.53212e+04 -1.25526e+05 3.11974e+04 -9.43283e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 -6.60982e+01 1.89367e-04 DD step 16893499 load imb.: force 23.6% Step Time Lambda 16893500 337870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98551e+03 1.24800e+04 2.91178e+01 6.18040e+01 -9.07597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55283e+04 -1.53827e+04 -1.26114e+05 3.10930e+04 -9.50213e+04 Temperature Pressure (bar) Constr. rmsd 2.97420e+02 1.17494e+01 1.93047e-04 DD step 16893999 load imb.: force 17.4% Step Time Lambda 16894000 337880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00247e+03 1.22198e+04 3.30942e+01 5.21254e+01 -9.11936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51554e+04 -1.54228e+04 -1.26464e+05 3.15651e+04 -9.48993e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 1.14759e+02 2.01301e-04 DD step 16894499 load imb.: force 23.1% Step Time Lambda 16894500 337890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94440e+03 1.22888e+04 2.15400e+01 5.29234e+01 -9.09940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47031e+04 -1.52821e+04 -1.25672e+05 3.13288e+04 -9.43428e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 -2.86407e-01 1.96834e-04 DD step 16894999 load imb.: force 20.3% Step Time Lambda 16895000 337900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91575e+03 1.20816e+04 3.36366e+01 4.91021e+01 -9.10099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44594e+04 -1.52328e+04 -1.25622e+05 3.11619e+04 -9.44601e+04 Temperature Pressure (bar) Constr. rmsd 2.98078e+02 -2.66647e-01 1.94436e-04 DD step 16895499 load imb.: force 19.8% Step Time Lambda 16895500 337910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10134e+03 1.22266e+04 2.25952e+01 4.59758e+01 -9.08717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51410e+04 -1.52793e+04 -1.25896e+05 3.14158e+04 -9.44797e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 8.11066e+01 1.96440e-04 DD step 16895999 load imb.: force 21.7% Step Time Lambda 16896000 337920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40830e+03 1.23489e+04 2.77506e+01 4.05506e+01 -9.15775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50878e+04 -1.53724e+04 -1.26212e+05 3.12531e+04 -9.49590e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 -8.23259e+01 1.83486e-04 DD step 16896499 load imb.: force 18.7% Step Time Lambda 16896500 337930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17372e+03 1.23605e+04 4.42198e+01 5.47940e+01 -9.08316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49186e+04 -1.54309e+04 -1.25548e+05 3.13655e+04 -9.41824e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 -3.87972e+01 1.92845e-04 DD step 16896999 load imb.: force 19.2% Step Time Lambda 16897000 337940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10644e+03 1.21663e+04 4.32081e+01 6.24543e+01 -9.11619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47676e+04 -1.52635e+04 -1.25815e+05 3.13558e+04 -9.44589e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 3.14423e+01 1.86552e-04 DD step 16897499 load imb.: force 21.4% Step Time Lambda 16897500 337950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09345e+03 1.23434e+04 2.55036e+01 7.55991e+01 -9.05980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53799e+04 -1.53909e+04 -1.25831e+05 3.11488e+04 -9.46820e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 1.19012e+02 1.96591e-04 DD step 16897999 load imb.: force 22.8% Step Time Lambda 16898000 337960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94516e+03 1.23181e+04 2.71982e+01 5.87989e+01 -9.12607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51031e+04 -1.52489e+04 -1.26263e+05 3.18246e+04 -9.44388e+04 Temperature Pressure (bar) Constr. rmsd 3.04418e+02 -4.07429e+01 2.03009e-04 DD step 16898499 load imb.: force 19.6% Step Time Lambda 16898500 337970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09891e+03 1.22082e+04 3.63870e+01 5.10670e+01 -9.13247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45928e+04 -1.53019e+04 -1.25825e+05 3.11450e+04 -9.46797e+04 Temperature Pressure (bar) Constr. rmsd 2.97917e+02 -8.56937e+01 1.94005e-04 DD step 16898999 load imb.: force 21.5% Step Time Lambda 16899000 337980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03052e+03 1.22738e+04 3.34242e+01 6.20295e+01 -9.07917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52884e+04 -1.53210e+04 -1.26001e+05 3.10975e+04 -9.49038e+04 Temperature Pressure (bar) Constr. rmsd 2.97462e+02 9.71086e+01 1.76012e-04 DD step 16899499 load imb.: force 20.0% Step Time Lambda 16899500 337990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98651e+03 1.22901e+04 1.39527e+01 5.76281e+01 -9.09736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49072e+04 -1.52662e+04 -1.25799e+05 3.10914e+04 -9.47075e+04 Temperature Pressure (bar) Constr. rmsd 2.97404e+02 -8.31651e+01 1.89024e-04 DD step 16899999 load imb.: force 17.5% Step Time Lambda 16900000 338000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21215e+03 1.24137e+04 3.39518e+01 5.73022e+01 -9.13556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49683e+04 -1.53296e+04 -1.25936e+05 3.08830e+04 -9.50533e+04 Temperature Pressure (bar) Constr. rmsd 2.95411e+02 -3.95971e-01 1.95105e-04 DD step 16900499 load imb.: force 24.7% Step Time Lambda 16900500 338010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25029e+03 1.23099e+04 2.43442e+01 9.48390e+01 -9.12036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48138e+04 -1.53174e+04 -1.25655e+05 3.10467e+04 -9.46087e+04 Temperature Pressure (bar) Constr. rmsd 2.96976e+02 -8.10865e+01 1.92959e-04 DD step 16900999 load imb.: force 19.6% Step Time Lambda 16901000 338020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94129e+03 1.20026e+04 2.50286e+01 6.33629e+01 -9.13133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43319e+04 -1.51408e+04 -1.25754e+05 3.13435e+04 -9.44102e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 -2.27273e+01 1.79533e-04 DD step 16901499 load imb.: force 22.0% Step Time Lambda 16901500 338030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14975e+03 1.22140e+04 3.20294e+01 6.76475e+01 -9.12605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46075e+04 -1.53325e+04 -1.25737e+05 3.15278e+04 -9.42092e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 -6.08091e+01 2.10775e-04 DD step 16901999 load imb.: force 22.8% Step Time Lambda 16902000 338040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15461e+03 1.21037e+04 3.08786e+01 5.03519e+01 -9.13768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47540e+04 -1.52857e+04 -1.26077e+05 3.13959e+04 -9.46811e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 3.13105e+01 1.99152e-04 DD step 16902499 load imb.: force 16.4% Step Time Lambda 16902500 338050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15726e+03 1.22702e+04 2.78861e+01 5.79863e+01 -9.17661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54858e+04 -1.52948e+04 -1.27033e+05 3.10166e+04 -9.60167e+04 Temperature Pressure (bar) Constr. rmsd 2.96689e+02 1.00314e+02 1.89229e-04 DD step 16902999 load imb.: force 18.1% Step Time Lambda 16903000 338060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13611e+03 1.22713e+04 2.25464e+01 4.99992e+01 -9.14240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51982e+04 -1.53331e+04 -1.26475e+05 3.20894e+04 -9.43860e+04 Temperature Pressure (bar) Constr. rmsd 3.06951e+02 8.03559e+01 2.16756e-04 DD step 16903499 load imb.: force 18.7% Step Time Lambda 16903500 338070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02119e+03 1.23091e+04 3.04153e+01 4.05079e+01 -9.13263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45228e+04 -1.53496e+04 -1.25798e+05 3.13074e+04 -9.44902e+04 Temperature Pressure (bar) Constr. rmsd 2.99470e+02 -2.75658e+00 1.88946e-04 DD step 16903999 load imb.: force 20.3% Step Time Lambda 16904000 338080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05293e+03 1.23373e+04 2.29044e+01 6.46954e+01 -9.03722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55476e+04 -1.54474e+04 -1.25889e+05 3.17689e+04 -9.41205e+04 Temperature Pressure (bar) Constr. rmsd 3.03885e+02 1.96138e+01 2.03294e-04 DD step 16904499 load imb.: force 18.6% Step Time Lambda 16904500 338090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05660e+03 1.21597e+04 3.31674e+01 6.27014e+01 -9.09754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44144e+04 -1.53352e+04 -1.25413e+05 3.15587e+04 -9.38541e+04 Temperature Pressure (bar) Constr. rmsd 3.01874e+02 8.79967e+01 1.89739e-04 DD step 16904999 load imb.: force 20.9% Step Time Lambda 16905000 338100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18911e+03 1.22183e+04 3.61962e+01 8.25167e+01 -9.11893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48882e+04 -1.52742e+04 -1.25826e+05 3.16533e+04 -9.41723e+04 Temperature Pressure (bar) Constr. rmsd 3.02779e+02 4.69956e+01 1.89274e-04 DD step 16905499 load imb.: force 17.7% Step Time Lambda 16905500 338110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15199e+03 1.24014e+04 3.82813e+01 4.64543e+01 -9.13945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50036e+04 -1.54898e+04 -1.26250e+05 3.18111e+04 -9.44386e+04 Temperature Pressure (bar) Constr. rmsd 3.04289e+02 -1.03065e+01 2.04278e-04 DD step 16905999 load imb.: force 20.6% Step Time Lambda 16906000 338120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95999e+03 1.22357e+04 2.77698e+01 6.64610e+01 -9.18037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55563e+04 -1.53335e+04 -1.27404e+05 3.15760e+04 -9.58276e+04 Temperature Pressure (bar) Constr. rmsd 3.02039e+02 1.86940e+01 1.98530e-04 DD step 16906499 load imb.: force 22.8% Step Time Lambda 16906500 338130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05768e+03 1.22608e+04 2.16911e+01 8.37398e+01 -9.11061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44282e+04 -1.53927e+04 -1.25503e+05 3.14312e+04 -9.40719e+04 Temperature Pressure (bar) Constr. rmsd 3.00655e+02 -1.40525e+01 1.93578e-04 DD step 16906999 load imb.: force 20.1% Step Time Lambda 16907000 338140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18113e+03 1.21814e+04 2.51505e+01 5.59464e+01 -9.12944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46072e+04 -1.53752e+04 -1.25833e+05 3.14702e+04 -9.43630e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 7.47249e+01 1.88877e-04 DD step 16907499 load imb.: force 20.3% Step Time Lambda 16907500 338150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06518e+03 1.22518e+04 1.75935e+01 7.75819e+01 -9.07823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43883e+04 -1.52216e+04 -1.24980e+05 3.12014e+04 -9.37786e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 1.49625e+01 1.92070e-04 DD step 16907999 load imb.: force 17.4% Step Time Lambda 16908000 338160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22496e+03 1.20837e+04 2.29213e+01 8.89927e+01 -9.12001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47417e+04 -1.52490e+04 -1.25770e+05 3.12399e+04 -9.45302e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 2.13696e+00 1.95251e-04 DD step 16908499 load imb.: force 19.1% Step Time Lambda 16908500 338170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09389e+03 1.21631e+04 2.06074e+01 5.54341e+01 -9.09669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46461e+04 -1.52510e+04 -1.25531e+05 3.11795e+04 -9.43515e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 8.83462e+01 1.96912e-04 DD step 16908999 load imb.: force 23.6% Step Time Lambda 16909000 338180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95118e+03 1.24633e+04 3.33569e+01 4.42406e+01 -9.13703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48067e+04 -1.53085e+04 -1.25993e+05 3.14031e+04 -9.45902e+04 Temperature Pressure (bar) Constr. rmsd 3.00386e+02 -7.14893e+01 1.94850e-04 DD step 16909499 load imb.: force 23.6% Step Time Lambda 16909500 338190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19597e+03 1.24375e+04 3.77052e+01 6.42725e+01 -9.17802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47043e+04 -1.55374e+04 -1.26286e+05 3.15591e+04 -9.47274e+04 Temperature Pressure (bar) Constr. rmsd 3.01878e+02 -2.10444e+01 1.86128e-04 DD step 16909999 load imb.: force 19.9% Step Time Lambda 16910000 338200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95286e+03 1.20918e+04 3.97989e+01 6.68578e+01 -9.13034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45485e+04 -1.53303e+04 -1.26031e+05 3.13983e+04 -9.46326e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 -1.12176e+01 2.02824e-04 DD step 16910499 load imb.: force 19.1% Step Time Lambda 16910500 338210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26703e+03 1.22062e+04 2.99433e+01 8.39164e+01 -9.07688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44938e+04 -1.53125e+04 -1.24988e+05 3.09631e+04 -9.40249e+04 Temperature Pressure (bar) Constr. rmsd 2.96177e+02 -2.44570e+01 1.98528e-04 DD step 16910999 load imb.: force 19.8% Step Time Lambda 16911000 338220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23847e+03 1.21393e+04 2.63085e+01 7.07326e+01 -9.07191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49319e+04 -1.52585e+04 -1.25435e+05 3.15044e+04 -9.39302e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 -5.56094e+01 1.93741e-04 DD step 16911499 load imb.: force 19.3% Step Time Lambda 16911500 338230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12152e+03 1.23893e+04 3.92950e+01 7.98481e+01 -9.10777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51738e+04 -1.52701e+04 -1.25892e+05 3.12672e+04 -9.46243e+04 Temperature Pressure (bar) Constr. rmsd 2.99086e+02 4.61308e+01 2.05663e-04 DD step 16911999 load imb.: force 20.7% Step Time Lambda 16912000 338240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06153e+03 1.23920e+04 3.75215e+01 5.95752e+01 -9.10258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47019e+04 -1.52893e+04 -1.25466e+05 3.15602e+04 -9.39062e+04 Temperature Pressure (bar) Constr. rmsd 3.01888e+02 9.23049e+01 2.08550e-04 DD step 16912499 load imb.: force 17.1% Step Time Lambda 16912500 338250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21250e+03 1.21269e+04 2.50122e+01 5.51707e+01 -9.12070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47319e+04 -1.52344e+04 -1.25754e+05 3.12933e+04 -9.44605e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 -3.16399e+01 1.96825e-04 DD step 16912999 load imb.: force 16.9% Step Time Lambda 16913000 338260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19987e+03 1.22063e+04 3.03387e+01 5.54450e+01 -9.14371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47873e+04 -1.53214e+04 -1.26054e+05 3.14790e+04 -9.45750e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 -1.31754e+00 1.89139e-04 DD step 16913499 load imb.: force 18.5% Step Time Lambda 16913500 338270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96558e+03 1.23097e+04 2.74768e+01 7.10236e+01 -9.10160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50006e+04 -1.52847e+04 -1.25928e+05 3.14100e+04 -9.45176e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 1.66787e+02 1.89069e-04 DD step 16913999 load imb.: force 17.0% Step Time Lambda 16914000 338280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15393e+03 1.23845e+04 2.62245e+01 7.75885e+01 -9.12275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51125e+04 -1.53918e+04 -1.26090e+05 3.15145e+04 -9.45752e+04 Temperature Pressure (bar) Constr. rmsd 3.01451e+02 -7.45807e+01 1.95057e-04 DD step 16914499 load imb.: force 19.6% Step Time Lambda 16914500 338290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88370e+03 1.20993e+04 1.87593e+01 3.91230e+01 -9.15328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43116e+04 -1.51399e+04 -1.25943e+05 3.13930e+04 -9.45505e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -4.21007e+01 1.95980e-04 DD step 16914999 load imb.: force 22.8% Step Time Lambda 16915000 338300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02016e+03 1.24217e+04 1.86874e+01 6.68901e+01 -9.14854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52822e+04 -1.53420e+04 -1.26582e+05 3.09949e+04 -9.55872e+04 Temperature Pressure (bar) Constr. rmsd 2.96481e+02 3.89725e+01 1.96410e-04 DD step 16915499 load imb.: force 20.7% Step Time Lambda 16915500 338310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15538e+03 1.21739e+04 2.47302e+01 6.66819e+01 -9.16320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44264e+04 -1.52647e+04 -1.25902e+05 3.07758e+04 -9.51266e+04 Temperature Pressure (bar) Constr. rmsd 2.94386e+02 -6.26639e+01 2.02835e-04 DD step 16915999 load imb.: force 18.5% Step Time Lambda 16916000 338320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01835e+03 1.22923e+04 3.64267e+01 8.93606e+01 -9.16851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42959e+04 -1.52469e+04 -1.25792e+05 3.11455e+04 -9.46460e+04 Temperature Pressure (bar) Constr. rmsd 2.97922e+02 -4.59253e+01 2.00277e-04 DD step 16916499 load imb.: force 18.2% Step Time Lambda 16916500 338330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15718e+03 1.24170e+04 2.57202e+01 9.49441e+01 -9.18865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48386e+04 -1.53161e+04 -1.26346e+05 3.14136e+04 -9.49327e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 -6.38484e+01 2.09456e-04 DD step 16916999 load imb.: force 21.0% Step Time Lambda 16917000 338340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27114e+03 1.23201e+04 1.39069e+01 7.91260e+01 -9.11884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51600e+04 -1.54945e+04 -1.26159e+05 3.13914e+04 -9.47673e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 4.86203e+01 1.90363e-04 DD step 16917499 load imb.: force 18.9% Step Time Lambda 16917500 338350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09512e+03 1.22914e+04 2.39621e+01 7.19451e+01 -9.15643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52334e+04 -1.52527e+04 -1.26568e+05 3.13184e+04 -9.52496e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 -3.49368e+01 1.88722e-04 DD step 16917999 load imb.: force 20.1% Step Time Lambda 16918000 338360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10132e+03 1.21811e+04 3.62336e+01 8.50684e+01 -9.09787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48421e+04 -1.53077e+04 -1.25725e+05 3.15234e+04 -9.42014e+04 Temperature Pressure (bar) Constr. rmsd 3.01537e+02 -5.57478e+00 1.98452e-04 DD step 16918499 load imb.: force 21.7% Step Time Lambda 16918500 338370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18931e+03 1.22963e+04 1.79404e+01 5.75305e+01 -9.08251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50565e+04 -1.53531e+04 -1.25674e+05 3.13031e+04 -9.43706e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 -8.18074e+00 1.91924e-04 DD step 16918999 load imb.: force 19.9% Step Time Lambda 16919000 338380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27865e+03 1.23099e+04 4.75026e+01 4.96081e+01 -9.14837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58215e+04 -1.54373e+04 -1.27057e+05 3.17276e+04 -9.53291e+04 Temperature Pressure (bar) Constr. rmsd 3.03490e+02 7.62626e+01 1.95993e-04 DD step 16919499 load imb.: force 17.5% Step Time Lambda 16919500 338390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17115e+03 1.23520e+04 2.43074e+01 4.32074e+01 -9.10068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53114e+04 -1.53756e+04 -1.26103e+05 3.15813e+04 -9.45219e+04 Temperature Pressure (bar) Constr. rmsd 3.02091e+02 -4.13407e+01 1.95705e-04 DD step 16919999 load imb.: force 20.5% Step Time Lambda 16920000 338400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15325e+03 1.21190e+04 3.58917e+01 7.50595e+01 -9.14597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45241e+04 -1.52357e+04 -1.25836e+05 3.12316e+04 -9.46046e+04 Temperature Pressure (bar) Constr. rmsd 2.98745e+02 -7.84357e+01 1.93647e-04 DD step 16920499 load imb.: force 20.4% Step Time Lambda 16920500 338410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08875e+03 1.21322e+04 2.82677e+01 5.69716e+01 -9.11669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43393e+04 -1.51752e+04 -1.25375e+05 3.10337e+04 -9.43414e+04 Temperature Pressure (bar) Constr. rmsd 2.96852e+02 4.01232e+01 1.91732e-04 DD step 16920999 load imb.: force 19.4% Step Time Lambda 16921000 338420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10966e+03 1.23564e+04 2.59850e+01 5.52615e+01 -9.08744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52583e+04 -1.52716e+04 -1.25857e+05 3.15788e+04 -9.42781e+04 Temperature Pressure (bar) Constr. rmsd 3.02067e+02 -4.44146e+01 2.03186e-04 DD step 16921499 load imb.: force 19.2% Step Time Lambda 16921500 338430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00418e+03 1.20437e+04 2.92273e+01 6.09400e+01 -9.10547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38856e+04 -1.51833e+04 -1.24986e+05 3.13898e+04 -9.35959e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 -3.77919e+01 1.91912e-04 DD step 16921999 load imb.: force 18.6% Step Time Lambda 16922000 338440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96612e+03 1.20477e+04 1.92361e+01 5.00286e+01 -9.07483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40408e+04 -1.51403e+04 -1.24846e+05 3.10548e+04 -9.37914e+04 Temperature Pressure (bar) Constr. rmsd 2.97054e+02 -3.64016e+01 1.89663e-04 DD step 16922499 load imb.: force 18.8% Step Time Lambda 16922500 338450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19372e+03 1.23167e+04 1.72185e+01 8.12725e+01 -9.08476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53421e+04 -1.54127e+04 -1.25994e+05 3.17786e+04 -9.42149e+04 Temperature Pressure (bar) Constr. rmsd 3.03978e+02 2.49626e+01 2.00920e-04 DD step 16922999 load imb.: force 19.8% Step Time Lambda 16923000 338460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05317e+03 1.21355e+04 2.68906e+01 8.43531e+01 -9.14889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51956e+04 -1.53457e+04 -1.26730e+05 3.14317e+04 -9.52986e+04 Temperature Pressure (bar) Constr. rmsd 3.00659e+02 3.50917e+01 1.93562e-04 DD step 16923499 load imb.: force 22.1% Step Time Lambda 16923500 338470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15626e+03 1.20976e+04 1.92831e+01 5.49971e+01 -9.10555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45190e+04 -1.52554e+04 -1.25502e+05 3.11754e+04 -9.43264e+04 Temperature Pressure (bar) Constr. rmsd 2.98207e+02 1.02131e+02 1.89225e-04 DD step 16923999 load imb.: force 19.2% Step Time Lambda 16924000 338480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94870e+03 1.22517e+04 2.64145e+01 4.92466e+01 -9.11845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52151e+04 -1.53496e+04 -1.26473e+05 3.14049e+04 -9.50683e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 2.25114e+01 2.05819e-04 DD step 16924499 load imb.: force 16.7% Step Time Lambda 16924500 338490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02627e+03 1.21234e+04 3.45366e+01 5.66003e+01 -9.09995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46104e+04 -1.51449e+04 -1.25514e+05 3.20405e+04 -9.34735e+04 Temperature Pressure (bar) Constr. rmsd 3.06483e+02 7.76956e+00 1.95676e-04 DD step 16924999 load imb.: force 21.5% Step Time Lambda 16925000 338500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99408e+03 1.21954e+04 2.17084e+01 4.72022e+01 -9.16578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41871e+04 -1.51013e+04 -1.25688e+05 3.09977e+04 -9.46901e+04 Temperature Pressure (bar) Constr. rmsd 2.96508e+02 -4.88885e-01 1.91931e-04 DD step 16925499 load imb.: force 20.5% Step Time Lambda 16925500 338510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93763e+03 1.22117e+04 2.63885e+01 5.30292e+01 -9.07318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49780e+04 -1.53217e+04 -1.25803e+05 3.12730e+04 -9.45298e+04 Temperature Pressure (bar) Constr. rmsd 2.99142e+02 5.19942e+01 1.92909e-04 DD step 16925999 load imb.: force 22.6% Step Time Lambda 16926000 338520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06525e+03 1.24457e+04 2.80596e+01 6.70977e+01 -9.12150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54334e+04 -1.54301e+04 -1.26472e+05 3.13055e+04 -9.51669e+04 Temperature Pressure (bar) Constr. rmsd 2.99453e+02 -1.85596e+01 1.96503e-04 DD step 16926499 load imb.: force 17.8% Step Time Lambda 16926500 338530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10588e+03 1.23658e+04 2.87221e+01 6.73817e+01 -9.08621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51088e+04 -1.53480e+04 -1.25751e+05 3.11722e+04 -9.45789e+04 Temperature Pressure (bar) Constr. rmsd 2.98177e+02 -3.32254e+01 1.99552e-04 DD step 16926999 load imb.: force 24.7% Step Time Lambda 16927000 338540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99554e+03 1.22074e+04 2.18963e+01 6.84965e+01 -9.07957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52604e+04 -1.51068e+04 -1.25870e+05 3.13897e+04 -9.44799e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 6.54445e+00 1.98699e-04 DD step 16927499 load imb.: force 22.6% Step Time Lambda 16927500 338550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97209e+03 1.20689e+04 3.38461e+01 5.61957e+01 -9.09085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45767e+04 -1.52164e+04 -1.25570e+05 3.10283e+04 -9.45422e+04 Temperature Pressure (bar) Constr. rmsd 2.96801e+02 1.17720e+02 1.84023e-04 DD step 16927999 load imb.: force 19.8% Step Time Lambda 16928000 338560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04001e+03 1.21700e+04 2.15936e+01 4.49031e+01 -9.07444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48188e+04 -1.52616e+04 -1.25548e+05 3.12275e+04 -9.43209e+04 Temperature Pressure (bar) Constr. rmsd 2.98706e+02 -8.25869e+00 1.98459e-04 DD step 16928499 load imb.: force 22.4% Step Time Lambda 16928500 338570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95665e+03 1.24406e+04 1.50006e+01 5.49904e+01 -9.10206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49410e+04 -1.53777e+04 -1.25872e+05 3.15345e+04 -9.43376e+04 Temperature Pressure (bar) Constr. rmsd 3.01642e+02 -6.46947e-01 2.05571e-04 DD step 16928999 load imb.: force 20.0% Step Time Lambda 16929000 338580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09942e+03 1.22122e+04 2.62770e+01 5.02547e+01 -9.13278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46876e+04 -1.52719e+04 -1.25899e+05 3.16379e+04 -9.42612e+04 Temperature Pressure (bar) Constr. rmsd 3.02632e+02 -2.07807e+01 1.86274e-04 DD step 16929499 load imb.: force 20.9% Step Time Lambda 16929500 338590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17024e+03 1.21867e+04 2.84711e+01 5.30315e+01 -9.14449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46691e+04 -1.53715e+04 -1.26047e+05 3.14540e+04 -9.45931e+04 Temperature Pressure (bar) Constr. rmsd 3.00873e+02 6.42872e+00 1.85124e-04 DD step 16929999 load imb.: force 17.8% Step Time Lambda 16930000 338600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10731e+03 1.21397e+04 4.95667e+01 5.75816e+01 -9.07784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52776e+04 -1.53011e+04 -1.26003e+05 3.14508e+04 -9.45522e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 3.39916e+01 1.93587e-04 DD step 16930499 load imb.: force 19.5% Step Time Lambda 16930500 338610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17443e+03 1.20287e+04 2.40089e+01 6.40593e+01 -9.10380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42935e+04 -1.51899e+04 -1.25230e+05 3.12499e+04 -9.39803e+04 Temperature Pressure (bar) Constr. rmsd 2.98920e+02 3.92721e+01 2.01706e-04 DD step 16930999 load imb.: force 22.3% Step Time Lambda 16931000 338620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96802e+03 1.22987e+04 3.38161e+01 5.40048e+01 -9.13480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53077e+04 -1.54907e+04 -1.26792e+05 3.14641e+04 -9.53277e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 -1.55258e+01 1.95863e-04 DD step 16931499 load imb.: force 22.3% Step Time Lambda 16931500 338630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08273e+03 1.23648e+04 3.00415e+01 5.86904e+01 -9.09910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47878e+04 -1.52839e+04 -1.25526e+05 3.15603e+04 -9.39660e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 -8.04626e+01 2.00414e-04 DD step 16931999 load imb.: force 21.2% Step Time Lambda 16932000 338640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33723e+03 1.25034e+04 3.20336e+01 7.69789e+01 -9.13908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51855e+04 -1.55238e+04 -1.26150e+05 3.11429e+04 -9.50075e+04 Temperature Pressure (bar) Constr. rmsd 2.97897e+02 -7.71678e+01 2.00785e-04 DD step 16932499 load imb.: force 22.8% Step Time Lambda 16932500 338650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28002e+03 1.21426e+04 2.59076e+01 4.89013e+01 -9.13728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39766e+04 -1.52956e+04 -1.25148e+05 3.11624e+04 -9.39851e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 -5.49749e+01 1.96233e-04 DD step 16932999 load imb.: force 19.1% Step Time Lambda 16933000 338660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07630e+03 1.24035e+04 2.63487e+01 6.62022e+01 -9.11745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58153e+04 -1.52782e+04 -1.26696e+05 3.14624e+04 -9.52333e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 5.29291e+00 1.75631e-04 DD step 16933499 load imb.: force 20.7% Step Time Lambda 16933500 338670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03787e+03 1.21914e+04 2.08215e+01 8.59140e+01 -9.12066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49293e+04 -1.52595e+04 -1.26059e+05 3.14056e+04 -9.46538e+04 Temperature Pressure (bar) Constr. rmsd 3.00410e+02 -2.46479e+01 1.93337e-04 DD step 16933999 load imb.: force 16.5% Step Time Lambda 16934000 338680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11569e+03 1.20499e+04 1.90686e+01 4.31207e+01 -9.11318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41550e+04 -1.51603e+04 -1.25219e+05 3.12612e+04 -9.39581e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 1.61505e+01 2.07605e-04 DD step 16934499 load imb.: force 19.6% Step Time Lambda 16934500 338690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09741e+03 1.21105e+04 3.06167e+01 6.47312e+01 -9.11076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41621e+04 -1.51459e+04 -1.25112e+05 3.13375e+04 -9.37749e+04 Temperature Pressure (bar) Constr. rmsd 2.99759e+02 8.45167e+00 2.03085e-04 DD step 16934999 load imb.: force 21.0% Step Time Lambda 16935000 338700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21263e+03 1.21718e+04 2.79806e+01 6.75169e+01 -9.10141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46943e+04 -1.52290e+04 -1.25457e+05 3.22011e+04 -9.32564e+04 Temperature Pressure (bar) Constr. rmsd 3.08019e+02 3.66110e+01 2.14928e-04 DD step 16935499 load imb.: force 20.7% Step Time Lambda 16935500 338710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17607e+03 1.21347e+04 2.37303e+01 7.65499e+01 -9.11113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49769e+04 -1.52700e+04 -1.25947e+05 3.15233e+04 -9.44239e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 1.01304e+00 2.10526e-04 DD step 16935999 load imb.: force 19.6% Step Time Lambda 16936000 338720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99869e+03 1.21330e+04 1.71631e+01 8.28530e+01 -9.13454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46994e+04 -1.52023e+04 -1.26015e+05 3.13743e+04 -9.46410e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 -9.18744e+01 1.95326e-04 DD step 16936499 load imb.: force 20.5% Step Time Lambda 16936500 338730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00040e+03 1.22005e+04 2.54632e+01 4.74641e+01 -9.14137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41508e+04 -1.52049e+04 -1.25496e+05 3.15619e+04 -9.39336e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 5.58448e+01 2.02558e-04 DD step 16936999 load imb.: force 16.5% Step Time Lambda 16937000 338740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00008e+03 1.25057e+04 1.07776e+01 4.57158e+01 -9.11476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50344e+04 -1.53552e+04 -1.25975e+05 3.05375e+04 -9.54374e+04 Temperature Pressure (bar) Constr. rmsd 2.92106e+02 -7.50047e+00 1.88810e-04 DD step 16937499 load imb.: force 17.7% Step Time Lambda 16937500 338750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06569e+03 1.21752e+04 2.62217e+01 7.35239e+01 -9.10707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48429e+04 -1.52847e+04 -1.25858e+05 3.14127e+04 -9.44450e+04 Temperature Pressure (bar) Constr. rmsd 3.00477e+02 3.85937e+01 1.94491e-04 DD step 16937999 load imb.: force 16.5% Step Time Lambda 16938000 338760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14063e+03 1.22522e+04 2.95693e+01 6.90197e+01 -9.16023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47402e+04 -1.52791e+04 -1.26130e+05 3.21247e+04 -9.40055e+04 Temperature Pressure (bar) Constr. rmsd 3.07288e+02 8.54796e+00 2.09733e-04 DD step 16938499 load imb.: force 19.5% Step Time Lambda 16938500 338770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07104e+03 1.21544e+04 2.93822e+01 4.61884e+01 -9.09494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48716e+04 -1.52908e+04 -1.25811e+05 3.11795e+04 -9.46314e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 -5.09115e+01 2.00446e-04 DD step 16938999 load imb.: force 20.9% Step Time Lambda 16939000 338780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93392e+03 1.22213e+04 2.15702e+01 6.04315e+01 -9.11424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54536e+04 -1.52598e+04 -1.26618e+05 3.17082e+04 -9.49103e+04 Temperature Pressure (bar) Constr. rmsd 3.03304e+02 -1.90638e+01 1.90949e-04 DD step 16939499 load imb.: force 22.4% Step Time Lambda 16939500 338790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00465e+03 1.21678e+04 2.24963e+01 5.93368e+01 -9.12082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51594e+04 -1.52643e+04 -1.26378e+05 3.21320e+04 -9.42457e+04 Temperature Pressure (bar) Constr. rmsd 3.07358e+02 2.72727e+01 1.99590e-04 DD step 16939999 load imb.: force 22.0% Step Time Lambda 16940000 338800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07678e+03 1.18772e+04 2.94111e+01 6.91076e+01 -9.08813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39756e+04 -1.50675e+04 -1.24872e+05 3.16059e+04 -9.32660e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 -7.73072e+01 1.95996e-04 DD step 16940499 load imb.: force 19.4% Step Time Lambda 16940500 338810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89966e+03 1.21601e+04 2.36632e+01 5.68568e+01 -9.12238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46968e+04 -1.51764e+04 -1.25957e+05 3.12982e+04 -9.46585e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 3.02711e+01 1.91257e-04 DD step 16940999 load imb.: force 18.6% Step Time Lambda 16941000 338820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09997e+03 1.22415e+04 2.09977e+01 6.67704e+01 -9.10398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48811e+04 -1.53342e+04 -1.25826e+05 3.15843e+04 -9.42415e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 7.79822e+01 1.99832e-04 DD step 16941499 load imb.: force 19.8% Step Time Lambda 16941500 338830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08379e+03 1.22201e+04 3.14220e+01 9.52518e+01 -9.16935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50421e+04 -1.53359e+04 -1.26641e+05 3.16874e+04 -9.49535e+04 Temperature Pressure (bar) Constr. rmsd 3.03106e+02 1.26787e+00 1.97426e-04 DD step 16941999 load imb.: force 21.2% Step Time Lambda 16942000 338840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94509e+03 1.22840e+04 3.21515e+01 5.07246e+01 -9.08889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50669e+04 -1.54237e+04 -1.26068e+05 3.13796e+04 -9.46880e+04 Temperature Pressure (bar) Constr. rmsd 3.00161e+02 -2.23732e+01 1.86041e-04 DD step 16942499 load imb.: force 17.1% Step Time Lambda 16942500 338850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12628e+03 1.21962e+04 2.98429e+01 6.57613e+01 -9.14538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41845e+04 -1.52712e+04 -1.25491e+05 3.14721e+04 -9.40193e+04 Temperature Pressure (bar) Constr. rmsd 3.01046e+02 4.19859e+01 2.12331e-04 DD step 16942999 load imb.: force 24.0% Step Time Lambda 16943000 338860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15077e+03 1.20791e+04 3.62912e+01 7.57376e+01 -9.10156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48403e+04 -1.52327e+04 -1.25747e+05 3.13931e+04 -9.43537e+04 Temperature Pressure (bar) Constr. rmsd 3.00290e+02 1.69735e+01 1.88354e-04 DD step 16943499 load imb.: force 21.4% Step Time Lambda 16943500 338870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16557e+03 1.24720e+04 3.23951e+01 6.47076e+01 -9.19219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47227e+04 -1.53851e+04 -1.26295e+05 3.13511e+04 -9.49440e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 3.09605e+01 1.95555e-04 DD step 16943999 load imb.: force 18.4% Step Time Lambda 16944000 338880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92263e+03 1.21261e+04 3.46914e+01 4.08346e+01 -9.12892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43012e+04 -1.52761e+04 -1.25742e+05 3.14563e+04 -9.42859e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 -4.45238e+01 2.00403e-04 DD step 16944499 load imb.: force 23.0% Step Time Lambda 16944500 338890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00317e+03 1.21940e+04 2.36167e+01 6.27448e+01 -9.13648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43859e+04 -1.52695e+04 -1.25737e+05 3.15798e+04 -9.41570e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 -6.90067e+01 1.95139e-04 DD step 16944999 load imb.: force 20.6% Step Time Lambda 16945000 338900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86068e+03 1.23731e+04 3.28535e+01 5.60197e+01 -9.15513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50923e+04 -1.52225e+04 -1.26543e+05 3.11795e+04 -9.53639e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 -1.04971e+01 1.91894e-04 DD step 16945499 load imb.: force 17.0% Step Time Lambda 16945500 338910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06075e+03 1.20768e+04 1.63631e+01 4.12350e+01 -9.09411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47088e+04 -1.52376e+04 -1.25692e+05 3.12759e+04 -9.44164e+04 Temperature Pressure (bar) Constr. rmsd 2.99169e+02 2.02072e+01 1.89561e-04 DD step 16945999 load imb.: force 18.2% Step Time Lambda 16946000 338920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19530e+03 1.21496e+04 2.68221e+01 6.46008e+01 -9.10337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48725e+04 -1.52254e+04 -1.25695e+05 3.18154e+04 -9.38799e+04 Temperature Pressure (bar) Constr. rmsd 3.04330e+02 -1.07275e+01 2.08859e-04 DD step 16946499 load imb.: force 19.1% Step Time Lambda 16946500 338930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87302e+03 1.23174e+04 3.47885e+01 6.45013e+01 -9.13123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49332e+04 -1.52127e+04 -1.26168e+05 3.15319e+04 -9.46365e+04 Temperature Pressure (bar) Constr. rmsd 3.01618e+02 -3.10195e+01 1.91216e-04 DD step 16946999 load imb.: force 19.1% Step Time Lambda 16947000 338940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02239e+03 1.22810e+04 3.30559e+01 5.73760e+01 -9.14544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51706e+04 -1.53988e+04 -1.26630e+05 3.15788e+04 -9.50512e+04 Temperature Pressure (bar) Constr. rmsd 3.02067e+02 -1.14030e+02 1.95730e-04 DD step 16947499 load imb.: force 18.1% Step Time Lambda 16947500 338950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07283e+03 1.22008e+04 3.02666e+01 6.61836e+01 -9.14835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42178e+04 -1.52439e+04 -1.25575e+05 3.11719e+04 -9.44032e+04 Temperature Pressure (bar) Constr. rmsd 2.98175e+02 1.85150e+01 1.93735e-04 DD step 16947999 load imb.: force 19.4% Step Time Lambda 16948000 338960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16283e+03 1.23469e+04 2.14192e+01 5.19952e+01 -9.10794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54442e+04 -1.53004e+04 -1.26241e+05 3.10243e+04 -9.52166e+04 Temperature Pressure (bar) Constr. rmsd 2.96763e+02 2.92932e+01 1.89653e-04 DD step 16948499 load imb.: force 21.1% Step Time Lambda 16948500 338970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90727e+03 1.21504e+04 2.06359e+01 7.50058e+01 -9.08485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.50471e+04 -1.25646e+05 3.15606e+04 -9.40854e+04 Temperature Pressure (bar) Constr. rmsd 3.01893e+02 1.11882e+02 2.02194e-04 DD step 16948999 load imb.: force 19.6% Step Time Lambda 16949000 338980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19225e+03 1.25238e+04 2.31590e+01 7.84632e+01 -9.11115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53898e+04 -1.53421e+04 -1.26026e+05 3.16185e+04 -9.44073e+04 Temperature Pressure (bar) Constr. rmsd 3.02446e+02 1.42221e+01 2.02522e-04 DD step 16949499 load imb.: force 19.1% Step Time Lambda 16949500 338990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03571e+03 1.21641e+04 3.24150e+01 6.50847e+01 -9.06907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49211e+04 -1.51483e+04 -1.25463e+05 3.10666e+04 -9.43961e+04 Temperature Pressure (bar) Constr. rmsd 2.97167e+02 3.29040e+00 1.86191e-04 DD step 16949999 load imb.: force 20.6% Step Time Lambda 16950000 339000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17569e+03 1.22005e+04 3.48992e+01 6.77393e+01 -9.13548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42563e+04 -1.53455e+04 -1.25478e+05 3.09453e+04 -9.45326e+04 Temperature Pressure (bar) Constr. rmsd 2.96007e+02 -2.64920e+01 1.92621e-04 DD step 16950499 load imb.: force 18.0% Step Time Lambda 16950500 339010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18969e+03 1.22630e+04 2.66525e+01 7.20196e+01 -9.13350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50520e+04 -1.53109e+04 -1.26147e+05 3.13898e+04 -9.47567e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 8.29211e+00 1.85889e-04 DD step 16950999 load imb.: force 18.7% Step Time Lambda 16951000 339020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20558e+03 1.24651e+04 2.28083e+01 7.33741e+01 -9.08745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47678e+04 -1.53714e+04 -1.25247e+05 3.11723e+04 -9.40745e+04 Temperature Pressure (bar) Constr. rmsd 2.98178e+02 -5.60854e+01 1.98264e-04 DD step 16951499 load imb.: force 21.1% Step Time Lambda 16951500 339030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08272e+03 1.24015e+04 3.46273e+01 5.38046e+01 -9.05753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51817e+04 -1.53150e+04 -1.25499e+05 3.16718e+04 -9.38275e+04 Temperature Pressure (bar) Constr. rmsd 3.02957e+02 7.85726e+00 1.94952e-04 DD step 16951999 load imb.: force 17.7% Step Time Lambda 16952000 339040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99516e+03 1.22270e+04 3.41394e+01 7.49230e+01 -9.08051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43137e+04 -1.52809e+04 -1.25068e+05 3.08787e+04 -9.41897e+04 Temperature Pressure (bar) Constr. rmsd 2.95370e+02 -6.39641e+01 1.92560e-04 DD step 16952499 load imb.: force 17.1% Step Time Lambda 16952500 339050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08512e+03 1.23990e+04 2.56159e+01 5.61888e+01 -9.04757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56344e+04 -1.53920e+04 -1.25936e+05 3.15198e+04 -9.44165e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 4.66932e+01 1.94578e-04 DD step 16952999 load imb.: force 21.1% Step Time Lambda 16953000 339060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98073e+03 1.22457e+04 1.63029e+01 6.60219e+01 -9.04927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52413e+04 -1.53050e+04 -1.25730e+05 3.18158e+04 -9.39143e+04 Temperature Pressure (bar) Constr. rmsd 3.04334e+02 9.39809e+01 1.98730e-04 DD step 16953499 load imb.: force 20.2% Step Time Lambda 16953500 339070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04737e+03 1.20988e+04 2.93667e+01 6.02875e+01 -9.11062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47978e+04 -1.51612e+04 -1.25829e+05 3.15691e+04 -9.42602e+04 Temperature Pressure (bar) Constr. rmsd 3.01974e+02 6.79728e+01 2.03486e-04 DD step 16953999 load imb.: force 18.8% Step Time Lambda 16954000 339080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21784e+03 1.22890e+04 3.29978e+01 5.73223e+01 -9.13123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49866e+04 -1.53335e+04 -1.26035e+05 3.15482e+04 -9.44870e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 -1.13876e+01 1.95367e-04 DD step 16954499 load imb.: force 17.3% Step Time Lambda 16954500 339090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08046e+03 1.23139e+04 3.25691e+01 7.13394e+01 -9.14975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41044e+04 -1.51537e+04 -1.25257e+05 3.12369e+04 -9.40204e+04 Temperature Pressure (bar) Constr. rmsd 2.98796e+02 -1.92488e+01 1.92714e-04 DD step 16954999 load imb.: force 19.3% Step Time Lambda 16955000 339100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15351e+03 1.23024e+04 1.86333e+01 9.63300e+01 -9.07685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51136e+04 -1.52913e+04 -1.25602e+05 3.14639e+04 -9.41386e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 -1.15913e+01 1.97404e-04 DD step 16955499 load imb.: force 20.2% Step Time Lambda 16955500 339110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96843e+03 1.22612e+04 3.94943e+01 7.20784e+01 -9.09424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51948e+04 -1.51881e+04 -1.25984e+05 3.15996e+04 -9.43845e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 4.53348e+01 2.00681e-04 DD step 16955999 load imb.: force 19.3% Step Time Lambda 16956000 339120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16147e+03 1.22530e+04 2.28095e+01 6.36128e+01 -9.14567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42567e+04 -1.52194e+04 -1.25432e+05 3.14635e+04 -9.39684e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 -5.30359e+01 1.91371e-04 DD step 16956499 load imb.: force 19.0% Step Time Lambda 16956500 339130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06126e+03 1.23359e+04 4.98974e+01 5.59927e+01 -9.06016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52212e+04 -1.53018e+04 -1.25622e+05 3.13279e+04 -9.42937e+04 Temperature Pressure (bar) Constr. rmsd 2.99666e+02 6.58512e+01 2.07473e-04 DD step 16956999 load imb.: force 20.6% Step Time Lambda 16957000 339140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00584e+03 1.23408e+04 2.64591e+01 4.67055e+01 -9.06957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48470e+04 -1.51626e+04 -1.25285e+05 3.08707e+04 -9.44148e+04 Temperature Pressure (bar) Constr. rmsd 2.95293e+02 -2.74341e+01 1.89004e-04 DD step 16957499 load imb.: force 21.1% Step Time Lambda 16957500 339150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07312e+03 1.22682e+04 2.43809e+01 5.96665e+01 -9.07610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49813e+04 -1.53707e+04 -1.25688e+05 3.15528e+04 -9.41349e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 5.72831e+01 2.10417e-04 DD step 16957999 load imb.: force 20.0% Step Time Lambda 16958000 339160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78424e+03 1.23463e+04 2.78889e+01 5.09490e+01 -9.05340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52367e+04 -1.52059e+04 -1.25767e+05 3.12445e+04 -9.45227e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 8.59681e+01 2.01583e-04 DD step 16958499 load imb.: force 19.8% Step Time Lambda 16958500 339170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95110e+03 1.22212e+04 4.46469e+01 5.58329e+01 -9.08821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51357e+04 -1.52708e+04 -1.26016e+05 3.16957e+04 -9.43201e+04 Temperature Pressure (bar) Constr. rmsd 3.03184e+02 4.26408e+01 1.92791e-04 DD step 16958999 load imb.: force 19.4% Step Time Lambda 16959000 339180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95173e+03 1.24110e+04 2.67104e+01 5.42000e+01 -9.05309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52213e+04 -1.52667e+04 -1.25575e+05 3.17080e+04 -9.38672e+04 Temperature Pressure (bar) Constr. rmsd 3.03302e+02 1.48264e+01 1.96570e-04 DD step 16959499 load imb.: force 21.5% Step Time Lambda 16959500 339190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02721e+03 1.21588e+04 3.35459e+01 6.22202e+01 -9.08105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45840e+04 -1.53668e+04 -1.25480e+05 3.09255e+04 -9.45541e+04 Temperature Pressure (bar) Constr. rmsd 2.95817e+02 8.50380e+00 1.79621e-04 DD step 16959999 load imb.: force 18.5% Step Time Lambda 16960000 339200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06417e+03 1.23704e+04 2.87787e+01 6.29589e+01 -9.08355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44257e+04 -1.52841e+04 -1.25019e+05 3.16298e+04 -9.33891e+04 Temperature Pressure (bar) Constr. rmsd 3.02555e+02 2.17421e+01 2.01224e-04 DD step 16960499 load imb.: force 18.4% Step Time Lambda 16960500 339210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19074e+03 1.23965e+04 2.72173e+01 6.38772e+01 -9.08458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47737e+04 -1.53403e+04 -1.25281e+05 3.11068e+04 -9.41747e+04 Temperature Pressure (bar) Constr. rmsd 2.97551e+02 -4.78131e+01 2.00572e-04 DD step 16960999 load imb.: force 20.7% Step Time Lambda 16961000 339220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01206e+03 1.21379e+04 2.16676e+01 6.61297e+01 -9.04719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51471e+04 -1.52203e+04 -1.25602e+05 3.11945e+04 -9.44071e+04 Temperature Pressure (bar) Constr. rmsd 2.98391e+02 1.07607e+00 1.95549e-04 DD step 16961499 load imb.: force 18.7% Step Time Lambda 16961500 339230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99248e+03 1.22408e+04 3.23875e+01 6.02915e+01 -9.12830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42334e+04 -1.52011e+04 -1.25392e+05 3.16027e+04 -9.37889e+04 Temperature Pressure (bar) Constr. rmsd 3.02295e+02 5.89917e+01 1.97565e-04 DD step 16961999 load imb.: force 19.2% Step Time Lambda 16962000 339240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22297e+03 1.21708e+04 3.28248e+01 4.45529e+01 -9.13694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39384e+04 -1.52154e+04 -1.25052e+05 3.12795e+04 -9.37726e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 -2.40724e+01 1.89805e-04 DD step 16962499 load imb.: force 17.9% Step Time Lambda 16962500 339250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11360e+03 1.23761e+04 3.10208e+01 7.89358e+01 -9.11829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48967e+04 -1.53101e+04 -1.25790e+05 3.17417e+04 -9.40484e+04 Temperature Pressure (bar) Constr. rmsd 3.03625e+02 5.47825e+01 1.88239e-04 DD step 16962999 load imb.: force 18.6% Step Time Lambda 16963000 339260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97016e+03 1.21110e+04 3.89849e+01 4.90689e+01 -9.07294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50531e+04 -1.52035e+04 -1.25817e+05 3.09593e+04 -9.48575e+04 Temperature Pressure (bar) Constr. rmsd 2.96141e+02 1.23059e+01 1.80349e-04 DD step 16963499 load imb.: force 20.7% Step Time Lambda 16963500 339270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10348e+03 1.22727e+04 3.73854e+01 6.97658e+01 -9.12685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47276e+04 -1.52568e+04 -1.25769e+05 3.13539e+04 -9.44156e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 3.32140e+01 1.98082e-04 DD step 16963999 load imb.: force 16.3% Step Time Lambda 16964000 339280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06715e+03 1.21143e+04 2.07302e+01 5.04001e+01 -9.11846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38772e+04 -1.52762e+04 -1.25085e+05 3.11959e+04 -9.38895e+04 Temperature Pressure (bar) Constr. rmsd 2.98404e+02 -1.56239e+02 1.93079e-04 DD step 16964499 load imb.: force 19.0% Step Time Lambda 16964500 339290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84672e+03 1.22453e+04 2.31848e+01 5.88687e+01 -9.10986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45771e+04 -1.51461e+04 -1.25648e+05 3.11457e+04 -9.45020e+04 Temperature Pressure (bar) Constr. rmsd 2.97924e+02 -1.18011e+02 1.94556e-04 DD step 16964999 load imb.: force 18.4% Step Time Lambda 16965000 339300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05881e+03 1.21975e+04 3.80329e+01 6.78516e+01 -9.13766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47899e+04 -1.53388e+04 -1.26143e+05 3.13582e+04 -9.47849e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 5.24443e+01 1.97292e-04 DD step 16965499 load imb.: force 19.1% Step Time Lambda 16965500 339310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05058e+03 1.20271e+04 2.56599e+01 7.07001e+01 -9.15439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39258e+04 -1.51624e+04 -1.25458e+05 3.18108e+04 -9.36472e+04 Temperature Pressure (bar) Constr. rmsd 3.04286e+02 1.06986e+01 1.94915e-04 DD step 16965999 load imb.: force 19.8% Step Time Lambda 16966000 339320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11462e+03 1.22042e+04 2.54553e+01 6.67628e+01 -9.17137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52326e+04 -1.53314e+04 -1.26867e+05 3.15953e+04 -9.52713e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 5.06208e+01 2.04030e-04 DD step 16966499 load imb.: force 17.2% Step Time Lambda 16966500 339330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19203e+03 1.21336e+04 2.88411e+01 7.44897e+01 -9.09552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48172e+04 -1.52877e+04 -1.25631e+05 3.19121e+04 -9.37191e+04 Temperature Pressure (bar) Constr. rmsd 3.05255e+02 1.24883e+02 2.10659e-04 DD step 16966999 load imb.: force 17.4% Step Time Lambda 16967000 339340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03925e+03 1.22011e+04 2.41106e+01 3.77504e+01 -9.11059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48014e+04 -1.51892e+04 -1.25794e+05 3.16100e+04 -9.41842e+04 Temperature Pressure (bar) Constr. rmsd 3.02365e+02 1.01678e+02 1.85276e-04 DD step 16967499 load imb.: force 15.1% Step Time Lambda 16967500 339350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94029e+03 1.23548e+04 2.83719e+01 7.40508e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48459e+04 -1.52721e+04 -1.25849e+05 3.14426e+04 -9.44066e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 5.36910e+01 1.98247e-04 DD step 16967999 load imb.: force 18.1% Step Time Lambda 16968000 339360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89730e+03 1.24290e+04 3.30573e+01 5.22064e+01 -9.09290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46552e+04 -1.53231e+04 -1.25496e+05 3.16782e+04 -9.38176e+04 Temperature Pressure (bar) Constr. rmsd 3.03017e+02 -7.74013e+01 2.01245e-04 DD step 16968499 load imb.: force 21.1% Step Time Lambda 16968500 339370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98697e+03 1.20438e+04 2.41339e+01 7.59754e+01 -9.09092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44904e+04 -1.51389e+04 -1.25408e+05 3.12672e+04 -9.41403e+04 Temperature Pressure (bar) Constr. rmsd 2.99086e+02 1.27958e+02 1.95767e-04 DD step 16968999 load imb.: force 21.0% Step Time Lambda 16969000 339380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94350e+03 1.20203e+04 3.82836e+01 5.75161e+01 -9.17054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44063e+04 -1.50324e+04 -1.26084e+05 3.13334e+04 -9.47511e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 -7.76807e+01 2.10987e-04 DD step 16969499 load imb.: force 21.5% Step Time Lambda 16969500 339390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07668e+03 1.20947e+04 4.08237e+01 5.75633e+01 -9.13691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44371e+04 -1.52877e+04 -1.25824e+05 3.13502e+04 -9.44740e+04 Temperature Pressure (bar) Constr. rmsd 2.99880e+02 -5.82800e+01 1.94654e-04 DD step 16969999 load imb.: force 17.4% Step Time Lambda 16970000 339400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95043e+03 1.22020e+04 2.33639e+01 4.35827e+01 -9.14317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48062e+04 -1.52488e+04 -1.26267e+05 3.12934e+04 -9.49740e+04 Temperature Pressure (bar) Constr. rmsd 2.99336e+02 5.19536e+00 1.85321e-04 DD step 16970499 load imb.: force 19.3% Step Time Lambda 16970500 339410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08723e+03 1.21637e+04 4.05592e+01 7.59337e+01 -9.09829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48663e+04 -1.52357e+04 -1.25718e+05 3.12746e+04 -9.44430e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 -5.41774e+01 1.85643e-04 DD step 16970999 load imb.: force 18.1% Step Time Lambda 16971000 339420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07942e+03 1.22594e+04 2.56558e+01 5.71746e+01 -9.07532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47859e+04 -1.52121e+04 -1.25330e+05 3.09669e+04 -9.43627e+04 Temperature Pressure (bar) Constr. rmsd 2.96214e+02 -4.52590e+01 1.93243e-04 DD step 16971499 load imb.: force 20.8% Step Time Lambda 16971500 339430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07069e+03 1.22563e+04 2.44802e+01 6.48347e+01 -9.14882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46301e+04 -1.53583e+04 -1.26060e+05 3.14803e+04 -9.45800e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 2.47937e+01 2.02047e-04 DD step 16971999 load imb.: force 20.6% Step Time Lambda 16972000 339440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20611e+03 1.21504e+04 1.75884e+01 7.33181e+01 -9.10319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46462e+04 -1.53240e+04 -1.25555e+05 3.15521e+04 -9.40026e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 1.77697e+01 1.91503e-04 DD step 16972499 load imb.: force 19.3% Step Time Lambda 16972500 339450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95907e+03 1.22923e+04 2.16782e+01 7.64088e+01 -9.09741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52656e+04 -1.53600e+04 -1.26250e+05 3.20629e+04 -9.41874e+04 Temperature Pressure (bar) Constr. rmsd 3.06698e+02 -4.86699e+01 1.98743e-04 DD step 16972999 load imb.: force 21.7% Step Time Lambda 16973000 339460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11763e+03 1.24322e+04 1.86445e+01 7.64720e+01 -9.14175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49853e+04 -1.53421e+04 -1.26100e+05 3.15399e+04 -9.45601e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 -1.22620e+02 1.88111e-04 DD step 16973499 load imb.: force 18.7% Step Time Lambda 16973500 339470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00479e+03 1.24613e+04 2.21395e+01 4.36756e+01 -9.11539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46412e+04 -1.53445e+04 -1.25608e+05 3.11997e+04 -9.44080e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 2.68128e+01 2.04375e-04 DD step 16973999 load imb.: force 18.5% Step Time Lambda 16974000 339480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05564e+03 1.23892e+04 2.46117e+01 7.18574e+01 -9.14506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44635e+04 -1.52868e+04 -1.25660e+05 3.14680e+04 -9.41916e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 -4.39678e+00 1.97278e-04 DD step 16974499 load imb.: force 21.6% Step Time Lambda 16974500 339490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99799e+03 1.23667e+04 2.37487e+01 4.64150e+01 -9.11652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44274e+04 -1.52946e+04 -1.25452e+05 3.12853e+04 -9.41670e+04 Temperature Pressure (bar) Constr. rmsd 2.99259e+02 -4.19718e+01 1.92836e-04 DD step 16974999 load imb.: force 17.8% Step Time Lambda 16975000 339500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19010e+03 1.23006e+04 3.12774e+01 4.82643e+01 -9.10236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51969e+04 -1.53307e+04 -1.25981e+05 3.13936e+04 -9.45873e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 5.62000e+01 1.85228e-04 DD step 16975499 load imb.: force 19.8% Step Time Lambda 16975500 339510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14951e+03 1.20628e+04 2.91659e+01 6.67035e+01 -9.16331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44138e+04 -1.52372e+04 -1.25976e+05 3.10820e+04 -9.48941e+04 Temperature Pressure (bar) Constr. rmsd 2.97314e+02 -2.37694e+01 2.02621e-04 DD step 16975999 load imb.: force 18.7% Step Time Lambda 16976000 339520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95915e+03 1.23713e+04 4.08990e+01 5.76853e+01 -9.08391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48037e+04 -1.52641e+04 -1.25478e+05 3.10238e+04 -9.44540e+04 Temperature Pressure (bar) Constr. rmsd 2.96758e+02 -2.39467e+01 2.00045e-04 DD step 16976499 load imb.: force 19.0% Step Time Lambda 16976500 339530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27895e+03 1.22836e+04 3.49361e+01 5.57036e+01 -9.08284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49943e+04 -1.53716e+04 -1.25541e+05 3.12530e+04 -9.42881e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 3.43275e+01 2.08241e-04 DD step 16976999 load imb.: force 18.7% Step Time Lambda 16977000 339540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97165e+03 1.21473e+04 2.94654e+01 5.86879e+01 -9.13022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43765e+04 -1.52018e+04 -1.25673e+05 3.15457e+04 -9.41277e+04 Temperature Pressure (bar) Constr. rmsd 3.01750e+02 -6.92793e+00 1.89139e-04 DD step 16977499 load imb.: force 17.8% Step Time Lambda 16977500 339550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92594e+03 1.22681e+04 3.57899e+01 5.62714e+01 -9.09163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39022e+04 -1.51810e+04 -1.24713e+05 3.15489e+04 -9.31645e+04 Temperature Pressure (bar) Constr. rmsd 3.01780e+02 -4.67384e+01 2.00404e-04 DD step 16977999 load imb.: force 19.3% Step Time Lambda 16978000 339560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04333e+03 1.21519e+04 1.90682e+01 7.54183e+01 -9.10104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46956e+04 -1.52794e+04 -1.25696e+05 3.13055e+04 -9.43902e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 -2.26926e+01 2.01989e-04 DD step 16978499 load imb.: force 19.2% Step Time Lambda 16978500 339570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12027e+03 1.23364e+04 2.63616e+01 8.57499e+01 -9.13845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53182e+04 -1.53210e+04 -1.26455e+05 3.05417e+04 -9.59132e+04 Temperature Pressure (bar) Constr. rmsd 2.92146e+02 4.92947e+01 1.90764e-04 DD step 16978999 load imb.: force 17.8% Step Time Lambda 16979000 339580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93024e+03 1.22978e+04 2.24370e+01 4.73598e+01 -9.09219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43336e+04 -1.52196e+04 -1.25177e+05 3.09552e+04 -9.42221e+04 Temperature Pressure (bar) Constr. rmsd 2.96102e+02 1.94607e+01 1.94006e-04 DD step 16979499 load imb.: force 21.9% Step Time Lambda 16979500 339590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98498e+03 1.22750e+04 6.60001e+01 4.92123e+01 -9.09029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48704e+04 -1.52325e+04 -1.25631e+05 3.15730e+04 -9.40577e+04 Temperature Pressure (bar) Constr. rmsd 3.02011e+02 2.02579e+01 2.05971e-04 DD step 16979999 load imb.: force 18.2% Step Time Lambda 16980000 339600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80830e+03 1.22107e+04 2.85876e+01 6.52363e+01 -9.06811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49555e+04 -1.51461e+04 -1.25670e+05 3.19128e+04 -9.37571e+04 Temperature Pressure (bar) Constr. rmsd 3.05261e+02 -8.67516e+01 2.00635e-04 DD step 16980499 load imb.: force 17.2% Step Time Lambda 16980500 339610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26888e+03 1.23137e+04 2.35311e+01 6.98557e+01 -9.19321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43844e+04 -1.52924e+04 -1.25933e+05 3.12360e+04 -9.46969e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 -9.58095e+01 1.89917e-04 DD step 16980999 load imb.: force 18.1% Step Time Lambda 16981000 339620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18668e+03 1.21854e+04 3.14275e+01 6.21691e+01 -9.14728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46106e+04 -1.53328e+04 -1.25951e+05 3.09183e+04 -9.50323e+04 Temperature Pressure (bar) Constr. rmsd 2.95748e+02 -2.03246e+01 1.94354e-04 DD step 16981499 load imb.: force 17.6% Step Time Lambda 16981500 339630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03156e+03 1.22011e+04 2.45777e+01 7.80757e+01 -9.13570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50671e+04 -1.52258e+04 -1.26315e+05 3.09489e+04 -9.53657e+04 Temperature Pressure (bar) Constr. rmsd 2.96041e+02 -5.73879e+00 1.90401e-04 DD step 16981999 load imb.: force 21.0% Step Time Lambda 16982000 339640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94335e+03 1.24740e+04 3.73946e+01 5.92849e+01 -9.08503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50592e+04 -1.52990e+04 -1.25694e+05 3.08551e+04 -9.48393e+04 Temperature Pressure (bar) Constr. rmsd 2.95144e+02 -6.29828e+01 1.90405e-04 DD step 16982499 load imb.: force 17.6% Step Time Lambda 16982500 339650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94091e+03 1.21163e+04 3.72237e+01 6.65786e+01 -9.14729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43878e+04 -1.50400e+04 -1.25740e+05 3.10956e+04 -9.46440e+04 Temperature Pressure (bar) Constr. rmsd 2.97445e+02 -3.43839e+01 1.92852e-04 DD step 16982999 load imb.: force 17.6% Step Time Lambda 16983000 339660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00069e+03 1.24145e+04 2.68146e+01 6.26406e+01 -9.10488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60791e+04 -1.54155e+04 -1.27039e+05 3.17765e+04 -9.52622e+04 Temperature Pressure (bar) Constr. rmsd 3.03958e+02 3.36658e+01 2.01765e-04 DD step 16983499 load imb.: force 20.0% Step Time Lambda 16983500 339670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93104e+03 1.23835e+04 1.42603e+01 7.62239e+01 -9.11610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51053e+04 -1.52673e+04 -1.26129e+05 3.14111e+04 -9.47174e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 3.94582e+01 1.90803e-04 DD step 16983999 load imb.: force 21.0% Step Time Lambda 16984000 339680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08365e+03 1.21210e+04 4.44582e+01 6.99254e+01 -9.15588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44881e+04 -1.51947e+04 -1.25923e+05 3.12469e+04 -9.46757e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 -1.35946e+01 1.93079e-04 DD step 16984499 load imb.: force 20.5% Step Time Lambda 16984500 339690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91100e+03 1.23178e+04 3.36387e+01 7.96608e+01 -9.10061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47924e+04 -1.52438e+04 -1.25700e+05 3.15639e+04 -9.41362e+04 Temperature Pressure (bar) Constr. rmsd 3.01924e+02 1.02268e+02 1.98290e-04 DD step 16984999 load imb.: force 18.5% Step Time Lambda 16985000 339700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05415e+03 1.23855e+04 1.71667e+01 5.84465e+01 -9.05680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55526e+04 -1.53552e+04 -1.25961e+05 3.17570e+04 -9.42036e+04 Temperature Pressure (bar) Constr. rmsd 3.03771e+02 1.17773e+02 1.93469e-04 DD step 16985499 load imb.: force 20.0% Step Time Lambda 16985500 339710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97486e+03 1.23475e+04 2.34409e+01 5.42388e+01 -9.08925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49486e+04 -1.51965e+04 -1.25637e+05 3.12161e+04 -9.44214e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 -9.62512e+01 1.98358e-04 DD step 16985999 load imb.: force 23.3% Step Time Lambda 16986000 339720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97400e+03 1.23912e+04 2.34289e+01 6.13487e+01 -9.11819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49522e+04 -1.52302e+04 -1.25914e+05 3.11311e+04 -9.47832e+04 Temperature Pressure (bar) Constr. rmsd 2.97784e+02 -6.59442e+00 1.90659e-04 DD step 16986499 load imb.: force 16.2% Step Time Lambda 16986500 339730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13853e+03 1.22297e+04 1.99556e+01 6.76194e+01 -9.08338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50364e+04 -1.54964e+04 -1.25911e+05 3.09441e+04 -9.49668e+04 Temperature Pressure (bar) Constr. rmsd 2.95995e+02 -1.19980e+02 1.85753e-04 DD step 16986999 load imb.: force 16.2% Step Time Lambda 16987000 339740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13835e+03 1.22021e+04 2.19719e+01 6.29751e+01 -9.15117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48206e+04 -1.52003e+04 -1.26107e+05 3.10964e+04 -9.50108e+04 Temperature Pressure (bar) Constr. rmsd 2.97452e+02 -4.08509e+01 1.95502e-04 DD step 16987499 load imb.: force 21.7% Step Time Lambda 16987500 339750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21167e+03 1.22218e+04 2.25931e+01 5.44147e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50976e+04 -1.51731e+04 -1.25859e+05 3.17617e+04 -9.40975e+04 Temperature Pressure (bar) Constr. rmsd 3.03817e+02 2.43176e+01 1.92391e-04 DD step 16987999 load imb.: force 19.6% Step Time Lambda 16988000 339760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96782e+03 1.23790e+04 3.42891e+01 7.23300e+01 -9.12261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50028e+04 -1.52719e+04 -1.26047e+05 3.15757e+04 -9.44718e+04 Temperature Pressure (bar) Constr. rmsd 3.02037e+02 -1.60514e+01 1.94488e-04 DD step 16988499 load imb.: force 18.9% Step Time Lambda 16988500 339770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11793e+03 1.22918e+04 3.17333e+01 5.50244e+01 -9.12511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50296e+04 -1.52472e+04 -1.26031e+05 3.11074e+04 -9.49240e+04 Temperature Pressure (bar) Constr. rmsd 2.97557e+02 -5.15425e+01 1.88775e-04 DD step 16988999 load imb.: force 16.8% Step Time Lambda 16989000 339780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01576e+03 1.20654e+04 2.16457e+01 5.93506e+01 -9.14598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46570e+04 -1.51623e+04 -1.26117e+05 3.14099e+04 -9.47069e+04 Temperature Pressure (bar) Constr. rmsd 3.00451e+02 -6.20671e+01 1.93279e-04 DD step 16989499 load imb.: force 18.5% Step Time Lambda 16989500 339790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15606e+03 1.24540e+04 3.53995e+01 5.60345e+01 -9.13398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55403e+04 -1.54289e+04 -1.26607e+05 3.15153e+04 -9.50922e+04 Temperature Pressure (bar) Constr. rmsd 3.01459e+02 4.24863e+01 2.07780e-04 DD step 16989999 load imb.: force 22.2% Step Time Lambda 16990000 339800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06507e+03 1.21742e+04 4.00994e+01 8.54280e+01 -9.13015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46783e+04 -1.51142e+04 -1.25729e+05 3.15279e+04 -9.42012e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 1.62216e+02 1.96939e-04 DD step 16990499 load imb.: force 17.9% Step Time Lambda 16990500 339810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02617e+03 1.22968e+04 2.82111e+01 6.20046e+01 -9.14401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46593e+04 -1.52467e+04 -1.25933e+05 3.13026e+04 -9.46303e+04 Temperature Pressure (bar) Constr. rmsd 2.99424e+02 5.07341e+01 1.96108e-04 DD step 16990999 load imb.: force 16.8% Step Time Lambda 16991000 339820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05316e+03 1.21790e+04 2.78182e+01 7.49975e+01 -9.09698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48486e+04 -1.52828e+04 -1.25766e+05 3.16936e+04 -9.40726e+04 Temperature Pressure (bar) Constr. rmsd 3.03165e+02 -4.45082e+01 1.98493e-04 DD step 16991499 load imb.: force 20.2% Step Time Lambda 16991500 339830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16851e+03 1.22233e+04 2.57636e+01 5.61969e+01 -9.13611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43335e+04 -1.51730e+04 -1.25394e+05 3.16426e+04 -9.37512e+04 Temperature Pressure (bar) Constr. rmsd 3.02677e+02 -3.66621e+01 2.08830e-04 DD step 16991999 load imb.: force 21.9% Step Time Lambda 16992000 339840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05764e+03 1.22125e+04 2.12863e+01 6.90403e+01 -9.11108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47654e+04 -1.52814e+04 -1.25797e+05 3.16214e+04 -9.41758e+04 Temperature Pressure (bar) Constr. rmsd 3.02474e+02 4.79152e+01 1.98676e-04 DD step 16992499 load imb.: force 18.0% Step Time Lambda 16992500 339850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11240e+03 1.24374e+04 3.17984e+01 1.00085e+02 -9.14724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45237e+04 -1.52870e+04 -1.25601e+05 3.07784e+04 -9.48230e+04 Temperature Pressure (bar) Constr. rmsd 2.94410e+02 -1.38333e+01 1.97547e-04 DD step 16992999 load imb.: force 19.8% Step Time Lambda 16993000 339860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06380e+03 1.24927e+04 2.33292e+01 7.52813e+01 -9.10881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46830e+04 -1.53593e+04 -1.25475e+05 3.13721e+04 -9.41033e+04 Temperature Pressure (bar) Constr. rmsd 3.00089e+02 -7.93015e+01 2.04009e-04 DD step 16993499 load imb.: force 23.3% Step Time Lambda 16993500 339870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92995e+03 1.22317e+04 3.46902e+01 5.69721e+01 -9.15020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47554e+04 -1.52640e+04 -1.26268e+05 3.10434e+04 -9.52247e+04 Temperature Pressure (bar) Constr. rmsd 2.96946e+02 -3.00646e+01 1.86646e-04 DD step 16993999 load imb.: force 20.6% Step Time Lambda 16994000 339880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24192e+03 1.21499e+04 4.04000e+01 5.61536e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47414e+04 -1.53025e+04 -1.25684e+05 3.12794e+04 -9.44049e+04 Temperature Pressure (bar) Constr. rmsd 2.99202e+02 -5.10879e+01 1.99204e-04 DD step 16994499 load imb.: force 20.4% Step Time Lambda 16994500 339890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04212e+03 1.23388e+04 2.63825e+01 1.01631e+02 -9.07564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50429e+04 -1.53011e+04 -1.25591e+05 3.11537e+04 -9.44377e+04 Temperature Pressure (bar) Constr. rmsd 2.98000e+02 4.90454e+00 2.00518e-04 DD step 16994999 load imb.: force 20.1% Step Time Lambda 16995000 339900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03041e+03 1.21370e+04 3.38371e+01 7.19820e+01 -9.11546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48737e+04 -1.50027e+04 -1.25758e+05 3.10619e+04 -9.46958e+04 Temperature Pressure (bar) Constr. rmsd 2.97122e+02 4.31221e+01 1.92884e-04 DD step 16995499 load imb.: force 17.1% Step Time Lambda 16995500 339910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09596e+03 1.22804e+04 1.63960e+01 5.28718e+01 -9.11545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48520e+04 -1.53521e+04 -1.25913e+05 3.12117e+04 -9.47013e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 -2.24532e+01 1.99376e-04 DD step 16995999 load imb.: force 19.1% Step Time Lambda 16996000 339920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13647e+03 1.21322e+04 1.79437e+01 5.23362e+01 -9.08768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44603e+04 -1.51719e+04 -1.25170e+05 3.13707e+04 -9.37993e+04 Temperature Pressure (bar) Constr. rmsd 3.00076e+02 -2.31381e+01 1.93294e-04 DD step 16996499 load imb.: force 18.6% Step Time Lambda 16996500 339930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02172e+03 1.21730e+04 2.25810e+01 4.96978e+01 -9.10479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48086e+04 -1.53145e+04 -1.25904e+05 3.14666e+04 -9.44373e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 -6.78334e+01 1.94171e-04 DD step 16996999 load imb.: force 23.6% Step Time Lambda 16997000 339940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08583e+03 1.22258e+04 2.59968e+01 5.14478e+01 -9.13345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43200e+04 -1.52203e+04 -1.25486e+05 3.15462e+04 -9.39394e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 -1.50303e+01 1.94702e-04 DD step 16997499 load imb.: force 21.3% Step Time Lambda 16997500 339950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32826e+03 1.22833e+04 2.18908e+01 4.83074e+01 -9.11058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50957e+04 -1.54650e+04 -1.25985e+05 3.10976e+04 -9.48871e+04 Temperature Pressure (bar) Constr. rmsd 2.97464e+02 3.14643e+01 2.04947e-04 DD step 16997999 load imb.: force 18.8% Step Time Lambda 16998000 339960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26377e+03 1.22808e+04 1.21308e+01 5.31867e+01 -9.09892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48036e+04 -1.53998e+04 -1.25583e+05 3.12216e+04 -9.43611e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 -1.30301e+01 1.91048e-04 DD step 16998499 load imb.: force 20.6% Step Time Lambda 16998500 339970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05654e+03 1.20384e+04 2.79745e+01 4.67736e+01 -9.11922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47288e+04 -1.51788e+04 -1.25930e+05 3.17339e+04 -9.41961e+04 Temperature Pressure (bar) Constr. rmsd 3.03550e+02 -3.48113e+01 1.98901e-04 DD step 16998999 load imb.: force 25.7% Step Time Lambda 16999000 339980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91349e+03 1.21663e+04 3.10913e+01 5.15730e+01 -9.11469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41625e+04 -1.51997e+04 -1.25347e+05 3.12199e+04 -9.41268e+04 Temperature Pressure (bar) Constr. rmsd 2.98634e+02 -7.01951e+00 1.96404e-04 DD step 16999499 load imb.: force 20.8% Step Time Lambda 16999500 339990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07760e+03 1.22287e+04 2.10367e+01 6.31531e+01 -9.13755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40860e+04 -1.52688e+04 -1.25340e+05 3.12129e+04 -9.41270e+04 Temperature Pressure (bar) Constr. rmsd 2.98566e+02 -4.19270e+01 1.94559e-04 DD step 16999999 load imb.: force 18.6% Step Time Lambda 17000000 340000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00707e+03 1.23116e+04 3.48927e+01 6.59510e+01 -9.13954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50039e+04 -1.52357e+04 -1.26215e+05 3.10325e+04 -9.51830e+04 Temperature Pressure (bar) Constr. rmsd 2.96841e+02 -4.09025e+01 1.79289e-04 DD step 17000499 load imb.: force 21.0% Step Time Lambda 17000500 340010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95531e+03 1.20388e+04 3.29230e+01 6.69865e+01 -9.09606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50008e+04 -1.52129e+04 -1.26080e+05 3.14934e+04 -9.45868e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 2.69044e+01 2.02360e-04 DD step 17000999 load imb.: force 19.9% Step Time Lambda 17001000 340020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16990e+03 1.24133e+04 2.69898e+01 5.24382e+01 -9.07655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53628e+04 -1.53625e+04 -1.25828e+05 3.14454e+04 -9.43827e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 4.82792e+01 2.02320e-04 DD step 17001499 load imb.: force 19.2% Step Time Lambda 17001500 340030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13500e+03 1.20874e+04 2.25024e+01 5.01063e+01 -9.10309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50797e+04 -1.51866e+04 -1.26002e+05 3.15593e+04 -9.44429e+04 Temperature Pressure (bar) Constr. rmsd 3.01880e+02 5.43937e+01 1.89801e-04 DD step 17001999 load imb.: force 21.9% Step Time Lambda 17002000 340040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28441e+03 1.23100e+04 2.50913e+01 7.54973e+01 -9.09399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45735e+04 -1.53412e+04 -1.25160e+05 3.15562e+04 -9.36034e+04 Temperature Pressure (bar) Constr. rmsd 3.01850e+02 -4.91684e+01 1.89056e-04 DD step 17002499 load imb.: force 17.0% Step Time Lambda 17002500 340050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09995e+03 1.23034e+04 3.79964e+01 5.22039e+01 -9.08201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45338e+04 -1.52448e+04 -1.25105e+05 3.12613e+04 -9.38438e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 1.26142e+01 1.97413e-04 DD step 17002999 load imb.: force 21.3% Step Time Lambda 17003000 340060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25160e+03 1.21643e+04 1.85621e+01 5.80325e+01 -9.14045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45951e+04 -1.52853e+04 -1.25792e+05 3.14622e+04 -9.43302e+04 Temperature Pressure (bar) Constr. rmsd 3.00951e+02 3.16728e+01 1.97371e-04 DD step 17003499 load imb.: force 23.1% Step Time Lambda 17003500 340070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92729e+03 1.23245e+04 3.41072e+01 5.34412e+01 -9.09928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50556e+04 -1.51683e+04 -1.25877e+05 3.12305e+04 -9.46468e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 -1.90982e+01 2.01185e-04 DD step 17003999 load imb.: force 21.8% Step Time Lambda 17004000 340080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13296e+03 1.22484e+04 2.52863e+01 6.54431e+01 -9.15039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45390e+04 -1.52191e+04 -1.25790e+05 3.14768e+04 -9.43131e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 -4.29837e+01 2.05025e-04 DD step 17004499 load imb.: force 19.9% Step Time Lambda 17004500 340090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27394e+03 1.24381e+04 2.44172e+01 5.44939e+01 -9.14350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51799e+04 -1.54262e+04 -1.26250e+05 3.13767e+04 -9.48735e+04 Temperature Pressure (bar) Constr. rmsd 3.00133e+02 -1.76187e+01 1.94617e-04 DD step 17004999 load imb.: force 19.1% Step Time Lambda 17005000 340100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92458e+03 1.22830e+04 2.17515e+01 6.33323e+01 -9.10201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46615e+04 -1.51997e+04 -1.25589e+05 3.14878e+04 -9.41008e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 -5.65883e+01 2.04409e-04 DD step 17005499 load imb.: force 22.4% Step Time Lambda 17005500 340110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11334e+03 1.20549e+04 1.69996e+01 5.13370e+01 -9.20163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44630e+04 -1.52232e+04 -1.26466e+05 3.13522e+04 -9.51137e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 -1.62585e+01 2.01125e-04 DD step 17005999 load imb.: force 22.3% Step Time Lambda 17006000 340120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10066e+03 1.20711e+04 2.21414e+01 5.17540e+01 -9.07667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49019e+04 -1.51751e+04 -1.25598e+05 3.11525e+04 -9.44455e+04 Temperature Pressure (bar) Constr. rmsd 2.97989e+02 8.13715e+01 1.86038e-04 DD step 17006499 load imb.: force 19.7% Step Time Lambda 17006500 340130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98747e+03 1.24193e+04 2.45060e+01 7.00287e+01 -9.12838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54843e+04 -1.53902e+04 -1.26657e+05 3.11443e+04 -9.55127e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 2.83810e+00 1.96958e-04 DD step 17006999 load imb.: force 24.3% Step Time Lambda 17007000 340140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92503e+03 1.23209e+04 2.33318e+01 4.15699e+01 -9.14754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51229e+04 -1.52188e+04 -1.26506e+05 3.17197e+04 -9.47865e+04 Temperature Pressure (bar) Constr. rmsd 3.03414e+02 -3.35760e+01 2.09342e-04 DD step 17007499 load imb.: force 18.0% Step Time Lambda 17007500 340150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18115e+03 1.24601e+04 2.37329e+01 6.55248e+01 -9.16147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52048e+04 -1.53811e+04 -1.26470e+05 3.11786e+04 -9.52914e+04 Temperature Pressure (bar) Constr. rmsd 2.98239e+02 2.43609e+01 1.90154e-04 DD step 17007999 load imb.: force 20.2% Step Time Lambda 17008000 340160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08042e+03 1.21876e+04 1.54547e+01 6.04625e+01 -9.13187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48448e+04 -1.52841e+04 -1.26104e+05 3.12203e+04 -9.48834e+04 Temperature Pressure (bar) Constr. rmsd 2.98637e+02 -3.03318e+01 1.93943e-04 DD step 17008499 load imb.: force 21.7% Step Time Lambda 17008500 340170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96987e+03 1.23135e+04 2.93778e+01 8.20950e+01 -9.10758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45461e+04 -1.50906e+04 -1.25318e+05 3.17238e+04 -9.35939e+04 Temperature Pressure (bar) Constr. rmsd 3.03453e+02 3.68319e+01 1.95319e-04 DD step 17008999 load imb.: force 18.2% Step Time Lambda 17009000 340180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01317e+03 1.22991e+04 3.81758e+01 6.35483e+01 -9.13450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51335e+04 -1.51904e+04 -1.26255e+05 3.16079e+04 -9.46469e+04 Temperature Pressure (bar) Constr. rmsd 3.02345e+02 3.67679e+01 1.98679e-04 DD step 17009499 load imb.: force 20.5% Step Time Lambda 17009500 340190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15696e+03 1.22974e+04 4.03206e+01 6.79950e+01 -9.14203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51232e+04 -1.54198e+04 -1.26401e+05 3.14099e+04 -9.49908e+04 Temperature Pressure (bar) Constr. rmsd 3.00451e+02 8.85876e-01 1.94296e-04 DD step 17009999 load imb.: force 18.0% Step Time Lambda 17010000 340200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98804e+03 1.23547e+04 3.74112e+01 6.48401e+01 -9.10116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53865e+04 -1.52061e+04 -1.26159e+05 3.10957e+04 -9.50635e+04 Temperature Pressure (bar) Constr. rmsd 2.97445e+02 5.22301e+01 1.92785e-04 DD step 17010499 load imb.: force 18.7% Step Time Lambda 17010500 340210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19163e+03 1.23447e+04 3.45752e+01 7.44213e+01 -9.08291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53210e+04 -1.52623e+04 -1.25767e+05 3.11263e+04 -9.46408e+04 Temperature Pressure (bar) Constr. rmsd 2.97738e+02 -9.05887e+01 1.93165e-04 DD step 17010999 load imb.: force 17.4% Step Time Lambda 17011000 340220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16653e+03 1.22378e+04 3.59025e+01 6.93322e+01 -9.08846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47936e+04 -1.52211e+04 -1.25390e+05 3.13719e+04 -9.40178e+04 Temperature Pressure (bar) Constr. rmsd 3.00087e+02 -1.79234e+01 1.92826e-04 DD step 17011499 load imb.: force 23.2% Step Time Lambda 17011500 340230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92573e+03 1.21772e+04 3.15324e+01 5.27843e+01 -9.09547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44452e+04 -1.50609e+04 -1.25274e+05 3.12807e+04 -9.39929e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 1.10736e+02 1.89163e-04 DD step 17011999 load imb.: force 21.5% Step Time Lambda 17012000 340240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88228e+03 1.22732e+04 3.59516e+01 6.94473e+01 -9.11296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49235e+04 -1.52266e+04 -1.26019e+05 3.10897e+04 -9.49291e+04 Temperature Pressure (bar) Constr. rmsd 2.97389e+02 4.10115e+01 1.94343e-04 DD step 17012499 load imb.: force 20.4% Step Time Lambda 17012500 340250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19558e+03 1.23712e+04 2.69098e+01 5.76546e+01 -9.10257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51054e+04 -1.52137e+04 -1.25694e+05 3.10427e+04 -9.46508e+04 Temperature Pressure (bar) Constr. rmsd 2.96939e+02 -4.71023e+01 1.93752e-04 DD step 17012999 load imb.: force 17.7% Step Time Lambda 17013000 340260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06213e+03 1.19709e+04 2.36035e+01 6.15198e+01 -9.10732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40433e+04 -1.49926e+04 -1.24991e+05 3.15299e+04 -9.34609e+04 Temperature Pressure (bar) Constr. rmsd 3.01599e+02 1.28604e+01 1.95989e-04 DD step 17013499 load imb.: force 18.7% Step Time Lambda 17013500 340270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12679e+03 1.21923e+04 1.77076e+01 4.10022e+01 -9.10742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44744e+04 -1.51460e+04 -1.25317e+05 3.19552e+04 -9.33616e+04 Temperature Pressure (bar) Constr. rmsd 3.05667e+02 1.04660e+02 2.06526e-04 DD step 17013999 load imb.: force 20.2% Step Time Lambda 17014000 340280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97604e+03 1.22638e+04 3.07859e+01 5.88400e+01 -9.12409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43265e+04 -1.52610e+04 -1.25499e+05 3.10813e+04 -9.44177e+04 Temperature Pressure (bar) Constr. rmsd 2.97308e+02 -6.61635e+01 1.99415e-04 DD step 17014499 load imb.: force 18.7% Step Time Lambda 17014500 340290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19427e+03 1.23027e+04 3.17599e+01 8.37883e+01 -9.17168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45295e+04 -1.52031e+04 -1.25837e+05 3.17119e+04 -9.41250e+04 Temperature Pressure (bar) Constr. rmsd 3.03339e+02 -4.97352e+01 1.97313e-04 DD step 17014999 load imb.: force 22.0% Step Time Lambda 17015000 340300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20072e+03 1.22936e+04 2.73975e+01 5.35662e+01 -9.15288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53225e+04 -1.53467e+04 -1.26623e+05 3.12189e+04 -9.54038e+04 Temperature Pressure (bar) Constr. rmsd 2.98624e+02 3.45918e+01 2.07176e-04 DD step 17015499 load imb.: force 18.6% Step Time Lambda 17015500 340310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07351e+03 1.21968e+04 3.01207e+01 6.20471e+01 -9.16383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49757e+04 -1.53052e+04 -1.26557e+05 3.15943e+04 -9.49623e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 -2.80886e+01 2.03289e-04 DD step 17015999 load imb.: force 19.1% Step Time Lambda 17016000 340320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24927e+03 1.21263e+04 3.34524e+01 6.11661e+01 -9.16896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49418e+04 -1.53209e+04 -1.26482e+05 3.13347e+04 -9.51474e+04 Temperature Pressure (bar) Constr. rmsd 2.99731e+02 -4.93776e+00 1.91501e-04 DD step 17016499 load imb.: force 18.1% Step Time Lambda 17016500 340330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11657e+03 1.22793e+04 2.97212e+01 4.99200e+01 -9.10800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46951e+04 -1.53110e+04 -1.25611e+05 3.16471e+04 -9.39635e+04 Temperature Pressure (bar) Constr. rmsd 3.02720e+02 6.29429e+01 1.91626e-04 DD step 17016999 load imb.: force 21.9% Step Time Lambda 17017000 340340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17683e+03 1.22956e+04 2.91844e+01 7.47379e+01 -9.18669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45078e+04 -1.54294e+04 -1.26228e+05 3.15832e+04 -9.46445e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 5.23541e+01 1.92711e-04 DD step 17017499 load imb.: force 20.0% Step Time Lambda 17017500 340350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10566e+03 1.22367e+04 2.29671e+01 8.34766e+01 -9.13135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50618e+04 -1.52119e+04 -1.26138e+05 3.15453e+04 -9.45931e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 -1.06750e+02 2.01651e-04 DD step 17017999 load imb.: force 18.2% Step Time Lambda 17018000 340360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22953e+03 1.22393e+04 2.42081e+01 6.44437e+01 -9.13279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47837e+04 -1.52078e+04 -1.25762e+05 3.09983e+04 -9.47636e+04 Temperature Pressure (bar) Constr. rmsd 2.96514e+02 3.03152e+01 1.91365e-04 DD step 17018499 load imb.: force 20.0% Step Time Lambda 17018500 340370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09996e+03 1.23296e+04 2.74422e+01 6.63310e+01 -9.10808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49277e+04 -1.52793e+04 -1.25764e+05 3.17236e+04 -9.40408e+04 Temperature Pressure (bar) Constr. rmsd 3.03452e+02 -3.00402e+01 2.04651e-04 DD step 17018999 load imb.: force 20.9% Step Time Lambda 17019000 340380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98273e+03 1.21187e+04 2.55909e+01 5.46077e+01 -9.19542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39131e+04 -1.51141e+04 -1.25800e+05 3.12568e+04 -9.45430e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 -3.44683e+01 1.90483e-04 DD step 17019499 load imb.: force 18.6% Step Time Lambda 17019500 340390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11883e+03 1.24056e+04 5.12666e+01 8.00265e+01 -9.07180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50024e+04 -1.51736e+04 -1.25238e+05 3.09330e+04 -9.43053e+04 Temperature Pressure (bar) Constr. rmsd 2.95889e+02 -1.95542e+01 1.92109e-04 DD step 17019999 load imb.: force 20.0% Step Time Lambda 17020000 340400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03631e+03 1.22507e+04 3.34113e+01 6.44596e+01 -9.08839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50583e+04 -1.52883e+04 -1.25846e+05 3.13690e+04 -9.44767e+04 Temperature Pressure (bar) Constr. rmsd 3.00060e+02 8.91755e+01 2.02095e-04 DD step 17020499 load imb.: force 18.5% Step Time Lambda 17020500 340410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77673e+03 1.23714e+04 4.46691e+01 4.94602e+01 -9.06701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46944e+04 -1.51955e+04 -1.25318e+05 3.10386e+04 -9.42791e+04 Temperature Pressure (bar) Constr. rmsd 2.96900e+02 2.52210e+01 1.97067e-04 DD step 17020999 load imb.: force 20.2% Step Time Lambda 17021000 340420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95891e+03 1.21105e+04 2.87791e+01 4.75126e+01 -9.09701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44996e+04 -1.52158e+04 -1.25540e+05 3.14849e+04 -9.40549e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 -4.71750e+01 1.94956e-04 DD step 17021499 load imb.: force 17.2% Step Time Lambda 17021500 340430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06733e+03 1.24071e+04 2.94395e+01 8.71115e+01 -9.09624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53320e+04 -1.52336e+04 -1.25937e+05 3.18420e+04 -9.40950e+04 Temperature Pressure (bar) Constr. rmsd 3.04584e+02 1.00959e+00 2.00700e-04 DD step 17021999 load imb.: force 20.2% Step Time Lambda 17022000 340440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09675e+03 1.21767e+04 3.35910e+01 4.46844e+01 -9.10843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51243e+04 -1.53270e+04 -1.26184e+05 3.18696e+04 -9.43143e+04 Temperature Pressure (bar) Constr. rmsd 3.04848e+02 6.67578e+01 2.03907e-04 DD step 17022499 load imb.: force 20.1% Step Time Lambda 17022500 340450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17955e+03 1.23421e+04 3.20373e+01 5.09799e+01 -9.06165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52877e+04 -1.52969e+04 -1.25596e+05 3.12556e+04 -9.43407e+04 Temperature Pressure (bar) Constr. rmsd 2.98975e+02 8.00751e+01 1.94879e-04 DD step 17022999 load imb.: force 20.7% Step Time Lambda 17023000 340460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14317e+03 1.20103e+04 4.77405e+01 4.58973e+01 -9.14943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43746e+04 -1.51813e+04 -1.25803e+05 3.14536e+04 -9.43495e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 -6.35755e+00 1.91645e-04 DD step 17023499 load imb.: force 20.8% Step Time Lambda 17023500 340470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09554e+03 1.22761e+04 3.47846e+01 6.50582e+01 -9.15160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43728e+04 -1.52584e+04 -1.25676e+05 3.14555e+04 -9.42203e+04 Temperature Pressure (bar) Constr. rmsd 3.00887e+02 2.66934e+01 1.85867e-04 DD step 17023999 load imb.: force 19.6% Step Time Lambda 17024000 340480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16580e+03 1.26300e+04 3.90138e+01 6.99297e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55612e+04 -1.55738e+04 -1.26525e+05 3.19591e+04 -9.45654e+04 Temperature Pressure (bar) Constr. rmsd 3.05704e+02 -1.49909e+01 2.00012e-04 DD step 17024499 load imb.: force 17.7% Step Time Lambda 17024500 340490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99573e+03 1.20541e+04 4.01489e+01 5.99378e+01 -9.16881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43111e+04 -1.51143e+04 -1.25964e+05 3.20318e+04 -9.39318e+04 Temperature Pressure (bar) Constr. rmsd 3.06399e+02 -5.74890e+01 1.99595e-04 DD step 17024999 load imb.: force 20.5% Step Time Lambda 17025000 340500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15097e+03 1.22466e+04 3.40288e+01 5.79440e+01 -9.10134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49877e+04 -1.53971e+04 -1.25909e+05 3.13479e+04 -9.45608e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 1.70889e+01 2.01388e-04 DD step 17025499 load imb.: force 16.0% Step Time Lambda 17025500 340510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00139e+03 1.22587e+04 2.39407e+01 7.27777e+01 -9.10462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46660e+04 -1.52601e+04 -1.25615e+05 3.18586e+04 -9.37568e+04 Temperature Pressure (bar) Constr. rmsd 3.04743e+02 -7.15642e+01 2.01599e-04 DD step 17025999 load imb.: force 17.3% Step Time Lambda 17026000 340520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12831e+03 1.22320e+04 3.13350e+01 6.54006e+01 -9.12311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45865e+04 -1.52924e+04 -1.25653e+05 3.18354e+04 -9.38176e+04 Temperature Pressure (bar) Constr. rmsd 3.04521e+02 2.15339e+01 2.07999e-04 DD step 17026499 load imb.: force 18.6% Step Time Lambda 17026500 340530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94564e+03 1.23067e+04 3.48796e+01 4.96582e+01 -9.11196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47890e+04 -1.53712e+04 -1.25943e+05 3.08509e+04 -9.50920e+04 Temperature Pressure (bar) Constr. rmsd 2.95104e+02 -5.26222e+00 1.82228e-04 DD step 17026999 load imb.: force 19.4% Step Time Lambda 17027000 340540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99890e+03 1.23608e+04 3.14367e+01 5.70122e+01 -9.05733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54302e+04 -1.53884e+04 -1.25944e+05 3.10084e+04 -9.49354e+04 Temperature Pressure (bar) Constr. rmsd 2.96611e+02 -3.44687e+01 1.93796e-04 DD step 17027499 load imb.: force 18.4% Step Time Lambda 17027500 340550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92314e+03 1.22753e+04 4.34266e+01 6.80502e+01 -9.10256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46378e+04 -1.51490e+04 -1.25502e+05 3.17631e+04 -9.37393e+04 Temperature Pressure (bar) Constr. rmsd 3.03829e+02 -7.86745e+01 1.88846e-04 DD step 17027999 load imb.: force 18.9% Step Time Lambda 17028000 340560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23576e+03 1.19694e+04 3.62742e+01 4.47899e+01 -9.18311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46396e+04 -1.51269e+04 -1.26311e+05 3.16854e+04 -9.46260e+04 Temperature Pressure (bar) Constr. rmsd 3.03086e+02 2.73572e+01 1.98244e-04 DD step 17028499 load imb.: force 19.9% Step Time Lambda 17028500 340570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25402e+03 1.21257e+04 2.74713e+01 5.02331e+01 -9.09372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44909e+04 -1.52635e+04 -1.25234e+05 3.12918e+04 -9.39425e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 5.29796e+01 2.05512e-04 DD step 17028999 load imb.: force 21.8% Step Time Lambda 17029000 340580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10045e+03 1.23112e+04 1.39713e+01 7.26223e+01 -9.08797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48457e+04 -1.53191e+04 -1.25546e+05 3.13434e+04 -9.42028e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 -6.26196e+01 1.95271e-04 DD step 17029499 load imb.: force 20.2% Step Time Lambda 17029500 340590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94696e+03 1.23282e+04 2.96720e+01 5.42546e+01 -9.11308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49953e+04 -1.52708e+04 -1.26038e+05 3.16413e+04 -9.43965e+04 Temperature Pressure (bar) Constr. rmsd 3.02665e+02 -8.37702e+01 2.10878e-04 DD step 17029999 load imb.: force 17.9% Step Time Lambda 17030000 340600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16866e+03 1.23386e+04 3.47113e+01 5.23515e+01 -9.11356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48647e+04 -1.53019e+04 -1.25708e+05 3.12796e+04 -9.44283e+04 Temperature Pressure (bar) Constr. rmsd 2.99204e+02 6.97608e+01 1.98215e-04 DD step 17030499 load imb.: force 26.9% Step Time Lambda 17030500 340610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00871e+03 1.22567e+04 2.37902e+01 5.18951e+01 -9.06787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52555e+04 -1.53601e+04 -1.25953e+05 3.16105e+04 -9.43427e+04 Temperature Pressure (bar) Constr. rmsd 3.02370e+02 -6.20926e-01 1.99365e-04 DD step 17030999 load imb.: force 21.3% Step Time Lambda 17031000 340620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14073e+03 1.20819e+04 4.08531e+01 4.92147e+01 -9.12856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40853e+04 -1.51559e+04 -1.25214e+05 3.14887e+04 -9.37255e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 -2.76374e+01 2.01549e-04 DD step 17031499 load imb.: force 23.9% Step Time Lambda 17031500 340630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04981e+03 1.20021e+04 3.81074e+01 4.24462e+01 -9.17785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40972e+04 -1.50075e+04 -1.25751e+05 3.17785e+04 -9.39723e+04 Temperature Pressure (bar) Constr. rmsd 3.03977e+02 7.72665e+01 1.97993e-04 DD step 17031999 load imb.: force 18.3% Step Time Lambda 17032000 340640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08875e+03 1.24012e+04 3.87262e+01 4.25811e+01 -9.06391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52909e+04 -1.53797e+04 -1.25739e+05 3.17980e+04 -9.39405e+04 Temperature Pressure (bar) Constr. rmsd 3.04163e+02 4.38633e+01 1.93852e-04 DD step 17032499 load imb.: force 22.6% Step Time Lambda 17032500 340650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09212e+03 1.21446e+04 4.27758e+01 6.01286e+01 -9.10439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44150e+04 -1.52640e+04 -1.25383e+05 3.18258e+04 -9.35575e+04 Temperature Pressure (bar) Constr. rmsd 3.04429e+02 -2.27202e+00 1.91194e-04 DD step 17032999 load imb.: force 20.2% Step Time Lambda 17033000 340660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05884e+03 1.21610e+04 3.47888e+01 7.61999e+01 -9.23090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40414e+04 -1.52607e+04 -1.26280e+05 3.20618e+04 -9.42185e+04 Temperature Pressure (bar) Constr. rmsd 3.06687e+02 6.54811e+00 1.99957e-04 DD step 17033499 load imb.: force 17.7% Step Time Lambda 17033500 340670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15588e+03 1.21817e+04 1.67685e+01 5.82280e+01 -9.08994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47426e+04 -1.53056e+04 -1.25535e+05 3.16548e+04 -9.38803e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 3.93825e+01 1.92853e-04 DD step 17033999 load imb.: force 23.3% Step Time Lambda 17034000 340680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07109e+03 1.21329e+04 2.05843e+01 7.10530e+01 -9.10176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52450e+04 -1.51554e+04 -1.26122e+05 3.15050e+04 -9.46173e+04 Temperature Pressure (bar) Constr. rmsd 3.01361e+02 -1.12402e+01 1.93294e-04 DD step 17034499 load imb.: force 19.7% Step Time Lambda 17034500 340690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14252e+03 1.21322e+04 2.44973e+01 6.60698e+01 -9.22239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46850e+04 -1.52756e+04 -1.26819e+05 3.10901e+04 -9.57290e+04 Temperature Pressure (bar) Constr. rmsd 2.97392e+02 -4.46247e+01 1.99729e-04 DD step 17034999 load imb.: force 17.4% Step Time Lambda 17035000 340700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15048e+03 1.23502e+04 1.54172e+01 5.77242e+01 -9.15553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48570e+04 -1.53174e+04 -1.26156e+05 3.10574e+04 -9.50985e+04 Temperature Pressure (bar) Constr. rmsd 2.97079e+02 -4.66011e+01 1.85767e-04 DD step 17035499 load imb.: force 23.2% Step Time Lambda 17035500 340710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05472e+03 1.21036e+04 2.14438e+01 5.38785e+01 -9.16897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38914e+04 -1.52653e+04 -1.25613e+05 3.09874e+04 -9.46254e+04 Temperature Pressure (bar) Constr. rmsd 2.96410e+02 -1.97665e+01 1.91693e-04 DD step 17035999 load imb.: force 16.9% Step Time Lambda 17036000 340720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00155e+03 1.21401e+04 2.73584e+01 5.54764e+01 -9.13027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49905e+04 -1.51932e+04 -1.26262e+05 3.16706e+04 -9.45913e+04 Temperature Pressure (bar) Constr. rmsd 3.02945e+02 6.73688e+01 2.12538e-04 DD step 17036499 load imb.: force 17.5% Step Time Lambda 17036500 340730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13610e+03 1.20556e+04 3.56096e+01 5.66203e+01 -9.15951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46620e+04 -1.50644e+04 -1.26038e+05 3.12066e+04 -9.48310e+04 Temperature Pressure (bar) Constr. rmsd 2.98506e+02 4.91092e+01 1.85552e-04 DD step 17036999 load imb.: force 19.5% Step Time Lambda 17037000 340740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09799e+03 1.25118e+04 3.86781e+01 5.60675e+01 -9.10985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49399e+04 -1.53349e+04 -1.25669e+05 3.22416e+04 -9.34272e+04 Temperature Pressure (bar) Constr. rmsd 3.08407e+02 8.25902e+01 2.01630e-04 DD step 17037499 load imb.: force 25.0% Step Time Lambda 17037500 340750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24454e+03 1.21086e+04 1.97222e+01 6.69643e+01 -9.08365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49925e+04 -1.52480e+04 -1.25637e+05 3.14462e+04 -9.41910e+04 Temperature Pressure (bar) Constr. rmsd 3.00798e+02 -1.00120e+01 1.94926e-04 DD step 17037999 load imb.: force 19.9% Step Time Lambda 17038000 340760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19428e+03 1.21393e+04 2.35480e+01 6.87229e+01 -9.12916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49101e+04 -1.51987e+04 -1.25975e+05 3.09628e+04 -9.50118e+04 Temperature Pressure (bar) Constr. rmsd 2.96174e+02 1.07846e+02 1.95786e-04 DD step 17038499 load imb.: force 20.3% Step Time Lambda 17038500 340770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96403e+03 1.21795e+04 3.06110e+01 5.83058e+01 -9.16033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44439e+04 -1.52359e+04 -1.26051e+05 3.12448e+04 -9.48058e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 -8.44361e+01 1.97047e-04 DD step 17038999 load imb.: force 23.9% Step Time Lambda 17039000 340780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96086e+03 1.21844e+04 2.64972e+01 5.63311e+01 -9.12666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44167e+04 -1.51647e+04 -1.25620e+05 3.14213e+04 -9.41987e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 -1.04831e+02 2.06574e-04 DD step 17039499 load imb.: force 19.7% Step Time Lambda 17039500 340790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08998e+03 1.23378e+04 2.76699e+01 4.95684e+01 -9.14580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51153e+04 -1.52607e+04 -1.26329e+05 3.15385e+04 -9.47904e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 3.03355e+01 1.90376e-04 DD step 17039999 load imb.: force 19.3% Step Time Lambda 17040000 340800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18304e+03 1.22345e+04 2.02591e+01 5.25727e+01 -9.14319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50275e+04 -1.53429e+04 -1.26312e+05 3.15784e+04 -9.47336e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 -6.85048e+01 1.94943e-04 DD step 17040499 load imb.: force 19.5% Step Time Lambda 17040500 340810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19105e+03 1.22129e+04 4.56934e+01 5.29811e+01 -9.12350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47648e+04 -1.51742e+04 -1.25671e+05 3.12044e+04 -9.44670e+04 Temperature Pressure (bar) Constr. rmsd 2.98485e+02 -5.10167e+01 2.01415e-04 DD step 17040999 load imb.: force 19.7% Step Time Lambda 17041000 340820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11604e+03 1.23125e+04 5.03170e+01 4.38176e+01 -9.10267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47605e+04 -1.51961e+04 -1.25461e+05 3.14223e+04 -9.40383e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -1.54508e+01 1.98064e-04 DD step 17041499 load imb.: force 20.8% Step Time Lambda 17041500 340830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18949e+03 1.21231e+04 2.72162e+01 6.47918e+01 -9.19276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48459e+04 -1.53274e+04 -1.26696e+05 3.13628e+04 -9.53335e+04 Temperature Pressure (bar) Constr. rmsd 3.00001e+02 5.72201e+01 2.05679e-04 DD step 17041999 load imb.: force 21.4% Step Time Lambda 17042000 340840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03047e+03 1.20799e+04 3.15005e+01 6.68348e+01 -9.16776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45822e+04 -1.52560e+04 -1.26307e+05 3.10127e+04 -9.52944e+04 Temperature Pressure (bar) Constr. rmsd 2.96652e+02 -5.36503e+01 1.94688e-04 DD step 17042499 load imb.: force 25.0% Step Time Lambda 17042500 340850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09149e+03 1.21714e+04 3.05554e+01 7.44990e+01 -9.10226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48355e+04 -1.51846e+04 -1.25675e+05 3.16133e+04 -9.40614e+04 Temperature Pressure (bar) Constr. rmsd 3.02397e+02 3.93886e+01 1.92506e-04 DD step 17042999 load imb.: force 16.5% Step Time Lambda 17043000 340860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09013e+03 1.20430e+04 2.18687e+01 4.80589e+01 -9.12512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45602e+04 -1.51643e+04 -1.25773e+05 3.17752e+04 -9.39975e+04 Temperature Pressure (bar) Constr. rmsd 3.03945e+02 -2.13043e+01 1.92430e-04 DD step 17043499 load imb.: force 17.9% Step Time Lambda 17043500 340870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97335e+03 1.22865e+04 4.18101e+01 6.47841e+01 -9.19623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50520e+04 -1.53435e+04 -1.26991e+05 3.09719e+04 -9.60195e+04 Temperature Pressure (bar) Constr. rmsd 2.96261e+02 9.68346e+00 1.96025e-04 DD step 17043999 load imb.: force 18.7% Step Time Lambda 17044000 340880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89592e+03 1.24281e+04 4.03413e+01 5.43814e+01 -9.13048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47685e+04 -1.52672e+04 -1.25922e+05 3.10403e+04 -9.48815e+04 Temperature Pressure (bar) Constr. rmsd 2.96916e+02 -1.07050e+01 2.01465e-04 DD step 17044499 load imb.: force 18.7% Step Time Lambda 17044500 340890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21977e+03 1.22376e+04 2.94224e+01 5.33871e+01 -9.17088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48562e+04 -1.52855e+04 -1.26310e+05 3.17654e+04 -9.45448e+04 Temperature Pressure (bar) Constr. rmsd 3.03851e+02 -1.10187e+01 1.83431e-04 DD step 17044999 load imb.: force 17.9% Step Time Lambda 17045000 340900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96245e+03 1.22110e+04 4.00699e+01 5.78928e+01 -9.07794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50614e+04 -1.52028e+04 -1.25772e+05 3.12464e+04 -9.45259e+04 Temperature Pressure (bar) Constr. rmsd 2.98887e+02 1.70400e+00 2.06921e-04 DD step 17045499 load imb.: force 19.1% Step Time Lambda 17045500 340910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22347e+03 1.23029e+04 1.65615e+01 6.41207e+01 -9.11977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47472e+04 -1.53222e+04 -1.25660e+05 3.13446e+04 -9.43155e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 1.87966e+01 1.81529e-04 DD step 17045999 load imb.: force 22.6% Step Time Lambda 17046000 340920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99046e+03 1.22236e+04 3.62978e+01 6.82460e+01 -9.09618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47810e+04 -1.52832e+04 -1.25707e+05 3.13340e+04 -9.43734e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -2.76384e+01 1.87836e-04 DD step 17046499 load imb.: force 23.8% Step Time Lambda 17046500 340930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86244e+03 1.24034e+04 2.25783e+01 6.54531e+01 -9.11604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48104e+04 -1.52854e+04 -1.25902e+05 3.13325e+04 -9.45698e+04 Temperature Pressure (bar) Constr. rmsd 2.99711e+02 -1.83077e+01 1.89417e-04 DD step 17046999 load imb.: force 18.8% Step Time Lambda 17047000 340940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15607e+03 1.22757e+04 2.33652e+01 5.80135e+01 -9.11654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41929e+04 -1.51593e+04 -1.25004e+05 3.09089e+04 -9.40955e+04 Temperature Pressure (bar) Constr. rmsd 2.95659e+02 -2.35868e+01 2.09724e-04 DD step 17047499 load imb.: force 20.2% Step Time Lambda 17047500 340950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11915e+03 1.23648e+04 3.34607e+01 4.74053e+01 -9.10793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47693e+04 -1.52224e+04 -1.25506e+05 3.16227e+04 -9.38835e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 -5.63825e+01 2.01742e-04 DD step 17047999 load imb.: force 17.8% Step Time Lambda 17048000 340960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12675e+03 1.22812e+04 2.42765e+01 5.70447e+01 -9.15351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46737e+04 -1.52920e+04 -1.26011e+05 3.12851e+04 -9.47264e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 -1.25323e+02 1.94914e-04 DD step 17048499 load imb.: force 20.8% Step Time Lambda 17048500 340970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15515e+03 1.22842e+04 2.03112e+01 6.74275e+01 -9.11411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50214e+04 -1.52428e+04 -1.25878e+05 3.14831e+04 -9.43952e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 6.42387e+01 2.01484e-04 DD step 17048999 load imb.: force 23.9% Step Time Lambda 17049000 340980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09586e+03 1.23501e+04 3.55880e+01 5.29089e+01 -9.11101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51733e+04 -1.52634e+04 -1.26012e+05 3.09118e+04 -9.51005e+04 Temperature Pressure (bar) Constr. rmsd 2.95686e+02 1.86365e+01 1.95462e-04 DD step 17049499 load imb.: force 18.2% Step Time Lambda 17049500 340990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11195e+03 1.22705e+04 4.31556e+01 7.01947e+01 -9.13655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50671e+04 -1.52898e+04 -1.26227e+05 3.14047e+04 -9.48219e+04 Temperature Pressure (bar) Constr. rmsd 3.00401e+02 9.18002e+00 1.89613e-04 DD step 17049999 load imb.: force 21.4% Step Time Lambda 17050000 341000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20580e+03 1.21203e+04 2.01344e+01 6.32153e+01 -9.17108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47959e+04 -1.52141e+04 -1.26311e+05 3.15118e+04 -9.47996e+04 Temperature Pressure (bar) Constr. rmsd 3.01425e+02 -9.49616e+01 1.86486e-04 DD step 17050499 load imb.: force 21.2% Step Time Lambda 17050500 341010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01528e+03 1.23744e+04 2.42734e+01 6.22747e+01 -9.09249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50299e+04 -1.53634e+04 -1.25842e+05 3.12375e+04 -9.46046e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -1.79410e+01 1.95364e-04 DD step 17050999 load imb.: force 20.4% Step Time Lambda 17051000 341020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16725e+03 1.24622e+04 2.38025e+01 5.54968e+01 -9.10364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50287e+04 -1.53560e+04 -1.25712e+05 3.13075e+04 -9.44048e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 9.44684e+00 1.89576e-04 DD step 17051499 load imb.: force 18.4% Step Time Lambda 17051500 341030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26925e+03 1.22598e+04 3.63553e+01 5.53079e+01 -9.13780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48645e+04 -1.54398e+04 -1.26062e+05 3.13190e+04 -9.47426e+04 Temperature Pressure (bar) Constr. rmsd 2.99581e+02 -3.29511e+01 1.91050e-04 DD step 17051999 load imb.: force 16.0% Step Time Lambda 17052000 341040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14695e+03 1.22830e+04 4.43294e+01 7.73668e+01 -9.10989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41684e+04 -1.52994e+04 -1.25015e+05 3.14001e+04 -9.36150e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -8.12569e+01 1.91892e-04 DD step 17052499 load imb.: force 20.2% Step Time Lambda 17052500 341050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97679e+03 1.23990e+04 4.49557e+01 6.09467e+01 -9.05354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49364e+04 -1.53331e+04 -1.25323e+05 3.13092e+04 -9.40140e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 1.59477e+01 1.98130e-04 DD step 17052999 load imb.: force 19.2% Step Time Lambda 17053000 341060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13352e+03 1.20706e+04 2.88561e+01 6.56656e+01 -9.12848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45964e+04 -1.52806e+04 -1.25863e+05 3.13749e+04 -9.44884e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 -4.36728e+01 1.88028e-04 DD step 17053499 load imb.: force 21.4% Step Time Lambda 17053500 341070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06195e+03 1.23669e+04 2.99373e+01 4.80105e+01 -9.06915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46386e+04 -1.52630e+04 -1.25086e+05 3.10084e+04 -9.40779e+04 Temperature Pressure (bar) Constr. rmsd 2.96610e+02 3.29638e+01 2.03492e-04 DD step 17053999 load imb.: force 17.2% Step Time Lambda 17054000 341080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01858e+03 1.20708e+04 4.46576e+01 4.87704e+01 -9.13207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41593e+04 -1.51844e+04 -1.25482e+05 3.08394e+04 -9.46422e+04 Temperature Pressure (bar) Constr. rmsd 2.94994e+02 -1.29669e+02 1.93498e-04 DD step 17054499 load imb.: force 22.6% Step Time Lambda 17054500 341090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96516e+03 1.23836e+04 3.60791e+01 6.81478e+01 -9.10220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45147e+04 -1.51225e+04 -1.25206e+05 3.18758e+04 -9.33305e+04 Temperature Pressure (bar) Constr. rmsd 3.04908e+02 4.37032e+01 1.91716e-04 DD step 17054999 load imb.: force 18.4% Step Time Lambda 17055000 341100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08138e+03 1.25308e+04 3.34138e+01 8.04144e+01 -9.17500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47619e+04 -1.53279e+04 -1.26114e+05 3.14996e+04 -9.46141e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 -1.20010e+01 1.84421e-04 DD step 17055499 load imb.: force 19.3% Step Time Lambda 17055500 341110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95544e+03 1.24059e+04 3.08966e+01 6.20449e+01 -9.10980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50090e+04 -1.51993e+04 -1.25852e+05 3.12860e+04 -9.45660e+04 Temperature Pressure (bar) Constr. rmsd 2.99266e+02 -4.69294e+01 1.90679e-04 DD step 17055999 load imb.: force 16.9% Step Time Lambda 17056000 341120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24545e+03 1.26004e+04 3.93206e+01 5.01615e+01 -9.08811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58774e+04 -1.54739e+04 -1.26297e+05 3.10379e+04 -9.52592e+04 Temperature Pressure (bar) Constr. rmsd 2.96892e+02 1.29761e+01 1.87889e-04 DD step 17056499 load imb.: force 21.9% Step Time Lambda 17056500 341130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94929e+03 1.22218e+04 2.09689e+01 7.04280e+01 -9.04649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51883e+04 -1.52513e+04 -1.25642e+05 3.10172e+04 -9.46247e+04 Temperature Pressure (bar) Constr. rmsd 2.96695e+02 -2.89228e+01 1.89610e-04 DD step 17056999 load imb.: force 19.6% Step Time Lambda 17057000 341140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03045e+03 1.22317e+04 2.36918e+01 7.45839e+01 -9.11049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47338e+04 -1.53027e+04 -1.25781e+05 3.17466e+04 -9.40343e+04 Temperature Pressure (bar) Constr. rmsd 3.03672e+02 -1.94609e+01 2.11654e-04 DD step 17057499 load imb.: force 18.7% Step Time Lambda 17057500 341150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00930e+03 1.21688e+04 2.76720e+01 6.02519e+01 -9.12800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46634e+04 -1.52108e+04 -1.25888e+05 3.16649e+04 -9.42232e+04 Temperature Pressure (bar) Constr. rmsd 3.02890e+02 9.42551e+01 1.96904e-04 DD step 17057999 load imb.: force 17.7% Step Time Lambda 17058000 341160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93534e+03 1.21659e+04 2.18574e+01 7.28115e+01 -9.10608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47841e+04 -1.51173e+04 -1.25766e+05 3.12452e+04 -9.45211e+04 Temperature Pressure (bar) Constr. rmsd 2.98876e+02 -3.99765e+01 1.96792e-04 DD step 17058499 load imb.: force 18.7% Step Time Lambda 17058500 341170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28693e+03 1.22065e+04 2.29215e+01 6.41050e+01 -9.08703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47782e+04 -1.53167e+04 -1.25385e+05 3.13463e+04 -9.40385e+04 Temperature Pressure (bar) Constr. rmsd 2.99842e+02 -1.63323e+01 1.91032e-04 DD step 17058999 load imb.: force 19.9% Step Time Lambda 17059000 341180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15172e+03 1.19663e+04 2.89626e+01 5.52983e+01 -9.12081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42969e+04 -1.51295e+04 -1.25432e+05 3.19115e+04 -9.35206e+04 Temperature Pressure (bar) Constr. rmsd 3.05249e+02 -9.50665e+01 1.93841e-04 DD step 17059499 load imb.: force 19.7% Step Time Lambda 17059500 341190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96334e+03 1.26304e+04 2.00778e+01 8.09224e+01 -9.04166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51972e+04 -1.53277e+04 -1.25247e+05 3.14917e+04 -9.37550e+04 Temperature Pressure (bar) Constr. rmsd 3.01233e+02 4.04171e+01 1.90195e-04 DD step 17059999 load imb.: force 18.6% Step Time Lambda 17060000 341200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13943e+03 1.22555e+04 2.72395e+01 7.21019e+01 -9.11635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50768e+04 -1.52724e+04 -1.26019e+05 3.11972e+04 -9.48214e+04 Temperature Pressure (bar) Constr. rmsd 2.98416e+02 3.69474e+01 1.93173e-04 DD step 17060499 load imb.: force 17.8% Step Time Lambda 17060500 341210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99476e+03 1.24413e+04 4.20260e+01 5.52865e+01 -9.11947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55024e+04 -1.52747e+04 -1.26438e+05 3.09278e+04 -9.55106e+04 Temperature Pressure (bar) Constr. rmsd 2.95840e+02 -5.76771e+01 1.89617e-04 DD step 17060999 load imb.: force 22.0% Step Time Lambda 17061000 341220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13111e+03 1.23504e+04 1.63471e+01 5.64573e+01 -9.12160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52756e+04 -1.52791e+04 -1.26216e+05 3.12819e+04 -9.49344e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 -8.73532e+00 1.89288e-04 DD step 17061499 load imb.: force 21.2% Step Time Lambda 17061500 341230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21915e+03 1.23343e+04 2.91987e+01 7.31179e+01 -9.09126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44752e+04 -1.52955e+04 -1.25028e+05 3.16072e+04 -9.34203e+04 Temperature Pressure (bar) Constr. rmsd 3.02338e+02 -6.25944e+01 2.12068e-04 DD step 17061999 load imb.: force 17.6% Step Time Lambda 17062000 341240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99463e+03 1.21880e+04 2.40320e+01 5.27635e+01 -9.09946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46489e+04 -1.51475e+04 -1.25532e+05 3.12447e+04 -9.42868e+04 Temperature Pressure (bar) Constr. rmsd 2.98871e+02 5.32217e+01 1.86187e-04 DD step 17062499 load imb.: force 20.7% Step Time Lambda 17062500 341250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99719e+03 1.22167e+04 2.55924e+01 5.45046e+01 -9.02800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45407e+04 -1.51200e+04 -1.24647e+05 3.10005e+04 -9.36462e+04 Temperature Pressure (bar) Constr. rmsd 2.96535e+02 -9.31757e+01 1.86420e-04 DD step 17062999 load imb.: force 22.1% Step Time Lambda 17063000 341260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07922e+03 1.22572e+04 3.65109e+01 4.45447e+01 -9.08073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41483e+04 -1.51893e+04 -1.24727e+05 3.15108e+04 -9.32167e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 2.62543e+01 1.96481e-04 DD step 17063499 load imb.: force 19.9% Step Time Lambda 17063500 341270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13824e+03 1.20474e+04 3.89326e+01 5.20033e+01 -9.08522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48690e+04 -1.52114e+04 -1.25656e+05 3.13830e+04 -9.42731e+04 Temperature Pressure (bar) Constr. rmsd 3.00194e+02 -1.70713e+01 2.11158e-04 DD step 17063999 load imb.: force 21.1% Step Time Lambda 17064000 341280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04324e+03 1.21200e+04 3.61701e+01 4.95845e+01 -9.13245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49074e+04 -1.52098e+04 -1.26193e+05 3.16926e+04 -9.45002e+04 Temperature Pressure (bar) Constr. rmsd 3.03155e+02 -1.50854e+01 2.07244e-04 DD step 17064499 load imb.: force 18.9% Step Time Lambda 17064500 341290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99762e+03 1.22206e+04 2.76298e+01 6.27940e+01 -9.09256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51779e+04 -1.52817e+04 -1.26076e+05 3.15103e+04 -9.45662e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 2.00643e+01 2.09240e-04 DD step 17064999 load imb.: force 18.7% Step Time Lambda 17065000 341300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90518e+03 1.21192e+04 2.16780e+01 6.12835e+01 -9.06425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52702e+04 -1.53625e+04 -1.26168e+05 3.16127e+04 -9.45552e+04 Temperature Pressure (bar) Constr. rmsd 3.02390e+02 5.92152e+01 2.00669e-04 DD step 17065499 load imb.: force 19.4% Step Time Lambda 17065500 341310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17340e+03 1.23491e+04 2.80403e+01 3.99794e+01 -9.10275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50981e+04 -1.54216e+04 -1.25957e+05 3.12479e+04 -9.47088e+04 Temperature Pressure (bar) Constr. rmsd 2.98902e+02 -5.42274e+01 2.02487e-04 DD step 17065999 load imb.: force 18.2% Step Time Lambda 17066000 341320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89034e+03 1.23962e+04 3.24076e+01 8.40952e+01 -9.11633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49255e+04 -1.52946e+04 -1.25980e+05 3.12122e+04 -9.47682e+04 Temperature Pressure (bar) Constr. rmsd 2.98560e+02 -9.97922e+01 1.93637e-04 DD step 17066499 load imb.: force 23.7% Step Time Lambda 17066500 341330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90490e+03 1.22839e+04 4.17380e+01 2.83587e+01 -9.10296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51622e+04 -1.51610e+04 -1.26094e+05 3.11411e+04 -9.49528e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 6.76166e+01 1.91621e-04 DD step 17066999 load imb.: force 23.9% Step Time Lambda 17067000 341340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97810e+03 1.22120e+04 2.74209e+01 6.81149e+01 -9.11038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43661e+04 -1.52336e+04 -1.25418e+05 3.15790e+04 -9.38388e+04 Temperature Pressure (bar) Constr. rmsd 3.02069e+02 -3.29346e+01 1.99350e-04 DD step 17067499 load imb.: force 22.4% Step Time Lambda 17067500 341350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01401e+03 1.22879e+04 1.54720e+01 7.19994e+01 -9.09238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49873e+04 -1.53485e+04 -1.25870e+05 3.18828e+04 -9.39874e+04 Temperature Pressure (bar) Constr. rmsd 3.04974e+02 -1.41330e+01 1.98713e-04 DD step 17067999 load imb.: force 25.7% Step Time Lambda 17068000 341360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95762e+03 1.23222e+04 3.67016e+01 5.51995e+01 -9.05153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52740e+04 -1.51633e+04 -1.25581e+05 3.11677e+04 -9.44132e+04 Temperature Pressure (bar) Constr. rmsd 2.98134e+02 6.28045e+01 1.95180e-04 DD step 17068499 load imb.: force 19.5% Step Time Lambda 17068500 341370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03724e+03 1.22918e+04 2.82229e+01 6.75919e+01 -9.08767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49389e+04 -1.51854e+04 -1.25576e+05 3.12175e+04 -9.43587e+04 Temperature Pressure (bar) Constr. rmsd 2.98611e+02 3.33496e+01 1.90665e-04 DD step 17068999 load imb.: force 19.8% Step Time Lambda 17069000 341380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13850e+03 1.19944e+04 2.14236e+01 5.31597e+01 -9.11395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46319e+04 -1.51877e+04 -1.25752e+05 3.13121e+04 -9.44395e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 7.17334e+01 1.91848e-04 DD step 17069499 load imb.: force 22.3% Step Time Lambda 17069500 341390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90289e+03 1.22384e+04 2.55781e+01 6.90447e+01 -9.07439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47142e+04 -1.51988e+04 -1.25421e+05 3.15229e+04 -9.38980e+04 Temperature Pressure (bar) Constr. rmsd 3.01532e+02 8.76380e+00 1.96641e-04 DD step 17069999 load imb.: force 23.4% Step Time Lambda 17070000 341400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11605e+03 1.24379e+04 2.31394e+01 5.57335e+01 -9.10801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51698e+04 -1.54042e+04 -1.26021e+05 3.14741e+04 -9.45471e+04 Temperature Pressure (bar) Constr. rmsd 3.01065e+02 1.35369e+01 1.98846e-04 DD step 17070499 load imb.: force 22.6% Step Time Lambda 17070500 341410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09748e+03 1.21662e+04 3.95672e+01 8.73483e+01 -9.08158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49105e+04 -1.52493e+04 -1.25585e+05 3.13295e+04 -9.42555e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 4.57203e+01 1.95151e-04 DD step 17070999 load imb.: force 19.8% Step Time Lambda 17071000 341420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96191e+03 1.24183e+04 2.48819e+01 4.43956e+01 -9.05524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50352e+04 -1.54050e+04 -1.25543e+05 3.15915e+04 -9.39516e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 -1.95323e+01 2.04707e-04 DD step 17071499 load imb.: force 27.5% Step Time Lambda 17071500 341430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87623e+03 1.22758e+04 2.81964e+01 6.81246e+01 -9.09650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44844e+04 -1.52411e+04 -1.25442e+05 3.14962e+04 -9.39460e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 -7.49200e+00 1.95532e-04 DD step 17071999 load imb.: force 25.0% Step Time Lambda 17072000 341440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07918e+03 1.23031e+04 3.13667e+01 5.46291e+01 -9.09397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50346e+04 -1.52124e+04 -1.25718e+05 3.11128e+04 -9.46057e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 6.01888e+01 1.92084e-04 DD step 17072499 load imb.: force 17.2% Step Time Lambda 17072500 341450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11381e+03 1.22601e+04 3.17208e+01 7.06768e+01 -9.07525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46218e+04 -1.52974e+04 -1.25195e+05 3.12089e+04 -9.39865e+04 Temperature Pressure (bar) Constr. rmsd 2.98528e+02 6.93496e+01 1.88016e-04 DD step 17072999 load imb.: force 21.6% Step Time Lambda 17073000 341460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92817e+03 1.24076e+04 2.56675e+01 5.09083e+01 -9.10623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44254e+04 -1.53229e+04 -1.25398e+05 3.16155e+04 -9.37828e+04 Temperature Pressure (bar) Constr. rmsd 3.02418e+02 -6.12056e+01 2.03016e-04 DD step 17073499 load imb.: force 21.7% Step Time Lambda 17073500 341470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06002e+03 1.21453e+04 2.22549e+01 8.25481e+01 -9.04647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50318e+04 -1.52659e+04 -1.25452e+05 3.13122e+04 -9.41400e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 1.59996e+01 1.98979e-04 DD step 17073999 load imb.: force 21.6% Step Time Lambda 17074000 341480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07258e+03 1.21244e+04 4.24017e+01 5.10467e+01 -9.09235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45259e+04 -1.53075e+04 -1.25466e+05 3.11691e+04 -9.42973e+04 Temperature Pressure (bar) Constr. rmsd 2.98148e+02 -9.68601e+01 1.87806e-04 DD step 17074499 load imb.: force 24.6% Step Time Lambda 17074500 341490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06697e+03 1.21849e+04 2.75591e+01 5.87528e+01 -9.10029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42957e+04 -1.52888e+04 -1.25249e+05 3.17881e+04 -9.34613e+04 Temperature Pressure (bar) Constr. rmsd 3.04069e+02 7.14448e+01 2.03984e-04 DD step 17074999 load imb.: force 22.9% Step Time Lambda 17075000 341500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90338e+03 1.20634e+04 3.29952e+01 6.87104e+01 -9.10304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48681e+04 -1.51143e+04 -1.25944e+05 3.13917e+04 -9.45526e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 1.26164e+01 1.88396e-04 DD step 17075499 load imb.: force 20.9% Step Time Lambda 17075500 341510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08004e+03 1.21472e+04 2.52196e+01 6.55661e+01 -9.10102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46040e+04 -1.52541e+04 -1.25550e+05 3.16322e+04 -9.39181e+04 Temperature Pressure (bar) Constr. rmsd 3.02577e+02 -3.98623e+01 1.86903e-04 DD step 17075999 load imb.: force 23.7% Step Time Lambda 17076000 341520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89106e+03 1.23980e+04 3.03811e+01 5.51386e+01 -9.11848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47813e+04 -1.52686e+04 -1.25860e+05 3.15870e+04 -9.42732e+04 Temperature Pressure (bar) Constr. rmsd 3.02145e+02 7.92100e+00 2.10798e-04 DD step 17076499 load imb.: force 16.9% Step Time Lambda 17076500 341530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20871e+03 1.23328e+04 1.84737e+01 4.65951e+01 -9.12069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46811e+04 -1.53145e+04 -1.25596e+05 3.13844e+04 -9.42115e+04 Temperature Pressure (bar) Constr. rmsd 3.00207e+02 -5.06940e+01 1.98086e-04 DD step 17076999 load imb.: force 22.2% Step Time Lambda 17077000 341540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90692e+03 1.21945e+04 1.75562e+01 5.20950e+01 -9.07374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44128e+04 -1.51843e+04 -1.25163e+05 3.17877e+04 -9.33757e+04 Temperature Pressure (bar) Constr. rmsd 3.04065e+02 -2.32936e+01 1.94417e-04 DD step 17077499 load imb.: force 17.9% Step Time Lambda 17077500 341550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24815e+03 1.22098e+04 3.54931e+01 4.35330e+01 -9.11139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47845e+04 -1.54071e+04 -1.25768e+05 3.16530e+04 -9.41154e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 1.35617e+02 1.99307e-04 DD step 17077999 load imb.: force 18.9% Step Time Lambda 17078000 341560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06322e+03 1.24149e+04 3.50423e+01 7.60036e+01 -9.05788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50304e+04 -1.53885e+04 -1.25408e+05 3.13701e+04 -9.40384e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 -1.42341e+01 1.99763e-04 DD step 17078499 load imb.: force 21.7% Step Time Lambda 17078500 341570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04665e+03 1.22470e+04 2.40403e+01 5.72853e+01 -9.06554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54102e+04 -1.53744e+04 -1.26065e+05 3.13671e+04 -9.46980e+04 Temperature Pressure (bar) Constr. rmsd 3.00042e+02 3.43146e+01 2.04311e-04 DD step 17078999 load imb.: force 19.0% Step Time Lambda 17079000 341580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12013e+03 1.22337e+04 2.70293e+01 6.03120e+01 -9.13272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54166e+04 -1.54353e+04 -1.26738e+05 3.12799e+04 -9.54580e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 -1.29727e+01 1.93729e-04 DD step 17079499 load imb.: force 20.6% Step Time Lambda 17079500 341590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96472e+03 1.22149e+04 2.44187e+01 7.47067e+01 -9.18067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48481e+04 -1.51263e+04 -1.26502e+05 3.07310e+04 -9.57714e+04 Temperature Pressure (bar) Constr. rmsd 2.93957e+02 1.03413e+01 1.91706e-04 DD step 17079999 load imb.: force 22.3% Step Time Lambda 17080000 341600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99351e+03 1.23686e+04 2.04259e+01 5.23471e+01 -9.05421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47055e+04 -1.52248e+04 -1.25037e+05 3.17974e+04 -9.32400e+04 Temperature Pressure (bar) Constr. rmsd 3.04158e+02 1.60697e+00 2.09270e-04 DD step 17080499 load imb.: force 20.3% Step Time Lambda 17080500 341610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18864e+03 1.23172e+04 2.26716e+01 8.11971e+01 -9.14438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47301e+04 -1.51771e+04 -1.25741e+05 3.13911e+04 -9.43503e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 1.26416e+02 1.95326e-04 DD step 17080999 load imb.: force 19.8% Step Time Lambda 17081000 341620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16900e+03 1.22934e+04 3.18530e+01 5.99065e+01 -9.08115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49055e+04 -1.52560e+04 -1.25419e+05 3.14381e+04 -9.39807e+04 Temperature Pressure (bar) Constr. rmsd 3.00721e+02 -1.72799e+01 1.97207e-04 DD step 17081499 load imb.: force 23.3% Step Time Lambda 17081500 341630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15774e+03 1.24049e+04 3.63502e+01 7.76593e+01 -9.10089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50656e+04 -1.54869e+04 -1.25885e+05 3.13201e+04 -9.45646e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 -1.47044e+02 1.99476e-04 DD step 17081999 load imb.: force 19.9% Step Time Lambda 17082000 341640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17708e+03 1.23758e+04 2.64287e+01 5.23696e+01 -9.07126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52689e+04 -1.52141e+04 -1.25564e+05 3.12866e+04 -9.42773e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 2.52438e+01 1.90078e-04 DD step 17082499 load imb.: force 19.4% Step Time Lambda 17082500 341650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92095e+03 1.21631e+04 2.14613e+01 7.77292e+01 -9.12605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48734e+04 -1.52827e+04 -1.26233e+05 3.13315e+04 -9.49018e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 1.61206e+01 1.97200e-04 DD step 17082999 load imb.: force 22.0% Step Time Lambda 17083000 341660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91222e+03 1.23007e+04 2.83401e+01 6.66021e+01 -9.15088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47878e+04 -1.52281e+04 -1.26217e+05 3.14131e+04 -9.48037e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 5.26500e+01 1.97021e-04 DD step 17083499 load imb.: force 22.7% Step Time Lambda 17083500 341670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06788e+03 1.25507e+04 2.82856e+01 6.57402e+01 -9.08475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51778e+04 -1.52997e+04 -1.25612e+05 3.14957e+04 -9.41167e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 -6.24448e+01 2.03333e-04 DD step 17083999 load imb.: force 18.9% Step Time Lambda 17084000 341680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06999e+03 1.20826e+04 4.82819e+01 8.23980e+01 -9.11197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46180e+04 -1.52142e+04 -1.25669e+05 3.14004e+04 -9.42682e+04 Temperature Pressure (bar) Constr. rmsd 3.00360e+02 -8.48811e+01 1.96121e-04 DD step 17084499 load imb.: force 22.2% Step Time Lambda 17084500 341690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05942e+03 1.21063e+04 2.12096e+01 6.34468e+01 -9.11673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44187e+04 -1.50514e+04 -1.25387e+05 3.14576e+04 -9.39295e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 4.44461e+00 1.92978e-04 DD step 17084999 load imb.: force 19.9% Step Time Lambda 17085000 341700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98864e+03 1.21604e+04 3.73760e+01 5.32841e+01 -9.12699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49501e+04 -1.51784e+04 -1.26159e+05 3.11517e+04 -9.50070e+04 Temperature Pressure (bar) Constr. rmsd 2.97981e+02 -1.97489e+01 1.89040e-04 DD step 17085499 load imb.: force 17.4% Step Time Lambda 17085500 341710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10465e+03 1.23492e+04 3.55435e+01 6.97995e+01 -9.09677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42250e+04 -1.54443e+04 -1.25078e+05 3.15674e+04 -9.35103e+04 Temperature Pressure (bar) Constr. rmsd 3.01958e+02 5.11087e+01 1.97114e-04 DD step 17085999 load imb.: force 21.1% Step Time Lambda 17086000 341720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11830e+03 1.22761e+04 4.58474e+01 7.44986e+01 -9.05226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47052e+04 -1.51901e+04 -1.24903e+05 3.20405e+04 -9.28626e+04 Temperature Pressure (bar) Constr. rmsd 3.06483e+02 8.64950e+01 2.07707e-04 DD step 17086499 load imb.: force 19.3% Step Time Lambda 17086500 341730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17071e+03 1.22338e+04 3.72468e+01 6.57844e+01 -9.12706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48756e+04 -1.53332e+04 -1.25972e+05 3.15227e+04 -9.44491e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 -7.69383e+01 1.97103e-04 DD step 17086999 load imb.: force 20.8% Step Time Lambda 17087000 341740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04420e+03 1.20669e+04 2.03206e+01 6.02662e+01 -9.12837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44463e+04 -1.52665e+04 -1.25805e+05 3.10012e+04 -9.48036e+04 Temperature Pressure (bar) Constr. rmsd 2.96541e+02 -1.85976e+01 1.97203e-04 DD step 17087499 load imb.: force 21.6% Step Time Lambda 17087500 341750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28357e+03 1.24188e+04 2.62150e+01 8.20666e+01 -9.16721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55702e+04 -1.54057e+04 -1.26837e+05 3.12290e+04 -9.56083e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 -8.12565e+01 1.97510e-04 DD step 17087999 load imb.: force 19.7% Step Time Lambda 17088000 341760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88115e+03 1.21563e+04 1.12515e+01 5.51255e+01 -9.11079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47631e+04 -1.51923e+04 -1.25959e+05 3.11183e+04 -9.48411e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 -5.88916e-01 1.94670e-04 DD step 17088499 load imb.: force 21.7% Step Time Lambda 17088500 341770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01026e+03 1.20219e+04 4.07822e+01 5.99765e+01 -9.10387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44528e+04 -1.51537e+04 -1.25512e+05 3.13503e+04 -9.41620e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 -1.92666e+01 1.76899e-04 DD step 17088999 load imb.: force 23.3% Step Time Lambda 17089000 341780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94166e+03 1.20535e+04 2.78065e+01 4.02920e+01 -9.06380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45942e+04 -1.51300e+04 -1.25299e+05 3.11817e+04 -9.41173e+04 Temperature Pressure (bar) Constr. rmsd 2.98268e+02 -1.52950e+01 1.97701e-04 DD step 17089499 load imb.: force 18.7% Step Time Lambda 17089500 341790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06575e+03 1.24012e+04 2.71001e+01 5.21358e+01 -9.14950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51955e+04 -1.53043e+04 -1.26449e+05 3.14840e+04 -9.49646e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 5.39863e+01 1.97375e-04 DD step 17089999 load imb.: force 19.9% Step Time Lambda 17090000 341800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99764e+03 1.25041e+04 3.32351e+01 6.12857e+01 -9.11645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47469e+04 -1.52687e+04 -1.25584e+05 3.19921e+04 -9.35918e+04 Temperature Pressure (bar) Constr. rmsd 3.06020e+02 1.34580e+01 2.00979e-04 DD step 17090499 load imb.: force 19.2% Step Time Lambda 17090500 341810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12207e+03 1.23245e+04 1.94876e+01 7.07637e+01 -9.12964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58477e+04 -1.53965e+04 -1.27004e+05 3.17027e+04 -9.53011e+04 Temperature Pressure (bar) Constr. rmsd 3.03252e+02 6.39117e+01 1.93766e-04 DD step 17090999 load imb.: force 18.0% Step Time Lambda 17091000 341820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02153e+03 1.22450e+04 3.02838e+01 6.00169e+01 -9.16401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42471e+04 -1.51468e+04 -1.25677e+05 3.16238e+04 -9.40534e+04 Temperature Pressure (bar) Constr. rmsd 3.02497e+02 5.51918e+00 1.99671e-04 DD step 17091499 load imb.: force 20.0% Step Time Lambda 17091500 341830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05891e+03 1.21782e+04 3.81853e+01 7.28930e+01 -9.10234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47099e+04 -1.53063e+04 -1.25692e+05 3.10933e+04 -9.45982e+04 Temperature Pressure (bar) Constr. rmsd 2.97423e+02 -1.51932e+01 1.89439e-04 DD step 17091999 load imb.: force 18.3% Step Time Lambda 17092000 341840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13748e+03 1.22488e+04 2.47163e+01 7.18005e+01 -9.13272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46605e+04 -1.53007e+04 -1.25806e+05 3.08728e+04 -9.49328e+04 Temperature Pressure (bar) Constr. rmsd 2.95313e+02 7.98218e+01 2.03454e-04 DD step 17092499 load imb.: force 19.9% Step Time Lambda 17092500 341850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06949e+03 1.21135e+04 3.90974e+01 4.85247e+01 -9.11784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45728e+04 -1.52426e+04 -1.25723e+05 3.13599e+04 -9.43632e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 4.39286e+01 2.03473e-04 DD step 17092999 load imb.: force 22.2% Step Time Lambda 17093000 341860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10384e+03 1.23768e+04 2.84870e+01 6.82515e+01 -9.12628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50445e+04 -1.54500e+04 -1.26180e+05 3.11640e+04 -9.50160e+04 Temperature Pressure (bar) Constr. rmsd 2.98099e+02 2.03145e+01 1.91792e-04 DD step 17093499 load imb.: force 16.8% Step Time Lambda 17093500 341870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86284e+03 1.24142e+04 3.94550e+01 4.98328e+01 -9.05355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54478e+04 -1.51944e+04 -1.25811e+05 3.13234e+04 -9.44880e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 4.81542e+01 1.88256e-04 DD step 17093999 load imb.: force 24.6% Step Time Lambda 17094000 341880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09077e+03 1.23505e+04 2.71113e+01 7.44249e+01 -9.09217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51774e+04 -1.54212e+04 -1.25978e+05 3.15949e+04 -9.43827e+04 Temperature Pressure (bar) Constr. rmsd 3.02220e+02 -1.26051e+02 1.96265e-04 DD step 17094499 load imb.: force 23.0% Step Time Lambda 17094500 341890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14409e+03 1.22851e+04 3.67262e+01 6.68750e+01 -9.09300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46193e+04 -1.53765e+04 -1.25393e+05 3.09528e+04 -9.44402e+04 Temperature Pressure (bar) Constr. rmsd 2.96079e+02 3.85083e+01 1.94993e-04 DD step 17094999 load imb.: force 19.6% Step Time Lambda 17095000 341900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10899e+03 1.23659e+04 3.73673e+01 6.06764e+01 -9.09295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53700e+04 -1.54106e+04 -1.26137e+05 3.14897e+04 -9.46474e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 -6.38416e+01 2.00810e-04 DD step 17095499 load imb.: force 18.2% Step Time Lambda 17095500 341910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06346e+03 1.25203e+04 3.62566e+01 5.32656e+01 -9.10478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57938e+04 -1.55177e+04 -1.26686e+05 3.21864e+04 -9.44996e+04 Temperature Pressure (bar) Constr. rmsd 3.07879e+02 6.80135e+01 2.10090e-04 DD step 17095999 load imb.: force 17.7% Step Time Lambda 17096000 341920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95836e+03 1.20976e+04 2.44034e+01 4.33287e+01 -9.09774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44906e+04 -1.51530e+04 -1.25497e+05 3.14076e+04 -9.40898e+04 Temperature Pressure (bar) Constr. rmsd 3.00429e+02 3.37073e+01 1.92858e-04 DD step 17096499 load imb.: force 19.8% Step Time Lambda 17096500 341930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06758e+03 1.20873e+04 1.78331e+01 6.47357e+01 -9.14101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41653e+04 -1.50715e+04 -1.25409e+05 3.16623e+04 -9.37472e+04 Temperature Pressure (bar) Constr. rmsd 3.02865e+02 1.30890e+01 2.03539e-04 DD step 17096999 load imb.: force 19.5% Step Time Lambda 17097000 341940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17539e+03 1.20448e+04 9.64384e+00 6.56079e+01 -9.15672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47464e+04 -1.52663e+04 -1.26284e+05 3.16971e+04 -9.45874e+04 Temperature Pressure (bar) Constr. rmsd 3.03198e+02 -2.21058e+01 1.89966e-04 DD step 17097499 load imb.: force 20.9% Step Time Lambda 17097500 341950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05373e+03 1.21700e+04 2.00295e+01 5.37609e+01 -9.13299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45862e+04 -1.51463e+04 -1.25765e+05 3.11257e+04 -9.46392e+04 Temperature Pressure (bar) Constr. rmsd 2.97732e+02 1.18570e+01 1.91034e-04 DD step 17097999 load imb.: force 18.7% Step Time Lambda 17098000 341960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00170e+03 1.21862e+04 3.70084e+01 4.58074e+01 -9.12026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45445e+04 -1.51628e+04 -1.25639e+05 3.16238e+04 -9.40154e+04 Temperature Pressure (bar) Constr. rmsd 3.02497e+02 1.96362e+01 1.87300e-04 DD step 17098499 load imb.: force 19.0% Step Time Lambda 17098500 341970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02623e+03 1.18580e+04 3.21760e+01 5.32138e+01 -9.11835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37612e+04 -1.50526e+04 -1.25028e+05 3.14588e+04 -9.35689e+04 Temperature Pressure (bar) Constr. rmsd 3.00919e+02 2.20245e+01 1.96192e-04 DD step 17098999 load imb.: force 20.9% Step Time Lambda 17099000 341980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01070e+03 1.22808e+04 4.40352e+01 6.11793e+01 -9.09064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52393e+04 -1.54445e+04 -1.26193e+05 3.16213e+04 -9.45721e+04 Temperature Pressure (bar) Constr. rmsd 3.02474e+02 3.33838e+01 1.86280e-04 DD step 17099499 load imb.: force 18.0% Step Time Lambda 17099500 341990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92369e+03 1.23397e+04 1.97543e+01 6.98783e+01 -9.10168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55530e+04 -1.53786e+04 -1.26595e+05 3.17980e+04 -9.47973e+04 Temperature Pressure (bar) Constr. rmsd 3.04163e+02 5.78109e+01 2.01691e-04 DD step 17099999 load imb.: force 21.8% Step Time Lambda 17100000 342000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99879e+03 1.24448e+04 2.69085e+01 5.64536e+01 -9.09459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50401e+04 -1.53838e+04 -1.25843e+05 3.15818e+04 -9.42611e+04 Temperature Pressure (bar) Constr. rmsd 3.02095e+02 5.64808e+01 2.10807e-04 DD step 17100499 load imb.: force 19.5% Step Time Lambda 17100500 342010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05028e+03 1.23044e+04 2.42688e+01 4.66024e+01 -9.16213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52886e+04 -1.52876e+04 -1.26772e+05 3.08404e+04 -9.59315e+04 Temperature Pressure (bar) Constr. rmsd 2.95003e+02 -3.65106e+01 1.88797e-04 DD step 17100999 load imb.: force 22.5% Step Time Lambda 17101000 342020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19466e+03 1.21855e+04 1.55130e+01 6.68834e+01 -9.09155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45666e+04 -1.51199e+04 -1.25140e+05 3.14520e+04 -9.36876e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 -7.42048e+01 1.93684e-04 DD step 17101499 load imb.: force 19.5% Step Time Lambda 17101500 342030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24154e+03 1.22634e+04 1.24988e+01 4.69988e+01 -9.16804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43118e+04 -1.54626e+04 -1.25890e+05 3.18612e+04 -9.40291e+04 Temperature Pressure (bar) Constr. rmsd 3.04768e+02 -2.48605e+01 2.00813e-04 DD step 17101999 load imb.: force 19.6% Step Time Lambda 17102000 342040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08581e+03 1.22797e+04 3.32278e+01 5.20131e+01 -9.07599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57899e+04 -1.52706e+04 -1.26370e+05 3.11759e+04 -9.51936e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 1.01994e+02 1.99196e-04 DD step 17102499 load imb.: force 19.8% Step Time Lambda 17102500 342050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27001e+03 1.22205e+04 2.21385e+01 5.89378e+01 -9.08398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50510e+04 -1.54114e+04 -1.25731e+05 3.13872e+04 -9.43434e+04 Temperature Pressure (bar) Constr. rmsd 3.00234e+02 -1.14093e+01 1.97507e-04 DD step 17102999 load imb.: force 20.6% Step Time Lambda 17103000 342060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18302e+03 1.22599e+04 3.54524e+01 5.79677e+01 -9.15078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44535e+04 -1.52798e+04 -1.25705e+05 3.05578e+04 -9.51470e+04 Temperature Pressure (bar) Constr. rmsd 2.92300e+02 -4.83696e+01 1.93846e-04 DD step 17103499 load imb.: force 18.9% Step Time Lambda 17103500 342070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23042e+03 1.22156e+04 3.20420e+01 6.06178e+01 -9.07432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48869e+04 -1.53923e+04 -1.25484e+05 3.14558e+04 -9.40279e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 -4.42431e+01 1.89421e-04 DD step 17103999 load imb.: force 20.7% Step Time Lambda 17104000 342080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07578e+03 1.18004e+04 4.03808e+01 7.23300e+01 -9.13029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42464e+04 -1.50812e+04 -1.25642e+05 3.13161e+04 -9.43255e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 3.59583e+01 2.12542e-04 DD step 17104499 load imb.: force 20.0% Step Time Lambda 17104500 342090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13610e+03 1.23548e+04 3.52536e+01 6.38825e+01 -9.08154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53196e+04 -1.54415e+04 -1.25986e+05 3.17054e+04 -9.42811e+04 Temperature Pressure (bar) Constr. rmsd 3.03277e+02 4.35808e+01 1.97560e-04 DD step 17104999 load imb.: force 19.6% Step Time Lambda 17105000 342100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26936e+03 1.21946e+04 1.74425e+01 9.26997e+01 -9.10488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48949e+04 -1.53606e+04 -1.25730e+05 3.14143e+04 -9.43159e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 6.49377e+01 1.94230e-04 DD step 17105499 load imb.: force 22.6% Step Time Lambda 17105500 342110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10402e+03 1.24320e+04 3.27856e+01 5.60687e+01 -9.11466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49278e+04 -1.53230e+04 -1.25772e+05 3.10222e+04 -9.47502e+04 Temperature Pressure (bar) Constr. rmsd 2.96743e+02 -7.98820e+01 2.01548e-04 DD step 17105999 load imb.: force 20.6% Step Time Lambda 17106000 342120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19617e+03 1.22490e+04 1.94945e+01 7.90425e+01 -9.17492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43307e+04 -1.52081e+04 -1.25744e+05 3.09844e+04 -9.47598e+04 Temperature Pressure (bar) Constr. rmsd 2.96381e+02 -1.09220e+02 1.86979e-04 DD step 17106499 load imb.: force 20.1% Step Time Lambda 17106500 342130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08674e+03 1.21575e+04 1.57925e+01 4.20400e+01 -9.09847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49004e+04 -1.52027e+04 -1.25786e+05 3.14946e+04 -9.42911e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 4.55765e+01 1.97993e-04 DD step 17106999 load imb.: force 19.8% Step Time Lambda 17107000 342140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02960e+03 1.23259e+04 2.95015e+01 5.58473e+01 -9.13938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50402e+04 -1.53367e+04 -1.26330e+05 3.17001e+04 -9.46297e+04 Temperature Pressure (bar) Constr. rmsd 3.03227e+02 9.32990e+01 1.95254e-04 DD step 17107499 load imb.: force 18.6% Step Time Lambda 17107500 342150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03755e+03 1.22797e+04 2.80917e+01 5.86264e+01 -9.11839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47911e+04 -1.51759e+04 -1.25747e+05 3.11946e+04 -9.45523e+04 Temperature Pressure (bar) Constr. rmsd 2.98391e+02 -1.48970e+01 1.86924e-04 DD step 17107999 load imb.: force 20.1% Step Time Lambda 17108000 342160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01855e+03 1.22438e+04 3.66306e+01 5.95224e+01 -9.10185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46437e+04 -1.52913e+04 -1.25595e+05 3.14808e+04 -9.41141e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 2.98870e+00 1.93601e-04 DD step 17108499 load imb.: force 16.4% Step Time Lambda 17108500 342170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94719e+03 1.21710e+04 2.91009e+01 4.44800e+01 -9.13772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45677e+04 -1.51837e+04 -1.25937e+05 3.16869e+04 -9.42499e+04 Temperature Pressure (bar) Constr. rmsd 3.03101e+02 -2.25978e+01 1.99080e-04 DD step 17108999 load imb.: force 19.9% Step Time Lambda 17109000 342180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08880e+03 1.24125e+04 1.66462e+01 6.00135e+01 -9.12446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52384e+04 -1.53680e+04 -1.26273e+05 3.16751e+04 -9.45979e+04 Temperature Pressure (bar) Constr. rmsd 3.02988e+02 3.25224e+00 1.96982e-04 DD step 17109499 load imb.: force 15.7% Step Time Lambda 17109500 342190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19482e+03 1.23282e+04 3.21226e+01 7.14681e+01 -9.12052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49418e+04 -1.53888e+04 -1.25909e+05 3.16935e+04 -9.42157e+04 Temperature Pressure (bar) Constr. rmsd 3.03164e+02 4.66469e+01 1.92192e-04 DD step 17109999 load imb.: force 19.2% Step Time Lambda 17110000 342200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03060e+03 1.20918e+04 3.79096e+01 6.49007e+01 -9.12780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49527e+04 -1.52089e+04 -1.26214e+05 3.11557e+04 -9.50586e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 -1.41333e+01 1.88460e-04 DD step 17110499 load imb.: force 16.5% Step Time Lambda 17110500 342210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20136e+03 1.22262e+04 3.08093e+01 5.16267e+01 -9.12544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42853e+04 -1.52600e+04 -1.25290e+05 3.12975e+04 -9.39923e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 -3.06381e+01 1.91001e-04 DD step 17110999 load imb.: force 21.7% Step Time Lambda 17111000 342220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13153e+03 1.23574e+04 1.90666e+01 7.06328e+01 -9.14058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45929e+04 -1.53100e+04 -1.25730e+05 3.11956e+04 -9.45344e+04 Temperature Pressure (bar) Constr. rmsd 2.98401e+02 3.21421e+01 2.02386e-04 DD step 17111499 load imb.: force 20.6% Step Time Lambda 17111500 342230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14309e+03 1.23030e+04 2.88789e+01 8.69506e+01 -9.09269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47675e+04 -1.52417e+04 -1.25374e+05 3.15874e+04 -9.37869e+04 Temperature Pressure (bar) Constr. rmsd 3.02149e+02 1.64555e+01 1.99720e-04 DD step 17111999 load imb.: force 21.4% Step Time Lambda 17112000 342240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29688e+03 1.22385e+04 2.31486e+01 4.22186e+01 -9.09513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45725e+04 -1.54064e+04 -1.25329e+05 3.13870e+04 -9.39425e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 1.83049e+01 1.94056e-04 DD step 17112499 load imb.: force 19.9% Step Time Lambda 17112500 342250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18183e+03 1.23049e+04 2.71196e+01 7.53621e+01 -9.14109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48975e+04 -1.53365e+04 -1.26056e+05 3.16929e+04 -9.43627e+04 Temperature Pressure (bar) Constr. rmsd 3.03158e+02 -2.39111e+01 1.84271e-04 DD step 17112999 load imb.: force 17.5% Step Time Lambda 17113000 342260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92786e+03 1.23071e+04 3.92753e+01 6.56537e+01 -9.09075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44856e+04 -1.52937e+04 -1.25347e+05 3.13648e+04 -9.39821e+04 Temperature Pressure (bar) Constr. rmsd 3.00020e+02 -3.14235e+01 2.07480e-04 DD step 17113499 load imb.: force 17.1% Step Time Lambda 17113500 342270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27019e+03 1.22017e+04 3.21758e+01 5.93251e+01 -9.15632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45033e+04 -1.53778e+04 -1.25881e+05 3.17639e+04 -9.41170e+04 Temperature Pressure (bar) Constr. rmsd 3.03837e+02 -5.83881e+00 1.98927e-04 DD step 17113999 load imb.: force 17.8% Step Time Lambda 17114000 342280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13119e+03 1.23119e+04 2.23722e+01 6.51798e+01 -9.16002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50390e+04 -1.53565e+04 -1.26465e+05 3.12067e+04 -9.52582e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 8.49502e+01 1.85607e-04 DD step 17114499 load imb.: force 17.5% Step Time Lambda 17114500 342290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26141e+03 1.20556e+04 2.57359e+01 6.68422e+01 -9.08795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43137e+04 -1.51755e+04 -1.24959e+05 3.15680e+04 -9.33911e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 1.97324e+01 2.04126e-04 DD step 17114999 load imb.: force 19.1% Step Time Lambda 17115000 342300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02666e+03 1.22780e+04 3.64136e+01 6.49253e+01 -9.13150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48329e+04 -1.52747e+04 -1.26017e+05 3.06973e+04 -9.53192e+04 Temperature Pressure (bar) Constr. rmsd 2.93635e+02 -1.03653e+02 1.93882e-04 DD step 17115499 load imb.: force 20.1% Step Time Lambda 17115500 342310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04111e+03 1.20830e+04 2.63913e+01 7.76448e+01 -9.13571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39881e+04 -1.51399e+04 -1.25257e+05 3.13378e+04 -9.39192e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 -1.19302e+02 1.90293e-04 DD step 17115999 load imb.: force 20.6% Step Time Lambda 17116000 342320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27875e+03 1.20021e+04 1.39507e+01 4.35587e+01 -9.14928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37933e+04 -1.51112e+04 -1.25059e+05 3.11896e+04 -9.38693e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 -2.45352e+01 1.86317e-04 DD step 17116499 load imb.: force 19.7% Step Time Lambda 17116500 342330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96837e+03 1.22623e+04 1.93765e+01 7.02404e+01 -9.14239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50168e+04 -1.52487e+04 -1.26369e+05 3.18512e+04 -9.45180e+04 Temperature Pressure (bar) Constr. rmsd 3.04672e+02 -1.86428e+01 1.95804e-04 DD step 17116999 load imb.: force 23.4% Step Time Lambda 17117000 342340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01488e+03 1.22519e+04 3.85650e+01 5.51295e+01 -9.08555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49824e+04 -1.53412e+04 -1.25819e+05 3.11833e+04 -9.46353e+04 Temperature Pressure (bar) Constr. rmsd 2.98284e+02 4.12704e+00 2.01203e-04 DD step 17117499 load imb.: force 20.0% Step Time Lambda 17117500 342350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94089e+03 1.22908e+04 2.34997e+01 5.01416e+01 -9.11329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50006e+04 -1.53743e+04 -1.26202e+05 3.14162e+04 -9.47862e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -1.51233e+01 1.90091e-04 DD step 17117999 load imb.: force 18.5% Step Time Lambda 17118000 342360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94881e+03 1.24116e+04 3.24360e+01 8.71630e+01 -9.15898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56753e+04 -1.54986e+04 -1.27284e+05 3.17476e+04 -9.55360e+04 Temperature Pressure (bar) Constr. rmsd 3.03682e+02 -2.58491e+01 1.93414e-04 DD step 17118499 load imb.: force 20.1% Step Time Lambda 17118500 342370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98696e+03 1.20581e+04 2.42636e+01 7.09397e+01 -9.13002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44619e+04 -1.50378e+04 -1.25660e+05 3.15299e+04 -9.41298e+04 Temperature Pressure (bar) Constr. rmsd 3.01599e+02 4.72384e+01 1.79313e-04 DD step 17118999 load imb.: force 19.4% Step Time Lambda 17119000 342380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02224e+03 1.22402e+04 4.00949e+01 4.46805e+01 -9.10457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41834e+04 -1.52177e+04 -1.25100e+05 3.13364e+04 -9.37632e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 -6.43444e+01 1.92081e-04 DD step 17119499 load imb.: force 20.0% Step Time Lambda 17119500 342390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02855e+03 1.21104e+04 3.80666e+01 5.27883e+01 -9.11310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48456e+04 -1.51581e+04 -1.25905e+05 3.13171e+04 -9.45879e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 4.64791e+01 1.91722e-04 DD step 17119999 load imb.: force 19.1% Step Time Lambda 17120000 342400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11245e+03 1.22649e+04 2.33614e+01 5.48217e+01 -9.12734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52226e+04 -1.53141e+04 -1.26355e+05 3.11625e+04 -9.51921e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 -4.06544e+00 1.90092e-04 DD step 17120499 load imb.: force 18.2% Step Time Lambda 17120500 342410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05823e+03 1.21661e+04 2.80253e+01 5.17511e+01 -9.12647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42698e+04 -1.51733e+04 -1.25404e+05 3.18266e+04 -9.35770e+04 Temperature Pressure (bar) Constr. rmsd 3.04437e+02 1.86511e+01 1.97285e-04 DD step 17120999 load imb.: force 18.2% Step Time Lambda 17121000 342420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22878e+03 1.21260e+04 2.99135e+01 5.43438e+01 -9.10624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44987e+04 -1.53417e+04 -1.25464e+05 3.11603e+04 -9.43034e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 1.07682e+02 1.98107e-04 DD step 17121499 load imb.: force 18.8% Step Time Lambda 17121500 342430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99586e+03 1.22883e+04 2.68492e+01 4.34795e+01 -9.13035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49586e+04 -1.52866e+04 -1.26194e+05 3.12624e+04 -9.49319e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 6.93902e+00 2.12339e-04 DD step 17121999 load imb.: force 18.7% Step Time Lambda 17122000 342440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18497e+03 1.22170e+04 4.13731e+01 5.20861e+01 -9.15926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50241e+04 -1.53917e+04 -1.26513e+05 3.15145e+04 -9.49984e+04 Temperature Pressure (bar) Constr. rmsd 3.01451e+02 2.17974e+01 1.93570e-04 DD step 17122499 load imb.: force 18.1% Step Time Lambda 17122500 342450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28141e+03 1.21121e+04 2.04860e+01 5.35046e+01 -9.13459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44247e+04 -1.51929e+04 -1.25496e+05 3.13386e+04 -9.41573e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 1.89846e+01 1.85845e-04 DD step 17122999 load imb.: force 20.4% Step Time Lambda 17123000 342460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30559e+03 1.21118e+04 2.52863e+01 7.01768e+01 -9.16725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47628e+04 -1.54136e+04 -1.26336e+05 3.12965e+04 -9.50395e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 5.38795e+01 1.87633e-04 DD step 17123499 load imb.: force 17.1% Step Time Lambda 17123500 342470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17745e+03 1.21641e+04 2.13803e+01 5.56264e+01 -9.10124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42822e+04 -1.53517e+04 -1.25228e+05 3.14592e+04 -9.37685e+04 Temperature Pressure (bar) Constr. rmsd 3.00922e+02 -1.00134e+02 2.01322e-04 DD step 17123999 load imb.: force 19.1% Step Time Lambda 17124000 342480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20267e+03 1.22144e+04 1.66733e+01 9.40193e+01 -9.15204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43816e+04 -1.52783e+04 -1.25653e+05 3.11847e+04 -9.44678e+04 Temperature Pressure (bar) Constr. rmsd 2.98297e+02 -2.83296e+01 1.96672e-04 DD step 17124499 load imb.: force 19.5% Step Time Lambda 17124500 342490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02165e+03 1.22615e+04 3.12330e+01 7.75843e+01 -9.14254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44187e+04 -1.52779e+04 -1.25730e+05 3.15667e+04 -9.41633e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 -8.51459e+00 1.94083e-04 Writing checkpoint, step 17124745 at Fri Nov 28 01:02:35 2014 DD step 17124999 load imb.: force 17.5% Step Time Lambda 17125000 342500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17236e+03 1.22118e+04 2.05816e+01 7.83561e+01 -9.08827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52954e+04 -1.54801e+04 -1.26175e+05 3.11742e+04 -9.50009e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 3.73160e+01 1.94514e-04 DD step 17125499 load imb.: force 20.4% Step Time Lambda 17125500 342510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25677e+03 1.22565e+04 3.30552e+01 6.60827e+01 -9.14706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46878e+04 -1.53964e+04 -1.25942e+05 3.16043e+04 -9.43381e+04 Temperature Pressure (bar) Constr. rmsd 3.02310e+02 -5.57558e+01 1.97612e-04 DD step 17125999 load imb.: force 18.0% Step Time Lambda 17126000 342520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27316e+03 1.21636e+04 3.48190e+01 6.92531e+01 -9.07055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47819e+04 -1.53713e+04 -1.25318e+05 3.20074e+04 -9.33103e+04 Temperature Pressure (bar) Constr. rmsd 3.06167e+02 -5.64630e+01 1.93555e-04 DD step 17126499 load imb.: force 19.4% Step Time Lambda 17126500 342530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10700e+03 1.21288e+04 2.43673e+01 7.27546e+01 -9.10492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51934e+04 -1.53322e+04 -1.26242e+05 3.13517e+04 -9.48901e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 4.34587e+01 1.80850e-04 DD step 17126999 load imb.: force 18.5% Step Time Lambda 17127000 342540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01025e+03 1.22178e+04 2.15254e+01 6.38553e+01 -9.11304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54303e+04 -1.52458e+04 -1.26493e+05 3.20285e+04 -9.44646e+04 Temperature Pressure (bar) Constr. rmsd 3.06368e+02 1.36008e+02 1.96682e-04 DD step 17127499 load imb.: force 19.7% Step Time Lambda 17127500 342550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99582e+03 1.21101e+04 4.04078e+01 4.45391e+01 -9.10626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40224e+04 -1.50453e+04 -1.24939e+05 3.07134e+04 -9.42260e+04 Temperature Pressure (bar) Constr. rmsd 2.93788e+02 7.87177e+00 2.06947e-04 DD step 17127999 load imb.: force 19.2% Step Time Lambda 17128000 342560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99975e+03 1.25935e+04 4.58779e+01 6.11329e+01 -9.06879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52807e+04 -1.54090e+04 -1.25677e+05 3.13079e+04 -9.43694e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 2.86977e+01 2.02734e-04 DD step 17128499 load imb.: force 20.4% Step Time Lambda 17128500 342570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04017e+03 1.22633e+04 2.78757e+01 4.64078e+01 -9.10766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44696e+04 -1.51153e+04 -1.25284e+05 3.14553e+04 -9.38284e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 1.21389e+01 2.01612e-04 DD step 17128999 load imb.: force 21.3% Step Time Lambda 17129000 342580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18188e+03 1.22969e+04 3.11110e+01 6.47712e+01 -9.17235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51285e+04 -1.53150e+04 -1.26592e+05 3.16831e+04 -9.49093e+04 Temperature Pressure (bar) Constr. rmsd 3.03064e+02 -9.76632e+00 1.97729e-04 DD step 17129499 load imb.: force 18.9% Step Time Lambda 17129500 342590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00960e+03 1.24465e+04 2.37178e+01 7.12126e+01 -9.07771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42108e+04 -1.51958e+04 -1.24633e+05 3.16651e+04 -9.29676e+04 Temperature Pressure (bar) Constr. rmsd 3.02892e+02 -1.22402e+02 2.01007e-04 DD step 17129999 load imb.: force 21.0% Step Time Lambda 17130000 342600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09913e+03 1.22150e+04 2.38809e+01 5.92611e+01 -9.14249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41053e+04 -1.51542e+04 -1.25287e+05 3.14069e+04 -9.38803e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 5.56355e+01 1.99415e-04 DD step 17130499 load imb.: force 18.2% Step Time Lambda 17130500 342610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23730e+03 1.24976e+04 2.07589e+01 4.70618e+01 -9.11349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50973e+04 -1.54025e+04 -1.25832e+05 3.14696e+04 -9.43624e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 -7.55579e+01 1.94354e-04 DD step 17130999 load imb.: force 17.3% Step Time Lambda 17131000 342620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91786e+03 1.21401e+04 2.65171e+01 7.23318e+01 -9.15818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43574e+04 -1.51602e+04 -1.25943e+05 3.17194e+04 -9.42232e+04 Temperature Pressure (bar) Constr. rmsd 3.03412e+02 -5.68475e+00 2.08018e-04 DD step 17131499 load imb.: force 18.5% Step Time Lambda 17131500 342630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88742e+03 1.23319e+04 1.86950e+01 7.54542e+01 -9.10744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45538e+04 -1.52704e+04 -1.25585e+05 3.14995e+04 -9.40857e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 -9.84066e+01 1.98253e-04 DD step 17131999 load imb.: force 16.5% Step Time Lambda 17132000 342640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01356e+03 1.20433e+04 3.52743e+01 4.84997e+01 -9.14067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47049e+04 -1.52063e+04 -1.26177e+05 3.09855e+04 -9.51918e+04 Temperature Pressure (bar) Constr. rmsd 2.96392e+02 -1.74828e+01 1.96312e-04 DD step 17132499 load imb.: force 18.5% Step Time Lambda 17132500 342650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05959e+03 1.23516e+04 2.22395e+01 6.54304e+01 -9.12521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47625e+04 -1.53234e+04 -1.25839e+05 3.15226e+04 -9.43165e+04 Temperature Pressure (bar) Constr. rmsd 3.01529e+02 -9.99967e+00 1.85216e-04 DD step 17132999 load imb.: force 22.3% Step Time Lambda 17133000 342660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07574e+03 1.21465e+04 3.14627e+01 5.39711e+01 -9.13396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43671e+04 -1.51575e+04 -1.25556e+05 3.12016e+04 -9.43548e+04 Temperature Pressure (bar) Constr. rmsd 2.98459e+02 -4.64471e+01 1.94216e-04 DD step 17133499 load imb.: force 19.9% Step Time Lambda 17133500 342670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98243e+03 1.22500e+04 2.81738e+01 5.30385e+01 -9.08927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46373e+04 -1.52940e+04 -1.25510e+05 3.10421e+04 -9.44682e+04 Temperature Pressure (bar) Constr. rmsd 2.96933e+02 -5.76853e+00 1.94440e-04 DD step 17133999 load imb.: force 19.3% Step Time Lambda 17134000 342680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97354e+03 1.21686e+04 3.10617e+01 6.45964e+01 -9.10336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46387e+04 -1.51898e+04 -1.25624e+05 3.17614e+04 -9.38628e+04 Temperature Pressure (bar) Constr. rmsd 3.03814e+02 3.77058e+01 2.02398e-04 DD step 17134499 load imb.: force 17.4% Step Time Lambda 17134500 342690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97173e+03 1.23945e+04 2.68268e+01 9.26839e+01 -9.06296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49936e+04 -1.53624e+04 -1.25500e+05 3.14762e+04 -9.40236e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 1.12531e+02 1.90428e-04 DD step 17134999 load imb.: force 23.5% Step Time Lambda 17135000 342700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07077e+03 1.21372e+04 4.38486e+01 3.75377e+01 -9.12255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50996e+04 -1.53625e+04 -1.26398e+05 3.19911e+04 -9.44070e+04 Temperature Pressure (bar) Constr. rmsd 3.06011e+02 -1.10644e-01 2.07261e-04 DD step 17135499 load imb.: force 18.5% Step Time Lambda 17135500 342710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03864e+03 1.22883e+04 2.46065e+01 2.63509e+01 -9.10637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47200e+04 -1.51562e+04 -1.25562e+05 3.11900e+04 -9.43720e+04 Temperature Pressure (bar) Constr. rmsd 2.98347e+02 -6.16246e+01 2.05996e-04 DD step 17135999 load imb.: force 20.5% Step Time Lambda 17136000 342720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10483e+03 1.21776e+04 1.79273e+01 5.93157e+01 -9.13287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48209e+04 -1.52004e+04 -1.25990e+05 3.14078e+04 -9.45826e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 9.56642e+01 2.18309e-04 DD step 17136499 load imb.: force 19.3% Step Time Lambda 17136500 342730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99891e+03 1.22017e+04 3.52260e+01 6.88127e+01 -9.13420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52219e+04 -1.52244e+04 -1.26484e+05 3.16873e+04 -9.47963e+04 Temperature Pressure (bar) Constr. rmsd 3.03105e+02 1.15732e+02 2.07700e-04 DD step 17136999 load imb.: force 20.1% Step Time Lambda 17137000 342740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88057e+03 1.22288e+04 4.00482e+01 4.42414e+01 -9.07080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49831e+04 -1.51714e+04 -1.25669e+05 3.14771e+04 -9.41918e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 1.05389e+00 1.83795e-04 DD step 17137499 load imb.: force 22.4% Step Time Lambda 17137500 342750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97079e+03 1.21595e+04 3.67049e+01 5.66480e+01 -9.12935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41553e+04 -1.50216e+04 -1.25247e+05 3.07942e+04 -9.44526e+04 Temperature Pressure (bar) Constr. rmsd 2.94561e+02 -1.51332e+01 1.90963e-04 DD step 17137999 load imb.: force 19.9% Step Time Lambda 17138000 342760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00603e+03 1.23724e+04 2.19903e+01 6.05763e+01 -9.13987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46195e+04 -1.52210e+04 -1.25778e+05 3.12097e+04 -9.45685e+04 Temperature Pressure (bar) Constr. rmsd 2.98536e+02 4.25143e+01 1.88983e-04 DD step 17138499 load imb.: force 20.5% Step Time Lambda 17138500 342770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08310e+03 1.23079e+04 3.82543e+01 6.60146e+01 -9.08313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48254e+04 -1.52013e+04 -1.25363e+05 3.09334e+04 -9.44293e+04 Temperature Pressure (bar) Constr. rmsd 2.95893e+02 1.98655e+01 1.88731e-04 DD step 17138999 load imb.: force 18.6% Step Time Lambda 17139000 342780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07180e+03 1.19938e+04 3.09970e+01 5.52147e+01 -9.19466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40912e+04 -1.50715e+04 -1.25958e+05 3.14117e+04 -9.45458e+04 Temperature Pressure (bar) Constr. rmsd 3.00468e+02 -8.63453e+00 2.09780e-04 DD step 17139499 load imb.: force 17.8% Step Time Lambda 17139500 342790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00769e+03 1.22342e+04 2.46050e+01 5.78664e+01 -9.09457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45026e+04 -1.51110e+04 -1.25235e+05 3.15281e+04 -9.37068e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 -8.89859e+01 1.94866e-04 DD step 17139999 load imb.: force 19.0% Step Time Lambda 17140000 342800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08193e+03 1.23059e+04 4.33938e+01 6.13904e+01 -9.06704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52156e+04 -1.53586e+04 -1.25752e+05 3.13334e+04 -9.44185e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 -6.94543e+01 1.97880e-04 DD step 17140499 load imb.: force 19.6% Step Time Lambda 17140500 342810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26139e+03 1.21107e+04 2.00795e+01 4.97298e+01 -9.11775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48042e+04 -1.52562e+04 -1.25796e+05 3.13584e+04 -9.44376e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 2.11310e+01 1.86595e-04 DD step 17140999 load imb.: force 17.8% Step Time Lambda 17141000 342820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07671e+03 1.23115e+04 4.73152e+01 5.84617e+01 -9.09485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43860e+04 -1.51426e+04 -1.24983e+05 3.10357e+04 -9.39474e+04 Temperature Pressure (bar) Constr. rmsd 2.96871e+02 1.63591e+01 1.95723e-04 DD step 17141499 load imb.: force 22.9% Step Time Lambda 17141500 342830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19134e+03 1.22726e+04 2.96811e+01 7.22451e+01 -9.10425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44460e+04 -1.53479e+04 -1.25271e+05 3.16473e+04 -9.36232e+04 Temperature Pressure (bar) Constr. rmsd 3.02722e+02 3.58898e+00 1.93719e-04 DD step 17141999 load imb.: force 23.9% Step Time Lambda 17142000 342840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25715e+03 1.21084e+04 2.99321e+01 6.89432e+01 -9.12575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44738e+04 -1.53605e+04 -1.25627e+05 3.15618e+04 -9.40656e+04 Temperature Pressure (bar) Constr. rmsd 3.01904e+02 -2.47431e+01 2.01515e-04 DD step 17142499 load imb.: force 18.5% Step Time Lambda 17142500 342850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13366e+03 1.23554e+04 3.77050e+01 8.09789e+01 -9.17062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43792e+04 -1.51767e+04 -1.25654e+05 3.12755e+04 -9.43790e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 -3.05565e+01 2.09200e-04 DD step 17142999 load imb.: force 20.0% Step Time Lambda 17143000 342860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06844e+03 1.22556e+04 1.69538e+01 7.99544e+01 -9.13500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50221e+04 -1.52118e+04 -1.26163e+05 3.13473e+04 -9.48157e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 -4.27186e+01 1.89102e-04 DD step 17143499 load imb.: force 21.7% Step Time Lambda 17143500 342870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14324e+03 1.22095e+04 2.32786e+01 4.42832e+01 -9.13702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47509e+04 -1.52385e+04 -1.25939e+05 3.13472e+04 -9.45921e+04 Temperature Pressure (bar) Constr. rmsd 2.99851e+02 5.19147e+01 1.94517e-04 DD step 17143999 load imb.: force 18.7% Step Time Lambda 17144000 342880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21813e+03 1.22746e+04 3.49979e+01 8.24721e+01 -9.08581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48081e+04 -1.52331e+04 -1.25289e+05 3.14952e+04 -9.37939e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 -1.04626e+02 1.90198e-04 DD step 17144499 load imb.: force 23.6% Step Time Lambda 17144500 342890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11537e+03 1.22350e+04 1.52667e+01 6.40109e+01 -9.15263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45919e+04 -1.51528e+04 -1.25841e+05 3.16726e+04 -9.41687e+04 Temperature Pressure (bar) Constr. rmsd 3.02964e+02 -5.55811e+01 1.97104e-04 DD step 17144999 load imb.: force 20.3% Step Time Lambda 17145000 342900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26834e+03 1.21244e+04 3.67922e+01 6.34571e+01 -9.16377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49269e+04 -1.53109e+04 -1.26383e+05 3.12003e+04 -9.51822e+04 Temperature Pressure (bar) Constr. rmsd 2.98446e+02 4.88964e+01 2.08740e-04 DD step 17145499 load imb.: force 17.7% Step Time Lambda 17145500 342910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19212e+03 1.24904e+04 3.73733e+01 6.83764e+01 -9.10235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52085e+04 -1.53081e+04 -1.25752e+05 3.06302e+04 -9.51216e+04 Temperature Pressure (bar) Constr. rmsd 2.92993e+02 2.81790e+00 1.87472e-04 DD step 17145999 load imb.: force 19.2% Step Time Lambda 17146000 342920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03922e+03 1.23184e+04 2.75100e+01 7.26580e+01 -9.15741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50873e+04 -1.53404e+04 -1.26544e+05 3.20811e+04 -9.44630e+04 Temperature Pressure (bar) Constr. rmsd 3.06871e+02 2.58761e+01 1.99125e-04 DD step 17146499 load imb.: force 22.3% Step Time Lambda 17146500 342930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17353e+03 1.22176e+04 2.82807e+01 3.86101e+01 -9.08458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50148e+04 -1.53299e+04 -1.25732e+05 3.18673e+04 -9.38651e+04 Temperature Pressure (bar) Constr. rmsd 3.04827e+02 5.32064e+01 1.98440e-04 DD step 17146999 load imb.: force 22.1% Step Time Lambda 17147000 342940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03269e+03 1.26916e+04 3.82924e+01 6.98907e+01 -9.19365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50514e+04 -1.53508e+04 -1.26506e+05 3.15151e+04 -9.49912e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 5.10577e+01 1.90598e-04 DD step 17147499 load imb.: force 19.5% Step Time Lambda 17147500 342950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09263e+03 1.23376e+04 2.34163e+01 4.65378e+01 -9.11690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50945e+04 -1.53357e+04 -1.26099e+05 3.11593e+04 -9.49397e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 1.44665e+01 1.82474e-04 DD step 17147999 load imb.: force 17.9% Step Time Lambda 17148000 342960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98754e+03 1.22800e+04 3.56083e+01 5.89422e+01 -9.06173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56723e+04 -1.53435e+04 -1.26271e+05 3.08861e+04 -9.53849e+04 Temperature Pressure (bar) Constr. rmsd 2.95441e+02 1.19383e+02 1.90301e-04 DD step 17148499 load imb.: force 17.7% Step Time Lambda 17148500 342970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17910e+03 1.21071e+04 2.02514e+01 8.76556e+01 -9.11761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42576e+04 -1.53397e+04 -1.25379e+05 3.18925e+04 -9.34868e+04 Temperature Pressure (bar) Constr. rmsd 3.05067e+02 8.84891e+01 1.87016e-04 DD step 17148999 load imb.: force 18.5% Step Time Lambda 17149000 342980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02004e+03 1.21160e+04 3.76231e+01 5.66804e+01 -9.17526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42892e+04 -1.51945e+04 -1.26006e+05 3.14413e+04 -9.45647e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 -5.38334e+01 1.89350e-04 DD step 17149499 load imb.: force 21.7% Step Time Lambda 17149500 342990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94543e+03 1.23665e+04 3.57961e+01 4.83220e+01 -9.12325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51022e+04 -1.53659e+04 -1.26305e+05 3.17754e+04 -9.45291e+04 Temperature Pressure (bar) Constr. rmsd 3.03947e+02 -5.75479e+01 1.97114e-04 DD step 17149999 load imb.: force 17.7% Step Time Lambda 17150000 343000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08619e+03 1.21627e+04 3.75300e+01 7.06743e+01 -9.10343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48033e+04 -1.52655e+04 -1.25746e+05 3.13398e+04 -9.44062e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 -3.43846e+01 1.89018e-04 DD step 17150499 load imb.: force 15.7% Step Time Lambda 17150500 343010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08174e+03 1.21628e+04 4.51585e+01 4.19542e+01 -9.11249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48905e+04 -1.51981e+04 -1.25882e+05 3.19495e+04 -9.39324e+04 Temperature Pressure (bar) Constr. rmsd 3.05613e+02 8.90807e+01 2.06297e-04 DD step 17150999 load imb.: force 19.9% Step Time Lambda 17151000 343020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02694e+03 1.21602e+04 1.75562e+01 7.27893e+01 -9.08575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37319e+04 -1.50814e+04 -1.24393e+05 3.15116e+04 -9.28816e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 3.68381e+01 2.01725e-04 DD step 17151499 load imb.: force 19.8% Step Time Lambda 17151500 343030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03397e+03 1.23036e+04 1.36498e+01 7.36971e+01 -9.10985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52401e+04 -1.52753e+04 -1.26189e+05 3.11879e+04 -9.50010e+04 Temperature Pressure (bar) Constr. rmsd 2.98327e+02 4.75430e+01 1.95919e-04 DD step 17151999 load imb.: force 20.1% Step Time Lambda 17152000 343040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10826e+03 1.20671e+04 2.14282e+01 5.16588e+01 -9.12390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49091e+04 -1.52853e+04 -1.26185e+05 3.10974e+04 -9.50876e+04 Temperature Pressure (bar) Constr. rmsd 2.97462e+02 3.81720e+01 1.86769e-04 DD step 17152499 load imb.: force 18.4% Step Time Lambda 17152500 343050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08923e+03 1.22687e+04 1.46920e+01 5.90477e+01 -9.13569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46832e+04 -1.54234e+04 -1.26032e+05 3.12490e+04 -9.47829e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 -7.78759e+01 1.96552e-04 DD step 17152999 load imb.: force 19.2% Step Time Lambda 17153000 343060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06262e+03 1.21218e+04 4.55153e+01 5.97914e+01 -9.11267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49851e+04 -1.52858e+04 -1.26108e+05 3.10380e+04 -9.50699e+04 Temperature Pressure (bar) Constr. rmsd 2.96893e+02 9.64405e+01 1.95046e-04 DD step 17153499 load imb.: force 20.2% Step Time Lambda 17153500 343070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17145e+03 1.23940e+04 2.71849e+01 6.14321e+01 -9.11419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51643e+04 -1.53942e+04 -1.26046e+05 3.18387e+04 -9.42076e+04 Temperature Pressure (bar) Constr. rmsd 3.04552e+02 4.32168e+01 2.02437e-04 DD step 17153999 load imb.: force 19.2% Step Time Lambda 17154000 343080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91668e+03 1.23334e+04 2.46792e+01 7.09109e+01 -9.13458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45700e+04 -1.53493e+04 -1.25919e+05 3.17885e+04 -9.41310e+04 Temperature Pressure (bar) Constr. rmsd 3.04073e+02 -5.14559e+00 1.95541e-04 DD step 17154499 load imb.: force 19.2% Step Time Lambda 17154500 343090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02891e+03 1.21548e+04 3.66229e+01 4.80510e+01 -9.10301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45325e+04 -1.51182e+04 -1.25412e+05 3.10812e+04 -9.43313e+04 Temperature Pressure (bar) Constr. rmsd 2.97307e+02 6.42132e+00 1.94846e-04 DD step 17154999 load imb.: force 20.1% Step Time Lambda 17155000 343100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08816e+03 1.20588e+04 2.66372e+01 5.82931e+01 -9.12982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43210e+04 -1.51384e+04 -1.25526e+05 3.17232e+04 -9.38025e+04 Temperature Pressure (bar) Constr. rmsd 3.03448e+02 -5.66254e+01 2.13550e-04 DD step 17155499 load imb.: force 20.5% Step Time Lambda 17155500 343110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12880e+03 1.22261e+04 3.63327e+01 8.25447e+01 -9.10554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49064e+04 -1.51917e+04 -1.25680e+05 3.15790e+04 -9.41008e+04 Temperature Pressure (bar) Constr. rmsd 3.02068e+02 2.07757e+01 1.90415e-04 DD step 17155999 load imb.: force 20.4% Step Time Lambda 17156000 343120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84820e+03 1.23219e+04 3.12423e+01 1.11125e+02 -9.14766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49850e+04 -1.53246e+04 -1.26474e+05 3.11773e+04 -9.52965e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 1.56343e+01 2.06332e-04 DD step 17156499 load imb.: force 20.8% Step Time Lambda 17156500 343130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04857e+03 1.24066e+04 3.05884e+01 5.90640e+01 -9.17504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52748e+04 -1.54059e+04 -1.26886e+05 3.12780e+04 -9.56083e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 1.48302e+02 1.93486e-04 DD step 17156999 load imb.: force 19.6% Step Time Lambda 17157000 343140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12551e+03 1.23576e+04 3.01672e+01 7.77911e+01 -9.07288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55696e+04 -1.53787e+04 -1.26086e+05 3.13228e+04 -9.47632e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 4.38229e+01 1.91472e-04 DD step 17157499 load imb.: force 19.0% Step Time Lambda 17157500 343150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17245e+03 1.23109e+04 1.85794e+01 6.14312e+01 -9.12096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51993e+04 -1.53728e+04 -1.26218e+05 3.12742e+04 -9.49441e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 -8.62798e+01 2.01226e-04 DD step 17157999 load imb.: force 18.6% Step Time Lambda 17158000 343160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20822e+03 1.23284e+04 3.34309e+01 5.67164e+01 -9.11533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48589e+04 -1.52340e+04 -1.25619e+05 3.17127e+04 -9.39068e+04 Temperature Pressure (bar) Constr. rmsd 3.03347e+02 -1.05105e+01 2.04217e-04 DD step 17158499 load imb.: force 17.5% Step Time Lambda 17158500 343170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12938e+03 1.22131e+04 2.53007e+01 4.95749e+01 -9.16596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45334e+04 -1.53786e+04 -1.26154e+05 3.17950e+04 -9.43594e+04 Temperature Pressure (bar) Constr. rmsd 3.04134e+02 -1.29868e+02 1.92796e-04 DD step 17158999 load imb.: force 19.1% Step Time Lambda 17159000 343180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99503e+03 1.23768e+04 3.83494e+01 5.93134e+01 -9.05510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49607e+04 -1.53077e+04 -1.25350e+05 3.16318e+04 -9.37181e+04 Temperature Pressure (bar) Constr. rmsd 3.02573e+02 -1.51779e+01 1.95246e-04 DD step 17159499 load imb.: force 18.7% Step Time Lambda 17159500 343190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98041e+03 1.23887e+04 5.11454e+01 6.71460e+01 -9.08275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39189e+04 -1.52112e+04 -1.24470e+05 3.15691e+04 -9.29011e+04 Temperature Pressure (bar) Constr. rmsd 3.01974e+02 -5.25794e+01 1.98413e-04 DD step 17159999 load imb.: force 22.9% Step Time Lambda 17160000 343200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16942e+03 1.20251e+04 2.52375e+01 6.23389e+01 -9.13541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40199e+04 -1.52127e+04 -1.25304e+05 3.10947e+04 -9.42098e+04 Temperature Pressure (bar) Constr. rmsd 2.97436e+02 1.77955e+01 2.04300e-04 DD step 17160499 load imb.: force 17.4% Step Time Lambda 17160500 343210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15529e+03 1.22015e+04 2.09178e+01 5.51723e+01 -9.08018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45938e+04 -1.52187e+04 -1.25181e+05 3.11633e+04 -9.40180e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 -1.38581e+01 1.92748e-04 DD step 17160999 load imb.: force 20.5% Step Time Lambda 17161000 343220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10859e+03 1.23226e+04 3.74409e+01 6.09807e+01 -9.11804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50315e+04 -1.53633e+04 -1.26045e+05 3.11984e+04 -9.48471e+04 Temperature Pressure (bar) Constr. rmsd 2.98427e+02 -3.63300e+01 1.98295e-04 DD step 17161499 load imb.: force 22.1% Step Time Lambda 17161500 343230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36543e+03 1.23009e+04 3.45841e+01 5.65147e+01 -9.14761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46627e+04 -1.53821e+04 -1.25764e+05 3.12345e+04 -9.45290e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 -8.68278e+01 1.91022e-04 DD step 17161999 load imb.: force 18.8% Step Time Lambda 17162000 343240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26074e+03 1.22836e+04 2.50090e+01 7.31234e+01 -9.10366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44502e+04 -1.52660e+04 -1.25110e+05 3.09729e+04 -9.41375e+04 Temperature Pressure (bar) Constr. rmsd 2.96270e+02 -4.42090e+01 1.79667e-04 DD step 17162499 load imb.: force 20.8% Step Time Lambda 17162500 343250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17339e+03 1.22424e+04 4.76280e+01 4.90501e+01 -9.11034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51256e+04 -1.53437e+04 -1.26060e+05 3.16127e+04 -9.44475e+04 Temperature Pressure (bar) Constr. rmsd 3.02391e+02 -8.55784e+00 1.93056e-04 DD step 17162999 load imb.: force 18.6% Step Time Lambda 17163000 343260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20245e+03 1.23189e+04 2.85296e+01 7.62373e+01 -9.12495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49554e+04 -1.53361e+04 -1.25915e+05 3.15749e+04 -9.43400e+04 Temperature Pressure (bar) Constr. rmsd 3.02030e+02 4.05509e+01 1.93471e-04 DD step 17163499 load imb.: force 17.4% Step Time Lambda 17163500 343270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00539e+03 1.24106e+04 2.42336e+01 5.51409e+01 -9.09752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53296e+04 -1.53328e+04 -1.26142e+05 3.09867e+04 -9.51556e+04 Temperature Pressure (bar) Constr. rmsd 2.96403e+02 4.71986e+01 1.88998e-04 DD step 17163999 load imb.: force 18.0% Step Time Lambda 17164000 343280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10405e+03 1.23125e+04 1.98682e+01 5.77067e+01 -9.19307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42822e+04 -1.52644e+04 -1.25983e+05 3.11488e+04 -9.48344e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 -3.56499e+01 2.09359e-04 DD step 17164499 load imb.: force 19.6% Step Time Lambda 17164500 343290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95030e+03 1.21510e+04 2.04342e+01 6.80782e+01 -9.06450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50499e+04 -1.52275e+04 -1.25733e+05 3.09968e+04 -9.47358e+04 Temperature Pressure (bar) Constr. rmsd 2.96499e+02 -2.91982e+01 1.93385e-04 DD step 17164999 load imb.: force 20.1% Step Time Lambda 17165000 343300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18518e+03 1.22764e+04 2.54323e+01 6.77592e+01 -9.11859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44534e+04 -1.52738e+04 -1.25358e+05 3.09457e+04 -9.44126e+04 Temperature Pressure (bar) Constr. rmsd 2.96010e+02 7.98697e+01 1.82043e-04 DD step 17165499 load imb.: force 18.4% Step Time Lambda 17165500 343310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09249e+03 1.23573e+04 1.32773e+01 7.49454e+01 -9.09699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49032e+04 -1.53367e+04 -1.25672e+05 3.13355e+04 -9.43363e+04 Temperature Pressure (bar) Constr. rmsd 2.99740e+02 -4.15190e+01 2.12908e-04 DD step 17165999 load imb.: force 19.9% Step Time Lambda 17166000 343320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15102e+03 1.22544e+04 2.48555e+01 4.31968e+01 -9.09887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46285e+04 -1.52997e+04 -1.25443e+05 3.10579e+04 -9.43855e+04 Temperature Pressure (bar) Constr. rmsd 2.97084e+02 2.70419e+01 1.98206e-04 DD step 17166499 load imb.: force 18.9% Step Time Lambda 17166500 343330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95955e+03 1.23639e+04 3.83685e+01 7.47834e+01 -9.08946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47889e+04 -1.52438e+04 -1.25491e+05 3.15573e+04 -9.39332e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 -3.96578e+01 1.98035e-04 DD step 17166999 load imb.: force 19.4% Step Time Lambda 17167000 343340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22851e+03 1.24053e+04 1.93648e+01 5.45640e+01 -9.12298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58833e+04 -1.53950e+04 -1.26800e+05 3.14037e+04 -9.53967e+04 Temperature Pressure (bar) Constr. rmsd 3.00391e+02 -6.08082e+00 2.06105e-04 DD step 17167499 load imb.: force 19.5% Step Time Lambda 17167500 343350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04297e+03 1.22450e+04 2.77043e+01 7.05449e+01 -9.12382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49542e+04 -1.53412e+04 -1.26147e+05 3.10427e+04 -9.51048e+04 Temperature Pressure (bar) Constr. rmsd 2.96938e+02 7.79092e+01 1.92504e-04 DD step 17167999 load imb.: force 19.9% Step Time Lambda 17168000 343360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18658e+03 1.23166e+04 1.82156e+01 6.81789e+01 -9.06854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53065e+04 -1.53434e+04 -1.25746e+05 3.16352e+04 -9.41105e+04 Temperature Pressure (bar) Constr. rmsd 3.02606e+02 6.57289e+01 1.90256e-04 DD step 17168499 load imb.: force 19.0% Step Time Lambda 17168500 343370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88077e+03 1.21932e+04 2.24930e+01 7.55122e+01 -9.10892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55652e+04 -1.52928e+04 -1.26775e+05 3.12612e+04 -9.55140e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 8.26784e+00 1.97170e-04 DD step 17168999 load imb.: force 19.0% Step Time Lambda 17169000 343380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91543e+03 1.22041e+04 3.95403e+01 7.77168e+01 -9.13131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46994e+04 -1.52067e+04 -1.25982e+05 3.14378e+04 -9.45447e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 3.31896e+01 2.10474e-04 DD step 17169499 load imb.: force 20.2% Step Time Lambda 17169500 343390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09149e+03 1.24432e+04 4.28644e+01 5.69473e+01 -9.02762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57652e+04 -1.55020e+04 -1.25909e+05 3.14720e+04 -9.44370e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 8.45429e+01 2.01884e-04 DD step 17169999 load imb.: force 20.0% Step Time Lambda 17170000 343400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12753e+03 1.23829e+04 1.43075e+01 4.45315e+01 -9.15427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43272e+04 -1.53317e+04 -1.25632e+05 3.14976e+04 -9.41348e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 1.98936e+01 2.06308e-04 DD step 17170499 load imb.: force 20.4% Step Time Lambda 17170500 343410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03735e+03 1.23335e+04 3.30226e+01 5.96059e+01 -9.08782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55627e+04 -1.52753e+04 -1.26253e+05 3.07315e+04 -9.55212e+04 Temperature Pressure (bar) Constr. rmsd 2.93962e+02 -9.62995e+00 1.94945e-04 DD step 17170999 load imb.: force 18.6% Step Time Lambda 17171000 343420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03323e+03 1.23864e+04 2.59459e+01 6.36008e+01 -9.09120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53206e+04 -1.53454e+04 -1.26069e+05 3.11378e+04 -9.49310e+04 Temperature Pressure (bar) Constr. rmsd 2.97848e+02 -6.99850e+01 1.99827e-04 DD step 17171499 load imb.: force 20.3% Step Time Lambda 17171500 343430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89169e+03 1.23754e+04 3.97571e+01 6.95117e+01 -9.11180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46250e+04 -1.53153e+04 -1.25682e+05 3.14667e+04 -9.42152e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 -1.16044e+01 1.98874e-04 DD step 17171999 load imb.: force 21.3% Step Time Lambda 17172000 343440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95050e+03 1.23883e+04 3.32040e+01 6.05716e+01 -9.08360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52250e+04 -1.52666e+04 -1.25895e+05 3.09690e+04 -9.49261e+04 Temperature Pressure (bar) Constr. rmsd 2.96233e+02 5.06766e+01 2.00621e-04 DD step 17172499 load imb.: force 18.9% Step Time Lambda 17172500 343450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02821e+03 1.23854e+04 4.16627e+01 6.94908e+01 -9.12222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53983e+04 -1.53677e+04 -1.26463e+05 3.15953e+04 -9.48680e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 7.71497e-01 1.98917e-04 DD step 17172999 load imb.: force 18.0% Step Time Lambda 17173000 343460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14028e+03 1.21460e+04 1.81372e+01 6.06084e+01 -9.13687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47845e+04 -1.52515e+04 -1.26040e+05 3.16616e+04 -9.43780e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 3.69174e-01 1.98186e-04 DD step 17173499 load imb.: force 19.9% Step Time Lambda 17173500 343470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07889e+03 1.24093e+04 3.84463e+01 6.59027e+01 -9.13998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42341e+04 -1.52473e+04 -1.25289e+05 3.09460e+04 -9.43426e+04 Temperature Pressure (bar) Constr. rmsd 2.96013e+02 -6.10702e+01 1.88231e-04 DD step 17173999 load imb.: force 20.6% Step Time Lambda 17174000 343480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04951e+03 1.23387e+04 2.48612e+01 4.50240e+01 -9.09436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47165e+04 -1.53415e+04 -1.25543e+05 3.11332e+04 -9.44102e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 4.12781e+01 1.92806e-04 DD step 17174499 load imb.: force 18.3% Step Time Lambda 17174500 343490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21386e+03 1.22309e+04 5.78476e+01 6.91367e+01 -9.16667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51297e+04 -1.53032e+04 -1.26528e+05 3.10137e+04 -9.55142e+04 Temperature Pressure (bar) Constr. rmsd 2.96661e+02 2.17709e+00 1.86073e-04 DD step 17174999 load imb.: force 22.3% Step Time Lambda 17175000 343500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22270e+03 1.24994e+04 2.96507e+01 8.91970e+01 -9.04049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.64071e+04 -1.54222e+04 -1.26393e+05 3.16019e+04 -9.47914e+04 Temperature Pressure (bar) Constr. rmsd 3.02287e+02 4.13001e+01 1.94304e-04 DD step 17175499 load imb.: force 18.6% Step Time Lambda 17175500 343510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29324e+03 1.21554e+04 2.08595e+01 6.12067e+01 -9.13765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43861e+04 -1.51539e+04 -1.25386e+05 3.13617e+04 -9.40241e+04 Temperature Pressure (bar) Constr. rmsd 2.99990e+02 -1.64934e+01 1.91751e-04 DD step 17175999 load imb.: force 18.4% Step Time Lambda 17176000 343520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98309e+03 1.22981e+04 3.60452e+01 5.83575e+01 -9.09293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54508e+04 -1.53287e+04 -1.26333e+05 3.16251e+04 -9.47081e+04 Temperature Pressure (bar) Constr. rmsd 3.02509e+02 5.20878e+01 1.99468e-04 DD step 17176499 load imb.: force 20.7% Step Time Lambda 17176500 343530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98351e+03 1.22453e+04 2.31742e+01 6.47417e+01 -9.12377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45582e+04 -1.50770e+04 -1.25556e+05 3.13201e+04 -9.42361e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 6.33583e+01 1.97466e-04 DD step 17176999 load imb.: force 19.0% Step Time Lambda 17177000 343540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87842e+03 1.21172e+04 2.10851e+01 7.10235e+01 -9.09530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44447e+04 -1.52004e+04 -1.25510e+05 3.16195e+04 -9.38908e+04 Temperature Pressure (bar) Constr. rmsd 3.02456e+02 -4.93931e+01 1.91844e-04 DD step 17177499 load imb.: force 21.2% Step Time Lambda 17177500 343550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08716e+03 1.21807e+04 2.43742e+01 8.16479e+01 -9.16161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46902e+04 -1.55096e+04 -1.26442e+05 3.16778e+04 -9.47642e+04 Temperature Pressure (bar) Constr. rmsd 3.03014e+02 -3.47242e+01 2.00465e-04 DD step 17177999 load imb.: force 17.8% Step Time Lambda 17178000 343560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16235e+03 1.20298e+04 2.12762e+01 4.89743e+01 -9.10868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44548e+04 -1.51843e+04 -1.25463e+05 3.13503e+04 -9.41132e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 -1.29242e+01 1.95047e-04 DD step 17178499 load imb.: force 17.4% Step Time Lambda 17178500 343570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04384e+03 1.24254e+04 2.07475e+01 7.14703e+01 -9.14085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46989e+04 -1.52664e+04 -1.25812e+05 3.14226e+04 -9.43897e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 -2.28514e+01 2.01885e-04 DD step 17178999 load imb.: force 17.2% Step Time Lambda 17179000 343580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25583e+03 1.23028e+04 2.41367e+01 4.45801e+01 -9.13756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44621e+04 -1.53954e+04 -1.25606e+05 3.18202e+04 -9.37856e+04 Temperature Pressure (bar) Constr. rmsd 3.04376e+02 1.65774e+01 1.94023e-04 DD step 17179499 load imb.: force 20.9% Step Time Lambda 17179500 343590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23275e+03 1.24799e+04 2.37043e+01 7.12339e+01 -9.09856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56299e+04 -1.55668e+04 -1.26375e+05 3.17353e+04 -9.46395e+04 Temperature Pressure (bar) Constr. rmsd 3.03564e+02 2.25106e+00 2.10355e-04 DD step 17179999 load imb.: force 21.5% Step Time Lambda 17180000 343600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00928e+03 1.21472e+04 2.73010e+01 6.19383e+01 -9.09575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43007e+04 -1.52333e+04 -1.25246e+05 3.09554e+04 -9.42904e+04 Temperature Pressure (bar) Constr. rmsd 2.96103e+02 -8.42568e+01 1.86883e-04 DD step 17180499 load imb.: force 17.9% Step Time Lambda 17180500 343610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17912e+03 1.22848e+04 2.35561e+01 5.79574e+01 -9.11289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43989e+04 -1.53861e+04 -1.25368e+05 3.11332e+04 -9.42353e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 -2.05074e+01 1.82864e-04 DD step 17180999 load imb.: force 20.1% Step Time Lambda 17181000 343620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16809e+03 1.21350e+04 4.99487e+01 4.40191e+01 -9.05967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43664e+04 -1.53167e+04 -1.24883e+05 3.14006e+04 -9.34822e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 -1.07912e+02 1.88566e-04 DD step 17181499 load imb.: force 17.1% Step Time Lambda 17181500 343630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01228e+03 1.22274e+04 3.84874e+01 5.44558e+01 -9.14198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47470e+04 -1.52854e+04 -1.26119e+05 3.15813e+04 -9.45382e+04 Temperature Pressure (bar) Constr. rmsd 3.02090e+02 4.27017e+01 1.96154e-04 DD step 17181999 load imb.: force 22.0% Step Time Lambda 17182000 343640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27470e+03 1.22883e+04 4.17078e+01 4.36648e+01 -9.09055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48253e+04 -1.53507e+04 -1.25433e+05 3.11389e+04 -9.42944e+04 Temperature Pressure (bar) Constr. rmsd 2.97859e+02 -1.57545e+01 1.96446e-04 DD step 17182499 load imb.: force 19.1% Step Time Lambda 17182500 343650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88520e+03 1.22820e+04 3.12407e+01 7.04261e+01 -9.06484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51444e+04 -1.52900e+04 -1.25814e+05 3.13558e+04 -9.44582e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 -9.63950e+00 2.02082e-04 DD step 17182999 load imb.: force 18.7% Step Time Lambda 17183000 343660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07246e+03 1.21050e+04 9.88437e+00 5.65690e+01 -9.12864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43458e+04 -1.51610e+04 -1.25549e+05 3.14408e+04 -9.41085e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 -1.11340e+01 1.99024e-04 DD step 17183499 load imb.: force 19.8% Step Time Lambda 17183500 343670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20291e+03 1.23917e+04 1.91804e+01 7.53642e+01 -9.15082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50145e+04 -1.53555e+04 -1.26189e+05 3.20445e+04 -9.41445e+04 Temperature Pressure (bar) Constr. rmsd 3.06522e+02 -7.18242e+01 1.90615e-04 DD step 17183999 load imb.: force 19.2% Step Time Lambda 17184000 343680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09500e+03 1.22384e+04 2.51126e+01 5.92402e+01 -9.14659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48238e+04 -1.52980e+04 -1.26170e+05 3.16809e+04 -9.44890e+04 Temperature Pressure (bar) Constr. rmsd 3.03043e+02 -4.96140e+01 1.86866e-04 DD step 17184499 load imb.: force 17.5% Step Time Lambda 17184500 343690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94220e+03 1.21122e+04 3.31714e+01 6.91682e+01 -9.13219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45096e+04 -1.51123e+04 -1.25787e+05 3.13923e+04 -9.43947e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 -1.32236e+01 1.92912e-04 DD step 17184999 load imb.: force 19.7% Step Time Lambda 17185000 343700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98710e+03 1.22415e+04 2.00388e+01 6.04519e+01 -9.14377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53648e+04 -1.52484e+04 -1.26742e+05 3.14624e+04 -9.52794e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 -3.96112e+01 1.90773e-04 DD step 17185499 load imb.: force 17.2% Step Time Lambda 17185500 343710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00284e+03 1.22632e+04 3.00777e+01 7.22271e+01 -9.08597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49777e+04 -1.52640e+04 -1.25733e+05 3.13092e+04 -9.44238e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 -6.40816e+01 1.93724e-04 DD step 17185999 load imb.: force 19.1% Step Time Lambda 17186000 343720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11291e+03 1.23387e+04 2.05261e+01 8.04181e+01 -9.13038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44839e+04 -1.52398e+04 -1.25475e+05 3.14362e+04 -9.40387e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 2.53076e+01 1.94421e-04 DD step 17186499 load imb.: force 19.8% Step Time Lambda 17186500 343730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03335e+03 1.22250e+04 2.97252e+01 5.66065e+01 -9.10833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50841e+04 -1.51494e+04 -1.25972e+05 3.11675e+04 -9.48046e+04 Temperature Pressure (bar) Constr. rmsd 2.98132e+02 -1.20575e+01 1.97966e-04 DD step 17186999 load imb.: force 20.3% Step Time Lambda 17187000 343740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03398e+03 1.21993e+04 2.13727e+01 7.08504e+01 -9.16533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47746e+04 -1.52550e+04 -1.26357e+05 3.12800e+04 -9.50775e+04 Temperature Pressure (bar) Constr. rmsd 2.99208e+02 2.65686e+01 1.93584e-04 DD step 17187499 load imb.: force 22.8% Step Time Lambda 17187500 343750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97743e+03 1.22490e+04 3.26962e+01 7.19705e+01 -9.09067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51244e+04 -1.53798e+04 -1.26080e+05 3.15894e+04 -9.44904e+04 Temperature Pressure (bar) Constr. rmsd 3.02168e+02 -3.57345e+01 1.86102e-04 DD step 17187999 load imb.: force 19.5% Step Time Lambda 17188000 343760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85651e+03 1.20927e+04 3.09791e+01 5.68303e+01 -9.12811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41929e+04 -1.50990e+04 -1.25536e+05 3.09706e+04 -9.45653e+04 Temperature Pressure (bar) Constr. rmsd 2.96249e+02 -9.83793e+01 1.96238e-04 DD step 17188499 load imb.: force 19.5% Step Time Lambda 17188500 343770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23146e+03 1.21465e+04 2.70348e+01 7.07352e+01 -9.13764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48366e+04 -1.53663e+04 -1.26104e+05 3.14181e+04 -9.46856e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 2.92209e+01 1.90052e-04 DD step 17188999 load imb.: force 20.8% Step Time Lambda 17189000 343780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11337e+03 1.24495e+04 1.65820e+01 3.89393e+01 -9.10612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48863e+04 -1.54343e+04 -1.25763e+05 3.16947e+04 -9.40687e+04 Temperature Pressure (bar) Constr. rmsd 3.03176e+02 -9.91461e+01 2.04414e-04 DD step 17189499 load imb.: force 19.6% Step Time Lambda 17189500 343790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18365e+03 1.21569e+04 2.20229e+01 5.56912e+01 -9.18154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42593e+04 -1.52020e+04 -1.25858e+05 3.16998e+04 -9.41586e+04 Temperature Pressure (bar) Constr. rmsd 3.03224e+02 -5.99868e+01 1.84276e-04 DD step 17189999 load imb.: force 22.3% Step Time Lambda 17190000 343800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08046e+03 1.21507e+04 1.99904e+01 5.28172e+01 -9.13903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45958e+04 -1.51906e+04 -1.25873e+05 3.12996e+04 -9.45731e+04 Temperature Pressure (bar) Constr. rmsd 2.99396e+02 -1.65124e+01 1.87885e-04 DD step 17190499 load imb.: force 17.9% Step Time Lambda 17190500 343810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92892e+03 1.23215e+04 2.56937e+01 4.47316e+01 -9.14587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43229e+04 -1.51087e+04 -1.25569e+05 3.12895e+04 -9.42800e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 1.94081e+01 1.97260e-04 DD step 17190999 load imb.: force 18.3% Step Time Lambda 17191000 343820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10516e+03 1.23175e+04 3.41837e+01 4.29527e+01 -9.14881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48525e+04 -1.52829e+04 -1.26124e+05 3.12450e+04 -9.48788e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 -1.10938e+02 1.99480e-04 DD step 17191499 load imb.: force 18.7% Step Time Lambda 17191500 343830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08833e+03 1.23516e+04 2.47195e+01 3.92058e+01 -9.11407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49528e+04 -1.53614e+04 -1.25951e+05 3.17731e+04 -9.41780e+04 Temperature Pressure (bar) Constr. rmsd 3.03925e+02 4.94947e+01 2.10585e-04 DD step 17191999 load imb.: force 19.8% Step Time Lambda 17192000 343840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28494e+03 1.23566e+04 2.40483e+01 6.44408e+01 -9.12112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50352e+04 -1.53125e+04 -1.25829e+05 3.16665e+04 -9.41624e+04 Temperature Pressure (bar) Constr. rmsd 3.02905e+02 5.67412e+01 1.93655e-04 DD step 17192499 load imb.: force 18.5% Step Time Lambda 17192500 343850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96694e+03 1.26286e+04 2.75828e+01 6.52336e+01 -9.11218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52021e+04 -1.53369e+04 -1.25972e+05 3.13549e+04 -9.46175e+04 Temperature Pressure (bar) Constr. rmsd 2.99925e+02 2.50204e+01 1.90956e-04 DD step 17192999 load imb.: force 19.0% Step Time Lambda 17193000 343860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99665e+03 1.22533e+04 2.81198e+01 6.35756e+01 -9.08806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49193e+04 -1.53256e+04 -1.25784e+05 3.16607e+04 -9.41231e+04 Temperature Pressure (bar) Constr. rmsd 3.02850e+02 -3.49382e+01 2.09000e-04 DD step 17193499 load imb.: force 20.1% Step Time Lambda 17193500 343870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07703e+03 1.20964e+04 3.48052e+01 6.28295e+01 -9.09977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46939e+04 -1.50911e+04 -1.25512e+05 3.09882e+04 -9.45234e+04 Temperature Pressure (bar) Constr. rmsd 2.96417e+02 -6.91408e+00 1.88509e-04 DD step 17193999 load imb.: force 18.5% Step Time Lambda 17194000 343880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00309e+03 1.23288e+04 4.01135e+01 8.12634e+01 -9.04799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53848e+04 -1.52513e+04 -1.25663e+05 3.13746e+04 -9.42881e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 7.55724e+01 1.93223e-04 DD step 17194499 load imb.: force 16.3% Step Time Lambda 17194500 343890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98113e+03 1.22785e+04 2.47289e+01 6.26585e+01 -9.12348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47972e+04 -1.52497e+04 -1.25935e+05 3.16484e+04 -9.42863e+04 Temperature Pressure (bar) Constr. rmsd 3.02732e+02 -3.05700e+01 2.01423e-04 DD step 17194999 load imb.: force 17.2% Step Time Lambda 17195000 343900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97527e+03 1.19780e+04 4.08921e+01 7.53618e+01 -9.15727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47700e+04 -1.51266e+04 -1.26400e+05 3.16988e+04 -9.47009e+04 Temperature Pressure (bar) Constr. rmsd 3.03215e+02 5.73716e+00 1.91596e-04 DD step 17195499 load imb.: force 16.5% Step Time Lambda 17195500 343910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09345e+03 1.23131e+04 3.82820e+01 9.64475e+01 -9.15283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48695e+04 -1.54083e+04 -1.26265e+05 3.12435e+04 -9.50213e+04 Temperature Pressure (bar) Constr. rmsd 2.98859e+02 -1.11999e+02 1.97844e-04 DD step 17195999 load imb.: force 17.9% Step Time Lambda 17196000 343920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00459e+03 1.23149e+04 3.74253e+01 6.06277e+01 -9.16950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46582e+04 -1.53523e+04 -1.26288e+05 3.11135e+04 -9.51746e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 -8.13204e+00 1.94987e-04 DD step 17196499 load imb.: force 18.1% Step Time Lambda 17196500 343930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22289e+03 1.24040e+04 3.64860e+01 4.72332e+01 -9.16188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46956e+04 -1.53538e+04 -1.25958e+05 3.13285e+04 -9.46292e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 -1.02676e+02 1.94074e-04 DD step 17196999 load imb.: force 17.2% Step Time Lambda 17197000 343940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00501e+03 1.21267e+04 2.48977e+01 6.66928e+01 -9.09998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47283e+04 -1.51179e+04 -1.25623e+05 3.16845e+04 -9.39381e+04 Temperature Pressure (bar) Constr. rmsd 3.03077e+02 7.11839e+01 1.97361e-04 DD step 17197499 load imb.: force 20.0% Step Time Lambda 17197500 343950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01165e+03 1.21691e+04 3.40236e+01 6.56185e+01 -9.10551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50345e+04 -1.51640e+04 -1.25973e+05 3.13948e+04 -9.45784e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 4.55427e+01 1.94299e-04 DD step 17197999 load imb.: force 20.3% Step Time Lambda 17198000 343960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05540e+03 1.23148e+04 4.21738e+01 4.55927e+01 -9.10861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46528e+04 -1.52458e+04 -1.25527e+05 3.15653e+04 -9.39613e+04 Temperature Pressure (bar) Constr. rmsd 3.01937e+02 1.13591e-02 1.92806e-04 DD step 17198499 load imb.: force 17.5% Step Time Lambda 17198500 343970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88376e+03 1.23679e+04 2.77766e+01 6.38825e+01 -9.10240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40845e+04 -1.51399e+04 -1.24905e+05 3.13087e+04 -9.35964e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 2.70245e+00 1.99514e-04 DD step 17198999 load imb.: force 19.5% Step Time Lambda 17199000 343980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03415e+03 1.21381e+04 2.34477e+01 4.13943e+01 -9.12767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47611e+04 -1.50925e+04 -1.25893e+05 3.14033e+04 -9.44899e+04 Temperature Pressure (bar) Constr. rmsd 3.00388e+02 4.32570e+01 1.80526e-04 DD step 17199499 load imb.: force 18.8% Step Time Lambda 17199500 343990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91285e+03 1.22909e+04 3.69933e+01 9.74742e+01 -9.08236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46246e+04 -1.52383e+04 -1.25348e+05 3.13508e+04 -9.39974e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 1.16094e+01 1.94029e-04 DD step 17199999 load imb.: force 17.6% Step Time Lambda 17200000 344000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99891e+03 1.24414e+04 2.13828e+01 6.71315e+01 -9.08692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54541e+04 -1.53933e+04 -1.26188e+05 3.18434e+04 -9.43443e+04 Temperature Pressure (bar) Constr. rmsd 3.04598e+02 5.78733e+01 2.06527e-04 DD step 17200499 load imb.: force 18.7% Step Time Lambda 17200500 344010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13794e+03 1.20828e+04 2.96640e+01 6.87698e+01 -9.08624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42645e+04 -1.52838e+04 -1.25092e+05 3.15511e+04 -9.35404e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 -4.04645e+00 2.14992e-04 DD step 17200999 load imb.: force 16.9% Step Time Lambda 17201000 344020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19187e+03 1.26059e+04 1.88828e+01 7.53082e+01 -9.09478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57665e+04 -1.54988e+04 -1.26321e+05 3.11534e+04 -9.51677e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 1.15846e+02 1.90401e-04 DD step 17201499 load imb.: force 19.8% Step Time Lambda 17201500 344030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97329e+03 1.22282e+04 2.12532e+01 8.33903e+01 -9.09777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52186e+04 -1.53464e+04 -1.26237e+05 3.19360e+04 -9.43006e+04 Temperature Pressure (bar) Constr. rmsd 3.05483e+02 4.00889e+01 1.97647e-04 DD step 17201999 load imb.: force 17.5% Step Time Lambda 17202000 344040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98116e+03 1.21589e+04 3.73791e+01 8.19020e+01 -9.13091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46239e+04 -1.52857e+04 -1.25959e+05 3.13332e+04 -9.46261e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 6.40023e+00 2.01875e-04 DD step 17202499 load imb.: force 16.7% Step Time Lambda 17202500 344050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85703e+03 1.23020e+04 2.53871e+01 7.45167e+01 -9.13006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45473e+04 -1.50965e+04 -1.25685e+05 3.12969e+04 -9.43886e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 -5.79075e+01 1.94311e-04 DD step 17202999 load imb.: force 18.7% Step Time Lambda 17203000 344060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07806e+03 1.23897e+04 3.48202e+01 4.81549e+01 -9.12801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50200e+04 -1.53371e+04 -1.26087e+05 3.15227e+04 -9.45638e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 8.69249e+00 1.95774e-04 DD step 17203499 load imb.: force 16.8% Step Time Lambda 17203500 344070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93362e+03 1.20430e+04 3.36172e+01 6.01595e+01 -9.10261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46087e+04 -1.50735e+04 -1.25638e+05 3.13638e+04 -9.42741e+04 Temperature Pressure (bar) Constr. rmsd 3.00010e+02 2.47778e+01 1.87330e-04 DD step 17203999 load imb.: force 18.6% Step Time Lambda 17204000 344080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91442e+03 1.23456e+04 2.27392e+01 9.04169e+01 -9.12315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49721e+04 -1.51216e+04 -1.25952e+05 3.18564e+04 -9.40956e+04 Temperature Pressure (bar) Constr. rmsd 3.04722e+02 -2.87583e+01 1.96964e-04 DD step 17204499 load imb.: force 17.7% Step Time Lambda 17204500 344090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10494e+03 1.22136e+04 1.72960e+01 7.90646e+01 -9.09536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44820e+04 -1.53951e+04 -1.25416e+05 3.10626e+04 -9.43533e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 1.43383e+01 1.92816e-04 DD step 17204999 load imb.: force 19.5% Step Time Lambda 17205000 344100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11812e+03 1.21821e+04 3.27383e+01 8.15257e+01 -9.07867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51319e+04 -1.52779e+04 -1.25782e+05 3.12770e+04 -9.45048e+04 Temperature Pressure (bar) Constr. rmsd 2.99180e+02 -7.83439e+01 1.95169e-04 DD step 17205499 load imb.: force 17.4% Step Time Lambda 17205500 344110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26367e+03 1.21095e+04 2.36005e+01 6.61337e+01 -9.11995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50137e+04 -1.54325e+04 -1.26183e+05 3.13048e+04 -9.48778e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 8.63214e+01 1.93866e-04 DD step 17205999 load imb.: force 20.6% Step Time Lambda 17206000 344120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05387e+03 1.22565e+04 4.54566e+01 6.57231e+01 -9.09916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53831e+04 -1.52884e+04 -1.26242e+05 3.14901e+04 -9.47515e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 1.28924e+00 1.98931e-04 DD step 17206499 load imb.: force 20.4% Step Time Lambda 17206500 344130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10731e+03 1.22635e+04 3.00769e+01 4.79828e+01 -9.14177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51784e+04 -1.52742e+04 -1.26421e+05 3.14984e+04 -9.49231e+04 Temperature Pressure (bar) Constr. rmsd 3.01297e+02 -2.87187e+01 2.03151e-04 DD step 17206999 load imb.: force 16.5% Step Time Lambda 17207000 344140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12784e+03 1.22727e+04 1.72156e+01 5.81645e+01 -9.11767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50206e+04 -1.53236e+04 -1.26045e+05 3.11019e+04 -9.49430e+04 Temperature Pressure (bar) Constr. rmsd 2.97505e+02 6.04834e+01 1.99039e-04 DD step 17207499 load imb.: force 17.7% Step Time Lambda 17207500 344150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11364e+03 1.25343e+04 1.81861e+01 4.94863e+01 -9.13871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52154e+04 -1.54488e+04 -1.26336e+05 3.09500e+04 -9.53857e+04 Temperature Pressure (bar) Constr. rmsd 2.96052e+02 3.71469e+01 2.08202e-04 DD step 17207999 load imb.: force 17.4% Step Time Lambda 17208000 344160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97018e+03 1.22308e+04 2.45742e+01 6.51366e+01 -9.07119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48719e+04 -1.53334e+04 -1.25626e+05 3.17435e+04 -9.38829e+04 Temperature Pressure (bar) Constr. rmsd 3.03643e+02 3.94710e+01 2.03881e-04 DD step 17208499 load imb.: force 18.2% Step Time Lambda 17208500 344170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06068e+03 1.21387e+04 2.40272e+01 4.63324e+01 -9.11365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45624e+04 -1.50220e+04 -1.25451e+05 3.15134e+04 -9.39379e+04 Temperature Pressure (bar) Constr. rmsd 3.01441e+02 6.44984e+01 1.94985e-04 DD step 17208999 load imb.: force 19.7% Step Time Lambda 17209000 344180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96034e+03 1.19409e+04 2.33745e+01 7.94014e+01 -9.12331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42488e+04 -1.51886e+04 -1.25666e+05 3.16565e+04 -9.40099e+04 Temperature Pressure (bar) Constr. rmsd 3.02810e+02 -4.90307e+01 1.89019e-04 DD step 17209499 load imb.: force 18.8% Step Time Lambda 17209500 344190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89919e+03 1.21195e+04 2.59561e+01 6.86922e+01 -9.15533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52166e+04 -1.51415e+04 -1.26798e+05 3.10724e+04 -9.57257e+04 Temperature Pressure (bar) Constr. rmsd 2.97222e+02 4.93574e+01 2.05859e-04 DD step 17209999 load imb.: force 21.5% Step Time Lambda 17210000 344200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98220e+03 1.20822e+04 3.64768e+01 7.30926e+01 -9.09441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53725e+04 -1.52961e+04 -1.26439e+05 3.08796e+04 -9.55590e+04 Temperature Pressure (bar) Constr. rmsd 2.95378e+02 1.42225e+00 1.82375e-04 DD step 17210499 load imb.: force 20.3% Step Time Lambda 17210500 344210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03064e+03 1.24883e+04 2.41830e+01 6.16914e+01 -9.12239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51251e+04 -1.53724e+04 -1.26117e+05 3.11208e+04 -9.49958e+04 Temperature Pressure (bar) Constr. rmsd 2.97686e+02 -1.72595e+00 2.02450e-04 DD step 17210999 load imb.: force 18.0% Step Time Lambda 17211000 344220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03141e+03 1.22531e+04 3.15425e+01 5.18475e+01 -9.06845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53955e+04 -1.53094e+04 -1.26021e+05 3.18679e+04 -9.41535e+04 Temperature Pressure (bar) Constr. rmsd 3.04832e+02 1.27474e+01 2.03326e-04 DD step 17211499 load imb.: force 17.5% Step Time Lambda 17211500 344230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95178e+03 1.23352e+04 1.88292e+01 4.14130e+01 -9.11178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48831e+04 -1.52797e+04 -1.25933e+05 3.12041e+04 -9.47292e+04 Temperature Pressure (bar) Constr. rmsd 2.98483e+02 -9.27510e+00 2.01249e-04 DD step 17211999 load imb.: force 19.4% Step Time Lambda 17212000 344240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98297e+03 1.19932e+04 3.82124e+01 6.50521e+01 -9.10676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46113e+04 -1.52827e+04 -1.25882e+05 3.18818e+04 -9.40004e+04 Temperature Pressure (bar) Constr. rmsd 3.04965e+02 3.86203e+01 1.97707e-04 DD step 17212499 load imb.: force 19.2% Step Time Lambda 17212500 344250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04187e+03 1.23030e+04 2.14384e+01 5.77498e+01 -9.08602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47460e+04 -1.52818e+04 -1.25464e+05 3.18274e+04 -9.36365e+04 Temperature Pressure (bar) Constr. rmsd 3.04445e+02 5.96763e+00 1.96756e-04 DD step 17212999 load imb.: force 20.4% Step Time Lambda 17213000 344260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15550e+03 1.23472e+04 2.25092e+01 7.44466e+01 -9.14753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55411e+04 -1.53611e+04 -1.26778e+05 3.09379e+04 -9.58400e+04 Temperature Pressure (bar) Constr. rmsd 2.95936e+02 2.55656e+00 1.92337e-04 DD step 17213499 load imb.: force 17.0% Step Time Lambda 17213500 344270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07281e+03 1.21649e+04 3.53527e+01 7.96593e+01 -9.12131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40934e+04 -1.51970e+04 -1.25151e+05 3.14879e+04 -9.36629e+04 Temperature Pressure (bar) Constr. rmsd 3.01197e+02 -3.75682e+01 1.90031e-04 DD step 17213999 load imb.: force 19.9% Step Time Lambda 17214000 344280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07553e+03 1.21428e+04 2.97863e+01 6.12281e+01 -9.18168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46565e+04 -1.53363e+04 -1.26500e+05 3.14354e+04 -9.50648e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 -4.06408e+01 1.98561e-04 DD step 17214499 load imb.: force 18.7% Step Time Lambda 17214500 344290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07671e+03 1.22556e+04 3.60199e+01 6.24150e+01 -9.12980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50056e+04 -1.52005e+04 -1.26073e+05 3.13986e+04 -9.46746e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 4.83182e+01 1.93454e-04 DD step 17214999 load imb.: force 17.9% Step Time Lambda 17215000 344300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98928e+03 1.21683e+04 2.34497e+01 6.59174e+01 -9.10416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49157e+04 -1.53019e+04 -1.26012e+05 3.19977e+04 -9.40146e+04 Temperature Pressure (bar) Constr. rmsd 3.06074e+02 -1.93074e+01 1.97514e-04 DD step 17215499 load imb.: force 22.2% Step Time Lambda 17215500 344310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84941e+03 1.21241e+04 3.88435e+01 5.66706e+01 -9.04471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48289e+04 -1.52296e+04 -1.25437e+05 3.16458e+04 -9.37908e+04 Temperature Pressure (bar) Constr. rmsd 3.02707e+02 4.35823e+01 2.07612e-04 DD step 17215999 load imb.: force 17.2% Step Time Lambda 17216000 344320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36185e+03 1.23561e+04 3.12271e+01 5.83980e+01 -9.11128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54099e+04 -1.53452e+04 -1.26060e+05 3.11717e+04 -9.48886e+04 Temperature Pressure (bar) Constr. rmsd 2.98172e+02 6.42872e+01 1.95931e-04 DD step 17216499 load imb.: force 16.1% Step Time Lambda 17216500 344330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81859e+03 1.20180e+04 3.00336e+01 6.99936e+01 -9.04883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45054e+04 -1.51334e+04 -1.25190e+05 3.13546e+04 -9.38359e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 1.79075e+00 1.91629e-04 DD step 17216999 load imb.: force 19.9% Step Time Lambda 17217000 344340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13818e+03 1.24264e+04 2.67152e+01 4.31429e+01 -9.11704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48674e+04 -1.53624e+04 -1.25766e+05 3.12728e+04 -9.44928e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 2.76689e+01 1.85959e-04 DD step 17217499 load imb.: force 17.0% Step Time Lambda 17217500 344350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07629e+03 1.21793e+04 2.60887e+01 5.04238e+01 -9.14363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48873e+04 -1.52589e+04 -1.26250e+05 3.11864e+04 -9.50639e+04 Temperature Pressure (bar) Constr. rmsd 2.98313e+02 9.33506e+00 1.88676e-04 DD step 17217999 load imb.: force 17.5% Step Time Lambda 17218000 344360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07504e+03 1.22444e+04 2.98107e+01 5.64055e+01 -9.09704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48519e+04 -1.52240e+04 -1.25641e+05 3.14286e+04 -9.42120e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 -6.43235e+01 1.97978e-04 DD step 17218499 load imb.: force 22.0% Step Time Lambda 17218500 344370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97763e+03 1.20674e+04 3.99319e+01 7.10926e+01 -9.06845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42581e+04 -1.50763e+04 -1.24863e+05 3.17458e+04 -9.31171e+04 Temperature Pressure (bar) Constr. rmsd 3.03664e+02 1.07395e+01 1.99863e-04 DD step 17218999 load imb.: force 20.4% Step Time Lambda 17219000 344380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30330e+03 1.21926e+04 8.74128e+00 6.34918e+01 -9.14248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45807e+04 -1.51871e+04 -1.25624e+05 3.12413e+04 -9.43831e+04 Temperature Pressure (bar) Constr. rmsd 2.98838e+02 1.03138e+02 1.93702e-04 DD step 17219499 load imb.: force 19.4% Step Time Lambda 17219500 344390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91367e+03 1.22467e+04 4.31645e+01 5.89753e+01 -9.06311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54622e+04 -1.53187e+04 -1.26150e+05 3.12716e+04 -9.48779e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 1.75315e+01 1.88473e-04 DD step 17219999 load imb.: force 16.7% Step Time Lambda 17220000 344400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99146e+03 1.22571e+04 3.58213e+01 5.59529e+01 -9.08168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50579e+04 -1.53431e+04 -1.25878e+05 3.14140e+04 -9.44635e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 3.68237e+01 1.97863e-04 DD step 17220499 load imb.: force 18.4% Step Time Lambda 17220500 344410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31541e+03 1.21644e+04 3.09469e+01 6.70231e+01 -9.08815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50419e+04 -1.53753e+04 -1.25721e+05 3.14828e+04 -9.42381e+04 Temperature Pressure (bar) Constr. rmsd 3.01149e+02 8.02691e+01 1.88140e-04 DD step 17220999 load imb.: force 18.9% Step Time Lambda 17221000 344420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23978e+03 1.23231e+04 3.39372e+01 5.92862e+01 -9.11931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49854e+04 -1.53214e+04 -1.25844e+05 3.12858e+04 -9.45581e+04 Temperature Pressure (bar) Constr. rmsd 2.99264e+02 -8.56193e+01 1.94509e-04 DD step 17221499 load imb.: force 16.7% Step Time Lambda 17221500 344430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95556e+03 1.22637e+04 3.29568e+01 8.11054e+01 -9.12379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46977e+04 -1.52593e+04 -1.25862e+05 3.15613e+04 -9.43003e+04 Temperature Pressure (bar) Constr. rmsd 3.01899e+02 2.28168e+01 1.94207e-04 DD step 17221999 load imb.: force 19.7% Step Time Lambda 17222000 344440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93164e+03 1.23283e+04 3.46892e+01 8.18134e+01 -9.10491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45972e+04 -1.52672e+04 -1.25537e+05 3.10262e+04 -9.45108e+04 Temperature Pressure (bar) Constr. rmsd 2.96781e+02 -1.00568e+02 1.80946e-04 DD step 17222499 load imb.: force 17.6% Step Time Lambda 17222500 344450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10040e+03 1.22808e+04 1.64086e+01 7.51334e+01 -9.13951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47978e+04 -1.52311e+04 -1.25951e+05 3.13294e+04 -9.46219e+04 Temperature Pressure (bar) Constr. rmsd 2.99681e+02 -8.29690e+00 1.99674e-04 DD step 17222999 load imb.: force 19.5% Step Time Lambda 17223000 344460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07953e+03 1.21333e+04 3.34100e+01 6.78798e+01 -9.06807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51139e+04 -1.52346e+04 -1.25715e+05 3.09270e+04 -9.47882e+04 Temperature Pressure (bar) Constr. rmsd 2.95832e+02 7.58206e+01 2.04119e-04 DD step 17223499 load imb.: force 19.2% Step Time Lambda 17223500 344470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10664e+03 1.21851e+04 3.18735e+01 8.29231e+01 -9.10405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49131e+04 -1.52186e+04 -1.25766e+05 3.16799e+04 -9.40859e+04 Temperature Pressure (bar) Constr. rmsd 3.03034e+02 -3.29983e+01 2.02965e-04 DD step 17223999 load imb.: force 19.0% Step Time Lambda 17224000 344480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00156e+03 1.21241e+04 3.00949e+01 5.74976e+01 -9.12350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43309e+04 -1.51961e+04 -1.25549e+05 3.10672e+04 -9.44816e+04 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 2.68426e+01 2.01509e-04 DD step 17224499 load imb.: force 18.7% Step Time Lambda 17224500 344490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00889e+03 1.22332e+04 3.84878e+01 5.30053e+01 -9.07174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47968e+04 -1.51740e+04 -1.25355e+05 3.15945e+04 -9.37602e+04 Temperature Pressure (bar) Constr. rmsd 3.02217e+02 2.04168e+01 2.03441e-04 DD step 17224999 load imb.: force 19.1% Step Time Lambda 17225000 344500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11802e+03 1.22036e+04 3.78677e+01 4.24098e+01 -9.12862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52951e+04 -1.52667e+04 -1.26446e+05 3.19085e+04 -9.45376e+04 Temperature Pressure (bar) Constr. rmsd 3.05221e+02 7.81691e+01 2.00237e-04 DD step 17225499 load imb.: force 20.2% Step Time Lambda 17225500 344510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24329e+03 1.20803e+04 1.87631e+01 6.20896e+01 -9.17447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46057e+04 -1.52790e+04 -1.26225e+05 3.18493e+04 -9.43757e+04 Temperature Pressure (bar) Constr. rmsd 3.04654e+02 7.76678e+00 2.01011e-04 DD step 17225999 load imb.: force 18.5% Step Time Lambda 17226000 344520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06377e+03 1.20787e+04 3.62481e+01 6.31720e+01 -9.06188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49056e+04 -1.52770e+04 -1.25559e+05 3.15901e+04 -9.39694e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 3.77222e+01 1.93168e-04 DD step 17226499 load imb.: force 21.8% Step Time Lambda 17226500 344530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06881e+03 1.21199e+04 1.63120e+01 6.13596e+01 -9.08302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43289e+04 -1.52319e+04 -1.25125e+05 3.13372e+04 -9.37873e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 -3.65143e+01 1.89155e-04 DD step 17226999 load imb.: force 19.1% Step Time Lambda 17227000 344540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00416e+03 1.21018e+04 3.13197e+01 6.72630e+01 -9.11101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52714e+04 -1.52990e+04 -1.26476e+05 3.14207e+04 -9.50553e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 -3.46299e+01 1.98746e-04 DD step 17227499 load imb.: force 17.5% Step Time Lambda 17227500 344550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02021e+03 1.22829e+04 2.92023e+01 7.09487e+01 -9.10838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47312e+04 -1.52427e+04 -1.25654e+05 3.06720e+04 -9.49823e+04 Temperature Pressure (bar) Constr. rmsd 2.93393e+02 -8.20946e+01 1.82637e-04 DD step 17227999 load imb.: force 19.2% Step Time Lambda 17228000 344560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07232e+03 1.22643e+04 3.65798e+01 8.75774e+01 -9.13548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49409e+04 -1.53347e+04 -1.26170e+05 3.12031e+04 -9.49666e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 2.19119e+01 2.00397e-04 DD step 17228499 load imb.: force 18.1% Step Time Lambda 17228500 344570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18431e+03 1.22828e+04 2.39715e+01 4.83566e+01 -9.15847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50618e+04 -1.53726e+04 -1.26480e+05 3.10330e+04 -9.54467e+04 Temperature Pressure (bar) Constr. rmsd 2.96846e+02 1.07645e+01 1.91934e-04 DD step 17228999 load imb.: force 19.5% Step Time Lambda 17229000 344580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13223e+03 1.24521e+04 3.37250e+01 6.24987e+01 -9.12004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50775e+04 -1.55104e+04 -1.26108e+05 3.15255e+04 -9.45823e+04 Temperature Pressure (bar) Constr. rmsd 3.01557e+02 -1.63697e+01 2.03706e-04 DD step 17229499 load imb.: force 18.8% Step Time Lambda 17229500 344590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06559e+03 1.20476e+04 1.45970e+01 6.90307e+01 -9.07859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46956e+04 -1.51047e+04 -1.25389e+05 3.14681e+04 -9.39212e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 6.30284e+00 1.88663e-04 DD step 17229999 load imb.: force 16.8% Step Time Lambda 17230000 344600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04642e+03 1.18656e+04 3.57031e+01 5.38631e+01 -9.10099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46705e+04 -1.51085e+04 -1.25787e+05 3.13589e+04 -9.44285e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 3.78634e+01 1.93752e-04 DD step 17230499 load imb.: force 21.2% Step Time Lambda 17230500 344610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14202e+03 1.23367e+04 2.56327e+01 5.68925e+01 -9.06847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51548e+04 -1.53751e+04 -1.25653e+05 3.16718e+04 -9.39816e+04 Temperature Pressure (bar) Constr. rmsd 3.02956e+02 4.90973e+01 2.00671e-04 DD step 17230999 load imb.: force 19.9% Step Time Lambda 17231000 344620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13081e+03 1.22530e+04 2.69062e+01 5.42006e+01 -9.08533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50245e+04 -1.52709e+04 -1.25684e+05 3.10607e+04 -9.46230e+04 Temperature Pressure (bar) Constr. rmsd 2.97111e+02 5.89164e+01 1.89884e-04 DD step 17231499 load imb.: force 16.8% Step Time Lambda 17231500 344630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27551e+03 1.23856e+04 3.42410e+01 6.68208e+01 -9.12888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54214e+04 -1.53455e+04 -1.26294e+05 3.13015e+04 -9.49921e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 9.02687e+01 1.94945e-04 DD step 17231999 load imb.: force 18.0% Step Time Lambda 17232000 344640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16332e+03 1.19478e+04 2.82875e+01 5.67840e+01 -9.10959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39943e+04 -1.51527e+04 -1.25047e+05 3.15175e+04 -9.35292e+04 Temperature Pressure (bar) Constr. rmsd 3.01480e+02 -3.05612e+01 2.08974e-04 DD step 17232499 load imb.: force 18.9% Step Time Lambda 17232500 344650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14010e+03 1.22138e+04 1.64572e+01 5.31198e+01 -9.14316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49509e+04 -1.53021e+04 -1.26261e+05 3.19551e+04 -9.43061e+04 Temperature Pressure (bar) Constr. rmsd 3.05666e+02 -1.78615e+01 2.10829e-04 DD step 17232999 load imb.: force 19.4% Step Time Lambda 17233000 344660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97970e+03 1.21268e+04 1.62554e+01 5.83376e+01 -9.19004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43943e+04 -1.51991e+04 -1.26313e+05 3.13594e+04 -9.49534e+04 Temperature Pressure (bar) Constr. rmsd 2.99968e+02 3.07625e+01 1.80496e-04 DD step 17233499 load imb.: force 18.6% Step Time Lambda 17233500 344670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12462e+03 1.21456e+04 4.61483e+01 6.55273e+01 -9.13782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48223e+04 -1.53096e+04 -1.26128e+05 3.17521e+04 -9.43762e+04 Temperature Pressure (bar) Constr. rmsd 3.03724e+02 8.30654e+01 2.03290e-04 DD step 17233999 load imb.: force 23.3% Step Time Lambda 17234000 344680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92686e+03 1.21214e+04 1.78212e+01 5.28118e+01 -9.13584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45364e+04 -1.52521e+04 -1.26028e+05 3.17203e+04 -9.43078e+04 Temperature Pressure (bar) Constr. rmsd 3.03421e+02 7.19384e+01 2.02549e-04 DD step 17234499 load imb.: force 20.4% Step Time Lambda 17234500 344690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07457e+03 1.23927e+04 2.97029e+01 8.36635e+01 -9.09680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45863e+04 -1.53088e+04 -1.25282e+05 3.13208e+04 -9.39617e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 -8.24099e+01 1.92050e-04 DD step 17234999 load imb.: force 18.5% Step Time Lambda 17235000 344700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98449e+03 1.21630e+04 2.44471e+01 6.75568e+01 -9.17961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46073e+04 -1.52453e+04 -1.26409e+05 3.15801e+04 -9.48291e+04 Temperature Pressure (bar) Constr. rmsd 3.02079e+02 8.23112e+00 1.91373e-04 DD step 17235499 load imb.: force 19.3% Step Time Lambda 17235500 344710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14241e+03 1.24988e+04 3.99149e+01 5.55704e+01 -9.08309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56251e+04 -1.53755e+04 -1.26095e+05 3.12357e+04 -9.48590e+04 Temperature Pressure (bar) Constr. rmsd 2.98785e+02 -9.68632e+00 1.93467e-04 DD step 17235999 load imb.: force 18.2% Step Time Lambda 17236000 344720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31081e+03 1.23695e+04 3.26158e+01 7.46300e+01 -9.20741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54198e+04 -1.54421e+04 -1.27148e+05 3.17579e+04 -9.53905e+04 Temperature Pressure (bar) Constr. rmsd 3.03780e+02 4.50516e+01 2.02340e-04 DD step 17236499 load imb.: force 17.9% Step Time Lambda 17236500 344730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96508e+03 1.22505e+04 4.34466e+01 4.49996e+01 -9.09350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49223e+04 -1.52570e+04 -1.25810e+05 3.14418e+04 -9.43685e+04 Temperature Pressure (bar) Constr. rmsd 3.00756e+02 7.60598e+00 1.89710e-04 DD step 17236999 load imb.: force 16.6% Step Time Lambda 17237000 344740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22616e+03 1.22069e+04 2.69872e+01 7.02314e+01 -9.11399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48226e+04 -1.53135e+04 -1.25746e+05 3.13078e+04 -9.44379e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 -6.16178e+01 1.85508e-04 DD step 17237499 load imb.: force 19.7% Step Time Lambda 17237500 344750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80097e+03 1.22518e+04 2.42205e+01 7.00023e+01 -9.10002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43333e+04 -1.51778e+04 -1.25364e+05 3.15231e+04 -9.38412e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 7.33133e+00 1.88702e-04 DD step 17237999 load imb.: force 21.1% Step Time Lambda 17238000 344760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97524e+03 1.21533e+04 4.15437e+01 8.53196e+01 -9.14778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44000e+04 -1.53001e+04 -1.25923e+05 3.13860e+04 -9.45365e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 -1.09832e+01 1.93860e-04 DD step 17238499 load imb.: force 17.4% Step Time Lambda 17238500 344770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97370e+03 1.21043e+04 2.64948e+01 4.39165e+01 -9.09091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44818e+04 -1.51457e+04 -1.25388e+05 3.09920e+04 -9.43962e+04 Temperature Pressure (bar) Constr. rmsd 2.96454e+02 1.02923e+02 1.95277e-04 DD step 17238999 load imb.: force 18.4% Step Time Lambda 17239000 344780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12136e+03 1.19860e+04 3.32482e+01 6.76879e+01 -9.13273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47685e+04 -1.51214e+04 -1.26009e+05 3.10752e+04 -9.49337e+04 Temperature Pressure (bar) Constr. rmsd 2.97250e+02 -8.14589e+01 1.80445e-04 DD step 17239499 load imb.: force 19.2% Step Time Lambda 17239500 344790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93991e+03 1.24525e+04 3.44765e+01 5.08200e+01 -9.08958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47894e+04 -1.53023e+04 -1.25510e+05 3.16640e+04 -9.38459e+04 Temperature Pressure (bar) Constr. rmsd 3.02882e+02 1.78790e+01 2.02879e-04 DD step 17239999 load imb.: force 24.0% Step Time Lambda 17240000 344800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31265e+03 1.22482e+04 2.36297e+01 7.64520e+01 -9.16174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50280e+04 -1.53479e+04 -1.26332e+05 3.17491e+04 -9.45833e+04 Temperature Pressure (bar) Constr. rmsd 3.03695e+02 3.70816e+01 1.93770e-04 DD step 17240499 load imb.: force 21.1% Step Time Lambda 17240500 344810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01064e+03 1.21997e+04 2.55511e+01 4.13475e+01 -9.12550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49558e+04 -1.53303e+04 -1.26264e+05 3.17810e+04 -9.44828e+04 Temperature Pressure (bar) Constr. rmsd 3.04001e+02 4.71146e+01 1.95830e-04 DD step 17240999 load imb.: force 19.0% Step Time Lambda 17241000 344820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24512e+03 1.24168e+04 2.66735e+01 5.66545e+01 -9.18839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47469e+04 -1.53493e+04 -1.26235e+05 3.15980e+04 -9.46369e+04 Temperature Pressure (bar) Constr. rmsd 3.02251e+02 -1.73553e+01 2.01179e-04 DD step 17241499 load imb.: force 21.3% Step Time Lambda 17241500 344830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17683e+03 1.22024e+04 2.70574e+01 5.51380e+01 -9.10588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45122e+04 -1.52524e+04 -1.25362e+05 3.14127e+04 -9.39492e+04 Temperature Pressure (bar) Constr. rmsd 3.00478e+02 -8.78093e+01 1.89687e-04 DD step 17241999 load imb.: force 17.6% Step Time Lambda 17242000 344840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25485e+03 1.22915e+04 4.56222e+01 5.15848e+01 -9.16163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45162e+04 -1.51806e+04 -1.25670e+05 3.04896e+04 -9.51800e+04 Temperature Pressure (bar) Constr. rmsd 2.91648e+02 3.44637e+01 1.86965e-04 DD step 17242499 load imb.: force 21.1% Step Time Lambda 17242500 344850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29775e+03 1.21567e+04 4.51699e+01 5.20726e+01 -9.11951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48535e+04 -1.52300e+04 -1.25727e+05 3.10503e+04 -9.46766e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 4.10011e+01 1.93922e-04 DD step 17242999 load imb.: force 17.6% Step Time Lambda 17243000 344860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02949e+03 1.20359e+04 2.17131e+01 6.16963e+01 -9.10172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46073e+04 -1.52496e+04 -1.25725e+05 3.13038e+04 -9.44213e+04 Temperature Pressure (bar) Constr. rmsd 2.99436e+02 7.77952e-01 1.95989e-04 DD step 17243499 load imb.: force 21.0% Step Time Lambda 17243500 344870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27725e+03 1.21543e+04 2.69989e+01 7.48146e+01 -9.18191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46233e+04 -1.52663e+04 -1.26175e+05 3.09898e+04 -9.51855e+04 Temperature Pressure (bar) Constr. rmsd 2.96433e+02 2.23006e+01 1.96173e-04 DD step 17243999 load imb.: force 20.4% Step Time Lambda 17244000 344880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10955e+03 1.22969e+04 2.49746e+01 5.82847e+01 -9.12786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47422e+04 -1.53056e+04 -1.25837e+05 3.16741e+04 -9.41628e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 -3.77708e+01 1.98451e-04 DD step 17244499 load imb.: force 20.4% Step Time Lambda 17244500 344890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04164e+03 1.20878e+04 2.44700e+01 4.01653e+01 -9.05449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47937e+04 -1.51414e+04 -1.25286e+05 3.08830e+04 -9.44030e+04 Temperature Pressure (bar) Constr. rmsd 2.95411e+02 -9.71502e+01 1.95260e-04 DD step 17244999 load imb.: force 17.9% Step Time Lambda 17245000 344900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37958e+03 1.19983e+04 2.86347e+01 6.20174e+01 -9.14012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47115e+04 -1.52712e+04 -1.25915e+05 3.11984e+04 -9.47170e+04 Temperature Pressure (bar) Constr. rmsd 2.98428e+02 2.96087e+01 1.96423e-04 DD step 17245499 load imb.: force 23.9% Step Time Lambda 17245500 344910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90401e+03 1.21875e+04 2.88576e+01 5.99701e+01 -9.17237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42565e+04 -1.52376e+04 -1.26037e+05 3.13101e+04 -9.47273e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 9.51784e+00 1.94288e-04 DD step 17245999 load imb.: force 16.3% Step Time Lambda 17246000 344920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13034e+03 1.23734e+04 3.96791e+01 4.71802e+01 -9.12885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45775e+04 -1.52987e+04 -1.25574e+05 3.12570e+04 -9.43171e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 -5.84416e+01 1.97290e-04 DD step 17246499 load imb.: force 18.1% Step Time Lambda 17246500 344930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08371e+03 1.21378e+04 2.67438e+01 5.53163e+01 -9.12090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46481e+04 -1.52646e+04 -1.25818e+05 3.13222e+04 -9.44959e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 -5.75154e+01 1.96143e-04 DD step 17246999 load imb.: force 17.9% Step Time Lambda 17247000 344940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96654e+03 1.22595e+04 3.43424e+01 7.22007e+01 -9.12392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50143e+04 -1.52612e+04 -1.26182e+05 3.19138e+04 -9.42683e+04 Temperature Pressure (bar) Constr. rmsd 3.05271e+02 2.12798e+01 2.01336e-04 DD step 17247499 load imb.: force 22.7% Step Time Lambda 17247500 344950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99118e+03 1.24721e+04 2.53893e+01 4.82045e+01 -9.10490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47840e+04 -1.53633e+04 -1.25659e+05 3.15580e+04 -9.41014e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 -1.06556e+02 1.97992e-04 DD step 17247999 load imb.: force 19.0% Step Time Lambda 17248000 344960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11530e+03 1.24653e+04 2.40744e+01 7.16051e+01 -9.08202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50409e+04 -1.53173e+04 -1.25502e+05 3.15632e+04 -9.39389e+04 Temperature Pressure (bar) Constr. rmsd 3.01918e+02 3.94512e+01 1.90390e-04 DD step 17248499 load imb.: force 19.1% Step Time Lambda 17248500 344970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06176e+03 1.25368e+04 3.52442e+01 5.79520e+01 -9.12632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54000e+04 -1.52849e+04 -1.26256e+05 3.05262e+04 -9.57302e+04 Temperature Pressure (bar) Constr. rmsd 2.91998e+02 3.33906e+01 1.92898e-04 DD step 17248999 load imb.: force 20.6% Step Time Lambda 17249000 344980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02971e+03 1.20421e+04 2.67112e+01 4.65109e+01 -9.08739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47406e+04 -1.51375e+04 -1.25607e+05 3.17259e+04 -9.38811e+04 Temperature Pressure (bar) Constr. rmsd 3.03474e+02 8.69268e+01 1.99220e-04 DD step 17249499 load imb.: force 16.8% Step Time Lambda 17249500 344990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12722e+03 1.22962e+04 1.78663e+01 5.66174e+01 -9.09344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49665e+04 -1.53260e+04 -1.25729e+05 3.15384e+04 -9.41906e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 -3.55229e+01 1.96867e-04 DD step 17249999 load imb.: force 18.4% Step Time Lambda 17250000 345000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21927e+03 1.21985e+04 1.68392e+01 8.22583e+01 -9.10608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50968e+04 -1.53346e+04 -1.25975e+05 3.13470e+04 -9.46283e+04 Temperature Pressure (bar) Constr. rmsd 2.99849e+02 -5.79314e+01 1.98917e-04 DD step 17250499 load imb.: force 18.4% Step Time Lambda 17250500 345010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83911e+03 1.23708e+04 2.69512e+01 7.90291e+01 -9.10430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50032e+04 -1.53264e+04 -1.26057e+05 3.14287e+04 -9.46280e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 -7.93232e+01 1.99836e-04 DD step 17250999 load imb.: force 21.2% Step Time Lambda 17251000 345020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00502e+03 1.22174e+04 2.77247e+01 7.64242e+01 -9.11993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49829e+04 -1.52947e+04 -1.26150e+05 3.14510e+04 -9.46994e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 -5.08117e+00 1.90183e-04 DD step 17251499 load imb.: force 20.9% Step Time Lambda 17251500 345030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17782e+03 1.24033e+04 4.37838e+01 5.04118e+01 -9.06928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52858e+04 -1.54048e+04 -1.25708e+05 3.11412e+04 -9.45669e+04 Temperature Pressure (bar) Constr. rmsd 2.97881e+02 8.19966e+01 1.97236e-04 DD step 17251999 load imb.: force 22.4% Step Time Lambda 17252000 345040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03206e+03 1.22285e+04 2.86947e+01 4.25845e+01 -9.11394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48438e+04 -1.52734e+04 -1.25925e+05 3.18815e+04 -9.40432e+04 Temperature Pressure (bar) Constr. rmsd 3.04963e+02 -4.27032e+01 1.87285e-04 DD step 17252499 load imb.: force 19.3% Step Time Lambda 17252500 345050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10007e+03 1.23128e+04 3.71582e+01 4.59012e+01 -9.11246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50984e+04 -1.53318e+04 -1.26059e+05 3.16016e+04 -9.44573e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 -1.84197e+01 1.82899e-04 DD step 17252999 load imb.: force 21.3% Step Time Lambda 17253000 345060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08369e+03 1.22658e+04 3.62923e+01 5.34747e+01 -9.15083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44520e+04 -1.53019e+04 -1.25823e+05 3.16099e+04 -9.42130e+04 Temperature Pressure (bar) Constr. rmsd 3.02364e+02 2.05315e+01 1.89979e-04 DD step 17253499 load imb.: force 17.7% Step Time Lambda 17253500 345070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93945e+03 1.24034e+04 2.85051e+01 7.86086e+01 -9.08729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57651e+04 -1.54170e+04 -1.26605e+05 3.16852e+04 -9.49198e+04 Temperature Pressure (bar) Constr. rmsd 3.03084e+02 2.37124e+01 2.08902e-04 DD step 17253999 load imb.: force 21.3% Step Time Lambda 17254000 345080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10557e+03 1.21130e+04 3.50039e+01 4.55203e+01 -9.06762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50238e+04 -1.52349e+04 -1.25636e+05 3.10700e+04 -9.45657e+04 Temperature Pressure (bar) Constr. rmsd 2.97200e+02 3.04789e+01 1.96117e-04 DD step 17254499 load imb.: force 19.0% Step Time Lambda 17254500 345090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89851e+03 1.21282e+04 2.43307e+01 5.41720e+01 -9.11867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40257e+04 -1.51605e+04 -1.25268e+05 3.13545e+04 -9.39131e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 -8.49879e+01 1.98063e-04 DD step 17254999 load imb.: force 17.6% Step Time Lambda 17255000 345100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85748e+03 1.20763e+04 3.24104e+01 8.73286e+01 -9.10876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48632e+04 -1.50829e+04 -1.25980e+05 3.09188e+04 -9.50614e+04 Temperature Pressure (bar) Constr. rmsd 2.95753e+02 3.12642e+01 1.97277e-04 DD step 17255499 load imb.: force 18.6% Step Time Lambda 17255500 345110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13085e+03 1.23250e+04 4.92484e+01 6.66270e+01 -9.13326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47985e+04 -1.53092e+04 -1.25869e+05 3.15752e+04 -9.42933e+04 Temperature Pressure (bar) Constr. rmsd 3.02032e+02 -6.07709e+01 1.90451e-04 DD step 17255999 load imb.: force 20.8% Step Time Lambda 17256000 345120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07226e+03 1.22107e+04 3.14530e+01 5.27992e+01 -9.09691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46694e+04 -1.52147e+04 -1.25486e+05 3.14803e+04 -9.40057e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 3.11905e+01 2.00776e-04 DD step 17256499 load imb.: force 22.8% Step Time Lambda 17256500 345130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98652e+03 1.23335e+04 2.29167e+01 6.68206e+01 -9.06062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52753e+04 -1.53474e+04 -1.25819e+05 3.16735e+04 -9.41457e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 -4.63882e+01 2.03777e-04 DD step 17256999 load imb.: force 20.8% Step Time Lambda 17257000 345140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96782e+03 1.22059e+04 3.32211e+01 7.22202e+01 -9.09708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52770e+04 -1.53186e+04 -1.26287e+05 3.13148e+04 -9.49725e+04 Temperature Pressure (bar) Constr. rmsd 2.99541e+02 6.60735e+01 2.15529e-04 DD step 17257499 load imb.: force 18.5% Step Time Lambda 17257500 345150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07667e+03 1.22812e+04 3.99468e+01 5.56528e+01 -9.08562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48733e+04 -1.52398e+04 -1.25516e+05 3.17441e+04 -9.37717e+04 Temperature Pressure (bar) Constr. rmsd 3.03648e+02 6.87530e+01 1.95590e-04 DD step 17257999 load imb.: force 19.7% Step Time Lambda 17258000 345160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94147e+03 1.22054e+04 3.30417e+01 4.65279e+01 -9.07398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49584e+04 -1.52068e+04 -1.25679e+05 3.12733e+04 -9.44053e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 1.49182e+01 2.07003e-04 DD step 17258499 load imb.: force 18.4% Step Time Lambda 17258500 345170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96074e+03 1.20476e+04 3.38785e+01 6.29566e+01 -9.12983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38105e+04 -1.49744e+04 -1.24978e+05 3.08969e+04 -9.40810e+04 Temperature Pressure (bar) Constr. rmsd 2.95544e+02 -4.65666e-02 1.94041e-04 DD step 17258999 load imb.: force 19.6% Step Time Lambda 17259000 345180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21874e+03 1.21531e+04 2.01250e+01 5.87853e+01 -9.11216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45163e+04 -1.53218e+04 -1.25509e+05 3.10260e+04 -9.44830e+04 Temperature Pressure (bar) Constr. rmsd 2.96778e+02 2.83909e+01 1.97928e-04 DD step 17259499 load imb.: force 17.0% Step Time Lambda 17259500 345190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01608e+03 1.23349e+04 1.30781e+01 3.68169e+01 -9.12355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46890e+04 -1.51748e+04 -1.25698e+05 3.07837e+04 -9.49147e+04 Temperature Pressure (bar) Constr. rmsd 2.94461e+02 -5.42285e+01 2.06309e-04 DD step 17259999 load imb.: force 18.4% Step Time Lambda 17260000 345200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08041e+03 1.21675e+04 3.42443e+01 1.00662e+02 -9.14824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50821e+04 -1.52923e+04 -1.26474e+05 3.19774e+04 -9.44966e+04 Temperature Pressure (bar) Constr. rmsd 3.05879e+02 7.62728e+01 2.05057e-04 DD step 17260499 load imb.: force 17.1% Step Time Lambda 17260500 345210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94822e+03 1.22446e+04 3.79422e+01 6.06763e+01 -9.06939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42096e+04 -1.51619e+04 -1.24774e+05 3.09651e+04 -9.38088e+04 Temperature Pressure (bar) Constr. rmsd 2.96197e+02 -4.23279e+01 1.95035e-04 DD step 17260999 load imb.: force 19.8% Step Time Lambda 17261000 345220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12954e+03 1.19846e+04 2.03136e+01 6.14972e+01 -9.08980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47551e+04 -1.51921e+04 -1.25649e+05 3.15161e+04 -9.41332e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 1.03877e+02 1.96539e-04 DD step 17261499 load imb.: force 21.3% Step Time Lambda 17261500 345230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16280e+03 1.23871e+04 2.53346e+01 6.48647e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49213e+04 -1.52512e+04 -1.25790e+05 3.12647e+04 -9.45249e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 -7.03838e+01 1.91289e-04 DD step 17261999 load imb.: force 19.8% Step Time Lambda 17262000 345240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22175e+03 1.22689e+04 3.36464e+01 7.65263e+01 -9.08089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50970e+04 -1.51918e+04 -1.25497e+05 3.12785e+04 -9.42184e+04 Temperature Pressure (bar) Constr. rmsd 2.99194e+02 1.16846e+02 1.98510e-04 DD step 17262499 load imb.: force 19.4% Step Time Lambda 17262500 345250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99440e+03 1.22575e+04 3.09096e+01 5.56494e+01 -9.11630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47685e+04 -1.51817e+04 -1.25775e+05 3.15096e+04 -9.42651e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 5.22872e+01 2.03226e-04 DD step 17262999 load imb.: force 19.7% Step Time Lambda 17263000 345260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10173e+03 1.23973e+04 2.64453e+01 4.34277e+01 -9.09358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52915e+04 -1.52871e+04 -1.25945e+05 3.14270e+04 -9.45185e+04 Temperature Pressure (bar) Constr. rmsd 3.00614e+02 1.66597e+01 2.07340e-04 DD step 17263499 load imb.: force 19.8% Step Time Lambda 17263500 345270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20980e+03 1.20742e+04 3.51929e+01 4.81642e+01 -9.13512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48419e+04 -1.51403e+04 -1.25966e+05 3.14589e+04 -9.45072e+04 Temperature Pressure (bar) Constr. rmsd 3.00920e+02 1.06131e+02 2.00406e-04 DD step 17263999 load imb.: force 20.8% Step Time Lambda 17264000 345280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84489e+03 1.20977e+04 3.38848e+01 7.12217e+01 -9.12568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40514e+04 -1.50625e+04 -1.25323e+05 3.15326e+04 -9.37904e+04 Temperature Pressure (bar) Constr. rmsd 3.01625e+02 2.63176e+01 2.06495e-04 DD step 17264499 load imb.: force 19.0% Step Time Lambda 17264500 345290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01867e+03 1.23327e+04 3.76365e+01 5.68280e+01 -9.11357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43955e+04 -1.51623e+04 -1.25248e+05 3.13558e+04 -9.38920e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 7.17588e+01 2.06097e-04 DD step 17264999 load imb.: force 18.3% Step Time Lambda 17265000 345300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13147e+03 1.19542e+04 3.63145e+01 5.11549e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38142e+04 -1.51007e+04 -1.25026e+05 3.11994e+04 -9.38267e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 -2.28809e+01 1.95059e-04 DD step 17265499 load imb.: force 18.6% Step Time Lambda 17265500 345310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18134e+03 1.21166e+04 3.70996e+01 5.18873e+01 -9.09705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43450e+04 -1.51275e+04 -1.25056e+05 3.13303e+04 -9.37258e+04 Temperature Pressure (bar) Constr. rmsd 2.99689e+02 -2.20920e+01 1.94993e-04 DD step 17265999 load imb.: force 19.6% Step Time Lambda 17266000 345320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05275e+03 1.21825e+04 2.59554e+01 6.19530e+01 -9.08100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48253e+04 -1.53449e+04 -1.25657e+05 3.13085e+04 -9.43486e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 -4.66174e+01 1.89789e-04 DD step 17266499 load imb.: force 17.4% Step Time Lambda 17266500 345330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15007e+03 1.23551e+04 2.94865e+01 4.73704e+01 -9.11724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49900e+04 -1.53703e+04 -1.25951e+05 3.18744e+04 -9.40763e+04 Temperature Pressure (bar) Constr. rmsd 3.04895e+02 -1.97043e+02 1.97602e-04 DD step 17266999 load imb.: force 19.0% Step Time Lambda 17267000 345340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12452e+03 1.24156e+04 3.15146e+01 5.45426e+01 -9.11996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46987e+04 -1.53366e+04 -1.25609e+05 3.09371e+04 -9.46717e+04 Temperature Pressure (bar) Constr. rmsd 2.95928e+02 -1.94931e+01 1.94421e-04 DD step 17267499 load imb.: force 22.1% Step Time Lambda 17267500 345350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04444e+03 1.24066e+04 2.35087e+01 6.52022e+01 -9.12652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51021e+04 -1.53417e+04 -1.26169e+05 3.10955e+04 -9.50738e+04 Temperature Pressure (bar) Constr. rmsd 2.97444e+02 6.23658e+01 2.03252e-04 DD step 17267999 load imb.: force 20.1% Step Time Lambda 17268000 345360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03700e+03 1.21656e+04 2.13350e+01 6.70232e+01 -9.09742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49186e+04 -1.52434e+04 -1.25845e+05 3.15765e+04 -9.42688e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 1.07560e+02 1.87448e-04 DD step 17268499 load imb.: force 19.9% Step Time Lambda 17268500 345370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08353e+03 1.24278e+04 2.56514e+01 7.00144e+01 -9.13111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53073e+04 -1.53295e+04 -1.26341e+05 3.18110e+04 -9.45299e+04 Temperature Pressure (bar) Constr. rmsd 3.04288e+02 -1.98397e+01 2.02854e-04 DD step 17268999 load imb.: force 20.1% Step Time Lambda 17269000 345380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06253e+03 1.22717e+04 3.55655e+01 6.95936e+01 -9.12675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44826e+04 -1.51777e+04 -1.25488e+05 3.12886e+04 -9.41997e+04 Temperature Pressure (bar) Constr. rmsd 2.99291e+02 -7.36118e+01 1.93767e-04 DD step 17269499 load imb.: force 21.3% Step Time Lambda 17269500 345390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89070e+03 1.22394e+04 2.32205e+01 8.94167e+01 -9.09544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44474e+04 -1.51891e+04 -1.25348e+05 3.11496e+04 -9.41986e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 -1.09898e+02 1.92720e-04 DD step 17269999 load imb.: force 17.8% Step Time Lambda 17270000 345400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08082e+03 1.23775e+04 2.54576e+01 4.60916e+01 -9.11449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48829e+04 -1.52768e+04 -1.25775e+05 3.15340e+04 -9.42408e+04 Temperature Pressure (bar) Constr. rmsd 3.01638e+02 3.14052e+01 2.03224e-04 DD step 17270499 load imb.: force 17.0% Step Time Lambda 17270500 345410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10572e+03 1.21607e+04 2.92309e+01 7.79364e+01 -9.07884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48494e+04 -1.53080e+04 -1.25572e+05 3.13798e+04 -9.41924e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 5.17562e+01 1.87233e-04 DD step 17270999 load imb.: force 18.9% Step Time Lambda 17271000 345420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21323e+03 1.20342e+04 2.36940e+01 6.30041e+01 -9.09698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41072e+04 -1.51520e+04 -1.24895e+05 3.14763e+04 -9.34187e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 3.15466e+01 1.93734e-04 DD step 17271499 load imb.: force 21.6% Step Time Lambda 17271500 345430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94975e+03 1.23226e+04 1.95718e+01 4.87451e+01 -9.07404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50570e+04 -1.51573e+04 -1.25614e+05 3.12446e+04 -9.43694e+04 Temperature Pressure (bar) Constr. rmsd 2.98870e+02 3.82744e+01 1.94986e-04 DD step 17271999 load imb.: force 19.8% Step Time Lambda 17272000 345440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18222e+03 1.23301e+04 3.31700e+01 4.71122e+01 -9.11057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45349e+04 -1.53400e+04 -1.25388e+05 3.10330e+04 -9.43549e+04 Temperature Pressure (bar) Constr. rmsd 2.96846e+02 -1.99594e+01 1.93036e-04 DD step 17272499 load imb.: force 20.0% Step Time Lambda 17272500 345450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01188e+03 1.21126e+04 2.37638e+01 7.79214e+01 -9.08219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52159e+04 -1.52163e+04 -1.26028e+05 3.12735e+04 -9.47545e+04 Temperature Pressure (bar) Constr. rmsd 2.99146e+02 9.31701e+01 1.92820e-04 DD step 17272999 load imb.: force 20.0% Step Time Lambda 17273000 345460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95748e+03 1.22778e+04 3.03925e+01 6.38121e+01 -9.13950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48215e+04 -1.51810e+04 -1.26068e+05 3.14658e+04 -9.46022e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 3.53085e+01 1.86975e-04 DD step 17273499 load imb.: force 18.4% Step Time Lambda 17273500 345470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03470e+03 1.22792e+04 2.51649e+01 5.58644e+01 -9.05511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47630e+04 -1.52587e+04 -1.25178e+05 3.12322e+04 -9.39457e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 -3.11088e+01 2.06290e-04 DD step 17273999 load imb.: force 17.9% Step Time Lambda 17274000 345480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24859e+03 1.23324e+04 1.65505e+01 7.27414e+01 -9.12086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54158e+04 -1.54241e+04 -1.26378e+05 3.11320e+04 -9.52463e+04 Temperature Pressure (bar) Constr. rmsd 2.97792e+02 1.19543e+01 1.78742e-04 DD step 17274499 load imb.: force 22.1% Step Time Lambda 17274500 345490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13636e+03 1.22727e+04 2.69078e+01 4.71863e+01 -9.10397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47954e+04 -1.52479e+04 -1.25600e+05 3.17975e+04 -9.38022e+04 Temperature Pressure (bar) Constr. rmsd 3.04159e+02 -5.34249e+01 1.87208e-04 DD step 17274999 load imb.: force 19.5% Step Time Lambda 17275000 345500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04295e+03 1.22311e+04 2.81902e+01 6.44740e+01 -9.14578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47469e+04 -1.52906e+04 -1.26129e+05 3.16437e+04 -9.44848e+04 Temperature Pressure (bar) Constr. rmsd 3.02687e+02 5.98082e+01 2.11063e-04 DD step 17275499 load imb.: force 19.7% Step Time Lambda 17275500 345510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81743e+03 1.21485e+04 1.87399e+01 6.07097e+01 -9.12917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46149e+04 -1.50538e+04 -1.25915e+05 3.16754e+04 -9.42397e+04 Temperature Pressure (bar) Constr. rmsd 3.02991e+02 -6.93080e+01 1.97099e-04 DD step 17275999 load imb.: force 24.2% Step Time Lambda 17276000 345520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82132e+03 1.22526e+04 2.74939e+01 5.47936e+01 -9.09689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53532e+04 -1.52798e+04 -1.26446e+05 3.17861e+04 -9.46596e+04 Temperature Pressure (bar) Constr. rmsd 3.04049e+02 -9.08718e+01 1.95499e-04 DD step 17276499 load imb.: force 19.7% Step Time Lambda 17276500 345530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06947e+03 1.20782e+04 2.98445e+01 7.50183e+01 -9.20018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44187e+04 -1.51496e+04 -1.26318e+05 3.07090e+04 -9.56086e+04 Temperature Pressure (bar) Constr. rmsd 2.93746e+02 -3.64823e+01 1.82532e-04 DD step 17276999 load imb.: force 18.3% Step Time Lambda 17277000 345540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93201e+03 1.21995e+04 2.71561e+01 6.02794e+01 -9.07826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50224e+04 -1.51955e+04 -1.25782e+05 3.11526e+04 -9.46289e+04 Temperature Pressure (bar) Constr. rmsd 2.97990e+02 -2.60748e+01 1.88576e-04 DD step 17277499 load imb.: force 18.4% Step Time Lambda 17277500 345550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21470e+03 1.21384e+04 2.68462e+01 6.17474e+01 -9.18879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50590e+04 -1.54024e+04 -1.26908e+05 3.13351e+04 -9.55725e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 -6.11130e+01 1.82436e-04 DD step 17277999 load imb.: force 17.8% Step Time Lambda 17278000 345560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20193e+03 1.24753e+04 2.81320e+01 7.44559e+01 -9.11559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54127e+04 -1.53448e+04 -1.26134e+05 3.11375e+04 -9.49960e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 -7.96824e+00 1.97429e-04 DD step 17278499 load imb.: force 20.5% Step Time Lambda 17278500 345570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03906e+03 1.23500e+04 2.25715e+01 8.72907e+01 -9.11727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52486e+04 -1.52771e+04 -1.26200e+05 3.13839e+04 -9.48156e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 8.29565e+00 1.87063e-04 DD step 17278999 load imb.: force 21.1% Step Time Lambda 17279000 345580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11815e+03 1.22731e+04 3.24271e+01 4.36976e+01 -9.12608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43194e+04 -1.52047e+04 -1.25318e+05 3.16231e+04 -9.36945e+04 Temperature Pressure (bar) Constr. rmsd 3.02490e+02 -5.47392e+01 1.91482e-04 DD step 17279499 load imb.: force 20.0% Step Time Lambda 17279500 345590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88619e+03 1.24133e+04 3.91673e+01 5.67625e+01 -9.07356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45741e+04 -1.51875e+04 -1.25102e+05 3.13650e+04 -9.37368e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 1.53002e+01 1.94445e-04 DD step 17279999 load imb.: force 18.4% Step Time Lambda 17280000 345600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15477e+03 1.21233e+04 2.11263e+01 5.31024e+01 -9.08298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46357e+04 -1.51918e+04 -1.25305e+05 3.13649e+04 -9.39401e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 -2.66852e+01 1.90744e-04 DD step 17280499 load imb.: force 19.5% Step Time Lambda 17280500 345610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09651e+03 1.23075e+04 3.82827e+01 5.44499e+01 -9.13946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45903e+04 -1.52599e+04 -1.25748e+05 3.12025e+04 -9.45455e+04 Temperature Pressure (bar) Constr. rmsd 2.98467e+02 -1.02755e+00 1.96826e-04 DD step 17280999 load imb.: force 23.9% Step Time Lambda 17281000 345620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90268e+03 1.22229e+04 3.58083e+01 5.08355e+01 -9.05678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48864e+04 -1.52724e+04 -1.25514e+05 3.15108e+04 -9.40035e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 5.20554e+00 2.02058e-04 DD step 17281499 load imb.: force 20.9% Step Time Lambda 17281500 345630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15992e+03 1.26390e+04 2.53343e+01 7.28806e+01 -9.11693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54490e+04 -1.55985e+04 -1.26320e+05 3.19605e+04 -9.43592e+04 Temperature Pressure (bar) Constr. rmsd 3.05717e+02 -3.90248e+01 2.02168e-04 DD step 17281999 load imb.: force 20.4% Step Time Lambda 17282000 345640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10184e+03 1.23782e+04 2.78509e+01 6.89551e+01 -9.09634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50690e+04 -1.54168e+04 -1.25872e+05 3.13725e+04 -9.44998e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 1.78478e+01 1.89343e-04 DD step 17282499 load imb.: force 22.3% Step Time Lambda 17282500 345650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09661e+03 1.22961e+04 1.92894e+01 6.87641e+01 -9.10185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54976e+04 -1.53551e+04 -1.26390e+05 3.10629e+04 -9.53275e+04 Temperature Pressure (bar) Constr. rmsd 2.97132e+02 -2.36141e+01 1.91650e-04 DD step 17282999 load imb.: force 19.4% Step Time Lambda 17283000 345660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09511e+03 1.22452e+04 3.48623e+01 7.82163e+01 -9.15211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49760e+04 -1.52534e+04 -1.26297e+05 3.19436e+04 -9.43536e+04 Temperature Pressure (bar) Constr. rmsd 3.05556e+02 1.57003e+01 1.90855e-04 DD step 17283499 load imb.: force 18.4% Step Time Lambda 17283500 345670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90098e+03 1.22343e+04 4.39424e+01 6.28663e+01 -9.10064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49064e+04 -1.52857e+04 -1.25956e+05 3.13793e+04 -9.45772e+04 Temperature Pressure (bar) Constr. rmsd 3.00158e+02 -4.58409e+01 1.86697e-04 DD step 17283999 load imb.: force 20.2% Step Time Lambda 17284000 345680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93965e+03 1.20881e+04 2.16729e+01 6.84923e+01 -9.10294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40660e+04 -1.50980e+04 -1.25075e+05 3.13080e+04 -9.37674e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 -1.25788e+01 1.88255e-04 DD step 17284499 load imb.: force 22.7% Step Time Lambda 17284500 345690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21314e+03 1.23538e+04 2.62225e+01 7.71710e+01 -9.09847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41664e+04 -1.52433e+04 -1.24724e+05 3.15857e+04 -9.31383e+04 Temperature Pressure (bar) Constr. rmsd 3.02132e+02 -1.18267e+01 1.94740e-04 DD step 17284999 load imb.: force 19.3% Step Time Lambda 17285000 345700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09516e+03 1.21944e+04 3.08689e+01 8.91983e+01 -9.13267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49189e+04 -1.52145e+04 -1.26050e+05 3.16489e+04 -9.44016e+04 Temperature Pressure (bar) Constr. rmsd 3.02737e+02 -1.61177e+01 1.89418e-04 DD step 17285499 load imb.: force 18.9% Step Time Lambda 17285500 345710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23896e+03 1.21638e+04 3.55435e+01 6.73328e+01 -9.10117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50769e+04 -1.52050e+04 -1.25788e+05 3.15442e+04 -9.42439e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 1.95994e+01 2.03599e-04 DD step 17285999 load imb.: force 19.5% Step Time Lambda 17286000 345720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23556e+03 1.22051e+04 4.41575e+01 5.15593e+01 -9.11863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52270e+04 -1.52819e+04 -1.26159e+05 3.16798e+04 -9.44789e+04 Temperature Pressure (bar) Constr. rmsd 3.03033e+02 -5.53344e+00 1.98057e-04 DD step 17286499 load imb.: force 19.1% Step Time Lambda 17286500 345730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14357e+03 1.21996e+04 3.36513e+01 5.03919e+01 -9.11214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44998e+04 -1.52798e+04 -1.25474e+05 3.06411e+04 -9.48327e+04 Temperature Pressure (bar) Constr. rmsd 2.93097e+02 -4.40631e+01 1.86312e-04 DD step 17286999 load imb.: force 19.2% Step Time Lambda 17287000 345740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10542e+03 1.22684e+04 2.85799e+01 5.33536e+01 -9.10122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51100e+04 -1.52873e+04 -1.25954e+05 3.15107e+04 -9.44431e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 4.02467e+01 2.00244e-04 DD step 17287499 load imb.: force 21.0% Step Time Lambda 17287500 345750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09709e+03 1.20375e+04 3.37846e+01 4.57968e+01 -9.19884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39427e+04 -1.51498e+04 -1.25867e+05 3.15746e+04 -9.42922e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 3.81373e+01 1.98483e-04 DD step 17287999 load imb.: force 20.6% Step Time Lambda 17288000 345760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10433e+03 1.24946e+04 3.05264e+01 4.71271e+01 -9.13089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46903e+04 -1.52371e+04 -1.25560e+05 3.15406e+04 -9.40191e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 4.95222e+01 2.08548e-04 DD step 17288499 load imb.: force 25.6% Step Time Lambda 17288500 345770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05853e+03 1.24588e+04 2.66131e+01 8.31006e+01 -9.05433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51790e+04 -1.53793e+04 -1.25475e+05 3.09535e+04 -9.45211e+04 Temperature Pressure (bar) Constr. rmsd 2.96085e+02 -7.80065e+01 1.96875e-04 DD step 17288999 load imb.: force 23.0% Step Time Lambda 17289000 345780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86243e+03 1.23042e+04 3.07588e+01 7.38997e+01 -9.14231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47808e+04 -1.52792e+04 -1.26212e+05 3.12834e+04 -9.49284e+04 Temperature Pressure (bar) Constr. rmsd 2.99241e+02 2.18874e+01 1.96807e-04 DD step 17289499 load imb.: force 19.7% Step Time Lambda 17289500 345790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17720e+03 1.21976e+04 2.20598e+01 5.55191e+01 -9.04490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51418e+04 -1.53153e+04 -1.25454e+05 3.15631e+04 -9.38907e+04 Temperature Pressure (bar) Constr. rmsd 3.01916e+02 4.34499e+01 2.04548e-04 DD step 17289999 load imb.: force 22.5% Step Time Lambda 17290000 345800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00430e+03 1.22218e+04 3.01133e+01 6.60580e+01 -9.08842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52501e+04 -1.52115e+04 -1.26024e+05 3.14197e+04 -9.46038e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 -1.51751e+01 1.96091e-04 DD step 17290499 load imb.: force 18.5% Step Time Lambda 17290500 345810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19267e+03 1.22265e+04 2.71310e+01 6.44509e+01 -9.08023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43102e+04 -1.52391e+04 -1.24841e+05 3.10282e+04 -9.38126e+04 Temperature Pressure (bar) Constr. rmsd 2.96800e+02 1.67316e+01 1.89767e-04 DD step 17290999 load imb.: force 18.1% Step Time Lambda 17291000 345820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01021e+03 1.23925e+04 2.75599e+01 5.47705e+01 -9.12779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50967e+04 -1.53909e+04 -1.26281e+05 3.16071e+04 -9.46735e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 6.03413e+00 2.07093e-04 DD step 17291499 load imb.: force 18.9% Step Time Lambda 17291500 345830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01708e+03 1.23047e+04 4.17558e+01 4.96511e+01 -9.11702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45085e+04 -1.52672e+04 -1.25533e+05 3.15653e+04 -9.39674e+04 Temperature Pressure (bar) Constr. rmsd 3.01938e+02 -5.24113e+01 2.03031e-04 DD step 17291999 load imb.: force 21.2% Step Time Lambda 17292000 345840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09302e+03 1.23366e+04 4.80821e+01 7.07046e+01 -9.12054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49966e+04 -1.54258e+04 -1.26079e+05 3.12384e+04 -9.48409e+04 Temperature Pressure (bar) Constr. rmsd 2.98810e+02 -4.47560e+01 1.88850e-04 DD step 17292499 load imb.: force 19.4% Step Time Lambda 17292500 345850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17144e+03 1.21452e+04 3.17458e+01 6.71266e+01 -9.06729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50202e+04 -1.52819e+04 -1.25559e+05 3.14732e+04 -9.40862e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 2.13501e+01 1.94890e-04 DD step 17292999 load imb.: force 18.2% Step Time Lambda 17293000 345860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92560e+03 1.22160e+04 3.31957e+01 7.67473e+01 -9.05873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53925e+04 -1.52956e+04 -1.26024e+05 3.13679e+04 -9.46559e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 -5.60111e+01 1.87023e-04 DD step 17293499 load imb.: force 21.1% Step Time Lambda 17293500 345870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90078e+03 1.23937e+04 1.98645e+01 4.48853e+01 -9.12249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51601e+04 -1.53147e+04 -1.26340e+05 3.11749e+04 -9.51655e+04 Temperature Pressure (bar) Constr. rmsd 2.98203e+02 -1.07048e+02 2.01344e-04 DD step 17293999 load imb.: force 21.0% Step Time Lambda 17294000 345880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10876e+03 1.21200e+04 3.34620e+01 4.88484e+01 -9.08354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45246e+04 -1.53390e+04 -1.25388e+05 3.15418e+04 -9.38461e+04 Temperature Pressure (bar) Constr. rmsd 3.01712e+02 -4.10773e+00 1.89728e-04 DD step 17294499 load imb.: force 17.8% Step Time Lambda 17294500 345890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12261e+03 1.19786e+04 3.34114e+01 4.55150e+01 -9.14041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41056e+04 -1.51912e+04 -1.25521e+05 3.11632e+04 -9.43575e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 -5.86486e+01 1.85581e-04 DD step 17294999 load imb.: force 21.6% Step Time Lambda 17295000 345900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16031e+03 1.23761e+04 3.53501e+01 6.29367e+01 -9.11126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53154e+04 -1.53979e+04 -1.26191e+05 3.12071e+04 -9.49840e+04 Temperature Pressure (bar) Constr. rmsd 2.98511e+02 -2.43268e+01 1.86144e-04 DD step 17295499 load imb.: force 26.7% Step Time Lambda 17295500 345910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03435e+03 1.23738e+04 2.66903e+01 5.06385e+01 -9.10962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50333e+04 -1.52796e+04 -1.25924e+05 3.10170e+04 -9.49067e+04 Temperature Pressure (bar) Constr. rmsd 2.96692e+02 -5.10250e+01 1.87407e-04 DD step 17295999 load imb.: force 19.6% Step Time Lambda 17296000 345920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89522e+03 1.23947e+04 2.19628e+01 5.11522e+01 -9.13567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53669e+04 -1.52879e+04 -1.26648e+05 3.15873e+04 -9.50612e+04 Temperature Pressure (bar) Constr. rmsd 3.02148e+02 7.47736e+01 1.88538e-04 DD step 17296499 load imb.: force 18.8% Step Time Lambda 17296500 345930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04895e+03 1.22746e+04 2.80584e+01 4.71949e+01 -9.11691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.52590e+04 -1.25761e+05 3.15610e+04 -9.42001e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 1.01160e+02 1.97501e-04 DD step 17296999 load imb.: force 20.8% Step Time Lambda 17297000 345940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08631e+03 1.24580e+04 3.17864e+01 4.93055e+01 -9.10886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51298e+04 -1.54375e+04 -1.26030e+05 3.19940e+04 -9.40364e+04 Temperature Pressure (bar) Constr. rmsd 3.06039e+02 5.28608e+01 2.05568e-04 DD step 17297499 load imb.: force 19.3% Step Time Lambda 17297500 345950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21513e+03 1.23352e+04 2.78250e+01 6.66522e+01 -9.06993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51620e+04 -1.54438e+04 -1.25660e+05 3.13653e+04 -9.42950e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 2.43249e+01 2.09040e-04 DD step 17297999 load imb.: force 20.0% Step Time Lambda 17298000 345960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89269e+03 1.22598e+04 3.21924e+01 5.86896e+01 -9.06834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52563e+04 -1.53373e+04 -1.26034e+05 3.17017e+04 -9.43318e+04 Temperature Pressure (bar) Constr. rmsd 3.03243e+02 -5.50997e+01 2.00518e-04 DD step 17298499 load imb.: force 19.3% Step Time Lambda 17298500 345970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20664e+03 1.22681e+04 3.49412e+01 6.26288e+01 -9.11574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51835e+04 -1.53525e+04 -1.26121e+05 3.12116e+04 -9.49094e+04 Temperature Pressure (bar) Constr. rmsd 2.98554e+02 2.29818e+01 1.96610e-04 DD step 17298999 load imb.: force 23.4% Step Time Lambda 17299000 345980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97135e+03 1.22323e+04 2.58906e+01 4.50239e+01 -9.05844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50223e+04 -1.53344e+04 -1.25666e+05 3.11121e+04 -9.45543e+04 Temperature Pressure (bar) Constr. rmsd 2.97603e+02 7.13804e+01 2.03233e-04 DD step 17299499 load imb.: force 18.8% Step Time Lambda 17299500 345990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99684e+03 1.22063e+04 2.72069e+01 6.33204e+01 -9.13438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45360e+04 -1.52546e+04 -1.25841e+05 3.15527e+04 -9.42881e+04 Temperature Pressure (bar) Constr. rmsd 3.01817e+02 -1.51616e+01 1.92623e-04 DD step 17299999 load imb.: force 22.2% Step Time Lambda 17300000 346000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01758e+03 1.24486e+04 2.98757e+01 6.87674e+01 -9.16452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46120e+04 -1.52051e+04 -1.25897e+05 3.13022e+04 -9.45952e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 4.85047e+01 1.99360e-04 DD step 17300499 load imb.: force 18.7% Step Time Lambda 17300500 346010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99910e+03 1.24721e+04 1.75733e+01 6.69826e+01 -9.11787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58060e+04 -1.52544e+04 -1.26683e+05 3.12348e+04 -9.54486e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 1.36913e+02 1.90855e-04 DD step 17300999 load imb.: force 19.9% Step Time Lambda 17301000 346020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14736e+03 1.20652e+04 2.71908e+01 6.20042e+01 -9.12446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43937e+04 -1.52837e+04 -1.25620e+05 3.13204e+04 -9.42998e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 2.85976e+01 1.95189e-04 DD step 17301499 load imb.: force 18.5% Step Time Lambda 17301500 346030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14029e+03 1.23436e+04 2.75842e+01 6.05947e+01 -9.08087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46709e+04 -1.52647e+04 -1.25172e+05 3.13377e+04 -9.38345e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 -9.79974e+00 1.82888e-04 DD step 17301999 load imb.: force 23.2% Step Time Lambda 17302000 346040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05314e+03 1.23086e+04 5.11465e+01 9.21708e+01 -9.16636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49859e+04 -1.53059e+04 -1.26450e+05 3.14003e+04 -9.50500e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 -5.00241e+01 1.89516e-04 DD step 17302499 load imb.: force 18.6% Step Time Lambda 17302500 346050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03111e+03 1.22830e+04 4.08452e+01 7.23460e+01 -9.11274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50977e+04 -1.52460e+04 -1.26044e+05 3.13870e+04 -9.46569e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 1.63220e+01 1.96920e-04 DD step 17302999 load imb.: force 22.0% Step Time Lambda 17303000 346060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16727e+03 1.22813e+04 2.35764e+01 5.52442e+01 -9.14872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45301e+04 -1.53116e+04 -1.25802e+05 3.12618e+04 -9.45397e+04 Temperature Pressure (bar) Constr. rmsd 2.99034e+02 5.59673e+01 1.91980e-04 DD step 17303499 load imb.: force 19.3% Step Time Lambda 17303500 346070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92892e+03 1.23869e+04 3.93273e+01 9.14132e+01 -9.09007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44027e+04 -1.53560e+04 -1.25213e+05 3.10762e+04 -9.41367e+04 Temperature Pressure (bar) Constr. rmsd 2.97259e+02 -2.66706e+01 1.89662e-04 DD step 17303999 load imb.: force 17.4% Step Time Lambda 17304000 346080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17235e+03 1.23134e+04 2.59749e+01 4.93571e+01 -9.11806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46417e+04 -1.51698e+04 -1.25431e+05 3.13126e+04 -9.41183e+04 Temperature Pressure (bar) Constr. rmsd 2.99521e+02 -3.62854e+00 1.99509e-04 DD step 17304499 load imb.: force 19.5% Step Time Lambda 17304500 346090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04345e+03 1.22880e+04 2.60801e+01 5.07195e+01 -9.12311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47992e+04 -1.52892e+04 -1.25911e+05 3.13783e+04 -9.45330e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 -3.96955e+00 1.96786e-04 DD step 17304999 load imb.: force 22.1% Step Time Lambda 17305000 346100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86586e+03 1.21976e+04 2.31398e+01 4.56828e+01 -9.08599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43340e+04 -1.50405e+04 -1.25102e+05 3.13935e+04 -9.37086e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 -1.06959e+01 1.93601e-04 DD step 17305499 load imb.: force 18.9% Step Time Lambda 17305500 346110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12516e+03 1.22851e+04 4.33230e+01 7.86059e+01 -9.16984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43370e+04 -1.52380e+04 -1.25741e+05 3.11511e+04 -9.45900e+04 Temperature Pressure (bar) Constr. rmsd 2.97975e+02 -1.19858e+01 1.92589e-04 DD step 17305999 load imb.: force 18.8% Step Time Lambda 17306000 346120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31362e+03 1.21149e+04 1.93472e+01 4.75729e+01 -9.12189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49414e+04 -1.52660e+04 -1.25931e+05 3.11918e+04 -9.47390e+04 Temperature Pressure (bar) Constr. rmsd 2.98365e+02 1.69578e+01 1.93203e-04 DD step 17306499 load imb.: force 19.0% Step Time Lambda 17306500 346130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07094e+03 1.22272e+04 2.61944e+01 5.31840e+01 -9.07332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47192e+04 -1.53164e+04 -1.25391e+05 3.14624e+04 -9.39290e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 -1.08579e+01 1.94275e-04 DD step 17306999 load imb.: force 19.8% Step Time Lambda 17307000 346140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19095e+03 1.21143e+04 4.16908e+01 8.10337e+01 -9.13630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40249e+04 -1.51622e+04 -1.25122e+05 3.14613e+04 -9.36608e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 2.91028e+01 1.82283e-04 DD step 17307499 load imb.: force 21.7% Step Time Lambda 17307500 346150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19322e+03 1.21108e+04 3.92576e+01 4.85508e+01 -9.05621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50807e+04 -1.52487e+04 -1.25500e+05 3.12319e+04 -9.42678e+04 Temperature Pressure (bar) Constr. rmsd 2.98748e+02 1.40445e+02 2.05515e-04 DD step 17307999 load imb.: force 17.6% Step Time Lambda 17308000 346160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03874e+03 1.22635e+04 3.86133e+01 5.92902e+01 -9.08434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42811e+04 -1.52030e+04 -1.24927e+05 3.13970e+04 -9.35304e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 5.57445e+01 2.03871e-04 DD step 17308499 load imb.: force 18.2% Step Time Lambda 17308500 346170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99819e+03 1.24328e+04 2.33643e+01 6.73382e+01 -9.10809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49118e+04 -1.53838e+04 -1.25855e+05 3.15902e+04 -9.42647e+04 Temperature Pressure (bar) Constr. rmsd 3.02176e+02 1.30965e+02 1.91267e-04 DD step 17308999 load imb.: force 19.9% Step Time Lambda 17309000 346180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06455e+03 1.24776e+04 4.33991e+01 4.92857e+01 -9.10208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52435e+04 -1.53435e+04 -1.25973e+05 3.16789e+04 -9.42939e+04 Temperature Pressure (bar) Constr. rmsd 3.03024e+02 2.04564e+01 1.98356e-04 DD step 17309499 load imb.: force 19.4% Step Time Lambda 17309500 346190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10982e+03 1.21989e+04 1.97010e+01 6.31968e+01 -9.04826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49592e+04 -1.52474e+04 -1.25298e+05 3.12514e+04 -9.40461e+04 Temperature Pressure (bar) Constr. rmsd 2.98935e+02 3.70751e+00 2.00570e-04 DD step 17309999 load imb.: force 21.5% Step Time Lambda 17310000 346200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14523e+03 1.20827e+04 2.91584e+01 7.25535e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49787e+04 -1.52239e+04 -1.25978e+05 3.09608e+04 -9.50174e+04 Temperature Pressure (bar) Constr. rmsd 2.96155e+02 7.07602e+01 1.95578e-04 DD step 17310499 load imb.: force 18.3% Step Time Lambda 17310500 346210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17579e+03 1.20723e+04 2.88259e+01 6.33172e+01 -9.09497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43071e+04 -1.51731e+04 -1.25090e+05 3.13739e+04 -9.37158e+04 Temperature Pressure (bar) Constr. rmsd 3.00106e+02 -1.97787e+01 1.88010e-04 DD step 17310999 load imb.: force 18.7% Step Time Lambda 17311000 346220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06111e+03 1.23837e+04 3.12187e+01 5.74617e+01 -9.17038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52837e+04 -1.54167e+04 -1.26871e+05 3.14081e+04 -9.54627e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 -7.32625e+01 1.91372e-04 DD step 17311499 load imb.: force 18.0% Step Time Lambda 17311500 346230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14622e+03 1.22663e+04 3.07598e+01 7.39312e+01 -9.12209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46977e+04 -1.53063e+04 -1.25708e+05 3.12742e+04 -9.44335e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 4.85259e+01 1.93838e-04 DD step 17311999 load imb.: force 19.0% Step Time Lambda 17312000 346240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02573e+03 1.23343e+04 3.04208e+01 6.73668e+01 -9.05028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51405e+04 -1.54775e+04 -1.25663e+05 3.16081e+04 -9.40548e+04 Temperature Pressure (bar) Constr. rmsd 3.02347e+02 1.10367e+02 1.93679e-04 DD step 17312499 load imb.: force 19.1% Step Time Lambda 17312500 346250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12095e+03 1.22732e+04 3.31610e+01 6.15507e+01 -9.15396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43828e+04 -1.52533e+04 -1.25687e+05 3.17389e+04 -9.39479e+04 Temperature Pressure (bar) Constr. rmsd 3.03598e+02 -5.01619e+01 1.99122e-04 DD step 17312999 load imb.: force 21.3% Step Time Lambda 17313000 346260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98445e+03 1.23603e+04 2.83578e+01 7.76581e+01 -9.15055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52281e+04 -1.52997e+04 -1.26583e+05 3.12585e+04 -9.53242e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 -1.96274e+01 1.93771e-04 DD step 17313499 load imb.: force 21.3% Step Time Lambda 17313500 346270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08900e+03 1.24147e+04 3.83778e+01 7.02874e+01 -9.08831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59394e+04 -1.55106e+04 -1.26721e+05 3.12893e+04 -9.54314e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 2.91579e+01 1.89414e-04 DD step 17313999 load imb.: force 18.1% Step Time Lambda 17314000 346280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97568e+03 1.22971e+04 1.45669e+01 6.49549e+01 -9.16657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44688e+04 -1.52635e+04 -1.26046e+05 3.15065e+04 -9.45392e+04 Temperature Pressure (bar) Constr. rmsd 3.01375e+02 -4.22680e+01 1.98910e-04 DD step 17314499 load imb.: force 18.0% Step Time Lambda 17314500 346290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29645e+03 1.23365e+04 4.07210e+01 7.66110e+01 -9.12284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50873e+04 -1.53995e+04 -1.25965e+05 3.14205e+04 -9.45444e+04 Temperature Pressure (bar) Constr. rmsd 3.00552e+02 -3.17078e+01 1.81566e-04 DD step 17314999 load imb.: force 17.0% Step Time Lambda 17315000 346300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04978e+03 1.24370e+04 2.46271e+01 7.80775e+01 -9.11536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47220e+04 -1.52079e+04 -1.25494e+05 3.16403e+04 -9.38537e+04 Temperature Pressure (bar) Constr. rmsd 3.02655e+02 -7.35956e+01 2.05690e-04 DD step 17315499 load imb.: force 18.7% Step Time Lambda 17315500 346310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03466e+03 1.22858e+04 4.24079e+01 5.25906e+01 -9.12165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48375e+04 -1.51364e+04 -1.25775e+05 3.13612e+04 -9.44138e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 -4.75309e+01 1.87701e-04 DD step 17315999 load imb.: force 17.2% Step Time Lambda 17316000 346320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02043e+03 1.24178e+04 3.74736e+01 8.00688e+01 -9.07697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55276e+04 -1.53991e+04 -1.26141e+05 3.17408e+04 -9.43997e+04 Temperature Pressure (bar) Constr. rmsd 3.03616e+02 -6.27836e-01 2.04872e-04 DD step 17316499 load imb.: force 19.5% Step Time Lambda 17316500 346330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03042e+03 1.22158e+04 2.87964e+01 6.50917e+01 -9.12347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46665e+04 -1.52946e+04 -1.25856e+05 3.21348e+04 -9.37209e+04 Temperature Pressure (bar) Constr. rmsd 3.07385e+02 2.51892e+01 2.00703e-04 DD step 17316999 load imb.: force 24.6% Step Time Lambda 17317000 346340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99204e+03 1.20900e+04 3.18275e+01 6.51357e+01 -9.06633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47954e+04 -1.51646e+04 -1.25444e+05 3.14810e+04 -9.39632e+04 Temperature Pressure (bar) Constr. rmsd 3.01131e+02 1.58603e+01 1.87102e-04 DD step 17317499 load imb.: force 18.0% Step Time Lambda 17317500 346350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10206e+03 1.23452e+04 2.10476e+01 6.19983e+01 -9.15437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51224e+04 -1.53762e+04 -1.26512e+05 3.12800e+04 -9.52320e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 -3.46330e+00 2.05038e-04 DD step 17317999 load imb.: force 18.3% Step Time Lambda 17318000 346360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20559e+03 1.24246e+04 3.12546e+01 5.21754e+01 -9.03253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55382e+04 -1.53996e+04 -1.25549e+05 3.17147e+04 -9.38348e+04 Temperature Pressure (bar) Constr. rmsd 3.03366e+02 -2.21925e+01 2.15849e-04 DD step 17318499 load imb.: force 16.6% Step Time Lambda 17318500 346370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99468e+03 1.22829e+04 1.66012e+01 6.70650e+01 -9.10860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47519e+04 -1.52108e+04 -1.25687e+05 3.07811e+04 -9.49062e+04 Temperature Pressure (bar) Constr. rmsd 2.94437e+02 -6.18146e+01 1.88024e-04 DD step 17318999 load imb.: force 19.4% Step Time Lambda 17319000 346380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94579e+03 1.22177e+04 2.57710e+01 5.76286e+01 -9.10551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52699e+04 -1.50935e+04 -1.26172e+05 3.14514e+04 -9.47203e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 4.68392e+01 1.99039e-04 DD step 17319499 load imb.: force 18.0% Step Time Lambda 17319500 346390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20029e+03 1.21761e+04 2.81393e+01 6.96318e+01 -9.09334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53442e+04 -1.52591e+04 -1.26063e+05 3.16145e+04 -9.44481e+04 Temperature Pressure (bar) Constr. rmsd 3.02408e+02 9.09899e+01 1.97173e-04 DD step 17319999 load imb.: force 20.5% Step Time Lambda 17320000 346400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32211e+03 1.21176e+04 2.46407e+01 6.19946e+01 -9.12648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52348e+04 -1.53320e+04 -1.26305e+05 3.14892e+04 -9.48160e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 3.76490e+01 2.00502e-04 DD step 17320499 load imb.: force 16.3% Step Time Lambda 17320500 346410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16977e+03 1.23437e+04 3.24282e+01 7.24798e+01 -9.12018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45504e+04 -1.53897e+04 -1.25524e+05 3.13226e+04 -9.42010e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 -9.68892e+01 1.97041e-04 DD step 17320999 load imb.: force 19.1% Step Time Lambda 17321000 346420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19548e+03 1.23410e+04 2.27306e+01 6.40578e+01 -9.16980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41853e+04 -1.52589e+04 -1.25519e+05 3.13433e+04 -9.41755e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 5.65160e+01 2.02400e-04 DD step 17321499 load imb.: force 18.7% Step Time Lambda 17321500 346430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13809e+03 1.25118e+04 2.15308e+01 7.21234e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50613e+04 -1.54055e+04 -1.25981e+05 3.16161e+04 -9.43645e+04 Temperature Pressure (bar) Constr. rmsd 3.02423e+02 -8.71326e+01 1.99296e-04 DD step 17321999 load imb.: force 17.9% Step Time Lambda 17322000 346440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91706e+03 1.26692e+04 2.98162e+01 5.00541e+01 -9.06895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49134e+04 -1.52494e+04 -1.25186e+05 3.14107e+04 -9.37755e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 2.10524e+01 2.09435e-04 DD step 17322499 load imb.: force 21.1% Step Time Lambda 17322500 346450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90418e+03 1.21944e+04 2.68639e+01 5.23045e+01 -9.13167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47102e+04 -1.50773e+04 -1.25926e+05 3.16756e+04 -9.42507e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 -8.24224e+01 1.97376e-04 DD step 17322999 load imb.: force 19.0% Step Time Lambda 17323000 346460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21195e+03 1.24606e+04 4.02875e+01 6.60281e+01 -9.11995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46797e+04 -1.53073e+04 -1.25408e+05 3.17894e+04 -9.36182e+04 Temperature Pressure (bar) Constr. rmsd 3.04081e+02 6.00671e+00 1.99115e-04 DD step 17323499 load imb.: force 18.7% Step Time Lambda 17323500 346470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18274e+03 1.22209e+04 3.38616e+01 5.53675e+01 -9.08255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49562e+04 -1.54002e+04 -1.25689e+05 3.13799e+04 -9.43091e+04 Temperature Pressure (bar) Constr. rmsd 3.00164e+02 -2.79521e+00 2.09863e-04 DD step 17323999 load imb.: force 19.9% Step Time Lambda 17324000 346480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10716e+03 1.21138e+04 1.86070e+01 6.47166e+01 -9.08705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44988e+04 -1.51948e+04 -1.25260e+05 3.14755e+04 -9.37842e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 -2.11926e+01 2.04195e-04 DD step 17324499 load imb.: force 19.3% Step Time Lambda 17324500 346490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97519e+03 1.21440e+04 3.81057e+01 7.29627e+01 -9.13679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44718e+04 -1.51521e+04 -1.25762e+05 3.09763e+04 -9.47853e+04 Temperature Pressure (bar) Constr. rmsd 2.96304e+02 -5.60393e+01 1.93737e-04 DD step 17324999 load imb.: force 22.1% Step Time Lambda 17325000 346500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05521e+03 1.23670e+04 3.43613e+01 7.50114e+01 -9.14920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44031e+04 -1.51649e+04 -1.25528e+05 3.14451e+04 -9.40834e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 9.69504e+01 1.97861e-04 DD step 17325499 load imb.: force 20.9% Step Time Lambda 17325500 346510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16173e+03 1.22062e+04 5.29249e+01 4.82591e+01 -9.17820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45405e+04 -1.52450e+04 -1.26098e+05 3.15908e+04 -9.45076e+04 Temperature Pressure (bar) Constr. rmsd 3.02181e+02 -2.60599e+01 2.07398e-04 DD step 17325999 load imb.: force 17.8% Step Time Lambda 17326000 346520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98048e+03 1.22112e+04 2.37397e+01 6.49753e+01 -9.09191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47698e+04 -1.52672e+04 -1.25676e+05 3.11304e+04 -9.45453e+04 Temperature Pressure (bar) Constr. rmsd 2.97778e+02 -9.71370e+01 1.88932e-04 DD step 17326499 load imb.: force 20.5% Step Time Lambda 17326500 346530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87803e+03 1.22724e+04 2.78596e+01 6.36278e+01 -9.09126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49700e+04 -1.51610e+04 -1.25802e+05 3.14601e+04 -9.43416e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 8.58041e+01 2.04075e-04 DD step 17326999 load imb.: force 22.8% Step Time Lambda 17327000 346540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93183e+03 1.21166e+04 3.32609e+01 6.92082e+01 -9.09175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45345e+04 -1.51513e+04 -1.25452e+05 3.19038e+04 -9.35486e+04 Temperature Pressure (bar) Constr. rmsd 3.05175e+02 -7.27572e+01 1.95229e-04 DD step 17327499 load imb.: force 20.0% Step Time Lambda 17327500 346550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84668e+03 1.23116e+04 3.45477e+01 7.02615e+01 -9.11074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48071e+04 -1.51956e+04 -1.25847e+05 3.16587e+04 -9.41883e+04 Temperature Pressure (bar) Constr. rmsd 3.02831e+02 5.08362e+01 1.90340e-04 DD step 17327999 load imb.: force 19.0% Step Time Lambda 17328000 346560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14489e+03 1.22627e+04 2.88200e+01 5.69969e+01 -9.14573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45930e+04 -1.53179e+04 -1.25875e+05 3.10958e+04 -9.47790e+04 Temperature Pressure (bar) Constr. rmsd 2.97446e+02 -5.55240e+01 1.95301e-04 DD step 17328499 load imb.: force 17.7% Step Time Lambda 17328500 346570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05045e+03 1.25417e+04 3.46196e+01 4.99756e+01 -9.08114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50511e+04 -1.55235e+04 -1.25709e+05 3.15061e+04 -9.42031e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 -6.00457e+01 1.95237e-04 DD step 17328999 load imb.: force 20.2% Step Time Lambda 17329000 346580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16842e+03 1.23267e+04 3.19830e+01 4.25625e+01 -9.15153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46276e+04 -1.52982e+04 -1.25871e+05 3.14329e+04 -9.44385e+04 Temperature Pressure (bar) Constr. rmsd 3.00671e+02 -6.12320e+01 1.87138e-04 DD step 17329499 load imb.: force 19.3% Step Time Lambda 17329500 346590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17619e+03 1.24703e+04 4.05862e+01 4.17634e+01 -9.10188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53918e+04 -1.53904e+04 -1.26072e+05 3.11981e+04 -9.48739e+04 Temperature Pressure (bar) Constr. rmsd 2.98425e+02 -8.79967e+01 2.05338e-04 DD step 17329999 load imb.: force 21.6% Step Time Lambda 17330000 346600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03845e+03 1.22804e+04 4.25272e+01 5.45895e+01 -9.11410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50619e+04 -1.53695e+04 -1.26156e+05 3.14285e+04 -9.47280e+04 Temperature Pressure (bar) Constr. rmsd 3.00629e+02 -1.26619e+01 1.90873e-04 DD step 17330499 load imb.: force 21.5% Step Time Lambda 17330500 346610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17782e+03 1.22030e+04 3.44283e+01 7.32847e+01 -9.12479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49281e+04 -1.52017e+04 -1.25889e+05 3.16353e+04 -9.42539e+04 Temperature Pressure (bar) Constr. rmsd 3.02607e+02 3.15396e+01 1.97901e-04 DD step 17330999 load imb.: force 18.5% Step Time Lambda 17331000 346620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00916e+03 1.22447e+04 4.03789e+01 8.70723e+01 -9.15128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42171e+04 -1.52274e+04 -1.25576e+05 3.16987e+04 -9.38773e+04 Temperature Pressure (bar) Constr. rmsd 3.03213e+02 -2.15847e+01 1.90328e-04 DD step 17331499 load imb.: force 18.8% Step Time Lambda 17331500 346630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18127e+03 1.22020e+04 2.92352e+01 5.56879e+01 -9.11959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44737e+04 -1.52850e+04 -1.25486e+05 3.09586e+04 -9.45278e+04 Temperature Pressure (bar) Constr. rmsd 2.96134e+02 -4.26595e+01 1.87887e-04 DD step 17331999 load imb.: force 22.4% Step Time Lambda 17332000 346640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23091e+03 1.20794e+04 3.63295e+01 5.93303e+01 -9.09604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43356e+04 -1.52141e+04 -1.25104e+05 3.10050e+04 -9.40990e+04 Temperature Pressure (bar) Constr. rmsd 2.96578e+02 4.95736e+01 1.97212e-04 DD step 17332499 load imb.: force 18.7% Step Time Lambda 17332500 346650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07448e+03 1.24458e+04 4.71624e+01 3.95012e+01 -9.14586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51492e+04 -1.53179e+04 -1.26319e+05 3.13998e+04 -9.49189e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 -3.64555e+01 1.99688e-04 DD step 17332999 load imb.: force 21.2% Step Time Lambda 17333000 346660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94788e+03 1.22389e+04 3.22159e+01 7.46182e+01 -9.05931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43667e+04 -1.52151e+04 -1.24881e+05 3.13411e+04 -9.35402e+04 Temperature Pressure (bar) Constr. rmsd 2.99793e+02 -8.39941e+01 1.94843e-04 DD step 17333499 load imb.: force 18.2% Step Time Lambda 17333500 346670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07714e+03 1.24100e+04 4.05363e+01 7.48704e+01 -9.09520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52378e+04 -1.52435e+04 -1.25831e+05 3.12687e+04 -9.45621e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 7.33107e+01 2.01068e-04 DD step 17333999 load imb.: force 21.0% Step Time Lambda 17334000 346680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94700e+03 1.22809e+04 3.01087e+01 5.79710e+01 -9.12105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47290e+04 -1.50766e+04 -1.25700e+05 3.15941e+04 -9.41060e+04 Temperature Pressure (bar) Constr. rmsd 3.02213e+02 -4.48753e+00 2.02829e-04 DD step 17334499 load imb.: force 21.5% Step Time Lambda 17334500 346690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10753e+03 1.24986e+04 3.07450e+01 4.55386e+01 -9.13592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51754e+04 -1.54051e+04 -1.26257e+05 3.15288e+04 -9.47285e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 -3.64263e+00 1.97536e-04 DD step 17334999 load imb.: force 19.5% Step Time Lambda 17335000 346700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07165e+03 1.24969e+04 2.58752e+01 4.81568e+01 -9.13636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52086e+04 -1.52750e+04 -1.26205e+05 3.14130e+04 -9.47916e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 -1.22026e+02 1.85243e-04 DD step 17335499 load imb.: force 18.6% Step Time Lambda 17335500 346710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96621e+03 1.21283e+04 3.23682e+01 5.98228e+01 -9.09376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50379e+04 -1.51672e+04 -1.25956e+05 3.12168e+04 -9.47392e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 5.04706e+01 1.92016e-04 DD step 17335999 load imb.: force 17.4% Step Time Lambda 17336000 346720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13070e+03 1.23230e+04 2.77578e+01 5.49904e+01 -9.15065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50024e+04 -1.52921e+04 -1.26265e+05 3.12802e+04 -9.49845e+04 Temperature Pressure (bar) Constr. rmsd 2.99210e+02 -8.79722e+01 2.04461e-04 DD step 17336499 load imb.: force 20.4% Step Time Lambda 17336500 346730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86826e+03 1.22772e+04 1.78961e+01 5.92076e+01 -9.11692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44375e+04 -1.51727e+04 -1.25557e+05 3.12824e+04 -9.42744e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 -3.31125e+01 1.97178e-04 DD step 17336999 load imb.: force 19.1% Step Time Lambda 17337000 346740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08760e+03 1.23779e+04 2.44130e+01 4.05915e+01 -9.08344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51032e+04 -1.52945e+04 -1.25702e+05 3.12184e+04 -9.44831e+04 Temperature Pressure (bar) Constr. rmsd 2.98619e+02 3.86819e+01 1.96995e-04 DD step 17337499 load imb.: force 18.0% Step Time Lambda 17337500 346750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02926e+03 1.22274e+04 3.29381e+01 8.64816e+01 -9.09814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50356e+04 -1.51902e+04 -1.25831e+05 3.13315e+04 -9.44996e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 -8.50765e+01 1.90929e-04 DD step 17337999 load imb.: force 19.8% Step Time Lambda 17338000 346760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85890e+03 1.24461e+04 3.37575e+01 6.52081e+01 -9.15928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48463e+04 -1.52870e+04 -1.26322e+05 3.16576e+04 -9.46646e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 -1.03339e+02 1.98057e-04 DD step 17338499 load imb.: force 16.2% Step Time Lambda 17338500 346770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02921e+03 1.22839e+04 5.00281e+01 5.99832e+01 -9.09614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48872e+04 -1.52487e+04 -1.25674e+05 3.16969e+04 -9.39774e+04 Temperature Pressure (bar) Constr. rmsd 3.03196e+02 9.02683e+01 1.91041e-04 DD step 17338999 load imb.: force 18.2% Step Time Lambda 17339000 346780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93711e+03 1.22817e+04 3.05655e+01 5.54932e+01 -9.08236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50069e+04 -1.53080e+04 -1.25834e+05 3.14551e+04 -9.43784e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 1.07537e+01 2.08980e-04 DD step 17339499 load imb.: force 18.2% Step Time Lambda 17339500 346790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05402e+03 1.25513e+04 2.15463e+01 6.01751e+01 -9.09433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53198e+04 -1.52486e+04 -1.25825e+05 3.09874e+04 -9.48374e+04 Temperature Pressure (bar) Constr. rmsd 2.96409e+02 -5.59665e+01 1.95368e-04 DD step 17339999 load imb.: force 17.8% Step Time Lambda 17340000 346800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22933e+03 1.22803e+04 2.95489e+01 7.66913e+01 -9.11566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49305e+04 -1.53012e+04 -1.25772e+05 3.14645e+04 -9.43079e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 -4.91701e+01 1.92943e-04 DD step 17340499 load imb.: force 20.3% Step Time Lambda 17340500 346810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36421e+03 1.22880e+04 3.92263e+01 5.32952e+01 -9.09137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43109e+04 -1.54080e+04 -1.24888e+05 3.22268e+04 -9.26611e+04 Temperature Pressure (bar) Constr. rmsd 3.08265e+02 -1.51760e+01 1.94125e-04 DD step 17340999 load imb.: force 23.5% Step Time Lambda 17341000 346820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12620e+03 1.22361e+04 3.67080e+01 4.99099e+01 -9.11073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45622e+04 -1.52817e+04 -1.25502e+05 3.15894e+04 -9.39130e+04 Temperature Pressure (bar) Constr. rmsd 3.02168e+02 -3.54744e+01 1.92966e-04 DD step 17341499 load imb.: force 22.1% Step Time Lambda 17341500 346830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09682e+03 1.22289e+04 3.53880e+01 8.32188e+01 -9.12584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47840e+04 -1.51834e+04 -1.25781e+05 3.14457e+04 -9.43357e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 -4.59413e+01 1.98949e-04 DD step 17341999 load imb.: force 17.6% Step Time Lambda 17342000 346840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01460e+03 1.22504e+04 2.84124e+01 7.96304e+01 -9.07275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50224e+04 -1.52087e+04 -1.25586e+05 3.13430e+04 -9.42425e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 3.62109e+01 2.02139e-04 DD step 17342499 load imb.: force 18.1% Step Time Lambda 17342500 346850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96333e+03 1.22696e+04 2.34927e+01 7.00343e+01 -9.13845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49053e+04 -1.52450e+04 -1.26208e+05 3.13217e+04 -9.48867e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 -4.04819e+00 1.95236e-04 DD step 17342999 load imb.: force 19.8% Step Time Lambda 17343000 346860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12175e+03 1.21708e+04 2.32730e+01 6.13090e+01 -9.07092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49310e+04 -1.53830e+04 -1.25646e+05 3.19069e+04 -9.37391e+04 Temperature Pressure (bar) Constr. rmsd 3.05205e+02 5.22899e+01 1.97837e-04 DD step 17343499 load imb.: force 21.1% Step Time Lambda 17343500 346870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02964e+03 1.23890e+04 2.83685e+01 5.08017e+01 -9.12255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51496e+04 -1.53327e+04 -1.26210e+05 3.12842e+04 -9.49259e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 -2.30955e+01 1.82339e-04 DD step 17343999 load imb.: force 18.8% Step Time Lambda 17344000 346880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92934e+03 1.21857e+04 1.87932e+01 6.06264e+01 -9.07915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43544e+04 -1.50691e+04 -1.25021e+05 3.11791e+04 -9.38415e+04 Temperature Pressure (bar) Constr. rmsd 2.98243e+02 -8.60472e+01 2.03476e-04 DD step 17344499 load imb.: force 21.0% Step Time Lambda 17344500 346890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94939e+03 1.21225e+04 3.71572e+01 5.15591e+01 -9.11396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46286e+04 -1.51709e+04 -1.25778e+05 3.11812e+04 -9.45972e+04 Temperature Pressure (bar) Constr. rmsd 2.98263e+02 1.10350e+02 2.04046e-04 DD step 17344999 load imb.: force 19.0% Step Time Lambda 17345000 346900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03838e+03 1.22196e+04 3.08883e+01 6.81610e+01 -9.08176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45125e+04 -1.51800e+04 -1.25153e+05 3.19842e+04 -9.31688e+04 Temperature Pressure (bar) Constr. rmsd 3.05945e+02 -1.73609e+01 2.08275e-04 DD step 17345499 load imb.: force 18.4% Step Time Lambda 17345500 346910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98976e+03 1.23407e+04 2.09056e+01 4.98701e+01 -9.03435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49982e+04 -1.52797e+04 -1.25220e+05 3.16532e+04 -9.35670e+04 Temperature Pressure (bar) Constr. rmsd 3.02778e+02 9.50457e+01 2.03292e-04 DD step 17345999 load imb.: force 21.0% Step Time Lambda 17346000 346920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01051e+03 1.21243e+04 2.35076e+01 5.82336e+01 -9.09465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45234e+04 -1.52212e+04 -1.25475e+05 3.18476e+04 -9.36269e+04 Temperature Pressure (bar) Constr. rmsd 3.04638e+02 -2.13509e+01 2.02459e-04 DD step 17346499 load imb.: force 19.1% Step Time Lambda 17346500 346930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95945e+03 1.21496e+04 2.61364e+01 5.91024e+01 -9.09010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49234e+04 -1.52287e+04 -1.25859e+05 3.14151e+04 -9.44437e+04 Temperature Pressure (bar) Constr. rmsd 3.00500e+02 -1.52751e+01 1.94384e-04 DD step 17346999 load imb.: force 18.2% Step Time Lambda 17347000 346940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98487e+03 1.20915e+04 4.88073e+01 7.20612e+01 -9.13862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48772e+04 -1.51542e+04 -1.26220e+05 3.14278e+04 -9.47926e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 4.53366e+01 2.05659e-04 DD step 17347499 load imb.: force 17.9% Step Time Lambda 17347500 346950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07095e+03 1.23980e+04 3.29846e+01 3.36490e+01 -9.09168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50943e+04 -1.53364e+04 -1.25812e+05 3.13838e+04 -9.44281e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 -6.63446e+01 1.94005e-04 DD step 17347999 load imb.: force 19.2% Step Time Lambda 17348000 346960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01413e+03 1.22056e+04 3.48531e+01 5.19662e+01 -9.09522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41653e+04 -1.52559e+04 -1.25067e+05 3.18198e+04 -9.32471e+04 Temperature Pressure (bar) Constr. rmsd 3.04372e+02 -2.90069e+01 2.12677e-04 DD step 17348499 load imb.: force 19.9% Step Time Lambda 17348500 346970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11728e+03 1.21794e+04 5.18874e+01 6.25189e+01 -9.11629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42383e+04 -1.52687e+04 -1.25259e+05 3.13763e+04 -9.38826e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 -7.68057e+01 1.91136e-04 DD step 17348999 load imb.: force 20.4% Step Time Lambda 17349000 346980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94968e+03 1.22339e+04 3.78450e+01 7.80027e+01 -9.14702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47126e+04 -1.50997e+04 -1.25983e+05 3.18933e+04 -9.40898e+04 Temperature Pressure (bar) Constr. rmsd 3.05075e+02 2.24336e+01 1.93073e-04 DD step 17349499 load imb.: force 19.2% Step Time Lambda 17349500 346990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97294e+03 1.23177e+04 4.12890e+01 5.36308e+01 -9.11471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46502e+04 -1.52283e+04 -1.25640e+05 3.10680e+04 -9.45722e+04 Temperature Pressure (bar) Constr. rmsd 2.97180e+02 1.52935e+01 1.96695e-04 DD step 17349999 load imb.: force 18.0% Step Time Lambda 17350000 347000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08021e+03 1.22865e+04 3.67664e+01 7.19532e+01 -9.12267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53154e+04 -1.53365e+04 -1.26403e+05 3.13484e+04 -9.50548e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 3.18412e+01 2.02184e-04 DD step 17350499 load imb.: force 19.5% Step Time Lambda 17350500 347010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09319e+03 1.22544e+04 3.64912e+01 6.27728e+01 -9.13527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52117e+04 -1.54041e+04 -1.26522e+05 3.18122e+04 -9.47094e+04 Temperature Pressure (bar) Constr. rmsd 3.04299e+02 6.40724e+01 1.98806e-04 DD step 17350999 load imb.: force 18.8% Step Time Lambda 17351000 347020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15599e+03 1.21491e+04 2.96930e+01 5.06584e+01 -9.13215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50295e+04 -1.52514e+04 -1.26217e+05 3.10253e+04 -9.51916e+04 Temperature Pressure (bar) Constr. rmsd 2.96772e+02 1.37980e+01 1.90541e-04 DD step 17351499 load imb.: force 21.3% Step Time Lambda 17351500 347030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00716e+03 1.25086e+04 3.90960e+01 3.81865e+01 -9.09120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51273e+04 -1.54163e+04 -1.25863e+05 3.14120e+04 -9.44506e+04 Temperature Pressure (bar) Constr. rmsd 3.00471e+02 -2.24295e+01 1.92549e-04 DD step 17351999 load imb.: force 22.5% Step Time Lambda 17352000 347040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17113e+03 1.21646e+04 4.06641e+01 6.43584e+01 -9.14668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48471e+04 -1.53061e+04 -1.26179e+05 3.12278e+04 -9.49514e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 -2.63274e+01 1.93520e-04 DD step 17352499 load imb.: force 19.9% Step Time Lambda 17352500 347050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05994e+03 1.23127e+04 4.78409e+01 5.14297e+01 -9.13111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49230e+04 -1.52840e+04 -1.26046e+05 3.12418e+04 -9.48044e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 5.69511e+00 1.85233e-04 DD step 17352999 load imb.: force 19.6% Step Time Lambda 17353000 347060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08684e+03 1.24900e+04 3.12114e+01 5.08870e+01 -9.11831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49498e+04 -1.54354e+04 -1.25909e+05 3.15679e+04 -9.43415e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 -3.12904e+01 1.97083e-04 DD step 17353499 load imb.: force 19.2% Step Time Lambda 17353500 347070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18167e+03 1.21849e+04 2.62103e+01 6.26965e+01 -9.14098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49258e+04 -1.52993e+04 -1.26179e+05 3.13348e+04 -9.48445e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 3.12656e+01 2.05556e-04 DD step 17353999 load imb.: force 16.4% Step Time Lambda 17354000 347080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13156e+03 1.22264e+04 4.67925e+01 4.62860e+01 -9.12665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45567e+04 -1.53594e+04 -1.25732e+05 3.15986e+04 -9.41330e+04 Temperature Pressure (bar) Constr. rmsd 3.02256e+02 7.31773e+01 2.01729e-04 DD step 17354499 load imb.: force 19.7% Step Time Lambda 17354500 347090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88201e+03 1.22128e+04 2.58075e+01 5.03190e+01 -9.11410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53302e+04 -1.51153e+04 -1.26416e+05 3.13864e+04 -9.50291e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 7.70734e-01 1.95289e-04 DD step 17354999 load imb.: force 20.0% Step Time Lambda 17355000 347100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02653e+03 1.24090e+04 3.45633e+01 4.83417e+01 -9.10224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.53375e+04 -1.25655e+05 3.09621e+04 -9.46925e+04 Temperature Pressure (bar) Constr. rmsd 2.96168e+02 4.94686e+01 2.01125e-04 DD step 17355499 load imb.: force 18.5% Step Time Lambda 17355500 347110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14179e+03 1.24201e+04 2.53531e+01 5.92157e+01 -9.13960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50528e+04 -1.54004e+04 -1.26203e+05 3.17713e+04 -9.44314e+04 Temperature Pressure (bar) Constr. rmsd 3.03908e+02 -2.33977e+00 2.09605e-04 DD step 17355999 load imb.: force 19.8% Step Time Lambda 17356000 347120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16630e+03 1.22988e+04 4.04998e+01 4.03442e+01 -9.07285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50172e+04 -1.53508e+04 -1.25551e+05 3.11547e+04 -9.43959e+04 Temperature Pressure (bar) Constr. rmsd 2.98010e+02 2.65477e+01 2.04775e-04 DD step 17356499 load imb.: force 23.6% Step Time Lambda 17356500 347130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00030e+03 1.23985e+04 2.58992e+01 5.24580e+01 -9.05326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53149e+04 -1.54219e+04 -1.25792e+05 3.15232e+04 -9.42691e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 -1.40533e+01 1.98162e-04 DD step 17356999 load imb.: force 21.6% Step Time Lambda 17357000 347140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20787e+03 1.23309e+04 3.03527e+01 7.33173e+01 -9.10768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50790e+04 -1.54760e+04 -1.25989e+05 3.13967e+04 -9.45927e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 2.09750e+01 2.02206e-04 DD step 17357499 load imb.: force 18.3% Step Time Lambda 17357500 347150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92299e+03 1.23460e+04 3.95432e+01 5.52775e+01 -9.04651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49693e+04 -1.52958e+04 -1.25366e+05 3.14002e+04 -9.39661e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 2.12773e+01 1.95480e-04 DD step 17357999 load imb.: force 21.4% Step Time Lambda 17358000 347160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18391e+03 1.21823e+04 2.63934e+01 5.42959e+01 -9.10212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47986e+04 -1.52479e+04 -1.25621e+05 3.14424e+04 -9.41783e+04 Temperature Pressure (bar) Constr. rmsd 3.00762e+02 -8.91322e+00 1.95797e-04 DD step 17358499 load imb.: force 18.1% Step Time Lambda 17358500 347170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19947e+03 1.22042e+04 2.40485e+01 5.56944e+01 -9.10287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49061e+04 -1.54419e+04 -1.25893e+05 3.10509e+04 -9.48423e+04 Temperature Pressure (bar) Constr. rmsd 2.97017e+02 -2.94164e+01 1.78596e-04 DD step 17358999 load imb.: force 20.6% Step Time Lambda 17359000 347180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99157e+03 1.23318e+04 4.15517e+01 5.11646e+01 -9.16370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48854e+04 -1.52000e+04 -1.26306e+05 3.14657e+04 -9.48406e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 -4.45274e+00 1.92569e-04 DD step 17359499 load imb.: force 19.3% Step Time Lambda 17359500 347190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15730e+03 1.21218e+04 2.28836e+01 7.04275e+01 -9.15156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44570e+04 -1.52094e+04 -1.25810e+05 3.16448e+04 -9.41648e+04 Temperature Pressure (bar) Constr. rmsd 3.02698e+02 -3.06413e+01 1.89839e-04 DD step 17359999 load imb.: force 20.1% Step Time Lambda 17360000 347200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28312e+03 1.22457e+04 1.85030e+01 5.20139e+01 -9.14798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48278e+04 -1.54387e+04 -1.26147e+05 3.13611e+04 -9.47858e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 -9.29053e+00 2.03220e-04 DD step 17360499 load imb.: force 23.5% Step Time Lambda 17360500 347210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26757e+03 1.20527e+04 1.50818e+01 6.39313e+01 -9.10872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49635e+04 -1.53397e+04 -1.25991e+05 3.14875e+04 -9.45037e+04 Temperature Pressure (bar) Constr. rmsd 3.01193e+02 8.62923e+01 1.95662e-04 DD step 17360999 load imb.: force 19.1% Step Time Lambda 17361000 347220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16287e+03 1.22752e+04 3.11191e+01 4.70032e+01 -9.06401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48451e+04 -1.53780e+04 -1.25347e+05 3.16863e+04 -9.36607e+04 Temperature Pressure (bar) Constr. rmsd 3.03095e+02 -2.37351e+01 1.97774e-04 DD step 17361499 load imb.: force 18.9% Step Time Lambda 17361500 347230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03444e+03 1.21373e+04 3.08727e+01 6.14748e+01 -9.15723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46905e+04 -1.51877e+04 -1.26186e+05 3.11296e+04 -9.50569e+04 Temperature Pressure (bar) Constr. rmsd 2.97770e+02 4.03841e+01 1.94634e-04 DD step 17361999 load imb.: force 18.6% Step Time Lambda 17362000 347240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09248e+03 1.24777e+04 1.95562e+01 7.35673e+01 -9.11085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52350e+04 -1.54576e+04 -1.26138e+05 3.09964e+04 -9.51414e+04 Temperature Pressure (bar) Constr. rmsd 2.96496e+02 -8.80869e+01 1.98128e-04 DD step 17362499 load imb.: force 22.7% Step Time Lambda 17362500 347250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24242e+03 1.21815e+04 2.48324e+01 7.37393e+01 -9.10573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51200e+04 -1.52777e+04 -1.25932e+05 3.18016e+04 -9.41309e+04 Temperature Pressure (bar) Constr. rmsd 3.04198e+02 -1.60565e+01 2.06181e-04 DD step 17362999 load imb.: force 17.6% Step Time Lambda 17363000 347260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05749e+03 1.21580e+04 2.93416e+01 5.23276e+01 -9.08007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56152e+04 -1.52020e+04 -1.26321e+05 3.14762e+04 -9.48445e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 8.16673e+01 1.94148e-04 DD step 17363499 load imb.: force 19.2% Step Time Lambda 17363500 347270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06162e+03 1.22820e+04 3.14845e+01 5.51194e+01 -9.09601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46217e+04 -1.52604e+04 -1.25412e+05 3.14296e+04 -9.39824e+04 Temperature Pressure (bar) Constr. rmsd 3.00639e+02 5.37165e+00 2.02760e-04 DD step 17363999 load imb.: force 21.6% Step Time Lambda 17364000 347280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03964e+03 1.23167e+04 2.32853e+01 7.92585e+01 -9.12148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50564e+04 -1.53850e+04 -1.26197e+05 3.19632e+04 -9.42341e+04 Temperature Pressure (bar) Constr. rmsd 3.05744e+02 -5.46677e+01 1.98084e-04 DD step 17364499 load imb.: force 22.3% Step Time Lambda 17364500 347290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01380e+03 1.23589e+04 2.81126e+01 7.13990e+01 -9.08634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56116e+04 -1.53749e+04 -1.26378e+05 3.18528e+04 -9.45250e+04 Temperature Pressure (bar) Constr. rmsd 3.04688e+02 8.53690e+01 2.04229e-04 DD step 17364999 load imb.: force 18.5% Step Time Lambda 17365000 347300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07907e+03 1.22716e+04 3.86277e+01 5.30768e+01 -9.16788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.53283e+04 -1.26378e+05 3.13567e+04 -9.50211e+04 Temperature Pressure (bar) Constr. rmsd 2.99942e+02 -5.70344e+01 1.99955e-04 DD step 17365499 load imb.: force 21.5% Step Time Lambda 17365500 347310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23790e+03 1.23809e+04 3.24160e+01 4.30671e+01 -9.08135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56249e+04 -1.55639e+04 -1.26308e+05 3.07218e+04 -9.55862e+04 Temperature Pressure (bar) Constr. rmsd 2.93869e+02 2.57545e+01 1.99597e-04 DD step 17365999 load imb.: force 17.4% Step Time Lambda 17366000 347320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99432e+03 1.20804e+04 3.40667e+01 4.89262e+01 -9.08947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48003e+04 -1.52683e+04 -1.25806e+05 3.10964e+04 -9.47093e+04 Temperature Pressure (bar) Constr. rmsd 2.97452e+02 5.61689e+01 2.01033e-04 DD step 17366499 load imb.: force 20.4% Step Time Lambda 17366500 347330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17994e+03 1.20278e+04 2.20520e+01 4.82977e+01 -9.09295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43440e+04 -1.52590e+04 -1.25254e+05 3.16819e+04 -9.35725e+04 Temperature Pressure (bar) Constr. rmsd 3.03053e+02 -7.25051e+00 2.02005e-04 DD step 17366999 load imb.: force 21.1% Step Time Lambda 17367000 347340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19003e+03 1.23013e+04 3.83298e+01 4.69766e+01 -9.10264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44279e+04 -1.53564e+04 -1.25234e+05 3.16656e+04 -9.35684e+04 Temperature Pressure (bar) Constr. rmsd 3.02897e+02 -1.07127e+02 1.98981e-04 DD step 17367499 load imb.: force 17.5% Step Time Lambda 17367500 347350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04979e+03 1.21171e+04 3.47967e+01 7.35254e+01 -9.12184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47828e+04 -1.51652e+04 -1.25891e+05 3.19340e+04 -9.39572e+04 Temperature Pressure (bar) Constr. rmsd 3.05464e+02 1.19272e+02 1.94898e-04 DD step 17367999 load imb.: force 21.4% Step Time Lambda 17368000 347360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05036e+03 1.22088e+04 4.05504e+01 4.79456e+01 -9.09229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41950e+04 -1.51711e+04 -1.24941e+05 3.10659e+04 -9.38755e+04 Temperature Pressure (bar) Constr. rmsd 2.97160e+02 3.81934e+00 1.93317e-04 DD step 17368499 load imb.: force 18.4% Step Time Lambda 17368500 347370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22861e+03 1.22566e+04 3.50524e+01 5.43412e+01 -9.05416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53842e+04 -1.52881e+04 -1.25639e+05 3.13887e+04 -9.42506e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 7.31971e+01 1.97030e-04 DD step 17368999 load imb.: force 21.0% Step Time Lambda 17369000 347380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05673e+03 1.21085e+04 1.57470e+01 5.32173e+01 -9.06970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46311e+04 -1.51501e+04 -1.25244e+05 3.09368e+04 -9.43073e+04 Temperature Pressure (bar) Constr. rmsd 2.95925e+02 4.94678e+01 1.97739e-04 DD step 17369499 load imb.: force 20.0% Step Time Lambda 17369500 347390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93408e+03 1.21912e+04 2.58613e+01 5.17145e+01 -9.12359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50906e+04 -1.50558e+04 -1.26180e+05 3.14104e+04 -9.47692e+04 Temperature Pressure (bar) Constr. rmsd 3.00456e+02 -3.29261e+01 2.01130e-04 DD step 17369999 load imb.: force 17.7% Step Time Lambda 17370000 347400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22247e+03 1.20724e+04 3.46945e+01 6.62545e+01 -9.13782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43848e+04 -1.52068e+04 -1.25574e+05 3.14291e+04 -9.41449e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 4.91981e+00 1.94174e-04 DD step 17370499 load imb.: force 18.2% Step Time Lambda 17370500 347410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33581e+03 1.22556e+04 3.11046e+01 6.31524e+01 -9.11187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44809e+04 -1.52518e+04 -1.25166e+05 3.13845e+04 -9.37811e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 5.16563e+01 1.96907e-04 DD step 17370999 load imb.: force 19.2% Step Time Lambda 17371000 347420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19063e+03 1.21433e+04 2.38848e+01 5.29033e+01 -9.08397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44016e+04 -1.52830e+04 -1.25114e+05 3.14262e+04 -9.36875e+04 Temperature Pressure (bar) Constr. rmsd 3.00607e+02 -1.22052e+01 1.98270e-04 DD step 17371499 load imb.: force 22.6% Step Time Lambda 17371500 347430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06429e+03 1.21817e+04 2.61937e+01 5.23598e+01 -9.11198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46195e+04 -1.52743e+04 -1.25689e+05 3.12431e+04 -9.44461e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 1.79032e+01 1.97041e-04 DD step 17371999 load imb.: force 18.8% Step Time Lambda 17372000 347440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04564e+03 1.21212e+04 1.60370e+01 5.29475e+01 -9.06668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46694e+04 -1.53037e+04 -1.25404e+05 3.13494e+04 -9.40548e+04 Temperature Pressure (bar) Constr. rmsd 2.99872e+02 -2.17325e+01 1.98632e-04 DD step 17372499 load imb.: force 18.4% Step Time Lambda 17372500 347450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10185e+03 1.22179e+04 2.10536e+01 4.66934e+01 -9.14970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46556e+04 -1.51122e+04 -1.25877e+05 3.17013e+04 -9.41760e+04 Temperature Pressure (bar) Constr. rmsd 3.03238e+02 2.28630e+00 2.03063e-04 DD step 17372999 load imb.: force 17.2% Step Time Lambda 17373000 347460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03850e+03 1.22661e+04 3.04250e+01 5.02271e+01 -9.14798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46130e+04 -1.53452e+04 -1.26053e+05 3.16149e+04 -9.44378e+04 Temperature Pressure (bar) Constr. rmsd 3.02412e+02 -4.69270e+01 2.01652e-04 DD step 17373499 load imb.: force 17.6% Step Time Lambda 17373500 347470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14793e+03 1.22940e+04 2.24177e+01 5.56321e+01 -9.14033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51655e+04 -1.52992e+04 -1.26348e+05 3.16137e+04 -9.47343e+04 Temperature Pressure (bar) Constr. rmsd 3.02401e+02 6.91188e+01 1.92421e-04 DD step 17373999 load imb.: force 25.4% Step Time Lambda 17374000 347480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97197e+03 1.22815e+04 4.40053e+01 6.67992e+01 -9.10102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45121e+04 -1.52433e+04 -1.25401e+05 3.14413e+04 -9.39600e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 -1.01535e+02 2.08103e-04 DD step 17374499 load imb.: force 20.3% Step Time Lambda 17374500 347490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21384e+03 1.21614e+04 3.07994e+01 6.88795e+01 -9.15374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49574e+04 -1.53395e+04 -1.26359e+05 3.12501e+04 -9.51092e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 9.24559e+00 1.90206e-04 DD step 17374999 load imb.: force 17.7% Step Time Lambda 17375000 347500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98502e+03 1.22058e+04 4.90879e+01 1.11682e+02 -9.11474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46374e+04 -1.52140e+04 -1.25647e+05 3.14874e+04 -9.41598e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 -1.48587e+00 2.04065e-04 DD step 17375499 load imb.: force 22.9% Step Time Lambda 17375500 347510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97351e+03 1.23652e+04 2.67419e+01 6.57296e+01 -9.09525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45716e+04 -1.52152e+04 -1.25308e+05 3.11112e+04 -9.41969e+04 Temperature Pressure (bar) Constr. rmsd 2.97594e+02 -4.40711e+01 1.87295e-04 DD step 17375999 load imb.: force 19.5% Step Time Lambda 17376000 347520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10621e+03 1.22319e+04 3.15290e+01 5.02965e+01 -9.08701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45083e+04 -1.52592e+04 -1.25218e+05 3.11453e+04 -9.40724e+04 Temperature Pressure (bar) Constr. rmsd 2.97920e+02 -5.51597e+01 2.02617e-04 DD step 17376499 load imb.: force 18.2% Step Time Lambda 17376500 347530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00984e+03 1.24359e+04 3.87418e+01 5.09733e+01 -9.07886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51530e+04 -1.54090e+04 -1.25815e+05 3.15453e+04 -9.42698e+04 Temperature Pressure (bar) Constr. rmsd 3.01747e+02 4.67295e+00 1.94046e-04 DD step 17376999 load imb.: force 18.7% Step Time Lambda 17377000 347540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10107e+03 1.21905e+04 3.61362e+01 6.44775e+01 -9.14629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47625e+04 -1.52686e+04 -1.26102e+05 3.14140e+04 -9.46878e+04 Temperature Pressure (bar) Constr. rmsd 3.00490e+02 8.16372e+01 2.07207e-04 DD step 17377499 load imb.: force 20.7% Step Time Lambda 17377500 347550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09764e+03 1.25339e+04 3.38999e+01 5.59700e+01 -9.08960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49975e+04 -1.53446e+04 -1.25517e+05 3.14054e+04 -9.41114e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 -1.89742e+00 2.04632e-04 DD step 17377999 load imb.: force 20.0% Step Time Lambda 17378000 347560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14331e+03 1.23482e+04 4.18007e+01 6.09830e+01 -9.09000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47740e+04 -1.53746e+04 -1.25454e+05 3.11803e+04 -9.42739e+04 Temperature Pressure (bar) Constr. rmsd 2.98255e+02 -1.08862e+02 2.01653e-04 DD step 17378499 load imb.: force 20.1% Step Time Lambda 17378500 347570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11537e+03 1.25227e+04 3.33215e+01 4.79875e+01 -9.11895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50394e+04 -1.53330e+04 -1.25843e+05 3.08017e+04 -9.50409e+04 Temperature Pressure (bar) Constr. rmsd 2.94633e+02 5.06136e+01 2.00503e-04 DD step 17378999 load imb.: force 23.2% Step Time Lambda 17379000 347580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03814e+03 1.22113e+04 2.67662e+01 5.04752e+01 -9.13847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45876e+04 -1.53198e+04 -1.25965e+05 3.12056e+04 -9.47599e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 -7.00357e+01 2.05960e-04 DD step 17379499 load imb.: force 21.3% Step Time Lambda 17379500 347590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04899e+03 1.23320e+04 3.55884e+01 8.53645e+01 -9.10076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44778e+04 -1.52887e+04 -1.25272e+05 3.17540e+04 -9.35183e+04 Temperature Pressure (bar) Constr. rmsd 3.03743e+02 4.24830e+01 2.09723e-04 DD step 17379999 load imb.: force 17.1% Step Time Lambda 17380000 347600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00778e+03 1.23594e+04 2.24445e+01 4.53134e+01 -9.17137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47567e+04 -1.52677e+04 -1.26303e+05 3.14376e+04 -9.48655e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 4.38833e+01 2.03989e-04 DD step 17380499 load imb.: force 16.4% Step Time Lambda 17380500 347610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96873e+03 1.21000e+04 3.66835e+01 4.20853e+01 -9.10130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46953e+04 -1.50828e+04 -1.25644e+05 3.08013e+04 -9.48423e+04 Temperature Pressure (bar) Constr. rmsd 2.94629e+02 7.63308e+01 1.79919e-04 DD step 17380999 load imb.: force 19.4% Step Time Lambda 17381000 347620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15044e+03 1.22236e+04 3.22491e+01 5.38553e+01 -9.06024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44570e+04 -1.52951e+04 -1.24894e+05 3.11414e+04 -9.37531e+04 Temperature Pressure (bar) Constr. rmsd 2.97883e+02 2.10629e-01 1.93535e-04 DD step 17381499 load imb.: force 20.6% Step Time Lambda 17381500 347630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16007e+03 1.21965e+04 2.85767e+01 6.56740e+01 -9.11780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48165e+04 -1.52906e+04 -1.25834e+05 3.14493e+04 -9.43850e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 -6.51204e+01 1.88888e-04 DD step 17381999 load imb.: force 19.3% Step Time Lambda 17382000 347640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97580e+03 1.24027e+04 2.76396e+01 4.99500e+01 -9.14252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47900e+04 -1.52814e+04 -1.26041e+05 3.14802e+04 -9.45604e+04 Temperature Pressure (bar) Constr. rmsd 3.01123e+02 -3.39052e+01 1.99010e-04 DD step 17382499 load imb.: force 18.9% Step Time Lambda 17382500 347650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06465e+03 1.23636e+04 3.29071e+01 6.87293e+01 -9.08091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49813e+04 -1.52940e+04 -1.25555e+05 3.20699e+04 -9.34847e+04 Temperature Pressure (bar) Constr. rmsd 3.06764e+02 1.46048e+01 2.01305e-04 DD step 17382999 load imb.: force 20.3% Step Time Lambda 17383000 347660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75598e+03 1.23613e+04 4.19453e+01 7.38232e+01 -9.07842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48817e+04 -1.50646e+04 -1.25497e+05 3.13885e+04 -9.41089e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 -5.01161e+01 1.88126e-04 DD step 17383499 load imb.: force 19.4% Step Time Lambda 17383500 347670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16543e+03 1.25306e+04 4.06292e+01 4.27806e+01 -9.07091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50246e+04 -1.51954e+04 -1.25150e+05 3.14851e+04 -9.36645e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 -7.45560e+01 2.00006e-04 DD step 17383999 load imb.: force 17.7% Step Time Lambda 17384000 347680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07322e+03 1.24439e+04 4.78201e+01 7.21308e+01 -9.10024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51622e+04 -1.52614e+04 -1.25789e+05 3.11268e+04 -9.46621e+04 Temperature Pressure (bar) Constr. rmsd 2.97743e+02 8.36430e+01 1.87877e-04 DD step 17384499 load imb.: force 19.6% Step Time Lambda 17384500 347690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31378e+03 1.22868e+04 4.53465e+01 5.33522e+01 -9.13119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53480e+04 -1.53326e+04 -1.26293e+05 3.11910e+04 -9.51022e+04 Temperature Pressure (bar) Constr. rmsd 2.98357e+02 8.55172e+01 1.82388e-04 DD step 17384999 load imb.: force 20.0% Step Time Lambda 17385000 347700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09701e+03 1.25128e+04 2.76569e+01 4.99447e+01 -9.10793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54948e+04 -1.53527e+04 -1.26239e+05 3.14735e+04 -9.47659e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 7.02082e+01 1.93036e-04 DD step 17385499 load imb.: force 22.2% Step Time Lambda 17385500 347710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21686e+03 1.22191e+04 3.04755e+01 6.32519e+01 -9.08827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46331e+04 -1.50902e+04 -1.25076e+05 3.12949e+04 -9.37815e+04 Temperature Pressure (bar) Constr. rmsd 2.99351e+02 8.26017e+01 2.00261e-04 DD step 17385999 load imb.: force 15.9% Step Time Lambda 17386000 347720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07201e+03 1.22432e+04 2.93233e+01 4.86946e+01 -9.19163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48525e+04 -1.52815e+04 -1.26657e+05 3.13307e+04 -9.53263e+04 Temperature Pressure (bar) Constr. rmsd 2.99694e+02 -4.38816e+01 2.03933e-04 DD step 17386499 load imb.: force 18.1% Step Time Lambda 17386500 347730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31727e+03 1.21614e+04 3.25267e+01 5.01716e+01 -9.08722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44202e+04 -1.52611e+04 -1.24992e+05 3.11150e+04 -9.38771e+04 Temperature Pressure (bar) Constr. rmsd 2.97630e+02 -3.99972e+01 1.95617e-04 DD step 17386999 load imb.: force 19.4% Step Time Lambda 17387000 347740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01033e+03 1.22838e+04 2.77825e+01 6.80387e+01 -9.03094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45450e+04 -1.51103e+04 -1.24575e+05 3.13858e+04 -9.31889e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 -1.96785e+01 1.94613e-04 DD step 17387499 load imb.: force 19.5% Step Time Lambda 17387500 347750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12967e+03 1.23224e+04 2.85811e+01 6.29933e+01 -9.10079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45403e+04 -1.52621e+04 -1.25267e+05 3.16895e+04 -9.35771e+04 Temperature Pressure (bar) Constr. rmsd 3.03125e+02 -9.14629e+01 1.89183e-04 DD step 17387999 load imb.: force 16.3% Step Time Lambda 17388000 347760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07179e+03 1.22751e+04 4.63466e+01 6.95979e+01 -9.14130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48680e+04 -1.52713e+04 -1.26089e+05 3.13513e+04 -9.47381e+04 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 1.02199e+00 1.98042e-04 DD step 17388499 load imb.: force 18.8% Step Time Lambda 17388500 347770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05300e+03 1.23446e+04 2.86717e+01 4.75123e+01 -9.06987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53214e+04 -1.52707e+04 -1.25817e+05 3.13527e+04 -9.44643e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 -6.14407e+01 1.98777e-04 DD step 17388999 load imb.: force 18.2% Step Time Lambda 17389000 347780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02313e+03 1.24358e+04 2.17999e+01 6.25138e+01 -9.08340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56412e+04 -1.52425e+04 -1.26174e+05 3.12522e+04 -9.49222e+04 Temperature Pressure (bar) Constr. rmsd 2.98942e+02 9.26074e+01 1.98359e-04 DD step 17389499 load imb.: force 18.1% Step Time Lambda 17389500 347790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98276e+03 1.24014e+04 3.93409e+01 5.79608e+01 -9.08830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48126e+04 -1.52824e+04 -1.25497e+05 3.11383e+04 -9.43582e+04 Temperature Pressure (bar) Constr. rmsd 2.97853e+02 -5.45420e+01 1.84441e-04 DD step 17389999 load imb.: force 23.5% Step Time Lambda 17390000 347800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15217e+03 1.23434e+04 3.88077e+01 7.13855e+01 -9.11455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48096e+04 -1.52708e+04 -1.25620e+05 3.19084e+04 -9.37117e+04 Temperature Pressure (bar) Constr. rmsd 3.05219e+02 -3.14987e+01 1.90692e-04 DD step 17390499 load imb.: force 19.9% Step Time Lambda 17390500 347810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16331e+03 1.22964e+04 2.08296e+01 6.27715e+01 -9.11800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48713e+04 -1.51817e+04 -1.25690e+05 3.20273e+04 -9.36624e+04 Temperature Pressure (bar) Constr. rmsd 3.06357e+02 7.33579e+01 2.08025e-04 DD step 17390999 load imb.: force 22.3% Step Time Lambda 17391000 347820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08968e+03 1.24640e+04 4.79313e+01 4.25010e+01 -9.09443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47142e+04 -1.53777e+04 -1.25392e+05 3.18109e+04 -9.35812e+04 Temperature Pressure (bar) Constr. rmsd 3.04287e+02 -1.10277e+02 2.06285e-04 DD step 17391499 load imb.: force 22.6% Step Time Lambda 17391500 347830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04557e+03 1.25923e+04 1.60911e+01 4.09630e+01 -9.02222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54895e+04 -1.54991e+04 -1.25516e+05 3.05968e+04 -9.49190e+04 Temperature Pressure (bar) Constr. rmsd 2.92674e+02 -6.98636e+01 1.96005e-04 DD step 17391999 load imb.: force 24.0% Step Time Lambda 17392000 347840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98574e+03 1.24319e+04 4.80870e+01 4.51798e+01 -9.11856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50189e+04 -1.52120e+04 -1.25906e+05 3.12712e+04 -9.46344e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 5.47542e+01 1.96249e-04 DD step 17392499 load imb.: force 19.1% Step Time Lambda 17392500 347850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07559e+03 1.22234e+04 2.54924e+01 4.65953e+01 -9.13005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55001e+04 -1.54443e+04 -1.26874e+05 3.14556e+04 -9.54182e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 -1.03105e+01 1.89684e-04 DD step 17392999 load imb.: force 19.9% Step Time Lambda 17393000 347860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02105e+03 1.23871e+04 3.34630e+01 5.96386e+01 -9.16570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47722e+04 -1.52386e+04 -1.26167e+05 3.17482e+04 -9.44183e+04 Temperature Pressure (bar) Constr. rmsd 3.03687e+02 -4.50718e+00 2.05313e-04 DD step 17393499 load imb.: force 18.6% Step Time Lambda 17393500 347870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00884e+03 1.22443e+04 2.32926e+01 6.71557e+01 -9.10316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44518e+04 -1.53443e+04 -1.25484e+05 3.14852e+04 -9.39990e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 -2.71126e+00 1.82536e-04 DD step 17393999 load imb.: force 20.8% Step Time Lambda 17394000 347880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84535e+03 1.23011e+04 2.49435e+01 5.99349e+01 -9.12623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49886e+04 -1.52726e+04 -1.26292e+05 3.13300e+04 -9.49622e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 -3.72491e+01 1.90605e-04 DD step 17394499 load imb.: force 22.4% Step Time Lambda 17394500 347890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95528e+03 1.24912e+04 3.00263e+01 4.44102e+01 -9.13980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47252e+04 -1.53654e+04 -1.25968e+05 3.14743e+04 -9.44933e+04 Temperature Pressure (bar) Constr. rmsd 3.01067e+02 7.98660e+00 1.99928e-04 DD step 17394999 load imb.: force 17.0% Step Time Lambda 17395000 347900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94889e+03 1.25090e+04 2.31784e+01 5.05440e+01 -9.12830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50524e+04 -1.52674e+04 -1.26071e+05 3.12254e+04 -9.48459e+04 Temperature Pressure (bar) Constr. rmsd 2.98686e+02 4.36578e+01 2.01837e-04 DD step 17395499 load imb.: force 16.9% Step Time Lambda 17395500 347910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14524e+03 1.25367e+04 3.66663e+01 5.77370e+01 -9.12374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46676e+04 -1.54081e+04 -1.25537e+05 3.17195e+04 -9.38173e+04 Temperature Pressure (bar) Constr. rmsd 3.03412e+02 -5.84521e+01 2.00833e-04 DD step 17395999 load imb.: force 19.9% Step Time Lambda 17396000 347920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05026e+03 1.23107e+04 3.58126e+01 6.18936e+01 -9.18253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48458e+04 -1.52263e+04 -1.26439e+05 3.10675e+04 -9.53712e+04 Temperature Pressure (bar) Constr. rmsd 2.97176e+02 -8.24110e+00 2.05291e-04 DD step 17396499 load imb.: force 21.4% Step Time Lambda 17396500 347930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11509e+03 1.21020e+04 3.28418e+01 6.33241e+01 -9.14889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48280e+04 -1.52854e+04 -1.26289e+05 3.17430e+04 -9.45461e+04 Temperature Pressure (bar) Constr. rmsd 3.03638e+02 -4.91797e+01 2.03250e-04 DD step 17396999 load imb.: force 24.3% Step Time Lambda 17397000 347940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97383e+03 1.20519e+04 2.51940e+01 5.70872e+01 -9.14850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45610e+04 -1.51965e+04 -1.26135e+05 3.14893e+04 -9.46452e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 3.96642e+01 1.92774e-04 DD step 17397499 load imb.: force 24.1% Step Time Lambda 17397500 347950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01892e+03 1.24898e+04 2.94220e+01 6.36317e+01 -9.11957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51853e+04 -1.54096e+04 -1.26189e+05 3.16103e+04 -9.45785e+04 Temperature Pressure (bar) Constr. rmsd 3.02368e+02 8.19641e+01 2.04131e-04 DD step 17397999 load imb.: force 20.8% Step Time Lambda 17398000 347960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12248e+03 1.24747e+04 3.52104e+01 7.60004e+01 -9.07937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50265e+04 -1.54471e+04 -1.25559e+05 3.16462e+04 -9.39127e+04 Temperature Pressure (bar) Constr. rmsd 3.02711e+02 1.49034e+00 2.06757e-04 DD step 17398499 load imb.: force 19.0% Step Time Lambda 17398500 347970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04521e+03 1.21135e+04 2.79662e+01 4.89674e+01 -9.12214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42242e+04 -1.51138e+04 -1.25324e+05 3.12262e+04 -9.40976e+04 Temperature Pressure (bar) Constr. rmsd 2.98694e+02 1.93801e+01 1.94245e-04 DD step 17398999 load imb.: force 19.0% Step Time Lambda 17399000 347980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95116e+03 1.23260e+04 3.93940e+01 5.06892e+01 -9.07744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50428e+04 -1.51730e+04 -1.25623e+05 3.21151e+04 -9.35078e+04 Temperature Pressure (bar) Constr. rmsd 3.07197e+02 5.78833e+01 2.08253e-04 DD step 17399499 load imb.: force 22.4% Step Time Lambda 17399500 347990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07103e+03 1.21008e+04 3.42947e+01 5.33804e+01 -9.11205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40963e+04 -1.51444e+04 -1.25102e+05 3.13530e+04 -9.37487e+04 Temperature Pressure (bar) Constr. rmsd 2.99907e+02 -1.68335e+01 2.04451e-04 DD step 17399999 load imb.: force 19.2% Step Time Lambda 17400000 348000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09238e+03 1.24123e+04 2.93170e+01 4.71022e+01 -9.09921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49872e+04 -1.54089e+04 -1.25807e+05 3.10056e+04 -9.48014e+04 Temperature Pressure (bar) Constr. rmsd 2.96584e+02 7.80644e+00 2.01016e-04 DD step 17400499 load imb.: force 22.1% Step Time Lambda 17400500 348010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02300e+03 1.22271e+04 2.74692e+01 6.20253e+01 -9.18015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49817e+04 -1.53673e+04 -1.26811e+05 3.12130e+04 -9.55979e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 3.70065e+01 1.98812e-04 DD step 17400999 load imb.: force 19.7% Step Time Lambda 17401000 348020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07057e+03 1.22770e+04 2.48551e+01 5.66256e+01 -9.15891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50922e+04 -1.54925e+04 -1.26745e+05 3.11964e+04 -9.55483e+04 Temperature Pressure (bar) Constr. rmsd 2.98409e+02 -7.92840e+01 2.01896e-04 DD step 17401499 load imb.: force 22.7% Step Time Lambda 17401500 348030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08840e+03 1.22263e+04 3.28112e+01 4.36527e+01 -9.15233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46643e+04 -1.53337e+04 -1.26130e+05 3.19087e+04 -9.42214e+04 Temperature Pressure (bar) Constr. rmsd 3.05222e+02 -7.56537e+00 2.01357e-04 DD step 17401999 load imb.: force 20.3% Step Time Lambda 17402000 348040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97191e+03 1.22402e+04 3.78708e+01 7.51177e+01 -9.11805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51635e+04 -1.53478e+04 -1.26367e+05 3.13012e+04 -9.50655e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 1.13817e+02 1.95236e-04 DD step 17402499 load imb.: force 19.7% Step Time Lambda 17402500 348050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04995e+03 1.21447e+04 2.55099e+01 6.11257e+01 -9.09155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45785e+04 -1.53004e+04 -1.25513e+05 3.18125e+04 -9.37006e+04 Temperature Pressure (bar) Constr. rmsd 3.04302e+02 -5.44804e+01 2.03897e-04 DD step 17402999 load imb.: force 22.1% Step Time Lambda 17403000 348060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04378e+03 1.23329e+04 3.12376e+01 6.07519e+01 -9.11638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50772e+04 -1.52956e+04 -1.26068e+05 3.10061e+04 -9.50618e+04 Temperature Pressure (bar) Constr. rmsd 2.96589e+02 7.55734e+01 1.99934e-04 DD step 17403499 load imb.: force 16.3% Step Time Lambda 17403500 348070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97069e+03 1.22812e+04 4.82628e+01 7.63082e+01 -9.06238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51765e+04 -1.53217e+04 -1.25746e+05 3.12060e+04 -9.45396e+04 Temperature Pressure (bar) Constr. rmsd 2.98500e+02 -3.82099e+01 1.89900e-04 DD step 17403999 load imb.: force 20.8% Step Time Lambda 17404000 348080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08986e+03 1.21525e+04 5.27336e+01 3.71098e+01 -9.10506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47729e+04 -1.52695e+04 -1.25761e+05 3.17229e+04 -9.40378e+04 Temperature Pressure (bar) Constr. rmsd 3.03445e+02 2.33454e+00 1.98699e-04 DD step 17404499 load imb.: force 17.9% Step Time Lambda 17404500 348090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12319e+03 1.24243e+04 2.87604e+01 6.08107e+01 -9.09478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53622e+04 -1.53922e+04 -1.26065e+05 3.11676e+04 -9.48976e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 9.90442e+01 1.95020e-04 DD step 17404999 load imb.: force 17.6% Step Time Lambda 17405000 348100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33907e+03 1.22531e+04 2.81885e+01 5.59928e+01 -9.09466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49576e+04 -1.54102e+04 -1.25638e+05 3.14068e+04 -9.42313e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 -3.88168e+01 1.89028e-04 DD step 17405499 load imb.: force 19.3% Step Time Lambda 17405500 348110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93191e+03 1.24910e+04 3.01359e+01 4.43448e+01 -9.10865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48556e+04 -1.53197e+04 -1.25764e+05 3.17000e+04 -9.40644e+04 Temperature Pressure (bar) Constr. rmsd 3.03226e+02 -6.74045e+01 2.02773e-04 DD step 17405999 load imb.: force 18.3% Step Time Lambda 17406000 348120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98318e+03 1.21965e+04 4.80467e+01 8.54856e+01 -9.13211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46675e+04 -1.52938e+04 -1.25969e+05 3.14007e+04 -9.45684e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 -6.40579e+01 1.93366e-04 DD step 17406499 load imb.: force 22.1% Step Time Lambda 17406500 348130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09586e+03 1.21202e+04 2.93309e+01 8.24672e+01 -9.07322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52556e+04 -1.53125e+04 -1.25972e+05 3.15807e+04 -9.43917e+04 Temperature Pressure (bar) Constr. rmsd 3.02085e+02 7.09766e+01 2.03172e-04 DD step 17406999 load imb.: force 21.2% Step Time Lambda 17407000 348140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00135e+03 1.22264e+04 4.25731e+01 6.31686e+01 -9.12855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45644e+04 -1.52502e+04 -1.25767e+05 3.16440e+04 -9.41226e+04 Temperature Pressure (bar) Constr. rmsd 3.02690e+02 -1.78487e+01 1.95176e-04 DD step 17407499 load imb.: force 20.7% Step Time Lambda 17407500 348150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02084e+03 1.25492e+04 2.32007e+01 5.45154e+01 -9.05884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56001e+04 -1.53419e+04 -1.25883e+05 3.16441e+04 -9.42386e+04 Temperature Pressure (bar) Constr. rmsd 3.02692e+02 1.62910e+01 1.87535e-04 DD step 17407999 load imb.: force 17.7% Step Time Lambda 17408000 348160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91843e+03 1.23449e+04 4.54159e+01 5.88324e+01 -9.12346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47573e+04 -1.51302e+04 -1.25755e+05 3.10440e+04 -9.47105e+04 Temperature Pressure (bar) Constr. rmsd 2.96951e+02 1.83281e+01 1.83447e-04 DD step 17408499 load imb.: force 20.6% Step Time Lambda 17408500 348170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99265e+03 1.23229e+04 3.29977e+01 7.07245e+01 -9.10481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47378e+04 -1.52170e+04 -1.25584e+05 3.16636e+04 -9.39200e+04 Temperature Pressure (bar) Constr. rmsd 3.02878e+02 2.26865e+01 2.09234e-04 DD step 17408999 load imb.: force 18.9% Step Time Lambda 17409000 348180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02891e+03 1.24116e+04 3.12591e+01 4.39670e+01 -9.12062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47315e+04 -1.50671e+04 -1.25489e+05 3.11919e+04 -9.42971e+04 Temperature Pressure (bar) Constr. rmsd 2.98366e+02 2.59069e+00 1.86482e-04 DD step 17409499 load imb.: force 23.4% Step Time Lambda 17409500 348190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93687e+03 1.21691e+04 2.30230e+01 5.97888e+01 -9.14942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45704e+04 -1.51379e+04 -1.26014e+05 3.18305e+04 -9.41833e+04 Temperature Pressure (bar) Constr. rmsd 3.04474e+02 -5.08248e+01 2.03027e-04 DD step 17409999 load imb.: force 19.4% Step Time Lambda 17410000 348200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27858e+03 1.22470e+04 5.05534e+01 7.11320e+01 -9.19594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49254e+04 -1.53076e+04 -1.26545e+05 3.11646e+04 -9.53805e+04 Temperature Pressure (bar) Constr. rmsd 2.98104e+02 -3.12075e+01 2.00016e-04 DD step 17410499 load imb.: force 22.2% Step Time Lambda 17410500 348210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09278e+03 1.23266e+04 2.49241e+01 6.06692e+01 -9.14949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53985e+04 -1.52039e+04 -1.26592e+05 3.17614e+04 -9.48309e+04 Temperature Pressure (bar) Constr. rmsd 3.03813e+02 6.05925e+01 2.18360e-04 DD step 17410999 load imb.: force 21.0% Step Time Lambda 17411000 348220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00686e+03 1.20765e+04 2.89785e+01 5.67794e+01 -9.09552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46020e+04 -1.51474e+04 -1.25535e+05 3.11307e+04 -9.44048e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 1.52576e+01 1.97493e-04 DD step 17411499 load imb.: force 18.8% Step Time Lambda 17411500 348230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98451e+03 1.22341e+04 3.89971e+01 5.33943e+01 -9.13698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49860e+04 -1.53142e+04 -1.26359e+05 3.14764e+04 -9.48826e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 2.05898e+01 2.00605e-04 DD step 17411999 load imb.: force 18.0% Step Time Lambda 17412000 348240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92717e+03 1.26117e+04 3.79033e+01 3.46350e+01 -9.14848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49736e+04 -1.53460e+04 -1.26193e+05 3.09427e+04 -9.52503e+04 Temperature Pressure (bar) Constr. rmsd 2.95982e+02 2.98491e+01 1.94991e-04 DD step 17412499 load imb.: force 21.0% Step Time Lambda 17412500 348250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98743e+03 1.22721e+04 3.41521e+01 7.93865e+01 -9.12516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45372e+04 -1.51411e+04 -1.25557e+05 3.17942e+04 -9.37628e+04 Temperature Pressure (bar) Constr. rmsd 3.04127e+02 1.44827e+01 2.06855e-04 DD step 17412999 load imb.: force 19.3% Step Time Lambda 17413000 348260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07372e+03 1.21781e+04 2.26322e+01 6.34122e+01 -9.09977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43424e+04 -1.50899e+04 -1.25092e+05 3.17393e+04 -9.33529e+04 Temperature Pressure (bar) Constr. rmsd 3.03602e+02 -3.58011e+01 1.93274e-04 DD step 17413499 load imb.: force 22.4% Step Time Lambda 17413500 348270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89238e+03 1.20590e+04 2.38052e+01 6.25825e+01 -9.11526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46023e+04 -1.50524e+04 -1.25770e+05 3.15726e+04 -9.41970e+04 Temperature Pressure (bar) Constr. rmsd 3.02007e+02 3.52209e+01 2.15458e-04 DD step 17413999 load imb.: force 23.7% Step Time Lambda 17414000 348280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91499e+03 1.22560e+04 3.07470e+01 6.40290e+01 -9.09875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48780e+04 -1.52104e+04 -1.25810e+05 3.16350e+04 -9.41751e+04 Temperature Pressure (bar) Constr. rmsd 3.02604e+02 3.76310e+01 2.06506e-04 DD step 17414499 load imb.: force 18.8% Step Time Lambda 17414500 348290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04839e+03 1.23082e+04 2.02375e+01 5.09811e+01 -9.02379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54729e+04 -1.53706e+04 -1.25654e+05 3.15148e+04 -9.41389e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 6.53290e+01 2.03511e-04 DD step 17414999 load imb.: force 18.7% Step Time Lambda 17415000 348300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09498e+03 1.21361e+04 3.33824e+01 9.28729e+01 -9.09930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52404e+04 -1.51504e+04 -1.26027e+05 3.14361e+04 -9.45904e+04 Temperature Pressure (bar) Constr. rmsd 3.00702e+02 7.84734e+01 1.93230e-04 DD step 17415499 load imb.: force 20.2% Step Time Lambda 17415500 348310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05666e+03 1.21530e+04 3.90037e+01 5.05403e+01 -9.08999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55911e+04 -1.53066e+04 -1.26498e+05 3.06973e+04 -9.58010e+04 Temperature Pressure (bar) Constr. rmsd 2.93635e+02 -1.16311e+01 1.90379e-04 DD step 17415999 load imb.: force 23.4% Step Time Lambda 17416000 348320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97414e+03 1.21740e+04 3.79945e+01 6.46712e+01 -9.14489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45042e+04 -1.52382e+04 -1.25940e+05 3.18130e+04 -9.41275e+04 Temperature Pressure (bar) Constr. rmsd 3.04306e+02 1.03675e+01 2.03817e-04 DD step 17416499 load imb.: force 20.0% Step Time Lambda 17416500 348330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99861e+03 1.21412e+04 2.08172e+01 5.52765e+01 -9.12643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48888e+04 -1.51762e+04 -1.26113e+05 3.11524e+04 -9.49610e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 2.89541e+01 1.96157e-04 DD step 17416999 load imb.: force 20.9% Step Time Lambda 17417000 348340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94509e+03 1.21795e+04 2.51637e+01 7.11011e+01 -9.10313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45688e+04 -1.52654e+04 -1.25645e+05 3.13425e+04 -9.43020e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 -6.83485e+01 2.03135e-04 DD step 17417499 load imb.: force 16.7% Step Time Lambda 17417500 348350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09614e+03 1.23298e+04 2.21375e+01 9.10520e+01 -9.09946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50826e+04 -1.52784e+04 -1.25816e+05 3.16285e+04 -9.41880e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 -5.53573e+01 1.91270e-04 DD step 17417999 load imb.: force 19.7% Step Time Lambda 17418000 348360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97898e+03 1.25141e+04 2.81663e+01 7.54438e+01 -9.07994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48864e+04 -1.53255e+04 -1.25415e+05 3.10083e+04 -9.44063e+04 Temperature Pressure (bar) Constr. rmsd 2.96610e+02 3.75528e+01 1.94371e-04 DD step 17418499 load imb.: force 21.0% Step Time Lambda 17418500 348370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15436e+03 1.23236e+04 2.48671e+01 8.22003e+01 -9.15951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46597e+04 -1.53162e+04 -1.25986e+05 3.11102e+04 -9.48757e+04 Temperature Pressure (bar) Constr. rmsd 2.97584e+02 9.89542e+00 1.95429e-04 DD step 17418999 load imb.: force 19.1% Step Time Lambda 17419000 348380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10661e+03 1.22008e+04 2.62674e+01 6.35056e+01 -9.15728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46698e+04 -1.53487e+04 -1.26194e+05 3.13443e+04 -9.48498e+04 Temperature Pressure (bar) Constr. rmsd 2.99823e+02 -1.47777e+00 1.91987e-04 DD step 17419499 load imb.: force 22.5% Step Time Lambda 17419500 348390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96512e+03 1.21571e+04 3.98170e+01 6.43014e+01 -9.12310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52073e+04 -1.52442e+04 -1.26456e+05 3.19312e+04 -9.45250e+04 Temperature Pressure (bar) Constr. rmsd 3.05438e+02 7.77444e+01 2.10842e-04 DD step 17419999 load imb.: force 21.1% Step Time Lambda 17420000 348400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10330e+03 1.20682e+04 2.75390e+01 5.16158e+01 -9.15248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40591e+04 -1.51584e+04 -1.25492e+05 3.11049e+04 -9.43868e+04 Temperature Pressure (bar) Constr. rmsd 2.97534e+02 4.22153e+01 1.96539e-04 DD step 17420499 load imb.: force 18.0% Step Time Lambda 17420500 348410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08477e+03 1.22135e+04 3.40812e+01 8.43742e+01 -9.12151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50137e+04 -1.52692e+04 -1.26081e+05 3.11801e+04 -9.49012e+04 Temperature Pressure (bar) Constr. rmsd 2.98253e+02 -5.69341e+01 1.94471e-04 DD step 17420999 load imb.: force 24.7% Step Time Lambda 17421000 348420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94852e+03 1.22995e+04 2.69701e+01 5.55575e+01 -9.06605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52851e+04 -1.53001e+04 -1.25915e+05 3.06933e+04 -9.52218e+04 Temperature Pressure (bar) Constr. rmsd 2.93597e+02 -2.22254e+01 1.92327e-04 DD step 17421499 load imb.: force 20.2% Step Time Lambda 17421500 348430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03303e+03 1.21322e+04 2.16336e+01 7.52837e+01 -9.10776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46274e+04 -1.52265e+04 -1.25669e+05 3.14499e+04 -9.42194e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 -2.16888e+01 2.01668e-04 DD step 17421999 load imb.: force 21.8% Step Time Lambda 17422000 348440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05076e+03 1.20967e+04 2.06810e+01 4.76175e+01 -9.11527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46321e+04 -1.51538e+04 -1.25723e+05 3.11345e+04 -9.45883e+04 Temperature Pressure (bar) Constr. rmsd 2.97817e+02 2.64560e+00 1.97290e-04 DD step 17422499 load imb.: force 20.2% Step Time Lambda 17422500 348450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07805e+03 1.23015e+04 3.59000e+01 5.92598e+01 -9.08764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53476e+04 -1.53740e+04 -1.26123e+05 3.11462e+04 -9.49770e+04 Temperature Pressure (bar) Constr. rmsd 2.97929e+02 -4.05295e+01 1.95187e-04 DD step 17422999 load imb.: force 20.1% Step Time Lambda 17423000 348460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87936e+03 1.23213e+04 2.89154e+01 6.15989e+01 -9.07975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50025e+04 -1.51985e+04 -1.25707e+05 3.13327e+04 -9.43747e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 4.85165e+01 1.93739e-04 DD step 17423499 load imb.: force 19.0% Step Time Lambda 17423500 348470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15577e+03 1.22759e+04 3.84960e+01 6.46308e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40440e+04 -1.52186e+04 -1.24785e+05 3.09814e+04 -9.38038e+04 Temperature Pressure (bar) Constr. rmsd 2.96352e+02 -1.04349e+02 1.93875e-04 DD step 17423999 load imb.: force 19.3% Step Time Lambda 17424000 348480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87355e+03 1.19584e+04 2.14963e+01 4.28887e+01 -9.11927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42444e+04 -1.50706e+04 -1.25611e+05 3.20943e+04 -9.35170e+04 Temperature Pressure (bar) Constr. rmsd 3.06998e+02 4.15587e+00 2.11541e-04 DD step 17424499 load imb.: force 19.1% Step Time Lambda 17424500 348490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08301e+03 1.23525e+04 2.67204e+01 6.25881e+01 -9.12981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51494e+04 -1.54141e+04 -1.26337e+05 3.12631e+04 -9.50738e+04 Temperature Pressure (bar) Constr. rmsd 2.99047e+02 1.10556e+02 1.93593e-04 DD step 17424999 load imb.: force 18.7% Step Time Lambda 17425000 348500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13109e+03 1.23411e+04 2.21822e+01 5.03286e+01 -9.11356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50654e+04 -1.53978e+04 -1.26054e+05 3.16384e+04 -9.44157e+04 Temperature Pressure (bar) Constr. rmsd 3.02637e+02 -1.20360e+01 2.05165e-04 DD step 17425499 load imb.: force 15.9% Step Time Lambda 17425500 348510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10111e+03 1.22278e+04 2.94344e+01 6.46143e+01 -9.10483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52280e+04 -1.53479e+04 -1.26201e+05 3.18208e+04 -9.43806e+04 Temperature Pressure (bar) Constr. rmsd 3.04381e+02 -1.33393e+01 2.02823e-04 DD step 17425999 load imb.: force 21.1% Step Time Lambda 17426000 348520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26892e+03 1.21130e+04 2.91778e+01 1.00823e+02 -9.12259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44340e+04 -1.53867e+04 -1.25535e+05 3.14464e+04 -9.40883e+04 Temperature Pressure (bar) Constr. rmsd 3.00800e+02 -7.34160e+01 1.92651e-04 DD step 17426499 load imb.: force 21.9% Step Time Lambda 17426500 348530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05488e+03 1.24145e+04 2.74902e+01 4.58461e+01 -9.14044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45740e+04 -1.53013e+04 -1.25737e+05 3.14911e+04 -9.42458e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 -9.22958e+01 1.94458e-04 DD step 17426999 load imb.: force 19.3% Step Time Lambda 17427000 348540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10503e+03 1.20241e+04 3.69758e+01 5.77435e+01 -9.16059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40932e+04 -1.51832e+04 -1.25658e+05 3.08625e+04 -9.47959e+04 Temperature Pressure (bar) Constr. rmsd 2.95215e+02 5.51463e+00 1.86328e-04 DD step 17427499 load imb.: force 19.2% Step Time Lambda 17427500 348550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27655e+03 1.20651e+04 3.07585e+01 5.97166e+01 -9.11834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45136e+04 -1.52927e+04 -1.25558e+05 3.10705e+04 -9.44870e+04 Temperature Pressure (bar) Constr. rmsd 2.97205e+02 2.21869e+01 2.09576e-04 DD step 17427999 load imb.: force 20.3% Step Time Lambda 17428000 348560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05642e+03 1.23833e+04 2.33737e+01 7.08278e+01 -9.15085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51427e+04 -1.53711e+04 -1.26488e+05 3.11079e+04 -9.53805e+04 Temperature Pressure (bar) Constr. rmsd 2.97562e+02 6.10388e+01 1.96361e-04 DD step 17428499 load imb.: force 21.3% Step Time Lambda 17428500 348570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06111e+03 1.23869e+04 2.87660e+01 6.23602e+01 -9.15652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54049e+04 -1.53024e+04 -1.26733e+05 3.13304e+04 -9.54030e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 2.36459e+01 2.08644e-04 DD step 17428999 load imb.: force 18.4% Step Time Lambda 17429000 348580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01000e+03 1.22471e+04 3.31580e+01 6.99710e+01 -9.06473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52226e+04 -1.51707e+04 -1.25680e+05 3.14306e+04 -9.42497e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 3.39814e+01 2.02702e-04 DD step 17429499 load imb.: force 21.2% Step Time Lambda 17429500 348590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08743e+03 1.20082e+04 2.19898e+01 5.28745e+01 -9.06610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47791e+04 -1.51663e+04 -1.25436e+05 3.11067e+04 -9.43292e+04 Temperature Pressure (bar) Constr. rmsd 2.97551e+02 5.75679e+01 1.83279e-04 DD step 17429999 load imb.: force 18.6% Step Time Lambda 17430000 348600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13480e+03 1.22598e+04 4.09837e+01 6.39477e+01 -9.07076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55609e+04 -1.52818e+04 -1.26051e+05 3.15443e+04 -9.45065e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 4.47915e+01 1.95487e-04 DD step 17430499 load imb.: force 20.6% Step Time Lambda 17430500 348610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10961e+03 1.23962e+04 2.82625e+01 6.30493e+01 -9.14168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47099e+04 -1.53058e+04 -1.25835e+05 3.14170e+04 -9.44184e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 -5.58667e+01 1.88974e-04 DD step 17430999 load imb.: force 19.8% Step Time Lambda 17431000 348620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10101e+03 1.23959e+04 2.44948e+01 6.19821e+01 -9.13919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45313e+04 -1.53304e+04 -1.25670e+05 3.14799e+04 -9.41903e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 -2.46784e+01 2.08018e-04 DD step 17431499 load imb.: force 18.2% Step Time Lambda 17431500 348630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11919e+03 1.22206e+04 3.60305e+01 6.81161e+01 -9.06903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49589e+04 -1.53553e+04 -1.25560e+05 3.10112e+04 -9.45492e+04 Temperature Pressure (bar) Constr. rmsd 2.96637e+02 7.20075e+00 1.93561e-04 DD step 17431999 load imb.: force 19.3% Step Time Lambda 17432000 348640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08558e+03 1.22158e+04 3.28976e+01 6.45892e+01 -9.12352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47376e+04 -1.52482e+04 -1.25822e+05 3.11518e+04 -9.46704e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 5.77538e+01 1.94893e-04 DD step 17432499 load imb.: force 16.7% Step Time Lambda 17432500 348650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04478e+03 1.21378e+04 3.25461e+01 5.29719e+01 -9.11993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47308e+04 -1.52092e+04 -1.25871e+05 3.12072e+04 -9.46639e+04 Temperature Pressure (bar) Constr. rmsd 2.98512e+02 1.35165e+01 1.98768e-04 DD step 17432999 load imb.: force 22.1% Step Time Lambda 17433000 348660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11090e+03 1.23278e+04 2.94654e+01 6.70293e+01 -9.12652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49241e+04 -1.53912e+04 -1.26045e+05 3.16372e+04 -9.44081e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 -1.71161e+02 2.04604e-04 DD step 17433499 load imb.: force 23.3% Step Time Lambda 17433500 348670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05623e+03 1.25901e+04 3.37627e+01 6.98311e+01 -9.09620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54551e+04 -1.54012e+04 -1.26068e+05 3.09721e+04 -9.50964e+04 Temperature Pressure (bar) Constr. rmsd 2.96263e+02 -8.98932e+01 1.91231e-04 DD step 17433999 load imb.: force 19.4% Step Time Lambda 17434000 348680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04390e+03 1.20068e+04 2.86877e+01 5.29001e+01 -9.09130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44554e+04 -1.52359e+04 -1.25472e+05 3.13511e+04 -9.41209e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 3.94010e+01 1.93874e-04 DD step 17434499 load imb.: force 23.2% Step Time Lambda 17434500 348690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03626e+03 1.22383e+04 3.11941e+01 6.66517e+01 -9.07536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52486e+04 -1.53977e+04 -1.26027e+05 3.17267e+04 -9.43007e+04 Temperature Pressure (bar) Constr. rmsd 3.03481e+02 -4.85490e+01 1.96045e-04 DD step 17434999 load imb.: force 22.9% Step Time Lambda 17435000 348700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08962e+03 1.23905e+04 2.84324e+01 8.97510e+01 -9.05427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49313e+04 -1.53667e+04 -1.25242e+05 3.10799e+04 -9.41625e+04 Temperature Pressure (bar) Constr. rmsd 2.97295e+02 5.01374e+01 1.97087e-04 DD step 17435499 load imb.: force 16.3% Step Time Lambda 17435500 348710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86844e+03 1.21894e+04 2.99191e+01 6.31734e+01 -9.10819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45877e+04 -1.51718e+04 -1.25690e+05 3.15059e+04 -9.41844e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -3.20624e+00 1.97952e-04 DD step 17435999 load imb.: force 18.0% Step Time Lambda 17436000 348720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08970e+03 1.21340e+04 4.51142e+01 2.99493e+01 -9.07595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46425e+04 -1.52392e+04 -1.25342e+05 3.13079e+04 -9.40346e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 8.29487e+00 1.93796e-04 DD step 17436499 load imb.: force 19.4% Step Time Lambda 17436500 348730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02643e+03 1.25635e+04 1.69536e+01 4.05952e+01 -9.07366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52976e+04 -1.55202e+04 -1.25907e+05 3.15571e+04 -9.43497e+04 Temperature Pressure (bar) Constr. rmsd 3.01859e+02 2.71410e+00 1.96438e-04 DD step 17436999 load imb.: force 17.6% Step Time Lambda 17437000 348740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85027e+03 1.24118e+04 1.81090e+01 6.68861e+01 -9.03706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52610e+04 -1.53550e+04 -1.25640e+05 3.12343e+04 -9.44053e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 4.69730e+01 1.87995e-04 DD step 17437499 load imb.: force 20.7% Step Time Lambda 17437500 348750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14988e+03 1.21462e+04 3.67363e+01 5.85411e+01 -9.10287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44943e+04 -1.53533e+04 -1.25485e+05 3.17597e+04 -9.37252e+04 Temperature Pressure (bar) Constr. rmsd 3.03797e+02 -9.81436e+01 1.98739e-04 DD step 17437999 load imb.: force 20.2% Step Time Lambda 17438000 348760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17991e+03 1.22622e+04 3.92979e+01 5.79520e+01 -9.14441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44635e+04 -1.53563e+04 -1.25725e+05 3.15531e+04 -9.41715e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 -1.39835e+02 1.96622e-04 DD step 17438499 load imb.: force 21.4% Step Time Lambda 17438500 348770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11190e+03 1.20404e+04 3.38794e+01 4.98447e+01 -9.08683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45141e+04 -1.52218e+04 -1.25368e+05 3.14745e+04 -9.38936e+04 Temperature Pressure (bar) Constr. rmsd 3.01069e+02 -4.33130e+01 1.96774e-04 DD step 17438999 load imb.: force 18.3% Step Time Lambda 17439000 348780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11496e+03 1.23605e+04 2.07041e+01 6.49753e+01 -9.15142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50017e+04 -1.54897e+04 -1.26445e+05 3.14624e+04 -9.49822e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 3.52853e+01 1.93054e-04 DD step 17439499 load imb.: force 19.1% Step Time Lambda 17439500 348790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85146e+03 1.21049e+04 2.79776e+01 4.81773e+01 -9.09479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48053e+04 -1.52052e+04 -1.25926e+05 3.17124e+04 -9.42134e+04 Temperature Pressure (bar) Constr. rmsd 3.03345e+02 -6.81241e+01 2.02746e-04 DD step 17439999 load imb.: force 19.6% Step Time Lambda 17440000 348800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12526e+03 1.23898e+04 3.43241e+01 6.40823e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52570e+04 -1.53588e+04 -1.26159e+05 3.12981e+04 -9.48612e+04 Temperature Pressure (bar) Constr. rmsd 2.99381e+02 -1.46071e+01 2.09303e-04 DD step 17440499 load imb.: force 19.1% Step Time Lambda 17440500 348810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04400e+03 1.21350e+04 3.06188e+01 8.04113e+01 -9.14502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47957e+04 -1.52397e+04 -1.26196e+05 3.11927e+04 -9.50030e+04 Temperature Pressure (bar) Constr. rmsd 2.98373e+02 -6.86835e+01 1.83022e-04 DD step 17440999 load imb.: force 19.7% Step Time Lambda 17441000 348820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05257e+03 1.21609e+04 3.12329e+01 5.51402e+01 -9.12656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44577e+04 -1.52308e+04 -1.25654e+05 3.18240e+04 -9.38304e+04 Temperature Pressure (bar) Constr. rmsd 3.04412e+02 -1.12789e+01 1.96937e-04 DD step 17441499 load imb.: force 18.4% Step Time Lambda 17441500 348830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25491e+03 1.24364e+04 1.93860e+01 8.39810e+01 -9.10445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50068e+04 -1.55574e+04 -1.25814e+05 3.13015e+04 -9.45125e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 2.81809e+00 2.00040e-04 DD step 17441999 load imb.: force 18.0% Step Time Lambda 17442000 348840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22198e+03 1.22276e+04 2.88348e+01 3.91713e+01 -9.09263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46332e+04 -1.54110e+04 -1.25453e+05 3.12866e+04 -9.41663e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 -3.45649e+01 2.07427e-04 DD step 17442499 load imb.: force 17.5% Step Time Lambda 17442500 348850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22031e+03 1.22987e+04 2.27328e+01 5.99088e+01 -9.11171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48665e+04 -1.53561e+04 -1.25738e+05 3.14765e+04 -9.42616e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 -1.01385e+02 2.06865e-04 DD step 17442999 load imb.: force 18.2% Step Time Lambda 17443000 348860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19704e+03 1.22809e+04 1.39025e+01 5.24656e+01 -9.10856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47876e+04 -1.53087e+04 -1.25638e+05 3.11258e+04 -9.45118e+04 Temperature Pressure (bar) Constr. rmsd 2.97734e+02 2.92221e+01 2.01004e-04 DD step 17443499 load imb.: force 20.7% Step Time Lambda 17443500 348870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20038e+03 1.20895e+04 2.05166e+01 6.99376e+01 -9.10910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45757e+04 -1.52154e+04 -1.25502e+05 3.14193e+04 -9.40824e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 7.42561e+01 1.88808e-04 DD step 17443999 load imb.: force 23.0% Step Time Lambda 17444000 348880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10266e+03 1.24288e+04 2.42723e+01 5.19393e+01 -9.10342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49418e+04 -1.53511e+04 -1.25719e+05 3.10425e+04 -9.46770e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 7.13943e+01 1.91549e-04 DD step 17444499 load imb.: force 17.5% Step Time Lambda 17444500 348890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13931e+03 1.23084e+04 1.20815e+01 6.73478e+01 -9.08752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46672e+04 -1.53851e+04 -1.25400e+05 3.13606e+04 -9.40398e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 1.69485e+01 1.94760e-04 DD step 17444999 load imb.: force 19.7% Step Time Lambda 17445000 348900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17142e+03 1.22203e+04 2.46551e+01 6.58155e+01 -9.09301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48560e+04 -1.53017e+04 -1.25606e+05 3.10948e+04 -9.45108e+04 Temperature Pressure (bar) Constr. rmsd 2.97437e+02 -3.45559e+01 1.92222e-04 DD step 17445499 load imb.: force 20.0% Step Time Lambda 17445500 348910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09323e+03 1.23395e+04 2.52903e+01 7.04299e+01 -9.09378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52378e+04 -1.53124e+04 -1.25959e+05 3.16343e+04 -9.43252e+04 Temperature Pressure (bar) Constr. rmsd 3.02597e+02 3.84978e+01 1.91003e-04 DD step 17445999 load imb.: force 22.2% Step Time Lambda 17446000 348920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93259e+03 1.20805e+04 1.80081e+01 6.48097e+01 -9.14452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43116e+04 -1.50179e+04 -1.25679e+05 3.10927e+04 -9.45862e+04 Temperature Pressure (bar) Constr. rmsd 2.97417e+02 -8.72219e+01 1.97479e-04 DD step 17446499 load imb.: force 20.7% Step Time Lambda 17446500 348930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31150e+03 1.21613e+04 3.01324e+01 5.67273e+01 -9.09962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42511e+04 -1.51370e+04 -1.24825e+05 3.10513e+04 -9.37734e+04 Temperature Pressure (bar) Constr. rmsd 2.97021e+02 7.77590e+01 2.01649e-04 DD step 17446999 load imb.: force 19.3% Step Time Lambda 17447000 348940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96375e+03 1.22593e+04 2.85663e+01 6.43250e+01 -9.10465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53300e+04 -1.52032e+04 -1.26264e+05 3.11089e+04 -9.51549e+04 Temperature Pressure (bar) Constr. rmsd 2.97572e+02 2.10332e+01 1.99951e-04 DD step 17447499 load imb.: force 18.9% Step Time Lambda 17447500 348950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11530e+03 1.24404e+04 2.37906e+01 5.61142e+01 -9.14757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54069e+04 -1.54337e+04 -1.26681e+05 3.12480e+04 -9.54327e+04 Temperature Pressure (bar) Constr. rmsd 2.98903e+02 -1.15259e+01 2.00737e-04 DD step 17447999 load imb.: force 16.2% Step Time Lambda 17448000 348960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02850e+03 1.21337e+04 2.45517e+01 7.30409e+01 -9.14370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46241e+04 -1.51846e+04 -1.25986e+05 3.13610e+04 -9.46250e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 1.51118e+01 1.95050e-04 DD step 17448499 load imb.: force 17.4% Step Time Lambda 17448500 348970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26459e+03 1.21473e+04 2.52564e+01 7.79719e+01 -9.10543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53887e+04 -1.52791e+04 -1.26207e+05 3.11107e+04 -9.50963e+04 Temperature Pressure (bar) Constr. rmsd 2.97589e+02 5.47871e+01 1.88940e-04 DD step 17448999 load imb.: force 19.2% Step Time Lambda 17449000 348980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14266e+03 1.20367e+04 3.24721e+01 7.23675e+01 -9.14275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44098e+04 -1.50619e+04 -1.25615e+05 3.15909e+04 -9.40242e+04 Temperature Pressure (bar) Constr. rmsd 3.02183e+02 -7.24998e+01 1.97564e-04 DD step 17449499 load imb.: force 22.3% Step Time Lambda 17449500 348990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99401e+03 1.22141e+04 3.11980e+01 6.66230e+01 -9.15788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43125e+04 -1.52326e+04 -1.25818e+05 3.12203e+04 -9.45978e+04 Temperature Pressure (bar) Constr. rmsd 2.98637e+02 -3.89789e+01 1.96705e-04 DD step 17449999 load imb.: force 22.8% Step Time Lambda 17450000 349000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00239e+03 1.23837e+04 2.60456e+01 6.41503e+01 -9.15902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46355e+04 -1.54217e+04 -1.26171e+05 3.14439e+04 -9.47272e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 -5.14748e+01 1.99446e-04 DD step 17450499 load imb.: force 18.5% Step Time Lambda 17450500 349010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17954e+03 1.22538e+04 1.93967e+01 4.97121e+01 -9.12599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51463e+04 -1.53890e+04 -1.26293e+05 3.09535e+04 -9.53392e+04 Temperature Pressure (bar) Constr. rmsd 2.96085e+02 1.29277e+02 1.90344e-04 DD step 17450999 load imb.: force 18.4% Step Time Lambda 17451000 349020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15209e+03 1.22176e+04 4.17404e+01 5.43206e+01 -9.11351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46475e+04 -1.52725e+04 -1.25589e+05 3.13605e+04 -9.42288e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 8.59447e+00 1.93072e-04 DD step 17451499 load imb.: force 19.7% Step Time Lambda 17451500 349030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02869e+03 1.23333e+04 2.77219e+01 5.61713e+01 -9.11859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50076e+04 -1.50913e+04 -1.25839e+05 3.13094e+04 -9.45294e+04 Temperature Pressure (bar) Constr. rmsd 2.99490e+02 4.17938e+01 1.96059e-04 DD step 17451999 load imb.: force 16.8% Step Time Lambda 17452000 349040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97854e+03 1.22629e+04 2.55605e+01 5.47987e+01 -9.09894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49552e+04 -1.52990e+04 -1.25922e+05 3.08046e+04 -9.51171e+04 Temperature Pressure (bar) Constr. rmsd 2.94661e+02 3.80717e+01 1.91650e-04 DD step 17452499 load imb.: force 17.5% Step Time Lambda 17452500 349050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94544e+03 1.22285e+04 2.36057e+01 5.87291e+01 -9.08359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49140e+04 -1.52560e+04 -1.25750e+05 3.12262e+04 -9.45234e+04 Temperature Pressure (bar) Constr. rmsd 2.98694e+02 -1.62516e+01 2.03109e-04 DD step 17452999 load imb.: force 19.9% Step Time Lambda 17453000 349060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07407e+03 1.19845e+04 4.22895e+01 5.57211e+01 -9.07519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48187e+04 -1.51608e+04 -1.25575e+05 3.13216e+04 -9.42531e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 1.16602e+02 1.93000e-04 DD step 17453499 load imb.: force 18.3% Step Time Lambda 17453500 349070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96141e+03 1.21750e+04 3.08152e+01 5.67758e+01 -9.09743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51073e+04 -1.52077e+04 -1.26065e+05 3.15613e+04 -9.45040e+04 Temperature Pressure (bar) Constr. rmsd 3.01899e+02 4.23325e+00 1.97561e-04 DD step 17453999 load imb.: force 17.5% Step Time Lambda 17454000 349080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96990e+03 1.23506e+04 2.85794e+01 6.17159e+01 -9.09788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43533e+04 -1.52050e+04 -1.25126e+05 3.12223e+04 -9.39040e+04 Temperature Pressure (bar) Constr. rmsd 2.98657e+02 -5.98313e+01 1.91390e-04 DD step 17454499 load imb.: force 24.6% Step Time Lambda 17454500 349090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05374e+03 1.25101e+04 3.35435e+01 4.79266e+01 -9.16487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51924e+04 -1.52883e+04 -1.26484e+05 3.14065e+04 -9.50775e+04 Temperature Pressure (bar) Constr. rmsd 3.00419e+02 7.08340e+00 2.03137e-04 DD step 17454999 load imb.: force 17.9% Step Time Lambda 17455000 349100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04802e+03 1.23707e+04 3.53754e+01 6.40367e+01 -9.13160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47291e+04 -1.52501e+04 -1.25777e+05 3.17534e+04 -9.40237e+04 Temperature Pressure (bar) Constr. rmsd 3.03737e+02 -1.13862e+00 2.02619e-04 DD step 17455499 load imb.: force 19.5% Step Time Lambda 17455500 349110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16505e+03 1.22933e+04 3.02522e+01 6.82065e+01 -9.01913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48967e+04 -1.53281e+04 -1.24859e+05 3.12104e+04 -9.36489e+04 Temperature Pressure (bar) Constr. rmsd 2.98542e+02 5.51953e+00 1.93421e-04 DD step 17455999 load imb.: force 21.7% Step Time Lambda 17456000 349120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18205e+03 1.23221e+04 1.59618e+01 6.34125e+01 -9.06343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48729e+04 -1.53431e+04 -1.25267e+05 3.13842e+04 -9.38826e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 2.75189e+01 1.98675e-04 DD step 17456499 load imb.: force 19.1% Step Time Lambda 17456500 349130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17205e+03 1.24159e+04 2.28929e+01 6.49357e+01 -9.12867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56521e+04 -1.53855e+04 -1.26649e+05 3.13385e+04 -9.53100e+04 Temperature Pressure (bar) Constr. rmsd 2.99768e+02 8.40819e+01 1.93625e-04 DD step 17456999 load imb.: force 18.3% Step Time Lambda 17457000 349140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10986e+03 1.23662e+04 4.06252e+01 5.36460e+01 -9.12855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44713e+04 -1.52965e+04 -1.25483e+05 3.13168e+04 -9.41662e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 -8.90117e+01 1.89980e-04 DD step 17457499 load imb.: force 19.0% Step Time Lambda 17457500 349150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15286e+03 1.22760e+04 2.56949e+01 3.60322e+01 -9.15026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49195e+04 -1.52892e+04 -1.26221e+05 3.16900e+04 -9.45307e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 -2.60207e+01 1.84520e-04 DD step 17457999 load imb.: force 19.2% Step Time Lambda 17458000 349160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89287e+03 1.22250e+04 2.20526e+01 6.60564e+01 -9.07236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46565e+04 -1.50918e+04 -1.25266e+05 3.19997e+04 -9.32663e+04 Temperature Pressure (bar) Constr. rmsd 3.06092e+02 4.68783e+01 2.03496e-04 DD step 17458499 load imb.: force 21.2% Step Time Lambda 17458500 349170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20221e+03 1.25079e+04 2.37080e+01 5.67852e+01 -9.07566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47034e+04 -1.53317e+04 -1.25001e+05 3.10683e+04 -9.39328e+04 Temperature Pressure (bar) Constr. rmsd 2.97183e+02 4.81848e+01 1.83005e-04 DD step 17458999 load imb.: force 22.1% Step Time Lambda 17459000 349180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18674e+03 1.22558e+04 3.32698e+01 7.89871e+01 -9.14729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48164e+04 -1.52445e+04 -1.25979e+05 3.12828e+04 -9.46962e+04 Temperature Pressure (bar) Constr. rmsd 2.99235e+02 -8.54324e+01 1.91913e-04 DD step 17459499 load imb.: force 24.7% Step Time Lambda 17459500 349190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98495e+03 1.21023e+04 2.49364e+01 5.41134e+01 -9.04151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45577e+04 -1.51765e+04 -1.24983e+05 3.13632e+04 -9.36198e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 -2.56541e+01 1.94880e-04 DD step 17459999 load imb.: force 17.5% Step Time Lambda 17460000 349200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13870e+03 1.23642e+04 4.45284e+01 9.02439e+01 -9.11451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48002e+04 -1.53254e+04 -1.25633e+05 3.12014e+04 -9.44316e+04 Temperature Pressure (bar) Constr. rmsd 2.98456e+02 -1.10518e+02 2.01094e-04 DD step 17460499 load imb.: force 18.2% Step Time Lambda 17460500 349210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11277e+03 1.22245e+04 3.06152e+01 6.75949e+01 -9.06852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47532e+04 -1.50148e+04 -1.25018e+05 3.16638e+04 -9.33539e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 5.34034e+01 2.04454e-04 DD step 17460999 load imb.: force 19.7% Step Time Lambda 17461000 349220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32412e+03 1.23572e+04 2.90046e+01 5.35961e+01 -9.09593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59779e+04 -1.54134e+04 -1.26587e+05 3.15154e+04 -9.50712e+04 Temperature Pressure (bar) Constr. rmsd 3.01461e+02 1.13724e+02 2.12153e-04 DD step 17461499 load imb.: force 19.1% Step Time Lambda 17461500 349230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12372e+03 1.19711e+04 2.77554e+01 7.35448e+01 -9.10261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47311e+04 -1.51406e+04 -1.25702e+05 3.13598e+04 -9.43419e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 -1.74057e+00 1.94062e-04 DD step 17461999 load imb.: force 16.5% Step Time Lambda 17462000 349240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21972e+03 1.24114e+04 2.24299e+01 4.54389e+01 -9.10643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50253e+04 -1.52701e+04 -1.25661e+05 3.15007e+04 -9.41599e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 3.05293e+01 2.03255e-04 DD step 17462499 load imb.: force 17.8% Step Time Lambda 17462500 349250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13369e+03 1.25248e+04 2.96375e+01 3.99493e+01 -9.14901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46472e+04 -1.54369e+04 -1.25846e+05 3.15024e+04 -9.43438e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 -1.41957e+01 1.95405e-04 DD step 17462999 load imb.: force 21.0% Step Time Lambda 17463000 349260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91577e+03 1.23782e+04 3.29546e+01 5.69550e+01 -9.05301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54449e+04 -1.52602e+04 -1.25851e+05 3.15829e+04 -9.42685e+04 Temperature Pressure (bar) Constr. rmsd 3.02105e+02 -5.77799e+01 2.08473e-04 DD step 17463499 load imb.: force 16.4% Step Time Lambda 17463500 349270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09867e+03 1.24437e+04 3.39454e+01 7.97559e+01 -9.10751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54637e+04 -1.54015e+04 -1.26284e+05 3.14818e+04 -9.48024e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 -3.77224e+01 1.98248e-04 DD step 17463999 load imb.: force 21.1% Step Time Lambda 17464000 349280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86372e+03 1.21531e+04 1.08914e+01 6.90044e+01 -9.17999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46247e+04 -1.51396e+04 -1.26467e+05 3.13118e+04 -9.51556e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 -5.55175e+01 2.09105e-04 DD step 17464499 load imb.: force 19.0% Step Time Lambda 17464500 349290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06458e+03 1.22449e+04 1.84368e+01 8.99253e+01 -9.10924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54795e+04 -1.52747e+04 -1.26429e+05 3.16316e+04 -9.47972e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 5.51493e+01 1.99138e-04 DD step 17464999 load imb.: force 19.0% Step Time Lambda 17465000 349300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13054e+03 1.20157e+04 4.23430e+01 7.84551e+01 -9.10651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46307e+04 -1.52467e+04 -1.25675e+05 3.07834e+04 -9.48920e+04 Temperature Pressure (bar) Constr. rmsd 2.94458e+02 7.99496e+01 1.82203e-04 DD step 17465499 load imb.: force 18.9% Step Time Lambda 17465500 349310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16980e+03 1.24645e+04 2.12088e+01 5.27872e+01 -9.10213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53886e+04 -1.52980e+04 -1.26000e+05 3.18572e+04 -9.41423e+04 Temperature Pressure (bar) Constr. rmsd 3.04730e+02 -1.64185e+01 2.01011e-04 DD step 17465999 load imb.: force 21.2% Step Time Lambda 17466000 349320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99380e+03 1.23721e+04 3.34296e+01 4.08548e+01 -9.11503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55310e+04 -1.53587e+04 -1.26600e+05 3.11391e+04 -9.54607e+04 Temperature Pressure (bar) Constr. rmsd 2.97861e+02 -1.28325e+02 1.95758e-04 DD step 17466499 load imb.: force 18.9% Step Time Lambda 17466500 349330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81366e+03 1.23091e+04 3.12854e+01 5.88751e+01 -9.07175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57966e+04 -1.52262e+04 -1.26528e+05 3.13944e+04 -9.51331e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 1.19902e+02 2.01489e-04 DD step 17466999 load imb.: force 20.2% Step Time Lambda 17467000 349340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14486e+03 1.21351e+04 4.09578e+01 5.42067e+01 -9.10056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46029e+04 -1.53115e+04 -1.25545e+05 3.08416e+04 -9.47033e+04 Temperature Pressure (bar) Constr. rmsd 2.95015e+02 -4.85095e+01 1.88473e-04 DD step 17467499 load imb.: force 20.5% Step Time Lambda 17467500 349350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02027e+03 1.22032e+04 3.33334e+01 6.09620e+01 -9.13006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50057e+04 -1.52414e+04 -1.26230e+05 3.11478e+04 -9.50820e+04 Temperature Pressure (bar) Constr. rmsd 2.97944e+02 4.40503e+01 2.02082e-04 DD step 17467999 load imb.: force 23.0% Step Time Lambda 17468000 349360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04997e+03 1.23918e+04 2.81717e+01 6.82768e+01 -9.11490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48788e+04 -1.52300e+04 -1.25720e+05 3.14769e+04 -9.42427e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 6.49712e+01 1.94611e-04 DD step 17468499 load imb.: force 18.0% Step Time Lambda 17468500 349370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99311e+03 1.22907e+04 2.80314e+01 6.96585e+01 -9.05955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49774e+04 -1.53344e+04 -1.25526e+05 3.15018e+04 -9.40240e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 -1.57067e+01 2.01519e-04 DD step 17468999 load imb.: force 19.8% Step Time Lambda 17469000 349380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20284e+03 1.23002e+04 5.59206e+01 5.99829e+01 -9.12562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53242e+04 -1.53491e+04 -1.26311e+05 3.13188e+04 -9.49917e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 2.72938e+01 1.88878e-04 DD step 17469499 load imb.: force 24.2% Step Time Lambda 17469500 349390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79561e+03 1.21067e+04 2.52874e+01 6.37018e+01 -9.10390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44220e+04 -1.49676e+04 -1.25437e+05 3.11247e+04 -9.43126e+04 Temperature Pressure (bar) Constr. rmsd 2.97723e+02 -8.83459e+00 1.98972e-04 DD step 17469999 load imb.: force 19.4% Step Time Lambda 17470000 349400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86683e+03 1.25279e+04 2.42809e+01 7.64962e+01 -9.11535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46863e+04 -1.53371e+04 -1.25681e+05 3.16260e+04 -9.40554e+04 Temperature Pressure (bar) Constr. rmsd 3.02518e+02 -5.58124e+01 1.98761e-04 DD step 17470499 load imb.: force 20.0% Step Time Lambda 17470500 349410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02963e+03 1.20428e+04 2.33606e+01 6.10684e+01 -9.10965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38501e+04 -1.50831e+04 -1.24873e+05 3.16524e+04 -9.32205e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 1.99831e+01 2.02868e-04 DD step 17470999 load imb.: force 16.9% Step Time Lambda 17471000 349420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92420e+03 1.23317e+04 4.48057e+01 8.99396e+01 -9.10404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54028e+04 -1.52072e+04 -1.26260e+05 3.17148e+04 -9.45450e+04 Temperature Pressure (bar) Constr. rmsd 3.03368e+02 5.85850e+01 1.96814e-04 DD step 17471499 load imb.: force 20.6% Step Time Lambda 17471500 349430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85420e+03 1.22260e+04 2.11684e+01 5.90726e+01 -9.09107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49513e+04 -1.50794e+04 -1.25781e+05 3.13760e+04 -9.44049e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 8.83850e+01 1.81925e-04 DD step 17471999 load imb.: force 18.8% Step Time Lambda 17472000 349440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11437e+03 1.24273e+04 5.81089e+01 7.09587e+01 -9.08473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49737e+04 -1.53733e+04 -1.25524e+05 3.12476e+04 -9.42760e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 -7.13562e+01 1.89023e-04 DD step 17472499 load imb.: force 19.0% Step Time Lambda 17472500 349450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24594e+03 1.24102e+04 3.23396e+01 5.57337e+01 -9.08871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45851e+04 -1.54559e+04 -1.25184e+05 3.18298e+04 -9.33542e+04 Temperature Pressure (bar) Constr. rmsd 3.04467e+02 6.88005e+01 1.96568e-04 DD step 17472999 load imb.: force 19.9% Step Time Lambda 17473000 349460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25300e+03 1.23157e+04 3.49412e+01 5.95729e+01 -9.15222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50181e+04 -1.54165e+04 -1.26294e+05 3.16496e+04 -9.46440e+04 Temperature Pressure (bar) Constr. rmsd 3.02744e+02 -3.61098e+01 2.06429e-04 DD step 17473499 load imb.: force 20.1% Step Time Lambda 17473500 349470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81935e+03 1.21747e+04 2.09318e+01 5.01694e+01 -9.11754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45450e+04 -1.51379e+04 -1.25793e+05 3.07355e+04 -9.50576e+04 Temperature Pressure (bar) Constr. rmsd 2.94000e+02 -7.65998e+01 1.90879e-04 DD step 17473999 load imb.: force 17.6% Step Time Lambda 17474000 349480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22617e+03 1.23230e+04 2.94304e+01 6.98618e+01 -9.08818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52410e+04 -1.53839e+04 -1.25858e+05 3.16892e+04 -9.41690e+04 Temperature Pressure (bar) Constr. rmsd 3.03123e+02 -6.90140e+01 1.95038e-04 DD step 17474499 load imb.: force 16.4% Step Time Lambda 17474500 349490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18595e+03 1.24479e+04 2.65613e+01 5.55266e+01 -9.10142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49969e+04 -1.52667e+04 -1.25562e+05 3.13300e+04 -9.42318e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 -8.49590e+01 1.93340e-04 DD step 17474999 load imb.: force 21.8% Step Time Lambda 17475000 349500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94999e+03 1.22888e+04 4.20698e+01 6.37821e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46370e+04 -1.51604e+04 -1.25510e+05 3.15488e+04 -9.39613e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 -4.53862e+01 2.06280e-04 DD step 17475499 load imb.: force 18.0% Step Time Lambda 17475500 349510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17086e+03 1.21897e+04 3.25887e+01 8.36805e+01 -9.13856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42070e+04 -1.52385e+04 -1.25354e+05 3.16470e+04 -9.37074e+04 Temperature Pressure (bar) Constr. rmsd 3.02719e+02 1.59842e+00 2.04276e-04 DD step 17475999 load imb.: force 21.7% Step Time Lambda 17476000 349520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94431e+03 1.21846e+04 3.76289e+01 6.48287e+01 -9.08578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48283e+04 -1.52184e+04 -1.25673e+05 3.15669e+04 -9.41062e+04 Temperature Pressure (bar) Constr. rmsd 3.01953e+02 4.81949e+01 1.99573e-04 DD step 17476499 load imb.: force 19.5% Step Time Lambda 17476500 349530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18947e+03 1.21271e+04 3.99621e+01 7.67907e+01 -9.06687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48335e+04 -1.53004e+04 -1.25369e+05 3.13234e+04 -9.40459e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 1.19988e+02 1.95795e-04 DD step 17476999 load imb.: force 17.6% Step Time Lambda 17477000 349540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22463e+03 1.23896e+04 2.81593e+01 7.99650e+01 -9.09526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52722e+04 -1.54167e+04 -1.25919e+05 3.10605e+04 -9.48585e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 4.28792e+01 1.96480e-04 DD step 17477499 load imb.: force 18.9% Step Time Lambda 17477500 349550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02074e+03 1.21741e+04 2.56637e+01 7.01663e+01 -9.10615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46029e+04 -1.52734e+04 -1.25647e+05 3.12424e+04 -9.44047e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 -2.96056e+01 1.87919e-04 DD step 17477999 load imb.: force 19.5% Step Time Lambda 17478000 349560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94787e+03 1.22140e+04 4.05949e+01 4.83551e+01 -9.09119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43109e+04 -1.53171e+04 -1.25289e+05 3.13142e+04 -9.39749e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 -7.50949e+01 1.97988e-04 DD step 17478499 load imb.: force 17.8% Step Time Lambda 17478500 349570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00416e+03 1.23015e+04 3.59790e+01 5.46907e+01 -9.13142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51044e+04 -1.52808e+04 -1.26303e+05 3.16657e+04 -9.46374e+04 Temperature Pressure (bar) Constr. rmsd 3.02898e+02 -1.00839e+01 2.03071e-04 DD step 17478999 load imb.: force 19.5% Step Time Lambda 17479000 349580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16228e+03 1.22848e+04 3.06403e+01 6.54655e+01 -9.17197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45249e+04 -1.52961e+04 -1.25997e+05 3.12609e+04 -9.47365e+04 Temperature Pressure (bar) Constr. rmsd 2.99026e+02 -8.19806e+01 1.90010e-04 DD step 17479499 load imb.: force 21.5% Step Time Lambda 17479500 349590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05275e+03 1.22393e+04 3.10455e+01 5.60311e+01 -9.13651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46036e+04 -1.51234e+04 -1.25713e+05 3.14904e+04 -9.42226e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 -3.04093e+01 1.92726e-04 DD step 17479999 load imb.: force 22.2% Step Time Lambda 17480000 349600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04127e+03 1.22700e+04 2.94790e+01 5.46689e+01 -9.12149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47242e+04 -1.53970e+04 -1.25941e+05 3.13541e+04 -9.45865e+04 Temperature Pressure (bar) Constr. rmsd 2.99918e+02 -1.12577e+01 1.95946e-04 DD step 17480499 load imb.: force 19.1% Step Time Lambda 17480500 349610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98507e+03 1.23356e+04 1.35728e+01 3.94389e+01 -9.10979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48378e+04 -1.53275e+04 -1.25890e+05 3.13652e+04 -9.45244e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 -6.48654e+01 1.91802e-04 DD step 17480999 load imb.: force 20.0% Step Time Lambda 17481000 349620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02676e+03 1.22197e+04 3.73759e+01 5.08271e+01 -9.14000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43466e+04 -1.52771e+04 -1.25689e+05 3.15718e+04 -9.41174e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 -9.38380e+01 2.06171e-04 DD step 17481499 load imb.: force 19.2% Step Time Lambda 17481500 349630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04717e+03 1.23593e+04 3.21780e+01 4.56597e+01 -9.13161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53439e+04 -1.53561e+04 -1.26532e+05 3.11431e+04 -9.53887e+04 Temperature Pressure (bar) Constr. rmsd 2.97899e+02 3.22473e+01 2.10719e-04 DD step 17481999 load imb.: force 18.6% Step Time Lambda 17482000 349640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22240e+03 1.23727e+04 2.19700e+01 4.98848e+01 -9.12833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50906e+04 -1.53626e+04 -1.26069e+05 3.15345e+04 -9.45350e+04 Temperature Pressure (bar) Constr. rmsd 3.01643e+02 -6.80208e+00 2.00537e-04 DD step 17482499 load imb.: force 21.9% Step Time Lambda 17482500 349650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97514e+03 1.22753e+04 2.39039e+01 5.70879e+01 -9.10638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47689e+04 -1.52977e+04 -1.25799e+05 3.15723e+04 -9.42266e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 3.08086e+01 1.94791e-04 DD step 17482999 load imb.: force 18.5% Step Time Lambda 17483000 349660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03933e+03 1.22680e+04 3.36618e+01 7.49806e+01 -9.12192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45385e+04 -1.52863e+04 -1.25628e+05 3.13250e+04 -9.43031e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 -1.86257e+01 2.01122e-04 DD step 17483499 load imb.: force 18.8% Step Time Lambda 17483500 349670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92942e+03 1.23725e+04 3.58658e+01 4.49572e+01 -9.08323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49980e+04 -1.52686e+04 -1.25716e+05 3.18306e+04 -9.38856e+04 Temperature Pressure (bar) Constr. rmsd 3.04475e+02 2.66791e+01 1.99766e-04 DD step 17483999 load imb.: force 19.0% Step Time Lambda 17484000 349680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99809e+03 1.21618e+04 2.30424e+01 4.46518e+01 -9.13376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44887e+04 -1.53038e+04 -1.25903e+05 3.13936e+04 -9.45090e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 -4.50262e+01 1.96817e-04 DD step 17484499 load imb.: force 18.3% Step Time Lambda 17484500 349690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97210e+03 1.20071e+04 1.92068e+01 7.71465e+01 -9.07893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45197e+04 -1.51094e+04 -1.25343e+05 3.13456e+04 -9.39972e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 2.87047e+01 2.14470e-04 DD step 17484999 load imb.: force 19.0% Step Time Lambda 17485000 349700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96838e+03 1.23484e+04 2.35798e+01 6.54138e+01 -9.11504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46898e+04 -1.51832e+04 -1.25618e+05 3.13880e+04 -9.42295e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 1.05754e+01 1.86666e-04 DD step 17485499 load imb.: force 19.4% Step Time Lambda 17485500 349710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90579e+03 1.23657e+04 3.51358e+01 9.85608e+01 -9.11137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50385e+04 -1.52404e+04 -1.25987e+05 3.14937e+04 -9.44937e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 1.02238e-01 2.04966e-04 DD step 17485999 load imb.: force 23.9% Step Time Lambda 17486000 349720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05217e+03 1.20732e+04 2.25614e+01 8.37632e+01 -9.19990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42770e+04 -1.51545e+04 -1.26199e+05 3.12973e+04 -9.49015e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 -2.39092e+01 1.98159e-04 DD step 17486499 load imb.: force 16.9% Step Time Lambda 17486500 349730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96389e+03 1.23926e+04 3.00049e+01 5.33512e+01 -9.13215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50185e+04 -1.52222e+04 -1.26122e+05 3.17096e+04 -9.44127e+04 Temperature Pressure (bar) Constr. rmsd 3.03318e+02 2.63450e+01 2.02895e-04 DD step 17486999 load imb.: force 17.4% Step Time Lambda 17487000 349740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17211e+03 1.23388e+04 1.14344e+01 5.53839e+01 -9.14505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48080e+04 -1.53630e+04 -1.26044e+05 3.11844e+04 -9.48594e+04 Temperature Pressure (bar) Constr. rmsd 2.98294e+02 -1.14512e+02 1.95978e-04 DD step 17487499 load imb.: force 18.2% Step Time Lambda 17487500 349750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98170e+03 1.23235e+04 2.80484e+01 5.39929e+01 -9.12376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42835e+04 -1.52179e+04 -1.25352e+05 3.14893e+04 -9.38624e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 -4.85417e+01 1.96436e-04 DD step 17487999 load imb.: force 20.7% Step Time Lambda 17488000 349760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17613e+03 1.23336e+04 4.75359e+01 8.45843e+01 -9.09302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49361e+04 -1.53713e+04 -1.25596e+05 3.09243e+04 -9.46714e+04 Temperature Pressure (bar) Constr. rmsd 2.95806e+02 8.56271e+01 1.91869e-04 DD step 17488499 load imb.: force 23.9% Step Time Lambda 17488500 349770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20887e+03 1.22841e+04 2.34861e+01 5.50851e+01 -9.09586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43755e+04 -1.52285e+04 -1.24991e+05 3.13127e+04 -9.36783e+04 Temperature Pressure (bar) Constr. rmsd 2.99521e+02 4.33986e+01 2.04380e-04 DD step 17488999 load imb.: force 18.5% Step Time Lambda 17489000 349780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84822e+03 1.21880e+04 2.10570e+01 5.60331e+01 -9.10421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46501e+04 -1.52033e+04 -1.25782e+05 3.16665e+04 -9.41156e+04 Temperature Pressure (bar) Constr. rmsd 3.02905e+02 7.45920e+01 2.00584e-04 DD step 17489499 load imb.: force 19.8% Step Time Lambda 17489500 349790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90057e+03 1.21826e+04 4.73441e+01 6.69179e+01 -9.09220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45613e+04 -1.51502e+04 -1.25436e+05 3.13187e+04 -9.41174e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 -2.85163e+01 1.93478e-04 DD step 17489999 load imb.: force 18.7% Step Time Lambda 17490000 349800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22133e+03 1.21912e+04 4.00504e+01 3.72688e+01 -9.07653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45587e+04 -1.53353e+04 -1.25169e+05 3.12649e+04 -9.39045e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 2.58963e+00 2.18316e-04 DD step 17490499 load imb.: force 19.2% Step Time Lambda 17490500 349810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16024e+03 1.22930e+04 1.44081e+01 5.61257e+01 -9.12815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45581e+04 -1.54535e+04 -1.25769e+05 3.16150e+04 -9.41543e+04 Temperature Pressure (bar) Constr. rmsd 3.02413e+02 -4.67887e+01 1.89213e-04 DD step 17490999 load imb.: force 19.3% Step Time Lambda 17491000 349820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06210e+03 1.23904e+04 2.71790e+01 6.25396e+01 -9.11647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46477e+04 -1.52415e+04 -1.25512e+05 3.09670e+04 -9.45446e+04 Temperature Pressure (bar) Constr. rmsd 2.96215e+02 -1.00932e+01 1.78756e-04 DD step 17491499 load imb.: force 18.7% Step Time Lambda 17491500 349830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16495e+03 1.21783e+04 1.20188e+01 5.80063e+01 -9.07882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50965e+04 -1.54222e+04 -1.25894e+05 3.14432e+04 -9.44504e+04 Temperature Pressure (bar) Constr. rmsd 3.00769e+02 -1.09904e+01 2.05636e-04 DD step 17491999 load imb.: force 19.5% Step Time Lambda 17492000 349840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04344e+03 1.24125e+04 3.86671e+01 6.96198e+01 -9.14553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50051e+04 -1.53302e+04 -1.26226e+05 3.14994e+04 -9.47269e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 -2.04458e+01 2.07323e-04 DD step 17492499 load imb.: force 18.0% Step Time Lambda 17492500 349850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08674e+03 1.21738e+04 3.36183e+01 8.35449e+01 -9.05308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56089e+04 -1.52715e+04 -1.26034e+05 3.13764e+04 -9.46571e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 7.39350e+01 1.87211e-04 DD step 17492999 load imb.: force 22.2% Step Time Lambda 17493000 349860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93446e+03 1.23189e+04 2.96959e+01 5.82766e+01 -9.13911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45691e+04 -1.52287e+04 -1.25848e+05 3.15668e+04 -9.42808e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 -3.03426e+01 1.99785e-04 DD step 17493499 load imb.: force 20.0% Step Time Lambda 17493500 349870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22882e+03 1.21825e+04 2.50572e+01 6.80136e+01 -9.17985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47549e+04 -1.53347e+04 -1.26384e+05 3.16621e+04 -9.47215e+04 Temperature Pressure (bar) Constr. rmsd 3.02863e+02 3.74269e+00 2.00705e-04 DD step 17493999 load imb.: force 17.8% Step Time Lambda 17494000 349880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91600e+03 1.23777e+04 1.92033e+01 5.43719e+01 -9.02364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52409e+04 -1.53800e+04 -1.25490e+05 3.15362e+04 -9.39538e+04 Temperature Pressure (bar) Constr. rmsd 3.01660e+02 6.29332e+01 2.00238e-04 DD step 17494499 load imb.: force 19.2% Step Time Lambda 17494500 349890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02719e+03 1.22680e+04 4.16208e+01 8.22994e+01 -9.13089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45088e+04 -1.52801e+04 -1.25679e+05 3.15080e+04 -9.41707e+04 Temperature Pressure (bar) Constr. rmsd 3.01389e+02 -1.13352e+01 1.99031e-04 DD step 17494999 load imb.: force 22.2% Step Time Lambda 17495000 349900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23792e+03 1.22880e+04 2.64386e+01 7.54540e+01 -9.14772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48619e+04 -1.52858e+04 -1.25997e+05 3.10722e+04 -9.49248e+04 Temperature Pressure (bar) Constr. rmsd 2.97221e+02 2.83710e+01 1.96013e-04 DD step 17495499 load imb.: force 20.3% Step Time Lambda 17495500 349910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10386e+03 1.21891e+04 2.31493e+01 7.06132e+01 -9.06222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47359e+04 -1.52482e+04 -1.25220e+05 3.14274e+04 -9.37922e+04 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 4.15057e+01 1.87053e-04 DD step 17495999 load imb.: force 19.6% Step Time Lambda 17496000 349920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22062e+03 1.23428e+04 1.79990e+01 7.26545e+01 -9.04519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53013e+04 -1.54775e+04 -1.25577e+05 3.16785e+04 -9.38982e+04 Temperature Pressure (bar) Constr. rmsd 3.03020e+02 2.76864e+01 1.97055e-04 DD step 17496499 load imb.: force 19.2% Step Time Lambda 17496500 349930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91465e+03 1.21578e+04 2.50366e+01 6.13283e+01 -9.02876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45174e+04 -1.51364e+04 -1.24783e+05 3.11881e+04 -9.35945e+04 Temperature Pressure (bar) Constr. rmsd 2.98329e+02 5.55508e+00 2.07916e-04 DD step 17496999 load imb.: force 20.0% Step Time Lambda 17497000 349940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91649e+03 1.21896e+04 4.28383e+01 5.58898e+01 -9.11995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46357e+04 -1.52064e+04 -1.25837e+05 3.12911e+04 -9.45456e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 -8.11305e+01 1.90233e-04 DD step 17497499 load imb.: force 21.3% Step Time Lambda 17497500 349950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11891e+03 1.22152e+04 4.18984e+01 4.82588e+01 -9.13762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49778e+04 -1.52679e+04 -1.26198e+05 3.17782e+04 -9.44195e+04 Temperature Pressure (bar) Constr. rmsd 3.03974e+02 1.19961e+02 1.99833e-04 DD step 17497999 load imb.: force 18.1% Step Time Lambda 17498000 349960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16348e+03 1.23462e+04 2.61138e+01 4.34653e+01 -9.07833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49285e+04 -1.52557e+04 -1.25388e+05 3.11923e+04 -9.41959e+04 Temperature Pressure (bar) Constr. rmsd 2.98370e+02 -2.91575e+01 2.02696e-04 DD step 17498499 load imb.: force 16.7% Step Time Lambda 17498500 349970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22587e+03 1.23116e+04 3.08540e+01 5.20070e+01 -9.09574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51536e+04 -1.52598e+04 -1.25751e+05 3.17035e+04 -9.40471e+04 Temperature Pressure (bar) Constr. rmsd 3.03259e+02 1.02634e+01 1.92519e-04 DD step 17498999 load imb.: force 17.8% Step Time Lambda 17499000 349980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95736e+03 1.25064e+04 2.42691e+01 5.78224e+01 -9.12680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51126e+04 -1.54566e+04 -1.26291e+05 3.11592e+04 -9.51323e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 -7.13618e+01 1.82813e-04 DD step 17499499 load imb.: force 25.6% Step Time Lambda 17499500 349990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09990e+03 1.23423e+04 2.99729e+01 6.67235e+01 -9.14506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45590e+04 -1.51879e+04 -1.25659e+05 3.14719e+04 -9.41868e+04 Temperature Pressure (bar) Constr. rmsd 3.01044e+02 -2.09215e+01 1.96423e-04 DD step 17499999 load imb.: force 18.1% Step Time Lambda 17500000 350000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02797e+03 1.23154e+04 2.90949e+01 7.59381e+01 -9.08419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45642e+04 -1.51268e+04 -1.25085e+05 3.10503e+04 -9.40343e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 -7.35808e+01 1.89124e-04 DD step 17500499 load imb.: force 21.6% Step Time Lambda 17500500 350010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00835e+03 1.21070e+04 3.20466e+01 8.92448e+01 -9.16988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40524e+04 -1.51489e+04 -1.25663e+05 3.15672e+04 -9.40962e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 -8.37013e+00 1.92059e-04 DD step 17500999 load imb.: force 20.7% Step Time Lambda 17501000 350020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06106e+03 1.24371e+04 2.30894e+01 6.15598e+01 -9.10834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47584e+04 -1.54443e+04 -1.25703e+05 3.09522e+04 -9.47511e+04 Temperature Pressure (bar) Constr. rmsd 2.96073e+02 1.05746e+02 1.89960e-04 DD step 17501499 load imb.: force 18.1% Step Time Lambda 17501500 350030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13651e+03 1.21769e+04 2.15977e+01 4.45667e+01 -9.08300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45686e+04 -1.52081e+04 -1.25227e+05 3.15987e+04 -9.36284e+04 Temperature Pressure (bar) Constr. rmsd 3.02257e+02 3.82709e+01 2.07986e-04 DD step 17501999 load imb.: force 18.4% Step Time Lambda 17502000 350040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95481e+03 1.23291e+04 2.29898e+01 4.41106e+01 -9.11790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45589e+04 -1.52711e+04 -1.25658e+05 3.09806e+04 -9.46774e+04 Temperature Pressure (bar) Constr. rmsd 2.96345e+02 9.17994e+00 1.90725e-04 DD step 17502499 load imb.: force 20.4% Step Time Lambda 17502500 350050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87760e+03 1.24054e+04 2.38972e+01 6.02030e+01 -9.09707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51590e+04 -1.52129e+04 -1.25976e+05 3.14010e+04 -9.45745e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 1.62090e+01 1.88070e-04 DD step 17502999 load imb.: force 18.8% Step Time Lambda 17503000 350060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22974e+03 1.20672e+04 3.38102e+01 5.94210e+01 -9.10733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45821e+04 -1.51820e+04 -1.25447e+05 3.13579e+04 -9.40893e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 -4.52363e+01 1.84914e-04 DD step 17503499 load imb.: force 19.1% Step Time Lambda 17503500 350070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96509e+03 1.25029e+04 1.10301e+01 5.50307e+01 -9.15393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53635e+04 -1.54040e+04 -1.26773e+05 3.13807e+04 -9.53920e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 6.93487e+01 1.90120e-04 DD step 17503999 load imb.: force 17.3% Step Time Lambda 17504000 350080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02734e+03 1.21424e+04 5.62649e+01 6.12883e+01 -9.10327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41458e+04 -1.51285e+04 -1.25020e+05 3.15143e+04 -9.35054e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 -6.09062e+01 2.09258e-04 DD step 17504499 load imb.: force 24.3% Step Time Lambda 17504500 350090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02391e+03 1.20181e+04 5.47664e+01 5.86795e+01 -9.09306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44083e+04 -1.51479e+04 -1.25331e+05 3.16420e+04 -9.36893e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 -5.96518e+01 2.03900e-04 DD step 17504999 load imb.: force 19.1% Step Time Lambda 17505000 350100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04758e+03 1.21895e+04 2.61821e+01 5.64883e+01 -9.14652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48145e+04 -1.52174e+04 -1.26177e+05 3.08902e+04 -9.52872e+04 Temperature Pressure (bar) Constr. rmsd 2.95480e+02 -1.54760e+01 1.82433e-04 DD step 17505499 load imb.: force 22.2% Step Time Lambda 17505500 350110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92904e+03 1.22218e+04 3.43049e+01 6.40893e+01 -9.06557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52465e+04 -1.51765e+04 -1.25829e+05 3.13355e+04 -9.44940e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 4.39381e+01 1.84868e-04 DD step 17505999 load imb.: force 21.2% Step Time Lambda 17506000 350120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12778e+03 1.20573e+04 2.57124e+01 6.44811e+01 -9.12488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43172e+04 -1.51577e+04 -1.25448e+05 3.09701e+04 -9.44783e+04 Temperature Pressure (bar) Constr. rmsd 2.96244e+02 -2.91162e+01 1.98472e-04 DD step 17506499 load imb.: force 18.9% Step Time Lambda 17506500 350130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07456e+03 1.24988e+04 4.16645e+01 4.87218e+01 -9.14463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48770e+04 -1.53285e+04 -1.25988e+05 3.14305e+04 -9.45576e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 -3.00559e+01 2.06777e-04 DD step 17506999 load imb.: force 20.2% Step Time Lambda 17507000 350140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08565e+03 1.22640e+04 4.86578e+01 7.89131e+01 -9.13828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56963e+04 -1.51613e+04 -1.26763e+05 3.15054e+04 -9.52578e+04 Temperature Pressure (bar) Constr. rmsd 3.01364e+02 2.57049e+01 2.04863e-04 DD step 17507499 load imb.: force 18.0% Step Time Lambda 17507500 350150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81883e+03 1.24839e+04 3.22304e+01 7.23832e+01 -9.08377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44981e+04 -1.52564e+04 -1.25185e+05 3.13991e+04 -9.37858e+04 Temperature Pressure (bar) Constr. rmsd 3.00348e+02 1.43764e+01 2.01265e-04 DD step 17507999 load imb.: force 20.7% Step Time Lambda 17508000 350160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97667e+03 1.22101e+04 3.01411e+01 5.31439e+01 -9.10397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51204e+04 -1.51561e+04 -1.26046e+05 3.14765e+04 -9.45696e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 -5.20846e+01 1.93604e-04 DD step 17508499 load imb.: force 18.9% Step Time Lambda 17508500 350170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97869e+03 1.22523e+04 4.40049e+01 6.81110e+01 -9.08785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50400e+04 -1.54392e+04 -1.26015e+05 3.12789e+04 -9.47356e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 4.87562e+01 1.92634e-04 DD step 17508999 load imb.: force 20.4% Step Time Lambda 17509000 350180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02627e+03 1.23779e+04 2.78742e+01 4.33214e+01 -9.10235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50289e+04 -1.52439e+04 -1.25821e+05 3.21040e+04 -9.37170e+04 Temperature Pressure (bar) Constr. rmsd 3.07090e+02 1.84097e+01 1.93327e-04 DD step 17509499 load imb.: force 22.4% Step Time Lambda 17509500 350190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19128e+03 1.22394e+04 2.16712e+01 5.98466e+01 -9.10911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47115e+04 -1.53892e+04 -1.25680e+05 3.13824e+04 -9.42972e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 8.69829e+01 2.03649e-04 DD step 17509999 load imb.: force 20.1% Step Time Lambda 17510000 350200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22900e+03 1.21704e+04 3.66074e+01 5.13541e+01 -9.07101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46254e+04 -1.53615e+04 -1.25210e+05 3.14533e+04 -9.37562e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 -3.81962e+01 1.93611e-04 DD step 17510499 load imb.: force 18.6% Step Time Lambda 17510500 350210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04576e+03 1.20642e+04 3.13357e+01 9.42574e+01 -9.08822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49018e+04 -1.52558e+04 -1.25804e+05 3.14423e+04 -9.43620e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 8.80670e+01 1.88200e-04 DD step 17510999 load imb.: force 16.4% Step Time Lambda 17511000 350220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20685e+03 1.23215e+04 2.01765e+01 5.55326e+01 -9.09563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50358e+04 -1.52206e+04 -1.25609e+05 3.11361e+04 -9.44725e+04 Temperature Pressure (bar) Constr. rmsd 2.97832e+02 -8.68466e+01 1.89599e-04 DD step 17511499 load imb.: force 19.5% Step Time Lambda 17511500 350230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13734e+03 1.21362e+04 2.23929e+01 8.92487e+01 -9.07793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53685e+04 -1.52691e+04 -1.26032e+05 3.12803e+04 -9.47513e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 7.05668e+01 1.93888e-04 DD step 17511999 load imb.: force 18.2% Step Time Lambda 17512000 350240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04069e+03 1.22294e+04 3.38350e+01 8.93291e+01 -9.10964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48615e+04 -1.52123e+04 -1.25777e+05 3.14725e+04 -9.43045e+04 Temperature Pressure (bar) Constr. rmsd 3.01050e+02 7.66393e+00 1.94142e-04 DD step 17512499 load imb.: force 21.6% Step Time Lambda 17512500 350250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16469e+03 1.24807e+04 3.37687e+01 6.53051e+01 -9.07552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51550e+04 -1.54184e+04 -1.25584e+05 3.11200e+04 -9.44641e+04 Temperature Pressure (bar) Constr. rmsd 2.97678e+02 -1.13184e+02 1.93797e-04 DD step 17512999 load imb.: force 19.9% Step Time Lambda 17513000 350260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08721e+03 1.22673e+04 3.34697e+01 5.29694e+01 -9.07324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49143e+04 -1.52654e+04 -1.25471e+05 3.10915e+04 -9.43797e+04 Temperature Pressure (bar) Constr. rmsd 2.97405e+02 -1.55534e+01 1.97176e-04 DD step 17513499 load imb.: force 19.7% Step Time Lambda 17513500 350270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19237e+03 1.22263e+04 3.75160e+01 1.19794e+02 -9.16538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44501e+04 -1.53051e+04 -1.25833e+05 3.13357e+04 -9.44973e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 -8.93494e+01 2.03062e-04 DD step 17513999 load imb.: force 18.4% Step Time Lambda 17514000 350280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18356e+03 1.23098e+04 3.80568e+01 6.85594e+01 -9.14144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48334e+04 -1.52856e+04 -1.25933e+05 3.13893e+04 -9.45441e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 1.37041e+01 2.05317e-04 DD step 17514499 load imb.: force 22.7% Step Time Lambda 17514500 350290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01795e+03 1.20765e+04 3.82411e+01 5.37620e+01 -9.10788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47871e+04 -1.53329e+04 -1.26012e+05 3.14446e+04 -9.45677e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 1.21061e+02 1.95728e-04 DD step 17514999 load imb.: force 20.2% Step Time Lambda 17515000 350300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15260e+03 1.24672e+04 3.06049e+01 5.10552e+01 -9.13255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46911e+04 -1.54032e+04 -1.25718e+05 3.12752e+04 -9.44430e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 -2.17532e+01 2.20069e-04 DD step 17515499 load imb.: force 22.2% Step Time Lambda 17515500 350310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01241e+03 1.22347e+04 3.46082e+01 6.54768e+01 -9.12486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51000e+04 -1.53318e+04 -1.26333e+05 3.08570e+04 -9.54762e+04 Temperature Pressure (bar) Constr. rmsd 2.95163e+02 -7.31925e+01 1.83146e-04 DD step 17515999 load imb.: force 19.1% Step Time Lambda 17516000 350320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94670e+03 1.24493e+04 3.54956e+01 4.71093e+01 -9.07391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59807e+04 -1.53223e+04 -1.26563e+05 3.12855e+04 -9.52780e+04 Temperature Pressure (bar) Constr. rmsd 2.99261e+02 1.30762e+02 2.04904e-04 DD step 17516499 load imb.: force 20.3% Step Time Lambda 17516500 350330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83963e+03 1.22724e+04 3.21320e+01 7.04901e+01 -9.10660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47086e+04 -1.53041e+04 -1.25864e+05 3.11659e+04 -9.46983e+04 Temperature Pressure (bar) Constr. rmsd 2.98117e+02 5.27386e+01 1.90119e-04 DD step 17516999 load imb.: force 18.5% Step Time Lambda 17517000 350340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98972e+03 1.24582e+04 4.33201e+01 6.28910e+01 -9.13348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43905e+04 -1.52898e+04 -1.25461e+05 3.12801e+04 -9.41809e+04 Temperature Pressure (bar) Constr. rmsd 2.99210e+02 -2.24635e+01 1.99748e-04 DD step 17517499 load imb.: force 19.0% Step Time Lambda 17517500 350350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93921e+03 1.23758e+04 2.88664e+01 6.27178e+01 -9.10637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52740e+04 -1.52377e+04 -1.26169e+05 3.10643e+04 -9.51046e+04 Temperature Pressure (bar) Constr. rmsd 2.97145e+02 -5.21503e+01 2.00845e-04 DD step 17517999 load imb.: force 20.1% Step Time Lambda 17518000 350360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88456e+03 1.20545e+04 3.79521e+01 8.72899e+01 -9.12124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40718e+04 -1.51988e+04 -1.25419e+05 3.11693e+04 -9.42495e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 1.40957e+00 2.03386e-04 DD step 17518499 load imb.: force 18.4% Step Time Lambda 17518500 350370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05176e+03 1.21812e+04 2.87682e+01 7.17848e+01 -9.08651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48264e+04 -1.52063e+04 -1.25564e+05 3.15333e+04 -9.40310e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 1.40313e+01 1.99745e-04 DD step 17518999 load imb.: force 18.4% Step Time Lambda 17519000 350380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08494e+03 1.21960e+04 3.85567e+01 6.79511e+01 -9.07495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51209e+04 -1.53560e+04 -1.25839e+05 3.15378e+04 -9.43013e+04 Temperature Pressure (bar) Constr. rmsd 3.01674e+02 -1.58717e+01 1.83697e-04 DD step 17519499 load imb.: force 21.3% Step Time Lambda 17519500 350390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92451e+03 1.21735e+04 4.01714e+01 5.87224e+01 -9.13393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47338e+04 -1.51721e+04 -1.26048e+05 3.19564e+04 -9.40919e+04 Temperature Pressure (bar) Constr. rmsd 3.05678e+02 2.81539e+01 2.14833e-04 DD step 17519999 load imb.: force 16.6% Step Time Lambda 17520000 350400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23462e+03 1.23381e+04 2.31621e+01 6.84262e+01 -9.12465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54522e+04 -1.54079e+04 -1.26442e+05 3.12188e+04 -9.52236e+04 Temperature Pressure (bar) Constr. rmsd 2.98623e+02 5.44854e+01 1.97116e-04 DD step 17520499 load imb.: force 20.7% Step Time Lambda 17520500 350410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28085e+03 1.24366e+04 4.34819e+01 6.58125e+01 -9.10160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56427e+04 -1.54249e+04 -1.26257e+05 3.11443e+04 -9.51126e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 8.37028e+01 2.00601e-04 DD step 17520999 load imb.: force 16.9% Step Time Lambda 17521000 350420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10093e+03 1.21576e+04 3.77173e+01 4.37199e+01 -9.10971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46281e+04 -1.52671e+04 -1.25652e+05 3.14353e+04 -9.42170e+04 Temperature Pressure (bar) Constr. rmsd 3.00694e+02 -5.17928e+01 1.98902e-04 DD step 17521499 load imb.: force 19.4% Step Time Lambda 17521500 350430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90353e+03 1.22490e+04 3.10171e+01 4.93594e+01 -9.15174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47351e+04 -1.52766e+04 -1.26296e+05 3.20190e+04 -9.42771e+04 Temperature Pressure (bar) Constr. rmsd 3.06278e+02 7.00003e+01 1.99268e-04 DD step 17521999 load imb.: force 19.5% Step Time Lambda 17522000 350440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07738e+03 1.21334e+04 4.65191e+01 5.82786e+01 -9.08971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50347e+04 -1.52026e+04 -1.25819e+05 3.11793e+04 -9.46396e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 -2.00645e+01 2.02427e-04 DD step 17522499 load imb.: force 19.4% Step Time Lambda 17522500 350450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12123e+03 1.22686e+04 2.43897e+01 6.82834e+01 -9.09969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52417e+04 -1.52182e+04 -1.25974e+05 3.09542e+04 -9.50200e+04 Temperature Pressure (bar) Constr. rmsd 2.96092e+02 -7.65689e+01 1.90930e-04 DD step 17522999 load imb.: force 18.8% Step Time Lambda 17523000 350460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93117e+03 1.22416e+04 2.08144e+01 4.79916e+01 -9.11709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45694e+04 -1.51602e+04 -1.25659e+05 3.13444e+04 -9.43145e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 1.08536e+01 1.97823e-04 DD step 17523499 load imb.: force 19.8% Step Time Lambda 17523500 350470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24604e+03 1.22872e+04 3.63387e+01 5.47976e+01 -9.14102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52919e+04 -1.53286e+04 -1.26406e+05 3.11533e+04 -9.52532e+04 Temperature Pressure (bar) Constr. rmsd 2.97996e+02 -1.82810e+01 2.00931e-04 DD step 17523999 load imb.: force 19.3% Step Time Lambda 17524000 350480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15084e+03 1.21429e+04 2.31897e+01 6.14943e+01 -9.10155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48188e+04 -1.53407e+04 -1.25797e+05 3.11918e+04 -9.46048e+04 Temperature Pressure (bar) Constr. rmsd 2.98365e+02 7.05784e+01 1.97316e-04 DD step 17524499 load imb.: force 19.1% Step Time Lambda 17524500 350490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89356e+03 1.21296e+04 2.83575e+01 7.52170e+01 -9.11841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45375e+04 -1.50334e+04 -1.25628e+05 3.14242e+04 -9.42040e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 -3.62537e+01 1.95680e-04 DD step 17524999 load imb.: force 18.2% Step Time Lambda 17525000 350500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98167e+03 1.23320e+04 1.71399e+01 5.20834e+01 -9.12137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46446e+04 -1.52255e+04 -1.25701e+05 3.18611e+04 -9.38398e+04 Temperature Pressure (bar) Constr. rmsd 3.04767e+02 -4.26063e+01 1.92557e-04 DD step 17525499 load imb.: force 19.7% Step Time Lambda 17525500 350510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11774e+03 1.22208e+04 2.36845e+01 5.62401e+01 -9.11152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48818e+04 -1.52342e+04 -1.25813e+05 3.18651e+04 -9.39477e+04 Temperature Pressure (bar) Constr. rmsd 3.04805e+02 2.71648e+01 1.98705e-04 DD step 17525999 load imb.: force 19.2% Step Time Lambda 17526000 350520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06988e+03 1.20420e+04 1.92580e+01 7.45727e+01 -9.04967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43774e+04 -1.50849e+04 -1.24753e+05 3.14225e+04 -9.33309e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -1.39916e+01 1.94464e-04 DD step 17526499 load imb.: force 18.1% Step Time Lambda 17526500 350530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10135e+03 1.22547e+04 2.47319e+01 8.25667e+01 -9.10849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43501e+04 -1.52507e+04 -1.25222e+05 3.13793e+04 -9.38430e+04 Temperature Pressure (bar) Constr. rmsd 3.00158e+02 -3.56557e+01 2.06040e-04 DD step 17526999 load imb.: force 22.2% Step Time Lambda 17527000 350540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95521e+03 1.24370e+04 4.62680e+01 4.34201e+01 -9.07883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48421e+04 -1.53265e+04 -1.25475e+05 3.12359e+04 -9.42390e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 -1.95420e+01 1.88254e-04 DD step 17527499 load imb.: force 22.7% Step Time Lambda 17527500 350550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30917e+03 1.23114e+04 4.40368e+01 7.66453e+01 -9.13124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53063e+04 -1.54102e+04 -1.26288e+05 3.13179e+04 -9.49698e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 3.22365e+01 2.00362e-04 DD step 17527999 load imb.: force 18.3% Step Time Lambda 17528000 350560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07525e+03 1.22046e+04 3.20093e+01 5.87289e+01 -9.10512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48693e+04 -1.52406e+04 -1.25791e+05 3.16147e+04 -9.41758e+04 Temperature Pressure (bar) Constr. rmsd 3.02410e+02 8.77250e+01 2.04795e-04 DD step 17528499 load imb.: force 18.6% Step Time Lambda 17528500 350570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07282e+03 1.22639e+04 2.20799e+01 5.17508e+01 -9.15053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50182e+04 -1.53213e+04 -1.26434e+05 3.17980e+04 -9.46362e+04 Temperature Pressure (bar) Constr. rmsd 3.04164e+02 1.78762e+01 1.94797e-04 DD step 17528999 load imb.: force 17.7% Step Time Lambda 17529000 350580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01815e+03 1.21907e+04 2.95925e+01 5.83529e+01 -9.15997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43367e+04 -1.52020e+04 -1.25842e+05 3.11906e+04 -9.46510e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 -1.45412e+00 1.98217e-04 DD step 17529499 load imb.: force 23.7% Step Time Lambda 17529500 350590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03760e+03 1.21589e+04 3.66877e+01 7.53971e+01 -9.06681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48441e+04 -1.52606e+04 -1.25464e+05 3.14712e+04 -9.39930e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 7.23828e+01 1.93279e-04 DD step 17529999 load imb.: force 18.8% Step Time Lambda 17530000 350600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99684e+03 1.22342e+04 5.20880e+01 4.83288e+01 -9.12296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48724e+04 -1.52733e+04 -1.26044e+05 3.13860e+04 -9.46578e+04 Temperature Pressure (bar) Constr. rmsd 3.00222e+02 2.43767e+01 1.96044e-04 DD step 17530499 load imb.: force 21.5% Step Time Lambda 17530500 350610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83272e+03 1.20784e+04 2.96608e+01 5.53916e+01 -9.11221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43431e+04 -1.53547e+04 -1.25824e+05 3.12755e+04 -9.45482e+04 Temperature Pressure (bar) Constr. rmsd 2.99166e+02 -1.12798e+02 2.05267e-04 DD step 17530999 load imb.: force 19.1% Step Time Lambda 17531000 350620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94648e+03 1.20503e+04 2.56234e+01 5.28243e+01 -9.06598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43543e+04 -1.50240e+04 -1.24963e+05 3.14377e+04 -9.35252e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 -2.27626e+01 2.03937e-04 DD step 17531499 load imb.: force 19.2% Step Time Lambda 17531500 350630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19813e+03 1.21295e+04 2.38063e+01 7.04647e+01 -9.13511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46294e+04 -1.52939e+04 -1.25853e+05 3.12590e+04 -9.45936e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 6.56405e+01 1.99545e-04 DD step 17531999 load imb.: force 19.1% Step Time Lambda 17532000 350640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03300e+03 1.24369e+04 3.73438e+01 5.53644e+01 -9.14808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48179e+04 -1.53564e+04 -1.26093e+05 3.11716e+04 -9.49209e+04 Temperature Pressure (bar) Constr. rmsd 2.98172e+02 7.05086e+01 2.02905e-04 DD step 17532499 load imb.: force 19.6% Step Time Lambda 17532500 350650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10984e+03 1.21701e+04 2.93243e+01 5.92824e+01 -9.12708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49076e+04 -1.52721e+04 -1.26082e+05 3.09953e+04 -9.50865e+04 Temperature Pressure (bar) Constr. rmsd 2.96485e+02 6.50653e+01 2.01107e-04 DD step 17532999 load imb.: force 18.3% Step Time Lambda 17533000 350660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97101e+03 1.24570e+04 1.82615e+01 6.11169e+01 -9.10466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49786e+04 -1.54411e+04 -1.25959e+05 3.14198e+04 -9.45390e+04 Temperature Pressure (bar) Constr. rmsd 3.00546e+02 -5.51709e+01 1.97401e-04 DD step 17533499 load imb.: force 18.3% Step Time Lambda 17533500 350670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09451e+03 1.24453e+04 3.05800e+01 5.36881e+01 -9.12032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48194e+04 -1.54155e+04 -1.25814e+05 3.10944e+04 -9.47197e+04 Temperature Pressure (bar) Constr. rmsd 2.97433e+02 -1.00066e+02 1.92433e-04 DD step 17533999 load imb.: force 21.9% Step Time Lambda 17534000 350680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99277e+03 1.23351e+04 3.24321e+01 1.00486e+02 -9.11878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52092e+04 -1.54421e+04 -1.26378e+05 3.12343e+04 -9.51441e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 1.28643e+02 1.88939e-04 DD step 17534499 load imb.: force 17.1% Step Time Lambda 17534500 350690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05664e+03 1.24253e+04 3.13591e+01 6.89728e+01 -9.09896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45718e+04 -1.53445e+04 -1.25324e+05 3.19556e+04 -9.33681e+04 Temperature Pressure (bar) Constr. rmsd 3.05671e+02 8.86929e+01 2.11257e-04 DD step 17534999 load imb.: force 17.1% Step Time Lambda 17535000 350700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92594e+03 1.25049e+04 3.39576e+01 7.89763e+01 -9.10655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47260e+04 -1.53451e+04 -1.25593e+05 3.10407e+04 -9.45520e+04 Temperature Pressure (bar) Constr. rmsd 2.96920e+02 -9.97309e+00 1.95715e-04 DD step 17535499 load imb.: force 18.7% Step Time Lambda 17535500 350710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19874e+03 1.25160e+04 1.49475e+01 6.26208e+01 -9.14124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54196e+04 -1.52797e+04 -1.26319e+05 3.11914e+04 -9.51281e+04 Temperature Pressure (bar) Constr. rmsd 2.98361e+02 7.73298e+01 2.15469e-04 DD step 17535999 load imb.: force 18.5% Step Time Lambda 17536000 350720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04489e+03 1.24546e+04 3.24190e+01 5.63881e+01 -9.13397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51823e+04 -1.52799e+04 -1.26214e+05 3.10738e+04 -9.51398e+04 Temperature Pressure (bar) Constr. rmsd 2.97236e+02 9.21173e+01 1.83126e-04 DD step 17536499 load imb.: force 17.7% Step Time Lambda 17536500 350730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05411e+03 1.23596e+04 3.73321e+01 5.77838e+01 -9.07758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48040e+04 -1.52202e+04 -1.25291e+05 3.14157e+04 -9.38754e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 2.37086e+00 1.93450e-04 DD step 17536999 load imb.: force 19.4% Step Time Lambda 17537000 350740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04579e+03 1.20739e+04 2.08314e+01 7.64660e+01 -9.18129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49399e+04 -1.52157e+04 -1.26752e+05 3.13446e+04 -9.54070e+04 Temperature Pressure (bar) Constr. rmsd 2.99827e+02 -4.83295e+01 1.96280e-04 DD step 17537499 load imb.: force 17.2% Step Time Lambda 17537500 350750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06969e+03 1.21629e+04 2.84653e+01 6.42183e+01 -9.17803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47074e+04 -1.52406e+04 -1.26403e+05 3.12688e+04 -9.51343e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 -8.61158e+01 1.90864e-04 DD step 17537999 load imb.: force 20.0% Step Time Lambda 17538000 350760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07981e+03 1.21687e+04 3.84423e+01 4.24379e+01 -9.07365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.52004e+04 -1.25462e+05 3.11183e+04 -9.43437e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 -2.57137e+01 1.99887e-04 DD step 17538499 load imb.: force 20.2% Step Time Lambda 17538500 350770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11238e+03 1.23613e+04 2.15375e+01 6.35480e+01 -9.10653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53329e+04 -1.53161e+04 -1.26156e+05 3.18795e+04 -9.42761e+04 Temperature Pressure (bar) Constr. rmsd 3.04943e+02 -4.68997e+01 2.01871e-04 DD step 17538999 load imb.: force 17.7% Step Time Lambda 17539000 350780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19482e+03 1.22153e+04 2.54701e+01 7.13572e+01 -9.10097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46906e+04 -1.52838e+04 -1.25477e+05 3.11855e+04 -9.42917e+04 Temperature Pressure (bar) Constr. rmsd 2.98304e+02 -4.46198e+01 2.11005e-04 DD step 17539499 load imb.: force 21.0% Step Time Lambda 17539500 350790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96642e+03 1.22172e+04 4.19568e+01 7.61300e+01 -9.15905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46228e+04 -1.51317e+04 -1.26043e+05 3.09947e+04 -9.50486e+04 Temperature Pressure (bar) Constr. rmsd 2.96480e+02 -5.38079e+01 1.93081e-04 DD step 17539999 load imb.: force 21.8% Step Time Lambda 17540000 350800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07954e+03 1.22250e+04 2.36959e+01 8.14708e+01 -9.10904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45622e+04 -1.53362e+04 -1.25579e+05 3.13850e+04 -9.41940e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 -6.39678e+01 1.89813e-04 DD step 17540499 load imb.: force 18.1% Step Time Lambda 17540500 350810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12787e+03 1.24287e+04 3.51926e+01 6.91823e+01 -9.13439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47192e+04 -1.52879e+04 -1.25690e+05 3.13378e+04 -9.43524e+04 Temperature Pressure (bar) Constr. rmsd 2.99761e+02 -4.02189e+01 1.86909e-04 DD step 17540999 load imb.: force 18.1% Step Time Lambda 17541000 350820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16357e+03 1.23372e+04 2.54823e+01 7.80413e+01 -9.08583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50372e+04 -1.54591e+04 -1.25750e+05 3.13137e+04 -9.44366e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 -2.55152e+01 1.97858e-04 DD step 17541499 load imb.: force 19.1% Step Time Lambda 17541500 350830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21258e+03 1.22374e+04 4.65562e+01 7.50511e+01 -9.11342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40592e+04 -1.53416e+04 -1.24963e+05 3.13442e+04 -9.36192e+04 Temperature Pressure (bar) Constr. rmsd 2.99823e+02 -1.06313e+00 1.85680e-04 DD step 17541999 load imb.: force 18.1% Step Time Lambda 17542000 350840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07882e+03 1.21078e+04 3.59900e+01 7.27516e+01 -9.05270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47274e+04 -1.51690e+04 -1.25128e+05 3.14173e+04 -9.37108e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 -4.27186e+01 1.92982e-04 DD step 17542499 load imb.: force 16.8% Step Time Lambda 17542500 350850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09853e+03 1.21851e+04 2.68447e+01 5.71522e+01 -9.11292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39435e+04 -1.52720e+04 -1.24977e+05 3.09700e+04 -9.40071e+04 Temperature Pressure (bar) Constr. rmsd 2.96244e+02 -1.48090e+02 1.77132e-04 DD step 17542999 load imb.: force 19.7% Step Time Lambda 17543000 350860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04080e+03 1.21761e+04 2.57281e+01 7.03334e+01 -9.12020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48651e+04 -1.53174e+04 -1.26072e+05 3.13228e+04 -9.47489e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 3.64095e+01 1.99218e-04 DD step 17543499 load imb.: force 18.5% Step Time Lambda 17543500 350870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06186e+03 1.23777e+04 3.21159e+01 7.01238e+01 -9.13354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44137e+04 -1.53183e+04 -1.25526e+05 3.16349e+04 -9.38909e+04 Temperature Pressure (bar) Constr. rmsd 3.02603e+02 -5.71358e+01 2.07165e-04 DD step 17543999 load imb.: force 19.1% Step Time Lambda 17544000 350880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08324e+03 1.22799e+04 4.88088e+01 7.49350e+01 -9.10690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45752e+04 -1.51556e+04 -1.25313e+05 3.12141e+04 -9.40989e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 3.69057e+01 1.91517e-04 DD step 17544499 load imb.: force 17.9% Step Time Lambda 17544500 350890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93244e+03 1.23150e+04 4.82170e+01 7.24349e+01 -9.10394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49322e+04 -1.52255e+04 -1.25829e+05 3.16023e+04 -9.42267e+04 Temperature Pressure (bar) Constr. rmsd 3.02292e+02 5.12007e+01 1.89076e-04 DD step 17544999 load imb.: force 23.4% Step Time Lambda 17545000 350900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01946e+03 1.22560e+04 2.20910e+01 5.53588e+01 -9.09572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50750e+04 -1.53550e+04 -1.26034e+05 3.10568e+04 -9.49775e+04 Temperature Pressure (bar) Constr. rmsd 2.97073e+02 -3.26258e+01 1.86607e-04 DD step 17545499 load imb.: force 18.1% Step Time Lambda 17545500 350910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02916e+03 1.20901e+04 2.55918e+01 5.72218e+01 -9.08406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47386e+04 -1.51873e+04 -1.25564e+05 3.15242e+04 -9.40402e+04 Temperature Pressure (bar) Constr. rmsd 3.01544e+02 -9.01874e+00 2.00757e-04 DD step 17545999 load imb.: force 16.4% Step Time Lambda 17546000 350920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99240e+03 1.22838e+04 3.26648e+01 6.67279e+01 -9.09718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45744e+04 -1.51646e+04 -1.25335e+05 3.11944e+04 -9.41409e+04 Temperature Pressure (bar) Constr. rmsd 2.98390e+02 5.92059e+00 1.89179e-04 DD step 17546499 load imb.: force 18.6% Step Time Lambda 17546500 350930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06822e+03 1.25792e+04 2.63157e+01 6.79665e+01 -9.07233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53801e+04 -1.54400e+04 -1.25802e+05 3.15224e+04 -9.42794e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 -4.93431e+01 1.89832e-04 DD step 17546999 load imb.: force 18.2% Step Time Lambda 17547000 350940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03272e+03 1.22867e+04 3.39224e+01 5.52803e+01 -9.13681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54774e+04 -1.52493e+04 -1.26686e+05 3.06896e+04 -9.59967e+04 Temperature Pressure (bar) Constr. rmsd 2.93561e+02 7.19612e+01 2.00257e-04 DD step 17547499 load imb.: force 19.5% Step Time Lambda 17547500 350950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07329e+03 1.21784e+04 3.51127e+01 5.55327e+01 -9.10597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48220e+04 -1.53414e+04 -1.25881e+05 3.16816e+04 -9.41992e+04 Temperature Pressure (bar) Constr. rmsd 3.03050e+02 -2.96001e+00 1.85583e-04 DD step 17547999 load imb.: force 16.0% Step Time Lambda 17548000 350960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04696e+03 1.23147e+04 1.45149e+01 7.31158e+01 -9.08372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51743e+04 -1.53247e+04 -1.25887e+05 3.14834e+04 -9.44035e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 -1.64289e+01 1.88158e-04 DD step 17548499 load imb.: force 16.7% Step Time Lambda 17548500 350970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01098e+03 1.20832e+04 3.59311e+01 5.37149e+01 -9.09173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49927e+04 -1.51247e+04 -1.25851e+05 3.11685e+04 -9.46822e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 6.05160e+01 1.90005e-04 DD step 17548999 load imb.: force 20.3% Step Time Lambda 17549000 350980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17599e+03 1.21923e+04 3.43268e+01 4.41896e+01 -9.09992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43146e+04 -1.52761e+04 -1.25143e+05 3.13651e+04 -9.37780e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 4.31245e+01 1.97796e-04 DD step 17549499 load imb.: force 18.2% Step Time Lambda 17549500 350990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27703e+03 1.23108e+04 3.13390e+01 6.33269e+01 -9.11442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48694e+04 -1.52741e+04 -1.25605e+05 3.11475e+04 -9.44577e+04 Temperature Pressure (bar) Constr. rmsd 2.97941e+02 -4.25968e+01 1.89977e-04 DD step 17549999 load imb.: force 17.7% Step Time Lambda 17550000 351000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10902e+03 1.21319e+04 1.92191e+01 5.27013e+01 -9.13457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43112e+04 -1.52394e+04 -1.25583e+05 3.13942e+04 -9.41892e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 9.31015e+00 1.84215e-04 DD step 17550499 load imb.: force 18.7% Step Time Lambda 17550500 351010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97287e+03 1.20534e+04 3.20634e+01 6.16497e+01 -9.08530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45279e+04 -1.52491e+04 -1.25510e+05 3.12988e+04 -9.42112e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 8.96487e+01 1.99140e-04 DD step 17550999 load imb.: force 18.7% Step Time Lambda 17551000 351020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16410e+03 1.22917e+04 2.57305e+01 6.27168e+01 -9.08078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47690e+04 -1.52788e+04 -1.25311e+05 3.09736e+04 -9.43378e+04 Temperature Pressure (bar) Constr. rmsd 2.96277e+02 1.84517e+01 2.01296e-04 DD step 17551499 load imb.: force 19.7% Step Time Lambda 17551500 351030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24236e+03 1.24053e+04 2.41701e+01 6.36346e+01 -9.07911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49596e+04 -1.53145e+04 -1.25330e+05 3.19310e+04 -9.33987e+04 Temperature Pressure (bar) Constr. rmsd 3.05436e+02 -2.07113e+01 2.06996e-04 DD step 17551999 load imb.: force 19.9% Step Time Lambda 17552000 351040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93020e+03 1.25062e+04 2.67923e+01 6.99922e+01 -9.13268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54422e+04 -1.54587e+04 -1.26695e+05 3.08557e+04 -9.58388e+04 Temperature Pressure (bar) Constr. rmsd 2.95150e+02 7.50944e+01 1.95035e-04 DD step 17552499 load imb.: force 19.5% Step Time Lambda 17552500 351050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18246e+03 1.21590e+04 3.20691e+01 7.57098e+01 -9.13204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.52556e+04 -1.25900e+05 3.15649e+04 -9.43354e+04 Temperature Pressure (bar) Constr. rmsd 3.01933e+02 6.20964e+01 1.92078e-04 DD step 17552999 load imb.: force 20.6% Step Time Lambda 17553000 351060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15633e+03 1.23296e+04 3.22019e+01 6.78943e+01 -9.13951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51693e+04 -1.53781e+04 -1.26356e+05 3.10265e+04 -9.53300e+04 Temperature Pressure (bar) Constr. rmsd 2.96783e+02 -1.31056e+01 2.02177e-04 DD step 17553499 load imb.: force 20.1% Step Time Lambda 17553500 351070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98375e+03 1.24192e+04 3.65471e+01 6.65262e+01 -9.11447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46571e+04 -1.52767e+04 -1.25572e+05 3.10496e+04 -9.45229e+04 Temperature Pressure (bar) Constr. rmsd 2.97005e+02 4.88685e+00 1.88479e-04 DD step 17553999 load imb.: force 17.5% Step Time Lambda 17554000 351080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96206e+03 1.22250e+04 3.20375e+01 4.59939e+01 -9.12841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51841e+04 -1.52100e+04 -1.26413e+05 3.18200e+04 -9.45930e+04 Temperature Pressure (bar) Constr. rmsd 3.04374e+02 8.66853e+00 1.94248e-04 DD step 17554499 load imb.: force 18.6% Step Time Lambda 17554500 351090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17473e+03 1.22342e+04 2.60641e+01 7.72944e+01 -9.10725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46851e+04 -1.53592e+04 -1.25605e+05 3.13273e+04 -9.42773e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 -6.84183e+01 1.88271e-04 DD step 17554999 load imb.: force 18.4% Step Time Lambda 17555000 351100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01229e+03 1.22259e+04 2.65803e+01 7.00190e+01 -9.14243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46308e+04 -1.51147e+04 -1.25835e+05 3.13183e+04 -9.45166e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 -1.08522e+02 1.92234e-04 DD step 17555499 load imb.: force 19.5% Step Time Lambda 17555500 351110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10510e+03 1.22312e+04 3.20740e+01 7.81850e+01 -9.09451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49408e+04 -1.50898e+04 -1.25529e+05 3.11901e+04 -9.43390e+04 Temperature Pressure (bar) Constr. rmsd 2.98349e+02 -5.38512e+01 1.90265e-04 DD step 17555999 load imb.: force 20.6% Step Time Lambda 17556000 351120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13804e+03 1.20825e+04 2.27106e+01 4.21220e+01 -9.08837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48678e+04 -1.52690e+04 -1.25735e+05 3.15685e+04 -9.41666e+04 Temperature Pressure (bar) Constr. rmsd 3.01968e+02 -1.17667e+02 1.94682e-04 DD step 17556499 load imb.: force 18.8% Step Time Lambda 17556500 351130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23679e+03 1.21916e+04 5.81310e+01 6.89136e+01 -9.15463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50226e+04 -1.53420e+04 -1.26355e+05 3.09931e+04 -9.53622e+04 Temperature Pressure (bar) Constr. rmsd 2.96464e+02 -2.74500e+01 2.02279e-04 DD step 17556999 load imb.: force 20.6% Step Time Lambda 17557000 351140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02606e+03 1.24125e+04 4.52204e+01 8.75193e+01 -9.13582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49453e+04 -1.53265e+04 -1.26059e+05 3.14527e+04 -9.46060e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 -3.81174e+01 1.97671e-04 DD step 17557499 load imb.: force 20.6% Step Time Lambda 17557500 351150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05860e+03 1.21264e+04 2.69944e+01 6.92622e+01 -9.09384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45079e+04 -1.50595e+04 -1.25224e+05 3.14735e+04 -9.37510e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 -2.30689e+01 1.86665e-04 DD step 17557999 load imb.: force 17.1% Step Time Lambda 17558000 351160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99252e+03 1.21955e+04 3.32688e+01 7.73123e+01 -9.12706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45459e+04 -1.51909e+04 -1.25709e+05 3.14250e+04 -9.42838e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 7.65460e+01 1.92705e-04 DD step 17558499 load imb.: force 16.9% Step Time Lambda 17558500 351170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01619e+03 1.23660e+04 3.72554e+01 5.66772e+01 -9.10596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45361e+04 -1.51399e+04 -1.25259e+05 3.10633e+04 -9.41961e+04 Temperature Pressure (bar) Constr. rmsd 2.97136e+02 -1.02951e+02 2.01715e-04 DD step 17558999 load imb.: force 19.9% Step Time Lambda 17559000 351180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06436e+03 1.24602e+04 2.82368e+01 5.00822e+01 -9.11680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42172e+04 -1.53823e+04 -1.25164e+05 3.14484e+04 -9.37161e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 -3.95308e+01 2.04140e-04 DD step 17559499 load imb.: force 19.9% Step Time Lambda 17559500 351190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14004e+03 1.22993e+04 2.89581e+01 5.67138e+01 -9.03818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50050e+04 -1.52484e+04 -1.25110e+05 3.12112e+04 -9.38990e+04 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 -4.37457e+01 1.88755e-04 DD step 17559999 load imb.: force 17.8% Step Time Lambda 17560000 351200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05676e+03 1.22047e+04 2.33057e+01 6.69926e+01 -9.09443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46838e+04 -1.51814e+04 -1.25458e+05 3.15206e+04 -9.39370e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 5.60988e+01 2.06777e-04 DD step 17560499 load imb.: force 16.8% Step Time Lambda 17560500 351210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14627e+03 1.22217e+04 2.46644e+01 3.52813e+01 -9.08227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50552e+04 -1.51722e+04 -1.25622e+05 3.18255e+04 -9.37967e+04 Temperature Pressure (bar) Constr. rmsd 3.04426e+02 -2.04632e+01 2.10607e-04 DD step 17560999 load imb.: force 18.7% Step Time Lambda 17561000 351220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04557e+03 1.22283e+04 2.89154e+01 7.29709e+01 -9.11113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47232e+04 -1.50244e+04 -1.25483e+05 3.12349e+04 -9.42483e+04 Temperature Pressure (bar) Constr. rmsd 2.98777e+02 -1.15225e+02 1.97401e-04 DD step 17561499 load imb.: force 17.2% Step Time Lambda 17561500 351230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05188e+03 1.22463e+04 1.92272e+01 7.42186e+01 -9.07690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55732e+04 -1.52635e+04 -1.26214e+05 3.15943e+04 -9.46198e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 7.75181e+01 2.00380e-04 DD step 17561999 load imb.: force 19.6% Step Time Lambda 17562000 351240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92805e+03 1.21586e+04 3.36567e+01 5.94963e+01 -9.07389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53778e+04 -1.52904e+04 -1.26227e+05 3.13764e+04 -9.48510e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 1.79114e+01 1.79338e-04 DD step 17562499 load imb.: force 17.3% Step Time Lambda 17562500 351250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05493e+03 1.23729e+04 3.04466e+01 5.78271e+01 -9.08878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50617e+04 -1.53630e+04 -1.25796e+05 3.12075e+04 -9.45889e+04 Temperature Pressure (bar) Constr. rmsd 2.98515e+02 1.62334e+00 1.96002e-04 DD step 17562999 load imb.: force 17.6% Step Time Lambda 17563000 351260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94531e+03 1.22841e+04 3.25149e+01 4.96127e+01 -9.10562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47590e+04 -1.51923e+04 -1.25696e+05 3.16235e+04 -9.40725e+04 Temperature Pressure (bar) Constr. rmsd 3.02494e+02 -4.71691e+01 1.94689e-04 DD step 17563499 load imb.: force 16.4% Step Time Lambda 17563500 351270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21114e+03 1.25005e+04 5.05024e+01 5.47065e+01 -9.07726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52055e+04 -1.54759e+04 -1.25637e+05 3.12270e+04 -9.44101e+04 Temperature Pressure (bar) Constr. rmsd 2.98702e+02 -1.47815e+01 1.95804e-04 DD step 17563999 load imb.: force 19.7% Step Time Lambda 17564000 351280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04065e+03 1.23028e+04 3.59287e+01 3.84228e+01 -9.09868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46202e+04 -1.53299e+04 -1.25519e+05 3.15099e+04 -9.40092e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 -2.45241e+01 1.90635e-04 DD step 17564499 load imb.: force 17.9% Step Time Lambda 17564500 351290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08821e+03 1.24531e+04 2.69204e+01 8.21943e+01 -9.07659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57396e+04 -1.53585e+04 -1.26213e+05 3.09789e+04 -9.52346e+04 Temperature Pressure (bar) Constr. rmsd 2.96328e+02 9.88412e+01 1.97067e-04 DD step 17564999 load imb.: force 19.1% Step Time Lambda 17565000 351300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95021e+03 1.20266e+04 2.78652e+01 6.93631e+01 -9.12108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45704e+04 -1.50601e+04 -1.25767e+05 3.15175e+04 -9.42498e+04 Temperature Pressure (bar) Constr. rmsd 3.01480e+02 -3.17825e+01 1.83473e-04 DD step 17565499 load imb.: force 19.3% Step Time Lambda 17565500 351310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04607e+03 1.22207e+04 2.97582e+01 6.58001e+01 -9.15279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47691e+04 -1.52294e+04 -1.26164e+05 3.11993e+04 -9.49648e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 -1.42673e+01 1.94758e-04 DD step 17565999 load imb.: force 17.4% Step Time Lambda 17566000 351320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93294e+03 1.23160e+04 2.23026e+01 4.98005e+01 -9.13092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48087e+04 -1.52466e+04 -1.26043e+05 3.12086e+04 -9.48348e+04 Temperature Pressure (bar) Constr. rmsd 2.98526e+02 -2.68320e+00 1.93438e-04 DD step 17566499 load imb.: force 20.7% Step Time Lambda 17566500 351330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11495e+03 1.22117e+04 2.68964e+01 6.87488e+01 -9.11154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45486e+04 -1.51391e+04 -1.25381e+05 3.18717e+04 -9.35091e+04 Temperature Pressure (bar) Constr. rmsd 3.04868e+02 1.51222e+01 1.89689e-04 DD step 17566999 load imb.: force 18.9% Step Time Lambda 17567000 351340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07936e+03 1.21920e+04 2.16571e+01 7.85277e+01 -9.14250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43262e+04 -1.51517e+04 -1.25531e+05 3.14506e+04 -9.40807e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 -8.38759e+00 1.95431e-04 DD step 17567499 load imb.: force 19.4% Step Time Lambda 17567500 351350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01025e+03 1.20878e+04 3.59401e+01 8.03464e+01 -9.11694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43640e+04 -1.52012e+04 -1.25520e+05 3.16775e+04 -9.38428e+04 Temperature Pressure (bar) Constr. rmsd 3.03011e+02 2.12211e+01 1.97095e-04 DD step 17567999 load imb.: force 21.1% Step Time Lambda 17568000 351360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11238e+03 1.19597e+04 3.80626e+01 7.16848e+01 -9.11245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42085e+04 -1.52223e+04 -1.25374e+05 3.14603e+04 -9.39132e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 -7.22300e+01 1.91416e-04 DD step 17568499 load imb.: force 17.6% Step Time Lambda 17568500 351370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04618e+03 1.20337e+04 4.08408e+01 5.25985e+01 -9.09592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44418e+04 -1.51122e+04 -1.25340e+05 3.16955e+04 -9.36444e+04 Temperature Pressure (bar) Constr. rmsd 3.03182e+02 -1.00448e+02 1.95039e-04 DD step 17568999 load imb.: force 19.7% Step Time Lambda 17569000 351380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05235e+03 1.22025e+04 1.93976e+01 6.83123e+01 -9.11493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50922e+04 -1.51909e+04 -1.26090e+05 3.11833e+04 -9.49066e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 8.83359e+00 1.87263e-04 DD step 17569499 load imb.: force 20.9% Step Time Lambda 17569500 351390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99005e+03 1.22753e+04 3.72231e+01 8.35278e+01 -9.09755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52226e+04 -1.53506e+04 -1.26162e+05 3.12986e+04 -9.48639e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 -1.88557e+01 2.02812e-04 DD step 17569999 load imb.: force 17.7% Step Time Lambda 17570000 351400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89926e+03 1.21921e+04 4.16285e+01 5.98871e+01 -9.13341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48168e+04 -1.51854e+04 -1.26143e+05 3.09397e+04 -9.52037e+04 Temperature Pressure (bar) Constr. rmsd 2.95954e+02 5.89139e+01 1.88833e-04 DD step 17570499 load imb.: force 18.5% Step Time Lambda 17570500 351410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07051e+03 1.22636e+04 2.43557e+01 5.25202e+01 -9.11863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.52060e+04 -1.25885e+05 3.14398e+04 -9.44451e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 1.49068e+01 1.93911e-04 DD step 17570999 load imb.: force 17.1% Step Time Lambda 17571000 351420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18243e+03 1.22408e+04 2.72274e+01 5.95949e+01 -9.07050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52474e+04 -1.53586e+04 -1.25801e+05 3.10115e+04 -9.47896e+04 Temperature Pressure (bar) Constr. rmsd 2.96640e+02 1.05435e+02 1.90437e-04 DD step 17571499 load imb.: force 18.8% Step Time Lambda 17571500 351430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22291e+03 1.22270e+04 2.77386e+01 7.73039e+01 -9.10554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53703e+04 -1.54050e+04 -1.26276e+05 3.12722e+04 -9.50035e+04 Temperature Pressure (bar) Constr. rmsd 2.99133e+02 9.16880e+00 2.03940e-04 DD step 17571999 load imb.: force 21.8% Step Time Lambda 17572000 351440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97490e+03 1.22628e+04 3.70132e+01 6.71115e+01 -9.17694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45335e+04 -1.52974e+04 -1.26259e+05 3.09545e+04 -9.53040e+04 Temperature Pressure (bar) Constr. rmsd 2.96095e+02 4.07299e+01 1.89709e-04 DD step 17572499 load imb.: force 18.6% Step Time Lambda 17572500 351450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00963e+03 1.23715e+04 2.98428e+01 7.43045e+01 -9.15629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48139e+04 -1.52907e+04 -1.26182e+05 3.12505e+04 -9.49317e+04 Temperature Pressure (bar) Constr. rmsd 2.98926e+02 3.44036e+01 2.05772e-04 DD step 17572999 load imb.: force 17.1% Step Time Lambda 17573000 351460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03130e+03 1.21188e+04 2.31975e+01 6.49936e+01 -9.11008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53258e+04 -1.52541e+04 -1.26442e+05 3.09912e+04 -9.54512e+04 Temperature Pressure (bar) Constr. rmsd 2.96446e+02 7.10486e-01 2.10693e-04 DD step 17573499 load imb.: force 16.8% Step Time Lambda 17573500 351470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10433e+03 1.20981e+04 5.11876e+01 7.71942e+01 -9.13246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45777e+04 -1.51337e+04 -1.25705e+05 3.14262e+04 -9.42790e+04 Temperature Pressure (bar) Constr. rmsd 3.00607e+02 -6.20330e+01 1.87254e-04 DD step 17573999 load imb.: force 17.5% Step Time Lambda 17574000 351480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99361e+03 1.21184e+04 3.59055e+01 7.15800e+01 -9.10474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51012e+04 -1.52609e+04 -1.26190e+05 3.13852e+04 -9.48048e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 7.92955e+01 2.05831e-04 DD step 17574499 load imb.: force 19.7% Step Time Lambda 17574500 351490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04306e+03 1.22842e+04 3.50210e+01 6.22777e+01 -9.13272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46846e+04 -1.53097e+04 -1.25897e+05 3.18748e+04 -9.40222e+04 Temperature Pressure (bar) Constr. rmsd 3.04898e+02 -6.28971e+01 1.98745e-04 DD step 17574999 load imb.: force 21.8% Step Time Lambda 17575000 351500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06925e+03 1.23912e+04 2.17358e+01 6.19133e+01 -9.07342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49043e+04 -1.52026e+04 -1.25297e+05 3.09942e+04 -9.43029e+04 Temperature Pressure (bar) Constr. rmsd 2.96474e+02 -2.85455e+01 1.87130e-04 DD step 17575499 load imb.: force 19.0% Step Time Lambda 17575500 351510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04616e+03 1.24559e+04 3.22299e+01 7.42882e+01 -9.10590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53863e+04 -1.54501e+04 -1.26287e+05 3.12061e+04 -9.50806e+04 Temperature Pressure (bar) Constr. rmsd 2.98502e+02 -7.73869e+01 2.02411e-04 Writing checkpoint, step 17575710 at Fri Nov 28 01:17:35 2014 DD step 17575999 load imb.: force 16.9% Step Time Lambda 17576000 351520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07394e+03 1.24009e+04 3.24774e+01 5.96629e+01 -9.06865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47563e+04 -1.53901e+04 -1.25266e+05 3.07293e+04 -9.45366e+04 Temperature Pressure (bar) Constr. rmsd 2.93941e+02 -8.15846e-01 2.04845e-04 DD step 17576499 load imb.: force 19.1% Step Time Lambda 17576500 351530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96309e+03 1.19653e+04 3.36782e+01 5.40698e+01 -9.09407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38829e+04 -1.51207e+04 -1.24928e+05 3.17355e+04 -9.31927e+04 Temperature Pressure (bar) Constr. rmsd 3.03565e+02 -1.26541e+02 1.99801e-04 DD step 17576999 load imb.: force 20.9% Step Time Lambda 17577000 351540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02193e+03 1.21895e+04 3.52102e+01 4.67021e+01 -9.08682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49062e+04 -1.53437e+04 -1.25825e+05 3.09304e+04 -9.48945e+04 Temperature Pressure (bar) Constr. rmsd 2.95864e+02 6.31362e+01 1.90569e-04 DD step 17577499 load imb.: force 17.9% Step Time Lambda 17577500 351550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24336e+03 1.23789e+04 2.62266e+01 4.97852e+01 -9.09967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50644e+04 -1.54617e+04 -1.25824e+05 3.16635e+04 -9.41610e+04 Temperature Pressure (bar) Constr. rmsd 3.02877e+02 1.23967e+01 1.90981e-04 DD step 17577999 load imb.: force 19.5% Step Time Lambda 17578000 351560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11033e+03 1.24209e+04 1.70238e+01 7.26458e+01 -9.11999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52698e+04 -1.54617e+04 -1.26311e+05 3.14674e+04 -9.48432e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 -7.98190e+00 1.99161e-04 DD step 17578499 load imb.: force 20.4% Step Time Lambda 17578500 351570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11954e+03 1.22272e+04 2.57433e+01 8.06395e+01 -9.14855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46359e+04 -1.52448e+04 -1.25913e+05 3.12698e+04 -9.46433e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 7.48098e+01 1.88757e-04 DD step 17578999 load imb.: force 19.7% Step Time Lambda 17579000 351580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12559e+03 1.20001e+04 4.98605e+01 8.50425e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46319e+04 -1.53602e+04 -1.25831e+05 3.13251e+04 -9.45055e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 -1.85585e+00 1.96238e-04 DD step 17579499 load imb.: force 19.6% Step Time Lambda 17579500 351590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98193e+03 1.20840e+04 1.78216e+01 7.77152e+01 -9.09888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44764e+04 -1.52641e+04 -1.25568e+05 3.16098e+04 -9.39580e+04 Temperature Pressure (bar) Constr. rmsd 3.02363e+02 -1.68173e+01 1.99735e-04 DD step 17579999 load imb.: force 20.8% Step Time Lambda 17580000 351600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23861e+03 1.20973e+04 1.28278e+01 6.61453e+01 -9.11635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45251e+04 -1.52793e+04 -1.25553e+05 3.16797e+04 -9.38733e+04 Temperature Pressure (bar) Constr. rmsd 3.03032e+02 1.35814e+01 2.03209e-04 DD step 17580499 load imb.: force 17.8% Step Time Lambda 17580500 351610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89192e+03 1.22184e+04 3.52965e+01 5.20866e+01 -9.12560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48912e+04 -1.51931e+04 -1.26143e+05 3.13996e+04 -9.47430e+04 Temperature Pressure (bar) Constr. rmsd 3.00352e+02 2.73861e+01 1.99883e-04 DD step 17580999 load imb.: force 17.7% Step Time Lambda 17581000 351620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04257e+03 1.25035e+04 1.50313e+01 5.77887e+01 -9.11681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49117e+04 -1.54035e+04 -1.25864e+05 3.11048e+04 -9.47596e+04 Temperature Pressure (bar) Constr. rmsd 2.97533e+02 -7.09155e+01 1.97913e-04 DD step 17581499 load imb.: force 19.6% Step Time Lambda 17581500 351630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00043e+03 1.22058e+04 2.70753e+01 4.86774e+01 -9.12182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46888e+04 -1.52783e+04 -1.25903e+05 3.11035e+04 -9.47998e+04 Temperature Pressure (bar) Constr. rmsd 2.97520e+02 7.68562e+01 2.02703e-04 DD step 17581999 load imb.: force 19.9% Step Time Lambda 17582000 351640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99859e+03 1.22301e+04 3.22656e+01 5.74312e+01 -9.09677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52504e+04 -1.52651e+04 -1.26165e+05 3.13286e+04 -9.48361e+04 Temperature Pressure (bar) Constr. rmsd 2.99674e+02 1.55096e+01 2.06390e-04 DD step 17582499 load imb.: force 17.7% Step Time Lambda 17582500 351650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96760e+03 1.20424e+04 2.45959e+01 6.43999e+01 -9.11945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42617e+04 -1.50357e+04 -1.25393e+05 3.14928e+04 -9.39001e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 8.23667e+01 2.02821e-04 DD step 17582999 load imb.: force 18.0% Step Time Lambda 17583000 351660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15695e+03 1.20124e+04 4.04985e+01 5.58604e+01 -9.11298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44109e+04 -1.52929e+04 -1.25568e+05 3.07618e+04 -9.48060e+04 Temperature Pressure (bar) Constr. rmsd 2.94251e+02 -4.03274e+01 1.83392e-04 DD step 17583499 load imb.: force 19.1% Step Time Lambda 17583500 351670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11700e+03 1.21649e+04 4.64125e+01 9.51204e+01 -9.12548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46368e+04 -1.52756e+04 -1.25744e+05 3.12411e+04 -9.45026e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 8.13121e+01 1.98412e-04 DD step 17583999 load imb.: force 18.2% Step Time Lambda 17584000 351680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14932e+03 1.22612e+04 2.91630e+01 6.21133e+01 -9.13600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42707e+04 -1.53569e+04 -1.25486e+05 3.12697e+04 -9.42161e+04 Temperature Pressure (bar) Constr. rmsd 2.99110e+02 -4.00884e+01 2.01960e-04 DD step 17584499 load imb.: force 22.3% Step Time Lambda 17584500 351690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19344e+03 1.20867e+04 4.50429e+01 7.12055e+01 -9.07500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52933e+04 -1.52957e+04 -1.25943e+05 3.13340e+04 -9.46087e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 7.34026e+01 2.00225e-04 DD step 17584999 load imb.: force 20.9% Step Time Lambda 17585000 351700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10225e+03 1.22654e+04 2.46540e+01 6.53965e+01 -9.10904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50571e+04 -1.52469e+04 -1.25937e+05 3.09763e+04 -9.49604e+04 Temperature Pressure (bar) Constr. rmsd 2.96303e+02 1.06824e+02 1.87852e-04 DD step 17585499 load imb.: force 18.5% Step Time Lambda 17585500 351710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02440e+03 1.21431e+04 2.03162e+01 8.46606e+01 -9.09856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46791e+04 -1.52680e+04 -1.25660e+05 3.14240e+04 -9.42361e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 -7.12790e+01 1.99915e-04 DD step 17585999 load imb.: force 17.3% Step Time Lambda 17586000 351720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27465e+03 1.22221e+04 3.71679e+01 8.61881e+01 -9.08460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46302e+04 -1.53546e+04 -1.25211e+05 3.17396e+04 -9.34712e+04 Temperature Pressure (bar) Constr. rmsd 3.03604e+02 5.10444e+01 2.03728e-04 DD step 17586499 load imb.: force 18.3% Step Time Lambda 17586500 351730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19595e+03 1.21157e+04 2.99450e+01 5.40032e+01 -9.11757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43974e+04 -1.52005e+04 -1.25378e+05 3.12988e+04 -9.40792e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 3.15693e+00 1.92049e-04 DD step 17586999 load imb.: force 22.0% Step Time Lambda 17587000 351740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14756e+03 1.19751e+04 2.53342e+01 7.98574e+01 -9.08811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51341e+04 -1.52309e+04 -1.26018e+05 3.13921e+04 -9.46261e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 1.69190e+01 1.92544e-04 DD step 17587499 load imb.: force 19.5% Step Time Lambda 17587500 351750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01568e+03 1.22779e+04 5.23601e+01 3.95113e+01 -9.05805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44064e+04 -1.52912e+04 -1.24893e+05 3.14491e+04 -9.34435e+04 Temperature Pressure (bar) Constr. rmsd 3.00826e+02 -1.88849e+01 2.05003e-04 DD step 17587999 load imb.: force 21.5% Step Time Lambda 17588000 351760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91069e+03 1.20633e+04 4.00701e+01 5.74597e+01 -9.07613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46252e+04 -1.52877e+04 -1.25603e+05 3.16989e+04 -9.39038e+04 Temperature Pressure (bar) Constr. rmsd 3.03216e+02 5.29215e+01 2.09696e-04 DD step 17588499 load imb.: force 19.3% Step Time Lambda 17588500 351770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08910e+03 1.24057e+04 2.54911e+01 5.83637e+01 -9.11788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46825e+04 -1.53347e+04 -1.25617e+05 3.14268e+04 -9.41905e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 -4.47229e+00 1.98157e-04 DD step 17588999 load imb.: force 16.9% Step Time Lambda 17589000 351780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28496e+03 1.22942e+04 4.11674e+01 6.27856e+01 -9.09994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47401e+04 -1.52976e+04 -1.25354e+05 3.15420e+04 -9.38120e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 -1.05974e+01 2.05045e-04 DD step 17589499 load imb.: force 20.0% Step Time Lambda 17589500 351790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23173e+03 1.22634e+04 1.89385e+01 4.92962e+01 -9.11030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51272e+04 -1.54164e+04 -1.26083e+05 3.16278e+04 -9.44555e+04 Temperature Pressure (bar) Constr. rmsd 3.02535e+02 -2.51580e+01 1.93031e-04 DD step 17589999 load imb.: force 19.2% Step Time Lambda 17590000 351800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04913e+03 1.21952e+04 2.89421e+01 6.47305e+01 -9.08003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45173e+04 -1.52029e+04 -1.25182e+05 3.16206e+04 -9.35618e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 6.13724e+01 2.08864e-04 DD step 17590499 load imb.: force 20.5% Step Time Lambda 17590500 351810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10346e+03 1.20352e+04 2.38895e+01 6.91090e+01 -9.11153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40859e+04 -1.51151e+04 -1.25085e+05 3.13885e+04 -9.36961e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 -5.78497e+00 1.92410e-04 DD step 17590999 load imb.: force 19.5% Step Time Lambda 17591000 351820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20682e+03 1.19056e+04 2.35305e+01 6.08072e+01 -9.11661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41840e+04 -1.51019e+04 -1.25255e+05 3.12683e+04 -9.39870e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 4.52824e+01 1.83258e-04 DD step 17591499 load imb.: force 18.0% Step Time Lambda 17591500 351830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15586e+03 1.23268e+04 2.78568e+01 5.77701e+01 -9.12695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54988e+04 -1.53730e+04 -1.26573e+05 3.10088e+04 -9.55643e+04 Temperature Pressure (bar) Constr. rmsd 2.96614e+02 -6.94101e+01 1.91427e-04 DD step 17591999 load imb.: force 15.9% Step Time Lambda 17592000 351840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23227e+03 1.20496e+04 2.56389e+01 7.52572e+01 -9.17030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41197e+04 -1.52566e+04 -1.25697e+05 3.12723e+04 -9.44242e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 -2.15628e+01 1.80404e-04 DD step 17592499 load imb.: force 18.3% Step Time Lambda 17592500 351850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03903e+03 1.22822e+04 3.91015e+01 5.93591e+01 -9.11558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50480e+04 -1.52730e+04 -1.26057e+05 3.13164e+04 -9.47407e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 -1.39865e+01 1.94460e-04 DD step 17592999 load imb.: force 18.9% Step Time Lambda 17593000 351860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20970e+03 1.25668e+04 2.29354e+01 6.66084e+01 -9.17079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53581e+04 -1.54733e+04 -1.26673e+05 3.10668e+04 -9.56065e+04 Temperature Pressure (bar) Constr. rmsd 2.97169e+02 -4.46001e+01 1.95600e-04 DD step 17593499 load imb.: force 18.8% Step Time Lambda 17593500 351870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00910e+03 1.20955e+04 2.64114e+01 4.73386e+01 -9.14318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43340e+04 -1.51937e+04 -1.25781e+05 3.15139e+04 -9.42671e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 -3.38116e+00 2.02445e-04 DD step 17593999 load imb.: force 20.8% Step Time Lambda 17594000 351880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09968e+03 1.23095e+04 3.37689e+01 6.27103e+01 -9.17954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46714e+04 -1.51942e+04 -1.26155e+05 3.18145e+04 -9.43409e+04 Temperature Pressure (bar) Constr. rmsd 3.04321e+02 -8.10029e+01 1.97547e-04 DD step 17594499 load imb.: force 19.3% Step Time Lambda 17594500 351890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17521e+03 1.23526e+04 3.61393e+01 5.27720e+01 -9.10488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51853e+04 -1.52674e+04 -1.25885e+05 3.16549e+04 -9.42300e+04 Temperature Pressure (bar) Constr. rmsd 3.02794e+02 -2.71791e+01 1.96444e-04 DD step 17594999 load imb.: force 18.2% Step Time Lambda 17595000 351900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27678e+03 1.21501e+04 1.81579e+01 7.80185e+01 -9.11508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45488e+04 -1.52185e+04 -1.25395e+05 3.16910e+04 -9.37040e+04 Temperature Pressure (bar) Constr. rmsd 3.03140e+02 2.73006e+01 2.02312e-04 DD step 17595499 load imb.: force 18.2% Step Time Lambda 17595500 351910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94355e+03 1.22285e+04 3.69924e+01 5.29602e+01 -9.09297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48617e+04 -1.52223e+04 -1.25752e+05 3.11537e+04 -9.45980e+04 Temperature Pressure (bar) Constr. rmsd 2.98000e+02 -2.54992e+01 1.89979e-04 DD step 17595999 load imb.: force 19.5% Step Time Lambda 17596000 351920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23229e+03 1.23829e+04 3.04848e+01 7.13987e+01 -9.12758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47638e+04 -1.53069e+04 -1.25629e+05 3.16306e+04 -9.39989e+04 Temperature Pressure (bar) Constr. rmsd 3.02562e+02 -8.26591e+00 1.87229e-04 DD step 17596499 load imb.: force 16.3% Step Time Lambda 17596500 351930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10851e+03 1.22698e+04 3.11011e+01 6.92903e+01 -9.13374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44860e+04 -1.52592e+04 -1.25604e+05 3.10382e+04 -9.45657e+04 Temperature Pressure (bar) Constr. rmsd 2.96896e+02 -3.65313e+01 1.96287e-04 DD step 17596999 load imb.: force 18.5% Step Time Lambda 17597000 351940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17028e+03 1.24681e+04 2.12404e+01 6.43718e+01 -9.06903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54763e+04 -1.54456e+04 -1.25888e+05 3.13229e+04 -9.45654e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 -2.51177e+01 1.83557e-04 DD step 17597499 load imb.: force 19.8% Step Time Lambda 17597500 351950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19003e+03 1.21765e+04 2.46289e+01 7.75690e+01 -9.16629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47850e+04 -1.51402e+04 -1.26119e+05 3.12612e+04 -9.48581e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 3.37243e+01 1.93006e-04 DD step 17597999 load imb.: force 18.9% Step Time Lambda 17598000 351960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06600e+03 1.22268e+04 4.20504e+01 5.95460e+01 -9.05923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56038e+04 -1.52333e+04 -1.26035e+05 3.16835e+04 -9.43515e+04 Temperature Pressure (bar) Constr. rmsd 3.03068e+02 2.94849e+01 2.00245e-04 DD step 17598499 load imb.: force 20.0% Step Time Lambda 17598500 351970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08455e+03 1.20556e+04 2.17190e+01 5.59597e+01 -9.13066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45903e+04 -1.52466e+04 -1.25926e+05 3.11211e+04 -9.48046e+04 Temperature Pressure (bar) Constr. rmsd 2.97688e+02 -4.98842e+01 1.88880e-04 DD step 17598999 load imb.: force 18.9% Step Time Lambda 17599000 351980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04168e+03 1.22839e+04 3.80724e+01 5.57122e+01 -9.07332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56514e+04 -1.53571e+04 -1.26322e+05 3.12401e+04 -9.50821e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 9.15940e+01 2.08935e-04 DD step 17599499 load imb.: force 17.9% Step Time Lambda 17599500 351990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06900e+03 1.22033e+04 2.16356e+01 6.88970e+01 -9.12870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48388e+04 -1.51580e+04 -1.25921e+05 3.16970e+04 -9.42240e+04 Temperature Pressure (bar) Constr. rmsd 3.03197e+02 7.20274e+01 2.07349e-04 DD step 17599999 load imb.: force 18.3% Step Time Lambda 17600000 352000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18422e+03 1.21528e+04 2.36295e+01 6.75865e+01 -9.06073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43549e+04 -1.53273e+04 -1.24861e+05 3.18717e+04 -9.29896e+04 Temperature Pressure (bar) Constr. rmsd 3.04868e+02 9.82238e+00 2.04832e-04 DD step 17600499 load imb.: force 19.6% Step Time Lambda 17600500 352010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01110e+03 1.23886e+04 2.22384e+01 4.82444e+01 -9.15667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45214e+04 -1.51254e+04 -1.25743e+05 3.11247e+04 -9.46187e+04 Temperature Pressure (bar) Constr. rmsd 2.97723e+02 2.25108e+01 2.02463e-04 DD step 17600999 load imb.: force 19.0% Step Time Lambda 17601000 352020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88870e+03 1.25913e+04 1.97515e+01 6.55611e+01 -9.10024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46979e+04 -1.52811e+04 -1.25416e+05 3.10710e+04 -9.43451e+04 Temperature Pressure (bar) Constr. rmsd 2.97209e+02 -2.74846e+01 1.93192e-04 DD step 17601499 load imb.: force 19.1% Step Time Lambda 17601500 352030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00698e+03 1.22641e+04 2.81504e+01 5.12751e+01 -9.09544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49071e+04 -1.53314e+04 -1.25842e+05 3.10687e+04 -9.47737e+04 Temperature Pressure (bar) Constr. rmsd 2.97188e+02 3.81069e+01 1.90283e-04 DD step 17601999 load imb.: force 17.0% Step Time Lambda 17602000 352040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90048e+03 1.21606e+04 3.80849e+01 7.22890e+01 -9.08775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50349e+04 -1.51367e+04 -1.25878e+05 3.11983e+04 -9.46794e+04 Temperature Pressure (bar) Constr. rmsd 2.98427e+02 -4.14528e+00 2.00799e-04 DD step 17602499 load imb.: force 17.9% Step Time Lambda 17602500 352050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92471e+03 1.24065e+04 3.78529e+01 6.24957e+01 -9.20833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49510e+04 -1.52006e+04 -1.26803e+05 3.15475e+04 -9.52558e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 4.40150e+00 2.08021e-04 DD step 17602999 load imb.: force 20.6% Step Time Lambda 17603000 352060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97286e+03 1.23951e+04 3.81139e+01 6.92354e+01 -9.18758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48507e+04 -1.51427e+04 -1.26394e+05 3.09312e+04 -9.54626e+04 Temperature Pressure (bar) Constr. rmsd 2.95872e+02 -6.83881e+00 2.02688e-04 DD step 17603499 load imb.: force 18.7% Step Time Lambda 17603500 352070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09983e+03 1.22009e+04 1.54601e+01 4.26149e+01 -9.11445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49192e+04 -1.52504e+04 -1.25955e+05 3.11519e+04 -9.48035e+04 Temperature Pressure (bar) Constr. rmsd 2.97983e+02 -5.31877e+00 1.84640e-04 DD step 17603999 load imb.: force 18.4% Step Time Lambda 17604000 352080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90595e+03 1.23927e+04 4.32715e+01 7.77697e+01 -9.10813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58035e+04 -1.52953e+04 -1.26760e+05 3.12883e+04 -9.54720e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 -5.36906e+01 1.93505e-04 DD step 17604499 load imb.: force 21.7% Step Time Lambda 17604500 352090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01841e+03 1.21323e+04 2.62268e+01 6.01938e+01 -9.16557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42918e+04 -1.51754e+04 -1.25886e+05 3.13166e+04 -9.45691e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 -9.94014e+01 1.94404e-04 DD step 17604999 load imb.: force 18.2% Step Time Lambda 17605000 352100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96896e+03 1.25283e+04 2.69978e+01 5.65657e+01 -9.07155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52065e+04 -1.53966e+04 -1.25738e+05 3.14864e+04 -9.42514e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 -7.59794e+01 1.98156e-04 DD step 17605499 load imb.: force 19.3% Step Time Lambda 17605500 352110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18837e+03 1.23395e+04 3.00930e+01 5.10760e+01 -9.13224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49151e+04 -1.53676e+04 -1.25996e+05 3.13582e+04 -9.46379e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 6.77708e+01 1.88889e-04 DD step 17605999 load imb.: force 20.1% Step Time Lambda 17606000 352120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99226e+03 1.22971e+04 3.07595e+01 5.48566e+01 -9.06102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49320e+04 -1.52733e+04 -1.25441e+05 3.12981e+04 -9.41424e+04 Temperature Pressure (bar) Constr. rmsd 2.99381e+02 -8.02466e+01 1.95887e-04 DD step 17606499 load imb.: force 20.0% Step Time Lambda 17606500 352130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11879e+03 1.21207e+04 2.81448e+01 5.41736e+01 -9.07259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48638e+04 -1.52240e+04 -1.25492e+05 3.14293e+04 -9.40626e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 -2.73434e+01 2.03173e-04 DD step 17606999 load imb.: force 21.1% Step Time Lambda 17607000 352140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19736e+03 1.21270e+04 3.02547e+01 6.09026e+01 -9.11555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43155e+04 -1.52845e+04 -1.25340e+05 3.12454e+04 -9.40946e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 -4.42467e+01 1.90675e-04 DD step 17607499 load imb.: force 18.8% Step Time Lambda 17607500 352150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02939e+03 1.21837e+04 1.84024e+01 5.56897e+01 -9.06753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49128e+04 -1.53354e+04 -1.25636e+05 3.20228e+04 -9.36136e+04 Temperature Pressure (bar) Constr. rmsd 3.06313e+02 -2.26770e+01 2.05333e-04 DD step 17607999 load imb.: force 20.3% Step Time Lambda 17608000 352160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75407e+03 1.22456e+04 3.63648e+01 5.13947e+01 -9.10198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45707e+04 -1.51991e+04 -1.25702e+05 3.20752e+04 -9.36270e+04 Temperature Pressure (bar) Constr. rmsd 3.06815e+02 4.15396e+01 2.13354e-04 DD step 17608499 load imb.: force 18.8% Step Time Lambda 17608500 352170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97390e+03 1.22451e+04 1.26724e+01 5.46960e+01 -9.11112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52547e+04 -1.52169e+04 -1.26296e+05 3.15899e+04 -9.47065e+04 Temperature Pressure (bar) Constr. rmsd 3.02173e+02 6.06226e+01 1.85741e-04 DD step 17608999 load imb.: force 20.8% Step Time Lambda 17609000 352180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08932e+03 1.21401e+04 2.17707e+01 4.65699e+01 -9.14775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44766e+04 -1.53031e+04 -1.25960e+05 3.11016e+04 -9.48579e+04 Temperature Pressure (bar) Constr. rmsd 2.97502e+02 -1.05831e+01 1.92308e-04 DD step 17609499 load imb.: force 20.4% Step Time Lambda 17609500 352190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13277e+03 1.22470e+04 3.34493e+01 6.26943e+01 -9.17035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44816e+04 -1.51871e+04 -1.25896e+05 3.13081e+04 -9.45882e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 -6.04301e+01 1.98762e-04 DD step 17609999 load imb.: force 16.7% Step Time Lambda 17610000 352200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19742e+03 1.23929e+04 2.85681e+01 5.12725e+01 -9.11116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57256e+04 -1.53831e+04 -1.26550e+05 3.11268e+04 -9.54234e+04 Temperature Pressure (bar) Constr. rmsd 2.97743e+02 3.53751e+01 2.06078e-04 DD step 17610499 load imb.: force 22.0% Step Time Lambda 17610500 352210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06585e+03 1.24213e+04 3.77783e+01 5.08462e+01 -9.08356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45317e+04 -1.53088e+04 -1.25100e+05 3.15131e+04 -9.35872e+04 Temperature Pressure (bar) Constr. rmsd 3.01438e+02 -8.86955e+01 1.97780e-04 DD step 17610999 load imb.: force 21.7% Step Time Lambda 17611000 352220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90637e+03 1.22460e+04 1.42545e+01 4.63940e+01 -9.14722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48886e+04 -1.52666e+04 -1.26414e+05 3.15032e+04 -9.49111e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 -8.80220e+01 1.98644e-04 DD step 17611499 load imb.: force 20.7% Step Time Lambda 17611500 352230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21390e+03 1.23264e+04 1.78052e+01 4.87184e+01 -9.11256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49672e+04 -1.53378e+04 -1.25824e+05 3.13797e+04 -9.44440e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 -5.63940e+00 1.99211e-04 DD step 17611999 load imb.: force 18.3% Step Time Lambda 17612000 352240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13386e+03 1.23661e+04 1.76408e+01 7.02954e+01 -9.12613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52741e+04 -1.53245e+04 -1.26272e+05 3.08866e+04 -9.53854e+04 Temperature Pressure (bar) Constr. rmsd 2.95445e+02 9.75065e+00 1.89815e-04 DD step 17612499 load imb.: force 18.4% Step Time Lambda 17612500 352250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02433e+03 1.23694e+04 3.55963e+01 5.14279e+01 -9.14378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48519e+04 -1.53386e+04 -1.26148e+05 3.14556e+04 -9.46919e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 -7.33036e+01 1.97907e-04 DD step 17612999 load imb.: force 20.9% Step Time Lambda 17613000 352260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04796e+03 1.21573e+04 3.75875e+01 6.18148e+01 -9.07377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50898e+04 -1.51388e+04 -1.25662e+05 3.12759e+04 -9.43856e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 1.25042e+02 2.02654e-04 DD step 17613499 load imb.: force 16.9% Step Time Lambda 17613500 352270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12535e+03 1.23654e+04 2.69096e+01 5.34081e+01 -9.05121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55639e+04 -1.53476e+04 -1.25853e+05 3.13734e+04 -9.44791e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 3.06163e-01 1.85283e-04 DD step 17613999 load imb.: force 19.1% Step Time Lambda 17614000 352280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14205e+03 1.22800e+04 2.35112e+01 5.60123e+01 -9.12635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46232e+04 -1.53496e+04 -1.25735e+05 3.13974e+04 -9.43374e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 -4.93069e+01 2.00825e-04 DD step 17614499 load imb.: force 16.6% Step Time Lambda 17614500 352290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09483e+03 1.24491e+04 2.15917e+01 6.66247e+01 -9.14736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52122e+04 -1.54196e+04 -1.26473e+05 3.14603e+04 -9.50130e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 5.91767e+01 2.06528e-04 DD step 17614999 load imb.: force 18.7% Step Time Lambda 17615000 352300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05489e+03 1.23068e+04 3.87222e+01 4.84683e+01 -9.14383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52960e+04 -1.54433e+04 -1.26729e+05 3.13918e+04 -9.53368e+04 Temperature Pressure (bar) Constr. rmsd 3.00278e+02 3.90792e+01 2.01375e-04 DD step 17615499 load imb.: force 17.8% Step Time Lambda 17615500 352310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11639e+03 1.20772e+04 2.41289e+01 7.93619e+01 -9.17132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40309e+04 -1.51929e+04 -1.25640e+05 3.13044e+04 -9.43355e+04 Temperature Pressure (bar) Constr. rmsd 2.99442e+02 -8.61446e+01 1.91922e-04 DD step 17615999 load imb.: force 17.6% Step Time Lambda 17616000 352320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03855e+03 1.22250e+04 2.29805e+01 5.90338e+01 -9.12642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43327e+04 -1.52463e+04 -1.25498e+05 3.08113e+04 -9.46862e+04 Temperature Pressure (bar) Constr. rmsd 2.94725e+02 1.26199e+01 1.91047e-04 DD step 17616499 load imb.: force 20.8% Step Time Lambda 17616500 352330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03223e+03 1.21173e+04 2.74784e+01 5.45182e+01 -9.10471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45265e+04 -1.51727e+04 -1.25515e+05 3.14030e+04 -9.41118e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 -2.79411e+01 1.98676e-04 DD step 17616999 load imb.: force 18.2% Step Time Lambda 17617000 352340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03361e+03 1.23956e+04 4.07677e+01 6.17676e+01 -9.19500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46863e+04 -1.53497e+04 -1.26454e+05 3.08336e+04 -9.56207e+04 Temperature Pressure (bar) Constr. rmsd 2.94938e+02 -5.39832e+00 2.00544e-04 DD step 17617499 load imb.: force 17.4% Step Time Lambda 17617500 352350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15551e+03 1.21697e+04 3.57981e+01 5.37194e+01 -9.15404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51038e+04 -1.52415e+04 -1.26471e+05 3.15606e+04 -9.49103e+04 Temperature Pressure (bar) Constr. rmsd 3.01893e+02 1.22340e+02 1.98837e-04 DD step 17617999 load imb.: force 19.7% Step Time Lambda 17618000 352360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05518e+03 1.22724e+04 2.96252e+01 5.14561e+01 -9.10786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46582e+04 -1.51817e+04 -1.25510e+05 3.10553e+04 -9.44545e+04 Temperature Pressure (bar) Constr. rmsd 2.97059e+02 2.76860e+00 1.93770e-04 DD step 17618499 load imb.: force 18.6% Step Time Lambda 17618500 352370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20872e+03 1.21168e+04 3.19808e+01 6.75517e+01 -9.13734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48273e+04 -1.51314e+04 -1.25907e+05 3.15614e+04 -9.43456e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 7.02482e+01 2.01117e-04 DD step 17618999 load imb.: force 18.8% Step Time Lambda 17619000 352380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83397e+03 1.24387e+04 2.62610e+01 6.85599e+01 -9.15963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50040e+04 -1.53686e+04 -1.26601e+05 3.13596e+04 -9.52419e+04 Temperature Pressure (bar) Constr. rmsd 2.99970e+02 -2.37044e+01 1.98619e-04 DD step 17619499 load imb.: force 18.0% Step Time Lambda 17619500 352390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09520e+03 1.22104e+04 2.60130e+01 6.63108e+01 -9.12374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42683e+04 -1.53001e+04 -1.25408e+05 3.16974e+04 -9.37105e+04 Temperature Pressure (bar) Constr. rmsd 3.03201e+02 -3.19592e+01 1.96281e-04 DD step 17619999 load imb.: force 17.5% Step Time Lambda 17620000 352400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11737e+03 1.24042e+04 2.33665e+01 7.10021e+01 -9.08523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52100e+04 -1.54856e+04 -1.25932e+05 3.10702e+04 -9.48618e+04 Temperature Pressure (bar) Constr. rmsd 2.97201e+02 -1.05574e+01 1.99968e-04 DD step 17620499 load imb.: force 18.4% Step Time Lambda 17620500 352410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01530e+03 1.23730e+04 2.54489e+01 4.54083e+01 -9.12821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49476e+04 -1.53082e+04 -1.26079e+05 3.18309e+04 -9.42479e+04 Temperature Pressure (bar) Constr. rmsd 3.04478e+02 5.28159e+00 2.01638e-04 DD step 17620999 load imb.: force 18.7% Step Time Lambda 17621000 352420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08440e+03 1.22097e+04 2.42693e+01 6.12876e+01 -9.11135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50370e+04 -1.51811e+04 -1.25952e+05 3.11585e+04 -9.47935e+04 Temperature Pressure (bar) Constr. rmsd 2.98046e+02 -5.72782e+01 1.79754e-04 DD step 17621499 load imb.: force 22.9% Step Time Lambda 17621500 352430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04167e+03 1.20954e+04 1.76388e+01 8.36641e+01 -9.13222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49616e+04 -1.52136e+04 -1.26259e+05 3.09214e+04 -9.53377e+04 Temperature Pressure (bar) Constr. rmsd 2.95778e+02 -4.83731e+01 1.90072e-04 DD step 17621999 load imb.: force 17.0% Step Time Lambda 17622000 352440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12550e+03 1.23102e+04 2.40616e+01 5.42211e+01 -9.12584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49552e+04 -1.52379e+04 -1.25937e+05 3.12269e+04 -9.47105e+04 Temperature Pressure (bar) Constr. rmsd 2.98701e+02 1.82461e+00 1.98537e-04 DD step 17622499 load imb.: force 20.4% Step Time Lambda 17622500 352450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02647e+03 1.21754e+04 2.68704e+01 6.32598e+01 -9.07352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57964e+04 -1.52917e+04 -1.26531e+05 3.15180e+04 -9.50132e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 8.12218e+01 1.92396e-04 DD step 17622999 load imb.: force 19.7% Step Time Lambda 17623000 352460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22500e+03 1.19779e+04 3.30696e+01 4.12274e+01 -9.10523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51378e+04 -1.52145e+04 -1.26127e+05 3.15699e+04 -9.45576e+04 Temperature Pressure (bar) Constr. rmsd 3.01981e+02 8.68450e+01 2.00982e-04 DD step 17623499 load imb.: force 17.9% Step Time Lambda 17623500 352470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26788e+03 1.25711e+04 4.01886e+01 5.83935e+01 -9.13404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50982e+04 -1.55023e+04 -1.26003e+05 3.10134e+04 -9.49899e+04 Temperature Pressure (bar) Constr. rmsd 2.96659e+02 -2.51584e+01 1.94291e-04 DD step 17623999 load imb.: force 21.1% Step Time Lambda 17624000 352480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18044e+03 1.22536e+04 2.52309e+01 5.90738e+01 -9.14860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50006e+04 -1.53469e+04 -1.26315e+05 3.15890e+04 -9.47261e+04 Temperature Pressure (bar) Constr. rmsd 3.02164e+02 6.38000e+01 1.90952e-04 DD step 17624499 load imb.: force 17.3% Step Time Lambda 17624500 352490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13980e+03 1.22782e+04 5.59204e+01 5.74440e+01 -9.11762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47475e+04 -1.53440e+04 -1.25736e+05 3.14086e+04 -9.43278e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 -7.98502e+00 1.99361e-04 DD step 17624999 load imb.: force 17.8% Step Time Lambda 17625000 352500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03047e+03 1.23159e+04 2.41534e+01 8.94712e+01 -9.14091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48833e+04 -1.52970e+04 -1.26129e+05 3.19320e+04 -9.41974e+04 Temperature Pressure (bar) Constr. rmsd 3.05445e+02 2.34322e+01 1.89132e-04 DD step 17625499 load imb.: force 19.6% Step Time Lambda 17625500 352510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95716e+03 1.22334e+04 3.79624e+01 6.63957e+01 -9.08134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46204e+04 -1.52449e+04 -1.25384e+05 3.11334e+04 -9.42505e+04 Temperature Pressure (bar) Constr. rmsd 2.97806e+02 7.50264e+01 1.83140e-04 DD step 17625999 load imb.: force 19.6% Step Time Lambda 17626000 352520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96422e+03 1.24191e+04 3.85594e+01 7.20238e+01 -9.18792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44723e+04 -1.52917e+04 -1.26149e+05 3.11237e+04 -9.50256e+04 Temperature Pressure (bar) Constr. rmsd 2.97714e+02 -5.04852e+01 1.79736e-04 DD step 17626499 load imb.: force 18.1% Step Time Lambda 17626500 352530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04869e+03 1.21363e+04 3.18880e+01 7.66567e+01 -9.15774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48815e+04 -1.52635e+04 -1.26429e+05 3.10306e+04 -9.53982e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 -8.69342e+00 1.99770e-04 DD step 17626999 load imb.: force 21.0% Step Time Lambda 17627000 352540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25616e+03 1.23947e+04 2.25927e+01 6.94561e+01 -9.16679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51897e+04 -1.53900e+04 -1.26505e+05 3.14545e+04 -9.50502e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 4.60701e+00 1.98669e-04 DD step 17627499 load imb.: force 20.4% Step Time Lambda 17627500 352550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15381e+03 1.22748e+04 3.80494e+01 6.57329e+01 -9.15243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47371e+04 -1.53396e+04 -1.26069e+05 3.10154e+04 -9.50532e+04 Temperature Pressure (bar) Constr. rmsd 2.96678e+02 -1.44254e+02 2.07999e-04 DD step 17627999 load imb.: force 20.1% Step Time Lambda 17628000 352560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01183e+03 1.24090e+04 3.43736e+01 7.92214e+01 -9.04247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56570e+04 -1.53530e+04 -1.25900e+05 3.10585e+04 -9.48417e+04 Temperature Pressure (bar) Constr. rmsd 2.97090e+02 2.66036e+01 1.84854e-04 DD step 17628499 load imb.: force 21.4% Step Time Lambda 17628500 352570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05669e+03 1.22180e+04 3.07163e+01 8.91969e+01 -9.07104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46830e+04 -1.53020e+04 -1.25301e+05 3.14539e+04 -9.38470e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 -1.09274e+00 1.95848e-04 DD step 17628999 load imb.: force 19.6% Step Time Lambda 17629000 352580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23455e+03 1.23382e+04 4.06052e+01 6.56373e+01 -9.15076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51868e+04 -1.53730e+04 -1.26389e+05 3.19753e+04 -9.44132e+04 Temperature Pressure (bar) Constr. rmsd 3.05859e+02 -1.80299e+00 1.92743e-04 DD step 17629499 load imb.: force 19.4% Step Time Lambda 17629500 352590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13995e+03 1.22979e+04 1.50031e+01 5.26710e+01 -9.14889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50067e+04 -1.52810e+04 -1.26271e+05 3.16874e+04 -9.45837e+04 Temperature Pressure (bar) Constr. rmsd 3.03105e+02 -2.36968e+01 2.00936e-04 DD step 17629999 load imb.: force 17.6% Step Time Lambda 17630000 352600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21633e+03 1.23593e+04 2.44699e+01 5.20066e+01 -9.06266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51740e+04 -1.53109e+04 -1.25459e+05 3.19218e+04 -9.35376e+04 Temperature Pressure (bar) Constr. rmsd 3.05348e+02 -1.46233e+01 2.02438e-04 DD step 17630499 load imb.: force 18.1% Step Time Lambda 17630500 352610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13913e+03 1.23275e+04 2.21412e+01 6.39923e+01 -9.18578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50912e+04 -1.52477e+04 -1.26644e+05 3.12893e+04 -9.53545e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 7.43531e+01 2.05306e-04 DD step 17630999 load imb.: force 16.4% Step Time Lambda 17631000 352620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11075e+03 1.20412e+04 2.54171e+01 5.04214e+01 -9.15687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44739e+04 -1.50789e+04 -1.25894e+05 3.15151e+04 -9.43786e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 1.92201e+01 1.98565e-04 DD step 17631499 load imb.: force 18.1% Step Time Lambda 17631500 352630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96949e+03 1.21795e+04 3.14032e+01 4.93219e+01 -9.05823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50368e+04 -1.51379e+04 -1.25527e+05 3.12558e+04 -9.42715e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 -4.96149e+01 1.94280e-04 DD step 17631999 load imb.: force 17.8% Step Time Lambda 17632000 352640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01546e+03 1.23796e+04 4.21989e+01 8.60529e+01 -9.11520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50148e+04 -1.53441e+04 -1.25988e+05 3.15619e+04 -9.44256e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 2.62100e+01 1.97153e-04 DD step 17632499 load imb.: force 19.5% Step Time Lambda 17632500 352650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00222e+03 1.19154e+04 4.42888e+01 4.31835e+01 -9.09995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41348e+04 -1.50484e+04 -1.25178e+05 3.12632e+04 -9.39144e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 -1.20051e+02 1.82444e-04 DD step 17632999 load imb.: force 17.0% Step Time Lambda 17633000 352660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07352e+03 1.21919e+04 2.20613e+01 5.19870e+01 -9.11934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50828e+04 -1.52120e+04 -1.26149e+05 3.14263e+04 -9.47224e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -3.45228e+01 1.90950e-04 DD step 17633499 load imb.: force 19.7% Step Time Lambda 17633500 352670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35279e+03 1.24036e+04 2.12427e+01 5.20436e+01 -9.11060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51078e+04 -1.55498e+04 -1.25934e+05 3.16293e+04 -9.43047e+04 Temperature Pressure (bar) Constr. rmsd 3.02550e+02 -6.82159e+01 1.95801e-04 DD step 17633999 load imb.: force 20.2% Step Time Lambda 17634000 352680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22134e+03 1.24084e+04 1.65992e+01 7.28194e+01 -9.10894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51901e+04 -1.52171e+04 -1.25777e+05 3.09598e+04 -9.48176e+04 Temperature Pressure (bar) Constr. rmsd 2.96146e+02 -7.79802e+01 1.85522e-04 DD step 17634499 load imb.: force 19.5% Step Time Lambda 17634500 352690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23105e+03 1.22954e+04 4.30256e+01 8.89066e+01 -9.14554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53345e+04 -1.52634e+04 -1.26395e+05 3.08348e+04 -9.55601e+04 Temperature Pressure (bar) Constr. rmsd 2.94950e+02 -6.17027e+01 1.96246e-04 DD step 17634999 load imb.: force 18.2% Step Time Lambda 17635000 352700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10027e+03 1.20349e+04 2.48828e+01 4.36751e+01 -9.06093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48622e+04 -1.51955e+04 -1.25463e+05 3.12563e+04 -9.42070e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 5.71938e+01 1.96540e-04 DD step 17635499 load imb.: force 18.0% Step Time Lambda 17635500 352710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01751e+03 1.23187e+04 2.47906e+01 7.55229e+01 -9.13398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53650e+04 -1.52825e+04 -1.26551e+05 3.17062e+04 -9.48446e+04 Temperature Pressure (bar) Constr. rmsd 3.03285e+02 7.24089e+01 2.01632e-04 DD step 17635999 load imb.: force 19.4% Step Time Lambda 17636000 352720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11220e+03 1.23724e+04 2.06096e+01 6.86838e+01 -9.10150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45136e+04 -1.53703e+04 -1.25325e+05 3.13226e+04 -9.40024e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 -2.87090e+01 1.97606e-04 DD step 17636499 load imb.: force 18.2% Step Time Lambda 17636500 352730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05125e+03 1.25005e+04 2.75988e+01 7.57497e+01 -9.09556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53327e+04 -1.54183e+04 -1.26052e+05 3.16504e+04 -9.44011e+04 Temperature Pressure (bar) Constr. rmsd 3.02751e+02 -1.56791e+01 1.93252e-04 DD step 17636999 load imb.: force 19.0% Step Time Lambda 17637000 352740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05323e+03 1.21743e+04 2.93001e+01 7.54355e+01 -9.16578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45482e+04 -1.51041e+04 -1.25978e+05 3.14195e+04 -9.45583e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 2.02541e+01 2.05146e-04 DD step 17637499 load imb.: force 19.6% Step Time Lambda 17637500 352750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84752e+03 1.20976e+04 1.82318e+01 6.34417e+01 -9.08585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48347e+04 -1.51552e+04 -1.25822e+05 3.16411e+04 -9.41806e+04 Temperature Pressure (bar) Constr. rmsd 3.02662e+02 1.36290e+01 2.01067e-04 DD step 17637999 load imb.: force 19.9% Step Time Lambda 17638000 352760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92965e+03 1.20634e+04 2.51233e+01 4.50888e+01 -9.12895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44546e+04 -1.51822e+04 -1.25863e+05 3.19369e+04 -9.39262e+04 Temperature Pressure (bar) Constr. rmsd 3.05492e+02 1.10416e+01 1.86851e-04 DD step 17638499 load imb.: force 20.1% Step Time Lambda 17638500 352770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03378e+03 1.21871e+04 2.96491e+01 5.26330e+01 -9.07829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53231e+04 -1.53615e+04 -1.26164e+05 3.16400e+04 -9.45244e+04 Temperature Pressure (bar) Constr. rmsd 3.02652e+02 -4.19245e+01 1.97961e-04 DD step 17638999 load imb.: force 17.9% Step Time Lambda 17639000 352780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05113e+03 1.22022e+04 2.64466e+01 6.41828e+01 -9.09976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59888e+04 -1.53095e+04 -1.26952e+05 3.13735e+04 -9.55786e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 -9.67111e+00 1.95035e-04 DD step 17639499 load imb.: force 18.2% Step Time Lambda 17639500 352790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87746e+03 1.20444e+04 1.84892e+01 5.85566e+01 -9.10224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48776e+04 -1.51513e+04 -1.26052e+05 3.14907e+04 -9.45617e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 -7.20769e+01 2.01285e-04 DD step 17639999 load imb.: force 18.8% Step Time Lambda 17640000 352800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17351e+03 1.21356e+04 2.62429e+01 4.86723e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40691e+04 -1.52666e+04 -1.25081e+05 3.09072e+04 -9.41733e+04 Temperature Pressure (bar) Constr. rmsd 2.95643e+02 -2.82460e+01 1.97370e-04 DD step 17640499 load imb.: force 22.2% Step Time Lambda 17640500 352810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06918e+03 1.22514e+04 2.09709e+01 6.22215e+01 -9.05564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49879e+04 -1.53636e+04 -1.25504e+05 3.14054e+04 -9.40986e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 -2.94773e+01 1.95730e-04 DD step 17640999 load imb.: force 24.6% Step Time Lambda 17641000 352820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11177e+03 1.22179e+04 2.45948e+01 5.71680e+01 -9.09279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53596e+04 -1.53830e+04 -1.26259e+05 3.13224e+04 -9.49367e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 4.47277e+01 1.89646e-04 DD step 17641499 load imb.: force 21.0% Step Time Lambda 17641500 352830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93232e+03 1.21035e+04 3.28208e+01 5.68763e+01 -9.11468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43072e+04 -1.51956e+04 -1.25524e+05 3.18899e+04 -9.36342e+04 Temperature Pressure (bar) Constr. rmsd 3.05043e+02 8.87646e+00 2.00992e-04 DD step 17641999 load imb.: force 17.3% Step Time Lambda 17642000 352840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92063e+03 1.20165e+04 1.70652e+01 6.55930e+01 -9.10407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43397e+04 -1.51115e+04 -1.25472e+05 3.15279e+04 -9.39441e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 9.64596e+00 2.04628e-04 DD step 17642499 load imb.: force 18.8% Step Time Lambda 17642500 352850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19793e+03 1.23312e+04 3.19134e+01 5.06190e+01 -9.15988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42341e+04 -1.52993e+04 -1.25521e+05 3.19014e+04 -9.36192e+04 Temperature Pressure (bar) Constr. rmsd 3.05152e+02 -3.32668e+01 1.92858e-04 DD step 17642999 load imb.: force 21.1% Step Time Lambda 17643000 352860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17290e+03 1.20453e+04 3.28088e+01 4.64641e+01 -9.10104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45324e+04 -1.53845e+04 -1.25630e+05 3.11452e+04 -9.44847e+04 Temperature Pressure (bar) Constr. rmsd 2.97919e+02 -2.51418e+01 1.89930e-04 DD step 17643499 load imb.: force 19.2% Step Time Lambda 17643500 352870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09963e+03 1.23278e+04 2.64702e+01 7.23988e+01 -9.13340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52096e+04 -1.54099e+04 -1.26427e+05 3.12897e+04 -9.51376e+04 Temperature Pressure (bar) Constr. rmsd 2.99301e+02 -7.24718e+01 2.06270e-04 DD step 17643999 load imb.: force 20.2% Step Time Lambda 17644000 352880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90934e+03 1.23851e+04 4.33599e+01 5.38005e+01 -9.16451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45199e+04 -1.52423e+04 -1.26016e+05 3.19024e+04 -9.41132e+04 Temperature Pressure (bar) Constr. rmsd 3.05162e+02 -1.14656e+02 1.91786e-04 DD step 17644499 load imb.: force 18.0% Step Time Lambda 17644500 352890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05489e+03 1.22805e+04 2.56558e+01 5.93351e+01 -9.12883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45235e+04 -1.52856e+04 -1.25677e+05 3.19813e+04 -9.36958e+04 Temperature Pressure (bar) Constr. rmsd 3.05917e+02 9.69434e+00 2.14770e-04 DD step 17644999 load imb.: force 17.2% Step Time Lambda 17645000 352900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97367e+03 1.22436e+04 2.11441e+01 5.87970e+01 -9.14441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47502e+04 -1.52741e+04 -1.26171e+05 3.15555e+04 -9.46158e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 7.05422e+01 2.03407e-04 DD step 17645499 load imb.: force 18.5% Step Time Lambda 17645500 352910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93781e+03 1.23031e+04 2.82722e+01 5.86413e+01 -9.15984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45643e+04 -1.52298e+04 -1.26065e+05 3.13544e+04 -9.47103e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 7.73996e+01 1.95467e-04 DD step 17645999 load imb.: force 19.6% Step Time Lambda 17646000 352920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93323e+03 1.22620e+04 2.99482e+01 6.34066e+01 -9.17413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46275e+04 -1.51498e+04 -1.26230e+05 3.13225e+04 -9.49076e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 -1.05267e+01 1.93713e-04 DD step 17646499 load imb.: force 18.2% Step Time Lambda 17646500 352930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13660e+03 1.20934e+04 4.25220e+01 3.86001e+01 -9.16003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46738e+04 -1.51750e+04 -1.26138e+05 3.13109e+04 -9.48271e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 -1.53436e+02 2.06498e-04 DD step 17646999 load imb.: force 19.3% Step Time Lambda 17647000 352940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18695e+03 1.23046e+04 3.55029e+01 5.26101e+01 -9.15753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55473e+04 -1.54681e+04 -1.27011e+05 3.12539e+04 -9.57572e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 -1.21123e+01 1.95868e-04 DD step 17647499 load imb.: force 19.2% Step Time Lambda 17647500 352950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97205e+03 1.21186e+04 2.10466e+01 4.65816e+01 -9.15922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53909e+04 -1.52534e+04 -1.27078e+05 3.10145e+04 -9.60638e+04 Temperature Pressure (bar) Constr. rmsd 2.96669e+02 1.24836e+01 1.93679e-04 DD step 17647999 load imb.: force 18.4% Step Time Lambda 17648000 352960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01358e+03 1.23853e+04 2.46162e+01 5.49075e+01 -9.16835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50616e+04 -1.54188e+04 -1.26685e+05 3.14840e+04 -9.52014e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 -2.27614e+01 1.93212e-04 DD step 17648499 load imb.: force 18.4% Step Time Lambda 17648500 352970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14555e+03 1.22247e+04 2.71253e+01 4.84889e+01 -9.16280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50316e+04 -1.52136e+04 -1.26427e+05 3.13521e+04 -9.50752e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 -1.80860e+01 1.93338e-04 DD step 17648999 load imb.: force 18.8% Step Time Lambda 17649000 352980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04849e+03 1.22312e+04 3.08460e+01 8.53575e+01 -9.13845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50920e+04 -1.52842e+04 -1.26365e+05 3.12413e+04 -9.51234e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 -5.29877e+00 1.97075e-04 DD step 17649499 load imb.: force 21.1% Step Time Lambda 17649500 352990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90233e+03 1.21947e+04 2.40298e+01 4.69130e+01 -9.16750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44229e+04 -1.51561e+04 -1.26086e+05 3.10854e+04 -9.50006e+04 Temperature Pressure (bar) Constr. rmsd 2.97347e+02 -4.95898e+01 1.98593e-04 DD step 17649999 load imb.: force 17.0% Step Time Lambda 17650000 353000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17213e+03 1.21724e+04 3.06767e+01 5.09146e+01 -9.10305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50098e+04 -1.52888e+04 -1.25903e+05 3.15459e+04 -9.43571e+04 Temperature Pressure (bar) Constr. rmsd 3.01752e+02 -3.56649e+01 2.04043e-04 DD step 17650499 load imb.: force 19.6% Step Time Lambda 17650500 353010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02239e+03 1.21991e+04 3.02344e+01 6.09155e+01 -9.13032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46772e+04 -1.52183e+04 -1.25886e+05 3.11896e+04 -9.46965e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 -3.88436e+01 1.87912e-04 DD step 17650999 load imb.: force 17.4% Step Time Lambda 17651000 353020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26144e+03 1.21605e+04 1.78860e+01 5.58755e+01 -9.16509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49970e+04 -1.53460e+04 -1.26498e+05 3.17110e+04 -9.47872e+04 Temperature Pressure (bar) Constr. rmsd 3.03332e+02 5.90330e+01 2.05608e-04 DD step 17651499 load imb.: force 19.5% Step Time Lambda 17651500 353030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06901e+03 1.22385e+04 2.60554e+01 8.24930e+01 -9.12827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52909e+04 -1.53755e+04 -1.26533e+05 3.12687e+04 -9.52644e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 6.26037e+01 2.06312e-04 DD step 17651999 load imb.: force 19.1% Step Time Lambda 17652000 353040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01447e+03 1.19150e+04 2.23445e+01 6.46880e+01 -9.10594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44228e+04 -1.51084e+04 -1.25574e+05 3.15870e+04 -9.39872e+04 Temperature Pressure (bar) Constr. rmsd 3.02145e+02 -5.19944e+01 2.02090e-04 DD step 17652499 load imb.: force 19.5% Step Time Lambda 17652500 353050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98954e+03 1.22766e+04 2.60758e+01 3.24536e+01 -9.13477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40167e+04 -1.51250e+04 -1.25165e+05 3.19055e+04 -9.32592e+04 Temperature Pressure (bar) Constr. rmsd 3.05191e+02 4.66212e+01 2.07601e-04 DD step 17652999 load imb.: force 17.5% Step Time Lambda 17653000 353060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18938e+03 1.22236e+04 5.18650e+01 6.13037e+01 -9.10749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48217e+04 -1.52564e+04 -1.25627e+05 3.21256e+04 -9.35013e+04 Temperature Pressure (bar) Constr. rmsd 3.07297e+02 2.29263e+01 2.01990e-04 DD step 17653499 load imb.: force 18.9% Step Time Lambda 17653500 353070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99819e+03 1.22429e+04 3.21457e+01 6.09327e+01 -9.14675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49520e+04 -1.53802e+04 -1.26466e+05 3.15840e+04 -9.48816e+04 Temperature Pressure (bar) Constr. rmsd 3.02116e+02 -1.20083e+01 2.01594e-04 DD step 17653999 load imb.: force 20.1% Step Time Lambda 17654000 353080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04951e+03 1.21651e+04 2.17600e+01 5.91402e+01 -9.14046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51732e+04 -1.53043e+04 -1.26587e+05 3.12360e+04 -9.53506e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 1.76129e+01 2.04988e-04 DD step 17654499 load imb.: force 22.9% Step Time Lambda 17654500 353090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05442e+03 1.21583e+04 2.77721e+01 7.35655e+01 -9.11990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44312e+04 -1.52212e+04 -1.25537e+05 3.16595e+04 -9.38778e+04 Temperature Pressure (bar) Constr. rmsd 3.02839e+02 3.89374e+01 2.00848e-04 DD step 17654999 load imb.: force 17.7% Step Time Lambda 17655000 353100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85614e+03 1.21994e+04 2.10867e+01 4.76979e+01 -9.11120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43515e+04 -1.50529e+04 -1.25392e+05 3.13044e+04 -9.40876e+04 Temperature Pressure (bar) Constr. rmsd 2.99442e+02 -1.50725e+01 1.94770e-04 DD step 17655499 load imb.: force 19.3% Step Time Lambda 17655500 353110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17008e+03 1.22220e+04 2.20056e+01 5.48939e+01 -9.12315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55101e+04 -1.52981e+04 -1.26571e+05 3.11993e+04 -9.53715e+04 Temperature Pressure (bar) Constr. rmsd 2.98437e+02 1.31021e+02 1.87836e-04 DD step 17655999 load imb.: force 21.9% Step Time Lambda 17656000 353120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09487e+03 1.21963e+04 2.51654e+01 6.71350e+01 -9.13209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44702e+04 -1.51929e+04 -1.25601e+05 3.10196e+04 -9.45810e+04 Temperature Pressure (bar) Constr. rmsd 2.96717e+02 -3.34421e+01 1.93398e-04 DD step 17656499 load imb.: force 18.6% Step Time Lambda 17656500 353130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06428e+03 1.20673e+04 2.42195e+01 5.40319e+01 -9.07486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47343e+04 -1.50540e+04 -1.25327e+05 3.13746e+04 -9.39525e+04 Temperature Pressure (bar) Constr. rmsd 3.00113e+02 -5.91888e+01 1.96170e-04 DD step 17656999 load imb.: force 20.0% Step Time Lambda 17657000 353140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11070e+03 1.24844e+04 3.23630e+01 6.40753e+01 -9.11975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51037e+04 -1.54080e+04 -1.26018e+05 3.13301e+04 -9.46876e+04 Temperature Pressure (bar) Constr. rmsd 2.99688e+02 -2.23163e+01 2.01760e-04 DD step 17657499 load imb.: force 23.5% Step Time Lambda 17657500 353150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08202e+03 1.21907e+04 2.54415e+01 4.03193e+01 -9.15023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50995e+04 -1.52066e+04 -1.26470e+05 3.15054e+04 -9.49645e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 2.39438e+01 1.93897e-04 DD step 17657999 load imb.: force 25.9% Step Time Lambda 17658000 353160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86313e+03 1.21981e+04 2.51539e+01 4.75757e+01 -9.08687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45586e+04 -1.51419e+04 -1.25435e+05 3.15415e+04 -9.38938e+04 Temperature Pressure (bar) Constr. rmsd 3.01710e+02 2.59343e+01 2.01246e-04 DD step 17658499 load imb.: force 25.8% Step Time Lambda 17658500 353170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01054e+03 1.21399e+04 4.14378e+01 5.65898e+01 -9.09648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44627e+04 -1.52501e+04 -1.25429e+05 3.09581e+04 -9.44711e+04 Temperature Pressure (bar) Constr. rmsd 2.96129e+02 3.61977e+01 1.84500e-04 DD step 17658999 load imb.: force 20.0% Step Time Lambda 17659000 353180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04078e+03 1.25131e+04 2.74602e+01 4.62778e+01 -9.16476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52317e+04 -1.53914e+04 -1.26643e+05 3.16978e+04 -9.49453e+04 Temperature Pressure (bar) Constr. rmsd 3.03205e+02 7.96944e+01 1.97061e-04 DD step 17659499 load imb.: force 19.7% Step Time Lambda 17659500 353190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15234e+03 1.20475e+04 2.77424e+01 5.34851e+01 -9.14374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45384e+04 -1.52312e+04 -1.25926e+05 3.18233e+04 -9.41026e+04 Temperature Pressure (bar) Constr. rmsd 3.04405e+02 7.13959e+01 2.03884e-04 DD step 17659999 load imb.: force 17.4% Step Time Lambda 17660000 353200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02858e+03 1.22527e+04 3.55043e+01 4.19213e+01 -9.07407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46148e+04 -1.52571e+04 -1.25254e+05 3.14873e+04 -9.37667e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 -4.74819e+01 1.87974e-04 DD step 17660499 load imb.: force 17.7% Step Time Lambda 17660500 353210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24642e+03 1.23476e+04 2.13713e+01 5.88040e+01 -9.13546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49438e+04 -1.53976e+04 -1.26022e+05 3.14877e+04 -9.45340e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 -4.33486e+01 1.98298e-04 DD step 17660999 load imb.: force 20.1% Step Time Lambda 17661000 353220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07934e+03 1.23190e+04 2.17401e+01 7.00316e+01 -9.08536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51065e+04 -1.53285e+04 -1.25798e+05 3.14370e+04 -9.43615e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 2.15076e+01 2.00788e-04 DD step 17661499 load imb.: force 19.4% Step Time Lambda 17661500 353230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87372e+03 1.23148e+04 4.37183e+01 4.87008e+01 -9.10020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50384e+04 -1.51835e+04 -1.25943e+05 3.10202e+04 -9.49228e+04 Temperature Pressure (bar) Constr. rmsd 2.96724e+02 7.02350e+01 1.98748e-04 DD step 17661999 load imb.: force 18.5% Step Time Lambda 17662000 353240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87915e+03 1.22706e+04 3.32085e+01 7.12063e+01 -9.09216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47615e+04 -1.52501e+04 -1.25679e+05 3.11381e+04 -9.45410e+04 Temperature Pressure (bar) Constr. rmsd 2.97851e+02 1.53784e+01 1.91375e-04 DD step 17662499 load imb.: force 21.9% Step Time Lambda 17662500 353250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99900e+03 1.21339e+04 2.51520e+01 5.81910e+01 -9.04349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49721e+04 -1.51178e+04 -1.25309e+05 3.06665e+04 -9.46420e+04 Temperature Pressure (bar) Constr. rmsd 2.93340e+02 5.03001e+00 1.85498e-04 DD step 17662999 load imb.: force 20.5% Step Time Lambda 17663000 353260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00242e+03 1.21288e+04 3.69377e+01 4.10032e+01 -9.11945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43936e+04 -1.52387e+04 -1.25618e+05 3.12020e+04 -9.44156e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 3.44914e+01 1.86813e-04 DD step 17663499 load imb.: force 18.8% Step Time Lambda 17663500 353270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94331e+03 1.20650e+04 5.03852e+01 5.12144e+01 -9.11519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42295e+04 -1.52126e+04 -1.25484e+05 3.18653e+04 -9.36189e+04 Temperature Pressure (bar) Constr. rmsd 3.04807e+02 1.44481e+01 1.96423e-04 DD step 17663999 load imb.: force 17.6% Step Time Lambda 17664000 353280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10299e+03 1.22783e+04 2.70491e+01 4.65192e+01 -9.13020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47581e+04 -1.52144e+04 -1.25820e+05 3.13798e+04 -9.44398e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 1.01717e+01 1.93409e-04 DD step 17664499 load imb.: force 17.4% Step Time Lambda 17664500 353290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12063e+03 1.25307e+04 2.97568e+01 6.69607e+01 -9.08048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55368e+04 -1.55049e+04 -1.26098e+05 3.14674e+04 -9.46310e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 7.93118e+01 1.87746e-04 DD step 17664999 load imb.: force 20.7% Step Time Lambda 17665000 353300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15646e+03 1.23592e+04 2.99390e+01 5.47503e+01 -9.14115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55825e+04 -1.52410e+04 -1.26635e+05 3.11137e+04 -9.55210e+04 Temperature Pressure (bar) Constr. rmsd 2.97617e+02 6.08364e+01 1.98210e-04 DD step 17665499 load imb.: force 21.4% Step Time Lambda 17665500 353310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12443e+03 1.22943e+04 1.68820e+01 7.65306e+01 -9.16232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50764e+04 -1.53060e+04 -1.26493e+05 3.11662e+04 -9.53273e+04 Temperature Pressure (bar) Constr. rmsd 2.98120e+02 4.20400e+01 1.95714e-04 DD step 17665999 load imb.: force 20.7% Step Time Lambda 17666000 353320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01368e+03 1.21088e+04 2.76468e+01 7.49163e+01 -9.12510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46742e+04 -1.53003e+04 -1.26000e+05 3.18781e+04 -9.41223e+04 Temperature Pressure (bar) Constr. rmsd 3.04930e+02 -2.43240e+01 1.98359e-04 DD step 17666499 load imb.: force 18.4% Step Time Lambda 17666500 353330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06338e+03 1.20611e+04 3.59715e+01 4.07931e+01 -9.06664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50382e+04 -1.51783e+04 -1.25682e+05 3.10003e+04 -9.46814e+04 Temperature Pressure (bar) Constr. rmsd 2.96533e+02 8.12382e-01 1.87198e-04 DD step 17666999 load imb.: force 18.8% Step Time Lambda 17667000 353340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12800e+03 1.21467e+04 3.52712e+01 4.98528e+01 -9.15379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48323e+04 -1.52601e+04 -1.26271e+05 3.13600e+04 -9.49105e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 5.26853e+01 2.00943e-04 DD step 17667499 load imb.: force 18.1% Step Time Lambda 17667500 353350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04036e+03 1.20985e+04 3.09255e+01 5.02071e+01 -9.12029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49354e+04 -1.52680e+04 -1.26186e+05 3.19726e+04 -9.42136e+04 Temperature Pressure (bar) Constr. rmsd 3.05833e+02 1.15459e+02 2.14340e-04 DD step 17667999 load imb.: force 17.9% Step Time Lambda 17668000 353360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00422e+03 1.21999e+04 3.20587e+01 8.59689e+01 -9.14748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45747e+04 -1.51499e+04 -1.25877e+05 3.18134e+04 -9.40639e+04 Temperature Pressure (bar) Constr. rmsd 3.04311e+02 -4.97251e+01 1.97722e-04 DD step 17668499 load imb.: force 18.9% Step Time Lambda 17668500 353370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12350e+03 1.24172e+04 3.71345e+01 5.55374e+01 -9.12832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52381e+04 -1.52494e+04 -1.26137e+05 3.13433e+04 -9.47940e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 4.34457e+01 2.03990e-04 DD step 17668999 load imb.: force 19.2% Step Time Lambda 17669000 353380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19446e+03 1.20453e+04 2.15731e+01 5.25957e+01 -9.15049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46153e+04 -1.52139e+04 -1.26020e+05 3.12719e+04 -9.47482e+04 Temperature Pressure (bar) Constr. rmsd 2.99131e+02 -1.83862e+01 2.00754e-04 DD step 17669499 load imb.: force 16.9% Step Time Lambda 17669500 353390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10420e+03 1.21230e+04 2.20308e+01 6.52791e+01 -9.11149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46366e+04 -1.51627e+04 -1.25600e+05 3.12978e+04 -9.43020e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 -3.91674e+01 2.03916e-04 DD step 17669999 load imb.: force 19.5% Step Time Lambda 17670000 353400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06167e+03 1.23333e+04 3.94560e+01 4.59110e+01 -9.13949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49105e+04 -1.52823e+04 -1.26107e+05 3.17515e+04 -9.43558e+04 Temperature Pressure (bar) Constr. rmsd 3.03719e+02 -3.89959e+01 2.11476e-04 DD step 17670499 load imb.: force 17.8% Step Time Lambda 17670500 353410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00228e+03 1.20997e+04 4.42756e+01 7.62896e+01 -9.19318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45757e+04 -1.51016e+04 -1.26387e+05 3.10535e+04 -9.53330e+04 Temperature Pressure (bar) Constr. rmsd 2.97042e+02 -9.02043e+01 2.12558e-04 DD step 17670999 load imb.: force 19.9% Step Time Lambda 17671000 353420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94494e+03 1.22533e+04 3.70409e+01 7.69395e+01 -9.14676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40998e+04 -1.51339e+04 -1.25389e+05 3.11316e+04 -9.42576e+04 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 -1.39585e+02 1.82617e-04 DD step 17671499 load imb.: force 19.6% Step Time Lambda 17671500 353430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02168e+03 1.23193e+04 1.44838e+01 7.00583e+01 -9.05649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54639e+04 -1.54405e+04 -1.26044e+05 3.15239e+04 -9.45199e+04 Temperature Pressure (bar) Constr. rmsd 3.01542e+02 8.29841e+01 1.95454e-04 DD step 17671999 load imb.: force 18.3% Step Time Lambda 17672000 353440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84742e+03 1.24013e+04 4.08670e+01 5.66227e+01 -9.07299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50519e+04 -1.53580e+04 -1.25793e+05 3.16167e+04 -9.41767e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 1.36708e+01 2.01091e-04 DD step 17672499 load imb.: force 19.6% Step Time Lambda 17672500 353450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19817e+03 1.23081e+04 3.63210e+01 3.99299e+01 -9.19553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44564e+04 -1.53996e+04 -1.26229e+05 3.12709e+04 -9.49578e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 1.95685e+01 2.09045e-04 DD step 17672999 load imb.: force 18.7% Step Time Lambda 17673000 353460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04856e+03 1.23629e+04 3.00176e+01 6.67970e+01 -9.14212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52189e+04 -1.52817e+04 -1.26414e+05 3.12878e+04 -9.51258e+04 Temperature Pressure (bar) Constr. rmsd 2.99283e+02 -5.01268e+01 2.08095e-04 DD step 17673499 load imb.: force 16.7% Step Time Lambda 17673500 353470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04201e+03 1.23487e+04 2.47266e+01 4.82816e+01 -9.13745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42832e+04 -1.52914e+04 -1.25485e+05 3.13253e+04 -9.41601e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 -2.89125e+01 2.07255e-04 DD step 17673999 load imb.: force 20.9% Step Time Lambda 17674000 353480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20644e+03 1.22003e+04 3.93965e+01 4.50617e+01 -9.07763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50916e+04 -1.53099e+04 -1.25687e+05 3.15127e+04 -9.41739e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 3.72432e+01 1.98829e-04 DD step 17674499 load imb.: force 17.3% Step Time Lambda 17674500 353490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15805e+03 1.22031e+04 3.46605e+01 5.57659e+01 -9.10267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50332e+04 -1.53438e+04 -1.25952e+05 3.12830e+04 -9.46692e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 9.20350e+01 2.00668e-04 DD step 17674999 load imb.: force 18.0% Step Time Lambda 17675000 353500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17683e+03 1.20592e+04 5.02279e+01 5.68930e+01 -9.14164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43244e+04 -1.51677e+04 -1.25565e+05 3.13093e+04 -9.42561e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 6.32960e+01 1.94584e-04 DD step 17675499 load imb.: force 18.4% Step Time Lambda 17675500 353510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14171e+03 1.24081e+04 3.95507e+01 4.91208e+01 -9.13341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48187e+04 -1.54777e+04 -1.25992e+05 3.14511e+04 -9.45409e+04 Temperature Pressure (bar) Constr. rmsd 3.00845e+02 7.82743e+01 2.03571e-04 DD step 17675999 load imb.: force 19.0% Step Time Lambda 17676000 353520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86793e+03 1.21459e+04 3.89581e+01 4.94484e+01 -9.09177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44279e+04 -1.51316e+04 -1.25375e+05 3.15112e+04 -9.38638e+04 Temperature Pressure (bar) Constr. rmsd 3.01420e+02 -2.40927e+01 1.94670e-04 DD step 17676499 load imb.: force 17.1% Step Time Lambda 17676500 353530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08023e+03 1.22394e+04 1.96055e+01 5.21279e+01 -9.08177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50676e+04 -1.52808e+04 -1.25775e+05 3.14882e+04 -9.42866e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 5.44614e+01 2.00637e-04 DD step 17676999 load imb.: force 18.3% Step Time Lambda 17677000 353540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99589e+03 1.24152e+04 4.21075e+01 5.60513e+01 -9.10259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49486e+04 -1.53654e+04 -1.25831e+05 3.14335e+04 -9.43971e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 -4.51556e+01 1.97104e-04 DD step 17677499 load imb.: force 18.7% Step Time Lambda 17677500 353550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14626e+03 1.22400e+04 2.26721e+01 5.28328e+01 -9.08738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49633e+04 -1.52225e+04 -1.25598e+05 3.17874e+04 -9.38103e+04 Temperature Pressure (bar) Constr. rmsd 3.04062e+02 -2.70545e+01 1.96383e-04 DD step 17677999 load imb.: force 18.3% Step Time Lambda 17678000 353560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16375e+03 1.20564e+04 2.76566e+01 5.89772e+01 -9.09032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46461e+04 -1.52691e+04 -1.25512e+05 3.19487e+04 -9.35630e+04 Temperature Pressure (bar) Constr. rmsd 3.05605e+02 -3.33414e+01 1.93430e-04 DD step 17678499 load imb.: force 18.5% Step Time Lambda 17678500 353570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21115e+03 1.23055e+04 4.35145e+01 5.38449e+01 -9.07057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44504e+04 -1.54695e+04 -1.25012e+05 3.13446e+04 -9.36670e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 -4.64532e+00 2.03855e-04 DD step 17678999 load imb.: force 18.3% Step Time Lambda 17679000 353580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17725e+03 1.20199e+04 4.65400e+01 6.69565e+01 -9.08279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49882e+04 -1.52059e+04 -1.25711e+05 3.16286e+04 -9.40828e+04 Temperature Pressure (bar) Constr. rmsd 3.02543e+02 -6.92558e+00 2.02426e-04 DD step 17679499 load imb.: force 17.6% Step Time Lambda 17679500 353590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14936e+03 1.24542e+04 1.47801e+01 5.60804e+01 -9.10774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52278e+04 -1.54663e+04 -1.26097e+05 3.09648e+04 -9.51323e+04 Temperature Pressure (bar) Constr. rmsd 2.96193e+02 3.38736e+01 1.97913e-04 DD step 17679999 load imb.: force 15.8% Step Time Lambda 17680000 353600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19752e+03 1.22408e+04 2.86690e+01 6.07989e+01 -9.05653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52978e+04 -1.51872e+04 -1.25522e+05 3.12830e+04 -9.42394e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 -1.65098e+01 1.91485e-04 DD step 17680499 load imb.: force 17.7% Step Time Lambda 17680500 353610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09905e+03 1.22563e+04 3.15258e+01 6.48379e+01 -9.14303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55730e+04 -1.53468e+04 -1.26898e+05 3.07688e+04 -9.61296e+04 Temperature Pressure (bar) Constr. rmsd 2.94318e+02 3.77229e+01 1.89534e-04 DD step 17680999 load imb.: force 17.3% Step Time Lambda 17681000 353620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14781e+03 1.24113e+04 3.12343e+01 5.75348e+01 -9.07354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51022e+04 -1.53226e+04 -1.25512e+05 3.07865e+04 -9.47260e+04 Temperature Pressure (bar) Constr. rmsd 2.94487e+02 -5.09008e+01 1.86060e-04 DD step 17681499 load imb.: force 18.7% Step Time Lambda 17681500 353630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96564e+03 1.23547e+04 2.58711e+01 7.22356e+01 -9.08908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49999e+04 -1.51956e+04 -1.25668e+05 3.17672e+04 -9.39007e+04 Temperature Pressure (bar) Constr. rmsd 3.03869e+02 2.21383e+01 2.00278e-04 DD step 17681999 load imb.: force 19.0% Step Time Lambda 17682000 353640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16167e+03 1.22573e+04 2.50738e+01 5.91259e+01 -9.10496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49311e+04 -1.54232e+04 -1.25901e+05 3.15289e+04 -9.43719e+04 Temperature Pressure (bar) Constr. rmsd 3.01589e+02 -1.19540e+02 1.93933e-04 DD step 17682499 load imb.: force 18.0% Step Time Lambda 17682500 353650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97415e+03 1.24342e+04 4.00150e+01 5.11237e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46566e+04 -1.53329e+04 -1.25857e+05 3.11363e+04 -9.47209e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 7.10084e+00 1.95452e-04 DD step 17682999 load imb.: force 20.4% Step Time Lambda 17683000 353660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08033e+03 1.22665e+04 2.95368e+01 7.53290e+01 -9.11321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50243e+04 -1.54072e+04 -1.26112e+05 3.12930e+04 -9.48189e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 -7.05566e+01 1.94789e-04 DD step 17683499 load imb.: force 18.5% Step Time Lambda 17683500 353670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06942e+03 1.24431e+04 3.87263e+01 5.86237e+01 -9.10887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43151e+04 -1.53962e+04 -1.25190e+05 3.13845e+04 -9.38056e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -2.00054e+01 1.93355e-04 DD step 17683999 load imb.: force 17.7% Step Time Lambda 17684000 353680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00506e+03 1.23735e+04 3.35322e+01 5.74104e+01 -9.10115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46690e+04 -1.52741e+04 -1.25485e+05 3.14948e+04 -9.39904e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 -1.05240e+02 2.01620e-04 DD step 17684499 load imb.: force 18.3% Step Time Lambda 17684500 353690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84470e+03 1.21879e+04 2.97253e+01 5.89052e+01 -9.06757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45037e+04 -1.51732e+04 -1.25231e+05 3.16745e+04 -9.35568e+04 Temperature Pressure (bar) Constr. rmsd 3.02982e+02 -1.81427e+01 1.90965e-04 DD step 17684999 load imb.: force 19.5% Step Time Lambda 17685000 353700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06329e+03 1.22048e+04 3.09624e+01 7.71053e+01 -9.17137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49515e+04 -1.52351e+04 -1.26524e+05 3.08144e+04 -9.57098e+04 Temperature Pressure (bar) Constr. rmsd 2.94755e+02 -1.19809e+01 1.96903e-04 DD step 17685499 load imb.: force 19.1% Step Time Lambda 17685500 353710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93412e+03 1.22846e+04 2.76056e+01 6.70967e+01 -9.08516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53766e+04 -1.53023e+04 -1.26217e+05 3.15405e+04 -9.46767e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 2.30057e+01 1.91711e-04 DD step 17685999 load imb.: force 21.0% Step Time Lambda 17686000 353720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19068e+03 1.21125e+04 3.78496e+01 6.37221e+01 -9.10560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50746e+04 -1.52989e+04 -1.26025e+05 3.10920e+04 -9.49327e+04 Temperature Pressure (bar) Constr. rmsd 2.97410e+02 8.34078e+01 2.02410e-04 DD step 17686499 load imb.: force 20.8% Step Time Lambda 17686500 353730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97169e+03 1.23022e+04 2.18555e+01 7.00685e+01 -9.08999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50255e+04 -1.50655e+04 -1.25625e+05 3.12065e+04 -9.44185e+04 Temperature Pressure (bar) Constr. rmsd 2.98505e+02 1.63980e+01 1.91597e-04 DD step 17686999 load imb.: force 18.6% Step Time Lambda 17687000 353740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86186e+03 1.22600e+04 3.32677e+01 6.63160e+01 -9.10044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47283e+04 -1.51708e+04 -1.25682e+05 3.09634e+04 -9.47186e+04 Temperature Pressure (bar) Constr. rmsd 2.96180e+02 4.95362e+01 1.99329e-04 DD step 17687499 load imb.: force 22.5% Step Time Lambda 17687500 353750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14860e+03 1.22416e+04 4.95712e+01 6.18022e+01 -9.14429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47441e+04 -1.52150e+04 -1.25901e+05 3.14511e+04 -9.44495e+04 Temperature Pressure (bar) Constr. rmsd 3.00845e+02 7.21328e+01 2.01378e-04 DD step 17687999 load imb.: force 18.3% Step Time Lambda 17688000 353760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09924e+03 1.23760e+04 5.04723e+01 5.39590e+01 -9.12009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50962e+04 -1.51947e+04 -1.25912e+05 3.17658e+04 -9.41464e+04 Temperature Pressure (bar) Constr. rmsd 3.03855e+02 2.69714e+01 1.90715e-04 DD step 17688499 load imb.: force 18.1% Step Time Lambda 17688500 353770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13423e+03 1.22058e+04 3.43018e+01 5.92614e+01 -9.10514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50180e+04 -1.52706e+04 -1.25906e+05 3.13740e+04 -9.45323e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 5.50310e+01 1.91056e-04 DD step 17688999 load imb.: force 21.1% Step Time Lambda 17689000 353780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06078e+03 1.21049e+04 3.97866e+01 5.88937e+01 -9.11039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50536e+04 -1.51737e+04 -1.26067e+05 3.12364e+04 -9.48304e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 3.70454e+01 1.92790e-04 DD step 17689499 load imb.: force 18.5% Step Time Lambda 17689500 353790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01908e+03 1.23237e+04 2.68092e+01 7.85105e+01 -9.18688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45392e+04 -1.53279e+04 -1.26288e+05 3.13906e+04 -9.48971e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 3.26616e+01 2.02726e-04 DD step 17689999 load imb.: force 17.9% Step Time Lambda 17690000 353800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13339e+03 1.21923e+04 3.71743e+01 6.33528e+01 -9.14600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54012e+04 -1.52363e+04 -1.26671e+05 3.16381e+04 -9.50332e+04 Temperature Pressure (bar) Constr. rmsd 3.02633e+02 -4.43103e+01 1.97607e-04 DD step 17690499 load imb.: force 18.5% Step Time Lambda 17690500 353810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15214e+03 1.24556e+04 2.90289e+01 8.99918e+01 -9.10720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58833e+04 -1.55319e+04 -1.26761e+05 3.14618e+04 -9.52987e+04 Temperature Pressure (bar) Constr. rmsd 3.00948e+02 -2.23486e+01 2.04404e-04 DD step 17690999 load imb.: force 18.2% Step Time Lambda 17691000 353820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88740e+03 1.23613e+04 2.87224e+01 9.97930e+01 -9.09576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52783e+04 -1.52290e+04 -1.26088e+05 3.15413e+04 -9.45465e+04 Temperature Pressure (bar) Constr. rmsd 3.01708e+02 3.22874e+01 1.94149e-04 DD step 17691499 load imb.: force 18.6% Step Time Lambda 17691500 353830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06618e+03 1.22971e+04 1.82638e+01 7.08272e+01 -9.14891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49002e+04 -1.53547e+04 -1.26292e+05 3.16391e+04 -9.46525e+04 Temperature Pressure (bar) Constr. rmsd 3.02643e+02 -6.23869e+01 2.05060e-04 DD step 17691999 load imb.: force 18.7% Step Time Lambda 17692000 353840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09241e+03 1.22795e+04 3.13034e+01 9.16472e+01 -9.10369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47396e+04 -1.53302e+04 -1.25612e+05 3.16373e+04 -9.39745e+04 Temperature Pressure (bar) Constr. rmsd 3.02626e+02 -1.60351e+01 1.87350e-04 DD step 17692499 load imb.: force 22.8% Step Time Lambda 17692500 353850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17086e+03 1.21587e+04 3.21478e+01 7.86435e+01 -9.14237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48007e+04 -1.52883e+04 -1.26072e+05 3.15155e+04 -9.45569e+04 Temperature Pressure (bar) Constr. rmsd 3.01461e+02 2.91602e+01 2.01466e-04 DD step 17692999 load imb.: force 21.5% Step Time Lambda 17693000 353860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94312e+03 1.21555e+04 2.94165e+01 4.72179e+01 -9.08307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49033e+04 -1.52069e+04 -1.25766e+05 3.09084e+04 -9.48574e+04 Temperature Pressure (bar) Constr. rmsd 2.95654e+02 8.99079e+01 1.82330e-04 DD step 17693499 load imb.: force 21.1% Step Time Lambda 17693500 353870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10274e+03 1.21542e+04 2.88085e+01 4.54081e+01 -9.10404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52372e+04 -1.52778e+04 -1.26224e+05 3.10767e+04 -9.51476e+04 Temperature Pressure (bar) Constr. rmsd 2.97263e+02 6.60133e+01 1.92588e-04 DD step 17693999 load imb.: force 22.1% Step Time Lambda 17694000 353880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06072e+03 1.22968e+04 3.30308e+01 6.04475e+01 -9.11569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49343e+04 -1.54003e+04 -1.26040e+05 3.12301e+04 -9.48103e+04 Temperature Pressure (bar) Constr. rmsd 2.98731e+02 1.86748e+01 1.87443e-04 DD step 17694499 load imb.: force 18.4% Step Time Lambda 17694500 353890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13901e+03 1.20699e+04 3.18510e+01 5.10700e+01 -9.09159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53044e+04 -1.52999e+04 -1.26228e+05 3.17859e+04 -9.44425e+04 Temperature Pressure (bar) Constr. rmsd 3.04047e+02 4.46869e+00 1.98609e-04 DD step 17694999 load imb.: force 21.0% Step Time Lambda 17695000 353900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88931e+03 1.24381e+04 4.20037e+01 6.98891e+01 -9.09915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47903e+04 -1.52371e+04 -1.25580e+05 3.12779e+04 -9.43018e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 8.50787e+00 1.93710e-04 DD step 17695499 load imb.: force 18.5% Step Time Lambda 17695500 353910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17350e+03 1.20668e+04 1.74261e+01 5.00591e+01 -9.09888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41453e+04 -1.51862e+04 -1.25012e+05 3.12872e+04 -9.37252e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 3.35444e+01 1.99332e-04 DD step 17695999 load imb.: force 21.2% Step Time Lambda 17696000 353920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00747e+03 1.23724e+04 2.76585e+01 7.81185e+01 -9.09585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52405e+04 -1.51995e+04 -1.25913e+05 3.14615e+04 -9.44513e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 6.50896e+01 1.99050e-04 DD step 17696499 load imb.: force 16.8% Step Time Lambda 17696500 353930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03778e+03 1.24364e+04 2.89424e+01 5.78780e+01 -9.10569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50903e+04 -1.55049e+04 -1.26091e+05 3.19689e+04 -9.41223e+04 Temperature Pressure (bar) Constr. rmsd 3.05798e+02 -2.06871e+01 2.00814e-04 DD step 17696999 load imb.: force 18.7% Step Time Lambda 17697000 353940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15354e+03 1.22712e+04 3.18712e+01 6.67840e+01 -9.12176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45754e+04 -1.53520e+04 -1.25622e+05 3.07718e+04 -9.48498e+04 Temperature Pressure (bar) Constr. rmsd 2.94347e+02 -7.04207e+01 1.93741e-04 DD step 17697499 load imb.: force 19.0% Step Time Lambda 17697500 353950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12262e+03 1.24649e+04 3.35940e+01 5.67344e+01 -9.12810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47515e+04 -1.53055e+04 -1.25660e+05 3.14569e+04 -9.42033e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 -1.15634e+01 2.04755e-04 DD step 17697999 load imb.: force 17.3% Step Time Lambda 17698000 353960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05155e+03 1.21995e+04 2.15995e+01 6.82402e+01 -9.11982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49681e+04 -1.53070e+04 -1.26132e+05 3.14111e+04 -9.47212e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 -1.04565e+01 1.91603e-04 DD step 17698499 load imb.: force 15.7% Step Time Lambda 17698500 353970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01638e+03 1.21106e+04 2.19588e+01 6.34076e+01 -9.02878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55453e+04 -1.52388e+04 -1.25860e+05 3.15813e+04 -9.42783e+04 Temperature Pressure (bar) Constr. rmsd 3.02091e+02 5.21679e+01 1.98688e-04 DD step 17698999 load imb.: force 22.1% Step Time Lambda 17699000 353980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90929e+03 1.23203e+04 3.23061e+01 6.73762e+01 -9.07373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50824e+04 -1.52385e+04 -1.25729e+05 3.17536e+04 -9.39754e+04 Temperature Pressure (bar) Constr. rmsd 3.03738e+02 7.04001e+01 2.00007e-04 DD step 17699499 load imb.: force 21.1% Step Time Lambda 17699500 353990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21451e+03 1.24594e+04 3.28540e+01 5.24836e+01 -9.14547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49494e+04 -1.54039e+04 -1.26049e+05 3.17326e+04 -9.43161e+04 Temperature Pressure (bar) Constr. rmsd 3.03538e+02 -3.44248e+01 1.92419e-04 DD step 17699999 load imb.: force 15.5% Step Time Lambda 17700000 354000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15979e+03 1.23014e+04 4.62735e+01 5.51597e+01 -9.16078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47807e+04 -1.53315e+04 -1.26157e+05 3.17838e+04 -9.43735e+04 Temperature Pressure (bar) Constr. rmsd 3.04028e+02 -1.81051e+01 1.92127e-04 DD step 17700499 load imb.: force 18.0% Step Time Lambda 17700500 354010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05815e+03 1.21166e+04 4.14873e+01 7.11510e+01 -9.11577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45717e+04 -1.52077e+04 -1.25650e+05 3.17162e+04 -9.39335e+04 Temperature Pressure (bar) Constr. rmsd 3.03381e+02 9.93407e+01 2.09322e-04 DD step 17700999 load imb.: force 20.7% Step Time Lambda 17701000 354020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97937e+03 1.20734e+04 3.83531e+01 5.43958e+01 -9.08524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48544e+04 -1.50991e+04 -1.25660e+05 3.12856e+04 -9.43749e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 -3.03804e+01 1.96234e-04 DD step 17701499 load imb.: force 20.1% Step Time Lambda 17701500 354030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09540e+03 1.21753e+04 2.89262e+01 4.97033e+01 -9.14144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44140e+04 -1.52074e+04 -1.25687e+05 3.15915e+04 -9.40950e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 -1.34849e+01 2.05806e-04 DD step 17701999 load imb.: force 17.8% Step Time Lambda 17702000 354040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08002e+03 1.21897e+04 1.62403e+01 8.36434e+01 -9.13181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43494e+04 -1.51333e+04 -1.25431e+05 3.12094e+04 -9.42218e+04 Temperature Pressure (bar) Constr. rmsd 2.98533e+02 -2.11343e+01 1.93927e-04 DD step 17702499 load imb.: force 16.1% Step Time Lambda 17702500 354050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98454e+03 1.20208e+04 2.26303e+01 5.87948e+01 -9.11525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43810e+04 -1.49581e+04 -1.25405e+05 3.15897e+04 -9.38151e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 6.49621e+00 2.03261e-04 DD step 17702999 load imb.: force 18.8% Step Time Lambda 17703000 354060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94880e+03 1.23394e+04 3.26751e+01 5.41217e+01 -9.07019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49303e+04 -1.52601e+04 -1.25517e+05 3.11696e+04 -9.43477e+04 Temperature Pressure (bar) Constr. rmsd 2.98153e+02 -8.21903e+01 1.93105e-04 DD step 17703499 load imb.: force 18.8% Step Time Lambda 17703500 354070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14649e+03 1.24502e+04 3.12600e+01 5.38613e+01 -9.11252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50234e+04 -1.52433e+04 -1.25710e+05 3.16523e+04 -9.40578e+04 Temperature Pressure (bar) Constr. rmsd 3.02769e+02 4.14525e+00 1.98497e-04 DD step 17703999 load imb.: force 21.2% Step Time Lambda 17704000 354080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91872e+03 1.23100e+04 2.99749e+01 5.02546e+01 -9.08188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47321e+04 -1.51382e+04 -1.25380e+05 3.16102e+04 -9.37700e+04 Temperature Pressure (bar) Constr. rmsd 3.02367e+02 -2.21663e+00 1.98509e-04 DD step 17704499 load imb.: force 18.3% Step Time Lambda 17704500 354090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06939e+03 1.23570e+04 2.26596e+01 5.98382e+01 -9.11789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48120e+04 -1.52569e+04 -1.25739e+05 3.11463e+04 -9.45926e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 5.92387e-01 1.99197e-04 DD step 17704999 load imb.: force 23.7% Step Time Lambda 17705000 354100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35199e+03 1.22598e+04 2.12023e+01 7.17261e+01 -9.20202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52789e+04 -1.54568e+04 -1.27051e+05 3.12232e+04 -9.58280e+04 Temperature Pressure (bar) Constr. rmsd 2.98665e+02 -3.56022e+01 2.05784e-04 DD step 17705499 load imb.: force 19.4% Step Time Lambda 17705500 354110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01335e+03 1.23144e+04 4.03442e+01 5.46915e+01 -9.06790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45381e+04 -1.53357e+04 -1.25130e+05 3.12464e+04 -9.38836e+04 Temperature Pressure (bar) Constr. rmsd 2.98887e+02 5.37308e+01 1.98602e-04 DD step 17705999 load imb.: force 18.2% Step Time Lambda 17706000 354120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15790e+03 1.21947e+04 5.18843e+01 7.34471e+01 -9.15014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50054e+04 -1.52636e+04 -1.26292e+05 3.13939e+04 -9.48985e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 1.91345e+01 1.92238e-04 DD step 17706499 load imb.: force 19.1% Step Time Lambda 17706500 354130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02595e+03 1.23274e+04 3.21294e+01 5.23482e+01 -9.14313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51164e+04 -1.53802e+04 -1.26490e+05 3.13492e+04 -9.51409e+04 Temperature Pressure (bar) Constr. rmsd 2.99870e+02 -3.33731e+01 1.92087e-04 DD step 17706999 load imb.: force 21.3% Step Time Lambda 17707000 354140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81332e+03 1.20895e+04 1.96156e+01 6.88515e+01 -9.16323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43539e+04 -1.50572e+04 -1.26052e+05 3.14356e+04 -9.46166e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 4.37520e+01 1.95853e-04 DD step 17707499 load imb.: force 18.4% Step Time Lambda 17707500 354150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08365e+03 1.21422e+04 2.42869e+01 5.73743e+01 -9.15615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49601e+04 -1.52695e+04 -1.26483e+05 3.16734e+04 -9.48101e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 -4.18257e+00 1.94023e-04 DD step 17707999 load imb.: force 17.5% Step Time Lambda 17708000 354160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07185e+03 1.22464e+04 3.41766e+01 6.26336e+01 -9.12023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45801e+04 -1.52252e+04 -1.25593e+05 3.13502e+04 -9.42424e+04 Temperature Pressure (bar) Constr. rmsd 2.99880e+02 2.32049e+01 2.01079e-04 DD step 17708499 load imb.: force 18.1% Step Time Lambda 17708500 354170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23634e+03 1.20996e+04 4.45266e+01 7.22019e+01 -9.15685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48227e+04 -1.52771e+04 -1.26216e+05 3.09676e+04 -9.52480e+04 Temperature Pressure (bar) Constr. rmsd 2.96221e+02 -4.41882e+01 1.83240e-04 DD step 17708999 load imb.: force 19.8% Step Time Lambda 17709000 354180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22256e+03 1.23012e+04 3.47751e+01 6.60522e+01 -9.09007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46841e+04 -1.54468e+04 -1.25407e+05 3.17725e+04 -9.36345e+04 Temperature Pressure (bar) Constr. rmsd 3.03919e+02 -5.39497e+01 2.03187e-04 DD step 17709499 load imb.: force 23.9% Step Time Lambda 17709500 354190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20559e+03 1.20938e+04 3.43338e+01 6.87456e+01 -9.13092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47151e+04 -1.52826e+04 -1.25904e+05 3.14027e+04 -9.45016e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 -1.50421e+01 1.92650e-04 DD step 17709999 load imb.: force 21.2% Step Time Lambda 17710000 354200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06804e+03 1.21625e+04 2.91670e+01 5.24243e+01 -9.05706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44795e+04 -1.53341e+04 -1.25072e+05 3.13492e+04 -9.37228e+04 Temperature Pressure (bar) Constr. rmsd 2.99871e+02 4.41848e+01 1.93112e-04 DD step 17710499 load imb.: force 20.9% Step Time Lambda 17710500 354210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27345e+03 1.22521e+04 4.15441e+01 4.35744e+01 -9.05969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51923e+04 -1.52859e+04 -1.25464e+05 3.12690e+04 -9.41953e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 1.89764e+01 2.15480e-04 DD step 17710999 load imb.: force 18.8% Step Time Lambda 17711000 354220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98530e+03 1.22118e+04 2.45408e+01 6.96966e+01 -9.13286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45526e+04 -1.52203e+04 -1.25810e+05 3.14477e+04 -9.43625e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 -1.19337e+01 2.00407e-04 DD step 17711499 load imb.: force 19.4% Step Time Lambda 17711500 354230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96942e+03 1.21367e+04 3.50570e+01 5.31227e+01 -9.06070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43585e+04 -1.51699e+04 -1.24941e+05 3.14309e+04 -9.35102e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 -8.93264e+01 1.91348e-04 DD step 17711999 load imb.: force 21.8% Step Time Lambda 17712000 354240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04093e+03 1.20189e+04 4.41176e+01 6.68836e+01 -9.13182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42175e+04 -1.51065e+04 -1.25471e+05 3.14133e+04 -9.40580e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 -1.02396e+01 1.87805e-04 DD step 17712499 load imb.: force 22.8% Step Time Lambda 17712500 354250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93276e+03 1.22220e+04 3.56964e+01 4.05909e+01 -9.11513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46458e+04 -1.52512e+04 -1.25817e+05 3.10586e+04 -9.47587e+04 Temperature Pressure (bar) Constr. rmsd 2.97091e+02 -5.07734e+01 1.92881e-04 DD step 17712999 load imb.: force 19.9% Step Time Lambda 17713000 354260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31804e+03 1.21287e+04 4.14449e+01 6.99452e+01 -9.09067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46838e+04 -1.51857e+04 -1.25218e+05 3.12797e+04 -9.39384e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 -5.54762e+01 1.88261e-04 DD step 17713499 load imb.: force 17.8% Step Time Lambda 17713500 354270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88962e+03 1.22825e+04 4.56731e+01 6.52549e+01 -9.16770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44181e+04 -1.51797e+04 -1.25992e+05 3.11705e+04 -9.48212e+04 Temperature Pressure (bar) Constr. rmsd 2.98161e+02 -1.43418e+02 1.92815e-04 DD step 17713999 load imb.: force 19.3% Step Time Lambda 17714000 354280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01003e+03 1.21663e+04 2.77172e+01 7.41231e+01 -9.08719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47881e+04 -1.51528e+04 -1.25535e+05 3.12862e+04 -9.42484e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 2.01300e+00 1.95021e-04 DD step 17714499 load imb.: force 17.9% Step Time Lambda 17714500 354290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05894e+03 1.20939e+04 2.89925e+01 5.75000e+01 -9.10931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52287e+04 -1.51890e+04 -1.26271e+05 3.10860e+04 -9.51855e+04 Temperature Pressure (bar) Constr. rmsd 2.97353e+02 -2.56638e+01 1.93490e-04 DD step 17714999 load imb.: force 18.3% Step Time Lambda 17715000 354300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03177e+03 1.21614e+04 3.14478e+01 6.50682e+01 -9.09302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48322e+04 -1.51444e+04 -1.25617e+05 3.14374e+04 -9.41797e+04 Temperature Pressure (bar) Constr. rmsd 3.00714e+02 -3.48173e+01 2.00797e-04 DD step 17715499 load imb.: force 17.9% Step Time Lambda 17715500 354310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85853e+03 1.22490e+04 3.57535e+01 6.06735e+01 -9.11060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46404e+04 -1.51475e+04 -1.25690e+05 3.14246e+04 -9.42654e+04 Temperature Pressure (bar) Constr. rmsd 3.00591e+02 -3.54871e+01 2.01205e-04 DD step 17715999 load imb.: force 18.7% Step Time Lambda 17716000 354320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27070e+03 1.20071e+04 3.22115e+01 8.09794e+01 -9.07892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44837e+04 -1.51607e+04 -1.25043e+05 3.14743e+04 -9.35684e+04 Temperature Pressure (bar) Constr. rmsd 3.01067e+02 8.42914e+01 1.86217e-04 DD step 17716499 load imb.: force 19.6% Step Time Lambda 17716500 354330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05841e+03 1.22344e+04 4.16520e+01 5.30033e+01 -9.20913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47483e+04 -1.52318e+04 -1.26684e+05 3.10261e+04 -9.56579e+04 Temperature Pressure (bar) Constr. rmsd 2.96779e+02 1.49860e+01 1.90870e-04 DD step 17716999 load imb.: force 19.4% Step Time Lambda 17717000 354340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07618e+03 1.21954e+04 4.41181e+01 5.54023e+01 -9.14571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45887e+04 -1.50525e+04 -1.25727e+05 3.17177e+04 -9.40095e+04 Temperature Pressure (bar) Constr. rmsd 3.03395e+02 -2.74854e+01 2.07659e-04 DD step 17717499 load imb.: force 19.7% Step Time Lambda 17717500 354350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00237e+03 1.20199e+04 3.30049e+01 5.96206e+01 -9.20496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42902e+04 -1.51575e+04 -1.26382e+05 3.14569e+04 -9.49255e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 -3.78441e+01 2.08763e-04 DD step 17717999 load imb.: force 21.1% Step Time Lambda 17718000 354360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93885e+03 1.22551e+04 4.18230e+01 4.12646e+01 -9.09493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44559e+04 -1.51903e+04 -1.25319e+05 3.13144e+04 -9.40041e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 3.61950e+00 1.93849e-04 DD step 17718499 load imb.: force 17.8% Step Time Lambda 17718500 354370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06960e+03 1.24273e+04 3.75564e+01 6.71000e+01 -9.04481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53709e+04 -1.53764e+04 -1.25594e+05 3.13080e+04 -9.42859e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 1.21764e+02 2.10017e-04 DD step 17718999 load imb.: force 21.9% Step Time Lambda 17719000 354380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11218e+03 1.23574e+04 2.67631e+01 8.96039e+01 -9.11717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48012e+04 -1.52341e+04 -1.25621e+05 3.12552e+04 -9.43659e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 1.49995e+01 1.89740e-04 DD step 17719499 load imb.: force 18.0% Step Time Lambda 17719500 354390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17763e+03 1.23105e+04 6.49682e+01 7.79371e+01 -9.14802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48136e+04 -1.52771e+04 -1.25940e+05 3.11949e+04 -9.47450e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 1.99027e+01 2.02298e-04 DD step 17719999 load imb.: force 19.7% Step Time Lambda 17720000 354400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98849e+03 1.20025e+04 4.64147e+01 4.40156e+01 -9.07991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43750e+04 -1.51351e+04 -1.25228e+05 3.16110e+04 -9.36169e+04 Temperature Pressure (bar) Constr. rmsd 3.02375e+02 -2.15092e+01 1.95853e-04 DD step 17720499 load imb.: force 21.7% Step Time Lambda 17720500 354410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91432e+03 1.20800e+04 3.87496e+01 6.52690e+01 -9.12810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42016e+04 -1.51820e+04 -1.25566e+05 3.10288e+04 -9.45376e+04 Temperature Pressure (bar) Constr. rmsd 2.96805e+02 5.94609e+01 1.91427e-04 DD step 17720999 load imb.: force 18.3% Step Time Lambda 17721000 354420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81820e+03 1.18890e+04 4.20543e+01 7.44648e+01 -9.10577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38353e+04 -1.50083e+04 -1.25078e+05 3.12105e+04 -9.38670e+04 Temperature Pressure (bar) Constr. rmsd 2.98544e+02 -1.06860e+02 1.86127e-04 DD step 17721499 load imb.: force 20.9% Step Time Lambda 17721500 354430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99277e+03 1.21501e+04 3.53128e+01 5.11910e+01 -9.13880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43942e+04 -1.52480e+04 -1.25801e+05 3.17748e+04 -9.40261e+04 Temperature Pressure (bar) Constr. rmsd 3.03941e+02 3.58006e+01 2.11904e-04 DD step 17721999 load imb.: force 20.9% Step Time Lambda 17722000 354440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90364e+03 1.22596e+04 2.63152e+01 6.04352e+01 -9.14054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42123e+04 -1.52552e+04 -1.25623e+05 3.11948e+04 -9.44282e+04 Temperature Pressure (bar) Constr. rmsd 2.98393e+02 -6.63910e-01 1.90873e-04 DD step 17722499 load imb.: force 17.9% Step Time Lambda 17722500 354450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07947e+03 1.23104e+04 5.18488e+01 7.71474e+01 -9.11561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51895e+04 -1.52580e+04 -1.26085e+05 3.12926e+04 -9.47921e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 8.86539e+01 1.95411e-04 DD step 17722999 load imb.: force 20.7% Step Time Lambda 17723000 354460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06325e+03 1.22023e+04 3.85092e+01 8.37970e+01 -9.15648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47434e+04 -1.52487e+04 -1.26169e+05 3.13876e+04 -9.47814e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 3.04518e+00 1.84229e-04 DD step 17723499 load imb.: force 19.5% Step Time Lambda 17723500 354470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14099e+03 1.23726e+04 2.55648e+01 5.22569e+01 -9.11133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52330e+04 -1.54919e+04 -1.26247e+05 3.15648e+04 -9.46819e+04 Temperature Pressure (bar) Constr. rmsd 3.01933e+02 -5.78266e+01 1.93070e-04 DD step 17723999 load imb.: force 18.3% Step Time Lambda 17724000 354480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03665e+03 1.24142e+04 3.78704e+01 5.01680e+01 -9.17389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53172e+04 -1.52272e+04 -1.26744e+05 3.11949e+04 -9.55494e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 -3.57877e+01 1.99401e-04 DD step 17724499 load imb.: force 20.2% Step Time Lambda 17724500 354490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18460e+03 1.22400e+04 3.98917e+01 9.39373e+01 -9.11143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44319e+04 -1.53081e+04 -1.25296e+05 3.13712e+04 -9.39247e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 7.78005e+00 1.99406e-04 DD step 17724999 load imb.: force 16.9% Step Time Lambda 17725000 354500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95852e+03 1.22184e+04 3.17806e+01 5.87429e+01 -9.10591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43426e+04 -1.52684e+04 -1.25403e+05 3.11222e+04 -9.42804e+04 Temperature Pressure (bar) Constr. rmsd 2.97699e+02 -1.18917e+02 1.95274e-04 DD step 17725499 load imb.: force 18.6% Step Time Lambda 17725500 354510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07453e+03 1.21898e+04 3.09703e+01 5.49533e+01 -9.10500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51583e+04 -1.52512e+04 -1.26109e+05 3.11238e+04 -9.49855e+04 Temperature Pressure (bar) Constr. rmsd 2.97714e+02 6.43844e+01 1.95580e-04 DD step 17725999 load imb.: force 19.5% Step Time Lambda 17726000 354520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00445e+03 1.24583e+04 2.79158e+01 6.95656e+01 -9.10643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50378e+04 -1.54078e+04 -1.25950e+05 3.13105e+04 -9.46391e+04 Temperature Pressure (bar) Constr. rmsd 2.99500e+02 4.40677e+01 1.98140e-04 DD step 17726499 load imb.: force 19.6% Step Time Lambda 17726500 354530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25009e+03 1.22066e+04 2.87591e+01 4.61504e+01 -9.10130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51726e+04 -1.53245e+04 -1.25978e+05 3.13336e+04 -9.46448e+04 Temperature Pressure (bar) Constr. rmsd 2.99721e+02 -3.38558e-01 1.99318e-04 DD step 17726999 load imb.: force 21.7% Step Time Lambda 17727000 354540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09008e+03 1.23094e+04 3.69931e+01 6.90982e+01 -9.11431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45563e+04 -1.53697e+04 -1.25564e+05 3.15852e+04 -9.39784e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 -1.54256e+02 1.96504e-04 DD step 17727499 load imb.: force 20.9% Step Time Lambda 17727500 354550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97559e+03 1.25170e+04 2.41981e+01 6.66311e+01 -9.13811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50086e+04 -1.54358e+04 -1.26242e+05 3.09687e+04 -9.52734e+04 Temperature Pressure (bar) Constr. rmsd 2.96231e+02 -3.54858e+01 1.91315e-04 DD step 17727999 load imb.: force 19.1% Step Time Lambda 17728000 354560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03545e+03 1.19612e+04 2.34896e+01 6.19866e+01 -9.13920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45519e+04 -1.51086e+04 -1.25970e+05 3.16320e+04 -9.43384e+04 Temperature Pressure (bar) Constr. rmsd 3.02576e+02 -2.48189e+00 1.90214e-04 DD step 17728499 load imb.: force 19.9% Step Time Lambda 17728500 354570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37538e+03 1.22420e+04 3.33647e+01 8.57622e+01 -9.11273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47355e+04 -1.54485e+04 -1.25575e+05 3.08805e+04 -9.46944e+04 Temperature Pressure (bar) Constr. rmsd 2.95387e+02 -5.37316e+00 1.91715e-04 DD step 17728999 load imb.: force 21.2% Step Time Lambda 17729000 354580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07636e+03 1.23716e+04 3.95956e+01 7.52655e+01 -9.14636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50394e+04 -1.53258e+04 -1.26266e+05 3.11173e+04 -9.51487e+04 Temperature Pressure (bar) Constr. rmsd 2.97653e+02 5.06322e+01 1.86264e-04 DD step 17729499 load imb.: force 22.2% Step Time Lambda 17729500 354590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11475e+03 1.21135e+04 3.66179e+01 7.64731e+01 -9.14184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45453e+04 -1.52626e+04 -1.25885e+05 3.17896e+04 -9.40954e+04 Temperature Pressure (bar) Constr. rmsd 3.04083e+02 -2.63791e+01 2.06364e-04 DD step 17729999 load imb.: force 21.5% Step Time Lambda 17730000 354600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16219e+03 1.22686e+04 3.38230e+01 6.45033e+01 -9.07084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50168e+04 -1.53085e+04 -1.25505e+05 3.12231e+04 -9.42815e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 -4.19177e+00 1.96560e-04 DD step 17730499 load imb.: force 18.4% Step Time Lambda 17730500 354610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05196e+03 1.23505e+04 3.07033e+01 5.74123e+01 -9.11377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53707e+04 -1.53366e+04 -1.26354e+05 3.17029e+04 -9.46515e+04 Temperature Pressure (bar) Constr. rmsd 3.03254e+02 1.88738e+01 1.98567e-04 DD step 17730999 load imb.: force 19.1% Step Time Lambda 17731000 354620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09029e+03 1.21341e+04 2.71296e+01 6.37501e+01 -9.10055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45035e+04 -1.51436e+04 -1.25337e+05 3.18682e+04 -9.34691e+04 Temperature Pressure (bar) Constr. rmsd 3.04835e+02 2.15975e+01 2.08844e-04 DD step 17731499 load imb.: force 19.8% Step Time Lambda 17731500 354630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89210e+03 1.21171e+04 2.75110e+01 4.13076e+01 -9.08222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48754e+04 -1.50452e+04 -1.25665e+05 3.06512e+04 -9.50136e+04 Temperature Pressure (bar) Constr. rmsd 2.93194e+02 -1.11935e+02 1.88699e-04 DD step 17731999 load imb.: force 20.8% Step Time Lambda 17732000 354640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31372e+03 1.22324e+04 2.52906e+01 6.19170e+01 -9.14963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42664e+04 -1.51527e+04 -1.25282e+05 3.11073e+04 -9.41748e+04 Temperature Pressure (bar) Constr. rmsd 2.97557e+02 1.67708e+01 1.98065e-04 DD step 17732499 load imb.: force 15.9% Step Time Lambda 17732500 354650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15180e+03 1.23110e+04 3.76062e+01 5.33680e+01 -9.11896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50207e+04 -1.53994e+04 -1.26056e+05 3.13107e+04 -9.47452e+04 Temperature Pressure (bar) Constr. rmsd 2.99502e+02 -4.57355e+01 1.89547e-04 DD step 17732999 load imb.: force 18.6% Step Time Lambda 17733000 354660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08183e+03 1.22164e+04 4.24381e+01 5.42639e+01 -9.10084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49569e+04 -1.50791e+04 -1.25649e+05 3.13554e+04 -9.42940e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 1.24402e+02 1.93690e-04 DD step 17733499 load imb.: force 19.1% Step Time Lambda 17733500 354670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97715e+03 1.24234e+04 2.92438e+01 4.41114e+01 -9.11951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51523e+04 -1.54334e+04 -1.26307e+05 3.13710e+04 -9.49359e+04 Temperature Pressure (bar) Constr. rmsd 3.00079e+02 -3.57853e+01 1.95897e-04 DD step 17733999 load imb.: force 20.6% Step Time Lambda 17734000 354680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05077e+03 1.23800e+04 1.95647e+01 4.03203e+01 -9.10960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48144e+04 -1.52885e+04 -1.25708e+05 3.08860e+04 -9.48222e+04 Temperature Pressure (bar) Constr. rmsd 2.95439e+02 -1.07353e+01 1.94681e-04 DD step 17734499 load imb.: force 18.9% Step Time Lambda 17734500 354690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15475e+03 1.22583e+04 3.86367e+01 6.90463e+01 -9.14769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44607e+04 -1.52798e+04 -1.25697e+05 3.11987e+04 -9.44979e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 3.89770e+00 1.83619e-04 DD step 17734999 load imb.: force 19.1% Step Time Lambda 17735000 354700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00696e+03 1.20047e+04 2.72868e+01 4.95374e+01 -9.13406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45144e+04 -1.51439e+04 -1.25911e+05 3.09324e+04 -9.49781e+04 Temperature Pressure (bar) Constr. rmsd 2.95884e+02 1.81077e+01 1.87842e-04 DD step 17735499 load imb.: force 21.7% Step Time Lambda 17735500 354710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13039e+03 1.23160e+04 4.47720e+01 4.38670e+01 -9.10693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53144e+04 -1.54095e+04 -1.26258e+05 3.13592e+04 -9.48990e+04 Temperature Pressure (bar) Constr. rmsd 2.99966e+02 2.69642e+01 1.98362e-04 DD step 17735999 load imb.: force 19.5% Step Time Lambda 17736000 354720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01099e+03 1.22580e+04 3.37812e+01 6.12178e+01 -9.08662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43791e+04 -1.52038e+04 -1.25085e+05 3.14016e+04 -9.36835e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 -1.95316e+01 1.96536e-04 DD step 17736499 load imb.: force 21.3% Step Time Lambda 17736500 354730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04178e+03 1.23911e+04 2.38676e+01 5.55192e+01 -9.08915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49166e+04 -1.54040e+04 -1.25700e+05 3.15576e+04 -9.41422e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 1.40600e+01 1.95218e-04 DD step 17736999 load imb.: force 18.3% Step Time Lambda 17737000 354740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86453e+03 1.21948e+04 2.91973e+01 4.96413e+01 -9.08516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39799e+04 -1.49945e+04 -1.24688e+05 3.13238e+04 -9.33640e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 -7.52698e+01 1.95203e-04 DD step 17737499 load imb.: force 17.8% Step Time Lambda 17737500 354750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06979e+03 1.22303e+04 3.68506e+01 7.50690e+01 -9.07859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43622e+04 -1.52359e+04 -1.24972e+05 3.19584e+04 -9.30137e+04 Temperature Pressure (bar) Constr. rmsd 3.05698e+02 -9.36297e-02 2.01542e-04 DD step 17737999 load imb.: force 17.1% Step Time Lambda 17738000 354760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16415e+03 1.22484e+04 4.67078e+01 7.95611e+01 -9.09022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45574e+04 -1.52126e+04 -1.25133e+05 3.13505e+04 -9.37828e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 -2.55407e+01 1.92496e-04 DD step 17738499 load imb.: force 18.3% Step Time Lambda 17738500 354770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93634e+03 1.22084e+04 3.31556e+01 7.56012e+01 -9.09279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52517e+04 -1.52002e+04 -1.26126e+05 3.10687e+04 -9.50575e+04 Temperature Pressure (bar) Constr. rmsd 2.97187e+02 8.25762e+00 1.84385e-04 DD step 17738999 load imb.: force 17.6% Step Time Lambda 17739000 354780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15319e+03 1.23329e+04 3.14106e+01 3.69200e+01 -9.13674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50023e+04 -1.52331e+04 -1.26048e+05 3.13414e+04 -9.47070e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 4.05040e+01 2.05627e-04 DD step 17739499 load imb.: force 20.2% Step Time Lambda 17739500 354790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11054e+03 1.23402e+04 3.60850e+01 7.06917e+01 -9.12345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50364e+04 -1.53511e+04 -1.26065e+05 3.12100e+04 -9.48546e+04 Temperature Pressure (bar) Constr. rmsd 2.98539e+02 -8.67794e+00 1.93619e-04 DD step 17739999 load imb.: force 21.8% Step Time Lambda 17740000 354800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02817e+03 1.24141e+04 4.01361e+01 7.03896e+01 -9.08399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54938e+04 -1.52969e+04 -1.26078e+05 3.09220e+04 -9.51557e+04 Temperature Pressure (bar) Constr. rmsd 2.95784e+02 1.20212e+02 1.96202e-04 DD step 17740499 load imb.: force 18.0% Step Time Lambda 17740500 354810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10836e+03 1.22044e+04 2.56010e+01 5.14319e+01 -9.07396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46167e+04 -1.51170e+04 -1.25084e+05 3.12222e+04 -9.38613e+04 Temperature Pressure (bar) Constr. rmsd 2.98656e+02 -1.06438e+02 2.05932e-04 DD step 17740999 load imb.: force 17.2% Step Time Lambda 17741000 354820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21879e+03 1.22878e+04 5.07398e+01 6.69986e+01 -9.13461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48854e+04 -1.52047e+04 -1.25812e+05 3.15998e+04 -9.42120e+04 Temperature Pressure (bar) Constr. rmsd 3.02268e+02 1.48649e+02 1.89629e-04 DD step 17741499 load imb.: force 21.1% Step Time Lambda 17741500 354830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04785e+03 1.19910e+04 5.32343e+01 6.27468e+01 -9.10760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48129e+04 -1.50668e+04 -1.25801e+05 3.12264e+04 -9.45745e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 5.65723e+01 2.03691e-04 DD step 17741999 load imb.: force 24.8% Step Time Lambda 17742000 354840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03453e+03 1.23412e+04 5.09665e+01 5.78177e+01 -9.12979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51634e+04 -1.53168e+04 -1.26294e+05 3.13346e+04 -9.49590e+04 Temperature Pressure (bar) Constr. rmsd 2.99731e+02 4.67671e+00 1.93236e-04 DD step 17742499 load imb.: force 19.0% Step Time Lambda 17742500 354850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01645e+03 1.22643e+04 4.79955e+01 5.40144e+01 -9.12548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49740e+04 -1.52434e+04 -1.26090e+05 3.15153e+04 -9.45743e+04 Temperature Pressure (bar) Constr. rmsd 3.01459e+02 1.66485e+01 2.06072e-04 DD step 17742999 load imb.: force 21.1% Step Time Lambda 17743000 354860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16331e+03 1.21186e+04 4.83108e+01 4.88526e+01 -9.15147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46181e+04 -1.52085e+04 -1.25962e+05 3.14298e+04 -9.45324e+04 Temperature Pressure (bar) Constr. rmsd 3.00641e+02 7.60367e+01 1.99559e-04 DD step 17743499 load imb.: force 21.0% Step Time Lambda 17743500 354870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17467e+03 1.21273e+04 4.31570e+01 6.38330e+01 -9.14619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44297e+04 -1.52484e+04 -1.25731e+05 3.15686e+04 -9.41623e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 1.26275e+01 1.87379e-04 DD step 17743999 load imb.: force 18.7% Step Time Lambda 17744000 354880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98226e+03 1.22004e+04 2.88879e+01 5.78543e+01 -9.11652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47114e+04 -1.51834e+04 -1.25791e+05 3.08425e+04 -9.49481e+04 Temperature Pressure (bar) Constr. rmsd 2.95024e+02 4.07740e+01 1.85192e-04 DD step 17744499 load imb.: force 19.1% Step Time Lambda 17744500 354890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02029e+03 1.20659e+04 1.86664e+01 6.52761e+01 -9.12727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43688e+04 -1.51300e+04 -1.25601e+05 3.10970e+04 -9.45044e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 3.18489e+00 2.05309e-04 DD step 17744999 load imb.: force 18.8% Step Time Lambda 17745000 354900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99611e+03 1.21718e+04 2.73356e+01 6.38156e+01 -9.14937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47903e+04 -1.52453e+04 -1.26270e+05 3.15776e+04 -9.46927e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 1.84566e+01 2.01310e-04 DD step 17745499 load imb.: force 17.9% Step Time Lambda 17745500 354910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00903e+03 1.22129e+04 3.95125e+01 4.68682e+01 -9.13982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47721e+04 -1.53057e+04 -1.26168e+05 3.14992e+04 -9.46685e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 -1.32001e+01 1.93907e-04 DD step 17745999 load imb.: force 20.1% Step Time Lambda 17746000 354920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25935e+03 1.21940e+04 3.28102e+01 5.46533e+01 -9.10873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45860e+04 -1.52911e+04 -1.25424e+05 3.11878e+04 -9.42358e+04 Temperature Pressure (bar) Constr. rmsd 2.98326e+02 -4.05739e+01 1.92458e-04 DD step 17746499 load imb.: force 18.5% Step Time Lambda 17746500 354930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06604e+03 1.22189e+04 2.82203e+01 6.33540e+01 -9.12286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44762e+04 -1.52265e+04 -1.25555e+05 3.13536e+04 -9.42012e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 -4.95646e+01 1.98468e-04 DD step 17746999 load imb.: force 16.8% Step Time Lambda 17747000 354940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97578e+03 1.23858e+04 4.15578e+01 4.81639e+01 -9.10144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52868e+04 -1.54138e+04 -1.26264e+05 3.14060e+04 -9.48578e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 -4.49357e+01 1.93308e-04 DD step 17747499 load imb.: force 18.8% Step Time Lambda 17747500 354950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19290e+03 1.23013e+04 3.45735e+01 1.02393e+02 -9.13961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54604e+04 -1.54142e+04 -1.26640e+05 3.16462e+04 -9.49934e+04 Temperature Pressure (bar) Constr. rmsd 3.02711e+02 7.24218e+01 2.04876e-04 DD step 17747999 load imb.: force 19.2% Step Time Lambda 17748000 354960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13029e+03 1.20913e+04 3.37604e+01 5.75669e+01 -9.09313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41793e+04 -1.51617e+04 -1.24959e+05 3.13408e+04 -9.36186e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 7.40475e+00 1.90966e-04 DD step 17748499 load imb.: force 17.9% Step Time Lambda 17748500 354970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19856e+03 1.22568e+04 3.16065e+01 5.14661e+01 -9.09722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47883e+04 -1.52754e+04 -1.25497e+05 3.14680e+04 -9.40294e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 2.38194e+01 1.93679e-04 DD step 17748999 load imb.: force 19.7% Step Time Lambda 17749000 354980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92622e+03 1.24429e+04 3.53774e+01 7.75344e+01 -9.13112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52924e+04 -1.53572e+04 -1.26479e+05 3.11184e+04 -9.53603e+04 Temperature Pressure (bar) Constr. rmsd 2.97663e+02 4.81774e+01 1.92311e-04 DD step 17749499 load imb.: force 19.6% Step Time Lambda 17749500 354990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02489e+03 1.21853e+04 4.45877e+01 4.65670e+01 -9.09685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44665e+04 -1.50711e+04 -1.25205e+05 3.17789e+04 -9.34257e+04 Temperature Pressure (bar) Constr. rmsd 3.03981e+02 1.41495e+01 1.92945e-04 DD step 17749999 load imb.: force 20.7% Step Time Lambda 17750000 355000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93544e+03 1.22688e+04 4.10543e+01 6.66225e+01 -9.09170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45357e+04 -1.52479e+04 -1.25389e+05 3.16912e+04 -9.36975e+04 Temperature Pressure (bar) Constr. rmsd 3.03141e+02 -6.85862e+01 1.93458e-04 DD step 17750499 load imb.: force 17.7% Step Time Lambda 17750500 355010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92759e+03 1.20946e+04 3.81265e+01 7.10425e+01 -9.11005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46033e+04 -1.50228e+04 -1.25595e+05 3.17306e+04 -9.38647e+04 Temperature Pressure (bar) Constr. rmsd 3.03518e+02 -1.98356e+00 2.00332e-04 DD step 17750999 load imb.: force 20.3% Step Time Lambda 17751000 355020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96109e+03 1.22672e+04 2.62485e+01 5.61967e+01 -9.13604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48211e+04 -1.53135e+04 -1.26184e+05 3.18309e+04 -9.43534e+04 Temperature Pressure (bar) Constr. rmsd 3.04478e+02 7.65037e+00 1.98096e-04 DD step 17751499 load imb.: force 18.6% Step Time Lambda 17751500 355030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21203e+03 1.23516e+04 2.86435e+01 5.59934e+01 -9.12738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50505e+04 -1.55170e+04 -1.26193e+05 3.14961e+04 -9.46970e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 -9.30705e+00 1.93677e-04 DD step 17751999 load imb.: force 20.1% Step Time Lambda 17752000 355040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14874e+03 1.21717e+04 2.81998e+01 3.87702e+01 -9.15587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46457e+04 -1.52571e+04 -1.26074e+05 3.15986e+04 -9.44754e+04 Temperature Pressure (bar) Constr. rmsd 3.02256e+02 -4.12383e+00 1.96975e-04 DD step 17752499 load imb.: force 20.0% Step Time Lambda 17752500 355050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13650e+03 1.21480e+04 4.15272e+01 6.61808e+01 -9.12268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50507e+04 -1.51643e+04 -1.26050e+05 3.10472e+04 -9.50024e+04 Temperature Pressure (bar) Constr. rmsd 2.96982e+02 1.85207e+01 1.97472e-04 DD step 17752999 load imb.: force 17.3% Step Time Lambda 17753000 355060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03873e+03 1.20422e+04 2.23252e+01 5.23572e+01 -9.10440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45265e+04 -1.50030e+04 -1.25418e+05 3.10570e+04 -9.43609e+04 Temperature Pressure (bar) Constr. rmsd 2.97075e+02 1.00292e+01 1.89336e-04 DD step 17753499 load imb.: force 18.0% Step Time Lambda 17753500 355070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16717e+03 1.23076e+04 1.95691e+01 5.17894e+01 -9.10670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50404e+04 -1.53760e+04 -1.25937e+05 3.18254e+04 -9.41118e+04 Temperature Pressure (bar) Constr. rmsd 3.04426e+02 4.24757e+01 2.00542e-04 DD step 17753999 load imb.: force 19.6% Step Time Lambda 17754000 355080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97542e+03 1.22716e+04 2.86602e+01 5.89836e+01 -9.11009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51123e+04 -1.53451e+04 -1.26224e+05 3.16744e+04 -9.45492e+04 Temperature Pressure (bar) Constr. rmsd 3.02981e+02 2.83809e+01 2.13958e-04 DD step 17754499 load imb.: force 17.6% Step Time Lambda 17754500 355090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06166e+03 1.22761e+04 3.32059e+01 6.07675e+01 -9.10122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45839e+04 -1.52788e+04 -1.25443e+05 3.13520e+04 -9.40912e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 1.61088e+01 1.97961e-04 DD step 17754999 load imb.: force 19.8% Step Time Lambda 17755000 355100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01691e+03 1.23641e+04 3.01028e+01 5.18634e+01 -9.11646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44850e+04 -1.53279e+04 -1.25514e+05 3.10167e+04 -9.44977e+04 Temperature Pressure (bar) Constr. rmsd 2.96690e+02 -3.99987e+01 1.84775e-04 DD step 17755499 load imb.: force 19.2% Step Time Lambda 17755500 355110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18012e+03 1.23795e+04 4.38737e+01 6.38133e+01 -9.16279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46889e+04 -1.54040e+04 -1.26054e+05 3.19600e+04 -9.40936e+04 Temperature Pressure (bar) Constr. rmsd 3.05713e+02 -1.80944e+01 2.06242e-04 DD step 17755999 load imb.: force 18.9% Step Time Lambda 17756000 355120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03415e+03 1.22280e+04 2.38091e+01 6.25957e+01 -9.09082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49009e+04 -1.53685e+04 -1.25829e+05 3.15762e+04 -9.42528e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 -1.64194e+01 1.92617e-04 DD step 17756499 load imb.: force 19.6% Step Time Lambda 17756500 355130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02067e+03 1.21798e+04 4.66719e+01 4.57230e+01 -9.07450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50116e+04 -1.51515e+04 -1.25615e+05 3.21061e+04 -9.35090e+04 Temperature Pressure (bar) Constr. rmsd 3.07110e+02 -1.71733e+01 1.94884e-04 DD step 17756999 load imb.: force 19.2% Step Time Lambda 17757000 355140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14714e+03 1.21863e+04 3.13559e+01 6.32999e+01 -9.10586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43610e+04 -1.52889e+04 -1.25281e+05 3.07972e+04 -9.44833e+04 Temperature Pressure (bar) Constr. rmsd 2.94590e+02 -1.21759e+01 1.96750e-04 DD step 17757499 load imb.: force 17.0% Step Time Lambda 17757500 355150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13675e+03 1.22235e+04 3.63956e+01 4.29824e+01 -9.08262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43230e+04 -1.51344e+04 -1.24844e+05 3.12335e+04 -9.36105e+04 Temperature Pressure (bar) Constr. rmsd 2.98764e+02 4.92041e+01 1.96647e-04 DD step 17757999 load imb.: force 19.0% Step Time Lambda 17758000 355160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14205e+03 1.21406e+04 2.94992e+01 4.74746e+01 -9.12369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41158e+04 -1.52454e+04 -1.25238e+05 3.11997e+04 -9.40387e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 9.48962e-01 1.96633e-04 DD step 17758499 load imb.: force 19.1% Step Time Lambda 17758500 355170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00449e+03 1.22172e+04 2.60797e+01 6.20611e+01 -9.13073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46122e+04 -1.53195e+04 -1.25929e+05 3.14654e+04 -9.44637e+04 Temperature Pressure (bar) Constr. rmsd 3.00982e+02 -2.34115e+01 2.04706e-04 DD step 17758999 load imb.: force 20.7% Step Time Lambda 17759000 355180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00114e+03 1.21967e+04 4.41080e+01 5.87279e+01 -9.07436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47614e+04 -1.52046e+04 -1.25409e+05 3.16127e+04 -9.37962e+04 Temperature Pressure (bar) Constr. rmsd 3.02391e+02 5.45442e+00 2.06124e-04 DD step 17759499 load imb.: force 21.1% Step Time Lambda 17759500 355190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12202e+03 1.23214e+04 3.75794e+01 5.40201e+01 -9.13836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46173e+04 -1.53201e+04 -1.25786e+05 3.09560e+04 -9.48299e+04 Temperature Pressure (bar) Constr. rmsd 2.96109e+02 -6.74279e+01 1.90120e-04 DD step 17759999 load imb.: force 20.9% Step Time Lambda 17760000 355200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92664e+03 1.22317e+04 3.54790e+01 3.97477e+01 -9.08588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46357e+04 -1.52636e+04 -1.25525e+05 3.13635e+04 -9.41611e+04 Temperature Pressure (bar) Constr. rmsd 3.00007e+02 5.65333e+01 1.87410e-04 DD step 17760499 load imb.: force 20.2% Step Time Lambda 17760500 355210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02321e+03 1.19105e+04 2.42601e+01 6.30734e+01 -9.12769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37403e+04 -1.50643e+04 -1.25060e+05 3.10174e+04 -9.40430e+04 Temperature Pressure (bar) Constr. rmsd 2.96697e+02 -5.09594e+01 1.91139e-04 DD step 17760999 load imb.: force 20.1% Step Time Lambda 17761000 355220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89479e+03 1.24237e+04 2.24354e+01 8.46004e+01 -9.11840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49575e+04 -1.52478e+04 -1.25964e+05 3.13881e+04 -9.45757e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -8.46791e+01 1.92063e-04 DD step 17761499 load imb.: force 17.8% Step Time Lambda 17761500 355230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18022e+03 1.20211e+04 2.71077e+01 7.39872e+01 -9.06328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48471e+04 -1.51919e+04 -1.25369e+05 3.15478e+04 -9.38217e+04 Temperature Pressure (bar) Constr. rmsd 3.01770e+02 6.40801e+01 1.83604e-04 DD step 17761999 load imb.: force 18.2% Step Time Lambda 17762000 355240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20139e+03 1.21634e+04 2.06740e+01 8.82703e+01 -9.12334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49948e+04 -1.52259e+04 -1.25980e+05 3.16117e+04 -9.43687e+04 Temperature Pressure (bar) Constr. rmsd 3.02382e+02 5.97932e+01 1.91776e-04 DD step 17762499 load imb.: force 18.9% Step Time Lambda 17762500 355250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06375e+03 1.22272e+04 3.59874e+01 5.14305e+01 -9.10141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49044e+04 -1.52354e+04 -1.25776e+05 3.15839e+04 -9.41917e+04 Temperature Pressure (bar) Constr. rmsd 3.02116e+02 2.84769e+01 2.06398e-04 DD step 17762999 load imb.: force 22.2% Step Time Lambda 17763000 355260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16279e+03 1.22609e+04 2.53500e+01 4.69144e+01 -9.09686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53261e+04 -1.52029e+04 -1.26002e+05 3.14430e+04 -9.45587e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 1.17438e+02 1.96516e-04 DD step 17763499 load imb.: force 21.0% Step Time Lambda 17763500 355270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99203e+03 1.21817e+04 2.76587e+01 5.80509e+01 -9.10317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46831e+04 -1.52108e+04 -1.25666e+05 3.14664e+04 -9.41997e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 -7.25317e+01 1.92367e-04 DD step 17763999 load imb.: force 19.1% Step Time Lambda 17764000 355280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00022e+03 1.25255e+04 2.97932e+01 8.73646e+01 -9.09430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50763e+04 -1.53882e+04 -1.25765e+05 3.16618e+04 -9.41028e+04 Temperature Pressure (bar) Constr. rmsd 3.02861e+02 2.31739e+01 1.99223e-04 DD step 17764499 load imb.: force 19.6% Step Time Lambda 17764500 355290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08294e+03 1.24542e+04 3.55884e+01 8.54310e+01 -9.09308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43330e+04 -1.52194e+04 -1.24825e+05 3.15610e+04 -9.32640e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 -6.65882e+01 1.99184e-04 DD step 17764999 load imb.: force 19.3% Step Time Lambda 17765000 355300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07990e+03 1.25008e+04 2.65566e+01 7.10521e+01 -9.06228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50951e+04 -1.52975e+04 -1.25337e+05 3.12225e+04 -9.41147e+04 Temperature Pressure (bar) Constr. rmsd 2.98658e+02 -4.04587e+01 1.91621e-04 DD step 17765499 load imb.: force 22.5% Step Time Lambda 17765500 355310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99664e+03 1.22482e+04 1.55940e+01 8.38357e+01 -9.12417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42648e+04 -1.50927e+04 -1.25255e+05 3.16465e+04 -9.36084e+04 Temperature Pressure (bar) Constr. rmsd 3.02714e+02 -8.18451e+00 2.01786e-04 DD step 17765999 load imb.: force 16.6% Step Time Lambda 17766000 355320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18992e+03 1.22225e+04 2.33105e+01 5.69951e+01 -9.07742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47396e+04 -1.53378e+04 -1.25359e+05 3.11525e+04 -9.42064e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 -4.30408e+01 1.84752e-04 DD step 17766499 load imb.: force 19.3% Step Time Lambda 17766500 355330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04784e+03 1.24813e+04 3.93863e+01 8.45930e+01 -9.11067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53925e+04 -1.54089e+04 -1.26255e+05 3.11385e+04 -9.51164e+04 Temperature Pressure (bar) Constr. rmsd 2.97855e+02 -7.50684e+00 1.85581e-04 DD step 17766999 load imb.: force 20.1% Step Time Lambda 17767000 355340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02282e+03 1.23779e+04 2.19120e+01 5.63916e+01 -9.10192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51495e+04 -1.52904e+04 -1.25980e+05 3.11296e+04 -9.48504e+04 Temperature Pressure (bar) Constr. rmsd 2.97770e+02 -5.67373e+01 2.01901e-04 DD step 17767499 load imb.: force 20.3% Step Time Lambda 17767500 355350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06672e+03 1.23748e+04 2.60035e+01 7.19996e+01 -9.09907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53575e+04 -1.52548e+04 -1.26063e+05 3.16259e+04 -9.44375e+04 Temperature Pressure (bar) Constr. rmsd 3.02517e+02 1.49796e+01 1.93665e-04 DD step 17767999 load imb.: force 17.7% Step Time Lambda 17768000 355360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16292e+03 1.19950e+04 1.65085e+01 6.81421e+01 -9.13027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45432e+04 -1.51647e+04 -1.25768e+05 3.14488e+04 -9.43192e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 7.62537e+01 1.97839e-04 DD step 17768499 load imb.: force 18.7% Step Time Lambda 17768500 355370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99767e+03 1.21375e+04 3.09518e+01 5.83239e+01 -9.12051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45254e+04 -1.51707e+04 -1.25677e+05 3.19170e+04 -9.37598e+04 Temperature Pressure (bar) Constr. rmsd 3.05301e+02 -3.77587e+01 2.14133e-04 DD step 17768999 load imb.: force 19.7% Step Time Lambda 17769000 355380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94684e+03 1.23361e+04 2.34881e+01 5.20866e+01 -9.14369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48303e+04 -1.52633e+04 -1.26172e+05 3.15122e+04 -9.46598e+04 Temperature Pressure (bar) Constr. rmsd 3.01430e+02 -1.35792e+01 1.87740e-04 DD step 17769499 load imb.: force 18.8% Step Time Lambda 17769500 355390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10550e+03 1.23196e+04 4.42988e+01 5.18216e+01 -9.13894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48257e+04 -1.52315e+04 -1.25925e+05 3.13593e+04 -9.45660e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 7.00458e+01 1.96907e-04 DD step 17769999 load imb.: force 17.7% Step Time Lambda 17770000 355400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93144e+03 1.22703e+04 3.05360e+01 4.85347e+01 -9.11143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47456e+04 -1.51439e+04 -1.25723e+05 3.16377e+04 -9.40853e+04 Temperature Pressure (bar) Constr. rmsd 3.02630e+02 -7.94715e+00 2.02713e-04 DD step 17770499 load imb.: force 17.8% Step Time Lambda 17770500 355410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04976e+03 1.22883e+04 3.93442e+01 4.75633e+01 -9.02824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46723e+04 -1.51867e+04 -1.24716e+05 3.12791e+04 -9.34374e+04 Temperature Pressure (bar) Constr. rmsd 2.99200e+02 5.73644e+00 1.96236e-04 DD step 17770999 load imb.: force 17.8% Step Time Lambda 17771000 355420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01129e+03 1.23911e+04 3.16998e+01 5.52020e+01 -9.11327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47134e+04 -1.53500e+04 -1.25707e+05 3.13930e+04 -9.43137e+04 Temperature Pressure (bar) Constr. rmsd 3.00290e+02 -7.51384e+01 1.96059e-04 DD step 17771499 load imb.: force 17.8% Step Time Lambda 17771500 355430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05630e+03 1.22632e+04 4.47768e+01 7.22770e+01 -9.09613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46380e+04 -1.52985e+04 -1.25461e+05 3.15998e+04 -9.38614e+04 Temperature Pressure (bar) Constr. rmsd 3.02267e+02 9.83925e+01 1.90185e-04 DD step 17771999 load imb.: force 21.3% Step Time Lambda 17772000 355440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05639e+03 1.23497e+04 3.39992e+01 6.43801e+01 -9.11967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48229e+04 -1.53594e+04 -1.25875e+05 3.12361e+04 -9.46385e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 -2.25631e+01 1.96313e-04 DD step 17772499 load imb.: force 20.8% Step Time Lambda 17772500 355450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11798e+03 1.22926e+04 2.58297e+01 5.27103e+01 -9.08987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53276e+04 -1.53492e+04 -1.26086e+05 3.08741e+04 -9.52123e+04 Temperature Pressure (bar) Constr. rmsd 2.95326e+02 1.69760e+01 1.98699e-04 DD step 17772999 load imb.: force 17.7% Step Time Lambda 17773000 355460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95055e+03 1.24055e+04 3.48877e+01 3.69584e+01 -9.06230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49446e+04 -1.53010e+04 -1.25441e+05 3.12830e+04 -9.41577e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 -7.73177e+01 1.88638e-04 DD step 17773499 load imb.: force 19.4% Step Time Lambda 17773500 355470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03216e+03 1.25443e+04 2.95228e+01 3.85814e+01 -9.12605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53765e+04 -1.54365e+04 -1.26429e+05 3.15283e+04 -9.49006e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 4.75544e+01 2.06674e-04 DD step 17773999 load imb.: force 22.4% Step Time Lambda 17774000 355480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13015e+03 1.23898e+04 3.63739e+01 5.77230e+01 -9.08614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54433e+04 -1.53213e+04 -1.26012e+05 3.14468e+04 -9.45652e+04 Temperature Pressure (bar) Constr. rmsd 3.00804e+02 1.00957e+02 1.85685e-04 DD step 17774499 load imb.: force 18.8% Step Time Lambda 17774500 355490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13664e+03 1.22462e+04 3.33731e+01 5.56463e+01 -9.09129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44903e+04 -1.52421e+04 -1.25173e+05 3.16145e+04 -9.35589e+04 Temperature Pressure (bar) Constr. rmsd 3.02408e+02 -3.16095e+01 2.08448e-04 DD step 17774999 load imb.: force 21.7% Step Time Lambda 17775000 355500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98610e+03 1.24578e+04 2.56484e+01 7.04393e+01 -9.09961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52488e+04 -1.54472e+04 -1.26152e+05 3.10006e+04 -9.51515e+04 Temperature Pressure (bar) Constr. rmsd 2.96536e+02 -8.01152e+01 2.06267e-04 DD step 17775499 load imb.: force 18.8% Step Time Lambda 17775500 355510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15458e+03 1.23380e+04 3.19082e+01 7.88197e+01 -9.13080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44464e+04 -1.54168e+04 -1.25568e+05 3.14682e+04 -9.40998e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 -6.79380e+01 1.95575e-04 DD step 17775999 load imb.: force 17.7% Step Time Lambda 17776000 355520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95173e+03 1.22300e+04 1.92578e+01 7.08638e+01 -9.11320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55155e+04 -1.52828e+04 -1.26658e+05 3.12410e+04 -9.54173e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 6.72335e+01 1.95553e-04 DD step 17776499 load imb.: force 19.8% Step Time Lambda 17776500 355530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18479e+03 1.22617e+04 2.97020e+01 6.06046e+01 -9.12651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50462e+04 -1.54854e+04 -1.26260e+05 3.13256e+04 -9.49344e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 -3.95258e+01 1.95709e-04 DD step 17776999 load imb.: force 21.4% Step Time Lambda 17777000 355540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27035e+03 1.24104e+04 1.94613e+01 6.61142e+01 -9.05920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51403e+04 -1.55121e+04 -1.25478e+05 3.11045e+04 -9.43737e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 -5.39074e+00 1.87765e-04 DD step 17777499 load imb.: force 18.5% Step Time Lambda 17777500 355550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02763e+03 1.20289e+04 2.22525e+01 5.86843e+01 -9.11731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48811e+04 -1.51151e+04 -1.26032e+05 3.13760e+04 -9.46558e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 5.78278e+01 1.92218e-04 DD step 17777999 load imb.: force 15.4% Step Time Lambda 17778000 355560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07809e+03 1.22333e+04 3.07691e+01 5.08726e+01 -9.05719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49455e+04 -1.51884e+04 -1.25313e+05 3.13017e+04 -9.40109e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 5.03320e+01 1.90651e-04 DD step 17778499 load imb.: force 22.5% Step Time Lambda 17778500 355570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92777e+03 1.22686e+04 1.37139e+01 5.23851e+01 -9.08625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43474e+04 -1.50914e+04 -1.25039e+05 3.05867e+04 -9.44522e+04 Temperature Pressure (bar) Constr. rmsd 2.92576e+02 -2.67240e+01 2.02782e-04 DD step 17778999 load imb.: force 20.9% Step Time Lambda 17779000 355580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11561e+03 1.23588e+04 3.70805e+01 5.60772e+01 -9.08438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52236e+04 -1.52947e+04 -1.25795e+05 3.18262e+04 -9.39684e+04 Temperature Pressure (bar) Constr. rmsd 3.04433e+02 2.59138e+01 2.04787e-04 DD step 17779499 load imb.: force 18.9% Step Time Lambda 17779500 355590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94663e+03 1.23474e+04 3.27730e+01 5.25073e+01 -9.12530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52709e+04 -1.52017e+04 -1.26346e+05 3.17678e+04 -9.45784e+04 Temperature Pressure (bar) Constr. rmsd 3.03875e+02 4.94481e+01 1.98608e-04 DD step 17779999 load imb.: force 20.0% Step Time Lambda 17780000 355600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26215e+03 1.24514e+04 3.80212e+01 6.21860e+01 -9.10414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44613e+04 -1.53421e+04 -1.25031e+05 3.11133e+04 -9.39177e+04 Temperature Pressure (bar) Constr. rmsd 2.97614e+02 6.62551e+01 1.99135e-04 DD step 17780499 load imb.: force 21.9% Step Time Lambda 17780500 355610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09214e+03 1.21429e+04 4.74775e+01 4.99565e+01 -9.12717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42204e+04 -1.52877e+04 -1.25447e+05 3.10534e+04 -9.43939e+04 Temperature Pressure (bar) Constr. rmsd 2.97041e+02 7.92056e+00 2.00977e-04 DD step 17780999 load imb.: force 18.7% Step Time Lambda 17781000 355620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12834e+03 1.22188e+04 2.49381e+01 6.65079e+01 -9.12112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55791e+04 -1.53223e+04 -1.26674e+05 3.09076e+04 -9.57664e+04 Temperature Pressure (bar) Constr. rmsd 2.95646e+02 -7.21682e+01 1.88727e-04 DD step 17781499 load imb.: force 20.6% Step Time Lambda 17781500 355630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14262e+03 1.21983e+04 2.11375e+01 6.37065e+01 -9.16671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50426e+04 -1.53996e+04 -1.26684e+05 3.13842e+04 -9.52994e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 5.91295e+01 1.96535e-04 DD step 17781999 load imb.: force 20.4% Step Time Lambda 17782000 355640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00570e+03 1.21371e+04 2.87407e+01 7.81441e+01 -9.12799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50508e+04 -1.53847e+04 -1.26466e+05 3.12136e+04 -9.52521e+04 Temperature Pressure (bar) Constr. rmsd 2.98573e+02 3.85762e+01 1.92880e-04 DD step 17782499 load imb.: force 19.4% Step Time Lambda 17782500 355650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04152e+03 1.20998e+04 2.84149e+01 5.66179e+01 -9.07522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47900e+04 -1.52526e+04 -1.25569e+05 3.08031e+04 -9.47654e+04 Temperature Pressure (bar) Constr. rmsd 2.94647e+02 1.26199e+02 1.91381e-04 DD step 17782999 load imb.: force 17.8% Step Time Lambda 17783000 355660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01393e+03 1.21143e+04 1.56009e+01 5.64601e+01 -9.17723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47525e+04 -1.52849e+04 -1.26609e+05 3.12778e+04 -9.53316e+04 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 2.94361e+01 1.96466e-04 DD step 17783499 load imb.: force 18.2% Step Time Lambda 17783500 355670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19762e+03 1.21977e+04 3.44632e+01 5.31932e+01 -9.13311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52981e+04 -1.53467e+04 -1.26493e+05 3.15378e+04 -9.49551e+04 Temperature Pressure (bar) Constr. rmsd 3.01674e+02 6.58273e+01 2.05311e-04 DD step 17783999 load imb.: force 23.3% Step Time Lambda 17784000 355680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07981e+03 1.21350e+04 3.50910e+01 5.96352e+01 -9.13789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48344e+04 -1.51923e+04 -1.26096e+05 3.15643e+04 -9.45317e+04 Temperature Pressure (bar) Constr. rmsd 3.01928e+02 1.64420e+02 1.88004e-04 DD step 17784499 load imb.: force 19.2% Step Time Lambda 17784500 355690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90633e+03 1.22304e+04 2.37729e+01 6.96052e+01 -9.09712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47897e+04 -1.51413e+04 -1.25672e+05 3.13568e+04 -9.43153e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 -9.92966e+00 2.06822e-04 DD step 17784999 load imb.: force 19.3% Step Time Lambda 17785000 355700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99308e+03 1.21780e+04 3.79776e+01 5.18121e+01 -9.09326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47915e+04 -1.50922e+04 -1.25555e+05 3.08175e+04 -9.47380e+04 Temperature Pressure (bar) Constr. rmsd 2.94784e+02 6.51793e+00 1.91145e-04 DD step 17785499 load imb.: force 22.9% Step Time Lambda 17785500 355710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11821e+03 1.23843e+04 1.83736e+01 7.36826e+01 -9.10487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47340e+04 -1.51777e+04 -1.25366e+05 3.11239e+04 -9.42420e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 -2.75413e+01 1.81909e-04 DD step 17785999 load imb.: force 19.2% Step Time Lambda 17786000 355720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05524e+03 1.24391e+04 3.29548e+01 3.96950e+01 -9.14123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46796e+04 -1.55080e+04 -1.26033e+05 3.12542e+04 -9.47787e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 -3.81358e+01 1.91883e-04 DD step 17786499 load imb.: force 22.9% Step Time Lambda 17786500 355730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27478e+03 1.21593e+04 2.15635e+01 5.94681e+01 -9.10843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50343e+04 -1.53291e+04 -1.25933e+05 3.16281e+04 -9.43044e+04 Temperature Pressure (bar) Constr. rmsd 3.02538e+02 2.35379e+01 2.12652e-04 DD step 17786999 load imb.: force 17.6% Step Time Lambda 17787000 355740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00762e+03 1.23213e+04 2.17691e+01 4.95082e+01 -9.07544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45986e+04 -1.51792e+04 -1.25132e+05 3.15177e+04 -9.36142e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 -7.13347e+01 2.03526e-04 DD step 17787499 load imb.: force 18.1% Step Time Lambda 17787500 355750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96082e+03 1.21513e+04 2.68888e+01 6.52507e+01 -9.06990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46860e+04 -1.52031e+04 -1.25384e+05 3.17371e+04 -9.36467e+04 Temperature Pressure (bar) Constr. rmsd 3.03581e+02 6.54160e+00 1.96036e-04 DD step 17787999 load imb.: force 20.2% Step Time Lambda 17788000 355760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17976e+03 1.22290e+04 3.06018e+01 7.86312e+01 -9.09818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49939e+04 -1.51862e+04 -1.25644e+05 3.16949e+04 -9.39490e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 2.65306e+01 2.00149e-04 DD step 17788499 load imb.: force 25.0% Step Time Lambda 17788500 355770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09135e+03 1.23892e+04 2.89359e+01 5.96734e+01 -9.12859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47371e+04 -1.53093e+04 -1.25763e+05 3.14820e+04 -9.42811e+04 Temperature Pressure (bar) Constr. rmsd 3.01141e+02 2.38193e+01 1.91448e-04 DD step 17788999 load imb.: force 21.3% Step Time Lambda 17789000 355780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01565e+03 1.21696e+04 2.15900e+01 5.42888e+01 -9.09082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41095e+04 -1.51409e+04 -1.24897e+05 3.15117e+04 -9.33858e+04 Temperature Pressure (bar) Constr. rmsd 3.01425e+02 -4.51537e+01 1.93049e-04 DD step 17789499 load imb.: force 21.6% Step Time Lambda 17789500 355790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92942e+03 1.22007e+04 3.32473e+01 7.65592e+01 -9.09178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45446e+04 -1.52252e+04 -1.25448e+05 3.15964e+04 -9.38513e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 1.89279e+01 1.92853e-04 DD step 17789999 load imb.: force 16.3% Step Time Lambda 17790000 355800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22363e+03 1.20741e+04 3.62898e+01 5.71712e+01 -9.14995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38953e+04 -1.52159e+04 -1.25220e+05 3.15158e+04 -9.37037e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 -3.99256e+01 1.89819e-04 DD step 17790499 load imb.: force 22.6% Step Time Lambda 17790500 355810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06710e+03 1.26223e+04 2.19572e+01 5.86273e+01 -9.18108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53728e+04 -1.54050e+04 -1.26818e+05 3.10712e+04 -9.57472e+04 Temperature Pressure (bar) Constr. rmsd 2.97212e+02 7.84724e+01 1.95828e-04 DD step 17790999 load imb.: force 21.0% Step Time Lambda 17791000 355820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89534e+03 1.23578e+04 4.55478e+01 4.68906e+01 -9.11838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51723e+04 -1.52902e+04 -1.26301e+05 3.12331e+04 -9.50676e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 -1.40553e+02 1.88345e-04 DD step 17791499 load imb.: force 19.3% Step Time Lambda 17791500 355830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08135e+03 1.21501e+04 2.02139e+01 5.71904e+01 -9.12709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49004e+04 -1.52189e+04 -1.26081e+05 3.13618e+04 -9.47194e+04 Temperature Pressure (bar) Constr. rmsd 2.99991e+02 7.77481e+01 1.99005e-04 DD step 17791999 load imb.: force 21.6% Step Time Lambda 17792000 355840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11882e+03 1.21545e+04 3.67893e+01 1.00249e+02 -9.08705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53493e+04 -1.52201e+04 -1.26030e+05 3.12653e+04 -9.47643e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 4.17717e+01 1.90476e-04 DD step 17792499 load imb.: force 20.8% Step Time Lambda 17792500 355850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03478e+03 1.23060e+04 3.35790e+01 5.44527e+01 -9.10317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57178e+04 -1.53471e+04 -1.26668e+05 3.15336e+04 -9.51342e+04 Temperature Pressure (bar) Constr. rmsd 3.01634e+02 -6.53420e+01 1.98888e-04 DD step 17792999 load imb.: force 20.8% Step Time Lambda 17793000 355860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89888e+03 1.22183e+04 3.37409e+01 4.06567e+01 -9.15636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45538e+04 -1.51914e+04 -1.26117e+05 3.16920e+04 -9.44254e+04 Temperature Pressure (bar) Constr. rmsd 3.03149e+02 -1.07854e+02 1.95758e-04 DD step 17793499 load imb.: force 20.6% Step Time Lambda 17793500 355870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11155e+03 1.22617e+04 1.67010e+01 6.83848e+01 -9.11426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54738e+04 -1.54439e+04 -1.26602e+05 3.13046e+04 -9.52974e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 1.00939e+02 2.00166e-04 DD step 17793999 load imb.: force 20.5% Step Time Lambda 17794000 355880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80666e+03 1.24189e+04 3.99854e+01 4.53498e+01 -9.08971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52051e+04 -1.50731e+04 -1.25864e+05 3.11143e+04 -9.47501e+04 Temperature Pressure (bar) Constr. rmsd 2.97623e+02 1.71921e+01 1.91431e-04 DD step 17794499 load imb.: force 21.7% Step Time Lambda 17794500 355890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12447e+03 1.20635e+04 3.57434e+01 5.33011e+01 -9.11691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42632e+04 -1.52149e+04 -1.25370e+05 3.11690e+04 -9.42011e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 -7.76376e+01 1.88774e-04 DD step 17794999 load imb.: force 24.5% Step Time Lambda 17795000 355900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24462e+03 1.23004e+04 2.13914e+01 6.62761e+01 -9.09808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51011e+04 -1.51667e+04 -1.25616e+05 3.11286e+04 -9.44873e+04 Temperature Pressure (bar) Constr. rmsd 2.97761e+02 8.93493e+01 2.06481e-04 DD step 17795499 load imb.: force 22.8% Step Time Lambda 17795500 355910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15355e+03 1.21482e+04 3.82875e+01 6.25487e+01 -9.10593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50011e+04 -1.53175e+04 -1.25975e+05 3.11767e+04 -9.47987e+04 Temperature Pressure (bar) Constr. rmsd 2.98220e+02 -1.31361e+01 1.85717e-04 DD step 17795999 load imb.: force 20.8% Step Time Lambda 17796000 355920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03515e+03 1.23103e+04 3.20096e+01 5.36999e+01 -9.13125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46827e+04 -1.52373e+04 -1.25801e+05 3.12316e+04 -9.45698e+04 Temperature Pressure (bar) Constr. rmsd 2.98745e+02 -9.66307e+01 2.05526e-04 DD step 17796499 load imb.: force 19.0% Step Time Lambda 17796500 355930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07852e+03 1.21376e+04 1.57151e+01 4.63227e+01 -9.14777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48451e+04 -1.51179e+04 -1.26163e+05 3.11824e+04 -9.49802e+04 Temperature Pressure (bar) Constr. rmsd 2.98274e+02 -3.92762e+00 2.03471e-04 DD step 17796999 load imb.: force 20.7% Step Time Lambda 17797000 355940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05772e+03 1.21296e+04 2.12502e+01 4.53768e+01 -9.18959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39562e+04 -1.51869e+04 -1.25785e+05 3.15891e+04 -9.41961e+04 Temperature Pressure (bar) Constr. rmsd 3.02165e+02 -6.58819e+01 1.98906e-04 DD step 17797499 load imb.: force 18.6% Step Time Lambda 17797500 355950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90778e+03 1.21184e+04 4.16946e+01 8.42614e+01 -9.13271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47182e+04 -1.52032e+04 -1.26096e+05 3.17700e+04 -9.43264e+04 Temperature Pressure (bar) Constr. rmsd 3.03896e+02 -5.29877e+00 1.90270e-04 DD step 17797999 load imb.: force 20.5% Step Time Lambda 17798000 355960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07461e+03 1.21992e+04 2.85240e+01 6.58807e+01 -9.10609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49583e+04 -1.52592e+04 -1.25910e+05 3.11538e+04 -9.47563e+04 Temperature Pressure (bar) Constr. rmsd 2.98001e+02 8.57195e+01 2.02862e-04 DD step 17798499 load imb.: force 20.3% Step Time Lambda 17798500 355970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02291e+03 1.23122e+04 3.30113e+01 6.46166e+01 -9.10079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47288e+04 -1.54019e+04 -1.25706e+05 3.13939e+04 -9.43120e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 -5.37691e+01 1.98545e-04 DD step 17798999 load imb.: force 19.0% Step Time Lambda 17799000 355980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05237e+03 1.22682e+04 2.30310e+01 6.38144e+01 -9.11889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51961e+04 -1.54598e+04 -1.26437e+05 3.14624e+04 -9.49750e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 2.49725e+01 1.98637e-04 DD step 17799499 load imb.: force 20.2% Step Time Lambda 17799500 355990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07756e+03 1.22162e+04 3.89550e+01 5.74077e+01 -9.11972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52711e+04 -1.53039e+04 -1.26382e+05 3.12278e+04 -9.51544e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 5.68544e+01 2.09725e-04 DD step 17799999 load imb.: force 18.8% Step Time Lambda 17800000 356000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97277e+03 1.23639e+04 3.93023e+01 7.11952e+01 -9.11237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47026e+04 -1.52266e+04 -1.25606e+05 3.10984e+04 -9.45074e+04 Temperature Pressure (bar) Constr. rmsd 2.97472e+02 -1.91594e+01 1.87068e-04 DD step 17800499 load imb.: force 20.7% Step Time Lambda 17800500 356010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31399e+03 1.23644e+04 3.30348e+01 9.15252e+01 -9.10932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51305e+04 -1.52947e+04 -1.25716e+05 3.13466e+04 -9.43690e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 -4.12939e+01 2.05049e-04 DD step 17800999 load imb.: force 22.4% Step Time Lambda 17801000 356020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37581e+03 1.21796e+04 3.01677e+01 6.61616e+01 -9.09907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50061e+04 -1.54323e+04 -1.25777e+05 3.08648e+04 -9.49126e+04 Temperature Pressure (bar) Constr. rmsd 2.95237e+02 5.51130e+01 1.84228e-04 DD step 17801499 load imb.: force 20.2% Step Time Lambda 17801500 356030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09747e+03 1.25065e+04 3.14201e+01 5.18109e+01 -9.05590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51662e+04 -1.54837e+04 -1.25522e+05 3.17668e+04 -9.37549e+04 Temperature Pressure (bar) Constr. rmsd 3.03865e+02 -1.08240e+02 2.01620e-04 DD step 17801999 load imb.: force 20.1% Step Time Lambda 17802000 356040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89538e+03 1.23348e+04 2.03012e+01 5.88168e+01 -9.08758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48032e+04 -1.54299e+04 -1.25800e+05 3.14706e+04 -9.43290e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 6.80894e+01 1.86491e-04 DD step 17802499 load imb.: force 17.0% Step Time Lambda 17802500 356050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12941e+03 1.24051e+04 2.02954e+01 6.15241e+01 -9.13509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50834e+04 -1.54209e+04 -1.26239e+05 3.15826e+04 -9.46563e+04 Temperature Pressure (bar) Constr. rmsd 3.02103e+02 -4.01040e+01 1.92890e-04 DD step 17802999 load imb.: force 19.0% Step Time Lambda 17803000 356060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20385e+03 1.22313e+04 2.63133e+01 6.39035e+01 -9.09940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48024e+04 -1.53908e+04 -1.25662e+05 3.15783e+04 -9.40836e+04 Temperature Pressure (bar) Constr. rmsd 3.02062e+02 -7.39540e+01 2.04576e-04 DD step 17803499 load imb.: force 16.9% Step Time Lambda 17803500 356070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00603e+03 1.23374e+04 2.43608e+01 6.63674e+01 -9.07182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53132e+04 -1.52700e+04 -1.25867e+05 3.15383e+04 -9.43290e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 2.70625e+01 1.90591e-04 DD step 17803999 load imb.: force 17.3% Step Time Lambda 17804000 356080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98286e+03 1.23936e+04 2.57528e+01 6.95494e+01 -9.14580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49920e+04 -1.52058e+04 -1.26184e+05 3.15904e+04 -9.45936e+04 Temperature Pressure (bar) Constr. rmsd 3.02177e+02 7.35819e+01 1.96885e-04 DD step 17804499 load imb.: force 23.5% Step Time Lambda 17804500 356090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10730e+03 1.22146e+04 3.95746e+01 8.03475e+01 -9.10945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52846e+04 -1.52240e+04 -1.26161e+05 3.18378e+04 -9.43234e+04 Temperature Pressure (bar) Constr. rmsd 3.04545e+02 7.98549e+01 1.94890e-04 DD step 17804999 load imb.: force 18.5% Step Time Lambda 17805000 356100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01862e+03 1.21944e+04 1.97793e+01 4.93608e+01 -9.16189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41976e+04 -1.53203e+04 -1.25855e+05 3.13248e+04 -9.45299e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -1.05185e+01 1.94749e-04 DD step 17805499 load imb.: force 20.0% Step Time Lambda 17805500 356110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99336e+03 1.23168e+04 3.43947e+01 4.86176e+01 -9.13004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52017e+04 -1.52432e+04 -1.26352e+05 3.11190e+04 -9.52331e+04 Temperature Pressure (bar) Constr. rmsd 2.97669e+02 4.09118e+01 1.88108e-04 DD step 17805999 load imb.: force 19.6% Step Time Lambda 17806000 356120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85810e+03 1.22146e+04 2.85071e+01 5.47508e+01 -9.15273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45229e+04 -1.52122e+04 -1.26106e+05 3.14602e+04 -9.46462e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 3.56039e+01 1.90588e-04 DD step 17806499 load imb.: force 19.8% Step Time Lambda 17806500 356130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13948e+03 1.23869e+04 3.05515e+01 6.49587e+01 -9.14127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45293e+04 -1.53326e+04 -1.25653e+05 3.10430e+04 -9.46097e+04 Temperature Pressure (bar) Constr. rmsd 2.96941e+02 -4.38355e+01 1.99928e-04 DD step 17806999 load imb.: force 20.1% Step Time Lambda 17807000 356140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00594e+03 1.23096e+04 3.66912e+01 5.46845e+01 -9.07041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50218e+04 -1.52696e+04 -1.25589e+05 3.13546e+04 -9.42340e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 6.52973e+01 1.81634e-04 DD step 17807499 load imb.: force 16.8% Step Time Lambda 17807500 356150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97102e+03 1.22868e+04 2.53193e+01 6.46864e+01 -9.17106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45020e+04 -1.52249e+04 -1.26090e+05 3.13518e+04 -9.47378e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 3.86761e+01 2.04767e-04 DD step 17807999 load imb.: force 20.9% Step Time Lambda 17808000 356160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23178e+03 1.22588e+04 3.33658e+01 6.24085e+01 -9.09732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48736e+04 -1.51976e+04 -1.25458e+05 3.17241e+04 -9.37339e+04 Temperature Pressure (bar) Constr. rmsd 3.03456e+02 1.55202e+01 1.93925e-04 DD step 17808499 load imb.: force 24.7% Step Time Lambda 17808500 356170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79942e+03 1.20787e+04 4.53580e+01 6.06750e+01 -9.07335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46416e+04 -1.51992e+04 -1.25590e+05 3.16015e+04 -9.39886e+04 Temperature Pressure (bar) Constr. rmsd 3.02283e+02 3.23964e+01 1.98962e-04 DD step 17808999 load imb.: force 19.3% Step Time Lambda 17809000 356180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11636e+03 1.22608e+04 2.31215e+01 6.45492e+01 -9.15140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47511e+04 -1.53227e+04 -1.26123e+05 3.17850e+04 -9.43379e+04 Temperature Pressure (bar) Constr. rmsd 3.04039e+02 -5.14632e+01 1.98683e-04 DD step 17809499 load imb.: force 20.3% Step Time Lambda 17809500 356190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16298e+03 1.21895e+04 3.49916e+01 4.67505e+01 -9.11579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48453e+04 -1.51773e+04 -1.25746e+05 3.19270e+04 -9.38193e+04 Temperature Pressure (bar) Constr. rmsd 3.05397e+02 5.18633e+01 2.01553e-04 DD step 17809999 load imb.: force 21.7% Step Time Lambda 17810000 356200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13241e+03 1.23233e+04 3.34002e+01 5.61869e+01 -9.10721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49011e+04 -1.52930e+04 -1.25721e+05 3.13896e+04 -9.43313e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 -5.69540e+01 2.13152e-04 DD step 17810499 load imb.: force 18.7% Step Time Lambda 17810500 356210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13738e+03 1.21238e+04 2.27713e+01 6.14592e+01 -9.07975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47800e+04 -1.53312e+04 -1.25563e+05 3.12509e+04 -9.43123e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 -3.97734e+01 2.05981e-04 DD step 17810999 load imb.: force 17.3% Step Time Lambda 17811000 356220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03474e+03 1.22323e+04 2.15989e+01 6.79496e+01 -9.11903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49775e+04 -1.53357e+04 -1.26147e+05 3.11399e+04 -9.50070e+04 Temperature Pressure (bar) Constr. rmsd 2.97868e+02 -1.93953e+01 1.93172e-04 DD step 17811499 load imb.: force 22.6% Step Time Lambda 17811500 356230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27092e+03 1.20512e+04 2.47198e+01 8.73228e+01 -9.14481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43514e+04 -1.51500e+04 -1.25515e+05 3.15508e+04 -9.39646e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 1.30383e+01 1.98589e-04 DD step 17811999 load imb.: force 20.6% Step Time Lambda 17812000 356240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80655e+03 1.21869e+04 2.79601e+01 6.99006e+01 -9.10914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46934e+04 -1.51062e+04 -1.25800e+05 3.12556e+04 -9.45441e+04 Temperature Pressure (bar) Constr. rmsd 2.98975e+02 -7.77125e+01 1.95638e-04 DD step 17812499 load imb.: force 20.1% Step Time Lambda 17812500 356250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15956e+03 1.22244e+04 2.49684e+01 5.42200e+01 -9.08330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50560e+04 -1.52664e+04 -1.25692e+05 3.08574e+04 -9.48348e+04 Temperature Pressure (bar) Constr. rmsd 2.95166e+02 1.39984e+02 1.89042e-04 DD step 17812999 load imb.: force 20.2% Step Time Lambda 17813000 356260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96422e+03 1.22210e+04 3.60288e+01 6.40463e+01 -9.10357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52426e+04 -1.53110e+04 -1.26304e+05 3.17035e+04 -9.46005e+04 Temperature Pressure (bar) Constr. rmsd 3.03260e+02 5.91576e+01 2.01752e-04 DD step 17813499 load imb.: force 19.9% Step Time Lambda 17813500 356270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02441e+03 1.22943e+04 3.80276e+01 5.70972e+01 -9.18028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47212e+04 -1.53662e+04 -1.26476e+05 3.11500e+04 -9.53262e+04 Temperature Pressure (bar) Constr. rmsd 2.97965e+02 -1.91235e+01 2.02067e-04 DD step 17813999 load imb.: force 17.8% Step Time Lambda 17814000 356280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19517e+03 1.21782e+04 3.03875e+01 6.49066e+01 -9.12554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45780e+04 -1.51485e+04 -1.25513e+05 3.16034e+04 -9.39099e+04 Temperature Pressure (bar) Constr. rmsd 3.02302e+02 5.73684e+01 1.94228e-04 DD step 17814499 load imb.: force 19.0% Step Time Lambda 17814500 356290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10018e+03 1.22411e+04 3.86317e+01 5.15947e+01 -9.13409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46319e+04 -1.51342e+04 -1.25675e+05 3.11419e+04 -9.45335e+04 Temperature Pressure (bar) Constr. rmsd 2.97887e+02 -1.30002e+00 1.96969e-04 DD step 17814999 load imb.: force 18.9% Step Time Lambda 17815000 356300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94969e+03 1.22805e+04 4.02631e+01 5.39590e+01 -9.10508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47211e+04 -1.52090e+04 -1.25656e+05 3.12650e+04 -9.43915e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 3.02943e+01 1.92449e-04 DD step 17815499 load imb.: force 19.4% Step Time Lambda 17815500 356310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11587e+03 1.21019e+04 5.55028e+01 7.49634e+01 -9.11211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44974e+04 -1.52224e+04 -1.25493e+05 3.12630e+04 -9.42297e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 2.83375e+01 1.84745e-04 DD step 17815999 load imb.: force 18.7% Step Time Lambda 17816000 356320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00787e+03 1.23597e+04 4.71234e+01 6.72596e+01 -9.09476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49824e+04 -1.53408e+04 -1.25789e+05 3.07255e+04 -9.50634e+04 Temperature Pressure (bar) Constr. rmsd 2.93905e+02 3.07443e+01 1.88631e-04 DD step 17816499 load imb.: force 19.2% Step Time Lambda 17816500 356330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85453e+03 1.23479e+04 3.24848e+01 8.53823e+01 -9.13909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45357e+04 -1.52002e+04 -1.25807e+05 3.12870e+04 -9.45195e+04 Temperature Pressure (bar) Constr. rmsd 2.99276e+02 -3.05987e+01 1.92324e-04 DD step 17816999 load imb.: force 21.1% Step Time Lambda 17817000 356340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04920e+03 1.22732e+04 5.02342e+01 5.89497e+01 -9.12188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48265e+04 -1.51778e+04 -1.25792e+05 3.10582e+04 -9.47333e+04 Temperature Pressure (bar) Constr. rmsd 2.97087e+02 -5.17475e+01 1.93000e-04 DD step 17817499 load imb.: force 19.9% Step Time Lambda 17817500 356350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01732e+03 1.22635e+04 3.13001e+01 6.31155e+01 -9.13670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50491e+04 -1.51053e+04 -1.26146e+05 3.13970e+04 -9.47492e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 1.01782e+02 1.91175e-04 DD step 17817999 load imb.: force 20.2% Step Time Lambda 17818000 356360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07428e+03 1.23070e+04 4.05077e+01 6.61156e+01 -9.08316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51789e+04 -1.53512e+04 -1.25874e+05 3.13276e+04 -9.45462e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 -3.24318e+01 2.00019e-04 DD step 17818499 load imb.: force 19.3% Step Time Lambda 17818500 356370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23916e+03 1.21728e+04 4.61756e+01 6.30540e+01 -9.11324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51189e+04 -1.53762e+04 -1.26106e+05 3.12780e+04 -9.48284e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 -5.88824e+01 1.96673e-04 DD step 17818999 load imb.: force 23.0% Step Time Lambda 17819000 356380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06646e+03 1.22659e+04 3.34468e+01 4.46644e+01 -9.10213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45764e+04 -1.52314e+04 -1.25419e+05 3.12097e+04 -9.42089e+04 Temperature Pressure (bar) Constr. rmsd 2.98536e+02 6.36852e+01 1.97813e-04 DD step 17819499 load imb.: force 17.2% Step Time Lambda 17819500 356390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99890e+03 1.21249e+04 1.59107e+01 6.59125e+01 -9.13738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45009e+04 -1.51918e+04 -1.25861e+05 3.13349e+04 -9.45260e+04 Temperature Pressure (bar) Constr. rmsd 2.99734e+02 2.36989e+01 1.91546e-04 DD step 17819999 load imb.: force 22.0% Step Time Lambda 17820000 356400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05195e+03 1.22366e+04 4.32536e+01 6.00241e+01 -9.16709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45612e+04 -1.52204e+04 -1.26061e+05 3.15416e+04 -9.45191e+04 Temperature Pressure (bar) Constr. rmsd 3.01710e+02 -6.80086e+01 2.01997e-04 DD step 17820499 load imb.: force 19.5% Step Time Lambda 17820500 356410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01610e+03 1.22253e+04 3.36077e+01 6.14901e+01 -9.15948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47111e+04 -1.52721e+04 -1.26242e+05 3.18774e+04 -9.43641e+04 Temperature Pressure (bar) Constr. rmsd 3.04923e+02 5.39072e+01 2.01498e-04 DD step 17820999 load imb.: force 18.4% Step Time Lambda 17821000 356420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12362e+03 1.22415e+04 3.07857e+01 8.42991e+01 -9.07741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50299e+04 -1.52557e+04 -1.25579e+05 3.12217e+04 -9.43578e+04 Temperature Pressure (bar) Constr. rmsd 2.98651e+02 9.71492e+01 2.02420e-04 DD step 17821499 load imb.: force 17.6% Step Time Lambda 17821500 356430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15684e+03 1.22432e+04 3.46558e+01 6.40990e+01 -9.16114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50084e+04 -1.52598e+04 -1.26381e+05 3.14761e+04 -9.49048e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 -6.44933e+01 1.94987e-04 DD step 17821999 load imb.: force 18.8% Step Time Lambda 17822000 356440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11335e+03 1.23667e+04 3.72049e+01 6.77250e+01 -9.12488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47086e+04 -1.53179e+04 -1.25690e+05 3.07781e+04 -9.49122e+04 Temperature Pressure (bar) Constr. rmsd 2.94408e+02 -4.90185e+01 1.93349e-04 DD step 17822499 load imb.: force 17.3% Step Time Lambda 17822500 356450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10305e+03 1.21880e+04 3.30363e+01 5.31041e+01 -9.14238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39688e+04 -1.51157e+04 -1.25131e+05 3.08017e+04 -9.43293e+04 Temperature Pressure (bar) Constr. rmsd 2.94633e+02 -2.71890e+01 2.02298e-04 DD step 17822999 load imb.: force 18.3% Step Time Lambda 17823000 356460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08532e+03 1.21614e+04 3.21883e+01 5.92478e+01 -9.08605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48046e+04 -1.52755e+04 -1.25602e+05 3.17051e+04 -9.38974e+04 Temperature Pressure (bar) Constr. rmsd 3.03274e+02 3.75078e+01 1.98654e-04 DD step 17823499 load imb.: force 19.3% Step Time Lambda 17823500 356470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12770e+03 1.23262e+04 2.98933e+01 7.74789e+01 -9.12834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49885e+04 -1.51925e+04 -1.25903e+05 3.11211e+04 -9.47820e+04 Temperature Pressure (bar) Constr. rmsd 2.97689e+02 1.71254e+01 1.90516e-04 DD step 17823999 load imb.: force 18.7% Step Time Lambda 17824000 356480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87738e+03 1.22161e+04 3.23988e+01 9.71384e+01 -9.08171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47837e+04 -1.50056e+04 -1.25383e+05 3.13032e+04 -9.40802e+04 Temperature Pressure (bar) Constr. rmsd 2.99431e+02 -1.65348e+01 1.91891e-04 DD step 17824499 load imb.: force 16.8% Step Time Lambda 17824500 356490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96285e+03 1.23252e+04 2.11862e+01 5.20942e+01 -9.10545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50724e+04 -1.52191e+04 -1.25985e+05 3.15516e+04 -9.44330e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 -4.35535e+01 2.04439e-04 DD step 17824999 load imb.: force 22.2% Step Time Lambda 17825000 356500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06032e+03 1.23099e+04 1.72420e+01 7.66566e+01 -9.07717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53123e+04 -1.53361e+04 -1.25956e+05 3.18181e+04 -9.41378e+04 Temperature Pressure (bar) Constr. rmsd 3.04356e+02 6.52521e+01 2.00599e-04 DD step 17825499 load imb.: force 18.5% Step Time Lambda 17825500 356510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96130e+03 1.23161e+04 2.02076e+01 8.94562e+01 -9.12831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48752e+04 -1.52580e+04 -1.26029e+05 3.12646e+04 -9.47646e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 -1.45409e+01 2.14747e-04 DD step 17825999 load imb.: force 20.3% Step Time Lambda 17826000 356520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17517e+03 1.23852e+04 3.40136e+01 6.22776e+01 -9.15419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50702e+04 -1.53608e+04 -1.26316e+05 3.12401e+04 -9.50763e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 -8.32545e+01 1.97721e-04 DD step 17826499 load imb.: force 19.1% Step Time Lambda 17826500 356530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02551e+03 1.21665e+04 2.63718e+01 5.75497e+01 -9.13199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45764e+04 -1.52367e+04 -1.25857e+05 3.11921e+04 -9.46650e+04 Temperature Pressure (bar) Constr. rmsd 2.98367e+02 -5.21104e+00 2.01563e-04 DD step 17826999 load imb.: force 18.9% Step Time Lambda 17827000 356540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22495e+03 1.24477e+04 3.07985e+01 7.26010e+01 -9.09278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49956e+04 -1.53950e+04 -1.25542e+05 3.13029e+04 -9.42395e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 1.54180e+01 1.95079e-04 DD step 17827499 load imb.: force 16.6% Step Time Lambda 17827500 356550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29728e+03 1.23779e+04 2.31983e+01 4.61730e+01 -9.14182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50407e+04 -1.52291e+04 -1.25943e+05 3.11311e+04 -9.48123e+04 Temperature Pressure (bar) Constr. rmsd 2.97784e+02 6.13579e+00 1.91328e-04 DD step 17827999 load imb.: force 20.1% Step Time Lambda 17828000 356560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24439e+03 1.22633e+04 3.67605e+01 7.27431e+01 -9.13052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49612e+04 -1.53831e+04 -1.26032e+05 3.12606e+04 -9.47717e+04 Temperature Pressure (bar) Constr. rmsd 2.99022e+02 3.13126e+01 1.87529e-04 DD step 17828499 load imb.: force 17.4% Step Time Lambda 17828500 356570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14366e+03 1.23340e+04 2.05125e+01 6.85438e+01 -9.10466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52675e+04 -1.53432e+04 -1.26091e+05 3.14467e+04 -9.46439e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 7.58813e+01 2.00330e-04 DD step 17828999 load imb.: force 20.5% Step Time Lambda 17829000 356580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11564e+03 1.20017e+04 1.83971e+01 5.68043e+01 -9.09749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46996e+04 -1.52344e+04 -1.25716e+05 3.15267e+04 -9.41897e+04 Temperature Pressure (bar) Constr. rmsd 3.01568e+02 -3.88964e+00 1.91835e-04 DD step 17829499 load imb.: force 19.7% Step Time Lambda 17829500 356590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13813e+03 1.20688e+04 2.09765e+01 6.44302e+01 -9.09327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46201e+04 -1.51747e+04 -1.25435e+05 3.13489e+04 -9.40862e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 9.97234e+00 1.90913e-04 DD step 17829999 load imb.: force 24.1% Step Time Lambda 17830000 356600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08607e+03 1.24544e+04 2.88850e+01 5.34035e+01 -9.03959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53579e+04 -1.53142e+04 -1.25445e+05 3.16188e+04 -9.38264e+04 Temperature Pressure (bar) Constr. rmsd 3.02449e+02 -1.44203e+01 1.99351e-04 DD step 17830499 load imb.: force 15.8% Step Time Lambda 17830500 356610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26958e+03 1.21538e+04 2.99430e+01 7.47694e+01 -9.16058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39744e+04 -1.53456e+04 -1.25398e+05 3.14618e+04 -9.39360e+04 Temperature Pressure (bar) Constr. rmsd 3.00947e+02 -9.15674e+01 1.97213e-04 DD step 17830999 load imb.: force 23.2% Step Time Lambda 17831000 356620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02840e+03 1.21492e+04 2.13085e+01 6.95725e+01 -9.15755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.51829e+04 -1.26213e+05 3.13718e+04 -9.48411e+04 Temperature Pressure (bar) Constr. rmsd 3.00087e+02 -1.75167e+01 2.01623e-04 DD step 17831499 load imb.: force 20.4% Step Time Lambda 17831500 356630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13274e+03 1.21380e+04 3.45274e+01 5.89160e+01 -9.09674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51051e+04 -1.53361e+04 -1.26044e+05 3.11323e+04 -9.49121e+04 Temperature Pressure (bar) Constr. rmsd 2.97795e+02 -9.80421e+00 1.88031e-04 DD step 17831999 load imb.: force 22.8% Step Time Lambda 17832000 356640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98409e+03 1.20482e+04 3.26632e+01 5.55999e+01 -9.06968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41153e+04 -1.51351e+04 -1.24827e+05 3.12059e+04 -9.36207e+04 Temperature Pressure (bar) Constr. rmsd 2.98500e+02 -7.20654e+01 1.96460e-04 DD step 17832499 load imb.: force 18.9% Step Time Lambda 17832500 356650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01390e+03 1.23025e+04 2.21608e+01 8.03617e+01 -9.13631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45710e+04 -1.52180e+04 -1.25733e+05 3.17064e+04 -9.40267e+04 Temperature Pressure (bar) Constr. rmsd 3.03287e+02 -4.62873e+01 1.96743e-04 DD step 17832999 load imb.: force 19.0% Step Time Lambda 17833000 356660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94561e+03 1.21351e+04 2.93703e+01 5.65192e+01 -9.09983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48743e+04 -1.53159e+04 -1.26022e+05 3.17151e+04 -9.43068e+04 Temperature Pressure (bar) Constr. rmsd 3.03370e+02 -2.93248e+01 2.03718e-04 DD step 17833499 load imb.: force 17.8% Step Time Lambda 17833500 356670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19464e+03 1.22141e+04 2.76462e+01 6.50208e+01 -9.15422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51311e+04 -1.52686e+04 -1.26440e+05 3.16263e+04 -9.48142e+04 Temperature Pressure (bar) Constr. rmsd 3.02521e+02 5.60049e+01 2.00448e-04 DD step 17833999 load imb.: force 18.0% Step Time Lambda 17834000 356680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11727e+03 1.22141e+04 1.87634e+01 6.87910e+01 -9.09815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51300e+04 -1.52618e+04 -1.25954e+05 3.15597e+04 -9.43948e+04 Temperature Pressure (bar) Constr. rmsd 3.01884e+02 2.03307e+01 2.02088e-04 DD step 17834499 load imb.: force 18.3% Step Time Lambda 17834500 356690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21358e+03 1.21882e+04 2.65661e+01 6.45319e+01 -9.12961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49116e+04 -1.52944e+04 -1.26009e+05 3.15902e+04 -9.44190e+04 Temperature Pressure (bar) Constr. rmsd 3.02176e+02 7.34915e+01 2.11023e-04 DD step 17834999 load imb.: force 19.4% Step Time Lambda 17835000 356700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00216e+03 1.22107e+04 3.06421e+01 6.44933e+01 -9.07845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47827e+04 -1.52960e+04 -1.25555e+05 3.20924e+04 -9.34628e+04 Temperature Pressure (bar) Constr. rmsd 3.06979e+02 1.24894e-02 2.11454e-04 DD step 17835499 load imb.: force 19.3% Step Time Lambda 17835500 356710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92855e+03 1.21939e+04 4.02037e+01 5.45643e+01 -9.07635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50437e+04 -1.53058e+04 -1.25896e+05 3.13326e+04 -9.45631e+04 Temperature Pressure (bar) Constr. rmsd 2.99711e+02 -5.30124e+00 1.90817e-04 DD step 17835999 load imb.: force 17.8% Step Time Lambda 17836000 356720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17008e+03 1.22094e+04 2.68475e+01 7.52653e+01 -9.15258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51206e+04 -1.53844e+04 -1.26549e+05 3.09422e+04 -9.56070e+04 Temperature Pressure (bar) Constr. rmsd 2.95977e+02 -9.15855e+00 1.93843e-04 DD step 17836499 load imb.: force 20.0% Step Time Lambda 17836500 356730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09807e+03 1.23302e+04 3.27979e+01 6.02801e+01 -9.15639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55293e+04 -1.53564e+04 -1.26928e+05 3.08294e+04 -9.60989e+04 Temperature Pressure (bar) Constr. rmsd 2.94898e+02 3.62225e+01 1.93091e-04 DD step 17836999 load imb.: force 18.9% Step Time Lambda 17837000 356740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29346e+03 1.21713e+04 3.50373e+01 9.09108e+01 -9.17722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44003e+04 -1.52517e+04 -1.25833e+05 3.13433e+04 -9.44902e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -8.68506e+01 1.94815e-04 DD step 17837499 load imb.: force 17.4% Step Time Lambda 17837500 356750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20645e+03 1.21384e+04 2.23346e+01 5.27203e+01 -9.15335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43299e+04 -1.52760e+04 -1.25719e+05 3.16610e+04 -9.40584e+04 Temperature Pressure (bar) Constr. rmsd 3.02853e+02 2.59244e+01 2.01770e-04 DD step 17837999 load imb.: force 18.6% Step Time Lambda 17838000 356760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12011e+03 1.21182e+04 2.49980e+01 6.68952e+01 -9.16106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47053e+04 -1.52081e+04 -1.26194e+05 3.11200e+04 -9.50738e+04 Temperature Pressure (bar) Constr. rmsd 2.97678e+02 5.57876e+01 2.00578e-04 DD step 17838499 load imb.: force 18.3% Step Time Lambda 17838500 356770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00000e+03 1.21466e+04 3.41301e+01 6.41504e+01 -9.06128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49839e+04 -1.52198e+04 -1.25572e+05 3.12212e+04 -9.43505e+04 Temperature Pressure (bar) Constr. rmsd 2.98646e+02 -9.01270e+00 1.94110e-04 DD step 17838999 load imb.: force 19.2% Step Time Lambda 17839000 356780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10634e+03 1.23921e+04 2.89065e+01 6.57944e+01 -9.09995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53391e+04 -1.54740e+04 -1.26219e+05 3.16370e+04 -9.45824e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 -6.93910e+00 1.83461e-04 DD step 17839499 load imb.: force 22.4% Step Time Lambda 17839500 356790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14105e+03 1.22168e+04 3.29811e+01 5.11737e+01 -9.12562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45115e+04 -1.53604e+04 -1.25686e+05 3.12319e+04 -9.44542e+04 Temperature Pressure (bar) Constr. rmsd 2.98748e+02 4.63096e+01 1.99406e-04 DD step 17839999 load imb.: force 21.4% Step Time Lambda 17840000 356800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06313e+03 1.22494e+04 2.41295e+01 6.62357e+01 -9.13453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47318e+04 -1.52322e+04 -1.25906e+05 3.14325e+04 -9.44737e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 -4.70533e+01 1.92771e-04 DD step 17840499 load imb.: force 17.8% Step Time Lambda 17840500 356810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09581e+03 1.23754e+04 2.24278e+01 7.56953e+01 -9.06687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48098e+04 -1.52285e+04 -1.25138e+05 3.12088e+04 -9.39288e+04 Temperature Pressure (bar) Constr. rmsd 2.98528e+02 3.63019e+01 2.07323e-04 DD step 17840999 load imb.: force 20.5% Step Time Lambda 17841000 356820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23430e+03 1.23146e+04 2.22460e+01 8.47929e+01 -9.10233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40103e+04 -1.52467e+04 -1.24624e+05 3.10293e+04 -9.35951e+04 Temperature Pressure (bar) Constr. rmsd 2.96811e+02 7.43345e+00 2.02903e-04 DD step 17841499 load imb.: force 21.6% Step Time Lambda 17841500 356830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02762e+03 1.20596e+04 2.47804e+01 7.18975e+01 -9.08240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48156e+04 -1.52078e+04 -1.25664e+05 3.10461e+04 -9.46174e+04 Temperature Pressure (bar) Constr. rmsd 2.96971e+02 -1.69054e+01 1.88480e-04 DD step 17841999 load imb.: force 18.3% Step Time Lambda 17842000 356840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03003e+03 1.23522e+04 3.76171e+01 7.05724e+01 -9.09634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50233e+04 -1.52465e+04 -1.25743e+05 3.16397e+04 -9.41031e+04 Temperature Pressure (bar) Constr. rmsd 3.02649e+02 -6.83319e+01 1.89187e-04 DD step 17842499 load imb.: force 17.6% Step Time Lambda 17842500 356850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01334e+03 1.22545e+04 3.58112e+01 6.21004e+01 -9.09683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46790e+04 -1.50555e+04 -1.25337e+05 3.15255e+04 -9.38116e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 7.84363e+01 2.05886e-04 DD step 17842999 load imb.: force 21.1% Step Time Lambda 17843000 356860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14419e+03 1.23277e+04 3.06936e+01 6.00620e+01 -9.14110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40568e+04 -1.53293e+04 -1.25235e+05 3.13356e+04 -9.38990e+04 Temperature Pressure (bar) Constr. rmsd 2.99740e+02 6.87622e+00 2.08753e-04 DD step 17843499 load imb.: force 24.3% Step Time Lambda 17843500 356870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97861e+03 1.22898e+04 3.20770e+01 5.96710e+01 -9.14518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48948e+04 -1.51331e+04 -1.26120e+05 3.16826e+04 -9.44369e+04 Temperature Pressure (bar) Constr. rmsd 3.03060e+02 -1.14662e+01 1.98444e-04 DD step 17843999 load imb.: force 21.6% Step Time Lambda 17844000 356880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13883e+03 1.24256e+04 2.60719e+01 4.56319e+01 -9.10338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57408e+04 -1.55809e+04 -1.26719e+05 3.14381e+04 -9.52812e+04 Temperature Pressure (bar) Constr. rmsd 3.00721e+02 7.74614e+01 1.89937e-04 DD step 17844499 load imb.: force 20.9% Step Time Lambda 17844500 356890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09867e+03 1.20656e+04 3.02622e+01 4.24061e+01 -9.10866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44501e+04 -1.50981e+04 -1.25398e+05 3.14060e+04 -9.39918e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 1.08578e+02 1.88361e-04 DD step 17844999 load imb.: force 21.6% Step Time Lambda 17845000 356900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20167e+03 1.21882e+04 1.94324e+01 7.07239e+01 -9.08720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47256e+04 -1.52115e+04 -1.25329e+05 3.15223e+04 -9.38068e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 5.15121e+01 1.90633e-04 DD step 17845499 load imb.: force 22.5% Step Time Lambda 17845500 356910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10029e+03 1.22139e+04 2.48551e+01 7.36708e+01 -9.07181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44853e+04 -1.53788e+04 -1.25169e+05 3.12361e+04 -9.39333e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 -1.24659e+02 1.92811e-04 DD step 17845999 load imb.: force 18.8% Step Time Lambda 17846000 356920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08108e+03 1.23803e+04 2.36986e+01 5.51351e+01 -9.07577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52046e+04 -1.53235e+04 -1.25746e+05 3.13034e+04 -9.44422e+04 Temperature Pressure (bar) Constr. rmsd 2.99433e+02 -4.95001e+00 2.00911e-04 DD step 17846499 load imb.: force 19.5% Step Time Lambda 17846500 356930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22870e+03 1.20945e+04 2.71713e+01 8.16234e+01 -9.09720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43200e+04 -1.51212e+04 -1.24981e+05 3.15962e+04 -9.33850e+04 Temperature Pressure (bar) Constr. rmsd 3.02233e+02 1.39551e+02 2.01478e-04 DD step 17846999 load imb.: force 21.8% Step Time Lambda 17847000 356940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33265e+03 1.23085e+04 2.92824e+01 5.85200e+01 -9.11611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47287e+04 -1.52982e+04 -1.25459e+05 3.11907e+04 -9.42684e+04 Temperature Pressure (bar) Constr. rmsd 2.98354e+02 2.43435e+01 2.00516e-04 DD step 17847499 load imb.: force 19.6% Step Time Lambda 17847500 356950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91498e+03 1.24718e+04 2.88420e+01 7.46340e+01 -9.09153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54125e+04 -1.52582e+04 -1.26096e+05 3.16356e+04 -9.44601e+04 Temperature Pressure (bar) Constr. rmsd 3.02610e+02 1.78191e+01 2.07264e-04 DD step 17847999 load imb.: force 18.7% Step Time Lambda 17848000 356960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92983e+03 1.20721e+04 5.11634e+01 6.39763e+01 -9.12016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44282e+04 -1.50504e+04 -1.25563e+05 3.16612e+04 -9.39019e+04 Temperature Pressure (bar) Constr. rmsd 3.02855e+02 1.87543e+01 1.97946e-04 DD step 17848499 load imb.: force 17.9% Step Time Lambda 17848500 356970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20100e+03 1.22886e+04 4.84198e+01 6.29451e+01 -9.13988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45501e+04 -1.52869e+04 -1.25635e+05 3.14279e+04 -9.42069e+04 Temperature Pressure (bar) Constr. rmsd 3.00624e+02 2.14818e+00 1.99563e-04 DD step 17848999 load imb.: force 20.8% Step Time Lambda 17849000 356980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00465e+03 1.22307e+04 2.40265e+01 5.66676e+01 -9.09180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49509e+04 -1.52877e+04 -1.25841e+05 3.11346e+04 -9.47060e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 2.38200e+01 1.82774e-04 DD step 17849499 load imb.: force 22.0% Step Time Lambda 17849500 356990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02774e+03 1.22915e+04 3.49497e+01 6.10996e+01 -9.12407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49499e+04 -1.53421e+04 -1.26117e+05 3.13422e+04 -9.47752e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 -6.34589e+01 2.06845e-04 DD step 17849999 load imb.: force 24.1% Step Time Lambda 17850000 357000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10416e+03 1.22022e+04 3.26792e+01 7.03593e+01 -9.12266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54066e+04 -1.53854e+04 -1.26609e+05 3.11923e+04 -9.54169e+04 Temperature Pressure (bar) Constr. rmsd 2.98370e+02 1.68287e+01 1.97133e-04 DD step 17850499 load imb.: force 20.3% Step Time Lambda 17850500 357010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10316e+03 1.23466e+04 4.81155e+01 6.39295e+01 -9.13565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48965e+04 -1.54343e+04 -1.26125e+05 3.12145e+04 -9.49109e+04 Temperature Pressure (bar) Constr. rmsd 2.98582e+02 -4.77733e+01 1.86573e-04 DD step 17850999 load imb.: force 17.7% Step Time Lambda 17851000 357020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23108e+03 1.23856e+04 3.03336e+01 6.52559e+01 -9.13956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50651e+04 -1.54118e+04 -1.26160e+05 3.12703e+04 -9.48900e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 5.43510e+01 1.91108e-04 DD step 17851499 load imb.: force 17.8% Step Time Lambda 17851500 357030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05162e+03 1.22020e+04 3.59026e+01 5.44456e+01 -9.05628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53309e+04 -1.52607e+04 -1.25810e+05 3.14483e+04 -9.43622e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 2.27319e+01 1.87647e-04 DD step 17851999 load imb.: force 18.9% Step Time Lambda 17852000 357040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93391e+03 1.22433e+04 1.99000e+01 4.82843e+01 -9.14795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45446e+04 -1.51161e+04 -1.25895e+05 3.13175e+04 -9.45774e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 -4.12168e+01 1.97880e-04 DD step 17852499 load imb.: force 19.9% Step Time Lambda 17852500 357050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93313e+03 1.21417e+04 2.54642e+01 6.06837e+01 -9.08234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42237e+04 -1.51714e+04 -1.25057e+05 3.15585e+04 -9.34989e+04 Temperature Pressure (bar) Constr. rmsd 3.01872e+02 7.16119e+01 2.00201e-04 DD step 17852999 load imb.: force 18.3% Step Time Lambda 17853000 357060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30070e+03 1.22293e+04 2.39468e+01 3.98339e+01 -9.09840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43142e+04 -1.52831e+04 -1.24987e+05 3.15478e+04 -9.34397e+04 Temperature Pressure (bar) Constr. rmsd 3.01770e+02 5.59370e+00 1.97992e-04 DD step 17853499 load imb.: force 17.9% Step Time Lambda 17853500 357070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87637e+03 1.20394e+04 3.69512e+01 7.05190e+01 -9.09190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40360e+04 -1.49998e+04 -1.24932e+05 3.13974e+04 -9.35343e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 1.25066e+02 1.92708e-04 DD step 17853999 load imb.: force 19.7% Step Time Lambda 17854000 357080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89508e+03 1.23243e+04 5.57343e+01 5.28545e+01 -9.05052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55379e+04 -1.52942e+04 -1.26009e+05 3.14356e+04 -9.45736e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 -8.92164e+01 2.06318e-04 DD step 17854499 load imb.: force 19.4% Step Time Lambda 17854500 357090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15639e+03 1.22850e+04 3.18575e+01 5.17835e+01 -9.07126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56239e+04 -1.53732e+04 -1.26185e+05 3.14696e+04 -9.47150e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 1.17836e+02 1.92688e-04 DD step 17854999 load imb.: force 21.5% Step Time Lambda 17855000 357100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94079e+03 1.20472e+04 3.47794e+01 5.89572e+01 -9.12293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45337e+04 -1.52120e+04 -1.25893e+05 3.12326e+04 -9.46607e+04 Temperature Pressure (bar) Constr. rmsd 2.98755e+02 -3.28877e+01 2.09941e-04 DD step 17855499 load imb.: force 19.0% Step Time Lambda 17855500 357110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93748e+03 1.22297e+04 4.14563e+01 4.25757e+01 -9.12367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49645e+04 -1.52794e+04 -1.26229e+05 3.12630e+04 -9.49664e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 3.50256e+00 1.80285e-04 DD step 17855999 load imb.: force 21.0% Step Time Lambda 17856000 357120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22272e+03 1.22051e+04 3.01885e+01 5.43755e+01 -9.15590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42961e+04 -1.52567e+04 -1.25599e+05 3.13157e+04 -9.42837e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 -4.58747e+01 1.89058e-04 DD step 17856499 load imb.: force 17.1% Step Time Lambda 17856500 357130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17245e+03 1.23598e+04 3.83588e+01 7.22099e+01 -9.15099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47238e+04 -1.52165e+04 -1.25807e+05 3.13352e+04 -9.44721e+04 Temperature Pressure (bar) Constr. rmsd 2.99737e+02 -3.74153e+01 2.04270e-04 DD step 17856999 load imb.: force 20.5% Step Time Lambda 17857000 357140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02756e+03 1.21079e+04 4.22521e+01 5.50695e+01 -9.11824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42676e+04 -1.52091e+04 -1.25426e+05 3.15071e+04 -9.39192e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 -2.22053e+01 1.94342e-04 DD step 17857499 load imb.: force 19.6% Step Time Lambda 17857500 357150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10231e+03 1.20209e+04 3.53134e+01 6.76522e+01 -9.11787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45933e+04 -1.51831e+04 -1.25729e+05 3.12591e+04 -9.44698e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 -1.94868e+01 2.02104e-04 DD step 17857999 load imb.: force 21.4% Step Time Lambda 17858000 357160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00544e+03 1.21498e+04 4.33038e+01 5.82083e+01 -9.17741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46428e+04 -1.52261e+04 -1.26386e+05 3.12733e+04 -9.51129e+04 Temperature Pressure (bar) Constr. rmsd 2.99145e+02 -2.52570e+01 1.95703e-04 DD step 17858499 load imb.: force 21.5% Step Time Lambda 17858500 357170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07223e+03 1.23103e+04 2.94287e+01 6.34098e+01 -9.04942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51472e+04 -1.53165e+04 -1.25483e+05 3.12090e+04 -9.42735e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 -3.97855e+01 1.90787e-04 DD step 17858999 load imb.: force 16.8% Step Time Lambda 17859000 357180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31914e+03 1.24418e+04 3.27132e+01 5.66505e+01 -9.13342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47577e+04 -1.53531e+04 -1.25595e+05 3.15059e+04 -9.40889e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 -1.74027e+01 1.99163e-04 DD step 17859499 load imb.: force 22.4% Step Time Lambda 17859500 357190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06330e+03 1.22827e+04 3.71155e+01 6.92815e+01 -9.15583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50853e+04 -1.52203e+04 -1.26412e+05 3.14592e+04 -9.49524e+04 Temperature Pressure (bar) Constr. rmsd 3.00922e+02 -5.88104e+01 1.92895e-04 DD step 17859999 load imb.: force 19.8% Step Time Lambda 17860000 357200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01332e+03 1.22947e+04 3.15301e+01 6.84939e+01 -9.14721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46908e+04 -1.52274e+04 -1.25982e+05 3.15941e+04 -9.43882e+04 Temperature Pressure (bar) Constr. rmsd 3.02213e+02 -7.99474e+00 1.93523e-04 DD step 17860499 load imb.: force 21.5% Step Time Lambda 17860500 357210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00508e+03 1.22457e+04 3.02074e+01 5.08800e+01 -9.14223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48435e+04 -1.51719e+04 -1.26106e+05 3.09407e+04 -9.51653e+04 Temperature Pressure (bar) Constr. rmsd 2.95963e+02 -4.57736e+01 1.91583e-04 DD step 17860999 load imb.: force 17.3% Step Time Lambda 17861000 357220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10549e+03 1.24099e+04 3.47756e+01 8.01486e+01 -9.08423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50681e+04 -1.54048e+04 -1.25685e+05 3.10661e+04 -9.46188e+04 Temperature Pressure (bar) Constr. rmsd 2.97162e+02 -8.03061e+01 1.91515e-04 DD step 17861499 load imb.: force 19.5% Step Time Lambda 17861500 357230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02884e+03 1.22434e+04 3.24185e+01 5.07054e+01 -9.14336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38970e+04 -1.51278e+04 -1.25103e+05 3.16603e+04 -9.34428e+04 Temperature Pressure (bar) Constr. rmsd 3.02846e+02 -1.43898e+01 2.02858e-04 DD step 17861999 load imb.: force 17.6% Step Time Lambda 17862000 357240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26377e+03 1.24090e+04 3.62779e+01 8.10161e+01 -9.11239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50289e+04 -1.53515e+04 -1.25714e+05 3.19976e+04 -9.37166e+04 Temperature Pressure (bar) Constr. rmsd 3.06073e+02 1.22388e+01 2.03672e-04 DD step 17862499 load imb.: force 18.6% Step Time Lambda 17862500 357250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98847e+03 1.22538e+04 4.18083e+01 6.79965e+01 -9.12627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47507e+04 -1.52495e+04 -1.25911e+05 3.13488e+04 -9.45621e+04 Temperature Pressure (bar) Constr. rmsd 2.99866e+02 1.23371e+01 2.06469e-04 DD step 17862999 load imb.: force 20.0% Step Time Lambda 17863000 357260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03726e+03 1.23771e+04 3.89213e+01 4.95291e+01 -9.11833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49992e+04 -1.53903e+04 -1.26070e+05 3.14597e+04 -9.46104e+04 Temperature Pressure (bar) Constr. rmsd 3.00927e+02 -7.10887e+01 2.03120e-04 DD step 17863499 load imb.: force 16.9% Step Time Lambda 17863500 357270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94097e+03 1.21341e+04 3.12435e+01 5.73379e+01 -9.09688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50113e+04 -1.50976e+04 -1.25914e+05 3.11792e+04 -9.47348e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 7.80006e+01 1.94297e-04 DD step 17863999 load imb.: force 19.2% Step Time Lambda 17864000 357280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96832e+03 1.24131e+04 2.36556e+01 7.06158e+01 -9.09901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49702e+04 -1.51857e+04 -1.25670e+05 3.14885e+04 -9.41818e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 -4.89939e+01 1.96958e-04 DD step 17864499 load imb.: force 18.6% Step Time Lambda 17864500 357290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98893e+03 1.25205e+04 3.39093e+01 6.24840e+01 -9.11209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57014e+04 -1.54378e+04 -1.26654e+05 3.11646e+04 -9.54897e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 -2.20160e+01 2.00214e-04 DD step 17864999 load imb.: force 18.0% Step Time Lambda 17865000 357300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08421e+03 1.23076e+04 4.45855e+01 5.72728e+01 -9.18739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45823e+04 -1.53185e+04 -1.26281e+05 3.14520e+04 -9.48290e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 -1.24741e+02 1.90996e-04 DD step 17865499 load imb.: force 19.6% Step Time Lambda 17865500 357310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93739e+03 1.23373e+04 3.13083e+01 6.31683e+01 -9.11610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45372e+04 -1.52188e+04 -1.25548e+05 3.18290e+04 -9.37188e+04 Temperature Pressure (bar) Constr. rmsd 3.04460e+02 -8.56421e+01 1.88155e-04 DD step 17865999 load imb.: force 20.4% Step Time Lambda 17866000 357320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00658e+03 1.23620e+04 2.47903e+01 5.97821e+01 -9.08339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53842e+04 -1.53448e+04 -1.26110e+05 3.13579e+04 -9.47519e+04 Temperature Pressure (bar) Constr. rmsd 2.99953e+02 7.77961e+01 2.06277e-04 DD step 17866499 load imb.: force 23.0% Step Time Lambda 17866500 357330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88745e+03 1.22685e+04 2.87559e+01 5.02172e+01 -9.13058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.51690e+04 -1.25876e+05 3.12812e+04 -9.45943e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 3.30010e+01 2.04002e-04 DD step 17866999 load imb.: force 19.9% Step Time Lambda 17867000 357340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98548e+03 1.23177e+04 2.96267e+01 4.51037e+01 -9.08700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45943e+04 -1.53183e+04 -1.25405e+05 3.15938e+04 -9.38108e+04 Temperature Pressure (bar) Constr. rmsd 3.02210e+02 4.86894e+01 1.96967e-04 DD step 17867499 load imb.: force 19.1% Step Time Lambda 17867500 357350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98677e+03 1.21148e+04 3.69988e+01 4.05577e+01 -9.11736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40841e+04 -1.51200e+04 -1.25199e+05 3.10432e+04 -9.41554e+04 Temperature Pressure (bar) Constr. rmsd 2.96943e+02 -5.14534e+01 1.97913e-04 DD step 17867999 load imb.: force 21.5% Step Time Lambda 17868000 357360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27487e+03 1.22132e+04 3.11259e+01 6.64537e+01 -9.11441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49241e+04 -1.52693e+04 -1.25752e+05 3.19245e+04 -9.38273e+04 Temperature Pressure (bar) Constr. rmsd 3.05373e+02 3.32083e+01 1.90444e-04 DD step 17868499 load imb.: force 20.1% Step Time Lambda 17868500 357370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93340e+03 1.22024e+04 4.89494e+01 7.11138e+01 -9.10641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51111e+04 -1.53665e+04 -1.26286e+05 3.13599e+04 -9.49259e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 3.76854e+01 1.94318e-04 DD step 17868999 load imb.: force 19.1% Step Time Lambda 17869000 357380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96994e+03 1.20778e+04 3.18937e+01 6.87561e+01 -9.07513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44441e+04 -1.52016e+04 -1.25249e+05 3.16036e+04 -9.36449e+04 Temperature Pressure (bar) Constr. rmsd 3.02304e+02 7.62618e+01 2.07755e-04 DD step 17869499 load imb.: force 18.5% Step Time Lambda 17869500 357390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19669e+03 1.24690e+04 4.97896e+01 8.05423e+01 -9.09103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51562e+04 -1.54244e+04 -1.25695e+05 3.16171e+04 -9.40778e+04 Temperature Pressure (bar) Constr. rmsd 3.02433e+02 -3.98823e+01 1.96784e-04 DD step 17869999 load imb.: force 18.0% Step Time Lambda 17870000 357400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14944e+03 1.22522e+04 3.51501e+01 6.00265e+01 -9.13519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46097e+04 -1.51815e+04 -1.25646e+05 3.13977e+04 -9.42485e+04 Temperature Pressure (bar) Constr. rmsd 3.00334e+02 -1.18452e+01 1.97465e-04 DD step 17870499 load imb.: force 19.1% Step Time Lambda 17870500 357410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97894e+03 1.21036e+04 2.21420e+01 4.83589e+01 -9.07626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52665e+04 -1.52752e+04 -1.26151e+05 3.08358e+04 -9.53154e+04 Temperature Pressure (bar) Constr. rmsd 2.94960e+02 6.54245e+01 1.91575e-04 DD step 17870999 load imb.: force 20.6% Step Time Lambda 17871000 357420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07763e+03 1.21124e+04 3.47633e+01 4.57262e+01 -9.11494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50917e+04 -1.51550e+04 -1.26126e+05 3.09108e+04 -9.52148e+04 Temperature Pressure (bar) Constr. rmsd 2.95677e+02 5.22372e+01 1.93725e-04 DD step 17871499 load imb.: force 25.6% Step Time Lambda 17871500 357430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01014e+03 1.24279e+04 3.24428e+01 7.23976e+01 -9.06415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53991e+04 -1.54278e+04 -1.25926e+05 3.18432e+04 -9.40823e+04 Temperature Pressure (bar) Constr. rmsd 3.04596e+02 2.07754e+01 1.99519e-04 DD step 17871999 load imb.: force 22.2% Step Time Lambda 17872000 357440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88956e+03 1.20199e+04 3.11677e+01 7.91891e+01 -9.09393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43631e+04 -1.50497e+04 -1.25332e+05 3.13146e+04 -9.40178e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 5.73609e+01 1.90872e-04 DD step 17872499 load imb.: force 19.8% Step Time Lambda 17872500 357450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25309e+03 1.21613e+04 2.21435e+01 7.28635e+01 -9.10723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47894e+04 -1.52165e+04 -1.25569e+05 3.15652e+04 -9.40035e+04 Temperature Pressure (bar) Constr. rmsd 3.01937e+02 -6.00640e+00 1.94665e-04 DD step 17872999 load imb.: force 16.9% Step Time Lambda 17873000 357460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95147e+03 1.23807e+04 2.90942e+01 5.74357e+01 -9.10807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53368e+04 -1.52578e+04 -1.26257e+05 3.12753e+04 -9.49814e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 2.67137e+01 2.01299e-04 DD step 17873499 load imb.: force 21.0% Step Time Lambda 17873500 357470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20028e+03 1.21178e+04 2.79069e+01 6.19080e+01 -9.06804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48315e+04 -1.52769e+04 -1.25381e+05 3.09037e+04 -9.44772e+04 Temperature Pressure (bar) Constr. rmsd 2.95609e+02 -7.23121e+01 1.89311e-04 DD step 17873999 load imb.: force 19.1% Step Time Lambda 17874000 357480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16032e+03 1.21441e+04 2.51843e+01 8.94249e+01 -9.10131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45874e+04 -1.53033e+04 -1.25485e+05 3.11270e+04 -9.43578e+04 Temperature Pressure (bar) Constr. rmsd 2.97745e+02 -1.42538e+01 2.04783e-04 DD step 17874499 load imb.: force 23.0% Step Time Lambda 17874500 357490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13017e+03 1.23073e+04 4.82188e+01 5.92101e+01 -9.09728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49883e+04 -1.53154e+04 -1.25732e+05 3.18139e+04 -9.39176e+04 Temperature Pressure (bar) Constr. rmsd 3.04315e+02 1.86938e+01 1.95038e-04 DD step 17874999 load imb.: force 20.5% Step Time Lambda 17875000 357500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25347e+03 1.21701e+04 3.79314e+01 6.56268e+01 -9.12229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49985e+04 -1.52726e+04 -1.25967e+05 3.15341e+04 -9.44328e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 5.11918e+01 2.02402e-04 DD step 17875499 load imb.: force 17.6% Step Time Lambda 17875500 357510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13780e+03 1.23506e+04 3.95741e+01 6.69124e+01 -9.07841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54211e+04 -1.54477e+04 -1.26058e+05 3.21204e+04 -9.39376e+04 Temperature Pressure (bar) Constr. rmsd 3.07247e+02 -2.22685e+01 2.03212e-04 DD step 17875999 load imb.: force 19.4% Step Time Lambda 17876000 357520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21485e+03 1.21929e+04 2.92391e+01 6.37126e+01 -9.12739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47277e+04 -1.53175e+04 -1.25818e+05 3.18630e+04 -9.39555e+04 Temperature Pressure (bar) Constr. rmsd 3.04785e+02 8.12899e+00 1.94892e-04 DD step 17876499 load imb.: force 24.6% Step Time Lambda 17876500 357530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96973e+03 1.24478e+04 3.04973e+01 7.12867e+01 -9.00292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53430e+04 -1.51890e+04 -1.25042e+05 3.12575e+04 -9.37843e+04 Temperature Pressure (bar) Constr. rmsd 2.98994e+02 8.10474e+01 1.93753e-04 DD step 17876999 load imb.: force 25.3% Step Time Lambda 17877000 357540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20349e+03 1.21859e+04 2.97794e+01 6.21190e+01 -9.17415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46433e+04 -1.52955e+04 -1.26199e+05 3.16666e+04 -9.45324e+04 Temperature Pressure (bar) Constr. rmsd 3.02906e+02 -3.73881e+01 1.99109e-04 DD step 17877499 load imb.: force 21.3% Step Time Lambda 17877500 357550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00570e+03 1.22441e+04 5.39125e+01 5.28193e+01 -9.12858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38986e+04 -1.52770e+04 -1.25105e+05 3.11744e+04 -9.39304e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 -9.36930e+01 1.95265e-04 DD step 17877999 load imb.: force 17.5% Step Time Lambda 17878000 357560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08486e+03 1.23472e+04 3.86811e+01 6.27790e+01 -9.14096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47253e+04 -1.52931e+04 -1.25894e+05 3.13187e+04 -9.45758e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 1.00387e+01 1.96853e-04 DD step 17878499 load imb.: force 18.1% Step Time Lambda 17878500 357570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09953e+03 1.22623e+04 4.03844e+01 6.01171e+01 -9.14670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47548e+04 -1.53116e+04 -1.26071e+05 3.15448e+04 -9.45263e+04 Temperature Pressure (bar) Constr. rmsd 3.01741e+02 -6.21880e+01 1.93749e-04 DD step 17878999 load imb.: force 21.2% Step Time Lambda 17879000 357580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03922e+03 1.21740e+04 2.43879e+01 8.16461e+01 -9.11562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42381e+04 -1.52329e+04 -1.25308e+05 3.16994e+04 -9.36085e+04 Temperature Pressure (bar) Constr. rmsd 3.03220e+02 3.75689e+01 1.91426e-04 DD step 17879499 load imb.: force 18.3% Step Time Lambda 17879500 357590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19666e+03 1.20175e+04 2.72420e+01 6.13628e+01 -9.06178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48828e+04 -1.51859e+04 -1.25384e+05 3.17782e+04 -9.36056e+04 Temperature Pressure (bar) Constr. rmsd 3.03974e+02 1.17812e+02 2.02291e-04 DD step 17879999 load imb.: force 20.3% Step Time Lambda 17880000 357600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11790e+03 1.21305e+04 2.71663e+01 5.54445e+01 -9.15002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47158e+04 -1.50622e+04 -1.25947e+05 3.14083e+04 -9.45388e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 6.18505e+00 2.01264e-04 DD step 17880499 load imb.: force 19.4% Step Time Lambda 17880500 357610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10134e+03 1.23283e+04 1.36315e+01 8.51869e+01 -9.11816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49474e+04 -1.51388e+04 -1.25739e+05 3.15503e+04 -9.41891e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 2.96273e+01 1.95610e-04 DD step 17880999 load imb.: force 16.9% Step Time Lambda 17881000 357620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24590e+03 1.23848e+04 3.80297e+01 5.89418e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51704e+04 -1.53873e+04 -1.26026e+05 3.18113e+04 -9.42148e+04 Temperature Pressure (bar) Constr. rmsd 3.04290e+02 9.44884e+00 2.01658e-04 DD step 17881499 load imb.: force 21.5% Step Time Lambda 17881500 357630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98587e+03 1.21932e+04 5.00774e+01 5.92762e+01 -9.11533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45883e+04 -1.52373e+04 -1.25691e+05 3.15129e+04 -9.41776e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 3.87649e+01 2.06812e-04 DD step 17881999 load imb.: force 19.6% Step Time Lambda 17882000 357640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11229e+03 1.23848e+04 2.91953e+01 6.92590e+01 -9.15401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48636e+04 -1.54088e+04 -1.26217e+05 3.12542e+04 -9.49627e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 -2.92595e+01 1.93626e-04 DD step 17882499 load imb.: force 18.7% Step Time Lambda 17882500 357650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00414e+03 1.21597e+04 2.97243e+01 5.21888e+01 -9.13390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45937e+04 -1.51472e+04 -1.25834e+05 3.19308e+04 -9.39033e+04 Temperature Pressure (bar) Constr. rmsd 3.05433e+02 -6.91187e+01 2.00288e-04 DD step 17882999 load imb.: force 17.4% Step Time Lambda 17883000 357660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87467e+03 1.24695e+04 2.22999e+01 5.67693e+01 -9.11723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47975e+04 -1.52926e+04 -1.25839e+05 3.10692e+04 -9.47700e+04 Temperature Pressure (bar) Constr. rmsd 2.97192e+02 -5.95368e+01 1.89383e-04 DD step 17883499 load imb.: force 18.8% Step Time Lambda 17883500 357670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13935e+03 1.23304e+04 2.30929e+01 5.95808e+01 -9.13509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51002e+04 -1.54545e+04 -1.26353e+05 3.14375e+04 -9.49158e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 5.56938e+01 2.02414e-04 DD step 17883999 load imb.: force 19.3% Step Time Lambda 17884000 357680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06943e+03 1.23887e+04 3.95640e+01 5.14488e+01 -9.08385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53447e+04 -1.54408e+04 -1.26075e+05 3.12858e+04 -9.47889e+04 Temperature Pressure (bar) Constr. rmsd 2.99264e+02 -2.94111e+01 1.82164e-04 DD step 17884499 load imb.: force 18.0% Step Time Lambda 17884500 357690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98588e+03 1.22081e+04 2.90040e+01 5.09608e+01 -9.10301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45039e+04 -1.51693e+04 -1.25429e+05 3.11273e+04 -9.43021e+04 Temperature Pressure (bar) Constr. rmsd 2.97747e+02 -9.78181e+01 1.94807e-04 DD step 17884999 load imb.: force 22.2% Step Time Lambda 17885000 357700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05842e+03 1.23399e+04 3.94027e+01 6.28176e+01 -9.16453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49121e+04 -1.52567e+04 -1.26314e+05 3.14524e+04 -9.48612e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 -5.84228e+01 1.91152e-04 DD step 17885499 load imb.: force 18.6% Step Time Lambda 17885500 357710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18879e+03 1.22704e+04 3.47650e+01 4.03205e+01 -9.16173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47267e+04 -1.52353e+04 -1.26045e+05 3.09845e+04 -9.50606e+04 Temperature Pressure (bar) Constr. rmsd 2.96382e+02 -4.89769e+01 2.00962e-04 DD step 17885999 load imb.: force 21.0% Step Time Lambda 17886000 357720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03797e+03 1.21713e+04 3.70156e+01 6.27645e+01 -9.12112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46986e+04 -1.51585e+04 -1.25759e+05 3.19162e+04 -9.38431e+04 Temperature Pressure (bar) Constr. rmsd 3.05294e+02 -1.92074e+01 1.98534e-04 DD step 17886499 load imb.: force 21.9% Step Time Lambda 17886500 357730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06456e+03 1.22444e+04 5.31952e+01 7.09290e+01 -9.11853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51409e+04 -1.53904e+04 -1.26283e+05 3.14842e+04 -9.47993e+04 Temperature Pressure (bar) Constr. rmsd 3.01162e+02 8.69019e+01 1.99967e-04 DD step 17886999 load imb.: force 23.4% Step Time Lambda 17887000 357740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17497e+03 1.20526e+04 4.94684e+01 6.70042e+01 -9.13932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50680e+04 -1.52145e+04 -1.26332e+05 3.18213e+04 -9.45104e+04 Temperature Pressure (bar) Constr. rmsd 3.04387e+02 4.46166e+01 1.90753e-04 DD step 17887499 load imb.: force 17.9% Step Time Lambda 17887500 357750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12282e+03 1.23097e+04 2.79558e+01 4.96654e+01 -9.11722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45642e+04 -1.53249e+04 -1.25551e+05 3.08965e+04 -9.46548e+04 Temperature Pressure (bar) Constr. rmsd 2.95540e+02 -2.54253e+01 1.92556e-04 DD step 17887999 load imb.: force 19.3% Step Time Lambda 17888000 357760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06199e+03 1.21902e+04 3.11933e+01 6.56792e+01 -9.16595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38352e+04 -1.52039e+04 -1.25350e+05 3.14741e+04 -9.38754e+04 Temperature Pressure (bar) Constr. rmsd 3.01066e+02 1.62971e+01 1.96378e-04 DD step 17888499 load imb.: force 21.9% Step Time Lambda 17888500 357770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01564e+03 1.23340e+04 2.48513e+01 5.95474e+01 -9.17065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49596e+04 -1.52787e+04 -1.26511e+05 3.16089e+04 -9.49019e+04 Temperature Pressure (bar) Constr. rmsd 3.02355e+02 2.61784e+01 1.97291e-04 DD step 17888999 load imb.: force 19.9% Step Time Lambda 17889000 357780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01138e+03 1.23229e+04 2.54355e+01 5.13690e+01 -9.05646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52296e+04 -1.52845e+04 -1.25668e+05 3.13399e+04 -9.43277e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 8.45928e+01 1.91963e-04 DD step 17889499 load imb.: force 20.2% Step Time Lambda 17889500 357790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90708e+03 1.23500e+04 1.99342e+01 6.10022e+01 -9.11137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49046e+04 -1.52260e+04 -1.25906e+05 3.17099e+04 -9.41964e+04 Temperature Pressure (bar) Constr. rmsd 3.03321e+02 -5.55082e+01 1.93437e-04 DD step 17889999 load imb.: force 20.4% Step Time Lambda 17890000 357800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11419e+03 1.23357e+04 3.32947e+01 5.87224e+01 -9.12873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49172e+04 -1.52907e+04 -1.25953e+05 3.20522e+04 -9.39010e+04 Temperature Pressure (bar) Constr. rmsd 3.06595e+02 5.55320e+01 2.02622e-04 DD step 17890499 load imb.: force 16.8% Step Time Lambda 17890500 357810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17159e+03 1.22373e+04 3.57083e+01 5.99576e+01 -9.09758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46288e+04 -1.53360e+04 -1.25436e+05 3.14581e+04 -9.39780e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 8.88093e+01 1.98719e-04 DD step 17890999 load imb.: force 18.9% Step Time Lambda 17891000 357820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99373e+03 1.20076e+04 3.03450e+01 6.20439e+01 -9.15909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41759e+04 -1.50783e+04 -1.25751e+05 3.12972e+04 -9.44541e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 -9.87799e+01 1.87700e-04 DD step 17891499 load imb.: force 20.0% Step Time Lambda 17891500 357830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81082e+03 1.21413e+04 2.78864e+01 6.35581e+01 -9.08323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46340e+04 -1.50969e+04 -1.25520e+05 3.11078e+04 -9.44118e+04 Temperature Pressure (bar) Constr. rmsd 2.97561e+02 2.65726e+01 1.99893e-04 DD step 17891999 load imb.: force 18.0% Step Time Lambda 17892000 357840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93511e+03 1.23021e+04 3.37967e+01 5.91184e+01 -9.12853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43422e+04 -1.52539e+04 -1.25551e+05 3.15106e+04 -9.40406e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 -2.73837e+01 2.03547e-04 DD step 17892499 load imb.: force 21.4% Step Time Lambda 17892500 357850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18381e+03 1.21726e+04 1.75443e+01 5.88104e+01 -9.11270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48283e+04 -1.52873e+04 -1.25810e+05 3.09651e+04 -9.48448e+04 Temperature Pressure (bar) Constr. rmsd 2.96196e+02 3.84889e+01 1.98027e-04 DD step 17892999 load imb.: force 18.5% Step Time Lambda 17893000 357860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97221e+03 1.24514e+04 5.65958e+01 3.75336e+01 -9.12101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50948e+04 -1.52954e+04 -1.26083e+05 3.13029e+04 -9.47797e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 3.90767e+01 2.07197e-04 DD step 17893499 load imb.: force 17.2% Step Time Lambda 17893500 357870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94542e+03 1.21473e+04 3.74571e+01 4.39152e+01 -9.08184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47918e+04 -1.51834e+04 -1.25619e+05 3.11431e+04 -9.44763e+04 Temperature Pressure (bar) Constr. rmsd 2.97899e+02 1.00571e+02 1.98622e-04 DD step 17893999 load imb.: force 20.8% Step Time Lambda 17894000 357880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93553e+03 1.24601e+04 3.35749e+01 3.92136e+01 -9.11057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51218e+04 -1.54197e+04 -1.26179e+05 3.15001e+04 -9.46786e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 4.04892e+01 1.91830e-04 DD step 17894499 load imb.: force 20.6% Step Time Lambda 17894500 357890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94151e+03 1.23812e+04 4.62162e+01 5.30520e+01 -9.14472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49440e+04 -1.52199e+04 -1.26189e+05 3.11240e+04 -9.50651e+04 Temperature Pressure (bar) Constr. rmsd 2.97716e+02 -6.56385e+01 1.92621e-04 DD step 17894999 load imb.: force 19.6% Step Time Lambda 17895000 357900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12981e+03 1.22046e+04 3.33900e+01 6.01738e+01 -9.12461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41843e+04 -1.51313e+04 -1.25134e+05 3.08977e+04 -9.42361e+04 Temperature Pressure (bar) Constr. rmsd 2.95551e+02 6.15747e+00 1.97024e-04 DD step 17895499 load imb.: force 15.1% Step Time Lambda 17895500 357910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14029e+03 1.18405e+04 3.87070e+01 7.05971e+01 -9.11267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40878e+04 -1.50543e+04 -1.25179e+05 3.13284e+04 -9.38503e+04 Temperature Pressure (bar) Constr. rmsd 2.99671e+02 5.06577e+01 1.90704e-04 DD step 17895999 load imb.: force 20.4% Step Time Lambda 17896000 357920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09685e+03 1.22117e+04 4.40683e+01 5.16233e+01 -9.13769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47918e+04 -1.52959e+04 -1.26060e+05 3.13481e+04 -9.47123e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 -7.44666e+01 1.98986e-04 DD step 17896499 load imb.: force 18.6% Step Time Lambda 17896500 357930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08909e+03 1.22844e+04 3.09002e+01 7.80317e+01 -9.09371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46038e+04 -1.51528e+04 -1.25211e+05 3.16910e+04 -9.35201e+04 Temperature Pressure (bar) Constr. rmsd 3.03140e+02 -1.48996e+01 2.01628e-04 DD step 17896999 load imb.: force 20.9% Step Time Lambda 17897000 357940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16602e+03 1.21872e+04 3.57182e+01 7.27961e+01 -9.08288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46822e+04 -1.51595e+04 -1.25209e+05 3.11713e+04 -9.40375e+04 Temperature Pressure (bar) Constr. rmsd 2.98169e+02 -7.82794e+01 1.99408e-04 DD step 17897499 load imb.: force 18.9% Step Time Lambda 17897500 357950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87618e+03 1.23851e+04 1.61349e+01 6.27761e+01 -9.06314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51134e+04 -1.51546e+04 -1.25559e+05 3.13118e+04 -9.42475e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 -3.74902e+00 1.99219e-04 DD step 17897999 load imb.: force 20.3% Step Time Lambda 17898000 357960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86882e+03 1.21712e+04 3.17834e+01 6.88514e+01 -9.09829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46870e+04 -1.51109e+04 -1.25640e+05 3.18744e+04 -9.37658e+04 Temperature Pressure (bar) Constr. rmsd 3.04894e+02 5.08297e+01 1.94193e-04 DD step 17898499 load imb.: force 18.0% Step Time Lambda 17898500 357970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08555e+03 1.22451e+04 2.36915e+01 5.76754e+01 -9.17258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45881e+04 -1.52544e+04 -1.26156e+05 3.08185e+04 -9.53377e+04 Temperature Pressure (bar) Constr. rmsd 2.94794e+02 -3.82941e+01 1.89039e-04 DD step 17898999 load imb.: force 21.8% Step Time Lambda 17899000 357980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94436e+03 1.21280e+04 1.72349e+01 7.03879e+01 -9.10477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49247e+04 -1.51134e+04 -1.25926e+05 3.16457e+04 -9.42801e+04 Temperature Pressure (bar) Constr. rmsd 3.02707e+02 -4.00391e+01 2.02001e-04 DD step 17899499 load imb.: force 17.9% Step Time Lambda 17899500 357990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05646e+03 1.20717e+04 3.57842e+01 6.28225e+01 -9.06850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43926e+04 -1.52266e+04 -1.25078e+05 3.10099e+04 -9.40676e+04 Temperature Pressure (bar) Constr. rmsd 2.96625e+02 6.09226e+01 1.86986e-04 DD step 17899999 load imb.: force 17.6% Step Time Lambda 17900000 358000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18265e+03 1.21656e+04 2.87528e+01 3.98302e+01 -9.13055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41372e+04 -1.52100e+04 -1.25236e+05 3.11467e+04 -9.40892e+04 Temperature Pressure (bar) Constr. rmsd 2.97933e+02 1.24353e+01 1.98862e-04 DD step 17900499 load imb.: force 18.7% Step Time Lambda 17900500 358010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04650e+03 1.23736e+04 3.01040e+01 7.47773e+01 -9.14601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48236e+04 -1.53719e+04 -1.26131e+05 3.15603e+04 -9.45703e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 -4.67245e+00 2.05464e-04 DD step 17900999 load imb.: force 18.4% Step Time Lambda 17901000 358020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14161e+03 1.23421e+04 3.35884e+01 6.25387e+01 -9.09552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52358e+04 -1.53838e+04 -1.25995e+05 3.09406e+04 -9.50545e+04 Temperature Pressure (bar) Constr. rmsd 2.95961e+02 -2.82609e+01 1.91233e-04 DD step 17901499 load imb.: force 19.0% Step Time Lambda 17901500 358030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13223e+03 1.23545e+04 3.24275e+01 5.38648e+01 -9.09173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52689e+04 -1.53694e+04 -1.25983e+05 3.12713e+04 -9.47112e+04 Temperature Pressure (bar) Constr. rmsd 2.99125e+02 4.20081e+01 2.05025e-04 DD step 17901999 load imb.: force 19.7% Step Time Lambda 17902000 358040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09297e+03 1.22070e+04 3.91693e+01 7.32249e+01 -9.17661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48528e+04 -1.51900e+04 -1.26396e+05 3.15078e+04 -9.48887e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 2.79100e+01 2.06599e-04 DD step 17902499 load imb.: force 19.5% Step Time Lambda 17902500 358050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03347e+03 1.23563e+04 3.46488e+01 6.75164e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55085e+04 -1.52989e+04 -1.26473e+05 3.12774e+04 -9.51956e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 1.67206e+01 2.00168e-04 DD step 17902999 load imb.: force 18.6% Step Time Lambda 17903000 358060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20468e+03 1.24208e+04 3.02068e+01 5.33669e+01 -9.15376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50434e+04 -1.53530e+04 -1.26225e+05 3.20926e+04 -9.41324e+04 Temperature Pressure (bar) Constr. rmsd 3.06981e+02 8.27441e+00 2.14712e-04 DD step 17903499 load imb.: force 18.1% Step Time Lambda 17903500 358070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25506e+03 1.22501e+04 4.21539e+01 6.59004e+01 -9.08489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49286e+04 -1.52582e+04 -1.25422e+05 3.09855e+04 -9.44369e+04 Temperature Pressure (bar) Constr. rmsd 2.96391e+02 -7.88972e+01 1.92817e-04 DD step 17903999 load imb.: force 19.4% Step Time Lambda 17904000 358080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98491e+03 1.23124e+04 2.64623e+01 7.49914e+01 -9.08863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49458e+04 -1.53143e+04 -1.25748e+05 3.17609e+04 -9.39868e+04 Temperature Pressure (bar) Constr. rmsd 3.03808e+02 -4.81451e+01 1.97463e-04 DD step 17904499 load imb.: force 18.4% Step Time Lambda 17904500 358090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04256e+03 1.22848e+04 2.26167e+01 8.00351e+01 -9.15109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46125e+04 -1.52406e+04 -1.25934e+05 3.10041e+04 -9.49298e+04 Temperature Pressure (bar) Constr. rmsd 2.96569e+02 -1.32930e+01 1.91292e-04 DD step 17904999 load imb.: force 19.1% Step Time Lambda 17905000 358100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15208e+03 1.25836e+04 1.73400e+01 6.31550e+01 -9.08932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50972e+04 -1.54538e+04 -1.25628e+05 3.14031e+04 -9.42250e+04 Temperature Pressure (bar) Constr. rmsd 3.00386e+02 -9.00495e+01 2.02501e-04 DD step 17905499 load imb.: force 19.1% Step Time Lambda 17905500 358110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22363e+03 1.23135e+04 4.58319e+01 6.65636e+01 -9.15855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43708e+04 -1.53223e+04 -1.25629e+05 3.15839e+04 -9.40452e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 -7.09456e+01 1.90630e-04 DD step 17905999 load imb.: force 19.6% Step Time Lambda 17906000 358120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03591e+03 1.23557e+04 4.51306e+01 6.59652e+01 -9.14471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47544e+04 -1.51646e+04 -1.25863e+05 3.12500e+04 -9.46134e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 3.16451e+01 1.85547e-04 DD step 17906499 load imb.: force 18.9% Step Time Lambda 17906500 358130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03016e+03 1.23646e+04 3.63687e+01 5.17421e+01 -9.10244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45941e+04 -1.52581e+04 -1.25394e+05 3.17196e+04 -9.36741e+04 Temperature Pressure (bar) Constr. rmsd 3.03413e+02 -4.85706e+01 1.99800e-04 DD step 17906999 load imb.: force 18.5% Step Time Lambda 17907000 358140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10408e+03 1.21944e+04 2.83939e+01 6.63628e+01 -9.10765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52700e+04 -1.52255e+04 -1.26179e+05 3.14563e+04 -9.47224e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 7.99316e+01 1.98884e-04 DD step 17907499 load imb.: force 20.9% Step Time Lambda 17907500 358150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96063e+03 1.19523e+04 4.80533e+01 6.11967e+01 -9.09909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.51016e+04 -1.25794e+05 3.15958e+04 -9.41979e+04 Temperature Pressure (bar) Constr. rmsd 3.02229e+02 6.24911e+00 1.87876e-04 DD step 17907999 load imb.: force 24.6% Step Time Lambda 17908000 358160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01936e+03 1.20294e+04 4.14658e+01 6.61477e+01 -9.08866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50796e+04 -1.51561e+04 -1.25966e+05 3.16132e+04 -9.43528e+04 Temperature Pressure (bar) Constr. rmsd 3.02396e+02 1.47799e+02 1.91153e-04 DD step 17908499 load imb.: force 18.2% Step Time Lambda 17908500 358170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89260e+03 1.22736e+04 2.71790e+01 4.56841e+01 -9.11657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48694e+04 -1.53479e+04 -1.26144e+05 3.17048e+04 -9.44391e+04 Temperature Pressure (bar) Constr. rmsd 3.03272e+02 -8.16275e+01 1.95938e-04 DD step 17908999 load imb.: force 17.4% Step Time Lambda 17909000 358180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15504e+03 1.19956e+04 2.44814e+01 7.85897e+01 -9.06120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49122e+04 -1.50878e+04 -1.25358e+05 3.09154e+04 -9.44429e+04 Temperature Pressure (bar) Constr. rmsd 2.95721e+02 1.43987e+01 1.93503e-04 DD step 17909499 load imb.: force 21.2% Step Time Lambda 17909500 358190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13452e+03 1.21202e+04 1.85631e+01 4.73343e+01 -9.10470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46460e+04 -1.52020e+04 -1.25574e+05 3.11785e+04 -9.43958e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 4.45545e+01 1.93027e-04 DD step 17909999 load imb.: force 18.1% Step Time Lambda 17910000 358200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95125e+03 1.22100e+04 3.08431e+01 8.64600e+01 -9.15736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48384e+04 -1.51792e+04 -1.26313e+05 3.15311e+04 -9.47816e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 7.96993e+00 1.83398e-04 DD step 17910499 load imb.: force 22.9% Step Time Lambda 17910500 358210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88828e+03 1.20270e+04 3.59632e+01 6.54213e+01 -9.14527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45683e+04 -1.51429e+04 -1.26147e+05 3.15243e+04 -9.46229e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 1.67151e+01 2.17048e-04 DD step 17910999 load imb.: force 16.9% Step Time Lambda 17911000 358220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18638e+03 1.21749e+04 2.64055e+01 4.56363e+01 -9.10794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42512e+04 -1.51590e+04 -1.25056e+05 3.15021e+04 -9.35542e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 2.09063e+01 1.89963e-04 DD step 17911499 load imb.: force 19.6% Step Time Lambda 17911500 358230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06127e+03 1.22626e+04 2.92872e+01 5.72798e+01 -9.10641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44732e+04 -1.52878e+04 -1.25415e+05 3.17152e+04 -9.36994e+04 Temperature Pressure (bar) Constr. rmsd 3.03372e+02 -5.80498e+00 1.99748e-04 DD step 17911999 load imb.: force 18.8% Step Time Lambda 17912000 358240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09914e+03 1.23812e+04 2.55370e+01 7.17239e+01 -9.11361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49340e+04 -1.52526e+04 -1.25745e+05 3.12160e+04 -9.45291e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 -2.39837e+01 1.84299e-04 DD step 17912499 load imb.: force 20.7% Step Time Lambda 17912500 358250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99657e+03 1.23721e+04 3.09181e+01 6.93467e+01 -9.10706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44428e+04 -1.51508e+04 -1.25195e+05 3.13317e+04 -9.38635e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 -5.55453e+01 1.91321e-04 DD step 17912999 load imb.: force 18.2% Step Time Lambda 17913000 358260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22511e+03 1.24993e+04 3.24053e+01 6.53909e+01 -9.18479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55144e+04 -1.53696e+04 -1.26910e+05 3.11361e+04 -9.57736e+04 Temperature Pressure (bar) Constr. rmsd 2.97832e+02 -4.12532e+01 1.99828e-04 DD step 17913499 load imb.: force 22.5% Step Time Lambda 17913500 358270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15242e+03 1.22413e+04 4.42330e+01 6.57624e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48876e+04 -1.53470e+04 -1.25764e+05 3.14491e+04 -9.43149e+04 Temperature Pressure (bar) Constr. rmsd 3.00826e+02 3.73457e+01 2.06740e-04 DD step 17913999 load imb.: force 22.5% Step Time Lambda 17914000 358280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94953e+03 1.21395e+04 3.49722e+01 6.18155e+01 -9.09088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45285e+04 -1.52167e+04 -1.25468e+05 3.11304e+04 -9.43379e+04 Temperature Pressure (bar) Constr. rmsd 2.97777e+02 4.82015e+01 1.85195e-04 DD step 17914499 load imb.: force 22.1% Step Time Lambda 17914500 358290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10975e+03 1.24481e+04 2.90677e+01 5.71577e+01 -9.08644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48373e+04 -1.53710e+04 -1.25429e+05 3.14664e+04 -9.39621e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 -6.57393e+01 2.08851e-04 DD step 17914999 load imb.: force 20.4% Step Time Lambda 17915000 358300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23100e+03 1.23159e+04 3.98935e+01 5.35288e+01 -9.09407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48892e+04 -1.53657e+04 -1.25555e+05 3.13332e+04 -9.42220e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 8.86329e+01 1.97556e-04 DD step 17915499 load imb.: force 24.9% Step Time Lambda 17915500 358310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18500e+03 1.22865e+04 4.07430e+01 6.64037e+01 -9.14436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49694e+04 -1.53475e+04 -1.26182e+05 3.16159e+04 -9.45660e+04 Temperature Pressure (bar) Constr. rmsd 3.02421e+02 5.87189e+01 1.98869e-04 DD step 17915999 load imb.: force 19.5% Step Time Lambda 17916000 358320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09247e+03 1.23126e+04 2.22691e+01 4.65657e+01 -9.09619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50892e+04 -1.53956e+04 -1.25973e+05 3.17512e+04 -9.42215e+04 Temperature Pressure (bar) Constr. rmsd 3.03716e+02 -1.59973e+01 1.94366e-04 DD step 17916499 load imb.: force 21.6% Step Time Lambda 17916500 358330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00345e+03 1.23513e+04 2.54037e+01 4.69984e+01 -9.11547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52112e+04 -1.52884e+04 -1.26227e+05 3.17841e+04 -9.44430e+04 Temperature Pressure (bar) Constr. rmsd 3.04031e+02 2.37730e+01 2.04021e-04 DD step 17916999 load imb.: force 26.0% Step Time Lambda 17917000 358340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04355e+03 1.24204e+04 2.64615e+01 5.57085e+01 -9.10026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43809e+04 -1.52071e+04 -1.25044e+05 3.11846e+04 -9.38598e+04 Temperature Pressure (bar) Constr. rmsd 2.98296e+02 -5.05403e+00 1.89273e-04 DD step 17917499 load imb.: force 18.7% Step Time Lambda 17917500 358350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97290e+03 1.21474e+04 3.96130e+01 6.37022e+01 -9.08438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45098e+04 -1.51763e+04 -1.25306e+05 3.16304e+04 -9.36758e+04 Temperature Pressure (bar) Constr. rmsd 3.02560e+02 2.86577e+01 1.92790e-04 DD step 17917999 load imb.: force 21.7% Step Time Lambda 17918000 358360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94303e+03 1.20813e+04 3.64659e+01 5.90321e+01 -9.06751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43352e+04 -1.53036e+04 -1.25194e+05 3.15320e+04 -9.36620e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 -5.79975e+01 1.97378e-04 DD step 17918499 load imb.: force 23.8% Step Time Lambda 17918500 358370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05545e+03 1.23242e+04 4.30582e+01 4.60001e+01 -9.12800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48968e+04 -1.53455e+04 -1.26054e+05 3.14638e+04 -9.45898e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 5.21773e+01 1.96258e-04 DD step 17918999 load imb.: force 19.2% Step Time Lambda 17919000 358380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99138e+03 1.22042e+04 3.96502e+01 5.45599e+01 -9.10227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48044e+04 -1.52938e+04 -1.25831e+05 3.17385e+04 -9.40926e+04 Temperature Pressure (bar) Constr. rmsd 3.03594e+02 1.86289e+01 1.88430e-04 DD step 17919499 load imb.: force 21.5% Step Time Lambda 17919500 358390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99098e+03 1.22734e+04 4.32366e+01 6.33354e+01 -9.08881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49483e+04 -1.51843e+04 -1.25650e+05 3.15887e+04 -9.40611e+04 Temperature Pressure (bar) Constr. rmsd 3.02161e+02 9.18251e+01 2.01673e-04 DD step 17919999 load imb.: force 20.7% Step Time Lambda 17920000 358400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19105e+03 1.25168e+04 3.38420e+01 5.97943e+01 -9.05032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54165e+04 -1.54321e+04 -1.25550e+05 3.18007e+04 -9.37496e+04 Temperature Pressure (bar) Constr. rmsd 3.04189e+02 -3.88438e+01 1.97782e-04 DD step 17920499 load imb.: force 20.4% Step Time Lambda 17920500 358410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12037e+03 1.24074e+04 5.12531e+01 7.00415e+01 -9.14914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45428e+04 -1.52998e+04 -1.25685e+05 3.17821e+04 -9.39029e+04 Temperature Pressure (bar) Constr. rmsd 3.04012e+02 1.01645e+02 1.86662e-04 DD step 17920999 load imb.: force 21.3% Step Time Lambda 17921000 358420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23850e+03 1.25600e+04 4.45880e+01 7.04323e+01 -9.12652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51567e+04 -1.53941e+04 -1.25902e+05 3.19000e+04 -9.40024e+04 Temperature Pressure (bar) Constr. rmsd 3.05139e+02 -4.00605e+01 2.12318e-04 DD step 17921499 load imb.: force 20.7% Step Time Lambda 17921500 358430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94505e+03 1.23443e+04 4.66703e+01 7.32911e+01 -9.10562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49298e+04 -1.52822e+04 -1.25859e+05 3.14589e+04 -9.44000e+04 Temperature Pressure (bar) Constr. rmsd 3.00919e+02 -5.96678e+01 2.05019e-04 DD step 17921999 load imb.: force 18.8% Step Time Lambda 17922000 358440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04887e+03 1.21476e+04 4.43567e+01 5.98150e+01 -9.08533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49417e+04 -1.52146e+04 -1.25709e+05 3.15792e+04 -9.41297e+04 Temperature Pressure (bar) Constr. rmsd 3.02071e+02 7.78775e+01 1.94023e-04 DD step 17922499 load imb.: force 19.3% Step Time Lambda 17922500 358450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11420e+03 1.23837e+04 4.30242e+01 4.84146e+01 -9.07508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50057e+04 -1.53973e+04 -1.25565e+05 3.13935e+04 -9.41711e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 -1.39883e+01 1.96141e-04 DD step 17922999 load imb.: force 17.7% Step Time Lambda 17923000 358460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82501e+03 1.22513e+04 4.67615e+01 7.09429e+01 -9.10648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45402e+04 -1.51592e+04 -1.25570e+05 3.19555e+04 -9.36146e+04 Temperature Pressure (bar) Constr. rmsd 3.05670e+02 7.05568e+00 2.03762e-04 DD step 17923499 load imb.: force 16.5% Step Time Lambda 17923500 358470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09519e+03 1.21174e+04 3.72581e+01 7.16301e+01 -9.13240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46984e+04 -1.51452e+04 -1.25846e+05 3.15469e+04 -9.42993e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 -5.50805e+01 1.91816e-04 DD step 17923999 load imb.: force 19.5% Step Time Lambda 17924000 358480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91859e+03 1.23266e+04 2.84356e+01 5.68893e+01 -9.08965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49787e+04 -1.51807e+04 -1.25725e+05 3.12253e+04 -9.45000e+04 Temperature Pressure (bar) Constr. rmsd 2.98686e+02 -4.00417e+01 2.02387e-04 DD step 17924499 load imb.: force 18.6% Step Time Lambda 17924500 358490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85727e+03 1.20481e+04 3.08953e+01 5.31039e+01 -9.10493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49219e+04 -1.51943e+04 -1.26176e+05 3.12311e+04 -9.49451e+04 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 6.49174e+01 2.08843e-04 DD step 17924999 load imb.: force 17.9% Step Time Lambda 17925000 358500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06039e+03 1.22210e+04 4.46923e+01 4.20255e+01 -9.11919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47463e+04 -1.52766e+04 -1.25847e+05 3.14554e+04 -9.43913e+04 Temperature Pressure (bar) Constr. rmsd 3.00886e+02 -3.03978e+01 1.92732e-04 DD step 17925499 load imb.: force 17.5% Step Time Lambda 17925500 358510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00414e+03 1.22523e+04 2.12706e+01 8.74279e+01 -9.19839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46592e+04 -1.52397e+04 -1.26518e+05 3.13975e+04 -9.51201e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 8.11790e+01 2.00377e-04 DD step 17925999 load imb.: force 19.8% Step Time Lambda 17926000 358520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95844e+03 1.24376e+04 1.97710e+01 7.25606e+01 -9.15653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52912e+04 -1.52686e+04 -1.26637e+05 3.12577e+04 -9.53789e+04 Temperature Pressure (bar) Constr. rmsd 2.98995e+02 -5.03683e+00 1.88843e-04 DD step 17926499 load imb.: force 19.0% Step Time Lambda 17926500 358530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95815e+03 1.24677e+04 3.47558e+01 8.23041e+01 -9.06809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56295e+04 -1.54296e+04 -1.26197e+05 3.14026e+04 -9.47945e+04 Temperature Pressure (bar) Constr. rmsd 3.00381e+02 4.53828e+01 1.93118e-04 DD step 17926999 load imb.: force 19.0% Step Time Lambda 17927000 358540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19437e+03 1.24120e+04 2.68792e+01 7.59885e+01 -9.15102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52336e+04 -1.53700e+04 -1.26404e+05 3.12372e+04 -9.51672e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 1.64357e+02 1.99870e-04 DD step 17927499 load imb.: force 17.8% Step Time Lambda 17927500 358550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13264e+03 1.21820e+04 2.54510e+01 5.67461e+01 -9.15287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53581e+04 -1.52287e+04 -1.26719e+05 3.18185e+04 -9.49001e+04 Temperature Pressure (bar) Constr. rmsd 3.04360e+02 5.11664e+01 1.91895e-04 DD step 17927999 load imb.: force 18.8% Step Time Lambda 17928000 358560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14230e+03 1.23047e+04 3.57885e+01 4.42001e+01 -9.13299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49077e+04 -1.53368e+04 -1.26047e+05 3.14081e+04 -9.46393e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 -9.11114e+01 1.93888e-04 DD step 17928499 load imb.: force 20.3% Step Time Lambda 17928500 358570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98355e+03 1.21665e+04 3.67162e+01 5.85069e+01 -9.07635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43060e+04 -1.51147e+04 -1.24939e+05 3.08178e+04 -9.41211e+04 Temperature Pressure (bar) Constr. rmsd 2.94788e+02 3.88051e+01 2.00327e-04 DD step 17928999 load imb.: force 19.0% Step Time Lambda 17929000 358580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23814e+03 1.21672e+04 3.36539e+01 7.92923e+01 -9.08053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45681e+04 -1.51651e+04 -1.25020e+05 3.11172e+04 -9.39031e+04 Temperature Pressure (bar) Constr. rmsd 2.97651e+02 1.14703e+02 1.92762e-04 DD step 17929499 load imb.: force 19.3% Step Time Lambda 17929500 358590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90887e+03 1.23331e+04 3.71456e+01 6.70040e+01 -9.15138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48401e+04 -1.51484e+04 -1.26156e+05 3.13656e+04 -9.47906e+04 Temperature Pressure (bar) Constr. rmsd 3.00027e+02 -1.22655e+02 2.02869e-04 DD step 17929999 load imb.: force 18.8% Step Time Lambda 17930000 358600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20249e+03 1.24633e+04 2.91812e+01 5.70785e+01 -9.13324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52073e+04 -1.54322e+04 -1.26220e+05 3.10551e+04 -9.51648e+04 Temperature Pressure (bar) Constr. rmsd 2.97057e+02 -5.25325e+00 1.93093e-04 DD step 17930499 load imb.: force 21.2% Step Time Lambda 17930500 358610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96417e+03 1.22696e+04 2.81109e+01 6.34879e+01 -9.11893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52216e+04 -1.52582e+04 -1.26344e+05 3.08242e+04 -9.55195e+04 Temperature Pressure (bar) Constr. rmsd 2.94849e+02 5.84314e+01 1.99875e-04 DD step 17930999 load imb.: force 22.3% Step Time Lambda 17931000 358620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05382e+03 1.22252e+04 2.32258e+01 5.14494e+01 -9.16770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41753e+04 -1.52886e+04 -1.25787e+05 3.12845e+04 -9.45027e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 -7.10324e+01 1.92909e-04 DD step 17931499 load imb.: force 23.0% Step Time Lambda 17931500 358630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14785e+03 1.23442e+04 2.06881e+01 5.80226e+01 -9.11741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54308e+04 -1.53595e+04 -1.26394e+05 3.11126e+04 -9.52810e+04 Temperature Pressure (bar) Constr. rmsd 2.97608e+02 6.38936e-01 1.86629e-04 DD step 17931999 load imb.: force 21.7% Step Time Lambda 17932000 358640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07484e+03 1.25086e+04 2.01663e+01 7.17845e+01 -9.06956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45513e+04 -1.53798e+04 -1.24951e+05 3.12361e+04 -9.37152e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 -9.25025e+01 2.01906e-04 DD step 17932499 load imb.: force 20.2% Step Time Lambda 17932500 358650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15796e+03 1.22528e+04 3.83919e+01 6.70833e+01 -9.11436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47475e+04 -1.52087e+04 -1.25584e+05 3.11526e+04 -9.44310e+04 Temperature Pressure (bar) Constr. rmsd 2.97989e+02 -3.49307e+01 1.99956e-04 DD step 17932999 load imb.: force 19.4% Step Time Lambda 17933000 358660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12574e+03 1.23597e+04 4.15114e+01 7.65743e+01 -9.08983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52578e+04 -1.52196e+04 -1.25772e+05 3.19016e+04 -9.38706e+04 Temperature Pressure (bar) Constr. rmsd 3.05154e+02 9.94784e+01 1.94390e-04 DD step 17933499 load imb.: force 18.0% Step Time Lambda 17933500 358670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92115e+03 1.23133e+04 3.22442e+01 7.14648e+01 -9.09478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47513e+04 -1.52918e+04 -1.25653e+05 3.16260e+04 -9.40267e+04 Temperature Pressure (bar) Constr. rmsd 3.02518e+02 2.65101e+01 2.06748e-04 DD step 17933999 load imb.: force 18.3% Step Time Lambda 17934000 358680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89243e+03 1.22283e+04 2.70527e+01 6.81145e+01 -9.12482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41558e+04 -1.51490e+04 -1.25337e+05 3.14969e+04 -9.38403e+04 Temperature Pressure (bar) Constr. rmsd 3.01283e+02 -9.88724e+01 1.83369e-04 DD step 17934499 load imb.: force 22.9% Step Time Lambda 17934500 358690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13716e+03 1.23732e+04 2.66430e+01 5.81486e+01 -9.15705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44039e+04 -1.53079e+04 -1.25687e+05 3.11148e+04 -9.45723e+04 Temperature Pressure (bar) Constr. rmsd 2.97628e+02 -6.10922e+01 1.94002e-04 DD step 17934999 load imb.: force 18.1% Step Time Lambda 17935000 358700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16257e+03 1.22589e+04 3.62029e+01 5.06064e+01 -9.12350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48439e+04 -1.53365e+04 -1.25907e+05 3.18408e+04 -9.40664e+04 Temperature Pressure (bar) Constr. rmsd 3.04572e+02 -2.85921e+01 1.90599e-04 DD step 17935499 load imb.: force 21.5% Step Time Lambda 17935500 358710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17010e+03 1.23249e+04 2.44048e+01 4.85611e+01 -9.10704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49192e+04 -1.54052e+04 -1.25827e+05 3.16660e+04 -9.41608e+04 Temperature Pressure (bar) Constr. rmsd 3.02901e+02 1.62188e+01 1.92407e-04 DD step 17935999 load imb.: force 20.0% Step Time Lambda 17936000 358720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10942e+03 1.23500e+04 4.14757e+01 6.43278e+01 -9.10770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50997e+04 -1.52515e+04 -1.25863e+05 3.14017e+04 -9.44614e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 5.04644e+01 1.92760e-04 DD step 17936499 load imb.: force 18.3% Step Time Lambda 17936500 358730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18140e+03 1.21069e+04 3.33503e+01 5.48268e+01 -9.13995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45131e+04 -1.52678e+04 -1.25804e+05 3.15175e+04 -9.42865e+04 Temperature Pressure (bar) Constr. rmsd 3.01480e+02 -2.94765e+00 1.86574e-04 DD step 17936999 load imb.: force 21.0% Step Time Lambda 17937000 358740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04099e+03 1.23701e+04 3.06589e+01 5.41711e+01 -9.17872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50785e+04 -1.53723e+04 -1.26742e+05 3.16425e+04 -9.50995e+04 Temperature Pressure (bar) Constr. rmsd 3.02676e+02 -5.06967e+01 1.97208e-04 DD step 17937499 load imb.: force 20.4% Step Time Lambda 17937500 358750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15003e+03 1.21949e+04 2.87481e+01 6.21013e+01 -9.16193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45341e+04 -1.53352e+04 -1.26053e+05 3.11076e+04 -9.49452e+04 Temperature Pressure (bar) Constr. rmsd 2.97560e+02 -8.47818e+01 1.95084e-04 DD step 17937999 load imb.: force 17.6% Step Time Lambda 17938000 358760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99330e+03 1.20232e+04 3.84633e+01 8.54764e+01 -9.19255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42208e+04 -1.50555e+04 -1.26061e+05 3.09055e+04 -9.51558e+04 Temperature Pressure (bar) Constr. rmsd 2.95627e+02 -1.51578e+01 1.92150e-04 DD step 17938499 load imb.: force 22.6% Step Time Lambda 17938500 358770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97587e+03 1.23988e+04 4.97616e+01 6.71989e+01 -9.11843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53646e+04 -1.54543e+04 -1.26512e+05 3.18364e+04 -9.46752e+04 Temperature Pressure (bar) Constr. rmsd 3.04530e+02 -2.72852e+01 1.98225e-04 DD step 17938999 load imb.: force 20.9% Step Time Lambda 17939000 358780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01399e+03 1.22298e+04 4.14431e+01 8.50605e+01 -9.16653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44025e+04 -1.52048e+04 -1.25902e+05 3.18500e+04 -9.40523e+04 Temperature Pressure (bar) Constr. rmsd 3.04660e+02 -1.01742e+02 1.97936e-04 DD step 17939499 load imb.: force 19.9% Step Time Lambda 17939500 358790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05644e+03 1.22797e+04 2.98525e+01 7.36287e+01 -9.04271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47897e+04 -1.52798e+04 -1.25057e+05 3.12667e+04 -9.37903e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 4.23405e+01 1.85195e-04 DD step 17939999 load imb.: force 18.6% Step Time Lambda 17940000 358800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12043e+03 1.23010e+04 2.42270e+01 4.05900e+01 -9.10543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47362e+04 -1.53360e+04 -1.25640e+05 3.15169e+04 -9.41235e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 6.84052e+01 2.02115e-04 DD step 17940499 load imb.: force 18.8% Step Time Lambda 17940500 358810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98174e+03 1.23323e+04 2.62547e+01 5.86555e+01 -9.13626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42792e+04 -1.52634e+04 -1.25506e+05 3.09019e+04 -9.46044e+04 Temperature Pressure (bar) Constr. rmsd 2.95592e+02 -1.01975e+02 1.86614e-04 DD step 17940999 load imb.: force 19.6% Step Time Lambda 17941000 358820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07901e+03 1.23218e+04 3.62904e+01 8.26819e+01 -9.08854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49931e+04 -1.52633e+04 -1.25622e+05 3.13169e+04 -9.43051e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 -5.68080e+01 1.97847e-04 DD step 17941499 load imb.: force 19.7% Step Time Lambda 17941500 358830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11895e+03 1.22310e+04 2.91873e+01 4.28205e+01 -9.05420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52098e+04 -1.53124e+04 -1.25642e+05 3.09862e+04 -9.46560e+04 Temperature Pressure (bar) Constr. rmsd 2.96398e+02 8.17498e+01 1.88786e-04 DD step 17941999 load imb.: force 18.7% Step Time Lambda 17942000 358840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98819e+03 1.22642e+04 4.12235e+01 7.37319e+01 -9.05996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48902e+04 -1.51978e+04 -1.25320e+05 3.16209e+04 -9.36993e+04 Temperature Pressure (bar) Constr. rmsd 3.02470e+02 -8.09519e+01 1.90443e-04 DD step 17942499 load imb.: force 20.9% Step Time Lambda 17942500 358850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90177e+03 1.22603e+04 2.57590e+01 4.80055e+01 -9.12296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50576e+04 -1.51390e+04 -1.26190e+05 3.12914e+04 -9.48989e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 3.06670e+01 1.79079e-04 DD step 17942999 load imb.: force 20.5% Step Time Lambda 17943000 358860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99128e+03 1.23048e+04 2.22627e+01 5.22718e+01 -9.11039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47799e+04 -1.51940e+04 -1.25707e+05 3.12955e+04 -9.44117e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 -8.20931e+01 2.04065e-04 DD step 17943499 load imb.: force 17.8% Step Time Lambda 17943500 358870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11223e+03 1.20667e+04 4.59266e+01 6.09283e+01 -9.12295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44550e+04 -1.52207e+04 -1.25620e+05 3.13208e+04 -9.42987e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 -7.13445e+01 1.93841e-04 DD step 17943999 load imb.: force 20.4% Step Time Lambda 17944000 358880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19425e+03 1.23161e+04 3.58323e+01 6.59306e+01 -9.15052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45723e+04 -1.52753e+04 -1.25741e+05 3.17301e+04 -9.40105e+04 Temperature Pressure (bar) Constr. rmsd 3.03514e+02 -5.95451e+01 2.02245e-04 DD step 17944499 load imb.: force 23.3% Step Time Lambda 17944500 358890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01422e+03 1.23886e+04 3.62168e+01 5.78725e+01 -9.09090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48109e+04 -1.53177e+04 -1.25541e+05 3.15173e+04 -9.40234e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 2.78294e+01 2.06985e-04 DD step 17944999 load imb.: force 23.4% Step Time Lambda 17945000 358900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03153e+03 1.23208e+04 3.13213e+01 5.66221e+01 -9.14463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51268e+04 -1.52505e+04 -1.26383e+05 3.14041e+04 -9.49793e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 2.12258e+00 1.96801e-04 DD step 17945499 load imb.: force 17.9% Step Time Lambda 17945500 358910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78616e+03 1.22666e+04 2.48752e+01 5.86145e+01 -9.12011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48204e+04 -1.51857e+04 -1.26071e+05 3.18223e+04 -9.42487e+04 Temperature Pressure (bar) Constr. rmsd 3.04396e+02 -7.28245e+00 2.11104e-04 DD step 17945999 load imb.: force 17.7% Step Time Lambda 17946000 358920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80839e+03 1.22328e+04 2.54454e+01 3.72369e+01 -9.12921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47377e+04 -1.52410e+04 -1.26167e+05 3.13380e+04 -9.48289e+04 Temperature Pressure (bar) Constr. rmsd 2.99763e+02 -4.50261e+01 1.90601e-04 DD step 17946499 load imb.: force 20.2% Step Time Lambda 17946500 358930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14274e+03 1.24001e+04 2.39349e+01 5.49732e+01 -9.13259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46543e+04 -1.54301e+04 -1.25789e+05 3.11664e+04 -9.46222e+04 Temperature Pressure (bar) Constr. rmsd 2.98122e+02 2.37847e+01 1.89641e-04 DD step 17946999 load imb.: force 17.8% Step Time Lambda 17947000 358940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19998e+03 1.22316e+04 2.92712e+01 5.76041e+01 -9.09581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56618e+04 -1.54752e+04 -1.26577e+05 3.13150e+04 -9.52616e+04 Temperature Pressure (bar) Constr. rmsd 2.99543e+02 -1.39211e+00 2.03461e-04 DD step 17947499 load imb.: force 17.5% Step Time Lambda 17947500 358950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94271e+03 1.24610e+04 3.59153e+01 7.56352e+01 -9.08696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51728e+04 -1.52640e+04 -1.25791e+05 3.15251e+04 -9.42661e+04 Temperature Pressure (bar) Constr. rmsd 3.01553e+02 -7.79169e+01 1.93324e-04 DD step 17947999 load imb.: force 19.7% Step Time Lambda 17948000 358960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36506e+03 1.24207e+04 2.52634e+01 6.88592e+01 -9.09770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54793e+04 -1.54046e+04 -1.25981e+05 3.15926e+04 -9.43884e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 -4.85070e+00 1.99509e-04 DD step 17948499 load imb.: force 19.4% Step Time Lambda 17948500 358970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05538e+03 1.23469e+04 2.21866e+01 5.00846e+01 -9.09533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52412e+04 -1.52322e+04 -1.25952e+05 3.14548e+04 -9.44973e+04 Temperature Pressure (bar) Constr. rmsd 3.00881e+02 2.35471e+01 1.93675e-04 DD step 17948999 load imb.: force 18.6% Step Time Lambda 17949000 358980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08161e+03 1.22778e+04 2.79688e+01 5.65302e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47314e+04 -1.51879e+04 -1.25733e+05 3.21794e+04 -9.35531e+04 Temperature Pressure (bar) Constr. rmsd 3.07812e+02 -1.46451e+01 1.99217e-04 DD step 17949499 load imb.: force 19.1% Step Time Lambda 17949500 358990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01395e+03 1.22181e+04 2.25275e+01 5.83320e+01 -9.09198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50052e+04 -1.53220e+04 -1.25934e+05 3.11618e+04 -9.47723e+04 Temperature Pressure (bar) Constr. rmsd 2.98078e+02 3.91213e+01 2.04757e-04 DD step 17949999 load imb.: force 20.8% Step Time Lambda 17950000 359000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17234e+03 1.22831e+04 3.92923e+01 7.90024e+01 -9.14297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45618e+04 -1.52186e+04 -1.25636e+05 3.14742e+04 -9.41621e+04 Temperature Pressure (bar) Constr. rmsd 3.01066e+02 5.87163e+01 1.99413e-04 DD step 17950499 load imb.: force 22.4% Step Time Lambda 17950500 359010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95122e+03 1.22136e+04 4.54961e+01 8.51029e+01 -9.16013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47243e+04 -1.51736e+04 -1.26204e+05 3.10850e+04 -9.51188e+04 Temperature Pressure (bar) Constr. rmsd 2.97343e+02 -2.50800e+01 1.90551e-04 DD step 17950999 load imb.: force 19.2% Step Time Lambda 17951000 359020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03054e+03 1.21800e+04 2.42398e+01 8.67419e+01 -9.10609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47173e+04 -1.53271e+04 -1.25784e+05 3.14984e+04 -9.42854e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 -3.14899e+01 1.92075e-04 DD step 17951499 load imb.: force 17.6% Step Time Lambda 17951500 359030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01723e+03 1.23397e+04 2.88871e+01 6.77472e+01 -9.09854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53262e+04 -1.52706e+04 -1.26129e+05 3.17219e+04 -9.44069e+04 Temperature Pressure (bar) Constr. rmsd 3.03435e+02 7.11051e+01 2.15239e-04 DD step 17951999 load imb.: force 21.4% Step Time Lambda 17952000 359040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21708e+03 1.22190e+04 2.67901e+01 4.42944e+01 -9.12331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52383e+04 -1.53656e+04 -1.26330e+05 3.08287e+04 -9.55011e+04 Temperature Pressure (bar) Constr. rmsd 2.94892e+02 -3.06793e+01 1.99977e-04 DD step 17952499 load imb.: force 21.5% Step Time Lambda 17952500 359050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16521e+03 1.24448e+04 2.27664e+01 4.65557e+01 -9.13741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51995e+04 -1.53579e+04 -1.26252e+05 3.11016e+04 -9.51506e+04 Temperature Pressure (bar) Constr. rmsd 2.97502e+02 5.39093e+01 2.04166e-04 DD step 17952999 load imb.: force 19.4% Step Time Lambda 17953000 359060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00978e+03 1.22091e+04 3.07342e+01 4.87329e+01 -9.10484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48417e+04 -1.53607e+04 -1.25952e+05 3.08825e+04 -9.50700e+04 Temperature Pressure (bar) Constr. rmsd 2.95406e+02 -4.61683e+01 1.94294e-04 DD step 17953499 load imb.: force 19.7% Step Time Lambda 17953500 359070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03336e+03 1.23386e+04 3.09475e+01 8.13057e+01 -9.11983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55226e+04 -1.53814e+04 -1.26618e+05 3.15220e+04 -9.50961e+04 Temperature Pressure (bar) Constr. rmsd 3.01523e+02 1.00809e+02 2.01166e-04 DD step 17953999 load imb.: force 19.7% Step Time Lambda 17954000 359080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23818e+03 1.19632e+04 3.26366e+01 4.57457e+01 -9.10773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45175e+04 -1.51551e+04 -1.25470e+05 3.15469e+04 -9.39232e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 6.28033e+01 2.07872e-04 DD step 17954499 load imb.: force 21.3% Step Time Lambda 17954500 359090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91720e+03 1.22771e+04 3.24179e+01 8.41218e+01 -9.11024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52045e+04 -1.52450e+04 -1.26241e+05 3.14635e+04 -9.47775e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 -7.41002e+01 2.05964e-04 DD step 17954999 load imb.: force 17.6% Step Time Lambda 17955000 359100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13823e+03 1.23104e+04 5.05385e+01 6.83114e+01 -9.12415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52298e+04 -1.52854e+04 -1.26189e+05 3.17422e+04 -9.44471e+04 Temperature Pressure (bar) Constr. rmsd 3.03630e+02 -2.89151e+00 1.95871e-04 DD step 17955499 load imb.: force 21.6% Step Time Lambda 17955500 359110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94517e+03 1.25385e+04 1.96581e+01 5.58529e+01 -9.12462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51353e+04 -1.54000e+04 -1.26222e+05 3.11151e+04 -9.51072e+04 Temperature Pressure (bar) Constr. rmsd 2.97631e+02 4.94322e+00 1.96129e-04 DD step 17955999 load imb.: force 18.5% Step Time Lambda 17956000 359120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02257e+03 1.20711e+04 2.27020e+01 7.04470e+01 -9.11003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42737e+04 -1.51686e+04 -1.25356e+05 3.11906e+04 -9.41652e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 -4.82045e+01 1.86275e-04 DD step 17956499 load imb.: force 24.4% Step Time Lambda 17956500 359130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98378e+03 1.22384e+04 2.08179e+01 6.36841e+01 -9.14360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47181e+04 -1.53788e+04 -1.26226e+05 3.16138e+04 -9.46124e+04 Temperature Pressure (bar) Constr. rmsd 3.02401e+02 -1.06853e+02 1.95719e-04 DD step 17956999 load imb.: force 19.1% Step Time Lambda 17957000 359140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09574e+03 1.24147e+04 3.32756e+01 5.74505e+01 -9.13902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51123e+04 -1.54335e+04 -1.26335e+05 3.15634e+04 -9.47715e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 4.97696e+01 1.99614e-04 DD step 17957499 load imb.: force 20.0% Step Time Lambda 17957500 359150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98924e+03 1.24187e+04 2.78135e+01 6.24595e+01 -9.09334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52638e+04 -1.53101e+04 -1.26009e+05 3.08615e+04 -9.51475e+04 Temperature Pressure (bar) Constr. rmsd 2.95206e+02 -1.62269e+01 1.89943e-04 DD step 17957999 load imb.: force 19.3% Step Time Lambda 17958000 359160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13684e+03 1.24412e+04 3.09294e+01 5.76875e+01 -9.13318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53995e+04 -1.54406e+04 -1.26505e+05 3.18387e+04 -9.46666e+04 Temperature Pressure (bar) Constr. rmsd 3.04552e+02 7.43033e+01 2.00433e-04 DD step 17958499 load imb.: force 20.2% Step Time Lambda 17958500 359170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17764e+03 1.23158e+04 4.85319e+01 5.20825e+01 -9.13241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49859e+04 -1.53230e+04 -1.26039e+05 3.18174e+04 -9.42216e+04 Temperature Pressure (bar) Constr. rmsd 3.04349e+02 6.78866e+01 2.04086e-04 DD step 17958999 load imb.: force 21.6% Step Time Lambda 17959000 359180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92459e+03 1.22429e+04 4.11193e+01 6.72616e+01 -9.07738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50401e+04 -1.51018e+04 -1.25640e+05 3.14861e+04 -9.41537e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 -2.08188e+01 2.01593e-04 DD step 17959499 load imb.: force 24.0% Step Time Lambda 17959500 359190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15749e+03 1.24396e+04 2.70638e+01 5.68097e+01 -9.13197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52522e+04 -1.54104e+04 -1.26301e+05 3.17530e+04 -9.45484e+04 Temperature Pressure (bar) Constr. rmsd 3.03733e+02 -2.39711e+01 2.09856e-04 DD step 17959999 load imb.: force 24.0% Step Time Lambda 17960000 359200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94558e+03 1.22906e+04 2.87828e+01 5.86114e+01 -9.09854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53940e+04 -1.52482e+04 -1.26304e+05 3.19188e+04 -9.43852e+04 Temperature Pressure (bar) Constr. rmsd 3.05318e+02 2.25354e+01 1.97825e-04 DD step 17960499 load imb.: force 23.5% Step Time Lambda 17960500 359210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03204e+03 1.22695e+04 4.88981e+01 4.72219e+01 -9.09344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45894e+04 -1.52363e+04 -1.25362e+05 3.11849e+04 -9.41775e+04 Temperature Pressure (bar) Constr. rmsd 2.98299e+02 3.25697e+01 1.97730e-04 DD step 17960999 load imb.: force 17.5% Step Time Lambda 17961000 359220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94850e+03 1.22761e+04 1.78004e+01 7.00635e+01 -9.12452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49114e+04 -1.54707e+04 -1.26315e+05 3.08689e+04 -9.54460e+04 Temperature Pressure (bar) Constr. rmsd 2.95276e+02 -8.00541e+01 1.92578e-04 DD step 17961499 load imb.: force 21.5% Step Time Lambda 17961500 359230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78620e+03 1.21205e+04 2.96696e+01 4.76273e+01 -9.16478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44019e+04 -1.51639e+04 -1.26230e+05 3.12691e+04 -9.49604e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 -7.15019e+01 1.86223e-04 DD step 17961999 load imb.: force 25.6% Step Time Lambda 17962000 359240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87251e+03 1.21834e+04 2.19752e+01 4.83666e+01 -9.13806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48543e+04 -1.51909e+04 -1.26300e+05 3.12418e+04 -9.50578e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 1.26227e+01 1.99845e-04 DD step 17962499 load imb.: force 19.8% Step Time Lambda 17962500 359250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14676e+03 1.23356e+04 2.06166e+01 4.84399e+01 -9.11935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46502e+04 -1.53483e+04 -1.25641e+05 3.17711e+04 -9.38695e+04 Temperature Pressure (bar) Constr. rmsd 3.03906e+02 3.91919e+01 2.07208e-04 DD step 17962999 load imb.: force 18.7% Step Time Lambda 17963000 359260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07655e+03 1.20755e+04 2.96877e+01 6.53495e+01 -9.12124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43720e+04 -1.50044e+04 -1.25342e+05 3.13210e+04 -9.40206e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 4.10121e+01 2.05854e-04 DD step 17963499 load imb.: force 17.5% Step Time Lambda 17963500 359270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86789e+03 1.23570e+04 3.39968e+01 8.26899e+01 -9.11927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46263e+04 -1.52863e+04 -1.25764e+05 3.15323e+04 -9.42315e+04 Temperature Pressure (bar) Constr. rmsd 3.01622e+02 -2.42844e+01 2.13405e-04 DD step 17963999 load imb.: force 23.6% Step Time Lambda 17964000 359280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04822e+03 1.19976e+04 4.08134e+01 4.25440e+01 -9.14503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42757e+04 -1.52326e+04 -1.25829e+05 3.15601e+04 -9.42693e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 -4.57289e+00 1.91387e-04 DD step 17964499 load imb.: force 19.1% Step Time Lambda 17964500 359290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05473e+03 1.23140e+04 2.67861e+01 5.94424e+01 -9.12608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53935e+04 -1.54078e+04 -1.26607e+05 3.10136e+04 -9.55935e+04 Temperature Pressure (bar) Constr. rmsd 2.96660e+02 -7.18269e+00 1.91113e-04 DD step 17964999 load imb.: force 18.5% Step Time Lambda 17965000 359300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96015e+03 1.23376e+04 4.02196e+01 5.56751e+01 -9.14211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47763e+04 -1.53120e+04 -1.26116e+05 3.14703e+04 -9.46454e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 -3.27005e+01 1.99017e-04 DD step 17965499 load imb.: force 19.6% Step Time Lambda 17965500 359310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94392e+03 1.22806e+04 5.22832e+01 6.93874e+01 -9.10375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49163e+04 -1.51362e+04 -1.25744e+05 3.18530e+04 -9.38908e+04 Temperature Pressure (bar) Constr. rmsd 3.04690e+02 3.92476e+01 2.10423e-04 DD step 17965999 load imb.: force 20.3% Step Time Lambda 17966000 359320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02788e+03 1.21408e+04 4.07838e+01 7.24993e+01 -9.16370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43715e+04 -1.52088e+04 -1.25935e+05 3.17455e+04 -9.41899e+04 Temperature Pressure (bar) Constr. rmsd 3.03662e+02 -1.28236e+02 2.02883e-04 DD step 17966499 load imb.: force 21.2% Step Time Lambda 17966500 359330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06867e+03 1.24022e+04 3.26168e+01 6.51294e+01 -9.16420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45992e+04 -1.54485e+04 -1.26121e+05 3.11083e+04 -9.50128e+04 Temperature Pressure (bar) Constr. rmsd 2.97566e+02 -6.83874e+01 2.03071e-04 DD step 17966999 load imb.: force 19.1% Step Time Lambda 17967000 359340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02089e+03 1.20630e+04 2.90094e+01 5.58659e+01 -9.12822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45758e+04 -1.51483e+04 -1.25838e+05 3.11744e+04 -9.46631e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 6.33987e+01 1.98657e-04 DD step 17967499 load imb.: force 19.0% Step Time Lambda 17967500 359350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03152e+03 1.20399e+04 4.10761e+01 7.32445e+01 -9.08936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42914e+04 -1.51659e+04 -1.25165e+05 3.16756e+04 -9.34896e+04 Temperature Pressure (bar) Constr. rmsd 3.02992e+02 3.80994e+01 2.02680e-04 DD step 17967999 load imb.: force 18.3% Step Time Lambda 17968000 359360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09816e+03 1.21915e+04 4.13917e+01 7.47345e+01 -9.14937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45560e+04 -1.53110e+04 -1.25955e+05 3.13485e+04 -9.46065e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 6.24950e+01 1.95511e-04 DD step 17968499 load imb.: force 19.3% Step Time Lambda 17968500 359370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93305e+03 1.21998e+04 2.51681e+01 5.70027e+01 -9.09525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45490e+04 -1.51628e+04 -1.25449e+05 3.13366e+04 -9.41127e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 4.26669e+01 2.03752e-04 DD step 17968999 load imb.: force 18.7% Step Time Lambda 17969000 359380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01319e+03 1.23381e+04 3.34061e+01 6.79454e+01 -9.12873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43091e+04 -1.52423e+04 -1.25386e+05 3.12323e+04 -9.41538e+04 Temperature Pressure (bar) Constr. rmsd 2.98752e+02 4.28827e+00 1.99802e-04 DD step 17969499 load imb.: force 18.8% Step Time Lambda 17969500 359390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07666e+03 1.22616e+04 2.69362e+01 8.19971e+01 -9.08675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48501e+04 -1.52741e+04 -1.25545e+05 3.15612e+04 -9.39834e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 -1.35112e+02 2.05042e-04 DD step 17969999 load imb.: force 20.8% Step Time Lambda 17970000 359400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15563e+03 1.21013e+04 6.48677e+01 7.02805e+01 -9.12602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45465e+04 -1.51983e+04 -1.25613e+05 3.13815e+04 -9.42314e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 -7.70563e+00 1.84169e-04 DD step 17970499 load imb.: force 21.1% Step Time Lambda 17970500 359410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88016e+03 1.23288e+04 6.70228e+01 4.70111e+01 -9.09286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51374e+04 -1.52588e+04 -1.26002e+05 3.12047e+04 -9.47971e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 1.03618e+01 1.92191e-04 DD step 17970999 load imb.: force 19.6% Step Time Lambda 17971000 359420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03961e+03 1.20450e+04 2.83454e+01 7.47745e+01 -9.11191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41353e+04 -1.51365e+04 -1.25203e+05 3.08578e+04 -9.43454e+04 Temperature Pressure (bar) Constr. rmsd 2.95170e+02 -1.15323e+01 1.83231e-04 DD step 17971499 load imb.: force 19.6% Step Time Lambda 17971500 359430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20906e+03 1.22810e+04 4.12459e+01 7.05897e+01 -9.12693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48722e+04 -1.53707e+04 -1.25910e+05 3.12238e+04 -9.46865e+04 Temperature Pressure (bar) Constr. rmsd 2.98671e+02 -4.77153e+01 1.99012e-04 DD step 17971999 load imb.: force 20.0% Step Time Lambda 17972000 359440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13213e+03 1.22022e+04 2.98370e+01 5.44810e+01 -9.12240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56747e+04 -1.52476e+04 -1.26728e+05 3.13720e+04 -9.53557e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 5.27723e+01 1.85537e-04 DD step 17972499 load imb.: force 18.1% Step Time Lambda 17972500 359450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94001e+03 1.23505e+04 2.76333e+01 5.80948e+01 -9.12502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51176e+04 -1.52535e+04 -1.26245e+05 3.02350e+04 -9.60100e+04 Temperature Pressure (bar) Constr. rmsd 2.89212e+02 2.28917e+01 1.86726e-04 DD step 17972999 load imb.: force 18.3% Step Time Lambda 17973000 359460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23117e+03 1.21889e+04 3.20759e+01 4.44534e+01 -9.05092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46667e+04 -1.52451e+04 -1.24924e+05 3.09456e+04 -9.39788e+04 Temperature Pressure (bar) Constr. rmsd 2.96010e+02 -1.99711e+01 1.85548e-04 DD step 17973499 load imb.: force 17.6% Step Time Lambda 17973500 359470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15381e+03 1.25430e+04 4.55454e+01 5.66376e+01 -9.13190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48096e+04 -1.53784e+04 -1.25708e+05 3.11839e+04 -9.45241e+04 Temperature Pressure (bar) Constr. rmsd 2.98289e+02 1.29206e+01 1.98031e-04 DD step 17973999 load imb.: force 19.7% Step Time Lambda 17974000 359480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22014e+03 1.21293e+04 3.83680e+01 7.55206e+01 -9.14247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44039e+04 -1.52712e+04 -1.25636e+05 3.16162e+04 -9.40203e+04 Temperature Pressure (bar) Constr. rmsd 3.02424e+02 2.78874e+01 2.06215e-04 DD step 17974499 load imb.: force 20.6% Step Time Lambda 17974500 359490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00539e+03 1.23006e+04 3.28666e+01 6.36244e+01 -9.11263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46813e+04 -1.52696e+04 -1.25675e+05 3.19718e+04 -9.37030e+04 Temperature Pressure (bar) Constr. rmsd 3.05826e+02 4.96515e+01 2.09627e-04 DD step 17974999 load imb.: force 21.3% Step Time Lambda 17975000 359500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91961e+03 1.22430e+04 2.19201e+01 7.18360e+01 -9.11665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45544e+04 -1.51074e+04 -1.25572e+05 3.19381e+04 -9.36338e+04 Temperature Pressure (bar) Constr. rmsd 3.05504e+02 -5.27907e+01 2.00231e-04 DD step 17975499 load imb.: force 17.2% Step Time Lambda 17975500 359510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18415e+03 1.24073e+04 4.49421e+01 6.55322e+01 -9.11140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51300e+04 -1.51487e+04 -1.25691e+05 3.17519e+04 -9.39389e+04 Temperature Pressure (bar) Constr. rmsd 3.03722e+02 -4.33590e+01 1.90215e-04 DD step 17975999 load imb.: force 20.5% Step Time Lambda 17976000 359520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17839e+03 1.23435e+04 2.44262e+01 5.84117e+01 -9.12853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48291e+04 -1.52404e+04 -1.25750e+05 3.16020e+04 -9.41480e+04 Temperature Pressure (bar) Constr. rmsd 3.02289e+02 9.29179e+01 1.97662e-04 DD step 17976499 load imb.: force 19.5% Step Time Lambda 17976500 359530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18968e+03 1.23009e+04 4.49259e+01 7.88672e+01 -9.13538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46442e+04 -1.52454e+04 -1.25629e+05 3.13293e+04 -9.42997e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 -4.98844e+00 1.97538e-04 DD step 17976999 load imb.: force 21.2% Step Time Lambda 17977000 359540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04716e+03 1.23847e+04 2.80025e+01 8.38640e+01 -9.13681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51570e+04 -1.53069e+04 -1.26288e+05 3.11406e+04 -9.51477e+04 Temperature Pressure (bar) Constr. rmsd 2.97875e+02 6.01214e+01 1.96928e-04 DD step 17977499 load imb.: force 21.8% Step Time Lambda 17977500 359550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13199e+03 1.22394e+04 3.57415e+01 6.97365e+01 -9.19188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49386e+04 -1.52599e+04 -1.26640e+05 3.17486e+04 -9.48917e+04 Temperature Pressure (bar) Constr. rmsd 3.03691e+02 -5.14035e+01 1.93733e-04 DD step 17977999 load imb.: force 21.3% Step Time Lambda 17978000 359560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11535e+03 1.22170e+04 3.18358e+01 5.60132e+01 -9.16273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57393e+04 -1.53426e+04 -1.27289e+05 3.14409e+04 -9.58482e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 -1.29047e+01 1.86745e-04 DD step 17978499 load imb.: force 16.5% Step Time Lambda 17978500 359570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12523e+03 1.23216e+04 5.76803e+01 6.52853e+01 -9.12259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51915e+04 -1.52783e+04 -1.26126e+05 3.12052e+04 -9.49208e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 -4.04797e-01 2.08713e-04 DD step 17978999 load imb.: force 17.9% Step Time Lambda 17979000 359580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25764e+03 1.23307e+04 2.66983e+01 7.85886e+01 -9.14267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47718e+04 -1.52955e+04 -1.25800e+05 3.10985e+04 -9.47019e+04 Temperature Pressure (bar) Constr. rmsd 2.97472e+02 2.87993e+01 1.84280e-04 DD step 17979499 load imb.: force 18.4% Step Time Lambda 17979500 359590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21647e+03 1.23148e+04 2.71459e+01 5.24677e+01 -9.16190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52490e+04 -1.52361e+04 -1.26493e+05 3.12708e+04 -9.52224e+04 Temperature Pressure (bar) Constr. rmsd 2.99121e+02 -1.15043e+02 1.95773e-04 DD step 17979999 load imb.: force 19.8% Step Time Lambda 17980000 359600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19457e+03 1.24584e+04 1.24728e+01 7.04475e+01 -9.18624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53693e+04 -1.53906e+04 -1.26887e+05 3.10139e+04 -9.58726e+04 Temperature Pressure (bar) Constr. rmsd 2.96663e+02 3.16539e+01 1.86784e-04 DD step 17980499 load imb.: force 19.0% Step Time Lambda 17980500 359610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06237e+03 1.21136e+04 2.83531e+01 6.29706e+01 -9.08467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44896e+04 -1.51073e+04 -1.25176e+05 3.11604e+04 -9.40158e+04 Temperature Pressure (bar) Constr. rmsd 2.98065e+02 -7.65083e+01 1.92972e-04 DD step 17980999 load imb.: force 19.3% Step Time Lambda 17981000 359620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16526e+03 1.23411e+04 2.81920e+01 5.79564e+01 -9.11910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54351e+04 -1.52456e+04 -1.26279e+05 3.14582e+04 -9.48209e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 4.79329e+01 1.96568e-04 DD step 17981499 load imb.: force 19.7% Step Time Lambda 17981500 359630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15729e+03 1.23876e+04 2.82235e+01 7.18427e+01 -9.09239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49472e+04 -1.52881e+04 -1.25514e+05 3.12667e+04 -9.42476e+04 Temperature Pressure (bar) Constr. rmsd 2.99081e+02 5.17575e+01 2.02014e-04 DD step 17981999 load imb.: force 19.1% Step Time Lambda 17982000 359640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03692e+03 1.23439e+04 3.61327e+01 6.94107e+01 -9.10131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54214e+04 -1.53134e+04 -1.26262e+05 3.15094e+04 -9.47522e+04 Temperature Pressure (bar) Constr. rmsd 3.01403e+02 -1.28829e+01 1.90905e-04 DD step 17982499 load imb.: force 19.5% Step Time Lambda 17982500 359650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08450e+03 1.21616e+04 3.42081e+01 5.49800e+01 -9.14538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49245e+04 -1.51956e+04 -1.26239e+05 3.13004e+04 -9.49381e+04 Temperature Pressure (bar) Constr. rmsd 2.99404e+02 -2.63138e+01 1.95680e-04 DD step 17982999 load imb.: force 20.7% Step Time Lambda 17983000 359660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20023e+03 1.23754e+04 2.60806e+01 6.61256e+01 -9.14806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52900e+04 -1.52984e+04 -1.26401e+05 3.11250e+04 -9.52762e+04 Temperature Pressure (bar) Constr. rmsd 2.97726e+02 -4.84717e+01 1.92753e-04 DD step 17983499 load imb.: force 21.7% Step Time Lambda 17983500 359670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04486e+03 1.23400e+04 1.92340e+01 7.24850e+01 -9.08120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51493e+04 -1.52198e+04 -1.25705e+05 3.12503e+04 -9.44543e+04 Temperature Pressure (bar) Constr. rmsd 2.98924e+02 -3.31169e+01 2.01667e-04 DD step 17983999 load imb.: force 16.4% Step Time Lambda 17984000 359680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03809e+03 1.22959e+04 2.96769e+01 6.16527e+01 -9.12048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47990e+04 -1.52231e+04 -1.25801e+05 3.16296e+04 -9.41719e+04 Temperature Pressure (bar) Constr. rmsd 3.02553e+02 -1.04512e+01 2.02921e-04 DD step 17984499 load imb.: force 20.3% Step Time Lambda 17984500 359690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87788e+03 1.21870e+04 2.83162e+01 5.60154e+01 -9.09587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51354e+04 -1.50536e+04 -1.25999e+05 3.12226e+04 -9.47760e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 4.40511e+01 2.14742e-04 DD step 17984999 load imb.: force 19.3% Step Time Lambda 17985000 359700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17415e+03 1.23676e+04 3.22802e+01 5.04941e+01 -9.15481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49903e+04 -1.54278e+04 -1.26342e+05 3.13969e+04 -9.49446e+04 Temperature Pressure (bar) Constr. rmsd 3.00327e+02 3.51654e+01 1.88613e-04 DD step 17985499 load imb.: force 21.0% Step Time Lambda 17985500 359710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12660e+03 1.21980e+04 1.65790e+01 8.60921e+01 -9.18182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48099e+04 -1.52161e+04 -1.26417e+05 3.14024e+04 -9.50145e+04 Temperature Pressure (bar) Constr. rmsd 3.00379e+02 2.17264e+01 1.87256e-04 DD step 17985999 load imb.: force 18.6% Step Time Lambda 17986000 359720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23840e+03 1.19986e+04 2.02654e+01 5.63116e+01 -9.13669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41745e+04 -1.49845e+04 -1.25212e+05 3.16243e+04 -9.35881e+04 Temperature Pressure (bar) Constr. rmsd 3.02502e+02 3.70406e+01 1.98733e-04 DD step 17986499 load imb.: force 18.4% Step Time Lambda 17986500 359730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25026e+03 1.22497e+04 3.32790e+01 7.54175e+01 -9.16186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39296e+04 -1.51215e+04 -1.25061e+05 3.12206e+04 -9.38404e+04 Temperature Pressure (bar) Constr. rmsd 2.98640e+02 -3.09922e+01 2.04103e-04 DD step 17986999 load imb.: force 18.9% Step Time Lambda 17987000 359740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91761e+03 1.23272e+04 4.29766e+01 4.46676e+01 -9.07034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47578e+04 -1.50647e+04 -1.25193e+05 3.12901e+04 -9.39033e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 -8.75636e+01 1.92266e-04 DD step 17987499 load imb.: force 22.6% Step Time Lambda 17987500 359750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86162e+03 1.23542e+04 3.33383e+01 7.57700e+01 -9.13233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51438e+04 -1.52710e+04 -1.26413e+05 3.09027e+04 -9.55105e+04 Temperature Pressure (bar) Constr. rmsd 2.95599e+02 3.37861e+00 1.90149e-04 DD step 17987999 load imb.: force 21.0% Step Time Lambda 17988000 359760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03992e+03 1.21758e+04 1.68880e+01 7.96341e+01 -9.12636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46466e+04 -1.51995e+04 -1.25797e+05 3.13128e+04 -9.44847e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 5.17055e+01 1.90253e-04 DD step 17988499 load imb.: force 19.9% Step Time Lambda 17988500 359770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14411e+03 1.22439e+04 4.43025e+01 7.69364e+01 -9.12458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54263e+04 -1.53441e+04 -1.26507e+05 3.13522e+04 -9.51547e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 6.43038e+01 1.93532e-04 DD step 17988999 load imb.: force 20.0% Step Time Lambda 17989000 359780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08798e+03 1.24148e+04 2.92906e+01 5.91996e+01 -9.12048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51511e+04 -1.52471e+04 -1.26012e+05 3.14468e+04 -9.45650e+04 Temperature Pressure (bar) Constr. rmsd 3.00804e+02 -7.11539e+01 1.97354e-04 DD step 17989499 load imb.: force 18.7% Step Time Lambda 17989500 359790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05664e+03 1.23427e+04 2.68357e+01 8.13164e+01 -9.09961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50484e+04 -1.53148e+04 -1.25852e+05 3.10719e+04 -9.47799e+04 Temperature Pressure (bar) Constr. rmsd 2.97218e+02 5.81903e+01 2.01370e-04 DD step 17989999 load imb.: force 21.3% Step Time Lambda 17990000 359800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07444e+03 1.19199e+04 3.44197e+01 8.37385e+01 -9.13371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41178e+04 -1.50099e+04 -1.25352e+05 3.20730e+04 -9.32793e+04 Temperature Pressure (bar) Constr. rmsd 3.06794e+02 4.42549e+00 2.04275e-04 DD step 17990499 load imb.: force 22.7% Step Time Lambda 17990500 359810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91397e+03 1.21108e+04 3.51429e+01 7.40462e+01 -9.09533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45451e+04 -1.52121e+04 -1.25576e+05 3.17861e+04 -9.37903e+04 Temperature Pressure (bar) Constr. rmsd 3.04050e+02 2.43287e+01 1.95661e-04 DD step 17990999 load imb.: force 20.1% Step Time Lambda 17991000 359820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93378e+03 1.22617e+04 2.77219e+01 6.63234e+01 -9.09094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47689e+04 -1.52248e+04 -1.25614e+05 3.15627e+04 -9.40510e+04 Temperature Pressure (bar) Constr. rmsd 3.01912e+02 -5.97508e+01 2.15637e-04 DD step 17991499 load imb.: force 16.4% Step Time Lambda 17991500 359830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06185e+03 1.21045e+04 2.77967e+01 7.87269e+01 -9.20619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40234e+04 -1.51217e+04 -1.25934e+05 3.13257e+04 -9.46084e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 -5.80725e+01 2.09348e-04 DD step 17991999 load imb.: force 20.2% Step Time Lambda 17992000 359840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11572e+03 1.20972e+04 4.22864e+01 6.08468e+01 -9.17710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42547e+04 -1.50362e+04 -1.25746e+05 3.15414e+04 -9.42045e+04 Temperature Pressure (bar) Constr. rmsd 3.01709e+02 -6.99101e+01 1.83207e-04 DD step 17992499 load imb.: force 15.7% Step Time Lambda 17992500 359850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06390e+03 1.22897e+04 2.42163e+01 7.42820e+01 -9.12965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44538e+04 -1.52340e+04 -1.25532e+05 3.10014e+04 -9.45309e+04 Temperature Pressure (bar) Constr. rmsd 2.96543e+02 -6.16053e+01 1.87396e-04 DD step 17992999 load imb.: force 20.5% Step Time Lambda 17993000 359860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05425e+03 1.23516e+04 4.12653e+01 8.36979e+01 -9.13947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47737e+04 -1.52943e+04 -1.25932e+05 3.15846e+04 -9.43473e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 -3.88115e+01 2.08488e-04 DD step 17993499 load imb.: force 20.7% Step Time Lambda 17993500 359870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86961e+03 1.25501e+04 3.57215e+01 6.53438e+01 -9.05014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58942e+04 -1.52523e+04 -1.26127e+05 3.12996e+04 -9.48277e+04 Temperature Pressure (bar) Constr. rmsd 2.99396e+02 1.27975e+02 1.93491e-04 DD step 17993999 load imb.: force 18.4% Step Time Lambda 17994000 359880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95628e+03 1.22016e+04 2.90365e+01 7.13765e+01 -9.13431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47516e+04 -1.52036e+04 -1.26040e+05 3.12239e+04 -9.48160e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 -5.41318e+01 2.07720e-04 DD step 17994499 load imb.: force 19.8% Step Time Lambda 17994500 359890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02575e+03 1.22751e+04 3.31752e+01 7.19831e+01 -9.15676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52767e+04 -1.52102e+04 -1.26648e+05 3.13900e+04 -9.52585e+04 Temperature Pressure (bar) Constr. rmsd 3.00261e+02 -1.09358e+01 1.89359e-04 DD step 17994999 load imb.: force 19.0% Step Time Lambda 17995000 359900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13693e+03 1.23673e+04 3.65767e+01 8.32671e+01 -9.11084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45126e+04 -1.53482e+04 -1.25345e+05 3.12281e+04 -9.41169e+04 Temperature Pressure (bar) Constr. rmsd 2.98712e+02 -5.71558e+00 1.91648e-04 DD step 17995499 load imb.: force 18.1% Step Time Lambda 17995500 359910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94038e+03 1.21647e+04 2.88008e+01 7.46488e+01 -9.10947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50120e+04 -1.53263e+04 -1.26225e+05 3.10511e+04 -9.51734e+04 Temperature Pressure (bar) Constr. rmsd 2.97019e+02 -8.96611e+00 1.90379e-04 DD step 17995999 load imb.: force 19.0% Step Time Lambda 17996000 359920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89514e+03 1.20462e+04 2.73479e+01 5.46768e+01 -9.05689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46964e+04 -1.51146e+04 -1.25357e+05 3.15259e+04 -9.38307e+04 Temperature Pressure (bar) Constr. rmsd 3.01560e+02 6.50131e+01 1.96476e-04 DD step 17996499 load imb.: force 19.6% Step Time Lambda 17996500 359930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15450e+03 1.20715e+04 4.09607e+01 4.86343e+01 -9.11107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43373e+04 -1.52373e+04 -1.25370e+05 3.12978e+04 -9.40718e+04 Temperature Pressure (bar) Constr. rmsd 2.99379e+02 1.35310e+01 2.01621e-04 DD step 17996999 load imb.: force 19.3% Step Time Lambda 17997000 359940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03673e+03 1.23583e+04 3.94122e+01 6.64344e+01 -9.09304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49140e+04 -1.52921e+04 -1.25636e+05 3.14362e+04 -9.41995e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 -1.00071e+02 1.93288e-04 DD step 17997499 load imb.: force 18.7% Step Time Lambda 17997500 359950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09894e+03 1.22822e+04 3.87915e+01 8.96465e+01 -9.07310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.52608e+04 -1.25244e+05 3.12823e+04 -9.39617e+04 Temperature Pressure (bar) Constr. rmsd 2.99230e+02 1.25157e+01 1.95106e-04 DD step 17997999 load imb.: force 21.1% Step Time Lambda 17998000 359960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20484e+03 1.22311e+04 2.73530e+01 6.28502e+01 -9.12781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42760e+04 -1.53808e+04 -1.25409e+05 3.13518e+04 -9.40570e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 8.35914e+01 1.93645e-04 DD step 17998499 load imb.: force 18.1% Step Time Lambda 17998500 359970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23333e+03 1.21830e+04 4.22534e+01 7.89810e+01 -9.15900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45582e+04 -1.52881e+04 -1.25899e+05 3.21333e+04 -9.37654e+04 Temperature Pressure (bar) Constr. rmsd 3.07370e+02 -5.11143e+01 2.09241e-04 DD step 17998999 load imb.: force 21.4% Step Time Lambda 17999000 359980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01216e+03 1.23557e+04 1.71507e+01 7.20883e+01 -9.11180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50658e+04 -1.52969e+04 -1.26024e+05 3.16015e+04 -9.44222e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 -5.17644e+01 2.01204e-04 DD step 17999499 load imb.: force 22.1% Step Time Lambda 17999500 359990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35038e+03 1.21830e+04 3.60360e+01 5.61086e+01 -9.11650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47753e+04 -1.53675e+04 -1.25682e+05 3.11764e+04 -9.45058e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 -1.02826e+02 1.83342e-04 DD step 17999999 load imb.: force 20.1% Step Time Lambda 18000000 360000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23957e+03 1.23524e+04 4.14830e+01 5.80212e+01 -9.13370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49732e+04 -1.53287e+04 -1.25947e+05 3.14081e+04 -9.45393e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 2.78689e+01 1.89348e-04 DD step 18000499 load imb.: force 22.8% Step Time Lambda 18000500 360010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18549e+03 1.23170e+04 4.70748e+01 6.47950e+01 -9.12480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50545e+04 -1.53085e+04 -1.25997e+05 3.16307e+04 -9.43659e+04 Temperature Pressure (bar) Constr. rmsd 3.02563e+02 -7.13905e+00 1.95112e-04 DD step 18000999 load imb.: force 21.3% Step Time Lambda 18001000 360020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17190e+03 1.20684e+04 2.67731e+01 7.06062e+01 -9.15946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41101e+04 -1.50943e+04 -1.25461e+05 3.15031e+04 -9.39582e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 -1.72773e+01 1.89802e-04 DD step 18001499 load imb.: force 18.4% Step Time Lambda 18001500 360030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17449e+03 1.22655e+04 2.79397e+01 7.54022e+01 -9.10044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48855e+04 -1.53877e+04 -1.25734e+05 3.14034e+04 -9.43309e+04 Temperature Pressure (bar) Constr. rmsd 3.00388e+02 8.58556e+00 1.96736e-04 DD step 18001999 load imb.: force 17.9% Step Time Lambda 18002000 360040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06344e+03 1.23487e+04 1.69765e+01 6.90363e+01 -9.11246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47194e+04 -1.53088e+04 -1.25655e+05 3.06042e+04 -9.50504e+04 Temperature Pressure (bar) Constr. rmsd 2.92745e+02 -5.01948e+01 1.95622e-04 DD step 18002499 load imb.: force 18.8% Step Time Lambda 18002500 360050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02153e+03 1.21237e+04 2.02231e+01 6.32990e+01 -9.12742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42451e+04 -1.50635e+04 -1.25354e+05 3.11029e+04 -9.42512e+04 Temperature Pressure (bar) Constr. rmsd 2.97515e+02 -3.31636e+01 1.98995e-04 DD step 18002999 load imb.: force 18.6% Step Time Lambda 18003000 360060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05849e+03 1.22243e+04 2.54934e+01 6.11291e+01 -9.13180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43383e+04 -1.51603e+04 -1.25447e+05 3.13568e+04 -9.40903e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 -2.76569e+01 2.01597e-04 DD step 18003499 load imb.: force 21.4% Step Time Lambda 18003500 360070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05000e+03 1.22578e+04 3.16531e+01 6.81126e+01 -9.14662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48872e+04 -1.52391e+04 -1.26185e+05 3.12328e+04 -9.49521e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 -2.58762e+01 1.98815e-04 DD step 18003999 load imb.: force 20.4% Step Time Lambda 18004000 360080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92942e+03 1.26803e+04 4.57561e+01 7.61188e+01 -9.07170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54682e+04 -1.53004e+04 -1.25754e+05 3.10468e+04 -9.47072e+04 Temperature Pressure (bar) Constr. rmsd 2.96978e+02 -4.20365e+01 1.90858e-04 DD step 18004499 load imb.: force 23.6% Step Time Lambda 18004500 360090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99560e+03 1.23990e+04 3.57093e+01 6.54624e+01 -9.09201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50749e+04 -1.52460e+04 -1.25745e+05 3.13476e+04 -9.43976e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 -6.91730e+01 2.15089e-04 DD step 18004999 load imb.: force 17.6% Step Time Lambda 18005000 360100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94989e+03 1.23409e+04 3.20205e+01 7.14868e+01 -9.11674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49018e+04 -1.54498e+04 -1.26125e+05 3.15264e+04 -9.45983e+04 Temperature Pressure (bar) Constr. rmsd 3.01565e+02 6.00784e+01 1.88244e-04 DD step 18005499 load imb.: force 19.8% Step Time Lambda 18005500 360110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99815e+03 1.21808e+04 2.88420e+01 7.84696e+01 -9.12748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45504e+04 -1.53285e+04 -1.25867e+05 3.13367e+04 -9.45308e+04 Temperature Pressure (bar) Constr. rmsd 2.99751e+02 -6.57354e+00 2.01922e-04 DD step 18005999 load imb.: force 17.3% Step Time Lambda 18006000 360120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11182e+03 1.21727e+04 4.55018e+01 4.63521e+01 -9.14881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44640e+04 -1.51690e+04 -1.25745e+05 3.10416e+04 -9.47032e+04 Temperature Pressure (bar) Constr. rmsd 2.96928e+02 3.26345e+00 1.91233e-04 DD step 18006499 load imb.: force 19.6% Step Time Lambda 18006500 360130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98254e+03 1.22924e+04 3.59517e+01 8.97569e+01 -9.07754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48946e+04 -1.53107e+04 -1.25580e+05 3.15810e+04 -9.39990e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 1.01412e+02 1.93760e-04 DD step 18006999 load imb.: force 17.5% Step Time Lambda 18007000 360140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01574e+03 1.23255e+04 2.54545e+01 5.16725e+01 -9.08662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49167e+04 -1.51259e+04 -1.25491e+05 3.16510e+04 -9.38395e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 8.99384e+01 1.96091e-04 DD step 18007499 load imb.: force 20.8% Step Time Lambda 18007500 360150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80024e+03 1.22108e+04 2.39816e+01 5.59903e+01 -9.10230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47405e+04 -1.51918e+04 -1.25864e+05 3.14036e+04 -9.44608e+04 Temperature Pressure (bar) Constr. rmsd 3.00390e+02 -2.76190e+01 2.05767e-04 DD step 18007999 load imb.: force 24.2% Step Time Lambda 18008000 360160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28016e+03 1.21868e+04 3.65718e+01 4.83940e+01 -9.10852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46462e+04 -1.53726e+04 -1.25552e+05 3.15288e+04 -9.40232e+04 Temperature Pressure (bar) Constr. rmsd 3.01589e+02 1.94330e+01 1.96726e-04 DD step 18008499 load imb.: force 24.0% Step Time Lambda 18008500 360170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10457e+03 1.23057e+04 3.91312e+01 5.07929e+01 -9.12370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48175e+04 -1.53213e+04 -1.25876e+05 3.15600e+04 -9.43156e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 9.21211e+00 1.98856e-04 DD step 18008999 load imb.: force 23.4% Step Time Lambda 18009000 360180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89904e+03 1.24142e+04 3.43774e+01 3.34066e+01 -9.10723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45473e+04 -1.51379e+04 -1.25376e+05 3.13730e+04 -9.40035e+04 Temperature Pressure (bar) Constr. rmsd 3.00098e+02 -8.39044e+00 1.92730e-04 DD step 18009499 load imb.: force 23.9% Step Time Lambda 18009500 360190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85600e+03 1.25192e+04 3.11708e+01 5.37204e+01 -9.11544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48522e+04 -1.52637e+04 -1.25810e+05 3.15761e+04 -9.42341e+04 Temperature Pressure (bar) Constr. rmsd 3.02041e+02 5.56385e+00 1.87235e-04 DD step 18009999 load imb.: force 19.6% Step Time Lambda 18010000 360200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88156e+03 1.21575e+04 3.32228e+01 6.77043e+01 -9.06733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43145e+04 -1.51736e+04 -1.25021e+05 3.14595e+04 -9.35619e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 4.29184e+01 1.90285e-04 DD step 18010499 load imb.: force 19.1% Step Time Lambda 18010500 360210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14301e+03 1.21791e+04 3.95351e+01 6.31779e+01 -9.11428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46415e+04 -1.52857e+04 -1.25645e+05 3.17527e+04 -9.38925e+04 Temperature Pressure (bar) Constr. rmsd 3.03730e+02 2.70044e+01 1.89425e-04 DD step 18010999 load imb.: force 23.6% Step Time Lambda 18011000 360220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18166e+03 1.22134e+04 3.97347e+01 3.21012e+01 -9.10698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50706e+04 -1.51416e+04 -1.25815e+05 3.15058e+04 -9.43093e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 4.70948e+01 1.97744e-04 DD step 18011499 load imb.: force 20.9% Step Time Lambda 18011500 360230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17869e+03 1.21683e+04 2.33595e+01 4.49218e+01 -9.12556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44947e+04 -1.51575e+04 -1.25493e+05 3.12761e+04 -9.42165e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 -1.84390e-01 1.90217e-04 DD step 18011999 load imb.: force 18.7% Step Time Lambda 18012000 360240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06963e+03 1.22578e+04 3.09246e+01 5.77947e+01 -9.13113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54691e+04 -1.52466e+04 -1.26611e+05 3.13259e+04 -9.52849e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 9.04902e+01 1.98900e-04 DD step 18012499 load imb.: force 18.1% Step Time Lambda 18012500 360250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02340e+03 1.20729e+04 3.20798e+01 6.60993e+01 -9.07245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43324e+04 -1.51903e+04 -1.25053e+05 3.09755e+04 -9.40772e+04 Temperature Pressure (bar) Constr. rmsd 2.96296e+02 2.20424e+01 1.98527e-04 DD step 18012999 load imb.: force 21.2% Step Time Lambda 18013000 360260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80278e+03 1.22565e+04 4.24522e+01 6.14643e+01 -9.09129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47911e+04 -1.52214e+04 -1.25762e+05 3.13547e+04 -9.44075e+04 Temperature Pressure (bar) Constr. rmsd 2.99923e+02 1.99010e+01 1.92832e-04 DD step 18013499 load imb.: force 24.0% Step Time Lambda 18013500 360270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00841e+03 1.21938e+04 2.62125e+01 5.51691e+01 -9.10468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45825e+04 -1.52332e+04 -1.25579e+05 3.15933e+04 -9.39856e+04 Temperature Pressure (bar) Constr. rmsd 3.02205e+02 -2.33054e+01 2.00360e-04 DD step 18013999 load imb.: force 22.5% Step Time Lambda 18014000 360280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09569e+03 1.24561e+04 4.14553e+01 7.11594e+01 -9.04138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53888e+04 -1.54034e+04 -1.25542e+05 3.16076e+04 -9.39340e+04 Temperature Pressure (bar) Constr. rmsd 3.02342e+02 8.49074e+01 1.89646e-04 DD step 18014499 load imb.: force 17.7% Step Time Lambda 18014500 360290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05829e+03 1.24365e+04 3.71383e+01 9.02667e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48931e+04 -1.52573e+04 -1.25542e+05 3.12072e+04 -9.43349e+04 Temperature Pressure (bar) Constr. rmsd 2.98512e+02 -4.31850e+00 1.97014e-04 DD step 18014999 load imb.: force 18.1% Step Time Lambda 18015000 360300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16552e+03 1.24919e+04 4.26560e+01 8.65747e+01 -9.15807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46462e+04 -1.50781e+04 -1.25518e+05 3.16497e+04 -9.38686e+04 Temperature Pressure (bar) Constr. rmsd 3.02745e+02 -4.27021e+01 1.92029e-04 DD step 18015499 load imb.: force 21.4% Step Time Lambda 18015500 360310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12652e+03 1.23520e+04 2.61760e+01 5.66010e+01 -9.07016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47939e+04 -1.53810e+04 -1.25315e+05 3.18911e+04 -9.34242e+04 Temperature Pressure (bar) Constr. rmsd 3.05054e+02 8.68878e+00 2.04658e-04 DD step 18015999 load imb.: force 20.0% Step Time Lambda 18016000 360320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93626e+03 1.23786e+04 3.61221e+01 5.02741e+01 -9.12425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52392e+04 -1.52729e+04 -1.26353e+05 3.10292e+04 -9.53240e+04 Temperature Pressure (bar) Constr. rmsd 2.96810e+02 -1.35347e+00 2.03430e-04 DD step 18016499 load imb.: force 17.8% Step Time Lambda 18016500 360330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23485e+03 1.19501e+04 3.79455e+01 4.95294e+01 -9.07552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45338e+04 -1.52317e+04 -1.25248e+05 3.10744e+04 -9.41738e+04 Temperature Pressure (bar) Constr. rmsd 2.97242e+02 2.32136e+01 1.92997e-04 DD step 18016999 load imb.: force 21.0% Step Time Lambda 18017000 360340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10668e+03 1.23266e+04 3.41870e+01 6.66819e+01 -9.06121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49438e+04 -1.52594e+04 -1.25281e+05 3.15456e+04 -9.37355e+04 Temperature Pressure (bar) Constr. rmsd 3.01749e+02 4.61609e+01 2.00484e-04 DD step 18017499 load imb.: force 21.6% Step Time Lambda 18017500 360350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94193e+03 1.22902e+04 2.71577e+01 5.06070e+01 -9.13195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45175e+04 -1.52445e+04 -1.25772e+05 3.11260e+04 -9.46457e+04 Temperature Pressure (bar) Constr. rmsd 2.97735e+02 5.74604e+01 1.94746e-04 DD step 18017999 load imb.: force 22.7% Step Time Lambda 18018000 360360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97517e+03 1.23303e+04 3.44352e+01 6.06075e+01 -9.09868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52566e+04 -1.52934e+04 -1.26136e+05 3.06551e+04 -9.54812e+04 Temperature Pressure (bar) Constr. rmsd 2.93231e+02 1.10699e+00 1.96691e-04 DD step 18018499 load imb.: force 17.7% Step Time Lambda 18018500 360370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93783e+03 1.20794e+04 2.10934e+01 7.23487e+01 -9.09413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48856e+04 -1.52678e+04 -1.25984e+05 3.13125e+04 -9.46715e+04 Temperature Pressure (bar) Constr. rmsd 2.99519e+02 3.85292e+01 1.84855e-04 DD step 18018999 load imb.: force 22.2% Step Time Lambda 18019000 360380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10419e+03 1.22575e+04 2.69310e+01 6.67224e+01 -9.10905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48756e+04 -1.52543e+04 -1.25765e+05 3.09613e+04 -9.48038e+04 Temperature Pressure (bar) Constr. rmsd 2.96160e+02 -2.47948e+01 1.83429e-04 DD step 18019499 load imb.: force 21.2% Step Time Lambda 18019500 360390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09981e+03 1.24172e+04 2.07369e+01 6.08142e+01 -9.15647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48241e+04 -1.54696e+04 -1.26260e+05 3.07097e+04 -9.55501e+04 Temperature Pressure (bar) Constr. rmsd 2.93753e+02 -1.38101e+02 1.89358e-04 DD step 18019999 load imb.: force 20.0% Step Time Lambda 18020000 360400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98608e+03 1.22759e+04 3.19855e+01 6.98431e+01 -9.09374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50681e+04 -1.53072e+04 -1.25949e+05 3.20933e+04 -9.38557e+04 Temperature Pressure (bar) Constr. rmsd 3.06988e+02 -2.76030e+01 2.02709e-04 DD step 18020499 load imb.: force 18.4% Step Time Lambda 18020500 360410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21824e+03 1.22591e+04 5.10896e+01 5.38394e+01 -9.14797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48327e+04 -1.52166e+04 -1.25947e+05 3.13346e+04 -9.46120e+04 Temperature Pressure (bar) Constr. rmsd 2.99731e+02 -1.38345e+02 1.98212e-04 DD step 18020999 load imb.: force 18.7% Step Time Lambda 18021000 360420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05375e+03 1.23271e+04 4.27841e+01 6.82901e+01 -9.11272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50722e+04 -1.53215e+04 -1.26029e+05 3.17066e+04 -9.43224e+04 Temperature Pressure (bar) Constr. rmsd 3.03289e+02 7.23320e+01 2.02516e-04 DD step 18021499 load imb.: force 20.8% Step Time Lambda 18021500 360430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11551e+03 1.23303e+04 3.33549e+01 5.07231e+01 -9.15104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52170e+04 -1.54074e+04 -1.26605e+05 3.13919e+04 -9.52130e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 6.70274e+00 2.03677e-04 DD step 18021999 load imb.: force 21.0% Step Time Lambda 18022000 360440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99975e+03 1.22872e+04 3.14330e+01 5.10673e+01 -9.10570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52612e+04 -1.53237e+04 -1.26272e+05 3.17644e+04 -9.45080e+04 Temperature Pressure (bar) Constr. rmsd 3.03842e+02 -1.12660e+01 2.08163e-04 DD step 18022499 load imb.: force 17.1% Step Time Lambda 18022500 360450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73406e+03 1.22985e+04 2.08026e+01 6.05794e+01 -9.09409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52708e+04 -1.51396e+04 -1.26237e+05 3.11680e+04 -9.50693e+04 Temperature Pressure (bar) Constr. rmsd 2.98138e+02 2.64676e+00 1.89559e-04 DD step 18022999 load imb.: force 19.6% Step Time Lambda 18023000 360460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04318e+03 1.20834e+04 2.48799e+01 5.71350e+01 -9.15201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45352e+04 -1.51064e+04 -1.25953e+05 3.16102e+04 -9.43429e+04 Temperature Pressure (bar) Constr. rmsd 3.02367e+02 2.39743e+01 1.95960e-04 DD step 18023499 load imb.: force 20.4% Step Time Lambda 18023500 360470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02368e+03 1.22175e+04 4.25840e+01 9.15774e+01 -9.10101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46341e+04 -1.53388e+04 -1.25608e+05 3.10687e+04 -9.45390e+04 Temperature Pressure (bar) Constr. rmsd 2.97188e+02 -2.99165e+01 1.84844e-04 DD step 18023999 load imb.: force 19.9% Step Time Lambda 18024000 360480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96305e+03 1.21139e+04 2.96637e+01 5.55513e+01 -9.14666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41222e+04 -1.51966e+04 -1.25623e+05 3.15236e+04 -9.40996e+04 Temperature Pressure (bar) Constr. rmsd 3.01539e+02 -7.28657e+01 2.03149e-04 DD step 18024499 load imb.: force 18.5% Step Time Lambda 18024500 360490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10395e+03 1.21336e+04 3.38095e+01 7.57663e+01 -9.08328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41673e+04 -1.53035e+04 -1.24956e+05 3.15261e+04 -9.34303e+04 Temperature Pressure (bar) Constr. rmsd 3.01563e+02 -7.33913e+01 1.90718e-04 DD step 18024999 load imb.: force 17.0% Step Time Lambda 18025000 360500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86103e+03 1.23241e+04 4.30738e+01 6.88626e+01 -9.05774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47879e+04 -1.52804e+04 -1.25349e+05 3.14107e+04 -9.39380e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 -4.28305e+00 1.97690e-04 DD step 18025499 load imb.: force 20.4% Step Time Lambda 18025500 360510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23150e+03 1.21988e+04 3.61798e+01 7.23988e+01 -9.12245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46744e+04 -1.53956e+04 -1.25756e+05 3.15206e+04 -9.42350e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 -6.75853e+01 2.03395e-04 DD step 18025999 load imb.: force 20.8% Step Time Lambda 18026000 360520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02921e+03 1.22052e+04 3.18581e+01 5.43597e+01 -9.10546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47059e+04 -1.52962e+04 -1.25736e+05 3.11013e+04 -9.46348e+04 Temperature Pressure (bar) Constr. rmsd 2.97499e+02 -6.32026e+01 1.92317e-04 DD step 18026499 load imb.: force 24.9% Step Time Lambda 18026500 360530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11383e+03 1.23822e+04 3.36030e+01 5.55846e+01 -9.11044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55170e+04 -1.54668e+04 -1.26503e+05 3.10775e+04 -9.54256e+04 Temperature Pressure (bar) Constr. rmsd 2.97271e+02 3.10116e+01 1.82226e-04 DD step 18026999 load imb.: force 19.7% Step Time Lambda 18027000 360540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11357e+03 1.22700e+04 4.44373e+01 8.59584e+01 -9.15619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48710e+04 -1.53095e+04 -1.26228e+05 3.13953e+04 -9.48331e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 -3.62087e+01 1.91462e-04 Writing checkpoint, step 18027135 at Fri Nov 28 01:32:35 2014 DD step 18027499 load imb.: force 22.5% Step Time Lambda 18027500 360550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09016e+03 1.23389e+04 3.30802e+01 7.61311e+01 -9.16603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49682e+04 -1.52585e+04 -1.26349e+05 3.11612e+04 -9.51876e+04 Temperature Pressure (bar) Constr. rmsd 2.98072e+02 -3.18381e+01 1.93719e-04 DD step 18027999 load imb.: force 22.6% Step Time Lambda 18028000 360560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97483e+03 1.22197e+04 2.15801e+01 7.77253e+01 -9.13547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41829e+04 -1.53084e+04 -1.25552e+05 3.10420e+04 -9.45101e+04 Temperature Pressure (bar) Constr. rmsd 2.96932e+02 1.35384e+00 1.96614e-04 DD step 18028499 load imb.: force 19.2% Step Time Lambda 18028500 360570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87172e+03 1.22937e+04 1.75826e+01 5.96246e+01 -9.10768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57516e+04 -1.54372e+04 -1.27023e+05 3.13461e+04 -9.56768e+04 Temperature Pressure (bar) Constr. rmsd 2.99841e+02 -2.24733e+01 1.89157e-04 DD step 18028999 load imb.: force 22.7% Step Time Lambda 18029000 360580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11449e+03 1.21560e+04 2.38511e+01 5.69978e+01 -9.10543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46562e+04 -1.52195e+04 -1.25579e+05 3.11877e+04 -9.43911e+04 Temperature Pressure (bar) Constr. rmsd 2.98326e+02 -1.08297e+01 1.90617e-04 DD step 18029499 load imb.: force 19.8% Step Time Lambda 18029500 360590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11204e+03 1.23627e+04 1.77255e+01 4.88206e+01 -9.12122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46555e+04 -1.52393e+04 -1.25566e+05 3.12762e+04 -9.42895e+04 Temperature Pressure (bar) Constr. rmsd 2.99172e+02 6.83219e+00 2.01024e-04 DD step 18029999 load imb.: force 19.8% Step Time Lambda 18030000 360600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98053e+03 1.19996e+04 3.22056e+01 5.37420e+01 -9.15517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42261e+04 -1.50975e+04 -1.25809e+05 3.15879e+04 -9.42213e+04 Temperature Pressure (bar) Constr. rmsd 3.02154e+02 -3.56479e+00 1.97410e-04 DD step 18030499 load imb.: force 19.9% Step Time Lambda 18030500 360610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37618e+03 1.22878e+04 3.67302e+01 5.87816e+01 -9.11123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53721e+04 -1.53422e+04 -1.26067e+05 3.14835e+04 -9.45836e+04 Temperature Pressure (bar) Constr. rmsd 3.01155e+02 6.53265e+01 1.92013e-04 DD step 18030999 load imb.: force 20.0% Step Time Lambda 18031000 360620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13387e+03 1.23508e+04 2.50798e+01 6.88004e+01 -9.09621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56555e+04 -1.54542e+04 -1.26493e+05 3.10773e+04 -9.54158e+04 Temperature Pressure (bar) Constr. rmsd 2.97270e+02 2.48223e+01 2.04868e-04 DD step 18031499 load imb.: force 20.5% Step Time Lambda 18031500 360630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86012e+03 1.21725e+04 2.63875e+01 4.86546e+01 -9.14028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43761e+04 -1.50861e+04 -1.25757e+05 3.15429e+04 -9.42146e+04 Temperature Pressure (bar) Constr. rmsd 3.01723e+02 2.25491e+01 1.95422e-04 DD step 18031999 load imb.: force 24.1% Step Time Lambda 18032000 360640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05809e+03 1.23437e+04 2.69078e+01 5.73496e+01 -9.14435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53895e+04 -1.54260e+04 -1.26773e+05 3.15699e+04 -9.52031e+04 Temperature Pressure (bar) Constr. rmsd 3.01982e+02 -2.91080e+01 1.98352e-04 DD step 18032499 load imb.: force 18.2% Step Time Lambda 18032500 360650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81896e+03 1.21875e+04 3.80356e+01 5.97059e+01 -9.09482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46411e+04 -1.50928e+04 -1.25578e+05 3.13176e+04 -9.42603e+04 Temperature Pressure (bar) Constr. rmsd 2.99568e+02 2.63180e+01 1.91169e-04 DD step 18032999 load imb.: force 20.2% Step Time Lambda 18033000 360660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14238e+03 1.22883e+04 2.60469e+01 6.08691e+01 -9.07541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46293e+04 -1.52586e+04 -1.25124e+05 3.08305e+04 -9.42939e+04 Temperature Pressure (bar) Constr. rmsd 2.94909e+02 3.27441e+01 1.85609e-04 DD step 18033499 load imb.: force 20.9% Step Time Lambda 18033500 360670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98740e+03 1.21929e+04 2.30851e+01 4.27054e+01 -9.13996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46529e+04 -1.52652e+04 -1.26072e+05 3.11410e+04 -9.49306e+04 Temperature Pressure (bar) Constr. rmsd 2.97879e+02 -3.89630e+01 1.98023e-04 DD step 18033999 load imb.: force 22.7% Step Time Lambda 18034000 360680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96553e+03 1.24402e+04 3.20955e+01 6.95169e+01 -9.07152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51179e+04 -1.52532e+04 -1.25579e+05 3.10274e+04 -9.45516e+04 Temperature Pressure (bar) Constr. rmsd 2.96792e+02 4.72030e+01 1.89681e-04 DD step 18034499 load imb.: force 21.4% Step Time Lambda 18034500 360690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03241e+03 1.22342e+04 2.85870e+01 4.32566e+01 -9.08870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50428e+04 -1.51785e+04 -1.25770e+05 3.17006e+04 -9.40692e+04 Temperature Pressure (bar) Constr. rmsd 3.03232e+02 6.21817e+01 1.96126e-04 DD step 18034999 load imb.: force 18.9% Step Time Lambda 18035000 360700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95601e+03 1.23855e+04 2.28264e+01 5.12316e+01 -9.09745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51444e+04 -1.53326e+04 -1.26036e+05 3.15395e+04 -9.44964e+04 Temperature Pressure (bar) Constr. rmsd 3.01690e+02 -8.15050e+01 1.89482e-04 DD step 18035499 load imb.: force 19.6% Step Time Lambda 18035500 360710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13706e+03 1.23032e+04 2.95701e+01 9.54948e+01 -9.14190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50876e+04 -1.54357e+04 -1.26377e+05 3.11558e+04 -9.52212e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 6.07617e+01 1.85879e-04 DD step 18035999 load imb.: force 20.3% Step Time Lambda 18036000 360720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01338e+03 1.21596e+04 3.64910e+01 6.92515e+01 -9.12816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42250e+04 -1.52544e+04 -1.25482e+05 3.16957e+04 -9.37867e+04 Temperature Pressure (bar) Constr. rmsd 3.03185e+02 -2.70742e+01 2.05103e-04 DD step 18036499 load imb.: force 19.8% Step Time Lambda 18036500 360730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19935e+03 1.22776e+04 2.13311e+01 6.92805e+01 -9.08927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49372e+04 -1.53687e+04 -1.25631e+05 3.13370e+04 -9.42940e+04 Temperature Pressure (bar) Constr. rmsd 2.99754e+02 4.50713e+01 2.03051e-04 DD step 18036999 load imb.: force 25.1% Step Time Lambda 18037000 360740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97030e+03 1.22735e+04 1.88369e+01 5.94348e+01 -9.13925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49784e+04 -1.52424e+04 -1.26291e+05 3.14429e+04 -9.48483e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 -7.11144e+00 2.09904e-04 DD step 18037499 load imb.: force 24.9% Step Time Lambda 18037500 360750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84048e+03 1.20536e+04 3.59499e+01 6.68070e+01 -9.09047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49365e+04 -1.50907e+04 -1.25935e+05 3.17059e+04 -9.42292e+04 Temperature Pressure (bar) Constr. rmsd 3.03282e+02 8.92295e-01 1.95798e-04 DD step 18037999 load imb.: force 21.3% Step Time Lambda 18038000 360760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11383e+03 1.22108e+04 1.67427e+01 4.48740e+01 -9.13601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56159e+04 -1.53066e+04 -1.26896e+05 3.20744e+04 -9.48220e+04 Temperature Pressure (bar) Constr. rmsd 3.06807e+02 1.07434e+02 1.91168e-04 DD step 18038499 load imb.: force 19.7% Step Time Lambda 18038500 360770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04198e+03 1.21155e+04 3.82371e+01 7.17740e+01 -9.14111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45724e+04 -1.52158e+04 -1.25932e+05 3.13728e+04 -9.45590e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 -8.65800e+01 1.88034e-04 DD step 18038999 load imb.: force 20.6% Step Time Lambda 18039000 360780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98758e+03 1.23168e+04 2.79097e+01 4.45078e+01 -9.09474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51686e+04 -1.53298e+04 -1.26069e+05 3.11902e+04 -9.48787e+04 Temperature Pressure (bar) Constr. rmsd 2.98350e+02 -6.64717e+00 2.01354e-04 DD step 18039499 load imb.: force 18.0% Step Time Lambda 18039500 360790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08833e+03 1.23067e+04 3.54875e+01 7.01895e+01 -9.12181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47621e+04 -1.54110e+04 -1.25890e+05 3.11604e+04 -9.47301e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 2.55054e+01 1.92578e-04 DD step 18039999 load imb.: force 18.5% Step Time Lambda 18040000 360800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93978e+03 1.22299e+04 3.36288e+01 7.49935e+01 -9.17490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46941e+04 -1.52764e+04 -1.26441e+05 3.15125e+04 -9.49287e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 -8.78801e+00 1.98472e-04 DD step 18040499 load imb.: force 22.3% Step Time Lambda 18040500 360810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83742e+03 1.24615e+04 3.70982e+01 6.08480e+01 -9.14141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54601e+04 -1.54057e+04 -1.26883e+05 3.14063e+04 -9.54766e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 3.09107e+01 2.06241e-04 DD step 18040999 load imb.: force 18.8% Step Time Lambda 18041000 360820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21267e+03 1.22415e+04 3.16650e+01 5.96517e+01 -9.09522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46064e+04 -1.53245e+04 -1.25338e+05 3.17123e+04 -9.36253e+04 Temperature Pressure (bar) Constr. rmsd 3.03344e+02 -6.62198e+01 2.02082e-04 DD step 18041499 load imb.: force 21.1% Step Time Lambda 18041500 360830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96491e+03 1.22611e+04 4.28554e+01 8.50016e+01 -9.17845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51952e+04 -1.53010e+04 -1.26927e+05 3.10989e+04 -9.58279e+04 Temperature Pressure (bar) Constr. rmsd 2.97477e+02 7.27010e+00 1.92676e-04 DD step 18041999 load imb.: force 17.6% Step Time Lambda 18042000 360840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06121e+03 1.22638e+04 3.39656e+01 6.33755e+01 -9.12400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42999e+04 -1.52449e+04 -1.25362e+05 3.09347e+04 -9.44278e+04 Temperature Pressure (bar) Constr. rmsd 2.95905e+02 1.41178e+01 1.92154e-04 DD step 18042499 load imb.: force 19.4% Step Time Lambda 18042500 360850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93926e+03 1.22081e+04 3.66792e+01 6.47163e+01 -9.10250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49434e+04 -1.52363e+04 -1.25956e+05 3.09468e+04 -9.50090e+04 Temperature Pressure (bar) Constr. rmsd 2.96022e+02 -4.26614e+00 1.91170e-04 DD step 18042999 load imb.: force 19.6% Step Time Lambda 18043000 360860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12450e+03 1.21310e+04 3.74773e+01 7.91394e+01 -9.09856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45976e+04 -1.52447e+04 -1.25456e+05 3.16432e+04 -9.38125e+04 Temperature Pressure (bar) Constr. rmsd 3.02683e+02 9.14954e+01 1.90134e-04 DD step 18043499 load imb.: force 20.7% Step Time Lambda 18043500 360870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83695e+03 1.21970e+04 2.36459e+01 3.02258e+01 -9.12284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44648e+04 -1.50496e+04 -1.25655e+05 3.09728e+04 -9.46822e+04 Temperature Pressure (bar) Constr. rmsd 2.96270e+02 -8.43608e+01 1.89992e-04 DD step 18043999 load imb.: force 21.4% Step Time Lambda 18044000 360880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14119e+03 1.22731e+04 3.03374e+01 8.39969e+01 -9.04776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49366e+04 -1.52362e+04 -1.25122e+05 3.20921e+04 -9.30296e+04 Temperature Pressure (bar) Constr. rmsd 3.06977e+02 -4.96318e+00 1.87670e-04 DD step 18044499 load imb.: force 22.4% Step Time Lambda 18044500 360890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02177e+03 1.22454e+04 3.15721e+01 6.42457e+01 -9.07610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47595e+04 -1.51343e+04 -1.25292e+05 3.13530e+04 -9.39387e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 4.80156e+01 1.89052e-04 DD step 18044999 load imb.: force 21.5% Step Time Lambda 18045000 360900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00295e+03 1.22436e+04 2.81078e+01 7.54260e+01 -9.07846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48084e+04 -1.52315e+04 -1.25474e+05 3.11810e+04 -9.42934e+04 Temperature Pressure (bar) Constr. rmsd 2.98262e+02 -3.48604e+01 1.94074e-04 DD step 18045499 load imb.: force 22.0% Step Time Lambda 18045500 360910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10040e+03 1.23536e+04 4.02175e+01 5.99025e+01 -9.10152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48288e+04 -1.51489e+04 -1.25439e+05 3.15500e+04 -9.38888e+04 Temperature Pressure (bar) Constr. rmsd 3.01791e+02 8.20562e+00 1.89181e-04 DD step 18045999 load imb.: force 22.3% Step Time Lambda 18046000 360920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83531e+03 1.23564e+04 2.30191e+01 5.06797e+01 -9.08377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49305e+04 -1.52462e+04 -1.25749e+05 3.14688e+04 -9.42801e+04 Temperature Pressure (bar) Constr. rmsd 3.01015e+02 2.38847e+01 1.98161e-04 DD step 18046499 load imb.: force 20.1% Step Time Lambda 18046500 360930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06880e+03 1.20803e+04 1.53746e+01 7.29162e+01 -9.05553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48458e+04 -1.52817e+04 -1.25446e+05 3.07129e+04 -9.47326e+04 Temperature Pressure (bar) Constr. rmsd 2.93784e+02 -1.80495e+01 1.84799e-04 DD step 18046999 load imb.: force 20.8% Step Time Lambda 18047000 360940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04977e+03 1.22851e+04 2.93856e+01 5.79673e+01 -9.11326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49326e+04 -1.52788e+04 -1.25922e+05 3.09010e+04 -9.50207e+04 Temperature Pressure (bar) Constr. rmsd 2.95583e+02 -1.48407e+01 1.98640e-04 DD step 18047499 load imb.: force 18.2% Step Time Lambda 18047500 360950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11523e+03 1.20194e+04 2.02419e+01 5.83980e+01 -9.12324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42089e+04 -1.51288e+04 -1.25357e+05 3.12726e+04 -9.40841e+04 Temperature Pressure (bar) Constr. rmsd 2.99137e+02 -7.75402e+01 1.94858e-04 DD step 18047999 load imb.: force 21.6% Step Time Lambda 18048000 360960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19726e+03 1.21361e+04 5.23953e+01 5.80557e+01 -9.10515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52039e+04 -1.51635e+04 -1.25975e+05 3.21029e+04 -9.38721e+04 Temperature Pressure (bar) Constr. rmsd 3.07080e+02 -5.48724e+01 2.01360e-04 DD step 18048499 load imb.: force 21.7% Step Time Lambda 18048500 360970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06057e+03 1.22757e+04 3.95029e+01 5.86863e+01 -9.18588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46616e+04 -1.52245e+04 -1.26311e+05 3.10812e+04 -9.52293e+04 Temperature Pressure (bar) Constr. rmsd 2.97307e+02 6.09095e+01 1.93067e-04 DD step 18048999 load imb.: force 24.0% Step Time Lambda 18049000 360980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90438e+03 1.20310e+04 3.01622e+01 5.24878e+01 -9.08248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47453e+04 -1.51351e+04 -1.25687e+05 3.12077e+04 -9.44794e+04 Temperature Pressure (bar) Constr. rmsd 2.98516e+02 3.05145e+01 1.91326e-04 DD step 18049499 load imb.: force 18.3% Step Time Lambda 18049500 360990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10721e+03 1.23152e+04 3.50701e+01 7.02620e+01 -9.07645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48965e+04 -1.52328e+04 -1.25366e+05 3.10622e+04 -9.43040e+04 Temperature Pressure (bar) Constr. rmsd 2.97125e+02 -3.26366e+01 2.01401e-04 DD step 18049999 load imb.: force 20.3% Step Time Lambda 18050000 361000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04980e+03 1.20829e+04 3.39809e+01 6.83540e+01 -9.11379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42794e+04 -1.52623e+04 -1.25445e+05 3.18648e+04 -9.35798e+04 Temperature Pressure (bar) Constr. rmsd 3.04802e+02 -1.58406e+01 2.03730e-04 DD step 18050499 load imb.: force 21.5% Step Time Lambda 18050500 361010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99709e+03 1.23824e+04 2.00501e+01 7.68463e+01 -9.10545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48440e+04 -1.52947e+04 -1.25717e+05 3.15457e+04 -9.41712e+04 Temperature Pressure (bar) Constr. rmsd 3.01750e+02 3.39613e+01 1.97036e-04 DD step 18050999 load imb.: force 21.9% Step Time Lambda 18051000 361020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93622e+03 1.22615e+04 3.45415e+01 4.32708e+01 -9.08068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50566e+04 -1.50793e+04 -1.25667e+05 3.14078e+04 -9.42594e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 7.34787e+01 1.94743e-04 DD step 18051499 load imb.: force 20.7% Step Time Lambda 18051500 361030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03784e+03 1.20924e+04 5.16252e+01 6.75225e+01 -9.12184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52005e+04 -1.52050e+04 -1.26375e+05 3.17548e+04 -9.46197e+04 Temperature Pressure (bar) Constr. rmsd 3.03750e+02 7.23990e+01 2.10682e-04 DD step 18051999 load imb.: force 20.0% Step Time Lambda 18052000 361040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93292e+03 1.24378e+04 2.50675e+01 6.63666e+01 -9.09760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52630e+04 -1.51895e+04 -1.25966e+05 3.17011e+04 -9.42652e+04 Temperature Pressure (bar) Constr. rmsd 3.03236e+02 7.34440e+01 1.96929e-04 DD step 18052499 load imb.: force 23.3% Step Time Lambda 18052500 361050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11822e+03 1.21872e+04 1.49162e+01 7.67762e+01 -9.09854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46034e+04 -1.51275e+04 -1.25319e+05 3.08635e+04 -9.44555e+04 Temperature Pressure (bar) Constr. rmsd 2.95224e+02 3.09793e+00 2.13207e-04 DD step 18052999 load imb.: force 20.2% Step Time Lambda 18053000 361060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93260e+03 1.22891e+04 2.56287e+01 7.59951e+01 -9.10077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46297e+04 -1.52461e+04 -1.25560e+05 3.14475e+04 -9.41127e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 -2.28406e-01 1.91616e-04 DD step 18053499 load imb.: force 19.3% Step Time Lambda 18053500 361070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01396e+03 1.23031e+04 3.15925e+01 8.49725e+01 -9.09769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50198e+04 -1.51547e+04 -1.25718e+05 3.13155e+04 -9.44023e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 -9.24785e+01 1.96474e-04 DD step 18053999 load imb.: force 19.6% Step Time Lambda 18054000 361080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07710e+03 1.23984e+04 3.95453e+01 5.88528e+01 -9.07549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44689e+04 -1.51191e+04 -1.24769e+05 3.11455e+04 -9.36235e+04 Temperature Pressure (bar) Constr. rmsd 2.97922e+02 5.08466e+01 1.90987e-04 DD step 18054499 load imb.: force 21.2% Step Time Lambda 18054500 361090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08881e+03 1.23852e+04 4.07650e+01 7.62377e+01 -9.18287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48315e+04 -1.53037e+04 -1.26373e+05 3.20038e+04 -9.43690e+04 Temperature Pressure (bar) Constr. rmsd 3.06132e+02 9.44623e+01 2.10498e-04 DD step 18054999 load imb.: force 18.6% Step Time Lambda 18055000 361100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06736e+03 1.24435e+04 2.32289e+01 7.99546e+01 -9.08496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49244e+04 -1.53593e+04 -1.25519e+05 3.16968e+04 -9.38225e+04 Temperature Pressure (bar) Constr. rmsd 3.03195e+02 -1.14613e+02 1.97087e-04 DD step 18055499 load imb.: force 17.7% Step Time Lambda 18055500 361110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98145e+03 1.22603e+04 1.25219e+01 7.27753e+01 -9.18774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41895e+04 -1.52646e+04 -1.26004e+05 3.17414e+04 -9.42630e+04 Temperature Pressure (bar) Constr. rmsd 3.03621e+02 -2.76556e+01 1.98125e-04 DD step 18055999 load imb.: force 19.3% Step Time Lambda 18056000 361120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13022e+03 1.22217e+04 2.71752e+01 5.99744e+01 -9.13461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52076e+04 -1.53038e+04 -1.26418e+05 3.13397e+04 -9.50787e+04 Temperature Pressure (bar) Constr. rmsd 2.99779e+02 -4.57664e+01 1.96109e-04 DD step 18056499 load imb.: force 20.6% Step Time Lambda 18056500 361130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26292e+03 1.21750e+04 2.31300e+01 8.13443e+01 -9.14895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43778e+04 -1.51273e+04 -1.25452e+05 3.16007e+04 -9.38515e+04 Temperature Pressure (bar) Constr. rmsd 3.02276e+02 -5.83572e+01 1.91798e-04 DD step 18056999 load imb.: force 20.0% Step Time Lambda 18057000 361140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02848e+03 1.23820e+04 2.42027e+01 7.30914e+01 -9.11826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45738e+04 -1.52282e+04 -1.25477e+05 3.14610e+04 -9.40158e+04 Temperature Pressure (bar) Constr. rmsd 3.00940e+02 -1.30147e+00 1.94577e-04 DD step 18057499 load imb.: force 23.4% Step Time Lambda 18057500 361150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11052e+03 1.22588e+04 3.44386e+01 5.57901e+01 -9.09568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48592e+04 -1.53269e+04 -1.25683e+05 3.13203e+04 -9.43629e+04 Temperature Pressure (bar) Constr. rmsd 2.99594e+02 5.05413e+01 2.03880e-04 DD step 18057999 load imb.: force 22.3% Step Time Lambda 18058000 361160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93944e+03 1.20829e+04 3.96360e+01 7.97766e+01 -9.08092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41805e+04 -1.50090e+04 -1.24857e+05 3.09580e+04 -9.38990e+04 Temperature Pressure (bar) Constr. rmsd 2.96128e+02 4.56852e+01 1.92816e-04 DD step 18058499 load imb.: force 20.0% Step Time Lambda 18058500 361170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04841e+03 1.25619e+04 2.86428e+01 4.22719e+01 -9.09214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52522e+04 -1.54177e+04 -1.25910e+05 3.13066e+04 -9.46035e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 1.25872e+01 2.03743e-04 DD step 18058999 load imb.: force 20.3% Step Time Lambda 18059000 361180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00250e+03 1.23356e+04 2.96205e+01 7.26319e+01 -9.05145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53139e+04 -1.53498e+04 -1.25738e+05 3.13415e+04 -9.43964e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 6.33449e+01 1.85207e-04 DD step 18059499 load imb.: force 20.3% Step Time Lambda 18059500 361190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98706e+03 1.23374e+04 1.48203e+01 7.14819e+01 -9.10176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48612e+04 -1.53023e+04 -1.25770e+05 3.17372e+04 -9.40331e+04 Temperature Pressure (bar) Constr. rmsd 3.03582e+02 8.56678e+00 1.91384e-04 DD step 18059999 load imb.: force 22.4% Step Time Lambda 18060000 361200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14691e+03 1.23828e+04 3.56055e+01 5.60575e+01 -9.10092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46557e+04 -1.53377e+04 -1.25381e+05 3.12356e+04 -9.41456e+04 Temperature Pressure (bar) Constr. rmsd 2.98784e+02 -4.56185e+01 2.03102e-04 DD step 18060499 load imb.: force 19.0% Step Time Lambda 18060500 361210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20712e+03 1.21420e+04 1.68172e+01 8.55641e+01 -9.12510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41843e+04 -1.51227e+04 -1.25107e+05 3.12839e+04 -9.38226e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 3.76418e+01 1.77981e-04 DD step 18060999 load imb.: force 18.8% Step Time Lambda 18061000 361220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99728e+03 1.23257e+04 5.27819e+01 7.02139e+01 -9.10878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49696e+04 -1.51631e+04 -1.25775e+05 3.10682e+04 -9.47063e+04 Temperature Pressure (bar) Constr. rmsd 2.97183e+02 7.37337e+01 2.05052e-04 DD step 18061499 load imb.: force 21.7% Step Time Lambda 18061500 361230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75172e+03 1.23203e+04 3.83222e+01 5.97560e+01 -9.09641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52310e+04 -1.52149e+04 -1.26240e+05 3.14711e+04 -9.47688e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 3.47156e+01 1.88713e-04 DD step 18061999 load imb.: force 18.4% Step Time Lambda 18062000 361240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08635e+03 1.22359e+04 2.35054e+01 5.99368e+01 -9.15228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53416e+04 -1.53880e+04 -1.26847e+05 3.12770e+04 -9.55698e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 5.15445e+01 2.02951e-04 DD step 18062499 load imb.: force 18.9% Step Time Lambda 18062500 361250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09431e+03 1.22047e+04 4.29097e+01 4.24884e+01 -9.12791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49542e+04 -1.52277e+04 -1.26077e+05 3.14892e+04 -9.45874e+04 Temperature Pressure (bar) Constr. rmsd 3.01209e+02 -8.35158e+00 2.06509e-04 DD step 18062999 load imb.: force 21.8% Step Time Lambda 18063000 361260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92290e+03 1.18000e+04 3.86148e+01 5.07513e+01 -9.13604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42906e+04 -1.50916e+04 -1.25930e+05 3.14472e+04 -9.44831e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 8.49135e+01 1.85743e-04 DD step 18063499 load imb.: force 22.6% Step Time Lambda 18063500 361270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19080e+03 1.24475e+04 2.20467e+01 5.02567e+01 -9.14119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46942e+04 -1.53510e+04 -1.25746e+05 3.12425e+04 -9.45040e+04 Temperature Pressure (bar) Constr. rmsd 2.98850e+02 -4.84117e+01 1.95160e-04 DD step 18063999 load imb.: force 18.7% Step Time Lambda 18064000 361280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92127e+03 1.22897e+04 2.85213e+01 6.76662e+01 -9.06216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51613e+04 -1.53156e+04 -1.25791e+05 3.05944e+04 -9.51968e+04 Temperature Pressure (bar) Constr. rmsd 2.92651e+02 -2.58770e+00 1.91834e-04 DD step 18064499 load imb.: force 18.0% Step Time Lambda 18064500 361290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18385e+03 1.23536e+04 2.98127e+01 6.31415e+01 -9.09281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48337e+04 -1.53125e+04 -1.25444e+05 3.17004e+04 -9.37435e+04 Temperature Pressure (bar) Constr. rmsd 3.03230e+02 6.52428e+01 1.96399e-04 DD step 18064999 load imb.: force 17.0% Step Time Lambda 18065000 361300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94347e+03 1.21602e+04 3.59584e+01 6.06771e+01 -9.14092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44349e+04 -1.50614e+04 -1.25705e+05 3.14006e+04 -9.43046e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 1.18517e+01 1.93065e-04 DD step 18065499 load imb.: force 17.2% Step Time Lambda 18065500 361310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28914e+03 1.21611e+04 2.52312e+01 5.08559e+01 -9.10001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44650e+04 -1.53876e+04 -1.25326e+05 3.16657e+04 -9.36607e+04 Temperature Pressure (bar) Constr. rmsd 3.02898e+02 -7.64541e+01 1.89825e-04 DD step 18065999 load imb.: force 21.7% Step Time Lambda 18066000 361320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08685e+03 1.23734e+04 2.93416e+01 7.26017e+01 -9.12152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52452e+04 -1.53230e+04 -1.26221e+05 3.12353e+04 -9.49860e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 4.60353e+01 1.98811e-04 DD step 18066499 load imb.: force 21.9% Step Time Lambda 18066500 361330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18013e+03 1.23438e+04 4.44551e+01 4.65026e+01 -9.11710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46817e+04 -1.53652e+04 -1.25603e+05 3.12356e+04 -9.43673e+04 Temperature Pressure (bar) Constr. rmsd 2.98784e+02 -4.29475e+01 1.95881e-04 DD step 18066999 load imb.: force 20.8% Step Time Lambda 18067000 361340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09318e+03 1.21703e+04 2.52988e+01 5.41411e+01 -9.17106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44603e+04 -1.51937e+04 -1.26022e+05 3.12930e+04 -9.47287e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 -1.06802e+01 1.97213e-04 DD step 18067499 load imb.: force 21.6% Step Time Lambda 18067500 361350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07978e+03 1.22876e+04 5.46623e+01 5.94253e+01 -9.08936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44928e+04 -1.54173e+04 -1.25322e+05 3.11696e+04 -9.41528e+04 Temperature Pressure (bar) Constr. rmsd 2.98152e+02 -5.00102e+01 1.93759e-04 DD step 18067999 load imb.: force 19.3% Step Time Lambda 18068000 361360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21633e+03 1.21338e+04 3.61428e+01 4.52789e+01 -9.13879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44049e+04 -1.51195e+04 -1.25481e+05 3.16946e+04 -9.37861e+04 Temperature Pressure (bar) Constr. rmsd 3.03174e+02 9.16727e+00 1.94149e-04 DD step 18068499 load imb.: force 22.6% Step Time Lambda 18068500 361370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13196e+03 1.22951e+04 3.24346e+01 6.94501e+01 -9.12470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50739e+04 -1.53084e+04 -1.26100e+05 3.13369e+04 -9.47635e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 -4.17794e+01 1.99648e-04 DD step 18068999 load imb.: force 22.8% Step Time Lambda 18069000 361380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12178e+03 1.22260e+04 2.45515e+01 6.37011e+01 -9.13279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47896e+04 -1.53658e+04 -1.26047e+05 3.08430e+04 -9.52042e+04 Temperature Pressure (bar) Constr. rmsd 2.95029e+02 -5.80495e+01 1.93749e-04 DD step 18069499 load imb.: force 22.0% Step Time Lambda 18069500 361390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08914e+03 1.23963e+04 3.93674e+01 6.44034e+01 -9.12826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53872e+04 -1.54166e+04 -1.26497e+05 3.11905e+04 -9.53066e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 6.41408e+00 1.93255e-04 DD step 18069999 load imb.: force 18.3% Step Time Lambda 18070000 361400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05073e+03 1.21909e+04 3.18114e+01 7.36242e+01 -9.08018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47757e+04 -1.52241e+04 -1.25455e+05 3.06044e+04 -9.48501e+04 Temperature Pressure (bar) Constr. rmsd 2.92746e+02 2.72308e+01 1.72114e-04 DD step 18070499 load imb.: force 21.4% Step Time Lambda 18070500 361410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08539e+03 1.21343e+04 3.06469e+01 7.24673e+01 -9.12555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46487e+04 -1.51980e+04 -1.25779e+05 3.13226e+04 -9.44567e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 5.34810e+00 1.95038e-04 DD step 18070999 load imb.: force 20.1% Step Time Lambda 18071000 361420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04564e+03 1.25481e+04 3.52694e+01 6.91913e+01 -9.11944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45447e+04 -1.53612e+04 -1.25402e+05 3.16708e+04 -9.37314e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 -2.43539e+01 2.03342e-04 DD step 18071499 load imb.: force 19.3% Step Time Lambda 18071500 361430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98554e+03 1.21209e+04 2.23514e+01 6.86436e+01 -9.10124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41336e+04 -1.50639e+04 -1.25013e+05 3.16838e+04 -9.33288e+04 Temperature Pressure (bar) Constr. rmsd 3.03070e+02 -2.39620e+01 1.95606e-04 DD step 18071999 load imb.: force 18.3% Step Time Lambda 18072000 361440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12004e+03 1.21255e+04 2.20126e+01 9.29707e+01 -9.06664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49259e+04 -1.52132e+04 -1.25445e+05 3.10165e+04 -9.44285e+04 Temperature Pressure (bar) Constr. rmsd 2.96687e+02 6.37270e+01 1.93206e-04 DD step 18072499 load imb.: force 22.3% Step Time Lambda 18072500 361450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01631e+03 1.23449e+04 2.97682e+01 5.30995e+01 -9.08926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47449e+04 -1.52764e+04 -1.25470e+05 3.11792e+04 -9.42907e+04 Temperature Pressure (bar) Constr. rmsd 2.98244e+02 9.98772e+00 2.00195e-04 DD step 18072999 load imb.: force 18.5% Step Time Lambda 18073000 361460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98503e+03 1.24526e+04 3.65419e+01 6.50456e+01 -9.12159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50321e+04 -1.53256e+04 -1.26034e+05 3.13016e+04 -9.47328e+04 Temperature Pressure (bar) Constr. rmsd 2.99415e+02 -3.44398e+01 2.03006e-04 DD step 18073499 load imb.: force 23.5% Step Time Lambda 18073500 361470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94148e+03 1.24059e+04 2.58644e+01 4.86632e+01 -9.06001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53994e+04 -1.52588e+04 -1.25836e+05 3.15095e+04 -9.43269e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 -2.89673e+00 2.01335e-04 DD step 18073999 load imb.: force 19.6% Step Time Lambda 18074000 361480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93030e+03 1.21032e+04 1.51561e+01 6.35511e+01 -9.11801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44833e+04 -1.50965e+04 -1.25648e+05 3.11535e+04 -9.44942e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 -2.62225e+01 1.89718e-04 DD step 18074499 load imb.: force 17.3% Step Time Lambda 18074500 361490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93922e+03 1.23056e+04 2.04512e+01 6.19232e+01 -9.07691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44165e+04 -1.52451e+04 -1.25104e+05 3.14626e+04 -9.36409e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 3.00851e+01 2.04638e-04 DD step 18074999 load imb.: force 19.7% Step Time Lambda 18075000 361500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10319e+03 1.23374e+04 4.27265e+01 5.18212e+01 -9.15947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44588e+04 -1.53048e+04 -1.25823e+05 3.10780e+04 -9.47451e+04 Temperature Pressure (bar) Constr. rmsd 2.97276e+02 -9.54566e+01 1.88698e-04 DD step 18075499 load imb.: force 17.5% Step Time Lambda 18075500 361510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18281e+03 1.21469e+04 2.64955e+01 8.08269e+01 -9.13155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46238e+04 -1.53470e+04 -1.25849e+05 3.12301e+04 -9.46192e+04 Temperature Pressure (bar) Constr. rmsd 2.98731e+02 -1.80701e+01 1.84265e-04 DD step 18075999 load imb.: force 27.7% Step Time Lambda 18076000 361520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89018e+03 1.20771e+04 3.33403e+01 6.07527e+01 -9.09319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48916e+04 -1.50616e+04 -1.25824e+05 3.18233e+04 -9.40004e+04 Temperature Pressure (bar) Constr. rmsd 3.04406e+02 3.67898e+01 2.02503e-04 DD step 18076499 load imb.: force 20.0% Step Time Lambda 18076500 361530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14500e+03 1.23422e+04 2.69903e+01 5.83804e+01 -9.15000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49081e+04 -1.52875e+04 -1.26123e+05 3.12260e+04 -9.48971e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 -3.09437e+01 1.98864e-04 DD step 18076999 load imb.: force 19.3% Step Time Lambda 18077000 361540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15308e+03 1.22871e+04 2.19071e+01 5.88490e+01 -9.14984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46100e+04 -1.52458e+04 -1.25833e+05 3.12744e+04 -9.45589e+04 Temperature Pressure (bar) Constr. rmsd 2.99155e+02 -1.18804e+02 1.89679e-04 DD step 18077499 load imb.: force 18.2% Step Time Lambda 18077500 361550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07259e+03 1.21990e+04 3.89873e+01 6.51763e+01 -9.11123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42562e+04 -1.52858e+04 -1.25279e+05 3.10085e+04 -9.42701e+04 Temperature Pressure (bar) Constr. rmsd 2.96611e+02 -1.15764e+02 2.02433e-04 DD step 18077999 load imb.: force 22.6% Step Time Lambda 18078000 361560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98049e+03 1.19976e+04 2.68734e+01 6.75797e+01 -9.08467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47149e+04 -1.50247e+04 -1.25514e+05 3.14732e+04 -9.40406e+04 Temperature Pressure (bar) Constr. rmsd 3.01056e+02 1.64643e+02 2.06698e-04 DD step 18078499 load imb.: force 18.3% Step Time Lambda 18078500 361570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94436e+03 1.21670e+04 1.87223e+01 5.71456e+01 -9.09008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45853e+04 -1.51999e+04 -1.25499e+05 3.19685e+04 -9.35304e+04 Temperature Pressure (bar) Constr. rmsd 3.05794e+02 1.65433e+01 1.98589e-04 DD step 18078999 load imb.: force 19.7% Step Time Lambda 18079000 361580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11230e+03 1.23870e+04 2.66335e+01 5.02297e+01 -9.09215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49986e+04 -1.54231e+04 -1.25767e+05 3.14281e+04 -9.43389e+04 Temperature Pressure (bar) Constr. rmsd 3.00625e+02 -4.66894e+01 2.01206e-04 DD step 18079499 load imb.: force 19.2% Step Time Lambda 18079500 361590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98602e+03 1.26357e+04 3.21136e+01 4.89679e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54900e+04 -1.53276e+04 -1.26173e+05 3.13787e+04 -9.47942e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 -3.51154e+01 1.97794e-04 DD step 18079999 load imb.: force 20.1% Step Time Lambda 18080000 361600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85533e+03 1.21776e+04 3.31928e+01 5.41780e+01 -9.12396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49904e+04 -1.51098e+04 -1.26220e+05 3.12611e+04 -9.49585e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 6.02293e+01 1.99767e-04 DD step 18080499 load imb.: force 18.7% Step Time Lambda 18080500 361610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03929e+03 1.22657e+04 1.55958e+01 7.96978e+01 -9.11531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45746e+04 -1.53345e+04 -1.25662e+05 3.14523e+04 -9.42096e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 -3.14202e+01 1.86238e-04 DD step 18080999 load imb.: force 20.5% Step Time Lambda 18081000 361620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12855e+03 1.24102e+04 2.23449e+01 5.68888e+01 -9.12253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45017e+04 -1.53952e+04 -1.25504e+05 3.11366e+04 -9.43676e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 -5.21100e+01 1.82571e-04 DD step 18081499 load imb.: force 20.0% Step Time Lambda 18081500 361630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01180e+03 1.20799e+04 3.10268e+01 7.63713e+01 -9.07044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44678e+04 -1.51529e+04 -1.25126e+05 3.08499e+04 -9.42761e+04 Temperature Pressure (bar) Constr. rmsd 2.95095e+02 -1.49634e+01 1.96687e-04 DD step 18081999 load imb.: force 22.4% Step Time Lambda 18082000 361640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87753e+03 1.23676e+04 2.98141e+01 6.35305e+01 -9.06502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45848e+04 -1.51696e+04 -1.25066e+05 3.10716e+04 -9.39946e+04 Temperature Pressure (bar) Constr. rmsd 2.97215e+02 -3.39458e+01 1.84124e-04 DD step 18082499 load imb.: force 17.9% Step Time Lambda 18082500 361650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08498e+03 1.22860e+04 3.46085e+01 6.81685e+01 -9.14525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55221e+04 -1.52530e+04 -1.26754e+05 3.20257e+04 -9.47282e+04 Temperature Pressure (bar) Constr. rmsd 3.06341e+02 1.37336e+02 2.01341e-04 DD step 18082999 load imb.: force 21.7% Step Time Lambda 18083000 361660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09955e+03 1.24135e+04 3.10840e+01 5.09182e+01 -9.14061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54370e+04 -1.53154e+04 -1.26563e+05 3.14507e+04 -9.51127e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 -1.85398e+00 2.00105e-04 DD step 18083499 load imb.: force 19.1% Step Time Lambda 18083500 361670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04198e+03 1.22382e+04 2.49066e+01 5.61963e+01 -9.09201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47339e+04 -1.51199e+04 -1.25413e+05 3.15714e+04 -9.38412e+04 Temperature Pressure (bar) Constr. rmsd 3.01996e+02 -1.14588e+01 1.95634e-04 DD step 18083999 load imb.: force 22.2% Step Time Lambda 18084000 361680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06788e+03 1.22245e+04 2.11538e+01 5.65454e+01 -9.11089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48063e+04 -1.53112e+04 -1.25856e+05 3.12870e+04 -9.45694e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 -2.29933e+01 2.00656e-04 DD step 18084499 load imb.: force 18.9% Step Time Lambda 18084500 361690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06418e+03 1.23665e+04 3.49011e+01 6.84250e+01 -9.12500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46452e+04 -1.52637e+04 -1.25625e+05 3.07440e+04 -9.48809e+04 Temperature Pressure (bar) Constr. rmsd 2.94082e+02 -3.62379e+00 1.91769e-04 DD step 18084999 load imb.: force 17.8% Step Time Lambda 18085000 361700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17503e+03 1.22228e+04 2.74232e+01 6.59931e+01 -9.07193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47867e+04 -1.53198e+04 -1.25335e+05 3.14104e+04 -9.39241e+04 Temperature Pressure (bar) Constr. rmsd 3.00456e+02 -3.01268e+01 1.99121e-04 DD step 18085499 load imb.: force 18.9% Step Time Lambda 18085500 361710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13335e+03 1.21633e+04 3.68183e+01 6.07129e+01 -9.10783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48402e+04 -1.53073e+04 -1.25832e+05 3.13484e+04 -9.44831e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 1.94113e+01 1.88775e-04 DD step 18085999 load imb.: force 19.5% Step Time Lambda 18086000 361720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15752e+03 1.23774e+04 2.83074e+01 5.55016e+01 -9.07342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48433e+04 -1.53190e+04 -1.25278e+05 3.20138e+04 -9.32640e+04 Temperature Pressure (bar) Constr. rmsd 3.06228e+02 4.58000e+01 1.92989e-04 DD step 18086499 load imb.: force 25.5% Step Time Lambda 18086500 361730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06551e+03 1.21953e+04 3.56050e+01 4.69953e+01 -9.12458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45732e+04 -1.51121e+04 -1.25588e+05 3.15099e+04 -9.40778e+04 Temperature Pressure (bar) Constr. rmsd 3.01407e+02 -1.60588e+01 1.97417e-04 DD step 18086999 load imb.: force 20.7% Step Time Lambda 18087000 361740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28108e+03 1.24327e+04 2.57856e+01 6.60630e+01 -9.03632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52633e+04 -1.53356e+04 -1.25157e+05 3.14654e+04 -9.36912e+04 Temperature Pressure (bar) Constr. rmsd 3.00982e+02 -1.16405e+01 1.91799e-04 DD step 18087499 load imb.: force 16.8% Step Time Lambda 18087500 361750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94497e+03 1.22220e+04 2.92831e+01 4.70847e+01 -9.11458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47344e+04 -1.52167e+04 -1.25854e+05 3.15405e+04 -9.43130e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 1.04654e+02 1.97188e-04 DD step 18087999 load imb.: force 18.7% Step Time Lambda 18088000 361760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05377e+03 1.26406e+04 2.95534e+01 7.51069e+01 -9.11469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52219e+04 -1.53516e+04 -1.25921e+05 3.15898e+04 -9.43316e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 8.15347e+01 2.10146e-04 DD step 18088499 load imb.: force 21.4% Step Time Lambda 18088500 361770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02349e+03 1.20472e+04 2.70428e+01 7.49858e+01 -9.09180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44861e+04 -1.51850e+04 -1.25416e+05 3.10321e+04 -9.43842e+04 Temperature Pressure (bar) Constr. rmsd 2.96837e+02 -4.29845e+01 1.86092e-04 DD step 18088999 load imb.: force 23.3% Step Time Lambda 18089000 361780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98106e+03 1.21078e+04 2.53772e+01 7.17290e+01 -9.05013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51653e+04 -1.52252e+04 -1.25706e+05 3.15254e+04 -9.41805e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 1.23700e+01 1.92180e-04 DD step 18089499 load imb.: force 18.8% Step Time Lambda 18089500 361790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10956e+03 1.23368e+04 4.47864e+01 7.68021e+01 -9.13575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56845e+04 -1.53485e+04 -1.26822e+05 3.14848e+04 -9.53376e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 8.04195e+01 1.90618e-04 DD step 18089999 load imb.: force 19.4% Step Time Lambda 18090000 361800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10663e+03 1.21970e+04 1.65487e+01 8.13460e+01 -9.13888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47122e+04 -1.54077e+04 -1.26107e+05 3.14672e+04 -9.46400e+04 Temperature Pressure (bar) Constr. rmsd 3.01000e+02 7.66017e+01 1.99855e-04 DD step 18090499 load imb.: force 18.6% Step Time Lambda 18090500 361810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97940e+03 1.23826e+04 2.41920e+01 7.48915e+01 -9.06551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51599e+04 -1.52666e+04 -1.25620e+05 3.10991e+04 -9.45214e+04 Temperature Pressure (bar) Constr. rmsd 2.97478e+02 2.21031e+01 1.99755e-04 DD step 18090999 load imb.: force 18.1% Step Time Lambda 18091000 361820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05354e+03 1.23662e+04 3.70472e+01 8.00460e+01 -9.08991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51409e+04 -1.53341e+04 -1.25837e+05 3.15985e+04 -9.42388e+04 Temperature Pressure (bar) Constr. rmsd 3.02255e+02 -1.53954e+01 1.93538e-04 DD step 18091499 load imb.: force 19.8% Step Time Lambda 18091500 361830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21244e+03 1.24135e+04 4.09170e+01 6.49615e+01 -9.07568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56588e+04 -1.54155e+04 -1.26099e+05 3.12389e+04 -9.48603e+04 Temperature Pressure (bar) Constr. rmsd 2.98816e+02 2.96027e+00 1.99379e-04 DD step 18091999 load imb.: force 18.7% Step Time Lambda 18092000 361840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91432e+03 1.21921e+04 2.89089e+01 6.74101e+01 -9.09224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47895e+04 -1.51825e+04 -1.25692e+05 3.15041e+04 -9.41875e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 3.84571e+01 1.89197e-04 DD step 18092499 load imb.: force 17.5% Step Time Lambda 18092500 361850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00423e+03 1.23186e+04 1.92551e+01 5.45488e+01 -9.11191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51399e+04 -1.54098e+04 -1.26272e+05 3.16317e+04 -9.46404e+04 Temperature Pressure (bar) Constr. rmsd 3.02572e+02 -7.77179e+00 2.01688e-04 DD step 18092999 load imb.: force 19.6% Step Time Lambda 18093000 361860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98334e+03 1.22692e+04 1.51806e+01 7.77902e+01 -9.12032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45939e+04 -1.52799e+04 -1.25731e+05 3.13322e+04 -9.43993e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 1.28193e+01 2.01121e-04 DD step 18093499 load imb.: force 19.5% Step Time Lambda 18093500 361870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08219e+03 1.23256e+04 3.57632e+01 5.01367e+01 -9.10582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41796e+04 -1.52942e+04 -1.25038e+05 3.09635e+04 -9.40748e+04 Temperature Pressure (bar) Constr. rmsd 2.96181e+02 -9.34779e+01 1.87613e-04 DD step 18093999 load imb.: force 21.4% Step Time Lambda 18094000 361880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13507e+03 1.23901e+04 2.40421e+01 5.85133e+01 -9.10018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45439e+04 -1.51144e+04 -1.25052e+05 3.15036e+04 -9.35488e+04 Temperature Pressure (bar) Constr. rmsd 3.01347e+02 -4.02891e+01 1.91172e-04 DD step 18094499 load imb.: force 18.7% Step Time Lambda 18094500 361890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98383e+03 1.20909e+04 2.57880e+01 9.64538e+01 -9.06763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46219e+04 -1.51808e+04 -1.25282e+05 3.17836e+04 -9.34984e+04 Temperature Pressure (bar) Constr. rmsd 3.04026e+02 -4.02519e+01 1.91333e-04 DD step 18094999 load imb.: force 23.3% Step Time Lambda 18095000 361900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95488e+03 1.22239e+04 3.23079e+01 5.65432e+01 -9.04145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48980e+04 -1.52766e+04 -1.25322e+05 3.17555e+04 -9.35660e+04 Temperature Pressure (bar) Constr. rmsd 3.03757e+02 -5.35281e-01 1.95224e-04 DD step 18095499 load imb.: force 23.0% Step Time Lambda 18095500 361910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23121e+03 1.21684e+04 2.16085e+01 7.86388e+01 -9.06169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47495e+04 -1.52382e+04 -1.25105e+05 3.14666e+04 -9.36382e+04 Temperature Pressure (bar) Constr. rmsd 3.00993e+02 9.64335e+00 2.00914e-04 DD step 18095999 load imb.: force 21.4% Step Time Lambda 18096000 361920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86139e+03 1.24606e+04 2.48570e+01 4.84673e+01 -9.09592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53570e+04 -1.51304e+04 -1.26051e+05 3.07768e+04 -9.52744e+04 Temperature Pressure (bar) Constr. rmsd 2.94395e+02 7.39485e+01 1.88866e-04 DD step 18096499 load imb.: force 21.0% Step Time Lambda 18096500 361930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07486e+03 1.22377e+04 3.29255e+01 6.19700e+01 -9.16225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47043e+04 -1.52834e+04 -1.26203e+05 3.12177e+04 -9.49849e+04 Temperature Pressure (bar) Constr. rmsd 2.98613e+02 -3.89055e+01 1.97160e-04 DD step 18096999 load imb.: force 20.2% Step Time Lambda 18097000 361940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98336e+03 1.21886e+04 2.36581e+01 6.45703e+01 -9.13541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44609e+04 -1.52750e+04 -1.25830e+05 3.14068e+04 -9.44230e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 -7.47779e+01 1.92913e-04 DD step 18097499 load imb.: force 18.1% Step Time Lambda 18097500 361950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19821e+03 1.20205e+04 2.32900e+01 5.77352e+01 -9.13437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41791e+04 -1.51306e+04 -1.25354e+05 3.14236e+04 -9.39301e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 2.52149e+01 1.87727e-04 DD step 18097999 load imb.: force 17.7% Step Time Lambda 18098000 361960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26869e+03 1.24061e+04 3.06820e+01 6.36028e+01 -9.10955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53294e+04 -1.54355e+04 -1.26091e+05 3.14405e+04 -9.46509e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -1.56881e+01 1.95990e-04 DD step 18098499 load imb.: force 20.8% Step Time Lambda 18098500 361970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21264e+03 1.21774e+04 2.14983e+01 6.53191e+01 -9.12804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50247e+04 -1.53528e+04 -1.26181e+05 3.14033e+04 -9.47777e+04 Temperature Pressure (bar) Constr. rmsd 3.00388e+02 -4.21906e+01 1.91010e-04 DD step 18098999 load imb.: force 19.7% Step Time Lambda 18099000 361980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14225e+03 1.23460e+04 1.51081e+01 4.73565e+01 -9.09643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48017e+04 -1.53910e+04 -1.25606e+05 3.11913e+04 -9.44149e+04 Temperature Pressure (bar) Constr. rmsd 2.98360e+02 -1.10530e+02 1.96680e-04 DD step 18099499 load imb.: force 17.7% Step Time Lambda 18099500 361990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96779e+03 1.24112e+04 3.38425e+01 6.18070e+01 -9.06154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51778e+04 -1.53535e+04 -1.25672e+05 3.12473e+04 -9.44247e+04 Temperature Pressure (bar) Constr. rmsd 2.98896e+02 1.75282e+01 2.09417e-04 DD step 18099999 load imb.: force 19.8% Step Time Lambda 18100000 362000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12200e+03 1.22640e+04 3.30344e+01 5.39396e+01 -9.08258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51404e+04 -1.52723e+04 -1.25766e+05 3.13492e+04 -9.44164e+04 Temperature Pressure (bar) Constr. rmsd 2.99870e+02 6.63729e+01 1.94398e-04 DD step 18100499 load imb.: force 19.0% Step Time Lambda 18100500 362010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90337e+03 1.25626e+04 3.88460e+01 6.91397e+01 -9.10076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46835e+04 -1.53175e+04 -1.25435e+05 3.18182e+04 -9.36165e+04 Temperature Pressure (bar) Constr. rmsd 3.04356e+02 -5.49901e+01 2.01419e-04 DD step 18100999 load imb.: force 19.2% Step Time Lambda 18101000 362020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00509e+03 1.22939e+04 2.98973e+01 6.78257e+01 -9.09383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44705e+04 -1.52667e+04 -1.25279e+05 3.16941e+04 -9.35847e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 2.62812e+01 2.16222e-04 DD step 18101499 load imb.: force 22.2% Step Time Lambda 18101500 362030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00627e+03 1.23493e+04 4.03665e+01 7.74320e+01 -9.10747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44069e+04 -1.52739e+04 -1.25282e+05 3.10122e+04 -9.42698e+04 Temperature Pressure (bar) Constr. rmsd 2.96647e+02 -5.90611e+01 2.02868e-04 DD step 18101999 load imb.: force 17.5% Step Time Lambda 18102000 362040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06231e+03 1.23534e+04 3.73992e+01 5.16141e+01 -9.12064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53510e+04 -1.54153e+04 -1.26468e+05 3.09957e+04 -9.54723e+04 Temperature Pressure (bar) Constr. rmsd 2.96489e+02 3.21370e+01 2.03057e-04 DD step 18102499 load imb.: force 19.8% Step Time Lambda 18102500 362050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10253e+03 1.23099e+04 3.35017e+01 6.18083e+01 -9.09332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48024e+04 -1.52961e+04 -1.25524e+05 3.13551e+04 -9.41689e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 6.80003e+00 1.93957e-04 DD step 18102999 load imb.: force 22.1% Step Time Lambda 18103000 362060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10231e+03 1.21613e+04 2.13014e+01 7.72796e+01 -9.07380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49081e+04 -1.51145e+04 -1.25398e+05 3.11418e+04 -9.42566e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 1.01954e+02 1.95517e-04 DD step 18103499 load imb.: force 17.7% Step Time Lambda 18103500 362070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84889e+03 1.22220e+04 1.64172e+01 6.87122e+01 -9.06465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52514e+04 -1.51899e+04 -1.25932e+05 3.10240e+04 -9.49078e+04 Temperature Pressure (bar) Constr. rmsd 2.96760e+02 -3.48005e+01 1.90632e-04 DD step 18103999 load imb.: force 19.4% Step Time Lambda 18104000 362080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03087e+03 1.21864e+04 3.22587e+01 6.52646e+01 -9.09040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52522e+04 -1.52240e+04 -1.26065e+05 3.13236e+04 -9.47418e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 -6.53842e+01 2.08974e-04 DD step 18104499 load imb.: force 20.5% Step Time Lambda 18104500 362090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02103e+03 1.23520e+04 2.33824e+01 5.45307e+01 -9.07477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47852e+04 -1.53397e+04 -1.25422e+05 3.12017e+04 -9.42200e+04 Temperature Pressure (bar) Constr. rmsd 2.98459e+02 -9.12023e+01 1.86678e-04 DD step 18104999 load imb.: force 15.7% Step Time Lambda 18105000 362100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17631e+03 1.24363e+04 3.75277e+01 7.03567e+01 -9.08596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47106e+04 -1.52922e+04 -1.25142e+05 3.16168e+04 -9.35251e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 -3.11654e+01 1.95933e-04 DD step 18105499 load imb.: force 20.1% Step Time Lambda 18105500 362110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30288e+03 1.21485e+04 1.95093e+01 8.26196e+01 -9.12402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48574e+04 -1.53262e+04 -1.25870e+05 3.17287e+04 -9.41416e+04 Temperature Pressure (bar) Constr. rmsd 3.03501e+02 -6.48839e+01 2.00795e-04 DD step 18105999 load imb.: force 20.9% Step Time Lambda 18106000 362120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82488e+03 1.22662e+04 2.41525e+01 4.53413e+01 -9.07939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49453e+04 -1.52269e+04 -1.25806e+05 3.21442e+04 -9.36613e+04 Temperature Pressure (bar) Constr. rmsd 3.07475e+02 5.14553e+01 2.03743e-04 DD step 18106499 load imb.: force 19.5% Step Time Lambda 18106500 362130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95559e+03 1.21931e+04 2.76897e+01 6.81208e+01 -9.12700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51821e+04 -1.52072e+04 -1.26415e+05 3.13182e+04 -9.50965e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 4.55085e+01 1.97824e-04 DD step 18106999 load imb.: force 18.4% Step Time Lambda 18107000 362140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88328e+03 1.23270e+04 4.35474e+01 7.25613e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44681e+04 -1.52025e+04 -1.25611e+05 3.14256e+04 -9.41856e+04 Temperature Pressure (bar) Constr. rmsd 3.00602e+02 7.60162e+01 1.94263e-04 DD step 18107499 load imb.: force 17.7% Step Time Lambda 18107500 362150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01299e+03 1.20572e+04 3.20667e+01 5.47051e+01 -9.09876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48879e+04 -1.51670e+04 -1.25885e+05 3.11475e+04 -9.47380e+04 Temperature Pressure (bar) Constr. rmsd 2.97941e+02 4.51520e+01 1.92547e-04 DD step 18107999 load imb.: force 21.1% Step Time Lambda 18108000 362160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23544e+03 1.25054e+04 4.45654e+01 4.96860e+01 -9.08330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50988e+04 -1.54580e+04 -1.25555e+05 3.21558e+04 -9.33989e+04 Temperature Pressure (bar) Constr. rmsd 3.07586e+02 -6.20051e+01 1.94387e-04 DD step 18108499 load imb.: force 23.5% Step Time Lambda 18108500 362170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95126e+03 1.23252e+04 4.30435e+01 5.86496e+01 -9.10496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46997e+04 -1.51233e+04 -1.25494e+05 3.14167e+04 -9.40778e+04 Temperature Pressure (bar) Constr. rmsd 3.00516e+02 1.43708e+02 1.94631e-04 DD step 18108999 load imb.: force 19.3% Step Time Lambda 18109000 362180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05359e+03 1.23450e+04 2.94688e+01 5.63792e+01 -9.04253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51306e+04 -1.53901e+04 -1.25462e+05 3.13225e+04 -9.41391e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 2.65882e+01 1.89370e-04 DD step 18109499 load imb.: force 20.0% Step Time Lambda 18109500 362190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19919e+03 1.22959e+04 2.08103e+01 5.29959e+01 -9.11893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48385e+04 -1.54775e+04 -1.25937e+05 3.12839e+04 -9.46526e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 -4.28423e+01 2.02973e-04 DD step 18109999 load imb.: force 20.1% Step Time Lambda 18110000 362200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05873e+03 1.21732e+04 3.92945e+01 6.73564e+01 -9.06693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43016e+04 -1.52996e+04 -1.24932e+05 3.17052e+04 -9.32267e+04 Temperature Pressure (bar) Constr. rmsd 3.03276e+02 -6.48292e+01 1.92580e-04 DD step 18110499 load imb.: force 17.0% Step Time Lambda 18110500 362210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80589e+03 1.23091e+04 2.46374e+01 6.05731e+01 -9.08254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52889e+04 -1.52537e+04 -1.26168e+05 3.10348e+04 -9.51329e+04 Temperature Pressure (bar) Constr. rmsd 2.96863e+02 3.12152e+01 1.91127e-04 DD step 18110999 load imb.: force 22.7% Step Time Lambda 18111000 362220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89662e+03 1.22364e+04 1.81359e+01 6.44208e+01 -9.13532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48189e+04 -1.52215e+04 -1.26178e+05 3.12950e+04 -9.48830e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 -3.80759e+01 1.96554e-04 DD step 18111499 load imb.: force 20.1% Step Time Lambda 18111500 362230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04026e+03 1.22518e+04 2.07046e+01 5.60534e+01 -9.11706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45253e+04 -1.52099e+04 -1.25537e+05 3.17620e+04 -9.37749e+04 Temperature Pressure (bar) Constr. rmsd 3.03819e+02 -7.02677e+01 1.93865e-04 DD step 18111999 load imb.: force 18.0% Step Time Lambda 18112000 362240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91786e+03 1.23758e+04 3.62019e+01 5.08519e+01 -9.10598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50699e+04 -1.52665e+04 -1.26016e+05 3.12384e+04 -9.47771e+04 Temperature Pressure (bar) Constr. rmsd 2.98810e+02 -2.71413e+01 1.85488e-04 DD step 18112499 load imb.: force 19.7% Step Time Lambda 18112500 362250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17736e+03 1.20644e+04 3.88479e+01 5.43911e+01 -9.12218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46463e+04 -1.52973e+04 -1.25831e+05 3.15354e+04 -9.42951e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 -2.70062e+01 2.00008e-04 DD step 18112999 load imb.: force 19.1% Step Time Lambda 18113000 362260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17949e+03 1.21242e+04 2.57633e+01 4.70066e+01 -9.14935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47886e+04 -1.52848e+04 -1.26190e+05 3.13072e+04 -9.48833e+04 Temperature Pressure (bar) Constr. rmsd 2.99468e+02 1.78650e+01 1.93879e-04 DD step 18113499 load imb.: force 16.9% Step Time Lambda 18113500 362270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12504e+03 1.23076e+04 2.89729e+01 5.97402e+01 -9.13924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46085e+04 -1.52728e+04 -1.25752e+05 3.11838e+04 -9.45686e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 -5.26531e+01 1.94491e-04 DD step 18113999 load imb.: force 17.5% Step Time Lambda 18114000 362280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99983e+03 1.23505e+04 2.29819e+01 6.20942e+01 -9.19814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47362e+04 -1.52132e+04 -1.26495e+05 3.14665e+04 -9.50289e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 3.03155e+01 1.95256e-04 DD step 18114499 load imb.: force 19.6% Step Time Lambda 18114500 362290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15617e+03 1.24334e+04 4.32538e+01 7.22762e+01 -9.14562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48154e+04 -1.54391e+04 -1.26006e+05 3.15449e+04 -9.44608e+04 Temperature Pressure (bar) Constr. rmsd 3.01742e+02 -7.92200e+01 2.01117e-04 DD step 18114999 load imb.: force 17.9% Step Time Lambda 18115000 362300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00930e+03 1.24588e+04 3.68181e+01 7.25462e+01 -9.14110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47246e+04 -1.52811e+04 -1.25839e+05 3.14375e+04 -9.44017e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 -7.41731e+01 1.97192e-04 DD step 18115499 load imb.: force 20.7% Step Time Lambda 18115500 362310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31428e+03 1.24822e+04 2.56419e+01 4.92811e+01 -9.10667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48874e+04 -1.53077e+04 -1.25390e+05 3.11232e+04 -9.42672e+04 Temperature Pressure (bar) Constr. rmsd 2.97708e+02 -1.15720e+02 1.89637e-04 DD step 18115999 load imb.: force 17.5% Step Time Lambda 18116000 362320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07689e+03 1.25260e+04 2.52584e+01 5.20190e+01 -9.05550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54886e+04 -1.52181e+04 -1.25582e+05 3.17475e+04 -9.38340e+04 Temperature Pressure (bar) Constr. rmsd 3.03681e+02 5.39910e+01 1.94384e-04 DD step 18116499 load imb.: force 23.2% Step Time Lambda 18116500 362330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84616e+03 1.24461e+04 3.53243e+01 7.66775e+01 -9.08155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52305e+04 -1.51575e+04 -1.25799e+05 3.12706e+04 -9.45286e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 3.68797e+01 1.92567e-04 DD step 18116999 load imb.: force 20.5% Step Time Lambda 18117000 362340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21520e+03 1.24846e+04 2.71504e+01 4.92771e+01 -9.07769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59197e+04 -1.54825e+04 -1.26403e+05 3.13364e+04 -9.50665e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 4.65204e+01 1.98238e-04 DD step 18117499 load imb.: force 21.5% Step Time Lambda 18117500 362350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07554e+03 1.22988e+04 3.10632e+01 5.12881e+01 -9.09951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49212e+04 -1.52459e+04 -1.25706e+05 3.13671e+04 -9.43384e+04 Temperature Pressure (bar) Constr. rmsd 3.00042e+02 3.36380e+01 1.99798e-04 DD step 18117999 load imb.: force 19.0% Step Time Lambda 18118000 362360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08036e+03 1.21744e+04 2.48706e+01 4.68837e+01 -9.13926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46872e+04 -1.50865e+04 -1.25840e+05 3.12041e+04 -9.46357e+04 Temperature Pressure (bar) Constr. rmsd 2.98482e+02 3.60904e+01 1.98081e-04 DD step 18118499 load imb.: force 19.6% Step Time Lambda 18118500 362370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09493e+03 1.22422e+04 2.35020e+01 5.93789e+01 -9.06926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49774e+04 -1.52236e+04 -1.25474e+05 3.13585e+04 -9.41151e+04 Temperature Pressure (bar) Constr. rmsd 2.99960e+02 8.94848e+01 2.03041e-04 DD step 18118999 load imb.: force 17.0% Step Time Lambda 18119000 362380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87333e+03 1.23095e+04 2.46947e+01 7.56794e+01 -9.13654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46109e+04 -1.52727e+04 -1.25966e+05 3.11923e+04 -9.47734e+04 Temperature Pressure (bar) Constr. rmsd 2.98370e+02 -3.99029e+01 2.04020e-04 DD step 18119499 load imb.: force 22.6% Step Time Lambda 18119500 362390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02196e+03 1.23592e+04 2.73164e+01 6.95972e+01 -9.11950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50219e+04 -1.53426e+04 -1.26081e+05 3.07672e+04 -9.53141e+04 Temperature Pressure (bar) Constr. rmsd 2.94304e+02 -1.89876e+01 1.91798e-04 DD step 18119999 load imb.: force 20.3% Step Time Lambda 18120000 362400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11377e+03 1.22594e+04 1.29334e+01 5.00788e+01 -9.13281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45053e+04 -1.52036e+04 -1.25601e+05 3.16986e+04 -9.39022e+04 Temperature Pressure (bar) Constr. rmsd 3.03213e+02 -4.67544e+01 1.94899e-04 DD step 18120499 load imb.: force 21.9% Step Time Lambda 18120500 362410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08876e+03 1.23266e+04 1.97124e+01 7.29213e+01 -9.12561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51347e+04 -1.53672e+04 -1.26250e+05 3.15693e+04 -9.46808e+04 Temperature Pressure (bar) Constr. rmsd 3.01975e+02 -1.64555e+01 2.01054e-04 DD step 18120999 load imb.: force 21.0% Step Time Lambda 18121000 362420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05034e+03 1.21925e+04 3.68318e+01 5.07867e+01 -9.07363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48148e+04 -1.51947e+04 -1.25415e+05 3.15434e+04 -9.38720e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 5.20655e+01 1.91838e-04 DD step 18121499 load imb.: force 19.6% Step Time Lambda 18121500 362430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91377e+03 1.23488e+04 3.90006e+01 5.56053e+01 -9.10721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54098e+04 -1.53193e+04 -1.26444e+05 3.20521e+04 -9.43919e+04 Temperature Pressure (bar) Constr. rmsd 3.06594e+02 4.76424e+01 1.96690e-04 DD step 18121999 load imb.: force 18.3% Step Time Lambda 18122000 362440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15116e+03 1.22772e+04 2.11030e+01 5.36048e+01 -9.12616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54976e+04 -1.53529e+04 -1.26609e+05 3.11551e+04 -9.54539e+04 Temperature Pressure (bar) Constr. rmsd 2.98014e+02 -6.10227e+01 1.90704e-04 DD step 18122499 load imb.: force 19.9% Step Time Lambda 18122500 362450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10747e+03 1.24132e+04 3.68982e+01 6.35659e+01 -9.10847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51082e+04 -1.53842e+04 -1.25956e+05 3.09792e+04 -9.49768e+04 Temperature Pressure (bar) Constr. rmsd 2.96331e+02 -6.50552e+01 1.87054e-04 DD step 18122999 load imb.: force 19.6% Step Time Lambda 18123000 362460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90179e+03 1.23634e+04 2.32649e+01 8.52846e+01 -9.14909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51381e+04 -1.51571e+04 -1.26412e+05 3.15864e+04 -9.48260e+04 Temperature Pressure (bar) Constr. rmsd 3.02139e+02 1.43750e+01 1.98608e-04 DD step 18123499 load imb.: force 21.7% Step Time Lambda 18123500 362470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03612e+03 1.23362e+04 2.88606e+01 4.83147e+01 -9.05439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50975e+04 -1.53196e+04 -1.25512e+05 3.11452e+04 -9.43663e+04 Temperature Pressure (bar) Constr. rmsd 2.97919e+02 6.49870e+01 1.99554e-04 DD step 18123999 load imb.: force 21.8% Step Time Lambda 18124000 362480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07290e+03 1.20131e+04 3.09447e+01 3.79115e+01 -9.07740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45901e+04 -1.51811e+04 -1.25390e+05 3.17304e+04 -9.36599e+04 Temperature Pressure (bar) Constr. rmsd 3.03517e+02 1.46533e+02 2.02376e-04 DD step 18124499 load imb.: force 21.5% Step Time Lambda 18124500 362490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04680e+03 1.22337e+04 3.49247e+01 5.23157e+01 -9.10483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50868e+04 -1.52620e+04 -1.26029e+05 3.17887e+04 -9.42406e+04 Temperature Pressure (bar) Constr. rmsd 3.04074e+02 -4.74208e+01 1.90997e-04 DD step 18124999 load imb.: force 20.9% Step Time Lambda 18125000 362500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04724e+03 1.22882e+04 4.01548e+01 6.23794e+01 -9.07490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50124e+04 -1.51937e+04 -1.25517e+05 3.15182e+04 -9.39989e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 4.54423e+01 1.96837e-04 DD step 18125499 load imb.: force 18.0% Step Time Lambda 18125500 362510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24358e+03 1.22574e+04 2.67727e+01 3.81466e+01 -9.12769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47069e+04 -1.52936e+04 -1.25712e+05 3.13132e+04 -9.43984e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 -2.41985e+00 1.94479e-04 DD step 18125999 load imb.: force 19.5% Step Time Lambda 18126000 362520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09417e+03 1.22091e+04 2.65464e+01 8.51027e+01 -9.12391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48518e+04 -1.51744e+04 -1.25850e+05 3.20895e+04 -9.37608e+04 Temperature Pressure (bar) Constr. rmsd 3.06952e+02 1.20508e+01 2.16838e-04 DD step 18126499 load imb.: force 23.2% Step Time Lambda 18126500 362530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18998e+03 1.22328e+04 3.31324e+01 8.20275e+01 -9.12925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.50905e+04 -1.25615e+05 3.10562e+04 -9.45591e+04 Temperature Pressure (bar) Constr. rmsd 2.97068e+02 3.50273e+01 1.92841e-04 DD step 18126999 load imb.: force 17.9% Step Time Lambda 18127000 362540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15542e+03 1.24755e+04 2.73796e+01 4.83644e+01 -9.13516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51297e+04 -1.54387e+04 -1.26213e+05 3.15925e+04 -9.46208e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 -5.03285e+01 1.97096e-04 DD step 18127499 load imb.: force 22.2% Step Time Lambda 18127500 362550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13596e+03 1.22415e+04 4.67127e+01 6.55237e+01 -9.08826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48621e+04 -1.51958e+04 -1.25451e+05 3.20158e+04 -9.34350e+04 Temperature Pressure (bar) Constr. rmsd 3.06247e+02 -1.64879e+01 1.99507e-04 DD step 18127999 load imb.: force 20.1% Step Time Lambda 18128000 362560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27779e+03 1.22608e+04 2.47529e+01 5.31787e+01 -9.14330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47692e+04 -1.53953e+04 -1.25981e+05 3.12533e+04 -9.47277e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 1.07290e+02 1.92674e-04 DD step 18128499 load imb.: force 18.8% Step Time Lambda 18128500 362570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08451e+03 1.21874e+04 3.03046e+01 5.91093e+01 -9.09623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51574e+04 -1.51414e+04 -1.25900e+05 3.15223e+04 -9.43775e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 3.63426e+01 2.06845e-04 DD step 18128999 load imb.: force 17.9% Step Time Lambda 18129000 362580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17039e+03 1.21614e+04 2.30272e+01 7.90623e+01 -9.12793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43913e+04 -1.54037e+04 -1.25640e+05 3.14933e+04 -9.41472e+04 Temperature Pressure (bar) Constr. rmsd 3.01248e+02 3.93783e+01 1.88054e-04 DD step 18129499 load imb.: force 19.2% Step Time Lambda 18129500 362590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15438e+03 1.20425e+04 2.91826e+01 5.11809e+01 -9.09138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49708e+04 -1.52117e+04 -1.25819e+05 3.09568e+04 -9.48622e+04 Temperature Pressure (bar) Constr. rmsd 2.96116e+02 3.62422e+01 1.81760e-04 DD step 18129999 load imb.: force 19.0% Step Time Lambda 18130000 362600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21757e+03 1.23631e+04 2.07632e+01 6.32262e+01 -9.11495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.52806e+04 -1.25545e+05 3.16957e+04 -9.38493e+04 Temperature Pressure (bar) Constr. rmsd 3.03184e+02 -2.18677e+01 1.92375e-04 DD step 18130499 load imb.: force 18.3% Step Time Lambda 18130500 362610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17001e+03 1.20686e+04 3.35494e+01 5.05072e+01 -9.10200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49760e+04 -1.53000e+04 -1.25973e+05 3.11166e+04 -9.48567e+04 Temperature Pressure (bar) Constr. rmsd 2.97645e+02 -1.41570e+01 1.94335e-04 DD step 18130999 load imb.: force 22.0% Step Time Lambda 18131000 362620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12747e+03 1.22804e+04 3.10828e+01 7.90540e+01 -9.08971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53915e+04 -1.53717e+04 -1.26142e+05 3.15086e+04 -9.46337e+04 Temperature Pressure (bar) Constr. rmsd 3.01396e+02 -9.83753e+00 1.99037e-04 DD step 18131499 load imb.: force 23.1% Step Time Lambda 18131500 362630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08700e+03 1.23434e+04 4.40261e+01 6.48243e+01 -9.11653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47376e+04 -1.53276e+04 -1.25691e+05 3.11845e+04 -9.45068e+04 Temperature Pressure (bar) Constr. rmsd 2.98295e+02 -8.53104e+00 1.94384e-04 DD step 18131999 load imb.: force 19.6% Step Time Lambda 18132000 362640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92140e+03 1.20183e+04 1.25537e+01 6.83478e+01 -9.16058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42889e+04 -1.51309e+04 -1.26005e+05 3.14141e+04 -9.45909e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 -1.00129e+02 1.96492e-04 DD step 18132499 load imb.: force 20.3% Step Time Lambda 18132500 362650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96837e+03 1.21244e+04 3.82132e+01 5.80085e+01 -9.10903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47954e+04 -1.52790e+04 -1.25976e+05 3.15307e+04 -9.44450e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 3.43654e+01 1.81432e-04 DD step 18132999 load imb.: force 20.5% Step Time Lambda 18133000 362660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18213e+03 1.21294e+04 3.23508e+01 6.62669e+01 -9.12524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48044e+04 -1.51502e+04 -1.25797e+05 3.14650e+04 -9.43318e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 -9.21043e+01 2.00457e-04 DD step 18133499 load imb.: force 18.5% Step Time Lambda 18133500 362670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20178e+03 1.23222e+04 2.35359e+01 6.31393e+01 -9.12234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54464e+04 -1.53481e+04 -1.26407e+05 3.16884e+04 -9.47188e+04 Temperature Pressure (bar) Constr. rmsd 3.03115e+02 -7.05162e+01 1.93053e-04 DD step 18133999 load imb.: force 20.2% Step Time Lambda 18134000 362680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99910e+03 1.23120e+04 1.98760e+01 6.23990e+01 -9.11086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54409e+04 -1.53027e+04 -1.26459e+05 3.14967e+04 -9.49622e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 1.58777e+01 2.02550e-04 DD step 18134499 load imb.: force 21.5% Step Time Lambda 18134500 362690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04731e+03 1.24342e+04 1.48582e+01 5.14916e+01 -9.11216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50552e+04 -1.53406e+04 -1.25970e+05 3.13746e+04 -9.45949e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 6.15452e+01 2.04439e-04 DD step 18134999 load imb.: force 19.8% Step Time Lambda 18135000 362700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99608e+03 1.23854e+04 2.42550e+01 7.56858e+01 -9.13616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48031e+04 -1.52428e+04 -1.25926e+05 3.16901e+04 -9.42360e+04 Temperature Pressure (bar) Constr. rmsd 3.03131e+02 -3.55133e+01 1.94745e-04 DD step 18135499 load imb.: force 23.8% Step Time Lambda 18135500 362710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08918e+03 1.20069e+04 2.09530e+01 5.64171e+01 -9.07494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42446e+04 -1.51271e+04 -1.24948e+05 3.14697e+04 -9.34780e+04 Temperature Pressure (bar) Constr. rmsd 3.01023e+02 -2.69748e+01 1.99178e-04 DD step 18135999 load imb.: force 18.5% Step Time Lambda 18136000 362720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96576e+03 1.23147e+04 2.65864e+01 6.70746e+01 -9.09673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48538e+04 -1.52947e+04 -1.25742e+05 3.15286e+04 -9.42130e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 -2.28808e+01 2.06436e-04 DD step 18136499 load imb.: force 20.0% Step Time Lambda 18136500 362730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13573e+03 1.22086e+04 1.71015e+01 1.03946e+02 -9.16526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48981e+04 -1.52535e+04 -1.26339e+05 3.18451e+04 -9.44937e+04 Temperature Pressure (bar) Constr. rmsd 3.04614e+02 -3.69165e+00 1.89390e-04 DD step 18136999 load imb.: force 18.7% Step Time Lambda 18137000 362740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04874e+03 1.23175e+04 4.23498e+01 5.40993e+01 -9.11500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49232e+04 -1.53630e+04 -1.25973e+05 3.18909e+04 -9.40826e+04 Temperature Pressure (bar) Constr. rmsd 3.05052e+02 4.73676e+01 1.97570e-04 DD step 18137499 load imb.: force 18.6% Step Time Lambda 18137500 362750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18569e+03 1.24717e+04 3.96847e+01 6.57978e+01 -9.14271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48170e+04 -1.54254e+04 -1.25907e+05 3.15624e+04 -9.43443e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 5.92429e+01 2.07970e-04 DD step 18137999 load imb.: force 18.8% Step Time Lambda 18138000 362760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87321e+03 1.22936e+04 2.78719e+01 5.84294e+01 -9.15152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49538e+04 -1.52608e+04 -1.26477e+05 3.15520e+04 -9.49247e+04 Temperature Pressure (bar) Constr. rmsd 3.01810e+02 2.49444e+01 1.94099e-04 DD step 18138499 load imb.: force 18.0% Step Time Lambda 18138500 362770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16177e+03 1.22083e+04 2.63339e+01 4.47822e+01 -9.10428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49726e+04 -1.53239e+04 -1.25898e+05 3.12368e+04 -9.46612e+04 Temperature Pressure (bar) Constr. rmsd 2.98796e+02 8.01319e+01 2.01919e-04 DD step 18138999 load imb.: force 22.6% Step Time Lambda 18139000 362780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00018e+03 1.19962e+04 2.93100e+01 5.01334e+01 -9.12725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40772e+04 -1.51847e+04 -1.25459e+05 3.13015e+04 -9.41570e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 1.15667e+01 1.89705e-04 DD step 18139499 load imb.: force 19.0% Step Time Lambda 18139500 362790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85827e+03 1.22126e+04 2.25981e+01 4.99156e+01 -9.16884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46168e+04 -1.53424e+04 -1.26504e+05 3.11486e+04 -9.53556e+04 Temperature Pressure (bar) Constr. rmsd 2.97952e+02 -5.41818e+00 1.89855e-04 DD step 18139999 load imb.: force 25.3% Step Time Lambda 18140000 362800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11597e+03 1.23512e+04 1.99085e+01 5.99358e+01 -9.15499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46151e+04 -1.52516e+04 -1.25870e+05 3.13645e+04 -9.45050e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 6.26684e+01 1.91034e-04 DD step 18140499 load imb.: force 20.3% Step Time Lambda 18140500 362810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95989e+03 1.21803e+04 2.38992e+01 4.48120e+01 -9.08977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47831e+04 -1.51607e+04 -1.25633e+05 3.16496e+04 -9.39831e+04 Temperature Pressure (bar) Constr. rmsd 3.02744e+02 -6.42782e+00 1.98060e-04 DD step 18140999 load imb.: force 21.9% Step Time Lambda 18141000 362820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06720e+03 1.20198e+04 2.67619e+01 7.80375e+01 -9.12375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43747e+04 -1.51105e+04 -1.25531e+05 3.18371e+04 -9.36937e+04 Temperature Pressure (bar) Constr. rmsd 3.04537e+02 6.28899e+01 2.01113e-04 DD step 18141499 load imb.: force 24.3% Step Time Lambda 18141500 362830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97656e+03 1.22142e+04 3.04305e+01 8.23945e+01 -9.13068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51134e+04 -1.53138e+04 -1.26430e+05 3.15527e+04 -9.48776e+04 Temperature Pressure (bar) Constr. rmsd 3.01817e+02 4.94364e+00 1.94419e-04 DD step 18141999 load imb.: force 23.7% Step Time Lambda 18142000 362840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20175e+03 1.23486e+04 4.19907e+01 7.28446e+01 -9.06957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55325e+04 -1.54346e+04 -1.25998e+05 3.18530e+04 -9.41446e+04 Temperature Pressure (bar) Constr. rmsd 3.04690e+02 1.61948e+01 1.97028e-04 DD step 18142499 load imb.: force 19.9% Step Time Lambda 18142500 362850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97984e+03 1.22615e+04 4.91935e+01 6.77462e+01 -9.09865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50260e+04 -1.51893e+04 -1.25844e+05 3.11114e+04 -9.47321e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 4.94222e+01 1.88815e-04 DD step 18142999 load imb.: force 19.9% Step Time Lambda 18143000 362860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08838e+03 1.23265e+04 2.88480e+01 5.79085e+01 -9.09655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48525e+04 -1.52733e+04 -1.25590e+05 3.15217e+04 -9.40681e+04 Temperature Pressure (bar) Constr. rmsd 3.01520e+02 2.46816e+01 1.96994e-04 DD step 18143499 load imb.: force 22.8% Step Time Lambda 18143500 362870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94818e+03 1.21704e+04 4.53525e+01 4.18683e+01 -9.05629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53440e+04 -1.53189e+04 -1.26020e+05 3.15315e+04 -9.44885e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 7.30919e+01 1.88172e-04 DD step 18143999 load imb.: force 21.3% Step Time Lambda 18144000 362880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95972e+03 1.20114e+04 1.57007e+01 6.60614e+01 -9.09703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43915e+04 -1.51356e+04 -1.25445e+05 3.10068e+04 -9.44378e+04 Temperature Pressure (bar) Constr. rmsd 2.96595e+02 4.57763e+01 1.97422e-04 DD step 18144499 load imb.: force 19.0% Step Time Lambda 18144500 362890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96275e+03 1.21376e+04 2.07056e+01 6.46886e+01 -9.05834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49466e+04 -1.51504e+04 -1.25495e+05 3.14389e+04 -9.40558e+04 Temperature Pressure (bar) Constr. rmsd 3.00728e+02 1.27951e+02 2.02785e-04 DD step 18144999 load imb.: force 21.1% Step Time Lambda 18145000 362900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14914e+03 1.22870e+04 3.25904e+01 5.25237e+01 -9.13054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48973e+04 -1.53180e+04 -1.25999e+05 3.09274e+04 -9.50721e+04 Temperature Pressure (bar) Constr. rmsd 2.95835e+02 1.33321e+01 1.90554e-04 DD step 18145499 load imb.: force 19.5% Step Time Lambda 18145500 362910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00179e+03 1.23178e+04 2.61357e+01 6.34285e+01 -9.12079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46928e+04 -1.51804e+04 -1.25672e+05 3.13929e+04 -9.42790e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 -2.48816e+01 1.90056e-04 DD step 18145999 load imb.: force 23.4% Step Time Lambda 18146000 362920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01229e+03 1.24274e+04 2.41044e+01 4.11428e+01 -9.08363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51037e+04 -1.53275e+04 -1.25763e+05 3.16175e+04 -9.41451e+04 Temperature Pressure (bar) Constr. rmsd 3.02437e+02 6.53318e+01 1.91198e-04 DD step 18146499 load imb.: force 23.4% Step Time Lambda 18146500 362930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09356e+03 1.21070e+04 2.90557e+01 5.90042e+01 -9.11510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52735e+04 -1.52652e+04 -1.26401e+05 3.16808e+04 -9.47203e+04 Temperature Pressure (bar) Constr. rmsd 3.03042e+02 5.20179e+01 1.97684e-04 DD step 18146999 load imb.: force 18.2% Step Time Lambda 18147000 362940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09618e+03 1.19260e+04 3.20350e+01 6.49055e+01 -9.08403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41608e+04 -1.51068e+04 -1.24989e+05 3.09399e+04 -9.40489e+04 Temperature Pressure (bar) Constr. rmsd 2.95955e+02 -3.48472e+01 1.88982e-04 DD step 18147499 load imb.: force 18.1% Step Time Lambda 18147500 362950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07246e+03 1.25685e+04 4.05257e+01 5.99483e+01 -9.07922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51447e+04 -1.53965e+04 -1.25592e+05 3.14222e+04 -9.41699e+04 Temperature Pressure (bar) Constr. rmsd 3.00568e+02 -1.48883e+01 1.89392e-04 DD step 18147999 load imb.: force 23.4% Step Time Lambda 18148000 362960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04542e+03 1.22686e+04 3.63630e+01 6.86531e+01 -9.09485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52868e+04 -1.52690e+04 -1.26085e+05 3.11694e+04 -9.49160e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 1.46265e+02 1.93909e-04 DD step 18148499 load imb.: force 18.9% Step Time Lambda 18148500 362970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14912e+03 1.21943e+04 3.27817e+01 6.05627e+01 -9.12685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54296e+04 -1.54066e+04 -1.26668e+05 3.14320e+04 -9.52360e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 -3.86489e+00 1.90759e-04 DD step 18148999 load imb.: force 20.3% Step Time Lambda 18149000 362980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99174e+03 1.23572e+04 3.72771e+01 5.90507e+01 -9.05135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46135e+04 -1.53304e+04 -1.25012e+05 3.13286e+04 -9.36835e+04 Temperature Pressure (bar) Constr. rmsd 2.99674e+02 -7.48308e+00 2.01187e-04 DD step 18149499 load imb.: force 18.3% Step Time Lambda 18149500 362990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08479e+03 1.21053e+04 3.46165e+01 4.90007e+01 -9.14367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41898e+04 -1.51874e+04 -1.25540e+05 3.12600e+04 -9.42802e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 -3.77863e+01 1.96173e-04 DD step 18149999 load imb.: force 22.1% Step Time Lambda 18150000 363000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14986e+03 1.20797e+04 3.79115e+01 5.40472e+01 -9.14515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50529e+04 -1.52393e+04 -1.26422e+05 3.18414e+04 -9.45808e+04 Temperature Pressure (bar) Constr. rmsd 3.04579e+02 5.21592e+00 2.00509e-04 DD step 18150499 load imb.: force 20.8% Step Time Lambda 18150500 363010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04348e+03 1.22214e+04 3.35726e+01 6.15511e+01 -9.10408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44829e+04 -1.52244e+04 -1.25388e+05 3.11450e+04 -9.42431e+04 Temperature Pressure (bar) Constr. rmsd 2.97917e+02 -2.41270e+01 1.83851e-04 DD step 18150999 load imb.: force 23.2% Step Time Lambda 18151000 363020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09236e+03 1.23329e+04 2.98509e+01 7.11502e+01 -9.10296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53577e+04 -1.52998e+04 -1.26161e+05 3.13014e+04 -9.48594e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 -2.27921e+01 1.93434e-04 DD step 18151499 load imb.: force 21.3% Step Time Lambda 18151500 363030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15154e+03 1.23272e+04 3.63415e+01 5.47261e+01 -9.12707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45623e+04 -1.52942e+04 -1.25557e+05 3.14368e+04 -9.41205e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 -2.16130e+01 2.00396e-04 DD step 18151999 load imb.: force 17.5% Step Time Lambda 18152000 363040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18310e+03 1.21244e+04 2.56214e+01 6.22561e+01 -9.10232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47003e+04 -1.51447e+04 -1.25473e+05 3.14576e+04 -9.40152e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 1.74555e+01 2.02507e-04 DD step 18152499 load imb.: force 21.0% Step Time Lambda 18152500 363050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09142e+03 1.23553e+04 2.38105e+01 5.33562e+01 -9.08338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50060e+04 -1.52046e+04 -1.25521e+05 3.15331e+04 -9.39874e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 7.75340e+01 1.94257e-04 DD step 18152999 load imb.: force 18.0% Step Time Lambda 18153000 363060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08881e+03 1.21201e+04 3.69313e+01 7.40834e+01 -9.19867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45040e+04 -1.51764e+04 -1.26347e+05 3.13583e+04 -9.49889e+04 Temperature Pressure (bar) Constr. rmsd 2.99957e+02 -1.17658e+01 1.89261e-04 DD step 18153499 load imb.: force 19.6% Step Time Lambda 18153500 363070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02130e+03 1.21668e+04 3.24282e+01 5.56188e+01 -9.09673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46065e+04 -1.51866e+04 -1.25484e+05 3.10420e+04 -9.44422e+04 Temperature Pressure (bar) Constr. rmsd 2.96932e+02 -1.10279e+01 1.92838e-04 DD step 18153999 load imb.: force 17.6% Step Time Lambda 18154000 363080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05424e+03 1.23247e+04 3.24719e+01 4.80046e+01 -9.14446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48170e+04 -1.53702e+04 -1.26172e+05 3.13576e+04 -9.48148e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 5.59468e+00 2.06924e-04 DD step 18154499 load imb.: force 19.5% Step Time Lambda 18154500 363090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97889e+03 1.21187e+04 3.14619e+01 4.70148e+01 -9.11693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44225e+04 -1.50948e+04 -1.25511e+05 3.12520e+04 -9.42586e+04 Temperature Pressure (bar) Constr. rmsd 2.98941e+02 4.72233e+01 1.83084e-04 DD step 18154999 load imb.: force 20.1% Step Time Lambda 18155000 363100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09298e+03 1.23825e+04 3.00499e+01 5.24710e+01 -9.09770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53495e+04 -1.53462e+04 -1.26115e+05 3.13869e+04 -9.47278e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 -5.05459e+01 1.97823e-04 DD step 18155499 load imb.: force 21.7% Step Time Lambda 18155500 363110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03950e+03 1.24097e+04 3.96549e+01 6.87092e+01 -9.18386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47832e+04 -1.53178e+04 -1.26382e+05 3.17726e+04 -9.46095e+04 Temperature Pressure (bar) Constr. rmsd 3.03920e+02 -2.68529e+01 1.87745e-04 DD step 18155999 load imb.: force 19.4% Step Time Lambda 18156000 363120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04535e+03 1.23160e+04 4.24076e+01 6.33643e+01 -9.16554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50602e+04 -1.51653e+04 -1.26414e+05 3.16287e+04 -9.47850e+04 Temperature Pressure (bar) Constr. rmsd 3.02544e+02 6.80873e+01 2.04765e-04 DD step 18156499 load imb.: force 18.8% Step Time Lambda 18156500 363130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02303e+03 1.21746e+04 3.95363e+01 1.03778e+02 -9.11284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46171e+04 -1.52334e+04 -1.25638e+05 3.13430e+04 -9.42949e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 -6.56936e+01 1.84137e-04 DD step 18156999 load imb.: force 20.1% Step Time Lambda 18157000 363140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16230e+03 1.23442e+04 1.52087e+01 7.32565e+01 -9.17541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47105e+04 -1.52407e+04 -1.26110e+05 3.15182e+04 -9.45921e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 -1.73134e+00 2.08718e-04 DD step 18157499 load imb.: force 18.8% Step Time Lambda 18157500 363150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02625e+03 1.22532e+04 2.77109e+01 5.94182e+01 -9.14877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45905e+04 -1.51277e+04 -1.25839e+05 3.18521e+04 -9.39872e+04 Temperature Pressure (bar) Constr. rmsd 3.04681e+02 1.14361e+00 2.04251e-04 DD step 18157999 load imb.: force 19.4% Step Time Lambda 18158000 363160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03256e+03 1.22552e+04 3.36020e+01 8.56095e+01 -9.14472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44216e+04 -1.52309e+04 -1.25693e+05 3.14540e+04 -9.42387e+04 Temperature Pressure (bar) Constr. rmsd 3.00873e+02 -7.45263e+01 2.02808e-04 DD step 18158499 load imb.: force 18.8% Step Time Lambda 18158500 363170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09941e+03 1.19681e+04 2.06748e+01 7.34446e+01 -9.12585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42551e+04 -1.51789e+04 -1.25531e+05 3.13052e+04 -9.42256e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 -7.46074e+01 1.93998e-04 DD step 18158999 load imb.: force 22.8% Step Time Lambda 18159000 363180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26199e+03 1.23604e+04 3.68625e+01 5.31399e+01 -9.12717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56074e+04 -1.54172e+04 -1.26584e+05 3.14610e+04 -9.51228e+04 Temperature Pressure (bar) Constr. rmsd 3.00940e+02 5.97731e+01 2.02724e-04 DD step 18159499 load imb.: force 22.9% Step Time Lambda 18159500 363190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08660e+03 1.23533e+04 2.79120e+01 7.74713e+01 -9.07144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46596e+04 -1.53372e+04 -1.25166e+05 3.14092e+04 -9.37565e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 -3.61664e+01 2.00315e-04 DD step 18159999 load imb.: force 18.8% Step Time Lambda 18160000 363200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12010e+03 1.21061e+04 2.68776e+01 5.36018e+01 -9.12681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43882e+04 -1.50446e+04 -1.25394e+05 3.11877e+04 -9.42065e+04 Temperature Pressure (bar) Constr. rmsd 2.98325e+02 -6.96334e+01 1.90985e-04 DD step 18160499 load imb.: force 20.8% Step Time Lambda 18160500 363210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99829e+03 1.22179e+04 3.70866e+01 6.36007e+01 -9.14030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51128e+04 -1.52646e+04 -1.26463e+05 3.11283e+04 -9.53351e+04 Temperature Pressure (bar) Constr. rmsd 2.97758e+02 -9.10315e+01 1.89476e-04 DD step 18160999 load imb.: force 23.9% Step Time Lambda 18161000 363220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04754e+03 1.21906e+04 3.49755e+01 5.86439e+01 -9.07530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51406e+04 -1.51680e+04 -1.25730e+05 3.13804e+04 -9.43494e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 1.45043e+01 1.98149e-04 DD step 18161499 load imb.: force 19.0% Step Time Lambda 18161500 363230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06905e+03 1.23636e+04 3.06552e+01 5.75956e+01 -9.18119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50708e+04 -1.52251e+04 -1.26587e+05 3.10698e+04 -9.55171e+04 Temperature Pressure (bar) Constr. rmsd 2.97198e+02 4.25022e+01 1.96735e-04 DD step 18161999 load imb.: force 19.0% Step Time Lambda 18162000 363240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12418e+03 1.21191e+04 3.17823e+01 4.48690e+01 -9.07304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46978e+04 -1.53401e+04 -1.25448e+05 3.17198e+04 -9.37286e+04 Temperature Pressure (bar) Constr. rmsd 3.03415e+02 -2.17104e+01 1.96094e-04 DD step 18162499 load imb.: force 18.6% Step Time Lambda 18162500 363250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05066e+03 1.23903e+04 3.09719e+01 4.87514e+01 -9.06214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49916e+04 -1.52445e+04 -1.25337e+05 3.14008e+04 -9.39360e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 -6.54473e+01 2.02373e-04 DD step 18162999 load imb.: force 17.6% Step Time Lambda 18163000 363260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81602e+03 1.22342e+04 2.16371e+01 6.31903e+01 -9.09372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46432e+04 -1.52769e+04 -1.25722e+05 3.18194e+04 -9.39030e+04 Temperature Pressure (bar) Constr. rmsd 3.04368e+02 3.67631e+01 1.95796e-04 DD step 18163499 load imb.: force 22.5% Step Time Lambda 18163500 363270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02375e+03 1.20499e+04 2.27650e+01 8.04653e+01 -9.14006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47259e+04 -1.52863e+04 -1.26236e+05 3.16121e+04 -9.46238e+04 Temperature Pressure (bar) Constr. rmsd 3.02386e+02 -2.53980e+01 1.81032e-04 DD step 18163999 load imb.: force 16.6% Step Time Lambda 18164000 363280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12344e+03 1.23310e+04 2.49000e+01 4.59599e+01 -9.09003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45826e+04 -1.52036e+04 -1.25161e+05 3.13876e+04 -9.37736e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 -7.97932e+01 1.91183e-04 DD step 18164499 load imb.: force 22.0% Step Time Lambda 18164500 363290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93071e+03 1.20770e+04 2.37014e+01 6.36276e+01 -9.14762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45919e+04 -1.50743e+04 -1.26047e+05 3.17277e+04 -9.43196e+04 Temperature Pressure (bar) Constr. rmsd 3.03491e+02 -7.02484e+01 1.96111e-04 DD step 18164999 load imb.: force 20.5% Step Time Lambda 18165000 363300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09348e+03 1.23026e+04 1.99153e+01 6.28493e+01 -9.11835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49222e+04 -1.52694e+04 -1.25896e+05 3.11493e+04 -9.47469e+04 Temperature Pressure (bar) Constr. rmsd 2.97959e+02 -1.97078e+01 1.96797e-04 DD step 18165499 load imb.: force 19.9% Step Time Lambda 18165500 363310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09400e+03 1.22929e+04 2.79785e+01 5.29879e+01 -9.12107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50230e+04 -1.51442e+04 -1.25910e+05 3.15311e+04 -9.43790e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 4.74174e+01 1.97333e-04 DD step 18165999 load imb.: force 21.6% Step Time Lambda 18166000 363320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36149e+03 1.24245e+04 1.60432e+01 7.62374e+01 -9.16540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53167e+04 -1.54734e+04 -1.26566e+05 3.18321e+04 -9.47338e+04 Temperature Pressure (bar) Constr. rmsd 3.04489e+02 3.84702e-01 2.02721e-04 DD step 18166499 load imb.: force 22.9% Step Time Lambda 18166500 363330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13932e+03 1.22597e+04 5.23449e+01 3.86961e+01 -9.15352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50632e+04 -1.53563e+04 -1.26465e+05 3.10171e+04 -9.54476e+04 Temperature Pressure (bar) Constr. rmsd 2.96693e+02 2.37850e+01 2.02298e-04 DD step 18166999 load imb.: force 22.0% Step Time Lambda 18167000 363340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07510e+03 1.21182e+04 3.07929e+01 6.37908e+01 -9.07735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46691e+04 -1.50986e+04 -1.25253e+05 3.12754e+04 -9.39779e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -2.37458e+01 1.88323e-04 DD step 18167499 load imb.: force 19.9% Step Time Lambda 18167500 363350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99000e+03 1.21401e+04 3.37982e+01 6.35853e+01 -9.12199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45193e+04 -1.52168e+04 -1.25729e+05 3.16349e+04 -9.40937e+04 Temperature Pressure (bar) Constr. rmsd 3.02603e+02 -6.21434e+00 1.90663e-04 DD step 18167999 load imb.: force 17.3% Step Time Lambda 18168000 363360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13472e+03 1.23766e+04 2.20425e+01 5.30650e+01 -9.09424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54377e+04 -1.54382e+04 -1.26232e+05 3.08473e+04 -9.53845e+04 Temperature Pressure (bar) Constr. rmsd 2.95070e+02 -8.44747e+01 1.93728e-04 DD step 18168499 load imb.: force 20.5% Step Time Lambda 18168500 363370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13421e+03 1.23064e+04 2.64141e+01 5.89019e+01 -9.09174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49936e+04 -1.53817e+04 -1.25767e+05 3.12554e+04 -9.45115e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 6.89418e+00 1.94840e-04 DD step 18168999 load imb.: force 18.0% Step Time Lambda 18169000 363380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03693e+03 1.21585e+04 2.57049e+01 5.45087e+01 -9.13776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46179e+04 -1.52775e+04 -1.25997e+05 3.14918e+04 -9.45056e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 4.47213e+01 1.96242e-04 DD step 18169499 load imb.: force 20.4% Step Time Lambda 18169500 363390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12647e+03 1.23002e+04 3.05407e+01 4.37444e+01 -9.14715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53941e+04 -1.53717e+04 -1.26736e+05 3.15318e+04 -9.52045e+04 Temperature Pressure (bar) Constr. rmsd 3.01617e+02 -1.70270e+01 1.85363e-04 DD step 18169999 load imb.: force 20.0% Step Time Lambda 18170000 363400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18904e+03 1.25010e+04 2.87812e+01 3.87070e+01 -9.11912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55141e+04 -1.53208e+04 -1.26268e+05 3.16748e+04 -9.45937e+04 Temperature Pressure (bar) Constr. rmsd 3.02985e+02 2.03551e+01 1.89092e-04 DD step 18170499 load imb.: force 17.7% Step Time Lambda 18170500 363410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95999e+03 1.23164e+04 3.07638e+01 4.49657e+01 -9.09576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44494e+04 -1.51238e+04 -1.25179e+05 3.11543e+04 -9.40244e+04 Temperature Pressure (bar) Constr. rmsd 2.98006e+02 -5.28503e+01 2.01205e-04 DD step 18170999 load imb.: force 23.5% Step Time Lambda 18171000 363420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08282e+03 1.23880e+04 2.03076e+01 7.08631e+01 -9.17661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52946e+04 -1.53125e+04 -1.26811e+05 3.10784e+04 -9.57328e+04 Temperature Pressure (bar) Constr. rmsd 2.97280e+02 9.81990e+00 1.91952e-04 DD step 18171499 load imb.: force 21.8% Step Time Lambda 18171500 363430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09853e+03 1.21296e+04 2.17810e+01 8.59072e+01 -9.12191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51862e+04 -1.53295e+04 -1.26399e+05 3.09071e+04 -9.54918e+04 Temperature Pressure (bar) Constr. rmsd 2.95641e+02 1.25875e+02 1.94416e-04 DD step 18171999 load imb.: force 21.9% Step Time Lambda 18172000 363440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27797e+03 1.20092e+04 3.55319e+01 4.89658e+01 -9.11902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44460e+04 -1.51440e+04 -1.25409e+05 3.17084e+04 -9.37002e+04 Temperature Pressure (bar) Constr. rmsd 3.03306e+02 -1.64758e+01 1.86547e-04 DD step 18172499 load imb.: force 19.5% Step Time Lambda 18172500 363450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16969e+03 1.22462e+04 2.02522e+01 4.25698e+01 -9.08598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43158e+04 -1.52943e+04 -1.24991e+05 3.15172e+04 -9.34739e+04 Temperature Pressure (bar) Constr. rmsd 3.01477e+02 7.70297e+00 1.91351e-04 DD step 18172999 load imb.: force 18.5% Step Time Lambda 18173000 363460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09277e+03 1.23622e+04 4.57156e+01 5.89811e+01 -9.10762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44137e+04 -1.51574e+04 -1.25088e+05 3.18467e+04 -9.32410e+04 Temperature Pressure (bar) Constr. rmsd 3.04630e+02 9.67368e+00 2.11712e-04 DD step 18173499 load imb.: force 21.9% Step Time Lambda 18173500 363470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17241e+03 1.24114e+04 3.49781e+01 4.89321e+01 -9.09907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47603e+04 -1.54457e+04 -1.25529e+05 3.15257e+04 -9.40033e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 3.38039e+01 1.81831e-04 DD step 18173999 load imb.: force 23.1% Step Time Lambda 18174000 363480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96492e+03 1.21365e+04 3.12805e+01 7.57552e+01 -9.08264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47238e+04 -1.50904e+04 -1.25432e+05 3.13914e+04 -9.40407e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 7.80050e+01 1.96556e-04 DD step 18174499 load imb.: force 18.1% Step Time Lambda 18174500 363490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03343e+03 1.23066e+04 2.49862e+01 6.11497e+01 -9.06987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57268e+04 -1.54172e+04 -1.26416e+05 3.18770e+04 -9.45394e+04 Temperature Pressure (bar) Constr. rmsd 3.04919e+02 2.68709e+00 1.96727e-04 DD step 18174999 load imb.: force 18.8% Step Time Lambda 18175000 363500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19858e+03 1.21122e+04 2.36303e+01 5.02537e+01 -9.13495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43224e+04 -1.51047e+04 -1.25392e+05 3.15004e+04 -9.38917e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 5.13034e+01 2.06642e-04 DD step 18175499 load imb.: force 20.0% Step Time Lambda 18175500 363510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12776e+03 1.23585e+04 5.36041e+01 4.95142e+01 -9.08749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47817e+04 -1.53624e+04 -1.25430e+05 3.14188e+04 -9.40108e+04 Temperature Pressure (bar) Constr. rmsd 3.00536e+02 -9.37592e+01 2.01325e-04 DD step 18175999 load imb.: force 19.6% Step Time Lambda 18176000 363520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91129e+03 1.21144e+04 2.67675e+01 8.49331e+01 -9.08795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49607e+04 -1.51628e+04 -1.25866e+05 3.16069e+04 -9.42587e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 -1.76774e+01 1.94125e-04 DD step 18176499 load imb.: force 20.2% Step Time Lambda 18176500 363530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03452e+03 1.24633e+04 2.16341e+01 6.82458e+01 -9.11011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56390e+04 -1.54106e+04 -1.26563e+05 3.11019e+04 -9.54611e+04 Temperature Pressure (bar) Constr. rmsd 2.97505e+02 1.04390e+02 1.97176e-04 DD step 18176999 load imb.: force 16.7% Step Time Lambda 18177000 363540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03545e+03 1.23901e+04 4.33018e+01 5.37357e+01 -9.15479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44350e+04 -1.52976e+04 -1.25758e+05 3.08425e+04 -9.49155e+04 Temperature Pressure (bar) Constr. rmsd 2.95023e+02 -7.86680e+01 1.90413e-04 DD step 18177499 load imb.: force 21.5% Step Time Lambda 18177500 363550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94470e+03 1.22258e+04 2.75915e+01 6.38231e+01 -9.17153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45150e+04 -1.52467e+04 -1.26215e+05 3.09314e+04 -9.52836e+04 Temperature Pressure (bar) Constr. rmsd 2.95874e+02 -8.10950e+01 1.91931e-04 DD step 18177999 load imb.: force 21.6% Step Time Lambda 18178000 363560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74304e+03 1.23152e+04 3.12776e+01 6.50316e+01 -9.11422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51689e+04 -1.50153e+04 -1.26172e+05 3.11533e+04 -9.50185e+04 Temperature Pressure (bar) Constr. rmsd 2.97996e+02 -5.79021e+01 1.99131e-04 DD step 18178499 load imb.: force 19.3% Step Time Lambda 18178500 363570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97132e+03 1.20299e+04 3.19735e+01 5.35930e+01 -9.14991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48738e+04 -1.51551e+04 -1.26441e+05 3.14921e+04 -9.49492e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 4.47633e+01 2.04303e-04 DD step 18178999 load imb.: force 24.2% Step Time Lambda 18179000 363580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07846e+03 1.24123e+04 3.22364e+01 7.65210e+01 -9.10507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52294e+04 -1.53219e+04 -1.26003e+05 3.16566e+04 -9.43459e+04 Temperature Pressure (bar) Constr. rmsd 3.02811e+02 4.83347e+01 2.02508e-04 DD step 18179499 load imb.: force 21.4% Step Time Lambda 18179500 363590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89356e+03 1.21401e+04 2.85452e+01 8.25358e+01 -9.11985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50187e+04 -1.51328e+04 -1.26205e+05 3.14329e+04 -9.47724e+04 Temperature Pressure (bar) Constr. rmsd 3.00671e+02 1.09885e+01 1.89109e-04 DD step 18179999 load imb.: force 20.4% Step Time Lambda 18180000 363600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15963e+03 1.21027e+04 2.56873e+01 5.84321e+01 -9.13838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45857e+04 -1.53114e+04 -1.25934e+05 3.11590e+04 -9.47755e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 7.61799e+01 1.92077e-04 DD step 18180499 load imb.: force 19.9% Step Time Lambda 18180500 363610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03656e+03 1.22409e+04 1.18662e+01 8.46335e+01 -9.11971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49735e+04 -1.52308e+04 -1.26027e+05 3.10214e+04 -9.50060e+04 Temperature Pressure (bar) Constr. rmsd 2.96735e+02 1.64039e+02 1.86915e-04 DD step 18180999 load imb.: force 17.6% Step Time Lambda 18181000 363620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95169e+03 1.20391e+04 3.70314e+01 6.24260e+01 -9.11349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39352e+04 -1.49327e+04 -1.24913e+05 3.14372e+04 -9.34754e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 -5.30330e+01 2.06326e-04 DD step 18181499 load imb.: force 19.2% Step Time Lambda 18181500 363630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98799e+03 1.20971e+04 3.16838e+01 5.10475e+01 -9.07320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44919e+04 -1.51698e+04 -1.25226e+05 3.14922e+04 -9.37337e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 -6.77403e+00 2.06267e-04 DD step 18181999 load imb.: force 20.9% Step Time Lambda 18182000 363640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25466e+03 1.22777e+04 1.91277e+01 5.32028e+01 -9.11221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46457e+04 -1.53101e+04 -1.25473e+05 3.11395e+04 -9.43337e+04 Temperature Pressure (bar) Constr. rmsd 2.97865e+02 5.86905e+01 1.96703e-04 DD step 18182499 load imb.: force 23.4% Step Time Lambda 18182500 363650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06957e+03 1.22340e+04 2.40577e+01 6.09002e+01 -9.16362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46428e+04 -1.52985e+04 -1.26189e+05 3.13182e+04 -9.48707e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 -3.99907e+01 1.88993e-04 DD step 18182999 load imb.: force 22.7% Step Time Lambda 18183000 363660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37525e+03 1.23148e+04 2.89040e+01 8.41285e+01 -9.10514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50793e+04 -1.52648e+04 -1.25592e+05 3.15537e+04 -9.40388e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 4.80803e+01 1.89808e-04 DD step 18183499 load imb.: force 22.1% Step Time Lambda 18183500 363670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19181e+03 1.22685e+04 2.80331e+01 6.92518e+01 -9.09920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46616e+04 -1.51126e+04 -1.25209e+05 3.11124e+04 -9.40962e+04 Temperature Pressure (bar) Constr. rmsd 2.97605e+02 -4.88505e+01 1.77469e-04 DD step 18183999 load imb.: force 19.9% Step Time Lambda 18184000 363680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06711e+03 1.21178e+04 3.28209e+01 5.73489e+01 -9.13702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45799e+04 -1.52036e+04 -1.25879e+05 3.16536e+04 -9.42251e+04 Temperature Pressure (bar) Constr. rmsd 3.02782e+02 1.09109e+01 1.99945e-04 DD step 18184499 load imb.: force 18.5% Step Time Lambda 18184500 363690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86421e+03 1.22917e+04 2.28980e+01 7.54149e+01 -9.10428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46057e+04 -1.51258e+04 -1.25520e+05 3.10564e+04 -9.44637e+04 Temperature Pressure (bar) Constr. rmsd 2.97069e+02 -3.06338e+01 1.84235e-04 DD step 18184999 load imb.: force 18.1% Step Time Lambda 18185000 363700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07487e+03 1.24667e+04 4.15109e+01 9.26459e+01 -9.07067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52132e+04 -1.54513e+04 -1.25695e+05 3.12102e+04 -9.44852e+04 Temperature Pressure (bar) Constr. rmsd 2.98541e+02 6.86013e-01 1.90514e-04 DD step 18185499 load imb.: force 20.2% Step Time Lambda 18185500 363710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18993e+03 1.26674e+04 2.57742e+01 5.78319e+01 -9.11322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49117e+04 -1.54865e+04 -1.25590e+05 3.14337e+04 -9.41558e+04 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 -2.31473e+01 2.03968e-04 DD step 18185999 load imb.: force 20.4% Step Time Lambda 18186000 363720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05242e+03 1.24913e+04 3.73502e+01 5.94137e+01 -9.12576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48007e+04 -1.53864e+04 -1.25804e+05 3.10631e+04 -9.47411e+04 Temperature Pressure (bar) Constr. rmsd 2.97133e+02 -7.65897e+01 1.93533e-04 DD step 18186499 load imb.: force 17.3% Step Time Lambda 18186500 363730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98041e+03 1.22850e+04 3.29909e+01 6.31991e+01 -9.09703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44544e+04 -1.52959e+04 -1.25359e+05 3.16733e+04 -9.36856e+04 Temperature Pressure (bar) Constr. rmsd 3.02971e+02 4.45105e+01 1.90368e-04 DD step 18186999 load imb.: force 21.9% Step Time Lambda 18187000 363740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91428e+03 1.21460e+04 2.37652e+01 5.93056e+01 -9.07184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46176e+04 -1.50589e+04 -1.25251e+05 3.14091e+04 -9.38424e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 7.89522e+00 1.96800e-04 DD step 18187499 load imb.: force 22.9% Step Time Lambda 18187500 363750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07607e+03 1.21286e+04 3.62320e+01 5.74239e+01 -9.13874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44299e+04 -1.51201e+04 -1.25639e+05 3.11861e+04 -9.44530e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 -2.75372e+01 1.96230e-04 DD step 18187999 load imb.: force 19.5% Step Time Lambda 18188000 363760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05770e+03 1.21708e+04 1.69762e+01 5.03480e+01 -9.11569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44389e+04 -1.52431e+04 -1.25543e+05 3.11406e+04 -9.44025e+04 Temperature Pressure (bar) Constr. rmsd 2.97875e+02 -6.37514e+01 1.96268e-04 DD step 18188499 load imb.: force 17.1% Step Time Lambda 18188500 363770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24967e+03 1.25946e+04 3.68715e+01 1.08855e+02 -9.10627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49378e+04 -1.53690e+04 -1.25379e+05 3.12028e+04 -9.41767e+04 Temperature Pressure (bar) Constr. rmsd 2.98470e+02 -1.06494e+01 2.09914e-04 DD step 18188999 load imb.: force 23.1% Step Time Lambda 18189000 363780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20527e+03 1.21596e+04 3.74746e+01 5.64143e+01 -9.12398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40516e+04 -1.51977e+04 -1.25030e+05 3.11160e+04 -9.39143e+04 Temperature Pressure (bar) Constr. rmsd 2.97640e+02 -2.52722e+01 1.89755e-04 DD step 18189499 load imb.: force 18.6% Step Time Lambda 18189500 363790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96413e+03 1.24515e+04 3.06168e+01 6.69783e+01 -9.14612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49663e+04 -1.52969e+04 -1.26211e+05 3.14478e+04 -9.47633e+04 Temperature Pressure (bar) Constr. rmsd 3.00814e+02 2.59178e+00 2.01800e-04 DD step 18189999 load imb.: force 20.0% Step Time Lambda 18190000 363800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18849e+03 1.19936e+04 3.96379e+01 5.33373e+01 -9.07579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45025e+04 -1.52018e+04 -1.25187e+05 3.18338e+04 -9.33532e+04 Temperature Pressure (bar) Constr. rmsd 3.04506e+02 -2.76585e+01 2.10662e-04 DD step 18190499 load imb.: force 18.2% Step Time Lambda 18190500 363810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98182e+03 1.23456e+04 4.05194e+01 7.60001e+01 -9.14403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43557e+04 -1.51812e+04 -1.25533e+05 3.08048e+04 -9.47284e+04 Temperature Pressure (bar) Constr. rmsd 2.94663e+02 2.03384e+01 1.92610e-04 DD step 18190999 load imb.: force 21.4% Step Time Lambda 18191000 363820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08157e+03 1.24018e+04 2.33706e+01 6.17987e+01 -9.03008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53426e+04 -1.51873e+04 -1.25262e+05 3.11577e+04 -9.41044e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 2.41924e+01 2.03499e-04 DD step 18191499 load imb.: force 19.4% Step Time Lambda 18191500 363830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15114e+03 1.23106e+04 3.13159e+01 5.30660e+01 -9.07808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51441e+04 -1.52554e+04 -1.25634e+05 3.14660e+04 -9.41682e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 -7.48917e+01 1.88861e-04 DD step 18191999 load imb.: force 19.4% Step Time Lambda 18192000 363840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23190e+03 1.22796e+04 4.37838e+01 4.36236e+01 -9.12617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40310e+04 -1.52771e+04 -1.24971e+05 3.15755e+04 -9.33954e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 -3.07063e+01 1.96374e-04 DD step 18192499 load imb.: force 17.3% Step Time Lambda 18192500 363850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15211e+03 1.21539e+04 3.95870e+01 6.39735e+01 -9.14720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42375e+04 -1.52703e+04 -1.25570e+05 3.13196e+04 -9.42507e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 -3.06255e+01 1.90453e-04 DD step 18192999 load imb.: force 22.6% Step Time Lambda 18193000 363860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09036e+03 1.22221e+04 2.75384e+01 7.15064e+01 -9.03903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51760e+04 -1.52328e+04 -1.25388e+05 3.15270e+04 -9.38607e+04 Temperature Pressure (bar) Constr. rmsd 3.01571e+02 -8.75162e+01 2.09085e-04 DD step 18193499 load imb.: force 17.6% Step Time Lambda 18193500 363870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03442e+03 1.23757e+04 2.53482e+01 5.49223e+01 -9.06142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50657e+04 -1.52780e+04 -1.25468e+05 3.09839e+04 -9.44837e+04 Temperature Pressure (bar) Constr. rmsd 2.96376e+02 2.63155e+01 1.83795e-04 DD step 18193999 load imb.: force 21.8% Step Time Lambda 18194000 363880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12122e+03 1.21545e+04 2.34490e+01 6.75678e+01 -9.13474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48732e+04 -1.52495e+04 -1.26103e+05 3.15630e+04 -9.45404e+04 Temperature Pressure (bar) Constr. rmsd 3.01915e+02 -8.29377e+01 1.78308e-04 DD step 18194499 load imb.: force 20.2% Step Time Lambda 18194500 363890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14550e+03 1.24211e+04 3.49802e+01 6.26014e+01 -9.09564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55188e+04 -1.53269e+04 -1.26138e+05 3.17534e+04 -9.43845e+04 Temperature Pressure (bar) Constr. rmsd 3.03737e+02 -8.17630e-01 1.97140e-04 DD step 18194999 load imb.: force 22.4% Step Time Lambda 18195000 363900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29709e+03 1.22641e+04 3.98047e+01 6.52410e+01 -9.07375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51143e+04 -1.52930e+04 -1.25479e+05 3.15846e+04 -9.38940e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 -9.58866e+00 2.03811e-04 DD step 18195499 load imb.: force 17.1% Step Time Lambda 18195500 363910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14583e+03 1.23510e+04 3.22087e+01 7.48627e+01 -9.12133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49634e+04 -1.53741e+04 -1.25947e+05 3.16319e+04 -9.43150e+04 Temperature Pressure (bar) Constr. rmsd 3.02575e+02 3.96494e+00 1.99104e-04 DD step 18195999 load imb.: force 18.6% Step Time Lambda 18196000 363920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21130e+03 1.24773e+04 4.07072e+01 7.27402e+01 -9.13161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46826e+04 -1.53436e+04 -1.25540e+05 3.09263e+04 -9.46139e+04 Temperature Pressure (bar) Constr. rmsd 2.95825e+02 -2.95996e+01 1.85795e-04 DD step 18196499 load imb.: force 20.4% Step Time Lambda 18196500 363930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71942e+03 1.22555e+04 3.34324e+01 6.35543e+01 -9.08838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46547e+04 -1.52379e+04 -1.25705e+05 3.12149e+04 -9.44897e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 -4.69515e+00 1.89844e-04 DD step 18196999 load imb.: force 17.3% Step Time Lambda 18197000 363940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19648e+03 1.21410e+04 3.69243e+01 6.66623e+01 -9.14442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51209e+04 -1.52448e+04 -1.26369e+05 3.13896e+04 -9.49792e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 9.33699e+01 1.98158e-04 DD step 18197499 load imb.: force 21.6% Step Time Lambda 18197500 363950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10782e+03 1.23564e+04 3.00678e+01 5.37212e+01 -9.10634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44469e+04 -1.52515e+04 -1.25214e+05 3.15092e+04 -9.37045e+04 Temperature Pressure (bar) Constr. rmsd 3.01401e+02 1.64051e+01 1.91145e-04 DD step 18197999 load imb.: force 21.5% Step Time Lambda 18198000 363960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93295e+03 1.24268e+04 3.12075e+01 5.67775e+01 -9.10008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50099e+04 -1.53565e+04 -1.25919e+05 3.14705e+04 -9.44489e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 -4.08813e+01 2.05383e-04 DD step 18198499 load imb.: force 19.8% Step Time Lambda 18198500 363970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09192e+03 1.23313e+04 3.64290e+01 4.38212e+01 -9.08238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48595e+04 -1.52296e+04 -1.25409e+05 3.17201e+04 -9.36893e+04 Temperature Pressure (bar) Constr. rmsd 3.03418e+02 2.62772e-01 1.96656e-04 DD step 18198999 load imb.: force 20.0% Step Time Lambda 18199000 363980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15768e+03 1.23547e+04 3.93523e+01 6.61634e+01 -9.09983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45341e+04 -1.52300e+04 -1.25144e+05 3.12285e+04 -9.39160e+04 Temperature Pressure (bar) Constr. rmsd 2.98716e+02 -7.55746e+01 1.96061e-04 DD step 18199499 load imb.: force 18.0% Step Time Lambda 18199500 363990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07442e+03 1.21166e+04 5.91870e+01 7.55946e+01 -9.10182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42374e+04 -1.51283e+04 -1.25058e+05 3.13353e+04 -9.37228e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 -4.63837e+01 2.02869e-04 DD step 18199999 load imb.: force 22.7% Step Time Lambda 18200000 364000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89969e+03 1.22043e+04 3.31828e+01 6.13127e+01 -9.09710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53539e+04 -1.52580e+04 -1.26384e+05 3.12119e+04 -9.51725e+04 Temperature Pressure (bar) Constr. rmsd 2.98557e+02 -1.50381e+01 1.98212e-04 DD step 18200499 load imb.: force 19.8% Step Time Lambda 18200500 364010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91674e+03 1.22687e+04 4.85843e+01 6.37634e+01 -9.13462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45456e+04 -1.52270e+04 -1.25821e+05 3.10623e+04 -9.47587e+04 Temperature Pressure (bar) Constr. rmsd 2.97126e+02 3.94086e+00 2.00007e-04 DD step 18200999 load imb.: force 19.1% Step Time Lambda 18201000 364020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99532e+03 1.21177e+04 1.71766e+01 7.40734e+01 -9.07352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43055e+04 -1.51706e+04 -1.25007e+05 3.12583e+04 -9.37486e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 5.46766e+01 1.99649e-04 DD step 18201499 load imb.: force 19.3% Step Time Lambda 18201500 364030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00296e+03 1.23280e+04 2.20740e+01 6.38372e+01 -9.11741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50739e+04 -1.50969e+04 -1.25928e+05 3.07222e+04 -9.52058e+04 Temperature Pressure (bar) Constr. rmsd 2.93873e+02 -5.06297e+01 1.98982e-04 DD step 18201999 load imb.: force 18.6% Step Time Lambda 18202000 364040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15706e+03 1.21439e+04 2.47825e+01 8.32133e+01 -9.15471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40928e+04 -1.51402e+04 -1.25371e+05 3.07207e+04 -9.46505e+04 Temperature Pressure (bar) Constr. rmsd 2.93858e+02 -5.01288e+01 1.96402e-04 DD step 18202499 load imb.: force 21.6% Step Time Lambda 18202500 364050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98199e+03 1.21699e+04 2.82435e+01 6.44546e+01 -9.07636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41825e+04 -1.52225e+04 -1.24924e+05 3.11082e+04 -9.38159e+04 Temperature Pressure (bar) Constr. rmsd 2.97565e+02 -4.65305e+01 1.87029e-04 DD step 18202999 load imb.: force 19.0% Step Time Lambda 18203000 364060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08466e+03 1.21123e+04 3.03900e+01 8.18960e+01 -9.11171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46854e+04 -1.50924e+04 -1.25586e+05 3.13568e+04 -9.42289e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 2.46049e+01 1.97046e-04 DD step 18203499 load imb.: force 20.1% Step Time Lambda 18203500 364070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16281e+03 1.22658e+04 2.65366e+01 5.32463e+01 -9.15151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43214e+04 -1.50895e+04 -1.25418e+05 3.11012e+04 -9.43164e+04 Temperature Pressure (bar) Constr. rmsd 2.97498e+02 -4.64929e+01 1.93417e-04 DD step 18203999 load imb.: force 20.5% Step Time Lambda 18204000 364080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98278e+03 1.23321e+04 2.78734e+01 6.69479e+01 -9.12919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48337e+04 -1.53128e+04 -1.26029e+05 3.12565e+04 -9.47722e+04 Temperature Pressure (bar) Constr. rmsd 2.98984e+02 2.42917e+01 1.94423e-04 DD step 18204499 load imb.: force 22.4% Step Time Lambda 18204500 364090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06505e+03 1.21312e+04 2.67848e+01 8.23353e+01 -9.09022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50218e+04 -1.53300e+04 -1.25949e+05 3.13899e+04 -9.45587e+04 Temperature Pressure (bar) Constr. rmsd 3.00260e+02 -5.69179e+01 1.89981e-04 DD step 18204999 load imb.: force 18.0% Step Time Lambda 18205000 364100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35009e+03 1.20784e+04 2.10256e+01 6.48363e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41147e+04 -1.52455e+04 -1.25122e+05 3.09808e+04 -9.41416e+04 Temperature Pressure (bar) Constr. rmsd 2.96346e+02 -1.69598e+01 1.87736e-04 DD step 18205499 load imb.: force 16.7% Step Time Lambda 18205500 364110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16447e+03 1.22528e+04 2.43719e+01 5.72218e+01 -9.07711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52819e+04 -1.52248e+04 -1.25779e+05 3.15876e+04 -9.41914e+04 Temperature Pressure (bar) Constr. rmsd 3.02151e+02 5.92745e+01 1.98469e-04 DD step 18205999 load imb.: force 21.3% Step Time Lambda 18206000 364120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31442e+03 1.20969e+04 5.26151e+01 6.30002e+01 -9.10752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50745e+04 -1.51710e+04 -1.25794e+05 3.15782e+04 -9.42156e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 3.52310e+01 1.92092e-04 DD step 18206499 load imb.: force 24.2% Step Time Lambda 18206500 364130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01889e+03 1.21723e+04 3.47562e+01 6.70486e+01 -9.05687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52947e+04 -1.51492e+04 -1.25720e+05 3.13376e+04 -9.43820e+04 Temperature Pressure (bar) Constr. rmsd 2.99759e+02 6.16668e+00 1.90814e-04 DD step 18206999 load imb.: force 20.3% Step Time Lambda 18207000 364140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04150e+03 1.21527e+04 3.92027e+01 5.43688e+01 -9.12231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46040e+04 -1.51131e+04 -1.25652e+05 3.16729e+04 -9.39794e+04 Temperature Pressure (bar) Constr. rmsd 3.02967e+02 4.57305e+01 1.95514e-04 DD step 18207499 load imb.: force 21.7% Step Time Lambda 18207500 364150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87832e+03 1.23008e+04 3.25745e+01 6.30096e+01 -9.10312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49858e+04 -1.52518e+04 -1.25994e+05 3.10878e+04 -9.49062e+04 Temperature Pressure (bar) Constr. rmsd 2.97370e+02 1.20838e+02 1.89326e-04 DD step 18207999 load imb.: force 18.7% Step Time Lambda 18208000 364160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10742e+03 1.19697e+04 2.50056e+01 7.24698e+01 -9.09307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41262e+04 -1.51491e+04 -1.25031e+05 3.16163e+04 -9.34151e+04 Temperature Pressure (bar) Constr. rmsd 3.02425e+02 2.80558e+01 1.97175e-04 DD step 18208499 load imb.: force 20.6% Step Time Lambda 18208500 364170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81901e+03 1.22667e+04 2.48343e+01 4.83057e+01 -9.09671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49254e+04 -1.51353e+04 -1.25869e+05 3.11342e+04 -9.47348e+04 Temperature Pressure (bar) Constr. rmsd 2.97813e+02 -2.80280e+01 1.94195e-04 DD step 18208999 load imb.: force 19.1% Step Time Lambda 18209000 364180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07278e+03 1.23815e+04 4.24235e+01 3.80273e+01 -9.17146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50268e+04 -1.53850e+04 -1.26592e+05 3.14403e+04 -9.51514e+04 Temperature Pressure (bar) Constr. rmsd 3.00741e+02 -7.88104e+01 2.03757e-04 DD step 18209499 load imb.: force 21.4% Step Time Lambda 18209500 364190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21260e+03 1.21512e+04 4.00696e+01 5.53359e+01 -9.12234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49839e+04 -1.52612e+04 -1.26009e+05 3.12192e+04 -9.47901e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 -3.96419e+01 1.97656e-04 DD step 18209999 load imb.: force 19.3% Step Time Lambda 18210000 364200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93002e+03 1.22072e+04 4.23241e+01 5.18233e+01 -9.09289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43474e+04 -1.51445e+04 -1.25189e+05 3.09522e+04 -9.42372e+04 Temperature Pressure (bar) Constr. rmsd 2.96073e+02 -4.58548e+01 1.89933e-04 DD step 18210499 load imb.: force 19.9% Step Time Lambda 18210500 364210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99173e+03 1.23102e+04 2.46698e+01 8.64097e+01 -9.13605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48251e+04 -1.51945e+04 -1.25967e+05 3.18449e+04 -9.41222e+04 Temperature Pressure (bar) Constr. rmsd 3.04612e+02 2.93938e+01 2.06301e-04 DD step 18210999 load imb.: force 19.4% Step Time Lambda 18211000 364220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01308e+03 1.20958e+04 3.61167e+01 6.50444e+01 -9.13216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49884e+04 -1.52481e+04 -1.26348e+05 3.14148e+04 -9.49333e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 -1.22672e+01 2.00580e-04 DD step 18211499 load imb.: force 23.0% Step Time Lambda 18211500 364230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94157e+03 1.21225e+04 2.18961e+01 6.51228e+01 -9.13859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42433e+04 -1.51500e+04 -1.25628e+05 3.17781e+04 -9.38499e+04 Temperature Pressure (bar) Constr. rmsd 3.03973e+02 -2.85906e+01 2.08113e-04 DD step 18211999 load imb.: force 20.7% Step Time Lambda 18212000 364240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07797e+03 1.21568e+04 3.02859e+01 5.23669e+01 -9.15162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45488e+04 -1.51246e+04 -1.25872e+05 3.11880e+04 -9.46841e+04 Temperature Pressure (bar) Constr. rmsd 2.98328e+02 4.52906e+00 1.88122e-04 DD step 18212499 load imb.: force 21.2% Step Time Lambda 18212500 364250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04346e+03 1.23940e+04 3.35974e+01 5.58180e+01 -9.15924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51469e+04 -1.53505e+04 -1.26563e+05 3.17196e+04 -9.48433e+04 Temperature Pressure (bar) Constr. rmsd 3.03414e+02 4.27074e+01 1.99416e-04 DD step 18212999 load imb.: force 20.7% Step Time Lambda 18213000 364260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05315e+03 1.22034e+04 2.78622e+01 5.25933e+01 -9.15505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46421e+04 -1.52613e+04 -1.26117e+05 3.12760e+04 -9.48409e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 -6.13908e+01 2.07987e-04 DD step 18213499 load imb.: force 21.1% Step Time Lambda 18213500 364270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13093e+03 1.21963e+04 2.43767e+01 5.12354e+01 -9.09492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47203e+04 -1.51569e+04 -1.25424e+05 3.12460e+04 -9.41775e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 8.65918e+01 2.01268e-04 DD step 18213999 load imb.: force 24.0% Step Time Lambda 18214000 364280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08167e+03 1.23375e+04 3.14093e+01 7.34043e+01 -9.12730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46492e+04 -1.52598e+04 -1.25658e+05 3.10313e+04 -9.46267e+04 Temperature Pressure (bar) Constr. rmsd 2.96830e+02 2.08667e+01 1.84963e-04 DD step 18214499 load imb.: force 18.4% Step Time Lambda 18214500 364290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91815e+03 1.24731e+04 2.48073e+01 6.68956e+01 -9.09370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46409e+04 -1.51877e+04 -1.25283e+05 3.11044e+04 -9.41783e+04 Temperature Pressure (bar) Constr. rmsd 2.97528e+02 -5.30780e+01 2.01832e-04 DD step 18214999 load imb.: force 18.9% Step Time Lambda 18215000 364300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09746e+03 1.24738e+04 4.24483e+01 5.43528e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49145e+04 -1.52303e+04 -1.25576e+05 3.16897e+04 -9.38862e+04 Temperature Pressure (bar) Constr. rmsd 3.03127e+02 -1.08733e+01 2.00187e-04 DD step 18215499 load imb.: force 21.8% Step Time Lambda 18215500 364310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16901e+03 1.23784e+04 3.02344e+01 7.63286e+01 -9.12593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44903e+04 -1.53974e+04 -1.25493e+05 3.12709e+04 -9.42221e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 -1.99392e+01 1.99811e-04 DD step 18215999 load imb.: force 23.2% Step Time Lambda 18216000 364320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16234e+03 1.21940e+04 4.63047e+01 6.72441e+01 -9.10761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49757e+04 -1.51715e+04 -1.25753e+05 3.11033e+04 -9.46501e+04 Temperature Pressure (bar) Constr. rmsd 2.97518e+02 -4.96382e+01 1.97948e-04 DD step 18216499 load imb.: force 18.7% Step Time Lambda 18216500 364330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96054e+03 1.23395e+04 3.05525e+01 6.34893e+01 -9.13851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45989e+04 -1.52348e+04 -1.25825e+05 3.14081e+04 -9.44167e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 9.57986e+00 1.97054e-04 DD step 18216999 load imb.: force 18.0% Step Time Lambda 18217000 364340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16692e+03 1.23849e+04 3.56294e+01 5.35570e+01 -9.08074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49974e+04 -1.54067e+04 -1.25570e+05 3.11816e+04 -9.43888e+04 Temperature Pressure (bar) Constr. rmsd 2.98267e+02 1.29009e+02 2.00714e-04 DD step 18217499 load imb.: force 20.8% Step Time Lambda 18217500 364350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85656e+03 1.24142e+04 3.44501e+01 5.47612e+01 -9.08330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43259e+04 -1.52664e+04 -1.25065e+05 3.12440e+04 -9.38213e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 -4.22865e+00 1.87286e-04 DD step 18217999 load imb.: force 19.7% Step Time Lambda 18218000 364360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06246e+03 1.20265e+04 5.29964e+01 5.96488e+01 -9.15330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42157e+04 -1.51585e+04 -1.25706e+05 3.14014e+04 -9.43041e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 -4.40463e+01 1.94931e-04 DD step 18218499 load imb.: force 21.6% Step Time Lambda 18218500 364370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00391e+03 1.22558e+04 3.78126e+01 6.75774e+01 -9.10698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47739e+04 -1.52132e+04 -1.25692e+05 3.14929e+04 -9.41990e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 2.37151e+01 1.99532e-04 DD step 18218999 load imb.: force 19.9% Step Time Lambda 18219000 364380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92496e+03 1.21456e+04 4.12133e+01 6.68174e+01 -9.11514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49214e+04 -1.53119e+04 -1.26206e+05 3.17728e+04 -9.44332e+04 Temperature Pressure (bar) Constr. rmsd 3.03923e+02 1.22637e+02 2.02883e-04 DD step 18219499 load imb.: force 21.2% Step Time Lambda 18219500 364390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98583e+03 1.21037e+04 3.55303e+01 6.89550e+01 -9.09570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45432e+04 -1.52510e+04 -1.25557e+05 3.13175e+04 -9.42398e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 7.68035e+01 1.92339e-04 DD step 18219999 load imb.: force 20.6% Step Time Lambda 18220000 364400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95939e+03 1.23128e+04 4.50287e+01 6.81361e+01 -9.12632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49313e+04 -1.53438e+04 -1.26153e+05 3.14630e+04 -9.46901e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 2.51363e+01 1.98537e-04 DD step 18220499 load imb.: force 21.7% Step Time Lambda 18220500 364410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19117e+03 1.25032e+04 4.47301e+01 6.51014e+01 -9.14452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47880e+04 -1.53692e+04 -1.25798e+05 3.11950e+04 -9.46033e+04 Temperature Pressure (bar) Constr. rmsd 2.98396e+02 1.59488e+01 1.91128e-04 DD step 18220999 load imb.: force 19.2% Step Time Lambda 18221000 364420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03959e+03 1.23339e+04 2.96879e+01 6.87737e+01 -9.11262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49841e+04 -1.53234e+04 -1.25962e+05 3.10609e+04 -9.49008e+04 Temperature Pressure (bar) Constr. rmsd 2.97113e+02 4.72014e+01 1.93361e-04 DD step 18221499 load imb.: force 19.9% Step Time Lambda 18221500 364430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14810e+03 1.23373e+04 2.89502e+01 5.08505e+01 -9.12476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50764e+04 -1.52590e+04 -1.26018e+05 3.13295e+04 -9.46882e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 -1.16438e+01 2.01684e-04 DD step 18221999 load imb.: force 23.7% Step Time Lambda 18222000 364440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18710e+03 1.21953e+04 2.72948e+01 7.45277e+01 -9.12827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44069e+04 -1.51494e+04 -1.25355e+05 3.13615e+04 -9.39932e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 2.85217e+00 1.91956e-04 DD step 18222499 load imb.: force 22.8% Step Time Lambda 18222500 364450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99351e+03 1.21551e+04 3.54029e+01 7.45381e+01 -9.14623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47994e+04 -1.52711e+04 -1.26274e+05 3.12461e+04 -9.50281e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 -1.27910e+01 1.93908e-04 DD step 18222999 load imb.: force 23.7% Step Time Lambda 18223000 364460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06441e+03 1.23040e+04 3.82210e+01 6.60403e+01 -9.08756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49004e+04 -1.53864e+04 -1.25690e+05 3.11142e+04 -9.45756e+04 Temperature Pressure (bar) Constr. rmsd 2.97622e+02 -1.13758e+01 1.90213e-04 DD step 18223499 load imb.: force 20.0% Step Time Lambda 18223500 364470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16645e+03 1.22430e+04 4.44709e+01 8.12487e+01 -9.11420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49527e+04 -1.51306e+04 -1.25690e+05 3.13913e+04 -9.42989e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 2.74695e+01 2.01218e-04 DD step 18223999 load imb.: force 17.6% Step Time Lambda 18224000 364480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35235e+03 1.23764e+04 2.59337e+01 7.58527e+01 -9.14725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46317e+04 -1.54351e+04 -1.25709e+05 3.14438e+04 -9.42649e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 -5.01502e+01 1.89160e-04 DD step 18224499 load imb.: force 20.1% Step Time Lambda 18224500 364490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12529e+03 1.21128e+04 3.42042e+01 5.31064e+01 -9.13021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43931e+04 -1.53133e+04 -1.25683e+05 3.15877e+04 -9.40955e+04 Temperature Pressure (bar) Constr. rmsd 3.02151e+02 -2.03058e+01 2.01236e-04 DD step 18224999 load imb.: force 17.1% Step Time Lambda 18225000 364500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00365e+03 1.23739e+04 2.52848e+01 6.62893e+01 -9.12741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51368e+04 -1.52454e+04 -1.26187e+05 3.13378e+04 -9.48495e+04 Temperature Pressure (bar) Constr. rmsd 2.99761e+02 -2.17547e+01 2.03759e-04 DD step 18225499 load imb.: force 19.2% Step Time Lambda 18225500 364510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94897e+03 1.23029e+04 1.51753e+01 7.31652e+01 -9.09575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47393e+04 -1.52516e+04 -1.25608e+05 3.18708e+04 -9.37374e+04 Temperature Pressure (bar) Constr. rmsd 3.04860e+02 -2.48522e+01 1.95190e-04 DD step 18225999 load imb.: force 19.7% Step Time Lambda 18226000 364520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21268e+03 1.22467e+04 2.65513e+01 5.76063e+01 -9.12470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50075e+04 -1.51913e+04 -1.25902e+05 3.16267e+04 -9.42756e+04 Temperature Pressure (bar) Constr. rmsd 3.02525e+02 5.64972e+01 1.98026e-04 DD step 18226499 load imb.: force 17.9% Step Time Lambda 18226500 364530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82332e+03 1.22378e+04 3.35043e+01 4.75968e+01 -9.06532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48197e+04 -1.51898e+04 -1.25520e+05 3.16618e+04 -9.38587e+04 Temperature Pressure (bar) Constr. rmsd 3.02861e+02 2.31679e+01 2.00059e-04 DD step 18226999 load imb.: force 27.2% Step Time Lambda 18227000 364540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02620e+03 1.21443e+04 3.19658e+01 4.60154e+01 -9.12578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42788e+04 -1.51306e+04 -1.25419e+05 3.19546e+04 -9.34641e+04 Temperature Pressure (bar) Constr. rmsd 3.05661e+02 -2.87483e+01 1.89670e-04 DD step 18227499 load imb.: force 24.3% Step Time Lambda 18227500 364550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97133e+03 1.22059e+04 2.60808e+01 7.69477e+01 -9.13216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49602e+04 -1.53355e+04 -1.26337e+05 3.19616e+04 -9.43755e+04 Temperature Pressure (bar) Constr. rmsd 3.05728e+02 -6.78792e+01 2.04544e-04 DD step 18227999 load imb.: force 22.9% Step Time Lambda 18228000 364560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10436e+03 1.21331e+04 1.62080e+01 7.67691e+01 -9.06870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43988e+04 -1.51096e+04 -1.24865e+05 3.21272e+04 -9.27378e+04 Temperature Pressure (bar) Constr. rmsd 3.07312e+02 6.80923e+01 1.98020e-04 DD step 18228499 load imb.: force 18.7% Step Time Lambda 18228500 364570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10382e+03 1.23626e+04 1.95114e+01 6.15090e+01 -9.07031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56014e+04 -1.54775e+04 -1.26235e+05 3.21389e+04 -9.40956e+04 Temperature Pressure (bar) Constr. rmsd 3.07424e+02 -5.93423e+01 1.95227e-04 DD step 18228999 load imb.: force 17.8% Step Time Lambda 18229000 364580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05940e+03 1.23563e+04 2.33844e+01 6.40612e+01 -9.11209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50106e+04 -1.53091e+04 -1.25937e+05 3.13261e+04 -9.46112e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 -8.06223e+01 1.99358e-04 DD step 18229499 load imb.: force 18.6% Step Time Lambda 18229500 364590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06578e+03 1.23899e+04 3.40642e+01 4.99318e+01 -9.06014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55619e+04 -1.53286e+04 -1.25952e+05 3.15762e+04 -9.43760e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 -4.06506e+01 1.95158e-04 DD step 18229999 load imb.: force 18.3% Step Time Lambda 18230000 364600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92622e+03 1.20839e+04 3.74852e+01 5.60883e+01 -9.05757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42940e+04 -1.50551e+04 -1.24821e+05 3.11526e+04 -9.36685e+04 Temperature Pressure (bar) Constr. rmsd 2.97990e+02 3.00285e+01 2.04991e-04 DD step 18230499 load imb.: force 22.3% Step Time Lambda 18230500 364610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42447e+03 1.20213e+04 1.62241e+01 9.47991e+01 -9.11686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47307e+04 -1.52992e+04 -1.25642e+05 3.16513e+04 -9.39904e+04 Temperature Pressure (bar) Constr. rmsd 3.02760e+02 -3.02176e+01 1.92414e-04 DD step 18230999 load imb.: force 20.7% Step Time Lambda 18231000 364620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11851e+03 1.19169e+04 2.75886e+01 3.73331e+01 -9.08665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42962e+04 -1.52073e+04 -1.25270e+05 3.15859e+04 -9.36838e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 1.19659e+01 1.82116e-04 DD step 18231499 load imb.: force 17.5% Step Time Lambda 18231500 364630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18862e+03 1.22883e+04 3.38784e+01 6.05296e+01 -9.16376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48848e+04 -1.53562e+04 -1.26307e+05 3.12056e+04 -9.51016e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 3.76135e+01 1.92903e-04 DD step 18231999 load imb.: force 16.7% Step Time Lambda 18232000 364640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19311e+03 1.22088e+04 3.14311e+01 6.02555e+01 -9.14167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42890e+04 -1.53227e+04 -1.25535e+05 3.12069e+04 -9.43279e+04 Temperature Pressure (bar) Constr. rmsd 2.98509e+02 -2.97952e+01 1.86082e-04 DD step 18232499 load imb.: force 18.6% Step Time Lambda 18232500 364650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26281e+03 1.20909e+04 3.05090e+01 7.66754e+01 -9.12584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46160e+04 -1.52692e+04 -1.25683e+05 3.14305e+04 -9.42522e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 6.50467e+01 1.92160e-04 DD step 18232999 load imb.: force 16.9% Step Time Lambda 18233000 364660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95467e+03 1.21706e+04 3.23835e+01 5.47237e+01 -9.11940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45734e+04 -1.51796e+04 -1.25735e+05 3.17877e+04 -9.39470e+04 Temperature Pressure (bar) Constr. rmsd 3.04065e+02 -3.30870e+01 1.98006e-04 DD step 18233499 load imb.: force 18.2% Step Time Lambda 18233500 364670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81202e+03 1.22892e+04 2.61171e+01 6.93931e+01 -9.13262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43501e+04 -1.52275e+04 -1.25707e+05 3.09890e+04 -9.47180e+04 Temperature Pressure (bar) Constr. rmsd 2.96425e+02 2.49289e+00 1.86161e-04 DD step 18233999 load imb.: force 22.9% Step Time Lambda 18234000 364680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11599e+03 1.23436e+04 2.52269e+01 6.44141e+01 -9.07880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47518e+04 -1.53729e+04 -1.25363e+05 3.14013e+04 -9.39622e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 -4.43770e+01 2.00107e-04 DD step 18234499 load imb.: force 19.0% Step Time Lambda 18234500 364690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07827e+03 1.21487e+04 2.10772e+01 5.23360e+01 -9.10711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50532e+04 -1.52413e+04 -1.26065e+05 3.13146e+04 -9.47506e+04 Temperature Pressure (bar) Constr. rmsd 2.99539e+02 -5.76223e-01 1.96302e-04 DD step 18234999 load imb.: force 19.1% Step Time Lambda 18235000 364700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10724e+03 1.20625e+04 4.68349e+01 5.60488e+01 -9.10362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47641e+04 -1.52670e+04 -1.25795e+05 3.14284e+04 -9.43664e+04 Temperature Pressure (bar) Constr. rmsd 3.00628e+02 3.85336e+01 1.97172e-04 DD step 18235499 load imb.: force 21.6% Step Time Lambda 18235500 364710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95261e+03 1.23074e+04 2.72882e+01 4.13431e+01 -9.15128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50430e+04 -1.53114e+04 -1.26539e+05 3.15128e+04 -9.50257e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 -3.51714e+01 1.92939e-04 DD step 18235999 load imb.: force 20.0% Step Time Lambda 18236000 364720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03975e+03 1.22062e+04 2.66739e+01 5.92161e+01 -9.07358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45970e+04 -1.52509e+04 -1.25252e+05 3.18121e+04 -9.34397e+04 Temperature Pressure (bar) Constr. rmsd 3.04298e+02 -1.56128e+01 1.93564e-04 DD step 18236499 load imb.: force 22.5% Step Time Lambda 18236500 364730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01124e+03 1.21805e+04 2.63124e+01 7.69785e+01 -9.13295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43113e+04 -1.51133e+04 -1.25459e+05 3.15970e+04 -9.38620e+04 Temperature Pressure (bar) Constr. rmsd 3.02240e+02 -6.34384e+00 1.91745e-04 DD step 18236999 load imb.: force 19.8% Step Time Lambda 18237000 364740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03733e+03 1.22405e+04 2.11378e+01 6.22738e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44632e+04 -1.51241e+04 -1.25325e+05 3.14864e+04 -9.38387e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 -9.99399e+01 1.94131e-04 DD step 18237499 load imb.: force 19.1% Step Time Lambda 18237500 364750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93005e+03 1.22829e+04 2.94933e+01 6.01639e+01 -9.07937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50898e+04 -1.53265e+04 -1.25907e+05 3.14839e+04 -9.44235e+04 Temperature Pressure (bar) Constr. rmsd 3.01159e+02 -4.81614e+00 1.91171e-04 DD step 18237999 load imb.: force 20.9% Step Time Lambda 18238000 364760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01103e+03 1.19522e+04 2.48682e+01 6.85010e+01 -9.07831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46395e+04 -1.51260e+04 -1.25492e+05 3.11033e+04 -9.43886e+04 Temperature Pressure (bar) Constr. rmsd 2.97518e+02 5.11697e+01 2.04657e-04 DD step 18238499 load imb.: force 20.7% Step Time Lambda 18238500 364770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24072e+03 1.23364e+04 3.59271e+01 7.24493e+01 -9.12085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55429e+04 -1.53350e+04 -1.26401e+05 3.15060e+04 -9.48949e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 9.14519e+01 2.06063e-04 DD step 18238999 load imb.: force 18.9% Step Time Lambda 18239000 364780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85306e+03 1.21899e+04 2.60705e+01 6.97678e+01 -9.14159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42247e+04 -1.52494e+04 -1.25751e+05 3.14493e+04 -9.43019e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 -1.81171e+01 1.96406e-04 DD step 18239499 load imb.: force 20.3% Step Time Lambda 18239500 364790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98749e+03 1.23625e+04 2.75410e+01 4.47621e+01 -9.16078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47810e+04 -1.53098e+04 -1.26276e+05 3.10559e+04 -9.52204e+04 Temperature Pressure (bar) Constr. rmsd 2.97065e+02 -1.48242e+02 2.02588e-04 DD step 18239999 load imb.: force 23.1% Step Time Lambda 18240000 364800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04709e+03 1.22307e+04 1.99375e+01 7.28876e+01 -9.16596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45505e+04 -1.51572e+04 -1.25997e+05 3.08951e+04 -9.51016e+04 Temperature Pressure (bar) Constr. rmsd 2.95527e+02 -2.88202e+01 1.93239e-04 DD step 18240499 load imb.: force 23.3% Step Time Lambda 18240500 364810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09177e+03 1.24401e+04 2.90825e+01 6.91466e+01 -9.09753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48702e+04 -1.52287e+04 -1.25444e+05 3.16544e+04 -9.37897e+04 Temperature Pressure (bar) Constr. rmsd 3.02789e+02 1.45721e+02 2.06470e-04 DD step 18240999 load imb.: force 17.6% Step Time Lambda 18241000 364820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82304e+03 1.23550e+04 4.37957e+01 6.16431e+01 -9.07443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53861e+04 -1.52391e+04 -1.26086e+05 3.17209e+04 -9.43651e+04 Temperature Pressure (bar) Constr. rmsd 3.03426e+02 3.62386e+01 2.08603e-04 DD step 18241499 load imb.: force 22.1% Step Time Lambda 18241500 364830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06181e+03 1.21051e+04 2.83534e+01 4.16922e+01 -9.12378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45171e+04 -1.52682e+04 -1.25786e+05 3.11253e+04 -9.46608e+04 Temperature Pressure (bar) Constr. rmsd 2.97728e+02 -3.92352e+01 1.99409e-04 DD step 18241999 load imb.: force 22.7% Step Time Lambda 18242000 364840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03676e+03 1.21268e+04 3.05969e+01 5.31577e+01 -9.09326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48328e+04 -1.52673e+04 -1.25785e+05 3.13037e+04 -9.44816e+04 Temperature Pressure (bar) Constr. rmsd 2.99436e+02 1.22009e+02 2.08153e-04 DD step 18242499 load imb.: force 18.4% Step Time Lambda 18242500 364850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88548e+03 1.23482e+04 3.23874e+01 5.39900e+01 -9.12581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54280e+04 -1.52956e+04 -1.26662e+05 3.18400e+04 -9.48217e+04 Temperature Pressure (bar) Constr. rmsd 3.04565e+02 -6.43025e+00 1.95208e-04 DD step 18242999 load imb.: force 20.9% Step Time Lambda 18243000 364860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04406e+03 1.24176e+04 1.58716e+01 5.04376e+01 -9.10375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53075e+04 -1.53873e+04 -1.26204e+05 3.14393e+04 -9.47650e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 -3.99620e+01 1.94486e-04 DD step 18243499 load imb.: force 21.5% Step Time Lambda 18243500 364870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23579e+03 1.21722e+04 5.24048e+01 5.57614e+01 -9.15634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39184e+04 -1.51681e+04 -1.25134e+05 3.07772e+04 -9.43565e+04 Temperature Pressure (bar) Constr. rmsd 2.94399e+02 4.19538e+01 1.97803e-04 DD step 18243999 load imb.: force 22.1% Step Time Lambda 18244000 364880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19155e+03 1.21518e+04 2.60251e+01 6.11979e+01 -9.10106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43062e+04 -1.52062e+04 -1.25093e+05 3.14503e+04 -9.36423e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 -9.98423e+00 2.02932e-04 DD step 18244499 load imb.: force 19.9% Step Time Lambda 18244500 364890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06360e+03 1.21880e+04 2.54886e+01 6.49840e+01 -9.05117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48557e+04 -1.52352e+04 -1.25261e+05 3.15665e+04 -9.36940e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -4.27897e+01 1.88292e-04 DD step 18244999 load imb.: force 22.5% Step Time Lambda 18245000 364900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99802e+03 1.18992e+04 3.79858e+01 7.42777e+01 -9.10774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43334e+04 -1.49425e+04 -1.25344e+05 3.11340e+04 -9.42099e+04 Temperature Pressure (bar) Constr. rmsd 2.97812e+02 5.56587e+01 1.88099e-04 DD step 18245499 load imb.: force 21.5% Step Time Lambda 18245500 364910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82000e+03 1.21796e+04 4.16879e+01 6.43358e+01 -9.02030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52812e+04 -1.50750e+04 -1.25454e+05 3.14674e+04 -9.39862e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 5.03076e+01 2.08098e-04 DD step 18245999 load imb.: force 19.6% Step Time Lambda 18246000 364920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91490e+03 1.20978e+04 3.28570e+01 4.61599e+01 -9.05251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46563e+04 -1.52142e+04 -1.25304e+05 3.12935e+04 -9.40104e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 2.76073e+01 1.99423e-04 DD step 18246499 load imb.: force 20.9% Step Time Lambda 18246500 364930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01391e+03 1.21666e+04 3.07087e+01 6.20450e+01 -9.09591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48455e+04 -1.53151e+04 -1.25846e+05 3.13790e+04 -9.44675e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 3.59522e+01 1.96806e-04 DD step 18246999 load imb.: force 18.5% Step Time Lambda 18247000 364940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91779e+03 1.20958e+04 2.88267e+01 7.71322e+01 -9.10658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41674e+04 -1.50978e+04 -1.25211e+05 3.13055e+04 -9.39059e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 6.84932e+01 1.93736e-04 DD step 18247499 load imb.: force 21.3% Step Time Lambda 18247500 364950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88150e+03 1.22527e+04 2.02913e+01 7.44377e+01 -9.07625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50821e+04 -1.52064e+04 -1.25822e+05 3.16505e+04 -9.41715e+04 Temperature Pressure (bar) Constr. rmsd 3.02753e+02 8.32468e+01 2.01642e-04 DD step 18247999 load imb.: force 23.1% Step Time Lambda 18248000 364960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74871e+03 1.21383e+04 2.15649e+01 5.50563e+01 -9.10259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39354e+04 -1.50089e+04 -1.25007e+05 3.14729e+04 -9.35337e+04 Temperature Pressure (bar) Constr. rmsd 3.01054e+02 5.73071e+01 2.12104e-04 DD step 18248499 load imb.: force 18.4% Step Time Lambda 18248500 364970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88131e+03 1.23123e+04 2.59708e+01 6.36274e+01 -9.16696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46543e+04 -1.52448e+04 -1.26286e+05 3.10513e+04 -9.52342e+04 Temperature Pressure (bar) Constr. rmsd 2.97021e+02 -9.74502e+00 2.04433e-04 DD step 18248999 load imb.: force 22.5% Step Time Lambda 18249000 364980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98945e+03 1.22162e+04 3.21577e+01 7.36724e+01 -9.12568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47767e+04 -1.51068e+04 -1.25829e+05 3.10218e+04 -9.48070e+04 Temperature Pressure (bar) Constr. rmsd 2.96738e+02 1.15866e+02 1.94900e-04 DD step 18249499 load imb.: force 21.9% Step Time Lambda 18249500 364990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91369e+03 1.22475e+04 2.63752e+01 8.71182e+01 -9.09253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45800e+04 -1.52548e+04 -1.25485e+05 3.19586e+04 -9.35269e+04 Temperature Pressure (bar) Constr. rmsd 3.05700e+02 1.55436e+01 2.03482e-04 DD step 18249999 load imb.: force 20.9% Step Time Lambda 18250000 365000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89183e+03 1.22779e+04 2.96802e+01 4.87267e+01 -9.10543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48648e+04 -1.52081e+04 -1.25879e+05 3.13373e+04 -9.45417e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 5.68048e+01 1.99477e-04 DD step 18250499 load imb.: force 19.9% Step Time Lambda 18250500 365010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17464e+03 1.21844e+04 1.77692e+01 7.43030e+01 -9.17906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49173e+04 -1.53651e+04 -1.26622e+05 3.16861e+04 -9.49359e+04 Temperature Pressure (bar) Constr. rmsd 3.03093e+02 8.81169e+01 2.14984e-04 DD step 18250999 load imb.: force 18.1% Step Time Lambda 18251000 365020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09507e+03 1.21073e+04 2.10585e+01 4.33529e+01 -9.10696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46030e+04 -1.51881e+04 -1.25594e+05 3.17278e+04 -9.38663e+04 Temperature Pressure (bar) Constr. rmsd 3.03492e+02 2.53172e+01 2.00836e-04 DD step 18251499 load imb.: force 25.6% Step Time Lambda 18251500 365030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10356e+03 1.22555e+04 2.03592e+01 6.71877e+01 -9.06243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48237e+04 -1.51862e+04 -1.25188e+05 3.12172e+04 -9.39705e+04 Temperature Pressure (bar) Constr. rmsd 2.98608e+02 -8.77280e+01 1.93916e-04 DD step 18251999 load imb.: force 17.8% Step Time Lambda 18252000 365040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28338e+03 1.21485e+04 2.82906e+01 6.95708e+01 -9.10572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51040e+04 -1.52341e+04 -1.25865e+05 3.09845e+04 -9.48809e+04 Temperature Pressure (bar) Constr. rmsd 2.96382e+02 -1.23007e+01 1.87483e-04 DD step 18252499 load imb.: force 19.9% Step Time Lambda 18252500 365050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13946e+03 1.23977e+04 3.54749e+01 5.60921e+01 -9.13723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50320e+04 -1.54185e+04 -1.26194e+05 3.13335e+04 -9.48605e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 -1.99037e+01 2.03432e-04 DD step 18252999 load imb.: force 24.3% Step Time Lambda 18253000 365060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14752e+03 1.22008e+04 3.16970e+01 6.29202e+01 -9.09323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50073e+04 -1.51825e+04 -1.25679e+05 3.11696e+04 -9.45095e+04 Temperature Pressure (bar) Constr. rmsd 2.98152e+02 -5.44668e+01 1.84797e-04 DD step 18253499 load imb.: force 19.4% Step Time Lambda 18253500 365070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20483e+03 1.21743e+04 5.52926e+01 7.91281e+01 -9.11517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44223e+04 -1.53464e+04 -1.25407e+05 3.13724e+04 -9.40345e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 -2.86560e+01 1.91136e-04 DD step 18253999 load imb.: force 18.9% Step Time Lambda 18254000 365080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97232e+03 1.21380e+04 4.26049e+01 4.78463e+01 -9.11840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50052e+04 -1.50966e+04 -1.26085e+05 3.15390e+04 -9.45462e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 3.30602e+01 1.90602e-04 DD step 18254499 load imb.: force 20.6% Step Time Lambda 18254500 365090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94224e+03 1.23525e+04 3.79553e+01 8.08804e+01 -9.10238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54551e+04 -1.52296e+04 -1.26295e+05 3.14375e+04 -9.48575e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 -4.54013e+01 1.92861e-04 DD step 18254999 load imb.: force 20.4% Step Time Lambda 18255000 365100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02126e+03 1.20197e+04 4.49760e+01 7.34516e+01 -9.12422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49006e+04 -1.52035e+04 -1.26187e+05 3.12533e+04 -9.49336e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 1.30783e+02 1.95111e-04 DD step 18255499 load imb.: force 16.7% Step Time Lambda 18255500 365110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04660e+03 1.23212e+04 3.60231e+01 6.92074e+01 -9.06487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49966e+04 -1.53027e+04 -1.25475e+05 3.17553e+04 -9.37197e+04 Temperature Pressure (bar) Constr. rmsd 3.03755e+02 -1.18945e+01 1.95393e-04 DD step 18255999 load imb.: force 18.5% Step Time Lambda 18256000 365120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16545e+03 1.23813e+04 4.06169e+01 5.75445e+01 -9.18487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45122e+04 -1.52608e+04 -1.25977e+05 3.14079e+04 -9.45689e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 -1.47841e+02 2.02321e-04 DD step 18256499 load imb.: force 18.4% Step Time Lambda 18256500 365130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91118e+03 1.22862e+04 2.77809e+01 6.06971e+01 -9.09479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44131e+04 -1.52240e+04 -1.25299e+05 3.11966e+04 -9.41026e+04 Temperature Pressure (bar) Constr. rmsd 2.98411e+02 -4.42910e+01 1.79211e-04 DD step 18256999 load imb.: force 23.6% Step Time Lambda 18257000 365140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16932e+03 1.24561e+04 2.71863e+01 5.08196e+01 -9.07659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55069e+04 -1.53279e+04 -1.25897e+05 3.14509e+04 -9.44463e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 4.12020e+01 2.04918e-04 DD step 18257499 load imb.: force 22.3% Step Time Lambda 18257500 365150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87090e+03 1.25086e+04 2.94941e+01 6.23971e+01 -9.13243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47977e+04 -1.53166e+04 -1.25967e+05 3.17000e+04 -9.42672e+04 Temperature Pressure (bar) Constr. rmsd 3.03226e+02 -1.06441e+01 1.97578e-04 DD step 18257999 load imb.: force 23.3% Step Time Lambda 18258000 365160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18192e+03 1.21412e+04 1.91198e+01 8.52876e+01 -9.11867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42092e+04 -1.51193e+04 -1.25088e+05 3.13341e+04 -9.37536e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -6.65223e+01 1.99842e-04 DD step 18258499 load imb.: force 25.2% Step Time Lambda 18258500 365170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05363e+03 1.23997e+04 2.64621e+01 6.26549e+01 -9.10440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52239e+04 -1.53008e+04 -1.26026e+05 3.10743e+04 -9.49520e+04 Temperature Pressure (bar) Constr. rmsd 2.97241e+02 -1.80403e+01 1.96697e-04 DD step 18258999 load imb.: force 20.0% Step Time Lambda 18259000 365180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97473e+03 1.22121e+04 3.03568e+01 8.80709e+01 -9.17155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43597e+04 -1.50559e+04 -1.25826e+05 3.11636e+04 -9.46623e+04 Temperature Pressure (bar) Constr. rmsd 2.98095e+02 -2.51172e+01 2.04031e-04 DD step 18259499 load imb.: force 19.5% Step Time Lambda 18259500 365190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88068e+03 1.23202e+04 2.72032e+01 7.79549e+01 -9.12414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51859e+04 -1.52442e+04 -1.26365e+05 3.06720e+04 -9.56934e+04 Temperature Pressure (bar) Constr. rmsd 2.93393e+02 -4.17526e+01 1.92509e-04 DD step 18259999 load imb.: force 16.8% Step Time Lambda 18260000 365200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18904e+03 1.23805e+04 2.21725e+01 6.30305e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50962e+04 -1.53574e+04 -1.25904e+05 3.13278e+04 -9.45764e+04 Temperature Pressure (bar) Constr. rmsd 2.99666e+02 5.33427e+01 2.05944e-04 DD step 18260499 load imb.: force 18.9% Step Time Lambda 18260500 365210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11984e+03 1.21059e+04 2.56634e+01 5.59500e+01 -9.08502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50725e+04 -1.52571e+04 -1.25872e+05 3.13979e+04 -9.44745e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 7.40420e+01 1.95159e-04 DD step 18260999 load imb.: force 20.5% Step Time Lambda 18261000 365220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18077e+03 1.22898e+04 3.21170e+01 5.37054e+01 -9.13657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49316e+04 -1.53678e+04 -1.26109e+05 3.11834e+04 -9.49254e+04 Temperature Pressure (bar) Constr. rmsd 2.98284e+02 -4.03722e+01 2.01785e-04 DD step 18261499 load imb.: force 24.0% Step Time Lambda 18261500 365230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04167e+03 1.22710e+04 2.24469e+01 7.89833e+01 -9.15993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48084e+04 -1.51483e+04 -1.26142e+05 3.07644e+04 -9.53774e+04 Temperature Pressure (bar) Constr. rmsd 2.94277e+02 2.96004e+01 1.85354e-04 DD step 18261999 load imb.: force 22.8% Step Time Lambda 18262000 365240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01652e+03 1.24363e+04 2.59269e+01 5.37591e+01 -9.10589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51342e+04 -1.53901e+04 -1.26051e+05 3.14317e+04 -9.46189e+04 Temperature Pressure (bar) Constr. rmsd 3.00660e+02 1.95607e+01 1.96904e-04 DD step 18262499 load imb.: force 22.3% Step Time Lambda 18262500 365250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21348e+03 1.21257e+04 4.40339e+01 4.87526e+01 -9.15712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45301e+04 -1.54361e+04 -1.26105e+05 3.10711e+04 -9.50343e+04 Temperature Pressure (bar) Constr. rmsd 2.97210e+02 -6.06678e+01 1.86614e-04 DD step 18262999 load imb.: force 18.3% Step Time Lambda 18263000 365260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08024e+03 1.22241e+04 4.23585e+01 5.39727e+01 -9.11843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49739e+04 -1.52471e+04 -1.26005e+05 3.12061e+04 -9.47986e+04 Temperature Pressure (bar) Constr. rmsd 2.98502e+02 -1.13082e+02 2.04184e-04 DD step 18263499 load imb.: force 20.7% Step Time Lambda 18263500 365270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92677e+03 1.23171e+04 3.87663e+01 5.37005e+01 -9.13053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54646e+04 -1.52552e+04 -1.26689e+05 3.13780e+04 -9.53107e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 8.60929e+01 2.00363e-04 DD step 18263999 load imb.: force 21.2% Step Time Lambda 18264000 365280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96463e+03 1.24362e+04 3.23042e+01 6.79287e+01 -9.11271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52480e+04 -1.53338e+04 -1.26208e+05 3.12583e+04 -9.49495e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 3.79278e+01 2.04645e-04 DD step 18264499 load imb.: force 19.1% Step Time Lambda 18264500 365290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08143e+03 1.22630e+04 1.56658e+01 3.93843e+01 -9.13030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44988e+04 -1.52251e+04 -1.25627e+05 3.20192e+04 -9.36081e+04 Temperature Pressure (bar) Constr. rmsd 3.06280e+02 6.62160e+01 2.00012e-04 DD step 18264999 load imb.: force 20.4% Step Time Lambda 18265000 365300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94189e+03 1.22912e+04 3.60208e+01 5.98004e+01 -9.11367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52038e+04 -1.52993e+04 -1.26311e+05 3.08804e+04 -9.54303e+04 Temperature Pressure (bar) Constr. rmsd 2.95386e+02 -9.28553e+01 1.83845e-04 DD step 18265499 load imb.: force 19.6% Step Time Lambda 18265500 365310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89053e+03 1.23336e+04 1.77277e+01 7.39362e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51368e+04 -1.51692e+04 -1.26244e+05 3.12695e+04 -9.49742e+04 Temperature Pressure (bar) Constr. rmsd 2.99108e+02 -5.95448e+00 2.03178e-04 DD step 18265999 load imb.: force 22.9% Step Time Lambda 18266000 365320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26414e+03 1.21652e+04 3.58857e+01 6.23988e+01 -9.08357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54353e+04 -1.53186e+04 -1.26062e+05 3.18844e+04 -9.41775e+04 Temperature Pressure (bar) Constr. rmsd 3.04990e+02 4.35574e+00 1.98397e-04 DD step 18266499 load imb.: force 18.6% Step Time Lambda 18266500 365330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99171e+03 1.22603e+04 1.64673e+01 6.51746e+01 -9.11304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45360e+04 -1.52086e+04 -1.25541e+05 3.14497e+04 -9.40917e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 -4.98961e+01 2.02207e-04 DD step 18266999 load imb.: force 19.7% Step Time Lambda 18267000 365340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09314e+03 1.22073e+04 3.47653e+01 6.94065e+01 -9.15949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44839e+04 -1.52650e+04 -1.25939e+05 3.14840e+04 -9.44552e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 -5.11015e+01 1.97652e-04 DD step 18267499 load imb.: force 23.6% Step Time Lambda 18267500 365350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07442e+03 1.24955e+04 2.30830e+01 6.23665e+01 -9.06873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55924e+04 -1.53324e+04 -1.25957e+05 3.18413e+04 -9.41155e+04 Temperature Pressure (bar) Constr. rmsd 3.04577e+02 6.03140e+00 1.91829e-04 DD step 18267999 load imb.: force 19.3% Step Time Lambda 18268000 365360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97072e+03 1.24484e+04 2.10551e+01 8.20092e+01 -9.07354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52421e+04 -1.52273e+04 -1.25683e+05 3.09659e+04 -9.47167e+04 Temperature Pressure (bar) Constr. rmsd 2.96204e+02 1.23027e+01 1.87068e-04 DD step 18268499 load imb.: force 21.6% Step Time Lambda 18268500 365370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15739e+03 1.23011e+04 2.35510e+01 4.90338e+01 -9.07126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45986e+04 -1.51820e+04 -1.24962e+05 3.12633e+04 -9.36988e+04 Temperature Pressure (bar) Constr. rmsd 2.99049e+02 1.38208e+01 2.05163e-04 DD step 18268999 load imb.: force 19.9% Step Time Lambda 18269000 365380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05408e+03 1.21775e+04 1.58787e+01 9.07033e+01 -9.08396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52603e+04 -1.51920e+04 -1.25954e+05 3.16628e+04 -9.42910e+04 Temperature Pressure (bar) Constr. rmsd 3.02870e+02 -1.10341e+02 1.99013e-04 DD step 18269499 load imb.: force 19.1% Step Time Lambda 18269500 365390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15180e+03 1.22950e+04 4.69070e+01 7.60790e+01 -9.10209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51579e+04 -1.53426e+04 -1.25952e+05 3.11152e+04 -9.48364e+04 Temperature Pressure (bar) Constr. rmsd 2.97632e+02 -3.83326e+01 1.96472e-04 DD step 18269999 load imb.: force 19.7% Step Time Lambda 18270000 365400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00823e+03 1.19318e+04 2.10800e+01 8.45001e+01 -9.14023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37686e+04 -1.49848e+04 -1.25110e+05 3.17772e+04 -9.33329e+04 Temperature Pressure (bar) Constr. rmsd 3.03964e+02 1.16683e+01 2.03483e-04 DD step 18270499 load imb.: force 19.6% Step Time Lambda 18270500 365410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04330e+03 1.22535e+04 2.33012e+01 6.49859e+01 -9.10658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41316e+04 -1.51376e+04 -1.24950e+05 3.06379e+04 -9.43121e+04 Temperature Pressure (bar) Constr. rmsd 2.93067e+02 -2.04282e+01 1.86138e-04 DD step 18270999 load imb.: force 20.8% Step Time Lambda 18271000 365420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92578e+03 1.23513e+04 3.31655e+01 7.14437e+01 -9.03946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49237e+04 -1.51731e+04 -1.25110e+05 3.17505e+04 -9.33593e+04 Temperature Pressure (bar) Constr. rmsd 3.03709e+02 -3.92910e+01 1.99990e-04 DD step 18271499 load imb.: force 25.3% Step Time Lambda 18271500 365430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10826e+03 1.23911e+04 4.18564e+01 5.15121e+01 -9.07044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49178e+04 -1.53301e+04 -1.25359e+05 3.14777e+04 -9.38818e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 4.04418e-01 1.94797e-04 DD step 18271999 load imb.: force 19.6% Step Time Lambda 18272000 365440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06920e+03 1.23392e+04 2.73358e+01 6.72384e+01 -9.12545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48209e+04 -1.53249e+04 -1.25897e+05 3.13083e+04 -9.45890e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 4.60311e+00 2.00754e-04 DD step 18272499 load imb.: force 21.3% Step Time Lambda 18272500 365450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04610e+03 1.24356e+04 3.50334e+01 4.70139e+01 -9.15130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50404e+04 -1.52905e+04 -1.26280e+05 3.14710e+04 -9.48091e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 -6.97554e+01 2.12369e-04 DD step 18272999 load imb.: force 20.2% Step Time Lambda 18273000 365460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19124e+03 1.22251e+04 3.50944e+01 6.53048e+01 -9.17802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47443e+04 -1.51566e+04 -1.26164e+05 3.12640e+04 -9.49004e+04 Temperature Pressure (bar) Constr. rmsd 2.99056e+02 -8.73078e+01 2.00522e-04 DD step 18273499 load imb.: force 22.3% Step Time Lambda 18273500 365470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02390e+03 1.21777e+04 3.47713e+01 5.64255e+01 -9.09803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44515e+04 -1.53096e+04 -1.25449e+05 3.10022e+04 -9.44464e+04 Temperature Pressure (bar) Constr. rmsd 2.96551e+02 7.41871e+01 1.90168e-04 DD step 18273999 load imb.: force 20.1% Step Time Lambda 18274000 365480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90577e+03 1.22868e+04 3.77629e+01 7.75819e+01 -9.11252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47867e+04 -1.52677e+04 -1.25872e+05 3.16040e+04 -9.42676e+04 Temperature Pressure (bar) Constr. rmsd 3.02307e+02 6.04353e+01 1.91541e-04 DD step 18274499 load imb.: force 18.3% Step Time Lambda 18274500 365490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23933e+03 1.24302e+04 3.73578e+01 6.30003e+01 -9.08450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50789e+04 -1.54272e+04 -1.25581e+05 3.13443e+04 -9.42369e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 -1.39065e+01 1.96352e-04 DD step 18274999 load imb.: force 19.8% Step Time Lambda 18275000 365500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20413e+03 1.21871e+04 2.85857e+01 6.89740e+01 -9.11039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43386e+04 -1.51570e+04 -1.25111e+05 3.16438e+04 -9.34669e+04 Temperature Pressure (bar) Constr. rmsd 3.02688e+02 3.39267e+01 1.86612e-04 DD step 18275499 load imb.: force 20.4% Step Time Lambda 18275500 365510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00301e+03 1.20460e+04 5.03502e+01 9.10769e+01 -9.10969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44066e+04 -1.51689e+04 -1.25482e+05 3.16202e+04 -9.38617e+04 Temperature Pressure (bar) Constr. rmsd 3.02462e+02 -9.66203e+01 2.07185e-04 DD step 18275999 load imb.: force 18.6% Step Time Lambda 18276000 365520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18590e+03 1.24341e+04 3.03599e+01 5.51575e+01 -9.13874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49616e+04 -1.53973e+04 -1.26041e+05 3.15871e+04 -9.44535e+04 Temperature Pressure (bar) Constr. rmsd 3.02146e+02 5.77606e+00 1.90855e-04 DD step 18276499 load imb.: force 18.7% Step Time Lambda 18276500 365530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99607e+03 1.24833e+04 2.09032e+01 5.29441e+01 -9.05625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52193e+04 -1.53239e+04 -1.25552e+05 3.10956e+04 -9.44568e+04 Temperature Pressure (bar) Constr. rmsd 2.97445e+02 1.07517e+00 1.90108e-04 DD step 18276999 load imb.: force 19.7% Step Time Lambda 18277000 365540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83568e+03 1.22854e+04 3.39003e+01 7.18400e+01 -9.12374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47538e+04 -1.53881e+04 -1.26152e+05 3.13750e+04 -9.47774e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 2.75595e+01 1.94719e-04 DD step 18277499 load imb.: force 22.9% Step Time Lambda 18277500 365550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08737e+03 1.23042e+04 2.25041e+01 4.38894e+01 -9.10003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54356e+04 -1.53598e+04 -1.26338e+05 3.17313e+04 -9.46064e+04 Temperature Pressure (bar) Constr. rmsd 3.03525e+02 4.10126e+01 2.05786e-04 DD step 18277999 load imb.: force 21.0% Step Time Lambda 18278000 365560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15946e+03 1.23466e+04 2.43805e+01 7.54726e+01 -9.10243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45802e+04 -1.53189e+04 -1.25317e+05 3.13619e+04 -9.39555e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 -3.29273e+01 1.99326e-04 DD step 18278499 load imb.: force 19.0% Step Time Lambda 18278500 365570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35681e+03 1.24124e+04 3.51316e+01 7.17046e+01 -9.17977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49977e+04 -1.53806e+04 -1.26300e+05 3.17191e+04 -9.45809e+04 Temperature Pressure (bar) Constr. rmsd 3.03408e+02 1.67200e+01 1.92814e-04 DD step 18278999 load imb.: force 21.6% Step Time Lambda 18279000 365580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07356e+03 1.23685e+04 2.49657e+01 5.74990e+01 -9.14143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44939e+04 -1.52493e+04 -1.25633e+05 3.11835e+04 -9.44494e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 -5.42908e+01 1.93116e-04 DD step 18279499 load imb.: force 20.7% Step Time Lambda 18279500 365590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01775e+03 1.21206e+04 2.60132e+01 6.30168e+01 -9.05081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42820e+04 -1.50797e+04 -1.24642e+05 3.09919e+04 -9.36504e+04 Temperature Pressure (bar) Constr. rmsd 2.96453e+02 -5.46690e+01 1.91935e-04 DD step 18279999 load imb.: force 22.3% Step Time Lambda 18280000 365600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96783e+03 1.25336e+04 2.11836e+01 7.70093e+01 -9.06967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55348e+04 -1.53481e+04 -1.25980e+05 3.13452e+04 -9.46348e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 -3.86171e+01 1.86257e-04 DD step 18280499 load imb.: force 20.6% Step Time Lambda 18280500 365610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14032e+03 1.21060e+04 2.80245e+01 6.11912e+01 -9.11274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44602e+04 -1.51981e+04 -1.25450e+05 3.12931e+04 -9.41570e+04 Temperature Pressure (bar) Constr. rmsd 2.99334e+02 5.75529e+01 1.90825e-04 DD step 18280999 load imb.: force 20.5% Step Time Lambda 18281000 365620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06770e+03 1.21265e+04 2.98785e+01 5.15719e+01 -9.11733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44421e+04 -1.51502e+04 -1.25490e+05 3.11202e+04 -9.43697e+04 Temperature Pressure (bar) Constr. rmsd 2.97680e+02 -3.18052e+01 2.12159e-04 DD step 18281499 load imb.: force 18.4% Step Time Lambda 18281500 365630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11847e+03 1.22019e+04 2.42190e+01 5.81994e+01 -9.09634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45806e+04 -1.51097e+04 -1.25251e+05 3.14214e+04 -9.38295e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 -8.81909e+00 1.96748e-04 DD step 18281999 load imb.: force 20.1% Step Time Lambda 18282000 365640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91697e+03 1.23276e+04 3.20973e+01 6.55523e+01 -9.08718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54404e+04 -1.52219e+04 -1.26192e+05 3.15409e+04 -9.46509e+04 Temperature Pressure (bar) Constr. rmsd 3.01704e+02 8.46063e+01 1.94069e-04 DD step 18282499 load imb.: force 19.7% Step Time Lambda 18282500 365650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02002e+03 1.22494e+04 3.83380e+01 5.20686e+01 -9.09360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45327e+04 -1.52012e+04 -1.25310e+05 3.13360e+04 -9.39741e+04 Temperature Pressure (bar) Constr. rmsd 2.99745e+02 -4.24149e+01 1.91763e-04 DD step 18282999 load imb.: force 19.3% Step Time Lambda 18283000 365660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03231e+03 1.22400e+04 2.66413e+01 5.97754e+01 -9.09900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40615e+04 -1.52025e+04 -1.24895e+05 3.12807e+04 -9.36146e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 -4.46873e+01 1.87253e-04 DD step 18283499 load imb.: force 16.9% Step Time Lambda 18283500 365670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24156e+03 1.24145e+04 2.53156e+01 5.90728e+01 -9.09538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46174e+04 -1.53322e+04 -1.25163e+05 3.19427e+04 -9.32203e+04 Temperature Pressure (bar) Constr. rmsd 3.05547e+02 -3.98306e+01 1.96348e-04 DD step 18283999 load imb.: force 19.3% Step Time Lambda 18284000 365680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29092e+03 1.21331e+04 3.02822e+01 5.66961e+01 -9.15731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48398e+04 -1.53347e+04 -1.26237e+05 3.11514e+04 -9.50852e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 -1.90464e+01 1.93655e-04 DD step 18284499 load imb.: force 19.1% Step Time Lambda 18284500 365690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05948e+03 1.22262e+04 3.94852e+01 5.59680e+01 -9.15817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42220e+04 -1.52337e+04 -1.25656e+05 3.14535e+04 -9.42028e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 -7.47174e+01 1.93217e-04 DD step 18284999 load imb.: force 19.8% Step Time Lambda 18285000 365700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05662e+03 1.20501e+04 3.97877e+01 6.62883e+01 -9.07634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47447e+04 -1.50705e+04 -1.25366e+05 3.10192e+04 -9.43466e+04 Temperature Pressure (bar) Constr. rmsd 2.96714e+02 2.22250e+01 1.88200e-04 DD step 18285499 load imb.: force 20.4% Step Time Lambda 18285500 365710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82045e+03 1.23425e+04 3.83250e+01 8.27914e+01 -9.13632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44549e+04 -1.52335e+04 -1.25768e+05 3.13415e+04 -9.44261e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 -5.54537e+01 1.88219e-04 DD step 18285999 load imb.: force 21.5% Step Time Lambda 18286000 365720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90213e+03 1.22877e+04 3.31280e+01 4.07774e+01 -9.09221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46066e+04 -1.51419e+04 -1.25407e+05 3.14018e+04 -9.40050e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 -4.34199e+01 2.02217e-04 DD step 18286499 load imb.: force 19.5% Step Time Lambda 18286500 365730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00045e+03 1.18573e+04 3.76348e+01 5.93348e+01 -9.12649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44366e+04 -1.51347e+04 -1.25882e+05 3.13746e+04 -9.45069e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 -2.00280e+01 1.94468e-04 DD step 18286999 load imb.: force 27.1% Step Time Lambda 18287000 365740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09443e+03 1.24214e+04 1.63224e+01 7.84375e+01 -9.05272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52201e+04 -1.53610e+04 -1.25498e+05 3.12291e+04 -9.42686e+04 Temperature Pressure (bar) Constr. rmsd 2.98722e+02 3.94562e+01 1.99864e-04 DD step 18287499 load imb.: force 20.6% Step Time Lambda 18287500 365750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91619e+03 1.19913e+04 8.46826e+00 5.95610e+01 -9.10067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44360e+04 -1.50569e+04 -1.25524e+05 3.11336e+04 -9.43906e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 -6.95538e+01 1.93220e-04 DD step 18287999 load imb.: force 24.8% Step Time Lambda 18288000 365760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09871e+03 1.22549e+04 2.69647e+01 5.91352e+01 -9.07931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47886e+04 -1.52630e+04 -1.25405e+05 3.11752e+04 -9.42298e+04 Temperature Pressure (bar) Constr. rmsd 2.98206e+02 6.28321e+01 1.87757e-04 DD step 18288499 load imb.: force 19.4% Step Time Lambda 18288500 365770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01584e+03 1.22756e+04 3.61988e+01 8.08695e+01 -9.11091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49139e+04 -1.51302e+04 -1.25745e+05 3.13040e+04 -9.44407e+04 Temperature Pressure (bar) Constr. rmsd 2.99438e+02 -5.80561e+00 1.96058e-04 DD step 18288999 load imb.: force 22.3% Step Time Lambda 18289000 365780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01685e+03 1.24369e+04 3.44221e+01 5.61268e+01 -9.13333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45612e+04 -1.53141e+04 -1.25664e+05 3.13274e+04 -9.43369e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 -5.39990e+01 2.06814e-04 DD step 18289499 load imb.: force 19.1% Step Time Lambda 18289500 365790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97364e+03 1.19034e+04 2.58050e+01 6.46858e+01 -9.05271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41559e+04 -1.51089e+04 -1.24824e+05 3.17109e+04 -9.31134e+04 Temperature Pressure (bar) Constr. rmsd 3.03330e+02 -4.39739e+00 1.86901e-04 DD step 18289999 load imb.: force 22.4% Step Time Lambda 18290000 365800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15478e+03 1.23156e+04 1.78948e+01 6.22999e+01 -9.13426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50601e+04 -1.53342e+04 -1.26186e+05 3.10735e+04 -9.51127e+04 Temperature Pressure (bar) Constr. rmsd 2.97233e+02 -1.85918e+01 1.81663e-04 DD step 18290499 load imb.: force 20.7% Step Time Lambda 18290500 365810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22275e+03 1.22800e+04 2.33366e+01 6.74915e+01 -9.18355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45986e+04 -1.52449e+04 -1.26085e+05 3.12233e+04 -9.48619e+04 Temperature Pressure (bar) Constr. rmsd 2.98666e+02 -4.92129e+01 2.07832e-04 DD step 18290999 load imb.: force 19.2% Step Time Lambda 18291000 365820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99668e+03 1.23870e+04 4.02246e+01 8.08374e+01 -9.10508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51227e+04 -1.53177e+04 -1.25986e+05 3.10524e+04 -9.49341e+04 Temperature Pressure (bar) Constr. rmsd 2.97031e+02 6.82161e+01 2.01211e-04 DD step 18291499 load imb.: force 25.6% Step Time Lambda 18291500 365830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97498e+03 1.26132e+04 3.61491e+01 4.01356e+01 -9.06616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60143e+04 -1.54704e+04 -1.26482e+05 3.15184e+04 -9.49634e+04 Temperature Pressure (bar) Constr. rmsd 3.01488e+02 -8.93393e+01 2.01484e-04 DD step 18291999 load imb.: force 20.3% Step Time Lambda 18292000 365840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07714e+03 1.20996e+04 3.68763e+01 8.64930e+01 -9.13904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43982e+04 -1.52095e+04 -1.25698e+05 3.13886e+04 -9.43094e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 6.25795e+01 1.93877e-04 DD step 18292499 load imb.: force 18.7% Step Time Lambda 18292500 365850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88599e+03 1.23318e+04 3.25852e+01 6.53145e+01 -9.11586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46057e+04 -1.52074e+04 -1.25656e+05 3.13694e+04 -9.42866e+04 Temperature Pressure (bar) Constr. rmsd 3.00063e+02 -4.33260e+01 2.00482e-04 DD step 18292999 load imb.: force 21.1% Step Time Lambda 18293000 365860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16105e+03 1.24262e+04 2.61546e+01 7.03289e+01 -9.14687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48431e+04 -1.53126e+04 -1.25941e+05 3.15962e+04 -9.43445e+04 Temperature Pressure (bar) Constr. rmsd 3.02233e+02 -1.77434e+01 2.09053e-04 DD step 18293499 load imb.: force 18.7% Step Time Lambda 18293500 365870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00519e+03 1.23955e+04 2.09757e+01 6.38901e+01 -9.08544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52310e+04 -1.51452e+04 -1.25745e+05 3.10858e+04 -9.46592e+04 Temperature Pressure (bar) Constr. rmsd 2.97351e+02 1.32819e+02 2.03683e-04 DD step 18293999 load imb.: force 18.8% Step Time Lambda 18294000 365880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11826e+03 1.21895e+04 3.69731e+01 5.69378e+01 -9.11283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43632e+04 -1.51611e+04 -1.25251e+05 3.14160e+04 -9.38350e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 1.16539e+01 1.92560e-04 DD step 18294499 load imb.: force 23.0% Step Time Lambda 18294500 365890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14888e+03 1.23997e+04 3.86928e+01 4.50720e+01 -9.10437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49486e+04 -1.52217e+04 -1.25582e+05 3.12476e+04 -9.43341e+04 Temperature Pressure (bar) Constr. rmsd 2.98898e+02 9.82515e+00 1.83093e-04 DD step 18294999 load imb.: force 17.5% Step Time Lambda 18295000 365900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19011e+03 1.22148e+04 2.70414e+01 6.26488e+01 -9.11678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48049e+04 -1.52728e+04 -1.25751e+05 3.11402e+04 -9.46107e+04 Temperature Pressure (bar) Constr. rmsd 2.97871e+02 6.27318e+01 1.91942e-04 DD step 18295499 load imb.: force 21.4% Step Time Lambda 18295500 365910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20657e+03 1.22775e+04 2.59708e+01 7.40338e+01 -9.12321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53244e+04 -1.52970e+04 -1.26269e+05 3.13508e+04 -9.49187e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 -5.95406e+00 1.92491e-04 DD step 18295999 load imb.: force 21.5% Step Time Lambda 18296000 365920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12205e+03 1.21353e+04 2.88613e+01 6.35150e+01 -9.13167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49352e+04 -1.53130e+04 -1.26215e+05 3.11649e+04 -9.50504e+04 Temperature Pressure (bar) Constr. rmsd 2.98107e+02 1.52480e+01 2.04935e-04 DD step 18296499 load imb.: force 18.6% Step Time Lambda 18296500 365930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01023e+03 1.21052e+04 3.48509e+01 6.81921e+01 -9.10955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45254e+04 -1.49384e+04 -1.25341e+05 3.12704e+04 -9.40704e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 -5.88649e+01 1.91555e-04 DD step 18296999 load imb.: force 21.2% Step Time Lambda 18297000 365940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12560e+03 1.21511e+04 3.79700e+01 6.27058e+01 -9.12303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47937e+04 -1.52455e+04 -1.25892e+05 3.15172e+04 -9.43748e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 -3.80501e+00 1.99995e-04 DD step 18297499 load imb.: force 21.6% Step Time Lambda 18297500 365950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03343e+03 1.23296e+04 2.53627e+01 5.28258e+01 -9.10217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46670e+04 -1.52436e+04 -1.25491e+05 3.14566e+04 -9.40346e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 -2.15272e-01 1.98908e-04 DD step 18297999 load imb.: force 20.5% Step Time Lambda 18298000 365960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09662e+03 1.24254e+04 2.76731e+01 5.64017e+01 -9.10366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49205e+04 -1.53517e+04 -1.25703e+05 3.17698e+04 -9.39330e+04 Temperature Pressure (bar) Constr. rmsd 3.03893e+02 5.98079e+01 1.92794e-04 DD step 18298499 load imb.: force 22.5% Step Time Lambda 18298500 365970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18803e+03 1.22477e+04 2.75630e+01 4.13103e+01 -9.09703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47595e+04 -1.51816e+04 -1.25407e+05 3.12961e+04 -9.41107e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 4.75832e+01 2.02411e-04 DD step 18298999 load imb.: force 20.5% Step Time Lambda 18299000 365980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10976e+03 1.22506e+04 3.73256e+01 5.77423e+01 -9.13520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48222e+04 -1.53294e+04 -1.26048e+05 3.12784e+04 -9.47698e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 6.60994e+01 1.99900e-04 DD step 18299499 load imb.: force 20.7% Step Time Lambda 18299500 365990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95188e+03 1.22028e+04 4.21782e+01 6.08659e+01 -9.09005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50281e+04 -1.52412e+04 -1.25912e+05 3.11389e+04 -9.47732e+04 Temperature Pressure (bar) Constr. rmsd 2.97859e+02 1.22749e+01 1.99229e-04 DD step 18299999 load imb.: force 23.0% Step Time Lambda 18300000 366000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01792e+03 1.21903e+04 1.48878e+01 5.54583e+01 -9.12558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44760e+04 -1.52656e+04 -1.25719e+05 3.16073e+04 -9.41116e+04 Temperature Pressure (bar) Constr. rmsd 3.02339e+02 -7.25896e+01 1.97914e-04 DD step 18300499 load imb.: force 17.2% Step Time Lambda 18300500 366010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90121e+03 1.23418e+04 4.59680e+01 7.59879e+01 -9.09231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53349e+04 -1.52032e+04 -1.26096e+05 3.08842e+04 -9.52119e+04 Temperature Pressure (bar) Constr. rmsd 2.95422e+02 -1.56023e+01 2.06017e-04 DD step 18300999 load imb.: force 20.9% Step Time Lambda 18301000 366020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95032e+03 1.23419e+04 2.52230e+01 6.03785e+01 -9.11970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52621e+04 -1.52832e+04 -1.26365e+05 3.13186e+04 -9.50460e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 -1.57691e+01 2.03146e-04 DD step 18301499 load imb.: force 24.4% Step Time Lambda 18301500 366030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02557e+03 1.23326e+04 3.37622e+01 4.99800e+01 -9.14351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49821e+04 -1.51897e+04 -1.26165e+05 3.10675e+04 -9.50975e+04 Temperature Pressure (bar) Constr. rmsd 2.97176e+02 -3.75318e+01 2.02751e-04 DD step 18301999 load imb.: force 18.2% Step Time Lambda 18302000 366040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97399e+03 1.25972e+04 3.59978e+01 4.91152e+01 -9.10685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51520e+04 -1.54512e+04 -1.26015e+05 3.15620e+04 -9.44534e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 -3.35607e+01 1.92593e-04 DD step 18302499 load imb.: force 19.1% Step Time Lambda 18302500 366050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98115e+03 1.21996e+04 2.86122e+01 4.92310e+01 -9.05662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49819e+04 -1.53537e+04 -1.25643e+05 3.13625e+04 -9.42806e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 2.17459e+01 1.96849e-04 DD step 18302999 load imb.: force 16.9% Step Time Lambda 18303000 366060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14151e+03 1.24169e+04 2.93290e+01 5.11346e+01 -9.12415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47139e+04 -1.53505e+04 -1.25667e+05 3.13495e+04 -9.43175e+04 Temperature Pressure (bar) Constr. rmsd 2.99874e+02 6.51537e+00 2.11982e-04 DD step 18303499 load imb.: force 23.7% Step Time Lambda 18303500 366070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03263e+03 1.23758e+04 2.84938e+01 5.90654e+01 -9.08366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53215e+04 -1.52637e+04 -1.25926e+05 3.10706e+04 -9.48552e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 7.01597e+01 1.99877e-04 DD step 18303999 load imb.: force 21.1% Step Time Lambda 18304000 366080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12099e+03 1.20581e+04 4.50299e+01 5.85349e+01 -9.08457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40385e+04 -1.51144e+04 -1.24716e+05 3.13679e+04 -9.33480e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 5.00235e+01 1.95258e-04 DD step 18304499 load imb.: force 20.6% Step Time Lambda 18304500 366090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00292e+03 1.21031e+04 4.16545e+01 5.13484e+01 -9.13343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40646e+04 -1.51428e+04 -1.25343e+05 3.15717e+04 -9.37710e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 -4.80728e+01 1.98884e-04 DD step 18304999 load imb.: force 19.2% Step Time Lambda 18305000 366100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05929e+03 1.22328e+04 2.66001e+01 5.98276e+01 -9.11850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51932e+04 -1.52262e+04 -1.26226e+05 3.08906e+04 -9.53353e+04 Temperature Pressure (bar) Constr. rmsd 2.95483e+02 -9.77961e+01 1.91408e-04 DD step 18305499 load imb.: force 25.1% Step Time Lambda 18305500 366110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15112e+03 1.22533e+04 2.71965e+01 7.25572e+01 -9.15169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44635e+04 -1.52410e+04 -1.25717e+05 3.13602e+04 -9.43571e+04 Temperature Pressure (bar) Constr. rmsd 2.99976e+02 -8.77591e+00 1.99291e-04 DD step 18305999 load imb.: force 19.5% Step Time Lambda 18306000 366120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92952e+03 1.22083e+04 5.32389e+01 4.25342e+01 -9.11972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46227e+04 -1.52413e+04 -1.25828e+05 3.15074e+04 -9.43201e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 4.73394e+01 2.09853e-04 DD step 18306499 load imb.: force 21.1% Step Time Lambda 18306500 366130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19184e+03 1.22727e+04 5.17349e+01 6.14858e+01 -9.09617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51471e+04 -1.54095e+04 -1.25941e+05 3.12021e+04 -9.47385e+04 Temperature Pressure (bar) Constr. rmsd 2.98463e+02 -1.23952e+02 1.86699e-04 DD step 18306999 load imb.: force 19.0% Step Time Lambda 18307000 366140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87314e+03 1.24718e+04 4.83531e+01 7.59180e+01 -9.06434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52239e+04 -1.54514e+04 -1.25850e+05 3.15338e+04 -9.43158e+04 Temperature Pressure (bar) Constr. rmsd 3.01636e+02 3.79147e+00 1.94140e-04 DD step 18307499 load imb.: force 20.3% Step Time Lambda 18307500 366150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00945e+03 1.22218e+04 4.10101e+01 5.80123e+01 -9.09357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45098e+04 -1.53427e+04 -1.25458e+05 3.18033e+04 -9.36546e+04 Temperature Pressure (bar) Constr. rmsd 3.04215e+02 3.11580e+01 1.97886e-04 DD step 18307999 load imb.: force 22.4% Step Time Lambda 18308000 366160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14657e+03 1.21947e+04 3.23633e+01 7.17877e+01 -9.09898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45183e+04 -1.52208e+04 -1.25283e+05 3.14641e+04 -9.38194e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 1.11354e+02 1.90875e-04 DD step 18308499 load imb.: force 21.2% Step Time Lambda 18308500 366170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12033e+03 1.23204e+04 2.38073e+01 6.25455e+01 -9.14597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48712e+04 -1.53060e+04 -1.26110e+05 3.10925e+04 -9.50173e+04 Temperature Pressure (bar) Constr. rmsd 2.97415e+02 9.67271e+01 2.06318e-04 DD step 18308999 load imb.: force 21.0% Step Time Lambda 18309000 366180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23966e+03 1.21975e+04 3.52715e+01 9.04385e+01 -9.14009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44571e+04 -1.51684e+04 -1.25464e+05 3.10616e+04 -9.44020e+04 Temperature Pressure (bar) Constr. rmsd 2.97119e+02 -1.29681e+00 1.97305e-04 DD step 18309499 load imb.: force 21.0% Step Time Lambda 18309500 366190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95549e+03 1.21727e+04 2.27186e+01 6.62652e+01 -9.08818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53207e+04 -1.52482e+04 -1.26233e+05 3.16944e+04 -9.45390e+04 Temperature Pressure (bar) Constr. rmsd 3.03173e+02 1.19425e+02 2.01922e-04 DD step 18309999 load imb.: force 19.7% Step Time Lambda 18310000 366200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24808e+03 1.23522e+04 4.69014e+01 6.44580e+01 -9.12315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47268e+04 -1.53559e+04 -1.25603e+05 3.17057e+04 -9.38968e+04 Temperature Pressure (bar) Constr. rmsd 3.03281e+02 9.43443e+01 2.15724e-04 DD step 18310499 load imb.: force 19.0% Step Time Lambda 18310500 366210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24478e+03 1.20894e+04 3.67749e+01 5.38313e+01 -9.14619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44221e+04 -1.52083e+04 -1.25667e+05 3.13000e+04 -9.43674e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 3.57566e+01 1.87966e-04 DD step 18310999 load imb.: force 17.5% Step Time Lambda 18311000 366220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09925e+03 1.22218e+04 4.07670e+01 6.20367e+01 -9.08695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46959e+04 -1.52401e+04 -1.25382e+05 3.10860e+04 -9.42956e+04 Temperature Pressure (bar) Constr. rmsd 2.97353e+02 -8.39692e+01 1.93662e-04 DD step 18311499 load imb.: force 23.2% Step Time Lambda 18311500 366230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08881e+03 1.23614e+04 2.96358e+01 4.48761e+01 -9.08471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46969e+04 -1.52049e+04 -1.25224e+05 3.14511e+04 -9.37731e+04 Temperature Pressure (bar) Constr. rmsd 3.00845e+02 2.62011e+01 1.85624e-04 DD step 18311999 load imb.: force 19.6% Step Time Lambda 18312000 366240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77265e+03 1.22989e+04 2.35354e+01 5.88057e+01 -9.15481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52419e+04 -1.51902e+04 -1.26826e+05 3.14743e+04 -9.53520e+04 Temperature Pressure (bar) Constr. rmsd 3.01067e+02 -1.12888e+01 1.80534e-04 DD step 18312499 load imb.: force 19.5% Step Time Lambda 18312500 366250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09389e+03 1.21200e+04 2.49504e+01 5.99680e+01 -9.13943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42494e+04 -1.51511e+04 -1.25496e+05 3.14606e+04 -9.40354e+04 Temperature Pressure (bar) Constr. rmsd 3.00936e+02 -2.50751e+01 2.05206e-04 DD step 18312999 load imb.: force 18.2% Step Time Lambda 18313000 366260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03818e+03 1.24233e+04 3.82791e+01 6.19413e+01 -9.08536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45993e+04 -1.53297e+04 -1.25221e+05 3.12103e+04 -9.40106e+04 Temperature Pressure (bar) Constr. rmsd 2.98541e+02 2.48306e+01 1.82505e-04 DD step 18313499 load imb.: force 18.4% Step Time Lambda 18313500 366270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05499e+03 1.23221e+04 2.66213e+01 4.98451e+01 -9.13144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45311e+04 -1.50965e+04 -1.25488e+05 3.06962e+04 -9.47922e+04 Temperature Pressure (bar) Constr. rmsd 2.93624e+02 2.24078e+01 1.93255e-04 DD step 18313999 load imb.: force 21.8% Step Time Lambda 18314000 366280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96179e+03 1.26324e+04 2.74228e+01 4.49842e+01 -9.07924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56578e+04 -1.55101e+04 -1.26294e+05 3.11473e+04 -9.51465e+04 Temperature Pressure (bar) Constr. rmsd 2.97939e+02 -3.79501e-01 1.93484e-04 DD step 18314499 load imb.: force 16.8% Step Time Lambda 18314500 366290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81259e+03 1.21674e+04 2.69578e+01 5.11068e+01 -9.12836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43299e+04 -1.51746e+04 -1.25730e+05 3.09974e+04 -9.47326e+04 Temperature Pressure (bar) Constr. rmsd 2.96505e+02 -4.00817e+01 1.86472e-04 DD step 18314999 load imb.: force 18.5% Step Time Lambda 18315000 366300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09650e+03 1.21817e+04 3.69452e+01 7.07857e+01 -9.08883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49770e+04 -1.53421e+04 -1.25821e+05 3.14874e+04 -9.43341e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 6.15650e+01 1.98690e-04 DD step 18315499 load imb.: force 22.9% Step Time Lambda 18315500 366310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01043e+03 1.23303e+04 4.31117e+01 5.52907e+01 -9.13077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48095e+04 -1.52688e+04 -1.25947e+05 3.13279e+04 -9.46190e+04 Temperature Pressure (bar) Constr. rmsd 2.99666e+02 9.02644e+00 1.97767e-04 DD step 18315999 load imb.: force 20.9% Step Time Lambda 18316000 366320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22916e+03 1.24353e+04 4.25577e+01 6.14568e+01 -9.09223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48746e+04 -1.52292e+04 -1.25258e+05 3.14562e+04 -9.38013e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 -4.37008e+01 2.02655e-04 DD step 18316499 load imb.: force 19.7% Step Time Lambda 18316500 366330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10792e+03 1.22636e+04 3.09561e+01 5.30472e+01 -9.09744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47334e+04 -1.53753e+04 -1.25628e+05 3.15984e+04 -9.40291e+04 Temperature Pressure (bar) Constr. rmsd 3.02254e+02 2.23592e+01 2.06565e-04 DD step 18316999 load imb.: force 18.4% Step Time Lambda 18317000 366340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02283e+03 1.22718e+04 3.50612e+01 6.00097e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44539e+04 -1.53679e+04 -1.25726e+05 3.18731e+04 -9.38531e+04 Temperature Pressure (bar) Constr. rmsd 3.04882e+02 -1.09376e+02 1.94635e-04 DD step 18317499 load imb.: force 18.7% Step Time Lambda 18317500 366350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09830e+03 1.22032e+04 2.60607e+01 4.02226e+01 -9.11452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50362e+04 -1.52303e+04 -1.26044e+05 3.17414e+04 -9.43024e+04 Temperature Pressure (bar) Constr. rmsd 3.03622e+02 1.78618e+01 2.00764e-04 DD step 18317999 load imb.: force 18.8% Step Time Lambda 18318000 366360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14473e+03 1.24070e+04 3.18741e+01 6.43687e+01 -9.08096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49344e+04 -1.52743e+04 -1.25370e+05 3.17528e+04 -9.36175e+04 Temperature Pressure (bar) Constr. rmsd 3.03731e+02 -1.82390e+01 2.06736e-04 DD step 18318499 load imb.: force 23.4% Step Time Lambda 18318500 366370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14889e+03 1.20794e+04 3.73725e+01 6.06193e+01 -9.09395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44403e+04 -1.52180e+04 -1.25272e+05 3.15164e+04 -9.37551e+04 Temperature Pressure (bar) Constr. rmsd 3.01470e+02 -3.07052e+00 2.08871e-04 DD step 18318999 load imb.: force 20.0% Step Time Lambda 18319000 366380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80504e+03 1.22986e+04 3.98580e+01 5.73552e+01 -9.01674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52987e+04 -1.51493e+04 -1.25415e+05 3.15359e+04 -9.38786e+04 Temperature Pressure (bar) Constr. rmsd 3.01657e+02 -1.52812e+01 1.97675e-04 DD step 18319499 load imb.: force 21.2% Step Time Lambda 18319500 366390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02649e+03 1.21631e+04 1.89450e+01 3.74308e+01 -9.14213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48440e+04 -1.53158e+04 -1.26335e+05 3.15187e+04 -9.48165e+04 Temperature Pressure (bar) Constr. rmsd 3.01491e+02 4.39218e+01 1.93116e-04 DD step 18319999 load imb.: force 17.6% Step Time Lambda 18320000 366400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02204e+03 1.21803e+04 2.96734e+01 8.78326e+01 -9.08976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44058e+04 -1.52317e+04 -1.25215e+05 3.16321e+04 -9.35831e+04 Temperature Pressure (bar) Constr. rmsd 3.02576e+02 7.29009e+01 2.02603e-04 DD step 18320499 load imb.: force 20.2% Step Time Lambda 18320500 366410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12122e+03 1.23159e+04 2.89431e+01 6.24186e+01 -9.10918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54117e+04 -1.53827e+04 -1.26358e+05 3.14375e+04 -9.49201e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 1.93686e+01 1.90215e-04 DD step 18320999 load imb.: force 17.9% Step Time Lambda 18321000 366420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08222e+03 1.21956e+04 3.55350e+01 3.31363e+01 -9.10899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48173e+04 -1.52580e+04 -1.25819e+05 3.14891e+04 -9.43295e+04 Temperature Pressure (bar) Constr. rmsd 3.01209e+02 1.77515e+01 1.91162e-04 DD step 18321499 load imb.: force 20.3% Step Time Lambda 18321500 366430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97030e+03 1.24794e+04 3.58712e+01 6.09516e+01 -9.13689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54740e+04 -1.54299e+04 -1.26726e+05 3.12944e+04 -9.54319e+04 Temperature Pressure (bar) Constr. rmsd 2.99346e+02 8.42993e+01 1.96782e-04 DD step 18321999 load imb.: force 17.8% Step Time Lambda 18322000 366440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98367e+03 1.23032e+04 3.22607e+01 5.17119e+01 -9.08144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52509e+04 -1.52575e+04 -1.25952e+05 3.16773e+04 -9.42747e+04 Temperature Pressure (bar) Constr. rmsd 3.03009e+02 5.36015e+00 2.00651e-04 DD step 18322499 load imb.: force 18.2% Step Time Lambda 18322500 366450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11508e+03 1.22608e+04 3.45207e+01 5.41847e+01 -9.11762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47620e+04 -1.51413e+04 -1.25615e+05 3.11380e+04 -9.44769e+04 Temperature Pressure (bar) Constr. rmsd 2.97850e+02 -1.20745e+02 1.98052e-04 DD step 18322999 load imb.: force 19.9% Step Time Lambda 18323000 366460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98960e+03 1.22573e+04 4.81548e+01 5.95041e+01 -9.08158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45469e+04 -1.51995e+04 -1.25208e+05 3.09583e+04 -9.42493e+04 Temperature Pressure (bar) Constr. rmsd 2.96131e+02 1.37152e+02 2.01574e-04 DD step 18323499 load imb.: force 19.9% Step Time Lambda 18323500 366470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19509e+03 1.23415e+04 3.38952e+01 5.20859e+01 -9.05369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49609e+04 -1.52753e+04 -1.25151e+05 3.12388e+04 -9.39117e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 -1.39353e+01 2.00547e-04 DD step 18323999 load imb.: force 19.7% Step Time Lambda 18324000 366480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17138e+03 1.24465e+04 2.53355e+01 3.86226e+01 -9.11269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47763e+04 -1.53872e+04 -1.25608e+05 3.11852e+04 -9.44232e+04 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 -4.91002e+01 1.97685e-04 DD step 18324499 load imb.: force 18.9% Step Time Lambda 18324500 366490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26914e+03 1.24717e+04 2.70593e+01 6.08849e+01 -9.10875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53979e+04 -1.52764e+04 -1.25933e+05 3.11649e+04 -9.47681e+04 Temperature Pressure (bar) Constr. rmsd 2.98107e+02 -3.70667e+01 2.03069e-04 DD step 18324999 load imb.: force 19.5% Step Time Lambda 18325000 366500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14376e+03 1.22863e+04 4.45084e+01 6.52416e+01 -9.13728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44154e+04 -1.52949e+04 -1.25543e+05 3.14097e+04 -9.41336e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 -5.59359e+01 2.03235e-04 DD step 18325499 load imb.: force 19.0% Step Time Lambda 18325500 366510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17582e+03 1.21543e+04 3.23787e+01 6.20881e+01 -9.10993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45156e+04 -1.52568e+04 -1.25447e+05 3.12734e+04 -9.41736e+04 Temperature Pressure (bar) Constr. rmsd 2.99145e+02 -3.87060e+00 1.95584e-04 DD step 18325999 load imb.: force 19.3% Step Time Lambda 18326000 366520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05463e+03 1.23436e+04 4.69468e+01 6.10936e+01 -9.10333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54396e+04 -1.52290e+04 -1.26196e+05 3.15416e+04 -9.46541e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 -2.02802e+00 2.05438e-04 DD step 18326499 load imb.: force 19.8% Step Time Lambda 18326500 366530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14482e+03 1.23331e+04 3.98077e+01 4.98524e+01 -9.12924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48851e+04 -1.52692e+04 -1.25879e+05 3.16221e+04 -9.42571e+04 Temperature Pressure (bar) Constr. rmsd 3.02481e+02 8.49520e+00 1.96396e-04 DD step 18326999 load imb.: force 20.9% Step Time Lambda 18327000 366540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12082e+03 1.23132e+04 2.94608e+01 4.32838e+01 -9.11479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49167e+04 -1.52641e+04 -1.25822e+05 3.13713e+04 -9.44508e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 -1.42260e+02 1.93536e-04 DD step 18327499 load imb.: force 19.7% Step Time Lambda 18327500 366550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16822e+03 1.23522e+04 3.73061e+01 7.23459e+01 -9.11425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45051e+04 -1.53140e+04 -1.25332e+05 3.13988e+04 -9.39328e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 -3.71513e+01 2.04204e-04 DD step 18327999 load imb.: force 19.2% Step Time Lambda 18328000 366560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03650e+03 1.22726e+04 2.96397e+01 4.70233e+01 -9.12756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49830e+04 -1.51608e+04 -1.26034e+05 3.13227e+04 -9.47109e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 1.10106e+02 1.89048e-04 DD step 18328499 load imb.: force 21.3% Step Time Lambda 18328500 366570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24959e+03 1.23100e+04 4.11223e+01 7.20648e+01 -9.13007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51197e+04 -1.53589e+04 -1.26106e+05 3.14252e+04 -9.46813e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 8.97039e+01 1.88949e-04 DD step 18328999 load imb.: force 18.0% Step Time Lambda 18329000 366580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05044e+03 1.22630e+04 3.03029e+01 4.83601e+01 -9.09967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48023e+04 -1.52814e+04 -1.25688e+05 3.15317e+04 -9.41567e+04 Temperature Pressure (bar) Constr. rmsd 3.01616e+02 -9.39685e+01 2.01048e-04 DD step 18329499 load imb.: force 21.0% Step Time Lambda 18329500 366590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10683e+03 1.24170e+04 4.33888e+01 5.42798e+01 -9.12673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46368e+04 -1.52299e+04 -1.25512e+05 3.11143e+04 -9.43981e+04 Temperature Pressure (bar) Constr. rmsd 2.97624e+02 -6.80941e+01 1.94530e-04 DD step 18329999 load imb.: force 21.3% Step Time Lambda 18330000 366600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02643e+03 1.23288e+04 3.26726e+01 6.73358e+01 -9.07681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47235e+04 -1.52577e+04 -1.25294e+05 3.14751e+04 -9.38189e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 -2.83506e+01 1.95928e-04 DD step 18330499 load imb.: force 19.7% Step Time Lambda 18330500 366610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16702e+03 1.23239e+04 3.53786e+01 5.24736e+01 -9.11956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45280e+04 -1.52842e+04 -1.25429e+05 3.13418e+04 -9.40873e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 -6.55999e+01 2.01302e-04 DD step 18330999 load imb.: force 18.8% Step Time Lambda 18331000 366620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20669e+03 1.23137e+04 3.21699e+01 3.47404e+01 -9.09035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49937e+04 -1.53363e+04 -1.25646e+05 3.19562e+04 -9.36900e+04 Temperature Pressure (bar) Constr. rmsd 3.05677e+02 4.47524e+01 2.04477e-04 DD step 18331499 load imb.: force 20.3% Step Time Lambda 18331500 366630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08834e+03 1.24437e+04 3.50364e+01 6.67782e+01 -9.05760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57559e+04 -1.53491e+04 -1.26047e+05 3.16658e+04 -9.43814e+04 Temperature Pressure (bar) Constr. rmsd 3.02898e+02 1.03743e+02 1.94893e-04 DD step 18331999 load imb.: force 20.6% Step Time Lambda 18332000 366640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94326e+03 1.23401e+04 2.11570e+01 5.27476e+01 -9.09963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45676e+04 -1.51609e+04 -1.25367e+05 3.13954e+04 -9.39721e+04 Temperature Pressure (bar) Constr. rmsd 3.00312e+02 -5.10864e+01 1.94773e-04 DD step 18332499 load imb.: force 18.3% Step Time Lambda 18332500 366650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03695e+03 1.25653e+04 2.53877e+01 4.48170e+01 -9.07114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51704e+04 -1.52662e+04 -1.25476e+05 3.15723e+04 -9.39033e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 1.77969e+01 1.93768e-04 DD step 18332999 load imb.: force 18.1% Step Time Lambda 18333000 366660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91286e+03 1.21955e+04 3.19294e+01 6.23566e+01 -9.08632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49173e+04 -1.50611e+04 -1.25639e+05 3.09447e+04 -9.46942e+04 Temperature Pressure (bar) Constr. rmsd 2.96001e+02 8.17473e+01 1.84301e-04 DD step 18333499 load imb.: force 20.7% Step Time Lambda 18333500 366670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15923e+03 1.18733e+04 2.30952e+01 5.85453e+01 -9.11851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39892e+04 -1.51598e+04 -1.25220e+05 3.11815e+04 -9.40384e+04 Temperature Pressure (bar) Constr. rmsd 2.98266e+02 -3.91586e+01 2.02560e-04 DD step 18333999 load imb.: force 21.8% Step Time Lambda 18334000 366680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01423e+03 1.22731e+04 2.51884e+01 4.71980e+01 -9.13538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40220e+04 -1.51242e+04 -1.25140e+05 3.15810e+04 -9.35593e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 7.32169e+01 2.08228e-04 DD step 18334499 load imb.: force 17.8% Step Time Lambda 18334500 366690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20063e+03 1.22801e+04 4.41196e+01 6.19753e+01 -9.05376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50451e+04 -1.53028e+04 -1.25299e+05 3.14234e+04 -9.38752e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 4.22456e+01 1.93567e-04 DD step 18334999 load imb.: force 19.5% Step Time Lambda 18335000 366700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02479e+03 1.22628e+04 3.51033e+01 6.66766e+01 -9.12024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47886e+04 -1.52630e+04 -1.25865e+05 3.13955e+04 -9.44691e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 -2.19401e+01 1.98166e-04 DD step 18335499 load imb.: force 19.3% Step Time Lambda 18335500 366710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29483e+03 1.23194e+04 3.34789e+01 5.59023e+01 -9.13548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50685e+04 -1.52468e+04 -1.25967e+05 3.14812e+04 -9.44853e+04 Temperature Pressure (bar) Constr. rmsd 3.01133e+02 8.50612e+01 1.91429e-04 DD step 18335999 load imb.: force 19.8% Step Time Lambda 18336000 366720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11713e+03 1.22568e+04 3.79460e+01 4.74179e+01 -9.14648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45995e+04 -1.52055e+04 -1.25811e+05 3.16813e+04 -9.41293e+04 Temperature Pressure (bar) Constr. rmsd 3.03047e+02 1.50297e+01 2.05194e-04 DD step 18336499 load imb.: force 19.8% Step Time Lambda 18336500 366730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03720e+03 1.22962e+04 1.39408e+01 5.10485e+01 -9.09379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52119e+04 -1.52867e+04 -1.26038e+05 3.16005e+04 -9.44377e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 2.66931e+01 1.99296e-04 DD step 18336999 load imb.: force 20.8% Step Time Lambda 18337000 366740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12385e+03 1.24712e+04 2.56529e+01 6.11402e+01 -9.07982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50783e+04 -1.52618e+04 -1.25456e+05 3.15198e+04 -9.39367e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 -2.34896e+01 2.05390e-04 DD step 18337499 load imb.: force 19.9% Step Time Lambda 18337500 366750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03297e+03 1.21925e+04 2.22452e+01 4.47990e+01 -9.12234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46910e+04 -1.52279e+04 -1.25850e+05 3.11844e+04 -9.46654e+04 Temperature Pressure (bar) Constr. rmsd 2.98294e+02 1.52321e+01 2.02973e-04 DD step 18337999 load imb.: force 22.5% Step Time Lambda 18338000 366760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05872e+03 1.22696e+04 3.08189e+01 4.93179e+01 -9.10401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52855e+04 -1.53497e+04 -1.26267e+05 3.12698e+04 -9.49971e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 5.46440e+01 1.90912e-04 DD step 18338499 load imb.: force 21.0% Step Time Lambda 18338500 366770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02475e+03 1.22467e+04 2.44851e+01 6.98516e+01 -9.07689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46077e+04 -1.50882e+04 -1.25099e+05 3.16289e+04 -9.34700e+04 Temperature Pressure (bar) Constr. rmsd 3.02546e+02 8.31967e+01 2.02015e-04 DD step 18338999 load imb.: force 20.1% Step Time Lambda 18339000 366780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23177e+03 1.22906e+04 3.21943e+01 3.73578e+01 -9.12757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50685e+04 -1.53105e+04 -1.26063e+05 3.16551e+04 -9.44078e+04 Temperature Pressure (bar) Constr. rmsd 3.02796e+02 5.90526e+01 2.09338e-04 DD step 18339499 load imb.: force 20.7% Step Time Lambda 18339500 366790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99236e+03 1.23606e+04 2.59748e+01 6.48730e+01 -9.06301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55502e+04 -1.53856e+04 -1.26122e+05 3.15896e+04 -9.45323e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 6.22021e+01 2.01624e-04 DD step 18339999 load imb.: force 17.6% Step Time Lambda 18340000 366800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15269e+03 1.20878e+04 3.41293e+01 6.68640e+01 -9.14352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49625e+04 -1.53121e+04 -1.26368e+05 3.16639e+04 -9.47044e+04 Temperature Pressure (bar) Constr. rmsd 3.02881e+02 3.77086e+01 1.95460e-04 DD step 18340499 load imb.: force 19.0% Step Time Lambda 18340500 366810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09504e+03 1.22562e+04 2.04675e+01 5.46094e+01 -9.11535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46677e+04 -1.52556e+04 -1.25650e+05 3.11606e+04 -9.44899e+04 Temperature Pressure (bar) Constr. rmsd 2.98066e+02 -1.05389e+02 1.95015e-04 DD step 18340999 load imb.: force 21.8% Step Time Lambda 18341000 366820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96009e+03 1.22917e+04 4.01162e+01 6.24358e+01 -9.08041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47045e+04 -1.52316e+04 -1.25386e+05 3.10129e+04 -9.43730e+04 Temperature Pressure (bar) Constr. rmsd 2.96653e+02 -3.35644e+01 1.90787e-04 DD step 18341499 load imb.: force 20.5% Step Time Lambda 18341500 366830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16993e+03 1.22664e+04 2.37988e+01 7.36878e+01 -9.10489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44419e+04 -1.52147e+04 -1.25172e+05 3.18271e+04 -9.33446e+04 Temperature Pressure (bar) Constr. rmsd 3.04442e+02 3.18468e+01 2.03547e-04 DD step 18341999 load imb.: force 19.4% Step Time Lambda 18342000 366840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06913e+03 1.21538e+04 2.20799e+01 6.57103e+01 -9.13856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38986e+04 -1.51133e+04 -1.25087e+05 3.16949e+04 -9.33920e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 -9.93873e+00 2.03995e-04 DD step 18342499 load imb.: force 18.8% Step Time Lambda 18342500 366850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99716e+03 1.23205e+04 2.30575e+01 7.75119e+01 -9.12579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41594e+04 -1.51369e+04 -1.25136e+05 3.16854e+04 -9.34506e+04 Temperature Pressure (bar) Constr. rmsd 3.03086e+02 -1.46992e+02 2.11366e-04 DD step 18342999 load imb.: force 18.4% Step Time Lambda 18343000 366860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03336e+03 1.24102e+04 3.31939e+01 5.02945e+01 -9.13603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51639e+04 -1.53723e+04 -1.26369e+05 3.14192e+04 -9.49501e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 5.72243e+01 2.13119e-04 DD step 18343499 load imb.: force 17.4% Step Time Lambda 18343500 366870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05690e+03 1.22709e+04 3.94656e+01 6.05425e+01 -9.07029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47758e+04 -1.53733e+04 -1.25424e+05 3.18628e+04 -9.35614e+04 Temperature Pressure (bar) Constr. rmsd 3.04783e+02 -9.94101e+00 1.95598e-04 DD step 18343999 load imb.: force 17.6% Step Time Lambda 18344000 366880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07352e+03 1.20902e+04 3.34492e+01 4.24550e+01 -9.07213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49645e+04 -1.52902e+04 -1.25736e+05 3.18585e+04 -9.38779e+04 Temperature Pressure (bar) Constr. rmsd 3.04742e+02 1.18401e+02 1.97418e-04 DD step 18344499 load imb.: force 20.3% Step Time Lambda 18344500 366890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88269e+03 1.22041e+04 2.26504e+01 6.14423e+01 -9.10261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48142e+04 -1.50835e+04 -1.25753e+05 3.14500e+04 -9.43029e+04 Temperature Pressure (bar) Constr. rmsd 3.00834e+02 2.13494e+01 1.94116e-04 DD step 18344999 load imb.: force 18.8% Step Time Lambda 18345000 366900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10596e+03 1.21689e+04 1.94963e+01 5.28474e+01 -9.12020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43546e+04 -1.51865e+04 -1.25396e+05 3.12724e+04 -9.41236e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 -7.88044e+01 1.98061e-04 DD step 18345499 load imb.: force 19.5% Step Time Lambda 18345500 366910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99417e+03 1.22740e+04 3.33279e+01 6.03880e+01 -9.14287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48134e+04 -1.52524e+04 -1.26133e+05 3.12822e+04 -9.48504e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 -2.36865e+01 1.80816e-04 DD step 18345999 load imb.: force 19.1% Step Time Lambda 18346000 366920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11346e+03 1.22985e+04 3.45564e+01 5.81401e+01 -9.14088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46143e+04 -1.51433e+04 -1.25662e+05 3.11916e+04 -9.44702e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 5.36589e+01 1.89261e-04 DD step 18346499 load imb.: force 19.1% Step Time Lambda 18346500 366930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18632e+03 1.25793e+04 3.68178e+01 4.48667e+01 -9.07120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57596e+04 -1.53888e+04 -1.26013e+05 3.11043e+04 -9.49088e+04 Temperature Pressure (bar) Constr. rmsd 2.97528e+02 8.04547e+00 1.95916e-04 DD step 18346999 load imb.: force 18.8% Step Time Lambda 18347000 366940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10992e+03 1.22234e+04 2.82681e+01 7.09242e+01 -9.14093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42874e+04 -1.50864e+04 -1.25351e+05 3.13705e+04 -9.39801e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 2.61094e+01 2.04224e-04 DD step 18347499 load imb.: force 20.6% Step Time Lambda 18347500 366950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08018e+03 1.21015e+04 3.72450e+01 5.96106e+01 -9.10943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42034e+04 -1.52134e+04 -1.25233e+05 3.16671e+04 -9.35655e+04 Temperature Pressure (bar) Constr. rmsd 3.02911e+02 4.99031e+01 1.95516e-04 DD step 18347999 load imb.: force 20.1% Step Time Lambda 18348000 366960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20040e+03 1.23037e+04 3.06142e+01 5.02509e+01 -9.08888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49929e+04 -1.51887e+04 -1.25485e+05 3.13277e+04 -9.41578e+04 Temperature Pressure (bar) Constr. rmsd 2.99665e+02 5.38467e+01 1.86371e-04 DD step 18348499 load imb.: force 21.6% Step Time Lambda 18348500 366970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12142e+03 1.23033e+04 4.48785e+01 6.35350e+01 -9.05721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45605e+04 -1.52301e+04 -1.24830e+05 3.15666e+04 -9.32630e+04 Temperature Pressure (bar) Constr. rmsd 3.01950e+02 2.80458e+01 2.05000e-04 DD step 18348999 load imb.: force 19.6% Step Time Lambda 18349000 366980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92403e+03 1.25235e+04 2.73091e+01 5.50520e+01 -9.11103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44318e+04 -1.53891e+04 -1.25401e+05 3.10913e+04 -9.43101e+04 Temperature Pressure (bar) Constr. rmsd 2.97403e+02 -3.91040e+01 1.95221e-04 DD step 18349499 load imb.: force 18.0% Step Time Lambda 18349500 366990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11615e+03 1.22615e+04 4.16607e+01 6.58627e+01 -9.07825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51973e+04 -1.52756e+04 -1.25770e+05 3.12078e+04 -9.45623e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 2.22329e+01 1.97224e-04 DD step 18349999 load imb.: force 19.0% Step Time Lambda 18350000 367000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92618e+03 1.23559e+04 3.40020e+01 4.97377e+01 -9.07066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46545e+04 -1.52683e+04 -1.25264e+05 3.16321e+04 -9.36315e+04 Temperature Pressure (bar) Constr. rmsd 3.02577e+02 4.94210e+00 1.92183e-04 DD step 18350499 load imb.: force 18.3% Step Time Lambda 18350500 367010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06341e+03 1.22454e+04 3.26202e+01 6.76659e+01 -9.15396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39679e+04 -1.51273e+04 -1.25226e+05 3.07336e+04 -9.44920e+04 Temperature Pressure (bar) Constr. rmsd 2.93982e+02 -9.18899e+01 2.00197e-04 DD step 18350999 load imb.: force 20.6% Step Time Lambda 18351000 367020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16575e+03 1.21287e+04 3.61308e+01 6.55265e+01 -9.08485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53230e+04 -1.52152e+04 -1.25991e+05 3.12221e+04 -9.47685e+04 Temperature Pressure (bar) Constr. rmsd 2.98655e+02 4.33087e+01 1.89965e-04 DD step 18351499 load imb.: force 18.7% Step Time Lambda 18351500 367030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09531e+03 1.23001e+04 3.88293e+01 5.67446e+01 -9.12186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47438e+04 -1.53101e+04 -1.25781e+05 3.11125e+04 -9.46689e+04 Temperature Pressure (bar) Constr. rmsd 2.97607e+02 -5.22952e+01 1.83962e-04 DD step 18351999 load imb.: force 18.7% Step Time Lambda 18352000 367040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99473e+03 1.24510e+04 2.80075e+01 6.98763e+01 -9.12179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50004e+04 -1.53671e+04 -1.26042e+05 3.09317e+04 -9.51101e+04 Temperature Pressure (bar) Constr. rmsd 2.95877e+02 5.96139e+01 1.89911e-04 DD step 18352499 load imb.: force 20.2% Step Time Lambda 18352500 367050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09853e+03 1.25170e+04 3.32153e+01 5.19092e+01 -9.11330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49770e+04 -1.53125e+04 -1.25722e+05 3.21732e+04 -9.35486e+04 Temperature Pressure (bar) Constr. rmsd 3.07753e+02 3.99044e+01 1.95292e-04 DD step 18352999 load imb.: force 19.1% Step Time Lambda 18353000 367060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09243e+03 1.22189e+04 2.48899e+01 6.16717e+01 -9.09393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52543e+04 -1.52599e+04 -1.26056e+05 3.15535e+04 -9.45020e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 1.03562e+02 1.99157e-04 DD step 18353499 load imb.: force 18.3% Step Time Lambda 18353500 367070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08695e+03 1.21501e+04 3.44044e+01 6.07922e+01 -9.11600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41364e+04 -1.52202e+04 -1.25184e+05 3.12956e+04 -9.38888e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 7.80745e+00 1.88719e-04 DD step 18353999 load imb.: force 18.8% Step Time Lambda 18354000 367080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13516e+03 1.22351e+04 3.10997e+01 5.20847e+01 -9.09795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42247e+04 -1.53128e+04 -1.25064e+05 3.14609e+04 -9.36027e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 5.64466e+01 1.97406e-04 DD step 18354499 load imb.: force 17.4% Step Time Lambda 18354500 367090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20949e+03 1.22886e+04 3.37641e+01 6.39466e+01 -9.18141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47873e+04 -1.52334e+04 -1.26239e+05 3.15228e+04 -9.47162e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 5.30055e+00 1.99704e-04 DD step 18354999 load imb.: force 19.0% Step Time Lambda 18355000 367100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04386e+03 1.23935e+04 2.95775e+01 6.52147e+01 -9.13580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47576e+04 -1.52984e+04 -1.25882e+05 3.17039e+04 -9.41779e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 -2.05962e+01 1.90453e-04 DD step 18355499 load imb.: force 25.4% Step Time Lambda 18355500 367110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98361e+03 1.21258e+04 4.15290e+01 6.92171e+01 -9.15380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47357e+04 -1.52095e+04 -1.26263e+05 3.17053e+04 -9.45577e+04 Temperature Pressure (bar) Constr. rmsd 3.03277e+02 -6.56503e+00 2.12327e-04 DD step 18355999 load imb.: force 22.6% Step Time Lambda 18356000 367120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00531e+03 1.20411e+04 3.36133e+01 6.51676e+01 -9.12750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47103e+04 -1.51197e+04 -1.25960e+05 3.08304e+04 -9.51294e+04 Temperature Pressure (bar) Constr. rmsd 2.94908e+02 1.09317e+02 1.87099e-04 DD step 18356499 load imb.: force 17.2% Step Time Lambda 18356500 367130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94264e+03 1.21227e+04 4.32169e+01 8.43436e+01 -9.13918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44697e+04 -1.51275e+04 -1.25796e+05 3.16733e+04 -9.41228e+04 Temperature Pressure (bar) Constr. rmsd 3.02971e+02 -1.01084e+02 1.96582e-04 DD step 18356999 load imb.: force 18.5% Step Time Lambda 18357000 367140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09707e+03 1.22672e+04 2.41876e+01 5.24302e+01 -9.16800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51566e+04 -1.53789e+04 -1.26775e+05 3.17381e+04 -9.50365e+04 Temperature Pressure (bar) Constr. rmsd 3.03590e+02 -2.54668e+01 2.00474e-04 DD step 18357499 load imb.: force 19.0% Step Time Lambda 18357500 367150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92356e+03 1.21206e+04 3.30342e+01 4.10553e+01 -9.12640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42797e+04 -1.51415e+04 -1.25567e+05 3.16659e+04 -9.39011e+04 Temperature Pressure (bar) Constr. rmsd 3.02900e+02 2.36460e+01 2.02042e-04 DD step 18357999 load imb.: force 19.2% Step Time Lambda 18358000 367160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17997e+03 1.22347e+04 2.65468e+01 5.96457e+01 -9.12329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46643e+04 -1.52287e+04 -1.25625e+05 3.16722e+04 -9.39528e+04 Temperature Pressure (bar) Constr. rmsd 3.02960e+02 3.19438e+01 2.03603e-04 DD step 18358499 load imb.: force 21.2% Step Time Lambda 18358500 367170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09341e+03 1.23377e+04 2.05203e+01 3.76437e+01 -9.10396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47225e+04 -1.53431e+04 -1.25616e+05 3.15235e+04 -9.40924e+04 Temperature Pressure (bar) Constr. rmsd 3.01538e+02 1.37882e+01 2.00748e-04 DD step 18358999 load imb.: force 21.6% Step Time Lambda 18359000 367180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21265e+03 1.23525e+04 2.87455e+01 6.67969e+01 -9.12092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50294e+04 -1.53889e+04 -1.25967e+05 3.13612e+04 -9.46055e+04 Temperature Pressure (bar) Constr. rmsd 2.99986e+02 -8.74369e+01 1.86709e-04 DD step 18359499 load imb.: force 20.2% Step Time Lambda 18359500 367190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06346e+03 1.22061e+04 2.66318e+01 5.37986e+01 -9.09673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40916e+04 -1.51462e+04 -1.24855e+05 3.11660e+04 -9.36891e+04 Temperature Pressure (bar) Constr. rmsd 2.98118e+02 3.13125e+01 2.00771e-04 DD step 18359999 load imb.: force 21.2% Step Time Lambda 18360000 367200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05857e+03 1.20708e+04 2.68839e+01 6.10747e+01 -9.12073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41375e+04 -1.51770e+04 -1.25304e+05 3.12508e+04 -9.40536e+04 Temperature Pressure (bar) Constr. rmsd 2.98929e+02 -9.41048e+01 1.98477e-04 DD step 18360499 load imb.: force 18.7% Step Time Lambda 18360500 367210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15651e+03 1.22199e+04 3.86530e+01 5.44139e+01 -9.10963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52902e+04 -1.52900e+04 -1.26207e+05 3.16604e+04 -9.45466e+04 Temperature Pressure (bar) Constr. rmsd 3.02848e+02 1.31182e+02 1.94580e-04 DD step 18360999 load imb.: force 19.9% Step Time Lambda 18361000 367220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92474e+03 1.22807e+04 2.33940e+01 6.24616e+01 -9.12246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43669e+04 -1.51198e+04 -1.25420e+05 3.18753e+04 -9.35447e+04 Temperature Pressure (bar) Constr. rmsd 3.04902e+02 4.10034e+01 1.97336e-04 DD step 18361499 load imb.: force 17.7% Step Time Lambda 18361500 367230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07878e+03 1.21406e+04 3.03169e+01 5.44007e+01 -9.13562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46339e+04 -1.51739e+04 -1.25860e+05 3.16091e+04 -9.42507e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 2.21125e+01 2.05641e-04 DD step 18361999 load imb.: force 17.9% Step Time Lambda 18362000 367240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09935e+03 1.22057e+04 3.43877e+01 6.08564e+01 -9.16752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48408e+04 -1.51802e+04 -1.26296e+05 3.08068e+04 -9.54891e+04 Temperature Pressure (bar) Constr. rmsd 2.94682e+02 -1.54248e+01 1.95097e-04 DD step 18362499 load imb.: force 18.1% Step Time Lambda 18362500 367250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09799e+03 1.22715e+04 2.81681e+01 6.10537e+01 -9.11744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47419e+04 -1.53057e+04 -1.25763e+05 3.11888e+04 -9.45745e+04 Temperature Pressure (bar) Constr. rmsd 2.98336e+02 -9.34898e+00 2.03788e-04 DD step 18362999 load imb.: force 18.7% Step Time Lambda 18363000 367260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19509e+03 1.24133e+04 3.31314e+01 6.45061e+01 -9.10941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50961e+04 -1.54284e+04 -1.25913e+05 3.18266e+04 -9.40859e+04 Temperature Pressure (bar) Constr. rmsd 3.04437e+02 -2.72330e+01 2.01135e-04 DD step 18363499 load imb.: force 20.2% Step Time Lambda 18363500 367270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22755e+03 1.21970e+04 4.10531e+01 5.03498e+01 -9.10599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50277e+04 -1.53406e+04 -1.25912e+05 3.11351e+04 -9.47772e+04 Temperature Pressure (bar) Constr. rmsd 2.97822e+02 -4.43277e+01 1.91490e-04 DD step 18363999 load imb.: force 18.9% Step Time Lambda 18364000 367280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02988e+03 1.21883e+04 3.78636e+01 5.68448e+01 -9.06295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48438e+04 -1.53354e+04 -1.25496e+05 3.10577e+04 -9.44382e+04 Temperature Pressure (bar) Constr. rmsd 2.97082e+02 -6.92261e+01 1.89547e-04 DD step 18364499 load imb.: force 23.8% Step Time Lambda 18364500 367290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91215e+03 1.22064e+04 2.74069e+01 5.26328e+01 -9.05655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50718e+04 -1.52290e+04 -1.25668e+05 3.10481e+04 -9.46195e+04 Temperature Pressure (bar) Constr. rmsd 2.96990e+02 1.16353e+02 2.01513e-04 DD step 18364999 load imb.: force 20.0% Step Time Lambda 18365000 367300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00290e+03 1.23974e+04 2.53193e+01 4.40484e+01 -9.09871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52652e+04 -1.51850e+04 -1.25968e+05 3.16940e+04 -9.42735e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 -2.72767e+01 2.00294e-04 DD step 18365499 load imb.: force 20.7% Step Time Lambda 18365500 367310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98668e+03 1.21981e+04 4.37977e+01 6.72930e+01 -9.15416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44075e+04 -1.52769e+04 -1.25930e+05 3.06883e+04 -9.52420e+04 Temperature Pressure (bar) Constr. rmsd 2.93549e+02 6.70146e+01 1.94854e-04 DD step 18365999 load imb.: force 20.0% Step Time Lambda 18366000 367320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22159e+03 1.25234e+04 3.76724e+01 5.80957e+01 -9.16298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48086e+04 -1.54769e+04 -1.26075e+05 3.14264e+04 -9.46482e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 -2.65008e+01 1.96287e-04 DD step 18366499 load imb.: force 21.4% Step Time Lambda 18366500 367330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31942e+03 1.22858e+04 2.64755e+01 5.08251e+01 -9.09733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44270e+04 -1.53555e+04 -1.25073e+05 3.17035e+04 -9.33698e+04 Temperature Pressure (bar) Constr. rmsd 3.03260e+02 3.43651e+01 1.93866e-04 DD step 18366999 load imb.: force 20.9% Step Time Lambda 18367000 367340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10029e+03 1.19778e+04 3.84012e+01 7.54938e+01 -9.08765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42978e+04 -1.50870e+04 -1.25069e+05 3.10465e+04 -9.40229e+04 Temperature Pressure (bar) Constr. rmsd 2.96975e+02 2.41896e+01 1.81931e-04 DD step 18367499 load imb.: force 21.5% Step Time Lambda 18367500 367350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23550e+03 1.22352e+04 3.28909e+01 4.94571e+01 -9.12687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50806e+04 -1.53743e+04 -1.26171e+05 3.07746e+04 -9.53959e+04 Temperature Pressure (bar) Constr. rmsd 2.94374e+02 -2.55338e+01 1.85322e-04 DD step 18367999 load imb.: force 18.4% Step Time Lambda 18368000 367360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13261e+03 1.21665e+04 4.57881e+01 5.21359e+01 -9.09475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47631e+04 -1.51864e+04 -1.25500e+05 3.05641e+04 -9.49359e+04 Temperature Pressure (bar) Constr. rmsd 2.92360e+02 -1.33651e+01 1.88802e-04 DD step 18368499 load imb.: force 21.0% Step Time Lambda 18368500 367370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18107e+03 1.20643e+04 3.43942e+01 7.04077e+01 -9.07334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52287e+04 -1.52253e+04 -1.25837e+05 3.15074e+04 -9.43298e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 2.60467e+01 1.88519e-04 DD step 18368999 load imb.: force 24.5% Step Time Lambda 18369000 367380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10945e+03 1.22806e+04 3.52008e+01 8.47956e+01 -9.06567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53839e+04 -1.53944e+04 -1.25925e+05 3.15878e+04 -9.43371e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 5.08292e+01 1.98208e-04 DD step 18369499 load imb.: force 19.9% Step Time Lambda 18369500 367390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98020e+03 1.25537e+04 3.47962e+01 7.02474e+01 -9.10891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51713e+04 -1.53960e+04 -1.26017e+05 3.12343e+04 -9.47831e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 -2.69968e+01 2.01130e-04 DD step 18369999 load imb.: force 20.0% Step Time Lambda 18370000 367400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06098e+03 1.22548e+04 4.71732e+01 4.44905e+01 -9.11319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42622e+04 -1.53984e+04 -1.25385e+05 3.10417e+04 -9.43434e+04 Temperature Pressure (bar) Constr. rmsd 2.96929e+02 -1.53547e+01 1.92524e-04 DD step 18370499 load imb.: force 18.8% Step Time Lambda 18370500 367410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90133e+03 1.23307e+04 2.00323e+01 5.27158e+01 -9.10760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54014e+04 -1.53079e+04 -1.26481e+05 3.15139e+04 -9.49667e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 1.04142e+02 1.95409e-04 DD step 18370999 load imb.: force 18.6% Step Time Lambda 18371000 367420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93659e+03 1.21750e+04 2.62748e+01 4.55138e+01 -9.09570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42019e+04 -1.51089e+04 -1.25084e+05 3.15925e+04 -9.34919e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 1.25986e+01 1.93629e-04 DD step 18371499 load imb.: force 19.3% Step Time Lambda 18371500 367430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07423e+03 1.22830e+04 2.67341e+01 7.72376e+01 -9.09686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51400e+04 -1.52153e+04 -1.25863e+05 3.13527e+04 -9.45099e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 -7.99468e+00 1.96334e-04 DD step 18371999 load imb.: force 20.3% Step Time Lambda 18372000 367440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11751e+03 1.22803e+04 3.40281e+01 7.35252e+01 -9.10337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46224e+04 -1.53093e+04 -1.25460e+05 3.14643e+04 -9.39958e+04 Temperature Pressure (bar) Constr. rmsd 3.00971e+02 -8.69532e+01 2.07154e-04 DD step 18372499 load imb.: force 18.5% Step Time Lambda 18372500 367450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27460e+03 1.23257e+04 2.67164e+01 5.49260e+01 -9.12953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46118e+04 -1.53072e+04 -1.25532e+05 3.14327e+04 -9.40996e+04 Temperature Pressure (bar) Constr. rmsd 3.00669e+02 -6.16572e+01 1.87995e-04 DD step 18372999 load imb.: force 18.5% Step Time Lambda 18373000 367460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11593e+03 1.24211e+04 3.44246e+01 6.41641e+01 -9.15198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50024e+04 -1.53971e+04 -1.26284e+05 3.10889e+04 -9.51948e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 4.77985e+01 1.97437e-04 DD step 18373499 load imb.: force 23.4% Step Time Lambda 18373500 367470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98292e+03 1.21491e+04 3.11898e+01 5.88669e+01 -9.11193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41173e+04 -1.51595e+04 -1.25174e+05 3.14325e+04 -9.37414e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 -1.02665e+02 1.93880e-04 DD step 18373999 load imb.: force 16.8% Step Time Lambda 18374000 367480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23862e+03 1.21374e+04 3.29196e+01 5.48306e+01 -9.06517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48455e+04 -1.52574e+04 -1.25291e+05 3.19282e+04 -9.33626e+04 Temperature Pressure (bar) Constr. rmsd 3.05409e+02 3.27824e+01 2.11570e-04 DD step 18374499 load imb.: force 21.1% Step Time Lambda 18374500 367490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97041e+03 1.23319e+04 2.89014e+01 6.01329e+01 -9.05725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51640e+04 -1.51992e+04 -1.25544e+05 3.12908e+04 -9.42535e+04 Temperature Pressure (bar) Constr. rmsd 2.99312e+02 -1.14920e+02 1.97143e-04 DD step 18374999 load imb.: force 20.4% Step Time Lambda 18375000 367500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25671e+03 1.21984e+04 4.03466e+01 6.97909e+01 -9.13002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52259e+04 -1.53070e+04 -1.26268e+05 3.12712e+04 -9.49968e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 7.97738e+01 1.98218e-04 DD step 18375499 load imb.: force 22.7% Step Time Lambda 18375500 367510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02850e+03 1.23236e+04 2.83095e+01 4.76872e+01 -9.13113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45763e+04 -1.52766e+04 -1.25736e+05 3.12553e+04 -9.44808e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 8.31943e+01 1.99015e-04 DD step 18375999 load imb.: force 19.9% Step Time Lambda 18376000 367520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92126e+03 1.20434e+04 2.26862e+01 1.02347e+02 -9.09462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46400e+04 -1.51601e+04 -1.25657e+05 3.14301e+04 -9.42265e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 -4.48701e+01 1.98301e-04 DD step 18376499 load imb.: force 17.9% Step Time Lambda 18376500 367530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07921e+03 1.23017e+04 2.79166e+01 4.11345e+01 -9.09973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46229e+04 -1.52363e+04 -1.25407e+05 3.11813e+04 -9.42253e+04 Temperature Pressure (bar) Constr. rmsd 2.98264e+02 -1.05447e+02 1.92957e-04 DD step 18376999 load imb.: force 20.6% Step Time Lambda 18377000 367540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08739e+03 1.23207e+04 3.04909e+01 4.94151e+01 -9.11658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52540e+04 -1.53260e+04 -1.26258e+05 3.16855e+04 -9.45723e+04 Temperature Pressure (bar) Constr. rmsd 3.03088e+02 6.13716e+00 2.00556e-04 DD step 18377499 load imb.: force 17.5% Step Time Lambda 18377500 367550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89707e+03 1.22521e+04 3.17476e+01 7.42760e+01 -9.13147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45280e+04 -1.51857e+04 -1.25773e+05 3.14506e+04 -9.43225e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 2.29294e+01 1.98465e-04 DD step 18377999 load imb.: force 19.4% Step Time Lambda 18378000 367560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18888e+03 1.21611e+04 3.59480e+01 4.90879e+01 -9.13546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46835e+04 -1.52887e+04 -1.25892e+05 3.13579e+04 -9.45339e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 8.43294e+01 2.09277e-04 DD step 18378499 load imb.: force 20.1% Step Time Lambda 18378500 367570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87281e+03 1.20436e+04 3.38320e+01 5.37419e+01 -9.11040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40500e+04 -1.50340e+04 -1.25184e+05 3.16421e+04 -9.35419e+04 Temperature Pressure (bar) Constr. rmsd 3.02672e+02 6.07636e+01 1.96406e-04 DD step 18378999 load imb.: force 18.1% Step Time Lambda 18379000 367580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99239e+03 1.22661e+04 3.88680e+01 5.39884e+01 -9.08180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50243e+04 -1.51764e+04 -1.25667e+05 3.11579e+04 -9.45094e+04 Temperature Pressure (bar) Constr. rmsd 2.98040e+02 -7.92656e+01 1.83285e-04 DD step 18379499 load imb.: force 18.9% Step Time Lambda 18379500 367590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92048e+03 1.22821e+04 4.27360e+01 5.84262e+01 -9.14436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46102e+04 -1.52555e+04 -1.26006e+05 3.12116e+04 -9.47939e+04 Temperature Pressure (bar) Constr. rmsd 2.98554e+02 -2.04540e+01 1.96138e-04 DD step 18379999 load imb.: force 16.5% Step Time Lambda 18380000 367600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25565e+03 1.20408e+04 3.70581e+01 8.19662e+01 -9.13770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39900e+04 -1.50726e+04 -1.25024e+05 3.14008e+04 -9.36233e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 -3.86404e+01 1.89264e-04 DD step 18380499 load imb.: force 20.3% Step Time Lambda 18380500 367610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99056e+03 1.22226e+04 2.36759e+01 5.50718e+01 -9.18232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46702e+04 -1.52339e+04 -1.26435e+05 3.15290e+04 -9.49063e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 4.10071e+01 2.03084e-04 DD step 18380999 load imb.: force 17.9% Step Time Lambda 18381000 367620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77925e+03 1.25014e+04 3.38123e+01 6.66679e+01 -9.10661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51322e+04 -1.53428e+04 -1.26160e+05 3.10547e+04 -9.51053e+04 Temperature Pressure (bar) Constr. rmsd 2.97053e+02 -2.30166e+00 1.94661e-04 DD step 18381499 load imb.: force 17.8% Step Time Lambda 18381500 367630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08185e+03 1.21838e+04 4.36099e+01 5.16090e+01 -9.13108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44893e+04 -1.51438e+04 -1.25583e+05 3.12295e+04 -9.43534e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 3.36274e+01 1.92366e-04 DD step 18381999 load imb.: force 18.1% Step Time Lambda 18382000 367640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22493e+03 1.22403e+04 4.22150e+01 6.26844e+01 -9.11438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46834e+04 -1.52836e+04 -1.25541e+05 3.23091e+04 -9.32317e+04 Temperature Pressure (bar) Constr. rmsd 3.09052e+02 4.05586e+01 2.01721e-04 DD step 18382499 load imb.: force 22.5% Step Time Lambda 18382500 367650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11387e+03 1.22782e+04 2.63642e+01 5.88526e+01 -9.09344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55283e+04 -1.51976e+04 -1.26183e+05 3.15117e+04 -9.46713e+04 Temperature Pressure (bar) Constr. rmsd 3.01425e+02 1.19632e+02 2.00008e-04 DD step 18382999 load imb.: force 20.2% Step Time Lambda 18383000 367660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03331e+03 1.23496e+04 2.48949e+01 7.96392e+01 -9.12010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48885e+04 -1.52477e+04 -1.25850e+05 3.17324e+04 -9.41175e+04 Temperature Pressure (bar) Constr. rmsd 3.03536e+02 3.19059e+01 2.00106e-04 DD step 18383499 load imb.: force 21.5% Step Time Lambda 18383500 367670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00244e+03 1.23394e+04 3.13072e+01 9.95692e+01 -9.06681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46073e+04 -1.52771e+04 -1.25080e+05 3.15518e+04 -9.35280e+04 Temperature Pressure (bar) Constr. rmsd 3.01808e+02 -1.43585e+01 2.03969e-04 DD step 18383999 load imb.: force 23.9% Step Time Lambda 18384000 367680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17290e+03 1.25404e+04 3.65121e+01 6.04065e+01 -9.14702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50902e+04 -1.53096e+04 -1.26060e+05 3.14563e+04 -9.46035e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 -1.20338e+02 1.92620e-04 DD step 18384499 load imb.: force 16.5% Step Time Lambda 18384500 367690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17931e+03 1.22385e+04 3.53652e+01 6.99671e+01 -9.12428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46844e+04 -1.53150e+04 -1.25719e+05 3.14107e+04 -9.43084e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 7.80562e+00 1.93645e-04 DD step 18384999 load imb.: force 22.5% Step Time Lambda 18385000 367700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15183e+03 1.23122e+04 2.51819e+01 5.40577e+01 -9.10545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46365e+04 -1.51950e+04 -1.25343e+05 3.11227e+04 -9.42201e+04 Temperature Pressure (bar) Constr. rmsd 2.97703e+02 -6.90928e+01 1.89476e-04 DD step 18385499 load imb.: force 17.8% Step Time Lambda 18385500 367710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08180e+03 1.24808e+04 1.60357e+01 5.17907e+01 -9.08640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51198e+04 -1.53178e+04 -1.25671e+05 3.16292e+04 -9.40419e+04 Temperature Pressure (bar) Constr. rmsd 3.02549e+02 6.91644e+01 2.08783e-04 DD step 18385999 load imb.: force 20.4% Step Time Lambda 18386000 367720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11757e+03 1.20502e+04 2.86766e+01 4.96109e+01 -9.13628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43080e+04 -1.51756e+04 -1.25600e+05 3.16556e+04 -9.39449e+04 Temperature Pressure (bar) Constr. rmsd 3.02801e+02 -2.05914e+01 1.94373e-04 DD step 18386499 load imb.: force 24.0% Step Time Lambda 18386500 367730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00236e+03 1.22435e+04 2.32763e+01 5.46645e+01 -9.14749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46669e+04 -1.53128e+04 -1.26131e+05 3.13855e+04 -9.47453e+04 Temperature Pressure (bar) Constr. rmsd 3.00217e+02 9.49051e-01 1.92556e-04 DD step 18386999 load imb.: force 19.0% Step Time Lambda 18387000 367740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06882e+03 1.23653e+04 2.91338e+01 7.81408e+01 -9.13179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46250e+04 -1.52723e+04 -1.25674e+05 3.12148e+04 -9.44590e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 -9.04288e+01 1.92772e-04 DD step 18387499 load imb.: force 20.3% Step Time Lambda 18387500 367750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33239e+03 1.21070e+04 3.77274e+01 6.61296e+01 -9.19013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44553e+04 -1.52323e+04 -1.26046e+05 3.14892e+04 -9.45565e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 -1.35977e+01 1.97220e-04 DD step 18387999 load imb.: force 21.1% Step Time Lambda 18388000 367760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20222e+03 1.22658e+04 1.85372e+01 4.37994e+01 -9.11338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51174e+04 -1.54296e+04 -1.26150e+05 3.15060e+04 -9.46444e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 1.86296e+02 1.91692e-04 DD step 18388499 load imb.: force 22.3% Step Time Lambda 18388500 367770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25689e+03 1.21736e+04 4.04206e+01 6.79114e+01 -9.12965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47223e+04 -1.53577e+04 -1.25838e+05 3.16986e+04 -9.41390e+04 Temperature Pressure (bar) Constr. rmsd 3.03213e+02 4.87573e+01 1.97008e-04 DD step 18388999 load imb.: force 21.4% Step Time Lambda 18389000 367780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09328e+03 1.23274e+04 2.81045e+01 4.59546e+01 -9.08559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49202e+04 -1.53538e+04 -1.25635e+05 3.17842e+04 -9.38508e+04 Temperature Pressure (bar) Constr. rmsd 3.04032e+02 -2.57281e+01 2.06865e-04 DD step 18389499 load imb.: force 21.6% Step Time Lambda 18389500 367790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10073e+03 1.23393e+04 2.15782e+01 5.00748e+01 -9.06936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48709e+04 -1.53036e+04 -1.25356e+05 3.16198e+04 -9.37366e+04 Temperature Pressure (bar) Constr. rmsd 3.02459e+02 4.56183e+00 1.97781e-04 DD step 18389999 load imb.: force 19.4% Step Time Lambda 18390000 367800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07815e+03 1.22580e+04 3.36243e+01 6.04022e+01 -9.17522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42806e+04 -1.52125e+04 -1.25815e+05 3.15536e+04 -9.42615e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 8.19503e+00 1.91200e-04 DD step 18390499 load imb.: force 20.3% Step Time Lambda 18390500 367810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22683e+03 1.24567e+04 4.61248e+01 4.07579e+01 -9.13852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54026e+04 -1.54441e+04 -1.26461e+05 3.10993e+04 -9.53622e+04 Temperature Pressure (bar) Constr. rmsd 2.97480e+02 -5.53247e+01 2.02151e-04 DD step 18390999 load imb.: force 20.3% Step Time Lambda 18391000 367820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92004e+03 1.21552e+04 4.51753e+01 5.85982e+01 -9.12312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43251e+04 -1.50383e+04 -1.25416e+05 3.11923e+04 -9.42233e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 -1.62359e+02 1.94304e-04 DD step 18391499 load imb.: force 21.4% Step Time Lambda 18391500 367830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12982e+03 1.19822e+04 2.76702e+01 6.52739e+01 -9.11257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46464e+04 -1.52824e+04 -1.25850e+05 3.18540e+04 -9.39956e+04 Temperature Pressure (bar) Constr. rmsd 3.04699e+02 5.31357e+01 2.00729e-04 DD step 18391999 load imb.: force 20.1% Step Time Lambda 18392000 367840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05901e+03 1.21745e+04 3.66352e+01 6.33264e+01 -9.05183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49388e+04 -1.53479e+04 -1.25471e+05 3.12147e+04 -9.42568e+04 Temperature Pressure (bar) Constr. rmsd 2.98584e+02 5.84578e+01 1.98228e-04 DD step 18392499 load imb.: force 20.2% Step Time Lambda 18392500 367850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02447e+03 1.21481e+04 3.28598e+01 6.94834e+01 -9.17847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45560e+04 -1.53166e+04 -1.26382e+05 3.15474e+04 -9.48351e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 -5.12109e+01 1.97096e-04 DD step 18392999 load imb.: force 17.7% Step Time Lambda 18393000 367860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13513e+03 1.19327e+04 3.25690e+01 4.02491e+01 -9.16628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36821e+04 -1.51164e+04 -1.25321e+05 3.13544e+04 -9.39663e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 -3.07464e+01 1.91089e-04 DD step 18393499 load imb.: force 16.6% Step Time Lambda 18393500 367870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05395e+03 1.23042e+04 2.12848e+01 6.18628e+01 -9.12898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51414e+04 -1.52906e+04 -1.26281e+05 3.08777e+04 -9.54029e+04 Temperature Pressure (bar) Constr. rmsd 2.95360e+02 -6.08244e+00 1.85313e-04 DD step 18393999 load imb.: force 19.5% Step Time Lambda 18394000 367880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98561e+03 1.18883e+04 2.81678e+01 9.75602e+01 -9.13270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41581e+04 -1.50032e+04 -1.25489e+05 3.14832e+04 -9.40053e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 -1.10041e+02 1.86779e-04 DD step 18394499 load imb.: force 21.8% Step Time Lambda 18394500 367890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97278e+03 1.22264e+04 2.23334e+01 6.80044e+01 -9.08303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48046e+04 -1.52773e+04 -1.25623e+05 3.13008e+04 -9.43219e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 4.15835e+00 2.03390e-04 DD step 18394999 load imb.: force 19.8% Step Time Lambda 18395000 367900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10907e+03 1.20068e+04 4.69776e+01 6.54117e+01 -9.10824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45184e+04 -1.51518e+04 -1.25524e+05 3.11730e+04 -9.43514e+04 Temperature Pressure (bar) Constr. rmsd 2.98185e+02 7.18393e+01 1.92056e-04 DD step 18395499 load imb.: force 19.9% Step Time Lambda 18395500 367910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31678e+03 1.21622e+04 2.74352e+01 5.28885e+01 -9.11360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42779e+04 -1.53181e+04 -1.25173e+05 3.13442e+04 -9.38284e+04 Temperature Pressure (bar) Constr. rmsd 2.99823e+02 4.87397e+01 1.95301e-04 DD step 18395999 load imb.: force 19.5% Step Time Lambda 18396000 367920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05378e+03 1.24983e+04 2.84493e+01 5.13188e+01 -9.11771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55291e+04 -1.54698e+04 -1.26544e+05 3.14537e+04 -9.50904e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 -3.49630e+01 1.88090e-04 DD step 18396499 load imb.: force 21.5% Step Time Lambda 18396500 367930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95641e+03 1.23456e+04 4.54205e+01 7.06521e+01 -9.07490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48019e+04 -1.53580e+04 -1.25491e+05 3.11025e+04 -9.43882e+04 Temperature Pressure (bar) Constr. rmsd 2.97511e+02 4.22709e+00 1.88534e-04 DD step 18396999 load imb.: force 19.2% Step Time Lambda 18397000 367940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07507e+03 1.19972e+04 3.60375e+01 6.30650e+01 -9.08138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42664e+04 -1.50107e+04 -1.24919e+05 3.12205e+04 -9.36990e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 -5.69574e+01 1.89306e-04 DD step 18397499 load imb.: force 18.4% Step Time Lambda 18397500 367950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26218e+03 1.24865e+04 2.73583e+01 6.56520e+01 -9.11634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54081e+04 -1.53611e+04 -1.26091e+05 3.15105e+04 -9.45805e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 9.96874e+01 2.06421e-04 DD step 18397999 load imb.: force 21.7% Step Time Lambda 18398000 367960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25389e+03 1.21651e+04 2.91656e+01 5.41145e+01 -9.08211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47076e+04 -1.53760e+04 -1.25402e+05 3.16189e+04 -9.37835e+04 Temperature Pressure (bar) Constr. rmsd 3.02450e+02 7.18291e+01 1.97345e-04 DD step 18398499 load imb.: force 19.1% Step Time Lambda 18398500 367970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10890e+03 1.21134e+04 2.78952e+01 6.63556e+01 -9.08317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46107e+04 -1.51978e+04 -1.25324e+05 3.16390e+04 -9.36846e+04 Temperature Pressure (bar) Constr. rmsd 3.02643e+02 -9.11588e+01 1.98193e-04 DD step 18398999 load imb.: force 19.4% Step Time Lambda 18399000 367980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02139e+03 1.20901e+04 3.88769e+01 3.60939e+01 -9.10670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46892e+04 -1.52878e+04 -1.25857e+05 3.07474e+04 -9.51100e+04 Temperature Pressure (bar) Constr. rmsd 2.94114e+02 8.09370e+00 1.90781e-04 DD step 18399499 load imb.: force 16.6% Step Time Lambda 18399500 367990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06799e+03 1.21272e+04 3.12634e+01 7.10150e+01 -9.09438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39293e+04 -1.51660e+04 -1.24742e+05 3.16590e+04 -9.30827e+04 Temperature Pressure (bar) Constr. rmsd 3.02834e+02 1.22207e+01 2.00304e-04 DD step 18399999 load imb.: force 20.1% Step Time Lambda 18400000 368000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83956e+03 1.20902e+04 3.64624e+01 4.95583e+01 -9.08498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42945e+04 -1.50695e+04 -1.25198e+05 3.14554e+04 -9.37427e+04 Temperature Pressure (bar) Constr. rmsd 3.00886e+02 1.09021e+01 1.94396e-04 DD step 18400499 load imb.: force 18.6% Step Time Lambda 18400500 368010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09670e+03 1.20574e+04 1.81520e+01 5.56327e+01 -9.07625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46823e+04 -1.53663e+04 -1.25583e+05 3.11575e+04 -9.44257e+04 Temperature Pressure (bar) Constr. rmsd 2.98036e+02 6.05963e+01 2.00902e-04 DD step 18400999 load imb.: force 18.6% Step Time Lambda 18401000 368020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09932e+03 1.23806e+04 4.21555e+01 5.00770e+01 -9.16936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49158e+04 -1.53963e+04 -1.26434e+05 3.15788e+04 -9.48548e+04 Temperature Pressure (bar) Constr. rmsd 3.02067e+02 9.31724e+00 1.98709e-04 DD step 18401499 load imb.: force 18.1% Step Time Lambda 18401500 368030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05583e+03 1.21981e+04 5.70212e+01 5.10287e+01 -9.11186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45944e+04 -1.52966e+04 -1.25648e+05 3.15196e+04 -9.41279e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 1.52209e+01 1.90871e-04 DD step 18401999 load imb.: force 17.2% Step Time Lambda 18402000 368040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11979e+03 1.22197e+04 1.74840e+01 5.20745e+01 -9.11000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45657e+04 -1.52368e+04 -1.25493e+05 3.12452e+04 -9.42483e+04 Temperature Pressure (bar) Constr. rmsd 2.98875e+02 5.62803e+01 2.07228e-04 DD step 18402499 load imb.: force 20.9% Step Time Lambda 18402500 368050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01055e+03 1.23383e+04 2.97138e+01 3.98409e+01 -9.05398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54157e+04 -1.54251e+04 -1.25962e+05 3.14592e+04 -9.45030e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 -3.88369e+01 1.85675e-04 DD step 18402999 load imb.: force 20.5% Step Time Lambda 18403000 368060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97241e+03 1.21704e+04 2.02227e+01 5.85429e+01 -9.08680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45540e+04 -1.51511e+04 -1.25352e+05 3.12817e+04 -9.40699e+04 Temperature Pressure (bar) Constr. rmsd 2.99225e+02 -7.87402e-01 1.96219e-04 DD step 18403499 load imb.: force 22.5% Step Time Lambda 18403500 368070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21786e+03 1.24331e+04 2.18241e+01 8.33009e+01 -9.04882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49051e+04 -1.53274e+04 -1.24965e+05 3.18982e+04 -9.30664e+04 Temperature Pressure (bar) Constr. rmsd 3.05122e+02 1.13959e+00 1.97895e-04 DD step 18403999 load imb.: force 19.0% Step Time Lambda 18404000 368080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06311e+03 1.20493e+04 3.41828e+01 4.91055e+01 -9.08172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40894e+04 -1.49934e+04 -1.24704e+05 3.14910e+04 -9.32133e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 3.14619e+01 1.99752e-04 DD step 18404499 load imb.: force 21.0% Step Time Lambda 18404500 368090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17717e+03 1.21586e+04 5.70921e+01 7.33539e+01 -9.08709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49207e+04 -1.52577e+04 -1.25583e+05 3.12117e+04 -9.43713e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 -1.62262e+00 1.93984e-04 DD step 18404999 load imb.: force 17.7% Step Time Lambda 18405000 368100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99940e+03 1.25063e+04 2.87258e+01 5.92915e+01 -9.09949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53984e+04 -1.54135e+04 -1.26213e+05 3.13746e+04 -9.48385e+04 Temperature Pressure (bar) Constr. rmsd 3.00113e+02 -6.48939e+01 1.96363e-04 DD step 18405499 load imb.: force 19.7% Step Time Lambda 18405500 368110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17752e+03 1.20786e+04 2.98269e+01 5.05542e+01 -9.15900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40444e+04 -1.51290e+04 -1.25427e+05 3.15462e+04 -9.38808e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 -6.19806e+01 1.98053e-04 DD step 18405999 load imb.: force 21.8% Step Time Lambda 18406000 368120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01808e+03 1.22950e+04 4.04483e+01 4.35558e+01 -9.12678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48693e+04 -1.52830e+04 -1.26023e+05 3.12636e+04 -9.47594e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 7.28990e+01 1.87520e-04 DD step 18406499 load imb.: force 19.7% Step Time Lambda 18406500 368130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18926e+03 1.21895e+04 4.01432e+01 7.01498e+01 -9.13350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43798e+04 -1.52158e+04 -1.25441e+05 3.12129e+04 -9.42286e+04 Temperature Pressure (bar) Constr. rmsd 2.98567e+02 -6.19463e+01 2.11051e-04 DD step 18406999 load imb.: force 19.2% Step Time Lambda 18407000 368140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01416e+03 1.22337e+04 3.53438e+01 6.81057e+01 -9.11157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42833e+04 -1.51747e+04 -1.25222e+05 3.11052e+04 -9.41172e+04 Temperature Pressure (bar) Constr. rmsd 2.97537e+02 -4.29229e+01 1.88979e-04 DD step 18407499 load imb.: force 19.9% Step Time Lambda 18407500 368150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13371e+03 1.21974e+04 5.15516e+01 6.78855e+01 -9.11228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50469e+04 -1.52769e+04 -1.25996e+05 3.13044e+04 -9.46917e+04 Temperature Pressure (bar) Constr. rmsd 2.99442e+02 9.76862e+00 1.99711e-04 DD step 18407999 load imb.: force 20.9% Step Time Lambda 18408000 368160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17912e+03 1.21148e+04 3.11553e+01 5.68712e+01 -9.16441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45886e+04 -1.52336e+04 -1.26084e+05 3.22476e+04 -9.38366e+04 Temperature Pressure (bar) Constr. rmsd 3.08464e+02 5.83175e+01 2.06492e-04 DD step 18408499 load imb.: force 20.0% Step Time Lambda 18408500 368170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99773e+03 1.21727e+04 3.49251e+01 9.16195e+01 -9.04927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51840e+04 -1.51648e+04 -1.25544e+05 3.15454e+04 -9.39991e+04 Temperature Pressure (bar) Constr. rmsd 3.01747e+02 2.28181e+01 1.95859e-04 DD step 18408999 load imb.: force 19.5% Step Time Lambda 18409000 368180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97694e+03 1.23442e+04 2.85889e+01 6.44948e+01 -9.10915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50538e+04 -1.54002e+04 -1.26131e+05 3.13098e+04 -9.48215e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 7.20762e+01 1.97963e-04 DD step 18409499 load imb.: force 20.5% Step Time Lambda 18409500 368190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08050e+03 1.23244e+04 1.89020e+01 6.17245e+01 -9.13937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48987e+04 -1.52851e+04 -1.26092e+05 3.12309e+04 -9.48610e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 3.62573e+00 2.10647e-04 DD step 18409999 load imb.: force 20.7% Step Time Lambda 18410000 368200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96441e+03 1.23544e+04 2.73964e+01 5.80532e+01 -9.13669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47403e+04 -1.52997e+04 -1.26003e+05 3.20566e+04 -9.39461e+04 Temperature Pressure (bar) Constr. rmsd 3.06637e+02 -8.90604e+01 2.07214e-04 DD step 18410499 load imb.: force 17.9% Step Time Lambda 18410500 368210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03540e+03 1.21348e+04 3.48244e+01 5.84317e+01 -9.11690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42237e+04 -1.50942e+04 -1.25223e+05 3.10927e+04 -9.41306e+04 Temperature Pressure (bar) Constr. rmsd 2.97416e+02 -1.11909e+02 1.88916e-04 DD step 18410999 load imb.: force 24.3% Step Time Lambda 18411000 368220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33027e+03 1.23289e+04 2.65633e+01 6.43952e+01 -9.10954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51478e+04 -1.54180e+04 -1.25911e+05 3.15663e+04 -9.43448e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 1.25332e+02 2.00011e-04 DD step 18411499 load imb.: force 19.3% Step Time Lambda 18411500 368230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11264e+03 1.23612e+04 3.04630e+01 5.05620e+01 -9.08944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47934e+04 -1.51918e+04 -1.25325e+05 3.12309e+04 -9.40939e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 -2.25022e+01 2.12542e-04 DD step 18411999 load imb.: force 17.1% Step Time Lambda 18412000 368240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02160e+03 1.25975e+04 3.39506e+01 5.48792e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51717e+04 -1.54407e+04 -1.25962e+05 3.19949e+04 -9.39669e+04 Temperature Pressure (bar) Constr. rmsd 3.06047e+02 4.07067e+01 1.89035e-04 DD step 18412499 load imb.: force 17.4% Step Time Lambda 18412500 368250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37365e+03 1.21672e+04 3.38397e+01 4.54882e+01 -9.14339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50308e+04 -1.53694e+04 -1.26214e+05 3.09607e+04 -9.52532e+04 Temperature Pressure (bar) Constr. rmsd 2.96155e+02 1.11299e+02 1.86530e-04 DD step 18412999 load imb.: force 22.3% Step Time Lambda 18413000 368260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12515e+03 1.22062e+04 4.02967e+01 7.21698e+01 -9.10963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48822e+04 -1.52493e+04 -1.25784e+05 3.11587e+04 -9.46253e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 -9.60147e+01 1.90267e-04 DD step 18413499 load imb.: force 18.9% Step Time Lambda 18413500 368270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95004e+03 1.22641e+04 4.56890e+01 6.97703e+01 -9.08675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44481e+04 -1.52822e+04 -1.25268e+05 3.09600e+04 -9.43082e+04 Temperature Pressure (bar) Constr. rmsd 2.96147e+02 -2.13065e+01 1.88884e-04 DD step 18413999 load imb.: force 22.2% Step Time Lambda 18414000 368280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17919e+03 1.22971e+04 4.16667e+01 5.08553e+01 -9.09108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44098e+04 -1.52326e+04 -1.24984e+05 3.14063e+04 -9.35782e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 -3.87476e+01 1.92896e-04 DD step 18414499 load imb.: force 22.2% Step Time Lambda 18414500 368290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84707e+03 1.20603e+04 3.31350e+01 4.75404e+01 -9.11597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47697e+04 -1.52359e+04 -1.26177e+05 3.13875e+04 -9.47898e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 3.95174e+01 1.93507e-04 DD step 18414999 load imb.: force 23.4% Step Time Lambda 18415000 368300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25479e+03 1.21438e+04 3.79911e+01 4.10486e+01 -9.10630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51325e+04 -1.53169e+04 -1.26035e+05 3.16289e+04 -9.44059e+04 Temperature Pressure (bar) Constr. rmsd 3.02546e+02 2.36058e+01 1.97299e-04 DD step 18415499 load imb.: force 21.9% Step Time Lambda 18415500 368310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09244e+03 1.23079e+04 2.82429e+01 5.79094e+01 -9.06657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46007e+04 -1.53384e+04 -1.25118e+05 3.11974e+04 -9.39210e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 -3.60840e+01 1.85890e-04 DD step 18415999 load imb.: force 19.1% Step Time Lambda 18416000 368320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88605e+03 1.22241e+04 4.00245e+01 5.94450e+01 -9.05904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49338e+04 -1.52479e+04 -1.25563e+05 3.11533e+04 -9.44092e+04 Temperature Pressure (bar) Constr. rmsd 2.97996e+02 -8.09397e+01 1.95219e-04 DD step 18416499 load imb.: force 19.6% Step Time Lambda 18416500 368330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98350e+03 1.21660e+04 4.39570e+01 8.54840e+01 -9.11103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46273e+04 -1.51225e+04 -1.25581e+05 3.15871e+04 -9.39940e+04 Temperature Pressure (bar) Constr. rmsd 3.02146e+02 1.29337e+01 1.95045e-04 DD step 18416999 load imb.: force 17.7% Step Time Lambda 18417000 368340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06651e+03 1.22733e+04 3.68111e+01 6.70982e+01 -9.15417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47400e+04 -1.52160e+04 -1.26054e+05 3.14003e+04 -9.46536e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 7.57410e+00 2.02220e-04 DD step 18417499 load imb.: force 22.7% Step Time Lambda 18417500 368350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02782e+03 1.22238e+04 3.86670e+01 8.04302e+01 -9.08440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50012e+04 -1.53302e+04 -1.25805e+05 3.11685e+04 -9.46360e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 -9.43720e+01 1.85919e-04 DD step 18417999 load imb.: force 17.3% Step Time Lambda 18418000 368360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02019e+03 1.22428e+04 4.35340e+01 7.91181e+01 -9.11251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46359e+04 -1.53349e+04 -1.25710e+05 3.14484e+04 -9.42619e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 -2.86931e+01 2.04396e-04 DD step 18418499 load imb.: force 20.5% Step Time Lambda 18418500 368370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27696e+03 1.22751e+04 3.71735e+01 6.40105e+01 -9.13235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49283e+04 -1.53000e+04 -1.25899e+05 3.16998e+04 -9.41988e+04 Temperature Pressure (bar) Constr. rmsd 3.03224e+02 -5.47714e+00 1.97212e-04 DD step 18418999 load imb.: force 19.1% Step Time Lambda 18419000 368380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91038e+03 1.23896e+04 3.25966e+01 7.98687e+01 -9.08618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46046e+04 -1.53090e+04 -1.25363e+05 3.13064e+04 -9.40566e+04 Temperature Pressure (bar) Constr. rmsd 2.99461e+02 -2.97033e+01 1.95199e-04 DD step 18419499 load imb.: force 21.5% Step Time Lambda 18419500 368390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10988e+03 1.24796e+04 4.47871e+01 6.68610e+01 -9.07891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52558e+04 -1.55839e+04 -1.25928e+05 3.16454e+04 -9.42823e+04 Temperature Pressure (bar) Constr. rmsd 3.02704e+02 4.89867e+01 1.87308e-04 DD step 18419999 load imb.: force 18.8% Step Time Lambda 18420000 368400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00348e+03 1.24960e+04 2.54457e+01 5.66440e+01 -9.06650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53987e+04 -1.53439e+04 -1.25826e+05 3.11585e+04 -9.46675e+04 Temperature Pressure (bar) Constr. rmsd 2.98047e+02 2.55640e+00 1.99053e-04 DD step 18420499 load imb.: force 19.6% Step Time Lambda 18420500 368410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92452e+03 1.18705e+04 2.87822e+01 5.18101e+01 -9.12926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41368e+04 -1.50518e+04 -1.25606e+05 3.08856e+04 -9.47200e+04 Temperature Pressure (bar) Constr. rmsd 2.95436e+02 -3.24304e+01 1.87039e-04 DD step 18420999 load imb.: force 19.1% Step Time Lambda 18421000 368420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14892e+03 1.21574e+04 3.42133e+01 4.18524e+01 -9.09966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51273e+04 -1.51844e+04 -1.25926e+05 3.12836e+04 -9.46423e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 8.53677e+01 2.04950e-04 DD step 18421499 load imb.: force 21.8% Step Time Lambda 18421500 368430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09626e+03 1.22685e+04 2.65702e+01 5.06524e+01 -9.15720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40649e+04 -1.51358e+04 -1.25331e+05 3.08209e+04 -9.45098e+04 Temperature Pressure (bar) Constr. rmsd 2.94817e+02 -9.52129e+01 1.95154e-04 DD step 18421999 load imb.: force 19.6% Step Time Lambda 18422000 368440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17730e+03 1.22991e+04 2.82483e+01 6.84474e+01 -9.10690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44826e+04 -1.54286e+04 -1.25407e+05 3.14339e+04 -9.39732e+04 Temperature Pressure (bar) Constr. rmsd 3.00680e+02 1.45415e+01 1.87752e-04 DD step 18422499 load imb.: force 17.6% Step Time Lambda 18422500 368450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95876e+03 1.25220e+04 1.51644e+01 6.13241e+01 -9.18436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52052e+04 -1.53214e+04 -1.26813e+05 3.13949e+04 -9.54180e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 -9.59846e+01 2.01505e-04 DD step 18422999 load imb.: force 21.8% Step Time Lambda 18423000 368460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14331e+03 1.23049e+04 2.73589e+01 5.01601e+01 -9.14878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49491e+04 -1.53546e+04 -1.26266e+05 3.18179e+04 -9.44478e+04 Temperature Pressure (bar) Constr. rmsd 3.04354e+02 -3.83663e+01 2.12152e-04 DD step 18423499 load imb.: force 18.8% Step Time Lambda 18423500 368470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18819e+03 1.22215e+04 5.09075e+01 5.17059e+01 -9.09163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47343e+04 -1.53141e+04 -1.25452e+05 3.14978e+04 -9.39546e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 -4.05539e+01 1.95649e-04 DD step 18423999 load imb.: force 19.6% Step Time Lambda 18424000 368480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08592e+03 1.21174e+04 3.54195e+01 6.73910e+01 -9.13362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48633e+04 -1.52250e+04 -1.26118e+05 3.14371e+04 -9.46814e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 6.30046e+01 1.90797e-04 DD step 18424499 load imb.: force 19.1% Step Time Lambda 18424500 368490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27436e+03 1.21337e+04 2.71010e+01 6.27937e+01 -9.15030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44626e+04 -1.52412e+04 -1.25709e+05 3.17835e+04 -9.39253e+04 Temperature Pressure (bar) Constr. rmsd 3.04025e+02 -6.48437e+01 1.99561e-04 DD step 18424999 load imb.: force 19.8% Step Time Lambda 18425000 368500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01789e+03 1.23668e+04 3.21793e+01 6.50272e+01 -9.08382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47481e+04 -1.53594e+04 -1.25464e+05 3.15225e+04 -9.39412e+04 Temperature Pressure (bar) Constr. rmsd 3.01528e+02 -9.64751e+00 2.01486e-04 DD step 18425499 load imb.: force 24.7% Step Time Lambda 18425500 368510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12392e+03 1.22502e+04 2.02232e+01 6.57433e+01 -9.12024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48809e+04 -1.51961e+04 -1.25819e+05 3.16033e+04 -9.42161e+04 Temperature Pressure (bar) Constr. rmsd 3.02301e+02 -1.65387e+01 1.93368e-04 DD step 18425999 load imb.: force 17.1% Step Time Lambda 18426000 368520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04890e+03 1.22857e+04 2.10616e+01 5.73658e+01 -9.09621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45408e+04 -1.51531e+04 -1.25243e+05 3.05864e+04 -9.46566e+04 Temperature Pressure (bar) Constr. rmsd 2.92574e+02 -3.31300e+01 1.82399e-04 DD step 18426499 load imb.: force 18.4% Step Time Lambda 18426500 368530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27402e+03 1.23834e+04 3.41605e+01 5.68534e+01 -9.11006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53971e+04 -1.55424e+04 -1.26292e+05 3.09324e+04 -9.53592e+04 Temperature Pressure (bar) Constr. rmsd 2.95883e+02 1.86169e+01 1.89878e-04 DD step 18426999 load imb.: force 19.0% Step Time Lambda 18427000 368540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95715e+03 1.24228e+04 2.03535e+01 7.16508e+01 -9.11644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53950e+04 -1.53404e+04 -1.26428e+05 3.10903e+04 -9.53375e+04 Temperature Pressure (bar) Constr. rmsd 2.97394e+02 -1.73438e+01 1.88620e-04 DD step 18427499 load imb.: force 24.5% Step Time Lambda 18427500 368550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93210e+03 1.23801e+04 2.86870e+01 7.94975e+01 -9.05913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49564e+04 -1.52329e+04 -1.25360e+05 3.11868e+04 -9.41735e+04 Temperature Pressure (bar) Constr. rmsd 2.98317e+02 -1.39823e+01 2.04494e-04 DD step 18427999 load imb.: force 18.3% Step Time Lambda 18428000 368560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02245e+03 1.23105e+04 4.19784e+01 5.79550e+01 -9.14484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46149e+04 -1.52890e+04 -1.25919e+05 3.14681e+04 -9.44513e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 7.01126e+01 2.01898e-04 DD step 18428499 load imb.: force 23.2% Step Time Lambda 18428500 368570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99958e+03 1.20990e+04 3.28967e+01 5.97005e+01 -9.13514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43382e+04 -1.51547e+04 -1.25653e+05 3.13999e+04 -9.42533e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 3.60245e+01 1.94998e-04 DD step 18428999 load imb.: force 16.2% Step Time Lambda 18429000 368580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19201e+03 1.22753e+04 3.16725e+01 6.69707e+01 -9.11278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47439e+04 -1.53453e+04 -1.25651e+05 3.11724e+04 -9.44786e+04 Temperature Pressure (bar) Constr. rmsd 2.98179e+02 -3.18166e+01 1.96469e-04 DD step 18429499 load imb.: force 20.4% Step Time Lambda 18429500 368590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09689e+03 1.24602e+04 3.05781e+01 6.03528e+01 -9.10787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51100e+04 -1.55195e+04 -1.26060e+05 3.09510e+04 -9.51092e+04 Temperature Pressure (bar) Constr. rmsd 2.96062e+02 -5.50218e+01 1.87352e-04 DD step 18429999 load imb.: force 20.0% Step Time Lambda 18430000 368600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05351e+03 1.23307e+04 4.50738e+01 5.85784e+01 -9.13975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49020e+04 -1.53363e+04 -1.26148e+05 3.16308e+04 -9.45171e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 9.84884e+01 1.98515e-04 DD step 18430499 load imb.: force 19.2% Step Time Lambda 18430500 368610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98983e+03 1.21611e+04 3.30575e+01 7.46097e+01 -9.14434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46269e+04 -1.52164e+04 -1.26028e+05 3.10810e+04 -9.49471e+04 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 3.85137e+00 1.93903e-04 DD step 18430999 load imb.: force 18.4% Step Time Lambda 18431000 368620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18538e+03 1.22564e+04 2.63194e+01 4.82116e+01 -9.09338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44313e+04 -1.52220e+04 -1.25071e+05 3.11006e+04 -9.39701e+04 Temperature Pressure (bar) Constr. rmsd 2.97493e+02 -6.38410e+01 2.03231e-04 DD step 18431499 load imb.: force 19.1% Step Time Lambda 18431500 368630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21949e+03 1.24969e+04 2.98327e+01 7.45132e+01 -9.14108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51550e+04 -1.53816e+04 -1.26127e+05 3.15451e+04 -9.45814e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 4.45709e+01 1.98534e-04 DD step 18431999 load imb.: force 20.7% Step Time Lambda 18432000 368640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93179e+03 1.23533e+04 2.52201e+01 6.25411e+01 -9.03522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.53989e+04 -1.25191e+05 3.13835e+04 -9.38078e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 -4.14240e+01 1.94281e-04 DD step 18432499 load imb.: force 26.7% Step Time Lambda 18432500 368650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18234e+03 1.22679e+04 2.57986e+01 5.78723e+01 -9.09593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46841e+04 -1.52738e+04 -1.25383e+05 3.15293e+04 -9.38540e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 1.03778e+01 1.94003e-04 DD step 18432999 load imb.: force 20.8% Step Time Lambda 18433000 368660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22060e+03 1.20913e+04 4.70372e+01 5.54782e+01 -9.11247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41371e+04 -1.52046e+04 -1.25052e+05 3.13382e+04 -9.37138e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 2.85842e+01 1.95323e-04 DD step 18433499 load imb.: force 18.2% Step Time Lambda 18433500 368670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15544e+03 1.20437e+04 3.51041e+01 6.38536e+01 -9.10505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43942e+04 -1.51870e+04 -1.25334e+05 3.11957e+04 -9.41380e+04 Temperature Pressure (bar) Constr. rmsd 2.98403e+02 2.55514e+01 1.87619e-04 DD step 18433999 load imb.: force 17.8% Step Time Lambda 18434000 368680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14922e+03 1.22697e+04 2.10926e+01 7.46561e+01 -9.10473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48658e+04 -1.53345e+04 -1.25733e+05 3.13658e+04 -9.43670e+04 Temperature Pressure (bar) Constr. rmsd 3.00029e+02 1.25245e+02 1.91046e-04 DD step 18434499 load imb.: force 18.2% Step Time Lambda 18434500 368690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96907e+03 1.22048e+04 4.16278e+01 5.34142e+01 -9.11588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49053e+04 -1.51476e+04 -1.25943e+05 3.13402e+04 -9.46025e+04 Temperature Pressure (bar) Constr. rmsd 2.99784e+02 4.60282e+01 1.92876e-04 DD step 18434999 load imb.: force 17.6% Step Time Lambda 18435000 368700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01451e+03 1.24556e+04 4.11995e+01 7.00178e+01 -9.12347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56406e+04 -1.53298e+04 -1.26624e+05 3.09103e+04 -9.57133e+04 Temperature Pressure (bar) Constr. rmsd 2.95672e+02 -2.34099e+01 1.90838e-04 DD step 18435499 load imb.: force 17.5% Step Time Lambda 18435500 368710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04450e+03 1.21505e+04 3.01126e+01 7.59786e+01 -9.15216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44991e+04 -1.52038e+04 -1.25923e+05 3.11555e+04 -9.47680e+04 Temperature Pressure (bar) Constr. rmsd 2.98018e+02 -1.15246e+02 1.88353e-04 DD step 18435999 load imb.: force 19.9% Step Time Lambda 18436000 368720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91197e+03 1.23234e+04 2.35093e+01 8.83046e+01 -9.09372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46493e+04 -1.52313e+04 -1.25471e+05 3.09858e+04 -9.44848e+04 Temperature Pressure (bar) Constr. rmsd 2.96394e+02 -5.61922e+01 1.98547e-04 DD step 18436499 load imb.: force 17.9% Step Time Lambda 18436500 368730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03150e+03 1.21235e+04 3.88305e+01 5.84939e+01 -9.14016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45425e+04 -1.51637e+04 -1.25856e+05 3.11345e+04 -9.47210e+04 Temperature Pressure (bar) Constr. rmsd 2.97817e+02 4.87290e+01 1.98533e-04 DD step 18436999 load imb.: force 17.6% Step Time Lambda 18437000 368740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21376e+03 1.21374e+04 4.07963e+01 5.15608e+01 -9.11831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41501e+04 -1.51657e+04 -1.25055e+05 3.16530e+04 -9.34024e+04 Temperature Pressure (bar) Constr. rmsd 3.02776e+02 -5.08895e-01 1.87159e-04 DD step 18437499 load imb.: force 21.9% Step Time Lambda 18437500 368750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18115e+03 1.21356e+04 3.98831e+01 8.05180e+01 -9.16163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42728e+04 -1.51494e+04 -1.25601e+05 3.12086e+04 -9.43927e+04 Temperature Pressure (bar) Constr. rmsd 2.98526e+02 2.52688e+01 1.98456e-04 DD step 18437999 load imb.: force 22.1% Step Time Lambda 18438000 368760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26889e+03 1.21735e+04 2.63793e+01 6.56249e+01 -9.21157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47598e+04 -1.51885e+04 -1.26530e+05 3.14131e+04 -9.51165e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 6.06007e+01 1.91801e-04 DD step 18438499 load imb.: force 20.6% Step Time Lambda 18438500 368770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84429e+03 1.24471e+04 3.41036e+01 5.17068e+01 -9.10417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49174e+04 -1.52052e+04 -1.25787e+05 3.08155e+04 -9.49717e+04 Temperature Pressure (bar) Constr. rmsd 2.94765e+02 -1.70997e+01 1.89916e-04 DD step 18438999 load imb.: force 22.3% Step Time Lambda 18439000 368780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87180e+03 1.23118e+04 3.03617e+01 7.23867e+01 -9.09431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50503e+04 -1.51397e+04 -1.25847e+05 3.15451e+04 -9.43017e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 -9.04991e+00 2.02428e-04 DD step 18439499 load imb.: force 20.8% Step Time Lambda 18439500 368790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86116e+03 1.21726e+04 2.00754e+01 7.01149e+01 -9.12449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50572e+04 -1.52123e+04 -1.26390e+05 3.12811e+04 -9.51094e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 -3.60522e+01 1.77841e-04 DD step 18439999 load imb.: force 22.3% Step Time Lambda 18440000 368800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24517e+03 1.23667e+04 2.38609e+01 5.76119e+01 -9.15178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47912e+04 -1.53657e+04 -1.25981e+05 3.16086e+04 -9.43728e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 -4.85848e+01 2.02983e-04 DD step 18440499 load imb.: force 16.9% Step Time Lambda 18440500 368810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19122e+03 1.24763e+04 3.20439e+01 4.95005e+01 -9.09902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54158e+04 -1.53057e+04 -1.25963e+05 3.12787e+04 -9.46840e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 -9.36036e+00 2.05912e-04 DD step 18440999 load imb.: force 20.5% Step Time Lambda 18441000 368820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93282e+03 1.23425e+04 2.71366e+01 6.03659e+01 -9.16827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43967e+04 -1.52332e+04 -1.25950e+05 3.18432e+04 -9.41065e+04 Temperature Pressure (bar) Constr. rmsd 3.04596e+02 6.23008e+00 2.07809e-04 DD step 18441499 load imb.: force 20.8% Step Time Lambda 18441500 368830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22857e+03 1.21043e+04 3.03451e+01 5.06126e+01 -9.11280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46826e+04 -1.52322e+04 -1.25629e+05 3.13640e+04 -9.42649e+04 Temperature Pressure (bar) Constr. rmsd 3.00012e+02 5.74148e+01 1.97099e-04 DD step 18441999 load imb.: force 18.1% Step Time Lambda 18442000 368840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05544e+03 1.22972e+04 4.39463e+01 6.47985e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50014e+04 -1.52657e+04 -1.25911e+05 3.11986e+04 -9.47124e+04 Temperature Pressure (bar) Constr. rmsd 2.98429e+02 5.74914e+01 1.91138e-04 DD step 18442499 load imb.: force 21.4% Step Time Lambda 18442500 368850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98946e+03 1.24290e+04 3.03675e+01 4.74990e+01 -9.11350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52150e+04 -1.53605e+04 -1.26214e+05 3.11131e+04 -9.51011e+04 Temperature Pressure (bar) Constr. rmsd 2.97612e+02 -1.10562e+02 1.90413e-04 DD step 18442999 load imb.: force 20.2% Step Time Lambda 18443000 368860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14403e+03 1.22367e+04 3.10407e+01 6.49704e+01 -9.12374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46127e+04 -1.52455e+04 -1.25619e+05 3.15718e+04 -9.40471e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 -8.71717e+01 1.96846e-04 DD step 18443499 load imb.: force 18.5% Step Time Lambda 18443500 368870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13831e+03 1.23315e+04 2.47554e+01 7.99819e+01 -9.11198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50002e+04 -1.52869e+04 -1.25832e+05 3.13864e+04 -9.44459e+04 Temperature Pressure (bar) Constr. rmsd 3.00227e+02 -2.05838e+00 2.10091e-04 DD step 18443999 load imb.: force 17.6% Step Time Lambda 18444000 368880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34281e+03 1.23873e+04 1.91905e+01 7.20420e+01 -9.12127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48346e+04 -1.53974e+04 -1.25623e+05 3.14933e+04 -9.41301e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 -1.83773e+00 1.97129e-04 DD step 18444499 load imb.: force 19.4% Step Time Lambda 18444500 368890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21659e+03 1.21476e+04 3.71641e+01 8.27726e+01 -9.07407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47085e+04 -1.53145e+04 -1.25280e+05 3.10352e+04 -9.42444e+04 Temperature Pressure (bar) Constr. rmsd 2.96867e+02 -6.45233e+01 1.78809e-04 DD step 18444999 load imb.: force 22.4% Step Time Lambda 18445000 368900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14388e+03 1.21241e+04 3.92728e+01 6.75374e+01 -9.11101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48058e+04 -1.52418e+04 -1.25783e+05 3.13430e+04 -9.44400e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 5.23574e+01 1.98732e-04 DD step 18445499 load imb.: force 20.7% Step Time Lambda 18445500 368910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21129e+03 1.19908e+04 3.11194e+01 7.59679e+01 -9.10617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33072e+04 -1.51805e+04 -1.24240e+05 3.11318e+04 -9.31083e+04 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 5.87102e+01 1.83424e-04 DD step 18445999 load imb.: force 19.3% Step Time Lambda 18446000 368920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86215e+03 1.21377e+04 2.52424e+01 6.46902e+01 -9.10937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40622e+04 -1.50496e+04 -1.25116e+05 3.18656e+04 -9.32501e+04 Temperature Pressure (bar) Constr. rmsd 3.04810e+02 -1.10034e+02 1.99122e-04 DD step 18446499 load imb.: force 18.8% Step Time Lambda 18446500 368930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12914e+03 1.19295e+04 2.76528e+01 4.72538e+01 -9.13834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42610e+04 -1.50761e+04 -1.25587e+05 3.15123e+04 -9.40745e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 -5.97975e+01 1.85248e-04 DD step 18446999 load imb.: force 21.5% Step Time Lambda 18447000 368940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99265e+03 1.22523e+04 4.17489e+01 6.62078e+01 -9.07915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46412e+04 -1.52364e+04 -1.25316e+05 3.17219e+04 -9.35942e+04 Temperature Pressure (bar) Constr. rmsd 3.03435e+02 6.40502e+01 2.01996e-04 DD step 18447499 load imb.: force 20.9% Step Time Lambda 18447500 368950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11455e+03 1.20998e+04 3.96927e+01 7.33018e+01 -9.07053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47119e+04 -1.51781e+04 -1.25268e+05 3.14508e+04 -9.38170e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 -2.78872e+01 1.94811e-04 DD step 18447999 load imb.: force 21.4% Step Time Lambda 18448000 368960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96717e+03 1.23393e+04 1.71315e+01 4.97307e+01 -9.11379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48149e+04 -1.52208e+04 -1.25800e+05 3.12327e+04 -9.45676e+04 Temperature Pressure (bar) Constr. rmsd 2.98756e+02 -3.22645e+01 1.93949e-04 DD step 18448499 load imb.: force 23.2% Step Time Lambda 18448500 368970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97803e+03 1.23196e+04 3.27962e+01 5.30594e+01 -9.08723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44342e+04 -1.52357e+04 -1.25159e+05 3.14096e+04 -9.37492e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 -8.74139e+01 1.94319e-04 DD step 18448999 load imb.: force 24.7% Step Time Lambda 18449000 368980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96136e+03 1.25068e+04 3.02207e+01 5.08226e+01 -9.10045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51492e+04 -1.52755e+04 -1.25880e+05 3.16532e+04 -9.42269e+04 Temperature Pressure (bar) Constr. rmsd 3.02778e+02 -5.67750e+01 1.98657e-04 DD step 18449499 load imb.: force 21.9% Step Time Lambda 18449500 368990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18399e+03 1.21240e+04 2.96572e+01 6.59997e+01 -9.13408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45147e+04 -1.51637e+04 -1.25616e+05 3.15002e+04 -9.41154e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 3.20216e+01 2.11597e-04 DD step 18449999 load imb.: force 20.7% Step Time Lambda 18450000 369000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14450e+03 1.22890e+04 5.47826e+01 5.18370e+01 -9.11906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41579e+04 -1.52329e+04 -1.25041e+05 3.08957e+04 -9.41454e+04 Temperature Pressure (bar) Constr. rmsd 2.95533e+02 2.22410e+01 1.90862e-04 DD step 18450499 load imb.: force 18.4% Step Time Lambda 18450500 369010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11054e+03 1.22636e+04 3.26875e+01 6.04411e+01 -9.10372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48673e+04 -1.53881e+04 -1.25825e+05 3.10117e+04 -9.48136e+04 Temperature Pressure (bar) Constr. rmsd 2.96642e+02 -7.60329e+01 1.89399e-04 DD step 18450999 load imb.: force 19.5% Step Time Lambda 18451000 369020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36829e+03 1.23351e+04 2.91200e+01 5.29931e+01 -9.08834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53781e+04 -1.53347e+04 -1.25811e+05 3.15129e+04 -9.42978e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 2.04573e+01 2.03387e-04 DD step 18451499 load imb.: force 19.0% Step Time Lambda 18451500 369030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15188e+03 1.23467e+04 3.70675e+01 5.93684e+01 -9.05433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53935e+04 -1.52711e+04 -1.25613e+05 3.17036e+04 -9.39094e+04 Temperature Pressure (bar) Constr. rmsd 3.03260e+02 6.51079e+01 1.99031e-04 DD step 18451999 load imb.: force 20.2% Step Time Lambda 18452000 369040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01267e+03 1.24216e+04 1.64806e+01 6.26767e+01 -9.11999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52409e+04 -1.53484e+04 -1.26276e+05 3.14912e+04 -9.47845e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 -5.18816e+00 1.89091e-04 DD step 18452499 load imb.: force 20.1% Step Time Lambda 18452500 369050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14825e+03 1.21885e+04 5.36073e+01 7.09739e+01 -9.09214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47646e+04 -1.51600e+04 -1.25385e+05 3.16421e+04 -9.37426e+04 Temperature Pressure (bar) Constr. rmsd 3.02672e+02 -4.23623e+01 1.92708e-04 DD step 18452999 load imb.: force 21.9% Step Time Lambda 18453000 369060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14273e+03 1.24377e+04 2.70070e+01 4.74521e+01 -9.13806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49993e+04 -1.53568e+04 -1.26082e+05 3.13727e+04 -9.47090e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 -1.33510e+01 1.97940e-04 DD step 18453499 load imb.: force 22.0% Step Time Lambda 18453500 369070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96757e+03 1.24162e+04 3.30334e+01 9.30732e+01 -9.10602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46206e+04 -1.51704e+04 -1.25341e+05 3.15919e+04 -9.37495e+04 Temperature Pressure (bar) Constr. rmsd 3.02192e+02 -3.26731e+01 1.92410e-04 DD step 18453999 load imb.: force 21.0% Step Time Lambda 18454000 369080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14375e+03 1.21989e+04 2.78095e+01 5.72010e+01 -9.03564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49164e+04 -1.52854e+04 -1.25131e+05 3.14320e+04 -9.36985e+04 Temperature Pressure (bar) Constr. rmsd 3.00663e+02 3.17552e+01 2.00516e-04 DD step 18454499 load imb.: force 20.7% Step Time Lambda 18454500 369090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19917e+03 1.22600e+04 4.66394e+01 8.28669e+01 -9.13145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51717e+04 -1.51687e+04 -1.26066e+05 3.18450e+04 -9.42212e+04 Temperature Pressure (bar) Constr. rmsd 3.04613e+02 7.12452e+01 2.07941e-04 DD step 18454999 load imb.: force 18.1% Step Time Lambda 18455000 369100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09761e+03 1.20924e+04 4.88761e+01 5.13799e+01 -9.12849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40731e+04 -1.52681e+04 -1.25336e+05 3.14682e+04 -9.38676e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 -5.00584e+01 1.99991e-04 DD step 18455499 load imb.: force 22.8% Step Time Lambda 18455500 369110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99276e+03 1.21880e+04 4.89512e+01 4.79740e+01 -9.10557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46753e+04 -1.50889e+04 -1.25542e+05 3.19467e+04 -9.35954e+04 Temperature Pressure (bar) Constr. rmsd 3.05586e+02 -3.68934e+01 1.81469e-04 DD step 18455999 load imb.: force 19.8% Step Time Lambda 18456000 369120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93325e+03 1.22353e+04 2.90930e+01 7.13896e+01 -9.08317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44560e+04 -1.50451e+04 -1.25064e+05 3.17151e+04 -9.33488e+04 Temperature Pressure (bar) Constr. rmsd 3.03370e+02 -5.08864e+01 2.04706e-04 DD step 18456499 load imb.: force 22.4% Step Time Lambda 18456500 369130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97465e+03 1.23374e+04 3.39665e+01 5.93717e+01 -9.12362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52485e+04 -1.52029e+04 -1.26282e+05 3.15996e+04 -9.46826e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 7.98496e+01 1.99810e-04 DD step 18456999 load imb.: force 20.3% Step Time Lambda 18457000 369140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02775e+03 1.23020e+04 3.81618e+01 6.73199e+01 -9.13357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46306e+04 -1.52372e+04 -1.25768e+05 3.15291e+04 -9.42392e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 6.33698e+01 1.89081e-04 DD step 18457499 load imb.: force 20.8% Step Time Lambda 18457500 369150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99003e+03 1.20807e+04 2.98022e+01 6.71154e+01 -9.07687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45994e+04 -1.51259e+04 -1.25326e+05 3.14718e+04 -9.38546e+04 Temperature Pressure (bar) Constr. rmsd 3.01043e+02 -5.03653e+01 2.02545e-04 DD step 18457999 load imb.: force 23.9% Step Time Lambda 18458000 369160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04353e+03 1.21235e+04 2.87571e+01 5.40020e+01 -9.11400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49967e+04 -1.52513e+04 -1.26138e+05 3.17260e+04 -9.44123e+04 Temperature Pressure (bar) Constr. rmsd 3.03475e+02 6.70189e+01 1.95969e-04 DD step 18458499 load imb.: force 26.9% Step Time Lambda 18458500 369170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13710e+03 1.20027e+04 3.72714e+01 5.61429e+01 -9.13035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41821e+04 -1.51664e+04 -1.25419e+05 3.16010e+04 -9.38177e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 6.47312e+00 2.01081e-04 DD step 18458999 load imb.: force 23.1% Step Time Lambda 18459000 369180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11392e+03 1.22026e+04 3.33676e+01 6.49523e+01 -9.11493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47723e+04 -1.53879e+04 -1.25895e+05 3.11446e+04 -9.47501e+04 Temperature Pressure (bar) Constr. rmsd 2.97914e+02 -6.29420e+01 1.96642e-04 DD step 18459499 load imb.: force 20.0% Step Time Lambda 18459500 369190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06207e+03 1.25895e+04 4.16096e+01 6.38208e+01 -9.14743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53677e+04 -1.54664e+04 -1.26551e+05 3.16758e+04 -9.48756e+04 Temperature Pressure (bar) Constr. rmsd 3.02994e+02 -5.47955e+01 1.97137e-04 DD step 18459999 load imb.: force 19.2% Step Time Lambda 18460000 369200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00966e+03 1.21220e+04 4.70528e+01 6.42126e+01 -9.14061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43830e+04 -1.50172e+04 -1.25563e+05 3.15283e+04 -9.40350e+04 Temperature Pressure (bar) Constr. rmsd 3.01583e+02 -7.21320e+01 1.92789e-04 DD step 18460499 load imb.: force 20.6% Step Time Lambda 18460500 369210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08392e+03 1.21620e+04 3.46165e+01 5.06246e+01 -9.11676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47074e+04 -1.50372e+04 -1.25581e+05 3.12805e+04 -9.43005e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 -3.23947e+01 1.85337e-04 DD step 18460999 load imb.: force 16.2% Step Time Lambda 18461000 369220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13938e+03 1.20713e+04 2.39089e+01 6.69624e+01 -9.08774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47059e+04 -1.52598e+04 -1.25542e+05 3.12864e+04 -9.42552e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 7.58643e+01 2.01691e-04 DD step 18461499 load imb.: force 19.6% Step Time Lambda 18461500 369230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13494e+03 1.22819e+04 4.38405e+01 7.16016e+01 -9.16252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50408e+04 -1.52932e+04 -1.26427e+05 3.12172e+04 -9.52097e+04 Temperature Pressure (bar) Constr. rmsd 2.98608e+02 -3.89871e+01 1.94184e-04 DD step 18461999 load imb.: force 17.1% Step Time Lambda 18462000 369240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09596e+03 1.23273e+04 2.68034e+01 1.04146e+02 -9.14321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48714e+04 -1.52703e+04 -1.26020e+05 3.14012e+04 -9.46185e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 -3.79106e+01 1.93972e-04 DD step 18462499 load imb.: force 25.5% Step Time Lambda 18462500 369250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96894e+03 1.25584e+04 2.59517e+01 4.74229e+01 -9.13831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54660e+04 -1.53716e+04 -1.26620e+05 3.12444e+04 -9.53756e+04 Temperature Pressure (bar) Constr. rmsd 2.98868e+02 -6.76429e+01 1.92381e-04 DD step 18462999 load imb.: force 18.9% Step Time Lambda 18463000 369260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90162e+03 1.23551e+04 3.11440e+01 6.03818e+01 -9.14647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53827e+04 -1.53065e+04 -1.26806e+05 3.14365e+04 -9.53692e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 -5.84494e+01 1.97909e-04 DD step 18463499 load imb.: force 17.1% Step Time Lambda 18463500 369270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18797e+03 1.23389e+04 2.95786e+01 5.64125e+01 -9.13738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45168e+04 -1.53762e+04 -1.25654e+05 3.13423e+04 -9.43117e+04 Temperature Pressure (bar) Constr. rmsd 2.99804e+02 -4.10221e+01 1.93328e-04 DD step 18463999 load imb.: force 19.2% Step Time Lambda 18464000 369280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18150e+03 1.22663e+04 2.26377e+01 6.08165e+01 -9.13965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.52296e+04 -1.25874e+05 3.17125e+04 -9.41619e+04 Temperature Pressure (bar) Constr. rmsd 3.03345e+02 6.55492e+01 1.94278e-04 DD step 18464499 load imb.: force 21.5% Step Time Lambda 18464500 369290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97774e+03 1.21965e+04 3.99492e+01 5.28780e+01 -9.12480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42798e+04 -1.52039e+04 -1.25465e+05 3.18639e+04 -9.36007e+04 Temperature Pressure (bar) Constr. rmsd 3.04793e+02 -5.18692e+01 1.97010e-04 DD step 18464999 load imb.: force 23.8% Step Time Lambda 18465000 369300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07694e+03 1.22037e+04 3.76740e+01 5.71694e+01 -9.20678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42686e+04 -1.51160e+04 -1.26077e+05 3.10859e+04 -9.49911e+04 Temperature Pressure (bar) Constr. rmsd 2.97351e+02 4.19210e+01 1.92315e-04 DD step 18465499 load imb.: force 18.1% Step Time Lambda 18465500 369310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01065e+03 1.23054e+04 3.01523e+01 7.57915e+01 -9.12412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51160e+04 -1.52776e+04 -1.26213e+05 3.12265e+04 -9.49864e+04 Temperature Pressure (bar) Constr. rmsd 2.98696e+02 2.27040e+01 2.01729e-04 DD step 18465999 load imb.: force 17.7% Step Time Lambda 18466000 369320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16920e+03 1.23143e+04 4.96700e+01 7.06056e+01 -9.10160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47218e+04 -1.51926e+04 -1.25327e+05 3.08906e+04 -9.44360e+04 Temperature Pressure (bar) Constr. rmsd 2.95484e+02 -6.01411e+01 1.91481e-04 DD step 18466499 load imb.: force 17.1% Step Time Lambda 18466500 369330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87068e+03 1.21344e+04 3.16853e+01 4.76513e+01 -9.12376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46828e+04 -1.50260e+04 -1.25862e+05 3.12503e+04 -9.46116e+04 Temperature Pressure (bar) Constr. rmsd 2.98925e+02 -3.19676e+01 1.93558e-04 DD step 18466999 load imb.: force 19.9% Step Time Lambda 18467000 369340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12687e+03 1.22895e+04 2.71672e+01 5.18408e+01 -9.13688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46345e+04 -1.52365e+04 -1.25744e+05 3.12396e+04 -9.45049e+04 Temperature Pressure (bar) Constr. rmsd 2.98822e+02 6.10314e+01 1.88620e-04 DD step 18467499 load imb.: force 21.6% Step Time Lambda 18467500 369350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94523e+03 1.22251e+04 2.53890e+01 5.19571e+01 -9.12211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41959e+04 -1.51529e+04 -1.25322e+05 3.11100e+04 -9.42122e+04 Temperature Pressure (bar) Constr. rmsd 2.97582e+02 2.83231e+01 1.74676e-04 DD step 18467999 load imb.: force 17.3% Step Time Lambda 18468000 369360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08343e+03 1.21508e+04 4.12316e+01 5.95649e+01 -9.07816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44923e+04 -1.52189e+04 -1.25158e+05 3.13576e+04 -9.38002e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 1.96029e+01 1.86494e-04 DD step 18468499 load imb.: force 20.8% Step Time Lambda 18468500 369370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06380e+03 1.24263e+04 3.40924e+01 6.70467e+01 -9.09508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50725e+04 -1.53656e+04 -1.25798e+05 3.14963e+04 -9.43014e+04 Temperature Pressure (bar) Constr. rmsd 3.01277e+02 9.35323e+01 2.02620e-04 DD step 18468999 load imb.: force 19.9% Step Time Lambda 18469000 369380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93916e+03 1.22418e+04 4.95870e+01 7.99123e+01 -9.12840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50357e+04 -1.50942e+04 -1.26103e+05 3.10061e+04 -9.50973e+04 Temperature Pressure (bar) Constr. rmsd 2.96588e+02 -5.04826e-01 1.86862e-04 DD step 18469499 load imb.: force 20.9% Step Time Lambda 18469500 369390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37855e+03 1.22012e+04 4.84057e+01 7.28196e+01 -9.12459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51757e+04 -1.52783e+04 -1.25999e+05 3.17107e+04 -9.42882e+04 Temperature Pressure (bar) Constr. rmsd 3.03328e+02 6.89731e+01 2.10171e-04 DD step 18469999 load imb.: force 19.6% Step Time Lambda 18470000 369400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10544e+03 1.25106e+04 2.91989e+01 3.57179e+01 -9.10835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54189e+04 -1.53300e+04 -1.26152e+05 3.13887e+04 -9.47628e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 -2.76597e+01 1.98769e-04 DD step 18470499 load imb.: force 19.0% Step Time Lambda 18470500 369410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08699e+03 1.23074e+04 3.41569e+01 6.67852e+01 -9.17441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44597e+04 -1.51497e+04 -1.25858e+05 3.17579e+04 -9.41002e+04 Temperature Pressure (bar) Constr. rmsd 3.03780e+02 -4.69524e+01 2.02502e-04 DD step 18470999 load imb.: force 18.3% Step Time Lambda 18471000 369420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93088e+03 1.21859e+04 4.21509e+01 7.20361e+01 -9.15242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44125e+04 -1.50246e+04 -1.25730e+05 3.15093e+04 -9.42210e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 -9.98495e+01 1.96333e-04 DD step 18471499 load imb.: force 19.3% Step Time Lambda 18471500 369430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15737e+03 1.23229e+04 3.23328e+01 8.07757e+01 -9.12519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43961e+04 -1.51520e+04 -1.25207e+05 3.12600e+04 -9.39465e+04 Temperature Pressure (bar) Constr. rmsd 2.99018e+02 -3.59960e+01 1.89856e-04 DD step 18471999 load imb.: force 19.2% Step Time Lambda 18472000 369440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25566e+03 1.23117e+04 2.54316e+01 5.20628e+01 -9.07289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54351e+04 -1.52722e+04 -1.25791e+05 3.16684e+04 -9.41229e+04 Temperature Pressure (bar) Constr. rmsd 3.02923e+02 4.67632e+01 1.94432e-04 DD step 18472499 load imb.: force 17.5% Step Time Lambda 18472500 369450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99195e+03 1.21512e+04 3.31500e+01 7.75020e+01 -9.11984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46508e+04 -1.51667e+04 -1.25762e+05 3.16970e+04 -9.40651e+04 Temperature Pressure (bar) Constr. rmsd 3.03197e+02 8.46427e+01 2.04742e-04 DD step 18472999 load imb.: force 18.0% Step Time Lambda 18473000 369460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12847e+03 1.22153e+04 3.71470e+01 5.68328e+01 -9.10743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48149e+04 -1.52442e+04 -1.25696e+05 3.12273e+04 -9.44683e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 -9.04473e+01 1.87014e-04 DD step 18473499 load imb.: force 21.3% Step Time Lambda 18473500 369470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08318e+03 1.21639e+04 2.34067e+01 7.17490e+01 -9.13612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45635e+04 -1.52357e+04 -1.25818e+05 3.15327e+04 -9.42854e+04 Temperature Pressure (bar) Constr. rmsd 3.01626e+02 2.48264e+01 1.99405e-04 DD step 18473999 load imb.: force 18.5% Step Time Lambda 18474000 369480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04482e+03 1.22376e+04 3.29480e+01 8.32972e+01 -9.10764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52984e+04 -1.52699e+04 -1.26246e+05 3.12173e+04 -9.50289e+04 Temperature Pressure (bar) Constr. rmsd 2.98608e+02 6.67242e+01 1.95524e-04 DD step 18474499 load imb.: force 18.3% Step Time Lambda 18474500 369490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94188e+03 1.23868e+04 2.81829e+01 6.69241e+01 -9.10415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45854e+04 -1.52839e+04 -1.25487e+05 3.16919e+04 -9.37951e+04 Temperature Pressure (bar) Constr. rmsd 3.03148e+02 -1.21694e+02 1.96520e-04 DD step 18474999 load imb.: force 17.7% Step Time Lambda 18475000 369500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05581e+03 1.23761e+04 3.79384e+01 6.05484e+01 -9.10199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49161e+04 -1.53453e+04 -1.25751e+05 3.15064e+04 -9.42446e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 6.48908e+01 1.99031e-04 DD step 18475499 load imb.: force 18.3% Step Time Lambda 18475500 369510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17858e+03 1.23324e+04 4.09230e+01 7.46316e+01 -9.10000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52275e+04 -1.53243e+04 -1.25925e+05 3.12122e+04 -9.47131e+04 Temperature Pressure (bar) Constr. rmsd 2.98560e+02 3.73575e+01 1.90071e-04 DD step 18475999 load imb.: force 17.9% Step Time Lambda 18476000 369520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92766e+03 1.22677e+04 2.53248e+01 4.15461e+01 -9.05432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48429e+04 -1.52665e+04 -1.25390e+05 3.16739e+04 -9.37164e+04 Temperature Pressure (bar) Constr. rmsd 3.02976e+02 -1.18163e+01 2.01213e-04 DD step 18476499 load imb.: force 19.1% Step Time Lambda 18476500 369530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00412e+03 1.23299e+04 4.09503e+01 7.89030e+01 -9.11064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49124e+04 -1.53331e+04 -1.25898e+05 3.15267e+04 -9.43713e+04 Temperature Pressure (bar) Constr. rmsd 3.01568e+02 6.39959e+01 2.05587e-04 Writing checkpoint, step 18476925 at Fri Nov 28 01:47:35 2014 DD step 18476999 load imb.: force 21.7% Step Time Lambda 18477000 369540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05980e+03 1.22883e+04 2.63529e+01 6.19717e+01 -9.05660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49588e+04 -1.52760e+04 -1.25364e+05 3.10913e+04 -9.42731e+04 Temperature Pressure (bar) Constr. rmsd 2.97403e+02 3.58935e+01 1.87588e-04 DD step 18477499 load imb.: force 18.5% Step Time Lambda 18477500 369550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39557e+03 1.23327e+04 4.51040e+01 6.33221e+01 -9.07499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43166e+04 -1.52758e+04 -1.24506e+05 3.15374e+04 -9.29682e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 -8.77315e+01 1.93131e-04 DD step 18477999 load imb.: force 25.0% Step Time Lambda 18478000 369560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99615e+03 1.22898e+04 3.86334e+01 4.10116e+01 -9.08922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44071e+04 -1.52113e+04 -1.25145e+05 3.18777e+04 -9.32673e+04 Temperature Pressure (bar) Constr. rmsd 3.04925e+02 -5.52986e+01 1.96510e-04 DD step 18478499 load imb.: force 19.6% Step Time Lambda 18478500 369570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99057e+03 1.23973e+04 3.22943e+01 5.13404e+01 -9.08568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44733e+04 -1.53416e+04 -1.25200e+05 3.16735e+04 -9.35267e+04 Temperature Pressure (bar) Constr. rmsd 3.02973e+02 -8.61363e+01 1.94999e-04 DD step 18478999 load imb.: force 18.2% Step Time Lambda 18479000 369580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03230e+03 1.22396e+04 4.94333e+01 6.21500e+01 -9.06022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44723e+04 -1.52538e+04 -1.24945e+05 3.13199e+04 -9.36249e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 8.79496e+00 1.94460e-04 DD step 18479499 load imb.: force 21.0% Step Time Lambda 18479500 369590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12420e+03 1.21820e+04 5.13071e+01 5.33060e+01 -9.07882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45620e+04 -1.51827e+04 -1.25122e+05 3.13974e+04 -9.37247e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 3.92775e+01 1.91760e-04 DD step 18479999 load imb.: force 19.7% Step Time Lambda 18480000 369600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17042e+03 1.21272e+04 4.42627e+01 9.18036e+01 -9.07087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45695e+04 -1.52728e+04 -1.25117e+05 3.17104e+04 -9.34069e+04 Temperature Pressure (bar) Constr. rmsd 3.03326e+02 -2.03117e+01 1.99089e-04 DD step 18480499 load imb.: force 18.7% Step Time Lambda 18480500 369610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07212e+03 1.23272e+04 3.50346e+01 6.61679e+01 -9.13663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45583e+04 -1.53240e+04 -1.25748e+05 3.15713e+04 -9.41768e+04 Temperature Pressure (bar) Constr. rmsd 3.01995e+02 1.24821e+01 1.90596e-04 DD step 18480999 load imb.: force 21.8% Step Time Lambda 18481000 369620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03662e+03 1.24674e+04 2.50665e+01 6.52043e+01 -9.15100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47752e+04 -1.53370e+04 -1.26028e+05 3.08777e+04 -9.51502e+04 Temperature Pressure (bar) Constr. rmsd 2.95360e+02 -7.26081e+01 1.94697e-04 DD step 18481499 load imb.: force 20.0% Step Time Lambda 18481500 369630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94628e+03 1.21643e+04 4.05547e+01 5.42721e+01 -9.11134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49878e+04 -1.50202e+04 -1.25916e+05 3.06972e+04 -9.52188e+04 Temperature Pressure (bar) Constr. rmsd 2.93634e+02 5.45007e+01 1.98126e-04 DD step 18481999 load imb.: force 19.4% Step Time Lambda 18482000 369640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94423e+03 1.22363e+04 3.59716e+01 4.40077e+01 -9.11031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47960e+04 -1.51744e+04 -1.25813e+05 3.13152e+04 -9.44978e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 -2.46215e+01 2.02417e-04 DD step 18482499 load imb.: force 19.2% Step Time Lambda 18482500 369650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18549e+03 1.22918e+04 4.00942e+01 4.91661e+01 -9.13580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45892e+04 -1.52238e+04 -1.25604e+05 3.14868e+04 -9.41176e+04 Temperature Pressure (bar) Constr. rmsd 3.01187e+02 -6.07227e+01 1.96506e-04 DD step 18482999 load imb.: force 18.2% Step Time Lambda 18483000 369660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99976e+03 1.21381e+04 4.28893e+01 4.28470e+01 -9.12470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43717e+04 -1.51438e+04 -1.25539e+05 3.15277e+04 -9.40111e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 1.46647e+01 2.02101e-04 DD step 18483499 load imb.: force 20.3% Step Time Lambda 18483500 369670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88452e+03 1.21507e+04 3.95932e+01 6.39763e+01 -9.08949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41725e+04 -1.49546e+04 -1.24883e+05 3.17214e+04 -9.31619e+04 Temperature Pressure (bar) Constr. rmsd 3.03431e+02 -5.66991e+01 2.00939e-04 DD step 18483999 load imb.: force 18.4% Step Time Lambda 18484000 369680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23016e+03 1.23629e+04 2.92490e+01 5.62861e+01 -9.08667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42454e+04 -1.51856e+04 -1.24619e+05 3.15765e+04 -9.30426e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 -1.26105e+02 1.97565e-04 DD step 18484499 load imb.: force 19.7% Step Time Lambda 18484500 369690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17553e+03 1.22757e+04 3.23310e+01 6.59820e+01 -9.15455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47245e+04 -1.53532e+04 -1.26074e+05 3.17574e+04 -9.43163e+04 Temperature Pressure (bar) Constr. rmsd 3.03775e+02 -3.34199e+00 1.89431e-04 DD step 18484999 load imb.: force 21.2% Step Time Lambda 18485000 369700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33001e+03 1.24789e+04 3.39946e+01 5.71863e+01 -9.11468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51242e+04 -1.55289e+04 -1.25900e+05 3.17123e+04 -9.41876e+04 Temperature Pressure (bar) Constr. rmsd 3.03343e+02 1.38569e+02 2.13041e-04 DD step 18485499 load imb.: force 19.8% Step Time Lambda 18485500 369710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24445e+03 1.22345e+04 2.93152e+01 4.75956e+01 -9.09881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49387e+04 -1.52082e+04 -1.25579e+05 3.15480e+04 -9.40312e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 -7.14539e+01 1.92118e-04 DD step 18485999 load imb.: force 24.1% Step Time Lambda 18486000 369720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12027e+03 1.24482e+04 3.18707e+01 7.99706e+01 -9.09494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48467e+04 -1.52556e+04 -1.25371e+05 3.15204e+04 -9.38510e+04 Temperature Pressure (bar) Constr. rmsd 3.01508e+02 -4.15744e+01 1.99157e-04 DD step 18486499 load imb.: force 19.2% Step Time Lambda 18486500 369730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00500e+03 1.21644e+04 2.80045e+01 6.08977e+01 -9.10773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50917e+04 -1.52581e+04 -1.26169e+05 3.14039e+04 -9.47649e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 5.18720e+01 1.87529e-04 DD step 18486999 load imb.: force 22.4% Step Time Lambda 18487000 369740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07442e+03 1.24560e+04 3.08034e+01 4.99655e+01 -9.12755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49126e+04 -1.53185e+04 -1.25895e+05 3.15920e+04 -9.43035e+04 Temperature Pressure (bar) Constr. rmsd 3.02192e+02 -4.05698e+01 2.01917e-04 DD step 18487499 load imb.: force 20.0% Step Time Lambda 18487500 369750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07612e+03 1.22229e+04 2.56747e+01 6.05059e+01 -9.11127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51602e+04 -1.52805e+04 -1.26168e+05 3.12621e+04 -9.49061e+04 Temperature Pressure (bar) Constr. rmsd 2.99037e+02 1.77069e+01 1.95924e-04 DD step 18487999 load imb.: force 22.1% Step Time Lambda 18488000 369760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96955e+03 1.22798e+04 1.85024e+01 8.45631e+01 -9.11524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44365e+04 -1.51677e+04 -1.25404e+05 3.12993e+04 -9.41048e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 -5.36483e+01 1.94900e-04 DD step 18488499 load imb.: force 26.0% Step Time Lambda 18488500 369770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19658e+03 1.21840e+04 2.93850e+01 5.57752e+01 -9.15773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41493e+04 -1.52856e+04 -1.25547e+05 3.14825e+04 -9.40640e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 -4.78192e+01 1.83065e-04 DD step 18488999 load imb.: force 25.1% Step Time Lambda 18489000 369780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21819e+03 1.21454e+04 2.89410e+01 6.45307e+01 -9.16979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45820e+04 -1.53010e+04 -1.26124e+05 3.17247e+04 -9.43991e+04 Temperature Pressure (bar) Constr. rmsd 3.03462e+02 -1.37505e+01 2.09919e-04 DD step 18489499 load imb.: force 19.4% Step Time Lambda 18489500 369790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01429e+03 1.22496e+04 3.04914e+01 5.71511e+01 -9.09864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52101e+04 -1.52507e+04 -1.26096e+05 3.16458e+04 -9.44498e+04 Temperature Pressure (bar) Constr. rmsd 3.02708e+02 1.32339e+00 1.98658e-04 DD step 18489999 load imb.: force 18.0% Step Time Lambda 18490000 369800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00234e+03 1.22340e+04 2.35408e+01 3.71485e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48389e+04 -1.51433e+04 -1.25970e+05 3.12668e+04 -9.47028e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 4.82121e+00 1.97331e-04 DD step 18490499 load imb.: force 17.4% Step Time Lambda 18490500 369810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90551e+03 1.22419e+04 3.84276e+01 6.10070e+01 -9.11286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45956e+04 -1.51318e+04 -1.25609e+05 3.16916e+04 -9.39174e+04 Temperature Pressure (bar) Constr. rmsd 3.03146e+02 4.76226e+01 2.03444e-04 DD step 18490999 load imb.: force 19.6% Step Time Lambda 18491000 369820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06106e+03 1.23370e+04 3.63869e+01 7.65856e+01 -9.17735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45551e+04 -1.53830e+04 -1.26200e+05 3.13403e+04 -9.48602e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 5.96032e+01 1.96580e-04 DD step 18491499 load imb.: force 19.7% Step Time Lambda 18491500 369830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20151e+03 1.23358e+04 3.06953e+01 6.44297e+01 -9.12488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52543e+04 -1.54039e+04 -1.26275e+05 3.14078e+04 -9.48668e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 4.15484e+01 1.99264e-04 DD step 18491999 load imb.: force 19.1% Step Time Lambda 18492000 369840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09375e+03 1.22989e+04 4.43911e+01 7.07677e+01 -9.06059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58075e+04 -1.52635e+04 -1.26169e+05 3.16893e+04 -9.44798e+04 Temperature Pressure (bar) Constr. rmsd 3.03123e+02 1.12110e+02 2.01246e-04 DD step 18492499 load imb.: force 18.6% Step Time Lambda 18492500 369850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04314e+03 1.23026e+04 2.24606e+01 5.99935e+01 -9.13390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42511e+04 -1.52365e+04 -1.25398e+05 3.14683e+04 -9.39301e+04 Temperature Pressure (bar) Constr. rmsd 3.01010e+02 -8.47184e+01 2.02388e-04 DD step 18492999 load imb.: force 19.3% Step Time Lambda 18493000 369860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04376e+03 1.23251e+04 2.91158e+01 6.83279e+01 -9.13224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51838e+04 -1.51471e+04 -1.26187e+05 3.09721e+04 -9.52149e+04 Temperature Pressure (bar) Constr. rmsd 2.96263e+02 1.04570e+02 1.88614e-04 DD step 18493499 load imb.: force 21.1% Step Time Lambda 18493500 369870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06478e+03 1.21969e+04 3.86699e+01 6.25405e+01 -9.07232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44279e+04 -1.52524e+04 -1.25041e+05 3.13327e+04 -9.37078e+04 Temperature Pressure (bar) Constr. rmsd 2.99713e+02 6.50237e+01 1.88331e-04 DD step 18493999 load imb.: force 23.8% Step Time Lambda 18494000 369880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09808e+03 1.24030e+04 3.61165e+01 4.45934e+01 -9.10474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47884e+04 -1.53972e+04 -1.25651e+05 3.10995e+04 -9.45516e+04 Temperature Pressure (bar) Constr. rmsd 2.97482e+02 6.11926e+01 1.93932e-04 DD step 18494499 load imb.: force 21.2% Step Time Lambda 18494500 369890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06842e+03 1.21356e+04 3.99837e+01 7.19705e+01 -9.11571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42236e+04 -1.52150e+04 -1.25280e+05 3.16511e+04 -9.36287e+04 Temperature Pressure (bar) Constr. rmsd 3.02759e+02 -1.80186e+01 1.91863e-04 DD step 18494999 load imb.: force 21.3% Step Time Lambda 18495000 369900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09752e+03 1.22203e+04 3.68747e+01 5.08311e+01 -9.11405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44726e+04 -1.52456e+04 -1.25453e+05 3.14401e+04 -9.40131e+04 Temperature Pressure (bar) Constr. rmsd 3.00739e+02 1.70973e+01 1.93405e-04 DD step 18495499 load imb.: force 21.5% Step Time Lambda 18495500 369910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87998e+03 1.24509e+04 2.41195e+01 4.61102e+01 -9.08293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54330e+04 -1.52318e+04 -1.26093e+05 3.08135e+04 -9.52794e+04 Temperature Pressure (bar) Constr. rmsd 2.94747e+02 5.49615e+01 1.96327e-04 DD step 18495999 load imb.: force 20.2% Step Time Lambda 18496000 369920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05694e+03 1.25366e+04 1.67808e+01 8.04732e+01 -9.06627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52466e+04 -1.54210e+04 -1.25639e+05 3.11863e+04 -9.44531e+04 Temperature Pressure (bar) Constr. rmsd 2.98312e+02 -4.26251e+01 1.88417e-04 DD step 18496499 load imb.: force 19.9% Step Time Lambda 18496500 369930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12727e+03 1.24335e+04 3.76552e+01 5.27732e+01 -9.04391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55401e+04 -1.53762e+04 -1.25704e+05 3.13319e+04 -9.43724e+04 Temperature Pressure (bar) Constr. rmsd 2.99705e+02 5.30897e+01 2.01157e-04 DD step 18496999 load imb.: force 20.5% Step Time Lambda 18497000 369940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99154e+03 1.20940e+04 2.71457e+01 6.02068e+01 -9.12264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40907e+04 -1.51945e+04 -1.25339e+05 3.15121e+04 -9.38265e+04 Temperature Pressure (bar) Constr. rmsd 3.01429e+02 -1.35968e+02 1.91288e-04 DD step 18497499 load imb.: force 22.1% Step Time Lambda 18497500 369950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88758e+03 1.21555e+04 2.07334e+01 7.26066e+01 -9.05038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42662e+04 -1.50343e+04 -1.24668e+05 3.09672e+04 -9.37007e+04 Temperature Pressure (bar) Constr. rmsd 2.96216e+02 2.55655e+01 1.91790e-04 DD step 18497999 load imb.: force 20.0% Step Time Lambda 18498000 369960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18834e+03 1.22140e+04 3.64432e+01 4.18455e+01 -9.14612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41466e+04 -1.53070e+04 -1.25434e+05 3.11904e+04 -9.42438e+04 Temperature Pressure (bar) Constr. rmsd 2.98351e+02 6.05709e+01 1.93103e-04 DD step 18498499 load imb.: force 21.6% Step Time Lambda 18498500 369970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96839e+03 1.22448e+04 2.19695e+01 5.88839e+01 -9.13510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43838e+04 -1.52671e+04 -1.25708e+05 3.16110e+04 -9.40969e+04 Temperature Pressure (bar) Constr. rmsd 3.02374e+02 7.46649e+01 1.91893e-04 DD step 18498999 load imb.: force 24.6% Step Time Lambda 18499000 369980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04775e+03 1.19156e+04 3.54769e+01 5.97083e+01 -9.11521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35346e+04 -1.50645e+04 -1.24693e+05 3.09433e+04 -9.37494e+04 Temperature Pressure (bar) Constr. rmsd 2.95988e+02 -7.29847e+01 1.89918e-04 DD step 18499499 load imb.: force 19.2% Step Time Lambda 18499500 369990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11465e+03 1.22882e+04 2.86690e+01 5.23928e+01 -9.12753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48458e+04 -1.52952e+04 -1.25932e+05 3.10876e+04 -9.48447e+04 Temperature Pressure (bar) Constr. rmsd 2.97368e+02 -1.93409e+01 1.83864e-04 DD step 18499999 load imb.: force 21.2% Step Time Lambda 18500000 370000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06130e+03 1.20968e+04 2.84014e+01 7.14128e+01 -9.06641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49563e+04 -1.52218e+04 -1.25584e+05 3.15858e+04 -9.39985e+04 Temperature Pressure (bar) Constr. rmsd 3.02133e+02 -4.10130e+01 1.97419e-04 DD step 18500499 load imb.: force 21.4% Step Time Lambda 18500500 370010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85471e+03 1.22144e+04 3.01046e+01 6.84459e+01 -9.10885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45614e+04 -1.51648e+04 -1.25647e+05 3.21039e+04 -9.35432e+04 Temperature Pressure (bar) Constr. rmsd 3.07089e+02 1.37375e+00 1.95886e-04 DD step 18500999 load imb.: force 19.1% Step Time Lambda 18501000 370020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15005e+03 1.22045e+04 4.06270e+01 4.98584e+01 -9.13874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44693e+04 -1.53300e+04 -1.25742e+05 3.13417e+04 -9.43999e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 1.48022e+00 1.94742e-04 DD step 18501499 load imb.: force 20.8% Step Time Lambda 18501500 370030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10843e+03 1.22357e+04 1.77068e+01 6.14061e+01 -9.09002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51205e+04 -1.53563e+04 -1.25954e+05 3.11619e+04 -9.47919e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 2.34217e+01 1.91434e-04 DD step 18501999 load imb.: force 25.3% Step Time Lambda 18502000 370040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11756e+03 1.22985e+04 3.76898e+01 3.86435e+01 -9.14464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51426e+04 -1.52838e+04 -1.26380e+05 3.17131e+04 -9.46672e+04 Temperature Pressure (bar) Constr. rmsd 3.03351e+02 -7.74366e+01 2.13496e-04 DD step 18502499 load imb.: force 19.6% Step Time Lambda 18502500 370050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28315e+03 1.22044e+04 3.28699e+01 4.82071e+01 -9.18642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43512e+04 -1.51373e+04 -1.25784e+05 3.12021e+04 -9.45821e+04 Temperature Pressure (bar) Constr. rmsd 2.98463e+02 3.18736e+01 2.02214e-04 DD step 18502999 load imb.: force 20.4% Step Time Lambda 18503000 370060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93831e+03 1.22251e+04 4.65334e+01 4.14823e+01 -9.11818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46659e+04 -1.51383e+04 -1.25735e+05 3.08129e+04 -9.49216e+04 Temperature Pressure (bar) Constr. rmsd 2.94741e+02 7.89168e+01 1.87318e-04 DD step 18503499 load imb.: force 22.1% Step Time Lambda 18503500 370070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31404e+03 1.23421e+04 2.53989e+01 5.95853e+01 -9.10314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51080e+04 -1.53307e+04 -1.25729e+05 3.11855e+04 -9.45434e+04 Temperature Pressure (bar) Constr. rmsd 2.98305e+02 6.50946e+01 1.85710e-04 DD step 18503999 load imb.: force 19.8% Step Time Lambda 18504000 370080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98713e+03 1.22922e+04 3.46160e+01 5.75321e+01 -9.10893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46317e+04 -1.52069e+04 -1.25556e+05 3.14590e+04 -9.40974e+04 Temperature Pressure (bar) Constr. rmsd 3.00921e+02 -8.37592e+01 1.92463e-04 DD step 18504499 load imb.: force 23.4% Step Time Lambda 18504500 370090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36557e+03 1.21762e+04 2.29767e+01 6.56662e+01 -9.10479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46308e+04 -1.52570e+04 -1.25305e+05 3.12964e+04 -9.40089e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 -8.58464e+01 2.05051e-04 DD step 18504999 load imb.: force 23.0% Step Time Lambda 18505000 370100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05010e+03 1.24103e+04 1.24082e+01 4.84032e+01 -9.15048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49726e+04 -1.53566e+04 -1.26313e+05 3.16619e+04 -9.46509e+04 Temperature Pressure (bar) Constr. rmsd 3.02861e+02 -1.92173e+01 1.86027e-04 DD step 18505499 load imb.: force 21.0% Step Time Lambda 18505500 370110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01469e+03 1.23514e+04 3.15525e+01 5.52023e+01 -9.09786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49392e+04 -1.54114e+04 -1.25876e+05 3.13211e+04 -9.45553e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 -1.29494e+01 2.17123e-04 DD step 18505999 load imb.: force 17.6% Step Time Lambda 18506000 370120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72564e+03 1.24734e+04 2.10227e+01 4.61651e+01 -9.13967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52411e+04 -1.52702e+04 -1.26642e+05 3.15229e+04 -9.51188e+04 Temperature Pressure (bar) Constr. rmsd 3.01532e+02 -2.33808e+01 1.93604e-04 DD step 18506499 load imb.: force 18.5% Step Time Lambda 18506500 370130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07016e+03 1.21717e+04 4.10425e+01 6.45175e+01 -9.09807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48292e+04 -1.51706e+04 -1.25633e+05 3.16443e+04 -9.39889e+04 Temperature Pressure (bar) Constr. rmsd 3.02693e+02 -6.72560e+01 1.97152e-04 DD step 18506999 load imb.: force 24.3% Step Time Lambda 18507000 370140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93378e+03 1.22387e+04 5.11853e+01 6.57366e+01 -9.12085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42574e+04 -1.51790e+04 -1.25356e+05 3.10493e+04 -9.43063e+04 Temperature Pressure (bar) Constr. rmsd 2.97001e+02 7.81169e+01 1.94163e-04 DD step 18507499 load imb.: force 23.3% Step Time Lambda 18507500 370150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99702e+03 1.22694e+04 4.61864e+01 6.25270e+01 -9.12408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41852e+04 -1.52098e+04 -1.25261e+05 3.14380e+04 -9.38227e+04 Temperature Pressure (bar) Constr. rmsd 3.00720e+02 -1.13390e+01 2.05919e-04 DD step 18507999 load imb.: force 18.4% Step Time Lambda 18508000 370160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96904e+03 1.21031e+04 3.22404e+01 6.23809e+01 -9.12455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44674e+04 -1.51164e+04 -1.25662e+05 3.11933e+04 -9.44692e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 -3.31700e+01 1.92978e-04 DD step 18508499 load imb.: force 23.7% Step Time Lambda 18508500 370170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10790e+03 1.23369e+04 2.64993e+01 6.65489e+01 -9.11378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52466e+04 -1.53047e+04 -1.26151e+05 3.09701e+04 -9.51812e+04 Temperature Pressure (bar) Constr. rmsd 2.96244e+02 -6.42958e+01 2.07611e-04 DD step 18508999 load imb.: force 23.1% Step Time Lambda 18509000 370180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93309e+03 1.22965e+04 2.35667e+01 9.25420e+01 -9.07530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54390e+04 -1.52368e+04 -1.26083e+05 3.15106e+04 -9.45724e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 3.60468e+01 2.06097e-04 DD step 18509499 load imb.: force 19.5% Step Time Lambda 18509500 370190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98417e+03 1.24493e+04 3.22855e+01 4.52847e+01 -9.09415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52676e+04 -1.52370e+04 -1.25935e+05 3.12630e+04 -9.46720e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 -1.98246e+01 1.81575e-04 DD step 18509999 load imb.: force 19.5% Step Time Lambda 18510000 370200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15753e+03 1.20651e+04 3.34929e+01 6.05205e+01 -9.16723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40761e+04 -1.52046e+04 -1.25636e+05 3.09684e+04 -9.46679e+04 Temperature Pressure (bar) Constr. rmsd 2.96228e+02 -7.46773e+01 1.87091e-04 DD step 18510499 load imb.: force 16.5% Step Time Lambda 18510500 370210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07052e+03 1.21952e+04 2.80674e+01 6.78115e+01 -9.12667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47370e+04 -1.52701e+04 -1.25912e+05 3.11687e+04 -9.47434e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 -6.89062e+00 1.94692e-04 DD step 18510999 load imb.: force 18.8% Step Time Lambda 18511000 370220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95500e+03 1.21657e+04 2.54231e+01 7.54538e+01 -9.12938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45007e+04 -1.51699e+04 -1.25743e+05 3.11985e+04 -9.45444e+04 Temperature Pressure (bar) Constr. rmsd 2.98429e+02 -2.16116e+00 1.96373e-04 DD step 18511499 load imb.: force 20.2% Step Time Lambda 18511500 370230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26335e+03 1.22629e+04 2.73155e+01 8.82403e+01 -9.03165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46970e+04 -1.51923e+04 -1.24564e+05 3.16238e+04 -9.29402e+04 Temperature Pressure (bar) Constr. rmsd 3.02497e+02 -6.40024e+01 2.03129e-04 DD step 18511999 load imb.: force 19.8% Step Time Lambda 18512000 370240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03594e+03 1.23818e+04 2.75946e+01 4.72423e+01 -9.11133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49496e+04 -1.52985e+04 -1.25869e+05 3.10402e+04 -9.48288e+04 Temperature Pressure (bar) Constr. rmsd 2.96914e+02 1.81632e+01 1.97960e-04 DD step 18512499 load imb.: force 19.8% Step Time Lambda 18512500 370250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01780e+03 1.22974e+04 2.72682e+01 6.46003e+01 -9.12331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47522e+04 -1.53006e+04 -1.25879e+05 3.11039e+04 -9.47750e+04 Temperature Pressure (bar) Constr. rmsd 2.97524e+02 4.10467e+01 2.00105e-04 DD step 18512999 load imb.: force 18.6% Step Time Lambda 18513000 370260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20294e+03 1.24328e+04 3.28027e+01 5.47803e+01 -9.09050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48560e+04 -1.52969e+04 -1.25335e+05 3.18365e+04 -9.34981e+04 Temperature Pressure (bar) Constr. rmsd 3.04531e+02 -3.01528e+01 2.06790e-04 DD step 18513499 load imb.: force 18.8% Step Time Lambda 18513500 370270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89052e+03 1.24168e+04 4.35643e+01 6.48159e+01 -9.09017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50163e+04 -1.51998e+04 -1.25702e+05 3.15537e+04 -9.41484e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 -5.72482e+01 1.95312e-04 DD step 18513999 load imb.: force 20.9% Step Time Lambda 18514000 370280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18493e+03 1.22859e+04 3.50414e+01 7.10299e+01 -9.10414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45655e+04 -1.53271e+04 -1.25357e+05 3.17359e+04 -9.36212e+04 Temperature Pressure (bar) Constr. rmsd 3.03569e+02 8.37177e+01 1.92168e-04 DD step 18514499 load imb.: force 18.7% Step Time Lambda 18514500 370290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25765e+03 1.21643e+04 3.46881e+01 8.02392e+01 -9.15818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49246e+04 -1.52333e+04 -1.26203e+05 3.15002e+04 -9.47026e+04 Temperature Pressure (bar) Constr. rmsd 3.01315e+02 -1.99635e+01 1.88714e-04 DD step 18514999 load imb.: force 24.6% Step Time Lambda 18515000 370300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97626e+03 1.22622e+04 1.63006e+01 5.36056e+01 -9.13877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48170e+04 -1.51101e+04 -1.26006e+05 3.15353e+04 -9.44712e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 -5.25365e+01 1.82347e-04 DD step 18515499 load imb.: force 22.9% Step Time Lambda 18515500 370310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16757e+03 1.22471e+04 2.06570e+01 4.59674e+01 -9.08709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50837e+04 -1.53359e+04 -1.25809e+05 3.14815e+04 -9.43277e+04 Temperature Pressure (bar) Constr. rmsd 3.01136e+02 2.42660e+01 1.99509e-04 DD step 18515999 load imb.: force 21.0% Step Time Lambda 18516000 370320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17626e+03 1.21751e+04 1.82848e+01 6.23058e+01 -9.13127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46244e+04 -1.51539e+04 -1.25659e+05 3.11660e+04 -9.44930e+04 Temperature Pressure (bar) Constr. rmsd 2.98118e+02 -8.52834e+01 1.85808e-04 DD step 18516499 load imb.: force 19.5% Step Time Lambda 18516500 370330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99712e+03 1.23823e+04 1.59000e+01 6.48879e+01 -9.10143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50866e+04 -1.52284e+04 -1.25869e+05 3.16107e+04 -9.42583e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 1.99658e+01 1.94077e-04 DD step 18516999 load imb.: force 21.7% Step Time Lambda 18517000 370340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18583e+03 1.23028e+04 2.71216e+01 5.49171e+01 -9.09629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51549e+04 -1.53393e+04 -1.25886e+05 3.16648e+04 -9.42217e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 1.38172e+02 1.97243e-04 DD step 18517499 load imb.: force 18.6% Step Time Lambda 18517500 370350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07519e+03 1.21161e+04 4.23108e+01 4.78146e+01 -9.14631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47952e+04 -1.51870e+04 -1.26164e+05 3.12938e+04 -9.48702e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 1.77055e+02 1.96676e-04 DD step 18517999 load imb.: force 24.9% Step Time Lambda 18518000 370360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20760e+03 1.23348e+04 3.61488e+01 7.25677e+01 -9.15256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46595e+04 -1.52803e+04 -1.25814e+05 3.14468e+04 -9.43675e+04 Temperature Pressure (bar) Constr. rmsd 3.00804e+02 -2.57028e+01 1.95028e-04 DD step 18518499 load imb.: force 18.7% Step Time Lambda 18518500 370370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10796e+03 1.22847e+04 3.55869e+01 7.34265e+01 -9.10599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52051e+04 -1.52508e+04 -1.26014e+05 3.15061e+04 -9.45080e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 -6.28312e+01 2.04681e-04 DD step 18518999 load imb.: force 19.0% Step Time Lambda 18519000 370380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08036e+03 1.24009e+04 2.32593e+01 6.85579e+01 -9.04976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55731e+04 -1.54942e+04 -1.25992e+05 3.10949e+04 -9.48968e+04 Temperature Pressure (bar) Constr. rmsd 2.97438e+02 -2.75338e+01 1.82937e-04 DD step 18519499 load imb.: force 22.4% Step Time Lambda 18519500 370390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13034e+03 1.20414e+04 4.04463e+01 5.43262e+01 -9.09871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41540e+04 -1.50887e+04 -1.24963e+05 3.14752e+04 -9.34880e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 3.93178e+01 1.98210e-04 DD step 18519999 load imb.: force 22.4% Step Time Lambda 18520000 370400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21806e+03 1.21813e+04 2.85567e+01 5.11358e+01 -9.05219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52897e+04 -1.52616e+04 -1.25594e+05 3.16796e+04 -9.39144e+04 Temperature Pressure (bar) Constr. rmsd 3.03031e+02 5.62887e+01 1.98468e-04 DD step 18520499 load imb.: force 21.2% Step Time Lambda 18520500 370410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30482e+03 1.22174e+04 2.75984e+01 6.86798e+01 -9.11964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43544e+04 -1.52401e+04 -1.25172e+05 3.13718e+04 -9.38005e+04 Temperature Pressure (bar) Constr. rmsd 3.00087e+02 4.68454e+01 1.98812e-04 DD step 18520999 load imb.: force 17.3% Step Time Lambda 18521000 370420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16392e+03 1.22833e+04 4.34081e+01 5.19200e+01 -9.16418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48423e+04 -1.52023e+04 -1.26144e+05 3.16810e+04 -9.44628e+04 Temperature Pressure (bar) Constr. rmsd 3.03044e+02 4.21538e+01 1.90009e-04 DD step 18521499 load imb.: force 22.2% Step Time Lambda 18521500 370430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02479e+03 1.23269e+04 3.17482e+01 5.61645e+01 -9.10119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55411e+04 -1.53737e+04 -1.26487e+05 3.09567e+04 -9.55304e+04 Temperature Pressure (bar) Constr. rmsd 2.96116e+02 -3.95849e+01 1.84272e-04 DD step 18521999 load imb.: force 20.3% Step Time Lambda 18522000 370440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06428e+03 1.25078e+04 3.32160e+01 5.70614e+01 -9.09027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56660e+04 -1.53653e+04 -1.26272e+05 3.13408e+04 -9.49309e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 6.34360e+00 2.01336e-04 DD step 18522499 load imb.: force 19.5% Step Time Lambda 18522500 370450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18107e+03 1.23952e+04 2.83956e+01 4.83154e+01 -9.13056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44401e+04 -1.51749e+04 -1.25268e+05 3.12784e+04 -9.39893e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 1.06063e+01 1.92090e-04 DD step 18522999 load imb.: force 21.6% Step Time Lambda 18523000 370460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12048e+03 1.21890e+04 3.37619e+01 5.12768e+01 -9.11693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47326e+04 -1.51711e+04 -1.25678e+05 3.12460e+04 -9.44325e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 -4.82690e+01 1.88335e-04 DD step 18523499 load imb.: force 18.6% Step Time Lambda 18523500 370470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99270e+03 1.22597e+04 3.37458e+01 4.46406e+01 -9.11603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47447e+04 -1.52782e+04 -1.25852e+05 3.14060e+04 -9.44464e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 5.90978e+01 1.95108e-04 DD step 18523999 load imb.: force 20.2% Step Time Lambda 18524000 370480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05061e+03 1.21503e+04 2.47346e+01 5.45097e+01 -9.08492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50664e+04 -1.52034e+04 -1.25839e+05 3.14919e+04 -9.43470e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 -2.20354e+01 1.96932e-04 DD step 18524499 load imb.: force 22.9% Step Time Lambda 18524500 370490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09706e+03 1.22526e+04 2.08682e+01 6.36412e+01 -9.17063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45310e+04 -1.51802e+04 -1.25983e+05 3.16741e+04 -9.43092e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 8.72898e+01 1.96051e-04 DD step 18524999 load imb.: force 23.0% Step Time Lambda 18525000 370500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07069e+03 1.22312e+04 3.54356e+01 6.23591e+01 -9.14836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45225e+04 -1.52437e+04 -1.25850e+05 3.11579e+04 -9.46921e+04 Temperature Pressure (bar) Constr. rmsd 2.98041e+02 -1.43782e+01 1.93572e-04 DD step 18525499 load imb.: force 24.4% Step Time Lambda 18525500 370510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12164e+03 1.21816e+04 4.49987e+01 5.31874e+01 -9.10151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52320e+04 -1.54297e+04 -1.26275e+05 3.15124e+04 -9.47631e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 1.41540e+02 1.92697e-04 DD step 18525999 load imb.: force 23.4% Step Time Lambda 18526000 370520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03571e+03 1.20125e+04 2.76459e+01 5.89288e+01 -9.07244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47247e+04 -1.51318e+04 -1.25446e+05 3.17168e+04 -9.37294e+04 Temperature Pressure (bar) Constr. rmsd 3.03387e+02 2.69609e+01 2.00168e-04 DD step 18526499 load imb.: force 18.2% Step Time Lambda 18526500 370530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27670e+03 1.21784e+04 3.50089e+01 5.74290e+01 -9.13786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47903e+04 -1.52326e+04 -1.25854e+05 3.15901e+04 -9.42638e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 -4.72954e-01 2.03094e-04 DD step 18526999 load imb.: force 21.0% Step Time Lambda 18527000 370540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95715e+03 1.23401e+04 2.59689e+01 6.74624e+01 -9.14402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48476e+04 -1.52189e+04 -1.26116e+05 3.13749e+04 -9.47412e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 -3.56126e+01 1.92474e-04 DD step 18527499 load imb.: force 24.3% Step Time Lambda 18527500 370550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01876e+03 1.22185e+04 3.20589e+01 5.90334e+01 -9.04637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47557e+04 -1.52612e+04 -1.25152e+05 3.10575e+04 -9.40947e+04 Temperature Pressure (bar) Constr. rmsd 2.97080e+02 -2.85195e+01 1.97019e-04 DD step 18527999 load imb.: force 19.3% Step Time Lambda 18528000 370560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99342e+03 1.22965e+04 2.58031e+01 6.23256e+01 -9.09704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49571e+04 -1.50056e+04 -1.25555e+05 3.15463e+04 -9.40088e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 4.85433e+01 1.96889e-04 DD step 18528499 load imb.: force 18.7% Step Time Lambda 18528500 370570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01609e+03 1.23211e+04 4.77143e+01 6.37587e+01 -9.08656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51735e+04 -1.52155e+04 -1.25806e+05 3.13476e+04 -9.44584e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 -8.83435e+00 2.02923e-04 DD step 18528999 load imb.: force 17.6% Step Time Lambda 18529000 370580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20700e+03 1.21506e+04 2.70825e+01 4.99085e+01 -9.13463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47184e+04 -1.51543e+04 -1.25784e+05 3.14135e+04 -9.43709e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 -3.49056e+01 1.96165e-04 DD step 18529499 load imb.: force 17.7% Step Time Lambda 18529500 370590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06206e+03 1.24514e+04 4.06673e+01 3.87820e+01 -9.13393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51966e+04 -1.53571e+04 -1.26300e+05 3.15162e+04 -9.47839e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 -1.68682e+01 2.13330e-04 DD step 18529999 load imb.: force 17.2% Step Time Lambda 18530000 370600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98143e+03 1.23817e+04 4.80352e+01 3.62147e+01 -9.13065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52291e+04 -1.52693e+04 -1.26357e+05 3.14432e+04 -9.49142e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 -2.64715e+01 2.00839e-04 DD step 18530499 load imb.: force 16.3% Step Time Lambda 18530500 370610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04395e+03 1.25660e+04 3.31760e+01 7.43929e+01 -9.12263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47954e+04 -1.54609e+04 -1.25765e+05 3.15589e+04 -9.42062e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 -1.14954e+01 1.97277e-04 DD step 18530999 load imb.: force 18.2% Step Time Lambda 18531000 370620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17652e+03 1.24502e+04 3.58225e+01 6.09091e+01 -9.10879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51678e+04 -1.53928e+04 -1.25925e+05 3.15656e+04 -9.43594e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 1.12660e+01 2.00869e-04 DD step 18531499 load imb.: force 21.1% Step Time Lambda 18531500 370630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94197e+03 1.22754e+04 2.76524e+01 5.73335e+01 -9.12300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46610e+04 -1.51447e+04 -1.25733e+05 3.08993e+04 -9.48340e+04 Temperature Pressure (bar) Constr. rmsd 2.95567e+02 7.97211e+00 2.01653e-04 DD step 18531999 load imb.: force 19.8% Step Time Lambda 18532000 370640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92285e+03 1.23514e+04 2.64229e+01 4.47476e+01 -9.15510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51164e+04 -1.52945e+04 -1.26617e+05 3.11883e+04 -9.54282e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 3.20731e+01 1.85583e-04 DD step 18532499 load imb.: force 20.4% Step Time Lambda 18532500 370650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90925e+03 1.21302e+04 2.09281e+01 6.08240e+01 -9.04650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46041e+04 -1.50875e+04 -1.25035e+05 3.11003e+04 -9.39351e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 5.55775e+01 1.90136e-04 DD step 18532999 load imb.: force 18.5% Step Time Lambda 18533000 370660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11190e+03 1.22064e+04 5.85344e+01 6.00353e+01 -9.08335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53242e+04 -1.52519e+04 -1.25973e+05 3.13084e+04 -9.46643e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 -1.03573e+01 1.96194e-04 DD step 18533499 load imb.: force 22.4% Step Time Lambda 18533500 370670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11962e+03 1.23851e+04 2.69142e+01 5.15680e+01 -9.10087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49654e+04 -1.51425e+04 -1.25533e+05 3.11674e+04 -9.43661e+04 Temperature Pressure (bar) Constr. rmsd 2.98131e+02 3.01712e+01 1.93530e-04 DD step 18533999 load imb.: force 19.5% Step Time Lambda 18534000 370680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06488e+03 1.22459e+04 4.19059e+01 7.27898e+01 -9.17011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40746e+04 -1.50772e+04 -1.25427e+05 3.15252e+04 -9.39022e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 4.05996e+01 2.08061e-04 DD step 18534499 load imb.: force 20.8% Step Time Lambda 18534500 370690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18431e+03 1.25456e+04 2.62552e+01 4.60996e+01 -9.06195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55548e+04 -1.52923e+04 -1.25664e+05 3.16078e+04 -9.40565e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 1.23158e+02 2.07796e-04 DD step 18534999 load imb.: force 20.9% Step Time Lambda 18535000 370700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21790e+03 1.24064e+04 3.67273e+01 5.44477e+01 -9.10747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49545e+04 -1.54288e+04 -1.25743e+05 3.15629e+04 -9.41797e+04 Temperature Pressure (bar) Constr. rmsd 3.01915e+02 5.07115e+01 2.01170e-04 DD step 18535499 load imb.: force 19.8% Step Time Lambda 18535500 370710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17125e+03 1.23937e+04 4.45592e+01 6.21675e+01 -9.09440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49351e+04 -1.53472e+04 -1.25555e+05 3.14910e+04 -9.40636e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 -1.03076e+01 1.96790e-04 DD step 18535999 load imb.: force 21.3% Step Time Lambda 18536000 370720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05830e+03 1.23055e+04 2.26147e+01 4.52426e+01 -9.12499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48461e+04 -1.53021e+04 -1.25966e+05 3.13368e+04 -9.46296e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 1.97831e+01 2.01590e-04 DD step 18536499 load imb.: force 18.9% Step Time Lambda 18536500 370730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97434e+03 1.20619e+04 2.38379e+01 4.93151e+01 -9.05687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47307e+04 -1.51072e+04 -1.25297e+05 3.16762e+04 -9.36210e+04 Temperature Pressure (bar) Constr. rmsd 3.02998e+02 4.26365e+01 1.88254e-04 DD step 18536999 load imb.: force 19.8% Step Time Lambda 18537000 370740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94178e+03 1.22658e+04 1.20064e+01 6.71229e+01 -9.07082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52629e+04 -1.52362e+04 -1.25921e+05 3.11949e+04 -9.47257e+04 Temperature Pressure (bar) Constr. rmsd 2.98395e+02 2.23290e+00 1.94246e-04 DD step 18537499 load imb.: force 20.8% Step Time Lambda 18537500 370750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97784e+03 1.22194e+04 3.51379e+01 4.56340e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43592e+04 -1.50999e+04 -1.25465e+05 3.13011e+04 -9.41644e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 2.38933e+01 2.04989e-04 DD step 18537999 load imb.: force 23.4% Step Time Lambda 18538000 370760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06431e+03 1.24349e+04 3.66116e+01 5.90317e+01 -9.11977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47859e+04 -1.53629e+04 -1.25752e+05 3.17629e+04 -9.39887e+04 Temperature Pressure (bar) Constr. rmsd 3.03828e+02 -6.59019e+01 1.95275e-04 DD step 18538499 load imb.: force 20.4% Step Time Lambda 18538500 370770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93274e+03 1.22940e+04 3.71267e+01 6.05147e+01 -9.09453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50732e+04 -1.52513e+04 -1.25945e+05 3.14505e+04 -9.44949e+04 Temperature Pressure (bar) Constr. rmsd 3.00839e+02 -3.11262e+01 1.93103e-04 DD step 18538999 load imb.: force 22.6% Step Time Lambda 18539000 370780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11251e+03 1.23837e+04 3.12657e+01 5.24918e+01 -9.05429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52041e+04 -1.55022e+04 -1.25669e+05 3.18062e+04 -9.38631e+04 Temperature Pressure (bar) Constr. rmsd 3.04241e+02 8.84033e+01 2.04741e-04 DD step 18539499 load imb.: force 19.5% Step Time Lambda 18539500 370790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99498e+03 1.22706e+04 2.19959e+01 5.38488e+01 -9.10647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49413e+04 -1.52543e+04 -1.25919e+05 3.09514e+04 -9.49675e+04 Temperature Pressure (bar) Constr. rmsd 2.96065e+02 -9.78108e+00 1.83336e-04 DD step 18539999 load imb.: force 22.7% Step Time Lambda 18540000 370800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11273e+03 1.23143e+04 5.19762e+01 5.75796e+01 -9.09061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51175e+04 -1.52924e+04 -1.25779e+05 3.11770e+04 -9.46025e+04 Temperature Pressure (bar) Constr. rmsd 2.98223e+02 9.95418e+01 1.94766e-04 DD step 18540499 load imb.: force 16.7% Step Time Lambda 18540500 370810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92347e+03 1.23475e+04 2.67338e+01 4.82871e+01 -9.05316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49235e+04 -1.52983e+04 -1.25407e+05 3.12883e+04 -9.41191e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 -9.38453e+00 1.96529e-04 DD step 18540999 load imb.: force 20.8% Step Time Lambda 18541000 370820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03370e+03 1.21376e+04 3.34898e+01 6.34060e+01 -9.08706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46448e+04 -1.52322e+04 -1.25479e+05 3.12306e+04 -9.42488e+04 Temperature Pressure (bar) Constr. rmsd 2.98736e+02 7.46432e+01 1.99327e-04 DD step 18541499 load imb.: force 21.4% Step Time Lambda 18541500 370830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11583e+03 1.24425e+04 2.73252e+01 5.32451e+01 -9.07762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49526e+04 -1.54205e+04 -1.25510e+05 3.13292e+04 -9.41811e+04 Temperature Pressure (bar) Constr. rmsd 2.99679e+02 2.63749e+01 2.01054e-04 DD step 18541999 load imb.: force 18.2% Step Time Lambda 18542000 370840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02376e+03 1.24040e+04 2.12495e+01 6.35973e+01 -9.14765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51851e+04 -1.53987e+04 -1.26548e+05 3.14442e+04 -9.51035e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 -3.19558e+01 1.97169e-04 DD step 18542499 load imb.: force 22.3% Step Time Lambda 18542500 370850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22062e+03 1.20346e+04 2.13994e+01 7.10167e+01 -9.11606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43783e+04 -1.51214e+04 -1.25313e+05 3.14190e+04 -9.38936e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 4.79504e+01 1.94158e-04 DD step 18542999 load imb.: force 19.0% Step Time Lambda 18543000 370860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16632e+03 1.23624e+04 3.94688e+01 4.67136e+01 -9.14476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44640e+04 -1.53896e+04 -1.25686e+05 3.13423e+04 -9.43440e+04 Temperature Pressure (bar) Constr. rmsd 2.99805e+02 9.50897e+00 1.88883e-04 DD step 18543499 load imb.: force 18.8% Step Time Lambda 18543500 370870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99234e+03 1.22179e+04 2.58118e+01 6.47461e+01 -9.13291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43577e+04 -1.52248e+04 -1.25611e+05 3.11240e+04 -9.44867e+04 Temperature Pressure (bar) Constr. rmsd 2.97717e+02 -7.80735e+01 1.96256e-04 DD step 18543999 load imb.: force 22.9% Step Time Lambda 18544000 370880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94511e+03 1.19661e+04 3.49801e+01 6.14287e+01 -9.09872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45663e+04 -1.51136e+04 -1.25659e+05 3.19887e+04 -9.36707e+04 Temperature Pressure (bar) Constr. rmsd 3.05988e+02 2.20775e+01 2.05078e-04 DD step 18544499 load imb.: force 21.1% Step Time Lambda 18544500 370890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87103e+03 1.24543e+04 3.54605e+01 7.39509e+01 -9.06797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49200e+04 -1.51965e+04 -1.25362e+05 3.21153e+04 -9.32463e+04 Temperature Pressure (bar) Constr. rmsd 3.07198e+02 1.02764e+02 1.92126e-04 DD step 18544999 load imb.: force 22.9% Step Time Lambda 18545000 370900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17080e+03 1.25432e+04 2.07293e+01 5.31421e+01 -9.14365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45629e+04 -1.54965e+04 -1.25708e+05 3.08080e+04 -9.49001e+04 Temperature Pressure (bar) Constr. rmsd 2.94694e+02 -5.11552e+01 1.86553e-04 DD step 18545499 load imb.: force 15.9% Step Time Lambda 18545500 370910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25873e+03 1.22694e+04 2.86475e+01 5.41497e+01 -9.16230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54921e+04 -1.53581e+04 -1.26862e+05 3.13093e+04 -9.55531e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 -2.55843e+01 1.84526e-04 DD step 18545999 load imb.: force 17.8% Step Time Lambda 18546000 370920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02445e+03 1.21022e+04 4.24618e+01 4.16445e+01 -9.12903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47308e+04 -1.52762e+04 -1.26087e+05 3.12592e+04 -9.48274e+04 Temperature Pressure (bar) Constr. rmsd 2.99009e+02 -6.18180e+01 1.86176e-04 DD step 18546499 load imb.: force 22.5% Step Time Lambda 18546500 370930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04381e+03 1.21513e+04 3.35311e+01 5.47151e+01 -9.07788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44683e+04 -1.52009e+04 -1.25165e+05 3.17527e+04 -9.34120e+04 Temperature Pressure (bar) Constr. rmsd 3.03730e+02 -1.65320e+01 2.02202e-04 DD step 18546999 load imb.: force 21.0% Step Time Lambda 18547000 370940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32385e+03 1.22668e+04 2.75942e+01 4.63263e+01 -9.15934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47082e+04 -1.52630e+04 -1.25900e+05 3.16408e+04 -9.42593e+04 Temperature Pressure (bar) Constr. rmsd 3.02660e+02 -1.77000e+01 2.04262e-04 DD step 18547499 load imb.: force 24.6% Step Time Lambda 18547500 370950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06571e+03 1.21570e+04 2.90325e+01 6.08538e+01 -9.12974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47980e+04 -1.52665e+04 -1.26049e+05 3.09469e+04 -9.51024e+04 Temperature Pressure (bar) Constr. rmsd 2.96022e+02 -9.21499e+01 1.99651e-04 DD step 18547999 load imb.: force 18.0% Step Time Lambda 18548000 370960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02244e+03 1.23196e+04 2.77040e+01 6.76407e+01 -9.14032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49001e+04 -1.53165e+04 -1.26182e+05 3.17211e+04 -9.44613e+04 Temperature Pressure (bar) Constr. rmsd 3.03428e+02 5.95019e+01 1.96455e-04 DD step 18548499 load imb.: force 19.1% Step Time Lambda 18548500 370970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93608e+03 1.21718e+04 2.13732e+01 9.42872e+01 -9.13319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46404e+04 -1.52222e+04 -1.25971e+05 3.11712e+04 -9.47997e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 1.16674e+02 1.90771e-04 DD step 18548999 load imb.: force 16.8% Step Time Lambda 18549000 370980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14110e+03 1.23094e+04 3.01164e+01 5.73307e+01 -9.07686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48039e+04 -1.54067e+04 -1.25441e+05 3.08590e+04 -9.45822e+04 Temperature Pressure (bar) Constr. rmsd 2.95181e+02 1.23077e+01 1.94876e-04 DD step 18549499 load imb.: force 16.5% Step Time Lambda 18549500 370990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04287e+03 1.20789e+04 1.96316e+01 6.59893e+01 -9.17871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43683e+04 -1.50631e+04 -1.26011e+05 3.12875e+04 -9.47236e+04 Temperature Pressure (bar) Constr. rmsd 2.99280e+02 1.05075e+02 1.98917e-04 DD step 18549999 load imb.: force 16.5% Step Time Lambda 18550000 371000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37286e+03 1.20986e+04 3.51272e+01 7.95834e+01 -9.11708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45911e+04 -1.52090e+04 -1.25385e+05 3.18112e+04 -9.35734e+04 Temperature Pressure (bar) Constr. rmsd 3.04289e+02 4.19757e+01 1.95742e-04 DD step 18550499 load imb.: force 18.3% Step Time Lambda 18550500 371010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11828e+03 1.22944e+04 2.94642e+01 6.67840e+01 -9.12185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42270e+04 -1.52642e+04 -1.25201e+05 3.14760e+04 -9.37247e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 -5.51717e+01 1.92567e-04 DD step 18550999 load imb.: force 17.0% Step Time Lambda 18551000 371020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94459e+03 1.24512e+04 2.89393e+01 6.54804e+01 -9.10818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53324e+04 -1.52782e+04 -1.26202e+05 3.07005e+04 -9.55018e+04 Temperature Pressure (bar) Constr. rmsd 2.93665e+02 -1.19871e+02 1.92093e-04 DD step 18551499 load imb.: force 22.0% Step Time Lambda 18551500 371030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24930e+03 1.23576e+04 2.75526e+01 6.84573e+01 -9.15260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50851e+04 -1.53426e+04 -1.26251e+05 3.14066e+04 -9.48442e+04 Temperature Pressure (bar) Constr. rmsd 3.00419e+02 -3.18738e+01 2.00205e-04 DD step 18551999 load imb.: force 22.4% Step Time Lambda 18552000 371040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08559e+03 1.23729e+04 4.36584e+01 5.55448e+01 -9.06256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50501e+04 -1.54212e+04 -1.25539e+05 3.12815e+04 -9.42576e+04 Temperature Pressure (bar) Constr. rmsd 2.99223e+02 7.75108e+01 2.08314e-04 DD step 18552499 load imb.: force 18.5% Step Time Lambda 18552500 371050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04187e+03 1.21795e+04 3.81705e+01 5.18944e+01 -9.10718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49039e+04 -1.52281e+04 -1.25892e+05 3.12689e+04 -9.46234e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 -6.38525e+01 1.87323e-04 DD step 18552999 load imb.: force 19.0% Step Time Lambda 18553000 371060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91928e+03 1.24403e+04 2.54554e+01 5.37348e+01 -9.06257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53495e+04 -1.53743e+04 -1.25911e+05 3.17271e+04 -9.41836e+04 Temperature Pressure (bar) Constr. rmsd 3.03485e+02 -5.57768e+01 1.84372e-04 DD step 18553499 load imb.: force 19.4% Step Time Lambda 18553500 371070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88862e+03 1.22577e+04 1.74672e+01 5.00917e+01 -9.13489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52970e+04 -1.51147e+04 -1.26547e+05 3.17553e+04 -9.47915e+04 Temperature Pressure (bar) Constr. rmsd 3.03755e+02 8.47136e+01 2.00816e-04 DD step 18553999 load imb.: force 18.3% Step Time Lambda 18554000 371080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10850e+03 1.21683e+04 4.07693e+01 6.74731e+01 -9.13006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41923e+04 -1.52480e+04 -1.25356e+05 3.12373e+04 -9.41186e+04 Temperature Pressure (bar) Constr. rmsd 2.98800e+02 -8.22121e+01 1.96554e-04 DD step 18554499 load imb.: force 19.5% Step Time Lambda 18554500 371090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13761e+03 1.22211e+04 3.43533e+01 7.59146e+01 -9.10442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49775e+04 -1.53438e+04 -1.25897e+05 3.12044e+04 -9.46922e+04 Temperature Pressure (bar) Constr. rmsd 2.98485e+02 7.56710e+00 1.94321e-04 DD step 18554999 load imb.: force 19.5% Step Time Lambda 18555000 371100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02708e+03 1.22226e+04 3.26634e+01 6.54877e+01 -9.14443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43645e+04 -1.51956e+04 -1.25657e+05 3.13554e+04 -9.43011e+04 Temperature Pressure (bar) Constr. rmsd 2.99930e+02 -6.92770e+01 1.94393e-04 DD step 18555499 load imb.: force 21.2% Step Time Lambda 18555500 371110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13385e+03 1.21132e+04 3.48985e+01 5.17181e+01 -9.08719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50950e+04 -1.52612e+04 -1.25894e+05 3.15268e+04 -9.43676e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 -1.27147e+01 1.98328e-04 DD step 18555999 load imb.: force 18.9% Step Time Lambda 18556000 371120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02200e+03 1.22357e+04 2.89977e+01 4.94666e+01 -9.12589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47843e+04 -1.51728e+04 -1.25880e+05 3.10001e+04 -9.48798e+04 Temperature Pressure (bar) Constr. rmsd 2.96531e+02 6.57306e+01 1.82906e-04 DD step 18556499 load imb.: force 18.3% Step Time Lambda 18556500 371130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07048e+03 1.24259e+04 2.11998e+01 5.32980e+01 -9.15268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53445e+04 -1.53776e+04 -1.26678e+05 3.10818e+04 -9.55961e+04 Temperature Pressure (bar) Constr. rmsd 2.97313e+02 -1.14292e+01 1.88625e-04 DD step 18556999 load imb.: force 18.0% Step Time Lambda 18557000 371140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14770e+03 1.21413e+04 3.39038e+01 7.84612e+01 -9.15101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46145e+04 -1.52965e+04 -1.26020e+05 3.11898e+04 -9.48298e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 -7.57440e+01 1.89037e-04 DD step 18557499 load imb.: force 18.3% Step Time Lambda 18557500 371150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03882e+03 1.23766e+04 3.00165e+01 8.70625e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53592e+04 -1.53231e+04 -1.26249e+05 3.15345e+04 -9.47143e+04 Temperature Pressure (bar) Constr. rmsd 3.01643e+02 5.73546e+01 1.93861e-04 DD step 18557999 load imb.: force 19.4% Step Time Lambda 18558000 371160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19006e+03 1.24256e+04 3.55715e+01 6.86780e+01 -9.14735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49116e+04 -1.53334e+04 -1.25999e+05 3.15597e+04 -9.44390e+04 Temperature Pressure (bar) Constr. rmsd 3.01884e+02 -1.96328e+01 1.90031e-04 DD step 18558499 load imb.: force 20.2% Step Time Lambda 18558500 371170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27723e+03 1.20172e+04 3.71547e+01 7.44317e+01 -9.14060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47741e+04 -1.52558e+04 -1.26030e+05 3.14664e+04 -9.45634e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 -2.31846e+01 2.03546e-04 DD step 18558999 load imb.: force 20.5% Step Time Lambda 18559000 371180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24576e+03 1.23292e+04 3.64022e+01 5.41188e+01 -9.15309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45993e+04 -1.53059e+04 -1.25771e+05 3.13050e+04 -9.44655e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 7.18603e+01 1.96467e-04 DD step 18559499 load imb.: force 17.2% Step Time Lambda 18559500 371190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16206e+03 1.20458e+04 4.33510e+01 6.25852e+01 -9.13101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45084e+04 -1.52736e+04 -1.25778e+05 3.11635e+04 -9.46147e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 -1.27063e+01 1.80096e-04 DD step 18559999 load imb.: force 19.0% Step Time Lambda 18560000 371200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13999e+03 1.21536e+04 4.51301e+01 6.02825e+01 -9.08044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46256e+04 -1.52157e+04 -1.25247e+05 3.17339e+04 -9.35127e+04 Temperature Pressure (bar) Constr. rmsd 3.03551e+02 -5.96575e+01 2.01505e-04 DD step 18560499 load imb.: force 22.8% Step Time Lambda 18560500 371210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05938e+03 1.20326e+04 5.25532e+01 7.05972e+01 -9.14384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48928e+04 -1.52116e+04 -1.26328e+05 3.10038e+04 -9.53240e+04 Temperature Pressure (bar) Constr. rmsd 2.96566e+02 7.42432e+01 1.82456e-04 DD step 18560999 load imb.: force 16.9% Step Time Lambda 18561000 371220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12171e+03 1.19440e+04 4.01660e+01 5.16451e+01 -9.11409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49341e+04 -1.52561e+04 -1.26174e+05 3.15962e+04 -9.45775e+04 Temperature Pressure (bar) Constr. rmsd 3.02233e+02 3.78624e+01 1.97627e-04 DD step 18561499 load imb.: force 21.5% Step Time Lambda 18561500 371230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22425e+03 1.24499e+04 5.19139e+01 6.49335e+01 -9.13391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49708e+04 -1.55130e+04 -1.26032e+05 3.13318e+04 -9.47001e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 -2.28706e+01 2.08091e-04 DD step 18561999 load imb.: force 19.8% Step Time Lambda 18562000 371240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12937e+03 1.22784e+04 5.39244e+01 6.30308e+01 -9.15451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47416e+04 -1.52672e+04 -1.26029e+05 3.14345e+04 -9.45947e+04 Temperature Pressure (bar) Constr. rmsd 3.00687e+02 2.89756e+01 1.77730e-04 DD step 18562499 load imb.: force 16.8% Step Time Lambda 18562500 371250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13834e+03 1.23611e+04 2.76263e+01 6.45088e+01 -9.05553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44503e+04 -1.51807e+04 -1.24595e+05 3.13733e+04 -9.32213e+04 Temperature Pressure (bar) Constr. rmsd 3.00101e+02 -3.50605e+01 1.82758e-04 DD step 18562999 load imb.: force 18.2% Step Time Lambda 18563000 371260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33835e+03 1.22713e+04 3.72348e+01 4.96725e+01 -9.12896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46182e+04 -1.52622e+04 -1.25474e+05 3.11253e+04 -9.43482e+04 Temperature Pressure (bar) Constr. rmsd 2.97729e+02 -1.74474e+01 1.96517e-04 DD step 18563499 load imb.: force 21.4% Step Time Lambda 18563500 371270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15351e+03 1.22257e+04 3.56412e+01 6.65154e+01 -9.07376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45157e+04 -1.52085e+04 -1.24980e+05 3.12298e+04 -9.37506e+04 Temperature Pressure (bar) Constr. rmsd 2.98728e+02 9.26965e+00 1.85381e-04 DD step 18563999 load imb.: force 20.7% Step Time Lambda 18564000 371280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92164e+03 1.23969e+04 2.82173e+01 3.88932e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48088e+04 -1.52632e+04 -1.26022e+05 3.14254e+04 -9.45970e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 -8.84832e-01 2.01733e-04 DD step 18564499 load imb.: force 19.9% Step Time Lambda 18564500 371290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35613e+03 1.23329e+04 2.42690e+01 6.76706e+01 -9.16524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45017e+04 -1.53254e+04 -1.25698e+05 3.16666e+04 -9.40319e+04 Temperature Pressure (bar) Constr. rmsd 3.02906e+02 2.67406e+01 2.13456e-04 DD step 18564999 load imb.: force 16.4% Step Time Lambda 18565000 371300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08042e+03 1.20453e+04 2.35080e+01 5.08500e+01 -9.10976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42667e+04 -1.50458e+04 -1.25210e+05 3.13718e+04 -9.38383e+04 Temperature Pressure (bar) Constr. rmsd 3.00087e+02 -1.48005e+01 2.00674e-04 DD step 18565499 load imb.: force 19.1% Step Time Lambda 18565500 371310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94984e+03 1.21280e+04 2.63543e+01 5.90643e+01 -9.05570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42846e+04 -1.51513e+04 -1.24830e+05 3.21818e+04 -9.26479e+04 Temperature Pressure (bar) Constr. rmsd 3.07835e+02 4.84624e+01 2.07112e-04 DD step 18565999 load imb.: force 21.6% Step Time Lambda 18566000 371320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16231e+03 1.22003e+04 3.03244e+01 5.24799e+01 -9.14758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45882e+04 -1.53387e+04 -1.25957e+05 3.13593e+04 -9.45980e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 -4.93881e+01 1.91894e-04 DD step 18566499 load imb.: force 23.7% Step Time Lambda 18566500 371330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24093e+03 1.22850e+04 3.17051e+01 4.82969e+01 -9.09530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51137e+04 -1.53067e+04 -1.25767e+05 3.14938e+04 -9.42737e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 -2.40030e+00 1.99855e-04 DD step 18566999 load imb.: force 21.3% Step Time Lambda 18567000 371340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08486e+03 1.23545e+04 2.98726e+01 6.89842e+01 -9.07807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50746e+04 -1.52961e+04 -1.25613e+05 3.15765e+04 -9.40368e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 -8.16146e+01 1.94056e-04 DD step 18567499 load imb.: force 19.4% Step Time Lambda 18567500 371350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99495e+03 1.22230e+04 2.32641e+01 5.13766e+01 -9.05918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51234e+04 -1.52379e+04 -1.25661e+05 3.13330e+04 -9.43275e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 -1.42687e+00 1.85264e-04 DD step 18567999 load imb.: force 18.4% Step Time Lambda 18568000 371360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98172e+03 1.21273e+04 2.73331e+01 5.17741e+01 -9.08055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45424e+04 -1.52142e+04 -1.25374e+05 3.17613e+04 -9.36127e+04 Temperature Pressure (bar) Constr. rmsd 3.03812e+02 -2.28440e+01 1.92927e-04 DD step 18568499 load imb.: force 17.1% Step Time Lambda 18568500 371370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16918e+03 1.21143e+04 3.01135e+01 7.77584e+01 -9.14450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46617e+04 -1.51912e+04 -1.25907e+05 3.15246e+04 -9.43820e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 3.01244e+01 1.90532e-04 DD step 18568999 load imb.: force 19.7% Step Time Lambda 18569000 371380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98655e+03 1.22227e+04 2.25895e+01 5.80498e+01 -9.04877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49401e+04 -1.52869e+04 -1.25425e+05 3.10952e+04 -9.43296e+04 Temperature Pressure (bar) Constr. rmsd 2.97440e+02 -3.21745e+01 1.84975e-04 DD step 18569499 load imb.: force 19.4% Step Time Lambda 18569500 371390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24271e+03 1.21028e+04 4.36357e+01 6.56707e+01 -9.10597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49814e+04 -1.53095e+04 -1.25896e+05 3.13948e+04 -9.45011e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 -4.40453e+01 1.93053e-04 DD step 18569999 load imb.: force 18.3% Step Time Lambda 18570000 371400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12760e+03 1.24381e+04 5.30218e+01 6.33257e+01 -9.09719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55452e+04 -1.54228e+04 -1.26258e+05 3.14257e+04 -9.48320e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 -3.76161e+01 2.05439e-04 DD step 18570499 load imb.: force 23.7% Step Time Lambda 18570500 371410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87600e+03 1.21489e+04 4.00096e+01 6.51575e+01 -9.12130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49723e+04 -1.51356e+04 -1.26191e+05 3.14961e+04 -9.46948e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 -2.84481e+01 1.87291e-04 DD step 18570999 load imb.: force 20.2% Step Time Lambda 18571000 371420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02225e+03 1.24323e+04 3.97408e+01 7.50124e+01 -9.14623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52556e+04 -1.54705e+04 -1.26619e+05 3.13351e+04 -9.52840e+04 Temperature Pressure (bar) Constr. rmsd 2.99735e+02 1.44561e+01 2.00599e-04 DD step 18571499 load imb.: force 19.2% Step Time Lambda 18571500 371430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23324e+03 1.22478e+04 2.77824e+01 7.28672e+01 -9.07342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50376e+04 -1.52637e+04 -1.25454e+05 3.13330e+04 -9.41207e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 3.30160e+00 1.90004e-04 DD step 18571999 load imb.: force 18.0% Step Time Lambda 18572000 371440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96747e+03 1.22185e+04 3.93646e+01 6.32065e+01 -9.04773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48183e+04 -1.52563e+04 -1.25263e+05 3.14300e+04 -9.38333e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 3.31312e+01 1.93685e-04 DD step 18572499 load imb.: force 18.9% Step Time Lambda 18572500 371450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85864e+03 1.24017e+04 1.98836e+01 6.30323e+01 -9.09993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51288e+04 -1.53157e+04 -1.26101e+05 3.10705e+04 -9.50300e+04 Temperature Pressure (bar) Constr. rmsd 2.97205e+02 1.39676e+01 1.92187e-04 DD step 18572999 load imb.: force 20.7% Step Time Lambda 18573000 371460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98460e+03 1.21673e+04 3.61065e+01 5.02585e+01 -9.10297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51346e+04 -1.52655e+04 -1.26192e+05 3.11547e+04 -9.50369e+04 Temperature Pressure (bar) Constr. rmsd 2.98010e+02 9.17200e+01 1.83995e-04 DD step 18573499 load imb.: force 25.4% Step Time Lambda 18573500 371470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06907e+03 1.23042e+04 4.14932e+01 5.07526e+01 -9.09293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50411e+04 -1.53080e+04 -1.25813e+05 3.17719e+04 -9.40411e+04 Temperature Pressure (bar) Constr. rmsd 3.03914e+02 1.19882e+02 2.10141e-04 DD step 18573999 load imb.: force 22.0% Step Time Lambda 18574000 371480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09634e+03 1.21577e+04 2.78014e+01 5.00715e+01 -9.10417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47682e+04 -1.52391e+04 -1.25717e+05 3.13525e+04 -9.43647e+04 Temperature Pressure (bar) Constr. rmsd 2.99902e+02 3.31307e+01 1.91695e-04 DD step 18574499 load imb.: force 19.4% Step Time Lambda 18574500 371490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83050e+03 1.22659e+04 2.59703e+01 6.82460e+01 -9.12102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44689e+04 -1.53357e+04 -1.25824e+05 3.11191e+04 -9.47051e+04 Temperature Pressure (bar) Constr. rmsd 2.97669e+02 -8.73656e+00 1.94502e-04 DD step 18574999 load imb.: force 18.7% Step Time Lambda 18575000 371500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94128e+03 1.24246e+04 3.32013e+01 4.43439e+01 -9.10969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49334e+04 -1.53859e+04 -1.25973e+05 3.10795e+04 -9.48933e+04 Temperature Pressure (bar) Constr. rmsd 2.97290e+02 -1.08016e+02 2.00568e-04 DD step 18575499 load imb.: force 21.8% Step Time Lambda 18575500 371510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14881e+03 1.23617e+04 2.07544e+01 7.03363e+01 -9.15976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46951e+04 -1.54299e+04 -1.26121e+05 3.12423e+04 -9.48787e+04 Temperature Pressure (bar) Constr. rmsd 2.98848e+02 -6.65413e+01 1.98392e-04 DD step 18575999 load imb.: force 22.3% Step Time Lambda 18576000 371520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98883e+03 1.20865e+04 2.58585e+01 6.00929e+01 -9.08957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49266e+04 -1.51294e+04 -1.25790e+05 3.09077e+04 -9.48828e+04 Temperature Pressure (bar) Constr. rmsd 2.95647e+02 9.85167e+01 1.90670e-04 DD step 18576499 load imb.: force 17.8% Step Time Lambda 18576500 371530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86089e+03 1.23460e+04 3.93025e+01 6.58332e+01 -9.09540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48196e+04 -1.54136e+04 -1.25875e+05 3.12724e+04 -9.46028e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 -1.43378e+01 2.09453e-04 DD step 18576999 load imb.: force 20.8% Step Time Lambda 18577000 371540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13241e+03 1.20627e+04 3.83963e+01 5.98146e+01 -9.10958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44485e+04 -1.51629e+04 -1.25414e+05 3.19273e+04 -9.34865e+04 Temperature Pressure (bar) Constr. rmsd 3.05401e+02 -6.42434e-01 2.00066e-04 DD step 18577499 load imb.: force 18.2% Step Time Lambda 18577500 371550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96236e+03 1.21103e+04 2.33014e+01 5.82008e+01 -9.04533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49160e+04 -1.52352e+04 -1.25450e+05 3.15343e+04 -9.39161e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 -2.30121e+01 2.00365e-04 DD step 18577999 load imb.: force 17.7% Step Time Lambda 18578000 371560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81652e+03 1.22803e+04 2.57009e+01 6.78328e+01 -9.07328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51126e+04 -1.51883e+04 -1.25843e+05 3.09334e+04 -9.49099e+04 Temperature Pressure (bar) Constr. rmsd 2.95893e+02 2.34409e+01 1.90494e-04 DD step 18578499 load imb.: force 19.6% Step Time Lambda 18578500 371570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85056e+03 1.24176e+04 2.54929e+01 9.37329e+01 -9.15956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47940e+04 -1.52898e+04 -1.26292e+05 3.13355e+04 -9.49566e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 2.73546e+01 1.99136e-04 DD step 18578999 load imb.: force 19.5% Step Time Lambda 18579000 371580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92274e+03 1.20362e+04 3.32422e+01 5.81867e+01 -9.07885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41530e+04 -1.50972e+04 -1.24988e+05 3.14802e+04 -9.35081e+04 Temperature Pressure (bar) Constr. rmsd 3.01123e+02 -7.72763e+01 1.98037e-04 DD step 18579499 load imb.: force 17.8% Step Time Lambda 18579500 371590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03301e+03 1.21520e+04 2.96836e+01 8.40939e+01 -9.12580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52947e+04 -1.51721e+04 -1.26426e+05 3.16012e+04 -9.48247e+04 Temperature Pressure (bar) Constr. rmsd 3.02281e+02 1.34895e+02 2.08774e-04 DD step 18579999 load imb.: force 15.9% Step Time Lambda 18580000 371600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14121e+03 1.23317e+04 4.27924e+01 6.62048e+01 -9.13526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51819e+04 -1.52507e+04 -1.26203e+05 3.16367e+04 -9.45666e+04 Temperature Pressure (bar) Constr. rmsd 3.02621e+02 4.91244e+01 1.96529e-04 DD step 18580499 load imb.: force 19.8% Step Time Lambda 18580500 371610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06305e+03 1.22713e+04 2.51671e+01 9.21640e+01 -9.10187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50597e+04 -1.52601e+04 -1.25887e+05 3.15171e+04 -9.43696e+04 Temperature Pressure (bar) Constr. rmsd 3.01477e+02 6.82929e+01 2.04437e-04 DD step 18580999 load imb.: force 15.8% Step Time Lambda 18581000 371620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02650e+03 1.23198e+04 1.55310e+01 6.28154e+01 -9.14768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52737e+04 -1.52959e+04 -1.26622e+05 3.14521e+04 -9.51697e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 -9.65239e+00 1.96496e-04 DD step 18581499 load imb.: force 22.9% Step Time Lambda 18581500 371630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01846e+03 1.22109e+04 2.11751e+01 5.95074e+01 -9.11409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49463e+04 -1.51717e+04 -1.25949e+05 3.11824e+04 -9.47665e+04 Temperature Pressure (bar) Constr. rmsd 2.98274e+02 1.17217e+02 1.93039e-04 DD step 18581999 load imb.: force 22.1% Step Time Lambda 18582000 371640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11998e+03 1.20223e+04 2.60220e+01 6.30274e+01 -9.11216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45391e+04 -1.51787e+04 -1.25608e+05 3.15048e+04 -9.41034e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 -1.00943e+02 1.89397e-04 DD step 18582499 load imb.: force 18.8% Step Time Lambda 18582500 371650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19838e+03 1.20854e+04 3.03249e+01 5.48868e+01 -9.10085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50440e+04 -1.52441e+04 -1.25928e+05 3.14431e+04 -9.44845e+04 Temperature Pressure (bar) Constr. rmsd 3.00769e+02 6.67665e+01 1.96586e-04 DD step 18582999 load imb.: force 19.4% Step Time Lambda 18583000 371660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06533e+03 1.21185e+04 4.54991e+01 8.78179e+01 -9.10582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41502e+04 -1.51735e+04 -1.25065e+05 3.09200e+04 -9.41447e+04 Temperature Pressure (bar) Constr. rmsd 2.95765e+02 2.37698e+01 1.92996e-04 DD step 18583499 load imb.: force 18.1% Step Time Lambda 18583500 371670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98714e+03 1.23754e+04 4.90160e+01 8.38270e+01 -9.13258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48077e+04 -1.53463e+04 -1.25984e+05 3.11668e+04 -9.48176e+04 Temperature Pressure (bar) Constr. rmsd 2.98126e+02 -1.36160e+00 1.93015e-04 DD step 18583999 load imb.: force 18.5% Step Time Lambda 18584000 371680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26482e+03 1.20910e+04 2.51692e+01 7.51019e+01 -9.17706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45584e+04 -1.51600e+04 -1.26033e+05 3.14483e+04 -9.45847e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 -9.94189e+01 2.00570e-04 DD step 18584499 load imb.: force 20.2% Step Time Lambda 18584500 371690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94003e+03 1.23764e+04 3.93992e+01 5.83838e+01 -9.10280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44748e+04 -1.52191e+04 -1.25308e+05 3.07731e+04 -9.45346e+04 Temperature Pressure (bar) Constr. rmsd 2.94359e+02 -9.32303e+01 2.00252e-04 DD step 18584999 load imb.: force 19.4% Step Time Lambda 18585000 371700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13488e+03 1.24177e+04 3.67874e+01 6.74597e+01 -9.13081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51763e+04 -1.53719e+04 -1.26199e+05 3.15340e+04 -9.46654e+04 Temperature Pressure (bar) Constr. rmsd 3.01638e+02 -2.94612e+01 1.99485e-04 DD step 18585499 load imb.: force 21.7% Step Time Lambda 18585500 371710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02238e+03 1.21528e+04 3.09441e+01 5.21552e+01 -9.11255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46347e+04 -1.51612e+04 -1.25663e+05 3.16016e+04 -9.40616e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 -6.34621e+01 1.94435e-04 DD step 18585999 load imb.: force 24.1% Step Time Lambda 18586000 371720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94621e+03 1.23223e+04 1.67911e+01 5.08636e+01 -9.07559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44238e+04 -1.52732e+04 -1.25117e+05 3.12949e+04 -9.38217e+04 Temperature Pressure (bar) Constr. rmsd 2.99351e+02 5.94396e+01 1.90625e-04 DD step 18586499 load imb.: force 27.1% Step Time Lambda 18586500 371730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05936e+03 1.20380e+04 4.15148e+01 6.04732e+01 -9.11330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44661e+04 -1.51032e+04 -1.25503e+05 3.18123e+04 -9.36906e+04 Temperature Pressure (bar) Constr. rmsd 3.04301e+02 3.53795e+01 1.98145e-04 DD step 18586999 load imb.: force 17.5% Step Time Lambda 18587000 371740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89708e+03 1.22661e+04 3.09574e+01 5.30366e+01 -9.10542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54664e+04 -1.52023e+04 -1.26476e+05 3.15175e+04 -9.49583e+04 Temperature Pressure (bar) Constr. rmsd 3.01480e+02 8.43093e-01 1.93740e-04 DD step 18587499 load imb.: force 23.6% Step Time Lambda 18587500 371750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17838e+03 1.20747e+04 3.80976e+01 5.86483e+01 -9.14993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43937e+04 -1.53018e+04 -1.25845e+05 3.11531e+04 -9.46918e+04 Temperature Pressure (bar) Constr. rmsd 2.97995e+02 1.18610e+02 1.94874e-04 DD step 18587999 load imb.: force 17.4% Step Time Lambda 18588000 371760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95749e+03 1.24697e+04 2.99423e+01 5.88205e+01 -9.15765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51484e+04 -1.53569e+04 -1.26566e+05 3.16352e+04 -9.49306e+04 Temperature Pressure (bar) Constr. rmsd 3.02607e+02 1.25232e+02 1.98264e-04 DD step 18588499 load imb.: force 20.4% Step Time Lambda 18588500 371770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06457e+03 1.26177e+04 1.59118e+01 6.27834e+01 -9.07438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53081e+04 -1.55158e+04 -1.25807e+05 3.14965e+04 -9.43102e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 -7.72367e+01 1.98949e-04 DD step 18588999 load imb.: force 18.7% Step Time Lambda 18589000 371780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86299e+03 1.22931e+04 3.27070e+01 5.40702e+01 -9.06840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46660e+04 -1.51481e+04 -1.25255e+05 3.18492e+04 -9.34061e+04 Temperature Pressure (bar) Constr. rmsd 3.04653e+02 2.55046e+01 2.03495e-04 DD step 18589499 load imb.: force 21.9% Step Time Lambda 18589500 371790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11871e+03 1.24732e+04 2.89913e+01 6.09042e+01 -9.10890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49701e+04 -1.53163e+04 -1.25694e+05 3.10104e+04 -9.46832e+04 Temperature Pressure (bar) Constr. rmsd 2.96630e+02 -3.19609e+01 1.89136e-04 DD step 18589999 load imb.: force 18.9% Step Time Lambda 18590000 371800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92160e+03 1.23430e+04 2.69073e+01 6.38924e+01 -9.08120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47069e+04 -1.53351e+04 -1.25499e+05 3.16546e+04 -9.38440e+04 Temperature Pressure (bar) Constr. rmsd 3.02792e+02 4.20173e+01 1.94275e-04 DD step 18590499 load imb.: force 18.7% Step Time Lambda 18590500 371810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11381e+03 1.21482e+04 2.56001e+01 7.14856e+01 -9.18502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46512e+04 -1.50707e+04 -1.26213e+05 3.08981e+04 -9.53150e+04 Temperature Pressure (bar) Constr. rmsd 2.95555e+02 -8.51791e+01 1.96466e-04 DD step 18590999 load imb.: force 16.4% Step Time Lambda 18591000 371820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95824e+03 1.22127e+04 2.22543e+01 4.42190e+01 -9.08698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46834e+04 -1.51942e+04 -1.25510e+05 3.09491e+04 -9.45609e+04 Temperature Pressure (bar) Constr. rmsd 2.96044e+02 -3.59888e+01 1.92945e-04 DD step 18591499 load imb.: force 21.2% Step Time Lambda 18591500 371830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09423e+03 1.24037e+04 1.95763e+01 8.89233e+01 -9.12345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48526e+04 -1.53432e+04 -1.25824e+05 3.11110e+04 -9.47128e+04 Temperature Pressure (bar) Constr. rmsd 2.97592e+02 7.34127e+01 1.87224e-04 DD step 18591999 load imb.: force 21.0% Step Time Lambda 18592000 371840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02293e+03 1.20905e+04 2.39615e+01 6.95390e+01 -9.10812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44125e+04 -1.51889e+04 -1.25476e+05 3.13518e+04 -9.41239e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 -6.48192e+01 1.91678e-04 DD step 18592499 load imb.: force 19.3% Step Time Lambda 18592500 371850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12624e+03 1.23548e+04 2.88694e+01 5.97904e+01 -9.13633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44846e+04 -1.52901e+04 -1.25568e+05 3.13321e+04 -9.42362e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 -2.43161e+01 2.03105e-04 DD step 18592999 load imb.: force 19.4% Step Time Lambda 18593000 371860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09136e+03 1.23224e+04 5.41839e+01 6.96832e+01 -9.10089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52233e+04 -1.52606e+04 -1.25955e+05 3.15811e+04 -9.43742e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 -2.20012e+01 1.96338e-04 DD step 18593499 load imb.: force 18.5% Step Time Lambda 18593500 371870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91157e+03 1.22888e+04 3.09026e+01 6.27419e+01 -9.15110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44833e+04 -1.53052e+04 -1.26005e+05 3.16533e+04 -9.43522e+04 Temperature Pressure (bar) Constr. rmsd 3.02779e+02 5.40381e+01 1.95877e-04 DD step 18593999 load imb.: force 19.3% Step Time Lambda 18594000 371880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93298e+03 1.22931e+04 2.92624e+01 7.23481e+01 -9.12799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49084e+04 -1.51147e+04 -1.25975e+05 3.12867e+04 -9.46886e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 1.97437e+01 1.97093e-04 DD step 18594499 load imb.: force 20.1% Step Time Lambda 18594500 371890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88486e+03 1.21198e+04 3.37461e+01 5.10432e+01 -9.10058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42465e+04 -1.51154e+04 -1.25278e+05 3.11331e+04 -9.41453e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 -5.98507e+01 2.00425e-04 DD step 18594999 load imb.: force 18.5% Step Time Lambda 18595000 371900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03684e+03 1.24040e+04 3.09308e+01 6.13574e+01 -9.11721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54158e+04 -1.53560e+04 -1.26411e+05 3.13984e+04 -9.50123e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -1.46798e+02 1.84203e-04 DD step 18595499 load imb.: force 16.8% Step Time Lambda 18595500 371910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22367e+03 1.19436e+04 4.07126e+01 6.50788e+01 -9.16422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39906e+04 -1.51194e+04 -1.25479e+05 3.12171e+04 -9.42620e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 6.98422e+01 1.84267e-04 DD step 18595999 load imb.: force 18.4% Step Time Lambda 18596000 371920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06062e+03 1.24084e+04 4.17050e+01 4.66232e+01 -9.13348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47518e+04 -1.52500e+04 -1.25779e+05 3.13759e+04 -9.44033e+04 Temperature Pressure (bar) Constr. rmsd 3.00126e+02 2.61096e+01 1.91896e-04 DD step 18596499 load imb.: force 21.3% Step Time Lambda 18596500 371930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09924e+03 1.22396e+04 4.52594e+01 5.77973e+01 -9.17802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40163e+04 -1.52621e+04 -1.25617e+05 3.11216e+04 -9.44952e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 -3.09737e+01 1.93258e-04 DD step 18596999 load imb.: force 20.4% Step Time Lambda 18597000 371940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14198e+03 1.23416e+04 2.62099e+01 6.50529e+01 -9.11028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52036e+04 -1.54009e+04 -1.26132e+05 3.09200e+04 -9.52124e+04 Temperature Pressure (bar) Constr. rmsd 2.95765e+02 4.29975e+01 1.86931e-04 DD step 18597499 load imb.: force 19.7% Step Time Lambda 18597500 371950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09409e+03 1.21550e+04 2.56385e+01 5.15791e+01 -9.09260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43478e+04 -1.52441e+04 -1.25192e+05 3.15924e+04 -9.35992e+04 Temperature Pressure (bar) Constr. rmsd 3.02196e+02 -2.37679e+01 1.97432e-04 DD step 18597999 load imb.: force 19.3% Step Time Lambda 18598000 371960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04947e+03 1.24660e+04 4.31778e+01 5.28183e+01 -9.11814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55616e+04 -1.53663e+04 -1.26498e+05 3.11754e+04 -9.53225e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 5.67421e+01 1.99763e-04 DD step 18598499 load imb.: force 21.2% Step Time Lambda 18598500 371970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25840e+03 1.22882e+04 3.53250e+01 7.50888e+01 -9.11929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46517e+04 -1.54189e+04 -1.25607e+05 3.20314e+04 -9.35752e+04 Temperature Pressure (bar) Constr. rmsd 3.06396e+02 -1.51024e+02 2.04068e-04 DD step 18598999 load imb.: force 20.8% Step Time Lambda 18599000 371980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14712e+03 1.23674e+04 2.82589e+01 5.99686e+01 -9.14783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53470e+04 -1.54404e+04 -1.26663e+05 3.08804e+04 -9.57826e+04 Temperature Pressure (bar) Constr. rmsd 2.95386e+02 -7.90517e+01 2.01743e-04 DD step 18599499 load imb.: force 19.9% Step Time Lambda 18599500 371990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87368e+03 1.21710e+04 3.14189e+01 4.88147e+01 -9.10719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35772e+04 -1.51641e+04 -1.24688e+05 3.11940e+04 -9.34943e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 -8.53294e+01 1.85707e-04 DD step 18599999 load imb.: force 17.1% Step Time Lambda 18600000 372000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00807e+03 1.23909e+04 3.10294e+01 4.34310e+01 -9.13163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46155e+04 -1.51629e+04 -1.25621e+05 3.17808e+04 -9.38405e+04 Temperature Pressure (bar) Constr. rmsd 3.03999e+02 -4.35062e+01 2.08996e-04 DD step 18600499 load imb.: force 18.9% Step Time Lambda 18600500 372010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09466e+03 1.23781e+04 3.60235e+01 5.40499e+01 -9.16910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49601e+04 -1.54185e+04 -1.26507e+05 3.17743e+04 -9.47324e+04 Temperature Pressure (bar) Constr. rmsd 3.03937e+02 3.20549e+01 2.12976e-04 DD step 18600999 load imb.: force 18.0% Step Time Lambda 18601000 372020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08455e+03 1.23459e+04 2.60620e+01 5.30446e+01 -9.09578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53838e+04 -1.53119e+04 -1.26144e+05 3.14897e+04 -9.46542e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 4.00645e+01 2.03527e-04 DD step 18601499 load imb.: force 21.9% Step Time Lambda 18601500 372030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10207e+03 1.21422e+04 4.33816e+01 6.69463e+01 -9.14034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46061e+04 -1.53473e+04 -1.26002e+05 3.12462e+04 -9.47560e+04 Temperature Pressure (bar) Constr. rmsd 2.98885e+02 -5.00081e+01 1.92410e-04 DD step 18601999 load imb.: force 19.2% Step Time Lambda 18602000 372040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04751e+03 1.20130e+04 5.13548e+01 7.56811e+01 -9.14041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44138e+04 -1.51181e+04 -1.25749e+05 3.14287e+04 -9.43198e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 -8.59806e+01 1.93629e-04 DD step 18602499 load imb.: force 18.5% Step Time Lambda 18602500 372050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13925e+03 1.21303e+04 3.52431e+01 6.63312e+01 -9.11461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44531e+04 -1.53101e+04 -1.25538e+05 3.10935e+04 -9.44447e+04 Temperature Pressure (bar) Constr. rmsd 2.97424e+02 -2.49404e+01 1.88193e-04 DD step 18602999 load imb.: force 20.3% Step Time Lambda 18603000 372060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33422e+03 1.23684e+04 5.12402e+01 5.95087e+01 -9.10550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51403e+04 -1.54704e+04 -1.25852e+05 3.10876e+04 -9.47646e+04 Temperature Pressure (bar) Constr. rmsd 2.97368e+02 4.05743e+01 1.97402e-04 DD step 18603499 load imb.: force 22.7% Step Time Lambda 18603500 372070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07589e+03 1.23936e+04 3.17888e+01 6.24662e+01 -9.08816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53625e+04 -1.53120e+04 -1.25992e+05 3.15934e+04 -9.43990e+04 Temperature Pressure (bar) Constr. rmsd 3.02206e+02 4.59808e+01 1.89978e-04 DD step 18603999 load imb.: force 19.2% Step Time Lambda 18604000 372080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97267e+03 1.21129e+04 3.75967e+01 4.70341e+01 -9.07296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46204e+04 -1.51106e+04 -1.25290e+05 3.10557e+04 -9.42347e+04 Temperature Pressure (bar) Constr. rmsd 2.97063e+02 2.83231e+01 1.90469e-04 DD step 18604499 load imb.: force 21.4% Step Time Lambda 18604500 372090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12428e+03 1.21419e+04 2.71883e+01 5.63865e+01 -9.07462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46065e+04 -1.53591e+04 -1.25362e+05 3.18107e+04 -9.35513e+04 Temperature Pressure (bar) Constr. rmsd 3.04284e+02 1.12337e+02 1.99377e-04 DD step 18604999 load imb.: force 19.3% Step Time Lambda 18605000 372100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20176e+03 1.23343e+04 2.32288e+01 5.30925e+01 -9.10207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51240e+04 -1.52991e+04 -1.25831e+05 3.10817e+04 -9.47497e+04 Temperature Pressure (bar) Constr. rmsd 2.97312e+02 -6.08336e+00 1.95147e-04 DD step 18605499 load imb.: force 18.2% Step Time Lambda 18605500 372110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14063e+03 1.23057e+04 3.42346e+01 5.42781e+01 -9.13751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53132e+04 -1.52530e+04 -1.26406e+05 3.15988e+04 -9.48076e+04 Temperature Pressure (bar) Constr. rmsd 3.02258e+02 9.42100e+01 2.08795e-04 DD step 18605999 load imb.: force 18.5% Step Time Lambda 18606000 372120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13984e+03 1.23401e+04 4.01951e+01 7.41423e+01 -9.11301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47213e+04 -1.54140e+04 -1.25671e+05 3.15318e+04 -9.41393e+04 Temperature Pressure (bar) Constr. rmsd 3.01617e+02 -2.34641e+01 1.97602e-04 DD step 18606499 load imb.: force 18.7% Step Time Lambda 18606500 372130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11294e+03 1.23617e+04 2.91814e+01 6.74312e+01 -9.14244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51774e+04 -1.51980e+04 -1.26229e+05 3.09062e+04 -9.53224e+04 Temperature Pressure (bar) Constr. rmsd 2.95633e+02 4.47543e+01 1.93983e-04 DD step 18606999 load imb.: force 17.4% Step Time Lambda 18607000 372140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04122e+03 1.22721e+04 2.97346e+01 6.41377e+01 -9.09349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47934e+04 -1.53465e+04 -1.25667e+05 3.19793e+04 -9.36881e+04 Temperature Pressure (bar) Constr. rmsd 3.05898e+02 -2.53313e+01 2.11615e-04 DD step 18607499 load imb.: force 17.7% Step Time Lambda 18607500 372150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18934e+03 1.21987e+04 3.08449e+01 5.11015e+01 -9.11262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46933e+04 -1.52160e+04 -1.25565e+05 3.09166e+04 -9.46489e+04 Temperature Pressure (bar) Constr. rmsd 2.95732e+02 -2.38425e+01 1.91541e-04 DD step 18607999 load imb.: force 18.7% Step Time Lambda 18608000 372160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15832e+03 1.19944e+04 3.54659e+01 5.98785e+01 -9.10330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48474e+04 -1.52589e+04 -1.25891e+05 3.09504e+04 -9.49408e+04 Temperature Pressure (bar) Constr. rmsd 2.96056e+02 4.79042e+01 2.01471e-04 DD step 18608499 load imb.: force 18.1% Step Time Lambda 18608500 372170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21729e+03 1.22386e+04 2.60489e+01 5.43167e+01 -9.17155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44431e+04 -1.52700e+04 -1.25892e+05 3.11910e+04 -9.47014e+04 Temperature Pressure (bar) Constr. rmsd 2.98357e+02 -4.66955e+00 2.00114e-04 DD step 18608999 load imb.: force 18.2% Step Time Lambda 18609000 372180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02627e+03 1.23450e+04 2.93396e+01 6.67725e+01 -9.12581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56442e+04 -1.53493e+04 -1.26784e+05 3.15142e+04 -9.52700e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 6.29319e+01 1.96567e-04 DD step 18609499 load imb.: force 21.9% Step Time Lambda 18609500 372190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09873e+03 1.20714e+04 1.44534e+01 6.60389e+01 -9.13566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48481e+04 -1.54235e+04 -1.26378e+05 3.15959e+04 -9.47818e+04 Temperature Pressure (bar) Constr. rmsd 3.02230e+02 2.45006e+01 1.97579e-04 DD step 18609999 load imb.: force 20.7% Step Time Lambda 18610000 372200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05878e+03 1.22725e+04 3.15035e+01 5.70926e+01 -9.09786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48983e+04 -1.53353e+04 -1.25792e+05 3.06685e+04 -9.51238e+04 Temperature Pressure (bar) Constr. rmsd 2.93359e+02 8.08765e+00 1.83863e-04 DD step 18610499 load imb.: force 19.9% Step Time Lambda 18610500 372210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08907e+03 1.22990e+04 3.30766e+01 9.95306e+01 -9.10651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47500e+04 -1.51765e+04 -1.25471e+05 3.16714e+04 -9.37995e+04 Temperature Pressure (bar) Constr. rmsd 3.02953e+02 5.64692e+01 2.04519e-04 DD step 18610999 load imb.: force 19.2% Step Time Lambda 18611000 372220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08072e+03 1.22327e+04 2.92579e+01 8.32351e+01 -9.10979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44590e+04 -1.51506e+04 -1.25282e+05 3.14629e+04 -9.38186e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 2.30279e+01 1.97468e-04 DD step 18611499 load imb.: force 19.3% Step Time Lambda 18611500 372230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16770e+03 1.23991e+04 2.84055e+01 5.15185e+01 -9.14066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51139e+04 -1.53715e+04 -1.26245e+05 3.17470e+04 -9.44983e+04 Temperature Pressure (bar) Constr. rmsd 3.03675e+02 3.12425e+01 1.89306e-04 DD step 18611999 load imb.: force 19.6% Step Time Lambda 18612000 372240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07479e+03 1.23383e+04 4.11422e+01 6.14148e+01 -9.13721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50835e+04 -1.54166e+04 -1.26357e+05 3.13461e+04 -9.50105e+04 Temperature Pressure (bar) Constr. rmsd 2.99841e+02 -1.80619e+00 1.92050e-04 DD step 18612499 load imb.: force 21.0% Step Time Lambda 18612500 372250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95791e+03 1.23276e+04 3.06593e+01 4.54227e+01 -9.12550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46020e+04 -1.52140e+04 -1.25709e+05 3.16193e+04 -9.40901e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 -1.94312e+00 2.06586e-04 DD step 18612999 load imb.: force 18.3% Step Time Lambda 18613000 372260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06486e+03 1.24747e+04 3.62308e+01 4.16186e+01 -9.11846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51979e+04 -1.53163e+04 -1.26081e+05 3.08963e+04 -9.51852e+04 Temperature Pressure (bar) Constr. rmsd 2.95538e+02 -2.07167e+01 1.94005e-04 DD step 18613499 load imb.: force 20.1% Step Time Lambda 18613500 372270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01972e+03 1.22180e+04 4.54042e+01 6.73339e+01 -9.12488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53149e+04 -1.53287e+04 -1.26542e+05 3.14538e+04 -9.50881e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 3.93636e+01 1.89959e-04 DD step 18613999 load imb.: force 24.1% Step Time Lambda 18614000 372280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08910e+03 1.21727e+04 2.54526e+01 6.18703e+01 -9.07910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53698e+04 -1.53764e+04 -1.26188e+05 3.15199e+04 -9.46681e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 1.53702e+01 2.05801e-04 DD step 18614499 load imb.: force 21.8% Step Time Lambda 18614500 372290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90437e+03 1.22805e+04 3.46095e+01 3.29205e+01 -9.12561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48358e+04 -1.53129e+04 -1.26152e+05 3.11647e+04 -9.49877e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 -3.77237e+01 1.98002e-04 DD step 18614999 load imb.: force 19.1% Step Time Lambda 18615000 372300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90651e+03 1.24982e+04 2.54071e+01 4.34552e+01 -9.07116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54904e+04 -1.54322e+04 -1.26161e+05 3.13717e+04 -9.47889e+04 Temperature Pressure (bar) Constr. rmsd 3.00085e+02 -1.74658e+00 2.19407e-04 DD step 18615499 load imb.: force 17.6% Step Time Lambda 18615500 372310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98931e+03 1.22977e+04 3.25724e+01 5.60212e+01 -9.15809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50900e+04 -1.52837e+04 -1.26579e+05 3.12640e+04 -9.53151e+04 Temperature Pressure (bar) Constr. rmsd 2.99055e+02 1.01878e+01 2.17877e-04 DD step 18615999 load imb.: force 18.0% Step Time Lambda 18616000 372320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02332e+03 1.23266e+04 4.13400e+01 8.04371e+01 -9.15832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43541e+04 -1.52510e+04 -1.25717e+05 3.14483e+04 -9.42682e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 -1.48750e+01 1.98641e-04 DD step 18616499 load imb.: force 17.6% Step Time Lambda 18616500 372330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26674e+03 1.21666e+04 2.43024e+01 6.87664e+01 -9.11352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51937e+04 -1.53005e+04 -1.26103e+05 3.16585e+04 -9.44446e+04 Temperature Pressure (bar) Constr. rmsd 3.02829e+02 6.71669e+01 2.19072e-04 DD step 18616999 load imb.: force 17.9% Step Time Lambda 18617000 372340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93457e+03 1.20107e+04 2.67384e+01 5.74661e+01 -9.10346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46792e+04 -1.51187e+04 -1.25803e+05 3.13066e+04 -9.44963e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 2.07584e+01 1.92498e-04 DD step 18617499 load imb.: force 18.2% Step Time Lambda 18617500 372350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03544e+03 1.20306e+04 2.63576e+01 6.77150e+01 -9.09469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47275e+04 -1.51626e+04 -1.25677e+05 3.19334e+04 -9.37435e+04 Temperature Pressure (bar) Constr. rmsd 3.05459e+02 5.21365e+01 1.93394e-04 DD step 18617999 load imb.: force 20.9% Step Time Lambda 18618000 372360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16908e+03 1.20653e+04 2.10433e+01 7.55409e+01 -9.11990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47430e+04 -1.52260e+04 -1.25837e+05 3.16581e+04 -9.41789e+04 Temperature Pressure (bar) Constr. rmsd 3.02825e+02 -3.88478e+01 2.03277e-04 DD step 18618499 load imb.: force 17.2% Step Time Lambda 18618500 372370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07957e+03 1.21742e+04 3.67124e+01 7.39759e+01 -9.13137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47704e+04 -1.51587e+04 -1.25878e+05 3.16115e+04 -9.42669e+04 Temperature Pressure (bar) Constr. rmsd 3.02379e+02 -7.42824e+00 1.97767e-04 DD step 18618999 load imb.: force 19.6% Step Time Lambda 18619000 372380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08750e+03 1.23787e+04 2.53641e+01 2.52340e+01 -9.16628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52169e+04 -1.54092e+04 -1.26772e+05 3.14621e+04 -9.53101e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 -9.24267e+00 2.00547e-04 DD step 18619499 load imb.: force 21.4% Step Time Lambda 18619500 372390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24269e+03 1.25496e+04 2.46075e+01 8.03448e+01 -9.10863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51883e+04 -1.54375e+04 -1.25815e+05 3.17577e+04 -9.40571e+04 Temperature Pressure (bar) Constr. rmsd 3.03778e+02 7.56894e+01 1.92369e-04 DD step 18619999 load imb.: force 22.3% Step Time Lambda 18620000 372400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92731e+03 1.21729e+04 3.15549e+01 5.64384e+01 -9.15875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45657e+04 -1.50823e+04 -1.26047e+05 3.16531e+04 -9.43942e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 1.05592e+01 2.03146e-04 DD step 18620499 load imb.: force 20.4% Step Time Lambda 18620500 372410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19061e+03 1.23916e+04 2.94069e+01 5.49575e+01 -9.11900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49655e+04 -1.52915e+04 -1.25780e+05 3.13555e+04 -9.44248e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 -5.12903e+01 1.98723e-04 DD step 18620999 load imb.: force 19.5% Step Time Lambda 18621000 372420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07931e+03 1.22566e+04 3.97060e+01 6.65929e+01 -9.15368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45527e+04 -1.53317e+04 -1.25979e+05 3.15635e+04 -9.44155e+04 Temperature Pressure (bar) Constr. rmsd 3.01920e+02 -6.09352e+01 1.90203e-04 DD step 18621499 load imb.: force 18.7% Step Time Lambda 18621500 372430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22369e+03 1.22145e+04 3.56005e+01 3.54041e+01 -9.13895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46896e+04 -1.52081e+04 -1.25778e+05 3.13486e+04 -9.44294e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 4.30744e+01 2.05048e-04 DD step 18621999 load imb.: force 20.8% Step Time Lambda 18622000 372440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98226e+03 1.22735e+04 2.24333e+01 5.80999e+01 -9.10246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44788e+04 -1.52882e+04 -1.25455e+05 3.17091e+04 -9.37461e+04 Temperature Pressure (bar) Constr. rmsd 3.03313e+02 -3.61928e+01 2.06152e-04 DD step 18622499 load imb.: force 17.9% Step Time Lambda 18622500 372450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03222e+03 1.22371e+04 2.04175e+01 5.56131e+01 -9.09486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47935e+04 -1.52279e+04 -1.25625e+05 3.13389e+04 -9.42858e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 1.82538e+01 2.00374e-04 DD step 18622999 load imb.: force 21.1% Step Time Lambda 18623000 372460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94348e+03 1.20134e+04 2.37390e+01 6.03075e+01 -9.12480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43534e+04 -1.51257e+04 -1.25686e+05 3.18628e+04 -9.38233e+04 Temperature Pressure (bar) Constr. rmsd 3.04784e+02 -3.87711e+01 2.07404e-04 DD step 18623499 load imb.: force 19.8% Step Time Lambda 18623500 372470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07164e+03 1.22905e+04 1.47691e+01 4.29023e+01 -9.05366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49113e+04 -1.52157e+04 -1.25244e+05 3.09113e+04 -9.43325e+04 Temperature Pressure (bar) Constr. rmsd 2.95681e+02 -3.87992e+01 1.94580e-04 DD step 18623999 load imb.: force 19.4% Step Time Lambda 18624000 372480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95433e+03 1.22540e+04 3.71488e+01 6.13845e+01 -9.14010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47777e+04 -1.52386e+04 -1.26110e+05 3.15723e+04 -9.45381e+04 Temperature Pressure (bar) Constr. rmsd 3.02004e+02 -9.41639e+01 1.97633e-04 DD step 18624499 load imb.: force 21.6% Step Time Lambda 18624500 372490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10562e+03 1.24004e+04 2.36243e+01 6.58931e+01 -9.11702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49665e+04 -1.52859e+04 -1.25827e+05 3.10537e+04 -9.47734e+04 Temperature Pressure (bar) Constr. rmsd 2.97044e+02 1.22381e+01 1.93981e-04 DD step 18624999 load imb.: force 21.3% Step Time Lambda 18625000 372500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20284e+03 1.22426e+04 2.96395e+01 5.78759e+01 -9.08646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49246e+04 -1.53008e+04 -1.25557e+05 3.15539e+04 -9.40031e+04 Temperature Pressure (bar) Constr. rmsd 3.01828e+02 3.94489e+01 1.93632e-04 DD step 18625499 load imb.: force 20.1% Step Time Lambda 18625500 372510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96960e+03 1.22519e+04 3.26506e+01 5.26026e+01 -9.14800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52959e+04 -1.52242e+04 -1.26693e+05 3.12788e+04 -9.54145e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 7.03403e+00 1.95334e-04 DD step 18625999 load imb.: force 23.8% Step Time Lambda 18626000 372520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90445e+03 1.22360e+04 2.30360e+01 7.98925e+01 -9.08273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49110e+04 -1.52510e+04 -1.25746e+05 3.14750e+04 -9.42708e+04 Temperature Pressure (bar) Constr. rmsd 3.01074e+02 7.00526e+01 1.89143e-04 DD step 18626499 load imb.: force 19.2% Step Time Lambda 18626500 372530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83646e+03 1.22567e+04 3.72678e+01 6.05909e+01 -9.08913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46173e+04 -1.51666e+04 -1.25484e+05 3.14471e+04 -9.40370e+04 Temperature Pressure (bar) Constr. rmsd 3.00807e+02 -3.69242e+01 1.91741e-04 DD step 18626999 load imb.: force 16.7% Step Time Lambda 18627000 372540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96788e+03 1.24462e+04 2.46398e+01 6.66560e+01 -9.14361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46370e+04 -1.52210e+04 -1.25789e+05 3.17713e+04 -9.40173e+04 Temperature Pressure (bar) Constr. rmsd 3.03908e+02 -1.28856e+02 2.12810e-04 DD step 18627499 load imb.: force 18.4% Step Time Lambda 18627500 372550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23175e+03 1.22417e+04 2.86320e+01 6.57654e+01 -9.12959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46705e+04 -1.53434e+04 -1.25742e+05 3.11495e+04 -9.45925e+04 Temperature Pressure (bar) Constr. rmsd 2.97960e+02 1.23185e+01 1.94784e-04 DD step 18627999 load imb.: force 20.9% Step Time Lambda 18628000 372560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03721e+03 1.20518e+04 2.21762e+01 6.61007e+01 -9.08050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48373e+04 -1.52400e+04 -1.25705e+05 3.08751e+04 -9.48299e+04 Temperature Pressure (bar) Constr. rmsd 2.95335e+02 1.34589e+02 1.88717e-04 DD step 18628499 load imb.: force 18.7% Step Time Lambda 18628500 372570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01340e+03 1.24698e+04 3.51021e+01 7.99896e+01 -9.09479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51879e+04 -1.53678e+04 -1.25905e+05 3.15164e+04 -9.43888e+04 Temperature Pressure (bar) Constr. rmsd 3.01470e+02 -2.34770e+01 1.94785e-04 DD step 18628999 load imb.: force 17.6% Step Time Lambda 18629000 372580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06494e+03 1.22504e+04 4.70577e+01 3.09284e+01 -9.08021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45230e+04 -1.53034e+04 -1.25235e+05 3.13864e+04 -9.38488e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 -6.21768e+01 1.95026e-04 DD step 18629499 load imb.: force 16.4% Step Time Lambda 18629500 372590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24584e+03 1.20089e+04 2.31487e+01 8.55262e+01 -9.10603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49598e+04 -1.51893e+04 -1.25846e+05 3.10529e+04 -9.47931e+04 Temperature Pressure (bar) Constr. rmsd 2.97036e+02 6.16817e+01 1.96418e-04 DD step 18629999 load imb.: force 19.4% Step Time Lambda 18630000 372600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14087e+03 1.22476e+04 3.85792e+01 6.44749e+01 -9.12261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53084e+04 -1.53674e+04 -1.26410e+05 3.16957e+04 -9.47146e+04 Temperature Pressure (bar) Constr. rmsd 3.03185e+02 3.15358e+01 1.98503e-04 DD step 18630499 load imb.: force 17.5% Step Time Lambda 18630500 372610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11544e+03 1.23164e+04 2.45039e+01 4.85910e+01 -9.12884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46261e+04 -1.53332e+04 -1.25743e+05 3.15619e+04 -9.41809e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 1.44834e+01 2.01160e-04 DD step 18630999 load imb.: force 18.6% Step Time Lambda 18631000 372620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08157e+03 1.22051e+04 3.06279e+01 5.64844e+01 -9.07659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45323e+04 -1.51623e+04 -1.25087e+05 3.05446e+04 -9.45421e+04 Temperature Pressure (bar) Constr. rmsd 2.92174e+02 -8.26575e+01 1.93642e-04 DD step 18631499 load imb.: force 21.0% Step Time Lambda 18631500 372630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07010e+03 1.21244e+04 3.75674e+01 5.74411e+01 -9.11721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50843e+04 -1.52234e+04 -1.26190e+05 3.15421e+04 -9.46482e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 1.32668e+02 2.03492e-04 DD step 18631999 load imb.: force 17.8% Step Time Lambda 18632000 372640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20994e+03 1.22737e+04 2.76849e+01 5.46599e+01 -9.11341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47330e+04 -1.54430e+04 -1.25744e+05 3.17093e+04 -9.40349e+04 Temperature Pressure (bar) Constr. rmsd 3.03315e+02 9.90630e+00 1.94483e-04 DD step 18632499 load imb.: force 21.5% Step Time Lambda 18632500 372650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89379e+03 1.22709e+04 3.43036e+01 7.73513e+01 -9.06658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49007e+04 -1.53228e+04 -1.25613e+05 3.15958e+04 -9.40171e+04 Temperature Pressure (bar) Constr. rmsd 3.02229e+02 -9.58852e+01 1.94484e-04 DD step 18632999 load imb.: force 22.6% Step Time Lambda 18633000 372660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04719e+03 1.23629e+04 2.79473e+01 6.17040e+01 -9.13105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51555e+04 -1.54052e+04 -1.26371e+05 3.11610e+04 -9.52105e+04 Temperature Pressure (bar) Constr. rmsd 2.98070e+02 -4.95311e+01 1.93366e-04 DD step 18633499 load imb.: force 22.9% Step Time Lambda 18633500 372670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99886e+03 1.22786e+04 2.40461e+01 4.46891e+01 -9.13888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47997e+04 -1.53173e+04 -1.26160e+05 3.11895e+04 -9.49700e+04 Temperature Pressure (bar) Constr. rmsd 2.98343e+02 3.36926e+01 2.09552e-04 DD step 18633999 load imb.: force 20.1% Step Time Lambda 18634000 372680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87806e+03 1.23159e+04 1.97523e+01 6.13970e+01 -9.12556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49758e+04 -1.52214e+04 -1.26178e+05 3.10059e+04 -9.51718e+04 Temperature Pressure (bar) Constr. rmsd 2.96587e+02 -1.44529e+01 1.94689e-04 DD step 18634499 load imb.: force 19.5% Step Time Lambda 18634500 372690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20700e+03 1.22716e+04 2.91277e+01 5.37096e+01 -9.09045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48230e+04 -1.54197e+04 -1.25586e+05 3.16281e+04 -9.39576e+04 Temperature Pressure (bar) Constr. rmsd 3.02538e+02 -1.87408e+01 1.86373e-04 DD step 18634999 load imb.: force 18.5% Step Time Lambda 18635000 372700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99776e+03 1.22092e+04 3.33650e+01 7.47244e+01 -9.07588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50419e+04 -1.53412e+04 -1.25827e+05 3.13886e+04 -9.44382e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 -3.67349e+00 1.95472e-04 DD step 18635499 load imb.: force 19.8% Step Time Lambda 18635500 372710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19458e+03 1.20916e+04 4.65754e+01 6.59568e+01 -9.10954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44295e+04 -1.52222e+04 -1.25349e+05 3.16279e+04 -9.37206e+04 Temperature Pressure (bar) Constr. rmsd 3.02537e+02 2.49289e+01 1.85956e-04 DD step 18635999 load imb.: force 20.0% Step Time Lambda 18636000 372720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10374e+03 1.20020e+04 3.75910e+01 7.11352e+01 -9.11327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47791e+04 -1.51273e+04 -1.25825e+05 3.12295e+04 -9.45951e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 -2.46693e+01 1.98984e-04 DD step 18636499 load imb.: force 17.7% Step Time Lambda 18636500 372730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11070e+03 1.22000e+04 2.22386e+01 7.39108e+01 -9.13876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51754e+04 -1.53411e+04 -1.26497e+05 3.15344e+04 -9.49628e+04 Temperature Pressure (bar) Constr. rmsd 3.01642e+02 -3.11484e+01 2.01558e-04 DD step 18636999 load imb.: force 18.9% Step Time Lambda 18637000 372740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06779e+03 1.21229e+04 2.83301e+01 5.88019e+01 -9.11858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35977e+04 -1.50514e+04 -1.24557e+05 3.08598e+04 -9.36973e+04 Temperature Pressure (bar) Constr. rmsd 2.95189e+02 3.95918e+00 1.93663e-04 DD step 18637499 load imb.: force 16.7% Step Time Lambda 18637500 372750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22167e+03 1.22583e+04 1.17921e+01 7.77870e+01 -9.17383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48757e+04 -1.53953e+04 -1.26440e+05 3.14334e+04 -9.50062e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 -4.64132e+01 1.95486e-04 DD step 18637999 load imb.: force 21.1% Step Time Lambda 18638000 372760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28343e+03 1.21539e+04 2.54671e+01 5.65333e+01 -9.10332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48951e+04 -1.51653e+04 -1.25574e+05 3.07908e+04 -9.47836e+04 Temperature Pressure (bar) Constr. rmsd 2.94529e+02 -2.04182e+01 1.84549e-04 DD step 18638499 load imb.: force 17.3% Step Time Lambda 18638500 372770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06903e+03 1.23652e+04 2.43449e+01 6.94711e+01 -9.10970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50352e+04 -1.52459e+04 -1.25850e+05 3.16682e+04 -9.41818e+04 Temperature Pressure (bar) Constr. rmsd 3.02922e+02 -2.48518e+01 2.01718e-04 DD step 18638999 load imb.: force 18.7% Step Time Lambda 18639000 372780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12830e+03 1.23329e+04 2.38408e+01 5.28239e+01 -9.06477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49205e+04 -1.55018e+04 -1.25532e+05 3.16792e+04 -9.38530e+04 Temperature Pressure (bar) Constr. rmsd 3.03027e+02 -4.59850e+01 1.94512e-04 DD step 18639499 load imb.: force 21.2% Step Time Lambda 18639500 372790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29276e+03 1.22845e+04 1.64146e+01 6.82204e+01 -9.09654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47312e+04 -1.53571e+04 -1.25392e+05 3.15517e+04 -9.38402e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 4.99298e+01 2.03224e-04 DD step 18639999 load imb.: force 18.0% Step Time Lambda 18640000 372800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26840e+03 1.21385e+04 2.63753e+01 5.02395e+01 -9.07465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43797e+04 -1.52992e+04 -1.24942e+05 3.12239e+04 -9.37180e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 -5.13914e+00 2.00943e-04 DD step 18640499 load imb.: force 19.3% Step Time Lambda 18640500 372810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09533e+03 1.23659e+04 1.78908e+01 5.82638e+01 -9.13566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48404e+04 -1.52913e+04 -1.25951e+05 3.18760e+04 -9.40749e+04 Temperature Pressure (bar) Constr. rmsd 3.04910e+02 1.33508e+01 2.04690e-04 DD step 18640999 load imb.: force 24.5% Step Time Lambda 18641000 372820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00151e+03 1.21881e+04 3.35585e+01 7.22154e+01 -9.13823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49773e+04 -1.52404e+04 -1.26305e+05 3.17343e+04 -9.45703e+04 Temperature Pressure (bar) Constr. rmsd 3.03554e+02 1.00619e+01 2.07827e-04 DD step 18641499 load imb.: force 19.1% Step Time Lambda 18641500 372830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08693e+03 1.23735e+04 2.34835e+01 5.22713e+01 -9.08302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54423e+04 -1.53560e+04 -1.26092e+05 3.10193e+04 -9.50730e+04 Temperature Pressure (bar) Constr. rmsd 2.96714e+02 8.53034e+00 1.99413e-04 DD step 18641999 load imb.: force 19.8% Step Time Lambda 18642000 372840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94649e+03 1.20749e+04 4.31044e+01 7.27945e+01 -9.11477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46334e+04 -1.51397e+04 -1.25783e+05 3.15206e+04 -9.42629e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 6.06062e+01 1.91003e-04 DD step 18642499 load imb.: force 21.4% Step Time Lambda 18642500 372850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21477e+03 1.23810e+04 2.93013e+01 6.71467e+01 -9.12449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55273e+04 -1.53686e+04 -1.26449e+05 3.17702e+04 -9.46783e+04 Temperature Pressure (bar) Constr. rmsd 3.03898e+02 -7.46061e+01 1.87294e-04 DD step 18642999 load imb.: force 20.5% Step Time Lambda 18643000 372860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98989e+03 1.24973e+04 3.24882e+01 6.35763e+01 -9.06582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55561e+04 -1.53396e+04 -1.25971e+05 3.13971e+04 -9.45735e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 -7.75992e+01 1.97693e-04 DD step 18643499 load imb.: force 18.2% Step Time Lambda 18643500 372870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02318e+03 1.22184e+04 3.44987e+01 7.15255e+01 -9.09835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49334e+04 -1.51514e+04 -1.25721e+05 3.15882e+04 -9.41325e+04 Temperature Pressure (bar) Constr. rmsd 3.02156e+02 2.62086e+01 2.06709e-04 DD step 18643999 load imb.: force 19.6% Step Time Lambda 18644000 372880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09373e+03 1.21071e+04 2.99862e+01 4.58309e+01 -9.10302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43684e+04 -1.52701e+04 -1.25392e+05 3.12145e+04 -9.41775e+04 Temperature Pressure (bar) Constr. rmsd 2.98582e+02 2.27590e+01 1.93354e-04 DD step 18644499 load imb.: force 18.3% Step Time Lambda 18644500 372890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13842e+03 1.22042e+04 2.15728e+01 6.11183e+01 -9.12348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44481e+04 -1.51916e+04 -1.25449e+05 3.16255e+04 -9.38237e+04 Temperature Pressure (bar) Constr. rmsd 3.02513e+02 2.35526e+01 1.95081e-04 DD step 18644999 load imb.: force 20.0% Step Time Lambda 18645000 372900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14785e+03 1.22894e+04 2.79316e+01 5.30136e+01 -9.10091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47517e+04 -1.53082e+04 -1.25551e+05 3.17546e+04 -9.37962e+04 Temperature Pressure (bar) Constr. rmsd 3.03748e+02 3.03732e+01 2.01062e-04 DD step 18645499 load imb.: force 20.2% Step Time Lambda 18645500 372910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20046e+03 1.23457e+04 2.93903e+01 5.96880e+01 -9.16523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52273e+04 -1.54204e+04 -1.26665e+05 3.15087e+04 -9.51561e+04 Temperature Pressure (bar) Constr. rmsd 3.01396e+02 -7.56477e+01 2.11137e-04 DD step 18645999 load imb.: force 19.2% Step Time Lambda 18646000 372920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17716e+03 1.21120e+04 3.02220e+01 4.32123e+01 -9.15064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47037e+04 -1.51952e+04 -1.26043e+05 3.15530e+04 -9.44897e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 -1.43445e+01 1.98514e-04 DD step 18646499 load imb.: force 17.2% Step Time Lambda 18646500 372930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13033e+03 1.22349e+04 2.20098e+01 7.15523e+01 -9.15162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49601e+04 -1.53428e+04 -1.26360e+05 3.12481e+04 -9.51122e+04 Temperature Pressure (bar) Constr. rmsd 2.98903e+02 8.38015e+01 1.85164e-04 DD step 18646999 load imb.: force 19.9% Step Time Lambda 18647000 372940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31464e+03 1.25002e+04 2.40722e+01 6.59339e+01 -9.12674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50430e+04 -1.54563e+04 -1.25862e+05 3.13762e+04 -9.44857e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 -9.28522e+01 1.91180e-04 DD step 18647499 load imb.: force 17.8% Step Time Lambda 18647500 372950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98826e+03 1.22703e+04 3.16522e+01 5.50129e+01 -9.09851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51573e+04 -1.53808e+04 -1.26178e+05 3.12184e+04 -9.49596e+04 Temperature Pressure (bar) Constr. rmsd 2.98619e+02 8.82944e+01 1.94357e-04 DD step 18647999 load imb.: force 16.5% Step Time Lambda 18648000 372960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42685e+03 1.21728e+04 2.02049e+01 6.16394e+01 -9.13203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52390e+04 -1.54908e+04 -1.26369e+05 3.13697e+04 -9.49990e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 -4.29832e+01 1.92422e-04 DD step 18648499 load imb.: force 18.7% Step Time Lambda 18648500 372970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94583e+03 1.23012e+04 3.13187e+01 8.69633e+01 -9.11319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43367e+04 -1.53729e+04 -1.25476e+05 3.11697e+04 -9.43065e+04 Temperature Pressure (bar) Constr. rmsd 2.98154e+02 4.26169e+01 1.90067e-04 DD step 18648999 load imb.: force 17.9% Step Time Lambda 18649000 372980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07106e+03 1.20320e+04 2.74609e+01 8.79902e+01 -9.12705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43385e+04 -1.51929e+04 -1.25583e+05 3.10991e+04 -9.44842e+04 Temperature Pressure (bar) Constr. rmsd 2.97478e+02 -1.21452e+01 1.96175e-04 DD step 18649499 load imb.: force 17.7% Step Time Lambda 18649500 372990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02413e+03 1.21278e+04 1.44385e+01 4.63119e+01 -9.08412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47239e+04 -1.52512e+04 -1.25604e+05 3.15838e+04 -9.40198e+04 Temperature Pressure (bar) Constr. rmsd 3.02114e+02 1.48647e+01 2.06690e-04 DD step 18649999 load imb.: force 18.2% Step Time Lambda 18650000 373000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42852e+03 1.22625e+04 2.78990e+01 6.09327e+01 -9.09645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51144e+04 -1.53796e+04 -1.25679e+05 3.17250e+04 -9.39536e+04 Temperature Pressure (bar) Constr. rmsd 3.03465e+02 -3.31460e+00 1.98348e-04 DD step 18650499 load imb.: force 20.1% Step Time Lambda 18650500 373010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96830e+03 1.22686e+04 3.30761e+01 5.17816e+01 -9.11492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48414e+04 -1.52869e+04 -1.25956e+05 3.13909e+04 -9.45649e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 1.53391e+01 1.93763e-04 DD step 18650999 load imb.: force 23.4% Step Time Lambda 18651000 373020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07945e+03 1.23494e+04 2.98385e+01 5.91038e+01 -9.08698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56343e+04 -1.54226e+04 -1.26409e+05 3.13278e+04 -9.50811e+04 Temperature Pressure (bar) Constr. rmsd 2.99666e+02 -1.22512e+00 2.01482e-04 DD step 18651499 load imb.: force 20.8% Step Time Lambda 18651500 373030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20499e+03 1.23595e+04 2.66129e+01 6.98096e+01 -9.15937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45000e+04 -1.53512e+04 -1.25784e+05 3.19206e+04 -9.38633e+04 Temperature Pressure (bar) Constr. rmsd 3.05337e+02 2.33192e+01 1.97017e-04 DD step 18651999 load imb.: force 20.8% Step Time Lambda 18652000 373040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09755e+03 1.23510e+04 3.60883e+01 7.07707e+01 -9.09412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48385e+04 -1.53044e+04 -1.25529e+05 3.13481e+04 -9.41806e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 -6.10064e+01 1.93648e-04 DD step 18652499 load imb.: force 17.2% Step Time Lambda 18652500 373050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27554e+03 1.21561e+04 3.03955e+01 4.37252e+01 -9.12329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45352e+04 -1.53380e+04 -1.25600e+05 3.14781e+04 -9.41222e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 -1.15698e+02 1.93597e-04 DD step 18652999 load imb.: force 18.3% Step Time Lambda 18653000 373060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11950e+03 1.22286e+04 3.11349e+01 6.29505e+01 -9.11164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49760e+04 -1.52620e+04 -1.25912e+05 3.13042e+04 -9.46081e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 4.27097e+01 1.87170e-04 DD step 18653499 load imb.: force 21.4% Step Time Lambda 18653500 373070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00574e+03 1.22721e+04 3.06057e+01 7.01903e+01 -9.14085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47386e+04 -1.50964e+04 -1.25865e+05 3.13928e+04 -9.44721e+04 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 6.44697e+01 1.95889e-04 DD step 18653999 load imb.: force 22.4% Step Time Lambda 18654000 373080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14832e+03 1.22241e+04 1.41331e+01 5.33497e+01 -9.11808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52328e+04 -1.52459e+04 -1.26219e+05 3.11144e+04 -9.51051e+04 Temperature Pressure (bar) Constr. rmsd 2.97624e+02 5.73610e+01 1.93778e-04 DD step 18654499 load imb.: force 20.2% Step Time Lambda 18654500 373090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92766e+03 1.25523e+04 2.52606e+01 9.07608e+01 -9.14847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51902e+04 -1.53310e+04 -1.26410e+05 3.21401e+04 -9.42698e+04 Temperature Pressure (bar) Constr. rmsd 3.07436e+02 -6.12411e+00 2.03998e-04 DD step 18654999 load imb.: force 21.0% Step Time Lambda 18655000 373100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14283e+03 1.22557e+04 3.61331e+01 5.72909e+01 -9.12905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50072e+04 -1.53603e+04 -1.26166e+05 3.14421e+04 -9.47239e+04 Temperature Pressure (bar) Constr. rmsd 3.00759e+02 -1.54828e+01 1.93810e-04 DD step 18655499 load imb.: force 16.8% Step Time Lambda 18655500 373110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28963e+03 1.25348e+04 2.56684e+01 6.09861e+01 -9.12786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46828e+04 -1.54127e+04 -1.25463e+05 3.08351e+04 -9.46279e+04 Temperature Pressure (bar) Constr. rmsd 2.94952e+02 -7.97259e+01 1.98588e-04 DD step 18655999 load imb.: force 18.5% Step Time Lambda 18656000 373120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15511e+03 1.23213e+04 2.62890e+01 6.72071e+01 -9.14546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44730e+04 -1.53777e+04 -1.25735e+05 3.13820e+04 -9.43534e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 -1.00878e+02 1.89144e-04 DD step 18656499 load imb.: force 17.8% Step Time Lambda 18656500 373130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17124e+03 1.23615e+04 2.18933e+01 6.48715e+01 -9.12273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48615e+04 -1.53545e+04 -1.25824e+05 3.11073e+04 -9.47165e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 7.39042e+01 1.78511e-04 DD step 18656999 load imb.: force 19.4% Step Time Lambda 18657000 373140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95989e+03 1.22013e+04 1.40349e+01 5.21649e+01 -9.14040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42329e+04 -1.51083e+04 -1.25518e+05 3.10862e+04 -9.44317e+04 Temperature Pressure (bar) Constr. rmsd 2.97355e+02 -1.39066e+01 1.90640e-04 DD step 18657499 load imb.: force 27.0% Step Time Lambda 18657500 373150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14613e+03 1.22597e+04 3.99664e+01 7.29254e+01 -9.16114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46165e+04 -1.51751e+04 -1.25884e+05 3.11006e+04 -9.47836e+04 Temperature Pressure (bar) Constr. rmsd 2.97492e+02 -5.49422e+01 1.79242e-04 DD step 18657999 load imb.: force 17.4% Step Time Lambda 18658000 373160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95175e+03 1.19699e+04 2.42095e+01 7.98303e+01 -9.08384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44099e+04 -1.50478e+04 -1.25270e+05 3.14153e+04 -9.38551e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 -4.27096e+01 1.92037e-04 DD step 18658499 load imb.: force 20.6% Step Time Lambda 18658500 373170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11595e+03 1.22985e+04 4.51796e+01 5.70645e+01 -9.08585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52408e+04 -1.52650e+04 -1.25848e+05 3.16807e+04 -9.41669e+04 Temperature Pressure (bar) Constr. rmsd 3.03041e+02 8.58356e+01 1.98487e-04 DD step 18658999 load imb.: force 23.0% Step Time Lambda 18659000 373180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95744e+03 1.22080e+04 2.73153e+01 7.68775e+01 -9.07512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52360e+04 -1.51127e+04 -1.25830e+05 3.13989e+04 -9.44314e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 1.03835e+02 1.90863e-04 DD step 18659499 load imb.: force 17.6% Step Time Lambda 18659500 373190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01263e+03 1.22344e+04 3.48914e+01 5.86730e+01 -9.08358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43518e+04 -1.53322e+04 -1.25179e+05 3.11471e+04 -9.40321e+04 Temperature Pressure (bar) Constr. rmsd 2.97938e+02 5.99422e+01 1.88609e-04 DD step 18659999 load imb.: force 23.9% Step Time Lambda 18660000 373200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03507e+03 1.21456e+04 3.24162e+01 6.08264e+01 -9.15115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48315e+04 -1.52714e+04 -1.26340e+05 3.07345e+04 -9.56060e+04 Temperature Pressure (bar) Constr. rmsd 2.93990e+02 1.17265e+02 1.92351e-04 DD step 18660499 load imb.: force 20.4% Step Time Lambda 18660500 373210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98380e+03 1.23428e+04 3.74266e+01 5.76749e+01 -9.14378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47152e+04 -1.52057e+04 -1.25937e+05 3.14056e+04 -9.45315e+04 Temperature Pressure (bar) Constr. rmsd 3.00410e+02 -2.72912e+01 1.89499e-04 DD step 18660999 load imb.: force 20.9% Step Time Lambda 18661000 373220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08788e+03 1.22661e+04 4.20482e+01 6.74158e+01 -9.10054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49736e+04 -1.53178e+04 -1.25833e+05 3.18572e+04 -9.39762e+04 Temperature Pressure (bar) Constr. rmsd 3.04730e+02 6.18877e+01 2.03253e-04 DD step 18661499 load imb.: force 19.8% Step Time Lambda 18661500 373230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89758e+03 1.22982e+04 2.50421e+01 6.81483e+01 -9.07925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48525e+04 -1.52226e+04 -1.25579e+05 3.08339e+04 -9.47448e+04 Temperature Pressure (bar) Constr. rmsd 2.94941e+02 2.33744e+01 1.91144e-04 DD step 18661999 load imb.: force 16.6% Step Time Lambda 18662000 373240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12179e+03 1.23475e+04 3.17148e+01 7.72064e+01 -9.05846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49383e+04 -1.52070e+04 -1.25152e+05 3.13893e+04 -9.37624e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 1.07185e+02 1.93238e-04 DD step 18662499 load imb.: force 18.6% Step Time Lambda 18662500 373250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31521e+03 1.22231e+04 2.66874e+01 6.18945e+01 -9.13576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42850e+04 -1.53189e+04 -1.25335e+05 3.15879e+04 -9.37466e+04 Temperature Pressure (bar) Constr. rmsd 3.02154e+02 1.25065e+01 1.98212e-04 DD step 18662999 load imb.: force 18.7% Step Time Lambda 18663000 373260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84276e+03 1.24889e+04 2.80934e+01 5.15346e+01 -9.07560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45174e+04 -1.52646e+04 -1.25127e+05 3.15203e+04 -9.36064e+04 Temperature Pressure (bar) Constr. rmsd 3.01507e+02 -1.59765e+02 2.01892e-04 DD step 18663499 load imb.: force 19.9% Step Time Lambda 18663500 373270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07108e+03 1.23678e+04 3.03061e+01 6.85443e+01 -9.11032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48504e+04 -1.53243e+04 -1.25740e+05 3.12268e+04 -9.45135e+04 Temperature Pressure (bar) Constr. rmsd 2.98699e+02 -2.23422e+01 2.03860e-04 DD step 18663999 load imb.: force 18.7% Step Time Lambda 18664000 373280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20250e+03 1.22177e+04 3.28923e+01 4.95716e+01 -9.08890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48628e+04 -1.52924e+04 -1.25542e+05 3.11685e+04 -9.43730e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 -4.35818e+01 2.03901e-04 DD step 18664499 load imb.: force 22.0% Step Time Lambda 18664500 373290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20121e+03 1.24009e+04 2.79342e+01 8.61663e+01 -9.12996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54431e+04 -1.54087e+04 -1.26435e+05 3.17025e+04 -9.47327e+04 Temperature Pressure (bar) Constr. rmsd 3.03250e+02 9.77962e+00 2.10046e-04 DD step 18664999 load imb.: force 18.7% Step Time Lambda 18665000 373300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10420e+03 1.23099e+04 2.79430e+01 7.92396e+01 -9.12101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49169e+04 -1.53706e+04 -1.25976e+05 3.11945e+04 -9.47820e+04 Temperature Pressure (bar) Constr. rmsd 2.98390e+02 6.29006e+00 1.94969e-04 DD step 18665499 load imb.: force 21.4% Step Time Lambda 18665500 373310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20612e+03 1.21512e+04 3.44713e+01 6.26077e+01 -9.08975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43692e+04 -1.52107e+04 -1.25023e+05 3.13107e+04 -9.37122e+04 Temperature Pressure (bar) Constr. rmsd 2.99502e+02 7.42457e+01 1.96720e-04 DD step 18665999 load imb.: force 21.2% Step Time Lambda 18666000 373320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06830e+03 1.22064e+04 5.08767e+01 5.73402e+01 -9.12363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51691e+04 -1.51969e+04 -1.26219e+05 3.16406e+04 -9.45787e+04 Temperature Pressure (bar) Constr. rmsd 3.02658e+02 9.25775e+01 2.00957e-04 DD step 18666499 load imb.: force 18.9% Step Time Lambda 18666500 373330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95144e+03 1.22872e+04 3.00874e+01 9.38550e+01 -9.03824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52781e+04 -1.53778e+04 -1.25676e+05 3.12275e+04 -9.44482e+04 Temperature Pressure (bar) Constr. rmsd 2.98706e+02 4.50083e+01 1.92083e-04 DD step 18666999 load imb.: force 22.2% Step Time Lambda 18667000 373340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14239e+03 1.23193e+04 3.07641e+01 7.23168e+01 -9.09046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52552e+04 -1.52880e+04 -1.25883e+05 3.11978e+04 -9.46852e+04 Temperature Pressure (bar) Constr. rmsd 2.98422e+02 -3.50706e+01 2.01672e-04 DD step 18667499 load imb.: force 19.3% Step Time Lambda 18667500 373350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02808e+03 1.24711e+04 3.65178e+01 9.14885e+01 -9.10159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52184e+04 -1.53295e+04 -1.25937e+05 3.15482e+04 -9.43884e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 1.15222e+02 2.04629e-04 DD step 18667999 load imb.: force 20.7% Step Time Lambda 18668000 373360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93253e+03 1.23996e+04 4.64140e+01 6.79104e+01 -9.11362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48784e+04 -1.52064e+04 -1.25775e+05 3.14074e+04 -9.43672e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 3.88203e+01 2.00580e-04 DD step 18668499 load imb.: force 22.4% Step Time Lambda 18668500 373370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02312e+03 1.21375e+04 3.37822e+01 5.50193e+01 -9.09998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44888e+04 -1.52707e+04 -1.25510e+05 3.18245e+04 -9.36855e+04 Temperature Pressure (bar) Constr. rmsd 3.04416e+02 -2.16106e+01 1.92459e-04 DD step 18668999 load imb.: force 22.3% Step Time Lambda 18669000 373380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14212e+03 1.22844e+04 2.49227e+01 5.53211e+01 -9.11061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44348e+04 -1.52124e+04 -1.25247e+05 3.13697e+04 -9.38769e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 -7.08909e+01 1.99957e-04 DD step 18669499 load imb.: force 19.6% Step Time Lambda 18669500 373390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91986e+03 1.23124e+04 5.12158e+01 5.28265e+01 -9.14858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47293e+04 -1.51673e+04 -1.26046e+05 3.16013e+04 -9.44448e+04 Temperature Pressure (bar) Constr. rmsd 3.02281e+02 3.64947e+01 1.90704e-04 DD step 18669999 load imb.: force 18.5% Step Time Lambda 18670000 373400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00986e+03 1.24088e+04 3.91723e+01 6.72646e+01 -9.14419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50770e+04 -1.52656e+04 -1.26259e+05 3.13717e+04 -9.48876e+04 Temperature Pressure (bar) Constr. rmsd 3.00085e+02 -5.09098e+01 1.94573e-04 DD step 18670499 load imb.: force 20.6% Step Time Lambda 18670500 373410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03709e+03 1.21007e+04 3.19959e+01 5.44780e+01 -9.05429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44672e+04 -1.51758e+04 -1.24962e+05 3.12563e+04 -9.37053e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 -7.89248e+01 1.95473e-04 DD step 18670999 load imb.: force 20.1% Step Time Lambda 18671000 373420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01107e+03 1.20714e+04 2.49271e+01 5.63127e+01 -9.13089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48670e+04 -1.51529e+04 -1.26165e+05 3.12953e+04 -9.48698e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 2.78018e+00 1.95516e-04 DD step 18671499 load imb.: force 19.1% Step Time Lambda 18671500 373430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05384e+03 1.21748e+04 3.16520e+01 5.33097e+01 -9.10761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51206e+04 -1.52269e+04 -1.26110e+05 3.15420e+04 -9.45680e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 -3.31843e+01 1.96211e-04 DD step 18671999 load imb.: force 17.1% Step Time Lambda 18672000 373440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27052e+03 1.22486e+04 4.08208e+01 7.38321e+01 -9.05423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57668e+04 -1.54437e+04 -1.26119e+05 3.10643e+04 -9.50547e+04 Temperature Pressure (bar) Constr. rmsd 2.97145e+02 6.07720e+01 1.94536e-04 DD step 18672499 load imb.: force 20.0% Step Time Lambda 18672500 373450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99757e+03 1.22936e+04 2.69981e+01 6.62957e+01 -9.10926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49168e+04 -1.52204e+04 -1.25845e+05 3.09432e+04 -9.49020e+04 Temperature Pressure (bar) Constr. rmsd 2.95987e+02 -3.12676e+01 1.85855e-04 DD step 18672999 load imb.: force 22.0% Step Time Lambda 18673000 373460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03708e+03 1.21612e+04 1.98685e+01 6.19029e+01 -9.12486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46710e+04 -1.53303e+04 -1.25970e+05 3.11659e+04 -9.48039e+04 Temperature Pressure (bar) Constr. rmsd 2.98117e+02 -4.01529e+01 1.90503e-04 DD step 18673499 load imb.: force 19.8% Step Time Lambda 18673500 373470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08266e+03 1.22951e+04 3.13396e+01 7.06274e+01 -9.08173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49153e+04 -1.53844e+04 -1.25637e+05 3.10343e+04 -9.46029e+04 Temperature Pressure (bar) Constr. rmsd 2.96859e+02 1.04754e+02 1.90484e-04 DD step 18673999 load imb.: force 20.5% Step Time Lambda 18674000 373480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94163e+03 1.21533e+04 2.34644e+01 5.74273e+01 -9.11159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42345e+04 -1.51110e+04 -1.25286e+05 3.11955e+04 -9.40901e+04 Temperature Pressure (bar) Constr. rmsd 2.98400e+02 -5.29960e+01 1.90700e-04 DD step 18674499 load imb.: force 22.6% Step Time Lambda 18674500 373490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88191e+03 1.19680e+04 3.41114e+01 5.04903e+01 -9.13999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44913e+04 -1.50443e+04 -1.26001e+05 3.15451e+04 -9.44559e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 1.18495e+01 1.97579e-04 DD step 18674999 load imb.: force 21.1% Step Time Lambda 18675000 373500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94785e+03 1.20762e+04 3.49095e+01 7.93985e+01 -9.05413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50175e+04 -1.51593e+04 -1.25580e+05 3.11508e+04 -9.44289e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 4.00765e+01 1.89029e-04 DD step 18675499 load imb.: force 17.2% Step Time Lambda 18675500 373510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07350e+03 1.22797e+04 2.54115e+01 7.06131e+01 -9.07024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50860e+04 -1.53288e+04 -1.25668e+05 3.14388e+04 -9.42292e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 -6.14240e+01 1.98595e-04 DD step 18675999 load imb.: force 18.1% Step Time Lambda 18676000 373520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03172e+03 1.23534e+04 2.92320e+01 5.19565e+01 -9.11324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47817e+04 -1.52487e+04 -1.25696e+05 3.17140e+04 -9.39825e+04 Temperature Pressure (bar) Constr. rmsd 3.03360e+02 -4.84520e+01 2.01414e-04 DD step 18676499 load imb.: force 20.1% Step Time Lambda 18676500 373530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98148e+03 1.20462e+04 2.94806e+01 6.71049e+01 -9.14623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47637e+04 -1.50915e+04 -1.26193e+05 3.16074e+04 -9.45858e+04 Temperature Pressure (bar) Constr. rmsd 3.02341e+02 3.24264e+01 1.89459e-04 DD step 18676999 load imb.: force 22.0% Step Time Lambda 18677000 373540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12656e+03 1.21231e+04 3.97755e+01 7.84727e+01 -9.14342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46556e+04 -1.52710e+04 -1.25993e+05 3.13549e+04 -9.46380e+04 Temperature Pressure (bar) Constr. rmsd 2.99925e+02 -1.36659e+01 1.90700e-04 DD step 18677499 load imb.: force 20.7% Step Time Lambda 18677500 373550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96017e+03 1.21397e+04 4.30581e+01 8.43185e+01 -9.14834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50085e+04 -1.50896e+04 -1.26354e+05 3.14413e+04 -9.49130e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 -2.08407e+01 2.05802e-04 DD step 18677999 load imb.: force 18.6% Step Time Lambda 18678000 373560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10462e+03 1.22477e+04 2.56322e+01 5.21796e+01 -9.06030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48781e+04 -1.53146e+04 -1.25366e+05 3.19386e+04 -9.34269e+04 Temperature Pressure (bar) Constr. rmsd 3.05508e+02 5.77738e+01 2.00365e-04 DD step 18678499 load imb.: force 19.4% Step Time Lambda 18678500 373570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08101e+03 1.24181e+04 2.96161e+01 6.73847e+01 -9.09246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48949e+04 -1.53919e+04 -1.25615e+05 3.14264e+04 -9.41888e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 2.91194e+01 2.05860e-04 DD step 18678999 load imb.: force 20.7% Step Time Lambda 18679000 373580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87041e+03 1.22518e+04 4.66748e+01 7.29308e+01 -9.14604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42026e+04 -1.51584e+04 -1.25580e+05 3.13871e+04 -9.41925e+04 Temperature Pressure (bar) Constr. rmsd 3.00233e+02 -4.20944e+00 1.98832e-04 DD step 18679499 load imb.: force 20.4% Step Time Lambda 18679500 373590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99407e+03 1.22608e+04 2.51403e+01 5.51912e+01 -9.13660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44813e+04 -1.51403e+04 -1.25652e+05 3.14293e+04 -9.42230e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 -3.36796e+01 1.89848e-04 DD step 18679999 load imb.: force 21.0% Step Time Lambda 18680000 373600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10380e+03 1.24258e+04 3.48629e+01 6.29391e+01 -9.14589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47385e+04 -1.53095e+04 -1.25880e+05 3.13145e+04 -9.45651e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 -6.56293e+01 1.97340e-04 DD step 18680499 load imb.: force 17.1% Step Time Lambda 18680500 373610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11157e+03 1.21165e+04 2.13489e+01 6.18155e+01 -9.11253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49312e+04 -1.52209e+04 -1.25966e+05 3.12179e+04 -9.47482e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 -5.62081e+00 1.86414e-04 DD step 18680999 load imb.: force 19.1% Step Time Lambda 18681000 373620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03656e+03 1.20668e+04 3.88448e+01 6.74569e+01 -9.11805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44997e+04 -1.52682e+04 -1.25739e+05 3.13799e+04 -9.43588e+04 Temperature Pressure (bar) Constr. rmsd 3.00164e+02 1.02453e+02 2.01990e-04 DD step 18681499 load imb.: force 22.5% Step Time Lambda 18681500 373630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88390e+03 1.20916e+04 4.05188e+01 7.43990e+01 -9.11667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48397e+04 -1.51012e+04 -1.26017e+05 3.09149e+04 -9.51022e+04 Temperature Pressure (bar) Constr. rmsd 2.95716e+02 6.28345e+01 1.98501e-04 DD step 18681999 load imb.: force 19.8% Step Time Lambda 18682000 373640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09118e+03 1.21737e+04 2.81938e+01 4.58523e+01 -9.15277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38324e+04 -1.50835e+04 -1.25105e+05 3.14018e+04 -9.37029e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 -9.71413e+01 1.99464e-04 DD step 18682499 load imb.: force 17.3% Step Time Lambda 18682500 373650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98951e+03 1.20071e+04 4.55517e+01 5.37079e+01 -9.12075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47103e+04 -1.50756e+04 -1.25897e+05 3.16157e+04 -9.42818e+04 Temperature Pressure (bar) Constr. rmsd 3.02419e+02 3.81125e+01 2.02648e-04 DD step 18682999 load imb.: force 21.1% Step Time Lambda 18683000 373660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09153e+03 1.20830e+04 4.67217e+01 5.70142e+01 -9.15100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46017e+04 -1.51608e+04 -1.25994e+05 3.17530e+04 -9.42412e+04 Temperature Pressure (bar) Constr. rmsd 3.03733e+02 3.78194e+01 1.89334e-04 DD step 18683499 load imb.: force 21.7% Step Time Lambda 18683500 373670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99471e+03 1.22970e+04 4.01724e+01 4.43118e+01 -9.09772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53267e+04 -1.53016e+04 -1.26229e+05 3.08425e+04 -9.53869e+04 Temperature Pressure (bar) Constr. rmsd 2.95024e+02 -3.50776e+01 1.94165e-04 DD step 18683999 load imb.: force 19.0% Step Time Lambda 18684000 373680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07911e+03 1.22828e+04 4.07093e+01 4.68538e+01 -9.14849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44056e+04 -1.53448e+04 -1.25786e+05 3.19127e+04 -9.38731e+04 Temperature Pressure (bar) Constr. rmsd 3.05261e+02 -3.38242e+01 1.98866e-04 DD step 18684499 load imb.: force 18.1% Step Time Lambda 18684500 373690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08012e+03 1.22077e+04 5.25544e+01 5.56906e+01 -9.11847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45375e+04 -1.52370e+04 -1.25563e+05 3.11277e+04 -9.44354e+04 Temperature Pressure (bar) Constr. rmsd 2.97752e+02 -9.24288e+01 1.82303e-04 DD step 18684999 load imb.: force 16.4% Step Time Lambda 18685000 373700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10247e+03 1.21959e+04 6.00000e+01 5.80547e+01 -9.09856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46434e+04 -1.51384e+04 -1.25351e+05 3.15682e+04 -9.37828e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 -7.08736e+01 1.98121e-04 DD step 18685499 load imb.: force 17.1% Step Time Lambda 18685500 373710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07665e+03 1.22850e+04 4.30691e+01 4.63940e+01 -9.13329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41076e+04 -1.53755e+04 -1.25365e+05 3.13734e+04 -9.39915e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 2.58250e+01 1.87606e-04 DD step 18685999 load imb.: force 20.3% Step Time Lambda 18686000 373720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13129e+03 1.20959e+04 4.55610e+01 7.45658e+01 -9.19331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45119e+04 -1.53170e+04 -1.26415e+05 3.11509e+04 -9.52637e+04 Temperature Pressure (bar) Constr. rmsd 2.97974e+02 2.80383e+01 2.08785e-04 DD step 18686499 load imb.: force 20.0% Step Time Lambda 18686500 373730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12646e+03 1.23320e+04 3.65223e+01 7.27772e+01 -9.10405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53266e+04 -1.53548e+04 -1.26154e+05 3.11793e+04 -9.49749e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 -6.00793e+01 2.00263e-04 DD step 18686999 load imb.: force 17.2% Step Time Lambda 18687000 373740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93961e+03 1.23678e+04 5.36599e+01 6.47866e+01 -9.10447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55234e+04 -1.53665e+04 -1.26509e+05 3.07126e+04 -9.57962e+04 Temperature Pressure (bar) Constr. rmsd 2.93781e+02 -2.98474e+01 1.90601e-04 DD step 18687499 load imb.: force 22.1% Step Time Lambda 18687500 373750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09644e+03 1.23497e+04 2.39503e+01 6.27667e+01 -9.08509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53011e+04 -1.53640e+04 -1.25983e+05 3.11222e+04 -9.48609e+04 Temperature Pressure (bar) Constr. rmsd 2.97699e+02 1.80400e+01 2.05982e-04 DD step 18687999 load imb.: force 20.3% Step Time Lambda 18688000 373760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19164e+03 1.24571e+04 4.17125e+01 8.13397e+01 -9.10941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51404e+04 -1.52305e+04 -1.25693e+05 3.12994e+04 -9.43939e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 -1.05081e+02 1.93476e-04 DD step 18688499 load imb.: force 18.4% Step Time Lambda 18688500 373770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12247e+03 1.19805e+04 2.21076e+01 4.97208e+01 -9.09351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42712e+04 -1.51447e+04 -1.25176e+05 3.10246e+04 -9.41516e+04 Temperature Pressure (bar) Constr. rmsd 2.96765e+02 8.22498e+01 1.93590e-04 DD step 18688999 load imb.: force 18.8% Step Time Lambda 18689000 373780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92494e+03 1.21035e+04 4.10861e+01 5.69866e+01 -9.08855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41070e+04 -1.50684e+04 -1.24934e+05 3.11408e+04 -9.37936e+04 Temperature Pressure (bar) Constr. rmsd 2.97877e+02 -3.71746e+01 1.96914e-04 DD step 18689499 load imb.: force 18.0% Step Time Lambda 18689500 373790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16714e+03 1.22172e+04 2.91544e+01 6.00833e+01 -9.13873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47096e+04 -1.52172e+04 -1.25841e+05 3.18786e+04 -9.39621e+04 Temperature Pressure (bar) Constr. rmsd 3.04934e+02 6.49069e+01 1.88585e-04 DD step 18689999 load imb.: force 19.9% Step Time Lambda 18690000 373800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18305e+03 1.21401e+04 2.89404e+01 5.40269e+01 -9.17680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42816e+04 -1.52614e+04 -1.25905e+05 3.13965e+04 -9.45084e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 1.15888e+02 1.88917e-04 DD step 18690499 load imb.: force 19.4% Step Time Lambda 18690500 373810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25928e+03 1.25510e+04 2.66815e+01 5.48959e+01 -9.16213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53891e+04 -1.55616e+04 -1.26680e+05 3.16382e+04 -9.50419e+04 Temperature Pressure (bar) Constr. rmsd 3.02635e+02 4.20947e+01 1.92220e-04 DD step 18690999 load imb.: force 17.9% Step Time Lambda 18691000 373820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95762e+03 1.21823e+04 2.77308e+01 4.30698e+01 -9.06912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44258e+04 -1.51776e+04 -1.25084e+05 3.13435e+04 -9.37404e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 2.78843e+01 1.87488e-04 DD step 18691499 load imb.: force 20.3% Step Time Lambda 18691500 373830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24920e+03 1.22108e+04 3.30788e+01 7.18765e+01 -9.11862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45377e+04 -1.53111e+04 -1.25470e+05 3.15560e+04 -9.39141e+04 Temperature Pressure (bar) Constr. rmsd 3.01848e+02 3.92046e+01 2.04385e-04 DD step 18691999 load imb.: force 20.1% Step Time Lambda 18692000 373840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13965e+03 1.23227e+04 4.60551e+01 6.47511e+01 -9.08691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50596e+04 -1.54127e+04 -1.25768e+05 3.18208e+04 -9.39474e+04 Temperature Pressure (bar) Constr. rmsd 3.04382e+02 7.01476e+01 1.98768e-04 DD step 18692499 load imb.: force 18.3% Step Time Lambda 18692500 373850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13235e+03 1.21456e+04 4.56795e+01 5.59786e+01 -9.08510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47070e+04 -1.51263e+04 -1.25305e+05 3.12295e+04 -9.40752e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 7.06437e+01 2.02328e-04 DD step 18692999 load imb.: force 19.7% Step Time Lambda 18693000 373860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99854e+03 1.20570e+04 4.25620e+01 5.34141e+01 -9.11418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48424e+04 -1.50576e+04 -1.25890e+05 3.17293e+04 -9.41610e+04 Temperature Pressure (bar) Constr. rmsd 3.03507e+02 1.04650e+02 2.18084e-04 DD step 18693499 load imb.: force 19.0% Step Time Lambda 18693500 373870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25500e+03 1.20987e+04 3.59283e+01 4.59129e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39477e+04 -1.51800e+04 -1.24768e+05 3.18119e+04 -9.29566e+04 Temperature Pressure (bar) Constr. rmsd 3.04296e+02 -2.84849e+01 2.01767e-04 DD step 18693999 load imb.: force 16.7% Step Time Lambda 18694000 373880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12512e+03 1.23033e+04 2.86346e+01 7.78512e+01 -9.09935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48282e+04 -1.53417e+04 -1.25628e+05 3.10784e+04 -9.45501e+04 Temperature Pressure (bar) Constr. rmsd 2.97280e+02 -2.33696e+01 1.93722e-04 DD step 18694499 load imb.: force 18.4% Step Time Lambda 18694500 373890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21540e+03 1.24736e+04 2.04715e+01 7.00997e+01 -9.16956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46650e+04 -1.54076e+04 -1.25989e+05 3.19375e+04 -9.40511e+04 Temperature Pressure (bar) Constr. rmsd 3.05498e+02 -4.71656e+01 2.10910e-04 DD step 18694999 load imb.: force 16.6% Step Time Lambda 18695000 373900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10633e+03 1.20972e+04 4.39043e+01 6.40779e+01 -9.07252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50013e+04 -1.52890e+04 -1.25704e+05 3.14174e+04 -9.42867e+04 Temperature Pressure (bar) Constr. rmsd 3.00523e+02 2.42977e+01 1.92996e-04 DD step 18695499 load imb.: force 20.0% Step Time Lambda 18695500 373910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33958e+03 1.22306e+04 2.56521e+01 7.18702e+01 -9.17810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47942e+04 -1.53838e+04 -1.26291e+05 3.13594e+04 -9.49318e+04 Temperature Pressure (bar) Constr. rmsd 2.99968e+02 4.20245e+01 1.89755e-04 DD step 18695999 load imb.: force 20.2% Step Time Lambda 18696000 373920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16371e+03 1.21466e+04 2.22270e+01 5.02452e+01 -9.07869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43991e+04 -1.52399e+04 -1.25043e+05 3.16616e+04 -9.33814e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 1.14827e+01 1.98961e-04 DD step 18696499 load imb.: force 20.7% Step Time Lambda 18696500 373930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07891e+03 1.21197e+04 3.05144e+01 5.02641e+01 -9.10146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50551e+04 -1.52719e+04 -1.26062e+05 3.08966e+04 -9.51656e+04 Temperature Pressure (bar) Constr. rmsd 2.95541e+02 -2.18361e+01 1.93728e-04 DD step 18696999 load imb.: force 17.8% Step Time Lambda 18697000 373940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10442e+03 1.24435e+04 3.48754e+01 5.87243e+01 -9.15391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48778e+04 -1.53184e+04 -1.26094e+05 3.08940e+04 -9.51997e+04 Temperature Pressure (bar) Constr. rmsd 2.95516e+02 2.83897e+01 1.89038e-04 DD step 18697499 load imb.: force 18.5% Step Time Lambda 18697500 373950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04189e+03 1.23686e+04 1.99145e+01 6.64859e+01 -9.07638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50440e+04 -1.53198e+04 -1.25631e+05 3.18810e+04 -9.37495e+04 Temperature Pressure (bar) Constr. rmsd 3.04957e+02 -7.56667e+00 2.15065e-04 DD step 18697999 load imb.: force 19.5% Step Time Lambda 18698000 373960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27522e+03 1.22395e+04 3.92365e+01 7.72123e+01 -9.08777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45457e+04 -1.54425e+04 -1.25235e+05 3.15420e+04 -9.36928e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 1.51616e+01 1.96263e-04 DD step 18698499 load imb.: force 21.5% Step Time Lambda 18698500 373970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20825e+03 1.22570e+04 3.47636e+01 7.46025e+01 -9.07908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52362e+04 -1.54264e+04 -1.25879e+05 3.14703e+04 -9.44085e+04 Temperature Pressure (bar) Constr. rmsd 3.01029e+02 4.48502e+01 1.86860e-04 DD step 18698999 load imb.: force 23.2% Step Time Lambda 18699000 373980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02895e+03 1.24156e+04 5.95124e+01 7.39597e+01 -9.10081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55745e+04 -1.53860e+04 -1.26391e+05 3.12339e+04 -9.51567e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 9.40749e+01 1.86544e-04 DD step 18699499 load imb.: force 20.7% Step Time Lambda 18699500 373990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22219e+03 1.22650e+04 2.73537e+01 7.58408e+01 -9.10882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47623e+04 -1.51214e+04 -1.25381e+05 3.12101e+04 -9.41713e+04 Temperature Pressure (bar) Constr. rmsd 2.98540e+02 3.00443e+01 1.85328e-04 DD step 18699999 load imb.: force 20.0% Step Time Lambda 18700000 374000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04409e+03 1.21757e+04 2.81670e+01 4.53156e+01 -9.08815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47408e+04 -1.52969e+04 -1.25626e+05 3.16448e+04 -9.39812e+04 Temperature Pressure (bar) Constr. rmsd 3.02698e+02 9.92370e+01 1.87519e-04 DD step 18700499 load imb.: force 21.0% Step Time Lambda 18700500 374010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08699e+03 1.22397e+04 3.17048e+01 6.61265e+01 -9.06563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53043e+04 -1.53454e+04 -1.25881e+05 3.14948e+04 -9.43865e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 8.97835e+01 2.07898e-04 DD step 18700999 load imb.: force 19.8% Step Time Lambda 18701000 374020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02902e+03 1.23968e+04 2.38560e+01 6.24787e+01 -9.11592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45789e+04 -1.53172e+04 -1.25543e+05 3.16059e+04 -9.39371e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 -1.04548e+02 1.93008e-04 DD step 18701499 load imb.: force 25.2% Step Time Lambda 18701500 374030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04367e+03 1.23522e+04 2.44094e+01 7.18587e+01 -9.13830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44445e+04 -1.52409e+04 -1.25576e+05 3.14504e+04 -9.41257e+04 Temperature Pressure (bar) Constr. rmsd 3.00839e+02 2.53299e+01 1.94010e-04 DD step 18701999 load imb.: force 22.2% Step Time Lambda 18702000 374040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06363e+03 1.22815e+04 1.62521e+01 5.46998e+01 -9.05070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49018e+04 -1.53403e+04 -1.25333e+05 3.16622e+04 -9.36707e+04 Temperature Pressure (bar) Constr. rmsd 3.02864e+02 -3.72589e+01 1.96398e-04 DD step 18702499 load imb.: force 22.4% Step Time Lambda 18702500 374050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94159e+03 1.23955e+04 2.66691e+01 7.39244e+01 -9.13055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45640e+04 -1.51233e+04 -1.25555e+05 3.10361e+04 -9.45191e+04 Temperature Pressure (bar) Constr. rmsd 2.96876e+02 -7.45825e+01 1.88133e-04 DD step 18702999 load imb.: force 18.9% Step Time Lambda 18703000 374060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03523e+03 1.22427e+04 1.84753e+01 7.29748e+01 -9.10661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42612e+04 -1.50605e+04 -1.25018e+05 3.14996e+04 -9.35188e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 2.73215e+01 1.99721e-04 DD step 18703499 load imb.: force 18.8% Step Time Lambda 18703500 374070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05139e+03 1.22700e+04 1.97432e+01 5.06016e+01 -9.08507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50350e+04 -1.52169e+04 -1.25711e+05 3.09865e+04 -9.47244e+04 Temperature Pressure (bar) Constr. rmsd 2.96401e+02 6.85370e+00 1.89196e-04 DD step 18703999 load imb.: force 20.9% Step Time Lambda 18704000 374080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14467e+03 1.22276e+04 3.58446e+01 4.99405e+01 -9.09805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44956e+04 -1.51671e+04 -1.25185e+05 3.16949e+04 -9.34901e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 5.53997e+01 1.93320e-04 DD step 18704499 load imb.: force 15.8% Step Time Lambda 18704500 374090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89858e+03 1.20714e+04 4.03125e+01 6.33264e+01 -9.09072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45507e+04 -1.51585e+04 -1.25543e+05 3.15621e+04 -9.39806e+04 Temperature Pressure (bar) Constr. rmsd 3.01907e+02 8.99552e+01 1.93580e-04 DD step 18704999 load imb.: force 22.0% Step Time Lambda 18705000 374100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00594e+03 1.24996e+04 3.01947e+01 7.25083e+01 -9.12617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51162e+04 -1.54108e+04 -1.26180e+05 3.17125e+04 -9.44680e+04 Temperature Pressure (bar) Constr. rmsd 3.03346e+02 -3.00998e+01 1.98126e-04 DD step 18705499 load imb.: force 17.7% Step Time Lambda 18705500 374110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05541e+03 1.21767e+04 3.48268e+01 7.51662e+01 -9.10610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46365e+04 -1.53711e+04 -1.25726e+05 3.13711e+04 -9.43554e+04 Temperature Pressure (bar) Constr. rmsd 3.00080e+02 -5.34863e+00 2.13232e-04 DD step 18705999 load imb.: force 19.2% Step Time Lambda 18706000 374120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16017e+03 1.22214e+04 4.39443e+01 6.76495e+01 -9.11946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46358e+04 -1.52403e+04 -1.25578e+05 3.15837e+04 -9.39938e+04 Temperature Pressure (bar) Constr. rmsd 3.02114e+02 -1.90253e+01 2.05615e-04 DD step 18706499 load imb.: force 17.8% Step Time Lambda 18706500 374130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98564e+03 1.23405e+04 3.84567e+01 5.97703e+01 -9.13271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48913e+04 -1.52082e+04 -1.26002e+05 3.13063e+04 -9.46960e+04 Temperature Pressure (bar) Constr. rmsd 2.99460e+02 5.54383e+01 1.98321e-04 DD step 18706999 load imb.: force 18.3% Step Time Lambda 18707000 374140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94399e+03 1.23534e+04 3.39299e+01 7.23541e+01 -9.09232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48800e+04 -1.51893e+04 -1.25589e+05 3.19515e+04 -9.36373e+04 Temperature Pressure (bar) Constr. rmsd 3.05632e+02 -4.79061e+01 1.93184e-04 DD step 18707499 load imb.: force 18.2% Step Time Lambda 18707500 374150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93722e+03 1.24328e+04 1.96347e+01 6.44756e+01 -9.10790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51938e+04 -1.51710e+04 -1.25990e+05 3.10494e+04 -9.49403e+04 Temperature Pressure (bar) Constr. rmsd 2.97003e+02 -1.40742e+01 1.95404e-04 DD step 18707999 load imb.: force 17.9% Step Time Lambda 18708000 374160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05656e+03 1.21562e+04 3.67370e+01 7.14437e+01 -9.11447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48003e+04 -1.51591e+04 -1.25783e+05 3.14877e+04 -9.42953e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 -1.27889e+01 1.99738e-04 DD step 18708499 load imb.: force 19.4% Step Time Lambda 18708500 374170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95637e+03 1.21320e+04 3.09120e+01 6.15952e+01 -9.11133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45317e+04 -1.52488e+04 -1.25713e+05 3.15614e+04 -9.41516e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 6.12910e+01 2.00048e-04 DD step 18708999 load imb.: force 18.1% Step Time Lambda 18709000 374180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97871e+03 1.20726e+04 4.70528e+01 6.09926e+01 -9.11033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48082e+04 -1.51710e+04 -1.25923e+05 3.10467e+04 -9.48764e+04 Temperature Pressure (bar) Constr. rmsd 2.96977e+02 3.43697e+01 1.91978e-04 DD step 18709499 load imb.: force 21.8% Step Time Lambda 18709500 374190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17588e+03 1.22513e+04 1.66864e+01 7.28594e+01 -9.11786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46766e+04 -1.52358e+04 -1.25574e+05 3.13370e+04 -9.42373e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 -3.23118e+01 1.99470e-04 DD step 18709999 load imb.: force 21.9% Step Time Lambda 18710000 374200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06168e+03 1.19827e+04 3.47808e+01 8.14546e+01 -9.13572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44897e+04 -1.51254e+04 -1.25812e+05 3.13406e+04 -9.44710e+04 Temperature Pressure (bar) Constr. rmsd 2.99788e+02 -1.77302e+02 1.92385e-04 DD step 18710499 load imb.: force 19.9% Step Time Lambda 18710500 374210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35110e+03 1.23474e+04 2.85890e+01 1.07591e+02 -9.17346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51111e+04 -1.55079e+04 -1.26519e+05 3.13962e+04 -9.51228e+04 Temperature Pressure (bar) Constr. rmsd 3.00320e+02 -2.40512e+01 1.90276e-04 DD step 18710999 load imb.: force 17.9% Step Time Lambda 18711000 374220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92756e+03 1.22928e+04 3.04517e+01 9.27851e+01 -9.15351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47747e+04 -1.52381e+04 -1.26204e+05 3.12394e+04 -9.49649e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 -8.74242e+01 2.05383e-04 DD step 18711499 load imb.: force 19.6% Step Time Lambda 18711500 374230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02362e+03 1.22635e+04 1.60508e+01 4.22910e+01 -9.07778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48294e+04 -1.52531e+04 -1.25515e+05 3.08831e+04 -9.46317e+04 Temperature Pressure (bar) Constr. rmsd 2.95412e+02 5.24538e+00 1.91491e-04 DD step 18711999 load imb.: force 22.3% Step Time Lambda 18712000 374240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16296e+03 1.22269e+04 3.16025e+01 6.75450e+01 -9.10375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46808e+04 -1.52246e+04 -1.25454e+05 3.12769e+04 -9.41770e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 -1.03333e+01 1.89383e-04 DD step 18712499 load imb.: force 20.8% Step Time Lambda 18712500 374250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95633e+03 1.25110e+04 2.59749e+01 6.59957e+01 -9.10229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53464e+04 -1.53552e+04 -1.26165e+05 3.11712e+04 -9.49939e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 7.01292e+01 1.98759e-04 DD step 18712999 load imb.: force 19.0% Step Time Lambda 18713000 374260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08612e+03 1.22405e+04 2.16527e+01 6.01036e+01 -9.13469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45082e+04 -1.51868e+04 -1.25633e+05 3.09907e+04 -9.46428e+04 Temperature Pressure (bar) Constr. rmsd 2.96441e+02 7.26898e+01 1.87766e-04 DD step 18713499 load imb.: force 16.5% Step Time Lambda 18713500 374270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24567e+03 1.24024e+04 2.49354e+01 6.14122e+01 -9.13378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47619e+04 -1.53895e+04 -1.25755e+05 3.17440e+04 -9.40107e+04 Temperature Pressure (bar) Constr. rmsd 3.03647e+02 1.13620e+01 2.03651e-04 DD step 18713999 load imb.: force 17.7% Step Time Lambda 18714000 374280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97246e+03 1.21405e+04 4.31426e+01 6.20197e+01 -9.12145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48234e+04 -1.52602e+04 -1.26080e+05 3.12660e+04 -9.48139e+04 Temperature Pressure (bar) Constr. rmsd 2.99075e+02 4.72113e+01 2.12281e-04 DD step 18714499 load imb.: force 18.7% Step Time Lambda 18714500 374290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00599e+03 1.21308e+04 4.47674e+01 6.01127e+01 -9.11125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46578e+04 -1.50971e+04 -1.25626e+05 3.10570e+04 -9.45687e+04 Temperature Pressure (bar) Constr. rmsd 2.97076e+02 -4.72330e+01 1.90067e-04 DD step 18714999 load imb.: force 23.9% Step Time Lambda 18715000 374300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24187e+03 1.21553e+04 4.00344e+01 7.38319e+01 -9.05051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45071e+04 -1.52052e+04 -1.24706e+05 3.14234e+04 -9.32829e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 -1.39471e+01 1.85768e-04 DD step 18715499 load imb.: force 25.8% Step Time Lambda 18715500 374310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02804e+03 1.21590e+04 2.89068e+01 7.82367e+01 -9.05816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46945e+04 -1.51810e+04 -1.25163e+05 3.12930e+04 -9.38699e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 1.30489e+02 1.93345e-04 DD step 18715999 load imb.: force 18.9% Step Time Lambda 18716000 374320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82825e+03 1.24365e+04 4.80200e+01 5.17686e+01 -9.02415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48996e+04 -1.52871e+04 -1.25064e+05 3.16755e+04 -9.33882e+04 Temperature Pressure (bar) Constr. rmsd 3.02991e+02 1.73752e+01 2.07158e-04 DD step 18716499 load imb.: force 19.6% Step Time Lambda 18716500 374330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88726e+03 1.25488e+04 3.90375e+01 7.08740e+01 -9.12513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48368e+04 -1.53070e+04 -1.25849e+05 3.15397e+04 -9.43094e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 -1.11825e+02 1.97448e-04 DD step 18716999 load imb.: force 18.1% Step Time Lambda 18717000 374340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10146e+03 1.21975e+04 2.75335e+01 7.54093e+01 -9.05028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47992e+04 -1.51918e+04 -1.25092e+05 3.09535e+04 -9.41385e+04 Temperature Pressure (bar) Constr. rmsd 2.96085e+02 6.48516e+01 1.86969e-04 DD step 18717499 load imb.: force 17.7% Step Time Lambda 18717500 374350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94146e+03 1.24635e+04 4.33170e+01 6.21310e+01 -9.10209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50463e+04 -1.54458e+04 -1.26003e+05 3.15474e+04 -9.44552e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 -6.56146e+00 2.16923e-04 DD step 18717999 load imb.: force 17.8% Step Time Lambda 18718000 374360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15375e+03 1.22053e+04 4.30762e+01 5.18968e+01 -9.10639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52151e+04 -1.52706e+04 -1.26096e+05 3.10541e+04 -9.50415e+04 Temperature Pressure (bar) Constr. rmsd 2.97047e+02 1.29209e+01 1.92574e-04 DD step 18718499 load imb.: force 17.6% Step Time Lambda 18718500 374370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04072e+03 1.22388e+04 3.62194e+01 1.01965e+02 -9.10421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46062e+04 -1.51871e+04 -1.25418e+05 3.15420e+04 -9.38757e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 1.25705e+01 1.92222e-04 DD step 18718999 load imb.: force 19.8% Step Time Lambda 18719000 374380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00780e+03 1.22724e+04 2.42536e+01 6.11045e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48512e+04 -1.52703e+04 -1.26040e+05 3.17239e+04 -9.43164e+04 Temperature Pressure (bar) Constr. rmsd 3.03454e+02 1.62860e+02 2.05305e-04 DD step 18719499 load imb.: force 21.2% Step Time Lambda 18719500 374390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17699e+03 1.21605e+04 2.99318e+01 4.91353e+01 -9.18562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43955e+04 -1.51806e+04 -1.26016e+05 3.16374e+04 -9.43784e+04 Temperature Pressure (bar) Constr. rmsd 3.02627e+02 1.64265e+01 2.00551e-04 DD step 18719999 load imb.: force 21.8% Step Time Lambda 18720000 374400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97525e+03 1.20989e+04 2.04371e+01 5.37988e+01 -9.10150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51214e+04 -1.51757e+04 -1.26164e+05 3.15570e+04 -9.46067e+04 Temperature Pressure (bar) Constr. rmsd 3.01858e+02 3.46214e+01 1.90112e-04 DD step 18720499 load imb.: force 20.0% Step Time Lambda 18720500 374410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90674e+03 1.22439e+04 3.10325e+01 5.75011e+01 -9.09591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52801e+04 -1.51754e+04 -1.26175e+05 3.12535e+04 -9.49218e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 -8.88915e+01 1.87638e-04 DD step 18720999 load imb.: force 22.5% Step Time Lambda 18721000 374420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91167e+03 1.21635e+04 2.37106e+01 4.41322e+01 -9.09264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43459e+04 -1.51164e+04 -1.25246e+05 3.15802e+04 -9.36655e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 4.18572e+01 2.03229e-04 DD step 18721499 load imb.: force 18.9% Step Time Lambda 18721500 374430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00940e+03 1.21481e+04 4.65209e+01 9.11764e+01 -9.17135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45147e+04 -1.51274e+04 -1.26060e+05 3.10390e+04 -9.50213e+04 Temperature Pressure (bar) Constr. rmsd 2.96904e+02 -9.61951e+01 1.95467e-04 DD step 18721999 load imb.: force 21.8% Step Time Lambda 18722000 374440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15268e+03 1.24281e+04 2.96175e+01 7.34190e+01 -9.07808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48655e+04 -1.52902e+04 -1.25253e+05 3.15690e+04 -9.36836e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 1.10101e+01 1.95575e-04 DD step 18722499 load imb.: force 19.4% Step Time Lambda 18722500 374450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18387e+03 1.22687e+04 3.92741e+01 6.09547e+01 -9.09600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49236e+04 -1.53374e+04 -1.25668e+05 3.15694e+04 -9.40987e+04 Temperature Pressure (bar) Constr. rmsd 3.01977e+02 4.46557e+00 2.05492e-04 DD step 18722999 load imb.: force 18.6% Step Time Lambda 18723000 374460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09743e+03 1.23088e+04 2.17439e+01 5.52242e+01 -9.14655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47605e+04 -1.53228e+04 -1.26066e+05 3.15116e+04 -9.45541e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 -2.45328e+01 2.03699e-04 DD step 18723499 load imb.: force 19.8% Step Time Lambda 18723500 374470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12556e+03 1.23003e+04 2.41165e+01 5.62812e+01 -9.12542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48762e+04 -1.52585e+04 -1.25883e+05 3.14965e+04 -9.43861e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 -1.45211e+01 1.98065e-04 DD step 18723999 load imb.: force 19.5% Step Time Lambda 18724000 374480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03604e+03 1.24135e+04 4.61436e+01 5.80803e+01 -9.05300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48829e+04 -1.52178e+04 -1.25077e+05 3.14267e+04 -9.36502e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 5.32528e+01 1.99293e-04 DD step 18724499 load imb.: force 20.4% Step Time Lambda 18724500 374490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03518e+03 1.20207e+04 1.72438e+01 6.61851e+01 -9.10325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49427e+04 -1.51441e+04 -1.25980e+05 3.15650e+04 -9.44149e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 -1.42794e+00 2.02491e-04 DD step 18724999 load imb.: force 17.7% Step Time Lambda 18725000 374500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00386e+03 1.21328e+04 2.92092e+01 6.72933e+01 -9.12165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45547e+04 -1.51254e+04 -1.25663e+05 3.12545e+04 -9.44089e+04 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 -5.21949e+01 1.94304e-04 DD step 18725499 load imb.: force 20.0% Step Time Lambda 18725500 374510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25451e+03 1.22639e+04 2.39556e+01 7.52949e+01 -9.12748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43930e+04 -1.52066e+04 -1.25257e+05 3.12092e+04 -9.40476e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 3.87541e+01 1.90437e-04 DD step 18725999 load imb.: force 19.2% Step Time Lambda 18726000 374520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17239e+03 1.21952e+04 2.31225e+01 8.11257e+01 -9.15526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45861e+04 -1.53524e+04 -1.26019e+05 3.15752e+04 -9.44440e+04 Temperature Pressure (bar) Constr. rmsd 3.02032e+02 -2.17409e+01 1.89474e-04 DD step 18726499 load imb.: force 21.0% Step Time Lambda 18726500 374530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96100e+03 1.22499e+04 1.98605e+01 4.47893e+01 -9.12682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44717e+04 -1.52883e+04 -1.25753e+05 3.13475e+04 -9.44052e+04 Temperature Pressure (bar) Constr. rmsd 2.99854e+02 1.70212e+01 1.95475e-04 DD step 18726999 load imb.: force 18.6% Step Time Lambda 18727000 374540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99664e+03 1.21126e+04 3.46171e+01 6.19305e+01 -9.11752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48034e+04 -1.50394e+04 -1.25812e+05 3.11727e+04 -9.46394e+04 Temperature Pressure (bar) Constr. rmsd 2.98182e+02 7.03935e+01 1.93637e-04 DD step 18727499 load imb.: force 18.4% Step Time Lambda 18727500 374550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98278e+03 1.22867e+04 2.97393e+01 4.95267e+01 -9.05798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47816e+04 -1.52002e+04 -1.25213e+05 3.14180e+04 -9.37949e+04 Temperature Pressure (bar) Constr. rmsd 3.00528e+02 -2.67140e+01 1.97188e-04 DD step 18727999 load imb.: force 20.3% Step Time Lambda 18728000 374560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00807e+03 1.24609e+04 3.37560e+01 8.00731e+01 -9.09113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50537e+04 -1.54262e+04 -1.25808e+05 3.11981e+04 -9.46101e+04 Temperature Pressure (bar) Constr. rmsd 2.98426e+02 -3.87898e+01 2.03395e-04 DD step 18728499 load imb.: force 18.1% Step Time Lambda 18728500 374570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28747e+03 1.21905e+04 3.05619e+01 5.81439e+01 -9.10081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52731e+04 -1.53818e+04 -1.26096e+05 3.08649e+04 -9.52314e+04 Temperature Pressure (bar) Constr. rmsd 2.95238e+02 1.19765e+02 2.05472e-04 DD step 18728999 load imb.: force 19.1% Step Time Lambda 18729000 374580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96027e+03 1.23029e+04 4.52209e+01 7.33980e+01 -9.09978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45465e+04 -1.52815e+04 -1.25444e+05 3.12816e+04 -9.41625e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 -8.22519e+01 1.90744e-04 DD step 18729499 load imb.: force 19.7% Step Time Lambda 18729500 374590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09810e+03 1.21860e+04 2.14971e+01 6.25064e+01 -9.09225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47398e+04 -1.51682e+04 -1.25462e+05 3.11985e+04 -9.42639e+04 Temperature Pressure (bar) Constr. rmsd 2.98429e+02 5.90309e+00 1.90110e-04 DD step 18729999 load imb.: force 20.7% Step Time Lambda 18730000 374600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06560e+03 1.22953e+04 2.77641e+01 5.44331e+01 -9.10614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55799e+04 -1.53273e+04 -1.26526e+05 3.11136e+04 -9.54120e+04 Temperature Pressure (bar) Constr. rmsd 2.97616e+02 4.34585e+01 1.98982e-04 DD step 18730499 load imb.: force 20.0% Step Time Lambda 18730500 374610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98839e+03 1.19895e+04 2.81207e+01 9.23244e+01 -9.18132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43343e+04 -1.50521e+04 -1.26101e+05 3.12991e+04 -9.48023e+04 Temperature Pressure (bar) Constr. rmsd 2.99391e+02 2.36886e+01 1.96566e-04 DD step 18730999 load imb.: force 19.3% Step Time Lambda 18731000 374620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14241e+03 1.21219e+04 2.73836e+01 6.78268e+01 -9.16314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41327e+04 -1.52691e+04 -1.25674e+05 3.14423e+04 -9.42314e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 7.64380e+01 1.96290e-04 DD step 18731499 load imb.: force 19.5% Step Time Lambda 18731500 374630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79265e+03 1.21668e+04 1.50687e+01 6.62668e+01 -9.14293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44952e+04 -1.51220e+04 -1.26006e+05 3.14443e+04 -9.45613e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 -4.68650e+01 2.02817e-04 DD step 18731999 load imb.: force 22.0% Step Time Lambda 18732000 374640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19861e+03 1.23854e+04 3.17250e+01 6.56227e+01 -9.12669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50603e+04 -1.53393e+04 -1.25985e+05 3.14753e+04 -9.45097e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 -5.26456e+01 1.98268e-04 DD step 18732499 load imb.: force 21.1% Step Time Lambda 18732500 374650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07634e+03 1.21016e+04 2.90200e+01 5.17108e+01 -9.12124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50147e+04 -1.52401e+04 -1.26209e+05 3.11282e+04 -9.50804e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 2.26207e+01 1.82910e-04 DD step 18732999 load imb.: force 17.0% Step Time Lambda 18733000 374660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85039e+03 1.23403e+04 3.05732e+01 4.53384e+01 -9.10876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45652e+04 -1.51501e+04 -1.25536e+05 3.11292e+04 -9.44072e+04 Temperature Pressure (bar) Constr. rmsd 2.97766e+02 -1.28734e+02 1.98565e-04 DD step 18733499 load imb.: force 22.0% Step Time Lambda 18733500 374670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12105e+03 1.22708e+04 3.42266e+01 8.15491e+01 -9.18191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49205e+04 -1.52712e+04 -1.26503e+05 3.16256e+04 -9.48775e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 -1.26907e+01 2.12767e-04 DD step 18733999 load imb.: force 18.4% Step Time Lambda 18734000 374680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19164e+03 1.20669e+04 4.12774e+01 4.36686e+01 -9.07802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45631e+04 -1.52362e+04 -1.25236e+05 3.12870e+04 -9.39491e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 3.78700e+01 1.94698e-04 DD step 18734499 load imb.: force 18.0% Step Time Lambda 18734500 374690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89878e+03 1.22546e+04 2.48889e+01 4.73579e+01 -9.11720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46756e+04 -1.51320e+04 -1.25754e+05 3.16873e+04 -9.40668e+04 Temperature Pressure (bar) Constr. rmsd 3.03104e+02 6.01210e+00 2.13829e-04 DD step 18734999 load imb.: force 19.0% Step Time Lambda 18735000 374700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99494e+03 1.21824e+04 2.96439e+01 7.90094e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46791e+04 -1.50821e+04 -1.25771e+05 3.15874e+04 -9.41839e+04 Temperature Pressure (bar) Constr. rmsd 3.02149e+02 -2.67102e+01 1.99740e-04 DD step 18735499 load imb.: force 18.0% Step Time Lambda 18735500 374710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93890e+03 1.22774e+04 3.59351e+01 7.42671e+01 -9.06251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52432e+04 -1.52565e+04 -1.25798e+05 3.12126e+04 -9.45857e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 4.22654e+00 1.93424e-04 DD step 18735999 load imb.: force 23.6% Step Time Lambda 18736000 374720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19207e+03 1.23993e+04 3.43675e+01 7.37171e+01 -9.13654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46791e+04 -1.53214e+04 -1.25666e+05 3.09932e+04 -9.46733e+04 Temperature Pressure (bar) Constr. rmsd 2.96465e+02 -3.30054e+01 1.95262e-04 DD step 18736499 load imb.: force 18.8% Step Time Lambda 18736500 374730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15255e+03 1.21326e+04 2.78653e+01 9.14078e+01 -9.16333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47487e+04 -1.53400e+04 -1.26318e+05 3.11590e+04 -9.51585e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 -1.08289e+02 1.91536e-04 DD step 18736999 load imb.: force 25.1% Step Time Lambda 18737000 374740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20466e+03 1.23300e+04 2.83602e+01 9.23206e+01 -9.06457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50945e+04 -1.53516e+04 -1.25437e+05 3.08608e+04 -9.45758e+04 Temperature Pressure (bar) Constr. rmsd 2.95198e+02 1.01905e+01 1.91957e-04 DD step 18737499 load imb.: force 17.2% Step Time Lambda 18737500 374750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07268e+03 1.24744e+04 3.14920e+01 6.75296e+01 -9.08803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48125e+04 -1.53468e+04 -1.25394e+05 3.12147e+04 -9.41789e+04 Temperature Pressure (bar) Constr. rmsd 2.98584e+02 -1.42564e+01 1.92358e-04 DD step 18737999 load imb.: force 19.5% Step Time Lambda 18738000 374760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97837e+03 1.22939e+04 2.85128e+01 4.55671e+01 -9.11001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47060e+04 -1.51995e+04 -1.25659e+05 3.12348e+04 -9.44245e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 -2.69775e+01 2.04055e-04 DD step 18738499 load imb.: force 22.1% Step Time Lambda 18738500 374770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98755e+03 1.21130e+04 2.06655e+01 5.67666e+01 -9.13850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46159e+04 -1.52017e+04 -1.26025e+05 3.16090e+04 -9.44157e+04 Temperature Pressure (bar) Constr. rmsd 3.02355e+02 -2.87879e+01 1.99460e-04 DD step 18738999 load imb.: force 19.4% Step Time Lambda 18739000 374780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07032e+03 1.22048e+04 2.68716e+01 6.39401e+01 -9.16655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51957e+04 -1.52831e+04 -1.26778e+05 3.17872e+04 -9.49911e+04 Temperature Pressure (bar) Constr. rmsd 3.04060e+02 3.52425e+01 2.07509e-04 DD step 18739499 load imb.: force 22.0% Step Time Lambda 18739500 374790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00652e+03 1.24028e+04 3.29676e+01 5.07834e+01 -9.16882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48602e+04 -1.52689e+04 -1.26324e+05 3.19311e+04 -9.43932e+04 Temperature Pressure (bar) Constr. rmsd 3.05436e+02 7.67568e+00 2.01519e-04 DD step 18739999 load imb.: force 17.7% Step Time Lambda 18740000 374800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86963e+03 1.23352e+04 2.45902e+01 6.47517e+01 -9.12350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47855e+04 -1.50747e+04 -1.25801e+05 3.12730e+04 -9.45281e+04 Temperature Pressure (bar) Constr. rmsd 2.99142e+02 4.26151e+01 1.98323e-04 DD step 18740499 load imb.: force 18.2% Step Time Lambda 18740500 374810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15066e+03 1.22194e+04 4.04371e+01 6.88769e+01 -9.16116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49896e+04 -1.53054e+04 -1.26427e+05 3.13290e+04 -9.50982e+04 Temperature Pressure (bar) Constr. rmsd 2.99677e+02 -6.62700e+00 2.03981e-04 DD step 18740999 load imb.: force 21.0% Step Time Lambda 18741000 374820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28465e+03 1.21352e+04 3.23873e+01 9.63585e+01 -9.16164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45777e+04 -1.52356e+04 -1.25881e+05 3.12604e+04 -9.46208e+04 Temperature Pressure (bar) Constr. rmsd 2.99021e+02 3.12528e+01 1.90930e-04 DD step 18741499 load imb.: force 21.0% Step Time Lambda 18741500 374830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82275e+03 1.21985e+04 3.90719e+01 8.98870e+01 -9.08765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52457e+04 -1.51812e+04 -1.26153e+05 3.14347e+04 -9.47186e+04 Temperature Pressure (bar) Constr. rmsd 3.00689e+02 -1.52905e+01 2.00687e-04 DD step 18741999 load imb.: force 22.0% Step Time Lambda 18742000 374840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99599e+03 1.23514e+04 3.59093e+01 5.37497e+01 -9.09196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51242e+04 -1.53055e+04 -1.25912e+05 3.14160e+04 -9.44962e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 7.19969e+01 2.01776e-04 DD step 18742499 load imb.: force 18.0% Step Time Lambda 18742500 374850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88453e+03 1.23970e+04 3.01212e+01 1.00252e+02 -9.07125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47888e+04 -1.53113e+04 -1.25401e+05 3.15758e+04 -9.38248e+04 Temperature Pressure (bar) Constr. rmsd 3.02038e+02 -6.29837e+01 1.99383e-04 DD step 18742999 load imb.: force 22.1% Step Time Lambda 18743000 374860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95573e+03 1.21290e+04 3.24754e+01 9.26108e+01 -9.19512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45954e+04 -1.50798e+04 -1.26417e+05 3.09708e+04 -9.54458e+04 Temperature Pressure (bar) Constr. rmsd 2.96251e+02 -4.31568e-01 1.90897e-04 DD step 18743499 load imb.: force 18.7% Step Time Lambda 18743500 374870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00431e+03 1.22478e+04 4.06898e+01 7.65399e+01 -9.07860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48124e+04 -1.52820e+04 -1.25511e+05 3.12465e+04 -9.42644e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 2.47832e+01 1.96023e-04 DD step 18743999 load imb.: force 17.3% Step Time Lambda 18744000 374880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04396e+03 1.21895e+04 3.40656e+01 5.86755e+01 -9.10087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48856e+04 -1.53175e+04 -1.25886e+05 3.14723e+04 -9.44133e+04 Temperature Pressure (bar) Constr. rmsd 3.01048e+02 -5.09896e+01 2.03558e-04 DD step 18744499 load imb.: force 22.0% Step Time Lambda 18744500 374890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09701e+03 1.22484e+04 2.49549e+01 8.86996e+01 -9.13522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45190e+04 -1.53785e+04 -1.25791e+05 3.06795e+04 -9.51111e+04 Temperature Pressure (bar) Constr. rmsd 2.93465e+02 4.39688e+01 1.87467e-04 DD step 18744999 load imb.: force 23.9% Step Time Lambda 18745000 374900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10925e+03 1.20430e+04 2.46563e+01 6.67427e+01 -9.08823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44571e+04 -1.53589e+04 -1.25455e+05 3.11432e+04 -9.43115e+04 Temperature Pressure (bar) Constr. rmsd 2.97900e+02 -4.48643e+01 1.92247e-04 DD step 18745499 load imb.: force 20.1% Step Time Lambda 18745500 374910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15273e+03 1.21128e+04 1.82718e+01 6.71385e+01 -9.13712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48280e+04 -1.52389e+04 -1.26087e+05 3.12856e+04 -9.48016e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 -8.81305e+00 1.99629e-04 DD step 18745999 load imb.: force 17.8% Step Time Lambda 18746000 374920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03820e+03 1.20304e+04 3.41128e+01 7.60610e+01 -9.11773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44697e+04 -1.51334e+04 -1.25602e+05 3.14113e+04 -9.41904e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 7.16377e+01 2.02892e-04 DD step 18746499 load imb.: force 17.0% Step Time Lambda 18746500 374930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83036e+03 1.23782e+04 2.76881e+01 8.35899e+01 -9.08842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48365e+04 -1.51819e+04 -1.25583e+05 3.18163e+04 -9.37665e+04 Temperature Pressure (bar) Constr. rmsd 3.04338e+02 -3.25344e+01 1.90350e-04 DD step 18746999 load imb.: force 20.1% Step Time Lambda 18747000 374940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99974e+03 1.21553e+04 1.93392e+01 4.02709e+01 -9.11516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44848e+04 -1.50959e+04 -1.25518e+05 3.13358e+04 -9.41818e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 5.95627e+00 2.05626e-04 DD step 18747499 load imb.: force 16.8% Step Time Lambda 18747500 374950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22913e+03 1.20215e+04 1.42797e+01 8.04075e+01 -9.09770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41574e+04 -1.51515e+04 -1.24941e+05 3.18820e+04 -9.30586e+04 Temperature Pressure (bar) Constr. rmsd 3.04967e+02 7.99889e+01 2.00574e-04 DD step 18747999 load imb.: force 19.2% Step Time Lambda 18748000 374960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18866e+03 1.21103e+04 2.63032e+01 7.19805e+01 -9.10735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46950e+04 -1.52489e+04 -1.25620e+05 3.14481e+04 -9.41721e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 -7.62605e+01 1.96087e-04 DD step 18748499 load imb.: force 19.9% Step Time Lambda 18748500 374970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07353e+03 1.22488e+04 2.17154e+01 6.64775e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48376e+04 -1.52067e+04 -1.25830e+05 3.12766e+04 -9.45531e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -1.05294e+02 1.99231e-04 DD step 18748999 load imb.: force 18.8% Step Time Lambda 18749000 374980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04498e+03 1.23619e+04 2.75547e+01 7.85400e+01 -9.14865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53863e+04 -1.53376e+04 -1.26697e+05 3.07110e+04 -9.59865e+04 Temperature Pressure (bar) Constr. rmsd 2.93765e+02 -4.13841e+01 1.86452e-04 DD step 18749499 load imb.: force 18.4% Step Time Lambda 18749500 374990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98516e+03 1.23974e+04 2.52988e+01 6.46449e+01 -9.08451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47805e+04 -1.54122e+04 -1.25565e+05 3.11102e+04 -9.44550e+04 Temperature Pressure (bar) Constr. rmsd 2.97584e+02 -2.30465e+01 1.87150e-04 DD step 18749999 load imb.: force 19.8% Step Time Lambda 18750000 375000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95348e+03 1.24464e+04 3.37549e+01 6.77116e+01 -9.14163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55873e+04 -1.54189e+04 -1.26921e+05 3.14158e+04 -9.55054e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 1.43834e+02 2.02317e-04 DD step 18750499 load imb.: force 21.1% Step Time Lambda 18750500 375010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08142e+03 1.23518e+04 2.47710e+01 6.10456e+01 -9.15117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46478e+04 -1.51667e+04 -1.25807e+05 3.10482e+04 -9.47589e+04 Temperature Pressure (bar) Constr. rmsd 2.96992e+02 -1.10498e+01 2.07190e-04 DD step 18750999 load imb.: force 19.8% Step Time Lambda 18751000 375020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02309e+03 1.23913e+04 2.84775e+01 5.63730e+01 -9.10021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53007e+04 -1.53105e+04 -1.26114e+05 3.11907e+04 -9.49234e+04 Temperature Pressure (bar) Constr. rmsd 2.98354e+02 6.88885e+01 1.92333e-04 DD step 18751499 load imb.: force 22.1% Step Time Lambda 18751500 375030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07222e+03 1.23385e+04 2.24909e+01 5.73473e+01 -9.08588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51376e+04 -1.53844e+04 -1.25890e+05 3.15298e+04 -9.43603e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 -1.71576e+00 2.00410e-04 DD step 18751999 load imb.: force 18.7% Step Time Lambda 18752000 375040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05904e+03 1.22374e+04 2.83628e+01 5.42957e+01 -9.10163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49659e+04 -1.53061e+04 -1.25909e+05 3.14836e+04 -9.44256e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 3.75203e+01 1.93273e-04 DD step 18752499 load imb.: force 21.2% Step Time Lambda 18752500 375050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07867e+03 1.21626e+04 3.27794e+01 5.87559e+01 -9.09369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39608e+04 -1.51947e+04 -1.24760e+05 3.17149e+04 -9.30446e+04 Temperature Pressure (bar) Constr. rmsd 3.03369e+02 5.62539e+00 2.03020e-04 DD step 18752999 load imb.: force 20.4% Step Time Lambda 18753000 375060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13936e+03 1.21071e+04 3.76606e+01 6.89528e+01 -9.09682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43144e+04 -1.53311e+04 -1.25261e+05 3.09018e+04 -9.43588e+04 Temperature Pressure (bar) Constr. rmsd 2.95591e+02 -1.00951e+02 1.93824e-04 DD step 18753499 load imb.: force 20.0% Step Time Lambda 18753500 375070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04728e+03 1.20632e+04 2.62543e+01 6.82040e+01 -9.16307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47648e+04 -1.52404e+04 -1.26431e+05 3.13776e+04 -9.50534e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 2.54160e+01 1.96464e-04 DD step 18753999 load imb.: force 22.4% Step Time Lambda 18754000 375080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10803e+03 1.20275e+04 3.40293e+01 5.36090e+01 -9.13796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49591e+04 -1.53951e+04 -1.26511e+05 3.10347e+04 -9.54759e+04 Temperature Pressure (bar) Constr. rmsd 2.96862e+02 2.40984e+01 1.94000e-04 DD step 18754499 load imb.: force 23.1% Step Time Lambda 18754500 375090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14743e+03 1.20237e+04 2.22474e+01 5.01533e+01 -9.15211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47914e+04 -1.52302e+04 -1.26299e+05 3.15320e+04 -9.47671e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 4.25709e+01 2.02274e-04 DD step 18754999 load imb.: force 19.2% Step Time Lambda 18755000 375100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05318e+03 1.23471e+04 2.30354e+01 4.28983e+01 -9.09103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53364e+04 -1.53634e+04 -1.26144e+05 3.07975e+04 -9.53465e+04 Temperature Pressure (bar) Constr. rmsd 2.94593e+02 -5.87578e+01 2.01652e-04 DD step 18755499 load imb.: force 18.5% Step Time Lambda 18755500 375110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02291e+03 1.22896e+04 3.85729e+01 6.63154e+01 -9.09140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47461e+04 -1.53275e+04 -1.25570e+05 3.09401e+04 -9.46301e+04 Temperature Pressure (bar) Constr. rmsd 2.95957e+02 -4.11423e+01 2.03709e-04 DD step 18755999 load imb.: force 19.5% Step Time Lambda 18756000 375120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94019e+03 1.25344e+04 2.69916e+01 4.62084e+01 -9.08593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54993e+04 -1.53071e+04 -1.26118e+05 3.15807e+04 -9.45372e+04 Temperature Pressure (bar) Constr. rmsd 3.02084e+02 3.18553e+00 2.10698e-04 DD step 18756499 load imb.: force 19.3% Step Time Lambda 18756500 375130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13889e+03 1.21318e+04 2.53901e+01 6.65326e+01 -9.12389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46315e+04 -1.51630e+04 -1.25671e+05 3.14671e+04 -9.42037e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 -1.05283e+01 1.88679e-04 DD step 18756999 load imb.: force 20.1% Step Time Lambda 18757000 375140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04114e+03 1.21930e+04 3.08654e+01 5.80562e+01 -9.15631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47563e+04 -1.52852e+04 -1.26282e+05 3.11826e+04 -9.50990e+04 Temperature Pressure (bar) Constr. rmsd 2.98277e+02 4.67463e+01 1.99732e-04 DD step 18757499 load imb.: force 19.3% Step Time Lambda 18757500 375150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07377e+03 1.20017e+04 2.38206e+01 4.42885e+01 -9.13390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44122e+04 -1.52242e+04 -1.25832e+05 3.12775e+04 -9.45542e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 -3.28080e+00 1.97275e-04 DD step 18757999 load imb.: force 19.5% Step Time Lambda 18758000 375160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00121e+03 1.22556e+04 2.04360e+01 6.60993e+01 -9.19933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47807e+04 -1.53004e+04 -1.26731e+05 3.14672e+04 -9.52640e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 1.02166e+01 1.94609e-04 DD step 18758499 load imb.: force 17.9% Step Time Lambda 18758500 375170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12541e+03 1.21330e+04 2.64530e+01 6.77928e+01 -9.10231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46084e+04 -1.53086e+04 -1.25587e+05 3.11926e+04 -9.43948e+04 Temperature Pressure (bar) Constr. rmsd 2.98373e+02 -3.47804e+01 1.93684e-04 DD step 18758999 load imb.: force 20.8% Step Time Lambda 18759000 375180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15304e+03 1.21805e+04 2.42639e+01 7.93412e+01 -9.13712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47976e+04 -1.53300e+04 -1.26062e+05 3.13852e+04 -9.46764e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 -7.95715e+01 2.03724e-04 DD step 18759499 load imb.: force 20.7% Step Time Lambda 18759500 375190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06827e+03 1.20291e+04 3.89653e+01 5.50946e+01 -9.10957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41170e+04 -1.50965e+04 -1.25118e+05 3.14414e+04 -9.36764e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 -3.83967e+01 1.95972e-04 DD step 18759999 load imb.: force 26.6% Step Time Lambda 18760000 375200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01198e+03 1.22165e+04 2.09741e+01 6.11824e+01 -9.07526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50889e+04 -1.51862e+04 -1.25717e+05 3.15421e+04 -9.41751e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 -6.65828e+00 2.00161e-04 DD step 18760499 load imb.: force 23.5% Step Time Lambda 18760500 375210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09384e+03 1.23005e+04 2.35111e+01 6.31046e+01 -9.05513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54788e+04 -1.52806e+04 -1.25830e+05 3.10110e+04 -9.48187e+04 Temperature Pressure (bar) Constr. rmsd 2.96635e+02 7.53549e+01 1.93998e-04 DD step 18760999 load imb.: force 17.7% Step Time Lambda 18761000 375220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13672e+03 1.22008e+04 2.84289e+01 9.06611e+01 -9.11793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49525e+04 -1.52349e+04 -1.25910e+05 3.07323e+04 -9.51778e+04 Temperature Pressure (bar) Constr. rmsd 2.93969e+02 -4.50557e+01 1.84674e-04 DD step 18761499 load imb.: force 18.0% Step Time Lambda 18761500 375230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79503e+03 1.21165e+04 3.04340e+01 5.10361e+01 -9.03478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45131e+04 -1.51079e+04 -1.24976e+05 3.16659e+04 -9.33099e+04 Temperature Pressure (bar) Constr. rmsd 3.02899e+02 -3.07765e+00 2.01515e-04 DD step 18761999 load imb.: force 16.8% Step Time Lambda 18762000 375240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06133e+03 1.23258e+04 3.32431e+01 5.14823e+01 -9.12583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55086e+04 -1.53509e+04 -1.26646e+05 3.10210e+04 -9.56249e+04 Temperature Pressure (bar) Constr. rmsd 2.96731e+02 7.61800e+01 1.87051e-04 DD step 18762499 load imb.: force 18.5% Step Time Lambda 18762500 375250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02542e+03 1.22805e+04 4.66500e+01 6.49999e+01 -9.13952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47828e+04 -1.52374e+04 -1.25998e+05 3.14478e+04 -9.45501e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 -1.10568e+01 1.92251e-04 DD step 18762999 load imb.: force 23.2% Step Time Lambda 18763000 375260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96103e+03 1.22447e+04 2.44663e+01 6.09629e+01 -9.10417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51990e+04 -1.52001e+04 -1.26150e+05 3.15578e+04 -9.45918e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 7.45123e+01 1.99682e-04 DD step 18763499 load imb.: force 18.3% Step Time Lambda 18763500 375270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07646e+03 1.22347e+04 3.91078e+01 7.24069e+01 -9.11900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47861e+04 -1.52082e+04 -1.25762e+05 3.09783e+04 -9.47833e+04 Temperature Pressure (bar) Constr. rmsd 2.96322e+02 4.32323e+01 1.95393e-04 DD step 18763999 load imb.: force 21.2% Step Time Lambda 18764000 375280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01146e+03 1.22988e+04 4.95399e+01 4.88612e+01 -9.07812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49750e+04 -1.52973e+04 -1.25645e+05 3.14600e+04 -9.41849e+04 Temperature Pressure (bar) Constr. rmsd 3.00930e+02 -6.01887e+00 2.01949e-04 DD step 18764499 load imb.: force 16.6% Step Time Lambda 18764500 375290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02306e+03 1.21358e+04 4.28568e+01 7.47988e+01 -9.08046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45122e+04 -1.52572e+04 -1.25297e+05 3.13069e+04 -9.39905e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 5.80693e+01 1.91027e-04 DD step 18764999 load imb.: force 21.4% Step Time Lambda 18765000 375300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94127e+03 1.23210e+04 2.20497e+01 6.66465e+01 -9.14078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51521e+04 -1.53001e+04 -1.26509e+05 3.09074e+04 -9.56017e+04 Temperature Pressure (bar) Constr. rmsd 2.95644e+02 7.86165e-01 1.82318e-04 DD step 18765499 load imb.: force 19.8% Step Time Lambda 18765500 375310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98159e+03 1.20685e+04 2.39870e+01 4.74713e+01 -9.15952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49431e+04 -1.52378e+04 -1.26655e+05 3.14370e+04 -9.52176e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 -4.59830e+01 1.88727e-04 DD step 18765999 load imb.: force 20.2% Step Time Lambda 18766000 375320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96378e+03 1.22822e+04 3.08213e+01 5.67101e+01 -9.12859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43630e+04 -1.51430e+04 -1.25458e+05 3.11183e+04 -9.43400e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 2.17056e+01 1.90283e-04 DD step 18766499 load imb.: force 20.7% Step Time Lambda 18766500 375330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14445e+03 1.25438e+04 2.70601e+01 5.98704e+01 -9.14638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51258e+04 -1.53194e+04 -1.26134e+05 3.15092e+04 -9.46246e+04 Temperature Pressure (bar) Constr. rmsd 3.01401e+02 6.99352e+00 1.89359e-04 DD step 18766999 load imb.: force 17.8% Step Time Lambda 18767000 375340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89540e+03 1.21912e+04 4.66666e+01 5.93943e+01 -9.11009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40612e+04 -1.51092e+04 -1.25079e+05 3.09139e+04 -9.41648e+04 Temperature Pressure (bar) Constr. rmsd 2.95706e+02 2.27819e+01 1.93954e-04 DD step 18767499 load imb.: force 16.3% Step Time Lambda 18767500 375350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99455e+03 1.23588e+04 3.49194e+01 5.08138e+01 -9.08773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52915e+04 -1.52989e+04 -1.26029e+05 3.09007e+04 -9.51279e+04 Temperature Pressure (bar) Constr. rmsd 2.95581e+02 5.53449e+01 1.93728e-04 DD step 18767999 load imb.: force 19.8% Step Time Lambda 18768000 375360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03114e+03 1.21880e+04 2.47444e+01 4.01035e+01 -9.08028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43732e+04 -1.53010e+04 -1.25193e+05 3.16615e+04 -9.35315e+04 Temperature Pressure (bar) Constr. rmsd 3.02858e+02 2.76313e+01 1.96890e-04 DD step 18768499 load imb.: force 22.9% Step Time Lambda 18768500 375370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04683e+03 1.22302e+04 5.30943e+01 5.13206e+01 -9.09414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42800e+04 -1.52994e+04 -1.25139e+05 3.11693e+04 -9.39702e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 -5.78048e+01 1.89389e-04 DD step 18768999 load imb.: force 19.8% Step Time Lambda 18769000 375380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16307e+03 1.21536e+04 3.70658e+01 5.16230e+01 -9.13325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47284e+04 -1.52081e+04 -1.25864e+05 3.17577e+04 -9.41061e+04 Temperature Pressure (bar) Constr. rmsd 3.03778e+02 3.81426e+01 2.01432e-04 DD step 18769499 load imb.: force 18.3% Step Time Lambda 18769500 375390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98971e+03 1.20543e+04 3.73703e+01 6.89775e+01 -9.10930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46894e+04 -1.52312e+04 -1.25863e+05 3.10263e+04 -9.48369e+04 Temperature Pressure (bar) Constr. rmsd 2.96782e+02 7.11276e+01 1.95550e-04 DD step 18769999 load imb.: force 17.0% Step Time Lambda 18770000 375400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91366e+03 1.20831e+04 4.69515e+01 6.08378e+01 -9.16192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45234e+04 -1.51277e+04 -1.26166e+05 3.07214e+04 -9.54444e+04 Temperature Pressure (bar) Constr. rmsd 2.93865e+02 -6.36875e+01 1.90946e-04 DD step 18770499 load imb.: force 21.4% Step Time Lambda 18770500 375410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09116e+03 1.23507e+04 3.98598e+01 5.88175e+01 -9.08954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54957e+04 -1.52847e+04 -1.26135e+05 3.07912e+04 -9.53440e+04 Temperature Pressure (bar) Constr. rmsd 2.94533e+02 1.21211e+02 1.89040e-04 DD step 18770999 load imb.: force 18.6% Step Time Lambda 18771000 375420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23063e+03 1.22973e+04 2.35455e+01 6.71432e+01 -9.05873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51583e+04 -1.53889e+04 -1.25516e+05 3.12652e+04 -9.42507e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 7.33703e+01 1.91323e-04 DD step 18771499 load imb.: force 17.5% Step Time Lambda 18771500 375430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17745e+03 1.25383e+04 2.84897e+01 5.67451e+01 -9.15281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53017e+04 -1.53261e+04 -1.26355e+05 3.17792e+04 -9.45757e+04 Temperature Pressure (bar) Constr. rmsd 3.03983e+02 2.26333e+01 2.02937e-04 DD step 18771999 load imb.: force 23.7% Step Time Lambda 18772000 375440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32594e+03 1.22627e+04 3.62498e+01 5.82349e+01 -9.15438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42254e+04 -1.53541e+04 -1.25440e+05 3.17506e+04 -9.36895e+04 Temperature Pressure (bar) Constr. rmsd 3.03710e+02 1.92537e+00 1.95587e-04 DD step 18772499 load imb.: force 18.6% Step Time Lambda 18772500 375450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04474e+03 1.25616e+04 3.12554e+01 5.17957e+01 -9.11897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51816e+04 -1.52942e+04 -1.25976e+05 3.16285e+04 -9.43476e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 -1.33649e+01 2.02106e-04 DD step 18772999 load imb.: force 18.9% Step Time Lambda 18773000 375460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24005e+03 1.21799e+04 3.20348e+01 6.48528e+01 -9.17923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44960e+04 -1.52581e+04 -1.26030e+05 3.11777e+04 -9.48519e+04 Temperature Pressure (bar) Constr. rmsd 2.98230e+02 -8.78167e+01 1.90257e-04 DD step 18773499 load imb.: force 18.7% Step Time Lambda 18773500 375470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01729e+03 1.24234e+04 4.12446e+01 7.04120e+01 -9.11305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48041e+04 -1.52927e+04 -1.25675e+05 3.11134e+04 -9.45615e+04 Temperature Pressure (bar) Constr. rmsd 2.97614e+02 5.48154e+01 1.94202e-04 DD step 18773999 load imb.: force 22.2% Step Time Lambda 18774000 375480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14765e+03 1.24482e+04 2.21577e+01 5.21787e+01 -9.09601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49485e+04 -1.54322e+04 -1.25671e+05 3.10391e+04 -9.46315e+04 Temperature Pressure (bar) Constr. rmsd 2.96904e+02 -1.07471e+02 1.96884e-04 DD step 18774499 load imb.: force 18.7% Step Time Lambda 18774500 375490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86262e+03 1.23069e+04 3.92617e+01 6.50423e+01 -9.09452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44990e+04 -1.51499e+04 -1.25320e+05 3.16632e+04 -9.36570e+04 Temperature Pressure (bar) Constr. rmsd 3.02874e+02 3.24418e+00 1.92092e-04 DD step 18774999 load imb.: force 20.4% Step Time Lambda 18775000 375500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07950e+03 1.24143e+04 2.06375e+01 7.20583e+01 -9.12279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50747e+04 -1.52970e+04 -1.26013e+05 3.11430e+04 -9.48700e+04 Temperature Pressure (bar) Constr. rmsd 2.97898e+02 7.97457e+01 2.02922e-04 DD step 18775499 load imb.: force 20.3% Step Time Lambda 18775500 375510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03071e+03 1.20398e+04 3.66232e+01 6.34704e+01 -9.10002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43111e+04 -1.50897e+04 -1.25230e+05 3.13546e+04 -9.38759e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 5.69917e+01 1.88202e-04 DD step 18775999 load imb.: force 21.4% Step Time Lambda 18776000 375520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19422e+03 1.22512e+04 3.87493e+01 6.04681e+01 -9.08566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49541e+04 -1.52572e+04 -1.25523e+05 3.16531e+04 -9.38702e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 1.03773e+02 2.01100e-04 DD step 18776499 load imb.: force 16.4% Step Time Lambda 18776500 375530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01144e+03 1.21337e+04 3.87798e+01 5.77131e+01 -9.08563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45383e+04 -1.50771e+04 -1.25230e+05 3.10353e+04 -9.41947e+04 Temperature Pressure (bar) Constr. rmsd 2.96868e+02 2.66110e+01 1.99117e-04 DD step 18776999 load imb.: force 24.9% Step Time Lambda 18777000 375540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07930e+03 1.23243e+04 2.82484e+01 6.30900e+01 -9.14123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46010e+04 -1.52463e+04 -1.25765e+05 3.15702e+04 -9.41943e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 -4.88069e+01 2.00159e-04 DD step 18777499 load imb.: force 21.6% Step Time Lambda 18777500 375550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94376e+03 1.24394e+04 3.58532e+01 5.08110e+01 -9.08468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52265e+04 -1.53042e+04 -1.25908e+05 3.15495e+04 -9.43582e+04 Temperature Pressure (bar) Constr. rmsd 3.01786e+02 -1.24750e+01 2.04536e-04 DD step 18777999 load imb.: force 18.2% Step Time Lambda 18778000 375560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06034e+03 1.17898e+04 3.45833e+01 6.61463e+01 -9.07761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42196e+04 -1.49614e+04 -1.25006e+05 3.18057e+04 -9.32005e+04 Temperature Pressure (bar) Constr. rmsd 3.04237e+02 3.04192e+01 2.13081e-04 DD step 18778499 load imb.: force 19.1% Step Time Lambda 18778500 375570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01510e+03 1.22364e+04 4.76391e+01 4.84792e+01 -9.14300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42736e+04 -1.51565e+04 -1.25512e+05 3.16648e+04 -9.38476e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 -3.23134e+01 2.00871e-04 DD step 18778999 load imb.: force 20.6% Step Time Lambda 18779000 375580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11860e+03 1.23429e+04 3.50179e+01 9.02423e+01 -9.10115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42313e+04 -1.52539e+04 -1.24910e+05 3.09114e+04 -9.39985e+04 Temperature Pressure (bar) Constr. rmsd 2.95682e+02 -1.13402e+02 1.99157e-04 DD step 18779499 load imb.: force 20.6% Step Time Lambda 18779500 375590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97024e+03 1.21090e+04 4.72495e+01 3.96153e+01 -9.10054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50960e+04 -1.52070e+04 -1.26142e+05 3.12137e+04 -9.49286e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 -4.17051e+01 1.90543e-04 DD step 18779999 load imb.: force 18.2% Step Time Lambda 18780000 375600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09710e+03 1.24047e+04 2.75721e+01 6.57766e+01 -9.13374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51775e+04 -1.52913e+04 -1.26211e+05 3.14109e+04 -9.48001e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 5.86731e+01 1.95574e-04 DD step 18780499 load imb.: force 19.2% Step Time Lambda 18780500 375610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08392e+03 1.21607e+04 2.86346e+01 6.46349e+01 -9.13350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42197e+04 -1.50924e+04 -1.25309e+05 3.14454e+04 -9.38638e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 -4.28523e+01 2.06984e-04 DD step 18780999 load imb.: force 19.6% Step Time Lambda 18781000 375620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96570e+03 1.22610e+04 2.70503e+01 5.77929e+01 -9.10274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47238e+04 -1.52458e+04 -1.25686e+05 3.15318e+04 -9.41537e+04 Temperature Pressure (bar) Constr. rmsd 3.01617e+02 5.40461e+01 2.08553e-04 DD step 18781499 load imb.: force 20.2% Step Time Lambda 18781500 375630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96362e+03 1.21475e+04 1.57840e+01 4.54523e+01 -9.13850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40770e+04 -1.52011e+04 -1.25491e+05 3.13839e+04 -9.41068e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 -5.36226e+01 2.06880e-04 DD step 18781999 load imb.: force 26.4% Step Time Lambda 18782000 375640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16660e+03 1.21172e+04 2.20649e+01 6.73549e+01 -9.12326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45814e+04 -1.52869e+04 -1.25728e+05 3.17033e+04 -9.40244e+04 Temperature Pressure (bar) Constr. rmsd 3.03257e+02 -3.18329e+01 1.90884e-04 DD step 18782499 load imb.: force 19.9% Step Time Lambda 18782500 375650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05319e+03 1.20589e+04 2.57081e+01 8.32811e+01 -9.17221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41587e+04 -1.52239e+04 -1.25884e+05 3.15421e+04 -9.43415e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 3.43774e+01 1.87957e-04 DD step 18782999 load imb.: force 20.0% Step Time Lambda 18783000 375660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98568e+03 1.24187e+04 3.54413e+01 6.79850e+01 -9.11599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51411e+04 -1.52578e+04 -1.26051e+05 3.13520e+04 -9.46991e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 -1.35753e+01 1.98301e-04 DD step 18783499 load imb.: force 19.6% Step Time Lambda 18783500 375670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05591e+03 1.23348e+04 2.37437e+01 4.56425e+01 -9.03277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50842e+04 -1.53409e+04 -1.25293e+05 3.09352e+04 -9.43575e+04 Temperature Pressure (bar) Constr. rmsd 2.95910e+02 4.82297e+01 1.92929e-04 DD step 18783999 load imb.: force 21.4% Step Time Lambda 18784000 375680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94644e+03 1.23008e+04 2.53646e+01 4.90552e+01 -9.10675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47798e+04 -1.54291e+04 -1.25955e+05 3.13043e+04 -9.46505e+04 Temperature Pressure (bar) Constr. rmsd 2.99441e+02 -7.86852e+01 1.87280e-04 DD step 18784499 load imb.: force 20.3% Step Time Lambda 18784500 375690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04555e+03 1.22614e+04 2.12391e+01 5.73610e+01 -9.08218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46247e+04 -1.53281e+04 -1.25389e+05 3.11948e+04 -9.41943e+04 Temperature Pressure (bar) Constr. rmsd 2.98393e+02 9.75196e+00 1.89312e-04 DD step 18784999 load imb.: force 19.8% Step Time Lambda 18785000 375700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08013e+03 1.22593e+04 3.41016e+01 6.36571e+01 -9.13144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52529e+04 -1.52313e+04 -1.26361e+05 3.13998e+04 -9.49616e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 2.91265e+00 1.84461e-04 DD step 18785499 load imb.: force 21.2% Step Time Lambda 18785500 375710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03858e+03 1.22760e+04 2.18941e+01 3.87691e+01 -9.04301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46752e+04 -1.51457e+04 -1.24876e+05 3.16493e+04 -9.32265e+04 Temperature Pressure (bar) Constr. rmsd 3.02741e+02 -2.98933e+00 2.02387e-04 DD step 18785999 load imb.: force 20.3% Step Time Lambda 18786000 375720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93040e+03 1.22199e+04 3.39120e+01 7.00028e+01 -9.15635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46592e+04 -1.52367e+04 -1.26205e+05 3.12943e+04 -9.49109e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 -1.16799e+02 1.89950e-04 DD step 18786499 load imb.: force 23.4% Step Time Lambda 18786500 375730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02867e+03 1.25806e+04 3.40672e+01 5.03918e+01 -9.08695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48840e+04 -1.53651e+04 -1.25425e+05 3.14171e+04 -9.40077e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 -1.33885e+02 2.10794e-04 DD step 18786999 load imb.: force 25.0% Step Time Lambda 18787000 375740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19492e+03 1.21846e+04 2.42412e+01 5.61364e+01 -9.13268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47928e+04 -1.52780e+04 -1.25938e+05 3.10016e+04 -9.49361e+04 Temperature Pressure (bar) Constr. rmsd 2.96546e+02 -1.41882e+01 2.07756e-04 DD step 18787499 load imb.: force 23.5% Step Time Lambda 18787500 375750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86016e+03 1.22124e+04 2.39022e+01 6.91989e+01 -9.04945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50710e+04 -1.51389e+04 -1.25539e+05 3.18486e+04 -9.36901e+04 Temperature Pressure (bar) Constr. rmsd 3.04648e+02 2.69468e+01 1.92271e-04 DD step 18787999 load imb.: force 18.3% Step Time Lambda 18788000 375760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09912e+03 1.20562e+04 2.81257e+01 6.09534e+01 -9.15354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39188e+04 -1.50105e+04 -1.25220e+05 3.15095e+04 -9.37107e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 2.92508e+01 1.88585e-04 DD step 18788499 load imb.: force 16.1% Step Time Lambda 18788500 375770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77864e+03 1.23871e+04 2.93437e+01 4.46606e+01 -9.00877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49314e+04 -1.53322e+04 -1.25112e+05 3.16874e+04 -9.34241e+04 Temperature Pressure (bar) Constr. rmsd 3.03106e+02 2.32554e+01 2.09935e-04 DD step 18788999 load imb.: force 16.0% Step Time Lambda 18789000 375780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20297e+03 1.23166e+04 4.79579e+01 4.94994e+01 -9.13363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39665e+04 -1.53270e+04 -1.25013e+05 3.13435e+04 -9.36692e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 -6.09460e+01 1.86258e-04 DD step 18789499 load imb.: force 17.2% Step Time Lambda 18789500 375790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96858e+03 1.19548e+04 3.75534e+01 6.57622e+01 -9.10024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43563e+04 -1.51099e+04 -1.25442e+05 3.15474e+04 -9.38944e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 5.81901e+01 1.95896e-04 DD step 18789999 load imb.: force 19.1% Step Time Lambda 18790000 375800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06273e+03 1.22024e+04 3.57596e+01 7.20976e+01 -9.13003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44851e+04 -1.52970e+04 -1.25710e+05 3.15903e+04 -9.41192e+04 Temperature Pressure (bar) Constr. rmsd 3.02177e+02 -1.29454e+01 1.89791e-04 DD step 18790499 load imb.: force 19.0% Step Time Lambda 18790500 375810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12330e+03 1.23048e+04 2.70619e+01 5.32999e+01 -9.13086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52192e+04 -1.53897e+04 -1.26409e+05 3.13083e+04 -9.51008e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 6.34015e+01 1.89023e-04 DD step 18790999 load imb.: force 20.4% Step Time Lambda 18791000 375820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16480e+03 1.22164e+04 3.45183e+01 3.82046e+01 -9.13106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48508e+04 -1.53334e+04 -1.26041e+05 3.09973e+04 -9.50436e+04 Temperature Pressure (bar) Constr. rmsd 2.96504e+02 -3.15153e+01 1.86559e-04 DD step 18791499 load imb.: force 21.8% Step Time Lambda 18791500 375830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04103e+03 1.23547e+04 1.74396e+01 6.97866e+01 -9.09235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45377e+04 -1.52427e+04 -1.25221e+05 3.13544e+04 -9.38665e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 4.22256e+01 2.01828e-04 DD step 18791999 load imb.: force 23.2% Step Time Lambda 18792000 375840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08470e+03 1.21511e+04 3.71294e+01 5.56819e+01 -9.07775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46294e+04 -1.51721e+04 -1.25250e+05 3.12641e+04 -9.39862e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 6.79509e+01 2.01291e-04 DD step 18792499 load imb.: force 23.4% Step Time Lambda 18792500 375850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15516e+03 1.24460e+04 2.49115e+01 6.51318e+01 -9.13627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47299e+04 -1.52319e+04 -1.25633e+05 3.16825e+04 -9.39508e+04 Temperature Pressure (bar) Constr. rmsd 3.03058e+02 8.27404e+01 1.99404e-04 DD step 18792999 load imb.: force 18.4% Step Time Lambda 18793000 375860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83787e+03 1.24986e+04 2.43632e+01 5.98667e+01 -9.12981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52318e+04 -1.54101e+04 -1.26519e+05 3.12796e+04 -9.52398e+04 Temperature Pressure (bar) Constr. rmsd 2.99204e+02 -1.96285e+00 2.02671e-04 DD step 18793499 load imb.: force 21.5% Step Time Lambda 18793500 375870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09854e+03 1.23610e+04 2.71342e+01 7.76886e+01 -9.07547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48638e+04 -1.52521e+04 -1.25306e+05 3.16733e+04 -9.36330e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 -1.77653e+01 1.88540e-04 DD step 18793999 load imb.: force 20.1% Step Time Lambda 18794000 375880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05268e+03 1.23265e+04 3.04244e+01 8.55092e+01 -9.09208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47801e+04 -1.52505e+04 -1.25456e+05 3.17951e+04 -9.36613e+04 Temperature Pressure (bar) Constr. rmsd 3.04135e+02 -8.54838e+00 1.95920e-04 DD step 18794499 load imb.: force 20.7% Step Time Lambda 18794500 375890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04194e+03 1.23543e+04 2.66149e+01 4.16847e+01 -9.14357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50844e+04 -1.52889e+04 -1.26344e+05 3.17197e+04 -9.46248e+04 Temperature Pressure (bar) Constr. rmsd 3.03414e+02 4.64160e+01 1.97774e-04 DD step 18794999 load imb.: force 18.5% Step Time Lambda 18795000 375900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97327e+03 1.22224e+04 2.48345e+01 7.17229e+01 -9.14724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42127e+04 -1.50828e+04 -1.25476e+05 3.10760e+04 -9.43997e+04 Temperature Pressure (bar) Constr. rmsd 2.97257e+02 3.51085e+01 1.93521e-04 DD step 18795499 load imb.: force 15.9% Step Time Lambda 18795500 375910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98570e+03 1.19829e+04 4.08779e+01 6.06843e+01 -9.05280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44589e+04 -1.49625e+04 -1.24879e+05 3.17419e+04 -9.31373e+04 Temperature Pressure (bar) Constr. rmsd 3.03627e+02 -1.49712e+01 1.88111e-04 DD step 18795999 load imb.: force 20.1% Step Time Lambda 18796000 375920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03025e+03 1.23248e+04 2.39245e+01 5.39793e+01 -9.11180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49594e+04 -1.52431e+04 -1.25888e+05 3.15901e+04 -9.42975e+04 Temperature Pressure (bar) Constr. rmsd 3.02175e+02 -3.73466e+00 2.05508e-04 DD step 18796499 load imb.: force 20.8% Step Time Lambda 18796500 375930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00259e+03 1.20099e+04 3.17910e+01 4.49807e+01 -9.09864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43502e+04 -1.51282e+04 -1.25376e+05 3.15693e+04 -9.38063e+04 Temperature Pressure (bar) Constr. rmsd 3.01976e+02 5.82492e+01 2.04940e-04 DD step 18796999 load imb.: force 21.4% Step Time Lambda 18797000 375940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13546e+03 1.21831e+04 3.12057e+01 6.47274e+01 -9.04788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52362e+04 -1.52779e+04 -1.25579e+05 3.19359e+04 -9.36426e+04 Temperature Pressure (bar) Constr. rmsd 3.05483e+02 9.01501e+01 2.04509e-04 DD step 18797499 load imb.: force 17.0% Step Time Lambda 18797500 375950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98954e+03 1.23088e+04 2.81841e+01 7.07782e+01 -9.05720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50892e+04 -1.52774e+04 -1.25541e+05 3.13441e+04 -9.41973e+04 Temperature Pressure (bar) Constr. rmsd 2.99822e+02 7.07193e+01 1.94803e-04 DD step 18797999 load imb.: force 19.5% Step Time Lambda 18798000 375960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85895e+03 1.23246e+04 2.07114e+01 5.31446e+01 -9.10114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51462e+04 -1.51363e+04 -1.26036e+05 3.13724e+04 -9.46641e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 -1.29504e+01 1.86419e-04 DD step 18798499 load imb.: force 21.7% Step Time Lambda 18798500 375970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09188e+03 1.24441e+04 4.15806e+01 4.34258e+01 -9.11024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50748e+04 -1.53005e+04 -1.25857e+05 3.16786e+04 -9.41780e+04 Temperature Pressure (bar) Constr. rmsd 3.03022e+02 3.90477e+01 2.02039e-04 DD step 18798999 load imb.: force 21.7% Step Time Lambda 18799000 375980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17051e+03 1.22739e+04 3.32840e+01 6.71799e+01 -9.05635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51866e+04 -1.52664e+04 -1.25472e+05 3.16370e+04 -9.38346e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 5.31360e+01 1.92871e-04 DD step 18799499 load imb.: force 16.8% Step Time Lambda 18799500 375990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22388e+03 1.22703e+04 1.89517e+01 6.33878e+01 -9.16561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48203e+04 -1.53284e+04 -1.26228e+05 3.14770e+04 -9.47513e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 -5.52183e+01 2.04200e-04 DD step 18799999 load imb.: force 20.0% Step Time Lambda 18800000 376000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18217e+03 1.22959e+04 2.95470e+01 7.22172e+01 -9.13758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51250e+04 -1.52811e+04 -1.26202e+05 3.14518e+04 -9.47503e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 7.81397e+01 1.95334e-04 DD step 18800499 load imb.: force 19.1% Step Time Lambda 18800500 376010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79656e+03 1.21566e+04 2.64601e+01 5.50855e+01 -9.06892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48233e+04 -1.50500e+04 -1.25528e+05 3.11331e+04 -9.43947e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 -2.22919e+01 1.97621e-04 DD step 18800999 load imb.: force 20.4% Step Time Lambda 18801000 376020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06680e+03 1.23899e+04 2.25392e+01 5.46390e+01 -9.09368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49664e+04 -1.53636e+04 -1.25733e+05 3.14209e+04 -9.43121e+04 Temperature Pressure (bar) Constr. rmsd 3.00556e+02 3.49128e+01 1.97289e-04 DD step 18801499 load imb.: force 18.7% Step Time Lambda 18801500 376030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14439e+03 1.24065e+04 3.26281e+01 5.01717e+01 -9.09029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52032e+04 -1.54216e+04 -1.25894e+05 3.15577e+04 -9.43363e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 1.15805e+02 1.98726e-04 DD step 18801999 load imb.: force 17.5% Step Time Lambda 18802000 376040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91563e+03 1.22157e+04 2.16192e+01 6.48522e+01 -9.04417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51732e+04 -1.52499e+04 -1.25647e+05 3.15725e+04 -9.40745e+04 Temperature Pressure (bar) Constr. rmsd 3.02007e+02 2.27957e+01 2.16785e-04 DD step 18802499 load imb.: force 20.8% Step Time Lambda 18802500 376050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03184e+03 1.20480e+04 2.84557e+01 5.21299e+01 -9.12809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45498e+04 -1.51978e+04 -1.25868e+05 3.16071e+04 -9.42609e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 3.13774e+01 1.97630e-04 DD step 18802999 load imb.: force 19.5% Step Time Lambda 18803000 376060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12837e+03 1.22462e+04 3.36023e+01 4.89398e+01 -9.10512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46659e+04 -1.52693e+04 -1.25529e+05 3.15240e+04 -9.40053e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 -4.02393e+01 2.00479e-04 DD step 18803499 load imb.: force 20.4% Step Time Lambda 18803500 376070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10580e+03 1.23356e+04 1.92177e+01 7.19968e+01 -9.10968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49346e+04 -1.53258e+04 -1.25825e+05 3.14792e+04 -9.43455e+04 Temperature Pressure (bar) Constr. rmsd 3.01114e+02 -3.39488e+01 1.97459e-04 DD step 18803999 load imb.: force 18.7% Step Time Lambda 18804000 376080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14778e+03 1.24785e+04 1.73284e+01 4.35708e+01 -9.12486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46591e+04 -1.53235e+04 -1.25544e+05 3.12803e+04 -9.42638e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 3.26256e+00 1.92051e-04 DD step 18804499 load imb.: force 21.7% Step Time Lambda 18804500 376090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00983e+03 1.22362e+04 2.90463e+01 5.20558e+01 -9.08835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48773e+04 -1.52567e+04 -1.25690e+05 3.11891e+04 -9.45013e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 -1.06064e+01 1.97859e-04 DD step 18804999 load imb.: force 22.2% Step Time Lambda 18805000 376100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99573e+03 1.23867e+04 2.70129e+01 3.68481e+01 -9.09785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43549e+04 -1.52972e+04 -1.25184e+05 3.17583e+04 -9.34261e+04 Temperature Pressure (bar) Constr. rmsd 3.03784e+02 -4.99400e+01 2.06978e-04 DD step 18805499 load imb.: force 18.0% Step Time Lambda 18805500 376110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84892e+03 1.23591e+04 3.87074e+01 4.98078e+01 -9.06237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55813e+04 -1.53146e+04 -1.26223e+05 3.15557e+04 -9.46674e+04 Temperature Pressure (bar) Constr. rmsd 3.01845e+02 3.33091e+01 2.05600e-04 DD step 18805999 load imb.: force 21.0% Step Time Lambda 18806000 376120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14300e+03 1.21842e+04 2.17585e+01 7.23137e+01 -9.14174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42949e+04 -1.52214e+04 -1.25513e+05 3.12584e+04 -9.42541e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 4.52603e+01 1.86880e-04 DD step 18806499 load imb.: force 19.9% Step Time Lambda 18806500 376130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94914e+03 1.21015e+04 3.29385e+01 6.55167e+01 -9.13658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47851e+04 -1.52435e+04 -1.26245e+05 3.16637e+04 -9.45816e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 1.41919e+02 2.05379e-04 DD step 18806999 load imb.: force 17.6% Step Time Lambda 18807000 376140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13750e+03 1.22862e+04 3.34469e+01 7.04132e+01 -9.11896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46156e+04 -1.53157e+04 -1.25593e+05 3.14539e+04 -9.41393e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 -3.42631e+01 1.92436e-04 DD step 18807499 load imb.: force 18.3% Step Time Lambda 18807500 376150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16228e+03 1.22035e+04 3.44560e+01 6.64190e+01 -9.07830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50689e+04 -1.52289e+04 -1.25614e+05 3.12596e+04 -9.43545e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 -3.18160e+01 1.92311e-04 DD step 18807999 load imb.: force 22.2% Step Time Lambda 18808000 376160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01203e+03 1.23794e+04 2.84058e+01 7.75225e+01 -9.13923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51853e+04 -1.53430e+04 -1.26423e+05 3.10711e+04 -9.53522e+04 Temperature Pressure (bar) Constr. rmsd 2.97210e+02 -1.15464e+01 1.95614e-04 DD step 18808499 load imb.: force 22.6% Step Time Lambda 18808500 376170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10317e+03 1.21403e+04 3.71295e+01 6.13494e+01 -9.14853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45615e+04 -1.52166e+04 -1.25921e+05 3.14026e+04 -9.45189e+04 Temperature Pressure (bar) Constr. rmsd 3.00381e+02 -3.23716e+01 2.05287e-04 DD step 18808999 load imb.: force 20.6% Step Time Lambda 18809000 376180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03172e+03 1.22769e+04 3.49856e+01 6.86980e+01 -9.12831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45333e+04 -1.52963e+04 -1.25700e+05 3.13383e+04 -9.43620e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 -1.89899e+01 2.01860e-04 DD step 18809499 load imb.: force 21.4% Step Time Lambda 18809500 376190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02343e+03 1.24043e+04 4.24142e+01 5.83421e+01 -9.06447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50444e+04 -1.53632e+04 -1.25524e+05 3.12339e+04 -9.42899e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 -1.53610e+01 1.82587e-04 DD step 18809999 load imb.: force 22.2% Step Time Lambda 18810000 376200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04600e+03 1.24088e+04 2.77723e+01 7.18404e+01 -9.08973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55589e+04 -1.53581e+04 -1.26260e+05 3.14950e+04 -9.47648e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 7.85420e+00 2.04564e-04 DD step 18810499 load imb.: force 17.1% Step Time Lambda 18810500 376210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84562e+03 1.23913e+04 3.25672e+01 7.04776e+01 -9.09969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49410e+04 -1.52759e+04 -1.25874e+05 3.15508e+04 -9.43231e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 1.29620e+01 1.97588e-04 DD step 18810999 load imb.: force 22.9% Step Time Lambda 18811000 376220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99752e+03 1.23997e+04 2.01709e+01 5.55960e+01 -9.12319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47470e+04 -1.53641e+04 -1.25870e+05 3.16404e+04 -9.42297e+04 Temperature Pressure (bar) Constr. rmsd 3.02656e+02 -4.31234e+01 1.96434e-04 DD step 18811499 load imb.: force 22.3% Step Time Lambda 18811500 376230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96769e+03 1.22752e+04 3.26623e+01 3.51555e+01 -9.13194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49779e+04 -1.52748e+04 -1.26261e+05 3.15717e+04 -9.46897e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 1.58726e+01 1.94585e-04 DD step 18811999 load imb.: force 21.1% Step Time Lambda 18812000 376240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07872e+03 1.24404e+04 2.31159e+01 5.44040e+01 -9.09579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45363e+04 -1.52138e+04 -1.25111e+05 3.13361e+04 -9.37753e+04 Temperature Pressure (bar) Constr. rmsd 2.99745e+02 2.93290e+00 2.00793e-04 DD step 18812499 load imb.: force 17.2% Step Time Lambda 18812500 376250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02508e+03 1.22711e+04 2.58391e+01 5.59478e+01 -9.04920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50662e+04 -1.51995e+04 -1.25380e+05 3.12671e+04 -9.41126e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 7.18438e+01 1.93862e-04 DD step 18812999 load imb.: force 17.8% Step Time Lambda 18813000 376260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27648e+03 1.20284e+04 2.66658e+01 4.91954e+01 -9.12553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42864e+04 -1.51928e+04 -1.25354e+05 3.13022e+04 -9.40515e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 1.97745e+01 1.89468e-04 DD step 18813499 load imb.: force 19.4% Step Time Lambda 18813500 376270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03975e+03 1.21002e+04 1.87270e+01 6.59361e+01 -9.12333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41246e+04 -1.52271e+04 -1.25360e+05 3.13620e+04 -9.39983e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 -1.20555e+02 1.95335e-04 DD step 18813999 load imb.: force 24.4% Step Time Lambda 18814000 376280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19695e+03 1.23004e+04 3.62194e+01 5.93762e+01 -9.15129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46081e+04 -1.51761e+04 -1.25704e+05 3.19706e+04 -9.37336e+04 Temperature Pressure (bar) Constr. rmsd 3.05814e+02 9.86775e+00 2.02577e-04 DD step 18814499 load imb.: force 22.3% Step Time Lambda 18814500 376290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02103e+03 1.21775e+04 4.28879e+01 5.09617e+01 -9.10149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48979e+04 -1.51370e+04 -1.25757e+05 3.15273e+04 -9.42301e+04 Temperature Pressure (bar) Constr. rmsd 3.01574e+02 1.23945e+02 2.08823e-04 DD step 18814999 load imb.: force 17.5% Step Time Lambda 18815000 376300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21391e+03 1.21133e+04 2.25764e+01 4.16732e+01 -9.14768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45394e+04 -1.51121e+04 -1.25737e+05 3.12820e+04 -9.44549e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 7.36996e+01 1.88020e-04 DD step 18815499 load imb.: force 18.5% Step Time Lambda 18815500 376310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09047e+03 1.23910e+04 4.34307e+01 5.70447e+01 -9.13811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48752e+04 -1.52577e+04 -1.25932e+05 3.14271e+04 -9.45050e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 1.13251e+01 2.00069e-04 DD step 18815999 load imb.: force 20.0% Step Time Lambda 18816000 376320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19116e+03 1.23257e+04 2.36846e+01 5.60823e+01 -9.15113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48899e+04 -1.52926e+04 -1.26097e+05 3.09894e+04 -9.51077e+04 Temperature Pressure (bar) Constr. rmsd 2.96429e+02 1.35365e+02 1.85113e-04 DD step 18816499 load imb.: force 19.2% Step Time Lambda 18816500 376330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32512e+03 1.20702e+04 3.63594e+01 3.65553e+01 -9.16248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36301e+04 -1.52262e+04 -1.25013e+05 3.16575e+04 -9.33554e+04 Temperature Pressure (bar) Constr. rmsd 3.02819e+02 -1.03344e+02 1.90541e-04 DD step 18816999 load imb.: force 19.9% Step Time Lambda 18817000 376340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29737e+03 1.27010e+04 3.23699e+01 5.74915e+01 -9.13786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54839e+04 -1.54642e+04 -1.26238e+05 3.13061e+04 -9.49322e+04 Temperature Pressure (bar) Constr. rmsd 2.99458e+02 5.60274e+01 1.97024e-04 DD step 18817499 load imb.: force 20.9% Step Time Lambda 18817500 376350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95367e+03 1.20536e+04 2.38673e+01 6.45609e+01 -9.10095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45063e+04 -1.52186e+04 -1.25639e+05 3.15341e+04 -9.41046e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 -1.35209e+01 1.96994e-04 DD step 18817999 load imb.: force 20.5% Step Time Lambda 18818000 376360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22573e+03 1.21817e+04 2.44828e+01 6.56994e+01 -9.15189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43419e+04 -1.52994e+04 -1.25663e+05 3.09349e+04 -9.47277e+04 Temperature Pressure (bar) Constr. rmsd 2.95907e+02 -3.43038e+00 2.05050e-04 DD step 18818499 load imb.: force 19.5% Step Time Lambda 18818500 376370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95207e+03 1.24062e+04 2.50985e+01 5.73618e+01 -9.06155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50511e+04 -1.53647e+04 -1.25591e+05 3.16079e+04 -9.39827e+04 Temperature Pressure (bar) Constr. rmsd 3.02345e+02 6.44765e+01 1.98519e-04 DD step 18818999 load imb.: force 20.4% Step Time Lambda 18819000 376380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22418e+03 1.22952e+04 4.19255e+01 5.57247e+01 -9.17946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44969e+04 -1.52447e+04 -1.25919e+05 3.12117e+04 -9.47075e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 -2.72047e+01 1.90513e-04 DD step 18819499 load imb.: force 24.5% Step Time Lambda 18819500 376390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96845e+03 1.21239e+04 2.61868e+01 6.89894e+01 -9.11198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43849e+04 -1.50603e+04 -1.25377e+05 3.11378e+04 -9.42397e+04 Temperature Pressure (bar) Constr. rmsd 2.97848e+02 1.50798e+01 1.95228e-04 DD step 18819999 load imb.: force 19.0% Step Time Lambda 18820000 376400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10007e+03 1.23657e+04 1.89301e+01 6.67975e+01 -9.11450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45643e+04 -1.51731e+04 -1.25331e+05 3.11284e+04 -9.42024e+04 Temperature Pressure (bar) Constr. rmsd 2.97759e+02 -1.19422e+01 2.01045e-04 DD step 18820499 load imb.: force 18.2% Step Time Lambda 18820500 376410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18124e+03 1.22891e+04 3.27833e+01 5.60798e+01 -9.13555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42101e+04 -1.52578e+04 -1.25264e+05 3.12889e+04 -9.39752e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 -1.26412e+01 1.86649e-04 DD step 18820999 load imb.: force 20.7% Step Time Lambda 18821000 376420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98075e+03 1.22826e+04 2.71370e+01 6.22344e+01 -9.15617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48059e+04 -1.53821e+04 -1.26397e+05 3.14162e+04 -9.49808e+04 Temperature Pressure (bar) Constr. rmsd 3.00511e+02 -2.37528e+01 1.90075e-04 DD step 18821499 load imb.: force 20.9% Step Time Lambda 18821500 376430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06326e+03 1.24137e+04 3.22618e+01 7.31654e+01 -9.09899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53885e+04 -1.53931e+04 -1.26189e+05 3.18291e+04 -9.43599e+04 Temperature Pressure (bar) Constr. rmsd 3.04461e+02 -5.43624e+00 2.01790e-04 DD step 18821999 load imb.: force 19.4% Step Time Lambda 18822000 376440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08256e+03 1.20507e+04 2.74163e+01 5.86985e+01 -9.10210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45110e+04 -1.50792e+04 -1.25392e+05 3.09686e+04 -9.44232e+04 Temperature Pressure (bar) Constr. rmsd 2.96230e+02 -8.50799e+01 1.91610e-04 DD step 18822499 load imb.: force 18.5% Step Time Lambda 18822500 376450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06353e+03 1.21771e+04 3.21419e+01 7.13933e+01 -9.11379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45522e+04 -1.52108e+04 -1.25557e+05 3.13690e+04 -9.41879e+04 Temperature Pressure (bar) Constr. rmsd 3.00060e+02 6.30038e+01 1.93027e-04 DD step 18822999 load imb.: force 17.6% Step Time Lambda 18823000 376460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10719e+03 1.24079e+04 4.28969e+01 5.34032e+01 -9.12419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48115e+04 -1.54012e+04 -1.25843e+05 3.13261e+04 -9.45171e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 -1.47368e+01 1.78645e-04 DD step 18823499 load imb.: force 18.7% Step Time Lambda 18823500 376470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06488e+03 1.22900e+04 3.19418e+01 4.99864e+01 -9.05348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48262e+04 -1.52711e+04 -1.25195e+05 3.14778e+04 -9.37175e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 -2.23211e+01 1.93831e-04 DD step 18823999 load imb.: force 18.9% Step Time Lambda 18824000 376480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19313e+03 1.23579e+04 2.12267e+01 6.69095e+01 -9.13260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50729e+04 -1.53273e+04 -1.26087e+05 3.18564e+04 -9.42306e+04 Temperature Pressure (bar) Constr. rmsd 3.04722e+02 2.72382e+01 1.93527e-04 DD step 18824499 load imb.: force 17.7% Step Time Lambda 18824500 376490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31685e+03 1.20348e+04 3.68810e+01 5.77129e+01 -9.15310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41017e+04 -1.52022e+04 -1.25389e+05 3.10961e+04 -9.42925e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 -4.10354e+01 1.86890e-04 DD step 18824999 load imb.: force 19.6% Step Time Lambda 18825000 376500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28391e+03 1.21147e+04 1.79722e+01 5.55150e+01 -9.13004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42224e+04 -1.52567e+04 -1.25307e+05 3.12698e+04 -9.40377e+04 Temperature Pressure (bar) Constr. rmsd 2.99110e+02 -2.95302e+00 1.95600e-04 DD step 18825499 load imb.: force 17.3% Step Time Lambda 18825500 376510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36848e+03 1.22465e+04 4.45927e+01 6.49979e+01 -9.16051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48447e+04 -1.53479e+04 -1.26073e+05 3.15340e+04 -9.45392e+04 Temperature Pressure (bar) Constr. rmsd 3.01638e+02 -2.73810e+01 2.01938e-04 DD step 18825999 load imb.: force 17.5% Step Time Lambda 18826000 376520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16059e+03 1.23341e+04 4.00169e+01 6.16311e+01 -9.16616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43031e+04 -1.52403e+04 -1.25609e+05 3.15219e+04 -9.40868e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 -1.35568e+02 2.01667e-04 DD step 18826499 load imb.: force 18.6% Step Time Lambda 18826500 376530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01472e+03 1.21596e+04 2.67164e+01 4.91314e+01 -9.11591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41679e+04 -1.51015e+04 -1.25178e+05 3.09269e+04 -9.42514e+04 Temperature Pressure (bar) Constr. rmsd 2.95831e+02 5.46836e+01 1.88291e-04 DD step 18826999 load imb.: force 18.3% Step Time Lambda 18827000 376540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05781e+03 1.22925e+04 2.46862e+01 8.16471e+01 -9.10530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47652e+04 -1.53149e+04 -1.25677e+05 3.13982e+04 -9.42783e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 -1.08338e+01 1.99998e-04 DD step 18827499 load imb.: force 19.0% Step Time Lambda 18827500 376550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10755e+03 1.21795e+04 4.60766e+01 6.95471e+01 -9.11484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48909e+04 -1.51610e+04 -1.25798e+05 3.11671e+04 -9.46305e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 -3.88906e+00 1.94260e-04 DD step 18827999 load imb.: force 21.3% Step Time Lambda 18828000 376560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95196e+03 1.21502e+04 2.66783e+01 6.09001e+01 -9.13816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45831e+04 -1.51263e+04 -1.25901e+05 3.12848e+04 -9.46164e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 1.01306e+02 1.85225e-04 DD step 18828499 load imb.: force 19.6% Step Time Lambda 18828500 376570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01339e+03 1.23308e+04 2.67186e+01 6.08561e+01 -9.15486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50448e+04 -1.52370e+04 -1.26399e+05 3.10878e+04 -9.53109e+04 Temperature Pressure (bar) Constr. rmsd 2.97370e+02 -4.10823e+01 1.92510e-04 DD step 18828999 load imb.: force 21.7% Step Time Lambda 18829000 376580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10700e+03 1.22831e+04 2.86547e+01 5.96790e+01 -9.12492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49737e+04 -1.53914e+04 -1.26136e+05 3.16935e+04 -9.44424e+04 Temperature Pressure (bar) Constr. rmsd 3.03164e+02 2.60698e+01 1.94409e-04 DD step 18829499 load imb.: force 19.2% Step Time Lambda 18829500 376590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03149e+03 1.21627e+04 3.83471e+01 5.21151e+01 -9.15409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45291e+04 -1.51330e+04 -1.25918e+05 3.12480e+04 -9.46704e+04 Temperature Pressure (bar) Constr. rmsd 2.98902e+02 -9.26986e+01 1.95938e-04 DD step 18829999 load imb.: force 17.7% Step Time Lambda 18830000 376600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15427e+03 1.23396e+04 2.94515e+01 6.26138e+01 -9.11009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43819e+04 -1.53860e+04 -1.25283e+05 3.17578e+04 -9.35249e+04 Temperature Pressure (bar) Constr. rmsd 3.03779e+02 1.31091e+01 1.93835e-04 DD step 18830499 load imb.: force 19.1% Step Time Lambda 18830500 376610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97615e+03 1.23175e+04 5.32844e+01 5.88756e+01 -9.12736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48278e+04 -1.52628e+04 -1.25958e+05 3.15046e+04 -9.44539e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 3.69539e+01 2.06873e-04 DD step 18830999 load imb.: force 17.6% Step Time Lambda 18831000 376620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00457e+03 1.22068e+04 3.81147e+01 8.28550e+01 -9.16687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50734e+04 -1.52095e+04 -1.26619e+05 3.11859e+04 -9.54332e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 -4.18677e+01 1.89602e-04 DD step 18831499 load imb.: force 20.5% Step Time Lambda 18831500 376630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05166e+03 1.22568e+04 3.06014e+01 6.32501e+01 -9.12424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52403e+04 -1.53358e+04 -1.26416e+05 3.16095e+04 -9.48067e+04 Temperature Pressure (bar) Constr. rmsd 3.02360e+02 1.35571e+01 1.95850e-04 DD step 18831999 load imb.: force 21.4% Step Time Lambda 18832000 376640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02351e+03 1.20047e+04 2.47705e+01 4.06679e+01 -9.11424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47366e+04 -1.51504e+04 -1.25936e+05 3.10010e+04 -9.49347e+04 Temperature Pressure (bar) Constr. rmsd 2.96540e+02 6.52530e+01 1.94433e-04 DD step 18832499 load imb.: force 19.8% Step Time Lambda 18832500 376650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98798e+03 1.22225e+04 2.12198e+01 6.94197e+01 -9.11086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47159e+04 -1.50425e+04 -1.25566e+05 3.10767e+04 -9.44893e+04 Temperature Pressure (bar) Constr. rmsd 2.97263e+02 9.12416e+01 1.90998e-04 DD step 18832999 load imb.: force 21.5% Step Time Lambda 18833000 376660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10857e+03 1.21273e+04 3.28256e+01 5.90716e+01 -9.11233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49091e+04 -1.52108e+04 -1.25915e+05 3.16868e+04 -9.42287e+04 Temperature Pressure (bar) Constr. rmsd 3.03100e+02 9.14622e+01 1.95841e-04 DD step 18833499 load imb.: force 18.9% Step Time Lambda 18833500 376670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11201e+03 1.22816e+04 3.90993e+01 8.24189e+01 -9.13803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48554e+04 -1.51723e+04 -1.25893e+05 3.15523e+04 -9.43406e+04 Temperature Pressure (bar) Constr. rmsd 3.01813e+02 -1.30533e+02 2.01188e-04 DD step 18833999 load imb.: force 18.7% Step Time Lambda 18834000 376680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88334e+03 1.23557e+04 2.82941e+01 5.05257e+01 -9.10310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51099e+04 -1.53404e+04 -1.26163e+05 3.13428e+04 -9.48206e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 -4.82804e+01 1.88061e-04 DD step 18834499 load imb.: force 21.1% Step Time Lambda 18834500 376690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10267e+03 1.22530e+04 4.30489e+01 4.51935e+01 -9.13492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48081e+04 -1.51392e+04 -1.25853e+05 3.11471e+04 -9.47054e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 -6.95016e+01 1.93681e-04 DD step 18834999 load imb.: force 17.9% Step Time Lambda 18835000 376700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03764e+03 1.21558e+04 2.53641e+01 3.61522e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49555e+04 -1.52420e+04 -1.26200e+05 3.16598e+04 -9.45398e+04 Temperature Pressure (bar) Constr. rmsd 3.02842e+02 -2.04311e+01 2.07994e-04 DD step 18835499 load imb.: force 19.6% Step Time Lambda 18835500 376710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97334e+03 1.21708e+04 2.90527e+01 5.20003e+01 -9.14083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45685e+04 -1.52184e+04 -1.25970e+05 3.16532e+04 -9.43168e+04 Temperature Pressure (bar) Constr. rmsd 3.02778e+02 -5.40657e+01 2.09890e-04 DD step 18835999 load imb.: force 24.4% Step Time Lambda 18836000 376720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06872e+03 1.20716e+04 2.69256e+01 4.49649e+01 -9.09755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51050e+04 -1.52474e+04 -1.26116e+05 3.19645e+04 -9.41512e+04 Temperature Pressure (bar) Constr. rmsd 3.05756e+02 9.80913e+01 1.87975e-04 DD step 18836499 load imb.: force 18.4% Step Time Lambda 18836500 376730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10033e+03 1.21886e+04 2.54341e+01 5.61821e+01 -9.21259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46251e+04 -1.52627e+04 -1.26643e+05 3.15864e+04 -9.50568e+04 Temperature Pressure (bar) Constr. rmsd 3.02139e+02 3.95383e+01 2.03877e-04 DD step 18836999 load imb.: force 19.0% Step Time Lambda 18837000 376740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10443e+03 1.22015e+04 3.17963e+01 6.65284e+01 -9.14864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52914e+04 -1.52531e+04 -1.26627e+05 3.09541e+04 -9.56726e+04 Temperature Pressure (bar) Constr. rmsd 2.96091e+02 1.05769e+02 1.93930e-04 DD step 18837499 load imb.: force 19.5% Step Time Lambda 18837500 376750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14063e+03 1.23279e+04 5.17207e+01 6.65405e+01 -9.06034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55880e+04 -1.54921e+04 -1.26097e+05 3.13382e+04 -9.47585e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 2.70756e+01 2.13762e-04 DD step 18837999 load imb.: force 19.7% Step Time Lambda 18838000 376760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90098e+03 1.21090e+04 2.55824e+01 5.05742e+01 -9.05688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47151e+04 -1.51635e+04 -1.25361e+05 3.15365e+04 -9.38248e+04 Temperature Pressure (bar) Constr. rmsd 3.01662e+02 -5.75183e+01 1.85210e-04 DD step 18838499 load imb.: force 20.4% Step Time Lambda 18838500 376770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24155e+03 1.24313e+04 1.46780e+01 5.74341e+01 -9.11881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52794e+04 -1.55876e+04 -1.26310e+05 3.11962e+04 -9.51138e+04 Temperature Pressure (bar) Constr. rmsd 2.98407e+02 4.30420e+00 1.98929e-04 DD step 18838999 load imb.: force 21.3% Step Time Lambda 18839000 376780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13094e+03 1.20306e+04 2.97933e+01 4.40029e+01 -9.10877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45234e+04 -1.52177e+04 -1.25593e+05 3.10777e+04 -9.45157e+04 Temperature Pressure (bar) Constr. rmsd 2.97273e+02 -6.40021e-01 1.86539e-04 DD step 18839499 load imb.: force 21.1% Step Time Lambda 18839500 376790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21369e+03 1.26153e+04 3.66710e+01 7.81213e+01 -9.09312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54240e+04 -1.54140e+04 -1.25825e+05 3.12456e+04 -9.45798e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 -1.43495e+02 2.00666e-04 DD step 18839999 load imb.: force 18.5% Step Time Lambda 18840000 376800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08815e+03 1.22042e+04 3.36207e+01 6.16831e+01 -9.13395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51911e+04 -1.54140e+04 -1.26557e+05 3.14101e+04 -9.51468e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 4.26210e+01 1.97029e-04 DD step 18840499 load imb.: force 20.4% Step Time Lambda 18840500 376810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24986e+03 1.22263e+04 2.10828e+01 6.00842e+01 -9.10329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48764e+04 -1.52309e+04 -1.25583e+05 3.17393e+04 -9.38436e+04 Temperature Pressure (bar) Constr. rmsd 3.03602e+02 -4.00940e+01 2.13373e-04 DD step 18840999 load imb.: force 18.5% Step Time Lambda 18841000 376820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22910e+03 1.22234e+04 2.02347e+01 6.85570e+01 -9.13302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50425e+04 -1.54012e+04 -1.26233e+05 3.17044e+04 -9.45282e+04 Temperature Pressure (bar) Constr. rmsd 3.03268e+02 -6.52162e+01 2.00678e-04 DD step 18841499 load imb.: force 26.5% Step Time Lambda 18841500 376830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04253e+03 1.21834e+04 2.21234e+01 5.09773e+01 -9.15824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45559e+04 -1.52853e+04 -1.26125e+05 3.15441e+04 -9.45804e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 7.25860e+01 1.94827e-04 DD step 18841999 load imb.: force 17.7% Step Time Lambda 18842000 376840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14853e+03 1.22905e+04 2.54746e+01 5.02199e+01 -9.08400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47246e+04 -1.52613e+04 -1.25311e+05 3.12879e+04 -9.40234e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 4.46049e+01 2.02504e-04 DD step 18842499 load imb.: force 19.8% Step Time Lambda 18842500 376850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00834e+03 1.21372e+04 2.36072e+01 6.33178e+01 -9.10278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47538e+04 -1.52671e+04 -1.25816e+05 3.16474e+04 -9.41688e+04 Temperature Pressure (bar) Constr. rmsd 3.02723e+02 6.09744e+01 1.98803e-04 DD step 18842999 load imb.: force 20.8% Step Time Lambda 18843000 376860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12105e+03 1.22937e+04 2.87625e+01 5.75691e+01 -9.13343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49615e+04 -1.53137e+04 -1.26109e+05 3.13698e+04 -9.47387e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 -2.48451e+01 2.06374e-04 DD step 18843499 load imb.: force 20.3% Step Time Lambda 18843500 376870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07315e+03 1.23141e+04 2.90805e+01 6.48162e+01 -9.16897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47953e+04 -1.52174e+04 -1.26221e+05 3.14966e+04 -9.47246e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 -9.01342e+00 1.93498e-04 DD step 18843999 load imb.: force 20.6% Step Time Lambda 18844000 376880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98709e+03 1.20693e+04 3.10938e+01 4.77947e+01 -9.18980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44425e+04 -1.51819e+04 -1.26387e+05 3.15670e+04 -9.48201e+04 Temperature Pressure (bar) Constr. rmsd 3.01954e+02 -3.82973e+01 1.93910e-04 DD step 18844499 load imb.: force 17.9% Step Time Lambda 18844500 376890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99747e+03 1.18651e+04 2.80399e+01 6.13375e+01 -9.11962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42270e+04 -1.50361e+04 -1.25507e+05 3.12776e+04 -9.42299e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 -4.08728e+00 1.99394e-04 DD step 18844999 load imb.: force 20.0% Step Time Lambda 18845000 376900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97754e+03 1.21738e+04 2.99831e+01 5.74274e+01 -9.06172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47954e+04 -1.52706e+04 -1.25445e+05 3.14966e+04 -9.39480e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 -4.09334e+01 2.00105e-04 DD step 18845499 load imb.: force 21.0% Step Time Lambda 18845500 376910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10484e+03 1.20965e+04 1.41877e+01 6.85835e+01 -9.10816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45750e+04 -1.51477e+04 -1.25520e+05 3.17300e+04 -9.37901e+04 Temperature Pressure (bar) Constr. rmsd 3.03513e+02 1.28807e+02 1.95592e-04 DD step 18845999 load imb.: force 22.1% Step Time Lambda 18846000 376920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17186e+03 1.21796e+04 3.54964e+01 5.30767e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45207e+04 -1.51472e+04 -1.25495e+05 3.17081e+04 -9.37869e+04 Temperature Pressure (bar) Constr. rmsd 3.03303e+02 1.13004e+02 2.04038e-04 DD step 18846499 load imb.: force 18.2% Step Time Lambda 18846500 376930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02127e+03 1.24030e+04 4.80544e+01 5.92481e+01 -9.11101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50004e+04 -1.52278e+04 -1.25807e+05 3.13066e+04 -9.45001e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 2.17805e+01 1.94172e-04 DD step 18846999 load imb.: force 19.1% Step Time Lambda 18847000 376940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98664e+03 1.20410e+04 2.71579e+01 4.64697e+01 -9.12579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49227e+04 -1.51663e+04 -1.26246e+05 3.12275e+04 -9.50182e+04 Temperature Pressure (bar) Constr. rmsd 2.98706e+02 -5.09524e+01 1.84911e-04 DD step 18847499 load imb.: force 18.2% Step Time Lambda 18847500 376950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08290e+03 1.22181e+04 2.76750e+01 8.02468e+01 -9.11546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52394e+04 -1.52060e+04 -1.26191e+05 3.12579e+04 -9.49331e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 7.12270e+01 1.90621e-04 DD step 18847999 load imb.: force 19.7% Step Time Lambda 18848000 376960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07966e+03 1.21352e+04 2.81110e+01 7.80972e+01 -9.08542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49048e+04 -1.51993e+04 -1.25637e+05 3.15161e+04 -9.41210e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 -3.64968e+01 1.82009e-04 DD step 18848499 load imb.: force 20.6% Step Time Lambda 18848500 376970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12051e+03 1.21752e+04 1.62998e+01 4.20939e+01 -9.17895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41872e+04 -1.52738e+04 -1.25896e+05 3.13622e+04 -9.45342e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 4.73614e-01 2.01782e-04 DD step 18848999 load imb.: force 20.5% Step Time Lambda 18849000 376980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00727e+03 1.21017e+04 2.10461e+01 5.10636e+01 -9.12890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38476e+04 -1.51217e+04 -1.25077e+05 3.20371e+04 -9.30401e+04 Temperature Pressure (bar) Constr. rmsd 3.06451e+02 -5.76758e+00 2.06258e-04 DD step 18849499 load imb.: force 20.2% Step Time Lambda 18849500 376990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10723e+03 1.24384e+04 2.59676e+01 9.19573e+01 -9.05609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54039e+04 -1.53605e+04 -1.25662e+05 3.14662e+04 -9.41955e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 1.08515e+02 1.93541e-04 DD step 18849999 load imb.: force 18.4% Step Time Lambda 18850000 377000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24119e+03 1.24246e+04 2.97434e+01 6.05207e+01 -9.15587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50527e+04 -1.53546e+04 -1.26210e+05 3.08262e+04 -9.53838e+04 Temperature Pressure (bar) Constr. rmsd 2.94868e+02 -6.65888e+00 1.80903e-04 DD step 18850499 load imb.: force 20.9% Step Time Lambda 18850500 377010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92985e+03 1.24403e+04 1.34041e+01 4.12481e+01 -9.16183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45266e+04 -1.52875e+04 -1.26008e+05 3.14232e+04 -9.45844e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 -8.43107e+01 2.02122e-04 DD step 18850999 load imb.: force 19.7% Step Time Lambda 18851000 377020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17088e+03 1.22987e+04 2.93385e+01 3.56761e+01 -9.13110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48045e+04 -1.52271e+04 -1.25808e+05 3.14271e+04 -9.43810e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 -3.15071e+01 1.94844e-04 DD step 18851499 load imb.: force 17.6% Step Time Lambda 18851500 377030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14864e+03 1.19491e+04 3.40548e+01 5.22896e+01 -9.07287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39219e+04 -1.52093e+04 -1.24676e+05 3.17982e+04 -9.28775e+04 Temperature Pressure (bar) Constr. rmsd 3.04165e+02 1.67123e+01 1.97726e-04 DD step 18851999 load imb.: force 24.7% Step Time Lambda 18852000 377040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13194e+03 1.19936e+04 2.44824e+01 6.95358e+01 -9.13314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44617e+04 -1.53398e+04 -1.25913e+05 3.14391e+04 -9.44743e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 3.63030e+01 1.93268e-04 DD step 18852499 load imb.: force 21.0% Step Time Lambda 18852500 377050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06267e+03 1.22441e+04 2.73850e+01 5.82876e+01 -9.11526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50179e+04 -1.52506e+04 -1.26029e+05 3.19020e+04 -9.41267e+04 Temperature Pressure (bar) Constr. rmsd 3.05158e+02 3.65787e+00 1.91929e-04 DD step 18852999 load imb.: force 19.5% Step Time Lambda 18853000 377060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25995e+03 1.20651e+04 2.61825e+01 6.01445e+01 -9.13466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42342e+04 -1.53655e+04 -1.25535e+05 3.15085e+04 -9.40266e+04 Temperature Pressure (bar) Constr. rmsd 3.01394e+02 -7.34303e+01 1.91456e-04 DD step 18853499 load imb.: force 18.0% Step Time Lambda 18853500 377070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12724e+03 1.23861e+04 4.13894e+01 5.50871e+01 -9.13376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57365e+04 -1.53843e+04 -1.26849e+05 3.16490e+04 -9.51996e+04 Temperature Pressure (bar) Constr. rmsd 3.02738e+02 3.10089e+01 2.10759e-04 DD step 18853999 load imb.: force 17.9% Step Time Lambda 18854000 377080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31827e+03 1.21370e+04 4.16828e+01 8.84074e+01 -9.14592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45601e+04 -1.54214e+04 -1.25855e+05 3.15628e+04 -9.42926e+04 Temperature Pressure (bar) Constr. rmsd 3.01913e+02 2.53746e+01 2.02350e-04 DD step 18854499 load imb.: force 21.0% Step Time Lambda 18854500 377090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03940e+03 1.22203e+04 3.38852e+01 5.44738e+01 -9.12107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48677e+04 -1.53134e+04 -1.26044e+05 3.15609e+04 -9.44829e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 -2.53496e-01 1.93081e-04 DD step 18854999 load imb.: force 20.8% Step Time Lambda 18855000 377100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08993e+03 1.21346e+04 3.08847e+01 5.51422e+01 -9.15114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46217e+04 -1.53425e+04 -1.26165e+05 3.16640e+04 -9.45011e+04 Temperature Pressure (bar) Constr. rmsd 3.02881e+02 -1.00659e+02 2.04325e-04 DD step 18855499 load imb.: force 17.3% Step Time Lambda 18855500 377110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04344e+03 1.22689e+04 2.64968e+01 7.06050e+01 -9.09063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52718e+04 -1.52930e+04 -1.26062e+05 3.12222e+04 -9.48394e+04 Temperature Pressure (bar) Constr. rmsd 2.98656e+02 -1.06483e+02 2.08252e-04 DD step 18855999 load imb.: force 19.9% Step Time Lambda 18856000 377120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19088e+03 1.24109e+04 3.76543e+01 6.67426e+01 -9.15079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45595e+04 -1.52489e+04 -1.25610e+05 3.07151e+04 -9.48949e+04 Temperature Pressure (bar) Constr. rmsd 2.93805e+02 6.22305e+00 1.90183e-04 DD step 18856499 load imb.: force 23.8% Step Time Lambda 18856500 377130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12266e+03 1.22276e+04 4.48067e+01 5.73807e+01 -9.07919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47314e+04 -1.52548e+04 -1.25326e+05 3.13931e+04 -9.39326e+04 Temperature Pressure (bar) Constr. rmsd 3.00290e+02 -6.73461e+01 1.90730e-04 DD step 18856999 load imb.: force 21.0% Step Time Lambda 18857000 377140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05366e+03 1.21265e+04 1.61508e+01 7.33051e+01 -9.14319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46651e+04 -1.52823e+04 -1.26110e+05 3.15809e+04 -9.45288e+04 Temperature Pressure (bar) Constr. rmsd 3.02087e+02 -1.74591e+01 1.97803e-04 DD step 18857499 load imb.: force 20.3% Step Time Lambda 18857500 377150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00434e+03 1.21788e+04 3.09685e+01 6.26268e+01 -9.11205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47343e+04 -1.52644e+04 -1.25843e+05 3.20735e+04 -9.37692e+04 Temperature Pressure (bar) Constr. rmsd 3.06798e+02 3.57210e+01 1.95394e-04 DD step 18857999 load imb.: force 21.3% Step Time Lambda 18858000 377160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03068e+03 1.23706e+04 3.07464e+01 4.64328e+01 -9.08182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49441e+04 -1.54079e+04 -1.25692e+05 3.18539e+04 -9.38378e+04 Temperature Pressure (bar) Constr. rmsd 3.04698e+02 -1.88139e+01 2.05773e-04 DD step 18858499 load imb.: force 17.6% Step Time Lambda 18858500 377170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05775e+03 1.20252e+04 2.66750e+01 4.10432e+01 -9.12008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48306e+04 -1.51088e+04 -1.25989e+05 3.10328e+04 -9.49566e+04 Temperature Pressure (bar) Constr. rmsd 2.96844e+02 7.47124e+01 1.88426e-04 DD step 18858999 load imb.: force 18.6% Step Time Lambda 18859000 377180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06506e+03 1.22280e+04 1.96251e+01 5.37756e+01 -9.08400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43972e+04 -1.52052e+04 -1.25076e+05 3.10546e+04 -9.40214e+04 Temperature Pressure (bar) Constr. rmsd 2.97053e+02 4.08090e+01 1.95560e-04 DD step 18859499 load imb.: force 19.2% Step Time Lambda 18859500 377190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25370e+03 1.22536e+04 5.05059e+01 5.83550e+01 -9.08256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45702e+04 -1.53368e+04 -1.25117e+05 3.15548e+04 -9.35617e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 -8.03481e+00 1.94010e-04 DD step 18859999 load imb.: force 16.5% Step Time Lambda 18860000 377200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19286e+03 1.22059e+04 1.90405e+01 7.05574e+01 -9.11280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42927e+04 -1.51432e+04 -1.25076e+05 3.10038e+04 -9.40717e+04 Temperature Pressure (bar) Constr. rmsd 2.96567e+02 -8.33983e+01 1.94763e-04 DD step 18860499 load imb.: force 21.4% Step Time Lambda 18860500 377210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33797e+03 1.21460e+04 2.98900e+01 5.08266e+01 -9.14088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42293e+04 -1.51803e+04 -1.25254e+05 3.12647e+04 -9.39890e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 6.65761e+01 1.89883e-04 DD step 18860999 load imb.: force 20.5% Step Time Lambda 18861000 377220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12505e+03 1.23889e+04 3.64869e+01 7.88473e+01 -9.15139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49973e+04 -1.54300e+04 -1.26312e+05 3.16416e+04 -9.46703e+04 Temperature Pressure (bar) Constr. rmsd 3.02667e+02 1.02421e+02 2.04633e-04 DD step 18861499 load imb.: force 18.8% Step Time Lambda 18861500 377230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14136e+03 1.23622e+04 4.69637e+01 6.73092e+01 -9.11220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52878e+04 -1.54168e+04 -1.26209e+05 3.09878e+04 -9.52210e+04 Temperature Pressure (bar) Constr. rmsd 2.96413e+02 -4.32896e+00 1.98925e-04 DD step 18861999 load imb.: force 20.7% Step Time Lambda 18862000 377240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92375e+03 1.22655e+04 2.55622e+01 5.81252e+01 -9.05421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43001e+04 -1.51816e+04 -1.24751e+05 3.16346e+04 -9.31162e+04 Temperature Pressure (bar) Constr. rmsd 3.02601e+02 -6.32363e+01 1.91855e-04 DD step 18862499 load imb.: force 19.0% Step Time Lambda 18862500 377250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02502e+03 1.23490e+04 3.50462e+01 6.94027e+01 -9.12500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47709e+04 -1.52497e+04 -1.25792e+05 3.19303e+04 -9.38618e+04 Temperature Pressure (bar) Constr. rmsd 3.05429e+02 -2.73965e+01 2.28276e-04 DD step 18862999 load imb.: force 21.5% Step Time Lambda 18863000 377260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11561e+03 1.21728e+04 1.40728e+01 5.08971e+01 -9.13903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43037e+04 -1.51956e+04 -1.25536e+05 3.13277e+04 -9.42085e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 3.59398e+01 2.03508e-04 DD step 18863499 load imb.: force 21.0% Step Time Lambda 18863500 377270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02358e+03 1.24826e+04 2.93008e+01 6.40634e+01 -9.12935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45201e+04 -1.52508e+04 -1.25465e+05 3.21623e+04 -9.33026e+04 Temperature Pressure (bar) Constr. rmsd 3.07648e+02 -4.33186e+01 1.97858e-04 DD step 18863999 load imb.: force 18.9% Step Time Lambda 18864000 377280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08709e+03 1.22628e+04 1.91618e+01 5.58573e+01 -9.13351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44604e+04 -1.53685e+04 -1.25739e+05 3.15054e+04 -9.42338e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 -4.67222e+00 1.97324e-04 DD step 18864499 load imb.: force 17.6% Step Time Lambda 18864500 377290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91762e+03 1.24018e+04 4.47438e+01 5.35254e+01 -9.03899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44873e+04 -1.52741e+04 -1.24734e+05 3.11480e+04 -9.35856e+04 Temperature Pressure (bar) Constr. rmsd 2.97946e+02 -4.67628e+01 1.96484e-04 DD step 18864999 load imb.: force 16.0% Step Time Lambda 18865000 377300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96893e+03 1.24250e+04 5.31563e+01 8.06823e+01 -9.11157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47085e+04 -1.54119e+04 -1.25708e+05 3.15108e+04 -9.41975e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 -4.38914e+01 1.93142e-04 DD step 18865499 load imb.: force 18.7% Step Time Lambda 18865500 377310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09106e+03 1.21862e+04 2.45058e+01 6.39714e+01 -9.13204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44987e+04 -1.51793e+04 -1.25633e+05 3.11836e+04 -9.44492e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 -6.20315e+00 1.94946e-04 DD step 18865999 load imb.: force 22.4% Step Time Lambda 18866000 377320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17547e+03 1.24297e+04 3.74072e+01 3.42555e+01 -9.06399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54818e+04 -1.54180e+04 -1.25863e+05 3.17183e+04 -9.41445e+04 Temperature Pressure (bar) Constr. rmsd 3.03401e+02 5.22153e+01 1.97700e-04 DD step 18866499 load imb.: force 20.5% Step Time Lambda 18866500 377330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90541e+03 1.23409e+04 2.51146e+01 7.34813e+01 -9.07484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48252e+04 -1.52060e+04 -1.25435e+05 3.16201e+04 -9.38147e+04 Temperature Pressure (bar) Constr. rmsd 3.02462e+02 -1.16148e+01 2.03766e-04 DD step 18866999 load imb.: force 18.8% Step Time Lambda 18867000 377340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01493e+03 1.21188e+04 3.66425e+01 7.53767e+01 -9.10059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42743e+04 -1.50997e+04 -1.25134e+05 3.15482e+04 -9.35860e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 4.04643e+00 1.98817e-04 DD step 18867499 load imb.: force 19.0% Step Time Lambda 18867500 377350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06419e+03 1.24092e+04 3.92455e+01 5.36275e+01 -9.06322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54524e+04 -1.53101e+04 -1.25828e+05 3.15421e+04 -9.42862e+04 Temperature Pressure (bar) Constr. rmsd 3.01716e+02 5.24893e+01 1.99818e-04 DD step 18867999 load imb.: force 16.9% Step Time Lambda 18868000 377360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95543e+03 1.24632e+04 1.98156e+01 5.30867e+01 -9.11930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45632e+04 -1.53662e+04 -1.25631e+05 3.13893e+04 -9.42416e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 -1.39436e+02 1.92774e-04 DD step 18868499 load imb.: force 17.8% Step Time Lambda 18868500 377370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16468e+03 1.21519e+04 4.14297e+01 5.70204e+01 -9.14435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47943e+04 -1.53418e+04 -1.26164e+05 3.10738e+04 -9.50907e+04 Temperature Pressure (bar) Constr. rmsd 2.97236e+02 7.21938e+00 1.82921e-04 DD step 18868999 load imb.: force 21.3% Step Time Lambda 18869000 377380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18710e+03 1.23110e+04 3.71057e+01 7.61904e+01 -9.13295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51294e+04 -1.53981e+04 -1.26246e+05 3.11199e+04 -9.51256e+04 Temperature Pressure (bar) Constr. rmsd 2.97677e+02 -6.14249e+00 1.85292e-04 DD step 18869499 load imb.: force 23.5% Step Time Lambda 18869500 377390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08981e+03 1.22908e+04 2.66450e+01 6.04802e+01 -9.06385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49404e+04 -1.53276e+04 -1.25439e+05 3.16118e+04 -9.38269e+04 Temperature Pressure (bar) Constr. rmsd 3.02382e+02 -2.39252e+01 2.06115e-04 DD step 18869999 load imb.: force 17.5% Step Time Lambda 18870000 377400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02433e+03 1.23032e+04 2.84690e+01 6.66622e+01 -9.11936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46118e+04 -1.52908e+04 -1.25674e+05 3.13587e+04 -9.43149e+04 Temperature Pressure (bar) Constr. rmsd 2.99961e+02 1.10846e+02 1.92750e-04 DD step 18870499 load imb.: force 16.8% Step Time Lambda 18870500 377410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99782e+03 1.23506e+04 2.93313e+01 7.09338e+01 -9.11531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46127e+04 -1.52869e+04 -1.25604e+05 3.12550e+04 -9.43490e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 -1.70959e+00 1.90747e-04 DD step 18870999 load imb.: force 21.0% Step Time Lambda 18871000 377420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11970e+03 1.21303e+04 2.44838e+01 6.41792e+01 -9.09533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51787e+04 -1.52572e+04 -1.26051e+05 3.10461e+04 -9.50045e+04 Temperature Pressure (bar) Constr. rmsd 2.96971e+02 1.17822e+01 1.89922e-04 DD step 18871499 load imb.: force 19.0% Step Time Lambda 18871500 377430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96781e+03 1.20892e+04 3.30606e+01 6.05129e+01 -9.12049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45500e+04 -1.52660e+04 -1.25870e+05 3.13027e+04 -9.45675e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 -5.39995e+01 2.02061e-04 DD step 18871999 load imb.: force 23.4% Step Time Lambda 18872000 377440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91587e+03 1.22159e+04 3.25980e+01 4.62072e+01 -9.14022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44936e+04 -1.52940e+04 -1.25979e+05 3.12748e+04 -9.47043e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 -1.00695e+01 2.14393e-04 DD step 18872499 load imb.: force 18.3% Step Time Lambda 18872500 377450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97931e+03 1.23318e+04 3.59774e+01 3.44869e+01 -9.17995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51674e+04 -1.52193e+04 -1.26805e+05 3.11276e+04 -9.56772e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 3.73213e+00 1.95068e-04 DD step 18872999 load imb.: force 17.2% Step Time Lambda 18873000 377460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11358e+03 1.23457e+04 2.67215e+01 6.91045e+01 -9.11661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51959e+04 -1.53780e+04 -1.26185e+05 3.15185e+04 -9.46664e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 -1.58290e+01 1.99962e-04 DD step 18873499 load imb.: force 20.4% Step Time Lambda 18873500 377470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97054e+03 1.22789e+04 2.61758e+01 7.31160e+01 -9.12837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45518e+04 -1.51770e+04 -1.25664e+05 3.13517e+04 -9.43121e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 -3.08308e+01 2.02268e-04 DD step 18873999 load imb.: force 20.3% Step Time Lambda 18874000 377480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07620e+03 1.22840e+04 1.55831e+01 5.98258e+01 -9.05245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52082e+04 -1.52789e+04 -1.25576e+05 3.15125e+04 -9.40636e+04 Temperature Pressure (bar) Constr. rmsd 3.01432e+02 1.17226e+02 1.90923e-04 DD step 18874499 load imb.: force 20.1% Step Time Lambda 18874500 377490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08995e+03 1.21297e+04 2.89591e+01 7.36529e+01 -9.13987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49928e+04 -1.51132e+04 -1.26182e+05 3.18107e+04 -9.43717e+04 Temperature Pressure (bar) Constr. rmsd 3.04285e+02 4.18481e+01 2.00875e-04 DD step 18874999 load imb.: force 22.7% Step Time Lambda 18875000 377500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18253e+03 1.21179e+04 2.90272e+01 8.16181e+01 -9.16758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46920e+04 -1.52293e+04 -1.26186e+05 3.18308e+04 -9.43553e+04 Temperature Pressure (bar) Constr. rmsd 3.04477e+02 3.37165e+01 2.24086e-04 DD step 18875499 load imb.: force 20.3% Step Time Lambda 18875500 377510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06246e+03 1.21480e+04 2.40357e+01 6.87362e+01 -9.18218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45732e+04 -1.50567e+04 -1.26148e+05 3.18302e+04 -9.43182e+04 Temperature Pressure (bar) Constr. rmsd 3.04471e+02 -8.30047e+01 2.08537e-04 DD step 18875999 load imb.: force 19.1% Step Time Lambda 18876000 377520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22154e+03 1.22011e+04 3.23832e+01 4.89327e+01 -9.12507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50019e+04 -1.52081e+04 -1.25957e+05 3.11141e+04 -9.48427e+04 Temperature Pressure (bar) Constr. rmsd 2.97621e+02 -2.75536e+01 1.90941e-04 DD step 18876499 load imb.: force 18.6% Step Time Lambda 18876500 377530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98043e+03 1.24023e+04 4.74748e+01 4.97200e+01 -9.12784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48711e+04 -1.52840e+04 -1.25954e+05 3.08707e+04 -9.50828e+04 Temperature Pressure (bar) Constr. rmsd 2.95293e+02 -5.74718e+01 1.95609e-04 DD step 18876999 load imb.: force 23.4% Step Time Lambda 18877000 377540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95077e+03 1.24019e+04 2.69965e+01 5.86336e+01 -9.10839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48008e+04 -1.54157e+04 -1.25862e+05 3.11722e+04 -9.46899e+04 Temperature Pressure (bar) Constr. rmsd 2.98177e+02 -3.95695e+01 1.89658e-04 DD step 18877499 load imb.: force 20.6% Step Time Lambda 18877500 377550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17566e+03 1.22088e+04 3.25597e+01 6.38271e+01 -9.14092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57071e+04 -1.53277e+04 -1.26963e+05 3.13608e+04 -9.56022e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 2.54264e+01 1.98129e-04 DD step 18877999 load imb.: force 18.8% Step Time Lambda 18878000 377560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95940e+03 1.21160e+04 4.15934e+01 5.34855e+01 -9.15185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46856e+04 -1.51444e+04 -1.26178e+05 3.17668e+04 -9.44111e+04 Temperature Pressure (bar) Constr. rmsd 3.03865e+02 -3.03010e+01 1.92208e-04 DD step 18878499 load imb.: force 18.4% Step Time Lambda 18878500 377570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98425e+03 1.21009e+04 3.72164e+01 5.51030e+01 -9.09273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45510e+04 -1.52005e+04 -1.25501e+05 3.14968e+04 -9.40045e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 7.31429e+01 1.95057e-04 DD step 18878999 load imb.: force 17.8% Step Time Lambda 18879000 377580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05628e+03 1.21240e+04 2.85114e+01 5.43085e+01 -9.10247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43556e+04 -1.52051e+04 -1.25322e+05 3.10006e+04 -9.43217e+04 Temperature Pressure (bar) Constr. rmsd 2.96536e+02 4.04182e+00 1.82236e-04 DD step 18879499 load imb.: force 18.0% Step Time Lambda 18879500 377590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96239e+03 1.21971e+04 3.92885e+01 4.53482e+01 -9.08148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42665e+04 -1.52103e+04 -1.25048e+05 3.16396e+04 -9.34079e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 -5.97921e+01 2.03384e-04 DD step 18879999 load imb.: force 18.4% Step Time Lambda 18880000 377600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00988e+03 1.20718e+04 4.12956e+01 5.76901e+01 -9.13373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47976e+04 -1.51590e+04 -1.26113e+05 3.13181e+04 -9.47952e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 1.19523e+01 1.94064e-04 DD step 18880499 load imb.: force 22.6% Step Time Lambda 18880500 377610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22365e+03 1.20873e+04 2.24419e+01 4.31969e+01 -9.08908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49788e+04 -1.52144e+04 -1.25707e+05 3.18711e+04 -9.38362e+04 Temperature Pressure (bar) Constr. rmsd 3.04863e+02 -2.95771e+01 1.86565e-04 DD step 18880999 load imb.: force 19.1% Step Time Lambda 18881000 377620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00600e+03 1.21341e+04 3.93027e+01 5.46704e+01 -9.12333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46294e+04 -1.52609e+04 -1.25890e+05 3.14294e+04 -9.44602e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 1.78740e+01 1.91383e-04 DD step 18881499 load imb.: force 17.6% Step Time Lambda 18881500 377630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13749e+03 1.21586e+04 3.46491e+01 5.69711e+01 -9.11951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42426e+04 -1.50969e+04 -1.25147e+05 3.14573e+04 -9.36896e+04 Temperature Pressure (bar) Constr. rmsd 3.00905e+02 -5.05251e+01 1.93400e-04 DD step 18881999 load imb.: force 19.4% Step Time Lambda 18882000 377640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92088e+03 1.22610e+04 4.41481e+01 4.67677e+01 -9.18218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47670e+04 -1.51813e+04 -1.26497e+05 3.11068e+04 -9.53905e+04 Temperature Pressure (bar) Constr. rmsd 2.97552e+02 5.12490e+01 1.92222e-04 DD step 18882499 load imb.: force 18.1% Step Time Lambda 18882500 377650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00237e+03 1.24094e+04 3.03806e+01 6.64125e+01 -9.14817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45249e+04 -1.52708e+04 -1.25769e+05 3.14063e+04 -9.43625e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 -9.22199e+01 2.00178e-04 DD step 18882999 load imb.: force 23.6% Step Time Lambda 18883000 377660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98444e+03 1.23448e+04 4.47301e+01 5.85143e+01 -9.09978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43987e+04 -1.52808e+04 -1.25245e+05 3.13535e+04 -9.38912e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 -1.27811e+02 1.87910e-04 DD step 18883499 load imb.: force 17.2% Step Time Lambda 18883500 377670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00735e+03 1.23096e+04 4.50791e+01 5.29182e+01 -9.14011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51685e+04 -1.53057e+04 -1.26460e+05 3.17461e+04 -9.47142e+04 Temperature Pressure (bar) Constr. rmsd 3.03667e+02 8.83251e+01 2.07931e-04 DD step 18883999 load imb.: force 20.3% Step Time Lambda 18884000 377680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18033e+03 1.22005e+04 4.31537e+01 4.67300e+01 -9.09376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53059e+04 -1.52072e+04 -1.25980e+05 3.14807e+04 -9.44993e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 1.07242e+01 1.90912e-04 DD step 18884499 load imb.: force 21.4% Step Time Lambda 18884500 377690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07867e+03 1.21978e+04 3.65148e+01 6.51887e+01 -9.11705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45233e+04 -1.51610e+04 -1.25477e+05 3.14087e+04 -9.40679e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 3.85311e+00 1.87702e-04 DD step 18884999 load imb.: force 20.9% Step Time Lambda 18885000 377700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05157e+03 1.21448e+04 3.62460e+01 6.21734e+01 -9.16978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40571e+04 -1.52581e+04 -1.25718e+05 3.20103e+04 -9.37079e+04 Temperature Pressure (bar) Constr. rmsd 3.06194e+02 4.56897e+01 2.00756e-04 DD step 18885499 load imb.: force 17.8% Step Time Lambda 18885500 377710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02163e+03 1.21957e+04 4.19993e+01 4.15814e+01 -9.07886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45497e+04 -1.52469e+04 -1.25284e+05 3.15803e+04 -9.37041e+04 Temperature Pressure (bar) Constr. rmsd 3.02081e+02 6.49379e+01 1.99379e-04 DD step 18885999 load imb.: force 21.1% Step Time Lambda 18886000 377720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88294e+03 1.23392e+04 3.33991e+01 7.18921e+01 -9.11916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53628e+04 -1.52861e+04 -1.26513e+05 3.13265e+04 -9.51866e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 8.68589e+01 1.95085e-04 DD step 18886499 load imb.: force 19.0% Step Time Lambda 18886500 377730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88037e+03 1.22160e+04 1.84393e+01 6.83931e+01 -9.08313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48032e+04 -1.51631e+04 -1.25614e+05 3.12630e+04 -9.43514e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 -1.67871e+00 2.00403e-04 DD step 18886999 load imb.: force 22.2% Step Time Lambda 18887000 377740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18371e+03 1.23755e+04 2.13225e+01 7.48488e+01 -9.14077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47135e+04 -1.54063e+04 -1.25872e+05 3.19908e+04 -9.38813e+04 Temperature Pressure (bar) Constr. rmsd 3.06007e+02 -2.34908e+01 1.96316e-04 DD step 18887499 load imb.: force 23.2% Step Time Lambda 18887500 377750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06316e+03 1.23295e+04 3.73493e+01 6.47739e+01 -9.12517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47326e+04 -1.54425e+04 -1.25932e+05 3.12411e+04 -9.46909e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 -7.12931e+01 1.96283e-04 DD step 18887999 load imb.: force 20.4% Step Time Lambda 18888000 377760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12434e+03 1.23533e+04 2.89165e+01 5.84905e+01 -9.08934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54526e+04 -1.52539e+04 -1.26035e+05 3.13813e+04 -9.46536e+04 Temperature Pressure (bar) Constr. rmsd 3.00177e+02 -3.06412e+01 1.98666e-04 DD step 18888499 load imb.: force 23.3% Step Time Lambda 18888500 377770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89164e+03 1.23273e+04 4.17767e+01 6.63261e+01 -9.09092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51347e+04 -1.52696e+04 -1.25986e+05 3.14377e+04 -9.45487e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 9.16213e+01 1.99672e-04 DD step 18888999 load imb.: force 19.1% Step Time Lambda 18889000 377780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08791e+03 1.21904e+04 3.96521e+01 7.40545e+01 -9.07958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52171e+04 -1.52908e+04 -1.25912e+05 3.11330e+04 -9.47786e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 7.20566e+00 1.95627e-04 DD step 18889499 load imb.: force 18.5% Step Time Lambda 18889500 377790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84385e+03 1.21998e+04 3.11065e+01 5.28535e+01 -9.13657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45507e+04 -1.51077e+04 -1.25896e+05 3.17964e+04 -9.41000e+04 Temperature Pressure (bar) Constr. rmsd 3.04148e+02 -5.17179e+00 1.93276e-04 DD step 18889999 load imb.: force 20.3% Step Time Lambda 18890000 377800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08096e+03 1.23168e+04 3.54288e+01 7.91261e+01 -9.12360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46666e+04 -1.52799e+04 -1.25670e+05 3.12277e+04 -9.44425e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 -2.98511e+01 1.98360e-04 DD step 18890499 load imb.: force 20.2% Step Time Lambda 18890500 377810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93316e+03 1.22603e+04 4.12528e+01 5.37165e+01 -9.15676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.52165e+04 -1.26309e+05 3.13323e+04 -9.49765e+04 Temperature Pressure (bar) Constr. rmsd 2.99709e+02 -3.72518e+01 1.97170e-04 DD step 18890999 load imb.: force 20.8% Step Time Lambda 18891000 377820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89377e+03 1.23132e+04 2.93891e+01 5.12518e+01 -9.10479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48532e+04 -1.51433e+04 -1.25757e+05 3.10953e+04 -9.46615e+04 Temperature Pressure (bar) Constr. rmsd 2.97442e+02 5.35308e+01 1.88462e-04 DD step 18891499 load imb.: force 19.4% Step Time Lambda 18891500 377830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83371e+03 1.22528e+04 2.29023e+01 4.55494e+01 -9.06736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45129e+04 -1.50591e+04 -1.25091e+05 3.09080e+04 -9.41827e+04 Temperature Pressure (bar) Constr. rmsd 2.95650e+02 1.03547e+01 2.04064e-04 DD step 18891999 load imb.: force 20.4% Step Time Lambda 18892000 377840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03327e+03 1.23007e+04 2.70540e+01 3.99588e+01 -9.10471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44898e+04 -1.52040e+04 -1.25340e+05 3.11708e+04 -9.41691e+04 Temperature Pressure (bar) Constr. rmsd 2.98164e+02 -7.25056e+01 1.94916e-04 DD step 18892499 load imb.: force 18.1% Step Time Lambda 18892500 377850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91316e+03 1.20220e+04 3.93309e+01 6.68371e+01 -9.07347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50777e+04 -1.51475e+04 -1.25919e+05 3.12900e+04 -9.46285e+04 Temperature Pressure (bar) Constr. rmsd 2.99304e+02 2.34818e+00 1.94042e-04 DD step 18892999 load imb.: force 20.7% Step Time Lambda 18893000 377860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14377e+03 1.23733e+04 3.11383e+01 5.15513e+01 -9.08217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46925e+04 -1.53741e+04 -1.25289e+05 3.12734e+04 -9.40151e+04 Temperature Pressure (bar) Constr. rmsd 2.99146e+02 4.33189e+01 1.87893e-04 DD step 18893499 load imb.: force 24.2% Step Time Lambda 18893500 377870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06995e+03 1.22171e+04 2.46581e+01 7.30437e+01 -9.12910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44719e+04 -1.53593e+04 -1.25737e+05 3.16059e+04 -9.41316e+04 Temperature Pressure (bar) Constr. rmsd 3.02325e+02 1.20574e+00 2.03827e-04 DD step 18893999 load imb.: force 20.3% Step Time Lambda 18894000 377880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05972e+03 1.21012e+04 3.45530e+01 3.53249e+01 -9.07337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39298e+04 -1.52684e+04 -1.24701e+05 3.13640e+04 -9.33370e+04 Temperature Pressure (bar) Constr. rmsd 3.00012e+02 -3.39867e+01 1.99732e-04 DD step 18894499 load imb.: force 22.1% Step Time Lambda 18894500 377890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06993e+03 1.23005e+04 3.40393e+01 4.40302e+01 -9.08803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53037e+04 -1.52326e+04 -1.25968e+05 3.14038e+04 -9.45644e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 -3.64534e+01 2.03748e-04 DD step 18894999 load imb.: force 19.1% Step Time Lambda 18895000 377900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11765e+03 1.24296e+04 3.18223e+01 6.71277e+01 -9.11198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47238e+04 -1.52546e+04 -1.25452e+05 3.13260e+04 -9.41260e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 -8.33586e+01 2.02231e-04 DD step 18895499 load imb.: force 21.6% Step Time Lambda 18895500 377910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11282e+03 1.22135e+04 3.59894e+01 5.97087e+01 -9.08507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50905e+04 -1.52440e+04 -1.25763e+05 3.16735e+04 -9.40898e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 1.61070e+02 1.98110e-04 DD step 18895999 load imb.: force 18.0% Step Time Lambda 18896000 377920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11608e+03 1.22098e+04 3.81743e+01 6.39890e+01 -9.04090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48568e+04 -1.52574e+04 -1.25095e+05 3.10110e+04 -9.40841e+04 Temperature Pressure (bar) Constr. rmsd 2.96636e+02 -3.24620e+01 1.97505e-04 DD step 18896499 load imb.: force 21.5% Step Time Lambda 18896500 377930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11991e+03 1.22658e+04 3.76899e+01 6.34301e+01 -9.11100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45105e+04 -1.52359e+04 -1.25370e+05 3.11014e+04 -9.42683e+04 Temperature Pressure (bar) Constr. rmsd 2.97500e+02 -2.22369e+01 1.85006e-04 DD step 18896999 load imb.: force 24.4% Step Time Lambda 18897000 377940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92882e+03 1.22637e+04 5.60867e+01 4.22706e+01 -9.12717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48263e+04 -1.52844e+04 -1.26092e+05 3.13859e+04 -9.47056e+04 Temperature Pressure (bar) Constr. rmsd 3.00222e+02 -3.82373e+01 2.03329e-04 DD step 18897499 load imb.: force 18.0% Step Time Lambda 18897500 377950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92260e+03 1.25800e+04 5.95912e+01 4.77394e+01 -9.13833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50898e+04 -1.54067e+04 -1.26270e+05 3.12391e+04 -9.50308e+04 Temperature Pressure (bar) Constr. rmsd 2.98817e+02 3.23442e+01 1.92971e-04 DD step 18897999 load imb.: force 20.6% Step Time Lambda 18898000 377960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89031e+03 1.23062e+04 2.78259e+01 5.97841e+01 -9.05933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47034e+04 -1.52999e+04 -1.25312e+05 3.17088e+04 -9.36036e+04 Temperature Pressure (bar) Constr. rmsd 3.03310e+02 1.16733e+01 1.96900e-04 DD step 18898499 load imb.: force 21.5% Step Time Lambda 18898500 377970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09937e+03 1.22215e+04 5.00231e+01 4.71823e+01 -9.10351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47223e+04 -1.52691e+04 -1.25608e+05 3.11405e+04 -9.44680e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 -8.18926e+01 1.91073e-04 DD step 18898999 load imb.: force 20.3% Step Time Lambda 18899000 377980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11666e+03 1.23673e+04 3.75364e+01 6.96160e+01 -9.09829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51534e+04 -1.54296e+04 -1.25975e+05 3.13668e+04 -9.46081e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 7.07145e+01 2.01394e-04 DD step 18899499 load imb.: force 20.6% Step Time Lambda 18899500 377990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10196e+03 1.20281e+04 3.79692e+01 5.93796e+01 -9.09319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44779e+04 -1.52000e+04 -1.25383e+05 3.12232e+04 -9.41593e+04 Temperature Pressure (bar) Constr. rmsd 2.98665e+02 3.90356e+01 2.01979e-04 DD step 18899999 load imb.: force 20.6% Step Time Lambda 18900000 378000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12518e+03 1.22245e+04 4.00361e+01 6.57663e+01 -9.09394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53197e+04 -1.52629e+04 -1.26066e+05 3.14361e+04 -9.46304e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 -1.16409e+00 2.03632e-04 DD step 18900499 load imb.: force 18.3% Step Time Lambda 18900500 378010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91347e+03 1.22036e+04 3.47169e+01 7.39169e+01 -9.07626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46343e+04 -1.51393e+04 -1.25311e+05 3.14109e+04 -9.38996e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 -6.59666e+01 1.93069e-04 DD step 18900999 load imb.: force 18.6% Step Time Lambda 18901000 378020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00110e+03 1.20769e+04 3.64162e+01 6.09150e+01 -9.11651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43487e+04 -1.51296e+04 -1.25468e+05 3.08534e+04 -9.46147e+04 Temperature Pressure (bar) Constr. rmsd 2.95128e+02 1.13196e+02 1.87146e-04 DD step 18901499 load imb.: force 18.2% Step Time Lambda 18901500 378030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96419e+03 1.21665e+04 3.14018e+01 6.57721e+01 -9.15983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49816e+04 -1.52401e+04 -1.26592e+05 3.08684e+04 -9.57236e+04 Temperature Pressure (bar) Constr. rmsd 2.95272e+02 5.91928e+01 1.98884e-04 DD step 18901999 load imb.: force 18.1% Step Time Lambda 18902000 378040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98882e+03 1.21795e+04 3.84900e+01 5.72514e+01 -9.07367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45089e+04 -1.51626e+04 -1.25144e+05 3.11940e+04 -9.39502e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 9.55084e+01 2.00081e-04 DD step 18902499 load imb.: force 18.8% Step Time Lambda 18902500 378050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95302e+03 1.22958e+04 4.39527e+01 5.64910e+01 -9.09528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44235e+04 -1.52020e+04 -1.25229e+05 3.12375e+04 -9.39914e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -1.34074e+01 1.90802e-04 DD step 18902999 load imb.: force 21.4% Step Time Lambda 18903000 378060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12581e+03 1.20609e+04 3.41500e+01 9.69281e+01 -9.14058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43353e+04 -1.51075e+04 -1.25531e+05 3.13201e+04 -9.42106e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 1.86962e+01 1.92781e-04 DD step 18903499 load imb.: force 20.2% Step Time Lambda 18903500 378070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15449e+03 1.24303e+04 2.81389e+01 3.62056e+01 -9.17300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47088e+04 -1.52506e+04 -1.26040e+05 3.14922e+04 -9.45482e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 -8.72724e+01 1.98839e-04 DD step 18903999 load imb.: force 20.9% Step Time Lambda 18904000 378080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21439e+03 1.20599e+04 4.88425e+01 7.05815e+01 -9.12205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49086e+04 -1.51923e+04 -1.25928e+05 3.12678e+04 -9.46599e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 -4.60103e-02 1.95746e-04 DD step 18904499 load imb.: force 19.0% Step Time Lambda 18904500 378090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07208e+03 1.23649e+04 3.91079e+01 6.66913e+01 -9.10084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47572e+04 -1.52641e+04 -1.25487e+05 3.11127e+04 -9.43741e+04 Temperature Pressure (bar) Constr. rmsd 2.97608e+02 3.09621e+01 1.89263e-04 DD step 18904999 load imb.: force 19.4% Step Time Lambda 18905000 378100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01006e+03 1.22264e+04 3.91511e+01 7.51216e+01 -9.06890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51676e+04 -1.53318e+04 -1.25838e+05 3.13970e+04 -9.44406e+04 Temperature Pressure (bar) Constr. rmsd 3.00327e+02 -1.33809e+01 2.00854e-04 DD step 18905499 load imb.: force 21.0% Step Time Lambda 18905500 378110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02589e+03 1.22178e+04 3.17741e+01 6.31937e+01 -9.13161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49447e+04 -1.52456e+04 -1.26168e+05 3.13641e+04 -9.48037e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 -2.39203e+01 2.01025e-04 DD step 18905999 load imb.: force 23.3% Step Time Lambda 18906000 378120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80445e+03 1.21349e+04 5.29172e+01 3.92184e+01 -9.09914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47558e+04 -1.51713e+04 -1.25887e+05 3.13858e+04 -9.45012e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 -5.27028e+01 1.94391e-04 DD step 18906499 load imb.: force 24.5% Step Time Lambda 18906500 378130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04643e+03 1.22036e+04 3.93139e+01 4.22195e+01 -9.12676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48968e+04 -1.53286e+04 -1.26161e+05 3.14983e+04 -9.46631e+04 Temperature Pressure (bar) Constr. rmsd 3.01297e+02 3.39731e+01 2.10001e-04 DD step 18906999 load imb.: force 21.8% Step Time Lambda 18907000 378140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15190e+03 1.25120e+04 3.35850e+01 5.94363e+01 -9.10894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51658e+04 -1.53982e+04 -1.25896e+05 3.18893e+04 -9.40072e+04 Temperature Pressure (bar) Constr. rmsd 3.05036e+02 -2.63812e+01 1.91699e-04 DD step 18907499 load imb.: force 21.5% Step Time Lambda 18907500 378150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00764e+03 1.24683e+04 3.85456e+01 6.10093e+01 -9.08412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52837e+04 -1.52583e+04 -1.25808e+05 3.15990e+04 -9.42088e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 3.11371e+01 2.08374e-04 DD step 18907999 load imb.: force 20.1% Step Time Lambda 18908000 378160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05125e+03 1.23320e+04 4.96488e+01 5.22739e+01 -9.08785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51636e+04 -1.53145e+04 -1.25872e+05 3.17355e+04 -9.41360e+04 Temperature Pressure (bar) Constr. rmsd 3.03566e+02 2.73157e+00 2.02780e-04 DD step 18908499 load imb.: force 21.5% Step Time Lambda 18908500 378170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21137e+03 1.21934e+04 4.03637e+01 5.99314e+01 -9.11338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46289e+04 -1.53078e+04 -1.25565e+05 3.13851e+04 -9.41803e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 -7.98200e+01 1.87015e-04 DD step 18908999 load imb.: force 20.6% Step Time Lambda 18909000 378180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24818e+03 1.25382e+04 2.83514e+01 6.41431e+01 -9.12586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54728e+04 -1.53572e+04 -1.26210e+05 3.15841e+04 -9.46256e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 -1.40963e+01 2.20993e-04 DD step 18909499 load imb.: force 17.7% Step Time Lambda 18909500 378190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06327e+03 1.21486e+04 3.32277e+01 7.52759e+01 -9.17328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45769e+04 -1.52450e+04 -1.26234e+05 3.20090e+04 -9.42253e+04 Temperature Pressure (bar) Constr. rmsd 3.06181e+02 9.26025e+00 2.03372e-04 DD step 18909999 load imb.: force 22.5% Step Time Lambda 18910000 378200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05839e+03 1.22996e+04 5.23775e+01 5.68008e+01 -9.13960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44790e+04 -1.51552e+04 -1.25563e+05 3.14086e+04 -9.41545e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 -3.13602e+01 2.00186e-04 DD step 18910499 load imb.: force 20.7% Step Time Lambda 18910500 378210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93202e+03 1.25307e+04 4.87743e+01 5.79251e+01 -9.11199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59530e+04 -1.54327e+04 -1.26936e+05 3.15178e+04 -9.54184e+04 Temperature Pressure (bar) Constr. rmsd 3.01483e+02 4.63847e+01 1.97508e-04 DD step 18910999 load imb.: force 22.5% Step Time Lambda 18911000 378220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00131e+03 1.23342e+04 2.61030e+01 4.42922e+01 -9.16439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51722e+04 -1.52880e+04 -1.26698e+05 3.13594e+04 -9.53387e+04 Temperature Pressure (bar) Constr. rmsd 2.99968e+02 5.65876e+01 2.04019e-04 DD step 18911499 load imb.: force 18.3% Step Time Lambda 18911500 378230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00527e+03 1.22352e+04 4.09625e+01 6.06878e+01 -9.08435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50962e+04 -1.52664e+04 -1.25864e+05 3.14742e+04 -9.43898e+04 Temperature Pressure (bar) Constr. rmsd 3.01066e+02 -8.91778e+00 2.03898e-04 DD step 18911999 load imb.: force 18.6% Step Time Lambda 18912000 378240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16585e+03 1.22688e+04 2.38947e+01 4.89849e+01 -9.15244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43373e+04 -1.53388e+04 -1.25693e+05 3.09789e+04 -9.47140e+04 Temperature Pressure (bar) Constr. rmsd 2.96328e+02 -6.10783e+01 1.97714e-04 DD step 18912499 load imb.: force 25.5% Step Time Lambda 18912500 378250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09326e+03 1.21186e+04 3.06869e+01 5.17140e+01 -9.07783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48915e+04 -1.51595e+04 -1.25535e+05 3.15073e+04 -9.40278e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 -4.52663e+01 1.90978e-04 DD step 18912999 load imb.: force 18.5% Step Time Lambda 18913000 378260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07073e+03 1.24352e+04 3.06913e+01 7.50986e+01 -9.10452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49575e+04 -1.53557e+04 -1.25747e+05 3.21504e+04 -9.35962e+04 Temperature Pressure (bar) Constr. rmsd 3.07534e+02 6.15377e+00 1.97721e-04 DD step 18913499 load imb.: force 22.6% Step Time Lambda 18913500 378270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96325e+03 1.23470e+04 3.53338e+01 6.07598e+01 -9.17734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44041e+04 -1.52504e+04 -1.26022e+05 3.13187e+04 -9.47029e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 -5.64429e+01 2.02304e-04 DD step 18913999 load imb.: force 19.6% Step Time Lambda 18914000 378280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03042e+03 1.21271e+04 3.37525e+01 7.32129e+01 -9.08482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51332e+04 -1.52722e+04 -1.25989e+05 3.14448e+04 -9.45444e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 5.08936e+01 1.88746e-04 DD step 18914499 load imb.: force 22.2% Step Time Lambda 18914500 378290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28200e+03 1.22559e+04 4.92607e+01 7.09247e+01 -9.13978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48541e+04 -1.53654e+04 -1.25959e+05 3.15047e+04 -9.44544e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 -3.18273e+00 1.94738e-04 DD step 18914999 load imb.: force 18.6% Step Time Lambda 18915000 378300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04190e+03 1.22558e+04 3.07138e+01 6.55461e+01 -9.14721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43609e+04 -1.51975e+04 -1.25636e+05 3.14510e+04 -9.41855e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 4.30970e+01 1.94565e-04 DD step 18915499 load imb.: force 20.8% Step Time Lambda 18915500 378310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05309e+03 1.21736e+04 4.04090e+01 4.41444e+01 -9.08759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48409e+04 -1.52392e+04 -1.25645e+05 3.16162e+04 -9.40285e+04 Temperature Pressure (bar) Constr. rmsd 3.02425e+02 6.34142e+01 1.93253e-04 DD step 18915999 load imb.: force 19.5% Step Time Lambda 18916000 378320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20720e+03 1.24070e+04 5.31368e+01 6.89565e+01 -9.17155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50736e+04 -1.54595e+04 -1.26512e+05 3.11284e+04 -9.53839e+04 Temperature Pressure (bar) Constr. rmsd 2.97758e+02 -2.08009e+01 1.85682e-04 DD step 18916499 load imb.: force 21.3% Step Time Lambda 18916500 378330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89544e+03 1.22706e+04 3.71247e+01 5.69419e+01 -9.16897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46744e+04 -1.53243e+04 -1.26428e+05 3.13096e+04 -9.51188e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 -2.40718e+01 1.87104e-04 DD step 18916999 load imb.: force 20.4% Step Time Lambda 18917000 378340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11856e+03 1.21322e+04 4.75557e+01 6.41587e+01 -9.14872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49389e+04 -1.52972e+04 -1.26361e+05 3.17647e+04 -9.45961e+04 Temperature Pressure (bar) Constr. rmsd 3.03845e+02 6.22193e+00 1.95928e-04 DD step 18917499 load imb.: force 19.8% Step Time Lambda 18917500 378350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13886e+03 1.23415e+04 4.19668e+01 6.46219e+01 -9.10913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50023e+04 -1.53075e+04 -1.25814e+05 3.14163e+04 -9.43978e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -4.58503e+01 2.16731e-04 DD step 18917999 load imb.: force 19.5% Step Time Lambda 18918000 378360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15197e+03 1.20985e+04 2.75532e+01 5.99729e+01 -9.06486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49552e+04 -1.52783e+04 -1.25544e+05 3.14382e+04 -9.41059e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 1.93100e+01 2.03395e-04 DD step 18918499 load imb.: force 21.4% Step Time Lambda 18918500 378370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97922e+03 1.22157e+04 3.32242e+01 5.75578e+01 -9.11184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45576e+04 -1.51311e+04 -1.25521e+05 3.15992e+04 -9.39221e+04 Temperature Pressure (bar) Constr. rmsd 3.02262e+02 2.62110e+01 1.98103e-04 DD step 18918999 load imb.: force 18.5% Step Time Lambda 18919000 378380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86867e+03 1.25311e+04 2.13602e+01 6.70644e+01 -9.05071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54602e+04 -1.53731e+04 -1.25852e+05 3.12800e+04 -9.45721e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 4.02511e+01 2.03173e-04 DD step 18919499 load imb.: force 24.1% Step Time Lambda 18919500 378390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97604e+03 1.20698e+04 2.67144e+01 5.24277e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46551e+04 -1.51485e+04 -1.25895e+05 3.12380e+04 -9.46571e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 -7.88340e+01 1.96458e-04 DD step 18919999 load imb.: force 20.8% Step Time Lambda 18920000 378400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90945e+03 1.22437e+04 3.85786e+01 8.83209e+01 -9.08914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51569e+04 -1.51634e+04 -1.25932e+05 3.11916e+04 -9.47399e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 -7.44170e+01 1.91978e-04 DD step 18920499 load imb.: force 19.4% Step Time Lambda 18920500 378410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19203e+03 1.25357e+04 2.74456e+01 6.29597e+01 -9.11668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51054e+04 -1.53960e+04 -1.25850e+05 3.12315e+04 -9.46184e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 3.02361e+01 1.97918e-04 DD step 18920999 load imb.: force 21.0% Step Time Lambda 18921000 378420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04555e+03 1.24782e+04 3.08706e+01 3.99422e+01 -9.09051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54302e+04 -1.54315e+04 -1.26172e+05 3.12561e+04 -9.49161e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 -3.18123e+01 2.04720e-04 DD step 18921499 load imb.: force 19.4% Step Time Lambda 18921500 378430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09961e+03 1.21921e+04 2.66476e+01 4.39357e+01 -9.21013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46171e+04 -1.51710e+04 -1.26527e+05 3.17268e+04 -9.48003e+04 Temperature Pressure (bar) Constr. rmsd 3.03482e+02 -2.12852e+01 1.84849e-04 DD step 18921999 load imb.: force 17.2% Step Time Lambda 18922000 378440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17346e+03 1.22458e+04 3.53911e+01 5.25047e+01 -9.10614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53452e+04 -1.53107e+04 -1.26210e+05 3.14236e+04 -9.47865e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 1.45462e+01 2.03492e-04 DD step 18922499 load imb.: force 19.0% Step Time Lambda 18922500 378450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08137e+03 1.23201e+04 2.72350e+01 5.74227e+01 -9.08997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46907e+04 -1.52520e+04 -1.25356e+05 3.18693e+04 -9.34870e+04 Temperature Pressure (bar) Constr. rmsd 3.04845e+02 1.97840e+01 1.90172e-04 DD step 18922999 load imb.: force 23.6% Step Time Lambda 18923000 378460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15892e+03 1.24491e+04 3.39319e+01 9.57935e+01 -9.15199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49494e+04 -1.53270e+04 -1.26059e+05 3.18916e+04 -9.41669e+04 Temperature Pressure (bar) Constr. rmsd 3.05059e+02 -5.30215e+01 2.01739e-04 DD step 18923499 load imb.: force 18.9% Step Time Lambda 18923500 378470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07795e+03 1.21656e+04 3.44907e+01 5.96944e+01 -9.10362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49259e+04 -1.52122e+04 -1.25837e+05 3.17308e+04 -9.41057e+04 Temperature Pressure (bar) Constr. rmsd 3.03521e+02 5.10038e+01 1.92058e-04 DD step 18923999 load imb.: force 18.8% Step Time Lambda 18924000 378480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76640e+03 1.24627e+04 4.93977e+01 4.45963e+01 -9.12401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45496e+04 -1.51052e+04 -1.25572e+05 3.10396e+04 -9.45322e+04 Temperature Pressure (bar) Constr. rmsd 2.96909e+02 -2.80857e+01 1.92453e-04 DD step 18924499 load imb.: force 22.4% Step Time Lambda 18924500 378490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00835e+03 1.21090e+04 4.35266e+01 4.56389e+01 -9.12882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45689e+04 -1.51561e+04 -1.25807e+05 3.10674e+04 -9.47393e+04 Temperature Pressure (bar) Constr. rmsd 2.97175e+02 -7.74253e+01 1.81996e-04 DD step 18924999 load imb.: force 19.5% Step Time Lambda 18925000 378500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14808e+03 1.22652e+04 3.44692e+01 4.89930e+01 -9.15819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45367e+04 -1.53700e+04 -1.25992e+05 3.12515e+04 -9.47405e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 -1.47793e+02 1.86431e-04 DD step 18925499 load imb.: force 18.2% Step Time Lambda 18925500 378510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15032e+03 1.24177e+04 2.71258e+01 5.29600e+01 -9.10646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52699e+04 -1.52910e+04 -1.25977e+05 3.14821e+04 -9.44954e+04 Temperature Pressure (bar) Constr. rmsd 3.01141e+02 -1.12678e+01 1.97526e-04 DD step 18925999 load imb.: force 22.7% Step Time Lambda 18926000 378520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23742e+03 1.23950e+04 2.23164e+01 5.36597e+01 -9.09859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50303e+04 -1.54290e+04 -1.25737e+05 3.17497e+04 -9.39872e+04 Temperature Pressure (bar) Constr. rmsd 3.03701e+02 3.28341e+01 2.02861e-04 DD step 18926499 load imb.: force 24.9% Step Time Lambda 18926500 378530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14608e+03 1.21147e+04 3.45957e+01 5.79897e+01 -9.16201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40401e+04 -1.52491e+04 -1.25556e+05 3.13001e+04 -9.42558e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 -5.58772e-01 1.82769e-04 DD step 18926999 load imb.: force 19.9% Step Time Lambda 18927000 378540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02556e+03 1.22280e+04 3.42642e+01 5.59293e+01 -9.10218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44643e+04 -1.51881e+04 -1.25330e+05 3.09143e+04 -9.44160e+04 Temperature Pressure (bar) Constr. rmsd 2.95711e+02 -3.84189e+01 1.90851e-04 Writing checkpoint, step 18927120 at Fri Nov 28 02:02:35 2014 DD step 18927499 load imb.: force 16.9% Step Time Lambda 18927500 378550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98389e+03 1.23168e+04 3.46369e+01 6.46568e+01 -9.05240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49858e+04 -1.52863e+04 -1.25396e+05 3.19536e+04 -9.34425e+04 Temperature Pressure (bar) Constr. rmsd 3.05652e+02 6.84380e+01 2.16509e-04 DD step 18927999 load imb.: force 16.4% Step Time Lambda 18928000 378560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11136e+03 1.21482e+04 3.36195e+01 4.31861e+01 -9.20428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40007e+04 -1.52508e+04 -1.25958e+05 3.12509e+04 -9.47070e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 8.82267e+01 2.02381e-04 DD step 18928499 load imb.: force 21.5% Step Time Lambda 18928500 378570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08294e+03 1.21903e+04 4.07994e+01 6.73711e+01 -9.11577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47449e+04 -1.51632e+04 -1.25684e+05 3.14811e+04 -9.42033e+04 Temperature Pressure (bar) Constr. rmsd 3.01132e+02 -3.89444e+01 1.90597e-04 DD step 18928999 load imb.: force 19.5% Step Time Lambda 18929000 378580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07424e+03 1.22786e+04 4.22658e+01 5.09068e+01 -9.12464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49954e+04 -1.53260e+04 -1.26122e+05 3.16334e+04 -9.44884e+04 Temperature Pressure (bar) Constr. rmsd 3.02588e+02 7.29480e+01 2.00861e-04 DD step 18929499 load imb.: force 16.1% Step Time Lambda 18929500 378590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02077e+03 1.24065e+04 2.53069e+01 5.57061e+01 -9.08553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51845e+04 -1.54159e+04 -1.25947e+05 3.13710e+04 -9.45764e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 -3.27684e+01 2.02636e-04 DD step 18929999 load imb.: force 18.1% Step Time Lambda 18930000 378600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99594e+03 1.21377e+04 2.63821e+01 6.74433e+01 -9.06646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43108e+04 -1.51398e+04 -1.24888e+05 3.10000e+04 -9.38878e+04 Temperature Pressure (bar) Constr. rmsd 2.96530e+02 -4.58864e+01 1.95831e-04 DD step 18930499 load imb.: force 17.4% Step Time Lambda 18930500 378610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02768e+03 1.22325e+04 3.61804e+01 4.45912e+01 -9.10602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47333e+04 -1.53516e+04 -1.25804e+05 3.12996e+04 -9.45045e+04 Temperature Pressure (bar) Constr. rmsd 2.99396e+02 -2.40889e+01 1.99993e-04 DD step 18930999 load imb.: force 20.0% Step Time Lambda 18931000 378620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15484e+03 1.21667e+04 3.73415e+01 4.24883e+01 -9.08969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43883e+04 -1.53512e+04 -1.25235e+05 3.13488e+04 -9.38862e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 -4.74274e+01 1.98343e-04 DD step 18931499 load imb.: force 20.1% Step Time Lambda 18931500 378630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10097e+03 1.20926e+04 3.65491e+01 5.72674e+01 -9.07460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52069e+04 -1.52173e+04 -1.25883e+05 3.11134e+04 -9.47695e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 4.79042e+01 1.92469e-04 DD step 18931999 load imb.: force 21.3% Step Time Lambda 18932000 378640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86627e+03 1.19190e+04 3.30792e+01 6.72271e+01 -9.03500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44884e+04 -1.51138e+04 -1.25067e+05 3.16979e+04 -9.33687e+04 Temperature Pressure (bar) Constr. rmsd 3.03206e+02 -4.57412e+01 1.91263e-04 DD step 18932499 load imb.: force 22.2% Step Time Lambda 18932500 378650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18568e+03 1.20850e+04 4.11386e+01 7.73364e+01 -9.10202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43536e+04 -1.51761e+04 -1.25161e+05 3.17422e+04 -9.34185e+04 Temperature Pressure (bar) Constr. rmsd 3.03630e+02 2.59664e+01 2.02844e-04 DD step 18932999 load imb.: force 20.3% Step Time Lambda 18933000 378660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06090e+03 1.22546e+04 2.13227e+01 7.04294e+01 -9.08879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48235e+04 -1.53176e+04 -1.25622e+05 3.14771e+04 -9.41446e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 5.51437e+01 1.88738e-04 DD step 18933499 load imb.: force 19.4% Step Time Lambda 18933500 378670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01159e+03 1.23461e+04 4.15790e+01 6.24797e+01 -9.08061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53912e+04 -1.52906e+04 -1.26026e+05 3.19193e+04 -9.41069e+04 Temperature Pressure (bar) Constr. rmsd 3.05324e+02 -5.95540e+01 2.05200e-04 DD step 18933999 load imb.: force 19.6% Step Time Lambda 18934000 378680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00726e+03 1.21712e+04 2.76492e+01 4.74937e+01 -9.08624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48129e+04 -1.52459e+04 -1.25668e+05 3.12647e+04 -9.44030e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 -6.77017e+01 1.93750e-04 DD step 18934499 load imb.: force 19.6% Step Time Lambda 18934500 378690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02835e+03 1.21235e+04 2.85829e+01 4.92793e+01 -9.14540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47840e+04 -1.52244e+04 -1.26233e+05 3.20114e+04 -9.42213e+04 Temperature Pressure (bar) Constr. rmsd 3.06204e+02 2.23342e+01 2.06283e-04 DD step 18934999 load imb.: force 19.9% Step Time Lambda 18935000 378700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98315e+03 1.23358e+04 2.34402e+01 6.43284e+01 -9.12390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52077e+04 -1.54809e+04 -1.26521e+05 3.14969e+04 -9.50239e+04 Temperature Pressure (bar) Constr. rmsd 3.01283e+02 -4.77235e+01 1.90862e-04 DD step 18935499 load imb.: force 18.1% Step Time Lambda 18935500 378710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90748e+03 1.21743e+04 2.61634e+01 5.78856e+01 -9.04702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46334e+04 -1.51692e+04 -1.25107e+05 3.17794e+04 -9.33275e+04 Temperature Pressure (bar) Constr. rmsd 3.03986e+02 3.46280e+01 1.99705e-04 DD step 18935999 load imb.: force 19.9% Step Time Lambda 18936000 378720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81591e+03 1.22679e+04 3.19813e+01 6.82553e+01 -9.08734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51846e+04 -1.52723e+04 -1.26146e+05 3.11639e+04 -9.49822e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 4.78133e+01 1.99611e-04 DD step 18936499 load imb.: force 22.8% Step Time Lambda 18936500 378730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83519e+03 1.21870e+04 3.65744e+01 8.53805e+01 -9.11445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42773e+04 -1.51219e+04 -1.25399e+05 3.16069e+04 -9.37926e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 -3.45150e+01 1.96724e-04 DD step 18936999 load imb.: force 20.6% Step Time Lambda 18937000 378740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07433e+03 1.23590e+04 4.07088e+01 5.07615e+01 -9.06503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51051e+04 -1.53360e+04 -1.25567e+05 3.13549e+04 -9.42117e+04 Temperature Pressure (bar) Constr. rmsd 2.99925e+02 1.30962e+02 2.04836e-04 DD step 18937499 load imb.: force 17.9% Step Time Lambda 18937500 378750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09921e+03 1.23950e+04 2.62662e+01 6.67157e+01 -9.11442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50434e+04 -1.53581e+04 -1.25958e+05 3.17745e+04 -9.41840e+04 Temperature Pressure (bar) Constr. rmsd 3.03939e+02 3.11983e+01 2.08632e-04 DD step 18937999 load imb.: force 17.0% Step Time Lambda 18938000 378760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12374e+03 1.23125e+04 2.74079e+01 5.49965e+01 -9.11211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44007e+04 -1.53094e+04 -1.25313e+05 3.09116e+04 -9.44010e+04 Temperature Pressure (bar) Constr. rmsd 2.95684e+02 -1.34765e+01 1.97223e-04 DD step 18938499 load imb.: force 18.0% Step Time Lambda 18938500 378770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07384e+03 1.21797e+04 3.55037e+01 7.86892e+01 -9.05150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53520e+04 -1.53190e+04 -1.25818e+05 3.16447e+04 -9.41736e+04 Temperature Pressure (bar) Constr. rmsd 3.02697e+02 -1.47361e+01 1.94030e-04 DD step 18938999 load imb.: force 17.4% Step Time Lambda 18939000 378780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11009e+03 1.24296e+04 3.22736e+01 5.54917e+01 -9.08925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48310e+04 -1.53329e+04 -1.25429e+05 3.18564e+04 -9.35726e+04 Temperature Pressure (bar) Constr. rmsd 3.04722e+02 1.66437e+01 1.95909e-04 DD step 18939499 load imb.: force 19.0% Step Time Lambda 18939500 378790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14965e+03 1.23109e+04 2.62994e+01 5.28273e+01 -9.11126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50844e+04 -1.52190e+04 -1.25876e+05 3.12706e+04 -9.46057e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 1.04888e+02 1.88114e-04 DD step 18939999 load imb.: force 20.8% Step Time Lambda 18940000 378800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00805e+03 1.22983e+04 3.45251e+01 7.71035e+01 -9.11749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47131e+04 -1.51813e+04 -1.25651e+05 3.14404e+04 -9.42109e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 -3.03563e+01 1.90080e-04 DD step 18940499 load imb.: force 22.6% Step Time Lambda 18940500 378810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09795e+03 1.22344e+04 3.49288e+01 8.01304e+01 -9.14087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50152e+04 -1.52157e+04 -1.26192e+05 3.12478e+04 -9.49444e+04 Temperature Pressure (bar) Constr. rmsd 2.98900e+02 9.78767e+01 1.91423e-04 DD step 18940999 load imb.: force 18.2% Step Time Lambda 18941000 378820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00544e+03 1.24640e+04 2.85235e+01 5.72577e+01 -9.04140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47842e+04 -1.53189e+04 -1.24962e+05 3.13818e+04 -9.35801e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 -6.33359e+01 2.07666e-04 DD step 18941499 load imb.: force 19.6% Step Time Lambda 18941500 378830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09001e+03 1.21115e+04 2.65143e+01 6.14598e+01 -9.10228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37895e+04 -1.51841e+04 -1.24707e+05 3.14167e+04 -9.32902e+04 Temperature Pressure (bar) Constr. rmsd 3.00516e+02 -4.44334e+01 1.87690e-04 DD step 18941999 load imb.: force 19.7% Step Time Lambda 18942000 378840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04250e+03 1.22164e+04 2.90457e+01 5.25248e+01 -9.08799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53979e+04 -1.52187e+04 -1.26156e+05 3.10722e+04 -9.50839e+04 Temperature Pressure (bar) Constr. rmsd 2.97221e+02 2.58304e+01 2.06507e-04 DD step 18942499 load imb.: force 19.4% Step Time Lambda 18942500 378850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11312e+03 1.24015e+04 3.68354e+01 5.87570e+01 -9.09269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50377e+04 -1.54813e+04 -1.25836e+05 3.13362e+04 -9.44995e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 -4.24891e+01 1.98303e-04 DD step 18942999 load imb.: force 19.2% Step Time Lambda 18943000 378860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14300e+03 1.20767e+04 2.97159e+01 3.74384e+01 -9.15576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48253e+04 -1.51274e+04 -1.26223e+05 3.15390e+04 -9.46844e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 2.04786e+01 2.00414e-04 DD step 18943499 load imb.: force 20.0% Step Time Lambda 18943500 378870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06939e+03 1.23447e+04 3.48793e+01 5.00221e+01 -9.05884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52334e+04 -1.52572e+04 -1.25580e+05 3.14902e+04 -9.40897e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 2.57163e+01 2.06569e-04 DD step 18943999 load imb.: force 19.9% Step Time Lambda 18944000 378880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97369e+03 1.22574e+04 3.03609e+01 5.72164e+01 -9.13890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41924e+04 -1.50254e+04 -1.25288e+05 3.14642e+04 -9.38239e+04 Temperature Pressure (bar) Constr. rmsd 3.00971e+02 -9.38987e+01 1.97522e-04 DD step 18944499 load imb.: force 24.2% Step Time Lambda 18944500 378890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15227e+03 1.23088e+04 3.21635e+01 7.30921e+01 -9.14423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54813e+04 -1.53565e+04 -1.26714e+05 3.16693e+04 -9.50444e+04 Temperature Pressure (bar) Constr. rmsd 3.02932e+02 -2.08218e+01 1.85465e-04 DD step 18944999 load imb.: force 19.6% Step Time Lambda 18945000 378900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08831e+03 1.21777e+04 3.18902e+01 5.44617e+01 -9.09691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50377e+04 -1.52437e+04 -1.25898e+05 3.12360e+04 -9.46622e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 -9.01098e+01 2.02166e-04 DD step 18945499 load imb.: force 18.5% Step Time Lambda 18945500 378910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96065e+03 1.21172e+04 3.56789e+01 4.09149e+01 -9.13446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42030e+04 -1.51046e+04 -1.25498e+05 3.09791e+04 -9.45187e+04 Temperature Pressure (bar) Constr. rmsd 2.96330e+02 -4.98761e+01 1.87666e-04 DD step 18945999 load imb.: force 17.1% Step Time Lambda 18946000 378920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36246e+03 1.24703e+04 3.40167e+01 6.89024e+01 -9.12222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54715e+04 -1.54216e+04 -1.26180e+05 3.11256e+04 -9.50540e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 4.20595e+01 1.92121e-04 DD step 18946499 load imb.: force 19.1% Step Time Lambda 18946500 378930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17795e+03 1.22988e+04 1.88762e+01 6.99808e+01 -9.06920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48924e+04 -1.53757e+04 -1.25394e+05 3.18453e+04 -9.35491e+04 Temperature Pressure (bar) Constr. rmsd 3.04616e+02 3.82340e+01 2.04064e-04 DD step 18946999 load imb.: force 20.9% Step Time Lambda 18947000 378940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96322e+03 1.21609e+04 4.88267e+01 6.47062e+01 -9.06618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47121e+04 -1.51753e+04 -1.25311e+05 3.17477e+04 -9.35638e+04 Temperature Pressure (bar) Constr. rmsd 3.03682e+02 -3.29021e+01 1.87688e-04 DD step 18947499 load imb.: force 21.5% Step Time Lambda 18947500 378950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79486e+03 1.23936e+04 2.64300e+01 8.78580e+01 -9.10001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51776e+04 -1.52450e+04 -1.26120e+05 3.16895e+04 -9.44304e+04 Temperature Pressure (bar) Constr. rmsd 3.03126e+02 -8.56798e+01 2.01111e-04 DD step 18947999 load imb.: force 19.6% Step Time Lambda 18948000 378960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05860e+03 1.23727e+04 4.12702e+01 9.17190e+01 -9.05987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48970e+04 -1.52718e+04 -1.25203e+05 3.14742e+04 -9.37290e+04 Temperature Pressure (bar) Constr. rmsd 3.01066e+02 5.74350e+01 2.05702e-04 DD step 18948499 load imb.: force 18.6% Step Time Lambda 18948500 378970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16160e+03 1.21551e+04 3.16594e+01 5.29538e+01 -9.10877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44702e+04 -1.52856e+04 -1.25442e+05 3.14619e+04 -9.39803e+04 Temperature Pressure (bar) Constr. rmsd 3.00948e+02 -3.29803e+01 2.03348e-04 DD step 18948999 load imb.: force 20.4% Step Time Lambda 18949000 378980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06220e+03 1.22465e+04 1.75028e+01 7.24944e+01 -9.09244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52653e+04 -1.53792e+04 -1.26170e+05 3.16372e+04 -9.45330e+04 Temperature Pressure (bar) Constr. rmsd 3.02626e+02 4.85247e+01 2.02535e-04 DD step 18949499 load imb.: force 17.9% Step Time Lambda 18949500 378990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04615e+03 1.22545e+04 4.68934e+01 5.02150e+01 -9.10087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46238e+04 -1.53532e+04 -1.25588e+05 3.14642e+04 -9.41237e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 1.27393e+01 2.03029e-04 DD step 18949999 load imb.: force 17.5% Step Time Lambda 18950000 379000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07278e+03 1.22576e+04 4.05969e+01 4.97277e+01 -9.12931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53321e+04 -1.54499e+04 -1.26654e+05 3.09500e+04 -9.57043e+04 Temperature Pressure (bar) Constr. rmsd 2.96052e+02 2.98833e+01 1.84298e-04 DD step 18950499 load imb.: force 18.6% Step Time Lambda 18950500 379010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93040e+03 1.24717e+04 3.37101e+01 6.82902e+01 -9.10876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50820e+04 -1.53405e+04 -1.26006e+05 3.12542e+04 -9.47518e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 -6.41609e+01 1.89835e-04 DD step 18950999 load imb.: force 20.0% Step Time Lambda 18951000 379020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10694e+03 1.22607e+04 4.48911e+01 5.08212e+01 -9.07941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49857e+04 -1.53449e+04 -1.25661e+05 3.13051e+04 -9.43563e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 -6.78621e+01 1.98518e-04 DD step 18951499 load imb.: force 19.7% Step Time Lambda 18951500 379030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17738e+03 1.20743e+04 4.72165e+01 6.30510e+01 -9.13146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43254e+04 -1.51904e+04 -1.25468e+05 3.16677e+04 -9.38008e+04 Temperature Pressure (bar) Constr. rmsd 3.02917e+02 -7.19832e+01 1.91796e-04 DD step 18951999 load imb.: force 20.4% Step Time Lambda 18952000 379040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94178e+03 1.22376e+04 3.17073e+01 7.63771e+01 -9.11394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45006e+04 -1.51710e+04 -1.25524e+05 3.12618e+04 -9.42618e+04 Temperature Pressure (bar) Constr. rmsd 2.99034e+02 -1.58421e+01 1.87665e-04 DD step 18952499 load imb.: force 20.9% Step Time Lambda 18952500 379050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88490e+03 1.24526e+04 1.91748e+01 5.97645e+01 -9.10481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48183e+04 -1.52491e+04 -1.25699e+05 3.16954e+04 -9.40037e+04 Temperature Pressure (bar) Constr. rmsd 3.03182e+02 -4.29762e+01 1.93113e-04 DD step 18952999 load imb.: force 18.1% Step Time Lambda 18953000 379060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00465e+03 1.20911e+04 3.32421e+01 6.86139e+01 -9.06583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44260e+04 -1.51362e+04 -1.25023e+05 3.12745e+04 -9.37484e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 -1.58859e+01 1.87076e-04 DD step 18953499 load imb.: force 23.3% Step Time Lambda 18953500 379070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87952e+03 1.24478e+04 3.27186e+01 4.90030e+01 -9.07688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48452e+04 -1.52811e+04 -1.25486e+05 3.10161e+04 -9.44700e+04 Temperature Pressure (bar) Constr. rmsd 2.96684e+02 -2.91911e+01 1.90840e-04 DD step 18953999 load imb.: force 17.3% Step Time Lambda 18954000 379080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19530e+03 1.25556e+04 3.82805e+01 4.41763e+01 -9.15271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50747e+04 -1.54291e+04 -1.26198e+05 3.16335e+04 -9.45640e+04 Temperature Pressure (bar) Constr. rmsd 3.02590e+02 -4.14010e+01 2.09833e-04 DD step 18954499 load imb.: force 18.4% Step Time Lambda 18954500 379090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12953e+03 1.22382e+04 1.78178e+01 5.39729e+01 -9.15090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47450e+04 -1.52768e+04 -1.26091e+05 3.12946e+04 -9.47966e+04 Temperature Pressure (bar) Constr. rmsd 2.99348e+02 -6.81706e+01 1.90561e-04 DD step 18954999 load imb.: force 17.1% Step Time Lambda 18955000 379100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12365e+03 1.23200e+04 4.92349e+01 6.32010e+01 -9.11595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47570e+04 -1.53457e+04 -1.25706e+05 3.11092e+04 -9.45970e+04 Temperature Pressure (bar) Constr. rmsd 2.97575e+02 -6.07514e+01 1.93059e-04 DD step 18955499 load imb.: force 22.5% Step Time Lambda 18955500 379110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99607e+03 1.23544e+04 3.36977e+01 6.73925e+01 -9.05628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48935e+04 -1.52515e+04 -1.25256e+05 3.17234e+04 -9.35328e+04 Temperature Pressure (bar) Constr. rmsd 3.03450e+02 2.30728e+01 1.97978e-04 DD step 18955999 load imb.: force 18.5% Step Time Lambda 18956000 379120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05780e+03 1.22468e+04 1.76236e+01 8.89008e+01 -9.08309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43860e+04 -1.53230e+04 -1.25129e+05 3.14440e+04 -9.36848e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 5.31010e+01 1.94971e-04 DD step 18956499 load imb.: force 18.6% Step Time Lambda 18956500 379130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07667e+03 1.23078e+04 2.59292e+01 6.22022e+01 -9.14287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46263e+04 -1.52793e+04 -1.25862e+05 3.12062e+04 -9.46555e+04 Temperature Pressure (bar) Constr. rmsd 2.98503e+02 -8.00052e+01 1.92735e-04 DD step 18956999 load imb.: force 19.5% Step Time Lambda 18957000 379140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12320e+03 1.22573e+04 2.72467e+01 6.92561e+01 -9.11864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48354e+04 -1.53269e+04 -1.25872e+05 3.07206e+04 -9.51511e+04 Temperature Pressure (bar) Constr. rmsd 2.93858e+02 -4.61450e+01 1.91194e-04 DD step 18957499 load imb.: force 18.7% Step Time Lambda 18957500 379150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13090e+03 1.24078e+04 2.12586e+01 7.95831e+01 -9.15682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48330e+04 -1.52646e+04 -1.26026e+05 3.16816e+04 -9.43447e+04 Temperature Pressure (bar) Constr. rmsd 3.03050e+02 -8.64613e+01 1.95741e-04 DD step 18957999 load imb.: force 21.9% Step Time Lambda 18958000 379160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34756e+03 1.23991e+04 3.69102e+01 5.36554e+01 -9.15939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44218e+04 -1.54322e+04 -1.25611e+05 3.12098e+04 -9.44008e+04 Temperature Pressure (bar) Constr. rmsd 2.98537e+02 -8.90827e+01 1.91948e-04 DD step 18958499 load imb.: force 20.0% Step Time Lambda 18958500 379170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10587e+03 1.22911e+04 3.76623e+01 5.62719e+01 -9.19045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50076e+04 -1.52299e+04 -1.26651e+05 3.12968e+04 -9.53543e+04 Temperature Pressure (bar) Constr. rmsd 2.99369e+02 -4.73505e+01 1.92003e-04 DD step 18958999 load imb.: force 17.7% Step Time Lambda 18959000 379180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40039e+03 1.25077e+04 3.70462e+01 6.87331e+01 -9.12837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51270e+04 -1.53498e+04 -1.25747e+05 3.14980e+04 -9.42487e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 -9.84377e+00 1.94053e-04 DD step 18959499 load imb.: force 21.6% Step Time Lambda 18959500 379190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00027e+03 1.23276e+04 2.61208e+01 7.37349e+01 -9.08901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50264e+04 -1.53399e+04 -1.25829e+05 3.10083e+04 -9.48202e+04 Temperature Pressure (bar) Constr. rmsd 2.96610e+02 3.80978e+01 1.96727e-04 DD step 18959999 load imb.: force 22.1% Step Time Lambda 18960000 379200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83759e+03 1.21831e+04 4.12244e+01 5.44385e+01 -9.09085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43437e+04 -1.52039e+04 -1.25340e+05 3.17017e+04 -9.36380e+04 Temperature Pressure (bar) Constr. rmsd 3.03242e+02 1.32411e+01 2.00577e-04 DD step 18960499 load imb.: force 21.3% Step Time Lambda 18960500 379210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00471e+03 1.23194e+04 3.87426e+01 7.60550e+01 -9.09312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48422e+04 -1.53222e+04 -1.25657e+05 3.13024e+04 -9.43542e+04 Temperature Pressure (bar) Constr. rmsd 2.99423e+02 7.52539e+01 1.95327e-04 DD step 18960999 load imb.: force 18.8% Step Time Lambda 18961000 379220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11284e+03 1.22411e+04 3.27189e+01 3.44089e+01 -9.13898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42821e+04 -1.52707e+04 -1.25522e+05 3.16663e+04 -9.38552e+04 Temperature Pressure (bar) Constr. rmsd 3.02904e+02 -1.70901e+01 1.96590e-04 DD step 18961499 load imb.: force 21.2% Step Time Lambda 18961500 379230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14096e+03 1.23475e+04 4.04786e+01 5.24894e+01 -9.12608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51287e+04 -1.54500e+04 -1.26258e+05 3.12678e+04 -9.49903e+04 Temperature Pressure (bar) Constr. rmsd 2.99091e+02 1.12248e+02 1.89967e-04 DD step 18961999 load imb.: force 19.6% Step Time Lambda 18962000 379240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96821e+03 1.22662e+04 2.99794e+01 6.32085e+01 -9.10735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47353e+04 -1.51934e+04 -1.25675e+05 3.13026e+04 -9.43721e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 4.28022e+01 1.97288e-04 DD step 18962499 load imb.: force 21.9% Step Time Lambda 18962500 379250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05897e+03 1.22307e+04 2.11086e+01 6.30098e+01 -9.03030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43482e+04 -1.51979e+04 -1.24475e+05 3.10154e+04 -9.34599e+04 Temperature Pressure (bar) Constr. rmsd 2.96677e+02 4.69680e+01 1.85512e-04 DD step 18962999 load imb.: force 18.5% Step Time Lambda 18963000 379260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85807e+03 1.21038e+04 1.82987e+01 5.67040e+01 -9.12155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49655e+04 -1.51548e+04 -1.26299e+05 3.16204e+04 -9.46786e+04 Temperature Pressure (bar) Constr. rmsd 3.02465e+02 -2.76112e+01 1.89168e-04 DD step 18963499 load imb.: force 21.4% Step Time Lambda 18963500 379270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10458e+03 1.21826e+04 2.46770e+01 6.15170e+01 -9.07024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46504e+04 -1.54363e+04 -1.25416e+05 3.12035e+04 -9.42122e+04 Temperature Pressure (bar) Constr. rmsd 2.98477e+02 -3.92149e+01 2.01738e-04 DD step 18963999 load imb.: force 21.0% Step Time Lambda 18964000 379280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13118e+03 1.20283e+04 3.03431e+01 5.07493e+01 -9.06290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46712e+04 -1.52373e+04 -1.25297e+05 3.12584e+04 -9.40385e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 1.60642e+01 1.92855e-04 DD step 18964499 load imb.: force 17.2% Step Time Lambda 18964500 379290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02195e+03 1.21884e+04 2.24362e+01 4.94409e+01 -9.12303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40269e+04 -1.51754e+04 -1.25150e+05 3.10826e+04 -9.40678e+04 Temperature Pressure (bar) Constr. rmsd 2.97320e+02 -6.46940e+01 1.91861e-04 DD step 18964999 load imb.: force 19.2% Step Time Lambda 18965000 379300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04544e+03 1.22821e+04 3.63323e+01 5.14267e+01 -9.12075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47565e+04 -1.52334e+04 -1.25782e+05 3.11646e+04 -9.46175e+04 Temperature Pressure (bar) Constr. rmsd 2.98104e+02 6.27439e+00 1.90469e-04 DD step 18965499 load imb.: force 19.8% Step Time Lambda 18965500 379310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03403e+03 1.23482e+04 1.89582e+01 5.58271e+01 -9.09218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50036e+04 -1.52754e+04 -1.25744e+05 3.10954e+04 -9.46483e+04 Temperature Pressure (bar) Constr. rmsd 2.97443e+02 2.25341e+01 1.84826e-04 DD step 18965999 load imb.: force 19.4% Step Time Lambda 18966000 379320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99012e+03 1.21219e+04 3.69153e+01 6.64277e+01 -9.06383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49902e+04 -1.52800e+04 -1.25693e+05 3.15887e+04 -9.41045e+04 Temperature Pressure (bar) Constr. rmsd 3.02161e+02 3.62036e+01 1.98410e-04 DD step 18966499 load imb.: force 18.2% Step Time Lambda 18966500 379330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24596e+03 1.22760e+04 2.28290e+01 7.32310e+01 -9.07275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44867e+04 -1.53142e+04 -1.24910e+05 3.07628e+04 -9.41476e+04 Temperature Pressure (bar) Constr. rmsd 2.94262e+02 -4.59655e+01 1.84063e-04 DD step 18966999 load imb.: force 24.4% Step Time Lambda 18967000 379340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91420e+03 1.23852e+04 1.84484e+01 5.52510e+01 -9.08482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47908e+04 -1.52290e+04 -1.25495e+05 3.12825e+04 -9.42124e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 6.94375e+01 1.97638e-04 DD step 18967499 load imb.: force 18.4% Step Time Lambda 18967500 379350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94184e+03 1.22009e+04 3.20486e+01 6.20383e+01 -9.12277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42400e+04 -1.51412e+04 -1.25372e+05 3.11445e+04 -9.42276e+04 Temperature Pressure (bar) Constr. rmsd 2.97912e+02 -5.67986e+01 1.95977e-04 DD step 18967999 load imb.: force 17.8% Step Time Lambda 18968000 379360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15055e+03 1.24204e+04 3.81155e+01 6.41660e+01 -9.11467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49093e+04 -1.53039e+04 -1.25687e+05 3.12291e+04 -9.44576e+04 Temperature Pressure (bar) Constr. rmsd 2.98721e+02 9.97340e+00 2.06451e-04 DD step 18968499 load imb.: force 18.5% Step Time Lambda 18968500 379370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23075e+03 1.19297e+04 3.71197e+01 6.60826e+01 -9.15890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36507e+04 -1.51996e+04 -1.25176e+05 3.16098e+04 -9.35659e+04 Temperature Pressure (bar) Constr. rmsd 3.02363e+02 1.07862e+02 2.11333e-04 DD step 18968999 load imb.: force 17.5% Step Time Lambda 18969000 379380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98606e+03 1.23536e+04 3.95138e+01 5.49874e+01 -9.07987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49088e+04 -1.52329e+04 -1.25506e+05 3.12965e+04 -9.42097e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 2.41474e+01 1.91823e-04 DD step 18969499 load imb.: force 18.5% Step Time Lambda 18969500 379390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06194e+03 1.21975e+04 2.40139e+01 4.94297e+01 -9.09161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49337e+04 -1.52218e+04 -1.25739e+05 3.14072e+04 -9.43315e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 4.51024e+01 2.01434e-04 DD step 18969999 load imb.: force 19.5% Step Time Lambda 18970000 379400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02788e+03 1.22771e+04 1.81009e+01 6.02798e+01 -9.10310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46933e+04 -1.52872e+04 -1.25628e+05 3.08303e+04 -9.47977e+04 Temperature Pressure (bar) Constr. rmsd 2.94907e+02 -1.35292e+01 1.95834e-04 DD step 18970499 load imb.: force 18.0% Step Time Lambda 18970500 379410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85704e+03 1.21399e+04 3.04323e+01 6.77774e+01 -9.17889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41051e+04 -1.51177e+04 -1.25917e+05 3.13930e+04 -9.45236e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -4.83779e+01 1.87841e-04 DD step 18970999 load imb.: force 18.8% Step Time Lambda 18971000 379420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14594e+03 1.22823e+04 4.00349e+01 4.35985e+01 -9.11655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50530e+04 -1.54041e+04 -1.26111e+05 3.09024e+04 -9.52084e+04 Temperature Pressure (bar) Constr. rmsd 2.95596e+02 1.51931e+01 1.88114e-04 DD step 18971499 load imb.: force 17.6% Step Time Lambda 18971500 379430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99757e+03 1.20935e+04 2.28920e+01 3.35839e+01 -9.09803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47189e+04 -1.52647e+04 -1.25816e+05 3.17067e+04 -9.41097e+04 Temperature Pressure (bar) Constr. rmsd 3.03290e+02 1.27934e+02 1.99463e-04 DD step 18971999 load imb.: force 18.7% Step Time Lambda 18972000 379440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90361e+03 1.24410e+04 4.61000e+01 6.67773e+01 -9.11041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54737e+04 -1.54383e+04 -1.26559e+05 3.12702e+04 -9.52884e+04 Temperature Pressure (bar) Constr. rmsd 2.99115e+02 2.09216e+01 1.98961e-04 DD step 18972499 load imb.: force 19.0% Step Time Lambda 18972500 379450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03446e+03 1.20877e+04 3.70925e+01 7.41249e+01 -9.10102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51089e+04 -1.50866e+04 -1.25972e+05 3.14401e+04 -9.45322e+04 Temperature Pressure (bar) Constr. rmsd 3.00740e+02 8.37856e+01 1.88684e-04 DD step 18972999 load imb.: force 20.6% Step Time Lambda 18973000 379460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04185e+03 1.22651e+04 2.37852e+01 5.40304e+01 -9.14668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44898e+04 -1.51771e+04 -1.25749e+05 3.13857e+04 -9.43632e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 -6.36000e+01 1.87291e-04 DD step 18973499 load imb.: force 19.6% Step Time Lambda 18973500 379470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90871e+03 1.21649e+04 3.19342e+01 7.71281e+01 -9.02183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53131e+04 -1.52272e+04 -1.25576e+05 3.14787e+04 -9.40972e+04 Temperature Pressure (bar) Constr. rmsd 3.01109e+02 1.66628e+01 1.99882e-04 DD step 18973999 load imb.: force 22.0% Step Time Lambda 18974000 379480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23451e+03 1.22397e+04 2.91757e+01 6.15197e+01 -9.12737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44293e+04 -1.52455e+04 -1.25384e+05 3.12148e+04 -9.41690e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 1.71412e+01 2.01779e-04 DD step 18974499 load imb.: force 21.7% Step Time Lambda 18974500 379490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13805e+03 1.21871e+04 2.75558e+01 6.56516e+01 -9.12569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45299e+04 -1.52956e+04 -1.25664e+05 3.14578e+04 -9.42062e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 3.65254e+01 1.86554e-04 DD step 18974999 load imb.: force 21.8% Step Time Lambda 18975000 379500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14919e+03 1.24464e+04 4.10351e+01 6.77674e+01 -9.10573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44090e+04 -1.54955e+04 -1.25257e+05 3.06441e+04 -9.46132e+04 Temperature Pressure (bar) Constr. rmsd 2.93126e+02 -1.49314e+02 1.94905e-04 DD step 18975499 load imb.: force 20.9% Step Time Lambda 18975500 379510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98933e+03 1.24312e+04 3.14062e+01 6.36666e+01 -9.12807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45485e+04 -1.52395e+04 -1.25553e+05 3.15696e+04 -9.39835e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 -4.72740e+01 1.99571e-04 DD step 18975999 load imb.: force 21.3% Step Time Lambda 18976000 379520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04207e+03 1.22939e+04 3.01978e+01 8.34298e+01 -9.09264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52753e+04 -1.52868e+04 -1.26039e+05 3.16246e+04 -9.44143e+04 Temperature Pressure (bar) Constr. rmsd 3.02505e+02 9.64656e+01 1.87700e-04 DD step 18976499 load imb.: force 18.3% Step Time Lambda 18976500 379530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05162e+03 1.22106e+04 6.27734e+01 4.81848e+01 -9.10957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42473e+04 -1.51572e+04 -1.25127e+05 3.17110e+04 -9.34160e+04 Temperature Pressure (bar) Constr. rmsd 3.03331e+02 -4.72682e+01 1.87472e-04 DD step 18976999 load imb.: force 18.7% Step Time Lambda 18977000 379540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07201e+03 1.21472e+04 3.45465e+01 6.62816e+01 -9.16260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47417e+04 -1.52237e+04 -1.26271e+05 3.09919e+04 -9.52795e+04 Temperature Pressure (bar) Constr. rmsd 2.96453e+02 1.27276e+02 1.96532e-04 DD step 18977499 load imb.: force 20.4% Step Time Lambda 18977500 379550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97555e+03 1.21663e+04 3.88174e+01 7.48621e+01 -9.07284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42747e+04 -1.51702e+04 -1.24918e+05 3.09052e+04 -9.40126e+04 Temperature Pressure (bar) Constr. rmsd 2.95623e+02 -3.64217e+01 1.94693e-04 DD step 18977999 load imb.: force 20.2% Step Time Lambda 18978000 379560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11564e+03 1.22066e+04 3.23472e+01 6.98299e+01 -9.08401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39474e+04 -1.51471e+04 -1.24510e+05 3.14737e+04 -9.30365e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 -6.28309e+01 2.02036e-04 DD step 18978499 load imb.: force 19.4% Step Time Lambda 18978500 379570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04173e+03 1.22707e+04 2.64580e+01 4.83078e+01 -9.01778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52570e+04 -1.53798e+04 -1.25428e+05 3.14150e+04 -9.40125e+04 Temperature Pressure (bar) Constr. rmsd 3.00500e+02 -1.68050e+01 1.94505e-04 DD step 18978999 load imb.: force 20.3% Step Time Lambda 18979000 379580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29072e+03 1.24614e+04 1.64982e+01 4.87138e+01 -9.13170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46315e+04 -1.52955e+04 -1.25427e+05 3.14778e+04 -9.39489e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 -4.86580e+01 2.04794e-04 DD step 18979499 load imb.: force 20.9% Step Time Lambda 18979500 379590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13756e+03 1.24233e+04 3.93327e+01 8.60569e+01 -9.09537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50899e+04 -1.54340e+04 -1.25791e+05 3.13162e+04 -9.44751e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 -6.67876e+01 1.93388e-04 DD step 18979999 load imb.: force 18.4% Step Time Lambda 18980000 379600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98853e+03 1.20309e+04 2.93051e+01 8.48854e+01 -9.08950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51005e+04 -1.52501e+04 -1.26112e+05 3.15600e+04 -9.45520e+04 Temperature Pressure (bar) Constr. rmsd 3.01886e+02 -1.28558e+01 1.96191e-04 DD step 18980499 load imb.: force 18.1% Step Time Lambda 18980500 379610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12694e+03 1.23375e+04 2.40768e+01 5.62680e+01 -9.06495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44321e+04 -1.53667e+04 -1.24903e+05 3.13870e+04 -9.35165e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 -2.57364e+01 1.90991e-04 DD step 18980999 load imb.: force 21.0% Step Time Lambda 18981000 379620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97500e+03 1.20771e+04 3.50691e+01 5.48568e+01 -9.10393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50169e+04 -1.51069e+04 -1.26021e+05 3.13571e+04 -9.46640e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 1.27824e+02 1.98415e-04 DD step 18981499 load imb.: force 16.2% Step Time Lambda 18981500 379630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86946e+03 1.23983e+04 3.93170e+01 5.40490e+01 -9.11553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49512e+04 -1.51556e+04 -1.25901e+05 3.12491e+04 -9.46519e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 -8.82444e+01 1.94253e-04 DD step 18981999 load imb.: force 22.5% Step Time Lambda 18982000 379640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08676e+03 1.22394e+04 3.44873e+01 9.05169e+01 -9.09236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46126e+04 -1.53082e+04 -1.25393e+05 3.12173e+04 -9.41760e+04 Temperature Pressure (bar) Constr. rmsd 2.98608e+02 -1.71114e+01 1.89515e-04 DD step 18982499 load imb.: force 17.5% Step Time Lambda 18982500 379650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10164e+03 1.24967e+04 3.35953e+01 5.91826e+01 -9.13477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45791e+04 -1.54528e+04 -1.25688e+05 3.13024e+04 -9.43860e+04 Temperature Pressure (bar) Constr. rmsd 2.99423e+02 -4.79382e+00 1.92100e-04 DD step 18982999 load imb.: force 18.8% Step Time Lambda 18983000 379660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09506e+03 1.20300e+04 4.48745e+01 8.42198e+01 -9.09959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45867e+04 -1.51347e+04 -1.25463e+05 3.13523e+04 -9.41108e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 1.03168e+02 1.85833e-04 DD step 18983499 load imb.: force 17.2% Step Time Lambda 18983500 379670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15145e+03 1.23739e+04 2.19526e+01 7.63981e+01 -9.16045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41715e+04 -1.51728e+04 -1.25325e+05 3.19810e+04 -9.33441e+04 Temperature Pressure (bar) Constr. rmsd 3.05914e+02 -7.30508e+00 2.04656e-04 DD step 18983999 load imb.: force 18.6% Step Time Lambda 18984000 379680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91238e+03 1.21942e+04 3.01568e+01 6.74426e+01 -9.08794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45913e+04 -1.50643e+04 -1.25331e+05 3.16188e+04 -9.37120e+04 Temperature Pressure (bar) Constr. rmsd 3.02449e+02 1.16190e+02 1.91573e-04 DD step 18984499 load imb.: force 19.8% Step Time Lambda 18984500 379690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14036e+03 1.24693e+04 4.29840e+01 6.56906e+01 -9.12808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57176e+04 -1.53925e+04 -1.26673e+05 3.14991e+04 -9.51735e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 5.57198e+01 2.00297e-04 DD step 18984999 load imb.: force 18.4% Step Time Lambda 18985000 379700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93125e+03 1.22979e+04 2.40764e+01 7.49293e+01 -9.09842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45053e+04 -1.52352e+04 -1.25397e+05 3.12624e+04 -9.41341e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 7.33956e+00 1.92910e-04 DD step 18985499 load imb.: force 19.0% Step Time Lambda 18985500 379710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18414e+03 1.19992e+04 5.28981e+01 6.42461e+01 -9.08446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45390e+04 -1.51319e+04 -1.25215e+05 3.14971e+04 -9.37179e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 -3.16122e+00 1.97500e-04 DD step 18985999 load imb.: force 17.8% Step Time Lambda 18986000 379720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99705e+03 1.19928e+04 4.17017e+01 6.71340e+01 -9.09502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46614e+04 -1.52006e+04 -1.25714e+05 3.20373e+04 -9.36762e+04 Temperature Pressure (bar) Constr. rmsd 3.06453e+02 3.82965e+01 1.96281e-04 DD step 18986499 load imb.: force 18.2% Step Time Lambda 18986500 379730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99974e+03 1.21896e+04 2.84048e+01 5.74217e+01 -9.11722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42509e+04 -1.51088e+04 -1.25257e+05 3.13845e+04 -9.38722e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -5.85695e+01 1.90278e-04 DD step 18986999 load imb.: force 19.7% Step Time Lambda 18987000 379740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05852e+03 1.22717e+04 3.89541e+01 5.97422e+01 -9.14266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46556e+04 -1.51747e+04 -1.25828e+05 3.13121e+04 -9.45159e+04 Temperature Pressure (bar) Constr. rmsd 2.99515e+02 -7.16543e+01 2.05359e-04 DD step 18987499 load imb.: force 17.7% Step Time Lambda 18987500 379750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12153e+03 1.22280e+04 2.74060e+01 4.78462e+01 -9.14520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43568e+04 -1.52385e+04 -1.25623e+05 3.11394e+04 -9.44831e+04 Temperature Pressure (bar) Constr. rmsd 2.97864e+02 -7.98127e+01 1.87997e-04 DD step 18987999 load imb.: force 21.2% Step Time Lambda 18988000 379760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06520e+03 1.22222e+04 2.64160e+01 5.30060e+01 -9.07544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49108e+04 -1.53474e+04 -1.25646e+05 3.18991e+04 -9.37467e+04 Temperature Pressure (bar) Constr. rmsd 3.05131e+02 -1.14524e+02 2.12745e-04 DD step 18988499 load imb.: force 18.3% Step Time Lambda 18988500 379770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09718e+03 1.22085e+04 4.36036e+01 8.98009e+01 -9.08709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49634e+04 -1.53779e+04 -1.25773e+05 3.15197e+04 -9.42535e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 4.72099e+01 1.92984e-04 DD step 18988999 load imb.: force 23.5% Step Time Lambda 18989000 379780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07214e+03 1.23770e+04 3.80183e+01 9.95712e+01 -9.09065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51644e+04 -1.52348e+04 -1.25719e+05 3.13022e+04 -9.44169e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 1.37133e+02 2.08910e-04 DD step 18989499 load imb.: force 17.6% Step Time Lambda 18989500 379790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12402e+03 1.22152e+04 2.60800e+01 5.51116e+01 -9.12149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52074e+04 -1.53988e+04 -1.26401e+05 3.12422e+04 -9.51586e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 4.62763e+00 1.95698e-04 DD step 18989999 load imb.: force 19.3% Step Time Lambda 18990000 379800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21661e+03 1.22061e+04 3.19781e+01 4.88993e+01 -9.11679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47537e+04 -1.53174e+04 -1.25735e+05 3.12557e+04 -9.44797e+04 Temperature Pressure (bar) Constr. rmsd 2.98976e+02 8.75596e+01 1.96961e-04 DD step 18990499 load imb.: force 22.6% Step Time Lambda 18990500 379810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87361e+03 1.21321e+04 3.14700e+01 5.84904e+01 -9.12713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45660e+04 -1.53537e+04 -1.26095e+05 3.14429e+04 -9.46524e+04 Temperature Pressure (bar) Constr. rmsd 3.00766e+02 -2.74687e+01 2.02879e-04 DD step 18990999 load imb.: force 18.8% Step Time Lambda 18991000 379820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21463e+03 1.22065e+04 3.92372e+01 4.78666e+01 -9.08117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51604e+04 -1.53246e+04 -1.25788e+05 3.16700e+04 -9.41185e+04 Temperature Pressure (bar) Constr. rmsd 3.02939e+02 5.58238e+01 1.87369e-04 DD step 18991499 load imb.: force 20.8% Step Time Lambda 18991500 379830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87922e+03 1.22133e+04 2.09574e+01 4.35743e+01 -9.05209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51346e+04 -1.51287e+04 -1.25627e+05 3.14149e+04 -9.42123e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 2.59229e+01 1.95821e-04 DD step 18991999 load imb.: force 22.5% Step Time Lambda 18992000 379840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19723e+03 1.22586e+04 1.65647e+01 8.39898e+01 -9.15124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48396e+04 -1.52483e+04 -1.26044e+05 3.13913e+04 -9.46525e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 -1.30728e+01 1.92597e-04 DD step 18992499 load imb.: force 20.3% Step Time Lambda 18992500 379850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04973e+03 1.24264e+04 3.10794e+01 5.91202e+01 -9.05492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48819e+04 -1.53118e+04 -1.25177e+05 3.15231e+04 -9.36534e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 8.36359e+00 1.98787e-04 DD step 18992999 load imb.: force 20.3% Step Time Lambda 18993000 379860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96936e+03 1.22463e+04 2.22570e+01 6.32724e+01 -9.16251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48256e+04 -1.51923e+04 -1.26342e+05 3.09293e+04 -9.54125e+04 Temperature Pressure (bar) Constr. rmsd 2.95854e+02 -3.88925e+01 1.73587e-04 DD step 18993499 load imb.: force 17.6% Step Time Lambda 18993500 379870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08454e+03 1.24071e+04 1.79250e+01 7.12005e+01 -9.09407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54436e+04 -1.53929e+04 -1.26196e+05 3.10931e+04 -9.51033e+04 Temperature Pressure (bar) Constr. rmsd 2.97421e+02 -1.75222e+01 2.00004e-04 DD step 18993999 load imb.: force 20.0% Step Time Lambda 18994000 379880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20369e+03 1.23507e+04 3.16151e+01 6.04515e+01 -9.13459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49297e+04 -1.51887e+04 -1.25818e+05 3.12158e+04 -9.46020e+04 Temperature Pressure (bar) Constr. rmsd 2.98594e+02 2.23864e+01 1.96294e-04 DD step 18994499 load imb.: force 17.8% Step Time Lambda 18994500 379890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14657e+03 1.23693e+04 2.16565e+01 7.49823e+01 -9.08383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55119e+04 -1.53370e+04 -1.26075e+05 3.14063e+04 -9.46684e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 4.22748e+01 1.92342e-04 DD step 18994999 load imb.: force 21.7% Step Time Lambda 18995000 379900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00405e+03 1.24465e+04 3.12077e+01 6.18339e+01 -9.10882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50624e+04 -1.53780e+04 -1.25985e+05 3.11514e+04 -9.48336e+04 Temperature Pressure (bar) Constr. rmsd 2.97979e+02 2.93665e+01 1.93020e-04 DD step 18995499 load imb.: force 23.7% Step Time Lambda 18995500 379910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29696e+03 1.24641e+04 4.32452e+01 7.39165e+01 -9.10076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51306e+04 -1.55651e+04 -1.25825e+05 3.14991e+04 -9.43260e+04 Temperature Pressure (bar) Constr. rmsd 3.01304e+02 -2.95183e+01 2.01025e-04 DD step 18995999 load imb.: force 19.5% Step Time Lambda 18996000 379920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03076e+03 1.22130e+04 2.88100e+01 6.30294e+01 -9.07540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46658e+04 -1.52581e+04 -1.25342e+05 3.19316e+04 -9.34107e+04 Temperature Pressure (bar) Constr. rmsd 3.05441e+02 -4.31029e+01 2.06565e-04 DD step 18996499 load imb.: force 18.4% Step Time Lambda 18996500 379930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94526e+03 1.23893e+04 3.34954e+01 6.47405e+01 -9.10512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47355e+04 -1.53064e+04 -1.25660e+05 3.12247e+04 -9.44356e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 7.20613e+01 1.97740e-04 DD step 18996999 load imb.: force 20.1% Step Time Lambda 18997000 379940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86597e+03 1.21336e+04 2.65107e+01 5.85062e+01 -9.11375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42015e+04 -1.51378e+04 -1.25392e+05 3.10016e+04 -9.43907e+04 Temperature Pressure (bar) Constr. rmsd 2.96546e+02 -5.51409e+01 1.91688e-04 DD step 18997499 load imb.: force 21.5% Step Time Lambda 18997500 379950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92189e+03 1.26490e+04 2.64650e+01 6.40386e+01 -9.18778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51989e+04 -1.54025e+04 -1.26818e+05 3.10425e+04 -9.57753e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 3.93185e-01 1.91469e-04 DD step 18997999 load imb.: force 20.6% Step Time Lambda 18998000 379960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11317e+03 1.21010e+04 3.20783e+01 5.12443e+01 -9.15429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41035e+04 -1.50289e+04 -1.25378e+05 3.17898e+04 -9.35879e+04 Temperature Pressure (bar) Constr. rmsd 3.04085e+02 -1.02199e+02 1.89710e-04 DD step 18998499 load imb.: force 19.3% Step Time Lambda 18998500 379970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97384e+03 1.21809e+04 2.75187e+01 7.90206e+01 -9.10413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49394e+04 -1.52366e+04 -1.25956e+05 3.14014e+04 -9.45547e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 -3.94063e+01 1.94683e-04 DD step 18998999 load imb.: force 19.2% Step Time Lambda 18999000 379980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95301e+03 1.24323e+04 2.77286e+01 7.18539e+01 -9.08459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44634e+04 -1.54012e+04 -1.25226e+05 3.09341e+04 -9.42914e+04 Temperature Pressure (bar) Constr. rmsd 2.95900e+02 -2.64229e+01 1.87800e-04 DD step 18999499 load imb.: force 17.2% Step Time Lambda 18999500 379990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98885e+03 1.21383e+04 2.64556e+01 6.33864e+01 -9.06656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53914e+04 -1.51357e+04 -1.25976e+05 3.18691e+04 -9.41067e+04 Temperature Pressure (bar) Constr. rmsd 3.04843e+02 -1.38467e+01 2.06437e-04 DD step 18999999 load imb.: force 18.1% Step Time Lambda 19000000 380000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21737e+03 1.21883e+04 2.49476e+01 8.55519e+01 -9.05135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52054e+04 -1.52245e+04 -1.25427e+05 3.16282e+04 -9.37991e+04 Temperature Pressure (bar) Constr. rmsd 3.02539e+02 -8.57173e+00 1.96427e-04 DD step 19000499 load imb.: force 25.5% Step Time Lambda 19000500 380010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98684e+03 1.21460e+04 2.26009e+01 6.19168e+01 -9.16414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45993e+04 -1.51712e+04 -1.26195e+05 3.15373e+04 -9.46573e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 7.67080e-01 2.00624e-04 DD step 19000999 load imb.: force 18.1% Step Time Lambda 19001000 380020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99741e+03 1.23743e+04 1.72811e+01 5.56426e+01 -9.10626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56534e+04 -1.53697e+04 -1.26641e+05 3.14002e+04 -9.52409e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 -9.73904e+00 2.00840e-04 DD step 19001499 load imb.: force 20.9% Step Time Lambda 19001500 380030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97619e+03 1.21255e+04 4.03067e+01 7.21363e+01 -9.10649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44641e+04 -1.52168e+04 -1.25532e+05 3.13429e+04 -9.41888e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -1.64141e+01 1.98864e-04 DD step 19001999 load imb.: force 20.1% Step Time Lambda 19002000 380040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09986e+03 1.23791e+04 3.78709e+01 8.01147e+01 -9.13825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48800e+04 -1.52562e+04 -1.25922e+05 3.13299e+04 -9.45918e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 4.89730e+00 1.89634e-04 DD step 19002499 load imb.: force 17.1% Step Time Lambda 19002500 380050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03405e+03 1.18916e+04 2.80956e+01 5.26143e+01 -9.16512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42857e+04 -1.50839e+04 -1.26014e+05 3.17739e+04 -9.42404e+04 Temperature Pressure (bar) Constr. rmsd 3.03933e+02 4.19432e+01 1.94941e-04 DD step 19002999 load imb.: force 18.4% Step Time Lambda 19003000 380060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25945e+03 1.22557e+04 3.49597e+01 7.22682e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46523e+04 -1.52706e+04 -1.25417e+05 3.13534e+04 -9.40632e+04 Temperature Pressure (bar) Constr. rmsd 2.99911e+02 -2.18548e+01 1.87741e-04 DD step 19003499 load imb.: force 22.4% Step Time Lambda 19003500 380070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13523e+03 1.20339e+04 3.59084e+01 4.73452e+01 -9.09868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43667e+04 -1.52636e+04 -1.25365e+05 3.14556e+04 -9.39090e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 -1.56462e+02 2.04617e-04 DD step 19003999 load imb.: force 18.1% Step Time Lambda 19004000 380080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05704e+03 1.24096e+04 5.69902e+01 4.56328e+01 -9.10298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56655e+04 -1.55172e+04 -1.26643e+05 3.11338e+04 -9.55095e+04 Temperature Pressure (bar) Constr. rmsd 2.97810e+02 -1.29078e+00 2.07472e-04 DD step 19004499 load imb.: force 20.5% Step Time Lambda 19004500 380090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20703e+03 1.23059e+04 1.99018e+01 4.62530e+01 -9.12883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49780e+04 -1.53558e+04 -1.26043e+05 3.09662e+04 -9.50768e+04 Temperature Pressure (bar) Constr. rmsd 2.96207e+02 4.51309e+01 1.90734e-04 DD step 19004999 load imb.: force 20.2% Step Time Lambda 19005000 380100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04110e+03 1.22583e+04 3.00919e+01 7.00865e+01 -9.07045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47843e+04 -1.52889e+04 -1.25378e+05 3.20089e+04 -9.33691e+04 Temperature Pressure (bar) Constr. rmsd 3.06180e+02 6.22355e+01 2.05455e-04 DD step 19005499 load imb.: force 20.3% Step Time Lambda 19005500 380110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07179e+03 1.22488e+04 2.48715e+01 3.82709e+01 -9.07443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48578e+04 -1.52588e+04 -1.25477e+05 3.19837e+04 -9.34934e+04 Temperature Pressure (bar) Constr. rmsd 3.05940e+02 2.85989e+01 1.89198e-04 DD step 19005999 load imb.: force 17.4% Step Time Lambda 19006000 380120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16621e+03 1.24422e+04 3.01840e+01 5.13075e+01 -9.09436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49043e+04 -1.53962e+04 -1.25554e+05 3.16193e+04 -9.39348e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 1.36171e+01 2.02266e-04 DD step 19006499 load imb.: force 18.8% Step Time Lambda 19006500 380130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05200e+03 1.21620e+04 1.54266e+01 7.15560e+01 -9.11951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39667e+04 -1.50427e+04 -1.24904e+05 3.13595e+04 -9.35441e+04 Temperature Pressure (bar) Constr. rmsd 2.99969e+02 5.33307e+01 1.97942e-04 DD step 19006999 load imb.: force 22.2% Step Time Lambda 19007000 380140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03887e+03 1.22796e+04 3.09266e+01 6.22828e+01 -9.08697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50490e+04 -1.52810e+04 -1.25788e+05 3.16354e+04 -9.41527e+04 Temperature Pressure (bar) Constr. rmsd 3.02608e+02 -1.03901e+01 1.90937e-04 DD step 19007499 load imb.: force 19.8% Step Time Lambda 19007500 380150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85213e+03 1.22638e+04 3.14397e+01 7.08502e+01 -9.20723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45480e+04 -1.51717e+04 -1.26574e+05 3.15610e+04 -9.50127e+04 Temperature Pressure (bar) Constr. rmsd 3.01897e+02 2.04462e+01 2.04078e-04 DD step 19007999 load imb.: force 20.0% Step Time Lambda 19008000 380160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15914e+03 1.22121e+04 2.92832e+01 6.73330e+01 -9.07409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53901e+04 -1.52761e+04 -1.25939e+05 3.16064e+04 -9.43327e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 2.91812e+01 1.91112e-04 DD step 19008499 load imb.: force 19.4% Step Time Lambda 19008500 380170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15288e+03 1.19275e+04 3.05696e+01 6.85925e+01 -9.12057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42372e+04 -1.50956e+04 -1.25359e+05 3.16576e+04 -9.37013e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 7.35482e+01 1.87902e-04 DD step 19008999 load imb.: force 21.0% Step Time Lambda 19009000 380180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97558e+03 1.21375e+04 1.65838e+01 9.18983e+01 -9.04814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47206e+04 -1.50868e+04 -1.25067e+05 3.14998e+04 -9.35674e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 8.59082e+01 1.82831e-04 DD step 19009499 load imb.: force 19.2% Step Time Lambda 19009500 380190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99485e+03 1.25201e+04 2.45015e+01 4.59830e+01 -9.04434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56628e+04 -1.52929e+04 -1.25814e+05 3.15802e+04 -9.42335e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 6.36657e+00 1.99154e-04 DD step 19009999 load imb.: force 19.6% Step Time Lambda 19010000 380200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96965e+03 1.22702e+04 2.73447e+01 6.25712e+01 -9.12910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47638e+04 -1.52654e+04 -1.25991e+05 3.11053e+04 -9.48852e+04 Temperature Pressure (bar) Constr. rmsd 2.97538e+02 -2.02565e+00 1.90754e-04 DD step 19010499 load imb.: force 20.1% Step Time Lambda 19010500 380210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05899e+03 1.23084e+04 3.68517e+01 4.46599e+01 -9.15217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41649e+04 -1.52176e+04 -1.25455e+05 3.15786e+04 -9.38768e+04 Temperature Pressure (bar) Constr. rmsd 3.02064e+02 4.07230e+01 1.99498e-04 DD step 19010999 load imb.: force 18.3% Step Time Lambda 19011000 380220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97551e+03 1.22548e+04 2.07178e+01 7.07611e+01 -9.13320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46319e+04 -1.51521e+04 -1.25794e+05 3.15776e+04 -9.42166e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 6.41518e+01 1.99966e-04 DD step 19011499 load imb.: force 18.4% Step Time Lambda 19011500 380230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87592e+03 1.23490e+04 2.82167e+01 5.56455e+01 -9.11607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50871e+04 -1.51058e+04 -1.26045e+05 3.19036e+04 -9.41411e+04 Temperature Pressure (bar) Constr. rmsd 3.05174e+02 2.19619e+01 2.11834e-04 DD step 19011999 load imb.: force 18.5% Step Time Lambda 19012000 380240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02113e+03 1.22218e+04 3.50398e+01 5.45549e+01 -9.13619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47974e+04 -1.52430e+04 -1.26070e+05 3.10389e+04 -9.50308e+04 Temperature Pressure (bar) Constr. rmsd 2.96902e+02 6.33669e+01 1.83530e-04 DD step 19012499 load imb.: force 20.8% Step Time Lambda 19012500 380250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95471e+03 1.21214e+04 2.44397e+01 7.09998e+01 -9.15250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47651e+04 -1.51218e+04 -1.26240e+05 3.11594e+04 -9.50809e+04 Temperature Pressure (bar) Constr. rmsd 2.98055e+02 3.26671e+01 1.99763e-04 DD step 19012999 load imb.: force 19.3% Step Time Lambda 19013000 380260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99535e+03 1.22499e+04 3.01302e+01 8.08097e+01 -9.10242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46543e+04 -1.52002e+04 -1.25523e+05 3.16154e+04 -9.39071e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 1.47625e+01 2.02349e-04 DD step 19013499 load imb.: force 17.9% Step Time Lambda 19013500 380270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16984e+03 1.22877e+04 3.59405e+01 5.77672e+01 -9.07085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45952e+04 -1.52665e+04 -1.25019e+05 3.14165e+04 -9.36024e+04 Temperature Pressure (bar) Constr. rmsd 3.00514e+02 -5.94525e+01 2.01226e-04 DD step 19013999 load imb.: force 18.2% Step Time Lambda 19014000 380280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02137e+03 1.23185e+04 2.82219e+01 7.25675e+01 -9.10958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50362e+04 -1.52498e+04 -1.25941e+05 3.13425e+04 -9.45986e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 7.14124e+01 1.90166e-04 DD step 19014499 load imb.: force 18.1% Step Time Lambda 19014500 380290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11400e+03 1.22018e+04 3.72848e+01 5.24280e+01 -9.09854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46416e+04 -1.52268e+04 -1.25448e+05 3.16622e+04 -9.37861e+04 Temperature Pressure (bar) Constr. rmsd 3.02864e+02 2.40647e+01 1.90678e-04 DD step 19014999 load imb.: force 19.6% Step Time Lambda 19015000 380300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88962e+03 1.21678e+04 2.63766e+01 6.42001e+01 -9.11441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53162e+04 -1.51796e+04 -1.26492e+05 3.10598e+04 -9.54322e+04 Temperature Pressure (bar) Constr. rmsd 2.97102e+02 -1.50838e+01 1.93329e-04 DD step 19015499 load imb.: force 20.7% Step Time Lambda 19015500 380310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90325e+03 1.22685e+04 4.04310e+01 8.81783e+01 -9.08774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47881e+04 -1.52972e+04 -1.25662e+05 3.13175e+04 -9.43449e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 3.95336e+01 1.96729e-04 DD step 19015999 load imb.: force 21.8% Step Time Lambda 19016000 380320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05415e+03 1.21692e+04 2.66068e+01 7.89637e+01 -9.06649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45658e+04 -1.51733e+04 -1.25075e+05 3.12829e+04 -9.37923e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 -8.27314e+01 1.96733e-04 DD step 19016499 load imb.: force 20.0% Step Time Lambda 19016500 380330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02969e+03 1.21147e+04 1.60220e+01 4.85259e+01 -9.05238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48300e+04 -1.51367e+04 -1.25282e+05 3.12472e+04 -9.40345e+04 Temperature Pressure (bar) Constr. rmsd 2.98894e+02 5.40680e+01 1.94635e-04 DD step 19016999 load imb.: force 18.2% Step Time Lambda 19017000 380340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29924e+03 1.23005e+04 3.32567e+01 5.50506e+01 -9.09578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48188e+04 -1.52370e+04 -1.25326e+05 3.13355e+04 -9.39901e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 1.01870e+00 1.98504e-04 DD step 19017499 load imb.: force 20.3% Step Time Lambda 19017500 380350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27866e+03 1.21788e+04 3.38215e+01 5.08805e+01 -9.07234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50328e+04 -1.53962e+04 -1.25610e+05 3.10188e+04 -9.45913e+04 Temperature Pressure (bar) Constr. rmsd 2.96710e+02 2.35082e+00 1.93647e-04 DD step 19017999 load imb.: force 19.1% Step Time Lambda 19018000 380360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15149e+03 1.23166e+04 3.38329e+01 7.36363e+01 -9.14998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48860e+04 -1.52281e+04 -1.26038e+05 3.11806e+04 -9.48578e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 5.03185e+01 1.94665e-04 DD step 19018499 load imb.: force 17.3% Step Time Lambda 19018500 380370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90657e+03 1.21968e+04 3.17855e+01 6.94159e+01 -9.10804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46703e+04 -1.52225e+04 -1.25769e+05 3.14420e+04 -9.43267e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 6.98118e+01 1.91035e-04 DD step 19018999 load imb.: force 19.1% Step Time Lambda 19019000 380380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98817e+03 1.24060e+04 3.32392e+01 6.87727e+01 -9.12015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54246e+04 -1.53916e+04 -1.26522e+05 3.11554e+04 -9.53661e+04 Temperature Pressure (bar) Constr. rmsd 2.98016e+02 -5.78531e+01 1.94782e-04 DD step 19019499 load imb.: force 19.6% Step Time Lambda 19019500 380390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87338e+03 1.22264e+04 3.62300e+01 6.53420e+01 -9.08568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50831e+04 -1.51343e+04 -1.25873e+05 3.06382e+04 -9.52346e+04 Temperature Pressure (bar) Constr. rmsd 2.93070e+02 4.76093e+01 1.96335e-04 DD step 19019999 load imb.: force 21.3% Step Time Lambda 19020000 380400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01594e+03 1.20811e+04 2.48845e+01 6.22160e+01 -9.11946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43375e+04 -1.51177e+04 -1.25466e+05 3.16599e+04 -9.38058e+04 Temperature Pressure (bar) Constr. rmsd 3.02843e+02 -8.20104e+01 2.01045e-04 DD step 19020499 load imb.: force 18.2% Step Time Lambda 19020500 380410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17804e+03 1.22541e+04 2.67894e+01 5.96901e+01 -9.14805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45630e+04 -1.53256e+04 -1.25850e+05 3.15921e+04 -9.42583e+04 Temperature Pressure (bar) Constr. rmsd 3.02194e+02 7.50725e+00 1.91284e-04 DD step 19020999 load imb.: force 17.6% Step Time Lambda 19021000 380420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19411e+03 1.22551e+04 2.68318e+01 4.80705e+01 -9.15217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45464e+04 -1.53489e+04 -1.25893e+05 3.13354e+04 -9.45575e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 1.56127e+01 1.95929e-04 DD step 19021499 load imb.: force 19.5% Step Time Lambda 19021500 380430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06842e+03 1.22457e+04 2.12902e+01 6.28720e+01 -9.10881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48855e+04 -1.52915e+04 -1.25867e+05 3.18523e+04 -9.40145e+04 Temperature Pressure (bar) Constr. rmsd 3.04683e+02 -1.58502e+01 2.01600e-04 DD step 19021999 load imb.: force 16.5% Step Time Lambda 19022000 380440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25294e+03 1.22043e+04 3.35197e+01 5.61398e+01 -9.12279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45410e+04 -1.53039e+04 -1.25526e+05 3.13523e+04 -9.41736e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 2.15988e+01 1.93367e-04 DD step 19022499 load imb.: force 17.7% Step Time Lambda 19022500 380450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20566e+03 1.22504e+04 2.73443e+01 5.68124e+01 -9.10562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45996e+04 -1.53075e+04 -1.25423e+05 3.09657e+04 -9.44575e+04 Temperature Pressure (bar) Constr. rmsd 2.96202e+02 -2.18095e+01 1.88162e-04 DD step 19022999 load imb.: force 17.0% Step Time Lambda 19023000 380460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10806e+03 1.22000e+04 3.46001e+01 6.00648e+01 -9.09071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48639e+04 -1.53161e+04 -1.25684e+05 3.09672e+04 -9.47171e+04 Temperature Pressure (bar) Constr. rmsd 2.96217e+02 9.35226e+00 2.02280e-04 DD step 19023499 load imb.: force 17.4% Step Time Lambda 19023500 380470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10280e+03 1.23252e+04 2.26167e+01 6.64943e+01 -9.17230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40793e+04 -1.53279e+04 -1.25613e+05 3.15935e+04 -9.40196e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 -1.82372e+01 2.04496e-04 DD step 19023999 load imb.: force 20.1% Step Time Lambda 19024000 380480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27123e+03 1.21154e+04 3.42725e+01 5.20607e+01 -9.08559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49289e+04 -1.52969e+04 -1.25609e+05 3.12087e+04 -9.44002e+04 Temperature Pressure (bar) Constr. rmsd 2.98526e+02 4.24204e+01 1.91001e-04 DD step 19024499 load imb.: force 18.2% Step Time Lambda 19024500 380490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08616e+03 1.22391e+04 3.47886e+01 7.74979e+01 -9.12683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49599e+04 -1.52446e+04 -1.26035e+05 3.07631e+04 -9.52721e+04 Temperature Pressure (bar) Constr. rmsd 2.94264e+02 -1.25623e+02 1.89704e-04 DD step 19024999 load imb.: force 26.0% Step Time Lambda 19025000 380500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22646e+03 1.20714e+04 2.67923e+01 7.11325e+01 -9.10406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46130e+04 -1.53119e+04 -1.25570e+05 3.13630e+04 -9.42067e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 1.02251e+02 2.02583e-04 DD step 19025499 load imb.: force 17.8% Step Time Lambda 19025500 380510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94175e+03 1.22534e+04 2.29240e+01 5.75907e+01 -9.11826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46454e+04 -1.51798e+04 -1.25732e+05 3.10336e+04 -9.46986e+04 Temperature Pressure (bar) Constr. rmsd 2.96852e+02 3.32998e+01 1.90537e-04 DD step 19025999 load imb.: force 19.3% Step Time Lambda 19026000 380520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91123e+03 1.24161e+04 2.24420e+01 5.76346e+01 -9.07718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51878e+04 -1.53178e+04 -1.25870e+05 3.15484e+04 -9.43215e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 -4.62705e+01 1.90685e-04 DD step 19026499 load imb.: force 18.4% Step Time Lambda 19026500 380530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06831e+03 1.23836e+04 3.38148e+01 1.01219e+02 -9.08089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53564e+04 -1.53839e+04 -1.25962e+05 3.18819e+04 -9.40802e+04 Temperature Pressure (bar) Constr. rmsd 3.04966e+02 2.84124e+00 1.87586e-04 DD step 19026999 load imb.: force 17.6% Step Time Lambda 19027000 380540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05124e+03 1.24300e+04 2.96792e+01 6.04742e+01 -9.12835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50091e+04 -1.52896e+04 -1.26011e+05 3.14566e+04 -9.45542e+04 Temperature Pressure (bar) Constr. rmsd 3.00898e+02 -5.06005e+01 1.93224e-04 DD step 19027499 load imb.: force 18.0% Step Time Lambda 19027500 380550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89208e+03 1.20466e+04 2.87637e+01 5.11969e+01 -9.11169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45110e+04 -1.50518e+04 -1.25661e+05 3.15460e+04 -9.41150e+04 Temperature Pressure (bar) Constr. rmsd 3.01753e+02 -9.83010e+00 2.03252e-04 DD step 19027999 load imb.: force 22.7% Step Time Lambda 19028000 380560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08354e+03 1.21344e+04 3.10758e+01 6.65750e+01 -9.14771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45224e+04 -1.51339e+04 -1.25818e+05 3.12171e+04 -9.46007e+04 Temperature Pressure (bar) Constr. rmsd 2.98606e+02 1.19207e+02 2.12981e-04 DD step 19028499 load imb.: force 18.8% Step Time Lambda 19028500 380570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97481e+03 1.23164e+04 3.58302e+01 4.54127e+01 -9.15492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48036e+04 -1.52841e+04 -1.26264e+05 3.14584e+04 -9.48061e+04 Temperature Pressure (bar) Constr. rmsd 3.00915e+02 -9.47078e+00 1.98002e-04 DD step 19028999 load imb.: force 17.1% Step Time Lambda 19029000 380580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90981e+03 1.20679e+04 3.82657e+01 5.71575e+01 -9.13674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43299e+04 -1.52012e+04 -1.25825e+05 3.15883e+04 -9.42370e+04 Temperature Pressure (bar) Constr. rmsd 3.02158e+02 -5.01700e+01 2.01946e-04 DD step 19029499 load imb.: force 17.7% Step Time Lambda 19029500 380590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09401e+03 1.22763e+04 2.98239e+01 6.94256e+01 -9.14087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46468e+04 -1.53122e+04 -1.25898e+05 3.11894e+04 -9.47087e+04 Temperature Pressure (bar) Constr. rmsd 2.98342e+02 -2.29476e+01 1.89105e-04 DD step 19029999 load imb.: force 20.1% Step Time Lambda 19030000 380600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11797e+03 1.26373e+04 3.12197e+01 4.28943e+01 -9.12885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49464e+04 -1.55243e+04 -1.25930e+05 3.16152e+04 -9.43145e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 -6.38108e+00 1.97671e-04 DD step 19030499 load imb.: force 17.9% Step Time Lambda 19030500 380610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05721e+03 1.23564e+04 2.96688e+01 8.58634e+01 -9.13426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43704e+04 -1.53569e+04 -1.25541e+05 3.13176e+04 -9.42230e+04 Temperature Pressure (bar) Constr. rmsd 2.99568e+02 3.42806e+01 2.00124e-04 DD step 19030999 load imb.: force 19.7% Step Time Lambda 19031000 380620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84897e+03 1.22111e+04 2.92936e+01 7.24467e+01 -9.05264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46236e+04 -1.50101e+04 -1.24998e+05 3.12382e+04 -9.37600e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 3.36624e+01 1.89951e-04 DD step 19031499 load imb.: force 19.0% Step Time Lambda 19031500 380630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31815e+03 1.21353e+04 4.04633e+01 5.20768e+01 -9.11950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48183e+04 -1.52825e+04 -1.25750e+05 3.08748e+04 -9.48750e+04 Temperature Pressure (bar) Constr. rmsd 2.95333e+02 8.14502e+01 1.87279e-04 DD step 19031999 load imb.: force 19.5% Step Time Lambda 19032000 380640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07167e+03 1.23009e+04 4.49875e+01 4.53836e+01 -9.07530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46753e+04 -1.53259e+04 -1.25291e+05 3.11473e+04 -9.41441e+04 Temperature Pressure (bar) Constr. rmsd 2.97939e+02 -2.20858e+01 1.98714e-04 DD step 19032499 load imb.: force 19.3% Step Time Lambda 19032500 380650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10834e+03 1.20047e+04 3.17143e+01 8.83274e+01 -9.09090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47962e+04 -1.52089e+04 -1.25681e+05 3.15908e+04 -9.40903e+04 Temperature Pressure (bar) Constr. rmsd 3.02181e+02 1.08949e+02 1.96519e-04 DD step 19032999 load imb.: force 21.8% Step Time Lambda 19033000 380660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32168e+03 1.21764e+04 2.96326e+01 6.65271e+01 -9.12439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50610e+04 -1.53202e+04 -1.26031e+05 3.17782e+04 -9.42526e+04 Temperature Pressure (bar) Constr. rmsd 3.03974e+02 1.27419e+01 1.84971e-04 DD step 19033499 load imb.: force 22.1% Step Time Lambda 19033500 380670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25478e+03 1.23165e+04 3.01545e+01 6.30784e+01 -9.12040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45770e+04 -1.53616e+04 -1.25478e+05 3.13362e+04 -9.41419e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 -5.94737e+01 2.04362e-04 DD step 19033999 load imb.: force 17.2% Step Time Lambda 19034000 380680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89644e+03 1.23132e+04 3.11958e+01 6.80843e+01 -9.13441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47369e+04 -1.52330e+04 -1.26005e+05 3.14221e+04 -9.45831e+04 Temperature Pressure (bar) Constr. rmsd 3.00568e+02 -6.51121e+01 1.99720e-04 DD step 19034499 load imb.: force 20.1% Step Time Lambda 19034500 380690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17325e+03 1.23156e+04 3.74817e+01 3.81499e+01 -9.12894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51140e+04 -1.52985e+04 -1.26137e+05 3.15354e+04 -9.46020e+04 Temperature Pressure (bar) Constr. rmsd 3.01652e+02 -1.95512e+01 2.04792e-04 DD step 19034999 load imb.: force 21.5% Step Time Lambda 19035000 380700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09802e+03 1.22442e+04 3.29571e+01 6.13743e+01 -9.13044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48020e+04 -1.52946e+04 -1.25964e+05 3.17472e+04 -9.42173e+04 Temperature Pressure (bar) Constr. rmsd 3.03678e+02 4.59675e+01 2.05103e-04 DD step 19035499 load imb.: force 20.4% Step Time Lambda 19035500 380710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10399e+03 1.20378e+04 4.91178e+01 7.05968e+01 -9.07388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45465e+04 -1.50739e+04 -1.25098e+05 3.11953e+04 -9.39023e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 -5.35871e+01 1.88594e-04 DD step 19035999 load imb.: force 19.4% Step Time Lambda 19036000 380720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10186e+03 1.23718e+04 3.20365e+01 5.92152e+01 -9.11169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51532e+04 -1.52818e+04 -1.25987e+05 3.17281e+04 -9.42589e+04 Temperature Pressure (bar) Constr. rmsd 3.03494e+02 -4.58804e+01 1.98948e-04 DD step 19036499 load imb.: force 20.3% Step Time Lambda 19036500 380730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17402e+03 1.23303e+04 3.56338e+01 6.54586e+01 -9.12037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47202e+04 -1.53686e+04 -1.25687e+05 3.18779e+04 -9.38092e+04 Temperature Pressure (bar) Constr. rmsd 3.04928e+02 -1.13094e+01 2.00169e-04 DD step 19036999 load imb.: force 21.4% Step Time Lambda 19037000 380740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00843e+03 1.23229e+04 4.26027e+01 5.04639e+01 -9.07499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52883e+04 -1.53585e+04 -1.25972e+05 3.15299e+04 -9.44426e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 8.12019e+01 2.04959e-04 DD step 19037499 load imb.: force 19.3% Step Time Lambda 19037500 380750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14417e+03 1.23145e+04 2.52601e+01 5.31882e+01 -9.06560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52211e+04 -1.54565e+04 -1.25796e+05 3.14134e+04 -9.43831e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 -2.77465e+01 2.01722e-04 DD step 19037999 load imb.: force 18.4% Step Time Lambda 19038000 380760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05305e+03 1.23860e+04 4.23889e+01 5.47650e+01 -9.10801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54504e+04 -1.53160e+04 -1.26310e+05 3.12180e+04 -9.50923e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 -1.48313e+01 1.88030e-04 DD step 19038499 load imb.: force 18.8% Step Time Lambda 19038500 380770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13949e+03 1.24585e+04 3.36197e+01 7.64751e+01 -9.12902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53031e+04 -1.53631e+04 -1.26248e+05 3.08663e+04 -9.53820e+04 Temperature Pressure (bar) Constr. rmsd 2.95251e+02 -4.44954e+01 1.89426e-04 DD step 19038999 load imb.: force 19.3% Step Time Lambda 19039000 380780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15255e+03 1.24628e+04 3.00134e+01 4.93634e+01 -9.12320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47747e+04 -1.52693e+04 -1.25581e+05 3.14997e+04 -9.40815e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 8.98794e+01 1.99592e-04 DD step 19039499 load imb.: force 18.0% Step Time Lambda 19039500 380790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24723e+03 1.20966e+04 6.14966e+01 5.87365e+01 -9.15032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47370e+04 -1.52964e+04 -1.26073e+05 3.11593e+04 -9.49133e+04 Temperature Pressure (bar) Constr. rmsd 2.98053e+02 -8.17121e+00 1.96723e-04 DD step 19039999 load imb.: force 18.9% Step Time Lambda 19040000 380800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14204e+03 1.21471e+04 2.94646e+01 4.48267e+01 -9.11118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49372e+04 -1.51446e+04 -1.25830e+05 3.15741e+04 -9.42561e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 9.28207e+01 1.91413e-04 DD step 19040499 load imb.: force 19.0% Step Time Lambda 19040500 380810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22846e+03 1.24119e+04 3.14517e+01 4.90611e+01 -9.12994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50654e+04 -1.54017e+04 -1.26046e+05 3.16697e+04 -9.43759e+04 Temperature Pressure (bar) Constr. rmsd 3.02936e+02 6.00248e+01 1.93086e-04 DD step 19040999 load imb.: force 16.3% Step Time Lambda 19041000 380820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95295e+03 1.22867e+04 2.45320e+01 6.30799e+01 -9.08802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52873e+04 -1.52197e+04 -1.26060e+05 3.14168e+04 -9.46431e+04 Temperature Pressure (bar) Constr. rmsd 3.00517e+02 7.66479e+01 1.94664e-04 DD step 19041499 load imb.: force 19.5% Step Time Lambda 19041500 380830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06802e+03 1.22024e+04 2.69706e+01 5.09498e+01 -9.12516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43633e+04 -1.52530e+04 -1.25520e+05 3.11074e+04 -9.44122e+04 Temperature Pressure (bar) Constr. rmsd 2.97558e+02 -2.04519e+01 1.98792e-04 DD step 19041999 load imb.: force 19.2% Step Time Lambda 19042000 380840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30530e+03 1.23313e+04 4.50856e+01 3.48911e+01 -9.09286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51841e+04 -1.55006e+04 -1.25897e+05 3.12460e+04 -9.46507e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 -8.11131e+01 1.91871e-04 DD step 19042499 load imb.: force 18.1% Step Time Lambda 19042500 380850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02511e+03 1.22091e+04 2.45054e+01 4.66625e+01 -9.09969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48816e+04 -1.53568e+04 -1.25930e+05 3.14360e+04 -9.44939e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 1.22420e+01 1.99249e-04 DD step 19042999 load imb.: force 22.1% Step Time Lambda 19043000 380860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26341e+03 1.23020e+04 4.47087e+01 6.74451e+01 -9.07122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50295e+04 -1.53813e+04 -1.25446e+05 3.12393e+04 -9.42062e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 1.76972e+00 1.91968e-04 DD step 19043499 load imb.: force 20.9% Step Time Lambda 19043500 380870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23581e+03 1.22567e+04 3.51875e+01 8.72118e+01 -9.10348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49518e+04 -1.54585e+04 -1.25830e+05 3.13726e+04 -9.44575e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 -5.72234e+01 1.92619e-04 DD step 19043999 load imb.: force 17.6% Step Time Lambda 19044000 380880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13945e+03 1.23092e+04 2.49979e+01 6.97768e+01 -9.16381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44720e+04 -1.52282e+04 -1.25795e+05 3.11398e+04 -9.46551e+04 Temperature Pressure (bar) Constr. rmsd 2.97867e+02 6.72139e+01 2.03299e-04 DD step 19044499 load imb.: force 19.3% Step Time Lambda 19044500 380890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85323e+03 1.21343e+04 3.44414e+01 6.50551e+01 -9.19699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41776e+04 -1.51957e+04 -1.26256e+05 3.14740e+04 -9.47821e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 -1.49234e+02 1.90254e-04 DD step 19044999 load imb.: force 19.5% Step Time Lambda 19045000 380900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15523e+03 1.24684e+04 4.33701e+01 4.80004e+01 -9.10844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57244e+04 -1.54805e+04 -1.26574e+05 3.09647e+04 -9.56096e+04 Temperature Pressure (bar) Constr. rmsd 2.96192e+02 2.03360e+01 1.91752e-04 DD step 19045499 load imb.: force 21.0% Step Time Lambda 19045500 380910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98775e+03 1.22846e+04 3.56777e+01 5.69468e+01 -9.13570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48870e+04 -1.53377e+04 -1.26217e+05 3.09441e+04 -9.52725e+04 Temperature Pressure (bar) Constr. rmsd 2.95996e+02 -1.16379e+02 1.97030e-04 DD step 19045999 load imb.: force 17.3% Step Time Lambda 19046000 380920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10780e+03 1.24140e+04 5.10125e+01 6.57155e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47829e+04 -1.52520e+04 -1.25615e+05 3.12647e+04 -9.43503e+04 Temperature Pressure (bar) Constr. rmsd 2.99063e+02 -7.94073e+01 1.96895e-04 DD step 19046499 load imb.: force 20.7% Step Time Lambda 19046500 380930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20649e+03 1.23765e+04 3.71270e+01 6.30465e+01 -9.12753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46980e+04 -1.54791e+04 -1.25769e+05 3.14148e+04 -9.43543e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 1.34334e+01 1.97570e-04 DD step 19046999 load imb.: force 19.6% Step Time Lambda 19047000 380940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07832e+03 1.23282e+04 4.25107e+01 5.75436e+01 -9.10655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45372e+04 -1.51582e+04 -1.25254e+05 3.12645e+04 -9.39900e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 6.23706e+01 1.96878e-04 DD step 19047499 load imb.: force 21.3% Step Time Lambda 19047500 380950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11546e+03 1.22580e+04 3.03095e+01 7.05375e+01 -9.10449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44647e+04 -1.52954e+04 -1.25331e+05 3.17995e+04 -9.35312e+04 Temperature Pressure (bar) Constr. rmsd 3.04178e+02 5.12314e+00 1.93866e-04 DD step 19047999 load imb.: force 17.9% Step Time Lambda 19048000 380960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04445e+03 1.19461e+04 3.78865e+01 5.47827e+01 -9.13388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46883e+04 -1.50644e+04 -1.26008e+05 3.13003e+04 -9.47080e+04 Temperature Pressure (bar) Constr. rmsd 2.99403e+02 6.29145e+01 1.93794e-04 DD step 19048499 load imb.: force 17.0% Step Time Lambda 19048500 380970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22487e+03 1.22601e+04 3.37517e+01 7.14165e+01 -9.13733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43406e+04 -1.54072e+04 -1.25531e+05 3.13164e+04 -9.42145e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 -2.91063e+01 1.99316e-04 DD step 19048999 load imb.: force 19.1% Step Time Lambda 19049000 380980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18011e+03 1.24015e+04 5.12284e+01 5.07895e+01 -9.13531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51429e+04 -1.53960e+04 -1.26208e+05 3.16670e+04 -9.45415e+04 Temperature Pressure (bar) Constr. rmsd 3.02910e+02 -2.67923e+01 1.91957e-04 DD step 19049499 load imb.: force 18.5% Step Time Lambda 19049500 380990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10729e+03 1.20464e+04 3.32589e+01 9.91953e+01 -9.17346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41262e+04 -1.51460e+04 -1.25721e+05 3.15026e+04 -9.42181e+04 Temperature Pressure (bar) Constr. rmsd 3.01338e+02 6.76720e+01 2.09774e-04 DD step 19049999 load imb.: force 22.5% Step Time Lambda 19050000 381000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05347e+03 1.22584e+04 3.69802e+01 6.02338e+01 -9.07693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55012e+04 -1.52849e+04 -1.26146e+05 3.15291e+04 -9.46172e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 6.28833e+01 1.95075e-04 DD step 19050499 load imb.: force 18.4% Step Time Lambda 19050500 381010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10223e+03 1.23132e+04 5.63071e+01 6.11941e+01 -9.10717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43228e+04 -1.52838e+04 -1.25145e+05 3.14434e+04 -9.37019e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 -8.98307e+01 1.87398e-04 DD step 19050999 load imb.: force 20.2% Step Time Lambda 19051000 381020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04668e+03 1.22454e+04 4.30948e+01 8.36681e+01 -9.15135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45615e+04 -1.53678e+04 -1.26024e+05 3.12915e+04 -9.47325e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 2.35888e+01 2.10910e-04 DD step 19051499 load imb.: force 17.5% Step Time Lambda 19051500 381030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97563e+03 1.20739e+04 3.93064e+01 5.26246e+01 -9.09820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43603e+04 -1.52860e+04 -1.25487e+05 3.11999e+04 -9.42870e+04 Temperature Pressure (bar) Constr. rmsd 2.98442e+02 -2.44055e+01 1.99726e-04 DD step 19051999 load imb.: force 18.5% Step Time Lambda 19052000 381040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06413e+03 1.22724e+04 4.14912e+01 6.45513e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43223e+04 -1.52730e+04 -1.25211e+05 3.11425e+04 -9.40682e+04 Temperature Pressure (bar) Constr. rmsd 2.97893e+02 5.93714e+01 2.01215e-04 DD step 19052499 load imb.: force 24.3% Step Time Lambda 19052500 381050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06992e+03 1.21188e+04 2.61681e+01 7.11412e+01 -9.10877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41467e+04 -1.51447e+04 -1.25093e+05 3.07861e+04 -9.43069e+04 Temperature Pressure (bar) Constr. rmsd 2.94484e+02 7.10261e-01 1.88745e-04 DD step 19052999 load imb.: force 19.1% Step Time Lambda 19053000 381060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07234e+03 1.24563e+04 5.17138e+01 5.62194e+01 -9.05501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51936e+04 -1.54149e+04 -1.25522e+05 3.11250e+04 -9.43970e+04 Temperature Pressure (bar) Constr. rmsd 2.97726e+02 1.14235e+02 1.94063e-04 DD step 19053499 load imb.: force 21.6% Step Time Lambda 19053500 381070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07526e+03 1.21941e+04 4.49493e+01 4.42796e+01 -9.12520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48571e+04 -1.51199e+04 -1.25870e+05 3.14537e+04 -9.44167e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 -8.35429e-01 2.00894e-04 DD step 19053999 load imb.: force 21.7% Step Time Lambda 19054000 381080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19724e+03 1.21115e+04 3.15488e+01 6.87085e+01 -9.14316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42067e+04 -1.52120e+04 -1.25441e+05 3.12078e+04 -9.42335e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 -6.89590e+01 1.94747e-04 DD step 19054499 load imb.: force 18.6% Step Time Lambda 19054500 381090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01828e+03 1.21633e+04 2.50531e+01 6.13878e+01 -9.09399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45207e+04 -1.53105e+04 -1.25503e+05 3.19695e+04 -9.35335e+04 Temperature Pressure (bar) Constr. rmsd 3.05804e+02 3.34047e+01 1.96808e-04 DD step 19054999 load imb.: force 16.6% Step Time Lambda 19055000 381100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03527e+03 1.20686e+04 4.10141e+01 4.77869e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46008e+04 -1.51065e+04 -1.25490e+05 3.10005e+04 -9.44890e+04 Temperature Pressure (bar) Constr. rmsd 2.96535e+02 -7.25422e-02 1.84483e-04 DD step 19055499 load imb.: force 23.0% Step Time Lambda 19055500 381110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20341e+03 1.23221e+04 2.52655e+01 7.33596e+01 -9.13411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51682e+04 -1.52927e+04 -1.26178e+05 3.13824e+04 -9.47955e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 3.52602e+00 1.97311e-04 DD step 19055999 load imb.: force 17.3% Step Time Lambda 19056000 381120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25151e+03 1.23295e+04 4.00699e+01 6.01871e+01 -9.13759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52334e+04 -1.54511e+04 -1.26379e+05 3.13042e+04 -9.50749e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 -6.77398e+01 1.92328e-04 DD step 19056499 load imb.: force 16.2% Step Time Lambda 19056500 381130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20191e+03 1.20911e+04 3.02262e+01 6.27551e+01 -9.10218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47473e+04 -1.52022e+04 -1.25585e+05 3.09861e+04 -9.45993e+04 Temperature Pressure (bar) Constr. rmsd 2.96397e+02 4.73342e+01 1.92769e-04 DD step 19056999 load imb.: force 17.1% Step Time Lambda 19057000 381140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02191e+03 1.22444e+04 3.88941e+01 6.71749e+01 -9.13769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50198e+04 -1.52993e+04 -1.26324e+05 3.14631e+04 -9.48605e+04 Temperature Pressure (bar) Constr. rmsd 3.00960e+02 2.00714e+01 1.98595e-04 DD step 19057499 load imb.: force 16.8% Step Time Lambda 19057500 381150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93338e+03 1.21912e+04 2.51834e+01 4.95968e+01 -9.12140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49375e+04 -1.52664e+04 -1.26219e+05 3.10493e+04 -9.51692e+04 Temperature Pressure (bar) Constr. rmsd 2.97002e+02 8.25774e+01 1.96083e-04 DD step 19057999 load imb.: force 19.7% Step Time Lambda 19058000 381160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15106e+03 1.21483e+04 5.38357e+01 4.88723e+01 -9.14203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49281e+04 -1.51987e+04 -1.26145e+05 3.11692e+04 -9.49758e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 -2.98135e+01 2.04145e-04 DD step 19058499 load imb.: force 20.1% Step Time Lambda 19058500 381170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92524e+03 1.23169e+04 2.43032e+01 7.09539e+01 -9.08741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48854e+04 -1.53417e+04 -1.25764e+05 3.18045e+04 -9.39593e+04 Temperature Pressure (bar) Constr. rmsd 3.04226e+02 -7.59629e+01 1.98681e-04 DD step 19058999 load imb.: force 19.8% Step Time Lambda 19059000 381180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98269e+03 1.23052e+04 2.63165e+01 7.70139e+01 -9.06102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45735e+04 -1.52474e+04 -1.25040e+05 3.15197e+04 -9.35202e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 -4.93096e+01 1.93710e-04 DD step 19059499 load imb.: force 22.9% Step Time Lambda 19059500 381190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22584e+03 1.23324e+04 3.01282e+01 7.24551e+01 -9.13634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50271e+04 -1.53976e+04 -1.26127e+05 3.15062e+04 -9.46211e+04 Temperature Pressure (bar) Constr. rmsd 3.01372e+02 2.86695e+00 1.91374e-04 DD step 19059999 load imb.: force 23.4% Step Time Lambda 19060000 381200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10570e+03 1.24478e+04 4.57709e+01 6.01674e+01 -9.09076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46702e+04 -1.52981e+04 -1.25216e+05 3.11629e+04 -9.40536e+04 Temperature Pressure (bar) Constr. rmsd 2.98088e+02 -2.24361e+01 1.91111e-04 DD step 19060499 load imb.: force 20.7% Step Time Lambda 19060500 381210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25188e+03 1.22427e+04 2.79748e+01 6.00565e+01 -9.06385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52381e+04 -1.52897e+04 -1.25584e+05 3.13582e+04 -9.42254e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 1.74495e+01 1.85349e-04 DD step 19060999 load imb.: force 23.6% Step Time Lambda 19061000 381220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05603e+03 1.22569e+04 3.88980e+01 6.57457e+01 -9.16395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47154e+04 -1.51766e+04 -1.26114e+05 3.15977e+04 -9.45162e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 1.43867e+01 2.00999e-04 DD step 19061499 load imb.: force 20.8% Step Time Lambda 19061500 381230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07767e+03 1.23252e+04 2.89829e+01 6.58364e+01 -9.08960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46764e+04 -1.53418e+04 -1.25416e+05 3.12623e+04 -9.41541e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 -3.20185e+01 2.05490e-04 DD step 19061999 load imb.: force 18.3% Step Time Lambda 19062000 381240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98907e+03 1.22862e+04 3.30006e+01 6.72233e+01 -9.08867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45670e+04 -1.53536e+04 -1.25432e+05 3.14114e+04 -9.40205e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 6.53199e+01 1.94503e-04 DD step 19062499 load imb.: force 18.1% Step Time Lambda 19062500 381250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11518e+03 1.23648e+04 3.09596e+01 7.22793e+01 -9.10778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46762e+04 -1.53930e+04 -1.25564e+05 3.06120e+04 -9.49517e+04 Temperature Pressure (bar) Constr. rmsd 2.92819e+02 -2.83257e+01 1.90639e-04 DD step 19062999 load imb.: force 17.7% Step Time Lambda 19063000 381260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09878e+03 1.21911e+04 3.74705e+01 6.94666e+01 -9.14917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43276e+04 -1.52963e+04 -1.25719e+05 3.14412e+04 -9.42775e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 -4.05000e+01 2.18106e-04 DD step 19063499 load imb.: force 20.0% Step Time Lambda 19063500 381270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20344e+03 1.24184e+04 4.06834e+01 7.05610e+01 -9.09240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50924e+04 -1.54342e+04 -1.25717e+05 3.08515e+04 -9.48660e+04 Temperature Pressure (bar) Constr. rmsd 2.95109e+02 5.21140e+00 1.96937e-04 DD step 19063999 load imb.: force 17.8% Step Time Lambda 19064000 381280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90691e+03 1.22019e+04 3.14002e+01 4.90391e+01 -9.11021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43538e+04 -1.52787e+04 -1.25545e+05 3.16013e+04 -9.39440e+04 Temperature Pressure (bar) Constr. rmsd 3.02282e+02 -3.51107e+01 1.98159e-04 DD step 19064499 load imb.: force 21.9% Step Time Lambda 19064500 381290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93955e+03 1.24578e+04 2.82221e+01 6.51311e+01 -9.06847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52640e+04 -1.53536e+04 -1.25812e+05 3.21050e+04 -9.37065e+04 Temperature Pressure (bar) Constr. rmsd 3.07100e+02 1.78178e+01 2.05210e-04 DD step 19064999 load imb.: force 18.2% Step Time Lambda 19065000 381300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89199e+03 1.20058e+04 4.58094e+01 6.40195e+01 -9.08353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40495e+04 -1.50419e+04 -1.24919e+05 3.16042e+04 -9.33148e+04 Temperature Pressure (bar) Constr. rmsd 3.02310e+02 2.98406e+01 1.96446e-04 DD step 19065499 load imb.: force 23.8% Step Time Lambda 19065500 381310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04429e+03 1.23207e+04 2.98200e+01 5.47486e+01 -9.10635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48254e+04 -1.53146e+04 -1.25754e+05 3.12464e+04 -9.45075e+04 Temperature Pressure (bar) Constr. rmsd 2.98887e+02 -6.48293e+01 2.01123e-04 DD step 19065999 load imb.: force 20.0% Step Time Lambda 19066000 381320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13582e+03 1.23210e+04 3.87825e+01 6.04638e+01 -9.11045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54428e+04 -1.53371e+04 -1.26328e+05 3.10807e+04 -9.52477e+04 Temperature Pressure (bar) Constr. rmsd 2.97302e+02 6.72804e+01 2.03163e-04 DD step 19066499 load imb.: force 19.7% Step Time Lambda 19066500 381330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08073e+03 1.21809e+04 2.87551e+01 1.10871e+02 -9.15830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48247e+04 -1.51754e+04 -1.26182e+05 3.13037e+04 -9.48781e+04 Temperature Pressure (bar) Constr. rmsd 2.99435e+02 2.87693e+01 1.94489e-04 DD step 19066999 load imb.: force 19.0% Step Time Lambda 19067000 381340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27603e+03 1.23136e+04 2.15885e+01 5.90823e+01 -9.11169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46766e+04 -1.53726e+04 -1.25496e+05 3.11492e+04 -9.43466e+04 Temperature Pressure (bar) Constr. rmsd 2.97957e+02 1.08272e+02 2.00977e-04 DD step 19067499 load imb.: force 21.8% Step Time Lambda 19067500 381350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96675e+03 1.22252e+04 3.99976e+01 5.86376e+01 -9.07648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49246e+04 -1.51421e+04 -1.25541e+05 3.14459e+04 -9.40950e+04 Temperature Pressure (bar) Constr. rmsd 3.00796e+02 1.53683e+01 1.96987e-04 DD step 19067999 load imb.: force 16.0% Step Time Lambda 19068000 381360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22334e+03 1.23538e+04 4.17944e+01 4.74276e+01 -9.13851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52713e+04 -1.54264e+04 -1.26416e+05 3.14693e+04 -9.49471e+04 Temperature Pressure (bar) Constr. rmsd 3.01019e+02 2.64975e+00 2.09753e-04 DD step 19068499 load imb.: force 19.7% Step Time Lambda 19068500 381370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98355e+03 1.22160e+04 3.68813e+01 5.80952e+01 -9.12688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45794e+04 -1.54225e+04 -1.25976e+05 3.13676e+04 -9.46085e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 2.06979e+01 2.03580e-04 DD step 19068999 load imb.: force 20.3% Step Time Lambda 19069000 381380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99799e+03 1.21684e+04 3.23766e+01 5.28784e+01 -9.06460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50910e+04 -1.51932e+04 -1.25679e+05 3.09573e+04 -9.47212e+04 Temperature Pressure (bar) Constr. rmsd 2.96122e+02 8.95240e+00 1.91537e-04 DD step 19069499 load imb.: force 20.5% Step Time Lambda 19069500 381390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93226e+03 1.24371e+04 3.47474e+01 5.68997e+01 -9.10830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60130e+04 -1.53551e+04 -1.26990e+05 3.17076e+04 -9.52825e+04 Temperature Pressure (bar) Constr. rmsd 3.03298e+02 -3.13424e+01 2.12363e-04 DD step 19069999 load imb.: force 20.3% Step Time Lambda 19070000 381400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20952e+03 1.22092e+04 2.76709e+01 5.51254e+01 -9.07502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51375e+04 -1.53953e+04 -1.25781e+05 3.14757e+04 -9.43057e+04 Temperature Pressure (bar) Constr. rmsd 3.01081e+02 -6.55515e+01 1.87403e-04 DD step 19070499 load imb.: force 21.0% Step Time Lambda 19070500 381410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95765e+03 1.22604e+04 5.39038e+01 5.19543e+01 -9.11772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50703e+04 -1.52536e+04 -1.26177e+05 3.15631e+04 -9.46142e+04 Temperature Pressure (bar) Constr. rmsd 3.01916e+02 4.52650e+01 2.04556e-04 DD step 19070999 load imb.: force 20.6% Step Time Lambda 19071000 381420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27125e+03 1.21929e+04 3.73767e+01 5.17776e+01 -9.08920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49481e+04 -1.54188e+04 -1.25706e+05 3.13669e+04 -9.43386e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 6.61419e+01 2.02993e-04 DD step 19071499 load imb.: force 21.7% Step Time Lambda 19071500 381430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89534e+03 1.21497e+04 5.33832e+01 6.04347e+01 -9.11191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45057e+04 -1.51223e+04 -1.25588e+05 3.08624e+04 -9.47258e+04 Temperature Pressure (bar) Constr. rmsd 2.95214e+02 -1.95991e+01 1.85036e-04 DD step 19071999 load imb.: force 21.3% Step Time Lambda 19072000 381440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97937e+03 1.22414e+04 3.95861e+01 7.04389e+01 -9.04014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53735e+04 -1.53906e+04 -1.25835e+05 3.13602e+04 -9.44744e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 4.71924e+01 1.86796e-04 DD step 19072499 load imb.: force 17.3% Step Time Lambda 19072500 381450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33919e+03 1.21252e+04 2.11656e+01 6.75153e+01 -9.14245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47299e+04 -1.52762e+04 -1.25878e+05 3.18862e+04 -9.39913e+04 Temperature Pressure (bar) Constr. rmsd 3.05007e+02 8.20857e+00 2.04546e-04 DD step 19072999 load imb.: force 18.3% Step Time Lambda 19073000 381460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97845e+03 1.21622e+04 2.34949e+01 6.54796e+01 -9.14143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45267e+04 -1.52622e+04 -1.25974e+05 3.15700e+04 -9.44036e+04 Temperature Pressure (bar) Constr. rmsd 3.01982e+02 -9.42818e+01 1.94950e-04 DD step 19073499 load imb.: force 18.2% Step Time Lambda 19073500 381470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01090e+03 1.23194e+04 2.33433e+01 4.20398e+01 -9.11083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49507e+04 -1.54684e+04 -1.26132e+05 3.14912e+04 -9.46406e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 2.16517e+00 1.89863e-04 DD step 19073999 load imb.: force 18.4% Step Time Lambda 19074000 381480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18004e+03 1.20267e+04 2.27688e+01 8.00350e+01 -9.14406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.51946e+04 -1.25687e+05 3.12097e+04 -9.44776e+04 Temperature Pressure (bar) Constr. rmsd 2.98536e+02 -3.83188e+01 1.97254e-04 DD step 19074499 load imb.: force 17.5% Step Time Lambda 19074500 381490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10088e+03 1.23471e+04 2.86599e+01 6.04340e+01 -9.12351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49903e+04 -1.52302e+04 -1.25918e+05 3.15075e+04 -9.44110e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 5.79452e+00 2.00838e-04 DD step 19074999 load imb.: force 17.8% Step Time Lambda 19075000 381500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02776e+03 1.22960e+04 3.01476e+01 5.05172e+01 -9.16150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47572e+04 -1.52197e+04 -1.26187e+05 3.11624e+04 -9.50250e+04 Temperature Pressure (bar) Constr. rmsd 2.98083e+02 -1.05314e+02 1.93166e-04 DD step 19075499 load imb.: force 17.2% Step Time Lambda 19075500 381510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02859e+03 1.22880e+04 2.52973e+01 5.45793e+01 -9.17175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47526e+04 -1.50794e+04 -1.26153e+05 3.14682e+04 -9.46847e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 2.47193e+01 2.02693e-04 DD step 19075999 load imb.: force 21.6% Step Time Lambda 19076000 381520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90464e+03 1.23377e+04 3.68511e+01 7.75414e+01 -9.10500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46860e+04 -1.52297e+04 -1.25609e+05 3.08175e+04 -9.47916e+04 Temperature Pressure (bar) Constr. rmsd 2.94784e+02 -1.25003e+02 1.84669e-04 DD step 19076499 load imb.: force 19.7% Step Time Lambda 19076500 381530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97710e+03 1.22929e+04 1.81812e+01 5.49885e+01 -9.15893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47944e+04 -1.52358e+04 -1.26276e+05 3.14890e+04 -9.47873e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 2.61254e+01 1.99077e-04 DD step 19076999 load imb.: force 19.6% Step Time Lambda 19077000 381540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98388e+03 1.21751e+04 3.04164e+01 4.72996e+01 -9.11918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42986e+04 -1.51046e+04 -1.25358e+05 3.15709e+04 -9.37874e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 5.51454e+01 1.98785e-04 DD step 19077499 load imb.: force 19.7% Step Time Lambda 19077500 381550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07160e+03 1.24889e+04 2.76822e+01 4.65800e+01 -9.11834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49419e+04 -1.51662e+04 -1.25657e+05 3.13777e+04 -9.42790e+04 Temperature Pressure (bar) Constr. rmsd 3.00143e+02 1.35652e+01 2.00843e-04 DD step 19077999 load imb.: force 19.6% Step Time Lambda 19078000 381560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03237e+03 1.23088e+04 2.70061e+01 4.71002e+01 -9.15498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53463e+04 -1.52683e+04 -1.26749e+05 3.10813e+04 -9.56678e+04 Temperature Pressure (bar) Constr. rmsd 2.97308e+02 4.23523e+01 2.06831e-04 DD step 19078499 load imb.: force 19.5% Step Time Lambda 19078500 381570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97926e+03 1.22243e+04 2.96626e+01 4.95932e+01 -9.14151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46929e+04 -1.51961e+04 -1.26021e+05 3.12043e+04 -9.48169e+04 Temperature Pressure (bar) Constr. rmsd 2.98484e+02 -4.42511e-01 2.01238e-04 DD step 19078999 load imb.: force 17.1% Step Time Lambda 19079000 381580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07597e+03 1.23800e+04 3.92346e+01 3.79316e+01 -9.10110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50024e+04 -1.53952e+04 -1.25875e+05 3.10461e+04 -9.48293e+04 Temperature Pressure (bar) Constr. rmsd 2.96971e+02 -8.48451e+01 1.98489e-04 DD step 19079499 load imb.: force 20.0% Step Time Lambda 19079500 381590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07961e+03 1.23798e+04 2.77463e+01 6.44398e+01 -9.04795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49724e+04 -1.52410e+04 -1.25141e+05 3.09829e+04 -9.41583e+04 Temperature Pressure (bar) Constr. rmsd 2.96366e+02 4.78511e+01 1.98433e-04 DD step 19079999 load imb.: force 18.5% Step Time Lambda 19080000 381600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12074e+03 1.22453e+04 3.43318e+01 6.11664e+01 -9.07994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45054e+04 -1.53046e+04 -1.25148e+05 3.13358e+04 -9.38122e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 -6.15999e+01 1.91153e-04 DD step 19080499 load imb.: force 19.2% Step Time Lambda 19080500 381610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00787e+03 1.24049e+04 2.14717e+01 7.72691e+01 -9.13058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51456e+04 -1.52329e+04 -1.26173e+05 3.16432e+04 -9.45295e+04 Temperature Pressure (bar) Constr. rmsd 3.02683e+02 9.88184e+00 2.01669e-04 DD step 19080999 load imb.: force 18.3% Step Time Lambda 19081000 381620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15840e+03 1.25216e+04 4.59808e+01 6.17933e+01 -9.16442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50761e+04 -1.53655e+04 -1.26298e+05 3.10572e+04 -9.52408e+04 Temperature Pressure (bar) Constr. rmsd 2.97078e+02 7.89638e+01 1.96092e-04 DD step 19081499 load imb.: force 23.2% Step Time Lambda 19081500 381630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11857e+03 1.23594e+04 2.96505e+01 6.17667e+01 -9.11547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54074e+04 -1.53492e+04 -1.26342e+05 3.13260e+04 -9.50158e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 2.62191e+01 2.08276e-04 DD step 19081999 load imb.: force 19.1% Step Time Lambda 19082000 381640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26811e+03 1.24398e+04 3.14021e+01 4.33593e+01 -9.19208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50533e+04 -1.53227e+04 -1.26514e+05 3.16822e+04 -9.48320e+04 Temperature Pressure (bar) Constr. rmsd 3.03055e+02 -2.45106e+01 2.01159e-04 DD step 19082499 load imb.: force 16.8% Step Time Lambda 19082500 381650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17231e+03 1.21309e+04 3.55912e+01 5.89149e+01 -9.12081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45171e+04 -1.53478e+04 -1.25675e+05 3.12241e+04 -9.44512e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 1.21509e+02 1.92321e-04 DD step 19082999 load imb.: force 19.4% Step Time Lambda 19083000 381660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13017e+03 1.23167e+04 3.70044e+01 6.38044e+01 -9.09918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48305e+04 -1.52716e+04 -1.25546e+05 3.18789e+04 -9.36674e+04 Temperature Pressure (bar) Constr. rmsd 3.04938e+02 -1.58432e+00 1.95503e-04 DD step 19083499 load imb.: force 20.8% Step Time Lambda 19083500 381670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12918e+03 1.23886e+04 2.69303e+01 4.57034e+01 -9.09580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52119e+04 -1.52941e+04 -1.25874e+05 3.14110e+04 -9.44625e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 -1.36152e+01 1.95778e-04 DD step 19083999 load imb.: force 18.9% Step Time Lambda 19084000 381680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23746e+03 1.22186e+04 3.49762e+01 5.59792e+01 -9.06999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43752e+04 -1.51785e+04 -1.24707e+05 3.12889e+04 -9.34178e+04 Temperature Pressure (bar) Constr. rmsd 2.99293e+02 1.01329e+02 2.12528e-04 DD step 19084499 load imb.: force 18.9% Step Time Lambda 19084500 381690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18624e+03 1.22972e+04 4.58375e+01 6.68878e+01 -9.14611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48754e+04 -1.54053e+04 -1.26146e+05 3.17178e+04 -9.44278e+04 Temperature Pressure (bar) Constr. rmsd 3.03396e+02 -9.96981e+00 1.98072e-04 DD step 19084999 load imb.: force 19.5% Step Time Lambda 19085000 381700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96623e+03 1.24952e+04 2.21856e+01 5.75241e+01 -9.12076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51903e+04 -1.53004e+04 -1.26157e+05 3.11417e+04 -9.50155e+04 Temperature Pressure (bar) Constr. rmsd 2.97885e+02 1.88105e+00 2.06918e-04 DD step 19085499 load imb.: force 18.3% Step Time Lambda 19085500 381710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99224e+03 1.24056e+04 2.10384e+01 5.95020e+01 -9.06056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46597e+04 -1.53541e+04 -1.25141e+05 3.11347e+04 -9.40062e+04 Temperature Pressure (bar) Constr. rmsd 2.97819e+02 -4.92696e+01 1.88733e-04 DD step 19085999 load imb.: force 19.2% Step Time Lambda 19086000 381720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92175e+03 1.22442e+04 3.26178e+01 6.12232e+01 -9.14022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43506e+04 -1.51801e+04 -1.25673e+05 3.07769e+04 -9.48964e+04 Temperature Pressure (bar) Constr. rmsd 2.94396e+02 -3.16781e+01 1.95214e-04 DD step 19086499 load imb.: force 18.7% Step Time Lambda 19086500 381730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26179e+03 1.23029e+04 3.68851e+01 5.08524e+01 -9.16640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43998e+04 -1.53581e+04 -1.25769e+05 3.08295e+04 -9.49400e+04 Temperature Pressure (bar) Constr. rmsd 2.94899e+02 -7.13237e+01 1.89640e-04 DD step 19086999 load imb.: force 19.3% Step Time Lambda 19087000 381740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11395e+03 1.23051e+04 3.27801e+01 7.01629e+01 -9.13469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52932e+04 -1.52161e+04 -1.26334e+05 3.09849e+04 -9.53494e+04 Temperature Pressure (bar) Constr. rmsd 2.96385e+02 4.78823e+01 1.94806e-04 DD step 19087499 load imb.: force 17.9% Step Time Lambda 19087500 381750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33018e+03 1.22860e+04 2.79204e+01 6.66852e+01 -9.15454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45674e+04 -1.52298e+04 -1.25632e+05 3.15340e+04 -9.40978e+04 Temperature Pressure (bar) Constr. rmsd 3.01638e+02 -3.55492e+01 1.95817e-04 DD step 19087999 load imb.: force 20.8% Step Time Lambda 19088000 381760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25930e+03 1.24532e+04 1.73855e+01 6.46241e+01 -9.11766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53886e+04 -1.54126e+04 -1.26183e+05 3.12275e+04 -9.49559e+04 Temperature Pressure (bar) Constr. rmsd 2.98706e+02 6.52506e+01 1.90727e-04 DD step 19088499 load imb.: force 21.0% Step Time Lambda 19088500 381770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16944e+03 1.24517e+04 4.33879e+01 5.04171e+01 -9.09790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55862e+04 -1.53307e+04 -1.26181e+05 3.14084e+04 -9.47726e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 -3.86414e+01 1.93635e-04 DD step 19088999 load imb.: force 22.9% Step Time Lambda 19089000 381780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84615e+03 1.22414e+04 2.37385e+01 5.86100e+01 -9.09098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46425e+04 -1.51965e+04 -1.25579e+05 3.09347e+04 -9.46441e+04 Temperature Pressure (bar) Constr. rmsd 2.95906e+02 -3.80828e+01 1.86832e-04 DD step 19089499 load imb.: force 20.1% Step Time Lambda 19089500 381790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89675e+03 1.20768e+04 3.16627e+01 4.20174e+01 -9.16137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42075e+04 -1.51625e+04 -1.25937e+05 3.14886e+04 -9.44479e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 -8.57307e+01 2.05507e-04 DD step 19089999 load imb.: force 18.2% Step Time Lambda 19090000 381800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04617e+03 1.21619e+04 3.06597e+01 7.72631e+01 -9.12679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51320e+04 -1.51412e+04 -1.26225e+05 3.14306e+04 -9.47945e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 -1.48099e+01 1.99792e-04 DD step 19090499 load imb.: force 19.6% Step Time Lambda 19090500 381810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06332e+03 1.21353e+04 4.27922e+01 7.16051e+01 -9.08688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43767e+04 -1.51505e+04 -1.25083e+05 3.16598e+04 -9.34232e+04 Temperature Pressure (bar) Constr. rmsd 3.02841e+02 -5.69346e+01 2.06101e-04 DD step 19090999 load imb.: force 19.5% Step Time Lambda 19091000 381820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92508e+03 1.21976e+04 2.27598e+01 7.06132e+01 -9.06196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48259e+04 -1.51696e+04 -1.25399e+05 3.13998e+04 -9.39993e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 8.41436e+01 1.96593e-04 DD step 19091499 load imb.: force 21.0% Step Time Lambda 19091500 381830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97660e+03 1.22437e+04 2.19160e+01 6.60717e+01 -9.13088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48211e+04 -1.51489e+04 -1.25971e+05 3.13786e+04 -9.45920e+04 Temperature Pressure (bar) Constr. rmsd 3.00152e+02 -9.86061e+01 2.01862e-04 DD step 19091999 load imb.: force 21.1% Step Time Lambda 19092000 381840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16555e+03 1.23335e+04 3.10141e+01 6.24618e+01 -9.11678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47962e+04 -1.52370e+04 -1.25609e+05 3.13457e+04 -9.42629e+04 Temperature Pressure (bar) Constr. rmsd 2.99837e+02 2.46874e+01 1.93287e-04 DD step 19092499 load imb.: force 22.7% Step Time Lambda 19092500 381850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03444e+03 1.20869e+04 4.37963e+01 5.64066e+01 -9.14214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44179e+04 -1.52080e+04 -1.25826e+05 3.15876e+04 -9.42381e+04 Temperature Pressure (bar) Constr. rmsd 3.02151e+02 -6.45404e+01 1.97854e-04 DD step 19092999 load imb.: force 15.8% Step Time Lambda 19093000 381860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96598e+03 1.23744e+04 2.75395e+01 8.05686e+01 -9.09442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51293e+04 -1.53529e+04 -1.25978e+05 3.12530e+04 -9.47249e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 -1.01267e+02 1.99462e-04 DD step 19093499 load imb.: force 18.2% Step Time Lambda 19093500 381870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94200e+03 1.23910e+04 5.04379e+01 7.43209e+01 -9.08342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51576e+04 -1.52969e+04 -1.25831e+05 3.15957e+04 -9.42353e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 7.71985e-01 1.91813e-04 DD step 19093999 load imb.: force 18.1% Step Time Lambda 19094000 381880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09374e+03 1.19894e+04 2.98642e+01 6.89454e+01 -9.11453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43291e+04 -1.50834e+04 -1.25376e+05 3.12633e+04 -9.41126e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 3.80687e+01 1.97610e-04 DD step 19094499 load imb.: force 19.4% Step Time Lambda 19094500 381890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04634e+03 1.24208e+04 4.85511e+01 6.87309e+01 -9.09898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42098e+04 -1.53191e+04 -1.24934e+05 3.13585e+04 -9.35757e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 -1.38292e+02 2.01619e-04 DD step 19094999 load imb.: force 17.4% Step Time Lambda 19095000 381900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15154e+03 1.23093e+04 4.55091e+01 7.04601e+01 -9.12161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45014e+04 -1.53557e+04 -1.25496e+05 3.12016e+04 -9.42949e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 -7.45221e+01 2.06116e-04 DD step 19095499 load imb.: force 19.9% Step Time Lambda 19095500 381910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16426e+03 1.22470e+04 2.62385e+01 6.03001e+01 -9.12103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47600e+04 -1.54085e+04 -1.25881e+05 3.12324e+04 -9.46486e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 -1.96466e+00 1.94505e-04 DD step 19095999 load imb.: force 20.0% Step Time Lambda 19096000 381920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18093e+03 1.23670e+04 3.03019e+01 5.74009e+01 -9.15089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48663e+04 -1.53746e+04 -1.26114e+05 3.17863e+04 -9.43279e+04 Temperature Pressure (bar) Constr. rmsd 3.04051e+02 -3.65342e+01 2.13998e-04 DD step 19096499 load imb.: force 24.3% Step Time Lambda 19096500 381930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04227e+03 1.23016e+04 2.83543e+01 5.87108e+01 -9.09693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50153e+04 -1.54035e+04 -1.25957e+05 3.13729e+04 -9.45842e+04 Temperature Pressure (bar) Constr. rmsd 3.00097e+02 1.08646e+02 1.96376e-04 DD step 19096999 load imb.: force 17.9% Step Time Lambda 19097000 381940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82196e+03 1.18396e+04 4.24017e+01 7.09683e+01 -9.07429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45644e+04 -1.50899e+04 -1.25622e+05 3.11444e+04 -9.44780e+04 Temperature Pressure (bar) Constr. rmsd 2.97912e+02 -3.73049e+01 1.92922e-04 DD step 19097499 load imb.: force 23.3% Step Time Lambda 19097500 381950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08024e+03 1.20918e+04 3.69883e+01 5.73385e+01 -9.16828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40808e+04 -1.51344e+04 -1.25632e+05 3.11016e+04 -9.45301e+04 Temperature Pressure (bar) Constr. rmsd 2.97501e+02 3.20158e+00 1.88785e-04 DD step 19097999 load imb.: force 21.7% Step Time Lambda 19098000 381960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94515e+03 1.23846e+04 3.69136e+01 6.42209e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51327e+04 -1.53208e+04 -1.26081e+05 3.14791e+04 -9.46016e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 -3.33191e+01 1.98877e-04 DD step 19098499 load imb.: force 18.9% Step Time Lambda 19098500 381970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09271e+03 1.21140e+04 2.81945e+01 5.95479e+01 -9.14462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43156e+04 -1.52718e+04 -1.25739e+05 3.14661e+04 -9.42730e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 -3.35891e+01 2.02823e-04 DD step 19098999 load imb.: force 16.7% Step Time Lambda 19099000 381980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12029e+03 1.21146e+04 4.37354e+01 4.63977e+01 -9.10351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47563e+04 -1.52876e+04 -1.25754e+05 3.15109e+04 -9.42431e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 -5.14742e+01 2.04422e-04 DD step 19099499 load imb.: force 19.2% Step Time Lambda 19099500 381990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07008e+03 1.22855e+04 2.95949e+01 5.94434e+01 -9.13038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47885e+04 -1.53547e+04 -1.26002e+05 3.16500e+04 -9.43525e+04 Temperature Pressure (bar) Constr. rmsd 3.02747e+02 -1.10067e+01 1.83638e-04 DD step 19099999 load imb.: force 22.3% Step Time Lambda 19100000 382000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18220e+03 1.22255e+04 3.01838e+01 6.31310e+01 -9.10945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52397e+04 -1.53597e+04 -1.26193e+05 3.12691e+04 -9.49238e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 2.81791e+01 1.85350e-04 DD step 19100499 load imb.: force 18.7% Step Time Lambda 19100500 382010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20512e+03 1.22703e+04 4.95204e+01 4.34497e+01 -9.05087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51045e+04 -1.54429e+04 -1.25488e+05 3.13074e+04 -9.41803e+04 Temperature Pressure (bar) Constr. rmsd 2.99470e+02 1.15133e+02 2.06189e-04 DD step 19100999 load imb.: force 19.9% Step Time Lambda 19101000 382020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86060e+03 1.22585e+04 3.77811e+01 5.80291e+01 -9.10283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55826e+04 -1.51959e+04 -1.26592e+05 3.07616e+04 -9.58304e+04 Temperature Pressure (bar) Constr. rmsd 2.94249e+02 7.21997e+01 1.87272e-04 DD step 19101499 load imb.: force 21.7% Step Time Lambda 19101500 382030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94716e+03 1.24039e+04 4.82139e+01 4.84335e+01 -9.15080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50868e+04 -1.52961e+04 -1.26443e+05 3.17547e+04 -9.46885e+04 Temperature Pressure (bar) Constr. rmsd 3.03749e+02 6.18203e+00 2.02564e-04 DD step 19101999 load imb.: force 24.6% Step Time Lambda 19102000 382040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95647e+03 1.23270e+04 5.14698e+01 4.90843e+01 -9.08129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48206e+04 -1.53999e+04 -1.25649e+05 3.12594e+04 -9.43900e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 -4.87693e+01 2.00614e-04 DD step 19102499 load imb.: force 19.4% Step Time Lambda 19102500 382050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93798e+03 1.22645e+04 3.35269e+01 5.38688e+01 -9.10077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47443e+04 -1.50762e+04 -1.25538e+05 3.12929e+04 -9.42453e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 -3.64202e+01 1.91525e-04 DD step 19102999 load imb.: force 19.7% Step Time Lambda 19103000 382060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90567e+03 1.21902e+04 6.96771e+01 6.10955e+01 -9.07337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39993e+04 -1.50712e+04 -1.24578e+05 3.11254e+04 -9.34521e+04 Temperature Pressure (bar) Constr. rmsd 2.97730e+02 -2.09590e+01 1.89528e-04 DD step 19103499 load imb.: force 19.4% Step Time Lambda 19103500 382070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94400e+03 1.21700e+04 3.86488e+01 8.39985e+01 -9.17363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44153e+04 -1.50823e+04 -1.25997e+05 3.14630e+04 -9.45344e+04 Temperature Pressure (bar) Constr. rmsd 3.00959e+02 -3.44819e+01 2.03679e-04 DD step 19103999 load imb.: force 19.8% Step Time Lambda 19104000 382080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86531e+03 1.25126e+04 4.75775e+01 6.39981e+01 -9.15382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51847e+04 -1.52709e+04 -1.26504e+05 3.12325e+04 -9.52717e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 2.61369e+00 1.92613e-04 DD step 19104499 load imb.: force 19.2% Step Time Lambda 19104500 382090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14360e+03 1.24535e+04 2.45105e+01 5.80182e+01 -9.08788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53324e+04 -1.53037e+04 -1.25835e+05 3.15745e+04 -9.42608e+04 Temperature Pressure (bar) Constr. rmsd 3.02025e+02 -7.92457e+01 1.95559e-04 DD step 19104999 load imb.: force 21.6% Step Time Lambda 19105000 382100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04841e+03 1.23665e+04 3.12477e+01 4.62099e+01 -9.11865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46735e+04 -1.51659e+04 -1.25534e+05 3.12055e+04 -9.43280e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 3.50322e+01 1.94287e-04 DD step 19105499 load imb.: force 20.6% Step Time Lambda 19105500 382110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99038e+03 1.22802e+04 2.61654e+01 5.44804e+01 -9.18126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46062e+04 -1.53154e+04 -1.26383e+05 3.16422e+04 -9.47408e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 -4.29231e+01 2.07594e-04 DD step 19105999 load imb.: force 20.3% Step Time Lambda 19106000 382120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10639e+03 1.22334e+04 4.62395e+01 4.87382e+01 -9.16800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47052e+04 -1.51711e+04 -1.26122e+05 3.14700e+04 -9.46515e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 2.49950e+01 2.02776e-04 DD step 19106499 load imb.: force 18.0% Step Time Lambda 19106500 382130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05167e+03 1.23911e+04 4.41267e+01 9.33495e+01 -9.09847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51348e+04 -1.53311e+04 -1.25870e+05 3.13355e+04 -9.45349e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 7.40823e+01 2.09729e-04 DD step 19106999 load imb.: force 16.7% Step Time Lambda 19107000 382140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02093e+03 1.22310e+04 3.77903e+01 8.29921e+01 -9.16926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41446e+04 -1.51104e+04 -1.25575e+05 3.13101e+04 -9.42648e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 9.04535e+00 1.99283e-04 DD step 19107499 load imb.: force 19.9% Step Time Lambda 19107500 382150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01537e+03 1.23848e+04 2.67612e+01 2.63608e+01 -9.12421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48051e+04 -1.52626e+04 -1.25857e+05 3.10268e+04 -9.48298e+04 Temperature Pressure (bar) Constr. rmsd 2.96787e+02 -2.58169e+01 1.97992e-04 DD step 19107999 load imb.: force 20.8% Step Time Lambda 19108000 382160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19615e+03 1.23799e+04 3.63048e+01 6.16384e+01 -9.09518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54524e+04 -1.55133e+04 -1.26243e+05 3.15723e+04 -9.46712e+04 Temperature Pressure (bar) Constr. rmsd 3.02004e+02 9.48081e+01 2.06529e-04 DD step 19108499 load imb.: force 19.0% Step Time Lambda 19108500 382170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90862e+03 1.23216e+04 4.38659e+01 6.31681e+01 -9.14253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43936e+04 -1.52287e+04 -1.25710e+05 3.16377e+04 -9.40726e+04 Temperature Pressure (bar) Constr. rmsd 3.02630e+02 -1.30206e+01 2.04637e-04 DD step 19108999 load imb.: force 18.2% Step Time Lambda 19109000 382180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01344e+03 1.22885e+04 2.55813e+01 7.61498e+01 -9.09877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49951e+04 -1.53014e+04 -1.25880e+05 3.13071e+04 -9.45734e+04 Temperature Pressure (bar) Constr. rmsd 2.99468e+02 -5.71330e+01 2.03268e-04 DD step 19109499 load imb.: force 23.4% Step Time Lambda 19109500 382190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84716e+03 1.22029e+04 3.82515e+01 5.83870e+01 -9.06984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48429e+04 -1.52439e+04 -1.25638e+05 3.14546e+04 -9.41839e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 -1.24925e+01 2.06915e-04 DD step 19109999 load imb.: force 17.6% Step Time Lambda 19110000 382200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94786e+03 1.24210e+04 2.62252e+01 5.21121e+01 -9.11207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55440e+04 -1.53617e+04 -1.26579e+05 3.17460e+04 -9.48333e+04 Temperature Pressure (bar) Constr. rmsd 3.03666e+02 2.66353e+01 1.97796e-04 DD step 19110499 load imb.: force 21.2% Step Time Lambda 19110500 382210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25344e+03 1.24123e+04 2.16222e+01 4.79414e+01 -9.12066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46042e+04 -1.54357e+04 -1.25511e+05 3.12956e+04 -9.42156e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 -7.68203e+01 1.93635e-04 DD step 19110999 load imb.: force 17.4% Step Time Lambda 19111000 382220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20273e+03 1.24479e+04 3.31029e+01 6.03585e+01 -9.10798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49620e+04 -1.52920e+04 -1.25590e+05 3.16908e+04 -9.38988e+04 Temperature Pressure (bar) Constr. rmsd 3.03138e+02 -5.25687e+01 1.96243e-04 DD step 19111499 load imb.: force 19.1% Step Time Lambda 19111500 382230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37380e+03 1.21603e+04 2.34510e+01 6.11075e+01 -9.13072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47411e+04 -1.52064e+04 -1.25636e+05 3.18970e+04 -9.37391e+04 Temperature Pressure (bar) Constr. rmsd 3.05110e+02 4.52017e+01 1.94916e-04 DD step 19111999 load imb.: force 20.2% Step Time Lambda 19112000 382240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15463e+03 1.23730e+04 2.60616e+01 1.12833e+02 -9.11256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48541e+04 -1.53312e+04 -1.25644e+05 3.10673e+04 -9.45771e+04 Temperature Pressure (bar) Constr. rmsd 2.97174e+02 -2.68288e+01 1.87328e-04 DD step 19112499 load imb.: force 20.4% Step Time Lambda 19112500 382250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89778e+03 1.23386e+04 3.17932e+01 6.20607e+01 -9.11493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45899e+04 -1.52163e+04 -1.25625e+05 3.18629e+04 -9.37622e+04 Temperature Pressure (bar) Constr. rmsd 3.04784e+02 -3.95407e+01 2.01767e-04 DD step 19112999 load imb.: force 17.9% Step Time Lambda 19113000 382260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15553e+03 1.24295e+04 4.03427e+01 3.78192e+01 -9.11510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48020e+04 -1.53633e+04 -1.25653e+05 3.11670e+04 -9.44861e+04 Temperature Pressure (bar) Constr. rmsd 2.98128e+02 -9.32013e+01 1.94952e-04 DD step 19113499 load imb.: force 19.5% Step Time Lambda 19113500 382270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13110e+03 1.23539e+04 2.91865e+01 7.27889e+01 -9.11100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56086e+04 -1.52941e+04 -1.26426e+05 3.10298e+04 -9.53959e+04 Temperature Pressure (bar) Constr. rmsd 2.96815e+02 9.25209e+01 2.02267e-04 DD step 19113999 load imb.: force 19.0% Step Time Lambda 19114000 382280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19384e+03 1.23731e+04 3.89083e+01 4.38419e+01 -9.11884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47822e+04 -1.53934e+04 -1.25714e+05 3.11843e+04 -9.45301e+04 Temperature Pressure (bar) Constr. rmsd 2.98293e+02 4.42817e+01 1.91227e-04 DD step 19114499 load imb.: force 19.0% Step Time Lambda 19114500 382290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93241e+03 1.20317e+04 2.32374e+01 9.09286e+01 -9.13003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47870e+04 -1.51257e+04 -1.26135e+05 3.16138e+04 -9.45208e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 4.16569e+01 1.87393e-04 DD step 19114999 load imb.: force 22.6% Step Time Lambda 19115000 382300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11169e+03 1.23140e+04 2.95125e+01 6.56023e+01 -9.12966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49554e+04 -1.53309e+04 -1.26062e+05 3.07329e+04 -9.53292e+04 Temperature Pressure (bar) Constr. rmsd 2.93975e+02 6.04574e+01 1.89144e-04 DD step 19115499 load imb.: force 21.2% Step Time Lambda 19115500 382310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10500e+03 1.21636e+04 3.69333e+01 6.56762e+01 -9.13475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49809e+04 -1.52647e+04 -1.26222e+05 3.20377e+04 -9.41841e+04 Temperature Pressure (bar) Constr. rmsd 3.06456e+02 -7.35054e+00 1.97608e-04 DD step 19115999 load imb.: force 19.0% Step Time Lambda 19116000 382320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17048e+03 1.24086e+04 4.41803e+01 5.00525e+01 -9.10931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52247e+04 -1.54006e+04 -1.26045e+05 3.18963e+04 -9.41488e+04 Temperature Pressure (bar) Constr. rmsd 3.05104e+02 4.28554e+00 2.03527e-04 DD step 19116499 load imb.: force 21.4% Step Time Lambda 19116500 382330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13612e+03 1.20577e+04 4.87045e+01 7.92466e+01 -9.09237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46104e+04 -1.51538e+04 -1.25366e+05 3.11561e+04 -9.42100e+04 Temperature Pressure (bar) Constr. rmsd 2.98024e+02 -3.60110e+01 1.89638e-04 DD step 19116999 load imb.: force 20.8% Step Time Lambda 19117000 382340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96032e+03 1.20877e+04 3.98475e+01 5.48566e+01 -9.15924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40592e+04 -1.50803e+04 -1.25589e+05 3.09906e+04 -9.45985e+04 Temperature Pressure (bar) Constr. rmsd 2.96441e+02 -4.68190e+01 1.82327e-04 DD step 19117499 load imb.: force 18.7% Step Time Lambda 19117500 382350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87063e+03 1.20643e+04 3.12506e+01 5.05195e+01 -9.13564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40269e+04 -1.51560e+04 -1.25523e+05 3.12431e+04 -9.42795e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 -6.54668e+01 1.91947e-04 DD step 19117999 load imb.: force 20.1% Step Time Lambda 19118000 382360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83966e+03 1.25432e+04 4.69319e+01 6.18886e+01 -9.09271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51663e+04 -1.53617e+04 -1.25963e+05 3.14741e+04 -9.44894e+04 Temperature Pressure (bar) Constr. rmsd 3.01065e+02 -7.50459e+01 1.92804e-04 DD step 19118499 load imb.: force 19.0% Step Time Lambda 19118500 382370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26830e+03 1.23256e+04 2.81783e+01 5.82533e+01 -9.13108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51200e+04 -1.53285e+04 -1.26079e+05 3.16180e+04 -9.44609e+04 Temperature Pressure (bar) Constr. rmsd 3.02442e+02 1.09766e+01 1.98149e-04 DD step 19118999 load imb.: force 21.5% Step Time Lambda 19119000 382380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06678e+03 1.21985e+04 4.23623e+01 7.68715e+01 -9.15750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45320e+04 -1.52325e+04 -1.25955e+05 3.14220e+04 -9.45329e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 5.98649e+00 1.96853e-04 DD step 19119499 load imb.: force 20.4% Step Time Lambda 19119500 382390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90479e+03 1.24393e+04 3.55951e+01 6.18911e+01 -9.05706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50460e+04 -1.53384e+04 -1.25513e+05 3.17308e+04 -9.37826e+04 Temperature Pressure (bar) Constr. rmsd 3.03520e+02 -1.02017e+00 1.85973e-04 DD step 19119999 load imb.: force 17.0% Step Time Lambda 19120000 382400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87008e+03 1.22616e+04 3.18580e+01 5.73551e+01 -9.10984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49020e+04 -1.51645e+04 -1.25944e+05 3.14741e+04 -9.44699e+04 Temperature Pressure (bar) Constr. rmsd 3.01065e+02 7.66984e+00 1.98757e-04 DD step 19120499 load imb.: force 22.2% Step Time Lambda 19120500 382410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08005e+03 1.19814e+04 3.92562e+01 7.96371e+01 -9.11687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41990e+04 -1.50505e+04 -1.25238e+05 3.15337e+04 -9.37041e+04 Temperature Pressure (bar) Constr. rmsd 3.01635e+02 2.96321e+00 1.93370e-04 DD step 19120999 load imb.: force 18.9% Step Time Lambda 19121000 382420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09197e+03 1.24297e+04 4.03713e+01 7.18633e+01 -9.09344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54723e+04 -1.54544e+04 -1.26227e+05 3.11741e+04 -9.50531e+04 Temperature Pressure (bar) Constr. rmsd 2.98195e+02 -6.57486e+01 1.89039e-04 DD step 19121499 load imb.: force 19.0% Step Time Lambda 19121500 382430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98781e+03 1.21628e+04 3.71874e+01 6.16445e+01 -9.11430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45932e+04 -1.52175e+04 -1.25704e+05 3.14907e+04 -9.42135e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 -3.03718e+01 2.01347e-04 DD step 19121999 load imb.: force 19.3% Step Time Lambda 19122000 382440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12173e+03 1.24117e+04 3.48574e+01 5.02645e+01 -9.07739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51522e+04 -1.54376e+04 -1.25745e+05 3.11336e+04 -9.46115e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 -5.32287e+01 1.94380e-04 DD step 19122499 load imb.: force 20.1% Step Time Lambda 19122500 382450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99004e+03 1.22347e+04 5.46777e+01 4.58024e+01 -9.14630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48548e+04 -1.52472e+04 -1.26240e+05 3.12264e+04 -9.50135e+04 Temperature Pressure (bar) Constr. rmsd 2.98696e+02 3.50573e+01 1.94606e-04 DD step 19122999 load imb.: force 17.9% Step Time Lambda 19123000 382460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85449e+03 1.22032e+04 3.05184e+01 6.26993e+01 -9.10705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49599e+04 -1.53137e+04 -1.26193e+05 3.12823e+04 -9.49108e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 6.39396e-01 2.02605e-04 DD step 19123499 load imb.: force 18.6% Step Time Lambda 19123500 382470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12077e+03 1.22806e+04 3.44356e+01 6.70671e+01 -9.07978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47707e+04 -1.53094e+04 -1.25375e+05 3.14269e+04 -9.39481e+04 Temperature Pressure (bar) Constr. rmsd 3.00614e+02 -8.45828e+01 1.92080e-04 DD step 19123999 load imb.: force 20.2% Step Time Lambda 19124000 382480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09028e+03 1.23917e+04 3.59842e+01 5.32624e+01 -9.13928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49122e+04 -1.52200e+04 -1.25954e+05 3.13118e+04 -9.46420e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 -1.23538e+01 2.00393e-04 DD step 19124499 load imb.: force 20.4% Step Time Lambda 19124500 382490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12768e+03 1.22382e+04 3.81418e+01 6.65711e+01 -9.07346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41057e+04 -1.52507e+04 -1.24620e+05 3.12911e+04 -9.33294e+04 Temperature Pressure (bar) Constr. rmsd 2.99314e+02 3.91592e+01 1.92816e-04 DD step 19124999 load imb.: force 20.5% Step Time Lambda 19125000 382500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99303e+03 1.23687e+04 3.55268e+01 5.97170e+01 -9.08239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45210e+04 -1.51800e+04 -1.25068e+05 3.10329e+04 -9.40350e+04 Temperature Pressure (bar) Constr. rmsd 2.96845e+02 -4.29875e+01 1.98616e-04 DD step 19125499 load imb.: force 19.5% Step Time Lambda 19125500 382510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17994e+03 1.23220e+04 3.37473e+01 7.16020e+01 -9.06673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50977e+04 -1.52487e+04 -1.25406e+05 3.16511e+04 -9.37554e+04 Temperature Pressure (bar) Constr. rmsd 3.02758e+02 1.56085e+01 1.96944e-04 DD step 19125999 load imb.: force 19.5% Step Time Lambda 19126000 382520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07878e+03 1.23235e+04 3.13691e+01 6.32966e+01 -9.10726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45059e+04 -1.51330e+04 -1.25215e+05 3.17386e+04 -9.34760e+04 Temperature Pressure (bar) Constr. rmsd 3.03595e+02 -3.96198e+00 2.04306e-04 DD step 19126499 load imb.: force 18.6% Step Time Lambda 19126500 382530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05594e+03 1.24018e+04 3.26518e+01 5.60774e+01 -9.16393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49895e+04 -1.53274e+04 -1.26410e+05 3.13553e+04 -9.50545e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 -2.30057e+01 1.97090e-04 DD step 19126999 load imb.: force 18.3% Step Time Lambda 19127000 382540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22328e+03 1.25363e+04 4.59705e+01 4.64738e+01 -9.10384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50298e+04 -1.53637e+04 -1.25580e+05 3.18771e+04 -9.37028e+04 Temperature Pressure (bar) Constr. rmsd 3.04920e+02 5.01518e+01 2.08866e-04 DD step 19127499 load imb.: force 19.2% Step Time Lambda 19127500 382550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18925e+03 1.23785e+04 3.14913e+01 6.58668e+01 -9.07005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52626e+04 -1.52648e+04 -1.25563e+05 3.14713e+04 -9.40914e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 5.63410e+01 1.98010e-04 DD step 19127999 load imb.: force 18.0% Step Time Lambda 19128000 382560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94951e+03 1.22224e+04 4.47223e+01 4.57754e+01 -9.08312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51490e+04 -1.50433e+04 -1.25761e+05 3.12380e+04 -9.45231e+04 Temperature Pressure (bar) Constr. rmsd 2.98806e+02 5.56426e+01 1.97425e-04 DD step 19128499 load imb.: force 20.2% Step Time Lambda 19128500 382570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05500e+03 1.21304e+04 3.18414e+01 6.35751e+01 -9.15883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50759e+04 -1.52087e+04 -1.26592e+05 3.10500e+04 -9.55421e+04 Temperature Pressure (bar) Constr. rmsd 2.97008e+02 8.39924e+00 1.95799e-04 DD step 19128999 load imb.: force 18.8% Step Time Lambda 19129000 382580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97290e+03 1.21161e+04 3.46158e+01 5.16925e+01 -9.11065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46149e+04 -1.51371e+04 -1.25683e+05 3.16772e+04 -9.40060e+04 Temperature Pressure (bar) Constr. rmsd 3.03008e+02 1.17197e+01 2.00302e-04 DD step 19129499 load imb.: force 22.5% Step Time Lambda 19129500 382590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96920e+03 1.22053e+04 2.50430e+01 6.76141e+01 -9.08019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48603e+04 -1.49852e+04 -1.25380e+05 3.10528e+04 -9.43274e+04 Temperature Pressure (bar) Constr. rmsd 2.97036e+02 -1.29645e+01 1.83393e-04 DD step 19129999 load imb.: force 19.5% Step Time Lambda 19130000 382600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01365e+03 1.22040e+04 4.62355e+01 5.35699e+01 -9.09893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46126e+04 -1.49700e+04 -1.25254e+05 3.12470e+04 -9.40074e+04 Temperature Pressure (bar) Constr. rmsd 2.98893e+02 -7.50904e+01 1.91752e-04 DD step 19130499 load imb.: force 18.7% Step Time Lambda 19130500 382610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88974e+03 1.20433e+04 3.46776e+01 4.56966e+01 -9.16974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40545e+04 -1.49775e+04 -1.25716e+05 3.13269e+04 -9.43890e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 -6.53126e+01 1.88131e-04 DD step 19130999 load imb.: force 21.5% Step Time Lambda 19131000 382620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00248e+03 1.23006e+04 3.25227e+01 6.85555e+01 -9.07820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44615e+04 -1.51786e+04 -1.25018e+05 3.17604e+04 -9.32576e+04 Temperature Pressure (bar) Constr. rmsd 3.03804e+02 7.26859e+00 1.92609e-04 DD step 19131499 load imb.: force 20.2% Step Time Lambda 19131500 382630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80838e+03 1.20531e+04 3.34078e+01 6.58356e+01 -9.09233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42977e+04 -1.49654e+04 -1.25226e+05 3.10908e+04 -9.41347e+04 Temperature Pressure (bar) Constr. rmsd 2.97399e+02 -2.86372e+01 1.96067e-04 DD step 19131999 load imb.: force 19.5% Step Time Lambda 19132000 382640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20625e+03 1.24090e+04 4.60432e+01 5.23613e+01 -9.07447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46891e+04 -1.53631e+04 -1.25083e+05 3.20601e+04 -9.30231e+04 Temperature Pressure (bar) Constr. rmsd 3.06671e+02 9.39268e+01 2.08996e-04 DD step 19132499 load imb.: force 19.3% Step Time Lambda 19132500 382650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92558e+03 1.21489e+04 3.62787e+01 4.55726e+01 -9.15996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45636e+04 -1.51401e+04 -1.26147e+05 3.15352e+04 -9.46117e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 8.47363e+01 1.92846e-04 DD step 19132999 load imb.: force 20.8% Step Time Lambda 19133000 382660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17344e+03 1.20444e+04 2.61455e+01 6.61260e+01 -9.16527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47530e+04 -1.52111e+04 -1.26307e+05 3.13677e+04 -9.49390e+04 Temperature Pressure (bar) Constr. rmsd 3.00047e+02 1.30664e+01 1.93459e-04 DD step 19133499 load imb.: force 21.4% Step Time Lambda 19133500 382670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18735e+03 1.24023e+04 2.39660e+01 4.78272e+01 -9.11906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48676e+04 -1.53835e+04 -1.25780e+05 3.10124e+04 -9.47678e+04 Temperature Pressure (bar) Constr. rmsd 2.96649e+02 6.93722e+01 1.94944e-04 DD step 19133999 load imb.: force 20.4% Step Time Lambda 19134000 382680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01620e+03 1.22210e+04 4.10754e+01 5.76354e+01 -9.11949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47163e+04 -1.52313e+04 -1.25807e+05 3.11401e+04 -9.46665e+04 Temperature Pressure (bar) Constr. rmsd 2.97870e+02 -3.13762e+01 1.87487e-04 DD step 19134499 load imb.: force 20.3% Step Time Lambda 19134500 382690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17167e+03 1.23061e+04 3.53452e+01 4.80657e+01 -9.15110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47348e+04 -1.53012e+04 -1.25986e+05 3.13685e+04 -9.46173e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 -1.40116e+01 1.88932e-04 DD step 19134999 load imb.: force 20.0% Step Time Lambda 19135000 382700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27001e+03 1.19683e+04 4.85324e+01 6.02080e+01 -9.12708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40395e+04 -1.52158e+04 -1.25179e+05 3.16349e+04 -9.35442e+04 Temperature Pressure (bar) Constr. rmsd 3.02603e+02 9.62965e+00 1.94196e-04 DD step 19135499 load imb.: force 19.0% Step Time Lambda 19135500 382710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09208e+03 1.23277e+04 3.14830e+01 6.00989e+01 -9.09466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51209e+04 -1.53226e+04 -1.25879e+05 3.11075e+04 -9.47712e+04 Temperature Pressure (bar) Constr. rmsd 2.97558e+02 -3.50430e+01 1.92436e-04 DD step 19135999 load imb.: force 19.8% Step Time Lambda 19136000 382720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16295e+03 1.24314e+04 2.69706e+01 6.42331e+01 -9.09079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51131e+04 -1.54539e+04 -1.25789e+05 3.16290e+04 -9.41604e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 3.77708e+01 2.01836e-04 DD step 19136499 load imb.: force 17.7% Step Time Lambda 19136500 382730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04395e+03 1.22882e+04 3.72535e+01 4.92207e+01 -9.05630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48633e+04 -1.52935e+04 -1.25301e+05 3.15746e+04 -9.37266e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 5.65761e+01 1.95822e-04 DD step 19136999 load imb.: force 17.7% Step Time Lambda 19137000 382740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27988e+03 1.22798e+04 2.59224e+01 5.64283e+01 -9.14656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48650e+04 -1.52304e+04 -1.25919e+05 3.12167e+04 -9.47022e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 -7.01181e+00 1.91946e-04 DD step 19137499 load imb.: force 19.1% Step Time Lambda 19137500 382750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80229e+03 1.24012e+04 3.02914e+01 5.98418e+01 -9.10340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49808e+04 -1.53267e+04 -1.26048e+05 3.14541e+04 -9.45937e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 3.15676e+01 2.07469e-04 DD step 19137999 load imb.: force 22.9% Step Time Lambda 19138000 382760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91832e+03 1.22624e+04 4.41594e+01 5.88817e+01 -9.06578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48317e+04 -1.51628e+04 -1.25368e+05 3.10491e+04 -9.43194e+04 Temperature Pressure (bar) Constr. rmsd 2.97000e+02 -6.03801e+01 1.92723e-04 DD step 19138499 load imb.: force 20.9% Step Time Lambda 19138500 382770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99132e+03 1.22616e+04 2.97492e+01 5.92845e+01 -9.09345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50278e+04 -1.53186e+04 -1.25939e+05 3.15331e+04 -9.44058e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 6.72910e+01 1.87943e-04 DD step 19138999 load imb.: force 17.7% Step Time Lambda 19139000 382780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06692e+03 1.23441e+04 4.55383e+01 6.37217e+01 -9.13503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52392e+04 -1.53175e+04 -1.26387e+05 3.13986e+04 -9.49882e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 6.57004e+01 1.95796e-04 DD step 19139499 load imb.: force 20.3% Step Time Lambda 19139500 382790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16162e+03 1.23537e+04 4.42083e+01 4.39360e+01 -9.08613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49624e+04 -1.51992e+04 -1.25419e+05 3.19569e+04 -9.34625e+04 Temperature Pressure (bar) Constr. rmsd 3.05683e+02 -1.47831e+01 1.99255e-04 DD step 19139999 load imb.: force 20.0% Step Time Lambda 19140000 382800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11697e+03 1.22300e+04 2.46471e+01 5.80952e+01 -9.07594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48912e+04 -1.52491e+04 -1.25470e+05 3.12182e+04 -9.42518e+04 Temperature Pressure (bar) Constr. rmsd 2.98617e+02 -5.91356e+01 2.00677e-04 DD step 19140499 load imb.: force 22.0% Step Time Lambda 19140500 382810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05007e+03 1.24315e+04 2.76752e+01 3.82043e+01 -9.05387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56576e+04 -1.54468e+04 -1.26096e+05 3.13898e+04 -9.47059e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 7.41649e+01 1.90160e-04 DD step 19140999 load imb.: force 17.6% Step Time Lambda 19141000 382820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09471e+03 1.23144e+04 2.48969e+01 6.02289e+01 -9.13145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44146e+04 -1.52585e+04 -1.25493e+05 3.12967e+04 -9.41968e+04 Temperature Pressure (bar) Constr. rmsd 2.99368e+02 -2.08045e+01 1.95137e-04 DD step 19141499 load imb.: force 20.6% Step Time Lambda 19141500 382830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03235e+03 1.21201e+04 2.63293e+01 4.77817e+01 -9.11285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44154e+04 -1.51899e+04 -1.25507e+05 3.12886e+04 -9.42186e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 -3.43919e+00 1.91988e-04 DD step 19141999 load imb.: force 23.1% Step Time Lambda 19142000 382840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09545e+03 1.21214e+04 3.41460e+01 5.45017e+01 -9.07750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51538e+04 -1.52322e+04 -1.25856e+05 3.13153e+04 -9.45403e+04 Temperature Pressure (bar) Constr. rmsd 2.99546e+02 5.36366e+01 1.90020e-04 DD step 19142499 load imb.: force 17.9% Step Time Lambda 19142500 382850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19686e+03 1.24879e+04 2.23442e+01 4.63023e+01 -9.12506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49871e+04 -1.53742e+04 -1.25859e+05 3.10269e+04 -9.48316e+04 Temperature Pressure (bar) Constr. rmsd 2.96788e+02 -5.12534e+01 1.98175e-04 DD step 19142999 load imb.: force 22.2% Step Time Lambda 19143000 382860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94831e+03 1.21978e+04 3.99961e+01 5.26319e+01 -9.07944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46467e+04 -1.52842e+04 -1.25486e+05 3.11843e+04 -9.43021e+04 Temperature Pressure (bar) Constr. rmsd 2.98293e+02 1.74143e+01 1.96665e-04 DD step 19143499 load imb.: force 18.9% Step Time Lambda 19143500 382870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09767e+03 1.23498e+04 4.51338e+01 5.25741e+01 -9.06312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55885e+04 -1.52219e+04 -1.25896e+05 3.17010e+04 -9.41953e+04 Temperature Pressure (bar) Constr. rmsd 3.03236e+02 3.35594e+01 1.96141e-04 DD step 19143999 load imb.: force 18.9% Step Time Lambda 19144000 382880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01348e+03 1.22422e+04 2.77459e+01 4.22959e+01 -9.09411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41683e+04 -1.51510e+04 -1.24935e+05 3.18611e+04 -9.30736e+04 Temperature Pressure (bar) Constr. rmsd 3.04767e+02 4.46473e+01 1.94098e-04 DD step 19144499 load imb.: force 18.9% Step Time Lambda 19144500 382890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90572e+03 1.24086e+04 2.54052e+01 4.61691e+01 -9.11294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47831e+04 -1.52018e+04 -1.25728e+05 3.17450e+04 -9.39835e+04 Temperature Pressure (bar) Constr. rmsd 3.03657e+02 -2.19678e+01 2.11193e-04 DD step 19144999 load imb.: force 17.6% Step Time Lambda 19145000 382900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10193e+03 1.24377e+04 3.24774e+01 8.51934e+01 -9.08362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48069e+04 -1.52331e+04 -1.25219e+05 3.15561e+04 -9.36627e+04 Temperature Pressure (bar) Constr. rmsd 3.01850e+02 -4.26981e+01 2.03549e-04 DD step 19145499 load imb.: force 18.4% Step Time Lambda 19145500 382910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03650e+03 1.24977e+04 4.32340e+01 4.50164e+01 -9.07759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46454e+04 -1.54329e+04 -1.25232e+05 3.10980e+04 -9.41338e+04 Temperature Pressure (bar) Constr. rmsd 2.97468e+02 -1.44689e+02 1.91785e-04 DD step 19145999 load imb.: force 18.7% Step Time Lambda 19146000 382920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98903e+03 1.22379e+04 5.33406e+01 6.68511e+01 -9.13877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48188e+04 -1.52309e+04 -1.26090e+05 3.13212e+04 -9.47691e+04 Temperature Pressure (bar) Constr. rmsd 2.99603e+02 1.52659e+01 1.96829e-04 DD step 19146499 load imb.: force 20.6% Step Time Lambda 19146500 382930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01388e+03 1.21836e+04 2.84742e+01 6.91992e+01 -9.12086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45639e+04 -1.50578e+04 -1.25535e+05 3.11898e+04 -9.43454e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 -5.10749e+01 1.99575e-04 DD step 19146999 load imb.: force 17.3% Step Time Lambda 19147000 382940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17240e+03 1.22947e+04 4.18630e+01 6.13953e+01 -9.18313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49811e+04 -1.53990e+04 -1.26641e+05 3.16725e+04 -9.49685e+04 Temperature Pressure (bar) Constr. rmsd 3.02963e+02 -5.99454e+01 2.05823e-04 DD step 19147499 load imb.: force 17.7% Step Time Lambda 19147500 382950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14533e+03 1.22839e+04 3.72762e+01 4.44471e+01 -9.16337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45610e+04 -1.52160e+04 -1.25900e+05 3.15791e+04 -9.43207e+04 Temperature Pressure (bar) Constr. rmsd 3.02069e+02 -3.53940e+01 1.99868e-04 DD step 19147999 load imb.: force 21.0% Step Time Lambda 19148000 382960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17200e+03 1.23404e+04 3.02019e+01 6.67046e+01 -9.09235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55773e+04 -1.53427e+04 -1.26234e+05 3.15396e+04 -9.46945e+04 Temperature Pressure (bar) Constr. rmsd 3.01692e+02 1.01736e+02 1.94539e-04 DD step 19148499 load imb.: force 17.8% Step Time Lambda 19148500 382970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89533e+03 1.21526e+04 3.50440e+01 5.89423e+01 -9.07865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45100e+04 -1.51981e+04 -1.25353e+05 3.17079e+04 -9.36447e+04 Temperature Pressure (bar) Constr. rmsd 3.03302e+02 9.08024e+01 2.00384e-04 DD step 19148999 load imb.: force 20.1% Step Time Lambda 19149000 382980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12642e+03 1.24297e+04 3.45931e+01 4.47874e+01 -9.12948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52405e+04 -1.53191e+04 -1.26219e+05 3.16522e+04 -9.45667e+04 Temperature Pressure (bar) Constr. rmsd 3.02769e+02 1.45497e+01 2.10722e-04 DD step 19149499 load imb.: force 21.5% Step Time Lambda 19149500 382990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93996e+03 1.22968e+04 3.36297e+01 4.97945e+01 -9.03608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46659e+04 -1.51211e+04 -1.24828e+05 3.14641e+04 -9.33636e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 1.45139e+01 2.04964e-04 DD step 19149999 load imb.: force 18.7% Step Time Lambda 19150000 383000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06917e+03 1.21104e+04 3.66045e+01 6.70577e+01 -9.10158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42326e+04 -1.52053e+04 -1.25170e+05 3.14541e+04 -9.37163e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 5.87581e+01 1.99702e-04 DD step 19150499 load imb.: force 20.4% Step Time Lambda 19150500 383010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02233e+03 1.20217e+04 3.29385e+01 5.78546e+01 -9.08281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43656e+04 -1.51265e+04 -1.25185e+05 3.14411e+04 -9.37443e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 3.02886e+01 2.00963e-04 DD step 19150999 load imb.: force 18.2% Step Time Lambda 19151000 383020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15199e+03 1.24463e+04 2.85700e+01 5.74075e+01 -9.14450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52159e+04 -1.54101e+04 -1.26387e+05 3.13933e+04 -9.49935e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 -5.92469e+01 1.81496e-04 DD step 19151499 load imb.: force 23.7% Step Time Lambda 19151500 383030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00672e+03 1.22956e+04 3.53515e+01 6.10338e+01 -9.12674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48410e+04 -1.51878e+04 -1.25897e+05 3.13292e+04 -9.45683e+04 Temperature Pressure (bar) Constr. rmsd 2.99679e+02 7.65635e+01 2.03350e-04 DD step 19151999 load imb.: force 18.6% Step Time Lambda 19152000 383040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15523e+03 1.21485e+04 3.21716e+01 5.50574e+01 -9.10676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47437e+04 -1.51270e+04 -1.25547e+05 3.15596e+04 -9.39878e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 1.20431e+02 1.81909e-04 DD step 19152499 load imb.: force 18.9% Step Time Lambda 19152500 383050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10311e+03 1.24069e+04 3.94879e+01 6.12490e+01 -9.14111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48759e+04 -1.52916e+04 -1.25968e+05 3.15032e+04 -9.44646e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 -4.98233e+01 2.06090e-04 DD step 19152999 load imb.: force 19.8% Step Time Lambda 19153000 383060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82286e+03 1.21457e+04 3.27273e+01 6.28708e+01 -9.15065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45697e+04 -1.52922e+04 -1.26304e+05 3.06900e+04 -9.56143e+04 Temperature Pressure (bar) Constr. rmsd 2.93565e+02 -3.34295e+01 1.85614e-04 DD step 19153499 load imb.: force 24.6% Step Time Lambda 19153500 383070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11125e+03 1.21792e+04 3.19434e+01 5.05875e+01 -9.06923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48774e+04 -1.51791e+04 -1.25376e+05 3.15657e+04 -9.38103e+04 Temperature Pressure (bar) Constr. rmsd 3.01941e+02 -4.87197e+00 1.96048e-04 DD step 19153999 load imb.: force 21.7% Step Time Lambda 19154000 383080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98280e+03 1.22579e+04 3.91550e+01 5.78899e+01 -9.05196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47494e+04 -1.51643e+04 -1.25096e+05 3.12087e+04 -9.38868e+04 Temperature Pressure (bar) Constr. rmsd 2.98526e+02 1.10061e+01 1.85113e-04 DD step 19154499 load imb.: force 19.3% Step Time Lambda 19154500 383090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81643e+03 1.21811e+04 4.33901e+01 7.65147e+01 -9.13100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45996e+04 -1.52981e+04 -1.26090e+05 3.13604e+04 -9.47298e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 -2.17611e+01 2.04015e-04 DD step 19154999 load imb.: force 20.3% Step Time Lambda 19155000 383100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03191e+03 1.21519e+04 3.43603e+01 7.16438e+01 -9.10612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46604e+04 -1.52552e+04 -1.25687e+05 3.09911e+04 -9.46959e+04 Temperature Pressure (bar) Constr. rmsd 2.96445e+02 6.10097e+01 1.85899e-04 DD step 19155499 load imb.: force 18.5% Step Time Lambda 19155500 383110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04338e+03 1.24003e+04 3.38506e+01 6.99374e+01 -9.07558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50253e+04 -1.52786e+04 -1.25512e+05 3.16487e+04 -9.38635e+04 Temperature Pressure (bar) Constr. rmsd 3.02736e+02 -3.88950e+00 2.08362e-04 DD step 19155999 load imb.: force 20.4% Step Time Lambda 19156000 383120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99869e+03 1.23486e+04 3.01833e+01 7.54034e+01 -9.09872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45908e+04 -1.53414e+04 -1.25467e+05 3.13364e+04 -9.41302e+04 Temperature Pressure (bar) Constr. rmsd 2.99747e+02 -1.33783e+01 1.97482e-04 DD step 19156499 load imb.: force 20.9% Step Time Lambda 19156500 383130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03045e+03 1.22961e+04 2.72411e+01 5.14215e+01 -9.12346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46010e+04 -1.52158e+04 -1.25646e+05 3.13241e+04 -9.43220e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 4.50880e+01 1.93187e-04 DD step 19156999 load imb.: force 16.5% Step Time Lambda 19157000 383140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04803e+03 1.23078e+04 3.55338e+01 6.50288e+01 -9.11126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47947e+04 -1.52419e+04 -1.25693e+05 3.12958e+04 -9.43970e+04 Temperature Pressure (bar) Constr. rmsd 2.99360e+02 -4.12802e+01 1.94596e-04 DD step 19157499 load imb.: force 18.1% Step Time Lambda 19157500 383150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00458e+03 1.23406e+04 4.92470e+01 6.85273e+01 -9.10523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48298e+04 -1.51860e+04 -1.25605e+05 3.10173e+04 -9.45879e+04 Temperature Pressure (bar) Constr. rmsd 2.96695e+02 -3.78601e+01 1.90273e-04 DD step 19157999 load imb.: force 19.6% Step Time Lambda 19158000 383160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07193e+03 1.22988e+04 5.92866e+01 6.07598e+01 -9.08894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47435e+04 -1.52839e+04 -1.25426e+05 3.07958e+04 -9.46302e+04 Temperature Pressure (bar) Constr. rmsd 2.94577e+02 -6.67472e+01 1.94108e-04 DD step 19158499 load imb.: force 18.4% Step Time Lambda 19158500 383170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03697e+03 1.20178e+04 4.98725e+01 6.67128e+01 -9.11946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36236e+04 -1.51843e+04 -1.24831e+05 3.15246e+04 -9.33065e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 -1.11803e+01 1.94956e-04 DD step 19158999 load imb.: force 22.6% Step Time Lambda 19159000 383180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02309e+03 1.21799e+04 3.45617e+01 7.17321e+01 -9.09041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42795e+04 -1.51515e+04 -1.25026e+05 3.10605e+04 -9.39653e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 4.34722e+01 1.92119e-04 DD step 19159499 load imb.: force 19.0% Step Time Lambda 19159500 383190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29087e+03 1.24861e+04 5.40458e+01 8.32146e+01 -9.11438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48079e+04 -1.54356e+04 -1.25473e+05 3.14409e+04 -9.40321e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 -3.10474e+00 1.92617e-04 DD step 19159999 load imb.: force 18.6% Step Time Lambda 19160000 383200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92885e+03 1.23168e+04 2.53043e+01 8.29942e+01 -9.13464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48704e+04 -1.52652e+04 -1.26128e+05 3.12748e+04 -9.48531e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 2.53128e+01 1.92623e-04 DD step 19160499 load imb.: force 18.8% Step Time Lambda 19160500 383210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06448e+03 1.22385e+04 2.77361e+01 6.23263e+01 -9.08255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49332e+04 -1.52339e+04 -1.25600e+05 3.10558e+04 -9.45438e+04 Temperature Pressure (bar) Constr. rmsd 2.97064e+02 2.80153e+01 1.96834e-04 DD step 19160999 load imb.: force 21.2% Step Time Lambda 19161000 383220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23128e+03 1.23571e+04 1.64875e+01 4.81068e+01 -9.07396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49785e+04 -1.53044e+04 -1.25370e+05 3.15440e+04 -9.38256e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 1.88010e+00 2.03290e-04 DD step 19161499 load imb.: force 16.6% Step Time Lambda 19161500 383230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89057e+03 1.22102e+04 2.64343e+01 5.78243e+01 -9.08590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52827e+04 -1.52224e+04 -1.26179e+05 3.13552e+04 -9.48239e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 -3.39297e+00 1.89804e-04 DD step 19161999 load imb.: force 18.2% Step Time Lambda 19162000 383240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08103e+03 1.21392e+04 2.48680e+01 7.07790e+01 -9.09805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44910e+04 -1.52206e+04 -1.25376e+05 3.11197e+04 -9.42565e+04 Temperature Pressure (bar) Constr. rmsd 2.97675e+02 8.59746e+01 1.93813e-04 DD step 19162499 load imb.: force 20.1% Step Time Lambda 19162500 383250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96005e+03 1.22742e+04 2.67793e+01 6.08236e+01 -9.09715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52511e+04 -1.53552e+04 -1.26256e+05 3.12236e+04 -9.50324e+04 Temperature Pressure (bar) Constr. rmsd 2.98669e+02 3.11033e+01 1.83714e-04 DD step 19162999 load imb.: force 18.1% Step Time Lambda 19163000 383260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24071e+03 1.21563e+04 3.95326e+01 5.89387e+01 -9.10416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51031e+04 -1.52853e+04 -1.25935e+05 3.15995e+04 -9.43350e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 5.23771e+01 2.03433e-04 DD step 19163499 load imb.: force 19.5% Step Time Lambda 19163500 383270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06762e+03 1.23491e+04 2.78381e+01 6.47713e+01 -9.10468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45190e+04 -1.52909e+04 -1.25347e+05 3.08058e+04 -9.45416e+04 Temperature Pressure (bar) Constr. rmsd 2.94672e+02 -1.02866e+02 2.00227e-04 DD step 19163999 load imb.: force 19.9% Step Time Lambda 19164000 383280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98718e+03 1.22662e+04 2.37621e+01 8.41726e+01 -9.12642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45275e+04 -1.52157e+04 -1.25646e+05 3.15117e+04 -9.41343e+04 Temperature Pressure (bar) Constr. rmsd 3.01425e+02 -3.75755e+01 1.84590e-04 DD step 19164499 load imb.: force 18.2% Step Time Lambda 19164500 383290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16672e+03 1.20042e+04 3.31508e+01 5.22008e+01 -9.12051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38014e+04 -1.50119e+04 -1.24762e+05 3.14522e+04 -9.33100e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 -8.02784e+01 2.02947e-04 DD step 19164999 load imb.: force 18.0% Step Time Lambda 19165000 383300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07981e+03 1.20318e+04 3.86511e+01 7.95511e+01 -9.06794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42548e+04 -1.49581e+04 -1.24662e+05 3.13402e+04 -9.33223e+04 Temperature Pressure (bar) Constr. rmsd 2.99784e+02 -4.76258e+01 1.86867e-04 DD step 19165499 load imb.: force 20.1% Step Time Lambda 19165500 383310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04492e+03 1.21817e+04 3.08298e+01 6.20027e+01 -9.07724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48684e+04 -1.51786e+04 -1.25500e+05 3.18328e+04 -9.36671e+04 Temperature Pressure (bar) Constr. rmsd 3.04496e+02 9.32048e+01 2.02707e-04 DD step 19165999 load imb.: force 24.1% Step Time Lambda 19166000 383320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02283e+03 1.20469e+04 2.39221e+01 6.23081e+01 -9.04855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48389e+04 -1.52361e+04 -1.25405e+05 3.15912e+04 -9.38133e+04 Temperature Pressure (bar) Constr. rmsd 3.02185e+02 -2.17557e+01 1.96936e-04 DD step 19166499 load imb.: force 22.8% Step Time Lambda 19166500 383330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21189e+03 1.23546e+04 4.68815e+01 4.21228e+01 -9.14546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52044e+04 -1.53536e+04 -1.26357e+05 3.12249e+04 -9.51323e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 3.72503e+01 1.91022e-04 DD step 19166999 load imb.: force 21.4% Step Time Lambda 19167000 383340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21231e+03 1.22634e+04 2.66396e+01 4.51936e+01 -9.13325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44738e+04 -1.52935e+04 -1.25552e+05 3.14609e+04 -9.40913e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 -2.97989e+01 1.90078e-04 DD step 19167499 load imb.: force 20.1% Step Time Lambda 19167500 383350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02722e+03 1.21799e+04 2.11095e+01 7.59012e+01 -9.02852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47093e+04 -1.51758e+04 -1.24866e+05 3.19200e+04 -9.29462e+04 Temperature Pressure (bar) Constr. rmsd 3.05330e+02 9.09061e+01 2.12529e-04 DD step 19167999 load imb.: force 18.8% Step Time Lambda 19168000 383360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05018e+03 1.21056e+04 3.36634e+01 6.95206e+01 -9.15674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43035e+04 -1.52400e+04 -1.25852e+05 3.17558e+04 -9.40960e+04 Temperature Pressure (bar) Constr. rmsd 3.03760e+02 -6.08766e+01 2.00609e-04 DD step 19168499 load imb.: force 21.2% Step Time Lambda 19168500 383370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06853e+03 1.23443e+04 2.76995e+01 6.75309e+01 -9.13512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51695e+04 -1.52385e+04 -1.26251e+05 3.09917e+04 -9.52595e+04 Temperature Pressure (bar) Constr. rmsd 2.96450e+02 1.65587e+01 1.97434e-04 DD step 19168999 load imb.: force 22.7% Step Time Lambda 19169000 383380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08263e+03 1.23808e+04 2.78512e+01 4.20375e+01 -9.13548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48420e+04 -1.54328e+04 -1.26096e+05 3.12080e+04 -9.48883e+04 Temperature Pressure (bar) Constr. rmsd 2.98519e+02 -2.95454e+01 1.97780e-04 DD step 19169499 load imb.: force 23.8% Step Time Lambda 19169500 383390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95246e+03 1.25030e+04 3.84592e+01 3.94767e+01 -9.11293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51276e+04 -1.53707e+04 -1.26094e+05 3.08639e+04 -9.52304e+04 Temperature Pressure (bar) Constr. rmsd 2.95228e+02 -8.86596e+01 1.88710e-04 DD step 19169999 load imb.: force 20.1% Step Time Lambda 19170000 383400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02300e+03 1.23446e+04 4.10319e+01 5.20716e+01 -9.14942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47546e+04 -1.52678e+04 -1.26056e+05 3.15692e+04 -9.44867e+04 Temperature Pressure (bar) Constr. rmsd 3.01975e+02 7.64484e+01 1.99056e-04 DD step 19170499 load imb.: force 20.2% Step Time Lambda 19170500 383410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02038e+03 1.24493e+04 4.01450e+01 6.29907e+01 -9.11256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45472e+04 -1.52664e+04 -1.25366e+05 3.14998e+04 -9.38667e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 3.42093e+01 1.98440e-04 DD step 19170999 load imb.: force 18.4% Step Time Lambda 19171000 383420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11977e+03 1.23634e+04 2.01083e+01 6.32707e+01 -9.10611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51062e+04 -1.52625e+04 -1.25863e+05 3.10213e+04 -9.48420e+04 Temperature Pressure (bar) Constr. rmsd 2.96734e+02 -3.30546e+01 1.95996e-04 DD step 19171499 load imb.: force 20.1% Step Time Lambda 19171500 383430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11317e+03 1.23539e+04 4.58588e+01 4.67547e+01 -9.05411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47791e+04 -1.51561e+04 -1.24917e+05 3.08398e+04 -9.40769e+04 Temperature Pressure (bar) Constr. rmsd 2.94998e+02 2.36594e+00 2.03618e-04 DD step 19171999 load imb.: force 19.4% Step Time Lambda 19172000 383440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09281e+03 1.23461e+04 5.52644e+01 4.72220e+01 -9.15362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46433e+04 -1.52902e+04 -1.25928e+05 3.12165e+04 -9.47118e+04 Temperature Pressure (bar) Constr. rmsd 2.98601e+02 -1.07269e+02 1.98657e-04 DD step 19172499 load imb.: force 21.3% Step Time Lambda 19172500 383450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10010e+03 1.23784e+04 2.58424e+01 6.49157e+01 -9.04938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47484e+04 -1.52751e+04 -1.24948e+05 3.18062e+04 -9.31417e+04 Temperature Pressure (bar) Constr. rmsd 3.04242e+02 2.18585e+01 2.06714e-04 DD step 19172999 load imb.: force 18.8% Step Time Lambda 19173000 383460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94725e+03 1.22100e+04 3.33436e+01 5.52622e+01 -9.06611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40681e+04 -1.51092e+04 -1.24593e+05 3.21798e+04 -9.24127e+04 Temperature Pressure (bar) Constr. rmsd 3.07816e+02 4.75542e+01 1.88993e-04 DD step 19173499 load imb.: force 23.2% Step Time Lambda 19173500 383470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04345e+03 1.19843e+04 5.20365e+01 7.14770e+01 -9.12692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42126e+04 -1.49950e+04 -1.25325e+05 3.15969e+04 -9.37285e+04 Temperature Pressure (bar) Constr. rmsd 3.02240e+02 -5.99466e+00 2.12662e-04 DD step 19173999 load imb.: force 19.1% Step Time Lambda 19174000 383480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03729e+03 1.21686e+04 4.39077e+01 8.11241e+01 -9.08660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46622e+04 -1.51058e+04 -1.25303e+05 3.15864e+04 -9.37167e+04 Temperature Pressure (bar) Constr. rmsd 3.02139e+02 4.33093e+00 1.86313e-04 DD step 19174499 load imb.: force 19.5% Step Time Lambda 19174500 383490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01960e+03 1.21184e+04 3.73092e+01 7.01064e+01 -9.08836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42220e+04 -1.50173e+04 -1.24877e+05 3.15061e+04 -9.33714e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 -1.17254e+02 1.84310e-04 DD step 19174999 load imb.: force 18.6% Step Time Lambda 19175000 383500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11267e+03 1.21929e+04 3.08811e+01 6.77792e+01 -9.10423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38131e+04 -1.51283e+04 -1.24580e+05 3.10957e+04 -9.34838e+04 Temperature Pressure (bar) Constr. rmsd 2.97446e+02 -4.05401e+01 1.88292e-04 DD step 19175499 load imb.: force 17.1% Step Time Lambda 19175500 383510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19942e+03 1.22526e+04 5.01473e+01 1.08881e+02 -9.11741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48827e+04 -1.52566e+04 -1.25702e+05 3.15064e+04 -9.41960e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 -1.72622e+01 1.92177e-04 DD step 19175999 load imb.: force 22.5% Step Time Lambda 19176000 383520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23617e+03 1.22804e+04 3.17380e+01 4.89459e+01 -9.10401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51186e+04 -1.53042e+04 -1.25866e+05 3.11362e+04 -9.47294e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 3.23741e+01 1.95152e-04 DD step 19176499 load imb.: force 20.2% Step Time Lambda 19176500 383530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03325e+03 1.24108e+04 3.33105e+01 7.15956e+01 -9.12500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46379e+04 -1.53077e+04 -1.25647e+05 3.10416e+04 -9.46051e+04 Temperature Pressure (bar) Constr. rmsd 2.96928e+02 -6.70774e+01 1.85060e-04 DD step 19176999 load imb.: force 20.0% Step Time Lambda 19177000 383540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09118e+03 1.21454e+04 3.54500e+01 5.65511e+01 -9.11404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49324e+04 -1.52219e+04 -1.25966e+05 3.15184e+04 -9.44477e+04 Temperature Pressure (bar) Constr. rmsd 3.01489e+02 8.81097e+01 2.01302e-04 DD step 19177499 load imb.: force 19.0% Step Time Lambda 19177500 383550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95039e+03 1.21683e+04 3.57729e+01 6.05825e+01 -9.10679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46383e+04 -1.51386e+04 -1.25630e+05 3.15627e+04 -9.40670e+04 Temperature Pressure (bar) Constr. rmsd 3.01912e+02 -1.75150e+02 1.99543e-04 DD step 19177999 load imb.: force 17.3% Step Time Lambda 19178000 383560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87997e+03 1.20763e+04 4.27512e+01 7.63474e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49121e+04 -1.51779e+04 -1.26248e+05 3.16687e+04 -9.45797e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 1.23851e+01 1.99075e-04 DD step 19178499 load imb.: force 20.0% Step Time Lambda 19178500 383570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00948e+03 1.21940e+04 3.34575e+01 6.75042e+01 -9.13482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41248e+04 -1.51443e+04 -1.25313e+05 3.16514e+04 -9.36614e+04 Temperature Pressure (bar) Constr. rmsd 3.02761e+02 -4.82428e+01 1.95377e-04 DD step 19178999 load imb.: force 17.5% Step Time Lambda 19179000 383580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04223e+03 1.24468e+04 3.56412e+01 7.06077e+01 -9.10493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48622e+04 -1.52715e+04 -1.25588e+05 3.12826e+04 -9.43052e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 -8.55325e+01 2.12541e-04 DD step 19179499 load imb.: force 20.4% Step Time Lambda 19179500 383590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96321e+03 1.21297e+04 4.09587e+01 4.03618e+01 -9.11776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47908e+04 -1.51846e+04 -1.25979e+05 3.14866e+04 -9.44922e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 -2.74634e+01 1.94992e-04 DD step 19179999 load imb.: force 18.0% Step Time Lambda 19180000 383600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34011e+03 1.23045e+04 2.03145e+01 6.75170e+01 -9.17169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49459e+04 -1.53880e+04 -1.26318e+05 3.10474e+04 -9.52709e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 -1.79185e+01 1.93362e-04 DD step 19180499 load imb.: force 19.7% Step Time Lambda 19180500 383610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17170e+03 1.22615e+04 2.35745e+01 6.02755e+01 -9.12508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48872e+04 -1.52555e+04 -1.25877e+05 3.14454e+04 -9.44311e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 -4.39732e+01 1.88266e-04 DD step 19180999 load imb.: force 20.2% Step Time Lambda 19181000 383620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17501e+03 1.22626e+04 4.36490e+01 6.39008e+01 -9.08781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54295e+04 -1.53682e+04 -1.26131e+05 3.15614e+04 -9.45692e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 3.23344e+01 2.04078e-04 DD step 19181499 load imb.: force 16.8% Step Time Lambda 19181500 383630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02787e+03 1.21107e+04 3.85449e+01 7.64754e+01 -9.06339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44159e+04 -1.51546e+04 -1.24951e+05 3.11545e+04 -9.37963e+04 Temperature Pressure (bar) Constr. rmsd 2.98008e+02 -3.07828e+01 1.86633e-04 DD step 19181999 load imb.: force 17.6% Step Time Lambda 19182000 383640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06575e+03 1.22493e+04 4.24171e+01 5.94578e+01 -9.13631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50955e+04 -1.51593e+04 -1.26201e+05 3.16232e+04 -9.45778e+04 Temperature Pressure (bar) Constr. rmsd 3.02491e+02 6.07424e+01 1.99671e-04 DD step 19182499 load imb.: force 20.7% Step Time Lambda 19182500 383650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08648e+03 1.20971e+04 3.88891e+01 6.38393e+01 -9.11343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46313e+04 -1.51115e+04 -1.25591e+05 3.13458e+04 -9.42450e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 -6.56549e+00 1.90004e-04 DD step 19182999 load imb.: force 18.3% Step Time Lambda 19183000 383660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20443e+03 1.22751e+04 2.83076e+01 5.98697e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52694e+04 -1.53791e+04 -1.26164e+05 3.09974e+04 -9.51661e+04 Temperature Pressure (bar) Constr. rmsd 2.96505e+02 2.34629e+00 1.98179e-04 DD step 19183499 load imb.: force 18.0% Step Time Lambda 19183500 383670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15582e+03 1.23863e+04 3.19168e+01 6.41793e+01 -9.12732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48401e+04 -1.52964e+04 -1.25772e+05 3.15044e+04 -9.42672e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 1.16295e+02 2.01075e-04 DD step 19183999 load imb.: force 19.8% Step Time Lambda 19184000 383680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19440e+03 1.20699e+04 3.46648e+01 4.62923e+01 -9.11850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46403e+04 -1.50980e+04 -1.25578e+05 3.18428e+04 -9.37352e+04 Temperature Pressure (bar) Constr. rmsd 3.04592e+02 3.00218e+01 2.04414e-04 DD step 19184499 load imb.: force 20.6% Step Time Lambda 19184500 383690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98978e+03 1.22666e+04 4.21951e+01 7.95318e+01 -9.08724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46748e+04 -1.52516e+04 -1.25421e+05 3.10626e+04 -9.43580e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 2.70433e+01 1.92229e-04 DD step 19184999 load imb.: force 17.8% Step Time Lambda 19185000 383700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06063e+03 1.20024e+04 3.00405e+01 5.62440e+01 -9.14642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47280e+04 -1.51951e+04 -1.26238e+05 3.11282e+04 -9.51098e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 1.36083e+00 1.92074e-04 DD step 19185499 load imb.: force 18.4% Step Time Lambda 19185500 383710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33770e+03 1.19635e+04 3.58844e+01 5.29012e+01 -9.12944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41389e+04 -1.51440e+04 -1.25187e+05 3.13589e+04 -9.38285e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 -3.87447e+01 2.02024e-04 DD step 19185999 load imb.: force 20.5% Step Time Lambda 19186000 383720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12153e+03 1.20612e+04 4.04319e+01 4.97832e+01 -9.09827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42518e+04 -1.51153e+04 -1.25077e+05 3.17800e+04 -9.32970e+04 Temperature Pressure (bar) Constr. rmsd 3.03991e+02 4.52040e+01 2.01462e-04 DD step 19186499 load imb.: force 18.4% Step Time Lambda 19186500 383730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25406e+03 1.19989e+04 2.88648e+01 4.41303e+01 -9.09574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43225e+04 -1.51833e+04 -1.25137e+05 3.15487e+04 -9.35887e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 -4.93007e+01 2.09028e-04 DD step 19186999 load imb.: force 19.5% Step Time Lambda 19187000 383740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04235e+03 1.23941e+04 3.49449e+01 4.65234e+01 -9.11195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47302e+04 -1.52962e+04 -1.25628e+05 3.11632e+04 -9.44648e+04 Temperature Pressure (bar) Constr. rmsd 2.98091e+02 4.84273e+00 1.90178e-04 DD step 19187499 load imb.: force 18.6% Step Time Lambda 19187500 383750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15792e+03 1.23572e+04 4.20859e+01 5.55324e+01 -9.13970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47595e+04 -1.52909e+04 -1.25835e+05 3.11581e+04 -9.46766e+04 Temperature Pressure (bar) Constr. rmsd 2.98043e+02 -3.72598e+01 1.91738e-04 DD step 19187999 load imb.: force 17.9% Step Time Lambda 19188000 383760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07913e+03 1.22459e+04 3.30393e+01 3.74100e+01 -9.08898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52628e+04 -1.53715e+04 -1.26129e+05 3.15781e+04 -9.45505e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 -9.19188e+00 1.87932e-04 DD step 19188499 load imb.: force 20.6% Step Time Lambda 19188500 383770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15155e+03 1.22275e+04 2.67487e+01 5.04749e+01 -9.12482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45207e+04 -1.53758e+04 -1.25688e+05 3.12901e+04 -9.43983e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 -6.84634e+01 1.98966e-04 DD step 19188999 load imb.: force 20.8% Step Time Lambda 19189000 383780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92000e+03 1.21081e+04 2.65262e+01 4.78944e+01 -9.07680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51036e+04 -1.51158e+04 -1.25885e+05 3.14232e+04 -9.44617e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 -5.68591e+01 1.99456e-04 DD step 19189499 load imb.: force 22.9% Step Time Lambda 19189500 383790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96179e+03 1.21015e+04 5.46045e+01 7.21599e+01 -9.06209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51414e+04 -1.53279e+04 -1.25900e+05 3.11568e+04 -9.47434e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 6.05804e+01 1.82655e-04 DD step 19189999 load imb.: force 19.0% Step Time Lambda 19190000 383800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99147e+03 1.23054e+04 4.73659e+01 7.48622e+01 -9.05638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46178e+04 -1.52245e+04 -1.24987e+05 3.16905e+04 -9.32965e+04 Temperature Pressure (bar) Constr. rmsd 3.03135e+02 6.28278e+01 1.98938e-04 DD step 19190499 load imb.: force 21.6% Step Time Lambda 19190500 383810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14377e+03 1.22379e+04 3.63631e+01 7.90404e+01 -9.15202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43250e+04 -1.53042e+04 -1.25652e+05 3.15369e+04 -9.41154e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 -1.44636e+02 1.93661e-04 DD step 19190999 load imb.: force 21.4% Step Time Lambda 19191000 383820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02813e+03 1.22261e+04 3.00257e+01 6.23213e+01 -9.14470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41976e+04 -1.52476e+04 -1.25546e+05 3.15603e+04 -9.39853e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 -9.30084e+01 1.88163e-04 DD step 19191499 load imb.: force 22.8% Step Time Lambda 19191500 383830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20697e+03 1.23933e+04 5.67677e+01 6.15661e+01 -9.15498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49415e+04 -1.54632e+04 -1.26236e+05 3.12794e+04 -9.49565e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 -9.86001e+01 2.00395e-04 DD step 19191999 load imb.: force 22.0% Step Time Lambda 19192000 383840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01655e+03 1.22264e+04 4.79101e+01 5.33290e+01 -9.12504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49214e+04 -1.52591e+04 -1.26087e+05 3.17533e+04 -9.43333e+04 Temperature Pressure (bar) Constr. rmsd 3.03736e+02 -1.65974e+01 1.99560e-04 DD step 19192499 load imb.: force 18.6% Step Time Lambda 19192500 383850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14675e+03 1.21950e+04 2.75240e+01 6.89661e+01 -9.08278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45892e+04 -1.52703e+04 -1.25249e+05 3.11844e+04 -9.40646e+04 Temperature Pressure (bar) Constr. rmsd 2.98294e+02 2.04977e+01 2.02493e-04 DD step 19192999 load imb.: force 18.3% Step Time Lambda 19193000 383860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26049e+03 1.23368e+04 3.13543e+01 8.70888e+01 -9.09974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54791e+04 -1.53280e+04 -1.26089e+05 3.15108e+04 -9.45780e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 7.65109e+00 1.96862e-04 DD step 19193499 load imb.: force 20.9% Step Time Lambda 19193500 383870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95604e+03 1.21329e+04 2.69289e+01 5.49173e+01 -9.11334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46136e+04 -1.52326e+04 -1.25809e+05 3.10503e+04 -9.47584e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 -5.11587e+00 1.88265e-04 DD step 19193999 load imb.: force 22.1% Step Time Lambda 19194000 383880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97322e+03 1.22188e+04 3.14648e+01 7.06794e+01 -9.11091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50376e+04 -1.51456e+04 -1.25998e+05 3.07802e+04 -9.52179e+04 Temperature Pressure (bar) Constr. rmsd 2.94427e+02 4.51211e+01 1.93836e-04 DD step 19194499 load imb.: force 19.0% Step Time Lambda 19194500 383890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96998e+03 1.20135e+04 3.50530e+01 4.48286e+01 -9.07264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43687e+04 -1.51742e+04 -1.25206e+05 3.10083e+04 -9.41977e+04 Temperature Pressure (bar) Constr. rmsd 2.96609e+02 -7.52452e+00 1.79673e-04 DD step 19194999 load imb.: force 20.3% Step Time Lambda 19195000 383900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13257e+03 1.23696e+04 2.72624e+01 5.44524e+01 -9.14902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47287e+04 -1.53391e+04 -1.25974e+05 3.12934e+04 -9.46808e+04 Temperature Pressure (bar) Constr. rmsd 2.99337e+02 2.45398e+01 1.94744e-04 DD step 19195499 load imb.: force 17.9% Step Time Lambda 19195500 383910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94993e+03 1.23181e+04 4.08243e+01 5.25385e+01 -9.06028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45183e+04 -1.51658e+04 -1.24925e+05 3.13657e+04 -9.35598e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 -1.75378e+01 2.06256e-04 DD step 19195999 load imb.: force 20.8% Step Time Lambda 19196000 383920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12782e+03 1.22058e+04 3.76750e+01 6.52452e+01 -9.10988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45669e+04 -1.52767e+04 -1.25506e+05 3.15764e+04 -9.39296e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 9.01345e+00 1.89693e-04 DD step 19196499 load imb.: force 17.8% Step Time Lambda 19196500 383930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02042e+03 1.22863e+04 4.48519e+01 5.10574e+01 -9.12022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51604e+04 -1.52600e+04 -1.26220e+05 3.11898e+04 -9.50302e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 1.36169e+01 2.06216e-04 DD step 19196999 load imb.: force 19.4% Step Time Lambda 19197000 383940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02536e+03 1.25032e+04 4.09758e+01 6.23376e+01 -9.09864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52738e+04 -1.53716e+04 -1.26000e+05 3.15914e+04 -9.44086e+04 Temperature Pressure (bar) Constr. rmsd 3.02187e+02 1.00021e+02 1.97214e-04 DD step 19197499 load imb.: force 19.1% Step Time Lambda 19197500 383950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99146e+03 1.21536e+04 5.17990e+01 5.69931e+01 -9.16015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47205e+04 -1.52172e+04 -1.26285e+05 3.15113e+04 -9.47741e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 -1.10863e+02 1.97002e-04 DD step 19197999 load imb.: force 20.2% Step Time Lambda 19198000 383960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16004e+03 1.23796e+04 5.78734e+01 7.94923e+01 -9.06792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52843e+04 -1.53064e+04 -1.25593e+05 3.21620e+04 -9.34309e+04 Temperature Pressure (bar) Constr. rmsd 3.07645e+02 5.24265e+01 1.98484e-04 DD step 19198499 load imb.: force 20.8% Step Time Lambda 19198500 383970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07030e+03 1.24466e+04 4.27814e+01 5.51053e+01 -9.10499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53167e+04 -1.53837e+04 -1.26136e+05 3.13369e+04 -9.47986e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 4.74337e+01 2.04265e-04 DD step 19198999 load imb.: force 21.3% Step Time Lambda 19199000 383980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11983e+03 1.22089e+04 3.36305e+01 6.80089e+01 -9.09898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44429e+04 -1.52745e+04 -1.25277e+05 3.14968e+04 -9.37800e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 2.10622e+01 2.13692e-04 DD step 19199499 load imb.: force 18.7% Step Time Lambda 19199500 383990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16422e+03 1.22493e+04 3.05806e+01 5.89440e+01 -9.10085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48086e+04 -1.53872e+04 -1.25701e+05 3.12745e+04 -9.44267e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 -4.00167e+01 1.98632e-04 DD step 19199999 load imb.: force 18.8% Step Time Lambda 19200000 384000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10260e+03 1.23095e+04 5.16567e+01 6.93183e+01 -9.04094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54060e+04 -1.53650e+04 -1.25647e+05 3.08859e+04 -9.47614e+04 Temperature Pressure (bar) Constr. rmsd 2.95438e+02 -2.03525e+01 1.89355e-04 DD step 19200499 load imb.: force 19.9% Step Time Lambda 19200500 384010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09757e+03 1.24789e+04 5.68858e+01 6.68266e+01 -9.05416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54848e+04 -1.52914e+04 -1.25618e+05 3.10357e+04 -9.45819e+04 Temperature Pressure (bar) Constr. rmsd 2.96872e+02 -4.78137e+01 1.98968e-04 DD step 19200999 load imb.: force 22.1% Step Time Lambda 19201000 384020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20970e+03 1.23587e+04 5.15009e+01 5.43373e+01 -9.14214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41655e+04 -1.53326e+04 -1.25245e+05 3.04895e+04 -9.47558e+04 Temperature Pressure (bar) Constr. rmsd 2.91647e+02 -3.84924e+01 1.82640e-04 DD step 19201499 load imb.: force 18.9% Step Time Lambda 19201500 384030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14787e+03 1.22958e+04 3.52560e+01 5.71831e+01 -9.12666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47020e+04 -1.52712e+04 -1.25704e+05 3.16027e+04 -9.41010e+04 Temperature Pressure (bar) Constr. rmsd 3.02295e+02 5.12100e+01 1.95990e-04 DD step 19201999 load imb.: force 20.6% Step Time Lambda 19202000 384040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09167e+03 1.22759e+04 3.56741e+01 4.89466e+01 -9.10096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48642e+04 -1.53426e+04 -1.25764e+05 3.13600e+04 -9.44042e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 1.10712e+02 1.98186e-04 DD step 19202499 load imb.: force 18.8% Step Time Lambda 19202500 384050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05395e+03 1.21978e+04 2.93158e+01 6.48349e+01 -9.12904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45544e+04 -1.52684e+04 -1.25767e+05 3.14729e+04 -9.42944e+04 Temperature Pressure (bar) Constr. rmsd 3.01054e+02 4.11994e+01 1.88236e-04 DD step 19202999 load imb.: force 19.3% Step Time Lambda 19203000 384060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25496e+03 1.22611e+04 2.08897e+01 5.94856e+01 -9.18841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44555e+04 -1.52961e+04 -1.26039e+05 3.16009e+04 -9.44384e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 5.03442e+01 1.93410e-04 DD step 19203499 load imb.: force 18.3% Step Time Lambda 19203500 384070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13734e+03 1.20928e+04 2.83094e+01 5.61018e+01 -9.15535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45578e+04 -1.52654e+04 -1.26062e+05 3.13771e+04 -9.46850e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 -8.38317e+01 1.88140e-04 DD step 19203999 load imb.: force 18.6% Step Time Lambda 19204000 384080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13991e+03 1.22713e+04 5.12418e+01 6.53530e+01 -9.12273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46246e+04 -1.53078e+04 -1.25632e+05 3.13276e+04 -9.43043e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 -4.47637e+01 2.03202e-04 DD step 19204499 load imb.: force 20.4% Step Time Lambda 19204500 384090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91702e+03 1.23393e+04 3.92465e+01 6.63702e+01 -9.06317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54213e+04 -1.53212e+04 -1.26012e+05 3.14819e+04 -9.45304e+04 Temperature Pressure (bar) Constr. rmsd 3.01140e+02 3.24902e+01 2.10477e-04 DD step 19204999 load imb.: force 22.3% Step Time Lambda 19205000 384100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19088e+03 1.22562e+04 2.65843e+01 6.42826e+01 -9.14880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45168e+04 -1.53098e+04 -1.25777e+05 3.13034e+04 -9.44733e+04 Temperature Pressure (bar) Constr. rmsd 2.99433e+02 -1.54493e+02 2.06131e-04 DD step 19205499 load imb.: force 16.7% Step Time Lambda 19205500 384110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26474e+03 1.21711e+04 3.69962e+01 7.05214e+01 -9.10619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53875e+04 -1.52698e+04 -1.26176e+05 3.18335e+04 -9.43424e+04 Temperature Pressure (bar) Constr. rmsd 3.04503e+02 6.12271e+01 2.01085e-04 DD step 19205999 load imb.: force 16.6% Step Time Lambda 19206000 384120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09901e+03 1.21568e+04 3.90428e+01 7.39635e+01 -9.13151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44759e+04 -1.52162e+04 -1.25638e+05 3.16492e+04 -9.39892e+04 Temperature Pressure (bar) Constr. rmsd 3.02740e+02 -4.95759e+01 1.97330e-04 DD step 19206499 load imb.: force 20.5% Step Time Lambda 19206500 384130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29216e+03 1.21945e+04 2.59581e+01 6.74255e+01 -9.11469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51511e+04 -1.52879e+04 -1.26006e+05 3.11914e+04 -9.48145e+04 Temperature Pressure (bar) Constr. rmsd 2.98361e+02 -7.69716e+01 1.90859e-04 DD step 19206999 load imb.: force 18.2% Step Time Lambda 19207000 384140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07293e+03 1.22467e+04 3.22845e+01 6.93973e+01 -9.10102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44361e+04 -1.52699e+04 -1.25295e+05 3.14625e+04 -9.38324e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 -5.86165e+01 1.89131e-04 DD step 19207499 load imb.: force 18.8% Step Time Lambda 19207500 384150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88491e+03 1.21013e+04 4.34760e+01 8.10719e+01 -9.11404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42553e+04 -1.51567e+04 -1.25442e+05 3.17410e+04 -9.37006e+04 Temperature Pressure (bar) Constr. rmsd 3.03619e+02 3.60521e+01 2.08365e-04 DD step 19207999 load imb.: force 19.9% Step Time Lambda 19208000 384160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89444e+03 1.22555e+04 3.25000e+01 8.21283e+01 -9.10967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45032e+04 -1.51152e+04 -1.25451e+05 3.14423e+04 -9.40082e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 -4.05816e+01 1.96099e-04 DD step 19208499 load imb.: force 18.1% Step Time Lambda 19208500 384170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17528e+03 1.24072e+04 2.82972e+01 7.97287e+01 -9.16166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44937e+04 -1.53475e+04 -1.25767e+05 3.14545e+04 -9.43128e+04 Temperature Pressure (bar) Constr. rmsd 3.00877e+02 -3.36853e+01 1.99410e-04 DD step 19208999 load imb.: force 22.6% Step Time Lambda 19209000 384180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95399e+03 1.25491e+04 3.54392e+01 5.22272e+01 -9.09554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53301e+04 -1.52305e+04 -1.25925e+05 3.11903e+04 -9.47351e+04 Temperature Pressure (bar) Constr. rmsd 2.98350e+02 -2.92478e+00 1.93106e-04 DD step 19209499 load imb.: force 17.1% Step Time Lambda 19209500 384190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15291e+03 1.23051e+04 3.49907e+01 6.66460e+01 -9.15220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48086e+04 -1.52468e+04 -1.26018e+05 3.16730e+04 -9.43448e+04 Temperature Pressure (bar) Constr. rmsd 3.02968e+02 -6.24200e+01 2.06559e-04 DD step 19209999 load imb.: force 18.9% Step Time Lambda 19210000 384200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88990e+03 1.20628e+04 1.86581e+01 7.66003e+01 -9.06973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49254e+04 -1.50973e+04 -1.25672e+05 3.13128e+04 -9.43592e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 4.05878e+01 1.87857e-04 DD step 19210499 load imb.: force 19.2% Step Time Lambda 19210500 384210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23170e+03 1.21409e+04 2.29947e+01 5.38782e+01 -9.10251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42572e+04 -1.53428e+04 -1.25176e+05 3.14278e+04 -9.37478e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 2.76291e+01 1.87391e-04 DD step 19210999 load imb.: force 19.0% Step Time Lambda 19211000 384220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12212e+03 1.23680e+04 3.44968e+01 7.80209e+01 -9.07672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50034e+04 -1.52495e+04 -1.25417e+05 3.18222e+04 -9.35952e+04 Temperature Pressure (bar) Constr. rmsd 3.04395e+02 1.91343e+01 2.00838e-04 DD step 19211499 load imb.: force 17.3% Step Time Lambda 19211500 384230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97879e+03 1.23344e+04 4.07423e+01 5.53278e+01 -9.10454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.53154e+04 -1.25731e+05 3.09775e+04 -9.47536e+04 Temperature Pressure (bar) Constr. rmsd 2.96315e+02 -1.08031e+02 1.91702e-04 DD step 19211999 load imb.: force 23.2% Step Time Lambda 19212000 384240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99339e+03 1.22165e+04 2.91567e+01 6.31683e+01 -9.10809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47696e+04 -1.52740e+04 -1.25822e+05 3.19063e+04 -9.39160e+04 Temperature Pressure (bar) Constr. rmsd 3.05199e+02 -1.03650e+02 1.98624e-04 DD step 19212499 load imb.: force 19.3% Step Time Lambda 19212500 384250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99842e+03 1.24139e+04 3.57814e+01 4.76347e+01 -9.10001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56284e+04 -1.53256e+04 -1.26458e+05 3.18008e+04 -9.46577e+04 Temperature Pressure (bar) Constr. rmsd 3.04190e+02 1.01814e+02 1.97583e-04 DD step 19212999 load imb.: force 20.2% Step Time Lambda 19213000 384260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25773e+03 1.20029e+04 3.40389e+01 7.55599e+01 -9.13618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45818e+04 -1.52112e+04 -1.25785e+05 3.17481e+04 -9.40365e+04 Temperature Pressure (bar) Constr. rmsd 3.03686e+02 1.23491e+02 1.97371e-04 DD step 19213499 load imb.: force 19.7% Step Time Lambda 19213500 384270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00300e+03 1.23010e+04 2.51341e+01 7.06755e+01 -9.14915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44093e+04 -1.53377e+04 -1.25839e+05 3.14093e+04 -9.44294e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 3.59651e+01 1.98465e-04 DD step 19213999 load imb.: force 22.8% Step Time Lambda 19214000 384280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09290e+03 1.23279e+04 2.55628e+01 4.01673e+01 -9.12873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46277e+04 -1.52516e+04 -1.25680e+05 3.09523e+04 -9.47277e+04 Temperature Pressure (bar) Constr. rmsd 2.96074e+02 -7.61481e+00 2.14839e-04 DD step 19214499 load imb.: force 17.9% Step Time Lambda 19214500 384290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13575e+03 1.23614e+04 1.99621e+01 7.70983e+01 -9.00840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56325e+04 -1.54097e+04 -1.25532e+05 3.17229e+04 -9.38090e+04 Temperature Pressure (bar) Constr. rmsd 3.03445e+02 9.64677e+01 2.05421e-04 DD step 19214999 load imb.: force 19.8% Step Time Lambda 19215000 384300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95820e+03 1.22375e+04 2.06224e+01 7.05785e+01 -9.10812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47592e+04 -1.52612e+04 -1.25815e+05 3.13571e+04 -9.44575e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 -7.74684e+01 1.97628e-04 DD step 19215499 load imb.: force 18.6% Step Time Lambda 19215500 384310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90916e+03 1.21775e+04 3.91834e+01 5.66689e+01 -9.13563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46611e+04 -1.51784e+04 -1.26013e+05 3.16104e+04 -9.44029e+04 Temperature Pressure (bar) Constr. rmsd 3.02369e+02 -6.93106e+01 1.90487e-04 DD step 19215999 load imb.: force 19.1% Step Time Lambda 19216000 384320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99125e+03 1.22699e+04 3.31702e+01 9.51032e+01 -9.12195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53399e+04 -1.53214e+04 -1.26491e+05 3.12977e+04 -9.51937e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 -4.53188e+01 2.03022e-04 DD step 19216499 load imb.: force 18.4% Step Time Lambda 19216500 384330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99855e+03 1.22421e+04 4.02159e+01 6.36844e+01 -9.13663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53520e+04 -1.52265e+04 -1.26600e+05 3.14824e+04 -9.51178e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 3.57896e+01 1.98534e-04 DD step 19216999 load imb.: force 18.7% Step Time Lambda 19217000 384340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13451e+03 1.24348e+04 2.64949e+01 5.94908e+01 -9.16778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51745e+04 -1.54046e+04 -1.26602e+05 3.10118e+04 -9.55897e+04 Temperature Pressure (bar) Constr. rmsd 2.96643e+02 -1.33302e+02 1.89024e-04 DD step 19217499 load imb.: force 17.4% Step Time Lambda 19217500 384350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06374e+03 1.22816e+04 2.75456e+01 7.92389e+01 -9.17825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38643e+04 -1.52161e+04 -1.25411e+05 3.16214e+04 -9.37893e+04 Temperature Pressure (bar) Constr. rmsd 3.02474e+02 -7.98223e+01 1.95234e-04 DD step 19217999 load imb.: force 18.8% Step Time Lambda 19218000 384360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97111e+03 1.22117e+04 3.32371e+01 7.15688e+01 -9.04808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46681e+04 -1.51954e+04 -1.25057e+05 3.17267e+04 -9.33301e+04 Temperature Pressure (bar) Constr. rmsd 3.03481e+02 -6.63144e+01 2.06382e-04 DD step 19218499 load imb.: force 19.2% Step Time Lambda 19218500 384370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18623e+03 1.25630e+04 2.44579e+01 6.78306e+01 -9.12718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49593e+04 -1.54531e+04 -1.25843e+05 3.14484e+04 -9.43942e+04 Temperature Pressure (bar) Constr. rmsd 3.00820e+02 -6.88664e+01 1.94809e-04 DD step 19218999 load imb.: force 18.2% Step Time Lambda 19219000 384380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27347e+03 1.23090e+04 4.09636e+01 5.44040e+01 -9.04026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50890e+04 -1.54024e+04 -1.25216e+05 3.09734e+04 -9.42427e+04 Temperature Pressure (bar) Constr. rmsd 2.96275e+02 2.72266e+01 1.90693e-04 DD step 19219499 load imb.: force 19.6% Step Time Lambda 19219500 384390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21273e+03 1.22168e+04 4.08739e+01 6.28218e+01 -9.12251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47434e+04 -1.52828e+04 -1.25718e+05 3.12241e+04 -9.44940e+04 Temperature Pressure (bar) Constr. rmsd 2.98673e+02 8.36157e+01 2.03039e-04 DD step 19219999 load imb.: force 18.0% Step Time Lambda 19220000 384400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21912e+03 1.21356e+04 3.58177e+01 6.66912e+01 -9.07457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46507e+04 -1.52166e+04 -1.25156e+05 3.12907e+04 -9.38651e+04 Temperature Pressure (bar) Constr. rmsd 2.99311e+02 -3.65986e+01 1.94029e-04 DD step 19220499 load imb.: force 22.7% Step Time Lambda 19220500 384410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89692e+03 1.22907e+04 2.57959e+01 5.84317e+01 -9.08281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48069e+04 -1.52336e+04 -1.25597e+05 3.16362e+04 -9.39607e+04 Temperature Pressure (bar) Constr. rmsd 3.02615e+02 4.49117e-02 1.93000e-04 DD step 19220999 load imb.: force 17.8% Step Time Lambda 19221000 384420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14951e+03 1.21644e+04 3.08602e+01 4.38642e+01 -9.08002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49592e+04 -1.52282e+04 -1.25599e+05 3.17918e+04 -9.38072e+04 Temperature Pressure (bar) Constr. rmsd 3.04104e+02 1.13864e+01 1.91935e-04 DD step 19221499 load imb.: force 20.3% Step Time Lambda 19221500 384430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04448e+03 1.23908e+04 2.75027e+01 7.12915e+01 -9.14535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44290e+04 -1.52299e+04 -1.25578e+05 3.18442e+04 -9.37342e+04 Temperature Pressure (bar) Constr. rmsd 3.04605e+02 -2.70163e+01 2.02646e-04 DD step 19221999 load imb.: force 20.0% Step Time Lambda 19222000 384440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08897e+03 1.23477e+04 3.57099e+01 6.46158e+01 -9.11395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46179e+04 -1.52171e+04 -1.25438e+05 3.17068e+04 -9.37307e+04 Temperature Pressure (bar) Constr. rmsd 3.03291e+02 6.50998e+00 1.89997e-04 DD step 19222499 load imb.: force 21.7% Step Time Lambda 19222500 384450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04849e+03 1.19658e+04 6.75563e+01 4.22536e+01 -9.13683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43573e+04 -1.50476e+04 -1.25649e+05 3.18418e+04 -9.38072e+04 Temperature Pressure (bar) Constr. rmsd 3.04582e+02 1.87397e+01 1.96939e-04 DD step 19222999 load imb.: force 17.8% Step Time Lambda 19223000 384460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00972e+03 1.22285e+04 5.27158e+01 6.62520e+01 -9.16447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47277e+04 -1.53368e+04 -1.26352e+05 3.17363e+04 -9.46158e+04 Temperature Pressure (bar) Constr. rmsd 3.03573e+02 -4.90568e+01 2.06216e-04 DD step 19223499 load imb.: force 18.8% Step Time Lambda 19223500 384470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04372e+03 1.23957e+04 3.34488e+01 6.73633e+01 -9.10825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48691e+04 -1.53501e+04 -1.25761e+05 3.15306e+04 -9.42309e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 -4.18243e+01 1.99176e-04 DD step 19223999 load imb.: force 18.6% Step Time Lambda 19224000 384480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09580e+03 1.22905e+04 4.23041e+01 6.03718e+01 -9.11366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49043e+04 -1.53274e+04 -1.25879e+05 3.13796e+04 -9.44996e+04 Temperature Pressure (bar) Constr. rmsd 3.00161e+02 -1.05180e+01 1.92879e-04 DD step 19224499 load imb.: force 19.5% Step Time Lambda 19224500 384490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11240e+03 1.23156e+04 2.73261e+01 7.28496e+01 -9.07913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52850e+04 -1.52972e+04 -1.25845e+05 3.14248e+04 -9.44206e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 1.04584e+02 2.05033e-04 DD step 19224999 load imb.: force 17.7% Step Time Lambda 19225000 384500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13514e+03 1.21491e+04 3.40184e+01 7.03342e+01 -9.11299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42677e+04 -1.51706e+04 -1.25180e+05 3.17704e+04 -9.34093e+04 Temperature Pressure (bar) Constr. rmsd 3.03899e+02 2.00951e+01 1.89814e-04 DD step 19225499 load imb.: force 19.4% Step Time Lambda 19225500 384510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01625e+03 1.21975e+04 2.32536e+01 6.41678e+01 -9.17112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43669e+04 -1.52699e+04 -1.26047e+05 3.16956e+04 -9.43514e+04 Temperature Pressure (bar) Constr. rmsd 3.03184e+02 -1.56063e+02 2.00910e-04 DD step 19225999 load imb.: force 19.9% Step Time Lambda 19226000 384520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88668e+03 1.23564e+04 3.27554e+01 4.35630e+01 -9.12666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50227e+04 -1.52580e+04 -1.26228e+05 3.17563e+04 -9.44716e+04 Temperature Pressure (bar) Constr. rmsd 3.03764e+02 -7.19013e+01 2.02517e-04 DD step 19226499 load imb.: force 18.5% Step Time Lambda 19226500 384530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06414e+03 1.22562e+04 3.92988e+01 5.24126e+01 -9.12728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48712e+04 -1.51532e+04 -1.25885e+05 3.17913e+04 -9.40938e+04 Temperature Pressure (bar) Constr. rmsd 3.04100e+02 4.99154e+01 2.04063e-04 DD step 19226999 load imb.: force 16.8% Step Time Lambda 19227000 384540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05090e+03 1.22903e+04 3.58098e+01 4.89772e+01 -9.16261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46169e+04 -1.53643e+04 -1.26181e+05 3.19036e+04 -9.42777e+04 Temperature Pressure (bar) Constr. rmsd 3.05173e+02 1.25998e+01 2.05952e-04 DD step 19227499 load imb.: force 20.6% Step Time Lambda 19227500 384550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06865e+03 1.21930e+04 3.00181e+01 6.97653e+01 -9.05389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50392e+04 -1.53525e+04 -1.25569e+05 3.13296e+04 -9.42394e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 6.31178e+01 1.90487e-04 DD step 19227999 load imb.: force 18.7% Step Time Lambda 19228000 384560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03788e+03 1.24314e+04 3.82265e+01 5.71935e+01 -9.12513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51650e+04 -1.54323e+04 -1.26284e+05 3.11447e+04 -9.51392e+04 Temperature Pressure (bar) Constr. rmsd 2.97914e+02 -1.27471e+02 2.01519e-04 DD step 19228499 load imb.: force 17.9% Step Time Lambda 19228500 384570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17667e+03 1.21584e+04 4.21409e+01 4.36712e+01 -9.10289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44773e+04 -1.52777e+04 -1.25363e+05 3.10290e+04 -9.43341e+04 Temperature Pressure (bar) Constr. rmsd 2.96807e+02 -1.45304e+01 1.99646e-04 DD step 19228999 load imb.: force 19.2% Step Time Lambda 19229000 384580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09238e+03 1.24593e+04 4.64928e+01 8.94197e+01 -9.11698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57438e+04 -1.53875e+04 -1.26613e+05 3.15639e+04 -9.50495e+04 Temperature Pressure (bar) Constr. rmsd 3.01924e+02 1.81217e+01 2.06309e-04 DD step 19229499 load imb.: force 19.2% Step Time Lambda 19229500 384590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11554e+03 1.22158e+04 3.16018e+01 6.06935e+01 -9.14153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48089e+04 -1.53379e+04 -1.26138e+05 3.11456e+04 -9.49928e+04 Temperature Pressure (bar) Constr. rmsd 2.97923e+02 -8.52723e+01 1.86786e-04 DD step 19229999 load imb.: force 16.8% Step Time Lambda 19230000 384600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90924e+03 1.21620e+04 3.82783e+01 4.38952e+01 -9.11612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49734e+04 -1.51858e+04 -1.26167e+05 3.12587e+04 -9.49083e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 -1.32721e+01 2.07849e-04 DD step 19230499 load imb.: force 17.6% Step Time Lambda 19230500 384610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01128e+03 1.24897e+04 2.28438e+01 7.09269e+01 -9.08918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54047e+04 -1.53508e+04 -1.26052e+05 3.13627e+04 -9.46898e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 2.55427e+01 1.96182e-04 DD step 19230999 load imb.: force 20.8% Step Time Lambda 19231000 384620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97627e+03 1.23330e+04 2.75775e+01 5.77774e+01 -9.09978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45014e+04 -1.51909e+04 -1.25295e+05 3.15479e+04 -9.37476e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 -8.42171e+01 2.04973e-04 DD step 19231499 load imb.: force 18.6% Step Time Lambda 19231500 384630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96777e+03 1.22580e+04 4.62748e+01 8.74401e+01 -9.08943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47146e+04 -1.50853e+04 -1.25335e+05 3.10780e+04 -9.42567e+04 Temperature Pressure (bar) Constr. rmsd 2.97276e+02 -1.16716e+02 1.86350e-04 DD step 19231999 load imb.: force 18.2% Step Time Lambda 19232000 384640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05905e+03 1.22984e+04 3.09808e+01 6.05751e+01 -9.15106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46539e+04 -1.53261e+04 -1.26042e+05 3.15930e+04 -9.44486e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 4.44515e+01 2.11391e-04 DD step 19232499 load imb.: force 18.3% Step Time Lambda 19232500 384650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97793e+03 1.22346e+04 3.46642e+01 9.17191e+01 -9.15005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45035e+04 -1.51618e+04 -1.25827e+05 3.18586e+04 -9.39683e+04 Temperature Pressure (bar) Constr. rmsd 3.04743e+02 -7.92363e+01 1.99201e-04 DD step 19232999 load imb.: force 20.1% Step Time Lambda 19233000 384660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23215e+03 1.23848e+04 4.13228e+01 6.61857e+01 -9.04695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47067e+04 -1.54182e+04 -1.24870e+05 3.16232e+04 -9.32467e+04 Temperature Pressure (bar) Constr. rmsd 3.02491e+02 -5.56428e+01 1.96079e-04 DD step 19233499 load imb.: force 21.0% Step Time Lambda 19233500 384670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01595e+03 1.19631e+04 3.01893e+01 6.90837e+01 -9.12169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38805e+04 -1.51144e+04 -1.25133e+05 3.07681e+04 -9.43653e+04 Temperature Pressure (bar) Constr. rmsd 2.94312e+02 2.74727e+01 1.93217e-04 DD step 19233999 load imb.: force 19.9% Step Time Lambda 19234000 384680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04735e+03 1.23196e+04 3.73898e+01 6.55826e+01 -9.09007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55788e+04 -1.54185e+04 -1.26428e+05 3.15038e+04 -9.49243e+04 Temperature Pressure (bar) Constr. rmsd 3.01349e+02 1.27558e+01 1.99746e-04 DD step 19234499 load imb.: force 19.8% Step Time Lambda 19234500 384690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02025e+03 1.23024e+04 4.48724e+01 6.27301e+01 -9.12656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49571e+04 -1.52697e+04 -1.26062e+05 3.13258e+04 -9.47363e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 -3.92234e+01 2.02396e-04 DD step 19234999 load imb.: force 20.0% Step Time Lambda 19235000 384700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11663e+03 1.23700e+04 2.46232e+01 3.72842e+01 -9.10310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49023e+04 -1.51852e+04 -1.25570e+05 3.12339e+04 -9.43361e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 3.67569e+01 1.96230e-04 DD step 19235499 load imb.: force 17.7% Step Time Lambda 19235500 384710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13045e+03 1.23431e+04 1.91635e+01 5.06135e+01 -9.14715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46855e+04 -1.52945e+04 -1.25908e+05 3.20812e+04 -9.38270e+04 Temperature Pressure (bar) Constr. rmsd 3.06872e+02 -4.43486e+01 2.14708e-04 DD step 19235999 load imb.: force 19.9% Step Time Lambda 19236000 384720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09451e+03 1.24565e+04 3.79148e+01 5.87525e+01 -9.04878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57749e+04 -1.54103e+04 -1.26025e+05 3.17703e+04 -9.42550e+04 Temperature Pressure (bar) Constr. rmsd 3.03899e+02 4.78430e+01 2.01767e-04 DD step 19236499 load imb.: force 20.1% Step Time Lambda 19236500 384730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10715e+03 1.21950e+04 2.39738e+01 5.93174e+01 -9.08555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49519e+04 -1.52795e+04 -1.25701e+05 3.17022e+04 -9.39993e+04 Temperature Pressure (bar) Constr. rmsd 3.03247e+02 4.32435e+01 2.02840e-04 DD step 19236999 load imb.: force 19.3% Step Time Lambda 19237000 384740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15027e+03 1.24941e+04 3.35046e+01 8.85075e+01 -9.07561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52651e+04 -1.54149e+04 -1.25670e+05 3.19293e+04 -9.37405e+04 Temperature Pressure (bar) Constr. rmsd 3.05419e+02 1.29051e+01 2.10698e-04 DD step 19237499 load imb.: force 19.5% Step Time Lambda 19237500 384750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90776e+03 1.22815e+04 2.66736e+01 7.45037e+01 -9.05788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50386e+04 -1.51674e+04 -1.25494e+05 3.14426e+04 -9.40517e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 7.39027e+00 1.95328e-04 DD step 19237999 load imb.: force 21.8% Step Time Lambda 19238000 384760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98568e+03 1.22212e+04 2.97919e+01 6.93501e+01 -9.16928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46683e+04 -1.52147e+04 -1.26270e+05 3.14992e+04 -9.47707e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 4.91217e+01 1.98279e-04 DD step 19238499 load imb.: force 17.3% Step Time Lambda 19238500 384770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07240e+03 1.25014e+04 3.11904e+01 5.02774e+01 -9.09211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53800e+04 -1.53355e+04 -1.25981e+05 3.15357e+04 -9.44456e+04 Temperature Pressure (bar) Constr. rmsd 3.01654e+02 -3.13134e+00 1.92272e-04 DD step 19238999 load imb.: force 18.9% Step Time Lambda 19239000 384780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12517e+03 1.21892e+04 3.94760e+01 5.82349e+01 -9.11148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46017e+04 -1.51207e+04 -1.25425e+05 3.12982e+04 -9.41270e+04 Temperature Pressure (bar) Constr. rmsd 2.99382e+02 6.45687e+01 1.87198e-04 DD step 19239499 load imb.: force 19.5% Step Time Lambda 19239500 384790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07143e+03 1.21588e+04 2.41176e+01 7.56261e+01 -9.07315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44259e+04 -1.51018e+04 -1.24929e+05 3.11711e+04 -9.37580e+04 Temperature Pressure (bar) Constr. rmsd 2.98167e+02 -5.20130e+01 2.06230e-04 DD step 19239999 load imb.: force 20.3% Step Time Lambda 19240000 384800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00353e+03 1.24382e+04 2.62073e+01 4.09161e+01 -9.13001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47820e+04 -1.53716e+04 -1.25945e+05 3.15233e+04 -9.44215e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 -1.25856e+01 1.96379e-04 DD step 19240499 load imb.: force 18.1% Step Time Lambda 19240500 384810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09058e+03 1.24478e+04 2.98521e+01 7.47326e+01 -9.01981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60053e+04 -1.54200e+04 -1.25980e+05 3.17276e+04 -9.42527e+04 Temperature Pressure (bar) Constr. rmsd 3.03490e+02 3.73889e+01 2.00738e-04 DD step 19240999 load imb.: force 18.8% Step Time Lambda 19241000 384820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04321e+03 1.19669e+04 2.40160e+01 8.30344e+01 -9.10925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42919e+04 -1.52084e+04 -1.25476e+05 3.16870e+04 -9.37887e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 4.85278e+01 1.87441e-04 DD step 19241499 load imb.: force 17.0% Step Time Lambda 19241500 384830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10138e+03 1.24543e+04 2.55191e+01 8.12271e+01 -9.04155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49633e+04 -1.52693e+04 -1.24986e+05 3.07835e+04 -9.42022e+04 Temperature Pressure (bar) Constr. rmsd 2.94459e+02 -1.88132e-01 1.84293e-04 DD step 19241999 load imb.: force 19.9% Step Time Lambda 19242000 384840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07765e+03 1.22281e+04 3.04134e+01 6.37005e+01 -9.08940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47777e+04 -1.52946e+04 -1.25566e+05 3.18010e+04 -9.37655e+04 Temperature Pressure (bar) Constr. rmsd 3.04192e+02 1.25008e+02 2.04440e-04 DD step 19242499 load imb.: force 18.3% Step Time Lambda 19242500 384850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92730e+03 1.21537e+04 2.71028e+01 5.13926e+01 -9.10132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47444e+04 -1.52335e+04 -1.25832e+05 3.13520e+04 -9.44797e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 8.18220e+01 1.93838e-04 DD step 19242999 load imb.: force 19.7% Step Time Lambda 19243000 384860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86433e+03 1.23742e+04 2.39205e+01 4.33898e+01 -9.06732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51375e+04 -1.51904e+04 -1.25695e+05 3.12520e+04 -9.44433e+04 Temperature Pressure (bar) Constr. rmsd 2.98941e+02 -3.95282e+01 2.08924e-04 DD step 19243499 load imb.: force 18.3% Step Time Lambda 19243500 384870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15791e+03 1.19777e+04 1.90966e+01 5.48394e+01 -9.08167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41823e+04 -1.52456e+04 -1.25035e+05 3.12576e+04 -9.37775e+04 Temperature Pressure (bar) Constr. rmsd 2.98994e+02 2.55648e+01 1.88795e-04 DD step 19243999 load imb.: force 20.6% Step Time Lambda 19244000 384880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06441e+03 1.21583e+04 4.58427e+01 4.15678e+01 -9.08249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46984e+04 -1.52301e+04 -1.25443e+05 3.14925e+04 -9.39508e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 5.09174e+01 1.95367e-04 DD step 19244499 load imb.: force 23.5% Step Time Lambda 19244500 384890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14668e+03 1.23822e+04 4.45580e+01 7.10919e+01 -9.11225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48012e+04 -1.53483e+04 -1.25628e+05 3.10118e+04 -9.46157e+04 Temperature Pressure (bar) Constr. rmsd 2.96643e+02 -1.22273e+01 1.99374e-04 DD step 19244999 load imb.: force 18.1% Step Time Lambda 19245000 384900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08705e+03 1.20925e+04 1.95831e+01 6.35461e+01 -9.10305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46328e+04 -1.53374e+04 -1.25738e+05 3.17985e+04 -9.39396e+04 Temperature Pressure (bar) Constr. rmsd 3.04168e+02 5.45029e+00 2.05494e-04 DD step 19245499 load imb.: force 20.1% Step Time Lambda 19245500 384910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15734e+03 1.25431e+04 2.59166e+01 4.94044e+01 -9.09141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53752e+04 -1.55621e+04 -1.26076e+05 3.15699e+04 -9.45058e+04 Temperature Pressure (bar) Constr. rmsd 3.01981e+02 3.89271e+01 1.93858e-04 DD step 19245999 load imb.: force 21.9% Step Time Lambda 19246000 384920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94192e+03 1.22500e+04 4.89028e+01 5.95585e+01 -9.10444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50249e+04 -1.52216e+04 -1.25991e+05 3.17847e+04 -9.42058e+04 Temperature Pressure (bar) Constr. rmsd 3.04036e+02 3.34347e+01 1.99982e-04 DD step 19246499 load imb.: force 18.3% Step Time Lambda 19246500 384930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92240e+03 1.22051e+04 2.41705e+01 4.08854e+01 -9.09627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50101e+04 -1.51885e+04 -1.25969e+05 3.14153e+04 -9.45535e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 3.01664e+01 2.02749e-04 DD step 19246999 load imb.: force 20.4% Step Time Lambda 19247000 384940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09619e+03 1.22293e+04 3.53527e+01 5.16210e+01 -9.10546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48282e+04 -1.53717e+04 -1.25842e+05 3.17111e+04 -9.41309e+04 Temperature Pressure (bar) Constr. rmsd 3.03332e+02 -4.03451e+01 1.99485e-04 DD step 19247499 load imb.: force 17.7% Step Time Lambda 19247500 384950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94552e+03 1.21692e+04 4.12373e+01 6.13517e+01 -9.11998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45751e+04 -1.52115e+04 -1.25769e+05 3.14370e+04 -9.43321e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 -1.89826e+02 1.96628e-04 DD step 19247999 load imb.: force 19.3% Step Time Lambda 19248000 384960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07228e+03 1.22265e+04 2.80634e+01 3.76824e+01 -9.08042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56848e+04 -1.53159e+04 -1.26440e+05 3.14947e+04 -9.49457e+04 Temperature Pressure (bar) Constr. rmsd 3.01262e+02 3.55107e+01 2.00497e-04 DD step 19248499 load imb.: force 19.7% Step Time Lambda 19248500 384970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18330e+03 1.23817e+04 3.94219e+01 8.17591e+01 -9.07573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52259e+04 -1.54050e+04 -1.25702e+05 3.12258e+04 -9.44761e+04 Temperature Pressure (bar) Constr. rmsd 2.98690e+02 4.16387e+01 2.01379e-04 DD step 19248999 load imb.: force 17.3% Step Time Lambda 19249000 384980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20783e+03 1.24237e+04 2.19847e+01 6.07343e+01 -9.12378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50279e+04 -1.54993e+04 -1.26051e+05 3.11957e+04 -9.48550e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 -2.71734e+01 1.94809e-04 DD step 19249499 load imb.: force 18.7% Step Time Lambda 19249500 384990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03384e+03 1.23852e+04 4.48571e+01 6.83856e+01 -9.14460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44972e+04 -1.52861e+04 -1.25697e+05 3.13354e+04 -9.43616e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 -2.68935e+01 1.91074e-04 DD step 19249999 load imb.: force 17.8% Step Time Lambda 19250000 385000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04969e+03 1.24273e+04 2.40272e+01 6.38841e+01 -9.10676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51006e+04 -1.53569e+04 -1.25960e+05 3.12304e+04 -9.47298e+04 Temperature Pressure (bar) Constr. rmsd 2.98734e+02 -4.56700e+01 1.97418e-04 DD step 19250499 load imb.: force 21.1% Step Time Lambda 19250500 385010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04370e+03 1.24269e+04 3.49660e+01 5.92882e+01 -9.08619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48147e+04 -1.53049e+04 -1.25417e+05 3.16575e+04 -9.37592e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 -1.81139e+01 2.02626e-04 DD step 19250999 load imb.: force 22.1% Step Time Lambda 19251000 385020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96089e+03 1.20610e+04 2.54583e+01 5.96980e+01 -9.04582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48050e+04 -1.51386e+04 -1.25295e+05 3.14138e+04 -9.38809e+04 Temperature Pressure (bar) Constr. rmsd 3.00489e+02 1.88157e+01 2.03744e-04 DD step 19251499 load imb.: force 19.5% Step Time Lambda 19251500 385030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10894e+03 1.24176e+04 4.15891e+01 8.30960e+01 -9.10205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56440e+04 -1.54358e+04 -1.26449e+05 3.16517e+04 -9.47973e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 3.57038e+01 1.99674e-04 DD step 19251999 load imb.: force 17.9% Step Time Lambda 19252000 385040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99987e+03 1.21716e+04 4.58183e+01 7.78397e+01 -9.11936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50113e+04 -1.52014e+04 -1.26111e+05 3.10742e+04 -9.50370e+04 Temperature Pressure (bar) Constr. rmsd 2.97240e+02 9.81217e+01 1.88829e-04 DD step 19252499 load imb.: force 21.8% Step Time Lambda 19252500 385050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16958e+03 1.22102e+04 4.47079e+01 5.81105e+01 -9.15842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51541e+04 -1.53714e+04 -1.26627e+05 3.18049e+04 -9.48223e+04 Temperature Pressure (bar) Constr. rmsd 3.04229e+02 -5.07387e+01 1.96371e-04 DD step 19252999 load imb.: force 17.3% Step Time Lambda 19253000 385060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03554e+03 1.23416e+04 2.51938e+01 8.11065e+01 -9.11343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45497e+04 -1.52694e+04 -1.25470e+05 3.11392e+04 -9.43308e+04 Temperature Pressure (bar) Constr. rmsd 2.97861e+02 8.16800e+00 2.07193e-04 DD step 19253499 load imb.: force 23.2% Step Time Lambda 19253500 385070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14476e+03 1.22349e+04 3.78370e+01 7.11356e+01 -9.18998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48604e+04 -1.53293e+04 -1.26601e+05 3.15209e+04 -9.50799e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 -1.15752e+00 2.03064e-04 DD step 19253999 load imb.: force 18.4% Step Time Lambda 19254000 385080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14260e+03 1.22269e+04 2.98107e+01 4.11705e+01 -9.15150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48164e+04 -1.52662e+04 -1.26157e+05 3.13417e+04 -9.48155e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 -5.77791e+01 1.91956e-04 DD step 19254499 load imb.: force 20.2% Step Time Lambda 19254500 385090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05715e+03 1.22849e+04 2.90894e+01 5.53034e+01 -9.11629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51418e+04 -1.52830e+04 -1.26161e+05 3.12540e+04 -9.49072e+04 Temperature Pressure (bar) Constr. rmsd 2.98960e+02 -1.99992e+01 1.88152e-04 DD step 19254999 load imb.: force 19.9% Step Time Lambda 19255000 385100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02975e+03 1.23015e+04 2.16572e+01 8.35750e+01 -9.13573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50654e+04 -1.52531e+04 -1.26239e+05 3.10192e+04 -9.52200e+04 Temperature Pressure (bar) Constr. rmsd 2.96714e+02 2.98197e+01 1.90817e-04 DD step 19255499 load imb.: force 19.7% Step Time Lambda 19255500 385110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08331e+03 1.25073e+04 4.14894e+01 5.14786e+01 -9.11526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51903e+04 -1.54250e+04 -1.26084e+05 3.17016e+04 -9.43827e+04 Temperature Pressure (bar) Constr. rmsd 3.03241e+02 -9.10535e+01 1.95167e-04 DD step 19255999 load imb.: force 18.0% Step Time Lambda 19256000 385120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16670e+03 1.24166e+04 4.69537e+01 5.08860e+01 -9.13761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51587e+04 -1.54831e+04 -1.26337e+05 3.09272e+04 -9.54095e+04 Temperature Pressure (bar) Constr. rmsd 2.95834e+02 3.39236e+01 1.92213e-04 DD step 19256499 load imb.: force 18.9% Step Time Lambda 19256500 385130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03910e+03 1.23084e+04 3.94781e+01 5.56140e+01 -9.11149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51732e+04 -1.54396e+04 -1.26285e+05 3.09037e+04 -9.53814e+04 Temperature Pressure (bar) Constr. rmsd 2.95609e+02 -1.36788e+01 1.92754e-04 DD step 19256999 load imb.: force 19.1% Step Time Lambda 19257000 385140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02857e+03 1.22940e+04 2.68097e+01 5.52181e+01 -9.06976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48137e+04 -1.53367e+04 -1.25443e+05 3.13704e+04 -9.40730e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 -1.65531e+01 2.09183e-04 DD step 19257499 load imb.: force 17.6% Step Time Lambda 19257500 385150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25548e+03 1.21052e+04 3.42252e+01 7.58866e+01 -9.10191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51835e+04 -1.53420e+04 -1.26074e+05 3.15037e+04 -9.45701e+04 Temperature Pressure (bar) Constr. rmsd 3.01348e+02 5.01032e+01 1.92718e-04 DD step 19257999 load imb.: force 19.0% Step Time Lambda 19258000 385160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09883e+03 1.21603e+04 3.23906e+01 7.00022e+01 -9.06650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51171e+04 -1.52746e+04 -1.25695e+05 3.11302e+04 -9.45650e+04 Temperature Pressure (bar) Constr. rmsd 2.97775e+02 -4.55966e+00 1.97824e-04 DD step 19258499 load imb.: force 18.6% Step Time Lambda 19258500 385170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94240e+03 1.21806e+04 4.53949e+01 6.15483e+01 -9.07541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49384e+04 -1.52584e+04 -1.25721e+05 3.14156e+04 -9.43054e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 2.49369e+01 1.95772e-04 DD step 19258999 load imb.: force 18.1% Step Time Lambda 19259000 385180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05570e+03 1.21294e+04 2.67389e+01 5.96884e+01 -9.09501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48801e+04 -1.50872e+04 -1.25646e+05 3.18576e+04 -9.37882e+04 Temperature Pressure (bar) Constr. rmsd 3.04733e+02 8.25852e+01 2.04497e-04 DD step 19259499 load imb.: force 19.7% Step Time Lambda 19259500 385190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83660e+03 1.21523e+04 2.98007e+01 7.36830e+01 -9.09244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48591e+04 -1.52546e+04 -1.25946e+05 3.17205e+04 -9.42252e+04 Temperature Pressure (bar) Constr. rmsd 3.03422e+02 1.04824e+02 2.04238e-04 DD step 19259999 load imb.: force 21.7% Step Time Lambda 19260000 385200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23981e+03 1.24244e+04 4.18192e+01 6.03152e+01 -9.09823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56290e+04 -1.54601e+04 -1.26305e+05 3.14967e+04 -9.48084e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 1.21859e+01 1.89823e-04 DD step 19260499 load imb.: force 22.5% Step Time Lambda 19260500 385210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97150e+03 1.21092e+04 3.25997e+01 6.14727e+01 -9.11245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49403e+04 -1.52905e+04 -1.26181e+05 3.14042e+04 -9.47763e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 -1.71163e+01 2.14769e-04 DD step 19260999 load imb.: force 20.8% Step Time Lambda 19261000 385220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17299e+03 1.21998e+04 2.76470e+01 5.49584e+01 -9.16985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46044e+04 -1.52846e+04 -1.26132e+05 3.13600e+04 -9.47721e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 -2.62867e+01 1.98235e-04 DD step 19261499 load imb.: force 18.5% Step Time Lambda 19261500 385230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18030e+03 1.22232e+04 3.85938e+01 4.96723e+01 -9.16977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49599e+04 -1.52469e+04 -1.26413e+05 3.12476e+04 -9.51651e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 6.55364e+01 1.89550e-04 DD step 19261999 load imb.: force 19.6% Step Time Lambda 19262000 385240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08491e+03 1.22815e+04 2.77932e+01 6.42172e+01 -9.11574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48451e+04 -1.52382e+04 -1.25782e+05 3.15096e+04 -9.42726e+04 Temperature Pressure (bar) Constr. rmsd 3.01405e+02 -4.67457e+01 1.92632e-04 DD step 19262499 load imb.: force 27.0% Step Time Lambda 19262500 385250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98372e+03 1.22562e+04 3.62687e+01 4.25233e+01 -9.03210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51953e+04 -1.53665e+04 -1.25564e+05 3.18001e+04 -9.37640e+04 Temperature Pressure (bar) Constr. rmsd 3.04184e+02 -5.65051e+00 1.90001e-04 DD step 19262999 load imb.: force 19.9% Step Time Lambda 19263000 385260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01538e+03 1.20850e+04 3.22414e+01 5.49247e+01 -9.09104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47651e+04 -1.53158e+04 -1.25804e+05 3.15704e+04 -9.42335e+04 Temperature Pressure (bar) Constr. rmsd 3.01986e+02 1.25170e+01 1.97805e-04 DD step 19263499 load imb.: force 19.8% Step Time Lambda 19263500 385270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94570e+03 1.23444e+04 2.38029e+01 6.29831e+01 -9.11082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52384e+04 -1.52878e+04 -1.26258e+05 3.15449e+04 -9.47127e+04 Temperature Pressure (bar) Constr. rmsd 3.01742e+02 5.59107e+00 1.96362e-04 DD step 19263999 load imb.: force 19.3% Step Time Lambda 19264000 385280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07780e+03 1.21781e+04 2.60405e+01 7.34381e+01 -9.10534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46311e+04 -1.53019e+04 -1.25631e+05 3.16560e+04 -9.39750e+04 Temperature Pressure (bar) Constr. rmsd 3.02805e+02 -4.18324e+01 1.98781e-04 DD step 19264499 load imb.: force 20.6% Step Time Lambda 19264500 385290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89523e+03 1.22709e+04 2.16370e+01 6.87501e+01 -9.14051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45604e+04 -1.51407e+04 -1.25850e+05 3.16188e+04 -9.42309e+04 Temperature Pressure (bar) Constr. rmsd 3.02450e+02 5.70414e+01 1.94255e-04 DD step 19264999 load imb.: force 19.5% Step Time Lambda 19265000 385300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99331e+03 1.24511e+04 3.12601e+01 5.79396e+01 -9.07090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47846e+04 -1.51922e+04 -1.25152e+05 3.14071e+04 -9.37450e+04 Temperature Pressure (bar) Constr. rmsd 3.00424e+02 -6.50610e+01 1.99398e-04 DD step 19265499 load imb.: force 20.0% Step Time Lambda 19265500 385310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19854e+03 1.22602e+04 3.62990e+01 4.97721e+01 -9.14696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43883e+04 -1.52423e+04 -1.25555e+05 3.15808e+04 -9.39746e+04 Temperature Pressure (bar) Constr. rmsd 3.02085e+02 1.02942e+02 1.99748e-04 DD step 19265999 load imb.: force 20.0% Step Time Lambda 19266000 385320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08181e+03 1.24176e+04 3.45957e+01 7.69654e+01 -9.10625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51334e+04 -1.54061e+04 -1.25991e+05 3.12594e+04 -9.47317e+04 Temperature Pressure (bar) Constr. rmsd 2.99011e+02 -1.24747e+01 1.91258e-04 DD step 19266499 load imb.: force 17.1% Step Time Lambda 19266500 385330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92047e+03 1.23849e+04 3.10929e+01 6.43264e+01 -9.12488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44442e+04 -1.51899e+04 -1.25482e+05 3.14562e+04 -9.40259e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 -3.10282e+01 2.01344e-04 DD step 19266999 load imb.: force 20.2% Step Time Lambda 19267000 385340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01493e+03 1.23096e+04 2.73807e+01 6.82896e+01 -9.12224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51480e+04 -1.53164e+04 -1.26267e+05 3.11998e+04 -9.50669e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 -5.44337e+01 1.99422e-04 DD step 19267499 load imb.: force 19.3% Step Time Lambda 19267500 385350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13665e+03 1.22654e+04 3.21824e+01 5.75281e+01 -9.14150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47198e+04 -1.53439e+04 -1.25987e+05 3.21454e+04 -9.38415e+04 Temperature Pressure (bar) Constr. rmsd 3.07487e+02 -4.78856e+01 2.10230e-04 DD step 19267999 load imb.: force 18.7% Step Time Lambda 19268000 385360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94682e+03 1.22540e+04 2.86866e+01 5.04700e+01 -9.10396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49763e+04 -1.52809e+04 -1.26017e+05 3.13083e+04 -9.47085e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -2.92890e+01 1.93375e-04 DD step 19268499 load imb.: force 19.3% Step Time Lambda 19268500 385370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99711e+03 1.20788e+04 4.18167e+01 6.11952e+01 -9.05019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45758e+04 -1.50972e+04 -1.24996e+05 3.15438e+04 -9.34522e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 -1.09736e+00 1.95436e-04 DD step 19268999 load imb.: force 21.7% Step Time Lambda 19269000 385380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18302e+03 1.22650e+04 3.65474e+01 6.12625e+01 -9.15321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47676e+04 -1.53119e+04 -1.26066e+05 3.17484e+04 -9.43175e+04 Temperature Pressure (bar) Constr. rmsd 3.03688e+02 1.14064e+02 2.08001e-04 DD step 19269499 load imb.: force 18.4% Step Time Lambda 19269500 385390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08639e+03 1.21024e+04 2.80491e+01 6.98088e+01 -9.09094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52668e+04 -1.52701e+04 -1.26160e+05 3.14966e+04 -9.46630e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 -1.29016e+01 1.91119e-04 DD step 19269999 load imb.: force 18.8% Step Time Lambda 19270000 385400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13706e+03 1.22753e+04 4.47695e+01 4.52886e+01 -9.04164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48128e+04 -1.52323e+04 -1.24959e+05 3.20874e+04 -9.28718e+04 Temperature Pressure (bar) Constr. rmsd 3.06932e+02 5.71591e+01 1.98669e-04 DD step 19270499 load imb.: force 22.1% Step Time Lambda 19270500 385410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05360e+03 1.22509e+04 1.62030e+01 8.53806e+01 -9.08362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44294e+04 -1.52608e+04 -1.25120e+05 3.05702e+04 -9.45501e+04 Temperature Pressure (bar) Constr. rmsd 2.92419e+02 3.70434e+01 1.90577e-04 DD step 19270999 load imb.: force 20.9% Step Time Lambda 19271000 385420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03361e+03 1.23888e+04 3.47768e+01 6.39156e+01 -9.10022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54035e+04 -1.53021e+04 -1.26187e+05 3.15882e+04 -9.45985e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 -4.76999e+00 1.99268e-04 DD step 19271499 load imb.: force 21.5% Step Time Lambda 19271500 385430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93400e+03 1.23839e+04 2.35450e+01 7.03215e+01 -9.17007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45985e+04 -1.51413e+04 -1.26029e+05 3.13979e+04 -9.46307e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 -4.35479e+01 1.96670e-04 DD step 19271999 load imb.: force 18.9% Step Time Lambda 19272000 385440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86298e+03 1.21667e+04 3.67902e+01 6.13284e+01 -9.10101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50132e+04 -1.50416e+04 -1.25937e+05 3.12983e+04 -9.46388e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 -6.35056e+01 1.90448e-04 DD step 19272499 load imb.: force 17.7% Step Time Lambda 19272500 385450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04099e+03 1.20969e+04 4.46668e+01 5.64324e+01 -9.20885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47523e+04 -1.51990e+04 -1.26801e+05 3.15042e+04 -9.52965e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 -8.46075e+00 1.94001e-04 DD step 19272999 load imb.: force 17.3% Step Time Lambda 19273000 385460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00425e+03 1.22180e+04 2.59552e+01 4.49504e+01 -9.13564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46096e+04 -1.52942e+04 -1.25967e+05 3.11148e+04 -9.48522e+04 Temperature Pressure (bar) Constr. rmsd 2.97628e+02 8.39797e+01 1.98055e-04 DD step 19273499 load imb.: force 16.6% Step Time Lambda 19273500 385470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12871e+03 1.22107e+04 2.46902e+01 4.55402e+01 -9.06955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47356e+04 -1.53915e+04 -1.25413e+05 3.10281e+04 -9.43849e+04 Temperature Pressure (bar) Constr. rmsd 2.96799e+02 -4.91945e+01 1.89187e-04 DD step 19273999 load imb.: force 18.7% Step Time Lambda 19274000 385480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00442e+03 1.22046e+04 2.29228e+01 4.63502e+01 -9.10974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49210e+04 -1.51934e+04 -1.25933e+05 3.13518e+04 -9.45816e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 8.92935e+00 1.90345e-04 DD step 19274499 load imb.: force 19.6% Step Time Lambda 19274500 385490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11065e+03 1.21597e+04 2.13260e+01 6.10676e+01 -9.17377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45702e+04 -1.51413e+04 -1.26096e+05 3.18783e+04 -9.42182e+04 Temperature Pressure (bar) Constr. rmsd 3.04931e+02 -4.65559e+01 2.01731e-04 DD step 19274999 load imb.: force 17.3% Step Time Lambda 19275000 385500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03872e+03 1.21142e+04 2.15845e+01 5.86278e+01 -9.15259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37780e+04 -1.51953e+04 -1.25266e+05 3.12364e+04 -9.40297e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 -6.26880e+01 2.01652e-04 DD step 19275499 load imb.: force 19.7% Step Time Lambda 19275500 385510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90623e+03 1.23155e+04 3.50348e+01 4.73051e+01 -9.16025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46506e+04 -1.53572e+04 -1.26306e+05 3.12484e+04 -9.50579e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 7.00625e+00 1.92663e-04 DD step 19275999 load imb.: force 17.1% Step Time Lambda 19276000 385520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16792e+03 1.20338e+04 1.88142e+01 6.56511e+01 -9.11371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41190e+04 -1.51821e+04 -1.25152e+05 3.18505e+04 -9.33015e+04 Temperature Pressure (bar) Constr. rmsd 3.04666e+02 7.67574e+01 2.04142e-04 DD step 19276499 load imb.: force 17.9% Step Time Lambda 19276500 385530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09776e+03 1.22799e+04 3.89150e+01 6.71258e+01 -9.14237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47709e+04 -1.53786e+04 -1.26089e+05 3.13904e+04 -9.46990e+04 Temperature Pressure (bar) Constr. rmsd 3.00265e+02 2.44984e+01 1.97589e-04 DD step 19276999 load imb.: force 21.2% Step Time Lambda 19277000 385540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04202e+03 1.20533e+04 2.93473e+01 6.63550e+01 -9.08829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50687e+04 -1.51697e+04 -1.25930e+05 3.12996e+04 -9.46306e+04 Temperature Pressure (bar) Constr. rmsd 2.99396e+02 1.30733e+02 1.89550e-04 DD step 19277499 load imb.: force 19.3% Step Time Lambda 19277500 385550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01298e+03 1.21632e+04 3.37562e+01 5.20002e+01 -9.09734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47166e+04 -1.51531e+04 -1.25581e+05 3.09970e+04 -9.45842e+04 Temperature Pressure (bar) Constr. rmsd 2.96501e+02 4.74227e+01 1.92908e-04 DD step 19277999 load imb.: force 19.6% Step Time Lambda 19278000 385560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31082e+03 1.22768e+04 2.43860e+01 4.98733e+01 -9.10983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52208e+04 -1.53634e+04 -1.26021e+05 3.12728e+04 -9.47478e+04 Temperature Pressure (bar) Constr. rmsd 2.99139e+02 -1.50953e+01 1.88634e-04 DD step 19278499 load imb.: force 20.3% Step Time Lambda 19278500 385570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37030e+03 1.23236e+04 2.63637e+01 5.37011e+01 -9.17691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52210e+04 -1.54508e+04 -1.26667e+05 3.14900e+04 -9.51769e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 -6.26661e+01 1.95283e-04 DD step 19278999 load imb.: force 20.4% Step Time Lambda 19279000 385580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97761e+03 1.21681e+04 2.34665e+01 6.40834e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48189e+04 -1.51500e+04 -1.25852e+05 3.15762e+04 -9.42757e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 -5.77422e+01 1.89720e-04 DD step 19279499 load imb.: force 23.0% Step Time Lambda 19279500 385590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97302e+03 1.23754e+04 2.24322e+01 5.28905e+01 -9.13129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49639e+04 -1.52355e+04 -1.26088e+05 3.16452e+04 -9.44433e+04 Temperature Pressure (bar) Constr. rmsd 3.02702e+02 1.96307e+01 2.04965e-04 DD step 19279999 load imb.: force 21.2% Step Time Lambda 19280000 385600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13037e+03 1.24027e+04 2.22426e+01 7.81701e+01 -9.10570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53086e+04 -1.53324e+04 -1.26064e+05 3.15007e+04 -9.45637e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 1.05931e+00 1.93862e-04 DD step 19280499 load imb.: force 21.0% Step Time Lambda 19280500 385610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96169e+03 1.23313e+04 2.95932e+01 6.17390e+01 -9.12386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49158e+04 -1.52307e+04 -1.26001e+05 3.11869e+04 -9.48139e+04 Temperature Pressure (bar) Constr. rmsd 2.98318e+02 -5.66006e+01 2.04332e-04 DD step 19280999 load imb.: force 17.8% Step Time Lambda 19281000 385620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15835e+03 1.23077e+04 1.88344e+01 7.94561e+01 -9.07473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52135e+04 -1.54443e+04 -1.25841e+05 3.16564e+04 -9.41844e+04 Temperature Pressure (bar) Constr. rmsd 3.02809e+02 -8.42993e+01 2.02464e-04 DD step 19281499 load imb.: force 19.4% Step Time Lambda 19281500 385630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06704e+03 1.23019e+04 2.82591e+01 4.39887e+01 -9.16018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46486e+04 -1.53110e+04 -1.26120e+05 3.13451e+04 -9.47752e+04 Temperature Pressure (bar) Constr. rmsd 2.99831e+02 -8.24784e+01 2.00597e-04 DD step 19281999 load imb.: force 17.0% Step Time Lambda 19282000 385640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02578e+03 1.20749e+04 2.88707e+01 5.62449e+01 -9.13710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41266e+04 -1.52780e+04 -1.25590e+05 3.16638e+04 -9.39261e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 -6.37808e+01 1.98860e-04 DD step 19282499 load imb.: force 19.0% Step Time Lambda 19282500 385650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89369e+03 1.23870e+04 2.51732e+01 5.78654e+01 -9.12911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44083e+04 -1.52902e+04 -1.25626e+05 3.17546e+04 -9.38713e+04 Temperature Pressure (bar) Constr. rmsd 3.03748e+02 -7.76546e+01 1.91918e-04 DD step 19282999 load imb.: force 18.3% Step Time Lambda 19283000 385660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15070e+03 1.25053e+04 3.35538e+01 6.09947e+01 -9.12539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50937e+04 -1.55512e+04 -1.26148e+05 3.14084e+04 -9.47399e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 -6.73400e+01 1.88088e-04 DD step 19283499 load imb.: force 21.2% Step Time Lambda 19283500 385670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94298e+03 1.24878e+04 2.95548e+01 5.91202e+01 -9.16975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48265e+04 -1.53528e+04 -1.26357e+05 3.10547e+04 -9.53026e+04 Temperature Pressure (bar) Constr. rmsd 2.97053e+02 -4.86101e+01 1.98515e-04 DD step 19283999 load imb.: force 21.7% Step Time Lambda 19284000 385680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89183e+03 1.23827e+04 1.70211e+01 5.12517e+01 -9.12713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52625e+04 -1.52382e+04 -1.26429e+05 3.15367e+04 -9.48924e+04 Temperature Pressure (bar) Constr. rmsd 3.01664e+02 3.73341e+01 2.02516e-04 DD step 19284499 load imb.: force 20.0% Step Time Lambda 19284500 385690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87940e+03 1.20726e+04 1.85146e+01 7.36302e+01 -9.09581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50821e+04 -1.51453e+04 -1.26141e+05 3.15742e+04 -9.45673e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 1.06466e+02 1.96725e-04 DD step 19284999 load imb.: force 19.0% Step Time Lambda 19285000 385700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28575e+03 1.20853e+04 2.27074e+01 4.16976e+01 -9.15559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47076e+04 -1.52402e+04 -1.26068e+05 3.12251e+04 -9.48431e+04 Temperature Pressure (bar) Constr. rmsd 2.98683e+02 9.85995e+01 2.05286e-04 DD step 19285499 load imb.: force 16.3% Step Time Lambda 19285500 385710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88604e+03 1.21724e+04 3.76799e+01 5.62581e+01 -9.10212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49179e+04 -1.50319e+04 -1.25819e+05 3.09572e+04 -9.48615e+04 Temperature Pressure (bar) Constr. rmsd 2.96121e+02 1.09085e+02 2.00916e-04 DD step 19285999 load imb.: force 20.8% Step Time Lambda 19286000 385720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07363e+03 1.21081e+04 2.19156e+01 6.76647e+01 -9.09918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46927e+04 -1.51918e+04 -1.25605e+05 3.17562e+04 -9.38488e+04 Temperature Pressure (bar) Constr. rmsd 3.03763e+02 -2.70552e+01 1.97981e-04 DD step 19286499 load imb.: force 19.6% Step Time Lambda 19286500 385730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06086e+03 1.21168e+04 2.52092e+01 4.41031e+01 -9.13568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47414e+04 -1.52544e+04 -1.26106e+05 3.13291e+04 -9.47766e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 3.57738e-01 2.01553e-04 DD step 19286999 load imb.: force 19.7% Step Time Lambda 19287000 385740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75706e+03 1.22996e+04 2.46099e+01 6.92781e+01 -9.08319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49803e+04 -1.51584e+04 -1.25820e+05 3.11865e+04 -9.46336e+04 Temperature Pressure (bar) Constr. rmsd 2.98314e+02 -8.57390e+00 1.93000e-04 DD step 19287499 load imb.: force 23.7% Step Time Lambda 19287500 385750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01024e+03 1.21747e+04 2.66533e+01 7.09114e+01 -9.13330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47014e+04 -1.52652e+04 -1.26017e+05 3.13306e+04 -9.46865e+04 Temperature Pressure (bar) Constr. rmsd 2.99693e+02 9.37503e+01 2.02395e-04 DD step 19287999 load imb.: force 17.1% Step Time Lambda 19288000 385760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22103e+03 1.20688e+04 4.17425e+01 6.34194e+01 -9.10113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47785e+04 -1.53217e+04 -1.25716e+05 3.15455e+04 -9.41710e+04 Temperature Pressure (bar) Constr. rmsd 3.01748e+02 1.73797e+01 2.02847e-04 DD step 19288499 load imb.: force 19.9% Step Time Lambda 19288500 385770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98281e+03 1.23499e+04 1.94253e+01 4.31336e+01 -9.12853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44389e+04 -1.53458e+04 -1.25675e+05 3.16854e+04 -9.39894e+04 Temperature Pressure (bar) Constr. rmsd 3.03086e+02 -1.54549e+02 2.02917e-04 DD step 19288999 load imb.: force 21.0% Step Time Lambda 19289000 385780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05122e+03 1.21743e+04 3.95063e+01 6.86662e+01 -9.10178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43768e+04 -1.51968e+04 -1.25258e+05 3.12397e+04 -9.40180e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 -1.75245e+01 2.00550e-04 DD step 19289499 load imb.: force 18.8% Step Time Lambda 19289500 385790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19158e+03 1.21339e+04 3.17673e+01 5.69065e+01 -9.13691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45839e+04 -1.52241e+04 -1.25763e+05 3.16398e+04 -9.41231e+04 Temperature Pressure (bar) Constr. rmsd 3.02650e+02 4.35170e+01 2.09442e-04 DD step 19289999 load imb.: force 21.8% Step Time Lambda 19290000 385800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95056e+03 1.24180e+04 3.08737e+01 6.60751e+01 -9.14851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45407e+04 -1.52404e+04 -1.25801e+05 3.15032e+04 -9.42974e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 -3.22120e+01 1.90420e-04 DD step 19290499 load imb.: force 23.6% Step Time Lambda 19290500 385810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07461e+03 1.24833e+04 1.87727e+01 7.84954e+01 -9.14386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48389e+04 -1.54206e+04 -1.26043e+05 3.10035e+04 -9.50394e+04 Temperature Pressure (bar) Constr. rmsd 2.96563e+02 1.88370e+00 2.00952e-04 DD step 19290999 load imb.: force 22.9% Step Time Lambda 19291000 385820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96917e+03 1.24156e+04 2.61404e+01 4.78157e+01 -9.10248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51761e+04 -1.53119e+04 -1.26054e+05 3.11422e+04 -9.49118e+04 Temperature Pressure (bar) Constr. rmsd 2.97890e+02 -2.43999e+01 1.89308e-04 DD step 19291499 load imb.: force 21.6% Step Time Lambda 19291500 385830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09704e+03 1.22097e+04 2.02984e+01 5.69391e+01 -9.14473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41581e+04 -1.52044e+04 -1.25426e+05 3.16641e+04 -9.37618e+04 Temperature Pressure (bar) Constr. rmsd 3.02882e+02 -3.79771e+01 1.91188e-04 DD step 19291999 load imb.: force 22.0% Step Time Lambda 19292000 385840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91574e+03 1.21692e+04 3.70698e+01 5.56682e+01 -9.10553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48457e+04 -1.52572e+04 -1.25980e+05 3.14883e+04 -9.44922e+04 Temperature Pressure (bar) Constr. rmsd 3.01201e+02 1.63886e+01 1.97563e-04 DD step 19292499 load imb.: force 20.0% Step Time Lambda 19292500 385850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08562e+03 1.21943e+04 3.80757e+01 5.98050e+01 -9.07820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48984e+04 -1.51222e+04 -1.25425e+05 3.14539e+04 -9.39709e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 6.31490e+01 1.91899e-04 DD step 19292999 load imb.: force 18.7% Step Time Lambda 19293000 385860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18928e+03 1.21060e+04 3.45013e+01 8.01061e+01 -9.14830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49133e+04 -1.53864e+04 -1.26373e+05 3.16506e+04 -9.47222e+04 Temperature Pressure (bar) Constr. rmsd 3.02754e+02 5.89332e+01 2.02876e-04 DD step 19293499 load imb.: force 17.8% Step Time Lambda 19293500 385870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04958e+03 1.21166e+04 3.05189e+01 4.82419e+01 -9.11172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48368e+04 -1.51054e+04 -1.25814e+05 3.08625e+04 -9.49520e+04 Temperature Pressure (bar) Constr. rmsd 2.95215e+02 -3.49871e+01 1.95172e-04 DD step 19293999 load imb.: force 20.9% Step Time Lambda 19294000 385880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12092e+03 1.23671e+04 1.84558e+01 3.18759e+01 -9.13919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46544e+04 -1.52374e+04 -1.25745e+05 3.12019e+04 -9.45435e+04 Temperature Pressure (bar) Constr. rmsd 2.98461e+02 -6.88519e+01 1.93521e-04 DD step 19294499 load imb.: force 17.5% Step Time Lambda 19294500 385890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90876e+03 1.22478e+04 1.32975e+01 5.80654e+01 -9.08474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46363e+04 -1.51100e+04 -1.25366e+05 3.10270e+04 -9.43388e+04 Temperature Pressure (bar) Constr. rmsd 2.96788e+02 -2.09882e+00 2.04427e-04 DD step 19294999 load imb.: force 17.6% Step Time Lambda 19295000 385900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16320e+03 1.22593e+04 3.47406e+01 6.18301e+01 -9.12748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47555e+04 -1.51580e+04 -1.25669e+05 3.10699e+04 -9.45993e+04 Temperature Pressure (bar) Constr. rmsd 2.97199e+02 -9.33699e+01 1.99743e-04 DD step 19295499 load imb.: force 19.1% Step Time Lambda 19295500 385910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08338e+03 1.20952e+04 4.20103e+01 7.14861e+01 -9.12062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46019e+04 -1.52131e+04 -1.25729e+05 3.14923e+04 -9.42370e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 -4.55691e+01 1.93350e-04 DD step 19295999 load imb.: force 19.4% Step Time Lambda 19296000 385920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10005e+03 1.22098e+04 2.74408e+01 5.60393e+01 -9.12811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49702e+04 -1.54236e+04 -1.26282e+05 3.11269e+04 -9.51547e+04 Temperature Pressure (bar) Constr. rmsd 2.97743e+02 4.88857e-01 1.92658e-04 DD step 19296499 load imb.: force 20.2% Step Time Lambda 19296500 385930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07288e+03 1.20408e+04 3.93437e+01 5.71059e+01 -9.10984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49261e+04 -1.51473e+04 -1.25962e+05 3.11882e+04 -9.47736e+04 Temperature Pressure (bar) Constr. rmsd 2.98330e+02 3.43203e+01 1.91402e-04 DD step 19296999 load imb.: force 23.9% Step Time Lambda 19297000 385940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10977e+03 1.22610e+04 2.98007e+01 5.93445e+01 -9.05291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50690e+04 -1.53018e+04 -1.25440e+05 3.16760e+04 -9.37641e+04 Temperature Pressure (bar) Constr. rmsd 3.02996e+02 2.09419e+01 2.01538e-04 DD step 19297499 load imb.: force 17.2% Step Time Lambda 19297500 385950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08610e+03 1.23155e+04 3.27701e+01 6.19673e+01 -9.10531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52870e+04 -1.52867e+04 -1.26131e+05 3.12453e+04 -9.48854e+04 Temperature Pressure (bar) Constr. rmsd 2.98876e+02 -9.79517e+00 1.89437e-04 DD step 19297999 load imb.: force 20.2% Step Time Lambda 19298000 385960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06440e+03 1.24479e+04 3.94367e+01 5.51349e+01 -9.13618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50616e+04 -1.54663e+04 -1.26283e+05 3.11293e+04 -9.51534e+04 Temperature Pressure (bar) Constr. rmsd 2.97767e+02 4.06595e+00 1.84568e-04 DD step 19298499 load imb.: force 19.7% Step Time Lambda 19298500 385970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07544e+03 1.21865e+04 2.14955e+01 6.40373e+01 -9.12504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46963e+04 -1.52975e+04 -1.25897e+05 3.12990e+04 -9.45977e+04 Temperature Pressure (bar) Constr. rmsd 2.99391e+02 -5.02126e+01 1.96933e-04 DD step 19298999 load imb.: force 20.9% Step Time Lambda 19299000 385980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16150e+03 1.22272e+04 2.41249e+01 7.42847e+01 -9.13590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48239e+04 -1.52518e+04 -1.25948e+05 3.10654e+04 -9.48822e+04 Temperature Pressure (bar) Constr. rmsd 2.97156e+02 -2.19214e+01 1.93605e-04 DD step 19299499 load imb.: force 19.5% Step Time Lambda 19299500 385990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78361e+03 1.23594e+04 3.46185e+01 6.44150e+01 -9.11404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47600e+04 -1.53374e+04 -1.25996e+05 3.12874e+04 -9.47083e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 3.70837e+01 1.89603e-04 DD step 19299999 load imb.: force 23.6% Step Time Lambda 19300000 386000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02420e+03 1.21348e+04 3.98656e+01 4.09424e+01 -9.10814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39963e+04 -1.51706e+04 -1.25008e+05 3.15763e+04 -9.34321e+04 Temperature Pressure (bar) Constr. rmsd 3.02043e+02 -1.01024e+01 1.98659e-04 DD step 19300499 load imb.: force 21.9% Step Time Lambda 19300500 386010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10819e+03 1.21286e+04 2.54755e+01 4.52352e+01 -9.05246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52758e+04 -1.52255e+04 -1.25718e+05 3.15940e+04 -9.41245e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 -5.01347e+00 1.92607e-04 DD step 19300999 load imb.: force 18.2% Step Time Lambda 19301000 386020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17841e+03 1.21933e+04 2.69352e+01 6.99684e+01 -9.12697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40950e+04 -1.53257e+04 -1.25222e+05 3.08018e+04 -9.44200e+04 Temperature Pressure (bar) Constr. rmsd 2.94634e+02 -7.32952e+01 2.08369e-04 DD step 19301499 load imb.: force 21.4% Step Time Lambda 19301500 386030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23150e+03 1.22118e+04 3.12247e+01 5.00053e+01 -9.15210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46573e+04 -1.53744e+04 -1.26028e+05 3.14662e+04 -9.45618e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 8.84312e+00 2.01453e-04 DD step 19301999 load imb.: force 20.3% Step Time Lambda 19302000 386040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12362e+03 1.24349e+04 4.04676e+01 3.73634e+01 -9.16711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48258e+04 -1.54474e+04 -1.26308e+05 3.10642e+04 -9.52437e+04 Temperature Pressure (bar) Constr. rmsd 2.97144e+02 -2.52455e+01 1.92503e-04 DD step 19302499 load imb.: force 19.2% Step Time Lambda 19302500 386050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08292e+03 1.23455e+04 4.31454e+01 5.10384e+01 -9.11674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46236e+04 -1.54761e+04 -1.25744e+05 3.14013e+04 -9.43431e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 -6.12917e+00 2.00112e-04 DD step 19302999 load imb.: force 18.2% Step Time Lambda 19303000 386060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26879e+03 1.23272e+04 2.47420e+01 5.36293e+01 -9.11060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52836e+04 -1.54178e+04 -1.26133e+05 3.13541e+04 -9.47789e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 1.18882e+02 2.03203e-04 DD step 19303499 load imb.: force 21.5% Step Time Lambda 19303500 386070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82265e+03 1.21392e+04 3.67436e+01 5.17928e+01 -9.13296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48073e+04 -1.51037e+04 -1.26190e+05 3.09898e+04 -9.52004e+04 Temperature Pressure (bar) Constr. rmsd 2.96432e+02 4.17019e+01 1.90751e-04 DD step 19303999 load imb.: force 21.0% Step Time Lambda 19304000 386080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90400e+03 1.23104e+04 2.74565e+01 8.11607e+01 -9.16857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43524e+04 -1.52821e+04 -1.25997e+05 3.17710e+04 -9.42261e+04 Temperature Pressure (bar) Constr. rmsd 3.03905e+02 8.18637e+01 2.00342e-04 DD step 19304499 load imb.: force 18.9% Step Time Lambda 19304500 386090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87361e+03 1.21471e+04 2.82235e+01 6.95668e+01 -9.08562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39597e+04 -1.52444e+04 -1.24942e+05 3.15559e+04 -9.33859e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 -6.86646e+01 1.92450e-04 DD step 19304999 load imb.: force 21.1% Step Time Lambda 19305000 386100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98911e+03 1.22312e+04 3.62915e+01 6.56551e+01 -9.17086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42646e+04 -1.52627e+04 -1.25914e+05 3.14252e+04 -9.44884e+04 Temperature Pressure (bar) Constr. rmsd 3.00598e+02 -1.57267e+01 1.85130e-04 DD step 19305499 load imb.: force 19.1% Step Time Lambda 19305500 386110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12297e+03 1.23958e+04 2.23583e+01 3.52376e+01 -9.12908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53007e+04 -1.55047e+04 -1.26520e+05 3.11304e+04 -9.53895e+04 Temperature Pressure (bar) Constr. rmsd 2.97777e+02 -1.34512e+02 1.97906e-04 DD step 19305999 load imb.: force 22.8% Step Time Lambda 19306000 386120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28552e+03 1.22118e+04 4.00172e+01 5.87731e+01 -9.13834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47656e+04 -1.52565e+04 -1.25809e+05 3.13977e+04 -9.44117e+04 Temperature Pressure (bar) Constr. rmsd 3.00334e+02 -3.34888e+01 1.99571e-04 DD step 19306499 load imb.: force 19.8% Step Time Lambda 19306500 386130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10834e+03 1.23006e+04 2.54340e+01 5.17739e+01 -9.12591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45293e+04 -1.52343e+04 -1.25537e+05 3.10257e+04 -9.45108e+04 Temperature Pressure (bar) Constr. rmsd 2.96776e+02 7.42501e+01 1.82201e-04 DD step 19306999 load imb.: force 17.8% Step Time Lambda 19307000 386140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14873e+03 1.21694e+04 3.90729e+01 4.07076e+01 -9.13092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48381e+04 -1.52634e+04 -1.26013e+05 3.12525e+04 -9.47602e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 -1.51369e+01 1.88744e-04 DD step 19307499 load imb.: force 18.2% Step Time Lambda 19307500 386150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12849e+03 1.22402e+04 2.77731e+01 4.73618e+01 -9.12653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51525e+04 -1.53335e+04 -1.26307e+05 3.15598e+04 -9.47476e+04 Temperature Pressure (bar) Constr. rmsd 3.01885e+02 6.07886e+01 1.98173e-04 DD step 19307999 load imb.: force 20.9% Step Time Lambda 19308000 386160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11901e+03 1.23713e+04 3.39629e+01 5.31707e+01 -9.12755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47215e+04 -1.53133e+04 -1.25733e+05 3.08999e+04 -9.48329e+04 Temperature Pressure (bar) Constr. rmsd 2.95573e+02 -6.57948e+00 1.90746e-04 DD step 19308499 load imb.: force 19.8% Step Time Lambda 19308500 386170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17866e+03 1.25007e+04 2.27619e+01 7.49787e+01 -9.10265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51697e+04 -1.54127e+04 -1.25832e+05 3.12803e+04 -9.45515e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 -1.35657e+01 1.98084e-04 DD step 19308999 load imb.: force 18.9% Step Time Lambda 19309000 386180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21311e+03 1.24060e+04 2.47468e+01 5.65070e+01 -9.09420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50641e+04 -1.55339e+04 -1.25840e+05 3.15360e+04 -9.43036e+04 Temperature Pressure (bar) Constr. rmsd 3.01657e+02 2.35542e+01 2.11448e-04 DD step 19309499 load imb.: force 19.2% Step Time Lambda 19309500 386190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80355e+03 1.23118e+04 4.86761e+01 5.77482e+01 -9.14295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47243e+04 -1.51329e+04 -1.26065e+05 3.12007e+04 -9.48643e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 -1.82334e+01 1.93991e-04 DD step 19309999 load imb.: force 20.2% Step Time Lambda 19310000 386200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90803e+03 1.21493e+04 3.49316e+01 5.74827e+01 -9.09087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53693e+04 -1.51524e+04 -1.26281e+05 3.12778e+04 -9.50028e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 3.27552e+01 1.98346e-04 DD step 19310499 load imb.: force 22.2% Step Time Lambda 19310500 386210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03209e+03 1.20428e+04 4.27972e+01 6.51544e+01 -9.11331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44149e+04 -1.51920e+04 -1.25557e+05 3.09730e+04 -9.45842e+04 Temperature Pressure (bar) Constr. rmsd 2.96272e+02 -6.61602e+01 1.95206e-04 DD step 19310999 load imb.: force 21.5% Step Time Lambda 19311000 386220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97103e+03 1.22254e+04 2.93191e+01 5.85611e+01 -9.08178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46441e+04 -1.52818e+04 -1.25459e+05 3.15830e+04 -9.38764e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 -7.21676e+01 1.88864e-04 DD step 19311499 load imb.: force 17.0% Step Time Lambda 19311500 386230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94421e+03 1.22338e+04 2.83289e+01 7.85505e+01 -9.11638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48219e+04 -1.51941e+04 -1.25895e+05 3.12907e+04 -9.46041e+04 Temperature Pressure (bar) Constr. rmsd 2.99311e+02 4.02007e+00 2.03128e-04 DD step 19311999 load imb.: force 20.7% Step Time Lambda 19312000 386240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83362e+03 1.22681e+04 2.74200e+01 7.12031e+01 -9.10802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51789e+04 -1.50665e+04 -1.26125e+05 3.17678e+04 -9.43575e+04 Temperature Pressure (bar) Constr. rmsd 3.03874e+02 -7.22039e+00 2.04788e-04 DD step 19312499 load imb.: force 20.0% Step Time Lambda 19312500 386250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10459e+03 1.23303e+04 3.33954e+01 6.07030e+01 -9.12034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45281e+04 -1.52495e+04 -1.25452e+05 3.16522e+04 -9.37998e+04 Temperature Pressure (bar) Constr. rmsd 3.02768e+02 -4.33417e+01 2.00206e-04 DD step 19312999 load imb.: force 20.5% Step Time Lambda 19313000 386260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01708e+03 1.22482e+04 3.64825e+01 5.91289e+01 -9.13444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45968e+04 -1.53517e+04 -1.25932e+05 3.10729e+04 -9.48590e+04 Temperature Pressure (bar) Constr. rmsd 2.97228e+02 4.50809e+00 1.90924e-04 DD step 19313499 load imb.: force 19.4% Step Time Lambda 19313500 386270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03824e+03 1.23996e+04 3.66432e+01 7.61544e+01 -9.12138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46373e+04 -1.52840e+04 -1.25585e+05 3.15495e+04 -9.40350e+04 Temperature Pressure (bar) Constr. rmsd 3.01787e+02 1.85280e+01 2.00740e-04 DD step 19313999 load imb.: force 21.6% Step Time Lambda 19314000 386280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02187e+03 1.21758e+04 3.94896e+01 5.23178e+01 -9.15576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43723e+04 -1.51663e+04 -1.25807e+05 3.08665e+04 -9.49402e+04 Temperature Pressure (bar) Constr. rmsd 2.95253e+02 -6.80557e+00 1.89939e-04 DD step 19314499 load imb.: force 19.0% Step Time Lambda 19314500 386290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89611e+03 1.24336e+04 3.76763e+01 6.29603e+01 -9.07125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51246e+04 -1.54488e+04 -1.25856e+05 3.17300e+04 -9.41256e+04 Temperature Pressure (bar) Constr. rmsd 3.03513e+02 -4.12653e+01 1.91303e-04 DD step 19314999 load imb.: force 18.7% Step Time Lambda 19315000 386300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00434e+03 1.22995e+04 3.38571e+01 6.82455e+01 -9.14827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50919e+04 -1.52903e+04 -1.26459e+05 3.09044e+04 -9.55546e+04 Temperature Pressure (bar) Constr. rmsd 2.95615e+02 -4.24994e+01 1.99313e-04 DD step 19315499 load imb.: force 22.8% Step Time Lambda 19315500 386310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02024e+03 1.22831e+04 2.25158e+01 9.46177e+01 -9.10204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46184e+04 -1.51845e+04 -1.25403e+05 3.11064e+04 -9.42965e+04 Temperature Pressure (bar) Constr. rmsd 2.97548e+02 -1.34636e+01 1.97870e-04 DD step 19315999 load imb.: force 22.6% Step Time Lambda 19316000 386320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99588e+03 1.22741e+04 3.64866e+01 8.22413e+01 -9.08477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46671e+04 -1.51452e+04 -1.25271e+05 3.15708e+04 -9.37005e+04 Temperature Pressure (bar) Constr. rmsd 3.01990e+02 2.19599e+01 1.94292e-04 DD step 19316499 load imb.: force 22.0% Step Time Lambda 19316500 386330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10388e+03 1.21902e+04 3.06849e+01 3.61638e+01 -9.06789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48394e+04 -1.51386e+04 -1.25296e+05 3.16200e+04 -9.36761e+04 Temperature Pressure (bar) Constr. rmsd 3.02460e+02 -5.13550e+01 1.99499e-04 DD step 19316999 load imb.: force 19.1% Step Time Lambda 19317000 386340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00310e+03 1.23646e+04 2.22973e+01 5.70441e+01 -9.14155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44600e+04 -1.52774e+04 -1.25706e+05 3.14548e+04 -9.42511e+04 Temperature Pressure (bar) Constr. rmsd 3.00880e+02 -1.47898e+02 2.05663e-04 DD step 19317499 load imb.: force 20.5% Step Time Lambda 19317500 386350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08778e+03 1.22563e+04 2.04627e+01 6.26706e+01 -9.09075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47989e+04 -1.52753e+04 -1.25554e+05 3.11619e+04 -9.43925e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 -2.20988e+01 1.93179e-04 DD step 19317999 load imb.: force 18.8% Step Time Lambda 19318000 386360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71931e+03 1.22587e+04 3.01144e+01 5.21914e+01 -9.10747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44116e+04 -1.51355e+04 -1.25561e+05 3.15423e+04 -9.40192e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 -9.93266e+00 1.97478e-04 DD step 19318499 load imb.: force 21.2% Step Time Lambda 19318500 386370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06294e+03 1.23008e+04 3.53101e+01 5.62565e+01 -9.12345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53652e+04 -1.51505e+04 -1.26295e+05 3.15520e+04 -9.47428e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 2.65214e+01 1.90943e-04 DD step 19318999 load imb.: force 19.8% Step Time Lambda 19319000 386380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02217e+03 1.23034e+04 2.29386e+01 3.43940e+01 -9.10906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51085e+04 -1.53253e+04 -1.26142e+05 3.13765e+04 -9.47650e+04 Temperature Pressure (bar) Constr. rmsd 3.00132e+02 8.34484e+01 2.07509e-04 DD step 19319499 load imb.: force 20.7% Step Time Lambda 19319500 386390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93652e+03 1.21367e+04 2.60047e+01 4.96613e+01 -9.10308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50923e+04 -1.51550e+04 -1.26129e+05 3.11044e+04 -9.50249e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 1.12085e+02 1.90739e-04 DD step 19319999 load imb.: force 20.6% Step Time Lambda 19320000 386400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04571e+03 1.21358e+04 3.14390e+01 4.66509e+01 -9.05732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47169e+04 -1.53293e+04 -1.25360e+05 3.11915e+04 -9.41682e+04 Temperature Pressure (bar) Constr. rmsd 2.98362e+02 -7.43695e+00 1.95359e-04 DD step 19320499 load imb.: force 21.6% Step Time Lambda 19320500 386410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04167e+03 1.22336e+04 2.68031e+01 7.15623e+01 -9.16767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46763e+04 -1.53528e+04 -1.26332e+05 3.19635e+04 -9.43687e+04 Temperature Pressure (bar) Constr. rmsd 3.05747e+02 -7.42617e+01 2.02122e-04 DD step 19320999 load imb.: force 18.9% Step Time Lambda 19321000 386420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19186e+03 1.22270e+04 2.08822e+01 5.58905e+01 -9.18498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52790e+04 -1.52765e+04 -1.26910e+05 3.14063e+04 -9.55033e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 -4.01748e+01 2.05991e-04 DD step 19321499 load imb.: force 17.7% Step Time Lambda 19321500 386430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92313e+03 1.23385e+04 2.26804e+01 6.11245e+01 -9.09584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45541e+04 -1.52621e+04 -1.25429e+05 3.17960e+04 -9.36331e+04 Temperature Pressure (bar) Constr. rmsd 3.04144e+02 4.88847e+01 1.94239e-04 DD step 19321999 load imb.: force 17.4% Step Time Lambda 19322000 386440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13837e+03 1.22607e+04 3.90263e+01 6.42577e+01 -9.06864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49809e+04 -1.54462e+04 -1.25611e+05 3.12841e+04 -9.43271e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 2.50187e+01 1.88810e-04 DD step 19322499 load imb.: force 17.8% Step Time Lambda 19322500 386450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35258e+03 1.22205e+04 2.95931e+01 6.07786e+01 -9.15752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44314e+04 -1.54099e+04 -1.25753e+05 3.17708e+04 -9.39822e+04 Temperature Pressure (bar) Constr. rmsd 3.03903e+02 1.97064e+01 1.96611e-04 DD step 19322999 load imb.: force 21.9% Step Time Lambda 19323000 386460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23796e+03 1.23469e+04 1.59497e+01 5.23728e+01 -9.10507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50047e+04 -1.53854e+04 -1.25788e+05 3.16391e+04 -9.41486e+04 Temperature Pressure (bar) Constr. rmsd 3.02643e+02 3.37475e+01 1.85740e-04 DD step 19323499 load imb.: force 22.6% Step Time Lambda 19323500 386470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95267e+03 1.20860e+04 3.57272e+01 4.78663e+01 -9.11664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47169e+04 -1.51765e+04 -1.25938e+05 3.18964e+04 -9.40411e+04 Temperature Pressure (bar) Constr. rmsd 3.05105e+02 -5.20841e+01 1.93952e-04 DD step 19323999 load imb.: force 19.1% Step Time Lambda 19324000 386480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99211e+03 1.21421e+04 3.66028e+01 6.25997e+01 -9.12114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42618e+04 -1.51907e+04 -1.25430e+05 3.14560e+04 -9.39745e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 3.67836e+01 2.04682e-04 DD step 19324499 load imb.: force 19.6% Step Time Lambda 19324500 386490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17954e+03 1.21604e+04 2.94766e+01 6.75658e+01 -9.12915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45675e+04 -1.52823e+04 -1.25704e+05 3.13829e+04 -9.43214e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 -1.43187e+02 1.92582e-04 DD step 19324999 load imb.: force 20.7% Step Time Lambda 19325000 386500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96170e+03 1.24538e+04 1.94103e+01 8.00829e+01 -9.04515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53806e+04 -1.53254e+04 -1.25642e+05 3.19112e+04 -9.37313e+04 Temperature Pressure (bar) Constr. rmsd 3.05246e+02 5.07701e+01 1.97526e-04 DD step 19325499 load imb.: force 18.8% Step Time Lambda 19325500 386510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11726e+03 1.22836e+04 1.93373e+01 6.91243e+01 -9.10535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44694e+04 -1.52710e+04 -1.25305e+05 3.14513e+04 -9.38533e+04 Temperature Pressure (bar) Constr. rmsd 3.00847e+02 3.29855e+00 2.02265e-04 DD step 19325999 load imb.: force 22.4% Step Time Lambda 19326000 386520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14056e+03 1.24054e+04 3.05876e+01 5.94053e+01 -9.12016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48042e+04 -1.55194e+04 -1.25889e+05 3.13172e+04 -9.45720e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 6.35273e+01 1.97509e-04 DD step 19326499 load imb.: force 24.1% Step Time Lambda 19326500 386530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09495e+03 1.20996e+04 3.67983e+01 5.48564e+01 -9.14789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40055e+04 -1.52218e+04 -1.25420e+05 3.13612e+04 -9.40588e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 -6.05777e+00 2.14774e-04 DD step 19326999 load imb.: force 23.9% Step Time Lambda 19327000 386540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06043e+03 1.22283e+04 4.84712e+01 5.25682e+01 -9.08928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46572e+04 -1.52113e+04 -1.25372e+05 3.17762e+04 -9.35953e+04 Temperature Pressure (bar) Constr. rmsd 3.03955e+02 1.75861e+01 1.95104e-04 DD step 19327499 load imb.: force 18.3% Step Time Lambda 19327500 386550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05281e+03 1.22370e+04 3.15521e+01 6.93191e+01 -9.10170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49711e+04 -1.51762e+04 -1.25774e+05 3.16778e+04 -9.40958e+04 Temperature Pressure (bar) Constr. rmsd 3.03014e+02 -9.08280e+00 1.95951e-04 DD step 19327999 load imb.: force 20.6% Step Time Lambda 19328000 386560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16697e+03 1.22985e+04 3.90137e+01 4.71294e+01 -9.05744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53695e+04 -1.53640e+04 -1.25756e+05 3.12533e+04 -9.45030e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 -4.54807e+01 2.00843e-04 DD step 19328499 load imb.: force 18.2% Step Time Lambda 19328500 386570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13833e+03 1.24745e+04 2.81542e+01 3.38717e+01 -9.11097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52682e+04 -1.53878e+04 -1.26091e+05 3.17659e+04 -9.43251e+04 Temperature Pressure (bar) Constr. rmsd 3.03856e+02 4.12290e+01 1.98903e-04 DD step 19328999 load imb.: force 21.2% Step Time Lambda 19329000 386580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03653e+03 1.21522e+04 4.15375e+01 5.38656e+01 -9.15118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45691e+04 -1.52590e+04 -1.26056e+05 3.13537e+04 -9.47020e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 -5.49626e+01 1.95048e-04 DD step 19329499 load imb.: force 22.8% Step Time Lambda 19329500 386590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92572e+03 1.22678e+04 2.93699e+01 5.70212e+01 -9.11256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49236e+04 -1.52575e+04 -1.26027e+05 3.13812e+04 -9.46455e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 -5.53791e+01 1.95795e-04 DD step 19329999 load imb.: force 19.5% Step Time Lambda 19330000 386600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03145e+03 1.20569e+04 3.55733e+01 5.75933e+01 -9.06423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45220e+04 -1.52171e+04 -1.25200e+05 3.12145e+04 -9.39853e+04 Temperature Pressure (bar) Constr. rmsd 2.98582e+02 5.77764e+01 1.93303e-04 DD step 19330499 load imb.: force 19.6% Step Time Lambda 19330500 386610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06207e+03 1.24743e+04 2.41125e+01 5.84322e+01 -9.07001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54934e+04 -1.54181e+04 -1.25993e+05 3.13388e+04 -9.46539e+04 Temperature Pressure (bar) Constr. rmsd 2.99771e+02 1.27997e+01 1.97104e-04 DD step 19330999 load imb.: force 18.7% Step Time Lambda 19331000 386620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04136e+03 1.24417e+04 2.57163e+01 6.42159e+01 -9.09082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50733e+04 -1.53500e+04 -1.25759e+05 3.14376e+04 -9.43209e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 9.25147e+00 1.85299e-04 DD step 19331499 load imb.: force 18.2% Step Time Lambda 19331500 386630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92065e+03 1.24241e+04 3.30982e+01 5.37315e+01 -9.06431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50918e+04 -1.53560e+04 -1.25659e+05 3.08128e+04 -9.48465e+04 Temperature Pressure (bar) Constr. rmsd 2.94740e+02 1.10375e+01 1.99661e-04 DD step 19331999 load imb.: force 21.2% Step Time Lambda 19332000 386640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92252e+03 1.22993e+04 3.22290e+01 8.14723e+01 -9.11903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45300e+04 -1.52197e+04 -1.25604e+05 3.12664e+04 -9.43381e+04 Temperature Pressure (bar) Constr. rmsd 2.99078e+02 -1.42664e+00 1.98986e-04 DD step 19332499 load imb.: force 23.8% Step Time Lambda 19332500 386650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15701e+03 1.23603e+04 3.33298e+01 4.82431e+01 -9.13339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46856e+04 -1.53023e+04 -1.25723e+05 3.09793e+04 -9.47436e+04 Temperature Pressure (bar) Constr. rmsd 2.96332e+02 -5.98729e+01 1.97610e-04 DD step 19332999 load imb.: force 18.2% Step Time Lambda 19333000 386660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12753e+03 1.20470e+04 3.88104e+01 5.98152e+01 -9.09399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48471e+04 -1.52044e+04 -1.25718e+05 3.14379e+04 -9.42804e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 -9.19597e+00 1.92560e-04 DD step 19333499 load imb.: force 18.6% Step Time Lambda 19333500 386670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00515e+03 1.23599e+04 3.60471e+01 6.24902e+01 -9.12934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50856e+04 -1.52477e+04 -1.26163e+05 3.11307e+04 -9.50324e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 3.25545e+00 1.94728e-04 DD step 19333999 load imb.: force 17.8% Step Time Lambda 19334000 386680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94844e+03 1.23677e+04 4.13430e+01 6.62182e+01 -9.04505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50102e+04 -1.52617e+04 -1.25299e+05 3.15416e+04 -9.37572e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 8.77575e+01 1.98874e-04 DD step 19334499 load imb.: force 22.6% Step Time Lambda 19334500 386690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96079e+03 1.23253e+04 3.23460e+01 4.69147e+01 -9.05694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46959e+04 -1.53347e+04 -1.25235e+05 3.16891e+04 -9.35455e+04 Temperature Pressure (bar) Constr. rmsd 3.03122e+02 5.63513e+00 2.03675e-04 DD step 19334999 load imb.: force 17.0% Step Time Lambda 19335000 386700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09020e+03 1.22731e+04 3.46001e+01 5.97269e+01 -9.13688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48241e+04 -1.52904e+04 -1.26026e+05 3.14310e+04 -9.45947e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 -9.93409e-01 2.02480e-04 DD step 19335499 load imb.: force 27.6% Step Time Lambda 19335500 386710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05879e+03 1.21680e+04 4.80186e+01 7.78742e+01 -9.11662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43387e+04 -1.52035e+04 -1.25356e+05 3.09927e+04 -9.43630e+04 Temperature Pressure (bar) Constr. rmsd 2.96460e+02 -9.77974e+01 1.93872e-04 DD step 19335999 load imb.: force 20.7% Step Time Lambda 19336000 386720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09278e+03 1.23416e+04 4.47711e+01 7.62952e+01 -9.15248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45419e+04 -1.51721e+04 -1.25683e+05 3.15227e+04 -9.41606e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 -5.11057e+01 2.03446e-04 DD step 19336499 load imb.: force 18.5% Step Time Lambda 19336500 386730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13298e+03 1.22472e+04 2.48871e+01 6.56002e+01 -9.12097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51931e+04 -1.52464e+04 -1.26179e+05 3.15793e+04 -9.45993e+04 Temperature Pressure (bar) Constr. rmsd 3.02071e+02 1.09435e+01 1.96119e-04 DD step 19336999 load imb.: force 19.2% Step Time Lambda 19337000 386740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07938e+03 1.24534e+04 2.53297e+01 5.81684e+01 -9.10208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52177e+04 -1.53873e+04 -1.26009e+05 3.11795e+04 -9.48299e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 -3.02011e+01 2.00159e-04 DD step 19337499 load imb.: force 21.7% Step Time Lambda 19337500 386750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90410e+03 1.24728e+04 3.31250e+01 5.71648e+01 -9.09669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55876e+04 -1.52733e+04 -1.26361e+05 3.10787e+04 -9.52819e+04 Temperature Pressure (bar) Constr. rmsd 2.97283e+02 1.23468e+01 1.90084e-04 DD step 19337999 load imb.: force 21.3% Step Time Lambda 19338000 386760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02747e+03 1.24559e+04 3.38262e+01 5.39359e+01 -9.17235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48228e+04 -1.53507e+04 -1.26326e+05 3.16970e+04 -9.46290e+04 Temperature Pressure (bar) Constr. rmsd 3.03197e+02 -3.26583e+01 2.08478e-04 DD step 19338499 load imb.: force 20.7% Step Time Lambda 19338500 386770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12103e+03 1.23618e+04 4.96431e+01 5.31676e+01 -9.13050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54328e+04 -1.53405e+04 -1.26493e+05 3.16726e+04 -9.48201e+04 Temperature Pressure (bar) Constr. rmsd 3.02963e+02 -1.83531e+01 2.07538e-04 DD step 19338999 load imb.: force 21.8% Step Time Lambda 19339000 386780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98045e+03 1.22800e+04 3.61968e+01 5.40764e+01 -9.07615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47261e+04 -1.51713e+04 -1.25308e+05 3.12372e+04 -9.40710e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 1.39231e+00 1.96006e-04 DD step 19339499 load imb.: force 22.6% Step Time Lambda 19339500 386790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10095e+03 1.25574e+04 5.13436e+01 5.94676e+01 -9.08844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43146e+04 -1.53891e+04 -1.24819e+05 3.13754e+04 -9.34436e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 -7.51767e+01 1.91109e-04 DD step 19339999 load imb.: force 19.7% Step Time Lambda 19340000 386800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02306e+03 1.24032e+04 4.93342e+01 4.92718e+01 -9.08613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49524e+04 -1.51795e+04 -1.25468e+05 3.17260e+04 -9.37424e+04 Temperature Pressure (bar) Constr. rmsd 3.03474e+02 -9.40810e+00 2.03170e-04 DD step 19340499 load imb.: force 18.8% Step Time Lambda 19340500 386810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95572e+03 1.20396e+04 4.40967e+01 7.16330e+01 -9.05870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42795e+04 -1.49837e+04 -1.24739e+05 3.16698e+04 -9.30692e+04 Temperature Pressure (bar) Constr. rmsd 3.02937e+02 -2.46152e+01 1.96977e-04 DD step 19340999 load imb.: force 18.7% Step Time Lambda 19341000 386820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97076e+03 1.21328e+04 5.26081e+01 5.66866e+01 -9.09809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44831e+04 -1.51960e+04 -1.25447e+05 3.11883e+04 -9.42590e+04 Temperature Pressure (bar) Constr. rmsd 2.98331e+02 -3.95086e+01 1.96523e-04 DD step 19341499 load imb.: force 20.3% Step Time Lambda 19341500 386830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01435e+03 1.25486e+04 5.19369e+01 6.11546e+01 -9.07869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47903e+04 -1.52340e+04 -1.25135e+05 3.11921e+04 -9.39431e+04 Temperature Pressure (bar) Constr. rmsd 2.98368e+02 6.14526e+01 1.98892e-04 DD step 19341999 load imb.: force 20.0% Step Time Lambda 19342000 386840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15457e+03 1.22905e+04 3.87716e+01 5.94393e+01 -9.05521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51247e+04 -1.52661e+04 -1.25400e+05 3.13581e+04 -9.40415e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 8.87730e+01 1.97413e-04 DD step 19342499 load imb.: force 16.8% Step Time Lambda 19342500 386850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04958e+03 1.21221e+04 3.32806e+01 4.85612e+01 -9.09322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51840e+04 -1.51242e+04 -1.25987e+05 3.15760e+04 -9.44109e+04 Temperature Pressure (bar) Constr. rmsd 3.02039e+02 5.17993e+01 1.85789e-04 DD step 19342999 load imb.: force 18.2% Step Time Lambda 19343000 386860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01514e+03 1.21999e+04 3.53218e+01 5.51144e+01 -9.08244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45895e+04 -1.52484e+04 -1.25357e+05 3.14629e+04 -9.38939e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 3.15617e+01 2.02919e-04 DD step 19343499 load imb.: force 19.5% Step Time Lambda 19343500 386870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13472e+03 1.23973e+04 3.53010e+01 7.19183e+01 -9.06193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54646e+04 -1.52539e+04 -1.25699e+05 3.13467e+04 -9.43519e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 5.54325e+01 1.98673e-04 DD step 19343999 load imb.: force 18.1% Step Time Lambda 19344000 386880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10723e+03 1.23721e+04 6.17387e+01 3.27418e+01 -9.09099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49152e+04 -1.52963e+04 -1.25548e+05 3.16598e+04 -9.38877e+04 Temperature Pressure (bar) Constr. rmsd 3.02842e+02 -7.15966e+00 1.97534e-04 DD step 19344499 load imb.: force 17.9% Step Time Lambda 19344500 386890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94260e+03 1.20950e+04 3.90767e+01 5.68597e+01 -9.07994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48473e+04 -1.51461e+04 -1.25659e+05 3.16274e+04 -9.40317e+04 Temperature Pressure (bar) Constr. rmsd 3.02532e+02 3.06677e+01 2.06386e-04 DD step 19344999 load imb.: force 19.0% Step Time Lambda 19345000 386900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92391e+03 1.23783e+04 3.18169e+01 5.56736e+01 -9.09106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44723e+04 -1.52886e+04 -1.25282e+05 3.19075e+04 -9.33742e+04 Temperature Pressure (bar) Constr. rmsd 3.05211e+02 2.12377e+01 1.96029e-04 DD step 19345499 load imb.: force 18.5% Step Time Lambda 19345500 386910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27324e+03 1.24509e+04 3.24305e+01 6.12202e+01 -9.10349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48755e+04 -1.53667e+04 -1.25459e+05 3.16546e+04 -9.38045e+04 Temperature Pressure (bar) Constr. rmsd 3.02792e+02 -8.00139e+01 1.91404e-04 DD step 19345999 load imb.: force 20.3% Step Time Lambda 19346000 386920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99124e+03 1.20976e+04 3.91488e+01 5.93514e+01 -9.08490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48160e+04 -1.51825e+04 -1.25660e+05 3.13947e+04 -9.42655e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 1.18219e+02 1.97697e-04 DD step 19346499 load imb.: force 18.5% Step Time Lambda 19346500 386930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00258e+03 1.24387e+04 2.75007e+01 5.60463e+01 -9.13756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48578e+04 -1.52430e+04 -1.25952e+05 3.12821e+04 -9.46694e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 -1.02022e+02 1.94748e-04 DD step 19346999 load imb.: force 18.8% Step Time Lambda 19347000 386940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06602e+03 1.22374e+04 3.52528e+01 4.52252e+01 -9.08379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49279e+04 -1.51880e+04 -1.25570e+05 3.16689e+04 -9.39011e+04 Temperature Pressure (bar) Constr. rmsd 3.02928e+02 4.28807e+01 2.08155e-04 DD step 19347499 load imb.: force 20.0% Step Time Lambda 19347500 386950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99458e+03 1.21048e+04 2.52210e+01 6.89071e+01 -9.07673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49971e+04 -1.53136e+04 -1.25885e+05 3.12658e+04 -9.46188e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 3.94322e+01 2.01628e-04 DD step 19347999 load imb.: force 21.6% Step Time Lambda 19348000 386960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04597e+03 1.23417e+04 3.08228e+01 6.32506e+01 -9.09000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49452e+04 -1.53614e+04 -1.25725e+05 3.14636e+04 -9.42614e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 6.15389e+01 1.96323e-04 DD step 19348499 load imb.: force 22.2% Step Time Lambda 19348500 386970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88836e+03 1.22316e+04 3.53808e+01 4.42674e+01 -9.11884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47575e+04 -1.50768e+04 -1.25823e+05 3.12279e+04 -9.45952e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 -5.57885e+00 1.97976e-04 DD step 19348999 load imb.: force 17.7% Step Time Lambda 19349000 386980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16879e+03 1.22527e+04 3.47238e+01 6.80610e+01 -9.10658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41626e+04 -1.52909e+04 -1.24995e+05 3.17439e+04 -9.32511e+04 Temperature Pressure (bar) Constr. rmsd 3.03646e+02 2.64254e+01 2.01035e-04 DD step 19349499 load imb.: force 17.9% Step Time Lambda 19349500 386990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12599e+03 1.22338e+04 4.16801e+01 7.03346e+01 -9.07048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46141e+04 -1.52988e+04 -1.25146e+05 3.08768e+04 -9.42691e+04 Temperature Pressure (bar) Constr. rmsd 2.95352e+02 -3.30198e+01 1.89967e-04 DD step 19349999 load imb.: force 19.0% Step Time Lambda 19350000 387000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03083e+03 1.21275e+04 3.37837e+01 5.69641e+01 -9.09984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47805e+04 -1.51903e+04 -1.25720e+05 3.11743e+04 -9.45457e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 -3.16928e+01 1.95250e-04 DD step 19350499 load imb.: force 22.9% Step Time Lambda 19350500 387010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02172e+03 1.21800e+04 4.08803e+01 6.32649e+01 -9.16793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45017e+04 -1.52131e+04 -1.26088e+05 3.12616e+04 -9.48266e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 -3.20530e+01 1.85500e-04 DD step 19350999 load imb.: force 20.5% Step Time Lambda 19351000 387020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04375e+03 1.22874e+04 2.39226e+01 7.83010e+01 -9.18020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46039e+04 -1.52862e+04 -1.26259e+05 3.15462e+04 -9.47125e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 3.46282e+01 1.95762e-04 DD step 19351499 load imb.: force 17.7% Step Time Lambda 19351500 387030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17485e+03 1.22969e+04 2.98209e+01 6.98010e+01 -9.11520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49100e+04 -1.53014e+04 -1.25792e+05 3.14518e+04 -9.43401e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 8.50696e+01 1.95823e-04 DD step 19351999 load imb.: force 18.0% Step Time Lambda 19352000 387040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08373e+03 1.27273e+04 5.54177e+01 6.99713e+01 -9.09739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56929e+04 -1.54515e+04 -1.26182e+05 3.15442e+04 -9.46378e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 6.31554e+01 2.08287e-04 DD step 19352499 load imb.: force 21.5% Step Time Lambda 19352500 387050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10087e+03 1.23483e+04 3.16875e+01 7.60478e+01 -9.12287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50833e+04 -1.53246e+04 -1.26080e+05 3.12125e+04 -9.48673e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 1.55312e+01 2.08133e-04 DD step 19352999 load imb.: force 17.2% Step Time Lambda 19353000 387060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01092e+03 1.22415e+04 3.61760e+01 6.73029e+01 -9.14098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44531e+04 -1.51610e+04 -1.25668e+05 3.12872e+04 -9.43808e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 -1.32240e+02 1.84838e-04 DD step 19353499 load imb.: force 19.9% Step Time Lambda 19353500 387070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04252e+03 1.23951e+04 2.42497e+01 5.05375e+01 -9.05591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51363e+04 -1.53916e+04 -1.25575e+05 3.14656e+04 -9.41090e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 1.64231e+01 1.90734e-04 DD step 19353999 load imb.: force 20.3% Step Time Lambda 19354000 387080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00960e+03 1.23416e+04 3.10895e+01 6.11498e+01 -9.15696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48886e+04 -1.51778e+04 -1.26193e+05 3.09829e+04 -9.52096e+04 Temperature Pressure (bar) Constr. rmsd 2.96367e+02 -6.17793e+01 1.92473e-04 DD step 19354499 load imb.: force 20.5% Step Time Lambda 19354500 387090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06491e+03 1.24157e+04 3.48706e+01 5.86064e+01 -9.11749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41583e+04 -1.52285e+04 -1.24988e+05 3.16202e+04 -9.33674e+04 Temperature Pressure (bar) Constr. rmsd 3.02462e+02 -2.80134e+01 1.96765e-04 DD step 19354999 load imb.: force 19.8% Step Time Lambda 19355000 387100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23883e+03 1.21380e+04 1.91527e+01 5.32296e+01 -9.11729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46815e+04 -1.52540e+04 -1.25659e+05 3.15059e+04 -9.41533e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -3.41251e+01 1.99844e-04 DD step 19355499 load imb.: force 17.2% Step Time Lambda 19355500 387110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15896e+03 1.23136e+04 3.30810e+01 6.82669e+01 -9.08510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45563e+04 -1.51884e+04 -1.25022e+05 3.14847e+04 -9.35371e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 7.08542e+01 1.92201e-04 DD step 19355999 load imb.: force 18.7% Step Time Lambda 19356000 387120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22308e+03 1.22400e+04 3.13570e+01 5.87752e+01 -9.11512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48295e+04 -1.52226e+04 -1.25650e+05 3.17411e+04 -9.39090e+04 Temperature Pressure (bar) Constr. rmsd 3.03619e+02 2.26523e+01 1.98777e-04 DD step 19356499 load imb.: force 20.5% Step Time Lambda 19356500 387130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01901e+03 1.21087e+04 4.17307e+01 6.08669e+01 -9.12405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40448e+04 -1.50415e+04 -1.25097e+05 3.12652e+04 -9.38313e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 2.70059e+00 1.94011e-04 DD step 19356999 load imb.: force 18.2% Step Time Lambda 19357000 387140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83030e+03 1.24441e+04 2.88605e+01 5.73869e+01 -9.06983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45294e+04 -1.52962e+04 -1.25163e+05 3.16836e+04 -9.34797e+04 Temperature Pressure (bar) Constr. rmsd 3.03069e+02 -6.62217e+00 1.98727e-04 DD step 19357499 load imb.: force 22.4% Step Time Lambda 19357500 387150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16021e+03 1.23540e+04 3.24546e+01 5.10958e+01 -9.09958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46481e+04 -1.53954e+04 -1.25442e+05 3.15012e+04 -9.39403e+04 Temperature Pressure (bar) Constr. rmsd 3.01324e+02 6.06044e+01 2.02098e-04 DD step 19357999 load imb.: force 22.8% Step Time Lambda 19358000 387160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07970e+03 1.23572e+04 3.00023e+01 6.23100e+01 -9.11920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45185e+04 -1.53642e+04 -1.25545e+05 3.12557e+04 -9.42898e+04 Temperature Pressure (bar) Constr. rmsd 2.98976e+02 -5.08106e+00 1.92606e-04 DD step 19358499 load imb.: force 21.1% Step Time Lambda 19358500 387170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98933e+03 1.22422e+04 2.73524e+01 5.85458e+01 -9.05583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50586e+04 -1.51942e+04 -1.25494e+05 3.15149e+04 -9.39787e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 -1.86014e+01 1.84376e-04 DD step 19358999 load imb.: force 19.6% Step Time Lambda 19359000 387180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89377e+03 1.21244e+04 2.06754e+01 7.48501e+01 -9.07162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42860e+04 -1.51336e+04 -1.25022e+05 3.15711e+04 -9.34510e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 -2.99014e+01 2.01404e-04 DD step 19359499 load imb.: force 19.7% Step Time Lambda 19359500 387190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13609e+03 1.24224e+04 2.71914e+01 6.18490e+01 -9.11576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45207e+04 -1.53412e+04 -1.25372e+05 3.14390e+04 -9.39330e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 -3.34787e+01 2.01261e-04 DD step 19359999 load imb.: force 20.5% Step Time Lambda 19360000 387200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06867e+03 1.19687e+04 2.76081e+01 7.05112e+01 -9.14499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38681e+04 -1.51645e+04 -1.25347e+05 3.14929e+04 -9.38542e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 -2.93165e+01 1.89707e-04 DD step 19360499 load imb.: force 23.6% Step Time Lambda 19360500 387210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93805e+03 1.23667e+04 3.88930e+01 5.53052e+01 -9.08347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48186e+04 -1.51084e+04 -1.25363e+05 3.11517e+04 -9.42110e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 -4.11545e+01 1.85480e-04 DD step 19360999 load imb.: force 20.5% Step Time Lambda 19361000 387220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08549e+03 1.23092e+04 1.77397e+01 6.82571e+01 -9.07995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43299e+04 -1.52240e+04 -1.24873e+05 3.16238e+04 -9.32488e+04 Temperature Pressure (bar) Constr. rmsd 3.02498e+02 1.05091e+02 2.06897e-04 DD step 19361499 load imb.: force 17.7% Step Time Lambda 19361500 387230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02388e+03 1.21632e+04 2.96439e+01 6.27360e+01 -9.10508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49429e+04 -1.53205e+04 -1.26035e+05 3.10990e+04 -9.49357e+04 Temperature Pressure (bar) Constr. rmsd 2.97477e+02 4.01308e+01 1.84312e-04 DD step 19361999 load imb.: force 18.3% Step Time Lambda 19362000 387240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19424e+03 1.25695e+04 2.56209e+01 8.53664e+01 -9.04699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51925e+04 -1.53634e+04 -1.25151e+05 3.10538e+04 -9.40973e+04 Temperature Pressure (bar) Constr. rmsd 2.97044e+02 2.10894e+01 2.08030e-04 DD step 19362499 load imb.: force 19.9% Step Time Lambda 19362500 387250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25060e+03 1.23201e+04 2.54055e+01 6.09574e+01 -9.11976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48621e+04 -1.52987e+04 -1.25701e+05 3.10232e+04 -9.46781e+04 Temperature Pressure (bar) Constr. rmsd 2.96752e+02 -2.20733e+01 1.96423e-04 DD step 19362999 load imb.: force 23.7% Step Time Lambda 19363000 387260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26952e+03 1.22235e+04 2.62264e+01 6.55454e+01 -9.09593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45271e+04 -1.53399e+04 -1.25242e+05 3.11508e+04 -9.40907e+04 Temperature Pressure (bar) Constr. rmsd 2.97973e+02 -9.51437e+01 1.94182e-04 DD step 19363499 load imb.: force 20.0% Step Time Lambda 19363500 387270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06083e+03 1.23692e+04 2.29519e+01 6.73831e+01 -9.13399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46370e+04 -1.51671e+04 -1.25624e+05 3.13426e+04 -9.42810e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 -5.37006e+01 1.91051e-04 DD step 19363999 load imb.: force 17.4% Step Time Lambda 19364000 387280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12040e+03 1.21859e+04 3.47070e+01 8.38916e+01 -9.08665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48955e+04 -1.52707e+04 -1.25608e+05 3.15171e+04 -9.40906e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 3.89815e+01 1.91360e-04 DD step 19364499 load imb.: force 19.0% Step Time Lambda 19364500 387290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97566e+03 1.23980e+04 2.65283e+01 7.29518e+01 -9.11312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49839e+04 -1.51872e+04 -1.25829e+05 3.12559e+04 -9.45732e+04 Temperature Pressure (bar) Constr. rmsd 2.98978e+02 -1.54983e+01 1.81178e-04 DD step 19364999 load imb.: force 18.6% Step Time Lambda 19365000 387300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17462e+03 1.24153e+04 3.09869e+01 6.98965e+01 -9.09197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49171e+04 -1.54477e+04 -1.25594e+05 3.12720e+04 -9.43217e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 -7.82125e+01 1.81346e-04 DD step 19365499 load imb.: force 19.9% Step Time Lambda 19365500 387310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21053e+03 1.23912e+04 2.84740e+01 8.36910e+01 -9.14388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49535e+04 -1.54116e+04 -1.26090e+05 3.12932e+04 -9.47968e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 -7.38155e+01 1.91268e-04 DD step 19365999 load imb.: force 21.6% Step Time Lambda 19366000 387320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97504e+03 1.25165e+04 1.51766e+01 8.13400e+01 -9.07821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48068e+04 -1.54644e+04 -1.25465e+05 3.09880e+04 -9.44773e+04 Temperature Pressure (bar) Constr. rmsd 2.96415e+02 -4.17472e+01 1.91485e-04 DD step 19366499 load imb.: force 19.2% Step Time Lambda 19366500 387330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96251e+03 1.21364e+04 2.71814e+01 6.34282e+01 -9.05898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54764e+04 -1.53383e+04 -1.26215e+05 3.15370e+04 -9.46780e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 7.17024e+00 1.94708e-04 DD step 19366999 load imb.: force 22.9% Step Time Lambda 19367000 387340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14217e+03 1.22971e+04 3.61700e+01 6.83820e+01 -9.13029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49639e+04 -1.54333e+04 -1.26156e+05 3.13165e+04 -9.48397e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 -7.34480e+00 2.00205e-04 DD step 19367499 load imb.: force 17.6% Step Time Lambda 19367500 387350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01621e+03 1.23411e+04 2.93774e+01 6.80295e+01 -9.08855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49659e+04 -1.53015e+04 -1.25698e+05 3.12442e+04 -9.44540e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 1.29315e+01 1.90735e-04 DD step 19367999 load imb.: force 20.3% Step Time Lambda 19368000 387360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01481e+03 1.22940e+04 2.93153e+01 6.33064e+01 -9.04377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46143e+04 -1.52079e+04 -1.24858e+05 3.11583e+04 -9.37002e+04 Temperature Pressure (bar) Constr. rmsd 2.98044e+02 -1.44468e+01 1.94469e-04 DD step 19368499 load imb.: force 23.2% Step Time Lambda 19368500 387370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06894e+03 1.22497e+04 2.68776e+01 6.38006e+01 -9.08146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44338e+04 -1.52517e+04 -1.25091e+05 3.13107e+04 -9.37802e+04 Temperature Pressure (bar) Constr. rmsd 2.99502e+02 -1.76714e+02 1.83559e-04 DD step 19368999 load imb.: force 19.5% Step Time Lambda 19369000 387380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19095e+03 1.24610e+04 3.61793e+01 6.51539e+01 -9.12463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51690e+04 -1.53051e+04 -1.25967e+05 3.12197e+04 -9.47474e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 2.53392e+01 1.87440e-04 DD step 19369499 load imb.: force 20.4% Step Time Lambda 19369500 387390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91697e+03 1.20531e+04 3.34803e+01 5.55631e+01 -9.13088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43454e+04 -1.51291e+04 -1.25724e+05 3.15415e+04 -9.41827e+04 Temperature Pressure (bar) Constr. rmsd 3.01709e+02 -4.87562e+01 1.95966e-04 DD step 19369999 load imb.: force 19.6% Step Time Lambda 19370000 387400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18381e+03 1.21362e+04 2.63538e+01 6.19771e+01 -9.07731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50656e+04 -1.52647e+04 -1.25695e+05 3.13681e+04 -9.43270e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 2.26937e+00 2.01470e-04 DD step 19370499 load imb.: force 22.5% Step Time Lambda 19370500 387410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13536e+03 1.22198e+04 1.99714e+01 5.65134e+01 -9.04972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50056e+04 -1.51851e+04 -1.25256e+05 3.14843e+04 -9.37719e+04 Temperature Pressure (bar) Constr. rmsd 3.01163e+02 1.09128e+01 2.00490e-04 DD step 19370999 load imb.: force 21.7% Step Time Lambda 19371000 387420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11045e+03 1.21483e+04 2.45989e+01 8.82562e+01 -9.14870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39440e+04 -1.51812e+04 -1.25241e+05 3.19586e+04 -9.32819e+04 Temperature Pressure (bar) Constr. rmsd 3.05700e+02 -3.47347e+01 1.89269e-04 DD step 19371499 load imb.: force 17.0% Step Time Lambda 19371500 387430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98628e+03 1.24095e+04 3.01959e+01 6.85386e+01 -9.08102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52242e+04 -1.53036e+04 -1.25843e+05 3.13159e+04 -9.45275e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 8.66730e+01 1.97304e-04 DD step 19371999 load imb.: force 22.6% Step Time Lambda 19372000 387440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97691e+03 1.22594e+04 3.59389e+01 7.85999e+01 -9.12090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43406e+04 -1.51315e+04 -1.25330e+05 3.11455e+04 -9.41846e+04 Temperature Pressure (bar) Constr. rmsd 2.97922e+02 -9.02048e+01 1.96760e-04 DD step 19372499 load imb.: force 22.5% Step Time Lambda 19372500 387450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01818e+03 1.22889e+04 2.82800e+01 5.00421e+01 -9.07811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45143e+04 -1.52134e+04 -1.25123e+05 3.13418e+04 -9.37815e+04 Temperature Pressure (bar) Constr. rmsd 2.99800e+02 -9.07960e+01 1.91315e-04 DD step 19372999 load imb.: force 18.0% Step Time Lambda 19373000 387460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11946e+03 1.21552e+04 4.47693e+01 6.66110e+01 -9.14521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40410e+04 -1.52081e+04 -1.25315e+05 3.16564e+04 -9.36587e+04 Temperature Pressure (bar) Constr. rmsd 3.02809e+02 -8.25424e+01 2.00573e-04 DD step 19373499 load imb.: force 21.8% Step Time Lambda 19373500 387470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18373e+03 1.23981e+04 4.36975e+01 6.97651e+01 -9.17674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53638e+04 -1.54540e+04 -1.26890e+05 3.16604e+04 -9.52296e+04 Temperature Pressure (bar) Constr. rmsd 3.02847e+02 -2.59471e+00 2.06264e-04 DD step 19373999 load imb.: force 25.1% Step Time Lambda 19374000 387480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10829e+03 1.22356e+04 3.14304e+01 9.89743e+01 -9.10990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41339e+04 -1.51725e+04 -1.24931e+05 3.12820e+04 -9.36492e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 -4.55505e+01 1.92028e-04 DD step 19374499 load imb.: force 17.6% Step Time Lambda 19374500 387490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90093e+03 1.24652e+04 3.31035e+01 5.59835e+01 -9.09363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52890e+04 -1.53519e+04 -1.26122e+05 3.11058e+04 -9.50162e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 -1.02841e+02 2.06897e-04 DD step 19374999 load imb.: force 20.1% Step Time Lambda 19375000 387500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74460e+03 1.24036e+04 3.40627e+01 5.34406e+01 -9.07208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54259e+04 -1.53191e+04 -1.26230e+05 3.17707e+04 -9.44594e+04 Temperature Pressure (bar) Constr. rmsd 3.03902e+02 8.66340e+01 2.08483e-04 DD step 19375499 load imb.: force 18.9% Step Time Lambda 19375500 387510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19165e+03 1.20508e+04 2.80461e+01 6.37802e+01 -9.10031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42702e+04 -1.52338e+04 -1.25173e+05 3.11345e+04 -9.40384e+04 Temperature Pressure (bar) Constr. rmsd 2.97816e+02 3.81009e+01 1.87021e-04 DD step 19375999 load imb.: force 19.8% Step Time Lambda 19376000 387520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23242e+03 1.20669e+04 3.21518e+01 7.58433e+01 -9.13031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45777e+04 -1.53063e+04 -1.25780e+05 3.13501e+04 -9.44298e+04 Temperature Pressure (bar) Constr. rmsd 2.99879e+02 1.94567e+00 1.84304e-04 DD step 19376499 load imb.: force 17.3% Step Time Lambda 19376500 387530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88256e+03 1.23860e+04 3.57480e+01 6.87006e+01 -9.06089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39701e+04 -1.51270e+04 -1.24333e+05 3.18217e+04 -9.25114e+04 Temperature Pressure (bar) Constr. rmsd 3.04390e+02 -3.54859e+01 2.02217e-04 DD step 19376999 load imb.: force 17.7% Step Time Lambda 19377000 387540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07931e+03 1.22563e+04 4.30230e+01 6.84292e+01 -9.05991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46094e+04 -1.52706e+04 -1.25032e+05 3.14611e+04 -9.35709e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 1.87590e+01 1.92477e-04 DD step 19377499 load imb.: force 21.1% Step Time Lambda 19377500 387550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09742e+03 1.25464e+04 3.29564e+01 8.10052e+01 -9.15942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51361e+04 -1.53148e+04 -1.26287e+05 3.16227e+04 -9.46648e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 2.28678e+01 1.97862e-04 DD step 19377999 load imb.: force 20.1% Step Time Lambda 19378000 387560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10385e+03 1.26310e+04 3.20564e+01 6.32624e+01 -9.06405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56000e+04 -1.54092e+04 -1.25820e+05 3.16173e+04 -9.42022e+04 Temperature Pressure (bar) Constr. rmsd 3.02435e+02 2.38234e+01 1.85311e-04 Writing checkpoint, step 19378205 at Fri Nov 28 02:17:35 2014 DD step 19378499 load imb.: force 20.0% Step Time Lambda 19378500 387570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01904e+03 1.21887e+04 3.04956e+01 5.30498e+01 -9.04096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50560e+04 -1.52104e+04 -1.25385e+05 3.14980e+04 -9.38867e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 -5.73121e+01 2.02623e-04 DD step 19378999 load imb.: force 17.5% Step Time Lambda 19379000 387580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16472e+03 1.20709e+04 3.71437e+01 8.77167e+01 -9.09959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36831e+04 -1.51597e+04 -1.24478e+05 3.17574e+04 -9.27208e+04 Temperature Pressure (bar) Constr. rmsd 3.03775e+02 -2.85432e+01 1.89439e-04 DD step 19379499 load imb.: force 21.5% Step Time Lambda 19379500 387590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06992e+03 1.22797e+04 3.44058e+01 6.12731e+01 -9.12306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47509e+04 -1.53370e+04 -1.25873e+05 3.09200e+04 -9.49532e+04 Temperature Pressure (bar) Constr. rmsd 2.95765e+02 1.29936e+01 1.88469e-04 DD step 19379999 load imb.: force 20.6% Step Time Lambda 19380000 387600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15886e+03 1.22125e+04 2.38231e+01 7.59007e+01 -9.10339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46484e+04 -1.52879e+04 -1.25499e+05 3.12811e+04 -9.42179e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 -2.53728e+01 1.91118e-04 DD step 19380499 load imb.: force 23.9% Step Time Lambda 19380500 387610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37470e+03 1.22551e+04 2.65327e+01 4.31431e+01 -9.11128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48909e+04 -1.53898e+04 -1.25694e+05 3.12899e+04 -9.44041e+04 Temperature Pressure (bar) Constr. rmsd 2.99304e+02 2.18009e+00 1.93878e-04 DD step 19380999 load imb.: force 20.2% Step Time Lambda 19381000 387620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21888e+03 1.21947e+04 4.01702e+01 6.13618e+01 -9.07382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48751e+04 -1.52576e+04 -1.25356e+05 3.09614e+04 -9.43944e+04 Temperature Pressure (bar) Constr. rmsd 2.96161e+02 2.91628e-01 1.89620e-04 DD step 19381499 load imb.: force 19.8% Step Time Lambda 19381500 387630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91531e+03 1.22184e+04 4.75730e+01 5.60042e+01 -9.06423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46812e+04 -1.52132e+04 -1.25299e+05 3.16108e+04 -9.36885e+04 Temperature Pressure (bar) Constr. rmsd 3.02373e+02 8.98518e+01 2.03674e-04 DD step 19381999 load imb.: force 19.8% Step Time Lambda 19382000 387640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29447e+03 1.24977e+04 3.99882e+01 8.36018e+01 -9.13459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48713e+04 -1.54942e+04 -1.25796e+05 3.11693e+04 -9.46263e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 -8.91246e+01 1.92215e-04 DD step 19382499 load imb.: force 19.2% Step Time Lambda 19382500 387650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97308e+03 1.22233e+04 2.12535e+01 4.70626e+01 -9.05554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43242e+04 -1.52889e+04 -1.24904e+05 3.11838e+04 -9.37200e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 -1.33061e+01 1.85583e-04 DD step 19382999 load imb.: force 20.5% Step Time Lambda 19383000 387660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14532e+03 1.23741e+04 3.56343e+01 7.50154e+01 -9.10455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48954e+04 -1.52847e+04 -1.25596e+05 3.15716e+04 -9.40240e+04 Temperature Pressure (bar) Constr. rmsd 3.01998e+02 4.81254e+01 1.91755e-04 DD step 19383499 load imb.: force 22.3% Step Time Lambda 19383500 387670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07322e+03 1.22518e+04 3.78489e+01 6.84517e+01 -9.18811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42607e+04 -1.51998e+04 -1.25910e+05 3.18750e+04 -9.40352e+04 Temperature Pressure (bar) Constr. rmsd 3.04900e+02 -4.89127e+01 2.14882e-04 DD step 19383999 load imb.: force 18.6% Step Time Lambda 19384000 387680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02527e+03 1.23762e+04 4.10017e+01 6.78159e+01 -9.12635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55326e+04 -1.53716e+04 -1.26657e+05 3.11329e+04 -9.55245e+04 Temperature Pressure (bar) Constr. rmsd 2.97801e+02 -6.95547e-01 2.00131e-04 DD step 19384499 load imb.: force 19.8% Step Time Lambda 19384500 387690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29157e+03 1.24734e+04 3.69690e+01 4.50895e+01 -9.11685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51486e+04 -1.53505e+04 -1.25821e+05 3.15747e+04 -9.42459e+04 Temperature Pressure (bar) Constr. rmsd 3.02027e+02 3.83941e+01 1.95750e-04 DD step 19384999 load imb.: force 19.0% Step Time Lambda 19385000 387700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11967e+03 1.22320e+04 5.33759e+01 4.96992e+01 -9.14524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48014e+04 -1.53192e+04 -1.26118e+05 3.14560e+04 -9.46622e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 2.37317e+01 2.12395e-04 DD step 19385499 load imb.: force 19.1% Step Time Lambda 19385500 387710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13914e+03 1.22178e+04 2.58952e+01 6.27540e+01 -9.11352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52343e+04 -1.53653e+04 -1.26289e+05 3.11864e+04 -9.51029e+04 Temperature Pressure (bar) Constr. rmsd 2.98313e+02 2.59969e+01 1.96669e-04 DD step 19385999 load imb.: force 19.5% Step Time Lambda 19386000 387720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95500e+03 1.23452e+04 4.13070e+01 5.82548e+01 -9.08070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47640e+04 -1.53829e+04 -1.25554e+05 3.19962e+04 -9.35579e+04 Temperature Pressure (bar) Constr. rmsd 3.06059e+02 -4.40406e+01 2.08502e-04 DD step 19386499 load imb.: force 19.5% Step Time Lambda 19386500 387730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01730e+03 1.23573e+04 3.66793e+01 5.34067e+01 -9.08293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51479e+04 -1.53248e+04 -1.25837e+05 3.15525e+04 -9.42848e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 4.99982e+01 2.01119e-04 DD step 19386999 load imb.: force 17.9% Step Time Lambda 19387000 387740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12106e+03 1.22189e+04 4.52010e+01 6.51193e+01 -9.08919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54649e+04 -1.53139e+04 -1.26220e+05 3.17224e+04 -9.44981e+04 Temperature Pressure (bar) Constr. rmsd 3.03440e+02 7.00204e+01 1.99963e-04 DD step 19387499 load imb.: force 18.3% Step Time Lambda 19387500 387750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94932e+03 1.23745e+04 3.25979e+01 5.14324e+01 -9.07622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50147e+04 -1.52639e+04 -1.25633e+05 3.15203e+04 -9.41126e+04 Temperature Pressure (bar) Constr. rmsd 3.01507e+02 -4.50166e-01 1.99088e-04 DD step 19387999 load imb.: force 17.9% Step Time Lambda 19388000 387760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07470e+03 1.23745e+04 3.46189e+01 6.92263e+01 -9.13363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43862e+04 -1.53491e+04 -1.25519e+05 3.17812e+04 -9.37374e+04 Temperature Pressure (bar) Constr. rmsd 3.04003e+02 4.45841e+01 2.08224e-04 DD step 19388499 load imb.: force 19.7% Step Time Lambda 19388500 387770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17404e+03 1.22471e+04 3.42520e+01 5.98322e+01 -9.10471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45097e+04 -1.53044e+04 -1.25346e+05 3.14648e+04 -9.38812e+04 Temperature Pressure (bar) Constr. rmsd 3.00976e+02 1.55444e+01 2.02965e-04 DD step 19388999 load imb.: force 23.3% Step Time Lambda 19389000 387780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87508e+03 1.23303e+04 2.72308e+01 4.91644e+01 -9.07884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47678e+04 -1.52862e+04 -1.25561e+05 3.11700e+04 -9.43907e+04 Temperature Pressure (bar) Constr. rmsd 2.98156e+02 -1.68102e+01 1.94068e-04 DD step 19389499 load imb.: force 22.0% Step Time Lambda 19389500 387790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16671e+03 1.22190e+04 5.20513e+01 6.32604e+01 -9.13110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46903e+04 -1.53447e+04 -1.25845e+05 3.15819e+04 -9.42631e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 3.18738e+01 1.92150e-04 DD step 19389999 load imb.: force 15.6% Step Time Lambda 19390000 387800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08212e+03 1.21699e+04 3.46033e+01 8.31394e+01 -9.12649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46033e+04 -1.50668e+04 -1.25565e+05 3.14837e+04 -9.40816e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 4.03985e+01 1.93877e-04 DD step 19390499 load imb.: force 20.6% Step Time Lambda 19390500 387810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07887e+03 1.23116e+04 2.91244e+01 4.82386e+01 -9.04530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52575e+04 -1.53298e+04 -1.25572e+05 3.18790e+04 -9.36934e+04 Temperature Pressure (bar) Constr. rmsd 3.04938e+02 4.45592e+01 1.96039e-04 DD step 19390999 load imb.: force 19.6% Step Time Lambda 19391000 387820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47035e+03 1.19446e+04 2.19698e+01 4.64909e+01 -9.08853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38155e+04 -1.51460e+04 -1.24363e+05 3.11070e+04 -9.32564e+04 Temperature Pressure (bar) Constr. rmsd 2.97554e+02 3.87659e+01 2.00924e-04 DD step 19391499 load imb.: force 20.1% Step Time Lambda 19391500 387830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14877e+03 1.23518e+04 2.94270e+01 5.92226e+01 -9.09660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52852e+04 -1.54450e+04 -1.26107e+05 3.14380e+04 -9.46690e+04 Temperature Pressure (bar) Constr. rmsd 3.00720e+02 -3.07923e+01 1.84756e-04 DD step 19391999 load imb.: force 19.6% Step Time Lambda 19392000 387840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84045e+03 1.22201e+04 2.50419e+01 6.76518e+01 -9.09438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46815e+04 -1.51727e+04 -1.25645e+05 3.15529e+04 -9.40918e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 2.96167e+01 1.95166e-04 DD step 19392499 load imb.: force 16.2% Step Time Lambda 19392500 387850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01362e+03 1.22179e+04 2.22354e+01 6.40160e+01 -9.10722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47519e+04 -1.53245e+04 -1.25831e+05 3.16017e+04 -9.42291e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 1.78980e+01 1.97228e-04 DD step 19392999 load imb.: force 16.7% Step Time Lambda 19393000 387860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86415e+03 1.22742e+04 2.44358e+01 5.10844e+01 -9.17155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50648e+04 -1.52525e+04 -1.26819e+05 3.19871e+04 -9.48318e+04 Temperature Pressure (bar) Constr. rmsd 3.05972e+02 -2.05115e+01 1.96096e-04 DD step 19393499 load imb.: force 21.0% Step Time Lambda 19393500 387870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07305e+03 1.22887e+04 2.49306e+01 8.18661e+01 -9.07145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45165e+04 -1.52403e+04 -1.25003e+05 3.09270e+04 -9.40758e+04 Temperature Pressure (bar) Constr. rmsd 2.95832e+02 -1.21906e+02 1.96769e-04 DD step 19393999 load imb.: force 20.6% Step Time Lambda 19394000 387880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21070e+03 1.22545e+04 1.93146e+01 7.47664e+01 -9.10222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48969e+04 -1.54574e+04 -1.25817e+05 3.09943e+04 -9.48229e+04 Temperature Pressure (bar) Constr. rmsd 2.96476e+02 -1.91801e+00 2.06390e-04 DD step 19394499 load imb.: force 20.0% Step Time Lambda 19394500 387890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08890e+03 1.22715e+04 4.39160e+01 6.93264e+01 -9.05143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51240e+04 -1.53007e+04 -1.25465e+05 3.11405e+04 -9.43249e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 4.41765e+01 1.99623e-04 DD step 19394999 load imb.: force 19.5% Step Time Lambda 19395000 387900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95429e+03 1.22331e+04 3.74148e+01 7.20211e+01 -9.08395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49266e+04 -1.51721e+04 -1.25641e+05 3.16987e+04 -9.39427e+04 Temperature Pressure (bar) Constr. rmsd 3.03214e+02 -6.79364e+01 1.92065e-04 DD step 19395499 load imb.: force 16.3% Step Time Lambda 19395500 387910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12351e+03 1.21894e+04 3.34891e+01 6.38511e+01 -9.08016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41022e+04 -1.53181e+04 -1.24812e+05 3.09786e+04 -9.38331e+04 Temperature Pressure (bar) Constr. rmsd 2.96325e+02 -5.93102e+01 1.99487e-04 DD step 19395999 load imb.: force 18.6% Step Time Lambda 19396000 387920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93489e+03 1.22339e+04 2.80215e+01 6.26072e+01 -9.13072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47913e+04 -1.52825e+04 -1.26122e+05 3.09523e+04 -9.51692e+04 Temperature Pressure (bar) Constr. rmsd 2.96074e+02 -7.60440e+01 1.98110e-04 DD step 19396499 load imb.: force 17.9% Step Time Lambda 19396500 387930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02758e+03 1.24295e+04 3.95845e+01 6.93656e+01 -9.15102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52327e+04 -1.53076e+04 -1.26484e+05 3.12478e+04 -9.52366e+04 Temperature Pressure (bar) Constr. rmsd 2.98901e+02 -1.69860e+01 1.92873e-04 DD step 19396999 load imb.: force 19.9% Step Time Lambda 19397000 387940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18108e+03 1.23478e+04 2.08053e+01 5.60002e+01 -9.11416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55112e+04 -1.53972e+04 -1.26444e+05 3.12771e+04 -9.51671e+04 Temperature Pressure (bar) Constr. rmsd 2.99181e+02 -1.60277e+01 1.87750e-04 DD step 19397499 load imb.: force 20.4% Step Time Lambda 19397500 387950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10692e+03 1.22826e+04 3.03575e+01 7.19912e+01 -9.10167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51358e+04 -1.53576e+04 -1.26018e+05 3.07997e+04 -9.52185e+04 Temperature Pressure (bar) Constr. rmsd 2.94614e+02 -5.56750e-01 1.96263e-04 DD step 19397999 load imb.: force 18.5% Step Time Lambda 19398000 387960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12307e+03 1.22150e+04 2.59234e+01 6.60893e+01 -9.13374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46762e+04 -1.51369e+04 -1.25720e+05 3.16628e+04 -9.40576e+04 Temperature Pressure (bar) Constr. rmsd 3.02870e+02 -4.08034e+01 1.87961e-04 DD step 19398499 load imb.: force 18.5% Step Time Lambda 19398500 387970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03352e+03 1.20926e+04 3.92240e+01 6.42882e+01 -9.10043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45762e+04 -1.51544e+04 -1.25505e+05 3.14588e+04 -9.40465e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 3.98368e+01 2.02447e-04 DD step 19398999 load imb.: force 22.0% Step Time Lambda 19399000 387980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25081e+03 1.23552e+04 3.02009e+01 4.61561e+01 -9.10723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45338e+04 -1.53373e+04 -1.25261e+05 3.11347e+04 -9.41264e+04 Temperature Pressure (bar) Constr. rmsd 2.97819e+02 -3.15646e+01 1.87706e-04 DD step 19399499 load imb.: force 17.3% Step Time Lambda 19399500 387990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30896e+03 1.22449e+04 4.33793e+01 8.19904e+01 -9.07252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49666e+04 -1.52963e+04 -1.25309e+05 3.10837e+04 -9.42252e+04 Temperature Pressure (bar) Constr. rmsd 2.97331e+02 1.09935e+02 1.85311e-04 DD step 19399999 load imb.: force 19.7% Step Time Lambda 19400000 388000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01821e+03 1.23615e+04 2.87618e+01 4.63997e+01 -9.08312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49857e+04 -1.51939e+04 -1.25556e+05 3.11845e+04 -9.43714e+04 Temperature Pressure (bar) Constr. rmsd 2.98295e+02 -8.79249e+01 1.92535e-04 DD step 19400499 load imb.: force 19.2% Step Time Lambda 19400500 388010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96977e+03 1.21053e+04 2.72026e+01 6.46959e+01 -9.10144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45479e+04 -1.50717e+04 -1.25467e+05 3.14521e+04 -9.40149e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 3.62269e+01 2.01938e-04 DD step 19400999 load imb.: force 18.1% Step Time Lambda 19401000 388020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23164e+03 1.21918e+04 3.31985e+01 5.18199e+01 -9.14288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46935e+04 -1.52689e+04 -1.25883e+05 3.14667e+04 -9.44162e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 1.74741e+01 1.99480e-04 DD step 19401499 load imb.: force 22.2% Step Time Lambda 19401500 388030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98455e+03 1.21006e+04 2.28652e+01 7.21789e+01 -9.06934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53320e+04 -1.53165e+04 -1.26162e+05 3.13305e+04 -9.48312e+04 Temperature Pressure (bar) Constr. rmsd 2.99691e+02 1.43702e+02 2.00857e-04 DD step 19401999 load imb.: force 19.9% Step Time Lambda 19402000 388040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18756e+03 1.23773e+04 2.62857e+01 5.12816e+01 -9.09164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44455e+04 -1.52780e+04 -1.24998e+05 3.10715e+04 -9.39261e+04 Temperature Pressure (bar) Constr. rmsd 2.97214e+02 -5.18305e+01 1.97339e-04 DD step 19402499 load imb.: force 19.7% Step Time Lambda 19402500 388050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15990e+03 1.25531e+04 3.13900e+01 5.37625e+01 -9.11240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56449e+04 -1.54380e+04 -1.26409e+05 3.12448e+04 -9.51638e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 -3.67956e+01 1.96825e-04 DD step 19402999 load imb.: force 21.8% Step Time Lambda 19403000 388060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01009e+03 1.23407e+04 3.27679e+01 8.45760e+01 -9.08269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50032e+04 -1.53688e+04 -1.25731e+05 3.14210e+04 -9.43098e+04 Temperature Pressure (bar) Constr. rmsd 3.00557e+02 -6.56968e+01 1.82028e-04 DD step 19403499 load imb.: force 18.7% Step Time Lambda 19403500 388070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04609e+03 1.24492e+04 3.25689e+01 7.27312e+01 -9.15648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51238e+04 -1.52937e+04 -1.26382e+05 3.12136e+04 -9.51680e+04 Temperature Pressure (bar) Constr. rmsd 2.98573e+02 -8.34887e+00 2.00505e-04 DD step 19403999 load imb.: force 17.8% Step Time Lambda 19404000 388080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06564e+03 1.22674e+04 3.37514e+01 6.17141e+01 -9.13374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48077e+04 -1.52864e+04 -1.26003e+05 3.13042e+04 -9.46988e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 2.32853e+01 1.87694e-04 DD step 19404499 load imb.: force 20.1% Step Time Lambda 19404500 388090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07480e+03 1.22693e+04 2.86003e+01 6.06611e+01 -9.10684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51923e+04 -1.52806e+04 -1.26108e+05 3.15043e+04 -9.46037e+04 Temperature Pressure (bar) Constr. rmsd 3.01354e+02 8.11964e+01 2.04738e-04 DD step 19404999 load imb.: force 22.7% Step Time Lambda 19405000 388100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02535e+03 1.23758e+04 3.69206e+01 4.59907e+01 -9.11468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48073e+04 -1.53658e+04 -1.25836e+05 3.14382e+04 -9.43977e+04 Temperature Pressure (bar) Constr. rmsd 3.00721e+02 -2.05517e+01 2.08803e-04 DD step 19405499 load imb.: force 20.0% Step Time Lambda 19405500 388110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93862e+03 1.25522e+04 4.44683e+01 6.24635e+01 -9.09769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53310e+04 -1.52709e+04 -1.25981e+05 3.18446e+04 -9.41364e+04 Temperature Pressure (bar) Constr. rmsd 3.04609e+02 -3.59897e+01 2.00377e-04 DD step 19405999 load imb.: force 18.2% Step Time Lambda 19406000 388120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12499e+03 1.20276e+04 4.23398e+01 6.11784e+01 -9.12972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49269e+04 -1.51955e+04 -1.26163e+05 3.08937e+04 -9.52697e+04 Temperature Pressure (bar) Constr. rmsd 2.95513e+02 5.73483e+01 1.92384e-04 DD step 19406499 load imb.: force 23.9% Step Time Lambda 19406500 388130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97646e+03 1.21104e+04 3.48532e+01 6.42088e+01 -9.09841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43170e+04 -1.52805e+04 -1.25396e+05 3.18637e+04 -9.35320e+04 Temperature Pressure (bar) Constr. rmsd 3.04792e+02 -8.69742e+01 1.97467e-04 DD step 19406999 load imb.: force 23.6% Step Time Lambda 19407000 388140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07174e+03 1.23220e+04 3.70868e+01 4.92428e+01 -9.11104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46543e+04 -1.53735e+04 -1.25658e+05 3.14413e+04 -9.42168e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 4.72796e+00 2.01163e-04 DD step 19407499 load imb.: force 23.4% Step Time Lambda 19407500 388150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00956e+03 1.21737e+04 3.42788e+01 6.71445e+01 -9.15708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43268e+04 -1.53030e+04 -1.25916e+05 3.14520e+04 -9.44639e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 4.20897e+01 1.97817e-04 DD step 19407999 load imb.: force 19.3% Step Time Lambda 19408000 388160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89381e+03 1.22535e+04 2.89393e+01 5.24063e+01 -9.14466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43873e+04 -1.52336e+04 -1.25839e+05 3.09652e+04 -9.48737e+04 Temperature Pressure (bar) Constr. rmsd 2.96197e+02 -1.06195e+01 1.79711e-04 DD step 19408499 load imb.: force 21.6% Step Time Lambda 19408500 388170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15614e+03 1.24454e+04 3.95441e+01 4.47175e+01 -9.13713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52252e+04 -1.53872e+04 -1.26298e+05 3.10218e+04 -9.52762e+04 Temperature Pressure (bar) Constr. rmsd 2.96738e+02 -7.44436e+00 1.91479e-04 DD step 19408999 load imb.: force 18.9% Step Time Lambda 19409000 388180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23574e+03 1.22899e+04 3.19742e+01 5.68378e+01 -9.10194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49366e+04 -1.53082e+04 -1.25650e+05 3.16944e+04 -9.39554e+04 Temperature Pressure (bar) Constr. rmsd 3.03172e+02 -7.20218e+01 2.00810e-04 DD step 19409499 load imb.: force 17.1% Step Time Lambda 19409500 388190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06150e+03 1.21652e+04 3.08554e+01 5.74477e+01 -9.14080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46092e+04 -1.52833e+04 -1.25985e+05 3.12861e+04 -9.46993e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 2.04654e+00 1.96085e-04 DD step 19409999 load imb.: force 22.0% Step Time Lambda 19410000 388200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06361e+03 1.22778e+04 2.79657e+01 5.65360e+01 -9.09610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50324e+04 -1.53844e+04 -1.25952e+05 3.13220e+04 -9.46299e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 1.00363e+00 1.88255e-04 DD step 19410499 load imb.: force 19.7% Step Time Lambda 19410500 388210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98168e+03 1.22987e+04 4.00455e+01 7.90462e+01 -9.14100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46327e+04 -1.53553e+04 -1.25999e+05 3.13126e+04 -9.46860e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 -2.38503e+01 1.85605e-04 DD step 19410999 load imb.: force 18.5% Step Time Lambda 19411000 388220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96653e+03 1.21692e+04 3.23111e+01 6.07088e+01 -9.07348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45822e+04 -1.52315e+04 -1.25320e+05 3.17589e+04 -9.35609e+04 Temperature Pressure (bar) Constr. rmsd 3.03790e+02 -8.59775e+01 1.94358e-04 DD step 19411499 load imb.: force 17.4% Step Time Lambda 19411500 388230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16119e+03 1.20991e+04 3.81297e+01 4.67256e+01 -9.16010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46007e+04 -1.53467e+04 -1.26203e+05 3.12653e+04 -9.49379e+04 Temperature Pressure (bar) Constr. rmsd 2.99068e+02 -7.68914e+01 1.94111e-04 DD step 19411999 load imb.: force 19.1% Step Time Lambda 19412000 388240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10449e+03 1.21587e+04 2.33459e+01 7.64401e+01 -9.11098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47291e+04 -1.51973e+04 -1.25673e+05 3.14933e+04 -9.41799e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 -3.72198e+01 1.91242e-04 DD step 19412499 load imb.: force 18.0% Step Time Lambda 19412500 388250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17872e+03 1.23100e+04 2.66470e+01 6.78442e+01 -9.11862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44572e+04 -1.52446e+04 -1.25305e+05 3.12610e+04 -9.40439e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -2.84279e+01 1.83001e-04 DD step 19412999 load imb.: force 20.2% Step Time Lambda 19413000 388260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12542e+03 1.20989e+04 2.08068e+01 8.52571e+01 -9.13857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45627e+04 -1.52463e+04 -1.25864e+05 3.13320e+04 -9.45322e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 2.09847e+01 1.92003e-04 DD step 19413499 load imb.: force 17.5% Step Time Lambda 19413500 388270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08987e+03 1.23493e+04 3.34902e+01 5.30072e+01 -9.05791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51844e+04 -1.54029e+04 -1.25641e+05 3.19099e+04 -9.37310e+04 Temperature Pressure (bar) Constr. rmsd 3.05233e+02 2.55954e+01 1.93406e-04 DD step 19413999 load imb.: force 19.9% Step Time Lambda 19414000 388280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18146e+03 1.23384e+04 3.15179e+01 6.50992e+01 -9.14449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41815e+04 -1.54721e+04 -1.25482e+05 3.11059e+04 -9.43761e+04 Temperature Pressure (bar) Constr. rmsd 2.97543e+02 1.65650e+01 1.99511e-04 DD step 19414499 load imb.: force 19.5% Step Time Lambda 19414500 388290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19904e+03 1.22160e+04 2.24498e+01 6.41609e+01 -9.13028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46857e+04 -1.51664e+04 -1.25653e+05 3.12832e+04 -9.43701e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 6.95215e+01 1.98993e-04 DD step 19414999 load imb.: force 21.5% Step Time Lambda 19415000 388300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09146e+03 1.22286e+04 2.12328e+01 5.62368e+01 -9.11927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48396e+04 -1.52496e+04 -1.25884e+05 3.15579e+04 -9.43266e+04 Temperature Pressure (bar) Constr. rmsd 3.01867e+02 -2.46548e+01 2.02893e-04 DD step 19415499 load imb.: force 20.0% Step Time Lambda 19415500 388310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94653e+03 1.22497e+04 1.90190e+01 4.42932e+01 -9.12038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44834e+04 -1.52062e+04 -1.25634e+05 3.10280e+04 -9.46057e+04 Temperature Pressure (bar) Constr. rmsd 2.96798e+02 -7.32851e+01 1.99897e-04 DD step 19415999 load imb.: force 20.0% Step Time Lambda 19416000 388320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05132e+03 1.24050e+04 2.63892e+01 4.42613e+01 -9.12495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49090e+04 -1.53971e+04 -1.26029e+05 3.10171e+04 -9.50115e+04 Temperature Pressure (bar) Constr. rmsd 2.96694e+02 -9.44221e+00 1.93876e-04 DD step 19416499 load imb.: force 20.5% Step Time Lambda 19416500 388330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03622e+03 1.22166e+04 2.70952e+01 7.34421e+01 -9.13573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49510e+04 -1.53162e+04 -1.26271e+05 3.15484e+04 -9.47228e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 -2.21470e+01 1.94701e-04 DD step 19416999 load imb.: force 20.4% Step Time Lambda 19417000 388340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19256e+03 1.23787e+04 3.18548e+01 4.50910e+01 -9.11643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51859e+04 -1.55462e+04 -1.26248e+05 3.11051e+04 -9.51430e+04 Temperature Pressure (bar) Constr. rmsd 2.97536e+02 -7.64739e+00 1.90907e-04 DD step 19417499 load imb.: force 25.3% Step Time Lambda 19417500 388350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06166e+03 1.22285e+04 3.37050e+01 5.57665e+01 -9.10124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41522e+04 -1.51463e+04 -1.24931e+05 3.17492e+04 -9.31821e+04 Temperature Pressure (bar) Constr. rmsd 3.03696e+02 -1.13881e+01 1.86720e-04 DD step 19417999 load imb.: force 22.1% Step Time Lambda 19418000 388360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13082e+03 1.23114e+04 2.89943e+01 5.29306e+01 -9.18380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48018e+04 -1.54250e+04 -1.26541e+05 3.17563e+04 -9.47843e+04 Temperature Pressure (bar) Constr. rmsd 3.03765e+02 8.20311e+01 2.03203e-04 DD step 19418499 load imb.: force 23.3% Step Time Lambda 19418500 388370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05312e+03 1.22359e+04 3.66513e+01 7.84179e+01 -9.15112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43740e+04 -1.53339e+04 -1.25815e+05 3.15838e+04 -9.42313e+04 Temperature Pressure (bar) Constr. rmsd 3.02114e+02 -2.45930e+01 1.90378e-04 DD step 19418999 load imb.: force 16.1% Step Time Lambda 19419000 388380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98200e+03 1.21526e+04 4.44257e+01 5.45143e+01 -9.15002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44493e+04 -1.51954e+04 -1.25911e+05 3.17008e+04 -9.42106e+04 Temperature Pressure (bar) Constr. rmsd 3.03234e+02 -1.63533e+01 1.88370e-04 DD step 19419499 load imb.: force 16.2% Step Time Lambda 19419500 388390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25217e+03 1.22614e+04 2.76261e+01 5.69685e+01 -9.12054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51619e+04 -1.53485e+04 -1.26118e+05 3.07678e+04 -9.53497e+04 Temperature Pressure (bar) Constr. rmsd 2.94309e+02 -2.31079e+01 2.07323e-04 DD step 19419999 load imb.: force 21.9% Step Time Lambda 19420000 388400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06933e+03 1.22271e+04 3.52423e+01 6.29114e+01 -9.15006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46590e+04 -1.53368e+04 -1.26102e+05 3.09684e+04 -9.51333e+04 Temperature Pressure (bar) Constr. rmsd 2.96228e+02 -3.01213e+01 1.96587e-04 DD step 19420499 load imb.: force 19.1% Step Time Lambda 19420500 388410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00894e+03 1.21962e+04 2.36180e+01 5.19600e+01 -9.13318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48083e+04 -1.52391e+04 -1.26098e+05 3.19719e+04 -9.41266e+04 Temperature Pressure (bar) Constr. rmsd 3.05826e+02 -1.21241e+01 1.92485e-04 DD step 19420999 load imb.: force 18.2% Step Time Lambda 19421000 388420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03452e+03 1.22499e+04 2.46935e+01 4.77506e+01 -9.09130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48003e+04 -1.52545e+04 -1.25611e+05 3.12127e+04 -9.43982e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 2.35706e+02 1.94725e-04 DD step 19421499 load imb.: force 17.9% Step Time Lambda 19421500 388430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16957e+03 1.23670e+04 2.77720e+01 4.46044e+01 -9.10563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50657e+04 -1.53695e+04 -1.25882e+05 3.16434e+04 -9.42391e+04 Temperature Pressure (bar) Constr. rmsd 3.02684e+02 1.00328e+02 1.99873e-04 DD step 19421999 load imb.: force 19.9% Step Time Lambda 19422000 388440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92007e+03 1.21659e+04 1.67629e+01 5.83258e+01 -9.08944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50555e+04 -1.53127e+04 -1.26101e+05 3.12201e+04 -9.48813e+04 Temperature Pressure (bar) Constr. rmsd 2.98636e+02 3.17622e+01 2.05633e-04 DD step 19422499 load imb.: force 22.1% Step Time Lambda 19422500 388450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04302e+03 1.22564e+04 3.37231e+01 4.25724e+01 -9.09043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46266e+04 -1.53731e+04 -1.25528e+05 3.14418e+04 -9.40864e+04 Temperature Pressure (bar) Constr. rmsd 3.00756e+02 1.32927e+01 1.95045e-04 DD step 19422999 load imb.: force 19.6% Step Time Lambda 19423000 388460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10909e+03 1.21071e+04 6.63725e+01 6.45780e+01 -9.12157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50887e+04 -1.53423e+04 -1.26300e+05 3.12417e+04 -9.50579e+04 Temperature Pressure (bar) Constr. rmsd 2.98842e+02 1.33234e+02 2.04240e-04 DD step 19423499 load imb.: force 18.7% Step Time Lambda 19423500 388470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98365e+03 1.20538e+04 2.57309e+01 5.22341e+01 -9.06947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48821e+04 -1.51769e+04 -1.25638e+05 3.11490e+04 -9.44894e+04 Temperature Pressure (bar) Constr. rmsd 2.97955e+02 -3.52663e+01 1.87014e-04 DD step 19423999 load imb.: force 21.3% Step Time Lambda 19424000 388480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97909e+03 1.22052e+04 3.04723e+01 4.31978e+01 -9.11538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51558e+04 -1.53049e+04 -1.26357e+05 3.13001e+04 -9.50565e+04 Temperature Pressure (bar) Constr. rmsd 2.99401e+02 -2.22044e+01 1.93444e-04 DD step 19424499 load imb.: force 20.6% Step Time Lambda 19424500 388490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02647e+03 1.24227e+04 7.75017e+01 4.83160e+01 -9.13871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52811e+04 -1.54108e+04 -1.26504e+05 3.19884e+04 -9.45157e+04 Temperature Pressure (bar) Constr. rmsd 3.05984e+02 -9.78893e+01 1.98687e-04 DD step 19424999 load imb.: force 21.2% Step Time Lambda 19425000 388500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19754e+03 1.24829e+04 4.21570e+01 5.44984e+01 -9.09443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54813e+04 -1.55115e+04 -1.26160e+05 3.11903e+04 -9.49697e+04 Temperature Pressure (bar) Constr. rmsd 2.98351e+02 6.67593e+01 2.00990e-04 DD step 19425499 load imb.: force 21.4% Step Time Lambda 19425500 388510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05114e+03 1.20204e+04 4.30371e+01 4.98187e+01 -9.06828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51232e+04 -1.52980e+04 -1.25940e+05 3.12308e+04 -9.47089e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 8.32959e+01 1.93327e-04 DD step 19425999 load imb.: force 17.1% Step Time Lambda 19426000 388520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01006e+03 1.20886e+04 2.75777e+01 4.78255e+01 -9.03353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48421e+04 -1.52445e+04 -1.25248e+05 3.16980e+04 -9.35498e+04 Temperature Pressure (bar) Constr. rmsd 3.03207e+02 1.79845e+01 2.00927e-04 DD step 19426499 load imb.: force 19.6% Step Time Lambda 19426500 388530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13149e+03 1.24173e+04 3.25334e+01 6.13297e+01 -9.02834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52116e+04 -1.53839e+04 -1.25236e+05 3.11653e+04 -9.40710e+04 Temperature Pressure (bar) Constr. rmsd 2.98111e+02 3.73918e+01 1.91826e-04 DD step 19426999 load imb.: force 20.4% Step Time Lambda 19427000 388540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24951e+03 1.23206e+04 2.61640e+01 5.39218e+01 -9.14901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48847e+04 -1.52447e+04 -1.25969e+05 3.16745e+04 -9.42949e+04 Temperature Pressure (bar) Constr. rmsd 3.02982e+02 -1.71087e+01 1.97177e-04 DD step 19427499 load imb.: force 22.0% Step Time Lambda 19427500 388550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13980e+03 1.21857e+04 4.12496e+01 6.71132e+01 -9.17605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43438e+04 -1.53454e+04 -1.26016e+05 3.12232e+04 -9.47926e+04 Temperature Pressure (bar) Constr. rmsd 2.98665e+02 -6.29445e+01 1.98336e-04 DD step 19427999 load imb.: force 18.9% Step Time Lambda 19428000 388560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03275e+03 1.23295e+04 3.06286e+01 5.88897e+01 -9.09801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52976e+04 -1.52566e+04 -1.26082e+05 3.12724e+04 -9.48101e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 1.17686e+01 1.89846e-04 DD step 19428499 load imb.: force 19.3% Step Time Lambda 19428500 388570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92998e+03 1.23476e+04 2.22841e+01 7.03908e+01 -9.10674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51080e+04 -1.53527e+04 -1.26158e+05 3.08560e+04 -9.53018e+04 Temperature Pressure (bar) Constr. rmsd 2.95152e+02 -8.42234e+00 1.99630e-04 DD step 19428999 load imb.: force 19.6% Step Time Lambda 19429000 388580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01052e+03 1.21540e+04 4.14957e+01 5.33771e+01 -9.11019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47136e+04 -1.51077e+04 -1.25664e+05 3.17110e+04 -9.39528e+04 Temperature Pressure (bar) Constr. rmsd 3.03331e+02 -1.01518e+01 2.06230e-04 DD step 19429499 load imb.: force 18.4% Step Time Lambda 19429500 388590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09418e+03 1.21718e+04 2.95586e+01 6.16404e+01 -9.11801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51640e+04 -1.52862e+04 -1.26273e+05 3.15336e+04 -9.47395e+04 Temperature Pressure (bar) Constr. rmsd 3.01634e+02 -2.59987e+00 1.96711e-04 DD step 19429999 load imb.: force 18.7% Step Time Lambda 19430000 388600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95202e+03 1.23415e+04 1.89278e+01 8.54433e+01 -9.11198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47887e+04 -1.53360e+04 -1.25847e+05 3.19476e+04 -9.38990e+04 Temperature Pressure (bar) Constr. rmsd 3.05595e+02 -3.73458e+01 2.00717e-04 DD step 19430499 load imb.: force 22.1% Step Time Lambda 19430500 388610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85111e+03 1.20768e+04 3.17388e+01 6.13137e+01 -9.06177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42508e+04 -1.50799e+04 -1.24927e+05 3.18746e+04 -9.30528e+04 Temperature Pressure (bar) Constr. rmsd 3.04896e+02 6.67157e+00 1.98887e-04 DD step 19430999 load imb.: force 20.0% Step Time Lambda 19431000 388620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02714e+03 1.23002e+04 2.19747e+01 3.90727e+01 -9.13444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52535e+04 -1.53031e+04 -1.26513e+05 3.14593e+04 -9.50533e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 6.29787e+01 2.07813e-04 DD step 19431499 load imb.: force 24.7% Step Time Lambda 19431500 388630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18424e+03 1.22014e+04 2.94663e+01 6.48156e+01 -9.16134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50563e+04 -1.53613e+04 -1.26551e+05 3.16213e+04 -9.49299e+04 Temperature Pressure (bar) Constr. rmsd 3.02473e+02 4.17996e+01 1.89417e-04 DD step 19431999 load imb.: force 21.3% Step Time Lambda 19432000 388640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09507e+03 1.23647e+04 2.23361e+01 6.59695e+01 -9.07940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53034e+04 -1.52109e+04 -1.25760e+05 3.13282e+04 -9.44320e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 4.42354e+01 1.90439e-04 DD step 19432499 load imb.: force 20.7% Step Time Lambda 19432500 388650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09094e+03 1.21629e+04 2.52132e+01 6.65336e+01 -9.11012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46229e+04 -1.52612e+04 -1.25640e+05 3.19402e+04 -9.36994e+04 Temperature Pressure (bar) Constr. rmsd 3.05523e+02 -1.43905e+01 1.96293e-04 DD step 19432999 load imb.: force 16.6% Step Time Lambda 19433000 388660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15777e+03 1.23191e+04 3.38012e+01 5.92116e+01 -9.14897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51540e+04 -1.53469e+04 -1.26421e+05 3.16183e+04 -9.48024e+04 Temperature Pressure (bar) Constr. rmsd 3.02444e+02 5.15043e+01 2.00413e-04 DD step 19433499 load imb.: force 23.2% Step Time Lambda 19433500 388670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14888e+03 1.22196e+04 2.65374e+01 5.62901e+01 -9.13433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45021e+04 -1.52446e+04 -1.25639e+05 3.15030e+04 -9.41358e+04 Temperature Pressure (bar) Constr. rmsd 3.01342e+02 9.83296e+01 2.01155e-04 DD step 19433999 load imb.: force 19.5% Step Time Lambda 19434000 388680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28763e+03 1.23441e+04 2.89477e+01 7.98065e+01 -9.12119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45557e+04 -1.53183e+04 -1.25345e+05 3.11810e+04 -9.41644e+04 Temperature Pressure (bar) Constr. rmsd 2.98262e+02 5.01002e+01 1.88842e-04 DD step 19434499 load imb.: force 21.1% Step Time Lambda 19434500 388690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12094e+03 1.21776e+04 3.67588e+01 4.44985e+01 -9.14243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46874e+04 -1.51611e+04 -1.25893e+05 3.12688e+04 -9.46242e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 -7.30949e+00 1.95780e-04 DD step 19434999 load imb.: force 17.6% Step Time Lambda 19435000 388700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19651e+03 1.24876e+04 2.70842e+01 5.51786e+01 -9.10630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56916e+04 -1.54619e+04 -1.26450e+05 3.12513e+04 -9.51988e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 -6.03573e+00 2.01558e-04 DD step 19435499 load imb.: force 22.8% Step Time Lambda 19435500 388710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97270e+03 1.21994e+04 3.43360e+01 6.45945e+01 -9.12694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50862e+04 -1.52064e+04 -1.26291e+05 3.15822e+04 -9.47088e+04 Temperature Pressure (bar) Constr. rmsd 3.02099e+02 5.74642e+01 1.88533e-04 DD step 19435999 load imb.: force 18.3% Step Time Lambda 19436000 388720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21796e+03 1.23043e+04 3.52108e+01 7.48797e+01 -9.07501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54421e+04 -1.53425e+04 -1.25902e+05 3.16514e+04 -9.42509e+04 Temperature Pressure (bar) Constr. rmsd 3.02761e+02 4.34986e+01 1.87785e-04 DD step 19436499 load imb.: force 22.0% Step Time Lambda 19436500 388730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99740e+03 1.22143e+04 2.02161e+01 7.19411e+01 -9.13172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47391e+04 -1.52844e+04 -1.26037e+05 3.14128e+04 -9.46240e+04 Temperature Pressure (bar) Constr. rmsd 3.00479e+02 4.29168e+01 1.98650e-04 DD step 19436999 load imb.: force 18.8% Step Time Lambda 19437000 388740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08168e+03 1.20837e+04 3.73118e+01 5.15473e+01 -9.11496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45084e+04 -1.52630e+04 -1.25667e+05 3.14143e+04 -9.42523e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 -3.66464e+01 1.97617e-04 DD step 19437499 load imb.: force 20.2% Step Time Lambda 19437500 388750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26072e+03 1.21906e+04 4.13229e+01 8.13332e+01 -9.16093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44801e+04 -1.52918e+04 -1.25807e+05 3.10302e+04 -9.47770e+04 Temperature Pressure (bar) Constr. rmsd 2.96819e+02 -1.21481e+02 1.96384e-04 DD step 19437999 load imb.: force 20.7% Step Time Lambda 19438000 388760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12974e+03 1.21740e+04 2.07498e+01 5.92938e+01 -9.14152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42798e+04 -1.53028e+04 -1.25614e+05 3.10970e+04 -9.45171e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 -2.50602e+01 1.92404e-04 DD step 19438499 load imb.: force 18.7% Step Time Lambda 19438500 388770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13395e+03 1.22563e+04 2.38361e+01 6.50641e+01 -9.08850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58100e+04 -1.52259e+04 -1.26442e+05 3.14858e+04 -9.49559e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 5.67825e+01 1.98980e-04 DD step 19438999 load imb.: force 20.7% Step Time Lambda 19439000 388780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24796e+03 1.21292e+04 3.00839e+01 5.12189e+01 -9.12354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47028e+04 -1.53100e+04 -1.25790e+05 3.15582e+04 -9.42315e+04 Temperature Pressure (bar) Constr. rmsd 3.01870e+02 1.30247e+01 2.08076e-04 DD step 19439499 load imb.: force 20.5% Step Time Lambda 19439500 388790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12424e+03 1.22261e+04 2.57731e+01 5.45064e+01 -9.16726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48513e+04 -1.53043e+04 -1.26398e+05 3.10738e+04 -9.53238e+04 Temperature Pressure (bar) Constr. rmsd 2.97236e+02 -1.37559e+01 2.06513e-04 DD step 19439999 load imb.: force 17.9% Step Time Lambda 19440000 388800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25099e+03 1.22283e+04 3.02167e+01 5.44681e+01 -9.16126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50311e+04 -1.54349e+04 -1.26515e+05 3.13183e+04 -9.51964e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 -2.23137e+01 2.02257e-04 DD step 19440499 load imb.: force 22.0% Step Time Lambda 19440500 388810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17220e+03 1.21253e+04 2.34333e+01 4.63093e+01 -9.10674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52110e+04 -1.52161e+04 -1.26127e+05 3.09164e+04 -9.52108e+04 Temperature Pressure (bar) Constr. rmsd 2.95731e+02 -2.77779e+01 1.91568e-04 DD step 19440999 load imb.: force 22.0% Step Time Lambda 19441000 388820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96553e+03 1.22607e+04 3.55461e+01 5.62883e+01 -9.10751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49796e+04 -1.54416e+04 -1.26178e+05 3.12577e+04 -9.49206e+04 Temperature Pressure (bar) Constr. rmsd 2.98995e+02 -1.00175e+02 1.87014e-04 DD step 19441499 load imb.: force 17.3% Step Time Lambda 19441500 388830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12424e+03 1.22181e+04 2.40239e+01 8.20569e+01 -9.07187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48926e+04 -1.53530e+04 -1.25516e+05 3.16737e+04 -9.38423e+04 Temperature Pressure (bar) Constr. rmsd 3.02974e+02 2.20285e+01 2.00083e-04 DD step 19441999 load imb.: force 20.3% Step Time Lambda 19442000 388840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17674e+03 1.22355e+04 3.37521e+01 6.16722e+01 -9.17221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52018e+04 -1.53942e+04 -1.26810e+05 3.15408e+04 -9.52696e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 -5.19324e+01 2.02942e-04 DD step 19442499 load imb.: force 16.4% Step Time Lambda 19442500 388850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10734e+03 1.21769e+04 3.75922e+01 4.72036e+01 -9.04791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45617e+04 -1.52940e+04 -1.24966e+05 3.12546e+04 -9.37112e+04 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 6.99796e+01 1.99084e-04 DD step 19442999 load imb.: force 17.7% Step Time Lambda 19443000 388860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27685e+03 1.22773e+04 3.16540e+01 2.91285e+01 -9.08970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54532e+04 -1.54624e+04 -1.26198e+05 3.15290e+04 -9.46687e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 4.31922e+01 1.94296e-04 DD step 19443499 load imb.: force 17.9% Step Time Lambda 19443500 388870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96675e+03 1.22796e+04 2.65440e+01 7.46905e+01 -9.08237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48304e+04 -1.52969e+04 -1.25603e+05 3.15735e+04 -9.40299e+04 Temperature Pressure (bar) Constr. rmsd 3.02016e+02 4.46338e+01 1.97241e-04 DD step 19443999 load imb.: force 24.5% Step Time Lambda 19444000 388880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89503e+03 1.22782e+04 4.40960e+01 5.25853e+01 -9.11829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48894e+04 -1.51445e+04 -1.25947e+05 3.10593e+04 -9.48875e+04 Temperature Pressure (bar) Constr. rmsd 2.97097e+02 7.18516e+01 2.02015e-04 DD step 19444499 load imb.: force 20.8% Step Time Lambda 19444500 388890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99834e+03 1.23542e+04 3.03238e+01 5.86763e+01 -9.09316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46858e+04 -1.52413e+04 -1.25417e+05 3.16076e+04 -9.38096e+04 Temperature Pressure (bar) Constr. rmsd 3.02342e+02 2.51518e+01 1.97605e-04 DD step 19444999 load imb.: force 20.2% Step Time Lambda 19445000 388900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10455e+03 1.21742e+04 4.37074e+01 6.23421e+01 -9.11014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44571e+04 -1.51758e+04 -1.25349e+05 3.09030e+04 -9.44465e+04 Temperature Pressure (bar) Constr. rmsd 2.95602e+02 4.91884e+01 1.97289e-04 DD step 19445499 load imb.: force 19.6% Step Time Lambda 19445500 388910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31516e+03 1.22668e+04 4.12119e+01 5.73213e+01 -9.09941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49221e+04 -1.51791e+04 -1.25415e+05 3.18149e+04 -9.35999e+04 Temperature Pressure (bar) Constr. rmsd 3.04325e+02 3.99312e+01 1.93186e-04 DD step 19445999 load imb.: force 18.2% Step Time Lambda 19446000 388920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14586e+03 1.23518e+04 2.43658e+01 4.66019e+01 -9.13346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52006e+04 -1.53770e+04 -1.26344e+05 3.19657e+04 -9.43778e+04 Temperature Pressure (bar) Constr. rmsd 3.05768e+02 4.97512e+00 2.01325e-04 DD step 19446499 load imb.: force 20.3% Step Time Lambda 19446500 388930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01682e+03 1.22780e+04 2.71588e+01 5.94251e+01 -9.15012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44079e+04 -1.52857e+04 -1.25814e+05 3.18298e+04 -9.39838e+04 Temperature Pressure (bar) Constr. rmsd 3.04467e+02 -7.68382e+01 2.04708e-04 DD step 19446999 load imb.: force 18.9% Step Time Lambda 19447000 388940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05413e+03 1.20786e+04 3.45217e+01 5.71691e+01 -9.14395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45381e+04 -1.52502e+04 -1.26003e+05 3.16203e+04 -9.43829e+04 Temperature Pressure (bar) Constr. rmsd 3.02464e+02 -3.10015e+01 2.06732e-04 DD step 19447499 load imb.: force 16.6% Step Time Lambda 19447500 388950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12026e+03 1.22031e+04 2.72691e+01 5.87991e+01 -9.10703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45621e+04 -1.52062e+04 -1.25429e+05 3.15935e+04 -9.38358e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 9.25771e+00 1.94732e-04 DD step 19447999 load imb.: force 19.1% Step Time Lambda 19448000 388960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97086e+03 1.24521e+04 2.35537e+01 5.68228e+01 -9.09434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49942e+04 -1.52763e+04 -1.25711e+05 3.14469e+04 -9.42638e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 -5.09129e+01 2.00208e-04 DD step 19448499 load imb.: force 20.6% Step Time Lambda 19448500 388970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15370e+03 1.22662e+04 2.49340e+01 6.96325e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44255e+04 -1.52146e+04 -1.25410e+05 3.15551e+04 -9.38549e+04 Temperature Pressure (bar) Constr. rmsd 3.01840e+02 -5.60304e+01 2.05157e-04 DD step 19448999 load imb.: force 22.4% Step Time Lambda 19449000 388980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17879e+03 1.22923e+04 3.08334e+01 7.53954e+01 -9.11085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51561e+04 -1.54174e+04 -1.26105e+05 3.18049e+04 -9.42997e+04 Temperature Pressure (bar) Constr. rmsd 3.04229e+02 2.77512e+01 1.99407e-04 DD step 19449499 load imb.: force 20.4% Step Time Lambda 19449500 388990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15599e+03 1.21093e+04 2.72225e+01 4.58786e+01 -9.15375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44964e+04 -1.51702e+04 -1.25866e+05 3.08249e+04 -9.50409e+04 Temperature Pressure (bar) Constr. rmsd 2.94855e+02 -3.27074e+01 1.97483e-04 DD step 19449999 load imb.: force 17.3% Step Time Lambda 19450000 389000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02874e+03 1.22734e+04 4.28247e+01 6.59745e+01 -9.04820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50772e+04 -1.52675e+04 -1.25416e+05 3.17489e+04 -9.36667e+04 Temperature Pressure (bar) Constr. rmsd 3.03694e+02 7.54815e+01 2.00934e-04 DD step 19450499 load imb.: force 20.1% Step Time Lambda 19450500 389010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18844e+03 1.23428e+04 4.14255e+01 5.57403e+01 -9.17741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47605e+04 -1.54600e+04 -1.26366e+05 3.17691e+04 -9.45971e+04 Temperature Pressure (bar) Constr. rmsd 3.03887e+02 7.67667e+01 1.99167e-04 DD step 19450999 load imb.: force 21.2% Step Time Lambda 19451000 389020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35209e+03 1.22953e+04 3.85278e+01 5.13320e+01 -9.10704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49093e+04 -1.53159e+04 -1.25558e+05 3.16456e+04 -9.39127e+04 Temperature Pressure (bar) Constr. rmsd 3.02706e+02 8.40801e+01 2.05763e-04 DD step 19451499 load imb.: force 17.9% Step Time Lambda 19451500 389030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12830e+03 1.24038e+04 2.65775e+01 5.28105e+01 -9.06373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49014e+04 -1.52862e+04 -1.25213e+05 3.13686e+04 -9.38447e+04 Temperature Pressure (bar) Constr. rmsd 3.00056e+02 -8.39489e+01 1.89159e-04 DD step 19451999 load imb.: force 19.1% Step Time Lambda 19452000 389040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99027e+03 1.20921e+04 3.53955e+01 4.66269e+01 -9.12145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51694e+04 -1.51364e+04 -1.26356e+05 3.16256e+04 -9.47304e+04 Temperature Pressure (bar) Constr. rmsd 3.02514e+02 4.50482e+01 2.08447e-04 DD step 19452499 load imb.: force 18.1% Step Time Lambda 19452500 389050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29864e+03 1.22774e+04 3.27166e+01 4.96485e+01 -9.10324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50431e+04 -1.53132e+04 -1.25730e+05 3.14661e+04 -9.42642e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 -8.54507e+00 1.91997e-04 DD step 19452999 load imb.: force 17.5% Step Time Lambda 19453000 389060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03283e+03 1.24843e+04 5.49877e+01 7.86497e+01 -9.09884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57056e+04 -1.53968e+04 -1.26440e+05 3.11435e+04 -9.52966e+04 Temperature Pressure (bar) Constr. rmsd 2.97902e+02 -8.33827e+00 1.98160e-04 DD step 19453499 load imb.: force 18.8% Step Time Lambda 19453500 389070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15478e+03 1.22215e+04 4.21145e+01 7.24860e+01 -9.06189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51191e+04 -1.52222e+04 -1.25469e+05 3.11950e+04 -9.42743e+04 Temperature Pressure (bar) Constr. rmsd 2.98396e+02 8.10131e+00 1.90380e-04 DD step 19453999 load imb.: force 21.8% Step Time Lambda 19454000 389080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10423e+03 1.20783e+04 2.76347e+01 8.24901e+01 -9.12934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47257e+04 -1.51578e+04 -1.25884e+05 3.12862e+04 -9.45980e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 1.39813e+01 2.02220e-04 DD step 19454499 load imb.: force 18.6% Step Time Lambda 19454500 389090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99940e+03 1.21752e+04 3.95414e+01 6.92379e+01 -9.06447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50034e+04 -1.52416e+04 -1.25606e+05 3.15658e+04 -9.40404e+04 Temperature Pressure (bar) Constr. rmsd 3.01943e+02 -8.05077e+01 2.01617e-04 DD step 19454999 load imb.: force 18.5% Step Time Lambda 19455000 389100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10708e+03 1.21406e+04 3.70989e+01 8.75188e+01 -9.14393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46673e+04 -1.52213e+04 -1.25956e+05 3.17119e+04 -9.42437e+04 Temperature Pressure (bar) Constr. rmsd 3.03340e+02 1.04382e+01 1.92611e-04 DD step 19455499 load imb.: force 22.3% Step Time Lambda 19455500 389110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09403e+03 1.24031e+04 2.24388e+01 8.16477e+01 -9.01427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49785e+04 -1.53027e+04 -1.24823e+05 3.13270e+04 -9.34958e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 5.68137e+01 1.96886e-04 DD step 19455999 load imb.: force 23.4% Step Time Lambda 19456000 389120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18539e+03 1.20745e+04 3.68077e+01 4.84832e+01 -9.02592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45910e+04 -1.53264e+04 -1.24831e+05 3.15729e+04 -9.32586e+04 Temperature Pressure (bar) Constr. rmsd 3.02010e+02 6.05066e+01 1.97219e-04 DD step 19456499 load imb.: force 19.4% Step Time Lambda 19456500 389130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17933e+03 1.21603e+04 4.34206e+01 6.55615e+01 -9.07906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47543e+04 -1.53406e+04 -1.25437e+05 3.09757e+04 -9.44612e+04 Temperature Pressure (bar) Constr. rmsd 2.96298e+02 1.79694e+01 2.01040e-04 DD step 19456999 load imb.: force 22.0% Step Time Lambda 19457000 389140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99450e+03 1.23365e+04 4.52188e+01 5.56987e+01 -9.10219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50024e+04 -1.53403e+04 -1.25933e+05 3.14946e+04 -9.44382e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 -2.87580e+01 1.95091e-04 DD step 19457499 load imb.: force 19.8% Step Time Lambda 19457500 389150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15175e+03 1.23312e+04 2.94938e+01 5.11529e+01 -9.14035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49683e+04 -1.53472e+04 -1.26156e+05 3.13704e+04 -9.47851e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 -2.30950e+01 1.89099e-04 DD step 19457999 load imb.: force 19.2% Step Time Lambda 19458000 389160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98825e+03 1.24252e+04 4.53139e+01 6.58879e+01 -9.09881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52316e+04 -1.52690e+04 -1.25964e+05 3.13463e+04 -9.46178e+04 Temperature Pressure (bar) Constr. rmsd 2.99842e+02 -5.07971e+01 1.92722e-04 DD step 19458499 load imb.: force 17.2% Step Time Lambda 19458500 389170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31160e+03 1.23616e+04 4.15469e+01 6.89765e+01 -9.09686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52108e+04 -1.54602e+04 -1.25856e+05 3.13647e+04 -9.44912e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 -2.21279e+01 1.97791e-04 DD step 19458999 load imb.: force 18.8% Step Time Lambda 19459000 389180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97544e+03 1.23780e+04 2.41265e+01 4.95949e+01 -9.08486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47809e+04 -1.52919e+04 -1.25494e+05 3.13693e+04 -9.41249e+04 Temperature Pressure (bar) Constr. rmsd 3.00063e+02 5.33849e+01 1.90852e-04 DD step 19459499 load imb.: force 23.8% Step Time Lambda 19459500 389190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00336e+03 1.25402e+04 3.03599e+01 5.34879e+01 -9.11544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50273e+04 -1.53134e+04 -1.25868e+05 3.13805e+04 -9.44872e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 -9.57514e+01 1.91328e-04 DD step 19459999 load imb.: force 20.0% Step Time Lambda 19460000 389200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99849e+03 1.23302e+04 2.44851e+01 5.21999e+01 -9.15474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51663e+04 -1.51906e+04 -1.26499e+05 3.14985e+04 -9.50005e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 5.85772e+00 2.07203e-04 DD step 19460499 load imb.: force 18.9% Step Time Lambda 19460500 389210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99976e+03 1.22328e+04 3.81945e+01 9.56477e+01 -9.11355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50205e+04 -1.53076e+04 -1.26097e+05 3.11759e+04 -9.49213e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 5.43246e+01 1.96098e-04 DD step 19460999 load imb.: force 21.1% Step Time Lambda 19461000 389220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88782e+03 1.22801e+04 3.56449e+01 5.07210e+01 -9.10748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49690e+04 -1.51529e+04 -1.25942e+05 3.18339e+04 -9.41085e+04 Temperature Pressure (bar) Constr. rmsd 3.04506e+02 4.00483e+01 2.04764e-04 DD step 19461499 load imb.: force 20.9% Step Time Lambda 19461500 389230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99257e+03 1.19955e+04 2.62411e+01 7.48505e+01 -9.14808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42746e+04 -1.50890e+04 -1.25755e+05 3.16956e+04 -9.40596e+04 Temperature Pressure (bar) Constr. rmsd 3.03184e+02 -2.85895e+00 2.05089e-04 DD step 19461999 load imb.: force 17.4% Step Time Lambda 19462000 389240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08825e+03 1.22923e+04 2.73123e+01 5.99433e+01 -9.11797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44554e+04 -1.52433e+04 -1.25411e+05 3.13068e+04 -9.41038e+04 Temperature Pressure (bar) Constr. rmsd 2.99465e+02 -1.48081e+01 1.88271e-04 DD step 19462499 load imb.: force 17.4% Step Time Lambda 19462500 389250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27159e+03 1.22136e+04 4.54835e+01 6.96560e+01 -9.12189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49915e+04 -1.52817e+04 -1.25892e+05 3.12553e+04 -9.46366e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 4.10424e+01 1.93032e-04 DD step 19462999 load imb.: force 18.6% Step Time Lambda 19463000 389260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00824e+03 1.21701e+04 4.74018e+01 5.03481e+01 -9.14920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49626e+04 -1.52842e+04 -1.26463e+05 3.10783e+04 -9.53845e+04 Temperature Pressure (bar) Constr. rmsd 2.97279e+02 4.76515e+01 1.91288e-04 DD step 19463499 load imb.: force 19.7% Step Time Lambda 19463500 389270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14935e+03 1.24339e+04 3.12198e+01 6.07773e+01 -9.15752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47064e+04 -1.54188e+04 -1.26025e+05 3.14415e+04 -9.45836e+04 Temperature Pressure (bar) Constr. rmsd 3.00753e+02 -3.01689e+01 1.87405e-04 DD step 19463999 load imb.: force 19.5% Step Time Lambda 19464000 389280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86856e+03 1.23381e+04 3.69505e+01 5.27233e+01 -9.11464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47519e+04 -1.52401e+04 -1.25842e+05 3.14898e+04 -9.43522e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 -1.10330e+01 1.99594e-04 DD step 19464499 load imb.: force 16.5% Step Time Lambda 19464500 389290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99394e+03 1.22900e+04 2.81404e+01 6.02312e+01 -9.12082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46483e+04 -1.53113e+04 -1.25796e+05 3.19091e+04 -9.38865e+04 Temperature Pressure (bar) Constr. rmsd 3.05226e+02 2.45929e+00 2.00088e-04 DD step 19464999 load imb.: force 18.6% Step Time Lambda 19465000 389300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12729e+03 1.21546e+04 2.51702e+01 5.68481e+01 -9.13457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50060e+04 -1.54059e+04 -1.26394e+05 3.16291e+04 -9.47646e+04 Temperature Pressure (bar) Constr. rmsd 3.02548e+02 -4.66969e+01 2.06085e-04 DD step 19465499 load imb.: force 23.9% Step Time Lambda 19465500 389310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02032e+03 1.22653e+04 2.42715e+01 6.24562e+01 -9.16037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47029e+04 -1.53057e+04 -1.26240e+05 3.11590e+04 -9.50810e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 2.34241e+01 1.96640e-04 DD step 19465999 load imb.: force 21.1% Step Time Lambda 19466000 389320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08380e+03 1.22657e+04 4.04924e+01 8.37166e+01 -9.13064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46386e+04 -1.51549e+04 -1.25626e+05 3.15754e+04 -9.40507e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 5.30158e+01 2.06408e-04 DD step 19466499 load imb.: force 19.1% Step Time Lambda 19466500 389330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97779e+03 1.21689e+04 2.98693e+01 7.04045e+01 -9.07633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47523e+04 -1.51598e+04 -1.25428e+05 3.14435e+04 -9.39849e+04 Temperature Pressure (bar) Constr. rmsd 3.00773e+02 2.10270e+01 1.93354e-04 DD step 19466999 load imb.: force 21.7% Step Time Lambda 19467000 389340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96822e+03 1.21631e+04 2.96700e+01 5.21425e+01 -9.11106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47407e+04 -1.51145e+04 -1.25753e+05 3.13550e+04 -9.43976e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 7.82004e+01 2.07340e-04 DD step 19467499 load imb.: force 20.3% Step Time Lambda 19467500 389350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16818e+03 1.21927e+04 2.97880e+01 5.84485e+01 -9.10894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49164e+04 -1.52812e+04 -1.25838e+05 3.16347e+04 -9.42033e+04 Temperature Pressure (bar) Constr. rmsd 3.02601e+02 2.64996e+01 2.00314e-04 DD step 19467999 load imb.: force 19.3% Step Time Lambda 19468000 389360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91478e+03 1.22259e+04 3.72514e+01 5.32358e+01 -9.08073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50120e+04 -1.51838e+04 -1.25772e+05 3.10062e+04 -9.47659e+04 Temperature Pressure (bar) Constr. rmsd 2.96589e+02 -6.11958e+01 1.91586e-04 DD step 19468499 load imb.: force 19.2% Step Time Lambda 19468500 389370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99014e+03 1.21406e+04 3.35832e+01 5.62984e+01 -9.03459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51373e+04 -1.53667e+04 -1.25629e+05 3.10972e+04 -9.45321e+04 Temperature Pressure (bar) Constr. rmsd 2.97460e+02 -4.93006e+00 1.95139e-04 DD step 19468999 load imb.: force 19.6% Step Time Lambda 19469000 389380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18692e+03 1.23997e+04 2.10549e+01 5.36806e+01 -9.10474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47637e+04 -1.54120e+04 -1.25562e+05 3.13443e+04 -9.42174e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 5.22698e+01 1.93511e-04 DD step 19469499 load imb.: force 25.6% Step Time Lambda 19469500 389390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07933e+03 1.21782e+04 4.61172e+01 4.57079e+01 -9.09841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46603e+04 -1.52995e+04 -1.25594e+05 3.15241e+04 -9.40704e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 -2.15696e+01 1.88558e-04 DD step 19469999 load imb.: force 20.7% Step Time Lambda 19470000 389400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03444e+03 1.23460e+04 2.81445e+01 5.44510e+01 -9.08366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53475e+04 -1.53426e+04 -1.26064e+05 3.16290e+04 -9.44346e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 6.09085e+00 2.04156e-04 DD step 19470499 load imb.: force 20.1% Step Time Lambda 19470500 389410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23885e+03 1.22179e+04 2.59552e+01 6.63942e+01 -9.11510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49353e+04 -1.53716e+04 -1.25909e+05 3.18285e+04 -9.40802e+04 Temperature Pressure (bar) Constr. rmsd 3.04455e+02 2.45267e+01 1.98987e-04 DD step 19470999 load imb.: force 21.8% Step Time Lambda 19471000 389420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11071e+03 1.23662e+04 2.91702e+01 5.11307e+01 -9.06144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52475e+04 -1.53248e+04 -1.25630e+05 3.15080e+04 -9.41215e+04 Temperature Pressure (bar) Constr. rmsd 3.01390e+02 4.31261e+01 1.91112e-04 DD step 19471499 load imb.: force 21.3% Step Time Lambda 19471500 389430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98526e+03 1.22412e+04 3.01996e+01 7.47779e+01 -9.05610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51267e+04 -1.53121e+04 -1.25668e+05 3.07067e+04 -9.49616e+04 Temperature Pressure (bar) Constr. rmsd 2.93725e+02 -7.11841e+01 1.88164e-04 DD step 19471999 load imb.: force 19.6% Step Time Lambda 19472000 389440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99575e+03 1.23420e+04 4.54081e+01 7.20257e+01 -9.10169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50340e+04 -1.54928e+04 -1.26088e+05 3.15109e+04 -9.45776e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 1.23366e+01 1.87664e-04 DD step 19472499 load imb.: force 21.8% Step Time Lambda 19472500 389450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03416e+03 1.23471e+04 3.47385e+01 6.77714e+01 -9.09414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51639e+04 -1.52685e+04 -1.25890e+05 3.11466e+04 -9.47434e+04 Temperature Pressure (bar) Constr. rmsd 2.97933e+02 6.78636e+01 1.87817e-04 DD step 19472999 load imb.: force 20.5% Step Time Lambda 19473000 389460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13184e+03 1.21041e+04 2.82388e+01 7.14957e+01 -9.08889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47247e+04 -1.51771e+04 -1.25455e+05 3.16300e+04 -9.38249e+04 Temperature Pressure (bar) Constr. rmsd 3.02556e+02 6.18060e+01 1.91764e-04 DD step 19473499 load imb.: force 18.5% Step Time Lambda 19473500 389470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98881e+03 1.20594e+04 3.17101e+01 6.30448e+01 -9.13294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45190e+04 -1.52632e+04 -1.25969e+05 3.17789e+04 -9.41897e+04 Temperature Pressure (bar) Constr. rmsd 3.03981e+02 4.31370e+01 2.04823e-04 DD step 19473999 load imb.: force 18.1% Step Time Lambda 19474000 389480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17764e+03 1.23677e+04 2.55391e+01 5.69377e+01 -9.13472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46664e+04 -1.52876e+04 -1.25673e+05 3.15260e+04 -9.41474e+04 Temperature Pressure (bar) Constr. rmsd 3.01562e+02 3.10939e+01 1.85852e-04 DD step 19474499 load imb.: force 20.8% Step Time Lambda 19474500 389490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14535e+03 1.20702e+04 2.59917e+01 6.95788e+01 -9.13499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44306e+04 -1.53283e+04 -1.25798e+05 3.12225e+04 -9.45751e+04 Temperature Pressure (bar) Constr. rmsd 2.98658e+02 4.88252e+01 2.12876e-04 DD step 19474999 load imb.: force 20.3% Step Time Lambda 19475000 389500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09511e+03 1.22309e+04 3.13848e+01 6.65477e+01 -9.17549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47236e+04 -1.52850e+04 -1.26340e+05 3.17284e+04 -9.46112e+04 Temperature Pressure (bar) Constr. rmsd 3.03497e+02 -4.99614e+01 2.02036e-04 DD step 19475499 load imb.: force 18.5% Step Time Lambda 19475500 389510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97334e+03 1.21940e+04 2.68914e+01 7.47518e+01 -9.10460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50713e+04 -1.52248e+04 -1.26073e+05 3.08841e+04 -9.51891e+04 Temperature Pressure (bar) Constr. rmsd 2.95421e+02 4.50883e+01 1.90189e-04 DD step 19475999 load imb.: force 19.5% Step Time Lambda 19476000 389520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18051e+03 1.25532e+04 4.13877e+01 7.07959e+01 -9.11526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51993e+04 -1.53717e+04 -1.25878e+05 3.12107e+04 -9.46670e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 -7.69264e+01 1.96456e-04 DD step 19476499 load imb.: force 21.2% Step Time Lambda 19476500 389530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09627e+03 1.21118e+04 2.84092e+01 7.13070e+01 -9.08422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46045e+04 -1.52078e+04 -1.25347e+05 3.19353e+04 -9.34115e+04 Temperature Pressure (bar) Constr. rmsd 3.05477e+02 4.18675e+01 1.94370e-04 DD step 19476999 load imb.: force 20.6% Step Time Lambda 19477000 389540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99511e+03 1.20516e+04 2.91687e+01 5.29784e+01 -9.15704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48906e+04 -1.52257e+04 -1.26558e+05 3.14103e+04 -9.51475e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 2.86051e+00 1.98185e-04 DD step 19477499 load imb.: force 19.8% Step Time Lambda 19477500 389550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18696e+03 1.22023e+04 2.11003e+01 5.17332e+01 -9.13430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48265e+04 -1.53865e+04 -1.26094e+05 3.13706e+04 -9.47233e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 1.73471e+01 1.91712e-04 DD step 19477999 load imb.: force 18.6% Step Time Lambda 19478000 389560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99299e+03 1.21147e+04 2.53258e+01 5.21674e+01 -9.11604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48038e+04 -1.53486e+04 -1.26128e+05 3.08987e+04 -9.52290e+04 Temperature Pressure (bar) Constr. rmsd 2.95561e+02 -4.51832e+01 1.97527e-04 DD step 19478499 load imb.: force 22.6% Step Time Lambda 19478500 389570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15628e+03 1.22343e+04 3.41037e+01 5.86352e+01 -9.11395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49842e+04 -1.53641e+04 -1.26005e+05 3.16207e+04 -9.43838e+04 Temperature Pressure (bar) Constr. rmsd 3.02468e+02 -3.38385e+01 1.97012e-04 DD step 19478999 load imb.: force 17.6% Step Time Lambda 19479000 389580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08188e+03 1.22173e+04 1.80391e+01 4.86258e+01 -9.05319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46905e+04 -1.53786e+04 -1.25235e+05 3.13933e+04 -9.38418e+04 Temperature Pressure (bar) Constr. rmsd 3.00293e+02 8.22543e+01 2.03998e-04 DD step 19479499 load imb.: force 20.5% Step Time Lambda 19479500 389590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12540e+03 1.21789e+04 1.63483e+01 5.96456e+01 -9.10069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53081e+04 -1.52612e+04 -1.26196e+05 3.16069e+04 -9.45890e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 6.30975e+01 1.88333e-04 DD step 19479999 load imb.: force 17.9% Step Time Lambda 19480000 389600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15329e+03 1.22223e+04 3.50955e+01 4.76453e+01 -9.12005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46379e+04 -1.53046e+04 -1.25685e+05 3.10544e+04 -9.46303e+04 Temperature Pressure (bar) Constr. rmsd 2.97051e+02 -1.89871e+01 2.00726e-04 DD step 19480499 load imb.: force 20.1% Step Time Lambda 19480500 389610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10199e+03 1.19227e+04 3.03883e+01 4.18509e+01 -9.11613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40393e+04 -1.50721e+04 -1.25176e+05 3.16381e+04 -9.35376e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 -2.19050e+01 2.05007e-04 DD step 19480999 load imb.: force 19.1% Step Time Lambda 19481000 389620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07591e+03 1.22993e+04 1.83637e+01 7.78244e+01 -9.13054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54081e+04 -1.53921e+04 -1.26634e+05 3.11929e+04 -9.54413e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 2.78966e+01 1.88019e-04 DD step 19481499 load imb.: force 23.0% Step Time Lambda 19481500 389630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10518e+03 1.23576e+04 3.38247e+01 4.22466e+01 -9.13588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47783e+04 -1.54269e+04 -1.26025e+05 3.14848e+04 -9.45403e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 -1.00033e+02 1.89284e-04 DD step 19481999 load imb.: force 25.1% Step Time Lambda 19482000 389640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12522e+03 1.21608e+04 4.03181e+01 1.00529e+02 -9.04568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49402e+04 -1.52931e+04 -1.25263e+05 3.13129e+04 -9.39503e+04 Temperature Pressure (bar) Constr. rmsd 2.99524e+02 2.35116e+01 1.86300e-04 DD step 19482499 load imb.: force 19.2% Step Time Lambda 19482500 389650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13550e+03 1.21905e+04 3.92433e+01 6.74566e+01 -9.14824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45819e+04 -1.52933e+04 -1.25925e+05 3.16600e+04 -9.42650e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 6.39252e+01 1.90722e-04 DD step 19482999 load imb.: force 21.7% Step Time Lambda 19483000 389660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22643e+03 1.21363e+04 2.64554e+01 7.43135e+01 -9.07462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54677e+04 -1.53104e+04 -1.26061e+05 3.14194e+04 -9.46413e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 5.41059e+01 1.98374e-04 DD step 19483499 load imb.: force 16.6% Step Time Lambda 19483500 389670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10978e+03 1.18351e+04 2.80664e+01 5.39579e+01 -9.10913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41725e+04 -1.51060e+04 -1.25343e+05 3.15502e+04 -9.37926e+04 Temperature Pressure (bar) Constr. rmsd 3.01793e+02 6.69279e+01 2.04534e-04 DD step 19483999 load imb.: force 19.9% Step Time Lambda 19484000 389680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94884e+03 1.22690e+04 3.37386e+01 4.59453e+01 -9.08031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50146e+04 -1.54206e+04 -1.25941e+05 3.13662e+04 -9.45746e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 4.12599e+01 1.98461e-04 DD step 19484499 load imb.: force 20.4% Step Time Lambda 19484500 389690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33272e+03 1.21417e+04 2.25628e+01 4.61542e+01 -9.11196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50435e+04 -1.53270e+04 -1.25947e+05 3.14689e+04 -9.44782e+04 Temperature Pressure (bar) Constr. rmsd 3.01015e+02 -1.66741e+01 1.90074e-04 DD step 19484999 load imb.: force 24.9% Step Time Lambda 19485000 389700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08098e+03 1.20979e+04 2.23170e+01 5.81003e+01 -9.15791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49822e+04 -1.53141e+04 -1.26616e+05 3.10936e+04 -9.55226e+04 Temperature Pressure (bar) Constr. rmsd 2.97425e+02 4.55079e+01 1.97403e-04 DD step 19485499 load imb.: force 19.1% Step Time Lambda 19485500 389710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06033e+03 1.20385e+04 2.08646e+01 5.17816e+01 -9.05361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52708e+04 -1.53420e+04 -1.25977e+05 3.13636e+04 -9.46139e+04 Temperature Pressure (bar) Constr. rmsd 3.00008e+02 -1.65568e+01 1.87270e-04 DD step 19485999 load imb.: force 22.3% Step Time Lambda 19486000 389720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10501e+03 1.21928e+04 5.04212e+01 4.68451e+01 -9.15802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46877e+04 -1.53169e+04 -1.26190e+05 3.12447e+04 -9.49451e+04 Temperature Pressure (bar) Constr. rmsd 2.98871e+02 -4.18203e+01 2.00076e-04 DD step 19486499 load imb.: force 19.6% Step Time Lambda 19486500 389730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87985e+03 1.24336e+04 3.69646e+01 6.08872e+01 -9.08734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46794e+04 -1.53116e+04 -1.25453e+05 3.14052e+04 -9.40479e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 -2.37916e+01 1.94465e-04 DD step 19486999 load imb.: force 20.7% Step Time Lambda 19487000 389740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98961e+03 1.20515e+04 3.28782e+01 6.01452e+01 -9.09623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42451e+04 -1.51633e+04 -1.25237e+05 3.10692e+04 -9.41674e+04 Temperature Pressure (bar) Constr. rmsd 2.97193e+02 -6.10755e+01 1.87429e-04 DD step 19487499 load imb.: force 18.6% Step Time Lambda 19487500 389750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05149e+03 1.21921e+04 4.14383e+01 5.03318e+01 -9.12489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39367e+04 -1.52759e+04 -1.25126e+05 3.12989e+04 -9.38272e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 -6.79592e+01 1.80472e-04 DD step 19487999 load imb.: force 18.8% Step Time Lambda 19488000 389760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99762e+03 1.20244e+04 2.84493e+01 7.25044e+01 -9.13776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46116e+04 -1.51857e+04 -1.26052e+05 3.16505e+04 -9.44014e+04 Temperature Pressure (bar) Constr. rmsd 3.02753e+02 3.97414e+01 1.98248e-04 DD step 19488499 load imb.: force 20.4% Step Time Lambda 19488500 389770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94218e+03 1.22535e+04 3.29847e+01 5.59132e+01 -9.07410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53328e+04 -1.52028e+04 -1.25992e+05 3.13335e+04 -9.46585e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 3.42173e+01 1.92758e-04 DD step 19488999 load imb.: force 20.6% Step Time Lambda 19489000 389780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95780e+03 1.22585e+04 3.41853e+01 6.42386e+01 -9.09576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45549e+04 -1.53373e+04 -1.25535e+05 3.11642e+04 -9.43708e+04 Temperature Pressure (bar) Constr. rmsd 2.98101e+02 4.41104e+01 2.00179e-04 DD step 19489499 load imb.: force 20.0% Step Time Lambda 19489500 389790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84314e+03 1.24296e+04 4.04159e+01 7.10301e+01 -9.06979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52011e+04 -1.52603e+04 -1.25775e+05 3.19040e+04 -9.38711e+04 Temperature Pressure (bar) Constr. rmsd 3.05178e+02 -2.46478e+01 2.07458e-04 DD step 19489999 load imb.: force 19.2% Step Time Lambda 19490000 389800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14679e+03 1.22544e+04 3.21300e+01 5.69174e+01 -9.11504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48037e+04 -1.52824e+04 -1.25746e+05 3.14036e+04 -9.43426e+04 Temperature Pressure (bar) Constr. rmsd 3.00391e+02 -2.87882e+01 1.88587e-04 DD step 19490499 load imb.: force 20.1% Step Time Lambda 19490500 389810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10791e+03 1.21637e+04 2.90584e+01 6.05966e+01 -9.13335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40446e+04 -1.52576e+04 -1.25274e+05 3.15371e+04 -9.37374e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 -3.04025e+01 1.89633e-04 DD step 19490999 load imb.: force 26.5% Step Time Lambda 19491000 389820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21652e+03 1.24565e+04 4.82569e+01 6.45602e+01 -9.11179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53759e+04 -1.53949e+04 -1.26103e+05 3.15199e+04 -9.45828e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 -2.90345e+01 2.06027e-04 DD step 19491499 load imb.: force 21.3% Step Time Lambda 19491500 389830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07533e+03 1.23281e+04 3.18638e+01 6.94759e+01 -9.09567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47919e+04 -1.53196e+04 -1.25564e+05 3.13449e+04 -9.42186e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 4.19449e+00 1.86712e-04 DD step 19491999 load imb.: force 17.8% Step Time Lambda 19492000 389840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05845e+03 1.22850e+04 2.36286e+01 6.02305e+01 -9.13310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41734e+04 -1.52446e+04 -1.25322e+05 3.17052e+04 -9.36165e+04 Temperature Pressure (bar) Constr. rmsd 3.03276e+02 -1.01766e+02 2.05153e-04 DD step 19492499 load imb.: force 19.9% Step Time Lambda 19492500 389850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97858e+03 1.22790e+04 3.37775e+01 4.44374e+01 -9.06847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49623e+04 -1.52894e+04 -1.25601e+05 3.16599e+04 -9.39408e+04 Temperature Pressure (bar) Constr. rmsd 3.02842e+02 2.46231e+01 1.93909e-04 DD step 19492999 load imb.: force 17.6% Step Time Lambda 19493000 389860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04072e+03 1.22769e+04 2.23147e+01 4.83040e+01 -9.14328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49497e+04 -1.52643e+04 -1.26258e+05 3.10828e+04 -9.51757e+04 Temperature Pressure (bar) Constr. rmsd 2.97322e+02 9.68855e+01 1.97646e-04 DD step 19493499 load imb.: force 20.3% Step Time Lambda 19493500 389870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02870e+03 1.21404e+04 1.84255e+01 7.38107e+01 -9.08138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42472e+04 -1.53041e+04 -1.25104e+05 3.09473e+04 -9.41565e+04 Temperature Pressure (bar) Constr. rmsd 2.96026e+02 4.72038e+01 1.85975e-04 DD step 19493999 load imb.: force 18.6% Step Time Lambda 19494000 389880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01043e+03 1.21496e+04 3.54841e+01 6.10932e+01 -9.08370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48118e+04 -1.52448e+04 -1.25637e+05 3.12641e+04 -9.43730e+04 Temperature Pressure (bar) Constr. rmsd 2.99056e+02 4.87353e+01 2.02738e-04 DD step 19494499 load imb.: force 22.1% Step Time Lambda 19494500 389890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95027e+03 1.20509e+04 4.55396e+01 6.99879e+01 -9.09952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48571e+04 -1.52028e+04 -1.25938e+05 3.14129e+04 -9.45254e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 8.66621e+00 2.02351e-04 DD step 19494999 load imb.: force 20.2% Step Time Lambda 19495000 389900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08491e+03 1.20789e+04 3.22820e+01 5.94459e+01 -9.11502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42355e+04 -1.50603e+04 -1.25190e+05 3.10771e+04 -9.41133e+04 Temperature Pressure (bar) Constr. rmsd 2.97268e+02 -6.93858e+01 1.84009e-04 DD step 19495499 load imb.: force 21.5% Step Time Lambda 19495500 389910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10050e+03 1.21422e+04 3.08304e+01 5.20438e+01 -9.07241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51200e+04 -1.53395e+04 -1.25858e+05 3.13229e+04 -9.45352e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 5.15352e+01 2.00154e-04 DD step 19495999 load imb.: force 22.7% Step Time Lambda 19496000 389920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34414e+03 1.23396e+04 4.13319e+01 6.41614e+01 -9.13592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53784e+04 -1.54301e+04 -1.26379e+05 3.18600e+04 -9.45185e+04 Temperature Pressure (bar) Constr. rmsd 3.04757e+02 4.87170e+01 2.08875e-04 DD step 19496499 load imb.: force 18.4% Step Time Lambda 19496500 389930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14355e+03 1.22194e+04 4.67352e+01 5.49280e+01 -9.08278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46123e+04 -1.53659e+04 -1.25341e+05 3.15475e+04 -9.37938e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 -9.86108e+00 1.89701e-04 DD step 19496999 load imb.: force 18.8% Step Time Lambda 19497000 389940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21910e+03 1.22849e+04 3.71889e+01 5.03796e+01 -9.10897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48993e+04 -1.52826e+04 -1.25680e+05 3.13506e+04 -9.43294e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 3.54951e+01 2.11093e-04 DD step 19497499 load imb.: force 18.4% Step Time Lambda 19497500 389950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92812e+03 1.21647e+04 2.92434e+01 6.31298e+01 -9.15063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45924e+04 -1.52137e+04 -1.26127e+05 3.15331e+04 -9.45942e+04 Temperature Pressure (bar) Constr. rmsd 3.01629e+02 5.11000e+01 1.98035e-04 DD step 19497999 load imb.: force 18.9% Step Time Lambda 19498000 389960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17053e+03 1.22635e+04 2.74366e+01 6.19311e+01 -9.08754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53498e+04 -1.52988e+04 -1.26001e+05 3.13137e+04 -9.46870e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 5.67060e+01 1.86656e-04 DD step 19498499 load imb.: force 19.9% Step Time Lambda 19498500 389970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17187e+03 1.21421e+04 3.57721e+01 7.91317e+01 -9.13110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47467e+04 -1.53737e+04 -1.26002e+05 3.14163e+04 -9.45862e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -4.35652e+01 1.90495e-04 DD step 19498999 load imb.: force 21.7% Step Time Lambda 19499000 389980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95856e+03 1.21760e+04 1.94939e+01 5.27886e+01 -9.04892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51478e+04 -1.52563e+04 -1.25686e+05 3.12818e+04 -9.44047e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 6.43727e+01 1.89001e-04 DD step 19499499 load imb.: force 20.4% Step Time Lambda 19499500 389990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10967e+03 1.23841e+04 2.98087e+01 6.29683e+01 -9.10307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50116e+04 -1.54206e+04 -1.25876e+05 3.13551e+04 -9.45213e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 -3.00806e+01 1.94879e-04 DD step 19499999 load imb.: force 17.8% Step Time Lambda 19500000 390000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01844e+03 1.23981e+04 2.37846e+01 4.83908e+01 -9.13153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50119e+04 -1.51685e+04 -1.26007e+05 3.13947e+04 -9.46124e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 -4.12553e+01 1.90749e-04 DD step 19500499 load imb.: force 18.2% Step Time Lambda 19500500 390010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93969e+03 1.23535e+04 3.31930e+01 5.88056e+01 -9.05846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51743e+04 -1.53250e+04 -1.25699e+05 3.08801e+04 -9.48186e+04 Temperature Pressure (bar) Constr. rmsd 2.95384e+02 -2.11975e+01 1.88306e-04 DD step 19500999 load imb.: force 22.1% Step Time Lambda 19501000 390020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99329e+03 1.22996e+04 2.12500e+01 9.79028e+01 -9.12460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52044e+04 -1.51754e+04 -1.26214e+05 3.15515e+04 -9.46623e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 9.90437e+00 1.93769e-04 DD step 19501499 load imb.: force 18.9% Step Time Lambda 19501500 390030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09765e+03 1.23402e+04 3.15347e+01 4.84463e+01 -9.10179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53962e+04 -1.52187e+04 -1.26115e+05 3.11423e+04 -9.49726e+04 Temperature Pressure (bar) Constr. rmsd 2.97891e+02 -3.29764e+01 1.80653e-04 DD step 19501999 load imb.: force 17.9% Step Time Lambda 19502000 390040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05905e+03 1.24529e+04 1.76930e+01 6.03604e+01 -9.08146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56191e+04 -1.54844e+04 -1.26328e+05 3.12482e+04 -9.50799e+04 Temperature Pressure (bar) Constr. rmsd 2.98905e+02 -7.18509e+01 2.03477e-04 DD step 19502499 load imb.: force 19.8% Step Time Lambda 19502500 390050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93567e+03 1.24778e+04 2.68194e+01 7.12785e+01 -9.10041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52359e+04 -1.54798e+04 -1.26208e+05 3.23227e+04 -9.38855e+04 Temperature Pressure (bar) Constr. rmsd 3.09183e+02 -2.22142e+01 2.08086e-04 DD step 19502999 load imb.: force 21.8% Step Time Lambda 19503000 390060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05718e+03 1.23755e+04 3.22185e+01 6.49607e+01 -9.14228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47088e+04 -1.52234e+04 -1.25825e+05 3.14129e+04 -9.44123e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 2.28517e+01 1.93817e-04 DD step 19503499 load imb.: force 16.5% Step Time Lambda 19503500 390070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98577e+03 1.23096e+04 2.63874e+01 4.46032e+01 -9.09962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53262e+04 -1.52614e+04 -1.26217e+05 3.13800e+04 -9.48374e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 -2.17214e+01 1.93786e-04 DD step 19503999 load imb.: force 18.3% Step Time Lambda 19504000 390080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00110e+03 1.22159e+04 2.59570e+01 5.44776e+01 -9.08701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48629e+04 -1.53442e+04 -1.25780e+05 3.15643e+04 -9.42154e+04 Temperature Pressure (bar) Constr. rmsd 3.01928e+02 5.96010e+01 1.89677e-04 DD step 19504499 load imb.: force 19.0% Step Time Lambda 19504500 390090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02371e+03 1.21049e+04 2.82559e+01 8.43648e+01 -9.09259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51852e+04 -1.53367e+04 -1.26207e+05 3.16803e+04 -9.45264e+04 Temperature Pressure (bar) Constr. rmsd 3.03037e+02 3.41221e+01 1.85993e-04 DD step 19504999 load imb.: force 19.6% Step Time Lambda 19505000 390100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01041e+03 1.20817e+04 2.79207e+01 6.44813e+01 -9.11092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48352e+04 -1.53778e+04 -1.26138e+05 3.18341e+04 -9.43036e+04 Temperature Pressure (bar) Constr. rmsd 3.04509e+02 -1.17157e+01 1.92030e-04 DD step 19505499 load imb.: force 20.3% Step Time Lambda 19505500 390110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18120e+03 1.21155e+04 2.89804e+01 5.85642e+01 -9.11171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44221e+04 -1.52600e+04 -1.25415e+05 3.08459e+04 -9.45691e+04 Temperature Pressure (bar) Constr. rmsd 2.95056e+02 -4.96937e+01 1.89101e-04 DD step 19505999 load imb.: force 16.5% Step Time Lambda 19506000 390120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13106e+03 1.22922e+04 1.92947e+01 6.14688e+01 -9.13904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52786e+04 -1.53473e+04 -1.26512e+05 3.14373e+04 -9.50750e+04 Temperature Pressure (bar) Constr. rmsd 3.00713e+02 7.24702e+01 1.91008e-04 DD step 19506499 load imb.: force 19.3% Step Time Lambda 19506500 390130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14274e+03 1.22135e+04 3.83154e+01 8.23801e+01 -9.10020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49554e+04 -1.53018e+04 -1.25782e+05 3.11204e+04 -9.46619e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 2.41452e+01 1.91271e-04 DD step 19506999 load imb.: force 19.0% Step Time Lambda 19507000 390140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19783e+03 1.18955e+04 2.24820e+01 5.10133e+01 -9.10579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45076e+04 -1.51774e+04 -1.25576e+05 3.14675e+04 -9.41086e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 -4.60925e+01 1.88944e-04 DD step 19507499 load imb.: force 18.7% Step Time Lambda 19507500 390150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10800e+03 1.24613e+04 2.14849e+01 7.87664e+01 -9.09540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50487e+04 -1.53629e+04 -1.25696e+05 3.08851e+04 -9.48108e+04 Temperature Pressure (bar) Constr. rmsd 2.95431e+02 -3.45903e+01 1.95671e-04 DD step 19507999 load imb.: force 19.0% Step Time Lambda 19508000 390160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23890e+03 1.21559e+04 2.25648e+01 6.05580e+01 -9.10546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44663e+04 -1.51370e+04 -1.25180e+05 3.10842e+04 -9.40956e+04 Temperature Pressure (bar) Constr. rmsd 2.97336e+02 8.49466e+01 1.89485e-04 DD step 19508499 load imb.: force 19.0% Step Time Lambda 19508500 390170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13884e+03 1.22458e+04 2.15161e+01 5.59951e+01 -9.15520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48924e+04 -1.51008e+04 -1.26083e+05 3.09877e+04 -9.50954e+04 Temperature Pressure (bar) Constr. rmsd 2.96412e+02 8.10128e+01 1.96919e-04 DD step 19508999 load imb.: force 18.4% Step Time Lambda 19509000 390180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09828e+03 1.21622e+04 3.40463e+01 5.75191e+01 -9.09007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40746e+04 -1.50528e+04 -1.24676e+05 3.14473e+04 -9.32288e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 -6.06657e+01 1.98305e-04 DD step 19509499 load imb.: force 22.7% Step Time Lambda 19509500 390190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05100e+03 1.19967e+04 2.54117e+01 3.91832e+01 -9.10970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44130e+04 -1.52029e+04 -1.25601e+05 3.12548e+04 -9.43458e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 5.47128e+01 2.12057e-04 DD step 19509999 load imb.: force 18.5% Step Time Lambda 19510000 390200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92826e+03 1.23295e+04 2.17976e+01 9.57934e+01 -9.09118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45685e+04 -1.52258e+04 -1.25331e+05 3.09328e+04 -9.43981e+04 Temperature Pressure (bar) Constr. rmsd 2.95887e+02 4.70144e+01 1.89859e-04 DD step 19510499 load imb.: force 19.3% Step Time Lambda 19510500 390210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79119e+03 1.21412e+04 2.81170e+01 6.13208e+01 -9.15037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46067e+04 -1.51723e+04 -1.26261e+05 3.14002e+04 -9.48606e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 -3.94843e+01 1.92956e-04 DD step 19510999 load imb.: force 17.7% Step Time Lambda 19511000 390220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00612e+03 1.24728e+04 2.71390e+01 6.63773e+01 -9.08043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48046e+04 -1.53719e+04 -1.25408e+05 3.15843e+04 -9.38240e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 -1.12206e+01 2.09908e-04 DD step 19511499 load imb.: force 20.3% Step Time Lambda 19511500 390230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95726e+03 1.23108e+04 2.95857e+01 7.80378e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48580e+04 -1.52778e+04 -1.25822e+05 3.17584e+04 -9.40638e+04 Temperature Pressure (bar) Constr. rmsd 3.03785e+02 5.84028e+01 2.03844e-04 DD step 19511999 load imb.: force 21.6% Step Time Lambda 19512000 390240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06277e+03 1.22366e+04 3.68658e+01 6.18340e+01 -9.11818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48179e+04 -1.53335e+04 -1.25935e+05 3.17218e+04 -9.42134e+04 Temperature Pressure (bar) Constr. rmsd 3.03434e+02 3.27220e+01 2.00593e-04 DD step 19512499 load imb.: force 18.9% Step Time Lambda 19512500 390250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14134e+03 1.23297e+04 3.31046e+01 8.72425e+01 -9.13590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49190e+04 -1.53766e+04 -1.26063e+05 3.15389e+04 -9.45243e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 -2.60228e+01 1.95580e-04 DD step 19512999 load imb.: force 19.4% Step Time Lambda 19513000 390260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03235e+03 1.21059e+04 1.93603e+01 7.17901e+01 -9.09117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50829e+04 -1.53122e+04 -1.26077e+05 3.12685e+04 -9.48089e+04 Temperature Pressure (bar) Constr. rmsd 2.99098e+02 2.75729e+01 1.89108e-04 DD step 19513499 load imb.: force 20.9% Step Time Lambda 19513500 390270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10394e+03 1.24924e+04 3.48158e+01 6.35632e+01 -9.04992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58485e+04 -1.55217e+04 -1.26175e+05 3.15674e+04 -9.46073e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 -8.57316e+01 1.92142e-04 DD step 19513999 load imb.: force 22.3% Step Time Lambda 19514000 390280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22079e+03 1.22621e+04 3.15496e+01 6.83282e+01 -9.08613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54736e+04 -1.53571e+04 -1.26109e+05 3.14561e+04 -9.46531e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 1.44070e+02 2.00971e-04 DD step 19514499 load imb.: force 18.7% Step Time Lambda 19514500 390290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01743e+03 1.22133e+04 2.69669e+01 6.45853e+01 -9.14343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47838e+04 -1.51707e+04 -1.26067e+05 3.10074e+04 -9.50592e+04 Temperature Pressure (bar) Constr. rmsd 2.96601e+02 -4.01606e+01 1.83000e-04 DD step 19514999 load imb.: force 20.9% Step Time Lambda 19515000 390300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04275e+03 1.22254e+04 2.55909e+01 4.96926e+01 -9.08360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46783e+04 -1.51930e+04 -1.25364e+05 3.16969e+04 -9.36670e+04 Temperature Pressure (bar) Constr. rmsd 3.03196e+02 2.16253e+01 1.98329e-04 DD step 19515499 load imb.: force 19.3% Step Time Lambda 19515500 390310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04046e+03 1.23000e+04 3.81231e+01 5.85413e+01 -9.15200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45562e+04 -1.52899e+04 -1.25929e+05 3.15339e+04 -9.43950e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 -8.33948e+01 1.98132e-04 DD step 19515999 load imb.: force 18.0% Step Time Lambda 19516000 390320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08392e+03 1.22379e+04 3.46040e+01 6.99924e+01 -9.09757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46865e+04 -1.51243e+04 -1.25360e+05 3.18696e+04 -9.34906e+04 Temperature Pressure (bar) Constr. rmsd 3.04848e+02 1.42182e+01 1.90052e-04 DD step 19516499 load imb.: force 17.9% Step Time Lambda 19516500 390330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00218e+03 1.22855e+04 2.80403e+01 6.62219e+01 -9.11376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49033e+04 -1.51877e+04 -1.25847e+05 3.18591e+04 -9.39876e+04 Temperature Pressure (bar) Constr. rmsd 3.04748e+02 -3.97194e+01 1.96122e-04 DD step 19516999 load imb.: force 18.3% Step Time Lambda 19517000 390340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99069e+03 1.25372e+04 3.31400e+01 6.74463e+01 -9.07125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55474e+04 -1.53426e+04 -1.25974e+05 3.11916e+04 -9.47824e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 7.66324e+00 2.01919e-04 DD step 19517499 load imb.: force 23.0% Step Time Lambda 19517500 390350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98085e+03 1.22981e+04 3.47919e+01 6.36850e+01 -9.08364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51553e+04 -1.52511e+04 -1.25865e+05 3.12009e+04 -9.46644e+04 Temperature Pressure (bar) Constr. rmsd 2.98452e+02 4.94983e+01 2.10758e-04 DD step 19517999 load imb.: force 19.7% Step Time Lambda 19518000 390360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12410e+03 1.21693e+04 2.06094e+01 6.97777e+01 -9.09405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46077e+04 -1.52768e+04 -1.25441e+05 3.19944e+04 -9.34468e+04 Temperature Pressure (bar) Constr. rmsd 3.06042e+02 6.90859e+01 1.91193e-04 DD step 19518499 load imb.: force 22.5% Step Time Lambda 19518500 390370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14768e+03 1.22190e+04 1.91232e+01 5.67449e+01 -9.17205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47775e+04 -1.53036e+04 -1.26359e+05 3.15202e+04 -9.48389e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 -3.18602e+01 2.00720e-04 DD step 19518999 load imb.: force 20.3% Step Time Lambda 19519000 390380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02673e+03 1.20049e+04 5.12279e+01 7.02820e+01 -9.10933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43347e+04 -1.49870e+04 -1.25262e+05 3.09790e+04 -9.42830e+04 Temperature Pressure (bar) Constr. rmsd 2.96330e+02 3.30286e+01 1.91317e-04 DD step 19519499 load imb.: force 20.8% Step Time Lambda 19519500 390390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05190e+03 1.23094e+04 1.88343e+01 7.29078e+01 -9.10092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46201e+04 -1.52950e+04 -1.25471e+05 3.15931e+04 -9.38781e+04 Temperature Pressure (bar) Constr. rmsd 3.02204e+02 -1.06818e+02 1.96401e-04 DD step 19519999 load imb.: force 22.6% Step Time Lambda 19520000 390400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11510e+03 1.22721e+04 3.29040e+01 8.62817e+01 -9.12536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51609e+04 -1.52060e+04 -1.26114e+05 3.12008e+04 -9.49134e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 2.06721e+01 1.83376e-04 DD step 19520499 load imb.: force 21.4% Step Time Lambda 19520500 390410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25030e+03 1.19676e+04 2.62007e+01 7.82339e+01 -9.10438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42595e+04 -1.52038e+04 -1.25185e+05 3.11138e+04 -9.40709e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 3.94898e+01 1.98690e-04 DD step 19520999 load imb.: force 19.2% Step Time Lambda 19521000 390420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07587e+03 1.21667e+04 2.77892e+01 5.51895e+01 -9.06880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51321e+04 -1.50853e+04 -1.25580e+05 3.18048e+04 -9.37749e+04 Temperature Pressure (bar) Constr. rmsd 3.04229e+02 1.03110e+02 1.93952e-04 DD step 19521499 load imb.: force 26.3% Step Time Lambda 19521500 390430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91051e+03 1.22290e+04 6.41129e+01 7.50744e+01 -9.10089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48093e+04 -1.52745e+04 -1.25814e+05 3.16579e+04 -9.41562e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 -1.51470e+02 1.96782e-04 DD step 19521999 load imb.: force 18.7% Step Time Lambda 19522000 390440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11174e+03 1.22513e+04 3.51620e+01 6.81754e+01 -9.10327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51165e+04 -1.52146e+04 -1.25897e+05 3.14012e+04 -9.44962e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 -2.09181e+01 2.02353e-04 DD step 19522499 load imb.: force 20.3% Step Time Lambda 19522500 390450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87745e+03 1.24181e+04 3.79744e+01 7.62638e+01 -9.12670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47017e+04 -1.52932e+04 -1.25852e+05 3.10550e+04 -9.47971e+04 Temperature Pressure (bar) Constr. rmsd 2.97056e+02 4.48154e+00 1.79024e-04 DD step 19522999 load imb.: force 20.5% Step Time Lambda 19523000 390460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07662e+03 1.24282e+04 2.92720e+01 4.41030e+01 -9.11430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.53622e+04 -1.25650e+05 3.13671e+04 -9.42830e+04 Temperature Pressure (bar) Constr. rmsd 3.00042e+02 -2.80931e+01 1.99049e-04 DD step 19523499 load imb.: force 19.3% Step Time Lambda 19523500 390470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98228e+03 1.25025e+04 3.36025e+01 8.42634e+01 -9.10698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50615e+04 -1.52221e+04 -1.25751e+05 3.09608e+04 -9.47899e+04 Temperature Pressure (bar) Constr. rmsd 2.96155e+02 6.38310e+01 1.95572e-04 DD step 19523999 load imb.: force 20.1% Step Time Lambda 19524000 390480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97457e+03 1.22078e+04 2.49468e+01 5.41817e+01 -9.11297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43134e+04 -1.52501e+04 -1.25432e+05 3.12972e+04 -9.41344e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 -6.67433e+01 1.88499e-04 DD step 19524499 load imb.: force 16.8% Step Time Lambda 19524500 390490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94830e+03 1.22552e+04 4.02961e+01 6.72460e+01 -9.14727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43661e+04 -1.51136e+04 -1.25641e+05 3.14455e+04 -9.41958e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 -7.71869e+01 1.98126e-04 DD step 19524999 load imb.: force 18.9% Step Time Lambda 19525000 390500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04122e+03 1.22933e+04 2.70706e+01 6.39556e+01 -9.12991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45261e+04 -1.52447e+04 -1.25644e+05 3.14187e+04 -9.42256e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 -8.78337e+01 2.09724e-04 DD step 19525499 load imb.: force 17.2% Step Time Lambda 19525500 390510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01543e+03 1.20800e+04 2.17597e+01 8.58430e+01 -9.18401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51963e+04 -1.52672e+04 -1.27101e+05 3.11009e+04 -9.59997e+04 Temperature Pressure (bar) Constr. rmsd 2.97495e+02 -4.00913e+01 1.91900e-04 DD step 19525999 load imb.: force 19.3% Step Time Lambda 19526000 390520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17041e+03 1.24740e+04 2.19753e+01 8.31783e+01 -9.14614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51068e+04 -1.55017e+04 -1.26320e+05 3.16695e+04 -9.46508e+04 Temperature Pressure (bar) Constr. rmsd 3.02934e+02 -1.10948e+01 1.98474e-04 DD step 19526499 load imb.: force 17.7% Step Time Lambda 19526500 390530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14897e+03 1.20389e+04 2.34723e+01 6.13218e+01 -9.12399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38632e+04 -1.50788e+04 -1.24909e+05 3.15790e+04 -9.33303e+04 Temperature Pressure (bar) Constr. rmsd 3.02069e+02 2.91974e+01 1.88931e-04 DD step 19526999 load imb.: force 19.2% Step Time Lambda 19527000 390540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93593e+03 1.19973e+04 2.42457e+01 5.14080e+01 -9.10875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41107e+04 -1.50792e+04 -1.25268e+05 3.14600e+04 -9.38085e+04 Temperature Pressure (bar) Constr. rmsd 3.00930e+02 3.34309e+01 1.96827e-04 DD step 19527499 load imb.: force 21.0% Step Time Lambda 19527500 390550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07740e+03 1.23637e+04 3.59096e+01 6.31660e+01 -9.17917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49032e+04 -1.53113e+04 -1.26466e+05 3.17731e+04 -9.46930e+04 Temperature Pressure (bar) Constr. rmsd 3.03925e+02 5.85483e+01 1.94382e-04 DD step 19527999 load imb.: force 24.2% Step Time Lambda 19528000 390560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03196e+03 1.22263e+04 2.79119e+01 7.51034e+01 -9.17244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48993e+04 -1.52592e+04 -1.26522e+05 3.11861e+04 -9.53355e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 -1.68967e+01 2.06505e-04 DD step 19528499 load imb.: force 21.3% Step Time Lambda 19528500 390570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05934e+03 1.21213e+04 2.48904e+01 7.53051e+01 -9.10953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51800e+04 -1.52610e+04 -1.26255e+05 3.13801e+04 -9.48753e+04 Temperature Pressure (bar) Constr. rmsd 3.00166e+02 3.11063e+01 1.99348e-04 DD step 19528999 load imb.: force 21.3% Step Time Lambda 19529000 390580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92434e+03 1.22795e+04 2.87228e+01 6.38013e+01 -9.13712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47576e+04 -1.53094e+04 -1.26142e+05 3.13030e+04 -9.48389e+04 Temperature Pressure (bar) Constr. rmsd 2.99428e+02 -5.02326e+01 2.11000e-04 DD step 19529499 load imb.: force 18.8% Step Time Lambda 19529500 390590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11942e+03 1.20100e+04 2.22737e+01 4.06370e+01 -9.13454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47510e+04 -1.52166e+04 -1.26121e+05 3.10050e+04 -9.51156e+04 Temperature Pressure (bar) Constr. rmsd 2.96578e+02 1.80584e+01 1.92729e-04 DD step 19529999 load imb.: force 20.9% Step Time Lambda 19530000 390600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72500e+03 1.22738e+04 3.92440e+01 7.55262e+01 -9.13352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46337e+04 -1.50072e+04 -1.25862e+05 3.12798e+04 -9.45827e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 4.82013e+00 1.91644e-04 DD step 19530499 load imb.: force 18.4% Step Time Lambda 19530500 390610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13929e+03 1.24115e+04 3.44791e+01 5.94793e+01 -9.11069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56167e+04 -1.52771e+04 -1.26356e+05 3.13238e+04 -9.50321e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 5.72040e+01 2.02843e-04 DD step 19530999 load imb.: force 21.3% Step Time Lambda 19531000 390620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84107e+03 1.21167e+04 1.68611e+01 5.32251e+01 -9.11010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40359e+04 -1.49757e+04 -1.25085e+05 3.13267e+04 -9.37580e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 -5.68804e+01 2.02902e-04 DD step 19531499 load imb.: force 19.8% Step Time Lambda 19531500 390630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29883e+03 1.22036e+04 3.02655e+01 7.86189e+01 -9.13419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48966e+04 -1.54253e+04 -1.26053e+05 3.08935e+04 -9.51590e+04 Temperature Pressure (bar) Constr. rmsd 2.95512e+02 8.59559e+01 1.89888e-04 DD step 19531999 load imb.: force 22.2% Step Time Lambda 19532000 390640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08796e+03 1.21969e+04 4.31637e+01 8.37953e+01 -9.14038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50070e+04 -1.52874e+04 -1.26286e+05 3.11859e+04 -9.51005e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 2.92634e+01 1.96865e-04 DD step 19532499 load imb.: force 17.8% Step Time Lambda 19532500 390650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07735e+03 1.22584e+04 4.51246e+01 5.08130e+01 -9.05915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43563e+04 -1.53370e+04 -1.24853e+05 3.10859e+04 -9.37673e+04 Temperature Pressure (bar) Constr. rmsd 2.97352e+02 -4.85123e+01 2.00617e-04 DD step 19532999 load imb.: force 18.4% Step Time Lambda 19533000 390660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97155e+03 1.23453e+04 3.55332e+01 6.00631e+01 -9.11469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42056e+04 -1.51785e+04 -1.25119e+05 3.18828e+04 -9.32358e+04 Temperature Pressure (bar) Constr. rmsd 3.04974e+02 8.05677e+00 1.91098e-04 DD step 19533499 load imb.: force 18.1% Step Time Lambda 19533500 390670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05135e+03 1.23220e+04 4.66065e+01 6.69794e+01 -9.09732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50687e+04 -1.52736e+04 -1.25829e+05 3.20947e+04 -9.37338e+04 Temperature Pressure (bar) Constr. rmsd 3.07002e+02 5.35183e+01 2.07213e-04 DD step 19533999 load imb.: force 17.2% Step Time Lambda 19534000 390680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13664e+03 1.24209e+04 4.87504e+01 5.30081e+01 -9.08665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52565e+04 -1.53822e+04 -1.25846e+05 3.14900e+04 -9.43559e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 2.08228e+01 2.04476e-04 DD step 19534499 load imb.: force 24.1% Step Time Lambda 19534500 390690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08307e+03 1.21995e+04 5.92714e+01 8.27362e+01 -9.14184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43761e+04 -1.52262e+04 -1.25596e+05 3.15471e+04 -9.40490e+04 Temperature Pressure (bar) Constr. rmsd 3.01764e+02 9.20412e+01 1.97962e-04 DD step 19534999 load imb.: force 20.5% Step Time Lambda 19535000 390700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10874e+03 1.20708e+04 2.77746e+01 8.80277e+01 -9.12264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45740e+04 -1.50819e+04 -1.25587e+05 3.11401e+04 -9.44469e+04 Temperature Pressure (bar) Constr. rmsd 2.97870e+02 2.89208e+01 2.01458e-04 DD step 19535499 load imb.: force 19.0% Step Time Lambda 19535500 390710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21005e+03 1.22852e+04 2.81565e+01 6.21491e+01 -9.12461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47686e+04 -1.53379e+04 -1.25767e+05 3.15143e+04 -9.42527e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 -6.53242e+01 2.00631e-04 DD step 19535999 load imb.: force 18.9% Step Time Lambda 19536000 390720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95310e+03 1.21853e+04 3.53114e+01 5.46169e+01 -9.10811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42819e+04 -1.50502e+04 -1.25185e+05 3.14306e+04 -9.37543e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 2.22686e+01 1.95590e-04 DD step 19536499 load imb.: force 20.1% Step Time Lambda 19536500 390730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14040e+03 1.20903e+04 3.04131e+01 4.90431e+01 -9.09913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39544e+04 -1.51732e+04 -1.24809e+05 3.16002e+04 -9.32084e+04 Temperature Pressure (bar) Constr. rmsd 3.02272e+02 -4.99414e+00 2.05129e-04 DD step 19536999 load imb.: force 19.1% Step Time Lambda 19537000 390740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01254e+03 1.22364e+04 2.83002e+01 5.38779e+01 -9.11269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49199e+04 -1.52264e+04 -1.25942e+05 3.14507e+04 -9.44913e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 3.15839e+01 1.87360e-04 DD step 19537499 load imb.: force 19.3% Step Time Lambda 19537500 390750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80080e+03 1.21689e+04 5.25677e+01 7.81698e+01 -9.03820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45472e+04 -1.52426e+04 -1.25071e+05 3.13161e+04 -9.37552e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 2.87971e+01 1.93529e-04 DD step 19537999 load imb.: force 18.0% Step Time Lambda 19538000 390760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03422e+03 1.20395e+04 2.94080e+01 5.74306e+01 -9.14035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41087e+04 -1.52266e+04 -1.25578e+05 3.10918e+04 -9.44864e+04 Temperature Pressure (bar) Constr. rmsd 2.97408e+02 -3.19657e+00 1.92076e-04 DD step 19538499 load imb.: force 18.1% Step Time Lambda 19538500 390770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20656e+03 1.21716e+04 2.44970e+01 5.06013e+01 -9.13656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48967e+04 -1.53395e+04 -1.26149e+05 3.11993e+04 -9.49493e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 3.74270e+01 1.99568e-04 DD step 19538999 load imb.: force 22.3% Step Time Lambda 19539000 390780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01351e+03 1.21970e+04 4.11796e+01 7.09816e+01 -9.02598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47388e+04 -1.51391e+04 -1.24815e+05 3.12530e+04 -9.35621e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 2.60178e+01 1.92911e-04 DD step 19539499 load imb.: force 22.6% Step Time Lambda 19539500 390790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01440e+03 1.22894e+04 3.38949e+01 6.06857e+01 -9.12483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48315e+04 -1.51525e+04 -1.25834e+05 3.17005e+04 -9.41334e+04 Temperature Pressure (bar) Constr. rmsd 3.03231e+02 -4.61699e+01 2.05089e-04 DD step 19539999 load imb.: force 18.8% Step Time Lambda 19540000 390800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13720e+03 1.20517e+04 2.49162e+01 4.82170e+01 -9.10340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44700e+04 -1.51444e+04 -1.25386e+05 3.16383e+04 -9.37481e+04 Temperature Pressure (bar) Constr. rmsd 3.02636e+02 -1.80957e+01 1.94424e-04 DD step 19540499 load imb.: force 17.8% Step Time Lambda 19540500 390810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15805e+03 1.21673e+04 3.45420e+01 5.78664e+01 -9.08481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51201e+04 -1.53387e+04 -1.25889e+05 3.16981e+04 -9.41911e+04 Temperature Pressure (bar) Constr. rmsd 3.03207e+02 1.30076e+02 1.89102e-04 DD step 19540999 load imb.: force 20.2% Step Time Lambda 19541000 390820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04627e+03 1.23203e+04 1.10044e+01 4.67398e+01 -9.09754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54437e+04 -1.53022e+04 -1.26297e+05 3.12206e+04 -9.50763e+04 Temperature Pressure (bar) Constr. rmsd 2.98640e+02 2.56511e+01 1.89380e-04 DD step 19541499 load imb.: force 18.0% Step Time Lambda 19541500 390830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00939e+03 1.23782e+04 1.78362e+01 4.97090e+01 -9.10391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49028e+04 -1.53481e+04 -1.25835e+05 3.14138e+04 -9.44211e+04 Temperature Pressure (bar) Constr. rmsd 3.00488e+02 -9.55385e+00 1.88662e-04 DD step 19541999 load imb.: force 17.4% Step Time Lambda 19542000 390840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20100e+03 1.21831e+04 3.18961e+01 7.97723e+01 -9.11518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48799e+04 -1.53226e+04 -1.25859e+05 3.14037e+04 -9.44549e+04 Temperature Pressure (bar) Constr. rmsd 3.00391e+02 -4.01348e+01 2.03852e-04 DD step 19542499 load imb.: force 23.1% Step Time Lambda 19542500 390850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84620e+03 1.22456e+04 5.67916e+01 6.65162e+01 -9.13130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46036e+04 -1.51979e+04 -1.25899e+05 3.11606e+04 -9.47388e+04 Temperature Pressure (bar) Constr. rmsd 2.98067e+02 3.47293e+01 1.91604e-04 DD step 19542999 load imb.: force 17.0% Step Time Lambda 19543000 390860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84072e+03 1.23993e+04 2.89788e+01 4.97992e+01 -9.11109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49262e+04 -1.52192e+04 -1.25938e+05 3.16903e+04 -9.42473e+04 Temperature Pressure (bar) Constr. rmsd 3.03133e+02 -9.38007e+01 1.99945e-04 DD step 19543499 load imb.: force 18.2% Step Time Lambda 19543500 390870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94342e+03 1.21858e+04 3.27659e+01 4.77756e+01 -9.13112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42939e+04 -1.51722e+04 -1.25568e+05 3.13779e+04 -9.41897e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 -5.28298e+01 1.94107e-04 DD step 19543999 load imb.: force 17.3% Step Time Lambda 19544000 390880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12156e+03 1.21076e+04 2.85965e+01 4.67465e+01 -9.10617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51951e+04 -1.52742e+04 -1.26226e+05 3.14797e+04 -9.47467e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 4.78028e+01 2.06379e-04 DD step 19544499 load imb.: force 23.0% Step Time Lambda 19544500 390890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11911e+03 1.21462e+04 3.40561e+01 6.80841e+01 -9.11204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46891e+04 -1.52131e+04 -1.25655e+05 3.12548e+04 -9.44003e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 -1.20392e+02 1.99224e-04 DD step 19544999 load imb.: force 21.6% Step Time Lambda 19545000 390900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09086e+03 1.24026e+04 3.03648e+01 5.55413e+01 -9.10528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48945e+04 -1.52323e+04 -1.25600e+05 3.15176e+04 -9.40826e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 -1.11114e+02 2.04443e-04 DD step 19545499 load imb.: force 18.2% Step Time Lambda 19545500 390910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98076e+03 1.24233e+04 2.97134e+01 8.49024e+01 -9.10003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49585e+04 -1.53729e+04 -1.25813e+05 3.16605e+04 -9.41525e+04 Temperature Pressure (bar) Constr. rmsd 3.02849e+02 -4.01584e+01 1.87731e-04 DD step 19545999 load imb.: force 23.6% Step Time Lambda 19546000 390920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98064e+03 1.23656e+04 3.79695e+01 6.37752e+01 -9.16751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54440e+04 -1.54332e+04 -1.27104e+05 3.10428e+04 -9.60614e+04 Temperature Pressure (bar) Constr. rmsd 2.96940e+02 -9.63222e+00 1.91163e-04 DD step 19546499 load imb.: force 19.2% Step Time Lambda 19546500 390930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18145e+03 1.21728e+04 3.64590e+01 6.99116e+01 -9.04460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54118e+04 -1.53210e+04 -1.25718e+05 3.12814e+04 -9.44368e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 5.08567e+01 1.96839e-04 DD step 19546999 load imb.: force 19.1% Step Time Lambda 19547000 390940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19580e+03 1.22360e+04 2.64164e+01 6.19954e+01 -9.18322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48440e+04 -1.52582e+04 -1.26414e+05 3.18156e+04 -9.45987e+04 Temperature Pressure (bar) Constr. rmsd 3.04331e+02 -1.05761e+02 2.04888e-04 DD step 19547499 load imb.: force 18.0% Step Time Lambda 19547500 390950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09901e+03 1.24949e+04 3.00554e+01 6.24465e+01 -9.13290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54747e+04 -1.53738e+04 -1.26491e+05 3.20461e+04 -9.44450e+04 Temperature Pressure (bar) Constr. rmsd 3.06537e+02 4.11551e+01 2.01019e-04 DD step 19547999 load imb.: force 18.2% Step Time Lambda 19548000 390960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97248e+03 1.21607e+04 2.90417e+01 7.93416e+01 -9.06746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49377e+04 -1.52459e+04 -1.25617e+05 3.15012e+04 -9.41155e+04 Temperature Pressure (bar) Constr. rmsd 3.01325e+02 5.76629e+01 2.07380e-04 DD step 19548499 load imb.: force 20.7% Step Time Lambda 19548500 390970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85313e+03 1.23742e+04 2.50745e+01 7.53431e+01 -9.07128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54454e+04 -1.54789e+04 -1.26309e+05 3.16485e+04 -9.46609e+04 Temperature Pressure (bar) Constr. rmsd 3.02733e+02 1.04850e+02 1.93183e-04 DD step 19548999 load imb.: force 23.2% Step Time Lambda 19549000 390980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01124e+03 1.22447e+04 1.95967e+01 7.14565e+01 -9.09322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46436e+04 -1.51709e+04 -1.25400e+05 3.10758e+04 -9.43240e+04 Temperature Pressure (bar) Constr. rmsd 2.97255e+02 2.09936e+01 2.06005e-04 DD step 19549499 load imb.: force 19.5% Step Time Lambda 19549500 390990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91299e+03 1.23301e+04 2.34012e+01 4.19220e+01 -9.09990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49598e+04 -1.52733e+04 -1.25924e+05 3.13985e+04 -9.45252e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 -1.96866e+01 2.00035e-04 DD step 19549999 load imb.: force 21.0% Step Time Lambda 19550000 391000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01129e+03 1.21704e+04 2.87783e+01 5.57133e+01 -9.12478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48174e+04 -1.53036e+04 -1.26103e+05 3.12468e+04 -9.48559e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 5.03418e+01 1.97480e-04 DD step 19550499 load imb.: force 17.8% Step Time Lambda 19550500 391010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04449e+03 1.22187e+04 2.97228e+01 5.64864e+01 -9.09294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47666e+04 -1.52462e+04 -1.25593e+05 3.16954e+04 -9.38975e+04 Temperature Pressure (bar) Constr. rmsd 3.03182e+02 -2.70330e+01 2.03983e-04 DD step 19550999 load imb.: force 20.3% Step Time Lambda 19551000 391020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97033e+03 1.21693e+04 3.18128e+01 4.67898e+01 -9.13710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43045e+04 -1.52319e+04 -1.25689e+05 3.15895e+04 -9.40998e+04 Temperature Pressure (bar) Constr. rmsd 3.02169e+02 -7.39455e+01 2.11572e-04 DD step 19551499 load imb.: force 17.7% Step Time Lambda 19551500 391030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02688e+03 1.24927e+04 2.96552e+01 5.65048e+01 -9.09794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46076e+04 -1.52510e+04 -1.25232e+05 3.10207e+04 -9.42115e+04 Temperature Pressure (bar) Constr. rmsd 2.96728e+02 -4.06376e+01 2.00020e-04 DD step 19551999 load imb.: force 19.7% Step Time Lambda 19552000 391040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94575e+03 1.22477e+04 3.31292e+01 8.77222e+01 -9.09279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48633e+04 -1.51992e+04 -1.25676e+05 3.12368e+04 -9.44394e+04 Temperature Pressure (bar) Constr. rmsd 2.98795e+02 5.24637e+01 1.88343e-04 DD step 19552499 load imb.: force 22.2% Step Time Lambda 19552500 391050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11618e+03 1.20869e+04 3.93800e+01 6.12725e+01 -9.05464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48029e+04 -1.52513e+04 -1.25297e+05 3.14908e+04 -9.38061e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 2.28330e+00 1.89945e-04 DD step 19552999 load imb.: force 21.0% Step Time Lambda 19553000 391060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09369e+03 1.22466e+04 4.19914e+01 6.88322e+01 -9.07093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52837e+04 -1.52782e+04 -1.25820e+05 3.11090e+04 -9.47111e+04 Temperature Pressure (bar) Constr. rmsd 2.97573e+02 3.33294e+01 2.05522e-04 DD step 19553499 load imb.: force 21.2% Step Time Lambda 19553500 391070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02903e+03 1.23245e+04 2.38876e+01 6.72273e+01 -9.11262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47684e+04 -1.52689e+04 -1.25719e+05 3.14593e+04 -9.42594e+04 Temperature Pressure (bar) Constr. rmsd 3.00924e+02 4.23473e+00 1.86769e-04 DD step 19553999 load imb.: force 23.8% Step Time Lambda 19554000 391080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20454e+03 1.20976e+04 3.71939e+01 6.16243e+01 -9.15071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49269e+04 -1.52486e+04 -1.26282e+05 3.16402e+04 -9.46415e+04 Temperature Pressure (bar) Constr. rmsd 3.02654e+02 -6.29879e+01 1.90979e-04 DD step 19554499 load imb.: force 19.6% Step Time Lambda 19554500 391090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90056e+03 1.22864e+04 5.63357e+01 5.22370e+01 -9.14857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39421e+04 -1.52051e+04 -1.25337e+05 3.15178e+04 -9.38194e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 -1.51128e+02 1.93238e-04 DD step 19554999 load imb.: force 19.4% Step Time Lambda 19555000 391100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88231e+03 1.22498e+04 4.56586e+01 5.43042e+01 -9.09589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46596e+04 -1.52056e+04 -1.25592e+05 3.14400e+04 -9.41521e+04 Temperature Pressure (bar) Constr. rmsd 3.00739e+02 -5.37681e+01 2.03888e-04 DD step 19555499 load imb.: force 21.0% Step Time Lambda 19555500 391110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20277e+03 1.23682e+04 4.31215e+01 4.85872e+01 -9.11267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44944e+04 -1.52326e+04 -1.25191e+05 3.11415e+04 -9.40494e+04 Temperature Pressure (bar) Constr. rmsd 2.97884e+02 -2.72814e+01 1.95671e-04 DD step 19555999 load imb.: force 19.0% Step Time Lambda 19556000 391120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06445e+03 1.24454e+04 3.35867e+01 6.09816e+01 -9.09279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49921e+04 -1.53064e+04 -1.25622e+05 3.12278e+04 -9.43942e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 -3.09824e+01 1.93246e-04 DD step 19556499 load imb.: force 17.0% Step Time Lambda 19556500 391130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15117e+03 1.23547e+04 2.54190e+01 6.97955e+01 -9.07174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52791e+04 -1.53936e+04 -1.25789e+05 3.14662e+04 -9.43229e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 1.94317e+01 2.00342e-04 DD step 19556999 load imb.: force 19.2% Step Time Lambda 19557000 391140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11796e+03 1.22016e+04 2.85148e+01 6.06399e+01 -9.08509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46017e+04 -1.52417e+04 -1.25286e+05 3.12490e+04 -9.40366e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 -3.52353e+01 1.91352e-04 DD step 19557499 load imb.: force 19.6% Step Time Lambda 19557500 391150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88855e+03 1.22212e+04 4.38096e+01 5.98984e+01 -9.11316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46237e+04 -1.52566e+04 -1.25798e+05 3.19679e+04 -9.38305e+04 Temperature Pressure (bar) Constr. rmsd 3.05788e+02 -8.69868e+01 2.15181e-04 DD step 19557999 load imb.: force 21.1% Step Time Lambda 19558000 391160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99547e+03 1.22296e+04 3.05595e+01 7.52662e+01 -9.06841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46849e+04 -1.52918e+04 -1.25330e+05 3.13315e+04 -9.39984e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 1.76271e+01 1.99655e-04 DD step 19558499 load imb.: force 19.3% Step Time Lambda 19558500 391170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88729e+03 1.23455e+04 3.52078e+01 4.15796e+01 -9.09391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56886e+04 -1.52527e+04 -1.26571e+05 3.12349e+04 -9.53358e+04 Temperature Pressure (bar) Constr. rmsd 2.98777e+02 -4.07130e+01 1.95814e-04 DD step 19558999 load imb.: force 19.1% Step Time Lambda 19559000 391180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93844e+03 1.24109e+04 5.29061e+01 6.56283e+01 -9.13071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49180e+04 -1.52486e+04 -1.26006e+05 3.10753e+04 -9.49305e+04 Temperature Pressure (bar) Constr. rmsd 2.97250e+02 7.31861e+01 1.87168e-04 DD step 19559499 load imb.: force 19.4% Step Time Lambda 19559500 391190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98408e+03 1.21106e+04 3.12160e+01 7.29373e+01 -9.10911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44079e+04 -1.51999e+04 -1.25500e+05 3.20278e+04 -9.34724e+04 Temperature Pressure (bar) Constr. rmsd 3.06361e+02 1.31485e+01 2.02639e-04 DD step 19559999 load imb.: force 16.6% Step Time Lambda 19560000 391200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14230e+03 1.21049e+04 2.97004e+01 9.91787e+01 -9.03316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53045e+04 -1.52590e+04 -1.25519e+05 3.10993e+04 -9.44197e+04 Temperature Pressure (bar) Constr. rmsd 2.97480e+02 2.05137e+01 1.86330e-04 DD step 19560499 load imb.: force 16.9% Step Time Lambda 19560500 391210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08042e+03 1.24629e+04 4.17236e+01 5.21974e+01 -9.12698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49135e+04 -1.53609e+04 -1.25907e+05 3.14085e+04 -9.44985e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 -5.94711e+01 1.90905e-04 DD step 19560999 load imb.: force 17.7% Step Time Lambda 19561000 391220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98384e+03 1.24825e+04 3.74819e+01 7.60902e+01 -9.13003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56730e+04 -1.54371e+04 -1.26830e+05 3.11491e+04 -9.56814e+04 Temperature Pressure (bar) Constr. rmsd 2.97957e+02 -7.04153e+01 1.95537e-04 DD step 19561499 load imb.: force 18.7% Step Time Lambda 19561500 391230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02239e+03 1.22130e+04 2.98567e+01 4.78877e+01 -9.15691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48724e+04 -1.54492e+04 -1.26578e+05 3.11693e+04 -9.54083e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 -1.40709e+01 1.98318e-04 DD step 19561999 load imb.: force 17.0% Step Time Lambda 19562000 391240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12406e+03 1.20866e+04 3.94785e+01 7.95595e+01 -9.11591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47371e+04 -1.52314e+04 -1.25798e+05 3.10966e+04 -9.47013e+04 Temperature Pressure (bar) Constr. rmsd 2.97455e+02 5.17633e+01 1.93357e-04 DD step 19562499 load imb.: force 20.5% Step Time Lambda 19562500 391250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23176e+03 1.18733e+04 2.57799e+01 7.68186e+01 -9.09107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47132e+04 -1.52279e+04 -1.25644e+05 3.16401e+04 -9.40040e+04 Temperature Pressure (bar) Constr. rmsd 3.02653e+02 2.21078e+01 2.00319e-04 DD step 19562999 load imb.: force 17.5% Step Time Lambda 19563000 391260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12448e+03 1.22115e+04 2.99458e+01 6.30269e+01 -9.12502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44856e+04 -1.52678e+04 -1.25575e+05 3.16627e+04 -9.39119e+04 Temperature Pressure (bar) Constr. rmsd 3.02869e+02 7.44749e+01 2.03832e-04 DD step 19563499 load imb.: force 17.6% Step Time Lambda 19563500 391270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84568e+03 1.21631e+04 4.08993e+01 6.80343e+01 -9.07085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48852e+04 -1.50916e+04 -1.25568e+05 3.15990e+04 -9.39685e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 -4.96084e+01 2.02690e-04 DD step 19563999 load imb.: force 18.4% Step Time Lambda 19564000 391280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01036e+03 1.23422e+04 2.93620e+01 6.48283e+01 -9.15182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45223e+04 -1.52534e+04 -1.25847e+05 3.13562e+04 -9.44910e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 -7.41618e+01 1.93932e-04 DD step 19564499 load imb.: force 19.9% Step Time Lambda 19564500 391290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19830e+03 1.21912e+04 3.42664e+01 4.86541e+01 -9.13143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.52612e+04 -1.25916e+05 3.19751e+04 -9.39411e+04 Temperature Pressure (bar) Constr. rmsd 3.05858e+02 2.79163e+01 2.00608e-04 DD step 19564999 load imb.: force 21.1% Step Time Lambda 19565000 391300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95534e+03 1.23878e+04 2.29018e+01 5.89261e+01 -9.08718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48842e+04 -1.53512e+04 -1.25682e+05 3.14694e+04 -9.42129e+04 Temperature Pressure (bar) Constr. rmsd 3.01020e+02 1.35578e+01 2.00801e-04 DD step 19565499 load imb.: force 17.7% Step Time Lambda 19565500 391310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14800e+03 1.23813e+04 3.10555e+01 6.75090e+01 -9.13550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47230e+04 -1.53255e+04 -1.25776e+05 3.14073e+04 -9.43683e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 -7.29806e+01 1.99165e-04 DD step 19565999 load imb.: force 19.6% Step Time Lambda 19566000 391320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08419e+03 1.23278e+04 2.86942e+01 4.81685e+01 -9.14879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45709e+04 -1.53807e+04 -1.25951e+05 3.09751e+04 -9.49754e+04 Temperature Pressure (bar) Constr. rmsd 2.96292e+02 -1.82219e+01 1.84355e-04 DD step 19566499 load imb.: force 18.7% Step Time Lambda 19566500 391330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01762e+03 1.21969e+04 3.46307e+01 6.73109e+01 -9.10797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40333e+04 -1.52637e+04 -1.25060e+05 3.11261e+04 -9.39340e+04 Temperature Pressure (bar) Constr. rmsd 2.97736e+02 -8.16615e+01 1.92711e-04 DD step 19566999 load imb.: force 20.0% Step Time Lambda 19567000 391340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06591e+03 1.19388e+04 3.50806e+01 5.57984e+01 -9.11331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43034e+04 -1.51488e+04 -1.25490e+05 3.16501e+04 -9.38397e+04 Temperature Pressure (bar) Constr. rmsd 3.02748e+02 -9.16388e+00 2.03454e-04 DD step 19567499 load imb.: force 22.2% Step Time Lambda 19567500 391350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12317e+03 1.22279e+04 3.04116e+01 6.28341e+01 -9.11043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46876e+04 -1.53850e+04 -1.25733e+05 3.12715e+04 -9.44610e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 -8.52369e+01 1.99441e-04 DD step 19567999 load imb.: force 16.5% Step Time Lambda 19568000 391360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15374e+03 1.22679e+04 2.42960e+01 5.72317e+01 -9.11907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45950e+04 -1.53133e+04 -1.25596e+05 3.12015e+04 -9.43944e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 -6.97539e+01 2.09913e-04 DD step 19568499 load imb.: force 22.8% Step Time Lambda 19568500 391370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25454e+03 1.23428e+04 3.83482e+01 6.96397e+01 -9.11979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51143e+04 -1.54361e+04 -1.26043e+05 3.07408e+04 -9.53022e+04 Temperature Pressure (bar) Constr. rmsd 2.94051e+02 -2.31749e+01 1.91530e-04 DD step 19568999 load imb.: force 19.7% Step Time Lambda 19569000 391380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04297e+03 1.22246e+04 2.90064e+01 5.42176e+01 -9.08684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42891e+04 -1.51258e+04 -1.24933e+05 3.18433e+04 -9.30892e+04 Temperature Pressure (bar) Constr. rmsd 3.04597e+02 -6.34015e+01 2.16867e-04 DD step 19569499 load imb.: force 23.2% Step Time Lambda 19569500 391390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25955e+03 1.20523e+04 2.66147e+01 6.59572e+01 -9.08566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49218e+04 -1.53323e+04 -1.25706e+05 3.11367e+04 -9.45695e+04 Temperature Pressure (bar) Constr. rmsd 2.97838e+02 2.15459e+01 1.97860e-04 DD step 19569999 load imb.: force 19.4% Step Time Lambda 19570000 391400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04603e+03 1.22948e+04 4.35176e+01 4.38259e+01 -9.11269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49770e+04 -1.52544e+04 -1.25930e+05 3.12315e+04 -9.46986e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 2.89766e+01 1.90786e-04 DD step 19570499 load imb.: force 21.5% Step Time Lambda 19570500 391410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04438e+03 1.21091e+04 3.51291e+01 6.10526e+01 -9.11143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42954e+04 -1.52101e+04 -1.25370e+05 3.13984e+04 -9.39718e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 2.37741e+01 1.99756e-04 DD step 19570999 load imb.: force 18.6% Step Time Lambda 19571000 391420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93290e+03 1.23401e+04 3.40288e+01 5.57993e+01 -9.03595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51707e+04 -1.53081e+04 -1.25476e+05 3.10196e+04 -9.44560e+04 Temperature Pressure (bar) Constr. rmsd 2.96717e+02 6.48332e+01 1.92930e-04 DD step 19571499 load imb.: force 22.5% Step Time Lambda 19571500 391430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16938e+03 1.22436e+04 3.41517e+01 6.65517e+01 -9.14274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51181e+04 -1.53680e+04 -1.26400e+05 3.09748e+04 -9.54250e+04 Temperature Pressure (bar) Constr. rmsd 2.96289e+02 -9.54819e+01 1.85977e-04 DD step 19571999 load imb.: force 22.0% Step Time Lambda 19572000 391440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99563e+03 1.21908e+04 2.78060e+01 8.14684e+01 -9.07984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46688e+04 -1.51836e+04 -1.25355e+05 3.07141e+04 -9.46410e+04 Temperature Pressure (bar) Constr. rmsd 2.93795e+02 -1.03512e+01 1.86723e-04 DD step 19572499 load imb.: force 18.7% Step Time Lambda 19572500 391450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00289e+03 1.24711e+04 4.29910e+01 5.97125e+01 -9.08065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53886e+04 -1.53564e+04 -1.25975e+05 3.13695e+04 -9.46053e+04 Temperature Pressure (bar) Constr. rmsd 3.00065e+02 -3.89145e+01 1.97501e-04 DD step 19572999 load imb.: force 17.6% Step Time Lambda 19573000 391460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06543e+03 1.24355e+04 2.56647e+01 6.23362e+01 -9.05171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53428e+04 -1.53522e+04 -1.25623e+05 3.16548e+04 -9.39685e+04 Temperature Pressure (bar) Constr. rmsd 3.02794e+02 1.65430e+01 1.88920e-04 DD step 19573499 load imb.: force 16.8% Step Time Lambda 19573500 391470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05688e+03 1.24156e+04 2.15128e+01 6.99056e+01 -9.15256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52147e+04 -1.52342e+04 -1.26411e+05 3.15154e+04 -9.48953e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 -8.18228e+01 1.94741e-04 DD step 19573999 load imb.: force 16.3% Step Time Lambda 19574000 391480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03065e+03 1.22520e+04 2.46884e+01 8.18563e+01 -9.09537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45191e+04 -1.51921e+04 -1.25276e+05 3.12656e+04 -9.40102e+04 Temperature Pressure (bar) Constr. rmsd 2.99070e+02 -7.14111e+01 1.96069e-04 DD step 19574499 load imb.: force 19.5% Step Time Lambda 19574500 391490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10036e+03 1.22491e+04 3.38964e+01 8.62261e+01 -9.14645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48765e+04 -1.53103e+04 -1.26182e+05 3.13539e+04 -9.48278e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 5.53549e+01 1.91538e-04 DD step 19574999 load imb.: force 16.4% Step Time Lambda 19575000 391500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06318e+03 1.21432e+04 2.43835e+01 8.78717e+01 -9.16142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41379e+04 -1.52027e+04 -1.25636e+05 3.08866e+04 -9.47496e+04 Temperature Pressure (bar) Constr. rmsd 2.95445e+02 -6.48225e+01 1.91781e-04 DD step 19575499 load imb.: force 17.1% Step Time Lambda 19575500 391510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96498e+03 1.23883e+04 2.72766e+01 8.51714e+01 -9.11628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49726e+04 -1.52872e+04 -1.25957e+05 3.17330e+04 -9.42238e+04 Temperature Pressure (bar) Constr. rmsd 3.03542e+02 -1.33804e+01 2.00127e-04 DD step 19575999 load imb.: force 17.4% Step Time Lambda 19576000 391520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82007e+03 1.22892e+04 3.38172e+01 6.74319e+01 -9.11614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43802e+04 -1.52467e+04 -1.25578e+05 3.09985e+04 -9.45795e+04 Temperature Pressure (bar) Constr. rmsd 2.96516e+02 -8.98689e+01 1.90206e-04 DD step 19576499 load imb.: force 18.1% Step Time Lambda 19576500 391530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15360e+03 1.21719e+04 3.25152e+01 6.81894e+01 -9.14063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44748e+04 -1.52821e+04 -1.25737e+05 3.11299e+04 -9.46070e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 -6.86055e+01 1.91667e-04 DD step 19576999 load imb.: force 16.4% Step Time Lambda 19577000 391540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97745e+03 1.23593e+04 2.73156e+01 5.22192e+01 -9.17603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47695e+04 -1.52053e+04 -1.26319e+05 3.10089e+04 -9.53099e+04 Temperature Pressure (bar) Constr. rmsd 2.96615e+02 -2.77505e+01 1.91408e-04 DD step 19577499 load imb.: force 20.1% Step Time Lambda 19577500 391550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11233e+03 1.23741e+04 2.48226e+01 4.85207e+01 -9.08434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54853e+04 -1.53579e+04 -1.26127e+05 3.11269e+04 -9.49999e+04 Temperature Pressure (bar) Constr. rmsd 2.97744e+02 -1.52730e+01 2.04914e-04 DD step 19577999 load imb.: force 18.5% Step Time Lambda 19578000 391560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10416e+03 1.22510e+04 3.01886e+01 4.63693e+01 -9.13583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49093e+04 -1.52488e+04 -1.26085e+05 3.18395e+04 -9.42453e+04 Temperature Pressure (bar) Constr. rmsd 3.04560e+02 -1.41925e+01 2.01180e-04 DD step 19578499 load imb.: force 20.3% Step Time Lambda 19578500 391570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13600e+03 1.23295e+04 3.10671e+01 4.75799e+01 -9.12610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45532e+04 -1.52182e+04 -1.25488e+05 3.11244e+04 -9.43639e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 5.90934e+01 1.95493e-04 DD step 19578999 load imb.: force 20.6% Step Time Lambda 19579000 391580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90162e+03 1.21262e+04 3.37897e+01 4.62859e+01 -9.11499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52022e+04 -1.51619e+04 -1.26406e+05 3.11066e+04 -9.52995e+04 Temperature Pressure (bar) Constr. rmsd 2.97550e+02 2.02316e+01 1.98188e-04 DD step 19579499 load imb.: force 17.2% Step Time Lambda 19579500 391590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09484e+03 1.22080e+04 2.39964e+01 6.66049e+01 -9.14147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42436e+04 -1.52285e+04 -1.25493e+05 3.11532e+04 -9.43401e+04 Temperature Pressure (bar) Constr. rmsd 2.97996e+02 -1.63513e+02 2.00464e-04 DD step 19579999 load imb.: force 17.7% Step Time Lambda 19580000 391600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79866e+03 1.23619e+04 3.29033e+01 5.28182e+01 -9.14231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45733e+04 -1.52126e+04 -1.25963e+05 3.10720e+04 -9.48907e+04 Temperature Pressure (bar) Constr. rmsd 2.97219e+02 -1.32625e+01 1.91533e-04 DD step 19580499 load imb.: force 22.7% Step Time Lambda 19580500 391610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94130e+03 1.24757e+04 2.58331e+01 5.29697e+01 -9.08305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49964e+04 -1.54232e+04 -1.25754e+05 3.13419e+04 -9.44123e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 1.07330e+02 1.93211e-04 DD step 19580999 load imb.: force 16.5% Step Time Lambda 19581000 391620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17312e+03 1.22902e+04 5.34190e+01 6.66988e+01 -9.07482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47007e+04 -1.52930e+04 -1.25158e+05 3.18197e+04 -9.33387e+04 Temperature Pressure (bar) Constr. rmsd 3.04371e+02 2.09925e+01 2.13136e-04 DD step 19581499 load imb.: force 18.0% Step Time Lambda 19581500 391630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14914e+03 1.23457e+04 3.24860e+01 4.89662e+01 -9.10004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52559e+04 -1.52391e+04 -1.25919e+05 3.15768e+04 -9.43424e+04 Temperature Pressure (bar) Constr. rmsd 3.02047e+02 9.28623e+01 1.87774e-04 DD step 19581999 load imb.: force 18.6% Step Time Lambda 19582000 391640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10381e+03 1.21196e+04 3.56178e+01 5.13994e+01 -9.10997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46889e+04 -1.52680e+04 -1.25746e+05 3.10783e+04 -9.46679e+04 Temperature Pressure (bar) Constr. rmsd 2.97279e+02 1.68294e+02 1.91033e-04 DD step 19582499 load imb.: force 17.0% Step Time Lambda 19582500 391650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02921e+03 1.24256e+04 2.51032e+01 5.52359e+01 -9.15061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52286e+04 -1.54646e+04 -1.26664e+05 3.15363e+04 -9.51278e+04 Temperature Pressure (bar) Constr. rmsd 3.01660e+02 6.70897e+01 2.02252e-04 DD step 19582999 load imb.: force 16.7% Step Time Lambda 19583000 391660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99269e+03 1.22893e+04 3.84548e+01 6.00270e+01 -9.14442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47205e+04 -1.52589e+04 -1.26043e+05 3.13845e+04 -9.46586e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -1.74169e+01 2.01458e-04 DD step 19583499 load imb.: force 18.3% Step Time Lambda 19583500 391670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88667e+03 1.23383e+04 2.11511e+01 5.26373e+01 -9.13277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42333e+04 -1.51776e+04 -1.25440e+05 3.17724e+04 -9.36674e+04 Temperature Pressure (bar) Constr. rmsd 3.03919e+02 -9.99232e+00 1.93967e-04 DD step 19583999 load imb.: force 18.2% Step Time Lambda 19584000 391680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11723e+03 1.24611e+04 3.49711e+01 5.14876e+01 -9.07311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52018e+04 -1.55085e+04 -1.25777e+05 3.14240e+04 -9.43525e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 4.55665e+01 2.04625e-04 DD step 19584499 load imb.: force 17.4% Step Time Lambda 19584500 391690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94346e+03 1.23562e+04 4.75134e+01 8.51341e+01 -9.05138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54105e+04 -1.53587e+04 -1.25851e+05 3.17947e+04 -9.40559e+04 Temperature Pressure (bar) Constr. rmsd 3.04132e+02 5.08108e+01 2.03486e-04 DD step 19584999 load imb.: force 19.1% Step Time Lambda 19585000 391700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88359e+03 1.23516e+04 3.01560e+01 6.43878e+01 -9.06762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53721e+04 -1.53239e+04 -1.26042e+05 3.11657e+04 -9.48766e+04 Temperature Pressure (bar) Constr. rmsd 2.98115e+02 -2.08882e+01 1.97373e-04 DD step 19585499 load imb.: force 19.4% Step Time Lambda 19585500 391710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19272e+03 1.22911e+04 4.78641e+01 4.27470e+01 -9.13732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48894e+04 -1.52675e+04 -1.25956e+05 3.10529e+04 -9.49027e+04 Temperature Pressure (bar) Constr. rmsd 2.97036e+02 4.29819e+01 1.89279e-04 DD step 19585999 load imb.: force 19.4% Step Time Lambda 19586000 391720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11577e+03 1.21798e+04 3.97559e+01 6.38473e+01 -9.02818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48406e+04 -1.52843e+04 -1.25008e+05 3.08915e+04 -9.41161e+04 Temperature Pressure (bar) Constr. rmsd 2.95492e+02 -3.84164e+00 1.94232e-04 DD step 19586499 load imb.: force 22.1% Step Time Lambda 19586500 391730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11492e+03 1.22774e+04 5.13918e+01 7.16071e+01 -9.08273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42334e+04 -1.52320e+04 -1.24777e+05 3.14624e+04 -9.33149e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 -7.06964e+01 2.04710e-04 DD step 19586999 load imb.: force 20.4% Step Time Lambda 19587000 391740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01287e+03 1.21986e+04 2.18573e+01 5.19930e+01 -9.11749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36969e+04 -1.50830e+04 -1.24669e+05 3.17510e+04 -9.29184e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 4.21123e+00 2.03056e-04 DD step 19587499 load imb.: force 20.9% Step Time Lambda 19587500 391750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94676e+03 1.23140e+04 3.45669e+01 6.32113e+01 -9.10187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46234e+04 -1.52248e+04 -1.25508e+05 3.11376e+04 -9.43708e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 -4.44757e+01 1.91828e-04 DD step 19587999 load imb.: force 20.5% Step Time Lambda 19588000 391760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99618e+03 1.22949e+04 4.74084e+01 6.38186e+01 -9.09293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54589e+04 -1.51654e+04 -1.26151e+05 3.13114e+04 -9.48398e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 -1.95738e+01 1.98208e-04 DD step 19588499 load imb.: force 18.1% Step Time Lambda 19588500 391770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12149e+03 1.22319e+04 3.91454e+01 4.99035e+01 -9.12308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49041e+04 -1.53179e+04 -1.26010e+05 3.14080e+04 -9.46024e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 -3.22438e+01 1.95437e-04 DD step 19588999 load imb.: force 16.9% Step Time Lambda 19589000 391780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09115e+03 1.23509e+04 3.00172e+01 7.47791e+01 -9.11284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51739e+04 -1.53406e+04 -1.26096e+05 3.13181e+04 -9.47778e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 -1.03347e+01 1.95140e-04 DD step 19589499 load imb.: force 18.1% Step Time Lambda 19589500 391790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31523e+03 1.20167e+04 5.70063e+01 7.01367e+01 -9.11012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42174e+04 -1.51320e+04 -1.24991e+05 3.14224e+04 -9.35691e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -4.62665e+00 2.00832e-04 DD step 19589999 load imb.: force 18.5% Step Time Lambda 19590000 391800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04565e+03 1.23274e+04 3.21935e+01 7.63910e+01 -9.08741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49773e+04 -1.53556e+04 -1.25725e+05 3.13179e+04 -9.44075e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 -5.64372e+00 1.91544e-04 DD step 19590499 load imb.: force 20.5% Step Time Lambda 19590500 391810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97074e+03 1.23417e+04 4.33604e+01 6.00843e+01 -9.06234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49760e+04 -1.52004e+04 -1.25384e+05 3.10919e+04 -9.42921e+04 Temperature Pressure (bar) Constr. rmsd 2.97409e+02 -3.09606e+01 1.91962e-04 DD step 19590999 load imb.: force 17.2% Step Time Lambda 19591000 391820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93139e+03 1.20448e+04 3.96563e+01 6.47980e+01 -9.10298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41187e+04 -1.50805e+04 -1.25148e+05 3.11832e+04 -9.39651e+04 Temperature Pressure (bar) Constr. rmsd 2.98282e+02 2.80636e+01 1.96919e-04 DD step 19591499 load imb.: force 18.4% Step Time Lambda 19591500 391830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12502e+03 1.23691e+04 3.25193e+01 5.89225e+01 -9.11155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48770e+04 -1.53622e+04 -1.25769e+05 3.16637e+04 -9.41055e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 -1.16905e+01 2.05276e-04 DD step 19591999 load imb.: force 19.0% Step Time Lambda 19592000 391840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93705e+03 1.23856e+04 4.29846e+01 5.46611e+01 -9.13704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50006e+04 -1.53711e+04 -1.26322e+05 3.14141e+04 -9.49078e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 5.78314e+01 2.00153e-04 DD step 19592499 load imb.: force 19.3% Step Time Lambda 19592500 391850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06555e+03 1.21110e+04 3.95178e+01 7.64674e+01 -9.12684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49437e+04 -1.52994e+04 -1.26219e+05 3.11282e+04 -9.50909e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 5.51784e+01 2.07271e-04 DD step 19592999 load imb.: force 17.8% Step Time Lambda 19593000 391860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99460e+03 1.21224e+04 4.11009e+01 8.09436e+01 -9.15006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46918e+04 -1.50631e+04 -1.26016e+05 3.10615e+04 -9.49549e+04 Temperature Pressure (bar) Constr. rmsd 2.97118e+02 -1.12701e+01 1.89483e-04 DD step 19593499 load imb.: force 23.9% Step Time Lambda 19593500 391870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09658e+03 1.25343e+04 2.72297e+01 5.19328e+01 -9.06379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48062e+04 -1.54689e+04 -1.25203e+05 3.13991e+04 -9.38039e+04 Temperature Pressure (bar) Constr. rmsd 3.00348e+02 5.26292e+00 2.03866e-04 DD step 19593999 load imb.: force 20.7% Step Time Lambda 19594000 391880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25279e+03 1.23312e+04 3.21250e+01 6.39416e+01 -9.11015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45597e+04 -1.54694e+04 -1.25451e+05 3.15439e+04 -9.39066e+04 Temperature Pressure (bar) Constr. rmsd 3.01733e+02 1.37642e+01 2.21621e-04 DD step 19594499 load imb.: force 19.8% Step Time Lambda 19594500 391890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99938e+03 1.24313e+04 3.27731e+01 5.57766e+01 -9.11393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44479e+04 -1.53141e+04 -1.25382e+05 3.10781e+04 -9.43039e+04 Temperature Pressure (bar) Constr. rmsd 2.97278e+02 -1.54423e+01 1.98242e-04 DD step 19594999 load imb.: force 22.0% Step Time Lambda 19595000 391900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08480e+03 1.23406e+04 3.03874e+01 7.39962e+01 -9.13092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46874e+04 -1.52868e+04 -1.25754e+05 3.16532e+04 -9.41004e+04 Temperature Pressure (bar) Constr. rmsd 3.02778e+02 -1.18558e+02 2.10776e-04 DD step 19595499 load imb.: force 19.3% Step Time Lambda 19595500 391910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87726e+03 1.22156e+04 3.66216e+01 6.32335e+01 -9.07610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49824e+04 -1.53442e+04 -1.25895e+05 3.15947e+04 -9.43001e+04 Temperature Pressure (bar) Constr. rmsd 3.02219e+02 -8.65194e+00 2.03822e-04 DD step 19595999 load imb.: force 17.7% Step Time Lambda 19596000 391920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05405e+03 1.23626e+04 4.84254e+01 7.22828e+01 -9.04425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49922e+04 -1.54579e+04 -1.25355e+05 3.13251e+04 -9.40302e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 -9.46568e+01 1.93898e-04 DD step 19596499 load imb.: force 20.8% Step Time Lambda 19596500 391930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92762e+03 1.23457e+04 2.97997e+01 4.44608e+01 -9.12176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47061e+04 -1.52467e+04 -1.25823e+05 3.16610e+04 -9.41618e+04 Temperature Pressure (bar) Constr. rmsd 3.02853e+02 1.14481e+01 2.08353e-04 DD step 19596999 load imb.: force 21.7% Step Time Lambda 19597000 391940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95315e+03 1.19357e+04 2.90159e+01 9.28610e+01 -9.12410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40033e+04 -1.50405e+04 -1.25274e+05 3.20239e+04 -9.32502e+04 Temperature Pressure (bar) Constr. rmsd 3.06325e+02 -3.31997e+01 1.88737e-04 DD step 19597499 load imb.: force 19.2% Step Time Lambda 19597500 391950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14863e+03 1.22954e+04 3.30461e+01 4.43603e+01 -9.15657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48203e+04 -1.53620e+04 -1.26227e+05 3.18270e+04 -9.43995e+04 Temperature Pressure (bar) Constr. rmsd 3.04441e+02 5.22451e+01 2.12229e-04 DD step 19597999 load imb.: force 19.2% Step Time Lambda 19598000 391960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98240e+03 1.20917e+04 3.34566e+01 7.82199e+01 -9.15717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43033e+04 -1.50613e+04 -1.25751e+05 3.15372e+04 -9.42133e+04 Temperature Pressure (bar) Constr. rmsd 3.01669e+02 2.23968e+01 1.99440e-04 DD step 19598499 load imb.: force 16.8% Step Time Lambda 19598500 391970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19188e+03 1.23223e+04 2.93103e+01 5.90082e+01 -9.10099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45579e+04 -1.53777e+04 -1.25343e+05 3.16660e+04 -9.36771e+04 Temperature Pressure (bar) Constr. rmsd 3.02901e+02 -5.39173e+01 1.94145e-04 DD step 19598999 load imb.: force 17.5% Step Time Lambda 19599000 391980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17146e+03 1.24850e+04 4.26737e+01 4.39298e+01 -9.07821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54554e+04 -1.53876e+04 -1.25882e+05 3.12774e+04 -9.46047e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 -1.11008e+01 1.99616e-04 DD step 19599499 load imb.: force 19.1% Step Time Lambda 19599500 391990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06164e+03 1.21472e+04 3.31101e+01 5.40097e+01 -9.08869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49443e+04 -1.51517e+04 -1.25687e+05 3.09128e+04 -9.47741e+04 Temperature Pressure (bar) Constr. rmsd 2.95696e+02 4.63886e+01 1.89092e-04 DD step 19599999 load imb.: force 18.4% Step Time Lambda 19600000 392000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05498e+03 1.21939e+04 4.30354e+01 4.70870e+01 -9.12786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49100e+04 -1.52406e+04 -1.26090e+05 3.08061e+04 -9.52842e+04 Temperature Pressure (bar) Constr. rmsd 2.94675e+02 -1.25566e+01 1.93431e-04 DD step 19600499 load imb.: force 19.5% Step Time Lambda 19600500 392010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08330e+03 1.24498e+04 3.62691e+01 5.78962e+01 -9.09973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47577e+04 -1.52792e+04 -1.25407e+05 3.16424e+04 -9.37645e+04 Temperature Pressure (bar) Constr. rmsd 3.02675e+02 -4.97380e+01 1.96592e-04 DD step 19600999 load imb.: force 17.2% Step Time Lambda 19601000 392020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89301e+03 1.23726e+04 2.69169e+01 7.77364e+01 -9.10719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47668e+04 -1.51489e+04 -1.25617e+05 3.11993e+04 -9.44180e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 7.41253e+00 1.97613e-04 DD step 19601499 load imb.: force 17.4% Step Time Lambda 19601500 392030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20512e+03 1.21122e+04 4.32951e+01 8.45880e+01 -9.03634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45693e+04 -1.51758e+04 -1.24663e+05 3.19995e+04 -9.26639e+04 Temperature Pressure (bar) Constr. rmsd 3.06090e+02 -2.26610e+01 2.03608e-04 DD step 19601999 load imb.: force 18.5% Step Time Lambda 19602000 392040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24101e+03 1.21312e+04 2.56868e+01 5.77279e+01 -9.08069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48508e+04 -1.52716e+04 -1.25474e+05 3.13434e+04 -9.41303e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 3.42512e+01 2.03702e-04 DD step 19602499 load imb.: force 20.1% Step Time Lambda 19602500 392050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14877e+03 1.23526e+04 2.98954e+01 6.29068e+01 -9.06750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52489e+04 -1.51874e+04 -1.25517e+05 3.14472e+04 -9.40699e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 -1.02763e+01 2.00966e-04 DD step 19602999 load imb.: force 21.1% Step Time Lambda 19603000 392060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09202e+03 1.23339e+04 4.23444e+01 5.34258e+01 -9.10890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49768e+04 -1.52131e+04 -1.25757e+05 3.12622e+04 -9.44950e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 2.07299e+01 1.91644e-04 DD step 19603499 load imb.: force 23.1% Step Time Lambda 19603500 392070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79753e+03 1.21490e+04 4.11643e+01 5.34486e+01 -9.08462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50423e+04 -1.51640e+04 -1.26011e+05 3.12347e+04 -9.47766e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 1.63842e+01 1.86448e-04 DD step 19603999 load imb.: force 17.8% Step Time Lambda 19604000 392080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79123e+03 1.21877e+04 2.46903e+01 5.14872e+01 -9.08424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49883e+04 -1.51761e+04 -1.25952e+05 3.15349e+04 -9.44168e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 -4.74561e+01 1.85039e-04 DD step 19604499 load imb.: force 20.1% Step Time Lambda 19604500 392090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88874e+03 1.22035e+04 4.70830e+01 8.13083e+01 -9.09055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45389e+04 -1.50046e+04 -1.25228e+05 3.12808e+04 -9.39475e+04 Temperature Pressure (bar) Constr. rmsd 2.99216e+02 -1.28573e+01 1.94559e-04 DD step 19604999 load imb.: force 20.0% Step Time Lambda 19605000 392100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08017e+03 1.21547e+04 3.47544e+01 8.96436e+01 -9.10238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49595e+04 -1.53108e+04 -1.25935e+05 3.15638e+04 -9.43711e+04 Temperature Pressure (bar) Constr. rmsd 3.01923e+02 6.55231e+00 1.94246e-04 DD step 19605499 load imb.: force 18.0% Step Time Lambda 19605500 392110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07857e+03 1.23449e+04 4.80459e+01 6.69060e+01 -9.05430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49628e+04 -1.52174e+04 -1.25185e+05 3.13156e+04 -9.38692e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 2.14535e+01 1.99044e-04 DD step 19605999 load imb.: force 22.7% Step Time Lambda 19606000 392120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13499e+03 1.23281e+04 3.20478e+01 6.38428e+01 -9.09187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51304e+04 -1.53211e+04 -1.25811e+05 3.12514e+04 -9.45599e+04 Temperature Pressure (bar) Constr. rmsd 2.98935e+02 1.36961e+02 1.95102e-04 DD step 19606499 load imb.: force 20.1% Step Time Lambda 19606500 392130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21491e+03 1.21341e+04 2.88855e+01 6.06984e+01 -9.10818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51672e+04 -1.52628e+04 -1.26073e+05 3.15535e+04 -9.45197e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 7.62186e+01 1.96754e-04 DD step 19606999 load imb.: force 18.6% Step Time Lambda 19607000 392140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20543e+03 1.24749e+04 2.47921e+01 5.26260e+01 -9.06903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52958e+04 -1.54662e+04 -1.25695e+05 3.08495e+04 -9.48450e+04 Temperature Pressure (bar) Constr. rmsd 2.95091e+02 4.11614e+01 1.89966e-04 DD step 19607499 load imb.: force 19.9% Step Time Lambda 19607500 392150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98951e+03 1.22562e+04 2.48397e+01 6.28923e+01 -9.12708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48486e+04 -1.53016e+04 -1.26088e+05 3.17858e+04 -9.43018e+04 Temperature Pressure (bar) Constr. rmsd 3.04046e+02 7.36436e+01 2.04192e-04 DD step 19607999 load imb.: force 17.8% Step Time Lambda 19608000 392160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15657e+03 1.22437e+04 3.04535e+01 7.87909e+01 -9.04863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48551e+04 -1.53256e+04 -1.25158e+05 3.15684e+04 -9.35892e+04 Temperature Pressure (bar) Constr. rmsd 3.01967e+02 -1.24986e+01 1.96577e-04 DD step 19608499 load imb.: force 21.9% Step Time Lambda 19608500 392170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03943e+03 1.22263e+04 4.24166e+01 6.25698e+01 -9.11572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49888e+04 -1.52572e+04 -1.26032e+05 3.12725e+04 -9.47599e+04 Temperature Pressure (bar) Constr. rmsd 2.99136e+02 2.25222e+01 1.97044e-04 DD step 19608999 load imb.: force 18.4% Step Time Lambda 19609000 392180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97432e+03 1.22948e+04 4.26614e+01 5.13832e+01 -9.08700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50453e+04 -1.52142e+04 -1.25766e+05 3.12060e+04 -9.45603e+04 Temperature Pressure (bar) Constr. rmsd 2.98500e+02 4.51176e+01 2.01657e-04 DD step 19609499 load imb.: force 18.7% Step Time Lambda 19609500 392190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96484e+03 1.21593e+04 3.45472e+01 8.83016e+01 -9.16502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44029e+04 -1.52390e+04 -1.26045e+05 3.14236e+04 -9.46215e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 2.20091e+01 1.91301e-04 DD step 19609999 load imb.: force 18.8% Step Time Lambda 19610000 392200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01745e+03 1.22577e+04 3.10886e+01 7.71671e+01 -9.08350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42822e+04 -1.52793e+04 -1.25013e+05 3.10284e+04 -9.39847e+04 Temperature Pressure (bar) Constr. rmsd 2.96802e+02 4.12034e+00 1.95837e-04 DD step 19610499 load imb.: force 17.1% Step Time Lambda 19610500 392210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08371e+03 1.22832e+04 2.04111e+01 7.68904e+01 -9.08415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50729e+04 -1.53114e+04 -1.25762e+05 3.15536e+04 -9.42080e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 1.94680e+01 2.01883e-04 DD step 19610999 load imb.: force 18.4% Step Time Lambda 19611000 392220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97855e+03 1.21881e+04 4.08007e+01 7.53849e+01 -8.99583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45789e+04 -1.52682e+04 -1.24523e+05 3.13149e+04 -9.32077e+04 Temperature Pressure (bar) Constr. rmsd 2.99542e+02 3.35821e+01 1.94619e-04 DD step 19611499 load imb.: force 20.4% Step Time Lambda 19611500 392230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98532e+03 1.19326e+04 3.56226e+01 5.48181e+01 -9.08025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49578e+04 -1.50921e+04 -1.25844e+05 3.10087e+04 -9.48354e+04 Temperature Pressure (bar) Constr. rmsd 2.96613e+02 3.18634e+01 1.93692e-04 DD step 19611999 load imb.: force 17.8% Step Time Lambda 19612000 392240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08587e+03 1.22211e+04 5.98859e+01 6.02280e+01 -9.14106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40154e+04 -1.52783e+04 -1.25277e+05 3.07997e+04 -9.44777e+04 Temperature Pressure (bar) Constr. rmsd 2.94614e+02 -1.00056e+02 1.88403e-04 DD step 19612499 load imb.: force 16.5% Step Time Lambda 19612500 392250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94505e+03 1.24691e+04 3.87133e+01 8.92882e+01 -9.09382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48859e+04 -1.53591e+04 -1.25641e+05 3.14262e+04 -9.42148e+04 Temperature Pressure (bar) Constr. rmsd 3.00607e+02 1.29299e+02 2.03331e-04 DD step 19612999 load imb.: force 20.0% Step Time Lambda 19613000 392260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05228e+03 1.25278e+04 4.82806e+01 7.35172e+01 -9.17229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51471e+04 -1.53549e+04 -1.26523e+05 3.10647e+04 -9.54583e+04 Temperature Pressure (bar) Constr. rmsd 2.97149e+02 7.96008e+01 1.98969e-04 DD step 19613499 load imb.: force 20.1% Step Time Lambda 19613500 392270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02046e+03 1.23296e+04 4.34154e+01 7.66332e+01 -9.05646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53008e+04 -1.53526e+04 -1.25748e+05 3.15214e+04 -9.42265e+04 Temperature Pressure (bar) Constr. rmsd 3.01518e+02 -4.09757e+01 1.91851e-04 DD step 19613999 load imb.: force 18.2% Step Time Lambda 19614000 392280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18828e+03 1.22356e+04 2.94660e+01 6.06623e+01 -9.10421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43622e+04 -1.51914e+04 -1.25082e+05 3.15161e+04 -9.35656e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 2.04464e+01 1.90705e-04 DD step 19614499 load imb.: force 19.7% Step Time Lambda 19614500 392290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04009e+03 1.21416e+04 2.42146e+01 6.70729e+01 -9.04167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46062e+04 -1.51944e+04 -1.24944e+05 3.12300e+04 -9.37145e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 -4.40560e+01 1.93555e-04 DD step 19614999 load imb.: force 18.2% Step Time Lambda 19615000 392300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07347e+03 1.21893e+04 3.60217e+01 4.88908e+01 -9.08206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41923e+04 -1.51463e+04 -1.24812e+05 3.15733e+04 -9.32383e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 -6.16980e+01 1.96509e-04 DD step 19615499 load imb.: force 17.5% Step Time Lambda 19615500 392310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91722e+03 1.21558e+04 5.04231e+01 6.70776e+01 -9.12791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45295e+04 -1.52493e+04 -1.25867e+05 3.13287e+04 -9.45387e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 3.61077e+01 1.95703e-04 DD step 19615999 load imb.: force 17.5% Step Time Lambda 19616000 392320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15369e+03 1.22770e+04 4.11442e+01 4.79641e+01 -9.13640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48843e+04 -1.53909e+04 -1.26119e+05 3.13216e+04 -9.47978e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 -1.71815e+01 1.98395e-04 DD step 19616499 load imb.: force 19.5% Step Time Lambda 19616500 392330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91856e+03 1.22789e+04 2.48647e+01 5.61498e+01 -9.15061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47819e+04 -1.52931e+04 -1.26303e+05 3.13067e+04 -9.49959e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 -1.24095e+02 1.97344e-04 DD step 19616999 load imb.: force 18.2% Step Time Lambda 19617000 392340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99508e+03 1.20865e+04 3.28408e+01 5.78661e+01 -9.15582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44862e+04 -1.53094e+04 -1.26182e+05 3.13885e+04 -9.47931e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 2.99960e+01 1.95101e-04 DD step 19617499 load imb.: force 17.5% Step Time Lambda 19617500 392350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02268e+03 1.21985e+04 4.09316e+01 6.19964e+01 -9.11322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53279e+04 -1.53084e+04 -1.26444e+05 3.12940e+04 -9.51504e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 3.72123e+01 1.93109e-04 DD step 19617999 load imb.: force 19.2% Step Time Lambda 19618000 392360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97094e+03 1.21220e+04 2.65868e+01 6.71071e+01 -9.04311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43531e+04 -1.52734e+04 -1.24871e+05 3.14797e+04 -9.33912e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 -3.76083e+01 2.03054e-04 DD step 19618499 load imb.: force 20.0% Step Time Lambda 19618500 392370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91162e+03 1.21888e+04 3.67332e+01 5.44920e+01 -9.06490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45192e+04 -1.52083e+04 -1.25185e+05 3.18219e+04 -9.33629e+04 Temperature Pressure (bar) Constr. rmsd 3.04392e+02 9.71009e+01 2.01272e-04 DD step 19618999 load imb.: force 18.9% Step Time Lambda 19619000 392380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11154e+03 1.23016e+04 2.06185e+01 6.79600e+01 -9.11862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43433e+04 -1.51946e+04 -1.25222e+05 3.10007e+04 -9.42217e+04 Temperature Pressure (bar) Constr. rmsd 2.96537e+02 -5.64596e+00 1.88583e-04 DD step 19619499 load imb.: force 18.2% Step Time Lambda 19619500 392390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23361e+03 1.21888e+04 3.27981e+01 6.37558e+01 -9.10562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47206e+04 -1.53030e+04 -1.25561e+05 3.11345e+04 -9.44265e+04 Temperature Pressure (bar) Constr. rmsd 2.97816e+02 -4.17836e+01 2.02769e-04 DD step 19619999 load imb.: force 18.4% Step Time Lambda 19620000 392400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19125e+03 1.23278e+04 3.16304e+01 8.35247e+01 -9.13972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50189e+04 -1.53316e+04 -1.26113e+05 3.10446e+04 -9.50689e+04 Temperature Pressure (bar) Constr. rmsd 2.96956e+02 2.63327e+01 2.00806e-04 DD step 19620499 load imb.: force 19.7% Step Time Lambda 19620500 392410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05200e+03 1.23349e+04 2.78939e+01 4.41633e+01 -9.04827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50944e+04 -1.53146e+04 -1.25433e+05 3.14324e+04 -9.40003e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 4.49799e+01 1.83832e-04 DD step 19620999 load imb.: force 19.0% Step Time Lambda 19621000 392420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22496e+03 1.24382e+04 3.95103e+01 6.55925e+01 -9.10977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50711e+04 -1.53551e+04 -1.25756e+05 3.17216e+04 -9.40340e+04 Temperature Pressure (bar) Constr. rmsd 3.03433e+02 1.72733e+01 1.93359e-04 DD step 19621499 load imb.: force 21.2% Step Time Lambda 19621500 392430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02251e+03 1.21348e+04 2.53488e+01 4.71351e+01 -9.09755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45869e+04 -1.51992e+04 -1.25532e+05 3.19356e+04 -9.35961e+04 Temperature Pressure (bar) Constr. rmsd 3.05480e+02 5.41173e+01 2.16735e-04 DD step 19621999 load imb.: force 19.7% Step Time Lambda 19622000 392440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02039e+03 1.23257e+04 3.95486e+01 5.50265e+01 -9.06160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43956e+04 -1.52864e+04 -1.24857e+05 3.18769e+04 -9.29805e+04 Temperature Pressure (bar) Constr. rmsd 3.04918e+02 -8.60174e+01 2.01155e-04 DD step 19622499 load imb.: force 21.4% Step Time Lambda 19622500 392450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07092e+03 1.20109e+04 3.74023e+01 8.53473e+01 -9.13546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45820e+04 -1.51770e+04 -1.25909e+05 3.11308e+04 -9.47782e+04 Temperature Pressure (bar) Constr. rmsd 2.97782e+02 -1.83763e+01 1.89813e-04 DD step 19622999 load imb.: force 21.7% Step Time Lambda 19623000 392460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99663e+03 1.23268e+04 4.88373e+01 6.87764e+01 -9.14140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48711e+04 -1.53139e+04 -1.26158e+05 3.11491e+04 -9.50088e+04 Temperature Pressure (bar) Constr. rmsd 2.97956e+02 4.13962e+01 1.96748e-04 DD step 19623499 load imb.: force 20.6% Step Time Lambda 19623500 392470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21733e+03 1.21694e+04 2.75425e+01 7.07690e+01 -9.10883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47092e+04 -1.53285e+04 -1.25641e+05 3.15398e+04 -9.41012e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 6.33013e+00 1.92642e-04 DD step 19623999 load imb.: force 17.2% Step Time Lambda 19624000 392480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13474e+03 1.20985e+04 3.45077e+01 7.64396e+01 -9.06783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41891e+04 -1.51749e+04 -1.24698e+05 3.12609e+04 -9.34372e+04 Temperature Pressure (bar) Constr. rmsd 2.99026e+02 -7.90141e+01 1.98077e-04 DD step 19624499 load imb.: force 18.3% Step Time Lambda 19624500 392490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06857e+03 1.22797e+04 4.16569e+01 7.68360e+01 -9.16387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47908e+04 -1.52001e+04 -1.26163e+05 3.13049e+04 -9.48580e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 -2.73004e+01 1.92206e-04 DD step 19624999 load imb.: force 22.4% Step Time Lambda 19625000 392500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15629e+03 1.21766e+04 3.03572e+01 4.37141e+01 -9.10516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45200e+04 -1.52769e+04 -1.25442e+05 3.16822e+04 -9.37594e+04 Temperature Pressure (bar) Constr. rmsd 3.03055e+02 1.92684e+01 2.06385e-04 DD step 19625499 load imb.: force 17.6% Step Time Lambda 19625500 392510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22960e+03 1.22163e+04 2.40000e+01 8.50725e+01 -9.08015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45679e+04 -1.52222e+04 -1.25037e+05 3.13185e+04 -9.37182e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 -2.12140e+00 1.92822e-04 DD step 19625999 load imb.: force 18.4% Step Time Lambda 19626000 392520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08968e+03 1.24096e+04 2.12151e+01 6.18282e+01 -9.09316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52477e+04 -1.52860e+04 -1.25883e+05 3.17717e+04 -9.41112e+04 Temperature Pressure (bar) Constr. rmsd 3.03912e+02 3.02060e+01 2.01139e-04 DD step 19626499 load imb.: force 19.0% Step Time Lambda 19626500 392530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04274e+03 1.21734e+04 4.60626e+01 4.87957e+01 -9.10976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51447e+04 -1.52486e+04 -1.26180e+05 3.06508e+04 -9.55290e+04 Temperature Pressure (bar) Constr. rmsd 2.93190e+02 -2.61114e+01 1.80495e-04 DD step 19626999 load imb.: force 17.4% Step Time Lambda 19627000 392540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97042e+03 1.20906e+04 2.74249e+01 6.57534e+01 -9.12950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44192e+04 -1.51208e+04 -1.25681e+05 3.11548e+04 -9.45260e+04 Temperature Pressure (bar) Constr. rmsd 2.98011e+02 -3.29435e+01 1.88789e-04 DD step 19627499 load imb.: force 18.5% Step Time Lambda 19627500 392550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02996e+03 1.21546e+04 3.93986e+01 6.23495e+01 -9.13683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43044e+04 -1.51549e+04 -1.25541e+05 3.14945e+04 -9.40468e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 2.36038e+01 1.81823e-04 DD step 19627999 load imb.: force 18.2% Step Time Lambda 19628000 392560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12947e+03 1.22066e+04 4.05585e+01 5.65917e+01 -9.10913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47834e+04 -1.52111e+04 -1.25653e+05 3.16544e+04 -9.39982e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 -4.24261e+01 1.96966e-04 DD step 19628499 load imb.: force 19.2% Step Time Lambda 19628500 392570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25681e+03 1.21264e+04 3.98149e+01 5.62686e+01 -9.17183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45866e+04 -1.52130e+04 -1.26039e+05 3.12653e+04 -9.47733e+04 Temperature Pressure (bar) Constr. rmsd 2.99068e+02 -4.62918e+01 1.96457e-04 DD step 19628999 load imb.: force 17.1% Step Time Lambda 19629000 392580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08218e+03 1.22473e+04 3.01456e+01 5.50732e+01 -9.10996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45866e+04 -1.50664e+04 -1.25338e+05 3.16507e+04 -9.36872e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 3.83278e+01 1.92154e-04 DD step 19629499 load imb.: force 21.7% Step Time Lambda 19629500 392590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92452e+03 1.25098e+04 3.03659e+01 6.21480e+01 -9.12454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53952e+04 -1.53435e+04 -1.26457e+05 3.15286e+04 -9.49288e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 1.07253e+01 1.99293e-04 DD step 19629999 load imb.: force 19.1% Step Time Lambda 19630000 392600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06220e+03 1.21757e+04 2.73437e+01 7.31602e+01 -9.14656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42911e+04 -1.53118e+04 -1.25730e+05 3.09558e+04 -9.47743e+04 Temperature Pressure (bar) Constr. rmsd 2.96107e+02 -1.28503e+02 1.96377e-04 DD step 19630499 load imb.: force 20.6% Step Time Lambda 19630500 392610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01762e+03 1.24138e+04 4.06122e+01 4.82910e+01 -9.17051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47307e+04 -1.52853e+04 -1.26201e+05 3.12945e+04 -9.49062e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 -1.17196e+01 1.82581e-04 DD step 19630999 load imb.: force 18.9% Step Time Lambda 19631000 392620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12447e+03 1.22980e+04 4.26729e+01 6.02445e+01 -9.11840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49714e+04 -1.52426e+04 -1.25873e+05 3.12006e+04 -9.46721e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 -2.25343e+01 1.88333e-04 DD step 19631499 load imb.: force 19.8% Step Time Lambda 19631500 392630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94499e+03 1.22608e+04 3.99771e+01 7.32581e+01 -9.12449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47437e+04 -1.51816e+04 -1.25851e+05 3.12536e+04 -9.45976e+04 Temperature Pressure (bar) Constr. rmsd 2.98956e+02 -2.84520e+01 2.00272e-04 DD step 19631999 load imb.: force 17.0% Step Time Lambda 19632000 392640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18193e+03 1.21190e+04 4.48525e+01 6.23403e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44169e+04 -1.52839e+04 -1.25379e+05 3.12641e+04 -9.41147e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 -1.29755e+01 1.90670e-04 DD step 19632499 load imb.: force 20.3% Step Time Lambda 19632500 392650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13540e+03 1.22313e+04 4.67720e+01 5.78238e+01 -9.10203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50114e+04 -1.53245e+04 -1.25885e+05 3.16406e+04 -9.42443e+04 Temperature Pressure (bar) Constr. rmsd 3.02658e+02 1.59867e+01 2.04416e-04 DD step 19632999 load imb.: force 17.6% Step Time Lambda 19633000 392660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00077e+03 1.23062e+04 1.79980e+01 7.29427e+01 -9.05402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50851e+04 -1.53454e+04 -1.25573e+05 3.09144e+04 -9.46584e+04 Temperature Pressure (bar) Constr. rmsd 2.95711e+02 -2.84012e+01 1.96293e-04 DD step 19633499 load imb.: force 20.1% Step Time Lambda 19633500 392670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10548e+03 1.22222e+04 2.95345e+01 5.36902e+01 -9.08467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46001e+04 -1.52823e+04 -1.25318e+05 3.21782e+04 -9.31400e+04 Temperature Pressure (bar) Constr. rmsd 3.07800e+02 3.84354e+01 1.90363e-04 DD step 19633999 load imb.: force 20.0% Step Time Lambda 19634000 392680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25569e+03 1.20584e+04 2.94958e+01 6.29025e+01 -9.18000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40817e+04 -1.50633e+04 -1.25538e+05 3.16087e+04 -9.39298e+04 Temperature Pressure (bar) Constr. rmsd 3.02353e+02 -4.41888e+01 1.96896e-04 DD step 19634499 load imb.: force 19.4% Step Time Lambda 19634500 392690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16609e+03 1.23772e+04 2.73971e+01 5.78927e+01 -9.12082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49770e+04 -1.52900e+04 -1.25847e+05 3.14788e+04 -9.43679e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 7.72002e+01 2.06630e-04 DD step 19634999 load imb.: force 19.7% Step Time Lambda 19635000 392700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03755e+03 1.21043e+04 3.71465e+01 5.24955e+01 -9.16950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45517e+04 -1.51531e+04 -1.26168e+05 3.16796e+04 -9.44888e+04 Temperature Pressure (bar) Constr. rmsd 3.03031e+02 -8.91508e+01 2.03530e-04 DD step 19635499 load imb.: force 17.8% Step Time Lambda 19635500 392710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05878e+03 1.22096e+04 3.72579e+01 5.36302e+01 -9.12295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48070e+04 -1.52552e+04 -1.25932e+05 3.14975e+04 -9.44350e+04 Temperature Pressure (bar) Constr. rmsd 3.01289e+02 -1.44225e+02 1.93481e-04 DD step 19635999 load imb.: force 21.6% Step Time Lambda 19636000 392720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20294e+03 1.23136e+04 3.03409e+01 6.75387e+01 -9.05987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49082e+04 -1.53400e+04 -1.25232e+05 3.08546e+04 -9.43779e+04 Temperature Pressure (bar) Constr. rmsd 2.95139e+02 -3.53295e+01 1.86139e-04 DD step 19636499 load imb.: force 18.7% Step Time Lambda 19636500 392730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09076e+03 1.22859e+04 2.79723e+01 5.34121e+01 -9.12836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44564e+04 -1.51796e+04 -1.25462e+05 3.15421e+04 -9.39195e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 -9.88167e+01 1.98828e-04 DD step 19636999 load imb.: force 19.2% Step Time Lambda 19637000 392740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13794e+03 1.24969e+04 3.47451e+01 4.62676e+01 -9.09027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51729e+04 -1.52211e+04 -1.25581e+05 3.14548e+04 -9.41260e+04 Temperature Pressure (bar) Constr. rmsd 3.00880e+02 3.47755e+01 1.87939e-04 DD step 19637499 load imb.: force 18.0% Step Time Lambda 19637500 392750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15047e+03 1.25337e+04 3.26972e+01 6.80739e+01 -9.12900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51359e+04 -1.54896e+04 -1.26131e+05 3.15438e+04 -9.45868e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 -1.88468e+01 2.01369e-04 DD step 19637999 load imb.: force 19.1% Step Time Lambda 19638000 392760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01158e+03 1.21058e+04 4.03654e+01 5.48323e+01 -9.14547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43448e+04 -1.51336e+04 -1.25720e+05 3.10381e+04 -9.46823e+04 Temperature Pressure (bar) Constr. rmsd 2.96895e+02 -2.95714e+01 1.95320e-04 DD step 19638499 load imb.: force 19.3% Step Time Lambda 19638500 392770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12419e+03 1.19852e+04 4.63986e+01 6.29866e+01 -9.11763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46427e+04 -1.52089e+04 -1.25809e+05 3.16251e+04 -9.41840e+04 Temperature Pressure (bar) Constr. rmsd 3.02510e+02 1.32795e+01 1.86358e-04 DD step 19638999 load imb.: force 17.2% Step Time Lambda 19639000 392780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07074e+03 1.24499e+04 3.71403e+01 5.73270e+01 -9.15207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49753e+04 -1.53415e+04 -1.26222e+05 3.14870e+04 -9.47354e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 1.58240e+01 1.94597e-04 DD step 19639499 load imb.: force 17.1% Step Time Lambda 19639500 392790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03411e+03 1.22683e+04 3.84403e+01 5.74706e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49065e+04 -1.52487e+04 -1.25771e+05 3.14569e+04 -9.43139e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 -1.02902e+01 1.97744e-04 DD step 19639999 load imb.: force 18.2% Step Time Lambda 19640000 392800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13276e+03 1.22549e+04 3.73353e+01 5.99582e+01 -9.07716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50477e+04 -1.52271e+04 -1.25561e+05 3.15426e+04 -9.40189e+04 Temperature Pressure (bar) Constr. rmsd 3.01720e+02 7.05397e+01 1.90782e-04 DD step 19640499 load imb.: force 21.1% Step Time Lambda 19640500 392810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09905e+03 1.23824e+04 3.52130e+01 6.83646e+01 -9.08243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49700e+04 -1.52582e+04 -1.25467e+05 3.16138e+04 -9.38537e+04 Temperature Pressure (bar) Constr. rmsd 3.02401e+02 3.73822e+01 1.90855e-04 DD step 19640999 load imb.: force 22.3% Step Time Lambda 19641000 392820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00556e+03 1.23368e+04 2.26007e+01 6.68673e+01 -9.07634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54368e+04 -1.53981e+04 -1.26166e+05 3.10974e+04 -9.50690e+04 Temperature Pressure (bar) Constr. rmsd 2.97462e+02 9.64218e+01 2.07595e-04 DD step 19641499 load imb.: force 19.6% Step Time Lambda 19641500 392830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95862e+03 1.22446e+04 2.76447e+01 9.72939e+01 -9.11389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51221e+04 -1.52231e+04 -1.26156e+05 3.13580e+04 -9.47980e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 9.41550e+01 1.91408e-04 DD step 19641999 load imb.: force 17.1% Step Time Lambda 19642000 392840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08564e+03 1.23700e+04 2.59292e+01 5.75011e+01 -9.09005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43832e+04 -1.51997e+04 -1.24944e+05 3.12498e+04 -9.36946e+04 Temperature Pressure (bar) Constr. rmsd 2.98920e+02 1.34977e+02 2.03600e-04 DD step 19642499 load imb.: force 17.7% Step Time Lambda 19642500 392850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25295e+03 1.23658e+04 2.89749e+01 5.40189e+01 -9.10833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53500e+04 -1.54098e+04 -1.26141e+05 3.13812e+04 -9.47601e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 -4.79422e+01 1.94117e-04 DD step 19642999 load imb.: force 19.8% Step Time Lambda 19643000 392860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03042e+03 1.24310e+04 2.83259e+01 5.27999e+01 -9.14203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54233e+04 -1.54143e+04 -1.26715e+05 3.05986e+04 -9.61168e+04 Temperature Pressure (bar) Constr. rmsd 2.92691e+02 -7.04052e+01 1.96552e-04 DD step 19643499 load imb.: force 18.3% Step Time Lambda 19643500 392870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14638e+03 1.22583e+04 2.21144e+01 5.92870e+01 -9.11879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46265e+04 -1.54390e+04 -1.25767e+05 3.13170e+04 -9.44502e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 -3.44373e+01 1.94790e-04 DD step 19643999 load imb.: force 20.3% Step Time Lambda 19644000 392880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15875e+03 1.21197e+04 2.66040e+01 4.55505e+01 -9.15554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40826e+04 -1.52261e+04 -1.25513e+05 3.14726e+04 -9.40409e+04 Temperature Pressure (bar) Constr. rmsd 3.01050e+02 -7.93424e+01 2.02570e-04 DD step 19644499 load imb.: force 20.8% Step Time Lambda 19644500 392890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24397e+03 1.23955e+04 3.18808e+01 4.08060e+01 -9.09423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47933e+04 -1.54674e+04 -1.25491e+05 3.12927e+04 -9.41981e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 -2.76901e+01 2.03684e-04 DD step 19644999 load imb.: force 18.4% Step Time Lambda 19645000 392900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86250e+03 1.25324e+04 2.55670e+01 8.98603e+01 -9.10936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50654e+04 -1.53484e+04 -1.25997e+05 3.14459e+04 -9.45512e+04 Temperature Pressure (bar) Constr. rmsd 3.00795e+02 5.65640e+01 1.95770e-04 DD step 19645499 load imb.: force 17.6% Step Time Lambda 19645500 392910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15863e+03 1.22141e+04 2.30353e+01 6.67624e+01 -9.15656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40010e+04 -1.51993e+04 -1.25303e+05 3.12364e+04 -9.40670e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 -2.95865e+01 2.00357e-04 DD step 19645999 load imb.: force 20.7% Step Time Lambda 19646000 392920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93943e+03 1.23561e+04 4.14664e+01 5.94400e+01 -9.07000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48090e+04 -1.51788e+04 -1.25291e+05 3.14277e+04 -9.38636e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 -6.20506e+01 1.96097e-04 DD step 19646499 load imb.: force 26.1% Step Time Lambda 19646500 392930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12823e+03 1.22289e+04 4.18878e+01 4.60323e+01 -9.07441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44784e+04 -1.53235e+04 -1.25101e+05 3.17417e+04 -9.33593e+04 Temperature Pressure (bar) Constr. rmsd 3.03625e+02 -9.26458e+00 2.07399e-04 DD step 19646999 load imb.: force 19.7% Step Time Lambda 19647000 392940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15960e+03 1.22036e+04 3.15295e+01 6.69403e+01 -9.11810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42380e+04 -1.52227e+04 -1.25180e+05 3.16461e+04 -9.35340e+04 Temperature Pressure (bar) Constr. rmsd 3.02710e+02 5.28562e+01 2.01644e-04 DD step 19647499 load imb.: force 21.3% Step Time Lambda 19647500 392950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20474e+03 1.20735e+04 3.97273e+01 7.39211e+01 -9.06553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43909e+04 -1.53936e+04 -1.25048e+05 3.11235e+04 -9.39244e+04 Temperature Pressure (bar) Constr. rmsd 2.97711e+02 -2.59984e+01 1.85672e-04 DD step 19647999 load imb.: force 19.4% Step Time Lambda 19648000 392960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84907e+03 1.21982e+04 4.36225e+01 5.32157e+01 -9.09929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42581e+04 -1.51828e+04 -1.25290e+05 3.14693e+04 -9.38204e+04 Temperature Pressure (bar) Constr. rmsd 3.01019e+02 2.10233e+01 2.03188e-04 DD step 19648499 load imb.: force 19.4% Step Time Lambda 19648500 392970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06970e+03 1.23248e+04 3.08114e+01 5.73660e+01 -9.10937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48585e+04 -1.53923e+04 -1.25862e+05 3.13174e+04 -9.45443e+04 Temperature Pressure (bar) Constr. rmsd 2.99566e+02 5.14526e+01 1.94185e-04 DD step 19648999 load imb.: force 18.7% Step Time Lambda 19649000 392980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18920e+03 1.24368e+04 3.66169e+01 6.61895e+01 -9.15335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50690e+04 -1.54151e+04 -1.26289e+05 3.18542e+04 -9.44345e+04 Temperature Pressure (bar) Constr. rmsd 3.04701e+02 4.83555e+01 2.07676e-04 DD step 19649499 load imb.: force 18.4% Step Time Lambda 19649500 392990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12282e+03 1.20659e+04 3.93269e+01 5.08291e+01 -9.14605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43100e+04 -1.51238e+04 -1.25616e+05 3.12607e+04 -9.43549e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 2.12397e+01 1.93805e-04 DD step 19649999 load imb.: force 17.4% Step Time Lambda 19650000 393000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18057e+03 1.22016e+04 1.49264e+01 5.55659e+01 -9.09094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49601e+04 -1.53397e+04 -1.25756e+05 3.10220e+04 -9.47345e+04 Temperature Pressure (bar) Constr. rmsd 2.96740e+02 9.00770e+01 1.86989e-04 DD step 19650499 load imb.: force 21.8% Step Time Lambda 19650500 393010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15379e+03 1.22638e+04 3.49916e+01 5.04135e+01 -9.09853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45746e+04 -1.51960e+04 -1.25253e+05 3.13205e+04 -9.39322e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 7.82570e+01 1.98154e-04 DD step 19650999 load imb.: force 19.0% Step Time Lambda 19651000 393020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86828e+03 1.22339e+04 3.80274e+01 7.04182e+01 -9.09247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42100e+04 -1.51733e+04 -1.25097e+05 3.16829e+04 -9.34144e+04 Temperature Pressure (bar) Constr. rmsd 3.03062e+02 -1.78438e+02 1.83946e-04 DD step 19651499 load imb.: force 19.6% Step Time Lambda 19651500 393030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10264e+03 1.23032e+04 5.62581e+01 6.02795e+01 -9.07434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51806e+04 -1.53638e+04 -1.25765e+05 3.14783e+04 -9.42870e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 3.97028e+01 1.95653e-04 DD step 19651999 load imb.: force 23.0% Step Time Lambda 19652000 393040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13476e+03 1.20997e+04 4.55746e+01 4.75001e+01 -9.11224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45167e+04 -1.52520e+04 -1.25564e+05 3.14538e+04 -9.41098e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 4.85390e+00 1.95931e-04 DD step 19652499 load imb.: force 17.1% Step Time Lambda 19652500 393050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12378e+03 1.24775e+04 2.44712e+01 6.22241e+01 -9.12289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53820e+04 -1.54055e+04 -1.26328e+05 3.14866e+04 -9.48418e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 7.44341e+01 2.02600e-04 DD step 19652999 load imb.: force 21.0% Step Time Lambda 19653000 393060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05060e+03 1.21495e+04 4.18805e+01 7.37248e+01 -9.12086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49244e+04 -1.51010e+04 -1.25918e+05 3.15904e+04 -9.43278e+04 Temperature Pressure (bar) Constr. rmsd 3.02177e+02 4.70322e+01 1.98068e-04 DD step 19653499 load imb.: force 20.2% Step Time Lambda 19653500 393070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21228e+03 1.20587e+04 4.35343e+01 5.77108e+01 -9.11704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44765e+04 -1.52347e+04 -1.25509e+05 3.14072e+04 -9.41023e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 -3.44641e+01 1.95987e-04 DD step 19653999 load imb.: force 17.9% Step Time Lambda 19654000 393080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15473e+03 1.22414e+04 3.98389e+01 6.42940e+01 -9.09864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45858e+04 -1.52260e+04 -1.25298e+05 3.14714e+04 -9.38266e+04 Temperature Pressure (bar) Constr. rmsd 3.01039e+02 9.18123e+01 2.03157e-04 DD step 19654499 load imb.: force 24.0% Step Time Lambda 19654500 393090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97652e+03 1.22842e+04 3.53506e+01 6.03706e+01 -9.16886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43234e+04 -1.52099e+04 -1.25865e+05 3.16402e+04 -9.42251e+04 Temperature Pressure (bar) Constr. rmsd 3.02654e+02 -4.19942e+01 1.96209e-04 DD step 19654999 load imb.: force 18.7% Step Time Lambda 19655000 393100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98919e+03 1.21897e+04 3.29791e+01 7.68064e+01 -9.04643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50179e+04 -1.52950e+04 -1.25488e+05 3.13179e+04 -9.41705e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 1.47444e+02 1.88414e-04 DD step 19655499 load imb.: force 19.9% Step Time Lambda 19655500 393110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22423e+03 1.23143e+04 3.60778e+01 7.75663e+01 -9.09532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51204e+04 -1.54777e+04 -1.25899e+05 3.14049e+04 -9.44942e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 -5.42031e+01 1.85641e-04 DD step 19655999 load imb.: force 20.8% Step Time Lambda 19656000 393120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18166e+03 1.23085e+04 2.62766e+01 6.18587e+01 -9.12961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47381e+04 -1.52335e+04 -1.25689e+05 3.13423e+04 -9.43471e+04 Temperature Pressure (bar) Constr. rmsd 2.99805e+02 4.56770e+01 1.93399e-04 DD step 19656499 load imb.: force 19.7% Step Time Lambda 19656500 393130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94197e+03 1.21181e+04 2.78111e+01 5.10237e+01 -9.10562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45693e+04 -1.51988e+04 -1.25685e+05 3.11418e+04 -9.45436e+04 Temperature Pressure (bar) Constr. rmsd 2.97887e+02 -2.17599e+00 1.91175e-04 DD step 19656999 load imb.: force 19.9% Step Time Lambda 19657000 393140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15535e+03 1.22034e+04 3.64487e+01 8.07050e+01 -9.07146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53787e+04 -1.52521e+04 -1.25870e+05 3.11450e+04 -9.47245e+04 Temperature Pressure (bar) Constr. rmsd 2.97917e+02 3.07050e+01 1.96316e-04 DD step 19657499 load imb.: force 15.8% Step Time Lambda 19657500 393150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16731e+03 1.24711e+04 2.98989e+01 5.51918e+01 -9.08881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44450e+04 -1.53827e+04 -1.24992e+05 3.10282e+04 -9.39641e+04 Temperature Pressure (bar) Constr. rmsd 2.96800e+02 -3.61040e+01 1.95810e-04 DD step 19657999 load imb.: force 21.7% Step Time Lambda 19658000 393160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03591e+03 1.21168e+04 2.95124e+01 6.34058e+01 -9.12219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42516e+04 -1.51303e+04 -1.25358e+05 3.15670e+04 -9.37911e+04 Temperature Pressure (bar) Constr. rmsd 3.01954e+02 4.68583e+01 2.01671e-04 DD step 19658499 load imb.: force 20.0% Step Time Lambda 19658500 393170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94979e+03 1.21173e+04 4.31213e+01 6.95886e+01 -9.06257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47929e+04 -1.51194e+04 -1.25358e+05 3.11718e+04 -9.41863e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 7.18505e+00 1.98133e-04 DD step 19658999 load imb.: force 19.4% Step Time Lambda 19659000 393180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85585e+03 1.26336e+04 2.54863e+01 6.33674e+01 -9.09118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50478e+04 -1.54570e+04 -1.25838e+05 3.10982e+04 -9.47400e+04 Temperature Pressure (bar) Constr. rmsd 2.97470e+02 2.23543e+01 1.86665e-04 DD step 19659499 load imb.: force 20.6% Step Time Lambda 19659500 393190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96258e+03 1.23164e+04 3.51713e+01 5.38165e+01 -9.13875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46094e+04 -1.52305e+04 -1.25859e+05 3.11234e+04 -9.47360e+04 Temperature Pressure (bar) Constr. rmsd 2.97711e+02 -5.14047e+00 1.92365e-04 DD step 19659999 load imb.: force 19.8% Step Time Lambda 19660000 393200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18137e+03 1.22558e+04 2.88719e+01 5.57124e+01 -9.12255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45783e+04 -1.52588e+04 -1.25541e+05 3.17046e+04 -9.38362e+04 Temperature Pressure (bar) Constr. rmsd 3.03270e+02 -7.98711e+01 1.96729e-04 DD step 19660499 load imb.: force 18.2% Step Time Lambda 19660500 393210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24627e+03 1.26157e+04 2.89190e+01 6.84739e+01 -9.11343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57199e+04 -1.55150e+04 -1.26410e+05 3.13314e+04 -9.50785e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -2.87218e+01 1.96455e-04 DD step 19660999 load imb.: force 17.6% Step Time Lambda 19661000 393220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12834e+03 1.23223e+04 3.64792e+01 7.06369e+01 -9.14648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50822e+04 -1.52226e+04 -1.26212e+05 3.11505e+04 -9.50614e+04 Temperature Pressure (bar) Constr. rmsd 2.97970e+02 -5.24030e+01 1.83839e-04 DD step 19661499 load imb.: force 17.4% Step Time Lambda 19661500 393230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03969e+03 1.21884e+04 3.85428e+01 7.19260e+01 -9.10682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48570e+04 -1.52647e+04 -1.25851e+05 3.11048e+04 -9.47465e+04 Temperature Pressure (bar) Constr. rmsd 2.97533e+02 -6.58097e+01 1.91078e-04 DD step 19661999 load imb.: force 19.8% Step Time Lambda 19662000 393240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17750e+03 1.20997e+04 4.90453e+01 4.56203e+01 -9.13067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48041e+04 -1.52433e+04 -1.25982e+05 3.15741e+04 -9.44081e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 -7.33980e+00 1.90998e-04 DD step 19662499 load imb.: force 20.9% Step Time Lambda 19662500 393250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94335e+03 1.22157e+04 3.04189e+01 6.93635e+01 -9.09831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49710e+04 -1.52115e+04 -1.25907e+05 3.16147e+04 -9.42920e+04 Temperature Pressure (bar) Constr. rmsd 3.02410e+02 -3.11618e+01 1.83296e-04 DD step 19662999 load imb.: force 19.0% Step Time Lambda 19663000 393260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89991e+03 1.20960e+04 2.57544e+01 6.51823e+01 -9.03132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46756e+04 -1.52209e+04 -1.25123e+05 3.11512e+04 -9.39716e+04 Temperature Pressure (bar) Constr. rmsd 2.97977e+02 -6.05910e+01 1.95031e-04 DD step 19663499 load imb.: force 17.6% Step Time Lambda 19663500 393270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16551e+03 1.23003e+04 3.48134e+01 4.86086e+01 -9.11403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46747e+04 -1.52980e+04 -1.25564e+05 3.10046e+04 -9.45591e+04 Temperature Pressure (bar) Constr. rmsd 2.96574e+02 4.59046e+00 1.88019e-04 DD step 19663999 load imb.: force 16.3% Step Time Lambda 19664000 393280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00215e+03 1.22982e+04 2.98323e+01 5.21936e+01 -9.08396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48644e+04 -1.52267e+04 -1.25548e+05 3.08378e+04 -9.47105e+04 Temperature Pressure (bar) Constr. rmsd 2.94978e+02 6.61956e+01 1.89124e-04 DD step 19664499 load imb.: force 18.2% Step Time Lambda 19664500 393290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83388e+03 1.23844e+04 3.02309e+01 6.99396e+01 -9.13154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45983e+04 -1.52095e+04 -1.25805e+05 3.14798e+04 -9.43249e+04 Temperature Pressure (bar) Constr. rmsd 3.01120e+02 -1.43099e+01 2.01628e-04 DD step 19664999 load imb.: force 17.5% Step Time Lambda 19665000 393300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97541e+03 1.22661e+04 2.60596e+01 7.05034e+01 -9.11220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46888e+04 -1.53283e+04 -1.25801e+05 3.11028e+04 -9.46982e+04 Temperature Pressure (bar) Constr. rmsd 2.97514e+02 6.39953e+01 1.80557e-04 DD step 19665499 load imb.: force 18.5% Step Time Lambda 19665500 393310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94615e+03 1.22449e+04 2.35174e+01 6.66017e+01 -9.07248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49036e+04 -1.52125e+04 -1.25560e+05 3.18159e+04 -9.37438e+04 Temperature Pressure (bar) Constr. rmsd 3.04335e+02 6.31439e+01 2.01619e-04 DD step 19665999 load imb.: force 18.4% Step Time Lambda 19666000 393320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03129e+03 1.21970e+04 4.36153e+01 8.19186e+01 -9.13762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43812e+04 -1.52176e+04 -1.25621e+05 3.16065e+04 -9.40147e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 8.71115e+01 2.03326e-04 DD step 19666499 load imb.: force 17.5% Step Time Lambda 19666500 393330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02642e+03 1.22002e+04 4.15861e+01 9.01009e+01 -9.05521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51904e+04 -1.51515e+04 -1.25536e+05 3.16193e+04 -9.39165e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 5.55498e+01 1.89667e-04 DD step 19666999 load imb.: force 20.1% Step Time Lambda 19667000 393340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11075e+03 1.21995e+04 3.25477e+01 5.78015e+01 -9.10218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49629e+04 -1.52588e+04 -1.25843e+05 3.16171e+04 -9.42259e+04 Temperature Pressure (bar) Constr. rmsd 3.02433e+02 -3.46153e+01 1.83525e-04 DD step 19667499 load imb.: force 18.4% Step Time Lambda 19667500 393350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13684e+03 1.20216e+04 4.63920e+01 6.87155e+01 -9.13722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45907e+04 -1.50691e+04 -1.25758e+05 3.16544e+04 -9.41040e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 1.32553e+01 2.09296e-04 DD step 19667999 load imb.: force 22.8% Step Time Lambda 19668000 393360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06990e+03 1.21919e+04 2.75561e+01 8.23779e+01 -9.09969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48764e+04 -1.52244e+04 -1.25726e+05 3.09242e+04 -9.48018e+04 Temperature Pressure (bar) Constr. rmsd 2.95805e+02 -2.36883e+01 1.93004e-04 DD step 19668499 load imb.: force 17.9% Step Time Lambda 19668500 393370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99320e+03 1.22660e+04 2.55486e+01 5.92409e+01 -9.10711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47299e+04 -1.53226e+04 -1.25780e+05 3.15921e+04 -9.41875e+04 Temperature Pressure (bar) Constr. rmsd 3.02194e+02 -1.35871e+01 2.05866e-04 DD step 19668999 load imb.: force 20.3% Step Time Lambda 19669000 393380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23102e+03 1.25103e+04 3.36551e+01 7.53398e+01 -9.10244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50682e+04 -1.54585e+04 -1.25701e+05 3.12139e+04 -9.44868e+04 Temperature Pressure (bar) Constr. rmsd 2.98576e+02 -1.59658e+01 1.95719e-04 DD step 19669499 load imb.: force 20.7% Step Time Lambda 19669500 393390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78817e+03 1.20846e+04 2.95588e+01 5.13342e+01 -9.11927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44160e+04 -1.52051e+04 -1.25860e+05 3.10547e+04 -9.48055e+04 Temperature Pressure (bar) Constr. rmsd 2.97053e+02 2.91407e+01 1.93870e-04 DD step 19669999 load imb.: force 19.8% Step Time Lambda 19670000 393400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00599e+03 1.21968e+04 5.06117e+01 8.17894e+01 -9.12105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47727e+04 -1.53115e+04 -1.25959e+05 3.09671e+04 -9.49923e+04 Temperature Pressure (bar) Constr. rmsd 2.96216e+02 -2.82232e+01 1.81742e-04 DD step 19670499 load imb.: force 23.8% Step Time Lambda 19670500 393410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97723e+03 1.24111e+04 2.39963e+01 7.60654e+01 -9.09602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51032e+04 -1.52646e+04 -1.25840e+05 3.16077e+04 -9.42319e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 -4.91581e+01 1.96215e-04 DD step 19670999 load imb.: force 19.4% Step Time Lambda 19671000 393420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97943e+03 1.23233e+04 4.32533e+01 3.92658e+01 -9.10723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51810e+04 -1.54242e+04 -1.26292e+05 3.12448e+04 -9.50474e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 1.84044e+01 1.96820e-04 DD step 19671499 load imb.: force 20.5% Step Time Lambda 19671500 393430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83527e+03 1.21248e+04 2.92431e+01 3.68522e+01 -9.09213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50570e+04 -1.52173e+04 -1.26170e+05 3.16729e+04 -9.44966e+04 Temperature Pressure (bar) Constr. rmsd 3.02967e+02 -1.77904e+01 1.96912e-04 DD step 19671999 load imb.: force 18.2% Step Time Lambda 19672000 393440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96962e+03 1.22677e+04 3.71663e+01 5.73650e+01 -9.15306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44512e+04 -1.51063e+04 -1.25756e+05 3.11936e+04 -9.45626e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 -6.62624e+01 1.99524e-04 DD step 19672499 load imb.: force 17.2% Step Time Lambda 19672500 393450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14875e+03 1.20369e+04 3.77302e+01 6.26976e+01 -9.13223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44593e+04 -1.51801e+04 -1.25676e+05 3.15062e+04 -9.41694e+04 Temperature Pressure (bar) Constr. rmsd 3.01372e+02 -4.39242e+01 1.97537e-04 DD step 19672999 load imb.: force 18.3% Step Time Lambda 19673000 393460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13465e+03 1.22140e+04 4.10583e+01 6.02405e+01 -9.17598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44915e+04 -1.52067e+04 -1.26008e+05 3.13748e+04 -9.46334e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 9.92751e-01 1.93040e-04 DD step 19673499 load imb.: force 19.1% Step Time Lambda 19673500 393470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28192e+03 1.21113e+04 4.26630e+01 6.43272e+01 -9.20375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44410e+04 -1.54209e+04 -1.26399e+05 3.17214e+04 -9.46779e+04 Temperature Pressure (bar) Constr. rmsd 3.03430e+02 -2.46648e+01 2.03349e-04 DD step 19673999 load imb.: force 20.4% Step Time Lambda 19674000 393480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08220e+03 1.24747e+04 4.96066e+01 5.36883e+01 -9.10002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51594e+04 -1.54401e+04 -1.25940e+05 3.21518e+04 -9.37877e+04 Temperature Pressure (bar) Constr. rmsd 3.07548e+02 4.91733e+01 2.01920e-04 DD step 19674499 load imb.: force 16.6% Step Time Lambda 19674500 393490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18866e+03 1.21525e+04 5.10896e+01 5.93778e+01 -9.13816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44318e+04 -1.53019e+04 -1.25664e+05 3.13206e+04 -9.43431e+04 Temperature Pressure (bar) Constr. rmsd 2.99597e+02 6.29740e+01 2.06822e-04 DD step 19674999 load imb.: force 17.8% Step Time Lambda 19675000 393500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19021e+03 1.22627e+04 3.91918e+01 4.56207e+01 -9.15860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47504e+04 -1.53136e+04 -1.26112e+05 3.16103e+04 -9.45019e+04 Temperature Pressure (bar) Constr. rmsd 3.02368e+02 -1.21680e+02 1.96859e-04 DD step 19675499 load imb.: force 17.0% Step Time Lambda 19675500 393510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06210e+03 1.21122e+04 4.24985e+01 5.96192e+01 -9.09089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49634e+04 -1.51882e+04 -1.25784e+05 3.15906e+04 -9.41934e+04 Temperature Pressure (bar) Constr. rmsd 3.02179e+02 -2.26183e+01 1.97775e-04 DD step 19675999 load imb.: force 18.4% Step Time Lambda 19676000 393520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01629e+03 1.22734e+04 5.51888e+01 5.69924e+01 -9.14756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47055e+04 -1.51535e+04 -1.25933e+05 3.14898e+04 -9.44431e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 2.30782e+01 1.93928e-04 DD step 19676499 load imb.: force 20.8% Step Time Lambda 19676500 393530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87920e+03 1.24807e+04 2.99762e+01 4.66779e+01 -9.10090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48469e+04 -1.53206e+04 -1.25740e+05 3.09249e+04 -9.48150e+04 Temperature Pressure (bar) Constr. rmsd 2.95812e+02 -8.20074e+00 1.98658e-04 DD step 19676999 load imb.: force 19.1% Step Time Lambda 19677000 393540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13298e+03 1.22476e+04 4.20019e+01 6.21759e+01 -9.13019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47604e+04 -1.54167e+04 -1.25994e+05 3.10833e+04 -9.49110e+04 Temperature Pressure (bar) Constr. rmsd 2.97327e+02 4.21625e+00 1.93044e-04 DD step 19677499 load imb.: force 19.5% Step Time Lambda 19677500 393550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08097e+03 1.21474e+04 3.34450e+01 6.76457e+01 -9.10856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43107e+04 -1.52026e+04 -1.25270e+05 3.17046e+04 -9.35649e+04 Temperature Pressure (bar) Constr. rmsd 3.03270e+02 -5.17874e+01 1.89293e-04 DD step 19677999 load imb.: force 20.0% Step Time Lambda 19678000 393560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09404e+03 1.23437e+04 2.31264e+01 5.76942e+01 -9.06836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53203e+04 -1.53286e+04 -1.25814e+05 3.17702e+04 -9.40438e+04 Temperature Pressure (bar) Constr. rmsd 3.03897e+02 -3.31595e+01 2.13070e-04 DD step 19678499 load imb.: force 19.1% Step Time Lambda 19678500 393570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12141e+03 1.24845e+04 3.78487e+01 3.69587e+01 -9.13395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56044e+04 -1.55417e+04 -1.26805e+05 3.13344e+04 -9.54705e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 5.03364e+01 2.09067e-04 DD step 19678999 load imb.: force 17.7% Step Time Lambda 19679000 393580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17624e+03 1.21386e+04 2.23631e+01 6.53984e+01 -9.05632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43920e+04 -1.52545e+04 -1.24807e+05 3.18765e+04 -9.29306e+04 Temperature Pressure (bar) Constr. rmsd 3.04914e+02 4.27687e+00 2.05660e-04 DD step 19679499 load imb.: force 26.7% Step Time Lambda 19679500 393590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25498e+03 1.24008e+04 4.36233e+01 6.23126e+01 -9.09966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51368e+04 -1.53568e+04 -1.25728e+05 3.12390e+04 -9.44894e+04 Temperature Pressure (bar) Constr. rmsd 2.98817e+02 -7.69408e+01 1.83074e-04 DD step 19679999 load imb.: force 18.2% Step Time Lambda 19680000 393600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09381e+03 1.21067e+04 4.56422e+01 5.92499e+01 -9.13349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44287e+04 -1.51310e+04 -1.25589e+05 3.14486e+04 -9.41406e+04 Temperature Pressure (bar) Constr. rmsd 3.00821e+02 -1.58615e+01 1.84996e-04 DD step 19680499 load imb.: force 18.1% Step Time Lambda 19680500 393610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21881e+03 1.21064e+04 2.90521e+01 5.97342e+01 -9.12058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45322e+04 -1.52532e+04 -1.25577e+05 3.17301e+04 -9.38471e+04 Temperature Pressure (bar) Constr. rmsd 3.03513e+02 3.13205e+00 1.95511e-04 DD step 19680999 load imb.: force 16.3% Step Time Lambda 19681000 393620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13993e+03 1.22769e+04 5.18795e+01 7.05992e+01 -9.11550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47017e+04 -1.52568e+04 -1.25574e+05 3.10306e+04 -9.45435e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 -6.00943e+01 1.99450e-04 DD step 19681499 load imb.: force 18.6% Step Time Lambda 19681500 393630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07153e+03 1.25724e+04 4.41389e+01 5.71317e+01 -9.07614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56071e+04 -1.54069e+04 -1.26030e+05 3.14012e+04 -9.46290e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 8.17981e+00 1.93378e-04 DD step 19681999 load imb.: force 17.3% Step Time Lambda 19682000 393640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20877e+03 1.22537e+04 3.80897e+01 5.85926e+01 -9.09664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46435e+04 -1.52764e+04 -1.25327e+05 3.14289e+04 -9.38982e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 -3.94951e+00 1.97509e-04 DD step 19682499 load imb.: force 18.0% Step Time Lambda 19682500 393650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23784e+03 1.23663e+04 3.62712e+01 7.94814e+01 -9.17591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52827e+04 -1.53941e+04 -1.26716e+05 3.18027e+04 -9.49133e+04 Temperature Pressure (bar) Constr. rmsd 3.04208e+02 -3.60275e+01 1.96737e-04 DD step 19682999 load imb.: force 22.0% Step Time Lambda 19683000 393660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01961e+03 1.24612e+04 4.29686e+01 4.50599e+01 -9.14933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45905e+04 -1.53119e+04 -1.25827e+05 3.09197e+04 -9.49072e+04 Temperature Pressure (bar) Constr. rmsd 2.95762e+02 -5.45506e+01 1.85446e-04 DD step 19683499 load imb.: force 19.3% Step Time Lambda 19683500 393670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12959e+03 1.22895e+04 3.27019e+01 4.20136e+01 -9.15841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43752e+04 -1.52299e+04 -1.25695e+05 3.11963e+04 -9.44991e+04 Temperature Pressure (bar) Constr. rmsd 2.98408e+02 -2.48286e+01 1.92598e-04 DD step 19683999 load imb.: force 17.7% Step Time Lambda 19684000 393680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03950e+03 1.24631e+04 4.43722e+01 5.27116e+01 -9.16445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48299e+04 -1.52415e+04 -1.26116e+05 3.15542e+04 -9.45621e+04 Temperature Pressure (bar) Constr. rmsd 3.01831e+02 -2.32581e+01 1.93480e-04 DD step 19684499 load imb.: force 18.9% Step Time Lambda 19684500 393690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02895e+03 1.22063e+04 3.47376e+01 5.23263e+01 -9.11985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47260e+04 -1.52830e+04 -1.25885e+05 3.15933e+04 -9.42919e+04 Temperature Pressure (bar) Constr. rmsd 3.02205e+02 -7.92413e+01 1.91479e-04 DD step 19684999 load imb.: force 16.9% Step Time Lambda 19685000 393700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05013e+03 1.23476e+04 3.18333e+01 6.30288e+01 -9.11649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50090e+04 -1.52612e+04 -1.25942e+05 3.13478e+04 -9.45947e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 -2.75955e+01 1.90498e-04 DD step 19685499 load imb.: force 18.8% Step Time Lambda 19685500 393710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19955e+03 1.20871e+04 3.96085e+01 6.65542e+01 -9.06287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45558e+04 -1.51650e+04 -1.24957e+05 3.15139e+04 -9.34429e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 3.63699e+01 1.93474e-04 DD step 19685999 load imb.: force 20.8% Step Time Lambda 19686000 393720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25058e+03 1.22654e+04 3.73480e+01 4.35311e+01 -9.09325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52915e+04 -1.53694e+04 -1.25996e+05 3.15819e+04 -9.44146e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 6.03304e+01 2.10105e-04 DD step 19686499 load imb.: force 19.9% Step Time Lambda 19686500 393730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10383e+03 1.21426e+04 2.80613e+01 7.50113e+01 -9.15467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49143e+04 -1.52669e+04 -1.26378e+05 3.11779e+04 -9.52005e+04 Temperature Pressure (bar) Constr. rmsd 2.98232e+02 -1.45232e+01 2.01287e-04 DD step 19686999 load imb.: force 18.0% Step Time Lambda 19687000 393740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26152e+03 1.22298e+04 6.28870e+01 5.19595e+01 -9.08197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50052e+04 -1.52752e+04 -1.25494e+05 3.09618e+04 -9.45321e+04 Temperature Pressure (bar) Constr. rmsd 2.96165e+02 6.46832e+00 1.98525e-04 DD step 19687499 load imb.: force 17.7% Step Time Lambda 19687500 393750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12415e+03 1.21253e+04 3.61259e+01 6.26116e+01 -9.06984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47267e+04 -1.50853e+04 -1.25162e+05 3.17590e+04 -9.34032e+04 Temperature Pressure (bar) Constr. rmsd 3.03790e+02 3.40780e+01 2.01769e-04 DD step 19687999 load imb.: force 18.0% Step Time Lambda 19688000 393760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95802e+03 1.22454e+04 3.15541e+01 4.93125e+01 -9.11150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43633e+04 -1.51450e+04 -1.25339e+05 3.13562e+04 -9.39828e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 1.09672e+02 1.96400e-04 DD step 19688499 load imb.: force 16.0% Step Time Lambda 19688500 393770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14527e+03 1.22407e+04 2.55848e+01 6.72004e+01 -9.10423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46858e+04 -1.52640e+04 -1.25513e+05 3.13609e+04 -9.41524e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 1.53888e+02 1.93637e-04 DD step 19688999 load imb.: force 18.3% Step Time Lambda 19689000 393780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99195e+03 1.23702e+04 4.16202e+01 5.69427e+01 -9.12646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48336e+04 -1.52680e+04 -1.25905e+05 3.17270e+04 -9.41785e+04 Temperature Pressure (bar) Constr. rmsd 3.03484e+02 -3.05026e+01 1.99365e-04 DD step 19689499 load imb.: force 20.4% Step Time Lambda 19689500 393790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11828e+03 1.23333e+04 5.24407e+01 3.31881e+01 -9.10127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47543e+04 -1.52349e+04 -1.25465e+05 3.16459e+04 -9.38188e+04 Temperature Pressure (bar) Constr. rmsd 3.02709e+02 -9.67783e-01 1.95340e-04 DD step 19689999 load imb.: force 17.2% Step Time Lambda 19690000 393800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20524e+03 1.25747e+04 3.54695e+01 5.41045e+01 -9.12352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54341e+04 -1.53596e+04 -1.26159e+05 3.19854e+04 -9.41741e+04 Temperature Pressure (bar) Constr. rmsd 3.05956e+02 -8.12152e+01 1.99970e-04 DD step 19690499 load imb.: force 20.7% Step Time Lambda 19690500 393810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12898e+03 1.20409e+04 3.54025e+01 6.55099e+01 -9.10247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46534e+04 -1.52543e+04 -1.25662e+05 3.13393e+04 -9.43224e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 -6.34783e+01 1.98339e-04 DD step 19690999 load imb.: force 20.6% Step Time Lambda 19691000 393820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19694e+03 1.23124e+04 2.89558e+01 7.77386e+01 -9.11476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50362e+04 -1.54055e+04 -1.25973e+05 3.12499e+04 -9.47234e+04 Temperature Pressure (bar) Constr. rmsd 2.98920e+02 6.30666e+00 1.94592e-04 DD step 19691499 load imb.: force 18.2% Step Time Lambda 19691500 393830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17761e+03 1.24643e+04 6.33122e+01 5.27238e+01 -9.10612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52850e+04 -1.53577e+04 -1.25946e+05 3.08603e+04 -9.50856e+04 Temperature Pressure (bar) Constr. rmsd 2.95194e+02 3.81169e+01 2.00686e-04 DD step 19691999 load imb.: force 19.9% Step Time Lambda 19692000 393840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98610e+03 1.22428e+04 4.40824e+01 4.97227e+01 -9.10546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45207e+04 -1.50784e+04 -1.25331e+05 3.15940e+04 -9.37369e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 -6.41784e+01 1.86923e-04 DD step 19692499 load imb.: force 20.4% Step Time Lambda 19692500 393850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02991e+03 1.22248e+04 4.17483e+01 5.32715e+01 -9.11831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42967e+04 -1.52418e+04 -1.25372e+05 3.12290e+04 -9.41429e+04 Temperature Pressure (bar) Constr. rmsd 2.98721e+02 -4.89365e+01 1.90887e-04 DD step 19692999 load imb.: force 20.3% Step Time Lambda 19693000 393860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26453e+03 1.21141e+04 3.73692e+01 5.59336e+01 -9.12418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45274e+04 -1.51436e+04 -1.25441e+05 3.11295e+04 -9.43114e+04 Temperature Pressure (bar) Constr. rmsd 2.97768e+02 -5.27919e+01 1.94142e-04 DD step 19693499 load imb.: force 17.8% Step Time Lambda 19693500 393870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14615e+03 1.22711e+04 4.43651e+01 6.37365e+01 -9.14436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50734e+04 -1.53309e+04 -1.26323e+05 3.13220e+04 -9.50006e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 1.21112e+02 2.04656e-04 DD step 19693999 load imb.: force 26.1% Step Time Lambda 19694000 393880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97915e+03 1.21582e+04 3.56592e+01 4.95156e+01 -9.08345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51071e+04 -1.53533e+04 -1.26072e+05 3.15441e+04 -9.45282e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 6.01071e+01 2.06851e-04 DD step 19694499 load imb.: force 17.5% Step Time Lambda 19694500 393890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12378e+03 1.23352e+04 3.12812e+01 5.04575e+01 -9.11439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46726e+04 -1.52556e+04 -1.25531e+05 3.15980e+04 -9.39333e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 -2.73046e+01 2.05787e-04 DD step 19694999 load imb.: force 20.5% Step Time Lambda 19695000 393900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07679e+03 1.22492e+04 4.30103e+01 7.93801e+01 -9.08884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47686e+04 -1.52480e+04 -1.25457e+05 3.15111e+04 -9.39456e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 -5.37051e+01 2.08526e-04 DD step 19695499 load imb.: force 19.1% Step Time Lambda 19695500 393910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13312e+03 1.21696e+04 3.27938e+01 7.57910e+01 -9.12136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41386e+04 -1.52708e+04 -1.25212e+05 3.15450e+04 -9.36666e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 7.34114e+01 2.09741e-04 DD step 19695999 load imb.: force 19.1% Step Time Lambda 19696000 393920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98669e+03 1.22518e+04 2.51494e+01 8.16141e+01 -9.14236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45703e+04 -1.51791e+04 -1.25828e+05 3.11353e+04 -9.46924e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 -4.86219e+01 1.89878e-04 DD step 19696499 load imb.: force 17.8% Step Time Lambda 19696500 393930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22531e+03 1.22048e+04 1.78552e+01 6.76211e+01 -9.15394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42267e+04 -1.52121e+04 -1.25463e+05 3.09454e+04 -9.45173e+04 Temperature Pressure (bar) Constr. rmsd 2.96008e+02 1.40689e+01 1.89696e-04 DD step 19696999 load imb.: force 19.0% Step Time Lambda 19697000 393940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02334e+03 1.21857e+04 3.67201e+01 6.14184e+01 -9.06068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51182e+04 -1.51456e+04 -1.25563e+05 3.11166e+04 -9.44467e+04 Temperature Pressure (bar) Constr. rmsd 2.97646e+02 -6.88338e+01 1.89386e-04 DD step 19697499 load imb.: force 17.6% Step Time Lambda 19697500 393950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95088e+03 1.21871e+04 3.68357e+01 8.56237e+01 -9.09691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47090e+04 -1.50896e+04 -1.25507e+05 3.14091e+04 -9.40981e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 4.48184e+01 2.04133e-04 DD step 19697999 load imb.: force 20.1% Step Time Lambda 19698000 393960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12361e+03 1.24377e+04 3.01023e+01 7.01575e+01 -9.11297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50440e+04 -1.53823e+04 -1.25895e+05 3.16512e+04 -9.42434e+04 Temperature Pressure (bar) Constr. rmsd 3.02759e+02 -2.10914e+00 2.09014e-04 DD step 19698499 load imb.: force 18.6% Step Time Lambda 19698500 393970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18071e+03 1.23167e+04 3.09118e+01 5.76113e+01 -9.12974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49868e+04 -1.52749e+04 -1.25973e+05 3.12430e+04 -9.47301e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 8.72427e+01 1.96292e-04 DD step 19698999 load imb.: force 24.2% Step Time Lambda 19699000 393980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02931e+03 1.20136e+04 4.55216e+01 6.70235e+01 -9.09903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46812e+04 -1.51546e+04 -1.25671e+05 3.10714e+04 -9.45993e+04 Temperature Pressure (bar) Constr. rmsd 2.97213e+02 5.20508e+00 1.87629e-04 DD step 19699499 load imb.: force 21.7% Step Time Lambda 19699500 393990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99350e+03 1.23318e+04 3.85529e+01 7.07484e+01 -9.14594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48649e+04 -1.52946e+04 -1.26184e+05 3.15748e+04 -9.46095e+04 Temperature Pressure (bar) Constr. rmsd 3.02028e+02 -7.48836e+01 1.93250e-04 DD step 19699999 load imb.: force 20.5% Step Time Lambda 19700000 394000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00540e+03 1.23910e+04 2.82478e+01 6.38434e+01 -9.12989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49120e+04 -1.53053e+04 -1.26028e+05 3.10151e+04 -9.50126e+04 Temperature Pressure (bar) Constr. rmsd 2.96674e+02 -1.02996e+01 1.91175e-04 DD step 19700499 load imb.: force 19.4% Step Time Lambda 19700500 394010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24868e+03 1.24221e+04 3.98144e+01 5.65030e+01 -9.12525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51836e+04 -1.54451e+04 -1.26114e+05 3.11642e+04 -9.49500e+04 Temperature Pressure (bar) Constr. rmsd 2.98100e+02 -2.09841e+01 1.85416e-04 DD step 19700999 load imb.: force 19.0% Step Time Lambda 19701000 394020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25063e+03 1.23207e+04 3.52187e+01 5.08426e+01 -9.15210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47775e+04 -1.53561e+04 -1.25997e+05 3.17506e+04 -9.42465e+04 Temperature Pressure (bar) Constr. rmsd 3.03710e+02 1.67960e+01 1.86839e-04 DD step 19701499 load imb.: force 18.9% Step Time Lambda 19701500 394030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10965e+03 1.24439e+04 2.73450e+01 4.49119e+01 -9.07868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52809e+04 -1.54370e+04 -1.25879e+05 3.13559e+04 -9.45229e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 1.25066e+01 1.94077e-04 DD step 19701999 load imb.: force 21.3% Step Time Lambda 19702000 394040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26238e+03 1.20208e+04 3.71165e+01 6.12178e+01 -9.10765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43055e+04 -1.51203e+04 -1.25121e+05 3.19197e+04 -9.32012e+04 Temperature Pressure (bar) Constr. rmsd 3.05327e+02 8.53465e+01 2.07310e-04 DD step 19702499 load imb.: force 18.6% Step Time Lambda 19702500 394050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20502e+03 1.21950e+04 4.44262e+01 5.17521e+01 -9.13160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44108e+04 -1.53167e+04 -1.25547e+05 3.12850e+04 -9.42624e+04 Temperature Pressure (bar) Constr. rmsd 2.99256e+02 -9.05185e+00 1.85647e-04 DD step 19702999 load imb.: force 19.7% Step Time Lambda 19703000 394060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26666e+03 1.22141e+04 2.58882e+01 7.45587e+01 -9.09479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48315e+04 -1.53267e+04 -1.25525e+05 3.15111e+04 -9.40138e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 1.12675e+01 1.89343e-04 DD step 19703499 load imb.: force 19.9% Step Time Lambda 19703500 394070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19029e+03 1.22030e+04 3.31332e+01 4.94798e+01 -9.12109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45620e+04 -1.53334e+04 -1.25630e+05 3.12037e+04 -9.44267e+04 Temperature Pressure (bar) Constr. rmsd 2.98479e+02 -1.66764e+01 1.89754e-04 DD step 19703999 load imb.: force 16.7% Step Time Lambda 19704000 394080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08975e+03 1.23937e+04 2.76898e+01 7.60799e+01 -9.07271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50558e+04 -1.53212e+04 -1.25517e+05 3.12235e+04 -9.42934e+04 Temperature Pressure (bar) Constr. rmsd 2.98668e+02 -2.20258e+01 2.36376e-04 DD step 19704499 load imb.: force 20.9% Step Time Lambda 19704500 394090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07084e+03 1.25131e+04 3.94574e+01 6.19083e+01 -9.08766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59394e+04 -1.53923e+04 -1.26523e+05 3.11452e+04 -9.53779e+04 Temperature Pressure (bar) Constr. rmsd 2.97919e+02 3.30206e+01 2.02161e-04 DD step 19704999 load imb.: force 18.8% Step Time Lambda 19705000 394100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99739e+03 1.20386e+04 3.21629e+01 5.74264e+01 -9.14420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50564e+04 -1.52320e+04 -1.26605e+05 3.12193e+04 -9.53856e+04 Temperature Pressure (bar) Constr. rmsd 2.98628e+02 -1.27176e+01 1.94769e-04 DD step 19705499 load imb.: force 18.9% Step Time Lambda 19705500 394110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02965e+03 1.24533e+04 2.98019e+01 8.53536e+01 -9.19016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52371e+04 -1.52530e+04 -1.26794e+05 3.13379e+04 -9.54557e+04 Temperature Pressure (bar) Constr. rmsd 2.99763e+02 -5.58147e+01 2.01270e-04 DD step 19705999 load imb.: force 18.5% Step Time Lambda 19706000 394120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30157e+03 1.24875e+04 4.44438e+01 7.04231e+01 -9.08401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51719e+04 -1.53172e+04 -1.25425e+05 3.17679e+04 -9.36574e+04 Temperature Pressure (bar) Constr. rmsd 3.03875e+02 2.13867e+01 1.92943e-04 DD step 19706499 load imb.: force 17.4% Step Time Lambda 19706500 394130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17774e+03 1.22681e+04 4.58049e+01 5.68404e+01 -9.12497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48783e+04 -1.52738e+04 -1.25853e+05 3.16420e+04 -9.42113e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 7.22143e+00 2.01277e-04 DD step 19706999 load imb.: force 21.9% Step Time Lambda 19707000 394140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01392e+03 1.24748e+04 4.23532e+01 5.38209e+01 -9.07409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52039e+04 -1.52663e+04 -1.25626e+05 3.12003e+04 -9.44260e+04 Temperature Pressure (bar) Constr. rmsd 2.98446e+02 -4.71284e+01 1.94469e-04 DD step 19707499 load imb.: force 20.8% Step Time Lambda 19707500 394150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98258e+03 1.21668e+04 4.55908e+01 7.69687e+01 -9.10819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43172e+04 -1.51393e+04 -1.25266e+05 3.14955e+04 -9.37710e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 -7.42670e+01 2.08881e-04 DD step 19707999 load imb.: force 22.0% Step Time Lambda 19708000 394160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98103e+03 1.22823e+04 4.59307e+01 5.17803e+01 -9.07253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52256e+04 -1.53166e+04 -1.25906e+05 3.15995e+04 -9.43069e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 5.39928e+01 1.92924e-04 DD step 19708499 load imb.: force 17.5% Step Time Lambda 19708500 394170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09528e+03 1.24397e+04 3.66324e+01 5.63524e+01 -9.15674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47999e+04 -1.52981e+04 -1.26037e+05 3.07016e+04 -9.53359e+04 Temperature Pressure (bar) Constr. rmsd 2.93675e+02 -1.21444e+01 1.88247e-04 DD step 19708999 load imb.: force 18.2% Step Time Lambda 19709000 394180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08971e+03 1.22606e+04 3.37380e+01 4.90504e+01 -9.18525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46294e+04 -1.52572e+04 -1.26306e+05 3.14226e+04 -9.48834e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 -4.75765e+01 2.05741e-04 DD step 19709499 load imb.: force 20.2% Step Time Lambda 19709500 394190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18953e+03 1.21020e+04 3.65727e+01 7.22864e+01 -9.19004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45688e+04 -1.51852e+04 -1.26254e+05 3.19856e+04 -9.42683e+04 Temperature Pressure (bar) Constr. rmsd 3.05958e+02 1.24921e+01 1.94362e-04 DD step 19709999 load imb.: force 16.3% Step Time Lambda 19710000 394200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05713e+03 1.22394e+04 3.45204e+01 6.15441e+01 -9.10921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47301e+04 -1.53215e+04 -1.25751e+05 3.12213e+04 -9.45298e+04 Temperature Pressure (bar) Constr. rmsd 2.98646e+02 -4.51847e+01 1.90752e-04 DD step 19710499 load imb.: force 17.2% Step Time Lambda 19710500 394210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02531e+03 1.23655e+04 4.13883e+01 5.88136e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48226e+04 -1.52937e+04 -1.25704e+05 3.13453e+04 -9.43586e+04 Temperature Pressure (bar) Constr. rmsd 2.99833e+02 -2.62673e+01 1.90974e-04 DD step 19710999 load imb.: force 20.8% Step Time Lambda 19711000 394220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98897e+03 1.23626e+04 2.28196e+01 5.41990e+01 -9.10527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54788e+04 -1.53678e+04 -1.26471e+05 3.12476e+04 -9.52231e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 -5.15735e+01 1.90591e-04 DD step 19711499 load imb.: force 18.8% Step Time Lambda 19711500 394230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17840e+03 1.21449e+04 4.47350e+01 5.89058e+01 -9.15071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49931e+04 -1.53004e+04 -1.26374e+05 3.14501e+04 -9.49236e+04 Temperature Pressure (bar) Constr. rmsd 3.00835e+02 2.61787e+01 1.89907e-04 DD step 19711999 load imb.: force 21.6% Step Time Lambda 19712000 394240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88639e+03 1.24041e+04 3.19574e+01 5.65257e+01 -9.05458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50112e+04 -1.53160e+04 -1.25494e+05 3.17379e+04 -9.37562e+04 Temperature Pressure (bar) Constr. rmsd 3.03589e+02 1.87813e+00 1.96135e-04 DD step 19712499 load imb.: force 19.2% Step Time Lambda 19712500 394250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32615e+03 1.22565e+04 2.58135e+01 6.91579e+01 -9.12851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46437e+04 -1.53228e+04 -1.25574e+05 3.16207e+04 -9.39533e+04 Temperature Pressure (bar) Constr. rmsd 3.02468e+02 3.11346e+01 1.99662e-04 DD step 19712999 load imb.: force 20.4% Step Time Lambda 19713000 394260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09047e+03 1.20509e+04 3.17643e+01 6.00974e+01 -9.11707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43741e+04 -1.50867e+04 -1.25398e+05 3.13818e+04 -9.40164e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 -3.42470e+01 1.90247e-04 DD step 19713499 load imb.: force 20.2% Step Time Lambda 19713500 394270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23229e+03 1.21897e+04 4.56623e+01 6.87108e+01 -9.19142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43247e+04 -1.52987e+04 -1.26001e+05 3.19388e+04 -9.40625e+04 Temperature Pressure (bar) Constr. rmsd 3.05510e+02 -1.11664e+02 1.98713e-04 DD step 19713999 load imb.: force 18.5% Step Time Lambda 19714000 394280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08070e+03 1.22730e+04 6.83240e+01 6.55966e+01 -9.20569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45515e+04 -1.52669e+04 -1.26388e+05 3.22472e+04 -9.41405e+04 Temperature Pressure (bar) Constr. rmsd 3.08460e+02 2.14488e+01 2.07098e-04 DD step 19714499 load imb.: force 22.8% Step Time Lambda 19714500 394290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07757e+03 1.21281e+04 4.84340e+01 6.89757e+01 -9.11467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44920e+04 -1.51892e+04 -1.25505e+05 3.14500e+04 -9.40549e+04 Temperature Pressure (bar) Constr. rmsd 3.00835e+02 1.75333e+01 1.95655e-04 DD step 19714999 load imb.: force 20.5% Step Time Lambda 19715000 394300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05702e+03 1.22520e+04 4.35719e+01 5.69930e+01 -9.06652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56713e+04 -1.53220e+04 -1.26249e+05 3.10448e+04 -9.52042e+04 Temperature Pressure (bar) Constr. rmsd 2.96958e+02 2.45399e+01 1.91121e-04 DD step 19715499 load imb.: force 18.4% Step Time Lambda 19715500 394310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21813e+03 1.22190e+04 2.74741e+01 6.27537e+01 -9.15767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47494e+04 -1.53678e+04 -1.26167e+05 3.12318e+04 -9.49348e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 -5.19633e+01 2.06493e-04 DD step 19715999 load imb.: force 18.2% Step Time Lambda 19716000 394320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10863e+03 1.22433e+04 2.73028e+01 3.84695e+01 -9.15810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45047e+04 -1.51943e+04 -1.25862e+05 3.10855e+04 -9.47768e+04 Temperature Pressure (bar) Constr. rmsd 2.97348e+02 1.28786e+02 1.88692e-04 DD step 19716499 load imb.: force 21.0% Step Time Lambda 19716500 394330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19831e+03 1.21421e+04 3.40034e+01 6.05899e+01 -9.12295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43858e+04 -1.51521e+04 -1.25332e+05 3.10630e+04 -9.42693e+04 Temperature Pressure (bar) Constr. rmsd 2.97133e+02 1.20079e+01 2.02900e-04 DD step 19716999 load imb.: force 18.4% Step Time Lambda 19717000 394340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05433e+03 1.21981e+04 2.36646e+01 4.80865e+01 -9.08387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45106e+04 -1.52543e+04 -1.25279e+05 3.12797e+04 -9.39997e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 1.80817e+01 1.88932e-04 DD step 19717499 load imb.: force 18.0% Step Time Lambda 19717500 394350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11386e+03 1.23232e+04 3.23262e+01 4.68520e+01 -9.09773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54374e+04 -1.53801e+04 -1.26279e+05 3.12945e+04 -9.49842e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 1.35249e+01 1.94904e-04 DD step 19717999 load imb.: force 19.5% Step Time Lambda 19718000 394360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93829e+03 1.20897e+04 3.29902e+01 7.08049e+01 -9.09868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46921e+04 -1.50702e+04 -1.25617e+05 3.14828e+04 -9.41346e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 -2.13959e+01 2.03706e-04 DD step 19718499 load imb.: force 17.0% Step Time Lambda 19718500 394370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22297e+03 1.21612e+04 3.76990e+01 4.93243e+01 -9.08715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53708e+04 -1.52968e+04 -1.26068e+05 3.11609e+04 -9.49071e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 7.96288e+01 2.01656e-04 DD step 19718999 load imb.: force 21.7% Step Time Lambda 19719000 394380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97134e+03 1.22740e+04 2.92345e+01 5.98612e+01 -9.09690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49053e+04 -1.52054e+04 -1.25745e+05 3.14581e+04 -9.42872e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 -6.24316e+01 2.11181e-04 DD step 19719499 load imb.: force 19.9% Step Time Lambda 19719500 394390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06385e+03 1.21339e+04 4.27006e+01 7.11590e+01 -9.10133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46678e+04 -1.51807e+04 -1.25550e+05 3.15162e+04 -9.40340e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 3.56546e+01 1.99995e-04 DD step 19719999 load imb.: force 17.1% Step Time Lambda 19720000 394400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96802e+03 1.22953e+04 2.75541e+01 5.10481e+01 -9.09106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54708e+04 -1.52246e+04 -1.26264e+05 3.12403e+04 -9.50237e+04 Temperature Pressure (bar) Constr. rmsd 2.98829e+02 3.23078e+01 1.95678e-04 DD step 19720499 load imb.: force 17.3% Step Time Lambda 19720500 394410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98119e+03 1.24672e+04 2.78411e+01 6.75168e+01 -9.12216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51293e+04 -1.53735e+04 -1.26181e+05 3.20204e+04 -9.41603e+04 Temperature Pressure (bar) Constr. rmsd 3.06290e+02 3.46961e+00 1.91050e-04 DD step 19720999 load imb.: force 17.3% Step Time Lambda 19721000 394420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87277e+03 1.22715e+04 1.82157e+01 7.79112e+01 -9.13831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46778e+04 -1.52256e+04 -1.26046e+05 3.16623e+04 -9.43837e+04 Temperature Pressure (bar) Constr. rmsd 3.02866e+02 -1.34903e+01 2.00377e-04 DD step 19721499 load imb.: force 20.2% Step Time Lambda 19721500 394430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12574e+03 1.22938e+04 2.83306e+01 5.69156e+01 -9.14809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50401e+04 -1.53741e+04 -1.26390e+05 3.09823e+04 -9.54080e+04 Temperature Pressure (bar) Constr. rmsd 2.96361e+02 -5.79231e+01 1.87406e-04 DD step 19721999 load imb.: force 18.1% Step Time Lambda 19722000 394440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18744e+03 1.21686e+04 3.93887e+01 7.47205e+01 -9.14827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44773e+04 -1.52475e+04 -1.25737e+05 3.15196e+04 -9.42177e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 4.90818e+01 2.01204e-04 DD step 19722499 load imb.: force 18.1% Step Time Lambda 19722500 394450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12778e+03 1.23338e+04 2.89740e+01 8.51767e+01 -9.05678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52026e+04 -1.53326e+04 -1.25527e+05 3.17219e+04 -9.38053e+04 Temperature Pressure (bar) Constr. rmsd 3.03435e+02 9.44081e+01 2.06920e-04 DD step 19722999 load imb.: force 20.1% Step Time Lambda 19723000 394460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16917e+03 1.21363e+04 2.02530e+01 6.10522e+01 -9.09667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51043e+04 -1.52524e+04 -1.25937e+05 3.13591e+04 -9.45775e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 1.51914e+01 1.87403e-04 DD step 19723499 load imb.: force 16.9% Step Time Lambda 19723500 394470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08736e+03 1.23517e+04 4.36162e+01 4.59995e+01 -9.06730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56559e+04 -1.52485e+04 -1.26049e+05 3.14723e+04 -9.45765e+04 Temperature Pressure (bar) Constr. rmsd 3.01048e+02 7.04957e+01 1.92465e-04 DD step 19723999 load imb.: force 20.4% Step Time Lambda 19724000 394480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11485e+03 1.22952e+04 5.32075e+01 5.56917e+01 -9.07941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52622e+04 -1.53593e+04 -1.25897e+05 3.12316e+04 -9.46651e+04 Temperature Pressure (bar) Constr. rmsd 2.98745e+02 8.62283e+01 1.89322e-04 DD step 19724499 load imb.: force 20.0% Step Time Lambda 19724500 394490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15535e+03 1.23154e+04 2.80425e+01 7.36128e+01 -9.14514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45903e+04 -1.52117e+04 -1.25681e+05 3.13741e+04 -9.43068e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 -1.90867e+01 2.06904e-04 DD step 19724999 load imb.: force 18.9% Step Time Lambda 19725000 394500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03245e+03 1.22710e+04 3.25533e+01 4.88028e+01 -9.10029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52362e+04 -1.52904e+04 -1.26145e+05 3.13958e+04 -9.47488e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 4.31174e+01 1.98311e-04 DD step 19725499 load imb.: force 18.2% Step Time Lambda 19725500 394510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09255e+03 1.21365e+04 3.22284e+01 5.83349e+01 -9.20468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38361e+04 -1.51048e+04 -1.25668e+05 3.08559e+04 -9.48121e+04 Temperature Pressure (bar) Constr. rmsd 2.95152e+02 -3.84023e+00 1.95484e-04 DD step 19725999 load imb.: force 24.4% Step Time Lambda 19726000 394520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89815e+03 1.22474e+04 1.95692e+01 5.60175e+01 -9.10828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45004e+04 -1.51936e+04 -1.25556e+05 3.11815e+04 -9.43743e+04 Temperature Pressure (bar) Constr. rmsd 2.98266e+02 1.30649e+01 1.98346e-04 DD step 19726499 load imb.: force 22.9% Step Time Lambda 19726500 394530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03643e+03 1.25005e+04 3.01836e+01 8.14736e+01 -9.11840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53036e+04 -1.53708e+04 -1.26210e+05 3.17156e+04 -9.44942e+04 Temperature Pressure (bar) Constr. rmsd 3.03375e+02 -9.43468e+00 2.22146e-04 DD step 19726999 load imb.: force 18.9% Step Time Lambda 19727000 394540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14356e+03 1.23876e+04 2.68102e+01 7.94500e+01 -9.11375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54910e+04 -1.53964e+04 -1.26388e+05 3.11871e+04 -9.52005e+04 Temperature Pressure (bar) Constr. rmsd 2.98319e+02 4.49166e+01 1.93089e-04 DD step 19727499 load imb.: force 21.3% Step Time Lambda 19727500 394550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04187e+03 1.22709e+04 3.28824e+01 7.84333e+01 -9.12142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51665e+04 -1.53643e+04 -1.26321e+05 3.14825e+04 -9.48384e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 -4.34033e+01 1.97098e-04 DD step 19727999 load imb.: force 17.4% Step Time Lambda 19728000 394560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15395e+03 1.20954e+04 2.43901e+01 6.54276e+01 -9.11595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48752e+04 -1.52157e+04 -1.25911e+05 3.15744e+04 -9.43368e+04 Temperature Pressure (bar) Constr. rmsd 3.02025e+02 -3.34537e+01 1.99851e-04 DD step 19728499 load imb.: force 18.8% Step Time Lambda 19728500 394570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10292e+03 1.21683e+04 3.16512e+01 7.02640e+01 -9.10291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41319e+04 -1.51525e+04 -1.24940e+05 3.16225e+04 -9.33179e+04 Temperature Pressure (bar) Constr. rmsd 3.02485e+02 7.17422e+00 1.95396e-04 DD step 19728999 load imb.: force 20.0% Step Time Lambda 19729000 394580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94302e+03 1.23466e+04 2.91615e+01 7.91244e+01 -9.11487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49033e+04 -1.52131e+04 -1.25867e+05 3.17506e+04 -9.41165e+04 Temperature Pressure (bar) Constr. rmsd 3.03710e+02 2.29924e+01 2.00001e-04 DD step 19729499 load imb.: force 20.5% Step Time Lambda 19729500 394590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02620e+03 1.21607e+04 2.89324e+01 6.53532e+01 -9.11157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43047e+04 -1.50038e+04 -1.25143e+05 3.09866e+04 -9.41563e+04 Temperature Pressure (bar) Constr. rmsd 2.96402e+02 3.92663e+01 1.83023e-04 DD step 19729999 load imb.: force 18.6% Step Time Lambda 19730000 394600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00485e+03 1.21015e+04 2.88332e+01 6.08414e+01 -9.09303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44128e+04 -1.51030e+04 -1.25250e+05 3.15685e+04 -9.36815e+04 Temperature Pressure (bar) Constr. rmsd 3.01968e+02 -1.36547e+02 1.95652e-04 DD step 19730499 load imb.: force 18.3% Step Time Lambda 19730500 394610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94862e+03 1.19644e+04 3.53982e+01 6.95162e+01 -9.18914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44985e+04 -1.51005e+04 -1.26472e+05 3.14550e+04 -9.50175e+04 Temperature Pressure (bar) Constr. rmsd 3.00882e+02 -2.75735e+01 1.90951e-04 DD step 19730999 load imb.: force 18.6% Step Time Lambda 19731000 394620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26659e+03 1.20909e+04 3.37801e+01 4.82687e+01 -9.15844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45387e+04 -1.53764e+04 -1.26060e+05 3.15478e+04 -9.45122e+04 Temperature Pressure (bar) Constr. rmsd 3.01770e+02 4.64997e+01 1.90149e-04 DD step 19731499 load imb.: force 18.4% Step Time Lambda 19731500 394630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89943e+03 1.21265e+04 2.47165e+01 7.70444e+01 -9.09148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50478e+04 -1.51000e+04 -1.25935e+05 3.14932e+04 -9.44417e+04 Temperature Pressure (bar) Constr. rmsd 3.01247e+02 3.35346e+01 2.01021e-04 DD step 19731999 load imb.: force 22.1% Step Time Lambda 19732000 394640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99687e+03 1.21796e+04 4.63401e+01 5.35299e+01 -9.16696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45121e+04 -1.51669e+04 -1.26072e+05 3.15624e+04 -9.45098e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 -1.78358e+01 2.04911e-04 DD step 19732499 load imb.: force 18.2% Step Time Lambda 19732500 394650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07123e+03 1.24274e+04 3.03260e+01 6.91711e+01 -9.08193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53218e+04 -1.54243e+04 -1.25967e+05 3.14920e+04 -9.44753e+04 Temperature Pressure (bar) Constr. rmsd 3.01236e+02 1.83984e+01 2.04444e-04 DD step 19732999 load imb.: force 18.4% Step Time Lambda 19733000 394660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15807e+03 1.22049e+04 2.98882e+01 5.65124e+01 -9.09130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46605e+04 -1.51676e+04 -1.25292e+05 3.12008e+04 -9.40908e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 8.19091e+01 1.81443e-04 DD step 19733499 load imb.: force 18.0% Step Time Lambda 19733500 394670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09481e+03 1.22640e+04 2.58982e+01 6.94845e+01 -9.16765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52210e+04 -1.53036e+04 -1.26747e+05 3.12749e+04 -9.54720e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 -1.25578e+01 2.10229e-04 DD step 19733999 load imb.: force 20.2% Step Time Lambda 19734000 394680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01724e+03 1.21414e+04 2.98294e+01 7.35853e+01 -9.15896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51080e+04 -1.52343e+04 -1.26670e+05 3.15459e+04 -9.51239e+04 Temperature Pressure (bar) Constr. rmsd 3.01752e+02 4.85979e+01 1.93406e-04 DD step 19734499 load imb.: force 19.0% Step Time Lambda 19734500 394690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06619e+03 1.21876e+04 2.56824e+01 4.99829e+01 -9.12244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45478e+04 -1.51363e+04 -1.25579e+05 3.14099e+04 -9.41692e+04 Temperature Pressure (bar) Constr. rmsd 3.00451e+02 -1.21546e+01 1.98946e-04 DD step 19734999 load imb.: force 19.6% Step Time Lambda 19735000 394700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76975e+03 1.21913e+04 2.80560e+01 6.71827e+01 -9.06095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51550e+04 -1.52195e+04 -1.25928e+05 3.13689e+04 -9.45588e+04 Temperature Pressure (bar) Constr. rmsd 3.00059e+02 5.79106e+01 1.87301e-04 DD step 19735499 load imb.: force 24.5% Step Time Lambda 19735500 394710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10390e+03 1.19740e+04 3.33428e+01 7.65016e+01 -9.15158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45123e+04 -1.51313e+04 -1.25972e+05 3.13914e+04 -9.45802e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 3.53583e+01 2.04396e-04 DD step 19735999 load imb.: force 19.5% Step Time Lambda 19736000 394720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09877e+03 1.21092e+04 5.23487e+01 8.01563e+01 -9.15488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42757e+04 -1.52020e+04 -1.25686e+05 3.15557e+04 -9.41304e+04 Temperature Pressure (bar) Constr. rmsd 3.01845e+02 -1.68449e+01 2.03469e-04 DD step 19736499 load imb.: force 18.5% Step Time Lambda 19736500 394730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20607e+03 1.20972e+04 4.78469e+01 7.95704e+01 -9.09640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49590e+04 -1.51667e+04 -1.25659e+05 3.12050e+04 -9.44540e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 -5.22598e+01 2.10397e-04 DD step 19736999 load imb.: force 17.2% Step Time Lambda 19737000 394740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11932e+03 1.23446e+04 3.53058e+01 7.09046e+01 -9.14914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47853e+04 -1.51394e+04 -1.25846e+05 3.12632e+04 -9.45829e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 9.64142e+01 1.90486e-04 DD step 19737499 load imb.: force 20.8% Step Time Lambda 19737500 394750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16538e+03 1.18750e+04 3.12364e+01 6.09671e+01 -9.13417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39061e+04 -1.49947e+04 -1.25110e+05 3.07771e+04 -9.43327e+04 Temperature Pressure (bar) Constr. rmsd 2.94398e+02 7.67329e+01 1.85235e-04 DD step 19737999 load imb.: force 17.6% Step Time Lambda 19738000 394760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87855e+03 1.21318e+04 3.45080e+01 4.18768e+01 -9.04847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47665e+04 -1.53141e+04 -1.25479e+05 3.13908e+04 -9.40878e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 7.32951e+01 2.00304e-04 DD step 19738499 load imb.: force 19.5% Step Time Lambda 19738500 394770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93936e+03 1.21851e+04 3.80999e+01 6.14031e+01 -9.10184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44886e+04 -1.52554e+04 -1.25538e+05 3.13928e+04 -9.41456e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 2.28694e+01 1.99550e-04 DD step 19738999 load imb.: force 21.0% Step Time Lambda 19739000 394780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13232e+03 1.20727e+04 3.66461e+01 6.23455e+01 -9.19913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48870e+04 -1.52905e+04 -1.26865e+05 3.15398e+04 -9.53250e+04 Temperature Pressure (bar) Constr. rmsd 3.01694e+02 8.42614e+01 1.87449e-04 DD step 19739499 load imb.: force 20.3% Step Time Lambda 19739500 394790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06049e+03 1.21499e+04 2.47881e+01 4.83554e+01 -9.15496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42285e+04 -1.52104e+04 -1.25705e+05 3.15655e+04 -9.41394e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 -5.36525e+01 1.95941e-04 DD step 19739999 load imb.: force 22.0% Step Time Lambda 19740000 394800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07001e+03 1.22990e+04 3.40893e+01 4.42218e+01 -9.10532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45456e+04 -1.52864e+04 -1.25438e+05 3.08057e+04 -9.46322e+04 Temperature Pressure (bar) Constr. rmsd 2.94671e+02 -4.30240e+00 1.92911e-04 DD step 19740499 load imb.: force 23.4% Step Time Lambda 19740500 394810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24142e+03 1.21574e+04 2.42573e+01 6.53467e+01 -9.12047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51613e+04 -1.53477e+04 -1.26225e+05 3.11370e+04 -9.50883e+04 Temperature Pressure (bar) Constr. rmsd 2.97840e+02 9.58116e+00 1.92181e-04 DD step 19740999 load imb.: force 20.6% Step Time Lambda 19741000 394820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13510e+03 1.24242e+04 5.16803e+01 6.25776e+01 -9.10613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52791e+04 -1.53272e+04 -1.25994e+05 3.11661e+04 -9.48280e+04 Temperature Pressure (bar) Constr. rmsd 2.98119e+02 1.56699e+01 1.89467e-04 DD step 19741499 load imb.: force 18.8% Step Time Lambda 19741500 394830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12729e+03 1.24059e+04 2.29433e+01 5.35102e+01 -9.11791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48169e+04 -1.55257e+04 -1.25912e+05 3.13322e+04 -9.45798e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 -5.84486e+01 2.01410e-04 DD step 19741999 load imb.: force 18.9% Step Time Lambda 19742000 394840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98069e+03 1.20723e+04 3.05954e+01 5.74733e+01 -9.11356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43989e+04 -1.52403e+04 -1.25634e+05 3.17820e+04 -9.38517e+04 Temperature Pressure (bar) Constr. rmsd 3.04011e+02 -4.99379e+00 2.10887e-04 DD step 19742499 load imb.: force 19.1% Step Time Lambda 19742500 394850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12341e+03 1.23426e+04 5.01659e+01 8.48034e+01 -9.09126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51356e+04 -1.53409e+04 -1.25788e+05 3.15635e+04 -9.42247e+04 Temperature Pressure (bar) Constr. rmsd 3.01921e+02 1.16084e+01 2.01338e-04 DD step 19742999 load imb.: force 23.5% Step Time Lambda 19743000 394860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07179e+03 1.25045e+04 2.75204e+01 5.33365e+01 -9.09321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51017e+04 -1.53947e+04 -1.25771e+05 3.13196e+04 -9.44517e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 -3.69526e+01 1.88489e-04 DD step 19743499 load imb.: force 18.9% Step Time Lambda 19743500 394870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17395e+03 1.22278e+04 4.14834e+01 9.25711e+01 -9.09724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45337e+04 -1.53615e+04 -1.25332e+05 3.12946e+04 -9.40372e+04 Temperature Pressure (bar) Constr. rmsd 2.99348e+02 -8.20674e+01 1.88596e-04 DD step 19743999 load imb.: force 17.9% Step Time Lambda 19744000 394880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07278e+03 1.22994e+04 3.11997e+01 9.57895e+01 -9.12823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54188e+04 -1.53530e+04 -1.26555e+05 3.11363e+04 -9.54187e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 2.45173e+01 1.90861e-04 DD step 19744499 load imb.: force 21.5% Step Time Lambda 19744500 394890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28500e+03 1.18156e+04 3.82672e+01 5.55465e+01 -9.11477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38340e+04 -1.51750e+04 -1.24962e+05 3.08631e+04 -9.40992e+04 Temperature Pressure (bar) Constr. rmsd 2.95221e+02 -4.05315e+01 1.83950e-04 DD step 19744999 load imb.: force 16.5% Step Time Lambda 19745000 394900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99148e+03 1.23103e+04 3.03573e+01 6.11073e+01 -9.07760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53171e+04 -1.53285e+04 -1.26028e+05 3.12397e+04 -9.47887e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 7.86548e+01 1.92214e-04 DD step 19745499 load imb.: force 15.8% Step Time Lambda 19745500 394910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09985e+03 1.21917e+04 4.19971e+01 7.14870e+01 -9.05756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48725e+04 -1.51521e+04 -1.25195e+05 3.10118e+04 -9.41834e+04 Temperature Pressure (bar) Constr. rmsd 2.96643e+02 2.06443e+01 1.91026e-04 DD step 19745999 load imb.: force 20.5% Step Time Lambda 19746000 394920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19045e+03 1.24486e+04 4.57826e+01 5.95518e+01 -9.14708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53335e+04 -1.54871e+04 -1.26547e+05 3.15045e+04 -9.50426e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 5.12052e+01 1.90119e-04 DD step 19746499 load imb.: force 19.6% Step Time Lambda 19746500 394930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11694e+03 1.21015e+04 4.24843e+01 5.60678e+01 -9.07221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45525e+04 -1.53108e+04 -1.25268e+05 3.12399e+04 -9.40285e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 1.12821e+01 2.00589e-04 DD step 19746999 load imb.: force 19.3% Step Time Lambda 19747000 394940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94761e+03 1.23473e+04 3.90332e+01 8.56128e+01 -9.09195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53200e+04 -1.53304e+04 -1.26150e+05 3.09600e+04 -9.51904e+04 Temperature Pressure (bar) Constr. rmsd 2.96147e+02 2.26014e+01 1.84766e-04 DD step 19747499 load imb.: force 17.4% Step Time Lambda 19747500 394950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95108e+03 1.22701e+04 3.63699e+01 5.59700e+01 -9.10474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47036e+04 -1.52292e+04 -1.25667e+05 3.11665e+04 -9.45001e+04 Temperature Pressure (bar) Constr. rmsd 2.98123e+02 4.84008e+01 2.03721e-04 DD step 19747999 load imb.: force 18.8% Step Time Lambda 19748000 394960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19594e+03 1.21279e+04 3.88916e+01 5.40467e+01 -9.05145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47759e+04 -1.51820e+04 -1.25056e+05 3.11388e+04 -9.39167e+04 Temperature Pressure (bar) Constr. rmsd 2.97858e+02 4.77831e+01 1.90227e-04 DD step 19748499 load imb.: force 18.2% Step Time Lambda 19748500 394970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15188e+03 1.21592e+04 4.30166e+01 5.42315e+01 -9.15587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52166e+04 -1.53924e+04 -1.26759e+05 3.12507e+04 -9.55087e+04 Temperature Pressure (bar) Constr. rmsd 2.98929e+02 4.93884e+00 1.96611e-04 DD step 19748999 load imb.: force 18.8% Step Time Lambda 19749000 394980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21669e+03 1.21690e+04 3.87601e+01 7.37095e+01 -9.13970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44854e+04 -1.53502e+04 -1.25734e+05 3.12868e+04 -9.44476e+04 Temperature Pressure (bar) Constr. rmsd 2.99273e+02 -2.89388e+01 1.89582e-04 DD step 19749499 load imb.: force 18.9% Step Time Lambda 19749500 394990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04198e+03 1.20803e+04 4.32222e+01 5.33940e+01 -9.11647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46629e+04 -1.52120e+04 -1.25821e+05 3.15809e+04 -9.42398e+04 Temperature Pressure (bar) Constr. rmsd 3.02086e+02 -6.36257e+01 1.89383e-04 DD step 19749999 load imb.: force 19.8% Step Time Lambda 19750000 395000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23152e+03 1.21808e+04 4.26467e+01 7.00494e+01 -9.08422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52871e+04 -1.54737e+04 -1.26078e+05 3.13148e+04 -9.47632e+04 Temperature Pressure (bar) Constr. rmsd 2.99541e+02 7.43894e+01 1.88095e-04 DD step 19750499 load imb.: force 16.8% Step Time Lambda 19750500 395010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16428e+03 1.22584e+04 2.48478e+01 5.38909e+01 -9.09595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53627e+04 -1.52888e+04 -1.26110e+05 3.13562e+04 -9.47534e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 -4.38896e+00 2.01252e-04 DD step 19750999 load imb.: force 19.0% Step Time Lambda 19751000 395020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95933e+03 1.23733e+04 3.77438e+01 7.01377e+01 -9.14308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46999e+04 -1.51937e+04 -1.25884e+05 3.14699e+04 -9.44140e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 -6.57046e+01 1.86229e-04 DD step 19751499 load imb.: force 19.2% Step Time Lambda 19751500 395030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95464e+03 1.23027e+04 4.45406e+01 5.31191e+01 -9.12359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51229e+04 -1.51661e+04 -1.26170e+05 3.17623e+04 -9.44077e+04 Temperature Pressure (bar) Constr. rmsd 3.03822e+02 -4.57139e+01 2.06568e-04 DD step 19751999 load imb.: force 20.0% Step Time Lambda 19752000 395040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04641e+03 1.24255e+04 4.95992e+01 5.27783e+01 -9.15889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50003e+04 -1.52536e+04 -1.26268e+05 3.14990e+04 -9.47694e+04 Temperature Pressure (bar) Constr. rmsd 3.01304e+02 -1.42865e+01 1.99189e-04 DD step 19752499 load imb.: force 19.6% Step Time Lambda 19752500 395050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03355e+03 1.22354e+04 4.47648e+01 5.37893e+01 -9.15839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46285e+04 -1.52295e+04 -1.26074e+05 3.13815e+04 -9.46929e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 -1.20204e+02 1.87271e-04 DD step 19752999 load imb.: force 16.8% Step Time Lambda 19753000 395060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17042e+03 1.20969e+04 3.30755e+01 6.38820e+01 -9.14067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43629e+04 -1.51678e+04 -1.25573e+05 3.15126e+04 -9.40605e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 -4.21801e+01 1.99285e-04 DD step 19753499 load imb.: force 18.8% Step Time Lambda 19753500 395070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99502e+03 1.23243e+04 2.56875e+01 8.65771e+01 -9.06863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50173e+04 -1.52725e+04 -1.25544e+05 3.15846e+04 -9.39598e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 6.19746e+01 1.92491e-04 DD step 19753999 load imb.: force 18.4% Step Time Lambda 19754000 395080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08139e+03 1.22156e+04 4.29307e+01 7.05823e+01 -9.08864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45728e+04 -1.52327e+04 -1.25281e+05 3.21299e+04 -9.31514e+04 Temperature Pressure (bar) Constr. rmsd 3.07338e+02 3.31559e+01 1.90893e-04 DD step 19754499 load imb.: force 18.5% Step Time Lambda 19754500 395090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20883e+03 1.22077e+04 3.91601e+01 7.90810e+01 -9.17932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44653e+04 -1.53543e+04 -1.26078e+05 3.16177e+04 -9.44604e+04 Temperature Pressure (bar) Constr. rmsd 3.02438e+02 -9.55324e+01 2.05619e-04 DD step 19754999 load imb.: force 17.3% Step Time Lambda 19755000 395100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28920e+03 1.21929e+04 3.75497e+01 5.29280e+01 -9.10667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46611e+04 -1.52986e+04 -1.25454e+05 3.21466e+04 -9.33072e+04 Temperature Pressure (bar) Constr. rmsd 3.07498e+02 7.06837e+01 1.92232e-04 DD step 19755499 load imb.: force 17.9% Step Time Lambda 19755500 395110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20767e+03 1.21707e+04 3.29213e+01 7.20476e+01 -9.12928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43656e+04 -1.49859e+04 -1.25161e+05 3.11770e+04 -9.39840e+04 Temperature Pressure (bar) Constr. rmsd 2.98224e+02 -3.59067e+01 1.91535e-04 DD step 19755999 load imb.: force 19.2% Step Time Lambda 19756000 395120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08647e+03 1.25545e+04 4.47288e+01 6.74015e+01 -9.08448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51681e+04 -1.53665e+04 -1.25626e+05 3.14248e+04 -9.42015e+04 Temperature Pressure (bar) Constr. rmsd 3.00593e+02 -2.89366e+01 1.98563e-04 DD step 19756499 load imb.: force 18.8% Step Time Lambda 19756500 395130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20620e+03 1.23368e+04 4.07400e+01 6.51953e+01 -9.17866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46304e+04 -1.52953e+04 -1.26063e+05 3.11989e+04 -9.48645e+04 Temperature Pressure (bar) Constr. rmsd 2.98433e+02 1.83946e+01 2.01136e-04 DD step 19756999 load imb.: force 21.4% Step Time Lambda 19757000 395140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13317e+03 1.22534e+04 4.34045e+01 7.44360e+01 -9.17796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48509e+04 -1.52321e+04 -1.26358e+05 3.08530e+04 -9.55051e+04 Temperature Pressure (bar) Constr. rmsd 2.95124e+02 -4.01841e+01 1.90179e-04 DD step 19757499 load imb.: force 17.4% Step Time Lambda 19757500 395150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91385e+03 1.22811e+04 4.70879e+01 5.31702e+01 -9.15227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49107e+04 -1.52281e+04 -1.26366e+05 3.14750e+04 -9.48914e+04 Temperature Pressure (bar) Constr. rmsd 3.01074e+02 -1.40163e+01 1.94399e-04 DD step 19757999 load imb.: force 18.8% Step Time Lambda 19758000 395160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32494e+03 1.23783e+04 4.84173e+01 5.79023e+01 -9.16658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45761e+04 -1.52630e+04 -1.25695e+05 3.15754e+04 -9.41200e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 3.74056e+01 2.04926e-04 DD step 19758499 load imb.: force 24.6% Step Time Lambda 19758500 395170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15635e+03 1.22233e+04 4.87823e+01 5.55303e+01 -9.13775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45820e+04 -1.51376e+04 -1.25613e+05 3.15151e+04 -9.40980e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 1.08076e+02 2.06245e-04 DD step 19758999 load imb.: force 17.5% Step Time Lambda 19759000 395180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14423e+03 1.21296e+04 4.45516e+01 7.22765e+01 -9.12486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51684e+04 -1.52240e+04 -1.26250e+05 3.15385e+04 -9.47119e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 2.49927e+01 1.88967e-04 DD step 19759499 load imb.: force 18.1% Step Time Lambda 19759500 395190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10060e+03 1.20239e+04 4.20923e+01 7.50941e+01 -9.14310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45764e+04 -1.50004e+04 -1.25766e+05 3.12782e+04 -9.44878e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 -3.93754e+01 1.91964e-04 DD step 19759999 load imb.: force 18.0% Step Time Lambda 19760000 395200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11983e+03 1.21078e+04 3.68305e+01 6.40201e+01 -9.14656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47992e+04 -1.52082e+04 -1.26145e+05 3.15024e+04 -9.46422e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 -1.12599e+00 2.02782e-04 DD step 19760499 load imb.: force 20.5% Step Time Lambda 19760500 395210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94676e+03 1.24877e+04 3.47548e+01 6.18465e+01 -9.10221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51299e+04 -1.53898e+04 -1.26011e+05 3.14067e+04 -9.46041e+04 Temperature Pressure (bar) Constr. rmsd 3.00420e+02 4.68036e+01 2.01068e-04 DD step 19760999 load imb.: force 17.8% Step Time Lambda 19761000 395220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01936e+03 1.19358e+04 3.04094e+01 5.84871e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47935e+04 -1.50865e+04 -1.26070e+05 3.15978e+04 -9.44720e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 6.96647e+01 1.93973e-04 DD step 19761499 load imb.: force 18.1% Step Time Lambda 19761500 395230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11091e+03 1.22095e+04 4.34219e+01 6.15474e+01 -9.11836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42695e+04 -1.51833e+04 -1.25211e+05 3.11895e+04 -9.40215e+04 Temperature Pressure (bar) Constr. rmsd 2.98343e+02 -5.97777e+01 1.99262e-04 DD step 19761999 load imb.: force 18.4% Step Time Lambda 19762000 395240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87740e+03 1.23186e+04 2.33402e+01 6.92302e+01 -9.10161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53802e+04 -1.51788e+04 -1.26287e+05 3.13921e+04 -9.48944e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 7.71761e+01 2.06041e-04 DD step 19762499 load imb.: force 18.7% Step Time Lambda 19762500 395250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11292e+03 1.20065e+04 3.64536e+01 6.39839e+01 -9.11319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42850e+04 -1.51312e+04 -1.25328e+05 3.19720e+04 -9.33563e+04 Temperature Pressure (bar) Constr. rmsd 3.05828e+02 1.25492e+02 2.10260e-04 DD step 19762999 load imb.: force 17.9% Step Time Lambda 19763000 395260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04462e+03 1.23238e+04 3.34346e+01 6.51658e+01 -9.15845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50773e+04 -1.52618e+04 -1.26457e+05 3.12316e+04 -9.52250e+04 Temperature Pressure (bar) Constr. rmsd 2.98745e+02 2.70696e+01 1.86452e-04 DD step 19763499 load imb.: force 19.2% Step Time Lambda 19763500 395270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04014e+03 1.24051e+04 4.14165e+01 7.76787e+01 -9.10570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47622e+04 -1.52508e+04 -1.25506e+05 3.13177e+04 -9.41880e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 2.42089e+01 2.05424e-04 DD step 19763999 load imb.: force 19.2% Step Time Lambda 19764000 395280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08958e+03 1.22534e+04 2.64874e+01 6.68988e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49281e+04 -1.53377e+04 -1.25916e+05 3.11707e+04 -9.47449e+04 Temperature Pressure (bar) Constr. rmsd 2.98163e+02 6.08278e+01 1.95303e-04 DD step 19764499 load imb.: force 18.1% Step Time Lambda 19764500 395290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07504e+03 1.21482e+04 2.96264e+01 8.47905e+01 -9.14267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41248e+04 -1.52742e+04 -1.25488e+05 3.20109e+04 -9.34772e+04 Temperature Pressure (bar) Constr. rmsd 3.06200e+02 7.18491e+01 1.98807e-04 DD step 19764999 load imb.: force 18.4% Step Time Lambda 19765000 395300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15020e+03 1.20916e+04 3.70982e+01 6.95597e+01 -9.18744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53561e+04 -1.52088e+04 -1.27091e+05 3.12961e+04 -9.57947e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 3.06809e+01 1.96948e-04 DD step 19765499 load imb.: force 19.0% Step Time Lambda 19765500 395310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19125e+03 1.27896e+04 3.33165e+01 6.39991e+01 -9.15466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60984e+04 -1.56237e+04 -1.27191e+05 3.12605e+04 -9.59300e+04 Temperature Pressure (bar) Constr. rmsd 2.99022e+02 6.63346e+01 1.99513e-04 DD step 19765999 load imb.: force 17.9% Step Time Lambda 19766000 395320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20258e+03 1.21864e+04 4.20000e+01 6.61922e+01 -9.16429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49178e+04 -1.52381e+04 -1.26302e+05 3.11975e+04 -9.51042e+04 Temperature Pressure (bar) Constr. rmsd 2.98420e+02 -3.91744e+01 1.97905e-04 DD step 19766499 load imb.: force 19.6% Step Time Lambda 19766500 395330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31612e+03 1.21064e+04 3.34838e+01 7.55467e+01 -9.14162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45089e+04 -1.51637e+04 -1.25557e+05 3.14264e+04 -9.41309e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 4.07991e+01 1.97553e-04 DD step 19766999 load imb.: force 17.6% Step Time Lambda 19767000 395340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05452e+03 1.19893e+04 3.27712e+01 5.70085e+01 -9.09527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49778e+04 -1.52038e+04 -1.26001e+05 3.16347e+04 -9.43660e+04 Temperature Pressure (bar) Constr. rmsd 3.02602e+02 -1.53751e+01 1.92615e-04 DD step 19767499 load imb.: force 17.1% Step Time Lambda 19767500 395350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97799e+03 1.20279e+04 3.35069e+01 6.92747e+01 -9.18611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44314e+04 -1.50983e+04 -1.26282e+05 3.10978e+04 -9.51844e+04 Temperature Pressure (bar) Constr. rmsd 2.97466e+02 8.11664e+01 1.96766e-04 DD step 19767999 load imb.: force 20.8% Step Time Lambda 19768000 395360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94852e+03 1.21933e+04 2.90766e+01 6.05134e+01 -9.10691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47974e+04 -1.52934e+04 -1.25928e+05 3.12353e+04 -9.46931e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 3.33206e+01 1.86976e-04 DD step 19768499 load imb.: force 19.1% Step Time Lambda 19768500 395370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11939e+03 1.23378e+04 3.36642e+01 5.35957e+01 -9.07585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52998e+04 -1.53093e+04 -1.25823e+05 3.12283e+04 -9.45948e+04 Temperature Pressure (bar) Constr. rmsd 2.98714e+02 8.26027e+00 1.96351e-04 DD step 19768999 load imb.: force 19.0% Step Time Lambda 19769000 395380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18427e+03 1.22196e+04 4.01048e+01 5.61810e+01 -9.14695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46250e+04 -1.52291e+04 -1.25823e+05 3.11552e+04 -9.46682e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 1.73070e+01 1.89000e-04 DD step 19769499 load imb.: force 18.1% Step Time Lambda 19769500 395390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17248e+03 1.21817e+04 4.01647e+01 9.67584e+01 -9.04613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52845e+04 -1.53624e+04 -1.25617e+05 3.11672e+04 -9.44499e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 5.33241e+01 1.90822e-04 DD step 19769999 load imb.: force 21.5% Step Time Lambda 19770000 395400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04267e+03 1.22013e+04 3.30632e+01 6.69131e+01 -9.07901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49901e+04 -1.52747e+04 -1.25711e+05 3.13199e+04 -9.43911e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 7.43612e+01 1.94508e-04 DD step 19770499 load imb.: force 17.2% Step Time Lambda 19770500 395410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19296e+03 1.21456e+04 2.70204e+01 6.51786e+01 -9.12206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42063e+04 -1.50210e+04 -1.25017e+05 3.14224e+04 -9.35948e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -9.35868e+00 1.97458e-04 DD step 19770999 load imb.: force 17.8% Step Time Lambda 19771000 395420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04033e+03 1.23593e+04 4.39968e+01 5.57846e+01 -9.13186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51651e+04 -1.52670e+04 -1.26251e+05 3.14793e+04 -9.47720e+04 Temperature Pressure (bar) Constr. rmsd 3.01115e+02 1.09274e+01 2.02207e-04 DD step 19771499 load imb.: force 20.0% Step Time Lambda 19771500 395430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99374e+03 1.21720e+04 3.15399e+01 8.00362e+01 -9.14222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47663e+04 -1.52833e+04 -1.26195e+05 3.14530e+04 -9.47416e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 4.39207e+01 1.96883e-04 DD step 19771999 load imb.: force 20.1% Step Time Lambda 19772000 395440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05847e+03 1.22361e+04 5.57628e+01 8.73529e+01 -9.05132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47044e+04 -1.52856e+04 -1.25066e+05 3.15408e+04 -9.35248e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 -4.46553e+01 1.95446e-04 DD step 19772499 load imb.: force 19.1% Step Time Lambda 19772500 395450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08955e+03 1.20275e+04 3.89158e+01 7.08950e+01 -9.15787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43263e+04 -1.51625e+04 -1.25841e+05 3.11235e+04 -9.47171e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 -2.50924e+01 1.94176e-04 DD step 19772999 load imb.: force 21.1% Step Time Lambda 19773000 395460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05801e+03 1.21249e+04 3.40043e+01 5.30572e+01 -9.17871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47028e+04 -1.52544e+04 -1.26474e+05 3.09444e+04 -9.55299e+04 Temperature Pressure (bar) Constr. rmsd 2.95998e+02 3.42476e+00 1.89935e-04 DD step 19773499 load imb.: force 18.0% Step Time Lambda 19773500 395470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08794e+03 1.23660e+04 6.10123e+01 5.47855e+01 -9.08392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50754e+04 -1.51997e+04 -1.25544e+05 3.16019e+04 -9.39425e+04 Temperature Pressure (bar) Constr. rmsd 3.02287e+02 -1.93141e+01 2.05222e-04 DD step 19773999 load imb.: force 19.4% Step Time Lambda 19774000 395480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14887e+03 1.20319e+04 3.03729e+01 5.40306e+01 -9.15186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46141e+04 -1.52865e+04 -1.26154e+05 3.07889e+04 -9.53651e+04 Temperature Pressure (bar) Constr. rmsd 2.94511e+02 4.89613e+00 1.95123e-04 DD step 19774499 load imb.: force 20.0% Step Time Lambda 19774500 395490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26160e+03 1.21689e+04 2.94191e+01 4.93570e+01 -9.15468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42763e+04 -1.54289e+04 -1.25743e+05 3.15029e+04 -9.42398e+04 Temperature Pressure (bar) Constr. rmsd 3.01340e+02 -7.51605e+01 1.94624e-04 DD step 19774999 load imb.: force 17.9% Step Time Lambda 19775000 395500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42720e+03 1.21059e+04 3.09294e+01 6.75090e+01 -9.18159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50544e+04 -1.52870e+04 -1.26526e+05 3.12305e+04 -9.52954e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 8.01359e+01 2.05113e-04 DD step 19775499 load imb.: force 19.2% Step Time Lambda 19775500 395510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87635e+03 1.22864e+04 2.89715e+01 5.86691e+01 -9.13655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46643e+04 -1.52870e+04 -1.26066e+05 3.11331e+04 -9.49332e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 -1.69243e+00 1.83883e-04 DD step 19775999 load imb.: force 21.5% Step Time Lambda 19776000 395520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00981e+03 1.24354e+04 3.29874e+01 8.69132e+01 -9.13399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48738e+04 -1.52670e+04 -1.25915e+05 3.13816e+04 -9.45338e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 -5.52266e+00 1.98883e-04 DD step 19776499 load imb.: force 20.3% Step Time Lambda 19776500 395530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08389e+03 1.21710e+04 4.08989e+01 4.66313e+01 -9.06991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49162e+04 -1.50850e+04 -1.25358e+05 3.11347e+04 -9.42234e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 5.04303e+01 1.90772e-04 DD step 19776999 load imb.: force 19.6% Step Time Lambda 19777000 395540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93659e+03 1.22774e+04 3.28892e+01 8.05039e+01 -9.08960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42048e+04 -1.51620e+04 -1.24935e+05 3.11828e+04 -9.37527e+04 Temperature Pressure (bar) Constr. rmsd 2.98278e+02 4.65330e+00 1.97756e-04 DD step 19777499 load imb.: force 23.3% Step Time Lambda 19777500 395550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06194e+03 1.24456e+04 3.32238e+01 5.04118e+01 -9.15814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49831e+04 -1.52361e+04 -1.26209e+05 3.09924e+04 -9.52170e+04 Temperature Pressure (bar) Constr. rmsd 2.96457e+02 -5.80685e+01 1.91737e-04 DD step 19777999 load imb.: force 21.7% Step Time Lambda 19778000 395560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01275e+03 1.24158e+04 1.39096e+01 5.96017e+01 -9.08711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53317e+04 -1.53719e+04 -1.26073e+05 3.14829e+04 -9.45897e+04 Temperature Pressure (bar) Constr. rmsd 3.01150e+02 -3.18301e+01 1.97110e-04 DD step 19778499 load imb.: force 18.2% Step Time Lambda 19778500 395570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03715e+03 1.22711e+04 2.72973e+01 6.70991e+01 -9.10650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49902e+04 -1.52120e+04 -1.25865e+05 3.15780e+04 -9.42865e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 6.84973e+01 1.91937e-04 DD step 19778999 load imb.: force 20.1% Step Time Lambda 19779000 395580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22302e+03 1.21586e+04 2.85262e+01 7.00246e+01 -9.14403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43971e+04 -1.52375e+04 -1.25595e+05 3.10840e+04 -9.45107e+04 Temperature Pressure (bar) Constr. rmsd 2.97334e+02 -8.99453e+01 2.08064e-04 DD step 19779499 load imb.: force 19.9% Step Time Lambda 19779500 395590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92032e+03 1.22904e+04 2.29088e+01 6.57916e+01 -9.11744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50067e+04 -1.52431e+04 -1.26125e+05 3.10545e+04 -9.50703e+04 Temperature Pressure (bar) Constr. rmsd 2.97051e+02 -1.82269e+01 1.87499e-04 DD step 19779999 load imb.: force 16.7% Step Time Lambda 19780000 395600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96715e+03 1.21440e+04 1.62259e+01 5.53930e+01 -9.12139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44744e+04 -1.51567e+04 -1.25662e+05 3.15928e+04 -9.40696e+04 Temperature Pressure (bar) Constr. rmsd 3.02200e+02 -5.06544e+01 1.85884e-04 DD step 19780499 load imb.: force 20.9% Step Time Lambda 19780500 395610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26449e+03 1.19755e+04 2.27662e+01 4.46723e+01 -9.10996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50508e+04 -1.53050e+04 -1.26148e+05 3.12835e+04 -9.48646e+04 Temperature Pressure (bar) Constr. rmsd 2.99242e+02 4.53041e+01 2.03249e-04 DD step 19780999 load imb.: force 23.6% Step Time Lambda 19781000 395620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15973e+03 1.23097e+04 4.00341e+01 5.94592e+01 -9.05316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54799e+04 -1.53493e+04 -1.25792e+05 3.12246e+04 -9.45672e+04 Temperature Pressure (bar) Constr. rmsd 2.98679e+02 -8.88127e+00 1.90673e-04 DD step 19781499 load imb.: force 21.7% Step Time Lambda 19781500 395630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04133e+03 1.21651e+04 4.74716e+01 4.17196e+01 -9.17925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48212e+04 -1.53639e+04 -1.26682e+05 3.14626e+04 -9.52193e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 -5.32646e+01 1.89339e-04 DD step 19781999 load imb.: force 18.6% Step Time Lambda 19782000 395640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99992e+03 1.21402e+04 5.39886e+01 6.11937e+01 -9.14789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47451e+04 -1.52763e+04 -1.26245e+05 3.14119e+04 -9.48331e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 -9.05323e+01 1.98617e-04 DD step 19782499 load imb.: force 21.3% Step Time Lambda 19782500 395650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99983e+03 1.24609e+04 2.10037e+01 3.28347e+01 -9.08988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48388e+04 -1.53468e+04 -1.25570e+05 3.10638e+04 -9.45061e+04 Temperature Pressure (bar) Constr. rmsd 2.97141e+02 -5.23725e+01 1.99711e-04 DD step 19782999 load imb.: force 18.0% Step Time Lambda 19783000 395660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79936e+03 1.23738e+04 2.96346e+01 5.18777e+01 -9.10005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51570e+04 -1.52361e+04 -1.26139e+05 3.09472e+04 -9.51919e+04 Temperature Pressure (bar) Constr. rmsd 2.96025e+02 8.83601e+00 1.99054e-04 DD step 19783499 load imb.: force 21.7% Step Time Lambda 19783500 395670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09084e+03 1.22050e+04 3.28632e+01 7.21881e+01 -9.11671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47345e+04 -1.53663e+04 -1.25867e+05 3.14563e+04 -9.44106e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 5.14987e+00 1.93720e-04 DD step 19783999 load imb.: force 17.0% Step Time Lambda 19784000 395680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92831e+03 1.20604e+04 3.06316e+01 4.62970e+01 -9.14432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42756e+04 -1.52065e+04 -1.25860e+05 3.18376e+04 -9.40221e+04 Temperature Pressure (bar) Constr. rmsd 3.04542e+02 -3.71742e+01 2.05192e-04 DD step 19784499 load imb.: force 19.5% Step Time Lambda 19784500 395690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99880e+03 1.24954e+04 3.37692e+01 6.17216e+01 -9.16217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55982e+04 -1.52983e+04 -1.26929e+05 3.09366e+04 -9.59920e+04 Temperature Pressure (bar) Constr. rmsd 2.95924e+02 -4.92648e+01 2.07638e-04 DD step 19784999 load imb.: force 18.5% Step Time Lambda 19785000 395700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91667e+03 1.23711e+04 4.31195e+01 5.60378e+01 -9.16130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44285e+04 -1.51796e+04 -1.25834e+05 3.14225e+04 -9.44117e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -2.44607e+01 1.98515e-04 DD step 19785499 load imb.: force 20.6% Step Time Lambda 19785500 395710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00762e+03 1.22253e+04 2.78324e+01 4.93990e+01 -9.16842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45519e+04 -1.52118e+04 -1.26138e+05 3.15202e+04 -9.46176e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 -6.44123e+01 2.02529e-04 DD step 19785999 load imb.: force 17.5% Step Time Lambda 19786000 395720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91241e+03 1.21799e+04 2.73762e+01 5.15293e+01 -9.12693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44258e+04 -1.50991e+04 -1.25623e+05 3.14530e+04 -9.41700e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 -2.49433e+01 1.94259e-04 DD step 19786499 load imb.: force 19.9% Step Time Lambda 19786500 395730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98175e+03 1.21343e+04 2.43514e+01 7.41100e+01 -9.11991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44569e+04 -1.51387e+04 -1.25580e+05 3.13552e+04 -9.42250e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 3.57143e+01 2.07620e-04 DD step 19786999 load imb.: force 18.5% Step Time Lambda 19787000 395740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20284e+03 1.22883e+04 1.72548e+01 6.81860e+01 -9.13558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47769e+04 -1.53425e+04 -1.25898e+05 3.18054e+04 -9.40931e+04 Temperature Pressure (bar) Constr. rmsd 3.04234e+02 -7.42393e+01 2.06060e-04 DD step 19787499 load imb.: force 17.5% Step Time Lambda 19787500 395750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97672e+03 1.21231e+04 3.21814e+01 8.13926e+01 -9.07361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51708e+04 -1.52678e+04 -1.25961e+05 3.14347e+04 -9.45266e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 1.49866e+02 2.04483e-04 DD step 19787999 load imb.: force 18.7% Step Time Lambda 19788000 395760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96310e+03 1.23585e+04 2.90425e+01 6.14373e+01 -9.13986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42318e+04 -1.52093e+04 -1.25428e+05 3.09374e+04 -9.44901e+04 Temperature Pressure (bar) Constr. rmsd 2.95932e+02 -7.22153e-01 1.94548e-04 DD step 19788499 load imb.: force 18.5% Step Time Lambda 19788500 395770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99069e+03 1.21231e+04 2.20352e+01 4.84533e+01 -9.12767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44994e+04 -1.51989e+04 -1.25791e+05 3.10708e+04 -9.47198e+04 Temperature Pressure (bar) Constr. rmsd 2.97207e+02 2.35761e+01 1.92912e-04 DD step 19788999 load imb.: force 18.3% Step Time Lambda 19789000 395780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86382e+03 1.21918e+04 3.35398e+01 6.84794e+01 -9.08161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50706e+04 -1.52120e+04 -1.25941e+05 3.15633e+04 -9.43779e+04 Temperature Pressure (bar) Constr. rmsd 3.01918e+02 1.05368e+02 1.95999e-04 DD step 19789499 load imb.: force 16.4% Step Time Lambda 19789500 395790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15372e+03 1.21712e+04 3.63082e+01 6.37428e+01 -9.15612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47297e+04 -1.52150e+04 -1.26081e+05 3.12281e+04 -9.48528e+04 Temperature Pressure (bar) Constr. rmsd 2.98712e+02 2.82000e+00 2.02039e-04 DD step 19789999 load imb.: force 21.3% Step Time Lambda 19790000 395800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13622e+03 1.22564e+04 3.52521e+01 6.70946e+01 -9.11189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42173e+04 -1.53301e+04 -1.25171e+05 3.19914e+04 -9.31800e+04 Temperature Pressure (bar) Constr. rmsd 3.06014e+02 4.08841e+01 1.91685e-04 DD step 19790499 load imb.: force 18.1% Step Time Lambda 19790500 395810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00778e+03 1.23536e+04 4.17903e+01 6.68924e+01 -9.04112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52092e+04 -1.52631e+04 -1.25414e+05 3.19127e+04 -9.35008e+04 Temperature Pressure (bar) Constr. rmsd 3.05260e+02 9.93705e+00 2.00930e-04 DD step 19790999 load imb.: force 18.7% Step Time Lambda 19791000 395820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14943e+03 1.21996e+04 3.42907e+01 8.09547e+01 -9.17157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43924e+04 -1.52416e+04 -1.25885e+05 3.15640e+04 -9.43215e+04 Temperature Pressure (bar) Constr. rmsd 3.01925e+02 1.27148e+00 1.86809e-04 DD step 19791499 load imb.: force 18.8% Step Time Lambda 19791500 395830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04758e+03 1.23876e+04 3.97390e+01 4.41159e+01 -9.12451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51118e+04 -1.52438e+04 -1.26082e+05 3.16446e+04 -9.44371e+04 Temperature Pressure (bar) Constr. rmsd 3.02696e+02 -3.63236e+01 1.98479e-04 DD step 19791999 load imb.: force 16.8% Step Time Lambda 19792000 395840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81280e+03 1.23409e+04 2.99078e+01 4.50261e+01 -9.13351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50489e+04 -1.52508e+04 -1.26406e+05 3.14667e+04 -9.49394e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 -5.36359e+01 1.97098e-04 DD step 19792499 load imb.: force 19.4% Step Time Lambda 19792500 395850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99563e+03 1.23606e+04 4.64837e+01 6.04919e+01 -9.11125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53757e+04 -1.53549e+04 -1.26380e+05 3.08745e+04 -9.55053e+04 Temperature Pressure (bar) Constr. rmsd 2.95330e+02 1.25445e+02 2.07790e-04 DD step 19792999 load imb.: force 18.9% Step Time Lambda 19793000 395860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15276e+03 1.21812e+04 2.35339e+01 5.63134e+01 -9.09847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47675e+04 -1.53457e+04 -1.25684e+05 3.14543e+04 -9.42298e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 -6.16928e+01 2.02157e-04 DD step 19793499 load imb.: force 21.3% Step Time Lambda 19793500 395870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14632e+03 1.23302e+04 2.45358e+01 5.04848e+01 -9.11463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48073e+04 -1.52631e+04 -1.25665e+05 3.16821e+04 -9.39831e+04 Temperature Pressure (bar) Constr. rmsd 3.03055e+02 1.21830e+01 1.96447e-04 DD step 19793999 load imb.: force 23.7% Step Time Lambda 19794000 395880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99259e+03 1.22059e+04 2.46117e+01 5.86139e+01 -9.09839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49423e+04 -1.51764e+04 -1.25821e+05 3.13416e+04 -9.44794e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 1.73350e+00 2.03606e-04 DD step 19794499 load imb.: force 17.8% Step Time Lambda 19794500 395890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10244e+03 1.21109e+04 2.79563e+01 7.50300e+01 -9.15106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45320e+04 -1.52100e+04 -1.25936e+05 3.11568e+04 -9.47795e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 -1.04743e+00 1.94486e-04 DD step 19794999 load imb.: force 17.7% Step Time Lambda 19795000 395900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00546e+03 1.22241e+04 2.14329e+01 5.40415e+01 -9.14545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43212e+04 -1.52062e+04 -1.25677e+05 3.11411e+04 -9.45358e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 -2.77088e+01 1.91798e-04 DD step 19795499 load imb.: force 18.5% Step Time Lambda 19795500 395910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89927e+03 1.22498e+04 4.51559e+01 4.71084e+01 -9.12799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48817e+04 -1.52200e+04 -1.26140e+05 3.14525e+04 -9.46878e+04 Temperature Pressure (bar) Constr. rmsd 3.00858e+02 -5.89003e+01 1.99333e-04 DD step 19795999 load imb.: force 20.9% Step Time Lambda 19796000 395920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11027e+03 1.23914e+04 3.32713e+01 7.11167e+01 -9.13848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48201e+04 -1.53144e+04 -1.25913e+05 3.16597e+04 -9.42535e+04 Temperature Pressure (bar) Constr. rmsd 3.02840e+02 -2.35870e+01 1.97926e-04 DD step 19796499 load imb.: force 19.9% Step Time Lambda 19796500 395930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91747e+03 1.23504e+04 2.03551e+01 4.95982e+01 -9.08561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46739e+04 -1.51886e+04 -1.25381e+05 3.13840e+04 -9.39967e+04 Temperature Pressure (bar) Constr. rmsd 3.00203e+02 6.53107e+01 1.95216e-04 DD step 19796999 load imb.: force 20.0% Step Time Lambda 19797000 395940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17849e+03 1.23716e+04 3.29500e+01 5.44393e+01 -9.10903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49812e+04 -1.53855e+04 -1.25819e+05 3.17049e+04 -9.41145e+04 Temperature Pressure (bar) Constr. rmsd 3.03273e+02 -3.48078e+01 1.93052e-04 DD step 19797499 load imb.: force 23.9% Step Time Lambda 19797500 395950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92038e+03 1.21667e+04 3.00828e+01 5.11848e+01 -9.09258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54513e+04 -1.51370e+04 -1.26346e+05 3.14940e+04 -9.48519e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 5.51084e+01 1.99233e-04 DD step 19797999 load imb.: force 19.0% Step Time Lambda 19798000 395960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97397e+03 1.22624e+04 3.51954e+01 8.59706e+01 -9.09076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49403e+04 -1.52685e+04 -1.25759e+05 3.16295e+04 -9.41293e+04 Temperature Pressure (bar) Constr. rmsd 3.02552e+02 5.93042e+01 1.86703e-04 DD step 19798499 load imb.: force 20.6% Step Time Lambda 19798500 395970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18412e+03 1.21406e+04 2.60333e+01 7.68564e+01 -9.15031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43972e+04 -1.52704e+04 -1.25743e+05 3.13758e+04 -9.43673e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 -3.14583e+01 1.87074e-04 DD step 19798999 load imb.: force 20.3% Step Time Lambda 19799000 395980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13186e+03 1.20531e+04 2.99700e+01 7.31440e+01 -9.15212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43850e+04 -1.51630e+04 -1.25781e+05 3.12790e+04 -9.45022e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 3.99917e+01 1.93778e-04 DD step 19799499 load imb.: force 17.2% Step Time Lambda 19799500 395990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08659e+03 1.21167e+04 2.31675e+01 8.58841e+01 -9.07142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48781e+04 -1.52415e+04 -1.25521e+05 3.17737e+04 -9.37477e+04 Temperature Pressure (bar) Constr. rmsd 3.03931e+02 -1.16971e+02 1.92790e-04 DD step 19799999 load imb.: force 21.7% Step Time Lambda 19800000 396000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00447e+03 1.23563e+04 3.00283e+01 6.15836e+01 -9.11010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51375e+04 -1.53753e+04 -1.26161e+05 3.14002e+04 -9.47613e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 3.20320e+01 1.98403e-04 DD step 19800499 load imb.: force 20.8% Step Time Lambda 19800500 396010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09224e+03 1.22123e+04 2.87539e+01 9.09366e+01 -9.13057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48465e+04 -1.52953e+04 -1.26023e+05 3.12542e+04 -9.47690e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 1.02988e+02 2.02489e-04 DD step 19800999 load imb.: force 21.5% Step Time Lambda 19801000 396020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97207e+03 1.23326e+04 1.89482e+01 5.67843e+01 -9.10346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48550e+04 -1.52491e+04 -1.25758e+05 3.13804e+04 -9.43779e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 1.17071e+01 2.07501e-04 DD step 19801499 load imb.: force 20.1% Step Time Lambda 19801500 396030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11858e+03 1.22659e+04 2.91929e+01 5.98441e+01 -9.12454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49515e+04 -1.52071e+04 -1.25930e+05 3.19128e+04 -9.40177e+04 Temperature Pressure (bar) Constr. rmsd 3.05261e+02 3.65594e+01 1.95620e-04 DD step 19801999 load imb.: force 20.3% Step Time Lambda 19802000 396040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02934e+03 1.22659e+04 4.40136e+01 4.65743e+01 -9.07065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49318e+04 -1.53539e+04 -1.25606e+05 3.14326e+04 -9.41738e+04 Temperature Pressure (bar) Constr. rmsd 3.00669e+02 -6.83889e+01 1.96882e-04 DD step 19802499 load imb.: force 19.7% Step Time Lambda 19802500 396050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94341e+03 1.23480e+04 2.48240e+01 5.11657e+01 -9.14680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46015e+04 -1.53179e+04 -1.26020e+05 3.16601e+04 -9.43600e+04 Temperature Pressure (bar) Constr. rmsd 3.02845e+02 -5.93996e+01 2.02201e-04 DD step 19802999 load imb.: force 19.6% Step Time Lambda 19803000 396060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87498e+03 1.21032e+04 3.39961e+01 9.42730e+01 -9.11017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43950e+04 -1.51383e+04 -1.25529e+05 3.13816e+04 -9.41471e+04 Temperature Pressure (bar) Constr. rmsd 3.00180e+02 5.60943e+01 1.92528e-04 DD step 19803499 load imb.: force 19.0% Step Time Lambda 19803500 396070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19077e+03 1.20467e+04 3.16976e+01 6.45839e+01 -9.08236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45357e+04 -1.51966e+04 -1.25222e+05 3.13239e+04 -9.38982e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 4.70276e+01 1.91972e-04 DD step 19803999 load imb.: force 26.9% Step Time Lambda 19804000 396080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07162e+03 1.23586e+04 2.10766e+01 7.50415e+01 -9.11981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47576e+04 -1.53095e+04 -1.25739e+05 3.15516e+04 -9.41872e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 3.77439e+01 2.01125e-04 DD step 19804499 load imb.: force 20.0% Step Time Lambda 19804500 396090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11504e+03 1.21158e+04 1.91957e+01 8.96575e+01 -9.14378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45470e+04 -1.51438e+04 -1.25789e+05 3.10308e+04 -9.47580e+04 Temperature Pressure (bar) Constr. rmsd 2.96825e+02 -3.42516e+01 1.81741e-04 DD step 19804999 load imb.: force 19.3% Step Time Lambda 19805000 396100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01975e+03 1.19900e+04 2.70117e+01 5.41327e+01 -9.13017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44188e+04 -1.52253e+04 -1.25855e+05 3.17321e+04 -9.41228e+04 Temperature Pressure (bar) Constr. rmsd 3.03533e+02 1.95549e+01 2.06495e-04 DD step 19805499 load imb.: force 17.9% Step Time Lambda 19805500 396110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93281e+03 1.23039e+04 3.58134e+01 6.99501e+01 -9.14500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51634e+04 -1.53187e+04 -1.26590e+05 3.12558e+04 -9.53338e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 1.13371e+02 1.91276e-04 DD step 19805999 load imb.: force 18.0% Step Time Lambda 19806000 396120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90122e+03 1.25176e+04 4.12087e+01 5.89756e+01 -9.10883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54041e+04 -1.53591e+04 -1.26332e+05 3.13708e+04 -9.49616e+04 Temperature Pressure (bar) Constr. rmsd 3.00077e+02 -2.54323e+01 2.01050e-04 DD step 19806499 load imb.: force 18.4% Step Time Lambda 19806500 396130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08033e+03 1.21379e+04 3.88648e+01 6.04564e+01 -9.15485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45103e+04 -1.52783e+04 -1.26020e+05 3.13030e+04 -9.47165e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 -2.72379e+01 1.93051e-04 DD step 19806999 load imb.: force 18.2% Step Time Lambda 19807000 396140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16282e+03 1.21237e+04 2.73734e+01 6.03780e+01 -9.13282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50457e+04 -1.53128e+04 -1.26312e+05 3.09748e+04 -9.53376e+04 Temperature Pressure (bar) Constr. rmsd 2.96289e+02 -1.75691e+01 2.01401e-04 DD step 19807499 load imb.: force 18.8% Step Time Lambda 19807500 396150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13044e+03 1.24632e+04 3.06359e+01 7.64177e+01 -9.07017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49959e+04 -1.52703e+04 -1.25267e+05 3.12702e+04 -9.39971e+04 Temperature Pressure (bar) Constr. rmsd 2.99114e+02 8.61940e+01 1.98283e-04 DD step 19807999 load imb.: force 21.8% Step Time Lambda 19808000 396160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93516e+03 1.20662e+04 3.14059e+01 6.43236e+01 -9.12693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40297e+04 -1.50946e+04 -1.25297e+05 3.16256e+04 -9.36710e+04 Temperature Pressure (bar) Constr. rmsd 3.02514e+02 -7.56219e+01 1.91663e-04 DD step 19808499 load imb.: force 20.5% Step Time Lambda 19808500 396170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98752e+03 1.20987e+04 3.88603e+01 6.70450e+01 -9.12260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46787e+04 -1.52012e+04 -1.25914e+05 3.11689e+04 -9.47448e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 -7.20626e+01 1.87706e-04 DD step 19808999 load imb.: force 19.5% Step Time Lambda 19809000 396180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12085e+03 1.23066e+04 4.36850e+01 6.75391e+01 -9.12621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47307e+04 -1.54255e+04 -1.25880e+05 3.11489e+04 -9.47308e+04 Temperature Pressure (bar) Constr. rmsd 2.97954e+02 -6.81661e+00 1.96352e-04 DD step 19809499 load imb.: force 22.0% Step Time Lambda 19809500 396190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87291e+03 1.21174e+04 2.08474e+01 9.47180e+01 -9.14842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44426e+04 -1.51156e+04 -1.25937e+05 3.08356e+04 -9.51010e+04 Temperature Pressure (bar) Constr. rmsd 2.94957e+02 2.80870e+01 1.90167e-04 DD step 19809999 load imb.: force 22.8% Step Time Lambda 19810000 396200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19109e+03 1.21551e+04 3.39641e+01 7.41450e+01 -9.12281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50892e+04 -1.52600e+04 -1.26123e+05 3.15281e+04 -9.45949e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 1.30472e+02 1.98864e-04 DD step 19810499 load imb.: force 24.8% Step Time Lambda 19810500 396210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95839e+03 1.19612e+04 3.47452e+01 7.22754e+01 -9.09375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46872e+04 -1.52092e+04 -1.25807e+05 3.10219e+04 -9.47854e+04 Temperature Pressure (bar) Constr. rmsd 2.96740e+02 -1.28322e+01 1.91839e-04 DD step 19810999 load imb.: force 17.5% Step Time Lambda 19811000 396220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09379e+03 1.21778e+04 3.28387e+01 4.77743e+01 -9.03761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48914e+04 -1.50872e+04 -1.25002e+05 3.14263e+04 -9.35761e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -4.93046e+01 1.99785e-04 DD step 19811499 load imb.: force 20.6% Step Time Lambda 19811500 396230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34883e+03 1.24563e+04 4.28993e+01 6.96773e+01 -9.13612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47835e+04 -1.54554e+04 -1.25682e+05 3.13669e+04 -9.43155e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 1.59359e+01 1.99288e-04 DD step 19811999 load imb.: force 20.2% Step Time Lambda 19812000 396240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06810e+03 1.21107e+04 4.02940e+01 5.56755e+01 -9.15325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44427e+04 -1.50774e+04 -1.25778e+05 3.16483e+04 -9.41296e+04 Temperature Pressure (bar) Constr. rmsd 3.02732e+02 -3.00115e+00 1.85517e-04 DD step 19812499 load imb.: force 19.6% Step Time Lambda 19812500 396250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06667e+03 1.22117e+04 2.67530e+01 6.47221e+01 -9.15176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52579e+04 -1.52859e+04 -1.26691e+05 3.15035e+04 -9.51880e+04 Temperature Pressure (bar) Constr. rmsd 3.01346e+02 6.82439e+01 1.98914e-04 DD step 19812999 load imb.: force 18.4% Step Time Lambda 19813000 396260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06699e+03 1.21820e+04 2.43013e+01 5.95209e+01 -9.09876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48517e+04 -1.53666e+04 -1.25873e+05 3.12406e+04 -9.46323e+04 Temperature Pressure (bar) Constr. rmsd 2.98832e+02 -3.66040e+01 1.90793e-04 DD step 19813499 load imb.: force 16.9% Step Time Lambda 19813500 396270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00471e+03 1.20635e+04 4.34325e+01 5.47986e+01 -9.13701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46604e+04 -1.51373e+04 -1.26001e+05 3.14678e+04 -9.45337e+04 Temperature Pressure (bar) Constr. rmsd 3.01004e+02 -2.40269e+01 1.93236e-04 DD step 19813999 load imb.: force 20.2% Step Time Lambda 19814000 396280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90462e+03 1.23012e+04 2.84670e+01 5.05555e+01 -9.10228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44162e+04 -1.53077e+04 -1.25462e+05 3.14898e+04 -9.39721e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 -1.59403e+01 2.00749e-04 DD step 19814499 load imb.: force 18.5% Step Time Lambda 19814500 396290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16225e+03 1.19320e+04 2.52139e+01 6.26353e+01 -9.09110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39994e+04 -1.51919e+04 -1.24920e+05 3.14969e+04 -9.34233e+04 Temperature Pressure (bar) Constr. rmsd 3.01283e+02 5.33415e+00 1.95204e-04 DD step 19814999 load imb.: force 19.5% Step Time Lambda 19815000 396300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06440e+03 1.23042e+04 3.89240e+01 5.88540e+01 -9.13725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49864e+04 -1.52605e+04 -1.26153e+05 3.13359e+04 -9.48171e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 -8.25547e+01 2.02390e-04 DD step 19815499 load imb.: force 23.3% Step Time Lambda 19815500 396310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88878e+03 1.22264e+04 2.94115e+01 7.73619e+01 -9.11684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46822e+04 -1.52369e+04 -1.25866e+05 3.10380e+04 -9.48276e+04 Temperature Pressure (bar) Constr. rmsd 2.96894e+02 -1.03658e+02 1.91926e-04 DD step 19815999 load imb.: force 21.0% Step Time Lambda 19816000 396320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90264e+03 1.21893e+04 2.74554e+01 5.83111e+01 -9.14460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41860e+04 -1.51611e+04 -1.25615e+05 3.16272e+04 -9.39881e+04 Temperature Pressure (bar) Constr. rmsd 3.02530e+02 2.91993e+01 1.95636e-04 DD step 19816499 load imb.: force 20.2% Step Time Lambda 19816500 396330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04331e+03 1.23850e+04 1.69594e+01 6.37217e+01 -9.10588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55827e+04 -1.54049e+04 -1.26537e+05 3.13458e+04 -9.51916e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 6.74743e+01 2.04092e-04 DD step 19816999 load imb.: force 18.6% Step Time Lambda 19817000 396340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08133e+03 1.24435e+04 3.93476e+01 5.15296e+01 -9.06904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50629e+04 -1.53460e+04 -1.25484e+05 3.18572e+04 -9.36263e+04 Temperature Pressure (bar) Constr. rmsd 3.04730e+02 -1.86167e+01 1.94973e-04 DD step 19817499 load imb.: force 17.5% Step Time Lambda 19817500 396350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17719e+03 1.22595e+04 2.56519e+01 5.41359e+01 -9.14554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46499e+04 -1.52578e+04 -1.25847e+05 3.15893e+04 -9.42574e+04 Temperature Pressure (bar) Constr. rmsd 3.02167e+02 1.48874e+01 1.91352e-04 DD step 19817999 load imb.: force 22.0% Step Time Lambda 19818000 396360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31769e+03 1.21647e+04 2.56946e+01 5.91492e+01 -9.19107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48682e+04 -1.52971e+04 -1.26509e+05 3.14441e+04 -9.50646e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 -8.46761e+01 2.04428e-04 DD step 19818499 load imb.: force 19.9% Step Time Lambda 19818500 396370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28351e+03 1.21746e+04 3.96463e+01 8.05621e+01 -9.17585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43652e+04 -1.52175e+04 -1.25763e+05 3.12381e+04 -9.45249e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 -7.47675e+01 1.99556e-04 DD step 19818999 load imb.: force 17.1% Step Time Lambda 19819000 396380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04030e+03 1.23070e+04 2.78091e+01 6.97194e+01 -9.15321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49655e+04 -1.51982e+04 -1.26251e+05 3.13784e+04 -9.48725e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 5.72977e+01 2.05058e-04 DD step 19819499 load imb.: force 21.5% Step Time Lambda 19819500 396390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00412e+03 1.22394e+04 2.12446e+01 6.11578e+01 -9.13092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44098e+04 -1.52621e+04 -1.25655e+05 3.14649e+04 -9.41902e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 -9.94587e+00 2.12628e-04 DD step 19819999 load imb.: force 16.6% Step Time Lambda 19820000 396400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08873e+03 1.22550e+04 2.57239e+01 5.01835e+01 -9.13915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48407e+04 -1.51827e+04 -1.25995e+05 3.11653e+04 -9.48298e+04 Temperature Pressure (bar) Constr. rmsd 2.98112e+02 4.21182e+01 1.89748e-04 DD step 19820499 load imb.: force 18.6% Step Time Lambda 19820500 396410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93856e+03 1.22860e+04 1.19678e+01 5.27978e+01 -9.11035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48944e+04 -1.52446e+04 -1.25953e+05 3.08033e+04 -9.51499e+04 Temperature Pressure (bar) Constr. rmsd 2.94648e+02 -3.24905e+01 1.85611e-04 DD step 19820999 load imb.: force 18.3% Step Time Lambda 19821000 396420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01287e+03 1.22294e+04 2.51769e+01 5.45910e+01 -9.16976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47443e+04 -1.52292e+04 -1.26349e+05 3.11054e+04 -9.52436e+04 Temperature Pressure (bar) Constr. rmsd 2.97539e+02 4.38293e+01 2.12870e-04 DD step 19821499 load imb.: force 18.9% Step Time Lambda 19821500 396430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98378e+03 1.23281e+04 2.38274e+01 6.32430e+01 -9.13525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55177e+04 -1.52710e+04 -1.26742e+05 3.13232e+04 -9.54189e+04 Temperature Pressure (bar) Constr. rmsd 2.99622e+02 -1.03728e+02 2.07538e-04 DD step 19821999 load imb.: force 18.6% Step Time Lambda 19822000 396440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32262e+03 1.22572e+04 3.13282e+01 4.96660e+01 -9.13982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46533e+04 -1.54228e+04 -1.25813e+05 3.12284e+04 -9.45850e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 -5.78407e+01 1.90219e-04 DD step 19822499 load imb.: force 16.6% Step Time Lambda 19822500 396450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10762e+03 1.22547e+04 2.61092e+01 5.65204e+01 -9.18378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42959e+04 -1.52483e+04 -1.25937e+05 3.12414e+04 -9.46957e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 -2.56004e+01 1.99038e-04 DD step 19822999 load imb.: force 21.3% Step Time Lambda 19823000 396460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02293e+03 1.21185e+04 2.26873e+01 6.96279e+01 -9.10541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47662e+04 -1.52935e+04 -1.25880e+05 3.15354e+04 -9.43447e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 -6.67532e+01 1.97948e-04 DD step 19823499 load imb.: force 21.4% Step Time Lambda 19823500 396470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02946e+03 1.24109e+04 4.14204e+01 6.98300e+01 -9.11484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53395e+04 -1.54463e+04 -1.26383e+05 3.10615e+04 -9.53210e+04 Temperature Pressure (bar) Constr. rmsd 2.97119e+02 6.33535e+01 1.88618e-04 DD step 19823999 load imb.: force 17.8% Step Time Lambda 19824000 396480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99166e+03 1.22879e+04 1.98132e+01 5.78135e+01 -9.10524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50729e+04 -1.52056e+04 -1.25974e+05 3.11498e+04 -9.48239e+04 Temperature Pressure (bar) Constr. rmsd 2.97963e+02 1.03629e+01 1.96310e-04 DD step 19824499 load imb.: force 20.1% Step Time Lambda 19824500 396490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21239e+03 1.24452e+04 4.65012e+01 6.73929e+01 -9.12175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48959e+04 -1.54491e+04 -1.25791e+05 3.18591e+04 -9.39318e+04 Temperature Pressure (bar) Constr. rmsd 3.04748e+02 -6.23457e+01 1.96951e-04 DD step 19824999 load imb.: force 17.9% Step Time Lambda 19825000 396500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98508e+03 1.23520e+04 1.59917e+01 5.94350e+01 -9.14856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45429e+04 -1.52854e+04 -1.25901e+05 3.09920e+04 -9.49094e+04 Temperature Pressure (bar) Constr. rmsd 2.96454e+02 -4.02385e+01 1.90108e-04 DD step 19825499 load imb.: force 20.4% Step Time Lambda 19825500 396510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94370e+03 1.19234e+04 2.41484e+01 3.96646e+01 -9.10251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35343e+04 -1.50909e+04 -1.24719e+05 3.12788e+04 -9.34406e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 -2.96273e+01 1.98004e-04 DD step 19825999 load imb.: force 17.5% Step Time Lambda 19826000 396520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94282e+03 1.24902e+04 3.12340e+01 7.00436e+01 -9.14228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50878e+04 -1.54273e+04 -1.26404e+05 3.10056e+04 -9.53980e+04 Temperature Pressure (bar) Constr. rmsd 2.96583e+02 -2.45665e+00 1.98242e-04 DD step 19826499 load imb.: force 19.0% Step Time Lambda 19826500 396530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88276e+03 1.22459e+04 2.02535e+01 5.35022e+01 -9.13492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47987e+04 -1.52325e+04 -1.26178e+05 3.09332e+04 -9.52448e+04 Temperature Pressure (bar) Constr. rmsd 2.95892e+02 -1.09923e+02 1.84468e-04 DD step 19826999 load imb.: force 18.5% Step Time Lambda 19827000 396540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90729e+03 1.22554e+04 2.89500e+01 3.94771e+01 -9.09681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45358e+04 -1.51842e+04 -1.25457e+05 3.10749e+04 -9.43821e+04 Temperature Pressure (bar) Constr. rmsd 2.97246e+02 -6.54327e+01 1.85999e-04 DD step 19827499 load imb.: force 16.7% Step Time Lambda 19827500 396550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27630e+03 1.22257e+04 2.27145e+01 5.70645e+01 -9.13407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46110e+04 -1.52257e+04 -1.25596e+05 3.13505e+04 -9.42451e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 7.12038e+01 1.89206e-04 DD step 19827999 load imb.: force 18.5% Step Time Lambda 19828000 396560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10788e+03 1.22303e+04 3.60668e+01 5.68659e+01 -9.15205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44335e+04 -1.50923e+04 -1.25615e+05 3.15450e+04 -9.40703e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 -9.86470e+00 1.95174e-04 DD step 19828499 load imb.: force 18.9% Step Time Lambda 19828500 396570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06361e+03 1.23010e+04 2.82956e+01 3.67751e+01 -9.13967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47954e+04 -1.50829e+04 -1.25845e+05 3.12282e+04 -9.46171e+04 Temperature Pressure (bar) Constr. rmsd 2.98713e+02 -4.32842e+01 1.90219e-04 DD step 19828999 load imb.: force 19.1% Step Time Lambda 19829000 396580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08096e+03 1.22516e+04 1.90048e+01 7.03233e+01 -9.08416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57079e+04 -1.53751e+04 -1.26503e+05 3.15522e+04 -9.49505e+04 Temperature Pressure (bar) Constr. rmsd 3.01812e+02 -1.03487e+02 1.90320e-04 Writing checkpoint, step 19829200 at Fri Nov 28 02:32:35 2014 DD step 19829499 load imb.: force 21.9% Step Time Lambda 19829500 396590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94645e+03 1.22645e+04 2.79557e+01 7.69838e+01 -9.13010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48088e+04 -1.51758e+04 -1.25970e+05 3.15442e+04 -9.44256e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 -2.02708e+00 1.92007e-04 DD step 19829999 load imb.: force 22.7% Step Time Lambda 19830000 396600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92561e+03 1.24218e+04 2.58466e+01 5.97622e+01 -9.14235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51111e+04 -1.51832e+04 -1.26285e+05 3.16288e+04 -9.46560e+04 Temperature Pressure (bar) Constr. rmsd 3.02545e+02 1.39683e+01 1.88258e-04 DD step 19830499 load imb.: force 19.2% Step Time Lambda 19830500 396610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95550e+03 1.24327e+04 4.08463e+01 8.41589e+01 -9.12934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54843e+04 -1.52543e+04 -1.26519e+05 3.12466e+04 -9.52722e+04 Temperature Pressure (bar) Constr. rmsd 2.98889e+02 8.96802e+00 1.92191e-04 DD step 19830999 load imb.: force 20.2% Step Time Lambda 19831000 396620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05454e+03 1.21439e+04 2.26002e+01 5.36359e+01 -9.14627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46057e+04 -1.50269e+04 -1.25821e+05 3.16431e+04 -9.41775e+04 Temperature Pressure (bar) Constr. rmsd 3.02682e+02 3.60303e+01 1.97308e-04 DD step 19831499 load imb.: force 19.2% Step Time Lambda 19831500 396630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27342e+03 1.23124e+04 3.61919e+01 5.02177e+01 -9.09524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50351e+04 -1.53883e+04 -1.25703e+05 3.13742e+04 -9.43291e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 4.05408e+01 1.94266e-04 DD step 19831999 load imb.: force 17.0% Step Time Lambda 19832000 396640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25244e+03 1.24385e+04 3.70402e+01 7.95282e+01 -9.12210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51876e+04 -1.54817e+04 -1.26083e+05 3.11277e+04 -9.49551e+04 Temperature Pressure (bar) Constr. rmsd 2.97751e+02 5.86380e+01 2.05694e-04 DD step 19832499 load imb.: force 20.4% Step Time Lambda 19832500 396650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09791e+03 1.23682e+04 4.04717e+01 4.99761e+01 -9.18700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47281e+04 -1.52131e+04 -1.26255e+05 3.12320e+04 -9.50227e+04 Temperature Pressure (bar) Constr. rmsd 2.98749e+02 8.79702e+01 1.97332e-04 DD step 19832999 load imb.: force 18.4% Step Time Lambda 19833000 396660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97187e+03 1.23620e+04 2.00683e+01 6.84498e+01 -9.13622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46651e+04 -1.52760e+04 -1.25881e+05 3.11316e+04 -9.47494e+04 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 6.91217e+01 1.98689e-04 DD step 19833499 load imb.: force 20.3% Step Time Lambda 19833500 396670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96863e+03 1.20736e+04 3.08241e+01 5.99245e+01 -9.12232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42977e+04 -1.52668e+04 -1.25655e+05 3.08939e+04 -9.47607e+04 Temperature Pressure (bar) Constr. rmsd 2.95516e+02 -1.19060e+02 1.92461e-04 DD step 19833999 load imb.: force 17.9% Step Time Lambda 19834000 396680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18830e+03 1.23840e+04 2.02949e+01 5.09187e+01 -9.12950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51218e+04 -1.53337e+04 -1.26107e+05 3.21747e+04 -9.39323e+04 Temperature Pressure (bar) Constr. rmsd 3.07766e+02 -2.37416e+01 1.95205e-04 DD step 19834499 load imb.: force 19.0% Step Time Lambda 19834500 396690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99234e+03 1.22708e+04 3.08938e+01 6.17732e+01 -9.09451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49957e+04 -1.53744e+04 -1.25959e+05 3.10826e+04 -9.48767e+04 Temperature Pressure (bar) Constr. rmsd 2.97320e+02 -3.29998e+01 1.92391e-04 DD step 19834999 load imb.: force 18.5% Step Time Lambda 19835000 396700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95864e+03 1.19587e+04 3.25990e+01 6.40476e+01 -9.11061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48918e+04 -1.51224e+04 -1.26106e+05 3.11536e+04 -9.49528e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 6.17135e+01 2.12392e-04 DD step 19835499 load imb.: force 16.6% Step Time Lambda 19835500 396710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28355e+03 1.23727e+04 3.35295e+01 6.39718e+01 -9.14735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51953e+04 -1.53454e+04 -1.26260e+05 3.16640e+04 -9.45964e+04 Temperature Pressure (bar) Constr. rmsd 3.02882e+02 7.46674e+00 1.91433e-04 DD step 19835999 load imb.: force 19.0% Step Time Lambda 19836000 396720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01447e+03 1.23462e+04 3.25881e+01 6.03584e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49442e+04 -1.51948e+04 -1.25768e+05 3.17562e+04 -9.40119e+04 Temperature Pressure (bar) Constr. rmsd 3.03764e+02 1.23037e+02 2.12335e-04 DD step 19836499 load imb.: force 18.3% Step Time Lambda 19836500 396730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04175e+03 1.21905e+04 2.63646e+01 6.17052e+01 -9.07112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50598e+04 -1.53661e+04 -1.25817e+05 3.10617e+04 -9.47551e+04 Temperature Pressure (bar) Constr. rmsd 2.97120e+02 -7.83282e+01 1.99143e-04 DD step 19836999 load imb.: force 19.9% Step Time Lambda 19837000 396740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00831e+03 1.22260e+04 2.18841e+01 7.65926e+01 -9.12238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50554e+04 -1.52126e+04 -1.26159e+05 3.12469e+04 -9.49121e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 -6.09801e+01 2.05898e-04 DD step 19837499 load imb.: force 18.3% Step Time Lambda 19837500 396750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97034e+03 1.21263e+04 2.44239e+01 5.91403e+01 -9.08404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50416e+04 -1.51477e+04 -1.25849e+05 3.11116e+04 -9.47379e+04 Temperature Pressure (bar) Constr. rmsd 2.97597e+02 5.26568e+01 1.90082e-04 DD step 19837999 load imb.: force 20.4% Step Time Lambda 19838000 396760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98075e+03 1.23083e+04 2.92427e+01 4.73597e+01 -9.11945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53100e+04 -1.54064e+04 -1.26545e+05 3.15340e+04 -9.50112e+04 Temperature Pressure (bar) Constr. rmsd 3.01638e+02 -1.12545e+01 2.02552e-04 DD step 19838499 load imb.: force 19.4% Step Time Lambda 19838500 396770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07278e+03 1.22865e+04 1.78128e+01 7.42571e+01 -9.17144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54984e+04 -1.52363e+04 -1.26998e+05 3.16732e+04 -9.53247e+04 Temperature Pressure (bar) Constr. rmsd 3.02969e+02 1.51221e+01 2.02790e-04 DD step 19838999 load imb.: force 20.1% Step Time Lambda 19839000 396780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97502e+03 1.22345e+04 3.58921e+01 6.14759e+01 -9.04317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50592e+04 -1.52720e+04 -1.25456e+05 3.13591e+04 -9.40970e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 6.67844e+01 2.03014e-04 DD step 19839499 load imb.: force 20.1% Step Time Lambda 19839500 396790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07439e+03 1.21951e+04 4.32102e+01 6.70214e+01 -9.12986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51561e+04 -1.53280e+04 -1.26403e+05 3.15824e+04 -9.48206e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 8.26749e+01 2.02135e-04 DD step 19839999 load imb.: force 20.8% Step Time Lambda 19840000 396800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09505e+03 1.22008e+04 3.33332e+01 5.63018e+01 -9.16773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56693e+04 -1.52688e+04 -1.27230e+05 3.13152e+04 -9.59148e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 3.24331e+01 1.89051e-04 DD step 19840499 load imb.: force 20.2% Step Time Lambda 19840500 396810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07754e+03 1.22934e+04 3.71868e+01 6.44113e+01 -9.12185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47335e+04 -1.52790e+04 -1.25759e+05 3.14868e+04 -9.42718e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 -2.93380e+00 2.06358e-04 DD step 19840999 load imb.: force 20.3% Step Time Lambda 19841000 396820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84633e+03 1.23450e+04 3.77727e+01 6.70251e+01 -9.14760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42899e+04 -1.52289e+04 -1.25699e+05 3.08891e+04 -9.48096e+04 Temperature Pressure (bar) Constr. rmsd 2.95469e+02 -1.03365e+02 1.95625e-04 DD step 19841499 load imb.: force 17.9% Step Time Lambda 19841500 396830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03128e+03 1.22475e+04 2.33296e+01 6.23298e+01 -9.08259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44025e+04 -1.52222e+04 -1.25086e+05 3.18266e+04 -9.32597e+04 Temperature Pressure (bar) Constr. rmsd 3.04437e+02 -3.21407e+00 2.10199e-04 DD step 19841999 load imb.: force 18.5% Step Time Lambda 19842000 396840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18756e+03 1.21497e+04 2.75665e+01 6.98803e+01 -9.11688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42641e+04 -1.52645e+04 -1.25263e+05 3.15875e+04 -9.36752e+04 Temperature Pressure (bar) Constr. rmsd 3.02149e+02 1.90841e+01 1.91083e-04 DD step 19842499 load imb.: force 20.2% Step Time Lambda 19842500 396850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13507e+03 1.22652e+04 2.86687e+01 6.41462e+01 -9.13495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50130e+04 -1.51923e+04 -1.26062e+05 3.11653e+04 -9.48964e+04 Temperature Pressure (bar) Constr. rmsd 2.98111e+02 3.00710e+01 1.94617e-04 DD step 19842999 load imb.: force 20.1% Step Time Lambda 19843000 396860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95938e+03 1.24732e+04 2.55056e+01 8.53715e+01 -9.10067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45380e+04 -1.52648e+04 -1.25266e+05 3.10843e+04 -9.41818e+04 Temperature Pressure (bar) Constr. rmsd 2.97337e+02 -1.06437e+02 1.85568e-04 DD step 19843499 load imb.: force 23.4% Step Time Lambda 19843500 396870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94801e+03 1.19702e+04 3.62944e+01 6.31982e+01 -9.14698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40626e+04 -1.50964e+04 -1.25611e+05 3.13607e+04 -9.42504e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 -6.71896e+01 2.07534e-04 DD step 19843999 load imb.: force 21.0% Step Time Lambda 19844000 396880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01778e+03 1.22918e+04 2.37946e+01 7.50313e+01 -9.08912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45187e+04 -1.52800e+04 -1.25282e+05 3.12210e+04 -9.40605e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 -1.76667e+01 1.89651e-04 DD step 19844499 load imb.: force 20.5% Step Time Lambda 19844500 396890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99201e+03 1.21109e+04 3.73656e+01 4.71216e+01 -9.11441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45720e+04 -1.52445e+04 -1.25773e+05 3.14444e+04 -9.43288e+04 Temperature Pressure (bar) Constr. rmsd 3.00781e+02 2.46012e+01 1.95463e-04 DD step 19844999 load imb.: force 23.1% Step Time Lambda 19845000 396900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15187e+03 1.23128e+04 3.53617e+01 5.53983e+01 -9.08827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48174e+04 -1.53149e+04 -1.25460e+05 3.10196e+04 -9.44401e+04 Temperature Pressure (bar) Constr. rmsd 2.96718e+02 -8.56577e+00 1.97394e-04 DD step 19845499 load imb.: force 19.0% Step Time Lambda 19845500 396910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08379e+03 1.24166e+04 2.24851e+01 6.26610e+01 -9.13008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50432e+04 -1.53631e+04 -1.26121e+05 3.11299e+04 -9.49916e+04 Temperature Pressure (bar) Constr. rmsd 2.97772e+02 9.39371e+01 1.96836e-04 DD step 19845999 load imb.: force 20.7% Step Time Lambda 19846000 396920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22448e+03 1.23076e+04 1.69865e+01 4.98815e+01 -9.12406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45558e+04 -1.52908e+04 -1.25488e+05 3.14252e+04 -9.40631e+04 Temperature Pressure (bar) Constr. rmsd 3.00598e+02 -2.11945e+01 1.93875e-04 DD step 19846499 load imb.: force 20.6% Step Time Lambda 19846500 396930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04754e+03 1.23906e+04 2.57483e+01 5.47011e+01 -9.11896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48054e+04 -1.53058e+04 -1.25782e+05 3.13652e+04 -9.44170e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 -4.71804e+00 2.00987e-04 DD step 19846999 load imb.: force 24.6% Step Time Lambda 19847000 396940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06841e+03 1.22201e+04 3.27448e+01 5.36624e+01 -9.08741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53509e+04 -1.52635e+04 -1.26114e+05 3.11546e+04 -9.49589e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 7.77578e+01 1.90861e-04 DD step 19847499 load imb.: force 19.2% Step Time Lambda 19847500 396950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88331e+03 1.21960e+04 3.26428e+01 5.25803e+01 -9.10482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49025e+04 -1.51917e+04 -1.25978e+05 3.10164e+04 -9.49615e+04 Temperature Pressure (bar) Constr. rmsd 2.96687e+02 1.16345e+02 1.91580e-04 DD step 19847999 load imb.: force 20.6% Step Time Lambda 19848000 396960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17491e+03 1.21183e+04 3.88803e+01 8.57747e+01 -9.16929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48637e+04 -1.52098e+04 -1.26349e+05 3.15205e+04 -9.48280e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 6.60215e+01 1.89404e-04 DD step 19848499 load imb.: force 21.8% Step Time Lambda 19848500 396970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13699e+03 1.22860e+04 3.53892e+01 5.41608e+01 -9.10671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49835e+04 -1.52827e+04 -1.25821e+05 3.11215e+04 -9.46993e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 -1.03278e+01 1.88615e-04 DD step 19848999 load imb.: force 21.4% Step Time Lambda 19849000 396980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19758e+03 1.23295e+04 2.29312e+01 6.35553e+01 -9.07168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53137e+04 -1.53236e+04 -1.25741e+05 3.09999e+04 -9.47407e+04 Temperature Pressure (bar) Constr. rmsd 2.96529e+02 -1.27729e+02 1.93033e-04 DD step 19849499 load imb.: force 22.1% Step Time Lambda 19849500 396990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20161e+03 1.23880e+04 3.25240e+01 4.27936e+01 -9.14523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49856e+04 -1.53512e+04 -1.26124e+05 3.11629e+04 -9.49613e+04 Temperature Pressure (bar) Constr. rmsd 2.98088e+02 5.55652e+00 2.04821e-04 DD step 19849999 load imb.: force 16.4% Step Time Lambda 19850000 397000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94385e+03 1.23934e+04 1.95305e+01 6.58365e+01 -9.08869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51496e+04 -1.52436e+04 -1.25857e+05 3.13781e+04 -9.44793e+04 Temperature Pressure (bar) Constr. rmsd 3.00147e+02 4.35355e+01 2.05533e-04 DD step 19850499 load imb.: force 17.3% Step Time Lambda 19850500 397010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13051e+03 1.22330e+04 2.48352e+01 4.96845e+01 -9.13755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54167e+04 -1.54029e+04 -1.26757e+05 3.12030e+04 -9.55541e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 2.44831e+01 1.98634e-04 DD step 19850999 load imb.: force 17.7% Step Time Lambda 19851000 397020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03875e+03 1.23783e+04 2.21510e+01 4.95912e+01 -9.14770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51644e+04 -1.52518e+04 -1.26404e+05 3.11708e+04 -9.52337e+04 Temperature Pressure (bar) Constr. rmsd 2.98164e+02 5.27410e+01 1.94092e-04 DD step 19851499 load imb.: force 18.4% Step Time Lambda 19851500 397030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97395e+03 1.24609e+04 2.67043e+01 9.11913e+01 -9.10791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49419e+04 -1.52041e+04 -1.25672e+05 3.17337e+04 -9.39387e+04 Temperature Pressure (bar) Constr. rmsd 3.03548e+02 7.82447e+01 2.09401e-04 DD step 19851999 load imb.: force 16.5% Step Time Lambda 19852000 397040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20628e+03 1.22431e+04 3.58844e+01 6.77842e+01 -9.14500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50454e+04 -1.52521e+04 -1.26194e+05 3.12879e+04 -9.49065e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 -2.81407e+01 1.87444e-04 DD step 19852499 load imb.: force 17.9% Step Time Lambda 19852500 397050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02559e+03 1.25309e+04 3.29034e+01 5.86239e+01 -9.07312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53655e+04 -1.54456e+04 -1.25894e+05 3.14459e+04 -9.44484e+04 Temperature Pressure (bar) Constr. rmsd 3.00795e+02 -5.00251e+01 2.07406e-04 DD step 19852999 load imb.: force 19.3% Step Time Lambda 19853000 397060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12467e+03 1.24121e+04 2.71197e+01 6.53824e+01 -9.09391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47543e+04 -1.52883e+04 -1.25352e+05 3.10241e+04 -9.43283e+04 Temperature Pressure (bar) Constr. rmsd 2.96760e+02 -7.94914e+00 1.99577e-04 DD step 19853499 load imb.: force 21.0% Step Time Lambda 19853500 397070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93580e+03 1.23408e+04 4.48419e+01 5.12971e+01 -9.08748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45844e+04 -1.51879e+04 -1.25274e+05 3.19344e+04 -9.33400e+04 Temperature Pressure (bar) Constr. rmsd 3.05468e+02 -5.17082e+00 2.07180e-04 DD step 19853999 load imb.: force 17.9% Step Time Lambda 19854000 397080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76461e+03 1.23466e+04 2.78167e+01 5.12158e+01 -9.07532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52227e+04 -1.52327e+04 -1.26018e+05 3.13477e+04 -9.46707e+04 Temperature Pressure (bar) Constr. rmsd 2.99856e+02 6.17834e+01 1.97069e-04 DD step 19854499 load imb.: force 18.3% Step Time Lambda 19854500 397090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95431e+03 1.22703e+04 3.70998e+01 6.32154e+01 -9.11362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48575e+04 -1.52724e+04 -1.25941e+05 3.10069e+04 -9.49342e+04 Temperature Pressure (bar) Constr. rmsd 2.96596e+02 -4.71389e+01 1.95487e-04 DD step 19854999 load imb.: force 20.7% Step Time Lambda 19855000 397100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13730e+03 1.22328e+04 3.59660e+01 6.11098e+01 -9.17286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42493e+04 -1.51524e+04 -1.25663e+05 3.16831e+04 -9.39801e+04 Temperature Pressure (bar) Constr. rmsd 3.03064e+02 -8.79619e+00 1.96359e-04 DD step 19855499 load imb.: force 19.6% Step Time Lambda 19855500 397110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23066e+03 1.23629e+04 2.18861e+01 6.78463e+01 -9.08038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54310e+04 -1.54551e+04 -1.26007e+05 3.16268e+04 -9.43798e+04 Temperature Pressure (bar) Constr. rmsd 3.02525e+02 3.93882e+01 1.97860e-04 DD step 19855999 load imb.: force 19.4% Step Time Lambda 19856000 397120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02806e+03 1.22853e+04 2.87961e+01 4.25580e+01 -9.09209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50085e+04 -1.51593e+04 -1.25704e+05 3.14703e+04 -9.42337e+04 Temperature Pressure (bar) Constr. rmsd 3.01029e+02 9.16003e+01 1.94101e-04 DD step 19856499 load imb.: force 18.8% Step Time Lambda 19856500 397130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87131e+03 1.23191e+04 1.83062e+01 5.85059e+01 -9.08904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50603e+04 -1.51296e+04 -1.25813e+05 3.17755e+04 -9.40376e+04 Temperature Pressure (bar) Constr. rmsd 3.03948e+02 -5.05464e+00 1.91185e-04 DD step 19856999 load imb.: force 19.9% Step Time Lambda 19857000 397140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91948e+03 1.22662e+04 2.97392e+01 6.26511e+01 -9.09008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45979e+04 -1.51881e+04 -1.25409e+05 3.12133e+04 -9.41954e+04 Temperature Pressure (bar) Constr. rmsd 2.98570e+02 6.89053e+01 1.90148e-04 DD step 19857499 load imb.: force 19.0% Step Time Lambda 19857500 397150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08324e+03 1.23759e+04 3.52178e+01 7.31400e+01 -9.12158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49761e+04 -1.51744e+04 -1.25799e+05 3.17261e+04 -9.40727e+04 Temperature Pressure (bar) Constr. rmsd 3.03475e+02 -3.69399e+01 1.94905e-04 DD step 19857999 load imb.: force 19.6% Step Time Lambda 19858000 397160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13994e+03 1.25251e+04 2.32022e+01 5.70955e+01 -9.08695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50312e+04 -1.53406e+04 -1.25496e+05 3.14575e+04 -9.40385e+04 Temperature Pressure (bar) Constr. rmsd 3.00906e+02 4.77802e+01 1.97342e-04 DD step 19858499 load imb.: force 18.0% Step Time Lambda 19858500 397170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09466e+03 1.23797e+04 3.25062e+01 6.47037e+01 -9.12211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49902e+04 -1.52155e+04 -1.25855e+05 3.18337e+04 -9.40215e+04 Temperature Pressure (bar) Constr. rmsd 3.04505e+02 7.41280e+01 2.04374e-04 DD step 19858999 load imb.: force 20.3% Step Time Lambda 19859000 397180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02656e+03 1.21834e+04 2.47969e+01 5.42371e+01 -9.09132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43856e+04 -1.51326e+04 -1.25142e+05 3.15700e+04 -9.35724e+04 Temperature Pressure (bar) Constr. rmsd 3.01982e+02 -8.82021e+00 2.00007e-04 DD step 19859499 load imb.: force 23.3% Step Time Lambda 19859500 397190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19019e+03 1.23461e+04 3.83304e+01 8.36335e+01 -9.11431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47953e+04 -1.53297e+04 -1.25610e+05 3.12553e+04 -9.43546e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 -1.68435e+01 1.98279e-04 DD step 19859999 load imb.: force 18.6% Step Time Lambda 19860000 397200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91736e+03 1.22442e+04 2.10248e+01 6.15573e+01 -9.06494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50840e+04 -1.53237e+04 -1.25813e+05 3.10651e+04 -9.47479e+04 Temperature Pressure (bar) Constr. rmsd 2.97152e+02 7.42649e+01 1.94510e-04 DD step 19860499 load imb.: force 19.3% Step Time Lambda 19860500 397210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93894e+03 1.22512e+04 2.50189e+01 7.78276e+01 -9.10266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46884e+04 -1.51580e+04 -1.25580e+05 3.16732e+04 -9.39067e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 1.40736e+01 2.01701e-04 DD step 19860999 load imb.: force 22.4% Step Time Lambda 19861000 397220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90953e+03 1.20573e+04 1.04115e+01 5.57599e+01 -9.15211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42592e+04 -1.50277e+04 -1.25775e+05 3.18792e+04 -9.38958e+04 Temperature Pressure (bar) Constr. rmsd 3.04940e+02 9.14192e+01 1.94199e-04 DD step 19861499 load imb.: force 19.0% Step Time Lambda 19861500 397230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97767e+03 1.23586e+04 1.86278e+01 4.64964e+01 -9.13832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46822e+04 -1.52855e+04 -1.25949e+05 3.15778e+04 -9.43716e+04 Temperature Pressure (bar) Constr. rmsd 3.02057e+02 -4.37018e+00 2.10031e-04 DD step 19861999 load imb.: force 23.8% Step Time Lambda 19862000 397240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83512e+03 1.22402e+04 2.74713e+01 4.05490e+01 -9.11130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49917e+04 -1.50284e+04 -1.25990e+05 3.10048e+04 -9.49850e+04 Temperature Pressure (bar) Constr. rmsd 2.96576e+02 4.37447e+01 1.99551e-04 DD step 19862499 load imb.: force 19.9% Step Time Lambda 19862500 397250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91532e+03 1.20374e+04 2.29872e+01 5.86230e+01 -9.10146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51568e+04 -1.51840e+04 -1.26321e+05 3.11054e+04 -9.52156e+04 Temperature Pressure (bar) Constr. rmsd 2.97538e+02 1.72357e+01 1.86175e-04 DD step 19862999 load imb.: force 17.0% Step Time Lambda 19863000 397260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84703e+03 1.23970e+04 3.94548e+01 6.66178e+01 -9.08870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51701e+04 -1.53188e+04 -1.26026e+05 3.16280e+04 -9.43978e+04 Temperature Pressure (bar) Constr. rmsd 3.02538e+02 -2.06385e+01 2.00073e-04 DD step 19863499 load imb.: force 19.6% Step Time Lambda 19863500 397270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86116e+03 1.21813e+04 4.16016e+01 5.74121e+01 -9.14761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43273e+04 -1.50841e+04 -1.25746e+05 3.16563e+04 -9.40897e+04 Temperature Pressure (bar) Constr. rmsd 3.02808e+02 -2.62803e+01 1.95417e-04 DD step 19863999 load imb.: force 19.3% Step Time Lambda 19864000 397280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10686e+03 1.22356e+04 3.63037e+01 5.66398e+01 -9.06977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56531e+04 -1.52128e+04 -1.26128e+05 3.10478e+04 -9.50804e+04 Temperature Pressure (bar) Constr. rmsd 2.96988e+02 1.04341e+02 1.90292e-04 DD step 19864499 load imb.: force 19.7% Step Time Lambda 19864500 397290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01413e+03 1.21258e+04 3.11432e+01 6.89958e+01 -9.11561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46862e+04 -1.51321e+04 -1.25734e+05 3.13569e+04 -9.43774e+04 Temperature Pressure (bar) Constr. rmsd 2.99944e+02 -1.05915e+02 1.93922e-04 DD step 19864999 load imb.: force 21.7% Step Time Lambda 19865000 397300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04746e+03 1.23451e+04 2.85916e+01 1.08379e+02 -9.09339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51566e+04 -1.53190e+04 -1.25880e+05 3.16762e+04 -9.42037e+04 Temperature Pressure (bar) Constr. rmsd 3.02998e+02 -4.00566e+01 1.97645e-04 DD step 19865499 load imb.: force 19.1% Step Time Lambda 19865500 397310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04519e+03 1.25282e+04 4.45202e+01 6.71753e+01 -9.10539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47663e+04 -1.54299e+04 -1.25565e+05 3.12429e+04 -9.43220e+04 Temperature Pressure (bar) Constr. rmsd 2.98854e+02 -8.29077e+01 1.92380e-04 DD step 19865999 load imb.: force 20.7% Step Time Lambda 19866000 397320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17021e+03 1.22124e+04 2.13759e+01 9.24512e+01 -9.12648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48658e+04 -1.53189e+04 -1.25953e+05 3.15166e+04 -9.44365e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 -4.65982e+01 1.99245e-04 DD step 19866499 load imb.: force 23.8% Step Time Lambda 19866500 397330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05368e+03 1.21866e+04 3.50764e+01 7.54505e+01 -9.07990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51742e+04 -1.52219e+04 -1.25844e+05 3.08083e+04 -9.50360e+04 Temperature Pressure (bar) Constr. rmsd 2.94696e+02 -4.45548e+01 1.85306e-04 DD step 19866999 load imb.: force 18.8% Step Time Lambda 19867000 397340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19303e+03 1.21375e+04 3.12642e+01 7.95922e+01 -9.13327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48518e+04 -1.53129e+04 -1.26056e+05 3.10427e+04 -9.50133e+04 Temperature Pressure (bar) Constr. rmsd 2.96938e+02 2.69837e+01 2.05087e-04 DD step 19867499 load imb.: force 19.7% Step Time Lambda 19867500 397350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12008e+03 1.23475e+04 1.46396e+01 4.57338e+01 -9.16359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45763e+04 -1.52804e+04 -1.25965e+05 3.10519e+04 -9.49128e+04 Temperature Pressure (bar) Constr. rmsd 2.97027e+02 -9.59729e+01 2.01667e-04 DD step 19867999 load imb.: force 18.2% Step Time Lambda 19868000 397360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02807e+03 1.22016e+04 2.73295e+01 5.22198e+01 -9.13057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45387e+04 -1.51797e+04 -1.25715e+05 3.14623e+04 -9.42525e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 1.54534e+01 1.97704e-04 DD step 19868499 load imb.: force 19.5% Step Time Lambda 19868500 397370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89438e+03 1.22581e+04 2.41558e+01 7.74142e+01 -9.03546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46863e+04 -1.51981e+04 -1.24985e+05 3.16507e+04 -9.33343e+04 Temperature Pressure (bar) Constr. rmsd 3.02754e+02 1.65937e+01 1.87268e-04 DD step 19868999 load imb.: force 20.4% Step Time Lambda 19869000 397380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09469e+03 1.19873e+04 3.68779e+01 4.32842e+01 -9.07971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48160e+04 -1.52304e+04 -1.25681e+05 3.07507e+04 -9.49306e+04 Temperature Pressure (bar) Constr. rmsd 2.94145e+02 -8.73699e+01 1.87502e-04 DD step 19869499 load imb.: force 21.9% Step Time Lambda 19869500 397390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99187e+03 1.25111e+04 3.45593e+01 6.50683e+01 -9.07556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50007e+04 -1.55089e+04 -1.25663e+05 3.12691e+04 -9.43934e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 2.10207e+01 1.87444e-04 DD step 19869999 load imb.: force 22.9% Step Time Lambda 19870000 397400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08011e+03 1.19491e+04 3.66050e+01 6.15335e+01 -9.09554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46908e+04 -1.50609e+04 -1.25580e+05 3.12210e+04 -9.43587e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 -3.80525e+01 1.97887e-04 DD step 19870499 load imb.: force 19.0% Step Time Lambda 19870500 397410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95973e+03 1.21192e+04 4.41922e+01 6.40228e+01 -9.11707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45597e+04 -1.51508e+04 -1.25694e+05 3.14482e+04 -9.42459e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 4.60822e+01 1.97222e-04 DD step 19870999 load imb.: force 17.2% Step Time Lambda 19871000 397420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07537e+03 1.20698e+04 3.17724e+01 4.78048e+01 -9.15885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49048e+04 -1.51185e+04 -1.26387e+05 3.10135e+04 -9.53735e+04 Temperature Pressure (bar) Constr. rmsd 2.96659e+02 8.46662e+01 1.91342e-04 DD step 19871499 load imb.: force 20.4% Step Time Lambda 19871500 397430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12701e+03 1.20993e+04 1.88017e+01 8.64946e+01 -9.11014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45610e+04 -1.52079e+04 -1.25539e+05 3.17923e+04 -9.37464e+04 Temperature Pressure (bar) Constr. rmsd 3.04109e+02 6.47805e+00 1.98391e-04 DD step 19871999 load imb.: force 19.3% Step Time Lambda 19872000 397440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06276e+03 1.22340e+04 3.67199e+01 5.36871e+01 -9.13377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45092e+04 -1.52291e+04 -1.25689e+05 3.15396e+04 -9.41491e+04 Temperature Pressure (bar) Constr. rmsd 3.01692e+02 -2.12317e+01 2.13784e-04 DD step 19872499 load imb.: force 19.2% Step Time Lambda 19872500 397450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13783e+03 1.20583e+04 2.16667e+01 5.72470e+01 -9.10246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45387e+04 -1.52444e+04 -1.25533e+05 3.10199e+04 -9.45127e+04 Temperature Pressure (bar) Constr. rmsd 2.96721e+02 3.74355e+01 1.98126e-04 DD step 19872999 load imb.: force 18.4% Step Time Lambda 19873000 397460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21242e+03 1.23461e+04 2.41151e+01 6.18047e+01 -9.10144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52530e+04 -1.53592e+04 -1.25982e+05 3.14092e+04 -9.45730e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 -1.50646e+01 1.95129e-04 DD step 19873499 load imb.: force 17.9% Step Time Lambda 19873500 397470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13557e+03 1.22554e+04 2.20221e+01 8.59909e+01 -9.13926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43622e+04 -1.53305e+04 -1.25586e+05 3.14431e+04 -9.41432e+04 Temperature Pressure (bar) Constr. rmsd 3.00769e+02 4.08162e+01 2.03618e-04 DD step 19873999 load imb.: force 17.6% Step Time Lambda 19874000 397480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06155e+03 1.23301e+04 2.71379e+01 6.97907e+01 -9.15153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43063e+04 -1.52444e+04 -1.25578e+05 3.17315e+04 -9.38460e+04 Temperature Pressure (bar) Constr. rmsd 3.03528e+02 2.74780e+01 1.96630e-04 DD step 19874499 load imb.: force 16.8% Step Time Lambda 19874500 397490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08936e+03 1.20929e+04 1.99949e+01 4.95954e+01 -9.08409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43804e+04 -1.51025e+04 -1.25072e+05 3.14455e+04 -9.36265e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 -3.48788e+01 1.97849e-04 DD step 19874999 load imb.: force 18.4% Step Time Lambda 19875000 397500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09383e+03 1.23242e+04 3.58516e+01 4.78489e+01 -9.10967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50903e+04 -1.53868e+04 -1.26072e+05 3.12595e+04 -9.48127e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 -5.11251e+01 1.89947e-04 DD step 19875499 load imb.: force 17.0% Step Time Lambda 19875500 397510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02504e+03 1.21035e+04 3.45891e+01 5.04481e+01 -9.13247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41356e+04 -1.51602e+04 -1.25407e+05 3.17716e+04 -9.36353e+04 Temperature Pressure (bar) Constr. rmsd 3.03911e+02 1.98649e+01 1.91934e-04 DD step 19875999 load imb.: force 22.2% Step Time Lambda 19876000 397520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93917e+03 1.23147e+04 3.53587e+01 7.98283e+01 -9.07854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55788e+04 -1.53784e+04 -1.26373e+05 3.14093e+04 -9.49641e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 1.50733e+01 1.94826e-04 DD step 19876499 load imb.: force 19.3% Step Time Lambda 19876500 397530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03273e+03 1.22133e+04 4.08774e+01 7.32979e+01 -9.14918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49875e+04 -1.52363e+04 -1.26355e+05 3.16646e+04 -9.46907e+04 Temperature Pressure (bar) Constr. rmsd 3.02888e+02 -2.53402e+01 2.13158e-04 DD step 19876999 load imb.: force 18.2% Step Time Lambda 19877000 397540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07868e+03 1.22874e+04 2.33659e+01 6.24073e+01 -9.16684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50234e+04 -1.52968e+04 -1.26537e+05 3.17059e+04 -9.48307e+04 Temperature Pressure (bar) Constr. rmsd 3.03282e+02 7.64038e+01 2.04142e-04 DD step 19877499 load imb.: force 17.1% Step Time Lambda 19877500 397550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99240e+03 1.21596e+04 5.10253e+01 5.08584e+01 -9.12998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44766e+04 -1.52120e+04 -1.25735e+05 3.14479e+04 -9.42868e+04 Temperature Pressure (bar) Constr. rmsd 3.00815e+02 -2.65299e+00 1.99859e-04 DD step 19877999 load imb.: force 24.2% Step Time Lambda 19878000 397560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16560e+03 1.24326e+04 2.80194e+01 5.65066e+01 -9.11524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45445e+04 -1.52732e+04 -1.25287e+05 3.16371e+04 -9.36503e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 3.92953e+01 2.02447e-04 DD step 19878499 load imb.: force 19.3% Step Time Lambda 19878500 397570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07795e+03 1.22741e+04 2.60063e+01 7.08034e+01 -9.13533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45915e+04 -1.53106e+04 -1.25806e+05 3.12854e+04 -9.45211e+04 Temperature Pressure (bar) Constr. rmsd 2.99260e+02 -8.48302e+01 1.87707e-04 DD step 19878999 load imb.: force 24.0% Step Time Lambda 19879000 397580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01113e+03 1.20731e+04 2.36093e+01 5.85385e+01 -9.12217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47069e+04 -1.51009e+04 -1.25863e+05 3.12759e+04 -9.45873e+04 Temperature Pressure (bar) Constr. rmsd 2.99169e+02 -3.16620e+01 2.15850e-04 DD step 19879499 load imb.: force 19.2% Step Time Lambda 19879500 397590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09345e+03 1.21626e+04 2.84092e+01 5.70222e+01 -9.15182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42975e+04 -1.51306e+04 -1.25605e+05 3.12116e+04 -9.43932e+04 Temperature Pressure (bar) Constr. rmsd 2.98554e+02 -6.36911e+01 1.86101e-04 DD step 19879999 load imb.: force 19.0% Step Time Lambda 19880000 397600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01650e+03 1.22855e+04 1.87743e+01 5.39792e+01 -9.12426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48525e+04 -1.52273e+04 -1.25948e+05 3.13780e+04 -9.45697e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 7.20143e+01 1.94467e-04 DD step 19880499 load imb.: force 25.4% Step Time Lambda 19880500 397610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87487e+03 1.22073e+04 3.13851e+01 7.01728e+01 -9.09808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46734e+04 -1.53058e+04 -1.25776e+05 3.09527e+04 -9.48235e+04 Temperature Pressure (bar) Constr. rmsd 2.96078e+02 3.54938e+01 1.98823e-04 DD step 19880999 load imb.: force 19.8% Step Time Lambda 19881000 397620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17389e+03 1.20910e+04 2.51539e+01 7.31367e+01 -9.14475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48928e+04 -1.52322e+04 -1.26209e+05 3.11897e+04 -9.50195e+04 Temperature Pressure (bar) Constr. rmsd 2.98345e+02 2.49632e+01 1.97860e-04 DD step 19881499 load imb.: force 18.0% Step Time Lambda 19881500 397630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26658e+03 1.21231e+04 2.44045e+01 7.94530e+01 -9.13935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39686e+04 -1.52727e+04 -1.25141e+05 3.12781e+04 -9.38633e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 -9.17062e+01 2.06493e-04 DD step 19881999 load imb.: force 20.6% Step Time Lambda 19882000 397640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14584e+03 1.20972e+04 1.93651e+01 5.28617e+01 -9.11137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50415e+04 -1.52511e+04 -1.26091e+05 3.19076e+04 -9.41834e+04 Temperature Pressure (bar) Constr. rmsd 3.05212e+02 2.96816e+01 1.91599e-04 DD step 19882499 load imb.: force 22.7% Step Time Lambda 19882500 397650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99716e+03 1.23992e+04 2.12319e+01 5.35047e+01 -9.07661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52134e+04 -1.54428e+04 -1.25951e+05 3.09679e+04 -9.49834e+04 Temperature Pressure (bar) Constr. rmsd 2.96223e+02 -4.41751e-01 1.84263e-04 DD step 19882999 load imb.: force 23.2% Step Time Lambda 19883000 397660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01714e+03 1.21006e+04 2.45112e+01 5.53702e+01 -9.13093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46535e+04 -1.53313e+04 -1.26097e+05 3.10535e+04 -9.50431e+04 Temperature Pressure (bar) Constr. rmsd 2.97041e+02 3.05429e+01 1.94588e-04 DD step 19883499 load imb.: force 22.2% Step Time Lambda 19883500 397670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13593e+03 1.23862e+04 3.20143e+01 5.08486e+01 -9.08566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53817e+04 -1.53452e+04 -1.25979e+05 3.12303e+04 -9.47482e+04 Temperature Pressure (bar) Constr. rmsd 2.98733e+02 2.22973e+01 1.89149e-04 DD step 19883999 load imb.: force 17.6% Step Time Lambda 19884000 397680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15883e+03 1.20736e+04 2.99435e+01 4.27590e+01 -9.13425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41752e+04 -1.50970e+04 -1.25309e+05 3.10964e+04 -9.42130e+04 Temperature Pressure (bar) Constr. rmsd 2.97453e+02 -9.26744e+01 1.94661e-04 DD step 19884499 load imb.: force 19.3% Step Time Lambda 19884500 397690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03062e+03 1.21176e+04 2.63783e+01 6.29251e+01 -9.16524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48741e+04 -1.51940e+04 -1.26483e+05 3.17211e+04 -9.47618e+04 Temperature Pressure (bar) Constr. rmsd 3.03428e+02 7.41908e+00 1.99068e-04 DD step 19884999 load imb.: force 20.4% Step Time Lambda 19885000 397700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91814e+03 1.21514e+04 3.07655e+01 8.66702e+01 -9.12211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51206e+04 -1.52567e+04 -1.26412e+05 3.16101e+04 -9.48015e+04 Temperature Pressure (bar) Constr. rmsd 3.02366e+02 -5.59766e+01 1.90089e-04 DD step 19885499 load imb.: force 23.4% Step Time Lambda 19885500 397710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11979e+03 1.22351e+04 3.80620e+01 6.82826e+01 -9.09907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51135e+04 -1.53456e+04 -1.25989e+05 3.15420e+04 -9.44466e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 1.09218e+02 1.99798e-04 DD step 19885999 load imb.: force 18.6% Step Time Lambda 19886000 397720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11119e+03 1.24094e+04 5.72148e+01 5.50048e+01 -9.15186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53650e+04 -1.54553e+04 -1.26706e+05 3.16618e+04 -9.50444e+04 Temperature Pressure (bar) Constr. rmsd 3.02860e+02 -6.93515e+01 1.91528e-04 DD step 19886499 load imb.: force 20.2% Step Time Lambda 19886500 397730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18863e+03 1.24320e+04 3.00297e+01 6.08106e+01 -9.13163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52403e+04 -1.52010e+04 -1.26046e+05 3.13198e+04 -9.47264e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 -1.73134e+01 1.95271e-04 DD step 19886999 load imb.: force 20.0% Step Time Lambda 19887000 397740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96236e+03 1.21667e+04 2.14792e+01 7.46913e+01 -9.15166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44472e+04 -1.51277e+04 -1.25866e+05 3.16489e+04 -9.42174e+04 Temperature Pressure (bar) Constr. rmsd 3.02737e+02 6.41255e+01 1.99210e-04 DD step 19887499 load imb.: force 21.8% Step Time Lambda 19887500 397750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01384e+03 1.22367e+04 2.06117e+01 8.34877e+01 -9.08287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54587e+04 -1.52833e+04 -1.26216e+05 3.13448e+04 -9.48712e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 -8.64471e+00 1.91946e-04 DD step 19887999 load imb.: force 18.3% Step Time Lambda 19888000 397760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18915e+03 1.21897e+04 2.91481e+01 6.17721e+01 -9.10456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48814e+04 -1.52678e+04 -1.25725e+05 3.11647e+04 -9.45603e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 4.13998e+01 1.93073e-04 DD step 19888499 load imb.: force 17.8% Step Time Lambda 19888500 397770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02452e+03 1.22668e+04 3.19453e+01 5.40180e+01 -9.10364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43149e+04 -1.52559e+04 -1.25230e+05 3.10919e+04 -9.41380e+04 Temperature Pressure (bar) Constr. rmsd 2.97409e+02 -1.40894e+02 1.88022e-04 DD step 19888999 load imb.: force 18.1% Step Time Lambda 19889000 397780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92908e+03 1.22863e+04 2.49644e+01 5.04782e+01 -9.06837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49024e+04 -1.50470e+04 -1.25342e+05 3.16049e+04 -9.37374e+04 Temperature Pressure (bar) Constr. rmsd 3.02316e+02 1.09451e+01 1.97513e-04 DD step 19889499 load imb.: force 19.7% Step Time Lambda 19889500 397790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18594e+03 1.22406e+04 3.50472e+01 7.44125e+01 -9.12975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51156e+04 -1.53024e+04 -1.26180e+05 3.11557e+04 -9.50239e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 2.95869e+01 1.88055e-04 DD step 19889999 load imb.: force 21.1% Step Time Lambda 19890000 397800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12326e+03 1.23334e+04 2.95248e+01 6.65186e+01 -9.13560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47337e+04 -1.52968e+04 -1.25834e+05 3.16428e+04 -9.41909e+04 Temperature Pressure (bar) Constr. rmsd 3.02679e+02 -2.45365e+01 1.92577e-04 DD step 19890499 load imb.: force 20.2% Step Time Lambda 19890500 397810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17687e+03 1.22843e+04 2.95252e+01 8.82785e+01 -9.15352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52971e+04 -1.52819e+04 -1.26535e+05 3.16173e+04 -9.49179e+04 Temperature Pressure (bar) Constr. rmsd 3.02435e+02 -2.61770e+01 2.11038e-04 DD step 19890999 load imb.: force 22.9% Step Time Lambda 19891000 397820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98767e+03 1.21609e+04 1.42149e+01 6.82708e+01 -9.10063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50710e+04 -1.52007e+04 -1.26047e+05 3.17665e+04 -9.42804e+04 Temperature Pressure (bar) Constr. rmsd 3.03862e+02 3.99264e+01 1.92148e-04 DD step 19891499 load imb.: force 18.7% Step Time Lambda 19891500 397830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15694e+03 1.21619e+04 2.42455e+01 7.71729e+01 -9.11181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46508e+04 -1.52132e+04 -1.25562e+05 3.13160e+04 -9.42459e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 2.90794e+01 2.01765e-04 DD step 19891999 load imb.: force 20.8% Step Time Lambda 19892000 397840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07529e+03 1.22193e+04 3.05500e+01 6.17994e+01 -9.13277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50267e+04 -1.52543e+04 -1.26222e+05 3.13632e+04 -9.48585e+04 Temperature Pressure (bar) Constr. rmsd 3.00005e+02 4.92807e+01 1.87745e-04 DD step 19892499 load imb.: force 22.1% Step Time Lambda 19892500 397850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14880e+03 1.21069e+04 2.37474e+01 7.69883e+01 -9.11867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45376e+04 -1.51970e+04 -1.25565e+05 3.13310e+04 -9.42339e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 4.08716e+01 1.95018e-04 DD step 19892999 load imb.: force 18.4% Step Time Lambda 19893000 397860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14617e+03 1.22105e+04 2.98867e+01 7.21901e+01 -9.14014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49064e+04 -1.53204e+04 -1.26169e+05 3.13689e+04 -9.48006e+04 Temperature Pressure (bar) Constr. rmsd 3.00058e+02 1.15987e+02 1.90270e-04 DD step 19893499 load imb.: force 18.9% Step Time Lambda 19893500 397870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12619e+03 1.23596e+04 3.19357e+01 4.99662e+01 -9.15846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52007e+04 -1.54434e+04 -1.26661e+05 3.12317e+04 -9.54293e+04 Temperature Pressure (bar) Constr. rmsd 2.98746e+02 -3.92609e+01 1.97977e-04 DD step 19893999 load imb.: force 17.9% Step Time Lambda 19894000 397880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05859e+03 1.24543e+04 2.85092e+01 5.61470e+01 -9.12929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58903e+04 -1.54496e+04 -1.27035e+05 3.06590e+04 -9.63761e+04 Temperature Pressure (bar) Constr. rmsd 2.93268e+02 -1.34906e+01 1.94493e-04 DD step 19894499 load imb.: force 21.0% Step Time Lambda 19894500 397890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05427e+03 1.21219e+04 2.86714e+01 4.12341e+01 -9.07929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46678e+04 -1.52301e+04 -1.25445e+05 3.14122e+04 -9.40325e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 1.24574e+01 2.05769e-04 DD step 19894999 load imb.: force 20.1% Step Time Lambda 19895000 397900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18678e+03 1.22024e+04 1.63807e+01 8.25212e+01 -9.08830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45090e+04 -1.54244e+04 -1.25328e+05 3.08427e+04 -9.44856e+04 Temperature Pressure (bar) Constr. rmsd 2.95025e+02 -1.45836e+01 1.81768e-04 DD step 19895499 load imb.: force 17.2% Step Time Lambda 19895500 397910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14282e+03 1.23512e+04 1.61235e+01 6.62559e+01 -9.05520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52395e+04 -1.53249e+04 -1.25540e+05 3.12533e+04 -9.42866e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 1.46996e+02 1.91737e-04 DD step 19895999 load imb.: force 17.1% Step Time Lambda 19896000 397920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18180e+03 1.20377e+04 2.13472e+01 5.90460e+01 -9.17359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40613e+04 -1.53404e+04 -1.25838e+05 3.15480e+04 -9.42896e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 -4.00225e+01 1.90838e-04 DD step 19896499 load imb.: force 16.5% Step Time Lambda 19896500 397930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19995e+03 1.22073e+04 2.07710e+01 6.84977e+01 -9.16305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44549e+04 -1.53230e+04 -1.25912e+05 3.12917e+04 -9.46202e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 -7.68654e+01 2.02579e-04 DD step 19896999 load imb.: force 17.8% Step Time Lambda 19897000 397940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91836e+03 1.22050e+04 2.83859e+01 6.92417e+01 -9.09275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52844e+04 -1.52647e+04 -1.26256e+05 3.14270e+04 -9.48286e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 1.34934e+01 1.97341e-04 DD step 19897499 load imb.: force 21.7% Step Time Lambda 19897500 397950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08596e+03 1.20125e+04 3.96986e+01 8.31569e+01 -9.15563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39829e+04 -1.51857e+04 -1.25504e+05 3.14953e+04 -9.40084e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 5.50368e+01 1.88721e-04 DD step 19897999 load imb.: force 23.6% Step Time Lambda 19898000 397960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07728e+03 1.21910e+04 2.56516e+01 6.14214e+01 -9.13410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47575e+04 -1.52909e+04 -1.26034e+05 3.16537e+04 -9.43802e+04 Temperature Pressure (bar) Constr. rmsd 3.02783e+02 -1.34501e+00 2.03316e-04 DD step 19898499 load imb.: force 19.6% Step Time Lambda 19898500 397970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03484e+03 1.22941e+04 4.22307e+01 6.59096e+01 -9.09957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42878e+04 -1.53445e+04 -1.25191e+05 3.10435e+04 -9.41474e+04 Temperature Pressure (bar) Constr. rmsd 2.96946e+02 -1.52390e+02 1.97236e-04 DD step 19898999 load imb.: force 20.9% Step Time Lambda 19899000 397980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00795e+03 1.22208e+04 2.68275e+01 3.75193e+01 -9.12157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49371e+04 -1.53537e+04 -1.26213e+05 3.09472e+04 -9.52662e+04 Temperature Pressure (bar) Constr. rmsd 2.96025e+02 -5.31691e+01 1.94409e-04 DD step 19899499 load imb.: force 20.0% Step Time Lambda 19899500 397990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06974e+03 1.22127e+04 2.59905e+01 5.88823e+01 -9.13620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47998e+04 -1.53041e+04 -1.26099e+05 3.15028e+04 -9.45957e+04 Temperature Pressure (bar) Constr. rmsd 3.01340e+02 6.20249e+01 1.96886e-04 DD step 19899999 load imb.: force 19.3% Step Time Lambda 19900000 398000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95713e+03 1.21250e+04 2.19456e+01 6.11175e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49735e+04 -1.53062e+04 -1.26399e+05 3.18284e+04 -9.45706e+04 Temperature Pressure (bar) Constr. rmsd 3.04454e+02 -1.88415e+01 1.85879e-04 DD step 19900499 load imb.: force 16.9% Step Time Lambda 19900500 398010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07823e+03 1.24108e+04 2.52208e+01 7.46631e+01 -9.12153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45356e+04 -1.52232e+04 -1.25385e+05 3.11075e+04 -9.42777e+04 Temperature Pressure (bar) Constr. rmsd 2.97559e+02 -4.92051e+01 1.90059e-04 DD step 19900999 load imb.: force 18.3% Step Time Lambda 19901000 398020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12752e+03 1.19946e+04 1.49512e+01 6.20674e+01 -9.09854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43043e+04 -1.52516e+04 -1.25342e+05 3.15272e+04 -9.38150e+04 Temperature Pressure (bar) Constr. rmsd 3.01573e+02 -1.17482e+01 1.92283e-04 DD step 19901499 load imb.: force 20.0% Step Time Lambda 19901500 398030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15831e+03 1.23104e+04 2.50438e+01 5.28535e+01 -9.16654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48718e+04 -1.53499e+04 -1.26341e+05 3.17020e+04 -9.46385e+04 Temperature Pressure (bar) Constr. rmsd 3.03245e+02 2.14457e+01 1.94580e-04 DD step 19901999 load imb.: force 20.3% Step Time Lambda 19902000 398040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15761e+03 1.22887e+04 3.68447e+01 6.44087e+01 -9.10628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48596e+04 -1.52979e+04 -1.25673e+05 3.15362e+04 -9.41365e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 6.19813e+01 1.85258e-04 DD step 19902499 load imb.: force 17.8% Step Time Lambda 19902500 398050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02503e+03 1.23359e+04 2.60866e+01 7.18679e+01 -9.13423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51555e+04 -1.52335e+04 -1.26272e+05 3.12923e+04 -9.49801e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 -2.58408e+01 1.98618e-04 DD step 19902999 load imb.: force 16.8% Step Time Lambda 19903000 398060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17542e+03 1.21657e+04 3.46719e+01 6.82367e+01 -9.11866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49434e+04 -1.53954e+04 -1.26081e+05 3.11329e+04 -9.49484e+04 Temperature Pressure (bar) Constr. rmsd 2.97801e+02 -9.19032e+01 1.93635e-04 DD step 19903499 load imb.: force 19.3% Step Time Lambda 19903500 398070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35145e+03 1.22558e+04 3.77989e+01 4.44106e+01 -9.10876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48890e+04 -1.53611e+04 -1.25648e+05 3.16080e+04 -9.40402e+04 Temperature Pressure (bar) Constr. rmsd 3.02346e+02 -2.31404e+01 2.01934e-04 DD step 19903999 load imb.: force 18.3% Step Time Lambda 19904000 398080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02317e+03 1.24317e+04 3.54865e+01 8.03794e+01 -9.05879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49486e+04 -1.53052e+04 -1.25271e+05 3.15936e+04 -9.36774e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 7.03686e+00 1.98974e-04 DD step 19904499 load imb.: force 17.5% Step Time Lambda 19904500 398090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06620e+03 1.21545e+04 4.35401e+01 6.80629e+01 -9.15162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48677e+04 -1.51464e+04 -1.26198e+05 3.12595e+04 -9.49385e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 -6.08899e+00 1.95102e-04 DD step 19904999 load imb.: force 16.8% Step Time Lambda 19905000 398100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92749e+03 1.22560e+04 2.04714e+01 7.06605e+01 -9.10289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42646e+04 -1.52044e+04 -1.25223e+05 3.15091e+04 -9.37142e+04 Temperature Pressure (bar) Constr. rmsd 3.01400e+02 9.76765e+00 1.95638e-04 DD step 19905499 load imb.: force 24.0% Step Time Lambda 19905500 398110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04714e+03 1.22213e+04 3.06325e+01 4.05623e+01 -9.07743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42998e+04 -1.52248e+04 -1.24959e+05 3.12030e+04 -9.37563e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 -3.69267e+01 2.16788e-04 DD step 19905999 load imb.: force 17.8% Step Time Lambda 19906000 398120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00450e+03 1.22400e+04 2.69812e+01 4.50558e+01 -9.12103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48061e+04 -1.52412e+04 -1.25941e+05 3.15431e+04 -9.43980e+04 Temperature Pressure (bar) Constr. rmsd 3.01725e+02 2.46718e+01 1.89861e-04 DD step 19906499 load imb.: force 19.8% Step Time Lambda 19906500 398130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03125e+03 1.24336e+04 2.30712e+01 5.31982e+01 -9.11674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52304e+04 -1.54316e+04 -1.26288e+05 3.16014e+04 -9.46869e+04 Temperature Pressure (bar) Constr. rmsd 3.02283e+02 5.14087e+01 2.03299e-04 DD step 19906999 load imb.: force 20.4% Step Time Lambda 19907000 398140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19097e+03 1.21616e+04 2.42363e+01 5.27724e+01 -9.13088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45532e+04 -1.53685e+04 -1.25801e+05 3.17103e+04 -9.40906e+04 Temperature Pressure (bar) Constr. rmsd 3.03324e+02 -5.44232e+01 2.01789e-04 DD step 19907499 load imb.: force 20.2% Step Time Lambda 19907500 398150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11120e+03 1.24774e+04 2.33173e+01 5.90515e+01 -9.12018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53937e+04 -1.54453e+04 -1.26370e+05 3.12591e+04 -9.51107e+04 Temperature Pressure (bar) Constr. rmsd 2.99009e+02 -2.16868e+01 1.95698e-04 DD step 19907999 load imb.: force 21.0% Step Time Lambda 19908000 398160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87166e+03 1.23000e+04 2.38819e+01 6.69893e+01 -9.10654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45052e+04 -1.52243e+04 -1.25532e+05 3.12627e+04 -9.42696e+04 Temperature Pressure (bar) Constr. rmsd 2.99043e+02 -3.88452e+01 1.91081e-04 DD step 19908499 load imb.: force 20.5% Step Time Lambda 19908500 398170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00183e+03 1.21546e+04 3.35992e+01 5.26610e+01 -9.08696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45539e+04 -1.51793e+04 -1.25360e+05 3.14307e+04 -9.39293e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 -8.60426e+01 1.94715e-04 DD step 19908999 load imb.: force 19.5% Step Time Lambda 19909000 398180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12604e+03 1.22233e+04 1.97935e+01 7.60552e+01 -9.13864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47747e+04 -1.53832e+04 -1.26099e+05 3.17149e+04 -9.43841e+04 Temperature Pressure (bar) Constr. rmsd 3.03368e+02 4.74147e+01 1.90428e-04 DD step 19909499 load imb.: force 18.8% Step Time Lambda 19909500 398190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99004e+03 1.21918e+04 2.24533e+01 5.77288e+01 -9.11148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50823e+04 -1.51429e+04 -1.26078e+05 3.11954e+04 -9.48825e+04 Temperature Pressure (bar) Constr. rmsd 2.98400e+02 1.28699e+02 2.01802e-04 DD step 19909999 load imb.: force 24.0% Step Time Lambda 19910000 398200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18090e+03 1.25057e+04 2.78173e+01 8.14819e+01 -9.10687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53764e+04 -1.56167e+04 -1.26266e+05 3.18359e+04 -9.44300e+04 Temperature Pressure (bar) Constr. rmsd 3.04526e+02 -2.78457e+01 1.98427e-04 DD step 19910499 load imb.: force 19.2% Step Time Lambda 19910500 398210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02255e+03 1.21163e+04 3.12519e+01 7.11150e+01 -9.08729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49281e+04 -1.52751e+04 -1.25835e+05 3.10865e+04 -9.47484e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 7.57958e+01 1.95436e-04 DD step 19910999 load imb.: force 16.8% Step Time Lambda 19911000 398220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04461e+03 1.21856e+04 1.88597e+01 5.74629e+01 -9.10144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45631e+04 -1.52959e+04 -1.25567e+05 3.11782e+04 -9.43887e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 -3.76034e+01 1.99317e-04 DD step 19911499 load imb.: force 17.9% Step Time Lambda 19911500 398230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25256e+03 1.23388e+04 3.38448e+01 4.38833e+01 -9.13173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53676e+04 -1.53355e+04 -1.26351e+05 3.11797e+04 -9.51716e+04 Temperature Pressure (bar) Constr. rmsd 2.98249e+02 1.26120e+02 1.98369e-04 DD step 19911999 load imb.: force 19.9% Step Time Lambda 19912000 398240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03894e+03 1.21657e+04 3.21197e+01 4.10919e+01 -9.07453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46623e+04 -1.52286e+04 -1.25358e+05 3.16993e+04 -9.36591e+04 Temperature Pressure (bar) Constr. rmsd 3.03219e+02 -2.79131e+01 1.89732e-04 DD step 19912499 load imb.: force 19.5% Step Time Lambda 19912500 398250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02155e+03 1.19493e+04 2.84648e+01 5.64837e+01 -9.10757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38037e+04 -1.52259e+04 -1.25049e+05 3.13681e+04 -9.36814e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 -3.13197e+01 2.00258e-04 DD step 19912999 load imb.: force 18.2% Step Time Lambda 19913000 398260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09698e+03 1.24932e+04 2.75061e+01 6.41083e+01 -9.09489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54588e+04 -1.53048e+04 -1.26031e+05 3.13063e+04 -9.47244e+04 Temperature Pressure (bar) Constr. rmsd 2.99460e+02 2.26283e+01 1.85315e-04 DD step 19913499 load imb.: force 20.1% Step Time Lambda 19913500 398270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04971e+03 1.21891e+04 2.76982e+01 7.01381e+01 -9.13254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47994e+04 -1.52852e+04 -1.26073e+05 3.13055e+04 -9.47679e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 -1.08844e+01 1.96040e-04 DD step 19913999 load imb.: force 20.2% Step Time Lambda 19914000 398280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95416e+03 1.22303e+04 2.83861e+01 6.11507e+01 -9.08610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47269e+04 -1.51364e+04 -1.25450e+05 3.15092e+04 -9.39411e+04 Temperature Pressure (bar) Constr. rmsd 3.01401e+02 -1.57208e+01 1.99253e-04 DD step 19914499 load imb.: force 20.0% Step Time Lambda 19914500 398290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00840e+03 1.22193e+04 5.19748e+01 6.99064e+01 -9.10587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48378e+04 -1.51659e+04 -1.25713e+05 3.17198e+04 -9.39932e+04 Temperature Pressure (bar) Constr. rmsd 3.03415e+02 1.00603e+02 2.04946e-04 DD step 19914999 load imb.: force 21.0% Step Time Lambda 19915000 398300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13000e+03 1.21070e+04 1.94071e+01 8.69756e+01 -9.09118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45446e+04 -1.51045e+04 -1.25218e+05 3.16715e+04 -9.35461e+04 Temperature Pressure (bar) Constr. rmsd 3.02953e+02 -4.84715e+01 2.02102e-04 DD step 19915499 load imb.: force 19.8% Step Time Lambda 19915500 398310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07604e+03 1.21903e+04 3.39655e+01 6.71821e+01 -9.11518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49282e+04 -1.53610e+04 -1.26073e+05 3.17506e+04 -9.43228e+04 Temperature Pressure (bar) Constr. rmsd 3.03710e+02 -4.39148e+01 2.00649e-04 DD step 19915999 load imb.: force 19.5% Step Time Lambda 19916000 398320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33345e+03 1.24851e+04 2.27662e+01 8.60580e+01 -9.16647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53026e+04 -1.54451e+04 -1.26485e+05 3.13963e+04 -9.50886e+04 Temperature Pressure (bar) Constr. rmsd 3.00321e+02 -1.35068e+02 2.05644e-04 DD step 19916499 load imb.: force 23.3% Step Time Lambda 19916500 398330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10847e+03 1.22053e+04 1.93160e+01 6.50446e+01 -9.16211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44888e+04 -1.51670e+04 -1.25879e+05 3.16462e+04 -9.42326e+04 Temperature Pressure (bar) Constr. rmsd 3.02711e+02 -5.40738e-01 1.88626e-04 DD step 19916999 load imb.: force 16.7% Step Time Lambda 19917000 398340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90848e+03 1.24094e+04 2.95095e+01 5.98029e+01 -9.13217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49632e+04 -1.51980e+04 -1.26076e+05 3.14044e+04 -9.46713e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 1.27136e+01 1.98249e-04 DD step 19917499 load imb.: force 18.0% Step Time Lambda 19917500 398350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95975e+03 1.21788e+04 2.37175e+01 7.02875e+01 -9.11185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50893e+04 -1.51596e+04 -1.26135e+05 3.13581e+04 -9.47767e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 5.50583e+01 1.93689e-04 DD step 19917999 load imb.: force 21.1% Step Time Lambda 19918000 398360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92233e+03 1.22273e+04 3.33516e+01 6.57741e+01 -9.10757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44763e+04 -1.52692e+04 -1.25572e+05 3.15798e+04 -9.39926e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 -6.74085e+01 1.97107e-04 DD step 19918499 load imb.: force 21.2% Step Time Lambda 19918500 398370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89544e+03 1.23490e+04 1.94538e+01 6.62944e+01 -9.14736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52589e+04 -1.53269e+04 -1.26729e+05 3.11694e+04 -9.55598e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 1.94879e+01 1.83074e-04 DD step 19918999 load imb.: force 19.2% Step Time Lambda 19919000 398380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24518e+03 1.23825e+04 2.69967e+01 7.18488e+01 -9.10101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50238e+04 -1.54970e+04 -1.25804e+05 3.15177e+04 -9.42866e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 -9.42260e+00 1.99419e-04 DD step 19919499 load imb.: force 20.6% Step Time Lambda 19919500 398390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99120e+03 1.22805e+04 2.91726e+01 5.55021e+01 -9.15915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48807e+04 -1.53327e+04 -1.26448e+05 3.13931e+04 -9.50554e+04 Temperature Pressure (bar) Constr. rmsd 3.00290e+02 1.97831e+01 2.03855e-04 DD step 19919999 load imb.: force 21.1% Step Time Lambda 19920000 398400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99838e+03 1.19154e+04 4.08077e+01 5.61748e+01 -9.12260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38799e+04 -1.49227e+04 -1.25018e+05 3.14880e+04 -9.35298e+04 Temperature Pressure (bar) Constr. rmsd 3.01198e+02 5.75562e+01 2.00164e-04 DD step 19920499 load imb.: force 18.2% Step Time Lambda 19920500 398410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99772e+03 1.22609e+04 2.98296e+01 5.21838e+01 -9.13274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46190e+04 -1.52697e+04 -1.25875e+05 3.12969e+04 -9.45785e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 -7.68466e+00 1.95239e-04 DD step 19920999 load imb.: force 17.0% Step Time Lambda 19921000 398420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16815e+03 1.22856e+04 3.14757e+01 5.13024e+01 -9.16046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42571e+04 -1.53222e+04 -1.25647e+05 3.11968e+04 -9.44506e+04 Temperature Pressure (bar) Constr. rmsd 2.98412e+02 1.22538e+01 1.81614e-04 DD step 19921499 load imb.: force 19.8% Step Time Lambda 19921500 398430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03281e+03 1.21716e+04 1.57124e+01 3.54192e+01 -9.07363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40439e+04 -1.52354e+04 -1.24760e+05 3.14486e+04 -9.33115e+04 Temperature Pressure (bar) Constr. rmsd 3.00821e+02 -9.52788e+01 1.88671e-04 DD step 19921999 load imb.: force 18.8% Step Time Lambda 19922000 398440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11725e+03 1.21567e+04 1.63862e+01 6.43978e+01 -9.14308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47176e+04 -1.51302e+04 -1.25924e+05 3.07691e+04 -9.51547e+04 Temperature Pressure (bar) Constr. rmsd 2.94322e+02 -3.33072e+01 1.86904e-04 DD step 19922499 load imb.: force 19.8% Step Time Lambda 19922500 398450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09921e+03 1.22976e+04 3.09131e+01 6.00833e+01 -9.10575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49915e+04 -1.53621e+04 -1.25923e+05 3.17672e+04 -9.41561e+04 Temperature Pressure (bar) Constr. rmsd 3.03868e+02 -6.15602e+01 2.11083e-04 DD step 19922999 load imb.: force 20.2% Step Time Lambda 19923000 398460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10098e+03 1.23240e+04 2.09755e+01 5.75184e+01 -9.14099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43116e+04 -1.53032e+04 -1.25521e+05 3.15111e+04 -9.40101e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 5.00685e+01 2.10983e-04 DD step 19923499 load imb.: force 18.0% Step Time Lambda 19923500 398470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07515e+03 1.22559e+04 1.22298e+01 5.83830e+01 -9.11937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50282e+04 -1.52786e+04 -1.26099e+05 3.15349e+04 -9.45640e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 -6.37806e+00 1.91403e-04 DD step 19923999 load imb.: force 24.3% Step Time Lambda 19924000 398480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01357e+03 1.23351e+04 2.22694e+01 4.65752e+01 -9.07149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47839e+04 -1.52734e+04 -1.25355e+05 3.10747e+04 -9.42800e+04 Temperature Pressure (bar) Constr. rmsd 2.97244e+02 1.54921e+01 2.03534e-04 DD step 19924499 load imb.: force 19.3% Step Time Lambda 19924500 398490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99844e+03 1.23877e+04 5.67117e+01 6.04418e+01 -9.16024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51702e+04 -1.53096e+04 -1.26579e+05 3.13629e+04 -9.52162e+04 Temperature Pressure (bar) Constr. rmsd 3.00001e+02 4.85875e+01 1.91085e-04 DD step 19924999 load imb.: force 22.2% Step Time Lambda 19925000 398500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99909e+03 1.22573e+04 1.93824e+01 6.34201e+01 -9.14096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44532e+04 -1.52596e+04 -1.25783e+05 3.11902e+04 -9.45930e+04 Temperature Pressure (bar) Constr. rmsd 2.98349e+02 -8.77620e+01 1.93585e-04 DD step 19925499 load imb.: force 20.3% Step Time Lambda 19925500 398510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89041e+03 1.24606e+04 4.48085e+01 6.99213e+01 -9.09533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54385e+04 -1.53436e+04 -1.26270e+05 3.16899e+04 -9.45797e+04 Temperature Pressure (bar) Constr. rmsd 3.03129e+02 3.34122e+01 2.05143e-04 DD step 19925999 load imb.: force 19.0% Step Time Lambda 19926000 398520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93250e+03 1.23117e+04 3.09326e+01 5.09173e+01 -9.14512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49597e+04 -1.52528e+04 -1.26338e+05 3.12836e+04 -9.50541e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 1.39041e+01 1.92280e-04 DD step 19926499 load imb.: force 20.1% Step Time Lambda 19926500 398530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10433e+03 1.21012e+04 2.67669e+01 6.15900e+01 -9.12402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53772e+04 -1.52356e+04 -1.26559e+05 3.14014e+04 -9.51576e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 2.95397e+01 1.94177e-04 DD step 19926999 load imb.: force 18.7% Step Time Lambda 19927000 398540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03516e+03 1.23811e+04 2.55791e+01 6.26956e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49752e+04 -1.53747e+04 -1.26003e+05 3.14782e+04 -9.45247e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 -2.83326e+01 1.99394e-04 DD step 19927499 load imb.: force 17.8% Step Time Lambda 19927500 398550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17936e+03 1.21809e+04 2.69846e+01 5.60338e+01 -9.16447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44720e+04 -1.53493e+04 -1.26023e+05 3.10594e+04 -9.49632e+04 Temperature Pressure (bar) Constr. rmsd 2.97099e+02 -7.42584e+00 2.02927e-04 DD step 19927999 load imb.: force 16.7% Step Time Lambda 19928000 398560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09280e+03 1.24301e+04 2.80807e+01 5.71834e+01 -9.11727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50915e+04 -1.52676e+04 -1.25924e+05 3.13972e+04 -9.45265e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 4.21878e+01 2.08841e-04 DD step 19928499 load imb.: force 18.3% Step Time Lambda 19928500 398570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90536e+03 1.24934e+04 2.44582e+01 6.47875e+01 -9.05799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49650e+04 -1.53267e+04 -1.25384e+05 3.14437e+04 -9.39399e+04 Temperature Pressure (bar) Constr. rmsd 3.00774e+02 4.04413e+01 1.91719e-04 DD step 19928999 load imb.: force 23.3% Step Time Lambda 19929000 398580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91328e+03 1.24703e+04 4.49339e+01 4.77735e+01 -9.11211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47199e+04 -1.52560e+04 -1.25621e+05 3.07140e+04 -9.49066e+04 Temperature Pressure (bar) Constr. rmsd 2.93794e+02 7.98549e+01 1.88733e-04 DD step 19929499 load imb.: force 19.5% Step Time Lambda 19929500 398590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11144e+03 1.23896e+04 3.19712e+01 4.15901e+01 -9.09813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43962e+04 -1.53482e+04 -1.25151e+05 3.17779e+04 -9.33732e+04 Temperature Pressure (bar) Constr. rmsd 3.03971e+02 -7.10927e+00 1.89685e-04 DD step 19929999 load imb.: force 20.0% Step Time Lambda 19930000 398600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03956e+03 1.21683e+04 4.25767e+01 6.10142e+01 -9.09938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43486e+04 -1.51428e+04 -1.25174e+05 3.11648e+04 -9.40090e+04 Temperature Pressure (bar) Constr. rmsd 2.98107e+02 -4.40400e+00 1.94058e-04 DD step 19930499 load imb.: force 23.6% Step Time Lambda 19930500 398610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13246e+03 1.21139e+04 3.38642e+01 5.24123e+01 -9.10734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39977e+04 -1.51969e+04 -1.24935e+05 3.20094e+04 -9.29259e+04 Temperature Pressure (bar) Constr. rmsd 3.06185e+02 1.28110e+00 1.85129e-04 DD step 19930999 load imb.: force 22.2% Step Time Lambda 19931000 398620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03177e+03 1.21471e+04 3.17842e+01 6.82444e+01 -9.14631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43578e+04 -1.51401e+04 -1.25682e+05 3.16548e+04 -9.40273e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 -6.09424e+01 2.02632e-04 DD step 19931499 load imb.: force 20.3% Step Time Lambda 19931500 398630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07537e+03 1.23984e+04 5.06977e+01 6.37605e+01 -9.11017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42233e+04 -1.52081e+04 -1.24945e+05 3.13274e+04 -9.36174e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 -3.51490e+01 2.01425e-04 DD step 19931999 load imb.: force 18.3% Step Time Lambda 19932000 398640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95111e+03 1.21545e+04 2.67810e+01 8.93541e+01 -9.07963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47726e+04 -1.50754e+04 -1.25423e+05 3.18873e+04 -9.35353e+04 Temperature Pressure (bar) Constr. rmsd 3.05018e+02 1.84905e+01 1.88319e-04 DD step 19932499 load imb.: force 19.3% Step Time Lambda 19932500 398650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06534e+03 1.23736e+04 3.18803e+01 4.87602e+01 -9.20139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42033e+04 -1.53034e+04 -1.26001e+05 3.12250e+04 -9.47760e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 -1.40614e+02 1.94204e-04 DD step 19932999 load imb.: force 20.5% Step Time Lambda 19933000 398660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15957e+03 1.22776e+04 4.46400e+01 7.38387e+01 -9.14576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51090e+04 -1.53706e+04 -1.26382e+05 3.11768e+04 -9.52048e+04 Temperature Pressure (bar) Constr. rmsd 2.98221e+02 5.33267e+01 1.91988e-04 DD step 19933499 load imb.: force 24.0% Step Time Lambda 19933500 398670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11758e+03 1.23304e+04 3.23606e+01 7.00434e+01 -9.13342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47642e+04 -1.54354e+04 -1.25983e+05 3.17753e+04 -9.42081e+04 Temperature Pressure (bar) Constr. rmsd 3.03946e+02 -1.22613e+01 2.12826e-04 DD step 19933999 load imb.: force 18.2% Step Time Lambda 19934000 398680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25864e+03 1.23422e+04 2.77177e+01 6.66019e+01 -9.12381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48647e+04 -1.53372e+04 -1.25745e+05 3.18495e+04 -9.38954e+04 Temperature Pressure (bar) Constr. rmsd 3.04656e+02 1.28277e+02 1.96999e-04 DD step 19934499 load imb.: force 20.3% Step Time Lambda 19934500 398690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23811e+03 1.23159e+04 2.41191e+01 6.46865e+01 -9.18237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39922e+04 -1.52594e+04 -1.25432e+05 3.16027e+04 -9.38298e+04 Temperature Pressure (bar) Constr. rmsd 3.02295e+02 -6.67591e+01 1.93763e-04 DD step 19934999 load imb.: force 20.9% Step Time Lambda 19935000 398700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99399e+03 1.24187e+04 2.85706e+01 4.94988e+01 -9.16884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50713e+04 -1.53324e+04 -1.26601e+05 3.11397e+04 -9.54616e+04 Temperature Pressure (bar) Constr. rmsd 2.97866e+02 -2.05352e+01 2.02634e-04 DD step 19935499 load imb.: force 16.6% Step Time Lambda 19935500 398710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27909e+03 1.22133e+04 2.39537e+01 4.80873e+01 -9.15215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47103e+04 -1.52077e+04 -1.25875e+05 3.10855e+04 -9.47896e+04 Temperature Pressure (bar) Constr. rmsd 2.97348e+02 -5.90240e+01 1.93298e-04 DD step 19935999 load imb.: force 17.5% Step Time Lambda 19936000 398720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08775e+03 1.21696e+04 3.13402e+01 7.14154e+01 -9.08673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45976e+04 -1.53200e+04 -1.25425e+05 3.12302e+04 -9.41946e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 5.51822e+01 1.98282e-04 DD step 19936499 load imb.: force 20.1% Step Time Lambda 19936500 398730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95631e+03 1.22970e+04 2.25965e+01 8.29141e+01 -9.09764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41886e+04 -1.53579e+04 -1.25164e+05 3.11427e+04 -9.40213e+04 Temperature Pressure (bar) Constr. rmsd 2.97895e+02 -8.33976e+00 1.86571e-04 DD step 19936999 load imb.: force 17.5% Step Time Lambda 19937000 398740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96847e+03 1.24264e+04 1.81301e+01 6.66995e+01 -9.09213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59205e+04 -1.54787e+04 -1.26841e+05 3.16952e+04 -9.51455e+04 Temperature Pressure (bar) Constr. rmsd 3.03180e+02 9.41751e-01 1.88797e-04 DD step 19937499 load imb.: force 18.0% Step Time Lambda 19937500 398750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28118e+03 1.22315e+04 3.41024e+01 6.02570e+01 -9.07119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44138e+04 -1.53483e+04 -1.24867e+05 3.13523e+04 -9.35146e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 4.24898e+01 2.01169e-04 DD step 19937999 load imb.: force 16.9% Step Time Lambda 19938000 398760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14012e+03 1.23454e+04 1.53282e+01 6.70953e+01 -9.10728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46042e+04 -1.52433e+04 -1.25352e+05 3.18079e+04 -9.35444e+04 Temperature Pressure (bar) Constr. rmsd 3.04258e+02 -6.25118e+01 2.02536e-04 DD step 19938499 load imb.: force 21.1% Step Time Lambda 19938500 398770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12423e+03 1.22316e+04 2.45740e+01 5.49778e+01 -9.14566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48690e+04 -1.51938e+04 -1.26084e+05 3.14807e+04 -9.46033e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 2.55542e+01 1.95065e-04 DD step 19938999 load imb.: force 18.5% Step Time Lambda 19939000 398780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05671e+03 1.23314e+04 2.94001e+01 6.66084e+01 -9.05867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51395e+04 -1.53343e+04 -1.25576e+05 3.16409e+04 -9.39355e+04 Temperature Pressure (bar) Constr. rmsd 3.02661e+02 4.32596e+01 1.86698e-04 DD step 19939499 load imb.: force 18.3% Step Time Lambda 19939500 398790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29776e+03 1.22543e+04 3.08191e+01 6.83412e+01 -9.18827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44870e+04 -1.53591e+04 -1.26078e+05 3.15414e+04 -9.45361e+04 Temperature Pressure (bar) Constr. rmsd 3.01709e+02 -4.26781e+01 2.07785e-04 DD step 19939999 load imb.: force 21.0% Step Time Lambda 19940000 398800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15038e+03 1.22026e+04 4.90769e+01 7.43494e+01 -9.10265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53438e+04 -1.52354e+04 -1.26129e+05 3.15046e+04 -9.46246e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 3.23995e+00 1.85990e-04 DD step 19940499 load imb.: force 17.5% Step Time Lambda 19940500 398810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05747e+03 1.21675e+04 3.78329e+01 5.53621e+01 -9.15919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46669e+04 -1.51700e+04 -1.26111e+05 3.17181e+04 -9.43926e+04 Temperature Pressure (bar) Constr. rmsd 3.03399e+02 5.48651e+01 2.10143e-04 DD step 19940999 load imb.: force 18.5% Step Time Lambda 19941000 398820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07152e+03 1.24077e+04 3.40640e+01 7.32173e+01 -9.12742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54367e+04 -1.54190e+04 -1.26543e+05 3.14976e+04 -9.50459e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 -5.71711e+01 1.98714e-04 DD step 19941499 load imb.: force 21.0% Step Time Lambda 19941500 398830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91849e+03 1.22939e+04 3.21626e+01 5.36538e+01 -9.06462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49274e+04 -1.53190e+04 -1.25594e+05 3.10936e+04 -9.45007e+04 Temperature Pressure (bar) Constr. rmsd 2.97426e+02 -1.67474e+01 1.86535e-04 DD step 19941999 load imb.: force 19.8% Step Time Lambda 19942000 398840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93218e+03 1.23176e+04 3.00105e+01 7.03278e+01 -9.10475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50319e+04 -1.51964e+04 -1.25926e+05 3.15899e+04 -9.43358e+04 Temperature Pressure (bar) Constr. rmsd 3.02173e+02 1.85023e+01 1.96773e-04 DD step 19942499 load imb.: force 18.0% Step Time Lambda 19942500 398850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13199e+03 1.21732e+04 2.36417e+01 5.48997e+01 -9.09298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49018e+04 -1.51428e+04 -1.25591e+05 3.13241e+04 -9.42667e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 -5.54565e+01 1.89325e-04 DD step 19942999 load imb.: force 19.0% Step Time Lambda 19943000 398860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22484e+03 1.23075e+04 3.69927e+01 7.73925e+01 -9.06134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49398e+04 -1.53781e+04 -1.25285e+05 3.11393e+04 -9.41452e+04 Temperature Pressure (bar) Constr. rmsd 2.97862e+02 2.84663e+01 1.93417e-04 DD step 19943499 load imb.: force 18.5% Step Time Lambda 19943500 398870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15620e+03 1.21430e+04 2.69217e+01 5.79971e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48581e+04 -1.52575e+04 -1.26099e+05 3.12931e+04 -9.48057e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 6.87286e+01 1.88420e-04 DD step 19943999 load imb.: force 19.2% Step Time Lambda 19944000 398880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19884e+03 1.21420e+04 4.54933e+01 7.59805e+01 -9.18282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44430e+04 -1.52655e+04 -1.26074e+05 3.13479e+04 -9.47265e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 3.38237e+01 2.06364e-04 DD step 19944499 load imb.: force 25.9% Step Time Lambda 19944500 398890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29591e+03 1.23101e+04 3.92482e+01 8.98418e+01 -9.15198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48287e+04 -1.54063e+04 -1.26020e+05 3.15211e+04 -9.44986e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 4.69523e+01 2.02220e-04 DD step 19944999 load imb.: force 17.9% Step Time Lambda 19945000 398900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20973e+03 1.22956e+04 2.68495e+01 6.39907e+01 -9.08015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52496e+04 -1.54360e+04 -1.25891e+05 3.10180e+04 -9.48728e+04 Temperature Pressure (bar) Constr. rmsd 2.96703e+02 3.15251e+01 1.98625e-04 DD step 19945499 load imb.: force 18.7% Step Time Lambda 19945500 398910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05808e+03 1.21551e+04 2.36015e+01 5.38559e+01 -9.08237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46880e+04 -1.52014e+04 -1.25422e+05 3.12146e+04 -9.42078e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 3.86124e+01 1.92994e-04 DD step 19945999 load imb.: force 19.3% Step Time Lambda 19946000 398920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05235e+03 1.21297e+04 3.69919e+01 5.85988e+01 -9.06096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50054e+04 -1.51032e+04 -1.25441e+05 3.11809e+04 -9.42597e+04 Temperature Pressure (bar) Constr. rmsd 2.98260e+02 7.25108e+01 1.93308e-04 DD step 19946499 load imb.: force 21.0% Step Time Lambda 19946500 398930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01258e+03 1.22433e+04 2.78284e+01 6.02462e+01 -9.11731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45697e+04 -1.51737e+04 -1.25573e+05 3.11689e+04 -9.44037e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 -2.08614e+01 2.01742e-04 DD step 19946999 load imb.: force 17.9% Step Time Lambda 19947000 398940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02821e+03 1.20826e+04 3.65973e+01 5.84761e+01 -9.20008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41468e+04 -1.51269e+04 -1.26069e+05 3.14251e+04 -9.46436e+04 Temperature Pressure (bar) Constr. rmsd 3.00596e+02 5.96926e+00 1.94223e-04 DD step 19947499 load imb.: force 19.7% Step Time Lambda 19947500 398950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14612e+03 1.20485e+04 2.61025e+01 8.09565e+01 -9.13544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44131e+04 -1.52868e+04 -1.25753e+05 3.10481e+04 -9.47045e+04 Temperature Pressure (bar) Constr. rmsd 2.96990e+02 -3.74044e+01 1.96003e-04 DD step 19947999 load imb.: force 19.7% Step Time Lambda 19948000 398960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00064e+03 1.22567e+04 3.02056e+01 5.61472e+01 -9.13228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52464e+04 -1.54395e+04 -1.26665e+05 3.15730e+04 -9.50921e+04 Temperature Pressure (bar) Constr. rmsd 3.02011e+02 7.24919e+00 1.87757e-04 DD step 19948499 load imb.: force 21.5% Step Time Lambda 19948500 398970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03876e+03 1.21677e+04 3.56035e+01 4.96683e+01 -9.18157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42774e+04 -1.51515e+04 -1.25953e+05 3.12885e+04 -9.46644e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 2.72505e+01 1.87011e-04 DD step 19948999 load imb.: force 18.8% Step Time Lambda 19949000 398980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04724e+03 1.21882e+04 3.03835e+01 7.49635e+01 -9.10361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47948e+04 -1.53354e+04 -1.25826e+05 3.11712e+04 -9.46543e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 7.69729e+00 1.83639e-04 DD step 19949499 load imb.: force 20.3% Step Time Lambda 19949500 398990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01797e+03 1.21376e+04 3.06970e+01 7.31493e+01 -9.08741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43084e+04 -1.50384e+04 -1.24961e+05 3.11010e+04 -9.38605e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 4.33095e+01 1.89708e-04 DD step 19949999 load imb.: force 22.5% Step Time Lambda 19950000 399000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18149e+03 1.22419e+04 4.99551e+01 6.46385e+01 -9.08390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46995e+04 -1.52580e+04 -1.25259e+05 3.14494e+04 -9.38092e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 -6.91653e+01 2.00507e-04 DD step 19950499 load imb.: force 19.8% Step Time Lambda 19950500 399010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94051e+03 1.21162e+04 2.81642e+01 6.66475e+01 -9.19452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39156e+04 -1.51555e+04 -1.25865e+05 3.10950e+04 -9.47698e+04 Temperature Pressure (bar) Constr. rmsd 2.97439e+02 4.55830e+01 1.88923e-04 DD step 19950999 load imb.: force 17.6% Step Time Lambda 19951000 399020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02315e+03 1.21345e+04 3.54789e+01 6.38142e+01 -9.10038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42882e+04 -1.53352e+04 -1.25370e+05 3.17436e+04 -9.36267e+04 Temperature Pressure (bar) Constr. rmsd 3.03643e+02 -1.20534e+02 1.95931e-04 DD step 19951499 load imb.: force 22.0% Step Time Lambda 19951500 399030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19983e+03 1.22271e+04 2.13106e+01 5.48756e+01 -9.08159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51160e+04 -1.53569e+04 -1.25786e+05 3.17601e+04 -9.40255e+04 Temperature Pressure (bar) Constr. rmsd 3.03801e+02 -9.06307e+00 2.01568e-04 DD step 19951999 load imb.: force 21.1% Step Time Lambda 19952000 399040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15177e+03 1.21692e+04 3.18749e+01 5.93118e+01 -9.06653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.52628e+04 -1.25278e+05 3.13336e+04 -9.39442e+04 Temperature Pressure (bar) Constr. rmsd 2.99721e+02 1.45336e+02 1.90936e-04 DD step 19952499 load imb.: force 18.6% Step Time Lambda 19952500 399050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04136e+03 1.22461e+04 1.76500e+01 6.03151e+01 -9.09552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44273e+04 -1.51774e+04 -1.25195e+05 3.09958e+04 -9.41988e+04 Temperature Pressure (bar) Constr. rmsd 2.96490e+02 4.12907e+01 1.90922e-04 DD step 19952999 load imb.: force 21.4% Step Time Lambda 19953000 399060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02715e+03 1.22840e+04 5.20423e+01 5.27289e+01 -9.09709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53237e+04 -1.53323e+04 -1.26211e+05 3.08564e+04 -9.53545e+04 Temperature Pressure (bar) Constr. rmsd 2.95156e+02 -3.41325e+01 1.85785e-04 DD step 19953499 load imb.: force 21.6% Step Time Lambda 19953500 399070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06168e+03 1.24794e+04 3.24399e+01 7.06688e+01 -9.07012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49361e+04 -1.53490e+04 -1.25342e+05 3.15447e+04 -9.37974e+04 Temperature Pressure (bar) Constr. rmsd 3.01740e+02 7.70764e+00 1.91496e-04 DD step 19953999 load imb.: force 18.7% Step Time Lambda 19954000 399080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28150e+03 1.24008e+04 1.56767e+01 5.61294e+01 -9.13776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54274e+04 -1.54145e+04 -1.26465e+05 3.14292e+04 -9.50362e+04 Temperature Pressure (bar) Constr. rmsd 3.00636e+02 1.72099e+02 1.93614e-04 DD step 19954499 load imb.: force 18.0% Step Time Lambda 19954500 399090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34155e+03 1.25851e+04 2.13914e+01 6.21476e+01 -9.13688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49821e+04 -1.54148e+04 -1.25755e+05 3.11743e+04 -9.45812e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 -8.04051e+01 1.94709e-04 DD step 19954999 load imb.: force 21.5% Step Time Lambda 19955000 399100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12373e+03 1.21272e+04 2.92850e+01 4.69754e+01 -9.07737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47824e+04 -1.51997e+04 -1.25429e+05 3.15140e+04 -9.39146e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 1.97635e+01 2.05237e-04 DD step 19955499 load imb.: force 21.7% Step Time Lambda 19955500 399110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04895e+03 1.20737e+04 3.97987e+01 5.71041e+01 -9.14230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50365e+04 -1.53233e+04 -1.26563e+05 3.13511e+04 -9.52122e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 1.51507e+01 1.98027e-04 DD step 19955999 load imb.: force 17.1% Step Time Lambda 19956000 399120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15962e+03 1.23446e+04 1.51859e+01 7.04458e+01 -9.07136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49672e+04 -1.53051e+04 -1.25396e+05 3.17613e+04 -9.36348e+04 Temperature Pressure (bar) Constr. rmsd 3.03812e+02 -1.66218e+01 1.99227e-04 DD step 19956499 load imb.: force 18.8% Step Time Lambda 19956500 399130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10920e+03 1.24417e+04 2.05807e+01 4.87535e+01 -9.06277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56097e+04 -1.54350e+04 -1.26052e+05 3.15622e+04 -9.44900e+04 Temperature Pressure (bar) Constr. rmsd 3.01908e+02 -2.53141e+01 1.90979e-04 DD step 19956999 load imb.: force 19.0% Step Time Lambda 19957000 399140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13093e+03 1.21934e+04 2.33690e+01 5.37792e+01 -9.12146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48201e+04 -1.52986e+04 -1.25932e+05 3.12776e+04 -9.46541e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 -9.15294e+00 1.88070e-04 DD step 19957499 load imb.: force 18.9% Step Time Lambda 19957500 399150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19211e+03 1.22214e+04 2.87184e+01 4.96612e+01 -9.10217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41623e+04 -1.51487e+04 -1.24841e+05 3.20545e+04 -9.27863e+04 Temperature Pressure (bar) Constr. rmsd 3.06617e+02 -8.45496e+01 2.12673e-04 DD step 19957999 load imb.: force 18.8% Step Time Lambda 19958000 399160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99495e+03 1.21499e+04 3.08955e+01 6.89079e+01 -9.13554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44711e+04 -1.51602e+04 -1.25742e+05 3.13304e+04 -9.44117e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 -7.70005e+01 1.97878e-04 DD step 19958499 load imb.: force 20.1% Step Time Lambda 19958500 399170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16561e+03 1.23258e+04 4.01520e+01 4.79186e+01 -9.19779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50464e+04 -1.52687e+04 -1.26714e+05 3.11849e+04 -9.55286e+04 Temperature Pressure (bar) Constr. rmsd 2.98299e+02 -4.10843e+01 1.92961e-04 DD step 19958999 load imb.: force 18.7% Step Time Lambda 19959000 399180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94014e+03 1.24453e+04 2.16266e+01 5.40523e+01 -9.14361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50372e+04 -1.54418e+04 -1.26454e+05 3.14525e+04 -9.50014e+04 Temperature Pressure (bar) Constr. rmsd 3.00858e+02 9.07786e+00 1.92635e-04 DD step 19959499 load imb.: force 23.3% Step Time Lambda 19959500 399190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85770e+03 1.22681e+04 3.13662e+01 5.67982e+01 -9.08283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44349e+04 -1.51992e+04 -1.25248e+05 3.18018e+04 -9.34466e+04 Temperature Pressure (bar) Constr. rmsd 3.04199e+02 -7.30885e+01 1.98304e-04 DD step 19959999 load imb.: force 17.8% Step Time Lambda 19960000 399200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14562e+03 1.23900e+04 2.32065e+01 9.03893e+01 -9.12470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48745e+04 -1.52577e+04 -1.25730e+05 3.12624e+04 -9.44676e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 2.05162e+01 1.89985e-04 DD step 19960499 load imb.: force 20.7% Step Time Lambda 19960500 399210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19180e+03 1.20603e+04 3.25644e+01 4.52619e+01 -9.16218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38210e+04 -1.51043e+04 -1.25217e+05 3.14258e+04 -9.37915e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 -5.01826e+00 1.89192e-04 DD step 19960999 load imb.: force 22.9% Step Time Lambda 19961000 399220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19794e+03 1.22521e+04 1.74167e+01 5.06834e+01 -9.09190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46041e+04 -1.53539e+04 -1.25359e+05 3.14969e+04 -9.38620e+04 Temperature Pressure (bar) Constr. rmsd 3.01283e+02 2.65051e+01 1.92253e-04 DD step 19961499 load imb.: force 17.6% Step Time Lambda 19961500 399230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27003e+03 1.22773e+04 1.27222e+01 8.31054e+01 -9.13343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53540e+04 -1.52616e+04 -1.26307e+05 3.16039e+04 -9.47030e+04 Temperature Pressure (bar) Constr. rmsd 3.02307e+02 -5.21941e+01 1.88148e-04 DD step 19961999 load imb.: force 19.5% Step Time Lambda 19962000 399240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00387e+03 1.20840e+04 2.80087e+01 6.41204e+01 -9.14340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42884e+04 -1.50632e+04 -1.25606e+05 3.13957e+04 -9.42099e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 -7.36019e+01 1.94545e-04 DD step 19962499 load imb.: force 20.2% Step Time Lambda 19962500 399250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99561e+03 1.22131e+04 2.00884e+01 4.59099e+01 -9.11619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47527e+04 -1.51702e+04 -1.25810e+05 3.13705e+04 -9.44397e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 1.15641e+02 2.04683e-04 DD step 19962999 load imb.: force 17.9% Step Time Lambda 19963000 399260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87577e+03 1.21126e+04 3.81075e+01 4.70911e+01 -9.10411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43988e+04 -1.51297e+04 -1.25496e+05 3.16082e+04 -9.38878e+04 Temperature Pressure (bar) Constr. rmsd 3.02348e+02 1.82688e+02 1.96203e-04 DD step 19963499 load imb.: force 17.2% Step Time Lambda 19963500 399270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03546e+03 1.20365e+04 2.45680e+01 5.52985e+01 -9.07379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45463e+04 -1.53065e+04 -1.25439e+05 3.16286e+04 -9.38103e+04 Temperature Pressure (bar) Constr. rmsd 3.02543e+02 -1.60887e+01 1.90542e-04 DD step 19963999 load imb.: force 21.4% Step Time Lambda 19964000 399280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06950e+03 1.21596e+04 2.55557e+01 6.73844e+01 -9.14853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48549e+04 -1.52311e+04 -1.26249e+05 3.15358e+04 -9.47134e+04 Temperature Pressure (bar) Constr. rmsd 3.01656e+02 -5.91432e+01 1.95912e-04 DD step 19964499 load imb.: force 19.7% Step Time Lambda 19964500 399290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12967e+03 1.24432e+04 3.53232e+01 6.47805e+01 -9.14495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49449e+04 -1.53436e+04 -1.26065e+05 3.11740e+04 -9.48910e+04 Temperature Pressure (bar) Constr. rmsd 2.98195e+02 7.10866e+01 2.02590e-04 DD step 19964999 load imb.: force 23.3% Step Time Lambda 19965000 399300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99544e+03 1.23103e+04 4.32485e+01 8.03192e+01 -9.10378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47732e+04 -1.52347e+04 -1.25616e+05 3.11318e+04 -9.44846e+04 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 -5.28148e+01 1.98977e-04 DD step 19965499 load imb.: force 23.2% Step Time Lambda 19965500 399310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10045e+03 1.20327e+04 2.84402e+01 7.24812e+01 -9.10235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44968e+04 -1.51671e+04 -1.25453e+05 3.11306e+04 -9.43228e+04 Temperature Pressure (bar) Constr. rmsd 2.97779e+02 2.39277e+01 1.86286e-04 DD step 19965999 load imb.: force 22.1% Step Time Lambda 19966000 399320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03388e+03 1.22652e+04 1.80007e+01 6.48157e+01 -9.13093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52476e+04 -1.52895e+04 -1.26465e+05 3.13841e+04 -9.50805e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 -3.41638e+01 2.02462e-04 DD step 19966499 load imb.: force 19.2% Step Time Lambda 19966500 399330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13772e+03 1.22099e+04 3.20273e+01 5.72332e+01 -9.14934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40724e+04 -1.51064e+04 -1.25235e+05 3.16911e+04 -9.35442e+04 Temperature Pressure (bar) Constr. rmsd 3.03141e+02 3.17751e+01 2.03182e-04 DD step 19966999 load imb.: force 20.0% Step Time Lambda 19967000 399340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97779e+03 1.22450e+04 3.01155e+01 6.52580e+01 -9.09393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43693e+04 -1.52178e+04 -1.25208e+05 3.20389e+04 -9.31693e+04 Temperature Pressure (bar) Constr. rmsd 3.06468e+02 1.91664e+01 2.20193e-04 DD step 19967499 load imb.: force 19.4% Step Time Lambda 19967500 399350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96070e+03 1.22911e+04 2.36706e+01 7.09900e+01 -9.07431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49123e+04 -1.51932e+04 -1.25502e+05 3.10966e+04 -9.44056e+04 Temperature Pressure (bar) Constr. rmsd 2.97454e+02 -3.79437e+01 1.92790e-04 DD step 19967999 load imb.: force 22.8% Step Time Lambda 19968000 399360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29139e+03 1.21443e+04 4.86704e+01 7.09985e+01 -9.13828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43108e+04 -1.53343e+04 -1.25472e+05 3.14631e+04 -9.40094e+04 Temperature Pressure (bar) Constr. rmsd 3.00959e+02 -1.08144e+01 1.91130e-04 DD step 19968499 load imb.: force 18.1% Step Time Lambda 19968500 399370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94225e+03 1.22062e+04 3.85101e+01 6.67311e+01 -9.12225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44853e+04 -1.52657e+04 -1.25720e+05 3.13650e+04 -9.43548e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 2.03678e+01 1.92998e-04 DD step 19968999 load imb.: force 19.5% Step Time Lambda 19969000 399380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95210e+03 1.24035e+04 2.94997e+01 5.79716e+01 -9.15359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47741e+04 -1.53175e+04 -1.26184e+05 3.13846e+04 -9.47998e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 -1.75607e+01 1.90591e-04 DD step 19969499 load imb.: force 21.4% Step Time Lambda 19969500 399390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13796e+03 1.22159e+04 4.02827e+01 5.66114e+01 -9.13560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43977e+04 -1.52349e+04 -1.25538e+05 3.14553e+04 -9.40826e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 1.11409e+01 1.87962e-04 DD step 19969999 load imb.: force 18.2% Step Time Lambda 19970000 399400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13291e+03 1.24266e+04 1.83555e+01 6.67087e+01 -9.08063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51012e+04 -1.53402e+04 -1.25603e+05 3.14296e+04 -9.41735e+04 Temperature Pressure (bar) Constr. rmsd 3.00639e+02 5.42617e+01 1.91504e-04 DD step 19970499 load imb.: force 18.3% Step Time Lambda 19970500 399410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09306e+03 1.22035e+04 3.67285e+01 5.81322e+01 -9.10056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45503e+04 -1.52948e+04 -1.25459e+05 3.16423e+04 -9.38169e+04 Temperature Pressure (bar) Constr. rmsd 3.02674e+02 -3.13646e+01 2.03753e-04 DD step 19970999 load imb.: force 20.0% Step Time Lambda 19971000 399420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24386e+03 1.24423e+04 3.36722e+01 5.88646e+01 -9.14104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50746e+04 -1.54974e+04 -1.26204e+05 3.16170e+04 -9.45867e+04 Temperature Pressure (bar) Constr. rmsd 3.02432e+02 -6.77854e-01 1.92095e-04 DD step 19971499 load imb.: force 21.3% Step Time Lambda 19971500 399430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14085e+03 1.21292e+04 3.00643e+01 5.77312e+01 -9.08930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48299e+04 -1.52125e+04 -1.25578e+05 3.15103e+04 -9.40673e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 6.00764e+01 2.27042e-04 DD step 19971999 load imb.: force 19.4% Step Time Lambda 19972000 399440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09724e+03 1.22235e+04 1.94444e+01 8.68379e+01 -9.10864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49317e+04 -1.52694e+04 -1.25860e+05 3.18649e+04 -9.39956e+04 Temperature Pressure (bar) Constr. rmsd 3.04803e+02 5.44691e+01 1.99652e-04 DD step 19972499 load imb.: force 20.0% Step Time Lambda 19972500 399450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21602e+03 1.21157e+04 3.29984e+01 5.77324e+01 -9.12043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48804e+04 -1.51810e+04 -1.25843e+05 3.12059e+04 -9.46373e+04 Temperature Pressure (bar) Constr. rmsd 2.98500e+02 5.97835e+01 1.96712e-04 DD step 19972999 load imb.: force 20.7% Step Time Lambda 19973000 399460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06623e+03 1.22117e+04 3.00729e+01 4.01722e+01 -9.10840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.52453e+04 -1.25885e+05 3.10863e+04 -9.47984e+04 Temperature Pressure (bar) Constr. rmsd 2.97356e+02 -1.70701e+01 1.93771e-04 DD step 19973499 load imb.: force 18.9% Step Time Lambda 19973500 399470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11052e+03 1.23293e+04 3.30341e+01 5.58119e+01 -9.13316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48902e+04 -1.54287e+04 -1.26122e+05 3.13011e+04 -9.48207e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 5.66676e+01 2.00031e-04 DD step 19973999 load imb.: force 21.9% Step Time Lambda 19974000 399480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00691e+03 1.22673e+04 3.09185e+01 5.47956e+01 -9.08626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51610e+04 -1.52760e+04 -1.25940e+05 3.15440e+04 -9.43956e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 -4.73492e+00 2.00742e-04 DD step 19974499 load imb.: force 20.9% Step Time Lambda 19974500 399490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12758e+03 1.21814e+04 2.54335e+01 5.49795e+01 -9.10544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50069e+04 -1.52204e+04 -1.25892e+05 3.13411e+04 -9.45512e+04 Temperature Pressure (bar) Constr. rmsd 2.99793e+02 1.13993e+02 1.99338e-04 DD step 19974999 load imb.: force 19.2% Step Time Lambda 19975000 399500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07782e+03 1.23636e+04 2.25250e+01 9.88212e+01 -9.12489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56980e+04 -1.55014e+04 -1.26885e+05 3.12686e+04 -9.56168e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 -5.07688e+01 1.98762e-04 DD step 19975499 load imb.: force 20.4% Step Time Lambda 19975500 399510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92493e+03 1.23696e+04 2.06283e+01 6.06213e+01 -9.08595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46988e+04 -1.52489e+04 -1.25431e+05 3.12344e+04 -9.41969e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 -3.66052e+01 1.92384e-04 DD step 19975999 load imb.: force 21.8% Step Time Lambda 19976000 399520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19668e+03 1.22063e+04 1.70856e+01 6.00104e+01 -9.14011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42268e+04 -1.51102e+04 -1.25258e+05 3.13271e+04 -9.39310e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 9.10641e+01 2.01142e-04 DD step 19976499 load imb.: force 17.1% Step Time Lambda 19976500 399530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10759e+03 1.22763e+04 3.29142e+01 4.27761e+01 -9.12357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45058e+04 -1.52872e+04 -1.25569e+05 3.12901e+04 -9.42790e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 -1.06576e+02 1.88145e-04 DD step 19976999 load imb.: force 20.1% Step Time Lambda 19977000 399540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05753e+03 1.23321e+04 2.94879e+01 5.65530e+01 -9.09317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49929e+04 -1.52348e+04 -1.25684e+05 3.08719e+04 -9.48118e+04 Temperature Pressure (bar) Constr. rmsd 2.95305e+02 3.48807e+01 1.86889e-04 DD step 19977499 load imb.: force 22.7% Step Time Lambda 19977500 399550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11536e+03 1.23235e+04 1.86638e+01 6.92529e+01 -9.08760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50396e+04 -1.53546e+04 -1.25743e+05 3.16143e+04 -9.41290e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 4.72869e+01 1.96557e-04 DD step 19977999 load imb.: force 18.6% Step Time Lambda 19978000 399560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07748e+03 1.22533e+04 1.20365e+01 6.96169e+01 -9.08140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46894e+04 -1.53056e+04 -1.25397e+05 3.13124e+04 -9.40841e+04 Temperature Pressure (bar) Constr. rmsd 2.99519e+02 3.71308e+01 2.05861e-04 DD step 19978499 load imb.: force 21.3% Step Time Lambda 19978500 399570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21690e+03 1.23981e+04 2.57830e+01 6.63185e+01 -9.10688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47377e+04 -1.54237e+04 -1.25523e+05 3.14566e+04 -9.40665e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 -6.03153e+01 1.90305e-04 DD step 19978999 load imb.: force 18.7% Step Time Lambda 19979000 399580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92540e+03 1.22529e+04 2.51050e+01 5.58531e+01 -9.17048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43429e+04 -1.52608e+04 -1.26049e+05 3.15672e+04 -9.44821e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 3.70215e+01 2.08987e-04 DD step 19979499 load imb.: force 19.8% Step Time Lambda 19979500 399590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92333e+03 1.22347e+04 2.14054e+01 8.45655e+01 -9.10241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46529e+04 -1.51742e+04 -1.25587e+05 3.14280e+04 -9.41592e+04 Temperature Pressure (bar) Constr. rmsd 3.00624e+02 -2.60565e+01 2.02710e-04 DD step 19979999 load imb.: force 17.4% Step Time Lambda 19980000 399600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11560e+03 1.20700e+04 2.44252e+01 7.07823e+01 -9.14668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46546e+04 -1.50878e+04 -1.25928e+05 3.16226e+04 -9.43058e+04 Temperature Pressure (bar) Constr. rmsd 3.02485e+02 4.37211e+00 1.99733e-04 DD step 19980499 load imb.: force 21.6% Step Time Lambda 19980500 399610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96198e+03 1.23721e+04 3.39446e+01 8.03925e+01 -9.14566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47991e+04 -1.52725e+04 -1.26080e+05 3.16336e+04 -9.44461e+04 Temperature Pressure (bar) Constr. rmsd 3.02591e+02 -5.84911e+00 2.00699e-04 DD step 19980999 load imb.: force 23.1% Step Time Lambda 19981000 399620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97433e+03 1.23222e+04 3.72581e+01 6.91088e+01 -9.11365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51770e+04 -1.52890e+04 -1.26200e+05 3.15244e+04 -9.46752e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 8.74844e+01 2.09601e-04 DD step 19981499 load imb.: force 19.6% Step Time Lambda 19981500 399630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06250e+03 1.22471e+04 2.58768e+01 4.79911e+01 -9.13140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54218e+04 -1.52961e+04 -1.26649e+05 3.13006e+04 -9.53480e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 4.73546e+01 1.96125e-04 DD step 19981999 load imb.: force 20.4% Step Time Lambda 19982000 399640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28187e+03 1.20652e+04 1.43842e+01 7.42645e+01 -9.14005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43656e+04 -1.53074e+04 -1.25638e+05 3.16444e+04 -9.39934e+04 Temperature Pressure (bar) Constr. rmsd 3.02694e+02 -4.25632e+01 2.08580e-04 DD step 19982499 load imb.: force 20.6% Step Time Lambda 19982500 399650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20859e+03 1.23186e+04 2.07371e+01 6.50080e+01 -9.17891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52282e+04 -1.53902e+04 -1.26795e+05 3.19508e+04 -9.48438e+04 Temperature Pressure (bar) Constr. rmsd 3.05625e+02 6.07464e+01 1.97742e-04 DD step 19982999 load imb.: force 18.5% Step Time Lambda 19983000 399660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07124e+03 1.22856e+04 3.92228e+01 5.60355e+01 -9.08695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47163e+04 -1.52439e+04 -1.25378e+05 3.13666e+04 -9.40111e+04 Temperature Pressure (bar) Constr. rmsd 3.00037e+02 -3.60030e+01 1.95282e-04 DD step 19983499 load imb.: force 20.3% Step Time Lambda 19983500 399670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17353e+03 1.25962e+04 3.41726e+01 7.53324e+01 -9.12426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45881e+04 -1.53849e+04 -1.25336e+05 3.15063e+04 -9.38301e+04 Temperature Pressure (bar) Constr. rmsd 3.01373e+02 3.81915e+01 1.92239e-04 DD step 19983999 load imb.: force 21.3% Step Time Lambda 19984000 399680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32852e+03 1.21325e+04 4.47537e+01 6.33655e+01 -9.14202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46534e+04 -1.52251e+04 -1.25730e+05 3.14376e+04 -9.42920e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 2.93883e+01 1.96465e-04 DD step 19984499 load imb.: force 19.8% Step Time Lambda 19984500 399690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98911e+03 1.21461e+04 3.53044e+01 7.70050e+01 -9.06369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47918e+04 -1.51559e+04 -1.25337e+05 3.14725e+04 -9.38645e+04 Temperature Pressure (bar) Constr. rmsd 3.01050e+02 -6.03232e+00 1.99985e-04 DD step 19984999 load imb.: force 17.1% Step Time Lambda 19985000 399700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01301e+03 1.21993e+04 4.20632e+01 6.72806e+01 -9.09809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49075e+04 -1.52589e+04 -1.25826e+05 3.15353e+04 -9.42903e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 6.84970e+01 1.94655e-04 DD step 19985499 load imb.: force 21.1% Step Time Lambda 19985500 399710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11839e+03 1.22850e+04 2.42534e+01 5.90236e+01 -9.12834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47407e+04 -1.54046e+04 -1.25942e+05 3.14876e+04 -9.44545e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 6.10459e+01 1.90697e-04 DD step 19985999 load imb.: force 19.3% Step Time Lambda 19986000 399720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90538e+03 1.22545e+04 1.52549e+01 7.00473e+01 -9.16357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45701e+04 -1.53159e+04 -1.26277e+05 3.06983e+04 -9.55783e+04 Temperature Pressure (bar) Constr. rmsd 2.93644e+02 -8.88269e+01 1.95876e-04 DD step 19986499 load imb.: force 18.5% Step Time Lambda 19986500 399730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98696e+03 1.21986e+04 2.44469e+01 6.14859e+01 -9.14887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45208e+04 -1.52515e+04 -1.25990e+05 3.14300e+04 -9.45596e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 1.43295e+01 2.04864e-04 DD step 19986999 load imb.: force 21.3% Step Time Lambda 19987000 399740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26266e+03 1.24367e+04 3.45671e+01 5.59516e+01 -9.09529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53941e+04 -1.54081e+04 -1.25965e+05 3.16313e+04 -9.43339e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 -3.29106e+01 1.93254e-04 DD step 19987499 load imb.: force 18.8% Step Time Lambda 19987500 399750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22897e+03 1.23977e+04 2.58020e+01 5.08072e+01 -9.18229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47372e+04 -1.53104e+04 -1.26167e+05 3.16016e+04 -9.45656e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 3.57788e+01 2.00702e-04 DD step 19987999 load imb.: force 18.9% Step Time Lambda 19988000 399760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22712e+03 1.21502e+04 1.74173e+01 6.05991e+01 -9.15169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50882e+04 -1.54722e+04 -1.26622e+05 3.11850e+04 -9.54368e+04 Temperature Pressure (bar) Constr. rmsd 2.98300e+02 7.95416e+01 1.99848e-04 DD step 19988499 load imb.: force 20.0% Step Time Lambda 19988500 399770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17113e+03 1.22071e+04 3.17226e+01 7.56537e+01 -9.04501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51205e+04 -1.52858e+04 -1.25371e+05 3.08889e+04 -9.44819e+04 Temperature Pressure (bar) Constr. rmsd 2.95467e+02 -1.68928e+01 1.87018e-04 DD step 19988999 load imb.: force 19.4% Step Time Lambda 19989000 399780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10720e+03 1.22090e+04 4.07909e+01 6.80518e+01 -9.12113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43709e+04 -1.52880e+04 -1.25445e+05 3.18769e+04 -9.35683e+04 Temperature Pressure (bar) Constr. rmsd 3.04918e+02 5.19287e+00 2.05399e-04 DD step 19989499 load imb.: force 22.7% Step Time Lambda 19989500 399790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22953e+03 1.21571e+04 3.79926e+01 6.84250e+01 -9.06717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44955e+04 -1.51939e+04 -1.24868e+05 3.12651e+04 -9.36030e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 7.38965e+01 1.89960e-04 DD step 19989999 load imb.: force 17.7% Step Time Lambda 19990000 399800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98684e+03 1.24631e+04 3.03465e+01 5.27353e+01 -9.09526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51056e+04 -1.52931e+04 -1.25818e+05 3.10608e+04 -9.47575e+04 Temperature Pressure (bar) Constr. rmsd 2.97112e+02 1.42335e+02 1.91124e-04 DD step 19990499 load imb.: force 20.3% Step Time Lambda 19990500 399810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18238e+03 1.22366e+04 3.35961e+01 6.31995e+01 -9.14205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47498e+04 -1.51014e+04 -1.25756e+05 3.17109e+04 -9.40449e+04 Temperature Pressure (bar) Constr. rmsd 3.03330e+02 -7.15873e+01 1.99097e-04 DD step 19990999 load imb.: force 20.7% Step Time Lambda 19991000 399820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07825e+03 1.23173e+04 2.73192e+01 5.99253e+01 -9.09866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45015e+04 -1.52889e+04 -1.25294e+05 3.17028e+04 -9.35913e+04 Temperature Pressure (bar) Constr. rmsd 3.03253e+02 -1.57454e+01 1.90112e-04 DD step 19991499 load imb.: force 19.0% Step Time Lambda 19991500 399830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20113e+03 1.24110e+04 3.17636e+01 5.61035e+01 -9.10052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49998e+04 -1.53801e+04 -1.25685e+05 3.12951e+04 -9.43900e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 1.03842e+01 2.02374e-04 DD step 19991999 load imb.: force 17.3% Step Time Lambda 19992000 399840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13388e+03 1.22599e+04 2.27737e+01 5.12863e+01 -9.10871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47289e+04 -1.52150e+04 -1.25563e+05 3.19010e+04 -9.36621e+04 Temperature Pressure (bar) Constr. rmsd 3.05149e+02 1.87679e+00 2.01953e-04 DD step 19992499 load imb.: force 19.4% Step Time Lambda 19992500 399850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98801e+03 1.23715e+04 2.48807e+01 6.56022e+01 -9.09251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53315e+04 -1.53282e+04 -1.26135e+05 3.12332e+04 -9.49016e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 -9.76475e+00 2.07032e-04 DD step 19992999 load imb.: force 18.4% Step Time Lambda 19993000 399860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14273e+03 1.23394e+04 2.56340e+01 5.25443e+01 -9.14498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45809e+04 -1.52338e+04 -1.25704e+05 3.12980e+04 -9.44062e+04 Temperature Pressure (bar) Constr. rmsd 2.99381e+02 -7.23674e+01 2.07972e-04 DD step 19993499 load imb.: force 21.1% Step Time Lambda 19993500 399870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95732e+03 1.20598e+04 3.21599e+01 7.16993e+01 -9.09322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43052e+04 -1.51373e+04 -1.25254e+05 3.12749e+04 -9.39788e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 2.01885e+01 1.98844e-04 DD step 19993999 load imb.: force 17.7% Step Time Lambda 19994000 399880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09564e+03 1.21182e+04 3.69697e+01 4.57321e+01 -9.14021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41882e+04 -1.52643e+04 -1.25558e+05 3.13971e+04 -9.41610e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 4.66583e+01 1.87635e-04 DD step 19994499 load imb.: force 20.9% Step Time Lambda 19994500 399890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13901e+03 1.22318e+04 2.09613e+01 6.53196e+01 -9.14299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38396e+04 -1.52021e+04 -1.25015e+05 3.10383e+04 -9.39763e+04 Temperature Pressure (bar) Constr. rmsd 2.96896e+02 -5.64873e+01 1.96771e-04 DD step 19994999 load imb.: force 17.9% Step Time Lambda 19995000 399900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01822e+03 1.23022e+04 3.34371e+01 7.77900e+01 -9.09823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46171e+04 -1.52102e+04 -1.25378e+05 3.13191e+04 -9.40589e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 2.99579e+01 1.91477e-04 DD step 19995499 load imb.: force 19.0% Step Time Lambda 19995500 399910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98470e+03 1.23722e+04 2.38113e+01 7.26407e+01 -9.08078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49139e+04 -1.51881e+04 -1.25456e+05 3.11369e+04 -9.43195e+04 Temperature Pressure (bar) Constr. rmsd 2.97840e+02 -4.60761e+01 1.91795e-04 DD step 19995999 load imb.: force 17.3% Step Time Lambda 19996000 399920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20934e+03 1.23056e+04 2.92348e+01 8.24290e+01 -9.08707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49994e+04 -1.53627e+04 -1.25606e+05 3.09529e+04 -9.46532e+04 Temperature Pressure (bar) Constr. rmsd 2.96080e+02 6.45432e+01 1.91189e-04 DD step 19996499 load imb.: force 18.2% Step Time Lambda 19996500 399930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05231e+03 1.22473e+04 3.22584e+01 5.62695e+01 -9.11359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39580e+04 -1.51406e+04 -1.24846e+05 3.13575e+04 -9.34888e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 -2.62650e+01 2.00242e-04 DD step 19996999 load imb.: force 22.1% Step Time Lambda 19997000 399940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96588e+03 1.24568e+04 2.54847e+01 6.62683e+01 -9.09239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55348e+04 -1.54571e+04 -1.26401e+05 3.16488e+04 -9.47525e+04 Temperature Pressure (bar) Constr. rmsd 3.02736e+02 3.74156e+01 2.02645e-04 DD step 19997499 load imb.: force 20.0% Step Time Lambda 19997500 399950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01649e+03 1.24229e+04 2.57166e+01 7.32200e+01 -9.09480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51730e+04 -1.53983e+04 -1.25981e+05 3.08706e+04 -9.51103e+04 Temperature Pressure (bar) Constr. rmsd 2.95292e+02 9.65490e+01 1.91791e-04 DD step 19997999 load imb.: force 20.6% Step Time Lambda 19998000 399960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05016e+03 1.21524e+04 2.75778e+01 9.67748e+01 -9.10491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50290e+04 -1.51950e+04 -1.25946e+05 3.09226e+04 -9.50235e+04 Temperature Pressure (bar) Constr. rmsd 2.95790e+02 1.03451e+02 1.92987e-04 DD step 19998499 load imb.: force 20.5% Step Time Lambda 19998500 399970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13993e+03 1.23185e+04 1.88150e+01 7.50813e+01 -9.09642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49568e+04 -1.52932e+04 -1.25662e+05 3.11977e+04 -9.44643e+04 Temperature Pressure (bar) Constr. rmsd 2.98421e+02 -1.57298e+01 1.89528e-04 DD step 19998999 load imb.: force 23.1% Step Time Lambda 19999000 399980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26677e+03 1.22125e+04 2.14996e+01 5.84339e+01 -9.12161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45104e+04 -1.52220e+04 -1.25389e+05 3.11886e+04 -9.42006e+04 Temperature Pressure (bar) Constr. rmsd 2.98335e+02 7.33068e+01 1.92678e-04 DD step 19999499 load imb.: force 18.4% Step Time Lambda 19999500 399990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92361e+03 1.24992e+04 1.45880e+01 6.77448e+01 -9.09944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52220e+04 -1.53144e+04 -1.26026e+05 3.14864e+04 -9.45392e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 -3.82563e+01 1.95192e-04 DD step 19999999 load imb.: force 16.6% Step Time Lambda 20000000 400000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15872e+03 1.23614e+04 2.63605e+01 5.38459e+01 -9.07531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53668e+04 -1.53558e+04 -1.25875e+05 3.12960e+04 -9.45792e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 -2.61539e+01 1.92287e-04 DD step 20000499 load imb.: force 20.0% Step Time Lambda 20000500 400010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18112e+03 1.21892e+04 1.90488e+01 5.84326e+01 -9.17596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42934e+04 -1.52600e+04 -1.25865e+05 3.08688e+04 -9.49963e+04 Temperature Pressure (bar) Constr. rmsd 2.95275e+02 -6.35975e+01 1.86316e-04 DD step 20000999 load imb.: force 17.8% Step Time Lambda 20001000 400020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92994e+03 1.23104e+04 5.85166e+01 5.68383e+01 -9.11278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49224e+04 -1.52863e+04 -1.25981e+05 3.15085e+04 -9.44724e+04 Temperature Pressure (bar) Constr. rmsd 3.01394e+02 3.89899e+01 1.97616e-04 DD step 20001499 load imb.: force 16.3% Step Time Lambda 20001500 400030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18613e+03 1.21904e+04 1.97980e+01 7.31080e+01 -9.11022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46147e+04 -1.52472e+04 -1.25495e+05 3.13916e+04 -9.41031e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 2.21699e+01 1.87782e-04 DD step 20001999 load imb.: force 22.5% Step Time Lambda 20002000 400040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23019e+03 1.25202e+04 2.39018e+01 5.71720e+01 -9.09139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59598e+04 -1.54378e+04 -1.26480e+05 3.12755e+04 -9.52046e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 2.92136e+01 1.98365e-04 DD step 20002499 load imb.: force 21.8% Step Time Lambda 20002500 400050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14214e+03 1.24472e+04 3.77031e+01 7.91811e+01 -9.12997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53219e+04 -1.54001e+04 -1.26315e+05 3.17714e+04 -9.45440e+04 Temperature Pressure (bar) Constr. rmsd 3.03909e+02 -1.81901e+01 1.96958e-04 DD step 20002999 load imb.: force 16.0% Step Time Lambda 20003000 400060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06252e+03 1.22387e+04 2.04547e+01 5.11930e+01 -9.11351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48059e+04 -1.51957e+04 -1.25764e+05 3.16444e+04 -9.41194e+04 Temperature Pressure (bar) Constr. rmsd 3.02694e+02 -4.25688e+01 1.96194e-04 DD step 20003499 load imb.: force 17.9% Step Time Lambda 20003500 400070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11056e+03 1.21639e+04 2.42236e+01 7.86546e+01 -9.12074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43529e+04 -1.51696e+04 -1.25353e+05 3.09657e+04 -9.43870e+04 Temperature Pressure (bar) Constr. rmsd 2.96202e+02 2.02767e+01 1.94689e-04 DD step 20003999 load imb.: force 17.8% Step Time Lambda 20004000 400080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23026e+03 1.23514e+04 3.83839e+01 5.90158e+01 -9.13500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49986e+04 -1.53321e+04 -1.26002e+05 3.17511e+04 -9.42506e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 -6.73872e+01 1.90032e-04 DD step 20004499 load imb.: force 17.9% Step Time Lambda 20004500 400090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15815e+03 1.21491e+04 1.39305e+01 6.48597e+01 -9.12275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46882e+04 -1.51959e+04 -1.25726e+05 3.12654e+04 -9.44601e+04 Temperature Pressure (bar) Constr. rmsd 2.99069e+02 -1.81601e+01 1.95870e-04 DD step 20004999 load imb.: force 18.6% Step Time Lambda 20005000 400100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21264e+03 1.24490e+04 2.96491e+01 5.02936e+01 -9.17982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48785e+04 -1.53849e+04 -1.26320e+05 3.06278e+04 -9.56922e+04 Temperature Pressure (bar) Constr. rmsd 2.92970e+02 6.80341e+00 1.90548e-04 DD step 20005499 load imb.: force 17.9% Step Time Lambda 20005500 400110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06638e+03 1.23586e+04 1.69518e+01 6.33120e+01 -9.11041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52783e+04 -1.53575e+04 -1.26235e+05 3.16977e+04 -9.45370e+04 Temperature Pressure (bar) Constr. rmsd 3.03204e+02 -5.92185e+00 2.01585e-04 DD step 20005999 load imb.: force 19.5% Step Time Lambda 20006000 400120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10542e+03 1.24071e+04 2.76121e+01 5.93451e+01 -9.11924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59043e+04 -1.54129e+04 -1.26910e+05 3.11734e+04 -9.57367e+04 Temperature Pressure (bar) Constr. rmsd 2.98189e+02 1.51297e+02 2.01570e-04 DD step 20006499 load imb.: force 15.8% Step Time Lambda 20006500 400130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07549e+03 1.22939e+04 2.23205e+01 5.88627e+01 -9.13502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43299e+04 -1.53173e+04 -1.25547e+05 3.11694e+04 -9.43774e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 2.50929e+01 1.96207e-04 DD step 20006999 load imb.: force 20.5% Step Time Lambda 20007000 400140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05687e+03 1.20050e+04 3.12503e+01 6.97327e+01 -9.12109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45536e+04 -1.51101e+04 -1.25712e+05 3.11396e+04 -9.45721e+04 Temperature Pressure (bar) Constr. rmsd 2.97866e+02 5.15959e+01 1.92981e-04 DD step 20007499 load imb.: force 18.9% Step Time Lambda 20007500 400150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20864e+03 1.22521e+04 2.11103e+01 3.35192e+01 -9.09297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48354e+04 -1.53137e+04 -1.25563e+05 3.16218e+04 -9.39416e+04 Temperature Pressure (bar) Constr. rmsd 3.02478e+02 8.77636e+00 2.01588e-04 DD step 20007999 load imb.: force 21.7% Step Time Lambda 20008000 400160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04482e+03 1.22130e+04 2.32582e+01 4.80239e+01 -9.13076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42126e+04 -1.51775e+04 -1.25369e+05 3.16168e+04 -9.37517e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 -7.78966e+01 1.88305e-04 DD step 20008499 load imb.: force 19.5% Step Time Lambda 20008500 400170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00892e+03 1.22251e+04 3.99148e+01 5.31041e+01 -9.15683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46981e+04 -1.52980e+04 -1.26237e+05 3.17865e+04 -9.44510e+04 Temperature Pressure (bar) Constr. rmsd 3.04053e+02 -4.60235e+01 2.09014e-04 DD step 20008999 load imb.: force 20.2% Step Time Lambda 20009000 400180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01219e+03 1.23857e+04 1.96831e+01 5.92119e+01 -9.09439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48779e+04 -1.53133e+04 -1.25658e+05 3.12439e+04 -9.44145e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 -5.85417e+01 1.95378e-04 DD step 20009499 load imb.: force 19.8% Step Time Lambda 20009500 400190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00898e+03 1.22705e+04 2.88420e+01 6.31000e+01 -9.06530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48200e+04 -1.53161e+04 -1.25418e+05 3.15938e+04 -9.38239e+04 Temperature Pressure (bar) Constr. rmsd 3.02210e+02 -2.56888e+01 1.86167e-04 DD step 20009999 load imb.: force 20.1% Step Time Lambda 20010000 400200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84209e+03 1.23566e+04 3.86311e+01 4.52507e+01 -9.13132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47129e+04 -1.52110e+04 -1.25955e+05 3.14208e+04 -9.45337e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 1.13714e+01 1.93546e-04 DD step 20010499 load imb.: force 18.0% Step Time Lambda 20010500 400210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17162e+03 1.24465e+04 3.24902e+01 7.68587e+01 -9.15244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51800e+04 -1.52760e+04 -1.26253e+05 3.13807e+04 -9.48721e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 9.98296e+00 2.03321e-04 DD step 20010999 load imb.: force 19.5% Step Time Lambda 20011000 400220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96516e+03 1.21573e+04 3.04248e+01 5.43613e+01 -9.11101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49328e+04 -1.51019e+04 -1.25938e+05 3.16527e+04 -9.42849e+04 Temperature Pressure (bar) Constr. rmsd 3.02773e+02 5.96117e+01 1.95876e-04 DD step 20011499 load imb.: force 19.1% Step Time Lambda 20011500 400230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04767e+03 1.23693e+04 4.09956e+01 4.64600e+01 -9.11841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46144e+04 -1.53143e+04 -1.25608e+05 3.09828e+04 -9.46255e+04 Temperature Pressure (bar) Constr. rmsd 2.96365e+02 -5.66126e+01 1.84886e-04 DD step 20011999 load imb.: force 17.5% Step Time Lambda 20012000 400240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97678e+03 1.22900e+04 5.27432e+01 6.94367e+01 -9.14936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48962e+04 -1.52233e+04 -1.26224e+05 3.15303e+04 -9.46940e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 -3.06212e+01 1.93259e-04 DD step 20012499 load imb.: force 22.2% Step Time Lambda 20012500 400250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91435e+03 1.23982e+04 3.83539e+01 4.39375e+01 -9.09969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55646e+04 -1.53511e+04 -1.26518e+05 3.10354e+04 -9.54824e+04 Temperature Pressure (bar) Constr. rmsd 2.96869e+02 -5.31217e+00 1.91800e-04 DD step 20012999 load imb.: force 18.8% Step Time Lambda 20013000 400260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91872e+03 1.23084e+04 4.10470e+01 5.53814e+01 -9.14174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48430e+04 -1.53687e+04 -1.26306e+05 3.13573e+04 -9.49483e+04 Temperature Pressure (bar) Constr. rmsd 2.99948e+02 -6.89522e+00 1.97029e-04 DD step 20013499 load imb.: force 21.2% Step Time Lambda 20013500 400270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06321e+03 1.24123e+04 1.99142e+01 5.70832e+01 -9.10344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52699e+04 -1.54448e+04 -1.26197e+05 3.14126e+04 -9.47840e+04 Temperature Pressure (bar) Constr. rmsd 3.00477e+02 -6.43781e+01 1.97826e-04 DD step 20013999 load imb.: force 18.4% Step Time Lambda 20014000 400280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12343e+03 1.23194e+04 3.84621e+01 6.52094e+01 -9.11036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49162e+04 -1.52050e+04 -1.25678e+05 3.13276e+04 -9.43507e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 9.89347e+01 2.13557e-04 DD step 20014499 load imb.: force 20.4% Step Time Lambda 20014500 400290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83040e+03 1.22284e+04 2.32945e+01 4.75767e+01 -9.15045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47837e+04 -1.50935e+04 -1.26252e+05 3.09534e+04 -9.52986e+04 Temperature Pressure (bar) Constr. rmsd 2.96085e+02 -3.26351e+01 2.04428e-04 DD step 20014999 load imb.: force 19.9% Step Time Lambda 20015000 400300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01110e+03 1.23595e+04 1.61511e+01 4.93052e+01 -9.14380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49271e+04 -1.52510e+04 -1.26180e+05 3.16339e+04 -9.45461e+04 Temperature Pressure (bar) Constr. rmsd 3.02594e+02 -3.06074e+01 2.06007e-04 DD step 20015499 load imb.: force 21.5% Step Time Lambda 20015500 400310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13811e+03 1.22571e+04 3.33689e+01 6.54511e+01 -9.15398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47652e+04 -1.51588e+04 -1.25970e+05 3.15831e+04 -9.43866e+04 Temperature Pressure (bar) Constr. rmsd 3.02108e+02 4.06630e+01 1.97820e-04 DD step 20015999 load imb.: force 19.9% Step Time Lambda 20016000 400320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11783e+03 1.22705e+04 2.32682e+01 5.48420e+01 -9.10273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45032e+04 -1.51597e+04 -1.25224e+05 3.13887e+04 -9.38350e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 4.00174e+01 1.94373e-04 DD step 20016499 load imb.: force 16.5% Step Time Lambda 20016500 400330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11166e+03 1.23052e+04 2.92331e+01 6.79110e+01 -9.12382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48325e+04 -1.52642e+04 -1.25821e+05 3.16937e+04 -9.41272e+04 Temperature Pressure (bar) Constr. rmsd 3.03165e+02 -6.79994e+01 1.97628e-04 DD step 20016999 load imb.: force 18.6% Step Time Lambda 20017000 400340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05735e+03 1.20744e+04 4.92435e+01 6.03238e+01 -9.10715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49366e+04 -1.52343e+04 -1.26001e+05 3.18021e+04 -9.41989e+04 Temperature Pressure (bar) Constr. rmsd 3.04202e+02 -2.45643e+01 1.90710e-04 DD step 20017499 load imb.: force 17.5% Step Time Lambda 20017500 400350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98795e+03 1.24492e+04 2.46832e+01 6.85141e+01 -9.15339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47379e+04 -1.53714e+04 -1.26113e+05 3.18252e+04 -9.42877e+04 Temperature Pressure (bar) Constr. rmsd 3.04424e+02 1.27447e+01 2.01463e-04 DD step 20017999 load imb.: force 18.8% Step Time Lambda 20018000 400360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10882e+03 1.22773e+04 2.42402e+01 6.70652e+01 -9.11219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45025e+04 -1.52277e+04 -1.25375e+05 3.15867e+04 -9.37881e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 -8.11494e+00 1.96395e-04 DD step 20018499 load imb.: force 22.0% Step Time Lambda 20018500 400370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18634e+03 1.23444e+04 3.81518e+01 5.78507e+01 -9.10368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48387e+04 -1.53763e+04 -1.25625e+05 3.06106e+04 -9.50143e+04 Temperature Pressure (bar) Constr. rmsd 2.92805e+02 -5.32027e+01 1.95811e-04 DD step 20018999 load imb.: force 17.1% Step Time Lambda 20019000 400380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03767e+03 1.23651e+04 1.88517e+01 4.20389e+01 -9.18646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49921e+04 -1.52995e+04 -1.26692e+05 3.18332e+04 -9.48592e+04 Temperature Pressure (bar) Constr. rmsd 3.04500e+02 2.52631e+01 1.99109e-04 DD step 20019499 load imb.: force 19.7% Step Time Lambda 20019500 400390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09272e+03 1.23176e+04 2.57958e+01 6.44035e+01 -9.16011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51290e+04 -1.53581e+04 -1.26588e+05 3.14870e+04 -9.51007e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 2.59011e+01 1.94647e-04 DD step 20019999 load imb.: force 17.6% Step Time Lambda 20020000 400400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85361e+03 1.21909e+04 2.97481e+01 7.57497e+01 -9.13055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45649e+04 -1.51585e+04 -1.25879e+05 3.12674e+04 -9.46116e+04 Temperature Pressure (bar) Constr. rmsd 2.99088e+02 -9.69990e+00 1.87094e-04 DD step 20020499 load imb.: force 19.8% Step Time Lambda 20020500 400410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20237e+03 1.21413e+04 3.80587e+01 5.02273e+01 -9.14209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53954e+04 -1.54612e+04 -1.26846e+05 3.15236e+04 -9.53221e+04 Temperature Pressure (bar) Constr. rmsd 3.01539e+02 -3.89353e+01 1.98119e-04 DD step 20020999 load imb.: force 20.9% Step Time Lambda 20021000 400420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24902e+03 1.23161e+04 3.67903e+01 5.18943e+01 -9.18253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47532e+04 -1.53317e+04 -1.26256e+05 3.13010e+04 -9.49553e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 -2.98601e+01 1.93556e-04 DD step 20021499 load imb.: force 19.9% Step Time Lambda 20021500 400430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03356e+03 1.21875e+04 5.09637e+01 5.09055e+01 -9.09861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51635e+04 -1.53821e+04 -1.26209e+05 3.09903e+04 -9.52185e+04 Temperature Pressure (bar) Constr. rmsd 2.96437e+02 -1.35105e+01 1.93000e-04 DD step 20021999 load imb.: force 21.3% Step Time Lambda 20022000 400440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92460e+03 1.25323e+04 2.64224e+01 6.19130e+01 -9.07947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51546e+04 -1.53320e+04 -1.25736e+05 3.10088e+04 -9.47272e+04 Temperature Pressure (bar) Constr. rmsd 2.96614e+02 1.16984e+01 1.90886e-04 DD step 20022499 load imb.: force 20.8% Step Time Lambda 20022500 400450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86565e+03 1.22983e+04 3.97870e+01 5.16195e+01 -9.14624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50539e+04 -1.51996e+04 -1.26461e+05 3.13078e+04 -9.51528e+04 Temperature Pressure (bar) Constr. rmsd 2.99474e+02 9.05537e+01 1.89881e-04 DD step 20022999 load imb.: force 19.9% Step Time Lambda 20023000 400460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00721e+03 1.21339e+04 2.96257e+01 7.42700e+01 -9.08057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47645e+04 -1.52098e+04 -1.25535e+05 3.15938e+04 -9.39411e+04 Temperature Pressure (bar) Constr. rmsd 3.02210e+02 -1.75671e+01 1.98376e-04 DD step 20023499 load imb.: force 18.7% Step Time Lambda 20023500 400470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16455e+03 1.24654e+04 2.77351e+01 6.81300e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48223e+04 -1.54274e+04 -1.25640e+05 3.11976e+04 -9.44426e+04 Temperature Pressure (bar) Constr. rmsd 2.98420e+02 -7.85368e+00 1.92996e-04 DD step 20023999 load imb.: force 18.5% Step Time Lambda 20024000 400480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12365e+03 1.21181e+04 3.53143e+01 5.91076e+01 -9.10702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41292e+04 -1.51100e+04 -1.24973e+05 3.20384e+04 -9.29348e+04 Temperature Pressure (bar) Constr. rmsd 3.06463e+02 2.02309e+01 2.09809e-04 DD step 20024499 load imb.: force 20.2% Step Time Lambda 20024500 400490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96601e+03 1.23237e+04 2.58026e+01 8.51887e+01 -9.10186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48811e+04 -1.52429e+04 -1.25742e+05 3.09456e+04 -9.47964e+04 Temperature Pressure (bar) Constr. rmsd 2.96009e+02 -5.18704e+00 1.97826e-04 DD step 20024999 load imb.: force 18.9% Step Time Lambda 20025000 400500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14054e+03 1.21400e+04 2.80157e+01 7.72260e+01 -9.10326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40603e+04 -1.52060e+04 -1.24913e+05 3.12890e+04 -9.36241e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 -1.83873e+01 2.02369e-04 DD step 20025499 load imb.: force 22.1% Step Time Lambda 20025500 400510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97244e+03 1.20622e+04 3.29171e+01 6.38878e+01 -9.12481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46193e+04 -1.50576e+04 -1.25794e+05 3.12025e+04 -9.45911e+04 Temperature Pressure (bar) Constr. rmsd 2.98467e+02 -1.04700e+02 1.83202e-04 DD step 20025999 load imb.: force 17.7% Step Time Lambda 20026000 400520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97026e+03 1.23852e+04 3.59621e+01 7.14813e+01 -9.08826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54398e+04 -1.52482e+04 -1.26108e+05 3.09148e+04 -9.51928e+04 Temperature Pressure (bar) Constr. rmsd 2.95715e+02 -5.65220e+00 1.92065e-04 DD step 20026499 load imb.: force 22.8% Step Time Lambda 20026500 400530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96451e+03 1.21987e+04 2.11783e+01 5.57128e+01 -9.14759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50571e+04 -1.51755e+04 -1.26468e+05 3.16028e+04 -9.48655e+04 Temperature Pressure (bar) Constr. rmsd 3.02296e+02 2.84076e+01 1.92477e-04 DD step 20026999 load imb.: force 18.2% Step Time Lambda 20027000 400540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99999e+03 1.20338e+04 1.74588e+01 4.34118e+01 -9.08354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51555e+04 -1.51878e+04 -1.26084e+05 3.09654e+04 -9.51186e+04 Temperature Pressure (bar) Constr. rmsd 2.96199e+02 -1.65494e+01 1.87692e-04 DD step 20027499 load imb.: force 19.5% Step Time Lambda 20027500 400550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12839e+03 1.21299e+04 3.61456e+01 7.75371e+01 -9.13026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50645e+04 -1.52074e+04 -1.26202e+05 3.17218e+04 -9.44806e+04 Temperature Pressure (bar) Constr. rmsd 3.03434e+02 -8.19679e+01 2.06733e-04 DD step 20027999 load imb.: force 19.7% Step Time Lambda 20028000 400560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13933e+03 1.22993e+04 3.25904e+01 5.83731e+01 -9.05010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48330e+04 -1.52619e+04 -1.25066e+05 3.11783e+04 -9.38881e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 1.04792e+01 1.95954e-04 DD step 20028499 load imb.: force 20.2% Step Time Lambda 20028500 400570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97857e+03 1.21047e+04 3.40654e+01 7.71814e+01 -9.09350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48768e+04 -1.51809e+04 -1.25798e+05 3.14473e+04 -9.43509e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 6.01076e+01 2.00157e-04 DD step 20028999 load imb.: force 18.7% Step Time Lambda 20029000 400580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06457e+03 1.22258e+04 2.59889e+01 6.10306e+01 -9.14520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45315e+04 -1.51458e+04 -1.25752e+05 3.12916e+04 -9.44603e+04 Temperature Pressure (bar) Constr. rmsd 2.99319e+02 -2.13996e+01 1.94416e-04 DD step 20029499 load imb.: force 17.4% Step Time Lambda 20029500 400590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19944e+03 1.21702e+04 3.21245e+01 7.10864e+01 -9.13387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43841e+04 -1.51636e+04 -1.25413e+05 3.18326e+04 -9.35808e+04 Temperature Pressure (bar) Constr. rmsd 3.04495e+02 -2.71962e+01 2.01224e-04 DD step 20029999 load imb.: force 20.5% Step Time Lambda 20030000 400600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14001e+03 1.19735e+04 2.82712e+01 5.25116e+01 -9.10286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49279e+04 -1.51926e+04 -1.25955e+05 3.12764e+04 -9.46784e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 -1.29018e+00 1.93235e-04 DD step 20030499 load imb.: force 21.7% Step Time Lambda 20030500 400610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93710e+03 1.24554e+04 1.77666e+01 5.84311e+01 -9.07918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50833e+04 -1.52392e+04 -1.25646e+05 3.10405e+04 -9.46051e+04 Temperature Pressure (bar) Constr. rmsd 2.96917e+02 -2.07974e+01 2.04952e-04 DD step 20030999 load imb.: force 23.4% Step Time Lambda 20031000 400620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14730e+03 1.23500e+04 3.17870e+01 4.47998e+01 -9.09041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54973e+04 -1.53756e+04 -1.26203e+05 3.16078e+04 -9.45954e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 -2.32130e+01 2.06694e-04 DD step 20031499 load imb.: force 21.8% Step Time Lambda 20031500 400630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17529e+03 1.23313e+04 6.03112e+01 4.29345e+01 -9.09128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54968e+04 -1.53454e+04 -1.26145e+05 3.12239e+04 -9.49211e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 5.80900e+01 2.05192e-04 DD step 20031999 load imb.: force 17.8% Step Time Lambda 20032000 400640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24730e+03 1.20633e+04 2.35414e+01 6.75762e+01 -9.12265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43876e+04 -1.52896e+04 -1.25502e+05 3.18804e+04 -9.36214e+04 Temperature Pressure (bar) Constr. rmsd 3.04952e+02 -4.90063e+00 2.00747e-04 DD step 20032499 load imb.: force 20.8% Step Time Lambda 20032500 400650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96320e+03 1.22004e+04 1.58065e+01 6.84623e+01 -9.10502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44840e+04 -1.51108e+04 -1.25397e+05 3.10933e+04 -9.43040e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 1.31219e+00 2.02172e-04 DD step 20032999 load imb.: force 20.4% Step Time Lambda 20033000 400660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03922e+03 1.20112e+04 3.89986e+01 4.58420e+01 -9.10734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41596e+04 -1.50725e+04 -1.25170e+05 3.15711e+04 -9.35991e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 2.92132e+01 2.00845e-04 DD step 20033499 load imb.: force 20.7% Step Time Lambda 20033500 400670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78753e+03 1.22490e+04 3.17199e+01 8.44200e+01 -9.09196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47033e+04 -1.51901e+04 -1.25660e+05 3.13095e+04 -9.43508e+04 Temperature Pressure (bar) Constr. rmsd 2.99490e+02 -6.23935e+01 1.89132e-04 DD step 20033999 load imb.: force 24.0% Step Time Lambda 20034000 400680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93124e+03 1.23159e+04 2.55451e+01 4.40540e+01 -9.06701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47767e+04 -1.53146e+04 -1.25445e+05 3.12855e+04 -9.41592e+04 Temperature Pressure (bar) Constr. rmsd 2.99261e+02 -7.10867e+01 1.94217e-04 DD step 20034499 load imb.: force 19.7% Step Time Lambda 20034500 400690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93022e+03 1.23419e+04 3.55985e+01 7.93375e+01 -9.15360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46063e+04 -1.52285e+04 -1.25984e+05 3.14884e+04 -9.44953e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 -5.69234e+01 1.90223e-04 DD step 20034999 load imb.: force 20.2% Step Time Lambda 20035000 400700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05656e+03 1.19834e+04 2.67320e+01 7.00693e+01 -9.14684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40291e+04 -1.52360e+04 -1.25597e+05 3.10506e+04 -9.45461e+04 Temperature Pressure (bar) Constr. rmsd 2.97014e+02 -1.08294e+02 1.95703e-04 DD step 20035499 load imb.: force 17.5% Step Time Lambda 20035500 400710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06913e+03 1.21454e+04 2.63035e+01 6.66676e+01 -9.11012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44912e+04 -1.51854e+04 -1.25470e+05 3.13810e+04 -9.40893e+04 Temperature Pressure (bar) Constr. rmsd 3.00174e+02 3.04505e+01 1.96692e-04 DD step 20035999 load imb.: force 20.5% Step Time Lambda 20036000 400720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09969e+03 1.20028e+04 2.63824e+01 4.84211e+01 -9.14540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46613e+04 -1.51872e+04 -1.26125e+05 3.10718e+04 -9.50534e+04 Temperature Pressure (bar) Constr. rmsd 2.97217e+02 5.16751e+01 1.93045e-04 DD step 20036499 load imb.: force 18.2% Step Time Lambda 20036500 400730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94802e+03 1.22514e+04 2.77653e+01 4.10786e+01 -9.10194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53334e+04 -1.51962e+04 -1.26281e+05 3.15612e+04 -9.47195e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 5.73885e+01 2.06174e-04 DD step 20036999 load imb.: force 21.5% Step Time Lambda 20037000 400740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18353e+03 1.23072e+04 3.09478e+01 8.98362e+01 -9.12675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51934e+04 -1.52779e+04 -1.26127e+05 3.15099e+04 -9.46175e+04 Temperature Pressure (bar) Constr. rmsd 3.01407e+02 -4.94192e+01 1.89194e-04 DD step 20037499 load imb.: force 19.3% Step Time Lambda 20037500 400750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06730e+03 1.21140e+04 2.77214e+01 4.47698e+01 -9.15052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44059e+04 -1.51986e+04 -1.25856e+05 3.12300e+04 -9.46260e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 -2.98863e+01 1.90119e-04 DD step 20037999 load imb.: force 23.4% Step Time Lambda 20038000 400760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22779e+03 1.24095e+04 2.85121e+01 5.56864e+01 -9.06752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51987e+04 -1.52230e+04 -1.25375e+05 3.09542e+04 -9.44212e+04 Temperature Pressure (bar) Constr. rmsd 2.96092e+02 1.11934e+02 1.94905e-04 DD step 20038499 load imb.: force 17.7% Step Time Lambda 20038500 400770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29529e+03 1.22038e+04 4.21274e+01 6.15178e+01 -9.15179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45622e+04 -1.54477e+04 -1.25925e+05 3.12792e+04 -9.46458e+04 Temperature Pressure (bar) Constr. rmsd 2.99200e+02 -1.13959e+02 1.93795e-04 DD step 20038999 load imb.: force 20.5% Step Time Lambda 20039000 400780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03371e+03 1.23523e+04 3.62997e+01 6.33055e+01 -9.09415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52455e+04 -1.53439e+04 -1.26045e+05 3.16670e+04 -9.43782e+04 Temperature Pressure (bar) Constr. rmsd 3.02910e+02 3.82062e+01 2.00459e-04 DD step 20039499 load imb.: force 18.1% Step Time Lambda 20039500 400790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18551e+03 1.21660e+04 4.39583e+01 3.67842e+01 -9.11417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51943e+04 -1.51791e+04 -1.26083e+05 3.10511e+04 -9.50319e+04 Temperature Pressure (bar) Constr. rmsd 2.97019e+02 1.60184e+02 1.95619e-04 DD step 20039999 load imb.: force 18.8% Step Time Lambda 20040000 400800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91347e+03 1.23638e+04 3.54499e+01 8.33717e+01 -9.11163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47904e+04 -1.52995e+04 -1.25810e+05 3.12096e+04 -9.46004e+04 Temperature Pressure (bar) Constr. rmsd 2.98535e+02 1.02610e+01 1.98214e-04 DD step 20040499 load imb.: force 19.1% Step Time Lambda 20040500 400810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93238e+03 1.22449e+04 3.16438e+01 6.98750e+01 -9.06917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49589e+04 -1.53701e+04 -1.25742e+05 3.15395e+04 -9.42024e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 4.19112e+01 1.99213e-04 DD step 20040999 load imb.: force 19.6% Step Time Lambda 20041000 400820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04510e+03 1.21179e+04 3.21138e+01 5.66053e+01 -9.12278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41465e+04 -1.52037e+04 -1.25326e+05 3.15645e+04 -9.37618e+04 Temperature Pressure (bar) Constr. rmsd 3.01930e+02 1.03718e+01 2.01323e-04 DD step 20041499 load imb.: force 19.5% Step Time Lambda 20041500 400830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09379e+03 1.21749e+04 2.96546e+01 5.74108e+01 -9.11278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45426e+04 -1.52142e+04 -1.25529e+05 3.12851e+04 -9.42438e+04 Temperature Pressure (bar) Constr. rmsd 2.99258e+02 1.31869e+01 1.91561e-04 DD step 20041999 load imb.: force 20.0% Step Time Lambda 20042000 400840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11608e+03 1.23200e+04 2.99633e+01 5.49267e+01 -9.11747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46558e+04 -1.53228e+04 -1.25632e+05 3.10821e+04 -9.45502e+04 Temperature Pressure (bar) Constr. rmsd 2.97316e+02 -1.29196e+02 1.89394e-04 DD step 20042499 load imb.: force 18.7% Step Time Lambda 20042500 400850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04538e+03 1.22245e+04 2.63712e+01 8.08869e+01 -9.02943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55230e+04 -1.51996e+04 -1.25640e+05 3.13416e+04 -9.42982e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 9.23708e+01 1.95395e-04 DD step 20042999 load imb.: force 17.7% Step Time Lambda 20043000 400860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30031e+03 1.23649e+04 3.07385e+01 3.62362e+01 -9.10810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52411e+04 -1.53856e+04 -1.25976e+05 3.11635e+04 -9.48121e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 4.41613e+01 1.90630e-04 DD step 20043499 load imb.: force 18.3% Step Time Lambda 20043500 400870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06610e+03 1.23159e+04 4.88699e+01 4.09485e+01 -9.13574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49570e+04 -1.51556e+04 -1.25998e+05 3.14768e+04 -9.45214e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 2.59457e+01 2.01155e-04 DD step 20043999 load imb.: force 17.1% Step Time Lambda 20044000 400880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03919e+03 1.20480e+04 3.33612e+01 5.81886e+01 -9.15614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40198e+04 -1.50253e+04 -1.25428e+05 3.15384e+04 -9.38894e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 9.83904e+01 1.94078e-04 DD step 20044499 load imb.: force 20.4% Step Time Lambda 20044500 400890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00821e+03 1.22370e+04 3.69868e+01 6.88223e+01 -9.17186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43518e+04 -1.52420e+04 -1.25961e+05 3.17627e+04 -9.41987e+04 Temperature Pressure (bar) Constr. rmsd 3.03825e+02 8.90291e+01 2.03196e-04 DD step 20044999 load imb.: force 22.3% Step Time Lambda 20045000 400900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01964e+03 1.25637e+04 4.39112e+01 6.27956e+01 -9.15177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51716e+04 -1.54146e+04 -1.26414e+05 3.13963e+04 -9.50177e+04 Temperature Pressure (bar) Constr. rmsd 3.00321e+02 -1.39920e+02 1.98541e-04 DD step 20045499 load imb.: force 19.3% Step Time Lambda 20045500 400910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96676e+03 1.22583e+04 2.88105e+01 5.00418e+01 -9.10150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55854e+04 -1.52877e+04 -1.26584e+05 3.12323e+04 -9.53519e+04 Temperature Pressure (bar) Constr. rmsd 2.98752e+02 1.43769e+01 2.04847e-04 DD step 20045999 load imb.: force 20.3% Step Time Lambda 20046000 400920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16562e+03 1.21680e+04 3.20335e+01 6.49111e+01 -9.14772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50152e+04 -1.52439e+04 -1.26306e+05 3.12676e+04 -9.50382e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 8.66517e+01 2.07407e-04 DD step 20046499 load imb.: force 20.0% Step Time Lambda 20046500 400930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78834e+03 1.23159e+04 3.26271e+01 4.61355e+01 -9.12696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49337e+04 -1.51369e+04 -1.26157e+05 3.15897e+04 -9.45676e+04 Temperature Pressure (bar) Constr. rmsd 3.02171e+02 1.69992e+01 2.00019e-04 DD step 20046999 load imb.: force 21.6% Step Time Lambda 20047000 400940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16678e+03 1.21475e+04 2.67404e+01 6.02076e+01 -9.14727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48752e+04 -1.53393e+04 -1.26286e+05 3.13459e+04 -9.49401e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 2.81255e+01 1.87551e-04 DD step 20047499 load imb.: force 18.4% Step Time Lambda 20047500 400950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07102e+03 1.20687e+04 3.32521e+01 3.94413e+01 -9.13297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43498e+04 -1.51413e+04 -1.25608e+05 3.11068e+04 -9.45016e+04 Temperature Pressure (bar) Constr. rmsd 2.97551e+02 9.35586e+00 1.84634e-04 DD step 20047999 load imb.: force 20.6% Step Time Lambda 20048000 400960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05738e+03 1.22920e+04 4.11584e+01 6.88276e+01 -9.11104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46419e+04 -1.52737e+04 -1.25567e+05 3.14207e+04 -9.41461e+04 Temperature Pressure (bar) Constr. rmsd 3.00554e+02 -8.39769e+01 1.95543e-04 DD step 20048499 load imb.: force 19.3% Step Time Lambda 20048500 400970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01470e+03 1.23301e+04 2.83812e+01 5.90306e+01 -9.13484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47736e+04 -1.51532e+04 -1.25843e+05 3.15434e+04 -9.42996e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 5.14116e+01 2.03507e-04 DD step 20048999 load imb.: force 19.4% Step Time Lambda 20049000 400980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06711e+03 1.21232e+04 2.96509e+01 6.61311e+01 -9.11386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45049e+04 -1.50989e+04 -1.25456e+05 3.21798e+04 -9.32765e+04 Temperature Pressure (bar) Constr. rmsd 3.07815e+02 1.11865e+02 1.93895e-04 DD step 20049499 load imb.: force 20.2% Step Time Lambda 20049500 400990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17807e+03 1.23858e+04 1.61296e+01 6.15826e+01 -9.08941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56386e+04 -1.53408e+04 -1.26232e+05 3.13702e+04 -9.48618e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 1.29336e+02 1.88704e-04 DD step 20049999 load imb.: force 17.4% Step Time Lambda 20050000 401000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98173e+03 1.22942e+04 2.77108e+01 5.53441e+01 -9.13906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50697e+04 -1.53494e+04 -1.26451e+05 3.13235e+04 -9.51272e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 -8.13346e+01 1.88123e-04 DD step 20050499 load imb.: force 19.8% Step Time Lambda 20050500 401010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23551e+03 1.22236e+04 3.80091e+01 6.63697e+01 -9.09751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47445e+04 -1.52963e+04 -1.25452e+05 3.12250e+04 -9.42274e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 -4.46766e+01 1.90098e-04 DD step 20050999 load imb.: force 19.2% Step Time Lambda 20051000 401020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15602e+03 1.22989e+04 2.00049e+01 8.07191e+01 -9.11715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43912e+04 -1.52730e+04 -1.25280e+05 3.13758e+04 -9.39042e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 2.51427e+00 1.87857e-04 DD step 20051499 load imb.: force 18.1% Step Time Lambda 20051500 401030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92797e+03 1.23591e+04 3.25084e+01 5.82447e+01 -9.06564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51996e+04 -1.52372e+04 -1.25715e+05 3.18021e+04 -9.39133e+04 Temperature Pressure (bar) Constr. rmsd 3.04203e+02 -2.37654e+01 1.94742e-04 DD step 20051999 load imb.: force 19.3% Step Time Lambda 20052000 401040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03474e+03 1.23501e+04 3.27157e+01 7.12692e+01 -9.13165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46463e+04 -1.52326e+04 -1.25707e+05 3.11669e+04 -9.45396e+04 Temperature Pressure (bar) Constr. rmsd 2.98127e+02 -3.35158e+01 1.88527e-04 DD step 20052499 load imb.: force 17.4% Step Time Lambda 20052500 401050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02231e+03 1.20458e+04 2.87968e+01 6.62441e+01 -9.14287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48853e+04 -1.52047e+04 -1.26356e+05 3.15493e+04 -9.48062e+04 Temperature Pressure (bar) Constr. rmsd 3.01784e+02 -1.08768e+01 2.04254e-04 DD step 20052999 load imb.: force 21.7% Step Time Lambda 20053000 401060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07700e+03 1.21752e+04 1.52557e+01 4.62492e+01 -9.12857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52504e+04 -1.52070e+04 -1.26429e+05 3.14436e+04 -9.49858e+04 Temperature Pressure (bar) Constr. rmsd 3.00774e+02 1.23039e+02 1.88846e-04 DD step 20053499 load imb.: force 18.3% Step Time Lambda 20053500 401070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10599e+03 1.21867e+04 4.00364e+01 4.99786e+01 -9.10743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51438e+04 -1.52133e+04 -1.26049e+05 3.13757e+04 -9.46730e+04 Temperature Pressure (bar) Constr. rmsd 3.00124e+02 4.57870e+01 1.91491e-04 DD step 20053999 load imb.: force 19.4% Step Time Lambda 20054000 401080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98780e+03 1.22686e+04 2.27677e+01 5.26056e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47096e+04 -1.53947e+04 -1.25889e+05 3.12948e+04 -9.45939e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 3.06668e+00 1.82494e-04 DD step 20054499 load imb.: force 22.0% Step Time Lambda 20054500 401090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21754e+03 1.21555e+04 2.76089e+01 9.13596e+01 -9.16665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42831e+04 -1.53635e+04 -1.25821e+05 3.15802e+04 -9.42410e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 -5.39950e+01 1.93444e-04 DD step 20054999 load imb.: force 22.2% Step Time Lambda 20055000 401100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91759e+03 1.21990e+04 2.45050e+01 5.50974e+01 -9.10189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43859e+04 -1.52532e+04 -1.25462e+05 3.10566e+04 -9.44052e+04 Temperature Pressure (bar) Constr. rmsd 2.97072e+02 -7.56152e+01 1.91463e-04 DD step 20055499 load imb.: force 18.2% Step Time Lambda 20055500 401110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11323e+03 1.21521e+04 3.00390e+01 5.46369e+01 -9.13215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44890e+04 -1.52116e+04 -1.25672e+05 3.16197e+04 -9.40524e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 6.14634e+00 1.95199e-04 DD step 20055999 load imb.: force 17.9% Step Time Lambda 20056000 401120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18758e+03 1.23194e+04 2.53495e+01 8.91875e+01 -9.11840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48950e+04 -1.53263e+04 -1.25784e+05 3.13929e+04 -9.43909e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 8.76158e+01 1.83625e-04 DD step 20056499 load imb.: force 20.6% Step Time Lambda 20056500 401130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04562e+03 1.24137e+04 2.83623e+01 4.88104e+01 -9.07423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55207e+04 -1.53804e+04 -1.26107e+05 3.11101e+04 -9.49968e+04 Temperature Pressure (bar) Constr. rmsd 2.97584e+02 6.91772e+01 1.85381e-04 DD step 20056999 load imb.: force 18.0% Step Time Lambda 20057000 401140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98912e+03 1.20029e+04 2.48314e+01 7.86404e+01 -9.14516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39491e+04 -1.51029e+04 -1.25408e+05 3.13269e+04 -9.40812e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 -4.50974e+01 2.00171e-04 DD step 20057499 load imb.: force 18.2% Step Time Lambda 20057500 401150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97301e+03 1.21665e+04 1.91477e+01 6.17629e+01 -9.08935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43623e+04 -1.52990e+04 -1.25334e+05 3.16858e+04 -9.36485e+04 Temperature Pressure (bar) Constr. rmsd 3.03090e+02 -4.99802e+01 1.98610e-04 DD step 20057999 load imb.: force 19.1% Step Time Lambda 20058000 401160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09457e+03 1.25566e+04 1.99337e+01 5.60225e+01 -9.13021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49203e+04 -1.53367e+04 -1.25832e+05 3.18559e+04 -9.39760e+04 Temperature Pressure (bar) Constr. rmsd 3.04718e+02 -7.33126e+01 1.96837e-04 DD step 20058499 load imb.: force 24.2% Step Time Lambda 20058500 401170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99175e+03 1.23546e+04 3.22615e+01 7.04399e+01 -9.09208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46269e+04 -1.53201e+04 -1.25419e+05 3.16527e+04 -9.37661e+04 Temperature Pressure (bar) Constr. rmsd 3.02773e+02 7.00966e+01 1.93771e-04 DD step 20058999 load imb.: force 20.9% Step Time Lambda 20059000 401180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98052e+03 1.21023e+04 2.05505e+01 6.80167e+01 -9.07176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47621e+04 -1.51552e+04 -1.25463e+05 3.18695e+04 -9.35940e+04 Temperature Pressure (bar) Constr. rmsd 3.04847e+02 -7.62226e+01 2.03469e-04 DD step 20059499 load imb.: force 20.5% Step Time Lambda 20059500 401190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12575e+03 1.22706e+04 2.79593e+01 7.04794e+01 -9.08733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48050e+04 -1.53257e+04 -1.25509e+05 3.16037e+04 -9.39054e+04 Temperature Pressure (bar) Constr. rmsd 3.02305e+02 -9.74268e+00 2.00811e-04 DD step 20059999 load imb.: force 19.8% Step Time Lambda 20060000 401200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17236e+03 1.20630e+04 2.74073e+01 5.40988e+01 -9.03494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50549e+04 -1.52730e+04 -1.25360e+05 3.11610e+04 -9.41993e+04 Temperature Pressure (bar) Constr. rmsd 2.98071e+02 3.67676e+01 1.88356e-04 DD step 20060499 load imb.: force 18.5% Step Time Lambda 20060500 401210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05569e+03 1.23045e+04 2.65000e+01 6.79114e+01 -9.07560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53240e+04 -1.53421e+04 -1.25967e+05 3.17072e+04 -9.42603e+04 Temperature Pressure (bar) Constr. rmsd 3.03295e+02 -1.32123e+00 1.86062e-04 DD step 20060999 load imb.: force 22.0% Step Time Lambda 20061000 401220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98998e+03 1.21532e+04 3.73538e+01 3.84784e+01 -9.15952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47680e+04 -1.52392e+04 -1.26383e+05 3.14964e+04 -9.48870e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 -8.71249e+01 1.94729e-04 DD step 20061499 load imb.: force 17.0% Step Time Lambda 20061500 401230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94558e+03 1.23198e+04 2.93161e+01 5.24042e+01 -9.06931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51381e+04 -1.53025e+04 -1.25787e+05 3.12512e+04 -9.45355e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 -6.80593e+01 1.93569e-04 DD step 20061999 load imb.: force 17.9% Step Time Lambda 20062000 401240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99747e+03 1.21331e+04 3.86995e+01 5.75375e+01 -9.13492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44519e+04 -1.51231e+04 -1.25697e+05 3.15320e+04 -9.41653e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 2.03819e+01 1.99794e-04 DD step 20062499 load imb.: force 15.9% Step Time Lambda 20062500 401250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19465e+03 1.21950e+04 2.50318e+01 5.00596e+01 -9.16325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53845e+04 -1.53560e+04 -1.26908e+05 3.13155e+04 -9.55928e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 7.04951e+01 2.07654e-04 DD step 20062999 load imb.: force 19.2% Step Time Lambda 20063000 401260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89894e+03 1.20184e+04 3.35513e+01 5.24548e+01 -9.11478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39065e+04 -1.50787e+04 -1.25130e+05 3.12608e+04 -9.38688e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 3.42862e+01 2.01243e-04 DD step 20063499 load imb.: force 19.7% Step Time Lambda 20063500 401270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08037e+03 1.20073e+04 1.15464e+01 5.27925e+01 -9.14233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41209e+04 -1.50915e+04 -1.25484e+05 3.12641e+04 -9.42197e+04 Temperature Pressure (bar) Constr. rmsd 2.99056e+02 -7.20357e+01 1.94989e-04 DD step 20063999 load imb.: force 22.9% Step Time Lambda 20064000 401280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12283e+03 1.21687e+04 1.81523e+01 4.14649e+01 -9.11716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44397e+04 -1.50850e+04 -1.25345e+05 3.15676e+04 -9.37775e+04 Temperature Pressure (bar) Constr. rmsd 3.01960e+02 3.09712e+01 1.97020e-04 DD step 20064499 load imb.: force 17.8% Step Time Lambda 20064500 401290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16300e+03 1.21572e+04 2.53965e+01 5.19718e+01 -9.16325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46464e+04 -1.51105e+04 -1.25992e+05 3.15728e+04 -9.44190e+04 Temperature Pressure (bar) Constr. rmsd 3.02009e+02 1.53049e+01 1.95912e-04 DD step 20064999 load imb.: force 22.6% Step Time Lambda 20065000 401300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91791e+03 1.23713e+04 1.97173e+01 8.32717e+01 -9.10267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48352e+04 -1.52482e+04 -1.25718e+05 3.16479e+04 -9.40699e+04 Temperature Pressure (bar) Constr. rmsd 3.02728e+02 -8.36464e+01 2.05355e-04 DD step 20065499 load imb.: force 17.1% Step Time Lambda 20065500 401310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96198e+03 1.21351e+04 4.32599e+01 4.15743e+01 -9.13004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43062e+04 -1.52554e+04 -1.25680e+05 3.16604e+04 -9.40197e+04 Temperature Pressure (bar) Constr. rmsd 3.02847e+02 -1.02071e+01 2.11537e-04 DD step 20065999 load imb.: force 19.7% Step Time Lambda 20066000 401320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25551e+03 1.23344e+04 2.67841e+01 6.43590e+01 -9.08254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56354e+04 -1.53966e+04 -1.26176e+05 3.18106e+04 -9.43659e+04 Temperature Pressure (bar) Constr. rmsd 3.04284e+02 1.50320e+02 1.98883e-04 DD step 20066499 load imb.: force 20.0% Step Time Lambda 20066500 401330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14548e+03 1.20913e+04 4.53941e+01 6.45881e+01 -9.10436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44523e+04 -1.51596e+04 -1.25309e+05 3.11813e+04 -9.41274e+04 Temperature Pressure (bar) Constr. rmsd 2.98264e+02 -7.84745e+01 2.10407e-04 DD step 20066999 load imb.: force 15.6% Step Time Lambda 20067000 401340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07988e+03 1.19735e+04 2.83029e+01 5.32776e+01 -9.08661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42827e+04 -1.51166e+04 -1.25131e+05 3.12749e+04 -9.38557e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 -8.67737e+01 1.86103e-04 DD step 20067499 load imb.: force 19.5% Step Time Lambda 20067500 401350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13779e+03 1.21094e+04 2.49814e+01 7.44540e+01 -9.09931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49688e+04 -1.53173e+04 -1.25933e+05 3.12831e+04 -9.46495e+04 Temperature Pressure (bar) Constr. rmsd 2.99238e+02 3.15269e+01 1.85910e-04 DD step 20067999 load imb.: force 17.9% Step Time Lambda 20068000 401360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14449e+03 1.24190e+04 2.93013e+01 4.36674e+01 -9.09141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45873e+04 -1.53069e+04 -1.25172e+05 3.14947e+04 -9.36773e+04 Temperature Pressure (bar) Constr. rmsd 3.01262e+02 -8.08314e+01 1.98856e-04 DD step 20068499 load imb.: force 19.7% Step Time Lambda 20068500 401370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09339e+03 1.24947e+04 2.09591e+01 7.16767e+01 -9.11933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45360e+04 -1.53024e+04 -1.25351e+05 3.18288e+04 -9.35221e+04 Temperature Pressure (bar) Constr. rmsd 3.04458e+02 3.49069e+01 2.02561e-04 DD step 20068999 load imb.: force 17.6% Step Time Lambda 20069000 401380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36495e+03 1.22535e+04 2.40259e+01 6.46043e+01 -9.15703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49944e+04 -1.52611e+04 -1.26119e+05 3.16791e+04 -9.44395e+04 Temperature Pressure (bar) Constr. rmsd 3.03026e+02 3.24685e+01 1.92200e-04 DD step 20069499 load imb.: force 20.6% Step Time Lambda 20069500 401390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98571e+03 1.20829e+04 1.61857e+01 5.61251e+01 -9.13180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45563e+04 -1.51034e+04 -1.25837e+05 3.14959e+04 -9.43409e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 -5.62698e+01 1.95130e-04 DD step 20069999 load imb.: force 21.4% Step Time Lambda 20070000 401400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20189e+03 1.21035e+04 3.14961e+01 7.56958e+01 -9.17396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43004e+04 -1.51891e+04 -1.25817e+05 3.13638e+04 -9.44527e+04 Temperature Pressure (bar) Constr. rmsd 3.00010e+02 4.25038e+01 1.97406e-04 DD step 20070499 load imb.: force 22.2% Step Time Lambda 20070500 401410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03784e+03 1.21054e+04 2.52868e+01 5.99095e+01 -9.07406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46855e+04 -1.51664e+04 -1.25364e+05 3.13662e+04 -9.39978e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 2.77235e+01 1.86703e-04 DD step 20070999 load imb.: force 21.4% Step Time Lambda 20071000 401420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18509e+03 1.22597e+04 2.69103e+01 7.23732e+01 -9.05853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48013e+04 -1.52635e+04 -1.25106e+05 3.17557e+04 -9.33503e+04 Temperature Pressure (bar) Constr. rmsd 3.03759e+02 -7.03792e+01 2.14706e-04 DD step 20071499 load imb.: force 16.7% Step Time Lambda 20071500 401430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18307e+03 1.21921e+04 2.02845e+01 6.34049e+01 -9.13515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45300e+04 -1.52525e+04 -1.25675e+05 3.12039e+04 -9.44712e+04 Temperature Pressure (bar) Constr. rmsd 2.98481e+02 -1.14455e+01 2.02553e-04 DD step 20071999 load imb.: force 19.2% Step Time Lambda 20072000 401440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12542e+03 1.22669e+04 1.59565e+01 5.74236e+01 -9.10005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55991e+04 -1.53898e+04 -1.26524e+05 3.14504e+04 -9.50733e+04 Temperature Pressure (bar) Constr. rmsd 3.00839e+02 2.91205e+01 1.99379e-04 DD step 20072499 load imb.: force 21.0% Step Time Lambda 20072500 401450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11985e+03 1.19409e+04 1.92734e+01 6.93680e+01 -9.08727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42812e+04 -1.51498e+04 -1.25154e+05 3.13338e+04 -9.38205e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 -2.30805e+01 1.93151e-04 DD step 20072999 load imb.: force 20.4% Step Time Lambda 20073000 401460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00428e+03 1.22038e+04 2.18773e+01 4.32039e+01 -9.13661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50344e+04 -1.52723e+04 -1.26400e+05 3.17674e+04 -9.46322e+04 Temperature Pressure (bar) Constr. rmsd 3.03871e+02 1.33668e+02 1.99075e-04 DD step 20073499 load imb.: force 18.9% Step Time Lambda 20073500 401470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98681e+03 1.23507e+04 3.50320e+01 6.10107e+01 -9.14669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52743e+04 -1.54182e+04 -1.26726e+05 3.09740e+04 -9.57518e+04 Temperature Pressure (bar) Constr. rmsd 2.96282e+02 -2.56512e+01 1.90287e-04 DD step 20073999 load imb.: force 20.6% Step Time Lambda 20074000 401480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14401e+03 1.21286e+04 3.73114e+01 7.81428e+01 -9.11084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44760e+04 -1.53133e+04 -1.25510e+05 3.09465e+04 -9.45630e+04 Temperature Pressure (bar) Constr. rmsd 2.96018e+02 -6.59809e+01 1.94140e-04 DD step 20074499 load imb.: force 19.0% Step Time Lambda 20074500 401490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00311e+03 1.21206e+04 2.95933e+01 4.58356e+01 -9.07398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48676e+04 -1.51326e+04 -1.25541e+05 3.11515e+04 -9.43894e+04 Temperature Pressure (bar) Constr. rmsd 2.97979e+02 -1.82504e+01 2.01151e-04 DD step 20074999 load imb.: force 20.5% Step Time Lambda 20075000 401500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89326e+03 1.23470e+04 2.06378e+01 7.37971e+01 -9.16595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55210e+04 -1.52508e+04 -1.27097e+05 3.11908e+04 -9.59057e+04 Temperature Pressure (bar) Constr. rmsd 2.98356e+02 1.00751e+01 1.92414e-04 DD step 20075499 load imb.: force 21.1% Step Time Lambda 20075500 401510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02543e+03 1.22062e+04 1.68804e+01 5.76955e+01 -9.16144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51167e+04 -1.52507e+04 -1.26676e+05 3.14087e+04 -9.52669e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 3.75634e+01 1.98546e-04 DD step 20075999 load imb.: force 18.7% Step Time Lambda 20076000 401520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00398e+03 1.20193e+04 1.86053e+01 6.90963e+01 -9.16858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48075e+04 -1.51327e+04 -1.26515e+05 3.16152e+04 -9.48998e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 4.25505e+01 2.04618e-04 DD step 20076499 load imb.: force 17.8% Step Time Lambda 20076500 401530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06353e+03 1.23044e+04 1.57937e+01 5.10706e+01 -9.08111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48497e+04 -1.52766e+04 -1.25503e+05 3.14079e+04 -9.40948e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 3.85943e+01 2.00453e-04 DD step 20076999 load imb.: force 17.1% Step Time Lambda 20077000 401540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95725e+03 1.21887e+04 2.37286e+01 3.98342e+01 -9.09432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49660e+04 -1.50834e+04 -1.25783e+05 3.08897e+04 -9.48934e+04 Temperature Pressure (bar) Constr. rmsd 2.95475e+02 -6.21381e+01 1.88835e-04 DD step 20077499 load imb.: force 22.4% Step Time Lambda 20077500 401550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09874e+03 1.24123e+04 3.00903e+01 4.50495e+01 -9.08897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49285e+04 -1.53621e+04 -1.25594e+05 3.16508e+04 -9.39434e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 -1.60611e+01 2.04522e-04 DD step 20077999 load imb.: force 20.5% Step Time Lambda 20078000 401560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08040e+03 1.24936e+04 1.87536e+01 8.08987e+01 -9.14118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49767e+04 -1.52862e+04 -1.26001e+05 3.12260e+04 -9.47750e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 1.47433e+00 1.90184e-04 DD step 20078499 load imb.: force 17.7% Step Time Lambda 20078500 401570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94057e+03 1.23313e+04 2.73752e+01 4.60385e+01 -9.04372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48767e+04 -1.53355e+04 -1.25304e+05 3.14208e+04 -9.38832e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 -1.44822e+01 2.00583e-04 DD step 20078999 load imb.: force 16.8% Step Time Lambda 20079000 401580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31317e+03 1.21270e+04 2.46531e+01 6.59701e+01 -9.09094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49984e+04 -1.53570e+04 -1.25734e+05 3.13745e+04 -9.43595e+04 Temperature Pressure (bar) Constr. rmsd 3.00112e+02 -2.19877e+01 1.98384e-04 DD step 20079499 load imb.: force 20.2% Step Time Lambda 20079500 401590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28675e+03 1.22304e+04 2.02349e+01 5.98555e+01 -9.16509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45144e+04 -1.53829e+04 -1.25951e+05 3.14783e+04 -9.44726e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 7.66878e+01 2.00851e-04 DD step 20079999 load imb.: force 20.0% Step Time Lambda 20080000 401600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02125e+03 1.20915e+04 2.29815e+01 7.73960e+01 -9.11293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49081e+04 -1.51775e+04 -1.26002e+05 3.09689e+04 -9.50329e+04 Temperature Pressure (bar) Constr. rmsd 2.96232e+02 7.40118e+01 1.78802e-04 DD step 20080499 load imb.: force 19.2% Step Time Lambda 20080500 401610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08111e+03 1.24191e+04 2.67610e+01 9.37261e+01 -9.12855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58742e+04 -1.54142e+04 -1.26953e+05 3.11409e+04 -9.58124e+04 Temperature Pressure (bar) Constr. rmsd 2.97878e+02 9.01627e+01 1.97243e-04 DD step 20080999 load imb.: force 21.2% Step Time Lambda 20081000 401620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04387e+03 1.23401e+04 2.77983e+01 8.02890e+01 -9.11422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48498e+04 -1.53778e+04 -1.25878e+05 3.14898e+04 -9.43880e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 -1.47806e+01 2.08856e-04 DD step 20081499 load imb.: force 18.0% Step Time Lambda 20081500 401630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04518e+03 1.23004e+04 3.13125e+01 7.27105e+01 -9.11963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48149e+04 -1.53109e+04 -1.25872e+05 3.13452e+04 -9.45273e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 -2.11673e+00 1.95054e-04 DD step 20081999 load imb.: force 17.2% Step Time Lambda 20082000 401640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87534e+03 1.21953e+04 2.64895e+01 5.45760e+01 -9.11646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45703e+04 -1.52419e+04 -1.25825e+05 3.12620e+04 -9.45631e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 -3.91818e+01 2.08006e-04 DD step 20082499 load imb.: force 16.8% Step Time Lambda 20082500 401650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13606e+03 1.22784e+04 3.19578e+01 3.63439e+01 -9.13741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38905e+04 -1.52552e+04 -1.25037e+05 3.12409e+04 -9.37961e+04 Temperature Pressure (bar) Constr. rmsd 2.98834e+02 -3.84478e+01 1.96666e-04 DD step 20082999 load imb.: force 18.8% Step Time Lambda 20083000 401660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10826e+03 1.22474e+04 2.84155e+01 6.74664e+01 -9.13020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49038e+04 -1.52659e+04 -1.26020e+05 3.13898e+04 -9.46304e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 -7.59620e+01 2.01052e-04 DD step 20083499 load imb.: force 18.1% Step Time Lambda 20083500 401670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08545e+03 1.23304e+04 3.04310e+01 7.17741e+01 -9.08218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44298e+04 -1.52802e+04 -1.25014e+05 3.12991e+04 -9.37147e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 5.32495e+01 1.89238e-04 DD step 20083999 load imb.: force 17.7% Step Time Lambda 20084000 401680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00481e+03 1.24182e+04 3.08787e+01 7.45112e+01 -9.14068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48641e+04 -1.53262e+04 -1.26069e+05 3.18641e+04 -9.42046e+04 Temperature Pressure (bar) Constr. rmsd 3.04796e+02 -2.33145e+01 2.18676e-04 DD step 20084499 load imb.: force 19.7% Step Time Lambda 20084500 401690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26049e+03 1.20857e+04 2.13337e+01 5.60423e+01 -9.11457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39762e+04 -1.52389e+04 -1.24937e+05 3.13947e+04 -9.35426e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 -3.37863e+01 2.00316e-04 DD step 20084999 load imb.: force 20.9% Step Time Lambda 20085000 401700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04693e+03 1.22766e+04 3.68043e+01 5.69696e+01 -9.07490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49123e+04 -1.52073e+04 -1.25451e+05 3.10030e+04 -9.44484e+04 Temperature Pressure (bar) Constr. rmsd 2.96559e+02 1.61721e+01 1.96871e-04 DD step 20085499 load imb.: force 19.9% Step Time Lambda 20085500 401710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96798e+03 1.23282e+04 4.67333e+01 4.80838e+01 -9.05964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45911e+04 -1.51531e+04 -1.24950e+05 3.14594e+04 -9.34902e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 1.06362e+02 2.08749e-04 DD step 20085999 load imb.: force 21.6% Step Time Lambda 20086000 401720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30104e+03 1.23280e+04 3.96326e+01 7.37030e+01 -9.09197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43963e+04 -1.53317e+04 -1.24905e+05 3.12446e+04 -9.36608e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 3.18940e+01 2.00939e-04 DD step 20086499 load imb.: force 21.8% Step Time Lambda 20086500 401730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08090e+03 1.24337e+04 3.16330e+01 7.07213e+01 -9.08194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50084e+04 -1.54551e+04 -1.25666e+05 3.17807e+04 -9.38852e+04 Temperature Pressure (bar) Constr. rmsd 3.03998e+02 -7.37495e+01 1.91142e-04 DD step 20086999 load imb.: force 21.0% Step Time Lambda 20087000 401740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30288e+03 1.20935e+04 2.47738e+01 6.72457e+01 -9.20038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40297e+04 -1.52666e+04 -1.25812e+05 3.12205e+04 -9.45912e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 -7.24357e+00 1.85048e-04 DD step 20087499 load imb.: force 18.8% Step Time Lambda 20087500 401750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00818e+03 1.23026e+04 4.43371e+01 6.78685e+01 -9.13535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41937e+04 -1.51579e+04 -1.25282e+05 3.08665e+04 -9.44156e+04 Temperature Pressure (bar) Constr. rmsd 2.95253e+02 -3.86609e+00 1.90877e-04 DD step 20087999 load imb.: force 18.2% Step Time Lambda 20088000 401760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25800e+03 1.23127e+04 2.14921e+01 6.76744e+01 -9.13158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55163e+04 -1.53618e+04 -1.26534e+05 3.11535e+04 -9.53804e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 5.89878e+01 1.89066e-04 DD step 20088499 load imb.: force 18.5% Step Time Lambda 20088500 401770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20166e+03 1.22756e+04 3.46467e+01 5.97082e+01 -9.13020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46804e+04 -1.53223e+04 -1.25733e+05 3.14750e+04 -9.42580e+04 Temperature Pressure (bar) Constr. rmsd 3.01073e+02 5.56302e+01 1.99746e-04 DD step 20088999 load imb.: force 17.2% Step Time Lambda 20089000 401780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19049e+03 1.22825e+04 1.90836e+01 8.07488e+01 -9.13206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49129e+04 -1.52382e+04 -1.25899e+05 3.14803e+04 -9.44185e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 1.24014e+02 1.91090e-04 DD step 20089499 load imb.: force 22.1% Step Time Lambda 20089500 401790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01026e+03 1.21092e+04 2.42409e+01 4.76624e+01 -9.12868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48422e+04 -1.50358e+04 -1.25973e+05 3.20279e+04 -9.39456e+04 Temperature Pressure (bar) Constr. rmsd 3.06362e+02 -4.23825e+00 2.04598e-04 DD step 20089999 load imb.: force 18.7% Step Time Lambda 20090000 401800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27519e+03 1.22885e+04 1.67962e+01 4.01347e+01 -9.13642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49148e+04 -1.53715e+04 -1.26030e+05 3.09783e+04 -9.50515e+04 Temperature Pressure (bar) Constr. rmsd 2.96323e+02 -6.35849e+01 1.87137e-04 DD step 20090499 load imb.: force 18.5% Step Time Lambda 20090500 401810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11826e+03 1.21979e+04 2.56074e+01 6.61599e+01 -9.12156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46509e+04 -1.51669e+04 -1.25625e+05 3.15180e+04 -9.41075e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 6.95228e+01 1.92885e-04 DD step 20090999 load imb.: force 19.2% Step Time Lambda 20091000 401820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38060e+03 1.22864e+04 2.83861e+01 6.30535e+01 -9.09137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48323e+04 -1.53943e+04 -1.25382e+05 3.12780e+04 -9.41039e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 3.42298e+00 1.94723e-04 DD step 20091499 load imb.: force 22.4% Step Time Lambda 20091500 401830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99732e+03 1.23249e+04 2.73191e+01 6.86769e+01 -9.09528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49203e+04 -1.52083e+04 -1.25663e+05 3.11793e+04 -9.44839e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 4.25743e+01 1.93802e-04 DD step 20091999 load imb.: force 21.4% Step Time Lambda 20092000 401840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14580e+03 1.23831e+04 2.99990e+01 9.01019e+01 -9.09226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53003e+04 -1.53120e+04 -1.25886e+05 3.12937e+04 -9.45922e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 -1.24563e+01 2.03224e-04 DD step 20092499 load imb.: force 17.5% Step Time Lambda 20092500 401850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10167e+03 1.20849e+04 3.40559e+01 7.05199e+01 -9.09128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48558e+04 -1.51945e+04 -1.25672e+05 3.17626e+04 -9.39093e+04 Temperature Pressure (bar) Constr. rmsd 3.03825e+02 3.13239e+01 1.82143e-04 DD step 20092999 load imb.: force 16.3% Step Time Lambda 20093000 401860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97626e+03 1.24508e+04 2.96830e+01 7.05460e+01 -9.16638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47568e+04 -1.52753e+04 -1.26169e+05 3.10876e+04 -9.50810e+04 Temperature Pressure (bar) Constr. rmsd 2.97368e+02 8.36992e+01 2.01188e-04 DD step 20093499 load imb.: force 19.1% Step Time Lambda 20093500 401870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98567e+03 1.23452e+04 2.85947e+01 6.76725e+01 -9.11005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48412e+04 -1.53381e+04 -1.25853e+05 3.13190e+04 -9.45336e+04 Temperature Pressure (bar) Constr. rmsd 2.99582e+02 9.28586e+00 1.98191e-04 DD step 20093999 load imb.: force 20.7% Step Time Lambda 20094000 401880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93989e+03 1.23464e+04 3.44823e+01 6.45827e+01 -9.14520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48063e+04 -1.51878e+04 -1.26061e+05 3.17471e+04 -9.43136e+04 Temperature Pressure (bar) Constr. rmsd 3.03677e+02 -1.05509e+02 2.09562e-04 DD step 20094499 load imb.: force 20.7% Step Time Lambda 20094500 401890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99772e+03 1.20337e+04 4.15681e+01 8.50221e+01 -9.15249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43799e+04 -1.51922e+04 -1.25939e+05 3.15348e+04 -9.44041e+04 Temperature Pressure (bar) Constr. rmsd 3.01645e+02 -1.33342e+02 1.90977e-04 DD step 20094999 load imb.: force 18.5% Step Time Lambda 20095000 401900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04697e+03 1.22753e+04 2.04377e+01 5.56939e+01 -9.12046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45311e+04 -1.51530e+04 -1.25490e+05 3.13983e+04 -9.40920e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 4.11033e+01 1.91120e-04 DD step 20095499 load imb.: force 19.4% Step Time Lambda 20095500 401910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15757e+03 1.22634e+04 3.23570e+01 8.40192e+01 -9.13053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50877e+04 -1.52946e+04 -1.26150e+05 3.14397e+04 -9.47107e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 9.91523e+00 1.96335e-04 DD step 20095999 load imb.: force 19.0% Step Time Lambda 20096000 401920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07097e+03 1.20242e+04 3.22694e+01 5.48141e+01 -9.13515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43243e+04 -1.51222e+04 -1.25616e+05 3.18052e+04 -9.38104e+04 Temperature Pressure (bar) Constr. rmsd 3.04232e+02 -2.17418e+01 1.91171e-04 DD step 20096499 load imb.: force 18.0% Step Time Lambda 20096500 401930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20607e+03 1.20895e+04 3.56698e+01 8.15417e+01 -9.12350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46962e+04 -1.52346e+04 -1.25753e+05 3.19038e+04 -9.38493e+04 Temperature Pressure (bar) Constr. rmsd 3.05176e+02 1.45675e+01 1.94508e-04 DD step 20096999 load imb.: force 18.0% Step Time Lambda 20097000 401940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00348e+03 1.21360e+04 4.95054e+01 6.72436e+01 -9.08535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47826e+04 -1.52414e+04 -1.25621e+05 3.12221e+04 -9.43992e+04 Temperature Pressure (bar) Constr. rmsd 2.98654e+02 8.29851e+01 1.89098e-04 DD step 20097499 load imb.: force 20.6% Step Time Lambda 20097500 401950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03056e+03 1.22590e+04 3.02780e+01 5.79492e+01 -9.08343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50753e+04 -1.52105e+04 -1.25742e+05 3.12766e+04 -9.44657e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 4.02986e+01 1.89859e-04 DD step 20097999 load imb.: force 19.3% Step Time Lambda 20098000 401960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25810e+03 1.20452e+04 3.28669e+01 5.73301e+01 -9.14893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45783e+04 -1.53128e+04 -1.25987e+05 3.08405e+04 -9.51464e+04 Temperature Pressure (bar) Constr. rmsd 2.95004e+02 9.13738e-01 1.91859e-04 DD step 20098499 load imb.: force 19.8% Step Time Lambda 20098500 401970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17218e+03 1.20849e+04 3.52454e+01 6.14782e+01 -9.10293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40592e+04 -1.51894e+04 -1.24924e+05 3.08848e+04 -9.40393e+04 Temperature Pressure (bar) Constr. rmsd 2.95428e+02 4.61401e+01 1.96975e-04 DD step 20098999 load imb.: force 18.1% Step Time Lambda 20099000 401980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13720e+03 1.21079e+04 3.74751e+01 8.05650e+01 -9.07801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42071e+04 -1.51790e+04 -1.24803e+05 3.10152e+04 -9.37879e+04 Temperature Pressure (bar) Constr. rmsd 2.96675e+02 -1.24987e+02 1.84590e-04 DD step 20099499 load imb.: force 18.4% Step Time Lambda 20099500 401990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01341e+03 1.19969e+04 3.60942e+01 8.97186e+01 -9.13039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46122e+04 -1.51954e+04 -1.25975e+05 3.13238e+04 -9.46514e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 -4.78997e+01 1.95090e-04 DD step 20099999 load imb.: force 17.9% Step Time Lambda 20100000 402000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09409e+03 1.21975e+04 3.84718e+01 7.16680e+01 -9.13043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51901e+04 -1.53757e+04 -1.26468e+05 3.18842e+04 -9.45842e+04 Temperature Pressure (bar) Constr. rmsd 3.04988e+02 -8.78493e+01 1.96930e-04 DD step 20100499 load imb.: force 17.7% Step Time Lambda 20100500 402010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03479e+03 1.21967e+04 2.07864e+01 6.14837e+01 -9.18612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45990e+04 -1.53075e+04 -1.26454e+05 3.15408e+04 -9.49131e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 -1.09252e+02 2.09138e-04 DD step 20100999 load imb.: force 20.9% Step Time Lambda 20101000 402020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10133e+03 1.22743e+04 3.35608e+01 6.45760e+01 -9.06841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47162e+04 -1.52860e+04 -1.25212e+05 3.13544e+04 -9.38581e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 7.33178e+01 1.92555e-04 DD step 20101499 load imb.: force 19.5% Step Time Lambda 20101500 402030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15208e+03 1.21811e+04 2.29702e+01 7.31322e+01 -9.09374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46459e+04 -1.52866e+04 -1.25441e+05 3.12898e+04 -9.41508e+04 Temperature Pressure (bar) Constr. rmsd 2.99302e+02 5.54877e+01 1.91145e-04 DD step 20101999 load imb.: force 15.9% Step Time Lambda 20102000 402040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48738e+03 1.22071e+04 4.92090e+01 6.83707e+01 -9.11321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45085e+04 -1.53143e+04 -1.25143e+05 3.13723e+04 -9.37706e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 3.14432e+01 1.97931e-04 DD step 20102499 load imb.: force 17.7% Step Time Lambda 20102500 402050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22732e+03 1.24440e+04 3.33938e+01 8.71106e+01 -9.15611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49096e+04 -1.53154e+04 -1.25994e+05 3.14897e+04 -9.45045e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 -1.68670e+01 1.97781e-04 DD step 20102999 load imb.: force 18.5% Step Time Lambda 20103000 402060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96737e+03 1.21522e+04 1.96599e+01 6.05463e+01 -9.09828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44878e+04 -1.51363e+04 -1.25407e+05 3.13511e+04 -9.40560e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 1.01471e+01 1.91257e-04 DD step 20103499 load imb.: force 20.3% Step Time Lambda 20103500 402070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07490e+03 1.22102e+04 2.83407e+01 7.87701e+01 -9.13323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48767e+04 -1.54211e+04 -1.26238e+05 3.12587e+04 -9.49792e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 -6.00402e+01 1.96403e-04 DD step 20103999 load imb.: force 16.0% Step Time Lambda 20104000 402080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14108e+03 1.22267e+04 2.43156e+01 8.14466e+01 -9.06042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46539e+04 -1.52336e+04 -1.25018e+05 3.13909e+04 -9.36273e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 -3.04279e+00 2.01904e-04 DD step 20104499 load imb.: force 19.7% Step Time Lambda 20104500 402090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26046e+03 1.21652e+04 3.02759e+01 7.10763e+01 -9.14151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50214e+04 -1.52463e+04 -1.26156e+05 3.14521e+04 -9.47038e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 1.36666e+02 1.94866e-04 DD step 20104999 load imb.: force 19.3% Step Time Lambda 20105000 402100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07114e+03 1.23450e+04 2.96982e+01 9.65630e+01 -9.08685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51754e+04 -1.52431e+04 -1.25745e+05 3.13180e+04 -9.44266e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -5.80772e+00 2.00278e-04 DD step 20105499 load imb.: force 19.7% Step Time Lambda 20105500 402110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99316e+03 1.22222e+04 2.84657e+01 6.46506e+01 -9.07090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51390e+04 -1.53778e+04 -1.25917e+05 3.12023e+04 -9.47150e+04 Temperature Pressure (bar) Constr. rmsd 2.98465e+02 -3.22273e+01 1.89880e-04 DD step 20105999 load imb.: force 19.0% Step Time Lambda 20106000 402120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19105e+03 1.23037e+04 3.52589e+01 6.80841e+01 -9.11260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45524e+04 -1.54000e+04 -1.25480e+05 3.14012e+04 -9.40790e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 -6.38311e+00 2.00975e-04 DD step 20106499 load imb.: force 16.7% Step Time Lambda 20106500 402130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15157e+03 1.23296e+04 3.03635e+01 9.44947e+01 -9.12583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49441e+04 -1.52772e+04 -1.25874e+05 3.12265e+04 -9.46471e+04 Temperature Pressure (bar) Constr. rmsd 2.98697e+02 7.41708e+01 2.01399e-04 DD step 20106999 load imb.: force 19.5% Step Time Lambda 20107000 402140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21066e+03 1.20868e+04 2.35878e+01 5.10131e+01 -9.08639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38490e+04 -1.50425e+04 -1.24383e+05 3.17463e+04 -9.26370e+04 Temperature Pressure (bar) Constr. rmsd 3.03669e+02 -5.27856e+00 1.99936e-04 DD step 20107499 load imb.: force 20.0% Step Time Lambda 20107500 402150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10721e+03 1.23824e+04 3.52736e+01 5.48147e+01 -9.10935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53494e+04 -1.54110e+04 -1.26274e+05 3.14488e+04 -9.48254e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 7.98943e+01 1.99716e-04 DD step 20107999 load imb.: force 22.8% Step Time Lambda 20108000 402160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99169e+03 1.21430e+04 2.05900e+01 5.42139e+01 -9.08257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48213e+04 -1.51945e+04 -1.25632e+05 3.19436e+04 -9.36885e+04 Temperature Pressure (bar) Constr. rmsd 3.05556e+02 1.17922e+01 2.01614e-04 DD step 20108499 load imb.: force 18.2% Step Time Lambda 20108500 402170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00429e+03 1.21931e+04 3.94537e+01 5.15551e+01 -9.06430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49775e+04 -1.51238e+04 -1.25456e+05 3.12665e+04 -9.41893e+04 Temperature Pressure (bar) Constr. rmsd 2.99080e+02 -1.81542e+01 1.89526e-04 DD step 20108999 load imb.: force 19.7% Step Time Lambda 20109000 402180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19997e+03 1.25735e+04 3.62592e+01 5.54351e+01 -9.05802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58603e+04 -1.53492e+04 -1.25924e+05 3.14385e+04 -9.44860e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 8.57509e+01 2.05825e-04 DD step 20109499 load imb.: force 19.5% Step Time Lambda 20109500 402190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12195e+03 1.20552e+04 5.80848e+01 6.64115e+01 -9.08982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45807e+04 -1.52544e+04 -1.25432e+05 3.16942e+04 -9.37375e+04 Temperature Pressure (bar) Constr. rmsd 3.03171e+02 5.00502e+01 1.97358e-04 DD step 20109999 load imb.: force 18.0% Step Time Lambda 20110000 402200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05570e+03 1.23536e+04 3.00546e+01 5.82313e+01 -9.14239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47861e+04 -1.52820e+04 -1.25995e+05 3.14105e+04 -9.45840e+04 Temperature Pressure (bar) Constr. rmsd 3.00457e+02 -3.85624e+01 2.03032e-04 DD step 20110499 load imb.: force 20.7% Step Time Lambda 20110500 402210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10756e+03 1.21304e+04 2.65959e+01 6.15798e+01 -9.16140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45822e+04 -1.52823e+04 -1.26152e+05 3.15606e+04 -9.45918e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 2.96087e+00 1.95226e-04 DD step 20110999 load imb.: force 21.1% Step Time Lambda 20111000 402220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10882e+03 1.20999e+04 1.50391e+01 4.02740e+01 -9.10233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44524e+04 -1.51591e+04 -1.25371e+05 3.16644e+04 -9.37063e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 -2.91739e+01 2.00970e-04 DD step 20111499 load imb.: force 21.4% Step Time Lambda 20111500 402230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10551e+03 1.22314e+04 2.99289e+01 5.48116e+01 -9.09975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47840e+04 -1.54003e+04 -1.25760e+05 3.08200e+04 -9.49403e+04 Temperature Pressure (bar) Constr. rmsd 2.94808e+02 -1.72429e+01 1.85158e-04 DD step 20111999 load imb.: force 19.5% Step Time Lambda 20112000 402240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05787e+03 1.21054e+04 3.34414e+01 8.34892e+01 -9.04495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47157e+04 -1.51028e+04 -1.24988e+05 3.14579e+04 -9.35300e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 -4.03115e+01 1.92328e-04 DD step 20112499 load imb.: force 18.7% Step Time Lambda 20112500 402250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24811e+03 1.22792e+04 4.74151e+01 6.98667e+01 -9.13958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48466e+04 -1.53388e+04 -1.25937e+05 3.14526e+04 -9.44840e+04 Temperature Pressure (bar) Constr. rmsd 3.00859e+02 -1.80160e+01 1.99052e-04 DD step 20112999 load imb.: force 19.0% Step Time Lambda 20113000 402260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25928e+03 1.24961e+04 4.14364e+01 5.51534e+01 -9.13846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48182e+04 -1.52943e+04 -1.25645e+05 3.11772e+04 -9.44678e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 -5.12869e+01 1.95124e-04 DD step 20113499 load imb.: force 18.2% Step Time Lambda 20113500 402270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96883e+03 1.23141e+04 3.70286e+01 7.61751e+01 -9.14928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47159e+04 -1.52737e+04 -1.26086e+05 3.11289e+04 -9.49572e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 -1.39166e+01 1.90988e-04 DD step 20113999 load imb.: force 21.4% Step Time Lambda 20114000 402280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14142e+03 1.19216e+04 4.27189e+01 5.78096e+01 -9.14269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38146e+04 -1.49979e+04 -1.25076e+05 3.20108e+04 -9.30652e+04 Temperature Pressure (bar) Constr. rmsd 3.06199e+02 4.08889e+01 2.04174e-04 DD step 20114499 load imb.: force 17.6% Step Time Lambda 20114500 402290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12931e+03 1.23750e+04 4.35694e+01 8.68303e+01 -9.11238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52122e+04 -1.53238e+04 -1.26025e+05 3.16890e+04 -9.43361e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 3.75627e+00 2.02418e-04 DD step 20114999 load imb.: force 19.0% Step Time Lambda 20115000 402300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09763e+03 1.23025e+04 4.15880e+01 5.64361e+01 -9.12731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48802e+04 -1.53175e+04 -1.25973e+05 3.16640e+04 -9.43087e+04 Temperature Pressure (bar) Constr. rmsd 3.02882e+02 5.57779e+00 1.95213e-04 DD step 20115499 load imb.: force 20.3% Step Time Lambda 20115500 402310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05694e+03 1.24163e+04 3.19742e+01 6.59231e+01 -9.14116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45259e+04 -1.53671e+04 -1.25733e+05 3.13861e+04 -9.43473e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 -8.59392e+01 1.93405e-04 DD step 20115999 load imb.: force 21.0% Step Time Lambda 20116000 402320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08572e+03 1.22994e+04 3.54979e+01 8.17712e+01 -9.15109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46419e+04 -1.53475e+04 -1.25998e+05 3.14347e+04 -9.45632e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 9.90471e+00 1.89414e-04 DD step 20116499 load imb.: force 19.5% Step Time Lambda 20116500 402330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94069e+03 1.23002e+04 2.20366e+01 7.34827e+01 -9.11523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49181e+04 -1.52847e+04 -1.26019e+05 3.13310e+04 -9.46877e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 1.06977e-01 1.95480e-04 DD step 20116999 load imb.: force 18.5% Step Time Lambda 20117000 402340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16131e+03 1.22742e+04 2.73504e+01 5.85729e+01 -9.09087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43038e+04 -1.52885e+04 -1.24980e+05 3.13607e+04 -9.36189e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 -7.54302e+01 1.94843e-04 DD step 20117499 load imb.: force 24.9% Step Time Lambda 20117500 402350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07356e+03 1.21772e+04 2.54485e+01 7.74416e+01 -9.08586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47972e+04 -1.52669e+04 -1.25569e+05 3.10874e+04 -9.44817e+04 Temperature Pressure (bar) Constr. rmsd 2.97366e+02 5.75783e+01 1.87778e-04 DD step 20117999 load imb.: force 17.9% Step Time Lambda 20118000 402360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25603e+03 1.20659e+04 2.47581e+01 7.00791e+01 -9.14085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43886e+04 -1.52367e+04 -1.25617e+05 3.17041e+04 -9.39130e+04 Temperature Pressure (bar) Constr. rmsd 3.03265e+02 -8.47094e-01 1.98408e-04 DD step 20118499 load imb.: force 18.5% Step Time Lambda 20118500 402370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08528e+03 1.23106e+04 3.28829e+01 6.33952e+01 -9.11432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46329e+04 -1.52457e+04 -1.25530e+05 3.13006e+04 -9.42291e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 -3.75965e+01 2.00154e-04 DD step 20118999 load imb.: force 19.7% Step Time Lambda 20119000 402380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11082e+03 1.23920e+04 2.98435e+01 6.87120e+01 -9.10865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54153e+04 -1.53044e+04 -1.26205e+05 3.14496e+04 -9.47551e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 3.72304e+01 1.97821e-04 DD step 20119499 load imb.: force 18.2% Step Time Lambda 20119500 402390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07845e+03 1.21058e+04 2.31917e+01 5.08670e+01 -9.12585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48640e+04 -1.51479e+04 -1.26012e+05 3.18207e+04 -9.41913e+04 Temperature Pressure (bar) Constr. rmsd 3.04380e+02 5.79523e+01 1.94533e-04 DD step 20119999 load imb.: force 18.6% Step Time Lambda 20120000 402400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18298e+03 1.25851e+04 4.02826e+01 7.88905e+01 -9.17547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47105e+04 -1.53926e+04 -1.25971e+05 3.13001e+04 -9.46705e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 -1.32242e+02 1.98519e-04 DD step 20120499 load imb.: force 18.7% Step Time Lambda 20120500 402410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21047e+03 1.22673e+04 3.56781e+01 5.58634e+01 -9.12836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49430e+04 -1.53734e+04 -1.26031e+05 3.11204e+04 -9.49102e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 1.31338e+00 1.93404e-04 DD step 20120999 load imb.: force 20.6% Step Time Lambda 20121000 402420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98787e+03 1.27055e+04 2.09842e+01 6.53791e+01 -9.11195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55272e+04 -1.54245e+04 -1.26291e+05 3.13087e+04 -9.49828e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 1.33650e+02 2.04492e-04 DD step 20121499 load imb.: force 20.4% Step Time Lambda 20121500 402430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05181e+03 1.22376e+04 3.64897e+01 5.65618e+01 -9.07102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48281e+04 -1.51821e+04 -1.25338e+05 3.14125e+04 -9.39254e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 4.26729e+01 1.88580e-04 DD step 20121999 load imb.: force 18.6% Step Time Lambda 20122000 402440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01764e+03 1.21867e+04 2.84417e+01 5.47441e+01 -9.11473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48417e+04 -1.52614e+04 -1.25963e+05 3.13800e+04 -9.45829e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 -7.50419e+01 1.96676e-04 DD step 20122499 load imb.: force 18.9% Step Time Lambda 20122500 402450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01156e+03 1.21252e+04 3.70052e+01 4.72723e+01 -9.12937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48067e+04 -1.53041e+04 -1.26183e+05 3.14660e+04 -9.47175e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 5.99508e+01 1.98992e-04 DD step 20122999 load imb.: force 18.7% Step Time Lambda 20123000 402460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05836e+03 1.22928e+04 3.36040e+01 5.97486e+01 -9.08263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47685e+04 -1.53845e+04 -1.25535e+05 3.07579e+04 -9.47769e+04 Temperature Pressure (bar) Constr. rmsd 2.94214e+02 -5.48113e+00 1.92078e-04 DD step 20123499 load imb.: force 17.5% Step Time Lambda 20123500 402470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03874e+03 1.23010e+04 3.04975e+01 7.76637e+01 -9.16211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47249e+04 -1.51972e+04 -1.26095e+05 3.11517e+04 -9.49436e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 5.79198e+00 1.91122e-04 DD step 20123999 load imb.: force 18.7% Step Time Lambda 20124000 402480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35087e+03 1.21203e+04 5.65878e+01 6.13748e+01 -9.12368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46024e+04 -1.53574e+04 -1.25608e+05 3.15744e+04 -9.40331e+04 Temperature Pressure (bar) Constr. rmsd 3.02024e+02 -4.21624e+01 2.00531e-04 DD step 20124499 load imb.: force 21.5% Step Time Lambda 20124500 402490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10959e+03 1.20854e+04 2.52776e+01 7.43637e+01 -9.07963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45426e+04 -1.51406e+04 -1.25185e+05 3.12170e+04 -9.39678e+04 Temperature Pressure (bar) Constr. rmsd 2.98606e+02 7.93135e+01 1.89346e-04 DD step 20124999 load imb.: force 19.5% Step Time Lambda 20125000 402500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17808e+03 1.23108e+04 3.58066e+01 5.02190e+01 -9.08741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52070e+04 -1.52712e+04 -1.25777e+05 3.12440e+04 -9.45333e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 7.81894e+01 1.94648e-04 DD step 20125499 load imb.: force 22.6% Step Time Lambda 20125500 402510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95490e+03 1.22538e+04 1.43557e+01 7.06440e+01 -9.09599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49911e+04 -1.52933e+04 -1.25951e+05 3.16508e+04 -9.42998e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 2.70145e+01 1.98659e-04 DD step 20125999 load imb.: force 17.1% Step Time Lambda 20126000 402520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99118e+03 1.21564e+04 3.28079e+01 6.42152e+01 -9.06751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47130e+04 -1.52496e+04 -1.25393e+05 3.15872e+04 -9.38059e+04 Temperature Pressure (bar) Constr. rmsd 3.02147e+02 -2.62326e+01 1.84568e-04 DD step 20126499 load imb.: force 23.1% Step Time Lambda 20126500 402530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00496e+03 1.22863e+04 3.43308e+01 8.35584e+01 -9.06902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46958e+04 -1.52224e+04 -1.25199e+05 3.11384e+04 -9.40608e+04 Temperature Pressure (bar) Constr. rmsd 2.97854e+02 4.84402e+01 1.94388e-04 DD step 20126999 load imb.: force 16.2% Step Time Lambda 20127000 402540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01704e+03 1.23539e+04 2.62361e+01 6.51913e+01 -9.11868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48346e+04 -1.51791e+04 -1.25738e+05 3.14063e+04 -9.43317e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 -9.39492e+01 1.88031e-04 DD step 20127499 load imb.: force 19.8% Step Time Lambda 20127500 402550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08024e+03 1.23426e+04 3.32826e+01 5.42153e+01 -9.09421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53110e+04 -1.53344e+04 -1.26077e+05 3.16689e+04 -9.44082e+04 Temperature Pressure (bar) Constr. rmsd 3.02929e+02 1.11296e+01 1.98515e-04 DD step 20127999 load imb.: force 18.3% Step Time Lambda 20128000 402560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99987e+03 1.21688e+04 3.27299e+01 5.31088e+01 -9.13366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47244e+04 -1.51066e+04 -1.25913e+05 3.14095e+04 -9.45036e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 3.37962e+01 1.88995e-04 DD step 20128499 load imb.: force 17.9% Step Time Lambda 20128500 402570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23125e+03 1.21866e+04 3.17663e+01 8.00617e+01 -9.10198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42541e+04 -1.52446e+04 -1.24989e+05 3.12406e+04 -9.37483e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 1.71981e+01 1.87156e-04 DD step 20128999 load imb.: force 21.7% Step Time Lambda 20129000 402580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05574e+03 1.22744e+04 3.74226e+01 6.24369e+01 -9.13475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46047e+04 -1.52475e+04 -1.25770e+05 3.13438e+04 -9.44260e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 9.38731e+01 1.89832e-04 DD step 20129499 load imb.: force 19.1% Step Time Lambda 20129500 402590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01597e+03 1.22330e+04 2.26776e+01 6.21097e+01 -9.16458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47997e+04 -1.52792e+04 -1.26391e+05 3.15776e+04 -9.48133e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 -7.76568e+01 1.86173e-04 DD step 20129999 load imb.: force 19.4% Step Time Lambda 20130000 402600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94634e+03 1.23113e+04 4.57472e+01 5.77603e+01 -9.12820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52485e+04 -1.52014e+04 -1.26371e+05 3.18526e+04 -9.45181e+04 Temperature Pressure (bar) Constr. rmsd 3.04686e+02 -6.25331e+01 2.07603e-04 DD step 20130499 load imb.: force 21.8% Step Time Lambda 20130500 402610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16035e+03 1.23694e+04 3.95033e+01 9.16925e+01 -9.12481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47463e+04 -1.51538e+04 -1.25487e+05 3.12945e+04 -9.41928e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 4.75187e+01 1.90191e-04 DD step 20130999 load imb.: force 20.6% Step Time Lambda 20131000 402620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12386e+03 1.23745e+04 3.20036e+01 6.30686e+01 -9.16474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52655e+04 -1.52877e+04 -1.26607e+05 3.15725e+04 -9.50346e+04 Temperature Pressure (bar) Constr. rmsd 3.02006e+02 -1.48361e+02 1.87712e-04 DD step 20131499 load imb.: force 20.4% Step Time Lambda 20131500 402630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04589e+03 1.21938e+04 2.02167e+01 6.97472e+01 -9.17985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50036e+04 -1.52176e+04 -1.26690e+05 3.14669e+04 -9.52231e+04 Temperature Pressure (bar) Constr. rmsd 3.00996e+02 1.02250e+01 1.94869e-04 DD step 20131999 load imb.: force 18.2% Step Time Lambda 20132000 402640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13169e+03 1.23320e+04 3.42668e+01 7.62997e+01 -9.11306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50544e+04 -1.52485e+04 -1.25859e+05 3.18106e+04 -9.40487e+04 Temperature Pressure (bar) Constr. rmsd 3.04284e+02 1.21920e+01 2.00001e-04 DD step 20132499 load imb.: force 20.2% Step Time Lambda 20132500 402650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10980e+03 1.22875e+04 2.49302e+01 6.30424e+01 -9.09596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51383e+04 -1.54095e+04 -1.26022e+05 3.13441e+04 -9.46780e+04 Temperature Pressure (bar) Constr. rmsd 2.99822e+02 -4.35932e+01 2.04640e-04 DD step 20132999 load imb.: force 19.6% Step Time Lambda 20133000 402660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01664e+03 1.22538e+04 2.77777e+01 5.75101e+01 -9.10288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45505e+04 -1.53312e+04 -1.25555e+05 3.11926e+04 -9.43621e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 2.79425e+01 1.98397e-04 DD step 20133499 load imb.: force 19.0% Step Time Lambda 20133500 402670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17786e+03 1.22956e+04 4.13541e+01 7.95553e+01 -9.12910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51101e+04 -1.53666e+04 -1.26173e+05 3.19550e+04 -9.42182e+04 Temperature Pressure (bar) Constr. rmsd 3.05665e+02 1.76643e+01 2.05782e-04 DD step 20133999 load imb.: force 21.7% Step Time Lambda 20134000 402680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02422e+03 1.22276e+04 1.50207e+01 6.30674e+01 -9.07228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46186e+04 -1.53292e+04 -1.25341e+05 3.15431e+04 -9.37976e+04 Temperature Pressure (bar) Constr. rmsd 3.01725e+02 -1.71611e+00 2.00121e-04 DD step 20134499 load imb.: force 19.9% Step Time Lambda 20134500 402690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10819e+03 1.20772e+04 1.72883e+01 6.96915e+01 -9.10374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47482e+04 -1.52018e+04 -1.25715e+05 3.16971e+04 -9.40179e+04 Temperature Pressure (bar) Constr. rmsd 3.03199e+02 1.02121e+01 2.06366e-04 DD step 20134999 load imb.: force 22.1% Step Time Lambda 20135000 402700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01031e+03 1.23335e+04 3.59845e+01 7.31999e+01 -9.09579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48463e+04 -1.52122e+04 -1.25563e+05 3.11001e+04 -9.44633e+04 Temperature Pressure (bar) Constr. rmsd 2.97488e+02 1.42417e+01 1.94989e-04 DD step 20135499 load imb.: force 17.2% Step Time Lambda 20135500 402710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16694e+03 1.20408e+04 2.42570e+01 7.56146e+01 -9.13952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45515e+04 -1.51936e+04 -1.25833e+05 3.18146e+04 -9.40182e+04 Temperature Pressure (bar) Constr. rmsd 3.04322e+02 -1.52045e+01 1.97398e-04 DD step 20135999 load imb.: force 23.1% Step Time Lambda 20136000 402720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21079e+03 1.23318e+04 2.75871e+01 8.41357e+01 -9.10718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47642e+04 -1.53026e+04 -1.25484e+05 3.12078e+04 -9.42765e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 2.47155e+01 2.07636e-04 DD step 20136499 load imb.: force 20.8% Step Time Lambda 20136500 402730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98542e+03 1.20169e+04 4.07335e+01 6.04066e+01 -9.09402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45973e+04 -1.50340e+04 -1.25468e+05 3.13821e+04 -9.40859e+04 Temperature Pressure (bar) Constr. rmsd 3.00185e+02 1.18023e+02 1.93742e-04 DD step 20136999 load imb.: force 20.6% Step Time Lambda 20137000 402740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03750e+03 1.23258e+04 3.83415e+01 7.03855e+01 -9.16151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48236e+04 -1.53181e+04 -1.26285e+05 3.16390e+04 -9.46458e+04 Temperature Pressure (bar) Constr. rmsd 3.02642e+02 -4.01287e+01 2.05822e-04 DD step 20137499 load imb.: force 20.8% Step Time Lambda 20137500 402750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15199e+03 1.21808e+04 3.26882e+01 5.64313e+01 -9.15449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45769e+04 -1.52049e+04 -1.25905e+05 3.16577e+04 -9.42470e+04 Temperature Pressure (bar) Constr. rmsd 3.02821e+02 2.36209e+01 1.94906e-04 DD step 20137999 load imb.: force 18.5% Step Time Lambda 20138000 402760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10045e+03 1.24775e+04 3.69150e+01 6.91268e+01 -9.10013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52445e+04 -1.52995e+04 -1.25861e+05 3.14689e+04 -9.43924e+04 Temperature Pressure (bar) Constr. rmsd 3.01015e+02 1.27110e+01 1.92901e-04 DD step 20138499 load imb.: force 20.5% Step Time Lambda 20138500 402770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02655e+03 1.21735e+04 3.13771e+01 7.21920e+01 -9.09461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50480e+04 -1.53244e+04 -1.26015e+05 3.14937e+04 -9.45212e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 1.02317e+02 1.92273e-04 DD step 20138999 load imb.: force 18.8% Step Time Lambda 20139000 402780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12210e+03 1.25131e+04 4.75348e+01 6.18412e+01 -9.08571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53575e+04 -1.54924e+04 -1.25962e+05 3.12317e+04 -9.47307e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 9.80664e+01 1.96431e-04 DD step 20139499 load imb.: force 20.8% Step Time Lambda 20139500 402790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06726e+03 1.22316e+04 4.03858e+01 6.94784e+01 -9.02238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44800e+04 -1.52986e+04 -1.24594e+05 3.12149e+04 -9.33787e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 3.86305e+01 1.96792e-04 DD step 20139999 load imb.: force 19.1% Step Time Lambda 20140000 402800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24162e+03 1.20878e+04 2.24208e+01 8.11188e+01 -9.09043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42127e+04 -1.51722e+04 -1.24856e+05 3.19177e+04 -9.29386e+04 Temperature Pressure (bar) Constr. rmsd 3.05309e+02 -3.98907e+01 1.96457e-04 DD step 20140499 load imb.: force 18.4% Step Time Lambda 20140500 402810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25622e+03 1.24451e+04 2.96440e+01 6.53061e+01 -9.13569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48069e+04 -1.54034e+04 -1.25771e+05 3.13156e+04 -9.44554e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 4.16343e+01 2.00298e-04 DD step 20140999 load imb.: force 18.4% Step Time Lambda 20141000 402820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11579e+03 1.21174e+04 3.37110e+01 6.90935e+01 -9.08464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41525e+04 -1.52031e+04 -1.24866e+05 3.15123e+04 -9.33537e+04 Temperature Pressure (bar) Constr. rmsd 3.01430e+02 -8.27831e+01 1.82604e-04 DD step 20141499 load imb.: force 22.6% Step Time Lambda 20141500 402830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97269e+03 1.24433e+04 3.01572e+01 7.93745e+01 -9.07682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51724e+04 -1.53244e+04 -1.25740e+05 3.12646e+04 -9.44749e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 -1.15835e+01 1.95309e-04 DD step 20141999 load imb.: force 21.6% Step Time Lambda 20142000 402840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98145e+03 1.22561e+04 3.11638e+01 7.14431e+01 -9.13050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46333e+04 -1.52138e+04 -1.25812e+05 3.15017e+04 -9.43102e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 5.46514e+01 2.03835e-04 DD step 20142499 load imb.: force 20.0% Step Time Lambda 20142500 402850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93375e+03 1.26311e+04 3.14467e+01 7.17716e+01 -9.06536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51598e+04 -1.52708e+04 -1.25416e+05 3.13489e+04 -9.40673e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 -2.18084e+01 1.90780e-04 DD step 20142999 load imb.: force 17.7% Step Time Lambda 20143000 402860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19003e+03 1.23405e+04 2.88747e+01 6.96431e+01 -9.08518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48694e+04 -1.52501e+04 -1.25342e+05 3.12429e+04 -9.40993e+04 Temperature Pressure (bar) Constr. rmsd 2.98854e+02 8.77117e+00 1.84427e-04 DD step 20143499 load imb.: force 17.4% Step Time Lambda 20143500 402870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28550e+03 1.22476e+04 1.98817e+01 8.53946e+01 -9.07485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48988e+04 -1.53079e+04 -1.25317e+05 3.10747e+04 -9.42422e+04 Temperature Pressure (bar) Constr. rmsd 2.97245e+02 6.88375e+01 1.83966e-04 DD step 20143999 load imb.: force 18.0% Step Time Lambda 20144000 402880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04109e+03 1.23906e+04 1.77510e+01 5.22820e+01 -9.12280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58526e+04 -1.53416e+04 -1.26920e+05 3.15434e+04 -9.53770e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 -3.32973e+01 1.88570e-04 DD step 20144499 load imb.: force 20.8% Step Time Lambda 20144500 402890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95084e+03 1.21140e+04 2.94204e+01 7.26544e+01 -9.06500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52365e+04 -1.51358e+04 -1.25856e+05 3.12977e+04 -9.45578e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 2.20128e+01 1.89661e-04 DD step 20144999 load imb.: force 20.7% Step Time Lambda 20145000 402900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01018e+03 1.25410e+04 1.96428e+01 6.56087e+01 -9.06167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51790e+04 -1.54248e+04 -1.25584e+05 3.14891e+04 -9.40951e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 6.90638e+00 1.97988e-04 DD step 20145499 load imb.: force 21.9% Step Time Lambda 20145500 402910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07616e+03 1.23497e+04 4.31649e+01 6.50287e+01 -9.13298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49575e+04 -1.52165e+04 -1.25970e+05 3.19544e+04 -9.40153e+04 Temperature Pressure (bar) Constr. rmsd 3.05659e+02 2.88336e+01 1.96065e-04 DD step 20145999 load imb.: force 22.5% Step Time Lambda 20146000 402920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06984e+03 1.22306e+04 2.74268e+01 7.03054e+01 -9.08246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37728e+04 -1.52323e+04 -1.24432e+05 3.09179e+04 -9.35136e+04 Temperature Pressure (bar) Constr. rmsd 2.95745e+02 -5.83087e+01 1.90026e-04 DD step 20146499 load imb.: force 16.8% Step Time Lambda 20146500 402930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05074e+03 1.22977e+04 2.03733e+01 5.05913e+01 -9.09875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42695e+04 -1.52901e+04 -1.25128e+05 3.18608e+04 -9.32669e+04 Temperature Pressure (bar) Constr. rmsd 3.04764e+02 1.78511e+01 1.92249e-04 DD step 20146999 load imb.: force 18.0% Step Time Lambda 20147000 402940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20962e+03 1.24461e+04 2.03299e+01 5.66888e+01 -9.10474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45392e+04 -1.54190e+04 -1.25273e+05 3.12413e+04 -9.40315e+04 Temperature Pressure (bar) Constr. rmsd 2.98838e+02 -7.61746e+01 1.95676e-04 DD step 20147499 load imb.: force 26.0% Step Time Lambda 20147500 402950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01702e+03 1.22999e+04 3.12153e+01 5.03485e+01 -9.07129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51491e+04 -1.51141e+04 -1.25578e+05 3.11588e+04 -9.44189e+04 Temperature Pressure (bar) Constr. rmsd 2.98049e+02 -1.44211e+01 2.10569e-04 DD step 20147999 load imb.: force 19.4% Step Time Lambda 20148000 402960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16632e+03 1.24075e+04 2.36766e+01 5.75658e+01 -9.14396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49792e+04 -1.53827e+04 -1.26146e+05 3.18857e+04 -9.42608e+04 Temperature Pressure (bar) Constr. rmsd 3.05002e+02 -1.06045e+02 1.97868e-04 DD step 20148499 load imb.: force 18.3% Step Time Lambda 20148500 402970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99081e+03 1.21796e+04 2.70490e+01 5.94282e+01 -9.09197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52474e+04 -1.50764e+04 -1.25987e+05 3.11196e+04 -9.48671e+04 Temperature Pressure (bar) Constr. rmsd 2.97674e+02 1.32073e+02 1.97704e-04 DD step 20148999 load imb.: force 19.8% Step Time Lambda 20149000 402980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02040e+03 1.22112e+04 3.50436e+01 6.71752e+01 -9.10192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45058e+04 -1.51571e+04 -1.25348e+05 3.15524e+04 -9.37958e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 4.66084e+01 1.96299e-04 DD step 20149499 load imb.: force 19.3% Step Time Lambda 20149500 402990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04006e+03 1.20478e+04 2.00844e+01 7.67609e+01 -9.08278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38171e+04 -1.52177e+04 -1.24678e+05 3.12592e+04 -9.34187e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 -5.45579e+01 1.85621e-04 DD step 20149999 load imb.: force 19.5% Step Time Lambda 20150000 403000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04118e+03 1.23522e+04 3.06756e+01 5.65170e+01 -9.09668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52846e+04 -1.52781e+04 -1.26049e+05 3.17537e+04 -9.42951e+04 Temperature Pressure (bar) Constr. rmsd 3.03740e+02 -2.66512e+01 2.07191e-04 DD step 20150499 load imb.: force 17.3% Step Time Lambda 20150500 403010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11022e+03 1.24723e+04 2.58162e+01 4.40959e+01 -9.11007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50873e+04 -1.53195e+04 -1.25855e+05 3.13341e+04 -9.45210e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 4.50348e+00 2.02210e-04 DD step 20150999 load imb.: force 21.2% Step Time Lambda 20151000 403020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02134e+03 1.25455e+04 4.12084e+01 6.37530e+01 -9.04866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56273e+04 -1.52541e+04 -1.25696e+05 3.14569e+04 -9.42393e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 9.07282e+00 1.92317e-04 DD step 20151499 load imb.: force 19.5% Step Time Lambda 20151500 403030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07015e+03 1.24106e+04 3.66544e+01 7.56966e+01 -9.08766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51028e+04 -1.53906e+04 -1.25777e+05 3.14789e+04 -9.42980e+04 Temperature Pressure (bar) Constr. rmsd 3.01111e+02 3.29568e+01 2.11526e-04 DD step 20151999 load imb.: force 22.1% Step Time Lambda 20152000 403040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17686e+03 1.23233e+04 3.86131e+01 5.99596e+01 -9.14549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46157e+04 -1.53980e+04 -1.25870e+05 3.17530e+04 -9.41169e+04 Temperature Pressure (bar) Constr. rmsd 3.03733e+02 -9.29361e+01 1.93787e-04 DD step 20152499 load imb.: force 22.1% Step Time Lambda 20152500 403050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26721e+03 1.22177e+04 2.02236e+01 6.50799e+01 -9.12907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44379e+04 -1.52993e+04 -1.25458e+05 3.14175e+04 -9.40401e+04 Temperature Pressure (bar) Constr. rmsd 3.00524e+02 -1.60217e+00 1.98377e-04 DD step 20152999 load imb.: force 20.4% Step Time Lambda 20153000 403060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08679e+03 1.24642e+04 2.81896e+01 6.96668e+01 -9.10527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49577e+04 -1.52231e+04 -1.25585e+05 3.14049e+04 -9.41797e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 5.69641e+01 2.01404e-04 DD step 20153499 load imb.: force 18.2% Step Time Lambda 20153500 403070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02428e+03 1.26161e+04 3.47081e+01 1.09117e+02 -9.10702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51732e+04 -1.53581e+04 -1.25817e+05 3.09288e+04 -9.48883e+04 Temperature Pressure (bar) Constr. rmsd 2.95849e+02 -1.27274e+01 2.05519e-04 DD step 20153999 load imb.: force 17.9% Step Time Lambda 20154000 403080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09174e+03 1.23276e+04 1.75069e+01 6.52938e+01 -9.09991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48210e+04 -1.51862e+04 -1.25504e+05 3.14418e+04 -9.40624e+04 Temperature Pressure (bar) Constr. rmsd 3.00756e+02 9.31460e+01 2.05867e-04 DD step 20154499 load imb.: force 18.7% Step Time Lambda 20154500 403090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15972e+03 1.20981e+04 2.46007e+01 5.01491e+01 -9.07705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37601e+04 -1.50829e+04 -1.24281e+05 3.14836e+04 -9.27973e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 5.40206e+00 1.96139e-04 DD step 20154999 load imb.: force 17.7% Step Time Lambda 20155000 403100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98055e+03 1.21872e+04 3.14187e+01 6.72216e+01 -9.11626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39116e+04 -1.52253e+04 -1.25033e+05 3.13807e+04 -9.36524e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 -6.00015e+01 2.05154e-04 DD step 20155499 load imb.: force 21.1% Step Time Lambda 20155500 403110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25318e+03 1.23201e+04 3.91648e+01 6.63165e+01 -9.15254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46994e+04 -1.54914e+04 -1.26037e+05 3.11970e+04 -9.48405e+04 Temperature Pressure (bar) Constr. rmsd 2.98414e+02 -5.37905e+01 1.89433e-04 DD step 20155999 load imb.: force 19.5% Step Time Lambda 20156000 403120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20154e+03 1.22547e+04 2.90070e+01 3.52276e+01 -9.10620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47448e+04 -1.53134e+04 -1.25600e+05 3.13339e+04 -9.42658e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 -2.75986e+01 1.96773e-04 DD step 20156499 load imb.: force 18.1% Step Time Lambda 20156500 403130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05754e+03 1.18781e+04 3.27920e+01 7.10179e+01 -9.09080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47358e+04 -1.51121e+04 -1.25716e+05 3.17816e+04 -9.39349e+04 Temperature Pressure (bar) Constr. rmsd 3.04006e+02 -2.61854e+01 1.91966e-04 DD step 20156999 load imb.: force 20.7% Step Time Lambda 20157000 403140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07690e+03 1.23284e+04 4.31607e+01 5.39198e+01 -9.13615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44450e+04 -1.53476e+04 -1.25652e+05 3.16791e+04 -9.39726e+04 Temperature Pressure (bar) Constr. rmsd 3.03026e+02 4.98905e-02 1.95878e-04 DD step 20157499 load imb.: force 19.8% Step Time Lambda 20157500 403150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98853e+03 1.21081e+04 2.95063e+01 6.03007e+01 -9.10484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41382e+04 -1.51097e+04 -1.25110e+05 3.14677e+04 -9.36423e+04 Temperature Pressure (bar) Constr. rmsd 3.01004e+02 4.37487e+01 1.98496e-04 DD step 20157999 load imb.: force 19.8% Step Time Lambda 20158000 403160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98970e+03 1.22918e+04 3.27253e+01 6.35863e+01 -9.18365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48474e+04 -1.52928e+04 -1.26599e+05 3.17854e+04 -9.48134e+04 Temperature Pressure (bar) Constr. rmsd 3.04043e+02 -3.58504e+01 2.02382e-04 DD step 20158499 load imb.: force 19.0% Step Time Lambda 20158500 403170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19852e+03 1.22170e+04 3.34486e+01 5.97407e+01 -9.03571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47379e+04 -1.52130e+04 -1.24799e+05 3.11944e+04 -9.36049e+04 Temperature Pressure (bar) Constr. rmsd 2.98389e+02 7.04598e+01 1.94086e-04 DD step 20158999 load imb.: force 21.2% Step Time Lambda 20159000 403180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32595e+03 1.23363e+04 2.93383e+01 6.74158e+01 -9.08763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48492e+04 -1.53325e+04 -1.25299e+05 3.15315e+04 -9.37675e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 -4.31004e+01 1.94650e-04 DD step 20159499 load imb.: force 20.0% Step Time Lambda 20159500 403190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95682e+03 1.24845e+04 3.05960e+01 7.23273e+01 -9.13167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46739e+04 -1.53231e+04 -1.25769e+05 3.12789e+04 -9.44905e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 -9.00920e+00 1.99823e-04 DD step 20159999 load imb.: force 23.0% Step Time Lambda 20160000 403200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86490e+03 1.25167e+04 2.28106e+01 5.94003e+01 -9.09501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51082e+04 -1.53606e+04 -1.25955e+05 3.15777e+04 -9.43774e+04 Temperature Pressure (bar) Constr. rmsd 3.02056e+02 5.25356e+00 1.97646e-04 DD step 20160499 load imb.: force 19.5% Step Time Lambda 20160500 403210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01420e+03 1.23245e+04 3.67120e+01 6.61159e+01 -9.14136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47416e+04 -1.52262e+04 -1.25940e+05 3.14048e+04 -9.45351e+04 Temperature Pressure (bar) Constr. rmsd 3.00402e+02 5.21674e+00 1.97390e-04 DD step 20160999 load imb.: force 21.3% Step Time Lambda 20161000 403220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07211e+03 1.21629e+04 7.78086e+00 4.79371e+01 -9.11599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44524e+04 -1.52413e+04 -1.25563e+05 3.14259e+04 -9.41370e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 4.79584e+00 2.05337e-04 DD step 20161499 load imb.: force 19.7% Step Time Lambda 20161500 403230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07566e+03 1.22164e+04 2.34340e+01 6.46090e+01 -9.14489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51244e+04 -1.52544e+04 -1.26447e+05 3.11653e+04 -9.52822e+04 Temperature Pressure (bar) Constr. rmsd 2.98112e+02 8.01066e+01 1.84414e-04 DD step 20161999 load imb.: force 25.4% Step Time Lambda 20162000 403240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18477e+03 1.23608e+04 2.44455e+01 6.40592e+01 -9.08663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52049e+04 -1.53054e+04 -1.25743e+05 3.13227e+04 -9.44199e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 -3.77862e+01 2.01065e-04 DD step 20162499 load imb.: force 20.5% Step Time Lambda 20162500 403250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83241e+03 1.21853e+04 5.11026e+01 7.68451e+01 -9.13836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45127e+04 -1.51937e+04 -1.25944e+05 3.09987e+04 -9.49456e+04 Temperature Pressure (bar) Constr. rmsd 2.96518e+02 -4.27318e+01 1.98037e-04 DD step 20162999 load imb.: force 23.9% Step Time Lambda 20163000 403260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93062e+03 1.22479e+04 2.78250e+01 5.96997e+01 -9.10282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48628e+04 -1.52260e+04 -1.25851e+05 3.15758e+04 -9.42752e+04 Temperature Pressure (bar) Constr. rmsd 3.02038e+02 -8.61829e+01 2.01378e-04 DD step 20163499 load imb.: force 18.2% Step Time Lambda 20163500 403270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15684e+03 1.19371e+04 3.39219e+01 6.99391e+01 -9.16011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39666e+04 -1.52461e+04 -1.25616e+05 3.13950e+04 -9.42209e+04 Temperature Pressure (bar) Constr. rmsd 3.00309e+02 -2.04688e+01 1.89693e-04 DD step 20163999 load imb.: force 19.4% Step Time Lambda 20164000 403280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94894e+03 1.25659e+04 3.69120e+01 5.99929e+01 -9.14816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53050e+04 -1.53231e+04 -1.26498e+05 3.12123e+04 -9.52858e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 2.76153e+00 2.00629e-04 DD step 20164499 load imb.: force 19.6% Step Time Lambda 20164500 403290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04071e+03 1.21742e+04 2.98318e+01 5.54521e+01 -9.07091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49296e+04 -1.53207e+04 -1.25659e+05 3.15110e+04 -9.41482e+04 Temperature Pressure (bar) Constr. rmsd 3.01418e+02 1.32750e+02 1.94978e-04 DD step 20164999 load imb.: force 21.1% Step Time Lambda 20165000 403300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05149e+03 1.22052e+04 3.41848e+01 7.10367e+01 -9.10167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42719e+04 -1.51538e+04 -1.25080e+05 3.06640e+04 -9.44164e+04 Temperature Pressure (bar) Constr. rmsd 2.93317e+02 5.12841e+01 1.93680e-04 DD step 20165499 load imb.: force 18.7% Step Time Lambda 20165500 403310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97214e+03 1.23316e+04 3.19467e+01 6.31584e+01 -9.12021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52219e+04 -1.51923e+04 -1.26218e+05 3.14238e+04 -9.47938e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 6.49414e+01 1.93933e-04 DD step 20165999 load imb.: force 19.2% Step Time Lambda 20166000 403320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05837e+03 1.22595e+04 4.96582e+01 7.05206e+01 -9.11167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49894e+04 -1.53796e+04 -1.26048e+05 3.12988e+04 -9.47489e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 1.01060e+00 1.91685e-04 DD step 20166499 load imb.: force 22.1% Step Time Lambda 20166500 403330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07124e+03 1.21699e+04 2.43601e+01 7.46407e+01 -9.07368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48288e+04 -1.51868e+04 -1.25412e+05 3.11746e+04 -9.42377e+04 Temperature Pressure (bar) Constr. rmsd 2.98200e+02 7.21672e+01 1.92108e-04 DD step 20166999 load imb.: force 18.2% Step Time Lambda 20167000 403340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06711e+03 1.23648e+04 4.66000e+01 6.76042e+01 -9.09378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51651e+04 -1.53540e+04 -1.25911e+05 3.18043e+04 -9.41066e+04 Temperature Pressure (bar) Constr. rmsd 3.04224e+02 7.30615e+01 2.00025e-04 DD step 20167499 load imb.: force 19.6% Step Time Lambda 20167500 403350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16738e+03 1.21646e+04 2.14246e+01 6.08716e+01 -9.10728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49255e+04 -1.52899e+04 -1.25874e+05 3.14185e+04 -9.44555e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 -3.61590e+01 1.84415e-04 DD step 20167999 load imb.: force 17.1% Step Time Lambda 20168000 403360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96758e+03 1.22353e+04 3.49810e+01 5.34265e+01 -9.13637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49409e+04 -1.53072e+04 -1.26321e+05 3.14447e+04 -9.48758e+04 Temperature Pressure (bar) Constr. rmsd 3.00784e+02 2.59142e+01 1.94664e-04 DD step 20168499 load imb.: force 18.7% Step Time Lambda 20168500 403370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21309e+03 1.21940e+04 3.85546e+01 4.88878e+01 -9.14344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47905e+04 -1.53317e+04 -1.26062e+05 3.11608e+04 -9.49012e+04 Temperature Pressure (bar) Constr. rmsd 2.98068e+02 -8.96003e+01 1.90683e-04 DD step 20168999 load imb.: force 20.6% Step Time Lambda 20169000 403380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01760e+03 1.21621e+04 2.92778e+01 4.62656e+01 -9.11656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49645e+04 -1.53162e+04 -1.26191e+05 3.11336e+04 -9.50574e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 2.99840e+01 1.96201e-04 DD step 20169499 load imb.: force 18.4% Step Time Lambda 20169500 403390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09247e+03 1.22020e+04 3.92459e+01 5.77688e+01 -9.12467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40620e+04 -1.52827e+04 -1.25200e+05 3.09061e+04 -9.42939e+04 Temperature Pressure (bar) Constr. rmsd 2.95632e+02 -1.32467e+02 1.91958e-04 DD step 20169999 load imb.: force 19.1% Step Time Lambda 20170000 403400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12330e+03 1.24834e+04 2.81463e+01 7.30106e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56341e+04 -1.54284e+04 -1.26585e+05 3.13694e+04 -9.52157e+04 Temperature Pressure (bar) Constr. rmsd 3.00064e+02 1.60976e+01 1.92443e-04 DD step 20170499 load imb.: force 18.2% Step Time Lambda 20170500 403410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91415e+03 1.22817e+04 2.68594e+01 5.71227e+01 -9.11568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47119e+04 -1.51645e+04 -1.25753e+05 3.15576e+04 -9.41957e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 3.42547e+01 1.92929e-04 DD step 20170999 load imb.: force 21.0% Step Time Lambda 20171000 403420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89527e+03 1.21031e+04 1.72443e+01 6.41216e+01 -9.11600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43330e+04 -1.51200e+04 -1.25533e+05 3.10472e+04 -9.44860e+04 Temperature Pressure (bar) Constr. rmsd 2.96981e+02 -1.41316e+02 1.86596e-04 DD step 20171499 load imb.: force 21.0% Step Time Lambda 20171500 403430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16745e+03 1.23469e+04 2.81383e+01 5.76734e+01 -9.13353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50653e+04 -1.52859e+04 -1.26086e+05 3.15577e+04 -9.45287e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 2.06726e+01 2.02473e-04 DD step 20171999 load imb.: force 20.5% Step Time Lambda 20172000 403440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13121e+03 1.21366e+04 1.73948e+01 6.43839e+01 -9.12420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51078e+04 -1.52045e+04 -1.26205e+05 3.13944e+04 -9.48104e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 1.49863e+00 1.91027e-04 DD step 20172499 load imb.: force 20.7% Step Time Lambda 20172500 403450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93421e+03 1.22372e+04 3.26791e+01 7.74050e+01 -9.03202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50595e+04 -1.52263e+04 -1.25325e+05 3.13274e+04 -9.39972e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 6.11783e+01 1.93162e-04 DD step 20172999 load imb.: force 21.3% Step Time Lambda 20173000 403460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20451e+03 1.21021e+04 4.94665e+01 6.94874e+01 -9.12292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43637e+04 -1.52325e+04 -1.25400e+05 3.09987e+04 -9.44011e+04 Temperature Pressure (bar) Constr. rmsd 2.96518e+02 1.53605e+01 1.92791e-04 DD step 20173499 load imb.: force 20.4% Step Time Lambda 20173500 403470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95410e+03 1.22895e+04 2.47275e+01 5.85035e+01 -9.09951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46038e+04 -1.53394e+04 -1.25611e+05 3.11838e+04 -9.44277e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 8.75056e+00 2.02868e-04 DD step 20173999 load imb.: force 20.9% Step Time Lambda 20174000 403480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96497e+03 1.26254e+04 3.58042e+01 7.54180e+01 -9.12442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53267e+04 -1.55036e+04 -1.26373e+05 3.12113e+04 -9.51616e+04 Temperature Pressure (bar) Constr. rmsd 2.98552e+02 1.70722e+01 2.10057e-04 DD step 20174499 load imb.: force 22.1% Step Time Lambda 20174500 403490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97625e+03 1.20692e+04 3.14593e+01 4.24959e+01 -9.10512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46502e+04 -1.51537e+04 -1.25736e+05 3.16759e+04 -9.40598e+04 Temperature Pressure (bar) Constr. rmsd 3.02996e+02 1.59699e+01 1.98863e-04 DD step 20174999 load imb.: force 22.6% Step Time Lambda 20175000 403500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90999e+03 1.22217e+04 2.77451e+01 5.08123e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49275e+04 -1.52626e+04 -1.25955e+05 3.15887e+04 -9.43660e+04 Temperature Pressure (bar) Constr. rmsd 3.02162e+02 -5.01807e+01 2.01674e-04 DD step 20175499 load imb.: force 22.2% Step Time Lambda 20175500 403510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01695e+03 1.20006e+04 4.47786e+01 8.87572e+01 -9.20018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36265e+04 -1.51334e+04 -1.25611e+05 3.10569e+04 -9.45537e+04 Temperature Pressure (bar) Constr. rmsd 2.97074e+02 -1.19071e+01 1.83243e-04 DD step 20175999 load imb.: force 19.3% Step Time Lambda 20176000 403520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06377e+03 1.22912e+04 1.15622e+01 6.74277e+01 -9.09050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54999e+04 -1.53075e+04 -1.26278e+05 3.14685e+04 -9.48099e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 1.86874e+01 2.00929e-04 DD step 20176499 load imb.: force 22.0% Step Time Lambda 20176500 403530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10231e+03 1.23314e+04 2.34774e+01 5.68728e+01 -9.12223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50570e+04 -1.52844e+04 -1.26050e+05 3.14458e+04 -9.46039e+04 Temperature Pressure (bar) Constr. rmsd 3.00795e+02 1.01677e+02 1.89785e-04 DD step 20176999 load imb.: force 20.5% Step Time Lambda 20177000 403540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01741e+03 1.24630e+04 3.28332e+01 6.08886e+01 -9.18840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49611e+04 -1.52626e+04 -1.26534e+05 3.13882e+04 -9.51455e+04 Temperature Pressure (bar) Constr. rmsd 3.00243e+02 5.48398e+01 2.01126e-04 DD step 20177499 load imb.: force 20.7% Step Time Lambda 20177500 403550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94714e+03 1.23990e+04 3.21886e+01 4.75085e+01 -9.12623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53816e+04 -1.54538e+04 -1.26672e+05 3.17080e+04 -9.49638e+04 Temperature Pressure (bar) Constr. rmsd 3.03302e+02 2.13449e+01 1.95840e-04 DD step 20177999 load imb.: force 19.3% Step Time Lambda 20178000 403560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02417e+03 1.23730e+04 2.24308e+01 6.84186e+01 -9.12324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49094e+04 -1.52611e+04 -1.25915e+05 3.15375e+04 -9.43775e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 -4.94669e+01 2.01716e-04 DD step 20178499 load imb.: force 20.3% Step Time Lambda 20178500 403570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11444e+03 1.23754e+04 2.87608e+01 6.44706e+01 -9.14243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.51661e+04 -1.25781e+05 3.13759e+04 -9.44049e+04 Temperature Pressure (bar) Constr. rmsd 3.00126e+02 5.48878e+01 2.04315e-04 DD step 20178999 load imb.: force 17.7% Step Time Lambda 20179000 403580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18738e+03 1.23617e+04 4.28093e+01 5.85035e+01 -9.12051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45466e+04 -1.53146e+04 -1.25416e+05 3.15890e+04 -9.38269e+04 Temperature Pressure (bar) Constr. rmsd 3.02164e+02 1.58903e+00 1.98907e-04 DD step 20179499 load imb.: force 16.7% Step Time Lambda 20179500 403590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06190e+03 1.22801e+04 3.41616e+01 5.97894e+01 -9.10464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46046e+04 -1.52603e+04 -1.25475e+05 3.12749e+04 -9.42005e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 6.54609e+00 1.96679e-04 DD step 20179999 load imb.: force 21.2% Step Time Lambda 20180000 403600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05532e+03 1.22385e+04 2.97821e+01 4.24210e+01 -9.09201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43560e+04 -1.52226e+04 -1.25133e+05 3.09774e+04 -9.41553e+04 Temperature Pressure (bar) Constr. rmsd 2.96314e+02 7.88606e+01 1.94857e-04 DD step 20180499 load imb.: force 22.4% Step Time Lambda 20180500 403610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16184e+03 1.24210e+04 3.66212e+01 6.83112e+01 -9.12835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51366e+04 -1.53553e+04 -1.26088e+05 3.11825e+04 -9.49051e+04 Temperature Pressure (bar) Constr. rmsd 2.98275e+02 5.59037e+01 1.95811e-04 DD step 20180999 load imb.: force 20.0% Step Time Lambda 20181000 403620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17713e+03 1.22766e+04 4.16077e+01 4.53422e+01 -9.12476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51313e+04 -1.54138e+04 -1.26252e+05 3.11244e+04 -9.51277e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 2.80611e+01 1.89416e-04 DD step 20181499 load imb.: force 17.9% Step Time Lambda 20181500 403630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19899e+03 1.20645e+04 2.68235e+01 4.80551e+01 -9.16153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45457e+04 -1.51986e+04 -1.26021e+05 3.08232e+04 -9.51979e+04 Temperature Pressure (bar) Constr. rmsd 2.94839e+02 -2.96350e+01 1.94028e-04 DD step 20181999 load imb.: force 20.3% Step Time Lambda 20182000 403640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17422e+03 1.23408e+04 3.88828e+01 6.11758e+01 -9.04599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48540e+04 -1.51715e+04 -1.24870e+05 3.15887e+04 -9.32817e+04 Temperature Pressure (bar) Constr. rmsd 3.02161e+02 7.05485e+00 1.96992e-04 DD step 20182499 load imb.: force 24.4% Step Time Lambda 20182500 403650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22380e+03 1.23762e+04 1.78028e+01 5.43791e+01 -9.13780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51198e+04 -1.53188e+04 -1.26144e+05 3.14506e+04 -9.46937e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 -6.97584e+00 2.01940e-04 DD step 20182999 load imb.: force 20.1% Step Time Lambda 20183000 403660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98117e+03 1.22302e+04 1.93661e+01 6.08170e+01 -9.09352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46027e+04 -1.52498e+04 -1.25496e+05 3.17008e+04 -9.37952e+04 Temperature Pressure (bar) Constr. rmsd 3.03234e+02 1.25566e+01 2.01740e-04 DD step 20183499 load imb.: force 21.7% Step Time Lambda 20183500 403670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13028e+03 1.22487e+04 4.03677e+01 7.47442e+01 -9.12498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48212e+04 -1.52162e+04 -1.25793e+05 3.12188e+04 -9.45743e+04 Temperature Pressure (bar) Constr. rmsd 2.98623e+02 7.68112e+01 2.05567e-04 DD step 20183999 load imb.: force 18.1% Step Time Lambda 20184000 403680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04927e+03 1.23423e+04 2.66545e+01 4.78861e+01 -9.08978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47384e+04 -1.51603e+04 -1.25330e+05 3.18454e+04 -9.34850e+04 Temperature Pressure (bar) Constr. rmsd 3.04617e+02 -6.60025e+00 1.86510e-04 DD step 20184499 load imb.: force 21.9% Step Time Lambda 20184500 403690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09077e+03 1.22821e+04 2.91158e+01 7.01961e+01 -9.07813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51677e+04 -1.51258e+04 -1.25603e+05 3.09200e+04 -9.46826e+04 Temperature Pressure (bar) Constr. rmsd 2.95765e+02 3.08913e+01 2.06218e-04 DD step 20184999 load imb.: force 22.0% Step Time Lambda 20185000 403700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20950e+03 1.23379e+04 2.07111e+01 4.68105e+01 -9.17367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50390e+04 -1.54220e+04 -1.26583e+05 3.14328e+04 -9.51500e+04 Temperature Pressure (bar) Constr. rmsd 3.00670e+02 6.91635e+01 1.94453e-04 DD step 20185499 load imb.: force 23.0% Step Time Lambda 20185500 403710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93132e+03 1.25063e+04 1.50788e+01 5.99171e+01 -9.10469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54561e+04 -1.52787e+04 -1.26269e+05 3.10485e+04 -9.52206e+04 Temperature Pressure (bar) Constr. rmsd 2.96994e+02 8.25758e+00 1.84058e-04 DD step 20185999 load imb.: force 24.0% Step Time Lambda 20186000 403720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16206e+03 1.21179e+04 2.06400e+01 6.66743e+01 -9.10760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38603e+04 -1.51067e+04 -1.24676e+05 3.11622e+04 -9.35136e+04 Temperature Pressure (bar) Constr. rmsd 2.98081e+02 -6.05360e+01 2.03639e-04 DD step 20186499 load imb.: force 22.6% Step Time Lambda 20186500 403730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21168e+03 1.25199e+04 2.38422e+01 6.03018e+01 -9.07200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58178e+04 -1.55411e+04 -1.26263e+05 3.17943e+04 -9.44689e+04 Temperature Pressure (bar) Constr. rmsd 3.04128e+02 7.82748e+01 2.01086e-04 DD step 20186999 load imb.: force 20.0% Step Time Lambda 20187000 403740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08197e+03 1.22561e+04 3.48040e+01 5.88941e+01 -9.08477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50731e+04 -1.52117e+04 -1.25701e+05 3.13756e+04 -9.43251e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 2.61971e+01 1.91087e-04 DD step 20187499 load imb.: force 20.8% Step Time Lambda 20187500 403750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83252e+03 1.21822e+04 1.39117e+01 5.68477e+01 -9.11502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45031e+04 -1.50258e+04 -1.25594e+05 3.12127e+04 -9.43809e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 -7.96918e+01 1.88145e-04 DD step 20187999 load imb.: force 18.1% Step Time Lambda 20188000 403760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07982e+03 1.21751e+04 3.01212e+01 4.97543e+01 -9.08424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48245e+04 -1.52862e+04 -1.25618e+05 3.16314e+04 -9.39870e+04 Temperature Pressure (bar) Constr. rmsd 3.02570e+02 3.63354e-01 2.06468e-04 DD step 20188499 load imb.: force 19.3% Step Time Lambda 20188500 403770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98336e+03 1.22539e+04 3.27327e+01 7.08562e+01 -9.15127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49929e+04 -1.52247e+04 -1.26389e+05 3.14575e+04 -9.49319e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 -1.99041e+01 1.97231e-04 DD step 20188999 load imb.: force 20.9% Step Time Lambda 20189000 403780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09482e+03 1.21436e+04 1.70962e+01 6.55066e+01 -9.15175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53803e+04 -1.52277e+04 -1.26805e+05 3.12058e+04 -9.55988e+04 Temperature Pressure (bar) Constr. rmsd 2.98498e+02 -1.56919e+01 1.87606e-04 DD step 20189499 load imb.: force 19.1% Step Time Lambda 20189500 403790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15814e+03 1.22103e+04 2.78480e+01 6.49135e+01 -9.12795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45752e+04 -1.53008e+04 -1.25694e+05 3.10459e+04 -9.46483e+04 Temperature Pressure (bar) Constr. rmsd 2.96969e+02 -1.27096e+02 1.95172e-04 DD step 20189999 load imb.: force 20.4% Step Time Lambda 20190000 403800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18046e+03 1.24563e+04 3.81267e+01 6.45068e+01 -9.12513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46690e+04 -1.54509e+04 -1.25632e+05 3.10807e+04 -9.45510e+04 Temperature Pressure (bar) Constr. rmsd 2.97302e+02 -1.44736e+01 1.93888e-04 DD step 20190499 load imb.: force 20.6% Step Time Lambda 20190500 403810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09152e+03 1.21267e+04 4.27767e+01 6.11062e+01 -9.17706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42158e+04 -1.50606e+04 -1.25725e+05 3.13456e+04 -9.43792e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 3.26798e+01 1.93034e-04 DD step 20190999 load imb.: force 18.4% Step Time Lambda 20191000 403820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12546e+03 1.23671e+04 2.17062e+01 7.16801e+01 -9.11089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54894e+04 -1.52955e+04 -1.26308e+05 3.16484e+04 -9.46595e+04 Temperature Pressure (bar) Constr. rmsd 3.02733e+02 1.29309e+01 1.98179e-04 DD step 20191499 load imb.: force 18.3% Step Time Lambda 20191500 403830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00043e+03 1.24115e+04 2.72383e+01 7.00428e+01 -9.09241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48452e+04 -1.52627e+04 -1.25523e+05 3.12153e+04 -9.43075e+04 Temperature Pressure (bar) Constr. rmsd 2.98590e+02 1.26719e+01 1.96833e-04 DD step 20191999 load imb.: force 23.6% Step Time Lambda 20192000 403840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18667e+03 1.23461e+04 2.79604e+01 6.39345e+01 -9.12201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49606e+04 -1.54694e+04 -1.26025e+05 3.14725e+04 -9.45529e+04 Temperature Pressure (bar) Constr. rmsd 3.01050e+02 9.88441e+00 1.89472e-04 DD step 20192499 load imb.: force 23.4% Step Time Lambda 20192500 403850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19603e+03 1.23931e+04 2.02344e+01 5.49338e+01 -9.12976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51840e+04 -1.53956e+04 -1.26213e+05 3.13693e+04 -9.48436e+04 Temperature Pressure (bar) Constr. rmsd 3.00063e+02 -7.56300e+00 1.99142e-04 DD step 20192999 load imb.: force 20.0% Step Time Lambda 20193000 403860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91404e+03 1.22016e+04 2.49917e+01 9.82105e+01 -9.08218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41938e+04 -1.53287e+04 -1.25106e+05 3.08349e+04 -9.42706e+04 Temperature Pressure (bar) Constr. rmsd 2.94951e+02 -3.72574e+01 1.91637e-04 DD step 20193499 load imb.: force 18.0% Step Time Lambda 20193500 403870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17128e+03 1.24024e+04 2.11161e+01 7.10990e+01 -9.16466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48142e+04 -1.53412e+04 -1.26136e+05 3.17986e+04 -9.43375e+04 Temperature Pressure (bar) Constr. rmsd 3.04169e+02 7.88917e+01 2.03364e-04 DD step 20193999 load imb.: force 18.3% Step Time Lambda 20194000 403880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02680e+03 1.23412e+04 3.33813e+01 6.41575e+01 -9.05717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51908e+04 -1.53408e+04 -1.25638e+05 3.12837e+04 -9.43541e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 7.46217e+00 1.88920e-04 DD step 20194499 load imb.: force 20.5% Step Time Lambda 20194500 403890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19867e+03 1.21852e+04 1.72858e+01 7.13000e+01 -9.16961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47241e+04 -1.54018e+04 -1.26350e+05 3.08867e+04 -9.54629e+04 Temperature Pressure (bar) Constr. rmsd 2.95446e+02 3.40428e+01 1.89152e-04 DD step 20194999 load imb.: force 19.9% Step Time Lambda 20195000 403900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13798e+03 1.23015e+04 2.47703e+01 6.00540e+01 -9.16024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56772e+04 -1.53390e+04 -1.27094e+05 3.15534e+04 -9.55409e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 2.27470e+01 2.00583e-04 DD step 20195499 load imb.: force 20.3% Step Time Lambda 20195500 403910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08535e+03 1.25265e+04 3.10628e+01 8.16413e+01 -9.12084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43993e+04 -1.53346e+04 -1.25218e+05 3.16744e+04 -9.35434e+04 Temperature Pressure (bar) Constr. rmsd 3.02981e+02 -6.88605e+01 1.90092e-04 DD step 20195999 load imb.: force 21.0% Step Time Lambda 20196000 403920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12773e+03 1.23807e+04 4.79961e+01 5.55467e+01 -9.04306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54609e+04 -1.52957e+04 -1.25575e+05 3.11748e+04 -9.44005e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 9.28678e+01 1.94605e-04 DD step 20196499 load imb.: force 18.1% Step Time Lambda 20196500 403930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07735e+03 1.24197e+04 1.36233e+01 5.14073e+01 -9.01820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53565e+04 -1.53174e+04 -1.25294e+05 3.12147e+04 -9.40791e+04 Temperature Pressure (bar) Constr. rmsd 2.98584e+02 -2.21592e+01 2.04486e-04 DD step 20196999 load imb.: force 20.6% Step Time Lambda 20197000 403940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97036e+03 1.20651e+04 3.04948e+01 6.33211e+01 -9.11951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50515e+04 -1.51105e+04 -1.26228e+05 3.17840e+04 -9.44438e+04 Temperature Pressure (bar) Constr. rmsd 3.04030e+02 1.45973e+01 1.94580e-04 DD step 20197499 load imb.: force 20.3% Step Time Lambda 20197500 403950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06889e+03 1.22797e+04 2.04252e+01 8.43025e+01 -9.10748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49397e+04 -1.51654e+04 -1.25727e+05 3.13815e+04 -9.43450e+04 Temperature Pressure (bar) Constr. rmsd 3.00180e+02 -5.96411e+01 1.98318e-04 DD step 20197999 load imb.: force 17.8% Step Time Lambda 20198000 403960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21826e+03 1.21477e+04 3.06360e+01 5.55484e+01 -9.11824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47726e+04 -1.51892e+04 -1.25692e+05 3.12568e+04 -9.44353e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 -1.65315e+01 1.95273e-04 DD step 20198499 load imb.: force 21.3% Step Time Lambda 20198500 403970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87516e+03 1.23101e+04 4.24974e+01 7.56187e+01 -9.13298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47647e+04 -1.52973e+04 -1.26089e+05 3.13803e+04 -9.47082e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 -3.91919e+01 1.92470e-04 DD step 20198999 load imb.: force 18.1% Step Time Lambda 20199000 403980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06332e+03 1.23597e+04 2.74502e+01 6.12036e+01 -9.10538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49700e+04 -1.53027e+04 -1.25815e+05 3.13932e+04 -9.44217e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 -6.99850e+00 1.89988e-04 DD step 20199499 load imb.: force 19.4% Step Time Lambda 20199500 403990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18298e+03 1.21440e+04 4.28019e+01 7.14155e+01 -9.12839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45546e+04 -1.52988e+04 -1.25696e+05 3.08435e+04 -9.48526e+04 Temperature Pressure (bar) Constr. rmsd 2.95033e+02 -2.30530e+01 1.90271e-04 DD step 20199999 load imb.: force 17.5% Step Time Lambda 20200000 404000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97470e+03 1.21021e+04 4.08057e+01 4.95308e+01 -9.08919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43710e+04 -1.51384e+04 -1.25234e+05 3.10956e+04 -9.41385e+04 Temperature Pressure (bar) Constr. rmsd 2.97445e+02 -6.84392e+01 1.86085e-04 DD step 20200499 load imb.: force 23.0% Step Time Lambda 20200500 404010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20262e+03 1.23748e+04 2.14628e+01 6.57413e+01 -9.10873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53247e+04 -1.53253e+04 -1.26073e+05 3.12445e+04 -9.48282e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 3.05089e+01 1.85577e-04 DD step 20200999 load imb.: force 18.6% Step Time Lambda 20201000 404020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26177e+03 1.24231e+04 3.34130e+01 6.63335e+01 -9.08022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49688e+04 -1.53963e+04 -1.25383e+05 3.13452e+04 -9.40376e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 4.73129e+01 1.99852e-04 DD step 20201499 load imb.: force 19.6% Step Time Lambda 20201500 404030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15977e+03 1.21721e+04 2.61588e+01 4.82687e+01 -9.10245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49671e+04 -1.53452e+04 -1.25930e+05 3.15892e+04 -9.43412e+04 Temperature Pressure (bar) Constr. rmsd 3.02166e+02 1.04887e+02 1.95062e-04 DD step 20201999 load imb.: force 18.8% Step Time Lambda 20202000 404040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12714e+03 1.22530e+04 3.00367e+01 5.78894e+01 -9.13273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50158e+04 -1.52787e+04 -1.26154e+05 3.17299e+04 -9.44239e+04 Temperature Pressure (bar) Constr. rmsd 3.03512e+02 -7.83020e+01 1.98763e-04 DD step 20202499 load imb.: force 20.1% Step Time Lambda 20202500 404050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06531e+03 1.21978e+04 2.87621e+01 5.53191e+01 -9.15304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45549e+04 -1.52039e+04 -1.25942e+05 3.12099e+04 -9.47321e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 -2.94011e+01 1.88080e-04 DD step 20202999 load imb.: force 18.9% Step Time Lambda 20203000 404060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07410e+03 1.23973e+04 2.78929e+01 6.57621e+01 -9.12510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41684e+04 -1.53922e+04 -1.25247e+05 3.12803e+04 -9.39662e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 -4.74995e+01 1.78927e-04 DD step 20203499 load imb.: force 18.5% Step Time Lambda 20203500 404070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97846e+03 1.21856e+04 1.78771e+01 6.88675e+01 -9.07352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46421e+04 -1.51763e+04 -1.25303e+05 3.13642e+04 -9.39386e+04 Temperature Pressure (bar) Constr. rmsd 3.00014e+02 -3.07239e+01 1.93340e-04 DD step 20203999 load imb.: force 18.4% Step Time Lambda 20204000 404080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91950e+03 1.22514e+04 4.49003e+01 3.87877e+01 -9.06976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45424e+04 -1.51230e+04 -1.25108e+05 3.14563e+04 -9.36520e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 6.44845e+01 2.03699e-04 DD step 20204499 load imb.: force 19.3% Step Time Lambda 20204500 404090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04294e+03 1.21670e+04 1.98672e+01 8.07286e+01 -9.11479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44445e+04 -1.52413e+04 -1.25523e+05 3.16784e+04 -9.38448e+04 Temperature Pressure (bar) Constr. rmsd 3.03019e+02 2.08787e+01 2.01007e-04 DD step 20204999 load imb.: force 17.7% Step Time Lambda 20205000 404100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05924e+03 1.21683e+04 3.23191e+01 7.27766e+01 -9.09479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50334e+04 -1.51050e+04 -1.25754e+05 3.11429e+04 -9.46107e+04 Temperature Pressure (bar) Constr. rmsd 2.97897e+02 1.01946e+02 1.99810e-04 DD step 20205499 load imb.: force 20.1% Step Time Lambda 20205500 404110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25460e+03 1.20755e+04 4.67571e+01 4.88281e+01 -9.13269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44701e+04 -1.51615e+04 -1.25533e+05 3.15074e+04 -9.40254e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 6.22452e+01 2.03333e-04 DD step 20205999 load imb.: force 17.4% Step Time Lambda 20206000 404120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04023e+03 1.23143e+04 2.68471e+01 6.35631e+01 -9.11037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52322e+04 -1.52730e+04 -1.26164e+05 3.17390e+04 -9.44250e+04 Temperature Pressure (bar) Constr. rmsd 3.03599e+02 -6.08219e+01 2.02904e-04 DD step 20206499 load imb.: force 19.2% Step Time Lambda 20206500 404130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15187e+03 1.24945e+04 2.66621e+01 6.10913e+01 -9.08613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47997e+04 -1.52435e+04 -1.25170e+05 3.16291e+04 -9.35412e+04 Temperature Pressure (bar) Constr. rmsd 3.02548e+02 1.51376e+01 2.02135e-04 DD step 20206999 load imb.: force 21.8% Step Time Lambda 20207000 404140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09722e+03 1.21388e+04 1.81117e+01 7.69764e+01 -9.12074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49674e+04 -1.53139e+04 -1.26158e+05 3.13893e+04 -9.47684e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 -2.77414e+00 1.94071e-04 DD step 20207499 load imb.: force 19.2% Step Time Lambda 20207500 404150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04291e+03 1.19605e+04 2.38664e+01 7.46943e+01 -9.10650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37329e+04 -1.50389e+04 -1.24735e+05 3.11136e+04 -9.36212e+04 Temperature Pressure (bar) Constr. rmsd 2.97617e+02 2.37776e+01 1.89780e-04 DD step 20207999 load imb.: force 23.0% Step Time Lambda 20208000 404160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20868e+03 1.21595e+04 4.21708e+01 9.07022e+01 -9.18303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48163e+04 -1.52164e+04 -1.26362e+05 3.17910e+04 -9.45709e+04 Temperature Pressure (bar) Constr. rmsd 3.04096e+02 -4.29105e+01 1.85043e-04 DD step 20208499 load imb.: force 16.8% Step Time Lambda 20208500 404170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98804e+03 1.21977e+04 3.14501e+01 6.16294e+01 -9.07346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44607e+04 -1.52388e+04 -1.25155e+05 3.12951e+04 -9.38603e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 -2.76385e+01 1.96499e-04 DD step 20208999 load imb.: force 17.4% Step Time Lambda 20209000 404180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01219e+03 1.21680e+04 4.84072e+01 8.77810e+01 -9.10744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44956e+04 -1.52112e+04 -1.25465e+05 3.09869e+04 -9.44779e+04 Temperature Pressure (bar) Constr. rmsd 2.96405e+02 -6.02943e+01 1.92616e-04 DD step 20209499 load imb.: force 18.3% Step Time Lambda 20209500 404190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05508e+03 1.23292e+04 2.67627e+01 6.49441e+01 -9.12042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48158e+04 -1.52478e+04 -1.25792e+05 3.14737e+04 -9.43181e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 6.95542e+00 1.94026e-04 DD step 20209999 load imb.: force 21.2% Step Time Lambda 20210000 404200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13606e+03 1.22754e+04 3.18719e+01 5.18103e+01 -9.08664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47849e+04 -1.51796e+04 -1.25336e+05 3.14556e+04 -9.38801e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 -1.39072e+01 1.90630e-04 DD step 20210499 load imb.: force 18.2% Step Time Lambda 20210500 404210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11560e+03 1.23220e+04 3.66875e+01 7.71790e+01 -9.09831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50851e+04 -1.53454e+04 -1.25862e+05 3.10874e+04 -9.47747e+04 Temperature Pressure (bar) Constr. rmsd 2.97366e+02 -2.24827e+01 1.97383e-04 DD step 20210999 load imb.: force 18.9% Step Time Lambda 20211000 404220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02317e+03 1.25099e+04 3.42017e+01 7.53839e+01 -9.13115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52491e+04 -1.53711e+04 -1.26289e+05 3.14041e+04 -9.48849e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 5.88109e+01 1.88987e-04 DD step 20211499 load imb.: force 17.7% Step Time Lambda 20211500 404230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15175e+03 1.25724e+04 1.72241e+01 7.48599e+01 -9.05356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49815e+04 -1.54261e+04 -1.25127e+05 3.14017e+04 -9.37252e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 -8.82388e+00 1.95279e-04 DD step 20211999 load imb.: force 19.7% Step Time Lambda 20212000 404240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08841e+03 1.23648e+04 4.99730e+01 3.93090e+01 -9.11002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50369e+04 -1.53192e+04 -1.25914e+05 3.10891e+04 -9.48248e+04 Temperature Pressure (bar) Constr. rmsd 2.97382e+02 -2.58154e+00 1.93122e-04 DD step 20212499 load imb.: force 20.2% Step Time Lambda 20212500 404250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31681e+03 1.23557e+04 2.52404e+01 6.88063e+01 -9.10740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46761e+04 -1.53749e+04 -1.25358e+05 3.13401e+04 -9.40183e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 1.70599e+01 1.92155e-04 DD step 20212999 load imb.: force 15.9% Step Time Lambda 20213000 404260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25048e+03 1.23453e+04 3.01124e+01 5.68627e+01 -9.10654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48266e+04 -1.53247e+04 -1.25534e+05 3.11756e+04 -9.43584e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 -1.07806e+01 1.91295e-04 DD step 20213499 load imb.: force 17.8% Step Time Lambda 20213500 404270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16813e+03 1.20893e+04 3.05728e+01 6.26882e+01 -9.06665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49011e+04 -1.52907e+04 -1.25508e+05 3.17097e+04 -9.37979e+04 Temperature Pressure (bar) Constr. rmsd 3.03318e+02 -3.40071e+01 1.97821e-04 DD step 20213999 load imb.: force 22.4% Step Time Lambda 20214000 404280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11622e+03 1.20835e+04 3.52633e+01 5.74865e+01 -9.10051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45382e+04 -1.51038e+04 -1.25355e+05 3.12161e+04 -9.41385e+04 Temperature Pressure (bar) Constr. rmsd 2.98598e+02 5.28786e+01 1.91017e-04 DD step 20214499 load imb.: force 18.4% Step Time Lambda 20214500 404290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01488e+03 1.24392e+04 3.46867e+01 4.52344e+01 -9.12832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49754e+04 -1.54175e+04 -1.26142e+05 3.15834e+04 -9.45586e+04 Temperature Pressure (bar) Constr. rmsd 3.02111e+02 1.04838e+02 2.10004e-04 DD step 20214999 load imb.: force 19.1% Step Time Lambda 20215000 404300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12560e+03 1.22872e+04 4.41697e+01 5.22840e+01 -9.09568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49554e+04 -1.52429e+04 -1.25646e+05 3.18188e+04 -9.38270e+04 Temperature Pressure (bar) Constr. rmsd 3.04363e+02 6.35502e+01 1.97348e-04 DD step 20215499 load imb.: force 18.7% Step Time Lambda 20215500 404310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84590e+03 1.25110e+04 2.44265e+01 6.12882e+01 -9.08623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50883e+04 -1.53512e+04 -1.25859e+05 3.11385e+04 -9.47207e+04 Temperature Pressure (bar) Constr. rmsd 2.97854e+02 -4.35989e+01 1.95212e-04 DD step 20215999 load imb.: force 26.1% Step Time Lambda 20216000 404320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91237e+03 1.22623e+04 3.54575e+01 7.37770e+01 -9.12162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47419e+04 -1.52750e+04 -1.25949e+05 3.13828e+04 -9.45664e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 -3.97894e+01 2.20435e-04 DD step 20216499 load imb.: force 20.8% Step Time Lambda 20216500 404330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01885e+03 1.23378e+04 2.68473e+01 4.48978e+01 -9.10360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50827e+04 -1.51742e+04 -1.25864e+05 3.13432e+04 -9.45212e+04 Temperature Pressure (bar) Constr. rmsd 2.99813e+02 1.16339e+02 1.88946e-04 DD step 20216999 load imb.: force 21.1% Step Time Lambda 20217000 404340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03626e+03 1.23815e+04 2.56925e+01 6.47371e+01 -9.12149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49252e+04 -1.53314e+04 -1.25963e+05 3.13163e+04 -9.46470e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 -3.03085e+01 1.91271e-04 DD step 20217499 load imb.: force 18.4% Step Time Lambda 20217500 404350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02038e+03 1.21926e+04 3.53587e+01 4.53019e+01 -9.13193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42100e+04 -1.51992e+04 -1.25435e+05 3.14210e+04 -9.40139e+04 Temperature Pressure (bar) Constr. rmsd 3.00557e+02 -9.08848e+01 1.85944e-04 DD step 20217999 load imb.: force 20.4% Step Time Lambda 20218000 404360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08616e+03 1.21595e+04 3.06553e+01 6.71789e+01 -9.13884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42287e+04 -1.51155e+04 -1.25389e+05 3.11824e+04 -9.42067e+04 Temperature Pressure (bar) Constr. rmsd 2.98275e+02 -5.01493e+01 1.89482e-04 DD step 20218499 load imb.: force 22.4% Step Time Lambda 20218500 404370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07608e+03 1.21052e+04 2.63491e+01 5.96755e+01 -9.05850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44683e+04 -1.51374e+04 -1.24923e+05 3.18131e+04 -9.31103e+04 Temperature Pressure (bar) Constr. rmsd 3.04308e+02 2.67122e+01 2.00869e-04 DD step 20218999 load imb.: force 18.3% Step Time Lambda 20219000 404380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09052e+03 1.23380e+04 2.30377e+01 5.17828e+01 -9.09234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49441e+04 -1.52695e+04 -1.25634e+05 3.24228e+04 -9.32109e+04 Temperature Pressure (bar) Constr. rmsd 3.10140e+02 7.11536e+01 2.27823e-04 DD step 20219499 load imb.: force 21.0% Step Time Lambda 20219500 404390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07103e+03 1.23165e+04 2.56681e+01 6.60513e+01 -9.08679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46709e+04 -1.53093e+04 -1.25369e+05 3.08533e+04 -9.45156e+04 Temperature Pressure (bar) Constr. rmsd 2.95127e+02 -4.53517e+01 1.89939e-04 DD step 20219999 load imb.: force 19.5% Step Time Lambda 20220000 404400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06517e+03 1.21666e+04 3.36122e+01 7.09926e+01 -9.13269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47639e+04 -1.51614e+04 -1.25916e+05 3.15166e+04 -9.43993e+04 Temperature Pressure (bar) Constr. rmsd 3.01471e+02 6.46052e+01 1.97205e-04 DD step 20220499 load imb.: force 19.5% Step Time Lambda 20220500 404410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98632e+03 1.22400e+04 2.60505e+01 6.50854e+01 -9.10132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54069e+04 -1.53155e+04 -1.26418e+05 3.16141e+04 -9.48041e+04 Temperature Pressure (bar) Constr. rmsd 3.02404e+02 -4.00485e+01 1.98852e-04 DD step 20220999 load imb.: force 18.1% Step Time Lambda 20221000 404420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96255e+03 1.25586e+04 4.31043e+01 5.29255e+01 -9.06746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53582e+04 -1.53574e+04 -1.25773e+05 3.15532e+04 -9.42198e+04 Temperature Pressure (bar) Constr. rmsd 3.01822e+02 1.74863e+01 1.98166e-04 DD step 20221499 load imb.: force 20.4% Step Time Lambda 20221500 404430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10662e+03 1.20261e+04 3.48968e+01 7.33920e+01 -9.15542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47803e+04 -1.53477e+04 -1.26441e+05 3.15367e+04 -9.49046e+04 Temperature Pressure (bar) Constr. rmsd 3.01664e+02 5.25761e+01 1.98974e-04 DD step 20221999 load imb.: force 18.4% Step Time Lambda 20222000 404440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07526e+03 1.21919e+04 3.31011e+01 7.34292e+01 -9.04859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46869e+04 -1.52553e+04 -1.25054e+05 3.12344e+04 -9.38200e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 -2.92081e+01 2.02166e-04 DD step 20222499 load imb.: force 21.9% Step Time Lambda 20222500 404450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06594e+03 1.22571e+04 2.38172e+01 4.83296e+01 -9.08418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50657e+04 -1.53353e+04 -1.25848e+05 3.16370e+04 -9.42107e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 -8.50938e+01 2.04480e-04 DD step 20222999 load imb.: force 18.4% Step Time Lambda 20223000 404460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12347e+03 1.23351e+04 1.99196e+01 5.51683e+01 -9.14813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50788e+04 -1.53324e+04 -1.26359e+05 3.12328e+04 -9.51261e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 5.55226e+01 1.91746e-04 DD step 20223499 load imb.: force 18.9% Step Time Lambda 20223500 404470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23623e+03 1.22238e+04 2.84740e+01 5.84857e+01 -9.16180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46999e+04 -1.53953e+04 -1.26166e+05 3.11657e+04 -9.50005e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 4.76698e+01 1.88451e-04 DD step 20223999 load imb.: force 17.6% Step Time Lambda 20224000 404480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29244e+03 1.20859e+04 3.52829e+01 7.87508e+01 -9.14243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44162e+04 -1.53260e+04 -1.25674e+05 3.11041e+04 -9.45699e+04 Temperature Pressure (bar) Constr. rmsd 2.97526e+02 -4.91665e+00 1.87461e-04 DD step 20224499 load imb.: force 19.7% Step Time Lambda 20224500 404490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03588e+03 1.21676e+04 1.97041e+01 7.58768e+01 -9.06164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50566e+04 -1.51726e+04 -1.25547e+05 3.10561e+04 -9.44904e+04 Temperature Pressure (bar) Constr. rmsd 2.97067e+02 -2.00430e+01 1.91308e-04 DD step 20224999 load imb.: force 18.3% Step Time Lambda 20225000 404500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12368e+03 1.22560e+04 3.55436e+01 8.37530e+01 -9.17149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42731e+04 -1.53095e+04 -1.25798e+05 3.12169e+04 -9.45816e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 2.18277e+00 1.89401e-04 DD step 20225499 load imb.: force 18.5% Step Time Lambda 20225500 404510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10139e+03 1.23315e+04 3.80349e+01 5.84249e+01 -9.12045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47669e+04 -1.53402e+04 -1.25782e+05 3.13863e+04 -9.43959e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 5.40856e+01 1.96962e-04 DD step 20225999 load imb.: force 21.8% Step Time Lambda 20226000 404520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08269e+03 1.20889e+04 3.03802e+01 6.99732e+01 -9.10888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42172e+04 -1.52469e+04 -1.25281e+05 3.16521e+04 -9.36289e+04 Temperature Pressure (bar) Constr. rmsd 3.02768e+02 1.04688e+02 1.92591e-04 DD step 20226499 load imb.: force 20.5% Step Time Lambda 20226500 404530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42271e+03 1.21773e+04 3.85592e+01 5.20886e+01 -9.10690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49309e+04 -1.54110e+04 -1.25720e+05 3.15737e+04 -9.41464e+04 Temperature Pressure (bar) Constr. rmsd 3.02018e+02 1.17000e+01 1.89530e-04 DD step 20226999 load imb.: force 17.0% Step Time Lambda 20227000 404540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99974e+03 1.20924e+04 4.51800e+01 5.88508e+01 -9.11832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44425e+04 -1.51963e+04 -1.25626e+05 3.14732e+04 -9.41526e+04 Temperature Pressure (bar) Constr. rmsd 3.01056e+02 -2.13679e+01 1.99641e-04 DD step 20227499 load imb.: force 19.3% Step Time Lambda 20227500 404550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08069e+03 1.20138e+04 2.61801e+01 6.54124e+01 -9.09983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46093e+04 -1.51556e+04 -1.25577e+05 3.17614e+04 -9.38156e+04 Temperature Pressure (bar) Constr. rmsd 3.03814e+02 -1.27218e+02 1.90752e-04 DD step 20227999 load imb.: force 17.2% Step Time Lambda 20228000 404560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20161e+03 1.23232e+04 3.94116e+01 6.75891e+01 -9.07148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54275e+04 -1.54085e+04 -1.25919e+05 3.14326e+04 -9.44864e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 5.50174e+01 1.91864e-04 DD step 20228499 load imb.: force 22.1% Step Time Lambda 20228500 404570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11109e+03 1.22406e+04 3.12589e+01 6.85344e+01 -9.14328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47520e+04 -1.53136e+04 -1.26047e+05 3.16402e+04 -9.44066e+04 Temperature Pressure (bar) Constr. rmsd 3.02654e+02 4.07337e+01 2.00552e-04 DD step 20228999 load imb.: force 22.1% Step Time Lambda 20229000 404580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07420e+03 1.24015e+04 4.34620e+01 5.39096e+01 -9.09788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48591e+04 -1.54256e+04 -1.25690e+05 3.11463e+04 -9.45441e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 -2.05460e+01 2.04515e-04 DD step 20229499 load imb.: force 21.2% Step Time Lambda 20229500 404590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04564e+03 1.20311e+04 3.44866e+01 8.27120e+01 -9.10594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45048e+04 -1.52112e+04 -1.25581e+05 3.13372e+04 -9.42443e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 -5.11978e+01 2.00150e-04 DD step 20229999 load imb.: force 20.4% Step Time Lambda 20230000 404600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09816e+03 1.23208e+04 3.98048e+01 7.02525e+01 -9.14261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45927e+04 -1.53889e+04 -1.25879e+05 3.14467e+04 -9.44321e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 -1.17370e+02 1.95434e-04 DD step 20230499 load imb.: force 17.5% Step Time Lambda 20230500 404610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95920e+03 1.22245e+04 4.22332e+01 4.69341e+01 -9.09418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47494e+04 -1.52631e+04 -1.25681e+05 3.11549e+04 -9.45265e+04 Temperature Pressure (bar) Constr. rmsd 2.98012e+02 3.96250e+01 1.87308e-04 DD step 20230999 load imb.: force 20.1% Step Time Lambda 20231000 404620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27200e+03 1.22967e+04 2.95891e+01 6.34571e+01 -9.11081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46788e+04 -1.53068e+04 -1.25432e+05 3.13071e+04 -9.41248e+04 Temperature Pressure (bar) Constr. rmsd 2.99468e+02 -1.68119e+01 1.89862e-04 DD step 20231499 load imb.: force 20.1% Step Time Lambda 20231500 404630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87255e+03 1.24259e+04 4.37538e+01 6.98592e+01 -9.05950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50885e+04 -1.53998e+04 -1.25671e+05 3.10279e+04 -9.46434e+04 Temperature Pressure (bar) Constr. rmsd 2.96797e+02 -3.54889e+00 1.90125e-04 DD step 20231999 load imb.: force 20.0% Step Time Lambda 20232000 404640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14237e+03 1.23122e+04 2.32038e+01 5.29690e+01 -9.10772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51514e+04 -1.53985e+04 -1.26096e+05 3.19668e+04 -9.41295e+04 Temperature Pressure (bar) Constr. rmsd 3.05778e+02 -1.44860e+01 2.03058e-04 DD step 20232499 load imb.: force 19.0% Step Time Lambda 20232500 404650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04654e+03 1.24430e+04 2.98669e+01 8.74498e+01 -9.15926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53580e+04 -1.54499e+04 -1.26794e+05 3.14928e+04 -9.53009e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 -8.88531e+00 2.00659e-04 DD step 20232999 load imb.: force 23.9% Step Time Lambda 20233000 404660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17460e+03 1.23096e+04 3.80422e+01 8.43395e+01 -9.15850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53875e+04 -1.54477e+04 -1.26814e+05 3.13582e+04 -9.54555e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 -9.83725e+00 1.93452e-04 DD step 20233499 load imb.: force 19.3% Step Time Lambda 20233500 404670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01157e+03 1.24312e+04 4.58214e+01 3.84407e+01 -9.10305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44497e+04 -1.53033e+04 -1.25256e+05 3.10129e+04 -9.42436e+04 Temperature Pressure (bar) Constr. rmsd 2.96654e+02 -7.49416e+01 1.99377e-04 DD step 20233999 load imb.: force 20.2% Step Time Lambda 20234000 404680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13314e+03 1.22013e+04 2.90881e+01 6.05304e+01 -9.12334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51223e+04 -1.53651e+04 -1.26297e+05 3.10703e+04 -9.52265e+04 Temperature Pressure (bar) Constr. rmsd 2.97203e+02 -9.12038e-01 1.84418e-04 DD step 20234499 load imb.: force 18.1% Step Time Lambda 20234500 404690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15140e+03 1.23306e+04 2.41802e+01 8.42838e+01 -9.09954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52072e+04 -1.54084e+04 -1.26021e+05 3.16664e+04 -9.43541e+04 Temperature Pressure (bar) Constr. rmsd 3.02905e+02 7.42301e+00 2.11188e-04 DD step 20234999 load imb.: force 21.5% Step Time Lambda 20235000 404700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04126e+03 1.23930e+04 3.68057e+01 4.58161e+01 -9.08958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51402e+04 -1.53434e+04 -1.25863e+05 3.14164e+04 -9.44462e+04 Temperature Pressure (bar) Constr. rmsd 3.00513e+02 4.63053e+01 1.92571e-04 DD step 20235499 load imb.: force 17.6% Step Time Lambda 20235500 404710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19410e+03 1.22310e+04 3.49711e+01 5.72367e+01 -9.10855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42510e+04 -1.52077e+04 -1.25027e+05 3.14638e+04 -9.35630e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 7.48830e+01 2.03394e-04 DD step 20235999 load imb.: force 18.3% Step Time Lambda 20236000 404720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88706e+03 1.23266e+04 3.79551e+01 4.90634e+01 -9.11172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45620e+04 -1.52062e+04 -1.25585e+05 3.13776e+04 -9.42071e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 2.80700e+01 1.92863e-04 DD step 20236499 load imb.: force 17.9% Step Time Lambda 20236500 404730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00407e+03 1.22659e+04 2.69670e+01 6.95230e+01 -9.12077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49870e+04 -1.52573e+04 -1.26086e+05 3.07502e+04 -9.53353e+04 Temperature Pressure (bar) Constr. rmsd 2.94141e+02 3.10747e+01 1.88335e-04 DD step 20236999 load imb.: force 18.6% Step Time Lambda 20237000 404740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95524e+03 1.23264e+04 1.89306e+01 5.35010e+01 -9.14965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48055e+04 -1.53328e+04 -1.26281e+05 3.10990e+04 -9.51817e+04 Temperature Pressure (bar) Constr. rmsd 2.97477e+02 -8.58242e+01 1.99632e-04 DD step 20237499 load imb.: force 22.2% Step Time Lambda 20237500 404750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30622e+03 1.25295e+04 2.84686e+01 6.75304e+01 -9.08813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53639e+04 -1.55275e+04 -1.25841e+05 3.14806e+04 -9.43604e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 -5.17819e+00 1.92934e-04 DD step 20237999 load imb.: force 19.1% Step Time Lambda 20238000 404760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09926e+03 1.23313e+04 2.77105e+01 5.21554e+01 -9.13509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48529e+04 -1.53624e+04 -1.26056e+05 3.11112e+04 -9.49446e+04 Temperature Pressure (bar) Constr. rmsd 2.97594e+02 1.61030e+01 1.91730e-04 DD step 20238499 load imb.: force 18.6% Step Time Lambda 20238500 404770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96998e+03 1.22892e+04 3.61955e+01 5.44783e+01 -9.15646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52409e+04 -1.54350e+04 -1.26891e+05 3.13805e+04 -9.55101e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 -1.20035e+00 1.88069e-04 DD step 20238999 load imb.: force 18.9% Step Time Lambda 20239000 404780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17965e+03 1.22924e+04 2.15996e+01 5.73936e+01 -9.13591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43546e+04 -1.52797e+04 -1.25442e+05 3.14630e+04 -9.39794e+04 Temperature Pressure (bar) Constr. rmsd 3.00959e+02 4.11439e+01 2.03727e-04 DD step 20239499 load imb.: force 19.7% Step Time Lambda 20239500 404790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91623e+03 1.22142e+04 3.56752e+01 4.72246e+01 -9.09539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47200e+04 -1.52643e+04 -1.25725e+05 3.16981e+04 -9.40269e+04 Temperature Pressure (bar) Constr. rmsd 3.03208e+02 6.04705e+01 2.11798e-04 DD step 20239999 load imb.: force 17.6% Step Time Lambda 20240000 404800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01668e+03 1.21713e+04 2.80833e+01 6.50674e+01 -9.14549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46826e+04 -1.50967e+04 -1.25953e+05 3.07598e+04 -9.51933e+04 Temperature Pressure (bar) Constr. rmsd 2.94232e+02 1.08602e+01 1.95548e-04 DD step 20240499 load imb.: force 18.0% Step Time Lambda 20240500 404810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23239e+03 1.24514e+04 3.90826e+01 4.30756e+01 -9.07906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49150e+04 -1.52843e+04 -1.25224e+05 3.08378e+04 -9.43861e+04 Temperature Pressure (bar) Constr. rmsd 2.94979e+02 -1.00944e+01 1.82287e-04 DD step 20240999 load imb.: force 20.6% Step Time Lambda 20241000 404820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09198e+03 1.24433e+04 3.72601e+01 5.89419e+01 -9.04708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48626e+04 -1.51605e+04 -1.24862e+05 3.14060e+04 -9.34564e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 5.95072e+01 2.08836e-04 DD step 20241499 load imb.: force 17.3% Step Time Lambda 20241500 404830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24812e+03 1.22022e+04 3.81358e+01 4.72428e+01 -9.11980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41093e+04 -1.52967e+04 -1.25068e+05 3.10941e+04 -9.39742e+04 Temperature Pressure (bar) Constr. rmsd 2.97430e+02 -1.03056e+02 2.08478e-04 DD step 20241999 load imb.: force 21.7% Step Time Lambda 20242000 404840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16808e+03 1.20568e+04 2.39795e+01 5.95493e+01 -9.12662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43867e+04 -1.53094e+04 -1.25654e+05 3.12246e+04 -9.44293e+04 Temperature Pressure (bar) Constr. rmsd 2.98679e+02 7.97290e+00 1.86109e-04 DD step 20242499 load imb.: force 16.2% Step Time Lambda 20242500 404850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05448e+03 1.22980e+04 3.37650e+01 6.39664e+01 -9.09200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52673e+04 -1.53018e+04 -1.26039e+05 3.15141e+04 -9.45248e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 8.78961e+01 2.05752e-04 DD step 20242999 load imb.: force 18.9% Step Time Lambda 20243000 404860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99334e+03 1.21478e+04 2.32761e+01 9.48728e+01 -9.08026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50958e+04 -1.52507e+04 -1.25890e+05 3.14159e+04 -9.44739e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 4.21083e+01 2.06153e-04 DD step 20243499 load imb.: force 18.2% Step Time Lambda 20243500 404870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09839e+03 1.20682e+04 2.77787e+01 6.96777e+01 -9.15476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36107e+04 -1.51812e+04 -1.25075e+05 3.12416e+04 -9.38339e+04 Temperature Pressure (bar) Constr. rmsd 2.98841e+02 -9.68115e+00 1.90006e-04 DD step 20243999 load imb.: force 22.2% Step Time Lambda 20244000 404880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01363e+03 1.23577e+04 4.80774e+01 4.65927e+01 -9.12492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.53941e+04 -1.26032e+05 3.05895e+04 -9.54423e+04 Temperature Pressure (bar) Constr. rmsd 2.92604e+02 -7.00919e+01 1.88142e-04 DD step 20244499 load imb.: force 20.0% Step Time Lambda 20244500 404890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21619e+03 1.21177e+04 2.50004e+01 4.89260e+01 -9.13685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38964e+04 -1.52161e+04 -1.25073e+05 3.11294e+04 -9.39437e+04 Temperature Pressure (bar) Constr. rmsd 2.97768e+02 5.30878e+01 2.00718e-04 DD step 20244999 load imb.: force 18.3% Step Time Lambda 20245000 404900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93900e+03 1.25297e+04 1.87136e+01 7.96236e+01 -9.07089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49031e+04 -1.54307e+04 -1.25476e+05 3.12457e+04 -9.42298e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 -3.56744e+01 1.92776e-04 DD step 20245499 load imb.: force 17.9% Step Time Lambda 20245500 404910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99503e+03 1.21226e+04 2.33569e+01 5.16100e+01 -9.10965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44624e+04 -1.51753e+04 -1.25542e+05 3.15834e+04 -9.39581e+04 Temperature Pressure (bar) Constr. rmsd 3.02111e+02 -2.29660e+01 2.17904e-04 DD step 20245999 load imb.: force 21.5% Step Time Lambda 20246000 404920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05419e+03 1.22433e+04 2.21566e+01 6.62645e+01 -9.16203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41534e+04 -1.52549e+04 -1.25643e+05 3.12733e+04 -9.43694e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 -3.66757e+01 1.92422e-04 DD step 20246499 load imb.: force 19.7% Step Time Lambda 20246500 404930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12971e+03 1.20896e+04 3.26160e+01 6.23648e+01 -9.08436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44970e+04 -1.51857e+04 -1.25212e+05 3.14993e+04 -9.37128e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 1.76694e+01 1.93166e-04 DD step 20246999 load imb.: force 18.7% Step Time Lambda 20247000 404940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06028e+03 1.21571e+04 2.60295e+01 5.08916e+01 -9.06852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45506e+04 -1.52838e+04 -1.25225e+05 3.14006e+04 -9.38247e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 -8.37142e+01 2.04642e-04 DD step 20247499 load imb.: force 17.5% Step Time Lambda 20247500 404950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13373e+03 1.23550e+04 2.58024e+01 8.20690e+01 -9.06421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51013e+04 -1.53282e+04 -1.25475e+05 3.10309e+04 -9.44442e+04 Temperature Pressure (bar) Constr. rmsd 2.96826e+02 3.21330e+01 1.94216e-04 DD step 20247999 load imb.: force 20.5% Step Time Lambda 20248000 404960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09728e+03 1.21444e+04 2.64272e+01 5.24538e+01 -9.10333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41620e+04 -1.52310e+04 -1.25106e+05 3.12583e+04 -9.38475e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 -1.24420e+02 2.05708e-04 DD step 20248499 load imb.: force 19.0% Step Time Lambda 20248500 404970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07449e+03 1.22800e+04 2.48421e+01 3.89941e+01 -9.09405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47876e+04 -1.52092e+04 -1.25519e+05 3.14457e+04 -9.40733e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 5.17641e+01 1.96903e-04 DD step 20248999 load imb.: force 20.5% Step Time Lambda 20249000 404980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13822e+03 1.21090e+04 1.99431e+01 5.88182e+01 -9.13719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47593e+04 -1.53101e+04 -1.26115e+05 3.09459e+04 -9.51695e+04 Temperature Pressure (bar) Constr. rmsd 2.96012e+02 1.32072e+01 1.99307e-04 DD step 20249499 load imb.: force 17.7% Step Time Lambda 20249500 404990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01335e+03 1.23340e+04 2.90057e+01 7.48184e+01 -9.05916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49072e+04 -1.52999e+04 -1.25348e+05 3.15187e+04 -9.38289e+04 Temperature Pressure (bar) Constr. rmsd 3.01491e+02 -1.04216e+02 1.96400e-04 DD step 20249999 load imb.: force 21.7% Step Time Lambda 20250000 405000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16827e+03 1.22824e+04 1.76432e+01 5.96536e+01 -9.15398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47046e+04 -1.52306e+04 -1.25947e+05 3.12749e+04 -9.46721e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 7.35268e+00 1.89792e-04 DD step 20250499 load imb.: force 20.9% Step Time Lambda 20250500 405010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00137e+03 1.22828e+04 1.93295e+01 8.29861e+01 -9.06913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43319e+04 -1.51695e+04 -1.24806e+05 3.19065e+04 -9.28997e+04 Temperature Pressure (bar) Constr. rmsd 3.05202e+02 -2.78740e+00 1.96938e-04 DD step 20250999 load imb.: force 17.8% Step Time Lambda 20251000 405020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12712e+03 1.21322e+04 4.04092e+01 7.35578e+01 -9.15049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39873e+04 -1.51029e+04 -1.25222e+05 3.11235e+04 -9.40984e+04 Temperature Pressure (bar) Constr. rmsd 2.97711e+02 -3.00692e+01 2.08568e-04 DD step 20251499 load imb.: force 18.7% Step Time Lambda 20251500 405030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30512e+03 1.22692e+04 3.50234e+01 5.46190e+01 -9.06384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49476e+04 -1.52497e+04 -1.25172e+05 3.08837e+04 -9.42880e+04 Temperature Pressure (bar) Constr. rmsd 2.95418e+02 3.30243e+01 1.94398e-04 DD step 20251999 load imb.: force 19.8% Step Time Lambda 20252000 405040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21125e+03 1.21600e+04 3.89657e+01 6.93911e+01 -9.14098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44447e+04 -1.52337e+04 -1.25609e+05 3.13699e+04 -9.42388e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 -9.49725e+01 1.89382e-04 DD step 20252499 load imb.: force 18.2% Step Time Lambda 20252500 405050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13948e+03 1.22554e+04 2.61347e+01 7.40872e+01 -9.10585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48735e+04 -1.51579e+04 -1.25595e+05 3.11499e+04 -9.44450e+04 Temperature Pressure (bar) Constr. rmsd 2.97964e+02 4.39981e+01 1.88083e-04 DD step 20252999 load imb.: force 20.1% Step Time Lambda 20253000 405060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19098e+03 1.23665e+04 1.71705e+01 4.41925e+01 -9.10727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43428e+04 -1.53170e+04 -1.25114e+05 3.14195e+04 -9.36940e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 7.40165e+00 1.97805e-04 DD step 20253499 load imb.: force 17.7% Step Time Lambda 20253500 405070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89999e+03 1.23038e+04 4.10682e+01 6.02857e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45781e+04 -1.51698e+04 -1.25600e+05 3.12133e+04 -9.43863e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 6.35628e+01 1.89868e-04 DD step 20253999 load imb.: force 19.4% Step Time Lambda 20254000 405080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06751e+03 1.22539e+04 4.32076e+01 5.33399e+01 -9.09557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49550e+04 -1.52795e+04 -1.25772e+05 3.12040e+04 -9.45682e+04 Temperature Pressure (bar) Constr. rmsd 2.98481e+02 7.60993e+01 1.86454e-04 DD step 20254499 load imb.: force 18.7% Step Time Lambda 20254500 405090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11536e+03 1.22571e+04 3.25192e+01 7.76485e+01 -9.12759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44019e+04 -1.52892e+04 -1.25484e+05 3.15058e+04 -9.39786e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 -6.54910e+01 1.93100e-04 DD step 20254999 load imb.: force 19.4% Step Time Lambda 20255000 405100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09826e+03 1.22208e+04 4.00700e+01 6.40064e+01 -9.12040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51082e+04 -1.51845e+04 -1.26074e+05 3.13802e+04 -9.46933e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 3.49127e+01 1.92272e-04 DD step 20255499 load imb.: force 17.9% Step Time Lambda 20255500 405110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14318e+03 1.21578e+04 2.80635e+01 6.28935e+01 -9.19069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44025e+04 -1.51157e+04 -1.26033e+05 3.12423e+04 -9.47908e+04 Temperature Pressure (bar) Constr. rmsd 2.98848e+02 2.03065e+01 1.92425e-04 DD step 20255999 load imb.: force 16.5% Step Time Lambda 20256000 405120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05076e+03 1.25439e+04 1.89576e+01 6.41989e+01 -9.10755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48523e+04 -1.54394e+04 -1.25689e+05 3.11136e+04 -9.45758e+04 Temperature Pressure (bar) Constr. rmsd 2.97617e+02 -3.73444e+01 2.02012e-04 DD step 20256499 load imb.: force 22.5% Step Time Lambda 20256500 405130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04407e+03 1.23705e+04 3.15850e+01 6.40051e+01 -9.12010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49720e+04 -1.52606e+04 -1.25924e+05 3.16297e+04 -9.42938e+04 Temperature Pressure (bar) Constr. rmsd 3.02554e+02 3.71954e+01 1.86727e-04 DD step 20256999 load imb.: force 19.2% Step Time Lambda 20257000 405140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14096e+03 1.25149e+04 3.72043e+01 7.41867e+01 -9.08593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54844e+04 -1.54460e+04 -1.26022e+05 3.12739e+04 -9.47485e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 4.74772e+01 2.05624e-04 DD step 20257499 load imb.: force 20.2% Step Time Lambda 20257500 405150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20193e+03 1.21507e+04 1.30542e+01 3.93361e+01 -9.12686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50280e+04 -1.51942e+04 -1.26086e+05 3.12631e+04 -9.48226e+04 Temperature Pressure (bar) Constr. rmsd 2.99047e+02 -1.65111e+01 1.93243e-04 DD step 20257999 load imb.: force 18.6% Step Time Lambda 20258000 405160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08237e+03 1.21483e+04 3.65396e+01 7.11199e+01 -9.15996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48393e+04 -1.52000e+04 -1.26301e+05 3.09058e+04 -9.53948e+04 Temperature Pressure (bar) Constr. rmsd 2.95629e+02 2.56735e+01 1.85898e-04 DD step 20258499 load imb.: force 20.3% Step Time Lambda 20258500 405170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00750e+03 1.24397e+04 1.54805e+01 6.91340e+01 -9.10305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50196e+04 -1.52474e+04 -1.25766e+05 3.11837e+04 -9.45820e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 1.03612e+01 1.90928e-04 DD step 20258999 load imb.: force 22.9% Step Time Lambda 20259000 405180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06430e+03 1.23599e+04 4.32741e+01 6.27381e+01 -9.10627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45906e+04 -1.52848e+04 -1.25408e+05 3.13138e+04 -9.40940e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 -1.36268e+02 1.94987e-04 DD step 20259499 load imb.: force 18.9% Step Time Lambda 20259500 405190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95886e+03 1.22607e+04 2.45990e+01 5.27362e+01 -9.06600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41161e+04 -1.51629e+04 -1.24642e+05 3.16477e+04 -9.29944e+04 Temperature Pressure (bar) Constr. rmsd 3.02725e+02 -5.14155e+01 1.96727e-04 DD step 20259999 load imb.: force 17.6% Step Time Lambda 20260000 405200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28258e+03 1.22226e+04 2.37322e+01 6.50445e+01 -9.13372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46773e+04 -1.53142e+04 -1.25735e+05 3.16496e+04 -9.40851e+04 Temperature Pressure (bar) Constr. rmsd 3.02744e+02 -7.01916e+01 2.00567e-04 DD step 20260499 load imb.: force 21.4% Step Time Lambda 20260500 405210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20087e+03 1.20737e+04 2.83644e+01 7.57439e+01 -9.13818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45165e+04 -1.52103e+04 -1.25730e+05 3.04724e+04 -9.52575e+04 Temperature Pressure (bar) Constr. rmsd 2.91483e+02 -1.18579e+01 1.91750e-04 DD step 20260999 load imb.: force 16.3% Step Time Lambda 20261000 405220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98636e+03 1.22213e+04 2.60846e+01 5.35893e+01 -9.10550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50304e+04 -1.51387e+04 -1.25937e+05 3.12610e+04 -9.46757e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 3.73612e+01 1.91052e-04 DD step 20261499 load imb.: force 19.4% Step Time Lambda 20261500 405230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33725e+03 1.22008e+04 3.89880e+01 5.46352e+01 -9.20800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46109e+04 -1.53863e+04 -1.26445e+05 3.13782e+04 -9.50673e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 4.16908e+01 2.01424e-04 DD step 20261999 load imb.: force 19.9% Step Time Lambda 20262000 405240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19652e+03 1.23307e+04 2.81345e+01 5.77439e+01 -9.12708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50908e+04 -1.53621e+04 -1.26111e+05 3.12275e+04 -9.48830e+04 Temperature Pressure (bar) Constr. rmsd 2.98707e+02 6.02117e+01 1.97554e-04 DD step 20262499 load imb.: force 19.6% Step Time Lambda 20262500 405250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12806e+03 1.20925e+04 4.59787e+01 5.82065e+01 -9.12601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36712e+04 -1.51545e+04 -1.24761e+05 3.18006e+04 -9.29604e+04 Temperature Pressure (bar) Constr. rmsd 3.04188e+02 -7.18005e+01 1.91827e-04 DD step 20262999 load imb.: force 18.4% Step Time Lambda 20263000 405260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07615e+03 1.23403e+04 3.43554e+01 6.01901e+01 -9.11670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52409e+04 -1.53459e+04 -1.26243e+05 3.10219e+04 -9.52209e+04 Temperature Pressure (bar) Constr. rmsd 2.96739e+02 -5.60497e+01 2.00620e-04 DD step 20263499 load imb.: force 22.2% Step Time Lambda 20263500 405270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02696e+03 1.22920e+04 3.64233e+01 5.55216e+01 -9.11541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49496e+04 -1.52511e+04 -1.25944e+05 3.19474e+04 -9.39966e+04 Temperature Pressure (bar) Constr. rmsd 3.05592e+02 6.18999e+01 2.01239e-04 DD step 20263999 load imb.: force 18.5% Step Time Lambda 20264000 405280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10623e+03 1.23313e+04 2.20066e+01 6.34947e+01 -9.15762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47112e+04 -1.52685e+04 -1.26033e+05 3.16691e+04 -9.43638e+04 Temperature Pressure (bar) Constr. rmsd 3.02931e+02 2.91206e+01 2.00985e-04 DD step 20264499 load imb.: force 17.7% Step Time Lambda 20264500 405290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29242e+03 1.22695e+04 4.55658e+01 6.76840e+01 -9.09098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42865e+04 -1.53278e+04 -1.24849e+05 3.16977e+04 -9.31512e+04 Temperature Pressure (bar) Constr. rmsd 3.03204e+02 -2.47863e+00 2.08035e-04 DD step 20264999 load imb.: force 20.0% Step Time Lambda 20265000 405300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00539e+03 1.23742e+04 4.01156e+01 6.10141e+01 -9.10092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51330e+04 -1.53583e+04 -1.26020e+05 3.14468e+04 -9.45730e+04 Temperature Pressure (bar) Constr. rmsd 3.00804e+02 -3.19545e+00 2.01478e-04 DD step 20265499 load imb.: force 20.7% Step Time Lambda 20265500 405310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08945e+03 1.21387e+04 2.68854e+01 5.56781e+01 -9.12223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50417e+04 -1.53061e+04 -1.26259e+05 3.13180e+04 -9.49414e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 5.69548e+01 1.93382e-04 DD step 20265999 load imb.: force 17.2% Step Time Lambda 20266000 405320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12643e+03 1.23168e+04 3.46977e+01 5.90065e+01 -9.13079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46338e+04 -1.53310e+04 -1.25736e+05 3.13201e+04 -9.44157e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 -4.94313e+01 1.95167e-04 DD step 20266499 load imb.: force 18.1% Step Time Lambda 20266500 405330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93624e+03 1.23189e+04 2.77326e+01 4.75782e+01 -9.06215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53294e+04 -1.52385e+04 -1.25859e+05 3.14614e+04 -9.43977e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 -1.40013e+01 1.95131e-04 DD step 20266999 load imb.: force 18.8% Step Time Lambda 20267000 405340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14441e+03 1.19970e+04 2.22831e+01 6.90539e+01 -9.15460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47839e+04 -1.52526e+04 -1.26350e+05 3.17385e+04 -9.46111e+04 Temperature Pressure (bar) Constr. rmsd 3.03595e+02 2.12425e+01 2.14383e-04 DD step 20267499 load imb.: force 18.4% Step Time Lambda 20267500 405350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22155e+03 1.22316e+04 3.41514e+01 6.99795e+01 -9.14283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47686e+04 -1.52410e+04 -1.25881e+05 3.17131e+04 -9.41675e+04 Temperature Pressure (bar) Constr. rmsd 3.03351e+02 3.89595e+01 1.90124e-04 DD step 20267999 load imb.: force 16.1% Step Time Lambda 20268000 405360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00332e+03 1.20507e+04 1.35848e+01 5.70472e+01 -9.05265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44052e+04 -1.51536e+04 -1.24961e+05 3.14377e+04 -9.35230e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 -9.08287e+00 1.89534e-04 DD step 20268499 load imb.: force 20.0% Step Time Lambda 20268500 405370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10673e+03 1.21401e+04 1.81274e+01 5.62928e+01 -9.09696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41480e+04 -1.52083e+04 -1.25005e+05 3.11737e+04 -9.38311e+04 Temperature Pressure (bar) Constr. rmsd 2.98191e+02 5.17955e+01 1.98684e-04 DD step 20268999 load imb.: force 18.5% Step Time Lambda 20269000 405380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23336e+03 1.22250e+04 3.08920e+01 5.04963e+01 -9.15394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43448e+04 -1.53308e+04 -1.25675e+05 3.13383e+04 -9.43369e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 3.13915e+01 1.97863e-04 DD step 20269499 load imb.: force 21.6% Step Time Lambda 20269500 405390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02163e+03 1.19431e+04 2.56462e+01 7.30753e+01 -9.14910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46041e+04 -1.52265e+04 -1.26258e+05 3.14598e+04 -9.47983e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 7.38973e+01 1.93682e-04 DD step 20269999 load imb.: force 21.8% Step Time Lambda 20270000 405400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23825e+03 1.22827e+04 3.53992e+01 6.52497e+01 -9.12508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50327e+04 -1.54442e+04 -1.26106e+05 3.15565e+04 -9.45496e+04 Temperature Pressure (bar) Constr. rmsd 3.01853e+02 -1.28284e+01 1.96725e-04 DD step 20270499 load imb.: force 18.7% Step Time Lambda 20270500 405410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99529e+03 1.22387e+04 1.92063e+01 5.83319e+01 -9.10852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48907e+04 -1.53003e+04 -1.25965e+05 3.14054e+04 -9.45592e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 5.52326e+01 1.95601e-04 DD step 20270999 load imb.: force 18.6% Step Time Lambda 20271000 405420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13034e+03 1.20869e+04 2.65155e+01 5.06667e+01 -9.09155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47075e+04 -1.53190e+04 -1.25648e+05 3.07407e+04 -9.49069e+04 Temperature Pressure (bar) Constr. rmsd 2.94050e+02 5.55404e+01 1.93870e-04 DD step 20271499 load imb.: force 17.4% Step Time Lambda 20271500 405430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98097e+03 1.21410e+04 3.31727e+01 5.74420e+01 -9.09736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40535e+04 -1.51686e+04 -1.24983e+05 3.18183e+04 -9.31648e+04 Temperature Pressure (bar) Constr. rmsd 3.04358e+02 2.58032e+01 1.92811e-04 DD step 20271999 load imb.: force 18.1% Step Time Lambda 20272000 405440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09270e+03 1.20284e+04 5.11018e+01 6.27839e+01 -9.09585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42265e+04 -1.50801e+04 -1.25030e+05 3.17274e+04 -9.33027e+04 Temperature Pressure (bar) Constr. rmsd 3.03488e+02 5.97699e+01 1.93731e-04 DD step 20272499 load imb.: force 20.6% Step Time Lambda 20272500 405450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06858e+03 1.21900e+04 2.87976e+01 6.71601e+01 -9.15008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47654e+04 -1.53256e+04 -1.26237e+05 3.16524e+04 -9.45848e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 7.35222e+00 2.09254e-04 DD step 20272999 load imb.: force 22.1% Step Time Lambda 20273000 405460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18755e+03 1.22310e+04 2.82031e+01 6.42142e+01 -9.11369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50134e+04 -1.52390e+04 -1.25878e+05 3.12533e+04 -9.46250e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 1.77702e+01 2.02319e-04 DD step 20273499 load imb.: force 23.0% Step Time Lambda 20273500 405470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02168e+03 1.23147e+04 1.59042e+01 6.42789e+01 -9.18284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47363e+04 -1.52110e+04 -1.26359e+05 3.17899e+04 -9.45693e+04 Temperature Pressure (bar) Constr. rmsd 3.04086e+02 -6.86051e+01 1.91270e-04 DD step 20273999 load imb.: force 22.2% Step Time Lambda 20274000 405480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18808e+03 1.22246e+04 4.51633e+01 4.03815e+01 -9.14618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47581e+04 -1.51394e+04 -1.25861e+05 3.13014e+04 -9.45597e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 7.64271e+01 2.00208e-04 DD step 20274499 load imb.: force 21.0% Step Time Lambda 20274500 405490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07416e+03 1.21290e+04 4.60494e+01 5.87300e+01 -9.15684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43562e+04 -1.52238e+04 -1.25840e+05 3.15084e+04 -9.43320e+04 Temperature Pressure (bar) Constr. rmsd 3.01394e+02 -1.31456e+02 1.86840e-04 DD step 20274999 load imb.: force 23.6% Step Time Lambda 20275000 405500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90534e+03 1.21742e+04 2.76285e+01 5.10911e+01 -9.10764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45580e+04 -1.51449e+04 -1.25621e+05 3.18933e+04 -9.37278e+04 Temperature Pressure (bar) Constr. rmsd 3.05075e+02 -8.65319e+01 2.11872e-04 DD step 20275499 load imb.: force 19.1% Step Time Lambda 20275500 405510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00871e+03 1.21782e+04 2.57663e+01 5.74430e+01 -9.18033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40697e+04 -1.51574e+04 -1.25760e+05 3.16320e+04 -9.41283e+04 Temperature Pressure (bar) Constr. rmsd 3.02575e+02 2.33343e+01 2.05032e-04 DD step 20275999 load imb.: force 22.1% Step Time Lambda 20276000 405520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15638e+03 1.24330e+04 1.97151e+01 5.56330e+01 -9.10171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51829e+04 -1.54432e+04 -1.25978e+05 3.16300e+04 -9.43485e+04 Temperature Pressure (bar) Constr. rmsd 3.02556e+02 5.12707e+01 2.04665e-04 DD step 20276499 load imb.: force 18.4% Step Time Lambda 20276500 405530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15808e+03 1.22019e+04 3.65932e+01 7.75320e+01 -9.09091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48413e+04 -1.51622e+04 -1.25439e+05 3.16455e+04 -9.37930e+04 Temperature Pressure (bar) Constr. rmsd 3.02705e+02 4.43504e+01 2.02489e-04 DD step 20276999 load imb.: force 17.2% Step Time Lambda 20277000 405540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94108e+03 1.22627e+04 1.07389e+01 6.02032e+01 -9.12800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46459e+04 -1.53782e+04 -1.26029e+05 3.13502e+04 -9.46792e+04 Temperature Pressure (bar) Constr. rmsd 2.99880e+02 1.47268e+01 2.03183e-04 DD step 20277499 load imb.: force 17.0% Step Time Lambda 20277500 405550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09569e+03 1.23722e+04 2.46227e+01 4.59469e+01 -9.13469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52359e+04 -1.54695e+04 -1.26514e+05 3.11238e+04 -9.53900e+04 Temperature Pressure (bar) Constr. rmsd 2.97714e+02 -8.19666e+01 1.95509e-04 DD step 20277999 load imb.: force 19.4% Step Time Lambda 20278000 405560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06579e+03 1.21880e+04 3.00749e+01 5.38032e+01 -9.12255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46515e+04 -1.52751e+04 -1.25814e+05 3.11896e+04 -9.46248e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 -6.03594e+00 1.95710e-04 DD step 20278499 load imb.: force 21.5% Step Time Lambda 20278500 405570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05214e+03 1.20510e+04 3.32018e+01 7.18764e+01 -9.07910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42988e+04 -1.50938e+04 -1.24975e+05 3.14146e+04 -9.35607e+04 Temperature Pressure (bar) Constr. rmsd 3.00496e+02 -4.18324e+01 1.99777e-04 DD step 20278999 load imb.: force 19.8% Step Time Lambda 20279000 405580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02018e+03 1.26106e+04 3.54805e+01 6.86896e+01 -9.04668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58416e+04 -1.54093e+04 -1.25983e+05 3.15847e+04 -9.43980e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 8.60788e+01 2.09638e-04 DD step 20279499 load imb.: force 21.1% Step Time Lambda 20279500 405590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97676e+03 1.23777e+04 2.69720e+01 5.93116e+01 -9.07858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51199e+04 -1.52282e+04 -1.25693e+05 3.18939e+04 -9.37992e+04 Temperature Pressure (bar) Constr. rmsd 3.05081e+02 -3.19532e+01 1.99714e-04 DD step 20279999 load imb.: force 19.9% Step Time Lambda 20280000 405600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11902e+03 1.23362e+04 2.38639e+01 6.13666e+01 -9.12484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47673e+04 -1.53238e+04 -1.25799e+05 3.21761e+04 -9.36230e+04 Temperature Pressure (bar) Constr. rmsd 3.07780e+02 6.44038e+01 2.08086e-04 DD step 20280499 load imb.: force 20.6% Step Time Lambda 20280500 405610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23265e+03 1.22770e+04 2.02514e+01 5.59698e+01 -9.10245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49701e+04 -1.52235e+04 -1.25632e+05 3.12181e+04 -9.44142e+04 Temperature Pressure (bar) Constr. rmsd 2.98617e+02 1.12333e+01 1.95932e-04 DD step 20280999 load imb.: force 19.1% Step Time Lambda 20281000 405620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99219e+03 1.23869e+04 2.54207e+01 7.49176e+01 -9.09932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50294e+04 -1.51731e+04 -1.25716e+05 3.14712e+04 -9.42451e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 1.06220e+02 1.94873e-04 Writing checkpoint, step 20281065 at Fri Nov 28 02:47:35 2014 DD step 20281499 load imb.: force 17.2% Step Time Lambda 20281500 405630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08041e+03 1.22846e+04 2.35053e+01 5.92830e+01 -9.04156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55171e+04 -1.54169e+04 -1.25902e+05 3.15054e+04 -9.43964e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 1.71551e+02 2.06159e-04 DD step 20281999 load imb.: force 21.7% Step Time Lambda 20282000 405640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92253e+03 1.26936e+04 4.81373e+01 5.24119e+01 -9.08657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50188e+04 -1.54220e+04 -1.25590e+05 3.13171e+04 -9.42728e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 -9.62477e+01 2.18924e-04 DD step 20282499 load imb.: force 16.9% Step Time Lambda 20282500 405650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90640e+03 1.21663e+04 3.18215e+01 7.25158e+01 -9.12294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42204e+04 -1.51306e+04 -1.25403e+05 3.13860e+04 -9.40174e+04 Temperature Pressure (bar) Constr. rmsd 3.00222e+02 -4.66673e+01 2.01016e-04 DD step 20282999 load imb.: force 20.2% Step Time Lambda 20283000 405660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05147e+03 1.23884e+04 2.53270e+01 6.84607e+01 -9.11753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46564e+04 -1.51704e+04 -1.25468e+05 3.11820e+04 -9.42864e+04 Temperature Pressure (bar) Constr. rmsd 2.98271e+02 -3.59890e+01 2.08613e-04 DD step 20283499 load imb.: force 17.5% Step Time Lambda 20283500 405670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08909e+03 1.22751e+04 3.65254e+01 7.27384e+01 -9.07118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51498e+04 -1.53235e+04 -1.25712e+05 3.19104e+04 -9.38013e+04 Temperature Pressure (bar) Constr. rmsd 3.05239e+02 -5.15540e+01 2.19758e-04 DD step 20283999 load imb.: force 19.0% Step Time Lambda 20284000 405680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16661e+03 1.23241e+04 4.06089e+01 7.06546e+01 -9.08709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48255e+04 -1.54182e+04 -1.25513e+05 3.10511e+04 -9.44614e+04 Temperature Pressure (bar) Constr. rmsd 2.97019e+02 2.74547e+01 1.93053e-04 DD step 20284499 load imb.: force 18.6% Step Time Lambda 20284500 405690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17506e+03 1.21221e+04 2.44681e+01 5.33087e+01 -9.10275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39486e+04 -1.50964e+04 -1.24698e+05 3.17206e+04 -9.29769e+04 Temperature Pressure (bar) Constr. rmsd 3.03423e+02 -9.70025e+00 1.98235e-04 DD step 20284999 load imb.: force 19.9% Step Time Lambda 20285000 405700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25698e+03 1.22491e+04 3.68073e+01 4.17046e+01 -9.09914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50632e+04 -1.51767e+04 -1.25647e+05 3.09352e+04 -9.47114e+04 Temperature Pressure (bar) Constr. rmsd 2.95910e+02 5.32611e+00 2.04184e-04 DD step 20285499 load imb.: force 19.7% Step Time Lambda 20285500 405710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04907e+03 1.21527e+04 2.47039e+01 5.43219e+01 -9.06046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48164e+04 -1.51236e+04 -1.25264e+05 3.18099e+04 -9.34540e+04 Temperature Pressure (bar) Constr. rmsd 3.04277e+02 -1.21272e+01 2.08236e-04 DD step 20285999 load imb.: force 18.8% Step Time Lambda 20286000 405720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16856e+03 1.24272e+04 4.29557e+01 5.60075e+01 -9.09762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55101e+04 -1.55472e+04 -1.26339e+05 3.15238e+04 -9.48150e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 -8.18022e+00 2.06633e-04 DD step 20286499 load imb.: force 18.8% Step Time Lambda 20286500 405730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99246e+03 1.22054e+04 3.29605e+01 5.61318e+01 -9.13945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44727e+04 -1.50944e+04 -1.25675e+05 3.14768e+04 -9.41979e+04 Temperature Pressure (bar) Constr. rmsd 3.01090e+02 1.48834e+01 1.90994e-04 DD step 20286999 load imb.: force 17.5% Step Time Lambda 20287000 405740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07178e+03 1.22218e+04 2.68354e+01 7.91711e+01 -9.08555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46539e+04 -1.53045e+04 -1.25414e+05 3.22236e+04 -9.31907e+04 Temperature Pressure (bar) Constr. rmsd 3.08235e+02 -7.88172e+01 2.02171e-04 DD step 20287499 load imb.: force 19.4% Step Time Lambda 20287500 405750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22468e+03 1.23442e+04 3.24202e+01 8.33814e+01 -9.18385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47747e+04 -1.52877e+04 -1.26216e+05 3.16259e+04 -9.45903e+04 Temperature Pressure (bar) Constr. rmsd 3.02518e+02 -7.09214e+01 1.98736e-04 DD step 20287999 load imb.: force 19.6% Step Time Lambda 20288000 405760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80731e+03 1.21599e+04 3.42475e+01 6.55232e+01 -9.08050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45629e+04 -1.51815e+04 -1.25482e+05 3.10471e+04 -9.44353e+04 Temperature Pressure (bar) Constr. rmsd 2.96981e+02 2.70640e+01 1.89500e-04 DD step 20288499 load imb.: force 20.2% Step Time Lambda 20288500 405770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90975e+03 1.20628e+04 3.32539e+01 7.60649e+01 -9.19114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44005e+04 -1.52180e+04 -1.26448e+05 3.11088e+04 -9.53393e+04 Temperature Pressure (bar) Constr. rmsd 2.97571e+02 -3.40495e+01 1.85716e-04 DD step 20288999 load imb.: force 18.3% Step Time Lambda 20289000 405780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95478e+03 1.18725e+04 3.44378e+01 5.79844e+01 -9.12395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48105e+04 -1.50346e+04 -1.26165e+05 3.12241e+04 -9.49408e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 -2.76073e+01 1.85276e-04 DD step 20289499 load imb.: force 18.0% Step Time Lambda 20289500 405790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93464e+03 1.22302e+04 5.13611e+01 8.24533e+01 -9.17831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47054e+04 -1.52913e+04 -1.26481e+05 3.09537e+04 -9.55274e+04 Temperature Pressure (bar) Constr. rmsd 2.96088e+02 -3.36555e+01 1.99026e-04 DD step 20289999 load imb.: force 21.0% Step Time Lambda 20290000 405800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03700e+03 1.24672e+04 3.61129e+01 6.06515e+01 -9.14324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49052e+04 -1.53255e+04 -1.26062e+05 3.10390e+04 -9.50232e+04 Temperature Pressure (bar) Constr. rmsd 2.96903e+02 2.24428e+01 1.90595e-04 DD step 20290499 load imb.: force 20.0% Step Time Lambda 20290500 405810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10473e+03 1.22837e+04 3.82311e+01 7.69041e+01 -9.11835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48996e+04 -1.51903e+04 -1.25770e+05 3.12108e+04 -9.45590e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 -2.53086e+01 1.89074e-04 DD step 20290999 load imb.: force 18.0% Step Time Lambda 20291000 405820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19201e+03 1.25412e+04 3.61668e+01 8.10364e+01 -9.13926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52473e+04 -1.55398e+04 -1.26329e+05 3.14661e+04 -9.48632e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 -1.00591e+01 1.96924e-04 DD step 20291499 load imb.: force 23.9% Step Time Lambda 20291500 405830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08291e+03 1.21194e+04 4.70509e+01 7.52479e+01 -9.15272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37571e+04 -1.51665e+04 -1.25126e+05 3.17856e+04 -9.33407e+04 Temperature Pressure (bar) Constr. rmsd 3.04045e+02 -4.81713e+01 1.92209e-04 DD step 20291999 load imb.: force 18.8% Step Time Lambda 20292000 405840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13945e+03 1.24871e+04 5.78983e+01 7.22237e+01 -9.10339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55029e+04 -1.55554e+04 -1.26335e+05 3.15142e+04 -9.48213e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 3.37693e+01 1.99883e-04 DD step 20292499 load imb.: force 19.8% Step Time Lambda 20292500 405850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18742e+03 1.23536e+04 3.38115e+01 5.99154e+01 -9.10640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51921e+04 -1.55362e+04 -1.26158e+05 3.12501e+04 -9.49074e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 -3.57917e+00 1.98420e-04 DD step 20292999 load imb.: force 18.9% Step Time Lambda 20293000 405860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26987e+03 1.23128e+04 1.26017e+01 7.99265e+01 -9.12219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50240e+04 -1.54241e+04 -1.25995e+05 3.13354e+04 -9.46594e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 -8.01271e+00 1.86603e-04 DD step 20293499 load imb.: force 20.0% Step Time Lambda 20293500 405870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04102e+03 1.21613e+04 3.04361e+01 5.94413e+01 -9.09267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48304e+04 -1.52886e+04 -1.25753e+05 3.13212e+04 -9.44323e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 4.62824e+01 2.02081e-04 DD step 20293999 load imb.: force 18.7% Step Time Lambda 20294000 405880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94218e+03 1.21441e+04 2.91525e+01 4.40821e+01 -9.11894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44476e+04 -1.52165e+04 -1.25694e+05 3.03952e+04 -9.52988e+04 Temperature Pressure (bar) Constr. rmsd 2.90745e+02 -5.42263e+00 1.89334e-04 DD step 20294499 load imb.: force 19.4% Step Time Lambda 20294500 405890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11969e+03 1.23940e+04 3.51474e+01 7.58400e+01 -9.10632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44508e+04 -1.53253e+04 -1.25215e+05 3.10951e+04 -9.41195e+04 Temperature Pressure (bar) Constr. rmsd 2.97440e+02 -6.21260e+01 1.95529e-04 DD step 20294999 load imb.: force 18.1% Step Time Lambda 20295000 405900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07558e+03 1.24288e+04 3.76009e+01 5.58292e+01 -9.12120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47019e+04 -1.52552e+04 -1.25571e+05 3.14903e+04 -9.40810e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 -7.83896e+01 2.00999e-04 DD step 20295499 load imb.: force 17.4% Step Time Lambda 20295500 405910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15700e+03 1.24702e+04 3.42082e+01 5.99136e+01 -9.06764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52403e+04 -1.54430e+04 -1.25638e+05 3.11644e+04 -9.44738e+04 Temperature Pressure (bar) Constr. rmsd 2.98103e+02 -1.01486e+02 1.93842e-04 DD step 20295999 load imb.: force 19.5% Step Time Lambda 20296000 405920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31141e+03 1.22699e+04 2.91992e+01 6.16983e+01 -9.12112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44447e+04 -1.54109e+04 -1.25395e+05 3.15041e+04 -9.38905e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 -1.43209e+01 1.87291e-04 DD step 20296499 load imb.: force 18.4% Step Time Lambda 20296500 405930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02766e+03 1.22779e+04 3.10331e+01 6.07288e+01 -9.06651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51285e+04 -1.53465e+04 -1.25743e+05 3.13738e+04 -9.43690e+04 Temperature Pressure (bar) Constr. rmsd 3.00106e+02 7.58509e+01 2.04034e-04 DD step 20296999 load imb.: force 19.9% Step Time Lambda 20297000 405940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08682e+03 1.24026e+04 3.68372e+01 6.44345e+01 -9.09180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47036e+04 -1.54099e+04 -1.25441e+05 3.14957e+04 -9.39451e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 -3.51903e+01 2.08420e-04 DD step 20297499 load imb.: force 22.9% Step Time Lambda 20297500 405950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98939e+03 1.19443e+04 3.92202e+01 5.79213e+01 -9.10656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40255e+04 -1.51489e+04 -1.25209e+05 3.19417e+04 -9.32675e+04 Temperature Pressure (bar) Constr. rmsd 3.05538e+02 -4.35999e+01 1.89261e-04 DD step 20297999 load imb.: force 18.9% Step Time Lambda 20298000 405960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25220e+03 1.23336e+04 2.58674e+01 5.06673e+01 -9.14667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52157e+04 -1.54836e+04 -1.26504e+05 3.16507e+04 -9.48529e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 5.65332e+00 2.02124e-04 DD step 20298499 load imb.: force 19.1% Step Time Lambda 20298500 405970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23068e+03 1.22194e+04 3.65713e+01 5.31287e+01 -9.07018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55108e+04 -1.53110e+04 -1.25984e+05 3.16002e+04 -9.43836e+04 Temperature Pressure (bar) Constr. rmsd 3.02272e+02 1.52277e+02 2.03406e-04 DD step 20298999 load imb.: force 19.9% Step Time Lambda 20299000 405980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87419e+03 1.21989e+04 2.47232e+01 5.63879e+01 -9.16314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41412e+04 -1.52198e+04 -1.25838e+05 3.13371e+04 -9.45010e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 4.84662e+01 2.09978e-04 DD step 20299499 load imb.: force 18.3% Step Time Lambda 20299500 405990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27407e+03 1.22911e+04 6.19275e+01 6.74568e+01 -9.11713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49949e+04 -1.53450e+04 -1.25817e+05 3.15887e+04 -9.42279e+04 Temperature Pressure (bar) Constr. rmsd 3.02162e+02 -4.76919e+01 1.93869e-04 DD step 20299999 load imb.: force 23.3% Step Time Lambda 20300000 406000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21637e+03 1.24076e+04 3.24448e+01 6.78689e+01 -9.07904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52262e+04 -1.54211e+04 -1.25713e+05 3.14351e+04 -9.42784e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 -1.02986e+01 2.00436e-04 DD step 20300499 load imb.: force 17.4% Step Time Lambda 20300500 406010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98902e+03 1.23606e+04 4.12295e+01 4.86693e+01 -9.08326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53466e+04 -1.53788e+04 -1.26118e+05 3.20426e+04 -9.40758e+04 Temperature Pressure (bar) Constr. rmsd 3.06503e+02 1.99494e+01 2.08091e-04 DD step 20300999 load imb.: force 22.7% Step Time Lambda 20301000 406020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05926e+03 1.22149e+04 2.93682e+01 5.62805e+01 -9.10379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49113e+04 -1.53604e+04 -1.25950e+05 3.09526e+04 -9.49972e+04 Temperature Pressure (bar) Constr. rmsd 2.96077e+02 -1.58758e+00 1.91681e-04 DD step 20301499 load imb.: force 19.7% Step Time Lambda 20301500 406030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89859e+03 1.23065e+04 2.60987e+01 8.24060e+01 -9.07314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49657e+04 -1.51309e+04 -1.25514e+05 3.19680e+04 -9.35464e+04 Temperature Pressure (bar) Constr. rmsd 3.05789e+02 8.87374e+01 2.04163e-04 DD step 20301999 load imb.: force 18.3% Step Time Lambda 20302000 406040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13192e+03 1.22146e+04 1.31511e+01 7.29674e+01 -9.11228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43885e+04 -1.52234e+04 -1.25302e+05 3.13179e+04 -9.39842e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 1.03749e+02 2.05519e-04 DD step 20302499 load imb.: force 22.1% Step Time Lambda 20302500 406050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08932e+03 1.21765e+04 2.79880e+01 5.51362e+01 -9.15658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44843e+04 -1.53578e+04 -1.26059e+05 3.13760e+04 -9.46831e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 -3.35468e+01 2.02417e-04 DD step 20302999 load imb.: force 20.7% Step Time Lambda 20303000 406060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95417e+03 1.24793e+04 2.42808e+01 5.75171e+01 -9.10795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57125e+04 -1.53595e+04 -1.26636e+05 3.15100e+04 -9.51263e+04 Temperature Pressure (bar) Constr. rmsd 3.01409e+02 6.62723e+01 1.94564e-04 DD step 20303499 load imb.: force 17.8% Step Time Lambda 20303500 406070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95608e+03 1.20180e+04 2.70330e+01 7.25173e+01 -9.09814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36908e+04 -1.50654e+04 -1.24664e+05 3.14142e+04 -9.32498e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 -8.53775e+01 2.05075e-04 DD step 20303999 load imb.: force 19.6% Step Time Lambda 20304000 406080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12781e+03 1.24136e+04 3.04685e+01 4.39562e+01 -9.14212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41377e+04 -1.52876e+04 -1.25231e+05 3.15298e+04 -9.37010e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 -1.39764e+02 1.99657e-04 DD step 20304499 load imb.: force 18.9% Step Time Lambda 20304500 406090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12734e+03 1.23507e+04 3.89013e+01 4.68880e+01 -9.07349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45471e+04 -1.53229e+04 -1.25041e+05 3.18157e+04 -9.32253e+04 Temperature Pressure (bar) Constr. rmsd 3.04332e+02 -1.68706e+01 2.00663e-04 DD step 20304999 load imb.: force 21.4% Step Time Lambda 20305000 406100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09975e+03 1.23697e+04 3.69342e+01 4.97262e+01 -9.14620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42217e+04 -1.53269e+04 -1.25454e+05 3.15475e+04 -9.39070e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 -2.40569e+01 2.07135e-04 DD step 20305499 load imb.: force 19.2% Step Time Lambda 20305500 406110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29844e+03 1.21901e+04 3.59152e+01 3.97144e+01 -9.12087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45539e+04 -1.53023e+04 -1.25501e+05 3.16240e+04 -9.38767e+04 Temperature Pressure (bar) Constr. rmsd 3.02499e+02 4.58110e+01 1.91435e-04 DD step 20305999 load imb.: force 21.5% Step Time Lambda 20306000 406120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40469e+03 1.24247e+04 2.92736e+01 6.28219e+01 -9.15375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49310e+04 -1.54839e+04 -1.26031e+05 3.15379e+04 -9.44930e+04 Temperature Pressure (bar) Constr. rmsd 3.01675e+02 -2.87807e+01 2.01281e-04 DD step 20306499 load imb.: force 19.9% Step Time Lambda 20306500 406130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27799e+03 1.23083e+04 3.72280e+01 7.96014e+01 -9.14208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49157e+04 -1.54850e+04 -1.26118e+05 3.12884e+04 -9.48300e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 -1.47281e+01 1.93522e-04 DD step 20306999 load imb.: force 21.6% Step Time Lambda 20307000 406140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08830e+03 1.21742e+04 2.74756e+01 4.53538e+01 -9.05726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40513e+04 -1.52839e+04 -1.24572e+05 3.11367e+04 -9.34358e+04 Temperature Pressure (bar) Constr. rmsd 2.97838e+02 -1.56598e+01 1.99786e-04 DD step 20307499 load imb.: force 17.9% Step Time Lambda 20307500 406150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02323e+03 1.20793e+04 2.98170e+01 7.70268e+01 -9.13302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43191e+04 -1.52942e+04 -1.25734e+05 3.09644e+04 -9.47697e+04 Temperature Pressure (bar) Constr. rmsd 2.96190e+02 7.97307e+00 2.06076e-04 DD step 20307999 load imb.: force 17.8% Step Time Lambda 20308000 406160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10106e+03 1.22714e+04 2.85793e+01 6.36414e+01 -9.11620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46447e+04 -1.52440e+04 -1.25586e+05 3.11623e+04 -9.44238e+04 Temperature Pressure (bar) Constr. rmsd 2.98082e+02 -2.17302e+01 2.11563e-04 DD step 20308499 load imb.: force 20.5% Step Time Lambda 20308500 406170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24445e+03 1.21374e+04 2.46556e+01 7.39621e+01 -9.13376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48674e+04 -1.52186e+04 -1.25943e+05 3.06517e+04 -9.52915e+04 Temperature Pressure (bar) Constr. rmsd 2.93198e+02 4.73256e+01 1.87840e-04 DD step 20308999 load imb.: force 20.0% Step Time Lambda 20309000 406180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22509e+03 1.23692e+04 3.05903e+01 6.24191e+01 -9.09215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52202e+04 -1.52914e+04 -1.25746e+05 3.13399e+04 -9.44060e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 5.66247e+01 1.96700e-04 DD step 20309499 load imb.: force 20.5% Step Time Lambda 20309500 406190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16334e+03 1.23063e+04 4.84728e+01 6.08811e+01 -9.14820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41523e+04 -1.52340e+04 -1.25289e+05 3.18713e+04 -9.34180e+04 Temperature Pressure (bar) Constr. rmsd 3.04865e+02 3.42113e+01 1.94623e-04 DD step 20309999 load imb.: force 20.5% Step Time Lambda 20310000 406200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74342e+03 1.21740e+04 3.48967e+01 8.89434e+01 -9.05913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49034e+04 -1.53039e+04 -1.25757e+05 3.11923e+04 -9.45651e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 2.13284e+01 2.05900e-04 DD step 20310499 load imb.: force 18.6% Step Time Lambda 20310500 406210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05381e+03 1.22957e+04 5.70148e+01 7.45563e+01 -9.07322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47425e+04 -1.52008e+04 -1.25194e+05 3.15561e+04 -9.36384e+04 Temperature Pressure (bar) Constr. rmsd 3.01850e+02 -1.81373e+01 1.97773e-04 DD step 20310999 load imb.: force 19.9% Step Time Lambda 20311000 406220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09980e+03 1.23115e+04 1.87484e+01 4.57683e+01 -9.09944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52553e+04 -1.52629e+04 -1.26037e+05 3.17183e+04 -9.43185e+04 Temperature Pressure (bar) Constr. rmsd 3.03401e+02 6.20095e-01 1.93829e-04 DD step 20311499 load imb.: force 19.2% Step Time Lambda 20311500 406230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94182e+03 1.21429e+04 2.02581e+01 4.39023e+01 -9.15163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44616e+04 -1.51879e+04 -1.26017e+05 3.10528e+04 -9.49641e+04 Temperature Pressure (bar) Constr. rmsd 2.97035e+02 7.78526e+01 1.98647e-04 DD step 20311999 load imb.: force 18.2% Step Time Lambda 20312000 406240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95954e+03 1.23858e+04 3.97234e+01 5.56161e+01 -9.16347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46885e+04 -1.52447e+04 -1.26127e+05 3.15274e+04 -9.45999e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -1.25436e+02 1.90354e-04 DD step 20312499 load imb.: force 21.3% Step Time Lambda 20312500 406250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94467e+03 1.22511e+04 3.23669e+01 8.25897e+01 -9.10644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46835e+04 -1.51970e+04 -1.25634e+05 3.08766e+04 -9.47576e+04 Temperature Pressure (bar) Constr. rmsd 2.95350e+02 1.75599e+01 1.88174e-04 DD step 20312999 load imb.: force 22.7% Step Time Lambda 20313000 406260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93398e+03 1.23037e+04 2.87432e+01 7.90724e+01 -9.09790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48440e+04 -1.53023e+04 -1.25780e+05 3.11270e+04 -9.46528e+04 Temperature Pressure (bar) Constr. rmsd 2.97745e+02 7.40392e+00 1.99664e-04 DD step 20313499 load imb.: force 18.8% Step Time Lambda 20313500 406270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21680e+03 1.23463e+04 3.90937e+01 7.71969e+01 -9.15418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47619e+04 -1.52524e+04 -1.25877e+05 3.17147e+04 -9.41621e+04 Temperature Pressure (bar) Constr. rmsd 3.03367e+02 -1.08594e+01 2.01062e-04 DD step 20313999 load imb.: force 22.2% Step Time Lambda 20314000 406280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02808e+03 1.23650e+04 1.97218e+01 6.93375e+01 -9.05467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48580e+04 -1.52657e+04 -1.25188e+05 3.14522e+04 -9.37360e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 -3.39375e+01 2.11454e-04 DD step 20314499 load imb.: force 18.7% Step Time Lambda 20314500 406290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92594e+03 1.24652e+04 3.76056e+01 5.20221e+01 -9.06526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48102e+04 -1.53231e+04 -1.25305e+05 3.10956e+04 -9.42096e+04 Temperature Pressure (bar) Constr. rmsd 2.97445e+02 -3.02354e+01 2.00175e-04 DD step 20314999 load imb.: force 20.7% Step Time Lambda 20315000 406300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96637e+03 1.22948e+04 2.94612e+01 6.17762e+01 -9.08109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47411e+04 -1.53040e+04 -1.25504e+05 3.13260e+04 -9.41775e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 4.54401e+01 1.97732e-04 DD step 20315499 load imb.: force 20.2% Step Time Lambda 20315500 406310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93274e+03 1.22371e+04 2.51062e+01 5.80605e+01 -9.08828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44660e+04 -1.53608e+04 -1.25457e+05 3.15182e+04 -9.39384e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 6.94230e+01 2.14201e-04 DD step 20315999 load imb.: force 20.9% Step Time Lambda 20316000 406320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06716e+03 1.21581e+04 2.22767e+01 7.42181e+01 -9.09211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44434e+04 -1.51850e+04 -1.25228e+05 3.10453e+04 -9.41825e+04 Temperature Pressure (bar) Constr. rmsd 2.96963e+02 -4.84713e+01 1.87915e-04 DD step 20316499 load imb.: force 16.7% Step Time Lambda 20316500 406330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92584e+03 1.22102e+04 3.16320e+01 6.47115e+01 -9.04639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50722e+04 -1.51461e+04 -1.25450e+05 3.15669e+04 -9.38829e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 -1.71062e+01 2.11003e-04 DD step 20316999 load imb.: force 20.1% Step Time Lambda 20317000 406340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12134e+03 1.22817e+04 4.59551e+01 4.90815e+01 -9.06838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41315e+04 -1.53119e+04 -1.24629e+05 3.12238e+04 -9.34052e+04 Temperature Pressure (bar) Constr. rmsd 2.98671e+02 -8.16741e+01 1.95463e-04 DD step 20317499 load imb.: force 20.9% Step Time Lambda 20317500 406350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08441e+03 1.21376e+04 3.57556e+01 5.05722e+01 -9.06694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48275e+04 -1.52431e+04 -1.25432e+05 3.14892e+04 -9.39424e+04 Temperature Pressure (bar) Constr. rmsd 3.01209e+02 9.13036e+01 1.93187e-04 DD step 20317999 load imb.: force 19.5% Step Time Lambda 20318000 406360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90120e+03 1.24246e+04 2.56532e+01 7.59026e+01 -9.10335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58398e+04 -1.52689e+04 -1.26715e+05 3.13805e+04 -9.53343e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 -1.18017e+01 1.99033e-04 DD step 20318499 load imb.: force 18.7% Step Time Lambda 20318500 406370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06431e+03 1.21409e+04 2.65709e+01 5.33901e+01 -9.17694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45367e+04 -1.52037e+04 -1.26225e+05 3.10952e+04 -9.51293e+04 Temperature Pressure (bar) Constr. rmsd 2.97441e+02 3.27526e+00 1.89734e-04 DD step 20318999 load imb.: force 19.3% Step Time Lambda 20319000 406380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97423e+03 1.23815e+04 3.18971e+01 7.22451e+01 -9.12440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48510e+04 -1.52329e+04 -1.25868e+05 3.14953e+04 -9.43728e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 -9.55118e+01 1.85462e-04 DD step 20319499 load imb.: force 22.4% Step Time Lambda 20319500 406390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45779e+03 1.21067e+04 3.09459e+01 5.68994e+01 -9.10696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50412e+04 -1.52635e+04 -1.25722e+05 3.17410e+04 -9.39810e+04 Temperature Pressure (bar) Constr. rmsd 3.03618e+02 3.64673e+01 2.03949e-04 DD step 20319999 load imb.: force 20.2% Step Time Lambda 20320000 406400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24234e+03 1.22968e+04 2.87343e+01 5.37337e+01 -9.11258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50535e+04 -1.53437e+04 -1.25901e+05 3.18141e+04 -9.40873e+04 Temperature Pressure (bar) Constr. rmsd 3.04318e+02 -4.06593e+00 2.09834e-04 DD step 20320499 load imb.: force 17.2% Step Time Lambda 20320500 406410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06125e+03 1.20872e+04 4.83069e+01 6.76034e+01 -9.06839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42652e+04 -1.52047e+04 -1.24889e+05 3.17710e+04 -9.31185e+04 Temperature Pressure (bar) Constr. rmsd 3.03905e+02 -9.61092e+01 2.03599e-04 DD step 20320999 load imb.: force 18.7% Step Time Lambda 20321000 406420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12753e+03 1.22825e+04 3.17406e+01 5.65568e+01 -9.08208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43680e+04 -1.52120e+04 -1.24903e+05 3.11349e+04 -9.37676e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 -2.71541e+01 1.94528e-04 DD step 20321499 load imb.: force 18.5% Step Time Lambda 20321500 406430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02909e+03 1.21836e+04 3.36407e+01 7.32861e+01 -9.13406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43284e+04 -1.53114e+04 -1.25661e+05 3.11127e+04 -9.45481e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 -1.28421e+02 1.93027e-04 DD step 20321999 load imb.: force 19.3% Step Time Lambda 20322000 406440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28338e+03 1.23281e+04 2.16716e+01 5.83953e+01 -9.16547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47803e+04 -1.52988e+04 -1.26042e+05 3.14426e+04 -9.45998e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 -3.02285e+01 1.95765e-04 DD step 20322499 load imb.: force 18.1% Step Time Lambda 20322500 406450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16022e+03 1.20232e+04 2.85271e+01 7.73942e+01 -9.06484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55028e+04 -1.53313e+04 -1.26193e+05 3.17610e+04 -9.44321e+04 Temperature Pressure (bar) Constr. rmsd 3.03810e+02 5.07524e+01 1.95150e-04 DD step 20322999 load imb.: force 19.2% Step Time Lambda 20323000 406460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14515e+03 1.23269e+04 3.50199e+01 5.51524e+01 -9.08363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58801e+04 -1.54395e+04 -1.26594e+05 3.16809e+04 -9.49129e+04 Temperature Pressure (bar) Constr. rmsd 3.03043e+02 -6.42495e+01 1.95134e-04 DD step 20323499 load imb.: force 17.5% Step Time Lambda 20323500 406470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15485e+03 1.21091e+04 2.06985e+01 9.19368e+01 -9.13709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45212e+04 -1.52670e+04 -1.25782e+05 3.13653e+04 -9.44172e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 -5.63631e+01 1.98486e-04 DD step 20323999 load imb.: force 22.8% Step Time Lambda 20324000 406480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03224e+03 1.23908e+04 4.38331e+01 6.16038e+01 -9.10058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45075e+04 -1.52139e+04 -1.25199e+05 3.14170e+04 -9.37817e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 -1.02072e+01 1.97341e-04 DD step 20324499 load imb.: force 18.7% Step Time Lambda 20324500 406490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27255e+03 1.22335e+04 3.50152e+01 6.03785e+01 -9.16874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41811e+04 -1.51543e+04 -1.25421e+05 3.13173e+04 -9.41041e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 -1.04264e+02 1.95882e-04 DD step 20324999 load imb.: force 20.3% Step Time Lambda 20325000 406500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09041e+03 1.19127e+04 2.01686e+01 5.96143e+01 -9.15998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44292e+04 -1.52038e+04 -1.26150e+05 3.11440e+04 -9.50059e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 -2.30393e+01 1.92712e-04 DD step 20325499 load imb.: force 20.2% Step Time Lambda 20325500 406510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95825e+03 1.23565e+04 3.53195e+01 5.22218e+01 -9.07494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45303e+04 -1.53051e+04 -1.25182e+05 3.13672e+04 -9.38152e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 -2.97618e+01 1.96340e-04 DD step 20325999 load imb.: force 17.9% Step Time Lambda 20326000 406520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05487e+03 1.21004e+04 2.90311e+01 7.98129e+01 -9.11733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44117e+04 -1.51839e+04 -1.25505e+05 3.15605e+04 -9.39442e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 3.05716e+01 1.91283e-04 DD step 20326499 load imb.: force 22.9% Step Time Lambda 20326500 406530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04659e+03 1.19184e+04 2.97127e+01 7.23825e+01 -9.12859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43992e+04 -1.51083e+04 -1.25726e+05 3.17080e+04 -9.40183e+04 Temperature Pressure (bar) Constr. rmsd 3.03302e+02 3.43213e+01 2.13163e-04 DD step 20326999 load imb.: force 19.0% Step Time Lambda 20327000 406540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83815e+03 1.20580e+04 3.68592e+01 4.06898e+01 -9.10724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46810e+04 -1.51229e+04 -1.25903e+05 3.13921e+04 -9.45106e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 2.38984e+01 1.85150e-04 DD step 20327499 load imb.: force 21.0% Step Time Lambda 20327500 406550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09651e+03 1.20342e+04 3.75187e+01 8.00456e+01 -9.15428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41564e+04 -1.52467e+04 -1.25698e+05 3.11562e+04 -9.45414e+04 Temperature Pressure (bar) Constr. rmsd 2.98024e+02 -1.54400e+01 1.89470e-04 DD step 20327999 load imb.: force 19.9% Step Time Lambda 20328000 406560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11282e+03 1.20113e+04 4.96916e+01 7.39380e+01 -9.06484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48777e+04 -1.52423e+04 -1.25521e+05 3.13349e+04 -9.41858e+04 Temperature Pressure (bar) Constr. rmsd 2.99734e+02 -2.03080e+01 2.00761e-04 DD step 20328499 load imb.: force 19.1% Step Time Lambda 20328500 406570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16267e+03 1.21468e+04 3.02198e+01 5.28649e+01 -9.08635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44109e+04 -1.54442e+04 -1.25326e+05 3.17009e+04 -9.36253e+04 Temperature Pressure (bar) Constr. rmsd 3.03234e+02 -2.78448e+00 1.91325e-04 DD step 20328999 load imb.: force 18.0% Step Time Lambda 20329000 406580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04417e+03 1.24330e+04 3.92380e+01 4.72782e+01 -9.10270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50231e+04 -1.54376e+04 -1.25924e+05 3.10431e+04 -9.48810e+04 Temperature Pressure (bar) Constr. rmsd 2.96942e+02 -3.80994e+01 1.86521e-04 DD step 20329499 load imb.: force 20.7% Step Time Lambda 20329500 406590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17350e+03 1.25226e+04 2.81220e+01 5.64641e+01 -9.09179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53941e+04 -1.53519e+04 -1.25883e+05 3.13787e+04 -9.45045e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 8.63824e+01 2.01142e-04 DD step 20329999 load imb.: force 25.2% Step Time Lambda 20330000 406600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19622e+03 1.21337e+04 4.30385e+01 7.34502e+01 -9.11008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46559e+04 -1.52454e+04 -1.25556e+05 3.07381e+04 -9.48176e+04 Temperature Pressure (bar) Constr. rmsd 2.94025e+02 2.39162e+01 1.93579e-04 DD step 20330499 load imb.: force 19.5% Step Time Lambda 20330500 406610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98294e+03 1.23569e+04 3.24960e+01 5.33236e+01 -9.12212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48587e+04 -1.53070e+04 -1.25961e+05 3.13559e+04 -9.46054e+04 Temperature Pressure (bar) Constr. rmsd 2.99934e+02 -4.15599e+01 2.02818e-04 DD step 20330999 load imb.: force 23.1% Step Time Lambda 20331000 406620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96725e+03 1.21102e+04 2.75798e+01 5.15524e+01 -9.11866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43852e+04 -1.51407e+04 -1.25556e+05 3.10886e+04 -9.44673e+04 Temperature Pressure (bar) Constr. rmsd 2.97378e+02 -7.90080e+01 1.93087e-04 DD step 20331499 load imb.: force 20.8% Step Time Lambda 20331500 406630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15025e+03 1.24616e+04 3.04749e+01 3.54769e+01 -9.11634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49090e+04 -1.53364e+04 -1.25731e+05 3.14564e+04 -9.42747e+04 Temperature Pressure (bar) Constr. rmsd 3.00896e+02 8.67638e+00 2.03353e-04 DD step 20331999 load imb.: force 22.4% Step Time Lambda 20332000 406640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16617e+03 1.21309e+04 2.57555e+01 5.09974e+01 -9.08130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45679e+04 -1.51524e+04 -1.25160e+05 3.16565e+04 -9.35030e+04 Temperature Pressure (bar) Constr. rmsd 3.02810e+02 -8.97567e+00 2.00928e-04 DD step 20332499 load imb.: force 19.7% Step Time Lambda 20332500 406650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29540e+03 1.23190e+04 2.16194e+01 6.97256e+01 -9.08518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48259e+04 -1.52829e+04 -1.25255e+05 3.17018e+04 -9.35530e+04 Temperature Pressure (bar) Constr. rmsd 3.03243e+02 1.21475e+01 2.05236e-04 DD step 20332999 load imb.: force 18.0% Step Time Lambda 20333000 406660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14055e+03 1.24623e+04 3.10740e+01 9.31788e+01 -9.10684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51303e+04 -1.53468e+04 -1.25818e+05 3.11421e+04 -9.46763e+04 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 5.15656e+01 1.89944e-04 DD step 20333499 load imb.: force 18.7% Step Time Lambda 20333500 406670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01109e+03 1.22513e+04 2.82109e+01 7.07623e+01 -9.05031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50852e+04 -1.52937e+04 -1.25521e+05 3.13077e+04 -9.42130e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 -1.03265e+02 1.94104e-04 DD step 20333999 load imb.: force 19.5% Step Time Lambda 20334000 406680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11537e+03 1.21404e+04 3.20680e+01 6.78471e+01 -9.11749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53261e+04 -1.51554e+04 -1.26301e+05 3.15259e+04 -9.47748e+04 Temperature Pressure (bar) Constr. rmsd 3.01560e+02 -6.82753e+01 1.92910e-04 DD step 20334499 load imb.: force 18.1% Step Time Lambda 20334500 406690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06154e+03 1.21389e+04 3.92439e+01 5.73581e+01 -9.10324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44976e+04 -1.52213e+04 -1.25454e+05 3.15265e+04 -9.39279e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 1.09510e+02 2.02343e-04 DD step 20334999 load imb.: force 19.9% Step Time Lambda 20335000 406700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14382e+03 1.21448e+04 4.12386e+01 5.91603e+01 -9.08139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49836e+04 -1.52435e+04 -1.25652e+05 3.14213e+04 -9.42306e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 2.13205e+01 1.97196e-04 DD step 20335499 load imb.: force 22.8% Step Time Lambda 20335500 406710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18097e+03 1.22974e+04 3.01434e+01 6.04496e+01 -9.07881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49481e+04 -1.52761e+04 -1.25443e+05 3.16447e+04 -9.37986e+04 Temperature Pressure (bar) Constr. rmsd 3.02697e+02 1.09586e+02 1.97862e-04 DD step 20335999 load imb.: force 20.5% Step Time Lambda 20336000 406720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03109e+03 1.20301e+04 2.50473e+01 8.25277e+01 -9.13521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48346e+04 -1.51605e+04 -1.26178e+05 3.15088e+04 -9.46695e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 1.54868e+01 1.93118e-04 DD step 20336499 load imb.: force 17.3% Step Time Lambda 20336500 406730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09387e+03 1.24021e+04 4.98951e+01 7.21469e+01 -9.14286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45383e+04 -1.54571e+04 -1.25806e+05 3.13454e+04 -9.44606e+04 Temperature Pressure (bar) Constr. rmsd 2.99834e+02 -1.23433e+02 1.77320e-04 DD step 20336999 load imb.: force 19.1% Step Time Lambda 20337000 406740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15511e+03 1.20567e+04 1.82786e+01 4.99437e+01 -9.12815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41897e+04 -1.51294e+04 -1.25321e+05 3.11077e+04 -9.42128e+04 Temperature Pressure (bar) Constr. rmsd 2.97561e+02 1.03196e+02 1.89842e-04 DD step 20337499 load imb.: force 16.9% Step Time Lambda 20337500 406750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04846e+03 1.22289e+04 4.26169e+01 5.21770e+01 -9.09386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48456e+04 -1.52910e+04 -1.25703e+05 3.14629e+04 -9.42402e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 -7.30182e+01 2.02754e-04 DD step 20337999 load imb.: force 18.4% Step Time Lambda 20338000 406760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01926e+03 1.20682e+04 2.97429e+01 6.01857e+01 -9.16951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38157e+04 -1.50627e+04 -1.25396e+05 3.15330e+04 -9.38632e+04 Temperature Pressure (bar) Constr. rmsd 3.01628e+02 -2.75314e+01 1.95273e-04 DD step 20338499 load imb.: force 19.8% Step Time Lambda 20338500 406770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02983e+03 1.22247e+04 3.16011e+01 5.53715e+01 -9.07310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53264e+04 -1.53554e+04 -1.26071e+05 3.12988e+04 -9.47725e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 -6.27983e+00 1.95744e-04 DD step 20338999 load imb.: force 23.7% Step Time Lambda 20339000 406780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26475e+03 1.21659e+04 1.67448e+01 6.63079e+01 -9.14058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46670e+04 -1.52455e+04 -1.25805e+05 3.13321e+04 -9.44724e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 -2.63625e+01 1.98118e-04 DD step 20339499 load imb.: force 21.5% Step Time Lambda 20339500 406790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95286e+03 1.24390e+04 2.86024e+01 7.70272e+01 -9.08529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54607e+04 -1.52490e+04 -1.26065e+05 3.16718e+04 -9.43933e+04 Temperature Pressure (bar) Constr. rmsd 3.02956e+02 5.83397e+00 2.06148e-04 DD step 20339999 load imb.: force 18.7% Step Time Lambda 20340000 406800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10590e+03 1.22930e+04 3.41977e+01 5.97590e+01 -9.13285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47717e+04 -1.52096e+04 -1.25817e+05 3.15389e+04 -9.42781e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 2.14671e+01 1.95075e-04 DD step 20340499 load imb.: force 16.9% Step Time Lambda 20340500 406810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97074e+03 1.21800e+04 2.51905e+01 6.52723e+01 -9.09893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46789e+04 -1.51754e+04 -1.25603e+05 3.16504e+04 -9.39521e+04 Temperature Pressure (bar) Constr. rmsd 3.02752e+02 -2.17140e+00 1.92087e-04 DD step 20340999 load imb.: force 18.7% Step Time Lambda 20341000 406820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04261e+03 1.23516e+04 3.56399e+01 5.57188e+01 -9.14712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52183e+04 -1.53779e+04 -1.26582e+05 3.16558e+04 -9.49260e+04 Temperature Pressure (bar) Constr. rmsd 3.02803e+02 2.45945e+01 2.06897e-04 DD step 20341499 load imb.: force 20.3% Step Time Lambda 20341500 406830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09690e+03 1.21428e+04 1.68548e+01 7.14400e+01 -9.12654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46344e+04 -1.51356e+04 -1.25707e+05 3.17551e+04 -9.39522e+04 Temperature Pressure (bar) Constr. rmsd 3.03753e+02 7.54174e+01 1.98883e-04 DD step 20341999 load imb.: force 17.4% Step Time Lambda 20342000 406840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99502e+03 1.22542e+04 3.02292e+01 7.91757e+01 -9.14315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50521e+04 -1.51497e+04 -1.26275e+05 3.12820e+04 -9.49927e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 4.45039e+01 1.87010e-04 DD step 20342499 load imb.: force 18.9% Step Time Lambda 20342500 406850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05159e+03 1.22447e+04 2.86160e+01 7.32982e+01 -9.17746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51173e+04 -1.52907e+04 -1.26784e+05 3.15959e+04 -9.51884e+04 Temperature Pressure (bar) Constr. rmsd 3.02230e+02 2.41663e+01 1.96046e-04 DD step 20342999 load imb.: force 17.5% Step Time Lambda 20343000 406860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81928e+03 1.20735e+04 2.87645e+01 6.31384e+01 -9.06069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47207e+04 -1.51694e+04 -1.25512e+05 3.13855e+04 -9.41268e+04 Temperature Pressure (bar) Constr. rmsd 3.00217e+02 -1.48045e+01 1.87495e-04 DD step 20343499 load imb.: force 19.9% Step Time Lambda 20343500 406870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00366e+03 1.21239e+04 3.52010e+01 7.66189e+01 -9.04461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46054e+04 -1.51536e+04 -1.24966e+05 3.16036e+04 -9.33621e+04 Temperature Pressure (bar) Constr. rmsd 3.02304e+02 6.77332e+01 1.88777e-04 DD step 20343999 load imb.: force 19.5% Step Time Lambda 20344000 406880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00146e+03 1.22671e+04 2.66712e+01 4.81307e+01 -9.11143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50841e+04 -1.53673e+04 -1.26222e+05 3.14833e+04 -9.47391e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 -1.61025e+01 1.93633e-04 DD step 20344499 load imb.: force 17.1% Step Time Lambda 20344500 406890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14504e+03 1.22729e+04 3.78581e+01 7.50732e+01 -9.15259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44427e+04 -1.52968e+04 -1.25735e+05 3.14205e+04 -9.43140e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 6.56633e+00 1.94389e-04 DD step 20344999 load imb.: force 18.4% Step Time Lambda 20345000 406900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97385e+03 1.22778e+04 2.47413e+01 5.32981e+01 -9.05827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49541e+04 -1.52708e+04 -1.25478e+05 3.15055e+04 -9.39723e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 4.23287e+01 1.92774e-04 DD step 20345499 load imb.: force 18.2% Step Time Lambda 20345500 406910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22052e+03 1.22917e+04 1.69913e+01 5.29693e+01 -9.10594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50832e+04 -1.53193e+04 -1.25880e+05 3.15983e+04 -9.42814e+04 Temperature Pressure (bar) Constr. rmsd 3.02254e+02 1.64173e+01 1.89322e-04 DD step 20345999 load imb.: force 16.7% Step Time Lambda 20346000 406920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13282e+03 1.21017e+04 3.53872e+01 6.29971e+01 -9.12252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50048e+04 -1.53194e+04 -1.26217e+05 3.10653e+04 -9.51512e+04 Temperature Pressure (bar) Constr. rmsd 2.97155e+02 2.38730e+01 2.10869e-04 DD step 20346499 load imb.: force 18.7% Step Time Lambda 20346500 406930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02317e+03 1.21487e+04 2.88805e+01 4.58499e+01 -9.10536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43205e+04 -1.51240e+04 -1.25251e+05 3.16120e+04 -9.36394e+04 Temperature Pressure (bar) Constr. rmsd 3.02385e+02 -2.92538e+01 1.95907e-04 DD step 20346999 load imb.: force 24.5% Step Time Lambda 20347000 406940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03670e+03 1.21344e+04 3.38359e+01 8.19760e+01 -9.09766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45544e+04 -1.51856e+04 -1.25430e+05 3.12493e+04 -9.41803e+04 Temperature Pressure (bar) Constr. rmsd 2.98915e+02 1.20718e+01 1.85826e-04 DD step 20347499 load imb.: force 21.7% Step Time Lambda 20347500 406950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05976e+03 1.22193e+04 2.85236e+01 5.15645e+01 -9.13670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46876e+04 -1.51570e+04 -1.25852e+05 3.15327e+04 -9.43196e+04 Temperature Pressure (bar) Constr. rmsd 3.01626e+02 1.61056e+01 1.94742e-04 DD step 20347999 load imb.: force 18.6% Step Time Lambda 20348000 406960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00482e+03 1.20860e+04 2.87520e+01 6.28181e+01 -9.14044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48520e+04 -1.51421e+04 -1.26216e+05 3.15263e+04 -9.46898e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 -3.79723e+01 1.99260e-04 DD step 20348499 load imb.: force 20.3% Step Time Lambda 20348500 406970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04729e+03 1.22395e+04 4.72998e+01 4.90341e+01 -9.16011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50820e+04 -1.51733e+04 -1.26473e+05 3.11171e+04 -9.53561e+04 Temperature Pressure (bar) Constr. rmsd 2.97650e+02 1.37802e+01 1.86605e-04 DD step 20348999 load imb.: force 17.0% Step Time Lambda 20349000 406980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03159e+03 1.22474e+04 4.60306e+01 4.75882e+01 -9.17885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41264e+04 -1.52228e+04 -1.25765e+05 3.09968e+04 -9.47683e+04 Temperature Pressure (bar) Constr. rmsd 2.96499e+02 -3.25806e+01 1.98979e-04 DD step 20349499 load imb.: force 21.4% Step Time Lambda 20349500 406990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06303e+03 1.22179e+04 2.76333e+01 5.62624e+01 -9.08053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48890e+04 -1.52538e+04 -1.25583e+05 3.11695e+04 -9.44138e+04 Temperature Pressure (bar) Constr. rmsd 2.98151e+02 -1.74749e+01 1.87032e-04 DD step 20349999 load imb.: force 19.5% Step Time Lambda 20350000 407000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15133e+03 1.23580e+04 3.12839e+01 5.85602e+01 -9.13773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50490e+04 -1.53078e+04 -1.26135e+05 3.15514e+04 -9.45835e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 6.83001e-01 1.96515e-04 DD step 20350499 load imb.: force 18.9% Step Time Lambda 20350500 407010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05071e+03 1.23956e+04 2.86551e+01 4.16103e+01 -9.14602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55497e+04 -1.52111e+04 -1.26704e+05 3.13114e+04 -9.53930e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 2.92807e+00 2.00238e-04 DD step 20350999 load imb.: force 20.0% Step Time Lambda 20351000 407020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93310e+03 1.22097e+04 3.18160e+01 5.37634e+01 -9.06392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48419e+04 -1.50977e+04 -1.25350e+05 3.15138e+04 -9.38366e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 -2.95357e+01 1.99570e-04 DD step 20351499 load imb.: force 17.3% Step Time Lambda 20351500 407030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98792e+03 1.23318e+04 2.35792e+01 8.49739e+01 -9.11718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50619e+04 -1.53087e+04 -1.26114e+05 3.12794e+04 -9.48347e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 1.13907e+01 1.94301e-04 DD step 20351999 load imb.: force 21.4% Step Time Lambda 20352000 407040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24327e+03 1.22092e+04 2.60561e+01 6.64659e+01 -9.03702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46020e+04 -1.52056e+04 -1.24633e+05 3.13064e+04 -9.33263e+04 Temperature Pressure (bar) Constr. rmsd 2.99461e+02 -1.04509e+01 2.01354e-04 DD step 20352499 load imb.: force 20.5% Step Time Lambda 20352500 407050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98232e+03 1.21252e+04 3.65976e+01 5.20036e+01 -9.09786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47470e+04 -1.52298e+04 -1.25759e+05 3.12781e+04 -9.44812e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 6.22747e+01 1.94609e-04 DD step 20352999 load imb.: force 18.6% Step Time Lambda 20353000 407060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02463e+03 1.21051e+04 3.56410e+01 5.61609e+01 -9.10661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43010e+04 -1.50701e+04 -1.25216e+05 3.12806e+04 -9.39350e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 -1.04513e+01 1.85631e-04 DD step 20353499 load imb.: force 23.5% Step Time Lambda 20353500 407070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00021e+03 1.21990e+04 2.72108e+01 7.26399e+01 -9.17708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51376e+04 -1.52097e+04 -1.26819e+05 3.14558e+04 -9.53633e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 5.58970e+01 1.93463e-04 DD step 20353999 load imb.: force 21.4% Step Time Lambda 20354000 407080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98212e+03 1.22983e+04 3.10645e+01 6.96334e+01 -9.16967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45189e+04 -1.52549e+04 -1.26089e+05 3.11606e+04 -9.49288e+04 Temperature Pressure (bar) Constr. rmsd 2.98066e+02 -5.15773e+01 1.83836e-04 DD step 20354499 load imb.: force 23.5% Step Time Lambda 20354500 407090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90276e+03 1.22920e+04 2.91123e+01 8.25638e+01 -9.12656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48228e+04 -1.53269e+04 -1.26109e+05 3.15489e+04 -9.45599e+04 Temperature Pressure (bar) Constr. rmsd 3.01780e+02 -4.81349e+01 1.99269e-04 DD step 20354999 load imb.: force 19.6% Step Time Lambda 20355000 407100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12090e+03 1.21992e+04 3.20473e+01 7.50911e+01 -9.10705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49515e+04 -1.52506e+04 -1.25845e+05 3.19257e+04 -9.39196e+04 Temperature Pressure (bar) Constr. rmsd 3.05385e+02 -6.62366e+00 1.98084e-04 DD step 20355499 load imb.: force 20.7% Step Time Lambda 20355500 407110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13562e+03 1.23517e+04 3.33500e+01 5.82338e+01 -9.06512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43339e+04 -1.53348e+04 -1.24741e+05 3.13185e+04 -9.34224e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 2.58579e+01 1.98195e-04 DD step 20355999 load imb.: force 19.4% Step Time Lambda 20356000 407120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07850e+03 1.23228e+04 5.30737e+01 4.84314e+01 -9.06969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45463e+04 -1.53233e+04 -1.25064e+05 3.12021e+04 -9.38616e+04 Temperature Pressure (bar) Constr. rmsd 2.98464e+02 7.61458e+01 1.99626e-04 DD step 20356499 load imb.: force 17.5% Step Time Lambda 20356500 407130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21054e+03 1.22483e+04 2.82019e+01 4.86937e+01 -9.08254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44436e+04 -1.52644e+04 -1.24998e+05 3.13000e+04 -9.36976e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 -2.88402e+00 2.02134e-04 DD step 20356999 load imb.: force 22.3% Step Time Lambda 20357000 407140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10283e+03 1.21574e+04 2.34923e+01 6.52038e+01 -9.09047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44055e+04 -1.51398e+04 -1.25101e+05 3.14891e+04 -9.36120e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 7.83310e+01 1.84205e-04 DD step 20357499 load imb.: force 17.6% Step Time Lambda 20357500 407150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92741e+03 1.23752e+04 3.55437e+01 5.51794e+01 -9.13132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44657e+04 -1.53012e+04 -1.25687e+05 3.14963e+04 -9.41905e+04 Temperature Pressure (bar) Constr. rmsd 3.01277e+02 1.83779e+01 1.90485e-04 DD step 20357999 load imb.: force 17.4% Step Time Lambda 20358000 407160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02009e+03 1.22741e+04 2.69040e+01 4.91717e+01 -9.09139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50838e+04 -1.51420e+04 -1.25769e+05 3.16012e+04 -9.41681e+04 Temperature Pressure (bar) Constr. rmsd 3.02281e+02 1.13641e+02 1.91836e-04 DD step 20358499 load imb.: force 20.2% Step Time Lambda 20358500 407170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02081e+03 1.23547e+04 2.48893e+01 7.11340e+01 -9.13189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44176e+04 -1.52763e+04 -1.25541e+05 3.17989e+04 -9.37423e+04 Temperature Pressure (bar) Constr. rmsd 3.04172e+02 -6.30580e+01 1.91337e-04 DD step 20358999 load imb.: force 20.0% Step Time Lambda 20359000 407180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14364e+03 1.21936e+04 1.96135e+01 6.85952e+01 -9.15239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47436e+04 -1.52372e+04 -1.26079e+05 3.11826e+04 -9.48966e+04 Temperature Pressure (bar) Constr. rmsd 2.98277e+02 -1.47005e+00 1.86943e-04 DD step 20359499 load imb.: force 18.1% Step Time Lambda 20359500 407190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95946e+03 1.24376e+04 2.81858e+01 7.07645e+01 -9.08873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53332e+04 -1.53684e+04 -1.26093e+05 3.18045e+04 -9.42883e+04 Temperature Pressure (bar) Constr. rmsd 3.04225e+02 -3.56609e+01 1.96841e-04 DD step 20359999 load imb.: force 19.2% Step Time Lambda 20360000 407200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05953e+03 1.21927e+04 2.15576e+01 5.54890e+01 -9.09261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47010e+04 -1.52506e+04 -1.25548e+05 3.15144e+04 -9.40340e+04 Temperature Pressure (bar) Constr. rmsd 3.01451e+02 4.43333e+01 1.94404e-04 DD step 20360499 load imb.: force 17.4% Step Time Lambda 20360500 407210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98598e+03 1.21629e+04 3.93435e+01 3.86840e+01 -9.17057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42552e+04 -1.51336e+04 -1.25868e+05 3.15344e+04 -9.43332e+04 Temperature Pressure (bar) Constr. rmsd 3.01642e+02 -6.79941e+01 1.80126e-04 DD step 20360999 load imb.: force 20.7% Step Time Lambda 20361000 407220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18527e+03 1.23452e+04 3.28130e+01 5.19447e+01 -9.14153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53233e+04 -1.52363e+04 -1.26360e+05 3.17365e+04 -9.46231e+04 Temperature Pressure (bar) Constr. rmsd 3.03575e+02 5.01596e+01 1.92663e-04 DD step 20361499 load imb.: force 18.7% Step Time Lambda 20361500 407230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99163e+03 1.24511e+04 2.21325e+01 7.45025e+01 -9.11459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54288e+04 -1.52463e+04 -1.26282e+05 3.11516e+04 -9.51301e+04 Temperature Pressure (bar) Constr. rmsd 2.97980e+02 9.52008e+00 1.90221e-04 DD step 20361999 load imb.: force 17.5% Step Time Lambda 20362000 407240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08757e+03 1.20090e+04 3.80553e+01 4.88881e+01 -9.12402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41795e+04 -1.51792e+04 -1.25415e+05 3.17506e+04 -9.36648e+04 Temperature Pressure (bar) Constr. rmsd 3.03710e+02 -4.71825e+01 2.05897e-04 DD step 20362499 load imb.: force 19.3% Step Time Lambda 20362500 407250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98900e+03 1.23174e+04 3.76410e+01 6.30772e+01 -9.15396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51171e+04 -1.52847e+04 -1.26534e+05 3.13196e+04 -9.52148e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 6.02140e+01 2.05040e-04 DD step 20362999 load imb.: force 19.2% Step Time Lambda 20363000 407260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01768e+03 1.22900e+04 3.14160e+01 3.93672e+01 -9.07988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48058e+04 -1.53503e+04 -1.25576e+05 3.12318e+04 -9.43447e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 -8.39596e+01 1.97129e-04 DD step 20363499 load imb.: force 20.5% Step Time Lambda 20363500 407270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08244e+03 1.22637e+04 3.46491e+01 6.39579e+01 -9.08028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49615e+04 -1.53491e+04 -1.25669e+05 3.11683e+04 -9.45005e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 -2.51026e+01 1.88155e-04 DD step 20363999 load imb.: force 18.9% Step Time Lambda 20364000 407280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12392e+03 1.24010e+04 4.37841e+01 5.04306e+01 -9.15249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48950e+04 -1.54411e+04 -1.26242e+05 3.15440e+04 -9.46979e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 -3.00422e+01 1.99786e-04 DD step 20364499 load imb.: force 17.5% Step Time Lambda 20364500 407290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14261e+03 1.21016e+04 2.10459e+01 5.22499e+01 -9.13856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47763e+04 -1.52294e+04 -1.26074e+05 3.15960e+04 -9.44777e+04 Temperature Pressure (bar) Constr. rmsd 3.02231e+02 3.13965e+01 1.87268e-04 DD step 20364999 load imb.: force 18.1% Step Time Lambda 20365000 407300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02589e+03 1.23496e+04 5.24672e+01 6.83740e+01 -9.06857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53500e+04 -1.52530e+04 -1.25792e+05 3.11443e+04 -9.46480e+04 Temperature Pressure (bar) Constr. rmsd 2.97911e+02 -7.36186e+01 1.92772e-04 DD step 20365499 load imb.: force 18.7% Step Time Lambda 20365500 407310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91805e+03 1.24334e+04 1.24027e+01 4.59094e+01 -9.12190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50294e+04 -1.53633e+04 -1.26202e+05 3.19091e+04 -9.42929e+04 Temperature Pressure (bar) Constr. rmsd 3.05226e+02 -1.30429e+00 1.95780e-04 DD step 20365999 load imb.: force 18.1% Step Time Lambda 20366000 407320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17342e+03 1.20941e+04 3.86926e+01 6.22401e+01 -9.16001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41431e+04 -1.52548e+04 -1.25630e+05 3.10602e+04 -9.45694e+04 Temperature Pressure (bar) Constr. rmsd 2.97106e+02 1.81216e+01 1.92761e-04 DD step 20366499 load imb.: force 17.0% Step Time Lambda 20366500 407330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91627e+03 1.21515e+04 3.16982e+01 5.86177e+01 -9.13123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45361e+04 -1.51736e+04 -1.25864e+05 3.08612e+04 -9.50027e+04 Temperature Pressure (bar) Constr. rmsd 2.95202e+02 -4.22906e+01 1.90606e-04 DD step 20366999 load imb.: force 20.8% Step Time Lambda 20367000 407340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97149e+03 1.23148e+04 4.89687e+01 5.92913e+01 -9.12748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48185e+04 -1.53292e+04 -1.26028e+05 3.13498e+04 -9.46782e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 -6.55578e+01 1.88222e-04 DD step 20367499 load imb.: force 20.4% Step Time Lambda 20367500 407350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90299e+03 1.22491e+04 3.82117e+01 7.93401e+01 -9.09588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45761e+04 -1.51740e+04 -1.25439e+05 3.12619e+04 -9.41774e+04 Temperature Pressure (bar) Constr. rmsd 2.99035e+02 2.73578e+00 1.89870e-04 DD step 20367999 load imb.: force 19.2% Step Time Lambda 20368000 407360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15596e+03 1.22663e+04 3.52717e+01 6.20360e+01 -9.14360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42947e+04 -1.53039e+04 -1.25515e+05 3.13605e+04 -9.41545e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 -6.71971e+01 1.80858e-04 DD step 20368499 load imb.: force 21.2% Step Time Lambda 20368500 407370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02215e+03 1.22821e+04 3.29619e+01 5.55175e+01 -9.11612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48104e+04 -1.52159e+04 -1.25795e+05 3.14766e+04 -9.43182e+04 Temperature Pressure (bar) Constr. rmsd 3.01089e+02 2.46525e+01 1.98295e-04 DD step 20368999 load imb.: force 18.7% Step Time Lambda 20369000 407380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08376e+03 1.21319e+04 2.63462e+01 5.58364e+01 -9.12077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44122e+04 -1.53128e+04 -1.25635e+05 3.15989e+04 -9.40360e+04 Temperature Pressure (bar) Constr. rmsd 3.02259e+02 -4.83145e+01 1.93105e-04 DD step 20369499 load imb.: force 18.4% Step Time Lambda 20369500 407390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24418e+03 1.22893e+04 2.42512e+01 7.91480e+01 -9.08468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59068e+04 -1.54201e+04 -1.26537e+05 3.13322e+04 -9.52046e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 5.38596e+01 2.00948e-04 DD step 20369999 load imb.: force 20.7% Step Time Lambda 20370000 407400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04975e+03 1.21711e+04 3.44336e+01 7.42143e+01 -9.06334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51486e+04 -1.52425e+04 -1.25695e+05 3.14174e+04 -9.42776e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 -8.12049e-01 1.92640e-04 DD step 20370499 load imb.: force 22.4% Step Time Lambda 20370500 407410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95987e+03 1.23584e+04 1.35350e+01 8.90205e+01 -9.05681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50601e+04 -1.53207e+04 -1.25528e+05 3.09989e+04 -9.45292e+04 Temperature Pressure (bar) Constr. rmsd 2.96520e+02 -6.58868e+01 1.91723e-04 DD step 20370999 load imb.: force 18.7% Step Time Lambda 20371000 407420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10221e+03 1.24074e+04 2.80355e+01 7.22244e+01 -9.11192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51118e+04 -1.53809e+04 -1.26002e+05 3.14299e+04 -9.45722e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 6.43422e+00 2.03448e-04 DD step 20371499 load imb.: force 19.8% Step Time Lambda 20371500 407430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20535e+03 1.22055e+04 1.80906e+01 5.14459e+01 -9.12677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41809e+04 -1.52216e+04 -1.25190e+05 3.15992e+04 -9.35905e+04 Temperature Pressure (bar) Constr. rmsd 3.02262e+02 3.14037e+00 2.08018e-04 DD step 20371999 load imb.: force 17.6% Step Time Lambda 20372000 407440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95959e+03 1.23665e+04 3.11370e+01 5.40849e+01 -9.15561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43516e+04 -1.52286e+04 -1.25725e+05 3.14190e+04 -9.43060e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 -6.13787e+01 1.89375e-04 DD step 20372499 load imb.: force 20.3% Step Time Lambda 20372500 407450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36138e+03 1.21804e+04 3.03415e+01 4.77663e+01 -9.09684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50008e+04 -1.53258e+04 -1.25675e+05 3.12945e+04 -9.43805e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 -1.21930e+01 1.88882e-04 DD step 20372999 load imb.: force 18.5% Step Time Lambda 20373000 407460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33796e+03 1.19099e+04 2.57002e+01 6.64031e+01 -9.10333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37982e+04 -1.52049e+04 -1.24696e+05 3.16154e+04 -9.30811e+04 Temperature Pressure (bar) Constr. rmsd 3.02416e+02 7.78062e+01 1.93505e-04 DD step 20373499 load imb.: force 20.8% Step Time Lambda 20373500 407470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07665e+03 1.20158e+04 4.63429e+01 4.26862e+01 -9.06991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41819e+04 -1.51373e+04 -1.24837e+05 3.12238e+04 -9.36131e+04 Temperature Pressure (bar) Constr. rmsd 2.98671e+02 -7.70462e+00 1.97472e-04 DD step 20373999 load imb.: force 17.3% Step Time Lambda 20374000 407480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96181e+03 1.24975e+04 3.13469e+01 6.44709e+01 -9.13597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48459e+04 -1.53300e+04 -1.25981e+05 3.11837e+04 -9.47968e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 1.16023e+01 1.94757e-04 DD step 20374499 load imb.: force 20.1% Step Time Lambda 20374500 407490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07911e+03 1.21928e+04 2.66268e+01 7.90438e+01 -9.09372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44949e+04 -1.52512e+04 -1.25306e+05 3.13493e+04 -9.39563e+04 Temperature Pressure (bar) Constr. rmsd 2.99871e+02 1.69813e+01 2.01017e-04 DD step 20374999 load imb.: force 21.1% Step Time Lambda 20375000 407500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08703e+03 1.22864e+04 3.95477e+01 5.32327e+01 -9.10775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44126e+04 -1.52466e+04 -1.25270e+05 3.14698e+04 -9.38006e+04 Temperature Pressure (bar) Constr. rmsd 3.01024e+02 6.55268e+01 1.90333e-04 DD step 20375499 load imb.: force 19.1% Step Time Lambda 20375500 407510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00908e+03 1.21063e+04 1.92491e+01 5.72679e+01 -9.05892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44310e+04 -1.52019e+04 -1.25030e+05 3.16636e+04 -9.33666e+04 Temperature Pressure (bar) Constr. rmsd 3.02878e+02 -8.76069e+00 2.05525e-04 DD step 20375999 load imb.: force 19.0% Step Time Lambda 20376000 407520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99230e+03 1.21983e+04 3.25970e+01 6.37039e+01 -9.09072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49137e+04 -1.52374e+04 -1.25771e+05 3.18072e+04 -9.39641e+04 Temperature Pressure (bar) Constr. rmsd 3.04252e+02 2.72849e+01 1.94829e-04 DD step 20376499 load imb.: force 19.5% Step Time Lambda 20376500 407530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07049e+03 1.20251e+04 1.99466e+01 7.46141e+01 -9.05622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44324e+04 -1.51990e+04 -1.25004e+05 3.11394e+04 -9.38641e+04 Temperature Pressure (bar) Constr. rmsd 2.97864e+02 -1.00682e+01 1.98471e-04 DD step 20376999 load imb.: force 19.4% Step Time Lambda 20377000 407540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98639e+03 1.22383e+04 3.12153e+01 7.52299e+01 -9.05392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50284e+04 -1.51758e+04 -1.25412e+05 3.14800e+04 -9.39322e+04 Temperature Pressure (bar) Constr. rmsd 3.01122e+02 5.69825e+01 2.00971e-04 DD step 20377499 load imb.: force 20.4% Step Time Lambda 20377500 407550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24131e+03 1.23005e+04 3.31413e+01 6.68532e+01 -9.16323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43162e+04 -1.53648e+04 -1.25672e+05 3.12045e+04 -9.44670e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 -1.77311e+01 2.04697e-04 DD step 20377999 load imb.: force 18.3% Step Time Lambda 20378000 407560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04476e+03 1.24015e+04 5.03579e+01 7.08660e+01 -9.12435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47391e+04 -1.52666e+04 -1.25682e+05 3.14215e+04 -9.42602e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 -1.15282e+02 2.08749e-04 DD step 20378499 load imb.: force 19.4% Step Time Lambda 20378500 407570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05036e+03 1.20781e+04 3.17396e+01 6.00842e+01 -9.16109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46990e+04 -1.51297e+04 -1.26219e+05 3.20504e+04 -9.41689e+04 Temperature Pressure (bar) Constr. rmsd 3.06577e+02 1.15258e+01 2.01232e-04 DD step 20378999 load imb.: force 20.5% Step Time Lambda 20379000 407580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22373e+03 1.22343e+04 2.37722e+01 6.84411e+01 -9.09243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48606e+04 -1.52518e+04 -1.25486e+05 3.15065e+04 -9.39800e+04 Temperature Pressure (bar) Constr. rmsd 3.01375e+02 -6.37333e+01 1.95718e-04 DD step 20379499 load imb.: force 18.0% Step Time Lambda 20379500 407590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14201e+03 1.22247e+04 5.01194e+01 7.06703e+01 -9.16632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42749e+04 -1.51227e+04 -1.25573e+05 3.11140e+04 -9.44593e+04 Temperature Pressure (bar) Constr. rmsd 2.97621e+02 2.46915e+01 1.91926e-04 DD step 20379999 load imb.: force 21.4% Step Time Lambda 20380000 407600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99445e+03 1.21917e+04 3.54408e+01 5.72572e+01 -9.14855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46635e+04 -1.52127e+04 -1.26083e+05 3.12376e+04 -9.48453e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -2.38587e+01 1.91555e-04 DD step 20380499 load imb.: force 17.2% Step Time Lambda 20380500 407610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11148e+03 1.21649e+04 2.53459e+01 6.10341e+01 -9.09835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41061e+04 -1.51039e+04 -1.24831e+05 3.11001e+04 -9.37307e+04 Temperature Pressure (bar) Constr. rmsd 2.97487e+02 -6.58149e+01 1.90863e-04 DD step 20380999 load imb.: force 17.7% Step Time Lambda 20381000 407620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94207e+03 1.22301e+04 3.44733e+01 7.41044e+01 -9.07911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50072e+04 -1.52268e+04 -1.25744e+05 3.15590e+04 -9.41854e+04 Temperature Pressure (bar) Constr. rmsd 3.01877e+02 6.73910e+01 1.99970e-04 DD step 20381499 load imb.: force 19.8% Step Time Lambda 20381500 407630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26778e+03 1.24676e+04 2.42644e+01 7.04236e+01 -9.07553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49951e+04 -1.55043e+04 -1.25425e+05 3.13102e+04 -9.41144e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 -4.47435e+01 1.88025e-04 DD step 20381999 load imb.: force 18.4% Step Time Lambda 20382000 407640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96710e+03 1.22065e+04 1.56500e+01 5.42542e+01 -9.09668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46443e+04 -1.53188e+04 -1.25686e+05 3.09106e+04 -9.47758e+04 Temperature Pressure (bar) Constr. rmsd 2.95674e+02 -4.87849e+01 1.81649e-04 DD step 20382499 load imb.: force 19.4% Step Time Lambda 20382500 407650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01236e+03 1.22837e+04 3.77864e+01 6.41044e+01 -9.05937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49888e+04 -1.52662e+04 -1.25451e+05 3.20532e+04 -9.33976e+04 Temperature Pressure (bar) Constr. rmsd 3.06604e+02 3.50137e+01 1.96849e-04 DD step 20382999 load imb.: force 20.6% Step Time Lambda 20383000 407660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00739e+03 1.20615e+04 2.21611e+01 5.79430e+01 -9.07634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46170e+04 -1.51682e+04 -1.25400e+05 3.14979e+04 -9.39017e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 3.65909e+01 1.92253e-04 DD step 20383499 load imb.: force 17.6% Step Time Lambda 20383500 407670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05846e+03 1.22940e+04 2.20187e+01 6.02452e+01 -9.10056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50465e+04 -1.53685e+04 -1.25986e+05 3.08807e+04 -9.51052e+04 Temperature Pressure (bar) Constr. rmsd 2.95389e+02 5.85336e+00 1.97548e-04 DD step 20383999 load imb.: force 17.2% Step Time Lambda 20384000 407680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14548e+03 1.22153e+04 2.84821e+01 6.04294e+01 -9.06170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47725e+04 -1.51080e+04 -1.25048e+05 3.15107e+04 -9.35371e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 6.52239e+01 2.03976e-04 DD step 20384499 load imb.: force 17.8% Step Time Lambda 20384500 407690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07638e+03 1.24381e+04 3.26540e+01 6.53493e+01 -9.09560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50498e+04 -1.52497e+04 -1.25643e+05 3.10956e+04 -9.45474e+04 Temperature Pressure (bar) Constr. rmsd 2.97444e+02 1.31477e+01 1.90136e-04 DD step 20384999 load imb.: force 18.8% Step Time Lambda 20385000 407700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89733e+03 1.21373e+04 2.20443e+01 6.10023e+01 -9.12484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39771e+04 -1.51170e+04 -1.25225e+05 3.11227e+04 -9.41020e+04 Temperature Pressure (bar) Constr. rmsd 2.97704e+02 -1.04515e+02 1.80706e-04 DD step 20385499 load imb.: force 18.4% Step Time Lambda 20385500 407710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16005e+03 1.24863e+04 3.12458e+01 5.29860e+01 -9.07520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51646e+04 -1.53785e+04 -1.25565e+05 3.14434e+04 -9.41212e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 -8.50395e+01 1.94220e-04 DD step 20385999 load imb.: force 20.4% Step Time Lambda 20386000 407720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98419e+03 1.22516e+04 3.32323e+01 6.55160e+01 -9.11324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48811e+04 -1.51760e+04 -1.25855e+05 3.14484e+04 -9.44065e+04 Temperature Pressure (bar) Constr. rmsd 3.00820e+02 3.50510e+01 2.12171e-04 DD step 20386499 load imb.: force 20.0% Step Time Lambda 20386500 407730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08506e+03 1.21307e+04 2.12155e+01 5.59807e+01 -9.14322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45385e+04 -1.51901e+04 -1.25868e+05 3.16825e+04 -9.41854e+04 Temperature Pressure (bar) Constr. rmsd 3.03058e+02 6.42101e+00 1.97011e-04 DD step 20386999 load imb.: force 20.9% Step Time Lambda 20387000 407740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00702e+03 1.24781e+04 2.08107e+01 5.04188e+01 -9.17730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46114e+04 -1.53097e+04 -1.26138e+05 3.14422e+04 -9.46956e+04 Temperature Pressure (bar) Constr. rmsd 3.00760e+02 -1.98604e+01 2.02720e-04 DD step 20387499 load imb.: force 18.5% Step Time Lambda 20387500 407750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20733e+03 1.22354e+04 3.15478e+01 6.25944e+01 -9.08344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52217e+04 -1.53153e+04 -1.25834e+05 3.16530e+04 -9.41814e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 6.06814e+01 1.91656e-04 DD step 20387999 load imb.: force 17.7% Step Time Lambda 20388000 407760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07805e+03 1.21721e+04 2.87154e+01 4.97737e+01 -9.13552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42854e+04 -1.52262e+04 -1.25538e+05 3.09938e+04 -9.45443e+04 Temperature Pressure (bar) Constr. rmsd 2.96471e+02 -3.06430e+01 1.92998e-04 DD step 20388499 load imb.: force 19.4% Step Time Lambda 20388500 407770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02473e+03 1.23994e+04 3.19195e+01 4.29841e+01 -9.06123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52043e+04 -1.52313e+04 -1.25549e+05 3.12410e+04 -9.43079e+04 Temperature Pressure (bar) Constr. rmsd 2.98836e+02 4.20540e+01 2.02696e-04 DD step 20388999 load imb.: force 17.4% Step Time Lambda 20389000 407780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86338e+03 1.22758e+04 2.00972e+01 6.84944e+01 -9.07134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49794e+04 -1.52046e+04 -1.25670e+05 3.12139e+04 -9.44557e+04 Temperature Pressure (bar) Constr. rmsd 2.98576e+02 -1.37753e+01 1.96828e-04 DD step 20389499 load imb.: force 16.4% Step Time Lambda 20389500 407790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05653e+03 1.23477e+04 3.26316e+01 5.96086e+01 -9.10476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56158e+04 -1.52174e+04 -1.26384e+05 3.10789e+04 -9.53054e+04 Temperature Pressure (bar) Constr. rmsd 2.97285e+02 -3.35807e+01 1.94731e-04 DD step 20389999 load imb.: force 18.2% Step Time Lambda 20390000 407800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02179e+03 1.23169e+04 2.27371e+01 6.02021e+01 -9.12851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43820e+04 -1.51808e+04 -1.25426e+05 3.15008e+04 -9.39256e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 -5.34978e+01 2.05558e-04 DD step 20390499 load imb.: force 18.3% Step Time Lambda 20390500 407810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06146e+03 1.22920e+04 2.46682e+01 8.83541e+01 -9.16337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46821e+04 -1.51983e+04 -1.26048e+05 3.12415e+04 -9.48062e+04 Temperature Pressure (bar) Constr. rmsd 2.98840e+02 -4.58690e+01 1.94909e-04 DD step 20390999 load imb.: force 23.0% Step Time Lambda 20391000 407820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01124e+03 1.21413e+04 2.56686e+01 7.11634e+01 -9.13594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48573e+04 -1.51732e+04 -1.26140e+05 3.12265e+04 -9.49140e+04 Temperature Pressure (bar) Constr. rmsd 2.98697e+02 -5.76984e+01 1.96620e-04 DD step 20391499 load imb.: force 17.7% Step Time Lambda 20391500 407830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09480e+03 1.24257e+04 2.59358e+01 6.18128e+01 -9.05781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55478e+04 -1.53855e+04 -1.25903e+05 3.15948e+04 -9.43082e+04 Temperature Pressure (bar) Constr. rmsd 3.02220e+02 9.14710e+01 1.93002e-04 DD step 20391999 load imb.: force 18.3% Step Time Lambda 20392000 407840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99492e+03 1.24784e+04 2.89137e+01 7.53130e+01 -9.10168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51077e+04 -1.53347e+04 -1.25882e+05 3.14034e+04 -9.44783e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 -2.49483e+01 2.00318e-04 DD step 20392499 load imb.: force 20.3% Step Time Lambda 20392500 407850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00383e+03 1.22592e+04 3.30024e+01 5.03109e+01 -9.07587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48818e+04 -1.52521e+04 -1.25546e+05 3.13280e+04 -9.42183e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 -8.34599e+01 1.90849e-04 DD step 20392999 load imb.: force 18.5% Step Time Lambda 20393000 407860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19450e+03 1.21016e+04 2.30957e+01 6.26927e+01 -9.14123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42250e+04 -1.51081e+04 -1.25364e+05 3.14538e+04 -9.39098e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 -3.66210e+01 1.90917e-04 DD step 20393499 load imb.: force 18.6% Step Time Lambda 20393500 407870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87926e+03 1.20130e+04 4.74617e+01 5.65331e+01 -9.07613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43428e+04 -1.51465e+04 -1.25254e+05 3.14112e+04 -9.38431e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 -5.56482e+00 1.93459e-04 DD step 20393999 load imb.: force 19.4% Step Time Lambda 20394000 407880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21556e+03 1.20063e+04 2.65288e+01 5.35398e+01 -9.13589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37810e+04 -1.51302e+04 -1.24968e+05 3.12484e+04 -9.37198e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 9.19173e+00 1.92375e-04 DD step 20394499 load imb.: force 18.9% Step Time Lambda 20394500 407890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14136e+03 1.23416e+04 2.48957e+01 7.03549e+01 -9.12534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50708e+04 -1.53104e+04 -1.26056e+05 3.16009e+04 -9.44555e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 -3.02454e+01 1.98002e-04 DD step 20394999 load imb.: force 17.3% Step Time Lambda 20395000 407900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93966e+03 1.22410e+04 2.36253e+01 4.48172e+01 -9.10522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50293e+04 -1.52660e+04 -1.26098e+05 3.10577e+04 -9.50407e+04 Temperature Pressure (bar) Constr. rmsd 2.97082e+02 1.78853e+00 1.91532e-04 DD step 20395499 load imb.: force 19.5% Step Time Lambda 20395500 407910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08877e+03 1.22081e+04 3.13622e+01 4.39487e+01 -9.11731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48557e+04 -1.52780e+04 -1.25935e+05 3.18031e+04 -9.41315e+04 Temperature Pressure (bar) Constr. rmsd 3.04212e+02 2.74686e+01 1.94388e-04 DD step 20395999 load imb.: force 17.7% Step Time Lambda 20396000 407920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99832e+03 1.23413e+04 2.79873e+01 8.08617e+01 -9.12681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47391e+04 -1.52270e+04 -1.25786e+05 3.16599e+04 -9.41258e+04 Temperature Pressure (bar) Constr. rmsd 3.02843e+02 -4.07099e+01 1.93092e-04 DD step 20396499 load imb.: force 17.9% Step Time Lambda 20396500 407930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85078e+03 1.20919e+04 5.09760e+01 6.21093e+01 -9.12206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46341e+04 -1.50099e+04 -1.25809e+05 3.15913e+04 -9.42174e+04 Temperature Pressure (bar) Constr. rmsd 3.02187e+02 -1.38815e+00 1.96369e-04 DD step 20396999 load imb.: force 22.9% Step Time Lambda 20397000 407940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91010e+03 1.24268e+04 1.57337e+01 4.56641e+01 -9.11663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51257e+04 -1.52238e+04 -1.26117e+05 3.18193e+04 -9.42982e+04 Temperature Pressure (bar) Constr. rmsd 3.04367e+02 -6.94487e+01 2.02222e-04 DD step 20397499 load imb.: force 20.0% Step Time Lambda 20397500 407950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06349e+03 1.20184e+04 3.38141e+01 7.51727e+01 -9.12733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42605e+04 -1.50111e+04 -1.25354e+05 3.12216e+04 -9.41324e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 9.84222e+01 1.98082e-04 DD step 20397999 load imb.: force 20.6% Step Time Lambda 20398000 407960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02860e+03 1.22849e+04 2.56149e+01 5.47909e+01 -9.16758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57616e+04 -1.52932e+04 -1.27337e+05 3.14742e+04 -9.58624e+04 Temperature Pressure (bar) Constr. rmsd 3.01066e+02 -4.35351e+01 1.92167e-04 DD step 20398499 load imb.: force 20.2% Step Time Lambda 20398500 407970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04061e+03 1.22091e+04 2.32912e+01 6.72015e+01 -9.12390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47163e+04 -1.52126e+04 -1.25828e+05 3.15136e+04 -9.43141e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 5.16682e+01 2.02626e-04 DD step 20398999 load imb.: force 18.7% Step Time Lambda 20399000 407980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24158e+03 1.21227e+04 3.73664e+01 6.42188e+01 -9.09875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48010e+04 -1.53618e+04 -1.25684e+05 3.17567e+04 -9.39277e+04 Temperature Pressure (bar) Constr. rmsd 3.03769e+02 1.46173e+02 1.91082e-04 DD step 20399499 load imb.: force 18.5% Step Time Lambda 20399500 407990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07937e+03 1.22450e+04 2.98568e+01 8.06974e+01 -9.10876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46553e+04 -1.51919e+04 -1.25500e+05 3.11340e+04 -9.43658e+04 Temperature Pressure (bar) Constr. rmsd 2.97812e+02 -3.05186e+01 2.05215e-04 DD step 20399999 load imb.: force 17.4% Step Time Lambda 20400000 408000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17942e+03 1.22509e+04 3.36644e+01 5.67997e+01 -9.10371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43705e+04 -1.51873e+04 -1.25074e+05 3.13345e+04 -9.37396e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 8.27719e+01 1.96670e-04 DD step 20400499 load imb.: force 19.8% Step Time Lambda 20400500 408010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00022e+03 1.25104e+04 2.14492e+01 7.30245e+01 -9.14444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48236e+04 -1.52548e+04 -1.25918e+05 3.17052e+04 -9.42125e+04 Temperature Pressure (bar) Constr. rmsd 3.03276e+02 8.38269e+01 1.91900e-04 DD step 20400999 load imb.: force 21.7% Step Time Lambda 20401000 408020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10404e+03 1.24206e+04 3.92086e+01 6.62649e+01 -9.12936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46670e+04 -1.51634e+04 -1.25494e+05 3.13707e+04 -9.41232e+04 Temperature Pressure (bar) Constr. rmsd 3.00076e+02 -9.12377e+01 2.02658e-04 DD step 20401499 load imb.: force 20.7% Step Time Lambda 20401500 408030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24957e+03 1.24135e+04 3.60279e+01 7.28849e+01 -9.10137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43165e+04 -1.53500e+04 -1.24908e+05 3.07738e+04 -9.41344e+04 Temperature Pressure (bar) Constr. rmsd 2.94367e+02 -6.53115e+01 1.89611e-04 DD step 20401999 load imb.: force 17.5% Step Time Lambda 20402000 408040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22288e+03 1.23153e+04 3.11951e+01 6.21067e+01 -9.15450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41623e+04 -1.52606e+04 -1.25336e+05 3.15320e+04 -9.38045e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 -6.63093e+01 1.90199e-04 DD step 20402499 load imb.: force 21.6% Step Time Lambda 20402500 408050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09350e+03 1.23679e+04 2.59460e+01 8.29752e+01 -9.05751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54023e+04 -1.53062e+04 -1.25713e+05 3.15099e+04 -9.42033e+04 Temperature Pressure (bar) Constr. rmsd 3.01407e+02 8.46319e+01 2.01558e-04 DD step 20402999 load imb.: force 20.9% Step Time Lambda 20403000 408060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10324e+03 1.22069e+04 4.19113e+01 5.04581e+01 -9.15105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47564e+04 -1.51124e+04 -1.25977e+05 3.13700e+04 -9.46068e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 -1.28793e+00 1.85891e-04 DD step 20403499 load imb.: force 19.9% Step Time Lambda 20403500 408070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11571e+03 1.23696e+04 3.33612e+01 6.39496e+01 -9.14172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49717e+04 -1.53433e+04 -1.26150e+05 3.14124e+04 -9.47372e+04 Temperature Pressure (bar) Constr. rmsd 3.00475e+02 1.83582e+01 1.93036e-04 DD step 20403999 load imb.: force 16.8% Step Time Lambda 20404000 408080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29686e+03 1.24797e+04 2.93771e+01 6.92857e+01 -9.15486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50579e+04 -1.54614e+04 -1.26193e+05 3.12026e+04 -9.49900e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 -4.79304e+01 1.95905e-04 DD step 20404499 load imb.: force 19.8% Step Time Lambda 20404500 408090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01676e+03 1.23093e+04 3.80355e+01 6.95276e+01 -9.11363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46798e+04 -1.52386e+04 -1.25621e+05 3.10741e+04 -9.45470e+04 Temperature Pressure (bar) Constr. rmsd 2.97239e+02 -7.81438e+01 1.85075e-04 DD step 20404999 load imb.: force 17.6% Step Time Lambda 20405000 408100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91598e+03 1.22490e+04 2.33009e+01 7.32835e+01 -9.10047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49940e+04 -1.51577e+04 -1.25895e+05 3.18620e+04 -9.40329e+04 Temperature Pressure (bar) Constr. rmsd 3.04776e+02 -1.59181e+01 2.03521e-04 DD step 20405499 load imb.: force 18.9% Step Time Lambda 20405500 408110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96133e+03 1.22455e+04 1.94286e+01 4.78846e+01 -9.08448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44842e+04 -1.51715e+04 -1.25226e+05 3.10112e+04 -9.42151e+04 Temperature Pressure (bar) Constr. rmsd 2.96637e+02 -2.87980e+00 1.94160e-04 DD step 20405999 load imb.: force 20.6% Step Time Lambda 20406000 408120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90667e+03 1.23361e+04 3.39811e+01 6.05720e+01 -9.06478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50233e+04 -1.52902e+04 -1.25624e+05 3.20641e+04 -9.35598e+04 Temperature Pressure (bar) Constr. rmsd 3.06708e+02 6.22495e+01 2.14190e-04 DD step 20406499 load imb.: force 16.0% Step Time Lambda 20406500 408130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02873e+03 1.22743e+04 4.00510e+01 6.40279e+01 -9.12705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48478e+04 -1.52235e+04 -1.25935e+05 3.09275e+04 -9.50072e+04 Temperature Pressure (bar) Constr. rmsd 2.95836e+02 8.89857e+01 1.93084e-04 DD step 20406999 load imb.: force 16.4% Step Time Lambda 20407000 408140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16286e+03 1.23153e+04 3.71144e+01 6.48040e+01 -9.14143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49726e+04 -1.53257e+04 -1.26132e+05 3.12574e+04 -9.48751e+04 Temperature Pressure (bar) Constr. rmsd 2.98992e+02 1.28145e+02 1.99322e-04 DD step 20407499 load imb.: force 18.9% Step Time Lambda 20407500 408150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00351e+03 1.22607e+04 2.72943e+01 7.18861e+01 -9.13151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45430e+04 -1.52799e+04 -1.25775e+05 3.11713e+04 -9.46033e+04 Temperature Pressure (bar) Constr. rmsd 2.98169e+02 1.19591e+01 1.91913e-04 DD step 20407999 load imb.: force 24.4% Step Time Lambda 20408000 408160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10044e+03 1.22899e+04 2.69627e+01 8.76124e+01 -9.15667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44923e+04 -1.52915e+04 -1.25846e+05 3.16796e+04 -9.41661e+04 Temperature Pressure (bar) Constr. rmsd 3.03030e+02 -5.78034e+01 1.98280e-04 DD step 20408499 load imb.: force 20.1% Step Time Lambda 20408500 408170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15138e+03 1.20289e+04 2.27732e+01 5.97982e+01 -9.15812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47492e+04 -1.52353e+04 -1.26303e+05 3.11192e+04 -9.51836e+04 Temperature Pressure (bar) Constr. rmsd 2.97671e+02 9.49698e+01 1.83843e-04 DD step 20408999 load imb.: force 18.3% Step Time Lambda 20409000 408180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02224e+03 1.21626e+04 3.35149e+01 6.71406e+01 -9.10206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39994e+04 -1.52201e+04 -1.24955e+05 3.15847e+04 -9.33698e+04 Temperature Pressure (bar) Constr. rmsd 3.02124e+02 -2.78751e+01 1.98972e-04 DD step 20409499 load imb.: force 20.4% Step Time Lambda 20409500 408190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05977e+03 1.23233e+04 2.25067e+01 6.45938e+01 -9.14979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45994e+04 -1.53828e+04 -1.26010e+05 3.19961e+04 -9.40138e+04 Temperature Pressure (bar) Constr. rmsd 3.06058e+02 -4.57586e+01 1.92544e-04 DD step 20409999 load imb.: force 17.9% Step Time Lambda 20410000 408200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18647e+03 1.22111e+04 2.95487e+01 7.90904e+01 -9.08725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49753e+04 -1.52973e+04 -1.25639e+05 3.13050e+04 -9.43338e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 1.00837e+02 1.96047e-04 DD step 20410499 load imb.: force 19.7% Step Time Lambda 20410500 408210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94379e+03 1.23990e+04 1.73345e+01 5.51559e+01 -9.11318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48970e+04 -1.52442e+04 -1.25858e+05 3.12575e+04 -9.46003e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 -1.23418e+02 1.93427e-04 DD step 20410999 load imb.: force 17.7% Step Time Lambda 20411000 408220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13658e+03 1.22260e+04 4.60850e+01 6.44600e+01 -9.13045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47041e+04 -1.52722e+04 -1.25808e+05 3.16723e+04 -9.41354e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 8.63998e+01 1.94499e-04 DD step 20411499 load imb.: force 18.7% Step Time Lambda 20411500 408230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26483e+03 1.23301e+04 2.72094e+01 6.95056e+01 -9.07624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49097e+04 -1.53022e+04 -1.25283e+05 3.14983e+04 -9.37843e+04 Temperature Pressure (bar) Constr. rmsd 3.01297e+02 7.85236e+01 1.99323e-04 DD step 20411999 load imb.: force 19.6% Step Time Lambda 20412000 408240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87998e+03 1.22648e+04 3.01691e+01 6.13231e+01 -9.13459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54204e+04 -1.52188e+04 -1.26749e+05 3.13952e+04 -9.53536e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 2.50092e+01 2.02656e-04 DD step 20412499 load imb.: force 20.1% Step Time Lambda 20412500 408250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91355e+03 1.20335e+04 3.96333e+01 6.08278e+01 -9.10871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39086e+04 -1.50537e+04 -1.25002e+05 3.20155e+04 -9.29863e+04 Temperature Pressure (bar) Constr. rmsd 3.06244e+02 -4.27254e+01 1.94679e-04 DD step 20412999 load imb.: force 23.0% Step Time Lambda 20413000 408260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08584e+03 1.25141e+04 2.55261e+01 7.94388e+01 -9.10600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50831e+04 -1.53950e+04 -1.25833e+05 3.16481e+04 -9.41851e+04 Temperature Pressure (bar) Constr. rmsd 3.02730e+02 3.03242e+01 1.94470e-04 DD step 20413499 load imb.: force 20.7% Step Time Lambda 20413500 408270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00042e+03 1.23679e+04 2.03394e+01 6.80301e+01 -9.09283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48141e+04 -1.51632e+04 -1.25449e+05 3.12577e+04 -9.41912e+04 Temperature Pressure (bar) Constr. rmsd 2.98995e+02 1.13964e+02 1.96485e-04 DD step 20413999 load imb.: force 20.4% Step Time Lambda 20414000 408280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09262e+03 1.23893e+04 3.05023e+01 6.70810e+01 -9.16403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47671e+04 -1.52234e+04 -1.26051e+05 3.12272e+04 -9.48240e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 -5.11525e+01 2.07165e-04 DD step 20414499 load imb.: force 21.2% Step Time Lambda 20414500 408290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10082e+03 1.21327e+04 3.14648e+01 7.00435e+01 -9.10489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44686e+04 -1.52730e+04 -1.25456e+05 3.14137e+04 -9.40419e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 -7.89081e+01 1.92750e-04 DD step 20414999 load imb.: force 17.3% Step Time Lambda 20415000 408300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02764e+03 1.23640e+04 3.07319e+01 7.09159e+01 -9.05770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43595e+04 -1.52300e+04 -1.24673e+05 3.12600e+04 -9.34133e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 -6.77880e+01 1.95200e-04 DD step 20415499 load imb.: force 18.4% Step Time Lambda 20415500 408310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14462e+03 1.22845e+04 2.40344e+01 7.69065e+01 -9.14055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45240e+04 -1.52141e+04 -1.25614e+05 3.14359e+04 -9.41776e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 -6.33011e+01 1.92612e-04 DD step 20415999 load imb.: force 16.5% Step Time Lambda 20416000 408320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03918e+03 1.19723e+04 2.99410e+01 6.24116e+01 -9.14079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44148e+04 -1.51526e+04 -1.25871e+05 3.13764e+04 -9.44951e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 1.59489e+01 1.91661e-04 DD step 20416499 load imb.: force 17.4% Step Time Lambda 20416500 408330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28609e+03 1.23343e+04 2.57607e+01 6.19175e+01 -9.13019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47296e+04 -1.53345e+04 -1.25658e+05 3.13480e+04 -9.43099e+04 Temperature Pressure (bar) Constr. rmsd 2.99859e+02 5.80296e+01 1.96534e-04 DD step 20416999 load imb.: force 19.5% Step Time Lambda 20417000 408340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00796e+03 1.22919e+04 3.98486e+01 5.86075e+01 -9.09538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47837e+04 -1.51934e+04 -1.25533e+05 3.16540e+04 -9.38786e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 4.50133e+01 1.95849e-04 DD step 20417499 load imb.: force 19.4% Step Time Lambda 20417500 408350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03285e+03 1.22395e+04 2.76393e+01 6.04572e+01 -9.10588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41747e+04 -1.52118e+04 -1.25085e+05 3.14849e+04 -9.36000e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 -7.27320e+01 1.97940e-04 DD step 20417999 load imb.: force 15.9% Step Time Lambda 20418000 408360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10564e+03 1.23544e+04 3.26740e+01 6.36512e+01 -9.08431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47403e+04 -1.52929e+04 -1.25320e+05 3.20062e+04 -9.33137e+04 Temperature Pressure (bar) Constr. rmsd 3.06155e+02 -2.89190e+01 2.10889e-04 DD step 20418499 load imb.: force 18.3% Step Time Lambda 20418500 408370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09567e+03 1.21067e+04 2.38103e+01 6.51786e+01 -9.14465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41790e+04 -1.52703e+04 -1.25604e+05 3.14863e+04 -9.41181e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 -7.05993e+00 1.95650e-04 DD step 20418999 load imb.: force 20.0% Step Time Lambda 20419000 408380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94364e+03 1.23323e+04 2.45885e+01 5.62321e+01 -9.08206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46686e+04 -1.51589e+04 -1.25291e+05 3.11515e+04 -9.41398e+04 Temperature Pressure (bar) Constr. rmsd 2.97979e+02 -9.26535e+01 1.90218e-04 DD step 20419499 load imb.: force 20.1% Step Time Lambda 20419500 408390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06712e+03 1.21688e+04 2.90927e+01 5.57028e+01 -9.12826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48204e+04 -1.53431e+04 -1.26125e+05 3.11496e+04 -9.49758e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 -1.15420e+01 1.97875e-04 DD step 20419999 load imb.: force 19.0% Step Time Lambda 20420000 408400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99682e+03 1.23900e+04 3.03611e+01 7.68649e+01 -9.09596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49664e+04 -1.52538e+04 -1.25686e+05 3.08628e+04 -9.48231e+04 Temperature Pressure (bar) Constr. rmsd 2.95217e+02 -1.31082e+01 1.92282e-04 DD step 20420499 load imb.: force 19.8% Step Time Lambda 20420500 408410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93952e+03 1.24409e+04 3.61328e+01 6.08167e+01 -9.14043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46134e+04 -1.52944e+04 -1.25835e+05 3.10862e+04 -9.47485e+04 Temperature Pressure (bar) Constr. rmsd 2.97354e+02 -1.47093e+01 1.91032e-04 DD step 20420999 load imb.: force 18.9% Step Time Lambda 20421000 408420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25114e+03 1.22904e+04 4.21711e+01 7.69384e+01 -9.07577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46866e+04 -1.50535e+04 -1.24837e+05 3.07196e+04 -9.41174e+04 Temperature Pressure (bar) Constr. rmsd 2.93848e+02 8.46919e+00 2.02485e-04 DD step 20421499 load imb.: force 17.0% Step Time Lambda 20421500 408430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83860e+03 1.21236e+04 2.44862e+01 5.51809e+01 -9.12382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47316e+04 -1.51770e+04 -1.26105e+05 3.15946e+04 -9.45103e+04 Temperature Pressure (bar) Constr. rmsd 3.02217e+02 9.47803e+00 2.04031e-04 DD step 20421999 load imb.: force 17.7% Step Time Lambda 20422000 408440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86955e+03 1.21199e+04 3.95288e+01 6.65917e+01 -9.07195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42059e+04 -1.50790e+04 -1.24909e+05 3.12985e+04 -9.36103e+04 Temperature Pressure (bar) Constr. rmsd 2.99385e+02 4.31019e+01 1.95407e-04 DD step 20422499 load imb.: force 18.8% Step Time Lambda 20422500 408450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14172e+03 1.23252e+04 2.69491e+01 7.88084e+01 -9.16645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48152e+04 -1.52444e+04 -1.26151e+05 3.15867e+04 -9.45647e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 -5.22599e+01 2.01746e-04 DD step 20422999 load imb.: force 16.3% Step Time Lambda 20423000 408460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21826e+03 1.19258e+04 2.52417e+01 4.96601e+01 -9.10700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44691e+04 -1.51269e+04 -1.25447e+05 3.17825e+04 -9.36647e+04 Temperature Pressure (bar) Constr. rmsd 3.04015e+02 3.03816e+01 2.01478e-04 DD step 20423499 load imb.: force 18.8% Step Time Lambda 20423500 408470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10721e+03 1.22228e+04 2.01071e+01 7.69386e+01 -9.13369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42394e+04 -1.50379e+04 -1.25187e+05 3.09058e+04 -9.42813e+04 Temperature Pressure (bar) Constr. rmsd 2.95629e+02 -5.09117e+01 1.90826e-04 DD step 20423999 load imb.: force 18.2% Step Time Lambda 20424000 408480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98306e+03 1.23696e+04 2.69892e+01 6.03579e+01 -9.04918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53807e+04 -1.51931e+04 -1.25626e+05 3.12030e+04 -9.44226e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 -3.79921e+01 1.99692e-04 DD step 20424499 load imb.: force 18.7% Step Time Lambda 20424500 408490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13158e+03 1.23154e+04 2.55223e+01 6.78703e+01 -9.15446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40455e+04 -1.51947e+04 -1.25244e+05 3.13146e+04 -9.39299e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 -8.69898e+01 2.02826e-04 DD step 20424999 load imb.: force 19.2% Step Time Lambda 20425000 408500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97390e+03 1.22571e+04 1.84470e+01 6.22164e+01 -9.11022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54283e+04 -1.53501e+04 -1.26569e+05 3.15205e+04 -9.50483e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 -2.14093e+01 1.92660e-04 DD step 20425499 load imb.: force 16.5% Step Time Lambda 20425500 408510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98781e+03 1.22241e+04 1.95292e+01 7.98464e+01 -9.10490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49134e+04 -1.52095e+04 -1.25861e+05 3.15349e+04 -9.43258e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 -1.05093e+01 1.88829e-04 DD step 20425999 load imb.: force 19.5% Step Time Lambda 20426000 408520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91125e+03 1.21297e+04 3.89795e+01 6.84201e+01 -9.12631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39062e+04 -1.51024e+04 -1.25123e+05 3.13890e+04 -9.37343e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 -6.07718e+00 1.95477e-04 DD step 20426499 load imb.: force 20.8% Step Time Lambda 20426500 408530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06401e+03 1.23407e+04 2.35288e+01 6.03366e+01 -9.09020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49895e+04 -1.52261e+04 -1.25629e+05 3.18268e+04 -9.38021e+04 Temperature Pressure (bar) Constr. rmsd 3.04439e+02 5.39678e+01 2.00586e-04 DD step 20426999 load imb.: force 16.8% Step Time Lambda 20427000 408540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29923e+03 1.22712e+04 2.29743e+01 7.72498e+01 -9.13270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48048e+04 -1.52772e+04 -1.25738e+05 3.14713e+04 -9.42671e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 -9.91412e+01 1.84584e-04 DD step 20427499 load imb.: force 22.6% Step Time Lambda 20427500 408550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88663e+03 1.21621e+04 2.82659e+01 7.07041e+01 -9.06611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47184e+04 -1.52002e+04 -1.25432e+05 3.15792e+04 -9.38529e+04 Temperature Pressure (bar) Constr. rmsd 3.02070e+02 3.90679e+01 2.01282e-04 DD step 20427999 load imb.: force 16.1% Step Time Lambda 20428000 408560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13710e+03 1.23164e+04 3.29495e+01 6.13747e+01 -9.15680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49381e+04 -1.52765e+04 -1.26235e+05 3.16262e+04 -9.46086e+04 Temperature Pressure (bar) Constr. rmsd 3.02520e+02 5.46933e+00 1.94133e-04 DD step 20428499 load imb.: force 19.3% Step Time Lambda 20428500 408570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08699e+03 1.20232e+04 1.98224e+01 7.11231e+01 -9.11711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46979e+04 -1.52291e+04 -1.25897e+05 3.16170e+04 -9.42798e+04 Temperature Pressure (bar) Constr. rmsd 3.02432e+02 1.29977e+02 2.03137e-04 DD step 20428999 load imb.: force 17.5% Step Time Lambda 20429000 408580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12789e+03 1.21338e+04 2.37186e+01 5.08535e+01 -9.07644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38409e+04 -1.51714e+04 -1.24440e+05 3.15451e+04 -9.28954e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 3.21448e+01 1.89999e-04 DD step 20429499 load imb.: force 21.2% Step Time Lambda 20429500 408590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15044e+03 1.21997e+04 1.92014e+01 5.79919e+01 -9.17114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47762e+04 -1.51645e+04 -1.26225e+05 3.13796e+04 -9.48450e+04 Temperature Pressure (bar) Constr. rmsd 3.00161e+02 2.53169e+01 1.87963e-04 DD step 20429999 load imb.: force 20.4% Step Time Lambda 20430000 408600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01401e+03 1.22487e+04 3.24449e+01 6.99796e+01 -9.12089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49101e+04 -1.52368e+04 -1.25991e+05 3.11091e+04 -9.48815e+04 Temperature Pressure (bar) Constr. rmsd 2.97574e+02 6.05137e+01 1.90084e-04 DD step 20430499 load imb.: force 19.3% Step Time Lambda 20430500 408610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12357e+03 1.22472e+04 3.93092e+01 6.13349e+01 -9.13148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49332e+04 -1.53076e+04 -1.26084e+05 3.13229e+04 -9.47612e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 -1.77252e+01 1.89271e-04 DD step 20430999 load imb.: force 18.6% Step Time Lambda 20431000 408620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06552e+03 1.24430e+04 2.64826e+01 6.45699e+01 -9.11142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51876e+04 -1.52435e+04 -1.25946e+05 3.12187e+04 -9.47270e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 8.90856e+01 1.96212e-04 DD step 20431499 load imb.: force 18.4% Step Time Lambda 20431500 408630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02285e+03 1.23325e+04 1.39849e+01 6.20662e+01 -9.09130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48197e+04 -1.54416e+04 -1.25743e+05 3.12235e+04 -9.45194e+04 Temperature Pressure (bar) Constr. rmsd 2.98668e+02 -3.71646e+01 1.99726e-04 DD step 20431999 load imb.: force 18.1% Step Time Lambda 20432000 408640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09964e+03 1.23041e+04 2.42537e+01 6.54800e+01 -9.10529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53721e+04 -1.53222e+04 -1.26254e+05 3.15249e+04 -9.47290e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 1.27735e-01 1.95923e-04 DD step 20432499 load imb.: force 18.7% Step Time Lambda 20432500 408650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12984e+03 1.23807e+04 2.18445e+01 5.30861e+01 -9.12843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53085e+04 -1.53575e+04 -1.26365e+05 3.20508e+04 -9.43139e+04 Temperature Pressure (bar) Constr. rmsd 3.06582e+02 5.12689e+01 2.00097e-04 DD step 20432999 load imb.: force 16.8% Step Time Lambda 20433000 408660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21581e+03 1.21659e+04 2.14769e+01 6.59057e+01 -9.15206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46114e+04 -1.51061e+04 -1.25769e+05 3.18522e+04 -9.39169e+04 Temperature Pressure (bar) Constr. rmsd 3.04682e+02 2.02607e+01 2.07845e-04 DD step 20433499 load imb.: force 20.0% Step Time Lambda 20433500 408670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99346e+03 1.22435e+04 1.72300e+01 6.77830e+01 -9.08044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51452e+04 -1.52843e+04 -1.25912e+05 3.13963e+04 -9.45156e+04 Temperature Pressure (bar) Constr. rmsd 3.00321e+02 1.75682e+00 1.89521e-04 DD step 20433999 load imb.: force 17.6% Step Time Lambda 20434000 408680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04741e+03 1.23824e+04 3.77652e+01 4.95148e+01 -9.08993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50737e+04 -1.52476e+04 -1.25704e+05 3.15733e+04 -9.41302e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 -1.36396e+01 1.91497e-04 DD step 20434499 load imb.: force 20.9% Step Time Lambda 20434500 408690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22775e+03 1.23926e+04 2.33515e+01 6.13149e+01 -9.07743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45020e+04 -1.52480e+04 -1.24819e+05 3.16523e+04 -9.31671e+04 Temperature Pressure (bar) Constr. rmsd 3.02770e+02 -5.28022e+01 1.97346e-04 DD step 20434999 load imb.: force 18.2% Step Time Lambda 20435000 408700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93628e+03 1.21914e+04 3.70844e+01 7.84978e+01 -9.07587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52677e+04 -1.51135e+04 -1.25897e+05 3.17134e+04 -9.41832e+04 Temperature Pressure (bar) Constr. rmsd 3.03354e+02 7.61151e+01 1.95425e-04 DD step 20435499 load imb.: force 17.3% Step Time Lambda 20435500 408710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89208e+03 1.25374e+04 2.59656e+01 7.45105e+01 -9.08852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48717e+04 -1.52517e+04 -1.25479e+05 3.13330e+04 -9.41457e+04 Temperature Pressure (bar) Constr. rmsd 2.99715e+02 -3.11511e+01 1.97082e-04 DD step 20435999 load imb.: force 18.2% Step Time Lambda 20436000 408720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13885e+03 1.22324e+04 5.04320e+01 6.13297e+01 -9.11525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49990e+04 -1.51610e+04 -1.25829e+05 3.15882e+04 -9.42413e+04 Temperature Pressure (bar) Constr. rmsd 3.02156e+02 3.38354e+01 1.92518e-04 DD step 20436499 load imb.: force 18.4% Step Time Lambda 20436500 408730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90560e+03 1.24741e+04 2.75757e+01 7.05993e+01 -9.16837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45186e+04 -1.53170e+04 -1.26041e+05 3.16820e+04 -9.43593e+04 Temperature Pressure (bar) Constr. rmsd 3.03054e+02 3.94161e+01 1.91610e-04 DD step 20436999 load imb.: force 20.5% Step Time Lambda 20437000 408740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00205e+03 1.24197e+04 1.59475e+01 7.93234e+01 -9.13802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50500e+04 -1.52733e+04 -1.26186e+05 3.12466e+04 -9.49399e+04 Temperature Pressure (bar) Constr. rmsd 2.98889e+02 -8.13991e+01 1.97233e-04 DD step 20437499 load imb.: force 20.1% Step Time Lambda 20437500 408750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01769e+03 1.23862e+04 3.93823e+01 7.20630e+01 -9.14331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54160e+04 -1.54399e+04 -1.26774e+05 3.17548e+04 -9.50189e+04 Temperature Pressure (bar) Constr. rmsd 3.03750e+02 -1.64416e+01 1.96921e-04 DD step 20437999 load imb.: force 19.0% Step Time Lambda 20438000 408760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89239e+03 1.23737e+04 4.50087e+01 6.15240e+01 -9.06420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49187e+04 -1.52157e+04 -1.25404e+05 3.09155e+04 -9.44883e+04 Temperature Pressure (bar) Constr. rmsd 2.95722e+02 4.00435e+01 2.00938e-04 DD step 20438499 load imb.: force 17.4% Step Time Lambda 20438500 408770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19745e+03 1.25137e+04 4.06335e+01 6.98417e+01 -9.08661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55123e+04 -1.55306e+04 -1.26087e+05 3.14181e+04 -9.46693e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 -1.30710e+01 1.87371e-04 DD step 20438999 load imb.: force 19.5% Step Time Lambda 20439000 408780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01531e+03 1.24841e+04 2.46551e+01 7.32669e+01 -9.05502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53559e+04 -1.54367e+04 -1.25745e+05 3.12504e+04 -9.44951e+04 Temperature Pressure (bar) Constr. rmsd 2.98925e+02 7.97580e+01 2.04914e-04 DD step 20439499 load imb.: force 17.4% Step Time Lambda 20439500 408790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16969e+03 1.20589e+04 5.39611e+01 6.35338e+01 -9.12455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49240e+04 -1.51150e+04 -1.25938e+05 3.14497e+04 -9.44888e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 9.92052e+01 2.02807e-04 DD step 20439999 load imb.: force 17.5% Step Time Lambda 20440000 408800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01437e+03 1.20616e+04 3.65647e+01 6.17670e+01 -9.09766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43146e+04 -1.51170e+04 -1.25234e+05 3.12887e+04 -9.39451e+04 Temperature Pressure (bar) Constr. rmsd 2.99292e+02 3.72011e+01 1.97955e-04 DD step 20440499 load imb.: force 18.5% Step Time Lambda 20440500 408810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16374e+03 1.21375e+04 4.49694e+01 8.12990e+01 -9.13184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49574e+04 -1.53555e+04 -1.26204e+05 3.12249e+04 -9.49789e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 2.36691e+01 1.97587e-04 DD step 20440999 load imb.: force 22.4% Step Time Lambda 20441000 408820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08212e+03 1.22397e+04 3.83936e+01 5.06017e+01 -9.12175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47493e+04 -1.53101e+04 -1.25866e+05 3.18634e+04 -9.40026e+04 Temperature Pressure (bar) Constr. rmsd 3.04789e+02 -1.71112e+01 2.06891e-04 DD step 20441499 load imb.: force 20.8% Step Time Lambda 20441500 408830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98646e+03 1.20038e+04 5.69937e+01 4.73592e+01 -9.11540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44565e+04 -1.51943e+04 -1.25710e+05 3.15455e+04 -9.41648e+04 Temperature Pressure (bar) Constr. rmsd 3.01748e+02 6.91803e+01 1.88729e-04 DD step 20441999 load imb.: force 20.0% Step Time Lambda 20442000 408840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13431e+03 1.22523e+04 3.22421e+01 5.96288e+01 -9.14148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47450e+04 -1.52528e+04 -1.25934e+05 3.20451e+04 -9.38891e+04 Temperature Pressure (bar) Constr. rmsd 3.06527e+02 -1.08419e-01 2.08330e-04 DD step 20442499 load imb.: force 20.8% Step Time Lambda 20442500 408850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21858e+03 1.22936e+04 3.99489e+01 6.86320e+01 -9.17358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42805e+04 -1.51798e+04 -1.25575e+05 3.17611e+04 -9.38142e+04 Temperature Pressure (bar) Constr. rmsd 3.03810e+02 -2.38516e+01 2.02127e-04 DD step 20442999 load imb.: force 18.0% Step Time Lambda 20443000 408860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03903e+03 1.22535e+04 3.98729e+01 6.48593e+01 -9.11449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45499e+04 -1.52978e+04 -1.25595e+05 3.18195e+04 -9.37758e+04 Temperature Pressure (bar) Constr. rmsd 3.04369e+02 -4.24689e+00 2.04944e-04 DD step 20443499 load imb.: force 21.3% Step Time Lambda 20443500 408870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13685e+03 1.21309e+04 1.70170e+01 4.78901e+01 -9.12964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44826e+04 -1.53800e+04 -1.25826e+05 3.16142e+04 -9.42121e+04 Temperature Pressure (bar) Constr. rmsd 3.02405e+02 5.56955e+01 1.95864e-04 DD step 20443999 load imb.: force 20.5% Step Time Lambda 20444000 408880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12055e+03 1.21321e+04 2.66383e+01 5.72560e+01 -9.12552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45862e+04 -1.51573e+04 -1.25662e+05 3.13172e+04 -9.43450e+04 Temperature Pressure (bar) Constr. rmsd 2.99564e+02 -7.82767e+00 1.84070e-04 DD step 20444499 load imb.: force 18.4% Step Time Lambda 20444500 408890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19323e+03 1.22233e+04 2.59746e+01 5.12030e+01 -9.09221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48842e+04 -1.53121e+04 -1.25625e+05 3.12442e+04 -9.43804e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 -4.25569e+01 1.87596e-04 DD step 20444999 load imb.: force 16.7% Step Time Lambda 20445000 408900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08401e+03 1.23586e+04 4.63172e+01 7.08621e+01 -9.16738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49774e+04 -1.53599e+04 -1.26451e+05 3.10465e+04 -9.54048e+04 Temperature Pressure (bar) Constr. rmsd 2.96975e+02 5.24804e+01 1.90061e-04 DD step 20445499 load imb.: force 21.6% Step Time Lambda 20445500 408910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11016e+03 1.21829e+04 2.77574e+01 4.70079e+01 -9.15757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51649e+04 -1.52436e+04 -1.26616e+05 3.14351e+04 -9.51812e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 3.14388e+00 1.91335e-04 DD step 20445999 load imb.: force 17.1% Step Time Lambda 20446000 408920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16158e+03 1.21382e+04 4.87835e+01 4.73630e+01 -9.15007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44374e+04 -1.51427e+04 -1.25685e+05 3.13535e+04 -9.43313e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 7.33125e+00 1.95333e-04 DD step 20446499 load imb.: force 18.7% Step Time Lambda 20446500 408930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88454e+03 1.23812e+04 4.44206e+01 7.82930e+01 -9.09784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50982e+04 -1.52108e+04 -1.25899e+05 3.13293e+04 -9.45697e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 6.56900e+01 2.05151e-04 DD step 20446999 load imb.: force 19.2% Step Time Lambda 20447000 408940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15252e+03 1.21148e+04 2.74957e+01 6.00315e+01 -9.10691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44312e+04 -1.51682e+04 -1.25314e+05 3.19723e+04 -9.33413e+04 Temperature Pressure (bar) Constr. rmsd 3.05831e+02 -3.15857e+01 2.04994e-04 DD step 20447499 load imb.: force 21.0% Step Time Lambda 20447500 408950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96557e+03 1.21113e+04 3.29981e+01 7.17682e+01 -9.20495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42035e+04 -1.51166e+04 -1.26188e+05 3.11579e+04 -9.50302e+04 Temperature Pressure (bar) Constr. rmsd 2.98040e+02 4.15892e+01 1.85349e-04 DD step 20447999 load imb.: force 16.9% Step Time Lambda 20448000 408960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15868e+03 1.23349e+04 3.85114e+01 4.82114e+01 -9.12492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46915e+04 -1.52999e+04 -1.25660e+05 3.13411e+04 -9.43193e+04 Temperature Pressure (bar) Constr. rmsd 2.99793e+02 -6.55256e+01 1.97655e-04 DD step 20448499 load imb.: force 21.0% Step Time Lambda 20448500 408970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27758e+03 1.21604e+04 2.71556e+01 5.10380e+01 -9.20254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47610e+04 -1.53841e+04 -1.26654e+05 3.15011e+04 -9.51533e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 -2.94808e+01 1.87494e-04 DD step 20448999 load imb.: force 20.4% Step Time Lambda 20449000 408980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04179e+03 1.24582e+04 2.36760e+01 4.59375e+01 -9.12391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45088e+04 -1.52574e+04 -1.25436e+05 3.15068e+04 -9.39288e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 3.17093e+00 1.90050e-04 DD step 20449499 load imb.: force 21.1% Step Time Lambda 20449500 408990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82321e+03 1.21231e+04 3.26554e+01 4.53641e+01 -9.11739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44760e+04 -1.51539e+04 -1.25780e+05 3.12843e+04 -9.44953e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 -8.51297e+01 1.87776e-04 DD step 20449999 load imb.: force 19.9% Step Time Lambda 20450000 409000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85400e+03 1.22914e+04 2.71773e+01 5.62154e+01 -9.14131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48569e+04 -1.51503e+04 -1.26192e+05 3.10766e+04 -9.51150e+04 Temperature Pressure (bar) Constr. rmsd 2.97262e+02 5.69046e+01 1.88596e-04 DD step 20450499 load imb.: force 21.5% Step Time Lambda 20450500 409010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90299e+03 1.21485e+04 3.42837e+01 5.56291e+01 -9.14315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40928e+04 -1.52043e+04 -1.25587e+05 3.15660e+04 -9.40213e+04 Temperature Pressure (bar) Constr. rmsd 3.01944e+02 -1.47964e+02 1.96197e-04 DD step 20450999 load imb.: force 21.8% Step Time Lambda 20451000 409020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04281e+03 1.22076e+04 3.09028e+01 7.65071e+01 -9.08528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52839e+04 -1.52770e+04 -1.26056e+05 3.14145e+04 -9.46415e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 -5.76428e+01 1.97322e-04 DD step 20451499 load imb.: force 17.4% Step Time Lambda 20451500 409030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11426e+03 1.22490e+04 3.27883e+01 5.80256e+01 -9.09480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48813e+04 -1.53396e+04 -1.25715e+05 3.14871e+04 -9.42278e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 1.02443e+01 1.98233e-04 DD step 20451999 load imb.: force 23.4% Step Time Lambda 20452000 409040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28721e+03 1.24546e+04 2.76080e+01 7.91756e+01 -9.12422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53923e+04 -1.55066e+04 -1.26292e+05 3.09624e+04 -9.53301e+04 Temperature Pressure (bar) Constr. rmsd 2.96171e+02 2.64652e+01 1.92219e-04 DD step 20452499 load imb.: force 20.6% Step Time Lambda 20452500 409050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10292e+03 1.22212e+04 1.99515e+01 5.83274e+01 -9.11866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49210e+04 -1.51584e+04 -1.25863e+05 3.20843e+04 -9.37792e+04 Temperature Pressure (bar) Constr. rmsd 3.06902e+02 6.31296e+01 2.02388e-04 DD step 20452999 load imb.: force 20.0% Step Time Lambda 20453000 409060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00286e+03 1.24083e+04 3.18429e+01 4.94694e+01 -9.08279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52583e+04 -1.54520e+04 -1.26046e+05 3.14767e+04 -9.45690e+04 Temperature Pressure (bar) Constr. rmsd 3.01090e+02 2.59007e+01 1.98790e-04 DD step 20453499 load imb.: force 20.2% Step Time Lambda 20453500 409070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11627e+03 1.23205e+04 3.89790e+01 5.51225e+01 -9.08461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45639e+04 -1.53014e+04 -1.25181e+05 3.11926e+04 -9.39879e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 -2.70789e+00 1.84004e-04 DD step 20453999 load imb.: force 19.2% Step Time Lambda 20454000 409080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00613e+03 1.21961e+04 3.34437e+01 5.55103e+01 -9.10714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49082e+04 -1.53180e+04 -1.26006e+05 3.07800e+04 -9.52264e+04 Temperature Pressure (bar) Constr. rmsd 2.94426e+02 6.28047e+01 1.99856e-04 DD step 20454499 load imb.: force 19.0% Step Time Lambda 20454500 409090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12336e+03 1.24203e+04 1.99454e+01 5.40185e+01 -9.06898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52429e+04 -1.52974e+04 -1.25612e+05 3.17172e+04 -9.38951e+04 Temperature Pressure (bar) Constr. rmsd 3.03391e+02 1.14041e+02 1.88184e-04 DD step 20454999 load imb.: force 22.2% Step Time Lambda 20455000 409100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01579e+03 1.24989e+04 2.27069e+01 4.59627e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49575e+04 -1.53634e+04 -1.25866e+05 3.16200e+04 -9.42463e+04 Temperature Pressure (bar) Constr. rmsd 3.02460e+02 -1.50708e+01 2.03503e-04 DD step 20455499 load imb.: force 20.1% Step Time Lambda 20455500 409110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03961e+03 1.21938e+04 2.24672e+01 5.94498e+01 -9.13388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44419e+04 -1.52967e+04 -1.25762e+05 3.06847e+04 -9.50774e+04 Temperature Pressure (bar) Constr. rmsd 2.93514e+02 -3.70601e+01 1.86693e-04 DD step 20455999 load imb.: force 17.4% Step Time Lambda 20456000 409120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11597e+03 1.23502e+04 3.56222e+01 5.59938e+01 -9.10232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47791e+04 -1.52378e+04 -1.25482e+05 3.12220e+04 -9.42603e+04 Temperature Pressure (bar) Constr. rmsd 2.98653e+02 -5.77983e+01 1.88390e-04 DD step 20456499 load imb.: force 16.9% Step Time Lambda 20456500 409130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97539e+03 1.20872e+04 4.38658e+01 5.70583e+01 -9.13977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42646e+04 -1.52460e+04 -1.25745e+05 3.10102e+04 -9.47346e+04 Temperature Pressure (bar) Constr. rmsd 2.96628e+02 8.35422e+00 2.05284e-04 DD step 20456999 load imb.: force 18.9% Step Time Lambda 20457000 409140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92497e+03 1.23425e+04 1.23931e+01 5.94443e+01 -9.07495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57839e+04 -1.53585e+04 -1.26553e+05 3.10780e+04 -9.54746e+04 Temperature Pressure (bar) Constr. rmsd 2.97276e+02 1.16907e+02 1.93360e-04 DD step 20457499 load imb.: force 18.5% Step Time Lambda 20457500 409150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05615e+03 1.23524e+04 2.82070e+01 8.35910e+01 -9.06237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54761e+04 -1.53060e+04 -1.25885e+05 3.16942e+04 -9.41912e+04 Temperature Pressure (bar) Constr. rmsd 3.03170e+02 7.20525e+01 2.06466e-04 DD step 20457999 load imb.: force 18.5% Step Time Lambda 20458000 409160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99874e+03 1.21297e+04 3.54559e+01 6.14900e+01 -9.11013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45293e+04 -1.51189e+04 -1.25524e+05 3.12931e+04 -9.42310e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 2.35579e+01 1.91180e-04 DD step 20458499 load imb.: force 19.7% Step Time Lambda 20458500 409170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93913e+03 1.23536e+04 3.29456e+01 7.49890e+01 -9.10956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52907e+04 -1.52378e+04 -1.26223e+05 3.14453e+04 -9.47781e+04 Temperature Pressure (bar) Constr. rmsd 3.00789e+02 2.57821e+01 2.00708e-04 DD step 20458999 load imb.: force 18.7% Step Time Lambda 20459000 409180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98991e+03 1.21959e+04 1.93975e+01 6.52592e+01 -9.10732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45601e+04 -1.51106e+04 -1.25473e+05 3.13421e+04 -9.41313e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 2.00677e+01 1.99163e-04 DD step 20459499 load imb.: force 20.4% Step Time Lambda 20459500 409190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14626e+03 1.20279e+04 2.88264e+01 5.86412e+01 -9.10302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49878e+04 -1.51976e+04 -1.25954e+05 3.14264e+04 -9.45275e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 1.41678e+02 1.93901e-04 DD step 20459999 load imb.: force 19.4% Step Time Lambda 20460000 409200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88832e+03 1.21643e+04 2.68398e+01 7.55850e+01 -9.10360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44401e+04 -1.51349e+04 -1.25456e+05 3.12549e+04 -9.42012e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 -5.44085e+01 1.92592e-04 DD step 20460499 load imb.: force 18.1% Step Time Lambda 20460500 409210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02402e+03 1.21535e+04 3.08529e+01 5.09073e+01 -9.09385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44899e+04 -1.51190e+04 -1.25288e+05 3.19446e+04 -9.33434e+04 Temperature Pressure (bar) Constr. rmsd 3.05566e+02 -2.60228e+01 1.99233e-04 DD step 20460999 load imb.: force 18.3% Step Time Lambda 20461000 409220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09345e+03 1.22824e+04 3.94978e+01 5.92844e+01 -9.11793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48002e+04 -1.53187e+04 -1.25824e+05 3.17317e+04 -9.40918e+04 Temperature Pressure (bar) Constr. rmsd 3.03530e+02 -1.30108e+01 2.00859e-04 DD step 20461499 load imb.: force 21.9% Step Time Lambda 20461500 409230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05363e+03 1.24338e+04 2.22536e+01 6.13152e+01 -9.15474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53272e+04 -1.53516e+04 -1.26655e+05 3.18403e+04 -9.48149e+04 Temperature Pressure (bar) Constr. rmsd 3.04568e+02 3.22916e+01 1.96235e-04 DD step 20461999 load imb.: force 19.7% Step Time Lambda 20462000 409240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02716e+03 1.21095e+04 1.73009e+01 6.61907e+01 -9.16319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37655e+04 -1.50349e+04 -1.25212e+05 3.13143e+04 -9.38979e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 -3.36502e+01 1.96244e-04 DD step 20462499 load imb.: force 22.9% Step Time Lambda 20462500 409250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97982e+03 1.21582e+04 1.90874e+01 7.66698e+01 -9.08215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49031e+04 -1.53053e+04 -1.25796e+05 3.17067e+04 -9.40893e+04 Temperature Pressure (bar) Constr. rmsd 3.03290e+02 -3.14295e+01 1.99590e-04 DD step 20462999 load imb.: force 19.9% Step Time Lambda 20463000 409260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19084e+03 1.20267e+04 2.82371e+01 7.15315e+01 -9.16552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43118e+04 -1.52334e+04 -1.25883e+05 3.10867e+04 -9.47963e+04 Temperature Pressure (bar) Constr. rmsd 2.97360e+02 -4.11677e+01 2.00245e-04 DD step 20463499 load imb.: force 20.6% Step Time Lambda 20463500 409270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98417e+03 1.21339e+04 3.66001e+01 7.15648e+01 -9.13781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41490e+04 -1.51167e+04 -1.25418e+05 3.12440e+04 -9.41735e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 -3.80336e+01 1.89476e-04 DD step 20463999 load imb.: force 21.3% Step Time Lambda 20464000 409280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11315e+03 1.22734e+04 3.56955e+01 5.58565e+01 -9.12528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50240e+04 -1.52300e+04 -1.26029e+05 3.23219e+04 -9.37068e+04 Temperature Pressure (bar) Constr. rmsd 3.09175e+02 5.02040e+01 2.02154e-04 DD step 20464499 load imb.: force 20.1% Step Time Lambda 20464500 409290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08665e+03 1.22470e+04 2.33135e+01 5.59911e+01 -9.07770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53151e+04 -1.53118e+04 -1.25991e+05 3.13996e+04 -9.45913e+04 Temperature Pressure (bar) Constr. rmsd 3.00352e+02 9.58036e+01 1.89999e-04 DD step 20464999 load imb.: force 20.5% Step Time Lambda 20465000 409300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14100e+03 1.23783e+04 2.84299e+01 7.54451e+01 -9.11410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46552e+04 -1.53516e+04 -1.25525e+05 3.13194e+04 -9.42053e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 -3.26191e+01 1.87633e-04 DD step 20465499 load imb.: force 18.4% Step Time Lambda 20465500 409310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21159e+03 1.22007e+04 3.81277e+01 7.10773e+01 -9.11918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45351e+04 -1.51753e+04 -1.25381e+05 3.18236e+04 -9.35570e+04 Temperature Pressure (bar) Constr. rmsd 3.04409e+02 5.96417e+01 2.01059e-04 DD step 20465999 load imb.: force 20.6% Step Time Lambda 20466000 409320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33751e+03 1.22829e+04 2.03046e+01 6.22617e+01 -9.16262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48493e+04 -1.52817e+04 -1.26054e+05 3.16821e+04 -9.43721e+04 Temperature Pressure (bar) Constr. rmsd 3.03055e+02 -8.59453e+01 2.02059e-04 DD step 20466499 load imb.: force 20.2% Step Time Lambda 20466500 409330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05263e+03 1.22915e+04 3.45969e+01 3.58764e+01 -9.06657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51568e+04 -1.52195e+04 -1.25627e+05 3.10788e+04 -9.45485e+04 Temperature Pressure (bar) Constr. rmsd 2.97284e+02 1.21820e+01 1.89216e-04 DD step 20466999 load imb.: force 24.3% Step Time Lambda 20467000 409340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00069e+03 1.23506e+04 3.41631e+01 5.65506e+01 -9.14216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48788e+04 -1.52662e+04 -1.26125e+05 3.13401e+04 -9.47845e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 -6.04880e+01 1.99565e-04 DD step 20467499 load imb.: force 18.4% Step Time Lambda 20467500 409350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91029e+03 1.22136e+04 1.89098e+01 5.16144e+01 -9.11050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51037e+04 -1.50497e+04 -1.26064e+05 3.14849e+04 -9.45791e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 7.28316e+01 2.03021e-04 DD step 20467999 load imb.: force 17.2% Step Time Lambda 20468000 409360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16693e+03 1.21984e+04 3.27430e+01 5.43428e+01 -9.08350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49852e+04 -1.51494e+04 -1.25517e+05 3.10593e+04 -9.44579e+04 Temperature Pressure (bar) Constr. rmsd 2.97097e+02 -2.68947e+01 1.90222e-04 DD step 20468499 load imb.: force 19.4% Step Time Lambda 20468500 409370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06118e+03 1.19733e+04 2.34515e+01 8.37856e+01 -9.15738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.52165e+04 -1.26318e+05 3.15167e+04 -9.48018e+04 Temperature Pressure (bar) Constr. rmsd 3.01473e+02 -3.10186e+01 1.99245e-04 DD step 20468999 load imb.: force 18.8% Step Time Lambda 20469000 409380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04523e+03 1.22188e+04 2.42157e+01 5.30034e+01 -9.16823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42901e+04 -1.51038e+04 -1.25735e+05 3.10950e+04 -9.46399e+04 Temperature Pressure (bar) Constr. rmsd 2.97439e+02 2.32394e+01 1.88617e-04 DD step 20469499 load imb.: force 19.0% Step Time Lambda 20469500 409390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03232e+03 1.23277e+04 3.12553e+01 6.07829e+01 -9.12576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46721e+04 -1.53559e+04 -1.25834e+05 3.10207e+04 -9.48129e+04 Temperature Pressure (bar) Constr. rmsd 2.96728e+02 -3.33678e+01 1.98876e-04 DD step 20469999 load imb.: force 17.5% Step Time Lambda 20470000 409400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04444e+03 1.21459e+04 4.22968e+01 5.87129e+01 -9.10797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40406e+04 -1.51239e+04 -1.24953e+05 3.12016e+04 -9.37512e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 3.40867e+01 1.92217e-04 DD step 20470499 load imb.: force 22.4% Step Time Lambda 20470500 409410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01123e+03 1.22540e+04 2.44792e+01 7.78450e+01 -9.10632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52002e+04 -1.50728e+04 -1.25969e+05 3.17256e+04 -9.42431e+04 Temperature Pressure (bar) Constr. rmsd 3.03471e+02 6.58709e+01 1.99577e-04 DD step 20470999 load imb.: force 18.8% Step Time Lambda 20471000 409420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09410e+03 1.24173e+04 3.47972e+01 6.87608e+01 -9.11842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54194e+04 -1.53496e+04 -1.26338e+05 3.13107e+04 -9.50275e+04 Temperature Pressure (bar) Constr. rmsd 2.99502e+02 8.78470e+01 2.11306e-04 DD step 20471499 load imb.: force 17.9% Step Time Lambda 20471500 409430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01090e+03 1.22266e+04 3.78001e+01 6.76593e+01 -9.09642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44824e+04 -1.51529e+04 -1.25257e+05 3.09990e+04 -9.42575e+04 Temperature Pressure (bar) Constr. rmsd 2.96521e+02 -1.12219e+02 1.88487e-04 DD step 20471999 load imb.: force 20.2% Step Time Lambda 20472000 409440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01290e+03 1.23727e+04 3.14141e+01 5.21929e+01 -9.12588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48611e+04 -1.53222e+04 -1.25973e+05 3.16617e+04 -9.43112e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 -8.14446e+01 2.03869e-04 DD step 20472499 load imb.: force 17.3% Step Time Lambda 20472500 409450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91779e+03 1.21830e+04 2.82462e+01 5.26162e+01 -9.17625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42144e+04 -1.51232e+04 -1.25918e+05 3.16494e+04 -9.42691e+04 Temperature Pressure (bar) Constr. rmsd 3.02742e+02 -2.91561e+01 1.97296e-04 DD step 20472999 load imb.: force 19.0% Step Time Lambda 20473000 409460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14003e+03 1.24116e+04 2.86176e+01 7.34475e+01 -9.16256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45110e+04 -1.53416e+04 -1.25825e+05 3.18366e+04 -9.39880e+04 Temperature Pressure (bar) Constr. rmsd 3.04532e+02 6.08572e+01 2.00272e-04 DD step 20473499 load imb.: force 18.7% Step Time Lambda 20473500 409470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07688e+03 1.22725e+04 2.30986e+01 5.13576e+01 -9.14276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47639e+04 -1.53438e+04 -1.26111e+05 3.16070e+04 -9.45044e+04 Temperature Pressure (bar) Constr. rmsd 3.02336e+02 -3.22494e+00 2.04248e-04 DD step 20473999 load imb.: force 19.5% Step Time Lambda 20474000 409480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05607e+03 1.24045e+04 2.26633e+01 8.17904e+01 -9.18294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45386e+04 -1.51401e+04 -1.25943e+05 3.14171e+04 -9.45260e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 -6.72104e+01 2.03145e-04 DD step 20474499 load imb.: force 18.9% Step Time Lambda 20474500 409490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91791e+03 1.22958e+04 2.30490e+01 8.43748e+01 -9.14959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49617e+04 -1.51648e+04 -1.26301e+05 3.09470e+04 -9.53543e+04 Temperature Pressure (bar) Constr. rmsd 2.96023e+02 8.19846e+01 1.83237e-04 DD step 20474999 load imb.: force 22.5% Step Time Lambda 20475000 409500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12690e+03 1.22178e+04 2.83101e+01 5.06007e+01 -9.11250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50382e+04 -1.51248e+04 -1.25864e+05 3.13220e+04 -9.45424e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 5.24338e+01 2.08695e-04 DD step 20475499 load imb.: force 21.7% Step Time Lambda 20475500 409510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94147e+03 1.22847e+04 2.40371e+01 4.83231e+01 -9.11523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45017e+04 -1.52785e+04 -1.25634e+05 3.12917e+04 -9.43423e+04 Temperature Pressure (bar) Constr. rmsd 2.99320e+02 7.92812e+00 1.91245e-04 DD step 20475999 load imb.: force 19.0% Step Time Lambda 20476000 409520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99195e+03 1.21280e+04 2.40143e+01 5.52853e+01 -9.12769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41406e+04 -1.51443e+04 -1.25362e+05 3.10713e+04 -9.42912e+04 Temperature Pressure (bar) Constr. rmsd 2.97212e+02 1.22670e+01 1.96161e-04 DD step 20476499 load imb.: force 16.1% Step Time Lambda 20476500 409530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00496e+03 1.22687e+04 3.22888e+01 5.77462e+01 -9.14737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45222e+04 -1.51882e+04 -1.25820e+05 3.11209e+04 -9.46996e+04 Temperature Pressure (bar) Constr. rmsd 2.97686e+02 -3.57630e+01 1.91057e-04 DD step 20476999 load imb.: force 19.9% Step Time Lambda 20477000 409540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91507e+03 1.23876e+04 3.49633e+01 6.27142e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47454e+04 -1.52436e+04 -1.25622e+05 3.11740e+04 -9.44477e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 -8.11906e+01 1.94348e-04 DD step 20477499 load imb.: force 19.9% Step Time Lambda 20477500 409550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92162e+03 1.22711e+04 2.25434e+01 4.96352e+01 -9.09451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49488e+04 -1.52313e+04 -1.25860e+05 3.12998e+04 -9.45605e+04 Temperature Pressure (bar) Constr. rmsd 2.99397e+02 -7.35854e+00 1.86751e-04 DD step 20477999 load imb.: force 21.2% Step Time Lambda 20478000 409560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16830e+03 1.22655e+04 3.82642e+01 7.68091e+01 -9.08232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50062e+04 -1.51968e+04 -1.25477e+05 3.11944e+04 -9.42829e+04 Temperature Pressure (bar) Constr. rmsd 2.98390e+02 4.74512e+01 2.08837e-04 DD step 20478499 load imb.: force 17.1% Step Time Lambda 20478500 409570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05977e+03 1.23598e+04 1.78109e+01 7.82874e+01 -9.15066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51304e+04 -1.53458e+04 -1.26467e+05 3.11358e+04 -9.53313e+04 Temperature Pressure (bar) Constr. rmsd 2.97829e+02 7.71716e+01 1.94382e-04 DD step 20478999 load imb.: force 21.5% Step Time Lambda 20479000 409580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23791e+03 1.23535e+04 2.81136e+01 4.94457e+01 -9.10709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49296e+04 -1.53395e+04 -1.25671e+05 3.14849e+04 -9.41862e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 -4.66726e+01 1.89862e-04 DD step 20479499 load imb.: force 17.5% Step Time Lambda 20479500 409590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02728e+03 1.23206e+04 3.03347e+01 6.25391e+01 -9.13196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52101e+04 -1.52601e+04 -1.26349e+05 3.15469e+04 -9.48022e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 4.74872e+01 2.03245e-04 DD step 20479999 load imb.: force 18.1% Step Time Lambda 20480000 409600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06551e+03 1.23803e+04 2.09986e+01 6.91601e+01 -9.16025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51667e+04 -1.54084e+04 -1.26642e+05 3.14424e+04 -9.51993e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 -3.05624e+01 1.85496e-04 DD step 20480499 load imb.: force 19.3% Step Time Lambda 20480500 409610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04347e+03 1.21405e+04 2.22506e+01 5.29713e+01 -9.12343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43911e+04 -1.51792e+04 -1.25545e+05 3.14625e+04 -9.40830e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 -9.71252e+01 2.05604e-04 DD step 20480999 load imb.: force 20.2% Step Time Lambda 20481000 409620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96611e+03 1.23928e+04 2.99203e+01 5.69776e+01 -9.08384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51849e+04 -1.54599e+04 -1.26037e+05 3.20388e+04 -9.39987e+04 Temperature Pressure (bar) Constr. rmsd 3.06466e+02 -7.04962e+01 2.03754e-04 DD step 20481499 load imb.: force 18.6% Step Time Lambda 20481500 409630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90765e+03 1.21642e+04 2.95461e+01 6.74169e+01 -9.10051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43072e+04 -1.51546e+04 -1.25298e+05 3.11752e+04 -9.41228e+04 Temperature Pressure (bar) Constr. rmsd 2.98206e+02 -4.35075e+01 1.99058e-04 DD step 20481999 load imb.: force 18.8% Step Time Lambda 20482000 409640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84039e+03 1.22689e+04 3.52172e+01 6.39528e+01 -9.10268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47937e+04 -1.52716e+04 -1.25884e+05 3.15159e+04 -9.43677e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 5.68868e+01 2.02953e-04 DD step 20482499 load imb.: force 20.9% Step Time Lambda 20482500 409650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11697e+03 1.22106e+04 2.64947e+01 5.49986e+01 -9.04409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52589e+04 -1.53080e+04 -1.25599e+05 3.11413e+04 -9.44575e+04 Temperature Pressure (bar) Constr. rmsd 2.97881e+02 -4.49259e+01 1.93352e-04 DD step 20482999 load imb.: force 18.3% Step Time Lambda 20483000 409660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85650e+03 1.21280e+04 3.41492e+01 1.03991e+02 -9.13091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41637e+04 -1.51425e+04 -1.25493e+05 3.17539e+04 -9.37388e+04 Temperature Pressure (bar) Constr. rmsd 3.03741e+02 -1.15067e+01 1.95695e-04 DD step 20483499 load imb.: force 18.7% Step Time Lambda 20483500 409670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02608e+03 1.20322e+04 2.48767e+01 5.32749e+01 -9.10448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46895e+04 -1.52306e+04 -1.25829e+05 3.12421e+04 -9.45864e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 7.00716e+01 1.86462e-04 DD step 20483999 load imb.: force 18.0% Step Time Lambda 20484000 409680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21598e+03 1.22965e+04 2.59323e+01 6.55480e+01 -9.12385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48218e+04 -1.52942e+04 -1.25751e+05 3.11385e+04 -9.46121e+04 Temperature Pressure (bar) Constr. rmsd 2.97855e+02 3.13284e+01 1.85457e-04 DD step 20484499 load imb.: force 19.4% Step Time Lambda 20484500 409690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17994e+03 1.22872e+04 3.27605e+01 7.24477e+01 -9.11329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51192e+04 -1.53246e+04 -1.26004e+05 3.15551e+04 -9.44493e+04 Temperature Pressure (bar) Constr. rmsd 3.01840e+02 -2.85830e+01 1.99347e-04 DD step 20484999 load imb.: force 19.0% Step Time Lambda 20485000 409700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08315e+03 1.20366e+04 1.28774e+01 6.85414e+01 -9.05766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46337e+04 -1.51825e+04 -1.25192e+05 3.19377e+04 -9.32539e+04 Temperature Pressure (bar) Constr. rmsd 3.05499e+02 -8.30821e+01 1.96107e-04 DD step 20485499 load imb.: force 19.3% Step Time Lambda 20485500 409710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19171e+03 1.23738e+04 3.04727e+01 7.52807e+01 -9.12769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54653e+04 -1.53687e+04 -1.26440e+05 3.15167e+04 -9.49230e+04 Temperature Pressure (bar) Constr. rmsd 3.01473e+02 6.97795e+01 1.96093e-04 DD step 20485999 load imb.: force 17.5% Step Time Lambda 20486000 409720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16384e+03 1.23018e+04 2.99949e+01 8.92896e+01 -9.14036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51792e+04 -1.53260e+04 -1.26324e+05 3.12376e+04 -9.50864e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 2.09418e+01 1.87375e-04 DD step 20486499 load imb.: force 17.7% Step Time Lambda 20486500 409730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10694e+03 1.22311e+04 4.52504e+01 5.17225e+01 -9.13889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45268e+04 -1.52608e+04 -1.25741e+05 3.11759e+04 -9.45655e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 -3.07810e+01 1.96653e-04 DD step 20486999 load imb.: force 17.8% Step Time Lambda 20487000 409740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18848e+03 1.20522e+04 3.01461e+01 5.93962e+01 -9.11801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43410e+04 -1.51614e+04 -1.25352e+05 3.11899e+04 -9.41623e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 -2.78927e+01 1.96193e-04 DD step 20487499 load imb.: force 18.3% Step Time Lambda 20487500 409750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19869e+03 1.22562e+04 2.73200e+01 4.12172e+01 -9.13647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47418e+04 -1.54682e+04 -1.26051e+05 3.15869e+04 -9.44644e+04 Temperature Pressure (bar) Constr. rmsd 3.02144e+02 -6.85729e+01 1.95447e-04 DD step 20487999 load imb.: force 16.5% Step Time Lambda 20488000 409760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12639e+03 1.24049e+04 3.47835e+01 7.46474e+01 -9.20855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48371e+04 -1.53465e+04 -1.26628e+05 3.12617e+04 -9.53667e+04 Temperature Pressure (bar) Constr. rmsd 2.99033e+02 -2.37108e+01 1.97697e-04 DD step 20488499 load imb.: force 18.5% Step Time Lambda 20488500 409770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18610e+03 1.23437e+04 3.15649e+01 6.48463e+01 -9.11957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49307e+04 -1.53725e+04 -1.25873e+05 3.07237e+04 -9.51490e+04 Temperature Pressure (bar) Constr. rmsd 2.93888e+02 -2.05481e+01 1.86967e-04 DD step 20488999 load imb.: force 18.0% Step Time Lambda 20489000 409780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99096e+03 1.21768e+04 4.23596e+01 5.87446e+01 -9.11934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49923e+04 -1.52509e+04 -1.26168e+05 3.15403e+04 -9.46275e+04 Temperature Pressure (bar) Constr. rmsd 3.01698e+02 2.23990e+00 2.01213e-04 DD step 20489499 load imb.: force 19.1% Step Time Lambda 20489500 409790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93724e+03 1.21536e+04 4.75453e+01 7.59473e+01 -9.11018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46721e+04 -1.51865e+04 -1.25746e+05 3.15231e+04 -9.42229e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 -5.29585e+01 1.90857e-04 DD step 20489999 load imb.: force 17.2% Step Time Lambda 20490000 409800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09450e+03 1.21195e+04 2.58239e+01 6.88409e+01 -9.11667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39732e+04 -1.51600e+04 -1.24991e+05 3.13646e+04 -9.36266e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 -3.53618e+00 1.91688e-04 DD step 20490499 load imb.: force 22.4% Step Time Lambda 20490500 409810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08706e+03 1.21949e+04 2.55214e+01 8.31561e+01 -9.10142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51827e+04 -1.52813e+04 -1.26088e+05 3.13685e+04 -9.47191e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 1.90836e+01 2.00933e-04 DD step 20490999 load imb.: force 17.4% Step Time Lambda 20491000 409820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16391e+03 1.23036e+04 3.75042e+01 5.38668e+01 -9.13465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49748e+04 -1.53613e+04 -1.26124e+05 3.13533e+04 -9.47704e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 1.71417e+01 1.91342e-04 DD step 20491499 load imb.: force 19.2% Step Time Lambda 20491500 409830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17649e+03 1.21117e+04 2.39163e+01 4.71128e+01 -9.09038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43311e+04 -1.52303e+04 -1.25106e+05 3.12662e+04 -9.38398e+04 Temperature Pressure (bar) Constr. rmsd 2.99076e+02 -2.19442e+01 1.90717e-04 DD step 20491999 load imb.: force 19.3% Step Time Lambda 20492000 409840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03217e+03 1.23103e+04 2.21544e+01 7.39738e+01 -9.06231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51069e+04 -1.53696e+04 -1.25661e+05 3.14503e+04 -9.42107e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 1.34547e+01 1.94650e-04 DD step 20492499 load imb.: force 19.3% Step Time Lambda 20492500 409850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10277e+03 1.25022e+04 2.80107e+01 9.08703e+01 -9.10923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51713e+04 -1.55460e+04 -1.26086e+05 3.13755e+04 -9.47102e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 9.89576e+01 1.97327e-04 DD step 20492999 load imb.: force 17.6% Step Time Lambda 20493000 409860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93497e+03 1.21875e+04 3.00044e+01 6.56082e+01 -9.11873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49613e+04 -1.53396e+04 -1.26270e+05 3.19413e+04 -9.43288e+04 Temperature Pressure (bar) Constr. rmsd 3.05534e+02 1.18356e+02 1.92230e-04 DD step 20493499 load imb.: force 19.5% Step Time Lambda 20493500 409870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46362e+03 1.23274e+04 1.79044e+01 4.45455e+01 -9.12592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41796e+04 -1.53856e+04 -1.24971e+05 3.15551e+04 -9.34158e+04 Temperature Pressure (bar) Constr. rmsd 3.01839e+02 4.13397e+01 1.98412e-04 DD step 20493999 load imb.: force 22.6% Step Time Lambda 20494000 409880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10047e+03 1.22501e+04 2.80869e+01 6.51822e+01 -9.14316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48538e+04 -1.52861e+04 -1.26128e+05 3.09531e+04 -9.51745e+04 Temperature Pressure (bar) Constr. rmsd 2.96081e+02 3.12548e+01 1.95923e-04 DD step 20494499 load imb.: force 17.6% Step Time Lambda 20494500 409890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99826e+03 1.24146e+04 2.10678e+01 7.00867e+01 -9.13476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51574e+04 -1.53284e+04 -1.26329e+05 3.16558e+04 -9.46736e+04 Temperature Pressure (bar) Constr. rmsd 3.02803e+02 2.30591e+01 2.08749e-04 DD step 20494999 load imb.: force 19.3% Step Time Lambda 20495000 409900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01658e+03 1.21152e+04 1.54614e+01 4.65940e+01 -9.12177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39489e+04 -1.51484e+04 -1.25121e+05 3.11919e+04 -9.39292e+04 Temperature Pressure (bar) Constr. rmsd 2.98366e+02 -1.34174e+02 1.75662e-04 DD step 20495499 load imb.: force 22.4% Step Time Lambda 20495500 409910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07948e+03 1.19614e+04 1.80082e+01 4.45065e+01 -9.19408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41259e+04 -1.51865e+04 -1.26150e+05 3.15832e+04 -9.45665e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 -3.65112e+01 1.87311e-04 DD step 20495999 load imb.: force 17.9% Step Time Lambda 20496000 409920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05688e+03 1.21369e+04 2.87612e+01 4.85958e+01 -9.12538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50581e+04 -1.52007e+04 -1.26241e+05 3.11531e+04 -9.50882e+04 Temperature Pressure (bar) Constr. rmsd 2.97995e+02 -1.26522e+00 1.89398e-04 DD step 20496499 load imb.: force 18.3% Step Time Lambda 20496500 409930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01658e+03 1.23289e+04 1.54214e+01 6.38884e+01 -9.13897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47348e+04 -1.53561e+04 -1.26056e+05 3.12656e+04 -9.47903e+04 Temperature Pressure (bar) Constr. rmsd 2.99071e+02 -3.52059e+01 2.02045e-04 DD step 20496999 load imb.: force 22.2% Step Time Lambda 20497000 409940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12862e+03 1.22624e+04 2.14734e+01 3.76976e+01 -9.12092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44147e+04 -1.51968e+04 -1.25371e+05 3.13852e+04 -9.39854e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 3.30725e+01 1.91193e-04 DD step 20497499 load imb.: force 20.0% Step Time Lambda 20497500 409950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24657e+03 1.24667e+04 3.21939e+01 7.19443e+01 -9.10789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49858e+04 -1.53485e+04 -1.25596e+05 3.12562e+04 -9.43396e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 2.05465e-01 1.94181e-04 DD step 20497999 load imb.: force 19.0% Step Time Lambda 20498000 409960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92297e+03 1.20839e+04 2.05836e+01 6.50630e+01 -9.10237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44050e+04 -1.51610e+04 -1.25497e+05 3.18835e+04 -9.36136e+04 Temperature Pressure (bar) Constr. rmsd 3.04982e+02 -2.19423e+01 1.99622e-04 DD step 20498499 load imb.: force 20.5% Step Time Lambda 20498500 409970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97821e+03 1.23272e+04 1.85158e+01 7.43047e+01 -9.11252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48554e+04 -1.53154e+04 -1.25898e+05 3.15458e+04 -9.43519e+04 Temperature Pressure (bar) Constr. rmsd 3.01751e+02 5.43854e+01 1.97055e-04 DD step 20498999 load imb.: force 21.5% Step Time Lambda 20499000 409980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13244e+03 1.22632e+04 1.88041e+01 7.81594e+01 -9.13746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49100e+04 -1.52340e+04 -1.26026e+05 3.14560e+04 -9.45700e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 6.55589e+01 1.96598e-04 DD step 20499499 load imb.: force 26.7% Step Time Lambda 20499500 409990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95488e+03 1.22761e+04 2.24196e+01 7.94215e+01 -9.08793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45779e+04 -1.50929e+04 -1.25217e+05 3.12919e+04 -9.39254e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 -1.94874e+01 1.88361e-04 DD step 20499999 load imb.: force 24.1% Step Time Lambda 20500000 410000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90631e+03 1.24951e+04 2.05982e+01 5.41784e+01 -9.10469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48968e+04 -1.53661e+04 -1.25834e+05 3.14450e+04 -9.43886e+04 Temperature Pressure (bar) Constr. rmsd 3.00787e+02 -4.37160e+01 2.03988e-04 DD step 20500499 load imb.: force 22.1% Step Time Lambda 20500500 410010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97173e+03 1.21130e+04 2.76905e+01 6.66004e+01 -9.14532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43059e+04 -1.51616e+04 -1.25742e+05 3.14893e+04 -9.42524e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 -3.72173e+01 1.91549e-04 DD step 20500999 load imb.: force 19.6% Step Time Lambda 20501000 410020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98737e+03 1.23807e+04 2.93436e+01 7.07946e+01 -9.16253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49031e+04 -1.53211e+04 -1.26381e+05 3.17495e+04 -9.46318e+04 Temperature Pressure (bar) Constr. rmsd 3.03700e+02 -4.72852e+01 1.90549e-04 DD step 20501499 load imb.: force 19.3% Step Time Lambda 20501500 410030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09068e+03 1.20752e+04 6.45143e+01 6.65098e+01 -9.19056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44242e+04 -1.50847e+04 -1.26118e+05 3.12988e+04 -9.48188e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 -6.98063e+01 2.03179e-04 DD step 20501999 load imb.: force 17.1% Step Time Lambda 20502000 410040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09424e+03 1.24229e+04 4.00263e+01 6.68572e+01 -9.09999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52835e+04 -1.54351e+04 -1.26095e+05 3.12695e+04 -9.48251e+04 Temperature Pressure (bar) Constr. rmsd 2.99108e+02 -8.78002e+00 1.98741e-04 DD step 20502499 load imb.: force 21.1% Step Time Lambda 20502500 410050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97697e+03 1.24106e+04 2.09825e+01 6.53462e+01 -9.11524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47675e+04 -1.53102e+04 -1.25756e+05 3.10859e+04 -9.46703e+04 Temperature Pressure (bar) Constr. rmsd 2.97352e+02 -1.55557e+00 1.90337e-04 DD step 20502999 load imb.: force 20.9% Step Time Lambda 20503000 410060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97435e+03 1.22523e+04 2.58660e+01 6.61706e+01 -9.14356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47617e+04 -1.51774e+04 -1.26056e+05 3.14202e+04 -9.46358e+04 Temperature Pressure (bar) Constr. rmsd 3.00550e+02 1.28024e+02 1.98841e-04 DD step 20503499 load imb.: force 23.5% Step Time Lambda 20503500 410070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14985e+03 1.22619e+04 3.50410e+01 3.69438e+01 -9.20331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44252e+04 -1.54047e+04 -1.26379e+05 3.15025e+04 -9.48768e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 -1.00683e+02 2.22129e-04 DD step 20503999 load imb.: force 20.8% Step Time Lambda 20504000 410080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91832e+03 1.22590e+04 2.68027e+01 5.86117e+01 -9.10525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49194e+04 -1.53023e+04 -1.26011e+05 3.08645e+04 -9.51470e+04 Temperature Pressure (bar) Constr. rmsd 2.95234e+02 -4.06546e+01 1.92449e-04 DD step 20504499 load imb.: force 19.0% Step Time Lambda 20504500 410090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18711e+03 1.21511e+04 1.98119e+01 4.63113e+01 -9.11198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43697e+04 -1.52095e+04 -1.25295e+05 3.14952e+04 -9.37994e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 3.40826e+01 1.98995e-04 DD step 20504999 load imb.: force 18.7% Step Time Lambda 20505000 410100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19713e+03 1.22550e+04 1.96611e+01 8.20789e+01 -9.13241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43978e+04 -1.53103e+04 -1.25478e+05 3.15131e+04 -9.39652e+04 Temperature Pressure (bar) Constr. rmsd 3.01438e+02 5.84357e+01 2.03608e-04 DD step 20505499 load imb.: force 20.2% Step Time Lambda 20505500 410110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21625e+03 1.25601e+04 3.27775e+01 3.60953e+01 -9.05640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50943e+04 -1.54489e+04 -1.25262e+05 3.12113e+04 -9.40507e+04 Temperature Pressure (bar) Constr. rmsd 2.98551e+02 -2.38511e+01 1.99263e-04 DD step 20505999 load imb.: force 18.7% Step Time Lambda 20506000 410120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08571e+03 1.23615e+04 1.82933e+01 5.30330e+01 -9.07169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48359e+04 -1.53960e+04 -1.25430e+05 3.10312e+04 -9.43991e+04 Temperature Pressure (bar) Constr. rmsd 2.96828e+02 -1.26775e+01 2.02733e-04 DD step 20506499 load imb.: force 21.9% Step Time Lambda 20506500 410130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94402e+03 1.23433e+04 3.61035e+01 6.70342e+01 -9.12185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50126e+04 -1.52802e+04 -1.26121e+05 3.16893e+04 -9.44315e+04 Temperature Pressure (bar) Constr. rmsd 3.03124e+02 2.58240e+01 1.99700e-04 DD step 20506999 load imb.: force 21.3% Step Time Lambda 20507000 410140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94081e+03 1.22207e+04 5.14703e+01 7.30074e+01 -9.10801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49676e+04 -1.51002e+04 -1.25862e+05 3.14084e+04 -9.44536e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 2.04613e+01 1.94929e-04 DD step 20507499 load imb.: force 18.0% Step Time Lambda 20507500 410150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09809e+03 1.21926e+04 2.07478e+01 7.28975e+01 -9.13317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47141e+04 -1.51578e+04 -1.25819e+05 3.25450e+04 -9.32742e+04 Temperature Pressure (bar) Constr. rmsd 3.11309e+02 2.10207e+01 2.12348e-04 DD step 20507999 load imb.: force 18.0% Step Time Lambda 20508000 410160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04779e+03 1.21654e+04 2.94566e+01 7.50339e+01 -9.09646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45130e+04 -1.51568e+04 -1.25317e+05 3.11642e+04 -9.41526e+04 Temperature Pressure (bar) Constr. rmsd 2.98100e+02 -3.14807e+01 1.94391e-04 DD step 20508499 load imb.: force 20.6% Step Time Lambda 20508500 410170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05458e+03 1.24847e+04 1.52671e+01 7.96064e+01 -9.19153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55203e+04 -1.54445e+04 -1.27246e+05 3.13926e+04 -9.58534e+04 Temperature Pressure (bar) Constr. rmsd 3.00285e+02 -3.51791e-01 1.95287e-04 DD step 20508999 load imb.: force 21.6% Step Time Lambda 20509000 410180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03760e+03 1.24965e+04 2.19544e+01 7.12519e+01 -9.09874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50254e+04 -1.53087e+04 -1.25694e+05 3.12497e+04 -9.44446e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 -7.08175e+01 2.03294e-04 DD step 20509499 load imb.: force 20.3% Step Time Lambda 20509500 410190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08218e+03 1.21646e+04 2.63905e+01 6.50082e+01 -9.11999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49911e+04 -1.52191e+04 -1.26072e+05 3.11961e+04 -9.48759e+04 Temperature Pressure (bar) Constr. rmsd 2.98405e+02 -6.63595e+01 1.91562e-04 DD step 20509999 load imb.: force 17.0% Step Time Lambda 20510000 410200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08168e+03 1.24593e+04 3.75196e+01 6.16256e+01 -9.11350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56229e+04 -1.54281e+04 -1.26546e+05 3.11056e+04 -9.54402e+04 Temperature Pressure (bar) Constr. rmsd 2.97540e+02 -6.25291e+01 2.03874e-04 DD step 20510499 load imb.: force 19.3% Step Time Lambda 20510500 410210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35797e+03 1.20782e+04 2.81989e+01 7.65541e+01 -9.15671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50017e+04 -1.53242e+04 -1.26352e+05 3.17352e+04 -9.46169e+04 Temperature Pressure (bar) Constr. rmsd 3.03563e+02 -2.82549e+01 2.00601e-04 DD step 20510999 load imb.: force 19.5% Step Time Lambda 20511000 410220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88710e+03 1.22527e+04 2.79093e+01 5.38751e+01 -9.09591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47182e+04 -1.53340e+04 -1.25790e+05 3.14043e+04 -9.43855e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 -6.01426e+01 1.99026e-04 DD step 20511499 load imb.: force 16.6% Step Time Lambda 20511500 410230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13551e+03 1.20332e+04 2.35372e+01 6.20378e+01 -9.18481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44900e+04 -1.52301e+04 -1.26314e+05 3.16771e+04 -9.46368e+04 Temperature Pressure (bar) Constr. rmsd 3.03007e+02 -6.83045e+01 1.92029e-04 DD step 20511999 load imb.: force 22.1% Step Time Lambda 20512000 410240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14060e+03 1.22856e+04 2.63107e+01 7.16981e+01 -9.07891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53582e+04 -1.53047e+04 -1.25928e+05 3.10894e+04 -9.48384e+04 Temperature Pressure (bar) Constr. rmsd 2.97385e+02 1.49034e+01 1.92796e-04 DD step 20512499 load imb.: force 20.8% Step Time Lambda 20512500 410250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07615e+03 1.23246e+04 3.80897e+01 6.46503e+01 -9.11233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50265e+04 -1.52605e+04 -1.25907e+05 3.17158e+04 -9.41911e+04 Temperature Pressure (bar) Constr. rmsd 3.03377e+02 1.64365e+01 1.99966e-04 DD step 20512999 load imb.: force 20.6% Step Time Lambda 20513000 410260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09194e+03 1.22783e+04 3.09179e+01 8.26065e+01 -9.10182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51326e+04 -1.51787e+04 -1.25846e+05 3.12750e+04 -9.45706e+04 Temperature Pressure (bar) Constr. rmsd 2.99161e+02 2.25154e+01 1.93501e-04 DD step 20513499 load imb.: force 18.3% Step Time Lambda 20513500 410270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17129e+03 1.22262e+04 2.78266e+01 7.23561e+01 -9.17554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44898e+04 -1.52676e+04 -1.26015e+05 3.11881e+04 -9.48270e+04 Temperature Pressure (bar) Constr. rmsd 2.98330e+02 -1.06605e+01 1.82994e-04 DD step 20513999 load imb.: force 22.6% Step Time Lambda 20514000 410280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99240e+03 1.23791e+04 3.11398e+01 5.75714e+01 -9.10497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47482e+04 -1.53265e+04 -1.25664e+05 3.10781e+04 -9.45861e+04 Temperature Pressure (bar) Constr. rmsd 2.97277e+02 -9.31751e+01 1.94281e-04 DD step 20514499 load imb.: force 18.1% Step Time Lambda 20514500 410290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03471e+03 1.21814e+04 3.32571e+01 5.09262e+01 -9.10722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45339e+04 -1.52158e+04 -1.25522e+05 3.11216e+04 -9.44001e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 -3.57583e+00 1.95011e-04 DD step 20514999 load imb.: force 19.5% Step Time Lambda 20515000 410300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04058e+03 1.23172e+04 3.87854e+01 6.34097e+01 -9.09222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45012e+04 -1.53008e+04 -1.25264e+05 3.10055e+04 -9.42588e+04 Temperature Pressure (bar) Constr. rmsd 2.96583e+02 3.40643e+01 1.93730e-04 DD step 20515499 load imb.: force 18.1% Step Time Lambda 20515500 410310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04787e+03 1.22324e+04 2.25542e+01 5.50652e+01 -9.06928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44722e+04 -1.51680e+04 -1.24975e+05 3.10830e+04 -9.38921e+04 Temperature Pressure (bar) Constr. rmsd 2.97324e+02 -2.52366e+01 1.96669e-04 DD step 20515999 load imb.: force 19.0% Step Time Lambda 20516000 410320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01306e+03 1.22320e+04 2.17783e+01 6.08449e+01 -9.13434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46582e+04 -1.52306e+04 -1.25905e+05 3.15274e+04 -9.43772e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -2.69383e+01 1.97125e-04 DD step 20516499 load imb.: force 18.8% Step Time Lambda 20516500 410330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84741e+03 1.22832e+04 1.98647e+01 7.73962e+01 -9.14148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48408e+04 -1.50602e+04 -1.26088e+05 3.11645e+04 -9.49234e+04 Temperature Pressure (bar) Constr. rmsd 2.98104e+02 6.25991e+01 1.95515e-04 DD step 20516999 load imb.: force 20.5% Step Time Lambda 20517000 410340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20639e+03 1.24145e+04 2.29245e+01 7.18700e+01 -9.06793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52601e+04 -1.53333e+04 -1.25557e+05 3.10108e+04 -9.45463e+04 Temperature Pressure (bar) Constr. rmsd 2.96633e+02 -2.16604e+01 1.92036e-04 DD step 20517499 load imb.: force 18.8% Step Time Lambda 20517500 410350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95708e+03 1.23130e+04 3.38198e+01 6.47512e+01 -9.11323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47066e+04 -1.51654e+04 -1.25636e+05 3.14176e+04 -9.42180e+04 Temperature Pressure (bar) Constr. rmsd 3.00525e+02 1.45641e+02 2.01187e-04 DD step 20517999 load imb.: force 17.2% Step Time Lambda 20518000 410360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29487e+03 1.21222e+04 3.65304e+01 6.59481e+01 -9.07148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47964e+04 -1.53117e+04 -1.25303e+05 3.17448e+04 -9.35586e+04 Temperature Pressure (bar) Constr. rmsd 3.03655e+02 5.10925e+01 1.98890e-04 DD step 20518499 load imb.: force 21.4% Step Time Lambda 20518500 410370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06243e+03 1.24957e+04 2.54479e+01 7.88552e+01 -9.14106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52729e+04 -1.54149e+04 -1.26436e+05 3.16420e+04 -9.47940e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 -3.18182e+00 1.94243e-04 DD step 20518999 load imb.: force 21.6% Step Time Lambda 20519000 410380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00616e+03 1.21957e+04 2.77942e+01 6.42699e+01 -9.11736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51218e+04 -1.51753e+04 -1.26177e+05 3.08889e+04 -9.52878e+04 Temperature Pressure (bar) Constr. rmsd 2.95468e+02 7.89280e+01 2.12007e-04 DD step 20519499 load imb.: force 19.6% Step Time Lambda 20519500 410390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26468e+03 1.21782e+04 2.45624e+01 6.21597e+01 -9.11315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47472e+04 -1.53203e+04 -1.25669e+05 3.17740e+04 -9.38954e+04 Temperature Pressure (bar) Constr. rmsd 3.03934e+02 3.58035e+01 1.99988e-04 DD step 20519999 load imb.: force 20.3% Step Time Lambda 20520000 410400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03139e+03 1.22700e+04 2.65136e+01 6.99513e+01 -9.14100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50096e+04 -1.52642e+04 -1.26286e+05 3.13023e+04 -9.49835e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 1.24504e+01 1.93739e-04 DD step 20520499 load imb.: force 20.7% Step Time Lambda 20520500 410410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07010e+03 1.22470e+04 3.68187e+01 7.33304e+01 -9.15334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47547e+04 -1.52645e+04 -1.26125e+05 3.13691e+04 -9.47563e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 -1.16370e+02 1.95534e-04 DD step 20520999 load imb.: force 18.3% Step Time Lambda 20521000 410420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10495e+03 1.22202e+04 2.34284e+01 5.99013e+01 -9.10886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47412e+04 -1.52857e+04 -1.25707e+05 3.14322e+04 -9.42749e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 -2.67707e+01 1.97400e-04 DD step 20521499 load imb.: force 21.4% Step Time Lambda 20521500 410430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09893e+03 1.23012e+04 2.98536e+01 4.55271e+01 -9.10602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39461e+04 -1.51993e+04 -1.24730e+05 3.14244e+04 -9.33057e+04 Temperature Pressure (bar) Constr. rmsd 3.00589e+02 3.89563e+01 1.97092e-04 DD step 20521999 load imb.: force 19.9% Step Time Lambda 20522000 410440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12979e+03 1.22149e+04 3.16329e+01 6.70608e+01 -9.08684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47462e+04 -1.53537e+04 -1.25525e+05 3.14959e+04 -9.40290e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 2.04618e+01 1.95317e-04 DD step 20522499 load imb.: force 20.7% Step Time Lambda 20522500 410450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05775e+03 1.23238e+04 2.30781e+01 6.66117e+01 -9.04097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52519e+04 -1.52788e+04 -1.25469e+05 3.16752e+04 -9.37940e+04 Temperature Pressure (bar) Constr. rmsd 3.02988e+02 4.14274e+01 2.05225e-04 DD step 20522999 load imb.: force 20.6% Step Time Lambda 20523000 410460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25571e+03 1.21429e+04 3.78017e+01 5.37805e+01 -9.08791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44549e+04 -1.51731e+04 -1.25017e+05 3.15116e+04 -9.35053e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 1.01010e+02 1.95334e-04 DD step 20523499 load imb.: force 17.6% Step Time Lambda 20523500 410470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17989e+03 1.24242e+04 4.26186e+01 7.00619e+01 -9.11643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47534e+04 -1.52480e+04 -1.25449e+05 3.16461e+04 -9.38029e+04 Temperature Pressure (bar) Constr. rmsd 3.02711e+02 -4.18507e+01 1.93009e-04 DD step 20523999 load imb.: force 23.3% Step Time Lambda 20524000 410480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29286e+03 1.25062e+04 2.48876e+01 5.84065e+01 -9.17787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51308e+04 -1.54472e+04 -1.26474e+05 3.14752e+04 -9.49991e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 -9.59142e+01 2.04407e-04 DD step 20524499 load imb.: force 17.7% Step Time Lambda 20524500 410490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15826e+03 1.22699e+04 1.79033e+01 7.33078e+01 -9.15185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45656e+04 -1.52387e+04 -1.25803e+05 3.12946e+04 -9.45089e+04 Temperature Pressure (bar) Constr. rmsd 2.99348e+02 -5.44888e+01 1.99892e-04 DD step 20524999 load imb.: force 18.7% Step Time Lambda 20525000 410500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99119e+03 1.21287e+04 2.42337e+01 6.65443e+01 -9.15156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46392e+04 -1.52025e+04 -1.26147e+05 3.19359e+04 -9.42109e+04 Temperature Pressure (bar) Constr. rmsd 3.05482e+02 -2.78207e+01 2.12581e-04 DD step 20525499 load imb.: force 18.4% Step Time Lambda 20525500 410510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15238e+03 1.23167e+04 2.83826e+01 7.01806e+01 -9.13984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46789e+04 -1.52357e+04 -1.25745e+05 3.08153e+04 -9.49301e+04 Temperature Pressure (bar) Constr. rmsd 2.94763e+02 2.75158e+01 1.84504e-04 DD step 20525999 load imb.: force 19.3% Step Time Lambda 20526000 410520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06625e+03 1.22591e+04 2.21822e+01 4.98495e+01 -9.09119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50127e+04 -1.53007e+04 -1.25828e+05 3.14465e+04 -9.43815e+04 Temperature Pressure (bar) Constr. rmsd 3.00801e+02 -3.05686e+00 1.94032e-04 DD step 20526499 load imb.: force 20.2% Step Time Lambda 20526500 410530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97393e+03 1.21732e+04 2.76841e+01 6.16032e+01 -9.17084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52973e+04 -1.52145e+04 -1.26984e+05 3.10316e+04 -9.59522e+04 Temperature Pressure (bar) Constr. rmsd 2.96833e+02 -1.71261e+01 1.97449e-04 DD step 20526999 load imb.: force 22.2% Step Time Lambda 20527000 410540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09942e+03 1.21814e+04 2.41500e+01 4.85337e+01 -9.08979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43848e+04 -1.51968e+04 -1.25126e+05 3.14033e+04 -9.37227e+04 Temperature Pressure (bar) Constr. rmsd 3.00388e+02 1.06078e+02 2.04724e-04 DD step 20527499 load imb.: force 17.0% Step Time Lambda 20527500 410550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04640e+03 1.22055e+04 3.23804e+01 5.28788e+01 -9.10166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49147e+04 -1.52166e+04 -1.25811e+05 3.10901e+04 -9.47206e+04 Temperature Pressure (bar) Constr. rmsd 2.97392e+02 -1.04183e+01 1.90975e-04 DD step 20527999 load imb.: force 18.4% Step Time Lambda 20528000 410560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10901e+03 1.22296e+04 3.73748e+01 7.30910e+01 -9.11760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48999e+04 -1.52904e+04 -1.25917e+05 3.14317e+04 -9.44855e+04 Temperature Pressure (bar) Constr. rmsd 3.00659e+02 -3.80646e+01 1.91562e-04 DD step 20528499 load imb.: force 21.6% Step Time Lambda 20528500 410570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27330e+03 1.21426e+04 2.53835e+01 4.81734e+01 -9.12601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46410e+04 -1.52609e+04 -1.25673e+05 3.11065e+04 -9.45660e+04 Temperature Pressure (bar) Constr. rmsd 2.97549e+02 -6.34962e+01 2.01837e-04 DD step 20528999 load imb.: force 19.0% Step Time Lambda 20529000 410580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19069e+03 1.20528e+04 3.56305e+01 6.30712e+01 -9.12217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48976e+04 -1.53780e+04 -1.26155e+05 3.11110e+04 -9.50441e+04 Temperature Pressure (bar) Constr. rmsd 2.97592e+02 -3.99437e+01 1.90833e-04 DD step 20529499 load imb.: force 24.6% Step Time Lambda 20529500 410590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13292e+03 1.23416e+04 2.36247e+01 8.77819e+01 -9.08133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49170e+04 -1.52465e+04 -1.25391e+05 3.13888e+04 -9.40021e+04 Temperature Pressure (bar) Constr. rmsd 3.00250e+02 2.18176e+01 1.99502e-04 DD step 20529999 load imb.: force 20.4% Step Time Lambda 20530000 410600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08543e+03 1.21212e+04 2.55127e+01 5.41991e+01 -9.10951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39912e+04 -1.52257e+04 -1.25026e+05 3.15465e+04 -9.34791e+04 Temperature Pressure (bar) Constr. rmsd 3.01757e+02 6.40115e+00 1.93858e-04 DD step 20530499 load imb.: force 17.8% Step Time Lambda 20530500 410610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95932e+03 1.22216e+04 2.89607e+01 7.21001e+01 -9.13274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46001e+04 -1.52130e+04 -1.25859e+05 3.09146e+04 -9.49440e+04 Temperature Pressure (bar) Constr. rmsd 2.95713e+02 5.39051e+01 1.90238e-04 DD step 20530999 load imb.: force 18.6% Step Time Lambda 20531000 410620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02576e+03 1.21486e+04 2.86083e+01 4.74210e+01 -9.12395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47695e+04 -1.51164e+04 -1.25875e+05 3.14723e+04 -9.44028e+04 Temperature Pressure (bar) Constr. rmsd 3.01048e+02 -1.78840e+01 1.97237e-04 DD step 20531499 load imb.: force 17.3% Step Time Lambda 20531500 410630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95322e+03 1.22693e+04 2.67697e+01 6.45275e+01 -9.08591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48084e+04 -1.51272e+04 -1.25481e+05 3.10648e+04 -9.44161e+04 Temperature Pressure (bar) Constr. rmsd 2.97150e+02 -4.63091e+01 1.97534e-04 DD step 20531999 load imb.: force 21.5% Step Time Lambda 20532000 410640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07375e+03 1.21510e+04 3.84963e+01 6.24504e+01 -9.12590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45743e+04 -1.52337e+04 -1.25741e+05 3.16713e+04 -9.40700e+04 Temperature Pressure (bar) Constr. rmsd 3.02951e+02 -4.79314e+01 1.97636e-04 DD step 20532499 load imb.: force 19.7% Step Time Lambda 20532500 410650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17453e+03 1.21214e+04 2.98151e+01 5.43691e+01 -9.14305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42447e+04 -1.51906e+04 -1.25486e+05 3.14920e+04 -9.39938e+04 Temperature Pressure (bar) Constr. rmsd 3.01236e+02 -2.63815e+01 1.92453e-04 DD step 20532999 load imb.: force 20.3% Step Time Lambda 20533000 410660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99790e+03 1.20608e+04 4.30344e+01 6.38234e+01 -9.11775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46552e+04 -1.51753e+04 -1.25842e+05 3.19116e+04 -9.39308e+04 Temperature Pressure (bar) Constr. rmsd 3.05250e+02 2.45901e+01 2.03563e-04 DD step 20533499 load imb.: force 20.9% Step Time Lambda 20533500 410670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24795e+03 1.20325e+04 2.68277e+01 5.40996e+01 -9.14724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48053e+04 -1.52956e+04 -1.26212e+05 3.16190e+04 -9.45929e+04 Temperature Pressure (bar) Constr. rmsd 3.02451e+02 -2.32032e+01 1.96655e-04 DD step 20533999 load imb.: force 18.9% Step Time Lambda 20534000 410680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17368e+03 1.20449e+04 3.06279e+01 5.44319e+01 -9.11869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48118e+04 -1.52912e+04 -1.25986e+05 3.14524e+04 -9.45339e+04 Temperature Pressure (bar) Constr. rmsd 3.00858e+02 -3.10250e+01 1.90311e-04 DD step 20534499 load imb.: force 20.0% Step Time Lambda 20534500 410690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12074e+03 1.19376e+04 4.94823e+01 4.76049e+01 -9.13850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47136e+04 -1.52262e+04 -1.26170e+05 3.10683e+04 -9.51012e+04 Temperature Pressure (bar) Constr. rmsd 2.97183e+02 1.02819e+02 1.91397e-04 DD step 20534999 load imb.: force 19.7% Step Time Lambda 20535000 410700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01920e+03 1.22765e+04 1.91810e+01 6.54369e+01 -9.11016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49351e+04 -1.53068e+04 -1.25963e+05 3.14174e+04 -9.45459e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 5.35112e+01 1.91987e-04 DD step 20535499 load imb.: force 20.6% Step Time Lambda 20535500 410710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12818e+03 1.22286e+04 4.07456e+01 7.65207e+01 -9.13282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47045e+04 -1.52919e+04 -1.25851e+05 3.18165e+04 -9.40341e+04 Temperature Pressure (bar) Constr. rmsd 3.04340e+02 3.83330e+01 1.91504e-04 DD step 20535999 load imb.: force 17.6% Step Time Lambda 20536000 410720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28611e+03 1.20955e+04 2.60244e+01 4.89759e+01 -9.11875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44994e+04 -1.52219e+04 -1.25452e+05 3.13464e+04 -9.41057e+04 Temperature Pressure (bar) Constr. rmsd 2.99843e+02 6.08375e+01 1.94736e-04 DD step 20536499 load imb.: force 21.2% Step Time Lambda 20536500 410730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95219e+03 1.20635e+04 3.53721e+01 5.84942e+01 -9.09145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45870e+04 -1.50726e+04 -1.25465e+05 3.17761e+04 -9.36885e+04 Temperature Pressure (bar) Constr. rmsd 3.03954e+02 -1.56916e+01 2.01920e-04 DD step 20536999 load imb.: force 20.2% Step Time Lambda 20537000 410740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90812e+03 1.21646e+04 1.66182e+01 6.57837e+01 -9.14931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44894e+04 -1.51873e+04 -1.26015e+05 3.19698e+04 -9.40448e+04 Temperature Pressure (bar) Constr. rmsd 3.05807e+02 3.40604e+01 2.09051e-04 DD step 20537499 load imb.: force 21.4% Step Time Lambda 20537500 410750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12572e+03 1.18985e+04 4.34174e+01 7.11983e+01 -9.11032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40972e+04 -1.51040e+04 -1.25166e+05 3.15292e+04 -9.36364e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 -1.03490e+01 2.02060e-04 DD step 20537999 load imb.: force 21.1% Step Time Lambda 20538000 410760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00153e+03 1.20186e+04 3.68611e+01 4.90361e+01 -9.10243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39695e+04 -1.51391e+04 -1.25027e+05 3.09986e+04 -9.40283e+04 Temperature Pressure (bar) Constr. rmsd 2.96517e+02 -1.74089e+01 1.96995e-04 DD step 20538499 load imb.: force 19.5% Step Time Lambda 20538500 410770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01368e+03 1.22806e+04 3.92027e+01 6.38898e+01 -9.16098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46674e+04 -1.51629e+04 -1.26043e+05 3.12187e+04 -9.48241e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 -1.25293e+01 2.03109e-04 DD step 20538999 load imb.: force 18.7% Step Time Lambda 20539000 410780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02248e+03 1.21540e+04 4.40714e+01 5.76352e+01 -9.12454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48020e+04 -1.52863e+04 -1.26055e+05 3.13115e+04 -9.47440e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 5.75132e+01 1.81515e-04 DD step 20539499 load imb.: force 17.7% Step Time Lambda 20539500 410790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05589e+03 1.19484e+04 3.02247e+01 5.56908e+01 -9.07454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47265e+04 -1.51654e+04 -1.25547e+05 3.13735e+04 -9.41735e+04 Temperature Pressure (bar) Constr. rmsd 3.00103e+02 -5.34146e+01 1.91652e-04 DD step 20539999 load imb.: force 19.7% Step Time Lambda 20540000 410800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26612e+03 1.22357e+04 3.08100e+01 5.07110e+01 -9.12644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49648e+04 -1.54393e+04 -1.26085e+05 3.11523e+04 -9.49328e+04 Temperature Pressure (bar) Constr. rmsd 2.97987e+02 -7.76331e+01 1.96054e-04 DD step 20540499 load imb.: force 20.8% Step Time Lambda 20540500 410810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10881e+03 1.22104e+04 3.10355e+01 4.85832e+01 -9.09561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50137e+04 -1.51468e+04 -1.25718e+05 3.12024e+04 -9.45154e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 -8.11733e+01 2.09289e-04 DD step 20540999 load imb.: force 19.8% Step Time Lambda 20541000 410820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09648e+03 1.22002e+04 2.77092e+01 5.33097e+01 -9.14691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48612e+04 -1.53568e+04 -1.26309e+05 3.10411e+04 -9.52683e+04 Temperature Pressure (bar) Constr. rmsd 2.96923e+02 -3.81587e+01 1.94446e-04 DD step 20541499 load imb.: force 18.4% Step Time Lambda 20541500 410830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06315e+03 1.22168e+04 2.05200e+01 5.44404e+01 -9.10860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48035e+04 -1.51613e+04 -1.25696e+05 3.12761e+04 -9.44199e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 -1.41888e+02 1.92754e-04 DD step 20541999 load imb.: force 17.6% Step Time Lambda 20542000 410840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19155e+03 1.22798e+04 4.08879e+01 6.11610e+01 -9.13530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47190e+04 -1.53802e+04 -1.25879e+05 3.12687e+04 -9.46102e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 -1.05629e+02 1.84612e-04 DD step 20542499 load imb.: force 20.5% Step Time Lambda 20542500 410850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03315e+03 1.21483e+04 1.96858e+01 7.79993e+01 -9.15656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.52028e+04 -1.26263e+05 3.14888e+04 -9.47740e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -1.70323e+01 1.97628e-04 DD step 20542999 load imb.: force 20.0% Step Time Lambda 20543000 410860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10278e+03 1.23824e+04 2.22835e+01 9.31884e+01 -9.13359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52085e+04 -1.52805e+04 -1.26224e+05 3.11858e+04 -9.50384e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 -5.18976e+01 1.98881e-04 DD step 20543499 load imb.: force 19.2% Step Time Lambda 20543500 410870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14984e+03 1.23427e+04 3.89949e+01 7.39695e+01 -9.07655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47489e+04 -1.52865e+04 -1.25195e+05 3.12559e+04 -9.39394e+04 Temperature Pressure (bar) Constr. rmsd 2.98978e+02 1.12545e+01 1.93370e-04 DD step 20543999 load imb.: force 19.8% Step Time Lambda 20544000 410880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94562e+03 1.21505e+04 4.79645e+01 6.36737e+01 -9.11088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48953e+04 -1.51320e+04 -1.25928e+05 3.14491e+04 -9.44791e+04 Temperature Pressure (bar) Constr. rmsd 3.00826e+02 2.80827e+01 2.03548e-04 DD step 20544499 load imb.: force 19.1% Step Time Lambda 20544500 410890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02678e+03 1.22254e+04 4.19599e+01 5.82740e+01 -9.07467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41360e+04 -1.50975e+04 -1.24628e+05 3.15853e+04 -9.30425e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 -4.53620e+01 2.02478e-04 DD step 20544999 load imb.: force 18.6% Step Time Lambda 20545000 410900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25734e+03 1.21846e+04 3.44716e+01 5.32943e+01 -9.09111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48667e+04 -1.51759e+04 -1.25424e+05 3.14172e+04 -9.40067e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 -2.26165e+01 2.34443e-04 DD step 20545499 load imb.: force 19.4% Step Time Lambda 20545500 410910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18298e+03 1.24621e+04 3.99141e+01 4.93918e+01 -9.12835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44752e+04 -1.54620e+04 -1.25486e+05 3.15139e+04 -9.39724e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 -6.33410e+01 1.91859e-04 DD step 20545999 load imb.: force 17.3% Step Time Lambda 20546000 410920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96922e+03 1.21083e+04 2.27714e+01 6.41676e+01 -9.15708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45559e+04 -1.50986e+04 -1.26061e+05 3.14120e+04 -9.46488e+04 Temperature Pressure (bar) Constr. rmsd 3.00471e+02 -1.96057e+01 1.89439e-04 DD step 20546499 load imb.: force 18.1% Step Time Lambda 20546500 410930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00743e+03 1.21531e+04 3.13302e+01 6.74713e+01 -9.10759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50031e+04 -1.53266e+04 -1.26146e+05 3.17067e+04 -9.44395e+04 Temperature Pressure (bar) Constr. rmsd 3.03290e+02 1.41001e+01 1.93968e-04 DD step 20546999 load imb.: force 17.5% Step Time Lambda 20547000 410940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97729e+03 1.21210e+04 1.80434e+01 7.75573e+01 -9.14643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51065e+04 -1.52122e+04 -1.26589e+05 3.10391e+04 -9.55500e+04 Temperature Pressure (bar) Constr. rmsd 2.96905e+02 6.35419e+00 1.97577e-04 DD step 20547499 load imb.: force 19.8% Step Time Lambda 20547500 410950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07705e+03 1.22699e+04 3.02796e+01 5.39510e+01 -9.11474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47925e+04 -1.52976e+04 -1.25806e+05 3.14091e+04 -9.43973e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 7.89864e+01 1.86393e-04 DD step 20547999 load imb.: force 20.7% Step Time Lambda 20548000 410960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94204e+03 1.21943e+04 3.91272e+01 6.45138e+01 -9.11692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50041e+04 -1.53087e+04 -1.26242e+05 3.13021e+04 -9.49400e+04 Temperature Pressure (bar) Constr. rmsd 2.99420e+02 -1.60602e+01 1.89838e-04 DD step 20548499 load imb.: force 18.8% Step Time Lambda 20548500 410970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05859e+03 1.23191e+04 3.81982e+01 6.70305e+01 -9.12935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50108e+04 -1.52638e+04 -1.26085e+05 3.13718e+04 -9.47134e+04 Temperature Pressure (bar) Constr. rmsd 3.00087e+02 6.55316e+01 2.01205e-04 DD step 20548999 load imb.: force 20.4% Step Time Lambda 20549000 410980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07051e+03 1.22911e+04 1.47564e+01 6.49853e+01 -9.08888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45250e+04 -1.52698e+04 -1.25242e+05 3.12766e+04 -9.39657e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -1.45790e+01 2.02848e-04 DD step 20549499 load imb.: force 18.9% Step Time Lambda 20549500 410990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00324e+03 1.23288e+04 2.13638e+01 6.15581e+01 -9.13863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49947e+04 -1.54050e+04 -1.26371e+05 3.21329e+04 -9.42381e+04 Temperature Pressure (bar) Constr. rmsd 3.07367e+02 -5.25837e+01 2.07362e-04 DD step 20549999 load imb.: force 20.1% Step Time Lambda 20550000 411000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14842e+03 1.20775e+04 2.99132e+01 6.53595e+01 -9.14264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41276e+04 -1.52022e+04 -1.25435e+05 3.13523e+04 -9.40827e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 -8.58376e+00 1.85403e-04 DD step 20550499 load imb.: force 19.0% Step Time Lambda 20550500 411010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05289e+03 1.23130e+04 1.61127e+01 5.39917e+01 -9.09849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44245e+04 -1.52256e+04 -1.25199e+05 3.18316e+04 -9.33674e+04 Temperature Pressure (bar) Constr. rmsd 3.04485e+02 1.29167e+01 2.03602e-04 DD step 20550999 load imb.: force 18.4% Step Time Lambda 20551000 411020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02646e+03 1.21116e+04 3.22411e+01 4.91314e+01 -9.10872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47090e+04 -1.52524e+04 -1.25829e+05 3.16030e+04 -9.42262e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 5.17046e+01 1.96617e-04 DD step 20551499 load imb.: force 18.2% Step Time Lambda 20551500 411030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10545e+03 1.21499e+04 2.43195e+01 7.36733e+01 -9.14433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41950e+04 -1.51994e+04 -1.25484e+05 3.10333e+04 -9.44510e+04 Temperature Pressure (bar) Constr. rmsd 2.96849e+02 6.16134e+01 1.92585e-04 DD step 20551999 load imb.: force 18.7% Step Time Lambda 20552000 411040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05766e+03 1.21623e+04 3.27711e+01 5.75353e+01 -9.11923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48999e+04 -1.53348e+04 -1.26117e+05 3.07640e+04 -9.53527e+04 Temperature Pressure (bar) Constr. rmsd 2.94273e+02 1.96989e+01 1.89399e-04 DD step 20552499 load imb.: force 20.3% Step Time Lambda 20552500 411050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90793e+03 1.21100e+04 3.26865e+01 6.05265e+01 -9.07753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47797e+04 -1.52546e+04 -1.25698e+05 3.13141e+04 -9.43844e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 -3.52265e+01 2.00464e-04 DD step 20552999 load imb.: force 22.9% Step Time Lambda 20553000 411060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02441e+03 1.21933e+04 3.03391e+01 5.15846e+01 -9.14578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44257e+04 -1.51158e+04 -1.25700e+05 3.18412e+04 -9.38585e+04 Temperature Pressure (bar) Constr. rmsd 3.04577e+02 -5.37485e+01 1.95247e-04 DD step 20553499 load imb.: force 19.2% Step Time Lambda 20553500 411070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01358e+03 1.26093e+04 1.99890e+01 5.07344e+01 -9.18471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50446e+04 -1.53345e+04 -1.26533e+05 3.13235e+04 -9.52091e+04 Temperature Pressure (bar) Constr. rmsd 2.99624e+02 3.60356e+01 2.02701e-04 DD step 20553999 load imb.: force 20.8% Step Time Lambda 20554000 411080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07597e+03 1.21453e+04 3.53881e+01 7.16706e+01 -9.11203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44069e+04 -1.51029e+04 -1.25302e+05 3.18602e+04 -9.34416e+04 Temperature Pressure (bar) Constr. rmsd 3.04758e+02 9.84834e+00 2.03271e-04 DD step 20554499 load imb.: force 17.9% Step Time Lambda 20554500 411090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31698e+03 1.23231e+04 3.90332e+01 6.43342e+01 -9.10049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50721e+04 -1.53386e+04 -1.25672e+05 3.14458e+04 -9.42263e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 9.67563e+01 1.99057e-04 DD step 20554999 load imb.: force 18.8% Step Time Lambda 20555000 411100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96824e+03 1.21253e+04 3.27249e+01 7.75034e+01 -9.12034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48228e+04 -1.51861e+04 -1.26009e+05 3.13320e+04 -9.46765e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 3.11373e+01 2.00904e-04 DD step 20555499 load imb.: force 16.5% Step Time Lambda 20555500 411110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27425e+03 1.24743e+04 3.23839e+01 6.56795e+01 -9.12443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48285e+04 -1.54747e+04 -1.25701e+05 3.08813e+04 -9.48196e+04 Temperature Pressure (bar) Constr. rmsd 2.95395e+02 -1.16862e+02 1.98299e-04 DD step 20555999 load imb.: force 18.6% Step Time Lambda 20556000 411120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23690e+03 1.22418e+04 1.34989e+01 5.40975e+01 -9.14123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50337e+04 -1.53507e+04 -1.26250e+05 3.10653e+04 -9.51851e+04 Temperature Pressure (bar) Constr. rmsd 2.97155e+02 3.06307e+01 1.95421e-04 DD step 20556499 load imb.: force 23.0% Step Time Lambda 20556500 411130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99687e+03 1.24608e+04 2.20714e+01 5.36600e+01 -9.09675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51217e+04 -1.54037e+04 -1.25960e+05 3.17502e+04 -9.42093e+04 Temperature Pressure (bar) Constr. rmsd 3.03706e+02 2.37147e+01 2.00201e-04 DD step 20556999 load imb.: force 21.5% Step Time Lambda 20557000 411140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29880e+03 1.23827e+04 1.45642e+01 6.35148e+01 -9.12874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43367e+04 -1.51843e+04 -1.25049e+05 3.13466e+04 -9.37022e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 -6.59466e+01 2.01244e-04 DD step 20557499 load imb.: force 21.6% Step Time Lambda 20557500 411150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14615e+03 1.24417e+04 2.51275e+01 7.60635e+01 -9.11130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48554e+04 -1.54538e+04 -1.25733e+05 3.11701e+04 -9.45629e+04 Temperature Pressure (bar) Constr. rmsd 2.98157e+02 -9.81699e+01 1.92277e-04 DD step 20557999 load imb.: force 16.9% Step Time Lambda 20558000 411160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27399e+03 1.20711e+04 1.74168e+01 7.50947e+01 -9.10590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50876e+04 -1.52462e+04 -1.25955e+05 3.12235e+04 -9.47317e+04 Temperature Pressure (bar) Constr. rmsd 2.98668e+02 -7.56779e+00 1.93063e-04 DD step 20558499 load imb.: force 21.3% Step Time Lambda 20558500 411170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84259e+03 1.25340e+04 5.22940e+01 4.44904e+01 -9.06496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55188e+04 -1.53659e+04 -1.26061e+05 3.14993e+04 -9.45616e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 1.82859e+01 1.96267e-04 DD step 20558999 load imb.: force 23.2% Step Time Lambda 20559000 411180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19911e+03 1.21134e+04 2.72051e+01 7.28725e+01 -9.12819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44252e+04 -1.52118e+04 -1.25506e+05 3.16542e+04 -9.38521e+04 Temperature Pressure (bar) Constr. rmsd 3.02788e+02 4.05189e+01 2.08182e-04 DD step 20559499 load imb.: force 20.8% Step Time Lambda 20559500 411190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09731e+03 1.22181e+04 3.94517e+01 6.10578e+01 -9.08678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51845e+04 -1.54570e+04 -1.26093e+05 3.14696e+04 -9.46238e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 9.55510e+01 1.98420e-04 DD step 20559999 load imb.: force 20.2% Step Time Lambda 20560000 411200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12455e+03 1.22497e+04 2.05978e+01 6.19909e+01 -9.14134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49817e+04 -1.52690e+04 -1.26207e+05 3.13909e+04 -9.48163e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 -3.87322e+01 1.97260e-04 DD step 20560499 load imb.: force 19.9% Step Time Lambda 20560500 411210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34210e+03 1.22911e+04 1.52293e+01 5.16120e+01 -9.09661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54399e+04 -1.53773e+04 -1.26083e+05 3.13857e+04 -9.46976e+04 Temperature Pressure (bar) Constr. rmsd 3.00220e+02 4.16929e+01 2.01083e-04 DD step 20560999 load imb.: force 18.7% Step Time Lambda 20561000 411220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05066e+03 1.23977e+04 4.40481e+01 6.66344e+01 -9.07820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49724e+04 -1.53455e+04 -1.25541e+05 3.15045e+04 -9.40364e+04 Temperature Pressure (bar) Constr. rmsd 3.01356e+02 -3.59332e+01 1.89640e-04 DD step 20561499 load imb.: force 24.2% Step Time Lambda 20561500 411230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07265e+03 1.22278e+04 3.04650e+01 7.20096e+01 -9.11132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46269e+04 -1.53944e+04 -1.25732e+05 3.13446e+04 -9.43871e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 -9.93674e+01 2.03064e-04 DD step 20561999 load imb.: force 19.1% Step Time Lambda 20562000 411240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14316e+03 1.21962e+04 2.62087e+01 6.47995e+01 -9.13280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48418e+04 -1.52580e+04 -1.25997e+05 3.09964e+04 -9.50010e+04 Temperature Pressure (bar) Constr. rmsd 2.96496e+02 -4.08919e+01 1.96903e-04 DD step 20562499 load imb.: force 23.8% Step Time Lambda 20562500 411250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06111e+03 1.23487e+04 3.26923e+01 5.81442e+01 -9.12174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49812e+04 -1.52461e+04 -1.25944e+05 3.13044e+04 -9.46397e+04 Temperature Pressure (bar) Constr. rmsd 2.99442e+02 -1.10600e+02 1.97992e-04 DD step 20562999 load imb.: force 19.5% Step Time Lambda 20563000 411260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02679e+03 1.22028e+04 3.26459e+01 5.50253e+01 -9.10073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48171e+04 -1.52551e+04 -1.25762e+05 3.15215e+04 -9.42406e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 5.10546e+01 1.87742e-04 DD step 20563499 load imb.: force 19.0% Step Time Lambda 20563500 411270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28171e+03 1.22493e+04 2.05140e+01 4.90568e+01 -9.07951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47091e+04 -1.53782e+04 -1.25282e+05 3.11880e+04 -9.40938e+04 Temperature Pressure (bar) Constr. rmsd 2.98329e+02 5.93672e+01 2.02759e-04 DD step 20563999 load imb.: force 20.2% Step Time Lambda 20564000 411280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19778e+03 1.24196e+04 2.47295e+01 7.08430e+01 -9.08605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48390e+04 -1.52691e+04 -1.25256e+05 3.13887e+04 -9.38670e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 1.04949e+01 2.06166e-04 DD step 20564499 load imb.: force 20.6% Step Time Lambda 20564500 411290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17993e+03 1.23166e+04 3.08869e+01 5.60479e+01 -9.11155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50953e+04 -1.55638e+04 -1.26191e+05 3.16154e+04 -9.45758e+04 Temperature Pressure (bar) Constr. rmsd 3.02416e+02 6.07861e+01 2.09339e-04 DD step 20564999 load imb.: force 19.8% Step Time Lambda 20565000 411300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01232e+03 1.21509e+04 2.35209e+01 7.04840e+01 -9.05935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48761e+04 -1.52885e+04 -1.25501e+05 3.15336e+04 -9.39672e+04 Temperature Pressure (bar) Constr. rmsd 3.01634e+02 -2.88429e+01 2.03865e-04 DD step 20565499 load imb.: force 17.4% Step Time Lambda 20565500 411310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16255e+03 1.21913e+04 5.54634e+01 6.40702e+01 -9.14475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43516e+04 -1.52950e+04 -1.25621e+05 3.18690e+04 -9.37516e+04 Temperature Pressure (bar) Constr. rmsd 3.04843e+02 4.71717e+00 1.96445e-04 DD step 20565999 load imb.: force 20.4% Step Time Lambda 20566000 411320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29853e+03 1.24613e+04 2.86550e+01 3.62984e+01 -9.15172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55051e+04 -1.54632e+04 -1.26661e+05 3.15693e+04 -9.50914e+04 Temperature Pressure (bar) Constr. rmsd 3.01975e+02 2.17852e+01 1.85742e-04 DD step 20566499 load imb.: force 22.3% Step Time Lambda 20566500 411330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12261e+03 1.24167e+04 3.22288e+01 7.83822e+01 -9.10046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45322e+04 -1.53300e+04 -1.25217e+05 3.18842e+04 -9.33327e+04 Temperature Pressure (bar) Constr. rmsd 3.04988e+02 -6.41898e+00 2.11985e-04 DD step 20566999 load imb.: force 21.4% Step Time Lambda 20567000 411340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11581e+03 1.22828e+04 2.99944e+01 5.87123e+01 -9.13248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47245e+04 -1.51382e+04 -1.25700e+05 3.13835e+04 -9.43166e+04 Temperature Pressure (bar) Constr. rmsd 3.00199e+02 9.45603e+00 1.99690e-04 DD step 20567499 load imb.: force 21.0% Step Time Lambda 20567500 411350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09809e+03 1.23511e+04 6.00258e+01 5.49728e+01 -9.12103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51104e+04 -1.52890e+04 -1.26046e+05 3.15196e+04 -9.45259e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 1.00688e+02 2.06327e-04 DD step 20567999 load imb.: force 20.4% Step Time Lambda 20568000 411360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13010e+03 1.22187e+04 3.99665e+01 6.93919e+01 -9.10165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47776e+04 -1.52269e+04 -1.25563e+05 3.16317e+04 -9.39311e+04 Temperature Pressure (bar) Constr. rmsd 3.02573e+02 5.17597e+01 2.07206e-04 DD step 20568499 load imb.: force 18.7% Step Time Lambda 20568500 411370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22545e+03 1.21690e+04 3.79404e+01 5.49992e+01 -9.12589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46400e+04 -1.52498e+04 -1.25661e+05 3.14437e+04 -9.42177e+04 Temperature Pressure (bar) Constr. rmsd 3.00774e+02 4.61690e+01 2.01079e-04 DD step 20568999 load imb.: force 20.8% Step Time Lambda 20569000 411380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10081e+03 1.22434e+04 5.04057e+01 5.27396e+01 -9.14737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44184e+04 -1.51226e+04 -1.25567e+05 3.19487e+04 -9.36187e+04 Temperature Pressure (bar) Constr. rmsd 3.05605e+02 -2.05790e+01 2.13071e-04 DD step 20569499 load imb.: force 20.4% Step Time Lambda 20569500 411390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95415e+03 1.25286e+04 5.35290e+01 5.63285e+01 -9.09414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51731e+04 -1.54004e+04 -1.25922e+05 3.15448e+04 -9.43775e+04 Temperature Pressure (bar) Constr. rmsd 3.01742e+02 2.19583e+00 1.96398e-04 DD step 20569999 load imb.: force 17.8% Step Time Lambda 20570000 411400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02309e+03 1.22784e+04 3.66695e+01 7.32646e+01 -9.09673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46189e+04 -1.52755e+04 -1.25450e+05 3.16941e+04 -9.37561e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 -2.63682e+01 1.98786e-04 DD step 20570499 load imb.: force 20.8% Step Time Lambda 20570500 411410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01038e+03 1.22237e+04 3.26252e+01 4.93145e+01 -9.06550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46385e+04 -1.52182e+04 -1.25196e+05 3.18101e+04 -9.33857e+04 Temperature Pressure (bar) Constr. rmsd 3.04279e+02 3.94344e+00 1.93702e-04 DD step 20570999 load imb.: force 16.7% Step Time Lambda 20571000 411420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03305e+03 1.22991e+04 2.62640e+01 5.59918e+01 -9.11712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48664e+04 -1.52741e+04 -1.25897e+05 3.13310e+04 -9.45662e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 -1.22861e+02 1.86690e-04 DD step 20571499 load imb.: force 20.0% Step Time Lambda 20571500 411430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09535e+03 1.23602e+04 4.58431e+01 7.44849e+01 -9.10637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50229e+04 -1.53433e+04 -1.25854e+05 3.14209e+04 -9.44332e+04 Temperature Pressure (bar) Constr. rmsd 3.00556e+02 3.79852e+01 2.06474e-04 DD step 20571999 load imb.: force 18.5% Step Time Lambda 20572000 411440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17156e+03 1.23271e+04 4.35484e+01 6.48226e+01 -9.06895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49459e+04 -1.53841e+04 -1.25412e+05 3.13424e+04 -9.40701e+04 Temperature Pressure (bar) Constr. rmsd 2.99805e+02 1.17570e+00 2.03663e-04 DD step 20572499 load imb.: force 20.5% Step Time Lambda 20572500 411450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95805e+03 1.24245e+04 1.94189e+01 6.77786e+01 -9.04463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57948e+04 -1.52628e+04 -1.26034e+05 3.14770e+04 -9.45571e+04 Temperature Pressure (bar) Constr. rmsd 3.01093e+02 9.78561e+01 1.90877e-04 DD step 20572999 load imb.: force 19.2% Step Time Lambda 20573000 411460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01874e+03 1.23757e+04 5.03661e+01 6.19544e+01 -9.06297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46463e+04 -1.52025e+04 -1.24972e+05 3.14654e+04 -9.35064e+04 Temperature Pressure (bar) Constr. rmsd 3.00982e+02 -1.18916e+02 2.03638e-04 DD step 20573499 load imb.: force 19.2% Step Time Lambda 20573500 411470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23432e+03 1.22085e+04 3.40518e+01 5.67060e+01 -9.07840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45149e+04 -1.52677e+04 -1.25033e+05 3.18005e+04 -9.32325e+04 Temperature Pressure (bar) Constr. rmsd 3.04187e+02 -6.00104e+01 1.95104e-04 DD step 20573999 load imb.: force 20.6% Step Time Lambda 20574000 411480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10296e+03 1.23527e+04 1.50284e+01 6.06585e+01 -9.10192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43385e+04 -1.53517e+04 -1.25178e+05 3.14651e+04 -9.37130e+04 Temperature Pressure (bar) Constr. rmsd 3.00979e+02 4.88867e+01 2.03015e-04 DD step 20574499 load imb.: force 19.4% Step Time Lambda 20574500 411490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05297e+03 1.21460e+04 2.27100e+01 5.38017e+01 -9.07316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46470e+04 -1.52683e+04 -1.25371e+05 3.16107e+04 -9.37607e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 -5.67122e+00 1.87233e-04 DD step 20574999 load imb.: force 21.3% Step Time Lambda 20575000 411500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94807e+03 1.23910e+04 2.72473e+01 6.77003e+01 -9.10255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55754e+04 -1.51966e+04 -1.26363e+05 3.12114e+04 -9.51520e+04 Temperature Pressure (bar) Constr. rmsd 2.98553e+02 7.05015e+01 1.96263e-04 DD step 20575499 load imb.: force 23.5% Step Time Lambda 20575500 411510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98464e+03 1.21863e+04 2.80021e+01 4.34427e+01 -9.11900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44926e+04 -1.51424e+04 -1.25582e+05 3.14078e+04 -9.41747e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -2.89045e+01 1.92061e-04 DD step 20575999 load imb.: force 18.0% Step Time Lambda 20576000 411520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16166e+03 1.21118e+04 2.08995e+01 6.98368e+01 -9.07545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45420e+04 -1.52386e+04 -1.25171e+05 3.15308e+04 -9.36402e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 -2.55941e+01 1.90011e-04 DD step 20576499 load imb.: force 18.7% Step Time Lambda 20576500 411530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13157e+03 1.22512e+04 4.07176e+01 6.78945e+01 -9.10428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49847e+04 -1.53762e+04 -1.25912e+05 3.16459e+04 -9.42665e+04 Temperature Pressure (bar) Constr. rmsd 3.02708e+02 -1.11841e+01 1.94768e-04 DD step 20576999 load imb.: force 18.6% Step Time Lambda 20577000 411540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95565e+03 1.22724e+04 3.14618e+01 5.54399e+01 -9.06556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47609e+04 -1.51055e+04 -1.25207e+05 3.17711e+04 -9.34359e+04 Temperature Pressure (bar) Constr. rmsd 3.03906e+02 6.97261e+01 2.14021e-04 DD step 20577499 load imb.: force 16.7% Step Time Lambda 20577500 411550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21731e+03 1.21794e+04 2.44927e+01 5.60260e+01 -9.07736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46578e+04 -1.52809e+04 -1.25235e+05 3.10731e+04 -9.41619e+04 Temperature Pressure (bar) Constr. rmsd 2.97230e+02 5.82151e+01 1.96330e-04 DD step 20577999 load imb.: force 19.0% Step Time Lambda 20578000 411560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98757e+03 1.22269e+04 3.32729e+01 6.68677e+01 -9.06052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44638e+04 -1.51862e+04 -1.24941e+05 3.17630e+04 -9.31776e+04 Temperature Pressure (bar) Constr. rmsd 3.03828e+02 1.11278e+02 2.06195e-04 DD step 20578499 load imb.: force 19.5% Step Time Lambda 20578500 411570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90813e+03 1.20986e+04 2.54575e+01 7.64137e+01 -9.07815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47694e+04 -1.51882e+04 -1.25630e+05 3.14661e+04 -9.41644e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 1.45481e+01 1.85273e-04 DD step 20578999 load imb.: force 19.7% Step Time Lambda 20579000 411580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15331e+03 1.20766e+04 2.27019e+01 6.39977e+01 -9.07256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47258e+04 -1.52674e+04 -1.25402e+05 3.10036e+04 -9.43985e+04 Temperature Pressure (bar) Constr. rmsd 2.96565e+02 -6.86815e+01 1.86840e-04 DD step 20579499 load imb.: force 19.2% Step Time Lambda 20579500 411590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98030e+03 1.21242e+04 3.28109e+01 5.81683e+01 -9.11786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38696e+04 -1.52214e+04 -1.25074e+05 3.12999e+04 -9.37743e+04 Temperature Pressure (bar) Constr. rmsd 2.99399e+02 -3.60973e+01 1.88500e-04 DD step 20579999 load imb.: force 18.1% Step Time Lambda 20580000 411600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10065e+03 1.23673e+04 3.54873e+01 4.71979e+01 -9.05319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49746e+04 -1.54945e+04 -1.25450e+05 3.11719e+04 -9.42785e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 -1.24521e+02 1.98648e-04 DD step 20580499 load imb.: force 18.8% Step Time Lambda 20580500 411610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17608e+03 1.21090e+04 2.52802e+01 7.92976e+01 -9.06737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45322e+04 -1.51897e+04 -1.25006e+05 3.14653e+04 -9.35406e+04 Temperature Pressure (bar) Constr. rmsd 3.00981e+02 2.42831e+01 1.97876e-04 DD step 20580999 load imb.: force 27.4% Step Time Lambda 20581000 411620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05334e+03 1.22405e+04 3.74622e+01 6.08507e+01 -9.09771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42039e+04 -1.53161e+04 -1.25105e+05 3.16591e+04 -9.34459e+04 Temperature Pressure (bar) Constr. rmsd 3.02835e+02 -4.50586e+01 2.14849e-04 DD step 20581499 load imb.: force 18.7% Step Time Lambda 20581500 411630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02654e+03 1.24053e+04 3.19029e+01 5.76053e+01 -9.15923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45745e+04 -1.52214e+04 -1.25867e+05 3.14021e+04 -9.44648e+04 Temperature Pressure (bar) Constr. rmsd 3.00377e+02 -2.28819e+01 2.18754e-04 DD step 20581999 load imb.: force 20.9% Step Time Lambda 20582000 411640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04952e+03 1.22573e+04 1.96138e+01 8.26887e+01 -9.08574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46594e+04 -1.52292e+04 -1.25337e+05 3.17978e+04 -9.35390e+04 Temperature Pressure (bar) Constr. rmsd 3.04162e+02 -4.30331e+01 2.09793e-04 DD step 20582499 load imb.: force 18.5% Step Time Lambda 20582500 411650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98631e+03 1.20734e+04 2.85534e+01 5.63092e+01 -9.09470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44989e+04 -1.50348e+04 -1.25336e+05 3.11582e+04 -9.41778e+04 Temperature Pressure (bar) Constr. rmsd 2.98043e+02 -7.51036e+01 1.85882e-04 DD step 20582999 load imb.: force 18.6% Step Time Lambda 20583000 411660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21353e+03 1.24178e+04 1.46593e+01 6.44390e+01 -9.09875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49907e+04 -1.53273e+04 -1.25595e+05 3.13426e+04 -9.42525e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 -1.15180e+02 1.98503e-04 DD step 20583499 load imb.: force 19.2% Step Time Lambda 20583500 411670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06733e+03 1.22678e+04 4.71018e+01 6.22145e+01 -9.05121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49176e+04 -1.52682e+04 -1.25253e+05 3.13682e+04 -9.38853e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 3.89095e+01 2.03761e-04 DD step 20583999 load imb.: force 20.6% Step Time Lambda 20584000 411680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88325e+03 1.24543e+04 4.19836e+01 5.17270e+01 -9.07290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53874e+04 -1.50946e+04 -1.25780e+05 3.16161e+04 -9.41639e+04 Temperature Pressure (bar) Constr. rmsd 3.02423e+02 -4.48468e+01 1.93746e-04 DD step 20584499 load imb.: force 20.5% Step Time Lambda 20584500 411690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11142e+03 1.22132e+04 3.53188e+01 4.92031e+01 -9.12969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42240e+04 -1.51961e+04 -1.25308e+05 3.11650e+04 -9.41429e+04 Temperature Pressure (bar) Constr. rmsd 2.98109e+02 -5.51525e+01 1.94366e-04 DD step 20584999 load imb.: force 19.5% Step Time Lambda 20585000 411700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36758e+03 1.23605e+04 2.49481e+01 5.57860e+01 -9.12172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51353e+04 -1.54738e+04 -1.26018e+05 3.12763e+04 -9.47413e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 -8.23229e+01 1.93751e-04 DD step 20585499 load imb.: force 20.6% Step Time Lambda 20585500 411710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99300e+03 1.23926e+04 1.87271e+01 7.07412e+01 -9.08542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53279e+04 -1.52056e+04 -1.25913e+05 3.12551e+04 -9.46576e+04 Temperature Pressure (bar) Constr. rmsd 2.98970e+02 4.79901e+01 1.82188e-04 DD step 20585999 load imb.: force 17.8% Step Time Lambda 20586000 411720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22889e+03 1.22325e+04 2.93782e+01 6.31236e+01 -9.06587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49784e+04 -1.53336e+04 -1.25417e+05 3.16313e+04 -9.37855e+04 Temperature Pressure (bar) Constr. rmsd 3.02568e+02 -4.69822e+01 1.99856e-04 DD step 20586499 load imb.: force 17.8% Step Time Lambda 20586500 411730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96526e+03 1.24727e+04 2.88010e+01 6.05637e+01 -9.06372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52896e+04 -1.53273e+04 -1.25727e+05 3.14072e+04 -9.43195e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 3.55762e+01 1.90411e-04 DD step 20586999 load imb.: force 22.5% Step Time Lambda 20587000 411740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15167e+03 1.24026e+04 3.18148e+01 6.28547e+01 -9.11826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49545e+04 -1.53217e+04 -1.25810e+05 3.12074e+04 -9.46025e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 -4.80775e+01 1.97777e-04 DD step 20587499 load imb.: force 22.5% Step Time Lambda 20587500 411750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89127e+03 1.21836e+04 2.32823e+01 7.38629e+01 -9.07263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54061e+04 -1.52612e+04 -1.26222e+05 3.15066e+04 -9.47150e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 6.36029e+01 1.97987e-04 DD step 20587999 load imb.: force 19.1% Step Time Lambda 20588000 411760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99605e+03 1.23092e+04 1.92183e+01 4.42864e+01 -9.08934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48885e+04 -1.51756e+04 -1.25589e+05 3.13899e+04 -9.41988e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 2.48108e+01 2.02763e-04 DD step 20588499 load imb.: force 18.5% Step Time Lambda 20588500 411770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22996e+03 1.21550e+04 2.93257e+01 9.08702e+01 -9.06222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46509e+04 -1.52391e+04 -1.25007e+05 3.10361e+04 -9.39710e+04 Temperature Pressure (bar) Constr. rmsd 2.96875e+02 4.96612e+01 1.89350e-04 DD step 20588999 load imb.: force 17.9% Step Time Lambda 20589000 411780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94563e+03 1.20918e+04 2.78558e+01 9.02773e+01 -9.11267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40407e+04 -1.51346e+04 -1.25146e+05 3.17163e+04 -9.34301e+04 Temperature Pressure (bar) Constr. rmsd 3.03382e+02 1.14761e+01 2.13939e-04 DD step 20589499 load imb.: force 21.4% Step Time Lambda 20589500 411790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05093e+03 1.21386e+04 3.41681e+01 5.13108e+01 -9.07970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49157e+04 -1.52954e+04 -1.25733e+05 3.15613e+04 -9.41718e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 6.05861e+01 2.03058e-04 DD step 20589999 load imb.: force 19.5% Step Time Lambda 20590000 411800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05485e+03 1.23938e+04 3.89875e+01 8.39077e+01 -9.13351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52496e+04 -1.53616e+04 -1.26375e+05 3.13189e+04 -9.50559e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 1.43059e+01 1.91381e-04 DD step 20590499 load imb.: force 17.0% Step Time Lambda 20590500 411810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18163e+03 1.22426e+04 4.47610e+01 5.14890e+01 -9.04095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45506e+04 -1.51540e+04 -1.24594e+05 3.10631e+04 -9.35305e+04 Temperature Pressure (bar) Constr. rmsd 2.97134e+02 2.82795e+01 1.91589e-04 DD step 20590999 load imb.: force 22.0% Step Time Lambda 20591000 411820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89496e+03 1.23440e+04 2.48413e+01 6.30564e+01 -9.12375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51127e+04 -1.52935e+04 -1.26317e+05 3.14679e+04 -9.48489e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 2.90484e+01 1.84631e-04 DD step 20591499 load imb.: force 19.4% Step Time Lambda 20591500 411830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93403e+03 1.23567e+04 3.42328e+01 7.33083e+01 -9.10943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52519e+04 -1.52271e+04 -1.26175e+05 3.14409e+04 -9.47342e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 3.55106e+01 2.01143e-04 DD step 20591999 load imb.: force 23.2% Step Time Lambda 20592000 411840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12987e+03 1.22729e+04 3.01877e+01 6.72016e+01 -9.10265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49991e+04 -1.53841e+04 -1.25910e+05 3.15887e+04 -9.43209e+04 Temperature Pressure (bar) Constr. rmsd 3.02161e+02 4.43025e+00 1.87714e-04 DD step 20592499 load imb.: force 22.8% Step Time Lambda 20592500 411850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09341e+03 1.22440e+04 2.84164e+01 5.49225e+01 -9.10175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46644e+04 -1.54139e+04 -1.25675e+05 3.14834e+04 -9.41917e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 -6.30583e+01 1.93030e-04 DD step 20592999 load imb.: force 17.9% Step Time Lambda 20593000 411860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98925e+03 1.22499e+04 2.85473e+01 7.65428e+01 -9.13411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38518e+04 -1.51552e+04 -1.25004e+05 3.12091e+04 -9.37946e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 -3.47317e+01 1.82344e-04 DD step 20593499 load imb.: force 18.7% Step Time Lambda 20593500 411870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92107e+03 1.22447e+04 2.59385e+01 8.53972e+01 -9.12637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45769e+04 -1.52951e+04 -1.25859e+05 3.12978e+04 -9.45609e+04 Temperature Pressure (bar) Constr. rmsd 2.99379e+02 1.18169e+01 1.93429e-04 DD step 20593999 load imb.: force 23.7% Step Time Lambda 20594000 411880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09286e+03 1.23462e+04 2.27248e+01 4.91564e+01 -9.10231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52383e+04 -1.52700e+04 -1.26021e+05 3.14995e+04 -9.45210e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 4.13369e+01 2.02461e-04 DD step 20594499 load imb.: force 22.9% Step Time Lambda 20594500 411890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05426e+03 1.25509e+04 4.33111e+01 6.08966e+01 -9.15833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47547e+04 -1.52915e+04 -1.25920e+05 3.15851e+04 -9.43352e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 -3.56014e+01 1.85949e-04 DD step 20594999 load imb.: force 21.5% Step Time Lambda 20595000 411900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26470e+03 1.23047e+04 5.05623e+01 6.38890e+01 -9.17117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46101e+04 -1.53301e+04 -1.25968e+05 3.11509e+04 -9.48172e+04 Temperature Pressure (bar) Constr. rmsd 2.97973e+02 -1.97319e+01 1.98118e-04 DD step 20595499 load imb.: force 20.9% Step Time Lambda 20595500 411910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11377e+03 1.22718e+04 2.00857e+01 8.39324e+01 -9.08595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49440e+04 -1.52086e+04 -1.25523e+05 3.17377e+04 -9.37849e+04 Temperature Pressure (bar) Constr. rmsd 3.03586e+02 -3.78660e+01 1.91142e-04 DD step 20595999 load imb.: force 20.3% Step Time Lambda 20596000 411920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29382e+03 1.22766e+04 3.24834e+01 6.25891e+01 -9.15515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47061e+04 -1.52504e+04 -1.25842e+05 3.11352e+04 -9.47072e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 -7.96107e+01 1.95411e-04 DD step 20596499 load imb.: force 19.3% Step Time Lambda 20596500 411930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11273e+03 1.22228e+04 3.54667e+01 5.41125e+01 -9.05522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48034e+04 -1.53550e+04 -1.25286e+05 3.17376e+04 -9.35480e+04 Temperature Pressure (bar) Constr. rmsd 3.03586e+02 2.01385e+01 1.91002e-04 DD step 20596999 load imb.: force 18.4% Step Time Lambda 20597000 411940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17835e+03 1.23848e+04 3.27466e+01 6.38157e+01 -9.11156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51005e+04 -1.53205e+04 -1.25877e+05 3.14110e+04 -9.44658e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 1.23580e+01 1.89852e-04 DD step 20597499 load imb.: force 19.3% Step Time Lambda 20597500 411950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14673e+03 1.23028e+04 2.43877e+01 8.26880e+01 -9.05528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54700e+04 -1.52262e+04 -1.25692e+05 3.10175e+04 -9.46749e+04 Temperature Pressure (bar) Constr. rmsd 2.96697e+02 4.76256e+00 2.00413e-04 DD step 20597999 load imb.: force 20.9% Step Time Lambda 20598000 411960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13788e+03 1.20895e+04 1.81873e+01 7.86426e+01 -9.11769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43569e+04 -1.52982e+04 -1.25508e+05 3.18188e+04 -9.36890e+04 Temperature Pressure (bar) Constr. rmsd 3.04362e+02 8.63489e+01 2.01340e-04 DD step 20598499 load imb.: force 19.7% Step Time Lambda 20598500 411970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02172e+03 1.23052e+04 2.64124e+01 7.50807e+01 -9.08311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50742e+04 -1.53210e+04 -1.25798e+05 3.05743e+04 -9.52236e+04 Temperature Pressure (bar) Constr. rmsd 2.92458e+02 -1.32430e+01 1.87800e-04 DD step 20598999 load imb.: force 17.9% Step Time Lambda 20599000 411980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00991e+03 1.23072e+04 3.00026e+01 6.25690e+01 -9.12922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51333e+04 -1.52221e+04 -1.26238e+05 3.11363e+04 -9.51016e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 3.67943e+01 1.85730e-04 DD step 20599499 load imb.: force 19.7% Step Time Lambda 20599500 411990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10280e+03 1.22354e+04 3.50532e+01 6.61562e+01 -9.12916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47655e+04 -1.53048e+04 -1.25922e+05 3.15714e+04 -9.43511e+04 Temperature Pressure (bar) Constr. rmsd 3.01996e+02 -7.51962e+01 2.01418e-04 DD step 20599999 load imb.: force 17.5% Step Time Lambda 20600000 412000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98763e+03 1.23433e+04 2.34568e+01 4.95222e+01 -9.12012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54070e+04 -1.52528e+04 -1.26457e+05 3.13180e+04 -9.51391e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 1.37931e+02 1.97968e-04 DD step 20600499 load imb.: force 20.0% Step Time Lambda 20600500 412010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93015e+03 1.22454e+04 2.34302e+01 4.99586e+01 -9.09428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48113e+04 -1.52744e+04 -1.25779e+05 3.15235e+04 -9.42560e+04 Temperature Pressure (bar) Constr. rmsd 3.01537e+02 3.52865e+01 2.02762e-04 DD step 20600999 load imb.: force 19.1% Step Time Lambda 20601000 412020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22452e+03 1.24215e+04 2.16429e+01 7.56522e+01 -9.08722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56166e+04 -1.54121e+04 -1.26157e+05 3.13792e+04 -9.47782e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 2.96234e+01 2.01561e-04 DD step 20601499 load imb.: force 21.2% Step Time Lambda 20601500 412030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13983e+03 1.22332e+04 4.01738e+01 5.95576e+01 -9.17714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47574e+04 -1.52473e+04 -1.26303e+05 3.18801e+04 -9.44232e+04 Temperature Pressure (bar) Constr. rmsd 3.04948e+02 2.86398e+01 2.05018e-04 DD step 20601999 load imb.: force 19.6% Step Time Lambda 20602000 412040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07994e+03 1.23503e+04 3.30236e+01 6.57369e+01 -9.07149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49708e+04 -1.53766e+04 -1.25533e+05 3.10079e+04 -9.45253e+04 Temperature Pressure (bar) Constr. rmsd 2.96606e+02 -3.47212e+01 1.93651e-04 DD step 20602499 load imb.: force 18.0% Step Time Lambda 20602500 412050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16378e+03 1.25074e+04 3.66666e+01 5.61584e+01 -9.09472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50706e+04 -1.53597e+04 -1.25613e+05 3.13688e+04 -9.42447e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 -1.02201e+02 1.98576e-04 DD step 20602999 load imb.: force 18.9% Step Time Lambda 20603000 412060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22699e+03 1.23264e+04 2.49617e+01 5.04459e+01 -9.13837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49842e+04 -1.54463e+04 -1.26185e+05 3.09770e+04 -9.52084e+04 Temperature Pressure (bar) Constr. rmsd 2.96310e+02 2.57316e+01 1.92325e-04 DD step 20603499 load imb.: force 18.0% Step Time Lambda 20603500 412070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88998e+03 1.20983e+04 3.29420e+01 7.67012e+01 -9.08559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51712e+04 -1.50874e+04 -1.26017e+05 3.13230e+04 -9.46937e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 2.49865e+01 1.91453e-04 DD step 20603999 load imb.: force 20.4% Step Time Lambda 20604000 412080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96748e+03 1.22895e+04 1.86647e+01 5.85725e+01 -9.07048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49967e+04 -1.53202e+04 -1.25687e+05 3.09083e+04 -9.47791e+04 Temperature Pressure (bar) Constr. rmsd 2.95653e+02 -8.61097e+01 1.97001e-04 DD step 20604499 load imb.: force 22.2% Step Time Lambda 20604500 412090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01124e+03 1.24307e+04 2.27292e+01 5.92238e+01 -9.12542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50603e+04 -1.52543e+04 -1.26045e+05 3.16397e+04 -9.44053e+04 Temperature Pressure (bar) Constr. rmsd 3.02649e+02 -2.34426e+01 2.10391e-04 DD step 20604999 load imb.: force 20.6% Step Time Lambda 20605000 412100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11836e+03 1.23177e+04 3.28887e+01 4.26300e+01 -9.11537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44798e+04 -1.52163e+04 -1.25338e+05 3.15601e+04 -9.37781e+04 Temperature Pressure (bar) Constr. rmsd 3.01888e+02 -5.98670e+01 2.05998e-04 DD step 20605499 load imb.: force 19.0% Step Time Lambda 20605500 412110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14103e+03 1.21647e+04 4.85019e+01 7.03343e+01 -9.12664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49872e+04 -1.53522e+04 -1.26181e+05 3.17928e+04 -9.43885e+04 Temperature Pressure (bar) Constr. rmsd 3.04114e+02 1.32161e+01 1.98634e-04 DD step 20605999 load imb.: force 19.4% Step Time Lambda 20606000 412120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17880e+03 1.21130e+04 2.43623e+01 8.17333e+01 -9.14708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49789e+04 -1.52402e+04 -1.26292e+05 3.14846e+04 -9.48075e+04 Temperature Pressure (bar) Constr. rmsd 3.01166e+02 4.39947e+01 2.05048e-04 DD step 20606499 load imb.: force 17.3% Step Time Lambda 20606500 412130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07290e+03 1.23888e+04 2.49440e+01 7.05321e+01 -9.08916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53461e+04 -1.52307e+04 -1.25911e+05 3.14291e+04 -9.44821e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 1.07250e+02 1.97302e-04 DD step 20606999 load imb.: force 19.7% Step Time Lambda 20607000 412140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09173e+03 1.22574e+04 3.03416e+01 5.58857e+01 -9.07870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46551e+04 -1.51977e+04 -1.25205e+05 3.10542e+04 -9.41504e+04 Temperature Pressure (bar) Constr. rmsd 2.97048e+02 -6.96604e+01 1.90007e-04 DD step 20607499 load imb.: force 18.8% Step Time Lambda 20607500 412150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19555e+03 1.21434e+04 2.82893e+01 5.62812e+01 -9.09639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53563e+04 -1.54352e+04 -1.26332e+05 3.15709e+04 -9.47610e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 3.35772e+01 2.08651e-04 DD step 20607999 load imb.: force 19.1% Step Time Lambda 20608000 412160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80946e+03 1.22442e+04 3.12362e+01 5.35594e+01 -9.12086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42736e+04 -1.50815e+04 -1.25425e+05 3.12975e+04 -9.41277e+04 Temperature Pressure (bar) Constr. rmsd 2.99375e+02 1.17561e+02 1.88106e-04 DD step 20608499 load imb.: force 19.1% Step Time Lambda 20608500 412170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10130e+03 1.20700e+04 2.13343e+01 7.03786e+01 -9.15597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43668e+04 -1.50807e+04 -1.25744e+05 3.15604e+04 -9.41839e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 2.84789e+01 2.08630e-04 DD step 20608999 load imb.: force 18.9% Step Time Lambda 20609000 412180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03078e+03 1.21741e+04 3.03904e+01 5.30058e+01 -9.11628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48648e+04 -1.52850e+04 -1.26024e+05 3.18721e+04 -9.41522e+04 Temperature Pressure (bar) Constr. rmsd 3.04872e+02 -2.61603e+01 1.93633e-04 DD step 20609499 load imb.: force 17.3% Step Time Lambda 20609500 412190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12887e+03 1.21171e+04 2.17217e+01 4.78622e+01 -9.14455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42467e+04 -1.51855e+04 -1.25562e+05 3.10887e+04 -9.44734e+04 Temperature Pressure (bar) Constr. rmsd 2.97379e+02 -2.56859e+00 1.98925e-04 DD step 20609999 load imb.: force 18.9% Step Time Lambda 20610000 412200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99977e+03 1.19063e+04 2.09850e+01 5.08863e+01 -9.10849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39562e+04 -1.51005e+04 -1.25164e+05 3.11647e+04 -9.39990e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 -1.03276e+02 1.98654e-04 DD step 20610499 load imb.: force 18.4% Step Time Lambda 20610500 412210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95068e+03 1.20539e+04 2.50924e+01 4.95564e+01 -9.12468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42540e+04 -1.51467e+04 -1.25568e+05 3.17048e+04 -9.38636e+04 Temperature Pressure (bar) Constr. rmsd 3.03272e+02 -8.67190e+01 1.94940e-04 DD step 20610999 load imb.: force 20.5% Step Time Lambda 20611000 412220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10398e+03 1.24373e+04 2.57702e+01 5.87012e+01 -9.17163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43056e+04 -1.52602e+04 -1.25656e+05 3.10713e+04 -9.45850e+04 Temperature Pressure (bar) Constr. rmsd 2.97212e+02 -2.89414e-01 1.97838e-04 DD step 20611499 load imb.: force 18.6% Step Time Lambda 20611500 412230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14142e+03 1.24756e+04 3.45951e+01 5.48772e+01 -9.08855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49579e+04 -1.53186e+04 -1.25455e+05 3.14679e+04 -9.39876e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 4.68017e+01 2.01938e-04 DD step 20611999 load imb.: force 17.2% Step Time Lambda 20612000 412240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21504e+03 1.23172e+04 2.24139e+01 6.75124e+01 -9.17228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47041e+04 -1.53118e+04 -1.26117e+05 3.16071e+04 -9.45095e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 -1.06841e+01 1.99895e-04 DD step 20612499 load imb.: force 18.0% Step Time Lambda 20612500 412250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98616e+03 1.22325e+04 2.01658e+01 6.37255e+01 -9.02003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50849e+04 -1.51545e+04 -1.25137e+05 3.12990e+04 -9.38381e+04 Temperature Pressure (bar) Constr. rmsd 2.99391e+02 -9.87358e+00 1.96602e-04 DD step 20612999 load imb.: force 24.0% Step Time Lambda 20613000 412260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85395e+03 1.24476e+04 2.83112e+01 5.84169e+01 -9.13321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54329e+04 -1.52517e+04 -1.26628e+05 3.13910e+04 -9.52374e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 9.42741e+01 1.91894e-04 DD step 20613499 load imb.: force 20.6% Step Time Lambda 20613500 412270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22366e+03 1.21704e+04 4.42776e+01 6.74580e+01 -9.05877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51982e+04 -1.54639e+04 -1.25744e+05 3.12939e+04 -9.44502e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 3.79979e+01 1.92837e-04 DD step 20613999 load imb.: force 21.4% Step Time Lambda 20614000 412280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96658e+03 1.22363e+04 2.39708e+01 6.20032e+01 -9.08697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51182e+04 -1.52284e+04 -1.25927e+05 3.16196e+04 -9.43079e+04 Temperature Pressure (bar) Constr. rmsd 3.02457e+02 -5.51707e-02 1.94100e-04 DD step 20614499 load imb.: force 18.0% Step Time Lambda 20614500 412290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01779e+03 1.21656e+04 4.39609e+01 4.07639e+01 -9.14975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44052e+04 -1.52029e+04 -1.25838e+05 3.09917e+04 -9.48459e+04 Temperature Pressure (bar) Constr. rmsd 2.96450e+02 9.28277e+01 1.99236e-04 DD step 20614999 load imb.: force 19.6% Step Time Lambda 20615000 412300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03234e+03 1.23855e+04 3.82730e+01 6.49844e+01 -9.12860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50529e+04 -1.52138e+04 -1.26032e+05 3.14917e+04 -9.45399e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 -2.23381e+01 1.87862e-04 DD step 20615499 load imb.: force 17.7% Step Time Lambda 20615500 412310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23813e+03 1.22858e+04 4.02648e+01 5.95870e+01 -9.09345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48793e+04 -1.52403e+04 -1.25430e+05 3.15442e+04 -9.38862e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 2.50567e+01 2.00279e-04 DD step 20615999 load imb.: force 24.1% Step Time Lambda 20616000 412320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97051e+03 1.24560e+04 3.00894e+01 7.23660e+01 -9.11468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47657e+04 -1.52728e+04 -1.25656e+05 3.19395e+04 -9.37169e+04 Temperature Pressure (bar) Constr. rmsd 3.05517e+02 -5.39641e+01 2.07431e-04 DD step 20616499 load imb.: force 19.3% Step Time Lambda 20616500 412330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12189e+03 1.20920e+04 3.45350e+01 8.28887e+01 -9.09976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48757e+04 -1.51515e+04 -1.25693e+05 3.15829e+04 -9.41106e+04 Temperature Pressure (bar) Constr. rmsd 3.02105e+02 7.94920e+01 1.84640e-04 DD step 20616999 load imb.: force 18.2% Step Time Lambda 20617000 412340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97741e+03 1.22583e+04 2.09976e+01 5.10674e+01 -9.14020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45831e+04 -1.53211e+04 -1.25998e+05 3.13454e+04 -9.46530e+04 Temperature Pressure (bar) Constr. rmsd 2.99834e+02 2.31230e+01 1.94060e-04 DD step 20617499 load imb.: force 19.1% Step Time Lambda 20617500 412350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89121e+03 1.23736e+04 2.61653e+01 4.56330e+01 -9.08188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49653e+04 -1.51903e+04 -1.25638e+05 3.10850e+04 -9.45529e+04 Temperature Pressure (bar) Constr. rmsd 2.97343e+02 -3.49397e+01 1.94205e-04 DD step 20617999 load imb.: force 19.3% Step Time Lambda 20618000 412360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04586e+03 1.20471e+04 2.23174e+01 7.39670e+01 -9.12708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41114e+04 -1.50396e+04 -1.25233e+05 3.12969e+04 -9.39357e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 -1.60335e+02 1.96257e-04 DD step 20618499 load imb.: force 25.2% Step Time Lambda 20618500 412370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91460e+03 1.25774e+04 3.34090e+01 8.30041e+01 -9.07854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54644e+04 -1.54726e+04 -1.26114e+05 3.12875e+04 -9.48265e+04 Temperature Pressure (bar) Constr. rmsd 2.99280e+02 -5.85473e+01 1.95423e-04 DD step 20618999 load imb.: force 21.3% Step Time Lambda 20619000 412380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16404e+03 1.23760e+04 1.74389e+01 6.47043e+01 -9.09443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48661e+04 -1.52948e+04 -1.25483e+05 3.19708e+04 -9.35122e+04 Temperature Pressure (bar) Constr. rmsd 3.05816e+02 5.28154e+00 2.04584e-04 DD step 20619499 load imb.: force 19.0% Step Time Lambda 20619500 412390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09602e+03 1.21605e+04 2.36003e+01 7.09276e+01 -9.08973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54092e+04 -1.52845e+04 -1.26240e+05 3.11995e+04 -9.50404e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 1.13674e+02 1.91467e-04 DD step 20619999 load imb.: force 22.9% Step Time Lambda 20620000 412400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95967e+03 1.21356e+04 3.82370e+01 6.39568e+01 -9.03231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50981e+04 -1.52823e+04 -1.25506e+05 3.14712e+04 -9.40348e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 1.57331e+01 2.05221e-04 DD step 20620499 load imb.: force 23.5% Step Time Lambda 20620500 412410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08322e+03 1.22518e+04 3.81952e+01 7.33231e+01 -9.09365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47925e+04 -1.53558e+04 -1.25638e+05 3.13044e+04 -9.43338e+04 Temperature Pressure (bar) Constr. rmsd 2.99442e+02 6.63901e+01 1.91364e-04 DD step 20620999 load imb.: force 25.1% Step Time Lambda 20621000 412420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10071e+03 1.23273e+04 2.69289e+01 6.47120e+01 -9.10575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53018e+04 -1.52599e+04 -1.26100e+05 3.13521e+04 -9.47475e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 -7.76903e+01 1.92967e-04 DD step 20621499 load imb.: force 19.2% Step Time Lambda 20621500 412430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08857e+03 1.23516e+04 3.20758e+01 6.69450e+01 -9.17453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48372e+04 -1.52966e+04 -1.26340e+05 3.16979e+04 -9.46420e+04 Temperature Pressure (bar) Constr. rmsd 3.03206e+02 -4.36234e+01 1.91424e-04 DD step 20621999 load imb.: force 19.2% Step Time Lambda 20622000 412440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06765e+03 1.20521e+04 2.76528e+01 8.57307e+01 -9.09223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49774e+04 -1.51463e+04 -1.25813e+05 3.06828e+04 -9.51302e+04 Temperature Pressure (bar) Constr. rmsd 2.93496e+02 2.68571e+01 1.86765e-04 DD step 20622499 load imb.: force 23.3% Step Time Lambda 20622500 412450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91950e+03 1.22924e+04 1.53734e+01 4.63540e+01 -9.09807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51566e+04 -1.52048e+04 -1.26068e+05 3.13794e+04 -9.46890e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 -4.72463e+01 1.93688e-04 DD step 20622999 load imb.: force 17.1% Step Time Lambda 20623000 412460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20010e+03 1.23616e+04 1.64995e+01 9.96612e+01 -9.15556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50389e+04 -1.54225e+04 -1.26339e+05 3.13764e+04 -9.49628e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 -5.36881e+01 2.01786e-04 DD step 20623499 load imb.: force 22.1% Step Time Lambda 20623500 412470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35937e+03 1.23491e+04 2.84869e+01 6.96693e+01 -9.17387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45354e+04 -1.53451e+04 -1.25813e+05 3.12799e+04 -9.45327e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 3.87533e+01 1.95487e-04 DD step 20623999 load imb.: force 19.4% Step Time Lambda 20624000 412480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08484e+03 1.23291e+04 1.97213e+01 5.71903e+01 -9.15606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48286e+04 -1.52097e+04 -1.26108e+05 3.16256e+04 -9.44824e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 6.12581e+01 1.98188e-04 DD step 20624499 load imb.: force 17.1% Step Time Lambda 20624500 412490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95089e+03 1.23995e+04 2.39276e+01 5.67789e+01 -9.15160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49777e+04 -1.54495e+04 -1.26512e+05 3.13285e+04 -9.51838e+04 Temperature Pressure (bar) Constr. rmsd 2.99672e+02 1.99470e+01 2.03525e-04 DD step 20624999 load imb.: force 18.0% Step Time Lambda 20625000 412500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18250e+03 1.21927e+04 3.94908e+01 7.39497e+01 -9.14849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41641e+04 -1.51400e+04 -1.25300e+05 3.14787e+04 -9.38217e+04 Temperature Pressure (bar) Constr. rmsd 3.01109e+02 2.12219e+01 1.92260e-04 DD step 20625499 load imb.: force 21.2% Step Time Lambda 20625500 412510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14003e+03 1.24354e+04 2.45863e+01 8.50383e+01 -9.11466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49507e+04 -1.53624e+04 -1.25775e+05 3.11783e+04 -9.45964e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 -8.43491e+01 1.94987e-04 DD step 20625999 load imb.: force 20.9% Step Time Lambda 20626000 412520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09405e+03 1.21070e+04 2.43270e+01 5.51921e+01 -9.15940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42939e+04 -1.51626e+04 -1.25770e+05 3.09891e+04 -9.47808e+04 Temperature Pressure (bar) Constr. rmsd 2.96426e+02 -4.84537e+01 2.03839e-04 DD step 20626499 load imb.: force 16.6% Step Time Lambda 20626500 412530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29252e+03 1.22661e+04 2.60046e+01 6.55647e+01 -9.08313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49295e+04 -1.54268e+04 -1.25537e+05 3.14307e+04 -9.41067e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 -4.18032e+01 1.98494e-04 DD step 20626999 load imb.: force 20.7% Step Time Lambda 20627000 412540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96750e+03 1.21460e+04 3.23829e+01 7.61999e+01 -9.12526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51232e+04 -1.51978e+04 -1.26352e+05 3.20120e+04 -9.43395e+04 Temperature Pressure (bar) Constr. rmsd 3.06210e+02 5.50037e+01 2.07073e-04 DD step 20627499 load imb.: force 18.7% Step Time Lambda 20627500 412550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03094e+03 1.21200e+04 1.70220e+01 6.53641e+01 -9.09533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45188e+04 -1.52854e+04 -1.25524e+05 3.18052e+04 -9.37189e+04 Temperature Pressure (bar) Constr. rmsd 3.04232e+02 -2.48780e+01 2.02680e-04 DD step 20627999 load imb.: force 18.6% Step Time Lambda 20628000 412560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96529e+03 1.22437e+04 5.29927e+01 6.34201e+01 -9.13902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44584e+04 -1.52547e+04 -1.25778e+05 3.10759e+04 -9.47020e+04 Temperature Pressure (bar) Constr. rmsd 2.97256e+02 -8.73372e+01 2.01987e-04 DD step 20628499 load imb.: force 18.2% Step Time Lambda 20628500 412570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01616e+03 1.21671e+04 2.60791e+01 4.88400e+01 -9.10932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46474e+04 -1.52851e+04 -1.25768e+05 3.11792e+04 -9.45884e+04 Temperature Pressure (bar) Constr. rmsd 2.98244e+02 2.13639e+00 1.93136e-04 DD step 20628999 load imb.: force 19.8% Step Time Lambda 20629000 412580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93391e+03 1.21086e+04 1.82826e+01 6.39712e+01 -9.15187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43787e+04 -1.50454e+04 -1.25818e+05 3.10015e+04 -9.48165e+04 Temperature Pressure (bar) Constr. rmsd 2.96545e+02 -4.49179e+01 1.91801e-04 DD step 20629499 load imb.: force 20.8% Step Time Lambda 20629500 412590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03886e+03 1.21560e+04 2.13632e+01 7.99627e+01 -9.15048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45916e+04 -1.52492e+04 -1.26049e+05 3.13902e+04 -9.46592e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 5.48954e+01 2.02542e-04 DD step 20629999 load imb.: force 20.5% Step Time Lambda 20630000 412600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06168e+03 1.21231e+04 3.33303e+01 6.51651e+01 -9.09498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46042e+04 -1.52145e+04 -1.25485e+05 3.17535e+04 -9.37316e+04 Temperature Pressure (bar) Constr. rmsd 3.03738e+02 -6.77466e+01 2.01896e-04 DD step 20630499 load imb.: force 18.1% Step Time Lambda 20630500 412610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91726e+03 1.24863e+04 1.96616e+01 5.05419e+01 -9.09736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46746e+04 -1.53297e+04 -1.25504e+05 3.13651e+04 -9.41391e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 -8.73008e+01 1.98980e-04 DD step 20630999 load imb.: force 19.6% Step Time Lambda 20631000 412620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25660e+03 1.21995e+04 3.80815e+01 6.85695e+01 -9.11329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44468e+04 -1.52612e+04 -1.25278e+05 3.08798e+04 -9.43983e+04 Temperature Pressure (bar) Constr. rmsd 2.95381e+02 2.95599e+01 1.84014e-04 DD step 20631499 load imb.: force 21.7% Step Time Lambda 20631500 412630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90386e+03 1.24408e+04 3.15770e+01 5.10168e+01 -9.11868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49563e+04 -1.51963e+04 -1.25912e+05 3.14833e+04 -9.44288e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 4.18333e+01 1.99656e-04 DD step 20631999 load imb.: force 19.8% Step Time Lambda 20632000 412640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01387e+03 1.23636e+04 3.21167e+01 6.51050e+01 -9.09426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50959e+04 -1.52525e+04 -1.25816e+05 3.15443e+04 -9.42720e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 8.76818e+01 1.88332e-04 DD step 20632499 load imb.: force 20.2% Step Time Lambda 20632500 412650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05305e+03 1.20998e+04 7.15631e+00 4.99156e+01 -9.07970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43800e+04 -1.51106e+04 -1.25078e+05 3.13563e+04 -9.37213e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 -1.31479e+01 2.00977e-04 DD step 20632999 load imb.: force 18.1% Step Time Lambda 20633000 412660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07170e+03 1.22189e+04 3.26631e+01 4.51411e+01 -9.06274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50020e+04 -1.52662e+04 -1.25527e+05 3.17632e+04 -9.37640e+04 Temperature Pressure (bar) Constr. rmsd 3.03830e+02 -2.73881e+01 2.02475e-04 DD step 20633499 load imb.: force 20.0% Step Time Lambda 20633500 412670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92674e+03 1.24442e+04 2.87296e+01 6.27975e+01 -9.09703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47658e+04 -1.52352e+04 -1.25509e+05 3.14941e+04 -9.40148e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 -3.25954e+01 2.00140e-04 DD step 20633999 load imb.: force 20.6% Step Time Lambda 20634000 412680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92314e+03 1.23416e+04 2.72254e+01 6.40542e+01 -9.08721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48673e+04 -1.51974e+04 -1.25581e+05 3.12108e+04 -9.43700e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 -1.24490e+02 1.88517e-04 DD step 20634499 load imb.: force 19.8% Step Time Lambda 20634500 412690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28407e+03 1.22831e+04 2.08127e+01 5.99541e+01 -9.14185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48839e+04 -1.54623e+04 -1.26117e+05 3.12530e+04 -9.48637e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 -3.72731e+01 1.85217e-04 DD step 20634999 load imb.: force 20.7% Step Time Lambda 20635000 412700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09298e+03 1.23323e+04 3.60978e+01 4.22044e+01 -9.14514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49182e+04 -1.53569e+04 -1.26223e+05 3.18321e+04 -9.43907e+04 Temperature Pressure (bar) Constr. rmsd 3.04490e+02 4.57742e+00 2.10959e-04 DD step 20635499 load imb.: force 19.9% Step Time Lambda 20635500 412710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28366e+03 1.23161e+04 3.48189e+01 5.69275e+01 -9.09070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53039e+04 -1.53878e+04 -1.25907e+05 3.13077e+04 -9.45994e+04 Temperature Pressure (bar) Constr. rmsd 2.99474e+02 2.46540e+01 2.00117e-04 DD step 20635999 load imb.: force 20.9% Step Time Lambda 20636000 412720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16330e+03 1.22193e+04 2.62572e+01 5.10251e+01 -9.13625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42348e+04 -1.52755e+04 -1.25413e+05 3.13144e+04 -9.40987e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 5.14942e+01 1.85610e-04 DD step 20636499 load imb.: force 22.1% Step Time Lambda 20636500 412730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18833e+03 1.22526e+04 3.69192e+01 7.58261e+01 -9.11120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45580e+04 -1.51458e+04 -1.25262e+05 3.14411e+04 -9.38211e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 3.89296e+01 2.02474e-04 DD step 20636999 load imb.: force 19.5% Step Time Lambda 20637000 412740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96194e+03 1.23715e+04 2.57288e+01 5.27630e+01 -9.13185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51253e+04 -1.53163e+04 -1.26348e+05 3.08403e+04 -9.55079e+04 Temperature Pressure (bar) Constr. rmsd 2.95002e+02 1.18556e+02 1.88769e-04 DD step 20637499 load imb.: force 18.3% Step Time Lambda 20637500 412750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95023e+03 1.22174e+04 3.13242e+01 9.49226e+01 -9.08510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45041e+04 -1.51806e+04 -1.25242e+05 3.11010e+04 -9.41410e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 1.63174e+01 1.91699e-04 DD step 20637999 load imb.: force 19.0% Step Time Lambda 20638000 412760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96224e+03 1.22842e+04 2.57591e+01 7.87647e+01 -9.14358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48192e+04 -1.52129e+04 -1.26117e+05 3.14014e+04 -9.47155e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 -6.86289e-01 1.92016e-04 DD step 20638499 load imb.: force 23.1% Step Time Lambda 20638500 412770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94458e+03 1.23558e+04 3.45160e+01 5.95601e+01 -9.11708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43742e+04 -1.51678e+04 -1.25318e+05 3.13835e+04 -9.39348e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 -3.39814e+01 1.93277e-04 DD step 20638999 load imb.: force 20.5% Step Time Lambda 20639000 412780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18769e+03 1.23593e+04 3.90438e+01 6.99342e+01 -9.19642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45281e+04 -1.53956e+04 -1.26232e+05 3.16224e+04 -9.46095e+04 Temperature Pressure (bar) Constr. rmsd 3.02484e+02 -4.59084e+01 1.82086e-04 DD step 20639499 load imb.: force 17.7% Step Time Lambda 20639500 412790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04967e+03 1.23447e+04 3.29233e+01 7.62843e+01 -9.06235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52740e+04 -1.52918e+04 -1.25686e+05 3.15933e+04 -9.40925e+04 Temperature Pressure (bar) Constr. rmsd 3.02205e+02 -3.07348e+01 1.97143e-04 DD step 20639999 load imb.: force 18.3% Step Time Lambda 20640000 412800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09266e+03 1.23705e+04 2.18413e+01 9.57868e+01 -9.12759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49336e+04 -1.54612e+04 -1.26090e+05 3.14910e+04 -9.45989e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 5.08279e+01 1.96896e-04 DD step 20640499 load imb.: force 20.5% Step Time Lambda 20640500 412810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09106e+03 1.22129e+04 2.30897e+01 6.87359e+01 -9.06147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48972e+04 -1.53753e+04 -1.25491e+05 3.14699e+04 -9.40216e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 5.43571e+01 1.89119e-04 DD step 20640999 load imb.: force 18.6% Step Time Lambda 20641000 412820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15999e+03 1.24370e+04 3.37774e+01 5.84794e+01 -9.08763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51946e+04 -1.53999e+04 -1.25782e+05 3.16002e+04 -9.41814e+04 Temperature Pressure (bar) Constr. rmsd 3.02271e+02 -1.30137e+01 2.05575e-04 DD step 20641499 load imb.: force 19.4% Step Time Lambda 20641500 412830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97442e+03 1.21934e+04 2.80347e+01 5.78315e+01 -9.02953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48420e+04 -1.52991e+04 -1.25183e+05 3.18281e+04 -9.33546e+04 Temperature Pressure (bar) Constr. rmsd 3.04451e+02 1.39983e+00 1.94028e-04 DD step 20641999 load imb.: force 18.9% Step Time Lambda 20642000 412840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97719e+03 1.23102e+04 3.37855e+01 8.80990e+01 -9.07818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50412e+04 -1.53413e+04 -1.25755e+05 3.07174e+04 -9.50377e+04 Temperature Pressure (bar) Constr. rmsd 2.93827e+02 -1.04237e+02 1.88971e-04 DD step 20642499 load imb.: force 18.1% Step Time Lambda 20642500 412850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82712e+03 1.22374e+04 2.61972e+01 7.99426e+01 -9.09893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54115e+04 -1.52653e+04 -1.26495e+05 3.09897e+04 -9.55057e+04 Temperature Pressure (bar) Constr. rmsd 2.96432e+02 -5.20743e+00 2.05058e-04 DD step 20642999 load imb.: force 22.9% Step Time Lambda 20643000 412860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27111e+03 1.23610e+04 2.58282e+01 6.46221e+01 -9.09730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54622e+04 -1.53677e+04 -1.26080e+05 3.17607e+04 -9.43196e+04 Temperature Pressure (bar) Constr. rmsd 3.03807e+02 5.23237e+00 2.03367e-04 DD step 20643499 load imb.: force 18.7% Step Time Lambda 20643500 412870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12288e+03 1.24479e+04 2.92836e+01 6.60362e+01 -9.08811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.53643e+04 -1.25414e+05 3.11432e+04 -9.42709e+04 Temperature Pressure (bar) Constr. rmsd 2.97900e+02 9.46670e+01 1.93897e-04 DD step 20643999 load imb.: force 18.9% Step Time Lambda 20644000 412880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05325e+03 1.21647e+04 2.59807e+01 6.26158e+01 -9.08566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48822e+04 -1.52715e+04 -1.25704e+05 3.14306e+04 -9.42732e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 -5.00982e+00 1.91681e-04 DD step 20644499 load imb.: force 19.1% Step Time Lambda 20644500 412890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97630e+03 1.20089e+04 2.57167e+01 7.46396e+01 -9.07841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48452e+04 -1.50983e+04 -1.25642e+05 3.15028e+04 -9.41393e+04 Temperature Pressure (bar) Constr. rmsd 3.01339e+02 2.67921e+01 1.90189e-04 DD step 20644999 load imb.: force 20.8% Step Time Lambda 20645000 412900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08582e+03 1.23718e+04 3.11136e+01 7.40764e+01 -9.07950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53405e+04 -1.53602e+04 -1.25933e+05 3.17781e+04 -9.41548e+04 Temperature Pressure (bar) Constr. rmsd 3.03973e+02 5.15862e+01 1.87105e-04 DD step 20645499 load imb.: force 18.9% Step Time Lambda 20645500 412910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93975e+03 1.20956e+04 2.34075e+01 5.06611e+01 -9.06327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50573e+04 -1.51672e+04 -1.25748e+05 3.15513e+04 -9.41964e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 5.83011e+01 1.97443e-04 DD step 20645999 load imb.: force 17.3% Step Time Lambda 20646000 412920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13753e+03 1.21803e+04 3.58489e+01 4.48408e+01 -9.10343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53226e+04 -1.52921e+04 -1.26250e+05 3.15291e+04 -9.47214e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 6.73327e+01 1.93603e-04 DD step 20646499 load imb.: force 19.1% Step Time Lambda 20646500 412930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21947e+03 1.22910e+04 2.28438e+01 4.83149e+01 -9.10962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49147e+04 -1.53995e+04 -1.25829e+05 3.16372e+04 -9.41916e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 -4.53929e+01 2.02168e-04 DD step 20646999 load imb.: force 19.4% Step Time Lambda 20647000 412940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01453e+03 1.23968e+04 3.48671e+01 6.81562e+01 -9.08819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49951e+04 -1.53314e+04 -1.25694e+05 3.11582e+04 -9.45359e+04 Temperature Pressure (bar) Constr. rmsd 2.98043e+02 4.74599e+01 1.98782e-04 DD step 20647499 load imb.: force 18.2% Step Time Lambda 20647500 412950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16056e+03 1.23355e+04 3.25177e+01 6.37570e+01 -9.09846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51714e+04 -1.53713e+04 -1.25935e+05 3.14019e+04 -9.45330e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 -1.90110e+01 1.90776e-04 DD step 20647999 load imb.: force 19.3% Step Time Lambda 20648000 412960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02378e+03 1.24814e+04 2.33489e+01 6.09434e+01 -9.07820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53013e+04 -1.53617e+04 -1.25855e+05 3.11048e+04 -9.47507e+04 Temperature Pressure (bar) Constr. rmsd 2.97532e+02 -4.95602e+01 1.96605e-04 DD step 20648499 load imb.: force 24.0% Step Time Lambda 20648500 412970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03546e+03 1.23150e+04 3.41150e+01 7.08553e+01 -9.04859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50483e+04 -1.52378e+04 -1.25317e+05 3.17202e+04 -9.35964e+04 Temperature Pressure (bar) Constr. rmsd 3.03419e+02 4.27064e+01 1.96697e-04 DD step 20648999 load imb.: force 22.8% Step Time Lambda 20649000 412980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08065e+03 1.23281e+04 3.11548e+01 5.07515e+01 -9.10287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46752e+04 -1.50979e+04 -1.25311e+05 3.15374e+04 -9.37738e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 -1.32694e+02 1.88856e-04 DD step 20649499 load imb.: force 20.6% Step Time Lambda 20649500 412990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88628e+03 1.20182e+04 4.39711e+01 6.54894e+01 -9.13793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45389e+04 -1.50772e+04 -1.25981e+05 3.18705e+04 -9.41109e+04 Temperature Pressure (bar) Constr. rmsd 3.04857e+02 8.37647e+01 2.04525e-04 DD step 20649999 load imb.: force 19.1% Step Time Lambda 20650000 413000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05153e+03 1.22457e+04 3.79454e+01 6.37894e+01 -9.09926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52489e+04 -1.52835e+04 -1.26126e+05 3.15597e+04 -9.45663e+04 Temperature Pressure (bar) Constr. rmsd 3.01884e+02 3.04404e+01 1.92832e-04 DD step 20650499 load imb.: force 18.2% Step Time Lambda 20650500 413010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95794e+03 1.22565e+04 2.60540e+01 8.18929e+01 -9.10504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49280e+04 -1.51663e+04 -1.25822e+05 3.13792e+04 -9.44430e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 -2.54793e+01 1.85318e-04 DD step 20650999 load imb.: force 19.0% Step Time Lambda 20651000 413020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11525e+03 1.23038e+04 2.75514e+01 6.49722e+01 -9.13534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44376e+04 -1.52160e+04 -1.25495e+05 3.19258e+04 -9.35696e+04 Temperature Pressure (bar) Constr. rmsd 3.05386e+02 -1.02279e+01 2.06293e-04 DD step 20651499 load imb.: force 20.5% Step Time Lambda 20651500 413030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22505e+03 1.20926e+04 3.12352e+01 7.33296e+01 -9.10347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48403e+04 -1.52465e+04 -1.25699e+05 3.17735e+04 -9.39257e+04 Temperature Pressure (bar) Constr. rmsd 3.03929e+02 2.00724e+01 2.02595e-04 DD step 20651999 load imb.: force 16.3% Step Time Lambda 20652000 413040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10990e+03 1.20351e+04 5.11979e+01 6.27396e+01 -9.10616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47009e+04 -1.53331e+04 -1.25837e+05 3.12977e+04 -9.45389e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 -2.58875e+01 1.94404e-04 DD step 20652499 load imb.: force 18.8% Step Time Lambda 20652500 413050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81921e+03 1.22162e+04 3.38808e+01 5.72556e+01 -9.09166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48371e+04 -1.51827e+04 -1.25810e+05 3.15862e+04 -9.42236e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 -7.24609e+01 2.09173e-04 DD step 20652999 load imb.: force 19.9% Step Time Lambda 20653000 413060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14275e+03 1.23238e+04 3.27693e+01 6.72889e+01 -9.11369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46976e+04 -1.52538e+04 -1.25522e+05 3.11468e+04 -9.43749e+04 Temperature Pressure (bar) Constr. rmsd 2.97934e+02 2.67908e+01 2.09890e-04 DD step 20653499 load imb.: force 19.6% Step Time Lambda 20653500 413070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14653e+03 1.22471e+04 1.52618e+01 4.61060e+01 -9.14304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40484e+04 -1.52553e+04 -1.25279e+05 3.14107e+04 -9.38684e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 -4.67781e+01 1.86502e-04 DD step 20653999 load imb.: force 15.6% Step Time Lambda 20654000 413080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08809e+03 1.23948e+04 4.99419e+01 7.27582e+01 -9.10353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50350e+04 -1.52973e+04 -1.25762e+05 3.12654e+04 -9.44965e+04 Temperature Pressure (bar) Constr. rmsd 2.99069e+02 -3.53821e+01 1.95366e-04 DD step 20654499 load imb.: force 17.5% Step Time Lambda 20654500 413090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93068e+03 1.23941e+04 3.57216e+01 6.25177e+01 -9.15875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45477e+04 -1.53316e+04 -1.26044e+05 3.13252e+04 -9.47184e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 7.33291e+01 1.90736e-04 DD step 20654999 load imb.: force 21.6% Step Time Lambda 20655000 413100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98770e+03 1.20416e+04 3.32747e+01 6.62061e+01 -9.10678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48441e+04 -1.52320e+04 -1.26015e+05 3.10261e+04 -9.49890e+04 Temperature Pressure (bar) Constr. rmsd 2.96780e+02 4.25178e+00 1.92624e-04 DD step 20655499 load imb.: force 19.0% Step Time Lambda 20655500 413110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18083e+03 1.22541e+04 2.17216e+01 5.12251e+01 -9.14308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43939e+04 -1.52507e+04 -1.25568e+05 3.11498e+04 -9.44178e+04 Temperature Pressure (bar) Constr. rmsd 2.97963e+02 -5.81129e+01 1.83156e-04 DD step 20655999 load imb.: force 19.7% Step Time Lambda 20656000 413120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08388e+03 1.23685e+04 3.88937e+01 5.47715e+01 -9.09171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48029e+04 -1.53595e+04 -1.25534e+05 3.12825e+04 -9.42510e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 -5.48877e+01 1.95706e-04 DD step 20656499 load imb.: force 20.2% Step Time Lambda 20656500 413130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30464e+03 1.23870e+04 3.70963e+01 5.58633e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52414e+04 -1.53611e+04 -1.26071e+05 3.14980e+04 -9.45735e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 4.90384e+01 1.94632e-04 DD step 20656999 load imb.: force 17.8% Step Time Lambda 20657000 413140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91937e+03 1.20768e+04 1.50458e+01 8.16657e+01 -9.10947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46209e+04 -1.51182e+04 -1.25741e+05 3.09956e+04 -9.47453e+04 Temperature Pressure (bar) Constr. rmsd 2.96488e+02 -6.61355e+00 1.91626e-04 DD step 20657499 load imb.: force 19.1% Step Time Lambda 20657500 413150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00605e+03 1.21879e+04 2.32897e+01 4.97495e+01 -9.09442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51054e+04 -1.52135e+04 -1.25996e+05 3.16782e+04 -9.43179e+04 Temperature Pressure (bar) Constr. rmsd 3.03017e+02 9.84598e+00 1.94325e-04 DD step 20657999 load imb.: force 21.0% Step Time Lambda 20658000 413160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12675e+03 1.22108e+04 1.88463e+01 9.28316e+01 -9.12687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48020e+04 -1.53917e+04 -1.26013e+05 3.07915e+04 -9.52216e+04 Temperature Pressure (bar) Constr. rmsd 2.94536e+02 4.42292e+01 1.79212e-04 DD step 20658499 load imb.: force 21.2% Step Time Lambda 20658500 413170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12937e+03 1.22139e+04 4.07084e+01 6.61545e+01 -9.07688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50386e+04 -1.52896e+04 -1.25647e+05 3.13786e+04 -9.42684e+04 Temperature Pressure (bar) Constr. rmsd 3.00151e+02 5.82316e+00 2.00175e-04 DD step 20658999 load imb.: force 18.8% Step Time Lambda 20659000 413180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12665e+03 1.23560e+04 3.48278e+01 4.83486e+01 -9.11923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48693e+04 -1.52306e+04 -1.25726e+05 3.11630e+04 -9.45634e+04 Temperature Pressure (bar) Constr. rmsd 2.98089e+02 -2.58297e+01 1.86995e-04 DD step 20659499 load imb.: force 17.8% Step Time Lambda 20659500 413190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95479e+03 1.25007e+04 3.54089e+01 5.53525e+01 -9.11919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48560e+04 -1.53006e+04 -1.25802e+05 3.16297e+04 -9.41726e+04 Temperature Pressure (bar) Constr. rmsd 3.02554e+02 -4.65919e+01 1.93628e-04 DD step 20659999 load imb.: force 19.6% Step Time Lambda 20660000 413200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11692e+03 1.22869e+04 3.39747e+01 5.56418e+01 -9.09424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46293e+04 -1.53871e+04 -1.25465e+05 3.13768e+04 -9.40886e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 3.37755e+01 1.96287e-04 DD step 20660499 load imb.: force 18.3% Step Time Lambda 20660500 413210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21977e+03 1.24396e+04 2.64396e+01 7.95550e+01 -9.11302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46626e+04 -1.53479e+04 -1.25375e+05 3.12681e+04 -9.41073e+04 Temperature Pressure (bar) Constr. rmsd 2.99094e+02 -9.74083e+01 1.99472e-04 DD step 20660999 load imb.: force 18.0% Step Time Lambda 20661000 413220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01991e+03 1.23614e+04 3.39299e+01 5.58655e+01 -9.12743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49833e+04 -1.52361e+04 -1.26023e+05 3.16168e+04 -9.44058e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 -1.26116e+01 1.99270e-04 DD step 20661499 load imb.: force 21.7% Step Time Lambda 20661500 413230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12955e+03 1.22975e+04 3.31454e+01 6.99858e+01 -9.08418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45807e+04 -1.53009e+04 -1.25193e+05 3.14630e+04 -9.37302e+04 Temperature Pressure (bar) Constr. rmsd 3.00959e+02 -2.14368e+01 1.90962e-04 DD step 20661999 load imb.: force 18.2% Step Time Lambda 20662000 413240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22783e+03 1.20134e+04 3.34036e+01 7.89020e+01 -9.13100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42565e+04 -1.51971e+04 -1.25410e+05 3.13305e+04 -9.40797e+04 Temperature Pressure (bar) Constr. rmsd 2.99691e+02 3.58992e+01 1.85488e-04 DD step 20662499 load imb.: force 19.3% Step Time Lambda 20662500 413250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07319e+03 1.24520e+04 2.15373e+01 5.99866e+01 -9.10868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50448e+04 -1.53066e+04 -1.25831e+05 3.12030e+04 -9.46284e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 -1.30492e+01 1.89055e-04 DD step 20662999 load imb.: force 19.9% Step Time Lambda 20663000 413260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23338e+03 1.21232e+04 4.23642e+01 4.61914e+01 -9.11600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49493e+04 -1.52287e+04 -1.25893e+05 3.16803e+04 -9.42126e+04 Temperature Pressure (bar) Constr. rmsd 3.03038e+02 1.54647e+01 2.06078e-04 DD step 20663499 load imb.: force 18.3% Step Time Lambda 20663500 413270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04260e+03 1.21522e+04 2.31132e+01 6.79846e+01 -9.11590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49673e+04 -1.51716e+04 -1.26012e+05 3.14186e+04 -9.45934e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 9.94638e+01 1.99913e-04 DD step 20663999 load imb.: force 20.3% Step Time Lambda 20664000 413280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21197e+03 1.20453e+04 2.20060e+01 5.72431e+01 -9.13634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45404e+04 -1.51110e+04 -1.25678e+05 3.11617e+04 -9.45167e+04 Temperature Pressure (bar) Constr. rmsd 2.98077e+02 -1.12008e+01 1.90386e-04 DD step 20664499 load imb.: force 18.3% Step Time Lambda 20664500 413290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95099e+03 1.22754e+04 2.71151e+01 4.18963e+01 -9.11341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48029e+04 -1.52198e+04 -1.25861e+05 3.09544e+04 -9.49070e+04 Temperature Pressure (bar) Constr. rmsd 2.96094e+02 1.13271e+01 1.91076e-04 DD step 20664999 load imb.: force 18.8% Step Time Lambda 20665000 413300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25474e+03 1.22430e+04 3.41429e+01 4.71415e+01 -9.10339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51687e+04 -1.53729e+04 -1.25997e+05 3.11618e+04 -9.48348e+04 Temperature Pressure (bar) Constr. rmsd 2.98078e+02 5.98556e+01 1.88499e-04 DD step 20665499 load imb.: force 19.2% Step Time Lambda 20665500 413310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09422e+03 1.23732e+04 2.19928e+01 5.33753e+01 -9.11116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49172e+04 -1.54376e+04 -1.25924e+05 3.14465e+04 -9.44770e+04 Temperature Pressure (bar) Constr. rmsd 3.00801e+02 -7.57467e+01 1.96319e-04 DD step 20665999 load imb.: force 19.0% Step Time Lambda 20666000 413320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98126e+03 1.22770e+04 2.48429e+01 6.02813e+01 -9.10561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54354e+04 -1.53150e+04 -1.26463e+05 3.11990e+04 -9.52641e+04 Temperature Pressure (bar) Constr. rmsd 2.98434e+02 6.60162e+01 1.89541e-04 DD step 20666499 load imb.: force 18.6% Step Time Lambda 20666500 413330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95605e+03 1.24414e+04 2.68047e+01 6.65322e+01 -9.09819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52123e+04 -1.52574e+04 -1.25961e+05 3.09879e+04 -9.49730e+04 Temperature Pressure (bar) Constr. rmsd 2.96414e+02 -1.81080e+01 1.88283e-04 DD step 20666999 load imb.: force 21.5% Step Time Lambda 20667000 413340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98164e+03 1.23378e+04 2.73299e+01 7.03832e+01 -9.11666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48691e+04 -1.52154e+04 -1.25834e+05 3.10679e+04 -9.47661e+04 Temperature Pressure (bar) Constr. rmsd 2.97179e+02 -1.81427e+01 1.90777e-04 DD step 20667499 load imb.: force 17.5% Step Time Lambda 20667500 413350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97922e+03 1.23459e+04 2.50558e+01 4.64803e+01 -9.09074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50123e+04 -1.52524e+04 -1.25775e+05 3.08911e+04 -9.48844e+04 Temperature Pressure (bar) Constr. rmsd 2.95488e+02 -7.80718e+01 1.89051e-04 DD step 20667999 load imb.: force 20.2% Step Time Lambda 20668000 413360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01212e+03 1.23124e+04 2.40043e+01 4.24440e+01 -9.10671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51661e+04 -1.52746e+04 -1.26117e+05 3.18198e+04 -9.42969e+04 Temperature Pressure (bar) Constr. rmsd 3.04372e+02 3.54333e+01 2.04575e-04 DD step 20668499 load imb.: force 20.7% Step Time Lambda 20668500 413370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14208e+03 1.24047e+04 3.66603e+01 5.80695e+01 -9.10799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48049e+04 -1.53492e+04 -1.25592e+05 3.11724e+04 -9.44201e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 -3.05979e+01 1.91865e-04 DD step 20668999 load imb.: force 19.7% Step Time Lambda 20669000 413380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17036e+03 1.22879e+04 2.10560e+01 5.07700e+01 -9.16059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50323e+04 -1.53011e+04 -1.26409e+05 3.15654e+04 -9.48439e+04 Temperature Pressure (bar) Constr. rmsd 3.01939e+02 -7.01669e+01 2.00240e-04 DD step 20669499 load imb.: force 19.6% Step Time Lambda 20669500 413390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04591e+03 1.20592e+04 3.19019e+01 5.02756e+01 -9.12347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41601e+04 -1.50415e+04 -1.25249e+05 3.17274e+04 -9.35217e+04 Temperature Pressure (bar) Constr. rmsd 3.03488e+02 3.73753e+01 2.01863e-04 DD step 20669999 load imb.: force 21.4% Step Time Lambda 20670000 413400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19241e+03 1.21800e+04 2.72745e+01 6.19048e+01 -9.16509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44008e+04 -1.53189e+04 -1.25909e+05 3.08937e+04 -9.50153e+04 Temperature Pressure (bar) Constr. rmsd 2.95513e+02 6.45452e+01 1.93840e-04 DD step 20670499 load imb.: force 16.8% Step Time Lambda 20670500 413410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01819e+03 1.24741e+04 1.41327e+01 3.77735e+01 -9.12333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51504e+04 -1.52650e+04 -1.26105e+05 3.18162e+04 -9.42884e+04 Temperature Pressure (bar) Constr. rmsd 3.04337e+02 8.99368e+01 2.05626e-04 DD step 20670999 load imb.: force 19.4% Step Time Lambda 20671000 413420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09775e+03 1.22087e+04 2.86878e+01 5.47974e+01 -9.09390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47847e+04 -1.52968e+04 -1.25631e+05 3.12148e+04 -9.44159e+04 Temperature Pressure (bar) Constr. rmsd 2.98584e+02 3.66161e+01 1.98529e-04 DD step 20671499 load imb.: force 17.4% Step Time Lambda 20671500 413430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03393e+03 1.20624e+04 4.51861e+01 4.06278e+01 -9.11964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45705e+04 -1.50779e+04 -1.25663e+05 3.12812e+04 -9.43814e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 2.21436e+01 1.87475e-04 DD step 20671999 load imb.: force 17.3% Step Time Lambda 20672000 413440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17257e+03 1.21513e+04 2.34280e+01 5.99253e+01 -9.14393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45383e+04 -1.53088e+04 -1.25879e+05 3.13543e+04 -9.45249e+04 Temperature Pressure (bar) Constr. rmsd 2.99919e+02 1.86250e+01 1.97081e-04 DD step 20672499 load imb.: force 20.9% Step Time Lambda 20672500 413450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15997e+03 1.20566e+04 2.11551e+01 6.20703e+01 -9.17665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41812e+04 -1.51135e+04 -1.25761e+05 3.19379e+04 -9.38234e+04 Temperature Pressure (bar) Constr. rmsd 3.05501e+02 -1.40463e+01 2.05651e-04 DD step 20672999 load imb.: force 16.7% Step Time Lambda 20673000 413460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89168e+03 1.21034e+04 1.80683e+01 7.21089e+01 -9.12047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48356e+04 -1.52100e+04 -1.26165e+05 3.13885e+04 -9.47765e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 1.28322e+01 2.00817e-04 DD step 20673499 load imb.: force 21.6% Step Time Lambda 20673500 413470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91453e+03 1.21222e+04 3.35773e+01 5.31648e+01 -9.05123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43481e+04 -1.50780e+04 -1.24815e+05 3.13480e+04 -9.34669e+04 Temperature Pressure (bar) Constr. rmsd 2.99859e+02 8.22173e+01 1.95050e-04 DD step 20673999 load imb.: force 18.6% Step Time Lambda 20674000 413480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07887e+03 1.23932e+04 2.76668e+01 5.11289e+01 -9.11348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46006e+04 -1.53143e+04 -1.25499e+05 3.09499e+04 -9.45490e+04 Temperature Pressure (bar) Constr. rmsd 2.96051e+02 7.56161e+00 1.99337e-04 DD step 20674499 load imb.: force 18.7% Step Time Lambda 20674500 413490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15627e+03 1.22949e+04 3.08853e+01 5.50408e+01 -9.16405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48031e+04 -1.52845e+04 -1.26191e+05 3.14533e+04 -9.47377e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 -5.89402e+01 2.01052e-04 DD step 20674999 load imb.: force 19.6% Step Time Lambda 20675000 413500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16314e+03 1.21931e+04 3.50801e+01 6.83391e+01 -9.14979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45793e+04 -1.52180e+04 -1.25835e+05 3.11906e+04 -9.46448e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 -7.85835e+01 1.93019e-04 DD step 20675499 load imb.: force 19.5% Step Time Lambda 20675500 413510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94507e+03 1.23179e+04 2.23222e+01 4.18384e+01 -9.10551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45977e+04 -1.52800e+04 -1.25606e+05 3.14525e+04 -9.41532e+04 Temperature Pressure (bar) Constr. rmsd 3.00859e+02 1.81334e+01 1.92569e-04 DD step 20675999 load imb.: force 17.3% Step Time Lambda 20676000 413520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28542e+03 1.21235e+04 2.31238e+01 7.13120e+01 -9.13146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39377e+04 -1.52602e+04 -1.25009e+05 3.16362e+04 -9.33730e+04 Temperature Pressure (bar) Constr. rmsd 3.02616e+02 2.45364e+00 2.05128e-04 DD step 20676499 load imb.: force 18.3% Step Time Lambda 20676500 413530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11631e+03 1.23640e+04 2.59572e+01 6.07078e+01 -9.09196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55434e+04 -1.53304e+04 -1.26226e+05 3.15640e+04 -9.46624e+04 Temperature Pressure (bar) Constr. rmsd 3.01925e+02 1.03350e+01 1.98458e-04 DD step 20676999 load imb.: force 18.4% Step Time Lambda 20677000 413540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05963e+03 1.20550e+04 2.84126e+01 6.27637e+01 -9.14329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42344e+04 -1.51708e+04 -1.25632e+05 3.15579e+04 -9.40744e+04 Temperature Pressure (bar) Constr. rmsd 3.01867e+02 -1.03519e+02 2.03241e-04 DD step 20677499 load imb.: force 20.1% Step Time Lambda 20677500 413550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17954e+03 1.19869e+04 2.29029e+01 6.77950e+01 -9.14554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41303e+04 -1.51147e+04 -1.25443e+05 3.18603e+04 -9.35830e+04 Temperature Pressure (bar) Constr. rmsd 3.04759e+02 -1.66754e+00 1.93570e-04 DD step 20677999 load imb.: force 18.0% Step Time Lambda 20678000 413560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18435e+03 1.21998e+04 4.18910e+01 4.50269e+01 -9.13941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45388e+04 -1.52312e+04 -1.25693e+05 3.17544e+04 -9.39386e+04 Temperature Pressure (bar) Constr. rmsd 3.03746e+02 -5.94852e+01 1.94463e-04 DD step 20678499 load imb.: force 21.8% Step Time Lambda 20678500 413570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05361e+03 1.22787e+04 3.89171e+01 4.74842e+01 -9.14830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49721e+04 -1.51853e+04 -1.26222e+05 3.14196e+04 -9.48022e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 4.00398e+01 1.87296e-04 DD step 20678999 load imb.: force 20.2% Step Time Lambda 20679000 413580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98000e+03 1.24887e+04 1.26684e+01 6.31388e+01 -9.10559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51483e+04 -1.53593e+04 -1.26019e+05 3.18841e+04 -9.41349e+04 Temperature Pressure (bar) Constr. rmsd 3.04987e+02 1.44052e+01 1.97898e-04 DD step 20679499 load imb.: force 18.8% Step Time Lambda 20679500 413590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11943e+03 1.23555e+04 2.69672e+01 6.77194e+01 -9.07392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47462e+04 -1.52278e+04 -1.25144e+05 3.12499e+04 -9.38936e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 3.89442e+00 1.94072e-04 DD step 20679999 load imb.: force 17.8% Step Time Lambda 20680000 413600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00983e+03 1.23016e+04 4.74299e+01 4.49157e+01 -9.08877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51862e+04 -1.52834e+04 -1.25953e+05 3.14979e+04 -9.44555e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 -1.01802e+01 1.94766e-04 DD step 20680499 load imb.: force 20.9% Step Time Lambda 20680500 413610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01959e+03 1.22395e+04 3.63588e+01 6.49989e+01 -9.11334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46630e+04 -1.51774e+04 -1.25613e+05 3.10517e+04 -9.45616e+04 Temperature Pressure (bar) Constr. rmsd 2.97025e+02 -6.87045e+01 2.02796e-04 DD step 20680999 load imb.: force 17.9% Step Time Lambda 20681000 413620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12856e+03 1.22961e+04 2.86272e+01 4.56070e+01 -9.09166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54413e+04 -1.54025e+04 -1.26262e+05 3.15037e+04 -9.47578e+04 Temperature Pressure (bar) Constr. rmsd 3.01348e+02 -1.08960e+01 2.10242e-04 DD step 20681499 load imb.: force 20.1% Step Time Lambda 20681500 413630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96596e+03 1.21385e+04 5.38554e+01 5.92199e+01 -9.12557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42024e+04 -1.51690e+04 -1.25410e+05 3.14002e+04 -9.40093e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 6.76519e+01 1.92451e-04 DD step 20681999 load imb.: force 24.6% Step Time Lambda 20682000 413640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09935e+03 1.23112e+04 2.85777e+01 5.92947e+01 -9.11374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49607e+04 -1.53525e+04 -1.25952e+05 3.13911e+04 -9.45611e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 -2.31603e+01 2.05364e-04 DD step 20682499 load imb.: force 19.2% Step Time Lambda 20682500 413650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06274e+03 1.22159e+04 2.48789e+01 5.17806e+01 -9.10236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42791e+04 -1.51745e+04 -1.25122e+05 3.19185e+04 -9.32035e+04 Temperature Pressure (bar) Constr. rmsd 3.05316e+02 -4.15651e+00 1.92130e-04 DD step 20682999 load imb.: force 18.8% Step Time Lambda 20683000 413660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10223e+03 1.22094e+04 3.28575e+01 6.25591e+01 -9.10541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46354e+04 -1.51652e+04 -1.25448e+05 3.15149e+04 -9.39327e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 6.07580e+01 1.90411e-04 DD step 20683499 load imb.: force 21.5% Step Time Lambda 20683500 413670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11621e+03 1.24295e+04 1.58891e+01 5.80532e+01 -9.15405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48862e+04 -1.53681e+04 -1.26175e+05 3.12744e+04 -9.49008e+04 Temperature Pressure (bar) Constr. rmsd 2.99155e+02 -1.12732e+02 1.98850e-04 DD step 20683999 load imb.: force 18.9% Step Time Lambda 20684000 413680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99289e+03 1.24735e+04 2.94231e+01 4.90768e+01 -9.12540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56583e+04 -1.53790e+04 -1.26746e+05 3.12433e+04 -9.55031e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 2.37010e+00 1.96049e-04 DD step 20684499 load imb.: force 17.9% Step Time Lambda 20684500 413690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05150e+03 1.22752e+04 2.50606e+01 4.82350e+01 -9.08484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49880e+04 -1.53489e+04 -1.25785e+05 3.08204e+04 -9.49650e+04 Temperature Pressure (bar) Constr. rmsd 2.94812e+02 6.31301e+01 1.87330e-04 DD step 20684999 load imb.: force 16.7% Step Time Lambda 20685000 413700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98761e+03 1.22378e+04 4.14142e+01 7.24289e+01 -9.15950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45560e+04 -1.52626e+04 -1.26074e+05 3.13236e+04 -9.47508e+04 Temperature Pressure (bar) Constr. rmsd 2.99626e+02 9.46636e+01 1.80712e-04 DD step 20685499 load imb.: force 19.1% Step Time Lambda 20685500 413710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98940e+03 1.22463e+04 4.46201e+01 6.40769e+01 -9.13651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50284e+04 -1.52545e+04 -1.26304e+05 3.13785e+04 -9.49251e+04 Temperature Pressure (bar) Constr. rmsd 3.00151e+02 -9.36231e+00 1.91648e-04 DD step 20685999 load imb.: force 19.9% Step Time Lambda 20686000 413720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88643e+03 1.22710e+04 2.39057e+01 5.84430e+01 -9.05971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49136e+04 -1.52878e+04 -1.25559e+05 3.11474e+04 -9.44114e+04 Temperature Pressure (bar) Constr. rmsd 2.97940e+02 5.72355e+01 1.83005e-04 DD step 20686499 load imb.: force 20.3% Step Time Lambda 20686500 413730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04320e+03 1.20422e+04 2.91350e+01 5.24302e+01 -9.14057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44236e+04 -1.51547e+04 -1.25817e+05 3.11927e+04 -9.46243e+04 Temperature Pressure (bar) Constr. rmsd 2.98373e+02 3.90551e+01 1.96870e-04 DD step 20686999 load imb.: force 18.8% Step Time Lambda 20687000 413740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06913e+03 1.21779e+04 4.17143e+01 6.26427e+01 -9.08881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49252e+04 -1.54142e+04 -1.25876e+05 3.14854e+04 -9.43908e+04 Temperature Pressure (bar) Constr. rmsd 3.01173e+02 1.71143e+01 2.05343e-04 DD step 20687499 load imb.: force 18.6% Step Time Lambda 20687500 413750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01897e+03 1.23073e+04 2.93424e+01 7.32373e+01 -9.10924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52726e+04 -1.52741e+04 -1.26210e+05 3.13632e+04 -9.48472e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 3.24648e+01 2.08849e-04 DD step 20687999 load imb.: force 20.0% Step Time Lambda 20688000 413760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08891e+03 1.23316e+04 2.45217e+01 5.62936e+01 -9.13018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46207e+04 -1.53621e+04 -1.25783e+05 3.12472e+04 -9.45359e+04 Temperature Pressure (bar) Constr. rmsd 2.98895e+02 3.49068e+01 1.96300e-04 DD step 20688499 load imb.: force 18.9% Step Time Lambda 20688500 413770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14853e+03 1.24792e+04 2.25292e+01 5.62410e+01 -9.15831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51134e+04 -1.54130e+04 -1.26403e+05 3.12057e+04 -9.51974e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 4.71313e+00 1.98347e-04 DD step 20688999 load imb.: force 19.9% Step Time Lambda 20689000 413780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98364e+03 1.22986e+04 2.49075e+01 6.78172e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48711e+04 -1.53028e+04 -1.25774e+05 3.12108e+04 -9.45630e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 1.51296e+02 2.05254e-04 DD step 20689499 load imb.: force 20.2% Step Time Lambda 20689500 413790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11554e+03 1.23502e+04 2.01021e+01 6.03259e+01 -9.10638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48362e+04 -1.53144e+04 -1.25668e+05 3.15106e+04 -9.41576e+04 Temperature Pressure (bar) Constr. rmsd 3.01414e+02 5.10864e+01 1.93026e-04 DD step 20689999 load imb.: force 19.8% Step Time Lambda 20690000 413800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14107e+03 1.24703e+04 4.33343e+01 5.30324e+01 -9.05399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55721e+04 -1.54950e+04 -1.25899e+05 3.18164e+04 -9.40828e+04 Temperature Pressure (bar) Constr. rmsd 3.04339e+02 -1.70962e+01 1.96624e-04 DD step 20690499 load imb.: force 23.5% Step Time Lambda 20690500 413810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12330e+03 1.24163e+04 2.82735e+01 6.11840e+01 -9.14327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47949e+04 -1.53791e+04 -1.25978e+05 3.20803e+04 -9.38973e+04 Temperature Pressure (bar) Constr. rmsd 3.06863e+02 4.31747e+01 1.97948e-04 DD step 20690999 load imb.: force 16.1% Step Time Lambda 20691000 413820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99197e+03 1.21686e+04 2.95649e+01 7.38435e+01 -9.09590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53173e+04 -1.52641e+04 -1.26277e+05 3.12282e+04 -9.50483e+04 Temperature Pressure (bar) Constr. rmsd 2.98713e+02 4.26763e+01 1.92763e-04 DD step 20691499 load imb.: force 19.4% Step Time Lambda 20691500 413830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21325e+03 1.23095e+04 3.40500e+01 8.16439e+01 -9.12681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44472e+04 -1.53045e+04 -1.25381e+05 3.15184e+04 -9.38629e+04 Temperature Pressure (bar) Constr. rmsd 3.01489e+02 -4.69032e+01 2.00113e-04 DD step 20691999 load imb.: force 20.0% Step Time Lambda 20692000 413840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10697e+03 1.21582e+04 3.55061e+01 7.13180e+01 -9.11871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46110e+04 -1.53253e+04 -1.25751e+05 3.13415e+04 -9.44098e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 4.11279e+01 1.95822e-04 DD step 20692499 load imb.: force 21.4% Step Time Lambda 20692500 413850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12071e+03 1.22356e+04 2.18035e+01 5.58980e+01 -9.11159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51666e+04 -1.51625e+04 -1.26011e+05 3.14482e+04 -9.45628e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 7.15348e+01 1.89963e-04 DD step 20692999 load imb.: force 17.8% Step Time Lambda 20693000 413860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08022e+03 1.24681e+04 2.83625e+01 5.58483e+01 -9.10865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48127e+04 -1.54336e+04 -1.25700e+05 3.15169e+04 -9.41834e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 -1.80138e+01 2.05781e-04 DD step 20693499 load imb.: force 20.8% Step Time Lambda 20693500 413870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04685e+03 1.23666e+04 4.40418e+01 5.72097e+01 -9.13584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49030e+04 -1.52591e+04 -1.26006e+05 3.14657e+04 -9.45401e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 -2.69439e+01 1.98324e-04 DD step 20693999 load imb.: force 21.1% Step Time Lambda 20694000 413880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83896e+03 1.22054e+04 3.20432e+01 6.22547e+01 -9.09488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46218e+04 -1.51041e+04 -1.25536e+05 3.10451e+04 -9.44910e+04 Temperature Pressure (bar) Constr. rmsd 2.96962e+02 3.41096e+00 1.94322e-04 DD step 20694499 load imb.: force 21.0% Step Time Lambda 20694500 413890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97096e+03 1.21088e+04 3.25485e+01 6.32757e+01 -9.09871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43873e+04 -1.51393e+04 -1.25338e+05 3.13548e+04 -9.39834e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 3.52545e+01 1.86915e-04 DD step 20694999 load imb.: force 17.8% Step Time Lambda 20695000 413900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15651e+03 1.22050e+04 2.78907e+01 5.23369e+01 -9.18139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40380e+04 -1.51558e+04 -1.25566e+05 3.12109e+04 -9.43550e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 -1.04055e+01 2.02680e-04 DD step 20695499 load imb.: force 19.6% Step Time Lambda 20695500 413910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11431e+03 1.23122e+04 2.70260e+01 7.10589e+01 -9.09953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49151e+04 -1.53133e+04 -1.25699e+05 3.13835e+04 -9.43156e+04 Temperature Pressure (bar) Constr. rmsd 3.00199e+02 6.12880e+01 1.91524e-04 DD step 20695999 load imb.: force 18.5% Step Time Lambda 20696000 413920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15950e+03 1.24103e+04 2.22125e+01 5.87906e+01 -9.13427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54728e+04 -1.54543e+04 -1.26619e+05 3.16034e+04 -9.50155e+04 Temperature Pressure (bar) Constr. rmsd 3.02302e+02 8.19102e+01 1.92790e-04 DD step 20696499 load imb.: force 17.8% Step Time Lambda 20696500 413930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99943e+03 1.21737e+04 3.24694e+01 6.11972e+01 -9.14376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45391e+04 -1.51966e+04 -1.25906e+05 3.16560e+04 -9.42505e+04 Temperature Pressure (bar) Constr. rmsd 3.02805e+02 3.03689e+01 1.99627e-04 DD step 20696999 load imb.: force 17.6% Step Time Lambda 20697000 413940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23763e+03 1.22658e+04 2.34479e+01 5.21512e+01 -9.14313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44687e+04 -1.52561e+04 -1.25577e+05 3.13263e+04 -9.42507e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 5.90172e+01 2.00162e-04 DD step 20697499 load imb.: force 18.4% Step Time Lambda 20697500 413950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05434e+03 1.22489e+04 2.53912e+01 4.82237e+01 -9.12194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46268e+04 -1.52135e+04 -1.25683e+05 3.16447e+04 -9.40381e+04 Temperature Pressure (bar) Constr. rmsd 3.02697e+02 -3.16034e+01 1.99248e-04 DD step 20697999 load imb.: force 18.4% Step Time Lambda 20698000 413960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20403e+03 1.22145e+04 5.48633e+01 5.00520e+01 -9.13304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46924e+04 -1.53964e+04 -1.25896e+05 3.12595e+04 -9.46364e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 7.19576e+00 1.87532e-04 DD step 20698499 load imb.: force 20.7% Step Time Lambda 20698500 413970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06429e+03 1.23938e+04 3.32610e+01 8.29351e+01 -9.07635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53271e+04 -1.54355e+04 -1.25952e+05 3.14294e+04 -9.45224e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 -2.62140e+01 1.86608e-04 DD step 20698999 load imb.: force 18.4% Step Time Lambda 20699000 413980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13542e+03 1.23050e+04 2.51951e+01 5.40001e+01 -9.11191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52924e+04 -1.53125e+04 -1.26204e+05 3.15678e+04 -9.46366e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 3.20324e+01 2.03587e-04 DD step 20699499 load imb.: force 20.7% Step Time Lambda 20699500 413990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01080e+03 1.20729e+04 1.63495e+01 5.95107e+01 -9.09786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44684e+04 -1.51013e+04 -1.25389e+05 3.15219e+04 -9.38669e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 -6.63091e+01 1.83305e-04 DD step 20699999 load imb.: force 22.4% Step Time Lambda 20700000 414000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97044e+03 1.24265e+04 2.76595e+01 4.74097e+01 -9.08812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58383e+04 -1.53341e+04 -1.26582e+05 3.09523e+04 -9.56294e+04 Temperature Pressure (bar) Constr. rmsd 2.96074e+02 -5.61428e+00 2.04841e-04 DD step 20700499 load imb.: force 19.5% Step Time Lambda 20700500 414010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10623e+03 1.21433e+04 2.78768e+01 6.43228e+01 -9.06337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47464e+04 -1.52673e+04 -1.25306e+05 3.15695e+04 -9.37362e+04 Temperature Pressure (bar) Constr. rmsd 3.01978e+02 -2.04403e+01 2.00931e-04 DD step 20700999 load imb.: force 18.9% Step Time Lambda 20701000 414020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04839e+03 1.21309e+04 3.11177e+01 4.23464e+01 -9.12510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50048e+04 -1.52028e+04 -1.26206e+05 3.14166e+04 -9.47893e+04 Temperature Pressure (bar) Constr. rmsd 3.00515e+02 3.13190e+01 1.87554e-04 DD step 20701499 load imb.: force 18.9% Step Time Lambda 20701500 414030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95216e+03 1.22669e+04 3.86523e+01 5.81960e+01 -9.12797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50908e+04 -1.52090e+04 -1.26264e+05 3.17236e+04 -9.45401e+04 Temperature Pressure (bar) Constr. rmsd 3.03452e+02 7.24993e+01 1.99291e-04 DD step 20701999 load imb.: force 20.0% Step Time Lambda 20702000 414040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02310e+03 1.24387e+04 1.62296e+01 6.47471e+01 -9.09065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48701e+04 -1.53261e+04 -1.25560e+05 3.07275e+04 -9.48325e+04 Temperature Pressure (bar) Constr. rmsd 2.93924e+02 -1.00343e+02 1.95748e-04 DD step 20702499 load imb.: force 25.7% Step Time Lambda 20702500 414050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07598e+03 1.21470e+04 3.93486e+01 8.42824e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48140e+04 -1.53072e+04 -1.26142e+05 3.13104e+04 -9.48315e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 -8.58688e+01 1.95461e-04 DD step 20702999 load imb.: force 20.7% Step Time Lambda 20703000 414060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07634e+03 1.21880e+04 2.81878e+01 7.29116e+01 -9.15940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43699e+04 -1.52774e+04 -1.25876e+05 3.16536e+04 -9.42223e+04 Temperature Pressure (bar) Constr. rmsd 3.02782e+02 -1.34859e+02 1.95447e-04 DD step 20703499 load imb.: force 23.8% Step Time Lambda 20703500 414070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94048e+03 1.22543e+04 3.88533e+01 6.66402e+01 -9.12889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47983e+04 -1.53174e+04 -1.26104e+05 3.16746e+04 -9.44297e+04 Temperature Pressure (bar) Constr. rmsd 3.02983e+02 -8.13573e+01 1.96125e-04 DD step 20703999 load imb.: force 19.5% Step Time Lambda 20704000 414080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06081e+03 1.21226e+04 3.01079e+01 8.23082e+01 -9.14302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41802e+04 -1.51296e+04 -1.25444e+05 3.11169e+04 -9.43273e+04 Temperature Pressure (bar) Constr. rmsd 2.97648e+02 6.05792e+01 1.95048e-04 DD step 20704499 load imb.: force 17.5% Step Time Lambda 20704500 414090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03756e+03 1.22572e+04 3.85451e+01 8.64957e+01 -9.16014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50800e+04 -1.52326e+04 -1.26494e+05 3.15519e+04 -9.49423e+04 Temperature Pressure (bar) Constr. rmsd 3.01809e+02 -2.01684e+00 1.96882e-04 DD step 20704999 load imb.: force 19.7% Step Time Lambda 20705000 414100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11021e+03 1.20786e+04 3.46561e+01 6.62819e+01 -9.09126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42594e+04 -1.51663e+04 -1.25049e+05 3.13782e+04 -9.36704e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 9.34852e+01 1.88850e-04 DD step 20705499 load imb.: force 21.4% Step Time Lambda 20705500 414110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37477e+03 1.21441e+04 3.01069e+01 8.30464e+01 -9.08260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48265e+04 -1.52417e+04 -1.25262e+05 3.14065e+04 -9.38557e+04 Temperature Pressure (bar) Constr. rmsd 3.00418e+02 2.18882e+01 1.95574e-04 DD step 20705999 load imb.: force 18.2% Step Time Lambda 20706000 414120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28133e+03 1.22179e+04 2.52980e+01 6.01820e+01 -9.10413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45240e+04 -1.53159e+04 -1.25296e+05 3.15493e+04 -9.37472e+04 Temperature Pressure (bar) Constr. rmsd 3.01784e+02 -1.48452e+02 2.09535e-04 DD step 20706499 load imb.: force 19.9% Step Time Lambda 20706500 414130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14054e+03 1.20759e+04 2.61620e+01 8.62543e+01 -9.13643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43717e+04 -1.51253e+04 -1.25532e+05 3.18619e+04 -9.36705e+04 Temperature Pressure (bar) Constr. rmsd 3.04775e+02 2.26977e+01 2.03872e-04 DD step 20706999 load imb.: force 21.6% Step Time Lambda 20707000 414140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02468e+03 1.21399e+04 4.17312e+01 6.25094e+01 -9.15400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43126e+04 -1.50306e+04 -1.25614e+05 3.14476e+04 -9.41668e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 4.45347e+01 2.09605e-04 DD step 20707499 load imb.: force 22.2% Step Time Lambda 20707500 414150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05440e+03 1.21256e+04 2.09036e+01 6.32510e+01 -9.07161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44366e+04 -1.51417e+04 -1.25030e+05 3.11315e+04 -9.38987e+04 Temperature Pressure (bar) Constr. rmsd 2.97788e+02 -1.08426e+02 1.90274e-04 DD step 20707999 load imb.: force 19.4% Step Time Lambda 20708000 414160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04766e+03 1.21790e+04 3.64581e+01 5.38007e+01 -9.13649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43809e+04 -1.52659e+04 -1.25695e+05 3.17149e+04 -9.39798e+04 Temperature Pressure (bar) Constr. rmsd 3.03369e+02 -3.83147e+01 1.95544e-04 DD step 20708499 load imb.: force 18.4% Step Time Lambda 20708500 414170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03626e+03 1.21895e+04 2.85461e+01 5.61384e+01 -9.08296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45146e+04 -1.52762e+04 -1.25310e+05 3.12002e+04 -9.41098e+04 Temperature Pressure (bar) Constr. rmsd 2.98445e+02 -5.78258e+01 2.03819e-04 DD step 20708999 load imb.: force 19.0% Step Time Lambda 20709000 414180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88676e+03 1.21444e+04 3.35647e+01 5.22614e+01 -9.04544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47284e+04 -1.50006e+04 -1.25066e+05 3.14364e+04 -9.36300e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 7.87153e+01 1.99993e-04 DD step 20709499 load imb.: force 19.5% Step Time Lambda 20709500 414190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03810e+03 1.20143e+04 3.82895e+01 6.62867e+01 -9.15534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41126e+04 -1.52207e+04 -1.25730e+05 3.10433e+04 -9.46864e+04 Temperature Pressure (bar) Constr. rmsd 2.96945e+02 -3.16967e+01 2.01635e-04 DD step 20709999 load imb.: force 18.4% Step Time Lambda 20710000 414200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15857e+03 1.23357e+04 4.89241e+01 7.10786e+01 -9.12789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43603e+04 -1.52258e+04 -1.25251e+05 3.18221e+04 -9.34286e+04 Temperature Pressure (bar) Constr. rmsd 3.04394e+02 3.05425e+01 1.97988e-04 DD step 20710499 load imb.: force 23.2% Step Time Lambda 20710500 414210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88227e+03 1.22256e+04 3.69391e+01 6.24713e+01 -9.08333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44521e+04 -1.50963e+04 -1.25174e+05 3.15081e+04 -9.36663e+04 Temperature Pressure (bar) Constr. rmsd 3.01391e+02 -5.19883e+01 1.93664e-04 DD step 20710999 load imb.: force 19.5% Step Time Lambda 20711000 414220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92211e+03 1.23474e+04 2.09379e+01 6.26508e+01 -9.07385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50047e+04 -1.53877e+04 -1.25778e+05 3.11909e+04 -9.45869e+04 Temperature Pressure (bar) Constr. rmsd 2.98356e+02 -5.42113e+01 1.94097e-04 DD step 20711499 load imb.: force 19.2% Step Time Lambda 20711500 414230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12424e+03 1.23874e+04 3.88233e+01 7.75197e+01 -9.09080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47408e+04 -1.53988e+04 -1.25420e+05 3.12767e+04 -9.41429e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 1.54973e+01 1.94512e-04 DD step 20711999 load imb.: force 22.0% Step Time Lambda 20712000 414240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17969e+03 1.21047e+04 2.15139e+01 7.15830e+01 -9.11404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46204e+04 -1.51940e+04 -1.25577e+05 3.20925e+04 -9.34849e+04 Temperature Pressure (bar) Constr. rmsd 3.06981e+02 3.38521e+01 2.00715e-04 DD step 20712499 load imb.: force 17.5% Step Time Lambda 20712500 414250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01087e+03 1.21881e+04 1.79291e+01 7.21978e+01 -9.06587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44721e+04 -1.51625e+04 -1.25004e+05 3.15765e+04 -9.34277e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 -9.39000e+00 1.92347e-04 DD step 20712999 load imb.: force 19.5% Step Time Lambda 20713000 414260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10848e+03 1.21245e+04 2.88406e+01 7.46137e+01 -9.08611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53226e+04 -1.53258e+04 -1.26173e+05 3.16939e+04 -9.44791e+04 Temperature Pressure (bar) Constr. rmsd 3.03168e+02 -1.52231e+01 2.04456e-04 DD step 20713499 load imb.: force 18.6% Step Time Lambda 20713500 414270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29982e+03 1.20206e+04 2.49912e+01 5.93157e+01 -9.12664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46110e+04 -1.52507e+04 -1.25723e+05 3.16555e+04 -9.40679e+04 Temperature Pressure (bar) Constr. rmsd 3.02800e+02 1.14492e+01 1.98798e-04 DD step 20713999 load imb.: force 18.2% Step Time Lambda 20714000 414280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00918e+03 1.22898e+04 4.28134e+01 9.00380e+01 -9.11806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50229e+04 -1.52342e+04 -1.26006e+05 3.12769e+04 -9.47289e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 2.49067e+01 1.93718e-04 DD step 20714499 load imb.: force 22.2% Step Time Lambda 20714500 414290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98522e+03 1.21285e+04 2.81503e+01 7.93427e+01 -9.07542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46832e+04 -1.52458e+04 -1.25462e+05 3.11268e+04 -9.43353e+04 Temperature Pressure (bar) Constr. rmsd 2.97743e+02 -4.64175e+01 1.89167e-04 DD step 20714999 load imb.: force 18.0% Step Time Lambda 20715000 414300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30690e+03 1.21300e+04 2.43793e+01 5.44759e+01 -9.17305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45954e+04 -1.53606e+04 -1.26171e+05 3.15120e+04 -9.46588e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 -3.88190e+01 1.93564e-04 DD step 20715499 load imb.: force 20.4% Step Time Lambda 20715500 414310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07858e+03 1.22149e+04 3.49613e+01 4.79183e+01 -9.13788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50538e+04 -1.54295e+04 -1.26486e+05 3.18132e+04 -9.46725e+04 Temperature Pressure (bar) Constr. rmsd 3.04309e+02 -5.94799e+01 2.10586e-04 DD step 20715999 load imb.: force 18.4% Step Time Lambda 20716000 414320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95802e+03 1.25208e+04 2.40719e+01 5.33026e+01 -9.16689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56188e+04 -1.54637e+04 -1.27195e+05 3.15854e+04 -9.56098e+04 Temperature Pressure (bar) Constr. rmsd 3.02130e+02 1.23188e+01 2.03550e-04 DD step 20716499 load imb.: force 19.9% Step Time Lambda 20716500 414330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98508e+03 1.22554e+04 1.52396e+01 5.40356e+01 -9.09092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49047e+04 -1.53621e+04 -1.25866e+05 3.13251e+04 -9.45411e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 -4.17423e+01 2.02554e-04 DD step 20716999 load imb.: force 18.7% Step Time Lambda 20717000 414340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23761e+03 1.22208e+04 2.64401e+01 5.70277e+01 -9.11882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50777e+04 -1.52882e+04 -1.26012e+05 3.16592e+04 -9.43529e+04 Temperature Pressure (bar) Constr. rmsd 3.02836e+02 7.78761e+01 1.85964e-04 DD step 20717499 load imb.: force 19.6% Step Time Lambda 20717500 414350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30766e+03 1.20109e+04 3.61922e+01 4.54054e+01 -9.13303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47121e+04 -1.53014e+04 -1.25944e+05 3.08236e+04 -9.51199e+04 Temperature Pressure (bar) Constr. rmsd 2.94843e+02 7.95943e+01 1.84283e-04 DD step 20717999 load imb.: force 20.8% Step Time Lambda 20718000 414360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88202e+03 1.19901e+04 3.55285e+01 1.00964e+02 -9.06295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42666e+04 -1.51377e+04 -1.25025e+05 3.17227e+04 -9.33024e+04 Temperature Pressure (bar) Constr. rmsd 3.03443e+02 -3.47176e+01 1.97311e-04 DD step 20718499 load imb.: force 19.0% Step Time Lambda 20718500 414370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01552e+03 1.21340e+04 2.56519e+01 7.61108e+01 -9.09584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43946e+04 -1.52150e+04 -1.25317e+05 3.20339e+04 -9.32829e+04 Temperature Pressure (bar) Constr. rmsd 3.06420e+02 7.29913e+01 1.95298e-04 DD step 20718999 load imb.: force 19.8% Step Time Lambda 20719000 414380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02635e+03 1.22376e+04 1.89001e+01 5.27119e+01 -9.09285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51876e+04 -1.53465e+04 -1.26127e+05 3.18116e+04 -9.43155e+04 Temperature Pressure (bar) Constr. rmsd 3.04293e+02 1.12298e+01 2.14188e-04 DD step 20719499 load imb.: force 20.5% Step Time Lambda 20719500 414390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15062e+03 1.20277e+04 2.93258e+01 7.97881e+01 -9.09997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50141e+04 -1.51351e+04 -1.25861e+05 3.11624e+04 -9.46991e+04 Temperature Pressure (bar) Constr. rmsd 2.98083e+02 2.77193e+01 1.95156e-04 DD step 20719999 load imb.: force 22.0% Step Time Lambda 20720000 414400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87495e+03 1.22100e+04 1.99848e+01 6.44795e+01 -9.13097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46673e+04 -1.50742e+04 -1.25882e+05 3.17328e+04 -9.41490e+04 Temperature Pressure (bar) Constr. rmsd 3.03540e+02 7.69704e+01 1.91798e-04 DD step 20720499 load imb.: force 19.6% Step Time Lambda 20720500 414410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03780e+03 1.20623e+04 4.97126e+01 6.33375e+01 -9.10295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39628e+04 -1.51623e+04 -1.24941e+05 3.11569e+04 -9.37845e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 -6.08590e+01 1.93843e-04 DD step 20720999 load imb.: force 21.1% Step Time Lambda 20721000 414420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08245e+03 1.25335e+04 3.81313e+01 5.92160e+01 -9.10943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48688e+04 -1.53692e+04 -1.25619e+05 3.10675e+04 -9.45516e+04 Temperature Pressure (bar) Constr. rmsd 2.97175e+02 -1.63471e-01 1.91374e-04 DD step 20721499 load imb.: force 17.4% Step Time Lambda 20721500 414430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87747e+03 1.21975e+04 3.34586e+01 5.07669e+01 -9.07840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50111e+04 -1.51832e+04 -1.25819e+05 3.16316e+04 -9.41874e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 1.14470e+01 2.06897e-04 DD step 20721999 load imb.: force 19.6% Step Time Lambda 20722000 414440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14174e+03 1.21949e+04 3.55075e+01 5.07291e+01 -9.10207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43464e+04 -1.51931e+04 -1.25137e+05 3.15135e+04 -9.36239e+04 Temperature Pressure (bar) Constr. rmsd 3.01442e+02 -6.26352e+01 2.04837e-04 DD step 20722499 load imb.: force 21.7% Step Time Lambda 20722500 414450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38975e+03 1.20763e+04 3.95807e+01 7.90433e+01 -9.18254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46469e+04 -1.52345e+04 -1.26122e+05 3.15805e+04 -9.45416e+04 Temperature Pressure (bar) Constr. rmsd 3.02082e+02 2.74182e+01 1.96346e-04 DD step 20722999 load imb.: force 19.6% Step Time Lambda 20723000 414460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12271e+03 1.23029e+04 3.39176e+01 4.93731e+01 -9.12212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48860e+04 -1.53490e+04 -1.25947e+05 3.14589e+04 -9.44884e+04 Temperature Pressure (bar) Constr. rmsd 3.00920e+02 -1.16754e+00 1.89611e-04 DD step 20723499 load imb.: force 20.4% Step Time Lambda 20723500 414470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07112e+03 1.23507e+04 4.30255e+01 5.87062e+01 -9.08960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53096e+04 -1.53812e+04 -1.26063e+05 3.07763e+04 -9.52870e+04 Temperature Pressure (bar) Constr. rmsd 2.94390e+02 7.26378e+01 1.93915e-04 DD step 20723999 load imb.: force 17.9% Step Time Lambda 20724000 414480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07871e+03 1.23721e+04 3.73220e+01 4.95857e+01 -9.11430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49562e+04 -1.54228e+04 -1.25984e+05 3.16528e+04 -9.43316e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 -1.00142e+02 2.12490e-04 DD step 20724499 load imb.: force 18.6% Step Time Lambda 20724500 414490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13389e+03 1.24551e+04 3.10051e+01 8.03530e+01 -9.10419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53800e+04 -1.52531e+04 -1.25975e+05 3.16366e+04 -9.43380e+04 Temperature Pressure (bar) Constr. rmsd 3.02620e+02 6.98829e+01 2.17449e-04 DD step 20724999 load imb.: force 22.0% Step Time Lambda 20725000 414500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06835e+03 1.23081e+04 2.49256e+01 5.25541e+01 -9.07355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53183e+04 -1.52394e+04 -1.25839e+05 3.12079e+04 -9.46313e+04 Temperature Pressure (bar) Constr. rmsd 2.98519e+02 7.95005e+01 2.14406e-04 DD step 20725499 load imb.: force 18.0% Step Time Lambda 20725500 414510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22407e+03 1.24320e+04 4.23537e+01 6.71659e+01 -9.08016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51372e+04 -1.54300e+04 -1.25603e+05 3.21843e+04 -9.34188e+04 Temperature Pressure (bar) Constr. rmsd 3.07859e+02 8.97663e+01 2.01487e-04 DD step 20725999 load imb.: force 18.4% Step Time Lambda 20726000 414520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09934e+03 1.23761e+04 3.52446e+01 3.23394e+01 -9.05121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51056e+04 -1.52807e+04 -1.25355e+05 3.16318e+04 -9.37235e+04 Temperature Pressure (bar) Constr. rmsd 3.02574e+02 -2.06497e+01 1.98808e-04 DD step 20726499 load imb.: force 16.9% Step Time Lambda 20726500 414530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98900e+03 1.22530e+04 3.38389e+01 4.74460e+01 -9.12272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48264e+04 -1.52521e+04 -1.25982e+05 3.17249e+04 -9.42576e+04 Temperature Pressure (bar) Constr. rmsd 3.03464e+02 3.45525e+00 1.95004e-04 DD step 20726999 load imb.: force 17.9% Step Time Lambda 20727000 414540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27357e+03 1.21832e+04 3.76688e+01 8.32946e+01 -9.15934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48565e+04 -1.52514e+04 -1.26123e+05 3.10837e+04 -9.50397e+04 Temperature Pressure (bar) Constr. rmsd 2.97331e+02 -6.13195e+00 1.91112e-04 DD step 20727499 load imb.: force 19.1% Step Time Lambda 20727500 414550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12353e+03 1.21605e+04 3.08895e+01 5.24468e+01 -9.10719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41225e+04 -1.52193e+04 -1.25046e+05 3.17370e+04 -9.33094e+04 Temperature Pressure (bar) Constr. rmsd 3.03579e+02 1.20564e+02 1.95469e-04 DD step 20727999 load imb.: force 19.0% Step Time Lambda 20728000 414560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04265e+03 1.21596e+04 2.37224e+01 6.04972e+01 -9.10458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52368e+04 -1.52148e+04 -1.26211e+05 3.13571e+04 -9.48538e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 1.20953e+01 1.92508e-04 DD step 20728499 load imb.: force 18.9% Step Time Lambda 20728500 414570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08650e+03 1.23683e+04 3.99061e+01 6.34513e+01 -9.14026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49256e+04 -1.53802e+04 -1.26150e+05 3.12816e+04 -9.48686e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 1.05622e+02 2.10398e-04 DD step 20728999 load imb.: force 19.1% Step Time Lambda 20729000 414580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09543e+03 1.24811e+04 3.57507e+01 7.20047e+01 -9.06494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53862e+04 -1.54078e+04 -1.25759e+05 3.19130e+04 -9.38462e+04 Temperature Pressure (bar) Constr. rmsd 3.05263e+02 -5.66418e+01 2.03941e-04 DD step 20729499 load imb.: force 18.7% Step Time Lambda 20729500 414590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35869e+03 1.23397e+04 4.22134e+01 4.53388e+01 -9.13829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50130e+04 -1.53656e+04 -1.25976e+05 3.15963e+04 -9.43792e+04 Temperature Pressure (bar) Constr. rmsd 3.02234e+02 5.63406e+01 1.99260e-04 DD step 20729999 load imb.: force 18.0% Step Time Lambda 20730000 414600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07190e+03 1.20883e+04 4.07620e+01 5.70164e+01 -9.10064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45209e+04 -1.51699e+04 -1.25439e+05 3.11808e+04 -9.42586e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 4.81833e+01 1.85691e-04 DD step 20730499 load imb.: force 20.8% Step Time Lambda 20730500 414610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99060e+03 1.23839e+04 3.47452e+01 7.16313e+01 -9.06782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47882e+04 -1.52684e+04 -1.25254e+05 3.15498e+04 -9.37042e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 -4.13189e+01 1.88675e-04 DD step 20730999 load imb.: force 19.1% Step Time Lambda 20731000 414620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90066e+03 1.21291e+04 3.87117e+01 8.08557e+01 -9.12554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43375e+04 -1.50103e+04 -1.25454e+05 3.12956e+04 -9.41584e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 -5.10954e+01 2.01869e-04 DD step 20731499 load imb.: force 21.9% Step Time Lambda 20731500 414630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06985e+03 1.24437e+04 2.89079e+01 6.75700e+01 -9.12557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50865e+04 -1.53575e+04 -1.26090e+05 3.15856e+04 -9.45041e+04 Temperature Pressure (bar) Constr. rmsd 3.02131e+02 -5.08944e+01 2.01256e-04 DD step 20731999 load imb.: force 18.6% Step Time Lambda 20732000 414640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18298e+03 1.25103e+04 3.06984e+01 4.56504e+01 -9.13676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49236e+04 -1.53682e+04 -1.25890e+05 3.12150e+04 -9.46748e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 -2.78404e+01 2.01144e-04 DD step 20732499 load imb.: force 21.8% Step Time Lambda 20732500 414650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06583e+03 1.22541e+04 3.38285e+01 6.04476e+01 -9.14944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46107e+04 -1.51766e+04 -1.25868e+05 3.12380e+04 -9.46295e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 3.17287e+01 1.88760e-04 Writing checkpoint, step 20732690 at Fri Nov 28 03:02:35 2014 DD step 20732999 load imb.: force 20.2% Step Time Lambda 20733000 414660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23276e+03 1.21988e+04 5.58099e+01 7.25156e+01 -9.12696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53179e+04 -1.52170e+04 -1.26245e+05 3.13088e+04 -9.49358e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 2.13601e+01 1.91055e-04 DD step 20733499 load imb.: force 18.8% Step Time Lambda 20733500 414670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16524e+03 1.24452e+04 2.52202e+01 6.13928e+01 -9.11921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46857e+04 -1.53330e+04 -1.25514e+05 3.14570e+04 -9.40567e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 3.84937e+01 1.95851e-04 DD step 20733999 load imb.: force 20.1% Step Time Lambda 20734000 414680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99433e+03 1.20115e+04 3.32124e+01 7.13245e+01 -9.05188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49827e+04 -1.51582e+04 -1.25549e+05 3.13930e+04 -9.41564e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 1.92279e+01 2.04538e-04 DD step 20734499 load imb.: force 20.2% Step Time Lambda 20734500 414690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02481e+03 1.22136e+04 2.46203e+01 6.26003e+01 -9.09107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47781e+04 -1.52047e+04 -1.25568e+05 3.16301e+04 -9.39377e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 3.56836e+01 1.94348e-04 DD step 20734999 load imb.: force 18.9% Step Time Lambda 20735000 414700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06698e+03 1.24042e+04 2.99424e+01 6.44410e+01 -9.11388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46012e+04 -1.53143e+04 -1.25489e+05 3.13681e+04 -9.41207e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 2.15808e+00 1.97685e-04 DD step 20735499 load imb.: force 22.4% Step Time Lambda 20735500 414710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05539e+03 1.21584e+04 3.42647e+01 4.87085e+01 -9.02199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47947e+04 -1.53326e+04 -1.25050e+05 3.15278e+04 -9.35226e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 7.68514e+01 2.01178e-04 DD step 20735999 load imb.: force 20.2% Step Time Lambda 20736000 414720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97995e+03 1.22401e+04 3.82707e+01 6.62188e+01 -9.08845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46464e+04 -1.52841e+04 -1.25490e+05 3.13803e+04 -9.41101e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 -1.46627e+00 1.93999e-04 DD step 20736499 load imb.: force 19.7% Step Time Lambda 20736500 414730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03151e+03 1.24032e+04 3.36354e+01 5.04798e+01 -9.10646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53523e+04 -1.52126e+04 -1.26111e+05 3.12442e+04 -9.48665e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 6.36937e+01 1.86736e-04 DD step 20736999 load imb.: force 21.8% Step Time Lambda 20737000 414740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98190e+03 1.22513e+04 3.63398e+01 8.45241e+01 -9.13678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45117e+04 -1.51901e+04 -1.25715e+05 3.11766e+04 -9.45389e+04 Temperature Pressure (bar) Constr. rmsd 2.98219e+02 2.27233e+01 1.86284e-04 DD step 20737499 load imb.: force 17.9% Step Time Lambda 20737500 414750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97450e+03 1.21769e+04 2.83588e+01 6.23229e+01 -9.05250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50978e+04 -1.52402e+04 -1.25621e+05 3.16368e+04 -9.39840e+04 Temperature Pressure (bar) Constr. rmsd 3.02622e+02 -1.36431e+01 2.01831e-04 DD step 20737999 load imb.: force 18.2% Step Time Lambda 20738000 414760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19231e+03 1.19261e+04 3.62368e+01 7.82885e+01 -9.15381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41974e+04 -1.51114e+04 -1.25614e+05 3.16460e+04 -9.39680e+04 Temperature Pressure (bar) Constr. rmsd 3.02709e+02 4.61980e+00 2.02937e-04 DD step 20738499 load imb.: force 18.2% Step Time Lambda 20738500 414770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97597e+03 1.23542e+04 2.89940e+01 4.58642e+01 -9.10462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48292e+04 -1.53269e+04 -1.25797e+05 3.14546e+04 -9.43426e+04 Temperature Pressure (bar) Constr. rmsd 3.00879e+02 -2.14033e+02 2.04866e-04 DD step 20738999 load imb.: force 18.8% Step Time Lambda 20739000 414780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93288e+03 1.22457e+04 4.28784e+01 4.88802e+01 -9.13466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44798e+04 -1.50717e+04 -1.25628e+05 3.14838e+04 -9.41440e+04 Temperature Pressure (bar) Constr. rmsd 3.01158e+02 -9.01732e+00 1.96588e-04 DD step 20739499 load imb.: force 19.4% Step Time Lambda 20739500 414790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95775e+03 1.21922e+04 4.55480e+01 5.49042e+01 -9.12878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49110e+04 -1.53047e+04 -1.26253e+05 3.12848e+04 -9.49683e+04 Temperature Pressure (bar) Constr. rmsd 2.99254e+02 -6.98681e+01 1.92911e-04 DD step 20739999 load imb.: force 18.2% Step Time Lambda 20740000 414800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94287e+03 1.22084e+04 2.51606e+01 6.39710e+01 -9.09627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47984e+04 -1.52705e+04 -1.25791e+05 3.14081e+04 -9.43832e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 -4.28014e-01 2.01180e-04 DD step 20740499 load imb.: force 18.6% Step Time Lambda 20740500 414810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08276e+03 1.22208e+04 3.61187e+01 4.93674e+01 -9.13168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46179e+04 -1.53384e+04 -1.25884e+05 3.15545e+04 -9.43295e+04 Temperature Pressure (bar) Constr. rmsd 3.01834e+02 -1.02541e+01 1.99799e-04 DD step 20740999 load imb.: force 20.2% Step Time Lambda 20741000 414820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09256e+03 1.23165e+04 3.47552e+01 6.92559e+01 -9.12800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46621e+04 -1.53155e+04 -1.25745e+05 3.15371e+04 -9.42074e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 2.73646e+01 1.96797e-04 DD step 20741499 load imb.: force 18.8% Step Time Lambda 20741500 414830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97701e+03 1.20391e+04 3.55031e+01 6.70361e+01 -9.11217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45852e+04 -1.51476e+04 -1.25736e+05 3.16603e+04 -9.40757e+04 Temperature Pressure (bar) Constr. rmsd 3.02846e+02 9.31632e+00 1.91487e-04 DD step 20741999 load imb.: force 19.0% Step Time Lambda 20742000 414840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01276e+03 1.23155e+04 2.86476e+01 6.05392e+01 -9.16473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45248e+04 -1.52071e+04 -1.25962e+05 3.14460e+04 -9.45158e+04 Temperature Pressure (bar) Constr. rmsd 3.00796e+02 -3.98960e+01 1.91610e-04 DD step 20742499 load imb.: force 20.0% Step Time Lambda 20742500 414850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09007e+03 1.21545e+04 3.60268e+01 7.03589e+01 -9.11758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47021e+04 -1.51824e+04 -1.25709e+05 3.17239e+04 -9.39855e+04 Temperature Pressure (bar) Constr. rmsd 3.03455e+02 2.80303e+01 1.96953e-04 DD step 20742999 load imb.: force 17.9% Step Time Lambda 20743000 414860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13518e+03 1.19231e+04 5.47053e+01 7.44136e+01 -9.12905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45313e+04 -1.51102e+04 -1.25745e+05 3.12326e+04 -9.45121e+04 Temperature Pressure (bar) Constr. rmsd 2.98755e+02 -2.40252e+01 1.92120e-04 DD step 20743499 load imb.: force 19.3% Step Time Lambda 20743500 414870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29077e+03 1.21316e+04 3.28843e+01 4.79328e+01 -9.14345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45253e+04 -1.52883e+04 -1.25745e+05 3.11443e+04 -9.46006e+04 Temperature Pressure (bar) Constr. rmsd 2.97911e+02 -1.13311e+02 2.09436e-04 DD step 20743999 load imb.: force 20.1% Step Time Lambda 20744000 414880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04138e+03 1.23645e+04 3.18478e+01 8.50032e+01 -9.11844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50564e+04 -1.53564e+04 -1.26075e+05 3.16158e+04 -9.44587e+04 Temperature Pressure (bar) Constr. rmsd 3.02421e+02 8.82523e+01 2.07755e-04 DD step 20744499 load imb.: force 20.3% Step Time Lambda 20744500 414890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94989e+03 1.25223e+04 2.29358e+01 5.89686e+01 -9.15060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50035e+04 -1.54360e+04 -1.26391e+05 3.13620e+04 -9.50294e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 -3.01764e+00 1.98088e-04 DD step 20744999 load imb.: force 19.6% Step Time Lambda 20745000 414900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09362e+03 1.20596e+04 2.28976e+01 9.85939e+01 -9.07895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53141e+04 -1.53171e+04 -1.26146e+05 3.07661e+04 -9.53798e+04 Temperature Pressure (bar) Constr. rmsd 2.94293e+02 1.06439e+02 1.92078e-04 DD step 20745499 load imb.: force 19.8% Step Time Lambda 20745500 414910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88811e+03 1.20236e+04 2.89294e+01 6.79365e+01 -9.11995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45822e+04 -1.51026e+04 -1.25876e+05 3.15098e+04 -9.43659e+04 Temperature Pressure (bar) Constr. rmsd 3.01407e+02 -3.05763e+01 1.98292e-04 DD step 20745999 load imb.: force 21.0% Step Time Lambda 20746000 414920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91809e+03 1.22324e+04 3.15174e+01 6.33236e+01 -9.10175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39996e+04 -1.51681e+04 -1.24940e+05 3.13734e+04 -9.35665e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 -6.52227e+01 1.85677e-04 DD step 20746499 load imb.: force 19.1% Step Time Lambda 20746500 414930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90444e+03 1.23661e+04 3.15979e+01 5.98005e+01 -9.04045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47972e+04 -1.53029e+04 -1.25143e+05 3.11494e+04 -9.39932e+04 Temperature Pressure (bar) Constr. rmsd 2.97959e+02 -7.08089e+01 1.80105e-04 DD step 20746999 load imb.: force 20.5% Step Time Lambda 20747000 414940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05283e+03 1.22211e+04 2.19321e+01 6.37548e+01 -9.12095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51205e+04 -1.52689e+04 -1.26239e+05 3.17367e+04 -9.45025e+04 Temperature Pressure (bar) Constr. rmsd 3.03577e+02 1.82446e+01 2.08100e-04 DD step 20747499 load imb.: force 17.8% Step Time Lambda 20747500 414950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16654e+03 1.24598e+04 2.42299e+01 7.16222e+01 -9.13864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56839e+04 -1.53056e+04 -1.26654e+05 3.18176e+04 -9.48361e+04 Temperature Pressure (bar) Constr. rmsd 3.04351e+02 7.72843e+01 2.02297e-04 DD step 20747999 load imb.: force 20.5% Step Time Lambda 20748000 414960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17906e+03 1.21168e+04 3.68386e+01 4.78178e+01 -9.11409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49708e+04 -1.52474e+04 -1.25979e+05 3.13396e+04 -9.46389e+04 Temperature Pressure (bar) Constr. rmsd 2.99779e+02 -5.55986e+00 1.88519e-04 DD step 20748499 load imb.: force 22.0% Step Time Lambda 20748500 414970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06546e+03 1.22041e+04 3.99607e+01 5.86843e+01 -9.13063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45756e+04 -1.52052e+04 -1.25719e+05 3.15228e+04 -9.41961e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 -6.47066e+01 1.96766e-04 DD step 20748999 load imb.: force 20.8% Step Time Lambda 20749000 414980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30233e+03 1.21653e+04 3.49749e+01 5.95483e+01 -9.14467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49118e+04 -1.52385e+04 -1.26035e+05 3.15454e+04 -9.44895e+04 Temperature Pressure (bar) Constr. rmsd 3.01747e+02 2.95294e+01 2.06922e-04 DD step 20749499 load imb.: force 18.0% Step Time Lambda 20749500 414990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27935e+03 1.20428e+04 3.14986e+01 5.63652e+01 -9.18788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38951e+04 -1.51480e+04 -1.25512e+05 3.10523e+04 -9.44595e+04 Temperature Pressure (bar) Constr. rmsd 2.97031e+02 -8.67630e+01 1.93117e-04 DD step 20749999 load imb.: force 18.7% Step Time Lambda 20750000 415000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12947e+03 1.22409e+04 4.54507e+01 6.22688e+01 -9.13095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47723e+04 -1.52895e+04 -1.25893e+05 3.13796e+04 -9.45135e+04 Temperature Pressure (bar) Constr. rmsd 3.00161e+02 -7.38019e+01 1.98974e-04 DD step 20750499 load imb.: force 18.8% Step Time Lambda 20750500 415010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17412e+03 1.22542e+04 4.66480e+01 5.93165e+01 -9.15763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50629e+04 -1.53323e+04 -1.26437e+05 3.11531e+04 -9.52842e+04 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 -1.38969e+01 1.92990e-04 DD step 20750999 load imb.: force 19.1% Step Time Lambda 20751000 415020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08424e+03 1.20257e+04 3.71956e+01 6.32211e+01 -9.14159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44766e+04 -1.51380e+04 -1.25820e+05 3.15465e+04 -9.42738e+04 Temperature Pressure (bar) Constr. rmsd 3.01757e+02 4.18215e+00 1.96726e-04 DD step 20751499 load imb.: force 18.7% Step Time Lambda 20751500 415030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17812e+03 1.24307e+04 3.78960e+01 5.26836e+01 -9.10192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50298e+04 -1.53519e+04 -1.25701e+05 3.13952e+04 -9.43063e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 -4.02450e+01 2.01341e-04 DD step 20751999 load imb.: force 18.0% Step Time Lambda 20752000 415040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17292e+03 1.21165e+04 2.98143e+01 5.22660e+01 -9.11982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40863e+04 -1.51914e+04 -1.25104e+05 3.19183e+04 -9.31861e+04 Temperature Pressure (bar) Constr. rmsd 3.05314e+02 -3.78689e+01 1.91067e-04 DD step 20752499 load imb.: force 17.7% Step Time Lambda 20752500 415050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02358e+03 1.21564e+04 3.69987e+01 5.93284e+01 -9.02505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53020e+04 -1.52239e+04 -1.25500e+05 3.17182e+04 -9.37820e+04 Temperature Pressure (bar) Constr. rmsd 3.03400e+02 -3.68519e+01 1.92672e-04 DD step 20752999 load imb.: force 21.6% Step Time Lambda 20753000 415060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07229e+03 1.21744e+04 5.27858e+01 4.22156e+01 -9.08191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44672e+04 -1.51851e+04 -1.25130e+05 3.11577e+04 -9.39721e+04 Temperature Pressure (bar) Constr. rmsd 2.98038e+02 2.86322e+01 1.93974e-04 DD step 20753499 load imb.: force 20.1% Step Time Lambda 20753500 415070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15301e+03 1.21152e+04 3.06097e+01 7.56655e+01 -9.09964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43719e+04 -1.52051e+04 -1.25199e+05 3.13166e+04 -9.38823e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 -9.44322e+00 1.97534e-04 DD step 20753999 load imb.: force 21.3% Step Time Lambda 20754000 415080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22471e+03 1.22249e+04 3.82137e+01 5.14552e+01 -9.08751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46679e+04 -1.54136e+04 -1.25417e+05 3.17220e+04 -9.36953e+04 Temperature Pressure (bar) Constr. rmsd 3.03436e+02 6.80162e-01 2.00696e-04 DD step 20754499 load imb.: force 19.9% Step Time Lambda 20754500 415090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93523e+03 1.23691e+04 4.02909e+01 8.36492e+01 -9.09237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49360e+04 -1.53500e+04 -1.25781e+05 3.10213e+04 -9.47602e+04 Temperature Pressure (bar) Constr. rmsd 2.96734e+02 3.39095e+01 1.91243e-04 DD step 20754999 load imb.: force 20.9% Step Time Lambda 20755000 415100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09955e+03 1.19312e+04 3.42404e+01 6.52681e+01 -9.06637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45818e+04 -1.52788e+04 -1.25394e+05 3.09777e+04 -9.44163e+04 Temperature Pressure (bar) Constr. rmsd 2.96317e+02 -3.58142e+01 1.90673e-04 DD step 20755499 load imb.: force 22.1% Step Time Lambda 20755500 415110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97807e+03 1.22066e+04 4.12654e+01 5.38128e+01 -9.12966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51608e+04 -1.53154e+04 -1.26493e+05 3.12859e+04 -9.52072e+04 Temperature Pressure (bar) Constr. rmsd 2.99265e+02 2.93971e+01 2.04170e-04 DD step 20755999 load imb.: force 18.3% Step Time Lambda 20756000 415120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07032e+03 1.20626e+04 3.42293e+01 7.13697e+01 -9.14074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44488e+04 -1.52241e+04 -1.25842e+05 3.15324e+04 -9.43094e+04 Temperature Pressure (bar) Constr. rmsd 3.01623e+02 7.06902e+01 2.06680e-04 DD step 20756499 load imb.: force 21.8% Step Time Lambda 20756500 415130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99468e+03 1.23732e+04 3.61175e+01 8.16721e+01 -9.16927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51525e+04 -1.53221e+04 -1.26682e+05 3.17327e+04 -9.49489e+04 Temperature Pressure (bar) Constr. rmsd 3.03539e+02 4.19813e+01 2.04717e-04 DD step 20756999 load imb.: force 21.9% Step Time Lambda 20757000 415140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20566e+03 1.20067e+04 2.73482e+01 6.88830e+01 -9.14241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39727e+04 -1.51153e+04 -1.25204e+05 3.14650e+04 -9.37385e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 2.44034e+01 1.94086e-04 DD step 20757499 load imb.: force 18.2% Step Time Lambda 20757500 415150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09029e+03 1.21543e+04 3.09328e+01 5.18761e+01 -9.13892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43815e+04 -1.52498e+04 -1.25693e+05 3.12552e+04 -9.44378e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 2.74043e+01 1.96386e-04 DD step 20757999 load imb.: force 18.2% Step Time Lambda 20758000 415160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93258e+03 1.21247e+04 3.02300e+01 5.05601e+01 -9.13364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47916e+04 -1.51843e+04 -1.26174e+05 3.12962e+04 -9.48781e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 7.98743e+00 1.86656e-04 DD step 20758499 load imb.: force 21.8% Step Time Lambda 20758500 415170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20087e+03 1.21168e+04 2.87684e+01 6.58327e+01 -9.14408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46192e+04 -1.52017e+04 -1.25850e+05 3.09610e+04 -9.48886e+04 Temperature Pressure (bar) Constr. rmsd 2.96157e+02 -4.68068e+01 1.96901e-04 DD step 20758999 load imb.: force 17.6% Step Time Lambda 20759000 415180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18606e+03 1.23534e+04 2.40051e+01 6.56599e+01 -9.14579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47464e+04 -1.53493e+04 -1.25925e+05 3.14097e+04 -9.45148e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 -1.60092e+01 1.99877e-04 DD step 20759499 load imb.: force 18.4% Step Time Lambda 20759500 415190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86793e+03 1.22903e+04 3.00980e+01 6.52857e+01 -9.10859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49914e+04 -1.52858e+04 -1.26110e+05 3.14784e+04 -9.46311e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 3.42731e+01 1.99143e-04 DD step 20759999 load imb.: force 20.2% Step Time Lambda 20760000 415200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19081e+03 1.22142e+04 1.86385e+01 7.30773e+01 -9.10318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49694e+04 -1.52994e+04 -1.25804e+05 3.14395e+04 -9.43644e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 1.06570e+02 1.88648e-04 DD step 20760499 load imb.: force 22.4% Step Time Lambda 20760500 415210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16105e+03 1.23548e+04 3.60752e+01 7.23729e+01 -9.15696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45132e+04 -1.53243e+04 -1.25783e+05 3.15019e+04 -9.42810e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 -1.36958e+01 1.84375e-04 DD step 20760999 load imb.: force 16.9% Step Time Lambda 20761000 415220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11714e+03 1.23261e+04 3.45572e+01 4.21599e+01 -9.19749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48631e+04 -1.52617e+04 -1.26580e+05 3.14075e+04 -9.51723e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 -2.04646e+01 2.07215e-04 DD step 20761499 load imb.: force 17.0% Step Time Lambda 20761500 415230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21633e+03 1.19563e+04 3.62781e+01 5.25906e+01 -9.19057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42959e+04 -1.51435e+04 -1.26084e+05 3.17242e+04 -9.43595e+04 Temperature Pressure (bar) Constr. rmsd 3.03458e+02 -9.30841e+00 1.94599e-04 DD step 20761999 load imb.: force 18.8% Step Time Lambda 20762000 415240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90138e+03 1.23063e+04 3.74773e+01 5.31511e+01 -9.15247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43486e+04 -1.51822e+04 -1.25757e+05 3.13995e+04 -9.43577e+04 Temperature Pressure (bar) Constr. rmsd 3.00352e+02 1.63412e+01 2.04841e-04 DD step 20762499 load imb.: force 20.8% Step Time Lambda 20762500 415250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02822e+03 1.23327e+04 3.84705e+01 4.29623e+01 -9.08253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52195e+04 -1.53966e+04 -1.25999e+05 3.16036e+04 -9.43955e+04 Temperature Pressure (bar) Constr. rmsd 3.02304e+02 -9.50001e+01 1.88516e-04 DD step 20762999 load imb.: force 18.3% Step Time Lambda 20763000 415260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07193e+03 1.24128e+04 2.81605e+01 5.10964e+01 -9.08868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47908e+04 -1.52421e+04 -1.25356e+05 3.16046e+04 -9.37511e+04 Temperature Pressure (bar) Constr. rmsd 3.02314e+02 -2.75999e+00 1.98494e-04 DD step 20763499 load imb.: force 21.0% Step Time Lambda 20763500 415270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87082e+03 1.23286e+04 3.33937e+01 6.21413e+01 -9.10463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51266e+04 -1.51071e+04 -1.25985e+05 3.14017e+04 -9.45833e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 -1.40314e+01 2.00915e-04 DD step 20763999 load imb.: force 19.4% Step Time Lambda 20764000 415280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13935e+03 1.23831e+04 3.82728e+01 6.81153e+01 -9.15591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46551e+04 -1.52547e+04 -1.25840e+05 3.16430e+04 -9.41971e+04 Temperature Pressure (bar) Constr. rmsd 3.02681e+02 -7.79471e+00 1.95307e-04 DD step 20764499 load imb.: force 16.7% Step Time Lambda 20764500 415290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08476e+03 1.23959e+04 5.20331e+01 5.09443e+01 -9.09680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47925e+04 -1.52700e+04 -1.25447e+05 3.14127e+04 -9.40341e+04 Temperature Pressure (bar) Constr. rmsd 3.00478e+02 -3.01124e+01 1.89277e-04 DD step 20764999 load imb.: force 19.2% Step Time Lambda 20765000 415300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92208e+03 1.22675e+04 2.62490e+01 5.33391e+01 -9.08268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48736e+04 -1.52447e+04 -1.25676e+05 3.15629e+04 -9.41130e+04 Temperature Pressure (bar) Constr. rmsd 3.01915e+02 -7.40472e+01 1.96469e-04 DD step 20765499 load imb.: force 21.2% Step Time Lambda 20765500 415310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97106e+03 1.23909e+04 2.01792e+01 6.96365e+01 -9.10302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49929e+04 -1.54902e+04 -1.26062e+05 3.13448e+04 -9.47167e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 -8.67429e+01 1.93853e-04 DD step 20765999 load imb.: force 20.1% Step Time Lambda 20766000 415320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13380e+03 1.20958e+04 3.50411e+01 6.48417e+01 -9.11759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49751e+04 -1.52722e+04 -1.26094e+05 3.12778e+04 -9.48159e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 -2.22442e+01 1.83902e-04 DD step 20766499 load imb.: force 21.9% Step Time Lambda 20766500 415330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18013e+03 1.21372e+04 2.32365e+01 6.73495e+01 -9.13206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45098e+04 -1.52991e+04 -1.25722e+05 3.09986e+04 -9.47231e+04 Temperature Pressure (bar) Constr. rmsd 2.96516e+02 -4.27978e+01 1.85392e-04 DD step 20766999 load imb.: force 17.8% Step Time Lambda 20767000 415340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12011e+03 1.20222e+04 2.83805e+01 5.22104e+01 -9.15177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42829e+04 -1.50376e+04 -1.25615e+05 3.15476e+04 -9.40677e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 -1.79774e+00 2.07174e-04 DD step 20767499 load imb.: force 20.8% Step Time Lambda 20767500 415350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23964e+03 1.23177e+04 3.35915e+01 7.18985e+01 -9.10592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41770e+04 -1.53724e+04 -1.24946e+05 3.16561e+04 -9.32898e+04 Temperature Pressure (bar) Constr. rmsd 3.02806e+02 4.94273e+01 2.02445e-04 DD step 20767999 load imb.: force 18.2% Step Time Lambda 20768000 415360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17044e+03 1.22731e+04 2.53888e+01 5.41272e+01 -9.14515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48196e+04 -1.53275e+04 -1.26076e+05 3.13193e+04 -9.47563e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 -3.49002e+01 1.94973e-04 DD step 20768499 load imb.: force 19.1% Step Time Lambda 20768500 415370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20769e+03 1.23040e+04 3.64942e+01 5.27830e+01 -9.10072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54814e+04 -1.52815e+04 -1.26169e+05 3.11644e+04 -9.50047e+04 Temperature Pressure (bar) Constr. rmsd 2.98103e+02 -6.73677e+01 1.93003e-04 DD step 20768999 load imb.: force 20.3% Step Time Lambda 20769000 415380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18615e+03 1.24606e+04 3.22764e+01 4.83973e+01 -9.14020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53405e+04 -1.52007e+04 -1.26216e+05 3.17541e+04 -9.44617e+04 Temperature Pressure (bar) Constr. rmsd 3.03743e+02 -1.26913e+01 1.94288e-04 DD step 20769499 load imb.: force 23.2% Step Time Lambda 20769500 415390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06380e+03 1.19994e+04 2.93968e+01 6.01942e+01 -9.12101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40078e+04 -1.50365e+04 -1.25102e+05 3.14585e+04 -9.36430e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 -8.43705e+01 2.08738e-04 DD step 20769999 load imb.: force 22.2% Step Time Lambda 20770000 415400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81020e+03 1.23766e+04 3.64058e+01 7.93653e+01 -9.09694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53708e+04 -1.52835e+04 -1.26321e+05 3.18536e+04 -9.44674e+04 Temperature Pressure (bar) Constr. rmsd 3.04695e+02 1.08193e+02 1.97772e-04 DD step 20770499 load imb.: force 18.6% Step Time Lambda 20770500 415410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98872e+03 1.24891e+04 2.97785e+01 6.12329e+01 -9.15477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45522e+04 -1.54205e+04 -1.25952e+05 3.14301e+04 -9.45215e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 1.87074e+01 1.99360e-04 DD step 20770999 load imb.: force 18.4% Step Time Lambda 20771000 415420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96724e+03 1.21466e+04 4.59270e+01 6.58092e+01 -9.12013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43867e+04 -1.51176e+04 -1.25480e+05 3.13530e+04 -9.41271e+04 Temperature Pressure (bar) Constr. rmsd 2.99907e+02 5.09394e+00 1.89990e-04 DD step 20771499 load imb.: force 22.8% Step Time Lambda 20771500 415430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17388e+03 1.21929e+04 2.19189e+01 8.26076e+01 -9.14606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44717e+04 -1.53690e+04 -1.25830e+05 3.12591e+04 -9.45709e+04 Temperature Pressure (bar) Constr. rmsd 2.99009e+02 5.45344e+01 1.91538e-04 DD step 20771999 load imb.: force 19.9% Step Time Lambda 20772000 415440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09681e+03 1.21981e+04 1.89628e+01 5.45531e+01 -9.18794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48104e+04 -1.52222e+04 -1.26544e+05 3.11474e+04 -9.53961e+04 Temperature Pressure (bar) Constr. rmsd 2.97940e+02 -2.42910e+01 1.90391e-04 DD step 20772499 load imb.: force 19.1% Step Time Lambda 20772500 415450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29066e+03 1.23351e+04 2.50508e+01 4.61155e+01 -9.08953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49521e+04 -1.53631e+04 -1.25514e+05 3.14848e+04 -9.40288e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 -1.28048e+01 1.94997e-04 DD step 20772999 load imb.: force 17.7% Step Time Lambda 20773000 415460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94057e+03 1.22796e+04 4.32404e+01 4.72715e+01 -9.10873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54430e+04 -1.53554e+04 -1.26575e+05 3.13070e+04 -9.52681e+04 Temperature Pressure (bar) Constr. rmsd 2.99467e+02 -8.94007e+01 1.90792e-04 DD step 20773499 load imb.: force 17.1% Step Time Lambda 20773500 415470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97862e+03 1.23133e+04 4.27775e+01 4.94774e+01 -9.05602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54553e+04 -1.53367e+04 -1.25968e+05 3.14185e+04 -9.45494e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 -1.56730e+01 2.01309e-04 DD step 20773999 load imb.: force 17.2% Step Time Lambda 20774000 415480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16367e+03 1.21804e+04 3.35085e+01 6.67781e+01 -9.11756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45785e+04 -1.52506e+04 -1.25560e+05 3.17813e+04 -9.37791e+04 Temperature Pressure (bar) Constr. rmsd 3.04004e+02 3.10683e+01 2.01542e-04 DD step 20774499 load imb.: force 20.2% Step Time Lambda 20774500 415490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15033e+03 1.24434e+04 3.00386e+01 6.35320e+01 -9.11725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50944e+04 -1.54088e+04 -1.25988e+05 3.13497e+04 -9.46387e+04 Temperature Pressure (bar) Constr. rmsd 2.99875e+02 3.40129e+01 1.96488e-04 DD step 20774999 load imb.: force 18.9% Step Time Lambda 20775000 415500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06957e+03 1.23173e+04 2.52982e+01 1.04301e+02 -9.15832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47723e+04 -1.52728e+04 -1.26112e+05 3.14103e+04 -9.47014e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 7.23770e+01 1.93216e-04 DD step 20775499 load imb.: force 24.7% Step Time Lambda 20775500 415510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03437e+03 1.20915e+04 3.11279e+01 4.39064e+01 -9.14242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47611e+04 -1.51061e+04 -1.26090e+05 3.18113e+04 -9.42792e+04 Temperature Pressure (bar) Constr. rmsd 3.04290e+02 -7.00045e+00 1.94808e-04 DD step 20775999 load imb.: force 19.7% Step Time Lambda 20776000 415520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85220e+03 1.22107e+04 3.63169e+01 6.30301e+01 -9.10988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45181e+04 -1.52030e+04 -1.25658e+05 3.14319e+04 -9.42257e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 2.38568e+01 1.94790e-04 DD step 20776499 load imb.: force 17.4% Step Time Lambda 20776500 415530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04700e+03 1.22847e+04 2.57953e+01 4.56458e+01 -9.10846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55196e+04 -1.52780e+04 -1.26479e+05 3.11332e+04 -9.53458e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 3.36297e+01 2.07259e-04 DD step 20776999 load imb.: force 20.8% Step Time Lambda 20777000 415540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05930e+03 1.22038e+04 2.07312e+01 8.12399e+01 -9.05555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51399e+04 -1.52970e+04 -1.25627e+05 3.06194e+04 -9.50079e+04 Temperature Pressure (bar) Constr. rmsd 2.92889e+02 -7.50026e+01 1.91917e-04 DD step 20777499 load imb.: force 17.7% Step Time Lambda 20777500 415550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25171e+03 1.22807e+04 2.18367e+01 6.17177e+01 -9.16120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44603e+04 -1.52248e+04 -1.25681e+05 3.15280e+04 -9.41531e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 -6.30937e+01 1.98881e-04 DD step 20777999 load imb.: force 19.6% Step Time Lambda 20778000 415560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04626e+03 1.20200e+04 1.85685e+01 4.92692e+01 -9.14219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43351e+04 -1.50732e+04 -1.25696e+05 3.15473e+04 -9.41489e+04 Temperature Pressure (bar) Constr. rmsd 3.01765e+02 -1.65844e+01 1.94529e-04 DD step 20778499 load imb.: force 17.5% Step Time Lambda 20778500 415570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07256e+03 1.23008e+04 1.58545e+01 7.09821e+01 -9.07284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50716e+04 -1.53035e+04 -1.25643e+05 3.14197e+04 -9.42237e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 -5.90070e+01 2.00814e-04 DD step 20778999 load imb.: force 17.7% Step Time Lambda 20779000 415580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05076e+03 1.20111e+04 3.60381e+01 6.96872e+01 -9.15666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43748e+04 -1.51104e+04 -1.25884e+05 3.15104e+04 -9.43738e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 5.58197e+01 1.90805e-04 DD step 20779499 load imb.: force 17.6% Step Time Lambda 20779500 415590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98198e+03 1.23683e+04 2.60213e+01 7.14541e+01 -9.10317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44402e+04 -1.51790e+04 -1.25203e+05 3.12765e+04 -9.39267e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 1.07700e+01 1.92925e-04 DD step 20779999 load imb.: force 20.2% Step Time Lambda 20780000 415600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93803e+03 1.23844e+04 3.52303e+01 5.00471e+01 -9.14146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48694e+04 -1.52191e+04 -1.26095e+05 3.17778e+04 -9.43175e+04 Temperature Pressure (bar) Constr. rmsd 3.03970e+02 7.47501e+01 1.99901e-04 DD step 20780499 load imb.: force 17.9% Step Time Lambda 20780500 415610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21597e+03 1.23054e+04 4.93777e+01 3.72452e+01 -9.08104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49724e+04 -1.52419e+04 -1.25417e+05 3.17801e+04 -9.36365e+04 Temperature Pressure (bar) Constr. rmsd 3.03993e+02 5.40884e+01 1.94273e-04 DD step 20780999 load imb.: force 22.4% Step Time Lambda 20781000 415620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04701e+03 1.22037e+04 4.32539e+01 6.01220e+01 -9.10265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47843e+04 -1.51028e+04 -1.25559e+05 3.12152e+04 -9.43443e+04 Temperature Pressure (bar) Constr. rmsd 2.98588e+02 1.84184e+00 1.92593e-04 DD step 20781499 load imb.: force 21.5% Step Time Lambda 20781500 415630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05642e+03 1.22679e+04 4.08862e+01 7.19402e+01 -9.08027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46965e+04 -1.53366e+04 -1.25399e+05 3.17233e+04 -9.36754e+04 Temperature Pressure (bar) Constr. rmsd 3.03449e+02 6.12948e+01 2.02955e-04 DD step 20781999 load imb.: force 22.3% Step Time Lambda 20782000 415640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01019e+03 1.23335e+04 3.24948e+01 4.83981e+01 -9.11105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42704e+04 -1.51896e+04 -1.25146e+05 3.10597e+04 -9.40862e+04 Temperature Pressure (bar) Constr. rmsd 2.97101e+02 -1.93994e+01 1.93664e-04 DD step 20782499 load imb.: force 20.7% Step Time Lambda 20782500 415650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18127e+03 1.23735e+04 3.00774e+01 5.63604e+01 -9.16739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43089e+04 -1.52771e+04 -1.25619e+05 3.12721e+04 -9.43466e+04 Temperature Pressure (bar) Constr. rmsd 2.99133e+02 9.18368e+00 1.84813e-04 DD step 20782999 load imb.: force 18.7% Step Time Lambda 20783000 415660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85448e+03 1.21433e+04 4.60445e+01 6.59312e+01 -9.07697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48761e+04 -1.51572e+04 -1.25693e+05 3.10611e+04 -9.46322e+04 Temperature Pressure (bar) Constr. rmsd 2.97114e+02 -1.19970e+01 2.00898e-04 DD step 20783499 load imb.: force 18.8% Step Time Lambda 20783500 415670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02099e+03 1.22182e+04 1.53677e+01 6.08905e+01 -9.13151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51544e+04 -1.51533e+04 -1.26307e+05 3.11048e+04 -9.52026e+04 Temperature Pressure (bar) Constr. rmsd 2.97532e+02 -6.46226e+01 1.96889e-04 DD step 20783999 load imb.: force 17.7% Step Time Lambda 20784000 415680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06178e+03 1.24470e+04 3.45736e+01 6.09696e+01 -9.13386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48891e+04 -1.53953e+04 -1.26019e+05 3.13612e+04 -9.46575e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 -6.56361e+00 1.96872e-04 DD step 20784499 load imb.: force 20.9% Step Time Lambda 20784500 415690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93323e+03 1.23608e+04 3.72165e+01 6.46080e+01 -9.13603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46645e+04 -1.51754e+04 -1.25804e+05 3.14623e+04 -9.43421e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 -9.67277e+01 1.90441e-04 DD step 20784999 load imb.: force 20.0% Step Time Lambda 20785000 415700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05486e+03 1.22440e+04 2.59093e+01 6.62813e+01 -9.08629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47773e+04 -1.52838e+04 -1.25533e+05 3.15923e+04 -9.39407e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 1.67916e+00 2.12096e-04 DD step 20785499 load imb.: force 21.5% Step Time Lambda 20785500 415710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92363e+03 1.22285e+04 2.51406e+01 5.92773e+01 -9.12516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47395e+04 -1.51315e+04 -1.25886e+05 3.12763e+04 -9.46098e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 1.72848e+01 1.92400e-04 DD step 20785999 load imb.: force 16.3% Step Time Lambda 20786000 415720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04081e+03 1.21087e+04 3.27639e+01 1.04693e+02 -9.08250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46792e+04 -1.52195e+04 -1.25437e+05 3.16458e+04 -9.37909e+04 Temperature Pressure (bar) Constr. rmsd 3.02707e+02 5.36028e+01 1.94919e-04 DD step 20786499 load imb.: force 20.0% Step Time Lambda 20786500 415730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00103e+03 1.22536e+04 4.77035e+01 5.83127e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47386e+04 -1.51233e+04 -1.25563e+05 3.12733e+04 -9.42901e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 6.81630e+01 2.00051e-04 DD step 20786999 load imb.: force 19.4% Step Time Lambda 20787000 415740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21719e+03 1.23516e+04 4.22297e+01 6.53326e+01 -9.11916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44920e+04 -1.52827e+04 -1.25290e+05 3.21252e+04 -9.31647e+04 Temperature Pressure (bar) Constr. rmsd 3.07294e+02 -1.17033e+01 2.03488e-04 DD step 20787499 load imb.: force 23.2% Step Time Lambda 20787500 415750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16620e+03 1.23052e+04 3.18329e+01 6.26713e+01 -9.10630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48667e+04 -1.52373e+04 -1.25601e+05 3.12113e+04 -9.43897e+04 Temperature Pressure (bar) Constr. rmsd 2.98551e+02 4.87629e+01 1.95792e-04 DD step 20787999 load imb.: force 20.5% Step Time Lambda 20788000 415760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90838e+03 1.24051e+04 3.46706e+01 6.22594e+01 -9.11926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47168e+04 -1.52633e+04 -1.25762e+05 3.15762e+04 -9.41861e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 -3.27083e+01 1.90856e-04 DD step 20788499 load imb.: force 19.2% Step Time Lambda 20788500 415770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07229e+03 1.23037e+04 2.97155e+01 7.18896e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46599e+04 -1.51062e+04 -1.25351e+05 3.15288e+04 -9.38219e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 9.39577e+01 1.99718e-04 DD step 20788999 load imb.: force 18.9% Step Time Lambda 20789000 415780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94457e+03 1.21899e+04 2.40162e+01 5.61849e+01 -9.08752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45656e+04 -1.51611e+04 -1.25387e+05 3.14884e+04 -9.38988e+04 Temperature Pressure (bar) Constr. rmsd 3.01201e+02 -2.76227e+01 2.07273e-04 DD step 20789499 load imb.: force 22.7% Step Time Lambda 20789500 415790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10842e+03 1.22382e+04 3.71229e+01 5.55813e+01 -9.15399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45370e+04 -1.53175e+04 -1.25955e+05 3.14287e+04 -9.45264e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 2.22540e+01 2.03564e-04 DD step 20789999 load imb.: force 19.6% Step Time Lambda 20790000 415800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15647e+03 1.21477e+04 2.91564e+01 6.83412e+01 -9.15869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48162e+04 -1.53242e+04 -1.26326e+05 3.16962e+04 -9.46293e+04 Temperature Pressure (bar) Constr. rmsd 3.03189e+02 1.51488e+01 1.96131e-04 DD step 20790499 load imb.: force 19.9% Step Time Lambda 20790500 415810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07928e+03 1.23279e+04 3.53511e+01 5.53265e+01 -9.10933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40406e+04 -1.51584e+04 -1.24794e+05 3.13194e+04 -9.34750e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 -6.20990e+00 2.07350e-04 DD step 20790999 load imb.: force 17.5% Step Time Lambda 20791000 415820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04534e+03 1.23423e+04 3.75224e+01 9.11285e+01 -9.01467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47769e+04 -1.51586e+04 -1.24566e+05 3.14114e+04 -9.31546e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 -1.50207e+01 1.92547e-04 DD step 20791499 load imb.: force 17.0% Step Time Lambda 20791500 415830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02951e+03 1.23055e+04 4.21245e+01 7.07486e+01 -9.12745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45299e+04 -1.51826e+04 -1.25539e+05 3.14988e+04 -9.40402e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 -3.09817e+00 1.91409e-04 DD step 20791999 load imb.: force 19.9% Step Time Lambda 20792000 415840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01542e+03 1.21400e+04 2.95067e+01 6.34455e+01 -9.08259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50686e+04 -1.50769e+04 -1.25723e+05 3.12879e+04 -9.44352e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 3.73046e+01 2.04422e-04 DD step 20792499 load imb.: force 19.7% Step Time Lambda 20792500 415850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89178e+03 1.22141e+04 2.19436e+01 5.28829e+01 -9.08056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46805e+04 -1.51721e+04 -1.25478e+05 3.19186e+04 -9.35590e+04 Temperature Pressure (bar) Constr. rmsd 3.05317e+02 -7.85928e+01 1.91325e-04 DD step 20792999 load imb.: force 18.4% Step Time Lambda 20793000 415860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90509e+03 1.23539e+04 3.88354e+01 7.20322e+01 -9.11856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44249e+04 -1.51755e+04 -1.25416e+05 3.10005e+04 -9.44157e+04 Temperature Pressure (bar) Constr. rmsd 2.96535e+02 -1.15765e+02 1.94876e-04 DD step 20793499 load imb.: force 21.1% Step Time Lambda 20793500 415870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08029e+03 1.19991e+04 2.60371e+01 5.17401e+01 -9.10713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42395e+04 -1.52390e+04 -1.25393e+05 3.16381e+04 -9.37545e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 -8.35794e+01 1.98695e-04 DD step 20793999 load imb.: force 22.2% Step Time Lambda 20794000 415880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18653e+03 1.22275e+04 3.03960e+01 5.62793e+01 -9.15282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47147e+04 -1.53271e+04 -1.26069e+05 3.16335e+04 -9.44359e+04 Temperature Pressure (bar) Constr. rmsd 3.02589e+02 3.82658e+01 2.03892e-04 DD step 20794499 load imb.: force 19.3% Step Time Lambda 20794500 415890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92659e+03 1.23233e+04 2.57900e+01 6.01796e+01 -9.06788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48026e+04 -1.52847e+04 -1.25430e+05 3.12825e+04 -9.41477e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 -2.06236e+01 1.96181e-04 DD step 20794999 load imb.: force 20.4% Step Time Lambda 20795000 415900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80369e+03 1.22562e+04 2.69213e+01 4.17809e+01 -9.14506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48394e+04 -1.51818e+04 -1.26343e+05 3.14284e+04 -9.49147e+04 Temperature Pressure (bar) Constr. rmsd 3.00628e+02 -1.18147e+01 1.89967e-04 DD step 20795499 load imb.: force 19.6% Step Time Lambda 20795500 415910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03957e+03 1.24929e+04 4.27516e+01 6.21875e+01 -9.08749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55643e+04 -1.55182e+04 -1.26320e+05 3.12168e+04 -9.51031e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 -1.39829e+01 1.90444e-04 DD step 20795999 load imb.: force 21.2% Step Time Lambda 20796000 415920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96267e+03 1.20841e+04 3.72655e+01 6.55624e+01 -9.07730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47276e+04 -1.51701e+04 -1.25521e+05 3.13453e+04 -9.41758e+04 Temperature Pressure (bar) Constr. rmsd 2.99833e+02 -6.47945e+01 1.93252e-04 DD step 20796499 load imb.: force 20.4% Step Time Lambda 20796500 415930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88521e+03 1.23057e+04 1.94356e+01 4.10217e+01 -9.07982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50153e+04 -1.52513e+04 -1.25813e+05 3.13457e+04 -9.44677e+04 Temperature Pressure (bar) Constr. rmsd 2.99837e+02 -1.21739e+01 1.92301e-04 DD step 20796999 load imb.: force 18.3% Step Time Lambda 20797000 415940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17467e+03 1.23105e+04 3.12846e+01 4.94424e+01 -9.16520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51225e+04 -1.53651e+04 -1.26574e+05 3.15344e+04 -9.50393e+04 Temperature Pressure (bar) Constr. rmsd 3.01642e+02 2.56700e+01 1.95961e-04 DD step 20797499 load imb.: force 19.3% Step Time Lambda 20797500 415950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76019e+03 1.23803e+04 3.60651e+01 4.19150e+01 -9.09932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46361e+04 -1.51340e+04 -1.25545e+05 3.13877e+04 -9.41571e+04 Temperature Pressure (bar) Constr. rmsd 3.00239e+02 1.00005e+01 1.98850e-04 DD step 20797999 load imb.: force 19.6% Step Time Lambda 20798000 415960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92219e+03 1.22040e+04 1.45612e+01 6.94285e+01 -9.12892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47746e+04 -1.52713e+04 -1.26125e+05 3.10796e+04 -9.50454e+04 Temperature Pressure (bar) Constr. rmsd 2.97291e+02 -1.19902e+02 1.94569e-04 DD step 20798499 load imb.: force 19.5% Step Time Lambda 20798500 415970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08622e+03 1.22413e+04 2.15779e+01 7.21085e+01 -9.15378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48196e+04 -1.52777e+04 -1.26214e+05 3.17234e+04 -9.44904e+04 Temperature Pressure (bar) Constr. rmsd 3.03450e+02 -2.19207e+01 2.03415e-04 DD step 20798999 load imb.: force 18.4% Step Time Lambda 20799000 415980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07814e+03 1.20773e+04 4.89381e+01 4.67614e+01 -9.08718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45710e+04 -1.53709e+04 -1.25563e+05 3.14010e+04 -9.41616e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 9.03371e+00 2.09682e-04 DD step 20799499 load imb.: force 20.2% Step Time Lambda 20799500 415990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11073e+03 1.21201e+04 3.42225e+01 6.28960e+01 -9.15367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43866e+04 -1.52294e+04 -1.25825e+05 3.12534e+04 -9.45714e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 1.51406e+01 1.98580e-04 DD step 20799999 load imb.: force 18.0% Step Time Lambda 20800000 416000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90002e+03 1.21978e+04 3.83532e+01 6.15085e+01 -9.08872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43627e+04 -1.52328e+04 -1.25285e+05 3.18296e+04 -9.34554e+04 Temperature Pressure (bar) Constr. rmsd 3.04466e+02 2.15460e+01 1.97292e-04 DD step 20800499 load imb.: force 20.7% Step Time Lambda 20800500 416010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92925e+03 1.22508e+04 3.58980e+01 8.64605e+01 -9.07154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52389e+04 -1.52977e+04 -1.25950e+05 3.12883e+04 -9.46612e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 8.54602e+01 1.89963e-04 DD step 20800999 load imb.: force 19.8% Step Time Lambda 20801000 416020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93941e+03 1.20431e+04 5.02411e+01 8.24037e+01 -9.10703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48145e+04 -1.51760e+04 -1.25946e+05 3.17471e+04 -9.41985e+04 Temperature Pressure (bar) Constr. rmsd 3.03676e+02 1.87788e+01 1.94362e-04 DD step 20801499 load imb.: force 21.7% Step Time Lambda 20801500 416030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06044e+03 1.19981e+04 2.77896e+01 6.61704e+01 -9.13628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48850e+04 -1.51697e+04 -1.26265e+05 3.12020e+04 -9.50630e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 7.63331e+01 2.02648e-04 DD step 20801999 load imb.: force 20.2% Step Time Lambda 20802000 416040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12597e+03 1.22346e+04 3.59286e+01 4.67033e+01 -9.06798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49217e+04 -1.53693e+04 -1.25528e+05 3.19113e+04 -9.36163e+04 Temperature Pressure (bar) Constr. rmsd 3.05247e+02 5.21561e+01 1.93748e-04 DD step 20802499 load imb.: force 19.9% Step Time Lambda 20802500 416050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99727e+03 1.22811e+04 2.54284e+01 6.61174e+01 -9.12448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50873e+04 -1.52506e+04 -1.26213e+05 3.11883e+04 -9.50244e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 7.35340e+01 1.90118e-04 DD step 20802999 load imb.: force 20.9% Step Time Lambda 20803000 416060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00822e+03 1.19791e+04 2.87457e+01 5.30243e+01 -9.07387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48618e+04 -1.51062e+04 -1.25638e+05 3.16520e+04 -9.39857e+04 Temperature Pressure (bar) Constr. rmsd 3.02767e+02 7.37840e+01 1.90695e-04 DD step 20803499 load imb.: force 20.0% Step Time Lambda 20803500 416070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09134e+03 1.20537e+04 5.01789e+01 6.70747e+01 -9.08344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46834e+04 -1.52469e+04 -1.25502e+05 3.12476e+04 -9.42548e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 -1.61942e+00 1.99257e-04 DD step 20803999 load imb.: force 20.3% Step Time Lambda 20804000 416080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08091e+03 1.23941e+04 3.63132e+01 5.18553e+01 -9.10526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48480e+04 -1.53119e+04 -1.25649e+05 3.08313e+04 -9.48180e+04 Temperature Pressure (bar) Constr. rmsd 2.94916e+02 -1.88630e+01 2.06279e-04 DD step 20804499 load imb.: force 19.1% Step Time Lambda 20804500 416090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99937e+03 1.25503e+04 2.68992e+01 5.44133e+01 -9.11653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51247e+04 -1.52782e+04 -1.25937e+05 3.12430e+04 -9.46942e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 2.28726e+01 2.14849e-04 DD step 20804999 load imb.: force 19.0% Step Time Lambda 20805000 416100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17614e+03 1.25764e+04 3.45841e+01 7.21271e+01 -9.14496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48086e+04 -1.53488e+04 -1.25748e+05 3.12783e+04 -9.44694e+04 Temperature Pressure (bar) Constr. rmsd 2.99192e+02 -1.03267e+02 1.81767e-04 DD step 20805499 load imb.: force 17.2% Step Time Lambda 20805500 416110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94618e+03 1.22781e+04 4.04074e+01 6.17217e+01 -9.09463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47782e+04 -1.51329e+04 -1.25531e+05 3.14618e+04 -9.40691e+04 Temperature Pressure (bar) Constr. rmsd 3.00948e+02 -1.89769e+02 1.91555e-04 DD step 20805999 load imb.: force 21.0% Step Time Lambda 20806000 416120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88578e+03 1.23988e+04 3.70172e+01 7.31832e+01 -9.07889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50744e+04 -1.52442e+04 -1.25713e+05 3.16020e+04 -9.41106e+04 Temperature Pressure (bar) Constr. rmsd 3.02288e+02 -3.64009e+01 1.96411e-04 DD step 20806499 load imb.: force 20.8% Step Time Lambda 20806500 416130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95298e+03 1.22669e+04 2.28281e+01 6.44874e+01 -9.11808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50087e+04 -1.52559e+04 -1.26138e+05 3.11075e+04 -9.50308e+04 Temperature Pressure (bar) Constr. rmsd 2.97558e+02 -1.84654e+01 1.99427e-04 DD step 20806999 load imb.: force 21.5% Step Time Lambda 20807000 416140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30510e+03 1.25058e+04 2.23975e+01 5.73922e+01 -9.12224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49382e+04 -1.52956e+04 -1.25566e+05 3.14355e+04 -9.41300e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 -6.79345e+01 1.95045e-04 DD step 20807499 load imb.: force 22.2% Step Time Lambda 20807500 416150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02641e+03 1.21652e+04 3.55940e+01 5.98315e+01 -9.07155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46373e+04 -1.51686e+04 -1.25234e+05 3.11425e+04 -9.40918e+04 Temperature Pressure (bar) Constr. rmsd 2.97894e+02 -8.13440e+01 1.83420e-04 DD step 20807999 load imb.: force 16.5% Step Time Lambda 20808000 416160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16089e+03 1.22161e+04 3.92144e+01 6.03949e+01 -9.05686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47713e+04 -1.53179e+04 -1.25181e+05 3.15772e+04 -9.36040e+04 Temperature Pressure (bar) Constr. rmsd 3.02051e+02 6.67376e+01 1.93614e-04 DD step 20808499 load imb.: force 18.9% Step Time Lambda 20808500 416170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21697e+03 1.24503e+04 1.45317e+01 7.12797e+01 -9.14338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50422e+04 -1.54477e+04 -1.26171e+05 3.10515e+04 -9.51192e+04 Temperature Pressure (bar) Constr. rmsd 2.97022e+02 -7.88995e+01 1.91826e-04 DD step 20808999 load imb.: force 21.2% Step Time Lambda 20809000 416180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87069e+03 1.21856e+04 3.49743e+01 6.79911e+01 -9.08327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46747e+04 -1.51090e+04 -1.25457e+05 3.15387e+04 -9.39184e+04 Temperature Pressure (bar) Constr. rmsd 3.01683e+02 4.42631e+00 1.95512e-04 DD step 20809499 load imb.: force 19.1% Step Time Lambda 20809500 416190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90393e+03 1.21595e+04 3.24959e+01 7.92117e+01 -9.12245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45561e+04 -1.50803e+04 -1.25686e+05 3.12669e+04 -9.44188e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 3.48131e+01 1.91821e-04 DD step 20809999 load imb.: force 26.8% Step Time Lambda 20810000 416200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94409e+03 1.24252e+04 2.87345e+01 4.62704e+01 -9.08821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53673e+04 -1.52981e+04 -1.26103e+05 3.15277e+04 -9.45755e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 -2.79817e+00 1.97420e-04 DD step 20810499 load imb.: force 20.3% Step Time Lambda 20810500 416210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99403e+03 1.21930e+04 3.58034e+01 7.05229e+01 -9.05114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48558e+04 -1.52617e+04 -1.25336e+05 3.18290e+04 -9.35066e+04 Temperature Pressure (bar) Constr. rmsd 3.04460e+02 1.95099e+02 1.99833e-04 DD step 20810999 load imb.: force 19.6% Step Time Lambda 20811000 416220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01942e+03 1.24396e+04 2.10412e+01 6.63700e+01 -9.07232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49131e+04 -1.53167e+04 -1.25407e+05 3.14028e+04 -9.40038e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 3.67148e+01 1.97501e-04 DD step 20811499 load imb.: force 18.1% Step Time Lambda 20811500 416230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02234e+03 1.22351e+04 3.59943e+01 5.15610e+01 -9.10564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47928e+04 -1.52319e+04 -1.25736e+05 3.15481e+04 -9.41879e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 5.99178e+01 1.86087e-04 DD step 20811999 load imb.: force 18.8% Step Time Lambda 20812000 416240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83624e+03 1.20701e+04 3.09436e+01 6.71475e+01 -9.08925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48698e+04 -1.51082e+04 -1.25866e+05 3.17510e+04 -9.41149e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 9.68203e+00 2.00848e-04 DD step 20812499 load imb.: force 19.3% Step Time Lambda 20812500 416250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02150e+03 1.22728e+04 3.69536e+01 5.66077e+01 -9.08089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47229e+04 -1.52435e+04 -1.25387e+05 3.19375e+04 -9.34500e+04 Temperature Pressure (bar) Constr. rmsd 3.05497e+02 2.59968e+01 1.94274e-04 DD step 20812999 load imb.: force 20.7% Step Time Lambda 20813000 416260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85015e+03 1.21109e+04 3.06478e+01 5.10815e+01 -9.06946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48613e+04 -1.51265e+04 -1.25640e+05 3.14688e+04 -9.41709e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 6.93667e+01 1.93201e-04 DD step 20813499 load imb.: force 17.6% Step Time Lambda 20813500 416270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98305e+03 1.22150e+04 4.96591e+01 5.24055e+01 -9.13280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43834e+04 -1.50491e+04 -1.25460e+05 3.13609e+04 -9.40995e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 3.34910e+01 1.92646e-04 DD step 20813999 load imb.: force 22.8% Step Time Lambda 20814000 416280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83870e+03 1.21209e+04 2.84213e+01 5.46689e+01 -9.07235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42436e+04 -1.50103e+04 -1.24935e+05 3.12322e+04 -9.37025e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 1.78489e+01 1.95507e-04 DD step 20814499 load imb.: force 19.1% Step Time Lambda 20814500 416290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84001e+03 1.22020e+04 3.49910e+01 8.72112e+01 -9.09271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50647e+04 -1.52112e+04 -1.26039e+05 3.16928e+04 -9.43459e+04 Temperature Pressure (bar) Constr. rmsd 3.03157e+02 -1.90565e+01 1.91048e-04 DD step 20814999 load imb.: force 17.4% Step Time Lambda 20815000 416300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34815e+03 1.23420e+04 3.69256e+01 5.09920e+01 -9.13416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45451e+04 -1.52774e+04 -1.25386e+05 3.18101e+04 -9.35761e+04 Temperature Pressure (bar) Constr. rmsd 3.04279e+02 -1.95622e+01 1.94918e-04 DD step 20815499 load imb.: force 22.9% Step Time Lambda 20815500 416310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90264e+03 1.22578e+04 4.58963e+01 4.82545e+01 -9.12846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.52134e+04 -1.26078e+05 3.16657e+04 -9.44125e+04 Temperature Pressure (bar) Constr. rmsd 3.02898e+02 -1.91929e+01 1.98641e-04 DD step 20815999 load imb.: force 18.4% Step Time Lambda 20816000 416320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99921e+03 1.22936e+04 1.32590e+01 5.70841e+01 -9.10767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54698e+04 -1.51692e+04 -1.26353e+05 3.17078e+04 -9.46448e+04 Temperature Pressure (bar) Constr. rmsd 3.03301e+02 3.75525e+01 1.91689e-04 DD step 20816499 load imb.: force 16.7% Step Time Lambda 20816500 416330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17648e+03 1.22071e+04 1.61929e+01 6.84413e+01 -9.10355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45272e+04 -1.53971e+04 -1.25491e+05 3.07684e+04 -9.47230e+04 Temperature Pressure (bar) Constr. rmsd 2.94315e+02 -1.18494e+02 1.89656e-04 DD step 20816999 load imb.: force 19.4% Step Time Lambda 20817000 416340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05890e+03 1.22214e+04 2.00852e+01 1.04114e+02 -9.09122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45734e+04 -1.53143e+04 -1.25395e+05 3.11795e+04 -9.42159e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 -2.00595e+01 1.88824e-04 DD step 20817499 load imb.: force 21.7% Step Time Lambda 20817500 416350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23861e+03 1.21165e+04 2.72690e+01 9.45031e+01 -9.16185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47123e+04 -1.51243e+04 -1.25978e+05 3.11790e+04 -9.47993e+04 Temperature Pressure (bar) Constr. rmsd 2.98242e+02 6.00874e+01 1.85344e-04 DD step 20817999 load imb.: force 18.3% Step Time Lambda 20818000 416360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91001e+03 1.22362e+04 4.62196e+01 5.17121e+01 -9.09406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49100e+04 -1.52246e+04 -1.25831e+05 3.13788e+04 -9.44521e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 3.60157e+01 2.12143e-04 DD step 20818499 load imb.: force 21.9% Step Time Lambda 20818500 416370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11998e+03 1.22231e+04 2.94070e+01 5.30538e+01 -9.14468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45746e+04 -1.51996e+04 -1.25796e+05 3.13867e+04 -9.44088e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 -6.13801e+01 2.02196e-04 DD step 20818999 load imb.: force 21.2% Step Time Lambda 20819000 416380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11927e+03 1.24985e+04 1.56533e+01 6.61166e+01 -9.13175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50746e+04 -1.53407e+04 -1.26033e+05 3.13995e+04 -9.46337e+04 Temperature Pressure (bar) Constr. rmsd 3.00352e+02 -6.99721e+01 1.97015e-04 DD step 20819499 load imb.: force 20.2% Step Time Lambda 20819500 416390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97581e+03 1.22307e+04 2.88861e+01 1.05131e+02 -9.13023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39362e+04 -1.51465e+04 -1.25045e+05 3.08464e+04 -9.41981e+04 Temperature Pressure (bar) Constr. rmsd 2.95061e+02 -8.67480e+01 1.87895e-04 DD step 20819999 load imb.: force 18.4% Step Time Lambda 20820000 416400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14371e+03 1.23129e+04 3.22126e+01 5.41122e+01 -9.04771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56491e+04 -1.54007e+04 -1.25984e+05 3.12773e+04 -9.47067e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 1.41430e+01 1.94682e-04 DD step 20820499 load imb.: force 18.5% Step Time Lambda 20820500 416410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07729e+03 1.23473e+04 2.87749e+01 7.44111e+01 -9.03948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49971e+04 -1.53086e+04 -1.25173e+05 3.16280e+04 -9.35448e+04 Temperature Pressure (bar) Constr. rmsd 3.02537e+02 7.53037e+01 1.99894e-04 DD step 20820999 load imb.: force 17.8% Step Time Lambda 20821000 416420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07533e+03 1.21942e+04 2.87986e+01 5.42907e+01 -9.09386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49658e+04 -1.52216e+04 -1.25773e+05 3.13721e+04 -9.44012e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 -1.40520e+01 1.99380e-04 DD step 20821499 load imb.: force 17.4% Step Time Lambda 20821500 416430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21526e+03 1.23724e+04 1.87484e+01 7.01672e+01 -9.15567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44850e+04 -1.52628e+04 -1.25628e+05 3.12446e+04 -9.43833e+04 Temperature Pressure (bar) Constr. rmsd 2.98870e+02 -1.23711e+02 1.93169e-04 DD step 20821999 load imb.: force 21.6% Step Time Lambda 20822000 416440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14332e+03 1.24176e+04 2.69144e+01 5.28029e+01 -9.07587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50616e+04 -1.52527e+04 -1.25432e+05 3.19007e+04 -9.35317e+04 Temperature Pressure (bar) Constr. rmsd 3.05146e+02 8.67439e+00 2.00444e-04 DD step 20822499 load imb.: force 18.7% Step Time Lambda 20822500 416450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06630e+03 1.23332e+04 2.34384e+01 7.35059e+01 -9.10039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49258e+04 -1.52403e+04 -1.25674e+05 3.12649e+04 -9.44086e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 1.64308e+01 1.94711e-04 DD step 20822999 load imb.: force 18.4% Step Time Lambda 20823000 416460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99827e+03 1.22181e+04 4.11815e+01 5.96874e+01 -9.07743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43242e+04 -1.50633e+04 -1.24845e+05 3.15574e+04 -9.32872e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 -6.12364e+00 1.90374e-04 DD step 20823499 load imb.: force 20.9% Step Time Lambda 20823500 416470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95793e+03 1.23502e+04 4.77591e+01 6.50611e+01 -9.11422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50475e+04 -1.51764e+04 -1.25945e+05 3.12717e+04 -9.46734e+04 Temperature Pressure (bar) Constr. rmsd 2.99129e+02 9.78291e+00 1.98747e-04 DD step 20823999 load imb.: force 21.4% Step Time Lambda 20824000 416480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03498e+03 1.24232e+04 2.15855e+01 6.64633e+01 -9.13019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49812e+04 -1.52697e+04 -1.26007e+05 3.12394e+04 -9.47672e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 -9.15154e+00 2.02799e-04 DD step 20824499 load imb.: force 18.1% Step Time Lambda 20824500 416490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98192e+03 1.22206e+04 2.78562e+01 9.22561e+01 -9.08051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46077e+04 -1.52698e+04 -1.25360e+05 3.15593e+04 -9.38008e+04 Temperature Pressure (bar) Constr. rmsd 3.01880e+02 3.20573e+01 1.97657e-04 DD step 20824999 load imb.: force 20.5% Step Time Lambda 20825000 416500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01593e+03 1.22062e+04 4.50957e+01 5.80071e+01 -9.14928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50923e+04 -1.51756e+04 -1.26435e+05 3.12164e+04 -9.52191e+04 Temperature Pressure (bar) Constr. rmsd 2.98600e+02 -9.65563e+00 1.90147e-04 DD step 20825499 load imb.: force 18.5% Step Time Lambda 20825500 416510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03234e+03 1.22035e+04 3.00722e+01 5.00178e+01 -9.09885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50489e+04 -1.52140e+04 -1.25935e+05 3.16334e+04 -9.43020e+04 Temperature Pressure (bar) Constr. rmsd 3.02589e+02 8.43109e+01 1.99459e-04 DD step 20825999 load imb.: force 19.3% Step Time Lambda 20826000 416520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01424e+03 1.20657e+04 2.39149e+01 6.23002e+01 -9.10160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45270e+04 -1.51703e+04 -1.25547e+05 3.16654e+04 -9.38817e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 2.19762e+01 2.04751e-04 DD step 20826499 load imb.: force 16.4% Step Time Lambda 20826500 416530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23757e+03 1.22325e+04 2.22521e+01 5.69165e+01 -9.14366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47034e+04 -1.53036e+04 -1.25894e+05 3.11668e+04 -9.47276e+04 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 -1.17039e+02 2.14188e-04 DD step 20826999 load imb.: force 19.1% Step Time Lambda 20827000 416540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08172e+03 1.23263e+04 1.51333e+01 8.04832e+01 -9.09758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51749e+04 -1.53808e+04 -1.26028e+05 3.18778e+04 -9.41501e+04 Temperature Pressure (bar) Constr. rmsd 3.04927e+02 1.78710e+01 2.08785e-04 DD step 20827499 load imb.: force 19.5% Step Time Lambda 20827500 416550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97201e+03 1.22355e+04 3.95978e+01 5.23227e+01 -9.14746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51543e+04 -1.51910e+04 -1.26520e+05 3.10802e+04 -9.54402e+04 Temperature Pressure (bar) Constr. rmsd 2.97298e+02 -4.29419e+01 2.11393e-04 DD step 20827999 load imb.: force 19.0% Step Time Lambda 20828000 416560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98097e+03 1.21672e+04 2.51185e+01 4.02462e+01 -9.11406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47495e+04 -1.51968e+04 -1.25873e+05 3.08340e+04 -9.50394e+04 Temperature Pressure (bar) Constr. rmsd 2.94942e+02 3.49564e+01 1.92605e-04 DD step 20828499 load imb.: force 18.6% Step Time Lambda 20828500 416570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93932e+03 1.22378e+04 2.68637e+01 6.24394e+01 -9.11397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46424e+04 -1.51914e+04 -1.25707e+05 3.15132e+04 -9.41939e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 6.52877e+01 2.02029e-04 DD step 20828999 load imb.: force 19.0% Step Time Lambda 20829000 416580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10674e+03 1.22583e+04 1.88057e+01 5.26566e+01 -9.11137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43953e+04 -1.52596e+04 -1.25332e+05 3.13226e+04 -9.40095e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 5.31064e+01 1.95026e-04 DD step 20829499 load imb.: force 19.1% Step Time Lambda 20829500 416590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05724e+03 1.20274e+04 2.61593e+01 4.74974e+01 -9.10978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45409e+04 -1.50884e+04 -1.25569e+05 3.15056e+04 -9.40632e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 5.80129e+01 2.07894e-04 DD step 20829999 load imb.: force 20.0% Step Time Lambda 20830000 416600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96934e+03 1.24622e+04 3.75075e+01 4.91963e+01 -9.15758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51797e+04 -1.54192e+04 -1.26657e+05 3.15861e+04 -9.50705e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 2.03368e+01 1.91382e-04 DD step 20830499 load imb.: force 20.1% Step Time Lambda 20830500 416610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08859e+03 1.23573e+04 2.86119e+01 4.61714e+01 -9.07205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50140e+04 -1.53601e+04 -1.25574e+05 3.15163e+04 -9.40576e+04 Temperature Pressure (bar) Constr. rmsd 3.01469e+02 7.37115e+01 1.88128e-04 DD step 20830999 load imb.: force 18.3% Step Time Lambda 20831000 416620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03444e+03 1.23553e+04 2.46234e+01 5.87222e+01 -9.08670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46453e+04 -1.52904e+04 -1.25330e+05 3.15060e+04 -9.38237e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -7.84364e+01 1.93824e-04 DD step 20831499 load imb.: force 17.3% Step Time Lambda 20831500 416630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25123e+03 1.20942e+04 3.90008e+01 5.55260e+01 -9.07726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47761e+04 -1.53547e+04 -1.25463e+05 3.10203e+04 -9.44431e+04 Temperature Pressure (bar) Constr. rmsd 2.96725e+02 -1.01211e+01 1.84715e-04 DD step 20831999 load imb.: force 20.0% Step Time Lambda 20832000 416640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95433e+03 1.22497e+04 3.17668e+01 6.70996e+01 -9.13495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44767e+04 -1.52868e+04 -1.25810e+05 3.14134e+04 -9.43968e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 -5.07057e+01 1.95038e-04 DD step 20832499 load imb.: force 19.0% Step Time Lambda 20832500 416650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11528e+03 1.22794e+04 1.85454e+01 4.52050e+01 -9.09169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52297e+04 -1.52548e+04 -1.25943e+05 3.14237e+04 -9.45193e+04 Temperature Pressure (bar) Constr. rmsd 3.00583e+02 4.06852e+01 1.90844e-04 DD step 20832999 load imb.: force 18.1% Step Time Lambda 20833000 416660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00155e+03 1.22975e+04 2.62386e+01 5.12339e+01 -9.10681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50034e+04 -1.52281e+04 -1.25923e+05 3.10961e+04 -9.48269e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 -2.07715e+01 1.92232e-04 DD step 20833499 load imb.: force 18.9% Step Time Lambda 20833500 416670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98652e+03 1.23591e+04 3.49490e+01 4.59371e+01 -9.04849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48909e+04 -1.52942e+04 -1.25244e+05 3.10331e+04 -9.42105e+04 Temperature Pressure (bar) Constr. rmsd 2.96846e+02 5.18831e+01 1.82392e-04 DD step 20833999 load imb.: force 19.8% Step Time Lambda 20834000 416680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95741e+03 1.23446e+04 2.15269e+01 6.07061e+01 -9.06540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49424e+04 -1.51211e+04 -1.25333e+05 3.15277e+04 -9.38057e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 1.05010e+02 2.09349e-04 DD step 20834499 load imb.: force 18.1% Step Time Lambda 20834500 416690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85871e+03 1.23361e+04 1.94289e+01 5.86336e+01 -9.08525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50109e+04 -1.51909e+04 -1.25781e+05 3.15655e+04 -9.42159e+04 Temperature Pressure (bar) Constr. rmsd 3.01939e+02 -1.58212e+01 1.95506e-04 DD step 20834999 load imb.: force 19.2% Step Time Lambda 20835000 416700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09131e+03 1.19906e+04 2.00709e+01 6.21634e+01 -9.11832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46845e+04 -1.51836e+04 -1.25887e+05 3.14636e+04 -9.44236e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 -7.81760e+00 2.00039e-04 DD step 20835499 load imb.: force 18.1% Step Time Lambda 20835500 416710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10845e+03 1.23374e+04 3.30013e+01 6.50397e+01 -9.13477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54830e+04 -1.53292e+04 -1.26616e+05 3.12604e+04 -9.53556e+04 Temperature Pressure (bar) Constr. rmsd 2.99021e+02 1.98626e+01 1.89536e-04 DD step 20835999 load imb.: force 18.5% Step Time Lambda 20836000 416720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20580e+03 1.19972e+04 3.04198e+01 5.82620e+01 -9.11838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41929e+04 -1.51036e+04 -1.25189e+05 3.13359e+04 -9.38526e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 3.14254e+01 1.86656e-04 DD step 20836499 load imb.: force 19.5% Step Time Lambda 20836500 416730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00798e+03 1.21754e+04 2.54883e+01 6.48340e+01 -9.10602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35045e+04 -1.51216e+04 -1.24413e+05 3.12542e+04 -9.31585e+04 Temperature Pressure (bar) Constr. rmsd 2.98961e+02 -1.62879e+02 1.93866e-04 DD step 20836999 load imb.: force 22.2% Step Time Lambda 20837000 416740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07183e+03 1.21816e+04 1.68010e+01 4.78516e+01 -9.08320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49699e+04 -1.53600e+04 -1.25844e+05 3.14170e+04 -9.44269e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 2.81641e+01 1.97650e-04 DD step 20837499 load imb.: force 20.4% Step Time Lambda 20837500 416750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08556e+03 1.21483e+04 2.22190e+01 8.17501e+01 -9.13575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41995e+04 -1.51067e+04 -1.25326e+05 3.16385e+04 -9.36874e+04 Temperature Pressure (bar) Constr. rmsd 3.02638e+02 1.00531e+02 1.92951e-04 DD step 20837999 load imb.: force 21.4% Step Time Lambda 20838000 416760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19004e+03 1.21438e+04 2.51529e+01 7.01510e+01 -9.12056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47835e+04 -1.52874e+04 -1.25847e+05 3.17165e+04 -9.41308e+04 Temperature Pressure (bar) Constr. rmsd 3.03384e+02 4.20503e+01 1.94568e-04 DD step 20838499 load imb.: force 19.5% Step Time Lambda 20838500 416770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04358e+03 1.20705e+04 2.45734e+01 6.38408e+01 -9.11902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44620e+04 -1.52651e+04 -1.25715e+05 3.15735e+04 -9.41414e+04 Temperature Pressure (bar) Constr. rmsd 3.02015e+02 -4.55524e+01 1.88927e-04 DD step 20838999 load imb.: force 23.0% Step Time Lambda 20839000 416780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11829e+03 1.22983e+04 3.67706e+01 6.18515e+01 -9.13835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48226e+04 -1.53339e+04 -1.26025e+05 3.13102e+04 -9.47147e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 5.26062e+01 1.91899e-04 DD step 20839499 load imb.: force 17.9% Step Time Lambda 20839500 416790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99367e+03 1.23258e+04 2.89057e+01 4.27876e+01 -9.09071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52783e+04 -1.52193e+04 -1.26014e+05 3.15312e+04 -9.44823e+04 Temperature Pressure (bar) Constr. rmsd 3.01612e+02 -1.73596e+01 1.97924e-04 DD step 20839999 load imb.: force 20.1% Step Time Lambda 20840000 416800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03781e+03 1.23435e+04 2.79226e+01 8.95796e+01 -9.07100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47887e+04 -1.51842e+04 -1.25184e+05 3.14138e+04 -9.37703e+04 Temperature Pressure (bar) Constr. rmsd 3.00488e+02 7.40458e+01 1.88411e-04 DD step 20840499 load imb.: force 20.0% Step Time Lambda 20840500 416810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23804e+03 1.21689e+04 3.05076e+01 5.86434e+01 -9.09292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48491e+04 -1.52655e+04 -1.25548e+05 3.15996e+04 -9.39482e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 3.53856e+01 1.97289e-04 DD step 20840999 load imb.: force 19.2% Step Time Lambda 20841000 416820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04655e+03 1.23798e+04 3.02869e+01 9.05026e+01 -9.16139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48100e+04 -1.52023e+04 -1.26079e+05 3.13853e+04 -9.46938e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 1.70798e+01 2.03061e-04 DD step 20841499 load imb.: force 20.3% Step Time Lambda 20841500 416830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89326e+03 1.21314e+04 4.10698e+01 6.75580e+01 -9.08646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41726e+04 -1.50629e+04 -1.24967e+05 3.07631e+04 -9.42038e+04 Temperature Pressure (bar) Constr. rmsd 2.94264e+02 -3.16174e+01 1.90649e-04 DD step 20841999 load imb.: force 17.9% Step Time Lambda 20842000 416840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07338e+03 1.21626e+04 4.82181e+01 5.18535e+01 -9.17064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40006e+04 -1.50526e+04 -1.25424e+05 3.15995e+04 -9.38241e+04 Temperature Pressure (bar) Constr. rmsd 3.02264e+02 -7.09042e+01 1.93745e-04 DD step 20842499 load imb.: force 21.2% Step Time Lambda 20842500 416850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96403e+03 1.20219e+04 2.25924e+01 6.50562e+01 -9.11609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35514e+04 -1.49923e+04 -1.24631e+05 3.08487e+04 -9.37824e+04 Temperature Pressure (bar) Constr. rmsd 2.95083e+02 -8.53240e+01 1.92658e-04 DD step 20842999 load imb.: force 18.1% Step Time Lambda 20843000 416860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21591e+03 1.23578e+04 3.29491e+01 5.35145e+01 -9.10975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55034e+04 -1.53975e+04 -1.26338e+05 3.16843e+04 -9.46539e+04 Temperature Pressure (bar) Constr. rmsd 3.03076e+02 6.57311e+01 1.99922e-04 DD step 20843499 load imb.: force 23.3% Step Time Lambda 20843500 416870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87663e+03 1.21183e+04 1.70676e+01 5.00616e+01 -9.10760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43219e+04 -1.50829e+04 -1.25419e+05 3.16007e+04 -9.38181e+04 Temperature Pressure (bar) Constr. rmsd 3.02276e+02 5.19198e+00 1.91155e-04 DD step 20843999 load imb.: force 20.2% Step Time Lambda 20844000 416880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99028e+03 1.22184e+04 3.45758e+01 4.32788e+01 -9.12391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45350e+04 -1.52066e+04 -1.25694e+05 3.11648e+04 -9.45295e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 -3.55182e+01 1.89665e-04 DD step 20844499 load imb.: force 21.4% Step Time Lambda 20844500 416890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92515e+03 1.22793e+04 2.12776e+01 8.65582e+01 -9.14425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52825e+04 -1.53299e+04 -1.26743e+05 3.13779e+04 -9.53647e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 6.40578e+01 1.94352e-04 DD step 20844999 load imb.: force 17.7% Step Time Lambda 20845000 416900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98799e+03 1.23165e+04 1.51996e+01 4.76138e+01 -9.05158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51220e+04 -1.53634e+04 -1.25634e+05 3.15682e+04 -9.40657e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 1.78423e+01 2.04130e-04 DD step 20845499 load imb.: force 22.1% Step Time Lambda 20845500 416910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17447e+03 1.23911e+04 3.23773e+01 5.35881e+01 -9.13425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45748e+04 -1.54377e+04 -1.25703e+05 3.12569e+04 -9.44466e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 -1.45233e+02 1.81851e-04 DD step 20845999 load imb.: force 22.0% Step Time Lambda 20846000 416920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10092e+03 1.21163e+04 1.35628e+01 5.73685e+01 -9.14420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45330e+04 -1.50417e+04 -1.25729e+05 3.16341e+04 -9.40945e+04 Temperature Pressure (bar) Constr. rmsd 3.02596e+02 -6.30652e+01 1.87568e-04 DD step 20846499 load imb.: force 22.4% Step Time Lambda 20846500 416930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95737e+03 1.22064e+04 3.15199e+01 5.93707e+01 -9.13701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47345e+04 -1.52222e+04 -1.26072e+05 3.13134e+04 -9.47588e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 3.63849e+01 1.95582e-04 DD step 20846999 load imb.: force 19.0% Step Time Lambda 20847000 416940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08957e+03 1.24754e+04 1.94751e+01 3.10019e+01 -9.08646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53962e+04 -1.53057e+04 -1.25951e+05 3.11726e+04 -9.47784e+04 Temperature Pressure (bar) Constr. rmsd 2.98181e+02 5.12856e+01 2.06642e-04 DD step 20847499 load imb.: force 19.4% Step Time Lambda 20847500 416950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08896e+03 1.22247e+04 3.81661e+01 5.40430e+01 -9.13398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41441e+04 -1.51437e+04 -1.25222e+05 3.12099e+04 -9.40119e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 -4.27497e+01 1.97997e-04 DD step 20847999 load imb.: force 23.9% Step Time Lambda 20848000 416960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03439e+03 1.22775e+04 3.01440e+01 4.94745e+01 -9.04841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48674e+04 -1.52167e+04 -1.25177e+05 3.14007e+04 -9.37759e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 2.61090e+01 1.97590e-04 DD step 20848499 load imb.: force 16.5% Step Time Lambda 20848500 416970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06036e+03 1.20042e+04 3.55003e+01 6.39252e+01 -9.13459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43468e+04 -1.50746e+04 -1.25603e+05 3.16564e+04 -9.39469e+04 Temperature Pressure (bar) Constr. rmsd 3.02809e+02 -3.07128e+01 2.01293e-04 DD step 20848999 load imb.: force 23.8% Step Time Lambda 20849000 416980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12721e+03 1.24804e+04 3.44863e+01 6.03083e+01 -9.10310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47706e+04 -1.53037e+04 -1.25403e+05 3.19554e+04 -9.34475e+04 Temperature Pressure (bar) Constr. rmsd 3.05669e+02 -9.37605e+01 1.99453e-04 DD step 20849499 load imb.: force 18.6% Step Time Lambda 20849500 416990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95267e+03 1.23827e+04 4.35721e+01 6.25674e+01 -9.12035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45712e+04 -1.53414e+04 -1.25675e+05 3.12164e+04 -9.44581e+04 Temperature Pressure (bar) Constr. rmsd 2.98600e+02 -1.92168e+01 1.86145e-04 DD step 20849999 load imb.: force 21.5% Step Time Lambda 20850000 417000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14476e+03 1.22634e+04 3.46757e+01 3.25202e+01 -9.09690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47058e+04 -1.52953e+04 -1.25495e+05 3.15790e+04 -9.39158e+04 Temperature Pressure (bar) Constr. rmsd 3.02068e+02 -2.26378e+01 2.07303e-04 DD step 20850499 load imb.: force 20.5% Step Time Lambda 20850500 417010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14741e+03 1.21981e+04 3.79558e+01 3.82655e+01 -9.11831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51073e+04 -1.53524e+04 -1.26221e+05 3.09328e+04 -9.52883e+04 Temperature Pressure (bar) Constr. rmsd 2.95887e+02 6.09750e+01 1.95313e-04 DD step 20850999 load imb.: force 17.1% Step Time Lambda 20851000 417020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17350e+03 1.20337e+04 3.05923e+01 6.19256e+01 -9.08143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49214e+04 -1.52679e+04 -1.25704e+05 3.11139e+04 -9.45901e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 3.81681e+01 2.06955e-04 DD step 20851499 load imb.: force 17.5% Step Time Lambda 20851500 417030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98331e+03 1.22318e+04 1.97192e+01 6.67673e+01 -9.07602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52089e+04 -1.52320e+04 -1.25900e+05 3.08985e+04 -9.50011e+04 Temperature Pressure (bar) Constr. rmsd 2.95559e+02 7.42828e+01 2.03921e-04 DD step 20851999 load imb.: force 21.7% Step Time Lambda 20852000 417040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97335e+03 1.24042e+04 3.58493e+01 5.50607e+01 -9.09610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51674e+04 -1.53783e+04 -1.26038e+05 3.12490e+04 -9.47892e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 -2.82123e+01 1.97962e-04 DD step 20852499 load imb.: force 19.4% Step Time Lambda 20852500 417050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92635e+03 1.21731e+04 1.79994e+01 6.81144e+01 -9.10492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40461e+04 -1.51499e+04 -1.25060e+05 3.17225e+04 -9.33371e+04 Temperature Pressure (bar) Constr. rmsd 3.03441e+02 -2.92088e+01 1.95368e-04 DD step 20852999 load imb.: force 20.1% Step Time Lambda 20853000 417060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94220e+03 1.21892e+04 2.00417e+01 4.09532e+01 -9.13420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44030e+04 -1.51952e+04 -1.25748e+05 3.15954e+04 -9.41524e+04 Temperature Pressure (bar) Constr. rmsd 3.02226e+02 -1.22106e+02 1.98212e-04 DD step 20853499 load imb.: force 17.8% Step Time Lambda 20853500 417070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96682e+03 1.24746e+04 2.15310e+01 7.87103e+01 -9.03557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52304e+04 -1.53410e+04 -1.25385e+05 3.12620e+04 -9.41234e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 6.74542e+00 2.00417e-04 DD step 20853999 load imb.: force 18.4% Step Time Lambda 20854000 417080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86484e+03 1.21430e+04 3.49277e+01 5.43753e+01 -9.15879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45783e+04 -1.50671e+04 -1.26136e+05 3.13684e+04 -9.47678e+04 Temperature Pressure (bar) Constr. rmsd 3.00054e+02 8.83737e+01 1.99800e-04 DD step 20854499 load imb.: force 21.0% Step Time Lambda 20854500 417090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18549e+03 1.23085e+04 2.38828e+01 4.67395e+01 -9.07887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49125e+04 -1.54958e+04 -1.25632e+05 3.15875e+04 -9.40450e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 1.82774e+01 1.89890e-04 DD step 20854999 load imb.: force 19.1% Step Time Lambda 20855000 417100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95091e+03 1.22542e+04 2.54633e+01 6.55133e+01 -9.12177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39352e+04 -1.51141e+04 -1.24971e+05 3.12075e+04 -9.37634e+04 Temperature Pressure (bar) Constr. rmsd 2.98515e+02 -1.64605e+01 2.05950e-04 DD step 20855499 load imb.: force 18.5% Step Time Lambda 20855500 417110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15297e+03 1.22747e+04 3.23464e+01 6.56660e+01 -9.05427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46651e+04 -1.53298e+04 -1.25012e+05 3.15331e+04 -9.34789e+04 Temperature Pressure (bar) Constr. rmsd 3.01629e+02 -4.78412e+01 1.98755e-04 DD step 20855999 load imb.: force 17.9% Step Time Lambda 20856000 417120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98761e+03 1.22168e+04 2.35273e+01 3.99674e+01 -9.15286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46668e+04 -1.51809e+04 -1.26108e+05 3.10016e+04 -9.51068e+04 Temperature Pressure (bar) Constr. rmsd 2.96546e+02 -4.79008e+00 1.91331e-04 DD step 20856499 load imb.: force 19.1% Step Time Lambda 20856500 417130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00791e+03 1.22992e+04 2.91503e+01 7.01313e+01 -9.11149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52619e+04 -1.52115e+04 -1.26182e+05 3.14808e+04 -9.47012e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 -4.05076e+01 1.98062e-04 DD step 20856999 load imb.: force 19.0% Step Time Lambda 20857000 417140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07880e+03 1.20485e+04 3.40567e+01 7.31780e+01 -9.11710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50583e+04 -1.52572e+04 -1.26252e+05 3.10723e+04 -9.51798e+04 Temperature Pressure (bar) Constr. rmsd 2.97222e+02 -1.17436e+01 2.00345e-04 DD step 20857499 load imb.: force 17.2% Step Time Lambda 20857500 417150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16222e+03 1.23911e+04 2.55550e+01 8.06319e+01 -9.08231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52758e+04 -1.54258e+04 -1.25865e+05 3.13920e+04 -9.44731e+04 Temperature Pressure (bar) Constr. rmsd 3.00280e+02 4.69195e+01 2.02240e-04 DD step 20857999 load imb.: force 21.8% Step Time Lambda 20858000 417160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04661e+03 1.22608e+04 5.88874e+01 6.30074e+01 -9.13643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52898e+04 -1.53417e+04 -1.26566e+05 3.14322e+04 -9.51342e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 2.78851e+01 1.98352e-04 DD step 20858499 load imb.: force 19.6% Step Time Lambda 20858500 417170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92167e+03 1.22834e+04 2.53273e+01 6.38301e+01 -9.10009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45557e+04 -1.52738e+04 -1.25536e+05 3.07880e+04 -9.47480e+04 Temperature Pressure (bar) Constr. rmsd 2.94502e+02 2.16495e+01 1.96509e-04 DD step 20858999 load imb.: force 18.2% Step Time Lambda 20859000 417180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04855e+03 1.21227e+04 4.10843e+01 6.86850e+01 -9.11439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44414e+04 -1.52102e+04 -1.25515e+05 3.13780e+04 -9.41365e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 7.28089e+01 1.93662e-04 DD step 20859499 load imb.: force 18.5% Step Time Lambda 20859500 417190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00144e+03 1.20681e+04 3.47633e+01 6.60032e+01 -9.05915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41514e+04 -1.50634e+04 -1.24636e+05 3.10283e+04 -9.36076e+04 Temperature Pressure (bar) Constr. rmsd 2.96801e+02 -2.87430e+01 1.89318e-04 DD step 20859999 load imb.: force 18.2% Step Time Lambda 20860000 417200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06619e+03 1.21456e+04 2.20317e+01 5.71988e+01 -9.04636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48398e+04 -1.51854e+04 -1.25198e+05 3.11677e+04 -9.40300e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 2.30231e+00 2.04847e-04 DD step 20860499 load imb.: force 17.7% Step Time Lambda 20860500 417210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15003e+03 1.23785e+04 3.30575e+01 6.79920e+01 -9.16653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54361e+04 -1.53159e+04 -1.26788e+05 3.12027e+04 -9.55851e+04 Temperature Pressure (bar) Constr. rmsd 2.98469e+02 4.58554e+01 2.01479e-04 DD step 20860999 load imb.: force 18.3% Step Time Lambda 20861000 417220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07213e+03 1.20677e+04 2.75528e+01 5.02619e+01 -9.10679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43754e+04 -1.52179e+04 -1.25444e+05 3.13990e+04 -9.40446e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 -1.52547e+01 1.95151e-04 DD step 20861499 load imb.: force 19.0% Step Time Lambda 20861500 417230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40601e+03 1.21560e+04 3.51817e+01 5.81244e+01 -9.11411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49525e+04 -1.53984e+04 -1.25837e+05 3.12624e+04 -9.45743e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 -8.23677e+00 2.00584e-04 DD step 20861999 load imb.: force 20.4% Step Time Lambda 20862000 417240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07854e+03 1.23198e+04 1.84359e+01 5.68343e+01 -9.08710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54904e+04 -1.53638e+04 -1.26252e+05 3.15533e+04 -9.46983e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 -7.13376e+00 1.93887e-04 DD step 20862499 load imb.: force 17.0% Step Time Lambda 20862500 417250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09202e+03 1.23316e+04 1.98035e+01 6.63866e+01 -9.07734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50137e+04 -1.53097e+04 -1.25587e+05 3.14336e+04 -9.41534e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 -2.80623e+01 1.92201e-04 DD step 20862999 load imb.: force 23.6% Step Time Lambda 20863000 417260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02162e+03 1.22057e+04 2.65431e+01 6.05907e+01 -9.10747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44872e+04 -1.52504e+04 -1.25498e+05 3.15484e+04 -9.39493e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 6.15105e+01 1.91592e-04 DD step 20863499 load imb.: force 21.6% Step Time Lambda 20863500 417270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07072e+03 1.22046e+04 3.60826e+01 6.93595e+01 -9.11781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44953e+04 -1.51656e+04 -1.25458e+05 3.12605e+04 -9.41978e+04 Temperature Pressure (bar) Constr. rmsd 2.99022e+02 -3.97714e+01 1.92790e-04 DD step 20863999 load imb.: force 22.4% Step Time Lambda 20864000 417280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12058e+03 1.22776e+04 2.71804e+01 5.81634e+01 -9.09455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46845e+04 -1.52739e+04 -1.25420e+05 3.17411e+04 -9.36792e+04 Temperature Pressure (bar) Constr. rmsd 3.03619e+02 -2.89152e+01 1.93518e-04 DD step 20864499 load imb.: force 17.9% Step Time Lambda 20864500 417290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91716e+03 1.21757e+04 3.28577e+01 5.95884e+01 -9.01249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52821e+04 -1.52239e+04 -1.25446e+05 3.14299e+04 -9.40158e+04 Temperature Pressure (bar) Constr. rmsd 3.00642e+02 6.35417e+01 2.02865e-04 DD step 20864999 load imb.: force 21.1% Step Time Lambda 20865000 417300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04222e+03 1.22757e+04 4.05786e+01 6.24101e+01 -9.10731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49415e+04 -1.53560e+04 -1.25950e+05 3.15285e+04 -9.44211e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 8.78827e+01 2.04446e-04 DD step 20865499 load imb.: force 19.8% Step Time Lambda 20865500 417310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02928e+03 1.21805e+04 4.14124e+01 8.39092e+01 -9.07663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49028e+04 -1.50733e+04 -1.25407e+05 3.08562e+04 -9.45512e+04 Temperature Pressure (bar) Constr. rmsd 2.95154e+02 4.76227e+01 1.92398e-04 DD step 20865999 load imb.: force 18.7% Step Time Lambda 20866000 417320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99501e+03 1.21487e+04 3.09233e+01 6.19381e+01 -9.08692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50584e+04 -1.52812e+04 -1.25972e+05 3.14276e+04 -9.45446e+04 Temperature Pressure (bar) Constr. rmsd 3.00620e+02 3.67955e+01 1.89257e-04 DD step 20866499 load imb.: force 22.4% Step Time Lambda 20866500 417330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78795e+03 1.21882e+04 3.28758e+01 5.78278e+01 -9.07302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40505e+04 -1.51380e+04 -1.24852e+05 3.14644e+04 -9.33873e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 -1.06520e+02 1.92010e-04 DD step 20866999 load imb.: force 19.3% Step Time Lambda 20867000 417340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98793e+03 1.23462e+04 2.29937e+01 7.92958e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51318e+04 -1.52336e+04 -1.26213e+05 3.10458e+04 -9.51675e+04 Temperature Pressure (bar) Constr. rmsd 2.96968e+02 -5.49019e+01 1.81580e-04 DD step 20867499 load imb.: force 20.9% Step Time Lambda 20867500 417350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13179e+03 1.24082e+04 3.21214e+01 3.56742e+01 -9.10089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45306e+04 -1.53348e+04 -1.25266e+05 3.14477e+04 -9.38188e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 -8.15490e+01 1.84492e-04 DD step 20867999 load imb.: force 25.2% Step Time Lambda 20868000 417360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32972e+03 1.22942e+04 3.74501e+01 7.87867e+01 -9.13415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48828e+04 -1.53108e+04 -1.25795e+05 3.16428e+04 -9.41521e+04 Temperature Pressure (bar) Constr. rmsd 3.02679e+02 1.19388e+02 2.01898e-04 DD step 20868499 load imb.: force 23.5% Step Time Lambda 20868500 417370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13587e+03 1.22862e+04 3.74333e+01 7.78750e+01 -9.05860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43641e+04 -1.53493e+04 -1.24762e+05 3.16865e+04 -9.30755e+04 Temperature Pressure (bar) Constr. rmsd 3.03097e+02 -1.15172e+01 2.05671e-04 DD step 20868999 load imb.: force 22.7% Step Time Lambda 20869000 417380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14457e+03 1.22781e+04 3.83032e+01 4.61101e+01 -9.10742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49548e+04 -1.53327e+04 -1.25855e+05 3.08378e+04 -9.50169e+04 Temperature Pressure (bar) Constr. rmsd 2.94979e+02 1.82936e+01 1.98001e-04 DD step 20869499 load imb.: force 19.3% Step Time Lambda 20869500 417390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07560e+03 1.21125e+04 3.60541e+01 6.96635e+01 -9.10467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42696e+04 -1.51082e+04 -1.25131e+05 3.14304e+04 -9.37004e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 -5.37749e+01 1.96128e-04 DD step 20869999 load imb.: force 17.8% Step Time Lambda 20870000 417400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15063e+03 1.23556e+04 2.14692e+01 5.72282e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45374e+04 -1.52554e+04 -1.25266e+05 3.11686e+04 -9.40974e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 6.34656e+00 1.91602e-04 DD step 20870499 load imb.: force 20.8% Step Time Lambda 20870500 417410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97695e+03 1.23000e+04 2.89022e+01 6.64352e+01 -9.07928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51599e+04 -1.51676e+04 -1.25748e+05 3.14634e+04 -9.42846e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 1.70623e+01 1.88540e-04 DD step 20870999 load imb.: force 21.8% Step Time Lambda 20871000 417420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00540e+03 1.19589e+04 1.92563e+01 6.24682e+01 -9.10194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44522e+04 -1.50433e+04 -1.25469e+05 3.07445e+04 -9.47243e+04 Temperature Pressure (bar) Constr. rmsd 2.94087e+02 5.27365e+01 1.92874e-04 DD step 20871499 load imb.: force 18.7% Step Time Lambda 20871500 417430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10685e+03 1.21119e+04 1.25831e+01 6.89889e+01 -9.10903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49909e+04 -1.52025e+04 -1.25983e+05 3.11530e+04 -9.48304e+04 Temperature Pressure (bar) Constr. rmsd 2.97993e+02 -5.27494e+01 1.95869e-04 DD step 20871999 load imb.: force 19.7% Step Time Lambda 20872000 417440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18755e+03 1.19829e+04 5.50706e+01 6.74622e+01 -9.15684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43370e+04 -1.50454e+04 -1.25658e+05 3.14793e+04 -9.41785e+04 Temperature Pressure (bar) Constr. rmsd 3.01115e+02 4.81396e+01 1.99285e-04 DD step 20872499 load imb.: force 19.9% Step Time Lambda 20872500 417450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13116e+03 1.23968e+04 2.10193e+01 8.54402e+01 -9.14354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47918e+04 -1.54776e+04 -1.26070e+05 3.14911e+04 -9.45792e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 -1.09692e+01 2.03450e-04 DD step 20872999 load imb.: force 19.1% Step Time Lambda 20873000 417460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19323e+03 1.22257e+04 2.68091e+01 6.45226e+01 -9.08825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54622e+04 -1.52782e+04 -1.26113e+05 3.18288e+04 -9.42839e+04 Temperature Pressure (bar) Constr. rmsd 3.04458e+02 9.52339e+01 2.03458e-04 DD step 20873499 load imb.: force 19.1% Step Time Lambda 20873500 417470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08998e+03 1.21412e+04 3.56821e+01 9.38925e+01 -9.13069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50514e+04 -1.51940e+04 -1.26191e+05 3.13053e+04 -9.48861e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 8.13038e+01 1.92972e-04 DD step 20873999 load imb.: force 20.4% Step Time Lambda 20874000 417480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98332e+03 1.22738e+04 4.01565e+01 6.75750e+01 -9.11782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43433e+04 -1.52521e+04 -1.25409e+05 3.13633e+04 -9.40455e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 -6.05158e+01 1.82460e-04 DD step 20874499 load imb.: force 21.0% Step Time Lambda 20874500 417490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01070e+03 1.20940e+04 1.58499e+01 7.76926e+01 -9.07461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46003e+04 -1.51728e+04 -1.25321e+05 3.12432e+04 -9.40778e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 1.06876e+01 2.00290e-04 DD step 20874999 load imb.: force 19.9% Step Time Lambda 20875000 417500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09756e+03 1.22736e+04 2.11817e+01 5.26187e+01 -9.15960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53933e+04 -1.54357e+04 -1.26980e+05 3.07429e+04 -9.62371e+04 Temperature Pressure (bar) Constr. rmsd 2.94071e+02 -4.23305e+01 1.97190e-04 DD step 20875499 load imb.: force 18.8% Step Time Lambda 20875500 417510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08564e+03 1.19218e+04 3.73266e+01 6.54848e+01 -9.12722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44644e+04 -1.52574e+04 -1.25884e+05 3.07232e+04 -9.51605e+04 Temperature Pressure (bar) Constr. rmsd 2.93883e+02 7.02628e+01 1.93307e-04 DD step 20875999 load imb.: force 21.1% Step Time Lambda 20876000 417520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90873e+03 1.23835e+04 1.94896e+01 6.58734e+01 -9.06734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51405e+04 -1.53240e+04 -1.25760e+05 3.24450e+04 -9.33153e+04 Temperature Pressure (bar) Constr. rmsd 3.10353e+02 5.29423e+01 1.91012e-04 DD step 20876499 load imb.: force 19.6% Step Time Lambda 20876500 417530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05372e+03 1.24575e+04 2.98141e+01 5.91577e+01 -9.09985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50308e+04 -1.54127e+04 -1.25842e+05 3.10948e+04 -9.47470e+04 Temperature Pressure (bar) Constr. rmsd 2.97437e+02 -1.14761e+00 2.01464e-04 DD step 20876999 load imb.: force 19.9% Step Time Lambda 20877000 417540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07548e+03 1.21524e+04 2.88056e+01 7.22036e+01 -9.11687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48071e+04 -1.52151e+04 -1.25862e+05 3.13750e+04 -9.44870e+04 Temperature Pressure (bar) Constr. rmsd 3.00118e+02 -3.61631e+01 1.97657e-04 DD step 20877499 load imb.: force 20.0% Step Time Lambda 20877500 417550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11256e+03 1.23349e+04 2.81290e+01 4.96242e+01 -9.10103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48378e+04 -1.53950e+04 -1.25718e+05 3.11711e+04 -9.45469e+04 Temperature Pressure (bar) Constr. rmsd 2.98167e+02 5.70886e+01 2.04153e-04 DD step 20877999 load imb.: force 17.6% Step Time Lambda 20878000 417560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19317e+03 1.22835e+04 2.54680e+01 4.57743e+01 -9.12788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46407e+04 -1.53934e+04 -1.25765e+05 3.11381e+04 -9.46269e+04 Temperature Pressure (bar) Constr. rmsd 2.97851e+02 7.13748e+01 1.87607e-04 DD step 20878499 load imb.: force 19.3% Step Time Lambda 20878500 417570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00879e+03 1.23164e+04 2.58639e+01 8.92761e+01 -9.06411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53947e+04 -1.51763e+04 -1.25772e+05 3.09977e+04 -9.47741e+04 Temperature Pressure (bar) Constr. rmsd 2.96509e+02 4.58661e+01 1.86956e-04 DD step 20878999 load imb.: force 17.2% Step Time Lambda 20879000 417580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85001e+03 1.22023e+04 1.92484e+01 4.81039e+01 -9.13578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51792e+04 -1.52858e+04 -1.26703e+05 3.11693e+04 -9.55338e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 1.33441e+02 1.95847e-04 DD step 20879499 load imb.: force 21.2% Step Time Lambda 20879500 417590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02469e+03 1.21062e+04 2.45198e+01 7.15504e+01 -9.13159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50497e+04 -1.51135e+04 -1.26252e+05 3.15140e+04 -9.47382e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 1.84910e+01 2.02137e-04 DD step 20879999 load imb.: force 20.1% Step Time Lambda 20880000 417600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45712e+03 1.23200e+04 3.29041e+01 5.06916e+01 -9.13164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54830e+04 -1.54023e+04 -1.26341e+05 3.12564e+04 -9.50847e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 7.91709e+01 1.97608e-04 DD step 20880499 load imb.: force 17.1% Step Time Lambda 20880500 417610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31838e+03 1.21711e+04 2.93269e+01 4.10957e+01 -9.10870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48294e+04 -1.53101e+04 -1.25667e+05 3.09465e+04 -9.47201e+04 Temperature Pressure (bar) Constr. rmsd 2.96018e+02 5.74037e+01 1.86187e-04 DD step 20880999 load imb.: force 20.4% Step Time Lambda 20881000 417620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03433e+03 1.23574e+04 5.41465e+01 7.32292e+01 -9.08475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52551e+04 -1.53178e+04 -1.25901e+05 3.14861e+04 -9.44152e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 -6.33382e+01 1.94237e-04 DD step 20881499 load imb.: force 17.7% Step Time Lambda 20881500 417630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06838e+03 1.23383e+04 2.50163e+01 8.17086e+01 -9.14976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47873e+04 -1.52394e+04 -1.26011e+05 3.10758e+04 -9.49350e+04 Temperature Pressure (bar) Constr. rmsd 2.97255e+02 1.01596e+01 2.00605e-04 DD step 20881999 load imb.: force 17.8% Step Time Lambda 20882000 417640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12441e+03 1.22580e+04 1.46906e+01 7.92262e+01 -9.13892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47600e+04 -1.51998e+04 -1.25873e+05 3.12379e+04 -9.46348e+04 Temperature Pressure (bar) Constr. rmsd 2.98806e+02 6.62410e+01 2.01566e-04 DD step 20882499 load imb.: force 19.4% Step Time Lambda 20882500 417650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00797e+03 1.22104e+04 2.57191e+01 4.12220e+01 -9.12154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45688e+04 -1.52473e+04 -1.25746e+05 3.19231e+04 -9.38230e+04 Temperature Pressure (bar) Constr. rmsd 3.05360e+02 -3.38290e+01 2.09356e-04 DD step 20882999 load imb.: force 17.5% Step Time Lambda 20883000 417660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00956e+03 1.22904e+04 1.42359e+01 8.65249e+01 -9.12386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54917e+04 -1.53553e+04 -1.26685e+05 3.12453e+04 -9.54395e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 -1.57393e+01 1.90194e-04 DD step 20883499 load imb.: force 20.4% Step Time Lambda 20883500 417670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03027e+03 1.20271e+04 3.45881e+01 4.93517e+01 -9.15673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42544e+04 -1.50552e+04 -1.25736e+05 3.14288e+04 -9.43067e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 2.46709e+00 1.99414e-04 DD step 20883999 load imb.: force 20.0% Step Time Lambda 20884000 417680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29901e+03 1.21486e+04 1.85562e+01 5.20929e+01 -9.10603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49611e+04 -1.53713e+04 -1.25874e+05 3.13493e+04 -9.45251e+04 Temperature Pressure (bar) Constr. rmsd 2.99872e+02 8.90114e+01 1.91603e-04 DD step 20884499 load imb.: force 18.8% Step Time Lambda 20884500 417690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02267e+03 1.22281e+04 1.76445e+01 7.88945e+01 -9.10725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47388e+04 -1.52513e+04 -1.25715e+05 3.13696e+04 -9.43456e+04 Temperature Pressure (bar) Constr. rmsd 3.00065e+02 -8.93069e+00 1.87560e-04 DD step 20884999 load imb.: force 18.0% Step Time Lambda 20885000 417700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00294e+03 1.21861e+04 2.33810e+01 6.49504e+01 -9.09576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50506e+04 -1.54242e+04 -1.26155e+05 3.10569e+04 -9.50982e+04 Temperature Pressure (bar) Constr. rmsd 2.97074e+02 1.20926e+02 1.98245e-04 DD step 20885499 load imb.: force 22.8% Step Time Lambda 20885500 417710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90212e+03 1.22586e+04 2.17736e+01 7.25008e+01 -9.06592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53633e+04 -1.52403e+04 -1.26008e+05 3.07584e+04 -9.52494e+04 Temperature Pressure (bar) Constr. rmsd 2.94219e+02 4.48065e+01 1.93436e-04 DD step 20885999 load imb.: force 21.6% Step Time Lambda 20886000 417720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95614e+03 1.21072e+04 2.16289e+01 4.59305e+01 -9.09057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47042e+04 -1.52689e+04 -1.25748e+05 3.14222e+04 -9.43259e+04 Temperature Pressure (bar) Constr. rmsd 3.00568e+02 -6.32622e+01 1.99953e-04 DD step 20886499 load imb.: force 21.1% Step Time Lambda 20886500 417730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03208e+03 1.24143e+04 3.78240e+01 6.45293e+01 -9.14858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52153e+04 -1.53092e+04 -1.26462e+05 3.16616e+04 -9.47999e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 -2.06095e+01 1.91192e-04 DD step 20886999 load imb.: force 18.9% Step Time Lambda 20887000 417740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03947e+03 1.20961e+04 3.65765e+01 6.59573e+01 -9.10438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48483e+04 -1.51570e+04 -1.25811e+05 3.15667e+04 -9.42442e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 8.87180e+01 2.02266e-04 DD step 20887499 load imb.: force 17.8% Step Time Lambda 20887500 417750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17044e+03 1.22272e+04 2.93949e+01 7.42280e+01 -9.09434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48985e+04 -1.54320e+04 -1.25773e+05 3.14457e+04 -9.43270e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 5.85574e+01 1.92718e-04 DD step 20887999 load imb.: force 19.8% Step Time Lambda 20888000 417760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06271e+03 1.24219e+04 2.33302e+01 7.06965e+01 -9.09985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54002e+04 -1.53774e+04 -1.26198e+05 3.11583e+04 -9.50392e+04 Temperature Pressure (bar) Constr. rmsd 2.98044e+02 6.78908e+01 1.99098e-04 DD step 20888499 load imb.: force 17.6% Step Time Lambda 20888500 417770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97668e+03 1.19467e+04 2.58903e+01 5.85172e+01 -9.12595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41394e+04 -1.49449e+04 -1.25336e+05 3.18835e+04 -9.34525e+04 Temperature Pressure (bar) Constr. rmsd 3.04981e+02 6.71563e+01 1.94246e-04 DD step 20888999 load imb.: force 18.3% Step Time Lambda 20889000 417780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87715e+03 1.22559e+04 1.94368e+01 4.84378e+01 -9.17877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48876e+04 -1.52360e+04 -1.26710e+05 3.13551e+04 -9.53552e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 2.00110e+01 2.08317e-04 DD step 20889499 load imb.: force 19.2% Step Time Lambda 20889500 417790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91266e+03 1.23096e+04 2.37593e+01 4.87249e+01 -9.13934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50215e+04 -1.52040e+04 -1.26324e+05 3.14308e+04 -9.48933e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 -2.96855e+01 1.97071e-04 DD step 20889999 load imb.: force 20.9% Step Time Lambda 20890000 417800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92822e+03 1.21147e+04 2.08409e+01 6.54875e+01 -9.20112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38138e+04 -1.51791e+04 -1.25875e+05 3.08811e+04 -9.49938e+04 Temperature Pressure (bar) Constr. rmsd 2.95392e+02 -3.06176e+01 1.85605e-04 DD step 20890499 load imb.: force 20.4% Step Time Lambda 20890500 417810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03671e+03 1.21252e+04 2.35505e+01 6.09556e+01 -9.10533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44155e+04 -1.52432e+04 -1.25466e+05 3.09681e+04 -9.44975e+04 Temperature Pressure (bar) Constr. rmsd 2.96225e+02 6.53186e+00 1.89549e-04 DD step 20890999 load imb.: force 20.4% Step Time Lambda 20891000 417820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23291e+03 1.24382e+04 2.02839e+01 6.22849e+01 -9.19883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53183e+04 -1.54057e+04 -1.26959e+05 3.16023e+04 -9.53564e+04 Temperature Pressure (bar) Constr. rmsd 3.02291e+02 -5.72342e+00 2.00481e-04 DD step 20891499 load imb.: force 19.3% Step Time Lambda 20891500 417830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23853e+03 1.22579e+04 3.51796e+01 5.79807e+01 -9.20256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47329e+04 -1.53674e+04 -1.26536e+05 3.16616e+04 -9.48746e+04 Temperature Pressure (bar) Constr. rmsd 3.02858e+02 -5.60370e+00 2.04509e-04 DD step 20891999 load imb.: force 17.5% Step Time Lambda 20892000 417840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07662e+03 1.21426e+04 2.93817e+01 5.50710e+01 -9.13054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45977e+04 -1.52640e+04 -1.25863e+05 3.12854e+04 -9.45780e+04 Temperature Pressure (bar) Constr. rmsd 2.99260e+02 -1.30522e+02 1.83934e-04 DD step 20892499 load imb.: force 17.0% Step Time Lambda 20892500 417850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22144e+03 1.21613e+04 2.03760e+01 4.50779e+01 -9.16173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46607e+04 -1.54476e+04 -1.26277e+05 3.14068e+04 -9.48707e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 -3.14691e+01 1.96267e-04 DD step 20892999 load imb.: force 19.1% Step Time Lambda 20893000 417860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24687e+03 1.20192e+04 3.51943e+01 4.84949e+01 -9.13233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43212e+04 -1.52950e+04 -1.25590e+05 3.08995e+04 -9.46903e+04 Temperature Pressure (bar) Constr. rmsd 2.95569e+02 -6.40097e+01 1.89811e-04 DD step 20893499 load imb.: force 21.5% Step Time Lambda 20893500 417870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08968e+03 1.19869e+04 1.60702e+01 6.68110e+01 -9.14991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45638e+04 -1.51561e+04 -1.26059e+05 3.17567e+04 -9.43027e+04 Temperature Pressure (bar) Constr. rmsd 3.03768e+02 1.17799e+01 2.00524e-04 DD step 20893999 load imb.: force 19.2% Step Time Lambda 20894000 417880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06480e+03 1.22175e+04 3.07812e+01 6.64061e+01 -9.13438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45540e+04 -1.51215e+04 -1.25640e+05 3.09635e+04 -9.46764e+04 Temperature Pressure (bar) Constr. rmsd 2.96181e+02 -3.35571e+00 1.83191e-04 DD step 20894499 load imb.: force 19.6% Step Time Lambda 20894500 417890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05757e+03 1.22245e+04 3.73157e+01 6.13247e+01 -9.18546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46438e+04 -1.53240e+04 -1.26442e+05 3.10343e+04 -9.54074e+04 Temperature Pressure (bar) Constr. rmsd 2.96858e+02 -1.02841e+02 2.00003e-04 DD step 20894999 load imb.: force 19.2% Step Time Lambda 20895000 417900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87978e+03 1.20815e+04 2.56502e+01 5.00709e+01 -9.12496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50183e+04 -1.50694e+04 -1.26300e+05 3.09550e+04 -9.53453e+04 Temperature Pressure (bar) Constr. rmsd 2.96100e+02 5.96186e+01 1.91054e-04 DD step 20895499 load imb.: force 18.0% Step Time Lambda 20895500 417910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13324e+03 1.23231e+04 4.47907e+01 4.88360e+01 -9.13548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54553e+04 -1.54138e+04 -1.26674e+05 3.14195e+04 -9.52545e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 8.70079e+01 1.96820e-04 DD step 20895999 load imb.: force 19.9% Step Time Lambda 20896000 417920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13684e+03 1.21735e+04 3.46909e+01 7.14919e+01 -9.14820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45016e+04 -1.53108e+04 -1.25878e+05 3.12879e+04 -9.45900e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 4.30958e+00 2.02605e-04 DD step 20896499 load imb.: force 19.2% Step Time Lambda 20896500 417930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06703e+03 1.20087e+04 3.47538e+01 8.63051e+01 -9.12249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45512e+04 -1.51134e+04 -1.25693e+05 3.14545e+04 -9.42381e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 -1.07362e+02 2.00184e-04 DD step 20896999 load imb.: force 19.7% Step Time Lambda 20897000 417940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17568e+03 1.19860e+04 3.15276e+01 5.32153e+01 -9.18209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39201e+04 -1.53199e+04 -1.25814e+05 3.13958e+04 -9.44186e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 -7.43676e+01 2.06212e-04 DD step 20897499 load imb.: force 18.1% Step Time Lambda 20897500 417950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21502e+03 1.22001e+04 4.38234e+01 6.66402e+01 -9.13474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52747e+04 -1.54000e+04 -1.26496e+05 3.18925e+04 -9.46040e+04 Temperature Pressure (bar) Constr. rmsd 3.05067e+02 1.00748e+02 2.05323e-04 DD step 20897999 load imb.: force 20.9% Step Time Lambda 20898000 417960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14829e+03 1.21787e+04 3.57228e+01 5.58154e+01 -9.08966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49801e+04 -1.53714e+04 -1.25830e+05 3.17380e+04 -9.40916e+04 Temperature Pressure (bar) Constr. rmsd 3.03590e+02 1.52161e+01 1.92464e-04 DD step 20898499 load imb.: force 17.5% Step Time Lambda 20898500 417970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13932e+03 1.21686e+04 3.72454e+01 5.10084e+01 -9.11842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53151e+04 -1.53355e+04 -1.26439e+05 3.13187e+04 -9.51200e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 1.62078e+00 2.00488e-04 DD step 20898999 load imb.: force 19.6% Step Time Lambda 20899000 417980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02645e+03 1.22083e+04 2.14067e+01 5.70109e+01 -9.11384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45002e+04 -1.51161e+04 -1.25442e+05 3.12656e+04 -9.41759e+04 Temperature Pressure (bar) Constr. rmsd 2.99070e+02 -2.77258e+01 1.99627e-04 DD step 20899499 load imb.: force 21.6% Step Time Lambda 20899500 417990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04943e+03 1.23491e+04 4.06548e+01 7.22122e+01 -9.16923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51197e+04 -1.52214e+04 -1.26522e+05 3.12333e+04 -9.52886e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 1.00350e+02 1.94952e-04 DD step 20899999 load imb.: force 19.0% Step Time Lambda 20900000 418000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89342e+03 1.23291e+04 2.87066e+01 6.03025e+01 -9.14355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49221e+04 -1.53216e+04 -1.26368e+05 3.14572e+04 -9.49105e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 1.06047e+01 1.97853e-04 DD step 20900499 load imb.: force 16.9% Step Time Lambda 20900500 418010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03597e+03 1.23458e+04 3.35839e+01 5.91353e+01 -9.10878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49959e+04 -1.52508e+04 -1.25860e+05 3.11729e+04 -9.46872e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 2.51129e+01 1.85856e-04 DD step 20900999 load imb.: force 20.9% Step Time Lambda 20901000 418020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14562e+03 1.21159e+04 2.20797e+01 4.40168e+01 -9.14168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47149e+04 -1.52631e+04 -1.26067e+05 3.11450e+04 -9.49223e+04 Temperature Pressure (bar) Constr. rmsd 2.97917e+02 1.29389e+00 2.04101e-04 DD step 20901499 load imb.: force 18.7% Step Time Lambda 20901500 418030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10152e+03 1.20542e+04 2.44231e+01 6.60176e+01 -9.15153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41600e+04 -1.52723e+04 -1.25701e+05 3.15720e+04 -9.41293e+04 Temperature Pressure (bar) Constr. rmsd 3.02002e+02 1.46972e+00 1.95463e-04 DD step 20901999 load imb.: force 17.3% Step Time Lambda 20902000 418040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10949e+03 1.20861e+04 3.37611e+01 6.53982e+01 -9.16075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50184e+04 -1.53877e+04 -1.26719e+05 3.15458e+04 -9.51731e+04 Temperature Pressure (bar) Constr. rmsd 3.01751e+02 6.90793e+00 1.87190e-04 DD step 20902499 load imb.: force 21.9% Step Time Lambda 20902500 418050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01311e+03 1.23164e+04 3.27553e+01 5.10724e+01 -9.14088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46372e+04 -1.53923e+04 -1.26025e+05 3.12705e+04 -9.47545e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 -1.92970e+01 1.89908e-04 DD step 20902999 load imb.: force 19.8% Step Time Lambda 20903000 418060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06916e+03 1.23276e+04 2.24253e+01 6.39089e+01 -9.13558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49419e+04 -1.53424e+04 -1.26157e+05 3.15147e+04 -9.46423e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 -7.71472e+00 1.93866e-04 DD step 20903499 load imb.: force 20.2% Step Time Lambda 20903500 418070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06682e+03 1.25008e+04 3.38844e+01 5.30407e+01 -9.12514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50464e+04 -1.54128e+04 -1.26056e+05 3.10599e+04 -9.49961e+04 Temperature Pressure (bar) Constr. rmsd 2.97103e+02 3.45804e+01 2.05322e-04 DD step 20903999 load imb.: force 19.3% Step Time Lambda 20904000 418080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97297e+03 1.22379e+04 2.97849e+01 4.85061e+01 -9.08452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47778e+04 -1.52706e+04 -1.25604e+05 3.17214e+04 -9.38830e+04 Temperature Pressure (bar) Constr. rmsd 3.03431e+02 -4.80141e+01 2.03426e-04 DD step 20904499 load imb.: force 21.4% Step Time Lambda 20904500 418090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01581e+03 1.22980e+04 2.80922e+01 4.25474e+01 -9.14201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51265e+04 -1.53448e+04 -1.26507e+05 3.10152e+04 -9.54917e+04 Temperature Pressure (bar) Constr. rmsd 2.96675e+02 1.49802e+01 1.87344e-04 DD step 20904999 load imb.: force 16.8% Step Time Lambda 20905000 418100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03123e+03 1.24083e+04 2.97409e+01 5.83698e+01 -9.14553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51142e+04 -1.54514e+04 -1.26493e+05 3.13292e+04 -9.51641e+04 Temperature Pressure (bar) Constr. rmsd 2.99679e+02 2.60856e+01 2.01399e-04 DD step 20905499 load imb.: force 17.4% Step Time Lambda 20905500 418110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10636e+03 1.22407e+04 2.87993e+01 4.86469e+01 -9.08925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47684e+04 -1.52340e+04 -1.25470e+05 3.18032e+04 -9.36672e+04 Temperature Pressure (bar) Constr. rmsd 3.04213e+02 3.71750e+01 2.08467e-04 DD step 20905999 load imb.: force 17.8% Step Time Lambda 20906000 418120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10103e+03 1.21474e+04 3.32600e+01 5.71309e+01 -9.12600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49693e+04 -1.51300e+04 -1.26021e+05 3.16641e+04 -9.43564e+04 Temperature Pressure (bar) Constr. rmsd 3.02883e+02 6.01668e+01 2.05762e-04 DD step 20906499 load imb.: force 18.8% Step Time Lambda 20906500 418130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10258e+03 1.21651e+04 2.67246e+01 6.78706e+01 -9.05169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48061e+04 -1.53554e+04 -1.25316e+05 3.11729e+04 -9.41432e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 7.35329e+01 1.89584e-04 DD step 20906999 load imb.: force 21.1% Step Time Lambda 20907000 418140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91315e+03 1.21963e+04 2.82888e+01 5.25501e+01 -9.04083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52233e+04 -1.51285e+04 -1.25570e+05 3.11861e+04 -9.43837e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 9.49238e+01 1.84168e-04 DD step 20907499 load imb.: force 20.8% Step Time Lambda 20907500 418150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06984e+03 1.22291e+04 2.75632e+01 9.66454e+01 -9.13668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52805e+04 -1.52004e+04 -1.26425e+05 3.15330e+04 -9.48915e+04 Temperature Pressure (bar) Constr. rmsd 3.01628e+02 6.52899e+01 1.93716e-04 DD step 20907999 load imb.: force 17.4% Step Time Lambda 20908000 418160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98982e+03 1.21893e+04 3.40285e+01 3.36541e+01 -9.02792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49802e+04 -1.53042e+04 -1.25317e+05 3.16415e+04 -9.36754e+04 Temperature Pressure (bar) Constr. rmsd 3.02666e+02 1.94560e+01 1.93706e-04 DD step 20908499 load imb.: force 19.2% Step Time Lambda 20908500 418170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20536e+03 1.23668e+04 3.14017e+01 6.83867e+01 -9.13059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51842e+04 -1.54505e+04 -1.26269e+05 3.11097e+04 -9.51590e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 2.44924e+01 1.96110e-04 DD step 20908999 load imb.: force 20.6% Step Time Lambda 20909000 418180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99758e+03 1.21427e+04 2.82849e+01 6.16752e+01 -9.09553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52105e+04 -1.52733e+04 -1.26209e+05 3.14283e+04 -9.47805e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 8.65299e+00 1.95893e-04 DD step 20909499 load imb.: force 17.8% Step Time Lambda 20909500 418190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10165e+03 1.21991e+04 2.68011e+01 5.27075e+01 -9.14364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48818e+04 -1.52930e+04 -1.26231e+05 3.16067e+04 -9.46242e+04 Temperature Pressure (bar) Constr. rmsd 3.02333e+02 2.59665e+00 1.97172e-04 DD step 20909999 load imb.: force 21.6% Step Time Lambda 20910000 418200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19298e+03 1.21261e+04 2.34793e+01 6.54796e+01 -9.09955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50666e+04 -1.52031e+04 -1.25857e+05 3.14625e+04 -9.43946e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 7.97969e+01 2.00190e-04 DD step 20910499 load imb.: force 20.3% Step Time Lambda 20910500 418210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97072e+03 1.22839e+04 3.04790e+01 9.23148e+01 -9.10892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48350e+04 -1.51498e+04 -1.25697e+05 3.14657e+04 -9.42309e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 3.27496e+01 1.88337e-04 DD step 20910999 load imb.: force 20.6% Step Time Lambda 20911000 418220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92741e+03 1.21977e+04 3.19710e+01 6.79885e+01 -9.14314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47232e+04 -1.50961e+04 -1.26026e+05 3.10478e+04 -9.49778e+04 Temperature Pressure (bar) Constr. rmsd 2.96987e+02 -4.94126e+01 1.95897e-04 DD step 20911499 load imb.: force 19.2% Step Time Lambda 20911500 418230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15668e+03 1.25504e+04 3.18760e+01 6.81898e+01 -9.10922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52996e+04 -1.54410e+04 -1.26026e+05 3.13181e+04 -9.47076e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 -1.00058e+02 1.97278e-04 DD step 20911999 load imb.: force 18.5% Step Time Lambda 20912000 418240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87914e+03 1.24063e+04 2.43118e+01 5.61664e+01 -9.13439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50809e+04 -1.52563e+04 -1.26315e+05 3.13154e+04 -9.49998e+04 Temperature Pressure (bar) Constr. rmsd 2.99547e+02 -5.57175e+01 1.96257e-04 DD step 20912499 load imb.: force 18.5% Step Time Lambda 20912500 418250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06029e+03 1.23052e+04 2.46135e+01 6.46364e+01 -9.17822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42905e+04 -1.51644e+04 -1.25782e+05 3.13534e+04 -9.44290e+04 Temperature Pressure (bar) Constr. rmsd 2.99911e+02 -2.12379e+01 1.90412e-04 DD step 20912999 load imb.: force 18.9% Step Time Lambda 20913000 418260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05928e+03 1.24694e+04 2.23720e+01 4.91982e+01 -9.04051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53424e+04 -1.53739e+04 -1.25521e+05 3.13651e+04 -9.41560e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 4.98574e+01 1.92045e-04 DD step 20913499 load imb.: force 19.8% Step Time Lambda 20913500 418270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94012e+03 1.23002e+04 3.53016e+01 5.64089e+01 -9.08840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50001e+04 -1.52578e+04 -1.25810e+05 3.12160e+04 -9.45938e+04 Temperature Pressure (bar) Constr. rmsd 2.98596e+02 5.52610e+01 2.00704e-04 DD step 20913999 load imb.: force 22.7% Step Time Lambda 20914000 418280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99787e+03 1.23448e+04 2.31938e+01 5.68830e+01 -9.11970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51485e+04 -1.53475e+04 -1.26270e+05 3.12043e+04 -9.50659e+04 Temperature Pressure (bar) Constr. rmsd 2.98484e+02 4.93962e+01 1.99051e-04 DD step 20914499 load imb.: force 21.5% Step Time Lambda 20914500 418290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13660e+03 1.23521e+04 1.94011e+01 4.72487e+01 -9.10522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50321e+04 -1.53334e+04 -1.25862e+05 3.07569e+04 -9.51054e+04 Temperature Pressure (bar) Constr. rmsd 2.94205e+02 -3.23752e+01 1.78571e-04 DD step 20914999 load imb.: force 16.9% Step Time Lambda 20915000 418300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09519e+03 1.20538e+04 4.36036e+01 6.31067e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44394e+04 -1.50760e+04 -1.25493e+05 3.13970e+04 -9.40964e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 -4.56005e+01 1.97736e-04 DD step 20915499 load imb.: force 18.4% Step Time Lambda 20915500 418310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19544e+03 1.21333e+04 2.98431e+01 5.68856e+01 -9.13758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43266e+04 -1.51296e+04 -1.25417e+05 3.10528e+04 -9.43638e+04 Temperature Pressure (bar) Constr. rmsd 2.97035e+02 -5.98868e+01 1.94094e-04 DD step 20915999 load imb.: force 21.0% Step Time Lambda 20916000 418320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12114e+03 1.22435e+04 3.28190e+01 6.12663e+01 -9.09658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44214e+04 -1.52634e+04 -1.25192e+05 3.15147e+04 -9.36771e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 -1.29607e+02 1.90784e-04 DD step 20916499 load imb.: force 16.5% Step Time Lambda 20916500 418330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11080e+03 1.20728e+04 3.55293e+01 5.70810e+01 -9.11563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49056e+04 -1.51933e+04 -1.25979e+05 3.13167e+04 -9.46622e+04 Temperature Pressure (bar) Constr. rmsd 2.99560e+02 -4.07191e+01 2.02848e-04 DD step 20916999 load imb.: force 17.8% Step Time Lambda 20917000 418340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27708e+03 1.23815e+04 2.39626e+01 6.35732e+01 -9.17337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45348e+04 -1.53728e+04 -1.25895e+05 3.10327e+04 -9.48625e+04 Temperature Pressure (bar) Constr. rmsd 2.96843e+02 -1.26768e+02 1.99859e-04 DD step 20917499 load imb.: force 20.8% Step Time Lambda 20917500 418350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19196e+03 1.22593e+04 2.41273e+01 7.53343e+01 -9.16844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46821e+04 -1.54014e+04 -1.26217e+05 3.08157e+04 -9.54014e+04 Temperature Pressure (bar) Constr. rmsd 2.94767e+02 -1.04687e+02 1.76216e-04 DD step 20917999 load imb.: force 22.8% Step Time Lambda 20918000 418360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96756e+03 1.25438e+04 2.76925e+01 4.69016e+01 -9.17861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50204e+04 -1.52934e+04 -1.26514e+05 3.11623e+04 -9.53518e+04 Temperature Pressure (bar) Constr. rmsd 2.98082e+02 -6.64050e+01 2.03290e-04 DD step 20918499 load imb.: force 18.2% Step Time Lambda 20918500 418370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15239e+03 1.22452e+04 2.15373e+01 8.00280e+01 -9.13772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44879e+04 -1.54008e+04 -1.25767e+05 3.13296e+04 -9.44371e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 -1.00099e+02 2.02474e-04 DD step 20918999 load imb.: force 19.2% Step Time Lambda 20919000 418380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15213e+03 1.21735e+04 3.37087e+01 3.11646e+01 -9.12186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49362e+04 -1.51079e+04 -1.25872e+05 3.14377e+04 -9.44345e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 1.29180e+01 1.91308e-04 DD step 20919499 load imb.: force 19.2% Step Time Lambda 20919500 418390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98729e+03 1.23587e+04 2.63908e+01 7.67917e+01 -9.13347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45896e+04 -1.52753e+04 -1.25750e+05 3.17293e+04 -9.40211e+04 Temperature Pressure (bar) Constr. rmsd 3.03507e+02 -2.68583e+01 1.95099e-04 DD step 20919999 load imb.: force 18.1% Step Time Lambda 20920000 418400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07676e+03 1.23295e+04 3.18088e+01 6.52585e+01 -9.12345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49310e+04 -1.52299e+04 -1.25892e+05 3.17993e+04 -9.40928e+04 Temperature Pressure (bar) Constr. rmsd 3.04176e+02 6.54849e+01 1.96160e-04 DD step 20920499 load imb.: force 17.8% Step Time Lambda 20920500 418410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20125e+03 1.20620e+04 4.64521e+01 6.92376e+01 -9.18946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43029e+04 -1.51701e+04 -1.25989e+05 3.16770e+04 -9.43116e+04 Temperature Pressure (bar) Constr. rmsd 3.03006e+02 1.40678e+01 1.91096e-04 DD step 20920999 load imb.: force 17.6% Step Time Lambda 20921000 418420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26213e+03 1.23634e+04 4.67214e+01 6.85596e+01 -9.10839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54996e+04 -1.54310e+04 -1.26274e+05 3.17632e+04 -9.45104e+04 Temperature Pressure (bar) Constr. rmsd 3.03831e+02 1.44928e+01 1.99874e-04 DD step 20921499 load imb.: force 17.6% Step Time Lambda 20921500 418430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19994e+03 1.23122e+04 3.78936e+01 5.87343e+01 -9.14594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45947e+04 -1.53377e+04 -1.25783e+05 3.14061e+04 -9.43768e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 1.67245e+02 1.96651e-04 DD step 20921999 load imb.: force 18.9% Step Time Lambda 20922000 418440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16594e+03 1.22265e+04 1.91429e+01 5.42529e+01 -9.07964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51184e+04 -1.53169e+04 -1.25766e+05 3.12067e+04 -9.45592e+04 Temperature Pressure (bar) Constr. rmsd 2.98507e+02 1.21289e+01 2.09500e-04 DD step 20922499 load imb.: force 20.1% Step Time Lambda 20922500 418450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03169e+03 1.22144e+04 3.75471e+01 4.88966e+01 -9.08577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45879e+04 -1.52264e+04 -1.25340e+05 3.13674e+04 -9.39721e+04 Temperature Pressure (bar) Constr. rmsd 3.00044e+02 5.45198e+01 1.93652e-04 DD step 20922999 load imb.: force 18.6% Step Time Lambda 20923000 418460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00516e+03 1.21747e+04 2.47599e+01 8.37333e+01 -9.15982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47931e+04 -1.52251e+04 -1.26328e+05 3.16380e+04 -9.46900e+04 Temperature Pressure (bar) Constr. rmsd 3.02633e+02 1.49205e+01 2.04736e-04 DD step 20923499 load imb.: force 18.9% Step Time Lambda 20923500 418470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98668e+03 1.22559e+04 2.90695e+01 6.93793e+01 -9.11455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46823e+04 -1.52196e+04 -1.25706e+05 3.08789e+04 -9.48276e+04 Temperature Pressure (bar) Constr. rmsd 2.95371e+02 1.32173e+02 1.97227e-04 DD step 20923999 load imb.: force 19.6% Step Time Lambda 20924000 418480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42331e+03 1.25256e+04 2.41456e+01 5.60663e+01 -9.15579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53099e+04 -1.55517e+04 -1.26390e+05 3.12090e+04 -9.51814e+04 Temperature Pressure (bar) Constr. rmsd 2.98529e+02 1.01250e+01 1.98269e-04 DD step 20924499 load imb.: force 20.9% Step Time Lambda 20924500 418490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01369e+03 1.21555e+04 2.89054e+01 7.52374e+01 -9.16322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44921e+04 -1.51276e+04 -1.25979e+05 3.12868e+04 -9.46918e+04 Temperature Pressure (bar) Constr. rmsd 2.99274e+02 5.35829e+01 1.97158e-04 DD step 20924999 load imb.: force 19.7% Step Time Lambda 20925000 418500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93034e+03 1.24925e+04 2.63300e+01 6.62268e+01 -9.15259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49195e+04 -1.54201e+04 -1.26350e+05 3.13566e+04 -9.49936e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 -2.41650e+01 1.91251e-04 DD step 20925499 load imb.: force 21.9% Step Time Lambda 20925500 418510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15281e+03 1.23329e+04 3.15374e+01 5.13804e+01 -9.13413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49348e+04 -1.53443e+04 -1.26052e+05 3.07438e+04 -9.53080e+04 Temperature Pressure (bar) Constr. rmsd 2.94079e+02 8.76808e+01 1.88928e-04 DD step 20925999 load imb.: force 20.8% Step Time Lambda 20926000 418520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14766e+03 1.23199e+04 3.34650e+01 4.16250e+01 -9.17286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47555e+04 -1.54507e+04 -1.26392e+05 3.11749e+04 -9.52172e+04 Temperature Pressure (bar) Constr. rmsd 2.98203e+02 1.14904e+01 1.96788e-04 DD step 20926499 load imb.: force 18.7% Step Time Lambda 20926500 418530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26783e+03 1.22207e+04 1.63469e+01 3.90746e+01 -9.08145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49533e+04 -1.54021e+04 -1.25626e+05 3.14625e+04 -9.41634e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 -2.52947e+01 1.99399e-04 DD step 20926999 load imb.: force 17.2% Step Time Lambda 20927000 418540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16826e+03 1.22728e+04 3.35426e+01 6.18040e+01 -9.09595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47603e+04 -1.51881e+04 -1.25371e+05 3.12755e+04 -9.40960e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 2.61062e+00 1.91060e-04 DD step 20927499 load imb.: force 19.3% Step Time Lambda 20927500 418550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22136e+03 1.22175e+04 3.39204e+01 6.03012e+01 -9.12415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50029e+04 -1.53403e+04 -1.26052e+05 3.13638e+04 -9.46879e+04 Temperature Pressure (bar) Constr. rmsd 3.00010e+02 -9.11756e+01 1.80693e-04 DD step 20927999 load imb.: force 20.5% Step Time Lambda 20928000 418560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97853e+03 1.21769e+04 2.36715e+01 8.18440e+01 -9.08445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49853e+04 -1.52831e+04 -1.25852e+05 3.11525e+04 -9.46994e+04 Temperature Pressure (bar) Constr. rmsd 2.97989e+02 -7.59862e+01 1.92287e-04 DD step 20928499 load imb.: force 23.0% Step Time Lambda 20928500 418570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93842e+03 1.23157e+04 2.35997e+01 4.69365e+01 -9.17036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47229e+04 -1.52952e+04 -1.26397e+05 3.13211e+04 -9.50759e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 3.51244e+01 1.91937e-04 DD step 20928999 load imb.: force 20.9% Step Time Lambda 20929000 418580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88489e+03 1.23915e+04 3.11633e+01 8.18137e+01 -9.15011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48307e+04 -1.51745e+04 -1.26117e+05 3.17190e+04 -9.43980e+04 Temperature Pressure (bar) Constr. rmsd 3.03407e+02 -7.63707e+00 2.05653e-04 DD step 20929499 load imb.: force 20.1% Step Time Lambda 20929500 418590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93086e+03 1.21131e+04 3.54764e+01 7.33911e+01 -9.15284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44401e+04 -1.51439e+04 -1.25960e+05 3.15119e+04 -9.44477e+04 Temperature Pressure (bar) Constr. rmsd 3.01427e+02 1.62780e+02 2.06711e-04 DD step 20929999 load imb.: force 19.7% Step Time Lambda 20930000 418600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92438e+03 1.20564e+04 3.14228e+01 8.10683e+01 -9.08133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46846e+04 -1.49970e+04 -1.25402e+05 3.14593e+04 -9.39424e+04 Temperature Pressure (bar) Constr. rmsd 3.00924e+02 5.43532e+01 1.95205e-04 DD step 20930499 load imb.: force 18.5% Step Time Lambda 20930500 418610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10087e+03 1.21466e+04 3.72610e+01 6.89478e+01 -9.04862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44565e+04 -1.53153e+04 -1.24904e+05 3.13066e+04 -9.35976e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 -4.44005e+01 1.99752e-04 DD step 20930999 load imb.: force 20.5% Step Time Lambda 20931000 418620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01645e+03 1.23898e+04 3.64242e+01 4.71983e+01 -9.17352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46020e+04 -1.51928e+04 -1.26040e+05 3.16791e+04 -9.43611e+04 Temperature Pressure (bar) Constr. rmsd 3.03026e+02 -5.68903e+01 1.99387e-04 DD step 20931499 load imb.: force 19.6% Step Time Lambda 20931500 418630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17578e+03 1.23316e+04 3.11752e+01 5.56583e+01 -9.08750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50320e+04 -1.52690e+04 -1.25582e+05 3.16841e+04 -9.38978e+04 Temperature Pressure (bar) Constr. rmsd 3.03074e+02 7.50818e+00 1.95156e-04 DD step 20931999 load imb.: force 19.0% Step Time Lambda 20932000 418640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98857e+03 1.23166e+04 3.72240e+01 7.31520e+01 -9.08088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46974e+04 -1.51665e+04 -1.25257e+05 3.15050e+04 -9.37521e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 2.21494e+00 1.98911e-04 DD step 20932499 load imb.: force 20.5% Step Time Lambda 20932500 418650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16707e+03 1.23990e+04 2.22982e+01 4.68975e+01 -9.13231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53727e+04 -1.53787e+04 -1.26439e+05 3.13957e+04 -9.50435e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 -2.74355e+01 1.90416e-04 DD step 20932999 load imb.: force 19.5% Step Time Lambda 20933000 418660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11317e+03 1.21994e+04 2.99524e+01 6.95443e+01 -9.11477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49324e+04 -1.52226e+04 -1.25891e+05 3.15996e+04 -9.42910e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 1.30160e+02 2.07282e-04 DD step 20933499 load imb.: force 18.7% Step Time Lambda 20933500 418670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09519e+03 1.21505e+04 2.70489e+01 4.95742e+01 -9.10522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47543e+04 -1.52590e+04 -1.25743e+05 3.14093e+04 -9.43340e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 -2.33465e+00 2.08078e-04 DD step 20933999 load imb.: force 21.6% Step Time Lambda 20934000 418680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06356e+03 1.23910e+04 2.30321e+01 5.47256e+01 -9.15202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49812e+04 -1.53423e+04 -1.26311e+05 3.12912e+04 -9.50202e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 -6.24164e+01 1.95334e-04 DD step 20934499 load imb.: force 17.8% Step Time Lambda 20934500 418690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09318e+03 1.22954e+04 4.35143e+01 6.31295e+01 -9.10182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50795e+04 -1.52684e+04 -1.25871e+05 3.09380e+04 -9.49329e+04 Temperature Pressure (bar) Constr. rmsd 2.95937e+02 1.40539e+01 1.85721e-04 DD step 20934999 load imb.: force 19.9% Step Time Lambda 20935000 418700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04972e+03 1.22034e+04 2.47421e+01 5.80243e+01 -9.16436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56173e+04 -1.52216e+04 -1.27147e+05 3.14597e+04 -9.56869e+04 Temperature Pressure (bar) Constr. rmsd 3.00927e+02 3.23870e+01 2.01099e-04 DD step 20935499 load imb.: force 20.2% Step Time Lambda 20935500 418710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03634e+03 1.22353e+04 3.11339e+01 5.10243e+01 -9.13529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47512e+04 -1.52033e+04 -1.25954e+05 3.15213e+04 -9.44323e+04 Temperature Pressure (bar) Constr. rmsd 3.01516e+02 8.48262e+01 2.01150e-04 DD step 20935999 load imb.: force 18.3% Step Time Lambda 20936000 418720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02792e+03 1.21921e+04 2.54092e+01 5.94530e+01 -9.15313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42821e+04 -1.51870e+04 -1.25696e+05 3.14899e+04 -9.42056e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 -2.82310e+01 1.97125e-04 DD step 20936499 load imb.: force 17.6% Step Time Lambda 20936500 418730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05409e+03 1.23436e+04 2.21602e+01 6.06823e+01 -9.13678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53304e+04 -1.53335e+04 -1.26551e+05 3.15832e+04 -9.49680e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 1.60759e+01 2.00949e-04 DD step 20936999 load imb.: force 21.1% Step Time Lambda 20937000 418740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13316e+03 1.20769e+04 1.90001e+01 3.09245e+01 -9.13838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46748e+04 -1.51896e+04 -1.25988e+05 3.16980e+04 -9.42902e+04 Temperature Pressure (bar) Constr. rmsd 3.03207e+02 8.93151e+01 2.08463e-04 DD step 20937499 load imb.: force 23.7% Step Time Lambda 20937500 418750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89794e+03 1.22255e+04 3.25215e+01 6.28287e+01 -9.15969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47297e+04 -1.51648e+04 -1.26273e+05 3.15896e+04 -9.46830e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 4.27675e+01 1.98176e-04 DD step 20937999 load imb.: force 22.6% Step Time Lambda 20938000 418760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96757e+03 1.22817e+04 4.61852e+01 8.16152e+01 -9.11199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52550e+04 -1.51687e+04 -1.26167e+05 3.11003e+04 -9.50663e+04 Temperature Pressure (bar) Constr. rmsd 2.97489e+02 5.31841e+01 1.93605e-04 DD step 20938499 load imb.: force 17.2% Step Time Lambda 20938500 418770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06862e+03 1.22120e+04 2.97577e+01 4.60311e+01 -9.11765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47580e+04 -1.52522e+04 -1.25830e+05 3.15572e+04 -9.42731e+04 Temperature Pressure (bar) Constr. rmsd 3.01860e+02 -4.08573e+01 2.04547e-04 DD step 20938999 load imb.: force 20.8% Step Time Lambda 20939000 418780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09726e+03 1.23089e+04 3.58532e+01 8.52594e+01 -9.12614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47413e+04 -1.53135e+04 -1.25789e+05 3.14170e+04 -9.43719e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 3.14135e+01 2.11295e-04 DD step 20939499 load imb.: force 20.4% Step Time Lambda 20939500 418790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19025e+03 1.22114e+04 2.85251e+01 5.49976e+01 -9.09548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47998e+04 -1.51984e+04 -1.25468e+05 3.12681e+04 -9.41997e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 3.24522e+01 1.87557e-04 DD step 20939999 load imb.: force 17.8% Step Time Lambda 20940000 418800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20531e+03 1.22850e+04 2.69270e+01 5.91812e+01 -9.09320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47839e+04 -1.52965e+04 -1.25436e+05 3.15580e+04 -9.38779e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 -4.68030e+01 1.88906e-04 DD step 20940499 load imb.: force 17.7% Step Time Lambda 20940500 418810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12658e+03 1.21038e+04 3.78303e+01 6.43410e+01 -9.10717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44566e+04 -1.50777e+04 -1.25273e+05 3.14485e+04 -9.38247e+04 Temperature Pressure (bar) Constr. rmsd 3.00821e+02 -9.69703e+01 1.96513e-04 DD step 20940999 load imb.: force 18.1% Step Time Lambda 20941000 418820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85430e+03 1.20717e+04 2.88756e+01 8.27593e+01 -9.13281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42362e+04 -1.50673e+04 -1.25594e+05 3.12782e+04 -9.43158e+04 Temperature Pressure (bar) Constr. rmsd 2.99192e+02 9.62219e-02 1.91473e-04 DD step 20941499 load imb.: force 20.5% Step Time Lambda 20941500 418830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18933e+03 1.22003e+04 2.61440e+01 4.96764e+01 -9.14637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50611e+04 -1.54152e+04 -1.26475e+05 3.14998e+04 -9.49748e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 -1.32225e+01 2.03490e-04 DD step 20941999 load imb.: force 21.8% Step Time Lambda 20942000 418840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12784e+03 1.22398e+04 5.03703e+01 6.73930e+01 -9.08571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46932e+04 -1.53676e+04 -1.25432e+05 3.13049e+04 -9.41275e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 -3.04108e+01 1.99736e-04 DD step 20942499 load imb.: force 18.7% Step Time Lambda 20942500 418850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12791e+03 1.22225e+04 2.97113e+01 4.71217e+01 -9.08214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44212e+04 -1.52100e+04 -1.25025e+05 3.15365e+04 -9.34888e+04 Temperature Pressure (bar) Constr. rmsd 3.01662e+02 4.64916e+01 1.90942e-04 DD step 20942999 load imb.: force 19.2% Step Time Lambda 20943000 418860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13292e+03 1.24457e+04 2.46222e+01 6.05566e+01 -9.16892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49999e+04 -1.54559e+04 -1.26481e+05 3.16468e+04 -9.48345e+04 Temperature Pressure (bar) Constr. rmsd 3.02717e+02 5.80274e+01 1.94495e-04 DD step 20943499 load imb.: force 19.9% Step Time Lambda 20943500 418870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18044e+03 1.23814e+04 2.04315e+01 6.79159e+01 -9.12216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50541e+04 -1.53304e+04 -1.25956e+05 3.10584e+04 -9.48974e+04 Temperature Pressure (bar) Constr. rmsd 2.97089e+02 6.21002e+01 1.86621e-04 DD step 20943999 load imb.: force 19.5% Step Time Lambda 20944000 418880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18735e+03 1.21767e+04 2.51761e+01 5.44571e+01 -9.17498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46623e+04 -1.53164e+04 -1.26285e+05 3.12251e+04 -9.50597e+04 Temperature Pressure (bar) Constr. rmsd 2.98683e+02 1.07543e+01 1.90760e-04 DD step 20944499 load imb.: force 19.4% Step Time Lambda 20944500 418890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09039e+03 1.21678e+04 2.05083e+01 8.18137e+01 -9.11632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47270e+04 -1.51975e+04 -1.25727e+05 3.17050e+04 -9.40222e+04 Temperature Pressure (bar) Constr. rmsd 3.03274e+02 4.05102e+01 2.02125e-04 DD step 20944999 load imb.: force 18.3% Step Time Lambda 20945000 418900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30058e+03 1.20787e+04 3.26178e+01 8.12395e+01 -9.15012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49225e+04 -1.53974e+04 -1.26328e+05 3.16056e+04 -9.47225e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 5.08607e+01 1.98589e-04 DD step 20945499 load imb.: force 21.1% Step Time Lambda 20945500 418910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07272e+03 1.24202e+04 3.91472e+01 6.09878e+01 -9.15207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47093e+04 -1.53707e+04 -1.26008e+05 3.11903e+04 -9.48174e+04 Temperature Pressure (bar) Constr. rmsd 2.98350e+02 -7.53812e+01 1.97668e-04 DD step 20945999 load imb.: force 17.1% Step Time Lambda 20946000 418920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28960e+03 1.24149e+04 2.90190e+01 5.62228e+01 -9.07662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48168e+04 -1.53452e+04 -1.25138e+05 3.17144e+04 -9.34241e+04 Temperature Pressure (bar) Constr. rmsd 3.03364e+02 -1.10618e+01 2.05213e-04 DD step 20946499 load imb.: force 19.0% Step Time Lambda 20946500 418930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08189e+03 1.22929e+04 1.90043e+01 6.29499e+01 -9.14461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54942e+04 -1.53636e+04 -1.26847e+05 3.11304e+04 -9.57168e+04 Temperature Pressure (bar) Constr. rmsd 2.97777e+02 8.25889e+01 1.89633e-04 DD step 20946999 load imb.: force 21.1% Step Time Lambda 20947000 418940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01606e+03 1.22011e+04 3.19660e+01 5.68602e+01 -9.14623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43584e+04 -1.52373e+04 -1.25752e+05 3.10048e+04 -9.47473e+04 Temperature Pressure (bar) Constr. rmsd 2.96576e+02 -4.75556e+01 1.91359e-04 DD step 20947499 load imb.: force 19.5% Step Time Lambda 20947500 418950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01038e+03 1.23632e+04 3.11250e+01 6.48060e+01 -9.10421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47727e+04 -1.53964e+04 -1.25742e+05 3.12209e+04 -9.45208e+04 Temperature Pressure (bar) Constr. rmsd 2.98643e+02 -9.17597e+01 1.95681e-04 DD step 20947999 load imb.: force 21.2% Step Time Lambda 20948000 418960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10115e+03 1.24208e+04 3.44683e+01 7.57196e+01 -9.10487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50381e+04 -1.52775e+04 -1.25732e+05 3.15638e+04 -9.41683e+04 Temperature Pressure (bar) Constr. rmsd 3.01923e+02 1.40961e+01 2.03051e-04 DD step 20948499 load imb.: force 22.7% Step Time Lambda 20948500 418970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16983e+03 1.23275e+04 2.97737e+01 7.50158e+01 -9.09088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43245e+04 -1.52652e+04 -1.24896e+05 3.18548e+04 -9.30416e+04 Temperature Pressure (bar) Constr. rmsd 3.04706e+02 -6.77861e+01 2.01473e-04 DD step 20948999 load imb.: force 18.4% Step Time Lambda 20949000 418980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96374e+03 1.23454e+04 2.96294e+01 5.40934e+01 -9.08710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50684e+04 -1.53950e+04 -1.25941e+05 3.19738e+04 -9.39676e+04 Temperature Pressure (bar) Constr. rmsd 3.05845e+02 -1.14437e+00 2.01064e-04 DD step 20949499 load imb.: force 23.6% Step Time Lambda 20949500 418990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16542e+03 1.19974e+04 3.78207e+01 5.39290e+01 -9.10983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40504e+04 -1.52204e+04 -1.25115e+05 3.14943e+04 -9.36203e+04 Temperature Pressure (bar) Constr. rmsd 3.01258e+02 -3.61307e+01 2.01356e-04 DD step 20949999 load imb.: force 19.4% Step Time Lambda 20950000 419000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95470e+03 1.24144e+04 2.33278e+01 5.00517e+01 -9.09783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51218e+04 -1.53554e+04 -1.26013e+05 3.13121e+04 -9.47010e+04 Temperature Pressure (bar) Constr. rmsd 2.99515e+02 -5.24286e+01 1.92249e-04 DD step 20950499 load imb.: force 18.5% Step Time Lambda 20950500 419010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00654e+03 1.24360e+04 2.52630e+01 4.06893e+01 -9.04394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54489e+04 -1.54522e+04 -1.25832e+05 3.12825e+04 -9.45495e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 -6.25800e+01 2.00596e-04 DD step 20950999 load imb.: force 18.0% Step Time Lambda 20951000 419020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04681e+03 1.24329e+04 2.64624e+01 7.45384e+01 -9.12660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47565e+04 -1.52489e+04 -1.25691e+05 3.16308e+04 -9.40598e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 -5.50401e+00 1.96968e-04 DD step 20951499 load imb.: force 24.2% Step Time Lambda 20951500 419030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90782e+03 1.23590e+04 2.02333e+01 6.75783e+01 -9.07778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47278e+04 -1.52924e+04 -1.25443e+05 3.14111e+04 -9.40323e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 7.31515e+01 2.08184e-04 DD step 20951999 load imb.: force 20.0% Step Time Lambda 20952000 419040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09306e+03 1.21491e+04 3.84657e+01 6.10488e+01 -9.08560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47360e+04 -1.52243e+04 -1.25475e+05 3.15612e+04 -9.39134e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 -8.30033e+01 1.96281e-04 DD step 20952499 load imb.: force 17.5% Step Time Lambda 20952500 419050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15233e+03 1.23015e+04 2.69854e+01 6.54766e+01 -9.11113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46452e+04 -1.53144e+04 -1.25525e+05 3.15536e+04 -9.39710e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 -2.99485e+00 1.99908e-04 DD step 20952999 load imb.: force 18.2% Step Time Lambda 20953000 419060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15422e+03 1.23353e+04 2.79426e+01 5.91300e+01 -9.05902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51050e+04 -1.54025e+04 -1.25521e+05 3.10024e+04 -9.45186e+04 Temperature Pressure (bar) Constr. rmsd 2.96553e+02 -2.54129e+01 1.93662e-04 DD step 20953499 load imb.: force 19.5% Step Time Lambda 20953500 419070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05594e+03 1.22018e+04 2.16023e+01 6.93678e+01 -9.12340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45542e+04 -1.52516e+04 -1.25691e+05 3.18863e+04 -9.38047e+04 Temperature Pressure (bar) Constr. rmsd 3.05008e+02 5.75365e+01 2.05204e-04 DD step 20953999 load imb.: force 20.8% Step Time Lambda 20954000 419080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20097e+03 1.24106e+04 4.28002e+01 7.71884e+01 -9.13059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41266e+04 -1.52532e+04 -1.24954e+05 3.14557e+04 -9.34985e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 -8.40124e+01 1.95651e-04 DD step 20954499 load imb.: force 18.7% Step Time Lambda 20954500 419090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00132e+03 1.21922e+04 3.65707e+01 7.07270e+01 -9.07461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48591e+04 -1.52024e+04 -1.25507e+05 3.15975e+04 -9.39093e+04 Temperature Pressure (bar) Constr. rmsd 3.02245e+02 -3.88434e+01 1.86023e-04 DD step 20954999 load imb.: force 19.1% Step Time Lambda 20955000 419100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03312e+03 1.23346e+04 2.52699e+01 6.08822e+01 -9.09576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50377e+04 -1.53640e+04 -1.25905e+05 3.18036e+04 -9.41018e+04 Temperature Pressure (bar) Constr. rmsd 3.04217e+02 5.03007e+01 1.95290e-04 DD step 20955499 load imb.: force 18.0% Step Time Lambda 20955500 419110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90815e+03 1.25435e+04 3.15674e+01 8.03876e+01 -9.12429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57804e+04 -1.53654e+04 -1.26825e+05 3.20808e+04 -9.47443e+04 Temperature Pressure (bar) Constr. rmsd 3.06868e+02 -2.95134e+00 2.17674e-04 DD step 20955999 load imb.: force 18.5% Step Time Lambda 20956000 419120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07670e+03 1.22096e+04 4.88242e+01 6.86153e+01 -9.13690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44442e+04 -1.54231e+04 -1.25833e+05 3.10461e+04 -9.47865e+04 Temperature Pressure (bar) Constr. rmsd 2.96971e+02 7.72195e+00 1.89831e-04 DD step 20956499 load imb.: force 17.5% Step Time Lambda 20956500 419130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94926e+03 1.19535e+04 2.15001e+01 7.06263e+01 -9.14549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40137e+04 -1.50677e+04 -1.25541e+05 3.15634e+04 -9.39779e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 -5.96959e+01 1.87156e-04 DD step 20956999 load imb.: force 20.7% Step Time Lambda 20957000 419140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21748e+03 1.23630e+04 2.80602e+01 4.49533e+01 -9.14316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55664e+04 -1.53677e+04 -1.26712e+05 3.09631e+04 -9.57492e+04 Temperature Pressure (bar) Constr. rmsd 2.96177e+02 -1.65249e+00 1.94825e-04 DD step 20957499 load imb.: force 21.3% Step Time Lambda 20957500 419150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12140e+03 1.23449e+04 3.36323e+01 7.43809e+01 -9.15319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39542e+04 -1.51606e+04 -1.25072e+05 3.12145e+04 -9.38579e+04 Temperature Pressure (bar) Constr. rmsd 2.98582e+02 -2.83688e+01 1.97799e-04 DD step 20957999 load imb.: force 21.4% Step Time Lambda 20958000 419160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03457e+03 1.23015e+04 2.59229e+01 6.70583e+01 -9.07959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52638e+04 -1.53213e+04 -1.25952e+05 3.12187e+04 -9.47333e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 -7.02444e+01 2.02222e-04 DD step 20958499 load imb.: force 19.3% Step Time Lambda 20958500 419170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02581e+03 1.22074e+04 4.38944e+01 4.48519e+01 -9.10195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46072e+04 -1.53160e+04 -1.25621e+05 3.12434e+04 -9.43774e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 6.72560e-01 1.88930e-04 DD step 20958999 load imb.: force 18.7% Step Time Lambda 20959000 419180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02138e+03 1.21588e+04 2.49243e+01 5.05687e+01 -9.09518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50671e+04 -1.52045e+04 -1.25968e+05 3.09003e+04 -9.50675e+04 Temperature Pressure (bar) Constr. rmsd 2.95576e+02 -4.86885e+00 1.92991e-04 DD step 20959499 load imb.: force 17.8% Step Time Lambda 20959500 419190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09516e+03 1.23100e+04 6.08219e+01 6.43757e+01 -9.08645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48422e+04 -1.53378e+04 -1.25514e+05 3.17223e+04 -9.37918e+04 Temperature Pressure (bar) Constr. rmsd 3.03439e+02 2.27807e+01 1.99290e-04 DD step 20959999 load imb.: force 24.8% Step Time Lambda 20960000 419200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95269e+03 1.22618e+04 3.00099e+01 5.73893e+01 -9.04582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50539e+04 -1.51868e+04 -1.25397e+05 3.14380e+04 -9.39590e+04 Temperature Pressure (bar) Constr. rmsd 3.00720e+02 5.89082e+01 1.99864e-04 DD step 20960499 load imb.: force 21.8% Step Time Lambda 20960500 419210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01895e+03 1.22251e+04 2.18913e+01 6.78891e+01 -9.08428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46415e+04 -1.51280e+04 -1.25278e+05 3.10794e+04 -9.41991e+04 Temperature Pressure (bar) Constr. rmsd 2.97289e+02 2.74333e+01 1.97999e-04 DD step 20960999 load imb.: force 18.9% Step Time Lambda 20961000 419220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94557e+03 1.23574e+04 3.12466e+01 5.49716e+01 -9.09994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48152e+04 -1.52946e+04 -1.25720e+05 3.12652e+04 -9.44549e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 -4.58382e+01 1.89428e-04 DD step 20961499 load imb.: force 18.1% Step Time Lambda 20961500 419230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10438e+03 1.20214e+04 2.86149e+01 8.54898e+01 -9.16977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42174e+04 -1.52270e+04 -1.25902e+05 3.11929e+04 -9.47092e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 -1.42502e+01 1.87983e-04 DD step 20961999 load imb.: force 19.0% Step Time Lambda 20962000 419240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29601e+03 1.24173e+04 3.13509e+01 4.59249e+01 -9.14417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50418e+04 -1.54290e+04 -1.26122e+05 3.10999e+04 -9.50220e+04 Temperature Pressure (bar) Constr. rmsd 2.97485e+02 -3.28134e+00 1.99513e-04 DD step 20962499 load imb.: force 17.4% Step Time Lambda 20962500 419250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21730e+03 1.22192e+04 2.58884e+01 5.80159e+01 -9.16419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46416e+04 -1.54498e+04 -1.26213e+05 3.15769e+04 -9.46361e+04 Temperature Pressure (bar) Constr. rmsd 3.02049e+02 -4.02108e+01 2.05989e-04 DD step 20962999 load imb.: force 22.7% Step Time Lambda 20963000 419260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18266e+03 1.23113e+04 2.83593e+01 4.23064e+01 -9.10386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51758e+04 -1.53074e+04 -1.25957e+05 3.12264e+04 -9.47308e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 1.71170e+02 1.88675e-04 DD step 20963499 load imb.: force 19.8% Step Time Lambda 20963500 419270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15216e+03 1.22284e+04 2.47620e+01 4.87633e+01 -9.17545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48482e+04 -1.54138e+04 -1.26562e+05 3.12268e+04 -9.53357e+04 Temperature Pressure (bar) Constr. rmsd 2.98700e+02 -1.68983e+01 1.96067e-04 DD step 20963999 load imb.: force 16.7% Step Time Lambda 20964000 419280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84409e+03 1.23141e+04 2.24651e+01 7.72119e+01 -9.07862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47685e+04 -1.52288e+04 -1.25526e+05 3.19078e+04 -9.36180e+04 Temperature Pressure (bar) Constr. rmsd 3.05213e+02 -4.62770e+01 2.04157e-04 DD step 20964499 load imb.: force 20.2% Step Time Lambda 20964500 419290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16420e+03 1.19635e+04 1.80182e+01 8.26756e+01 -9.17577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37367e+04 -1.51859e+04 -1.25452e+05 3.19035e+04 -9.35484e+04 Temperature Pressure (bar) Constr. rmsd 3.05173e+02 3.32545e+01 1.92547e-04 DD step 20964999 load imb.: force 19.8% Step Time Lambda 20965000 419300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96643e+03 1.23706e+04 2.94515e+01 7.72260e+01 -9.14975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52763e+04 -1.53886e+04 -1.26719e+05 3.17716e+04 -9.49470e+04 Temperature Pressure (bar) Constr. rmsd 3.03911e+02 -5.50260e+01 1.89738e-04 DD step 20965499 load imb.: force 20.2% Step Time Lambda 20965500 419310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20057e+03 1.24158e+04 3.04202e+01 6.83413e+01 -9.12062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47219e+04 -1.53046e+04 -1.25518e+05 3.12955e+04 -9.42221e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 -2.28449e+01 2.03119e-04 DD step 20965999 load imb.: force 19.4% Step Time Lambda 20966000 419320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12855e+03 1.23812e+04 2.58642e+01 7.87674e+01 -9.07955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58356e+04 -1.54212e+04 -1.26438e+05 3.16946e+04 -9.47434e+04 Temperature Pressure (bar) Constr. rmsd 3.03174e+02 1.25902e+02 1.99795e-04 DD step 20966499 load imb.: force 18.7% Step Time Lambda 20966500 419330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91061e+03 1.24652e+04 3.61386e+01 5.30375e+01 -9.12323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49593e+04 -1.52199e+04 -1.25947e+05 3.13199e+04 -9.46267e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 -2.64804e+01 1.88096e-04 DD step 20966999 load imb.: force 17.9% Step Time Lambda 20967000 419340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03044e+03 1.21380e+04 3.76152e+01 5.38058e+01 -9.13706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45692e+04 -1.54071e+04 -1.26087e+05 3.13705e+04 -9.47165e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 -6.40104e+01 2.01430e-04 DD step 20967499 load imb.: force 21.2% Step Time Lambda 20967500 419350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07569e+03 1.24108e+04 2.94063e+01 5.70126e+01 -9.11543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46192e+04 -1.53814e+04 -1.25582e+05 3.09631e+04 -9.46189e+04 Temperature Pressure (bar) Constr. rmsd 2.96177e+02 -8.66214e+00 1.96639e-04 DD step 20967999 load imb.: force 17.3% Step Time Lambda 20968000 419360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13657e+03 1.21983e+04 2.50978e+01 6.74343e+01 -9.14925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50476e+04 -1.54570e+04 -1.26570e+05 3.11728e+04 -9.53970e+04 Temperature Pressure (bar) Constr. rmsd 2.98183e+02 8.89654e+01 2.02421e-04 DD step 20968499 load imb.: force 18.2% Step Time Lambda 20968500 419370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22530e+03 1.21940e+04 3.67410e+01 9.07896e+01 -9.08892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49597e+04 -1.53796e+04 -1.25682e+05 3.19594e+04 -9.37222e+04 Temperature Pressure (bar) Constr. rmsd 3.05707e+02 5.39975e+01 2.02978e-04 DD step 20968999 load imb.: force 20.8% Step Time Lambda 20969000 419380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04497e+03 1.20792e+04 3.01572e+01 4.42775e+01 -9.14935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42947e+04 -1.52481e+04 -1.25838e+05 3.13446e+04 -9.44930e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 -1.13391e+01 2.02269e-04 DD step 20969499 load imb.: force 19.2% Step Time Lambda 20969500 419390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11805e+03 1.23631e+04 4.25411e+01 7.41667e+01 -9.14647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51969e+04 -1.53780e+04 -1.26442e+05 3.12064e+04 -9.52353e+04 Temperature Pressure (bar) Constr. rmsd 2.98504e+02 -8.25777e+00 2.04989e-04 DD step 20969999 load imb.: force 20.2% Step Time Lambda 20970000 419400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23154e+03 1.23656e+04 5.31684e+01 7.83788e+01 -9.09223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49788e+04 -1.54363e+04 -1.25609e+05 3.18447e+04 -9.37642e+04 Temperature Pressure (bar) Constr. rmsd 3.04610e+02 6.27410e+01 2.04719e-04 DD step 20970499 load imb.: force 17.4% Step Time Lambda 20970500 419410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26679e+03 1.21204e+04 2.56025e+01 6.57882e+01 -9.14863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43650e+04 -1.52747e+04 -1.25647e+05 3.12811e+04 -9.43664e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 -1.08893e+02 1.93438e-04 DD step 20970999 load imb.: force 19.5% Step Time Lambda 20971000 419420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26368e+03 1.22352e+04 1.79097e+01 7.03670e+01 -9.12517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49608e+04 -1.53358e+04 -1.25961e+05 3.13781e+04 -9.45830e+04 Temperature Pressure (bar) Constr. rmsd 3.00147e+02 -3.47639e+01 2.03185e-04 DD step 20971499 load imb.: force 20.4% Step Time Lambda 20971500 419430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95864e+03 1.22419e+04 2.67033e+01 6.11993e+01 -9.11807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53104e+04 -1.53445e+04 -1.26547e+05 3.17541e+04 -9.47931e+04 Temperature Pressure (bar) Constr. rmsd 3.03743e+02 -3.35673e+01 2.08876e-04 DD step 20971999 load imb.: force 18.9% Step Time Lambda 20972000 419440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28660e+03 1.21247e+04 3.84829e+01 6.07911e+01 -9.08468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47316e+04 -1.54364e+04 -1.25504e+05 3.09383e+04 -9.45660e+04 Temperature Pressure (bar) Constr. rmsd 2.95940e+02 -1.28561e+02 1.97469e-04 DD step 20972499 load imb.: force 18.6% Step Time Lambda 20972500 419450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00250e+03 1.21809e+04 5.47783e+01 5.20192e+01 -9.11037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47524e+04 -1.52687e+04 -1.25835e+05 3.11616e+04 -9.46730e+04 Temperature Pressure (bar) Constr. rmsd 2.98075e+02 -4.43940e+01 1.94890e-04 DD step 20972999 load imb.: force 20.1% Step Time Lambda 20973000 419460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15009e+03 1.22927e+04 2.56297e+01 8.02291e+01 -9.16904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38301e+04 -1.53348e+04 -1.25307e+05 3.17631e+04 -9.35435e+04 Temperature Pressure (bar) Constr. rmsd 3.03830e+02 -8.88843e+01 1.92448e-04 DD step 20973499 load imb.: force 18.5% Step Time Lambda 20973500 419470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22760e+03 1.22068e+04 3.66776e+01 7.03468e+01 -9.14106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50639e+04 -1.52503e+04 -1.26183e+05 3.13812e+04 -9.48022e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 3.42782e+01 2.07454e-04 DD step 20973999 load imb.: force 17.7% Step Time Lambda 20974000 419480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14292e+03 1.20559e+04 2.07902e+01 8.14010e+01 -9.16706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44992e+04 -1.52319e+04 -1.26101e+05 3.11975e+04 -9.49033e+04 Temperature Pressure (bar) Constr. rmsd 2.98420e+02 -4.37054e+01 1.98197e-04 DD step 20974499 load imb.: force 21.1% Step Time Lambda 20974500 419490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21354e+03 1.22656e+04 3.22418e+01 6.90073e+01 -9.02347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44985e+04 -1.51382e+04 -1.24291e+05 3.13600e+04 -9.29311e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 1.23860e+02 1.93951e-04 DD step 20974999 load imb.: force 22.9% Step Time Lambda 20975000 419500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03569e+03 1.23463e+04 3.32925e+01 4.51480e+01 -9.07446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44068e+04 -1.52251e+04 -1.24916e+05 3.15897e+04 -9.33263e+04 Temperature Pressure (bar) Constr. rmsd 3.02171e+02 3.85681e+01 1.93986e-04 DD step 20975499 load imb.: force 21.3% Step Time Lambda 20975500 419510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22019e+03 1.24362e+04 3.49766e+01 8.94489e+01 -9.13341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47130e+04 -1.53783e+04 -1.25645e+05 3.12187e+04 -9.44259e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 1.03181e+01 1.92794e-04 DD step 20975999 load imb.: force 24.4% Step Time Lambda 20976000 419520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16652e+03 1.25173e+04 3.25168e+01 1.20633e+02 -9.08195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49717e+04 -1.54201e+04 -1.25374e+05 3.11589e+04 -9.42154e+04 Temperature Pressure (bar) Constr. rmsd 2.98050e+02 9.31027e+01 1.90596e-04 DD step 20976499 load imb.: force 21.8% Step Time Lambda 20976500 419530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03162e+03 1.22852e+04 2.34896e+01 6.78313e+01 -9.04438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47416e+04 -1.52509e+04 -1.25028e+05 3.13706e+04 -9.36575e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 -2.79194e+01 1.88953e-04 DD step 20976999 load imb.: force 19.0% Step Time Lambda 20977000 419540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09766e+03 1.20691e+04 3.84598e+01 5.09642e+01 -9.13441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45534e+04 -1.50598e+04 -1.25701e+05 3.15314e+04 -9.41697e+04 Temperature Pressure (bar) Constr. rmsd 3.01613e+02 3.59281e+01 1.95958e-04 DD step 20977499 load imb.: force 19.4% Step Time Lambda 20977500 419550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02971e+03 1.21590e+04 2.54093e+01 6.44301e+01 -9.13298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46162e+04 -1.51910e+04 -1.25858e+05 3.16428e+04 -9.42157e+04 Temperature Pressure (bar) Constr. rmsd 3.02678e+02 3.84334e+01 1.94308e-04 DD step 20977999 load imb.: force 21.9% Step Time Lambda 20978000 419560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24151e+03 1.20787e+04 2.23741e+01 7.38558e+01 -9.16158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45894e+04 -1.52034e+04 -1.25992e+05 3.12141e+04 -9.47782e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 -2.66398e+01 1.82127e-04 DD step 20978499 load imb.: force 18.4% Step Time Lambda 20978500 419570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09716e+03 1.22926e+04 2.87646e+01 8.62523e+01 -9.11801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47356e+04 -1.54032e+04 -1.25814e+05 3.15933e+04 -9.42209e+04 Temperature Pressure (bar) Constr. rmsd 3.02206e+02 1.30023e+02 1.89675e-04 DD step 20978999 load imb.: force 18.4% Step Time Lambda 20979000 419580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24270e+03 1.22063e+04 3.21512e+01 5.48661e+01 -9.19406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43056e+04 -1.52448e+04 -1.25955e+05 3.16951e+04 -9.42599e+04 Temperature Pressure (bar) Constr. rmsd 3.03179e+02 2.13835e+01 2.04474e-04 DD step 20979499 load imb.: force 19.5% Step Time Lambda 20979500 419590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97570e+03 1.21494e+04 3.18442e+01 4.32446e+01 -9.13471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44928e+04 -1.50514e+04 -1.25691e+05 3.09087e+04 -9.47825e+04 Temperature Pressure (bar) Constr. rmsd 2.95656e+02 -3.83738e+01 1.95112e-04 DD step 20979999 load imb.: force 20.7% Step Time Lambda 20980000 419600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02765e+03 1.23040e+04 4.22012e+01 7.57718e+01 -9.10453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45922e+04 -1.52042e+04 -1.25392e+05 3.11196e+04 -9.42724e+04 Temperature Pressure (bar) Constr. rmsd 2.97675e+02 -9.40345e+01 1.94048e-04 DD step 20980499 load imb.: force 20.6% Step Time Lambda 20980500 419610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88143e+03 1.21455e+04 1.52439e+01 6.38158e+01 -9.02670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46082e+04 -1.50802e+04 -1.24849e+05 3.18050e+04 -9.30444e+04 Temperature Pressure (bar) Constr. rmsd 3.04231e+02 9.21992e+00 1.87926e-04 DD step 20980999 load imb.: force 19.9% Step Time Lambda 20981000 419620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95427e+03 1.23008e+04 2.68159e+01 5.14632e+01 -9.09526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46603e+04 -1.52202e+04 -1.25500e+05 3.17560e+04 -9.37438e+04 Temperature Pressure (bar) Constr. rmsd 3.03761e+02 5.78237e+01 2.03797e-04 DD step 20981499 load imb.: force 20.1% Step Time Lambda 20981500 419630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89669e+03 1.21925e+04 2.14692e+01 6.39873e+01 -9.10044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44884e+04 -1.52721e+04 -1.25590e+05 3.14131e+04 -9.41773e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 5.48174e+01 2.00249e-04 DD step 20981999 load imb.: force 16.2% Step Time Lambda 20982000 419640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14838e+03 1.23593e+04 3.46324e+01 5.72455e+01 -9.13241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48714e+04 -1.53764e+04 -1.25972e+05 3.14036e+04 -9.45687e+04 Temperature Pressure (bar) Constr. rmsd 3.00391e+02 7.95773e+01 1.88497e-04 DD step 20982499 load imb.: force 18.9% Step Time Lambda 20982500 419650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90152e+03 1.22916e+04 2.68811e+01 4.79514e+01 -9.06774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49331e+04 -1.52344e+04 -1.25577e+05 3.09929e+04 -9.45840e+04 Temperature Pressure (bar) Constr. rmsd 2.96462e+02 1.05708e+00 1.90425e-04 DD step 20982999 load imb.: force 19.3% Step Time Lambda 20983000 419660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00241e+03 1.21969e+04 2.48363e+01 7.98412e+01 -9.07884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43249e+04 -1.52882e+04 -1.25098e+05 3.07762e+04 -9.43213e+04 Temperature Pressure (bar) Constr. rmsd 2.94389e+02 -1.76665e+01 1.98362e-04 DD step 20983499 load imb.: force 16.1% Step Time Lambda 20983500 419670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97564e+03 1.21671e+04 2.31171e+01 7.68386e+01 -9.10459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48435e+04 -1.52225e+04 -1.25869e+05 3.14815e+04 -9.43876e+04 Temperature Pressure (bar) Constr. rmsd 3.01136e+02 1.39479e+02 2.21362e-04 DD step 20983999 load imb.: force 17.9% Step Time Lambda 20984000 419680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93686e+03 1.24280e+04 4.97748e+01 5.21650e+01 -9.13845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51529e+04 -1.53701e+04 -1.26441e+05 3.12958e+04 -9.51449e+04 Temperature Pressure (bar) Constr. rmsd 2.99359e+02 4.07810e+01 1.94853e-04 DD step 20984499 load imb.: force 16.1% Step Time Lambda 20984500 419690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14037e+03 1.22279e+04 2.48692e+01 6.95993e+01 -9.13296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49555e+04 -1.52439e+04 -1.26066e+05 3.14073e+04 -9.46588e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 -4.86911e+01 1.90770e-04 DD step 20984999 load imb.: force 19.0% Step Time Lambda 20985000 419700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11298e+03 1.22860e+04 2.25674e+01 8.72009e+01 -9.12398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47468e+04 -1.53738e+04 -1.25852e+05 3.14115e+04 -9.44401e+04 Temperature Pressure (bar) Constr. rmsd 3.00466e+02 -3.26265e+00 1.87736e-04 DD step 20985499 load imb.: force 19.3% Step Time Lambda 20985500 419710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95343e+03 1.22381e+04 2.28662e+01 4.91630e+01 -9.16360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43025e+04 -1.51236e+04 -1.25799e+05 3.13464e+04 -9.44522e+04 Temperature Pressure (bar) Constr. rmsd 2.99844e+02 5.44075e+01 1.93367e-04 DD step 20985999 load imb.: force 19.1% Step Time Lambda 20986000 419720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06423e+03 1.22569e+04 4.29838e+01 8.08168e+01 -9.17003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49605e+04 -1.52957e+04 -1.26512e+05 3.13845e+04 -9.51271e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 5.02713e+01 1.85013e-04 DD step 20986499 load imb.: force 18.1% Step Time Lambda 20986500 419730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06796e+03 1.21981e+04 2.35740e+01 5.90525e+01 -9.12335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54573e+04 -1.52910e+04 -1.26633e+05 3.13095e+04 -9.53236e+04 Temperature Pressure (bar) Constr. rmsd 2.99490e+02 -2.91810e+01 1.99046e-04 DD step 20986999 load imb.: force 18.7% Step Time Lambda 20987000 419740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05470e+03 1.22866e+04 3.00045e+01 7.49386e+01 -9.15805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46214e+04 -1.51830e+04 -1.25939e+05 3.15612e+04 -9.43774e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 -2.54518e+01 1.94220e-04 DD step 20987499 load imb.: force 22.6% Step Time Lambda 20987500 419750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14206e+03 1.23386e+04 1.24599e+01 4.66907e+01 -9.13652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46916e+04 -1.53339e+04 -1.25851e+05 3.19799e+04 -9.38710e+04 Temperature Pressure (bar) Constr. rmsd 3.05903e+02 -7.45130e+00 1.96292e-04 DD step 20987999 load imb.: force 18.1% Step Time Lambda 20988000 419760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19800e+03 1.24695e+04 3.42338e+01 7.05542e+01 -9.13815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48567e+04 -1.53680e+04 -1.25834e+05 3.13270e+04 -9.45069e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 -4.27840e+01 1.99564e-04 DD step 20988499 load imb.: force 21.1% Step Time Lambda 20988500 419770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22141e+03 1.21421e+04 2.38771e+01 6.96715e+01 -9.15929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50079e+04 -1.53725e+04 -1.26516e+05 3.09388e+04 -9.55774e+04 Temperature Pressure (bar) Constr. rmsd 2.95945e+02 -5.56460e+01 1.86051e-04 DD step 20988999 load imb.: force 20.0% Step Time Lambda 20989000 419780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83427e+03 1.24295e+04 2.84865e+01 6.04101e+01 -9.04011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51659e+04 -1.53150e+04 -1.25529e+05 3.14859e+04 -9.40434e+04 Temperature Pressure (bar) Constr. rmsd 3.01178e+02 6.05730e+01 1.88355e-04 DD step 20989499 load imb.: force 18.4% Step Time Lambda 20989500 419790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12707e+03 1.24794e+04 3.21474e+01 7.16249e+01 -9.11937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48045e+04 -1.55016e+04 -1.25789e+05 3.19268e+04 -9.38627e+04 Temperature Pressure (bar) Constr. rmsd 3.05395e+02 -3.34910e+01 1.98019e-04 DD step 20989999 load imb.: force 19.8% Step Time Lambda 20990000 419800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94185e+03 1.22499e+04 3.15894e+01 7.38477e+01 -9.09236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49231e+04 -1.52777e+04 -1.25827e+05 3.15533e+04 -9.42739e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 1.29861e+02 1.96969e-04 DD step 20990499 load imb.: force 18.7% Step Time Lambda 20990500 419810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93565e+03 1.21495e+04 4.75489e+01 5.98901e+01 -9.11045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46913e+04 -1.52507e+04 -1.25854e+05 3.14588e+04 -9.43951e+04 Temperature Pressure (bar) Constr. rmsd 3.00919e+02 2.94069e+01 2.01662e-04 DD step 20990999 load imb.: force 23.1% Step Time Lambda 20991000 419820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93670e+03 1.22493e+04 3.88639e+01 5.64118e+01 -9.04645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54219e+04 -1.53114e+04 -1.25917e+05 3.13042e+04 -9.46124e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 5.87184e+00 2.08246e-04 DD step 20991499 load imb.: force 18.4% Step Time Lambda 20991500 419830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21825e+03 1.21822e+04 3.30687e+01 3.91028e+01 -9.12349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49459e+04 -1.53195e+04 -1.26028e+05 3.10618e+04 -9.49658e+04 Temperature Pressure (bar) Constr. rmsd 2.97121e+02 8.76204e+00 1.96727e-04 DD step 20991999 load imb.: force 19.4% Step Time Lambda 20992000 419840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92547e+03 1.22382e+04 3.18250e+01 5.92221e+01 -9.17210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43900e+04 -1.50490e+04 -1.25905e+05 3.14145e+04 -9.44907e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 1.15407e+01 1.95959e-04 DD step 20992499 load imb.: force 20.4% Step Time Lambda 20992500 419850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10471e+03 1.21598e+04 2.30820e+01 8.45776e+01 -9.10463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47869e+04 -1.53553e+04 -1.25816e+05 3.13113e+04 -9.45050e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 4.80191e+01 1.88840e-04 DD step 20992999 load imb.: force 17.1% Step Time Lambda 20993000 419860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91685e+03 1.22675e+04 2.28757e+01 7.13720e+01 -9.14096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45725e+04 -1.53565e+04 -1.26060e+05 3.14516e+04 -9.46085e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 1.51865e+01 1.96436e-04 DD step 20993499 load imb.: force 17.5% Step Time Lambda 20993500 419870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92319e+03 1.24444e+04 3.21861e+01 5.86874e+01 -9.09494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49420e+04 -1.55137e+04 -1.25947e+05 3.13763e+04 -9.45703e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 5.23687e+01 1.94006e-04 DD step 20993999 load imb.: force 18.9% Step Time Lambda 20994000 419880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19383e+03 1.22107e+04 4.61579e+01 6.24886e+01 -9.09101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45005e+04 -1.53971e+04 -1.25295e+05 3.16940e+04 -9.36006e+04 Temperature Pressure (bar) Constr. rmsd 3.03168e+02 -5.82674e+01 2.00062e-04 DD step 20994499 load imb.: force 21.2% Step Time Lambda 20994500 419890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01992e+03 1.21228e+04 4.21207e+01 6.67553e+01 -9.13501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44206e+04 -1.51969e+04 -1.25716e+05 3.10695e+04 -9.46465e+04 Temperature Pressure (bar) Constr. rmsd 2.97194e+02 1.85738e+01 1.85500e-04 DD step 20994999 load imb.: force 18.3% Step Time Lambda 20995000 419900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12948e+03 1.22261e+04 2.53972e+01 5.82429e+01 -9.17099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47263e+04 -1.52707e+04 -1.26268e+05 3.14302e+04 -9.48375e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 -7.22781e+01 1.95365e-04 DD step 20995499 load imb.: force 21.1% Step Time Lambda 20995500 419910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04743e+03 1.21687e+04 2.68206e+01 5.92137e+01 -9.12935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48875e+04 -1.52850e+04 -1.26164e+05 3.08046e+04 -9.53593e+04 Temperature Pressure (bar) Constr. rmsd 2.94661e+02 1.62700e+00 1.94412e-04 DD step 20995999 load imb.: force 17.5% Step Time Lambda 20996000 419920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18424e+03 1.20482e+04 1.57959e+01 3.97251e+01 -9.14633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45783e+04 -1.52718e+04 -1.26025e+05 3.12276e+04 -9.47979e+04 Temperature Pressure (bar) Constr. rmsd 2.98707e+02 1.01495e+02 1.94275e-04 DD step 20996499 load imb.: force 18.8% Step Time Lambda 20996500 419930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14639e+03 1.20837e+04 3.17383e+01 6.57833e+01 -9.14129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43800e+04 -1.52878e+04 -1.25753e+05 3.09513e+04 -9.48019e+04 Temperature Pressure (bar) Constr. rmsd 2.96065e+02 -5.06453e+01 1.96398e-04 DD step 20996999 load imb.: force 18.6% Step Time Lambda 20997000 419940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04415e+03 1.21230e+04 3.52749e+01 4.95804e+01 -9.12702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45459e+04 -1.52422e+04 -1.25806e+05 3.17625e+04 -9.40438e+04 Temperature Pressure (bar) Constr. rmsd 3.03823e+02 2.88972e+01 1.98041e-04 DD step 20997499 load imb.: force 19.6% Step Time Lambda 20997500 419950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11629e+03 1.21777e+04 1.96850e+01 5.90972e+01 -9.17588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47612e+04 -1.52240e+04 -1.26371e+05 3.15278e+04 -9.48435e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 7.06606e+00 2.03518e-04 DD step 20997999 load imb.: force 16.6% Step Time Lambda 20998000 419960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14442e+03 1.22170e+04 2.33620e+01 6.82082e+01 -9.13903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47118e+04 -1.52984e+04 -1.25947e+05 3.16388e+04 -9.43087e+04 Temperature Pressure (bar) Constr. rmsd 3.02640e+02 -1.03776e+02 2.04704e-04 DD step 20998499 load imb.: force 20.3% Step Time Lambda 20998500 419970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38383e+03 1.21202e+04 2.16158e+01 5.00948e+01 -9.07292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45514e+04 -1.52601e+04 -1.24965e+05 3.10107e+04 -9.39543e+04 Temperature Pressure (bar) Constr. rmsd 2.96632e+02 -6.34102e+00 1.90974e-04 DD step 20998999 load imb.: force 21.2% Step Time Lambda 20999000 419980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16874e+03 1.23318e+04 3.80394e+01 4.29083e+01 -9.11216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50066e+04 -1.54226e+04 -1.25969e+05 3.11276e+04 -9.48417e+04 Temperature Pressure (bar) Constr. rmsd 2.97751e+02 -3.55242e+00 1.85219e-04 DD step 20999499 load imb.: force 21.0% Step Time Lambda 20999500 419990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18065e+03 1.22556e+04 2.38292e+01 8.28728e+01 -9.15847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49672e+04 -1.53913e+04 -1.26400e+05 3.12676e+04 -9.51326e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 1.01635e+02 1.92730e-04 DD step 20999999 load imb.: force 18.0% Step Time Lambda 21000000 420000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86849e+03 1.21708e+04 2.87421e+01 6.38030e+01 -9.10799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46870e+04 -1.53083e+04 -1.25943e+05 3.10318e+04 -9.49117e+04 Temperature Pressure (bar) Constr. rmsd 2.96834e+02 4.76357e+01 1.89503e-04 DD step 21000499 load imb.: force 17.3% Step Time Lambda 21000500 420010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01273e+03 1.22596e+04 1.81647e+01 6.12753e+01 -9.13879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45567e+04 -1.52042e+04 -1.25797e+05 3.18679e+04 -9.39291e+04 Temperature Pressure (bar) Constr. rmsd 3.04832e+02 1.36873e+01 1.99749e-04 DD step 21000999 load imb.: force 21.2% Step Time Lambda 21001000 420020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06608e+03 1.22582e+04 1.67248e+01 3.99634e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49754e+04 -1.51768e+04 -1.25930e+05 3.11721e+04 -9.47576e+04 Temperature Pressure (bar) Constr. rmsd 2.98176e+02 -5.66184e+01 2.05026e-04 DD step 21001499 load imb.: force 22.5% Step Time Lambda 21001500 420030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05498e+03 1.22202e+04 4.12468e+01 4.88384e+01 -9.19288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47438e+04 -1.52438e+04 -1.26551e+05 3.13422e+04 -9.52089e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 -1.14928e+02 1.91107e-04 DD step 21001999 load imb.: force 21.7% Step Time Lambda 21002000 420040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06766e+03 1.22902e+04 1.77484e+01 6.43153e+01 -9.10241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52447e+04 -1.53595e+04 -1.26188e+05 3.12646e+04 -9.49239e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 3.59289e+01 1.95619e-04 DD step 21002499 load imb.: force 19.4% Step Time Lambda 21002500 420050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08410e+03 1.22052e+04 2.58265e+01 7.26126e+01 -9.13760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47582e+04 -1.52652e+04 -1.26012e+05 3.12791e+04 -9.47326e+04 Temperature Pressure (bar) Constr. rmsd 2.99199e+02 -5.80557e+01 1.96496e-04 DD step 21002999 load imb.: force 20.5% Step Time Lambda 21003000 420060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07120e+03 1.24060e+04 3.47377e+01 6.86850e+01 -9.12294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47816e+04 -1.54060e+04 -1.25836e+05 3.15588e+04 -9.42775e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 -1.74972e+01 2.02047e-04 DD step 21003499 load imb.: force 23.8% Step Time Lambda 21003500 420070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07153e+03 1.22515e+04 5.00576e+01 6.21900e+01 -9.14345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47397e+04 -1.53193e+04 -1.26058e+05 3.16197e+04 -9.44385e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 8.73758e+01 1.97018e-04 DD step 21003999 load imb.: force 20.2% Step Time Lambda 21004000 420080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83246e+03 1.22145e+04 3.13527e+01 7.82181e+01 -9.07014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53198e+04 -1.52288e+04 -1.26094e+05 3.06814e+04 -9.54121e+04 Temperature Pressure (bar) Constr. rmsd 2.93483e+02 7.20890e+01 1.98865e-04 DD step 21004499 load imb.: force 19.1% Step Time Lambda 21004500 420090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12957e+03 1.21726e+04 2.58620e+01 7.22456e+01 -9.14329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55688e+04 -1.53151e+04 -1.26916e+05 3.10813e+04 -9.58351e+04 Temperature Pressure (bar) Constr. rmsd 2.97308e+02 2.84462e+01 1.97293e-04 DD step 21004999 load imb.: force 18.2% Step Time Lambda 21005000 420100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02424e+03 1.21158e+04 2.70580e+01 8.40800e+01 -9.15046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43991e+04 -1.52171e+04 -1.25870e+05 3.14232e+04 -9.44464e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 3.82029e+01 2.01616e-04 DD step 21005499 load imb.: force 17.8% Step Time Lambda 21005500 420110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88730e+03 1.23046e+04 3.49021e+01 5.81537e+01 -9.13676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46233e+04 -1.52485e+04 -1.25954e+05 3.10970e+04 -9.48575e+04 Temperature Pressure (bar) Constr. rmsd 2.97457e+02 1.48483e+01 1.87504e-04 DD step 21005999 load imb.: force 22.3% Step Time Lambda 21006000 420120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12149e+03 1.22242e+04 1.78896e+01 6.37947e+01 -9.14376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45640e+04 -1.53048e+04 -1.25879e+05 3.10975e+04 -9.47817e+04 Temperature Pressure (bar) Constr. rmsd 2.97463e+02 1.22215e+01 2.00059e-04 DD step 21006499 load imb.: force 22.1% Step Time Lambda 21006500 420130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01954e+03 1.21709e+04 2.82846e+01 4.68525e+01 -9.09635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47908e+04 -1.50902e+04 -1.25579e+05 3.19496e+04 -9.36293e+04 Temperature Pressure (bar) Constr. rmsd 3.05614e+02 -4.75844e+01 1.98245e-04 DD step 21006999 load imb.: force 17.1% Step Time Lambda 21007000 420140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98513e+03 1.22712e+04 4.48257e+01 8.23382e+01 -9.11993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46611e+04 -1.51817e+04 -1.25659e+05 3.14586e+04 -9.42001e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 -1.63466e+01 2.04018e-04 DD step 21007499 load imb.: force 16.9% Step Time Lambda 21007500 420150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02026e+03 1.21718e+04 2.56464e+01 6.30131e+01 -9.14924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42146e+04 -1.50412e+04 -1.25468e+05 3.08887e+04 -9.45788e+04 Temperature Pressure (bar) Constr. rmsd 2.95465e+02 -1.16508e+02 1.90032e-04 DD step 21007999 load imb.: force 17.4% Step Time Lambda 21008000 420160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17715e+03 1.22484e+04 3.50624e+01 5.80582e+01 -9.15173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47042e+04 -1.52298e+04 -1.25933e+05 3.18452e+04 -9.40873e+04 Temperature Pressure (bar) Constr. rmsd 3.04615e+02 -3.94497e+01 2.00308e-04 DD step 21008499 load imb.: force 20.2% Step Time Lambda 21008500 420170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25116e+03 1.22495e+04 2.25325e+01 6.81198e+01 -9.17744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50157e+04 -1.52808e+04 -1.26480e+05 3.14121e+04 -9.50675e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 -3.74091e+01 1.97966e-04 DD step 21008999 load imb.: force 19.5% Step Time Lambda 21009000 420180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98592e+03 1.24760e+04 3.97468e+01 4.26369e+01 -9.07712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57310e+04 -1.55118e+04 -1.26470e+05 3.12102e+04 -9.52595e+04 Temperature Pressure (bar) Constr. rmsd 2.98540e+02 1.66486e+01 2.00223e-04 DD step 21009499 load imb.: force 16.8% Step Time Lambda 21009500 420190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23424e+03 1.23730e+04 4.65171e+01 7.57358e+01 -9.08950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54229e+04 -1.52556e+04 -1.25844e+05 3.11130e+04 -9.47310e+04 Temperature Pressure (bar) Constr. rmsd 2.97611e+02 -2.46859e+01 1.82841e-04 DD step 21009999 load imb.: force 24.3% Step Time Lambda 21010000 420200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93311e+03 1.21998e+04 3.03841e+01 4.51069e+01 -9.12682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48668e+04 -1.52230e+04 -1.26150e+05 3.11094e+04 -9.50402e+04 Temperature Pressure (bar) Constr. rmsd 2.97577e+02 5.27612e+01 1.89453e-04 DD step 21010499 load imb.: force 19.2% Step Time Lambda 21010500 420210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00608e+03 1.21294e+04 2.85215e+01 4.86528e+01 -9.11036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48102e+04 -1.52476e+04 -1.25949e+05 3.10660e+04 -9.48826e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 -4.82523e+01 1.92336e-04 DD step 21010999 load imb.: force 21.7% Step Time Lambda 21011000 420220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16335e+03 1.22719e+04 4.11701e+01 9.20477e+01 -9.12929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50706e+04 -1.52550e+04 -1.26050e+05 3.12490e+04 -9.48010e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 2.73015e+01 1.90781e-04 DD step 21011499 load imb.: force 20.2% Step Time Lambda 21011500 420230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16712e+03 1.22660e+04 3.74654e+01 8.39010e+01 -9.07541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51837e+04 -1.52469e+04 -1.25630e+05 3.16604e+04 -9.39698e+04 Temperature Pressure (bar) Constr. rmsd 3.02848e+02 8.62042e+01 1.98956e-04 DD step 21011999 load imb.: force 18.8% Step Time Lambda 21012000 420240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29517e+03 1.23800e+04 1.85345e+01 4.80631e+01 -9.14727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53698e+04 -1.54013e+04 -1.26502e+05 3.09277e+04 -9.55743e+04 Temperature Pressure (bar) Constr. rmsd 2.95839e+02 1.56690e+01 1.97007e-04 DD step 21012499 load imb.: force 18.9% Step Time Lambda 21012500 420250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03282e+03 1.22637e+04 2.65043e+01 6.11070e+01 -9.14284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47060e+04 -1.52683e+04 -1.26019e+05 3.17902e+04 -9.42283e+04 Temperature Pressure (bar) Constr. rmsd 3.04089e+02 -2.46792e-01 1.97009e-04 DD step 21012999 load imb.: force 18.3% Step Time Lambda 21013000 420260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05804e+03 1.20639e+04 4.33726e+01 5.55573e+01 -9.09265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46713e+04 -1.51165e+04 -1.25493e+05 3.10741e+04 -9.44192e+04 Temperature Pressure (bar) Constr. rmsd 2.97239e+02 -4.12666e+01 1.81931e-04 DD step 21013499 load imb.: force 19.4% Step Time Lambda 21013500 420270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04476e+03 1.23536e+04 4.07449e+01 3.87326e+01 -9.17181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48166e+04 -1.53110e+04 -1.26368e+05 3.13660e+04 -9.50020e+04 Temperature Pressure (bar) Constr. rmsd 3.00031e+02 -2.53130e+01 1.94245e-04 DD step 21013999 load imb.: force 16.1% Step Time Lambda 21014000 420280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02049e+03 1.21813e+04 3.43829e+01 6.74318e+01 -9.12821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48867e+04 -1.52316e+04 -1.26097e+05 3.13946e+04 -9.47021e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 3.43109e+01 1.97982e-04 DD step 21014499 load imb.: force 18.9% Step Time Lambda 21014500 420290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10258e+03 1.22272e+04 3.34981e+01 7.87820e+01 -9.11656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46072e+04 -1.51151e+04 -1.25446e+05 3.11349e+04 -9.43108e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 1.44203e+01 2.03082e-04 DD step 21014999 load imb.: force 18.2% Step Time Lambda 21015000 420300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99032e+03 1.23867e+04 3.93377e+01 5.13437e+01 -9.13660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47854e+04 -1.52981e+04 -1.25982e+05 3.17038e+04 -9.42781e+04 Temperature Pressure (bar) Constr. rmsd 3.03262e+02 3.55419e+01 1.90962e-04 DD step 21015499 load imb.: force 19.1% Step Time Lambda 21015500 420310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16586e+03 1.20743e+04 2.51994e+01 6.76149e+01 -9.15621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43924e+04 -1.52795e+04 -1.25901e+05 3.14705e+04 -9.44305e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 -1.10156e+01 1.93903e-04 DD step 21015999 load imb.: force 21.1% Step Time Lambda 21016000 420320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10279e+03 1.22410e+04 3.32433e+01 7.05311e+01 -9.05300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50214e+04 -1.52546e+04 -1.25358e+05 3.18086e+04 -9.35498e+04 Temperature Pressure (bar) Constr. rmsd 3.04265e+02 7.35982e+01 1.94058e-04 DD step 21016499 load imb.: force 17.1% Step Time Lambda 21016500 420330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01745e+03 1.24054e+04 3.42827e+01 4.77645e+01 -9.08764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53076e+04 -1.52782e+04 -1.25957e+05 3.09591e+04 -9.49983e+04 Temperature Pressure (bar) Constr. rmsd 2.96139e+02 1.56148e+01 1.96912e-04 DD step 21016999 load imb.: force 21.6% Step Time Lambda 21017000 420340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99102e+03 1.21254e+04 3.51567e+01 6.79490e+01 -9.05807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44656e+04 -1.51877e+04 -1.25014e+05 3.13532e+04 -9.36612e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 -4.42793e+01 2.01938e-04 DD step 21017499 load imb.: force 20.7% Step Time Lambda 21017500 420350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11911e+03 1.24769e+04 3.80441e+01 6.52481e+01 -9.09081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52429e+04 -1.54032e+04 -1.25855e+05 3.18007e+04 -9.40542e+04 Temperature Pressure (bar) Constr. rmsd 3.04189e+02 6.08607e+00 1.96001e-04 DD step 21017999 load imb.: force 22.9% Step Time Lambda 21018000 420360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09796e+03 1.24211e+04 3.23347e+01 6.78496e+01 -9.11124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46350e+04 -1.54454e+04 -1.25574e+05 3.14165e+04 -9.41571e+04 Temperature Pressure (bar) Constr. rmsd 3.00514e+02 -6.13648e+01 1.96419e-04 DD step 21018499 load imb.: force 20.9% Step Time Lambda 21018500 420370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89526e+03 1.23724e+04 2.60466e+01 5.94902e+01 -9.18066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41587e+04 -1.52817e+04 -1.25894e+05 3.14646e+04 -9.44292e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 -1.22011e+02 1.90345e-04 DD step 21018999 load imb.: force 18.3% Step Time Lambda 21019000 420380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17228e+03 1.24962e+04 3.26812e+01 7.13966e+01 -9.13382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51828e+04 -1.54009e+04 -1.26149e+05 3.16224e+04 -9.45269e+04 Temperature Pressure (bar) Constr. rmsd 3.02484e+02 -7.81956e+01 1.95367e-04 DD step 21019499 load imb.: force 22.0% Step Time Lambda 21019500 420390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01712e+03 1.22230e+04 2.53919e+01 3.47464e+01 -9.13191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48537e+04 -1.52811e+04 -1.26154e+05 3.15469e+04 -9.46067e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 6.03727e+00 1.97223e-04 DD step 21019999 load imb.: force 22.1% Step Time Lambda 21020000 420400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08663e+03 1.24040e+04 3.36011e+01 5.47692e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46136e+04 -1.52916e+04 -1.25557e+05 3.12928e+04 -9.42639e+04 Temperature Pressure (bar) Constr. rmsd 2.99331e+02 -8.46903e+01 1.94767e-04 DD step 21020499 load imb.: force 22.0% Step Time Lambda 21020500 420410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95050e+03 1.23076e+04 3.62164e+01 6.72463e+01 -9.08725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52747e+04 -1.52936e+04 -1.26079e+05 3.17658e+04 -9.43134e+04 Temperature Pressure (bar) Constr. rmsd 3.03855e+02 5.69365e+01 1.96066e-04 DD step 21020999 load imb.: force 18.7% Step Time Lambda 21021000 420420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12591e+03 1.24151e+04 3.22543e+01 5.09484e+01 -9.15775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49295e+04 -1.53531e+04 -1.26236e+05 3.11059e+04 -9.51299e+04 Temperature Pressure (bar) Constr. rmsd 2.97544e+02 5.67669e+01 2.04746e-04 DD step 21021499 load imb.: force 18.5% Step Time Lambda 21021500 420430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03870e+03 1.22613e+04 2.95921e+01 6.66700e+01 -9.15683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44023e+04 -1.51845e+04 -1.25759e+05 3.13709e+04 -9.43880e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 -9.88713e+01 2.02203e-04 DD step 21021999 load imb.: force 18.3% Step Time Lambda 21022000 420440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17161e+03 1.20039e+04 3.46705e+01 6.49315e+01 -9.12432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37234e+04 -1.51615e+04 -1.24853e+05 3.08871e+04 -9.39659e+04 Temperature Pressure (bar) Constr. rmsd 2.95450e+02 -9.05750e+01 1.91913e-04 DD step 21022499 load imb.: force 18.0% Step Time Lambda 21022500 420450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17876e+03 1.23191e+04 2.81402e+01 6.71380e+01 -9.11634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52243e+04 -1.51850e+04 -1.25980e+05 3.16555e+04 -9.43241e+04 Temperature Pressure (bar) Constr. rmsd 3.02800e+02 2.05234e+01 2.08031e-04 DD step 21022999 load imb.: force 18.0% Step Time Lambda 21023000 420460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05194e+03 1.22188e+04 3.99141e+01 7.88276e+01 -9.10590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44675e+04 -1.51457e+04 -1.25283e+05 3.13039e+04 -9.39789e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 -1.90331e+01 2.05915e-04 DD step 21023499 load imb.: force 20.7% Step Time Lambda 21023500 420470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01769e+03 1.21996e+04 3.74020e+01 5.88627e+01 -9.11609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48658e+04 -1.52072e+04 -1.25920e+05 3.13917e+04 -9.45286e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 4.26074e+00 1.94325e-04 DD step 21023999 load imb.: force 20.8% Step Time Lambda 21024000 420480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07630e+03 1.22870e+04 2.83240e+01 6.81669e+01 -9.18680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49208e+04 -1.53334e+04 -1.26662e+05 3.13507e+04 -9.53116e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 -2.29294e+00 1.91910e-04 DD step 21024499 load imb.: force 17.3% Step Time Lambda 21024500 420490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95114e+03 1.21537e+04 3.28883e+01 7.80113e+01 -9.16636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.52426e+04 -1.26489e+05 3.17754e+04 -9.47139e+04 Temperature Pressure (bar) Constr. rmsd 3.03947e+02 -2.46611e+01 2.01616e-04 DD step 21024999 load imb.: force 19.0% Step Time Lambda 21025000 420500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06390e+03 1.22618e+04 2.60491e+01 7.30015e+01 -9.12017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49818e+04 -1.52063e+04 -1.25965e+05 3.11208e+04 -9.48442e+04 Temperature Pressure (bar) Constr. rmsd 2.97686e+02 -1.84991e+00 1.96638e-04 DD step 21025499 load imb.: force 19.5% Step Time Lambda 21025500 420510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10170e+03 1.23430e+04 3.22353e+01 6.93489e+01 -9.11510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49003e+04 -1.53521e+04 -1.25857e+05 3.13497e+04 -9.45074e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 -1.15467e+00 1.85561e-04 DD step 21025999 load imb.: force 19.0% Step Time Lambda 21026000 420520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01876e+03 1.22565e+04 3.31095e+01 7.51924e+01 -9.13756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51256e+04 -1.52441e+04 -1.26362e+05 3.18546e+04 -9.45072e+04 Temperature Pressure (bar) Constr. rmsd 3.04705e+02 -2.74586e+01 2.03988e-04 DD step 21026499 load imb.: force 16.4% Step Time Lambda 21026500 420530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92172e+03 1.23389e+04 2.03815e+01 7.21059e+01 -9.12116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50202e+04 -1.52723e+04 -1.26151e+05 3.13660e+04 -9.47850e+04 Temperature Pressure (bar) Constr. rmsd 3.00031e+02 -8.69454e+01 1.89070e-04 DD step 21026999 load imb.: force 17.4% Step Time Lambda 21027000 420540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03503e+03 1.24305e+04 3.65926e+01 5.36725e+01 -9.12340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52384e+04 -1.54165e+04 -1.26333e+05 3.14255e+04 -9.49077e+04 Temperature Pressure (bar) Constr. rmsd 3.00600e+02 4.72771e+01 1.99567e-04 DD step 21027499 load imb.: force 18.2% Step Time Lambda 21027500 420550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00082e+03 1.20012e+04 1.93717e+01 8.18413e+01 -9.06748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45521e+04 -1.51238e+04 -1.25247e+05 3.15144e+04 -9.37331e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 -3.50734e+01 1.94021e-04 DD step 21027999 load imb.: force 18.8% Step Time Lambda 21028000 420560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18171e+03 1.21699e+04 2.97812e+01 5.57242e+01 -9.15213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45159e+04 -1.51994e+04 -1.25800e+05 3.16885e+04 -9.41111e+04 Temperature Pressure (bar) Constr. rmsd 3.03116e+02 1.04484e+02 2.06730e-04 DD step 21028499 load imb.: force 17.3% Step Time Lambda 21028500 420570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03230e+03 1.23747e+04 2.40500e+01 6.51299e+01 -9.14016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45992e+04 -1.53429e+04 -1.25847e+05 3.16070e+04 -9.42405e+04 Temperature Pressure (bar) Constr. rmsd 3.02336e+02 -9.46193e+01 1.97309e-04 DD step 21028999 load imb.: force 18.9% Step Time Lambda 21029000 420580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09709e+03 1.20701e+04 2.08203e+01 7.30331e+01 -9.12074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42106e+04 -1.51632e+04 -1.25320e+05 3.14456e+04 -9.38746e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 -2.02154e+01 2.01460e-04 DD step 21029499 load imb.: force 18.3% Step Time Lambda 21029500 420590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01815e+03 1.20467e+04 3.53756e+01 7.06538e+01 -9.11407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40198e+04 -1.50935e+04 -1.25083e+05 3.20521e+04 -9.30309e+04 Temperature Pressure (bar) Constr. rmsd 3.06594e+02 -3.69944e+01 2.01524e-04 DD step 21029999 load imb.: force 18.8% Step Time Lambda 21030000 420600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22586e+03 1.23181e+04 4.86395e+01 8.48574e+01 -9.21911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47533e+04 -1.52744e+04 -1.26541e+05 3.13467e+04 -9.51946e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 -2.41076e+01 1.92003e-04 DD step 21030499 load imb.: force 20.9% Step Time Lambda 21030500 420610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11778e+03 1.21452e+04 2.95423e+01 6.01057e+01 -9.17473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43876e+04 -1.52133e+04 -1.25996e+05 3.14373e+04 -9.45583e+04 Temperature Pressure (bar) Constr. rmsd 3.00713e+02 -1.51078e+01 1.99304e-04 DD step 21030999 load imb.: force 18.4% Step Time Lambda 21031000 420620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03731e+03 1.21352e+04 2.52599e+01 6.57122e+01 -9.14591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49942e+04 -1.52070e+04 -1.26397e+05 3.11646e+04 -9.52322e+04 Temperature Pressure (bar) Constr. rmsd 2.98104e+02 4.39839e+01 1.91659e-04 DD step 21031499 load imb.: force 21.4% Step Time Lambda 21031500 420630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02223e+03 1.23212e+04 2.93750e+01 7.64219e+01 -9.12785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51105e+04 -1.53249e+04 -1.26265e+05 3.20195e+04 -9.42451e+04 Temperature Pressure (bar) Constr. rmsd 3.06282e+02 3.30644e+01 1.98271e-04 DD step 21031999 load imb.: force 19.5% Step Time Lambda 21032000 420640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95148e+03 1.22613e+04 2.64949e+01 7.08460e+01 -9.05338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46363e+04 -1.52512e+04 -1.25111e+05 3.14905e+04 -9.36207e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 3.47549e+01 1.99266e-04 DD step 21032499 load imb.: force 17.1% Step Time Lambda 21032500 420650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03839e+03 1.23812e+04 4.11810e+01 4.70139e+01 -9.08091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51248e+04 -1.52894e+04 -1.25715e+05 3.14355e+04 -9.42799e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 2.07973e+01 1.94690e-04 DD step 21032999 load imb.: force 18.9% Step Time Lambda 21033000 420660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16001e+03 1.24173e+04 5.05535e+01 3.89639e+01 -9.13823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47975e+04 -1.53840e+04 -1.25897e+05 3.13337e+04 -9.45632e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 -2.30243e+01 2.12071e-04 DD step 21033499 load imb.: force 21.8% Step Time Lambda 21033500 420670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00416e+03 1.21945e+04 3.84752e+01 5.59108e+01 -9.11511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50456e+04 -1.52921e+04 -1.26196e+05 3.14060e+04 -9.47897e+04 Temperature Pressure (bar) Constr. rmsd 3.00413e+02 1.33688e+01 1.95653e-04 DD step 21033999 load imb.: force 20.3% Step Time Lambda 21034000 420680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10779e+03 1.22279e+04 3.17278e+01 7.13734e+01 -9.12363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49242e+04 -1.51691e+04 -1.25891e+05 3.14411e+04 -9.44497e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 5.04953e+01 1.94270e-04 DD step 21034499 load imb.: force 19.0% Step Time Lambda 21034500 420690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10553e+03 1.21629e+04 3.21767e+01 6.34454e+01 -9.18175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46474e+04 -1.54027e+04 -1.26504e+05 3.12428e+04 -9.52607e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 -7.15216e+01 1.91928e-04 DD step 21034999 load imb.: force 19.8% Step Time Lambda 21035000 420700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07341e+03 1.23939e+04 2.99584e+01 5.68157e+01 -9.14876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49244e+04 -1.53706e+04 -1.26228e+05 3.14385e+04 -9.47899e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 -2.29100e+01 1.85211e-04 DD step 21035499 load imb.: force 20.6% Step Time Lambda 21035500 420710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97799e+03 1.22764e+04 2.18227e+01 5.85450e+01 -9.14196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49783e+04 -1.51507e+04 -1.26214e+05 3.11020e+04 -9.51119e+04 Temperature Pressure (bar) Constr. rmsd 2.97506e+02 -5.58359e+01 1.81160e-04 DD step 21035999 load imb.: force 18.5% Step Time Lambda 21036000 420720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15025e+03 1.24135e+04 2.24776e+01 6.67128e+01 -9.15298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44807e+04 -1.53124e+04 -1.25670e+05 3.11755e+04 -9.44944e+04 Temperature Pressure (bar) Constr. rmsd 2.98209e+02 2.63216e+01 1.94252e-04 DD step 21036499 load imb.: force 17.4% Step Time Lambda 21036500 420730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06927e+03 1.22593e+04 2.10274e+01 5.07329e+01 -9.12712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45976e+04 -1.52130e+04 -1.25681e+05 3.11755e+04 -9.45059e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 8.38488e+01 1.85251e-04 DD step 21036999 load imb.: force 16.6% Step Time Lambda 21037000 420740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20674e+03 1.23015e+04 2.62684e+01 6.60920e+01 -9.15158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48533e+04 -1.54379e+04 -1.26207e+05 3.12279e+04 -9.49786e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 -1.06107e+01 1.94516e-04 DD step 21037499 load imb.: force 17.9% Step Time Lambda 21037500 420750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96745e+03 1.22923e+04 3.13645e+01 4.53380e+01 -9.15209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46720e+04 -1.51404e+04 -1.25997e+05 3.14027e+04 -9.45942e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 8.53757e+01 1.94639e-04 DD step 21037999 load imb.: force 18.2% Step Time Lambda 21038000 420760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95705e+03 1.22315e+04 3.04795e+01 6.65555e+01 -9.08670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47845e+04 -1.51975e+04 -1.25563e+05 3.14151e+04 -9.41483e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 -1.33060e+01 1.97235e-04 DD step 21038499 load imb.: force 18.6% Step Time Lambda 21038500 420770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16661e+03 1.23868e+04 3.44392e+01 6.64596e+01 -9.12851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46774e+04 -1.53271e+04 -1.25635e+05 3.13124e+04 -9.43230e+04 Temperature Pressure (bar) Constr. rmsd 2.99518e+02 6.49557e+01 1.94565e-04 DD step 21038999 load imb.: force 18.6% Step Time Lambda 21039000 420780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08064e+03 1.23203e+04 2.61196e+01 7.80312e+01 -9.18397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49438e+04 -1.53429e+04 -1.26621e+05 3.10144e+04 -9.56070e+04 Temperature Pressure (bar) Constr. rmsd 2.96668e+02 -3.56747e+01 1.97166e-04 DD step 21039499 load imb.: force 25.0% Step Time Lambda 21039500 420790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98349e+03 1.22967e+04 1.36969e+01 7.57298e+01 -9.11096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53056e+04 -1.53627e+04 -1.26408e+05 3.15561e+04 -9.48522e+04 Temperature Pressure (bar) Constr. rmsd 3.01849e+02 -4.14526e+01 1.97173e-04 DD step 21039999 load imb.: force 18.0% Step Time Lambda 21040000 420800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05621e+03 1.20845e+04 3.09593e+01 7.69927e+01 -9.12664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40200e+04 -1.52344e+04 -1.25272e+05 3.10019e+04 -9.42702e+04 Temperature Pressure (bar) Constr. rmsd 2.96549e+02 -3.89020e+01 1.87690e-04 DD step 21040499 load imb.: force 21.2% Step Time Lambda 21040500 420810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07243e+03 1.22590e+04 2.79602e+01 5.35289e+01 -9.10083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47630e+04 -1.51659e+04 -1.25524e+05 3.15122e+04 -9.40120e+04 Temperature Pressure (bar) Constr. rmsd 3.01430e+02 9.86654e+01 2.00816e-04 DD step 21040999 load imb.: force 22.5% Step Time Lambda 21041000 420820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09579e+03 1.22735e+04 3.10477e+01 4.88226e+01 -9.14637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47580e+04 -1.52912e+04 -1.26064e+05 3.17548e+04 -9.43089e+04 Temperature Pressure (bar) Constr. rmsd 3.03750e+02 6.46103e+01 1.90275e-04 DD step 21041499 load imb.: force 17.1% Step Time Lambda 21041500 420830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02147e+03 1.23681e+04 2.04501e+01 8.27841e+01 -9.13100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53164e+04 -1.53576e+04 -1.26491e+05 3.15382e+04 -9.49530e+04 Temperature Pressure (bar) Constr. rmsd 3.01678e+02 -3.48299e+01 1.94355e-04 DD step 21041999 load imb.: force 19.5% Step Time Lambda 21042000 420840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83278e+03 1.22919e+04 1.90313e+01 8.51299e+01 -9.11165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51054e+04 -1.51424e+04 -1.26135e+05 3.14461e+04 -9.46893e+04 Temperature Pressure (bar) Constr. rmsd 3.00798e+02 -1.05474e+02 1.97136e-04 DD step 21042499 load imb.: force 18.4% Step Time Lambda 21042500 420850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10353e+03 1.21090e+04 2.96430e+01 5.23280e+01 -9.13989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49768e+04 -1.51369e+04 -1.26218e+05 3.14788e+04 -9.47393e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 -4.38388e+01 2.05416e-04 DD step 21042999 load imb.: force 19.7% Step Time Lambda 21043000 420860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94873e+03 1.20840e+04 1.45419e+01 6.10075e+01 -9.14502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44907e+04 -1.50481e+04 -1.25881e+05 3.10963e+04 -9.47845e+04 Temperature Pressure (bar) Constr. rmsd 2.97451e+02 -6.11884e+01 1.88018e-04 DD step 21043499 load imb.: force 17.0% Step Time Lambda 21043500 420870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73812e+03 1.23402e+04 1.64785e+01 6.44309e+01 -9.11902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42020e+04 -1.50913e+04 -1.25324e+05 3.09824e+04 -9.43418e+04 Temperature Pressure (bar) Constr. rmsd 2.96362e+02 -8.82700e+01 1.80715e-04 DD step 21043999 load imb.: force 22.1% Step Time Lambda 21044000 420880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96274e+03 1.23317e+04 1.42820e+01 5.32133e+01 -9.13198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48711e+04 -1.51578e+04 -1.25987e+05 3.08965e+04 -9.50902e+04 Temperature Pressure (bar) Constr. rmsd 2.95540e+02 -3.75787e+01 1.89414e-04 DD step 21044499 load imb.: force 17.5% Step Time Lambda 21044500 420890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93911e+03 1.24951e+04 2.42295e+01 7.38624e+01 -9.07817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55206e+04 -1.53128e+04 -1.26083e+05 3.17836e+04 -9.42992e+04 Temperature Pressure (bar) Constr. rmsd 3.04026e+02 8.10870e+01 2.00246e-04 DD step 21044999 load imb.: force 20.7% Step Time Lambda 21045000 420900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28427e+03 1.21290e+04 2.70696e+01 5.10363e+01 -9.11187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45993e+04 -1.53174e+04 -1.25544e+05 3.13058e+04 -9.42383e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 2.70893e+01 1.87282e-04 DD step 21045499 load imb.: force 20.0% Step Time Lambda 21045500 420910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00673e+03 1.22273e+04 3.81967e+01 6.02481e+01 -9.08401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56573e+04 -1.52463e+04 -1.26411e+05 3.11086e+04 -9.53027e+04 Temperature Pressure (bar) Constr. rmsd 2.97569e+02 6.78086e+01 1.97458e-04 DD step 21045999 load imb.: force 21.8% Step Time Lambda 21046000 420920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04364e+03 1.21824e+04 3.41471e+01 4.65204e+01 -9.06277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52213e+04 -1.53120e+04 -1.25854e+05 3.12129e+04 -9.46415e+04 Temperature Pressure (bar) Constr. rmsd 2.98566e+02 -3.79491e+01 2.01824e-04 DD step 21046499 load imb.: force 18.5% Step Time Lambda 21046500 420930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01758e+03 1.22630e+04 4.06085e+01 5.97030e+01 -9.10880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48331e+04 -1.52847e+04 -1.25825e+05 3.15249e+04 -9.43000e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 -1.50322e+01 2.05863e-04 DD step 21046999 load imb.: force 18.7% Step Time Lambda 21047000 420940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01036e+03 1.21061e+04 1.81778e+01 6.72401e+01 -9.15897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46711e+04 -1.52888e+04 -1.26348e+05 3.10786e+04 -9.52692e+04 Temperature Pressure (bar) Constr. rmsd 2.97282e+02 -2.77349e+01 1.82629e-04 DD step 21047499 load imb.: force 23.1% Step Time Lambda 21047500 420950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12037e+03 1.21591e+04 2.41331e+01 4.34256e+01 -9.13142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45202e+04 -1.51042e+04 -1.25592e+05 3.18847e+04 -9.37068e+04 Temperature Pressure (bar) Constr. rmsd 3.04993e+02 -1.11410e+02 2.02496e-04 DD step 21047999 load imb.: force 18.1% Step Time Lambda 21048000 420960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08063e+03 1.22246e+04 3.45304e+01 4.52561e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49317e+04 -1.52232e+04 -1.26066e+05 3.15787e+04 -9.44872e+04 Temperature Pressure (bar) Constr. rmsd 3.02066e+02 -1.62733e+00 1.90058e-04 DD step 21048499 load imb.: force 19.2% Step Time Lambda 21048500 420970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89136e+03 1.24239e+04 3.21127e+01 6.25472e+01 -9.12686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55516e+04 -1.54534e+04 -1.26864e+05 3.14664e+04 -9.53973e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 -2.58903e+00 2.04518e-04 DD step 21048999 load imb.: force 24.1% Step Time Lambda 21049000 420980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83701e+03 1.23135e+04 3.28675e+01 5.40700e+01 -9.10059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50469e+04 -1.51652e+04 -1.25980e+05 3.12500e+04 -9.47305e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 -8.97140e+00 1.94353e-04 DD step 21049499 load imb.: force 15.9% Step Time Lambda 21049500 420990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14300e+03 1.24062e+04 2.99618e+01 5.00314e+01 -9.14348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45740e+04 -1.52601e+04 -1.25640e+05 3.14988e+04 -9.41409e+04 Temperature Pressure (bar) Constr. rmsd 3.01301e+02 -6.72183e+01 1.90925e-04 DD step 21049999 load imb.: force 16.5% Step Time Lambda 21050000 421000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35520e+03 1.23449e+04 2.39588e+01 7.54153e+01 -9.12023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48098e+04 -1.54053e+04 -1.25618e+05 3.11557e+04 -9.44622e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 5.32365e+01 1.94037e-04 DD step 21050499 load imb.: force 19.8% Step Time Lambda 21050500 421010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21883e+03 1.22696e+04 3.10221e+01 6.41442e+01 -9.15513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50262e+04 -1.51855e+04 -1.26179e+05 3.13785e+04 -9.48009e+04 Temperature Pressure (bar) Constr. rmsd 3.00151e+02 5.45120e+01 1.90863e-04 DD step 21050999 load imb.: force 19.8% Step Time Lambda 21051000 421020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88396e+03 1.22251e+04 3.04607e+01 9.96701e+01 -9.11335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45524e+04 -1.51804e+04 -1.25627e+05 3.12161e+04 -9.44111e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 -6.53583e+01 1.90975e-04 DD step 21051499 load imb.: force 16.3% Step Time Lambda 21051500 421030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10070e+03 1.23598e+04 2.64237e+01 5.41151e+01 -9.09666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47609e+04 -1.52495e+04 -1.25436e+05 3.14523e+04 -9.39837e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 1.30061e+01 1.95060e-04 DD step 21051999 load imb.: force 17.8% Step Time Lambda 21052000 421040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81556e+03 1.19567e+04 1.85994e+01 5.69002e+01 -9.11660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45965e+04 -1.50281e+04 -1.25943e+05 3.11832e+04 -9.47596e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 1.16572e+02 1.87209e-04 DD step 21052499 load imb.: force 18.8% Step Time Lambda 21052500 421050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06907e+03 1.23259e+04 2.17391e+01 9.71241e+01 -9.20530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47295e+04 -1.51967e+04 -1.26465e+05 3.09232e+04 -9.55421e+04 Temperature Pressure (bar) Constr. rmsd 2.95796e+02 2.50079e+01 1.96135e-04 DD step 21052999 load imb.: force 21.6% Step Time Lambda 21053000 421060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03368e+03 1.22383e+04 2.44747e+01 7.66819e+01 -9.11867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49428e+04 -1.52134e+04 -1.25970e+05 3.17911e+04 -9.41786e+04 Temperature Pressure (bar) Constr. rmsd 3.04098e+02 2.19685e+01 2.05451e-04 DD step 21053499 load imb.: force 15.6% Step Time Lambda 21053500 421070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03208e+03 1.20361e+04 4.73083e+01 7.70125e+01 -9.11844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48228e+04 -1.52433e+04 -1.26058e+05 3.08766e+04 -9.51815e+04 Temperature Pressure (bar) Constr. rmsd 2.95350e+02 -3.74107e+01 2.02294e-04 DD step 21053999 load imb.: force 20.4% Step Time Lambda 21054000 421080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84715e+03 1.21190e+04 3.43777e+01 5.24549e+01 -9.09556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44790e+04 -1.51606e+04 -1.25542e+05 3.14727e+04 -9.40695e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 -5.91231e+01 2.01248e-04 DD step 21054499 load imb.: force 19.3% Step Time Lambda 21054500 421090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85235e+03 1.21634e+04 3.03603e+01 5.31842e+01 -9.13601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42385e+04 -1.52131e+04 -1.25712e+05 3.12006e+04 -9.45118e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 -8.02681e+01 1.97864e-04 DD step 21054999 load imb.: force 16.5% Step Time Lambda 21055000 421100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09042e+03 1.23672e+04 2.32108e+01 6.67430e+01 -9.12737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52611e+04 -1.53267e+04 -1.26314e+05 3.12848e+04 -9.50291e+04 Temperature Pressure (bar) Constr. rmsd 2.99254e+02 8.39983e+01 1.91925e-04 DD step 21055499 load imb.: force 17.0% Step Time Lambda 21055500 421110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11547e+03 1.21830e+04 2.48863e+01 6.07880e+01 -9.15814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45316e+04 -1.52181e+04 -1.25947e+05 3.15992e+04 -9.43478e+04 Temperature Pressure (bar) Constr. rmsd 3.02262e+02 2.77997e+01 1.97641e-04 DD step 21055999 load imb.: force 20.2% Step Time Lambda 21056000 421120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84057e+03 1.22019e+04 1.98149e+01 5.80558e+01 -9.13216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47096e+04 -1.51751e+04 -1.26086e+05 3.15559e+04 -9.45301e+04 Temperature Pressure (bar) Constr. rmsd 3.01848e+02 -5.07113e+01 1.93495e-04 DD step 21056499 load imb.: force 19.4% Step Time Lambda 21056500 421130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09984e+03 1.21765e+04 4.60476e+01 8.26068e+01 -9.13893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47099e+04 -1.52811e+04 -1.25975e+05 3.15839e+04 -9.43914e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 -5.28921e+01 2.09703e-04 DD step 21056999 load imb.: force 18.2% Step Time Lambda 21057000 421140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10834e+03 1.23290e+04 3.66062e+01 7.34217e+01 -9.11968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48326e+04 -1.53081e+04 -1.25790e+05 3.16154e+04 -9.41749e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 -5.05520e+01 1.86286e-04 DD step 21057499 load imb.: force 17.2% Step Time Lambda 21057500 421150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06445e+03 1.23314e+04 3.14204e+01 9.64235e+01 -9.13606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51301e+04 -1.51873e+04 -1.26154e+05 3.10643e+04 -9.50900e+04 Temperature Pressure (bar) Constr. rmsd 2.97145e+02 7.02499e+00 1.93412e-04 DD step 21057999 load imb.: force 22.1% Step Time Lambda 21058000 421160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09772e+03 1.21994e+04 3.15652e+01 6.85959e+01 -9.09706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48093e+04 -1.53159e+04 -1.25699e+05 3.16518e+04 -9.40467e+04 Temperature Pressure (bar) Constr. rmsd 3.02765e+02 5.46985e+01 1.91154e-04 DD step 21058499 load imb.: force 21.1% Step Time Lambda 21058500 421170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20310e+03 1.22959e+04 4.14663e+01 6.11467e+01 -9.14614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49903e+04 -1.52952e+04 -1.26145e+05 3.12704e+04 -9.48749e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 4.04146e+01 2.00275e-04 DD step 21058999 load imb.: force 19.8% Step Time Lambda 21059000 421180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00366e+03 1.19987e+04 2.91627e+01 6.73913e+01 -9.04985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42703e+04 -1.50378e+04 -1.24708e+05 3.13224e+04 -9.33853e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 -1.48048e+01 1.95453e-04 DD step 21059499 load imb.: force 18.4% Step Time Lambda 21059500 421190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05992e+03 1.20494e+04 3.56017e+01 6.16507e+01 -9.14989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51011e+04 -1.52072e+04 -1.26601e+05 3.11102e+04 -9.54905e+04 Temperature Pressure (bar) Constr. rmsd 2.97585e+02 1.03120e+02 1.92060e-04 DD step 21059999 load imb.: force 16.8% Step Time Lambda 21060000 421200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23911e+03 1.20680e+04 2.03160e+01 7.82032e+01 -9.05980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42707e+04 -1.52673e+04 -1.24730e+05 3.12233e+04 -9.35071e+04 Temperature Pressure (bar) Constr. rmsd 2.98666e+02 -6.18158e+01 1.93355e-04 DD step 21060499 load imb.: force 18.7% Step Time Lambda 21060500 421210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96783e+03 1.22391e+04 2.15963e+01 6.07922e+01 -9.12985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45707e+04 -1.51625e+04 -1.25742e+05 3.10856e+04 -9.46569e+04 Temperature Pressure (bar) Constr. rmsd 2.97349e+02 8.37249e+01 1.90709e-04 DD step 21060999 load imb.: force 20.8% Step Time Lambda 21061000 421220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93191e+03 1.23820e+04 2.56714e+01 9.08297e+01 -9.10175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52498e+04 -1.53671e+04 -1.26204e+05 3.14439e+04 -9.47600e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 -5.12676e+01 1.99546e-04 DD step 21061499 load imb.: force 19.2% Step Time Lambda 21061500 421230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08808e+03 1.22371e+04 3.47202e+01 5.22519e+01 -9.12088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47556e+04 -1.53623e+04 -1.25915e+05 3.11324e+04 -9.47821e+04 Temperature Pressure (bar) Constr. rmsd 2.97797e+02 2.07301e+01 1.88952e-04 DD step 21061999 load imb.: force 19.2% Step Time Lambda 21062000 421240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09083e+03 1.24281e+04 4.09429e+01 6.10697e+01 -9.10941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51107e+04 -1.53704e+04 -1.25954e+05 3.15199e+04 -9.44344e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 -1.35010e+01 1.98849e-04 DD step 21062499 load imb.: force 20.8% Step Time Lambda 21062500 421250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15087e+03 1.21825e+04 2.13715e+01 5.76316e+01 -9.16118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48704e+04 -1.51943e+04 -1.26264e+05 3.12459e+04 -9.50181e+04 Temperature Pressure (bar) Constr. rmsd 2.98882e+02 5.41239e+01 1.88105e-04 DD step 21062999 load imb.: force 19.2% Step Time Lambda 21063000 421260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99808e+03 1.21967e+04 2.28960e+01 6.52587e+01 -9.14371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50310e+04 -1.52515e+04 -1.26437e+05 3.14607e+04 -9.49760e+04 Temperature Pressure (bar) Constr. rmsd 3.00937e+02 3.99327e+01 1.92161e-04 DD step 21063499 load imb.: force 18.7% Step Time Lambda 21063500 421270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11394e+03 1.22777e+04 2.20153e+01 4.14836e+01 -9.12551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52343e+04 -1.52278e+04 -1.26262e+05 3.07812e+04 -9.54808e+04 Temperature Pressure (bar) Constr. rmsd 2.94437e+02 2.56557e+01 1.81020e-04 DD step 21063999 load imb.: force 17.9% Step Time Lambda 21064000 421280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16550e+03 1.22707e+04 2.38880e+01 7.05305e+01 -9.19689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48848e+04 -1.53758e+04 -1.26699e+05 3.12516e+04 -9.54472e+04 Temperature Pressure (bar) Constr. rmsd 2.98937e+02 -9.73432e+01 1.88926e-04 DD step 21064499 load imb.: force 17.2% Step Time Lambda 21064500 421290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12486e+03 1.21802e+04 2.22063e+01 5.26211e+01 -9.14503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47731e+04 -1.52550e+04 -1.26099e+05 3.13196e+04 -9.47790e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 9.35887e+01 1.80548e-04 DD step 21064999 load imb.: force 23.0% Step Time Lambda 21065000 421300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01041e+03 1.21398e+04 2.37393e+01 5.29088e+01 -9.11545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52972e+04 -1.52124e+04 -1.26437e+05 3.17182e+04 -9.47190e+04 Temperature Pressure (bar) Constr. rmsd 3.03400e+02 4.98041e+01 1.90149e-04 DD step 21065499 load imb.: force 19.7% Step Time Lambda 21065500 421310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00316e+03 1.22494e+04 3.08099e+01 4.48033e+01 -9.16316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50396e+04 -1.53015e+04 -1.26645e+05 3.13141e+04 -9.53304e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 -1.83441e+01 1.90973e-04 DD step 21065999 load imb.: force 19.8% Step Time Lambda 21066000 421320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96601e+03 1.21591e+04 4.27453e+01 6.26772e+01 -9.08720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47792e+04 -1.51536e+04 -1.25574e+05 3.12723e+04 -9.43020e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 -3.70806e+01 1.85934e-04 DD step 21066499 load imb.: force 20.1% Step Time Lambda 21066500 421330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18036e+03 1.21095e+04 4.16260e+01 5.25019e+01 -9.10243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47824e+04 -1.53098e+04 -1.25733e+05 3.14039e+04 -9.43286e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 -1.10999e+01 1.96609e-04 DD step 21066999 load imb.: force 21.7% Step Time Lambda 21067000 421340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91496e+03 1.21040e+04 2.28454e+01 4.50824e+01 -9.10911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47913e+04 -1.51765e+04 -1.25972e+05 3.10538e+04 -9.49182e+04 Temperature Pressure (bar) Constr. rmsd 2.97045e+02 3.96039e+00 1.91716e-04 DD step 21067499 load imb.: force 19.0% Step Time Lambda 21067500 421350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88912e+03 1.22991e+04 3.35477e+01 5.62917e+01 -9.16186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43601e+04 -1.51431e+04 -1.25844e+05 3.17729e+04 -9.40709e+04 Temperature Pressure (bar) Constr. rmsd 3.03923e+02 2.71572e+00 2.01024e-04 DD step 21067999 load imb.: force 18.8% Step Time Lambda 21068000 421360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02579e+03 1.23386e+04 3.79226e+01 4.59410e+01 -9.13082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46894e+04 -1.52139e+04 -1.25763e+05 3.09861e+04 -9.47772e+04 Temperature Pressure (bar) Constr. rmsd 2.96397e+02 -7.63525e+01 1.92615e-04 DD step 21068499 load imb.: force 17.9% Step Time Lambda 21068500 421370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22642e+03 1.22997e+04 4.72059e+01 5.75309e+01 -9.08224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56640e+04 -1.54478e+04 -1.26303e+05 3.12694e+04 -9.50339e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 2.24436e+01 2.01400e-04 DD step 21068999 load imb.: force 16.3% Step Time Lambda 21069000 421380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88951e+03 1.22015e+04 1.75862e+01 6.64917e+01 -9.10853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44749e+04 -1.53345e+04 -1.25720e+05 3.11304e+04 -9.45894e+04 Temperature Pressure (bar) Constr. rmsd 2.97777e+02 -7.70757e+01 1.88748e-04 DD step 21069499 load imb.: force 16.8% Step Time Lambda 21069500 421390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01369e+03 1.21020e+04 2.53832e+01 4.73475e+01 -9.13567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49647e+04 -1.52953e+04 -1.26428e+05 3.10629e+04 -9.53654e+04 Temperature Pressure (bar) Constr. rmsd 2.97132e+02 5.92087e+01 1.95127e-04 DD step 21069999 load imb.: force 17.7% Step Time Lambda 21070000 421400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05807e+03 1.23427e+04 3.97949e+01 7.19747e+01 -9.14095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50635e+04 -1.54148e+04 -1.26375e+05 3.17083e+04 -9.46669e+04 Temperature Pressure (bar) Constr. rmsd 3.03305e+02 -1.43052e+01 2.09160e-04 DD step 21070499 load imb.: force 16.6% Step Time Lambda 21070500 421410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04805e+03 1.22445e+04 2.99622e+01 3.96521e+01 -9.12336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47057e+04 -1.52502e+04 -1.25827e+05 3.12861e+04 -9.45413e+04 Temperature Pressure (bar) Constr. rmsd 2.99266e+02 -8.23024e+01 1.85150e-04 DD step 21070999 load imb.: force 19.9% Step Time Lambda 21071000 421420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88698e+03 1.23792e+04 2.40851e+01 6.75381e+01 -9.08289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54532e+04 -1.53409e+04 -1.26265e+05 3.11027e+04 -9.51625e+04 Temperature Pressure (bar) Constr. rmsd 2.97512e+02 1.01408e+02 1.91273e-04 DD step 21071499 load imb.: force 19.6% Step Time Lambda 21071500 421430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14954e+03 1.22665e+04 3.43050e+01 6.58646e+01 -9.20723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49466e+04 -1.53358e+04 -1.26838e+05 3.13204e+04 -9.55181e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 -1.05784e+01 2.00864e-04 DD step 21071999 load imb.: force 17.3% Step Time Lambda 21072000 421440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06417e+03 1.23196e+04 2.73341e+01 5.19465e+01 -9.14882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50857e+04 -1.53280e+04 -1.26439e+05 3.10410e+04 -9.53978e+04 Temperature Pressure (bar) Constr. rmsd 2.96923e+02 -1.03399e+01 1.91729e-04 DD step 21072499 load imb.: force 19.7% Step Time Lambda 21072500 421450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99977e+03 1.23918e+04 3.06664e+01 8.65043e+01 -9.12380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46447e+04 -1.53200e+04 -1.25694e+05 3.11540e+04 -9.45400e+04 Temperature Pressure (bar) Constr. rmsd 2.98003e+02 7.84671e+00 1.89178e-04 DD step 21072999 load imb.: force 16.4% Step Time Lambda 21073000 421460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03903e+03 1.23087e+04 2.73218e+01 3.91757e+01 -9.15682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43505e+04 -1.51920e+04 -1.25696e+05 3.11999e+04 -9.44965e+04 Temperature Pressure (bar) Constr. rmsd 2.98442e+02 -7.34672e+00 1.88682e-04 DD step 21073499 load imb.: force 18.0% Step Time Lambda 21073500 421470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06587e+03 1.22821e+04 3.15477e+01 6.60752e+01 -9.15082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53974e+04 -1.52256e+04 -1.26686e+05 3.14233e+04 -9.52622e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 -9.57714e+01 1.97093e-04 DD step 21073999 load imb.: force 19.0% Step Time Lambda 21074000 421480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79677e+03 1.22346e+04 3.41282e+01 4.69437e+01 -9.16947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51729e+04 -1.53015e+04 -1.27057e+05 3.11512e+04 -9.59054e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 -1.00331e+02 1.97700e-04 DD step 21074499 load imb.: force 18.3% Step Time Lambda 21074500 421490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07849e+03 1.21910e+04 3.79460e+01 7.49503e+01 -9.16851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47315e+04 -1.51133e+04 -1.26148e+05 3.11432e+04 -9.50043e+04 Temperature Pressure (bar) Constr. rmsd 2.97900e+02 -4.90993e+01 1.88406e-04 DD step 21074999 load imb.: force 20.5% Step Time Lambda 21075000 421500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02879e+03 1.22169e+04 1.79011e+01 6.90865e+01 -9.16442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47430e+04 -1.52026e+04 -1.26257e+05 3.10949e+04 -9.51622e+04 Temperature Pressure (bar) Constr. rmsd 2.97438e+02 -5.81359e+01 1.92467e-04 DD step 21075499 load imb.: force 17.7% Step Time Lambda 21075500 421510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86375e+03 1.21245e+04 3.33838e+01 6.56144e+01 -9.16855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48736e+04 -1.51344e+04 -1.26606e+05 3.13392e+04 -9.52671e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 -1.05619e+01 1.99816e-04 DD step 21075999 load imb.: force 18.1% Step Time Lambda 21076000 421520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90823e+03 1.22110e+04 1.97091e+01 6.44263e+01 -9.09591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49556e+04 -1.52419e+04 -1.25953e+05 3.10283e+04 -9.49249e+04 Temperature Pressure (bar) Constr. rmsd 2.96801e+02 2.10177e+01 1.84717e-04 DD step 21076499 load imb.: force 17.5% Step Time Lambda 21076500 421530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95734e+03 1.21720e+04 3.62048e+01 6.41716e+01 -9.09403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44225e+04 -1.51578e+04 -1.25291e+05 3.10258e+04 -9.42650e+04 Temperature Pressure (bar) Constr. rmsd 2.96777e+02 6.42591e+01 1.92017e-04 DD step 21076999 load imb.: force 21.1% Step Time Lambda 21077000 421540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98436e+03 1.21527e+04 2.94635e+01 6.61606e+01 -9.10469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44781e+04 -1.51665e+04 -1.25459e+05 3.19179e+04 -9.35409e+04 Temperature Pressure (bar) Constr. rmsd 3.05310e+02 8.15542e+01 2.09879e-04 DD step 21077499 load imb.: force 19.8% Step Time Lambda 21077500 421550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72609e+03 1.23946e+04 2.09038e+01 7.48580e+01 -9.07361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53393e+04 -1.53128e+04 -1.26172e+05 3.15628e+04 -9.46089e+04 Temperature Pressure (bar) Constr. rmsd 3.01914e+02 1.33165e+00 2.03405e-04 DD step 21077999 load imb.: force 19.1% Step Time Lambda 21078000 421560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99461e+03 1.20637e+04 2.35365e+01 4.68223e+01 -9.08043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48686e+04 -1.52577e+04 -1.25802e+05 3.14520e+04 -9.43499e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 8.19476e+01 1.89256e-04 DD step 21078499 load imb.: force 24.7% Step Time Lambda 21078500 421570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99023e+03 1.22090e+04 2.65052e+01 6.44437e+01 -9.06395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47027e+04 -1.53888e+04 -1.25441e+05 3.10503e+04 -9.43905e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 5.87800e+01 1.92968e-04 DD step 21078999 load imb.: force 17.6% Step Time Lambda 21079000 421580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02136e+03 1.20477e+04 3.12304e+01 5.80241e+01 -9.12275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40104e+04 -1.51858e+04 -1.25265e+05 3.15378e+04 -9.37276e+04 Temperature Pressure (bar) Constr. rmsd 3.01674e+02 -5.99529e+01 1.87787e-04 DD step 21079499 load imb.: force 23.1% Step Time Lambda 21079500 421590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03739e+03 1.19690e+04 4.11759e+01 5.57125e+01 -9.13547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41623e+04 -1.51998e+04 -1.25614e+05 3.12794e+04 -9.43341e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 -9.08407e+01 2.03403e-04 DD step 21079999 load imb.: force 18.1% Step Time Lambda 21080000 421600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04755e+03 1.24289e+04 3.55766e+01 5.29402e+01 -9.08459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53388e+04 -1.54414e+04 -1.26061e+05 3.14579e+04 -9.46031e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 -6.15956e+01 1.95901e-04 DD step 21080499 load imb.: force 18.9% Step Time Lambda 21080500 421610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96482e+03 1.21866e+04 2.14884e+01 7.27026e+01 -9.08542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50668e+04 -1.52176e+04 -1.25893e+05 3.11639e+04 -9.47292e+04 Temperature Pressure (bar) Constr. rmsd 2.98097e+02 5.10846e+01 2.06925e-04 DD step 21080999 load imb.: force 20.1% Step Time Lambda 21081000 421620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11758e+03 1.20026e+04 3.23117e+01 7.57742e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42119e+04 -1.50145e+04 -1.25255e+05 3.13738e+04 -9.38815e+04 Temperature Pressure (bar) Constr. rmsd 3.00106e+02 -1.28381e+01 1.83989e-04 DD step 21081499 load imb.: force 18.2% Step Time Lambda 21081500 421630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16311e+03 1.22971e+04 3.07454e+01 6.03763e+01 -9.15688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.53075e+04 -1.25741e+05 3.14420e+04 -9.42986e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 -1.06701e+01 1.86005e-04 DD step 21081999 load imb.: force 15.6% Step Time Lambda 21082000 421640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24711e+03 1.20438e+04 2.80660e+01 6.14831e+01 -9.18694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39828e+04 -1.50444e+04 -1.25516e+05 3.10909e+04 -9.44252e+04 Temperature Pressure (bar) Constr. rmsd 2.97400e+02 -5.56987e+01 2.03450e-04 DD step 21082499 load imb.: force 16.8% Step Time Lambda 21082500 421650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01472e+03 1.24417e+04 2.45817e+01 4.23272e+01 -9.11398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53750e+04 -1.52852e+04 -1.26277e+05 3.11846e+04 -9.50922e+04 Temperature Pressure (bar) Constr. rmsd 2.98296e+02 4.31062e+01 1.95365e-04 DD step 21082999 load imb.: force 22.8% Step Time Lambda 21083000 421660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08304e+03 1.21829e+04 2.20392e+01 7.01303e+01 -9.10738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45168e+04 -1.52114e+04 -1.25444e+05 3.14428e+04 -9.40010e+04 Temperature Pressure (bar) Constr. rmsd 3.00766e+02 1.34744e+01 1.84486e-04 DD step 21083499 load imb.: force 18.2% Step Time Lambda 21083500 421670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09127e+03 1.21915e+04 2.81540e+01 6.27104e+01 -9.06762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48068e+04 -1.52442e+04 -1.25354e+05 3.10807e+04 -9.42728e+04 Temperature Pressure (bar) Constr. rmsd 2.97302e+02 -2.63521e+01 1.91104e-04 DD step 21083999 load imb.: force 19.4% Step Time Lambda 21084000 421680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10819e+03 1.22199e+04 2.82209e+01 6.83483e+01 -9.12664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39387e+04 -1.52661e+04 -1.25047e+05 3.12690e+04 -9.37775e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 -7.23854e+00 1.95258e-04 DD step 21084499 load imb.: force 20.7% Step Time Lambda 21084500 421690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91996e+03 1.21434e+04 2.05882e+01 6.39174e+01 -9.11603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43968e+04 -1.50992e+04 -1.25508e+05 3.09488e+04 -9.45596e+04 Temperature Pressure (bar) Constr. rmsd 2.96041e+02 1.16498e+01 1.86904e-04 DD step 21084999 load imb.: force 19.7% Step Time Lambda 21085000 421700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05596e+03 1.21061e+04 1.69462e+01 5.06076e+01 -9.14754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46294e+04 -1.51886e+04 -1.26064e+05 3.11464e+04 -9.49174e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 -1.14452e+01 1.90229e-04 DD step 21085499 load imb.: force 23.6% Step Time Lambda 21085500 421710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95558e+03 1.24354e+04 1.95117e+01 6.78139e+01 -9.11402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54771e+04 -1.52253e+04 -1.26364e+05 3.15893e+04 -9.47750e+04 Temperature Pressure (bar) Constr. rmsd 3.02167e+02 3.96064e+01 1.95761e-04 DD step 21085999 load imb.: force 21.4% Step Time Lambda 21086000 421720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15979e+03 1.22043e+04 3.84022e+01 6.86022e+01 -9.11633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41614e+04 -1.52990e+04 -1.25153e+05 3.18727e+04 -9.32799e+04 Temperature Pressure (bar) Constr. rmsd 3.04878e+02 1.90402e+01 2.04858e-04 DD step 21086499 load imb.: force 20.2% Step Time Lambda 21086500 421730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02063e+03 1.24475e+04 4.64721e+01 8.34099e+01 -9.14250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52560e+04 -1.52933e+04 -1.26376e+05 3.16164e+04 -9.47599e+04 Temperature Pressure (bar) Constr. rmsd 3.02426e+02 -3.93353e-02 1.98633e-04 DD step 21086999 load imb.: force 20.8% Step Time Lambda 21087000 421740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16812e+03 1.23625e+04 2.43646e+01 6.24622e+01 -9.14756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53694e+04 -1.53037e+04 -1.26531e+05 3.11758e+04 -9.53554e+04 Temperature Pressure (bar) Constr. rmsd 2.98212e+02 -6.45340e+01 2.02757e-04 DD step 21087499 load imb.: force 20.4% Step Time Lambda 21087500 421750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06669e+03 1.21935e+04 5.76440e+01 7.14119e+01 -9.10225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50107e+04 -1.52384e+04 -1.25882e+05 3.10312e+04 -9.48512e+04 Temperature Pressure (bar) Constr. rmsd 2.96828e+02 -3.84455e-01 1.94374e-04 DD step 21087999 load imb.: force 19.1% Step Time Lambda 21088000 421760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97088e+03 1.22027e+04 4.06766e+01 8.36772e+01 -9.07796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54210e+04 -1.52141e+04 -1.26117e+05 3.14136e+04 -9.47031e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 1.77072e+02 2.07484e-04 DD step 21088499 load imb.: force 20.1% Step Time Lambda 21088500 421770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09509e+03 1.24425e+04 3.05313e+01 6.75642e+01 -9.18349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56535e+04 -1.53843e+04 -1.27237e+05 3.15509e+04 -9.56861e+04 Temperature Pressure (bar) Constr. rmsd 3.01800e+02 6.06161e+01 2.05404e-04 DD step 21088999 load imb.: force 20.5% Step Time Lambda 21089000 421780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10465e+03 1.23398e+04 4.45024e+01 5.81565e+01 -9.10845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51670e+04 -1.52971e+04 -1.26002e+05 3.12823e+04 -9.47192e+04 Temperature Pressure (bar) Constr. rmsd 2.99230e+02 -3.57390e+00 1.92231e-04 DD step 21089499 load imb.: force 20.3% Step Time Lambda 21089500 421790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15848e+03 1.22190e+04 3.81190e+01 7.04147e+01 -9.09626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51600e+04 -1.53858e+04 -1.26022e+05 3.12312e+04 -9.47911e+04 Temperature Pressure (bar) Constr. rmsd 2.98742e+02 2.25696e+01 1.91111e-04 DD step 21089999 load imb.: force 18.6% Step Time Lambda 21090000 421800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02740e+03 1.20592e+04 3.39653e+01 5.35190e+01 -9.12590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39797e+04 -1.51728e+04 -1.25237e+05 3.10154e+04 -9.42221e+04 Temperature Pressure (bar) Constr. rmsd 2.96677e+02 4.29507e+01 1.98431e-04 DD step 21090499 load imb.: force 21.8% Step Time Lambda 21090500 421810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08542e+03 1.21798e+04 3.42376e+01 6.87028e+01 -9.09632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46539e+04 -1.53850e+04 -1.25634e+05 3.13623e+04 -9.42716e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 7.13148e+00 2.04759e-04 DD step 21090999 load imb.: force 22.9% Step Time Lambda 21091000 421820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96245e+03 1.23369e+04 3.67000e+01 5.90700e+01 -9.14569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50805e+04 -1.52997e+04 -1.26442e+05 3.18410e+04 -9.46009e+04 Temperature Pressure (bar) Constr. rmsd 3.04575e+02 1.26637e+02 1.87358e-04 DD step 21091499 load imb.: force 17.7% Step Time Lambda 21091500 421830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25862e+03 1.23631e+04 1.68831e+01 6.44352e+01 -9.14239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44674e+04 -1.53905e+04 -1.25579e+05 3.19789e+04 -9.35999e+04 Temperature Pressure (bar) Constr. rmsd 3.05894e+02 -6.64942e+01 1.95218e-04 DD step 21091999 load imb.: force 17.7% Step Time Lambda 21092000 421840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20833e+03 1.25907e+04 3.50592e+01 8.85474e+01 -9.16390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53426e+04 -1.54262e+04 -1.26485e+05 3.17344e+04 -9.47507e+04 Temperature Pressure (bar) Constr. rmsd 3.03555e+02 -2.19129e+01 1.91258e-04 DD step 21092499 load imb.: force 17.7% Step Time Lambda 21092500 421850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99245e+03 1.23212e+04 2.61863e+01 4.93522e+01 -9.06750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50260e+04 -1.53831e+04 -1.25695e+05 3.17506e+04 -9.39444e+04 Temperature Pressure (bar) Constr. rmsd 3.03710e+02 9.40148e+01 1.92847e-04 DD step 21092999 load imb.: force 20.6% Step Time Lambda 21093000 421860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85177e+03 1.23276e+04 2.61592e+01 7.06252e+01 -9.13093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48806e+04 -1.53380e+04 -1.26252e+05 3.15684e+04 -9.46834e+04 Temperature Pressure (bar) Constr. rmsd 3.01967e+02 -4.99003e+01 2.01346e-04 DD step 21093499 load imb.: force 18.6% Step Time Lambda 21093500 421870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90576e+03 1.25006e+04 2.85140e+01 6.81582e+01 -9.10936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51904e+04 -1.53655e+04 -1.26146e+05 3.15695e+04 -9.45769e+04 Temperature Pressure (bar) Constr. rmsd 3.01978e+02 -3.96407e+01 1.90443e-04 DD step 21093999 load imb.: force 20.9% Step Time Lambda 21094000 421880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05486e+03 1.24231e+04 2.63661e+01 5.31601e+01 -9.11775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48916e+04 -1.54412e+04 -1.25953e+05 3.12230e+04 -9.47299e+04 Temperature Pressure (bar) Constr. rmsd 2.98663e+02 -4.04544e+01 1.95616e-04 DD step 21094499 load imb.: force 23.5% Step Time Lambda 21094500 421890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82346e+03 1.21944e+04 3.45538e+01 3.92328e+01 -9.11159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49830e+04 -1.50849e+04 -1.26092e+05 3.14044e+04 -9.46877e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 -1.21267e+01 1.91583e-04 DD step 21094999 load imb.: force 22.9% Step Time Lambda 21095000 421900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16276e+03 1.24229e+04 4.17541e+01 6.72782e+01 -9.16016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49164e+04 -1.54336e+04 -1.26257e+05 3.14966e+04 -9.47602e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 1.43456e+01 2.08889e-04 DD step 21095499 load imb.: force 20.2% Step Time Lambda 21095500 421910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11795e+03 1.22560e+04 2.65267e+01 5.49868e+01 -9.16623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46057e+04 -1.53004e+04 -1.26113e+05 3.12545e+04 -9.48584e+04 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 -8.15769e+01 1.90470e-04 DD step 21095999 load imb.: force 20.9% Step Time Lambda 21096000 421920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23591e+03 1.23632e+04 3.63959e+01 8.98683e+01 -9.15720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47629e+04 -1.53222e+04 -1.25932e+05 3.14927e+04 -9.44390e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 -4.43006e+01 1.96184e-04 DD step 21096499 load imb.: force 19.4% Step Time Lambda 21096500 421930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18397e+03 1.22443e+04 1.88659e+01 8.63450e+01 -9.11596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50354e+04 -1.52676e+04 -1.25929e+05 3.15245e+04 -9.44046e+04 Temperature Pressure (bar) Constr. rmsd 3.01547e+02 3.95319e+01 1.97235e-04 DD step 21096999 load imb.: force 21.7% Step Time Lambda 21097000 421940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94371e+03 1.22136e+04 2.90006e+01 6.34803e+01 -9.10320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49298e+04 -1.51769e+04 -1.25889e+05 3.16114e+04 -9.42774e+04 Temperature Pressure (bar) Constr. rmsd 3.02379e+02 1.02949e+02 1.96641e-04 DD step 21097499 load imb.: force 18.5% Step Time Lambda 21097500 421950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10948e+03 1.24462e+04 3.13165e+01 5.21584e+01 -9.09316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46286e+04 -1.52797e+04 -1.25201e+05 3.11814e+04 -9.40193e+04 Temperature Pressure (bar) Constr. rmsd 2.98265e+02 -3.28816e+01 2.03296e-04 DD step 21097999 load imb.: force 19.3% Step Time Lambda 21098000 421960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96485e+03 1.23399e+04 3.92357e+01 6.27116e+01 -9.12662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48740e+04 -1.51990e+04 -1.25932e+05 3.11878e+04 -9.47445e+04 Temperature Pressure (bar) Constr. rmsd 2.98327e+02 2.22228e+01 1.92043e-04 DD step 21098499 load imb.: force 18.6% Step Time Lambda 21098500 421970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12487e+03 1.22447e+04 4.53887e+01 7.31688e+01 -9.14238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46826e+04 -1.52936e+04 -1.25912e+05 3.15284e+04 -9.43835e+04 Temperature Pressure (bar) Constr. rmsd 3.01585e+02 9.37056e+00 1.99050e-04 DD step 21098999 load imb.: force 19.3% Step Time Lambda 21099000 421980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94815e+03 1.22634e+04 2.87546e+01 4.40508e+01 -9.13002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53151e+04 -1.52114e+04 -1.26542e+05 3.11418e+04 -9.54004e+04 Temperature Pressure (bar) Constr. rmsd 2.97887e+02 -5.81290e+01 1.90829e-04 DD step 21099499 load imb.: force 18.4% Step Time Lambda 21099500 421990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04196e+03 1.20679e+04 2.65855e+01 5.54235e+01 -9.16012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42095e+04 -1.52207e+04 -1.25840e+05 3.14371e+04 -9.44026e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 2.35066e+01 1.89539e-04 DD step 21099999 load imb.: force 17.2% Step Time Lambda 21100000 422000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01210e+03 1.21383e+04 2.67167e+01 6.84230e+01 -9.17574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47216e+04 -1.50133e+04 -1.26247e+05 3.18014e+04 -9.44453e+04 Temperature Pressure (bar) Constr. rmsd 3.04196e+02 1.03761e+02 2.04355e-04 DD step 21100499 load imb.: force 17.4% Step Time Lambda 21100500 422010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93419e+03 1.21856e+04 3.41181e+01 5.26078e+01 -9.06032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45760e+04 -1.52509e+04 -1.25224e+05 3.10414e+04 -9.41823e+04 Temperature Pressure (bar) Constr. rmsd 2.96926e+02 -5.86163e+01 1.96900e-04 DD step 21100999 load imb.: force 18.1% Step Time Lambda 21101000 422020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05295e+03 1.23805e+04 2.99946e+01 5.33752e+01 -9.09662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56256e+04 -1.53484e+04 -1.26423e+05 3.18425e+04 -9.45810e+04 Temperature Pressure (bar) Constr. rmsd 3.04589e+02 -2.03423e+01 1.96015e-04 DD step 21101499 load imb.: force 16.1% Step Time Lambda 21101500 422030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25552e+03 1.22330e+04 2.87006e+01 4.45556e+01 -9.11748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49613e+04 -1.53726e+04 -1.25947e+05 3.17923e+04 -9.41547e+04 Temperature Pressure (bar) Constr. rmsd 3.04109e+02 1.13375e+01 1.97479e-04 DD step 21101999 load imb.: force 20.5% Step Time Lambda 21102000 422040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05470e+03 1.23043e+04 2.00366e+01 5.68891e+01 -9.11264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51388e+04 -1.52534e+04 -1.26083e+05 3.14923e+04 -9.45904e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 2.00364e+01 2.02884e-04 DD step 21102499 load imb.: force 20.7% Step Time Lambda 21102500 422050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02604e+03 1.22656e+04 2.34638e+01 7.84716e+01 -9.15274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43015e+04 -1.51130e+04 -1.25548e+05 3.16274e+04 -9.39208e+04 Temperature Pressure (bar) Constr. rmsd 3.02532e+02 7.73805e+01 1.95061e-04 DD step 21102999 load imb.: force 17.6% Step Time Lambda 21103000 422060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11227e+03 1.21012e+04 4.38268e+01 6.87226e+01 -9.12507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53968e+04 -1.52328e+04 -1.26554e+05 3.17404e+04 -9.48138e+04 Temperature Pressure (bar) Constr. rmsd 3.03612e+02 8.10071e+01 2.00607e-04 DD step 21103499 load imb.: force 17.4% Step Time Lambda 21103500 422070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20212e+03 1.22895e+04 4.53978e+01 5.82630e+01 -9.13822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43253e+04 -1.54307e+04 -1.25543e+05 3.12977e+04 -9.42452e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 6.35947e+00 2.04470e-04 DD step 21103999 load imb.: force 16.7% Step Time Lambda 21104000 422080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25086e+03 1.20408e+04 4.36434e+01 6.17611e+01 -9.08516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44186e+04 -1.52557e+04 -1.25129e+05 3.12260e+04 -9.39028e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 -2.45508e+01 1.91888e-04 DD step 21104499 load imb.: force 19.1% Step Time Lambda 21104500 422090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04431e+03 1.22214e+04 3.76476e+01 4.51636e+01 -9.10896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54140e+04 -1.52205e+04 -1.26376e+05 3.17225e+04 -9.46533e+04 Temperature Pressure (bar) Constr. rmsd 3.03441e+02 1.84731e+01 1.96266e-04 DD step 21104999 load imb.: force 18.2% Step Time Lambda 21105000 422100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87565e+03 1.23771e+04 2.48238e+01 6.76707e+01 -9.11730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49351e+04 -1.52489e+04 -1.26012e+05 3.11330e+04 -9.48788e+04 Temperature Pressure (bar) Constr. rmsd 2.97802e+02 -5.01425e+01 1.96987e-04 DD step 21105499 load imb.: force 18.0% Step Time Lambda 21105500 422110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80990e+03 1.24405e+04 2.78111e+01 6.27933e+01 -9.11216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50040e+04 -1.53022e+04 -1.26087e+05 3.12279e+04 -9.48589e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 6.80924e+00 1.93947e-04 DD step 21105999 load imb.: force 18.2% Step Time Lambda 21106000 422120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05258e+03 1.22956e+04 3.61418e+01 6.79046e+01 -9.10098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52340e+04 -1.53941e+04 -1.26186e+05 3.11953e+04 -9.49903e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 6.85350e+01 1.85634e-04 DD step 21106499 load imb.: force 18.1% Step Time Lambda 21106500 422130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99384e+03 1.20171e+04 2.27003e+01 6.62777e+01 -9.12116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40786e+04 -1.50810e+04 -1.25271e+05 3.10661e+04 -9.42051e+04 Temperature Pressure (bar) Constr. rmsd 2.97163e+02 6.54290e+01 1.83403e-04 DD step 21106999 load imb.: force 20.9% Step Time Lambda 21107000 422140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90938e+03 1.20215e+04 1.73317e+01 6.37684e+01 -9.10493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39435e+04 -1.52378e+04 -1.25219e+05 3.12845e+04 -9.39340e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 -9.94698e+01 1.91643e-04 DD step 21107499 load imb.: force 21.0% Step Time Lambda 21107500 422150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11528e+03 1.22443e+04 3.72871e+01 7.10603e+01 -9.19319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45202e+04 -1.52745e+04 -1.26259e+05 3.19983e+04 -9.42604e+04 Temperature Pressure (bar) Constr. rmsd 3.06079e+02 -6.02432e+01 2.00652e-04 DD step 21107999 load imb.: force 23.6% Step Time Lambda 21108000 422160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13710e+03 1.25907e+04 2.82498e+01 6.05188e+01 -9.12065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59745e+04 -1.54152e+04 -1.26780e+05 3.16177e+04 -9.51620e+04 Temperature Pressure (bar) Constr. rmsd 3.02438e+02 -7.54411e+01 1.96735e-04 DD step 21108499 load imb.: force 21.7% Step Time Lambda 21108500 422170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98579e+03 1.21796e+04 4.57675e+01 7.33036e+01 -9.13535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50214e+04 -1.51974e+04 -1.26288e+05 3.10196e+04 -9.52682e+04 Temperature Pressure (bar) Constr. rmsd 2.96718e+02 -6.01593e+01 1.86218e-04 DD step 21108999 load imb.: force 21.0% Step Time Lambda 21109000 422180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09079e+03 1.21584e+04 2.42921e+01 6.18182e+01 -9.15048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47743e+04 -1.52028e+04 -1.26147e+05 3.13859e+04 -9.47607e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 1.07533e+02 1.92980e-04 DD step 21109499 load imb.: force 22.5% Step Time Lambda 21109500 422190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96808e+03 1.24485e+04 2.18891e+01 7.66484e+01 -9.14086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51312e+04 -1.52866e+04 -1.26311e+05 3.13269e+04 -9.49843e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 1.10291e+01 1.91765e-04 DD step 21109999 load imb.: force 19.6% Step Time Lambda 21110000 422200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97512e+03 1.22933e+04 3.29634e+01 4.50132e+01 -9.08153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52338e+04 -1.52892e+04 -1.25992e+05 3.15258e+04 -9.44662e+04 Temperature Pressure (bar) Constr. rmsd 3.01560e+02 7.53097e+01 2.10907e-04 DD step 21110499 load imb.: force 19.6% Step Time Lambda 21110500 422210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02405e+03 1.23468e+04 4.53927e+01 6.73441e+01 -9.13757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50956e+04 -1.52925e+04 -1.26280e+05 3.10426e+04 -9.52376e+04 Temperature Pressure (bar) Constr. rmsd 2.96937e+02 6.76339e+01 1.81474e-04 DD step 21110999 load imb.: force 18.8% Step Time Lambda 21111000 422220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13286e+03 1.21814e+04 1.83161e+01 4.90685e+01 -9.17678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49172e+04 -1.53220e+04 -1.26625e+05 3.12159e+04 -9.54094e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 -2.30340e+01 1.93176e-04 DD step 21111499 load imb.: force 19.8% Step Time Lambda 21111500 422230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26664e+03 1.20085e+04 2.85470e+01 6.02742e+01 -9.15951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51692e+04 -1.53575e+04 -1.26758e+05 3.08184e+04 -9.59394e+04 Temperature Pressure (bar) Constr. rmsd 2.94793e+02 -9.46361e+01 1.91747e-04 DD step 21111999 load imb.: force 20.4% Step Time Lambda 21112000 422240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89676e+03 1.21061e+04 5.08422e+01 8.41038e+01 -9.10007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47937e+04 -1.50307e+04 -1.25687e+05 3.17793e+04 -9.39080e+04 Temperature Pressure (bar) Constr. rmsd 3.03984e+02 1.82183e+01 2.00334e-04 DD step 21112499 load imb.: force 18.8% Step Time Lambda 21112500 422250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18417e+03 1.21289e+04 2.69668e+01 5.27923e+01 -9.17526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44006e+04 -1.53423e+04 -1.26103e+05 3.12284e+04 -9.48743e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 2.05300e+00 1.93338e-04 DD step 21112999 load imb.: force 22.7% Step Time Lambda 21113000 422260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91863e+03 1.22992e+04 3.31807e+01 6.59162e+01 -9.05304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51514e+04 -1.53379e+04 -1.25703e+05 3.14524e+04 -9.42503e+04 Temperature Pressure (bar) Constr. rmsd 3.00858e+02 -9.55310e+00 1.88196e-04 DD step 21113499 load imb.: force 17.6% Step Time Lambda 21113500 422270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85502e+03 1.23756e+04 2.61307e+01 6.18662e+01 -9.12237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51504e+04 -1.53114e+04 -1.26367e+05 3.11922e+04 -9.51747e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 -5.02689e+01 1.96951e-04 DD step 21113999 load imb.: force 18.3% Step Time Lambda 21114000 422280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30591e+03 1.21447e+04 2.20535e+01 4.87569e+01 -9.13621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53273e+04 -1.53330e+04 -1.26501e+05 3.10886e+04 -9.54124e+04 Temperature Pressure (bar) Constr. rmsd 2.97377e+02 7.48761e+00 1.92991e-04 DD step 21114499 load imb.: force 22.5% Step Time Lambda 21114500 422290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33669e+03 1.23226e+04 3.26333e+01 6.15501e+01 -9.11188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50626e+04 -1.53104e+04 -1.25738e+05 3.11409e+04 -9.45974e+04 Temperature Pressure (bar) Constr. rmsd 2.97878e+02 1.18469e+02 2.01758e-04 DD step 21114999 load imb.: force 18.6% Step Time Lambda 21115000 422300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98446e+03 1.24226e+04 4.43299e+01 6.45280e+01 -9.15002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57142e+04 -1.52633e+04 -1.26962e+05 3.13261e+04 -9.56357e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 -2.69539e+01 1.92646e-04 DD step 21115499 load imb.: force 19.8% Step Time Lambda 21115500 422310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13073e+03 1.21958e+04 2.85069e+01 7.34351e+01 -9.13472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55983e+04 -1.54235e+04 -1.26940e+05 3.12770e+04 -9.56635e+04 Temperature Pressure (bar) Constr. rmsd 2.99180e+02 -3.78042e+01 1.98791e-04 DD step 21115999 load imb.: force 19.1% Step Time Lambda 21116000 422320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11043e+03 1.20647e+04 3.24206e+01 8.41165e+01 -9.13503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44572e+04 -1.52120e+04 -1.25728e+05 3.12670e+04 -9.44608e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 -5.87171e+01 1.94678e-04 DD step 21116499 load imb.: force 20.9% Step Time Lambda 21116500 422330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09706e+03 1.23036e+04 2.74965e+01 5.09740e+01 -9.09104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47707e+04 -1.53388e+04 -1.25541e+05 3.19716e+04 -9.35692e+04 Temperature Pressure (bar) Constr. rmsd 3.05824e+02 -2.43391e+01 1.90551e-04 DD step 21116999 load imb.: force 18.4% Step Time Lambda 21117000 422340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03465e+03 1.21141e+04 3.72661e+01 6.51274e+01 -9.10618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55033e+04 -1.53187e+04 -1.26633e+05 3.12450e+04 -9.53876e+04 Temperature Pressure (bar) Constr. rmsd 2.98874e+02 -5.62620e+01 1.85137e-04 DD step 21117499 load imb.: force 21.3% Step Time Lambda 21117500 422350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96105e+03 1.19287e+04 2.60079e+01 4.84990e+01 -9.14131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48931e+04 -1.51241e+04 -1.26466e+05 3.10128e+04 -9.54531e+04 Temperature Pressure (bar) Constr. rmsd 2.96653e+02 2.14113e+01 1.92320e-04 DD step 21117999 load imb.: force 20.5% Step Time Lambda 21118000 422360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95411e+03 1.21626e+04 3.25631e+01 4.52929e+01 -9.08119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51170e+04 -1.52584e+04 -1.25993e+05 3.09121e+04 -9.50807e+04 Temperature Pressure (bar) Constr. rmsd 2.95689e+02 7.42146e+01 1.97300e-04 DD step 21118499 load imb.: force 18.7% Step Time Lambda 21118500 422370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07833e+03 1.22358e+04 3.03230e+01 7.97186e+01 -9.15721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52215e+04 -1.53215e+04 -1.26691e+05 3.13139e+04 -9.53770e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 -1.99936e+01 2.01252e-04 DD step 21118999 load imb.: force 17.3% Step Time Lambda 21119000 422380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98298e+03 1.23965e+04 1.92771e+01 5.77088e+01 -9.17469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54320e+04 -1.53761e+04 -1.27099e+05 3.09749e+04 -9.61237e+04 Temperature Pressure (bar) Constr. rmsd 2.96290e+02 -7.03393e+00 2.05468e-04 DD step 21119499 load imb.: force 18.2% Step Time Lambda 21119500 422390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16221e+03 1.20656e+04 2.64876e+01 7.43936e+01 -9.11015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50665e+04 -1.51610e+04 -1.26000e+05 3.14867e+04 -9.45137e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 9.40504e+01 1.94662e-04 DD step 21119999 load imb.: force 18.8% Step Time Lambda 21120000 422400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12851e+03 1.22511e+04 2.29001e+01 6.23960e+01 -9.18946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43250e+04 -1.52232e+04 -1.25978e+05 3.20760e+04 -9.39019e+04 Temperature Pressure (bar) Constr. rmsd 3.06823e+02 -7.68864e+01 1.97718e-04 DD step 21120499 load imb.: force 18.4% Step Time Lambda 21120500 422410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11452e+03 1.22425e+04 3.19075e+01 5.75353e+01 -9.17134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46996e+04 -1.52512e+04 -1.26218e+05 3.14943e+04 -9.47235e+04 Temperature Pressure (bar) Constr. rmsd 3.01258e+02 -3.75835e+01 1.86287e-04 DD step 21120999 load imb.: force 17.7% Step Time Lambda 21121000 422420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10085e+03 1.21459e+04 3.63130e+01 4.48556e+01 -9.14088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45306e+04 -1.50873e+04 -1.25699e+05 3.14484e+04 -9.42505e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 8.51388e+01 2.02012e-04 DD step 21121499 load imb.: force 20.9% Step Time Lambda 21121500 422430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04725e+03 1.19842e+04 3.14824e+01 4.52729e+01 -9.11547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55102e+04 -1.51555e+04 -1.26712e+05 3.17059e+04 -9.50062e+04 Temperature Pressure (bar) Constr. rmsd 3.03282e+02 -1.64501e+01 1.78541e-04 DD step 21121999 load imb.: force 22.3% Step Time Lambda 21122000 422440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91701e+03 1.20935e+04 2.72861e+01 5.77656e+01 -9.13462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44011e+04 -1.51783e+04 -1.25830e+05 3.15520e+04 -9.42780e+04 Temperature Pressure (bar) Constr. rmsd 3.01810e+02 1.32877e+01 1.95010e-04 DD step 21122499 load imb.: force 22.5% Step Time Lambda 21122500 422450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23727e+03 1.21164e+04 2.48913e+01 6.09381e+01 -9.11401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48978e+04 -1.51633e+04 -1.25762e+05 3.06916e+04 -9.50701e+04 Temperature Pressure (bar) Constr. rmsd 2.93580e+02 -6.40686e+01 1.93090e-04 DD step 21122999 load imb.: force 19.6% Step Time Lambda 21123000 422460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01035e+03 1.21160e+04 2.73010e+01 7.33664e+01 -9.08957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46812e+04 -1.51167e+04 -1.25467e+05 3.13293e+04 -9.41373e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 -8.60498e+01 1.96148e-04 DD step 21123499 load imb.: force 21.1% Step Time Lambda 21123500 422470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05873e+03 1.21640e+04 2.54885e+01 4.79064e+01 -9.13798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46160e+04 -1.53149e+04 -1.26015e+05 3.13566e+04 -9.46580e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 1.22152e+01 1.97838e-04 DD step 21123999 load imb.: force 18.2% Step Time Lambda 21124000 422480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16605e+03 1.21991e+04 3.86855e+01 5.23107e+01 -9.10702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51384e+04 -1.53200e+04 -1.26072e+05 3.16382e+04 -9.44343e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 2.57350e+01 1.94956e-04 DD step 21124499 load imb.: force 18.4% Step Time Lambda 21124500 422490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09847e+03 1.23729e+04 3.42180e+01 6.22989e+01 -9.14854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50935e+04 -1.52678e+04 -1.26279e+05 3.12525e+04 -9.50262e+04 Temperature Pressure (bar) Constr. rmsd 2.98946e+02 6.96748e+00 1.96282e-04 DD step 21124999 load imb.: force 22.6% Step Time Lambda 21125000 422500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09159e+03 1.24918e+04 3.14412e+01 8.10704e+01 -9.12486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48968e+04 -1.53350e+04 -1.25784e+05 3.09672e+04 -9.48173e+04 Temperature Pressure (bar) Constr. rmsd 2.96217e+02 -3.19669e+01 1.92721e-04 DD step 21125499 load imb.: force 19.8% Step Time Lambda 21125500 422510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14764e+03 1.22320e+04 2.56137e+01 5.21538e+01 -9.13676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48540e+04 -1.53394e+04 -1.26104e+05 3.12308e+04 -9.48728e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 1.47043e+00 2.09824e-04 DD step 21125999 load imb.: force 21.6% Step Time Lambda 21126000 422520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00912e+03 1.20849e+04 2.78590e+01 7.09280e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47604e+04 -1.51774e+04 -1.25961e+05 3.15991e+04 -9.43621e+04 Temperature Pressure (bar) Constr. rmsd 3.02261e+02 -1.85212e+01 1.94627e-04 DD step 21126499 load imb.: force 20.2% Step Time Lambda 21126500 422530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94192e+03 1.22825e+04 4.02360e+01 5.80689e+01 -9.14500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48923e+04 -1.51918e+04 -1.26211e+05 3.13063e+04 -9.49051e+04 Temperature Pressure (bar) Constr. rmsd 2.99460e+02 2.17836e+01 1.97110e-04 DD step 21126999 load imb.: force 19.1% Step Time Lambda 21127000 422540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02257e+03 1.23020e+04 2.82809e+01 6.25691e+01 -9.14488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47132e+04 -1.52107e+04 -1.25957e+05 3.14397e+04 -9.45175e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 -7.44614e+00 2.07550e-04 DD step 21127499 load imb.: force 21.5% Step Time Lambda 21127500 422550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18263e+03 1.18309e+04 1.90166e+01 9.36446e+01 -9.11796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41988e+04 -1.51851e+04 -1.25437e+05 3.16185e+04 -9.38189e+04 Temperature Pressure (bar) Constr. rmsd 3.02447e+02 5.08864e+01 1.90688e-04 DD step 21127999 load imb.: force 18.2% Step Time Lambda 21128000 422560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20221e+03 1.23020e+04 4.03956e+01 7.65599e+01 -9.08745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52972e+04 -1.54176e+04 -1.25968e+05 3.15828e+04 -9.43853e+04 Temperature Pressure (bar) Constr. rmsd 3.02105e+02 -1.66988e+01 1.89552e-04 DD step 21128499 load imb.: force 17.0% Step Time Lambda 21128500 422570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13500e+03 1.22343e+04 3.63864e+01 6.29249e+01 -9.11615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51497e+04 -1.53986e+04 -1.26241e+05 3.19774e+04 -9.42638e+04 Temperature Pressure (bar) Constr. rmsd 3.05880e+02 7.47562e+00 1.93981e-04 DD step 21128999 load imb.: force 22.7% Step Time Lambda 21129000 422580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19998e+03 1.21222e+04 2.25739e+01 7.44362e+01 -9.12230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42933e+04 -1.51895e+04 -1.25287e+05 3.09896e+04 -9.42970e+04 Temperature Pressure (bar) Constr. rmsd 2.96431e+02 -4.29146e+01 1.86835e-04 DD step 21129499 load imb.: force 20.5% Step Time Lambda 21129500 422590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15684e+03 1.21744e+04 3.84855e+01 5.54936e+01 -9.16799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40700e+04 -1.51626e+04 -1.25487e+05 3.15147e+04 -9.39727e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 -5.71744e+01 2.03951e-04 DD step 21129999 load imb.: force 22.3% Step Time Lambda 21130000 422600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12321e+03 1.23582e+04 3.07603e+01 5.78186e+01 -9.11190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49928e+04 -1.52855e+04 -1.25827e+05 3.19625e+04 -9.38648e+04 Temperature Pressure (bar) Constr. rmsd 3.05737e+02 9.62282e+01 1.98632e-04 DD step 21130499 load imb.: force 19.8% Step Time Lambda 21130500 422610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23696e+03 1.21827e+04 3.31712e+01 5.46073e+01 -9.10843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46724e+04 -1.51030e+04 -1.25352e+05 3.15017e+04 -9.38506e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 9.09818e+01 1.96936e-04 DD step 21130999 load imb.: force 16.5% Step Time Lambda 21131000 422620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09718e+03 1.22907e+04 2.37906e+01 6.07219e+01 -9.08486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54315e+04 -1.53131e+04 -1.26121e+05 3.14455e+04 -9.46753e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 3.39173e+01 1.94983e-04 DD step 21131499 load imb.: force 17.7% Step Time Lambda 21131500 422630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17161e+03 1.21443e+04 1.91384e+01 5.59220e+01 -9.15291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45987e+04 -1.52168e+04 -1.25954e+05 3.12307e+04 -9.47229e+04 Temperature Pressure (bar) Constr. rmsd 2.98737e+02 -1.56675e+01 1.93544e-04 DD step 21131999 load imb.: force 16.9% Step Time Lambda 21132000 422640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07365e+03 1.21197e+04 3.75896e+01 5.19929e+01 -9.16444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46176e+04 -1.51956e+04 -1.26175e+05 3.11590e+04 -9.50157e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 6.98138e+01 1.93158e-04 DD step 21132499 load imb.: force 21.0% Step Time Lambda 21132500 422650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08860e+03 1.22212e+04 3.19372e+01 6.78792e+01 -9.13076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48759e+04 -1.53166e+04 -1.26090e+05 3.14055e+04 -9.46848e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 -3.21334e+01 1.93434e-04 DD step 21132999 load imb.: force 19.2% Step Time Lambda 21133000 422660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25067e+03 1.23349e+04 3.18459e+01 5.10008e+01 -9.17236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51741e+04 -1.55265e+04 -1.26756e+05 3.09083e+04 -9.58475e+04 Temperature Pressure (bar) Constr. rmsd 2.95653e+02 1.27014e+00 1.90505e-04 DD step 21133499 load imb.: force 17.2% Step Time Lambda 21133500 422670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11599e+03 1.20261e+04 2.58506e+01 7.21863e+01 -9.06394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45570e+04 -1.52313e+04 -1.25188e+05 3.08058e+04 -9.43818e+04 Temperature Pressure (bar) Constr. rmsd 2.94673e+02 -4.46919e+01 1.83522e-04 DD step 21133999 load imb.: force 17.9% Step Time Lambda 21134000 422680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03186e+03 1.22378e+04 3.42522e+01 6.01227e+01 -9.17773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48806e+04 -1.53448e+04 -1.26639e+05 3.12962e+04 -9.53425e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 3.36810e+01 1.86235e-04 DD step 21134499 load imb.: force 17.5% Step Time Lambda 21134500 422690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88524e+03 1.21326e+04 2.13546e+01 6.24961e+01 -9.10843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52417e+04 -1.52766e+04 -1.26501e+05 3.15155e+04 -9.49855e+04 Temperature Pressure (bar) Constr. rmsd 3.01461e+02 8.07834e+01 1.96488e-04 DD step 21134999 load imb.: force 19.9% Step Time Lambda 21135000 422700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95878e+03 1.22659e+04 3.09503e+01 9.22560e+01 -9.09900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51630e+04 -1.51504e+04 -1.25955e+05 3.11538e+04 -9.48016e+04 Temperature Pressure (bar) Constr. rmsd 2.98001e+02 -3.26881e+01 1.87735e-04 DD step 21135499 load imb.: force 20.4% Step Time Lambda 21135500 422710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29144e+03 1.23974e+04 2.77937e+01 5.46000e+01 -9.11564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50379e+04 -1.52818e+04 -1.25705e+05 3.14366e+04 -9.42684e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 8.46323e+01 2.02531e-04 DD step 21135999 load imb.: force 18.7% Step Time Lambda 21136000 422720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09586e+03 1.20665e+04 3.31390e+01 4.41295e+01 -9.11981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50037e+04 -1.52380e+04 -1.26200e+05 3.14154e+04 -9.47847e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 4.54082e+01 1.90482e-04 DD step 21136499 load imb.: force 18.4% Step Time Lambda 21136500 422730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92054e+03 1.21151e+04 2.68363e+01 6.65483e+01 -9.12475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48663e+04 -1.51720e+04 -1.26157e+05 3.09747e+04 -9.51822e+04 Temperature Pressure (bar) Constr. rmsd 2.96288e+02 -7.45533e+01 1.81648e-04 DD step 21136999 load imb.: force 18.1% Step Time Lambda 21137000 422740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06201e+03 1.21763e+04 3.63074e+01 6.68009e+01 -9.13579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47287e+04 -1.52009e+04 -1.25946e+05 3.11851e+04 -9.47610e+04 Temperature Pressure (bar) Constr. rmsd 2.98301e+02 -2.03648e+01 1.88388e-04 DD step 21137499 load imb.: force 19.2% Step Time Lambda 21137500 422750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89693e+03 1.23789e+04 2.95529e+01 5.14443e+01 -9.11662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53071e+04 -1.53305e+04 -1.26447e+05 3.13515e+04 -9.50956e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 4.50616e+01 2.02325e-04 DD step 21137999 load imb.: force 21.0% Step Time Lambda 21138000 422760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96002e+03 1.23136e+04 3.63550e+01 6.18821e+01 -9.06076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49061e+04 -1.52246e+04 -1.25366e+05 3.12699e+04 -9.40965e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 -2.11840e+01 2.03643e-04 DD step 21138499 load imb.: force 19.6% Step Time Lambda 21138500 422770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04596e+03 1.21737e+04 2.84682e+01 5.71910e+01 -9.13169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45208e+04 -1.52681e+04 -1.25801e+05 3.14818e+04 -9.43187e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 4.17888e+01 1.94174e-04 DD step 21138999 load imb.: force 18.1% Step Time Lambda 21139000 422780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95523e+03 1.22356e+04 3.79912e+01 6.73054e+01 -9.15493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48261e+04 -1.51614e+04 -1.26241e+05 3.12698e+04 -9.49707e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 2.37623e+01 1.99830e-04 DD step 21139499 load imb.: force 18.4% Step Time Lambda 21139500 422790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20995e+03 1.20821e+04 4.07520e+01 6.92849e+01 -9.15669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46398e+04 -1.51780e+04 -1.25983e+05 3.14590e+04 -9.45236e+04 Temperature Pressure (bar) Constr. rmsd 3.00921e+02 -4.27938e+01 1.93866e-04 DD step 21139999 load imb.: force 19.5% Step Time Lambda 21140000 422800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16307e+03 1.22075e+04 1.97754e+01 6.00534e+01 -9.11702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56070e+04 -1.53958e+04 -1.26723e+05 3.11576e+04 -9.55649e+04 Temperature Pressure (bar) Constr. rmsd 2.98038e+02 1.11148e+02 2.00648e-04 DD step 21140499 load imb.: force 25.1% Step Time Lambda 21140500 422810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15722e+03 1.22957e+04 1.92044e+01 7.65396e+01 -9.09691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52733e+04 -1.53766e+04 -1.26070e+05 3.12711e+04 -9.47992e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 2.89102e+01 2.04568e-04 DD step 21140999 load imb.: force 16.8% Step Time Lambda 21141000 422820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92654e+03 1.22850e+04 2.88086e+01 4.59762e+01 -9.09239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46465e+04 -1.53402e+04 -1.25624e+05 3.10727e+04 -9.45515e+04 Temperature Pressure (bar) Constr. rmsd 2.97226e+02 -4.23277e+01 1.98837e-04 DD step 21141499 load imb.: force 17.3% Step Time Lambda 21141500 422830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02037e+03 1.23699e+04 3.76788e+01 4.69168e+01 -9.11265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49485e+04 -1.53070e+04 -1.25907e+05 3.10969e+04 -9.48103e+04 Temperature Pressure (bar) Constr. rmsd 2.97457e+02 -7.27355e+01 2.12063e-04 DD step 21141999 load imb.: force 16.7% Step Time Lambda 21142000 422840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96561e+03 1.23110e+04 3.73030e+01 5.42574e+01 -9.15913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48798e+04 -1.53408e+04 -1.26444e+05 3.12138e+04 -9.52299e+04 Temperature Pressure (bar) Constr. rmsd 2.98576e+02 1.65041e-01 1.96376e-04 DD step 21142499 load imb.: force 19.9% Step Time Lambda 21142500 422850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12162e+03 1.21499e+04 3.09503e+01 5.21537e+01 -9.12383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47616e+04 -1.52948e+04 -1.25940e+05 3.15765e+04 -9.43636e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 2.25189e+01 2.08253e-04 DD step 21142999 load imb.: force 18.1% Step Time Lambda 21143000 422860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37392e+03 1.23761e+04 2.10533e+01 6.89028e+01 -9.15362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49926e+04 -1.55505e+04 -1.26239e+05 3.12785e+04 -9.49609e+04 Temperature Pressure (bar) Constr. rmsd 2.99194e+02 -7.13393e+01 2.03514e-04 DD step 21143499 load imb.: force 24.2% Step Time Lambda 21143500 422870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14249e+03 1.21771e+04 2.00256e+01 6.18908e+01 -9.12647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45333e+04 -1.52442e+04 -1.25641e+05 3.13314e+04 -9.43094e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -7.98742e+01 1.97027e-04 DD step 21143999 load imb.: force 18.4% Step Time Lambda 21144000 422880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95659e+03 1.22229e+04 2.25263e+01 5.26335e+01 -9.08742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50988e+04 -1.52723e+04 -1.25991e+05 3.19936e+04 -9.39970e+04 Temperature Pressure (bar) Constr. rmsd 3.06034e+02 7.44853e+01 2.01207e-04 DD step 21144499 load imb.: force 18.6% Step Time Lambda 21144500 422890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10150e+03 1.21825e+04 3.98252e+01 4.88868e+01 -9.10469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47926e+04 -1.54454e+04 -1.25912e+05 3.14652e+04 -9.44470e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 2.83855e+01 1.91233e-04 DD step 21144999 load imb.: force 19.7% Step Time Lambda 21145000 422900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11556e+03 1.23636e+04 3.20052e+01 5.74290e+01 -9.12218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51602e+04 -1.53869e+04 -1.26200e+05 3.11081e+04 -9.50922e+04 Temperature Pressure (bar) Constr. rmsd 2.97564e+02 6.41677e-01 1.88314e-04 DD step 21145499 load imb.: force 19.2% Step Time Lambda 21145500 422910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95721e+03 1.22402e+04 2.64917e+01 5.86984e+01 -9.10779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49371e+04 -1.53208e+04 -1.26053e+05 3.19514e+04 -9.41018e+04 Temperature Pressure (bar) Constr. rmsd 3.05631e+02 6.06163e+00 2.01811e-04 DD step 21145999 load imb.: force 22.2% Step Time Lambda 21146000 422920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99157e+03 1.20745e+04 4.94329e+01 5.62173e+01 -9.13829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43753e+04 -1.50983e+04 -1.25685e+05 3.14661e+04 -9.42187e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 -1.24949e+02 2.02293e-04 DD step 21146499 load imb.: force 19.3% Step Time Lambda 21146500 422930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04738e+03 1.22804e+04 1.80453e+01 7.14932e+01 -9.09353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53982e+04 -1.54370e+04 -1.26353e+05 3.13257e+04 -9.50275e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 -2.14580e+01 1.96683e-04 DD step 21146999 load imb.: force 19.6% Step Time Lambda 21147000 422940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22118e+03 1.21415e+04 2.09234e+01 6.17965e+01 -9.09189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44732e+04 -1.52652e+04 -1.25212e+05 3.12038e+04 -9.40080e+04 Temperature Pressure (bar) Constr. rmsd 2.98479e+02 4.29442e+01 1.97014e-04 DD step 21147499 load imb.: force 22.0% Step Time Lambda 21147500 422950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12899e+03 1.22207e+04 3.16306e+01 5.33302e+01 -9.09979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55758e+04 -1.53379e+04 -1.26477e+05 3.06782e+04 -9.57987e+04 Temperature Pressure (bar) Constr. rmsd 2.93452e+02 8.24787e+01 1.86485e-04 DD step 21147999 load imb.: force 17.6% Step Time Lambda 21148000 422960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04605e+03 1.22080e+04 3.56646e+01 8.05958e+01 -9.12588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46404e+04 -1.51965e+04 -1.25725e+05 3.16588e+04 -9.40666e+04 Temperature Pressure (bar) Constr. rmsd 3.02832e+02 5.13228e+01 1.96434e-04 DD step 21148499 load imb.: force 19.0% Step Time Lambda 21148500 422970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11903e+03 1.20358e+04 3.44847e+01 5.46398e+01 -9.11835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47157e+04 -1.51924e+04 -1.25848e+05 3.13795e+04 -9.44682e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 2.00779e+01 1.99412e-04 DD step 21148999 load imb.: force 21.8% Step Time Lambda 21149000 422980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98693e+03 1.22336e+04 3.35846e+01 4.54514e+01 -9.13922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50105e+04 -1.53136e+04 -1.26417e+05 3.14692e+04 -9.49475e+04 Temperature Pressure (bar) Constr. rmsd 3.01018e+02 6.47093e+01 1.99153e-04 DD step 21149499 load imb.: force 22.0% Step Time Lambda 21149500 422990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15603e+03 1.23094e+04 2.82982e+01 4.75121e+01 -9.16297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51300e+04 -1.53558e+04 -1.26574e+05 3.09476e+04 -9.56268e+04 Temperature Pressure (bar) Constr. rmsd 2.96028e+02 -1.31120e+02 1.96240e-04 DD step 21149999 load imb.: force 18.4% Step Time Lambda 21150000 423000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03562e+03 1.21388e+04 4.19177e+01 9.46489e+01 -9.08350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.52990e+04 -1.25727e+05 3.12625e+04 -9.44642e+04 Temperature Pressure (bar) Constr. rmsd 2.99041e+02 3.53971e+01 1.87519e-04 DD step 21150499 load imb.: force 19.1% Step Time Lambda 21150500 423010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97256e+03 1.21835e+04 3.13714e+01 5.25528e+01 -9.13195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45422e+04 -1.52509e+04 -1.25873e+05 3.15859e+04 -9.42867e+04 Temperature Pressure (bar) Constr. rmsd 3.02135e+02 1.64191e+01 2.00429e-04 DD step 21150999 load imb.: force 18.4% Step Time Lambda 21151000 423020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08568e+03 1.19685e+04 2.66595e+01 7.30449e+01 -9.11092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43388e+04 -1.51148e+04 -1.25409e+05 3.18156e+04 -9.35933e+04 Temperature Pressure (bar) Constr. rmsd 3.04332e+02 7.84930e+01 1.98988e-04 DD step 21151499 load imb.: force 19.0% Step Time Lambda 21151500 423030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18441e+03 1.21967e+04 3.00054e+01 5.77270e+01 -9.13425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50084e+04 -1.53360e+04 -1.26218e+05 3.11006e+04 -9.51176e+04 Temperature Pressure (bar) Constr. rmsd 2.97493e+02 1.23177e+02 1.93073e-04 DD step 21151999 load imb.: force 24.9% Step Time Lambda 21152000 423040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86652e+03 1.24221e+04 2.10029e+01 4.99504e+01 -9.14204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49980e+04 -1.53688e+04 -1.26428e+05 3.15875e+04 -9.48400e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 -7.64831e+00 2.00734e-04 DD step 21152499 load imb.: force 18.5% Step Time Lambda 21152500 423050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31530e+03 1.23207e+04 2.06864e+01 4.23236e+01 -9.14135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48416e+04 -1.53247e+04 -1.25881e+05 3.15733e+04 -9.43075e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 1.30929e+01 2.00760e-04 DD step 21152999 load imb.: force 21.9% Step Time Lambda 21153000 423060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08035e+03 1.21593e+04 4.01279e+01 4.34919e+01 -9.12245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45550e+04 -1.51958e+04 -1.25652e+05 3.10840e+04 -9.45680e+04 Temperature Pressure (bar) Constr. rmsd 2.97334e+02 7.42260e+01 2.02444e-04 DD step 21153499 load imb.: force 17.7% Step Time Lambda 21153500 423070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02376e+03 1.20918e+04 3.08212e+01 5.69263e+01 -9.12869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48115e+04 -1.52980e+04 -1.26193e+05 3.14001e+04 -9.47931e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -3.82468e+01 2.09626e-04 DD step 21153999 load imb.: force 18.9% Step Time Lambda 21154000 423080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22140e+03 1.22917e+04 1.48588e+01 4.78150e+01 -9.12478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43436e+04 -1.52985e+04 -1.25314e+05 3.16558e+04 -9.36582e+04 Temperature Pressure (bar) Constr. rmsd 3.02803e+02 -6.75987e+01 2.03619e-04 DD step 21154499 load imb.: force 20.1% Step Time Lambda 21154500 423090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07363e+03 1.22697e+04 3.07215e+01 4.14178e+01 -9.05604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44879e+04 -1.52338e+04 -1.24867e+05 3.14713e+04 -9.33952e+04 Temperature Pressure (bar) Constr. rmsd 3.01039e+02 8.77532e+01 1.95908e-04 DD step 21154999 load imb.: force 18.9% Step Time Lambda 21155000 423100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14968e+03 1.22648e+04 3.03377e+01 5.06092e+01 -9.13626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46823e+04 -1.52686e+04 -1.25818e+05 3.09802e+04 -9.48378e+04 Temperature Pressure (bar) Constr. rmsd 2.96340e+02 4.12770e+01 1.85251e-04 DD step 21155499 load imb.: force 19.8% Step Time Lambda 21155500 423110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24475e+03 1.22301e+04 2.33574e+01 8.58495e+01 -9.16328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48412e+04 -1.53266e+04 -1.26217e+05 3.16255e+04 -9.45911e+04 Temperature Pressure (bar) Constr. rmsd 3.02514e+02 5.96371e+01 1.92772e-04 DD step 21155999 load imb.: force 18.0% Step Time Lambda 21156000 423120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02468e+03 1.21806e+04 2.47385e+01 6.22147e+01 -9.14170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47909e+04 -1.52785e+04 -1.26194e+05 3.14557e+04 -9.47384e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 -5.88445e+01 1.94102e-04 DD step 21156499 load imb.: force 17.0% Step Time Lambda 21156500 423130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14455e+03 1.20456e+04 2.83223e+01 5.77599e+01 -9.14275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38258e+04 -1.52340e+04 -1.25211e+05 3.16028e+04 -9.36083e+04 Temperature Pressure (bar) Constr. rmsd 3.02296e+02 -2.73023e+00 1.95267e-04 DD step 21156999 load imb.: force 19.1% Step Time Lambda 21157000 423140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10557e+03 1.23543e+04 2.29209e+01 4.12984e+01 -9.10234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48108e+04 -1.53018e+04 -1.25612e+05 3.12330e+04 -9.43789e+04 Temperature Pressure (bar) Constr. rmsd 2.98759e+02 -1.39680e+02 1.97729e-04 DD step 21157499 load imb.: force 18.1% Step Time Lambda 21157500 423150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13601e+03 1.20029e+04 3.66891e+01 6.35256e+01 -9.08929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45980e+04 -1.51336e+04 -1.25385e+05 3.09830e+04 -9.44024e+04 Temperature Pressure (bar) Constr. rmsd 2.96367e+02 6.76450e+01 1.92573e-04 DD step 21157999 load imb.: force 20.5% Step Time Lambda 21158000 423160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14134e+03 1.22232e+04 3.26056e+01 5.52734e+01 -9.13701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46576e+04 -1.52056e+04 -1.25781e+05 3.15638e+04 -9.42170e+04 Temperature Pressure (bar) Constr. rmsd 3.01923e+02 7.15620e+01 2.00766e-04 DD step 21158499 load imb.: force 22.0% Step Time Lambda 21158500 423170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98657e+03 1.21552e+04 2.48634e+01 4.92335e+01 -9.06970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50891e+04 -1.51536e+04 -1.25724e+05 3.10066e+04 -9.47173e+04 Temperature Pressure (bar) Constr. rmsd 2.96593e+02 8.84779e-01 2.01002e-04 DD step 21158999 load imb.: force 18.5% Step Time Lambda 21159000 423180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07343e+03 1.21680e+04 3.33048e+01 5.60392e+01 -9.12566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45933e+04 -1.51916e+04 -1.25711e+05 3.13076e+04 -9.44032e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 -4.21164e+01 1.94405e-04 DD step 21159499 load imb.: force 19.9% Step Time Lambda 21159500 423190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25936e+03 1.21352e+04 3.92559e+01 8.61773e+01 -9.13236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46937e+04 -1.51495e+04 -1.25647e+05 3.14619e+04 -9.41849e+04 Temperature Pressure (bar) Constr. rmsd 3.00949e+02 -4.15017e+01 2.00802e-04 DD step 21159999 load imb.: force 19.1% Step Time Lambda 21160000 423200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13964e+03 1.23260e+04 5.42751e+01 6.82429e+01 -9.17486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45061e+04 -1.52110e+04 -1.25877e+05 3.14063e+04 -9.44711e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 -1.26413e+00 2.02408e-04 DD step 21160499 load imb.: force 21.1% Step Time Lambda 21160500 423210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02715e+03 1.24655e+04 4.35348e+01 9.65427e+01 -9.10830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57055e+04 -1.53783e+04 -1.26534e+05 3.12448e+04 -9.52892e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 5.58600e+01 1.95770e-04 DD step 21160999 load imb.: force 23.7% Step Time Lambda 21161000 423220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94981e+03 1.21487e+04 3.49112e+01 6.29909e+01 -9.09253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48853e+04 -1.52327e+04 -1.25847e+05 3.14342e+04 -9.44128e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 2.19689e+01 1.87563e-04 DD step 21161499 load imb.: force 22.8% Step Time Lambda 21161500 423230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05916e+03 1.23883e+04 3.61087e+01 6.35585e+01 -9.10959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48568e+04 -1.53998e+04 -1.25805e+05 3.10725e+04 -9.47329e+04 Temperature Pressure (bar) Constr. rmsd 2.97224e+02 -6.25928e+01 1.99192e-04 DD step 21161999 load imb.: force 21.6% Step Time Lambda 21162000 423240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99964e+03 1.20622e+04 2.33894e+01 6.25700e+01 -9.07426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49612e+04 -1.51220e+04 -1.25678e+05 3.10501e+04 -9.46279e+04 Temperature Pressure (bar) Constr. rmsd 2.97009e+02 -4.08566e+01 2.05766e-04 DD step 21162499 load imb.: force 18.6% Step Time Lambda 21162500 423250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10023e+03 1.22990e+04 2.53622e+01 7.58050e+01 -9.14832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.52553e+04 -1.25962e+05 3.12936e+04 -9.46679e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 -9.22487e+00 2.00589e-04 DD step 21162999 load imb.: force 19.9% Step Time Lambda 21163000 423260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11305e+03 1.21601e+04 3.72846e+01 6.65258e+01 -9.13783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50079e+04 -1.52806e+04 -1.26290e+05 3.13415e+04 -9.49483e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 5.85397e+01 1.93918e-04 DD step 21163499 load imb.: force 18.1% Step Time Lambda 21163500 423270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25178e+03 1.20206e+04 4.00823e+01 7.58857e+01 -9.13972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44763e+04 -1.52245e+04 -1.25710e+05 3.09005e+04 -9.48092e+04 Temperature Pressure (bar) Constr. rmsd 2.95578e+02 -1.08198e+02 1.90063e-04 DD step 21163999 load imb.: force 19.3% Step Time Lambda 21164000 423280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15518e+03 1.23370e+04 1.76184e+01 4.34140e+01 -9.11269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46607e+04 -1.53332e+04 -1.25568e+05 3.11079e+04 -9.44597e+04 Temperature Pressure (bar) Constr. rmsd 2.97562e+02 -6.83764e+01 1.90242e-04 DD step 21164499 load imb.: force 18.1% Step Time Lambda 21164500 423290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10527e+03 1.23164e+04 2.81868e+01 5.87386e+01 -9.13879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51721e+04 -1.53395e+04 -1.26391e+05 3.16901e+04 -9.47008e+04 Temperature Pressure (bar) Constr. rmsd 3.03131e+02 4.35595e+01 2.08399e-04 DD step 21164999 load imb.: force 19.3% Step Time Lambda 21165000 423300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10776e+03 1.21226e+04 3.17122e+01 5.44831e+01 -9.13638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43755e+04 -1.51395e+04 -1.25562e+05 3.11899e+04 -9.43724e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 -1.02487e+02 1.89956e-04 DD step 21165499 load imb.: force 18.9% Step Time Lambda 21165500 423310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91161e+03 1.22932e+04 2.64572e+01 7.29213e+01 -9.14114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48498e+04 -1.51834e+04 -1.26140e+05 3.12732e+04 -9.48673e+04 Temperature Pressure (bar) Constr. rmsd 2.99143e+02 1.94545e+00 2.05114e-04 DD step 21165999 load imb.: force 20.6% Step Time Lambda 21166000 423320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93233e+03 1.22077e+04 1.88514e+01 5.90457e+01 -9.12286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45979e+04 -1.51174e+04 -1.25726e+05 3.15347e+04 -9.41913e+04 Temperature Pressure (bar) Constr. rmsd 3.01645e+02 1.23119e+02 1.99556e-04 DD step 21166499 load imb.: force 20.0% Step Time Lambda 21166500 423330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91162e+03 1.22254e+04 2.93886e+01 5.68423e+01 -9.05663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46472e+04 -1.52401e+04 -1.25230e+05 3.16316e+04 -9.35987e+04 Temperature Pressure (bar) Constr. rmsd 3.02572e+02 9.50752e+00 1.95596e-04 DD step 21166999 load imb.: force 18.7% Step Time Lambda 21167000 423340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02323e+03 1.22819e+04 2.42758e+01 6.49228e+01 -9.13613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49969e+04 -1.51880e+04 -1.26152e+05 3.14524e+04 -9.46995e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 -5.47780e+01 2.08279e-04 DD step 21167499 load imb.: force 19.1% Step Time Lambda 21167500 423350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86840e+03 1.23372e+04 4.28654e+01 8.63187e+01 -9.17682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46230e+04 -1.51726e+04 -1.26229e+05 3.11441e+04 -9.50849e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 3.92943e+01 1.90393e-04 DD step 21167999 load imb.: force 17.2% Step Time Lambda 21168000 423360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88828e+03 1.24957e+04 4.77268e+01 4.22747e+01 -9.10444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56783e+04 -1.53404e+04 -1.26589e+05 3.17088e+04 -9.48803e+04 Temperature Pressure (bar) Constr. rmsd 3.03310e+02 7.71071e+01 2.07922e-04 DD step 21168499 load imb.: force 18.2% Step Time Lambda 21168500 423370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82086e+03 1.23058e+04 2.67064e+01 5.96648e+01 -9.08532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45020e+04 -1.51160e+04 -1.25258e+05 3.13829e+04 -9.38754e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 6.53450e+01 2.06402e-04 DD step 21168999 load imb.: force 16.9% Step Time Lambda 21169000 423380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11926e+03 1.23915e+04 2.90587e+01 8.17259e+01 -9.14115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56125e+04 -1.53591e+04 -1.26762e+05 3.11548e+04 -9.56069e+04 Temperature Pressure (bar) Constr. rmsd 2.98010e+02 -2.25896e+01 1.87920e-04 DD step 21169499 load imb.: force 20.1% Step Time Lambda 21169500 423390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15385e+03 1.20868e+04 2.91969e+01 6.31531e+01 -9.11759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47994e+04 -1.52187e+04 -1.25861e+05 3.11984e+04 -9.46626e+04 Temperature Pressure (bar) Constr. rmsd 2.98428e+02 -1.70655e+01 2.08751e-04 DD step 21169999 load imb.: force 18.3% Step Time Lambda 21170000 423400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18671e+03 1.22011e+04 1.97689e+01 7.64332e+01 -9.10024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52276e+04 -1.54403e+04 -1.26186e+05 3.11533e+04 -9.50330e+04 Temperature Pressure (bar) Constr. rmsd 2.97996e+02 -6.62926e+01 1.88516e-04 DD step 21170499 load imb.: force 19.1% Step Time Lambda 21170500 423410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99377e+03 1.19378e+04 2.24871e+01 8.34295e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48457e+04 -1.51180e+04 -1.25959e+05 3.12953e+04 -9.46640e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 -2.10017e+01 1.91235e-04 DD step 21170999 load imb.: force 21.0% Step Time Lambda 21171000 423420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12173e+03 1.22111e+04 8.12883e+00 4.46177e+01 -9.12889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45422e+04 -1.51870e+04 -1.25633e+05 3.14543e+04 -9.41783e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 -1.88341e+01 2.12900e-04 DD step 21171499 load imb.: force 17.9% Step Time Lambda 21171500 423430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02431e+03 1.22477e+04 5.44874e+01 5.05800e+01 -9.15935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45231e+04 -1.54124e+04 -1.26152e+05 3.11379e+04 -9.50140e+04 Temperature Pressure (bar) Constr. rmsd 2.97849e+02 -1.23096e+02 1.85752e-04 DD step 21171999 load imb.: force 19.7% Step Time Lambda 21172000 423440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98675e+03 1.20270e+04 3.47939e+01 6.41961e+01 -9.17619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40404e+04 -1.51113e+04 -1.25801e+05 3.13847e+04 -9.44162e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 -7.80055e+00 1.84722e-04 DD step 21172499 load imb.: force 18.8% Step Time Lambda 21172500 423450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00261e+03 1.23849e+04 2.25176e+01 7.10975e+01 -9.11696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49491e+04 -1.53893e+04 -1.26027e+05 3.12658e+04 -9.47611e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 -9.46005e+01 1.87318e-04 DD step 21172999 load imb.: force 19.6% Step Time Lambda 21173000 423460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02369e+03 1.21349e+04 2.79328e+01 4.75670e+01 -9.08572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48602e+04 -1.52204e+04 -1.25704e+05 3.17202e+04 -9.39834e+04 Temperature Pressure (bar) Constr. rmsd 3.03419e+02 3.56253e+01 1.94495e-04 DD step 21173499 load imb.: force 20.1% Step Time Lambda 21173500 423470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08999e+03 1.22667e+04 2.27388e+01 6.26324e+01 -9.13476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48912e+04 -1.51490e+04 -1.25946e+05 3.16524e+04 -9.42934e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 2.72700e+01 1.92459e-04 DD step 21173999 load imb.: force 18.1% Step Time Lambda 21174000 423480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01433e+03 1.22104e+04 2.72085e+01 8.41684e+01 -9.07829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45672e+04 -1.53049e+04 -1.25319e+05 3.19490e+04 -9.33698e+04 Temperature Pressure (bar) Constr. rmsd 3.05608e+02 -4.89132e+01 2.09323e-04 DD step 21174499 load imb.: force 20.7% Step Time Lambda 21174500 423490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08496e+03 1.23349e+04 2.53822e+01 4.90726e+01 -9.13944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52650e+04 -1.52666e+04 -1.26432e+05 3.11534e+04 -9.52782e+04 Temperature Pressure (bar) Constr. rmsd 2.97997e+02 2.96468e+00 2.05599e-04 DD step 21174999 load imb.: force 19.7% Step Time Lambda 21175000 423500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23272e+03 1.23267e+04 2.78688e+01 5.29171e+01 -9.11786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55127e+04 -1.53578e+04 -1.26409e+05 3.11422e+04 -9.52667e+04 Temperature Pressure (bar) Constr. rmsd 2.97890e+02 1.52470e+01 2.00723e-04 DD step 21175499 load imb.: force 21.0% Step Time Lambda 21175500 423510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07361e+03 1.20718e+04 3.62589e+01 5.51583e+01 -9.14638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48625e+04 -1.52549e+04 -1.26344e+05 3.11096e+04 -9.52349e+04 Temperature Pressure (bar) Constr. rmsd 2.97578e+02 2.93798e+01 1.84669e-04 DD step 21175999 load imb.: force 21.5% Step Time Lambda 21176000 423520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09295e+03 1.21655e+04 1.98463e+01 4.50241e+01 -9.06560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49159e+04 -1.51184e+04 -1.25367e+05 3.12261e+04 -9.41408e+04 Temperature Pressure (bar) Constr. rmsd 2.98693e+02 3.91688e+01 1.96360e-04 DD step 21176499 load imb.: force 18.6% Step Time Lambda 21176500 423530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15833e+03 1.22583e+04 2.99605e+01 5.23912e+01 -9.09743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49224e+04 -1.53609e+04 -1.25759e+05 3.11799e+04 -9.45787e+04 Temperature Pressure (bar) Constr. rmsd 2.98251e+02 3.36221e+01 1.96713e-04 DD step 21176999 load imb.: force 19.3% Step Time Lambda 21177000 423540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94140e+03 1.21606e+04 3.04726e+01 7.81274e+01 -9.09217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47714e+04 -1.51664e+04 -1.25649e+05 3.15857e+04 -9.40632e+04 Temperature Pressure (bar) Constr. rmsd 3.02133e+02 -2.66427e+01 2.00608e-04 DD step 21177499 load imb.: force 18.9% Step Time Lambda 21177500 423550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09822e+03 1.22993e+04 2.29651e+01 6.21964e+01 -9.12625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43501e+04 -1.51128e+04 -1.25243e+05 3.15293e+04 -9.37135e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 2.96537e+01 1.90705e-04 DD step 21177999 load imb.: force 19.5% Step Time Lambda 21178000 423560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05194e+03 1.20946e+04 2.21011e+01 7.14982e+01 -9.10181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47657e+04 -1.51441e+04 -1.25688e+05 3.15858e+04 -9.41020e+04 Temperature Pressure (bar) Constr. rmsd 3.02133e+02 1.83525e+02 2.03018e-04 DD step 21178499 load imb.: force 19.0% Step Time Lambda 21178500 423570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07141e+03 1.20569e+04 3.92315e+01 6.07021e+01 -9.13642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47657e+04 -1.52160e+04 -1.26118e+05 3.09136e+04 -9.52041e+04 Temperature Pressure (bar) Constr. rmsd 2.95704e+02 -1.58251e+00 1.92143e-04 DD step 21178999 load imb.: force 18.1% Step Time Lambda 21179000 423580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18382e+03 1.23656e+04 2.17342e+01 5.29059e+01 -9.12640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45613e+04 -1.53567e+04 -1.25558e+05 3.17661e+04 -9.37919e+04 Temperature Pressure (bar) Constr. rmsd 3.03858e+02 -8.25735e+01 1.92276e-04 DD step 21179499 load imb.: force 27.1% Step Time Lambda 21179500 423590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95864e+03 1.21344e+04 2.68568e+01 4.76087e+01 -9.10052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46189e+04 -1.51918e+04 -1.25648e+05 3.13224e+04 -9.43260e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 4.47564e+01 1.90548e-04 DD step 21179999 load imb.: force 26.1% Step Time Lambda 21180000 423600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12249e+03 1.20973e+04 2.68976e+01 6.20003e+01 -9.11476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48723e+04 -1.52790e+04 -1.25990e+05 3.17169e+04 -9.42731e+04 Temperature Pressure (bar) Constr. rmsd 3.03388e+02 2.39843e+01 1.86850e-04 DD step 21180499 load imb.: force 18.7% Step Time Lambda 21180500 423610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05254e+03 1.25263e+04 2.34521e+01 5.92163e+01 -9.06652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52330e+04 -1.52971e+04 -1.25534e+05 3.16200e+04 -9.39137e+04 Temperature Pressure (bar) Constr. rmsd 3.02461e+02 -5.25272e+01 2.03026e-04 DD step 21180999 load imb.: force 21.2% Step Time Lambda 21181000 423620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03524e+03 1.21701e+04 3.27192e+01 4.83324e+01 -9.05902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47153e+04 -1.51513e+04 -1.25170e+05 3.13520e+04 -9.38185e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 -3.10234e+01 1.99103e-04 DD step 21181499 load imb.: force 21.0% Step Time Lambda 21181500 423630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17553e+03 1.23016e+04 2.64847e+01 6.84742e+01 -9.09692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44283e+04 -1.52821e+04 -1.25107e+05 3.13219e+04 -9.37856e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 -5.75318e+01 1.92073e-04 DD step 21181999 load imb.: force 20.8% Step Time Lambda 21182000 423640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06624e+03 1.20398e+04 3.50816e+01 4.25497e+01 -9.08849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49862e+04 -1.52250e+04 -1.25912e+05 3.13571e+04 -9.45554e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 2.15780e+01 2.01103e-04 DD step 21182499 load imb.: force 17.5% Step Time Lambda 21182500 423650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92895e+03 1.23031e+04 2.08877e+01 5.48698e+01 -9.13932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49319e+04 -1.53286e+04 -1.26346e+05 3.12726e+04 -9.50733e+04 Temperature Pressure (bar) Constr. rmsd 2.99138e+02 -4.32997e+01 1.98565e-04 DD step 21182999 load imb.: force 19.8% Step Time Lambda 21183000 423660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15294e+03 1.23975e+04 3.11937e+01 8.17891e+01 -9.16619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53591e+04 -1.52974e+04 -1.26655e+05 3.12818e+04 -9.53731e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 -1.60033e+01 1.99526e-04 DD step 21183499 load imb.: force 19.2% Step Time Lambda 21183500 423670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12944e+03 1.22169e+04 2.60827e+01 6.28313e+01 -9.11742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46864e+04 -1.53150e+04 -1.25740e+05 3.12026e+04 -9.45376e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 5.24145e+01 1.97582e-04 DD step 21183999 load imb.: force 17.9% Step Time Lambda 21184000 423680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16611e+03 1.23361e+04 3.81213e+01 8.01321e+01 -9.09167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46192e+04 -1.52791e+04 -1.25194e+05 3.15172e+04 -9.36773e+04 Temperature Pressure (bar) Constr. rmsd 3.01477e+02 3.14528e+01 1.99505e-04 DD step 21184499 load imb.: force 18.7% Step Time Lambda 21184500 423690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10801e+03 1.23525e+04 4.64210e+01 4.37948e+01 -9.16337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46425e+04 -1.53731e+04 -1.26099e+05 3.14041e+04 -9.46945e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 1.36075e+01 1.93695e-04 Writing checkpoint, step 21184565 at Fri Nov 28 03:17:35 2014 DD step 21184999 load imb.: force 20.9% Step Time Lambda 21185000 423700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02999e+03 1.23074e+04 3.50164e+01 7.29986e+01 -9.09975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56856e+04 -1.53966e+04 -1.26634e+05 3.11753e+04 -9.54590e+04 Temperature Pressure (bar) Constr. rmsd 2.98207e+02 5.75553e+01 1.95013e-04 DD step 21185499 load imb.: force 21.1% Step Time Lambda 21185500 423710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25589e+03 1.21014e+04 2.88795e+01 4.17635e+01 -9.16385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38960e+04 -1.51349e+04 -1.25241e+05 3.16930e+04 -9.35484e+04 Temperature Pressure (bar) Constr. rmsd 3.03159e+02 5.75838e+01 1.99713e-04 DD step 21185999 load imb.: force 18.0% Step Time Lambda 21186000 423720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17133e+03 1.22697e+04 2.86766e+01 4.63413e+01 -9.13076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48609e+04 -1.54030e+04 -1.26055e+05 3.08480e+04 -9.52075e+04 Temperature Pressure (bar) Constr. rmsd 2.95076e+02 -3.57631e+01 1.90951e-04 DD step 21186499 load imb.: force 20.5% Step Time Lambda 21186500 423730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95650e+03 1.21510e+04 3.86928e+01 6.24859e+01 -9.15570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48796e+04 -1.51532e+04 -1.26381e+05 3.10891e+04 -9.52919e+04 Temperature Pressure (bar) Constr. rmsd 2.97383e+02 -4.87538e+00 1.88830e-04 DD step 21186999 load imb.: force 19.9% Step Time Lambda 21187000 423740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82741e+03 1.21231e+04 2.99611e+01 5.29647e+01 -9.13237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43221e+04 -1.51581e+04 -1.25770e+05 3.14652e+04 -9.43052e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 9.32847e+00 1.91409e-04 DD step 21187499 load imb.: force 23.5% Step Time Lambda 21187500 423750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08776e+03 1.20113e+04 3.60987e+01 8.28064e+01 -9.13030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46776e+04 -1.52024e+04 -1.25965e+05 3.10634e+04 -9.49016e+04 Temperature Pressure (bar) Constr. rmsd 2.97137e+02 1.27284e+00 1.81759e-04 DD step 21187999 load imb.: force 17.5% Step Time Lambda 21188000 423760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96661e+03 1.22462e+04 2.92131e+01 5.90668e+01 -9.10110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48513e+04 -1.51453e+04 -1.25707e+05 3.11145e+04 -9.45922e+04 Temperature Pressure (bar) Constr. rmsd 2.97625e+02 -1.67339e+00 2.03362e-04 DD step 21188499 load imb.: force 18.3% Step Time Lambda 21188500 423770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25189e+03 1.20568e+04 3.19091e+01 6.91729e+01 -9.14608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47266e+04 -1.51402e+04 -1.25918e+05 3.10095e+04 -9.49083e+04 Temperature Pressure (bar) Constr. rmsd 2.96621e+02 4.97187e+01 1.95994e-04 DD step 21188999 load imb.: force 16.5% Step Time Lambda 21189000 423780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02694e+03 1.22406e+04 3.38619e+01 4.75891e+01 -9.12103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48002e+04 -1.53287e+04 -1.25990e+05 3.16309e+04 -9.43592e+04 Temperature Pressure (bar) Constr. rmsd 3.02565e+02 3.29631e+00 2.01273e-04 DD step 21189499 load imb.: force 17.1% Step Time Lambda 21189500 423790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13518e+03 1.23627e+04 3.61585e+01 7.63068e+01 -9.15139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46616e+04 -1.53223e+04 -1.25887e+05 3.22462e+04 -9.36412e+04 Temperature Pressure (bar) Constr. rmsd 3.08451e+02 -4.09197e+01 2.10293e-04 DD step 21189999 load imb.: force 19.2% Step Time Lambda 21190000 423800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20793e+03 1.21492e+04 2.58412e+01 6.91552e+01 -9.13253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50636e+04 -1.51590e+04 -1.26096e+05 3.18154e+04 -9.42804e+04 Temperature Pressure (bar) Constr. rmsd 3.04330e+02 7.90416e+01 2.05761e-04 DD step 21190499 load imb.: force 20.3% Step Time Lambda 21190500 423810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21913e+03 1.22071e+04 3.39196e+01 5.24213e+01 -9.08886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48031e+04 -1.51560e+04 -1.25335e+05 3.17037e+04 -9.36314e+04 Temperature Pressure (bar) Constr. rmsd 3.03261e+02 1.44753e+02 1.90503e-04 DD step 21190999 load imb.: force 20.6% Step Time Lambda 21191000 423820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06830e+03 1.22465e+04 2.69198e+01 5.20973e+01 -9.14311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46363e+04 -1.52094e+04 -1.25883e+05 3.17163e+04 -9.41667e+04 Temperature Pressure (bar) Constr. rmsd 3.03382e+02 -1.90225e+01 1.92116e-04 DD step 21191499 load imb.: force 22.2% Step Time Lambda 21191500 423830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19763e+03 1.22903e+04 3.48969e+01 5.35578e+01 -9.08619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45346e+04 -1.52682e+04 -1.25088e+05 3.10473e+04 -9.40410e+04 Temperature Pressure (bar) Constr. rmsd 2.96983e+02 -3.78465e+01 1.94224e-04 DD step 21191999 load imb.: force 21.5% Step Time Lambda 21192000 423840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03138e+03 1.22422e+04 2.93153e+01 7.04150e+01 -9.14873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45328e+04 -1.52334e+04 -1.25880e+05 3.11542e+04 -9.47260e+04 Temperature Pressure (bar) Constr. rmsd 2.98005e+02 -4.28053e+01 1.81710e-04 DD step 21192499 load imb.: force 18.8% Step Time Lambda 21192500 423850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98646e+03 1.22799e+04 4.31128e+01 4.86213e+01 -9.18569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43628e+04 -1.53332e+04 -1.26195e+05 3.18765e+04 -9.43184e+04 Temperature Pressure (bar) Constr. rmsd 3.04914e+02 -4.86600e+00 2.00293e-04 DD step 21192999 load imb.: force 19.6% Step Time Lambda 21193000 423860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04127e+03 1.25286e+04 2.27345e+01 7.53747e+01 -9.09280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52990e+04 -1.52523e+04 -1.25811e+05 3.13050e+04 -9.45063e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 7.99854e+01 1.95464e-04 DD step 21193499 load imb.: force 20.8% Step Time Lambda 21193500 423870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41633e+03 1.21169e+04 4.42915e+01 5.56803e+01 -9.11465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44400e+04 -1.53206e+04 -1.25274e+05 3.09159e+04 -9.43580e+04 Temperature Pressure (bar) Constr. rmsd 2.95725e+02 -5.56319e+01 1.86364e-04 DD step 21193999 load imb.: force 19.1% Step Time Lambda 21194000 423880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93859e+03 1.21494e+04 2.88002e+01 5.98750e+01 -9.15171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47052e+04 -1.51357e+04 -1.26181e+05 3.15041e+04 -9.46772e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 4.60554e+01 1.97263e-04 DD step 21194499 load imb.: force 19.1% Step Time Lambda 21194500 423890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05954e+03 1.21042e+04 3.23991e+01 5.78699e+01 -9.07172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47119e+04 -1.51519e+04 -1.25327e+05 3.10413e+04 -9.42856e+04 Temperature Pressure (bar) Constr. rmsd 2.96925e+02 4.50882e+01 1.93945e-04 DD step 21194999 load imb.: force 18.3% Step Time Lambda 21195000 423900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08324e+03 1.23585e+04 1.99109e+01 4.42768e+01 -9.12529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53300e+04 -1.53085e+04 -1.26385e+05 3.18037e+04 -9.45817e+04 Temperature Pressure (bar) Constr. rmsd 3.04218e+02 5.30352e+01 1.97119e-04 DD step 21195499 load imb.: force 18.5% Step Time Lambda 21195500 423910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08805e+03 1.22395e+04 2.11550e+01 5.36441e+01 -9.14437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46572e+04 -1.53628e+04 -1.26061e+05 3.06781e+04 -9.53833e+04 Temperature Pressure (bar) Constr. rmsd 2.93451e+02 -3.29484e+01 1.86906e-04 DD step 21195999 load imb.: force 21.1% Step Time Lambda 21196000 423920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90118e+03 1.21934e+04 2.93576e+01 6.04642e+01 -9.10701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54318e+04 -1.52544e+04 -1.26572e+05 3.12549e+04 -9.53170e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 -6.05139e+01 2.00124e-04 DD step 21196499 load imb.: force 21.5% Step Time Lambda 21196500 423930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05752e+03 1.21452e+04 2.47529e+01 7.68624e+01 -9.18045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43809e+04 -1.50646e+04 -1.25946e+05 3.16066e+04 -9.43390e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 4.74999e+00 1.94452e-04 DD step 21196999 load imb.: force 19.4% Step Time Lambda 21197000 423940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09763e+03 1.23030e+04 2.18371e+01 3.80923e+01 -9.09873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51542e+04 -1.53519e+04 -1.26033e+05 3.13793e+04 -9.46537e+04 Temperature Pressure (bar) Constr. rmsd 3.00158e+02 7.30796e+01 1.99769e-04 DD step 21197499 load imb.: force 19.5% Step Time Lambda 21197500 423950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95554e+03 1.20844e+04 2.35754e+01 7.61442e+01 -9.12732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50422e+04 -1.52698e+04 -1.26445e+05 3.10728e+04 -9.53727e+04 Temperature Pressure (bar) Constr. rmsd 2.97226e+02 -8.61296e+01 1.96568e-04 DD step 21197999 load imb.: force 18.2% Step Time Lambda 21198000 423960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03697e+03 1.23541e+04 2.34046e+01 7.72667e+01 -9.12671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49946e+04 -1.52893e+04 -1.26059e+05 3.13305e+04 -9.47288e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 -6.39692e+01 1.98881e-04 DD step 21198499 load imb.: force 16.5% Step Time Lambda 21198500 423970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14507e+03 1.21869e+04 4.26621e+01 5.66037e+01 -9.11242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46309e+04 -1.52218e+04 -1.25546e+05 3.10691e+04 -9.44765e+04 Temperature Pressure (bar) Constr. rmsd 2.97192e+02 1.34298e+01 2.00800e-04 DD step 21198999 load imb.: force 21.1% Step Time Lambda 21199000 423980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34250e+03 1.22745e+04 3.88082e+01 5.66121e+01 -9.07776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55308e+04 -1.53226e+04 -1.25919e+05 3.14305e+04 -9.44881e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 6.80466e+01 2.14603e-04 DD step 21199499 load imb.: force 18.2% Step Time Lambda 21199500 423990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27314e+03 1.23985e+04 3.24851e+01 8.80777e+01 -9.10795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57674e+04 -1.53337e+04 -1.26389e+05 3.15993e+04 -9.47893e+04 Temperature Pressure (bar) Constr. rmsd 3.02262e+02 -3.23824e+01 1.94134e-04 DD step 21199999 load imb.: force 17.6% Step Time Lambda 21200000 424000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05727e+03 1.21607e+04 2.22587e+01 8.26576e+01 -9.10611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44292e+04 -1.51134e+04 -1.25281e+05 3.13731e+04 -9.39077e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 3.55806e+01 1.94209e-04 DD step 21200499 load imb.: force 19.4% Step Time Lambda 21200500 424010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92932e+03 1.22867e+04 2.97020e+01 5.67157e+01 -9.07820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52467e+04 -1.51989e+04 -1.25925e+05 3.16396e+04 -9.42857e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 4.64839e+01 2.13500e-04 DD step 21200999 load imb.: force 17.7% Step Time Lambda 21201000 424020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03318e+03 1.23296e+04 1.18704e+01 5.73195e+01 -9.12873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50003e+04 -1.52067e+04 -1.26062e+05 3.12852e+04 -9.47771e+04 Temperature Pressure (bar) Constr. rmsd 2.99258e+02 1.55138e+01 1.99220e-04 DD step 21201499 load imb.: force 20.6% Step Time Lambda 21201500 424030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10867e+03 1.22067e+04 1.67646e+01 4.73501e+01 -9.13894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44399e+04 -1.53272e+04 -1.25777e+05 3.08954e+04 -9.48815e+04 Temperature Pressure (bar) Constr. rmsd 2.95530e+02 -3.22265e+01 1.93036e-04 DD step 21201999 load imb.: force 17.8% Step Time Lambda 21202000 424040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01250e+03 1.23974e+04 3.56422e+01 6.12348e+01 -9.11204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47597e+04 -1.51919e+04 -1.25565e+05 3.13864e+04 -9.41789e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 -2.90649e+01 2.00523e-04 DD step 21202499 load imb.: force 19.6% Step Time Lambda 21202500 424050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09803e+03 1.21005e+04 3.80511e+01 4.97741e+01 -9.19521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45263e+04 -1.51998e+04 -1.26392e+05 3.17616e+04 -9.46303e+04 Temperature Pressure (bar) Constr. rmsd 3.03815e+02 -1.48150e+01 1.97206e-04 DD step 21202999 load imb.: force 18.8% Step Time Lambda 21203000 424060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08139e+03 1.24778e+04 4.05337e+01 5.00703e+01 -9.11888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52013e+04 -1.53655e+04 -1.26106e+05 3.13433e+04 -9.47625e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -3.60966e+01 1.94055e-04 DD step 21203499 load imb.: force 18.7% Step Time Lambda 21203500 424070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24240e+03 1.21199e+04 2.98195e+01 8.77096e+01 -9.08297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52376e+04 -1.52781e+04 -1.25866e+05 3.12948e+04 -9.45708e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 -2.36275e+01 1.90297e-04 DD step 21203999 load imb.: force 17.2% Step Time Lambda 21204000 424080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08185e+03 1.22190e+04 3.30368e+01 5.29616e+01 -9.11119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47162e+04 -1.53209e+04 -1.25762e+05 3.13668e+04 -9.43953e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 2.90707e+01 1.97333e-04 DD step 21204499 load imb.: force 16.3% Step Time Lambda 21204500 424090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96082e+03 1.23369e+04 2.40501e+01 7.15694e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50846e+04 -1.51576e+04 -1.25932e+05 3.15274e+04 -9.44042e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -6.79291e+01 2.04225e-04 DD step 21204999 load imb.: force 20.4% Step Time Lambda 21205000 424100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10932e+03 1.21575e+04 2.80799e+01 7.98768e+01 -9.20889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43058e+04 -1.52214e+04 -1.26241e+05 3.15834e+04 -9.46579e+04 Temperature Pressure (bar) Constr. rmsd 3.02111e+02 -2.15456e+01 2.00586e-04 DD step 21205499 load imb.: force 17.2% Step Time Lambda 21205500 424110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19205e+03 1.21257e+04 3.79586e+01 6.31594e+01 -9.08875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45799e+04 -1.51737e+04 -1.25222e+05 3.08283e+04 -9.43940e+04 Temperature Pressure (bar) Constr. rmsd 2.94887e+02 9.07204e+01 1.99977e-04 DD step 21205999 load imb.: force 19.5% Step Time Lambda 21206000 424120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07425e+03 1.24301e+04 2.84310e+01 5.43582e+01 -9.13498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51458e+04 -1.53185e+04 -1.26227e+05 3.10913e+04 -9.51357e+04 Temperature Pressure (bar) Constr. rmsd 2.97403e+02 -4.48586e+00 1.95769e-04 DD step 21206499 load imb.: force 17.8% Step Time Lambda 21206500 424130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09612e+03 1.22681e+04 3.79680e+01 5.40134e+01 -9.10044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47636e+04 -1.52850e+04 -1.25597e+05 3.13792e+04 -9.42176e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 -5.86419e+01 2.06141e-04 DD step 21206999 load imb.: force 19.0% Step Time Lambda 21207000 424140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98446e+03 1.21709e+04 2.33966e+01 6.35061e+01 -9.08827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44737e+04 -1.51676e+04 -1.25282e+05 3.15591e+04 -9.37227e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 -1.32960e+01 1.94229e-04 DD step 21207499 load imb.: force 19.5% Step Time Lambda 21207500 424150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09074e+03 1.23295e+04 1.69394e+01 5.60275e+01 -9.11706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47331e+04 -1.53149e+04 -1.25725e+05 3.17959e+04 -9.39295e+04 Temperature Pressure (bar) Constr. rmsd 3.04143e+02 2.64569e+00 2.13698e-04 DD step 21207999 load imb.: force 22.3% Step Time Lambda 21208000 424160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98230e+03 1.23039e+04 3.06411e+01 4.63709e+01 -9.11654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50755e+04 -1.52542e+04 -1.26132e+05 3.12938e+04 -9.48381e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 3.00841e+01 1.98229e-04 DD step 21208499 load imb.: force 20.0% Step Time Lambda 21208500 424170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11110e+03 1.21782e+04 2.01976e+01 7.32599e+01 -9.15319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46075e+04 -1.53227e+04 -1.26079e+05 3.12926e+04 -9.47866e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 2.77444e+01 1.90574e-04 DD step 21208999 load imb.: force 16.8% Step Time Lambda 21209000 424180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07278e+03 1.22692e+04 2.78186e+01 8.00024e+01 -9.13882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47953e+04 -1.53111e+04 -1.26045e+05 3.11423e+04 -9.49025e+04 Temperature Pressure (bar) Constr. rmsd 2.97891e+02 -2.92028e+01 2.06014e-04 DD step 21209499 load imb.: force 17.0% Step Time Lambda 21209500 424190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01749e+03 1.20761e+04 3.02954e+01 5.89560e+01 -9.14332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49587e+04 -1.52464e+04 -1.26456e+05 3.13963e+04 -9.50592e+04 Temperature Pressure (bar) Constr. rmsd 3.00321e+02 -2.12432e+01 1.95276e-04 DD step 21209999 load imb.: force 17.9% Step Time Lambda 21210000 424200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40805e+03 1.20409e+04 3.80385e+01 7.24399e+01 -9.03740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47916e+04 -1.52282e+04 -1.24834e+05 3.15087e+04 -9.33255e+04 Temperature Pressure (bar) Constr. rmsd 3.01396e+02 2.31509e+01 1.93400e-04 DD step 21210499 load imb.: force 22.0% Step Time Lambda 21210500 424210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32784e+03 1.22342e+04 3.87508e+01 5.01037e+01 -9.12277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47281e+04 -1.53290e+04 -1.25634e+05 3.13173e+04 -9.43166e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 7.84325e+01 2.07527e-04 DD step 21210999 load imb.: force 19.5% Step Time Lambda 21211000 424220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28563e+03 1.20874e+04 2.01802e+01 7.40536e+01 -9.17288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44671e+04 -1.52815e+04 -1.26010e+05 3.10966e+04 -9.49135e+04 Temperature Pressure (bar) Constr. rmsd 2.97454e+02 5.28023e+01 1.86515e-04 DD step 21211499 load imb.: force 17.0% Step Time Lambda 21211500 424230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05369e+03 1.22439e+04 3.40891e+01 7.17993e+01 -9.14449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50853e+04 -1.52396e+04 -1.26366e+05 3.12269e+04 -9.51395e+04 Temperature Pressure (bar) Constr. rmsd 2.98700e+02 5.36125e+01 1.94340e-04 DD step 21211999 load imb.: force 22.1% Step Time Lambda 21212000 424240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95844e+03 1.25826e+04 3.33639e+01 5.33269e+01 -9.03966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54743e+04 -1.54053e+04 -1.25649e+05 3.15851e+04 -9.40634e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 7.41872e+01 1.93497e-04 DD step 21212499 load imb.: force 18.5% Step Time Lambda 21212500 424250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96599e+03 1.22046e+04 2.66472e+01 6.16755e+01 -9.15050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42054e+04 -1.52361e+04 -1.25688e+05 3.14225e+04 -9.42651e+04 Temperature Pressure (bar) Constr. rmsd 3.00572e+02 1.16316e+02 1.89302e-04 DD step 21212999 load imb.: force 18.8% Step Time Lambda 21213000 424260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18629e+03 1.23939e+04 2.69037e+01 6.21972e+01 -9.06456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56228e+04 -1.54103e+04 -1.26009e+05 3.14296e+04 -9.45797e+04 Temperature Pressure (bar) Constr. rmsd 3.00639e+02 -2.36271e+01 1.97311e-04 DD step 21213499 load imb.: force 19.8% Step Time Lambda 21213500 424270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97966e+03 1.22194e+04 2.89214e+01 4.94763e+01 -9.14932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47711e+04 -1.52090e+04 -1.26196e+05 3.16247e+04 -9.45711e+04 Temperature Pressure (bar) Constr. rmsd 3.02505e+02 -1.46355e+00 1.97861e-04 DD step 21213999 load imb.: force 20.0% Step Time Lambda 21214000 424280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06128e+03 1.21461e+04 3.26589e+01 5.68478e+01 -9.13140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45493e+04 -1.53507e+04 -1.25917e+05 3.14647e+04 -9.44525e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 3.84264e+01 2.00407e-04 DD step 21214499 load imb.: force 18.8% Step Time Lambda 21214500 424290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08786e+03 1.22086e+04 2.40227e+01 4.17666e+01 -9.05899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52484e+04 -1.54068e+04 -1.25883e+05 3.12569e+04 -9.46260e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 -1.90803e+01 2.00213e-04 DD step 21214999 load imb.: force 17.4% Step Time Lambda 21215000 424300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95140e+03 1.22360e+04 1.66096e+01 3.90003e+01 -9.09591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48156e+04 -1.53838e+04 -1.25916e+05 3.09503e+04 -9.49652e+04 Temperature Pressure (bar) Constr. rmsd 2.96055e+02 -5.00342e+01 2.06621e-04 DD step 21215499 load imb.: force 17.9% Step Time Lambda 21215500 424310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11927e+03 1.21587e+04 2.77495e+01 7.37455e+01 -9.07832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48042e+04 -1.53851e+04 -1.25593e+05 3.15040e+04 -9.40890e+04 Temperature Pressure (bar) Constr. rmsd 3.01351e+02 1.19039e+01 1.88734e-04 DD step 21215999 load imb.: force 22.2% Step Time Lambda 21216000 424320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05845e+03 1.20271e+04 1.85032e+01 5.87590e+01 -9.12162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46937e+04 -1.52025e+04 -1.25950e+05 3.14345e+04 -9.45150e+04 Temperature Pressure (bar) Constr. rmsd 3.00687e+02 3.83456e+01 1.89423e-04 DD step 21216499 load imb.: force 22.1% Step Time Lambda 21216500 424330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08834e+03 1.24150e+04 4.74618e+01 6.39601e+01 -9.11128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53147e+04 -1.53834e+04 -1.26196e+05 3.17245e+04 -9.44716e+04 Temperature Pressure (bar) Constr. rmsd 3.03460e+02 7.15942e+01 1.96725e-04 DD step 21216999 load imb.: force 25.5% Step Time Lambda 21217000 424340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99582e+03 1.23392e+04 2.85384e+01 6.20652e+01 -9.17118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47727e+04 -1.54625e+04 -1.26521e+05 3.09453e+04 -9.55761e+04 Temperature Pressure (bar) Constr. rmsd 2.96007e+02 1.10462e+01 1.92380e-04 DD step 21217499 load imb.: force 17.8% Step Time Lambda 21217500 424350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02863e+03 1.20977e+04 2.84105e+01 5.11457e+01 -9.11743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45207e+04 -1.50849e+04 -1.25574e+05 3.09770e+04 -9.45970e+04 Temperature Pressure (bar) Constr. rmsd 2.96310e+02 4.87501e+01 1.98653e-04 DD step 21217999 load imb.: force 18.1% Step Time Lambda 21218000 424360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93864e+03 1.22071e+04 4.01055e+01 9.12089e+01 -9.10915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48740e+04 -1.50984e+04 -1.25787e+05 3.15730e+04 -9.42139e+04 Temperature Pressure (bar) Constr. rmsd 3.02012e+02 -7.91000e+01 1.95727e-04 DD step 21218499 load imb.: force 17.7% Step Time Lambda 21218500 424370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07607e+03 1.20491e+04 2.91772e+01 5.09107e+01 -9.12959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46926e+04 -1.51503e+04 -1.25934e+05 3.12119e+04 -9.47217e+04 Temperature Pressure (bar) Constr. rmsd 2.98557e+02 6.07865e+00 1.91591e-04 DD step 21218999 load imb.: force 19.2% Step Time Lambda 21219000 424380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88317e+03 1.23716e+04 3.88214e+01 4.89778e+01 -9.13130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47866e+04 -1.51231e+04 -1.25880e+05 3.14027e+04 -9.44776e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 -1.95130e+01 1.98277e-04 DD step 21219499 load imb.: force 20.4% Step Time Lambda 21219500 424390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40431e+03 1.21722e+04 2.80500e+01 3.93443e+01 -9.08078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46899e+04 -1.53556e+04 -1.25209e+05 3.21289e+04 -9.30805e+04 Temperature Pressure (bar) Constr. rmsd 3.07329e+02 -6.57633e+01 2.01317e-04 DD step 21219999 load imb.: force 19.3% Step Time Lambda 21220000 424400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32028e+03 1.19884e+04 2.48371e+01 6.59681e+01 -9.13310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43602e+04 -1.51879e+04 -1.25480e+05 3.10950e+04 -9.43846e+04 Temperature Pressure (bar) Constr. rmsd 2.97439e+02 1.06870e+02 2.00799e-04 DD step 21220499 load imb.: force 20.0% Step Time Lambda 21220500 424410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26103e+03 1.21520e+04 2.57400e+01 5.45452e+01 -9.12173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39668e+04 -1.51919e+04 -1.24883e+05 3.15452e+04 -9.33375e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 -9.64272e+00 1.89684e-04 DD step 21220999 load imb.: force 17.8% Step Time Lambda 21221000 424420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90943e+03 1.24571e+04 3.36473e+01 6.67159e+01 -9.10707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48914e+04 -1.53737e+04 -1.25869e+05 3.15711e+04 -9.42978e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 -6.75598e+00 1.94071e-04 DD step 21221499 load imb.: force 19.3% Step Time Lambda 21221500 424430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12263e+03 1.21798e+04 2.78795e+01 5.94891e+01 -9.18380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43780e+04 -1.53356e+04 -1.26162e+05 3.11891e+04 -9.49726e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 -1.07184e+02 1.86179e-04 DD step 21221999 load imb.: force 19.1% Step Time Lambda 21222000 424440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13395e+03 1.23138e+04 2.90242e+01 5.68101e+01 -9.10598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49007e+04 -1.53934e+04 -1.25820e+05 3.12780e+04 -9.45424e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 -3.98718e+01 2.07147e-04 DD step 21222499 load imb.: force 20.1% Step Time Lambda 21222500 424450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05814e+03 1.18560e+04 3.68813e+01 4.03491e+01 -9.10884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43377e+04 -1.50524e+04 -1.25487e+05 3.12832e+04 -9.42039e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 2.05155e+01 1.85924e-04 DD step 21222999 load imb.: force 16.5% Step Time Lambda 21223000 424460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94539e+03 1.21216e+04 3.22199e+01 4.85982e+01 -9.15494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50204e+04 -1.51997e+04 -1.26622e+05 3.11707e+04 -9.54510e+04 Temperature Pressure (bar) Constr. rmsd 2.98163e+02 8.16555e+01 2.04522e-04 DD step 21223499 load imb.: force 17.6% Step Time Lambda 21223500 424470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08491e+03 1.22759e+04 2.92288e+01 8.72161e+01 -9.14602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42725e+04 -1.52246e+04 -1.25480e+05 3.12214e+04 -9.42587e+04 Temperature Pressure (bar) Constr. rmsd 2.98648e+02 -9.10379e+00 1.87176e-04 DD step 21223999 load imb.: force 17.9% Step Time Lambda 21224000 424480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15314e+03 1.20544e+04 2.81945e+01 5.29253e+01 -9.11082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41686e+04 -1.50869e+04 -1.25075e+05 3.13890e+04 -9.36861e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 -8.68304e+01 1.94427e-04 DD step 21224499 load imb.: force 16.8% Step Time Lambda 21224500 424490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16244e+03 1.24440e+04 3.43043e+01 6.09803e+01 -9.09374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51758e+04 -1.52821e+04 -1.25694e+05 3.14862e+04 -9.42074e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 -1.32413e+01 1.97049e-04 DD step 21224999 load imb.: force 18.9% Step Time Lambda 21225000 424500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95213e+03 1.23956e+04 2.66164e+01 6.52642e+01 -9.08213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52868e+04 -1.54075e+04 -1.26076e+05 3.15193e+04 -9.45568e+04 Temperature Pressure (bar) Constr. rmsd 3.01497e+02 -5.26864e+00 2.01454e-04 DD step 21225499 load imb.: force 19.5% Step Time Lambda 21225500 424510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97888e+03 1.23007e+04 3.46229e+01 5.31157e+01 -9.16503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46226e+04 -1.51894e+04 -1.26095e+05 3.14168e+04 -9.46782e+04 Temperature Pressure (bar) Constr. rmsd 3.00517e+02 -3.95997e+00 1.95473e-04 DD step 21225999 load imb.: force 19.8% Step Time Lambda 21226000 424520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01170e+03 1.22449e+04 2.67424e+01 5.68155e+01 -9.13537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46009e+04 -1.51107e+04 -1.25725e+05 3.10356e+04 -9.46895e+04 Temperature Pressure (bar) Constr. rmsd 2.96871e+02 -4.93883e+01 1.80641e-04 DD step 21226499 load imb.: force 18.0% Step Time Lambda 21226500 424530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02928e+03 1.20587e+04 3.33750e+01 6.10675e+01 -9.15045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46382e+04 -1.52199e+04 -1.26180e+05 3.14287e+04 -9.47516e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 1.39638e+01 2.09401e-04 DD step 21226999 load imb.: force 18.8% Step Time Lambda 21227000 424540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21214e+03 1.21385e+04 2.75364e+01 5.79735e+01 -9.14632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49269e+04 -1.52273e+04 -1.26181e+05 3.13639e+04 -9.48174e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 7.56768e+01 1.91998e-04 DD step 21227499 load imb.: force 20.5% Step Time Lambda 21227500 424550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92990e+03 1.21613e+04 3.41157e+01 8.05236e+01 -9.13609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48223e+04 -1.52764e+04 -1.26254e+05 3.14292e+04 -9.48245e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 -2.14354e+00 1.95295e-04 DD step 21227999 load imb.: force 20.7% Step Time Lambda 21228000 424560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05711e+03 1.22833e+04 2.75631e+01 5.34131e+01 -9.12312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49575e+04 -1.54035e+04 -1.26171e+05 3.05135e+04 -9.56574e+04 Temperature Pressure (bar) Constr. rmsd 2.91877e+02 1.85333e+00 1.94797e-04 DD step 21228499 load imb.: force 17.9% Step Time Lambda 21228500 424570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16550e+03 1.23047e+04 3.22922e+01 5.54104e+01 -9.07409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49942e+04 -1.53806e+04 -1.25558e+05 3.12942e+04 -9.42636e+04 Temperature Pressure (bar) Constr. rmsd 2.99344e+02 5.12816e+01 1.92239e-04 DD step 21228999 load imb.: force 17.9% Step Time Lambda 21229000 424580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07913e+03 1.22822e+04 3.69693e+01 5.48604e+01 -9.13962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48638e+04 -1.52764e+04 -1.26083e+05 3.10739e+04 -9.50093e+04 Temperature Pressure (bar) Constr. rmsd 2.97237e+02 7.60676e+00 1.91084e-04 DD step 21229499 load imb.: force 18.4% Step Time Lambda 21229500 424590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04552e+03 1.22528e+04 5.52785e+01 6.29024e+01 -9.14394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48598e+04 -1.52534e+04 -1.26136e+05 3.12995e+04 -9.48366e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 -5.75761e+01 1.90391e-04 DD step 21229999 load imb.: force 15.4% Step Time Lambda 21230000 424600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20263e+03 1.21445e+04 4.47499e+01 6.04175e+01 -9.10266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49841e+04 -1.52281e+04 -1.25786e+05 3.16504e+04 -9.41360e+04 Temperature Pressure (bar) Constr. rmsd 3.02752e+02 -2.40017e+01 2.04512e-04 DD step 21230499 load imb.: force 18.9% Step Time Lambda 21230500 424610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16739e+03 1.20323e+04 4.67192e+01 5.15436e+01 -9.17231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45707e+04 -1.51970e+04 -1.26193e+05 3.11581e+04 -9.50347e+04 Temperature Pressure (bar) Constr. rmsd 2.98042e+02 -4.01873e+01 2.00456e-04 DD step 21230999 load imb.: force 20.2% Step Time Lambda 21231000 424620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13628e+03 1.23336e+04 2.69389e+01 6.58836e+01 -9.10253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45551e+04 -1.52294e+04 -1.25247e+05 3.11442e+04 -9.41029e+04 Temperature Pressure (bar) Constr. rmsd 2.97909e+02 -7.30353e+01 1.88512e-04 DD step 21231499 load imb.: force 17.6% Step Time Lambda 21231500 424630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05433e+03 1.22148e+04 4.10567e+01 5.76020e+01 -9.11140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47398e+04 -1.51788e+04 -1.25665e+05 3.14252e+04 -9.42396e+04 Temperature Pressure (bar) Constr. rmsd 3.00598e+02 -6.12627e+01 1.93854e-04 DD step 21231999 load imb.: force 20.5% Step Time Lambda 21232000 424640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07246e+03 1.21805e+04 4.47039e+01 7.58339e+01 -9.19141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44515e+04 -1.51744e+04 -1.26166e+05 3.10887e+04 -9.50777e+04 Temperature Pressure (bar) Constr. rmsd 2.97379e+02 -4.53825e+01 1.86979e-04 DD step 21232499 load imb.: force 18.9% Step Time Lambda 21232500 424650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02690e+03 1.22451e+04 3.52787e+01 4.77884e+01 -9.14565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52214e+04 -1.52602e+04 -1.26583e+05 3.15560e+04 -9.50270e+04 Temperature Pressure (bar) Constr. rmsd 3.01849e+02 3.70854e+01 2.05891e-04 DD step 21232999 load imb.: force 18.9% Step Time Lambda 21233000 424660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78372e+03 1.22402e+04 3.80267e+01 8.27137e+01 -9.17647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46926e+04 -1.51037e+04 -1.26416e+05 3.14374e+04 -9.49789e+04 Temperature Pressure (bar) Constr. rmsd 3.00714e+02 -5.42434e+01 1.92735e-04 DD step 21233499 load imb.: force 17.6% Step Time Lambda 21233500 424670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00111e+03 1.22650e+04 4.23550e+01 7.04564e+01 -9.08188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46236e+04 -1.53051e+04 -1.25369e+05 3.09562e+04 -9.44123e+04 Temperature Pressure (bar) Constr. rmsd 2.96111e+02 -5.47306e+01 1.99754e-04 DD step 21233999 load imb.: force 17.0% Step Time Lambda 21234000 424680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87129e+03 1.21719e+04 3.26316e+01 7.82638e+01 -9.04682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51092e+04 -1.51481e+04 -1.25571e+05 3.09399e+04 -9.46314e+04 Temperature Pressure (bar) Constr. rmsd 2.95955e+02 2.79975e+01 1.97110e-04 DD step 21234499 load imb.: force 18.1% Step Time Lambda 21234500 424690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96586e+03 1.22768e+04 2.99752e+01 4.97968e+01 -9.10898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52828e+04 -1.51325e+04 -1.26183e+05 3.13194e+04 -9.48633e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 2.10100e+01 1.93323e-04 DD step 21234999 load imb.: force 18.3% Step Time Lambda 21235000 424700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12467e+03 1.24926e+04 3.44151e+01 4.34921e+01 -9.12581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49119e+04 -1.52614e+04 -1.25736e+05 3.13610e+04 -9.43752e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 -2.75002e+01 1.86807e-04 DD step 21235499 load imb.: force 18.2% Step Time Lambda 21235500 424710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98342e+03 1.21500e+04 2.99694e+01 5.93242e+01 -9.08498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46561e+04 -1.51151e+04 -1.25398e+05 3.13026e+04 -9.40957e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 5.39931e+01 1.97944e-04 DD step 21235999 load imb.: force 18.3% Step Time Lambda 21236000 424720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12781e+03 1.24678e+04 5.19644e+01 7.02747e+01 -9.14374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49942e+04 -1.53303e+04 -1.26044e+05 3.14626e+04 -9.45815e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 -4.57125e+01 2.03743e-04 DD step 21236499 load imb.: force 18.9% Step Time Lambda 21236500 424730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01073e+03 1.21630e+04 4.77038e+01 5.86499e+01 -9.07406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46830e+04 -1.52204e+04 -1.25364e+05 3.14136e+04 -9.39503e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 -5.40070e+01 2.04100e-04 DD step 21236999 load imb.: force 21.2% Step Time Lambda 21237000 424740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96300e+03 1.22935e+04 2.99696e+01 7.05715e+01 -9.12502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44962e+04 -1.52166e+04 -1.25606e+05 3.11942e+04 -9.44118e+04 Temperature Pressure (bar) Constr. rmsd 2.98388e+02 -4.50368e+01 1.92671e-04 DD step 21237499 load imb.: force 18.9% Step Time Lambda 21237500 424750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26679e+03 1.23353e+04 3.91716e+01 6.11638e+01 -9.10869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52550e+04 -1.53430e+04 -1.25982e+05 3.12571e+04 -9.47254e+04 Temperature Pressure (bar) Constr. rmsd 2.98989e+02 -2.55695e+01 1.88345e-04 DD step 21237999 load imb.: force 18.7% Step Time Lambda 21238000 424760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03097e+03 1.22484e+04 2.18287e+01 6.67404e+01 -9.15082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47217e+04 -1.53604e+04 -1.26222e+05 3.11356e+04 -9.50868e+04 Temperature Pressure (bar) Constr. rmsd 2.97827e+02 -2.78726e+01 1.92328e-04 DD step 21238499 load imb.: force 18.0% Step Time Lambda 21238500 424770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98867e+03 1.22518e+04 2.94034e+01 7.52604e+01 -9.14529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47767e+04 -1.53519e+04 -1.26236e+05 3.13038e+04 -9.49327e+04 Temperature Pressure (bar) Constr. rmsd 2.99436e+02 7.41981e+01 2.03792e-04 DD step 21238999 load imb.: force 18.8% Step Time Lambda 21239000 424780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00362e+03 1.23831e+04 3.36776e+01 5.08485e+01 -9.11774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53604e+04 -1.53947e+04 -1.26461e+05 3.14763e+04 -9.49849e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 3.43749e+01 1.88634e-04 DD step 21239499 load imb.: force 20.9% Step Time Lambda 21239500 424790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21935e+03 1.23246e+04 4.67209e+01 4.87949e+01 -9.13106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48942e+04 -1.53242e+04 -1.25890e+05 3.16584e+04 -9.42311e+04 Temperature Pressure (bar) Constr. rmsd 3.02828e+02 -9.43662e+00 2.09498e-04 DD step 21239999 load imb.: force 17.9% Step Time Lambda 21240000 424800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08524e+03 1.21687e+04 3.08909e+01 7.81336e+01 -9.11274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45938e+04 -1.50797e+04 -1.25438e+05 3.17137e+04 -9.37243e+04 Temperature Pressure (bar) Constr. rmsd 3.03357e+02 -2.88561e+01 2.00974e-04 DD step 21240499 load imb.: force 17.2% Step Time Lambda 21240500 424810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11218e+03 1.20522e+04 3.86567e+01 5.31807e+01 -9.12829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48463e+04 -1.51388e+04 -1.26012e+05 3.13758e+04 -9.46360e+04 Temperature Pressure (bar) Constr. rmsd 3.00124e+02 8.14505e+00 1.93040e-04 DD step 21240999 load imb.: force 20.4% Step Time Lambda 21241000 424820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11317e+03 1.24214e+04 5.13551e+01 7.32594e+01 -9.20682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50278e+04 -1.52152e+04 -1.26652e+05 3.15044e+04 -9.51475e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 -3.81169e+01 2.15441e-04 DD step 21241499 load imb.: force 21.0% Step Time Lambda 21241500 424830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13315e+03 1.21844e+04 3.19942e+01 5.69024e+01 -9.06841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51316e+04 -1.52666e+04 -1.25676e+05 3.13252e+04 -9.43507e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 7.60088e+01 1.88217e-04 DD step 21241999 load imb.: force 18.8% Step Time Lambda 21242000 424840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89361e+03 1.23785e+04 3.07448e+01 4.09597e+01 -9.12474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46740e+04 -1.52550e+04 -1.25833e+05 3.13384e+04 -9.44942e+04 Temperature Pressure (bar) Constr. rmsd 2.99767e+02 -3.55184e+00 1.99668e-04 DD step 21242499 load imb.: force 19.7% Step Time Lambda 21242500 424850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09922e+03 1.22951e+04 2.58128e+01 6.24662e+01 -9.11989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47260e+04 -1.52995e+04 -1.25742e+05 3.12017e+04 -9.45402e+04 Temperature Pressure (bar) Constr. rmsd 2.98459e+02 2.25600e+01 1.95356e-04 DD step 21242999 load imb.: force 17.5% Step Time Lambda 21243000 424860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24716e+03 1.23194e+04 2.17289e+01 5.64643e+01 -9.15124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50862e+04 -1.52931e+04 -1.26247e+05 3.14080e+04 -9.48390e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 -1.31392e+01 1.93198e-04 DD step 21243499 load imb.: force 20.3% Step Time Lambda 21243500 424870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01128e+03 1.21212e+04 3.16577e+01 4.94062e+01 -9.16663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42514e+04 -1.51746e+04 -1.25879e+05 3.09377e+04 -9.49410e+04 Temperature Pressure (bar) Constr. rmsd 2.95935e+02 9.03553e+00 1.90743e-04 DD step 21243999 load imb.: force 17.5% Step Time Lambda 21244000 424880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09427e+03 1.24648e+04 4.88052e+01 4.68965e+01 -9.10750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51507e+04 -1.53062e+04 -1.25877e+05 3.13913e+04 -9.44858e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 2.00460e+01 1.93679e-04 DD step 21244499 load imb.: force 20.9% Step Time Lambda 21244500 424890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09856e+03 1.20869e+04 3.25291e+01 5.94332e+01 -9.06410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44916e+04 -1.51925e+04 -1.25048e+05 3.14554e+04 -9.35922e+04 Temperature Pressure (bar) Constr. rmsd 3.00886e+02 4.63933e+01 2.02627e-04 DD step 21244999 load imb.: force 19.2% Step Time Lambda 21245000 424900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14266e+03 1.22995e+04 4.48236e+01 5.23127e+01 -9.12906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48612e+04 -1.52346e+04 -1.25847e+05 3.08972e+04 -9.49499e+04 Temperature Pressure (bar) Constr. rmsd 2.95547e+02 -1.52683e+01 2.03088e-04 DD step 21245499 load imb.: force 19.7% Step Time Lambda 21245500 424910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06230e+03 1.25045e+04 2.11903e+01 4.93987e+01 -9.17342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47701e+04 -1.53919e+04 -1.26259e+05 3.14154e+04 -9.48434e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 -3.01344e+01 1.92343e-04 DD step 21245999 load imb.: force 19.1% Step Time Lambda 21246000 424920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10168e+03 1.21188e+04 4.42550e+01 6.71752e+01 -9.15160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40806e+04 -1.51844e+04 -1.25449e+05 3.12548e+04 -9.41942e+04 Temperature Pressure (bar) Constr. rmsd 2.98967e+02 3.74352e+01 1.98952e-04 DD step 21246499 load imb.: force 18.2% Step Time Lambda 21246500 424930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91930e+03 1.21957e+04 2.77002e+01 5.34265e+01 -9.18325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40104e+04 -1.51594e+04 -1.25806e+05 3.16870e+04 -9.41192e+04 Temperature Pressure (bar) Constr. rmsd 3.03101e+02 -2.52897e+01 2.18919e-04 DD step 21246999 load imb.: force 22.7% Step Time Lambda 21247000 424940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07687e+03 1.22506e+04 4.89863e+01 7.34140e+01 -9.08526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52133e+04 -1.51731e+04 -1.25789e+05 3.13532e+04 -9.44360e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 -3.64889e+01 1.98955e-04 DD step 21247499 load imb.: force 19.4% Step Time Lambda 21247500 424950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02182e+03 1.21010e+04 3.76027e+01 9.07392e+01 -9.10423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42511e+04 -1.51271e+04 -1.25169e+05 3.12216e+04 -9.39478e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 -7.50506e+01 1.90485e-04 DD step 21247999 load imb.: force 19.3% Step Time Lambda 21248000 424960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91153e+03 1.20669e+04 2.26843e+01 8.19621e+01 -9.10189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39565e+04 -1.51206e+04 -1.25013e+05 3.09799e+04 -9.40330e+04 Temperature Pressure (bar) Constr. rmsd 2.96338e+02 -1.12408e+02 1.92257e-04 DD step 21248499 load imb.: force 21.0% Step Time Lambda 21248500 424970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07040e+03 1.22555e+04 4.11828e+01 6.32508e+01 -9.08240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52984e+04 -1.52618e+04 -1.25954e+05 3.10807e+04 -9.48732e+04 Temperature Pressure (bar) Constr. rmsd 2.97302e+02 5.33300e+01 1.83445e-04 DD step 21248999 load imb.: force 21.1% Step Time Lambda 21249000 424980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14885e+03 1.23009e+04 3.42699e+01 6.47650e+01 -9.15100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45280e+04 -1.51526e+04 -1.25642e+05 3.16762e+04 -9.39656e+04 Temperature Pressure (bar) Constr. rmsd 3.02999e+02 3.25175e+01 2.09068e-04 DD step 21249499 load imb.: force 18.7% Step Time Lambda 21249500 424990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96333e+03 1.24814e+04 4.50812e+01 6.49417e+01 -9.17394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46623e+04 -1.52268e+04 -1.26074e+05 3.21145e+04 -9.39592e+04 Temperature Pressure (bar) Constr. rmsd 3.07191e+02 -1.71862e+01 2.02035e-04 DD step 21249999 load imb.: force 16.8% Step Time Lambda 21250000 425000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97004e+03 1.22935e+04 3.69966e+01 5.02810e+01 -9.13225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47968e+04 -1.52581e+04 -1.26027e+05 3.17452e+04 -9.42814e+04 Temperature Pressure (bar) Constr. rmsd 3.03658e+02 4.44480e+00 1.95098e-04 DD step 21250499 load imb.: force 18.5% Step Time Lambda 21250500 425010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16151e+03 1.25489e+04 2.65205e+01 7.66412e+01 -9.08786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51946e+04 -1.55308e+04 -1.25790e+05 3.12919e+04 -9.44984e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 7.34734e+01 1.96158e-04 DD step 21250999 load imb.: force 17.3% Step Time Lambda 21251000 425020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07351e+03 1.22691e+04 3.16688e+01 6.22057e+01 -9.08602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51903e+04 -1.53612e+04 -1.25975e+05 3.14071e+04 -9.45681e+04 Temperature Pressure (bar) Constr. rmsd 3.00424e+02 6.52387e+01 1.95912e-04 DD step 21251499 load imb.: force 17.7% Step Time Lambda 21251500 425030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93518e+03 1.24468e+04 1.21530e+01 6.21688e+01 -9.09490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51430e+04 -1.52844e+04 -1.25920e+05 3.13839e+04 -9.45362e+04 Temperature Pressure (bar) Constr. rmsd 3.00203e+02 -5.29191e+01 1.93151e-04 DD step 21251999 load imb.: force 19.1% Step Time Lambda 21252000 425040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13484e+03 1.23688e+04 2.69598e+01 5.78710e+01 -9.17988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50549e+04 -1.52973e+04 -1.26563e+05 3.16561e+04 -9.49064e+04 Temperature Pressure (bar) Constr. rmsd 3.02806e+02 7.49967e+00 2.05904e-04 DD step 21252499 load imb.: force 20.6% Step Time Lambda 21252500 425050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13483e+03 1.24447e+04 3.71651e+01 6.35814e+01 -9.12965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50407e+04 -1.53355e+04 -1.25992e+05 3.13969e+04 -9.45954e+04 Temperature Pressure (bar) Constr. rmsd 3.00327e+02 -6.04297e+01 2.03451e-04 DD step 21252999 load imb.: force 20.7% Step Time Lambda 21253000 425060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11433e+03 1.22095e+04 4.17425e+01 6.52647e+01 -9.12989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46886e+04 -1.53413e+04 -1.25898e+05 3.14007e+04 -9.44972e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 -6.64858e+01 2.00146e-04 DD step 21253499 load imb.: force 21.0% Step Time Lambda 21253500 425070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13721e+03 1.22255e+04 2.44504e+01 6.54835e+01 -9.13435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45662e+04 -1.52456e+04 -1.25703e+05 3.14355e+04 -9.42671e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 -5.04326e+01 2.11508e-04 DD step 21253999 load imb.: force 20.2% Step Time Lambda 21254000 425080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04294e+03 1.22332e+04 1.74386e+01 9.63243e+01 -9.12140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51418e+04 -1.52523e+04 -1.26218e+05 3.11756e+04 -9.50427e+04 Temperature Pressure (bar) Constr. rmsd 2.98209e+02 2.25177e+01 1.83734e-04 DD step 21254499 load imb.: force 22.6% Step Time Lambda 21254500 425090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08984e+03 1.24014e+04 2.00130e+01 7.64168e+01 -9.08823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51542e+04 -1.52572e+04 -1.25706e+05 3.15671e+04 -9.41389e+04 Temperature Pressure (bar) Constr. rmsd 3.01955e+02 3.33718e+00 1.92544e-04 DD step 21254999 load imb.: force 16.9% Step Time Lambda 21255000 425100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12706e+03 1.23042e+04 2.52114e+01 7.76682e+01 -9.09041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48841e+04 -1.52538e+04 -1.25508e+05 3.12481e+04 -9.42599e+04 Temperature Pressure (bar) Constr. rmsd 2.98904e+02 7.69953e+01 1.95998e-04 DD step 21255499 load imb.: force 18.2% Step Time Lambda 21255500 425110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10283e+03 1.25216e+04 3.32157e+01 7.38400e+01 -9.13418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49462e+04 -1.54531e+04 -1.26010e+05 3.18790e+04 -9.41306e+04 Temperature Pressure (bar) Constr. rmsd 3.04938e+02 3.37947e+01 1.99353e-04 DD step 21255999 load imb.: force 17.8% Step Time Lambda 21256000 425120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12465e+03 1.22577e+04 3.47162e+01 5.63063e+01 -9.12801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48696e+04 -1.53552e+04 -1.26032e+05 3.12435e+04 -9.47881e+04 Temperature Pressure (bar) Constr. rmsd 2.98859e+02 4.91542e+01 1.83317e-04 DD step 21256499 load imb.: force 21.2% Step Time Lambda 21256500 425130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31147e+03 1.22998e+04 3.65700e+01 5.14160e+01 -9.10000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48763e+04 -1.52881e+04 -1.25465e+05 3.11377e+04 -9.43276e+04 Temperature Pressure (bar) Constr. rmsd 2.97847e+02 -3.71009e+01 1.96521e-04 DD step 21256999 load imb.: force 20.1% Step Time Lambda 21257000 425140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16974e+03 1.20162e+04 3.64406e+01 7.75671e+01 -9.11810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46064e+04 -1.51209e+04 -1.25608e+05 3.16693e+04 -9.39391e+04 Temperature Pressure (bar) Constr. rmsd 3.02933e+02 3.19558e+01 1.95600e-04 DD step 21257499 load imb.: force 18.5% Step Time Lambda 21257500 425150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98821e+03 1.22010e+04 2.48396e+01 6.59725e+01 -9.12186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.52126e+04 -1.26006e+05 3.15009e+04 -9.45048e+04 Temperature Pressure (bar) Constr. rmsd 3.01321e+02 7.25569e+01 1.95547e-04 DD step 21257999 load imb.: force 20.2% Step Time Lambda 21258000 425160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98538e+03 1.22104e+04 3.72130e+01 5.75130e+01 -9.15438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46551e+04 -1.51951e+04 -1.26103e+05 3.18484e+04 -9.42550e+04 Temperature Pressure (bar) Constr. rmsd 3.04645e+02 -5.57626e+01 2.04796e-04 DD step 21258499 load imb.: force 20.4% Step Time Lambda 21258500 425170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18863e+03 1.21076e+04 3.31158e+01 7.13026e+01 -9.15341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47360e+04 -1.52475e+04 -1.26117e+05 3.13962e+04 -9.47208e+04 Temperature Pressure (bar) Constr. rmsd 3.00320e+02 3.65446e+01 1.96071e-04 DD step 21258999 load imb.: force 19.5% Step Time Lambda 21259000 425180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05259e+03 1.21556e+04 3.82931e+01 9.07458e+01 -9.12484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49384e+04 -1.53259e+04 -1.26175e+05 3.12671e+04 -9.49083e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 -3.15541e+01 1.90638e-04 DD step 21259499 load imb.: force 19.2% Step Time Lambda 21259500 425190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08411e+03 1.23005e+04 3.20126e+01 3.19159e+01 -9.15884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44463e+04 -1.52902e+04 -1.25877e+05 3.16052e+04 -9.42713e+04 Temperature Pressure (bar) Constr. rmsd 3.02320e+02 -1.53228e+01 1.93187e-04 DD step 21259999 load imb.: force 19.7% Step Time Lambda 21260000 425200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19505e+03 1.22243e+04 3.90860e+01 8.49867e+01 -9.16037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38021e+04 -1.52466e+04 -1.25109e+05 3.11487e+04 -9.39602e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 -8.00704e+01 1.94411e-04 DD step 21260499 load imb.: force 18.0% Step Time Lambda 21260500 425210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18435e+03 1.24191e+04 2.52564e+01 7.21401e+01 -9.10218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45421e+04 -1.53446e+04 -1.25208e+05 3.17727e+04 -9.34351e+04 Temperature Pressure (bar) Constr. rmsd 3.03921e+02 -3.84180e+00 1.96559e-04 DD step 21260999 load imb.: force 18.4% Step Time Lambda 21261000 425220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07215e+03 1.23725e+04 2.69369e+01 5.00513e+01 -9.09385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54476e+04 -1.52856e+04 -1.26150e+05 3.11927e+04 -9.49574e+04 Temperature Pressure (bar) Constr. rmsd 2.98373e+02 -3.06191e+01 1.99068e-04 DD step 21261499 load imb.: force 17.6% Step Time Lambda 21261500 425230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28658e+03 1.22654e+04 2.91550e+01 7.17173e+01 -9.14249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44035e+04 -1.51489e+04 -1.25324e+05 3.17116e+04 -9.36128e+04 Temperature Pressure (bar) Constr. rmsd 3.03337e+02 -3.00608e+00 1.95186e-04 DD step 21261999 load imb.: force 19.3% Step Time Lambda 21262000 425240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10485e+03 1.25079e+04 2.94048e+01 8.29553e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53799e+04 -1.53379e+04 -1.26079e+05 3.10566e+04 -9.50223e+04 Temperature Pressure (bar) Constr. rmsd 2.97071e+02 1.53028e+01 1.85899e-04 DD step 21262499 load imb.: force 19.1% Step Time Lambda 21262500 425250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97739e+03 1.22750e+04 3.93109e+01 6.12985e+01 -9.05692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50709e+04 -1.51918e+04 -1.25479e+05 3.15422e+04 -9.39367e+04 Temperature Pressure (bar) Constr. rmsd 3.01716e+02 1.26868e+01 1.95659e-04 DD step 21262999 load imb.: force 17.9% Step Time Lambda 21263000 425260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99827e+03 1.22305e+04 3.20017e+01 6.64726e+01 -9.09306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47603e+04 -1.50513e+04 -1.25415e+05 3.12313e+04 -9.41836e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 2.76600e+01 2.03462e-04 DD step 21263499 load imb.: force 19.4% Step Time Lambda 21263500 425270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17744e+03 1.22033e+04 2.34673e+01 5.58150e+01 -9.11260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49658e+04 -1.52215e+04 -1.25853e+05 3.11377e+04 -9.47156e+04 Temperature Pressure (bar) Constr. rmsd 2.97847e+02 3.23283e+00 1.95816e-04 DD step 21263999 load imb.: force 18.1% Step Time Lambda 21264000 425280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21102e+03 1.22602e+04 3.29016e+01 9.29680e+01 -9.07568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54037e+04 -1.53331e+04 -1.25896e+05 3.09265e+04 -9.49700e+04 Temperature Pressure (bar) Constr. rmsd 2.95827e+02 1.87148e+01 1.90600e-04 DD step 21264499 load imb.: force 21.5% Step Time Lambda 21264500 425290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87064e+03 1.23305e+04 5.28194e+01 5.49382e+01 -9.12405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47447e+04 -1.51081e+04 -1.25784e+05 3.12501e+04 -9.45343e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 -1.32448e+01 1.89222e-04 DD step 21264999 load imb.: force 21.1% Step Time Lambda 21265000 425300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99302e+03 1.24237e+04 2.02243e+01 7.31445e+01 -9.09900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57798e+04 -1.53515e+04 -1.26611e+05 3.16427e+04 -9.49684e+04 Temperature Pressure (bar) Constr. rmsd 3.02678e+02 5.02908e+01 2.05267e-04 DD step 21265499 load imb.: force 21.7% Step Time Lambda 21265500 425310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00596e+03 1.24982e+04 1.83257e+01 3.40637e+01 -9.06574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48604e+04 -1.52153e+04 -1.25177e+05 3.12951e+04 -9.38815e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 9.07621e+00 1.97329e-04 DD step 21265999 load imb.: force 21.3% Step Time Lambda 21266000 425320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13559e+03 1.19082e+04 2.52447e+01 5.62046e+01 -9.07195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47132e+04 -1.51769e+04 -1.25484e+05 3.10514e+04 -9.44330e+04 Temperature Pressure (bar) Constr. rmsd 2.97022e+02 -1.39249e+01 1.91455e-04 DD step 21266499 load imb.: force 17.2% Step Time Lambda 21266500 425330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85799e+03 1.22009e+04 2.04279e+01 4.03099e+01 -9.06981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49360e+04 -1.52541e+04 -1.25769e+05 3.11223e+04 -9.46463e+04 Temperature Pressure (bar) Constr. rmsd 2.97700e+02 3.72959e+01 1.76998e-04 DD step 21266999 load imb.: force 18.2% Step Time Lambda 21267000 425340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08583e+03 1.25140e+04 3.20334e+01 6.05703e+01 -9.07578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54853e+04 -1.54756e+04 -1.26026e+05 3.14236e+04 -9.46027e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 7.25593e+01 1.96582e-04 DD step 21267499 load imb.: force 20.7% Step Time Lambda 21267500 425350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99328e+03 1.23183e+04 2.52760e+01 6.72429e+01 -9.08479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50666e+04 -1.53265e+04 -1.25837e+05 3.09383e+04 -9.48986e+04 Temperature Pressure (bar) Constr. rmsd 2.95940e+02 5.79380e+01 1.96847e-04 DD step 21267999 load imb.: force 21.9% Step Time Lambda 21268000 425360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14802e+03 1.22551e+04 2.23689e+01 5.50351e+01 -9.12698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47744e+04 -1.52848e+04 -1.25848e+05 3.16084e+04 -9.42400e+04 Temperature Pressure (bar) Constr. rmsd 3.02350e+02 2.16032e+00 2.01444e-04 DD step 21268499 load imb.: force 20.6% Step Time Lambda 21268500 425370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08346e+03 1.21700e+04 4.05654e+01 6.01235e+01 -9.10473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45370e+04 -1.51436e+04 -1.25374e+05 3.15227e+04 -9.38511e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 -4.21184e+01 1.97327e-04 DD step 21268999 load imb.: force 18.5% Step Time Lambda 21269000 425380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07157e+03 1.23374e+04 3.38852e+01 6.77151e+01 -9.12687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46154e+04 -1.53043e+04 -1.25678e+05 3.16718e+04 -9.40061e+04 Temperature Pressure (bar) Constr. rmsd 3.02956e+02 1.91272e+00 1.92638e-04 DD step 21269499 load imb.: force 18.8% Step Time Lambda 21269500 425390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18168e+03 1.24203e+04 3.16546e+01 6.50159e+01 -9.16446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48337e+04 -1.53362e+04 -1.26116e+05 3.12776e+04 -9.48382e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 -1.10520e+00 2.05988e-04 DD step 21269999 load imb.: force 18.3% Step Time Lambda 21270000 425400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04393e+03 1.21709e+04 2.70648e+01 6.11274e+01 -9.13191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44288e+04 -1.52352e+04 -1.25680e+05 3.08527e+04 -9.48274e+04 Temperature Pressure (bar) Constr. rmsd 2.95121e+02 -7.70265e+01 1.86762e-04 DD step 21270499 load imb.: force 21.0% Step Time Lambda 21270500 425410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95933e+03 1.22977e+04 4.08288e+01 6.51809e+01 -9.11446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50023e+04 -1.51685e+04 -1.25952e+05 3.13908e+04 -9.45616e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 -1.99676e+01 1.95663e-04 DD step 21270999 load imb.: force 19.3% Step Time Lambda 21271000 425420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94511e+03 1.24409e+04 3.33649e+01 7.93102e+01 -9.11487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51870e+04 -1.52744e+04 -1.26111e+05 3.11041e+04 -9.50073e+04 Temperature Pressure (bar) Constr. rmsd 2.97525e+02 -4.76716e+01 1.92832e-04 DD step 21271499 load imb.: force 18.6% Step Time Lambda 21271500 425430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13550e+03 1.21247e+04 1.91875e+01 7.21011e+01 -9.12628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46269e+04 -1.51728e+04 -1.25711e+05 3.16149e+04 -9.40960e+04 Temperature Pressure (bar) Constr. rmsd 3.02412e+02 -1.14361e+01 1.92267e-04 DD step 21271999 load imb.: force 18.9% Step Time Lambda 21272000 425440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27786e+03 1.22483e+04 2.60217e+01 8.16265e+01 -9.11192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46663e+04 -1.52993e+04 -1.25451e+05 3.14277e+04 -9.40231e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 8.16036e+01 1.92500e-04 DD step 21272499 load imb.: force 20.3% Step Time Lambda 21272500 425450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94562e+03 1.23603e+04 3.17319e+01 8.23954e+01 -9.14079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50524e+04 -1.52585e+04 -1.26299e+05 3.15358e+04 -9.47630e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 2.64968e+01 2.01809e-04 DD step 21272999 load imb.: force 20.2% Step Time Lambda 21273000 425460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01772e+03 1.23773e+04 2.74808e+01 6.90581e+01 -9.04639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46439e+04 -1.53531e+04 -1.24969e+05 3.12480e+04 -9.37214e+04 Temperature Pressure (bar) Constr. rmsd 2.98902e+02 -1.85973e+01 1.85109e-04 DD step 21273499 load imb.: force 21.8% Step Time Lambda 21273500 425470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15402e+03 1.22253e+04 2.03693e+01 5.84194e+01 -9.13558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44900e+04 -1.52643e+04 -1.25652e+05 3.13280e+04 -9.43240e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 9.84433e+00 2.02794e-04 DD step 21273999 load imb.: force 22.5% Step Time Lambda 21274000 425480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26940e+03 1.24814e+04 1.77575e+01 4.94882e+01 -9.10713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49070e+04 -1.54264e+04 -1.25587e+05 3.13524e+04 -9.42342e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 8.06589e+01 1.97756e-04 DD step 21274499 load imb.: force 20.2% Step Time Lambda 21274500 425490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85744e+03 1.21938e+04 2.91851e+01 3.95179e+01 -9.13263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49047e+04 -1.51516e+04 -1.26263e+05 3.09511e+04 -9.53115e+04 Temperature Pressure (bar) Constr. rmsd 2.96062e+02 -2.49693e+01 1.85848e-04 DD step 21274999 load imb.: force 17.3% Step Time Lambda 21275000 425500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01085e+03 1.24703e+04 2.56536e+01 7.35140e+01 -9.18584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53695e+04 -1.52421e+04 -1.26890e+05 3.19494e+04 -9.49403e+04 Temperature Pressure (bar) Constr. rmsd 3.05611e+02 -2.81423e+01 2.18258e-04 DD step 21275499 load imb.: force 16.9% Step Time Lambda 21275500 425510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33604e+03 1.23480e+04 5.29783e+01 5.16837e+01 -9.14611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48013e+04 -1.55011e+04 -1.25975e+05 3.09605e+04 -9.50142e+04 Temperature Pressure (bar) Constr. rmsd 2.96152e+02 1.10080e+02 2.01566e-04 DD step 21275999 load imb.: force 19.3% Step Time Lambda 21276000 425520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14579e+03 1.23052e+04 3.37217e+01 5.74364e+01 -9.08570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55600e+04 -1.54082e+04 -1.26283e+05 3.16089e+04 -9.46741e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 1.09687e+01 2.00957e-04 DD step 21276499 load imb.: force 19.6% Step Time Lambda 21276500 425530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19637e+03 1.25996e+04 3.37762e+01 6.29294e+01 -9.16277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50857e+04 -1.54561e+04 -1.26277e+05 3.14157e+04 -9.48610e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 4.51547e+01 1.99300e-04 DD step 21276999 load imb.: force 17.6% Step Time Lambda 21277000 425540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16929e+03 1.25425e+04 4.80853e+01 5.47401e+01 -9.14818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52952e+04 -1.54281e+04 -1.26391e+05 3.13216e+04 -9.50689e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 7.85705e+01 1.90691e-04 DD step 21277499 load imb.: force 20.0% Step Time Lambda 21277500 425550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07443e+03 1.23193e+04 3.21520e+01 5.75654e+01 -9.10385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50495e+04 -1.52843e+04 -1.25889e+05 3.08813e+04 -9.50075e+04 Temperature Pressure (bar) Constr. rmsd 2.95394e+02 -3.81914e+01 1.88745e-04 DD step 21277999 load imb.: force 23.6% Step Time Lambda 21278000 425560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19634e+03 1.24134e+04 2.95687e+01 8.07875e+01 -9.12842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54421e+04 -1.53741e+04 -1.26380e+05 3.10533e+04 -9.53271e+04 Temperature Pressure (bar) Constr. rmsd 2.97040e+02 5.06497e+01 1.97670e-04 DD step 21278499 load imb.: force 19.2% Step Time Lambda 21278500 425570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18336e+03 1.22122e+04 4.65302e+01 6.47989e+01 -9.12649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41409e+04 -1.52667e+04 -1.25166e+05 3.13667e+04 -9.37988e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 8.15484e+01 1.89276e-04 DD step 21278999 load imb.: force 18.1% Step Time Lambda 21279000 425580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26950e+03 1.21825e+04 5.03956e+01 7.07907e+01 -9.09924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41867e+04 -1.53761e+04 -1.24982e+05 3.09809e+04 -9.40011e+04 Temperature Pressure (bar) Constr. rmsd 2.96347e+02 -1.17071e+02 1.87535e-04 DD step 21279499 load imb.: force 15.1% Step Time Lambda 21279500 425590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28458e+03 1.23229e+04 1.86168e+01 6.62045e+01 -9.13997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49286e+04 -1.53979e+04 -1.26034e+05 3.10706e+04 -9.49633e+04 Temperature Pressure (bar) Constr. rmsd 2.97205e+02 1.10148e+02 1.97370e-04 DD step 21279999 load imb.: force 18.0% Step Time Lambda 21280000 425600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99511e+03 1.22104e+04 4.39772e+01 6.23990e+01 -9.14252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42898e+04 -1.52585e+04 -1.25662e+05 3.14039e+04 -9.42578e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 -5.10242e+01 1.98799e-04 DD step 21280499 load imb.: force 18.0% Step Time Lambda 21280500 425610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06255e+03 1.22070e+04 3.33971e+01 6.07390e+01 -9.12937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44559e+04 -1.52034e+04 -1.25589e+05 3.09960e+04 -9.45934e+04 Temperature Pressure (bar) Constr. rmsd 2.96492e+02 -6.30038e+01 1.92261e-04 DD step 21280999 load imb.: force 18.5% Step Time Lambda 21281000 425620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16015e+03 1.24151e+04 2.33327e+01 6.95404e+01 -9.11163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54955e+04 -1.54074e+04 -1.26351e+05 3.06236e+04 -9.57274e+04 Temperature Pressure (bar) Constr. rmsd 2.92930e+02 -1.15078e+00 1.98190e-04 DD step 21281499 load imb.: force 19.2% Step Time Lambda 21281500 425630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20563e+03 1.21997e+04 1.81050e+01 7.06629e+01 -9.09065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51487e+04 -1.51303e+04 -1.25691e+05 3.12880e+04 -9.44034e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 2.45728e+00 1.99186e-04 DD step 21281999 load imb.: force 18.7% Step Time Lambda 21282000 425640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03806e+03 1.21772e+04 1.41692e+01 8.42588e+01 -9.13535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44836e+04 -1.51437e+04 -1.25667e+05 3.13332e+04 -9.43340e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 -5.73479e+01 1.91195e-04 DD step 21282499 load imb.: force 17.1% Step Time Lambda 21282500 425650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05755e+03 1.21839e+04 2.48403e+01 4.66325e+01 -9.08697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46009e+04 -1.52032e+04 -1.25361e+05 3.14433e+04 -9.39175e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 -3.34151e+01 1.95758e-04 DD step 21282999 load imb.: force 18.4% Step Time Lambda 21283000 425660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05785e+03 1.22496e+04 3.19104e+01 8.39600e+01 -9.15379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51269e+04 -1.53044e+04 -1.26546e+05 3.13386e+04 -9.52073e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 -3.94195e+01 1.89304e-04 DD step 21283499 load imb.: force 19.0% Step Time Lambda 21283500 425670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05425e+03 1.22103e+04 2.02251e+01 5.84499e+01 -9.14653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47870e+04 -1.52461e+04 -1.26155e+05 3.15235e+04 -9.46317e+04 Temperature Pressure (bar) Constr. rmsd 3.01538e+02 -1.19840e+02 2.02714e-04 DD step 21283999 load imb.: force 17.7% Step Time Lambda 21284000 425680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01439e+03 1.25024e+04 2.67691e+01 5.32924e+01 -9.09119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48255e+04 -1.53543e+04 -1.25495e+05 3.17079e+04 -9.37870e+04 Temperature Pressure (bar) Constr. rmsd 3.03302e+02 -1.16467e+02 1.97006e-04 DD step 21284499 load imb.: force 19.0% Step Time Lambda 21284500 425690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27647e+03 1.22560e+04 3.36592e+01 5.55472e+01 -9.09508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51137e+04 -1.53288e+04 -1.25772e+05 3.13448e+04 -9.44268e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 -3.66931e+00 1.84943e-04 DD step 21284999 load imb.: force 18.3% Step Time Lambda 21285000 425700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94368e+03 1.22802e+04 3.68625e+01 3.94008e+01 -9.14191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47029e+04 -1.52340e+04 -1.26056e+05 3.12547e+04 -9.48012e+04 Temperature Pressure (bar) Constr. rmsd 2.98966e+02 -2.51967e+01 2.00829e-04 DD step 21285499 load imb.: force 18.6% Step Time Lambda 21285500 425710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09670e+03 1.21276e+04 3.47217e+01 6.08696e+01 -9.12333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41030e+04 -1.52318e+04 -1.25248e+05 3.13185e+04 -9.39298e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 -1.50095e+02 2.02634e-04 DD step 21285999 load imb.: force 24.3% Step Time Lambda 21286000 425720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11081e+03 1.23740e+04 1.77709e+01 5.25645e+01 -9.16915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49898e+04 -1.53332e+04 -1.26459e+05 3.12410e+04 -9.52182e+04 Temperature Pressure (bar) Constr. rmsd 2.98836e+02 -4.84740e+01 1.96890e-04 DD step 21286499 load imb.: force 19.6% Step Time Lambda 21286500 425730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02835e+03 1.22752e+04 3.27626e+01 5.78785e+01 -9.13999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44695e+04 -1.52184e+04 -1.25694e+05 3.14654e+04 -9.42282e+04 Temperature Pressure (bar) Constr. rmsd 3.00982e+02 1.38406e+01 1.92870e-04 DD step 21286999 load imb.: force 21.3% Step Time Lambda 21287000 425740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13858e+03 1.23780e+04 2.44422e+01 3.76694e+01 -9.09908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54460e+04 -1.53674e+04 -1.26226e+05 3.10790e+04 -9.51465e+04 Temperature Pressure (bar) Constr. rmsd 2.97286e+02 8.79881e+01 1.93037e-04 DD step 21287499 load imb.: force 19.5% Step Time Lambda 21287500 425750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15494e+03 1.23901e+04 2.95926e+01 5.10551e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49731e+04 -1.54205e+04 -1.25925e+05 3.14924e+04 -9.44326e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 1.26286e+02 1.92790e-04 DD step 21287999 load imb.: force 19.3% Step Time Lambda 21288000 425760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13146e+03 1.25040e+04 1.78838e+01 7.39436e+01 -9.11425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53096e+04 -1.54417e+04 -1.26167e+05 3.16607e+04 -9.45058e+04 Temperature Pressure (bar) Constr. rmsd 3.02850e+02 2.62625e+01 2.01788e-04 DD step 21288499 load imb.: force 19.8% Step Time Lambda 21288500 425770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85575e+03 1.23903e+04 2.52843e+01 6.53669e+01 -9.08710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51524e+04 -1.52300e+04 -1.25917e+05 3.16348e+04 -9.42819e+04 Temperature Pressure (bar) Constr. rmsd 3.02602e+02 -7.24010e+00 2.13262e-04 DD step 21288999 load imb.: force 23.1% Step Time Lambda 21289000 425780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09696e+03 1.23501e+04 2.45645e+01 6.35173e+01 -9.15469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53645e+04 -1.52995e+04 -1.26676e+05 3.14210e+04 -9.52547e+04 Temperature Pressure (bar) Constr. rmsd 3.00557e+02 6.21793e+01 2.03979e-04 DD step 21289499 load imb.: force 21.1% Step Time Lambda 21289500 425790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08559e+03 1.21662e+04 2.54222e+01 7.75127e+01 -9.11558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41147e+04 -1.51269e+04 -1.25043e+05 3.09848e+04 -9.40579e+04 Temperature Pressure (bar) Constr. rmsd 2.96384e+02 -5.48867e+01 2.00391e-04 DD step 21289999 load imb.: force 22.4% Step Time Lambda 21290000 425800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95881e+03 1.23168e+04 2.67521e+01 5.77919e+01 -9.11929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49884e+04 -1.52324e+04 -1.26053e+05 3.16047e+04 -9.44488e+04 Temperature Pressure (bar) Constr. rmsd 3.02314e+02 -6.47346e+00 2.08922e-04 DD step 21290499 load imb.: force 20.4% Step Time Lambda 21290500 425810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08359e+03 1.22485e+04 3.63690e+01 5.94238e+01 -9.05882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51080e+04 -1.52024e+04 -1.25471e+05 3.10523e+04 -9.44183e+04 Temperature Pressure (bar) Constr. rmsd 2.97031e+02 1.60138e+02 2.03689e-04 DD step 21290999 load imb.: force 23.1% Step Time Lambda 21291000 425820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99890e+03 1.22227e+04 6.12608e+01 6.17862e+01 -9.06941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49902e+04 -1.52930e+04 -1.25633e+05 3.14671e+04 -9.41655e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 -2.62856e+01 1.95332e-04 DD step 21291499 load imb.: force 18.7% Step Time Lambda 21291500 425830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10305e+03 1.22919e+04 3.91861e+01 7.23793e+01 -9.12648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48480e+04 -1.53827e+04 -1.25989e+05 3.09084e+04 -9.50806e+04 Temperature Pressure (bar) Constr. rmsd 2.95654e+02 -9.07536e+00 1.86574e-04 DD step 21291999 load imb.: force 20.0% Step Time Lambda 21292000 425840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87551e+03 1.24163e+04 1.86851e+01 6.30835e+01 -9.09069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48550e+04 -1.52701e+04 -1.25658e+05 3.14783e+04 -9.41802e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 -5.31682e+01 1.97544e-04 DD step 21292499 load imb.: force 19.4% Step Time Lambda 21292500 425850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00147e+03 1.20928e+04 1.94799e+01 5.27483e+01 -9.11859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48325e+04 -1.50576e+04 -1.25909e+05 3.15599e+04 -9.43495e+04 Temperature Pressure (bar) Constr. rmsd 3.01886e+02 7.78915e+01 1.97148e-04 DD step 21292999 load imb.: force 21.3% Step Time Lambda 21293000 425860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18013e+03 1.21223e+04 4.67461e+01 6.47158e+01 -9.12940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48096e+04 -1.53221e+04 -1.26012e+05 3.15307e+04 -9.44811e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 8.59370e-01 2.02470e-04 DD step 21293499 load imb.: force 18.8% Step Time Lambda 21293500 425870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12873e+03 1.24026e+04 3.96456e+01 5.61466e+01 -9.09749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51325e+04 -1.53502e+04 -1.25830e+05 3.13804e+04 -9.44501e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 -2.60627e+00 1.90264e-04 DD step 21293999 load imb.: force 20.0% Step Time Lambda 21294000 425880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16392e+03 1.20769e+04 2.99184e+01 6.07704e+01 -9.12566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46868e+04 -1.52731e+04 -1.25885e+05 3.14605e+04 -9.44245e+04 Temperature Pressure (bar) Constr. rmsd 3.00935e+02 -4.66576e+01 1.78566e-04 DD step 21294499 load imb.: force 19.8% Step Time Lambda 21294500 425890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10389e+03 1.21650e+04 2.81124e+01 5.45163e+01 -9.17171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38415e+04 -1.52096e+04 -1.25417e+05 3.10115e+04 -9.44053e+04 Temperature Pressure (bar) Constr. rmsd 2.96640e+02 -1.24883e+02 1.93063e-04 DD step 21294999 load imb.: force 19.7% Step Time Lambda 21295000 425900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05317e+03 1.20879e+04 2.89849e+01 3.72797e+01 -9.14687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48720e+04 -1.52777e+04 -1.26411e+05 3.10291e+04 -9.53819e+04 Temperature Pressure (bar) Constr. rmsd 2.96809e+02 -6.44494e+01 1.96143e-04 DD step 21295499 load imb.: force 18.8% Step Time Lambda 21295500 425910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17685e+03 1.23018e+04 4.44812e+01 8.12010e+01 -9.15458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48242e+04 -1.53217e+04 -1.26087e+05 3.09140e+04 -9.51733e+04 Temperature Pressure (bar) Constr. rmsd 2.95708e+02 2.97985e+01 2.05051e-04 DD step 21295999 load imb.: force 18.2% Step Time Lambda 21296000 425920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12650e+03 1.22411e+04 3.75354e+01 5.87475e+01 -9.10065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51377e+04 -1.54384e+04 -1.26119e+05 3.16715e+04 -9.44471e+04 Temperature Pressure (bar) Constr. rmsd 3.02954e+02 -4.19609e+01 1.89222e-04 DD step 21296499 load imb.: force 21.4% Step Time Lambda 21296500 425930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96790e+03 1.22335e+04 2.98381e+01 7.56540e+01 -9.08079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44083e+04 -1.51845e+04 -1.25094e+05 3.14134e+04 -9.36804e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 -6.55574e+01 1.97869e-04 DD step 21296999 load imb.: force 22.2% Step Time Lambda 21297000 425940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31456e+03 1.21784e+04 2.84836e+01 5.63374e+01 -9.12323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47616e+04 -1.53364e+04 -1.25753e+05 3.14769e+04 -9.42757e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 -8.07674e+01 1.93264e-04 DD step 21297499 load imb.: force 21.0% Step Time Lambda 21297500 425950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16590e+03 1.22647e+04 2.45967e+01 5.96221e+01 -9.11499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47053e+04 -1.52685e+04 -1.25609e+05 3.11614e+04 -9.44475e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 -4.34629e+01 1.94688e-04 DD step 21297999 load imb.: force 18.4% Step Time Lambda 21298000 425960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12075e+03 1.23316e+04 3.46965e+01 6.36754e+01 -9.11557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48907e+04 -1.53660e+04 -1.25862e+05 3.12529e+04 -9.46088e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 -1.24383e+01 2.01588e-04 DD step 21298499 load imb.: force 18.7% Step Time Lambda 21298500 425970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98891e+03 1.22194e+04 4.07857e+01 5.17653e+01 -9.13889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48167e+04 -1.52649e+04 -1.26170e+05 3.17562e+04 -9.44135e+04 Temperature Pressure (bar) Constr. rmsd 3.03763e+02 1.02767e+02 1.96338e-04 DD step 21298999 load imb.: force 23.2% Step Time Lambda 21299000 425980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18671e+03 1.23604e+04 5.09440e+01 4.27881e+01 -9.08449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54000e+04 -1.52945e+04 -1.25899e+05 3.15024e+04 -9.43961e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 -2.23284e+01 1.91747e-04 DD step 21299499 load imb.: force 18.1% Step Time Lambda 21299500 425990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24219e+03 1.21637e+04 2.24716e+01 6.05272e+01 -9.19930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47468e+04 -1.53366e+04 -1.26588e+05 3.15503e+04 -9.50372e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 1.56033e+01 2.00935e-04 DD step 21299999 load imb.: force 18.4% Step Time Lambda 21300000 426000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07426e+03 1.22447e+04 2.86204e+01 5.89238e+01 -9.08050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51480e+04 -1.52921e+04 -1.25839e+05 3.13384e+04 -9.45002e+04 Temperature Pressure (bar) Constr. rmsd 2.99767e+02 4.63589e+01 1.96166e-04 DD step 21300499 load imb.: force 17.2% Step Time Lambda 21300500 426010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87282e+03 1.21176e+04 3.40023e+01 6.24508e+01 -9.09916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44692e+04 -1.52326e+04 -1.25607e+05 3.17292e+04 -9.38774e+04 Temperature Pressure (bar) Constr. rmsd 3.03505e+02 -3.21696e+01 1.96540e-04 DD step 21300999 load imb.: force 18.2% Step Time Lambda 21301000 426020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94296e+03 1.24216e+04 3.63684e+01 6.00596e+01 -9.10578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52876e+04 -1.53153e+04 -1.26200e+05 3.17686e+04 -9.44310e+04 Temperature Pressure (bar) Constr. rmsd 3.03882e+02 -2.50492e+01 2.02492e-04 DD step 21301499 load imb.: force 18.4% Step Time Lambda 21301500 426030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21857e+03 1.22857e+04 3.03464e+01 5.21915e+01 -9.10724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51106e+04 -1.52903e+04 -1.25887e+05 3.12936e+04 -9.45929e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 3.71679e+01 2.03844e-04 DD step 21301999 load imb.: force 23.3% Step Time Lambda 21302000 426040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23034e+03 1.23248e+04 2.71073e+01 4.07034e+01 -9.11594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56196e+04 -1.52878e+04 -1.26444e+05 3.14529e+04 -9.49910e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 -9.59362e+01 1.94346e-04 DD step 21302499 load imb.: force 21.4% Step Time Lambda 21302500 426050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10059e+03 1.21886e+04 3.03382e+01 5.37240e+01 -9.13714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50206e+04 -1.52879e+04 -1.26307e+05 3.08816e+04 -9.54250e+04 Temperature Pressure (bar) Constr. rmsd 2.95397e+02 6.50880e+01 1.93990e-04 DD step 21302999 load imb.: force 22.0% Step Time Lambda 21303000 426060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15322e+03 1.23682e+04 2.54171e+01 6.17184e+01 -9.12126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52672e+04 -1.53434e+04 -1.26215e+05 3.12282e+04 -9.49864e+04 Temperature Pressure (bar) Constr. rmsd 2.98713e+02 6.59107e+01 1.83549e-04 DD step 21303499 load imb.: force 22.3% Step Time Lambda 21303500 426070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18055e+03 1.21927e+04 2.51909e+01 5.04477e+01 -9.14331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47780e+04 -1.52409e+04 -1.26003e+05 3.14368e+04 -9.45663e+04 Temperature Pressure (bar) Constr. rmsd 3.00709e+02 -2.13560e+01 1.98478e-04 DD step 21303999 load imb.: force 20.3% Step Time Lambda 21304000 426080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04205e+03 1.23707e+04 2.83986e+01 5.73025e+01 -9.06729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48966e+04 -1.53025e+04 -1.25373e+05 3.07416e+04 -9.46318e+04 Temperature Pressure (bar) Constr. rmsd 2.94058e+02 -1.03931e+02 1.96730e-04 DD step 21304499 load imb.: force 18.0% Step Time Lambda 21304500 426090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10602e+03 1.22031e+04 2.53260e+01 5.27435e+01 -9.11345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47789e+04 -1.52892e+04 -1.25815e+05 3.16042e+04 -9.42112e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 -2.95996e+01 2.03007e-04 DD step 21304999 load imb.: force 19.2% Step Time Lambda 21305000 426100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96469e+03 1.21684e+04 4.40806e+01 8.63925e+01 -9.15904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44151e+04 -1.51666e+04 -1.25909e+05 3.13408e+04 -9.45679e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 -6.11283e+01 1.91180e-04 DD step 21305499 load imb.: force 20.2% Step Time Lambda 21305500 426110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85740e+03 1.22273e+04 3.49915e+01 5.26134e+01 -9.10738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.52061e+04 -1.25921e+05 3.16143e+04 -9.43065e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 4.25524e+01 1.89950e-04 DD step 21305999 load imb.: force 20.7% Step Time Lambda 21306000 426120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16368e+03 1.25000e+04 2.37488e+01 6.54403e+01 -9.10466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50639e+04 -1.54981e+04 -1.25856e+05 3.19286e+04 -9.39271e+04 Temperature Pressure (bar) Constr. rmsd 3.05413e+02 3.32222e+01 1.97729e-04 DD step 21306499 load imb.: force 20.3% Step Time Lambda 21306500 426130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09853e+03 1.22921e+04 3.52512e+01 5.81798e+01 -9.11641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49065e+04 -1.52498e+04 -1.25836e+05 3.11121e+04 -9.47243e+04 Temperature Pressure (bar) Constr. rmsd 2.97602e+02 -8.89278e+01 1.94041e-04 DD step 21306999 load imb.: force 19.0% Step Time Lambda 21307000 426140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21442e+03 1.23896e+04 4.22060e+01 5.53664e+01 -9.13790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48808e+04 -1.54673e+04 -1.26026e+05 3.15353e+04 -9.44902e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 -2.85119e+01 2.07961e-04 DD step 21307499 load imb.: force 21.0% Step Time Lambda 21307500 426150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24216e+03 1.21135e+04 3.51653e+01 4.80373e+01 -9.16440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43472e+04 -1.53212e+04 -1.25873e+05 3.08087e+04 -9.50648e+04 Temperature Pressure (bar) Constr. rmsd 2.94700e+02 -3.35321e+01 1.97895e-04 DD step 21307999 load imb.: force 20.3% Step Time Lambda 21308000 426160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98186e+03 1.23189e+04 1.24698e+01 7.36276e+01 -9.11831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53083e+04 -1.53354e+04 -1.26440e+05 3.11926e+04 -9.52472e+04 Temperature Pressure (bar) Constr. rmsd 2.98373e+02 -1.37605e+01 1.92905e-04 DD step 21308499 load imb.: force 20.7% Step Time Lambda 21308500 426170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22654e+03 1.22125e+04 2.68884e+01 6.77931e+01 -9.12350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45506e+04 -1.52352e+04 -1.25487e+05 3.17323e+04 -9.37548e+04 Temperature Pressure (bar) Constr. rmsd 3.03535e+02 -7.10481e+01 1.92400e-04 DD step 21308999 load imb.: force 19.5% Step Time Lambda 21309000 426180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93121e+03 1.20884e+04 3.89946e+01 5.60451e+01 -9.10443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39272e+04 -1.50237e+04 -1.24881e+05 3.15288e+04 -9.33518e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 -1.25496e+01 1.88418e-04 DD step 21309499 load imb.: force 19.0% Step Time Lambda 21309500 426190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04660e+03 1.24396e+04 2.07685e+01 7.59508e+01 -9.07240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46814e+04 -1.51729e+04 -1.24995e+05 3.14214e+04 -9.35740e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 8.31896e+01 2.11339e-04 DD step 21309999 load imb.: force 18.8% Step Time Lambda 21310000 426200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91922e+03 1.22601e+04 2.37214e+01 6.73930e+01 -9.12391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48989e+04 -1.51918e+04 -1.26059e+05 3.10118e+04 -9.50476e+04 Temperature Pressure (bar) Constr. rmsd 2.96643e+02 -2.11507e-01 1.86688e-04 DD step 21310499 load imb.: force 18.1% Step Time Lambda 21310500 426210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02635e+03 1.22177e+04 4.20421e+01 6.02536e+01 -9.09926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50165e+04 -1.52593e+04 -1.25922e+05 3.08494e+04 -9.50727e+04 Temperature Pressure (bar) Constr. rmsd 2.95089e+02 -1.10026e+01 1.89171e-04 DD step 21310999 load imb.: force 21.0% Step Time Lambda 21311000 426220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98454e+03 1.21456e+04 2.09040e+01 8.34343e+01 -9.12815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46091e+04 -1.51635e+04 -1.25820e+05 3.15532e+04 -9.42665e+04 Temperature Pressure (bar) Constr. rmsd 3.01822e+02 -8.49032e+01 1.97886e-04 DD step 21311499 load imb.: force 17.8% Step Time Lambda 21311500 426230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82486e+03 1.22138e+04 3.21252e+01 6.71563e+01 -9.17772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51351e+04 -1.52826e+04 -1.27057e+05 3.15753e+04 -9.54817e+04 Temperature Pressure (bar) Constr. rmsd 3.02033e+02 -3.64370e+01 1.89947e-04 DD step 21311999 load imb.: force 19.7% Step Time Lambda 21312000 426240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06248e+03 1.20489e+04 3.74819e+01 7.14479e+01 -9.12681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46817e+04 -1.52307e+04 -1.25960e+05 3.13355e+04 -9.46247e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 7.10406e+01 1.92448e-04 DD step 21312499 load imb.: force 19.6% Step Time Lambda 21312500 426250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96556e+03 1.23687e+04 2.47305e+01 8.09531e+01 -9.12361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49403e+04 -1.53919e+04 -1.26128e+05 3.13230e+04 -9.48054e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 4.15184e+01 2.05661e-04 DD step 21312999 load imb.: force 18.9% Step Time Lambda 21313000 426260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02645e+03 1.22754e+04 2.53732e+01 6.34037e+01 -9.17175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46270e+04 -1.53078e+04 -1.26262e+05 3.15818e+04 -9.46799e+04 Temperature Pressure (bar) Constr. rmsd 3.02095e+02 1.63323e+01 2.06625e-04 DD step 21313499 load imb.: force 20.4% Step Time Lambda 21313500 426270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06275e+03 1.21062e+04 2.55950e+01 6.08547e+01 -9.14914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42564e+04 -1.52203e+04 -1.25713e+05 3.10200e+04 -9.46927e+04 Temperature Pressure (bar) Constr. rmsd 2.96721e+02 1.08160e+02 1.95224e-04 DD step 21313999 load imb.: force 19.8% Step Time Lambda 21314000 426280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15953e+03 1.20446e+04 2.88225e+01 6.98362e+01 -9.04737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43209e+04 -1.51238e+04 -1.24616e+05 3.12932e+04 -9.33224e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 8.12764e+01 1.90576e-04 DD step 21314499 load imb.: force 20.8% Step Time Lambda 21314500 426290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08010e+03 1.23202e+04 3.96009e+01 7.60983e+01 -9.13335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44476e+04 -1.52380e+04 -1.25503e+05 3.16162e+04 -9.38869e+04 Temperature Pressure (bar) Constr. rmsd 3.02424e+02 3.34663e+01 2.09891e-04 DD step 21314999 load imb.: force 21.6% Step Time Lambda 21315000 426300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06792e+03 1.23351e+04 3.59473e+01 6.15239e+01 -9.07060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54847e+04 -1.52904e+04 -1.25981e+05 3.11082e+04 -9.48724e+04 Temperature Pressure (bar) Constr. rmsd 2.97565e+02 1.15463e+02 1.97261e-04 DD step 21315499 load imb.: force 21.3% Step Time Lambda 21315500 426310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20982e+03 1.24534e+04 3.01948e+01 7.62810e+01 -9.11229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49114e+04 -1.54041e+04 -1.25669e+05 3.12092e+04 -9.44595e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 9.13809e+01 1.92967e-04 DD step 21315999 load imb.: force 18.9% Step Time Lambda 21316000 426320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16903e+03 1.23789e+04 2.95714e+01 5.47213e+01 -9.09885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50984e+04 -1.54384e+04 -1.25893e+05 3.09922e+04 -9.49009e+04 Temperature Pressure (bar) Constr. rmsd 2.96455e+02 5.76204e+01 1.95821e-04 DD step 21316499 load imb.: force 20.2% Step Time Lambda 21316500 426330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03316e+03 1.22273e+04 3.36075e+01 7.57084e+01 -9.07566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45636e+04 -1.52124e+04 -1.25163e+05 3.11600e+04 -9.40028e+04 Temperature Pressure (bar) Constr. rmsd 2.98061e+02 -6.34547e+01 1.94613e-04 DD step 21316999 load imb.: force 21.8% Step Time Lambda 21317000 426340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15367e+03 1.23561e+04 4.20664e+01 6.07895e+01 -9.11116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48229e+04 -1.51748e+04 -1.25497e+05 3.12748e+04 -9.42218e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 2.43528e+01 1.96126e-04 DD step 21317499 load imb.: force 17.0% Step Time Lambda 21317500 426350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30740e+03 1.22030e+04 3.31778e+01 5.18773e+01 -9.08174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46018e+04 -1.51811e+04 -1.25005e+05 3.17138e+04 -9.32912e+04 Temperature Pressure (bar) Constr. rmsd 3.03358e+02 -8.02998e+01 2.06765e-04 DD step 21317999 load imb.: force 20.2% Step Time Lambda 21318000 426360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19592e+03 1.24206e+04 2.86394e+01 6.02134e+01 -9.03639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55655e+04 -1.54152e+04 -1.25639e+05 3.13433e+04 -9.42960e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 5.77201e+01 2.10847e-04 DD step 21318499 load imb.: force 19.3% Step Time Lambda 21318500 426370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06624e+03 1.22266e+04 4.21000e+01 8.12953e+01 -9.09846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44986e+04 -1.53114e+04 -1.25378e+05 3.13891e+04 -9.39893e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 -1.13374e+02 1.87956e-04 DD step 21318999 load imb.: force 19.9% Step Time Lambda 21319000 426380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18518e+03 1.22068e+04 2.60306e+01 6.33280e+01 -9.08081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45671e+04 -1.53127e+04 -1.25207e+05 3.15557e+04 -9.36509e+04 Temperature Pressure (bar) Constr. rmsd 3.01846e+02 -2.11461e+01 1.83370e-04 DD step 21319499 load imb.: force 19.6% Step Time Lambda 21319500 426390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12087e+03 1.21293e+04 3.58491e+01 7.41161e+01 -9.15865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43223e+04 -1.51466e+04 -1.25695e+05 3.09618e+04 -9.47334e+04 Temperature Pressure (bar) Constr. rmsd 2.96165e+02 -2.25654e+01 1.88578e-04 DD step 21319999 load imb.: force 20.5% Step Time Lambda 21320000 426400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15357e+03 1.24793e+04 3.72259e+01 4.45615e+01 -9.08557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48783e+04 -1.54039e+04 -1.25423e+05 3.14950e+04 -9.39283e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 -4.59093e+01 1.96885e-04 DD step 21320499 load imb.: force 16.4% Step Time Lambda 21320500 426410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14635e+03 1.21942e+04 3.82272e+01 7.00230e+01 -9.15677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45647e+04 -1.52589e+04 -1.25942e+05 3.11761e+04 -9.47662e+04 Temperature Pressure (bar) Constr. rmsd 2.98215e+02 -4.27760e+01 1.97120e-04 DD step 21320999 load imb.: force 21.6% Step Time Lambda 21321000 426420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27028e+03 1.21213e+04 2.38470e+01 7.70589e+01 -9.12339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44668e+04 -1.53379e+04 -1.25546e+05 3.14069e+04 -9.41391e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 -4.12376e+01 1.93930e-04 DD step 21321499 load imb.: force 18.8% Step Time Lambda 21321500 426430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10598e+03 1.22831e+04 2.38226e+01 6.00267e+01 -9.08492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48065e+04 -1.52237e+04 -1.25406e+05 3.14858e+04 -9.39207e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 9.37356e+01 2.00623e-04 DD step 21321999 load imb.: force 17.8% Step Time Lambda 21322000 426440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05771e+03 1.20499e+04 3.35588e+01 8.20436e+01 -9.07156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41684e+04 -1.51604e+04 -1.24821e+05 3.16956e+04 -9.31256e+04 Temperature Pressure (bar) Constr. rmsd 3.03184e+02 5.41631e+01 2.03991e-04 DD step 21322499 load imb.: force 17.4% Step Time Lambda 21322500 426450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16741e+03 1.24695e+04 2.19087e+01 9.43923e+01 -9.07459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47941e+04 -1.53567e+04 -1.25143e+05 3.09825e+04 -9.41610e+04 Temperature Pressure (bar) Constr. rmsd 2.96362e+02 7.21934e+00 1.89448e-04 DD step 21322999 load imb.: force 20.8% Step Time Lambda 21323000 426460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88352e+03 1.22595e+04 3.18898e+01 6.80861e+01 -9.13628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48642e+04 -1.50986e+04 -1.26083e+05 3.13335e+04 -9.47490e+04 Temperature Pressure (bar) Constr. rmsd 2.99721e+02 6.07667e+01 2.05283e-04 DD step 21323499 load imb.: force 19.8% Step Time Lambda 21323500 426470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04744e+03 1.21868e+04 3.66834e+01 8.38748e+01 -9.08800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52457e+04 -1.51070e+04 -1.25878e+05 3.12586e+04 -9.46193e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 6.97902e+01 1.90468e-04 DD step 21323999 load imb.: force 21.1% Step Time Lambda 21324000 426480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06575e+03 1.24569e+04 4.39731e+01 6.06071e+01 -9.06911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53864e+04 -1.53886e+04 -1.25839e+05 3.15988e+04 -9.42400e+04 Temperature Pressure (bar) Constr. rmsd 3.02258e+02 1.12732e+02 1.99370e-04 DD step 21324499 load imb.: force 20.2% Step Time Lambda 21324500 426490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06092e+03 1.24585e+04 2.22762e+01 6.43909e+01 -9.17698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50414e+04 -1.54252e+04 -1.26630e+05 3.16609e+04 -9.49695e+04 Temperature Pressure (bar) Constr. rmsd 3.02852e+02 1.19115e+01 2.06699e-04 DD step 21324999 load imb.: force 21.8% Step Time Lambda 21325000 426500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88810e+03 1.23637e+04 2.81105e+01 6.90640e+01 -9.06693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44425e+04 -1.51629e+04 -1.24926e+05 3.16460e+04 -9.32797e+04 Temperature Pressure (bar) Constr. rmsd 3.02710e+02 -2.16904e+01 1.95446e-04 DD step 21325499 load imb.: force 18.3% Step Time Lambda 21325500 426510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21642e+03 1.24361e+04 4.14827e+01 7.13973e+01 -9.16518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46182e+04 -1.53675e+04 -1.25872e+05 3.14741e+04 -9.43980e+04 Temperature Pressure (bar) Constr. rmsd 3.01065e+02 -4.96397e+01 1.92890e-04 DD step 21325999 load imb.: force 19.4% Step Time Lambda 21326000 426520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07222e+03 1.22120e+04 2.64421e+01 7.54389e+01 -9.07154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44631e+04 -1.53710e+04 -1.25163e+05 3.15856e+04 -9.35778e+04 Temperature Pressure (bar) Constr. rmsd 3.02132e+02 -7.05647e+01 2.05208e-04 DD step 21326499 load imb.: force 19.6% Step Time Lambda 21326500 426530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89591e+03 1.23008e+04 2.67608e+01 5.95444e+01 -9.05415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47295e+04 -1.51928e+04 -1.25181e+05 3.07840e+04 -9.43967e+04 Temperature Pressure (bar) Constr. rmsd 2.94464e+02 -2.21347e+01 1.90569e-04 DD step 21326999 load imb.: force 24.1% Step Time Lambda 21327000 426540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12191e+03 1.24029e+04 3.36959e+01 4.71893e+01 -9.09845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55369e+04 -1.53821e+04 -1.26298e+05 3.12919e+04 -9.50059e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 1.11822e+01 1.97305e-04 DD step 21327499 load imb.: force 21.7% Step Time Lambda 21327500 426550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03083e+03 1.24981e+04 2.94661e+01 5.64313e+01 -9.10027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56764e+04 -1.54061e+04 -1.26470e+05 3.12752e+04 -9.51952e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 2.60070e+01 1.97425e-04 DD step 21327999 load imb.: force 17.5% Step Time Lambda 21328000 426560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91379e+03 1.24373e+04 2.48058e+01 7.51299e+01 -9.05754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54309e+04 -1.53692e+04 -1.25925e+05 3.16606e+04 -9.42640e+04 Temperature Pressure (bar) Constr. rmsd 3.02849e+02 5.29690e+01 1.90925e-04 DD step 21328499 load imb.: force 21.0% Step Time Lambda 21328500 426570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08830e+03 1.20675e+04 2.84158e+01 5.23187e+01 -9.12449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44552e+04 -1.51690e+04 -1.25633e+05 3.14318e+04 -9.42007e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 8.48843e+00 1.94291e-04 DD step 21328999 load imb.: force 19.0% Step Time Lambda 21329000 426580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02833e+03 1.23244e+04 2.66541e+01 4.17128e+01 -9.10512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46168e+04 -1.52515e+04 -1.25498e+05 3.14155e+04 -9.40830e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 -8.25193e+01 2.11964e-04 DD step 21329499 load imb.: force 18.3% Step Time Lambda 21329500 426590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23880e+03 1.21764e+04 1.50211e+01 4.35842e+01 -9.16952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39093e+04 -1.52715e+04 -1.25402e+05 3.12687e+04 -9.41336e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 -6.59559e+01 1.94305e-04 DD step 21329999 load imb.: force 20.9% Step Time Lambda 21330000 426600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09849e+03 1.21966e+04 4.38951e+01 5.51736e+01 -9.11230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45808e+04 -1.53609e+04 -1.25671e+05 3.14857e+04 -9.41848e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 -9.09404e+01 1.96122e-04 DD step 21330499 load imb.: force 20.5% Step Time Lambda 21330500 426610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00007e+03 1.24718e+04 3.56925e+01 7.68198e+01 -9.08108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47869e+04 -1.51851e+04 -1.25199e+05 3.12146e+04 -9.39839e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 -3.84089e+01 1.95326e-04 DD step 21330999 load imb.: force 20.3% Step Time Lambda 21331000 426620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08706e+03 1.23645e+04 2.39463e+01 6.64790e+01 -9.07796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47983e+04 -1.52835e+04 -1.25319e+05 3.15869e+04 -9.37325e+04 Temperature Pressure (bar) Constr. rmsd 3.02144e+02 -1.20518e+02 1.99773e-04 DD step 21331499 load imb.: force 17.3% Step Time Lambda 21331500 426630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09447e+03 1.23079e+04 1.12698e+01 5.11771e+01 -9.04731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55127e+04 -1.52731e+04 -1.25794e+05 3.11594e+04 -9.46346e+04 Temperature Pressure (bar) Constr. rmsd 2.98055e+02 -1.96343e+01 1.96343e-04 DD step 21331999 load imb.: force 24.0% Step Time Lambda 21332000 426640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11297e+03 1.23637e+04 2.82717e+01 5.78546e+01 -9.07422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50669e+04 -1.52242e+04 -1.25470e+05 3.13091e+04 -9.41613e+04 Temperature Pressure (bar) Constr. rmsd 2.99487e+02 -8.80685e+00 1.94693e-04 DD step 21332499 load imb.: force 17.9% Step Time Lambda 21332500 426650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92139e+03 1.23353e+04 3.54936e+01 4.55219e+01 -9.12959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47645e+04 -1.52763e+04 -1.25999e+05 3.15093e+04 -9.44897e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 -7.94069e+01 1.92499e-04 DD step 21332999 load imb.: force 20.4% Step Time Lambda 21333000 426660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02055e+03 1.24289e+04 2.95302e+01 5.94368e+01 -9.12875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52137e+04 -1.52698e+04 -1.26233e+05 3.14470e+04 -9.47855e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 1.90951e+01 1.89344e-04 DD step 21333499 load imb.: force 19.5% Step Time Lambda 21333500 426670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08875e+03 1.24295e+04 3.16733e+01 7.66864e+01 -9.13234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54118e+04 -1.54625e+04 -1.26571e+05 3.17322e+04 -9.48390e+04 Temperature Pressure (bar) Constr. rmsd 3.03534e+02 -2.54832e+01 2.00300e-04 DD step 21333999 load imb.: force 16.1% Step Time Lambda 21334000 426680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99807e+03 1.21938e+04 4.18167e+01 5.95479e+01 -9.07756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47060e+04 -1.52337e+04 -1.25422e+05 3.13362e+04 -9.40859e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 -1.50349e+01 1.80930e-04 DD step 21334499 load imb.: force 21.8% Step Time Lambda 21334500 426690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05801e+03 1.20450e+04 2.52315e+01 7.17030e+01 -9.14273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42093e+04 -1.52249e+04 -1.25662e+05 3.13324e+04 -9.43291e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 -3.82376e+01 2.01798e-04 DD step 21334999 load imb.: force 18.4% Step Time Lambda 21335000 426700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08462e+03 1.23975e+04 3.55108e+01 8.74035e+01 -9.06710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48953e+04 -1.54726e+04 -1.25434e+05 3.17271e+04 -9.37067e+04 Temperature Pressure (bar) Constr. rmsd 3.03485e+02 -1.10927e+02 2.06616e-04 DD step 21335499 load imb.: force 21.0% Step Time Lambda 21335500 426710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10267e+03 1.22350e+04 1.45412e+01 7.92047e+01 -9.13664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45440e+04 -1.53001e+04 -1.25779e+05 3.15955e+04 -9.41836e+04 Temperature Pressure (bar) Constr. rmsd 3.02227e+02 -7.08238e+01 1.99668e-04 DD step 21335999 load imb.: force 19.9% Step Time Lambda 21336000 426720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08705e+03 1.23391e+04 3.46271e+01 6.23840e+01 -9.07695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49468e+04 -1.54152e+04 -1.25608e+05 3.15709e+04 -9.40373e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 4.15836e+00 1.98463e-04 DD step 21336499 load imb.: force 16.3% Step Time Lambda 21336500 426730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96839e+03 1.23737e+04 3.17563e+01 5.78452e+01 -9.12749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49576e+04 -1.52773e+04 -1.26078e+05 3.21969e+04 -9.38812e+04 Temperature Pressure (bar) Constr. rmsd 3.07979e+02 1.20426e+02 2.17220e-04 DD step 21336999 load imb.: force 19.4% Step Time Lambda 21337000 426740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09450e+03 1.23843e+04 3.79184e+01 7.14706e+01 -9.11641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50771e+04 -1.53544e+04 -1.26007e+05 3.16815e+04 -9.43258e+04 Temperature Pressure (bar) Constr. rmsd 3.03049e+02 3.01377e+01 2.08343e-04 DD step 21337499 load imb.: force 21.4% Step Time Lambda 21337500 426750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94406e+03 1.20811e+04 2.52916e+01 7.05474e+01 -9.08535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45101e+04 -1.50605e+04 -1.25303e+05 3.12077e+04 -9.40954e+04 Temperature Pressure (bar) Constr. rmsd 2.98517e+02 1.19808e+02 1.98001e-04 DD step 21337999 load imb.: force 19.2% Step Time Lambda 21338000 426760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93627e+03 1.22405e+04 5.00182e+01 5.80540e+01 -9.07731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44588e+04 -1.52511e+04 -1.25198e+05 3.09282e+04 -9.42700e+04 Temperature Pressure (bar) Constr. rmsd 2.95843e+02 -7.33957e+01 1.85017e-04 DD step 21338499 load imb.: force 18.0% Step Time Lambda 21338500 426770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99373e+03 1.23429e+04 3.65671e+01 4.94861e+01 -9.14054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45571e+04 -1.52658e+04 -1.25806e+05 3.14900e+04 -9.43155e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 -3.07708e+01 1.88015e-04 DD step 21338999 load imb.: force 19.1% Step Time Lambda 21339000 426780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02326e+03 1.23642e+04 3.86722e+01 5.00306e+01 -9.11000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51142e+04 -1.53240e+04 -1.26062e+05 3.13252e+04 -9.47368e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 4.19610e+00 2.00676e-04 DD step 21339499 load imb.: force 19.8% Step Time Lambda 21339500 426790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11514e+03 1.22534e+04 3.51406e+01 4.24569e+01 -9.07377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46393e+04 -1.52302e+04 -1.25161e+05 3.11558e+04 -9.40052e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 -7.59754e+01 1.92688e-04 DD step 21339999 load imb.: force 21.7% Step Time Lambda 21340000 426800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20990e+03 1.24149e+04 2.67126e+01 6.77204e+01 -9.12985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58936e+04 -1.54468e+04 -1.26920e+05 3.10279e+04 -9.58919e+04 Temperature Pressure (bar) Constr. rmsd 2.96797e+02 -7.08811e+01 2.03084e-04 DD step 21340499 load imb.: force 19.8% Step Time Lambda 21340500 426810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20193e+03 1.24110e+04 3.36694e+01 4.76309e+01 -9.08224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48752e+04 -1.53745e+04 -1.25378e+05 3.19761e+04 -9.34018e+04 Temperature Pressure (bar) Constr. rmsd 3.05867e+02 4.38460e+00 2.10853e-04 DD step 21340999 load imb.: force 19.0% Step Time Lambda 21341000 426820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08319e+03 1.22233e+04 3.48160e+01 9.08403e+01 -9.11521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48057e+04 -1.52653e+04 -1.25791e+05 3.10924e+04 -9.46987e+04 Temperature Pressure (bar) Constr. rmsd 2.97414e+02 3.63141e+01 1.90342e-04 DD step 21341499 load imb.: force 20.3% Step Time Lambda 21341500 426830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11379e+03 1.22588e+04 3.30777e+01 6.30186e+01 -9.11452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49139e+04 -1.52305e+04 -1.25821e+05 3.18499e+04 -9.39710e+04 Temperature Pressure (bar) Constr. rmsd 3.04659e+02 -1.74760e+01 2.07984e-04 DD step 21341999 load imb.: force 18.7% Step Time Lambda 21342000 426840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06056e+03 1.22158e+04 2.41551e+01 7.95612e+01 -9.11023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41486e+04 -1.52640e+04 -1.25135e+05 3.13785e+04 -9.37565e+04 Temperature Pressure (bar) Constr. rmsd 3.00151e+02 -3.88628e+01 1.98088e-04 DD step 21342499 load imb.: force 18.5% Step Time Lambda 21342500 426850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07233e+03 1.24967e+04 3.18433e+01 4.91561e+01 -9.07391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52344e+04 -1.54170e+04 -1.25740e+05 3.15459e+04 -9.41945e+04 Temperature Pressure (bar) Constr. rmsd 3.01752e+02 -6.50205e+00 2.02892e-04 DD step 21342999 load imb.: force 17.3% Step Time Lambda 21343000 426860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02148e+03 1.21902e+04 3.30393e+01 5.64332e+01 -9.10235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45397e+04 -1.51041e+04 -1.25366e+05 3.16446e+04 -9.37215e+04 Temperature Pressure (bar) Constr. rmsd 3.02696e+02 6.49291e+01 1.96449e-04 DD step 21343499 load imb.: force 23.1% Step Time Lambda 21343500 426870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87571e+03 1.24038e+04 3.32225e+01 5.36206e+01 -9.12967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52871e+04 -1.52839e+04 -1.26501e+05 3.10882e+04 -9.54132e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 8.06285e+00 1.96892e-04 DD step 21343999 load imb.: force 21.5% Step Time Lambda 21344000 426880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11576e+03 1.23304e+04 2.65814e+01 5.22705e+01 -9.11169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48117e+04 -1.52881e+04 -1.25692e+05 3.14566e+04 -9.42351e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 1.45374e+02 2.07317e-04 DD step 21344499 load imb.: force 18.1% Step Time Lambda 21344500 426890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25596e+03 1.22349e+04 3.23696e+01 7.30495e+01 -9.10439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42663e+04 -1.51856e+04 -1.24899e+05 3.17069e+04 -9.31925e+04 Temperature Pressure (bar) Constr. rmsd 3.03292e+02 5.58883e+01 2.03487e-04 DD step 21344999 load imb.: force 18.8% Step Time Lambda 21345000 426900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01784e+03 1.25818e+04 4.74536e+01 4.90515e+01 -9.09568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51881e+04 -1.56225e+04 -1.26071e+05 3.14018e+04 -9.46694e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 -2.97727e+01 1.92719e-04 DD step 21345499 load imb.: force 16.9% Step Time Lambda 21345500 426910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02141e+03 1.23576e+04 3.64533e+01 4.69501e+01 -9.12378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48103e+04 -1.52504e+04 -1.25836e+05 3.12074e+04 -9.46286e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 1.41154e+01 1.84037e-04 DD step 21345999 load imb.: force 20.0% Step Time Lambda 21346000 426920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26486e+03 1.23518e+04 3.47712e+01 6.71119e+01 -9.08102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48961e+04 -1.52618e+04 -1.25250e+05 3.10989e+04 -9.41508e+04 Temperature Pressure (bar) Constr. rmsd 2.97476e+02 7.31755e+01 1.89492e-04 DD step 21346499 load imb.: force 20.4% Step Time Lambda 21346500 426930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99257e+03 1.24290e+04 2.55123e+01 5.90418e+01 -9.11882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46622e+04 -1.52975e+04 -1.25642e+05 3.10967e+04 -9.45450e+04 Temperature Pressure (bar) Constr. rmsd 2.97455e+02 -1.45535e+00 1.90807e-04 DD step 21346999 load imb.: force 18.1% Step Time Lambda 21347000 426940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28335e+03 1.23140e+04 4.00683e+01 6.73327e+01 -9.11683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47551e+04 -1.52202e+04 -1.25439e+05 3.14160e+04 -9.40228e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 6.80757e+01 1.98619e-04 DD step 21347499 load imb.: force 17.0% Step Time Lambda 21347500 426950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87050e+03 1.24268e+04 2.59162e+01 7.27852e+01 -9.14502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43759e+04 -1.51564e+04 -1.25587e+05 3.11206e+04 -9.44659e+04 Temperature Pressure (bar) Constr. rmsd 2.97684e+02 2.67836e+00 1.94321e-04 DD step 21347999 load imb.: force 18.6% Step Time Lambda 21348000 426960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12852e+03 1.24128e+04 2.35351e+01 6.63160e+01 -9.08497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49559e+04 -1.53426e+04 -1.25517e+05 3.14159e+04 -9.41011e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 -3.49695e+01 1.96934e-04 DD step 21348499 load imb.: force 18.5% Step Time Lambda 21348500 426970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00217e+03 1.23842e+04 2.57916e+01 4.24002e+01 -9.12840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51592e+04 -1.51981e+04 -1.26187e+05 3.15363e+04 -9.46504e+04 Temperature Pressure (bar) Constr. rmsd 3.01660e+02 -5.42223e+01 1.94524e-04 DD step 21348999 load imb.: force 17.0% Step Time Lambda 21349000 426980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13973e+03 1.23814e+04 4.03430e+01 5.31387e+01 -9.10829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47401e+04 -1.53258e+04 -1.25534e+05 3.12877e+04 -9.42465e+04 Temperature Pressure (bar) Constr. rmsd 2.99282e+02 1.67582e+01 1.99678e-04 DD step 21349499 load imb.: force 19.7% Step Time Lambda 21349500 426990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43527e+03 1.22784e+04 1.97180e+01 7.39652e+01 -9.14717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49228e+04 -1.53054e+04 -1.25892e+05 3.12920e+04 -9.46005e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 -8.40381e+01 1.99166e-04 DD step 21349999 load imb.: force 18.5% Step Time Lambda 21350000 427000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13065e+03 1.20727e+04 3.95352e+01 4.41668e+01 -9.10628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40549e+04 -1.52382e+04 -1.25069e+05 3.16342e+04 -9.34346e+04 Temperature Pressure (bar) Constr. rmsd 3.02597e+02 8.89289e+00 2.01747e-04 DD step 21350499 load imb.: force 21.4% Step Time Lambda 21350500 427010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06251e+03 1.22391e+04 2.18246e+01 5.32028e+01 -9.12012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47816e+04 -1.53340e+04 -1.25940e+05 3.15431e+04 -9.43971e+04 Temperature Pressure (bar) Constr. rmsd 3.01725e+02 3.04501e+01 2.16561e-04 DD step 21350999 load imb.: force 21.3% Step Time Lambda 21351000 427020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04995e+03 1.23244e+04 2.95072e+01 5.33492e+01 -9.09454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48208e+04 -1.52635e+04 -1.25572e+05 3.12740e+04 -9.42984e+04 Temperature Pressure (bar) Constr. rmsd 2.99151e+02 -9.09908e+01 1.97850e-04 DD step 21351499 load imb.: force 17.3% Step Time Lambda 21351500 427030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18485e+03 1.22659e+04 2.32513e+01 6.54818e+01 -9.11120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53628e+04 -1.53650e+04 -1.26300e+05 3.19897e+04 -9.43106e+04 Temperature Pressure (bar) Constr. rmsd 3.05997e+02 6.94774e+01 1.94156e-04 DD step 21351999 load imb.: force 19.3% Step Time Lambda 21352000 427040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16157e+03 1.22767e+04 3.17984e+01 6.28645e+01 -9.09931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52436e+04 -1.52902e+04 -1.25994e+05 3.16621e+04 -9.43319e+04 Temperature Pressure (bar) Constr. rmsd 3.02863e+02 1.91828e+02 1.99653e-04 DD step 21352499 load imb.: force 20.4% Step Time Lambda 21352500 427050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20467e+03 1.23563e+04 2.31270e+01 6.30793e+01 -9.16028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50688e+04 -1.54043e+04 -1.26429e+05 3.11242e+04 -9.53046e+04 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 -5.16546e+01 1.98531e-04 DD step 21352999 load imb.: force 21.9% Step Time Lambda 21353000 427060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18685e+03 1.21545e+04 1.87040e+01 8.84841e+01 -9.13922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46952e+04 -1.53690e+04 -1.26008e+05 3.15305e+04 -9.44774e+04 Temperature Pressure (bar) Constr. rmsd 3.01605e+02 6.27651e+01 2.00314e-04 DD step 21353499 load imb.: force 23.0% Step Time Lambda 21353500 427070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93474e+03 1.20943e+04 3.77165e+01 5.97970e+01 -9.13597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47813e+04 -1.53463e+04 -1.26361e+05 3.16080e+04 -9.47527e+04 Temperature Pressure (bar) Constr. rmsd 3.02346e+02 -1.46518e+01 1.94732e-04 DD step 21353999 load imb.: force 22.5% Step Time Lambda 21354000 427080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92928e+03 1.21525e+04 4.96733e+01 6.66435e+01 -9.13300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46991e+04 -1.50700e+04 -1.25901e+05 3.10536e+04 -9.48474e+04 Temperature Pressure (bar) Constr. rmsd 2.97043e+02 -7.47106e+01 2.02889e-04 DD step 21354499 load imb.: force 18.1% Step Time Lambda 21354500 427090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99214e+03 1.21215e+04 3.17485e+01 6.68449e+01 -9.06174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46913e+04 -1.51460e+04 -1.25242e+05 3.09559e+04 -9.42865e+04 Temperature Pressure (bar) Constr. rmsd 2.96109e+02 7.56770e+01 1.91055e-04 DD step 21354999 load imb.: force 19.8% Step Time Lambda 21355000 427100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93117e+03 1.22375e+04 3.45252e+01 4.19935e+01 -9.10232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48496e+04 -1.52471e+04 -1.25875e+05 3.11037e+04 -9.47710e+04 Temperature Pressure (bar) Constr. rmsd 2.97522e+02 1.40064e+01 1.87933e-04 DD step 21355499 load imb.: force 22.4% Step Time Lambda 21355500 427110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09993e+03 1.23296e+04 2.43698e+01 5.22698e+01 -9.14548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46998e+04 -1.52227e+04 -1.25871e+05 3.15300e+04 -9.43412e+04 Temperature Pressure (bar) Constr. rmsd 3.01600e+02 -3.83213e+01 2.10253e-04 DD step 21355999 load imb.: force 22.2% Step Time Lambda 21356000 427120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19486e+03 1.22267e+04 2.80397e+01 5.82718e+01 -9.08168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50105e+04 -1.53519e+04 -1.25671e+05 3.15614e+04 -9.41099e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 1.90179e+01 1.99246e-04 DD step 21356499 load imb.: force 19.7% Step Time Lambda 21356500 427130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98353e+03 1.21234e+04 2.59259e+01 4.61351e+01 -9.09731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43458e+04 -1.51412e+04 -1.25281e+05 3.15685e+04 -9.37126e+04 Temperature Pressure (bar) Constr. rmsd 3.01968e+02 3.15513e+01 1.98453e-04 DD step 21356999 load imb.: force 17.9% Step Time Lambda 21357000 427140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21736e+03 1.19738e+04 3.55011e+01 6.19910e+01 -9.13366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40351e+04 -1.51320e+04 -1.25215e+05 3.11571e+04 -9.40580e+04 Temperature Pressure (bar) Constr. rmsd 2.98032e+02 9.43003e+01 1.88190e-04 DD step 21357499 load imb.: force 19.3% Step Time Lambda 21357500 427150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13411e+03 1.21654e+04 1.98225e+01 5.73642e+01 -9.12240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43917e+04 -1.52792e+04 -1.25518e+05 3.14974e+04 -9.40208e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 -4.57322e+01 1.97889e-04 DD step 21357999 load imb.: force 18.3% Step Time Lambda 21358000 427160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16229e+03 1.23246e+04 2.05076e+01 7.29749e+01 -9.10569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50388e+04 -1.53349e+04 -1.25850e+05 3.15844e+04 -9.42658e+04 Temperature Pressure (bar) Constr. rmsd 3.02120e+02 6.38056e+01 1.94961e-04 DD step 21358499 load imb.: force 20.3% Step Time Lambda 21358500 427170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94123e+03 1.21138e+04 3.63491e+01 5.10601e+01 -9.11112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41802e+04 -1.50178e+04 -1.25167e+05 3.13942e+04 -9.37726e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 -7.63646e+01 1.94055e-04 DD step 21358999 load imb.: force 18.3% Step Time Lambda 21359000 427180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10313e+03 1.22404e+04 3.29855e+01 7.48960e+01 -9.14585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47292e+04 -1.51554e+04 -1.25892e+05 3.15960e+04 -9.42957e+04 Temperature Pressure (bar) Constr. rmsd 3.02231e+02 -4.43653e+01 1.91380e-04 DD step 21359499 load imb.: force 16.7% Step Time Lambda 21359500 427190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18659e+03 1.21156e+04 3.23170e+01 7.19698e+01 -9.12117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43228e+04 -1.51830e+04 -1.25311e+05 3.12174e+04 -9.40936e+04 Temperature Pressure (bar) Constr. rmsd 2.98610e+02 -6.02798e+01 2.03181e-04 DD step 21359999 load imb.: force 18.2% Step Time Lambda 21360000 427200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97944e+03 1.23349e+04 3.21340e+01 6.17532e+01 -9.15489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41679e+04 -1.53739e+04 -1.25682e+05 3.14523e+04 -9.42301e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 -5.80578e+01 2.04893e-04 DD step 21360499 load imb.: force 18.8% Step Time Lambda 21360500 427210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16126e+03 1.21232e+04 2.74340e+01 4.35404e+01 -9.13499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47327e+04 -1.52324e+04 -1.25960e+05 3.10460e+04 -9.49136e+04 Temperature Pressure (bar) Constr. rmsd 2.96970e+02 3.85154e-01 1.93891e-04 DD step 21360999 load imb.: force 17.4% Step Time Lambda 21361000 427220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10527e+03 1.22340e+04 3.47961e+01 4.98973e+01 -9.06329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53064e+04 -1.53388e+04 -1.25854e+05 3.12168e+04 -9.46373e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 6.41624e+01 1.91615e-04 DD step 21361499 load imb.: force 22.4% Step Time Lambda 21361500 427230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10848e+03 1.22845e+04 2.61496e+01 4.90617e+01 -9.08039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46512e+04 -1.52649e+04 -1.25252e+05 3.17009e+04 -9.35510e+04 Temperature Pressure (bar) Constr. rmsd 3.03234e+02 7.55776e+01 1.93184e-04 DD step 21361999 load imb.: force 17.5% Step Time Lambda 21362000 427240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02330e+03 1.24843e+04 2.82615e+01 7.35505e+01 -9.12464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52140e+04 -1.53336e+04 -1.26185e+05 3.14684e+04 -9.47161e+04 Temperature Pressure (bar) Constr. rmsd 3.01011e+02 2.21354e+01 1.98904e-04 DD step 21362499 load imb.: force 18.8% Step Time Lambda 21362500 427250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25793e+03 1.22622e+04 2.80040e+01 6.44547e+01 -9.12383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45167e+04 -1.52775e+04 -1.25420e+05 3.16427e+04 -9.37771e+04 Temperature Pressure (bar) Constr. rmsd 3.02678e+02 2.78713e+01 2.08117e-04 DD step 21362999 load imb.: force 17.7% Step Time Lambda 21363000 427260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13430e+03 1.24241e+04 2.74376e+01 6.27686e+01 -9.12088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51070e+04 -1.53484e+04 -1.26016e+05 3.15301e+04 -9.44855e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 2.93361e+01 1.99097e-04 DD step 21363499 load imb.: force 18.1% Step Time Lambda 21363500 427270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92368e+03 1.21626e+04 2.74371e+01 7.86231e+01 -9.12565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43021e+04 -1.50838e+04 -1.25450e+05 3.09951e+04 -9.44550e+04 Temperature Pressure (bar) Constr. rmsd 2.96483e+02 -9.68130e+00 2.03711e-04 DD step 21363999 load imb.: force 17.6% Step Time Lambda 21364000 427280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22850e+03 1.22711e+04 3.15438e+01 5.29051e+01 -9.15796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49450e+04 -1.53113e+04 -1.26252e+05 3.19853e+04 -9.42666e+04 Temperature Pressure (bar) Constr. rmsd 3.05955e+02 1.02243e+02 1.94065e-04 DD step 21364499 load imb.: force 17.2% Step Time Lambda 21364500 427290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19730e+03 1.24320e+04 2.52889e+01 9.27855e+01 -9.10538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51726e+04 -1.52843e+04 -1.25763e+05 3.09601e+04 -9.48032e+04 Temperature Pressure (bar) Constr. rmsd 2.96149e+02 -2.68736e+01 1.97810e-04 DD step 21364999 load imb.: force 18.4% Step Time Lambda 21365000 427300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06526e+03 1.24137e+04 3.66605e+01 5.62517e+01 -9.08766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54884e+04 -1.53802e+04 -1.26173e+05 3.08147e+04 -9.53587e+04 Temperature Pressure (bar) Constr. rmsd 2.94757e+02 8.62032e+01 1.86122e-04 DD step 21365499 load imb.: force 20.4% Step Time Lambda 21365500 427310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25812e+03 1.22555e+04 2.43455e+01 5.57970e+01 -9.10350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48830e+04 -1.53018e+04 -1.25626e+05 3.16367e+04 -9.39893e+04 Temperature Pressure (bar) Constr. rmsd 3.02621e+02 -1.29442e+01 2.01297e-04 DD step 21365999 load imb.: force 19.0% Step Time Lambda 21366000 427320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29688e+03 1.23773e+04 3.77721e+01 6.08677e+01 -9.09996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47584e+04 -1.53941e+04 -1.25379e+05 3.16260e+04 -9.37533e+04 Temperature Pressure (bar) Constr. rmsd 3.02518e+02 -5.11784e+01 1.95487e-04 DD step 21366499 load imb.: force 17.5% Step Time Lambda 21366500 427330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23035e+03 1.22655e+04 3.44507e+01 5.33944e+01 -9.11202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49201e+04 -1.53225e+04 -1.25779e+05 3.13563e+04 -9.44228e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 3.13597e+00 1.96978e-04 DD step 21366999 load imb.: force 17.4% Step Time Lambda 21367000 427340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12657e+03 1.24628e+04 2.02868e+01 5.36173e+01 -9.11679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49700e+04 -1.55243e+04 -1.25999e+05 3.17064e+04 -9.42927e+04 Temperature Pressure (bar) Constr. rmsd 3.03287e+02 4.30297e-01 2.05055e-04 DD step 21367499 load imb.: force 18.7% Step Time Lambda 21367500 427350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15499e+03 1.21002e+04 4.61218e+01 7.00418e+01 -9.13133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45228e+04 -1.52649e+04 -1.25730e+05 3.11335e+04 -9.45961e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 -8.97216e+01 1.83055e-04 DD step 21367999 load imb.: force 18.6% Step Time Lambda 21368000 427360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92334e+03 1.23806e+04 3.10460e+01 6.40103e+01 -9.14401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46541e+04 -1.52917e+04 -1.25987e+05 3.18042e+04 -9.41827e+04 Temperature Pressure (bar) Constr. rmsd 3.04223e+02 -5.32637e+01 1.96673e-04 DD step 21368499 load imb.: force 25.6% Step Time Lambda 21368500 427370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16324e+03 1.21495e+04 3.67927e+01 6.96769e+01 -9.13940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49082e+04 -1.52920e+04 -1.26175e+05 3.12668e+04 -9.49081e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 -3.53649e+01 1.97111e-04 DD step 21368999 load imb.: force 18.0% Step Time Lambda 21369000 427380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13453e+03 1.23385e+04 3.77094e+01 4.87529e+01 -9.13522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45202e+04 -1.53293e+04 -1.25642e+05 3.11483e+04 -9.44939e+04 Temperature Pressure (bar) Constr. rmsd 2.97949e+02 -3.66951e+01 2.03687e-04 DD step 21369499 load imb.: force 18.9% Step Time Lambda 21369500 427390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26218e+03 1.21841e+04 2.24692e+01 6.20917e+01 -9.10730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54440e+04 -1.54616e+04 -1.26448e+05 3.17381e+04 -9.47097e+04 Temperature Pressure (bar) Constr. rmsd 3.03591e+02 -8.62463e+01 1.92648e-04 DD step 21369999 load imb.: force 22.5% Step Time Lambda 21370000 427400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90013e+03 1.21003e+04 1.85693e+01 5.53532e+01 -9.08854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47773e+04 -1.50705e+04 -1.25659e+05 3.14003e+04 -9.42585e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 -1.84282e+01 1.87885e-04 DD step 21370499 load imb.: force 21.4% Step Time Lambda 21370500 427410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11686e+03 1.20876e+04 3.49469e+01 6.69829e+01 -9.05248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49813e+04 -1.51946e+04 -1.25394e+05 3.17958e+04 -9.35986e+04 Temperature Pressure (bar) Constr. rmsd 3.04142e+02 1.28735e+01 1.97752e-04 DD step 21370999 load imb.: force 19.1% Step Time Lambda 21371000 427420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11445e+03 1.22262e+04 2.98691e+01 5.87569e+01 -9.14864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42952e+04 -1.51626e+04 -1.25515e+05 3.12587e+04 -9.42562e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 6.32862e+00 1.81561e-04 DD step 21371499 load imb.: force 17.8% Step Time Lambda 21371500 427430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98490e+03 1.23638e+04 3.08649e+01 6.08017e+01 -9.05969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56936e+04 -1.52817e+04 -1.26132e+05 3.12017e+04 -9.49301e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 9.40800e+01 2.02055e-04 DD step 21371999 load imb.: force 18.2% Step Time Lambda 21372000 427440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94333e+03 1.23887e+04 1.58431e+01 4.93627e+01 -9.11993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45768e+04 -1.51498e+04 -1.25529e+05 3.15370e+04 -9.39915e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 -5.54946e+01 1.96183e-04 DD step 21372499 load imb.: force 18.4% Step Time Lambda 21372500 427450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08132e+03 1.21916e+04 2.92196e+01 6.97883e+01 -9.08600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46408e+04 -1.52982e+04 -1.25427e+05 3.13428e+04 -9.40842e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 1.30375e+01 1.88859e-04 DD step 21372999 load imb.: force 19.1% Step Time Lambda 21373000 427460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89823e+03 1.23622e+04 3.40391e+01 5.83112e+01 -9.11685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51064e+04 -1.52366e+04 -1.26159e+05 3.11231e+04 -9.50356e+04 Temperature Pressure (bar) Constr. rmsd 2.97708e+02 -6.94579e+00 1.98667e-04 DD step 21373499 load imb.: force 19.3% Step Time Lambda 21373500 427470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74650e+03 1.23061e+04 3.03581e+01 6.58494e+01 -9.09673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46996e+04 -1.52269e+04 -1.25745e+05 3.12323e+04 -9.45128e+04 Temperature Pressure (bar) Constr. rmsd 2.98752e+02 1.59944e+01 1.88963e-04 DD step 21373999 load imb.: force 18.6% Step Time Lambda 21374000 427480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42659e+03 1.21834e+04 2.45141e+01 5.46797e+01 -9.11934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47749e+04 -1.53062e+04 -1.25585e+05 3.11759e+04 -9.44095e+04 Temperature Pressure (bar) Constr. rmsd 2.98212e+02 -5.34078e+00 1.98373e-04 DD step 21374499 load imb.: force 19.7% Step Time Lambda 21374500 427490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06662e+03 1.23462e+04 3.32376e+01 6.12885e+01 -9.06258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49832e+04 -1.52846e+04 -1.25386e+05 3.11218e+04 -9.42646e+04 Temperature Pressure (bar) Constr. rmsd 2.97695e+02 -1.22841e+01 1.98056e-04 DD step 21374999 load imb.: force 19.3% Step Time Lambda 21375000 427500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24577e+03 1.22554e+04 4.57547e+01 6.60480e+01 -9.10112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51048e+04 -1.54104e+04 -1.25914e+05 3.15575e+04 -9.43560e+04 Temperature Pressure (bar) Constr. rmsd 3.01863e+02 6.90571e+01 1.93212e-04 DD step 21375499 load imb.: force 16.7% Step Time Lambda 21375500 427510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95115e+03 1.23783e+04 3.93288e+01 6.14608e+01 -9.09811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53328e+04 -1.53656e+04 -1.26249e+05 3.16617e+04 -9.45876e+04 Temperature Pressure (bar) Constr. rmsd 3.02860e+02 4.04299e+01 1.94138e-04 DD step 21375999 load imb.: force 19.2% Step Time Lambda 21376000 427520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90088e+03 1.21988e+04 4.04132e+01 6.68251e+01 -9.12999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43888e+04 -1.52434e+04 -1.25725e+05 3.08920e+04 -9.48331e+04 Temperature Pressure (bar) Constr. rmsd 2.95497e+02 9.39873e+01 1.95681e-04 DD step 21376499 load imb.: force 18.9% Step Time Lambda 21376500 427530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04355e+03 1.21575e+04 2.82257e+01 5.86378e+01 -9.14022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45253e+04 -1.51847e+04 -1.25824e+05 3.13824e+04 -9.44419e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 -1.44807e+02 1.83588e-04 DD step 21376999 load imb.: force 17.8% Step Time Lambda 21377000 427540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26186e+03 1.23691e+04 4.95265e+01 5.79982e+01 -9.14880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42821e+04 -1.53755e+04 -1.25407e+05 3.14156e+04 -9.39915e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 -5.29706e+01 1.93495e-04 DD step 21377499 load imb.: force 22.5% Step Time Lambda 21377500 427550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96261e+03 1.24714e+04 3.49657e+01 4.09787e+01 -9.11723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48276e+04 -1.53005e+04 -1.25791e+05 3.14348e+04 -9.43557e+04 Temperature Pressure (bar) Constr. rmsd 3.00689e+02 2.40219e+01 2.01348e-04 DD step 21377999 load imb.: force 19.2% Step Time Lambda 21378000 427560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12721e+03 1.22586e+04 3.13166e+01 4.33444e+01 -9.13709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52860e+04 -1.53301e+04 -1.26527e+05 3.18314e+04 -9.46952e+04 Temperature Pressure (bar) Constr. rmsd 3.04483e+02 -1.72847e+01 1.85157e-04 DD step 21378499 load imb.: force 18.2% Step Time Lambda 21378500 427570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08655e+03 1.22653e+04 3.14341e+01 5.65132e+01 -9.09637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47674e+04 -1.52946e+04 -1.25586e+05 3.15496e+04 -9.40364e+04 Temperature Pressure (bar) Constr. rmsd 3.01787e+02 -5.87288e+01 2.04472e-04 DD step 21378999 load imb.: force 19.2% Step Time Lambda 21379000 427580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00937e+03 1.24555e+04 3.53480e+01 5.78434e+01 -9.14288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48702e+04 -1.53811e+04 -1.26122e+05 3.10244e+04 -9.50977e+04 Temperature Pressure (bar) Constr. rmsd 2.96763e+02 -1.01381e+01 1.90331e-04 DD step 21379499 load imb.: force 18.5% Step Time Lambda 21379500 427590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08352e+03 1.23260e+04 1.99768e+01 4.43886e+01 -9.07189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51246e+04 -1.53367e+04 -1.25706e+05 3.11596e+04 -9.45468e+04 Temperature Pressure (bar) Constr. rmsd 2.98057e+02 -2.34009e+01 1.90123e-04 DD step 21379999 load imb.: force 18.5% Step Time Lambda 21380000 427600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01815e+03 1.20297e+04 3.24656e+01 5.30281e+01 -9.14511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46154e+04 -1.53057e+04 -1.26239e+05 3.18248e+04 -9.44140e+04 Temperature Pressure (bar) Constr. rmsd 3.04420e+02 7.20901e+01 1.93190e-04 DD step 21380499 load imb.: force 22.4% Step Time Lambda 21380500 427610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04893e+03 1.23350e+04 3.01058e+01 5.46608e+01 -9.11735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49683e+04 -1.53806e+04 -1.26054e+05 3.10357e+04 -9.50180e+04 Temperature Pressure (bar) Constr. rmsd 2.96871e+02 3.34750e+01 1.95843e-04 DD step 21380999 load imb.: force 19.3% Step Time Lambda 21381000 427620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13774e+03 1.22375e+04 2.71815e+01 6.21585e+01 -9.10259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47187e+04 -1.53108e+04 -1.25591e+05 3.14309e+04 -9.41599e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 -2.11243e+01 1.91901e-04 DD step 21381499 load imb.: force 19.6% Step Time Lambda 21381500 427630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10408e+03 1.22510e+04 2.65236e+01 8.02543e+01 -9.17387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51260e+04 -1.53220e+04 -1.26725e+05 3.13457e+04 -9.53792e+04 Temperature Pressure (bar) Constr. rmsd 2.99837e+02 -1.67759e+01 1.91241e-04 DD step 21381999 load imb.: force 19.0% Step Time Lambda 21382000 427640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24727e+03 1.23532e+04 3.13270e+01 6.88395e+01 -9.12532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48016e+04 -1.53325e+04 -1.25687e+05 3.15186e+04 -9.41682e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 -2.97319e+01 1.94164e-04 DD step 21382499 load imb.: force 19.3% Step Time Lambda 21382500 427650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96086e+03 1.21287e+04 2.46694e+01 9.16698e+01 -9.13148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45783e+04 -1.49671e+04 -1.25654e+05 3.16883e+04 -9.39660e+04 Temperature Pressure (bar) Constr. rmsd 3.03115e+02 2.14081e+01 1.94889e-04 DD step 21382999 load imb.: force 19.7% Step Time Lambda 21383000 427660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00801e+03 1.20185e+04 2.46321e+01 4.17081e+01 -9.12003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46349e+04 -1.50617e+04 -1.25804e+05 3.13226e+04 -9.44814e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 1.17881e+02 1.91095e-04 DD step 21383499 load imb.: force 18.9% Step Time Lambda 21383500 427670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02688e+03 1.22482e+04 3.25906e+01 7.45971e+01 -9.08522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56473e+04 -1.52627e+04 -1.26380e+05 3.11440e+04 -9.52360e+04 Temperature Pressure (bar) Constr. rmsd 2.97907e+02 2.10832e+02 1.90446e-04 DD step 21383999 load imb.: force 19.7% Step Time Lambda 21384000 427680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92818e+03 1.21611e+04 3.81886e+01 7.69379e+01 -9.09073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52044e+04 -1.51775e+04 -1.26085e+05 3.11602e+04 -9.49245e+04 Temperature Pressure (bar) Constr. rmsd 2.98063e+02 4.37819e+01 2.04006e-04 DD step 21384499 load imb.: force 17.8% Step Time Lambda 21384500 427690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05034e+03 1.21743e+04 2.55277e+01 5.44649e+01 -9.06184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44560e+04 -1.51172e+04 -1.24887e+05 3.19771e+04 -9.29098e+04 Temperature Pressure (bar) Constr. rmsd 3.05877e+02 2.58277e+01 2.05141e-04 DD step 21384999 load imb.: force 23.6% Step Time Lambda 21385000 427700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01751e+03 1.24702e+04 2.64554e+01 8.47259e+01 -9.08096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51292e+04 -1.53183e+04 -1.25658e+05 3.20171e+04 -9.36411e+04 Temperature Pressure (bar) Constr. rmsd 3.06259e+02 1.00337e+02 2.05116e-04 DD step 21385499 load imb.: force 19.2% Step Time Lambda 21385500 427710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09822e+03 1.24350e+04 3.21391e+01 5.60362e+01 -9.14580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50665e+04 -1.53439e+04 -1.26247e+05 3.09607e+04 -9.52863e+04 Temperature Pressure (bar) Constr. rmsd 2.96154e+02 6.73610e+01 1.93283e-04 DD step 21385999 load imb.: force 21.1% Step Time Lambda 21386000 427720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14795e+03 1.21780e+04 3.18468e+01 5.23416e+01 -9.09885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46988e+04 -1.54938e+04 -1.25771e+05 3.14054e+04 -9.43656e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 1.57568e+01 1.91920e-04 DD step 21386499 load imb.: force 21.0% Step Time Lambda 21386500 427730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17920e+03 1.22383e+04 3.89579e+01 3.80927e+01 -9.05669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45176e+04 -1.51932e+04 -1.24783e+05 3.18041e+04 -9.29791e+04 Temperature Pressure (bar) Constr. rmsd 3.04221e+02 -3.01736e+01 2.06410e-04 DD step 21386999 load imb.: force 22.4% Step Time Lambda 21387000 427740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04484e+03 1.23064e+04 4.50926e+01 3.27067e+01 -9.13556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52278e+04 -1.52726e+04 -1.26427e+05 3.14925e+04 -9.49345e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 4.40226e+01 1.90737e-04 DD step 21387499 load imb.: force 18.3% Step Time Lambda 21387500 427750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21002e+03 1.22405e+04 3.04084e+01 4.64593e+01 -9.10032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45302e+04 -1.52918e+04 -1.25298e+05 3.17350e+04 -9.35628e+04 Temperature Pressure (bar) Constr. rmsd 3.03560e+02 -5.06078e+01 2.00689e-04 DD step 21387999 load imb.: force 15.8% Step Time Lambda 21388000 427760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33376e+03 1.24354e+04 2.80996e+01 3.74289e+01 -9.11430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60064e+04 -1.54569e+04 -1.26772e+05 3.10989e+04 -9.56728e+04 Temperature Pressure (bar) Constr. rmsd 2.97476e+02 1.38431e+02 1.86642e-04 DD step 21388499 load imb.: force 17.9% Step Time Lambda 21388500 427770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13376e+03 1.23386e+04 3.19454e+01 4.98964e+01 -9.13111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48554e+04 -1.54394e+04 -1.26052e+05 3.18014e+04 -9.42503e+04 Temperature Pressure (bar) Constr. rmsd 3.04196e+02 -6.40476e+01 1.91146e-04 DD step 21388999 load imb.: force 18.5% Step Time Lambda 21389000 427780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14351e+03 1.22137e+04 3.84060e+01 6.34084e+01 -9.09188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51555e+04 -1.51247e+04 -1.25740e+05 3.13452e+04 -9.43948e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 6.45698e+01 2.07306e-04 DD step 21389499 load imb.: force 17.7% Step Time Lambda 21389500 427790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97214e+03 1.23195e+04 2.00580e+01 5.56093e+01 -9.13107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50238e+04 -1.53094e+04 -1.26277e+05 3.12494e+04 -9.50272e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 7.28365e+01 1.93817e-04 DD step 21389999 load imb.: force 19.6% Step Time Lambda 21390000 427800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06170e+03 1.22687e+04 3.40404e+01 4.77568e+01 -9.10253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48127e+04 -1.54005e+04 -1.25826e+05 3.12113e+04 -9.46151e+04 Temperature Pressure (bar) Constr. rmsd 2.98551e+02 2.47930e+01 1.96645e-04 DD step 21390499 load imb.: force 18.5% Step Time Lambda 21390500 427810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05630e+03 1.22300e+04 2.17911e+01 5.93105e+01 -9.10161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51076e+04 -1.52902e+04 -1.26047e+05 3.14060e+04 -9.46405e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 -4.02555e+01 2.02528e-04 DD step 21390999 load imb.: force 19.6% Step Time Lambda 21391000 427820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32469e+03 1.24190e+04 2.86235e+01 4.48747e+01 -9.09582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54072e+04 -1.54608e+04 -1.26009e+05 3.12375e+04 -9.47716e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -7.45028e+01 1.88290e-04 DD step 21391499 load imb.: force 18.0% Step Time Lambda 21391500 427830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04092e+03 1.25551e+04 2.65484e+01 5.56312e+01 -9.10339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50139e+04 -1.53348e+04 -1.25704e+05 3.14655e+04 -9.42388e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 -3.65472e+01 2.01159e-04 DD step 21391999 load imb.: force 16.1% Step Time Lambda 21392000 427840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98532e+03 1.21944e+04 2.97316e+01 5.04913e+01 -9.11613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49457e+04 -1.51862e+04 -1.26033e+05 3.10766e+04 -9.49567e+04 Temperature Pressure (bar) Constr. rmsd 2.97262e+02 -2.22267e+01 1.83719e-04 DD step 21392499 load imb.: force 17.5% Step Time Lambda 21392500 427850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02972e+03 1.23605e+04 2.06328e+01 6.50185e+01 -9.06541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48798e+04 -1.53420e+04 -1.25400e+05 3.11496e+04 -9.42504e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 -5.06063e+01 1.86858e-04 DD step 21392999 load imb.: force 20.0% Step Time Lambda 21393000 427860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98588e+03 1.24891e+04 2.34658e+01 6.87283e+01 -9.16058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56688e+04 -1.53546e+04 -1.27062e+05 3.14705e+04 -9.55914e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 -7.83975e+01 2.01077e-04 DD step 21393499 load imb.: force 17.0% Step Time Lambda 21393500 427870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08592e+03 1.21775e+04 2.40885e+01 7.09646e+01 -9.13245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53153e+04 -1.52340e+04 -1.26515e+05 3.11304e+04 -9.53850e+04 Temperature Pressure (bar) Constr. rmsd 2.97777e+02 3.84928e+01 2.06788e-04 DD step 21393999 load imb.: force 16.9% Step Time Lambda 21394000 427880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04351e+03 1.21398e+04 4.26003e+01 7.43397e+01 -9.11442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47657e+04 -1.52909e+04 -1.25901e+05 3.10178e+04 -9.48828e+04 Temperature Pressure (bar) Constr. rmsd 2.96701e+02 5.21400e+01 1.86339e-04 DD step 21394499 load imb.: force 21.7% Step Time Lambda 21394500 427890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20287e+03 1.21904e+04 3.13829e+01 5.66493e+01 -9.11194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51039e+04 -1.52659e+04 -1.26008e+05 3.12198e+04 -9.47882e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 2.33084e+00 1.90281e-04 DD step 21394999 load imb.: force 17.3% Step Time Lambda 21395000 427900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21648e+03 1.23305e+04 5.36355e+01 6.06288e+01 -9.07384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46485e+04 -1.53149e+04 -1.25041e+05 3.11739e+04 -9.38668e+04 Temperature Pressure (bar) Constr. rmsd 2.98193e+02 -1.12467e+01 1.88643e-04 DD step 21395499 load imb.: force 20.4% Step Time Lambda 21395500 427910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00078e+03 1.23057e+04 2.71728e+01 5.19107e+01 -9.13117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46667e+04 -1.51648e+04 -1.25758e+05 3.16123e+04 -9.41454e+04 Temperature Pressure (bar) Constr. rmsd 3.02387e+02 -4.35807e+00 1.99844e-04 DD step 21395999 load imb.: force 18.4% Step Time Lambda 21396000 427920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10682e+03 1.22198e+04 2.67610e+01 4.52045e+01 -9.12350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44077e+04 -1.53060e+04 -1.25550e+05 3.14403e+04 -9.41099e+04 Temperature Pressure (bar) Constr. rmsd 3.00742e+02 -8.89217e+01 1.89132e-04 DD step 21396499 load imb.: force 19.7% Step Time Lambda 21396500 427930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10186e+03 1.23954e+04 3.72971e+01 7.00119e+01 -9.10420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52550e+04 -1.54765e+04 -1.26169e+05 3.19232e+04 -9.42457e+04 Temperature Pressure (bar) Constr. rmsd 3.05361e+02 -2.47659e+01 1.92088e-04 DD step 21396999 load imb.: force 19.7% Step Time Lambda 21397000 427940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20507e+03 1.22985e+04 1.62061e+01 5.20106e+01 -9.14775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51218e+04 -1.52963e+04 -1.26324e+05 3.16759e+04 -9.46479e+04 Temperature Pressure (bar) Constr. rmsd 3.02996e+02 -3.25901e+01 1.97919e-04 DD step 21397499 load imb.: force 19.7% Step Time Lambda 21397500 427950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15301e+03 1.23852e+04 2.30612e+01 4.78712e+01 -9.12040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50329e+04 -1.54468e+04 -1.26074e+05 3.12561e+04 -9.48184e+04 Temperature Pressure (bar) Constr. rmsd 2.98980e+02 -3.00493e+01 1.93348e-04 DD step 21397999 load imb.: force 18.8% Step Time Lambda 21398000 427960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19524e+03 1.22613e+04 4.58881e+01 7.29948e+01 -9.09003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44634e+04 -1.52259e+04 -1.25014e+05 3.12262e+04 -9.37880e+04 Temperature Pressure (bar) Constr. rmsd 2.98693e+02 -8.88471e-01 2.03260e-04 DD step 21398499 load imb.: force 23.5% Step Time Lambda 21398500 427970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22467e+03 1.21509e+04 2.76544e+01 5.32827e+01 -9.13314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49516e+04 -1.53670e+04 -1.26193e+05 3.12840e+04 -9.49095e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 1.72740e+01 1.92602e-04 DD step 21398999 load imb.: force 19.9% Step Time Lambda 21399000 427980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00955e+03 1.22477e+04 2.42435e+01 5.58092e+01 -9.07661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50560e+04 -1.50838e+04 -1.25569e+05 3.16734e+04 -9.38952e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 -5.01057e+01 1.94126e-04 DD step 21399499 load imb.: force 19.5% Step Time Lambda 21399500 427990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21723e+03 1.22798e+04 3.34445e+01 4.32838e+01 -9.13018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45028e+04 -1.52985e+04 -1.25529e+05 3.08424e+04 -9.46870e+04 Temperature Pressure (bar) Constr. rmsd 2.95022e+02 -7.59312e+01 1.93488e-04 DD step 21399999 load imb.: force 17.8% Step Time Lambda 21400000 428000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07789e+03 1.21876e+04 4.23015e+01 6.30955e+01 -9.09289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51094e+04 -1.53186e+04 -1.25986e+05 3.19870e+04 -9.39990e+04 Temperature Pressure (bar) Constr. rmsd 3.05972e+02 9.00953e+00 2.01454e-04 DD step 21400499 load imb.: force 16.8% Step Time Lambda 21400500 428010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99739e+03 1.22314e+04 3.06319e+01 5.40718e+01 -9.13184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50463e+04 -1.52625e+04 -1.26314e+05 3.10299e+04 -9.52838e+04 Temperature Pressure (bar) Constr. rmsd 2.96816e+02 -2.70153e+01 1.95772e-04 DD step 21400999 load imb.: force 17.8% Step Time Lambda 21401000 428020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29991e+03 1.25489e+04 4.06397e+01 6.73743e+01 -9.13558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57540e+04 -1.54580e+04 -1.26611e+05 3.08647e+04 -9.57463e+04 Temperature Pressure (bar) Constr. rmsd 2.95236e+02 1.29271e+01 1.93411e-04 DD step 21401499 load imb.: force 16.9% Step Time Lambda 21401500 428030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25285e+03 1.22566e+04 2.22423e+01 5.42034e+01 -9.11577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50885e+04 -1.54207e+04 -1.26081e+05 3.17296e+04 -9.43514e+04 Temperature Pressure (bar) Constr. rmsd 3.03509e+02 -4.59055e+01 2.09007e-04 DD step 21401999 load imb.: force 21.3% Step Time Lambda 21402000 428040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04689e+03 1.23570e+04 2.82221e+01 5.32685e+01 -9.13522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46423e+04 -1.51723e+04 -1.25681e+05 3.16648e+04 -9.40165e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 -1.17476e+02 1.88387e-04 DD step 21402499 load imb.: force 18.9% Step Time Lambda 21402500 428050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04152e+03 1.23631e+04 4.01271e+01 6.52628e+01 -9.10631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51544e+04 -1.51569e+04 -1.25864e+05 3.14483e+04 -9.44161e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 2.86335e+01 1.97475e-04 DD step 21402999 load imb.: force 22.5% Step Time Lambda 21403000 428060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16732e+03 1.21241e+04 2.52943e+01 6.03901e+01 -9.07907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55964e+04 -1.52678e+04 -1.26278e+05 3.12964e+04 -9.49814e+04 Temperature Pressure (bar) Constr. rmsd 2.99365e+02 9.77873e+01 1.95800e-04 DD step 21403499 load imb.: force 17.0% Step Time Lambda 21403500 428070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06805e+03 1.22551e+04 3.76183e+01 5.09928e+01 -9.12644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49236e+04 -1.52278e+04 -1.26004e+05 3.11836e+04 -9.48205e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 -2.93375e+01 1.93709e-04 DD step 21403999 load imb.: force 17.8% Step Time Lambda 21404000 428080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87206e+03 1.20965e+04 2.46314e+01 5.03924e+01 -9.09487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43913e+04 -1.51610e+04 -1.25457e+05 3.14208e+04 -9.40366e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 -5.11690e+00 1.93869e-04 DD step 21404499 load imb.: force 20.5% Step Time Lambda 21404500 428090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09580e+03 1.25686e+04 2.12012e+01 6.12212e+01 -9.12081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48191e+04 -1.53119e+04 -1.25592e+05 3.14392e+04 -9.41531e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 -7.56771e+01 2.00791e-04 DD step 21404999 load imb.: force 17.6% Step Time Lambda 21405000 428100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14049e+03 1.22933e+04 3.12225e+01 3.97172e+01 -9.09644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46429e+04 -1.51695e+04 -1.25272e+05 3.11869e+04 -9.40851e+04 Temperature Pressure (bar) Constr. rmsd 2.98318e+02 -7.11769e+01 1.91034e-04 DD step 21405499 load imb.: force 19.3% Step Time Lambda 21405500 428110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24133e+03 1.23692e+04 2.26440e+01 6.39214e+01 -9.11492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48527e+04 -1.53707e+04 -1.25675e+05 3.14988e+04 -9.41766e+04 Temperature Pressure (bar) Constr. rmsd 3.01301e+02 -4.70521e+01 2.06607e-04 DD step 21405999 load imb.: force 17.0% Step Time Lambda 21406000 428120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95878e+03 1.22557e+04 3.50361e+01 6.02610e+01 -9.10736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50804e+04 -1.51860e+04 -1.26030e+05 3.10961e+04 -9.49341e+04 Temperature Pressure (bar) Constr. rmsd 2.97450e+02 -7.90421e+00 1.96410e-04 DD step 21406499 load imb.: force 18.1% Step Time Lambda 21406500 428130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14894e+03 1.21814e+04 2.31236e+01 7.05270e+01 -9.12293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42989e+04 -1.52301e+04 -1.25334e+05 3.13118e+04 -9.40225e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 -6.22982e+01 1.97681e-04 DD step 21406999 load imb.: force 18.3% Step Time Lambda 21407000 428140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11113e+03 1.23816e+04 2.98729e+01 7.85330e+01 -9.13533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52328e+04 -1.53624e+04 -1.26347e+05 3.12301e+04 -9.51172e+04 Temperature Pressure (bar) Constr. rmsd 2.98731e+02 -2.01171e+01 2.00999e-04 DD step 21407499 load imb.: force 17.9% Step Time Lambda 21407500 428150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04613e+03 1.21847e+04 3.45856e+01 5.71016e+01 -9.09232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48665e+04 -1.53376e+04 -1.25805e+05 3.14641e+04 -9.43406e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 8.39170e+01 2.01455e-04 DD step 21407999 load imb.: force 18.1% Step Time Lambda 21408000 428160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17849e+03 1.23567e+04 1.89852e+01 7.29507e+01 -9.15453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46130e+04 -1.53684e+04 -1.25900e+05 3.17216e+04 -9.41779e+04 Temperature Pressure (bar) Constr. rmsd 3.03433e+02 4.33344e+01 2.03335e-04 DD step 21408499 load imb.: force 20.2% Step Time Lambda 21408500 428170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96208e+03 1.21438e+04 2.89118e+01 5.19567e+01 -9.11310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51539e+04 -1.52943e+04 -1.26392e+05 3.13699e+04 -9.50225e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 1.45950e+02 1.98537e-04 DD step 21408999 load imb.: force 16.8% Step Time Lambda 21409000 428180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12264e+03 1.21635e+04 2.78151e+01 7.20031e+01 -9.15287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44501e+04 -1.53016e+04 -1.25894e+05 3.14243e+04 -9.44701e+04 Temperature Pressure (bar) Constr. rmsd 3.00589e+02 -1.13663e+01 2.06096e-04 DD step 21409499 load imb.: force 19.2% Step Time Lambda 21409500 428190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94012e+03 1.23042e+04 3.35335e+01 6.15734e+01 -9.10597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48027e+04 -1.52595e+04 -1.25782e+05 3.12293e+04 -9.45532e+04 Temperature Pressure (bar) Constr. rmsd 2.98723e+02 -8.64000e+01 1.92367e-04 DD step 21409999 load imb.: force 20.9% Step Time Lambda 21410000 428200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80863e+03 1.22843e+04 1.84909e+01 5.02803e+01 -9.08769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44040e+04 -1.50766e+04 -1.25196e+05 3.11813e+04 -9.40146e+04 Temperature Pressure (bar) Constr. rmsd 2.98264e+02 3.91132e+01 1.95394e-04 DD step 21410499 load imb.: force 21.0% Step Time Lambda 21410500 428210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24805e+03 1.24036e+04 2.73474e+01 4.45057e+01 -9.12903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52793e+04 -1.52755e+04 -1.26122e+05 3.12185e+04 -9.49032e+04 Temperature Pressure (bar) Constr. rmsd 2.98620e+02 6.66585e+01 1.95655e-04 DD step 21410999 load imb.: force 18.2% Step Time Lambda 21411000 428220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93193e+03 1.24590e+04 3.03400e+01 6.78278e+01 -9.04835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50642e+04 -1.53254e+04 -1.25384e+05 3.16257e+04 -9.37582e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 -5.04125e+01 1.90338e-04 DD step 21411499 load imb.: force 20.5% Step Time Lambda 21411500 428230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98127e+03 1.21681e+04 2.30916e+01 8.00845e+01 -9.07797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49850e+04 -1.52279e+04 -1.25740e+05 3.11732e+04 -9.45668e+04 Temperature Pressure (bar) Constr. rmsd 2.98187e+02 -3.92654e+01 1.91297e-04 DD step 21411999 load imb.: force 20.1% Step Time Lambda 21412000 428240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11890e+03 1.23606e+04 2.06366e+01 6.98559e+01 -9.12284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50105e+04 -1.52955e+04 -1.25964e+05 3.16367e+04 -9.43276e+04 Temperature Pressure (bar) Constr. rmsd 3.02621e+02 -1.61759e+01 1.98765e-04 DD step 21412499 load imb.: force 18.6% Step Time Lambda 21412500 428250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11883e+03 1.22762e+04 2.81425e+01 6.39117e+01 -9.15153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42526e+04 -1.52520e+04 -1.25533e+05 3.15908e+04 -9.39420e+04 Temperature Pressure (bar) Constr. rmsd 3.02182e+02 -5.42663e+01 1.92660e-04 DD step 21412999 load imb.: force 18.1% Step Time Lambda 21413000 428260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27717e+03 1.18843e+04 2.78742e+01 6.43616e+01 -9.06092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47071e+04 -1.52593e+04 -1.25322e+05 3.15331e+04 -9.37889e+04 Temperature Pressure (bar) Constr. rmsd 3.01629e+02 5.58304e+00 2.06978e-04 DD step 21413499 load imb.: force 17.7% Step Time Lambda 21413500 428270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27152e+03 1.23674e+04 2.75526e+01 6.42771e+01 -9.13963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42601e+04 -1.52565e+04 -1.25182e+05 3.13067e+04 -9.38754e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 -5.01660e+00 1.95631e-04 DD step 21413999 load imb.: force 16.9% Step Time Lambda 21414000 428280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25588e+03 1.21338e+04 2.97790e+01 6.33936e+01 -9.08792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41002e+04 -1.51598e+04 -1.24656e+05 3.13923e+04 -9.32640e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 -8.57837e+01 1.91172e-04 DD step 21414499 load imb.: force 17.8% Step Time Lambda 21414500 428290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19813e+03 1.23144e+04 2.72544e+01 4.83582e+01 -9.09434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46067e+04 -1.54018e+04 -1.25364e+05 3.16618e+04 -9.37019e+04 Temperature Pressure (bar) Constr. rmsd 3.02860e+02 -2.10590e+01 1.93014e-04 DD step 21414999 load imb.: force 21.8% Step Time Lambda 21415000 428300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97272e+03 1.21297e+04 1.98555e+01 4.82027e+01 -9.08341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43025e+04 -1.52134e+04 -1.25180e+05 3.09752e+04 -9.42043e+04 Temperature Pressure (bar) Constr. rmsd 2.96293e+02 7.61337e+01 2.02236e-04 DD step 21415499 load imb.: force 19.5% Step Time Lambda 21415500 428310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05399e+03 1.23215e+04 4.97172e+01 5.95521e+01 -9.13806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41775e+04 -1.52963e+04 -1.25370e+05 3.14126e+04 -9.39571e+04 Temperature Pressure (bar) Constr. rmsd 3.00477e+02 -1.96426e+01 2.00140e-04 DD step 21415999 load imb.: force 21.2% Step Time Lambda 21416000 428320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03714e+03 1.24056e+04 2.03614e+01 7.32722e+01 -9.10739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45550e+04 -1.52142e+04 -1.25307e+05 3.13679e+04 -9.39389e+04 Temperature Pressure (bar) Constr. rmsd 3.00049e+02 -8.01516e+01 1.90711e-04 DD step 21416499 load imb.: force 18.4% Step Time Lambda 21416500 428330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05237e+03 1.21986e+04 2.51786e+01 6.61781e+01 -9.12203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45779e+04 -1.52076e+04 -1.25663e+05 3.15283e+04 -9.41351e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 1.55967e+02 1.90945e-04 DD step 21416999 load imb.: force 18.4% Step Time Lambda 21417000 428340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11324e+03 1.24279e+04 3.15271e+01 6.65184e+01 -9.09558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50693e+04 -1.53612e+04 -1.25747e+05 3.15832e+04 -9.41639e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 1.77238e+01 1.90919e-04 DD step 21417499 load imb.: force 19.4% Step Time Lambda 21417500 428350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15574e+03 1.25290e+04 3.31562e+01 9.50843e+01 -9.08722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55329e+04 -1.54310e+04 -1.26023e+05 3.17663e+04 -9.42569e+04 Temperature Pressure (bar) Constr. rmsd 3.03860e+02 3.45535e+01 2.02809e-04 DD step 21417999 load imb.: force 18.1% Step Time Lambda 21418000 428360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25019e+03 1.23826e+04 2.48712e+01 5.46511e+01 -9.16135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48375e+04 -1.51758e+04 -1.25914e+05 3.16563e+04 -9.42582e+04 Temperature Pressure (bar) Constr. rmsd 3.02808e+02 2.22075e-01 1.97569e-04 DD step 21418499 load imb.: force 19.5% Step Time Lambda 21418500 428370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30670e+03 1.22766e+04 3.63772e+01 6.00126e+01 -9.11787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44178e+04 -1.53076e+04 -1.25224e+05 3.12705e+04 -9.39540e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 -8.63319e+01 1.94537e-04 DD step 21418999 load imb.: force 17.1% Step Time Lambda 21419000 428380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11862e+03 1.26530e+04 4.10305e+01 5.14387e+01 -9.10546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50971e+04 -1.53985e+04 -1.25686e+05 3.13896e+04 -9.42966e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 1.06538e+02 2.01302e-04 DD step 21419499 load imb.: force 19.9% Step Time Lambda 21419500 428390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00272e+03 1.24632e+04 3.43087e+01 5.48160e+01 -9.07941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57665e+04 -1.53888e+04 -1.26394e+05 3.15006e+04 -9.48937e+04 Temperature Pressure (bar) Constr. rmsd 3.01318e+02 -2.89127e+01 1.91544e-04 DD step 21419999 load imb.: force 18.3% Step Time Lambda 21420000 428400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13574e+03 1.21685e+04 3.54753e+01 7.50414e+01 -9.07863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48378e+04 -1.52522e+04 -1.25462e+05 3.13614e+04 -9.41002e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 -3.44949e-01 1.97530e-04 DD step 21420499 load imb.: force 19.5% Step Time Lambda 21420500 428410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98251e+03 1.23841e+04 4.96013e+01 6.90121e+01 -9.12772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51008e+04 -1.53765e+04 -1.26269e+05 3.17076e+04 -9.45617e+04 Temperature Pressure (bar) Constr. rmsd 3.03299e+02 9.18354e+00 1.97227e-04 DD step 21420999 load imb.: force 19.0% Step Time Lambda 21421000 428420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17540e+03 1.21518e+04 2.40777e+01 5.11573e+01 -9.12786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48841e+04 -1.53037e+04 -1.26064e+05 3.20297e+04 -9.40341e+04 Temperature Pressure (bar) Constr. rmsd 3.06380e+02 -3.41091e+01 2.02091e-04 DD step 21421499 load imb.: force 19.5% Step Time Lambda 21421500 428430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91575e+03 1.24217e+04 2.26288e+01 5.37597e+01 -9.07952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50095e+04 -1.53326e+04 -1.25723e+05 3.15641e+04 -9.41593e+04 Temperature Pressure (bar) Constr. rmsd 3.01926e+02 -1.31574e+01 2.06628e-04 DD step 21421999 load imb.: force 19.7% Step Time Lambda 21422000 428440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98107e+03 1.20342e+04 3.78555e+01 6.53881e+01 -9.13391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37298e+04 -1.50393e+04 -1.24990e+05 3.11358e+04 -9.38539e+04 Temperature Pressure (bar) Constr. rmsd 2.97830e+02 -1.08997e+02 1.93662e-04 DD step 21422499 load imb.: force 19.0% Step Time Lambda 21422500 428450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11696e+03 1.22904e+04 2.81942e+01 5.51404e+01 -9.11900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50348e+04 -1.52545e+04 -1.25989e+05 3.16284e+04 -9.43603e+04 Temperature Pressure (bar) Constr. rmsd 3.02541e+02 5.25985e+01 2.01064e-04 DD step 21422999 load imb.: force 17.1% Step Time Lambda 21423000 428460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08322e+03 1.19031e+04 4.99286e+01 6.71834e+01 -9.13669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37184e+04 -1.50276e+04 -1.25010e+05 3.14019e+04 -9.36076e+04 Temperature Pressure (bar) Constr. rmsd 3.00375e+02 -4.09745e+01 1.88158e-04 DD step 21423499 load imb.: force 18.8% Step Time Lambda 21423500 428470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02220e+03 1.24596e+04 3.22832e+01 5.59009e+01 -9.09800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52406e+04 -1.55188e+04 -1.26169e+05 3.10904e+04 -9.50791e+04 Temperature Pressure (bar) Constr. rmsd 2.97395e+02 7.59151e+00 2.05520e-04 DD step 21423999 load imb.: force 21.0% Step Time Lambda 21424000 428480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18325e+03 1.21671e+04 2.92868e+01 7.28754e+01 -9.10550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46543e+04 -1.52155e+04 -1.25472e+05 3.10443e+04 -9.44280e+04 Temperature Pressure (bar) Constr. rmsd 2.96953e+02 -1.01173e+02 1.91085e-04 DD step 21424499 load imb.: force 17.1% Step Time Lambda 21424500 428490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18730e+03 1.22604e+04 2.43574e+01 7.67555e+01 -9.15514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46648e+04 -1.52800e+04 -1.25947e+05 3.14071e+04 -9.45404e+04 Temperature Pressure (bar) Constr. rmsd 3.00424e+02 1.66801e+01 1.97600e-04 DD step 21424999 load imb.: force 21.2% Step Time Lambda 21425000 428500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00366e+03 1.19712e+04 4.10260e+01 6.60349e+01 -9.11587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40280e+04 -1.50173e+04 -1.25122e+05 3.14776e+04 -9.36444e+04 Temperature Pressure (bar) Constr. rmsd 3.01099e+02 -2.22844e+01 1.92807e-04 DD step 21425499 load imb.: force 17.5% Step Time Lambda 21425500 428510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09586e+03 1.21901e+04 2.23938e+01 5.82962e+01 -9.16252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45613e+04 -1.52205e+04 -1.26040e+05 3.17987e+04 -9.42417e+04 Temperature Pressure (bar) Constr. rmsd 3.04170e+02 -2.32250e+01 1.98744e-04 DD step 21425999 load imb.: force 17.2% Step Time Lambda 21426000 428520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94780e+03 1.22573e+04 2.17932e+01 6.97021e+01 -9.05563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45310e+04 -1.51703e+04 -1.24961e+05 3.12937e+04 -9.36673e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 -1.54283e+01 1.93959e-04 DD step 21426499 load imb.: force 17.2% Step Time Lambda 21426500 428530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05000e+03 1.22662e+04 1.71447e+01 4.38656e+01 -9.08800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49540e+04 -1.52730e+04 -1.25730e+05 3.15222e+04 -9.42075e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 -6.89000e+01 1.96832e-04 DD step 21426999 load imb.: force 18.3% Step Time Lambda 21427000 428540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17433e+03 1.22626e+04 2.34275e+01 6.15079e+01 -9.09828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48855e+04 -1.53001e+04 -1.25647e+05 3.14441e+04 -9.42025e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 7.10767e+01 1.93592e-04 DD step 21427499 load imb.: force 19.3% Step Time Lambda 21427500 428550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25669e+03 1.22854e+04 3.53829e+01 5.94770e+01 -9.12788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45721e+04 -1.52463e+04 -1.25460e+05 3.15177e+04 -9.39426e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 5.14417e+01 1.89100e-04 DD step 21427999 load imb.: force 18.7% Step Time Lambda 21428000 428560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04799e+03 1.21671e+04 2.57853e+01 4.41073e+01 -9.08800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50610e+04 -1.52873e+04 -1.25943e+05 3.21635e+04 -9.37798e+04 Temperature Pressure (bar) Constr. rmsd 3.07659e+02 2.59506e+01 1.99384e-04 DD step 21428499 load imb.: force 20.0% Step Time Lambda 21428500 428570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27494e+03 1.22519e+04 2.25346e+01 7.00535e+01 -9.16476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55711e+04 -1.54185e+04 -1.27018e+05 3.09370e+04 -9.60808e+04 Temperature Pressure (bar) Constr. rmsd 2.95927e+02 6.60206e+01 2.05784e-04 DD step 21428999 load imb.: force 18.0% Step Time Lambda 21429000 428580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84254e+03 1.21800e+04 3.29483e+01 7.31761e+01 -9.11430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47989e+04 -1.51517e+04 -1.25965e+05 3.15282e+04 -9.44368e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 3.06932e+01 1.91503e-04 DD step 21429499 load imb.: force 20.4% Step Time Lambda 21429500 428590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05626e+03 1.22357e+04 3.35260e+01 6.75037e+01 -9.12985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48286e+04 -1.52619e+04 -1.25996e+05 3.15293e+04 -9.44668e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 2.15562e+01 2.03464e-04 DD step 21429999 load imb.: force 21.4% Step Time Lambda 21430000 428600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06061e+03 1.25897e+04 3.37817e+01 6.74779e+01 -9.11770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52934e+04 -1.53748e+04 -1.26094e+05 3.12655e+04 -9.48282e+04 Temperature Pressure (bar) Constr. rmsd 2.99069e+02 8.94276e+00 1.98812e-04 DD step 21430499 load imb.: force 18.1% Step Time Lambda 21430500 428610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95730e+03 1.23316e+04 4.46744e+01 5.94598e+01 -9.12684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46353e+04 -1.52572e+04 -1.25768e+05 3.12323e+04 -9.45356e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 -2.83860e+01 1.96563e-04 DD step 21430999 load imb.: force 20.5% Step Time Lambda 21431000 428620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04361e+03 1.19382e+04 2.76333e+01 6.33930e+01 -9.13114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44782e+04 -1.52052e+04 -1.25922e+05 3.16877e+04 -9.42342e+04 Temperature Pressure (bar) Constr. rmsd 3.03109e+02 -6.46668e+01 1.87181e-04 DD step 21431499 load imb.: force 17.1% Step Time Lambda 21431500 428630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15377e+03 1.20886e+04 2.56022e+01 5.45151e+01 -9.12896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45184e+04 -1.52567e+04 -1.25742e+05 3.13670e+04 -9.43752e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 3.52397e+01 2.03763e-04 DD step 21431999 load imb.: force 16.8% Step Time Lambda 21432000 428640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02810e+03 1.20370e+04 2.50567e+01 6.05733e+01 -9.13780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38807e+04 -1.52016e+04 -1.25310e+05 3.15405e+04 -9.37690e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 -4.54663e+01 1.85295e-04 DD step 21432499 load imb.: force 19.8% Step Time Lambda 21432500 428650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17341e+03 1.21181e+04 3.15258e+01 7.11802e+01 -9.07483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45683e+04 -1.53020e+04 -1.25224e+05 3.14778e+04 -9.37466e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 -1.11717e+02 1.88884e-04 DD step 21432999 load imb.: force 21.9% Step Time Lambda 21433000 428660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00575e+03 1.24304e+04 3.04709e+01 6.24457e+01 -9.13409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49964e+04 -1.52863e+04 -1.26095e+05 3.10166e+04 -9.50780e+04 Temperature Pressure (bar) Constr. rmsd 2.96688e+02 -4.32829e+01 1.95124e-04 DD step 21433499 load imb.: force 17.6% Step Time Lambda 21433500 428670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06071e+03 1.22534e+04 3.42449e+01 4.76555e+01 -9.11735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49501e+04 -1.53259e+04 -1.26053e+05 3.16539e+04 -9.43995e+04 Temperature Pressure (bar) Constr. rmsd 3.02785e+02 -1.39427e+00 1.94719e-04 DD step 21433999 load imb.: force 18.9% Step Time Lambda 21434000 428680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05744e+03 1.21956e+04 1.38877e+01 6.56835e+01 -9.16287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43742e+04 -1.51897e+04 -1.25860e+05 3.15764e+04 -9.42836e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 7.78676e+00 1.97778e-04 DD step 21434499 load imb.: force 20.3% Step Time Lambda 21434500 428690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10436e+03 1.23456e+04 2.26051e+01 7.09383e+01 -9.12683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45681e+04 -1.53633e+04 -1.25656e+05 3.10208e+04 -9.46353e+04 Temperature Pressure (bar) Constr. rmsd 2.96729e+02 -1.03276e+02 1.85040e-04 DD step 21434999 load imb.: force 17.3% Step Time Lambda 21435000 428700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10620e+03 1.21298e+04 3.62935e+01 4.29896e+01 -9.08525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48066e+04 -1.51381e+04 -1.25482e+05 3.14355e+04 -9.40464e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 7.35313e+01 2.02175e-04 DD step 21435499 load imb.: force 20.1% Step Time Lambda 21435500 428710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11293e+03 1.21977e+04 4.51914e+01 4.74066e+01 -9.12028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44641e+04 -1.51460e+04 -1.25410e+05 3.14768e+04 -9.39329e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 -2.74908e+01 2.00478e-04 DD step 21435999 load imb.: force 17.5% Step Time Lambda 21436000 428720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02458e+03 1.20878e+04 4.44784e+01 6.54256e+01 -9.11018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45546e+04 -1.51393e+04 -1.25573e+05 3.14542e+04 -9.41192e+04 Temperature Pressure (bar) Constr. rmsd 3.00875e+02 -3.94743e+01 1.94705e-04 DD step 21436499 load imb.: force 18.3% Step Time Lambda 21436500 428730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01448e+03 1.20517e+04 3.27051e+01 5.25922e+01 -9.09615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42617e+04 -1.51215e+04 -1.25193e+05 3.17943e+04 -9.33990e+04 Temperature Pressure (bar) Constr. rmsd 3.04128e+02 1.28283e+02 2.00278e-04 DD step 21436999 load imb.: force 18.7% Step Time Lambda 21437000 428740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03393e+03 1.20787e+04 3.39741e+01 7.22529e+01 -9.10963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47943e+04 -1.51884e+04 -1.25860e+05 3.15463e+04 -9.43138e+04 Temperature Pressure (bar) Constr. rmsd 3.01756e+02 6.83522e+01 1.95901e-04 DD step 21437499 load imb.: force 18.9% Step Time Lambda 21437500 428750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10084e+03 1.23870e+04 3.59129e+01 8.98027e+01 -9.15149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43517e+04 -1.53370e+04 -1.25590e+05 3.14587e+04 -9.41314e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 -4.82913e+01 1.92428e-04 DD step 21437999 load imb.: force 18.6% Step Time Lambda 21438000 428760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29145e+03 1.21124e+04 2.46840e+01 6.20680e+01 -9.12951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47383e+04 -1.52724e+04 -1.25815e+05 3.10035e+04 -9.48118e+04 Temperature Pressure (bar) Constr. rmsd 2.96563e+02 -1.11231e+02 1.95635e-04 DD step 21438499 load imb.: force 17.4% Step Time Lambda 21438500 428770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83870e+03 1.24534e+04 1.63120e+01 6.10284e+01 -9.15422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52218e+04 -1.54067e+04 -1.26801e+05 3.15314e+04 -9.52700e+04 Temperature Pressure (bar) Constr. rmsd 3.01613e+02 -4.04671e+01 1.93782e-04 DD step 21438999 load imb.: force 18.9% Step Time Lambda 21439000 428780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22034e+03 1.21051e+04 2.39551e+01 8.19399e+01 -9.10956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49337e+04 -1.52245e+04 -1.25823e+05 3.17926e+04 -9.40300e+04 Temperature Pressure (bar) Constr. rmsd 3.04112e+02 2.01098e+01 2.00510e-04 DD step 21439499 load imb.: force 19.5% Step Time Lambda 21439500 428790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09380e+03 1.24620e+04 4.02265e+01 5.19969e+01 -9.11685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53845e+04 -1.53730e+04 -1.26278e+05 3.14096e+04 -9.48684e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 2.45933e+01 1.97056e-04 DD step 21439999 load imb.: force 16.7% Step Time Lambda 21440000 428800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39579e+03 1.23658e+04 3.46562e+01 6.77708e+01 -9.14033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50361e+04 -1.54105e+04 -1.25986e+05 3.14157e+04 -9.45703e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 -7.74745e+00 1.96082e-04 DD step 21440499 load imb.: force 16.3% Step Time Lambda 21440500 428810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31008e+03 1.24940e+04 3.51255e+01 8.41961e+01 -9.16043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50191e+04 -1.52203e+04 -1.25920e+05 3.09528e+04 -9.49675e+04 Temperature Pressure (bar) Constr. rmsd 2.96079e+02 2.36984e+01 1.86920e-04 DD step 21440999 load imb.: force 20.6% Step Time Lambda 21441000 428820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93433e+03 1.23318e+04 3.36929e+01 5.44213e+01 -9.14838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46509e+04 -1.52068e+04 -1.25987e+05 3.12919e+04 -9.46954e+04 Temperature Pressure (bar) Constr. rmsd 2.99322e+02 -8.37942e-01 1.99097e-04 DD step 21441499 load imb.: force 18.9% Step Time Lambda 21441500 428830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17513e+03 1.25071e+04 3.25305e+01 6.06600e+01 -9.14200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54587e+04 -1.54915e+04 -1.26595e+05 3.11908e+04 -9.54040e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 -5.12042e+01 2.00758e-04 DD step 21441999 load imb.: force 20.4% Step Time Lambda 21442000 428840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95933e+03 1.24039e+04 4.63756e+01 6.18111e+01 -9.05369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51952e+04 -1.53567e+04 -1.25617e+05 3.18086e+04 -9.38087e+04 Temperature Pressure (bar) Constr. rmsd 3.04264e+02 6.33518e+00 2.04883e-04 DD step 21442499 load imb.: force 21.2% Step Time Lambda 21442500 428850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18378e+03 1.25956e+04 2.75122e+01 6.16368e+01 -9.05145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54994e+04 -1.54767e+04 -1.25622e+05 3.11494e+04 -9.44726e+04 Temperature Pressure (bar) Constr. rmsd 2.97959e+02 1.66721e+01 1.89184e-04 DD step 21442999 load imb.: force 19.8% Step Time Lambda 21443000 428860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95238e+03 1.23845e+04 5.15716e+01 6.94750e+01 -9.11318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52363e+04 -1.53223e+04 -1.26232e+05 3.13847e+04 -9.48477e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 -9.19206e+01 1.97261e-04 DD step 21443499 load imb.: force 15.8% Step Time Lambda 21443500 428870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01761e+03 1.23902e+04 3.95722e+01 6.95511e+01 -9.12125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51188e+04 -1.54520e+04 -1.26266e+05 3.16059e+04 -9.46606e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 -3.35137e+01 2.02403e-04 DD step 21443999 load imb.: force 17.7% Step Time Lambda 21444000 428880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99601e+03 1.24724e+04 3.13120e+01 5.19516e+01 -9.07246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52561e+04 -1.53652e+04 -1.25794e+05 3.14947e+04 -9.42994e+04 Temperature Pressure (bar) Constr. rmsd 3.01262e+02 7.51846e+01 2.03377e-04 DD step 21444499 load imb.: force 21.1% Step Time Lambda 21444500 428890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11381e+03 1.22647e+04 3.42145e+01 4.37398e+01 -9.13351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48142e+04 -1.52753e+04 -1.25968e+05 3.13403e+04 -9.46277e+04 Temperature Pressure (bar) Constr. rmsd 2.99786e+02 -5.22946e+01 1.95039e-04 DD step 21444999 load imb.: force 19.1% Step Time Lambda 21445000 428900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14641e+03 1.22018e+04 3.24168e+01 8.01283e+01 -9.09433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50937e+04 -1.52913e+04 -1.25868e+05 3.15607e+04 -9.43069e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 9.71448e+01 1.95211e-04 DD step 21445499 load imb.: force 19.0% Step Time Lambda 21445500 428910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14527e+03 1.21036e+04 2.67250e+01 7.67307e+01 -9.09492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46204e+04 -1.51160e+04 -1.25333e+05 3.12050e+04 -9.41283e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 -3.70722e+01 1.95719e-04 DD step 21445999 load imb.: force 18.7% Step Time Lambda 21446000 428920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06420e+03 1.23489e+04 3.41888e+01 4.80307e+01 -9.11078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49075e+04 -1.53342e+04 -1.25854e+05 3.08789e+04 -9.49753e+04 Temperature Pressure (bar) Constr. rmsd 2.95372e+02 1.10458e+01 1.88627e-04 DD step 21446499 load imb.: force 19.2% Step Time Lambda 21446500 428930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98161e+03 1.22828e+04 3.31224e+01 7.39712e+01 -9.05000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44041e+04 -1.51556e+04 -1.24688e+05 3.08182e+04 -9.38700e+04 Temperature Pressure (bar) Constr. rmsd 2.94791e+02 -6.31111e+01 1.92831e-04 DD step 21446999 load imb.: force 20.5% Step Time Lambda 21447000 428940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20311e+03 1.22459e+04 2.00463e+01 6.14498e+01 -9.09864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46449e+04 -1.53537e+04 -1.25454e+05 3.13591e+04 -9.40954e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 -8.38346e+01 2.01848e-04 DD step 21447499 load imb.: force 18.0% Step Time Lambda 21447500 428950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20868e+03 1.23547e+04 2.39594e+01 6.38313e+01 -9.15028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52961e+04 -1.52802e+04 -1.26428e+05 3.13440e+04 -9.50839e+04 Temperature Pressure (bar) Constr. rmsd 2.99821e+02 1.68528e+01 2.11289e-04 DD step 21447999 load imb.: force 17.2% Step Time Lambda 21448000 428960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03966e+03 1.22734e+04 2.72674e+01 6.84073e+01 -9.07592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55430e+04 -1.52305e+04 -1.26124e+05 3.15564e+04 -9.45676e+04 Temperature Pressure (bar) Constr. rmsd 3.01852e+02 4.81555e+01 1.95923e-04 DD step 21448499 load imb.: force 18.6% Step Time Lambda 21448500 428970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13107e+03 1.21969e+04 3.03932e+01 6.71709e+01 -9.11771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48349e+04 -1.51183e+04 -1.25705e+05 3.12221e+04 -9.44828e+04 Temperature Pressure (bar) Constr. rmsd 2.98654e+02 1.96226e+01 2.10328e-04 DD step 21448999 load imb.: force 19.2% Step Time Lambda 21449000 428980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08180e+03 1.22395e+04 4.06775e+01 9.15971e+01 -9.12951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46849e+04 -1.53466e+04 -1.25873e+05 3.17555e+04 -9.41177e+04 Temperature Pressure (bar) Constr. rmsd 3.03757e+02 -9.03985e+01 1.99480e-04 DD step 21449499 load imb.: force 20.4% Step Time Lambda 21449500 428990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17891e+03 1.23476e+04 3.46840e+01 8.34010e+01 -9.08109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48053e+04 -1.53959e+04 -1.25367e+05 3.14695e+04 -9.38979e+04 Temperature Pressure (bar) Constr. rmsd 3.01021e+02 7.78203e+01 1.96911e-04 DD step 21449999 load imb.: force 17.3% Step Time Lambda 21450000 429000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28023e+03 1.22303e+04 6.07373e+01 6.39869e+01 -9.11281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46976e+04 -1.51648e+04 -1.25355e+05 3.10861e+04 -9.42692e+04 Temperature Pressure (bar) Constr. rmsd 2.97354e+02 4.08805e+01 1.86462e-04 DD step 21450499 load imb.: force 18.0% Step Time Lambda 21450500 429010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85239e+03 1.24568e+04 5.15834e+01 5.92526e+01 -9.04358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55639e+04 -1.52187e+04 -1.25798e+05 3.15373e+04 -9.42611e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 -3.64270e+01 1.92475e-04 DD step 21450999 load imb.: force 18.6% Step Time Lambda 21451000 429020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12404e+03 1.20828e+04 3.44400e+01 5.42504e+01 -9.06752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42324e+04 -1.51898e+04 -1.24802e+05 3.14189e+04 -9.33829e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 -5.49115e+01 1.89466e-04 DD step 21451499 load imb.: force 21.7% Step Time Lambda 21451500 429030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19642e+03 1.23721e+04 2.55906e+01 7.12333e+01 -9.14208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48571e+04 -1.52404e+04 -1.25853e+05 3.12635e+04 -9.45895e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 -5.17515e+01 1.98213e-04 DD step 21451999 load imb.: force 21.0% Step Time Lambda 21452000 429040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03503e+03 1.23640e+04 3.73333e+01 7.69477e+01 -9.06759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47673e+04 -1.52992e+04 -1.25229e+05 3.11474e+04 -9.40817e+04 Temperature Pressure (bar) Constr. rmsd 2.97941e+02 9.42257e+01 1.86305e-04 DD step 21452499 load imb.: force 19.2% Step Time Lambda 21452500 429050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09711e+03 1.23950e+04 3.13247e+01 7.93918e+01 -9.08073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52564e+04 -1.52214e+04 -1.25682e+05 3.16322e+04 -9.40501e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 -5.33866e+01 2.06482e-04 DD step 21452999 load imb.: force 23.9% Step Time Lambda 21453000 429060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03032e+03 1.22439e+04 4.76973e+01 8.06625e+01 -9.12606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45110e+04 -1.52446e+04 -1.25614e+05 3.13279e+04 -9.42857e+04 Temperature Pressure (bar) Constr. rmsd 2.99666e+02 7.74105e+01 2.01216e-04 DD step 21453499 load imb.: force 23.1% Step Time Lambda 21453500 429070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82473e+03 1.21478e+04 2.51692e+01 4.53099e+01 -9.06598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52563e+04 -1.51070e+04 -1.25980e+05 3.17850e+04 -9.41951e+04 Temperature Pressure (bar) Constr. rmsd 3.04039e+02 5.50105e+01 1.94270e-04 DD step 21453999 load imb.: force 17.5% Step Time Lambda 21454000 429080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21885e+03 1.23328e+04 1.91276e+01 6.39823e+01 -9.15136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46990e+04 -1.53907e+04 -1.25968e+05 3.13311e+04 -9.46374e+04 Temperature Pressure (bar) Constr. rmsd 2.99697e+02 -7.95343e+01 1.96000e-04 DD step 21454499 load imb.: force 20.4% Step Time Lambda 21454500 429090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95385e+03 1.23224e+04 2.78284e+01 4.76241e+01 -9.13306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47421e+04 -1.50958e+04 -1.25817e+05 3.13294e+04 -9.44875e+04 Temperature Pressure (bar) Constr. rmsd 2.99681e+02 -8.64768e+01 2.00285e-04 DD step 21454999 load imb.: force 20.6% Step Time Lambda 21455000 429100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06768e+03 1.21538e+04 2.97656e+01 5.75827e+01 -9.08755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44353e+04 -1.52005e+04 -1.25202e+05 3.15375e+04 -9.36650e+04 Temperature Pressure (bar) Constr. rmsd 3.01672e+02 6.20750e+01 1.98294e-04 DD step 21455499 load imb.: force 20.3% Step Time Lambda 21455500 429110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08405e+03 1.19902e+04 4.01547e+01 5.83335e+01 -9.10994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43496e+04 -1.51683e+04 -1.25445e+05 3.15098e+04 -9.39348e+04 Temperature Pressure (bar) Constr. rmsd 3.01407e+02 2.45637e+01 2.02122e-04 DD step 21455999 load imb.: force 18.9% Step Time Lambda 21456000 429120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18356e+03 1.21216e+04 3.80304e+01 2.72559e+01 -9.13375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41292e+04 -1.53683e+04 -1.25465e+05 3.11859e+04 -9.42786e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 1.41764e+01 1.95422e-04 DD step 21456499 load imb.: force 19.2% Step Time Lambda 21456500 429130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13161e+03 1.23638e+04 3.81328e+01 5.59280e+01 -9.09823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49012e+04 -1.53885e+04 -1.25683e+05 3.14487e+04 -9.42339e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 -2.12889e+01 1.90617e-04 DD step 21456999 load imb.: force 24.2% Step Time Lambda 21457000 429140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12875e+03 1.23361e+04 3.58995e+01 7.18975e+01 -9.15263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49603e+04 -1.53878e+04 -1.26302e+05 3.08999e+04 -9.54018e+04 Temperature Pressure (bar) Constr. rmsd 2.95573e+02 -5.53411e+01 1.95051e-04 DD step 21457499 load imb.: force 20.8% Step Time Lambda 21457500 429150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93350e+03 1.23007e+04 3.06121e+01 6.20350e+01 -9.11269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41857e+04 -1.51731e+04 -1.25159e+05 3.09389e+04 -9.42201e+04 Temperature Pressure (bar) Constr. rmsd 2.95945e+02 -1.07441e+02 1.86094e-04 DD step 21457999 load imb.: force 19.5% Step Time Lambda 21458000 429160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21556e+03 1.24461e+04 3.13377e+01 6.06790e+01 -9.09410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51504e+04 -1.54676e+04 -1.25805e+05 3.12517e+04 -9.45536e+04 Temperature Pressure (bar) Constr. rmsd 2.98938e+02 3.92341e+01 2.00913e-04 DD step 21458499 load imb.: force 21.8% Step Time Lambda 21458500 429170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04214e+03 1.21046e+04 4.36429e+01 5.41274e+01 -9.13458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51926e+04 -1.52887e+04 -1.26583e+05 3.13331e+04 -9.52495e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 7.89811e+01 1.94994e-04 DD step 21458999 load imb.: force 19.8% Step Time Lambda 21459000 429180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10903e+03 1.22892e+04 2.94658e+01 7.31497e+01 -9.16522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50272e+04 -1.52000e+04 -1.26379e+05 3.13115e+04 -9.50671e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 -2.43423e+00 1.94552e-04 DD step 21459499 load imb.: force 20.3% Step Time Lambda 21459500 429190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02101e+03 1.23416e+04 4.10834e+01 5.16007e+01 -9.11005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45348e+04 -1.51916e+04 -1.25372e+05 3.21041e+04 -9.32675e+04 Temperature Pressure (bar) Constr. rmsd 3.07091e+02 3.31066e+01 2.18526e-04 DD step 21459999 load imb.: force 16.8% Step Time Lambda 21460000 429200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03496e+03 1.23182e+04 3.64683e+01 5.62394e+01 -9.10523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44820e+04 -1.51559e+04 -1.25244e+05 3.13770e+04 -9.38674e+04 Temperature Pressure (bar) Constr. rmsd 3.00136e+02 -4.28655e+00 1.96454e-04 DD step 21460499 load imb.: force 17.8% Step Time Lambda 21460500 429210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22245e+03 1.23372e+04 1.23316e+01 4.82581e+01 -9.14933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54296e+04 -1.54176e+04 -1.26720e+05 3.18871e+04 -9.48332e+04 Temperature Pressure (bar) Constr. rmsd 3.05016e+02 1.55503e+01 2.02894e-04 DD step 21460999 load imb.: force 17.2% Step Time Lambda 21461000 429220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90048e+03 1.24767e+04 2.51117e+01 5.13370e+01 -9.06338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59401e+04 -1.53095e+04 -1.26430e+05 3.11960e+04 -9.52339e+04 Temperature Pressure (bar) Constr. rmsd 2.98404e+02 7.07751e+01 2.00567e-04 DD step 21461499 load imb.: force 17.5% Step Time Lambda 21461500 429230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11000e+03 1.23320e+04 2.40062e+01 5.18011e+01 -9.14461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46814e+04 -1.52497e+04 -1.25859e+05 3.12936e+04 -9.45657e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 3.90492e+01 2.07756e-04 DD step 21461999 load imb.: force 19.1% Step Time Lambda 21462000 429240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10631e+03 1.21174e+04 4.70141e+01 5.36217e+01 -9.11964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.51667e+04 -1.25931e+05 3.13505e+04 -9.45803e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 9.74877e+01 1.95909e-04 DD step 21462499 load imb.: force 18.8% Step Time Lambda 21462500 429250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27687e+03 1.22779e+04 2.94371e+01 5.35784e+01 -9.13419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48476e+04 -1.53622e+04 -1.25914e+05 3.11034e+04 -9.48105e+04 Temperature Pressure (bar) Constr. rmsd 2.97519e+02 -2.48885e+01 1.82702e-04 DD step 21462999 load imb.: force 19.6% Step Time Lambda 21463000 429260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07162e+03 1.20361e+04 3.15714e+01 6.41083e+01 -9.08789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43958e+04 -1.51001e+04 -1.25171e+05 3.15316e+04 -9.36399e+04 Temperature Pressure (bar) Constr. rmsd 3.01615e+02 2.36146e+01 2.01659e-04 DD step 21463499 load imb.: force 22.1% Step Time Lambda 21463500 429270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00707e+03 1.24227e+04 3.17480e+01 6.27897e+01 -9.08898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47334e+04 -1.53720e+04 -1.25471e+05 3.14294e+04 -9.40414e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 -2.50352e+01 2.01450e-04 DD step 21463999 load imb.: force 19.0% Step Time Lambda 21464000 429280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11459e+03 1.23827e+04 2.17604e+01 4.27263e+01 -9.15299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45768e+04 -1.53208e+04 -1.25866e+05 3.16114e+04 -9.42543e+04 Temperature Pressure (bar) Constr. rmsd 3.02379e+02 2.77566e+01 1.95983e-04 DD step 21464499 load imb.: force 19.8% Step Time Lambda 21464500 429290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14601e+03 1.20807e+04 2.53431e+01 7.71877e+01 -9.20096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38460e+04 -1.51366e+04 -1.25663e+05 3.17780e+04 -9.38850e+04 Temperature Pressure (bar) Constr. rmsd 3.03972e+02 -7.04714e+01 1.95652e-04 DD step 21464999 load imb.: force 21.0% Step Time Lambda 21465000 429300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12477e+03 1.23126e+04 3.33022e+01 6.86789e+01 -9.13100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50100e+04 -1.51998e+04 -1.25980e+05 3.12785e+04 -9.47019e+04 Temperature Pressure (bar) Constr. rmsd 2.99194e+02 5.97917e+00 1.88065e-04 DD step 21465499 load imb.: force 20.3% Step Time Lambda 21465500 429310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12146e+03 1.23835e+04 2.91119e+01 6.56480e+01 -9.15198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50408e+04 -1.53018e+04 -1.26263e+05 3.12656e+04 -9.49971e+04 Temperature Pressure (bar) Constr. rmsd 2.99070e+02 -1.71466e+01 1.89696e-04 DD step 21465999 load imb.: force 18.7% Step Time Lambda 21466000 429320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00337e+03 1.21668e+04 2.77167e+01 6.59706e+01 -9.08747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42410e+04 -1.50845e+04 -1.24936e+05 3.15486e+04 -9.33878e+04 Temperature Pressure (bar) Constr. rmsd 3.01778e+02 3.19747e+00 1.99888e-04 DD step 21466499 load imb.: force 20.9% Step Time Lambda 21466500 429330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94618e+03 1.22692e+04 2.90486e+01 7.63833e+01 -9.09574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47540e+04 -1.51679e+04 -1.25558e+05 3.12059e+04 -9.43525e+04 Temperature Pressure (bar) Constr. rmsd 2.98500e+02 1.13594e+02 1.95714e-04 DD step 21466999 load imb.: force 24.4% Step Time Lambda 21467000 429340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97663e+03 1.22170e+04 2.00782e+01 4.20692e+01 -9.07865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49219e+04 -1.50919e+04 -1.25544e+05 3.13023e+04 -9.42421e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 4.14323e+01 1.96988e-04 DD step 21467499 load imb.: force 19.9% Step Time Lambda 21467500 429350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11404e+03 1.20433e+04 2.74867e+01 6.82707e+01 -9.13850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47303e+04 -1.52509e+04 -1.26113e+05 3.18289e+04 -9.42842e+04 Temperature Pressure (bar) Constr. rmsd 3.04459e+02 1.03136e+01 1.95515e-04 DD step 21467999 load imb.: force 17.7% Step Time Lambda 21468000 429360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02916e+03 1.24096e+04 3.88151e+01 8.81357e+01 -9.11787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44306e+04 -1.51734e+04 -1.25217e+05 3.12548e+04 -9.39621e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 9.63661e+01 1.98303e-04 DD step 21468499 load imb.: force 25.4% Step Time Lambda 21468500 429370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01514e+03 1.20669e+04 3.00380e+01 4.87213e+01 -9.10098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.50682e+04 -1.25716e+05 3.14257e+04 -9.42901e+04 Temperature Pressure (bar) Constr. rmsd 3.00602e+02 5.32769e+01 1.98431e-04 DD step 21468999 load imb.: force 17.9% Step Time Lambda 21469000 429380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13004e+03 1.23848e+04 2.44496e+01 7.44724e+01 -9.14626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50568e+04 -1.53295e+04 -1.26235e+05 3.12919e+04 -9.49433e+04 Temperature Pressure (bar) Constr. rmsd 2.99322e+02 -4.69221e+00 1.87045e-04 DD step 21469499 load imb.: force 18.1% Step Time Lambda 21469500 429390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89866e+03 1.22314e+04 2.89446e+01 7.53978e+01 -9.07124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44887e+04 -1.51928e+04 -1.25160e+05 3.18069e+04 -9.33526e+04 Temperature Pressure (bar) Constr. rmsd 3.04248e+02 5.66236e+01 2.09356e-04 DD step 21469999 load imb.: force 20.6% Step Time Lambda 21470000 429400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17089e+03 1.22052e+04 2.78522e+01 6.76788e+01 -9.08752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52383e+04 -1.52987e+04 -1.25941e+05 3.20480e+04 -9.38926e+04 Temperature Pressure (bar) Constr. rmsd 3.06555e+02 6.62653e+01 1.95468e-04 DD step 21470499 load imb.: force 20.3% Step Time Lambda 21470500 429410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22204e+03 1.22135e+04 2.77406e+01 6.35842e+01 -9.11348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46309e+04 -1.54076e+04 -1.25646e+05 3.16048e+04 -9.40416e+04 Temperature Pressure (bar) Constr. rmsd 3.02315e+02 -5.74446e+00 2.08464e-04 DD step 21470999 load imb.: force 19.1% Step Time Lambda 21471000 429420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08320e+03 1.23855e+04 4.67080e+01 6.76318e+01 -9.09523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52528e+04 -1.53468e+04 -1.25969e+05 3.11815e+04 -9.47874e+04 Temperature Pressure (bar) Constr. rmsd 2.98266e+02 -2.33316e+01 2.02524e-04 DD step 21471499 load imb.: force 21.4% Step Time Lambda 21471500 429430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96067e+03 1.24455e+04 4.42001e+01 5.17749e+01 -9.14392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53570e+04 -1.54509e+04 -1.26745e+05 3.10055e+04 -9.57394e+04 Temperature Pressure (bar) Constr. rmsd 2.96583e+02 -1.74303e+01 2.05246e-04 DD step 21471999 load imb.: force 19.3% Step Time Lambda 21472000 429440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22702e+03 1.22212e+04 3.56265e+01 5.97073e+01 -9.14582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49362e+04 -1.51609e+04 -1.26012e+05 3.14431e+04 -9.45688e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 1.16471e+01 1.95321e-04 DD step 21472499 load imb.: force 18.7% Step Time Lambda 21472500 429450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04952e+03 1.21580e+04 4.26338e+01 8.21506e+01 -9.10147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45433e+04 -1.50453e+04 -1.25271e+05 3.12343e+04 -9.40367e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 -1.10142e+01 1.93732e-04 DD step 21472999 load imb.: force 17.8% Step Time Lambda 21473000 429460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00463e+03 1.23605e+04 4.98087e+01 4.11414e+01 -9.10581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50578e+04 -1.54363e+04 -1.26096e+05 3.13892e+04 -9.47069e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 -4.79418e+01 2.00297e-04 DD step 21473499 load imb.: force 18.9% Step Time Lambda 21473500 429470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04458e+03 1.22188e+04 3.65839e+01 5.96323e+01 -9.17388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46468e+04 -1.52158e+04 -1.26242e+05 3.16626e+04 -9.45792e+04 Temperature Pressure (bar) Constr. rmsd 3.02868e+02 1.55455e+01 2.06147e-04 DD step 21473999 load imb.: force 20.1% Step Time Lambda 21474000 429480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92462e+03 1.20154e+04 2.24558e+01 6.43631e+01 -9.15173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41686e+04 -1.52084e+04 -1.25867e+05 3.08778e+04 -9.49897e+04 Temperature Pressure (bar) Constr. rmsd 2.95361e+02 3.17538e+01 1.96112e-04 DD step 21474499 load imb.: force 20.6% Step Time Lambda 21474500 429490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14687e+03 1.22178e+04 3.64938e+01 7.81756e+01 -9.11315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47097e+04 -1.52591e+04 -1.25621e+05 3.15589e+04 -9.40621e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 1.96798e+01 1.84996e-04 DD step 21474999 load imb.: force 21.6% Step Time Lambda 21475000 429500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17402e+03 1.23097e+04 2.50574e+01 8.48935e+01 -9.17128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47107e+04 -1.53403e+04 -1.26170e+05 3.14090e+04 -9.47611e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 -8.37105e+01 1.97911e-04 DD step 21475499 load imb.: force 17.6% Step Time Lambda 21475500 429510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04358e+03 1.21837e+04 2.52224e+01 4.94298e+01 -9.13147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46299e+04 -1.52541e+04 -1.25897e+05 3.12865e+04 -9.46102e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 6.23001e+01 1.91693e-04 DD step 21475999 load imb.: force 21.1% Step Time Lambda 21476000 429520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86583e+03 1.21457e+04 4.08005e+01 5.60922e+01 -9.14939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47547e+04 -1.52847e+04 -1.26425e+05 3.12426e+04 -9.51821e+04 Temperature Pressure (bar) Constr. rmsd 2.98851e+02 8.86147e+01 1.98039e-04 DD step 21476499 load imb.: force 17.5% Step Time Lambda 21476500 429530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21185e+03 1.19128e+04 3.44180e+01 5.39328e+01 -9.09793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39393e+04 -1.52058e+04 -1.24911e+05 3.15248e+04 -9.33866e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 3.90336e+01 1.99649e-04 DD step 21476999 load imb.: force 19.6% Step Time Lambda 21477000 429540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92693e+03 1.21520e+04 3.49780e+01 6.78264e+01 -9.13004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45623e+04 -1.52790e+04 -1.25960e+05 3.16963e+04 -9.42636e+04 Temperature Pressure (bar) Constr. rmsd 3.03190e+02 -6.93665e+01 2.05346e-04 DD step 21477499 load imb.: force 19.2% Step Time Lambda 21477500 429550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99827e+03 1.22599e+04 3.23630e+01 5.32825e+01 -9.12331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43078e+04 -1.53039e+04 -1.25501e+05 3.11061e+04 -9.43948e+04 Temperature Pressure (bar) Constr. rmsd 2.97545e+02 -8.41332e+00 1.83180e-04 DD step 21477999 load imb.: force 19.8% Step Time Lambda 21478000 429560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93750e+03 1.22898e+04 2.94593e+01 4.23529e+01 -9.07082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50236e+04 -1.51917e+04 -1.25624e+05 3.14126e+04 -9.42117e+04 Temperature Pressure (bar) Constr. rmsd 3.00477e+02 -6.96715e+00 1.92349e-04 DD step 21478499 load imb.: force 18.9% Step Time Lambda 21478500 429570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09562e+03 1.22382e+04 3.46829e+01 6.34536e+01 -9.11279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49307e+04 -1.53116e+04 -1.25938e+05 3.16519e+04 -9.42864e+04 Temperature Pressure (bar) Constr. rmsd 3.02766e+02 -1.07476e+02 1.86435e-04 DD step 21478999 load imb.: force 20.2% Step Time Lambda 21479000 429580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99570e+03 1.23165e+04 2.91699e+01 5.81071e+01 -9.11067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51581e+04 -1.53191e+04 -1.26184e+05 3.12404e+04 -9.49440e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 -6.82999e+01 1.98400e-04 DD step 21479499 load imb.: force 18.4% Step Time Lambda 21479500 429590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22710e+03 1.22547e+04 2.89483e+01 6.02540e+01 -9.10958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50492e+04 -1.53788e+04 -1.25953e+05 3.19105e+04 -9.40422e+04 Temperature Pressure (bar) Constr. rmsd 3.05240e+02 -9.88479e+00 2.02442e-04 DD step 21479999 load imb.: force 20.3% Step Time Lambda 21480000 429600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95804e+03 1.24723e+04 3.27792e+01 9.50760e+01 -9.05988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48726e+04 -1.52749e+04 -1.25188e+05 3.13961e+04 -9.37921e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 2.22138e+00 1.92807e-04 DD step 21480499 load imb.: force 20.4% Step Time Lambda 21480500 429610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03584e+03 1.21741e+04 2.40120e+01 6.03943e+01 -9.13219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48594e+04 -1.52438e+04 -1.26131e+05 3.16503e+04 -9.44805e+04 Temperature Pressure (bar) Constr. rmsd 3.02750e+02 -9.34978e+00 2.05182e-04 DD step 21480999 load imb.: force 19.3% Step Time Lambda 21481000 429620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11572e+03 1.20726e+04 2.52908e+01 6.84587e+01 -9.14473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48727e+04 -1.52361e+04 -1.26274e+05 3.14033e+04 -9.48707e+04 Temperature Pressure (bar) Constr. rmsd 3.00388e+02 1.67627e+02 1.94429e-04 DD step 21481499 load imb.: force 19.2% Step Time Lambda 21481500 429630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00371e+03 1.22897e+04 4.13721e+01 5.67835e+01 -9.09191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47812e+04 -1.52750e+04 -1.25584e+05 3.11956e+04 -9.43882e+04 Temperature Pressure (bar) Constr. rmsd 2.98401e+02 4.02791e+01 1.81847e-04 DD step 21481999 load imb.: force 19.8% Step Time Lambda 21482000 429640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11709e+03 1.21557e+04 3.61013e+01 7.08680e+01 -9.04360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52144e+04 -1.52527e+04 -1.25523e+05 3.19102e+04 -9.36132e+04 Temperature Pressure (bar) Constr. rmsd 3.05236e+02 5.09217e+01 1.98654e-04 DD step 21482499 load imb.: force 19.2% Step Time Lambda 21482500 429650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07284e+03 1.21935e+04 2.10344e+01 6.98325e+01 -9.14921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49093e+04 -1.53610e+04 -1.26405e+05 3.13818e+04 -9.50234e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 2.05240e+01 1.87359e-04 DD step 21482999 load imb.: force 20.5% Step Time Lambda 21483000 429660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34745e+03 1.21967e+04 3.39209e+01 7.34373e+01 -9.09232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52685e+04 -1.53980e+04 -1.25938e+05 3.10211e+04 -9.49171e+04 Temperature Pressure (bar) Constr. rmsd 2.96732e+02 -1.00204e+02 1.89873e-04 DD step 21483499 load imb.: force 18.4% Step Time Lambda 21483500 429670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96709e+03 1.23805e+04 2.33048e+01 8.29464e+01 -9.10839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50685e+04 -1.53470e+04 -1.26046e+05 3.12622e+04 -9.47834e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 5.35161e+01 2.09868e-04 DD step 21483999 load imb.: force 20.8% Step Time Lambda 21484000 429680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92542e+03 1.21492e+04 4.75531e+01 7.93240e+01 -9.09212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41527e+04 -1.52441e+04 -1.25117e+05 3.13611e+04 -9.37555e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 1.38060e+01 1.94569e-04 DD step 21484499 load imb.: force 18.2% Step Time Lambda 21484500 429690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11896e+03 1.22555e+04 3.22321e+01 5.57355e+01 -9.13360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48832e+04 -1.53898e+04 -1.26147e+05 3.09888e+04 -9.51578e+04 Temperature Pressure (bar) Constr. rmsd 2.96423e+02 3.19883e+01 1.96242e-04 DD step 21484999 load imb.: force 22.1% Step Time Lambda 21485000 429700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07343e+03 1.21028e+04 3.51536e+01 3.91340e+01 -9.11357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48874e+04 -1.52691e+04 -1.26042e+05 3.14351e+04 -9.46067e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 -3.88593e+01 1.93899e-04 DD step 21485499 load imb.: force 17.9% Step Time Lambda 21485500 429710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98358e+03 1.21091e+04 2.46927e+01 6.41319e+01 -9.15146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41432e+04 -1.51291e+04 -1.25605e+05 3.14249e+04 -9.41805e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 5.19449e+01 1.98878e-04 DD step 21485999 load imb.: force 19.2% Step Time Lambda 21486000 429720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07852e+03 1.21814e+04 4.07771e+01 7.70963e+01 -9.21390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40949e+04 -1.52585e+04 -1.26115e+05 3.17812e+04 -9.43334e+04 Temperature Pressure (bar) Constr. rmsd 3.04003e+02 -8.12234e+01 1.87108e-04 DD step 21486499 load imb.: force 19.5% Step Time Lambda 21486500 429730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87072e+03 1.22891e+04 4.84914e+01 5.85701e+01 -9.11686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49828e+04 -1.53048e+04 -1.26189e+05 3.14838e+04 -9.47055e+04 Temperature Pressure (bar) Constr. rmsd 3.01158e+02 7.86559e+00 1.86258e-04 DD step 21486999 load imb.: force 17.9% Step Time Lambda 21487000 429740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16043e+03 1.21799e+04 2.96763e+01 5.83671e+01 -9.12574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43014e+04 -1.53093e+04 -1.25440e+05 3.08735e+04 -9.45662e+04 Temperature Pressure (bar) Constr. rmsd 2.95320e+02 6.94244e+00 1.97565e-04 DD step 21487499 load imb.: force 18.4% Step Time Lambda 21487500 429750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06223e+03 1.21694e+04 2.91576e+01 6.82122e+01 -9.11545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51954e+04 -1.52239e+04 -1.26245e+05 3.13435e+04 -9.49012e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 1.63188e+02 1.89738e-04 DD step 21487999 load imb.: force 18.8% Step Time Lambda 21488000 429760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21521e+03 1.22313e+04 2.02656e+01 4.91835e+01 -9.09654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54094e+04 -1.53188e+04 -1.26178e+05 3.18750e+04 -9.43027e+04 Temperature Pressure (bar) Constr. rmsd 3.04900e+02 4.14583e+01 1.94568e-04 DD step 21488499 load imb.: force 19.7% Step Time Lambda 21488500 429770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03686e+03 1.21958e+04 3.07629e+01 8.55473e+01 -9.14559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50534e+04 -1.51354e+04 -1.26296e+05 3.13538e+04 -9.49420e+04 Temperature Pressure (bar) Constr. rmsd 2.99914e+02 7.35361e+01 1.91879e-04 DD step 21488999 load imb.: force 16.8% Step Time Lambda 21489000 429780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03819e+03 1.22591e+04 2.64284e+01 5.38153e+01 -9.16005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43067e+04 -1.52089e+04 -1.25739e+05 3.13924e+04 -9.43461e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 2.01215e+01 1.99944e-04 DD step 21489499 load imb.: force 18.6% Step Time Lambda 21489500 429790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01681e+03 1.25683e+04 3.11297e+01 6.44974e+01 -9.08659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50616e+04 -1.53273e+04 -1.25574e+05 3.13099e+04 -9.42642e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 7.06615e+01 1.98561e-04 DD step 21489999 load imb.: force 18.0% Step Time Lambda 21490000 429800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85750e+03 1.21943e+04 3.60404e+01 6.95507e+01 -9.10286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43571e+04 -1.52602e+04 -1.25489e+05 3.10144e+04 -9.44741e+04 Temperature Pressure (bar) Constr. rmsd 2.96668e+02 3.96272e+01 1.83451e-04 DD step 21490499 load imb.: force 18.4% Step Time Lambda 21490500 429810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05372e+03 1.23226e+04 3.39329e+01 7.64446e+01 -9.12367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50340e+04 -1.52579e+04 -1.26042e+05 3.10755e+04 -9.49664e+04 Temperature Pressure (bar) Constr. rmsd 2.97253e+02 -1.25208e+02 1.92440e-04 DD step 21490999 load imb.: force 18.1% Step Time Lambda 21491000 429820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17234e+03 1.21632e+04 1.84625e+01 6.95915e+01 -9.01383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39413e+04 -1.51538e+04 -1.23810e+05 3.15961e+04 -9.22137e+04 Temperature Pressure (bar) Constr. rmsd 3.02232e+02 -4.19098e+01 1.90983e-04 DD step 21491499 load imb.: force 19.0% Step Time Lambda 21491500 429830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08987e+03 1.21281e+04 4.51795e+01 9.81224e+01 -9.05090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42025e+04 -1.52834e+04 -1.24634e+05 3.12453e+04 -9.33883e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 -4.85003e+01 1.84743e-04 DD step 21491999 load imb.: force 22.0% Step Time Lambda 21492000 429840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01732e+03 1.23392e+04 3.26147e+01 6.07140e+01 -9.10850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50089e+04 -1.52989e+04 -1.25943e+05 3.14221e+04 -9.45209e+04 Temperature Pressure (bar) Constr. rmsd 3.00568e+02 1.48419e+01 2.14022e-04 DD step 21492499 load imb.: force 17.6% Step Time Lambda 21492500 429850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07216e+03 1.19971e+04 4.38420e+01 4.65903e+01 -9.13719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41324e+04 -1.51467e+04 -1.25491e+05 3.11470e+04 -9.43444e+04 Temperature Pressure (bar) Constr. rmsd 2.97936e+02 -1.71758e+01 1.89822e-04 DD step 21492999 load imb.: force 18.2% Step Time Lambda 21493000 429860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97773e+03 1.24051e+04 4.11669e+01 5.85798e+01 -9.03974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48597e+04 -1.53255e+04 -1.25100e+05 3.13614e+04 -9.37386e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 -3.31418e+00 2.05354e-04 DD step 21493499 load imb.: force 19.3% Step Time Lambda 21493500 429870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11612e+03 1.23256e+04 4.57353e+01 5.03310e+01 -9.12786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50952e+04 -1.53854e+04 -1.26221e+05 3.15485e+04 -9.46729e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 1.69650e+01 1.88173e-04 DD step 21493999 load imb.: force 20.7% Step Time Lambda 21494000 429880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08256e+03 1.21244e+04 1.89747e+01 5.32777e+01 -9.13861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43385e+04 -1.50806e+04 -1.25526e+05 3.17310e+04 -9.37951e+04 Temperature Pressure (bar) Constr. rmsd 3.03522e+02 -9.43441e+01 1.87753e-04 DD step 21494499 load imb.: force 23.0% Step Time Lambda 21494500 429890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11564e+03 1.22548e+04 2.15866e+01 7.01602e+01 -9.12800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50769e+04 -1.53166e+04 -1.26211e+05 3.13257e+04 -9.48856e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 -1.06003e+02 2.06721e-04 DD step 21494999 load imb.: force 19.4% Step Time Lambda 21495000 429900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12258e+03 1.23172e+04 3.80492e+01 5.27199e+01 -9.08245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49732e+04 -1.52653e+04 -1.25532e+05 3.11940e+04 -9.43385e+04 Temperature Pressure (bar) Constr. rmsd 2.98385e+02 -4.14330e+01 1.96383e-04 DD step 21495499 load imb.: force 20.0% Step Time Lambda 21495500 429910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11442e+03 1.21144e+04 2.68068e+01 5.91995e+01 -9.09230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49127e+04 -1.51675e+04 -1.25688e+05 3.12652e+04 -9.44231e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 5.54083e+00 1.93421e-04 DD step 21495999 load imb.: force 18.8% Step Time Lambda 21496000 429920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23509e+03 1.23323e+04 2.21670e+01 7.37038e+01 -9.08045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55038e+04 -1.53709e+04 -1.26016e+05 3.13985e+04 -9.46175e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 6.13283e+01 1.99422e-04 DD step 21496499 load imb.: force 20.6% Step Time Lambda 21496500 429930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01833e+03 1.20331e+04 2.80725e+01 6.95907e+01 -9.10590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46148e+04 -1.52571e+04 -1.25782e+05 3.10018e+04 -9.47799e+04 Temperature Pressure (bar) Constr. rmsd 2.96548e+02 -4.34515e+01 1.91568e-04 DD step 21496999 load imb.: force 17.3% Step Time Lambda 21497000 429940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39622e+03 1.21613e+04 5.01938e+01 6.74895e+01 -9.19465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48068e+04 -1.55441e+04 -1.26622e+05 3.10982e+04 -9.55240e+04 Temperature Pressure (bar) Constr. rmsd 2.97470e+02 2.83660e+01 1.94032e-04 DD step 21497499 load imb.: force 18.0% Step Time Lambda 21497500 429950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21707e+03 1.23197e+04 4.49417e+01 6.95823e+01 -9.15026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48582e+04 -1.52377e+04 -1.25947e+05 3.17158e+04 -9.42314e+04 Temperature Pressure (bar) Constr. rmsd 3.03378e+02 -1.62692e+01 2.06140e-04 DD step 21497999 load imb.: force 18.5% Step Time Lambda 21498000 429960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06668e+03 1.22632e+04 2.77214e+01 6.28546e+01 -9.05228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50233e+04 -1.53206e+04 -1.25446e+05 3.15031e+04 -9.39432e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 2.65808e+00 1.91121e-04 DD step 21498499 load imb.: force 20.0% Step Time Lambda 21498500 429970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85818e+03 1.20452e+04 2.58102e+01 6.57033e+01 -9.12701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42197e+04 -1.50744e+04 -1.25569e+05 3.18166e+04 -9.37526e+04 Temperature Pressure (bar) Constr. rmsd 3.04342e+02 8.04743e+01 1.99080e-04 DD step 21498999 load imb.: force 21.9% Step Time Lambda 21499000 429980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90760e+03 1.21979e+04 2.46084e+01 5.99538e+01 -9.12127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46503e+04 -1.52153e+04 -1.25888e+05 3.18493e+04 -9.40389e+04 Temperature Pressure (bar) Constr. rmsd 3.04654e+02 9.48919e+00 2.00938e-04 DD step 21499499 load imb.: force 18.0% Step Time Lambda 21499500 429990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01604e+03 1.22276e+04 3.43690e+01 5.27174e+01 -9.16276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42826e+04 -1.52208e+04 -1.25800e+05 3.17065e+04 -9.40938e+04 Temperature Pressure (bar) Constr. rmsd 3.03288e+02 -1.49567e+02 2.05760e-04 DD step 21499999 load imb.: force 20.3% Step Time Lambda 21500000 430000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19114e+03 1.24664e+04 4.43199e+01 4.86159e+01 -9.14956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46871e+04 -1.54084e+04 -1.25841e+05 3.13892e+04 -9.44515e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 -1.58334e+02 2.00872e-04 DD step 21500499 load imb.: force 18.1% Step Time Lambda 21500500 430010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17631e+03 1.22630e+04 4.13480e+01 8.44190e+01 -9.08914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52754e+04 -1.53468e+04 -1.25948e+05 3.13139e+04 -9.46346e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 1.31598e+02 1.87647e-04 DD step 21500999 load imb.: force 20.9% Step Time Lambda 21501000 430020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01717e+03 1.23197e+04 2.93176e+01 5.97100e+01 -9.09570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52541e+04 -1.52474e+04 -1.26033e+05 3.14935e+04 -9.45392e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 1.00399e+02 1.97686e-04 DD step 21501499 load imb.: force 17.4% Step Time Lambda 21501500 430030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19006e+03 1.21899e+04 4.25677e+01 5.98630e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43293e+04 -1.52046e+04 -1.25336e+05 3.20470e+04 -9.32889e+04 Temperature Pressure (bar) Constr. rmsd 3.06546e+02 4.85426e+01 2.00925e-04 DD step 21501999 load imb.: force 17.8% Step Time Lambda 21502000 430040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91986e+03 1.22080e+04 4.37747e+01 6.06715e+01 -9.10953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51452e+04 -1.51712e+04 -1.26179e+05 3.18539e+04 -9.43255e+04 Temperature Pressure (bar) Constr. rmsd 3.04698e+02 1.38795e+01 2.02177e-04 DD step 21502499 load imb.: force 16.3% Step Time Lambda 21502500 430050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99391e+03 1.20710e+04 3.38469e+01 5.08484e+01 -9.10368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54022e+04 -1.52689e+04 -1.26558e+05 3.16885e+04 -9.48697e+04 Temperature Pressure (bar) Constr. rmsd 3.03116e+02 1.27402e+02 2.07562e-04 DD step 21502999 load imb.: force 17.6% Step Time Lambda 21503000 430060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08398e+03 1.22095e+04 2.52976e+01 6.86706e+01 -9.13942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43763e+04 -1.52595e+04 -1.25643e+05 3.11451e+04 -9.44975e+04 Temperature Pressure (bar) Constr. rmsd 2.97918e+02 4.76154e+01 1.93689e-04 DD step 21503499 load imb.: force 22.1% Step Time Lambda 21503500 430070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95338e+03 1.19510e+04 6.07355e+01 4.67181e+01 -9.14721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41123e+04 -1.51158e+04 -1.25688e+05 3.11739e+04 -9.45145e+04 Temperature Pressure (bar) Constr. rmsd 2.98193e+02 4.29363e+01 1.97851e-04 DD step 21503999 load imb.: force 18.7% Step Time Lambda 21504000 430080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96590e+03 1.24551e+04 2.90957e+01 6.37878e+01 -9.11056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60151e+04 -1.52603e+04 -1.26867e+05 3.13420e+04 -9.55251e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 5.88001e+01 1.93611e-04 DD step 21504499 load imb.: force 19.4% Step Time Lambda 21504500 430090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10194e+03 1.23027e+04 3.86968e+01 5.59013e+01 -9.10054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48686e+04 -1.52458e+04 -1.25621e+05 3.18084e+04 -9.38121e+04 Temperature Pressure (bar) Constr. rmsd 3.04263e+02 -4.28559e+01 2.01696e-04 DD step 21504999 load imb.: force 15.8% Step Time Lambda 21505000 430100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11290e+03 1.19012e+04 3.09300e+01 6.03277e+01 -9.14901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44652e+04 -1.51090e+04 -1.25959e+05 3.16985e+04 -9.42604e+04 Temperature Pressure (bar) Constr. rmsd 3.03212e+02 2.45299e+01 1.90386e-04 DD step 21505499 load imb.: force 23.7% Step Time Lambda 21505500 430110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13300e+03 1.21804e+04 3.00165e+01 5.54416e+01 -9.16779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41416e+04 -1.51811e+04 -1.25602e+05 3.19575e+04 -9.36443e+04 Temperature Pressure (bar) Constr. rmsd 3.05689e+02 -4.96001e+01 1.95578e-04 DD step 21505999 load imb.: force 19.2% Step Time Lambda 21506000 430120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14456e+03 1.22116e+04 3.54389e+01 6.06022e+01 -9.08575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50757e+04 -1.53405e+04 -1.25822e+05 3.12681e+04 -9.45534e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 -4.94777e+01 1.97240e-04 DD step 21506499 load imb.: force 20.4% Step Time Lambda 21506500 430130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92269e+03 1.23656e+04 3.03404e+01 5.85941e+01 -9.05185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52510e+04 -1.53388e+04 -1.25731e+05 3.12314e+04 -9.44997e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 -4.31670e+01 1.90982e-04 DD step 21506999 load imb.: force 17.1% Step Time Lambda 21507000 430140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11925e+03 1.24165e+04 4.14429e+01 6.14729e+01 -9.11057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43068e+04 -1.52895e+04 -1.25063e+05 3.12467e+04 -9.38167e+04 Temperature Pressure (bar) Constr. rmsd 2.98890e+02 -7.04030e+01 1.94488e-04 DD step 21507499 load imb.: force 18.3% Step Time Lambda 21507500 430150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90549e+03 1.23718e+04 3.77340e+01 7.24888e+01 -9.16420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48408e+04 -1.53159e+04 -1.26411e+05 3.14142e+04 -9.49971e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 -4.01540e+01 1.93855e-04 DD step 21507999 load imb.: force 20.4% Step Time Lambda 21508000 430160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76989e+03 1.23311e+04 1.86073e+01 7.01942e+01 -9.06520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47931e+04 -1.51996e+04 -1.25455e+05 3.10464e+04 -9.44085e+04 Temperature Pressure (bar) Constr. rmsd 2.96974e+02 9.43558e+01 1.97499e-04 DD step 21508499 load imb.: force 21.1% Step Time Lambda 21508500 430170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01653e+03 1.22015e+04 4.98031e+01 4.16379e+01 -9.08715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44041e+04 -1.50943e+04 -1.25060e+05 3.12803e+04 -9.37801e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 -2.39376e+01 1.82733e-04 DD step 21508999 load imb.: force 17.2% Step Time Lambda 21509000 430180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08624e+03 1.22570e+04 3.38352e+01 5.39054e+01 -9.08475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39395e+04 -1.51793e+04 -1.24535e+05 3.13716e+04 -9.31636e+04 Temperature Pressure (bar) Constr. rmsd 3.00085e+02 -2.80353e+01 1.96493e-04 DD step 21509499 load imb.: force 20.2% Step Time Lambda 21509500 430190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92650e+03 1.22597e+04 2.85745e+01 5.03187e+01 -9.10386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43179e+04 -1.50640e+04 -1.25155e+05 3.11743e+04 -9.39811e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 -2.87471e+00 1.86327e-04 DD step 21509999 load imb.: force 20.3% Step Time Lambda 21510000 430200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03304e+03 1.22760e+04 5.69031e+01 6.81262e+01 -9.10786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47542e+04 -1.52457e+04 -1.25644e+05 3.12511e+04 -9.43934e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 -1.11940e+01 1.97513e-04 DD step 21510499 load imb.: force 21.2% Step Time Lambda 21510500 430210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99743e+03 1.21346e+04 3.42179e+01 7.90954e+01 -9.15887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44966e+04 -1.50479e+04 -1.25888e+05 3.09926e+04 -9.48952e+04 Temperature Pressure (bar) Constr. rmsd 2.96459e+02 -2.43071e+01 1.99643e-04 DD step 21510999 load imb.: force 19.0% Step Time Lambda 21511000 430220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00173e+03 1.23875e+04 2.23952e+01 5.73222e+01 -9.13173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52180e+04 -1.54451e+04 -1.26511e+05 3.13991e+04 -9.51123e+04 Temperature Pressure (bar) Constr. rmsd 3.00348e+02 -3.04040e+01 2.02037e-04 DD step 21511499 load imb.: force 15.6% Step Time Lambda 21511500 430230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98527e+03 1.24021e+04 3.08274e+01 7.73963e+01 -9.03519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45247e+04 -1.53465e+04 -1.24727e+05 3.13148e+04 -9.34126e+04 Temperature Pressure (bar) Constr. rmsd 2.99541e+02 -1.73856e+01 1.83141e-04 DD step 21511999 load imb.: force 17.9% Step Time Lambda 21512000 430240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06044e+03 1.21476e+04 3.21593e+01 6.47493e+01 -9.09387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41772e+04 -1.52515e+04 -1.25062e+05 3.15827e+04 -9.34796e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 6.96006e+01 1.96009e-04 DD step 21512499 load imb.: force 18.3% Step Time Lambda 21512500 430250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20076e+03 1.21327e+04 3.40015e+01 7.40393e+01 -9.12020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45448e+04 -1.51117e+04 -1.25417e+05 3.17612e+04 -9.36558e+04 Temperature Pressure (bar) Constr. rmsd 3.03811e+02 1.00212e+02 2.03613e-04 DD step 21512999 load imb.: force 18.1% Step Time Lambda 21513000 430260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89235e+03 1.23100e+04 2.06175e+01 7.00902e+01 -9.11920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47545e+04 -1.52485e+04 -1.25902e+05 3.17521e+04 -9.41498e+04 Temperature Pressure (bar) Constr. rmsd 3.03724e+02 -5.06441e+01 2.01612e-04 DD step 21513499 load imb.: force 18.1% Step Time Lambda 21513500 430270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94626e+03 1.19978e+04 2.00887e+01 5.85534e+01 -9.12330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40474e+04 -1.50711e+04 -1.25329e+05 3.16139e+04 -9.37149e+04 Temperature Pressure (bar) Constr. rmsd 3.02403e+02 -2.05231e+01 2.05637e-04 DD step 21513999 load imb.: force 19.5% Step Time Lambda 21514000 430280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03051e+03 1.23218e+04 4.04719e+01 6.16317e+01 -9.05715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51564e+04 -1.51911e+04 -1.25464e+05 3.10998e+04 -9.43647e+04 Temperature Pressure (bar) Constr. rmsd 2.97485e+02 -4.31883e+01 2.05606e-04 DD step 21514499 load imb.: force 18.6% Step Time Lambda 21514500 430290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04789e+03 1.21477e+04 3.96773e+01 6.52255e+01 -9.07336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52240e+04 -1.52174e+04 -1.25875e+05 3.15852e+04 -9.42893e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 9.04342e+01 1.92093e-04 DD step 21514999 load imb.: force 19.8% Step Time Lambda 21515000 430300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03195e+03 1.24725e+04 3.01521e+01 5.59151e+01 -9.11947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53963e+04 -1.53069e+04 -1.26307e+05 3.16534e+04 -9.46540e+04 Temperature Pressure (bar) Constr. rmsd 3.02780e+02 6.19707e+01 2.10665e-04 DD step 21515499 load imb.: force 17.4% Step Time Lambda 21515500 430310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97471e+03 1.23404e+04 3.13807e+01 5.20912e+01 -9.13047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44867e+04 -1.51629e+04 -1.25556e+05 3.11466e+04 -9.44092e+04 Temperature Pressure (bar) Constr. rmsd 2.97932e+02 -1.79340e+01 2.00132e-04 DD step 21515999 load imb.: force 20.4% Step Time Lambda 21516000 430320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12246e+03 1.22620e+04 2.37700e+01 5.61583e+01 -9.19908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42342e+04 -1.51421e+04 -1.25903e+05 3.13879e+04 -9.45148e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 1.10735e+01 1.96401e-04 DD step 21516499 load imb.: force 19.7% Step Time Lambda 21516500 430330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99725e+03 1.22618e+04 4.42603e+01 6.82201e+01 -9.14210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48987e+04 -1.51298e+04 -1.26078e+05 3.14888e+04 -9.45892e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 1.76961e+01 1.93762e-04 DD step 21516999 load imb.: force 19.3% Step Time Lambda 21517000 430340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28405e+03 1.24258e+04 2.78969e+01 7.65368e+01 -9.12014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49335e+04 -1.52959e+04 -1.25617e+05 3.14579e+04 -9.41587e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 2.76508e+01 1.93685e-04 DD step 21517499 load imb.: force 19.2% Step Time Lambda 21517500 430350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08743e+03 1.27150e+04 3.41906e+01 6.64310e+01 -9.09066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51567e+04 -1.54118e+04 -1.25572e+05 3.18801e+04 -9.36919e+04 Temperature Pressure (bar) Constr. rmsd 3.04949e+02 -5.74705e+01 1.88633e-04 DD step 21517999 load imb.: force 21.3% Step Time Lambda 21518000 430360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30283e+03 1.22259e+04 2.92897e+01 6.28465e+01 -9.07672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46170e+04 -1.52376e+04 -1.25001e+05 3.13298e+04 -9.36710e+04 Temperature Pressure (bar) Constr. rmsd 2.99685e+02 -6.70049e+01 1.87502e-04 DD step 21518499 load imb.: force 21.2% Step Time Lambda 21518500 430370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20435e+03 1.22960e+04 2.62205e+01 6.39084e+01 -9.08645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48234e+04 -1.52912e+04 -1.25389e+05 3.11481e+04 -9.42405e+04 Temperature Pressure (bar) Constr. rmsd 2.97947e+02 -1.74024e+01 1.94114e-04 DD step 21518999 load imb.: force 19.7% Step Time Lambda 21519000 430380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94867e+03 1.23260e+04 2.94910e+01 4.87061e+01 -9.10730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47198e+04 -1.51824e+04 -1.25622e+05 3.15785e+04 -9.40438e+04 Temperature Pressure (bar) Constr. rmsd 3.02064e+02 -2.19264e+01 2.11341e-04 DD step 21519499 load imb.: force 18.3% Step Time Lambda 21519500 430390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98865e+03 1.22505e+04 1.93444e+01 6.26434e+01 -9.07179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50573e+04 -1.52874e+04 -1.25742e+05 3.12815e+04 -9.44600e+04 Temperature Pressure (bar) Constr. rmsd 2.99223e+02 3.00813e+01 1.96734e-04 DD step 21519999 load imb.: force 18.8% Step Time Lambda 21520000 430400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87180e+03 1.21120e+04 1.67122e+01 6.48055e+01 -9.07091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41822e+04 -1.50789e+04 -1.24905e+05 3.14085e+04 -9.34963e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 6.91330e+00 1.88418e-04 DD step 21520499 load imb.: force 21.8% Step Time Lambda 21520500 430410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10917e+03 1.23582e+04 2.27826e+01 5.60853e+01 -9.03596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54087e+04 -1.53835e+04 -1.25606e+05 3.11590e+04 -9.44465e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 7.21099e+01 1.93520e-04 DD step 21520999 load imb.: force 21.6% Step Time Lambda 21521000 430420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06542e+03 1.23598e+04 3.37315e+01 5.93746e+01 -9.10381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50055e+04 -1.52873e+04 -1.25813e+05 3.13677e+04 -9.44449e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 5.16568e+01 2.03388e-04 DD step 21521499 load imb.: force 21.5% Step Time Lambda 21521500 430430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08881e+03 1.22507e+04 4.41867e+01 6.69238e+01 -9.11744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47480e+04 -1.53338e+04 -1.25806e+05 3.14896e+04 -9.43160e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 -5.43180e+01 1.94340e-04 DD step 21521999 load imb.: force 18.2% Step Time Lambda 21522000 430440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99616e+03 1.22258e+04 1.76943e+01 7.13074e+01 -9.07106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45557e+04 -1.52565e+04 -1.25212e+05 3.14181e+04 -9.37937e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 3.65824e+01 2.02340e-04 DD step 21522499 load imb.: force 18.7% Step Time Lambda 21522500 430450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04774e+03 1.23233e+04 4.09284e+01 6.58894e+01 -9.11518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50218e+04 -1.53351e+04 -1.26031e+05 3.13725e+04 -9.46583e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 5.55005e+01 2.00230e-04 DD step 21522999 load imb.: force 23.3% Step Time Lambda 21523000 430460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18084e+03 1.21421e+04 2.56841e+01 5.52488e+01 -9.13371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40123e+04 -1.52882e+04 -1.25234e+05 3.11171e+04 -9.41166e+04 Temperature Pressure (bar) Constr. rmsd 2.97650e+02 8.46486e+00 1.93765e-04 DD step 21523499 load imb.: force 16.7% Step Time Lambda 21523500 430470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04200e+03 1.22440e+04 3.64200e+01 4.70377e+01 -9.18216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44494e+04 -1.53493e+04 -1.26251e+05 3.14627e+04 -9.47881e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 -1.50250e+01 2.04514e-04 DD step 21523999 load imb.: force 17.7% Step Time Lambda 21524000 430480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15984e+03 1.21752e+04 2.14309e+01 6.38558e+01 -9.12516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46663e+04 -1.52467e+04 -1.25744e+05 3.13182e+04 -9.44261e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 8.52408e+00 1.98178e-04 DD step 21524499 load imb.: force 19.4% Step Time Lambda 21524500 430490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08720e+03 1.22022e+04 4.57153e+01 5.68007e+01 -9.16419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41608e+04 -1.51103e+04 -1.25521e+05 3.12525e+04 -9.42685e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 -1.67541e+01 1.86089e-04 DD step 21524999 load imb.: force 17.4% Step Time Lambda 21525000 430500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28563e+03 1.22542e+04 1.57084e+01 7.90110e+01 -9.12766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50754e+04 -1.54598e+04 -1.26177e+05 3.13283e+04 -9.48489e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 -3.95352e+01 1.91644e-04 DD step 21525499 load imb.: force 18.5% Step Time Lambda 21525500 430510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14424e+03 1.21514e+04 2.51298e+01 5.88572e+01 -9.18311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44081e+04 -1.51068e+04 -1.25966e+05 3.10983e+04 -9.48681e+04 Temperature Pressure (bar) Constr. rmsd 2.97471e+02 7.48678e+00 1.88892e-04 DD step 21525999 load imb.: force 18.5% Step Time Lambda 21526000 430520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20054e+03 1.24564e+04 4.48337e+01 5.07699e+01 -9.15713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48808e+04 -1.53650e+04 -1.26065e+05 3.11023e+04 -9.49623e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 -2.98065e+01 1.92726e-04 DD step 21526499 load imb.: force 18.0% Step Time Lambda 21526500 430530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95302e+03 1.23060e+04 2.44802e+01 6.21911e+01 -9.13529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43510e+04 -1.52169e+04 -1.25575e+05 3.14218e+04 -9.41533e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 -9.81233e+01 1.80859e-04 DD step 21526999 load imb.: force 18.5% Step Time Lambda 21527000 430540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01219e+03 1.23550e+04 3.40108e+01 6.78987e+01 -9.16797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47848e+04 -1.53878e+04 -1.26383e+05 3.09449e+04 -9.54384e+04 Temperature Pressure (bar) Constr. rmsd 2.96003e+02 -5.00120e+01 1.91917e-04 DD step 21527499 load imb.: force 21.5% Step Time Lambda 21527500 430550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14454e+03 1.26777e+04 3.60391e+01 5.32816e+01 -9.09703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52925e+04 -1.54174e+04 -1.25769e+05 3.15741e+04 -9.41946e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 1.06728e+01 2.00179e-04 DD step 21527999 load imb.: force 19.5% Step Time Lambda 21528000 430560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30810e+03 1.21206e+04 4.05480e+01 6.44050e+01 -9.10501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40730e+04 -1.51711e+04 -1.24761e+05 3.20712e+04 -9.26894e+04 Temperature Pressure (bar) Constr. rmsd 3.06777e+02 -3.70626e+01 2.08005e-04 DD step 21528499 load imb.: force 19.5% Step Time Lambda 21528500 430570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96752e+03 1.25901e+04 3.19416e+01 4.81477e+01 -9.11628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47311e+04 -1.53348e+04 -1.25591e+05 3.14284e+04 -9.41625e+04 Temperature Pressure (bar) Constr. rmsd 3.00628e+02 2.08593e+01 2.08359e-04 DD step 21528999 load imb.: force 20.4% Step Time Lambda 21529000 430580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07512e+03 1.22746e+04 2.77094e+01 9.11222e+01 -9.16393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47131e+04 -1.52914e+04 -1.26175e+05 3.16143e+04 -9.45610e+04 Temperature Pressure (bar) Constr. rmsd 3.02407e+02 6.24980e+01 1.91172e-04 DD step 21529499 load imb.: force 20.1% Step Time Lambda 21529500 430590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80167e+03 1.22972e+04 3.31982e+01 5.87049e+01 -9.11678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38552e+04 -1.51507e+04 -1.24983e+05 3.14421e+04 -9.35407e+04 Temperature Pressure (bar) Constr. rmsd 3.00759e+02 -1.08636e+01 1.92318e-04 DD step 21529999 load imb.: force 20.1% Step Time Lambda 21530000 430600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17220e+03 1.21395e+04 2.43138e+01 4.76954e+01 -9.11979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43837e+04 -1.53993e+04 -1.25597e+05 3.13931e+04 -9.42041e+04 Temperature Pressure (bar) Constr. rmsd 3.00290e+02 -3.56025e+00 1.95466e-04 DD step 21530499 load imb.: force 18.7% Step Time Lambda 21530500 430610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21969e+03 1.24137e+04 1.83184e+01 5.52712e+01 -9.14029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48486e+04 -1.53305e+04 -1.25875e+05 3.11758e+04 -9.46992e+04 Temperature Pressure (bar) Constr. rmsd 2.98212e+02 -5.85651e+01 1.98657e-04 DD step 21530999 load imb.: force 18.9% Step Time Lambda 21531000 430620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95023e+03 1.22302e+04 2.56177e+01 4.39806e+01 -9.08568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45110e+04 -1.52169e+04 -1.25335e+05 3.12204e+04 -9.41141e+04 Temperature Pressure (bar) Constr. rmsd 2.98638e+02 -7.50893e+01 1.93958e-04 DD step 21531499 load imb.: force 19.8% Step Time Lambda 21531500 430630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15707e+03 1.23462e+04 2.90413e+01 4.35403e+01 -9.14942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47550e+04 -1.52224e+04 -1.25896e+05 3.14790e+04 -9.44167e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 -2.59672e+01 2.00184e-04 DD step 21531999 load imb.: force 17.6% Step Time Lambda 21532000 430640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13421e+03 1.22865e+04 3.12221e+01 6.68899e+01 -9.18572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46953e+04 -1.52379e+04 -1.26272e+05 3.14185e+04 -9.48531e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 -1.03502e+01 1.96488e-04 DD step 21532499 load imb.: force 19.2% Step Time Lambda 21532500 430650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14381e+03 1.23462e+04 2.91000e+01 5.52971e+01 -9.07926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41649e+04 -1.53196e+04 -1.24703e+05 3.13585e+04 -9.33442e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 -2.71624e+01 1.96854e-04 DD step 21532999 load imb.: force 19.0% Step Time Lambda 21533000 430660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94325e+03 1.24129e+04 2.62776e+01 6.93311e+01 -9.12430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41614e+04 -1.52368e+04 -1.25189e+05 3.13875e+04 -9.38019e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 5.65089e+00 2.00892e-04 DD step 21533499 load imb.: force 19.2% Step Time Lambda 21533500 430670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12977e+03 1.21860e+04 3.00044e+01 7.42739e+01 -9.12086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46521e+04 -1.52004e+04 -1.25641e+05 3.17132e+04 -9.39277e+04 Temperature Pressure (bar) Constr. rmsd 3.03352e+02 -2.25357e+01 2.00368e-04 DD step 21533999 load imb.: force 22.8% Step Time Lambda 21534000 430680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91319e+03 1.22825e+04 3.32709e+01 6.38746e+01 -9.07903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49634e+04 -1.52464e+04 -1.25707e+05 3.11139e+04 -9.45933e+04 Temperature Pressure (bar) Constr. rmsd 2.97620e+02 3.32581e+01 1.98941e-04 DD step 21534499 load imb.: force 19.1% Step Time Lambda 21534500 430690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86794e+03 1.23500e+04 2.32154e+01 4.29712e+01 -9.14933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49006e+04 -1.52300e+04 -1.26340e+05 3.13822e+04 -9.49576e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 1.48159e+01 1.89819e-04 DD step 21534999 load imb.: force 21.2% Step Time Lambda 21535000 430700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13874e+03 1.22746e+04 4.74794e+01 4.88598e+01 -9.08984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48279e+04 -1.53344e+04 -1.25551e+05 3.12493e+04 -9.43017e+04 Temperature Pressure (bar) Constr. rmsd 2.98915e+02 6.39332e+01 1.87465e-04 DD step 21535499 load imb.: force 19.3% Step Time Lambda 21535500 430710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26054e+03 1.24405e+04 3.81597e+01 6.74404e+01 -9.09600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51820e+04 -1.53533e+04 -1.25689e+05 3.12584e+04 -9.44303e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 -7.96474e+00 1.92238e-04 DD step 21535999 load imb.: force 20.7% Step Time Lambda 21536000 430720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03548e+03 1.20750e+04 1.73015e+01 6.39152e+01 -9.15847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47947e+04 -1.51933e+04 -1.26381e+05 3.16319e+04 -9.47491e+04 Temperature Pressure (bar) Constr. rmsd 3.02574e+02 3.59864e+01 2.02059e-04 DD step 21536499 load imb.: force 19.3% Step Time Lambda 21536500 430730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08041e+03 1.22476e+04 3.56729e+01 7.53805e+01 -9.09979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43756e+04 -1.52921e+04 -1.25227e+05 3.15598e+04 -9.36667e+04 Temperature Pressure (bar) Constr. rmsd 3.01885e+02 -1.19389e+02 1.93377e-04 DD step 21536999 load imb.: force 18.7% Step Time Lambda 21537000 430740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00876e+03 1.24512e+04 3.24551e+01 5.74850e+01 -9.12484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48022e+04 -1.53042e+04 -1.25805e+05 3.14014e+04 -9.44036e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 -9.86103e+01 2.01501e-04 DD step 21537499 load imb.: force 18.2% Step Time Lambda 21537500 430750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23276e+03 1.21774e+04 2.72317e+01 6.16872e+01 -9.12160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45968e+04 -1.51162e+04 -1.25430e+05 3.14448e+04 -9.39851e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 -6.93912e+01 2.06860e-04 DD step 21537999 load imb.: force 19.6% Step Time Lambda 21538000 430760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02072e+03 1.22789e+04 4.47929e+01 6.83793e+01 -9.12935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48069e+04 -1.53020e+04 -1.25990e+05 3.12829e+04 -9.47067e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 2.81945e+01 1.91660e-04 DD step 21538499 load imb.: force 17.0% Step Time Lambda 21538500 430770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07561e+03 1.25077e+04 2.76350e+01 6.54304e+01 -9.10083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47032e+04 -1.54150e+04 -1.25450e+05 3.15489e+04 -9.39012e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 -7.06162e+01 1.99359e-04 DD step 21538999 load imb.: force 20.8% Step Time Lambda 21539000 430780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01764e+03 1.22840e+04 3.10117e+01 7.51638e+01 -9.13753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47038e+04 -1.53169e+04 -1.25988e+05 3.13683e+04 -9.46199e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 1.50265e+01 1.85115e-04 DD step 21539499 load imb.: force 19.0% Step Time Lambda 21539500 430790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08713e+03 1.22114e+04 4.07336e+01 5.56687e+01 -9.11849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44670e+04 -1.52580e+04 -1.25515e+05 3.13282e+04 -9.41867e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 3.62020e+01 1.91391e-04 DD step 21539999 load imb.: force 20.2% Step Time Lambda 21540000 430800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12995e+03 1.22397e+04 3.50175e+01 6.00106e+01 -9.17943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40547e+04 -1.51653e+04 -1.25550e+05 3.12157e+04 -9.43338e+04 Temperature Pressure (bar) Constr. rmsd 2.98594e+02 7.67861e+01 1.91229e-04 DD step 21540499 load imb.: force 19.5% Step Time Lambda 21540500 430810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06834e+03 1.23668e+04 2.39312e+01 6.49008e+01 -9.12104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50728e+04 -1.52724e+04 -1.26032e+05 3.20337e+04 -9.39980e+04 Temperature Pressure (bar) Constr. rmsd 3.06418e+02 4.35932e+01 1.95058e-04 DD step 21540999 load imb.: force 20.0% Step Time Lambda 21541000 430820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01812e+03 1.22942e+04 3.45908e+01 5.35101e+01 -9.06792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51314e+04 -1.53019e+04 -1.25712e+05 3.14860e+04 -9.42261e+04 Temperature Pressure (bar) Constr. rmsd 3.01179e+02 -2.35911e+01 1.87437e-04 DD step 21541499 load imb.: force 21.3% Step Time Lambda 21541500 430830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14361e+03 1.23994e+04 3.37925e+01 6.94318e+01 -9.15971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47799e+04 -1.53830e+04 -1.26114e+05 3.21328e+04 -9.39809e+04 Temperature Pressure (bar) Constr. rmsd 3.07366e+02 -2.14728e+01 1.97466e-04 DD step 21541999 load imb.: force 19.2% Step Time Lambda 21542000 430840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93197e+03 1.22594e+04 2.34676e+01 6.74424e+01 -9.12680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42829e+04 -1.51322e+04 -1.25401e+05 3.16912e+04 -9.37095e+04 Temperature Pressure (bar) Constr. rmsd 3.03142e+02 -2.25099e+01 1.93392e-04 DD step 21542499 load imb.: force 19.3% Step Time Lambda 21542500 430850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18453e+03 1.21494e+04 3.91984e+01 6.61906e+01 -9.10662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47925e+04 -1.52735e+04 -1.25693e+05 3.13545e+04 -9.43384e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 7.67732e+01 1.98997e-04 DD step 21542999 load imb.: force 19.4% Step Time Lambda 21543000 430860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99524e+03 1.21532e+04 2.74778e+01 5.47686e+01 -9.08776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49007e+04 -1.51583e+04 -1.25706e+05 3.10475e+04 -9.46585e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 2.83265e-01 2.02408e-04 DD step 21543499 load imb.: force 21.6% Step Time Lambda 21543500 430870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15095e+03 1.23582e+04 2.91209e+01 4.62628e+01 -9.09223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52606e+04 -1.53563e+04 -1.25955e+05 3.11434e+04 -9.48113e+04 Temperature Pressure (bar) Constr. rmsd 2.97902e+02 5.52072e+01 1.90845e-04 DD step 21543999 load imb.: force 15.1% Step Time Lambda 21544000 430880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02818e+03 1.22489e+04 3.25428e+01 6.60789e+01 -9.10898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46696e+04 -1.52939e+04 -1.25678e+05 3.09418e+04 -9.47358e+04 Temperature Pressure (bar) Constr. rmsd 2.95974e+02 -1.24165e+02 1.87090e-04 DD step 21544499 load imb.: force 17.8% Step Time Lambda 21544500 430890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16671e+03 1.21007e+04 3.61001e+01 6.74716e+01 -9.14577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46321e+04 -1.53295e+04 -1.26048e+05 3.11366e+04 -9.49116e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 -2.49231e+01 1.98054e-04 DD step 21544999 load imb.: force 19.3% Step Time Lambda 21545000 430900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12289e+03 1.24072e+04 2.39522e+01 5.19225e+01 -9.17508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51270e+04 -1.54465e+04 -1.26718e+05 3.12428e+04 -9.54756e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 9.85831e+00 1.85531e-04 DD step 21545499 load imb.: force 26.8% Step Time Lambda 21545500 430910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99277e+03 1.22519e+04 2.09798e+01 7.55631e+01 -9.13799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50198e+04 -1.51594e+04 -1.26218e+05 3.09935e+04 -9.52243e+04 Temperature Pressure (bar) Constr. rmsd 2.96468e+02 -7.55425e+01 2.02470e-04 DD step 21545999 load imb.: force 19.6% Step Time Lambda 21546000 430920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15617e+03 1.21642e+04 2.87900e+01 8.83750e+01 -9.15339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52607e+04 -1.54583e+04 -1.26815e+05 3.09158e+04 -9.58995e+04 Temperature Pressure (bar) Constr. rmsd 2.95724e+02 -4.38621e+01 1.95886e-04 DD step 21546499 load imb.: force 19.0% Step Time Lambda 21546500 430930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99500e+03 1.23837e+04 2.48452e+01 6.21595e+01 -9.09070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54975e+04 -1.53235e+04 -1.26262e+05 3.11683e+04 -9.50939e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 5.23899e+01 1.91994e-04 DD step 21546999 load imb.: force 18.5% Step Time Lambda 21547000 430940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24339e+03 1.22783e+04 2.19907e+01 4.53492e+01 -9.09589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47517e+04 -1.53305e+04 -1.25452e+05 3.08848e+04 -9.45671e+04 Temperature Pressure (bar) Constr. rmsd 2.95428e+02 1.20005e+02 2.00408e-04 DD step 21547499 load imb.: force 19.7% Step Time Lambda 21547500 430950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07776e+03 1.21043e+04 3.32029e+01 6.77290e+01 -9.11848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44873e+04 -1.51646e+04 -1.25554e+05 3.14894e+04 -9.40642e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 -4.93155e+01 1.99992e-04 DD step 21547999 load imb.: force 18.8% Step Time Lambda 21548000 430960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17106e+03 1.24157e+04 4.49850e+01 7.91759e+01 -9.13032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49340e+04 -1.53457e+04 -1.25872e+05 3.13277e+04 -9.45443e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 -2.29432e+01 2.01555e-04 DD step 21548499 load imb.: force 20.2% Step Time Lambda 21548500 430970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12911e+03 1.22324e+04 3.17029e+01 4.39266e+01 -9.08808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47094e+04 -1.51448e+04 -1.25298e+05 3.12905e+04 -9.40073e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 -1.38192e+02 2.05921e-04 DD step 21548999 load imb.: force 19.1% Step Time Lambda 21549000 430980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14222e+03 1.24230e+04 3.08319e+01 8.73159e+01 -9.09444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52108e+04 -1.54004e+04 -1.25872e+05 3.12993e+04 -9.45729e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 3.14956e+01 1.94268e-04 DD step 21549499 load imb.: force 17.4% Step Time Lambda 21549500 430990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05002e+03 1.22565e+04 2.11837e+01 5.63353e+01 -9.13647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49274e+04 -1.51811e+04 -1.26089e+05 3.16359e+04 -9.44533e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 -1.03511e+02 1.98835e-04 DD step 21549999 load imb.: force 19.3% Step Time Lambda 21550000 431000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27029e+03 1.23053e+04 3.19500e+01 6.00112e+01 -9.11394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47631e+04 -1.53661e+04 -1.25601e+05 3.19480e+04 -9.36531e+04 Temperature Pressure (bar) Constr. rmsd 3.05598e+02 -2.31573e+01 1.97677e-04 DD step 21550499 load imb.: force 17.8% Step Time Lambda 21550500 431010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15444e+03 1.22106e+04 3.54648e+01 4.82359e+01 -9.12618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44987e+04 -1.51401e+04 -1.25452e+05 3.12032e+04 -9.42487e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 -1.32929e+01 1.88731e-04 DD step 21550999 load imb.: force 20.5% Step Time Lambda 21551000 431020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11378e+03 1.23977e+04 3.28532e+01 5.26694e+01 -9.14042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50671e+04 -1.51806e+04 -1.26055e+05 3.18795e+04 -9.41755e+04 Temperature Pressure (bar) Constr. rmsd 3.04943e+02 8.70955e+00 1.98755e-04 DD step 21551499 load imb.: force 19.3% Step Time Lambda 21551500 431030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20892e+03 1.20954e+04 4.07048e+01 5.39841e+01 -9.05851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41019e+04 -1.52669e+04 -1.24555e+05 3.11595e+04 -9.33953e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 3.07491e+01 2.06596e-04 DD step 21551999 load imb.: force 22.2% Step Time Lambda 21552000 431040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17280e+03 1.24268e+04 2.81195e+01 6.56574e+01 -9.11866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48108e+04 -1.54310e+04 -1.25735e+05 3.06345e+04 -9.51005e+04 Temperature Pressure (bar) Constr. rmsd 2.93034e+02 -7.59262e+01 1.87736e-04 DD step 21552499 load imb.: force 17.7% Step Time Lambda 21552500 431050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15445e+03 1.22004e+04 3.27962e+01 5.60692e+01 -9.10392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44704e+04 -1.51550e+04 -1.25221e+05 3.16021e+04 -9.36188e+04 Temperature Pressure (bar) Constr. rmsd 3.02289e+02 -4.45079e+01 2.04445e-04 DD step 21552999 load imb.: force 20.0% Step Time Lambda 21553000 431060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17319e+03 1.22354e+04 3.06440e+01 4.82641e+01 -9.10213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48677e+04 -1.52221e+04 -1.25624e+05 3.09864e+04 -9.46373e+04 Temperature Pressure (bar) Constr. rmsd 2.96400e+02 -1.87138e+01 1.97630e-04 DD step 21553499 load imb.: force 20.1% Step Time Lambda 21553500 431070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11868e+03 1.23149e+04 3.03785e+01 4.73208e+01 -9.16168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55594e+04 -1.52853e+04 -1.26950e+05 3.11033e+04 -9.58470e+04 Temperature Pressure (bar) Constr. rmsd 2.97518e+02 5.61493e+01 1.94359e-04 DD step 21553999 load imb.: force 18.6% Step Time Lambda 21554000 431080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72802e+03 1.19927e+04 2.65707e+01 5.84925e+01 -9.11408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38148e+04 -1.49222e+04 -1.25072e+05 3.14805e+04 -9.35915e+04 Temperature Pressure (bar) Constr. rmsd 3.01126e+02 -1.11198e+01 1.98055e-04 DD step 21554499 load imb.: force 22.1% Step Time Lambda 21554500 431090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89511e+03 1.23956e+04 3.96194e+01 5.69643e+01 -9.15202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48033e+04 -1.52131e+04 -1.26149e+05 3.14343e+04 -9.47150e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 -4.94508e+01 1.87709e-04 DD step 21554999 load imb.: force 19.0% Step Time Lambda 21555000 431100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81084e+03 1.23392e+04 3.85731e+01 6.39900e+01 -9.08608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47667e+04 -1.51028e+04 -1.25478e+05 3.13130e+04 -9.41647e+04 Temperature Pressure (bar) Constr. rmsd 2.99524e+02 2.88847e+01 1.99054e-04 DD step 21555499 load imb.: force 20.7% Step Time Lambda 21555500 431110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08156e+03 1.21876e+04 3.22843e+01 6.05501e+01 -9.10432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48267e+04 -1.52410e+04 -1.25749e+05 3.14375e+04 -9.43113e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 -2.87901e+00 1.93513e-04 DD step 21555999 load imb.: force 21.4% Step Time Lambda 21556000 431120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88230e+03 1.22748e+04 4.82203e+01 5.72493e+01 -9.08668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48898e+04 -1.52129e+04 -1.25707e+05 3.13644e+04 -9.43425e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 -9.45823e+01 1.87560e-04 DD step 21556499 load imb.: force 22.0% Step Time Lambda 21556500 431130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97064e+03 1.21848e+04 3.91765e+01 7.81570e+01 -9.13052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53070e+04 -1.53962e+04 -1.26736e+05 3.15615e+04 -9.51742e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 7.70308e+01 2.03484e-04 DD step 21556999 load imb.: force 20.2% Step Time Lambda 21557000 431140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18423e+03 1.21468e+04 3.82771e+01 6.59455e+01 -9.07996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51298e+04 -1.51799e+04 -1.25674e+05 3.14547e+04 -9.42192e+04 Temperature Pressure (bar) Constr. rmsd 3.00879e+02 2.14062e+01 1.94152e-04 DD step 21557499 load imb.: force 22.0% Step Time Lambda 21557500 431150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13238e+03 1.23238e+04 3.62371e+01 9.18953e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51893e+04 -1.53613e+04 -1.26223e+05 3.09049e+04 -9.53185e+04 Temperature Pressure (bar) Constr. rmsd 2.95621e+02 -7.88709e+01 1.95414e-04 DD step 21557999 load imb.: force 20.1% Step Time Lambda 21558000 431160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27816e+03 1.22330e+04 3.54263e+01 6.51116e+01 -9.09701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52042e+04 -1.52176e+04 -1.25780e+05 3.11652e+04 -9.46150e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 8.10028e+01 1.93457e-04 DD step 21558499 load imb.: force 21.3% Step Time Lambda 21558500 431170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09729e+03 1.23319e+04 3.16150e+01 5.18115e+01 -9.06199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47509e+04 -1.52112e+04 -1.25069e+05 3.16117e+04 -9.34577e+04 Temperature Pressure (bar) Constr. rmsd 3.02381e+02 1.10258e+01 2.12307e-04 DD step 21558999 load imb.: force 22.6% Step Time Lambda 21559000 431180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84437e+03 1.22646e+04 3.87412e+01 6.50315e+01 -9.05830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47096e+04 -1.51317e+04 -1.25212e+05 3.14526e+04 -9.37590e+04 Temperature Pressure (bar) Constr. rmsd 3.00859e+02 -6.84763e+01 1.92280e-04 DD step 21559499 load imb.: force 23.0% Step Time Lambda 21559500 431190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07242e+03 1.23014e+04 3.18858e+01 6.03260e+01 -9.03907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51006e+04 -1.53400e+04 -1.25365e+05 3.11238e+04 -9.42415e+04 Temperature Pressure (bar) Constr. rmsd 2.97714e+02 -4.36515e+01 2.13756e-04 DD step 21559999 load imb.: force 19.1% Step Time Lambda 21560000 431200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08974e+03 1.18717e+04 3.09452e+01 5.33822e+01 -9.03336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49646e+04 -1.50974e+04 -1.25350e+05 3.15509e+04 -9.37989e+04 Temperature Pressure (bar) Constr. rmsd 3.01800e+02 -5.76228e+01 1.92116e-04 DD step 21560499 load imb.: force 18.2% Step Time Lambda 21560500 431210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02776e+03 1.21893e+04 2.46373e+01 5.62836e+01 -9.14540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51987e+04 -1.53655e+04 -1.26720e+05 3.12077e+04 -9.55126e+04 Temperature Pressure (bar) Constr. rmsd 2.98517e+02 2.68002e+01 1.87392e-04 DD step 21560999 load imb.: force 19.5% Step Time Lambda 21561000 431220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17913e+03 1.21951e+04 4.00774e+01 9.03708e+01 -9.02682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45923e+04 -1.53273e+04 -1.24683e+05 3.13906e+04 -9.32924e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 3.03438e+01 1.95422e-04 DD step 21561499 load imb.: force 19.5% Step Time Lambda 21561500 431230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78099e+03 1.20506e+04 4.39156e+01 5.81930e+01 -9.12694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41050e+04 -1.51412e+04 -1.25582e+05 3.19795e+04 -9.36023e+04 Temperature Pressure (bar) Constr. rmsd 3.05900e+02 -9.85501e+01 1.96467e-04 DD step 21561999 load imb.: force 20.7% Step Time Lambda 21562000 431240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85229e+03 1.22980e+04 3.83337e+01 7.39218e+01 -9.07575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49946e+04 -1.52950e+04 -1.25785e+05 3.11636e+04 -9.46210e+04 Temperature Pressure (bar) Constr. rmsd 2.98095e+02 4.20240e+01 2.01852e-04 DD step 21562499 load imb.: force 18.4% Step Time Lambda 21562500 431250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14420e+03 1.24028e+04 1.72321e+01 6.01327e+01 -9.12866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51694e+04 -1.53981e+04 -1.26230e+05 3.13848e+04 -9.48450e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 5.02631e+01 1.88863e-04 DD step 21562999 load imb.: force 18.2% Step Time Lambda 21563000 431260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36393e+03 1.21487e+04 2.41954e+01 6.54804e+01 -9.09938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48406e+04 -1.53030e+04 -1.25535e+05 3.14343e+04 -9.41009e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 2.62731e+01 2.04657e-04 DD step 21563499 load imb.: force 19.8% Step Time Lambda 21563500 431270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23461e+03 1.22345e+04 2.50786e+01 5.97015e+01 -9.15945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47070e+04 -1.53345e+04 -1.26082e+05 3.10015e+04 -9.50805e+04 Temperature Pressure (bar) Constr. rmsd 2.96545e+02 -8.20640e+01 1.94175e-04 DD step 21563999 load imb.: force 20.8% Step Time Lambda 21564000 431280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17415e+03 1.20832e+04 2.22402e+01 5.59713e+01 -9.10765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51758e+04 -1.52591e+04 -1.26176e+05 3.14402e+04 -9.47357e+04 Temperature Pressure (bar) Constr. rmsd 3.00741e+02 -1.43979e+00 2.00751e-04 DD step 21564499 load imb.: force 20.5% Step Time Lambda 21564500 431290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17546e+03 1.22242e+04 2.79764e+01 7.95420e+01 -9.13249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46089e+04 -1.52870e+04 -1.25714e+05 3.11806e+04 -9.45330e+04 Temperature Pressure (bar) Constr. rmsd 2.98258e+02 -2.82402e+01 1.96756e-04 DD step 21564999 load imb.: force 19.3% Step Time Lambda 21565000 431300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11806e+03 1.20993e+04 1.52934e+01 5.02367e+01 -9.13892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49077e+04 -1.52452e+04 -1.26259e+05 3.13407e+04 -9.49185e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 2.90029e+01 1.98327e-04 DD step 21565499 load imb.: force 17.2% Step Time Lambda 21565500 431310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04794e+03 1.20956e+04 3.79285e+01 6.59151e+01 -9.10704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39152e+04 -1.51754e+04 -1.24914e+05 3.14200e+04 -9.34935e+04 Temperature Pressure (bar) Constr. rmsd 3.00548e+02 -3.15606e+01 1.91120e-04 DD step 21565999 load imb.: force 18.0% Step Time Lambda 21566000 431320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17616e+03 1.20933e+04 2.83077e+01 5.03532e+01 -9.11073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42951e+04 -1.52226e+04 -1.25277e+05 3.10775e+04 -9.41994e+04 Temperature Pressure (bar) Constr. rmsd 2.97271e+02 -5.31960e+01 1.90918e-04 DD step 21566499 load imb.: force 22.9% Step Time Lambda 21566500 431330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92934e+03 1.22042e+04 2.55332e+01 6.25526e+01 -9.05729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48316e+04 -1.53282e+04 -1.25511e+05 3.12022e+04 -9.43089e+04 Temperature Pressure (bar) Constr. rmsd 2.98465e+02 -4.06160e+01 2.00659e-04 DD step 21566999 load imb.: force 19.3% Step Time Lambda 21567000 431340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09984e+03 1.21675e+04 3.39294e+01 5.96047e+01 -9.12675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48610e+04 -1.52848e+04 -1.26052e+05 3.12629e+04 -9.47895e+04 Temperature Pressure (bar) Constr. rmsd 2.99045e+02 6.53451e+01 1.91649e-04 DD step 21567499 load imb.: force 18.5% Step Time Lambda 21567500 431350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17232e+03 1.24227e+04 3.73857e+01 4.81567e+01 -9.08896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48860e+04 -1.53873e+04 -1.25482e+05 3.16420e+04 -9.38404e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 4.71715e+01 1.97807e-04 DD step 21567999 load imb.: force 24.1% Step Time Lambda 21568000 431360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10227e+03 1.24404e+04 1.83493e+01 5.63980e+01 -9.12791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51409e+04 -1.53506e+04 -1.26153e+05 3.15416e+04 -9.46116e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 -1.12105e+02 1.95088e-04 DD step 21568499 load imb.: force 21.0% Step Time Lambda 21568500 431370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10425e+03 1.21775e+04 4.06200e+01 6.90026e+01 -9.06406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46397e+04 -1.51781e+04 -1.25067e+05 3.13022e+04 -9.37650e+04 Temperature Pressure (bar) Constr. rmsd 2.99420e+02 -1.10840e+02 1.99808e-04 DD step 21568999 load imb.: force 19.9% Step Time Lambda 21569000 431380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08847e+03 1.23379e+04 2.17066e+01 7.45140e+01 -9.14986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42295e+04 -1.53175e+04 -1.25523e+05 3.10141e+04 -9.45089e+04 Temperature Pressure (bar) Constr. rmsd 2.96665e+02 -5.58659e+01 1.98262e-04 DD step 21569499 load imb.: force 20.6% Step Time Lambda 21569500 431390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05208e+03 1.21603e+04 4.51819e+01 4.78374e+01 -9.13220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49046e+04 -1.51632e+04 -1.26084e+05 3.15742e+04 -9.45102e+04 Temperature Pressure (bar) Constr. rmsd 3.02023e+02 2.14685e+01 1.88480e-04 DD step 21569999 load imb.: force 21.6% Step Time Lambda 21570000 431400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28773e+03 1.24107e+04 4.67916e+01 6.46771e+01 -9.16876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53199e+04 -1.54083e+04 -1.26606e+05 3.16013e+04 -9.50047e+04 Temperature Pressure (bar) Constr. rmsd 3.02282e+02 1.66664e+01 2.07522e-04 DD step 21570499 load imb.: force 18.0% Step Time Lambda 21570500 431410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18698e+03 1.22795e+04 3.45147e+01 7.00275e+01 -9.13977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47393e+04 -1.52601e+04 -1.25826e+05 3.15534e+04 -9.42726e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 2.74790e+01 2.01081e-04 DD step 21570999 load imb.: force 18.5% Step Time Lambda 21571000 431420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85738e+03 1.23204e+04 3.65190e+01 6.63155e+01 -9.13364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57148e+04 -1.51931e+04 -1.26964e+05 3.15007e+04 -9.54631e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 8.34072e+01 1.94409e-04 DD step 21571499 load imb.: force 17.0% Step Time Lambda 21571500 431430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03634e+03 1.21899e+04 3.76532e+01 5.73847e+01 -9.13392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51613e+04 -1.52089e+04 -1.26388e+05 3.14079e+04 -9.49802e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 -3.76164e+00 2.02655e-04 DD step 21571999 load imb.: force 18.8% Step Time Lambda 21572000 431440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23997e+03 1.23951e+04 3.23192e+01 5.50781e+01 -9.14234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49165e+04 -1.53519e+04 -1.25969e+05 3.13041e+04 -9.46652e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 4.33929e+01 1.92600e-04 DD step 21572499 load imb.: force 18.4% Step Time Lambda 21572500 431450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09935e+03 1.21248e+04 5.05270e+01 4.20411e+01 -9.07393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49364e+04 -1.52310e+04 -1.25590e+05 3.12668e+04 -9.43231e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 -2.13872e+01 1.98104e-04 DD step 21572999 load imb.: force 19.9% Step Time Lambda 21573000 431460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89502e+03 1.21691e+04 2.96611e+01 6.41684e+01 -9.09363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45506e+04 -1.51890e+04 -1.25518e+05 3.14895e+04 -9.40284e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 -1.66901e+02 1.95934e-04 DD step 21573499 load imb.: force 17.4% Step Time Lambda 21573500 431470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17922e+03 1.20945e+04 3.27319e+01 7.57344e+01 -9.12548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46689e+04 -1.52724e+04 -1.25814e+05 3.13008e+04 -9.45132e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 1.16178e+02 1.93089e-04 DD step 21573999 load imb.: force 22.7% Step Time Lambda 21574000 431480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14677e+03 1.23266e+04 3.89425e+01 6.76138e+01 -9.07119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50557e+04 -1.51268e+04 -1.25314e+05 3.11712e+04 -9.41432e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 1.07155e+02 2.12202e-04 DD step 21574499 load imb.: force 17.2% Step Time Lambda 21574500 431490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00651e+03 1.24041e+04 3.11655e+01 7.97383e+01 -9.02674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46964e+04 -1.52641e+04 -1.24706e+05 3.16986e+04 -9.30079e+04 Temperature Pressure (bar) Constr. rmsd 3.03212e+02 1.44432e+01 1.88755e-04 DD step 21574999 load imb.: force 18.8% Step Time Lambda 21575000 431500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09417e+03 1.23413e+04 3.16057e+01 6.15292e+01 -9.11045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51209e+04 -1.52489e+04 -1.25946e+05 3.17618e+04 -9.41839e+04 Temperature Pressure (bar) Constr. rmsd 3.03817e+02 4.56761e+00 2.21535e-04 DD step 21575499 load imb.: force 19.6% Step Time Lambda 21575500 431510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19632e+03 1.20756e+04 2.67078e+01 4.80755e+01 -9.08512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47163e+04 -1.52650e+04 -1.25486e+05 3.12717e+04 -9.42142e+04 Temperature Pressure (bar) Constr. rmsd 2.99129e+02 6.38570e+00 1.91338e-04 DD step 21575999 load imb.: force 20.7% Step Time Lambda 21576000 431520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19370e+03 1.22516e+04 5.55631e+01 6.42367e+01 -9.15419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50315e+04 -1.54475e+04 -1.26456e+05 3.09467e+04 -9.55091e+04 Temperature Pressure (bar) Constr. rmsd 2.96020e+02 -1.64831e+01 2.16302e-04 DD step 21576499 load imb.: force 20.1% Step Time Lambda 21576500 431530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08527e+03 1.23107e+04 2.85725e+01 7.37879e+01 -9.12784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52501e+04 -1.52036e+04 -1.26234e+05 3.10895e+04 -9.51443e+04 Temperature Pressure (bar) Constr. rmsd 2.97386e+02 -8.35447e+00 2.08295e-04 DD step 21576999 load imb.: force 21.8% Step Time Lambda 21577000 431540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90673e+03 1.21461e+04 2.17878e+01 6.50912e+01 -9.11284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50010e+04 -1.52063e+04 -1.26196e+05 3.12235e+04 -9.49725e+04 Temperature Pressure (bar) Constr. rmsd 2.98668e+02 -2.54431e+01 2.07606e-04 DD step 21577499 load imb.: force 19.4% Step Time Lambda 21577500 431550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29935e+03 1.21059e+04 2.73931e+01 5.81214e+01 -9.14508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39865e+04 -1.53043e+04 -1.25251e+05 3.10902e+04 -9.41606e+04 Temperature Pressure (bar) Constr. rmsd 2.97393e+02 -4.57311e+01 1.93373e-04 DD step 21577999 load imb.: force 18.2% Step Time Lambda 21578000 431560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18919e+03 1.23347e+04 4.14935e+01 6.71717e+01 -9.08701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47900e+04 -1.52937e+04 -1.25321e+05 3.13796e+04 -9.39416e+04 Temperature Pressure (bar) Constr. rmsd 3.00161e+02 -6.03771e+00 1.93789e-04 DD step 21578499 load imb.: force 20.3% Step Time Lambda 21578500 431570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16136e+03 1.22447e+04 3.01737e+01 6.91137e+01 -9.13883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44751e+04 -1.52916e+04 -1.25650e+05 3.14142e+04 -9.42355e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 -2.48598e+01 2.02594e-04 DD step 21578999 load imb.: force 18.5% Step Time Lambda 21579000 431580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10037e+03 1.21693e+04 3.03541e+01 7.71987e+01 -9.13422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44575e+04 -1.51092e+04 -1.25532e+05 3.14692e+04 -9.40624e+04 Temperature Pressure (bar) Constr. rmsd 3.01018e+02 1.53193e+01 2.07738e-04 DD step 21579499 load imb.: force 18.1% Step Time Lambda 21579500 431590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20640e+03 1.21951e+04 2.77010e+01 6.88858e+01 -9.09721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46133e+04 -1.52877e+04 -1.25375e+05 3.13507e+04 -9.40244e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 9.63904e-01 2.02305e-04 DD step 21579999 load imb.: force 20.1% Step Time Lambda 21580000 431600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03174e+03 1.21938e+04 3.18304e+01 7.71876e+01 -9.11927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46486e+04 -1.51905e+04 -1.25697e+05 3.10673e+04 -9.46298e+04 Temperature Pressure (bar) Constr. rmsd 2.97174e+02 -1.27901e+00 1.88237e-04 DD step 21580499 load imb.: force 18.9% Step Time Lambda 21580500 431610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89250e+03 1.20271e+04 4.74204e+01 6.37313e+01 -9.10890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45899e+04 -1.50378e+04 -1.25686e+05 3.13890e+04 -9.42969e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 6.69925e+00 1.96704e-04 DD step 21580999 load imb.: force 19.8% Step Time Lambda 21581000 431620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03805e+03 1.23242e+04 5.05636e+01 7.52809e+01 -9.10309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54161e+04 -1.52614e+04 -1.26220e+05 3.11301e+04 -9.50901e+04 Temperature Pressure (bar) Constr. rmsd 2.97775e+02 7.64366e+01 1.97849e-04 DD step 21581499 load imb.: force 20.9% Step Time Lambda 21581500 431630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16972e+03 1.23757e+04 3.66885e+01 7.00545e+01 -9.11600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53804e+04 -1.53294e+04 -1.26218e+05 3.13497e+04 -9.48680e+04 Temperature Pressure (bar) Constr. rmsd 2.99875e+02 1.64954e+01 1.83019e-04 DD step 21581999 load imb.: force 19.6% Step Time Lambda 21582000 431640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88760e+03 1.22564e+04 4.40264e+01 5.24595e+01 -9.09125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44650e+04 -1.52165e+04 -1.25354e+05 3.14347e+04 -9.39188e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 -5.56935e+00 2.13429e-04 DD step 21582499 load imb.: force 19.1% Step Time Lambda 21582500 431650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29615e+03 1.22838e+04 2.18202e+01 6.84553e+01 -9.09859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46257e+04 -1.51896e+04 -1.25131e+05 3.19287e+04 -9.32023e+04 Temperature Pressure (bar) Constr. rmsd 3.05413e+02 7.16800e+01 2.05605e-04 DD step 21582999 load imb.: force 19.7% Step Time Lambda 21583000 431660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99563e+03 1.23176e+04 5.78964e+01 6.57603e+01 -9.15033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43783e+04 -1.51792e+04 -1.25624e+05 3.16385e+04 -9.39855e+04 Temperature Pressure (bar) Constr. rmsd 3.02637e+02 1.37972e+01 1.94218e-04 DD step 21583499 load imb.: force 19.3% Step Time Lambda 21583500 431670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16131e+03 1.23951e+04 4.17868e+01 7.88907e+01 -9.12216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48314e+04 -1.54492e+04 -1.25825e+05 3.10849e+04 -9.47402e+04 Temperature Pressure (bar) Constr. rmsd 2.97343e+02 -7.81015e+01 1.80059e-04 DD step 21583999 load imb.: force 19.1% Step Time Lambda 21584000 431680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23815e+03 1.21155e+04 3.56688e+01 7.07973e+01 -9.08311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49624e+04 -1.53634e+04 -1.25697e+05 3.11505e+04 -9.45463e+04 Temperature Pressure (bar) Constr. rmsd 2.97970e+02 -3.62451e+01 2.06782e-04 DD step 21584499 load imb.: force 23.1% Step Time Lambda 21584500 431690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00034e+03 1.22177e+04 4.47250e+01 5.98126e+01 -9.07467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47110e+04 -1.51338e+04 -1.25269e+05 3.11220e+04 -9.41470e+04 Temperature Pressure (bar) Constr. rmsd 2.97697e+02 4.68857e+01 1.97425e-04 DD step 21584999 load imb.: force 19.9% Step Time Lambda 21585000 431700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98202e+03 1.20364e+04 3.27598e+01 7.57432e+01 -9.09587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48627e+04 -1.51509e+04 -1.25845e+05 3.16359e+04 -9.42094e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 4.40647e+01 1.97949e-04 DD step 21585499 load imb.: force 19.1% Step Time Lambda 21585500 431710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03678e+03 1.23906e+04 3.93426e+01 6.04163e+01 -9.09042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48611e+04 -1.52916e+04 -1.25530e+05 3.09155e+04 -9.46142e+04 Temperature Pressure (bar) Constr. rmsd 2.95722e+02 -5.21443e+01 1.93904e-04 DD step 21585999 load imb.: force 18.8% Step Time Lambda 21586000 431720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03533e+03 1.23898e+04 2.91983e+01 4.36559e+01 -9.10518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52951e+04 -1.52830e+04 -1.26132e+05 3.19639e+04 -9.41680e+04 Temperature Pressure (bar) Constr. rmsd 3.05750e+02 -3.36587e+01 1.94427e-04 DD step 21586499 load imb.: force 19.6% Step Time Lambda 21586500 431730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89837e+03 1.21968e+04 4.26157e+01 5.48639e+01 -9.12072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46376e+04 -1.53035e+04 -1.25956e+05 3.14141e+04 -9.45415e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 -1.02996e+02 1.92869e-04 DD step 21586999 load imb.: force 25.2% Step Time Lambda 21587000 431740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89882e+03 1.24405e+04 5.01259e+01 6.76876e+01 -9.14804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49160e+04 -1.52739e+04 -1.26213e+05 3.10217e+04 -9.51914e+04 Temperature Pressure (bar) Constr. rmsd 2.96738e+02 -6.14284e+01 2.25685e-04 DD step 21587499 load imb.: force 19.2% Step Time Lambda 21587500 431750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97651e+03 1.20934e+04 4.16379e+01 8.05237e+01 -9.12692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44530e+04 -1.50903e+04 -1.25620e+05 3.09260e+04 -9.46945e+04 Temperature Pressure (bar) Constr. rmsd 2.95822e+02 5.91668e+00 1.98083e-04 DD step 21587999 load imb.: force 16.8% Step Time Lambda 21588000 431760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08036e+03 1.22647e+04 4.64692e+01 6.26705e+01 -9.09901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40426e+04 -1.52140e+04 -1.24793e+05 3.13408e+04 -9.34518e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 -5.68046e+01 2.01905e-04 DD step 21588499 load imb.: force 18.5% Step Time Lambda 21588500 431770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09063e+03 1.22611e+04 3.80335e+01 6.09994e+01 -9.08995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46315e+04 -1.51553e+04 -1.25236e+05 3.16513e+04 -9.35843e+04 Temperature Pressure (bar) Constr. rmsd 3.02760e+02 -1.70047e+01 2.10303e-04 DD step 21588999 load imb.: force 21.6% Step Time Lambda 21589000 431780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01419e+03 1.23959e+04 4.27112e+01 6.76239e+01 -9.09128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48122e+04 -1.52265e+04 -1.25431e+05 3.15948e+04 -9.38363e+04 Temperature Pressure (bar) Constr. rmsd 3.02220e+02 -8.63237e+01 1.98971e-04 DD step 21589499 load imb.: force 20.9% Step Time Lambda 21589500 431790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07006e+03 1.26106e+04 4.35204e+01 7.18629e+01 -9.11663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55712e+04 -1.54358e+04 -1.26377e+05 3.11330e+04 -9.52443e+04 Temperature Pressure (bar) Constr. rmsd 2.97802e+02 -3.81049e+01 1.93113e-04 DD step 21589999 load imb.: force 20.3% Step Time Lambda 21590000 431800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95071e+03 1.22333e+04 4.24762e+01 7.18361e+01 -9.15137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50760e+04 -1.50897e+04 -1.26381e+05 3.13785e+04 -9.50026e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 8.68530e+01 1.84783e-04 DD step 21590499 load imb.: force 21.0% Step Time Lambda 21590500 431810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04386e+03 1.24387e+04 2.89730e+01 5.65503e+01 -9.10169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51767e+04 -1.53552e+04 -1.25981e+05 3.16159e+04 -9.43647e+04 Temperature Pressure (bar) Constr. rmsd 3.02422e+02 4.10925e+01 1.96181e-04 DD step 21590999 load imb.: force 16.5% Step Time Lambda 21591000 431820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97818e+03 1.24751e+04 3.09454e+01 6.50365e+01 -9.05012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54040e+04 -1.52935e+04 -1.25649e+05 3.10229e+04 -9.46265e+04 Temperature Pressure (bar) Constr. rmsd 2.96749e+02 -6.40657e+01 1.97107e-04 DD step 21591499 load imb.: force 19.8% Step Time Lambda 21591500 431830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89996e+03 1.24650e+04 5.02272e+01 4.58928e+01 -9.08237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51637e+04 -1.54317e+04 -1.25958e+05 3.17048e+04 -9.42531e+04 Temperature Pressure (bar) Constr. rmsd 3.03272e+02 5.07439e+01 1.99603e-04 DD step 21591999 load imb.: force 19.9% Step Time Lambda 21592000 431840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91323e+03 1.23157e+04 5.17725e+01 4.26410e+01 -9.04481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57695e+04 -1.52983e+04 -1.26193e+05 3.17832e+04 -9.44093e+04 Temperature Pressure (bar) Constr. rmsd 3.04022e+02 1.03839e+02 2.09021e-04 DD step 21592499 load imb.: force 19.0% Step Time Lambda 21592500 431850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96801e+03 1.24307e+04 2.79258e+01 5.38435e+01 -9.10342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52875e+04 -1.54227e+04 -1.26264e+05 3.19944e+04 -9.42696e+04 Temperature Pressure (bar) Constr. rmsd 3.06042e+02 -3.85131e+01 1.96116e-04 DD step 21592999 load imb.: force 17.6% Step Time Lambda 21593000 431860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11065e+03 1.22322e+04 1.72335e+01 6.47713e+01 -9.09902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42982e+04 -1.52696e+04 -1.25133e+05 3.17308e+04 -9.34023e+04 Temperature Pressure (bar) Constr. rmsd 3.03521e+02 -3.79189e+01 2.04526e-04 DD step 21593499 load imb.: force 19.6% Step Time Lambda 21593500 431870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26790e+03 1.22851e+04 3.47288e+01 4.54263e+01 -9.12250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52702e+04 -1.52584e+04 -1.26120e+05 3.14682e+04 -9.46522e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 -1.57894e+00 1.92153e-04 DD step 21593999 load imb.: force 17.6% Step Time Lambda 21594000 431880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97792e+03 1.25688e+04 3.35867e+01 7.94111e+01 -9.07220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53272e+04 -1.53546e+04 -1.25744e+05 3.15898e+04 -9.41544e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 5.29957e+01 2.06075e-04 DD step 21594499 load imb.: force 17.4% Step Time Lambda 21594500 431890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15520e+03 1.25286e+04 3.45328e+01 7.61314e+01 -9.13201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57028e+04 -1.55235e+04 -1.26752e+05 3.15498e+04 -9.52022e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 -1.75638e+01 1.95338e-04 DD step 21594999 load imb.: force 21.4% Step Time Lambda 21595000 431900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26595e+03 1.21683e+04 2.50552e+01 7.31419e+01 -9.09225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51136e+04 -1.52605e+04 -1.25764e+05 3.14399e+04 -9.43244e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 9.01575e+00 1.84196e-04 DD step 21595499 load imb.: force 18.5% Step Time Lambda 21595500 431910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04671e+03 1.20774e+04 1.50444e+01 6.74139e+01 -9.11345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54667e+04 -1.51484e+04 -1.26543e+05 3.17273e+04 -9.48157e+04 Temperature Pressure (bar) Constr. rmsd 3.03487e+02 1.35007e+01 2.01066e-04 DD step 21595999 load imb.: force 20.5% Step Time Lambda 21596000 431920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07876e+03 1.22372e+04 4.31904e+01 6.22374e+01 -9.13976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51046e+04 -1.52830e+04 -1.26364e+05 3.14411e+04 -9.49228e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 7.31896e+00 2.00762e-04 DD step 21596499 load imb.: force 21.8% Step Time Lambda 21596500 431930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08350e+03 1.21475e+04 3.18519e+01 6.92680e+01 -9.12407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46489e+04 -1.50991e+04 -1.25657e+05 3.14100e+04 -9.42465e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 -3.22785e+01 1.95606e-04 DD step 21596999 load imb.: force 19.5% Step Time Lambda 21597000 431940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15513e+03 1.20596e+04 3.25969e+01 7.35583e+01 -9.21487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43558e+04 -1.50931e+04 -1.26277e+05 3.11937e+04 -9.50831e+04 Temperature Pressure (bar) Constr. rmsd 2.98383e+02 -3.09461e+01 1.96264e-04 DD step 21597499 load imb.: force 17.1% Step Time Lambda 21597500 431950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04494e+03 1.22843e+04 2.92172e+01 7.27583e+01 -9.10800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48727e+04 -1.52195e+04 -1.25741e+05 3.16827e+04 -9.40582e+04 Temperature Pressure (bar) Constr. rmsd 3.03060e+02 -3.06752e+01 2.09657e-04 DD step 21597999 load imb.: force 18.6% Step Time Lambda 21598000 431960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14002e+03 1.23109e+04 2.96218e+01 4.99340e+01 -9.07045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46598e+04 -1.52254e+04 -1.25059e+05 3.18762e+04 -9.31830e+04 Temperature Pressure (bar) Constr. rmsd 3.04911e+02 5.33176e+01 1.99144e-04 DD step 21598499 load imb.: force 19.2% Step Time Lambda 21598500 431970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84362e+03 1.22395e+04 3.83392e+01 6.55539e+01 -9.11335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50378e+04 -1.51315e+04 -1.26116e+05 3.15268e+04 -9.45889e+04 Temperature Pressure (bar) Constr. rmsd 3.01570e+02 3.54833e+01 2.17309e-04 DD step 21598999 load imb.: force 17.3% Step Time Lambda 21599000 431980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71457e+03 1.23823e+04 2.78953e+01 6.50125e+01 -9.11366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52313e+04 -1.52586e+04 -1.26437e+05 3.13269e+04 -9.51098e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 5.38662e+01 1.90216e-04 DD step 21599499 load imb.: force 19.5% Step Time Lambda 21599500 431990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12085e+03 1.23414e+04 3.22589e+01 7.05675e+01 -9.09971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50883e+04 -1.54449e+04 -1.25965e+05 3.15391e+04 -9.44262e+04 Temperature Pressure (bar) Constr. rmsd 3.01687e+02 4.89431e+01 1.98727e-04 DD step 21599999 load imb.: force 21.6% Step Time Lambda 21600000 432000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02092e+03 1.22043e+04 3.02905e+01 5.48233e+01 -9.07905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48742e+04 -1.51948e+04 -1.25549e+05 3.13385e+04 -9.42107e+04 Temperature Pressure (bar) Constr. rmsd 2.99768e+02 5.58676e+01 1.90175e-04 DD step 21600499 load imb.: force 18.4% Step Time Lambda 21600500 432010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11651e+03 1.22787e+04 4.46482e+01 8.16542e+01 -9.11164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47872e+04 -1.53102e+04 -1.25692e+05 3.15519e+04 -9.41404e+04 Temperature Pressure (bar) Constr. rmsd 3.01809e+02 1.00814e+02 2.05309e-04 DD step 21600999 load imb.: force 20.8% Step Time Lambda 21601000 432020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98243e+03 1.25047e+04 2.67700e+01 6.25989e+01 -9.11877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49486e+04 -1.52974e+04 -1.25857e+05 3.13913e+04 -9.44660e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 6.39571e+01 2.03070e-04 DD step 21601499 load imb.: force 18.1% Step Time Lambda 21601500 432030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15227e+03 1.20476e+04 4.12263e+01 7.58507e+01 -9.12967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47146e+04 -1.51474e+04 -1.25842e+05 3.14532e+04 -9.43885e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 -3.16812e+01 1.97696e-04 DD step 21601999 load imb.: force 19.6% Step Time Lambda 21602000 432040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93727e+03 1.23379e+04 2.43759e+01 6.17584e+01 -9.11082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44024e+04 -1.51810e+04 -1.25330e+05 3.16258e+04 -9.37045e+04 Temperature Pressure (bar) Constr. rmsd 3.02517e+02 -3.36522e+01 1.96766e-04 DD step 21602499 load imb.: force 20.5% Step Time Lambda 21602500 432050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08521e+03 1.21914e+04 2.70366e+01 7.48983e+01 -9.15008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47643e+04 -1.51819e+04 -1.26068e+05 3.16646e+04 -9.44039e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 3.24449e+01 1.96147e-04 DD step 21602999 load imb.: force 19.2% Step Time Lambda 21603000 432060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93758e+03 1.20566e+04 3.03893e+01 5.66981e+01 -9.14852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44017e+04 -1.51344e+04 -1.25940e+05 3.17262e+04 -9.42137e+04 Temperature Pressure (bar) Constr. rmsd 3.03477e+02 3.69376e+01 1.96905e-04 DD step 21603499 load imb.: force 24.6% Step Time Lambda 21603500 432070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89261e+03 1.22773e+04 4.42418e+01 6.90717e+01 -9.10172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53472e+04 -1.53141e+04 -1.26395e+05 3.13342e+04 -9.50611e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 -2.82421e+01 1.91302e-04 DD step 21603999 load imb.: force 21.3% Step Time Lambda 21604000 432080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04053e+03 1.22917e+04 4.41036e+01 6.02075e+01 -9.15000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52042e+04 -1.53184e+04 -1.26586e+05 3.10318e+04 -9.55543e+04 Temperature Pressure (bar) Constr. rmsd 2.96834e+02 3.73790e+01 1.77663e-04 DD step 21604499 load imb.: force 21.2% Step Time Lambda 21604500 432090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00626e+03 1.22566e+04 3.17399e+01 7.91745e+01 -9.10476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52971e+04 -1.53029e+04 -1.26274e+05 3.17409e+04 -9.45328e+04 Temperature Pressure (bar) Constr. rmsd 3.03617e+02 4.91817e+01 1.97997e-04 DD step 21604999 load imb.: force 20.9% Step Time Lambda 21605000 432100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05105e+03 1.22176e+04 3.76303e+01 5.57887e+01 -9.07948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51224e+04 -1.53201e+04 -1.25875e+05 3.12943e+04 -9.45809e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 -4.69778e+01 1.84486e-04 DD step 21605499 load imb.: force 20.6% Step Time Lambda 21605500 432110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09679e+03 1.23133e+04 3.65771e+01 4.56920e+01 -9.13693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46210e+04 -1.52891e+04 -1.25787e+05 3.16351e+04 -9.41521e+04 Temperature Pressure (bar) Constr. rmsd 3.02605e+02 -1.85301e+01 2.04632e-04 DD step 21605999 load imb.: force 20.9% Step Time Lambda 21606000 432120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89272e+03 1.21820e+04 4.77797e+01 5.64803e+01 -9.11362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46704e+04 -1.52393e+04 -1.25867e+05 3.14231e+04 -9.44438e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 -6.53587e+01 1.91922e-04 DD step 21606499 load imb.: force 20.9% Step Time Lambda 21606500 432130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04032e+03 1.21067e+04 1.99775e+01 5.37757e+01 -9.10526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51212e+04 -1.52941e+04 -1.26247e+05 3.11101e+04 -9.51371e+04 Temperature Pressure (bar) Constr. rmsd 2.97583e+02 7.41812e+01 2.01043e-04 DD step 21606999 load imb.: force 21.2% Step Time Lambda 21607000 432140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06026e+03 1.22832e+04 2.69284e+01 5.25123e+01 -9.11427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51609e+04 -1.53437e+04 -1.26224e+05 3.16640e+04 -9.45603e+04 Temperature Pressure (bar) Constr. rmsd 3.02882e+02 2.31423e+01 1.98040e-04 DD step 21607499 load imb.: force 19.9% Step Time Lambda 21607500 432150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05404e+03 1.22265e+04 2.89870e+01 6.01115e+01 -9.13083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51407e+04 -1.54235e+04 -1.26503e+05 3.09327e+04 -9.55701e+04 Temperature Pressure (bar) Constr. rmsd 2.95886e+02 3.77768e+01 1.90326e-04 DD step 21607999 load imb.: force 18.5% Step Time Lambda 21608000 432160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05740e+03 1.22468e+04 3.53413e+01 3.78751e+01 -9.15747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48647e+04 -1.53077e+04 -1.26370e+05 3.15159e+04 -9.48538e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 -7.53849e+00 1.85589e-04 DD step 21608499 load imb.: force 21.5% Step Time Lambda 21608500 432170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78224e+03 1.20487e+04 2.13360e+01 4.92384e+01 -9.13583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46865e+04 -1.50110e+04 -1.26154e+05 3.12418e+04 -9.49125e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 -1.12596e+02 1.83657e-04 DD step 21608999 load imb.: force 17.6% Step Time Lambda 21609000 432180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07151e+03 1.20413e+04 4.23370e+01 6.20462e+01 -9.17069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44162e+04 -1.52070e+04 -1.26113e+05 3.15426e+04 -9.45704e+04 Temperature Pressure (bar) Constr. rmsd 3.01720e+02 -7.73119e+01 2.03322e-04 DD step 21609499 load imb.: force 21.7% Step Time Lambda 21609500 432190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85140e+03 1.21474e+04 3.32410e+01 9.55275e+01 -9.12083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46450e+04 -1.50210e+04 -1.25747e+05 3.16611e+04 -9.40856e+04 Temperature Pressure (bar) Constr. rmsd 3.02854e+02 -2.39444e+01 1.96403e-04 DD step 21609999 load imb.: force 17.7% Step Time Lambda 21610000 432200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11162e+03 1.23174e+04 3.00157e+01 6.96131e+01 -9.09081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46602e+04 -1.53077e+04 -1.25347e+05 3.16450e+04 -9.37023e+04 Temperature Pressure (bar) Constr. rmsd 3.02700e+02 5.22717e+00 1.96366e-04 DD step 21610499 load imb.: force 22.4% Step Time Lambda 21610500 432210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89603e+03 1.21202e+04 3.37763e+01 6.36052e+01 -9.08771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46512e+04 -1.51963e+04 -1.25611e+05 3.19181e+04 -9.36928e+04 Temperature Pressure (bar) Constr. rmsd 3.05312e+02 1.95693e+01 2.02992e-04 DD step 21610999 load imb.: force 18.5% Step Time Lambda 21611000 432220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08219e+03 1.22614e+04 3.05206e+01 4.76476e+01 -9.15174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48788e+04 -1.54100e+04 -1.26384e+05 3.12627e+04 -9.51218e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 -2.57179e+01 1.94984e-04 DD step 21611499 load imb.: force 16.5% Step Time Lambda 21611500 432230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03573e+03 1.21400e+04 3.29425e+01 6.33859e+01 -9.15126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44349e+04 -1.51927e+04 -1.25868e+05 3.17858e+04 -9.40823e+04 Temperature Pressure (bar) Constr. rmsd 3.04046e+02 -4.78521e+01 1.95543e-04 DD step 21611999 load imb.: force 17.6% Step Time Lambda 21612000 432240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14836e+03 1.23905e+04 2.60972e+01 5.59952e+01 -9.09899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52062e+04 -1.52372e+04 -1.25812e+05 3.09765e+04 -9.48358e+04 Temperature Pressure (bar) Constr. rmsd 2.96306e+02 5.90223e+01 1.91004e-04 DD step 21612499 load imb.: force 21.7% Step Time Lambda 21612500 432250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94545e+03 1.21886e+04 3.04127e+01 5.19787e+01 -9.10445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50173e+04 -1.52882e+04 -1.26134e+05 3.19380e+04 -9.41956e+04 Temperature Pressure (bar) Constr. rmsd 3.05503e+02 6.95060e+00 1.92526e-04 DD step 21612999 load imb.: force 22.4% Step Time Lambda 21613000 432260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19048e+03 1.23576e+04 2.98008e+01 4.84879e+01 -9.13650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50718e+04 -1.53300e+04 -1.26140e+05 3.13577e+04 -9.47827e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 7.26388e-01 1.86560e-04 DD step 21613499 load imb.: force 17.2% Step Time Lambda 21613500 432270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06788e+03 1.22301e+04 3.79787e+01 6.00263e+01 -9.10449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44074e+04 -1.53025e+04 -1.25359e+05 3.11926e+04 -9.41662e+04 Temperature Pressure (bar) Constr. rmsd 2.98373e+02 -4.91486e+01 1.98289e-04 DD step 21613999 load imb.: force 20.9% Step Time Lambda 21614000 432280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07000e+03 1.22674e+04 2.72862e+01 7.01153e+01 -9.10773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54116e+04 -1.52318e+04 -1.26286e+05 3.14940e+04 -9.47919e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 -4.53289e+00 1.86586e-04 DD step 21614499 load imb.: force 17.6% Step Time Lambda 21614500 432290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16070e+03 1.22842e+04 3.91013e+01 7.74900e+01 -9.11984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48778e+04 -1.53889e+04 -1.25904e+05 3.12161e+04 -9.46874e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 2.22807e+01 1.93652e-04 DD step 21614999 load imb.: force 19.1% Step Time Lambda 21615000 432300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12891e+03 1.21177e+04 4.30700e+01 5.65348e+01 -9.10192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48476e+04 -1.52359e+04 -1.25756e+05 3.14636e+04 -9.42929e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 -3.15583e+01 2.05572e-04 DD step 21615499 load imb.: force 17.8% Step Time Lambda 21615500 432310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99205e+03 1.22259e+04 3.69869e+01 6.71817e+01 -9.14146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47447e+04 -1.53893e+04 -1.26226e+05 3.14979e+04 -9.47285e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 -5.26666e+00 2.02792e-04 DD step 21615999 load imb.: force 19.0% Step Time Lambda 21616000 432320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09440e+03 1.21477e+04 1.85197e+01 6.18293e+01 -9.10042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46583e+04 -1.52626e+04 -1.25603e+05 3.18903e+04 -9.37124e+04 Temperature Pressure (bar) Constr. rmsd 3.05046e+02 9.10009e+01 2.02104e-04 DD step 21616499 load imb.: force 18.3% Step Time Lambda 21616500 432330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09953e+03 1.20090e+04 2.74421e+01 7.51071e+01 -9.09019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50963e+04 -1.51824e+04 -1.25969e+05 3.11885e+04 -9.47809e+04 Temperature Pressure (bar) Constr. rmsd 2.98333e+02 6.47739e+01 1.91637e-04 DD step 21616999 load imb.: force 18.4% Step Time Lambda 21617000 432340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07375e+03 1.22241e+04 4.79141e+01 8.78065e+01 -9.10156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50174e+04 -1.51857e+04 -1.25785e+05 3.15064e+04 -9.42788e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 6.08439e+00 1.97657e-04 DD step 21617499 load imb.: force 18.9% Step Time Lambda 21617500 432350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10253e+03 1.21915e+04 4.60472e+01 6.10562e+01 -9.12211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41550e+04 -1.52304e+04 -1.25205e+05 3.18810e+04 -9.33244e+04 Temperature Pressure (bar) Constr. rmsd 3.04957e+02 -2.09097e+01 2.01121e-04 DD step 21617999 load imb.: force 19.2% Step Time Lambda 21618000 432360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19196e+03 1.20768e+04 3.93830e+01 8.47820e+01 -9.10223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47481e+04 -1.51752e+04 -1.25553e+05 3.11190e+04 -9.44336e+04 Temperature Pressure (bar) Constr. rmsd 2.97669e+02 4.20384e+01 2.02350e-04 DD step 21618499 load imb.: force 19.3% Step Time Lambda 21618500 432370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09375e+03 1.21427e+04 3.46139e+01 7.74839e+01 -9.10181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41388e+04 -1.52128e+04 -1.25021e+05 3.12726e+04 -9.37486e+04 Temperature Pressure (bar) Constr. rmsd 2.99138e+02 3.28625e+01 1.99482e-04 DD step 21618999 load imb.: force 21.9% Step Time Lambda 21619000 432380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19811e+03 1.24022e+04 2.24658e+01 8.46318e+01 -9.13731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49645e+04 -1.54223e+04 -1.26053e+05 3.16042e+04 -9.44484e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 -1.47344e+01 1.89649e-04 DD step 21619499 load imb.: force 18.2% Step Time Lambda 21619500 432390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87234e+03 1.23393e+04 2.45292e+01 6.13214e+01 -9.15969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54334e+04 -1.52774e+04 -1.27010e+05 3.11024e+04 -9.59078e+04 Temperature Pressure (bar) Constr. rmsd 2.97510e+02 7.24852e+01 1.91289e-04 DD step 21619999 load imb.: force 19.0% Step Time Lambda 21620000 432400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05859e+03 1.19286e+04 3.13430e+01 8.01363e+01 -9.16076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43110e+04 -1.52227e+04 -1.26043e+05 3.12035e+04 -9.48390e+04 Temperature Pressure (bar) Constr. rmsd 2.98477e+02 -4.93253e+01 2.06056e-04 DD step 21620499 load imb.: force 19.3% Step Time Lambda 21620500 432410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25248e+03 1.22689e+04 3.82454e+01 6.75139e+01 -9.15212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42768e+04 -1.54997e+04 -1.25670e+05 3.12043e+04 -9.44661e+04 Temperature Pressure (bar) Constr. rmsd 2.98484e+02 1.72223e-01 2.06961e-04 DD step 21620999 load imb.: force 20.9% Step Time Lambda 21621000 432420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11924e+03 1.24207e+04 3.33966e+01 5.41511e+01 -9.09494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47769e+04 -1.53632e+04 -1.25462e+05 3.10971e+04 -9.43649e+04 Temperature Pressure (bar) Constr. rmsd 2.97459e+02 5.10906e+01 1.89129e-04 DD step 21621499 load imb.: force 22.4% Step Time Lambda 21621500 432430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99735e+03 1.18569e+04 3.39700e+01 7.99658e+01 -9.17636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41522e+04 -1.51523e+04 -1.26100e+05 3.14850e+04 -9.46149e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 4.93547e+01 1.98076e-04 DD step 21621999 load imb.: force 19.2% Step Time Lambda 21622000 432440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11599e+03 1.23560e+04 2.24564e+01 5.07787e+01 -9.14851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49986e+04 -1.52726e+04 -1.26211e+05 3.10296e+04 -9.51814e+04 Temperature Pressure (bar) Constr. rmsd 2.96814e+02 4.40931e+01 1.95528e-04 DD step 21622499 load imb.: force 22.7% Step Time Lambda 21622500 432450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00230e+03 1.22151e+04 1.35458e+01 6.93336e+01 -9.13056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45433e+04 -1.53037e+04 -1.25852e+05 3.15047e+04 -9.43475e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 5.29410e+01 1.93630e-04 DD step 21622999 load imb.: force 21.5% Step Time Lambda 21623000 432460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07232e+03 1.19614e+04 3.31176e+01 5.62465e+01 -9.15906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41262e+04 -1.52361e+04 -1.25830e+05 3.14300e+04 -9.43997e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 -9.04813e+01 1.90194e-04 DD step 21623499 load imb.: force 18.4% Step Time Lambda 21623500 432470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11015e+03 1.22471e+04 4.34950e+01 6.64359e+01 -9.15068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49433e+04 -1.53742e+04 -1.26357e+05 3.08976e+04 -9.54595e+04 Temperature Pressure (bar) Constr. rmsd 2.95550e+02 -5.52052e+01 1.84507e-04 DD step 21623999 load imb.: force 19.0% Step Time Lambda 21624000 432480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87559e+03 1.24235e+04 3.83983e+01 6.55801e+01 -9.14629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51614e+04 -1.54518e+04 -1.26673e+05 3.08368e+04 -9.58362e+04 Temperature Pressure (bar) Constr. rmsd 2.94969e+02 2.46353e+00 1.97492e-04 DD step 21624499 load imb.: force 16.5% Step Time Lambda 21624500 432490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11184e+03 1.23069e+04 2.51650e+01 5.55790e+01 -9.13108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48101e+04 -1.53005e+04 -1.25922e+05 3.12645e+04 -9.46575e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 -5.95912e+01 1.91496e-04 DD step 21624999 load imb.: force 19.3% Step Time Lambda 21625000 432500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17111e+03 1.21139e+04 3.96040e+01 7.66021e+01 -9.14360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49884e+04 -1.53086e+04 -1.26332e+05 3.13118e+04 -9.50200e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 7.20802e+01 1.91396e-04 DD step 21625499 load imb.: force 19.9% Step Time Lambda 21625500 432510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10041e+03 1.21984e+04 5.27039e+01 7.81031e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51064e+04 -1.52783e+04 -1.25930e+05 3.16760e+04 -9.42538e+04 Temperature Pressure (bar) Constr. rmsd 3.02997e+02 -4.44256e+00 1.99202e-04 DD step 21625999 load imb.: force 17.9% Step Time Lambda 21626000 432520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04403e+03 1.21432e+04 2.22169e+01 6.06131e+01 -9.13201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44932e+04 -1.53069e+04 -1.25850e+05 3.09482e+04 -9.49018e+04 Temperature Pressure (bar) Constr. rmsd 2.96035e+02 3.58732e+01 1.89256e-04 DD step 21626499 load imb.: force 19.1% Step Time Lambda 21626500 432530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15638e+03 1.24005e+04 3.44470e+01 9.25688e+01 -9.10529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57814e+04 -1.54609e+04 -1.26611e+05 3.12306e+04 -9.53808e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 5.91223e+01 1.86252e-04 DD step 21626999 load imb.: force 18.4% Step Time Lambda 21627000 432540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00862e+03 1.23190e+04 4.03883e+01 4.97684e+01 -9.12940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45323e+04 -1.53523e+04 -1.25761e+05 3.15492e+04 -9.42117e+04 Temperature Pressure (bar) Constr. rmsd 3.01784e+02 1.17844e+01 1.91048e-04 DD step 21627499 load imb.: force 18.8% Step Time Lambda 21627500 432550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23759e+03 1.22229e+04 2.76946e+01 6.05815e+01 -9.17120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49160e+04 -1.54425e+04 -1.26522e+05 3.12532e+04 -9.52685e+04 Temperature Pressure (bar) Constr. rmsd 2.98952e+02 -7.42454e+00 1.89728e-04 DD step 21627999 load imb.: force 19.8% Step Time Lambda 21628000 432560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08155e+03 1.22439e+04 2.40611e+01 7.11746e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51924e+04 -1.53721e+04 -1.26302e+05 3.12712e+04 -9.50311e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 -5.05756e+00 1.97406e-04 DD step 21628499 load imb.: force 19.3% Step Time Lambda 21628500 432570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09997e+03 1.24014e+04 2.79547e+01 6.50255e+01 -9.16886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49631e+04 -1.53772e+04 -1.26435e+05 3.06531e+04 -9.57816e+04 Temperature Pressure (bar) Constr. rmsd 2.93212e+02 -3.58428e+01 1.82037e-04 DD step 21628999 load imb.: force 19.0% Step Time Lambda 21629000 432580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01262e+03 1.25101e+04 4.04353e+01 6.88949e+01 -9.09274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57701e+04 -1.54961e+04 -1.26562e+05 3.11297e+04 -9.54319e+04 Temperature Pressure (bar) Constr. rmsd 2.97771e+02 7.22642e+01 2.01083e-04 DD step 21629499 load imb.: force 17.4% Step Time Lambda 21629500 432590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00500e+03 1.20126e+04 2.64364e+01 6.05968e+01 -9.07097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45757e+04 -1.52145e+04 -1.25395e+05 3.16169e+04 -9.37783e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 8.79897e+01 2.03607e-04 DD step 21629999 load imb.: force 21.4% Step Time Lambda 21630000 432600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07680e+03 1.22906e+04 2.68059e+01 3.90997e+01 -9.11690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54563e+04 -1.54008e+04 -1.26593e+05 3.13332e+04 -9.52597e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 4.01464e+01 1.89155e-04 DD step 21630499 load imb.: force 16.8% Step Time Lambda 21630500 432610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11814e+03 1.22481e+04 4.66980e+01 5.21139e+01 -9.07320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52833e+04 -1.54849e+04 -1.26035e+05 3.16851e+04 -9.43501e+04 Temperature Pressure (bar) Constr. rmsd 3.03083e+02 -2.09358e+00 2.00723e-04 DD step 21630999 load imb.: force 17.7% Step Time Lambda 21631000 432620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06242e+03 1.23048e+04 4.04602e+01 4.97854e+01 -9.13490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49595e+04 -1.53173e+04 -1.26168e+05 3.11719e+04 -9.49964e+04 Temperature Pressure (bar) Constr. rmsd 2.98175e+02 -9.68442e+01 1.94814e-04 DD step 21631499 load imb.: force 19.1% Step Time Lambda 21631500 432630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23252e+03 1.23923e+04 1.63692e+01 8.23490e+01 -9.19724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51557e+04 -1.53898e+04 -1.26794e+05 3.10358e+04 -9.57585e+04 Temperature Pressure (bar) Constr. rmsd 2.96873e+02 1.17869e+00 1.95354e-04 DD step 21631999 load imb.: force 18.2% Step Time Lambda 21632000 432640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25018e+03 1.22860e+04 3.04207e+01 4.93366e+01 -9.07403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49558e+04 -1.54308e+04 -1.25511e+05 3.15013e+04 -9.40097e+04 Temperature Pressure (bar) Constr. rmsd 3.01325e+02 4.69322e+01 1.92105e-04 DD step 21632499 load imb.: force 16.2% Step Time Lambda 21632500 432650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02559e+03 1.21528e+04 3.84967e+01 5.33216e+01 -9.12289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45228e+04 -1.51933e+04 -1.25675e+05 3.15814e+04 -9.40934e+04 Temperature Pressure (bar) Constr. rmsd 3.02092e+02 5.61111e+01 1.98161e-04 DD step 21632999 load imb.: force 20.2% Step Time Lambda 21633000 432660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12517e+03 1.23460e+04 2.77849e+01 4.56700e+01 -9.06785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45039e+04 -1.52427e+04 -1.24880e+05 3.12851e+04 -9.35953e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 6.82166e+01 1.99373e-04 DD step 21633499 load imb.: force 22.2% Step Time Lambda 21633500 432670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20165e+03 1.25060e+04 3.74527e+01 8.14989e+01 -9.07778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54667e+04 -1.54344e+04 -1.25852e+05 3.13698e+04 -9.44824e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 2.44692e+01 2.03236e-04 DD step 21633999 load imb.: force 17.4% Step Time Lambda 21634000 432680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10349e+03 1.23899e+04 3.07670e+01 5.10422e+01 -9.10982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49769e+04 -1.54752e+04 -1.25975e+05 3.14840e+04 -9.44911e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 -4.82302e+01 1.97192e-04 DD step 21634499 load imb.: force 17.3% Step Time Lambda 21634500 432690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15759e+03 1.19294e+04 3.48505e+01 5.17910e+01 -9.15473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44152e+04 -1.52380e+04 -1.26027e+05 3.11636e+04 -9.48632e+04 Temperature Pressure (bar) Constr. rmsd 2.98095e+02 -1.11599e+01 2.04475e-04 DD step 21634999 load imb.: force 18.9% Step Time Lambda 21635000 432700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08965e+03 1.22764e+04 3.30975e+01 4.29459e+01 -9.16232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46357e+04 -1.53171e+04 -1.26134e+05 3.16237e+04 -9.45103e+04 Temperature Pressure (bar) Constr. rmsd 3.02496e+02 4.90009e+00 2.10837e-04 DD step 21635499 load imb.: force 19.3% Step Time Lambda 21635500 432710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00562e+03 1.20705e+04 3.40148e+01 4.32533e+01 -9.12066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43295e+04 -1.51042e+04 -1.25487e+05 3.12541e+04 -9.42328e+04 Temperature Pressure (bar) Constr. rmsd 2.98961e+02 6.76464e+01 1.96557e-04 DD step 21635999 load imb.: force 18.2% Step Time Lambda 21636000 432720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09615e+03 1.23464e+04 1.67526e+01 7.75473e+01 -9.12256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49324e+04 -1.54311e+04 -1.26052e+05 3.17099e+04 -9.43424e+04 Temperature Pressure (bar) Constr. rmsd 3.03320e+02 5.32383e+01 1.96901e-04 DD step 21636499 load imb.: force 19.1% Step Time Lambda 21636500 432730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37038e+03 1.22189e+04 3.33990e+01 5.66714e+01 -9.12799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51125e+04 -1.53490e+04 -1.26062e+05 3.10075e+04 -9.50546e+04 Temperature Pressure (bar) Constr. rmsd 2.96601e+02 2.62279e+01 1.89569e-04 Writing checkpoint, step 21636955 at Fri Nov 28 03:32:35 2014 DD step 21636999 load imb.: force 20.4% Step Time Lambda 21637000 432740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23104e+03 1.19923e+04 3.76478e+01 6.66165e+01 -9.10668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46799e+04 -1.52085e+04 -1.25628e+05 3.14854e+04 -9.41422e+04 Temperature Pressure (bar) Constr. rmsd 3.01173e+02 -1.02611e+02 2.12508e-04 DD step 21637499 load imb.: force 19.5% Step Time Lambda 21637500 432750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11650e+03 1.22180e+04 2.90930e+01 5.40391e+01 -9.14899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47578e+04 -1.53630e+04 -1.26193e+05 3.13662e+04 -9.48269e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 -5.41033e+00 2.00963e-04 DD step 21637999 load imb.: force 20.7% Step Time Lambda 21638000 432760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94043e+03 1.22506e+04 2.93822e+01 6.62236e+01 -9.11873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50326e+04 -1.52573e+04 -1.26191e+05 3.12502e+04 -9.49403e+04 Temperature Pressure (bar) Constr. rmsd 2.98924e+02 2.72908e+01 1.88942e-04 DD step 21638499 load imb.: force 18.4% Step Time Lambda 21638500 432770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05416e+03 1.21322e+04 3.53229e+01 4.87257e+01 -9.11550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53398e+04 -1.53082e+04 -1.26533e+05 3.13252e+04 -9.52073e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 -1.42505e+01 1.89285e-04 DD step 21638999 load imb.: force 20.7% Step Time Lambda 21639000 432780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86687e+03 1.22892e+04 2.66311e+01 5.12218e+01 -9.11400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48201e+04 -1.53828e+04 -1.26109e+05 3.16067e+04 -9.45023e+04 Temperature Pressure (bar) Constr. rmsd 3.02333e+02 3.67974e+01 2.03670e-04 DD step 21639499 load imb.: force 20.0% Step Time Lambda 21639500 432790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01071e+03 1.20546e+04 3.34753e+01 5.07243e+01 -9.11636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45714e+04 -1.52491e+04 -1.25835e+05 3.16710e+04 -9.41636e+04 Temperature Pressure (bar) Constr. rmsd 3.02949e+02 7.68159e+00 2.05435e-04 DD step 21639999 load imb.: force 17.3% Step Time Lambda 21640000 432800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36745e+03 1.21491e+04 4.20195e+01 6.31242e+01 -9.14410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46174e+04 -1.53222e+04 -1.25759e+05 3.12215e+04 -9.45374e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 3.03947e+01 1.89801e-04 DD step 21640499 load imb.: force 21.2% Step Time Lambda 21640500 432810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93869e+03 1.21076e+04 4.34073e+01 7.55484e+01 -9.09292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46616e+04 -1.51443e+04 -1.25570e+05 3.14762e+04 -9.40937e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 3.58706e+01 1.94418e-04 DD step 21640999 load imb.: force 20.1% Step Time Lambda 21641000 432820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12460e+03 1.22098e+04 3.52358e+01 5.83173e+01 -9.08401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49071e+04 -1.53321e+04 -1.25651e+05 3.14226e+04 -9.42287e+04 Temperature Pressure (bar) Constr. rmsd 3.00572e+02 -4.68749e+00 1.96913e-04 DD step 21641499 load imb.: force 21.1% Step Time Lambda 21641500 432830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18645e+03 1.22238e+04 5.22311e+01 6.44919e+01 -9.12441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46127e+04 -1.51678e+04 -1.25498e+05 3.12897e+04 -9.42079e+04 Temperature Pressure (bar) Constr. rmsd 2.99302e+02 6.01475e+01 2.13049e-04 DD step 21641999 load imb.: force 19.9% Step Time Lambda 21642000 432840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25752e+03 1.21877e+04 2.63165e+01 5.09850e+01 -9.14750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47409e+04 -1.53129e+04 -1.26006e+05 3.11376e+04 -9.48688e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 -4.22332e+01 1.96010e-04 DD step 21642499 load imb.: force 18.5% Step Time Lambda 21642500 432850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15595e+03 1.21248e+04 2.20521e+01 5.17359e+01 -9.12400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46350e+04 -1.53527e+04 -1.25873e+05 3.13659e+04 -9.45072e+04 Temperature Pressure (bar) Constr. rmsd 3.00030e+02 -4.33855e+01 2.05714e-04 DD step 21642999 load imb.: force 21.0% Step Time Lambda 21643000 432860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02863e+03 1.22639e+04 2.66578e+01 5.42308e+01 -9.10926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46511e+04 -1.51265e+04 -1.25497e+05 3.11788e+04 -9.43179e+04 Temperature Pressure (bar) Constr. rmsd 2.98240e+02 5.93099e+00 1.98106e-04 DD step 21643499 load imb.: force 18.7% Step Time Lambda 21643500 432870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19428e+03 1.22725e+04 2.31005e+01 6.60975e+01 -9.19139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50558e+04 -1.53562e+04 -1.26770e+05 3.20821e+04 -9.46879e+04 Temperature Pressure (bar) Constr. rmsd 3.06881e+02 2.21535e+01 2.15524e-04 DD step 21643999 load imb.: force 20.8% Step Time Lambda 21644000 432880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01086e+03 1.23278e+04 3.73248e+01 5.91094e+01 -9.16620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51471e+04 -1.52182e+04 -1.26592e+05 3.12843e+04 -9.53079e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 2.02710e+01 1.87376e-04 DD step 21644499 load imb.: force 20.2% Step Time Lambda 21644500 432890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18036e+03 1.23734e+04 3.06982e+01 5.78379e+01 -9.07295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48023e+04 -1.53885e+04 -1.25278e+05 3.14542e+04 -9.38238e+04 Temperature Pressure (bar) Constr. rmsd 3.00875e+02 -8.65274e+01 1.86711e-04 DD step 21644999 load imb.: force 20.6% Step Time Lambda 21645000 432900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02191e+03 1.20888e+04 2.37960e+01 6.54179e+01 -9.14127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46698e+04 -1.51754e+04 -1.26058e+05 3.13074e+04 -9.47507e+04 Temperature Pressure (bar) Constr. rmsd 2.99470e+02 -5.10696e+01 2.14202e-04 DD step 21645499 load imb.: force 20.5% Step Time Lambda 21645500 432910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20937e+03 1.23824e+04 2.59155e+01 5.67554e+01 -9.12626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47281e+04 -1.54024e+04 -1.25719e+05 3.13465e+04 -9.43721e+04 Temperature Pressure (bar) Constr. rmsd 2.99844e+02 2.75093e+01 2.00703e-04 DD step 21645999 load imb.: force 17.8% Step Time Lambda 21646000 432920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07410e+03 1.22798e+04 1.70040e+01 7.30577e+01 -9.09217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51386e+04 -1.52220e+04 -1.25838e+05 3.18136e+04 -9.40247e+04 Temperature Pressure (bar) Constr. rmsd 3.04313e+02 1.48941e+02 2.00123e-04 DD step 21646499 load imb.: force 17.6% Step Time Lambda 21646500 432930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09971e+03 1.20723e+04 2.96268e+01 6.50721e+01 -9.15922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39828e+04 -1.51198e+04 -1.25428e+05 3.15497e+04 -9.38784e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 -1.19899e+02 1.83028e-04 DD step 21646999 load imb.: force 21.6% Step Time Lambda 21647000 432940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02366e+03 1.23568e+04 4.22431e+01 7.16832e+01 -9.06708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53620e+04 -1.53426e+04 -1.25881e+05 3.17304e+04 -9.41505e+04 Temperature Pressure (bar) Constr. rmsd 3.03517e+02 -9.44078e+00 2.08427e-04 DD step 21647499 load imb.: force 17.9% Step Time Lambda 21647500 432950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97982e+03 1.20815e+04 4.84152e+01 7.90624e+01 -9.08652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43420e+04 -1.51196e+04 -1.25138e+05 3.12455e+04 -9.38925e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 -1.80701e+01 2.01343e-04 DD step 21647999 load imb.: force 21.3% Step Time Lambda 21648000 432960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13244e+03 1.24616e+04 4.40321e+01 6.86504e+01 -9.12770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49929e+04 -1.53118e+04 -1.25875e+05 3.16558e+04 -9.42192e+04 Temperature Pressure (bar) Constr. rmsd 3.02803e+02 2.26465e+01 2.01746e-04 DD step 21648499 load imb.: force 18.8% Step Time Lambda 21648500 432970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28861e+03 1.23624e+04 4.32841e+01 6.20218e+01 -9.16330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56239e+04 -1.53355e+04 -1.26836e+05 3.09982e+04 -9.58378e+04 Temperature Pressure (bar) Constr. rmsd 2.96513e+02 7.44411e+01 1.96966e-04 DD step 21648999 load imb.: force 20.4% Step Time Lambda 21649000 432980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12619e+03 1.23360e+04 2.64256e+01 5.51298e+01 -9.13111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48000e+04 -1.52454e+04 -1.25813e+05 3.11876e+04 -9.46252e+04 Temperature Pressure (bar) Constr. rmsd 2.98325e+02 -1.68768e+01 1.93054e-04 DD step 21649499 load imb.: force 18.5% Step Time Lambda 21649500 432990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91001e+03 1.22776e+04 4.28029e+01 6.77235e+01 -9.13574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47763e+04 -1.51727e+04 -1.26008e+05 3.14361e+04 -9.45721e+04 Temperature Pressure (bar) Constr. rmsd 3.00702e+02 3.98217e+01 2.06490e-04 DD step 21649999 load imb.: force 17.8% Step Time Lambda 21650000 433000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97286e+03 1.20852e+04 2.95174e+01 5.38939e+01 -9.13572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45726e+04 -1.51853e+04 -1.25974e+05 3.12824e+04 -9.46912e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 -6.93699e+01 1.91295e-04 DD step 21650499 load imb.: force 17.4% Step Time Lambda 21650500 433010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89381e+03 1.21684e+04 3.44662e+01 7.90739e+01 -9.10830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46158e+04 -1.51345e+04 -1.25658e+05 3.17076e+04 -9.39500e+04 Temperature Pressure (bar) Constr. rmsd 3.03299e+02 -1.11157e+00 2.06269e-04 DD step 21650999 load imb.: force 18.8% Step Time Lambda 21651000 433020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10736e+03 1.21350e+04 2.52482e+01 4.77298e+01 -9.10867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45730e+04 -1.51750e+04 -1.25519e+05 3.10906e+04 -9.44288e+04 Temperature Pressure (bar) Constr. rmsd 2.97396e+02 -1.09263e+02 1.98907e-04 DD step 21651499 load imb.: force 18.1% Step Time Lambda 21651500 433030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01603e+03 1.20780e+04 2.40492e+01 4.64190e+01 -9.14872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41246e+04 -1.51718e+04 -1.25619e+05 3.14503e+04 -9.41687e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 9.03981e+00 2.02600e-04 DD step 21651999 load imb.: force 20.8% Step Time Lambda 21652000 433040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00288e+03 1.23633e+04 2.57224e+01 6.97548e+01 -9.13762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47928e+04 -1.52813e+04 -1.25989e+05 3.07702e+04 -9.52185e+04 Temperature Pressure (bar) Constr. rmsd 2.94332e+02 1.53802e+01 1.89123e-04 DD step 21652499 load imb.: force 20.3% Step Time Lambda 21652500 433050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97811e+03 1.24707e+04 3.53686e+01 6.17794e+01 -9.12341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52731e+04 -1.55274e+04 -1.26489e+05 3.14285e+04 -9.50602e+04 Temperature Pressure (bar) Constr. rmsd 3.00629e+02 -9.07750e+01 1.91636e-04 DD step 21652999 load imb.: force 18.8% Step Time Lambda 21653000 433060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10375e+03 1.22531e+04 2.46487e+01 5.90210e+01 -9.19774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39866e+04 -1.52476e+04 -1.25771e+05 3.07076e+04 -9.50635e+04 Temperature Pressure (bar) Constr. rmsd 2.93733e+02 -3.36319e+01 1.92272e-04 DD step 21653499 load imb.: force 21.7% Step Time Lambda 21653500 433070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96581e+03 1.24351e+04 3.40411e+01 5.51690e+01 -9.12873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45596e+04 -1.53416e+04 -1.25698e+05 3.17654e+04 -9.39330e+04 Temperature Pressure (bar) Constr. rmsd 3.03851e+02 2.45221e+01 2.04848e-04 DD step 21653999 load imb.: force 19.8% Step Time Lambda 21654000 433080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20525e+03 1.21765e+04 3.24499e+01 6.38612e+01 -9.10165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55822e+04 -1.53205e+04 -1.26441e+05 3.16565e+04 -9.47846e+04 Temperature Pressure (bar) Constr. rmsd 3.02810e+02 6.83660e+01 1.89288e-04 DD step 21654499 load imb.: force 17.8% Step Time Lambda 21654500 433090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98243e+03 1.21984e+04 4.23912e+01 7.22302e+01 -9.09564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47185e+04 -1.52348e+04 -1.25614e+05 3.14403e+04 -9.41741e+04 Temperature Pressure (bar) Constr. rmsd 3.00742e+02 1.05321e+02 1.88282e-04 DD step 21654999 load imb.: force 18.6% Step Time Lambda 21655000 433100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30360e+03 1.21938e+04 2.49021e+01 5.42434e+01 -9.11784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45829e+04 -1.53929e+04 -1.25578e+05 3.12255e+04 -9.43522e+04 Temperature Pressure (bar) Constr. rmsd 2.98687e+02 4.20791e+01 1.95463e-04 DD step 21655499 load imb.: force 22.4% Step Time Lambda 21655500 433110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00931e+03 1.21106e+04 3.48822e+01 1.08412e+02 -9.15442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44146e+04 -1.51981e+04 -1.25894e+05 3.10146e+04 -9.48791e+04 Temperature Pressure (bar) Constr. rmsd 2.96670e+02 -5.01983e+01 2.01900e-04 DD step 21655999 load imb.: force 19.3% Step Time Lambda 21656000 433120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09656e+03 1.20165e+04 3.95364e+01 7.88146e+01 -9.15837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43785e+04 -1.53752e+04 -1.26106e+05 3.16273e+04 -9.44788e+04 Temperature Pressure (bar) Constr. rmsd 3.02530e+02 5.55853e+01 2.06902e-04 DD step 21656499 load imb.: force 19.8% Step Time Lambda 21656500 433130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08852e+03 1.20194e+04 2.77483e+01 5.99703e+01 -9.11624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37973e+04 -1.51357e+04 -1.24900e+05 3.11554e+04 -9.37444e+04 Temperature Pressure (bar) Constr. rmsd 2.98017e+02 8.09841e+01 1.91829e-04 DD step 21656999 load imb.: force 19.3% Step Time Lambda 21657000 433140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75198e+03 1.23102e+04 3.33115e+01 5.82088e+01 -9.06983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47003e+04 -1.52258e+04 -1.25471e+05 3.07644e+04 -9.47063e+04 Temperature Pressure (bar) Constr. rmsd 2.94277e+02 -1.30126e+01 1.85425e-04 DD step 21657499 load imb.: force 22.1% Step Time Lambda 21657500 433150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91858e+03 1.24264e+04 3.20432e+01 5.56813e+01 -9.15689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52753e+04 -1.52040e+04 -1.26616e+05 3.13545e+04 -9.52611e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 -8.20832e+01 1.93512e-04 DD step 21657999 load imb.: force 19.5% Step Time Lambda 21658000 433160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00055e+03 1.22757e+04 2.58535e+01 6.30626e+01 -9.14457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43907e+04 -1.53084e+04 -1.25780e+05 3.18599e+04 -9.39198e+04 Temperature Pressure (bar) Constr. rmsd 3.04756e+02 -2.50563e+01 2.00826e-04 DD step 21658499 load imb.: force 20.3% Step Time Lambda 21658500 433170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12390e+03 1.23507e+04 3.33624e+01 5.99812e+01 -9.15416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50499e+04 -1.53129e+04 -1.26337e+05 3.12108e+04 -9.51257e+04 Temperature Pressure (bar) Constr. rmsd 2.98547e+02 4.72652e+01 2.04883e-04 DD step 21658999 load imb.: force 18.6% Step Time Lambda 21659000 433180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06188e+03 1.22501e+04 3.07588e+01 7.60848e+01 -9.10298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48138e+04 -1.52895e+04 -1.25714e+05 3.13394e+04 -9.43748e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 -4.19696e+01 1.95503e-04 DD step 21659499 load imb.: force 17.9% Step Time Lambda 21659500 433190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12845e+03 1.22657e+04 4.84094e+01 4.67049e+01 -9.13869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43308e+04 -1.51910e+04 -1.25419e+05 3.14396e+04 -9.39798e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 8.15279e+00 2.07243e-04 DD step 21659999 load imb.: force 22.3% Step Time Lambda 21660000 433200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98430e+03 1.23792e+04 4.82878e+01 6.99117e+01 -9.09412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55143e+04 -1.52453e+04 -1.26219e+05 3.08259e+04 -9.53932e+04 Temperature Pressure (bar) Constr. rmsd 2.94865e+02 6.51230e+01 1.91649e-04 DD step 21660499 load imb.: force 19.5% Step Time Lambda 21660500 433210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00598e+03 1.22386e+04 3.16397e+01 7.71713e+01 -9.08108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47956e+04 -1.52255e+04 -1.25479e+05 3.18595e+04 -9.36191e+04 Temperature Pressure (bar) Constr. rmsd 3.04752e+02 2.59062e+01 2.03488e-04 DD step 21660999 load imb.: force 20.1% Step Time Lambda 21661000 433220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20715e+03 1.22005e+04 2.88945e+01 5.68794e+01 -9.17552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47450e+04 -1.52650e+04 -1.26272e+05 3.13133e+04 -9.49584e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 -5.95007e+01 2.01738e-04 DD step 21661499 load imb.: force 18.9% Step Time Lambda 21661500 433230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89253e+03 1.22111e+04 1.69073e+01 5.12099e+01 -9.08042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55350e+04 -1.52707e+04 -1.26438e+05 3.14058e+04 -9.50323e+04 Temperature Pressure (bar) Constr. rmsd 3.00412e+02 6.93061e+01 2.07114e-04 DD step 21661999 load imb.: force 22.1% Step Time Lambda 21662000 433240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23469e+03 1.23128e+04 4.30439e+01 9.14811e+01 -9.12673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53172e+04 -1.53062e+04 -1.26209e+05 3.15508e+04 -9.46578e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 1.61032e+01 1.87231e-04 DD step 21662499 load imb.: force 18.4% Step Time Lambda 21662500 433250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94445e+03 1.23361e+04 2.45070e+01 6.33086e+01 -9.13057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47472e+04 -1.53607e+04 -1.26045e+05 3.15669e+04 -9.44784e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 -4.97709e+01 1.96417e-04 DD step 21662999 load imb.: force 21.3% Step Time Lambda 21663000 433260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19779e+03 1.23514e+04 5.45860e+01 6.48402e+01 -9.10583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49780e+04 -1.52877e+04 -1.25655e+05 3.09416e+04 -9.47139e+04 Temperature Pressure (bar) Constr. rmsd 2.95971e+02 -3.47997e+01 1.84402e-04 DD step 21663499 load imb.: force 18.0% Step Time Lambda 21663500 433270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07198e+03 1.23001e+04 3.33063e+01 5.93236e+01 -9.12252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48426e+04 -1.52475e+04 -1.25851e+05 3.15870e+04 -9.42636e+04 Temperature Pressure (bar) Constr. rmsd 3.02145e+02 -6.32047e+01 1.95283e-04 DD step 21663999 load imb.: force 17.1% Step Time Lambda 21664000 433280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17379e+03 1.22956e+04 2.47415e+01 5.48089e+01 -9.08003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46689e+04 -1.52345e+04 -1.25155e+05 3.07816e+04 -9.43731e+04 Temperature Pressure (bar) Constr. rmsd 2.94441e+02 -1.81369e+01 1.86556e-04 DD step 21664499 load imb.: force 22.4% Step Time Lambda 21664500 433290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87120e+03 1.22142e+04 2.24473e+01 6.57842e+01 -9.16819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42914e+04 -1.50675e+04 -1.25867e+05 3.15095e+04 -9.43577e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 -8.25129e+01 1.88688e-04 DD step 21664999 load imb.: force 22.0% Step Time Lambda 21665000 433300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16265e+03 1.22819e+04 3.68312e+01 5.05193e+01 -9.07635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56546e+04 -1.52790e+04 -1.26165e+05 3.14124e+04 -9.47528e+04 Temperature Pressure (bar) Constr. rmsd 3.00475e+02 1.47255e+02 2.09860e-04 DD step 21665499 load imb.: force 21.7% Step Time Lambda 21665500 433310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87182e+03 1.21351e+04 4.29489e+01 6.78064e+01 -9.07373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47837e+04 -1.52576e+04 -1.25661e+05 3.14760e+04 -9.41849e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 7.58699e+00 1.92747e-04 DD step 21665999 load imb.: force 18.8% Step Time Lambda 21666000 433320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07532e+03 1.24319e+04 1.41604e+01 5.94351e+01 -9.08508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55899e+04 -1.55051e+04 -1.26365e+05 3.10865e+04 -9.52784e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 -4.08520e+01 1.92111e-04 DD step 21666499 load imb.: force 21.4% Step Time Lambda 21666500 433330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89621e+03 1.22710e+04 3.99300e+01 7.47593e+01 -9.11325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50138e+04 -1.52094e+04 -1.26074e+05 3.16578e+04 -9.44160e+04 Temperature Pressure (bar) Constr. rmsd 3.02822e+02 -7.40416e+01 1.92436e-04 DD step 21666999 load imb.: force 20.8% Step Time Lambda 21667000 433340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12133e+03 1.21684e+04 2.89458e+01 4.89273e+01 -9.14750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50561e+04 -1.53104e+04 -1.26474e+05 3.12156e+04 -9.52582e+04 Temperature Pressure (bar) Constr. rmsd 2.98592e+02 -4.64303e+00 1.98329e-04 DD step 21667499 load imb.: force 17.8% Step Time Lambda 21667500 433350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09173e+03 1.22977e+04 3.08616e+01 5.57636e+01 -9.09470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51828e+04 -1.54108e+04 -1.26065e+05 3.17266e+04 -9.43379e+04 Temperature Pressure (bar) Constr. rmsd 3.03480e+02 5.35107e+01 2.03245e-04 DD step 21667999 load imb.: force 19.5% Step Time Lambda 21668000 433360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23020e+03 1.23344e+04 2.58515e+01 6.45959e+01 -9.14981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52743e+04 -1.52610e+04 -1.26378e+05 3.12290e+04 -9.51495e+04 Temperature Pressure (bar) Constr. rmsd 2.98721e+02 1.12328e+01 1.96968e-04 DD step 21668499 load imb.: force 22.1% Step Time Lambda 21668500 433370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24022e+03 1.21972e+04 3.13709e+01 4.41530e+01 -9.14760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46849e+04 -1.51443e+04 -1.25792e+05 3.13887e+04 -9.44036e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 1.22397e+01 1.86580e-04 DD step 21668999 load imb.: force 19.5% Step Time Lambda 21669000 433380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73886e+03 1.22965e+04 3.05675e+01 5.94716e+01 -9.15770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43218e+04 -1.51411e+04 -1.25914e+05 3.14406e+04 -9.44739e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -8.02425e+01 1.93316e-04 DD step 21669499 load imb.: force 20.4% Step Time Lambda 21669500 433390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12105e+03 1.23252e+04 3.33863e+01 6.18480e+01 -9.15702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46147e+04 -1.52299e+04 -1.25873e+05 3.16687e+04 -9.42046e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 -3.39127e+01 2.03339e-04 DD step 21669999 load imb.: force 21.6% Step Time Lambda 21670000 433400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21350e+03 1.21368e+04 4.71064e+01 6.89436e+01 -9.15033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45927e+04 -1.52222e+04 -1.25852e+05 3.16897e+04 -9.41622e+04 Temperature Pressure (bar) Constr. rmsd 3.03127e+02 3.81446e+01 2.01452e-04 DD step 21670499 load imb.: force 24.0% Step Time Lambda 21670500 433410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92354e+03 1.24571e+04 3.33977e+01 4.27845e+01 -9.12390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56402e+04 -1.52996e+04 -1.26722e+05 3.13018e+04 -9.54201e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 5.59457e+01 2.03141e-04 DD step 21670999 load imb.: force 19.7% Step Time Lambda 21671000 433420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85158e+03 1.20884e+04 3.13738e+01 5.15912e+01 -9.10611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45850e+04 -1.50605e+04 -1.25684e+05 3.13297e+04 -9.43539e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 1.89318e+00 2.02111e-04 DD step 21671499 load imb.: force 21.9% Step Time Lambda 21671500 433430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22662e+03 1.22079e+04 3.47323e+01 5.52914e+01 -9.11138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47703e+04 -1.52165e+04 -1.25576e+05 3.14648e+04 -9.41113e+04 Temperature Pressure (bar) Constr. rmsd 3.00976e+02 -4.44597e+01 2.09594e-04 DD step 21671999 load imb.: force 20.5% Step Time Lambda 21672000 433440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01465e+03 1.22092e+04 2.43454e+01 6.01239e+01 -9.15268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43204e+04 -1.50977e+04 -1.25637e+05 3.18251e+04 -9.38116e+04 Temperature Pressure (bar) Constr. rmsd 3.04422e+02 -9.36101e+01 2.03192e-04 DD step 21672499 load imb.: force 26.6% Step Time Lambda 21672500 433450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25959e+03 1.24063e+04 4.78435e+01 5.24265e+01 -9.20181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46771e+04 -1.54280e+04 -1.26357e+05 3.14519e+04 -9.49051e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 4.64674e+01 1.93938e-04 DD step 21672999 load imb.: force 18.2% Step Time Lambda 21673000 433460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04549e+03 1.23705e+04 3.53907e+01 6.57538e+01 -9.08888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50772e+04 -1.53246e+04 -1.25774e+05 3.10706e+04 -9.47029e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 1.15051e+02 1.86902e-04 DD step 21673499 load imb.: force 18.1% Step Time Lambda 21673500 433470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01815e+03 1.24226e+04 4.07642e+01 5.36508e+01 -9.08694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49234e+04 -1.52929e+04 -1.25551e+05 3.13350e+04 -9.42156e+04 Temperature Pressure (bar) Constr. rmsd 2.99735e+02 2.41259e+01 1.89154e-04 DD step 21673999 load imb.: force 21.2% Step Time Lambda 21674000 433480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11198e+03 1.21820e+04 5.54088e+01 6.36077e+01 -9.15365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44115e+04 -1.52094e+04 -1.25744e+05 3.11152e+04 -9.46293e+04 Temperature Pressure (bar) Constr. rmsd 2.97632e+02 -2.15706e+01 2.00008e-04 DD step 21674499 load imb.: force 18.9% Step Time Lambda 21674500 433490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12943e+03 1.21441e+04 3.77046e+01 5.67852e+01 -9.10426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42806e+04 -1.52749e+04 -1.25230e+05 3.10114e+04 -9.42188e+04 Temperature Pressure (bar) Constr. rmsd 2.96639e+02 6.10773e+01 1.82206e-04 DD step 21674999 load imb.: force 18.7% Step Time Lambda 21675000 433500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11995e+03 1.23715e+04 4.17462e+01 5.46601e+01 -9.10123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53011e+04 -1.52562e+04 -1.25982e+05 3.11492e+04 -9.48326e+04 Temperature Pressure (bar) Constr. rmsd 2.97957e+02 5.99450e+00 1.85889e-04 DD step 21675499 load imb.: force 18.2% Step Time Lambda 21675500 433510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86054e+03 1.23184e+04 3.45769e+01 5.20040e+01 -9.10230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47123e+04 -1.51804e+04 -1.25650e+05 3.14458e+04 -9.42043e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 -1.31532e+01 2.02414e-04 DD step 21675999 load imb.: force 20.4% Step Time Lambda 21676000 433520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10003e+03 1.22838e+04 3.61224e+01 7.04065e+01 -9.13412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49416e+04 -1.51970e+04 -1.25989e+05 3.19459e+04 -9.40435e+04 Temperature Pressure (bar) Constr. rmsd 3.05578e+02 -1.08419e+01 2.11795e-04 DD step 21676499 load imb.: force 20.1% Step Time Lambda 21676500 433530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93116e+03 1.22852e+04 4.10770e+01 6.09000e+01 -9.15274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43361e+04 -1.52381e+04 -1.25783e+05 3.13427e+04 -9.44405e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 -2.85041e+01 1.94686e-04 DD step 21676999 load imb.: force 19.3% Step Time Lambda 21677000 433540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94568e+03 1.21845e+04 4.19992e+01 5.84561e+01 -9.17146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55177e+04 -1.52149e+04 -1.27217e+05 3.12628e+04 -9.59537e+04 Temperature Pressure (bar) Constr. rmsd 2.99044e+02 8.57289e+01 1.89335e-04 DD step 21677499 load imb.: force 21.3% Step Time Lambda 21677500 433550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11065e+03 1.20426e+04 4.96061e+01 4.91952e+01 -9.14086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45460e+04 -1.52450e+04 -1.25948e+05 3.11167e+04 -9.48308e+04 Temperature Pressure (bar) Constr. rmsd 2.97646e+02 4.60966e+01 1.99442e-04 DD step 21677999 load imb.: force 18.3% Step Time Lambda 21678000 433560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29906e+03 1.21548e+04 2.74640e+01 6.86338e+01 -9.18157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48567e+04 -1.53163e+04 -1.26439e+05 3.12092e+04 -9.52296e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 2.37535e+01 1.96401e-04 DD step 21678499 load imb.: force 18.7% Step Time Lambda 21678500 433570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92204e+03 1.21777e+04 3.44530e+01 6.33378e+01 -9.12691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46458e+04 -1.51355e+04 -1.25853e+05 3.15086e+04 -9.43444e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 1.66876e+01 2.01432e-04 DD step 21678999 load imb.: force 19.0% Step Time Lambda 21679000 433580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11271e+03 1.21509e+04 5.10797e+01 6.50547e+01 -9.09992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47817e+04 -1.51980e+04 -1.25599e+05 3.11238e+04 -9.44754e+04 Temperature Pressure (bar) Constr. rmsd 2.97714e+02 -3.15045e+01 1.91544e-04 DD step 21679499 load imb.: force 17.9% Step Time Lambda 21679500 433590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15808e+03 1.22826e+04 4.22941e+01 6.08633e+01 -9.16687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50689e+04 -1.53640e+04 -1.26558e+05 3.13986e+04 -9.51591e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 2.83263e+01 2.04150e-04 DD step 21679999 load imb.: force 19.5% Step Time Lambda 21680000 433600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98698e+03 1.23971e+04 3.58725e+01 6.80841e+01 -9.14364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47111e+04 -1.52292e+04 -1.25889e+05 3.11544e+04 -9.47343e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 -4.98100e+01 2.00732e-04 DD step 21680499 load imb.: force 18.7% Step Time Lambda 21680500 433610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15673e+03 1.22442e+04 2.13535e+01 7.29213e+01 -9.11379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48256e+04 -1.52551e+04 -1.25723e+05 3.05972e+04 -9.51262e+04 Temperature Pressure (bar) Constr. rmsd 2.92677e+02 -6.60819e+01 1.87432e-04 DD step 21680999 load imb.: force 18.2% Step Time Lambda 21681000 433620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30605e+03 1.22267e+04 3.20198e+01 8.75176e+01 -9.15601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51827e+04 -1.54367e+04 -1.26527e+05 3.09416e+04 -9.55856e+04 Temperature Pressure (bar) Constr. rmsd 2.95972e+02 -4.20993e+01 1.86543e-04 DD step 21681499 load imb.: force 17.9% Step Time Lambda 21681500 433630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17684e+03 1.22816e+04 3.05037e+01 6.33764e+01 -9.19440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52569e+04 -1.52540e+04 -1.26903e+05 3.12588e+04 -9.56437e+04 Temperature Pressure (bar) Constr. rmsd 2.99006e+02 -1.11386e+01 1.95733e-04 DD step 21681999 load imb.: force 18.8% Step Time Lambda 21682000 433640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01393e+03 1.21058e+04 3.28510e+01 7.18157e+01 -9.12969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47120e+04 -1.52724e+04 -1.26057e+05 3.16976e+04 -9.43593e+04 Temperature Pressure (bar) Constr. rmsd 3.03203e+02 -6.10625e+01 2.15255e-04 DD step 21682499 load imb.: force 20.7% Step Time Lambda 21682500 433650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06447e+03 1.26074e+04 2.71976e+01 7.05948e+01 -9.12432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56625e+04 -1.54838e+04 -1.26620e+05 3.17880e+04 -9.48318e+04 Temperature Pressure (bar) Constr. rmsd 3.04068e+02 -3.67529e+01 2.11723e-04 DD step 21682999 load imb.: force 17.9% Step Time Lambda 21683000 433660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96731e+03 1.23006e+04 4.43913e+01 5.65698e+01 -9.16619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44129e+04 -1.51570e+04 -1.25863e+05 3.11365e+04 -9.47264e+04 Temperature Pressure (bar) Constr. rmsd 2.97836e+02 -9.64518e+01 1.98123e-04 DD step 21683499 load imb.: force 20.3% Step Time Lambda 21683500 433670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00654e+03 1.21048e+04 4.67461e+01 7.67735e+01 -9.13500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48852e+04 -1.51504e+04 -1.26151e+05 3.17082e+04 -9.44426e+04 Temperature Pressure (bar) Constr. rmsd 3.03304e+02 8.51455e+01 2.09402e-04 DD step 21683999 load imb.: force 22.1% Step Time Lambda 21684000 433680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20526e+03 1.22161e+04 2.69176e+01 8.37997e+01 -9.11974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44973e+04 -1.52542e+04 -1.25417e+05 3.11654e+04 -9.42514e+04 Temperature Pressure (bar) Constr. rmsd 2.98113e+02 -8.50177e+00 1.86174e-04 DD step 21684499 load imb.: force 19.7% Step Time Lambda 21684500 433690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96891e+03 1.22015e+04 3.19842e+01 5.72985e+01 -9.12575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52388e+04 -1.51798e+04 -1.26416e+05 3.10534e+04 -9.53630e+04 Temperature Pressure (bar) Constr. rmsd 2.97041e+02 1.73235e+01 1.87533e-04 DD step 21684999 load imb.: force 20.9% Step Time Lambda 21685000 433700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11308e+03 1.23454e+04 3.23839e+01 6.87994e+01 -9.10248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50794e+04 -1.53005e+04 -1.25845e+05 3.20332e+04 -9.38119e+04 Temperature Pressure (bar) Constr. rmsd 3.06413e+02 1.00921e+02 2.02850e-04 DD step 21685499 load imb.: force 20.1% Step Time Lambda 21685500 433710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92157e+03 1.23140e+04 3.61496e+01 7.08106e+01 -9.12231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49084e+04 -1.52240e+04 -1.26013e+05 3.17065e+04 -9.43065e+04 Temperature Pressure (bar) Constr. rmsd 3.03288e+02 5.16014e+01 1.88937e-04 DD step 21685999 load imb.: force 18.7% Step Time Lambda 21686000 433720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12117e+03 1.22233e+04 3.50313e+01 6.40922e+01 -9.15901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44877e+04 -1.51475e+04 -1.25782e+05 3.17321e+04 -9.40496e+04 Temperature Pressure (bar) Constr. rmsd 3.03533e+02 -7.41273e+01 2.15354e-04 DD step 21686499 load imb.: force 18.4% Step Time Lambda 21686500 433730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94538e+03 1.24094e+04 2.02134e+01 5.84480e+01 -9.08847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47538e+04 -1.53440e+04 -1.25549e+05 3.15545e+04 -9.39945e+04 Temperature Pressure (bar) Constr. rmsd 3.01834e+02 -1.43440e+01 1.97592e-04 DD step 21686999 load imb.: force 19.3% Step Time Lambda 21687000 433740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82141e+03 1.25383e+04 2.65562e+01 7.03346e+01 -9.08477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53652e+04 -1.53181e+04 -1.26074e+05 3.15505e+04 -9.45239e+04 Temperature Pressure (bar) Constr. rmsd 3.01796e+02 -3.41143e+01 1.99258e-04 DD step 21687499 load imb.: force 19.9% Step Time Lambda 21687500 433750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21164e+03 1.21979e+04 3.07296e+01 4.83332e+01 -9.09653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46835e+04 -1.51636e+04 -1.25324e+05 3.17334e+04 -9.35903e+04 Temperature Pressure (bar) Constr. rmsd 3.03545e+02 5.91514e+01 1.89871e-04 DD step 21687999 load imb.: force 19.5% Step Time Lambda 21688000 433760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11043e+03 1.22955e+04 3.05208e+01 6.11758e+01 -9.11673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50386e+04 -1.54113e+04 -1.26119e+05 3.16872e+04 -9.44323e+04 Temperature Pressure (bar) Constr. rmsd 3.03103e+02 4.41802e+01 1.95267e-04 DD step 21688499 load imb.: force 18.9% Step Time Lambda 21688500 433770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80166e+03 1.22111e+04 4.11591e+01 5.08486e+01 -9.05660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45226e+04 -1.50643e+04 -1.25048e+05 3.17808e+04 -9.32673e+04 Temperature Pressure (bar) Constr. rmsd 3.03999e+02 -6.03490e+01 1.99981e-04 DD step 21688999 load imb.: force 18.5% Step Time Lambda 21689000 433780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87484e+03 1.22514e+04 5.12922e+01 7.31316e+01 -9.08254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43175e+04 -1.51053e+04 -1.24998e+05 3.13444e+04 -9.36532e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 -5.07801e+01 1.86037e-04 DD step 21689499 load imb.: force 18.1% Step Time Lambda 21689500 433790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92026e+03 1.22482e+04 3.77935e+01 5.64882e+01 -9.09071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43578e+04 -1.51170e+04 -1.25119e+05 3.09737e+04 -9.41455e+04 Temperature Pressure (bar) Constr. rmsd 2.96278e+02 2.57502e+01 2.02000e-04 DD step 21689999 load imb.: force 20.3% Step Time Lambda 21690000 433800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02003e+03 1.24126e+04 3.46562e+01 6.37831e+01 -9.06892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49443e+04 -1.53305e+04 -1.25433e+05 3.13322e+04 -9.41008e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 4.48245e+01 2.10677e-04 DD step 21690499 load imb.: force 19.6% Step Time Lambda 21690500 433810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03148e+03 1.24338e+04 2.52857e+01 6.45905e+01 -9.08444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49946e+04 -1.53540e+04 -1.25638e+05 3.18550e+04 -9.37828e+04 Temperature Pressure (bar) Constr. rmsd 3.04709e+02 -6.41245e+01 2.05337e-04 DD step 21690999 load imb.: force 18.5% Step Time Lambda 21691000 433820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07398e+03 1.22182e+04 4.08039e+01 5.27016e+01 -9.05323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45050e+04 -1.52956e+04 -1.24947e+05 3.13105e+04 -9.36367e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 4.95652e+01 1.90293e-04 DD step 21691499 load imb.: force 21.8% Step Time Lambda 21691500 433830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96544e+03 1.23976e+04 4.67168e+01 4.66112e+01 -9.13194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44550e+04 -1.51887e+04 -1.25507e+05 3.14958e+04 -9.40109e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 4.42340e+01 2.13962e-04 DD step 21691999 load imb.: force 19.5% Step Time Lambda 21692000 433840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08302e+03 1.21793e+04 3.84508e+01 6.64520e+01 -9.12662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47235e+04 -1.52093e+04 -1.25832e+05 3.13794e+04 -9.44523e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 -6.16105e+01 1.86302e-04 DD step 21692499 load imb.: force 20.6% Step Time Lambda 21692500 433850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19024e+03 1.22922e+04 3.96352e+01 7.09895e+01 -9.09073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51778e+04 -1.52236e+04 -1.25716e+05 3.14611e+04 -9.42545e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 1.30097e+01 1.92534e-04 DD step 21692999 load imb.: force 21.3% Step Time Lambda 21693000 433860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11659e+03 1.24734e+04 3.27976e+01 7.26616e+01 -9.11272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51104e+04 -1.54466e+04 -1.25989e+05 3.16208e+04 -9.43680e+04 Temperature Pressure (bar) Constr. rmsd 3.02469e+02 4.51983e+01 1.97295e-04 DD step 21693499 load imb.: force 21.8% Step Time Lambda 21693500 433870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12136e+03 1.23284e+04 2.39910e+01 7.63744e+01 -9.12124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48005e+04 -1.53040e+04 -1.25767e+05 3.11755e+04 -9.45913e+04 Temperature Pressure (bar) Constr. rmsd 2.98209e+02 -3.30089e+01 1.98240e-04 DD step 21693999 load imb.: force 22.6% Step Time Lambda 21694000 433880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33284e+03 1.22555e+04 2.44595e+01 5.39463e+01 -9.10321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52218e+04 -1.52625e+04 -1.25850e+05 3.09536e+04 -9.48961e+04 Temperature Pressure (bar) Constr. rmsd 2.96086e+02 6.60861e+01 1.94834e-04 DD step 21694499 load imb.: force 17.8% Step Time Lambda 21694500 433890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11558e+03 1.23261e+04 3.14060e+01 6.94309e+01 -9.09870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50088e+04 -1.53825e+04 -1.25836e+05 3.16691e+04 -9.41666e+04 Temperature Pressure (bar) Constr. rmsd 3.02930e+02 1.75360e+01 2.07942e-04 DD step 21694999 load imb.: force 18.7% Step Time Lambda 21695000 433900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14610e+03 1.21436e+04 4.22041e+01 4.64547e+01 -9.07660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51987e+04 -1.53022e+04 -1.25889e+05 3.14249e+04 -9.44636e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 8.54917e+01 1.99571e-04 DD step 21695499 load imb.: force 20.3% Step Time Lambda 21695500 433910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94531e+03 1.22594e+04 3.11261e+01 8.27756e+01 -9.13482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43127e+04 -1.52164e+04 -1.25559e+05 3.10212e+04 -9.45376e+04 Temperature Pressure (bar) Constr. rmsd 2.96733e+02 -5.79516e+01 1.83341e-04 DD step 21695999 load imb.: force 21.4% Step Time Lambda 21696000 433920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02768e+03 1.24667e+04 4.28168e+01 6.36676e+01 -9.16188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54139e+04 -1.53842e+04 -1.26816e+05 3.14532e+04 -9.53629e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 9.11120e+00 1.98320e-04 DD step 21696499 load imb.: force 20.5% Step Time Lambda 21696500 433930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07149e+03 1.21829e+04 2.39794e+01 4.24028e+01 -9.13186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50238e+04 -1.51599e+04 -1.26182e+05 3.16104e+04 -9.45711e+04 Temperature Pressure (bar) Constr. rmsd 3.02369e+02 4.33886e+01 1.92230e-04 DD step 21696999 load imb.: force 22.3% Step Time Lambda 21697000 433940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14139e+03 1.21074e+04 4.24321e+01 5.63574e+01 -9.16534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48115e+04 -1.52652e+04 -1.26382e+05 3.15017e+04 -9.48808e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 -4.98873e+01 1.99521e-04 DD step 21697499 load imb.: force 18.0% Step Time Lambda 21697500 433950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00440e+03 1.21543e+04 4.61837e+01 3.92619e+01 -9.18510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39823e+04 -1.50864e+04 -1.25676e+05 3.16810e+04 -9.39947e+04 Temperature Pressure (bar) Constr. rmsd 3.03044e+02 -1.39624e+01 1.89999e-04 DD step 21697999 load imb.: force 17.3% Step Time Lambda 21698000 433960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21392e+03 1.22486e+04 4.99361e+01 6.23140e+01 -9.15354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43823e+04 -1.53174e+04 -1.25660e+05 3.13385e+04 -9.43219e+04 Temperature Pressure (bar) Constr. rmsd 2.99768e+02 3.74790e+01 1.97730e-04 DD step 21698499 load imb.: force 19.4% Step Time Lambda 21698500 433970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95288e+03 1.24409e+04 4.23438e+01 4.92269e+01 -9.11430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48255e+04 -1.52828e+04 -1.25766e+05 3.15585e+04 -9.42074e+04 Temperature Pressure (bar) Constr. rmsd 3.01872e+02 4.39959e+01 1.88252e-04 DD step 21698999 load imb.: force 22.9% Step Time Lambda 21699000 433980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85346e+03 1.23134e+04 2.65299e+01 7.33667e+01 -9.13374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48526e+04 -1.52172e+04 -1.26140e+05 3.13379e+04 -9.48026e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 -1.80194e+00 1.89430e-04 DD step 21699499 load imb.: force 20.3% Step Time Lambda 21699500 433990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88700e+03 1.21219e+04 2.34158e+01 6.60932e+01 -9.12712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43890e+04 -1.50892e+04 -1.25651e+05 3.14546e+04 -9.41963e+04 Temperature Pressure (bar) Constr. rmsd 3.00879e+02 4.13979e+01 2.01902e-04 DD step 21699999 load imb.: force 19.5% Step Time Lambda 21700000 434000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97889e+03 1.21321e+04 3.99401e+01 4.90982e+01 -9.10577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49665e+04 -1.51395e+04 -1.25964e+05 3.10256e+04 -9.49379e+04 Temperature Pressure (bar) Constr. rmsd 2.96775e+02 -4.57056e+01 2.08658e-04 DD step 21700499 load imb.: force 19.5% Step Time Lambda 21700500 434010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88842e+03 1.23659e+04 3.85882e+01 6.80436e+01 -9.14423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51458e+04 -1.51741e+04 -1.26401e+05 3.12439e+04 -9.51574e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 2.66495e+00 1.84987e-04 DD step 21700999 load imb.: force 17.1% Step Time Lambda 21701000 434020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23377e+03 1.24323e+04 4.77883e+01 5.13009e+01 -9.18493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50516e+04 -1.53084e+04 -1.26444e+05 3.10580e+04 -9.53862e+04 Temperature Pressure (bar) Constr. rmsd 2.97085e+02 2.40376e+01 1.94349e-04 DD step 21701499 load imb.: force 21.0% Step Time Lambda 21701500 434030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12088e+03 1.23058e+04 1.99731e+01 7.13218e+01 -9.13256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46683e+04 -1.51931e+04 -1.25669e+05 3.13593e+04 -9.43097e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 -8.24622e+01 1.96466e-04 DD step 21701999 load imb.: force 19.7% Step Time Lambda 21702000 434040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03309e+03 1.22458e+04 3.39889e+01 4.45501e+01 -9.15761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50375e+04 -1.51470e+04 -1.26403e+05 3.11575e+04 -9.52456e+04 Temperature Pressure (bar) Constr. rmsd 2.98037e+02 -3.37130e+01 2.04296e-04 DD step 21702499 load imb.: force 15.9% Step Time Lambda 21702500 434050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99966e+03 1.21747e+04 3.81319e+01 7.44335e+01 -9.14987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48592e+04 -1.50748e+04 -1.26146e+05 3.10471e+04 -9.50987e+04 Temperature Pressure (bar) Constr. rmsd 2.96981e+02 -1.16888e+01 1.88908e-04 DD step 21702999 load imb.: force 18.2% Step Time Lambda 21703000 434060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05827e+03 1.23411e+04 4.87226e+01 7.54447e+01 -9.09215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57901e+04 -1.53568e+04 -1.26545e+05 3.15163e+04 -9.50287e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 3.87634e+01 1.99628e-04 DD step 21703499 load imb.: force 20.5% Step Time Lambda 21703500 434070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97920e+03 1.20993e+04 4.85841e+01 5.80960e+01 -9.04730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50402e+04 -1.52373e+04 -1.25565e+05 3.17322e+04 -9.38331e+04 Temperature Pressure (bar) Constr. rmsd 3.03534e+02 -3.05333e+01 2.04287e-04 DD step 21703999 load imb.: force 19.2% Step Time Lambda 21704000 434080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17581e+03 1.23806e+04 3.67821e+01 5.39721e+01 -9.07417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50833e+04 -1.53024e+04 -1.25480e+05 3.16456e+04 -9.38347e+04 Temperature Pressure (bar) Constr. rmsd 3.02705e+02 -1.33126e+01 2.03443e-04 DD step 21704499 load imb.: force 20.5% Step Time Lambda 21704500 434090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98370e+03 1.21680e+04 2.44831e+01 6.32829e+01 -9.09854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44065e+04 -1.51432e+04 -1.25296e+05 3.13875e+04 -9.39082e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -5.99224e+01 1.93851e-04 DD step 21704999 load imb.: force 18.9% Step Time Lambda 21705000 434100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91870e+03 1.21577e+04 3.80268e+01 5.81645e+01 -9.12439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46090e+04 -1.50692e+04 -1.25750e+05 3.11773e+04 -9.45722e+04 Temperature Pressure (bar) Constr. rmsd 2.98227e+02 -2.99880e+00 1.82490e-04 DD step 21705499 load imb.: force 22.1% Step Time Lambda 21705500 434110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86241e+03 1.21928e+04 2.90593e+01 6.80600e+01 -9.09460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46499e+04 -1.49729e+04 -1.25417e+05 3.11990e+04 -9.42175e+04 Temperature Pressure (bar) Constr. rmsd 2.98434e+02 -3.59612e+01 1.89874e-04 DD step 21705999 load imb.: force 18.8% Step Time Lambda 21706000 434120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04224e+03 1.21946e+04 4.19426e+01 5.49113e+01 -9.09028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48548e+04 -1.53243e+04 -1.25748e+05 3.10656e+04 -9.46826e+04 Temperature Pressure (bar) Constr. rmsd 2.97158e+02 3.94092e+01 1.81030e-04 DD step 21706499 load imb.: force 20.5% Step Time Lambda 21706500 434130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92251e+03 1.21919e+04 3.45493e+01 6.57947e+01 -9.07520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44452e+04 -1.50866e+04 -1.25069e+05 3.09915e+04 -9.40776e+04 Temperature Pressure (bar) Constr. rmsd 2.96449e+02 -2.64690e+01 1.92649e-04 DD step 21706999 load imb.: force 24.0% Step Time Lambda 21707000 434140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02066e+03 1.23615e+04 2.78665e+01 5.40394e+01 -9.12806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48553e+04 -1.51876e+04 -1.25859e+05 3.17794e+04 -9.40800e+04 Temperature Pressure (bar) Constr. rmsd 3.03986e+02 2.18678e+01 2.12570e-04 DD step 21707499 load imb.: force 19.7% Step Time Lambda 21707500 434150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03029e+03 1.22273e+04 4.43812e+01 8.60418e+01 -9.06961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48620e+04 -1.52120e+04 -1.25382e+05 3.15565e+04 -9.38255e+04 Temperature Pressure (bar) Constr. rmsd 3.01853e+02 3.26096e+01 1.86845e-04 DD step 21707999 load imb.: force 18.9% Step Time Lambda 21708000 434160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06674e+03 1.22932e+04 3.84536e+01 6.05456e+01 -9.12358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47487e+04 -1.53199e+04 -1.25845e+05 3.14993e+04 -9.43461e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 7.22990e+01 1.84910e-04 DD step 21708499 load imb.: force 19.3% Step Time Lambda 21708500 434170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14817e+03 1.21884e+04 3.12839e+01 5.11963e+01 -9.11275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52678e+04 -1.51785e+04 -1.26155e+05 3.09468e+04 -9.52080e+04 Temperature Pressure (bar) Constr. rmsd 2.96021e+02 2.46842e+01 1.96526e-04 DD step 21708999 load imb.: force 17.1% Step Time Lambda 21709000 434180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11159e+03 1.22491e+04 1.42937e+01 6.44435e+01 -9.13648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44998e+04 -1.51803e+04 -1.25606e+05 3.16410e+04 -9.39645e+04 Temperature Pressure (bar) Constr. rmsd 3.02661e+02 5.27496e-02 2.02397e-04 DD step 21709499 load imb.: force 19.6% Step Time Lambda 21709500 434190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25300e+03 1.22472e+04 2.92148e+01 6.34604e+01 -9.11016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48362e+04 -1.53073e+04 -1.25652e+05 3.14426e+04 -9.42096e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 -3.36111e+01 1.95853e-04 DD step 21709999 load imb.: force 18.1% Step Time Lambda 21710000 434200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04967e+03 1.21647e+04 3.19866e+01 7.58479e+01 -9.09050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42369e+04 -1.53427e+04 -1.25162e+05 3.12841e+04 -9.38784e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 -8.46630e+01 1.97641e-04 DD step 21710499 load imb.: force 15.8% Step Time Lambda 21710500 434210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28717e+03 1.22187e+04 2.53749e+01 8.12480e+01 -9.16500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45495e+04 -1.52835e+04 -1.25871e+05 3.08791e+04 -9.49914e+04 Temperature Pressure (bar) Constr. rmsd 2.95374e+02 -8.42596e+01 1.92697e-04 DD step 21710999 load imb.: force 20.6% Step Time Lambda 21711000 434220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97236e+03 1.22773e+04 3.77995e+01 4.74341e+01 -9.07283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50135e+04 -1.53086e+04 -1.25715e+05 3.13558e+04 -9.43596e+04 Temperature Pressure (bar) Constr. rmsd 2.99934e+02 2.51287e+01 2.00914e-04 DD step 21711499 load imb.: force 21.5% Step Time Lambda 21711500 434230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99256e+03 1.22367e+04 3.10859e+01 6.49468e+01 -9.09234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47337e+04 -1.52634e+04 -1.25595e+05 3.19485e+04 -9.36468e+04 Temperature Pressure (bar) Constr. rmsd 3.05603e+02 6.20863e+00 2.14647e-04 DD step 21711999 load imb.: force 20.5% Step Time Lambda 21712000 434240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23803e+03 1.22285e+04 3.97499e+01 7.72917e+01 -9.07889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49941e+04 -1.52416e+04 -1.25441e+05 3.11287e+04 -9.43124e+04 Temperature Pressure (bar) Constr. rmsd 2.97761e+02 -5.59837e+00 1.98843e-04 DD step 21712499 load imb.: force 22.1% Step Time Lambda 21712500 434250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06138e+03 1.22723e+04 3.79354e+01 5.61778e+01 -9.15915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46786e+04 -1.52046e+04 -1.26047e+05 3.13756e+04 -9.46713e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 7.94337e+01 1.91330e-04 DD step 21712999 load imb.: force 21.5% Step Time Lambda 21713000 434260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10367e+03 1.23862e+04 2.81285e+01 5.02654e+01 -9.08086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53621e+04 -1.53115e+04 -1.25914e+05 3.17628e+04 -9.41511e+04 Temperature Pressure (bar) Constr. rmsd 3.03827e+02 -2.70376e+01 2.03181e-04 DD step 21713499 load imb.: force 19.8% Step Time Lambda 21713500 434270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09917e+03 1.22144e+04 4.13681e+01 6.53581e+01 -9.06191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54316e+04 -1.52217e+04 -1.25852e+05 3.17637e+04 -9.40884e+04 Temperature Pressure (bar) Constr. rmsd 3.03835e+02 -4.15036e+01 2.07625e-04 DD step 21713999 load imb.: force 18.9% Step Time Lambda 21714000 434280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97871e+03 1.21893e+04 4.28563e+01 7.71038e+01 -9.05843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44098e+04 -1.51960e+04 -1.24902e+05 3.16135e+04 -9.32885e+04 Temperature Pressure (bar) Constr. rmsd 3.02399e+02 2.52012e+01 1.91638e-04 DD step 21714499 load imb.: force 22.9% Step Time Lambda 21714500 434290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11824e+03 1.20443e+04 4.00410e+01 6.54838e+01 -9.13362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43143e+04 -1.52656e+04 -1.25648e+05 3.09857e+04 -9.46624e+04 Temperature Pressure (bar) Constr. rmsd 2.96393e+02 8.17715e+01 1.95166e-04 DD step 21714999 load imb.: force 19.6% Step Time Lambda 21715000 434300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01358e+03 1.21561e+04 2.84941e+01 5.94412e+01 -9.09662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43837e+04 -1.51988e+04 -1.25291e+05 3.15935e+04 -9.36975e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 6.65014e+01 2.18461e-04 DD step 21715499 load imb.: force 19.3% Step Time Lambda 21715500 434310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04105e+03 1.21924e+04 2.96844e+01 6.86548e+01 -9.12515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48193e+04 -1.51883e+04 -1.25927e+05 3.17744e+04 -9.41529e+04 Temperature Pressure (bar) Constr. rmsd 3.03937e+02 1.17951e+01 2.00430e-04 DD step 21715999 load imb.: force 21.8% Step Time Lambda 21716000 434320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04057e+03 1.20692e+04 3.46952e+01 6.90895e+01 -9.09280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45846e+04 -1.51504e+04 -1.25449e+05 3.12007e+04 -9.42488e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 -9.51581e+01 1.91471e-04 DD step 21716499 load imb.: force 19.9% Step Time Lambda 21716500 434330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20902e+03 1.21613e+04 3.87355e+01 4.74398e+01 -9.13445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53557e+04 -1.53603e+04 -1.26604e+05 3.09422e+04 -9.56618e+04 Temperature Pressure (bar) Constr. rmsd 2.95977e+02 5.41604e+01 1.97278e-04 DD step 21716999 load imb.: force 18.4% Step Time Lambda 21717000 434340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98981e+03 1.21885e+04 3.66044e+01 6.32905e+01 -9.13988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45321e+04 -1.51401e+04 -1.25793e+05 3.12414e+04 -9.45514e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 -5.10252e+01 1.96558e-04 DD step 21717499 load imb.: force 19.7% Step Time Lambda 21717500 434350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90501e+03 1.22284e+04 4.86580e+01 6.13531e+01 -9.08271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49716e+04 -1.52811e+04 -1.25836e+05 3.23115e+04 -9.35250e+04 Temperature Pressure (bar) Constr. rmsd 3.09076e+02 9.15959e+01 2.01129e-04 DD step 21717999 load imb.: force 18.5% Step Time Lambda 21718000 434360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07606e+03 1.21994e+04 3.38512e+01 6.16260e+01 -9.10794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45978e+04 -1.52706e+04 -1.25577e+05 3.12075e+04 -9.43693e+04 Temperature Pressure (bar) Constr. rmsd 2.98515e+02 5.91579e+01 1.96742e-04 DD step 21718499 load imb.: force 18.3% Step Time Lambda 21718500 434370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01483e+03 1.22111e+04 3.59231e+01 6.25560e+01 -9.14832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43104e+04 -1.51543e+04 -1.25624e+05 3.18106e+04 -9.38129e+04 Temperature Pressure (bar) Constr. rmsd 3.04284e+02 -1.18369e+02 1.96688e-04 DD step 21718999 load imb.: force 17.4% Step Time Lambda 21719000 434380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02926e+03 1.21499e+04 3.94282e+01 6.69748e+01 -9.17088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43552e+04 -1.51901e+04 -1.25968e+05 3.12761e+04 -9.46924e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 -2.45412e+01 1.89078e-04 DD step 21719499 load imb.: force 19.1% Step Time Lambda 21719500 434390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10417e+03 1.21907e+04 2.94377e+01 8.17196e+01 -9.21390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46793e+04 -1.52249e+04 -1.26637e+05 3.11319e+04 -9.55053e+04 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 -1.12510e+01 1.82081e-04 DD step 21719999 load imb.: force 18.4% Step Time Lambda 21720000 434400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99626e+03 1.23478e+04 4.44863e+01 6.31479e+01 -9.07045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44381e+04 -1.52873e+04 -1.24978e+05 3.13052e+04 -9.36730e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 -3.47454e+01 2.03113e-04 DD step 21720499 load imb.: force 18.1% Step Time Lambda 21720500 434410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04691e+03 1.19882e+04 3.00313e+01 6.14931e+01 -9.16375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44166e+04 -1.51502e+04 -1.26078e+05 3.13778e+04 -9.46999e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 2.27631e+01 1.90996e-04 DD step 21720999 load imb.: force 19.0% Step Time Lambda 21721000 434420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92731e+03 1.21191e+04 2.24354e+01 8.47145e+01 -9.11847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48367e+04 -1.51897e+04 -1.26058e+05 3.11210e+04 -9.49365e+04 Temperature Pressure (bar) Constr. rmsd 2.97688e+02 7.23494e+01 1.89045e-04 DD step 21721499 load imb.: force 17.3% Step Time Lambda 21721500 434430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14977e+03 1.22144e+04 4.34627e+01 4.39396e+01 -9.09878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45479e+04 -1.53651e+04 -1.25449e+05 3.15134e+04 -9.39358e+04 Temperature Pressure (bar) Constr. rmsd 3.01441e+02 -1.79431e-01 2.07807e-04 DD step 21721999 load imb.: force 17.5% Step Time Lambda 21722000 434440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01343e+03 1.21314e+04 2.62296e+01 4.49679e+01 -9.11126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44925e+04 -1.51407e+04 -1.25530e+05 3.12625e+04 -9.42673e+04 Temperature Pressure (bar) Constr. rmsd 2.99041e+02 5.73521e+01 1.96940e-04 DD step 21722499 load imb.: force 18.5% Step Time Lambda 21722500 434450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32499e+03 1.25313e+04 3.64795e+01 7.08675e+01 -9.15574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54840e+04 -1.54253e+04 -1.26503e+05 3.15455e+04 -9.49576e+04 Temperature Pressure (bar) Constr. rmsd 3.01748e+02 -7.40967e+01 2.02772e-04 DD step 21722999 load imb.: force 16.8% Step Time Lambda 21723000 434460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14074e+03 1.21920e+04 4.20439e+01 5.94083e+01 -9.15057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45317e+04 -1.52281e+04 -1.25831e+05 3.15675e+04 -9.42638e+04 Temperature Pressure (bar) Constr. rmsd 3.01959e+02 -1.37457e+02 1.90732e-04 DD step 21723499 load imb.: force 18.8% Step Time Lambda 21723500 434470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12737e+03 1.24643e+04 2.67091e+01 4.74318e+01 -9.19589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48990e+04 -1.53745e+04 -1.26567e+05 3.17716e+04 -9.47949e+04 Temperature Pressure (bar) Constr. rmsd 3.03911e+02 2.97321e+01 1.95563e-04 DD step 21723999 load imb.: force 16.9% Step Time Lambda 21724000 434480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03515e+03 1.21796e+04 2.60192e+01 9.03851e+01 -9.17976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47774e+04 -1.51969e+04 -1.26441e+05 3.14737e+04 -9.49670e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 -5.37319e+01 2.00107e-04 DD step 21724499 load imb.: force 21.0% Step Time Lambda 21724500 434490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07063e+03 1.22800e+04 3.02965e+01 6.09652e+01 -9.13984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50468e+04 -1.54017e+04 -1.26405e+05 3.14017e+04 -9.50033e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 -1.97424e+00 1.92513e-04 DD step 21724999 load imb.: force 18.1% Step Time Lambda 21725000 434500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88406e+03 1.21158e+04 3.74191e+01 8.20396e+01 -9.10151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47333e+04 -1.52363e+04 -1.25865e+05 3.10082e+04 -9.48570e+04 Temperature Pressure (bar) Constr. rmsd 2.96609e+02 4.75009e+01 1.85003e-04 DD step 21725499 load imb.: force 20.9% Step Time Lambda 21725500 434510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95038e+03 1.20798e+04 2.61613e+01 6.68716e+01 -9.09097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50783e+04 -1.51658e+04 -1.26031e+05 3.13332e+04 -9.46975e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 5.91331e+01 1.82832e-04 DD step 21725999 load imb.: force 18.9% Step Time Lambda 21726000 434520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13100e+03 1.22809e+04 2.53437e+01 4.73430e+01 -9.16446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49212e+04 -1.54200e+04 -1.26501e+05 3.11406e+04 -9.53607e+04 Temperature Pressure (bar) Constr. rmsd 2.97875e+02 -5.67015e+01 1.82020e-04 DD step 21726499 load imb.: force 19.0% Step Time Lambda 21726500 434530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06799e+03 1.24949e+04 3.02241e+01 6.04247e+01 -9.17405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48585e+04 -1.53810e+04 -1.26327e+05 3.15073e+04 -9.48193e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 -6.82279e+01 1.95076e-04 DD step 21726999 load imb.: force 17.7% Step Time Lambda 21727000 434540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27288e+03 1.22848e+04 3.16636e+01 6.44737e+01 -9.12693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49295e+04 -1.53038e+04 -1.25849e+05 3.16180e+04 -9.42309e+04 Temperature Pressure (bar) Constr. rmsd 3.02441e+02 -7.53282e+00 1.98864e-04 DD step 21727499 load imb.: force 18.8% Step Time Lambda 21727500 434550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15879e+03 1.20536e+04 1.93170e+01 9.18114e+01 -9.19190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46072e+04 -1.51288e+04 -1.26332e+05 3.16897e+04 -9.46418e+04 Temperature Pressure (bar) Constr. rmsd 3.03128e+02 2.35608e+01 2.02492e-04 DD step 21727999 load imb.: force 17.7% Step Time Lambda 21728000 434560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04774e+03 1.22290e+04 3.40696e+01 7.38551e+01 -9.11245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52043e+04 -1.52909e+04 -1.26235e+05 3.14239e+04 -9.48111e+04 Temperature Pressure (bar) Constr. rmsd 3.00585e+02 -4.24262e+00 1.92298e-04 DD step 21728499 load imb.: force 20.2% Step Time Lambda 21728500 434570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97727e+03 1.22875e+04 3.51710e+01 6.32387e+01 -9.15826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44389e+04 -1.52381e+04 -1.25896e+05 3.16169e+04 -9.42795e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 -9.40960e+01 2.05087e-04 DD step 21728999 load imb.: force 16.9% Step Time Lambda 21729000 434580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98912e+03 1.24485e+04 2.42112e+01 5.75124e+01 -9.12998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49800e+04 -1.52654e+04 -1.26026e+05 3.06432e+04 -9.53827e+04 Temperature Pressure (bar) Constr. rmsd 2.93117e+02 -9.76714e+01 1.86669e-04 DD step 21729499 load imb.: force 18.3% Step Time Lambda 21729500 434590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22995e+03 1.22003e+04 2.93236e+01 6.32132e+01 -9.07466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47147e+04 -1.53220e+04 -1.25261e+05 3.14319e+04 -9.38287e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 3.32807e+01 1.88486e-04 DD step 21729999 load imb.: force 20.8% Step Time Lambda 21730000 434600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08820e+03 1.24929e+04 3.07433e+01 7.11996e+01 -9.14952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45824e+04 -1.53483e+04 -1.25743e+05 3.16900e+04 -9.40529e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 -3.71031e+01 2.02081e-04 DD step 21730499 load imb.: force 18.7% Step Time Lambda 21730500 434610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08044e+03 1.21232e+04 3.45802e+01 6.30300e+01 -9.16435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48654e+04 -1.51764e+04 -1.26384e+05 3.18046e+04 -9.45795e+04 Temperature Pressure (bar) Constr. rmsd 3.04227e+02 -7.55488e+01 2.03155e-04 DD step 21730999 load imb.: force 22.9% Step Time Lambda 21731000 434620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00755e+03 1.23141e+04 4.63101e+01 4.56849e+01 -9.12026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53549e+04 -1.54055e+04 -1.26549e+05 3.13737e+04 -9.51758e+04 Temperature Pressure (bar) Constr. rmsd 3.00105e+02 -3.07310e+01 1.91051e-04 DD step 21731499 load imb.: force 20.2% Step Time Lambda 21731500 434630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17015e+03 1.22010e+04 2.20846e+01 4.51517e+01 -9.12161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49519e+04 -1.53147e+04 -1.26044e+05 3.14615e+04 -9.45829e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 3.35199e+01 1.83884e-04 DD step 21731999 load imb.: force 20.6% Step Time Lambda 21732000 434640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12293e+03 1.24010e+04 2.26453e+01 7.21877e+01 -9.10910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56673e+04 -1.53860e+04 -1.26526e+05 3.11749e+04 -9.53507e+04 Temperature Pressure (bar) Constr. rmsd 2.98203e+02 1.27207e+02 2.09079e-04 DD step 21732499 load imb.: force 17.1% Step Time Lambda 21732500 434650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99395e+03 1.22487e+04 3.43888e+01 4.79265e+01 -9.11559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55974e+04 -1.52944e+04 -1.26723e+05 3.12736e+04 -9.54492e+04 Temperature Pressure (bar) Constr. rmsd 2.99147e+02 9.73518e+01 1.92412e-04 DD step 21732999 load imb.: force 20.0% Step Time Lambda 21733000 434660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08100e+03 1.22205e+04 2.57355e+01 4.32640e+01 -9.11742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48507e+04 -1.52926e+04 -1.25947e+05 3.11888e+04 -9.47582e+04 Temperature Pressure (bar) Constr. rmsd 2.98336e+02 1.02704e+02 1.90037e-04 DD step 21733499 load imb.: force 18.2% Step Time Lambda 21733500 434670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17075e+03 1.22181e+04 3.90530e+01 5.04849e+01 -9.11600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46918e+04 -1.52801e+04 -1.25654e+05 3.13606e+04 -9.42929e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 -9.97598e+00 1.95769e-04 DD step 21733999 load imb.: force 21.4% Step Time Lambda 21734000 434680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08990e+03 1.20660e+04 1.81767e+01 5.20419e+01 -9.12574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44961e+04 -1.53019e+04 -1.25829e+05 3.14016e+04 -9.44278e+04 Temperature Pressure (bar) Constr. rmsd 3.00371e+02 1.27312e+01 1.96296e-04 DD step 21734499 load imb.: force 20.9% Step Time Lambda 21734500 434690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92092e+03 1.21207e+04 1.29715e+01 5.07140e+01 -9.08679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40981e+04 -1.51363e+04 -1.24997e+05 3.14052e+04 -9.35917e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 7.07568e+00 1.86753e-04 DD step 21734999 load imb.: force 16.8% Step Time Lambda 21735000 434700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94563e+03 1.20248e+04 2.65986e+01 7.71409e+01 -9.09770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47745e+04 -1.52914e+04 -1.25969e+05 3.15993e+04 -9.43694e+04 Temperature Pressure (bar) Constr. rmsd 3.02263e+02 -5.14196e+01 1.96820e-04 DD step 21735499 load imb.: force 18.8% Step Time Lambda 21735500 434710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15293e+03 1.23458e+04 2.86926e+01 5.67889e+01 -9.14265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50993e+04 -1.53774e+04 -1.26319e+05 3.14818e+04 -9.48372e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 -4.97156e+01 2.04981e-04 DD step 21735999 load imb.: force 17.2% Step Time Lambda 21736000 434720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14220e+03 1.22631e+04 4.19543e+01 5.16711e+01 -9.13271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42134e+04 -1.52749e+04 -1.25316e+05 3.13835e+04 -9.39330e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 1.93686e+01 1.93061e-04 DD step 21736499 load imb.: force 18.8% Step Time Lambda 21736500 434730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13027e+03 1.21797e+04 3.21295e+01 5.62254e+01 -9.09946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53494e+04 -1.54105e+04 -1.26356e+05 3.14353e+04 -9.49209e+04 Temperature Pressure (bar) Constr. rmsd 3.00694e+02 2.87059e+01 2.10047e-04 DD step 21736999 load imb.: force 17.6% Step Time Lambda 21737000 434740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95353e+03 1.22951e+04 2.23096e+01 8.96986e+01 -9.16752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50144e+04 -1.53198e+04 -1.26649e+05 3.09551e+04 -9.56937e+04 Temperature Pressure (bar) Constr. rmsd 2.96100e+02 -1.06269e+01 2.03470e-04 DD step 21737499 load imb.: force 19.9% Step Time Lambda 21737500 434750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24070e+03 1.22662e+04 2.55840e+01 5.97044e+01 -9.15438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47371e+04 -1.53805e+04 -1.26069e+05 3.09380e+04 -9.51313e+04 Temperature Pressure (bar) Constr. rmsd 2.95937e+02 -1.49265e+01 1.93349e-04 DD step 21737999 load imb.: force 21.0% Step Time Lambda 21738000 434760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05676e+03 1.23283e+04 3.12375e+01 6.59237e+01 -9.13918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54019e+04 -1.53539e+04 -1.26665e+05 3.17208e+04 -9.49445e+04 Temperature Pressure (bar) Constr. rmsd 3.03425e+02 -5.16380e+01 2.02678e-04 DD step 21738499 load imb.: force 17.1% Step Time Lambda 21738500 434770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07330e+03 1.21857e+04 2.65211e+01 8.44275e+01 -9.08843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52243e+04 -1.52781e+04 -1.26017e+05 3.18596e+04 -9.41571e+04 Temperature Pressure (bar) Constr. rmsd 3.04753e+02 5.57216e+01 2.08531e-04 DD step 21738999 load imb.: force 18.3% Step Time Lambda 21739000 434780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93723e+03 1.24246e+04 2.71387e+01 7.75643e+01 -9.12059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46993e+04 -1.51972e+04 -1.25636e+05 3.15230e+04 -9.41130e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 2.19072e+01 2.05644e-04 DD step 21739499 load imb.: force 20.3% Step Time Lambda 21739500 434790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06201e+03 1.20857e+04 2.41247e+01 5.90740e+01 -9.16339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38051e+04 -1.50983e+04 -1.25306e+05 3.15586e+04 -9.37478e+04 Temperature Pressure (bar) Constr. rmsd 3.01874e+02 -4.85745e+01 1.97484e-04 DD step 21739999 load imb.: force 19.3% Step Time Lambda 21740000 434800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19699e+03 1.22353e+04 4.13855e+01 8.13702e+01 -9.14154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41091e+04 -1.52396e+04 -1.25209e+05 3.14340e+04 -9.37752e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 -3.12678e+01 1.95543e-04 DD step 21740499 load imb.: force 19.9% Step Time Lambda 21740500 434810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22810e+03 1.23107e+04 4.48003e+01 6.71909e+01 -9.13545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.54355e+04 -1.25809e+05 3.16614e+04 -9.41478e+04 Temperature Pressure (bar) Constr. rmsd 3.02856e+02 -6.33855e+01 1.95830e-04 DD step 21740999 load imb.: force 19.5% Step Time Lambda 21741000 434820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11884e+03 1.23905e+04 2.23516e+01 6.30650e+01 -9.12958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50322e+04 -1.52669e+04 -1.26000e+05 3.11827e+04 -9.48173e+04 Temperature Pressure (bar) Constr. rmsd 2.98278e+02 -5.36474e+00 2.02070e-04 DD step 21741499 load imb.: force 18.7% Step Time Lambda 21741500 434830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23341e+03 1.20000e+04 3.88144e+01 6.57431e+01 -9.19393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43515e+04 -1.50882e+04 -1.26041e+05 3.11141e+04 -9.49270e+04 Temperature Pressure (bar) Constr. rmsd 2.97621e+02 7.82027e+01 2.03963e-04 DD step 21741999 load imb.: force 19.8% Step Time Lambda 21742000 434840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16068e+03 1.21581e+04 4.56401e+01 6.36731e+01 -9.11843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43528e+04 -1.52320e+04 -1.25341e+05 3.15048e+04 -9.38361e+04 Temperature Pressure (bar) Constr. rmsd 3.01359e+02 -3.16536e+01 1.97767e-04 DD step 21742499 load imb.: force 20.3% Step Time Lambda 21742500 434850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97516e+03 1.22502e+04 3.17438e+01 6.60928e+01 -9.07822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46131e+04 -1.51268e+04 -1.25199e+05 3.15858e+04 -9.36131e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 7.55364e-01 2.05039e-04 DD step 21742999 load imb.: force 18.4% Step Time Lambda 21743000 434860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20012e+03 1.21474e+04 2.19060e+01 5.37122e+01 -9.07392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50440e+04 -1.51769e+04 -1.25537e+05 3.13207e+04 -9.42164e+04 Temperature Pressure (bar) Constr. rmsd 2.99597e+02 -7.26813e+01 1.93715e-04 DD step 21743499 load imb.: force 20.2% Step Time Lambda 21743500 434870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09665e+03 1.25365e+04 3.58519e+01 6.69289e+01 -9.12283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57814e+04 -1.53648e+04 -1.26639e+05 3.15430e+04 -9.50956e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 3.50898e+01 2.04376e-04 DD step 21743999 load imb.: force 20.7% Step Time Lambda 21744000 434880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24089e+03 1.22642e+04 3.68447e+01 6.96289e+01 -9.17102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45134e+04 -1.53205e+04 -1.25933e+05 3.13955e+04 -9.45370e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 5.32252e+01 2.00445e-04 DD step 21744499 load imb.: force 19.3% Step Time Lambda 21744500 434890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19922e+03 1.23000e+04 2.53549e+01 5.67081e+01 -9.15334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48517e+04 -1.55057e+04 -1.26310e+05 3.10519e+04 -9.52576e+04 Temperature Pressure (bar) Constr. rmsd 2.97027e+02 -4.75564e+01 1.93320e-04 DD step 21744999 load imb.: force 19.3% Step Time Lambda 21745000 434900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08810e+03 1.19594e+04 2.62738e+01 5.37859e+01 -9.08417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44945e+04 -1.51718e+04 -1.25380e+05 3.16992e+04 -9.36812e+04 Temperature Pressure (bar) Constr. rmsd 3.03219e+02 6.23789e+01 2.02024e-04 DD step 21745499 load imb.: force 17.9% Step Time Lambda 21745500 434910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24925e+03 1.22443e+04 3.02123e+01 7.34423e+01 -9.10033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47438e+04 -1.53953e+04 -1.25545e+05 3.12505e+04 -9.42948e+04 Temperature Pressure (bar) Constr. rmsd 2.98926e+02 -9.21424e+01 1.91623e-04 DD step 21745999 load imb.: force 19.5% Step Time Lambda 21746000 434920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18852e+03 1.20020e+04 2.60084e+01 5.12285e+01 -9.16450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43832e+04 -1.51450e+04 -1.25905e+05 3.13623e+04 -9.45432e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 1.00499e+02 2.04467e-04 DD step 21746499 load imb.: force 19.5% Step Time Lambda 21746500 434930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11730e+03 1.23666e+04 2.98926e+01 4.76955e+01 -9.10510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55585e+04 -1.52920e+04 -1.26340e+05 3.12210e+04 -9.51190e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 2.34664e+01 2.06263e-04 DD step 21746999 load imb.: force 19.9% Step Time Lambda 21747000 434940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95308e+03 1.21641e+04 3.96434e+01 6.45235e+01 -9.14807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50950e+04 -1.52342e+04 -1.26589e+05 3.13252e+04 -9.52633e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 -2.16116e+01 2.00589e-04 DD step 21747499 load imb.: force 19.9% Step Time Lambda 21747500 434950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19871e+03 1.21472e+04 2.87581e+01 6.05389e+01 -9.09519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43539e+04 -1.52106e+04 -1.25081e+05 3.08985e+04 -9.41827e+04 Temperature Pressure (bar) Constr. rmsd 2.95559e+02 -3.99417e+01 2.03828e-04 DD step 21747999 load imb.: force 19.9% Step Time Lambda 21748000 434960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11582e+03 1.21108e+04 4.86770e+01 6.87738e+01 -9.16754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46411e+04 -1.52547e+04 -1.26227e+05 3.15369e+04 -9.46903e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 2.91889e+01 1.93070e-04 DD step 21748499 load imb.: force 19.2% Step Time Lambda 21748500 434970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96837e+03 1.21958e+04 3.07671e+01 6.61845e+01 -9.09869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51011e+04 -1.52251e+04 -1.26052e+05 3.13801e+04 -9.46719e+04 Temperature Pressure (bar) Constr. rmsd 3.00166e+02 2.97401e-01 1.84514e-04 DD step 21748999 load imb.: force 18.7% Step Time Lambda 21749000 434980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98771e+03 1.22348e+04 2.79097e+01 4.93167e+01 -9.14822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48079e+04 -1.54111e+04 -1.26401e+05 3.10090e+04 -9.53925e+04 Temperature Pressure (bar) Constr. rmsd 2.96616e+02 -1.87577e+02 2.04331e-04 DD step 21749499 load imb.: force 17.8% Step Time Lambda 21749500 434990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02903e+03 1.22410e+04 3.21277e+01 6.26044e+01 -9.12080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45825e+04 -1.52833e+04 -1.25709e+05 3.18239e+04 -9.38850e+04 Temperature Pressure (bar) Constr. rmsd 3.04411e+02 4.75405e+01 1.95655e-04 DD step 21749999 load imb.: force 17.9% Step Time Lambda 21750000 435000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09590e+03 1.21854e+04 4.29595e+01 5.39003e+01 -9.14934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45663e+04 -1.51641e+04 -1.25846e+05 3.07311e+04 -9.51146e+04 Temperature Pressure (bar) Constr. rmsd 2.93958e+02 2.58474e+01 1.86195e-04 DD step 21750499 load imb.: force 23.3% Step Time Lambda 21750500 435010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16370e+03 1.24140e+04 3.05267e+01 5.91497e+01 -9.10519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53162e+04 -1.53167e+04 -1.26017e+05 3.15528e+04 -9.44646e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 7.05792e+01 1.90415e-04 DD step 21750999 load imb.: force 18.9% Step Time Lambda 21751000 435020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01374e+03 1.22543e+04 3.22320e+01 4.71355e+01 -9.15300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51473e+04 -1.52067e+04 -1.26537e+05 3.13967e+04 -9.51399e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 -7.45150e+01 1.97920e-04 DD step 21751499 load imb.: force 20.6% Step Time Lambda 21751500 435030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13562e+03 1.21407e+04 4.56790e+01 6.32012e+01 -9.16627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42437e+04 -1.51886e+04 -1.25710e+05 3.17143e+04 -9.39955e+04 Temperature Pressure (bar) Constr. rmsd 3.03362e+02 -3.22927e+01 1.98370e-04 DD step 21751999 load imb.: force 20.6% Step Time Lambda 21752000 435040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24577e+03 1.23790e+04 2.47375e+01 7.31609e+01 -9.14233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49492e+04 -1.53452e+04 -1.25995e+05 3.09403e+04 -9.50548e+04 Temperature Pressure (bar) Constr. rmsd 2.95959e+02 -4.66470e+01 1.94602e-04 DD step 21752499 load imb.: force 18.4% Step Time Lambda 21752500 435050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02216e+03 1.22655e+04 3.77506e+01 5.77239e+01 -9.15112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48953e+04 -1.54528e+04 -1.26476e+05 3.12614e+04 -9.52149e+04 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 4.31104e+00 1.94780e-04 DD step 21752999 load imb.: force 17.6% Step Time Lambda 21753000 435060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99326e+03 1.21307e+04 3.02748e+01 6.00426e+01 -9.14180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49543e+04 -1.51252e+04 -1.26283e+05 3.18848e+04 -9.43985e+04 Temperature Pressure (bar) Constr. rmsd 3.04994e+02 -2.23634e+00 1.95732e-04 DD step 21753499 load imb.: force 20.6% Step Time Lambda 21753500 435070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99259e+03 1.22224e+04 2.71628e+01 6.37251e+01 -9.04886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48312e+04 -1.52612e+04 -1.25275e+05 3.10587e+04 -9.42165e+04 Temperature Pressure (bar) Constr. rmsd 2.97091e+02 3.51554e+01 1.92967e-04 DD step 21753999 load imb.: force 18.1% Step Time Lambda 21754000 435080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19607e+03 1.24873e+04 2.20327e+01 5.88298e+01 -9.15918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54708e+04 -1.53516e+04 -1.26650e+05 3.14849e+04 -9.51651e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 1.29715e+01 1.83482e-04 DD step 21754499 load imb.: force 20.2% Step Time Lambda 21754500 435090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95303e+03 1.23563e+04 3.90276e+01 5.24639e+01 -9.16212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50332e+04 -1.52870e+04 -1.26541e+05 3.13376e+04 -9.52030e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 -1.08823e+02 1.90301e-04 DD step 21754999 load imb.: force 19.3% Step Time Lambda 21755000 435100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33639e+03 1.21893e+04 2.59995e+01 5.24871e+01 -9.13130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48740e+04 -1.53955e+04 -1.25978e+05 3.13190e+04 -9.46594e+04 Temperature Pressure (bar) Constr. rmsd 2.99581e+02 4.04795e+01 1.89799e-04 DD step 21755499 load imb.: force 19.6% Step Time Lambda 21755500 435110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97532e+03 1.21981e+04 1.63750e+01 5.66134e+01 -9.13527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45162e+04 -1.53161e+04 -1.25939e+05 3.14235e+04 -9.45152e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 5.19610e+01 2.04331e-04 DD step 21755999 load imb.: force 20.9% Step Time Lambda 21756000 435120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10890e+03 1.24791e+04 1.88636e+01 5.39124e+01 -9.14252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50410e+04 -1.54217e+04 -1.26227e+05 3.13293e+04 -9.48979e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 -4.94501e+01 2.00833e-04 DD step 21756499 load imb.: force 17.8% Step Time Lambda 21756500 435130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95373e+03 1.22313e+04 3.51492e+01 5.52847e+01 -9.14636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54169e+04 -1.54054e+04 -1.27010e+05 3.08099e+04 -9.62005e+04 Temperature Pressure (bar) Constr. rmsd 2.94712e+02 5.29501e+01 1.88030e-04 DD step 21756999 load imb.: force 18.5% Step Time Lambda 21757000 435140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85676e+03 1.21216e+04 2.86532e+01 7.45423e+01 -9.10335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41033e+04 -1.50368e+04 -1.25092e+05 3.08759e+04 -9.42160e+04 Temperature Pressure (bar) Constr. rmsd 2.95343e+02 -5.73663e+00 2.03873e-04 DD step 21757499 load imb.: force 20.6% Step Time Lambda 21757500 435150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23693e+03 1.21124e+04 1.60330e+01 6.88359e+01 -9.11633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.53129e+04 -1.25678e+05 3.15742e+04 -9.41034e+04 Temperature Pressure (bar) Constr. rmsd 3.02023e+02 -2.06661e+01 1.85038e-04 DD step 21757999 load imb.: force 20.0% Step Time Lambda 21758000 435160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08564e+03 1.21181e+04 3.62235e+01 7.93754e+01 -9.11107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40478e+04 -1.52408e+04 -1.25080e+05 3.14599e+04 -9.36201e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 -8.11960e+01 1.94091e-04 DD step 21758499 load imb.: force 19.7% Step Time Lambda 21758500 435170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22169e+03 1.19648e+04 2.89335e+01 5.53022e+01 -9.15214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45061e+04 -1.53007e+04 -1.26057e+05 3.12088e+04 -9.48486e+04 Temperature Pressure (bar) Constr. rmsd 2.98528e+02 4.85510e+01 1.99227e-04 DD step 21758999 load imb.: force 19.1% Step Time Lambda 21759000 435180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16821e+03 1.22968e+04 1.90785e+01 3.50484e+01 -9.16770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45374e+04 -1.53312e+04 -1.26026e+05 3.15086e+04 -9.45178e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 1.52321e+01 2.18357e-04 DD step 21759499 load imb.: force 17.8% Step Time Lambda 21759500 435190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23111e+03 1.23491e+04 2.61207e+01 7.83723e+01 -9.09083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48529e+04 -1.53937e+04 -1.25470e+05 3.16404e+04 -9.38298e+04 Temperature Pressure (bar) Constr. rmsd 3.02655e+02 1.55724e+02 1.93851e-04 DD step 21759999 load imb.: force 16.8% Step Time Lambda 21760000 435200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98194e+03 1.21994e+04 3.31602e+01 6.78673e+01 -9.14511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48856e+04 -1.51753e+04 -1.26230e+05 3.17281e+04 -9.45015e+04 Temperature Pressure (bar) Constr. rmsd 3.03495e+02 -5.92650e+00 2.04537e-04 DD step 21760499 load imb.: force 18.7% Step Time Lambda 21760500 435210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90436e+03 1.21833e+04 2.22079e+01 7.96819e+01 -9.17470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43775e+04 -1.51034e+04 -1.26038e+05 3.15396e+04 -9.44987e+04 Temperature Pressure (bar) Constr. rmsd 3.01692e+02 -1.29899e+01 1.91662e-04 DD step 21760999 load imb.: force 16.8% Step Time Lambda 21761000 435220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14817e+03 1.22383e+04 2.18491e+01 5.83164e+01 -9.19347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48403e+04 -1.53058e+04 -1.26614e+05 3.10074e+04 -9.56068e+04 Temperature Pressure (bar) Constr. rmsd 2.96601e+02 -1.30634e+01 1.94134e-04 DD step 21761499 load imb.: force 20.0% Step Time Lambda 21761500 435230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23996e+03 1.22110e+04 2.64681e+01 6.14738e+01 -9.14535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51191e+04 -1.52735e+04 -1.26307e+05 3.17350e+04 -9.45722e+04 Temperature Pressure (bar) Constr. rmsd 3.03561e+02 3.92268e+00 1.95937e-04 DD step 21761999 load imb.: force 17.6% Step Time Lambda 21762000 435240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13890e+03 1.24097e+04 1.55703e+01 5.37379e+01 -9.11521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50437e+04 -1.53518e+04 -1.25930e+05 3.14824e+04 -9.44472e+04 Temperature Pressure (bar) Constr. rmsd 3.01145e+02 6.81011e+01 1.94195e-04 DD step 21762499 load imb.: force 19.4% Step Time Lambda 21762500 435250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01674e+03 1.20384e+04 2.03975e+01 5.97265e+01 -9.09454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50954e+04 -1.52140e+04 -1.26120e+05 3.17329e+04 -9.43866e+04 Temperature Pressure (bar) Constr. rmsd 3.03541e+02 5.23426e+01 1.93766e-04 DD step 21762999 load imb.: force 21.8% Step Time Lambda 21763000 435260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29640e+03 1.22068e+04 2.43861e+01 7.38439e+01 -9.11411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45533e+04 -1.52374e+04 -1.25330e+05 3.15870e+04 -9.37433e+04 Temperature Pressure (bar) Constr. rmsd 3.02145e+02 9.98502e+01 2.04598e-04 DD step 21763499 load imb.: force 18.3% Step Time Lambda 21763500 435270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20229e+03 1.22734e+04 2.85585e+01 6.82965e+01 -9.18036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48931e+04 -1.53424e+04 -1.26466e+05 3.12852e+04 -9.51813e+04 Temperature Pressure (bar) Constr. rmsd 2.99258e+02 2.14663e+01 2.01570e-04 DD step 21763999 load imb.: force 19.2% Step Time Lambda 21764000 435280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11766e+03 1.22339e+04 1.35728e+01 4.75150e+01 -9.18373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44835e+04 -1.53124e+04 -1.26221e+05 3.12933e+04 -9.49273e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 -1.29538e+01 2.00160e-04 DD step 21764499 load imb.: force 21.9% Step Time Lambda 21764500 435290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97574e+03 1.22607e+04 2.94969e+01 6.36822e+01 -9.15876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42201e+04 -1.52372e+04 -1.25715e+05 3.18142e+04 -9.39010e+04 Temperature Pressure (bar) Constr. rmsd 3.04318e+02 -3.12324e+01 2.06008e-04 DD step 21764999 load imb.: force 17.9% Step Time Lambda 21765000 435300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12747e+03 1.21226e+04 2.98687e+01 1.10660e+02 -9.12992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47935e+04 -1.53084e+04 -1.26011e+05 3.13378e+04 -9.46727e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 9.29881e+00 2.01057e-04 DD step 21765499 load imb.: force 21.9% Step Time Lambda 21765500 435310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07210e+03 1.20844e+04 3.57996e+01 6.64785e+01 -9.13276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49987e+04 -1.53160e+04 -1.26383e+05 3.12047e+04 -9.51788e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 -3.38211e+01 1.94391e-04 DD step 21765999 load imb.: force 19.0% Step Time Lambda 21766000 435320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22981e+03 1.23488e+04 4.64060e+01 5.48256e+01 -9.16146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52930e+04 -1.55125e+04 -1.26740e+05 3.13818e+04 -9.53586e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 3.42835e+01 1.86307e-04 DD step 21766499 load imb.: force 18.5% Step Time Lambda 21766500 435330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20127e+03 1.22493e+04 2.32181e+01 5.93475e+01 -9.09969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51104e+04 -1.52888e+04 -1.25863e+05 3.11088e+04 -9.47542e+04 Temperature Pressure (bar) Constr. rmsd 2.97570e+02 -4.26788e+01 1.78354e-04 DD step 21766999 load imb.: force 17.5% Step Time Lambda 21767000 435340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12568e+03 1.24469e+04 2.85688e+01 6.32276e+01 -9.12075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59588e+04 -1.54514e+04 -1.26953e+05 3.09990e+04 -9.59545e+04 Temperature Pressure (bar) Constr. rmsd 2.96520e+02 1.58526e+02 1.91693e-04 DD step 21767499 load imb.: force 18.5% Step Time Lambda 21767500 435350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17570e+03 1.24317e+04 2.28971e+01 6.95641e+01 -9.16935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51386e+04 -1.53350e+04 -1.26467e+05 3.10423e+04 -9.54250e+04 Temperature Pressure (bar) Constr. rmsd 2.96934e+02 1.20828e+00 1.95566e-04 DD step 21767999 load imb.: force 18.4% Step Time Lambda 21768000 435360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07356e+03 1.22724e+04 2.32116e+01 6.20947e+01 -9.13235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46607e+04 -1.52978e+04 -1.25851e+05 3.12157e+04 -9.46350e+04 Temperature Pressure (bar) Constr. rmsd 2.98593e+02 1.53544e+00 1.91092e-04 DD step 21768499 load imb.: force 20.0% Step Time Lambda 21768500 435370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20004e+03 1.23888e+04 3.22544e+01 6.34435e+01 -9.10942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53409e+04 -1.54973e+04 -1.26248e+05 3.10846e+04 -9.51633e+04 Temperature Pressure (bar) Constr. rmsd 2.97339e+02 6.32210e+01 1.97684e-04 DD step 21768999 load imb.: force 18.9% Step Time Lambda 21769000 435380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11316e+03 1.20428e+04 2.85162e+01 5.68034e+01 -9.05989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46204e+04 -1.51997e+04 -1.25178e+05 3.09448e+04 -9.42330e+04 Temperature Pressure (bar) Constr. rmsd 2.96002e+02 2.51450e+01 1.90909e-04 DD step 21769499 load imb.: force 18.2% Step Time Lambda 21769500 435390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35056e+03 1.21552e+04 2.24649e+01 6.95261e+01 -9.15531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44979e+04 -1.53331e+04 -1.25786e+05 3.09061e+04 -9.48803e+04 Temperature Pressure (bar) Constr. rmsd 2.95632e+02 -1.17298e+02 2.01759e-04 DD step 21769999 load imb.: force 19.9% Step Time Lambda 21770000 435400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16435e+03 1.24140e+04 3.03165e+01 8.08709e+01 -9.11461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53456e+04 -1.53777e+04 -1.26180e+05 3.19413e+04 -9.42386e+04 Temperature Pressure (bar) Constr. rmsd 3.05534e+02 4.69449e+00 2.03912e-04 DD step 21770499 load imb.: force 16.5% Step Time Lambda 21770500 435410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14029e+03 1.23572e+04 1.95972e+01 5.50002e+01 -9.15903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46743e+04 -1.52669e+04 -1.25959e+05 3.11706e+04 -9.47889e+04 Temperature Pressure (bar) Constr. rmsd 2.98162e+02 3.64263e+01 2.06375e-04 DD step 21770999 load imb.: force 17.7% Step Time Lambda 21771000 435420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07868e+03 1.22733e+04 3.45382e+01 7.11935e+01 -9.19265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42454e+04 -1.51386e+04 -1.25853e+05 3.18417e+04 -9.40111e+04 Temperature Pressure (bar) Constr. rmsd 3.04581e+02 -5.80522e+01 1.86728e-04 DD step 21771499 load imb.: force 22.3% Step Time Lambda 21771500 435430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02252e+03 1.24543e+04 3.09636e+01 4.42656e+01 -9.07734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51690e+04 -1.53095e+04 -1.25700e+05 3.11445e+04 -9.45553e+04 Temperature Pressure (bar) Constr. rmsd 2.97913e+02 5.02253e+01 1.91923e-04 DD step 21771999 load imb.: force 19.7% Step Time Lambda 21772000 435440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10615e+03 1.22472e+04 2.73841e+01 7.15236e+01 -9.13115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42416e+04 -1.52827e+04 -1.25384e+05 3.13156e+04 -9.40680e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 -9.14489e+01 2.04279e-04 DD step 21772499 load imb.: force 15.5% Step Time Lambda 21772500 435450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21900e+03 1.23806e+04 2.99321e+01 7.55198e+01 -9.08778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50579e+04 -1.53703e+04 -1.25601e+05 3.11156e+04 -9.44854e+04 Temperature Pressure (bar) Constr. rmsd 2.97635e+02 -4.69563e+01 2.01520e-04 DD step 21772999 load imb.: force 17.0% Step Time Lambda 21773000 435460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27313e+03 1.22205e+04 2.90243e+01 6.73026e+01 -9.12349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49237e+04 -1.54576e+04 -1.26026e+05 3.16040e+04 -9.44223e+04 Temperature Pressure (bar) Constr. rmsd 3.02308e+02 -2.39118e+00 2.03058e-04 DD step 21773499 load imb.: force 19.6% Step Time Lambda 21773500 435470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04476e+03 1.20273e+04 2.64167e+01 6.56986e+01 -9.04992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50329e+04 -1.52116e+04 -1.25580e+05 3.14773e+04 -9.41022e+04 Temperature Pressure (bar) Constr. rmsd 3.01096e+02 -9.01533e+01 1.93129e-04 DD step 21773999 load imb.: force 15.0% Step Time Lambda 21774000 435480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10855e+03 1.22500e+04 2.37061e+01 7.20678e+01 -9.09735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48450e+04 -1.52386e+04 -1.25603e+05 3.16458e+04 -9.39570e+04 Temperature Pressure (bar) Constr. rmsd 3.02707e+02 3.24090e+01 1.92956e-04 DD step 21774499 load imb.: force 19.8% Step Time Lambda 21774500 435490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11025e+03 1.23285e+04 2.27015e+01 5.77343e+01 -9.10084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52169e+04 -1.53452e+04 -1.26051e+05 3.14416e+04 -9.46097e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 1.90578e+01 1.85276e-04 DD step 21774999 load imb.: force 23.5% Step Time Lambda 21775000 435500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14154e+03 1.21334e+04 5.50206e+01 5.82575e+01 -9.09361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49917e+04 -1.54351e+04 -1.25975e+05 3.10023e+04 -9.49724e+04 Temperature Pressure (bar) Constr. rmsd 2.96553e+02 2.61594e+01 2.01061e-04 DD step 21775499 load imb.: force 20.7% Step Time Lambda 21775500 435510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91138e+03 1.23282e+04 2.31223e+01 6.79784e+01 -9.11527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50475e+04 -1.52864e+04 -1.26156e+05 3.10518e+04 -9.51041e+04 Temperature Pressure (bar) Constr. rmsd 2.97026e+02 4.51458e+01 1.91953e-04 DD step 21775999 load imb.: force 19.5% Step Time Lambda 21776000 435520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01339e+03 1.22863e+04 1.88596e+01 4.12494e+01 -9.07460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55316e+04 -1.53169e+04 -1.26235e+05 3.09140e+04 -9.53208e+04 Temperature Pressure (bar) Constr. rmsd 2.95707e+02 1.48215e+01 1.95531e-04 DD step 21776499 load imb.: force 22.0% Step Time Lambda 21776500 435530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06053e+03 1.20206e+04 4.13462e+01 7.90279e+01 -9.14719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38443e+04 -1.51543e+04 -1.25269e+05 3.16839e+04 -9.35850e+04 Temperature Pressure (bar) Constr. rmsd 3.03072e+02 -6.26965e+01 1.98579e-04 DD step 21776999 load imb.: force 17.7% Step Time Lambda 21777000 435540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98978e+03 1.21031e+04 1.81939e+01 6.19746e+01 -9.16245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42287e+04 -1.52300e+04 -1.25910e+05 3.15208e+04 -9.43894e+04 Temperature Pressure (bar) Constr. rmsd 3.01512e+02 -2.89872e+01 1.98758e-04 DD step 21777499 load imb.: force 20.0% Step Time Lambda 21777500 435550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95707e+03 1.22053e+04 2.50244e+01 6.47636e+01 -9.09125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46541e+04 -1.53379e+04 -1.25652e+05 3.10575e+04 -9.45949e+04 Temperature Pressure (bar) Constr. rmsd 2.97080e+02 1.15171e+00 1.86247e-04 DD step 21777999 load imb.: force 19.0% Step Time Lambda 21778000 435560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12789e+03 1.21890e+04 4.73192e+01 5.31972e+01 -9.14974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48752e+04 -1.51841e+04 -1.26139e+05 3.14100e+04 -9.47294e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 -1.41608e+01 1.95219e-04 DD step 21778499 load imb.: force 20.1% Step Time Lambda 21778500 435570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26226e+03 1.20326e+04 3.16815e+01 5.65752e+01 -9.12633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47216e+04 -1.51760e+04 -1.25778e+05 3.12126e+04 -9.45651e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 8.43374e+01 1.85114e-04 DD step 21778999 load imb.: force 22.0% Step Time Lambda 21779000 435580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06235e+03 1.23476e+04 3.25842e+01 5.64129e+01 -9.12031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48328e+04 -1.53584e+04 -1.25895e+05 3.16321e+04 -9.42631e+04 Temperature Pressure (bar) Constr. rmsd 3.02577e+02 3.30470e+01 2.00673e-04 DD step 21779499 load imb.: force 22.0% Step Time Lambda 21779500 435590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23928e+03 1.23387e+04 2.06109e+01 5.53495e+01 -9.11302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49418e+04 -1.53221e+04 -1.25740e+05 3.18938e+04 -9.38464e+04 Temperature Pressure (bar) Constr. rmsd 3.05080e+02 -2.23896e+01 2.11997e-04 DD step 21779999 load imb.: force 18.7% Step Time Lambda 21780000 435600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16325e+03 1.21157e+04 2.67863e+01 4.30416e+01 -9.09815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50313e+04 -1.52640e+04 -1.25928e+05 3.13506e+04 -9.45775e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 -1.75108e+01 1.93470e-04 DD step 21780499 load imb.: force 19.1% Step Time Lambda 21780500 435610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10677e+03 1.23256e+04 4.89769e+01 5.55355e+01 -9.12152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45711e+04 -1.52742e+04 -1.25524e+05 3.12816e+04 -9.42420e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 -1.82353e+01 1.91710e-04 DD step 21780999 load imb.: force 18.3% Step Time Lambda 21781000 435620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14120e+03 1.22865e+04 2.38499e+01 5.25018e+01 -9.12427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45605e+04 -1.53470e+04 -1.25646e+05 3.12325e+04 -9.44137e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 -7.92400e+01 1.98705e-04 DD step 21781499 load imb.: force 18.6% Step Time Lambda 21781500 435630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07563e+03 1.22537e+04 3.20942e+01 6.69940e+01 -9.15446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52406e+04 -1.52961e+04 -1.26653e+05 3.15726e+04 -9.50804e+04 Temperature Pressure (bar) Constr. rmsd 3.02007e+02 -1.00582e+02 2.06152e-04 DD step 21781999 load imb.: force 22.5% Step Time Lambda 21782000 435640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00481e+03 1.23891e+04 1.94933e+01 5.71114e+01 -9.08718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52383e+04 -1.53430e+04 -1.25982e+05 3.13276e+04 -9.46549e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 -5.63041e+01 1.93320e-04 DD step 21782499 load imb.: force 18.5% Step Time Lambda 21782500 435650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02527e+03 1.21612e+04 3.22081e+01 5.94678e+01 -9.15064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41907e+04 -1.52936e+04 -1.25712e+05 3.11000e+04 -9.46125e+04 Temperature Pressure (bar) Constr. rmsd 2.97487e+02 3.21161e+01 1.89750e-04 DD step 21782999 load imb.: force 18.1% Step Time Lambda 21783000 435660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20505e+03 1.22963e+04 2.57710e+01 7.37626e+01 -9.12488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44499e+04 -1.52640e+04 -1.25362e+05 3.13476e+04 -9.40141e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 -2.17137e+01 2.00238e-04 DD step 21783499 load imb.: force 17.7% Step Time Lambda 21783500 435670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03473e+03 1.22925e+04 2.72152e+01 7.20615e+01 -9.15053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45436e+04 -1.51584e+04 -1.25781e+05 3.18733e+04 -9.39075e+04 Temperature Pressure (bar) Constr. rmsd 3.04884e+02 -3.48192e+00 1.98044e-04 DD step 21783999 load imb.: force 17.2% Step Time Lambda 21784000 435680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97339e+03 1.23927e+04 3.18105e+01 4.66957e+01 -9.11301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55369e+04 -1.52492e+04 -1.26472e+05 3.13411e+04 -9.51306e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 6.14236e+01 2.07296e-04 DD step 21784499 load imb.: force 20.3% Step Time Lambda 21784500 435690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90376e+03 1.23019e+04 2.00886e+01 9.80752e+01 -9.09038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51103e+04 -1.51958e+04 -1.25886e+05 3.12272e+04 -9.46589e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 2.41756e+01 1.95330e-04 DD step 21784999 load imb.: force 25.8% Step Time Lambda 21785000 435700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96248e+03 1.19837e+04 2.06540e+01 5.18682e+01 -9.17226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43150e+04 -1.51127e+04 -1.26132e+05 3.10950e+04 -9.50366e+04 Temperature Pressure (bar) Constr. rmsd 2.97439e+02 -1.20777e+01 2.01608e-04 DD step 21785499 load imb.: force 19.8% Step Time Lambda 21785500 435710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21833e+03 1.22233e+04 4.34532e+01 4.70181e+01 -9.14141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55200e+04 -1.53607e+04 -1.26763e+05 3.11144e+04 -9.56485e+04 Temperature Pressure (bar) Constr. rmsd 2.97624e+02 3.68058e+01 1.98161e-04 DD step 21785999 load imb.: force 16.5% Step Time Lambda 21786000 435720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20079e+03 1.22017e+04 2.14744e+01 6.77775e+01 -9.11633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47699e+04 -1.52301e+04 -1.25672e+05 3.14896e+04 -9.41820e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 -2.32621e+01 1.86770e-04 DD step 21786499 load imb.: force 16.3% Step Time Lambda 21786500 435730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06018e+03 1.22764e+04 2.30856e+01 7.09706e+01 -9.11609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53146e+04 -1.52946e+04 -1.26339e+05 3.06892e+04 -9.56502e+04 Temperature Pressure (bar) Constr. rmsd 2.93558e+02 -3.20163e+01 1.96842e-04 DD step 21786999 load imb.: force 21.4% Step Time Lambda 21787000 435740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22877e+03 1.20627e+04 3.79181e+01 6.50041e+01 -9.11543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49031e+04 -1.51194e+04 -1.25782e+05 3.11558e+04 -9.46266e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 -1.95770e+00 1.94373e-04 DD step 21787499 load imb.: force 19.7% Step Time Lambda 21787500 435750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06774e+03 1.20790e+04 3.52843e+01 6.02776e+01 -9.14013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42588e+04 -1.51623e+04 -1.25580e+05 3.10682e+04 -9.45119e+04 Temperature Pressure (bar) Constr. rmsd 2.97182e+02 -1.19593e+01 2.07460e-04 DD step 21787999 load imb.: force 19.4% Step Time Lambda 21788000 435760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04668e+03 1.20810e+04 4.49091e+01 5.57129e+01 -9.12384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43741e+04 -1.52334e+04 -1.25618e+05 3.12682e+04 -9.43493e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 1.97018e+01 2.04244e-04 DD step 21788499 load imb.: force 18.6% Step Time Lambda 21788500 435770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98012e+03 1.22058e+04 3.11980e+01 6.53416e+01 -9.12984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48603e+04 -1.52181e+04 -1.26094e+05 3.14111e+04 -9.46833e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 2.45662e+01 1.96132e-04 DD step 21788999 load imb.: force 19.4% Step Time Lambda 21789000 435780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04276e+03 1.20137e+04 4.03450e+01 4.59421e+01 -9.18554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43115e+04 -1.52203e+04 -1.26244e+05 3.12501e+04 -9.49942e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 -4.34557e+01 1.92543e-04 DD step 21789499 load imb.: force 20.0% Step Time Lambda 21789500 435790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00250e+03 1.23318e+04 2.88281e+01 5.16312e+01 -9.13083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56361e+04 -1.53840e+04 -1.26914e+05 3.13601e+04 -9.55535e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 2.17472e+01 1.99311e-04 DD step 21789999 load imb.: force 20.4% Step Time Lambda 21790000 435800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05831e+03 1.22369e+04 3.84941e+01 8.17856e+01 -9.16821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46970e+04 -1.53933e+04 -1.26357e+05 3.11404e+04 -9.52164e+04 Temperature Pressure (bar) Constr. rmsd 2.97873e+02 -9.86802e+01 1.98453e-04 DD step 21790499 load imb.: force 16.9% Step Time Lambda 21790500 435810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21336e+03 1.22908e+04 2.49381e+01 5.67642e+01 -9.14106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48959e+04 -1.53480e+04 -1.26069e+05 3.15314e+04 -9.45372e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 -1.50354e+01 2.05064e-04 DD step 21790999 load imb.: force 20.4% Step Time Lambda 21791000 435820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02676e+03 1.21419e+04 2.70497e+01 7.21696e+01 -9.13947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45776e+04 -1.52057e+04 -1.25910e+05 3.11281e+04 -9.47820e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 2.48671e+00 1.94913e-04 DD step 21791499 load imb.: force 18.6% Step Time Lambda 21791500 435830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14063e+03 1.23608e+04 3.74560e+01 6.51399e+01 -9.10216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46359e+04 -1.54177e+04 -1.25471e+05 3.15433e+04 -9.39279e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 -4.92532e+01 2.01375e-04 DD step 21791999 load imb.: force 19.3% Step Time Lambda 21792000 435840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00122e+03 1.21135e+04 2.34281e+01 2.93575e+01 -9.04615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48649e+04 -1.51986e+04 -1.25357e+05 3.10852e+04 -9.42723e+04 Temperature Pressure (bar) Constr. rmsd 2.97345e+02 2.34724e+01 1.88516e-04 DD step 21792499 load imb.: force 19.7% Step Time Lambda 21792500 435850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86424e+03 1.21452e+04 2.46872e+01 5.15192e+01 -9.10892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50532e+04 -1.52865e+04 -1.26343e+05 3.12382e+04 -9.51050e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 1.60163e+01 1.84514e-04 DD step 21792999 load imb.: force 24.6% Step Time Lambda 21793000 435860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89882e+03 1.22895e+04 2.43485e+01 4.48422e+01 -9.14378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44523e+04 -1.51683e+04 -1.25801e+05 3.19416e+04 -9.38592e+04 Temperature Pressure (bar) Constr. rmsd 3.05537e+02 -7.69976e+01 2.08499e-04 DD step 21793499 load imb.: force 18.9% Step Time Lambda 21793500 435870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00744e+03 1.21189e+04 3.90406e+01 7.04709e+01 -9.13240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48326e+04 -1.52372e+04 -1.26158e+05 3.12705e+04 -9.48874e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 -7.92527e+01 1.90884e-04 DD step 21793999 load imb.: force 21.7% Step Time Lambda 21794000 435880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07569e+03 1.21933e+04 3.07354e+01 5.67358e+01 -9.08241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54066e+04 -1.51775e+04 -1.26052e+05 3.15725e+04 -9.44793e+04 Temperature Pressure (bar) Constr. rmsd 3.02006e+02 4.50350e+01 1.95425e-04 DD step 21794499 load imb.: force 19.0% Step Time Lambda 21794500 435890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19894e+03 1.20680e+04 2.36907e+01 6.43143e+01 -9.07790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42002e+04 -1.51401e+04 -1.24764e+05 3.19740e+04 -9.27903e+04 Temperature Pressure (bar) Constr. rmsd 3.05847e+02 -4.42251e+01 2.08830e-04 DD step 21794999 load imb.: force 18.7% Step Time Lambda 21795000 435900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14957e+03 1.21087e+04 2.49480e+01 6.46768e+01 -9.15801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46437e+04 -1.52122e+04 -1.26088e+05 3.10000e+04 -9.50881e+04 Temperature Pressure (bar) Constr. rmsd 2.96530e+02 2.55985e+01 1.96139e-04 DD step 21795499 load imb.: force 19.1% Step Time Lambda 21795500 435910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04968e+03 1.23145e+04 2.36362e+01 5.39516e+01 -9.10734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51946e+04 -1.55058e+04 -1.26332e+05 3.12334e+04 -9.50987e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 1.26825e+01 2.00626e-04 DD step 21795999 load imb.: force 18.5% Step Time Lambda 21796000 435920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13580e+03 1.22253e+04 3.47178e+01 8.76625e+01 -9.13584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50511e+04 -1.53708e+04 -1.26297e+05 3.13823e+04 -9.49146e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 -5.20262e+01 1.88124e-04 DD step 21796499 load imb.: force 18.6% Step Time Lambda 21796500 435930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90294e+03 1.21162e+04 3.58781e+01 6.75771e+01 -9.12379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45080e+04 -1.51716e+04 -1.25795e+05 3.05698e+04 -9.52251e+04 Temperature Pressure (bar) Constr. rmsd 2.92415e+02 -9.68679e+00 1.86203e-04 DD step 21796999 load imb.: force 19.8% Step Time Lambda 21797000 435940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10641e+03 1.21770e+04 3.13112e+01 6.33244e+01 -9.12097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49833e+04 -1.52680e+04 -1.26083e+05 3.17305e+04 -9.43524e+04 Temperature Pressure (bar) Constr. rmsd 3.03518e+02 -9.35638e+01 2.04866e-04 DD step 21797499 load imb.: force 20.7% Step Time Lambda 21797500 435950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05045e+03 1.24024e+04 2.26378e+01 4.20783e+01 -9.11226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53900e+04 -1.53694e+04 -1.26364e+05 3.14357e+04 -9.49287e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 4.06745e+01 2.07641e-04 DD step 21797999 load imb.: force 19.7% Step Time Lambda 21798000 435960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07367e+03 1.20539e+04 2.09400e+01 7.66440e+01 -9.13139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38185e+04 -1.51029e+04 -1.25010e+05 3.14888e+04 -9.35214e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 5.84188e+01 2.00028e-04 DD step 21798499 load imb.: force 19.1% Step Time Lambda 21798500 435970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12390e+03 1.20418e+04 2.99342e+01 4.50398e+01 -9.05113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46253e+04 -1.52228e+04 -1.25119e+05 3.11085e+04 -9.40102e+04 Temperature Pressure (bar) Constr. rmsd 2.97568e+02 8.12309e+01 1.90950e-04 DD step 21798999 load imb.: force 16.6% Step Time Lambda 21799000 435980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18748e+03 1.22240e+04 2.37394e+01 6.95930e+01 -9.12278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47392e+04 -1.53332e+04 -1.25795e+05 3.12907e+04 -9.45046e+04 Temperature Pressure (bar) Constr. rmsd 2.99311e+02 4.34756e+01 2.02438e-04 DD step 21799499 load imb.: force 19.3% Step Time Lambda 21799500 435990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05900e+03 1.22995e+04 1.96307e+01 5.42638e+01 -9.08386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52647e+04 -1.53201e+04 -1.25991e+05 3.11785e+04 -9.48124e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 4.49550e+01 2.00402e-04 DD step 21799999 load imb.: force 19.0% Step Time Lambda 21800000 436000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04047e+03 1.20634e+04 4.00653e+01 5.33799e+01 -9.05456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45995e+04 -1.50981e+04 -1.25046e+05 3.15456e+04 -9.35003e+04 Temperature Pressure (bar) Constr. rmsd 3.01749e+02 1.47497e+02 2.01092e-04 DD step 21800499 load imb.: force 20.9% Step Time Lambda 21800500 436010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18880e+03 1.21894e+04 3.17335e+01 6.12735e+01 -9.09201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48815e+04 -1.52757e+04 -1.25606e+05 3.18128e+04 -9.37933e+04 Temperature Pressure (bar) Constr. rmsd 3.04304e+02 7.14631e+01 2.02112e-04 DD step 21800999 load imb.: force 20.6% Step Time Lambda 21801000 436020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04387e+03 1.22739e+04 1.79870e+01 6.67284e+01 -9.12896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45855e+04 -1.52287e+04 -1.25701e+05 3.10191e+04 -9.46822e+04 Temperature Pressure (bar) Constr. rmsd 2.96713e+02 4.24332e+01 1.95499e-04 DD step 21801499 load imb.: force 20.6% Step Time Lambda 21801500 436030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14356e+03 1.22343e+04 3.65652e+01 6.69837e+01 -9.13850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48834e+04 -1.53478e+04 -1.26135e+05 3.14462e+04 -9.46886e+04 Temperature Pressure (bar) Constr. rmsd 3.00798e+02 -6.44351e+01 1.90943e-04 DD step 21801999 load imb.: force 19.7% Step Time Lambda 21802000 436040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06481e+03 1.25134e+04 2.87794e+01 5.66158e+01 -9.12772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49683e+04 -1.53774e+04 -1.25959e+05 3.11763e+04 -9.47830e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 -6.88388e+01 2.12606e-04 DD step 21802499 load imb.: force 18.4% Step Time Lambda 21802500 436050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24212e+03 1.20140e+04 2.61244e+01 5.19549e+01 -9.11268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47589e+04 -1.52467e+04 -1.25798e+05 3.16347e+04 -9.41634e+04 Temperature Pressure (bar) Constr. rmsd 3.02602e+02 -2.70532e+01 1.96901e-04 DD step 21802999 load imb.: force 16.4% Step Time Lambda 21803000 436060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22833e+03 1.23480e+04 3.52286e+01 5.72486e+01 -9.12000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45427e+04 -1.53820e+04 -1.25456e+05 3.14331e+04 -9.40228e+04 Temperature Pressure (bar) Constr. rmsd 3.00672e+02 -9.87986e+01 1.83735e-04 DD step 21803499 load imb.: force 20.2% Step Time Lambda 21803500 436070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03985e+03 1.21889e+04 2.96572e+01 4.69761e+01 -9.13263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44051e+04 -1.52621e+04 -1.25688e+05 3.11449e+04 -9.45432e+04 Temperature Pressure (bar) Constr. rmsd 2.97917e+02 -1.85083e+01 1.93890e-04 DD step 21803999 load imb.: force 18.1% Step Time Lambda 21804000 436080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07012e+03 1.23654e+04 2.03820e+01 5.28794e+01 -9.13664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49706e+04 -1.53695e+04 -1.26198e+05 3.12792e+04 -9.49186e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 6.58723e+01 2.03930e-04 DD step 21804499 load imb.: force 22.8% Step Time Lambda 21804500 436090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06942e+03 1.24153e+04 2.32891e+01 4.66156e+01 -9.12550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50095e+04 -1.54546e+04 -1.26164e+05 3.11731e+04 -9.49914e+04 Temperature Pressure (bar) Constr. rmsd 2.98186e+02 2.03910e+01 1.91122e-04 DD step 21804999 load imb.: force 24.4% Step Time Lambda 21805000 436100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07914e+03 1.23630e+04 1.54924e+01 4.52963e+01 -9.05372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49522e+04 -1.53657e+04 -1.25352e+05 3.08260e+04 -9.45262e+04 Temperature Pressure (bar) Constr. rmsd 2.94866e+02 1.97791e+01 1.90460e-04 DD step 21805499 load imb.: force 19.0% Step Time Lambda 21805500 436110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06912e+03 1.24059e+04 4.44193e+01 6.23684e+01 -9.04906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57887e+04 -1.54266e+04 -1.26124e+05 3.10466e+04 -9.50776e+04 Temperature Pressure (bar) Constr. rmsd 2.96976e+02 6.91574e+00 2.03446e-04 DD step 21805999 load imb.: force 21.2% Step Time Lambda 21806000 436120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32401e+03 1.21836e+04 1.87050e+01 6.45027e+01 -9.11331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51670e+04 -1.53528e+04 -1.26062e+05 3.18314e+04 -9.42307e+04 Temperature Pressure (bar) Constr. rmsd 3.04483e+02 5.05388e+01 1.94906e-04 DD step 21806499 load imb.: force 19.2% Step Time Lambda 21806500 436130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11515e+03 1.21981e+04 2.38323e+01 4.44603e+01 -9.16225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47862e+04 -1.52548e+04 -1.26282e+05 3.11463e+04 -9.51357e+04 Temperature Pressure (bar) Constr. rmsd 2.97929e+02 -4.33869e+01 2.01010e-04 DD step 21806999 load imb.: force 18.8% Step Time Lambda 21807000 436140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04405e+03 1.22014e+04 2.20833e+01 6.97174e+01 -9.15864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48344e+04 -1.52494e+04 -1.26333e+05 3.13539e+04 -9.49792e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 -1.56161e+01 1.97249e-04 DD step 21807499 load imb.: force 18.8% Step Time Lambda 21807500 436150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24426e+03 1.21849e+04 2.87275e+01 5.57606e+01 -9.12388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50672e+04 -1.52970e+04 -1.26089e+05 3.10669e+04 -9.50225e+04 Temperature Pressure (bar) Constr. rmsd 2.97170e+02 1.16591e+02 1.94682e-04 DD step 21807999 load imb.: force 22.1% Step Time Lambda 21808000 436160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13561e+03 1.19340e+04 2.43021e+01 6.36078e+01 -9.15332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43603e+04 -1.51847e+04 -1.25921e+05 3.14451e+04 -9.44757e+04 Temperature Pressure (bar) Constr. rmsd 3.00787e+02 -2.21758e+01 1.94391e-04 DD step 21808499 load imb.: force 25.6% Step Time Lambda 21808500 436170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14418e+03 1.21214e+04 3.72336e+01 5.28725e+01 -9.12605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49869e+04 -1.53530e+04 -1.26245e+05 3.18644e+04 -9.43804e+04 Temperature Pressure (bar) Constr. rmsd 3.04799e+02 -9.18302e+01 1.90893e-04 DD step 21808999 load imb.: force 19.8% Step Time Lambda 21809000 436180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14892e+03 1.21979e+04 4.66238e+01 5.64074e+01 -9.14833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54009e+04 -1.51919e+04 -1.26626e+05 3.17682e+04 -9.48581e+04 Temperature Pressure (bar) Constr. rmsd 3.03878e+02 9.44866e+01 1.98763e-04 DD step 21809499 load imb.: force 16.2% Step Time Lambda 21809500 436190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02654e+03 1.21228e+04 2.22643e+01 6.05877e+01 -9.10577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47006e+04 -1.52541e+04 -1.25780e+05 3.14724e+04 -9.43078e+04 Temperature Pressure (bar) Constr. rmsd 3.01049e+02 2.59488e+01 2.05838e-04 DD step 21809999 load imb.: force 20.8% Step Time Lambda 21810000 436200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19292e+03 1.22072e+04 2.98718e+01 4.49168e+01 -9.13623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51351e+04 -1.52924e+04 -1.26315e+05 3.15738e+04 -9.47412e+04 Temperature Pressure (bar) Constr. rmsd 3.02019e+02 -4.01823e+01 1.86686e-04 DD step 21810499 load imb.: force 20.5% Step Time Lambda 21810500 436210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32973e+03 1.22170e+04 3.42944e+01 4.74301e+01 -9.15377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47838e+04 -1.51964e+04 -1.25889e+05 3.11073e+04 -9.47821e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 -4.59648e+01 1.95333e-04 DD step 21810999 load imb.: force 19.9% Step Time Lambda 21811000 436220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20318e+03 1.21860e+04 3.03737e+01 5.36551e+01 -9.11239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43578e+04 -1.52697e+04 -1.25278e+05 3.16195e+04 -9.36587e+04 Temperature Pressure (bar) Constr. rmsd 3.02456e+02 5.42853e+01 2.16196e-04 DD step 21811499 load imb.: force 18.6% Step Time Lambda 21811500 436230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09272e+03 1.22161e+04 4.31035e+01 6.71797e+01 -9.05160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52477e+04 -1.53840e+04 -1.25729e+05 3.14814e+04 -9.42472e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 1.23919e+02 1.92139e-04 DD step 21811999 load imb.: force 19.2% Step Time Lambda 21812000 436240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35817e+03 1.23162e+04 3.62122e+01 4.91018e+01 -9.16473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49244e+04 -1.54855e+04 -1.26298e+05 3.10738e+04 -9.52237e+04 Temperature Pressure (bar) Constr. rmsd 2.97237e+02 -1.24613e+02 2.02141e-04 DD step 21812499 load imb.: force 19.2% Step Time Lambda 21812500 436250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25452e+03 1.21298e+04 3.58392e+01 6.50212e+01 -9.09101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46975e+04 -1.52600e+04 -1.25383e+05 3.13910e+04 -9.39915e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 1.28305e+02 1.93844e-04 DD step 21812999 load imb.: force 17.4% Step Time Lambda 21813000 436260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24350e+03 1.20532e+04 2.40060e+01 7.94040e+01 -9.09657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43512e+04 -1.51558e+04 -1.25073e+05 3.16648e+04 -9.34080e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 -7.52952e+01 1.89309e-04 DD step 21813499 load imb.: force 18.7% Step Time Lambda 21813500 436270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93033e+03 1.24294e+04 2.75055e+01 4.66780e+01 -9.09092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47519e+04 -1.53017e+04 -1.25529e+05 3.09375e+04 -9.45914e+04 Temperature Pressure (bar) Constr. rmsd 2.95932e+02 6.42843e+01 1.83955e-04 DD step 21813999 load imb.: force 19.6% Step Time Lambda 21814000 436280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97089e+03 1.23255e+04 3.27473e+01 5.66663e+01 -9.14249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48603e+04 -1.52374e+04 -1.26137e+05 3.12135e+04 -9.49233e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 -2.12529e+01 1.97554e-04 DD step 21814499 load imb.: force 19.6% Step Time Lambda 21814500 436290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31044e+03 1.23816e+04 3.62412e+01 3.89959e+01 -9.14120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53294e+04 -1.54015e+04 -1.26376e+05 3.18279e+04 -9.45477e+04 Temperature Pressure (bar) Constr. rmsd 3.04449e+02 1.04232e+02 1.96458e-04 DD step 21814999 load imb.: force 18.4% Step Time Lambda 21815000 436300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29629e+03 1.22070e+04 2.39269e+01 5.56203e+01 -9.07984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47980e+04 -1.51517e+04 -1.25165e+05 3.13754e+04 -9.37898e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 -8.72575e+01 1.94352e-04 DD step 21815499 load imb.: force 17.9% Step Time Lambda 21815500 436310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21961e+03 1.22981e+04 4.00830e+01 5.51527e+01 -9.13437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48752e+04 -1.53595e+04 -1.25965e+05 3.15501e+04 -9.44153e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 8.26277e+01 2.17374e-04 DD step 21815999 load imb.: force 20.6% Step Time Lambda 21816000 436320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09834e+03 1.23845e+04 2.30255e+01 6.71136e+01 -9.16124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50905e+04 -1.53031e+04 -1.26433e+05 3.16398e+04 -9.47933e+04 Temperature Pressure (bar) Constr. rmsd 3.02650e+02 8.54346e+01 1.98058e-04 DD step 21816499 load imb.: force 19.2% Step Time Lambda 21816500 436330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19428e+03 1.21239e+04 2.96549e+01 6.49375e+01 -9.06749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47448e+04 -1.53117e+04 -1.25319e+05 3.16125e+04 -9.37062e+04 Temperature Pressure (bar) Constr. rmsd 3.02389e+02 5.39415e+00 1.99737e-04 DD step 21816999 load imb.: force 19.7% Step Time Lambda 21817000 436340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01668e+03 1.23058e+04 3.96701e+01 5.72517e+01 -9.14390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50654e+04 -1.53040e+04 -1.26389e+05 3.17387e+04 -9.46502e+04 Temperature Pressure (bar) Constr. rmsd 3.03596e+02 2.54361e+01 1.95346e-04 DD step 21817499 load imb.: force 18.3% Step Time Lambda 21817500 436350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91133e+03 1.21589e+04 2.66545e+01 5.19879e+01 -9.11876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46457e+04 -1.52534e+04 -1.25938e+05 3.15157e+04 -9.44222e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 7.79137e-01 1.97309e-04 DD step 21817999 load imb.: force 18.0% Step Time Lambda 21818000 436360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08350e+03 1.23424e+04 4.29230e+01 4.86417e+01 -9.13992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51475e+04 -1.53490e+04 -1.26378e+05 3.15537e+04 -9.48247e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 4.84398e+01 2.03993e-04 DD step 21818499 load imb.: force 21.0% Step Time Lambda 21818500 436370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02167e+03 1.23626e+04 3.82519e+01 5.52402e+01 -9.15415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48725e+04 -1.53522e+04 -1.26288e+05 3.13238e+04 -9.49646e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 -5.72337e+01 1.86647e-04 DD step 21818999 load imb.: force 18.7% Step Time Lambda 21819000 436380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10121e+03 1.21089e+04 3.07150e+01 5.33379e+01 -9.15548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40806e+04 -1.52365e+04 -1.25578e+05 3.12584e+04 -9.43193e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 -2.51277e+01 1.96565e-04 DD step 21819499 load imb.: force 19.4% Step Time Lambda 21819500 436390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93943e+03 1.24497e+04 2.54666e+01 4.79176e+01 -9.14095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54486e+04 -1.52986e+04 -1.26694e+05 3.17052e+04 -9.49891e+04 Temperature Pressure (bar) Constr. rmsd 3.03276e+02 3.57705e+01 2.14519e-04 DD step 21819999 load imb.: force 19.5% Step Time Lambda 21820000 436400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27450e+03 1.21483e+04 3.82691e+01 6.32626e+01 -9.09327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48529e+04 -1.52421e+04 -1.25503e+05 3.15425e+04 -9.39608e+04 Temperature Pressure (bar) Constr. rmsd 3.01720e+02 -3.69813e+01 1.92346e-04 DD step 21820499 load imb.: force 18.6% Step Time Lambda 21820500 436410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29616e+03 1.21550e+04 2.55183e+01 6.64943e+01 -9.09234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43443e+04 -1.51066e+04 -1.24831e+05 3.15185e+04 -9.33126e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 -9.78851e+01 2.00749e-04 DD step 21820999 load imb.: force 19.0% Step Time Lambda 21821000 436420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98299e+03 1.20323e+04 4.74020e+01 4.73360e+01 -9.10486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42506e+04 -1.51529e+04 -1.25342e+05 3.11579e+04 -9.41842e+04 Temperature Pressure (bar) Constr. rmsd 2.98041e+02 -1.23279e+02 1.73610e-04 DD step 21821499 load imb.: force 18.1% Step Time Lambda 21821500 436430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05819e+03 1.20168e+04 4.42386e+01 4.91921e+01 -9.10326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45644e+04 -1.52520e+04 -1.25681e+05 3.16203e+04 -9.40603e+04 Temperature Pressure (bar) Constr. rmsd 3.02464e+02 1.64958e+01 1.87522e-04 DD step 21821999 load imb.: force 17.3% Step Time Lambda 21822000 436440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08163e+03 1.22438e+04 2.80975e+01 6.24688e+01 -9.16551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47166e+04 -1.52753e+04 -1.26231e+05 3.14428e+04 -9.47882e+04 Temperature Pressure (bar) Constr. rmsd 3.00766e+02 -6.00432e+01 2.01144e-04 DD step 21822499 load imb.: force 17.7% Step Time Lambda 21822500 436450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04588e+03 1.23411e+04 3.05513e+01 6.73370e+01 -9.07388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55015e+04 -1.52784e+04 -1.26034e+05 3.11775e+04 -9.48563e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 5.88435e+01 2.00500e-04 DD step 21822999 load imb.: force 16.9% Step Time Lambda 21823000 436460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13434e+03 1.22274e+04 3.25140e+01 5.40122e+01 -9.12313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43742e+04 -1.52540e+04 -1.25411e+05 3.18171e+04 -9.35941e+04 Temperature Pressure (bar) Constr. rmsd 3.04346e+02 -7.91990e+01 1.87802e-04 DD step 21823499 load imb.: force 21.5% Step Time Lambda 21823500 436470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09969e+03 1.21624e+04 3.13955e+01 5.45095e+01 -9.11885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46142e+04 -1.51444e+04 -1.25599e+05 3.14491e+04 -9.41501e+04 Temperature Pressure (bar) Constr. rmsd 3.00826e+02 1.15635e+02 1.98620e-04 DD step 21823999 load imb.: force 17.7% Step Time Lambda 21824000 436480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03231e+03 1.23310e+04 2.72544e+01 6.12314e+01 -9.07937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49301e+04 -1.53586e+04 -1.25631e+05 3.14428e+04 -9.41878e+04 Temperature Pressure (bar) Constr. rmsd 3.00766e+02 -4.67409e+01 1.98303e-04 DD step 21824499 load imb.: force 20.1% Step Time Lambda 21824500 436490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91329e+03 1.22616e+04 4.26498e+01 4.34882e+01 -9.09778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53393e+04 -1.52866e+04 -1.26343e+05 3.10594e+04 -9.52833e+04 Temperature Pressure (bar) Constr. rmsd 2.97099e+02 -3.68478e+01 1.90916e-04 DD step 21824999 load imb.: force 19.2% Step Time Lambda 21825000 436500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13336e+03 1.22937e+04 4.03505e+01 4.06585e+01 -9.09712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52424e+04 -1.53024e+04 -1.26008e+05 3.10290e+04 -9.49790e+04 Temperature Pressure (bar) Constr. rmsd 2.96807e+02 -1.86682e+01 1.84717e-04 DD step 21825499 load imb.: force 18.3% Step Time Lambda 21825500 436510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00179e+03 1.22497e+04 3.09334e+01 5.84291e+01 -9.08883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50199e+04 -1.51394e+04 -1.25707e+05 3.15143e+04 -9.41925e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 1.18032e+02 2.07313e-04 DD step 21825999 load imb.: force 20.3% Step Time Lambda 21826000 436520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16063e+03 1.22602e+04 2.87922e+01 6.21428e+01 -9.09621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46039e+04 -1.52959e+04 -1.25350e+05 3.13629e+04 -9.39873e+04 Temperature Pressure (bar) Constr. rmsd 3.00001e+02 -4.82570e+00 1.93468e-04 DD step 21826499 load imb.: force 20.8% Step Time Lambda 21826500 436530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15404e+03 1.21708e+04 5.70102e+01 6.33227e+01 -9.15547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46342e+04 -1.52443e+04 -1.25988e+05 3.16682e+04 -9.43197e+04 Temperature Pressure (bar) Constr. rmsd 3.02922e+02 8.25135e+01 2.02874e-04 DD step 21826999 load imb.: force 19.5% Step Time Lambda 21827000 436540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10217e+03 1.22445e+04 4.56374e+01 6.86062e+01 -9.07780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50010e+04 -1.52318e+04 -1.25550e+05 3.12661e+04 -9.42838e+04 Temperature Pressure (bar) Constr. rmsd 2.99075e+02 7.87784e+01 2.06451e-04 DD step 21827499 load imb.: force 17.0% Step Time Lambda 21827500 436550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28559e+03 1.21845e+04 2.35530e+01 7.05448e+01 -9.16191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49510e+04 -1.51692e+04 -1.26175e+05 3.10744e+04 -9.51008e+04 Temperature Pressure (bar) Constr. rmsd 2.97242e+02 3.27213e+01 1.98929e-04 DD step 21827999 load imb.: force 19.7% Step Time Lambda 21828000 436560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08825e+03 1.21294e+04 4.69288e+01 6.57289e+01 -9.09551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44882e+04 -1.52208e+04 -1.25334e+05 3.14467e+04 -9.38870e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 4.62498e+01 1.90928e-04 DD step 21828499 load imb.: force 19.4% Step Time Lambda 21828500 436570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00393e+03 1.21476e+04 3.01676e+01 6.90989e+01 -9.12798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50186e+04 -1.51963e+04 -1.26244e+05 3.10932e+04 -9.51507e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 3.02793e+01 1.87304e-04 DD step 21828999 load imb.: force 19.1% Step Time Lambda 21829000 436580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09553e+03 1.22301e+04 5.10615e+01 4.46909e+01 -9.11201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48010e+04 -1.52803e+04 -1.25780e+05 3.09116e+04 -9.48683e+04 Temperature Pressure (bar) Constr. rmsd 2.95685e+02 -2.30556e+01 1.89929e-04 DD step 21829499 load imb.: force 20.0% Step Time Lambda 21829500 436590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15504e+03 1.20960e+04 5.03267e+01 6.56819e+01 -9.10219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44270e+04 -1.52681e+04 -1.25350e+05 3.19060e+04 -9.34439e+04 Temperature Pressure (bar) Constr. rmsd 3.05196e+02 3.84684e+01 2.04300e-04 DD step 21829999 load imb.: force 18.8% Step Time Lambda 21830000 436600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00386e+03 1.20764e+04 3.62002e+01 6.02367e+01 -9.10414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44967e+04 -1.52224e+04 -1.25584e+05 3.11773e+04 -9.44066e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 -4.14672e+01 2.02008e-04 DD step 21830499 load imb.: force 17.0% Step Time Lambda 21830500 436610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03907e+03 1.21929e+04 3.72765e+01 5.23852e+01 -9.15776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48962e+04 -1.52233e+04 -1.26375e+05 3.13770e+04 -9.49984e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 4.07443e+00 1.98011e-04 DD step 21830999 load imb.: force 23.6% Step Time Lambda 21831000 436620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87265e+03 1.21473e+04 3.53645e+01 6.45134e+01 -9.03326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49326e+04 -1.52848e+04 -1.25430e+05 3.12733e+04 -9.41569e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 -4.28459e+01 2.12507e-04 DD step 21831499 load imb.: force 19.9% Step Time Lambda 21831500 436630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91535e+03 1.22993e+04 3.53484e+01 6.30981e+01 -9.07873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47644e+04 -1.51823e+04 -1.25421e+05 3.06696e+04 -9.47513e+04 Temperature Pressure (bar) Constr. rmsd 2.93369e+02 -5.84664e+01 1.87085e-04 DD step 21831999 load imb.: force 23.4% Step Time Lambda 21832000 436640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90911e+03 1.22646e+04 3.37543e+01 5.95624e+01 -9.13574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45867e+04 -1.52976e+04 -1.25975e+05 3.17331e+04 -9.42416e+04 Temperature Pressure (bar) Constr. rmsd 3.03543e+02 -1.06496e+01 1.84637e-04 DD step 21832499 load imb.: force 19.4% Step Time Lambda 21832500 436650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90032e+03 1.22510e+04 3.96804e+01 4.82233e+01 -9.13585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.50658e+04 -1.25955e+05 3.17718e+04 -9.41835e+04 Temperature Pressure (bar) Constr. rmsd 3.03912e+02 -9.83817e+01 1.96261e-04 DD step 21832999 load imb.: force 18.6% Step Time Lambda 21833000 436660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06665e+03 1.21909e+04 4.25367e+01 6.61633e+01 -9.04351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49747e+04 -1.53007e+04 -1.25344e+05 3.14259e+04 -9.39184e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 1.35290e+01 1.96982e-04 DD step 21833499 load imb.: force 20.2% Step Time Lambda 21833500 436670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07229e+03 1.23520e+04 2.48287e+01 7.21268e+01 -9.14793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45034e+04 -1.54255e+04 -1.25887e+05 3.13857e+04 -9.45013e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 -3.13102e+01 1.94194e-04 DD step 21833999 load imb.: force 23.3% Step Time Lambda 21834000 436680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15208e+03 1.24190e+04 4.96739e+01 8.64425e+01 -9.13891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44799e+04 -1.53202e+04 -1.25482e+05 3.11614e+04 -9.43206e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 2.64864e+01 1.83207e-04 DD step 21834499 load imb.: force 19.0% Step Time Lambda 21834500 436690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11366e+03 1.22009e+04 1.58051e+01 6.08594e+01 -9.13599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47696e+04 -1.50407e+04 -1.25779e+05 3.18919e+04 -9.38871e+04 Temperature Pressure (bar) Constr. rmsd 3.05061e+02 4.42813e+01 1.90710e-04 DD step 21834999 load imb.: force 20.7% Step Time Lambda 21835000 436700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01205e+03 1.24735e+04 3.80381e+01 6.69925e+01 -9.09534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53933e+04 -1.52427e+04 -1.25999e+05 3.19816e+04 -9.40173e+04 Temperature Pressure (bar) Constr. rmsd 3.05920e+02 1.13703e+02 1.98886e-04 DD step 21835499 load imb.: force 19.2% Step Time Lambda 21835500 436710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88474e+03 1.24474e+04 4.35650e+01 8.14130e+01 -9.08876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48670e+04 -1.52407e+04 -1.25538e+05 3.15832e+04 -9.39550e+04 Temperature Pressure (bar) Constr. rmsd 3.02108e+02 3.44351e+01 2.01907e-04 DD step 21835999 load imb.: force 18.9% Step Time Lambda 21836000 436720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03287e+03 1.23060e+04 3.00850e+01 7.82098e+01 -9.11762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49086e+04 -1.52793e+04 -1.25917e+05 3.16447e+04 -9.42722e+04 Temperature Pressure (bar) Constr. rmsd 3.02697e+02 -7.43743e+01 1.90135e-04 DD step 21836499 load imb.: force 21.1% Step Time Lambda 21836500 436730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13911e+03 1.22952e+04 3.17028e+01 6.58722e+01 -9.07630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48264e+04 -1.52296e+04 -1.25287e+05 3.13927e+04 -9.38944e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 2.67468e+00 2.01991e-04 DD step 21836999 load imb.: force 21.2% Step Time Lambda 21837000 436740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94175e+03 1.22888e+04 3.44963e+01 6.49361e+01 -9.10617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49371e+04 -1.52497e+04 -1.25918e+05 3.12758e+04 -9.46427e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 7.50883e+01 1.86631e-04 DD step 21837499 load imb.: force 21.1% Step Time Lambda 21837500 436750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04914e+03 1.22193e+04 2.50414e+01 5.64627e+01 -9.06392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51235e+04 -1.52887e+04 -1.25701e+05 3.15749e+04 -9.41265e+04 Temperature Pressure (bar) Constr. rmsd 3.02030e+02 -2.57363e+00 1.98379e-04 DD step 21837999 load imb.: force 19.6% Step Time Lambda 21838000 436760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03668e+03 1.20768e+04 3.50735e+01 6.28993e+01 -9.11406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42909e+04 -1.50657e+04 -1.25286e+05 3.07022e+04 -9.45836e+04 Temperature Pressure (bar) Constr. rmsd 2.93681e+02 5.94866e+01 1.92363e-04 DD step 21838499 load imb.: force 19.9% Step Time Lambda 21838500 436770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97919e+03 1.21373e+04 4.37594e+01 7.32648e+01 -9.08537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45083e+04 -1.52052e+04 -1.25334e+05 3.17554e+04 -9.35782e+04 Temperature Pressure (bar) Constr. rmsd 3.03756e+02 -2.79560e+01 1.88667e-04 DD step 21838999 load imb.: force 19.9% Step Time Lambda 21839000 436780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89968e+03 1.22485e+04 3.47613e+01 6.07614e+01 -9.09423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46094e+04 -1.53067e+04 -1.25615e+05 3.15043e+04 -9.41105e+04 Temperature Pressure (bar) Constr. rmsd 3.01354e+02 1.47055e+02 1.94864e-04 DD step 21839499 load imb.: force 20.0% Step Time Lambda 21839500 436790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29647e+03 1.25034e+04 4.51560e+01 5.51175e+01 -9.14419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48144e+04 -1.54313e+04 -1.25787e+05 3.13594e+04 -9.44280e+04 Temperature Pressure (bar) Constr. rmsd 2.99968e+02 -3.72627e+01 1.93414e-04 DD step 21839999 load imb.: force 20.6% Step Time Lambda 21840000 436800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26507e+03 1.20637e+04 3.05139e+01 5.86115e+01 -9.08856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49419e+04 -1.53551e+04 -1.25765e+05 3.12228e+04 -9.45420e+04 Temperature Pressure (bar) Constr. rmsd 2.98661e+02 6.93651e-01 1.90569e-04 DD step 21840499 load imb.: force 20.5% Step Time Lambda 21840500 436810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17490e+03 1.23282e+04 2.64922e+01 6.59227e+01 -9.07816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43900e+04 -1.53121e+04 -1.24888e+05 3.08379e+04 -9.40503e+04 Temperature Pressure (bar) Constr. rmsd 2.94979e+02 1.03613e+02 1.91671e-04 DD step 21840999 load imb.: force 21.3% Step Time Lambda 21841000 436820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09090e+03 1.22085e+04 5.09716e+01 6.45507e+01 -9.11238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44635e+04 -1.53286e+04 -1.25501e+05 3.15380e+04 -9.39629e+04 Temperature Pressure (bar) Constr. rmsd 3.01677e+02 8.30153e+01 2.13608e-04 DD step 21841499 load imb.: force 21.5% Step Time Lambda 21841500 436830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22537e+03 1.20307e+04 4.85326e+01 5.78351e+01 -9.11826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41540e+04 -1.51784e+04 -1.25153e+05 3.13525e+04 -9.38000e+04 Temperature Pressure (bar) Constr. rmsd 2.99902e+02 -1.33963e+02 2.02394e-04 DD step 21841999 load imb.: force 24.3% Step Time Lambda 21842000 436840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19517e+03 1.22826e+04 3.19239e+01 6.09517e+01 -9.07984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50823e+04 -1.53442e+04 -1.25654e+05 3.17693e+04 -9.38850e+04 Temperature Pressure (bar) Constr. rmsd 3.03889e+02 -1.29671e+01 1.85688e-04 DD step 21842499 load imb.: force 19.7% Step Time Lambda 21842500 436850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08952e+03 1.24475e+04 4.11902e+01 6.08596e+01 -9.07787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50066e+04 -1.54345e+04 -1.25581e+05 3.16988e+04 -9.38820e+04 Temperature Pressure (bar) Constr. rmsd 3.03214e+02 5.27629e+01 1.92009e-04 DD step 21842999 load imb.: force 21.3% Step Time Lambda 21843000 436860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96870e+03 1.22102e+04 3.58130e+01 6.61083e+01 -9.05694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48364e+04 -1.53256e+04 -1.25451e+05 3.22194e+04 -9.32311e+04 Temperature Pressure (bar) Constr. rmsd 3.08194e+02 9.48462e+01 1.98396e-04 DD step 21843499 load imb.: force 18.9% Step Time Lambda 21843500 436870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10222e+03 1.21236e+04 3.71521e+01 4.87584e+01 -9.13437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43874e+04 -1.52562e+04 -1.25676e+05 3.16806e+04 -9.39950e+04 Temperature Pressure (bar) Constr. rmsd 3.03040e+02 -5.12302e+01 1.96628e-04 DD step 21843999 load imb.: force 19.4% Step Time Lambda 21844000 436880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23406e+03 1.22416e+04 3.03840e+01 6.13882e+01 -9.14153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37949e+04 -1.51692e+04 -1.24812e+05 3.14142e+04 -9.33978e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 -7.64716e+01 1.96046e-04 DD step 21844499 load imb.: force 21.0% Step Time Lambda 21844500 436890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04560e+03 1.22711e+04 2.70608e+01 6.62227e+01 -9.14002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41270e+04 -1.51450e+04 -1.25262e+05 3.11774e+04 -9.40848e+04 Temperature Pressure (bar) Constr. rmsd 2.98227e+02 -3.48874e+01 1.96828e-04 DD step 21844999 load imb.: force 19.8% Step Time Lambda 21845000 436900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22293e+03 1.20616e+04 3.86632e+01 4.87433e+01 -9.10463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47774e+04 -1.52583e+04 -1.25710e+05 3.17166e+04 -9.39934e+04 Temperature Pressure (bar) Constr. rmsd 3.03385e+02 1.90750e+01 2.13806e-04 DD step 21845499 load imb.: force 20.9% Step Time Lambda 21845500 436910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02741e+03 1.20313e+04 2.51610e+01 6.47048e+01 -9.13297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46767e+04 -1.52771e+04 -1.26135e+05 3.10509e+04 -9.50840e+04 Temperature Pressure (bar) Constr. rmsd 2.97017e+02 5.08273e+01 1.87703e-04 DD step 21845999 load imb.: force 16.5% Step Time Lambda 21846000 436920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03281e+03 1.22872e+04 4.17976e+01 4.46955e+01 -9.11614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46034e+04 -1.52798e+04 -1.25638e+05 3.10017e+04 -9.46364e+04 Temperature Pressure (bar) Constr. rmsd 2.96547e+02 5.77206e+01 1.84722e-04 DD step 21846499 load imb.: force 20.7% Step Time Lambda 21846500 436930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05714e+03 1.23984e+04 2.29951e+01 8.25166e+01 -9.13056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48274e+04 -1.52427e+04 -1.25815e+05 3.15594e+04 -9.42552e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 4.41643e+01 1.92608e-04 DD step 21846999 load imb.: force 20.9% Step Time Lambda 21847000 436940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02996e+03 1.23367e+04 2.91652e+01 6.02966e+01 -9.07866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46840e+04 -1.54026e+04 -1.25417e+05 3.14353e+04 -9.39817e+04 Temperature Pressure (bar) Constr. rmsd 3.00694e+02 -1.95951e+01 2.11830e-04 DD step 21847499 load imb.: force 18.6% Step Time Lambda 21847500 436950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02274e+03 1.22982e+04 2.80119e+01 3.53232e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49065e+04 -1.53552e+04 -1.26068e+05 3.14600e+04 -9.46080e+04 Temperature Pressure (bar) Constr. rmsd 3.00930e+02 -3.40689e+01 1.96000e-04 DD step 21847999 load imb.: force 18.4% Step Time Lambda 21848000 436960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05977e+03 1.22645e+04 2.72751e+01 6.64520e+01 -9.12753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50951e+04 -1.51286e+04 -1.26081e+05 3.13204e+04 -9.47607e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 7.48595e+01 1.94337e-04 DD step 21848499 load imb.: force 16.3% Step Time Lambda 21848500 436970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32335e+03 1.23508e+04 4.19027e+01 5.15106e+01 -9.14900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50537e+04 -1.54171e+04 -1.26193e+05 3.13097e+04 -9.48837e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 -2.01965e+01 1.97803e-04 DD step 21848999 load imb.: force 17.0% Step Time Lambda 21849000 436980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16876e+03 1.20536e+04 2.05085e+01 4.95238e+01 -9.07165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46997e+04 -1.52172e+04 -1.25341e+05 3.12682e+04 -9.40729e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 -2.23736e+01 1.81513e-04 DD step 21849499 load imb.: force 20.4% Step Time Lambda 21849500 436990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03525e+03 1.22959e+04 1.92368e+01 6.53443e+01 -9.17062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46976e+04 -1.52640e+04 -1.26252e+05 3.17265e+04 -9.45256e+04 Temperature Pressure (bar) Constr. rmsd 3.03479e+02 -5.70193e-01 1.97342e-04 DD step 21849999 load imb.: force 19.9% Step Time Lambda 21850000 437000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91489e+03 1.22832e+04 2.46652e+01 4.56858e+01 -9.11487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47828e+04 -1.51266e+04 -1.25790e+05 3.13846e+04 -9.44051e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 -1.42832e+01 1.98104e-04 DD step 21850499 load imb.: force 21.7% Step Time Lambda 21850500 437010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21222e+03 1.21475e+04 3.94387e+01 4.91374e+01 -9.09506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46491e+04 -1.51813e+04 -1.25333e+05 3.13222e+04 -9.40104e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 3.58056e+01 1.92066e-04 DD step 21850999 load imb.: force 17.4% Step Time Lambda 21851000 437020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16565e+03 1.22160e+04 2.49832e+01 5.84456e+01 -9.13612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47575e+04 -1.52810e+04 -1.25935e+05 3.05250e+04 -9.54097e+04 Temperature Pressure (bar) Constr. rmsd 2.91987e+02 -3.60620e+00 1.86166e-04 DD step 21851499 load imb.: force 19.8% Step Time Lambda 21851500 437030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41845e+03 1.22741e+04 3.94532e+01 7.77340e+01 -9.11102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46267e+04 -1.53856e+04 -1.25313e+05 3.14597e+04 -9.38531e+04 Temperature Pressure (bar) Constr. rmsd 3.00927e+02 -7.74056e+00 1.90728e-04 DD step 21851999 load imb.: force 17.6% Step Time Lambda 21852000 437040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13410e+03 1.20689e+04 2.28027e+01 7.27846e+01 -9.07393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47774e+04 -1.52219e+04 -1.25440e+05 3.12337e+04 -9.42062e+04 Temperature Pressure (bar) Constr. rmsd 2.98765e+02 1.10582e+02 1.78031e-04 DD step 21852499 load imb.: force 17.4% Step Time Lambda 21852500 437050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13123e+03 1.24094e+04 3.01845e+01 9.27341e+01 -9.13343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55558e+04 -1.54845e+04 -1.26711e+05 3.14138e+04 -9.52973e+04 Temperature Pressure (bar) Constr. rmsd 3.00488e+02 -9.36888e+00 1.99728e-04 DD step 21852999 load imb.: force 20.4% Step Time Lambda 21853000 437060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18395e+03 1.21110e+04 3.54679e+01 6.89705e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43994e+04 -1.51109e+04 -1.25189e+05 3.16758e+04 -9.35135e+04 Temperature Pressure (bar) Constr. rmsd 3.02995e+02 5.90102e+01 1.96787e-04 DD step 21853499 load imb.: force 17.7% Step Time Lambda 21853500 437070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22608e+03 1.20761e+04 2.63821e+01 6.68479e+01 -9.08504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48142e+04 -1.51580e+04 -1.25427e+05 3.13554e+04 -9.40717e+04 Temperature Pressure (bar) Constr. rmsd 2.99930e+02 1.00352e+02 1.98255e-04 DD step 21853999 load imb.: force 21.6% Step Time Lambda 21854000 437080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26028e+03 1.24194e+04 3.39006e+01 8.66002e+01 -9.13447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48158e+04 -1.53226e+04 -1.25683e+05 3.18178e+04 -9.38652e+04 Temperature Pressure (bar) Constr. rmsd 3.04352e+02 5.50056e+01 2.01166e-04 DD step 21854499 load imb.: force 18.4% Step Time Lambda 21854500 437090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09544e+03 1.23707e+04 3.55212e+01 5.73831e+01 -9.08715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46845e+04 -1.51846e+04 -1.25182e+05 3.15601e+04 -9.36216e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 4.82550e+01 1.95702e-04 DD step 21854999 load imb.: force 22.6% Step Time Lambda 21855000 437100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06727e+03 1.23280e+04 3.93911e+01 8.78539e+01 -9.11138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53329e+04 -1.52929e+04 -1.26217e+05 3.11293e+04 -9.50877e+04 Temperature Pressure (bar) Constr. rmsd 2.97767e+02 7.33578e+01 2.01130e-04 DD step 21855499 load imb.: force 19.3% Step Time Lambda 21855500 437110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16717e+03 1.24222e+04 3.17699e+01 7.23492e+01 -9.14149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49984e+04 -1.54217e+04 -1.26141e+05 3.11821e+04 -9.49594e+04 Temperature Pressure (bar) Constr. rmsd 2.98272e+02 -8.83652e+01 1.86348e-04 DD step 21855999 load imb.: force 17.7% Step Time Lambda 21856000 437120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94287e+03 1.23423e+04 1.98957e+01 6.47565e+01 -9.04914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49425e+04 -1.52715e+04 -1.25336e+05 3.12538e+04 -9.40818e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 -3.43352e+01 2.01980e-04 DD step 21856499 load imb.: force 17.9% Step Time Lambda 21856500 437130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95748e+03 1.22265e+04 3.45984e+01 6.09390e+01 -9.12200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51296e+04 -1.52770e+04 -1.26347e+05 3.17214e+04 -9.46258e+04 Temperature Pressure (bar) Constr. rmsd 3.03431e+02 1.48337e+01 2.04661e-04 DD step 21856999 load imb.: force 19.6% Step Time Lambda 21857000 437140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99392e+03 1.21219e+04 2.34285e+01 5.38480e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49584e+04 -1.51499e+04 -1.25973e+05 3.11281e+04 -9.48452e+04 Temperature Pressure (bar) Constr. rmsd 2.97755e+02 9.61383e+01 1.91397e-04 DD step 21857499 load imb.: force 22.9% Step Time Lambda 21857500 437150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06789e+03 1.21788e+04 2.56382e+01 6.03971e+01 -9.17020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53055e+04 -1.52212e+04 -1.26896e+05 3.18556e+04 -9.50404e+04 Temperature Pressure (bar) Constr. rmsd 3.04714e+02 -4.15566e+01 1.97779e-04 DD step 21857999 load imb.: force 21.7% Step Time Lambda 21858000 437160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99185e+03 1.22304e+04 2.76527e+01 7.58675e+01 -9.13242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50965e+04 -1.52150e+04 -1.26310e+05 3.15133e+04 -9.47967e+04 Temperature Pressure (bar) Constr. rmsd 3.01440e+02 -3.00042e+00 1.79522e-04 DD step 21858499 load imb.: force 20.8% Step Time Lambda 21858500 437170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05806e+03 1.23667e+04 2.73508e+01 7.16027e+01 -9.10101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45124e+04 -1.53427e+04 -1.25342e+05 3.13850e+04 -9.39565e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 -5.00228e+00 1.99504e-04 DD step 21858999 load imb.: force 18.6% Step Time Lambda 21859000 437180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99356e+03 1.21001e+04 3.34204e+01 7.79511e+01 -9.09516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52342e+04 -1.51868e+04 -1.26168e+05 3.15141e+04 -9.46535e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 3.19871e+01 1.98021e-04 DD step 21859499 load imb.: force 22.7% Step Time Lambda 21859500 437190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26479e+03 1.23368e+04 3.92894e+01 5.26641e+01 -9.13721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50414e+04 -1.54272e+04 -1.26147e+05 3.16229e+04 -9.45242e+04 Temperature Pressure (bar) Constr. rmsd 3.02488e+02 6.50591e+01 2.00611e-04 DD step 21859999 load imb.: force 19.5% Step Time Lambda 21860000 437200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21502e+03 1.22294e+04 1.76125e+01 5.39042e+01 -9.14350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50297e+04 -1.53510e+04 -1.26300e+05 3.09394e+04 -9.53603e+04 Temperature Pressure (bar) Constr. rmsd 2.95951e+02 -1.73255e+01 1.96852e-04 DD step 21860499 load imb.: force 18.6% Step Time Lambda 21860500 437210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03160e+03 1.25196e+04 2.18732e+01 4.80584e+01 -9.08025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51636e+04 -1.54025e+04 -1.25748e+05 3.12371e+04 -9.45104e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 -4.08337e+01 1.90914e-04 DD step 21860999 load imb.: force 17.3% Step Time Lambda 21861000 437220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89993e+03 1.23059e+04 3.85770e+01 5.51570e+01 -9.12150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49797e+04 -1.53228e+04 -1.26218e+05 3.12838e+04 -9.49341e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 -6.68226e+01 2.07802e-04 DD step 21861499 load imb.: force 19.8% Step Time Lambda 21861500 437230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13740e+03 1.23305e+04 2.63204e+01 6.54688e+01 -9.18644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47334e+04 -1.53176e+04 -1.26356e+05 3.17250e+04 -9.46308e+04 Temperature Pressure (bar) Constr. rmsd 3.03465e+02 -4.59003e+01 1.94545e-04 DD step 21861999 load imb.: force 18.6% Step Time Lambda 21862000 437240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93539e+03 1.22474e+04 2.16525e+01 8.16097e+01 -9.10175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50844e+04 -1.52266e+04 -1.26042e+05 3.13808e+04 -9.46616e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 2.03680e+01 2.00085e-04 DD step 21862499 load imb.: force 21.0% Step Time Lambda 21862500 437250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07544e+03 1.24136e+04 2.52086e+01 7.78334e+01 -9.14268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53407e+04 -1.53913e+04 -1.26567e+05 3.16460e+04 -9.49207e+04 Temperature Pressure (bar) Constr. rmsd 3.02709e+02 5.26458e+01 1.92334e-04 DD step 21862999 load imb.: force 22.4% Step Time Lambda 21863000 437260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99015e+03 1.22505e+04 2.68970e+01 6.52714e+01 -9.14046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48208e+04 -1.52378e+04 -1.26130e+05 3.15354e+04 -9.45949e+04 Temperature Pressure (bar) Constr. rmsd 3.01652e+02 -6.36795e+01 1.95176e-04 DD step 21863499 load imb.: force 21.7% Step Time Lambda 21863500 437270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13472e+03 1.23863e+04 2.89642e+01 6.48438e+01 -9.08414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52133e+04 -1.54631e+04 -1.25903e+05 3.14444e+04 -9.44586e+04 Temperature Pressure (bar) Constr. rmsd 3.00781e+02 -1.26395e+01 1.98607e-04 DD step 21863999 load imb.: force 20.6% Step Time Lambda 21864000 437280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18306e+03 1.21902e+04 1.83681e+01 6.92105e+01 -9.07458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45215e+04 -1.53078e+04 -1.25114e+05 3.12794e+04 -9.38349e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 6.07261e+01 2.01644e-04 DD step 21864499 load imb.: force 20.9% Step Time Lambda 21864500 437290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00498e+03 1.22823e+04 4.59587e+01 4.89080e+01 -9.09973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45687e+04 -1.52636e+04 -1.25447e+05 3.12735e+04 -9.41740e+04 Temperature Pressure (bar) Constr. rmsd 2.99146e+02 -5.68332e+01 1.94971e-04 DD step 21864999 load imb.: force 21.8% Step Time Lambda 21865000 437300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08817e+03 1.21672e+04 1.78767e+01 8.24369e+01 -9.09680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48353e+04 -1.51503e+04 -1.25598e+05 3.20539e+04 -9.35440e+04 Temperature Pressure (bar) Constr. rmsd 3.06611e+02 4.34105e+00 2.11703e-04 DD step 21865499 load imb.: force 22.0% Step Time Lambda 21865500 437310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08662e+03 1.22447e+04 3.41244e+01 6.96373e+01 -9.15193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53335e+04 -1.53153e+04 -1.26733e+05 3.17879e+04 -9.49452e+04 Temperature Pressure (bar) Constr. rmsd 3.04067e+02 -4.05703e+01 1.98928e-04 DD step 21865999 load imb.: force 19.5% Step Time Lambda 21866000 437320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08856e+03 1.24630e+04 4.14445e+01 5.17257e+01 -9.13960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55592e+04 -1.53855e+04 -1.26696e+05 3.16615e+04 -9.50345e+04 Temperature Pressure (bar) Constr. rmsd 3.02858e+02 -5.33121e+01 1.91688e-04 DD step 21866499 load imb.: force 17.8% Step Time Lambda 21866500 437330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06039e+03 1.21951e+04 3.28446e+01 8.27369e+01 -9.11940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44287e+04 -1.52477e+04 -1.25499e+05 3.14372e+04 -9.40622e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 -4.82460e+01 1.86186e-04 DD step 21866999 load imb.: force 21.3% Step Time Lambda 21867000 437340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96509e+03 1.23758e+04 3.64191e+01 7.61514e+01 -9.13611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53777e+04 -1.52148e+04 -1.26500e+05 3.11255e+04 -9.53745e+04 Temperature Pressure (bar) Constr. rmsd 2.97730e+02 8.51123e+01 2.00808e-04 DD step 21867499 load imb.: force 19.7% Step Time Lambda 21867500 437350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07670e+03 1.20041e+04 1.95138e+01 6.77870e+01 -9.14889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45440e+04 -1.51792e+04 -1.26044e+05 3.07484e+04 -9.52956e+04 Temperature Pressure (bar) Constr. rmsd 2.94123e+02 -1.46852e+00 1.95184e-04 DD step 21867999 load imb.: force 25.3% Step Time Lambda 21868000 437360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99557e+03 1.21451e+04 2.99669e+01 5.40708e+01 -9.13266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49289e+04 -1.52081e+04 -1.26239e+05 3.15274e+04 -9.47115e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -7.82915e+01 1.92185e-04 DD step 21868499 load imb.: force 19.8% Step Time Lambda 21868500 437370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10011e+03 1.21154e+04 3.77267e+01 7.24001e+01 -9.11108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51356e+04 -1.51637e+04 -1.26084e+05 3.13992e+04 -9.46853e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 -9.77419e+01 1.88460e-04 DD step 21868999 load imb.: force 20.0% Step Time Lambda 21869000 437380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18785e+03 1.22284e+04 3.54684e+01 5.99069e+01 -9.12624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47640e+04 -1.53148e+04 -1.25830e+05 3.13047e+04 -9.45249e+04 Temperature Pressure (bar) Constr. rmsd 2.99445e+02 3.84407e+00 2.00225e-04 DD step 21869499 load imb.: force 20.2% Step Time Lambda 21869500 437390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98330e+03 1.21738e+04 2.18131e+01 7.20179e+01 -9.17226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40733e+04 -1.51101e+04 -1.25655e+05 3.13145e+04 -9.43406e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 -3.87951e+01 1.91254e-04 DD step 21869999 load imb.: force 19.2% Step Time Lambda 21870000 437400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10535e+03 1.22634e+04 2.42857e+01 4.98444e+01 -9.09642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51070e+04 -1.53067e+04 -1.25935e+05 3.14642e+04 -9.44709e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 -2.53376e+01 2.02150e-04 DD step 21870499 load imb.: force 21.0% Step Time Lambda 21870500 437410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99800e+03 1.21948e+04 3.03753e+01 6.71803e+01 -9.09025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44926e+04 -1.52718e+04 -1.25377e+05 3.09187e+04 -9.44579e+04 Temperature Pressure (bar) Constr. rmsd 2.95752e+02 7.67153e+00 1.83802e-04 DD step 21870999 load imb.: force 17.0% Step Time Lambda 21871000 437420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15588e+03 1.24079e+04 2.95829e+01 5.97426e+01 -9.10052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48190e+04 -1.52623e+04 -1.25433e+05 3.17898e+04 -9.36435e+04 Temperature Pressure (bar) Constr. rmsd 3.04085e+02 3.09979e+01 2.03452e-04 DD step 21871499 load imb.: force 18.2% Step Time Lambda 21871500 437430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02097e+03 1.22743e+04 2.88724e+01 5.02634e+01 -9.06873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45979e+04 -1.54412e+04 -1.25352e+05 3.16082e+04 -9.37438e+04 Temperature Pressure (bar) Constr. rmsd 3.02348e+02 5.33725e+01 2.04013e-04 DD step 21871999 load imb.: force 21.0% Step Time Lambda 21872000 437440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19511e+03 1.23587e+04 2.87160e+01 6.80604e+01 -9.09648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53001e+04 -1.53880e+04 -1.26002e+05 3.20909e+04 -9.39114e+04 Temperature Pressure (bar) Constr. rmsd 3.06965e+02 -5.85268e+01 1.96249e-04 DD step 21872499 load imb.: force 19.6% Step Time Lambda 21872500 437450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06481e+03 1.23166e+04 3.82993e+01 5.66970e+01 -9.11762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51004e+04 -1.52989e+04 -1.26099e+05 3.12000e+04 -9.48991e+04 Temperature Pressure (bar) Constr. rmsd 2.98444e+02 -2.34976e+01 2.04036e-04 DD step 21872999 load imb.: force 20.5% Step Time Lambda 21873000 437460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97012e+03 1.22033e+04 2.66716e+01 6.52113e+01 -9.10054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44503e+04 -1.51541e+04 -1.25345e+05 3.14712e+04 -9.38735e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 -2.22464e+01 2.02716e-04 DD step 21873499 load imb.: force 19.4% Step Time Lambda 21873500 437470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28924e+03 1.22486e+04 3.04286e+01 5.35641e+01 -9.10626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49698e+04 -1.52526e+04 -1.25663e+05 3.15917e+04 -9.40714e+04 Temperature Pressure (bar) Constr. rmsd 3.02190e+02 -6.06952e+01 2.00735e-04 DD step 21873999 load imb.: force 21.8% Step Time Lambda 21874000 437480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15054e+03 1.21493e+04 2.13515e+01 6.36485e+01 -9.11878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46147e+04 -1.52672e+04 -1.25685e+05 3.16697e+04 -9.40151e+04 Temperature Pressure (bar) Constr. rmsd 3.02936e+02 1.61684e+01 1.91957e-04 DD step 21874499 load imb.: force 19.1% Step Time Lambda 21874500 437490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00429e+03 1.22590e+04 2.94329e+01 6.21551e+01 -9.11878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51356e+04 -1.53723e+04 -1.26341e+05 3.12668e+04 -9.50739e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 3.18126e+01 1.90292e-04 DD step 21874999 load imb.: force 18.4% Step Time Lambda 21875000 437500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26884e+03 1.22312e+04 3.71824e+01 8.53642e+01 -9.09776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42772e+04 -1.52407e+04 -1.24873e+05 3.15600e+04 -9.33128e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 -2.28486e+01 2.07176e-04 DD step 21875499 load imb.: force 19.4% Step Time Lambda 21875500 437510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20844e+03 1.22447e+04 4.43946e+01 4.96248e+01 -9.11325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47713e+04 -1.53345e+04 -1.25691e+05 3.12596e+04 -9.44315e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 1.25371e+01 1.98827e-04 DD step 21875999 load imb.: force 18.8% Step Time Lambda 21876000 437520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04804e+03 1.21588e+04 1.93621e+01 7.11976e+01 -9.04451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47603e+04 -1.51318e+04 -1.25040e+05 3.11519e+04 -9.38879e+04 Temperature Pressure (bar) Constr. rmsd 2.97984e+02 8.13643e+00 1.95476e-04 DD step 21876499 load imb.: force 19.4% Step Time Lambda 21876500 437530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15425e+03 1.21372e+04 2.44428e+01 4.51338e+01 -9.14387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41344e+04 -1.51469e+04 -1.25359e+05 3.09473e+04 -9.44116e+04 Temperature Pressure (bar) Constr. rmsd 2.96026e+02 1.12247e+01 1.88460e-04 DD step 21876999 load imb.: force 20.3% Step Time Lambda 21877000 437540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18392e+03 1.20909e+04 2.48866e+01 6.75697e+01 -9.14631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45206e+04 -1.51745e+04 -1.25791e+05 3.10450e+04 -9.47459e+04 Temperature Pressure (bar) Constr. rmsd 2.96961e+02 -6.73248e+01 1.87860e-04 DD step 21877499 load imb.: force 16.8% Step Time Lambda 21877500 437550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94479e+03 1.23221e+04 2.59810e+01 6.01590e+01 -9.09312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45510e+04 -1.52248e+04 -1.25354e+05 3.12645e+04 -9.40896e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 6.68207e+01 1.98766e-04 DD step 21877999 load imb.: force 20.2% Step Time Lambda 21878000 437560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01569e+03 1.24105e+04 2.05050e+01 6.55742e+01 -9.12675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53859e+04 -1.55308e+04 -1.26672e+05 3.10998e+04 -9.55721e+04 Temperature Pressure (bar) Constr. rmsd 2.97485e+02 7.84992e+01 1.97287e-04 DD step 21878499 load imb.: force 19.4% Step Time Lambda 21878500 437570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05093e+03 1.24850e+04 5.65641e+01 3.73479e+01 -9.15422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47349e+04 -1.54158e+04 -1.26063e+05 3.12388e+04 -9.48243e+04 Temperature Pressure (bar) Constr. rmsd 2.98815e+02 -1.32194e+02 1.98988e-04 DD step 21878999 load imb.: force 17.3% Step Time Lambda 21879000 437580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02759e+03 1.22879e+04 3.34822e+01 6.98917e+01 -9.13007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44674e+04 -1.52730e+04 -1.25622e+05 3.09322e+04 -9.46900e+04 Temperature Pressure (bar) Constr. rmsd 2.95882e+02 -1.10174e+02 1.87160e-04 DD step 21879499 load imb.: force 17.8% Step Time Lambda 21879500 437590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03520e+03 1.22270e+04 2.64299e+01 4.80736e+01 -9.07956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52991e+04 -1.52140e+04 -1.25972e+05 3.10350e+04 -9.49371e+04 Temperature Pressure (bar) Constr. rmsd 2.96865e+02 2.06407e+01 1.97713e-04 DD step 21879999 load imb.: force 18.7% Step Time Lambda 21880000 437600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19183e+03 1.24027e+04 2.01695e+01 5.76025e+01 -9.12244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51679e+04 -1.53075e+04 -1.26027e+05 3.12636e+04 -9.47638e+04 Temperature Pressure (bar) Constr. rmsd 2.99052e+02 3.45570e+01 1.99046e-04 DD step 21880499 load imb.: force 21.8% Step Time Lambda 21880500 437610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90298e+03 1.22798e+04 2.48784e+01 8.79712e+01 -9.08619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46215e+04 -1.53404e+04 -1.25528e+05 3.14239e+04 -9.41042e+04 Temperature Pressure (bar) Constr. rmsd 3.00585e+02 2.16649e+01 1.75852e-04 DD step 21880999 load imb.: force 20.3% Step Time Lambda 21881000 437620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92872e+03 1.22398e+04 2.74473e+01 6.23598e+01 -9.11844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48411e+04 -1.53516e+04 -1.26119e+05 3.12989e+04 -9.48199e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 2.62812e+01 1.97585e-04 DD step 21881499 load imb.: force 22.0% Step Time Lambda 21881500 437630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08635e+03 1.23345e+04 3.64892e+01 7.29250e+01 -9.11399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44881e+04 -1.53707e+04 -1.25468e+05 3.09338e+04 -9.45346e+04 Temperature Pressure (bar) Constr. rmsd 2.95897e+02 2.45915e+01 1.86855e-04 DD step 21881999 load imb.: force 18.7% Step Time Lambda 21882000 437640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94223e+03 1.22486e+04 2.54929e+01 4.54135e+01 -9.10137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49741e+04 -1.51844e+04 -1.25911e+05 3.15547e+04 -9.43558e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 -9.85400e+01 2.09097e-04 DD step 21882499 load imb.: force 22.0% Step Time Lambda 21882500 437650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01975e+03 1.19702e+04 2.64154e+01 5.30663e+01 -9.08492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40012e+04 -1.51260e+04 -1.24907e+05 3.09962e+04 -9.39107e+04 Temperature Pressure (bar) Constr. rmsd 2.96494e+02 -9.07641e+01 1.90883e-04 DD step 21882999 load imb.: force 17.8% Step Time Lambda 21883000 437660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09469e+03 1.22353e+04 3.33058e+01 7.65068e+01 -9.09443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46700e+04 -1.53175e+04 -1.25492e+05 3.13822e+04 -9.41097e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 -2.57509e+01 1.89060e-04 DD step 21883499 load imb.: force 20.6% Step Time Lambda 21883500 437670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97639e+03 1.23621e+04 2.84694e+01 7.33828e+01 -9.06628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49969e+04 -1.53235e+04 -1.25543e+05 3.20771e+04 -9.34658e+04 Temperature Pressure (bar) Constr. rmsd 3.06833e+02 9.58458e+01 1.98594e-04 DD step 21883999 load imb.: force 24.6% Step Time Lambda 21884000 437680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99176e+03 1.20843e+04 3.45968e+01 7.05055e+01 -9.08738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41384e+04 -1.50319e+04 -1.24863e+05 3.14884e+04 -9.33745e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 -5.84513e+00 2.07042e-04 DD step 21884499 load imb.: force 20.2% Step Time Lambda 21884500 437690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97368e+03 1.22538e+04 2.79081e+01 5.51617e+01 -9.05568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50718e+04 -1.52830e+04 -1.25601e+05 3.15525e+04 -9.40486e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 6.09536e+01 1.96427e-04 DD step 21884999 load imb.: force 18.9% Step Time Lambda 21885000 437700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92424e+03 1.21975e+04 2.81437e+01 9.46774e+01 -9.08809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49184e+04 -1.53071e+04 -1.25862e+05 3.15875e+04 -9.42744e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 6.88185e+01 1.96019e-04 DD step 21885499 load imb.: force 23.1% Step Time Lambda 21885500 437710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06795e+03 1.21642e+04 3.49080e+01 6.09512e+01 -9.11157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48418e+04 -1.52275e+04 -1.25857e+05 3.15251e+04 -9.43319e+04 Temperature Pressure (bar) Constr. rmsd 3.01553e+02 1.30994e+01 2.02128e-04 DD step 21885999 load imb.: force 21.2% Step Time Lambda 21886000 437720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89340e+03 1.20533e+04 1.84728e+01 6.70665e+01 -9.18235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43378e+04 -1.49470e+04 -1.26076e+05 3.15909e+04 -9.44852e+04 Temperature Pressure (bar) Constr. rmsd 3.02182e+02 -1.18295e+01 2.06053e-04 DD step 21886499 load imb.: force 20.0% Step Time Lambda 21886500 437730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21729e+03 1.22175e+04 3.76309e+01 7.98697e+01 -9.15214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48865e+04 -1.52757e+04 -1.26131e+05 3.13641e+04 -9.47673e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 8.37844e+01 2.02793e-04 DD step 21886999 load imb.: force 21.2% Step Time Lambda 21887000 437740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24936e+03 1.20997e+04 2.91554e+01 7.00332e+01 -9.14288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51717e+04 -1.52980e+04 -1.26450e+05 3.13700e+04 -9.50802e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 6.72569e+01 1.96850e-04 DD step 21887499 load imb.: force 16.7% Step Time Lambda 21887500 437750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03581e+03 1.23262e+04 3.50663e+01 6.01234e+01 -9.13406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44812e+04 -1.53050e+04 -1.25670e+05 3.12750e+04 -9.43946e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 4.65969e+01 2.10849e-04 DD step 21887999 load imb.: force 17.6% Step Time Lambda 21888000 437760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08858e+03 1.22707e+04 4.52553e+01 6.19297e+01 -9.14048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45342e+04 -1.52131e+04 -1.25686e+05 3.09236e+04 -9.47620e+04 Temperature Pressure (bar) Constr. rmsd 2.95800e+02 1.23797e+01 1.95810e-04 DD step 21888499 load imb.: force 20.3% Step Time Lambda 21888500 437770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15180e+03 1.22346e+04 3.23797e+01 6.68403e+01 -9.12530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43855e+04 -1.52259e+04 -1.25379e+05 3.12565e+04 -9.41222e+04 Temperature Pressure (bar) Constr. rmsd 2.98984e+02 2.89935e-01 2.05645e-04 DD step 21888999 load imb.: force 19.4% Step Time Lambda 21889000 437780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87045e+03 1.20129e+04 3.12687e+01 6.24084e+01 -9.11968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41912e+04 -1.50449e+04 -1.25456e+05 3.13863e+04 -9.40695e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 -1.10288e+02 1.87851e-04 DD step 21889499 load imb.: force 21.3% Step Time Lambda 21889500 437790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01680e+03 1.19375e+04 2.45854e+01 5.45455e+01 -9.10887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46393e+04 -1.51303e+04 -1.25825e+05 3.13100e+04 -9.45149e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 -5.01807e+01 1.96509e-04 DD step 21889999 load imb.: force 18.6% Step Time Lambda 21890000 437800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95496e+03 1.22117e+04 3.69676e+01 7.77308e+01 -9.10729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46297e+04 -1.51537e+04 -1.25575e+05 3.10641e+04 -9.45109e+04 Temperature Pressure (bar) Constr. rmsd 2.97143e+02 9.60531e+01 2.01512e-04 DD step 21890499 load imb.: force 20.7% Step Time Lambda 21890500 437810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14568e+03 1.22195e+04 3.20844e+01 5.23001e+01 -9.10680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44068e+04 -1.51969e+04 -1.25222e+05 3.14181e+04 -9.38040e+04 Temperature Pressure (bar) Constr. rmsd 3.00530e+02 -9.19349e+00 1.93194e-04 DD step 21890999 load imb.: force 20.7% Step Time Lambda 21891000 437820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00359e+03 1.22272e+04 3.38352e+01 6.19537e+01 -9.10939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43853e+04 -1.53150e+04 -1.25468e+05 3.14430e+04 -9.40247e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 -2.10870e+01 2.08618e-04 DD step 21891499 load imb.: force 19.2% Step Time Lambda 21891500 437830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01244e+03 1.22593e+04 3.90376e+01 3.60585e+01 -9.16123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41126e+04 -1.52942e+04 -1.25672e+05 3.10054e+04 -9.46669e+04 Temperature Pressure (bar) Constr. rmsd 2.96582e+02 -7.44183e+01 1.85207e-04 DD step 21891999 load imb.: force 17.9% Step Time Lambda 21892000 437840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05734e+03 1.21957e+04 3.58397e+01 7.42159e+01 -9.11688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53912e+04 -1.53314e+04 -1.26528e+05 3.13200e+04 -9.52083e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 3.79212e+01 1.95387e-04 DD step 21892499 load imb.: force 19.2% Step Time Lambda 21892500 437850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86019e+03 1.21876e+04 2.85111e+01 6.40114e+01 -9.08788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49263e+04 -1.51206e+04 -1.25785e+05 3.14360e+04 -9.43493e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 6.42641e+01 1.98498e-04 DD step 21892999 load imb.: force 20.9% Step Time Lambda 21893000 437860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95494e+03 1.22586e+04 3.43907e+01 4.99678e+01 -9.07413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43242e+04 -1.53166e+04 -1.25084e+05 3.15349e+04 -9.35493e+04 Temperature Pressure (bar) Constr. rmsd 3.01647e+02 -5.95238e+01 1.91207e-04 DD step 21893499 load imb.: force 22.0% Step Time Lambda 21893500 437870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08016e+03 1.23808e+04 4.20749e+01 5.73177e+01 -9.06031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51107e+04 -1.53471e+04 -1.25501e+05 3.16023e+04 -9.38982e+04 Temperature Pressure (bar) Constr. rmsd 3.02291e+02 6.85551e+01 2.01188e-04 DD step 21893999 load imb.: force 19.5% Step Time Lambda 21894000 437880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06406e+03 1.23180e+04 4.46830e+01 5.19997e+01 -9.12261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42347e+04 -1.51956e+04 -1.25178e+05 3.16557e+04 -9.35220e+04 Temperature Pressure (bar) Constr. rmsd 3.02802e+02 -4.18167e+01 2.04804e-04 DD step 21894499 load imb.: force 21.8% Step Time Lambda 21894500 437890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12848e+03 1.21734e+04 3.98922e+01 4.95513e+01 -9.10788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42618e+04 -1.52015e+04 -1.25151e+05 3.13312e+04 -9.38195e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 -1.18904e+02 1.95701e-04 DD step 21894999 load imb.: force 20.1% Step Time Lambda 21895000 437900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04994e+03 1.23059e+04 2.62781e+01 6.70209e+01 -9.15184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43735e+04 -1.51555e+04 -1.25598e+05 3.16493e+04 -9.39491e+04 Temperature Pressure (bar) Constr. rmsd 3.02741e+02 -1.57641e+01 2.10741e-04 DD step 21895499 load imb.: force 19.4% Step Time Lambda 21895500 437910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11266e+03 1.25023e+04 2.57221e+01 5.42677e+01 -9.14271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50572e+04 -1.54713e+04 -1.26261e+05 3.15726e+04 -9.46881e+04 Temperature Pressure (bar) Constr. rmsd 3.02007e+02 -6.29559e+01 1.95649e-04 DD step 21895999 load imb.: force 18.4% Step Time Lambda 21896000 437920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19360e+03 1.22195e+04 4.30702e+01 8.43196e+01 -9.14726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41603e+04 -1.51598e+04 -1.25252e+05 3.16263e+04 -9.36260e+04 Temperature Pressure (bar) Constr. rmsd 3.02521e+02 -9.01877e+00 1.96199e-04 DD step 21896499 load imb.: force 18.4% Step Time Lambda 21896500 437930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20778e+03 1.22865e+04 2.90699e+01 5.21796e+01 -9.17370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49965e+04 -1.53763e+04 -1.26534e+05 3.13430e+04 -9.51913e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 -8.87764e+01 1.93329e-04 DD step 21896999 load imb.: force 19.5% Step Time Lambda 21897000 437940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13388e+03 1.22698e+04 3.18360e+01 4.88226e+01 -9.11177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48150e+04 -1.51949e+04 -1.25643e+05 3.10844e+04 -9.45588e+04 Temperature Pressure (bar) Constr. rmsd 2.97337e+02 9.45479e+01 1.91633e-04 DD step 21897499 load imb.: force 17.6% Step Time Lambda 21897500 437950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12914e+03 1.21727e+04 3.06492e+01 5.40857e+01 -9.13831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47227e+04 -1.52221e+04 -1.25941e+05 3.16550e+04 -9.42862e+04 Temperature Pressure (bar) Constr. rmsd 3.02796e+02 2.94158e+01 2.01461e-04 DD step 21897999 load imb.: force 18.0% Step Time Lambda 21898000 437960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08328e+03 1.22876e+04 5.38564e+01 4.98941e+01 -9.14857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52584e+04 -1.53096e+04 -1.26579e+05 3.14365e+04 -9.51427e+04 Temperature Pressure (bar) Constr. rmsd 3.00705e+02 -3.20442e+00 1.94382e-04 DD step 21898499 load imb.: force 19.6% Step Time Lambda 21898500 437970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15832e+03 1.22419e+04 2.58037e+01 5.42577e+01 -9.10173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44580e+04 -1.53111e+04 -1.25306e+05 3.19010e+04 -9.34051e+04 Temperature Pressure (bar) Constr. rmsd 3.05149e+02 -1.06067e+02 2.03611e-04 DD step 21898999 load imb.: force 20.1% Step Time Lambda 21899000 437980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12900e+03 1.23562e+04 3.33723e+01 8.10300e+01 -9.05710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53922e+04 -1.53966e+04 -1.25760e+05 3.15662e+04 -9.41940e+04 Temperature Pressure (bar) Constr. rmsd 3.01946e+02 -4.16477e+00 1.92726e-04 DD step 21899499 load imb.: force 21.2% Step Time Lambda 21899500 437990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97231e+03 1.24382e+04 2.75417e+01 7.61831e+01 -9.15274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52507e+04 -1.53232e+04 -1.26587e+05 3.17438e+04 -9.48432e+04 Temperature Pressure (bar) Constr. rmsd 3.03645e+02 1.25186e+01 2.22771e-04 DD step 21899999 load imb.: force 19.6% Step Time Lambda 21900000 438000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02471e+03 1.23989e+04 2.96895e+01 5.32513e+01 -9.12820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44945e+04 -1.52314e+04 -1.25501e+05 3.16670e+04 -9.38343e+04 Temperature Pressure (bar) Constr. rmsd 3.02910e+02 -7.95696e+01 1.89677e-04 DD step 21900499 load imb.: force 17.5% Step Time Lambda 21900500 438010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84635e+03 1.20627e+04 3.69975e+01 6.02344e+01 -9.13238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43510e+04 -1.50755e+04 -1.25744e+05 3.14057e+04 -9.43383e+04 Temperature Pressure (bar) Constr. rmsd 3.00411e+02 7.48578e+01 1.89677e-04 DD step 21900999 load imb.: force 18.6% Step Time Lambda 21901000 438020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98210e+03 1.20365e+04 2.16755e+01 5.82513e+01 -9.07536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45747e+04 -1.51870e+04 -1.25417e+05 3.18198e+04 -9.35970e+04 Temperature Pressure (bar) Constr. rmsd 3.04372e+02 5.39048e+01 2.06764e-04 DD step 21901499 load imb.: force 18.4% Step Time Lambda 21901500 438030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99459e+03 1.21746e+04 3.45700e+01 7.28814e+01 -9.08489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50604e+04 -1.51158e+04 -1.25749e+05 3.15789e+04 -9.41696e+04 Temperature Pressure (bar) Constr. rmsd 3.02067e+02 3.01982e+01 1.94554e-04 DD step 21901999 load imb.: force 21.0% Step Time Lambda 21902000 438040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09268e+03 1.22348e+04 3.30028e+01 5.82865e+01 -9.09727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46672e+04 -1.52211e+04 -1.25442e+05 3.14736e+04 -9.39686e+04 Temperature Pressure (bar) Constr. rmsd 3.01060e+02 4.17060e+01 2.06071e-04 DD step 21902499 load imb.: force 18.7% Step Time Lambda 21902500 438050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05421e+03 1.25045e+04 3.27709e+01 4.08025e+01 -9.13915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50126e+04 -1.53465e+04 -1.26118e+05 3.13154e+04 -9.48029e+04 Temperature Pressure (bar) Constr. rmsd 2.99547e+02 5.61081e+01 1.92576e-04 DD step 21902999 load imb.: force 19.2% Step Time Lambda 21903000 438060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06785e+03 1.22723e+04 4.80010e+01 5.31254e+01 -9.04854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46351e+04 -1.52692e+04 -1.24948e+05 3.18005e+04 -9.31479e+04 Temperature Pressure (bar) Constr. rmsd 3.04187e+02 -3.94403e+01 2.09849e-04 DD step 21903499 load imb.: force 20.7% Step Time Lambda 21903500 438070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96545e+03 1.22117e+04 1.99397e+01 6.45513e+01 -9.09027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50498e+04 -1.51883e+04 -1.25879e+05 3.13344e+04 -9.45448e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 1.86445e+01 1.92512e-04 DD step 21903999 load imb.: force 20.0% Step Time Lambda 21904000 438080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16805e+03 1.21268e+04 3.22618e+01 6.92393e+01 -9.14325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54508e+04 -1.52455e+04 -1.26732e+05 3.12160e+04 -9.55163e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 1.20822e+02 1.95934e-04 DD step 21904499 load imb.: force 20.2% Step Time Lambda 21904500 438090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12619e+03 1.23620e+04 2.63967e+01 5.19827e+01 -9.12992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51374e+04 -1.53423e+04 -1.26212e+05 3.11470e+04 -9.50653e+04 Temperature Pressure (bar) Constr. rmsd 2.97936e+02 -6.11543e+00 1.96174e-04 DD step 21904999 load imb.: force 19.8% Step Time Lambda 21905000 438100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14592e+03 1.22281e+04 2.24093e+01 6.66043e+01 -9.15771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45851e+04 -1.51566e+04 -1.25856e+05 3.12915e+04 -9.45643e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 -3.62304e+01 1.93068e-04 DD step 21905499 load imb.: force 19.7% Step Time Lambda 21905500 438110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78943e+03 1.22725e+04 3.58032e+01 6.20836e+01 -9.09168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50975e+04 -1.53188e+04 -1.26173e+05 3.14006e+04 -9.47727e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 -9.92200e+01 1.94911e-04 DD step 21905999 load imb.: force 18.3% Step Time Lambda 21906000 438120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98186e+03 1.21361e+04 5.23675e+01 6.33040e+01 -9.14497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43539e+04 -1.51378e+04 -1.25708e+05 3.08802e+04 -9.48275e+04 Temperature Pressure (bar) Constr. rmsd 2.95384e+02 -1.34344e+01 1.97899e-04 DD step 21906499 load imb.: force 19.6% Step Time Lambda 21906500 438130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97818e+03 1.22879e+04 4.10051e+01 9.55096e+01 -9.10388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50197e+04 -1.52045e+04 -1.25860e+05 3.15392e+04 -9.43212e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 -5.58590e+01 1.97594e-04 DD step 21906999 load imb.: force 20.6% Step Time Lambda 21907000 438140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12107e+03 1.21041e+04 3.67650e+01 7.04840e+01 -9.06852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44051e+04 -1.51795e+04 -1.24937e+05 3.11033e+04 -9.38341e+04 Temperature Pressure (bar) Constr. rmsd 2.97518e+02 1.23655e+02 1.98117e-04 DD step 21907499 load imb.: force 17.6% Step Time Lambda 21907500 438150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07373e+03 1.21466e+04 4.02416e+01 8.11317e+01 -9.11673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47066e+04 -1.51440e+04 -1.25676e+05 3.12123e+04 -9.44637e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 -1.53157e+01 1.84693e-04 DD step 21907999 load imb.: force 19.0% Step Time Lambda 21908000 438160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03962e+03 1.23869e+04 3.43463e+01 6.29623e+01 -9.10805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48841e+04 -1.52911e+04 -1.25732e+05 3.15692e+04 -9.41627e+04 Temperature Pressure (bar) Constr. rmsd 3.01975e+02 -1.66369e+01 1.89111e-04 DD step 21908499 load imb.: force 21.3% Step Time Lambda 21908500 438170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25197e+03 1.23150e+04 3.16141e+01 6.72643e+01 -9.15228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48969e+04 -1.53488e+04 -1.26103e+05 3.13258e+04 -9.47769e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 9.77337e+00 1.98169e-04 DD step 21908999 load imb.: force 20.2% Step Time Lambda 21909000 438180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19537e+03 1.23219e+04 4.74136e+01 8.95851e+01 -9.17083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47662e+04 -1.52692e+04 -1.26089e+05 3.15676e+04 -9.45217e+04 Temperature Pressure (bar) Constr. rmsd 3.01960e+02 3.42988e+01 1.90963e-04 DD step 21909499 load imb.: force 17.1% Step Time Lambda 21909500 438190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14801e+03 1.22293e+04 5.15050e+01 8.12747e+01 -9.15435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42602e+04 -1.52750e+04 -1.25569e+05 3.15544e+04 -9.40142e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 4.28880e+01 2.01544e-04 DD step 21909999 load imb.: force 17.5% Step Time Lambda 21910000 438200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06510e+03 1.23679e+04 4.67223e+01 6.72116e+01 -9.11213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48836e+04 -1.53189e+04 -1.25777e+05 3.15879e+04 -9.41890e+04 Temperature Pressure (bar) Constr. rmsd 3.02154e+02 -2.31382e+01 2.01802e-04 DD step 21910499 load imb.: force 19.6% Step Time Lambda 21910500 438210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02150e+03 1.22346e+04 3.34973e+01 7.19888e+01 -9.09236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49957e+04 -1.53190e+04 -1.25877e+05 3.15784e+04 -9.42984e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 5.19438e+01 1.88887e-04 DD step 21910999 load imb.: force 17.9% Step Time Lambda 21911000 438220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03887e+03 1.20506e+04 4.10204e+01 7.15776e+01 -9.15485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47817e+04 -1.51474e+04 -1.26276e+05 3.08028e+04 -9.54728e+04 Temperature Pressure (bar) Constr. rmsd 2.94643e+02 -7.83419e+01 1.85002e-04 DD step 21911499 load imb.: force 17.5% Step Time Lambda 21911500 438230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08930e+03 1.21003e+04 4.42016e+01 5.17390e+01 -9.10724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47554e+04 -1.51946e+04 -1.25737e+05 3.14912e+04 -9.42455e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 -5.72662e+01 1.98627e-04 DD step 21911999 load imb.: force 19.3% Step Time Lambda 21912000 438240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93868e+03 1.21509e+04 3.46506e+01 7.15517e+01 -9.08237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46134e+04 -1.49719e+04 -1.25213e+05 3.12839e+04 -9.39294e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 7.50638e+01 2.10219e-04 DD step 21912499 load imb.: force 19.3% Step Time Lambda 21912500 438250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98542e+03 1.21229e+04 2.29917e+01 3.62054e+01 -9.13173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38004e+04 -1.50645e+04 -1.25015e+05 3.17993e+04 -9.32154e+04 Temperature Pressure (bar) Constr. rmsd 3.04176e+02 7.83227e+01 2.05215e-04 DD step 21912999 load imb.: force 20.2% Step Time Lambda 21913000 438260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10204e+03 1.23773e+04 3.61255e+01 8.93018e+01 -9.07081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48732e+04 -1.51722e+04 -1.25149e+05 3.14398e+04 -9.37089e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 -3.57448e+01 1.97643e-04 DD step 21913499 load imb.: force 19.9% Step Time Lambda 21913500 438270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94737e+03 1.25336e+04 5.08907e+01 4.76208e+01 -9.11921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55081e+04 -1.52728e+04 -1.26393e+05 3.17751e+04 -9.46184e+04 Temperature Pressure (bar) Constr. rmsd 3.03944e+02 1.08162e+02 2.09337e-04 DD step 21913999 load imb.: force 20.5% Step Time Lambda 21914000 438280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05476e+03 1.22096e+04 2.84056e+01 6.83143e+01 -9.18322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46560e+04 -1.52571e+04 -1.26384e+05 3.11637e+04 -9.52205e+04 Temperature Pressure (bar) Constr. rmsd 2.98096e+02 -8.15590e+01 1.87488e-04 DD step 21914499 load imb.: force 18.4% Step Time Lambda 21914500 438290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98041e+03 1.21738e+04 7.71840e+01 7.47858e+01 -9.06778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51578e+04 -1.53446e+04 -1.25874e+05 3.12492e+04 -9.46247e+04 Temperature Pressure (bar) Constr. rmsd 2.98914e+02 1.31107e+02 1.88180e-04 DD step 21914999 load imb.: force 19.6% Step Time Lambda 21915000 438300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07315e+03 1.21469e+04 5.38702e+01 4.61592e+01 -9.16016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44343e+04 -1.50927e+04 -1.25808e+05 3.11290e+04 -9.46795e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 1.61683e+02 1.96106e-04 DD step 21915499 load imb.: force 16.7% Step Time Lambda 21915500 438310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01668e+03 1.24286e+04 3.57530e+01 7.25238e+01 -9.12298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51502e+04 -1.52850e+04 -1.26111e+05 3.12161e+04 -9.48954e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 6.94911e+01 1.93761e-04 DD step 21915999 load imb.: force 20.1% Step Time Lambda 21916000 438320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04456e+03 1.20879e+04 4.18111e+01 6.92538e+01 -9.11206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46797e+04 -1.52764e+04 -1.25833e+05 3.15555e+04 -9.42778e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 -1.38558e+01 2.07277e-04 DD step 21916499 load imb.: force 21.1% Step Time Lambda 21916500 438330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96684e+03 1.22143e+04 2.32188e+01 8.09251e+01 -9.10153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49213e+04 -1.51697e+04 -1.25821e+05 3.09583e+04 -9.48628e+04 Temperature Pressure (bar) Constr. rmsd 2.96131e+02 6.92315e+00 1.90268e-04 DD step 21916999 load imb.: force 20.0% Step Time Lambda 21917000 438340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88360e+03 1.23428e+04 2.99042e+01 6.61589e+01 -9.08156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55571e+04 -1.52877e+04 -1.26338e+05 3.11975e+04 -9.51406e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 9.87111e+01 1.98498e-04 DD step 21917499 load imb.: force 19.7% Step Time Lambda 21917500 438350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93119e+03 1.23144e+04 2.25762e+01 8.31210e+01 -9.14461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52904e+04 -1.51819e+04 -1.26567e+05 3.14718e+04 -9.50952e+04 Temperature Pressure (bar) Constr. rmsd 3.01043e+02 -8.58326e+00 1.91375e-04 DD step 21917999 load imb.: force 20.0% Step Time Lambda 21918000 438360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21679e+03 1.22267e+04 4.40892e+01 5.14240e+01 -9.15778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46077e+04 -1.51870e+04 -1.25834e+05 3.09101e+04 -9.49234e+04 Temperature Pressure (bar) Constr. rmsd 2.95670e+02 -2.45744e+01 1.90488e-04 DD step 21918499 load imb.: force 17.9% Step Time Lambda 21918500 438370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03786e+03 1.20623e+04 4.38509e+01 3.78017e+01 -9.13135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45453e+04 -1.51776e+04 -1.25855e+05 3.13499e+04 -9.45047e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 2.39876e+01 1.94314e-04 DD step 21918999 load imb.: force 18.3% Step Time Lambda 21919000 438380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14732e+03 1.22343e+04 3.37111e+01 4.78839e+01 -9.10309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49971e+04 -1.51925e+04 -1.25757e+05 3.13879e+04 -9.43694e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 1.37810e+01 1.94934e-04 DD step 21919499 load imb.: force 19.6% Step Time Lambda 21919500 438390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02932e+03 1.22209e+04 2.92334e+01 6.26348e+01 -9.11018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47721e+04 -1.51198e+04 -1.25652e+05 3.11014e+04 -9.45502e+04 Temperature Pressure (bar) Constr. rmsd 2.97500e+02 2.88854e+01 1.94320e-04 DD step 21919999 load imb.: force 18.5% Step Time Lambda 21920000 438400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18433e+03 1.23239e+04 4.70823e+01 6.03786e+01 -9.12139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41912e+04 -1.52418e+04 -1.25031e+05 3.13965e+04 -9.36348e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 -8.78295e+01 2.04773e-04 DD step 21920499 load imb.: force 19.4% Step Time Lambda 21920500 438410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05988e+03 1.21562e+04 5.07890e+01 5.65969e+01 -9.10140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41625e+04 -1.52293e+04 -1.25082e+05 3.12696e+04 -9.38126e+04 Temperature Pressure (bar) Constr. rmsd 2.99109e+02 -9.64664e+01 2.03427e-04 DD step 21920999 load imb.: force 21.5% Step Time Lambda 21921000 438420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92437e+03 1.22078e+04 3.03870e+01 4.50359e+01 -9.14591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43272e+04 -1.50803e+04 -1.25659e+05 3.10212e+04 -9.46378e+04 Temperature Pressure (bar) Constr. rmsd 2.96733e+02 -1.16020e+01 1.97970e-04 DD step 21921499 load imb.: force 17.3% Step Time Lambda 21921500 438430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92976e+03 1.23908e+04 3.36395e+01 5.49645e+01 -9.06824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47612e+04 -1.52946e+04 -1.25329e+05 3.13336e+04 -9.39954e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 1.01412e+01 2.06905e-04 DD step 21921999 load imb.: force 19.6% Step Time Lambda 21922000 438440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21011e+03 1.20711e+04 2.49434e+01 5.49952e+01 -9.12729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43400e+04 -1.52157e+04 -1.25467e+05 3.11711e+04 -9.42963e+04 Temperature Pressure (bar) Constr. rmsd 2.98166e+02 8.74355e+01 1.84686e-04 DD step 21922499 load imb.: force 19.0% Step Time Lambda 21922500 438450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14363e+03 1.22037e+04 2.95567e+01 4.94680e+01 -9.12445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47041e+04 -1.51731e+04 -1.25695e+05 3.11526e+04 -9.45428e+04 Temperature Pressure (bar) Constr. rmsd 2.97990e+02 3.81974e+01 1.96333e-04 DD step 21922999 load imb.: force 19.1% Step Time Lambda 21923000 438460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12468e+03 1.21533e+04 2.96176e+01 5.95475e+01 -9.08524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41741e+04 -1.51538e+04 -1.24813e+05 3.10933e+04 -9.37199e+04 Temperature Pressure (bar) Constr. rmsd 2.97423e+02 1.48567e+01 1.96396e-04 DD step 21923499 load imb.: force 20.3% Step Time Lambda 21923500 438470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15575e+03 1.20782e+04 2.55174e+01 4.65224e+01 -9.15754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46358e+04 -1.52235e+04 -1.26129e+05 3.09468e+04 -9.51819e+04 Temperature Pressure (bar) Constr. rmsd 2.96021e+02 -2.47108e+01 1.87465e-04 DD step 21923999 load imb.: force 20.1% Step Time Lambda 21924000 438480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08431e+03 1.21288e+04 4.36075e+01 6.20698e+01 -9.05417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47227e+04 -1.51488e+04 -1.25094e+05 3.13550e+04 -9.37394e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 -1.00532e+01 1.88002e-04 DD step 21924499 load imb.: force 20.4% Step Time Lambda 21924500 438490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22027e+03 1.22878e+04 1.92163e+01 5.58364e+01 -9.14092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48713e+04 -1.53513e+04 -1.26049e+05 3.15758e+04 -9.44728e+04 Temperature Pressure (bar) Constr. rmsd 3.02038e+02 -1.41748e-01 2.04918e-04 DD step 21924999 load imb.: force 18.6% Step Time Lambda 21925000 438500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17293e+03 1.23598e+04 2.31412e+01 8.60827e+01 -9.10650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47817e+04 -1.52668e+04 -1.25472e+05 3.16416e+04 -9.38300e+04 Temperature Pressure (bar) Constr. rmsd 3.02667e+02 7.94846e+01 1.95459e-04 DD step 21925499 load imb.: force 19.9% Step Time Lambda 21925500 438510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03656e+03 1.24831e+04 3.28900e+01 7.14382e+01 -9.09364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45544e+04 -1.53534e+04 -1.25220e+05 3.13081e+04 -9.39122e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 -9.96065e+00 1.96982e-04 DD step 21925999 load imb.: force 18.9% Step Time Lambda 21926000 438520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94209e+03 1.23662e+04 2.95234e+01 6.05681e+01 -9.12851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51032e+04 -1.52545e+04 -1.26244e+05 3.12248e+04 -9.50196e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 -6.60088e+00 1.95052e-04 DD step 21926499 load imb.: force 21.1% Step Time Lambda 21926500 438530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88891e+03 1.22239e+04 4.10981e+01 4.47669e+01 -9.12221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43441e+04 -1.50533e+04 -1.25421e+05 3.17049e+04 -9.37158e+04 Temperature Pressure (bar) Constr. rmsd 3.03273e+02 1.69183e+01 1.92684e-04 DD step 21926999 load imb.: force 18.1% Step Time Lambda 21927000 438540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86868e+03 1.23187e+04 3.54622e+01 3.75100e+01 -9.07377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60250e+04 -1.52679e+04 -1.26770e+05 3.09888e+04 -9.57814e+04 Temperature Pressure (bar) Constr. rmsd 2.96423e+02 6.46663e+01 1.87768e-04 DD step 21927499 load imb.: force 20.0% Step Time Lambda 21927500 438550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89750e+03 1.22757e+04 2.82334e+01 5.49069e+01 -9.09697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52837e+04 -1.52512e+04 -1.26248e+05 3.12864e+04 -9.49620e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 4.34533e+01 1.90762e-04 DD step 21927999 load imb.: force 18.1% Step Time Lambda 21928000 438560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10620e+03 1.19392e+04 4.12625e+01 5.68934e+01 -9.11998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36336e+04 -1.51328e+04 -1.24823e+05 3.12556e+04 -9.35671e+04 Temperature Pressure (bar) Constr. rmsd 2.98975e+02 1.22497e+01 1.95561e-04 DD step 21928499 load imb.: force 19.6% Step Time Lambda 21928500 438570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03170e+03 1.23773e+04 2.97660e+01 5.73661e+01 -9.13391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48952e+04 -1.52632e+04 -1.26001e+05 3.15416e+04 -9.44597e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 -2.42643e+01 2.07459e-04 DD step 21928999 load imb.: force 19.9% Step Time Lambda 21929000 438580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97421e+03 1.24888e+04 4.60897e+01 7.04908e+01 -9.07373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50162e+04 -1.52823e+04 -1.25456e+05 3.18049e+04 -9.36512e+04 Temperature Pressure (bar) Constr. rmsd 3.04230e+02 2.85104e+01 1.94218e-04 DD step 21929499 load imb.: force 19.8% Step Time Lambda 21929500 438590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99919e+03 1.22661e+04 4.85186e+01 4.82734e+01 -9.10431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46817e+04 -1.52129e+04 -1.25576e+05 3.13247e+04 -9.42509e+04 Temperature Pressure (bar) Constr. rmsd 2.99636e+02 1.92539e+01 2.03368e-04 DD step 21929999 load imb.: force 19.1% Step Time Lambda 21930000 438600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00712e+03 1.22305e+04 4.13464e+01 7.81843e+01 -9.14301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42763e+04 -1.52884e+04 -1.25638e+05 3.12259e+04 -9.44118e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 -9.27435e+01 2.05822e-04 DD step 21930499 load imb.: force 18.8% Step Time Lambda 21930500 438610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11002e+03 1.22963e+04 3.13345e+01 6.18171e+01 -9.08450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50116e+04 -1.53199e+04 -1.25677e+05 3.10432e+04 -9.46337e+04 Temperature Pressure (bar) Constr. rmsd 2.96943e+02 -4.68301e+01 2.00100e-04 DD step 21930999 load imb.: force 20.3% Step Time Lambda 21931000 438620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40306e+03 1.23291e+04 3.19253e+01 6.30405e+01 -9.12792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46200e+04 -1.53662e+04 -1.25438e+05 3.12538e+04 -9.41845e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 -4.66072e+00 1.96431e-04 DD step 21931499 load imb.: force 20.9% Step Time Lambda 21931500 438630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17307e+03 1.22550e+04 3.53560e+01 5.76033e+01 -9.10929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50106e+04 -1.52603e+04 -1.25843e+05 3.12542e+04 -9.45886e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 1.05787e+02 1.93622e-04 DD step 21931999 load imb.: force 20.5% Step Time Lambda 21932000 438640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12563e+03 1.22825e+04 2.22082e+01 8.26994e+01 -9.14951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46971e+04 -1.52768e+04 -1.25956e+05 3.18619e+04 -9.40941e+04 Temperature Pressure (bar) Constr. rmsd 3.04775e+02 1.31752e+01 1.94714e-04 DD step 21932499 load imb.: force 20.8% Step Time Lambda 21932500 438650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96102e+03 1.23292e+04 4.34541e+01 5.67078e+01 -9.09201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53242e+04 -1.53017e+04 -1.26156e+05 3.18029e+04 -9.43527e+04 Temperature Pressure (bar) Constr. rmsd 3.04211e+02 4.74650e+01 1.86234e-04 DD step 21932999 load imb.: force 18.2% Step Time Lambda 21933000 438660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14703e+03 1.21365e+04 6.06572e+01 7.09806e+01 -9.08774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46351e+04 -1.51463e+04 -1.25244e+05 3.14419e+04 -9.38018e+04 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 -6.97033e+00 2.07925e-04 DD step 21933499 load imb.: force 18.1% Step Time Lambda 21933500 438670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15835e+03 1.23536e+04 3.26899e+01 6.31559e+01 -9.11098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46508e+04 -1.51776e+04 -1.25330e+05 3.07941e+04 -9.45362e+04 Temperature Pressure (bar) Constr. rmsd 2.94560e+02 9.14160e-01 1.95502e-04 DD step 21933999 load imb.: force 18.4% Step Time Lambda 21934000 438680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10669e+03 1.24002e+04 3.13921e+01 5.01723e+01 -9.11883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45361e+04 -1.52668e+04 -1.25403e+05 3.15531e+04 -9.38496e+04 Temperature Pressure (bar) Constr. rmsd 3.01821e+02 -6.35176e+01 2.04815e-04 DD step 21934499 load imb.: force 17.7% Step Time Lambda 21934500 438690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02347e+03 1.22783e+04 2.45422e+01 6.25205e+01 -9.08191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50905e+04 -1.51992e+04 -1.25720e+05 3.08093e+04 -9.49106e+04 Temperature Pressure (bar) Constr. rmsd 2.94706e+02 -6.05553e+01 1.97448e-04 DD step 21934999 load imb.: force 20.6% Step Time Lambda 21935000 438700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98649e+03 1.21802e+04 3.66296e+01 3.82938e+01 -9.08623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44454e+04 -1.52415e+04 -1.25308e+05 3.13575e+04 -9.39501e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 -5.85813e+01 1.97067e-04 DD step 21935499 load imb.: force 18.6% Step Time Lambda 21935500 438710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08603e+03 1.22746e+04 4.28215e+01 5.41871e+01 -9.13028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45519e+04 -1.53150e+04 -1.25712e+05 3.11086e+04 -9.46034e+04 Temperature Pressure (bar) Constr. rmsd 2.97569e+02 -4.72255e+01 1.98486e-04 DD step 21935999 load imb.: force 19.1% Step Time Lambda 21936000 438720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89930e+03 1.22575e+04 3.53510e+01 4.86625e+01 -9.16747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44950e+04 -1.51342e+04 -1.26063e+05 3.15939e+04 -9.44691e+04 Temperature Pressure (bar) Constr. rmsd 3.02211e+02 -8.36379e+01 2.00129e-04 DD step 21936499 load imb.: force 16.9% Step Time Lambda 21936500 438730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14749e+03 1.25807e+04 4.07923e+01 5.95262e+01 -9.08104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51960e+04 -1.54239e+04 -1.25602e+05 3.14191e+04 -9.41828e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 1.57253e+01 1.96744e-04 DD step 21936999 load imb.: force 20.9% Step Time Lambda 21937000 438740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02994e+03 1.23965e+04 4.19111e+01 7.25868e+01 -9.11592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51490e+04 -1.52708e+04 -1.26038e+05 3.08888e+04 -9.51492e+04 Temperature Pressure (bar) Constr. rmsd 2.95467e+02 -2.26135e+01 2.05683e-04 DD step 21937499 load imb.: force 19.4% Step Time Lambda 21937500 438750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21589e+03 1.22012e+04 4.97881e+01 5.98854e+01 -9.13661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45143e+04 -1.52767e+04 -1.25630e+05 3.13914e+04 -9.42389e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 -1.36188e+02 1.93720e-04 DD step 21937999 load imb.: force 21.8% Step Time Lambda 21938000 438760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95097e+03 1.24912e+04 1.99050e+01 5.08006e+01 -9.12940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54506e+04 -1.52813e+04 -1.26513e+05 3.13521e+04 -9.51609e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 8.37573e+00 1.96018e-04 DD step 21938499 load imb.: force 19.3% Step Time Lambda 21938500 438770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93853e+03 1.23369e+04 3.49360e+01 4.17875e+01 -9.08175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49745e+04 -1.51776e+04 -1.25618e+05 3.13810e+04 -9.42365e+04 Temperature Pressure (bar) Constr. rmsd 3.00174e+02 1.02525e+01 1.89420e-04 DD step 21938999 load imb.: force 19.8% Step Time Lambda 21939000 438780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01425e+03 1.23457e+04 2.91993e+01 6.24247e+01 -9.10150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47789e+04 -1.52705e+04 -1.25613e+05 3.17787e+04 -9.38342e+04 Temperature Pressure (bar) Constr. rmsd 3.03978e+02 6.08343e+01 2.04491e-04 DD step 21939499 load imb.: force 21.9% Step Time Lambda 21939500 438790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11094e+03 1.22413e+04 4.12429e+01 5.95506e+01 -9.10456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46963e+04 -1.53256e+04 -1.25614e+05 3.16042e+04 -9.40103e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 -1.42495e+01 2.08523e-04 DD step 21939999 load imb.: force 20.0% Step Time Lambda 21940000 438800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99514e+03 1.21344e+04 1.86376e+01 4.49515e+01 -9.17084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43390e+04 -1.53499e+04 -1.26204e+05 3.08640e+04 -9.53401e+04 Temperature Pressure (bar) Constr. rmsd 2.95230e+02 -3.01722e+01 1.92364e-04 DD step 21940499 load imb.: force 22.2% Step Time Lambda 21940500 438810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19354e+03 1.24554e+04 4.43754e+01 5.01563e+01 -9.13434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50766e+04 -1.54412e+04 -1.26118e+05 3.12545e+04 -9.48631e+04 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 3.31451e+01 2.00593e-04 DD step 21940999 load imb.: force 20.0% Step Time Lambda 21941000 438820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05646e+03 1.22443e+04 3.55709e+01 6.60815e+01 -9.19494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42907e+04 -1.53106e+04 -1.26148e+05 3.08903e+04 -9.52580e+04 Temperature Pressure (bar) Constr. rmsd 2.95481e+02 -4.24070e+01 2.02232e-04 DD step 21941499 load imb.: force 22.3% Step Time Lambda 21941500 438830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02248e+03 1.21405e+04 3.30622e+01 5.66509e+01 -9.14086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46703e+04 -1.53274e+04 -1.26154e+05 3.11831e+04 -9.49705e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 4.51625e+01 1.99472e-04 DD step 21941999 load imb.: force 20.1% Step Time Lambda 21942000 438840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08575e+03 1.22324e+04 4.32646e+01 6.38938e+01 -9.14257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43504e+04 -1.54150e+04 -1.25766e+05 3.12795e+04 -9.44863e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 -5.53201e+01 1.96532e-04 DD step 21942499 load imb.: force 21.2% Step Time Lambda 21942500 438850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00203e+03 1.22919e+04 4.45058e+01 4.45335e+01 -9.14426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47082e+04 -1.51711e+04 -1.25939e+05 3.14100e+04 -9.45289e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 -5.37355e+01 2.05073e-04 DD step 21942999 load imb.: force 20.6% Step Time Lambda 21943000 438860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15927e+03 1.22482e+04 3.64148e+01 5.32122e+01 -9.11008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51534e+04 -1.52724e+04 -1.26029e+05 3.14188e+04 -9.46106e+04 Temperature Pressure (bar) Constr. rmsd 3.00536e+02 6.97499e+00 1.95089e-04 DD step 21943499 load imb.: force 16.0% Step Time Lambda 21943500 438870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99352e+03 1.23566e+04 2.82498e+01 7.63195e+01 -9.09261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50457e+04 -1.53606e+04 -1.25878e+05 3.13752e+04 -9.45025e+04 Temperature Pressure (bar) Constr. rmsd 3.00119e+02 8.60235e+01 1.88418e-04 DD step 21943999 load imb.: force 17.2% Step Time Lambda 21944000 438880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10980e+03 1.22425e+04 3.44658e+01 5.42179e+01 -9.11989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48299e+04 -1.53745e+04 -1.25962e+05 3.16158e+04 -9.43465e+04 Temperature Pressure (bar) Constr. rmsd 3.02421e+02 4.47990e+01 1.94021e-04 DD step 21944499 load imb.: force 21.7% Step Time Lambda 21944500 438890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05483e+03 1.21365e+04 3.43987e+01 6.44128e+01 -9.11717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45339e+04 -1.52222e+04 -1.25638e+05 3.11842e+04 -9.44534e+04 Temperature Pressure (bar) Constr. rmsd 2.98292e+02 -2.80716e+01 1.85213e-04 DD step 21944999 load imb.: force 19.9% Step Time Lambda 21945000 438900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15638e+03 1.22297e+04 4.45310e+01 6.04475e+01 -9.08951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48749e+04 -1.53530e+04 -1.25632e+05 3.12123e+04 -9.44196e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 6.46957e+01 2.00641e-04 DD step 21945499 load imb.: force 20.9% Step Time Lambda 21945500 438910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96630e+03 1.19262e+04 3.34383e+01 9.23785e+01 -9.12153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43999e+04 -1.51091e+04 -1.25706e+05 3.13710e+04 -9.43349e+04 Temperature Pressure (bar) Constr. rmsd 3.00079e+02 -3.34711e+01 1.89294e-04 DD step 21945999 load imb.: force 18.0% Step Time Lambda 21946000 438920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93101e+03 1.20403e+04 2.67917e+01 6.32556e+01 -9.10518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47677e+04 -1.52225e+04 -1.25981e+05 3.14767e+04 -9.45039e+04 Temperature Pressure (bar) Constr. rmsd 3.01090e+02 3.26312e+01 2.02073e-04 DD step 21946499 load imb.: force 18.3% Step Time Lambda 21946500 438930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06006e+03 1.20614e+04 3.32176e+01 7.39288e+01 -9.15819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49053e+04 -1.52852e+04 -1.26544e+05 3.11920e+04 -9.53519e+04 Temperature Pressure (bar) Constr. rmsd 2.98366e+02 9.81460e+01 1.91614e-04 DD step 21946999 load imb.: force 18.4% Step Time Lambda 21947000 438940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99450e+03 1.23023e+04 5.35439e+01 4.33888e+01 -9.12057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54771e+04 -1.52297e+04 -1.26519e+05 3.14573e+04 -9.50615e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 4.74171e+01 1.93994e-04 DD step 21947499 load imb.: force 20.9% Step Time Lambda 21947500 438950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17674e+03 1.21794e+04 4.56084e+01 6.35370e+01 -9.10437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51495e+04 -1.53987e+04 -1.26127e+05 3.16485e+04 -9.44781e+04 Temperature Pressure (bar) Constr. rmsd 3.02733e+02 1.07656e+02 1.89289e-04 DD step 21947999 load imb.: force 17.9% Step Time Lambda 21948000 438960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00437e+03 1.23823e+04 3.37556e+01 7.16736e+01 -9.12719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52482e+04 -1.54994e+04 -1.26527e+05 3.06091e+04 -9.59183e+04 Temperature Pressure (bar) Constr. rmsd 2.92791e+02 -2.00909e+00 1.85300e-04 DD step 21948499 load imb.: force 19.1% Step Time Lambda 21948500 438970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01107e+03 1.20702e+04 3.20361e+01 5.51838e+01 -9.07731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49390e+04 -1.52963e+04 -1.25840e+05 3.09698e+04 -9.48700e+04 Temperature Pressure (bar) Constr. rmsd 2.96241e+02 -4.16187e+00 1.87926e-04 DD step 21948999 load imb.: force 18.3% Step Time Lambda 21949000 438980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13699e+03 1.22901e+04 2.69701e+01 3.88261e+01 -9.09599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47423e+04 -1.53768e+04 -1.25586e+05 3.14470e+04 -9.41389e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 -6.84430e+01 1.88762e-04 DD step 21949499 load imb.: force 21.1% Step Time Lambda 21949500 438990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04674e+03 1.21776e+04 4.73686e+01 5.12731e+01 -9.12632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51109e+04 -1.52811e+04 -1.26332e+05 3.12586e+04 -9.50736e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 3.10344e+01 1.90446e-04 DD step 21949999 load imb.: force 17.8% Step Time Lambda 21950000 439000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01429e+03 1.23862e+04 4.93836e+01 6.09837e+01 -9.13831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50587e+04 -1.53268e+04 -1.26258e+05 3.15702e+04 -9.46876e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 3.73947e+01 1.96746e-04 DD step 21950499 load imb.: force 20.8% Step Time Lambda 21950500 439010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20966e+03 1.22083e+04 4.51867e+01 4.98977e+01 -9.15132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43618e+04 -1.52130e+04 -1.25575e+05 3.13941e+04 -9.41809e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 -4.24193e+00 1.82246e-04 DD step 21950999 load imb.: force 18.2% Step Time Lambda 21951000 439020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19181e+03 1.23261e+04 3.89798e+01 4.90882e+01 -9.13673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47373e+04 -1.53458e+04 -1.25844e+05 3.07713e+04 -9.50731e+04 Temperature Pressure (bar) Constr. rmsd 2.94343e+02 4.31137e+01 1.86746e-04 DD step 21951499 load imb.: force 17.6% Step Time Lambda 21951500 439030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11846e+03 1.24459e+04 2.67461e+01 5.83016e+01 -9.07922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56821e+04 -1.53759e+04 -1.26201e+05 3.11506e+04 -9.50503e+04 Temperature Pressure (bar) Constr. rmsd 2.97970e+02 -5.28175e+00 1.87605e-04 DD step 21951999 load imb.: force 17.3% Step Time Lambda 21952000 439040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09327e+03 1.22941e+04 2.95809e+01 9.01927e+01 -9.12927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48364e+04 -1.52232e+04 -1.25845e+05 3.12844e+04 -9.45607e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 4.36865e+01 1.86213e-04 DD step 21952499 load imb.: force 17.9% Step Time Lambda 21952500 439050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95880e+03 1.23658e+04 3.01633e+01 6.45314e+01 -9.17994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44214e+04 -1.52134e+04 -1.26015e+05 3.15396e+04 -9.44753e+04 Temperature Pressure (bar) Constr. rmsd 3.01692e+02 1.50974e+01 2.04642e-04 DD step 21952999 load imb.: force 21.0% Step Time Lambda 21953000 439060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12837e+03 1.23855e+04 2.89068e+01 5.57186e+01 -9.14381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52446e+04 -1.53842e+04 -1.26468e+05 3.13908e+04 -9.50776e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 2.38783e+01 1.98757e-04 DD step 21953499 load imb.: force 17.7% Step Time Lambda 21953500 439070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05139e+03 1.22606e+04 5.27813e+01 5.50004e+01 -9.07961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47626e+04 -1.53138e+04 -1.25453e+05 3.11393e+04 -9.43134e+04 Temperature Pressure (bar) Constr. rmsd 2.97863e+02 -1.07041e+02 1.95828e-04 DD step 21953999 load imb.: force 19.0% Step Time Lambda 21954000 439080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15645e+03 1.21053e+04 3.05893e+01 5.61496e+01 -9.16547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42761e+04 -1.52242e+04 -1.25807e+05 3.09674e+04 -9.48391e+04 Temperature Pressure (bar) Constr. rmsd 2.96218e+02 -1.56674e+01 2.00893e-04 DD step 21954499 load imb.: force 18.5% Step Time Lambda 21954500 439090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25138e+03 1.21467e+04 2.84015e+01 9.08046e+01 -9.09900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45965e+04 -1.52521e+04 -1.25321e+05 3.12849e+04 -9.40364e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 1.10691e+02 1.90805e-04 DD step 21954999 load imb.: force 20.0% Step Time Lambda 21955000 439100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96518e+03 1.20750e+04 2.81603e+01 5.96908e+01 -9.07083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52295e+04 -1.53206e+04 -1.26130e+05 3.14305e+04 -9.46999e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 4.91869e+01 1.87126e-04 DD step 21955499 load imb.: force 24.6% Step Time Lambda 21955500 439110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13779e+03 1.21781e+04 2.34241e+01 6.81991e+01 -9.14458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46248e+04 -1.53473e+04 -1.26010e+05 3.13986e+04 -9.46117e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 6.04681e+01 1.93376e-04 DD step 21955999 load imb.: force 20.1% Step Time Lambda 21956000 439120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08902e+03 1.22759e+04 4.51805e+01 6.53269e+01 -9.09773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43475e+04 -1.51646e+04 -1.25014e+05 3.13932e+04 -9.36209e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 2.48728e+01 2.01867e-04 DD step 21956499 load imb.: force 20.2% Step Time Lambda 21956500 439130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06096e+03 1.22744e+04 2.86346e+01 7.52010e+01 -9.08518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48367e+04 -1.53090e+04 -1.25558e+05 3.19377e+04 -9.36206e+04 Temperature Pressure (bar) Constr. rmsd 3.05499e+02 -3.16414e+01 1.89110e-04 DD step 21956999 load imb.: force 19.1% Step Time Lambda 21957000 439140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15592e+03 1.25453e+04 1.75803e+01 4.72507e+01 -9.10879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57445e+04 -1.54131e+04 -1.26479e+05 3.15554e+04 -9.49241e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 2.96029e+01 2.07520e-04 DD step 21957499 load imb.: force 17.0% Step Time Lambda 21957500 439150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04083e+03 1.23139e+04 2.77198e+01 6.94190e+01 -9.14806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49316e+04 -1.53754e+04 -1.26336e+05 3.14190e+04 -9.49168e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 3.83123e+01 1.97854e-04 DD step 21957999 load imb.: force 16.8% Step Time Lambda 21958000 439160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04320e+03 1.21460e+04 4.63991e+01 7.95202e+01 -9.09333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48640e+04 -1.51644e+04 -1.25647e+05 3.09226e+04 -9.47241e+04 Temperature Pressure (bar) Constr. rmsd 2.95789e+02 4.19702e+01 2.06546e-04 DD step 21958499 load imb.: force 23.9% Step Time Lambda 21958500 439170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94774e+03 1.22097e+04 1.91556e+01 5.83210e+01 -9.12123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43037e+04 -1.51725e+04 -1.25454e+05 3.19505e+04 -9.35031e+04 Temperature Pressure (bar) Constr. rmsd 3.05622e+02 8.20795e+01 2.03753e-04 DD step 21958999 load imb.: force 23.4% Step Time Lambda 21959000 439180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17178e+03 1.22491e+04 3.56644e+01 6.93532e+01 -9.09375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51455e+04 -1.54501e+04 -1.26007e+05 3.13556e+04 -9.46516e+04 Temperature Pressure (bar) Constr. rmsd 2.99932e+02 3.46947e+01 2.07673e-04 DD step 21959499 load imb.: force 18.7% Step Time Lambda 21959500 439190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03512e+03 1.22299e+04 3.52083e+01 6.98242e+01 -9.12932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45793e+04 -1.52913e+04 -1.25794e+05 3.07510e+04 -9.50427e+04 Temperature Pressure (bar) Constr. rmsd 2.94148e+02 -1.27981e+01 1.93579e-04 DD step 21959999 load imb.: force 21.5% Step Time Lambda 21960000 439200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09953e+03 1.24234e+04 3.03284e+01 6.08668e+01 -9.08354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52367e+04 -1.53257e+04 -1.25784e+05 3.10528e+04 -9.47308e+04 Temperature Pressure (bar) Constr. rmsd 2.97036e+02 -1.35591e+01 1.93244e-04 DD step 21960499 load imb.: force 18.8% Step Time Lambda 21960500 439210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93897e+03 1.22328e+04 4.70961e+01 6.47397e+01 -9.13894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45179e+04 -1.52507e+04 -1.25874e+05 3.13030e+04 -9.45714e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 -4.94926e+01 1.97070e-04 DD step 21960999 load imb.: force 20.9% Step Time Lambda 21961000 439220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08790e+03 1.21213e+04 3.85280e+01 7.00184e+01 -9.04935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48529e+04 -1.51858e+04 -1.25214e+05 3.13415e+04 -9.38728e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 6.11812e+01 1.89190e-04 DD step 21961499 load imb.: force 21.0% Step Time Lambda 21961500 439230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09149e+03 1.21366e+04 3.13074e+01 6.91957e+01 -9.14900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45868e+04 -1.51067e+04 -1.25855e+05 3.12542e+04 -9.46008e+04 Temperature Pressure (bar) Constr. rmsd 2.98961e+02 2.36933e+01 1.91185e-04 DD step 21961999 load imb.: force 22.4% Step Time Lambda 21962000 439240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10802e+03 1.20487e+04 2.99935e+01 6.68577e+01 -9.14378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45277e+04 -1.51192e+04 -1.25831e+05 3.12618e+04 -9.45693e+04 Temperature Pressure (bar) Constr. rmsd 2.99034e+02 -6.03972e+01 1.97364e-04 DD step 21962499 load imb.: force 23.1% Step Time Lambda 21962500 439250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95761e+03 1.23138e+04 2.47818e+01 5.93586e+01 -9.11207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53703e+04 -1.53467e+04 -1.26482e+05 3.16039e+04 -9.48783e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 -1.96468e+01 2.05670e-04 DD step 21962999 load imb.: force 20.1% Step Time Lambda 21963000 439260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15855e+03 1.24044e+04 3.45445e+01 7.12914e+01 -9.09548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52544e+04 -1.54732e+04 -1.26014e+05 3.19168e+04 -9.40967e+04 Temperature Pressure (bar) Constr. rmsd 3.05300e+02 -1.99459e+01 2.06041e-04 DD step 21963499 load imb.: force 21.2% Step Time Lambda 21963500 439270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91598e+03 1.21461e+04 2.56582e+01 7.14853e+01 -9.13928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44561e+04 -1.51448e+04 -1.25834e+05 3.13984e+04 -9.44359e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -5.41959e+01 1.90816e-04 DD step 21963999 load imb.: force 16.3% Step Time Lambda 21964000 439280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13831e+03 1.19972e+04 2.38766e+01 8.15518e+01 -9.11915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46441e+04 -1.52065e+04 -1.25801e+05 3.12531e+04 -9.45480e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 -6.99550e+00 1.88664e-04 DD step 21964499 load imb.: force 18.4% Step Time Lambda 21964500 439290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14505e+03 1.22038e+04 4.39908e+01 6.57608e+01 -9.12233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49753e+04 -1.53888e+04 -1.26129e+05 3.18954e+04 -9.42333e+04 Temperature Pressure (bar) Constr. rmsd 3.05095e+02 -2.65735e+01 1.99447e-04 DD step 21964999 load imb.: force 18.4% Step Time Lambda 21965000 439300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05068e+03 1.21204e+04 2.10852e+01 6.31772e+01 -9.18276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37565e+04 -1.52556e+04 -1.25584e+05 3.11146e+04 -9.44698e+04 Temperature Pressure (bar) Constr. rmsd 2.97626e+02 -8.37204e+01 1.93029e-04 DD step 21965499 load imb.: force 21.1% Step Time Lambda 21965500 439310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99845e+03 1.24085e+04 3.32960e+01 7.26543e+01 -9.06839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51412e+04 -1.53903e+04 -1.25702e+05 3.15284e+04 -9.41740e+04 Temperature Pressure (bar) Constr. rmsd 3.01585e+02 -2.65890e+01 2.09278e-04 DD step 21965999 load imb.: force 21.8% Step Time Lambda 21966000 439320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11424e+03 1.23539e+04 2.68200e+01 5.86933e+01 -9.09655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51265e+04 -1.53720e+04 -1.25910e+05 3.12624e+04 -9.46478e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 -3.96557e+01 1.88099e-04 DD step 21966499 load imb.: force 19.6% Step Time Lambda 21966500 439330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98714e+03 1.22331e+04 4.63331e+01 6.62303e+01 -9.11163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44982e+04 -1.53063e+04 -1.25588e+05 3.08446e+04 -9.47435e+04 Temperature Pressure (bar) Constr. rmsd 2.95044e+02 3.67860e+01 1.90751e-04 DD step 21966999 load imb.: force 18.3% Step Time Lambda 21967000 439340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94112e+03 1.23012e+04 2.51340e+01 6.08291e+01 -9.13142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43618e+04 -1.52402e+04 -1.25588e+05 3.13426e+04 -9.42454e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 -1.19417e+02 2.03852e-04 DD step 21967499 load imb.: force 20.4% Step Time Lambda 21967500 439350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10522e+03 1.20874e+04 3.80304e+01 6.73000e+01 -9.13377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43532e+04 -1.52410e+04 -1.25634e+05 3.17487e+04 -9.38852e+04 Temperature Pressure (bar) Constr. rmsd 3.03692e+02 8.21290e+00 2.03799e-04 DD step 21967999 load imb.: force 17.7% Step Time Lambda 21968000 439360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03981e+03 1.22360e+04 2.04524e+01 7.49895e+01 -9.05681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45329e+04 -1.52492e+04 -1.24979e+05 3.19387e+04 -9.30403e+04 Temperature Pressure (bar) Constr. rmsd 3.05509e+02 8.56708e+01 2.00462e-04 DD step 21968499 load imb.: force 16.1% Step Time Lambda 21968500 439370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10742e+03 1.21788e+04 3.47201e+01 7.30435e+01 -9.15118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42870e+04 -1.51255e+04 -1.25530e+05 3.15424e+04 -9.39880e+04 Temperature Pressure (bar) Constr. rmsd 3.01718e+02 5.52930e+00 2.07412e-04 DD step 21968999 load imb.: force 16.0% Step Time Lambda 21969000 439380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96332e+03 1.23883e+04 2.92442e+01 7.85416e+01 -9.13655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43549e+04 -1.52765e+04 -1.25537e+05 3.15508e+04 -9.39866e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 -5.38177e+01 1.86918e-04 DD step 21969499 load imb.: force 19.9% Step Time Lambda 21969500 439390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06643e+03 1.23319e+04 3.25910e+01 6.15169e+01 -9.13502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49188e+04 -1.53930e+04 -1.26170e+05 3.14478e+04 -9.47218e+04 Temperature Pressure (bar) Constr. rmsd 3.00814e+02 -7.87022e+00 2.09933e-04 DD step 21969999 load imb.: force 19.1% Step Time Lambda 21970000 439400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11663e+03 1.23662e+04 2.93878e+01 6.34969e+01 -9.09512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60601e+04 -1.54289e+04 -1.26864e+05 3.10917e+04 -9.57728e+04 Temperature Pressure (bar) Constr. rmsd 2.97407e+02 3.06913e+01 2.05096e-04 DD step 21970499 load imb.: force 20.8% Step Time Lambda 21970500 439410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04330e+03 1.20005e+04 3.20686e+01 6.70076e+01 -9.08957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41766e+04 -1.50307e+04 -1.24960e+05 3.17017e+04 -9.32584e+04 Temperature Pressure (bar) Constr. rmsd 3.03242e+02 2.33964e+01 1.90561e-04 DD step 21970999 load imb.: force 19.3% Step Time Lambda 21971000 439420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04352e+03 1.23635e+04 3.00070e+01 7.23131e+01 -9.11269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52152e+04 -1.53800e+04 -1.26213e+05 3.12757e+04 -9.49370e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 1.45732e+01 2.00856e-04 DD step 21971499 load imb.: force 19.7% Step Time Lambda 21971500 439430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07655e+03 1.23573e+04 3.20519e+01 6.98530e+01 -9.16633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51335e+04 -1.50439e+04 -1.26305e+05 3.09270e+04 -9.53780e+04 Temperature Pressure (bar) Constr. rmsd 2.95832e+02 7.18456e+01 1.83535e-04 DD step 21971999 load imb.: force 19.3% Step Time Lambda 21972000 439440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98597e+03 1.21043e+04 2.70787e+01 5.41683e+01 -9.10903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50286e+04 -1.51761e+04 -1.26123e+05 3.14540e+04 -9.46694e+04 Temperature Pressure (bar) Constr. rmsd 3.00873e+02 7.70026e+01 1.95832e-04 DD step 21972499 load imb.: force 18.0% Step Time Lambda 21972500 439450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99261e+03 1.23920e+04 4.37858e+01 7.85036e+01 -9.10427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53607e+04 -1.53593e+04 -1.26256e+05 3.17039e+04 -9.45519e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 -4.03315e+01 2.01331e-04 DD step 21972999 load imb.: force 21.4% Step Time Lambda 21973000 439460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19370e+03 1.21361e+04 3.97487e+01 9.26350e+01 -9.19283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44868e+04 -1.51087e+04 -1.26062e+05 3.10035e+04 -9.50581e+04 Temperature Pressure (bar) Constr. rmsd 2.96563e+02 7.14070e+00 1.94316e-04 DD step 21973499 load imb.: force 18.3% Step Time Lambda 21973500 439470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94708e+03 1.21357e+04 3.05357e+01 4.29358e+01 -9.10790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43469e+04 -1.50972e+04 -1.25367e+05 3.11620e+04 -9.42047e+04 Temperature Pressure (bar) Constr. rmsd 2.98080e+02 3.02909e+01 2.06271e-04 DD step 21973999 load imb.: force 18.1% Step Time Lambda 21974000 439480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04827e+03 1.21046e+04 4.26944e+01 5.98014e+01 -9.09873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45316e+04 -1.52052e+04 -1.25469e+05 3.13468e+04 -9.41220e+04 Temperature Pressure (bar) Constr. rmsd 2.99847e+02 -7.50672e+01 1.97861e-04 DD step 21974499 load imb.: force 21.2% Step Time Lambda 21974500 439490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20418e+03 1.20270e+04 3.11327e+01 7.47587e+01 -9.15862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49547e+04 -1.52149e+04 -1.26419e+05 3.13004e+04 -9.51183e+04 Temperature Pressure (bar) Constr. rmsd 2.99404e+02 8.60046e+01 2.03894e-04 DD step 21974999 load imb.: force 19.4% Step Time Lambda 21975000 439500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09300e+03 1.22445e+04 5.03919e+01 4.98016e+01 -9.15905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46556e+04 -1.52818e+04 -1.26090e+05 3.15279e+04 -9.45622e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 -2.18283e+01 1.95165e-04 DD step 21975499 load imb.: force 18.7% Step Time Lambda 21975500 439510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24604e+03 1.21116e+04 2.47585e+01 5.65814e+01 -9.18333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49700e+04 -1.54236e+04 -1.26788e+05 3.11627e+04 -9.56252e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 -2.02172e+01 1.96757e-04 DD step 21975999 load imb.: force 21.8% Step Time Lambda 21976000 439520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06467e+03 1.23173e+04 3.74904e+01 4.92174e+01 -9.08365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51839e+04 -1.54636e+04 -1.26015e+05 3.10423e+04 -9.49730e+04 Temperature Pressure (bar) Constr. rmsd 2.96935e+02 -9.15993e+01 1.83438e-04 DD step 21976499 load imb.: force 17.0% Step Time Lambda 21976500 439530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12576e+03 1.23644e+04 3.94799e+01 6.99380e+01 -9.16625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46053e+04 -1.53389e+04 -1.26007e+05 3.16657e+04 -9.43414e+04 Temperature Pressure (bar) Constr. rmsd 3.02898e+02 7.86894e+01 1.96787e-04 DD step 21976999 load imb.: force 18.9% Step Time Lambda 21977000 439540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10306e+03 1.21540e+04 3.68925e+01 5.95444e+01 -9.11792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44640e+04 -1.52200e+04 -1.25510e+05 3.14145e+04 -9.40952e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 7.59295e+01 1.98268e-04 DD step 21977499 load imb.: force 19.5% Step Time Lambda 21977500 439550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09992e+03 1.24872e+04 3.42934e+01 7.97175e+01 -9.16835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46690e+04 -1.53770e+04 -1.26028e+05 3.14187e+04 -9.46096e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 4.36247e+01 1.95404e-04 DD step 21977999 load imb.: force 20.8% Step Time Lambda 21978000 439560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09265e+03 1.26502e+04 2.86506e+01 5.51832e+01 -9.03866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56000e+04 -1.53518e+04 -1.25512e+05 3.12354e+04 -9.42764e+04 Temperature Pressure (bar) Constr. rmsd 2.98782e+02 2.42744e+01 1.96752e-04 DD step 21978499 load imb.: force 19.3% Step Time Lambda 21978500 439570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13695e+03 1.21043e+04 2.78454e+01 4.89868e+01 -9.10081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47091e+04 -1.52500e+04 -1.25649e+05 3.12494e+04 -9.43998e+04 Temperature Pressure (bar) Constr. rmsd 2.98915e+02 9.72038e+00 1.83429e-04 DD step 21978999 load imb.: force 17.0% Step Time Lambda 21979000 439580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10251e+03 1.21466e+04 3.32294e+01 5.42633e+01 -9.12539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47493e+04 -1.54547e+04 -1.26121e+05 3.08865e+04 -9.52347e+04 Temperature Pressure (bar) Constr. rmsd 2.95444e+02 -1.19560e+02 1.92106e-04 DD step 21979499 load imb.: force 18.6% Step Time Lambda 21979500 439590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96852e+03 1.22174e+04 4.74148e+01 8.04147e+01 -9.10408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49252e+04 -1.52038e+04 -1.25856e+05 3.14676e+04 -9.43883e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 1.97534e+00 1.94866e-04 DD step 21979999 load imb.: force 17.3% Step Time Lambda 21980000 439600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92227e+03 1.21532e+04 2.85491e+01 5.06980e+01 -9.04976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48547e+04 -1.52070e+04 -1.25405e+05 3.13788e+04 -9.40258e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 3.11148e+01 2.01927e-04 DD step 21980499 load imb.: force 16.3% Step Time Lambda 21980500 439610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06968e+03 1.23583e+04 4.20287e+01 4.22655e+01 -9.10746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58518e+04 -1.55020e+04 -1.26916e+05 3.10843e+04 -9.58318e+04 Temperature Pressure (bar) Constr. rmsd 2.97337e+02 -1.35260e+01 1.90200e-04 DD step 21980999 load imb.: force 19.7% Step Time Lambda 21981000 439620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24844e+03 1.20295e+04 3.73221e+01 5.32917e+01 -9.15411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53230e+04 -1.53746e+04 -1.26870e+05 3.15761e+04 -9.52940e+04 Temperature Pressure (bar) Constr. rmsd 3.02041e+02 7.79683e+00 2.02374e-04 DD step 21981499 load imb.: force 16.7% Step Time Lambda 21981500 439630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16542e+03 1.22949e+04 5.01083e+01 6.02630e+01 -9.12710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46653e+04 -1.52076e+04 -1.25573e+05 3.14590e+04 -9.41141e+04 Temperature Pressure (bar) Constr. rmsd 3.00921e+02 5.38755e+01 1.89377e-04 DD step 21981999 load imb.: force 18.5% Step Time Lambda 21982000 439640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30303e+03 1.22269e+04 4.38286e+01 1.04521e+02 -9.13007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46926e+04 -1.52005e+04 -1.25515e+05 3.19360e+04 -9.35795e+04 Temperature Pressure (bar) Constr. rmsd 3.05484e+02 2.98674e+01 2.03407e-04 DD step 21982499 load imb.: force 19.3% Step Time Lambda 21982500 439650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05416e+03 1.20635e+04 4.03654e+01 6.94740e+01 -9.09512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43700e+04 -1.52156e+04 -1.25309e+05 3.10094e+04 -9.42999e+04 Temperature Pressure (bar) Constr. rmsd 2.96620e+02 -1.09524e+01 1.80526e-04 DD step 21982999 load imb.: force 19.1% Step Time Lambda 21983000 439660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05927e+03 1.22893e+04 5.53161e+01 4.71785e+01 -9.08821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51923e+04 -1.54385e+04 -1.26062e+05 3.14385e+04 -9.46233e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 -4.34876e+01 2.03427e-04 DD step 21983499 load imb.: force 19.1% Step Time Lambda 21983500 439670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02612e+03 1.21797e+04 4.25734e+01 7.53845e+01 -9.18409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41418e+04 -1.51924e+04 -1.25851e+05 3.10975e+04 -9.47538e+04 Temperature Pressure (bar) Constr. rmsd 2.97463e+02 6.65823e+01 1.88817e-04 DD step 21983999 load imb.: force 18.0% Step Time Lambda 21984000 439680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24302e+03 1.22603e+04 3.88588e+01 7.90783e+01 -9.12797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49612e+04 -1.54118e+04 -1.26032e+05 3.13389e+04 -9.46926e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 9.15728e+01 1.89169e-04 DD step 21984499 load imb.: force 19.8% Step Time Lambda 21984500 439690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14359e+03 1.22257e+04 4.20143e+01 5.27215e+01 -9.13314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43409e+04 -1.52783e+04 -1.25487e+05 3.15634e+04 -9.39232e+04 Temperature Pressure (bar) Constr. rmsd 3.01920e+02 -2.91211e+01 1.89352e-04 DD step 21984999 load imb.: force 20.9% Step Time Lambda 21985000 439700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00232e+03 1.23092e+04 4.18071e+01 5.21504e+01 -9.08809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50191e+04 -1.53976e+04 -1.25892e+05 3.15907e+04 -9.43015e+04 Temperature Pressure (bar) Constr. rmsd 3.02180e+02 -4.55952e+01 2.05154e-04 DD step 21985499 load imb.: force 19.1% Step Time Lambda 21985500 439710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11430e+03 1.21376e+04 4.62447e+01 6.15153e+01 -9.12768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51957e+04 -1.53620e+04 -1.26475e+05 3.12150e+04 -9.52598e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 3.20970e+01 1.90679e-04 DD step 21985999 load imb.: force 19.6% Step Time Lambda 21986000 439720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11439e+03 1.22786e+04 1.92215e+01 6.41673e+01 -9.13450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47289e+04 -1.52790e+04 -1.25876e+05 3.12858e+04 -9.45907e+04 Temperature Pressure (bar) Constr. rmsd 2.99264e+02 -1.77778e+01 1.94478e-04 DD step 21986499 load imb.: force 18.7% Step Time Lambda 21986500 439730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23310e+03 1.22796e+04 2.87201e+01 4.89107e+01 -9.08490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57041e+04 -1.53713e+04 -1.26334e+05 3.13196e+04 -9.50144e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 1.29711e+02 1.96399e-04 DD step 21986999 load imb.: force 19.9% Step Time Lambda 21987000 439740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15128e+03 1.19665e+04 4.23754e+01 6.97656e+01 -9.17488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42681e+04 -1.52243e+04 -1.26011e+05 3.14117e+04 -9.45997e+04 Temperature Pressure (bar) Constr. rmsd 3.00468e+02 2.70234e+01 1.92895e-04 DD step 21987499 load imb.: force 20.4% Step Time Lambda 21987500 439750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11245e+03 1.23734e+04 5.56615e+01 5.87317e+01 -9.06221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53703e+04 -1.53944e+04 -1.25787e+05 3.13473e+04 -9.44392e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 -6.88569e+01 2.21166e-04 DD step 21987999 load imb.: force 17.1% Step Time Lambda 21988000 439760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22531e+03 1.22152e+04 1.87271e+01 5.54287e+01 -9.17577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50138e+04 -1.52720e+04 -1.26529e+05 3.12222e+04 -9.53066e+04 Temperature Pressure (bar) Constr. rmsd 2.98656e+02 -2.25649e+00 2.04865e-04 DD step 21988499 load imb.: force 19.1% Step Time Lambda 21988500 439770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03702e+03 1.20007e+04 3.79849e+01 5.06788e+01 -9.17320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44026e+04 -1.51627e+04 -1.26171e+05 3.15861e+04 -9.45849e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 3.47164e+00 2.07476e-04 DD step 21988999 load imb.: force 17.2% Step Time Lambda 21989000 439780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85244e+03 1.23004e+04 3.50152e+01 6.75429e+01 -9.16112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46281e+04 -1.51876e+04 -1.26172e+05 3.16337e+04 -9.45378e+04 Temperature Pressure (bar) Constr. rmsd 3.02592e+02 -8.17269e+01 2.05783e-04 DD step 21989499 load imb.: force 19.6% Step Time Lambda 21989500 439790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04330e+03 1.21650e+04 2.94488e+01 6.85611e+01 -9.16196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45114e+04 -1.52752e+04 -1.26100e+05 3.14271e+04 -9.46729e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 -8.35550e+01 2.01884e-04 DD step 21989999 load imb.: force 19.4% Step Time Lambda 21990000 439800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08852e+03 1.23229e+04 3.79801e+01 4.93105e+01 -9.12992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50859e+04 -1.53514e+04 -1.26238e+05 3.12194e+04 -9.50183e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 -3.84911e+01 1.86048e-04 DD step 21990499 load imb.: force 17.6% Step Time Lambda 21990500 439810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16616e+03 1.21909e+04 2.43914e+01 5.88597e+01 -9.13703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46536e+04 -1.53141e+04 -1.25898e+05 3.14936e+04 -9.44041e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 -5.70213e+01 1.94544e-04 DD step 21990999 load imb.: force 17.0% Step Time Lambda 21991000 439820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03889e+03 1.21410e+04 2.76362e+01 5.76845e+01 -9.12501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49057e+04 -1.52739e+04 -1.26164e+05 3.14953e+04 -9.46692e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 1.62047e+01 1.96429e-04 DD step 21991499 load imb.: force 17.9% Step Time Lambda 21991500 439830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10429e+03 1.21670e+04 2.18584e+01 6.95135e+01 -9.12587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46458e+04 -1.52775e+04 -1.25819e+05 3.14270e+04 -9.43923e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 6.58117e+01 1.98790e-04 DD step 21991999 load imb.: force 18.5% Step Time Lambda 21992000 439840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08126e+03 1.20840e+04 2.97519e+01 7.25901e+01 -9.17586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49865e+04 -1.52161e+04 -1.26694e+05 3.12385e+04 -9.54550e+04 Temperature Pressure (bar) Constr. rmsd 2.98812e+02 8.17894e+01 1.91067e-04 DD step 21992499 load imb.: force 19.7% Step Time Lambda 21992500 439850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03879e+03 1.21542e+04 2.34497e+01 5.26474e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45053e+04 -1.51770e+04 -1.25492e+05 3.16359e+04 -9.38558e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 -5.64450e+01 1.96921e-04 DD step 21992999 load imb.: force 21.0% Step Time Lambda 21993000 439860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22018e+03 1.24561e+04 2.88925e+01 5.65902e+01 -9.12541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50658e+04 -1.54427e+04 -1.26001e+05 3.14833e+04 -9.45175e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 3.84445e+01 2.11508e-04 DD step 21993499 load imb.: force 20.7% Step Time Lambda 21993500 439870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07961e+03 1.19904e+04 3.71000e+01 7.85599e+01 -9.11749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44712e+04 -1.50808e+04 -1.25541e+05 3.15470e+04 -9.39942e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 -8.20537e+01 1.98096e-04 DD step 21993999 load imb.: force 16.8% Step Time Lambda 21994000 439880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09024e+03 1.21300e+04 1.79102e+01 4.68657e+01 -9.17981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43775e+04 -1.51982e+04 -1.26089e+05 3.10906e+04 -9.49982e+04 Temperature Pressure (bar) Constr. rmsd 2.97397e+02 -5.94686e+01 1.89974e-04 DD step 21994499 load imb.: force 16.6% Step Time Lambda 21994500 439890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12484e+03 1.21741e+04 2.79062e+01 7.04717e+01 -9.08573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51081e+04 -1.53340e+04 -1.25902e+05 3.13480e+04 -9.45540e+04 Temperature Pressure (bar) Constr. rmsd 2.99859e+02 7.23458e+00 1.84248e-04 DD step 21994999 load imb.: force 20.4% Step Time Lambda 21995000 439900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03988e+03 1.23263e+04 3.95607e+01 5.96897e+01 -9.06000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50331e+04 -1.52291e+04 -1.25397e+05 3.13786e+04 -9.40182e+04 Temperature Pressure (bar) Constr. rmsd 3.00152e+02 2.25056e+01 2.03627e-04 DD step 21995499 load imb.: force 17.3% Step Time Lambda 21995500 439910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11990e+03 1.22480e+04 3.63711e+01 5.56184e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48103e+04 -1.53576e+04 -1.26044e+05 3.09327e+04 -9.51114e+04 Temperature Pressure (bar) Constr. rmsd 2.95886e+02 -2.16412e+01 1.99776e-04 DD step 21995999 load imb.: force 22.7% Step Time Lambda 21996000 439920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99362e+03 1.22683e+04 2.61983e+01 5.94485e+01 -9.09885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47493e+04 -1.52615e+04 -1.25652e+05 3.10695e+04 -9.45822e+04 Temperature Pressure (bar) Constr. rmsd 2.97195e+02 1.11841e+01 2.05116e-04 DD step 21996499 load imb.: force 17.2% Step Time Lambda 21996500 439930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15031e+03 1.23388e+04 3.68635e+01 4.43146e+01 -9.16767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57976e+04 -1.54652e+04 -1.27369e+05 3.13170e+04 -9.60523e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 1.35090e+02 2.04017e-04 DD step 21996999 load imb.: force 19.5% Step Time Lambda 21997000 439940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12982e+03 1.23749e+04 4.27149e+01 5.36095e+01 -9.10487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53073e+04 -1.52762e+04 -1.26031e+05 3.13837e+04 -9.46475e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 6.14102e+00 1.94368e-04 DD step 21997499 load imb.: force 20.7% Step Time Lambda 21997500 439950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98864e+03 1.21141e+04 2.84385e+01 3.54155e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47440e+04 -1.50644e+04 -1.25656e+05 3.12195e+04 -9.44362e+04 Temperature Pressure (bar) Constr. rmsd 2.98630e+02 -1.67450e+00 1.99889e-04 DD step 21997999 load imb.: force 17.5% Step Time Lambda 21998000 439960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14466e+03 1.22456e+04 1.92455e+01 5.64534e+01 -9.19796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43309e+04 -1.51775e+04 -1.26022e+05 3.12066e+04 -9.48153e+04 Temperature Pressure (bar) Constr. rmsd 2.98506e+02 -4.05706e+01 1.89414e-04 DD step 21998499 load imb.: force 19.2% Step Time Lambda 21998500 439970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09886e+03 1.22545e+04 2.89037e+01 3.72305e+01 -9.11297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55163e+04 -1.54071e+04 -1.26634e+05 3.10143e+04 -9.56193e+04 Temperature Pressure (bar) Constr. rmsd 2.96667e+02 1.26438e+01 1.95547e-04 DD step 21998999 load imb.: force 19.6% Step Time Lambda 21999000 439980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08244e+03 1.23575e+04 2.92460e+01 4.57182e+01 -9.12124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50113e+04 -1.52716e+04 -1.25980e+05 3.06384e+04 -9.53419e+04 Temperature Pressure (bar) Constr. rmsd 2.93071e+02 -5.12649e+01 1.96694e-04 DD step 21999499 load imb.: force 17.9% Step Time Lambda 21999500 439990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93104e+03 1.19850e+04 2.36928e+01 4.56737e+01 -9.11402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46323e+04 -1.51718e+04 -1.25959e+05 3.15941e+04 -9.43648e+04 Temperature Pressure (bar) Constr. rmsd 3.02213e+02 -7.13777e+00 1.82391e-04 DD step 21999999 load imb.: force 16.3% Step Time Lambda 22000000 440000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03986e+03 1.22370e+04 5.24765e+01 5.89429e+01 -9.10325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48754e+04 -1.52887e+04 -1.25808e+05 3.11977e+04 -9.46107e+04 Temperature Pressure (bar) Constr. rmsd 2.98421e+02 -5.54088e+01 1.96779e-04 DD step 22000499 load imb.: force 16.7% Step Time Lambda 22000500 440010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02086e+03 1.23098e+04 3.60941e+01 5.63971e+01 -9.14751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49159e+04 -1.53693e+04 -1.26337e+05 3.16287e+04 -9.47084e+04 Temperature Pressure (bar) Constr. rmsd 3.02544e+02 2.73377e+01 1.98277e-04 DD step 22000999 load imb.: force 17.3% Step Time Lambda 22001000 440020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00231e+03 1.23687e+04 4.04324e+01 4.99875e+01 -9.12552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51911e+04 -1.52424e+04 -1.26227e+05 3.13574e+04 -9.48699e+04 Temperature Pressure (bar) Constr. rmsd 2.99949e+02 7.85498e+01 2.05725e-04 DD step 22001499 load imb.: force 22.3% Step Time Lambda 22001500 440030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23951e+03 1.25070e+04 2.66371e+01 6.66701e+01 -9.17587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53808e+04 -1.54388e+04 -1.26738e+05 3.13458e+04 -9.53927e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 1.24275e+01 2.02499e-04 DD step 22001999 load imb.: force 16.1% Step Time Lambda 22002000 440040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10452e+03 1.24804e+04 3.83686e+01 6.99671e+01 -9.12083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55869e+04 -1.54592e+04 -1.26561e+05 3.15893e+04 -9.49718e+04 Temperature Pressure (bar) Constr. rmsd 3.02167e+02 5.82228e+01 1.87923e-04 DD step 22002499 load imb.: force 21.1% Step Time Lambda 22002500 440050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09325e+03 1.22165e+04 2.08113e+01 5.22518e+01 -9.14601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50318e+04 -1.52181e+04 -1.26327e+05 3.13477e+04 -9.49795e+04 Temperature Pressure (bar) Constr. rmsd 2.99856e+02 3.99782e+01 1.98664e-04 DD step 22002999 load imb.: force 15.9% Step Time Lambda 22003000 440060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12126e+03 1.24399e+04 2.36712e+01 5.63596e+01 -9.09231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47329e+04 -1.52488e+04 -1.25264e+05 3.14715e+04 -9.37921e+04 Temperature Pressure (bar) Constr. rmsd 3.01041e+02 -2.57582e+01 1.98507e-04 DD step 22003499 load imb.: force 21.1% Step Time Lambda 22003500 440070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19552e+03 1.22404e+04 3.19509e+01 9.20953e+01 -9.13488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46743e+04 -1.53013e+04 -1.25765e+05 3.10825e+04 -9.46820e+04 Temperature Pressure (bar) Constr. rmsd 2.97319e+02 -1.79736e+01 1.95021e-04 DD step 22003999 load imb.: force 18.3% Step Time Lambda 22004000 440080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08844e+03 1.20753e+04 5.62983e+01 5.80979e+01 -9.12605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46278e+04 -1.50545e+04 -1.25665e+05 3.17191e+04 -9.39456e+04 Temperature Pressure (bar) Constr. rmsd 3.03408e+02 6.38896e+01 2.10076e-04 DD step 22004499 load imb.: force 18.9% Step Time Lambda 22004500 440090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01028e+03 1.21843e+04 3.33210e+01 7.45281e+01 -9.09675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46709e+04 -1.52195e+04 -1.25555e+05 3.20039e+04 -9.35516e+04 Temperature Pressure (bar) Constr. rmsd 3.06133e+02 3.39750e+01 2.08606e-04 DD step 22004999 load imb.: force 16.7% Step Time Lambda 22005000 440100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11592e+03 1.22796e+04 2.51977e+01 4.89353e+01 -9.09841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48897e+04 -1.53584e+04 -1.25763e+05 3.10913e+04 -9.46714e+04 Temperature Pressure (bar) Constr. rmsd 2.97404e+02 -3.10896e+01 1.92038e-04 DD step 22005499 load imb.: force 17.6% Step Time Lambda 22005500 440110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91021e+03 1.22781e+04 3.16302e+01 6.01530e+01 -9.14124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43471e+04 -1.52119e+04 -1.25691e+05 3.10339e+04 -9.46574e+04 Temperature Pressure (bar) Constr. rmsd 2.96854e+02 -3.67715e+00 1.88003e-04 DD step 22005999 load imb.: force 17.3% Step Time Lambda 22006000 440120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15604e+03 1.23314e+04 3.27596e+01 7.65950e+01 -9.13233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45236e+04 -1.52812e+04 -1.25531e+05 3.17223e+04 -9.38091e+04 Temperature Pressure (bar) Constr. rmsd 3.03439e+02 -1.90026e+01 2.00781e-04 DD step 22006499 load imb.: force 19.5% Step Time Lambda 22006500 440130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04613e+03 1.22181e+04 2.09611e+01 7.55896e+01 -9.07109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50296e+04 -1.51628e+04 -1.25543e+05 3.12651e+04 -9.42775e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 -7.15788e+01 2.06378e-04 DD step 22006999 load imb.: force 20.5% Step Time Lambda 22007000 440140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95752e+03 1.23033e+04 2.36848e+01 5.51363e+01 -9.11505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49660e+04 -1.53327e+04 -1.26110e+05 3.12711e+04 -9.48385e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 -3.79468e+01 1.87601e-04 DD step 22007499 load imb.: force 17.7% Step Time Lambda 22007500 440150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15601e+03 1.22964e+04 3.19333e+01 5.69410e+01 -9.06318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47743e+04 -1.53121e+04 -1.25177e+05 3.16425e+04 -9.35345e+04 Temperature Pressure (bar) Constr. rmsd 3.02676e+02 -2.99108e+01 2.08715e-04 DD step 22007999 load imb.: force 24.8% Step Time Lambda 22008000 440160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20319e+03 1.24114e+04 2.85248e+01 5.46048e+01 -9.10830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57712e+04 -1.52774e+04 -1.26434e+05 3.10229e+04 -9.54110e+04 Temperature Pressure (bar) Constr. rmsd 2.96749e+02 -1.49167e+01 1.94342e-04 DD step 22008499 load imb.: force 18.4% Step Time Lambda 22008500 440170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19704e+03 1.23576e+04 2.85583e+01 6.88222e+01 -9.18197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46711e+04 -1.53337e+04 -1.26172e+05 3.10301e+04 -9.51423e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 -7.04031e+01 1.97428e-04 DD step 22008999 load imb.: force 20.2% Step Time Lambda 22009000 440180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22769e+03 1.23482e+04 4.59855e+01 7.36002e+01 -9.11047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56495e+04 -1.53842e+04 -1.26443e+05 3.14829e+04 -9.49601e+04 Temperature Pressure (bar) Constr. rmsd 3.01149e+02 1.54601e+01 2.02652e-04 DD step 22009499 load imb.: force 17.5% Step Time Lambda 22009500 440190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16901e+03 1.20226e+04 3.23332e+01 8.61859e+01 -9.16068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45642e+04 -1.53750e+04 -1.26236e+05 3.15087e+04 -9.47272e+04 Temperature Pressure (bar) Constr. rmsd 3.01396e+02 -6.09427e+01 1.91551e-04 DD step 22009999 load imb.: force 23.2% Step Time Lambda 22010000 440200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04260e+03 1.22130e+04 3.56614e+01 6.22777e+01 -9.10509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51185e+04 -1.53208e+04 -1.26137e+05 3.15064e+04 -9.46303e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 1.00755e+02 1.92000e-04 DD step 22010499 load imb.: force 23.9% Step Time Lambda 22010500 440210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29323e+03 1.24241e+04 2.60082e+01 7.12277e+01 -9.15517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45166e+04 -1.53775e+04 -1.25631e+05 3.11356e+04 -9.44955e+04 Temperature Pressure (bar) Constr. rmsd 2.97827e+02 -7.85028e+01 1.98256e-04 DD step 22010999 load imb.: force 22.2% Step Time Lambda 22011000 440220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19419e+03 1.21376e+04 2.96188e+01 5.23865e+01 -9.08887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44123e+04 -1.52246e+04 -1.25112e+05 3.16276e+04 -9.34843e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 -3.55757e+01 1.97829e-04 DD step 22011499 load imb.: force 18.3% Step Time Lambda 22011500 440230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21128e+03 1.22890e+04 5.42902e+01 5.30715e+01 -9.14549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51486e+04 -1.53877e+04 -1.26384e+05 3.12809e+04 -9.51026e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 -9.78464e+01 1.98376e-04 DD step 22011999 load imb.: force 18.3% Step Time Lambda 22012000 440240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97333e+03 1.21671e+04 3.29466e+01 6.07157e+01 -9.13487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46626e+04 -1.51643e+04 -1.25942e+05 3.16015e+04 -9.43400e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 3.76651e+01 1.89390e-04 DD step 22012499 load imb.: force 21.0% Step Time Lambda 22012500 440250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03771e+03 1.23344e+04 4.37913e+01 7.31494e+01 -9.08190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49718e+04 -1.53129e+04 -1.25615e+05 3.14849e+04 -9.41297e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 8.33033e+01 1.91085e-04 DD step 22012999 load imb.: force 23.3% Step Time Lambda 22013000 440260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24154e+03 1.23117e+04 3.81418e+01 6.25891e+01 -9.11557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57429e+04 -1.53864e+04 -1.26631e+05 3.13896e+04 -9.52413e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 -4.30580e+01 1.96053e-04 DD step 22013499 load imb.: force 19.6% Step Time Lambda 22013500 440270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17310e+03 1.24132e+04 4.40301e+01 4.97307e+01 -9.07266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53089e+04 -1.54572e+04 -1.25813e+05 3.17835e+04 -9.40292e+04 Temperature Pressure (bar) Constr. rmsd 3.04024e+02 2.90323e+01 1.91917e-04 DD step 22013999 load imb.: force 21.1% Step Time Lambda 22014000 440280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01091e+03 1.21615e+04 3.22037e+01 5.21498e+01 -9.11432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44726e+04 -1.52144e+04 -1.25573e+05 3.11489e+04 -9.44245e+04 Temperature Pressure (bar) Constr. rmsd 2.97955e+02 5.62162e+01 1.99512e-04 DD step 22014499 load imb.: force 19.1% Step Time Lambda 22014500 440290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12248e+03 1.21768e+04 2.94692e+01 5.68990e+01 -9.09521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52003e+04 -1.53899e+04 -1.26157e+05 3.16900e+04 -9.44667e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 5.05070e+01 1.91401e-04 DD step 22014999 load imb.: force 20.4% Step Time Lambda 22015000 440300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22461e+03 1.22060e+04 4.08430e+01 4.48890e+01 -9.16426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40160e+04 -1.52772e+04 -1.25419e+05 3.16660e+04 -9.37534e+04 Temperature Pressure (bar) Constr. rmsd 3.02901e+02 -1.11603e+02 2.02298e-04 DD step 22015499 load imb.: force 17.9% Step Time Lambda 22015500 440310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03280e+03 1.22967e+04 2.59910e+01 7.29864e+01 -9.08265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45072e+04 -1.52843e+04 -1.25190e+05 3.10613e+04 -9.41283e+04 Temperature Pressure (bar) Constr. rmsd 2.97116e+02 7.58058e+00 1.96222e-04 DD step 22015999 load imb.: force 18.0% Step Time Lambda 22016000 440320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93163e+03 1.25037e+04 4.68911e+01 6.52206e+01 -9.13412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51548e+04 -1.52844e+04 -1.26233e+05 3.10706e+04 -9.51624e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 -2.96056e+00 1.99957e-04 DD step 22016499 load imb.: force 20.6% Step Time Lambda 22016500 440330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04899e+03 1.23753e+04 3.71129e+01 4.42767e+01 -9.10566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54028e+04 -1.53804e+04 -1.26334e+05 3.12649e+04 -9.50690e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 2.25246e+01 2.07115e-04 DD step 22016999 load imb.: force 18.7% Step Time Lambda 22017000 440340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00523e+03 1.23695e+04 2.77574e+01 3.82013e+01 -9.08921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52947e+04 -1.54144e+04 -1.26160e+05 3.10833e+04 -9.50772e+04 Temperature Pressure (bar) Constr. rmsd 2.97327e+02 6.06952e+00 1.85938e-04 DD step 22017499 load imb.: force 19.8% Step Time Lambda 22017500 440350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33617e+03 1.23882e+04 4.13567e+01 5.59025e+01 -9.08945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51139e+04 -1.53879e+04 -1.25575e+05 3.16215e+04 -9.39532e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 -1.60232e+01 2.06421e-04 DD step 22017999 load imb.: force 21.0% Step Time Lambda 22018000 440360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98015e+03 1.21827e+04 5.14628e+01 5.78208e+01 -9.11282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45092e+04 -1.51388e+04 -1.25504e+05 3.10323e+04 -9.44718e+04 Temperature Pressure (bar) Constr. rmsd 2.96839e+02 7.09574e+00 1.91532e-04 DD step 22018499 load imb.: force 18.4% Step Time Lambda 22018500 440370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02754e+03 1.24342e+04 2.44609e+01 7.49283e+01 -9.10054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52041e+04 -1.53570e+04 -1.26005e+05 3.13210e+04 -9.46844e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 -3.72597e+01 1.87684e-04 DD step 22018999 load imb.: force 18.9% Step Time Lambda 22019000 440380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07055e+03 1.23674e+04 3.08359e+01 6.27694e+01 -9.08681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53523e+04 -1.53158e+04 -1.26005e+05 3.13627e+04 -9.46420e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 3.53796e+01 1.96930e-04 DD step 22019499 load imb.: force 19.0% Step Time Lambda 22019500 440390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08695e+03 1.22792e+04 5.57873e+01 7.97874e+01 -9.16449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45602e+04 -1.54896e+04 -1.26193e+05 3.17597e+04 -9.44332e+04 Temperature Pressure (bar) Constr. rmsd 3.03797e+02 2.78681e+01 2.08103e-04 DD step 22019999 load imb.: force 19.1% Step Time Lambda 22020000 440400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04538e+03 1.21963e+04 3.66714e+01 7.48997e+01 -9.12710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45832e+04 -1.52716e+04 -1.25773e+05 3.13671e+04 -9.44054e+04 Temperature Pressure (bar) Constr. rmsd 3.00042e+02 2.25394e+01 2.09510e-04 DD step 22020499 load imb.: force 17.6% Step Time Lambda 22020500 440410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07363e+03 1.21526e+04 4.03259e+01 6.42914e+01 -9.07470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47817e+04 -1.53079e+04 -1.25506e+05 3.05661e+04 -9.49397e+04 Temperature Pressure (bar) Constr. rmsd 2.92379e+02 7.50267e+01 1.80493e-04 DD step 22020999 load imb.: force 21.6% Step Time Lambda 22021000 440420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04823e+03 1.22381e+04 2.66436e+01 7.38667e+01 -9.07946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48380e+04 -1.52765e+04 -1.25522e+05 3.15661e+04 -9.39562e+04 Temperature Pressure (bar) Constr. rmsd 3.01945e+02 4.25334e+01 2.04586e-04 DD step 22021499 load imb.: force 20.4% Step Time Lambda 22021500 440430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13016e+03 1.24272e+04 4.06375e+01 5.38486e+01 -9.10916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51318e+04 -1.53247e+04 -1.25896e+05 3.12125e+04 -9.46838e+04 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 -6.20516e+01 1.98969e-04 DD step 22021999 load imb.: force 20.0% Step Time Lambda 22022000 440440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08365e+03 1.22060e+04 4.61697e+01 6.11650e+01 -9.09229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46648e+04 -1.50917e+04 -1.25283e+05 3.18012e+04 -9.34813e+04 Temperature Pressure (bar) Constr. rmsd 3.04194e+02 2.33604e+01 1.92262e-04 DD step 22022499 load imb.: force 17.3% Step Time Lambda 22022500 440450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02527e+03 1.23796e+04 3.47793e+01 7.83203e+01 -9.02877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50148e+04 -1.53273e+04 -1.25112e+05 3.11597e+04 -9.39521e+04 Temperature Pressure (bar) Constr. rmsd 2.98058e+02 1.44342e+00 2.05701e-04 DD step 22022999 load imb.: force 19.2% Step Time Lambda 22023000 440460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89761e+03 1.23665e+04 2.83692e+01 6.04565e+01 -9.10927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51310e+04 -1.52093e+04 -1.26080e+05 3.11388e+04 -9.49412e+04 Temperature Pressure (bar) Constr. rmsd 2.97858e+02 2.09387e+01 2.00363e-04 DD step 22023499 load imb.: force 18.3% Step Time Lambda 22023500 440470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20257e+03 1.22821e+04 4.21775e+01 4.61514e+01 -9.06743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53626e+04 -1.53000e+04 -1.25764e+05 3.10898e+04 -9.46741e+04 Temperature Pressure (bar) Constr. rmsd 2.97389e+02 -3.33711e+01 1.98036e-04 DD step 22023999 load imb.: force 18.7% Step Time Lambda 22024000 440480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94987e+03 1.20926e+04 2.22502e+01 5.37246e+01 -9.16341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42605e+04 -1.51661e+04 -1.25942e+05 3.13150e+04 -9.46271e+04 Temperature Pressure (bar) Constr. rmsd 2.99543e+02 -3.59544e+01 1.95246e-04 DD step 22024499 load imb.: force 18.3% Step Time Lambda 22024500 440490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10000e+03 1.20818e+04 2.93947e+01 5.41876e+01 -9.08610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47267e+04 -1.51558e+04 -1.25478e+05 3.12061e+04 -9.42720e+04 Temperature Pressure (bar) Constr. rmsd 2.98502e+02 2.62266e+00 1.92094e-04 DD step 22024999 load imb.: force 19.6% Step Time Lambda 22025000 440500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06336e+03 1.23185e+04 3.94197e+01 6.66886e+01 -9.09858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47267e+04 -1.53378e+04 -1.25562e+05 3.09336e+04 -9.46287e+04 Temperature Pressure (bar) Constr. rmsd 2.95895e+02 -3.94882e+01 1.98764e-04 DD step 22025499 load imb.: force 16.8% Step Time Lambda 22025500 440510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94210e+03 1.22575e+04 3.36429e+01 4.10783e+01 -9.10007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46886e+04 -1.50149e+04 -1.25430e+05 3.11538e+04 -9.42760e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 -2.47880e+01 2.00645e-04 DD step 22025999 load imb.: force 20.0% Step Time Lambda 22026000 440520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97632e+03 1.23143e+04 4.04225e+01 6.56392e+01 -9.09057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47740e+04 -1.52155e+04 -1.25499e+05 3.12848e+04 -9.42137e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 -2.25853e+01 1.93341e-04 DD step 22026499 load imb.: force 20.3% Step Time Lambda 22026500 440530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09272e+03 1.20312e+04 2.76404e+01 8.49146e+01 -9.17500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51413e+04 -1.52102e+04 -1.26865e+05 3.14054e+04 -9.54595e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 -6.12702e+00 1.91112e-04 DD step 22026999 load imb.: force 19.8% Step Time Lambda 22027000 440540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79616e+03 1.22627e+04 4.38265e+01 1.00992e+02 -9.12538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53473e+04 -1.52016e+04 -1.26599e+05 3.11163e+04 -9.54829e+04 Temperature Pressure (bar) Constr. rmsd 2.97642e+02 2.61504e+01 1.88667e-04 DD step 22027499 load imb.: force 19.5% Step Time Lambda 22027500 440550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92658e+03 1.20114e+04 3.41090e+01 9.15038e+01 -9.08638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47749e+04 -1.50824e+04 -1.25657e+05 3.12968e+04 -9.43607e+04 Temperature Pressure (bar) Constr. rmsd 2.99369e+02 6.48887e+01 1.95106e-04 DD step 22027999 load imb.: force 19.5% Step Time Lambda 22028000 440560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95858e+03 1.24662e+04 3.94554e+01 7.60610e+01 -9.07346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50022e+04 -1.52179e+04 -1.25414e+05 3.14661e+04 -9.39484e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 9.87820e+00 1.91628e-04 DD step 22028499 load imb.: force 18.9% Step Time Lambda 22028500 440570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84940e+03 1.21715e+04 3.09999e+01 9.44835e+01 -9.13676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48101e+04 -1.52065e+04 -1.26238e+05 3.08978e+04 -9.53400e+04 Temperature Pressure (bar) Constr. rmsd 2.95553e+02 -6.80811e+01 1.95847e-04 DD step 22028999 load imb.: force 18.9% Step Time Lambda 22029000 440580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01820e+03 1.22459e+04 3.34388e+01 7.13170e+01 -9.11620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46256e+04 -1.51906e+04 -1.25609e+05 3.11458e+04 -9.44637e+04 Temperature Pressure (bar) Constr. rmsd 2.97924e+02 1.60989e+02 1.95386e-04 DD step 22029499 load imb.: force 18.5% Step Time Lambda 22029500 440590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07889e+03 1.22992e+04 3.77703e+01 6.44488e+01 -9.06554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49700e+04 -1.53853e+04 -1.25530e+05 3.18240e+04 -9.37063e+04 Temperature Pressure (bar) Constr. rmsd 3.04412e+02 6.77443e+01 1.95027e-04 DD step 22029999 load imb.: force 21.1% Step Time Lambda 22030000 440600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08542e+03 1.23377e+04 3.43908e+01 4.74299e+01 -9.03721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49437e+04 -1.53761e+04 -1.25187e+05 3.13999e+04 -9.37871e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 2.78340e+01 1.91361e-04 DD step 22030499 load imb.: force 20.8% Step Time Lambda 22030500 440610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20848e+03 1.21915e+04 2.81347e+01 7.19296e+01 -9.09417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49781e+04 -1.53208e+04 -1.25741e+05 3.14612e+04 -9.42794e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 2.52550e+01 1.90239e-04 DD step 22030999 load imb.: force 19.9% Step Time Lambda 22031000 440620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43130e+03 1.22981e+04 3.30185e+01 5.88180e+01 -9.16092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49530e+04 -1.53464e+04 -1.26087e+05 3.13582e+04 -9.47291e+04 Temperature Pressure (bar) Constr. rmsd 2.99957e+02 -2.90063e+01 1.98749e-04 DD step 22031499 load imb.: force 20.3% Step Time Lambda 22031500 440630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40302e+03 1.23257e+04 1.71904e+01 7.23612e+01 -9.15766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50838e+04 -1.53373e+04 -1.26179e+05 3.15260e+04 -9.46534e+04 Temperature Pressure (bar) Constr. rmsd 3.01562e+02 3.44284e+01 1.98981e-04 DD step 22031999 load imb.: force 18.8% Step Time Lambda 22032000 440640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01518e+03 1.25456e+04 2.22518e+01 8.63476e+01 -9.13020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53005e+04 -1.53064e+04 -1.26240e+05 3.10683e+04 -9.51713e+04 Temperature Pressure (bar) Constr. rmsd 2.97184e+02 -3.57895e+01 1.97770e-04 DD step 22032499 load imb.: force 19.4% Step Time Lambda 22032500 440650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23303e+03 1.22272e+04 4.13983e+01 5.65578e+01 -9.13589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48220e+04 -1.52712e+04 -1.25894e+05 3.17937e+04 -9.41002e+04 Temperature Pressure (bar) Constr. rmsd 3.04122e+02 3.10647e+01 1.95081e-04 DD step 22032999 load imb.: force 18.6% Step Time Lambda 22033000 440660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07532e+03 1.23732e+04 2.79257e+01 6.27543e+01 -9.13116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48813e+04 -1.52894e+04 -1.25943e+05 3.14929e+04 -9.44501e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 1.74326e+01 2.02201e-04 DD step 22033499 load imb.: force 17.9% Step Time Lambda 22033500 440670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01110e+03 1.23164e+04 3.42072e+01 7.14148e+01 -9.10644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50136e+04 -1.52252e+04 -1.25870e+05 3.16052e+04 -9.42649e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 1.13471e+01 2.00162e-04 DD step 22033999 load imb.: force 20.2% Step Time Lambda 22034000 440680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03144e+03 1.22366e+04 4.21962e+01 6.67814e+01 -9.15526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43873e+04 -1.52277e+04 -1.25791e+05 3.15426e+04 -9.42479e+04 Temperature Pressure (bar) Constr. rmsd 3.01721e+02 6.05415e+01 1.96226e-04 DD step 22034499 load imb.: force 19.9% Step Time Lambda 22034500 440690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12204e+03 1.21307e+04 3.64132e+01 7.55492e+01 -9.09394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51270e+04 -1.53048e+04 -1.26006e+05 3.16956e+04 -9.43108e+04 Temperature Pressure (bar) Constr. rmsd 3.03184e+02 -3.07112e+01 2.04024e-04 DD step 22034999 load imb.: force 18.5% Step Time Lambda 22035000 440700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22849e+03 1.25823e+04 4.38938e+01 8.18638e+01 -9.15399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48381e+04 -1.55251e+04 -1.25967e+05 3.17529e+04 -9.42137e+04 Temperature Pressure (bar) Constr. rmsd 3.03732e+02 -4.15130e+01 1.94724e-04 DD step 22035499 load imb.: force 18.0% Step Time Lambda 22035500 440710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29046e+03 1.24133e+04 3.21185e+01 4.69560e+01 -9.13967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49452e+04 -1.52879e+04 -1.25847e+05 3.11739e+04 -9.46731e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 2.18314e+01 1.91764e-04 DD step 22035999 load imb.: force 19.0% Step Time Lambda 22036000 440720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11131e+03 1.21542e+04 3.18989e+01 6.63877e+01 -9.12267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42212e+04 -1.52125e+04 -1.25297e+05 3.15852e+04 -9.37114e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 2.62298e+01 1.99327e-04 DD step 22036499 load imb.: force 23.3% Step Time Lambda 22036500 440730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19044e+03 1.23356e+04 3.59354e+01 5.09967e+01 -9.10078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45643e+04 -1.53718e+04 -1.25331e+05 3.15226e+04 -9.38084e+04 Temperature Pressure (bar) Constr. rmsd 3.01529e+02 -1.15407e+01 2.02214e-04 DD step 22036999 load imb.: force 18.2% Step Time Lambda 22037000 440740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99744e+03 1.21835e+04 4.05215e+01 5.17556e+01 -9.12708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40606e+04 -1.52100e+04 -1.25268e+05 3.08858e+04 -9.43823e+04 Temperature Pressure (bar) Constr. rmsd 2.95438e+02 -4.02319e+01 1.79259e-04 DD step 22037499 load imb.: force 21.8% Step Time Lambda 22037500 440750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15413e+03 1.23226e+04 2.91859e+01 6.74772e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47564e+04 -1.53986e+04 -1.25681e+05 3.12684e+04 -9.44124e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 -5.85839e+01 1.87551e-04 DD step 22037999 load imb.: force 20.4% Step Time Lambda 22038000 440760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10603e+03 1.21418e+04 2.70650e+01 5.79875e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38750e+04 -1.51438e+04 -1.24844e+05 3.11254e+04 -9.37188e+04 Temperature Pressure (bar) Constr. rmsd 2.97730e+02 -1.02992e+02 1.97277e-04 DD step 22038499 load imb.: force 19.2% Step Time Lambda 22038500 440770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94395e+03 1.22937e+04 2.46033e+01 5.34044e+01 -9.08099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43334e+04 -1.50360e+04 -1.24864e+05 3.15691e+04 -9.32945e+04 Temperature Pressure (bar) Constr. rmsd 3.01974e+02 2.51665e+01 1.89872e-04 DD step 22038999 load imb.: force 19.9% Step Time Lambda 22039000 440780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10325e+03 1.23914e+04 1.46184e+01 6.70592e+01 -9.09001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47841e+04 -1.53892e+04 -1.25497e+05 3.12083e+04 -9.42887e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 1.39806e+01 1.95402e-04 DD step 22039499 load imb.: force 20.1% Step Time Lambda 22039500 440790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21019e+03 1.22334e+04 4.12766e+01 6.71210e+01 -9.08953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43768e+04 -1.53969e+04 -1.25117e+05 3.11825e+04 -9.39345e+04 Temperature Pressure (bar) Constr. rmsd 2.98275e+02 1.33453e+01 1.88819e-04 DD step 22039999 load imb.: force 19.9% Step Time Lambda 22040000 440800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85748e+03 1.23425e+04 2.31430e+01 5.28764e+01 -9.09695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52749e+04 -1.53334e+04 -1.26302e+05 3.13223e+04 -9.49794e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 -1.63664e+01 2.02367e-04 DD step 22040499 load imb.: force 17.1% Step Time Lambda 22040500 440810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89311e+03 1.22973e+04 4.38688e+01 6.04326e+01 -9.09383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48540e+04 -1.52997e+04 -1.25797e+05 3.14711e+04 -9.43262e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 -5.56027e+01 1.96765e-04 DD step 22040999 load imb.: force 17.3% Step Time Lambda 22041000 440820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02418e+03 1.22124e+04 3.54113e+01 4.64753e+01 -9.05114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49084e+04 -1.51875e+04 -1.25289e+05 3.13744e+04 -9.39145e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 -2.28319e+01 2.00011e-04 DD step 22041499 load imb.: force 19.2% Step Time Lambda 22041500 440830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11904e+03 1.23608e+04 1.78964e+01 5.12825e+01 -9.11220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50263e+04 -1.52529e+04 -1.25852e+05 3.15549e+04 -9.42972e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 1.16775e+02 2.00749e-04 DD step 22041999 load imb.: force 23.0% Step Time Lambda 22042000 440840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10914e+03 1.22202e+04 3.43424e+01 5.97976e+01 -9.09183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50921e+04 -1.52565e+04 -1.25843e+05 3.17579e+04 -9.40854e+04 Temperature Pressure (bar) Constr. rmsd 3.03780e+02 2.04144e+01 1.96373e-04 DD step 22042499 load imb.: force 21.6% Step Time Lambda 22042500 440850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23299e+03 1.23024e+04 3.34262e+01 5.66286e+01 -9.08399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45186e+04 -1.52832e+04 -1.25016e+05 3.17239e+04 -9.32924e+04 Temperature Pressure (bar) Constr. rmsd 3.03455e+02 -8.20115e+01 2.06502e-04 DD step 22042999 load imb.: force 18.3% Step Time Lambda 22043000 440860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05268e+03 1.23080e+04 3.42237e+01 5.49470e+01 -9.08279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49933e+04 -1.52966e+04 -1.25668e+05 3.10463e+04 -9.46217e+04 Temperature Pressure (bar) Constr. rmsd 2.96973e+02 -3.92820e+01 2.01207e-04 DD step 22043499 load imb.: force 21.1% Step Time Lambda 22043500 440870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23978e+03 1.20453e+04 4.80847e+01 7.64501e+01 -9.10016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45118e+04 -1.52706e+04 -1.25374e+05 3.18178e+04 -9.35565e+04 Temperature Pressure (bar) Constr. rmsd 3.04353e+02 -4.48242e+01 2.03838e-04 DD step 22043999 load imb.: force 21.2% Step Time Lambda 22044000 440880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01336e+03 1.23279e+04 4.80497e+01 4.36883e+01 -9.10852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49029e+04 -1.52346e+04 -1.25790e+05 3.10372e+04 -9.47524e+04 Temperature Pressure (bar) Constr. rmsd 2.96886e+02 -4.10884e+01 1.94517e-04 DD step 22044499 load imb.: force 18.0% Step Time Lambda 22044500 440890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87409e+03 1.22058e+04 2.07996e+01 6.61545e+01 -9.11326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46768e+04 -1.52305e+04 -1.25873e+05 3.14740e+04 -9.43990e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 -6.25528e+01 1.93741e-04 DD step 22044999 load imb.: force 19.0% Step Time Lambda 22045000 440900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02022e+03 1.23322e+04 3.63222e+01 6.16746e+01 -9.10637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48365e+04 -1.52186e+04 -1.25668e+05 3.11502e+04 -9.45181e+04 Temperature Pressure (bar) Constr. rmsd 2.97967e+02 -1.01063e+00 2.04226e-04 DD step 22045499 load imb.: force 19.9% Step Time Lambda 22045500 440910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05077e+03 1.24060e+04 2.69562e+01 5.05517e+01 -9.05005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50408e+04 -1.54727e+04 -1.25480e+05 3.18156e+04 -9.36641e+04 Temperature Pressure (bar) Constr. rmsd 3.04332e+02 1.97130e+01 2.10769e-04 DD step 22045999 load imb.: force 20.1% Step Time Lambda 22046000 440920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90063e+03 1.23278e+04 1.76759e+01 4.97145e+01 -9.13507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49571e+04 -1.52138e+04 -1.26226e+05 3.14535e+04 -9.47722e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 -1.09878e+01 1.95341e-04 DD step 22046499 load imb.: force 22.3% Step Time Lambda 22046500 440930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16611e+03 1.25253e+04 3.05263e+01 6.59201e+01 -9.07677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54743e+04 -1.54743e+04 -1.25929e+05 3.11701e+04 -9.47584e+04 Temperature Pressure (bar) Constr. rmsd 2.98158e+02 2.14782e+01 2.03123e-04 DD step 22046999 load imb.: force 19.5% Step Time Lambda 22047000 440940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12627e+03 1.23631e+04 1.62504e+01 8.03807e+01 -9.11086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52203e+04 -1.52754e+04 -1.26018e+05 3.12584e+04 -9.47599e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 2.89316e+01 1.96489e-04 DD step 22047499 load imb.: force 21.9% Step Time Lambda 22047500 440950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14581e+03 1.23830e+04 3.40553e+01 7.21127e+01 -9.11434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51520e+04 -1.54744e+04 -1.26135e+05 3.14817e+04 -9.46533e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 -5.16183e+01 2.00074e-04 DD step 22047999 load imb.: force 21.2% Step Time Lambda 22048000 440960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99570e+03 1.24330e+04 5.47634e+01 8.16630e+01 -9.11219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51511e+04 -1.53983e+04 -1.26106e+05 3.16729e+04 -9.44333e+04 Temperature Pressure (bar) Constr. rmsd 3.02967e+02 3.31877e+01 1.92879e-04 DD step 22048499 load imb.: force 18.8% Step Time Lambda 22048500 440970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10804e+03 1.21042e+04 3.19140e+01 6.73787e+01 -9.15922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45053e+04 -1.51817e+04 -1.25968e+05 3.13916e+04 -9.45761e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 2.92201e+01 1.83186e-04 DD step 22048999 load imb.: force 22.5% Step Time Lambda 22049000 440980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21749e+03 1.21884e+04 2.41941e+01 7.07170e+01 -9.09379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52356e+04 -1.53019e+04 -1.25974e+05 3.12761e+04 -9.46984e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 6.22132e+01 2.02976e-04 DD step 22049499 load imb.: force 18.6% Step Time Lambda 22049500 440990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10381e+03 1.19756e+04 3.49472e+01 5.43566e+01 -9.07154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43984e+04 -1.50727e+04 -1.25018e+05 3.14039e+04 -9.36138e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 -4.83944e+01 1.91385e-04 DD step 22049999 load imb.: force 16.7% Step Time Lambda 22050000 441000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92986e+03 1.24877e+04 3.28993e+01 6.21918e+01 -9.13295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48577e+04 -1.53544e+04 -1.26029e+05 3.17262e+04 -9.43026e+04 Temperature Pressure (bar) Constr. rmsd 3.03477e+02 3.68166e+01 1.92735e-04 DD step 22050499 load imb.: force 19.9% Step Time Lambda 22050500 441010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11250e+03 1.23094e+04 3.62246e+01 5.42278e+01 -9.08038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49136e+04 -1.53255e+04 -1.25531e+05 3.18906e+04 -9.36399e+04 Temperature Pressure (bar) Constr. rmsd 3.05049e+02 -4.58520e+01 2.06543e-04 DD step 22050999 load imb.: force 23.1% Step Time Lambda 22051000 441020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14393e+03 1.20772e+04 3.81661e+01 4.79863e+01 -9.07132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49848e+04 -1.51780e+04 -1.25569e+05 3.11452e+04 -9.44235e+04 Temperature Pressure (bar) Constr. rmsd 2.97919e+02 8.85712e+00 1.92885e-04 DD step 22051499 load imb.: force 19.4% Step Time Lambda 22051500 441030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04731e+03 1.21807e+04 3.36235e+01 5.86352e+01 -9.09071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54133e+04 -1.51116e+04 -1.26112e+05 3.12142e+04 -9.48976e+04 Temperature Pressure (bar) Constr. rmsd 2.98579e+02 9.45130e+00 1.89898e-04 DD step 22051999 load imb.: force 18.5% Step Time Lambda 22052000 441040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03315e+03 1.22257e+04 2.98573e+01 5.46480e+01 -9.08190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44765e+04 -1.51258e+04 -1.25078e+05 3.10964e+04 -9.39815e+04 Temperature Pressure (bar) Constr. rmsd 2.97452e+02 3.80896e+01 1.90398e-04 DD step 22052499 load imb.: force 19.2% Step Time Lambda 22052500 441050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04942e+03 1.23358e+04 4.30813e+01 6.27254e+01 -9.11534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49768e+04 -1.52889e+04 -1.25928e+05 3.09285e+04 -9.49994e+04 Temperature Pressure (bar) Constr. rmsd 2.95846e+02 5.34998e+01 1.98807e-04 DD step 22052999 load imb.: force 20.9% Step Time Lambda 22053000 441060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00386e+03 1.20870e+04 4.94309e+01 5.75651e+01 -9.07656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42790e+04 -1.50920e+04 -1.24939e+05 3.12619e+04 -9.36769e+04 Temperature Pressure (bar) Constr. rmsd 2.99035e+02 -2.51517e+01 2.00318e-04 DD step 22053499 load imb.: force 19.2% Step Time Lambda 22053500 441070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13968e+03 1.20870e+04 3.10125e+01 5.93475e+01 -9.16609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42576e+04 -1.53116e+04 -1.25913e+05 3.11852e+04 -9.47278e+04 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 -5.27376e+01 1.89731e-04 DD step 22053999 load imb.: force 17.8% Step Time Lambda 22054000 441080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00612e+03 1.22817e+04 3.95208e+01 5.36994e+01 -9.10119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49343e+04 -1.54097e+04 -1.25975e+05 3.10479e+04 -9.49269e+04 Temperature Pressure (bar) Constr. rmsd 2.96988e+02 -5.45121e+01 1.95137e-04 DD step 22054499 load imb.: force 19.2% Step Time Lambda 22054500 441090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93676e+03 1.23394e+04 4.47438e+01 6.84637e+01 -9.11965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45724e+04 -1.51743e+04 -1.25554e+05 3.18925e+04 -9.36613e+04 Temperature Pressure (bar) Constr. rmsd 3.05068e+02 1.52830e+01 2.00793e-04 DD step 22054999 load imb.: force 19.8% Step Time Lambda 22055000 441100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87150e+03 1.23038e+04 2.20028e+01 4.52033e+01 -9.07001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52186e+04 -1.52876e+04 -1.25964e+05 3.17137e+04 -9.42501e+04 Temperature Pressure (bar) Constr. rmsd 3.03357e+02 -1.53417e+01 2.02648e-04 DD step 22055499 load imb.: force 24.5% Step Time Lambda 22055500 441110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11356e+03 1.22613e+04 3.44499e+01 7.43804e+01 -9.10088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50670e+04 -1.52801e+04 -1.25872e+05 3.11939e+04 -9.46782e+04 Temperature Pressure (bar) Constr. rmsd 2.98385e+02 2.20527e+01 2.02937e-04 DD step 22055999 load imb.: force 23.3% Step Time Lambda 22056000 441120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14845e+03 1.22248e+04 3.12358e+01 5.76999e+01 -9.09941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47963e+04 -1.52913e+04 -1.25619e+05 3.13869e+04 -9.42325e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 -9.63197e+01 1.92366e-04 DD step 22056499 load imb.: force 18.8% Step Time Lambda 22056500 441130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09690e+03 1.21698e+04 2.98000e+01 6.45606e+01 -9.11405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48363e+04 -1.53366e+04 -1.25952e+05 3.14161e+04 -9.45362e+04 Temperature Pressure (bar) Constr. rmsd 3.00511e+02 2.31815e+01 2.04340e-04 DD step 22056999 load imb.: force 22.7% Step Time Lambda 22057000 441140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11978e+03 1.22859e+04 2.40462e+01 8.55427e+01 -9.11601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52496e+04 -1.54611e+04 -1.26356e+05 3.16343e+04 -9.47212e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 -3.85364e+01 2.00527e-04 DD step 22057499 load imb.: force 20.2% Step Time Lambda 22057500 441150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01620e+03 1.24331e+04 4.96130e+01 6.70829e+01 -9.10960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49210e+04 -1.52946e+04 -1.25746e+05 3.16259e+04 -9.41197e+04 Temperature Pressure (bar) Constr. rmsd 3.02517e+02 5.06103e+01 2.06238e-04 DD step 22057999 load imb.: force 19.5% Step Time Lambda 22058000 441160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00365e+03 1.21394e+04 3.60606e+01 7.46122e+01 -9.12606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47356e+04 -1.53171e+04 -1.26060e+05 3.12904e+04 -9.47692e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 -4.73832e+01 1.95688e-04 DD step 22058499 load imb.: force 22.5% Step Time Lambda 22058500 441170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21343e+03 1.21305e+04 2.51456e+01 7.19488e+01 -9.16542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43518e+04 -1.53742e+04 -1.25939e+05 3.13486e+04 -9.45906e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 -6.20551e+01 1.95710e-04 DD step 22058999 load imb.: force 18.7% Step Time Lambda 22059000 441180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11628e+03 1.22295e+04 3.33453e+01 7.09079e+01 -9.14861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46908e+04 -1.52916e+04 -1.26018e+05 3.11287e+04 -9.48898e+04 Temperature Pressure (bar) Constr. rmsd 2.97761e+02 -2.14999e+00 1.91630e-04 DD step 22059499 load imb.: force 19.9% Step Time Lambda 22059500 441190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93967e+03 1.21645e+04 3.68333e+01 6.05541e+01 -9.08799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47427e+04 -1.50821e+04 -1.25503e+05 3.15857e+04 -9.39173e+04 Temperature Pressure (bar) Constr. rmsd 3.02132e+02 -8.72982e+01 1.91329e-04 DD step 22059999 load imb.: force 18.7% Step Time Lambda 22060000 441200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93487e+03 1.22283e+04 2.81582e+01 6.10590e+01 -9.08949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47771e+04 -1.52919e+04 -1.25711e+05 3.12042e+04 -9.45073e+04 Temperature Pressure (bar) Constr. rmsd 2.98483e+02 -3.71245e+01 2.06201e-04 DD step 22060499 load imb.: force 19.6% Step Time Lambda 22060500 441210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19986e+03 1.23854e+04 3.21400e+01 5.97715e+01 -9.09359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52627e+04 -1.54399e+04 -1.25961e+05 3.13481e+04 -9.46132e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 -3.80851e+01 2.03019e-04 DD step 22060999 load imb.: force 20.8% Step Time Lambda 22061000 441220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10497e+03 1.23529e+04 3.04737e+01 5.91517e+01 -9.07282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52549e+04 -1.54063e+04 -1.25842e+05 3.14046e+04 -9.44374e+04 Temperature Pressure (bar) Constr. rmsd 3.00400e+02 -1.22866e+02 2.00879e-04 DD step 22061499 load imb.: force 19.0% Step Time Lambda 22061500 441230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92340e+03 1.22479e+04 3.24653e+01 5.30073e+01 -9.08107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50976e+04 -1.52400e+04 -1.25892e+05 3.12118e+04 -9.46797e+04 Temperature Pressure (bar) Constr. rmsd 2.98557e+02 -2.91209e+01 1.92004e-04 DD step 22061999 load imb.: force 21.8% Step Time Lambda 22062000 441240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08715e+03 1.21951e+04 5.16831e+01 5.42865e+01 -9.07279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46709e+04 -1.51729e+04 -1.25183e+05 3.18080e+04 -9.33755e+04 Temperature Pressure (bar) Constr. rmsd 3.04259e+02 9.48415e+01 1.96135e-04 DD step 22062499 load imb.: force 20.0% Step Time Lambda 22062500 441250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22820e+03 1.20805e+04 3.47664e+01 6.81899e+01 -9.10727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46605e+04 -1.51551e+04 -1.25477e+05 3.10517e+04 -9.44249e+04 Temperature Pressure (bar) Constr. rmsd 2.97025e+02 7.01574e+01 1.92598e-04 DD step 22062999 load imb.: force 19.8% Step Time Lambda 22063000 441260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01373e+03 1.23967e+04 2.82886e+01 5.86077e+01 -9.14924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45854e+04 -1.52647e+04 -1.25845e+05 3.13155e+04 -9.45297e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 -3.71155e+01 2.01587e-04 DD step 22063499 load imb.: force 20.0% Step Time Lambda 22063500 441270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10523e+03 1.24744e+04 3.71272e+01 4.90846e+01 -9.12213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45541e+04 -1.52771e+04 -1.25387e+05 3.13252e+04 -9.40614e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 -4.86413e+01 2.09309e-04 DD step 22063999 load imb.: force 19.5% Step Time Lambda 22064000 441280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91965e+03 1.24051e+04 2.70331e+01 4.23344e+01 -9.03632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49945e+04 -1.52496e+04 -1.25213e+05 3.12135e+04 -9.39998e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 6.14428e+01 2.00093e-04 DD step 22064499 load imb.: force 18.5% Step Time Lambda 22064500 441290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04834e+03 1.22767e+04 5.07871e+01 5.36321e+01 -9.04386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50762e+04 -1.52288e+04 -1.25314e+05 3.20266e+04 -9.32877e+04 Temperature Pressure (bar) Constr. rmsd 3.06350e+02 -1.80859e+01 1.98756e-04 DD step 22064999 load imb.: force 20.8% Step Time Lambda 22065000 441300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04039e+03 1.23854e+04 6.28064e+01 3.48619e+01 -9.12917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52238e+04 -1.53043e+04 -1.26296e+05 3.08565e+04 -9.54399e+04 Temperature Pressure (bar) Constr. rmsd 2.95157e+02 1.62232e+01 1.92685e-04 DD step 22065499 load imb.: force 18.1% Step Time Lambda 22065500 441310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89555e+03 1.24122e+04 2.75999e+01 5.19237e+01 -9.14173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47015e+04 -1.52036e+04 -1.25935e+05 3.15425e+04 -9.43926e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 4.14669e+01 1.90156e-04 DD step 22065999 load imb.: force 20.8% Step Time Lambda 22066000 441320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10441e+03 1.21852e+04 4.03108e+01 5.97726e+01 -9.07923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48634e+04 -1.53080e+04 -1.25574e+05 3.18279e+04 -9.37461e+04 Temperature Pressure (bar) Constr. rmsd 3.04449e+02 5.95837e+01 2.05026e-04 DD step 22066499 load imb.: force 16.7% Step Time Lambda 22066500 441330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04929e+03 1.22638e+04 2.95696e+01 6.23663e+01 -9.11983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46261e+04 -1.52945e+04 -1.25714e+05 3.15372e+04 -9.41766e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 -7.57856e+01 1.86515e-04 DD step 22066999 load imb.: force 20.4% Step Time Lambda 22067000 441340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11774e+03 1.24080e+04 3.96664e+01 5.85316e+01 -9.13227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45218e+04 -1.53940e+04 -1.25615e+05 3.10859e+04 -9.45287e+04 Temperature Pressure (bar) Constr. rmsd 2.97352e+02 7.08202e+01 2.02250e-04 DD step 22067499 load imb.: force 18.6% Step Time Lambda 22067500 441350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15711e+03 1.21166e+04 4.55439e+01 7.18398e+01 -9.06977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44042e+04 -1.53046e+04 -1.25015e+05 3.09810e+04 -9.40345e+04 Temperature Pressure (bar) Constr. rmsd 2.96348e+02 8.08148e+00 1.99992e-04 DD step 22067999 load imb.: force 18.3% Step Time Lambda 22068000 441360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05665e+03 1.22622e+04 2.36979e+01 7.17844e+01 -9.08112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49302e+04 -1.53348e+04 -1.25662e+05 3.12845e+04 -9.43774e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 3.68245e+01 1.98156e-04 DD step 22068499 load imb.: force 21.1% Step Time Lambda 22068500 441370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98962e+03 1.22921e+04 3.57028e+01 6.19094e+01 -9.07948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47273e+04 -1.52283e+04 -1.25371e+05 3.15535e+04 -9.38176e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 5.70135e+01 1.96977e-04 DD step 22068999 load imb.: force 20.5% Step Time Lambda 22069000 441380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22440e+03 1.26710e+04 3.13137e+01 5.80513e+01 -9.07936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56147e+04 -1.56117e+04 -1.26035e+05 3.10762e+04 -9.49589e+04 Temperature Pressure (bar) Constr. rmsd 2.97259e+02 1.21959e+02 1.93389e-04 DD step 22069499 load imb.: force 17.7% Step Time Lambda 22069500 441390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08993e+03 1.20565e+04 3.00983e+01 8.01501e+01 -9.07441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45730e+04 -1.52641e+04 -1.25324e+05 3.11343e+04 -9.41902e+04 Temperature Pressure (bar) Constr. rmsd 2.97815e+02 -4.53071e+01 1.84751e-04 DD step 22069999 load imb.: force 20.8% Step Time Lambda 22070000 441400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09822e+03 1.20664e+04 2.80100e+01 5.27033e+01 -9.10273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45766e+04 -1.52719e+04 -1.25630e+05 3.19592e+04 -9.36712e+04 Temperature Pressure (bar) Constr. rmsd 3.05705e+02 2.69680e+01 2.00992e-04 DD step 22070499 load imb.: force 22.1% Step Time Lambda 22070500 441410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28456e+03 1.24657e+04 2.94298e+01 6.23201e+01 -9.14577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49780e+04 -1.54302e+04 -1.26024e+05 3.12846e+04 -9.47394e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 1.98302e+01 1.96707e-04 DD step 22070999 load imb.: force 21.0% Step Time Lambda 22071000 441420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16860e+03 1.22190e+04 3.75398e+01 6.25285e+01 -9.07059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49608e+04 -1.53185e+04 -1.25498e+05 3.13293e+04 -9.41682e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 1.37434e+00 1.93221e-04 DD step 22071499 load imb.: force 20.6% Step Time Lambda 22071500 441430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32480e+03 1.20736e+04 4.33611e+01 7.37186e+01 -9.08100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48367e+04 -1.52589e+04 -1.25390e+05 3.12842e+04 -9.41059e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 5.28200e+01 1.88451e-04 DD step 22071999 load imb.: force 20.4% Step Time Lambda 22072000 441440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97645e+03 1.25059e+04 6.25045e+01 7.64750e+01 -9.10404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51653e+04 -1.53942e+04 -1.25978e+05 3.10710e+04 -9.49075e+04 Temperature Pressure (bar) Constr. rmsd 2.97209e+02 -1.89205e+01 1.99900e-04 DD step 22072499 load imb.: force 20.7% Step Time Lambda 22072500 441450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96599e+03 1.21895e+04 4.57706e+01 4.56195e+01 -9.11445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49592e+04 -1.52678e+04 -1.26125e+05 3.19027e+04 -9.42220e+04 Temperature Pressure (bar) Constr. rmsd 3.05165e+02 8.64107e+00 1.90517e-04 DD step 22072999 load imb.: force 19.0% Step Time Lambda 22073000 441460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98780e+03 1.22252e+04 4.53222e+01 5.70108e+01 -9.13782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48251e+04 -1.53349e+04 -1.26223e+05 3.20896e+04 -9.41333e+04 Temperature Pressure (bar) Constr. rmsd 3.06953e+02 -5.70431e+01 2.12598e-04 DD step 22073499 load imb.: force 18.8% Step Time Lambda 22073500 441470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21103e+03 1.24601e+04 3.39391e+01 4.41628e+01 -9.17036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47521e+04 -1.54198e+04 -1.26126e+05 3.17239e+04 -9.44024e+04 Temperature Pressure (bar) Constr. rmsd 3.03454e+02 -6.03970e+01 2.08896e-04 DD step 22073999 load imb.: force 20.8% Step Time Lambda 22074000 441480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05857e+03 1.21788e+04 4.40416e+01 4.78763e+01 -9.11665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48331e+04 -1.52119e+04 -1.25882e+05 3.12015e+04 -9.46807e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 2.28775e+01 1.93393e-04 DD step 22074499 load imb.: force 19.4% Step Time Lambda 22074500 441490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04456e+03 1.21927e+04 2.74482e+01 4.17674e+01 -9.08688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49394e+04 -1.53171e+04 -1.25819e+05 3.09257e+04 -9.48931e+04 Temperature Pressure (bar) Constr. rmsd 2.95819e+02 -1.37787e+02 1.94532e-04 DD step 22074999 load imb.: force 20.9% Step Time Lambda 22075000 441500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87879e+03 1.23146e+04 3.01004e+01 6.86963e+01 -9.06478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49724e+04 -1.51510e+04 -1.25479e+05 3.16289e+04 -9.38502e+04 Temperature Pressure (bar) Constr. rmsd 3.02546e+02 6.26219e+01 1.93510e-04 DD step 22075499 load imb.: force 19.0% Step Time Lambda 22075500 441510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14179e+03 1.23084e+04 4.24758e+01 6.47796e+01 -9.09158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45495e+04 -1.53184e+04 -1.25226e+05 3.14733e+04 -9.37530e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 3.51949e+01 1.95428e-04 DD step 22075999 load imb.: force 23.9% Step Time Lambda 22076000 441520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91861e+03 1.22775e+04 3.08021e+01 5.43954e+01 -9.08652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49629e+04 -1.51510e+04 -1.25698e+05 3.13856e+04 -9.43122e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 5.53341e+01 1.99143e-04 DD step 22076499 load imb.: force 19.7% Step Time Lambda 22076500 441530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11606e+03 1.22483e+04 3.89867e+01 5.85085e+01 -9.10832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52336e+04 -1.51463e+04 -1.26001e+05 3.11316e+04 -9.48697e+04 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 -3.95752e+01 1.90043e-04 DD step 22076999 load imb.: force 17.1% Step Time Lambda 22077000 441540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95412e+03 1.20995e+04 2.32455e+01 5.96904e+01 -9.06584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49936e+04 -1.52025e+04 -1.25718e+05 3.17529e+04 -9.39651e+04 Temperature Pressure (bar) Constr. rmsd 3.03732e+02 4.62955e+01 2.02286e-04 DD step 22077499 load imb.: force 18.5% Step Time Lambda 22077500 441550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09111e+03 1.24854e+04 3.58910e+01 5.94454e+01 -9.14226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51726e+04 -1.53969e+04 -1.26320e+05 3.20893e+04 -9.42309e+04 Temperature Pressure (bar) Constr. rmsd 3.06950e+02 -5.83185e+01 1.97950e-04 DD step 22077999 load imb.: force 18.0% Step Time Lambda 22078000 441560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10073e+03 1.23652e+04 3.13780e+01 4.76873e+01 -9.12353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44229e+04 -1.53442e+04 -1.25457e+05 3.13681e+04 -9.40893e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 -1.42946e+01 1.85836e-04 DD step 22078499 load imb.: force 18.7% Step Time Lambda 22078500 441570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04522e+03 1.21996e+04 5.50320e+01 8.19289e+01 -9.11847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47809e+04 -1.53354e+04 -1.25919e+05 3.09037e+04 -9.50155e+04 Temperature Pressure (bar) Constr. rmsd 2.95609e+02 -8.61417e+01 1.95909e-04 DD step 22078999 load imb.: force 19.4% Step Time Lambda 22079000 441580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05518e+03 1.24310e+04 3.40377e+01 5.51256e+01 -9.08370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49293e+04 -1.52625e+04 -1.25453e+05 3.14557e+04 -9.39977e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 -1.95641e+01 1.99505e-04 DD step 22079499 load imb.: force 17.0% Step Time Lambda 22079500 441590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12558e+03 1.21638e+04 3.87281e+01 4.68825e+01 -9.09903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45281e+04 -1.52329e+04 -1.25376e+05 3.12453e+04 -9.41310e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 -6.36689e+01 1.89862e-04 DD step 22079999 load imb.: force 21.1% Step Time Lambda 22080000 441600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96741e+03 1.23461e+04 4.00380e+01 5.48071e+01 -9.07282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50638e+04 -1.52421e+04 -1.25626e+05 3.16880e+04 -9.39378e+04 Temperature Pressure (bar) Constr. rmsd 3.03111e+02 3.76697e+01 1.98403e-04 DD step 22080499 load imb.: force 21.0% Step Time Lambda 22080500 441610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03974e+03 1.23118e+04 3.69442e+01 5.21963e+01 -9.11219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.52874e+04 -1.25748e+05 3.14581e+04 -9.42900e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 -9.15179e+01 1.96977e-04 DD step 22080999 load imb.: force 19.1% Step Time Lambda 22081000 441620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15689e+03 1.23738e+04 3.57549e+01 3.88045e+01 -9.11790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49642e+04 -1.53154e+04 -1.25853e+05 3.09957e+04 -9.48577e+04 Temperature Pressure (bar) Constr. rmsd 2.96489e+02 -1.09874e+02 1.91386e-04 DD step 22081499 load imb.: force 20.8% Step Time Lambda 22081500 441630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06879e+03 1.22780e+04 3.37074e+01 7.73706e+01 -9.15511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49109e+04 -1.52610e+04 -1.26265e+05 3.11239e+04 -9.51413e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 3.44908e+01 2.02886e-04 DD step 22081999 load imb.: force 17.0% Step Time Lambda 22082000 441640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06647e+03 1.24430e+04 4.37756e+01 6.17710e+01 -9.09992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52475e+04 -1.53751e+04 -1.26007e+05 3.14558e+04 -9.45510e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 -5.68910e+01 1.97761e-04 DD step 22082499 load imb.: force 24.0% Step Time Lambda 22082500 441650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07121e+03 1.23791e+04 3.80008e+01 4.91967e+01 -9.14075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45334e+04 -1.53220e+04 -1.25725e+05 3.11832e+04 -9.45422e+04 Temperature Pressure (bar) Constr. rmsd 2.98282e+02 3.29646e+01 2.00770e-04 DD step 22082999 load imb.: force 17.9% Step Time Lambda 22083000 441660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20758e+03 1.22927e+04 3.33506e+01 6.05094e+01 -9.14704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47267e+04 -1.52514e+04 -1.25854e+05 3.15861e+04 -9.42683e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 -4.60158e+01 2.06509e-04 DD step 22083499 load imb.: force 17.2% Step Time Lambda 22083500 441670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96364e+03 1.22389e+04 3.15345e+01 7.21312e+01 -9.07200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56274e+04 -1.52977e+04 -1.26339e+05 3.17723e+04 -9.45666e+04 Temperature Pressure (bar) Constr. rmsd 3.03918e+02 4.28710e+01 1.91363e-04 DD step 22083999 load imb.: force 19.6% Step Time Lambda 22084000 441680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15485e+03 1.21899e+04 1.59185e+01 8.44925e+01 -9.17550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47688e+04 -1.52568e+04 -1.26335e+05 3.16483e+04 -9.46872e+04 Temperature Pressure (bar) Constr. rmsd 3.02731e+02 -2.20766e+01 1.89333e-04 DD step 22084499 load imb.: force 17.6% Step Time Lambda 22084500 441690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91736e+03 1.24903e+04 2.62882e+01 5.25284e+01 -9.10391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52799e+04 -1.53693e+04 -1.26202e+05 3.12241e+04 -9.49777e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 6.96815e+01 1.97602e-04 DD step 22084999 load imb.: force 19.4% Step Time Lambda 22085000 441700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21448e+03 1.24440e+04 4.03409e+01 6.05393e+01 -9.13079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49738e+04 -1.55493e+04 -1.26072e+05 3.07591e+04 -9.53125e+04 Temperature Pressure (bar) Constr. rmsd 2.94226e+02 -3.37817e+01 2.02963e-04 DD step 22085499 load imb.: force 16.0% Step Time Lambda 22085500 441710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83631e+03 1.23049e+04 3.71325e+01 5.67733e+01 -9.07550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49534e+04 -1.52366e+04 -1.25710e+05 3.10419e+04 -9.46681e+04 Temperature Pressure (bar) Constr. rmsd 2.96930e+02 -1.92860e+01 1.87975e-04 DD step 22085999 load imb.: force 22.3% Step Time Lambda 22086000 441720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15090e+03 1.23878e+04 3.55570e+01 5.67102e+01 -9.13943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48073e+04 -1.53905e+04 -1.25961e+05 3.12837e+04 -9.46775e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 -1.74226e+01 1.91792e-04 DD step 22086499 load imb.: force 20.2% Step Time Lambda 22086500 441730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23227e+03 1.23326e+04 3.33873e+01 6.49361e+01 -9.10968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45706e+04 -1.52888e+04 -1.25293e+05 3.15602e+04 -9.37328e+04 Temperature Pressure (bar) Constr. rmsd 3.01889e+02 -9.67102e+01 2.04430e-04 DD step 22086999 load imb.: force 19.2% Step Time Lambda 22087000 441740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99187e+03 1.21370e+04 2.54689e+01 6.26215e+01 -9.11546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49971e+04 -1.53136e+04 -1.26248e+05 3.14905e+04 -9.47579e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 -5.45872e+01 1.88338e-04 DD step 22087499 load imb.: force 20.0% Step Time Lambda 22087500 441750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92442e+03 1.21844e+04 3.91116e+01 5.03178e+01 -9.11698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48263e+04 -1.51537e+04 -1.25952e+05 3.10730e+04 -9.48786e+04 Temperature Pressure (bar) Constr. rmsd 2.97228e+02 -8.62468e+01 1.99007e-04 DD step 22087999 load imb.: force 21.4% Step Time Lambda 22088000 441760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11510e+03 1.25092e+04 3.47144e+01 8.27323e+01 -9.13946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52258e+04 -1.53825e+04 -1.26261e+05 3.17795e+04 -9.44816e+04 Temperature Pressure (bar) Constr. rmsd 3.03987e+02 -3.86813e+01 2.03423e-04 DD step 22088499 load imb.: force 19.2% Step Time Lambda 22088500 441770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18182e+03 1.23524e+04 3.08137e+01 6.33341e+01 -9.08015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51012e+04 -1.52552e+04 -1.25530e+05 3.14672e+04 -9.40624e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 -6.23534e+01 1.97609e-04 DD step 22088999 load imb.: force 22.9% Step Time Lambda 22089000 441780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00692e+03 1.23034e+04 3.07393e+01 5.54385e+01 -9.10196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48727e+04 -1.51196e+04 -1.25615e+05 3.15393e+04 -9.40761e+04 Temperature Pressure (bar) Constr. rmsd 3.01689e+02 4.05490e+01 1.96718e-04 Writing checkpoint, step 22089295 at Fri Nov 28 03:47:35 2014 DD step 22089499 load imb.: force 19.7% Step Time Lambda 22089500 441790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92916e+03 1.22381e+04 2.72042e+01 5.45818e+01 -9.10561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50075e+04 -1.52416e+04 -1.26056e+05 3.12931e+04 -9.47630e+04 Temperature Pressure (bar) Constr. rmsd 2.99334e+02 -4.15951e+01 1.87565e-04 DD step 22089999 load imb.: force 17.7% Step Time Lambda 22090000 441800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99085e+03 1.22991e+04 2.51418e+01 5.37238e+01 -9.07191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51312e+04 -1.51723e+04 -1.25654e+05 3.11150e+04 -9.45387e+04 Temperature Pressure (bar) Constr. rmsd 2.97630e+02 -2.08531e+01 1.86423e-04 DD step 22090499 load imb.: force 19.9% Step Time Lambda 22090500 441810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00126e+03 1.25551e+04 3.59730e+01 5.79732e+01 -9.16497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51440e+04 -1.53478e+04 -1.26491e+05 3.20390e+04 -9.44522e+04 Temperature Pressure (bar) Constr. rmsd 3.06469e+02 3.08672e+01 1.95870e-04 DD step 22090999 load imb.: force 22.1% Step Time Lambda 22091000 441820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06578e+03 1.24417e+04 4.38959e+01 5.77535e+01 -9.08709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54463e+04 -1.52986e+04 -1.26007e+05 3.15316e+04 -9.44752e+04 Temperature Pressure (bar) Constr. rmsd 3.01615e+02 5.28012e+01 2.09600e-04 DD step 22091499 load imb.: force 19.0% Step Time Lambda 22091500 441830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00078e+03 1.23775e+04 2.83335e+01 5.49223e+01 -9.07707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45762e+04 -1.52726e+04 -1.25158e+05 3.12717e+04 -9.38862e+04 Temperature Pressure (bar) Constr. rmsd 2.99129e+02 -3.25992e+01 1.90613e-04 DD step 22091999 load imb.: force 18.3% Step Time Lambda 22092000 441840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02607e+03 1.23190e+04 3.50319e+01 7.87852e+01 -9.07541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51784e+04 -1.53046e+04 -1.25778e+05 3.16382e+04 -9.41400e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 9.61090e+01 1.89528e-04 DD step 22092499 load imb.: force 17.6% Step Time Lambda 22092500 441850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08313e+03 1.23225e+04 3.16443e+01 4.54371e+01 -9.12316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52583e+04 -1.53571e+04 -1.26364e+05 3.11552e+04 -9.52091e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 -8.09996e+01 1.93867e-04 DD step 22092999 load imb.: force 16.4% Step Time Lambda 22093000 441860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10514e+03 1.21585e+04 3.74387e+01 6.41147e+01 -9.11006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46819e+04 -1.51983e+04 -1.25616e+05 3.13812e+04 -9.42345e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 2.94033e+01 1.91478e-04 DD step 22093499 load imb.: force 25.2% Step Time Lambda 22093500 441870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92775e+03 1.21104e+04 4.18897e+01 7.95414e+01 -9.09496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44861e+04 -1.51154e+04 -1.25392e+05 3.15477e+04 -9.38438e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 -3.36356e+01 1.92541e-04 DD step 22093999 load imb.: force 21.0% Step Time Lambda 22094000 441880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97633e+03 1.22427e+04 4.89808e+01 5.48110e+01 -9.15663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47053e+04 -1.51268e+04 -1.26076e+05 3.13472e+04 -9.47283e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 -9.22286e+01 2.03551e-04 DD step 22094499 load imb.: force 20.3% Step Time Lambda 22094500 441890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13535e+03 1.21850e+04 5.75935e+01 8.04162e+01 -9.08948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46608e+04 -1.51706e+04 -1.25268e+05 3.15990e+04 -9.36688e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 -7.62041e+01 1.89645e-04 DD step 22094999 load imb.: force 20.3% Step Time Lambda 22095000 441900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03526e+03 1.21157e+04 4.12085e+01 6.16130e+01 -9.10280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43543e+04 -1.52178e+04 -1.25346e+05 3.15417e+04 -9.38046e+04 Temperature Pressure (bar) Constr. rmsd 3.01712e+02 4.60339e+01 1.98350e-04 DD step 22095499 load imb.: force 19.6% Step Time Lambda 22095500 441910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19552e+03 1.20884e+04 4.14783e+01 5.83740e+01 -9.18651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41983e+04 -1.52477e+04 -1.25927e+05 3.11738e+04 -9.47536e+04 Temperature Pressure (bar) Constr. rmsd 2.98192e+02 -7.19691e+01 1.95947e-04 DD step 22095999 load imb.: force 17.0% Step Time Lambda 22096000 441920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05180e+03 1.22590e+04 5.31463e+01 5.31144e+01 -9.07246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52412e+04 -1.52434e+04 -1.25792e+05 3.18556e+04 -9.39366e+04 Temperature Pressure (bar) Constr. rmsd 3.04714e+02 3.42212e+01 1.98448e-04 DD step 22096499 load imb.: force 20.2% Step Time Lambda 22096500 441930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78167e+03 1.21635e+04 1.80440e+01 6.22057e+01 -9.12207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45622e+04 -1.50541e+04 -1.25812e+05 3.14921e+04 -9.43194e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 -5.33542e+01 1.99035e-04 DD step 22096999 load imb.: force 20.5% Step Time Lambda 22097000 441940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93651e+03 1.24121e+04 2.97326e+01 4.31057e+01 -9.08261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44272e+04 -1.52350e+04 -1.25067e+05 3.15724e+04 -9.34944e+04 Temperature Pressure (bar) Constr. rmsd 3.02006e+02 -6.03737e+01 1.93458e-04 DD step 22097499 load imb.: force 21.3% Step Time Lambda 22097500 441950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98101e+03 1.21162e+04 6.27726e+01 4.97653e+01 -9.07460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49680e+04 -1.52433e+04 -1.25748e+05 3.16328e+04 -9.41148e+04 Temperature Pressure (bar) Constr. rmsd 3.02583e+02 5.14694e+01 1.92742e-04 DD step 22097999 load imb.: force 24.4% Step Time Lambda 22098000 441960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82738e+03 1.23397e+04 4.40253e+01 6.88444e+01 -9.04482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49200e+04 -1.52152e+04 -1.25303e+05 3.10572e+04 -9.42462e+04 Temperature Pressure (bar) Constr. rmsd 2.97078e+02 -5.27571e+00 1.95999e-04 DD step 22098499 load imb.: force 16.1% Step Time Lambda 22098500 441970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08802e+03 1.22697e+04 4.52812e+01 6.74446e+01 -9.11898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49920e+04 -1.52229e+04 -1.25934e+05 3.11323e+04 -9.48020e+04 Temperature Pressure (bar) Constr. rmsd 2.97796e+02 6.70169e+01 1.94613e-04 DD step 22098999 load imb.: force 16.2% Step Time Lambda 22099000 441980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02403e+03 1.21191e+04 4.57296e+01 5.80482e+01 -9.04915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44573e+04 -1.52241e+04 -1.24926e+05 3.11541e+04 -9.37718e+04 Temperature Pressure (bar) Constr. rmsd 2.98004e+02 7.09390e+01 2.03217e-04 DD step 22099499 load imb.: force 18.9% Step Time Lambda 22099500 441990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95178e+03 1.23435e+04 4.68728e+01 7.71119e+01 -9.10885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45798e+04 -1.52022e+04 -1.25451e+05 3.16367e+04 -9.38146e+04 Temperature Pressure (bar) Constr. rmsd 3.02621e+02 -8.90855e+00 1.92250e-04 DD step 22099999 load imb.: force 17.6% Step Time Lambda 22100000 442000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06591e+03 1.20509e+04 3.67765e+01 5.03302e+01 -9.11949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44255e+04 -1.51163e+04 -1.25533e+05 3.12297e+04 -9.43032e+04 Temperature Pressure (bar) Constr. rmsd 2.98727e+02 6.78847e+01 2.07625e-04 DD step 22100499 load imb.: force 17.0% Step Time Lambda 22100500 442010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94025e+03 1.24455e+04 4.35380e+01 6.05031e+01 -9.09647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53563e+04 -1.53666e+04 -1.26198e+05 3.13868e+04 -9.48112e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 -2.62234e+01 1.88643e-04 DD step 22100999 load imb.: force 18.6% Step Time Lambda 22101000 442020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15039e+03 1.23545e+04 3.61881e+01 5.30753e+01 -9.14127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54318e+04 -1.51840e+04 -1.26434e+05 3.11654e+04 -9.52690e+04 Temperature Pressure (bar) Constr. rmsd 2.98112e+02 2.47874e+01 2.01545e-04 DD step 22101499 load imb.: force 20.6% Step Time Lambda 22101500 442030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01031e+03 1.24423e+04 4.99882e+01 6.27044e+01 -9.18191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55928e+04 -1.52236e+04 -1.27070e+05 3.08739e+04 -9.61963e+04 Temperature Pressure (bar) Constr. rmsd 2.95324e+02 -4.33118e+01 1.76567e-04 DD step 22101999 load imb.: force 18.9% Step Time Lambda 22102000 442040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08570e+03 1.23180e+04 4.90263e+01 5.30259e+01 -9.14102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42662e+04 -1.52109e+04 -1.25382e+05 3.12905e+04 -9.40911e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 -6.97729e+01 1.91448e-04 DD step 22102499 load imb.: force 18.9% Step Time Lambda 22102500 442050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96616e+03 1.23454e+04 3.10737e+01 5.64208e+01 -9.10839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50604e+04 -1.52718e+04 -1.26017e+05 3.10525e+04 -9.49645e+04 Temperature Pressure (bar) Constr. rmsd 2.97032e+02 4.86880e+01 1.83315e-04 DD step 22102999 load imb.: force 18.3% Step Time Lambda 22103000 442060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14211e+03 1.22929e+04 3.68391e+01 7.71777e+01 -9.11810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52693e+04 -1.53463e+04 -1.26248e+05 3.17117e+04 -9.45359e+04 Temperature Pressure (bar) Constr. rmsd 3.03337e+02 8.08087e+01 1.94550e-04 DD step 22103499 load imb.: force 21.4% Step Time Lambda 22103500 442070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22720e+03 1.20024e+04 3.46535e+01 4.72188e+01 -9.17365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46286e+04 -1.51864e+04 -1.26240e+05 3.14921e+04 -9.47479e+04 Temperature Pressure (bar) Constr. rmsd 3.01237e+02 2.36149e+01 1.90719e-04 DD step 22103999 load imb.: force 22.5% Step Time Lambda 22104000 442080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97968e+03 1.22314e+04 4.46132e+01 6.21426e+01 -9.10884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45815e+04 -1.51869e+04 -1.25539e+05 3.15098e+04 -9.40292e+04 Temperature Pressure (bar) Constr. rmsd 3.01406e+02 8.18800e+00 1.98762e-04 DD step 22104499 load imb.: force 17.9% Step Time Lambda 22104500 442090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00176e+03 1.23065e+04 3.02871e+01 5.13341e+01 -9.14747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46581e+04 -1.51111e+04 -1.25854e+05 3.09038e+04 -9.49500e+04 Temperature Pressure (bar) Constr. rmsd 2.95610e+02 -9.07398e+01 1.89444e-04 DD step 22104999 load imb.: force 21.3% Step Time Lambda 22105000 442100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94781e+03 1.19956e+04 3.41892e+01 5.47336e+01 -9.11426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45254e+04 -1.51123e+04 -1.25748e+05 3.13237e+04 -9.44242e+04 Temperature Pressure (bar) Constr. rmsd 2.99626e+02 3.98018e+00 1.88718e-04 DD step 22105499 load imb.: force 18.9% Step Time Lambda 22105500 442110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89844e+03 1.20664e+04 2.02989e+01 6.61572e+01 -9.07992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47042e+04 -1.51857e+04 -1.25638e+05 3.15187e+04 -9.41191e+04 Temperature Pressure (bar) Constr. rmsd 3.01492e+02 6.12688e+01 1.99051e-04 DD step 22105999 load imb.: force 18.9% Step Time Lambda 22106000 442120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91029e+03 1.21682e+04 3.62682e+01 6.90978e+01 -9.06418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45308e+04 -1.52952e+04 -1.25284e+05 3.10363e+04 -9.42476e+04 Temperature Pressure (bar) Constr. rmsd 2.96877e+02 1.72514e+01 1.98142e-04 DD step 22106499 load imb.: force 21.3% Step Time Lambda 22106500 442130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07999e+03 1.23522e+04 3.28340e+01 5.38759e+01 -9.11567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45280e+04 -1.53777e+04 -1.25544e+05 3.13076e+04 -9.42359e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 -5.47650e+01 1.97347e-04 DD step 22106999 load imb.: force 19.4% Step Time Lambda 22107000 442140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97793e+03 1.21725e+04 4.84963e+01 5.78433e+01 -9.07287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45958e+04 -1.51433e+04 -1.25211e+05 3.13460e+04 -9.38649e+04 Temperature Pressure (bar) Constr. rmsd 2.99840e+02 1.55255e+01 2.02334e-04 DD step 22107499 load imb.: force 24.9% Step Time Lambda 22107500 442150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97060e+03 1.22060e+04 3.46675e+01 6.14345e+01 -9.11384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43998e+04 -1.52326e+04 -1.25498e+05 3.16197e+04 -9.38784e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 -3.24172e+01 1.92255e-04 DD step 22107999 load imb.: force 17.8% Step Time Lambda 22108000 442160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95776e+03 1.20750e+04 3.42303e+01 3.98687e+01 -9.14393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43507e+04 -1.50633e+04 -1.25746e+05 3.14351e+04 -9.43112e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 2.23389e-02 1.99378e-04 DD step 22108499 load imb.: force 17.2% Step Time Lambda 22108500 442170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03077e+03 1.20837e+04 2.54746e+01 5.48205e+01 -9.12773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42236e+04 -1.51332e+04 -1.25439e+05 3.10658e+04 -9.43734e+04 Temperature Pressure (bar) Constr. rmsd 2.97159e+02 8.00914e+00 2.00545e-04 DD step 22108999 load imb.: force 19.6% Step Time Lambda 22109000 442180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18454e+03 1.22387e+04 2.94846e+01 5.07795e+01 -9.15252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51514e+04 -1.52921e+04 -1.26465e+05 3.10331e+04 -9.54321e+04 Temperature Pressure (bar) Constr. rmsd 2.96847e+02 5.61029e+01 1.96314e-04 DD step 22109499 load imb.: force 22.0% Step Time Lambda 22109500 442190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21069e+03 1.19899e+04 2.75181e+01 6.37009e+01 -9.12502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44754e+04 -1.51777e+04 -1.25612e+05 3.10304e+04 -9.45812e+04 Temperature Pressure (bar) Constr. rmsd 2.96821e+02 8.58636e+01 2.00101e-04 DD step 22109999 load imb.: force 21.1% Step Time Lambda 22110000 442200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07909e+03 1.22941e+04 6.49354e+01 5.34612e+01 -9.09374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46754e+04 -1.53325e+04 -1.25454e+05 3.10633e+04 -9.43905e+04 Temperature Pressure (bar) Constr. rmsd 2.97135e+02 -2.60768e+01 1.95786e-04 DD step 22110499 load imb.: force 20.9% Step Time Lambda 22110500 442210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07123e+03 1.23142e+04 4.22692e+01 7.44402e+01 -9.07581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52948e+04 -1.53386e+04 -1.25889e+05 3.15181e+04 -9.43713e+04 Temperature Pressure (bar) Constr. rmsd 3.01486e+02 1.59256e+01 1.91781e-04 DD step 22110999 load imb.: force 21.4% Step Time Lambda 22111000 442220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12934e+03 1.24558e+04 4.57198e+01 7.54233e+01 -9.09762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52311e+04 -1.54064e+04 -1.25907e+05 3.16444e+04 -9.42630e+04 Temperature Pressure (bar) Constr. rmsd 3.02694e+02 -4.62424e+01 1.96364e-04 DD step 22111499 load imb.: force 20.6% Step Time Lambda 22111500 442230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01475e+03 1.22617e+04 3.10911e+01 5.97354e+01 -9.08073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50421e+04 -1.51759e+04 -1.25658e+05 3.09753e+04 -9.46827e+04 Temperature Pressure (bar) Constr. rmsd 2.96294e+02 6.85400e+01 1.81056e-04 DD step 22111999 load imb.: force 18.4% Step Time Lambda 22112000 442240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07274e+03 1.24301e+04 2.86910e+01 6.78857e+01 -9.06371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49758e+04 -1.53113e+04 -1.25325e+05 3.11110e+04 -9.42137e+04 Temperature Pressure (bar) Constr. rmsd 2.97592e+02 4.15979e+01 2.00638e-04 DD step 22112499 load imb.: force 22.9% Step Time Lambda 22112500 442250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02091e+03 1.20951e+04 3.10213e+01 3.95831e+01 -9.09384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44476e+04 -1.50937e+04 -1.25293e+05 3.13247e+04 -9.39683e+04 Temperature Pressure (bar) Constr. rmsd 2.99636e+02 -1.27560e+02 1.95478e-04 DD step 22112999 load imb.: force 20.6% Step Time Lambda 22113000 442260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09144e+03 1.23036e+04 3.26213e+01 5.76361e+01 -9.12222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48271e+04 -1.52077e+04 -1.25772e+05 3.11231e+04 -9.46487e+04 Temperature Pressure (bar) Constr. rmsd 2.97707e+02 -3.85702e+01 1.90863e-04 DD step 22113499 load imb.: force 22.8% Step Time Lambda 22113500 442270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24405e+03 1.22385e+04 2.64505e+01 6.05820e+01 -9.11952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45077e+04 -1.52544e+04 -1.25388e+05 3.14199e+04 -9.39678e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 -3.76631e+01 1.99752e-04 DD step 22113999 load imb.: force 19.6% Step Time Lambda 22114000 442280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12668e+03 1.23994e+04 1.90259e+01 5.58468e+01 -9.07717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46094e+04 -1.53330e+04 -1.25113e+05 3.13715e+04 -9.37415e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 2.59206e+01 1.96011e-04 DD step 22114499 load imb.: force 18.0% Step Time Lambda 22114500 442290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21753e+03 1.21677e+04 2.33857e+01 6.63034e+01 -9.08765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47224e+04 -1.52536e+04 -1.25377e+05 3.13195e+04 -9.40580e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 1.53738e+02 2.03340e-04 DD step 22114999 load imb.: force 19.8% Step Time Lambda 22115000 442300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93507e+03 1.22343e+04 4.05740e+01 9.07504e+01 -9.08742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46552e+04 -1.51919e+04 -1.25421e+05 3.10076e+04 -9.44130e+04 Temperature Pressure (bar) Constr. rmsd 2.96603e+02 3.23999e+01 1.86152e-04 DD step 22115499 load imb.: force 19.7% Step Time Lambda 22115500 442310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11806e+03 1.26068e+04 2.57356e+01 7.39678e+01 -9.12041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49566e+04 -1.53615e+04 -1.25698e+05 3.13136e+04 -9.43842e+04 Temperature Pressure (bar) Constr. rmsd 2.99530e+02 -5.21908e+01 2.04404e-04 DD step 22115999 load imb.: force 20.8% Step Time Lambda 22116000 442320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09516e+03 1.24939e+04 2.96288e+01 7.11011e+01 -9.13112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49411e+04 -1.53469e+04 -1.25909e+05 3.14393e+04 -9.44701e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 -3.44975e+01 1.93798e-04 DD step 22116499 load imb.: force 21.6% Step Time Lambda 22116500 442330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05646e+03 1.23829e+04 3.90815e+01 7.90076e+01 -9.10306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50018e+04 -1.52474e+04 -1.25722e+05 3.13032e+04 -9.44191e+04 Temperature Pressure (bar) Constr. rmsd 2.99431e+02 9.73363e+01 1.83006e-04 DD step 22116999 load imb.: force 18.6% Step Time Lambda 22117000 442340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13900e+03 1.24047e+04 1.97484e+01 5.74332e+01 -9.10130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43981e+04 -1.53550e+04 -1.25145e+05 3.16598e+04 -9.34853e+04 Temperature Pressure (bar) Constr. rmsd 3.02842e+02 1.26001e+02 1.86435e-04 DD step 22117499 load imb.: force 17.9% Step Time Lambda 22117500 442350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04047e+03 1.24175e+04 3.10069e+01 7.47781e+01 -9.02806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46004e+04 -1.53487e+04 -1.24666e+05 3.16859e+04 -9.29801e+04 Temperature Pressure (bar) Constr. rmsd 3.03091e+02 7.54018e+01 2.00214e-04 DD step 22117999 load imb.: force 20.4% Step Time Lambda 22118000 442360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16537e+03 1.22259e+04 3.34658e+01 6.70846e+01 -9.13262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43879e+04 -1.51893e+04 -1.25412e+05 3.12342e+04 -9.41773e+04 Temperature Pressure (bar) Constr. rmsd 2.98770e+02 -6.97389e+01 1.82351e-04 DD step 22118499 load imb.: force 20.2% Step Time Lambda 22118500 442370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22011e+03 1.22371e+04 4.38686e+01 4.52380e+01 -9.12856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49439e+04 -1.53098e+04 -1.25993e+05 3.15261e+04 -9.44670e+04 Temperature Pressure (bar) Constr. rmsd 3.01562e+02 -4.91646e+01 2.07734e-04 DD step 22118999 load imb.: force 17.5% Step Time Lambda 22119000 442380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10555e+03 1.23795e+04 3.04149e+01 6.57799e+01 -9.18440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43099e+04 -1.52217e+04 -1.25794e+05 3.13066e+04 -9.44877e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 -4.10376e+01 1.98341e-04 DD step 22119499 load imb.: force 19.4% Step Time Lambda 22119500 442390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19894e+03 1.23206e+04 3.63133e+01 6.93262e+01 -9.10755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49066e+04 -1.52505e+04 -1.25607e+05 3.17167e+04 -9.38906e+04 Temperature Pressure (bar) Constr. rmsd 3.03385e+02 -1.31815e+02 1.95242e-04 DD step 22119999 load imb.: force 19.0% Step Time Lambda 22120000 442400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91766e+03 1.22613e+04 3.19566e+01 7.16248e+01 -9.08390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49688e+04 -1.52035e+04 -1.25729e+05 3.08511e+04 -9.48777e+04 Temperature Pressure (bar) Constr. rmsd 2.95105e+02 -6.81079e+00 1.94212e-04 DD step 22120499 load imb.: force 22.5% Step Time Lambda 22120500 442410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98938e+03 1.21615e+04 3.26649e+01 5.11062e+01 -9.14843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53117e+04 -1.51971e+04 -1.26758e+05 3.14251e+04 -9.53333e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 9.47720e+01 2.03826e-04 DD step 22120999 load imb.: force 18.6% Step Time Lambda 22121000 442420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13970e+03 1.20901e+04 4.41060e+01 7.00354e+01 -9.12397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44018e+04 -1.52955e+04 -1.25593e+05 3.15483e+04 -9.40447e+04 Temperature Pressure (bar) Constr. rmsd 3.01775e+02 5.16364e+01 1.99277e-04 DD step 22121499 load imb.: force 20.7% Step Time Lambda 22121500 442430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06447e+03 1.21615e+04 3.27566e+01 6.90604e+01 -9.10942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45048e+04 -1.52880e+04 -1.25559e+05 3.13978e+04 -9.41614e+04 Temperature Pressure (bar) Constr. rmsd 3.00335e+02 -6.13263e+01 1.91194e-04 DD step 22121999 load imb.: force 19.1% Step Time Lambda 22122000 442440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07547e+03 1.20691e+04 3.38230e+01 5.35118e+01 -9.10449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48174e+04 -1.52371e+04 -1.25867e+05 3.15324e+04 -9.43350e+04 Temperature Pressure (bar) Constr. rmsd 3.01623e+02 -2.95379e+00 1.94363e-04 DD step 22122499 load imb.: force 19.4% Step Time Lambda 22122500 442450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05225e+03 1.21196e+04 3.29955e+01 4.56333e+01 -9.16338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43231e+04 -1.51279e+04 -1.25834e+05 3.15092e+04 -9.43252e+04 Temperature Pressure (bar) Constr. rmsd 3.01401e+02 3.91858e+01 1.87419e-04 DD step 22122999 load imb.: force 19.3% Step Time Lambda 22123000 442460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22356e+03 1.21688e+04 3.09112e+01 7.83789e+01 -9.12061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49175e+04 -1.52267e+04 -1.25849e+05 3.16905e+04 -9.41581e+04 Temperature Pressure (bar) Constr. rmsd 3.03135e+02 -2.94660e+01 1.99966e-04 DD step 22123499 load imb.: force 18.4% Step Time Lambda 22123500 442470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02152e+03 1.23143e+04 2.75100e+01 7.61514e+01 -9.12827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46173e+04 -1.51141e+04 -1.25575e+05 3.16109e+04 -9.39637e+04 Temperature Pressure (bar) Constr. rmsd 3.02373e+02 -1.13675e+01 2.09733e-04 DD step 22123999 load imb.: force 17.4% Step Time Lambda 22124000 442480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17714e+03 1.21636e+04 3.27900e+01 6.96079e+01 -9.14626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46596e+04 -1.51844e+04 -1.25863e+05 3.16399e+04 -9.42235e+04 Temperature Pressure (bar) Constr. rmsd 3.02651e+02 6.71905e+01 1.85513e-04 DD step 22124499 load imb.: force 20.4% Step Time Lambda 22124500 442490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19904e+03 1.24665e+04 2.21103e+01 1.02611e+02 -9.10326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52759e+04 -1.53969e+04 -1.25915e+05 3.19405e+04 -9.39745e+04 Temperature Pressure (bar) Constr. rmsd 3.05526e+02 -3.68829e+01 2.06816e-04 DD step 22124999 load imb.: force 17.6% Step Time Lambda 22125000 442500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17648e+03 1.22469e+04 2.89570e+01 6.75571e+01 -9.12079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48419e+04 -1.52573e+04 -1.25787e+05 3.10042e+04 -9.47829e+04 Temperature Pressure (bar) Constr. rmsd 2.96570e+02 2.36982e+01 2.09340e-04 DD step 22125499 load imb.: force 21.9% Step Time Lambda 22125500 442510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06220e+03 1.20410e+04 2.71806e+01 4.33748e+01 -9.10798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45309e+04 -1.50422e+04 -1.25479e+05 3.13114e+04 -9.41678e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 -3.90166e+01 1.96786e-04 DD step 22125999 load imb.: force 17.5% Step Time Lambda 22126000 442520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21634e+03 1.23618e+04 3.85114e+01 4.95436e+01 -9.09247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55009e+04 -1.53705e+04 -1.26130e+05 3.13580e+04 -9.47718e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 6.63102e+01 1.98784e-04 DD step 22126499 load imb.: force 19.8% Step Time Lambda 22126500 442530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17009e+03 1.22535e+04 2.03027e+01 5.74734e+01 -9.13538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47315e+04 -1.52605e+04 -1.25844e+05 3.09955e+04 -9.48490e+04 Temperature Pressure (bar) Constr. rmsd 2.96487e+02 -1.42188e+01 1.95969e-04 DD step 22126999 load imb.: force 21.0% Step Time Lambda 22127000 442540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07459e+03 1.24096e+04 2.54238e+01 5.33148e+01 -9.17453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51009e+04 -1.53875e+04 -1.26671e+05 3.15008e+04 -9.51701e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 -2.73417e+01 1.92961e-04 DD step 22127499 load imb.: force 20.4% Step Time Lambda 22127500 442550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95048e+03 1.23052e+04 3.43180e+01 4.58575e+01 -9.11385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48006e+04 -1.52154e+04 -1.25819e+05 3.16645e+04 -9.41542e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 7.25981e+01 1.98591e-04 DD step 22127999 load imb.: force 22.1% Step Time Lambda 22128000 442560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11088e+03 1.21099e+04 2.38715e+01 5.83951e+01 -9.09225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44422e+04 -1.52755e+04 -1.25337e+05 3.11357e+04 -9.42015e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 -8.87510e+01 1.91575e-04 DD step 22128499 load imb.: force 20.4% Step Time Lambda 22128500 442570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13805e+03 1.22431e+04 2.36305e+01 6.41545e+01 -9.06756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54852e+04 -1.54628e+04 -1.26155e+05 3.16452e+04 -9.45094e+04 Temperature Pressure (bar) Constr. rmsd 3.02702e+02 2.00967e+01 2.05585e-04 DD step 22128999 load imb.: force 21.8% Step Time Lambda 22129000 442580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87174e+03 1.24234e+04 3.32356e+01 6.41022e+01 -9.11545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57152e+04 -1.52516e+04 -1.26729e+05 3.16627e+04 -9.50662e+04 Temperature Pressure (bar) Constr. rmsd 3.02870e+02 9.77491e+01 2.02409e-04 DD step 22129499 load imb.: force 19.9% Step Time Lambda 22129500 442590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94433e+03 1.21128e+04 3.53613e+01 4.06187e+01 -9.10209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45065e+04 -1.52322e+04 -1.25626e+05 3.12884e+04 -9.43381e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 4.04163e+01 1.92313e-04 DD step 22129999 load imb.: force 18.4% Step Time Lambda 22130000 442600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18742e+03 1.22922e+04 3.21930e+01 5.00976e+01 -9.19382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39094e+04 -1.51540e+04 -1.25440e+05 3.09653e+04 -9.44744e+04 Temperature Pressure (bar) Constr. rmsd 2.96198e+02 -1.59551e+02 1.91294e-04 DD step 22130499 load imb.: force 17.8% Step Time Lambda 22130500 442610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10568e+03 1.22422e+04 3.46682e+01 5.78983e+01 -9.14270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51361e+04 -1.53330e+04 -1.26456e+05 3.16891e+04 -9.47665e+04 Temperature Pressure (bar) Constr. rmsd 3.03122e+02 1.08296e+02 2.06623e-04 DD step 22130999 load imb.: force 21.7% Step Time Lambda 22131000 442620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05174e+03 1.22759e+04 3.40139e+01 5.97842e+01 -9.16381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54339e+04 -1.52289e+04 -1.26879e+05 3.12510e+04 -9.56285e+04 Temperature Pressure (bar) Constr. rmsd 2.98931e+02 -8.46244e+01 1.97934e-04 DD step 22131499 load imb.: force 19.6% Step Time Lambda 22131500 442630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99043e+03 1.22336e+04 2.92736e+01 6.84265e+01 -9.13540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40135e+04 -1.52659e+04 -1.25312e+05 3.09889e+04 -9.43228e+04 Temperature Pressure (bar) Constr. rmsd 2.96424e+02 -3.93621e+01 2.00336e-04 DD step 22131999 load imb.: force 18.6% Step Time Lambda 22132000 442640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01403e+03 1.21515e+04 3.38696e+01 7.42544e+01 -9.12079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39353e+04 -1.51824e+04 -1.25052e+05 3.14362e+04 -9.36157e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 -3.32822e+01 1.99878e-04 DD step 22132499 load imb.: force 17.2% Step Time Lambda 22132500 442650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14930e+03 1.21226e+04 3.12297e+01 6.74365e+01 -9.13873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38626e+04 -1.52322e+04 -1.25112e+05 3.13538e+04 -9.37578e+04 Temperature Pressure (bar) Constr. rmsd 2.99914e+02 -5.92594e+01 1.90551e-04 DD step 22132999 load imb.: force 19.3% Step Time Lambda 22133000 442660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12682e+03 1.23666e+04 2.33867e+01 6.83459e+01 -9.12772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49890e+04 -1.53496e+04 -1.26031e+05 3.15661e+04 -9.44646e+04 Temperature Pressure (bar) Constr. rmsd 3.01945e+02 -4.33398e+01 1.83732e-04 DD step 22133499 load imb.: force 17.2% Step Time Lambda 22133500 442670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19389e+03 1.22934e+04 3.83228e+01 7.21702e+01 -9.09699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48011e+04 -1.51950e+04 -1.25368e+05 3.13324e+04 -9.40358e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 -3.49622e+01 1.90997e-04 DD step 22133999 load imb.: force 20.6% Step Time Lambda 22134000 442680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03420e+03 1.23424e+04 3.75618e+01 8.25646e+01 -9.09328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43713e+04 -1.52940e+04 -1.25101e+05 3.15552e+04 -9.35462e+04 Temperature Pressure (bar) Constr. rmsd 3.01841e+02 2.34621e+00 1.98081e-04 DD step 22134499 load imb.: force 18.2% Step Time Lambda 22134500 442690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96996e+03 1.22054e+04 2.30366e+01 3.76855e+01 -9.13205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40199e+04 -1.52189e+04 -1.25323e+05 3.20964e+04 -9.32269e+04 Temperature Pressure (bar) Constr. rmsd 3.07018e+02 2.60434e+01 2.09369e-04 DD step 22134999 load imb.: force 18.8% Step Time Lambda 22135000 442700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25553e+03 1.22907e+04 2.51013e+01 6.64206e+01 -9.11524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44959e+04 -1.53023e+04 -1.25313e+05 3.12722e+04 -9.40407e+04 Temperature Pressure (bar) Constr. rmsd 2.99134e+02 -2.14191e+01 1.96565e-04 DD step 22135499 load imb.: force 21.8% Step Time Lambda 22135500 442710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02246e+03 1.22786e+04 2.42751e+01 6.58790e+01 -9.09501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41784e+04 -1.53122e+04 -1.25049e+05 3.11716e+04 -9.38778e+04 Temperature Pressure (bar) Constr. rmsd 2.98171e+02 -1.30712e+02 1.92073e-04 DD step 22135999 load imb.: force 20.6% Step Time Lambda 22136000 442720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97510e+03 1.20895e+04 1.83624e+01 5.94064e+01 -9.12831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44912e+04 -1.51233e+04 -1.25755e+05 3.13313e+04 -9.44239e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 -8.14988e+00 1.90003e-04 DD step 22136499 load imb.: force 19.1% Step Time Lambda 22136500 442730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99510e+03 1.23014e+04 2.96846e+01 6.01353e+01 -9.17494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49174e+04 -1.52951e+04 -1.26576e+05 3.15596e+04 -9.50160e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 -3.22026e-01 1.98692e-04 DD step 22136999 load imb.: force 22.4% Step Time Lambda 22137000 442740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95002e+03 1.23212e+04 3.05808e+01 5.16400e+01 -9.11913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48599e+04 -1.52622e+04 -1.25960e+05 3.17277e+04 -9.42322e+04 Temperature Pressure (bar) Constr. rmsd 3.03491e+02 -1.72775e+01 1.95036e-04 DD step 22137499 load imb.: force 24.6% Step Time Lambda 22137500 442750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13882e+03 1.21923e+04 3.36712e+01 3.90691e+01 -9.12171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45838e+04 -1.52817e+04 -1.25679e+05 3.08479e+04 -9.48309e+04 Temperature Pressure (bar) Constr. rmsd 2.95075e+02 -4.91443e+01 1.85342e-04 DD step 22137999 load imb.: force 17.7% Step Time Lambda 22138000 442760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18000e+03 1.22763e+04 2.46220e+01 5.23837e+01 -9.13854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44235e+04 -1.52443e+04 -1.25520e+05 3.13934e+04 -9.41265e+04 Temperature Pressure (bar) Constr. rmsd 3.00293e+02 1.19353e+02 2.05889e-04 DD step 22138499 load imb.: force 20.4% Step Time Lambda 22138500 442770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08491e+03 1.23067e+04 2.20349e+01 6.01697e+01 -9.15647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49396e+04 -1.53138e+04 -1.26344e+05 3.12379e+04 -9.51064e+04 Temperature Pressure (bar) Constr. rmsd 2.98806e+02 4.25170e+01 1.92029e-04 DD step 22138999 load imb.: force 20.9% Step Time Lambda 22139000 442780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96069e+03 1.19648e+04 3.78200e+01 7.90429e+01 -9.13416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40746e+04 -1.50865e+04 -1.25460e+05 3.10496e+04 -9.44106e+04 Temperature Pressure (bar) Constr. rmsd 2.97005e+02 -8.07185e+00 1.88308e-04 DD step 22139499 load imb.: force 18.8% Step Time Lambda 22139500 442790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17588e+03 1.21734e+04 3.69575e+01 4.50629e+01 -9.14033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43570e+04 -1.52009e+04 -1.25530e+05 3.12842e+04 -9.42457e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 2.52974e+01 2.08307e-04 DD step 22139999 load imb.: force 18.7% Step Time Lambda 22140000 442800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31283e+03 1.22793e+04 2.80117e+01 6.40861e+01 -9.12593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44897e+04 -1.52924e+04 -1.25357e+05 3.15465e+04 -9.38106e+04 Temperature Pressure (bar) Constr. rmsd 3.01758e+02 -1.07394e+02 1.98956e-04 DD step 22140499 load imb.: force 20.2% Step Time Lambda 22140500 442810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74139e+03 1.21774e+04 3.26007e+01 5.14899e+01 -9.15636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46420e+04 -1.51645e+04 -1.26367e+05 3.15350e+04 -9.48322e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 6.20802e+00 1.99805e-04 DD step 22140999 load imb.: force 23.3% Step Time Lambda 22141000 442820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05597e+03 1.24083e+04 3.06469e+01 6.52972e+01 -9.13451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54855e+04 -1.54529e+04 -1.26723e+05 3.13948e+04 -9.53285e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 -7.13923e+01 1.97802e-04 DD step 22141499 load imb.: force 17.7% Step Time Lambda 22141500 442830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31501e+03 1.22157e+04 2.16081e+01 5.95671e+01 -9.15231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50616e+04 -1.54943e+04 -1.26467e+05 3.14792e+04 -9.49879e+04 Temperature Pressure (bar) Constr. rmsd 3.01114e+02 6.87955e+01 1.93564e-04 DD step 22141999 load imb.: force 19.1% Step Time Lambda 22142000 442840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98242e+03 1.21787e+04 2.55378e+01 6.96133e+01 -9.08317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48928e+04 -1.52291e+04 -1.25697e+05 3.09909e+04 -9.47063e+04 Temperature Pressure (bar) Constr. rmsd 2.96443e+02 -6.29240e+01 1.91879e-04 DD step 22142499 load imb.: force 19.9% Step Time Lambda 22142500 442850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12968e+03 1.24392e+04 2.81541e+01 4.40819e+01 -9.07942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52198e+04 -1.54578e+04 -1.25831e+05 3.14545e+04 -9.43762e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 1.13352e+02 2.01792e-04 DD step 22142999 load imb.: force 21.3% Step Time Lambda 22143000 442860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00182e+03 1.23890e+04 3.50570e+01 4.59890e+01 -9.05925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53451e+04 -1.52400e+04 -1.25706e+05 3.16613e+04 -9.40443e+04 Temperature Pressure (bar) Constr. rmsd 3.02856e+02 6.84042e+01 1.95160e-04 DD step 22143499 load imb.: force 23.0% Step Time Lambda 22143500 442870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17943e+03 1.21360e+04 2.00164e+01 6.95353e+01 -9.12058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51457e+04 -1.52549e+04 -1.26201e+05 3.12930e+04 -9.49083e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 1.75511e+02 2.09071e-04 DD step 22143999 load imb.: force 18.9% Step Time Lambda 22144000 442880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08184e+03 1.22992e+04 2.68737e+01 7.42566e+01 -9.15070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50589e+04 -1.53070e+04 -1.26391e+05 3.09815e+04 -9.54092e+04 Temperature Pressure (bar) Constr. rmsd 2.96353e+02 -4.19687e+01 1.89799e-04 DD step 22144499 load imb.: force 24.7% Step Time Lambda 22144500 442890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11144e+03 1.21022e+04 2.66620e+01 5.70661e+01 -9.08989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41884e+04 -1.50652e+04 -1.24855e+05 3.11331e+04 -9.37220e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 -5.86059e+01 1.93049e-04 DD step 22144999 load imb.: force 18.0% Step Time Lambda 22145000 442900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16041e+03 1.22990e+04 2.56723e+01 7.00188e+01 -9.08021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50633e+04 -1.53142e+04 -1.25625e+05 3.14819e+04 -9.41426e+04 Temperature Pressure (bar) Constr. rmsd 3.01140e+02 2.74433e+01 1.96001e-04 DD step 22145499 load imb.: force 19.9% Step Time Lambda 22145500 442910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09582e+03 1.23110e+04 2.03759e+01 6.81644e+01 -9.15582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48886e+04 -1.51749e+04 -1.26126e+05 3.13439e+04 -9.47825e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 2.78476e+01 1.97751e-04 DD step 22145999 load imb.: force 17.6% Step Time Lambda 22146000 442920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04645e+03 1.22100e+04 1.59865e+01 4.40826e+01 -9.09012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48958e+04 -1.52820e+04 -1.25762e+05 3.15962e+04 -9.41662e+04 Temperature Pressure (bar) Constr. rmsd 3.02233e+02 4.76622e+01 1.90537e-04 DD step 22146499 load imb.: force 17.9% Step Time Lambda 22146500 442930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10089e+03 1.23961e+04 2.21369e+01 6.95886e+01 -9.07101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53682e+04 -1.53359e+04 -1.25825e+05 3.15203e+04 -9.43052e+04 Temperature Pressure (bar) Constr. rmsd 3.01507e+02 -1.91518e+01 2.12230e-04 DD step 22146999 load imb.: force 20.6% Step Time Lambda 22147000 442940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21958e+03 1.21404e+04 1.82994e+01 7.80231e+01 -9.11555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46590e+04 -1.52030e+04 -1.25561e+05 3.11894e+04 -9.43719e+04 Temperature Pressure (bar) Constr. rmsd 2.98341e+02 1.55992e+02 1.87570e-04 DD step 22147499 load imb.: force 18.0% Step Time Lambda 22147500 442950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11844e+03 1.21318e+04 2.37503e+01 6.06849e+01 -9.14180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47653e+04 -1.51864e+04 -1.26035e+05 3.14266e+04 -9.46085e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 1.80561e+01 1.94104e-04 DD step 22147999 load imb.: force 22.5% Step Time Lambda 22148000 442960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14996e+03 1.22271e+04 2.78367e+01 4.49631e+01 -9.08748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46372e+04 -1.52723e+04 -1.25335e+05 3.16818e+04 -9.36527e+04 Temperature Pressure (bar) Constr. rmsd 3.03052e+02 6.29665e+01 2.07062e-04 DD step 22148499 load imb.: force 17.5% Step Time Lambda 22148500 442970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06454e+03 1.23079e+04 1.56593e+01 7.22414e+01 -9.13958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50147e+04 -1.51351e+04 -1.26085e+05 3.12983e+04 -9.47870e+04 Temperature Pressure (bar) Constr. rmsd 2.99384e+02 -1.22390e+01 1.90975e-04 DD step 22148999 load imb.: force 19.7% Step Time Lambda 22149000 442980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26247e+03 1.24565e+04 2.18861e+01 5.99233e+01 -9.12625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51129e+04 -1.52878e+04 -1.25863e+05 3.16622e+04 -9.42003e+04 Temperature Pressure (bar) Constr. rmsd 3.02865e+02 -5.02969e+01 2.01210e-04 DD step 22149499 load imb.: force 17.4% Step Time Lambda 22149500 442990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26700e+03 1.22810e+04 1.27985e+01 7.62486e+01 -9.12716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.53702e+04 -1.25859e+05 3.13147e+04 -9.45445e+04 Temperature Pressure (bar) Constr. rmsd 2.99541e+02 1.15833e+02 1.88907e-04 DD step 22149999 load imb.: force 18.0% Step Time Lambda 22150000 443000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33841e+03 1.23776e+04 2.01638e+01 6.56990e+01 -9.10242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54658e+04 -1.54591e+04 -1.26147e+05 3.11737e+04 -9.49734e+04 Temperature Pressure (bar) Constr. rmsd 2.98192e+02 8.17519e+00 1.94510e-04 DD step 22150499 load imb.: force 21.0% Step Time Lambda 22150500 443010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06978e+03 1.21368e+04 1.86741e+01 7.24733e+01 -9.09340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41497e+04 -1.52275e+04 -1.25013e+05 3.10238e+04 -9.39895e+04 Temperature Pressure (bar) Constr. rmsd 2.96758e+02 -2.38039e+00 1.94025e-04 DD step 22150999 load imb.: force 18.7% Step Time Lambda 22151000 443020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21718e+03 1.25869e+04 3.20772e+01 5.27556e+01 -9.13587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49743e+04 -1.55194e+04 -1.25963e+05 3.14314e+04 -9.45321e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 7.52053e+01 2.04915e-04 DD step 22151499 load imb.: force 17.3% Step Time Lambda 22151500 443030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22109e+03 1.22255e+04 2.18472e+01 3.90133e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50016e+04 -1.53588e+04 -1.25915e+05 3.16639e+04 -9.42512e+04 Temperature Pressure (bar) Constr. rmsd 3.02880e+02 -3.10786e+01 1.95012e-04 DD step 22151999 load imb.: force 16.9% Step Time Lambda 22152000 443040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15708e+03 1.21377e+04 3.63470e+01 7.32042e+01 -9.09978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50603e+04 -1.52599e+04 -1.25914e+05 3.14658e+04 -9.44478e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 6.72983e+01 1.98742e-04 DD step 22152499 load imb.: force 17.4% Step Time Lambda 22152500 443050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19926e+03 1.22350e+04 1.97216e+01 5.90068e+01 -9.13073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45844e+04 -1.53824e+04 -1.25761e+05 3.18034e+04 -9.39577e+04 Temperature Pressure (bar) Constr. rmsd 3.04215e+02 3.97813e+00 1.98769e-04 DD step 22152999 load imb.: force 20.0% Step Time Lambda 22153000 443060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17560e+03 1.22705e+04 2.72840e+01 8.47668e+01 -9.12071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52301e+04 -1.52976e+04 -1.26177e+05 3.13671e+04 -9.48095e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 1.28021e+01 1.97559e-04 DD step 22153499 load imb.: force 20.0% Step Time Lambda 22153500 443070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85078e+03 1.25299e+04 2.34137e+01 5.45230e+01 -9.10598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48400e+04 -1.52638e+04 -1.25705e+05 3.15888e+04 -9.41162e+04 Temperature Pressure (bar) Constr. rmsd 3.02162e+02 -8.87263e+01 1.92520e-04 DD step 22153999 load imb.: force 19.5% Step Time Lambda 22154000 443080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05172e+03 1.22205e+04 2.86346e+01 7.28203e+01 -9.14151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46694e+04 -1.52292e+04 -1.25940e+05 3.18441e+04 -9.40959e+04 Temperature Pressure (bar) Constr. rmsd 3.04605e+02 2.07558e+01 1.99249e-04 DD step 22154499 load imb.: force 20.3% Step Time Lambda 22154500 443090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26560e+03 1.22405e+04 3.53302e+01 7.97807e+01 -9.09927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51324e+04 -1.52918e+04 -1.25796e+05 3.12382e+04 -9.45575e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 5.61705e+01 1.94558e-04 DD step 22154999 load imb.: force 18.6% Step Time Lambda 22155000 443100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04769e+03 1.21271e+04 2.49024e+01 8.14839e+01 -9.14910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44357e+04 -1.51817e+04 -1.25827e+05 3.12687e+04 -9.45585e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 -1.99614e+01 1.96353e-04 DD step 22155499 load imb.: force 18.4% Step Time Lambda 22155500 443110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28109e+03 1.23112e+04 2.44172e+01 4.70670e+01 -9.10494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48177e+04 -1.53729e+04 -1.25576e+05 3.15197e+04 -9.40565e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 1.95913e+00 2.03319e-04 DD step 22155999 load imb.: force 21.4% Step Time Lambda 22156000 443120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07916e+03 1.21679e+04 2.02035e+01 5.70764e+01 -9.12033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45572e+04 -1.51710e+04 -1.25607e+05 3.11160e+04 -9.44911e+04 Temperature Pressure (bar) Constr. rmsd 2.97640e+02 -1.43610e+01 1.89713e-04 DD step 22156499 load imb.: force 21.4% Step Time Lambda 22156500 443130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08811e+03 1.21604e+04 3.74642e+01 6.27788e+01 -9.15777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45354e+04 -1.54249e+04 -1.26189e+05 3.17574e+04 -9.44319e+04 Temperature Pressure (bar) Constr. rmsd 3.03775e+02 1.68706e+00 1.95167e-04 DD step 22156999 load imb.: force 17.8% Step Time Lambda 22157000 443140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19061e+03 1.23161e+04 2.30871e+01 7.14979e+01 -9.11242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46331e+04 -1.52997e+04 -1.25456e+05 3.12860e+04 -9.41697e+04 Temperature Pressure (bar) Constr. rmsd 2.99266e+02 1.37451e+02 1.93568e-04 DD step 22157499 load imb.: force 18.6% Step Time Lambda 22157500 443150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11538e+03 1.22544e+04 2.23001e+01 8.83070e+01 -9.10033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48455e+04 -1.52133e+04 -1.25582e+05 3.10432e+04 -9.45386e+04 Temperature Pressure (bar) Constr. rmsd 2.96943e+02 5.35260e+01 1.86386e-04 DD step 22157999 load imb.: force 16.3% Step Time Lambda 22158000 443160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18721e+03 1.24039e+04 2.59767e+01 6.46971e+01 -9.09676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52357e+04 -1.52784e+04 -1.25800e+05 3.14528e+04 -9.43470e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 -4.17380e+01 1.98877e-04 DD step 22158499 load imb.: force 21.5% Step Time Lambda 22158500 443170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14153e+03 1.19031e+04 2.54189e+01 5.19356e+01 -9.11157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46166e+04 -1.51015e+04 -1.25712e+05 3.17346e+04 -9.39773e+04 Temperature Pressure (bar) Constr. rmsd 3.03557e+02 4.61941e+01 1.85727e-04 DD step 22158999 load imb.: force 16.7% Step Time Lambda 22159000 443180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08142e+03 1.24009e+04 2.78618e+01 7.05371e+01 -9.14154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51257e+04 -1.53621e+04 -1.26323e+05 3.15824e+04 -9.47401e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 -6.51315e+00 1.93387e-04 DD step 22159499 load imb.: force 19.6% Step Time Lambda 22159500 443190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02180e+03 1.23101e+04 1.95191e+01 7.63152e+01 -9.14662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48534e+04 -1.51805e+04 -1.26072e+05 3.10944e+04 -9.49779e+04 Temperature Pressure (bar) Constr. rmsd 2.97433e+02 2.10950e+01 1.95562e-04 DD step 22159999 load imb.: force 19.5% Step Time Lambda 22160000 443200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07307e+03 1.21795e+04 2.08550e+01 5.59920e+01 -9.08788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50644e+04 -1.52865e+04 -1.25900e+05 3.15814e+04 -9.43188e+04 Temperature Pressure (bar) Constr. rmsd 3.02092e+02 1.44736e+01 1.96586e-04 DD step 22160499 load imb.: force 19.1% Step Time Lambda 22160500 443210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15392e+03 1.22808e+04 2.44042e+01 5.19825e+01 -9.17122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49788e+04 -1.53074e+04 -1.26487e+05 3.20363e+04 -9.44509e+04 Temperature Pressure (bar) Constr. rmsd 3.06443e+02 1.44346e+01 2.04349e-04 DD step 22160999 load imb.: force 16.6% Step Time Lambda 22161000 443220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94665e+03 1.23920e+04 3.14301e+01 3.89333e+01 -9.08197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50401e+04 -1.52682e+04 -1.25719e+05 3.14876e+04 -9.42314e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 -5.35167e+01 1.91221e-04 DD step 22161499 load imb.: force 15.7% Step Time Lambda 22161500 443230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28780e+03 1.20128e+04 2.49872e+01 8.56068e+01 -9.15891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43216e+04 -1.52485e+04 -1.25748e+05 3.15471e+04 -9.42009e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 -6.14386e+01 1.89631e-04 DD step 22161999 load imb.: force 20.2% Step Time Lambda 22162000 443240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15219e+03 1.21241e+04 2.49402e+01 5.31764e+01 -9.07748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.53094e+04 -1.25565e+05 3.19889e+04 -9.35757e+04 Temperature Pressure (bar) Constr. rmsd 3.05989e+02 1.95815e+01 2.06453e-04 DD step 22162499 load imb.: force 25.9% Step Time Lambda 22162500 443250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22450e+03 1.23853e+04 2.24986e+01 5.80761e+01 -9.11458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53747e+04 -1.54020e+04 -1.26232e+05 3.17426e+04 -9.44896e+04 Temperature Pressure (bar) Constr. rmsd 3.03633e+02 2.89001e+01 2.17027e-04 DD step 22162999 load imb.: force 20.1% Step Time Lambda 22163000 443260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15537e+03 1.23759e+04 4.59177e+01 5.97774e+01 -9.13631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48766e+04 -1.53763e+04 -1.25979e+05 3.09369e+04 -9.50422e+04 Temperature Pressure (bar) Constr. rmsd 2.95926e+02 2.11371e+01 1.93740e-04 DD step 22163499 load imb.: force 18.4% Step Time Lambda 22163500 443270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93349e+03 1.22356e+04 1.86106e+01 5.84887e+01 -9.11260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.53612e+04 -1.25964e+05 3.14992e+04 -9.44649e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 4.45303e+01 2.10942e-04 DD step 22163999 load imb.: force 17.7% Step Time Lambda 22164000 443280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10212e+03 1.23796e+04 4.03365e+01 7.43450e+01 -9.09481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51061e+04 -1.52857e+04 -1.25744e+05 3.13701e+04 -9.43734e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 6.03170e+00 1.93099e-04 DD step 22164499 load imb.: force 18.5% Step Time Lambda 22164500 443290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99534e+03 1.23080e+04 2.52653e+01 6.26609e+01 -9.13275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51981e+04 -1.51542e+04 -1.26289e+05 3.18035e+04 -9.44851e+04 Temperature Pressure (bar) Constr. rmsd 3.04216e+02 -3.78492e+01 1.95139e-04 DD step 22164999 load imb.: force 19.4% Step Time Lambda 22165000 443300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12867e+03 1.24258e+04 2.30641e+01 8.18323e+01 -9.08311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49567e+04 -1.53401e+04 -1.25468e+05 3.11319e+04 -9.43366e+04 Temperature Pressure (bar) Constr. rmsd 2.97792e+02 1.52478e+01 1.85085e-04 DD step 22165499 load imb.: force 18.3% Step Time Lambda 22165500 443310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04000e+03 1.23039e+04 2.93749e+01 5.18092e+01 -9.11197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46798e+04 -1.53339e+04 -1.25708e+05 3.18405e+04 -9.38678e+04 Temperature Pressure (bar) Constr. rmsd 3.04570e+02 -4.35350e+00 1.99497e-04 DD step 22165999 load imb.: force 20.6% Step Time Lambda 22166000 443320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14460e+03 1.22296e+04 2.54723e+01 6.57552e+01 -9.11956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48517e+04 -1.53296e+04 -1.25911e+05 3.11370e+04 -9.47745e+04 Temperature Pressure (bar) Constr. rmsd 2.97840e+02 2.34613e+01 1.82386e-04 DD step 22166499 load imb.: force 17.1% Step Time Lambda 22166500 443330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86673e+03 1.21992e+04 3.29877e+01 7.88373e+01 -9.14064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44383e+04 -1.52283e+04 -1.25895e+05 3.16043e+04 -9.42910e+04 Temperature Pressure (bar) Constr. rmsd 3.02310e+02 -5.91275e+01 1.94949e-04 DD step 22166999 load imb.: force 19.5% Step Time Lambda 22167000 443340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14217e+03 1.19989e+04 2.45272e+01 6.26825e+01 -9.04352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54844e+04 -1.52823e+04 -1.25974e+05 3.16216e+04 -9.43521e+04 Temperature Pressure (bar) Constr. rmsd 3.02476e+02 8.00790e+01 2.02643e-04 DD step 22167499 load imb.: force 19.1% Step Time Lambda 22167500 443350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20821e+03 1.20366e+04 2.58521e+01 4.82597e+01 -9.15781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47238e+04 -1.52942e+04 -1.26277e+05 3.11052e+04 -9.51720e+04 Temperature Pressure (bar) Constr. rmsd 2.97537e+02 -8.87015e+01 1.79956e-04 DD step 22167999 load imb.: force 18.7% Step Time Lambda 22168000 443360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11085e+03 1.21413e+04 4.13811e+01 4.65141e+01 -9.12968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46223e+04 -1.54197e+04 -1.25999e+05 3.08676e+04 -9.51312e+04 Temperature Pressure (bar) Constr. rmsd 2.95263e+02 -5.24249e+01 1.97555e-04 DD step 22168499 load imb.: force 20.3% Step Time Lambda 22168500 443370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24607e+03 1.22182e+04 2.73800e+01 3.93186e+01 -9.15832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50367e+04 -1.52958e+04 -1.26385e+05 3.10361e+04 -9.53486e+04 Temperature Pressure (bar) Constr. rmsd 2.96875e+02 8.28590e+01 1.93182e-04 DD step 22168999 load imb.: force 17.6% Step Time Lambda 22169000 443380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16261e+03 1.22244e+04 2.95574e+01 4.73287e+01 -9.16317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47879e+04 -1.52841e+04 -1.26240e+05 3.15109e+04 -9.47290e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 -8.56388e+00 1.98133e-04 DD step 22169499 load imb.: force 17.4% Step Time Lambda 22169500 443390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04471e+03 1.21166e+04 2.36734e+01 5.47329e+01 -9.19607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44650e+04 -1.52069e+04 -1.26393e+05 3.10774e+04 -9.53155e+04 Temperature Pressure (bar) Constr. rmsd 2.97270e+02 6.55396e+00 1.95980e-04 DD step 22169999 load imb.: force 18.6% Step Time Lambda 22170000 443400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04713e+03 1.20960e+04 3.27080e+01 4.01467e+01 -9.11031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45327e+04 -1.52703e+04 -1.25690e+05 3.10201e+04 -9.46700e+04 Temperature Pressure (bar) Constr. rmsd 2.96722e+02 2.14758e+00 2.04016e-04 DD step 22170499 load imb.: force 17.5% Step Time Lambda 22170500 443410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13392e+03 1.21686e+04 2.84637e+01 7.31164e+01 -9.14005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48522e+04 -1.52848e+04 -1.26133e+05 3.14169e+04 -9.47165e+04 Temperature Pressure (bar) Constr. rmsd 3.00518e+02 2.24695e+01 1.93937e-04 DD step 22170999 load imb.: force 25.2% Step Time Lambda 22171000 443420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95001e+03 1.21283e+04 2.94432e+01 5.21757e+01 -9.10453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52150e+04 -1.52614e+04 -1.26362e+05 3.11242e+04 -9.52376e+04 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 -1.32317e+01 1.97420e-04 DD step 22171499 load imb.: force 16.6% Step Time Lambda 22171500 443430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29563e+03 1.21205e+04 4.01366e+01 7.29404e+01 -9.15727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52952e+04 -1.53212e+04 -1.26660e+05 3.13743e+04 -9.52857e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 2.02867e+01 1.90886e-04 DD step 22171999 load imb.: force 22.3% Step Time Lambda 22172000 443440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92012e+03 1.24006e+04 2.11633e+01 6.13836e+01 -9.06966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54136e+04 -1.53784e+04 -1.26085e+05 3.13557e+04 -9.47296e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 -3.92266e+01 1.91165e-04 DD step 22172499 load imb.: force 16.3% Step Time Lambda 22172500 443450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08372e+03 1.24029e+04 3.37940e+01 5.23651e+01 -9.13348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49082e+04 -1.52281e+04 -1.25898e+05 3.06475e+04 -9.52508e+04 Temperature Pressure (bar) Constr. rmsd 2.93158e+02 -2.59503e+01 2.02630e-04 DD step 22172999 load imb.: force 18.6% Step Time Lambda 22173000 443460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11570e+03 1.22095e+04 3.75607e+01 6.53097e+01 -9.09873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51378e+04 -1.52964e+04 -1.25993e+05 3.11344e+04 -9.48590e+04 Temperature Pressure (bar) Constr. rmsd 2.97815e+02 6.28373e+01 2.00185e-04 DD step 22173499 load imb.: force 18.5% Step Time Lambda 22173500 443470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13314e+03 1.22737e+04 2.86133e+01 5.46847e+01 -9.13438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48062e+04 -1.52978e+04 -1.25958e+05 3.16756e+04 -9.42820e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 -9.74023e+01 1.95570e-04 DD step 22173999 load imb.: force 20.9% Step Time Lambda 22174000 443480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04171e+03 1.22522e+04 1.77297e+01 4.91753e+01 -9.10932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52990e+04 -1.52835e+04 -1.26315e+05 3.13971e+04 -9.49179e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 3.90183e+01 2.02691e-04 DD step 22174499 load imb.: force 20.1% Step Time Lambda 22174500 443490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96566e+03 1.24699e+04 3.20360e+01 4.15870e+01 -9.16336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53494e+04 -1.53641e+04 -1.26838e+05 3.16919e+04 -9.51460e+04 Temperature Pressure (bar) Constr. rmsd 3.03149e+02 -1.00838e+02 1.99935e-04 DD step 22174999 load imb.: force 22.2% Step Time Lambda 22175000 443500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08233e+03 1.22286e+04 3.11733e+01 4.95361e+01 -9.12017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49251e+04 -1.51872e+04 -1.25922e+05 3.13933e+04 -9.45291e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 5.21366e+01 2.03231e-04 DD step 22175499 load imb.: force 18.1% Step Time Lambda 22175500 443510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09428e+03 1.22987e+04 3.76437e+01 6.19753e+01 -9.08562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50418e+04 -1.51946e+04 -1.25600e+05 3.12670e+04 -9.43330e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 2.13218e+01 1.87672e-04 DD step 22175999 load imb.: force 19.7% Step Time Lambda 22176000 443520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94636e+03 1.20416e+04 2.13151e+01 7.71802e+01 -9.12011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39340e+04 -1.49490e+04 -1.24998e+05 3.16656e+04 -9.33319e+04 Temperature Pressure (bar) Constr. rmsd 3.02897e+02 6.40592e+01 1.94970e-04 DD step 22176499 load imb.: force 22.3% Step Time Lambda 22176500 443530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13654e+03 1.23473e+04 3.56699e+01 4.72542e+01 -9.16581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53823e+04 -1.53650e+04 -1.26839e+05 3.17631e+04 -9.50756e+04 Temperature Pressure (bar) Constr. rmsd 3.03829e+02 2.28740e+01 1.95989e-04 DD step 22176999 load imb.: force 20.0% Step Time Lambda 22177000 443540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19322e+03 1.22410e+04 3.15899e+01 8.15736e+01 -9.10731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45288e+04 -1.52621e+04 -1.25316e+05 3.12169e+04 -9.40996e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 1.37490e+02 2.07324e-04 DD step 22177499 load imb.: force 18.5% Step Time Lambda 22177500 443550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06943e+03 1.21162e+04 6.17803e+01 5.95999e+01 -9.05593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41569e+04 -1.50581e+04 -1.24467e+05 3.14905e+04 -9.29768e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 7.46982e+01 2.04046e-04 DD step 22177999 load imb.: force 16.1% Step Time Lambda 22178000 443560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23258e+03 1.21496e+04 4.27903e+01 5.28430e+01 -9.10503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48795e+04 -1.53409e+04 -1.25793e+05 3.14834e+04 -9.43095e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 6.64717e+00 1.95922e-04 DD step 22178499 load imb.: force 20.3% Step Time Lambda 22178500 443570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28446e+03 1.23492e+04 2.45415e+01 7.35298e+01 -9.15179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52357e+04 -1.54886e+04 -1.26510e+05 3.17086e+04 -9.48017e+04 Temperature Pressure (bar) Constr. rmsd 3.03309e+02 -6.36462e+01 1.95277e-04 DD step 22178999 load imb.: force 19.2% Step Time Lambda 22179000 443580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16386e+03 1.21016e+04 3.09853e+01 6.48212e+01 -9.10408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46679e+04 -1.53275e+04 -1.25675e+05 3.10710e+04 -9.46040e+04 Temperature Pressure (bar) Constr. rmsd 2.97209e+02 6.10606e+01 1.82452e-04 DD step 22179499 load imb.: force 17.8% Step Time Lambda 22179500 443590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00475e+03 1.21779e+04 3.60085e+01 5.96893e+01 -9.10307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40483e+04 -1.50107e+04 -1.24811e+05 3.18628e+04 -9.29485e+04 Temperature Pressure (bar) Constr. rmsd 3.04783e+02 4.09331e+01 2.02458e-04 DD step 22179999 load imb.: force 18.1% Step Time Lambda 22180000 443600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18386e+03 1.20674e+04 3.22726e+01 6.17347e+01 -9.13524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45581e+04 -1.51614e+04 -1.25727e+05 3.18237e+04 -9.39030e+04 Temperature Pressure (bar) Constr. rmsd 3.04409e+02 4.36300e+00 2.02916e-04 DD step 22180499 load imb.: force 22.1% Step Time Lambda 22180500 443610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06882e+03 1.23075e+04 2.53073e+01 8.59585e+01 -9.09744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47946e+04 -1.52660e+04 -1.25547e+05 3.08186e+04 -9.47289e+04 Temperature Pressure (bar) Constr. rmsd 2.94795e+02 -1.04749e+01 1.85258e-04 DD step 22180999 load imb.: force 19.3% Step Time Lambda 22181000 443620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11410e+03 1.24402e+04 2.53820e+01 7.87524e+01 -9.09629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52045e+04 -1.53152e+04 -1.25824e+05 3.07379e+04 -9.50863e+04 Temperature Pressure (bar) Constr. rmsd 2.94023e+02 -2.65354e+01 1.92832e-04 DD step 22181499 load imb.: force 23.4% Step Time Lambda 22181500 443630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14009e+03 1.22100e+04 3.70243e+01 5.19934e+01 -9.16037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42979e+04 -1.53037e+04 -1.25766e+05 3.16731e+04 -9.40930e+04 Temperature Pressure (bar) Constr. rmsd 3.02969e+02 3.45423e+01 2.11352e-04 DD step 22181999 load imb.: force 17.1% Step Time Lambda 22182000 443640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01122e+03 1.22513e+04 3.25866e+01 5.83121e+01 -9.09046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50176e+04 -1.52883e+04 -1.25857e+05 3.10881e+04 -9.47689e+04 Temperature Pressure (bar) Constr. rmsd 2.97373e+02 3.45281e+01 2.00325e-04 DD step 22182499 load imb.: force 19.2% Step Time Lambda 22182500 443650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13405e+03 1.20497e+04 3.76549e+01 6.09438e+01 -9.11977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46558e+04 -1.51413e+04 -1.25712e+05 3.16486e+04 -9.40638e+04 Temperature Pressure (bar) Constr. rmsd 3.02734e+02 3.00667e+01 1.89555e-04 DD step 22182999 load imb.: force 18.6% Step Time Lambda 22183000 443660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81423e+03 1.22992e+04 2.82851e+01 8.62830e+01 -9.10569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49979e+04 -1.52216e+04 -1.26048e+05 3.12568e+04 -9.47917e+04 Temperature Pressure (bar) Constr. rmsd 2.98986e+02 3.30202e+00 1.91625e-04 DD step 22183499 load imb.: force 18.4% Step Time Lambda 22183500 443670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04221e+03 1.21754e+04 3.90226e+01 7.17405e+01 -9.11310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46554e+04 -1.51366e+04 -1.25595e+05 3.13653e+04 -9.42293e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 7.75543e+01 1.96287e-04 DD step 22183999 load imb.: force 18.8% Step Time Lambda 22184000 443680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01465e+03 1.19744e+04 2.63933e+01 5.52268e+01 -9.09190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49338e+04 -1.52042e+04 -1.25986e+05 3.13387e+04 -9.46476e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 -5.00125e+01 1.99677e-04 DD step 22184499 load imb.: force 19.7% Step Time Lambda 22184500 443690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07537e+03 1.25798e+04 2.90330e+01 6.27525e+01 -9.08656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52853e+04 -1.55957e+04 -1.26000e+05 3.16769e+04 -9.43227e+04 Temperature Pressure (bar) Constr. rmsd 3.03005e+02 -1.90028e+01 1.98685e-04 DD step 22184999 load imb.: force 18.8% Step Time Lambda 22185000 443700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00868e+03 1.23473e+04 1.81268e+01 6.60685e+01 -9.10773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49020e+04 -1.53808e+04 -1.25920e+05 3.10566e+04 -9.48632e+04 Temperature Pressure (bar) Constr. rmsd 2.97072e+02 5.47456e+01 1.91701e-04 DD step 22185499 load imb.: force 18.4% Step Time Lambda 22185500 443710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11365e+03 1.23181e+04 5.96250e+01 4.94027e+01 -9.08395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51744e+04 -1.54218e+04 -1.25895e+05 3.16109e+04 -9.42840e+04 Temperature Pressure (bar) Constr. rmsd 3.02373e+02 5.27929e+01 1.89088e-04 DD step 22185999 load imb.: force 22.0% Step Time Lambda 22186000 443720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98462e+03 1.22000e+04 2.53145e+01 9.17375e+01 -9.12497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48665e+04 -1.53378e+04 -1.26152e+05 3.11894e+04 -9.49630e+04 Temperature Pressure (bar) Constr. rmsd 2.98342e+02 2.98490e+01 1.99315e-04 DD step 22186499 load imb.: force 19.7% Step Time Lambda 22186500 443730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07234e+03 1.24708e+04 3.75617e+01 5.14804e+01 -9.14898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47549e+04 -1.52820e+04 -1.25895e+05 3.13461e+04 -9.45485e+04 Temperature Pressure (bar) Constr. rmsd 2.99841e+02 -2.34263e+01 1.91017e-04 DD step 22186999 load imb.: force 20.0% Step Time Lambda 22187000 443740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17822e+03 1.23111e+04 3.83260e+01 4.73138e+01 -9.19057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50402e+04 -1.53364e+04 -1.26707e+05 3.07316e+04 -9.59758e+04 Temperature Pressure (bar) Constr. rmsd 2.93963e+02 6.39264e+00 1.95461e-04 DD step 22187499 load imb.: force 23.3% Step Time Lambda 22187500 443750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95423e+03 1.20985e+04 2.09110e+01 6.73064e+01 -9.13185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50630e+04 -1.50566e+04 -1.26297e+05 3.13502e+04 -9.49470e+04 Temperature Pressure (bar) Constr. rmsd 2.99880e+02 -4.71394e+01 1.90144e-04 DD step 22187999 load imb.: force 24.9% Step Time Lambda 22188000 443760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15972e+03 1.24002e+04 2.94064e+01 6.10306e+01 -9.12074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55087e+04 -1.53509e+04 -1.26417e+05 3.14362e+04 -9.49804e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 -3.44044e+01 1.94259e-04 DD step 22188499 load imb.: force 19.2% Step Time Lambda 22188500 443770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00369e+03 1.23967e+04 2.93682e+01 6.24240e+01 -9.10472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50905e+04 -1.53555e+04 -1.26001e+05 3.23267e+04 -9.36743e+04 Temperature Pressure (bar) Constr. rmsd 3.09221e+02 1.86894e+01 1.90782e-04 DD step 22188999 load imb.: force 18.1% Step Time Lambda 22189000 443780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23228e+03 1.23397e+04 2.63687e+01 8.65909e+01 -9.11396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48805e+04 -1.54252e+04 -1.25760e+05 3.15529e+04 -9.42074e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 5.32702e+01 1.93891e-04 DD step 22189499 load imb.: force 21.9% Step Time Lambda 22189500 443790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05806e+03 1.22848e+04 4.52840e+01 7.31557e+01 -9.11425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50249e+04 -1.53939e+04 -1.26100e+05 3.17900e+04 -9.43100e+04 Temperature Pressure (bar) Constr. rmsd 3.04087e+02 -5.43273e+01 2.05515e-04 DD step 22189999 load imb.: force 22.4% Step Time Lambda 22190000 443800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07926e+03 1.19721e+04 4.77909e+01 6.11135e+01 -9.09349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46733e+04 -1.50504e+04 -1.25498e+05 3.12131e+04 -9.42853e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 2.08970e+01 1.99773e-04 DD step 22190499 load imb.: force 19.1% Step Time Lambda 22190500 443810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01083e+03 1.22175e+04 3.66391e+01 6.81055e+01 -9.13250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51371e+04 -1.52903e+04 -1.26419e+05 3.17064e+04 -9.47129e+04 Temperature Pressure (bar) Constr. rmsd 3.03288e+02 4.64482e+01 1.92447e-04 DD step 22190999 load imb.: force 22.3% Step Time Lambda 22191000 443820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16397e+03 1.22479e+04 3.85599e+01 6.30406e+01 -9.05631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47671e+04 -1.52435e+04 -1.25060e+05 3.14621e+04 -9.35981e+04 Temperature Pressure (bar) Constr. rmsd 3.00951e+02 1.00101e+02 1.97744e-04 DD step 22191499 load imb.: force 23.0% Step Time Lambda 22191500 443830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96431e+03 1.20546e+04 5.48810e+01 8.28598e+01 -9.09668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45837e+04 -1.52958e+04 -1.25690e+05 3.13133e+04 -9.43763e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 2.00848e+01 2.05967e-04 DD step 22191999 load imb.: force 18.0% Step Time Lambda 22192000 443840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09731e+03 1.21169e+04 3.02681e+01 6.55077e+01 -9.07023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49869e+04 -1.51327e+04 -1.25512e+05 3.09847e+04 -9.45273e+04 Temperature Pressure (bar) Constr. rmsd 2.96383e+02 1.14571e+02 1.93239e-04 DD step 22192499 load imb.: force 18.4% Step Time Lambda 22192500 443850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03213e+03 1.20329e+04 2.25811e+01 6.90425e+01 -9.17166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53324e+04 -1.52239e+04 -1.27116e+05 3.15595e+04 -9.55567e+04 Temperature Pressure (bar) Constr. rmsd 3.01882e+02 2.27897e+01 1.91550e-04 DD step 22192999 load imb.: force 17.4% Step Time Lambda 22193000 443860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99424e+03 1.23896e+04 4.55632e+01 1.09107e+02 -9.11382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54721e+04 -1.52701e+04 -1.26342e+05 3.12139e+04 -9.51280e+04 Temperature Pressure (bar) Constr. rmsd 2.98576e+02 2.95156e+01 1.95349e-04 DD step 22193499 load imb.: force 16.7% Step Time Lambda 22193500 443870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15779e+03 1.22644e+04 4.27929e+01 6.43635e+01 -9.10267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51363e+04 -1.53014e+04 -1.25935e+05 3.10035e+04 -9.49315e+04 Temperature Pressure (bar) Constr. rmsd 2.96564e+02 3.98505e+01 1.88030e-04 DD step 22193999 load imb.: force 19.0% Step Time Lambda 22194000 443880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01367e+03 1.22781e+04 2.40089e+01 5.69311e+01 -9.10816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43061e+04 -1.51765e+04 -1.25192e+05 3.18695e+04 -9.33221e+04 Temperature Pressure (bar) Constr. rmsd 3.04847e+02 1.92645e+01 2.05733e-04 DD step 22194499 load imb.: force 16.9% Step Time Lambda 22194500 443890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93340e+03 1.20984e+04 3.74336e+01 6.99429e+01 -9.13108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44332e+04 -1.50767e+04 -1.25681e+05 3.14372e+04 -9.42442e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 -1.90392e+01 2.18180e-04 DD step 22194999 load imb.: force 19.9% Step Time Lambda 22195000 443900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99779e+03 1.24119e+04 2.38649e+01 5.58517e+01 -9.11968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48928e+04 -1.52372e+04 -1.25837e+05 3.13511e+04 -9.44864e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 1.08777e+02 2.05352e-04 DD step 22195499 load imb.: force 19.8% Step Time Lambda 22195500 443910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11607e+03 1.22512e+04 3.11780e+01 6.81768e+01 -9.14940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47137e+04 -1.52569e+04 -1.25998e+05 3.19294e+04 -9.40686e+04 Temperature Pressure (bar) Constr. rmsd 3.05421e+02 -5.93035e+01 2.10080e-04 DD step 22195999 load imb.: force 20.1% Step Time Lambda 22196000 443920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14986e+03 1.23264e+04 3.27775e+01 5.34771e+01 -9.06952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54648e+04 -1.53233e+04 -1.25921e+05 3.09110e+04 -9.50098e+04 Temperature Pressure (bar) Constr. rmsd 2.95679e+02 1.00700e+02 1.93171e-04 DD step 22196499 load imb.: force 22.9% Step Time Lambda 22196500 443930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97614e+03 1.23362e+04 1.99437e+01 5.36088e+01 -9.12320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49004e+04 -1.53247e+04 -1.26071e+05 3.15842e+04 -9.44870e+04 Temperature Pressure (bar) Constr. rmsd 3.02118e+02 3.39558e+01 1.98471e-04 DD step 22196999 load imb.: force 18.5% Step Time Lambda 22197000 443940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13746e+03 1.21628e+04 2.28887e+01 7.26220e+01 -9.10521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46261e+04 -1.52947e+04 -1.25577e+05 3.12146e+04 -9.43626e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 -2.25179e+01 1.91013e-04 DD step 22197499 load imb.: force 22.7% Step Time Lambda 22197500 443950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10914e+03 1.22826e+04 2.51081e+01 7.22096e+01 -9.09379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47867e+04 -1.52858e+04 -1.25521e+05 3.05170e+04 -9.50043e+04 Temperature Pressure (bar) Constr. rmsd 2.91910e+02 -1.92058e+00 1.93536e-04 DD step 22197999 load imb.: force 19.3% Step Time Lambda 22198000 443960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82523e+03 1.22633e+04 2.68360e+01 5.47112e+01 -9.08365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46954e+04 -1.52329e+04 -1.25595e+05 3.13043e+04 -9.42904e+04 Temperature Pressure (bar) Constr. rmsd 2.99441e+02 2.38374e+01 1.99394e-04 DD step 22198499 load imb.: force 18.7% Step Time Lambda 22198500 443970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27832e+03 1.23879e+04 1.97958e+01 5.55855e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48830e+04 -1.53321e+04 -1.25731e+05 3.14848e+04 -9.42459e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 -1.12565e+02 1.93553e-04 DD step 22198999 load imb.: force 17.2% Step Time Lambda 22199000 443980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03807e+03 1.20387e+04 2.15686e+01 7.36366e+01 -9.12732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48679e+04 -1.50908e+04 -1.26060e+05 3.18513e+04 -9.42086e+04 Temperature Pressure (bar) Constr. rmsd 3.04673e+02 -5.43401e+01 1.97130e-04 DD step 22199499 load imb.: force 18.3% Step Time Lambda 22199500 443990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16376e+03 1.25540e+04 2.47838e+01 4.95929e+01 -9.16255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52417e+04 -1.54570e+04 -1.26532e+05 3.12096e+04 -9.53225e+04 Temperature Pressure (bar) Constr. rmsd 2.98535e+02 -2.60698e+01 1.95113e-04 DD step 22199999 load imb.: force 21.4% Step Time Lambda 22200000 444000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10819e+03 1.20786e+04 2.51011e+01 5.52919e+01 -9.15856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43906e+04 -1.52245e+04 -1.25934e+05 3.14091e+04 -9.45244e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 -6.73398e+01 2.03661e-04 DD step 22200499 load imb.: force 22.2% Step Time Lambda 22200500 444010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90974e+03 1.23510e+04 3.89162e+01 4.92641e+01 -9.02178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52707e+04 -1.51349e+04 -1.25275e+05 3.07793e+04 -9.44952e+04 Temperature Pressure (bar) Constr. rmsd 2.94419e+02 5.33041e+01 1.91614e-04 DD step 22200999 load imb.: force 19.0% Step Time Lambda 22201000 444020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98459e+03 1.22736e+04 3.01579e+01 6.92269e+01 -9.11669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41698e+04 -1.51210e+04 -1.25100e+05 3.11790e+04 -9.39212e+04 Temperature Pressure (bar) Constr. rmsd 2.98242e+02 -4.54347e+00 1.93985e-04 DD step 22201499 load imb.: force 18.8% Step Time Lambda 22201500 444030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99127e+03 1.20410e+04 4.02781e+01 5.76619e+01 -9.09170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43133e+04 -1.50824e+04 -1.25182e+05 3.15304e+04 -9.36520e+04 Temperature Pressure (bar) Constr. rmsd 3.01604e+02 -1.31911e+02 1.95914e-04 DD step 22201999 load imb.: force 18.8% Step Time Lambda 22202000 444040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20064e+03 1.22415e+04 2.30287e+01 5.85240e+01 -9.19646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47139e+04 -1.54103e+04 -1.26565e+05 3.18529e+04 -9.47122e+04 Temperature Pressure (bar) Constr. rmsd 3.04689e+02 1.14861e+00 2.07981e-04 DD step 22202499 load imb.: force 17.9% Step Time Lambda 22202500 444050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04903e+03 1.23023e+04 1.57131e+01 5.30115e+01 -9.12095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54016e+04 -1.53514e+04 -1.26542e+05 3.15228e+04 -9.50197e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 5.67185e+01 1.95640e-04 DD step 22202999 load imb.: force 20.7% Step Time Lambda 22203000 444060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11349e+03 1.21497e+04 2.72153e+01 7.78040e+01 -9.04087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47080e+04 -1.51440e+04 -1.24892e+05 3.10958e+04 -9.37966e+04 Temperature Pressure (bar) Constr. rmsd 2.97447e+02 -4.02867e+01 1.89778e-04 DD step 22203499 load imb.: force 18.1% Step Time Lambda 22203500 444070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99618e+03 1.24028e+04 2.13167e+01 6.56857e+01 -9.15484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47765e+04 -1.53228e+04 -1.26162e+05 3.11385e+04 -9.50232e+04 Temperature Pressure (bar) Constr. rmsd 2.97855e+02 5.11495e+01 1.94130e-04 DD step 22203999 load imb.: force 22.4% Step Time Lambda 22204000 444080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95210e+03 1.22528e+04 2.06578e+01 6.35172e+01 -9.12782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46136e+04 -1.52716e+04 -1.25874e+05 3.14245e+04 -9.44499e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 2.87500e+01 1.92306e-04 DD step 22204499 load imb.: force 19.8% Step Time Lambda 22204500 444090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07450e+03 1.23970e+04 3.36035e+01 5.08844e+01 -9.12918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50466e+04 -1.54183e+04 -1.26201e+05 3.11131e+04 -9.50876e+04 Temperature Pressure (bar) Constr. rmsd 2.97612e+02 3.94752e+01 1.81187e-04 DD step 22204999 load imb.: force 16.8% Step Time Lambda 22205000 444100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15181e+03 1.22583e+04 2.53050e+01 6.71092e+01 -9.09237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48843e+04 -1.52640e+04 -1.25569e+05 3.17479e+04 -9.38216e+04 Temperature Pressure (bar) Constr. rmsd 3.03684e+02 8.58205e+01 2.03088e-04 DD step 22205499 load imb.: force 19.7% Step Time Lambda 22205500 444110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05672e+03 1.20952e+04 2.00503e+01 4.10666e+01 -9.12461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44437e+04 -1.51074e+04 -1.25584e+05 3.08948e+04 -9.46894e+04 Temperature Pressure (bar) Constr. rmsd 2.95524e+02 -9.33304e+00 1.91607e-04 DD step 22205999 load imb.: force 20.5% Step Time Lambda 22206000 444120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01056e+03 1.22418e+04 3.00195e+01 7.31311e+01 -9.14947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46693e+04 -1.51211e+04 -1.25930e+05 3.15652e+04 -9.43645e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 -3.82352e+01 1.96561e-04 DD step 22206499 load imb.: force 18.9% Step Time Lambda 22206500 444130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88939e+03 1.20884e+04 2.96051e+01 4.90028e+01 -9.09247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51873e+04 -1.53570e+04 -1.26412e+05 3.17824e+04 -9.46301e+04 Temperature Pressure (bar) Constr. rmsd 3.04014e+02 2.85003e+01 2.02543e-04 DD step 22206999 load imb.: force 19.1% Step Time Lambda 22207000 444140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00694e+03 1.22749e+04 2.85366e+01 5.25594e+01 -9.08325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48810e+04 -1.52846e+04 -1.25635e+05 3.15964e+04 -9.40388e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 5.33791e+01 1.96708e-04 DD step 22207499 load imb.: force 20.9% Step Time Lambda 22207500 444150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05577e+03 1.21769e+04 2.77441e+01 4.39346e+01 -9.13335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44087e+04 -1.51875e+04 -1.25625e+05 3.15459e+04 -9.40795e+04 Temperature Pressure (bar) Constr. rmsd 3.01752e+02 -7.43714e+00 1.98408e-04 DD step 22207999 load imb.: force 18.8% Step Time Lambda 22208000 444160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14439e+03 1.23594e+04 1.73241e+01 5.30641e+01 -9.08652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50703e+04 -1.53614e+04 -1.25723e+05 3.12989e+04 -9.44240e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 -1.35744e+01 2.01439e-04 DD step 22208499 load imb.: force 21.1% Step Time Lambda 22208500 444170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04579e+03 1.21575e+04 2.50636e+01 7.35972e+01 -9.16368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49651e+04 -1.52415e+04 -1.26541e+05 3.13240e+04 -9.52175e+04 Temperature Pressure (bar) Constr. rmsd 2.99629e+02 5.28905e+01 1.92161e-04 DD step 22208999 load imb.: force 18.7% Step Time Lambda 22209000 444180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16161e+03 1.21205e+04 1.74940e+01 8.24522e+01 -9.08312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44310e+04 -1.51795e+04 -1.25060e+05 3.15086e+04 -9.35509e+04 Temperature Pressure (bar) Constr. rmsd 3.01396e+02 -2.61493e+01 1.94073e-04 DD step 22209499 load imb.: force 22.8% Step Time Lambda 22209500 444190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03057e+03 1.21301e+04 3.78970e+01 4.54886e+01 -9.07631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47133e+04 -1.52122e+04 -1.25445e+05 3.13950e+04 -9.40496e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 8.45644e+01 1.86267e-04 DD step 22209999 load imb.: force 20.1% Step Time Lambda 22210000 444200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03704e+03 1.20171e+04 3.29299e+01 5.89455e+01 -9.08395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49778e+04 -1.53054e+04 -1.25977e+05 3.16363e+04 -9.43403e+04 Temperature Pressure (bar) Constr. rmsd 3.02617e+02 4.93826e+01 2.02640e-04 DD step 22210499 load imb.: force 19.7% Step Time Lambda 22210500 444210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21006e+03 1.22830e+04 2.19686e+01 6.41061e+01 -9.15183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49248e+04 -1.52074e+04 -1.26071e+05 3.15611e+04 -9.45102e+04 Temperature Pressure (bar) Constr. rmsd 3.01897e+02 1.16175e+02 2.06096e-04 DD step 22210999 load imb.: force 24.5% Step Time Lambda 22211000 444220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16235e+03 1.23139e+04 2.97101e+01 6.11944e+01 -9.14127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52688e+04 -1.52551e+04 -1.26369e+05 3.12852e+04 -9.50843e+04 Temperature Pressure (bar) Constr. rmsd 2.99258e+02 -3.24734e+01 1.85426e-04 DD step 22211499 load imb.: force 18.8% Step Time Lambda 22211500 444230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18383e+03 1.21604e+04 2.60191e+01 5.75922e+01 -9.12080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47278e+04 -1.51439e+04 -1.25652e+05 3.13836e+04 -9.42682e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 4.80726e+00 2.04569e-04 DD step 22211999 load imb.: force 20.1% Step Time Lambda 22212000 444240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14078e+03 1.22289e+04 2.34818e+01 5.69109e+01 -9.18445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41986e+04 -1.52434e+04 -1.25836e+05 3.17670e+04 -9.40694e+04 Temperature Pressure (bar) Constr. rmsd 3.03867e+02 5.29837e+01 1.97361e-04 DD step 22212499 load imb.: force 17.4% Step Time Lambda 22212500 444250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91978e+03 1.21027e+04 3.47443e+01 8.18965e+01 -9.13375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44715e+04 -1.51545e+04 -1.25824e+05 3.16517e+04 -9.41728e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 -2.56507e+01 2.01784e-04 DD step 22212999 load imb.: force 20.6% Step Time Lambda 22213000 444260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87290e+03 1.21798e+04 3.78532e+01 5.01544e+01 -9.10622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49616e+04 -1.53537e+04 -1.26237e+05 3.12816e+04 -9.49553e+04 Temperature Pressure (bar) Constr. rmsd 2.99223e+02 4.86431e+01 2.02005e-04 DD step 22213499 load imb.: force 19.5% Step Time Lambda 22213500 444270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96841e+03 1.19323e+04 2.77910e+01 6.45309e+01 -9.17187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42422e+04 -1.51421e+04 -1.26110e+05 3.18832e+04 -9.42268e+04 Temperature Pressure (bar) Constr. rmsd 3.04978e+02 -1.32214e+01 1.92938e-04 DD step 22213999 load imb.: force 19.8% Step Time Lambda 22214000 444280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10375e+03 1.23054e+04 1.58409e+01 6.28360e+01 -9.10585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48464e+04 -1.53679e+04 -1.25785e+05 3.14732e+04 -9.43117e+04 Temperature Pressure (bar) Constr. rmsd 3.01056e+02 -7.42543e+00 1.95549e-04 DD step 22214499 load imb.: force 16.5% Step Time Lambda 22214500 444290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22242e+03 1.23762e+04 4.45080e+01 7.08114e+01 -9.09257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46478e+04 -1.54339e+04 -1.25293e+05 3.21110e+04 -9.31824e+04 Temperature Pressure (bar) Constr. rmsd 3.07158e+02 -7.51880e+01 1.98442e-04 DD step 22214999 load imb.: force 16.9% Step Time Lambda 22215000 444300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98042e+03 1.21960e+04 3.85702e+01 3.83914e+01 -9.11169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49125e+04 -1.52294e+04 -1.26005e+05 3.13469e+04 -9.46584e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 -6.51517e+01 2.02142e-04 DD step 22215499 load imb.: force 18.8% Step Time Lambda 22215500 444310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03044e+03 1.21913e+04 1.66795e+01 5.52318e+01 -9.16318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45907e+04 -1.52995e+04 -1.26228e+05 3.11478e+04 -9.50805e+04 Temperature Pressure (bar) Constr. rmsd 2.97944e+02 1.10866e+01 2.03981e-04 DD step 22215999 load imb.: force 17.8% Step Time Lambda 22216000 444320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83940e+03 1.21298e+04 4.22832e+01 5.91966e+01 -9.11134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46774e+04 -1.51236e+04 -1.25844e+05 3.11463e+04 -9.46975e+04 Temperature Pressure (bar) Constr. rmsd 2.97929e+02 -3.57614e+01 1.97023e-04 DD step 22216499 load imb.: force 19.7% Step Time Lambda 22216500 444330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21475e+03 1.21577e+04 3.68035e+01 9.24871e+01 -9.14267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45055e+04 -1.51114e+04 -1.25542e+05 3.13472e+04 -9.41948e+04 Temperature Pressure (bar) Constr. rmsd 2.99851e+02 -6.29564e+01 1.96447e-04 DD step 22216999 load imb.: force 18.5% Step Time Lambda 22217000 444340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11852e+03 1.22744e+04 3.30948e+01 5.72215e+01 -9.12618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47803e+04 -1.52988e+04 -1.25858e+05 3.16254e+04 -9.42323e+04 Temperature Pressure (bar) Constr. rmsd 3.02513e+02 -2.36992e+01 1.84368e-04 DD step 22217499 load imb.: force 20.1% Step Time Lambda 22217500 444350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10882e+03 1.22641e+04 3.54604e+01 6.81403e+01 -9.11011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55479e+04 -1.53604e+04 -1.26533e+05 3.13165e+04 -9.52165e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 4.55485e+01 1.88916e-04 DD step 22217999 load imb.: force 19.7% Step Time Lambda 22218000 444360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81233e+03 1.23829e+04 3.71167e+01 6.20403e+01 -9.10598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51840e+04 -1.52377e+04 -1.26187e+05 3.14224e+04 -9.47646e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -2.04682e+01 1.96749e-04 DD step 22218499 load imb.: force 20.7% Step Time Lambda 22218500 444370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92359e+03 1.19943e+04 2.88099e+01 6.15144e+01 -9.12132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45428e+04 -1.51102e+04 -1.25858e+05 3.19982e+04 -9.38598e+04 Temperature Pressure (bar) Constr. rmsd 3.06079e+02 -1.91018e+01 1.99092e-04 DD step 22218999 load imb.: force 19.6% Step Time Lambda 22219000 444380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95852e+03 1.19824e+04 2.79831e+01 9.63216e+01 -9.13202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38038e+04 -1.50214e+04 -1.25080e+05 3.14055e+04 -9.36747e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 1.66573e+00 1.91954e-04 DD step 22219499 load imb.: force 20.5% Step Time Lambda 22219500 444390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03570e+03 1.22094e+04 3.53331e+01 9.21074e+01 -9.16033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45142e+04 -1.51225e+04 -1.25868e+05 3.13028e+04 -9.45648e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 -9.51555e+01 1.94175e-04 DD step 22219999 load imb.: force 20.4% Step Time Lambda 22220000 444400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14143e+03 1.20737e+04 3.84500e+01 6.97333e+01 -9.12528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44646e+04 -1.52913e+04 -1.25685e+05 3.11769e+04 -9.45085e+04 Temperature Pressure (bar) Constr. rmsd 2.98222e+02 -1.85275e+01 1.95264e-04 DD step 22220499 load imb.: force 19.5% Step Time Lambda 22220500 444410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20298e+03 1.21198e+04 3.07407e+01 7.70757e+01 -9.13961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47019e+04 -1.51532e+04 -1.25821e+05 3.12084e+04 -9.46122e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 -8.58787e+01 1.89597e-04 DD step 22220999 load imb.: force 16.3% Step Time Lambda 22221000 444420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91437e+03 1.23934e+04 2.16238e+01 5.84699e+01 -9.09566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46731e+04 -1.51092e+04 -1.25351e+05 3.18702e+04 -9.34809e+04 Temperature Pressure (bar) Constr. rmsd 3.04854e+02 -1.22097e+02 1.97871e-04 DD step 22221499 load imb.: force 20.9% Step Time Lambda 22221500 444430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22064e+03 1.21955e+04 3.87286e+01 7.08813e+01 -9.17681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46180e+04 -1.50084e+04 -1.25869e+05 3.16401e+04 -9.42288e+04 Temperature Pressure (bar) Constr. rmsd 3.02652e+02 8.04648e+00 2.00167e-04 DD step 22221999 load imb.: force 21.4% Step Time Lambda 22222000 444440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04992e+03 1.20434e+04 4.37131e+01 6.70847e+01 -9.15230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42448e+04 -1.50407e+04 -1.25604e+05 3.12421e+04 -9.43621e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 -2.15574e+01 1.99675e-04 DD step 22222499 load imb.: force 20.7% Step Time Lambda 22222500 444450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02859e+03 1.21652e+04 2.55120e+01 5.77768e+01 -9.10965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47458e+04 -1.52790e+04 -1.25844e+05 3.15805e+04 -9.42637e+04 Temperature Pressure (bar) Constr. rmsd 3.02083e+02 -2.40849e+01 1.99904e-04 DD step 22222999 load imb.: force 22.5% Step Time Lambda 22223000 444460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02902e+03 1.23025e+04 2.96392e+01 5.57661e+01 -9.14331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51426e+04 -1.52552e+04 -1.26414e+05 3.13844e+04 -9.50296e+04 Temperature Pressure (bar) Constr. rmsd 3.00207e+02 1.29957e+01 1.93120e-04 DD step 22223499 load imb.: force 19.0% Step Time Lambda 22223500 444470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05415e+03 1.20873e+04 3.12591e+01 5.21141e+01 -9.11841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42426e+04 -1.51793e+04 -1.25381e+05 3.14614e+04 -9.39198e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 -8.73406e+01 1.95404e-04 DD step 22223999 load imb.: force 19.9% Step Time Lambda 22224000 444480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12205e+03 1.21377e+04 1.71437e+01 4.95377e+01 -9.09308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48838e+04 -1.52769e+04 -1.25765e+05 3.14927e+04 -9.42723e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 5.59142e+01 1.92138e-04 DD step 22224499 load imb.: force 16.2% Step Time Lambda 22224500 444490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95297e+03 1.21688e+04 3.63415e+01 5.73888e+01 -9.16132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43226e+04 -1.51211e+04 -1.25841e+05 3.16285e+04 -9.42129e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 -5.84945e+01 2.00699e-04 DD step 22224999 load imb.: force 16.9% Step Time Lambda 22225000 444500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81508e+03 1.20083e+04 3.29402e+01 5.96012e+01 -9.15943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37103e+04 -1.49733e+04 -1.25362e+05 3.15706e+04 -9.37913e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 -8.07948e+01 1.94455e-04 DD step 22225499 load imb.: force 18.8% Step Time Lambda 22225500 444510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18483e+03 1.22576e+04 1.76207e+01 4.50894e+01 -9.11341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47432e+04 -1.53360e+04 -1.25708e+05 3.12789e+04 -9.44292e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 8.62694e+00 1.96429e-04 DD step 22225999 load imb.: force 22.1% Step Time Lambda 22226000 444520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07666e+03 1.22940e+04 1.63023e+01 6.78566e+01 -9.11506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46742e+04 -1.53080e+04 -1.25678e+05 3.12910e+04 -9.43870e+04 Temperature Pressure (bar) Constr. rmsd 2.99314e+02 5.30974e+01 1.87863e-04 DD step 22226499 load imb.: force 18.9% Step Time Lambda 22226500 444530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98237e+03 1.20884e+04 1.87850e+01 5.20790e+01 -9.15094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45795e+04 -1.52076e+04 -1.26155e+05 3.19347e+04 -9.42202e+04 Temperature Pressure (bar) Constr. rmsd 3.05471e+02 -2.91712e+01 1.98728e-04 DD step 22226999 load imb.: force 20.3% Step Time Lambda 22227000 444540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86328e+03 1.22962e+04 2.09222e+01 5.85277e+01 -9.12556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48785e+04 -1.51660e+04 -1.26061e+05 3.10970e+04 -9.49642e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 -7.70768e+01 1.99115e-04 DD step 22227499 load imb.: force 17.5% Step Time Lambda 22227500 444550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18187e+03 1.22917e+04 2.29546e+01 5.50479e+01 -9.08824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44517e+04 -1.52163e+04 -1.24999e+05 3.10915e+04 -9.39073e+04 Temperature Pressure (bar) Constr. rmsd 2.97406e+02 1.21235e+01 1.95614e-04 DD step 22227999 load imb.: force 19.7% Step Time Lambda 22228000 444560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22184e+03 1.23896e+04 2.62991e+01 6.63349e+01 -9.11191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56169e+04 -1.53894e+04 -1.26421e+05 3.16216e+04 -9.47996e+04 Temperature Pressure (bar) Constr. rmsd 3.02476e+02 -1.49681e+01 2.10996e-04 DD step 22228499 load imb.: force 20.4% Step Time Lambda 22228500 444570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03068e+03 1.21257e+04 1.86015e+01 5.08714e+01 -9.10114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52782e+04 -1.52067e+04 -1.26270e+05 3.13353e+04 -9.49352e+04 Temperature Pressure (bar) Constr. rmsd 2.99737e+02 5.57553e+01 1.98130e-04 DD step 22228999 load imb.: force 19.8% Step Time Lambda 22229000 444580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00190e+03 1.23816e+04 3.32756e+01 4.86391e+01 -9.12299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44601e+04 -1.52952e+04 -1.25520e+05 3.09778e+04 -9.45419e+04 Temperature Pressure (bar) Constr. rmsd 2.96318e+02 -4.87459e+01 1.89481e-04 DD step 22229499 load imb.: force 17.2% Step Time Lambda 22229500 444590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04328e+03 1.20239e+04 2.70163e+01 5.95181e+01 -9.07183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43326e+04 -1.52318e+04 -1.25129e+05 3.17602e+04 -9.33688e+04 Temperature Pressure (bar) Constr. rmsd 3.03802e+02 -4.35563e+01 1.98605e-04 DD step 22229999 load imb.: force 22.5% Step Time Lambda 22230000 444600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83233e+03 1.21250e+04 3.53978e+01 5.67787e+01 -9.02402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41679e+04 -1.50812e+04 -1.24440e+05 3.11154e+04 -9.33244e+04 Temperature Pressure (bar) Constr. rmsd 2.97634e+02 2.49335e+01 1.99541e-04 DD step 22230499 load imb.: force 18.3% Step Time Lambda 22230500 444610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13044e+03 1.23317e+04 4.14017e+01 6.31099e+01 -9.09960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53201e+04 -1.53243e+04 -1.26074e+05 3.18405e+04 -9.42331e+04 Temperature Pressure (bar) Constr. rmsd 3.04570e+02 7.79545e+01 2.06935e-04 DD step 22230999 load imb.: force 21.0% Step Time Lambda 22231000 444620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24909e+03 1.22240e+04 3.05443e+01 7.55121e+01 -9.16029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46969e+04 -1.52983e+04 -1.26019e+05 3.12045e+04 -9.48145e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 3.86539e-01 1.99941e-04 DD step 22231499 load imb.: force 17.5% Step Time Lambda 22231500 444630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17771e+03 1.21576e+04 3.77764e+01 7.04881e+01 -9.10455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47956e+04 -1.52391e+04 -1.25637e+05 3.14686e+04 -9.41681e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 -1.89867e+01 1.92865e-04 DD step 22231999 load imb.: force 18.6% Step Time Lambda 22232000 444640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01892e+03 1.20908e+04 5.02066e+01 6.25783e+01 -9.03682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46036e+04 -1.52311e+04 -1.24980e+05 3.13315e+04 -9.36489e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 1.55501e+01 1.97466e-04 DD step 22232499 load imb.: force 19.3% Step Time Lambda 22232500 444650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15983e+03 1.21444e+04 3.66882e+01 7.73899e+01 -9.11518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43072e+04 -1.51794e+04 -1.25220e+05 3.13640e+04 -9.38560e+04 Temperature Pressure (bar) Constr. rmsd 3.00012e+02 -3.72758e+00 1.97416e-04 DD step 22232999 load imb.: force 18.3% Step Time Lambda 22233000 444660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09796e+03 1.23205e+04 3.46661e+01 5.66857e+01 -9.18192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45554e+04 -1.53986e+04 -1.26263e+05 3.10114e+04 -9.52520e+04 Temperature Pressure (bar) Constr. rmsd 2.96639e+02 -6.84446e+01 1.88338e-04 DD step 22233499 load imb.: force 19.7% Step Time Lambda 22233500 444670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22313e+03 1.19508e+04 3.01404e+01 7.76026e+01 -9.13443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44563e+04 -1.53316e+04 -1.25851e+05 3.14467e+04 -9.44038e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 1.04550e+02 1.89169e-04 DD step 22233999 load imb.: force 18.1% Step Time Lambda 22234000 444680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14003e+03 1.22696e+04 3.81688e+01 7.30860e+01 -9.16751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44134e+04 -1.53479e+04 -1.25916e+05 3.17956e+04 -9.41200e+04 Temperature Pressure (bar) Constr. rmsd 3.04140e+02 -5.65256e+01 2.14370e-04 DD step 22234499 load imb.: force 18.7% Step Time Lambda 22234500 444690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93762e+03 1.21372e+04 3.44737e+01 3.98548e+01 -9.09860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43566e+04 -1.51654e+04 -1.25359e+05 3.10173e+04 -9.43416e+04 Temperature Pressure (bar) Constr. rmsd 2.96695e+02 7.53441e+01 1.99933e-04 DD step 22234999 load imb.: force 18.0% Step Time Lambda 22235000 444700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98293e+03 1.20934e+04 2.55301e+01 4.54522e+01 -9.13964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43793e+04 -1.51285e+04 -1.25757e+05 3.12912e+04 -9.44657e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 5.10603e+01 2.00813e-04 DD step 22235499 load imb.: force 21.3% Step Time Lambda 22235500 444710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21233e+03 1.21902e+04 3.08651e+01 6.46610e+01 -9.11708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45259e+04 -1.52856e+04 -1.25484e+05 3.10146e+04 -9.44697e+04 Temperature Pressure (bar) Constr. rmsd 2.96670e+02 5.16834e+01 1.82162e-04 DD step 22235999 load imb.: force 19.7% Step Time Lambda 22236000 444720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16778e+03 1.21004e+04 3.00442e+01 8.21348e+01 -9.15458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51056e+04 -1.52347e+04 -1.26506e+05 3.13520e+04 -9.51537e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 3.79102e+01 1.93011e-04 DD step 22236499 load imb.: force 22.9% Step Time Lambda 22236500 444730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09175e+03 1.22893e+04 3.97654e+01 6.49988e+01 -9.11329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51391e+04 -1.53867e+04 -1.26173e+05 3.14563e+04 -9.47165e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 2.83358e+01 1.93014e-04 DD step 22236999 load imb.: force 19.7% Step Time Lambda 22237000 444740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82251e+03 1.23529e+04 3.89517e+01 8.25263e+01 -9.09353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56738e+04 -1.53527e+04 -1.26665e+05 3.07361e+04 -9.59288e+04 Temperature Pressure (bar) Constr. rmsd 2.94006e+02 1.59452e+01 1.97461e-04 DD step 22237499 load imb.: force 18.8% Step Time Lambda 22237500 444750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02636e+03 1.20663e+04 4.98611e+01 8.58974e+01 -9.10595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41551e+04 -1.53098e+04 -1.25296e+05 3.18489e+04 -9.34470e+04 Temperature Pressure (bar) Constr. rmsd 3.04650e+02 3.99812e+01 1.94617e-04 DD step 22237999 load imb.: force 23.5% Step Time Lambda 22238000 444760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09754e+03 1.22471e+04 2.22193e+01 8.34097e+01 -9.14989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49934e+04 -1.52768e+04 -1.26319e+05 3.17797e+04 -9.45392e+04 Temperature Pressure (bar) Constr. rmsd 3.03989e+02 -3.01344e+01 1.87990e-04 DD step 22238499 load imb.: force 18.8% Step Time Lambda 22238500 444770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96089e+03 1.23418e+04 2.20848e+01 6.55771e+01 -9.10068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54395e+04 -1.53687e+04 -1.26425e+05 3.14275e+04 -9.49971e+04 Temperature Pressure (bar) Constr. rmsd 3.00620e+02 2.34195e+01 2.06001e-04 DD step 22238999 load imb.: force 20.4% Step Time Lambda 22239000 444780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75422e+03 1.23061e+04 4.10119e+01 6.08985e+01 -9.12740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44695e+04 -1.51690e+04 -1.25750e+05 3.10577e+04 -9.46925e+04 Temperature Pressure (bar) Constr. rmsd 2.97082e+02 1.61242e+01 1.91152e-04 DD step 22239499 load imb.: force 17.6% Step Time Lambda 22239500 444790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87881e+03 1.23247e+04 2.90277e+01 6.58301e+01 -9.10795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54551e+04 -1.52542e+04 -1.26491e+05 3.16348e+04 -9.48557e+04 Temperature Pressure (bar) Constr. rmsd 3.02602e+02 1.08058e+02 1.89490e-04 DD step 22239999 load imb.: force 19.1% Step Time Lambda 22240000 444800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94712e+03 1.21977e+04 4.06472e+01 7.19380e+01 -9.07831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48885e+04 -1.51725e+04 -1.25587e+05 3.11515e+04 -9.44353e+04 Temperature Pressure (bar) Constr. rmsd 2.97979e+02 7.59707e+01 1.84819e-04 DD step 22240499 load imb.: force 18.4% Step Time Lambda 22240500 444810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99277e+03 1.22415e+04 2.85221e+01 4.77404e+01 -9.13847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46542e+04 -1.52734e+04 -1.26002e+05 3.14173e+04 -9.45845e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 1.07440e+01 2.04249e-04 DD step 22240999 load imb.: force 18.0% Step Time Lambda 22241000 444820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93276e+03 1.22394e+04 2.56885e+01 5.95919e+01 -9.17234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41502e+04 -1.51470e+04 -1.25763e+05 3.18600e+04 -9.39032e+04 Temperature Pressure (bar) Constr. rmsd 3.04757e+02 1.40201e+01 1.93130e-04 DD step 22241499 load imb.: force 21.4% Step Time Lambda 22241500 444830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11046e+03 1.20824e+04 3.52248e+01 5.61711e+01 -9.07044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45347e+04 -1.52261e+04 -1.25181e+05 3.12519e+04 -9.39290e+04 Temperature Pressure (bar) Constr. rmsd 2.98939e+02 9.41446e+01 1.89036e-04 DD step 22241999 load imb.: force 22.3% Step Time Lambda 22242000 444840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01589e+03 1.24042e+04 3.04649e+01 8.37875e+01 -9.10196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50646e+04 -1.53703e+04 -1.25920e+05 3.12586e+04 -9.46615e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 7.27960e+01 1.91733e-04 DD step 22242499 load imb.: force 24.0% Step Time Lambda 22242500 444850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80693e+03 1.21145e+04 2.64922e+01 5.95122e+01 -9.11670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47572e+04 -1.53515e+04 -1.26268e+05 3.09737e+04 -9.52946e+04 Temperature Pressure (bar) Constr. rmsd 2.96279e+02 3.23686e+01 1.86216e-04 DD step 22242999 load imb.: force 21.6% Step Time Lambda 22243000 444860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02689e+03 1.22302e+04 3.75818e+01 6.10510e+01 -9.10317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45041e+04 -1.52729e+04 -1.25453e+05 3.15103e+04 -9.39426e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 -4.14504e+01 2.04112e-04 DD step 22243499 load imb.: force 18.0% Step Time Lambda 22243500 444870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96290e+03 1.21929e+04 1.56241e+01 5.91368e+01 -9.10150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43054e+04 -1.51772e+04 -1.25267e+05 3.13445e+04 -9.39226e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 -1.07144e+02 1.99487e-04 DD step 22243999 load imb.: force 19.6% Step Time Lambda 22244000 444880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96960e+03 1.24346e+04 1.73831e+01 9.79590e+01 -9.10868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51408e+04 -1.52749e+04 -1.25983e+05 3.13453e+04 -9.46377e+04 Temperature Pressure (bar) Constr. rmsd 2.99833e+02 -5.85830e+01 1.95096e-04 DD step 22244499 load imb.: force 16.8% Step Time Lambda 22244500 444890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01660e+03 1.22660e+04 2.26918e+01 7.94250e+01 -9.13275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51327e+04 -1.51542e+04 -1.26230e+05 3.13993e+04 -9.48305e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 6.62696e+01 2.02871e-04 DD step 22244999 load imb.: force 18.1% Step Time Lambda 22245000 444900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95463e+03 1.21744e+04 4.03541e+01 6.54793e+01 -9.09236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54703e+04 -1.52525e+04 -1.26412e+05 3.15304e+04 -9.48812e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 -1.70328e+01 1.92836e-04 DD step 22245499 load imb.: force 19.4% Step Time Lambda 22245500 444910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07080e+03 1.24466e+04 2.66354e+01 5.46397e+01 -9.07220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46687e+04 -1.52272e+04 -1.25019e+05 3.12298e+04 -9.37894e+04 Temperature Pressure (bar) Constr. rmsd 2.98728e+02 -5.61285e+01 1.86626e-04 DD step 22245999 load imb.: force 18.0% Step Time Lambda 22246000 444920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02686e+03 1.22349e+04 3.75739e+01 6.00598e+01 -9.07663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38914e+04 -1.52041e+04 -1.24502e+05 3.06903e+04 -9.38122e+04 Temperature Pressure (bar) Constr. rmsd 2.93568e+02 -1.65866e+01 1.91377e-04 DD step 22246499 load imb.: force 20.8% Step Time Lambda 22246500 444930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95291e+03 1.22275e+04 4.61592e+01 6.24494e+01 -9.07615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46477e+04 -1.53590e+04 -1.25479e+05 3.14701e+04 -9.40090e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 -1.66179e+01 2.12984e-04 DD step 22246999 load imb.: force 20.6% Step Time Lambda 22247000 444940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11567e+03 1.22309e+04 3.09258e+01 5.49489e+01 -9.06116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50769e+04 -1.51865e+04 -1.25443e+05 3.12715e+04 -9.41710e+04 Temperature Pressure (bar) Constr. rmsd 2.99127e+02 5.64635e+01 1.93342e-04 DD step 22247499 load imb.: force 18.5% Step Time Lambda 22247500 444950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04051e+03 1.20742e+04 2.59963e+01 6.99151e+01 -9.15301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45173e+04 -1.50923e+04 -1.25929e+05 3.13734e+04 -9.45556e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 -2.63048e+01 1.92606e-04 DD step 22247999 load imb.: force 23.1% Step Time Lambda 22248000 444960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16167e+03 1.22659e+04 3.95898e+01 4.95704e+01 -9.10941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50999e+04 -1.52847e+04 -1.25962e+05 3.14344e+04 -9.45274e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 -8.26600e+01 1.87104e-04 DD step 22248499 load imb.: force 23.0% Step Time Lambda 22248500 444970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21572e+03 1.21845e+04 3.26955e+01 5.81404e+01 -9.12213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46031e+04 -1.53620e+04 -1.25695e+05 3.14922e+04 -9.42032e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 -4.78164e+01 2.02581e-04 DD step 22248999 load imb.: force 19.3% Step Time Lambda 22249000 444980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87768e+03 1.22237e+04 2.98836e+01 5.74292e+01 -9.06259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46522e+04 -1.51921e+04 -1.25282e+05 3.18747e+04 -9.34068e+04 Temperature Pressure (bar) Constr. rmsd 3.04897e+02 2.05260e+01 2.04335e-04 DD step 22249499 load imb.: force 19.4% Step Time Lambda 22249500 444990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09350e+03 1.18740e+04 2.23153e+01 7.37305e+01 -9.08914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35720e+04 -1.51354e+04 -1.24535e+05 3.14824e+04 -9.30529e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 -3.36136e+01 1.90156e-04 DD step 22249999 load imb.: force 23.5% Step Time Lambda 22250000 445000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16656e+03 1.22937e+04 2.10981e+01 4.51105e+01 -9.09226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48829e+04 -1.52962e+04 -1.25575e+05 3.10668e+04 -9.45084e+04 Temperature Pressure (bar) Constr. rmsd 2.97169e+02 2.59544e+01 2.04139e-04 DD step 22250499 load imb.: force 18.0% Step Time Lambda 22250500 445010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05545e+03 1.20547e+04 3.39241e+01 6.48109e+01 -9.07540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44790e+04 -1.53044e+04 -1.25328e+05 3.13159e+04 -9.40125e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 -1.43872e+01 2.06653e-04 DD step 22250999 load imb.: force 19.8% Step Time Lambda 22251000 445020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02590e+03 1.21016e+04 2.52796e+01 6.10637e+01 -9.07846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46653e+04 -1.51548e+04 -1.25391e+05 3.15322e+04 -9.38586e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 -6.97232e+00 1.94413e-04 DD step 22251499 load imb.: force 17.7% Step Time Lambda 22251500 445030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15538e+03 1.23252e+04 2.65079e+01 6.30040e+01 -9.14486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46581e+04 -1.54074e+04 -1.25944e+05 3.17303e+04 -9.42137e+04 Temperature Pressure (bar) Constr. rmsd 3.03516e+02 2.25514e+01 1.93484e-04 DD step 22251999 load imb.: force 21.5% Step Time Lambda 22252000 445040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93648e+03 1.21085e+04 2.63936e+01 4.89056e+01 -9.09658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47473e+04 -1.52143e+04 -1.25807e+05 3.15572e+04 -9.42499e+04 Temperature Pressure (bar) Constr. rmsd 3.01860e+02 -1.07791e+01 1.93037e-04 DD step 22252499 load imb.: force 19.8% Step Time Lambda 22252500 445050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13826e+03 1.23545e+04 1.80393e+01 6.85864e+01 -9.11922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58810e+04 -1.53703e+04 -1.26864e+05 3.19457e+04 -9.49184e+04 Temperature Pressure (bar) Constr. rmsd 3.05577e+02 7.53185e+01 2.11133e-04 DD step 22252999 load imb.: force 21.7% Step Time Lambda 22253000 445060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07951e+03 1.23574e+04 2.98380e+01 5.33339e+01 -9.13766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48684e+04 -1.53514e+04 -1.26076e+05 3.12184e+04 -9.48580e+04 Temperature Pressure (bar) Constr. rmsd 2.98619e+02 -2.64401e+01 1.90194e-04 DD step 22253499 load imb.: force 19.3% Step Time Lambda 22253500 445070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17522e+03 1.23339e+04 3.08476e+01 7.05845e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52982e+04 -1.52379e+04 -1.26210e+05 3.14614e+04 -9.47486e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 -5.09574e+01 2.07235e-04 DD step 22253999 load imb.: force 21.8% Step Time Lambda 22254000 445080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09553e+03 1.19875e+04 2.72378e+01 5.34857e+01 -9.05234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46832e+04 -1.52571e+04 -1.25300e+05 3.14861e+04 -9.38139e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 -4.58391e+01 1.79813e-04 DD step 22254499 load imb.: force 19.7% Step Time Lambda 22254500 445090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15423e+03 1.23999e+04 1.97094e+01 7.67159e+01 -9.12380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52756e+04 -1.54456e+04 -1.26309e+05 3.14662e+04 -9.48424e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 1.92269e+01 1.99885e-04 DD step 22254999 load imb.: force 18.0% Step Time Lambda 22255000 445100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06826e+03 1.23462e+04 3.59226e+01 5.13698e+01 -9.09595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45218e+04 -1.53046e+04 -1.25284e+05 3.12479e+04 -9.40363e+04 Temperature Pressure (bar) Constr. rmsd 2.98901e+02 -8.55958e+01 1.91224e-04 DD step 22255499 load imb.: force 23.7% Step Time Lambda 22255500 445110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91676e+03 1.22118e+04 3.44848e+01 6.71172e+01 -9.07733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46228e+04 -1.52386e+04 -1.25404e+05 3.13494e+04 -9.40551e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 -9.81353e+00 1.94795e-04 DD step 22255999 load imb.: force 19.2% Step Time Lambda 22256000 445120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02561e+03 1.19530e+04 3.91003e+01 6.84490e+01 -9.15099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42548e+04 -1.50704e+04 -1.25749e+05 3.10955e+04 -9.46534e+04 Temperature Pressure (bar) Constr. rmsd 2.97443e+02 -5.18607e+01 1.97587e-04 DD step 22256499 load imb.: force 25.5% Step Time Lambda 22256500 445130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01127e+03 1.21510e+04 3.93725e+01 4.99982e+01 -9.13915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50802e+04 -1.52310e+04 -1.26451e+05 3.19618e+04 -9.44893e+04 Temperature Pressure (bar) Constr. rmsd 3.05730e+02 -3.26521e+01 2.00856e-04 DD step 22256999 load imb.: force 21.9% Step Time Lambda 22257000 445140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93667e+03 1.23235e+04 3.82379e+01 5.82071e+01 -9.09996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56531e+04 -1.52978e+04 -1.26594e+05 3.12923e+04 -9.53016e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 6.83628e+01 1.90156e-04 DD step 22257499 load imb.: force 17.8% Step Time Lambda 22257500 445150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29138e+03 1.21373e+04 4.78319e+01 4.98234e+01 -9.12418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51641e+04 -1.52858e+04 -1.26165e+05 3.11139e+04 -9.50515e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 3.88268e+01 1.97437e-04 DD step 22257999 load imb.: force 18.5% Step Time Lambda 22258000 445160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21085e+03 1.22433e+04 2.88090e+01 5.18768e+01 -9.15979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44140e+04 -1.52377e+04 -1.25715e+05 3.16307e+04 -9.40840e+04 Temperature Pressure (bar) Constr. rmsd 3.02563e+02 2.57162e+01 1.96912e-04 DD step 22258499 load imb.: force 20.6% Step Time Lambda 22258500 445170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13315e+03 1.24439e+04 2.00379e+01 7.18276e+01 -9.14767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48347e+04 -1.53298e+04 -1.25972e+05 3.11920e+04 -9.47803e+04 Temperature Pressure (bar) Constr. rmsd 2.98367e+02 -3.18600e+01 1.98818e-04 DD step 22258999 load imb.: force 22.7% Step Time Lambda 22259000 445180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93446e+03 1.23710e+04 5.00314e+01 6.93671e+01 -9.12195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49784e+04 -1.52557e+04 -1.26029e+05 3.13046e+04 -9.47241e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 -5.72120e+01 2.00344e-04 DD step 22259499 load imb.: force 20.0% Step Time Lambda 22259500 445190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23666e+03 1.20260e+04 2.65138e+01 8.40438e+01 -9.11604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46737e+04 -1.52321e+04 -1.25693e+05 3.11760e+04 -9.45171e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 -4.60664e+01 1.90858e-04 DD step 22259999 load imb.: force 17.3% Step Time Lambda 22260000 445200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99642e+03 1.21218e+04 3.03189e+01 5.58889e+01 -9.10141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46377e+04 -1.51701e+04 -1.25618e+05 3.15714e+04 -9.40462e+04 Temperature Pressure (bar) Constr. rmsd 3.01996e+02 -2.06546e+01 1.97044e-04 DD step 22260499 load imb.: force 20.0% Step Time Lambda 22260500 445210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99826e+03 1.20932e+04 4.52340e+01 6.39825e+01 -9.05015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48690e+04 -1.53179e+04 -1.25488e+05 3.16519e+04 -9.38359e+04 Temperature Pressure (bar) Constr. rmsd 3.02766e+02 1.52091e+01 2.03104e-04 DD step 22260999 load imb.: force 18.1% Step Time Lambda 22261000 445220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19059e+03 1.24187e+04 7.50711e+01 5.67464e+01 -9.14927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50165e+04 -1.52947e+04 -1.26063e+05 3.13504e+04 -9.47123e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 -1.58446e+01 2.08121e-04 DD step 22261499 load imb.: force 19.3% Step Time Lambda 22261500 445230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12820e+03 1.21499e+04 5.76425e+01 7.18165e+01 -9.11501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51256e+04 -1.52642e+04 -1.26132e+05 3.15656e+04 -9.45667e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 2.37622e+01 1.98189e-04 DD step 22261999 load imb.: force 16.0% Step Time Lambda 22262000 445240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23702e+03 1.21152e+04 2.96005e+01 9.07568e+01 -9.02756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46387e+04 -1.52494e+04 -1.24691e+05 3.17134e+04 -9.29776e+04 Temperature Pressure (bar) Constr. rmsd 3.03354e+02 7.05336e+01 2.05897e-04 DD step 22262499 load imb.: force 21.9% Step Time Lambda 22262500 445250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16632e+03 1.22309e+04 2.53993e+01 5.77624e+01 -9.07155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55399e+04 -1.52894e+04 -1.26064e+05 3.10609e+04 -9.50035e+04 Temperature Pressure (bar) Constr. rmsd 2.97112e+02 1.90227e+01 2.11288e-04 DD step 22262999 load imb.: force 19.1% Step Time Lambda 22263000 445260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09567e+03 1.22944e+04 1.71860e+01 7.00338e+01 -9.12993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47519e+04 -1.52373e+04 -1.25811e+05 3.15105e+04 -9.43007e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 4.29763e+01 2.12051e-04 DD step 22263499 load imb.: force 19.2% Step Time Lambda 22263500 445270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19340e+03 1.20679e+04 3.46066e+01 4.84706e+01 -9.11215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42385e+04 -1.51077e+04 -1.25123e+05 3.19132e+04 -9.32102e+04 Temperature Pressure (bar) Constr. rmsd 3.05265e+02 -1.65186e+01 2.00515e-04 DD step 22263999 load imb.: force 21.3% Step Time Lambda 22264000 445280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00155e+03 1.21231e+04 2.96949e+01 5.63968e+01 -9.13941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44245e+04 -1.51421e+04 -1.25750e+05 3.16618e+04 -9.40882e+04 Temperature Pressure (bar) Constr. rmsd 3.02861e+02 -5.17904e+01 1.92996e-04 DD step 22264499 load imb.: force 18.2% Step Time Lambda 22264500 445290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91780e+03 1.23391e+04 2.88712e+01 4.46191e+01 -9.11814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49206e+04 -1.52756e+04 -1.26047e+05 3.06200e+04 -9.54272e+04 Temperature Pressure (bar) Constr. rmsd 2.92895e+02 -1.71141e+01 1.91907e-04 DD step 22264999 load imb.: force 19.7% Step Time Lambda 22265000 445300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20457e+03 1.22842e+04 3.22218e+01 5.59125e+01 -9.11941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48813e+04 -1.52660e+04 -1.25764e+05 3.10219e+04 -9.47426e+04 Temperature Pressure (bar) Constr. rmsd 2.96739e+02 -1.14881e+01 1.88910e-04 DD step 22265499 load imb.: force 21.1% Step Time Lambda 22265500 445310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17854e+03 1.21185e+04 2.96062e+01 6.78744e+01 -9.16389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46447e+04 -1.52334e+04 -1.26122e+05 3.19296e+04 -9.41929e+04 Temperature Pressure (bar) Constr. rmsd 3.05422e+02 -1.83286e+01 1.94611e-04 DD step 22265999 load imb.: force 21.1% Step Time Lambda 22266000 445320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07249e+03 1.23052e+04 3.48811e+01 4.43200e+01 -9.06290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52284e+04 -1.52972e+04 -1.25698e+05 3.13519e+04 -9.43457e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 8.13857e+00 2.11335e-04 DD step 22266499 load imb.: force 20.2% Step Time Lambda 22266500 445330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04050e+03 1.22198e+04 4.06996e+01 5.80906e+01 -9.11077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49787e+04 -1.52398e+04 -1.25967e+05 3.13177e+04 -9.46493e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 -6.87761e+01 1.91750e-04 DD step 22266999 load imb.: force 20.3% Step Time Lambda 22267000 445340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17242e+03 1.21049e+04 2.84659e+01 6.74961e+01 -9.15287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41842e+04 -1.50540e+04 -1.25394e+05 3.09963e+04 -9.43973e+04 Temperature Pressure (bar) Constr. rmsd 2.96495e+02 -5.81413e+01 2.02549e-04 DD step 22267499 load imb.: force 20.9% Step Time Lambda 22267500 445350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18600e+03 1.20844e+04 1.25223e+01 5.44694e+01 -9.15228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47614e+04 -1.52924e+04 -1.26239e+05 3.09158e+04 -9.53233e+04 Temperature Pressure (bar) Constr. rmsd 2.95725e+02 -3.74722e+01 1.95246e-04 DD step 22267999 load imb.: force 19.5% Step Time Lambda 22268000 445360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94750e+03 1.22300e+04 2.52368e+01 6.09288e+01 -9.10144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54508e+04 -1.52449e+04 -1.26446e+05 3.15470e+04 -9.48993e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 -2.96216e+01 2.19070e-04 DD step 22268499 load imb.: force 19.3% Step Time Lambda 22268500 445370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03005e+03 1.22111e+04 3.10682e+01 8.07305e+01 -9.15870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47196e+04 -1.52747e+04 -1.26228e+05 3.10614e+04 -9.51669e+04 Temperature Pressure (bar) Constr. rmsd 2.97117e+02 -8.26820e+00 1.91835e-04 DD step 22268999 load imb.: force 22.6% Step Time Lambda 22269000 445380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05643e+03 1.23476e+04 1.91755e+01 5.16816e+01 -9.16620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49386e+04 -1.53637e+04 -1.26489e+05 3.14274e+04 -9.50620e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 3.71727e+01 2.03126e-04 DD step 22269499 load imb.: force 20.4% Step Time Lambda 22269500 445390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98147e+03 1.20781e+04 3.68175e+01 6.53840e+01 -9.10860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46373e+04 -1.53248e+04 -1.25886e+05 3.16965e+04 -9.41898e+04 Temperature Pressure (bar) Constr. rmsd 3.03192e+02 3.60462e+00 2.07124e-04 DD step 22269999 load imb.: force 19.5% Step Time Lambda 22270000 445400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99306e+03 1.21846e+04 5.35402e+01 5.08460e+01 -9.06680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52688e+04 -1.52353e+04 -1.25890e+05 3.13743e+04 -9.45157e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 -1.12091e+01 2.02272e-04 DD step 22270499 load imb.: force 22.1% Step Time Lambda 22270500 445410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07089e+03 1.21802e+04 2.27150e+01 5.43033e+01 -9.12755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46021e+04 -1.53172e+04 -1.25867e+05 3.16676e+04 -9.41991e+04 Temperature Pressure (bar) Constr. rmsd 3.02916e+02 -7.54944e+01 1.96865e-04 DD step 22270999 load imb.: force 22.0% Step Time Lambda 22271000 445420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19665e+03 1.24095e+04 3.00721e+01 6.82387e+01 -9.08926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54202e+04 -1.54038e+04 -1.26012e+05 3.11635e+04 -9.48486e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 5.39546e+01 1.99690e-04 DD step 22271499 load imb.: force 22.2% Step Time Lambda 22271500 445430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13292e+03 1.23142e+04 2.78151e+01 5.97427e+01 -9.09052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56622e+04 -1.53331e+04 -1.26366e+05 3.16233e+04 -9.47425e+04 Temperature Pressure (bar) Constr. rmsd 3.02493e+02 6.48209e+01 1.91164e-04 DD step 22271999 load imb.: force 17.8% Step Time Lambda 22272000 445440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12957e+03 1.22372e+04 2.59706e+01 7.02042e+01 -9.07031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53676e+04 -1.54010e+04 -1.26009e+05 3.06925e+04 -9.53163e+04 Temperature Pressure (bar) Constr. rmsd 2.93588e+02 -2.24932e+01 2.07299e-04 DD step 22272499 load imb.: force 19.0% Step Time Lambda 22272500 445450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28945e+03 1.22508e+04 2.23286e+01 8.20186e+01 -9.11970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47245e+04 -1.54880e+04 -1.25765e+05 3.11079e+04 -9.46570e+04 Temperature Pressure (bar) Constr. rmsd 2.97562e+02 1.40400e+01 1.94615e-04 DD step 22272999 load imb.: force 19.6% Step Time Lambda 22273000 445460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05895e+03 1.22473e+04 3.01116e+01 6.70522e+01 -9.11585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49798e+04 -1.53625e+04 -1.26097e+05 3.11110e+04 -9.49865e+04 Temperature Pressure (bar) Constr. rmsd 2.97592e+02 -5.18653e+01 1.94290e-04 DD step 22273499 load imb.: force 19.8% Step Time Lambda 22273500 445470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05816e+03 1.23304e+04 3.55430e+01 7.33885e+01 -9.15467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49162e+04 -1.53285e+04 -1.26294e+05 3.15286e+04 -9.47653e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 8.35227e+00 1.95139e-04 DD step 22273999 load imb.: force 20.1% Step Time Lambda 22274000 445480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07218e+03 1.22237e+04 3.29310e+01 5.58574e+01 -9.08298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51967e+04 -1.55280e+04 -1.26170e+05 3.17465e+04 -9.44232e+04 Temperature Pressure (bar) Constr. rmsd 3.03671e+02 9.13655e+00 2.01234e-04 DD step 22274499 load imb.: force 20.2% Step Time Lambda 22274500 445490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12964e+03 1.26349e+04 1.82194e+01 6.64307e+01 -9.11440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53813e+04 -1.54815e+04 -1.26158e+05 3.18884e+04 -9.42692e+04 Temperature Pressure (bar) Constr. rmsd 3.05028e+02 -6.76769e+01 2.08646e-04 DD step 22274999 load imb.: force 17.5% Step Time Lambda 22275000 445500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07064e+03 1.22041e+04 3.76161e+01 5.18227e+01 -9.11286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46949e+04 -1.52193e+04 -1.25679e+05 3.11271e+04 -9.45515e+04 Temperature Pressure (bar) Constr. rmsd 2.97746e+02 -3.43393e+01 1.91495e-04 DD step 22275499 load imb.: force 19.7% Step Time Lambda 22275500 445510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92145e+03 1.22143e+04 2.00155e+01 5.34878e+01 -9.11973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42658e+04 -1.51897e+04 -1.25443e+05 3.11165e+04 -9.43269e+04 Temperature Pressure (bar) Constr. rmsd 2.97645e+02 -1.71336e+01 1.94832e-04 DD step 22275999 load imb.: force 18.8% Step Time Lambda 22276000 445520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13436e+03 1.22771e+04 1.84396e+01 8.32701e+01 -9.11047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45846e+04 -1.53909e+04 -1.25567e+05 3.08603e+04 -9.47067e+04 Temperature Pressure (bar) Constr. rmsd 2.95194e+02 -4.11974e+01 1.96388e-04 DD step 22276499 load imb.: force 20.5% Step Time Lambda 22276500 445530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17544e+03 1.23380e+04 3.31366e+01 3.92624e+01 -9.10603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51758e+04 -1.55351e+04 -1.26185e+05 3.13415e+04 -9.48438e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 -4.47326e+00 2.02995e-04 DD step 22276999 load imb.: force 20.7% Step Time Lambda 22277000 445540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12476e+03 1.21997e+04 2.45342e+01 7.07239e+01 -9.10816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47664e+04 -1.51648e+04 -1.25593e+05 3.11123e+04 -9.44808e+04 Temperature Pressure (bar) Constr. rmsd 2.97604e+02 6.17051e+01 2.06915e-04 DD step 22277499 load imb.: force 21.3% Step Time Lambda 22277500 445550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04494e+03 1.22187e+04 3.05738e+01 6.88354e+01 -9.09671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46642e+04 -1.51722e+04 -1.25440e+05 3.12490e+04 -9.41915e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 -1.08266e+02 1.94226e-04 DD step 22277999 load imb.: force 21.7% Step Time Lambda 22278000 445560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18762e+03 1.21924e+04 3.41252e+01 5.86313e+01 -9.13233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46292e+04 -1.53428e+04 -1.25822e+05 3.15333e+04 -9.42892e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 -7.42877e+00 1.97713e-04 DD step 22278499 load imb.: force 22.3% Step Time Lambda 22278500 445570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15372e+03 1.23110e+04 2.11526e+01 5.41255e+01 -9.05199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46701e+04 -1.52946e+04 -1.24945e+05 3.14011e+04 -9.35436e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 8.93418e+01 1.91941e-04 DD step 22278999 load imb.: force 19.2% Step Time Lambda 22279000 445580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02506e+03 1.22140e+04 4.37204e+01 4.73467e+01 -9.13209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47031e+04 -1.51577e+04 -1.25852e+05 3.12693e+04 -9.45822e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 -1.29315e+01 2.01127e-04 DD step 22279499 load imb.: force 22.5% Step Time Lambda 22279500 445590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00720e+03 1.20476e+04 3.08892e+01 5.69173e+01 -9.09787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46280e+04 -1.51582e+04 -1.25622e+05 3.10740e+04 -9.45484e+04 Temperature Pressure (bar) Constr. rmsd 2.97238e+02 1.77074e+01 1.94033e-04 DD step 22279999 load imb.: force 20.2% Step Time Lambda 22280000 445600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08275e+03 1.21530e+04 1.81129e+01 5.42925e+01 -9.06313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50782e+04 -1.52570e+04 -1.25658e+05 3.12940e+04 -9.43644e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 1.69912e+01 1.97869e-04 DD step 22280499 load imb.: force 20.7% Step Time Lambda 22280500 445610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99356e+03 1.22055e+04 1.81807e+01 6.62736e+01 -9.11068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47755e+04 -1.51894e+04 -1.25788e+05 3.19262e+04 -9.38621e+04 Temperature Pressure (bar) Constr. rmsd 3.05390e+02 -2.32022e+01 1.99551e-04 DD step 22280999 load imb.: force 17.9% Step Time Lambda 22281000 445620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20120e+03 1.23548e+04 2.73436e+01 8.88833e+01 -9.12079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56484e+04 -1.53934e+04 -1.26578e+05 3.16080e+04 -9.49696e+04 Temperature Pressure (bar) Constr. rmsd 3.02346e+02 -8.96199e+00 2.02131e-04 DD step 22281499 load imb.: force 19.7% Step Time Lambda 22281500 445630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12258e+03 1.22799e+04 2.73761e+01 7.82906e+01 -9.08881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52265e+04 -1.53946e+04 -1.26001e+05 3.16092e+04 -9.43919e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 3.29408e+00 2.04216e-04 DD step 22281999 load imb.: force 25.4% Step Time Lambda 22282000 445640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94625e+03 1.22767e+04 2.17969e+01 4.52166e+01 -9.08436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53064e+04 -1.54045e+04 -1.26265e+05 3.14522e+04 -9.48123e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 4.38682e+01 1.85148e-04 DD step 22282499 load imb.: force 22.3% Step Time Lambda 22282500 445650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89660e+03 1.21427e+04 3.10240e+01 5.85236e+01 -9.10237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52175e+04 -1.52454e+04 -1.26358e+05 3.15147e+04 -9.48430e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 2.25417e+01 1.89193e-04 DD step 22282999 load imb.: force 20.1% Step Time Lambda 22283000 445660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97655e+03 1.23939e+04 1.91508e+01 4.95466e+01 -9.11357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52334e+04 -1.53886e+04 -1.26319e+05 3.12738e+04 -9.50447e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 5.80989e+01 1.96095e-04 DD step 22283499 load imb.: force 18.7% Step Time Lambda 22283500 445670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85778e+03 1.22036e+04 3.58322e+01 6.47884e+01 -9.06750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49895e+04 -1.51193e+04 -1.25622e+05 3.11130e+04 -9.45088e+04 Temperature Pressure (bar) Constr. rmsd 2.97611e+02 -2.83471e+01 1.94463e-04 DD step 22283999 load imb.: force 17.9% Step Time Lambda 22284000 445680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88327e+03 1.22700e+04 4.38711e+01 5.58044e+01 -9.13359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46464e+04 -1.52083e+04 -1.25938e+05 3.16746e+04 -9.42630e+04 Temperature Pressure (bar) Constr. rmsd 3.02983e+02 -7.35791e+01 2.00791e-04 DD step 22284499 load imb.: force 20.7% Step Time Lambda 22284500 445690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14247e+03 1.23527e+04 3.15118e+01 5.29527e+01 -9.16445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47998e+04 -1.53959e+04 -1.26260e+05 3.17872e+04 -9.44733e+04 Temperature Pressure (bar) Constr. rmsd 3.04060e+02 4.22504e+01 1.97403e-04 DD step 22284999 load imb.: force 19.0% Step Time Lambda 22285000 445700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30197e+03 1.23837e+04 3.40003e+01 5.95272e+01 -9.13179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49583e+04 -1.53928e+04 -1.25890e+05 3.12976e+04 -9.45924e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 -1.64889e+01 1.90052e-04 DD step 22285499 load imb.: force 19.3% Step Time Lambda 22285500 445710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25993e+03 1.22258e+04 3.28059e+01 6.05770e+01 -9.08417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46347e+04 -1.52573e+04 -1.25155e+05 3.14786e+04 -9.36760e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 2.53626e+01 1.87777e-04 DD step 22285999 load imb.: force 21.4% Step Time Lambda 22286000 445720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87464e+03 1.24206e+04 2.86132e+01 6.08616e+01 -9.11167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54447e+04 -1.52286e+04 -1.26405e+05 3.13285e+04 -9.50769e+04 Temperature Pressure (bar) Constr. rmsd 2.99672e+02 1.71891e+01 1.87103e-04 DD step 22286499 load imb.: force 21.3% Step Time Lambda 22286500 445730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97521e+03 1.20428e+04 2.27788e+01 4.58136e+01 -9.11828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43885e+04 -1.50855e+04 -1.25570e+05 3.12650e+04 -9.43051e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 -5.42513e+00 2.01196e-04 DD step 22286999 load imb.: force 18.5% Step Time Lambda 22287000 445740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96596e+03 1.20026e+04 2.69951e+01 5.30162e+01 -9.10392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47235e+04 -1.51809e+04 -1.25895e+05 3.10910e+04 -9.48041e+04 Temperature Pressure (bar) Constr. rmsd 2.97400e+02 4.63491e+01 1.89534e-04 DD step 22287499 load imb.: force 18.4% Step Time Lambda 22287500 445750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03809e+03 1.24744e+04 3.77240e+01 5.59317e+01 -9.07352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57659e+04 -1.53661e+04 -1.26261e+05 3.19592e+04 -9.43019e+04 Temperature Pressure (bar) Constr. rmsd 3.05705e+02 7.33529e+01 2.05913e-04 DD step 22287999 load imb.: force 21.0% Step Time Lambda 22288000 445760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10325e+03 1.21778e+04 3.78547e+01 7.70913e+01 -9.12680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45794e+04 -1.51092e+04 -1.25561e+05 3.12438e+04 -9.43168e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 2.02661e+01 1.86130e-04 DD step 22288499 load imb.: force 18.1% Step Time Lambda 22288500 445770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10933e+03 1.23795e+04 2.03367e+01 8.35278e+01 -9.13173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48510e+04 -1.52918e+04 -1.25867e+05 3.12043e+04 -9.46630e+04 Temperature Pressure (bar) Constr. rmsd 2.98485e+02 -9.15389e+01 1.97388e-04 DD step 22288999 load imb.: force 17.9% Step Time Lambda 22289000 445780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10889e+03 1.23252e+04 3.75815e+01 5.82992e+01 -9.14422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49711e+04 -1.51714e+04 -1.26055e+05 3.12693e+04 -9.47855e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 2.09627e+01 1.93887e-04 DD step 22289499 load imb.: force 20.7% Step Time Lambda 22289500 445790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01094e+03 1.22133e+04 3.09290e+01 8.65131e+01 -9.06376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49166e+04 -1.52126e+04 -1.25425e+05 3.11786e+04 -9.42465e+04 Temperature Pressure (bar) Constr. rmsd 2.98239e+02 -8.41785e+01 1.86149e-04 DD step 22289999 load imb.: force 19.5% Step Time Lambda 22290000 445800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14919e+03 1.23391e+04 4.34656e+01 4.47794e+01 -9.13032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47040e+04 -1.52535e+04 -1.25684e+05 3.15188e+04 -9.41654e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 -1.19314e+01 1.95090e-04 DD step 22290499 load imb.: force 19.9% Step Time Lambda 22290500 445810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06826e+03 1.22391e+04 4.13964e+01 7.34348e+01 -9.12962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44380e+04 -1.52751e+04 -1.25587e+05 3.11798e+04 -9.44073e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 1.17513e+00 1.78626e-04 DD step 22290999 load imb.: force 23.2% Step Time Lambda 22291000 445820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04263e+03 1.20646e+04 2.68427e+01 6.23124e+01 -9.11014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45022e+04 -1.51841e+04 -1.25591e+05 3.12394e+04 -9.43519e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 8.93521e+00 2.02993e-04 DD step 22291499 load imb.: force 18.1% Step Time Lambda 22291500 445830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12307e+03 1.22421e+04 2.13494e+01 8.12750e+01 -9.13376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45126e+04 -1.52351e+04 -1.25618e+05 3.14904e+04 -9.41271e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 -6.57463e+01 1.97492e-04 DD step 22291999 load imb.: force 20.5% Step Time Lambda 22292000 445840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13719e+03 1.22639e+04 1.70473e+01 5.71499e+01 -9.11489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51118e+04 -1.53449e+04 -1.26130e+05 3.14318e+04 -9.46986e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 -4.21910e+01 2.11098e-04 DD step 22292499 load imb.: force 22.1% Step Time Lambda 22292500 445850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18672e+03 1.23004e+04 3.51116e+01 6.85869e+01 -9.14998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48688e+04 -1.52312e+04 -1.26009e+05 3.10365e+04 -9.49725e+04 Temperature Pressure (bar) Constr. rmsd 2.96880e+02 -2.41902e+01 1.92442e-04 DD step 22292999 load imb.: force 21.4% Step Time Lambda 22293000 445860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29869e+03 1.24611e+04 2.55243e+01 6.65111e+01 -9.11234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45885e+04 -1.53193e+04 -1.25179e+05 3.12673e+04 -9.39121e+04 Temperature Pressure (bar) Constr. rmsd 2.99087e+02 4.61104e+01 1.92854e-04 DD step 22293499 load imb.: force 19.1% Step Time Lambda 22293500 445870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97992e+03 1.22838e+04 2.61083e+01 5.03086e+01 -9.10211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48309e+04 -1.51844e+04 -1.25696e+05 3.12507e+04 -9.44455e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 2.91083e+01 1.91861e-04 DD step 22293999 load imb.: force 20.5% Step Time Lambda 22294000 445880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92984e+03 1.22916e+04 1.71869e+01 6.65628e+01 -9.13583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52077e+04 -1.51457e+04 -1.26407e+05 3.11857e+04 -9.52209e+04 Temperature Pressure (bar) Constr. rmsd 2.98306e+02 7.77068e+01 1.99345e-04 DD step 22294499 load imb.: force 19.1% Step Time Lambda 22294500 445890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18643e+03 1.22425e+04 1.67420e+01 7.16073e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46530e+04 -1.53675e+04 -1.25737e+05 3.17335e+04 -9.40035e+04 Temperature Pressure (bar) Constr. rmsd 3.03546e+02 4.78386e+01 1.92551e-04 DD step 22294999 load imb.: force 20.4% Step Time Lambda 22295000 445900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02339e+03 1.21871e+04 2.00590e+01 6.52323e+01 -9.12838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46520e+04 -1.53173e+04 -1.25957e+05 3.13489e+04 -9.46085e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 -8.97664e+01 1.89113e-04 DD step 22295499 load imb.: force 19.4% Step Time Lambda 22295500 445910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83354e+03 1.21810e+04 3.05921e+01 8.71980e+01 -9.11613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46359e+04 -1.51040e+04 -1.25769e+05 3.11679e+04 -9.46010e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 6.28088e+01 1.96285e-04 DD step 22295999 load imb.: force 19.6% Step Time Lambda 22296000 445920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08565e+03 1.22198e+04 2.14591e+01 5.35804e+01 -9.12779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51444e+04 -1.52556e+04 -1.26297e+05 3.14665e+04 -9.48309e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 -2.37040e+01 1.95755e-04 DD step 22296499 load imb.: force 20.0% Step Time Lambda 22296500 445930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94035e+03 1.24004e+04 3.41608e+01 4.02622e+01 -9.09869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47832e+04 -1.52648e+04 -1.25620e+05 3.14712e+04 -9.41486e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 -1.57193e+01 1.95332e-04 DD step 22296999 load imb.: force 20.2% Step Time Lambda 22297000 445940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09802e+03 1.24475e+04 3.63108e+01 7.24237e+01 -9.15646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47599e+04 -1.52776e+04 -1.25948e+05 3.14933e+04 -9.44545e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 -3.51709e+01 1.99735e-04 DD step 22297499 load imb.: force 18.0% Step Time Lambda 22297500 445950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07865e+03 1.21615e+04 2.78061e+01 5.99935e+01 -9.13340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42909e+04 -1.51693e+04 -1.25466e+05 3.13572e+04 -9.41091e+04 Temperature Pressure (bar) Constr. rmsd 2.99947e+02 1.88285e+01 1.99398e-04 DD step 22297999 load imb.: force 27.4% Step Time Lambda 22298000 445960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13961e+03 1.22362e+04 3.18893e+01 7.27602e+01 -9.09528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44775e+04 -1.52010e+04 -1.25151e+05 3.12588e+04 -9.38921e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 6.45999e+00 1.94405e-04 DD step 22298499 load imb.: force 18.3% Step Time Lambda 22298500 445970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97084e+03 1.24852e+04 3.71833e+01 8.25216e+01 -9.09152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54160e+04 -1.53699e+04 -1.26125e+05 3.14862e+04 -9.46391e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 -9.56069e+01 1.96154e-04 DD step 22298999 load imb.: force 20.1% Step Time Lambda 22299000 445980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06324e+03 1.23686e+04 1.94478e+01 6.34363e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49992e+04 -1.52987e+04 -1.25869e+05 3.09148e+04 -9.49545e+04 Temperature Pressure (bar) Constr. rmsd 2.95715e+02 -4.57434e+00 1.94841e-04 DD step 22299499 load imb.: force 20.4% Step Time Lambda 22299500 445990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11155e+03 1.21064e+04 2.21017e+01 6.43061e+01 -9.11995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44425e+04 -1.52441e+04 -1.25582e+05 3.15686e+04 -9.40131e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 -4.22420e+00 1.91598e-04 DD step 22299999 load imb.: force 19.9% Step Time Lambda 22300000 446000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03005e+03 1.22192e+04 2.59448e+01 6.14813e+01 -9.18203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44947e+04 -1.52422e+04 -1.26221e+05 3.17366e+04 -9.44839e+04 Temperature Pressure (bar) Constr. rmsd 3.03576e+02 -9.70163e+00 2.07893e-04 DD step 22300499 load imb.: force 21.5% Step Time Lambda 22300500 446010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06480e+03 1.22059e+04 2.85374e+01 5.24957e+01 -9.08690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46520e+04 -1.51501e+04 -1.25319e+05 3.11716e+04 -9.41478e+04 Temperature Pressure (bar) Constr. rmsd 2.98171e+02 1.67875e+01 1.93577e-04 DD step 22300999 load imb.: force 18.0% Step Time Lambda 22301000 446020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27743e+03 1.23002e+04 2.88333e+01 6.80689e+01 -9.16079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48297e+04 -1.52368e+04 -1.26000e+05 3.10445e+04 -9.49554e+04 Temperature Pressure (bar) Constr. rmsd 2.96956e+02 6.78514e+01 1.87935e-04 DD step 22301499 load imb.: force 20.5% Step Time Lambda 22301500 446030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19996e+03 1.22838e+04 3.57503e+01 6.59879e+01 -9.07305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49294e+04 -1.55332e+04 -1.25608e+05 3.16086e+04 -9.39991e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 -1.18306e+01 1.91960e-04 DD step 22301999 load imb.: force 18.3% Step Time Lambda 22302000 446040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23540e+03 1.25119e+04 2.04810e+01 5.96727e+01 -9.10426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48740e+04 -1.54392e+04 -1.25528e+05 3.16006e+04 -9.39278e+04 Temperature Pressure (bar) Constr. rmsd 3.02275e+02 -1.60445e+01 2.17405e-04 DD step 22302499 load imb.: force 18.0% Step Time Lambda 22302500 446050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00756e+03 1.22325e+04 4.08889e+01 5.98652e+01 -9.16339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51709e+04 -1.53084e+04 -1.26772e+05 3.17906e+04 -9.49818e+04 Temperature Pressure (bar) Constr. rmsd 3.04092e+02 7.21202e+01 2.02739e-04 DD step 22302999 load imb.: force 24.1% Step Time Lambda 22303000 446060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99027e+03 1.20717e+04 4.73332e+01 7.64983e+01 -9.19458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43449e+04 -1.51265e+04 -1.26231e+05 3.15936e+04 -9.46378e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 5.65608e+00 1.99370e-04 DD step 22303499 load imb.: force 17.1% Step Time Lambda 22303500 446070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06613e+03 1.22824e+04 2.64779e+01 4.78066e+01 -9.07148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52607e+04 -1.53092e+04 -1.25862e+05 3.18151e+04 -9.40468e+04 Temperature Pressure (bar) Constr. rmsd 3.04327e+02 1.58173e+01 2.07635e-04 DD step 22303999 load imb.: force 21.4% Step Time Lambda 22304000 446080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06113e+03 1.20997e+04 2.04836e+01 5.28108e+01 -9.11511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38510e+04 -1.51687e+04 -1.24937e+05 3.15005e+04 -9.34362e+04 Temperature Pressure (bar) Constr. rmsd 3.01318e+02 -6.33083e+01 1.99626e-04 DD step 22304499 load imb.: force 17.4% Step Time Lambda 22304500 446090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13042e+03 1.23014e+04 3.34733e+01 7.72504e+01 -9.12363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45838e+04 -1.53437e+04 -1.25621e+05 3.12951e+04 -9.43262e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 -7.37209e+01 1.89659e-04 DD step 22304999 load imb.: force 20.5% Step Time Lambda 22305000 446100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14400e+03 1.23049e+04 2.69913e+01 9.31383e+01 -9.12182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45388e+04 -1.53833e+04 -1.25571e+05 3.19687e+04 -9.36025e+04 Temperature Pressure (bar) Constr. rmsd 3.05797e+02 -5.30316e+01 2.01295e-04 DD step 22305499 load imb.: force 18.4% Step Time Lambda 22305500 446110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03840e+03 1.24160e+04 3.07621e+01 9.03746e+01 -9.10751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52433e+04 -1.53667e+04 -1.26110e+05 3.17573e+04 -9.43523e+04 Temperature Pressure (bar) Constr. rmsd 3.03774e+02 5.94089e+00 1.97511e-04 DD step 22305999 load imb.: force 18.1% Step Time Lambda 22306000 446120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06955e+03 1.22054e+04 2.21723e+01 8.09475e+01 -9.08907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46964e+04 -1.52509e+04 -1.25460e+05 3.11986e+04 -9.42613e+04 Temperature Pressure (bar) Constr. rmsd 2.98430e+02 5.48601e+01 1.86591e-04 DD step 22306499 load imb.: force 20.3% Step Time Lambda 22306500 446130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12194e+03 1.21481e+04 2.51008e+01 4.99572e+01 -9.16145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41719e+04 -1.52087e+04 -1.25650e+05 3.10480e+04 -9.46020e+04 Temperature Pressure (bar) Constr. rmsd 2.96989e+02 -4.08089e+01 1.92140e-04 DD step 22306999 load imb.: force 17.5% Step Time Lambda 22307000 446140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09301e+03 1.22014e+04 2.06413e+01 5.99977e+01 -9.07381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47967e+04 -1.52992e+04 -1.25459e+05 3.11468e+04 -9.43123e+04 Temperature Pressure (bar) Constr. rmsd 2.97934e+02 -4.28087e-01 1.89926e-04 DD step 22307499 load imb.: force 17.8% Step Time Lambda 22307500 446150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81403e+03 1.23069e+04 2.94519e+01 7.13604e+01 -9.14938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49876e+04 -1.53174e+04 -1.26577e+05 3.11459e+04 -9.54312e+04 Temperature Pressure (bar) Constr. rmsd 2.97925e+02 -3.64698e+01 1.99907e-04 DD step 22307999 load imb.: force 21.8% Step Time Lambda 22308000 446160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96695e+03 1.23258e+04 1.89855e+01 8.43567e+01 -9.10617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52086e+04 -1.53075e+04 -1.26182e+05 3.12543e+04 -9.49274e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 4.89851e+01 1.94570e-04 DD step 22308499 load imb.: force 18.0% Step Time Lambda 22308500 446170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22668e+03 1.20479e+04 1.83264e+01 5.14321e+01 -9.13756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44814e+04 -1.52411e+04 -1.25754e+05 3.14740e+04 -9.42797e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 2.40175e+01 1.96213e-04 DD step 22308999 load imb.: force 21.8% Step Time Lambda 22309000 446180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00257e+03 1.22368e+04 2.56782e+01 8.81901e+01 -9.10600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53632e+04 -1.52951e+04 -1.26365e+05 3.08710e+04 -9.54940e+04 Temperature Pressure (bar) Constr. rmsd 2.95296e+02 5.41342e+01 1.91821e-04 DD step 22309499 load imb.: force 19.4% Step Time Lambda 22309500 446190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14185e+03 1.21961e+04 2.90280e+01 7.38747e+01 -9.11467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45871e+04 -1.52467e+04 -1.25540e+05 3.06563e+04 -9.48833e+04 Temperature Pressure (bar) Constr. rmsd 2.93243e+02 1.01650e+02 2.03673e-04 DD step 22309999 load imb.: force 21.5% Step Time Lambda 22310000 446200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13794e+03 1.19567e+04 2.28405e+01 6.71514e+01 -9.08250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46785e+04 -1.52055e+04 -1.25524e+05 3.13866e+04 -9.41379e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 5.33962e+01 1.85959e-04 DD step 22310499 load imb.: force 18.3% Step Time Lambda 22310500 446210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05784e+03 1.21685e+04 2.79124e+01 8.39943e+01 -9.10067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52974e+04 -1.52901e+04 -1.26256e+05 3.11460e+04 -9.51099e+04 Temperature Pressure (bar) Constr. rmsd 2.97926e+02 2.65195e+01 1.85674e-04 DD step 22310999 load imb.: force 18.6% Step Time Lambda 22311000 446220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16422e+03 1.20373e+04 2.92023e+01 5.73935e+01 -9.09984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40026e+04 -1.52553e+04 -1.24968e+05 3.17622e+04 -9.32060e+04 Temperature Pressure (bar) Constr. rmsd 3.03821e+02 -9.23387e+01 1.96502e-04 DD step 22311499 load imb.: force 19.9% Step Time Lambda 22311500 446230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02576e+03 1.19498e+04 3.19050e+01 7.22883e+01 -9.05733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50807e+04 -1.52183e+04 -1.25792e+05 3.16387e+04 -9.41538e+04 Temperature Pressure (bar) Constr. rmsd 3.02639e+02 6.68468e+00 1.92693e-04 DD step 22311999 load imb.: force 18.1% Step Time Lambda 22312000 446240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09844e+03 1.23671e+04 4.54230e+01 5.65913e+01 -9.07888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53116e+04 -1.53442e+04 -1.25877e+05 3.12449e+04 -9.46322e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 1.41980e+02 1.97317e-04 DD step 22312499 load imb.: force 18.0% Step Time Lambda 22312500 446250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19945e+03 1.19922e+04 3.95756e+01 5.64365e+01 -9.13480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46208e+04 -1.52410e+04 -1.25922e+05 3.13730e+04 -9.45491e+04 Temperature Pressure (bar) Constr. rmsd 3.00098e+02 6.73731e+01 1.94728e-04 DD step 22312999 load imb.: force 22.5% Step Time Lambda 22313000 446260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01515e+03 1.19752e+04 3.34638e+01 6.24683e+01 -9.15118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45597e+04 -1.52340e+04 -1.26219e+05 3.15915e+04 -9.46277e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 8.73300e+01 1.96527e-04 DD step 22313499 load imb.: force 20.9% Step Time Lambda 22313500 446270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04167e+03 1.24110e+04 3.16207e+01 5.65167e+01 -9.13084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49357e+04 -1.53997e+04 -1.26103e+05 3.13974e+04 -9.47057e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 -1.56289e+01 1.99639e-04 DD step 22313999 load imb.: force 19.2% Step Time Lambda 22314000 446280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98701e+03 1.21808e+04 2.78944e+01 6.11723e+01 -9.11983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46303e+04 -1.51487e+04 -1.25720e+05 3.17270e+04 -9.39934e+04 Temperature Pressure (bar) Constr. rmsd 3.03484e+02 6.59376e+01 2.00959e-04 DD step 22314499 load imb.: force 17.8% Step Time Lambda 22314500 446290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06118e+03 1.23359e+04 2.48127e+01 5.67629e+01 -9.09948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44121e+04 -1.53028e+04 -1.25231e+05 3.13255e+04 -9.39055e+04 Temperature Pressure (bar) Constr. rmsd 2.99644e+02 -1.44427e+02 1.92710e-04 DD step 22314999 load imb.: force 18.3% Step Time Lambda 22315000 446300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98363e+03 1.22695e+04 3.72870e+01 5.61593e+01 -9.09752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47044e+04 -1.51753e+04 -1.25508e+05 3.09422e+04 -9.45661e+04 Temperature Pressure (bar) Constr. rmsd 2.95978e+02 -7.71497e+01 2.00118e-04 DD step 22315499 load imb.: force 21.5% Step Time Lambda 22315500 446310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18370e+03 1.22537e+04 3.65338e+01 5.75904e+01 -9.14214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52034e+04 -1.53406e+04 -1.26434e+05 3.10725e+04 -9.53612e+04 Temperature Pressure (bar) Constr. rmsd 2.97224e+02 -1.18436e+01 1.94095e-04 DD step 22315999 load imb.: force 21.3% Step Time Lambda 22316000 446320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16531e+03 1.23042e+04 3.64132e+01 6.05901e+01 -9.13892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47775e+04 -1.53197e+04 -1.25920e+05 3.15706e+04 -9.43493e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 7.57719e+00 1.94430e-04 DD step 22316499 load imb.: force 16.5% Step Time Lambda 22316500 446330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19183e+03 1.21492e+04 3.05656e+01 7.23015e+01 -9.13292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44469e+04 -1.51330e+04 -1.25465e+05 3.13868e+04 -9.40784e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 -5.86005e+01 1.97687e-04 DD step 22316999 load imb.: force 20.4% Step Time Lambda 22317000 446340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04785e+03 1.21403e+04 2.60823e+01 7.36431e+01 -9.10484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44506e+04 -1.52011e+04 -1.25412e+05 3.15555e+04 -9.38568e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 -3.00284e+01 1.97374e-04 DD step 22317499 load imb.: force 20.1% Step Time Lambda 22317500 446350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22060e+03 1.23801e+04 4.04557e+01 7.50884e+01 -9.12334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50525e+04 -1.54430e+04 -1.26013e+05 3.15507e+04 -9.44620e+04 Temperature Pressure (bar) Constr. rmsd 3.01798e+02 -6.96954e+01 1.99578e-04 DD step 22317999 load imb.: force 17.4% Step Time Lambda 22318000 446360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17231e+03 1.23380e+04 3.01381e+01 4.03088e+01 -9.08713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46453e+04 -1.52665e+04 -1.25202e+05 3.09919e+04 -9.42105e+04 Temperature Pressure (bar) Constr. rmsd 2.96452e+02 -4.93773e+01 1.93836e-04 DD step 22318499 load imb.: force 18.3% Step Time Lambda 22318500 446370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12086e+03 1.22775e+04 1.45953e+01 6.10110e+01 -9.11164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46723e+04 -1.52297e+04 -1.25544e+05 3.15328e+04 -9.40117e+04 Temperature Pressure (bar) Constr. rmsd 3.01626e+02 4.60841e+01 1.99253e-04 DD step 22318999 load imb.: force 19.3% Step Time Lambda 22319000 446380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14864e+03 1.22911e+04 2.54070e+01 4.86936e+01 -9.15807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44793e+04 -1.52519e+04 -1.25798e+05 3.17477e+04 -9.40502e+04 Temperature Pressure (bar) Constr. rmsd 3.03683e+02 -6.51099e+01 1.91172e-04 DD step 22319499 load imb.: force 19.7% Step Time Lambda 22319500 446390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98419e+03 1.25000e+04 5.24391e+01 6.34128e+01 -9.09884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57518e+04 -1.52711e+04 -1.26411e+05 3.08273e+04 -9.55839e+04 Temperature Pressure (bar) Constr. rmsd 2.94878e+02 -8.09837e-01 1.88102e-04 DD step 22319999 load imb.: force 19.2% Step Time Lambda 22320000 446400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99478e+03 1.23535e+04 3.95051e+01 7.41509e+01 -9.08229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45334e+04 -1.52321e+04 -1.25126e+05 3.10159e+04 -9.41106e+04 Temperature Pressure (bar) Constr. rmsd 2.96682e+02 -3.13090e+01 1.88642e-04 DD step 22320499 load imb.: force 20.9% Step Time Lambda 22320500 446410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09355e+03 1.19362e+04 3.43381e+01 6.63169e+01 -9.10775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47027e+04 -1.51174e+04 -1.25767e+05 3.16833e+04 -9.40839e+04 Temperature Pressure (bar) Constr. rmsd 3.03066e+02 5.29801e+01 2.05376e-04 DD step 22320999 load imb.: force 22.3% Step Time Lambda 22321000 446420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21598e+03 1.21175e+04 2.74285e+01 7.35191e+01 -9.07457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50123e+04 -1.52249e+04 -1.25548e+05 3.16681e+04 -9.38803e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 7.25010e+01 2.04030e-04 DD step 22321499 load imb.: force 16.9% Step Time Lambda 22321500 446430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09051e+03 1.22875e+04 2.38836e+01 7.22446e+01 -9.12685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46065e+04 -1.52993e+04 -1.25700e+05 3.17901e+04 -9.39101e+04 Temperature Pressure (bar) Constr. rmsd 3.04088e+02 7.76186e+01 2.03005e-04 DD step 22321999 load imb.: force 22.7% Step Time Lambda 22322000 446440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08740e+03 1.23968e+04 1.70175e+01 6.41128e+01 -9.13533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49971e+04 -1.53277e+04 -1.26113e+05 3.17433e+04 -9.43695e+04 Temperature Pressure (bar) Constr. rmsd 3.03640e+02 5.87566e+01 1.89538e-04 DD step 22322499 load imb.: force 17.5% Step Time Lambda 22322500 446450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13175e+03 1.19905e+04 3.74386e+01 4.61938e+01 -9.15281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46544e+04 -1.52329e+04 -1.26210e+05 3.15977e+04 -9.46118e+04 Temperature Pressure (bar) Constr. rmsd 3.02247e+02 -7.16555e+01 1.99728e-04 DD step 22322999 load imb.: force 18.8% Step Time Lambda 22323000 446460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21437e+03 1.23504e+04 3.30215e+01 6.63164e+01 -9.11677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44446e+04 -1.53558e+04 -1.25304e+05 3.14272e+04 -9.38768e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 -5.10093e+01 2.03643e-04 DD step 22323499 load imb.: force 17.2% Step Time Lambda 22323500 446470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10738e+03 1.22722e+04 2.94888e+01 3.88817e+01 -9.15428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49986e+04 -1.52033e+04 -1.26297e+05 3.11159e+04 -9.51809e+04 Temperature Pressure (bar) Constr. rmsd 2.97638e+02 4.23577e+01 1.98746e-04 DD step 22323999 load imb.: force 19.2% Step Time Lambda 22324000 446480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06718e+03 1.22755e+04 4.44958e+01 6.60798e+01 -9.12805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49713e+04 -1.53104e+04 -1.26109e+05 3.09700e+04 -9.51390e+04 Temperature Pressure (bar) Constr. rmsd 2.96243e+02 -2.99130e+01 1.96312e-04 DD step 22324499 load imb.: force 23.8% Step Time Lambda 22324500 446490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89742e+03 1.22733e+04 4.79316e+01 5.94712e+01 -9.10971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47447e+04 -1.52499e+04 -1.25814e+05 3.11970e+04 -9.46166e+04 Temperature Pressure (bar) Constr. rmsd 2.98414e+02 7.03891e+01 1.98422e-04 DD step 22324999 load imb.: force 19.9% Step Time Lambda 22325000 446500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92159e+03 1.22966e+04 2.89893e+01 4.30055e+01 -9.09094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50418e+04 -1.51629e+04 -1.25824e+05 3.11224e+04 -9.47015e+04 Temperature Pressure (bar) Constr. rmsd 2.97701e+02 5.34117e+01 1.93742e-04 DD step 22325499 load imb.: force 17.6% Step Time Lambda 22325500 446510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20299e+03 1.23063e+04 2.35649e+01 7.20330e+01 -9.15789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47828e+04 -1.51951e+04 -1.25952e+05 3.10861e+04 -9.48657e+04 Temperature Pressure (bar) Constr. rmsd 2.97353e+02 4.30335e+01 1.94897e-04 DD step 22325999 load imb.: force 17.5% Step Time Lambda 22326000 446520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18999e+03 1.20684e+04 3.74322e+01 9.55123e+01 -9.10636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41740e+04 -1.51710e+04 -1.25017e+05 3.11526e+04 -9.38647e+04 Temperature Pressure (bar) Constr. rmsd 2.97990e+02 5.46488e+01 2.04277e-04 DD step 22326499 load imb.: force 22.1% Step Time Lambda 22326500 446530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21476e+03 1.23679e+04 2.82753e+01 5.91354e+01 -9.12183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52993e+04 -1.52900e+04 -1.26138e+05 3.13056e+04 -9.48319e+04 Temperature Pressure (bar) Constr. rmsd 2.99454e+02 4.52293e+01 1.99417e-04 DD step 22326999 load imb.: force 16.2% Step Time Lambda 22327000 446540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15391e+03 1.23629e+04 4.40058e+01 7.33422e+01 -9.13476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50066e+04 -1.54092e+04 -1.26129e+05 3.11436e+04 -9.49856e+04 Temperature Pressure (bar) Constr. rmsd 2.97904e+02 -5.40181e+00 2.08099e-04 DD step 22327499 load imb.: force 20.8% Step Time Lambda 22327500 446550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24554e+03 1.22225e+04 2.23315e+01 4.67397e+01 -9.12797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48390e+04 -1.51957e+04 -1.25777e+05 3.13496e+04 -9.44277e+04 Temperature Pressure (bar) Constr. rmsd 2.99874e+02 -7.79996e+00 1.97508e-04 DD step 22327999 load imb.: force 20.5% Step Time Lambda 22328000 446560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05797e+03 1.23032e+04 3.38185e+01 8.94866e+01 -9.14972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43877e+04 -1.52408e+04 -1.25641e+05 3.10877e+04 -9.45535e+04 Temperature Pressure (bar) Constr. rmsd 2.97369e+02 -3.68521e+01 2.05790e-04 DD step 22328499 load imb.: force 18.0% Step Time Lambda 22328500 446570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19317e+03 1.22169e+04 2.59922e+01 5.86707e+01 -9.13371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52585e+04 -1.53070e+04 -1.26408e+05 3.11417e+04 -9.52662e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 2.79287e+01 1.90102e-04 DD step 22328999 load imb.: force 21.4% Step Time Lambda 22329000 446580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09537e+03 1.21783e+04 2.72077e+01 6.87863e+01 -9.12798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44938e+04 -1.52796e+04 -1.25684e+05 3.11690e+04 -9.45145e+04 Temperature Pressure (bar) Constr. rmsd 2.98147e+02 1.59312e+01 1.95221e-04 DD step 22329499 load imb.: force 18.7% Step Time Lambda 22329500 446590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84549e+03 1.22825e+04 1.52501e+01 6.70721e+01 -9.08366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52260e+04 -1.52343e+04 -1.26087e+05 3.18603e+04 -9.42264e+04 Temperature Pressure (bar) Constr. rmsd 3.04759e+02 5.48040e+01 1.97730e-04 DD step 22329999 load imb.: force 20.2% Step Time Lambda 22330000 446600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12514e+03 1.22463e+04 3.99350e+01 5.62674e+01 -9.09095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47700e+04 -1.52728e+04 -1.25485e+05 3.12373e+04 -9.42474e+04 Temperature Pressure (bar) Constr. rmsd 2.98800e+02 -7.11577e+01 1.94617e-04 DD step 22330499 load imb.: force 23.3% Step Time Lambda 22330500 446610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18145e+03 1.21425e+04 3.06864e+01 7.94938e+01 -9.13099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46292e+04 -1.53129e+04 -1.25818e+05 3.17143e+04 -9.41036e+04 Temperature Pressure (bar) Constr. rmsd 3.03362e+02 7.16258e+01 2.05154e-04 DD step 22330999 load imb.: force 18.3% Step Time Lambda 22331000 446620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16067e+03 1.20574e+04 3.56223e+01 4.25607e+01 -9.13388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48581e+04 -1.51601e+04 -1.26061e+05 3.16648e+04 -9.43959e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 5.06179e+01 1.96696e-04 DD step 22331499 load imb.: force 16.5% Step Time Lambda 22331500 446630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92002e+03 1.21428e+04 3.38040e+01 5.26760e+01 -9.07837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48835e+04 -1.51478e+04 -1.25666e+05 3.12893e+04 -9.43764e+04 Temperature Pressure (bar) Constr. rmsd 2.99297e+02 -1.72652e+00 1.95997e-04 DD step 22331999 load imb.: force 18.2% Step Time Lambda 22332000 446640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17083e+03 1.20754e+04 3.40463e+01 7.54310e+01 -9.13061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48292e+04 -1.52346e+04 -1.26014e+05 3.12448e+04 -9.47693e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 -1.39898e+01 2.01425e-04 DD step 22332499 load imb.: force 17.7% Step Time Lambda 22332500 446650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19738e+03 1.23756e+04 3.81342e+01 6.68546e+01 -9.10544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53735e+04 -1.53580e+04 -1.26108e+05 3.17587e+04 -9.43493e+04 Temperature Pressure (bar) Constr. rmsd 3.03788e+02 7.96215e+00 2.00621e-04 DD step 22332999 load imb.: force 17.7% Step Time Lambda 22333000 446660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32941e+03 1.23701e+04 3.33766e+01 6.11126e+01 -9.10823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53109e+04 -1.53335e+04 -1.25933e+05 3.11929e+04 -9.47398e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 -1.96075e+01 1.92966e-04 DD step 22333499 load imb.: force 18.5% Step Time Lambda 22333500 446670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13489e+03 1.22010e+04 3.82511e+01 8.19107e+01 -9.09591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50302e+04 -1.52200e+04 -1.25753e+05 3.18241e+04 -9.39293e+04 Temperature Pressure (bar) Constr. rmsd 3.04413e+02 -2.44358e+01 2.00460e-04 DD step 22333999 load imb.: force 18.6% Step Time Lambda 22334000 446680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12756e+03 1.21392e+04 3.98177e+01 5.87824e+01 -9.13211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46224e+04 -1.51816e+04 -1.25760e+05 3.13101e+04 -9.44498e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 4.75929e+01 2.10017e-04 DD step 22334499 load imb.: force 22.0% Step Time Lambda 22334500 446690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08139e+03 1.24187e+04 2.73059e+01 6.65449e+01 -9.10104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48176e+04 -1.53016e+04 -1.25536e+05 3.16882e+04 -9.38475e+04 Temperature Pressure (bar) Constr. rmsd 3.03113e+02 2.97287e+01 2.00152e-04 DD step 22334999 load imb.: force 21.3% Step Time Lambda 22335000 446700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15207e+03 1.22773e+04 3.18515e+01 6.21584e+01 -9.11034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45365e+04 -1.52171e+04 -1.25334e+05 3.08162e+04 -9.45174e+04 Temperature Pressure (bar) Constr. rmsd 2.94772e+02 -6.75650e+01 1.80984e-04 DD step 22335499 load imb.: force 16.7% Step Time Lambda 22335500 446710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23314e+03 1.21879e+04 3.15160e+01 7.32752e+01 -9.14047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46110e+04 -1.54148e+04 -1.25905e+05 3.10822e+04 -9.48225e+04 Temperature Pressure (bar) Constr. rmsd 2.97317e+02 3.49774e+01 1.90653e-04 DD step 22335999 load imb.: force 21.7% Step Time Lambda 22336000 446720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06828e+03 1.21678e+04 4.74912e+01 6.69116e+01 -9.13462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47631e+04 -1.53252e+04 -1.26084e+05 3.19121e+04 -9.41720e+04 Temperature Pressure (bar) Constr. rmsd 3.05255e+02 -5.58043e+01 1.92630e-04 DD step 22336499 load imb.: force 20.2% Step Time Lambda 22336500 446730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07206e+03 1.22107e+04 4.11476e+01 3.35613e+01 -9.13159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47031e+04 -1.53306e+04 -1.25992e+05 3.16610e+04 -9.43312e+04 Temperature Pressure (bar) Constr. rmsd 3.02853e+02 -6.71351e+01 2.03721e-04 DD step 22336999 load imb.: force 20.4% Step Time Lambda 22337000 446740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04301e+03 1.23402e+04 2.02683e+01 4.53020e+01 -9.12374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49123e+04 -1.54113e+04 -1.26112e+05 3.17478e+04 -9.43644e+04 Temperature Pressure (bar) Constr. rmsd 3.03683e+02 -6.90200e+01 2.00006e-04 DD step 22337499 load imb.: force 22.1% Step Time Lambda 22337500 446750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99345e+03 1.24509e+04 3.03213e+01 5.47038e+01 -9.14590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48889e+04 -1.52365e+04 -1.26055e+05 3.13743e+04 -9.46807e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 -1.72006e+01 1.96623e-04 DD step 22337999 load imb.: force 20.7% Step Time Lambda 22338000 446760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01291e+03 1.22015e+04 4.54925e+01 5.72391e+01 -9.08715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47829e+04 -1.53022e+04 -1.25639e+05 3.13968e+04 -9.42427e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 -3.29336e-01 1.89645e-04 DD step 22338499 load imb.: force 21.3% Step Time Lambda 22338500 446770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06443e+03 1.21555e+04 3.37920e+01 7.31211e+01 -9.13378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45496e+04 -1.52062e+04 -1.25767e+05 3.08751e+04 -9.48917e+04 Temperature Pressure (bar) Constr. rmsd 2.95335e+02 -2.28020e+01 2.02288e-04 DD step 22338999 load imb.: force 19.4% Step Time Lambda 22339000 446780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13275e+03 1.24176e+04 2.91160e+01 5.86682e+01 -9.09926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49433e+04 -1.53606e+04 -1.25658e+05 3.15752e+04 -9.40832e+04 Temperature Pressure (bar) Constr. rmsd 3.02033e+02 -6.82941e+01 2.04071e-04 DD step 22339499 load imb.: force 20.0% Step Time Lambda 22339500 446790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03224e+03 1.25340e+04 3.36140e+01 6.31630e+01 -9.09974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53406e+04 -1.54362e+04 -1.26111e+05 3.14110e+04 -9.47002e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 -5.97579e+01 2.01497e-04 DD step 22339999 load imb.: force 18.5% Step Time Lambda 22340000 446800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94115e+03 1.24696e+04 3.19953e+01 5.64845e+01 -9.01855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53912e+04 -1.53755e+04 -1.25453e+05 3.13129e+04 -9.41400e+04 Temperature Pressure (bar) Constr. rmsd 2.99523e+02 -4.61988e+01 1.87111e-04 DD step 22340499 load imb.: force 22.4% Step Time Lambda 22340500 446810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27966e+03 1.23611e+04 4.30680e+01 7.55733e+01 -9.10459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48695e+04 -1.53302e+04 -1.25486e+05 3.13505e+04 -9.41358e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 -7.12615e+01 1.89330e-04 DD step 22340999 load imb.: force 19.4% Step Time Lambda 22341000 446820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19816e+03 1.23147e+04 3.03361e+01 6.50067e+01 -9.11583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46510e+04 -1.52422e+04 -1.25443e+05 3.10609e+04 -9.43823e+04 Temperature Pressure (bar) Constr. rmsd 2.97113e+02 9.12123e+00 1.89687e-04 DD step 22341499 load imb.: force 20.2% Step Time Lambda 22341500 446830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98704e+03 1.23663e+04 3.47138e+01 4.94018e+01 -9.07294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46588e+04 -1.52577e+04 -1.25209e+05 3.18291e+04 -9.33794e+04 Temperature Pressure (bar) Constr. rmsd 3.04461e+02 6.81167e+01 1.86012e-04 DD step 22341999 load imb.: force 23.3% Step Time Lambda 22342000 446840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86931e+03 1.24885e+04 2.78716e+01 6.76330e+01 -9.09610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56539e+04 -1.51715e+04 -1.26333e+05 3.15018e+04 -9.48312e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 2.09617e+01 1.94481e-04 DD step 22342499 load imb.: force 19.4% Step Time Lambda 22342500 446850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94074e+03 1.22059e+04 2.82831e+01 4.40517e+01 -9.10903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48048e+04 -1.52698e+04 -1.25946e+05 3.10367e+04 -9.49094e+04 Temperature Pressure (bar) Constr. rmsd 2.96881e+02 -5.09913e+01 2.05531e-04 DD step 22342999 load imb.: force 20.9% Step Time Lambda 22343000 446860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17888e+03 1.23728e+04 2.58369e+01 4.93680e+01 -9.06752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51425e+04 -1.53854e+04 -1.25576e+05 3.14789e+04 -9.40973e+04 Temperature Pressure (bar) Constr. rmsd 3.01111e+02 -3.39182e+01 2.03870e-04 DD step 22343499 load imb.: force 19.1% Step Time Lambda 22343500 446870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20439e+03 1.22917e+04 1.82903e+01 7.05014e+01 -9.13422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42752e+04 -1.51927e+04 -1.25225e+05 3.07296e+04 -9.44956e+04 Temperature Pressure (bar) Constr. rmsd 2.93944e+02 -9.76211e+01 1.95019e-04 DD step 22343999 load imb.: force 18.8% Step Time Lambda 22344000 446880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31519e+03 1.23871e+04 3.36092e+01 4.63433e+01 -9.17643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48478e+04 -1.52572e+04 -1.26087e+05 3.13315e+04 -9.47555e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 -4.12912e+01 2.02174e-04 DD step 22344499 load imb.: force 20.1% Step Time Lambda 22344500 446890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05748e+03 1.20280e+04 2.15334e+01 4.65997e+01 -9.09472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42549e+04 -1.52439e+04 -1.25292e+05 3.17344e+04 -9.35579e+04 Temperature Pressure (bar) Constr. rmsd 3.03555e+02 1.96943e+01 2.00199e-04 DD step 22344999 load imb.: force 17.6% Step Time Lambda 22345000 446900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07748e+03 1.24012e+04 2.95497e+01 7.38553e+01 -9.09453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45994e+04 -1.51892e+04 -1.25152e+05 3.12924e+04 -9.38594e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 7.35910e+01 1.95926e-04 DD step 22345499 load imb.: force 20.2% Step Time Lambda 22345500 446910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80997e+03 1.25540e+04 2.10804e+01 6.58295e+01 -9.07195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54188e+04 -1.53978e+04 -1.26085e+05 3.15203e+04 -9.45649e+04 Temperature Pressure (bar) Constr. rmsd 3.01507e+02 -1.79180e+01 2.08578e-04 DD step 22345999 load imb.: force 19.6% Step Time Lambda 22346000 446920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24004e+03 1.22834e+04 2.05767e+01 5.52386e+01 -9.11098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51620e+04 -1.53130e+04 -1.25985e+05 3.10686e+04 -9.49168e+04 Temperature Pressure (bar) Constr. rmsd 2.97187e+02 4.05863e+01 1.90910e-04 DD step 22346499 load imb.: force 22.2% Step Time Lambda 22346500 446930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24106e+03 1.22289e+04 2.95266e+01 7.19762e+01 -9.15765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45001e+04 -1.53368e+04 -1.25842e+05 3.10593e+04 -9.47826e+04 Temperature Pressure (bar) Constr. rmsd 2.97098e+02 8.60458e+01 1.95695e-04 DD step 22346999 load imb.: force 19.8% Step Time Lambda 22347000 446940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01313e+03 1.22160e+04 3.10202e+01 5.98476e+01 -9.10502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49789e+04 -1.51154e+04 -1.25825e+05 3.09404e+04 -9.48841e+04 Temperature Pressure (bar) Constr. rmsd 2.95960e+02 -2.90298e+00 1.89931e-04 DD step 22347499 load imb.: force 20.1% Step Time Lambda 22347500 446950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01777e+03 1.21284e+04 2.59897e+01 4.91533e+01 -9.13333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47338e+04 -1.51675e+04 -1.26013e+05 3.09081e+04 -9.51052e+04 Temperature Pressure (bar) Constr. rmsd 2.95651e+02 -3.54548e+01 1.80134e-04 DD step 22347999 load imb.: force 19.1% Step Time Lambda 22348000 446960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95153e+03 1.22710e+04 4.41428e+01 5.46648e+01 -9.07096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48370e+04 -1.51357e+04 -1.25361e+05 3.14189e+04 -9.39420e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 8.89225e+01 2.06239e-04 DD step 22348499 load imb.: force 18.1% Step Time Lambda 22348500 446970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23845e+03 1.23240e+04 1.74513e+01 4.80327e+01 -9.09774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53208e+04 -1.54219e+04 -1.26092e+05 3.14011e+04 -9.46912e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 -5.71761e+01 1.98738e-04 DD step 22348999 load imb.: force 19.4% Step Time Lambda 22349000 446980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09939e+03 1.23279e+04 3.14352e+01 6.93160e+01 -9.08511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42808e+04 -1.51858e+04 -1.24790e+05 3.15693e+04 -9.32204e+04 Temperature Pressure (bar) Constr. rmsd 3.01976e+02 -6.09386e+00 2.00275e-04 DD step 22349499 load imb.: force 21.1% Step Time Lambda 22349500 446990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03195e+03 1.23448e+04 2.51029e+01 6.28364e+01 -9.11457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47031e+04 -1.53230e+04 -1.25707e+05 3.13117e+04 -9.43954e+04 Temperature Pressure (bar) Constr. rmsd 2.99511e+02 -2.48664e+01 1.85743e-04 DD step 22349999 load imb.: force 21.8% Step Time Lambda 22350000 447000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16085e+03 1.22771e+04 3.19202e+01 6.82936e+01 -9.08438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49325e+04 -1.53120e+04 -1.25550e+05 3.13831e+04 -9.41670e+04 Temperature Pressure (bar) Constr. rmsd 3.00195e+02 8.24550e+01 1.98942e-04 DD step 22350499 load imb.: force 21.2% Step Time Lambda 22350500 447010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79694e+03 1.23414e+04 4.96121e+01 6.21677e+01 -9.11042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46658e+04 -1.53480e+04 -1.25868e+05 3.11416e+04 -9.47262e+04 Temperature Pressure (bar) Constr. rmsd 2.97885e+02 -1.87939e+01 1.88994e-04 DD step 22350999 load imb.: force 21.3% Step Time Lambda 22351000 447020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12113e+03 1.23825e+04 2.63946e+01 4.56699e+01 -9.08927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55488e+04 -1.53754e+04 -1.26241e+05 3.12735e+04 -9.49676e+04 Temperature Pressure (bar) Constr. rmsd 2.99147e+02 -3.03785e+00 2.04420e-04 DD step 22351499 load imb.: force 20.6% Step Time Lambda 22351500 447030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17465e+03 1.22914e+04 3.45490e+01 5.01037e+01 -9.09186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50628e+04 -1.52108e+04 -1.25642e+05 3.07029e+04 -9.49387e+04 Temperature Pressure (bar) Constr. rmsd 2.93688e+02 3.97682e+01 1.97691e-04 DD step 22351999 load imb.: force 21.4% Step Time Lambda 22352000 447040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08746e+03 1.22137e+04 2.20666e+01 6.83102e+01 -9.12382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42914e+04 -1.51914e+04 -1.25329e+05 3.16814e+04 -9.36480e+04 Temperature Pressure (bar) Constr. rmsd 3.03048e+02 -2.21114e+01 1.96847e-04 DD step 22352499 load imb.: force 17.1% Step Time Lambda 22352500 447050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02052e+03 1.23351e+04 3.89700e+01 5.85037e+01 -9.10359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50432e+04 -1.52185e+04 -1.25844e+05 3.15516e+04 -9.42928e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 4.60339e+01 2.02758e-04 DD step 22352999 load imb.: force 20.9% Step Time Lambda 22353000 447060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91247e+03 1.23717e+04 1.92104e+01 5.40928e+01 -9.08648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48216e+04 -1.52337e+04 -1.25563e+05 3.09202e+04 -9.46424e+04 Temperature Pressure (bar) Constr. rmsd 2.95767e+02 4.21064e+00 1.85070e-04 DD step 22353499 load imb.: force 18.9% Step Time Lambda 22353500 447070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01801e+03 1.23748e+04 2.76327e+01 5.60654e+01 -9.11971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46721e+04 -1.53094e+04 -1.25702e+05 3.13291e+04 -9.43730e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 1.07955e+02 1.94149e-04 DD step 22353999 load imb.: force 19.1% Step Time Lambda 22354000 447080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10309e+03 1.23711e+04 2.71013e+01 5.81739e+01 -9.13941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45171e+04 -1.52452e+04 -1.25597e+05 3.16754e+04 -9.39215e+04 Temperature Pressure (bar) Constr. rmsd 3.02991e+02 1.71157e+00 2.06873e-04 DD step 22354499 load imb.: force 18.2% Step Time Lambda 22354500 447090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13160e+03 1.22871e+04 2.76047e+01 5.84884e+01 -9.11250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43000e+04 -1.53194e+04 -1.25240e+05 3.16644e+04 -9.35752e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 3.68893e+01 2.06614e-04 DD step 22354999 load imb.: force 19.4% Step Time Lambda 22355000 447100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17742e+03 1.22753e+04 2.66294e+01 4.38051e+01 -9.13227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47467e+04 -1.53046e+04 -1.25851e+05 3.17061e+04 -9.41447e+04 Temperature Pressure (bar) Constr. rmsd 3.03284e+02 7.16028e+01 2.00670e-04 DD step 22355499 load imb.: force 20.1% Step Time Lambda 22355500 447110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20165e+03 1.22594e+04 2.76954e+01 6.88888e+01 -9.12805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53058e+04 -1.53686e+04 -1.26397e+05 3.17136e+04 -9.46837e+04 Temperature Pressure (bar) Constr. rmsd 3.03356e+02 -2.85441e+01 2.04271e-04 DD step 22355999 load imb.: force 20.3% Step Time Lambda 22356000 447120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29163e+03 1.21523e+04 3.14177e+01 6.88328e+01 -9.16274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44805e+04 -1.53034e+04 -1.25867e+05 3.16033e+04 -9.42638e+04 Temperature Pressure (bar) Constr. rmsd 3.02301e+02 -3.05181e+01 2.07329e-04 DD step 22356499 load imb.: force 20.9% Step Time Lambda 22356500 447130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00188e+03 1.24553e+04 4.30671e+01 5.10663e+01 -9.10368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52937e+04 -1.54255e+04 -1.26205e+05 3.16030e+04 -9.46017e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 1.47130e+02 2.04397e-04 DD step 22356999 load imb.: force 18.4% Step Time Lambda 22357000 447140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07909e+03 1.22632e+04 1.85580e+01 7.01192e+01 -9.06748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48914e+04 -1.52665e+04 -1.25402e+05 3.15512e+04 -9.38505e+04 Temperature Pressure (bar) Constr. rmsd 3.01803e+02 5.05513e+01 1.89434e-04 DD step 22357499 load imb.: force 24.1% Step Time Lambda 22357500 447150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08509e+03 1.23925e+04 1.87600e+01 5.64938e+01 -9.10079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48783e+04 -1.52871e+04 -1.25620e+05 3.11393e+04 -9.44811e+04 Temperature Pressure (bar) Constr. rmsd 2.97863e+02 8.54008e+00 1.98001e-04 DD step 22357999 load imb.: force 19.3% Step Time Lambda 22358000 447160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93482e+03 1.20471e+04 3.03593e+01 6.83303e+01 -9.16494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38691e+04 -1.52029e+04 -1.25641e+05 3.17592e+04 -9.38817e+04 Temperature Pressure (bar) Constr. rmsd 3.03792e+02 -2.77146e+01 2.04933e-04 DD step 22358499 load imb.: force 17.2% Step Time Lambda 22358500 447170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96350e+03 1.23030e+04 5.81988e+01 4.78742e+01 -9.13019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50623e+04 -1.52288e+04 -1.26220e+05 3.16667e+04 -9.45538e+04 Temperature Pressure (bar) Constr. rmsd 3.02907e+02 -1.34716e+01 1.99238e-04 DD step 22358999 load imb.: force 18.2% Step Time Lambda 22359000 447180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94769e+03 1.23503e+04 4.03989e+01 4.94572e+01 -9.08362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53978e+04 -1.53388e+04 -1.26185e+05 3.13266e+04 -9.48586e+04 Temperature Pressure (bar) Constr. rmsd 2.99654e+02 -5.24945e-01 2.01502e-04 DD step 22359499 load imb.: force 19.3% Step Time Lambda 22359500 447190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97898e+03 1.22865e+04 4.68798e+01 7.61460e+01 -9.09108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53085e+04 -1.53450e+04 -1.26176e+05 3.13455e+04 -9.48302e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 1.15417e+01 1.94246e-04 DD step 22359999 load imb.: force 19.0% Step Time Lambda 22360000 447200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01376e+03 1.23337e+04 3.32385e+01 4.79855e+01 -9.11481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44135e+04 -1.52965e+04 -1.25429e+05 3.16008e+04 -9.38285e+04 Temperature Pressure (bar) Constr. rmsd 3.02277e+02 -2.93221e+01 2.00389e-04 DD step 22360499 load imb.: force 21.9% Step Time Lambda 22360500 447210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04239e+03 1.23203e+04 3.18058e+01 4.49566e+01 -9.11264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41547e+04 -1.51406e+04 -1.24982e+05 3.09936e+04 -9.39886e+04 Temperature Pressure (bar) Constr. rmsd 2.96469e+02 -4.94279e+01 1.87236e-04 DD step 22360999 load imb.: force 18.1% Step Time Lambda 22361000 447220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13427e+03 1.23523e+04 2.07253e+01 8.19014e+01 -9.10703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45438e+04 -1.52544e+04 -1.25279e+05 3.15813e+04 -9.36980e+04 Temperature Pressure (bar) Constr. rmsd 3.02091e+02 3.26049e+01 2.00783e-04 DD step 22361499 load imb.: force 19.5% Step Time Lambda 22361500 447230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35676e+03 1.21340e+04 2.94861e+01 5.41064e+01 -9.14181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46316e+04 -1.53552e+04 -1.25831e+05 3.14288e+04 -9.44017e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 3.91836e+01 1.95422e-04 DD step 22361999 load imb.: force 19.6% Step Time Lambda 22362000 447240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99456e+03 1.24578e+04 2.81892e+01 5.72493e+01 -9.12513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55263e+04 -1.53549e+04 -1.26595e+05 3.13138e+04 -9.52808e+04 Temperature Pressure (bar) Constr. rmsd 2.99532e+02 4.34543e+01 1.98153e-04 DD step 22362499 load imb.: force 18.0% Step Time Lambda 22362500 447250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09668e+03 1.21034e+04 4.05779e+01 5.73735e+01 -9.10443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50394e+04 -1.52659e+04 -1.26052e+05 3.10135e+04 -9.50382e+04 Temperature Pressure (bar) Constr. rmsd 2.96659e+02 3.10905e+01 1.94564e-04 DD step 22362999 load imb.: force 18.9% Step Time Lambda 22363000 447260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11040e+03 1.23181e+04 1.60400e+01 8.80346e+01 -9.11892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48747e+04 -1.54075e+04 -1.25939e+05 3.16938e+04 -9.42450e+04 Temperature Pressure (bar) Constr. rmsd 3.03167e+02 3.49577e+01 2.02633e-04 DD step 22363499 load imb.: force 19.4% Step Time Lambda 22363500 447270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96445e+03 1.22321e+04 2.45353e+01 6.53776e+01 -9.12104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48617e+04 -1.52612e+04 -1.26047e+05 3.16996e+04 -9.43472e+04 Temperature Pressure (bar) Constr. rmsd 3.03222e+02 1.05106e+01 1.88628e-04 DD step 22363999 load imb.: force 20.7% Step Time Lambda 22364000 447280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97796e+03 1.23272e+04 1.94817e+01 6.04195e+01 -9.08540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53931e+04 -1.53536e+04 -1.26216e+05 3.14075e+04 -9.48083e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 6.44595e+01 2.07015e-04 DD step 22364499 load imb.: force 21.3% Step Time Lambda 22364500 447290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13715e+03 1.23505e+04 2.79607e+01 5.99920e+01 -9.04306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59227e+04 -1.54445e+04 -1.26222e+05 3.10825e+04 -9.51397e+04 Temperature Pressure (bar) Constr. rmsd 2.97319e+02 3.82721e+01 1.88616e-04 DD step 22364999 load imb.: force 21.0% Step Time Lambda 22365000 447300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95664e+03 1.21300e+04 4.77650e+01 7.82086e+01 -9.05461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53651e+04 -1.52521e+04 -1.25951e+05 3.10756e+04 -9.48751e+04 Temperature Pressure (bar) Constr. rmsd 2.97253e+02 2.53094e+01 1.89485e-04 DD step 22365499 load imb.: force 20.3% Step Time Lambda 22365500 447310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09319e+03 1.21025e+04 2.99585e+01 5.57714e+01 -9.07025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50651e+04 -1.52238e+04 -1.25710e+05 3.09690e+04 -9.47410e+04 Temperature Pressure (bar) Constr. rmsd 2.96233e+02 1.70807e+01 1.85310e-04 DD step 22365999 load imb.: force 16.7% Step Time Lambda 22366000 447320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08752e+03 1.22634e+04 3.42351e+01 5.16787e+01 -9.12278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46486e+04 -1.52475e+04 -1.25687e+05 3.15010e+04 -9.41860e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 5.52748e+01 2.01973e-04 DD step 22366499 load imb.: force 22.0% Step Time Lambda 22366500 447330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02005e+03 1.21649e+04 3.05166e+01 5.57478e+01 -9.14837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44155e+04 -1.51833e+04 -1.25811e+05 3.16700e+04 -9.41414e+04 Temperature Pressure (bar) Constr. rmsd 3.02939e+02 -3.64327e+01 2.08536e-04 DD step 22366999 load imb.: force 20.4% Step Time Lambda 22367000 447340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26093e+03 1.21898e+04 2.76079e+01 6.58633e+01 -9.13755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48251e+04 -1.52530e+04 -1.25909e+05 3.08219e+04 -9.50874e+04 Temperature Pressure (bar) Constr. rmsd 2.94826e+02 -7.09756e+00 1.94346e-04 DD step 22367499 load imb.: force 19.3% Step Time Lambda 22367500 447350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01520e+03 1.23643e+04 3.13728e+01 7.05747e+01 -9.13008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46112e+04 -1.52675e+04 -1.25698e+05 3.16723e+04 -9.40257e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 3.68099e+01 1.98630e-04 DD step 22367999 load imb.: force 20.0% Step Time Lambda 22368000 447360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05248e+03 1.22523e+04 3.61049e+01 7.77343e+01 -9.07538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51621e+04 -1.52997e+04 -1.25797e+05 3.17602e+04 -9.40368e+04 Temperature Pressure (bar) Constr. rmsd 3.03802e+02 2.90127e+01 1.97866e-04 DD step 22368499 load imb.: force 19.3% Step Time Lambda 22368500 447370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12662e+03 1.19023e+04 3.03142e+01 5.50239e+01 -9.09346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46187e+04 -1.50325e+04 -1.25472e+05 3.13275e+04 -9.41440e+04 Temperature Pressure (bar) Constr. rmsd 2.99663e+02 2.99871e+00 1.89990e-04 DD step 22368999 load imb.: force 18.8% Step Time Lambda 22369000 447380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22231e+03 1.24230e+04 3.69382e+01 8.43089e+01 -9.17474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49506e+04 -1.53067e+04 -1.26238e+05 3.12560e+04 -9.49822e+04 Temperature Pressure (bar) Constr. rmsd 2.98978e+02 9.46669e+01 1.92105e-04 DD step 22369499 load imb.: force 18.5% Step Time Lambda 22369500 447390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96780e+03 1.23075e+04 2.21384e+01 6.67575e+01 -9.09704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53100e+04 -1.53199e+04 -1.26236e+05 3.15138e+04 -9.47223e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 4.45113e+01 1.87544e-04 DD step 22369999 load imb.: force 19.0% Step Time Lambda 22370000 447400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84031e+03 1.21252e+04 2.16393e+01 8.68468e+01 -9.11780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46463e+04 -1.51333e+04 -1.25884e+05 3.21787e+04 -9.37049e+04 Temperature Pressure (bar) Constr. rmsd 3.07805e+02 -5.03161e+01 1.93944e-04 DD step 22370499 load imb.: force 18.5% Step Time Lambda 22370500 447410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94011e+03 1.24835e+04 2.75777e+01 6.55735e+01 -9.15404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54557e+04 -1.54282e+04 -1.26908e+05 3.16706e+04 -9.52370e+04 Temperature Pressure (bar) Constr. rmsd 3.02945e+02 8.85428e+00 1.97791e-04 DD step 22370999 load imb.: force 19.4% Step Time Lambda 22371000 447420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97394e+03 1.24003e+04 2.35047e+01 5.49570e+01 -9.08440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49318e+04 -1.53913e+04 -1.25714e+05 3.12720e+04 -9.44425e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 -6.01710e+01 2.05635e-04 DD step 22371499 load imb.: force 19.1% Step Time Lambda 22371500 447430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06344e+03 1.23035e+04 2.30944e+01 5.98100e+01 -9.10449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48839e+04 -1.52338e+04 -1.25713e+05 3.14478e+04 -9.42649e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 -4.67876e+01 1.97890e-04 DD step 22371999 load imb.: force 18.4% Step Time Lambda 22372000 447440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16848e+03 1.21506e+04 1.51902e+01 5.89649e+01 -9.17757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48219e+04 -1.52174e+04 -1.26422e+05 3.12911e+04 -9.51307e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 -4.45083e+01 1.86930e-04 DD step 22372499 load imb.: force 19.3% Step Time Lambda 22372500 447450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09285e+03 1.22655e+04 2.18184e+01 7.50889e+01 -9.12632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53464e+04 -1.52741e+04 -1.26428e+05 3.12529e+04 -9.51755e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 -2.55750e+01 1.88491e-04 DD step 22372999 load imb.: force 21.7% Step Time Lambda 22373000 447460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16393e+03 1.21017e+04 3.32770e+01 3.59434e+01 -9.18166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48812e+04 -1.52179e+04 -1.26581e+05 3.10973e+04 -9.54835e+04 Temperature Pressure (bar) Constr. rmsd 2.97461e+02 -1.28633e+02 1.91220e-04 DD step 22373499 load imb.: force 19.4% Step Time Lambda 22373500 447470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00354e+03 1.23351e+04 2.67929e+01 4.67591e+01 -9.06889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52252e+04 -1.53882e+04 -1.25890e+05 3.11757e+04 -9.47143e+04 Temperature Pressure (bar) Constr. rmsd 2.98211e+02 -1.00696e+02 2.01697e-04 DD step 22373999 load imb.: force 20.1% Step Time Lambda 22374000 447480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14139e+03 1.23745e+04 2.93730e+01 6.41056e+01 -9.08535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48524e+04 -1.53150e+04 -1.25411e+05 3.17144e+04 -9.36971e+04 Temperature Pressure (bar) Constr. rmsd 3.03364e+02 -3.97434e+01 1.94999e-04 DD step 22374499 load imb.: force 18.5% Step Time Lambda 22374500 447490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02782e+03 1.20684e+04 3.99539e+01 3.40919e+01 -9.14971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44439e+04 -1.52066e+04 -1.25977e+05 3.11260e+04 -9.48515e+04 Temperature Pressure (bar) Constr. rmsd 2.97735e+02 -8.06387e+01 1.86743e-04 DD step 22374999 load imb.: force 19.9% Step Time Lambda 22375000 447500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32173e+03 1.22327e+04 3.95764e+01 5.48239e+01 -9.14214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46017e+04 -1.51175e+04 -1.25492e+05 3.11993e+04 -9.42924e+04 Temperature Pressure (bar) Constr. rmsd 2.98437e+02 3.05781e+01 2.03744e-04 DD step 22375499 load imb.: force 20.2% Step Time Lambda 22375500 447510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04200e+03 1.21434e+04 3.85697e+01 5.39850e+01 -9.10965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45706e+04 -1.51260e+04 -1.25515e+05 3.18536e+04 -9.36615e+04 Temperature Pressure (bar) Constr. rmsd 3.04695e+02 -1.27584e+01 1.97041e-04 DD step 22375999 load imb.: force 16.7% Step Time Lambda 22376000 447520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20330e+03 1.20259e+04 3.57689e+01 5.60713e+01 -9.04601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47738e+04 -1.51399e+04 -1.25053e+05 3.13771e+04 -9.36757e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 6.97157e+01 1.92555e-04 DD step 22376499 load imb.: force 19.3% Step Time Lambda 22376500 447530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29668e+03 1.23175e+04 3.02475e+01 5.70163e+01 -9.13739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46518e+04 -1.53556e+04 -1.25680e+05 3.16236e+04 -9.40561e+04 Temperature Pressure (bar) Constr. rmsd 3.02495e+02 9.68826e+00 2.00032e-04 DD step 22376999 load imb.: force 19.4% Step Time Lambda 22377000 447540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19209e+03 1.23338e+04 2.95165e+01 7.63832e+01 -9.12811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50407e+04 -1.53545e+04 -1.26045e+05 3.16153e+04 -9.44292e+04 Temperature Pressure (bar) Constr. rmsd 3.02416e+02 -6.68123e+01 1.99682e-04 DD step 22377499 load imb.: force 20.5% Step Time Lambda 22377500 447550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04055e+03 1.22950e+04 2.02750e+01 6.34885e+01 -9.13388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46223e+04 -1.52362e+04 -1.25778e+05 3.13603e+04 -9.44177e+04 Temperature Pressure (bar) Constr. rmsd 2.99977e+02 1.18208e+01 1.92592e-04 DD step 22377999 load imb.: force 22.4% Step Time Lambda 22378000 447560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23330e+03 1.22075e+04 1.74387e+01 5.34230e+01 -9.10752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45966e+04 -1.52501e+04 -1.25410e+05 3.13646e+04 -9.40456e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 4.65707e+01 1.98037e-04 DD step 22378499 load imb.: force 19.5% Step Time Lambda 22378500 447570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08122e+03 1.21773e+04 2.66142e+01 6.07853e+01 -9.19679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41529e+04 -1.50798e+04 -1.25855e+05 3.13092e+04 -9.45455e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 1.01066e+01 1.98745e-04 DD step 22378999 load imb.: force 17.2% Step Time Lambda 22379000 447580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14359e+03 1.23383e+04 2.92765e+01 7.86472e+01 -9.11688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47436e+04 -1.53537e+04 -1.25676e+05 3.11161e+04 -9.45602e+04 Temperature Pressure (bar) Constr. rmsd 2.97641e+02 -2.89964e+01 1.96160e-04 DD step 22379499 load imb.: force 17.9% Step Time Lambda 22379500 447590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25982e+03 1.23701e+04 3.00703e+01 6.44110e+01 -9.07359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52316e+04 -1.53489e+04 -1.25592e+05 3.13964e+04 -9.41956e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 5.61626e+01 1.91638e-04 DD step 22379999 load imb.: force 20.0% Step Time Lambda 22380000 447600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11020e+03 1.23225e+04 4.00954e+01 7.52350e+01 -9.09526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46253e+04 -1.53301e+04 -1.25360e+05 3.12992e+04 -9.40608e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 -3.52235e+00 1.99753e-04 DD step 22380499 load imb.: force 18.7% Step Time Lambda 22380500 447610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07308e+03 1.20870e+04 3.14262e+01 8.49200e+01 -9.15438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45226e+04 -1.52366e+04 -1.26027e+05 3.10499e+04 -9.49767e+04 Temperature Pressure (bar) Constr. rmsd 2.97008e+02 -4.51066e+00 1.94847e-04 DD step 22380999 load imb.: force 18.5% Step Time Lambda 22381000 447620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14901e+03 1.20604e+04 4.22645e+01 5.88292e+01 -9.13001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49061e+04 -1.52257e+04 -1.26121e+05 3.09442e+04 -9.51771e+04 Temperature Pressure (bar) Constr. rmsd 2.95997e+02 -3.19067e+01 1.85927e-04 DD step 22381499 load imb.: force 17.3% Step Time Lambda 22381500 447630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99705e+03 1.21060e+04 2.89691e+01 8.37446e+01 -9.14518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45041e+04 -1.51502e+04 -1.25890e+05 3.14713e+04 -9.44190e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 -6.38708e+00 1.92828e-04 DD step 22381999 load imb.: force 17.5% Step Time Lambda 22382000 447640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12460e+03 1.22114e+04 3.28919e+01 7.37042e+01 -9.06181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50457e+04 -1.52780e+04 -1.25499e+05 3.16773e+04 -9.38219e+04 Temperature Pressure (bar) Constr. rmsd 3.03009e+02 9.11712e+01 1.97290e-04 DD step 22382499 load imb.: force 20.3% Step Time Lambda 22382500 447650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14638e+03 1.22456e+04 2.13212e+01 6.01984e+01 -9.09509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49217e+04 -1.54362e+04 -1.25835e+05 3.11351e+04 -9.47000e+04 Temperature Pressure (bar) Constr. rmsd 2.97823e+02 7.68168e+01 1.85979e-04 DD step 22382999 load imb.: force 18.0% Step Time Lambda 22383000 447660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96134e+03 1.22526e+04 1.94140e+01 5.57276e+01 -9.13446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48813e+04 -1.51015e+04 -1.26038e+05 3.17716e+04 -9.42668e+04 Temperature Pressure (bar) Constr. rmsd 3.03910e+02 1.00685e+02 2.07708e-04 DD step 22383499 load imb.: force 19.6% Step Time Lambda 22383500 447670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95020e+03 1.24230e+04 2.56492e+01 7.60180e+01 -9.06998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51328e+04 -1.52795e+04 -1.25637e+05 3.11520e+04 -9.44853e+04 Temperature Pressure (bar) Constr. rmsd 2.97984e+02 -6.85110e+00 1.82895e-04 DD step 22383999 load imb.: force 20.9% Step Time Lambda 22384000 447680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94061e+03 1.22367e+04 4.43284e+01 5.17042e+01 -9.13838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52270e+04 -1.52797e+04 -1.26617e+05 3.07875e+04 -9.58297e+04 Temperature Pressure (bar) Constr. rmsd 2.94497e+02 -6.95412e+00 1.85882e-04 DD step 22384499 load imb.: force 20.1% Step Time Lambda 22384500 447690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03824e+03 1.20843e+04 2.17740e+01 5.35664e+01 -9.09248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49852e+04 -1.52964e+04 -1.26008e+05 3.14397e+04 -9.45688e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 -3.38775e+01 1.98964e-04 DD step 22384999 load imb.: force 19.0% Step Time Lambda 22385000 447700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05855e+03 1.23165e+04 5.03506e+01 6.61110e+01 -9.10006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47280e+04 -1.52888e+04 -1.25526e+05 3.14560e+04 -9.40700e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 -1.41010e+01 1.89332e-04 DD step 22385499 load imb.: force 18.8% Step Time Lambda 22385500 447710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09358e+03 1.21696e+04 3.20054e+01 4.75970e+01 -9.14183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41676e+04 -1.52253e+04 -1.25468e+05 3.13948e+04 -9.40736e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 5.81956e+01 1.89845e-04 DD step 22385999 load imb.: force 21.4% Step Time Lambda 22386000 447720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00774e+03 1.22275e+04 1.76882e+01 1.16345e+02 -9.12296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45713e+04 -1.52469e+04 -1.25679e+05 3.14955e+04 -9.41831e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 -1.75557e+01 1.87775e-04 DD step 22386499 load imb.: force 18.7% Step Time Lambda 22386500 447730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03057e+03 1.21899e+04 2.25035e+01 5.44058e+01 -9.09469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47259e+04 -1.52486e+04 -1.25624e+05 3.16063e+04 -9.40177e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 -1.91038e+01 2.11180e-04 DD step 22386999 load imb.: force 17.0% Step Time Lambda 22387000 447740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94340e+03 1.22528e+04 1.80753e+01 6.05793e+01 -9.15943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50097e+04 -1.52373e+04 -1.26566e+05 3.11917e+04 -9.53747e+04 Temperature Pressure (bar) Constr. rmsd 2.98364e+02 5.55205e+01 1.90367e-04 DD step 22387499 load imb.: force 20.7% Step Time Lambda 22387500 447750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27303e+03 1.21245e+04 2.91208e+01 5.66915e+01 -9.17899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48206e+04 -1.53158e+04 -1.26443e+05 3.15394e+04 -9.49036e+04 Temperature Pressure (bar) Constr. rmsd 3.01689e+02 1.62407e+01 1.94008e-04 DD step 22387999 load imb.: force 23.2% Step Time Lambda 22388000 447760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01208e+03 1.21344e+04 3.86453e+01 6.91686e+01 -9.09710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49389e+04 -1.52181e+04 -1.25874e+05 3.09640e+04 -9.49097e+04 Temperature Pressure (bar) Constr. rmsd 2.96186e+02 -6.04406e+01 1.86771e-04 DD step 22388499 load imb.: force 21.4% Step Time Lambda 22388500 447770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01804e+03 1.24238e+04 2.73734e+01 6.71998e+01 -9.08789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53496e+04 -1.54242e+04 -1.26116e+05 3.17961e+04 -9.43202e+04 Temperature Pressure (bar) Constr. rmsd 3.04145e+02 -3.03697e+01 2.06255e-04 DD step 22388999 load imb.: force 18.6% Step Time Lambda 22389000 447780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97978e+03 1.21062e+04 2.81104e+01 6.25081e+01 -9.11756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47217e+04 -1.52247e+04 -1.25945e+05 3.15365e+04 -9.44088e+04 Temperature Pressure (bar) Constr. rmsd 3.01662e+02 5.32066e+01 2.00956e-04 DD step 22389499 load imb.: force 18.8% Step Time Lambda 22389500 447790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01001e+03 1.20138e+04 2.71756e+01 4.59928e+01 -9.18518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51633e+04 -1.51216e+04 -1.27040e+05 3.16029e+04 -9.54368e+04 Temperature Pressure (bar) Constr. rmsd 3.02297e+02 4.65725e+01 1.77670e-04 DD step 22389999 load imb.: force 22.3% Step Time Lambda 22390000 447800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05102e+03 1.23711e+04 1.19541e+01 5.04229e+01 -9.07446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49157e+04 -1.53241e+04 -1.25500e+05 3.11331e+04 -9.43669e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 5.33932e+00 2.04228e-04 DD step 22390499 load imb.: force 20.0% Step Time Lambda 22390500 447810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11240e+03 1.21556e+04 1.49353e+01 6.92402e+01 -9.17113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49343e+04 -1.53044e+04 -1.26598e+05 3.11379e+04 -9.54598e+04 Temperature Pressure (bar) Constr. rmsd 2.97850e+02 -2.46233e+01 1.85604e-04 DD step 22390999 load imb.: force 18.9% Step Time Lambda 22391000 447820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23282e+03 1.22507e+04 2.15837e+01 5.18465e+01 -9.11556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51251e+04 -1.54646e+04 -1.26188e+05 3.13515e+04 -9.48368e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 3.74710e+01 1.95794e-04 DD step 22391499 load imb.: force 16.9% Step Time Lambda 22391500 447830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28649e+03 1.22104e+04 3.17517e+01 5.77497e+01 -9.15675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45570e+04 -1.52856e+04 -1.25824e+05 3.13780e+04 -9.44457e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 -2.29727e+01 1.97139e-04 DD step 22391999 load imb.: force 16.0% Step Time Lambda 22392000 447840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25618e+03 1.19685e+04 2.84830e+01 5.11915e+01 -9.18586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41152e+04 -1.51521e+04 -1.25822e+05 3.12771e+04 -9.45444e+04 Temperature Pressure (bar) Constr. rmsd 2.99181e+02 -8.65106e+01 1.89299e-04 DD step 22392499 load imb.: force 17.0% Step Time Lambda 22392500 447850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99313e+03 1.20945e+04 3.54709e+01 7.98309e+01 -9.12081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49447e+04 -1.51450e+04 -1.26095e+05 3.13590e+04 -9.47359e+04 Temperature Pressure (bar) Constr. rmsd 2.99964e+02 1.71983e+01 1.98568e-04 DD step 22392999 load imb.: force 18.7% Step Time Lambda 22393000 447860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10193e+03 1.22740e+04 3.69066e+01 5.82900e+01 -9.14518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46329e+04 -1.51893e+04 -1.25803e+05 3.13458e+04 -9.44570e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 -3.98337e+01 1.93859e-04 DD step 22393499 load imb.: force 17.6% Step Time Lambda 22393500 447870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21104e+03 1.22220e+04 3.80311e+01 6.32285e+01 -9.12916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42885e+04 -1.52939e+04 -1.25340e+05 3.10127e+04 -9.43270e+04 Temperature Pressure (bar) Constr. rmsd 2.96652e+02 -4.41502e+01 2.00252e-04 DD step 22393999 load imb.: force 18.0% Step Time Lambda 22394000 447880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13063e+03 1.21705e+04 2.37988e+01 3.85494e+01 -9.12310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44518e+04 -1.52079e+04 -1.25527e+05 3.15651e+04 -9.39621e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 -3.60737e+01 2.01233e-04 DD step 22394499 load imb.: force 21.0% Step Time Lambda 22394500 447890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06398e+03 1.22830e+04 1.50593e+01 6.72650e+01 -9.08341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49981e+04 -1.54153e+04 -1.25818e+05 3.13300e+04 -9.44882e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 5.04979e+01 1.91533e-04 DD step 22394999 load imb.: force 19.7% Step Time Lambda 22395000 447900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90572e+03 1.22703e+04 3.12599e+01 6.92623e+01 -9.13817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45109e+04 -1.52326e+04 -1.25849e+05 3.17408e+04 -9.41078e+04 Temperature Pressure (bar) Constr. rmsd 3.03616e+02 -6.69772e+01 1.91665e-04 DD step 22395499 load imb.: force 19.9% Step Time Lambda 22395500 447910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13411e+03 1.21428e+04 2.97574e+01 5.23123e+01 -9.10168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46017e+04 -1.53138e+04 -1.25573e+05 3.15328e+04 -9.40405e+04 Temperature Pressure (bar) Constr. rmsd 3.01627e+02 -3.20868e+00 2.06882e-04 DD step 22395999 load imb.: force 16.8% Step Time Lambda 22396000 447920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11878e+03 1.22447e+04 2.32094e+01 6.42496e+01 -9.12074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42903e+04 -1.52251e+04 -1.25272e+05 3.12641e+04 -9.40077e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 -1.14498e+02 1.83774e-04 DD step 22396499 load imb.: force 19.6% Step Time Lambda 22396500 447930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16391e+03 1.19566e+04 2.17041e+01 6.51942e+01 -9.11499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43210e+04 -1.52330e+04 -1.25497e+05 3.10676e+04 -9.44290e+04 Temperature Pressure (bar) Constr. rmsd 2.97176e+02 1.71419e+01 2.00588e-04 DD step 22396999 load imb.: force 18.5% Step Time Lambda 22397000 447940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99565e+03 1.22269e+04 2.91608e+01 7.09029e+01 -9.07400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47328e+04 -1.53146e+04 -1.25465e+05 3.16252e+04 -9.38396e+04 Temperature Pressure (bar) Constr. rmsd 3.02510e+02 4.43748e+01 1.88370e-04 DD step 22397499 load imb.: force 17.5% Step Time Lambda 22397500 447950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08937e+03 1.24914e+04 2.98573e+01 6.88886e+01 -9.10864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52550e+04 -1.54500e+04 -1.26112e+05 3.09755e+04 -9.51364e+04 Temperature Pressure (bar) Constr. rmsd 2.96296e+02 2.21926e+01 1.97148e-04 DD step 22397999 load imb.: force 17.3% Step Time Lambda 22398000 447960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04274e+03 1.22325e+04 3.78174e+01 5.05844e+01 -9.07877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44657e+04 -1.52843e+04 -1.25174e+05 3.12340e+04 -9.39401e+04 Temperature Pressure (bar) Constr. rmsd 2.98769e+02 5.95359e+01 1.86732e-04 DD step 22398499 load imb.: force 19.8% Step Time Lambda 22398500 447970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06453e+03 1.21954e+04 2.19639e+01 5.69696e+01 -9.14451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40250e+04 -1.52777e+04 -1.25409e+05 3.15275e+04 -9.38814e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 5.32295e+01 1.95851e-04 DD step 22398999 load imb.: force 19.0% Step Time Lambda 22399000 447980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94475e+03 1.23649e+04 2.17624e+01 6.15932e+01 -9.12287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46244e+04 -1.53591e+04 -1.25819e+05 3.18048e+04 -9.40144e+04 Temperature Pressure (bar) Constr. rmsd 3.04229e+02 -9.06617e+01 1.79721e-04 DD step 22399499 load imb.: force 17.7% Step Time Lambda 22399500 447990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37300e+03 1.20811e+04 3.12030e+01 9.28159e+01 -9.14820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45197e+04 -1.53349e+04 -1.25758e+05 3.14758e+04 -9.42826e+04 Temperature Pressure (bar) Constr. rmsd 3.01082e+02 -3.28169e+00 1.93129e-04 DD step 22399999 load imb.: force 19.0% Step Time Lambda 22400000 448000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90129e+03 1.22514e+04 1.52845e+01 5.76937e+01 -9.03460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46412e+04 -1.52317e+04 -1.24993e+05 3.09514e+04 -9.40420e+04 Temperature Pressure (bar) Constr. rmsd 2.96065e+02 2.57409e+01 1.85774e-04 DD step 22400499 load imb.: force 18.7% Step Time Lambda 22400500 448010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02501e+03 1.20936e+04 2.74108e+01 4.61500e+01 -9.13329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40209e+04 -1.51347e+04 -1.25296e+05 3.12975e+04 -9.39988e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 8.17377e+01 1.90263e-04 DD step 22400999 load imb.: force 20.0% Step Time Lambda 22401000 448020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89988e+03 1.19128e+04 4.41481e+01 7.81480e+01 -9.09436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39689e+04 -1.50140e+04 -1.24992e+05 3.15373e+04 -9.34543e+04 Temperature Pressure (bar) Constr. rmsd 3.01669e+02 -3.99893e+01 1.96403e-04 DD step 22401499 load imb.: force 20.0% Step Time Lambda 22401500 448030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16005e+03 1.21533e+04 2.18174e+01 7.59973e+01 -9.12003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45221e+04 -1.52979e+04 -1.25609e+05 3.12306e+04 -9.43786e+04 Temperature Pressure (bar) Constr. rmsd 2.98736e+02 2.85362e+01 2.02477e-04 DD step 22401999 load imb.: force 18.5% Step Time Lambda 22402000 448040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25696e+03 1.22637e+04 3.75879e+01 6.41859e+01 -9.17087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52512e+04 -1.53852e+04 -1.26723e+05 3.11780e+04 -9.55447e+04 Temperature Pressure (bar) Constr. rmsd 2.98233e+02 1.61162e+01 2.03625e-04 DD step 22402499 load imb.: force 19.0% Step Time Lambda 22402500 448050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11582e+03 1.20140e+04 3.43760e+01 4.64121e+01 -9.08928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45194e+04 -1.52702e+04 -1.25472e+05 3.17322e+04 -9.37396e+04 Temperature Pressure (bar) Constr. rmsd 3.03534e+02 -1.70421e+01 1.93035e-04 DD step 22402999 load imb.: force 18.3% Step Time Lambda 22403000 448060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00864e+03 1.25335e+04 3.34022e+01 6.09399e+01 -9.03158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58820e+04 -1.55414e+04 -1.26103e+05 3.14340e+04 -9.46687e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 4.91082e+01 1.99336e-04 DD step 22403499 load imb.: force 20.4% Step Time Lambda 22403500 448070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13579e+03 1.23425e+04 2.78362e+01 7.62409e+01 -9.17163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.53254e+04 -1.26221e+05 3.17901e+04 -9.44311e+04 Temperature Pressure (bar) Constr. rmsd 3.04088e+02 -8.45490e+01 1.98099e-04 DD step 22403999 load imb.: force 16.9% Step Time Lambda 22404000 448080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20258e+03 1.20812e+04 4.15649e+01 5.61783e+01 -9.10797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45646e+04 -1.51689e+04 -1.25432e+05 3.15918e+04 -9.38400e+04 Temperature Pressure (bar) Constr. rmsd 3.02191e+02 3.05781e+01 1.89064e-04 DD step 22404499 load imb.: force 18.0% Step Time Lambda 22404500 448090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11687e+03 1.22673e+04 2.39920e+01 5.08969e+01 -9.12648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49087e+04 -1.52403e+04 -1.25955e+05 3.11730e+04 -9.47818e+04 Temperature Pressure (bar) Constr. rmsd 2.98185e+02 -4.92471e+01 1.95177e-04 DD step 22404999 load imb.: force 19.2% Step Time Lambda 22405000 448100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88814e+03 1.21545e+04 2.33283e+01 5.41851e+01 -9.11141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43944e+04 -1.52313e+04 -1.25620e+05 3.11549e+04 -9.44648e+04 Temperature Pressure (bar) Constr. rmsd 2.98012e+02 -5.95297e+01 1.90590e-04 DD step 22405499 load imb.: force 19.6% Step Time Lambda 22405500 448110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09045e+03 1.20574e+04 2.06331e+01 5.71832e+01 -9.12895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43486e+04 -1.52016e+04 -1.25614e+05 3.10215e+04 -9.45926e+04 Temperature Pressure (bar) Constr. rmsd 2.96736e+02 1.27277e+01 1.93599e-04 DD step 22405999 load imb.: force 18.7% Step Time Lambda 22406000 448120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21165e+03 1.22332e+04 3.04644e+01 4.91853e+01 -9.09582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52546e+04 -1.53505e+04 -1.26039e+05 3.09947e+04 -9.50441e+04 Temperature Pressure (bar) Constr. rmsd 2.96479e+02 2.03126e+01 1.81100e-04 DD step 22406499 load imb.: force 21.3% Step Time Lambda 22406500 448130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22247e+03 1.22701e+04 2.09086e+01 5.99026e+01 -9.13602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50264e+04 -1.53563e+04 -1.26169e+05 3.16218e+04 -9.45476e+04 Temperature Pressure (bar) Constr. rmsd 3.02478e+02 6.72511e+01 1.99264e-04 DD step 22406999 load imb.: force 16.9% Step Time Lambda 22407000 448140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06952e+03 1.20074e+04 3.14499e+01 7.36147e+01 -9.16607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49156e+04 -1.51826e+04 -1.26577e+05 3.07491e+04 -9.58278e+04 Temperature Pressure (bar) Constr. rmsd 2.94130e+02 4.18396e+01 2.01309e-04 DD step 22407499 load imb.: force 20.0% Step Time Lambda 22407500 448150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84602e+03 1.23284e+04 3.80429e+01 5.99187e+01 -9.13396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47413e+04 -1.52278e+04 -1.26036e+05 3.14907e+04 -9.45456e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 7.22298e-01 1.90568e-04 DD step 22407999 load imb.: force 19.7% Step Time Lambda 22408000 448160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02582e+03 1.20199e+04 2.41742e+01 5.26149e+01 -9.13767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44657e+04 -1.51118e+04 -1.25832e+05 3.15132e+04 -9.43186e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 6.19273e+01 2.08208e-04 DD step 22408499 load imb.: force 17.1% Step Time Lambda 22408500 448170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95489e+03 1.21593e+04 1.73879e+01 6.97771e+01 -9.06815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47269e+04 -1.51321e+04 -1.25339e+05 3.18132e+04 -9.35260e+04 Temperature Pressure (bar) Constr. rmsd 3.04309e+02 -1.93407e+00 1.96865e-04 DD step 22408999 load imb.: force 18.8% Step Time Lambda 22409000 448180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10041e+03 1.23694e+04 2.52698e+01 7.02403e+01 -9.16449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49412e+04 -1.53312e+04 -1.26352e+05 3.10872e+04 -9.52648e+04 Temperature Pressure (bar) Constr. rmsd 2.97364e+02 6.05828e+01 2.02461e-04 DD step 22409499 load imb.: force 18.8% Step Time Lambda 22409500 448190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02251e+03 1.23324e+04 2.33312e+01 6.02235e+01 -9.09421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45170e+04 -1.52910e+04 -1.25312e+05 3.13694e+04 -9.39422e+04 Temperature Pressure (bar) Constr. rmsd 3.00064e+02 -5.19382e+01 1.95410e-04 DD step 22409999 load imb.: force 18.2% Step Time Lambda 22410000 448200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05624e+03 1.22110e+04 2.95443e+01 3.37399e+01 -9.15398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50528e+04 -1.53650e+04 -1.26627e+05 3.17150e+04 -9.49120e+04 Temperature Pressure (bar) Constr. rmsd 3.03370e+02 -2.29818e+01 2.06734e-04 DD step 22410499 load imb.: force 17.9% Step Time Lambda 22410500 448210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12195e+03 1.24404e+04 2.66166e+01 7.50907e+01 -9.14291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57617e+04 -1.53872e+04 -1.26914e+05 3.19067e+04 -9.50073e+04 Temperature Pressure (bar) Constr. rmsd 3.05203e+02 -5.08214e+01 2.07146e-04 DD step 22410999 load imb.: force 18.3% Step Time Lambda 22411000 448220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99910e+03 1.21303e+04 2.67751e+01 7.44446e+01 -9.07670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51163e+04 -1.51255e+04 -1.25778e+05 3.16234e+04 -9.41548e+04 Temperature Pressure (bar) Constr. rmsd 3.02493e+02 -9.22244e+01 1.92509e-04 DD step 22411499 load imb.: force 18.1% Step Time Lambda 22411500 448230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11850e+03 1.23907e+04 2.39688e+01 6.78086e+01 -9.10020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54058e+04 -1.54188e+04 -1.26226e+05 3.11241e+04 -9.51015e+04 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 7.18778e+01 1.97734e-04 DD step 22411999 load imb.: force 18.3% Step Time Lambda 22412000 448240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08439e+03 1.24099e+04 3.03462e+01 5.69867e+01 -9.12842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49288e+04 -1.53424e+04 -1.25974e+05 3.12335e+04 -9.47402e+04 Temperature Pressure (bar) Constr. rmsd 2.98763e+02 2.13438e+01 1.91873e-04 DD step 22412499 load imb.: force 20.7% Step Time Lambda 22412500 448250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15805e+03 1.21282e+04 3.68297e+01 5.71994e+01 -9.11611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41439e+04 -1.52133e+04 -1.25138e+05 3.13466e+04 -9.37915e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 -1.06016e+01 1.92522e-04 DD step 22412999 load imb.: force 18.4% Step Time Lambda 22413000 448260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18002e+03 1.22800e+04 3.26271e+01 5.12928e+01 -9.17370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46189e+04 -1.53914e+04 -1.26203e+05 3.13142e+04 -9.48892e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 -9.62919e+01 1.85277e-04 DD step 22413499 load imb.: force 19.0% Step Time Lambda 22413500 448270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22309e+03 1.22415e+04 2.80639e+01 4.29429e+01 -9.12566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49393e+04 -1.52655e+04 -1.25926e+05 3.12420e+04 -9.46838e+04 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 -9.45853e+00 1.96112e-04 DD step 22413999 load imb.: force 18.8% Step Time Lambda 22414000 448280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07086e+03 1.22466e+04 1.97576e+01 6.73358e+01 -9.10603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45916e+04 -1.53054e+04 -1.25553e+05 3.11134e+04 -9.44394e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 -9.38149e+01 1.93107e-04 DD step 22414499 load imb.: force 17.2% Step Time Lambda 22414500 448290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22339e+03 1.21075e+04 3.15444e+01 6.81062e+01 -9.08334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45382e+04 -1.52961e+04 -1.25237e+05 3.11084e+04 -9.41287e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 -1.31312e+01 1.94902e-04 DD step 22414999 load imb.: force 23.1% Step Time Lambda 22415000 448300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26259e+03 1.22679e+04 2.49443e+01 5.49562e+01 -9.08997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45224e+04 -1.52705e+04 -1.25082e+05 3.13782e+04 -9.37040e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 -1.94563e+01 1.90213e-04 DD step 22415499 load imb.: force 20.2% Step Time Lambda 22415500 448310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08504e+03 1.23142e+04 2.62044e+01 6.34846e+01 -9.10641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48236e+04 -1.52103e+04 -1.25609e+05 3.13452e+04 -9.42639e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 6.81984e+01 1.89100e-04 DD step 22415999 load imb.: force 17.3% Step Time Lambda 22416000 448320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04251e+03 1.22851e+04 3.05798e+01 4.44406e+01 -9.10102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49892e+04 -1.52300e+04 -1.25827e+05 3.11420e+04 -9.46847e+04 Temperature Pressure (bar) Constr. rmsd 2.97888e+02 -1.22114e+01 2.06470e-04 DD step 22416499 load imb.: force 20.3% Step Time Lambda 22416500 448330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03894e+03 1.21267e+04 2.21874e+01 8.91058e+01 -9.12735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49304e+04 -1.52197e+04 -1.26147e+05 3.15670e+04 -9.45797e+04 Temperature Pressure (bar) Constr. rmsd 3.01954e+02 -6.28864e+01 1.97254e-04 DD step 22416999 load imb.: force 20.0% Step Time Lambda 22417000 448340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15032e+03 1.23722e+04 3.41870e+01 5.55466e+01 -9.11685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50710e+04 -1.53977e+04 -1.26025e+05 3.15121e+04 -9.45129e+04 Temperature Pressure (bar) Constr. rmsd 3.01429e+02 6.98303e+00 1.99639e-04 DD step 22417499 load imb.: force 19.5% Step Time Lambda 22417500 448350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06171e+03 1.20912e+04 2.80903e+01 6.16799e+01 -9.15362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47337e+04 -1.51599e+04 -1.26187e+05 3.13457e+04 -9.48415e+04 Temperature Pressure (bar) Constr. rmsd 2.99837e+02 1.16221e+02 1.99002e-04 DD step 22417999 load imb.: force 19.9% Step Time Lambda 22418000 448360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16265e+03 1.20184e+04 2.72104e+01 5.15151e+01 -9.12088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50853e+04 -1.52221e+04 -1.26256e+05 3.09670e+04 -9.52894e+04 Temperature Pressure (bar) Constr. rmsd 2.96214e+02 7.47758e+01 1.91083e-04 DD step 22418499 load imb.: force 17.9% Step Time Lambda 22418500 448370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19714e+03 1.21103e+04 3.60160e+01 4.94154e+01 -9.13734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44357e+04 -1.52230e+04 -1.25639e+05 3.16780e+04 -9.39613e+04 Temperature Pressure (bar) Constr. rmsd 3.03015e+02 -8.28598e+00 1.97789e-04 DD step 22418999 load imb.: force 23.4% Step Time Lambda 22419000 448380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96341e+03 1.21249e+04 2.41130e+01 5.65348e+01 -9.14350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47799e+04 -1.51112e+04 -1.26157e+05 3.12228e+04 -9.49344e+04 Temperature Pressure (bar) Constr. rmsd 2.98661e+02 -1.45299e+01 2.06068e-04 DD step 22419499 load imb.: force 18.1% Step Time Lambda 22419500 448390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93236e+03 1.22325e+04 2.86708e+01 6.71770e+01 -9.12333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49243e+04 -1.51559e+04 -1.26053e+05 3.09386e+04 -9.51142e+04 Temperature Pressure (bar) Constr. rmsd 2.95943e+02 3.75970e+01 1.88400e-04 DD step 22419999 load imb.: force 18.0% Step Time Lambda 22420000 448400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98676e+03 1.19687e+04 3.44600e+01 4.54397e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44337e+04 -1.51875e+04 -1.25870e+05 3.17652e+04 -9.41050e+04 Temperature Pressure (bar) Constr. rmsd 3.03849e+02 -1.00697e+02 1.93678e-04 DD step 22420499 load imb.: force 17.9% Step Time Lambda 22420500 448410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00802e+03 1.25031e+04 5.06631e+01 4.49418e+01 -9.09687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52723e+04 -1.53791e+04 -1.26013e+05 3.12451e+04 -9.47683e+04 Temperature Pressure (bar) Constr. rmsd 2.98875e+02 5.13912e+00 1.88014e-04 DD step 22420999 load imb.: force 21.2% Step Time Lambda 22421000 448420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11200e+03 1.24403e+04 2.51603e+01 5.52661e+01 -9.09958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49546e+04 -1.53816e+04 -1.25699e+05 3.15078e+04 -9.41915e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 4.27535e+00 2.09387e-04 DD step 22421499 load imb.: force 21.7% Step Time Lambda 22421500 448430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28933e+03 1.23515e+04 1.87402e+01 7.79765e+01 -9.14129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53297e+04 -1.54569e+04 -1.26462e+05 3.07461e+04 -9.57158e+04 Temperature Pressure (bar) Constr. rmsd 2.94101e+02 4.09217e+01 2.00584e-04 DD step 22421999 load imb.: force 20.9% Step Time Lambda 22422000 448440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78538e+03 1.22841e+04 1.82889e+01 9.80272e+01 -9.08278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45532e+04 -1.51362e+04 -1.25331e+05 3.10255e+04 -9.43058e+04 Temperature Pressure (bar) Constr. rmsd 2.96774e+02 -5.72763e+01 2.02826e-04 DD step 22422499 load imb.: force 19.4% Step Time Lambda 22422500 448450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20563e+03 1.22485e+04 2.25302e+01 6.00511e+01 -9.20640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50292e+04 -1.53531e+04 -1.26910e+05 3.20464e+04 -9.48632e+04 Temperature Pressure (bar) Constr. rmsd 3.06539e+02 -3.31490e+01 2.08249e-04 DD step 22422999 load imb.: force 17.4% Step Time Lambda 22423000 448460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03259e+03 1.20032e+04 2.22104e+01 5.53066e+01 -9.15212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39306e+04 -1.51682e+04 -1.25507e+05 3.17390e+04 -9.37677e+04 Temperature Pressure (bar) Constr. rmsd 3.03599e+02 2.30479e+01 1.98041e-04 DD step 22423499 load imb.: force 15.7% Step Time Lambda 22423500 448470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13474e+03 1.22514e+04 2.73447e+01 7.95844e+01 -9.07815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49510e+04 -1.52942e+04 -1.25534e+05 3.14671e+04 -9.40665e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 3.27335e+01 2.00943e-04 DD step 22423999 load imb.: force 21.9% Step Time Lambda 22424000 448480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13842e+03 1.21297e+04 3.28108e+01 7.15159e+01 -9.10235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41962e+04 -1.52018e+04 -1.25049e+05 3.10594e+04 -9.39896e+04 Temperature Pressure (bar) Constr. rmsd 2.97098e+02 6.46340e+01 1.85345e-04 DD step 22424499 load imb.: force 17.5% Step Time Lambda 22424500 448490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19497e+03 1.21815e+04 4.57114e+01 5.94123e+01 -9.14800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48019e+04 -1.52514e+04 -1.26052e+05 3.15209e+04 -9.45308e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 -7.08043e+01 1.94015e-04 DD step 22424999 load imb.: force 19.6% Step Time Lambda 22425000 448500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17030e+03 1.22412e+04 1.46258e+01 7.05464e+01 -9.11528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47537e+04 -1.52430e+04 -1.25653e+05 3.13518e+04 -9.43010e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 2.67456e+01 1.92254e-04 DD step 22425499 load imb.: force 18.7% Step Time Lambda 22425500 448510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12348e+03 1.21459e+04 2.40260e+01 5.09129e+01 -9.08178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52127e+04 -1.53135e+04 -1.26000e+05 3.08874e+04 -9.51122e+04 Temperature Pressure (bar) Constr. rmsd 2.95453e+02 2.12255e+01 2.00738e-04 DD step 22425999 load imb.: force 18.0% Step Time Lambda 22426000 448520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30252e+03 1.22603e+04 2.81741e+01 5.70291e+01 -9.12990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48622e+04 -1.52340e+04 -1.25747e+05 3.13689e+04 -9.43782e+04 Temperature Pressure (bar) Constr. rmsd 3.00059e+02 2.57183e+00 1.95921e-04 DD step 22426499 load imb.: force 20.3% Step Time Lambda 22426500 448530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21508e+03 1.24157e+04 2.09975e+01 6.19782e+01 -9.05708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53813e+04 -1.54975e+04 -1.25736e+05 3.14445e+04 -9.42912e+04 Temperature Pressure (bar) Constr. rmsd 3.00782e+02 2.19314e+01 1.99401e-04 DD step 22426999 load imb.: force 20.3% Step Time Lambda 22427000 448540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27184e+03 1.21613e+04 2.05175e+01 7.18344e+01 -9.16892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45650e+04 -1.52717e+04 -1.26000e+05 3.17917e+04 -9.42087e+04 Temperature Pressure (bar) Constr. rmsd 3.04103e+02 -5.53150e+01 1.91028e-04 DD step 22427499 load imb.: force 19.0% Step Time Lambda 22427500 448550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25915e+03 1.23516e+04 2.74638e+01 6.76572e+01 -9.07219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48471e+04 -1.53443e+04 -1.25207e+05 3.10984e+04 -9.41090e+04 Temperature Pressure (bar) Constr. rmsd 2.97471e+02 -3.25624e+01 2.00138e-04 DD step 22427999 load imb.: force 17.8% Step Time Lambda 22428000 448560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07129e+03 1.21346e+04 3.43250e+01 4.30675e+01 -9.11641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41944e+04 -1.52044e+04 -1.25280e+05 3.11670e+04 -9.41126e+04 Temperature Pressure (bar) Constr. rmsd 2.98128e+02 1.49359e-01 2.07834e-04 DD step 22428499 load imb.: force 20.1% Step Time Lambda 22428500 448570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15474e+03 1.24157e+04 3.56662e+01 6.35008e+01 -9.15142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50540e+04 -1.54306e+04 -1.26329e+05 3.09767e+04 -9.53525e+04 Temperature Pressure (bar) Constr. rmsd 2.96307e+02 5.65289e+01 1.95888e-04 DD step 22428999 load imb.: force 21.6% Step Time Lambda 22429000 448580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09718e+03 1.22083e+04 2.87201e+01 6.18469e+01 -9.13685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47244e+04 -1.52515e+04 -1.25948e+05 3.13065e+04 -9.46417e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 2.81920e+01 1.98457e-04 DD step 22429499 load imb.: force 18.4% Step Time Lambda 22429500 448590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91307e+03 1.20492e+04 4.12468e+01 5.46839e+01 -9.08530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44700e+04 -1.51107e+04 -1.25376e+05 3.19037e+04 -9.34720e+04 Temperature Pressure (bar) Constr. rmsd 3.05174e+02 8.98391e+01 2.06972e-04 DD step 22429999 load imb.: force 18.9% Step Time Lambda 22430000 448600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96788e+03 1.21203e+04 1.71096e+01 7.39161e+01 -9.12585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48649e+04 -1.50631e+04 -1.26007e+05 3.11246e+04 -9.48826e+04 Temperature Pressure (bar) Constr. rmsd 2.97722e+02 -6.72114e+01 1.93023e-04 DD step 22430499 load imb.: force 21.1% Step Time Lambda 22430500 448610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02686e+03 1.22134e+04 2.41670e+01 7.57497e+01 -9.10527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51896e+04 -1.52291e+04 -1.26131e+05 3.15197e+04 -9.46115e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 -5.34400e+01 1.93731e-04 DD step 22430999 load imb.: force 19.1% Step Time Lambda 22431000 448620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19065e+03 1.20635e+04 2.40970e+01 7.58225e+01 -9.10482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49782e+04 -1.52690e+04 -1.25941e+05 3.12598e+04 -9.46816e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 9.87884e+01 1.96742e-04 DD step 22431499 load imb.: force 19.3% Step Time Lambda 22431500 448630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17494e+03 1.19812e+04 2.19951e+01 7.01439e+01 -9.08311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45823e+04 -1.52558e+04 -1.25421e+05 3.12878e+04 -9.41331e+04 Temperature Pressure (bar) Constr. rmsd 2.99283e+02 1.02650e+01 1.87030e-04 DD step 22431999 load imb.: force 19.1% Step Time Lambda 22432000 448640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95628e+03 1.23227e+04 3.23315e+01 7.02797e+01 -9.11687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52607e+04 -1.54171e+04 -1.26465e+05 3.12432e+04 -9.52216e+04 Temperature Pressure (bar) Constr. rmsd 2.98857e+02 7.53101e+01 2.04621e-04 DD step 22432499 load imb.: force 19.7% Step Time Lambda 22432500 448650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14115e+03 1.23062e+04 2.90888e+01 7.04804e+01 -9.06643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50256e+04 -1.54136e+04 -1.25556e+05 3.09250e+04 -9.46315e+04 Temperature Pressure (bar) Constr. rmsd 2.95812e+02 -6.03645e+01 1.88701e-04 DD step 22432999 load imb.: force 21.6% Step Time Lambda 22433000 448660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97818e+03 1.21325e+04 3.03289e+01 5.68094e+01 -9.04838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45307e+04 -1.52358e+04 -1.25052e+05 3.15220e+04 -9.35305e+04 Temperature Pressure (bar) Constr. rmsd 3.01523e+02 1.90165e+01 1.98111e-04 DD step 22433499 load imb.: force 19.9% Step Time Lambda 22433500 448670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04490e+03 1.22175e+04 2.07420e+01 6.82705e+01 -9.10451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44134e+04 -1.52619e+04 -1.25369e+05 3.12655e+04 -9.41035e+04 Temperature Pressure (bar) Constr. rmsd 2.99070e+02 -3.63098e+01 1.90269e-04 DD step 22433999 load imb.: force 17.7% Step Time Lambda 22434000 448680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98991e+03 1.23750e+04 4.74278e+01 4.41618e+01 -9.08027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51850e+04 -1.53181e+04 -1.25849e+05 3.13890e+04 -9.44603e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 -1.57604e+01 2.04099e-04 DD step 22434499 load imb.: force 20.9% Step Time Lambda 22434500 448690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00946e+03 1.21068e+04 2.81470e+01 7.22795e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48811e+04 -1.53274e+04 -1.26054e+05 3.11365e+04 -9.49174e+04 Temperature Pressure (bar) Constr. rmsd 2.97836e+02 4.09530e+01 2.04459e-04 DD step 22434999 load imb.: force 17.1% Step Time Lambda 22435000 448700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10902e+03 1.22876e+04 3.19350e+01 6.31325e+01 -9.08260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56429e+04 -1.53922e+04 -1.26369e+05 3.11467e+04 -9.52227e+04 Temperature Pressure (bar) Constr. rmsd 2.97934e+02 4.19196e+01 1.96032e-04 DD step 22435499 load imb.: force 19.4% Step Time Lambda 22435500 448710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33794e+03 1.23153e+04 1.90710e+01 6.00345e+01 -9.05674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52378e+04 -1.54889e+04 -1.25562e+05 3.13532e+04 -9.42085e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 1.09323e+02 1.93033e-04 DD step 22435999 load imb.: force 19.5% Step Time Lambda 22436000 448720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03305e+03 1.23100e+04 3.07363e+01 5.87825e+01 -9.12495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46418e+04 -1.53430e+04 -1.25802e+05 3.10999e+04 -9.47019e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 1.45339e+01 1.88947e-04 DD step 22436499 load imb.: force 20.0% Step Time Lambda 22436500 448730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97366e+03 1.21930e+04 2.45368e+01 8.92695e+01 -9.08898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44673e+04 -1.51238e+04 -1.25200e+05 3.15814e+04 -9.36191e+04 Temperature Pressure (bar) Constr. rmsd 3.02091e+02 2.60247e+01 1.97616e-04 DD step 22436999 load imb.: force 18.1% Step Time Lambda 22437000 448740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20609e+03 1.23658e+04 4.00872e+01 6.25408e+01 -9.15177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52056e+04 -1.54723e+04 -1.26521e+05 3.17838e+04 -9.47373e+04 Temperature Pressure (bar) Constr. rmsd 3.04028e+02 -8.82328e+00 1.99861e-04 DD step 22437499 load imb.: force 18.1% Step Time Lambda 22437500 448750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03196e+03 1.21500e+04 4.48045e+01 6.23602e+01 -9.11254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43767e+04 -1.52114e+04 -1.25424e+05 3.13233e+04 -9.41010e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 3.26476e-01 2.00871e-04 DD step 22437999 load imb.: force 18.2% Step Time Lambda 22438000 448760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18880e+03 1.20773e+04 2.11775e+01 5.22059e+01 -9.17225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45762e+04 -1.51159e+04 -1.26075e+05 3.13598e+04 -9.47154e+04 Temperature Pressure (bar) Constr. rmsd 2.99971e+02 -3.72121e+01 1.92112e-04 DD step 22438499 load imb.: force 19.2% Step Time Lambda 22438500 448770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25906e+03 1.21106e+04 2.64811e+01 5.18937e+01 -9.13511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45367e+04 -1.53545e+04 -1.25794e+05 3.09912e+04 -9.48030e+04 Temperature Pressure (bar) Constr. rmsd 2.96446e+02 4.28005e+00 1.90141e-04 DD step 22438999 load imb.: force 17.3% Step Time Lambda 22439000 448780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05965e+03 1.21805e+04 1.72258e+01 5.63374e+01 -9.12681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44665e+04 -1.50877e+04 -1.25509e+05 3.11400e+04 -9.43685e+04 Temperature Pressure (bar) Constr. rmsd 2.97869e+02 -7.20242e+01 1.92160e-04 DD step 22439499 load imb.: force 17.2% Step Time Lambda 22439500 448790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22273e+03 1.21478e+04 3.36707e+01 4.38422e+01 -9.11082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47424e+04 -1.52401e+04 -1.25643e+05 3.14489e+04 -9.41938e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 -3.92182e+01 1.90975e-04 DD step 22439999 load imb.: force 19.5% Step Time Lambda 22440000 448800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05932e+03 1.22728e+04 3.09322e+01 7.93470e+01 -9.12408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50309e+04 -1.53321e+04 -1.26161e+05 3.15563e+04 -9.46050e+04 Temperature Pressure (bar) Constr. rmsd 3.01852e+02 1.43111e+01 1.99205e-04 DD step 22440499 load imb.: force 19.6% Step Time Lambda 22440500 448810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15139e+03 1.23478e+04 4.66435e+01 9.23488e+01 -9.12908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50992e+04 -1.52894e+04 -1.26041e+05 3.09649e+04 -9.50762e+04 Temperature Pressure (bar) Constr. rmsd 2.96195e+02 2.53420e+01 1.91312e-04 DD step 22440999 load imb.: force 17.5% Step Time Lambda 22441000 448820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05124e+03 1.23037e+04 3.01656e+01 5.78671e+01 -9.13949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47540e+04 -1.52698e+04 -1.25976e+05 3.18386e+04 -9.41372e+04 Temperature Pressure (bar) Constr. rmsd 3.04552e+02 8.83599e+01 1.93587e-04 DD step 22441499 load imb.: force 19.1% Step Time Lambda 22441500 448830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98204e+03 1.21819e+04 1.96251e+01 5.75405e+01 -9.07687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47867e+04 -1.51892e+04 -1.25503e+05 3.15489e+04 -9.39546e+04 Temperature Pressure (bar) Constr. rmsd 3.01780e+02 7.12878e+01 2.04304e-04 DD step 22441999 load imb.: force 18.9% Step Time Lambda 22442000 448840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05845e+03 1.22074e+04 3.99633e+01 5.20431e+01 -9.05944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54830e+04 -1.51505e+04 -1.25870e+05 3.13344e+04 -9.45357e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 4.18258e+01 2.10137e-04 DD step 22442499 load imb.: force 17.3% Step Time Lambda 22442500 448850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98966e+03 1.24036e+04 2.57420e+01 5.64836e+01 -9.12752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44326e+04 -1.52544e+04 -1.25487e+05 3.13325e+04 -9.41542e+04 Temperature Pressure (bar) Constr. rmsd 2.99711e+02 2.58099e+01 1.98361e-04 DD step 22442999 load imb.: force 19.9% Step Time Lambda 22443000 448860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14015e+03 1.23893e+04 1.96852e+01 4.87172e+01 -9.14638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51005e+04 -1.54286e+04 -1.26395e+05 3.16618e+04 -9.47332e+04 Temperature Pressure (bar) Constr. rmsd 3.02860e+02 -7.32057e+01 2.00860e-04 DD step 22443499 load imb.: force 19.9% Step Time Lambda 22443500 448870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11660e+03 1.23087e+04 2.92092e+01 3.36645e+01 -9.14040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51745e+04 -1.53174e+04 -1.26408e+05 3.15583e+04 -9.48493e+04 Temperature Pressure (bar) Constr. rmsd 3.01871e+02 -1.82873e+01 2.00728e-04 DD step 22443999 load imb.: force 18.2% Step Time Lambda 22444000 448880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13581e+03 1.21136e+04 2.02142e+01 6.28488e+01 -9.12474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40859e+04 -1.52867e+04 -1.25288e+05 3.17648e+04 -9.35228e+04 Temperature Pressure (bar) Constr. rmsd 3.03846e+02 7.83423e+01 2.03345e-04 DD step 22444499 load imb.: force 19.4% Step Time Lambda 22444500 448890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15896e+03 1.20449e+04 2.88111e+01 6.29311e+01 -9.09737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43950e+04 -1.51991e+04 -1.25272e+05 3.15156e+04 -9.37566e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 -5.62565e+01 1.89192e-04 DD step 22444999 load imb.: force 17.8% Step Time Lambda 22445000 448900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11524e+03 1.23144e+04 2.46454e+01 5.02206e+01 -9.15645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48230e+04 -1.52326e+04 -1.26116e+05 3.17546e+04 -9.43611e+04 Temperature Pressure (bar) Constr. rmsd 3.03748e+02 -6.87184e+01 1.90265e-04 DD step 22445499 load imb.: force 19.1% Step Time Lambda 22445500 448910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05521e+03 1.18221e+04 3.53305e+01 6.92917e+01 -9.14401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37346e+04 -1.51244e+04 -1.25317e+05 3.08484e+04 -9.44688e+04 Temperature Pressure (bar) Constr. rmsd 2.95080e+02 1.01324e+01 2.06473e-04 DD step 22445999 load imb.: force 18.9% Step Time Lambda 22446000 448920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06904e+03 1.20709e+04 1.96338e+01 6.51477e+01 -9.13303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54126e+04 -1.52217e+04 -1.26740e+05 3.14960e+04 -9.52440e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 2.09966e+01 1.94514e-04 DD step 22446499 load imb.: force 19.2% Step Time Lambda 22446500 448930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87677e+03 1.22420e+04 2.53730e+01 7.06965e+01 -9.10780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47688e+04 -1.53063e+04 -1.25938e+05 3.13548e+04 -9.45834e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 5.93796e+01 2.01507e-04 DD step 22446999 load imb.: force 16.4% Step Time Lambda 22447000 448940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99269e+03 1.20104e+04 2.94011e+01 5.52377e+01 -9.10401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40747e+04 -1.50709e+04 -1.25098e+05 3.15774e+04 -9.35206e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 -2.72186e+01 1.89142e-04 DD step 22447499 load imb.: force 19.4% Step Time Lambda 22447500 448950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11051e+03 1.21523e+04 3.08637e+01 6.58037e+01 -9.06248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51436e+04 -1.52155e+04 -1.25624e+05 3.13507e+04 -9.42738e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 6.72971e+01 1.94493e-04 DD step 22447999 load imb.: force 22.0% Step Time Lambda 22448000 448960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11254e+03 1.22750e+04 2.25627e+01 5.76812e+01 -9.06671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49699e+04 -1.52755e+04 -1.25445e+05 3.10970e+04 -9.43477e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 5.68544e+01 1.82064e-04 DD step 22448499 load imb.: force 21.4% Step Time Lambda 22448500 448970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06083e+03 1.24032e+04 4.01867e+01 8.49685e+01 -9.09667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52230e+04 -1.52866e+04 -1.25887e+05 3.08937e+04 -9.49934e+04 Temperature Pressure (bar) Constr. rmsd 2.95513e+02 9.84590e+00 1.87248e-04 DD step 22448999 load imb.: force 20.3% Step Time Lambda 22449000 448980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39753e+03 1.22059e+04 3.80629e+01 6.72802e+01 -9.09921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50662e+04 -1.54073e+04 -1.25757e+05 3.09848e+04 -9.47719e+04 Temperature Pressure (bar) Constr. rmsd 2.96385e+02 -1.11459e+02 1.95426e-04 DD step 22449499 load imb.: force 17.6% Step Time Lambda 22449500 448990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22551e+03 1.21923e+04 1.79844e+01 5.37701e+01 -9.08692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49802e+04 -1.54266e+04 -1.25786e+05 3.15343e+04 -9.42521e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 5.50728e+01 1.95518e-04 DD step 22449999 load imb.: force 19.9% Step Time Lambda 22450000 449000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22409e+03 1.21932e+04 3.27854e+01 6.41657e+01 -9.10180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44560e+04 -1.52798e+04 -1.25240e+05 3.11613e+04 -9.40783e+04 Temperature Pressure (bar) Constr. rmsd 2.98073e+02 3.19273e+01 1.90789e-04 DD step 22450499 load imb.: force 18.5% Step Time Lambda 22450500 449010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95751e+03 1.21448e+04 3.26549e+01 6.46996e+01 -9.13104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44507e+04 -1.50177e+04 -1.25579e+05 3.14467e+04 -9.41323e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 5.60872e+01 1.92605e-04 DD step 22450999 load imb.: force 17.7% Step Time Lambda 22451000 449020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11729e+03 1.22282e+04 2.43655e+01 5.95396e+01 -9.10818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46310e+04 -1.53316e+04 -1.25615e+05 3.15531e+04 -9.40620e+04 Temperature Pressure (bar) Constr. rmsd 3.01821e+02 5.14344e+01 1.97732e-04 DD step 22451499 load imb.: force 18.6% Step Time Lambda 22451500 449030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03837e+03 1.21470e+04 3.31816e+01 7.79815e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48238e+04 -1.52967e+04 -1.25910e+05 3.13452e+04 -9.45649e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 7.90146e+00 1.94483e-04 DD step 22451999 load imb.: force 19.9% Step Time Lambda 22452000 449040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94540e+03 1.21476e+04 3.81701e+01 6.87513e+01 -9.06917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47713e+04 -1.52690e+04 -1.25532e+05 3.12577e+04 -9.42743e+04 Temperature Pressure (bar) Constr. rmsd 2.98995e+02 -5.96934e+01 1.99659e-04 DD step 22452499 load imb.: force 17.8% Step Time Lambda 22452500 449050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19879e+03 1.23374e+04 2.08656e+01 7.76055e+01 -9.08965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52281e+04 -1.52919e+04 -1.25782e+05 3.15121e+04 -9.42697e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 -3.47899e+01 1.97365e-04 DD step 22452999 load imb.: force 20.7% Step Time Lambda 22453000 449060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05395e+03 1.22728e+04 3.56946e+01 4.43094e+01 -9.14955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47894e+04 -1.53283e+04 -1.26206e+05 3.16990e+04 -9.45075e+04 Temperature Pressure (bar) Constr. rmsd 3.03216e+02 1.84913e+02 2.25155e-04 DD step 22453499 load imb.: force 17.5% Step Time Lambda 22453500 449070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93457e+03 1.22263e+04 3.14580e+01 7.58726e+01 -9.12396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49713e+04 -1.53089e+04 -1.26252e+05 3.13909e+04 -9.48606e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 -4.74175e+01 2.11965e-04 DD step 22453999 load imb.: force 16.9% Step Time Lambda 22454000 449080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06430e+03 1.21396e+04 2.39365e+01 6.50163e+01 -9.10928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45986e+04 -1.52633e+04 -1.25662e+05 3.14744e+04 -9.41875e+04 Temperature Pressure (bar) Constr. rmsd 3.01068e+02 -7.92694e+01 1.87638e-04 DD step 22454499 load imb.: force 18.2% Step Time Lambda 22454500 449090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18770e+03 1.23715e+04 2.97338e+01 6.27006e+01 -9.15191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50533e+04 -1.53631e+04 -1.26284e+05 3.14028e+04 -9.48812e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 1.48838e+01 1.93767e-04 DD step 22454999 load imb.: force 17.9% Step Time Lambda 22455000 449100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14424e+03 1.23686e+04 2.65105e+01 5.02531e+01 -9.09079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52303e+04 -1.53404e+04 -1.25889e+05 3.14040e+04 -9.44849e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 7.16725e+01 2.09015e-04 DD step 22455499 load imb.: force 17.0% Step Time Lambda 22455500 449110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12085e+03 1.20676e+04 3.17668e+01 4.14920e+01 -9.11574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43319e+04 -1.51664e+04 -1.25394e+05 3.12956e+04 -9.40985e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 1.66666e+01 1.99685e-04 DD step 22455999 load imb.: force 20.7% Step Time Lambda 22456000 449120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27416e+03 1.21042e+04 3.29364e+01 6.47512e+01 -9.12272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44346e+04 -1.53565e+04 -1.25542e+05 3.13829e+04 -9.41594e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 -1.42601e+01 1.89658e-04 DD step 22456499 load imb.: force 19.7% Step Time Lambda 22456500 449130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16414e+03 1.22267e+04 2.57364e+01 4.50131e+01 -9.15654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49325e+04 -1.53412e+04 -1.26378e+05 3.18026e+04 -9.45749e+04 Temperature Pressure (bar) Constr. rmsd 3.04207e+02 7.31374e+01 2.03624e-04 DD step 22456999 load imb.: force 18.0% Step Time Lambda 22457000 449140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06553e+03 1.21799e+04 4.46961e+01 7.42722e+01 -9.12773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43740e+04 -1.53420e+04 -1.25629e+05 3.14888e+04 -9.41401e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 2.55126e+01 1.98378e-04 DD step 22457499 load imb.: force 19.1% Step Time Lambda 22457500 449150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85013e+03 1.20821e+04 2.37672e+01 6.96502e+01 -9.10245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49148e+04 -1.51067e+04 -1.26020e+05 3.13675e+04 -9.46528e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 7.60170e+01 1.89159e-04 DD step 22457999 load imb.: force 21.9% Step Time Lambda 22458000 449160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13643e+03 1.21436e+04 2.51372e+01 6.77281e+01 -9.15114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49011e+04 -1.52667e+04 -1.26306e+05 3.15709e+04 -9.47353e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 -7.35609e+01 1.85201e-04 DD step 22458499 load imb.: force 20.2% Step Time Lambda 22458500 449170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90611e+03 1.21111e+04 1.68096e+01 6.89520e+01 -9.15202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41624e+04 -1.51082e+04 -1.25688e+05 3.14836e+04 -9.42042e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 -1.36119e+01 1.92268e-04 DD step 22458999 load imb.: force 19.4% Step Time Lambda 22459000 449180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03918e+03 1.23821e+04 3.29472e+01 3.89973e+01 -9.10352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47904e+04 -1.53026e+04 -1.25635e+05 3.13086e+04 -9.43264e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 -7.89207e+01 1.98122e-04 DD step 22459499 load imb.: force 19.0% Step Time Lambda 22459500 449190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93106e+03 1.24087e+04 5.05537e+01 6.38948e+01 -9.20050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46206e+04 -1.53193e+04 -1.26491e+05 3.08161e+04 -9.56746e+04 Temperature Pressure (bar) Constr. rmsd 2.94771e+02 -8.38298e+01 1.98291e-04 DD step 22459999 load imb.: force 17.9% Step Time Lambda 22460000 449200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25025e+03 1.22430e+04 2.06957e+01 7.43151e+01 -9.18473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50450e+04 -1.52363e+04 -1.26540e+05 3.12181e+04 -9.53223e+04 Temperature Pressure (bar) Constr. rmsd 2.98616e+02 -3.53380e+01 1.86530e-04 DD step 22460499 load imb.: force 17.9% Step Time Lambda 22460500 449210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04954e+03 1.22760e+04 2.57429e+01 5.39800e+01 -9.15477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48036e+04 -1.51561e+04 -1.26102e+05 3.17220e+04 -9.43802e+04 Temperature Pressure (bar) Constr. rmsd 3.03436e+02 3.91158e+01 2.24437e-04 DD step 22460999 load imb.: force 20.8% Step Time Lambda 22461000 449220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08473e+03 1.23182e+04 3.97174e+01 6.60624e+01 -9.14522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47949e+04 -1.53710e+04 -1.26109e+05 3.13491e+04 -9.47602e+04 Temperature Pressure (bar) Constr. rmsd 2.99870e+02 5.47978e+01 1.96170e-04 DD step 22461499 load imb.: force 17.1% Step Time Lambda 22461500 449230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93942e+03 1.22239e+04 3.46583e+01 6.21114e+01 -9.14841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44105e+04 -1.52242e+04 -1.25859e+05 3.13026e+04 -9.45560e+04 Temperature Pressure (bar) Constr. rmsd 2.99424e+02 4.20297e+01 1.89461e-04 DD step 22461999 load imb.: force 17.3% Step Time Lambda 22462000 449240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18199e+03 1.22380e+04 2.60110e+01 5.69494e+01 -9.10615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48586e+04 -1.53250e+04 -1.25742e+05 3.15010e+04 -9.42412e+04 Temperature Pressure (bar) Constr. rmsd 3.01322e+02 3.89816e+01 1.97024e-04 DD step 22462499 load imb.: force 19.8% Step Time Lambda 22462500 449250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02729e+03 1.22979e+04 2.80788e+01 5.72425e+01 -9.17153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41093e+04 -1.50797e+04 -1.25494e+05 3.13947e+04 -9.40991e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 1.16494e+01 1.87131e-04 DD step 22462999 load imb.: force 18.8% Step Time Lambda 22463000 449260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96979e+03 1.21594e+04 2.41856e+01 5.69738e+01 -9.13366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49131e+04 -1.52486e+04 -1.26288e+05 3.13917e+04 -9.48963e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 -7.13037e+01 1.94211e-04 DD step 22463499 load imb.: force 16.9% Step Time Lambda 22463500 449270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15185e+03 1.22033e+04 1.81933e+01 4.36174e+01 -9.16620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41256e+04 -1.52979e+04 -1.25669e+05 3.15851e+04 -9.40834e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 -3.69485e+01 2.04184e-04 DD step 22463999 load imb.: force 17.7% Step Time Lambda 22464000 449280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07782e+03 1.21286e+04 2.17533e+01 6.43555e+01 -9.11736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42137e+04 -1.51562e+04 -1.25251e+05 3.08706e+04 -9.43804e+04 Temperature Pressure (bar) Constr. rmsd 2.95292e+02 -2.50709e+01 1.90112e-04 DD step 22464499 load imb.: force 17.7% Step Time Lambda 22464500 449290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00401e+03 1.22092e+04 3.29135e+01 4.41757e+01 -9.08087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48230e+04 -1.52805e+04 -1.25622e+05 3.15157e+04 -9.41063e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 1.45342e+01 1.93878e-04 DD step 22464999 load imb.: force 22.3% Step Time Lambda 22465000 449300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11922e+03 1.23001e+04 1.95385e+01 6.95408e+01 -9.10929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50757e+04 -1.53282e+04 -1.25988e+05 3.15191e+04 -9.44693e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 -1.13331e+00 1.89388e-04 DD step 22465499 load imb.: force 21.8% Step Time Lambda 22465500 449310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12066e+03 1.21663e+04 3.83829e+01 6.68265e+01 -9.05701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52155e+04 -1.52493e+04 -1.25643e+05 3.15851e+04 -9.40577e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 -2.06461e+01 1.93344e-04 DD step 22465999 load imb.: force 17.9% Step Time Lambda 22466000 449320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21173e+03 1.23031e+04 2.85505e+01 4.99926e+01 -9.11031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47481e+04 -1.54100e+04 -1.25668e+05 3.18405e+04 -9.38274e+04 Temperature Pressure (bar) Constr. rmsd 3.04570e+02 -2.46428e+01 2.11714e-04 DD step 22466499 load imb.: force 20.8% Step Time Lambda 22466500 449330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95049e+03 1.25300e+04 3.14249e+01 5.28560e+01 -9.09352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47874e+04 -1.53741e+04 -1.25532e+05 3.18560e+04 -9.36760e+04 Temperature Pressure (bar) Constr. rmsd 3.04718e+02 1.84926e+01 1.95555e-04 DD step 22466999 load imb.: force 18.0% Step Time Lambda 22467000 449340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01870e+03 1.21575e+04 1.78450e+01 6.68538e+01 -9.20116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44852e+04 -1.51870e+04 -1.26423e+05 3.15167e+04 -9.49062e+04 Temperature Pressure (bar) Constr. rmsd 3.01473e+02 1.08471e+01 1.96103e-04 DD step 22467499 load imb.: force 19.5% Step Time Lambda 22467500 449350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91503e+03 1.22065e+04 2.28280e+01 7.44217e+01 -9.10540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47537e+04 -1.51982e+04 -1.25787e+05 3.16933e+04 -9.40938e+04 Temperature Pressure (bar) Constr. rmsd 3.03162e+02 2.65135e+01 1.96053e-04 DD step 22467999 load imb.: force 21.5% Step Time Lambda 22468000 449360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08232e+03 1.23949e+04 3.23501e+01 5.57960e+01 -9.12092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51889e+04 -1.52941e+04 -1.26127e+05 3.14557e+04 -9.46712e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 -9.32695e+00 2.06036e-04 DD step 22468499 load imb.: force 21.8% Step Time Lambda 22468500 449370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12679e+03 1.21416e+04 3.83299e+01 6.13783e+01 -9.13067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46290e+04 -1.51331e+04 -1.25701e+05 3.11759e+04 -9.45249e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 2.33169e+01 1.96496e-04 DD step 22468999 load imb.: force 20.9% Step Time Lambda 22469000 449380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91064e+03 1.22890e+04 2.78497e+01 6.99985e+01 -9.12624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52094e+04 -1.52725e+04 -1.26447e+05 3.14408e+04 -9.50060e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 -1.86986e+00 1.95345e-04 DD step 22469499 load imb.: force 20.0% Step Time Lambda 22469500 449390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18039e+03 1.25884e+04 2.32986e+01 5.75297e+01 -9.10145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59302e+04 -1.54864e+04 -1.26581e+05 3.13998e+04 -9.51817e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 6.60149e+01 1.89425e-04 DD step 22469999 load imb.: force 17.7% Step Time Lambda 22470000 449400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99287e+03 1.25133e+04 2.54566e+01 5.53398e+01 -9.17953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50916e+04 -1.54225e+04 -1.26722e+05 3.12932e+04 -9.54293e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 1.34500e+00 2.01025e-04 DD step 22470499 load imb.: force 17.5% Step Time Lambda 22470500 449410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00192e+03 1.23979e+04 2.63953e+01 6.70604e+01 -9.09650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52882e+04 -1.53260e+04 -1.26086e+05 3.13033e+04 -9.47827e+04 Temperature Pressure (bar) Constr. rmsd 2.99431e+02 7.00459e+01 1.94439e-04 DD step 22470999 load imb.: force 17.6% Step Time Lambda 22471000 449420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30989e+03 1.25432e+04 2.14359e+01 5.34862e+01 -9.09935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53298e+04 -1.55940e+04 -1.25989e+05 3.10120e+04 -9.49773e+04 Temperature Pressure (bar) Constr. rmsd 2.96645e+02 -5.56980e+01 1.93817e-04 DD step 22471499 load imb.: force 20.3% Step Time Lambda 22471500 449430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09301e+03 1.24998e+04 4.05077e+01 5.62924e+01 -9.09062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55524e+04 -1.53457e+04 -1.26115e+05 3.11789e+04 -9.49358e+04 Temperature Pressure (bar) Constr. rmsd 2.98242e+02 -6.47590e+00 2.06563e-04 DD step 22471999 load imb.: force 15.0% Step Time Lambda 22472000 449440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09600e+03 1.23736e+04 2.05807e+01 6.18891e+01 -9.14223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44539e+04 -1.53105e+04 -1.25635e+05 3.10528e+04 -9.45818e+04 Temperature Pressure (bar) Constr. rmsd 2.97035e+02 -8.57001e+01 1.88050e-04 DD step 22472499 load imb.: force 23.9% Step Time Lambda 22472500 449450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13911e+03 1.24265e+04 3.63479e+01 5.14811e+01 -9.12611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56018e+04 -1.54781e+04 -1.26688e+05 3.10575e+04 -9.56300e+04 Temperature Pressure (bar) Constr. rmsd 2.97080e+02 -6.13136e+01 2.04949e-04 DD step 22472999 load imb.: force 20.6% Step Time Lambda 22473000 449460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10126e+03 1.24692e+04 3.45136e+01 7.44701e+01 -9.13497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51920e+04 -1.55335e+04 -1.26396e+05 3.11460e+04 -9.52498e+04 Temperature Pressure (bar) Constr. rmsd 2.97927e+02 -4.79059e+01 1.91727e-04 DD step 22473499 load imb.: force 21.6% Step Time Lambda 22473500 449470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03396e+03 1.24301e+04 1.79921e+01 6.16539e+01 -9.13154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55220e+04 -1.54919e+04 -1.26786e+05 3.13676e+04 -9.54179e+04 Temperature Pressure (bar) Constr. rmsd 3.00047e+02 -3.60914e+01 1.76536e-04 DD step 22473999 load imb.: force 20.3% Step Time Lambda 22474000 449480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97127e+03 1.25419e+04 1.51919e+01 5.93898e+01 -9.05814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52951e+04 -1.53856e+04 -1.25674e+05 3.17119e+04 -9.39624e+04 Temperature Pressure (bar) Constr. rmsd 3.03340e+02 1.21385e+02 1.90458e-04 DD step 22474499 load imb.: force 18.5% Step Time Lambda 22474500 449490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12467e+03 1.20840e+04 2.62462e+01 5.47316e+01 -9.10306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43657e+04 -1.51794e+04 -1.25286e+05 3.15791e+04 -9.37069e+04 Temperature Pressure (bar) Constr. rmsd 3.02070e+02 4.52562e+00 1.92079e-04 DD step 22474999 load imb.: force 18.0% Step Time Lambda 22475000 449500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12816e+03 1.21325e+04 2.39756e+01 6.45451e+01 -9.14867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49461e+04 -1.52134e+04 -1.26297e+05 3.12040e+04 -9.50930e+04 Temperature Pressure (bar) Constr. rmsd 2.98481e+02 -1.95809e+00 2.04800e-04 DD step 22475499 load imb.: force 20.2% Step Time Lambda 22475500 449510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11196e+03 1.20373e+04 3.08656e+01 1.03556e+02 -9.15076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43125e+04 -1.53111e+04 -1.25847e+05 3.14554e+04 -9.43920e+04 Temperature Pressure (bar) Constr. rmsd 3.00886e+02 1.35400e+01 1.89176e-04 DD step 22475999 load imb.: force 17.0% Step Time Lambda 22476000 449520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91695e+03 1.23501e+04 2.96115e+01 9.28262e+01 -9.12842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50564e+04 -1.52119e+04 -1.26163e+05 3.14705e+04 -9.46926e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 -7.86423e+01 2.00234e-04 DD step 22476499 load imb.: force 18.3% Step Time Lambda 22476500 449530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00864e+03 1.21353e+04 2.77181e+01 4.72234e+01 -9.12311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44953e+04 -1.51653e+04 -1.25673e+05 3.13725e+04 -9.43003e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 5.20002e+01 2.00090e-04 DD step 22476999 load imb.: force 19.5% Step Time Lambda 22477000 449540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90281e+03 1.24597e+04 2.52558e+01 6.25749e+01 -9.07988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52555e+04 -1.53216e+04 -1.25926e+05 3.14508e+04 -9.44747e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 -7.30676e+01 2.06094e-04 DD step 22477499 load imb.: force 20.6% Step Time Lambda 22477500 449550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06557e+03 1.22546e+04 2.14581e+01 5.11171e+01 -9.09998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47512e+04 -1.53038e+04 -1.25662e+05 3.12296e+04 -9.44324e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 7.37842e+01 1.95847e-04 DD step 22477999 load imb.: force 18.3% Step Time Lambda 22478000 449560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18896e+03 1.21796e+04 3.00567e+01 8.05859e+01 -9.08790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45895e+04 -1.52055e+04 -1.25195e+05 3.13459e+04 -9.38490e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 5.27406e+01 1.96284e-04 DD step 22478499 load imb.: force 17.6% Step Time Lambda 22478500 449570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09611e+03 1.22704e+04 2.92409e+01 8.00970e+01 -9.08548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46019e+04 -1.51527e+04 -1.25134e+05 3.22422e+04 -9.28914e+04 Temperature Pressure (bar) Constr. rmsd 3.08412e+02 8.29839e+01 2.06017e-04 DD step 22478999 load imb.: force 18.2% Step Time Lambda 22479000 449580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16287e+03 1.23007e+04 3.36878e+01 5.08642e+01 -9.10071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46667e+04 -1.52906e+04 -1.25416e+05 3.14163e+04 -9.39999e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 6.51419e+01 1.91085e-04 DD step 22479499 load imb.: force 21.7% Step Time Lambda 22479500 449590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14222e+03 1.22589e+04 4.17148e+01 6.45819e+01 -9.09225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47856e+04 -1.52502e+04 -1.25451e+05 3.18281e+04 -9.36227e+04 Temperature Pressure (bar) Constr. rmsd 3.04451e+02 -2.70324e+01 2.03749e-04 DD step 22479999 load imb.: force 24.1% Step Time Lambda 22480000 449600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94290e+03 1.23046e+04 2.83388e+01 6.58502e+01 -9.12553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50823e+04 -1.52119e+04 -1.26208e+05 3.14522e+04 -9.47557e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 8.03792e+01 2.02609e-04 DD step 22480499 load imb.: force 18.4% Step Time Lambda 22480500 449610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00723e+03 1.21577e+04 2.75438e+01 8.15303e+01 -9.11545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43748e+04 -1.51131e+04 -1.25368e+05 3.13984e+04 -9.39700e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 6.43810e+01 1.97200e-04 DD step 22480999 load imb.: force 22.3% Step Time Lambda 22481000 449620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08938e+03 1.21149e+04 4.83727e+01 6.00236e+01 -9.05046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54595e+04 -1.53559e+04 -1.26007e+05 3.17154e+04 -9.42919e+04 Temperature Pressure (bar) Constr. rmsd 3.03373e+02 5.77782e+00 1.97470e-04 DD step 22481499 load imb.: force 18.9% Step Time Lambda 22481500 449630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10582e+03 1.23175e+04 3.10839e+01 6.11578e+01 -9.11443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46190e+04 -1.53682e+04 -1.25616e+05 3.10136e+04 -9.46023e+04 Temperature Pressure (bar) Constr. rmsd 2.96660e+02 -2.40979e+01 2.03089e-04 DD step 22481999 load imb.: force 19.9% Step Time Lambda 22482000 449640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03792e+03 1.22877e+04 2.84778e+01 4.31608e+01 -9.04407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50396e+04 -1.52670e+04 -1.25350e+05 3.07804e+04 -9.45696e+04 Temperature Pressure (bar) Constr. rmsd 2.94429e+02 -2.49848e+01 2.02200e-04 DD step 22482499 load imb.: force 19.7% Step Time Lambda 22482500 449650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12617e+03 1.24587e+04 3.67348e+01 7.80441e+01 -9.12782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46501e+04 -1.53776e+04 -1.25606e+05 3.14037e+04 -9.42026e+04 Temperature Pressure (bar) Constr. rmsd 3.00391e+02 -2.44107e+01 1.90130e-04 DD step 22482999 load imb.: force 17.2% Step Time Lambda 22483000 449660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19504e+03 1.22655e+04 3.36660e+01 6.38059e+01 -9.12065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46639e+04 -1.53074e+04 -1.25620e+05 3.18329e+04 -9.37869e+04 Temperature Pressure (bar) Constr. rmsd 3.04497e+02 6.21889e+01 1.98238e-04 DD step 22483499 load imb.: force 24.0% Step Time Lambda 22483500 449670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07822e+03 1.22430e+04 2.82550e+01 7.06255e+01 -9.12265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49379e+04 -1.53274e+04 -1.26072e+05 3.12982e+04 -9.47735e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 -2.56316e+01 2.00738e-04 DD step 22483999 load imb.: force 18.0% Step Time Lambda 22484000 449680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28753e+03 1.24912e+04 2.40603e+01 5.88295e+01 -9.07267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49444e+04 -1.53187e+04 -1.25128e+05 3.13824e+04 -9.37459e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 5.16096e+01 1.95884e-04 DD step 22484499 load imb.: force 22.2% Step Time Lambda 22484500 449690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97424e+03 1.22281e+04 3.96083e+01 5.13113e+01 -9.12245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49140e+04 -1.51695e+04 -1.26015e+05 3.10143e+04 -9.50004e+04 Temperature Pressure (bar) Constr. rmsd 2.96667e+02 6.21810e+01 1.93889e-04 DD step 22484999 load imb.: force 18.4% Step Time Lambda 22485000 449700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93592e+03 1.22217e+04 4.91713e+01 6.61107e+01 -9.11103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45561e+04 -1.52341e+04 -1.25628e+05 3.14395e+04 -9.41881e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 -9.47084e+01 1.99207e-04 DD step 22485499 load imb.: force 18.1% Step Time Lambda 22485500 449710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03092e+03 1.21170e+04 4.00000e+01 8.16263e+01 -9.09807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46828e+04 -1.52446e+04 -1.25639e+05 3.18277e+04 -9.38109e+04 Temperature Pressure (bar) Constr. rmsd 3.04448e+02 4.62449e+01 2.05322e-04 DD step 22485999 load imb.: force 19.1% Step Time Lambda 22486000 449720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24525e+03 1.22507e+04 3.31869e+01 6.42165e+01 -9.10249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48936e+04 -1.53133e+04 -1.25638e+05 3.16060e+04 -9.40324e+04 Temperature Pressure (bar) Constr. rmsd 3.02327e+02 6.51059e+01 1.99615e-04 DD step 22486499 load imb.: force 18.6% Step Time Lambda 22486500 449730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04670e+03 1.22393e+04 4.86209e+01 4.41017e+01 -9.15108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45133e+04 -1.52296e+04 -1.25875e+05 3.15630e+04 -9.43118e+04 Temperature Pressure (bar) Constr. rmsd 3.01916e+02 9.80021e+01 1.90133e-04 DD step 22486999 load imb.: force 20.6% Step Time Lambda 22487000 449740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00603e+03 1.21203e+04 3.09004e+01 6.84980e+01 -9.15357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45852e+04 -1.51750e+04 -1.26070e+05 3.20718e+04 -9.39984e+04 Temperature Pressure (bar) Constr. rmsd 3.06782e+02 -2.41673e+01 1.97110e-04 DD step 22487499 load imb.: force 18.6% Step Time Lambda 22487500 449750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35501e+03 1.26013e+04 4.24369e+01 6.06938e+01 -9.10779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53961e+04 -1.54892e+04 -1.25904e+05 3.11348e+04 -9.47690e+04 Temperature Pressure (bar) Constr. rmsd 2.97820e+02 -1.90288e+01 1.98902e-04 DD step 22487999 load imb.: force 21.2% Step Time Lambda 22488000 449760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02529e+03 1.23200e+04 5.09616e+01 4.54856e+01 -9.11166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49645e+04 -1.52152e+04 -1.25855e+05 3.19792e+04 -9.38754e+04 Temperature Pressure (bar) Constr. rmsd 3.05896e+02 -3.52180e+01 1.96590e-04 DD step 22488499 load imb.: force 18.2% Step Time Lambda 22488500 449770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44899e+03 1.21421e+04 4.81269e+01 5.55839e+01 -9.11117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42876e+04 -1.53432e+04 -1.25048e+05 3.15828e+04 -9.34649e+04 Temperature Pressure (bar) Constr. rmsd 3.02105e+02 3.66337e+01 2.11333e-04 DD step 22488999 load imb.: force 21.9% Step Time Lambda 22489000 449780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23816e+03 1.20242e+04 1.99532e+01 6.16456e+01 -9.12054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42133e+04 -1.52510e+04 -1.25326e+05 3.20771e+04 -9.32486e+04 Temperature Pressure (bar) Constr. rmsd 3.06833e+02 -2.40889e+01 1.86774e-04 DD step 22489499 load imb.: force 17.5% Step Time Lambda 22489500 449790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00615e+03 1.22096e+04 4.55728e+01 7.70384e+01 -9.13407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53611e+04 -1.51977e+04 -1.26561e+05 3.10767e+04 -9.54845e+04 Temperature Pressure (bar) Constr. rmsd 2.97263e+02 3.44458e+01 1.96147e-04 DD step 22489999 load imb.: force 17.8% Step Time Lambda 22490000 449800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11311e+03 1.20398e+04 4.21044e+01 6.27874e+01 -9.14335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46112e+04 -1.51778e+04 -1.25965e+05 3.13637e+04 -9.46011e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 8.45958e+01 1.99110e-04 DD step 22490499 load imb.: force 20.7% Step Time Lambda 22490500 449810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10674e+03 1.23334e+04 1.79769e+01 7.58604e+01 -9.09806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51929e+04 -1.53307e+04 -1.25970e+05 3.15923e+04 -9.43779e+04 Temperature Pressure (bar) Constr. rmsd 3.02196e+02 -9.09817e+01 1.93103e-04 DD step 22490999 load imb.: force 19.0% Step Time Lambda 22491000 449820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21713e+03 1.20886e+04 1.82422e+01 6.18356e+01 -9.17566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44031e+04 -1.50346e+04 -1.25809e+05 3.17055e+04 -9.41031e+04 Temperature Pressure (bar) Constr. rmsd 3.03278e+02 6.16940e+01 1.95199e-04 DD step 22491499 load imb.: force 19.9% Step Time Lambda 22491500 449830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09027e+03 1.23017e+04 3.76820e+01 4.51303e+01 -9.09298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46222e+04 -1.52349e+04 -1.25312e+05 3.18046e+04 -9.35075e+04 Temperature Pressure (bar) Constr. rmsd 3.04226e+02 -9.17178e+01 1.99305e-04 DD step 22491999 load imb.: force 18.6% Step Time Lambda 22492000 449840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09915e+03 1.22433e+04 3.46859e+01 4.65953e+01 -9.13631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51898e+04 -1.52505e+04 -1.26380e+05 3.13479e+04 -9.50318e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 -2.11123e+01 1.89286e-04 DD step 22492499 load imb.: force 17.5% Step Time Lambda 22492500 449850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98072e+03 1.22880e+04 4.96214e+01 6.36163e+01 -9.09236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44434e+04 -1.52513e+04 -1.25236e+05 3.15250e+04 -9.37114e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 -4.72736e+00 2.02183e-04 DD step 22492999 load imb.: force 16.1% Step Time Lambda 22493000 449860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06589e+03 1.22661e+04 3.35455e+01 6.17853e+01 -9.08804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45316e+04 -1.52090e+04 -1.25194e+05 3.10696e+04 -9.41240e+04 Temperature Pressure (bar) Constr. rmsd 2.97196e+02 -5.59606e+01 1.82541e-04 DD step 22493499 load imb.: force 19.3% Step Time Lambda 22493500 449870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11148e+03 1.25884e+04 4.33937e+01 8.23231e+01 -9.13739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50272e+04 -1.54071e+04 -1.25983e+05 3.16232e+04 -9.43594e+04 Temperature Pressure (bar) Constr. rmsd 3.02491e+02 -3.13095e+01 1.96663e-04 DD step 22493999 load imb.: force 17.8% Step Time Lambda 22494000 449880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15029e+03 1.25667e+04 3.63084e+01 6.65744e+01 -9.14493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52561e+04 -1.54304e+04 -1.26316e+05 3.13353e+04 -9.49806e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 2.04193e+01 1.91809e-04 DD step 22494499 load imb.: force 19.9% Step Time Lambda 22494500 449890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21157e+03 1.22122e+04 3.16344e+01 5.72580e+01 -9.10027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49056e+04 -1.51331e+04 -1.25529e+05 3.18490e+04 -9.36798e+04 Temperature Pressure (bar) Constr. rmsd 3.04651e+02 2.47317e+01 2.01500e-04 DD step 22494999 load imb.: force 20.8% Step Time Lambda 22495000 449900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98425e+03 1.22197e+04 3.89841e+01 5.36643e+01 -9.13494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48869e+04 -1.52661e+04 -1.26206e+05 3.18439e+04 -9.43619e+04 Temperature Pressure (bar) Constr. rmsd 3.04602e+02 -6.76473e+01 1.95210e-04 DD step 22495499 load imb.: force 20.3% Step Time Lambda 22495500 449910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09792e+03 1.25258e+04 1.84313e+01 5.24946e+01 -9.10585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48374e+04 -1.53614e+04 -1.25563e+05 3.13056e+04 -9.42569e+04 Temperature Pressure (bar) Constr. rmsd 2.99454e+02 1.10690e+01 2.00392e-04 DD step 22495999 load imb.: force 23.1% Step Time Lambda 22496000 449920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06215e+03 1.23227e+04 4.41439e+01 6.34097e+01 -9.18518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43508e+04 -1.52045e+04 -1.25915e+05 3.12998e+04 -9.46148e+04 Temperature Pressure (bar) Constr. rmsd 2.99398e+02 -6.03731e+00 1.89613e-04 DD step 22496499 load imb.: force 18.2% Step Time Lambda 22496500 449930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19568e+03 1.23332e+04 4.25953e+01 6.87782e+01 -9.07238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49249e+04 -1.52800e+04 -1.25288e+05 3.13540e+04 -9.39345e+04 Temperature Pressure (bar) Constr. rmsd 2.99916e+02 6.12670e+01 2.03135e-04 DD step 22496999 load imb.: force 18.4% Step Time Lambda 22497000 449940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72732e+03 1.23547e+04 4.08771e+01 5.34905e+01 -9.09652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49276e+04 -1.52350e+04 -1.25951e+05 3.12124e+04 -9.47390e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 -3.03670e+01 1.88221e-04 DD step 22497499 load imb.: force 17.8% Step Time Lambda 22497500 449950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06066e+03 1.23439e+04 2.63917e+01 4.98825e+01 -9.08766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46010e+04 -1.53100e+04 -1.25307e+05 3.17646e+04 -9.35422e+04 Temperature Pressure (bar) Constr. rmsd 3.03844e+02 -1.21510e+01 2.06179e-04 DD step 22497999 load imb.: force 17.8% Step Time Lambda 22498000 449960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85850e+03 1.21807e+04 2.76699e+01 5.16313e+01 -9.07973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42025e+04 -1.51545e+04 -1.25036e+05 3.16336e+04 -9.34022e+04 Temperature Pressure (bar) Constr. rmsd 3.02591e+02 -2.74181e+01 1.98945e-04 DD step 22498499 load imb.: force 18.5% Step Time Lambda 22498500 449970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04692e+03 1.23586e+04 2.77241e+01 6.99044e+01 -9.12855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49661e+04 -1.53909e+04 -1.26139e+05 3.10977e+04 -9.50418e+04 Temperature Pressure (bar) Constr. rmsd 2.97464e+02 2.57457e+01 1.99734e-04 DD step 22498999 load imb.: force 15.6% Step Time Lambda 22499000 449980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05339e+03 1.22188e+04 2.83918e+01 5.37445e+01 -9.18737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46624e+04 -1.51007e+04 -1.26282e+05 3.14269e+04 -9.48556e+04 Temperature Pressure (bar) Constr. rmsd 3.00614e+02 5.76363e+01 1.92788e-04 DD step 22499499 load imb.: force 19.5% Step Time Lambda 22499500 449990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04738e+03 1.20308e+04 3.16415e+01 5.45386e+01 -9.11782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46789e+04 -1.51377e+04 -1.25830e+05 3.10417e+04 -9.47888e+04 Temperature Pressure (bar) Constr. rmsd 2.96929e+02 -2.56541e+01 1.92246e-04 DD step 22499999 load imb.: force 17.8% Step Time Lambda 22500000 450000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19568e+03 1.21984e+04 3.24045e+01 6.88651e+01 -9.12149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45552e+04 -1.52816e+04 -1.25556e+05 3.14388e+04 -9.41177e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 4.25298e+01 1.90415e-04 DD step 22500499 load imb.: force 19.3% Step Time Lambda 22500500 450010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00727e+03 1.21858e+04 3.56875e+01 6.69023e+01 -9.07336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40251e+04 -1.51059e+04 -1.24569e+05 3.10997e+04 -9.34691e+04 Temperature Pressure (bar) Constr. rmsd 2.97484e+02 1.92071e+01 2.03548e-04 DD step 22500999 load imb.: force 19.5% Step Time Lambda 22501000 450020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05843e+03 1.24822e+04 2.86344e+01 6.26497e+01 -9.09752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51329e+04 -1.54028e+04 -1.25879e+05 3.16759e+04 -9.42030e+04 Temperature Pressure (bar) Constr. rmsd 3.02996e+02 2.52721e+01 1.97728e-04 DD step 22501499 load imb.: force 20.2% Step Time Lambda 22501500 450030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08172e+03 1.23438e+04 2.06489e+01 6.70586e+01 -9.09847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52081e+04 -1.53008e+04 -1.25980e+05 3.14350e+04 -9.45454e+04 Temperature Pressure (bar) Constr. rmsd 3.00691e+02 -5.17093e+01 2.06712e-04 DD step 22501999 load imb.: force 23.8% Step Time Lambda 22502000 450040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27550e+03 1.21915e+04 3.53898e+01 4.66832e+01 -9.13597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50257e+04 -1.54290e+04 -1.26265e+05 3.12980e+04 -9.49674e+04 Temperature Pressure (bar) Constr. rmsd 2.99380e+02 7.56196e+01 1.89960e-04 DD step 22502499 load imb.: force 20.3% Step Time Lambda 22502500 450050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34342e+03 1.20855e+04 3.45370e+01 6.39716e+01 -9.14211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42301e+04 -1.53987e+04 -1.25522e+05 3.16386e+04 -9.38838e+04 Temperature Pressure (bar) Constr. rmsd 3.02639e+02 -3.91026e+01 1.96746e-04 DD step 22502999 load imb.: force 16.7% Step Time Lambda 22503000 450060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02891e+03 1.22540e+04 2.34636e+01 6.39541e+01 -9.10181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48990e+04 -1.51673e+04 -1.25714e+05 3.09095e+04 -9.48046e+04 Temperature Pressure (bar) Constr. rmsd 2.95665e+02 -2.84415e+01 1.94110e-04 DD step 22503499 load imb.: force 18.2% Step Time Lambda 22503500 450070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14876e+03 1.21214e+04 3.64148e+01 7.19014e+01 -9.07181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53681e+04 -1.53195e+04 -1.26027e+05 3.10603e+04 -9.49670e+04 Temperature Pressure (bar) Constr. rmsd 2.97107e+02 -2.19141e+00 1.98366e-04 DD step 22503999 load imb.: force 19.6% Step Time Lambda 22504000 450080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15090e+03 1.20976e+04 2.97375e+01 5.58318e+01 -9.12537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47689e+04 -1.50692e+04 -1.25758e+05 3.16498e+04 -9.41080e+04 Temperature Pressure (bar) Constr. rmsd 3.02746e+02 -5.36022e+00 1.87940e-04 DD step 22504499 load imb.: force 17.5% Step Time Lambda 22504500 450090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09356e+03 1.22685e+04 3.12761e+01 5.68914e+01 -9.15533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52689e+04 -1.54166e+04 -1.26789e+05 3.15736e+04 -9.52150e+04 Temperature Pressure (bar) Constr. rmsd 3.02017e+02 1.20002e+01 1.86678e-04 DD step 22504999 load imb.: force 18.2% Step Time Lambda 22505000 450100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21773e+03 1.21456e+04 2.04938e+01 6.38252e+01 -9.12586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46567e+04 -1.52844e+04 -1.25752e+05 3.12792e+04 -9.44728e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 1.04559e+01 1.91868e-04 DD step 22505499 load imb.: force 19.9% Step Time Lambda 22505500 450110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17900e+03 1.21328e+04 2.28256e+01 4.64046e+01 -9.14204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42913e+04 -1.51214e+04 -1.25452e+05 3.13881e+04 -9.40640e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 5.29115e+01 1.98864e-04 DD step 22505999 load imb.: force 18.3% Step Time Lambda 22506000 450120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92463e+03 1.22869e+04 2.91031e+01 7.97831e+01 -9.06885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47083e+04 -1.51940e+04 -1.25270e+05 3.10052e+04 -9.42652e+04 Temperature Pressure (bar) Constr. rmsd 2.96580e+02 1.28279e+02 1.90194e-04 DD step 22506499 load imb.: force 18.0% Step Time Lambda 22506500 450130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96199e+03 1.21435e+04 3.99621e+01 5.69662e+01 -9.08128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46063e+04 -1.51375e+04 -1.25354e+05 3.16567e+04 -9.36975e+04 Temperature Pressure (bar) Constr. rmsd 3.02812e+02 1.12219e+02 1.93158e-04 DD step 22506999 load imb.: force 20.0% Step Time Lambda 22507000 450140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10973e+03 1.24607e+04 3.45436e+01 5.21769e+01 -9.17151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48405e+04 -1.53446e+04 -1.26243e+05 3.14797e+04 -9.47634e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 3.35759e+01 1.90219e-04 DD step 22507499 load imb.: force 17.5% Step Time Lambda 22507500 450150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99209e+03 1.21262e+04 2.32649e+01 4.27975e+01 -9.11220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48655e+04 -1.51390e+04 -1.25942e+05 3.16111e+04 -9.43310e+04 Temperature Pressure (bar) Constr. rmsd 3.02375e+02 9.68867e+00 2.06901e-04 DD step 22507999 load imb.: force 18.4% Step Time Lambda 22508000 450160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86130e+03 1.23574e+04 2.99614e+01 6.80735e+01 -9.11144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46892e+04 -1.52489e+04 -1.25736e+05 3.11811e+04 -9.45547e+04 Temperature Pressure (bar) Constr. rmsd 2.98262e+02 6.20621e+00 1.97265e-04 DD step 22508499 load imb.: force 21.3% Step Time Lambda 22508500 450170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96597e+03 1.22239e+04 2.50234e+01 6.55645e+01 -9.12405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39587e+04 -1.51694e+04 -1.25088e+05 3.11986e+04 -9.38895e+04 Temperature Pressure (bar) Constr. rmsd 2.98430e+02 -1.32818e-01 1.87285e-04 DD step 22508999 load imb.: force 19.2% Step Time Lambda 22509000 450180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15505e+03 1.24428e+04 4.19704e+01 4.40487e+01 -9.11204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52006e+04 -1.53019e+04 -1.25939e+05 3.12967e+04 -9.46424e+04 Temperature Pressure (bar) Constr. rmsd 2.99368e+02 -5.00211e+00 1.97554e-04 DD step 22509499 load imb.: force 17.2% Step Time Lambda 22509500 450190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14739e+03 1.20757e+04 3.18557e+01 7.66623e+01 -9.11111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45300e+04 -1.52230e+04 -1.25532e+05 3.12737e+04 -9.42588e+04 Temperature Pressure (bar) Constr. rmsd 2.99148e+02 -1.68889e+01 1.96344e-04 DD step 22509999 load imb.: force 17.2% Step Time Lambda 22510000 450200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07294e+03 1.23721e+04 2.33222e+01 6.34800e+01 -9.15298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48733e+04 -1.53189e+04 -1.26190e+05 3.09800e+04 -9.52102e+04 Temperature Pressure (bar) Constr. rmsd 2.96338e+02 1.55173e+01 1.87039e-04 DD step 22510499 load imb.: force 17.8% Step Time Lambda 22510500 450210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26859e+03 1.24309e+04 4.52722e+01 5.96151e+01 -9.17916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48924e+04 -1.53944e+04 -1.26274e+05 3.14050e+04 -9.48689e+04 Temperature Pressure (bar) Constr. rmsd 3.00404e+02 4.55383e+01 2.00708e-04 DD step 22510999 load imb.: force 21.2% Step Time Lambda 22511000 450220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08085e+03 1.23873e+04 1.61981e+01 3.76593e+01 -9.05810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51288e+04 -1.52866e+04 -1.25474e+05 3.11699e+04 -9.43045e+04 Temperature Pressure (bar) Constr. rmsd 2.98155e+02 6.46263e+01 1.92174e-04 DD step 22511499 load imb.: force 20.5% Step Time Lambda 22511500 450230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07032e+03 1.21826e+04 2.28730e+01 5.03917e+01 -9.09983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45070e+04 -1.52139e+04 -1.25393e+05 3.12361e+04 -9.41569e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 4.27500e+00 2.05816e-04 DD step 22511999 load imb.: force 18.3% Step Time Lambda 22512000 450240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07098e+03 1.22188e+04 1.99388e+01 5.10426e+01 -9.04748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45168e+04 -1.52191e+04 -1.24850e+05 3.13505e+04 -9.34993e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 2.18774e+01 2.08544e-04 DD step 22512499 load imb.: force 17.5% Step Time Lambda 22512500 450250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07289e+03 1.25148e+04 1.82081e+01 7.91929e+01 -9.07298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53065e+04 -1.54373e+04 -1.25788e+05 3.17299e+04 -9.40585e+04 Temperature Pressure (bar) Constr. rmsd 3.03512e+02 9.89137e+01 2.14065e-04 DD step 22512999 load imb.: force 18.1% Step Time Lambda 22513000 450260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99215e+03 1.23708e+04 2.56097e+01 8.07111e+01 -9.10577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50692e+04 -1.54177e+04 -1.26075e+05 3.12211e+04 -9.48543e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 4.14727e+01 2.02823e-04 DD step 22513499 load imb.: force 19.0% Step Time Lambda 22513500 450270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07017e+03 1.20520e+04 4.33875e+01 7.62792e+01 -9.08408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45966e+04 -1.51698e+04 -1.25365e+05 3.17479e+04 -9.36174e+04 Temperature Pressure (bar) Constr. rmsd 3.03685e+02 -1.73645e+01 1.92298e-04 DD step 22513999 load imb.: force 22.7% Step Time Lambda 22514000 450280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93855e+03 1.25497e+04 3.46102e+01 5.33243e+01 -9.08595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52322e+04 -1.53927e+04 -1.25908e+05 3.11558e+04 -9.47523e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 -1.63706e+01 1.99363e-04 DD step 22514499 load imb.: force 19.0% Step Time Lambda 22514500 450290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96070e+03 1.22341e+04 3.98996e+01 5.89106e+01 -9.10119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45260e+04 -1.51656e+04 -1.25410e+05 3.14876e+04 -9.39224e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 -1.60423e+00 2.04167e-04 DD step 22514999 load imb.: force 18.8% Step Time Lambda 22515000 450300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94653e+03 1.22275e+04 3.84000e+01 5.59897e+01 -9.10657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42456e+04 -1.50970e+04 -1.25140e+05 3.14934e+04 -9.36465e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 -8.91452e+00 1.88173e-04 DD step 22515499 load imb.: force 17.3% Step Time Lambda 22515500 450310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99672e+03 1.21723e+04 4.10324e+01 5.14669e+01 -9.10594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43939e+04 -1.51215e+04 -1.25313e+05 3.15905e+04 -9.37228e+04 Temperature Pressure (bar) Constr. rmsd 3.02178e+02 -5.91226e+00 2.12600e-04 DD step 22515999 load imb.: force 19.1% Step Time Lambda 22516000 450320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19593e+03 1.25295e+04 2.82208e+01 6.01019e+01 -9.12655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51764e+04 -1.53615e+04 -1.25990e+05 3.09442e+04 -9.50455e+04 Temperature Pressure (bar) Constr. rmsd 2.95996e+02 -9.26479e+01 1.89994e-04 DD step 22516499 load imb.: force 19.6% Step Time Lambda 22516500 450330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75136e+03 1.23053e+04 2.58647e+01 5.50143e+01 -9.04245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50276e+04 -1.52865e+04 -1.25601e+05 3.13959e+04 -9.42052e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 5.93172e+01 1.92766e-04 DD step 22516999 load imb.: force 22.7% Step Time Lambda 22517000 450340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03601e+03 1.21943e+04 3.57443e+01 7.32478e+01 -9.11480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45401e+04 -1.53127e+04 -1.25661e+05 3.13837e+04 -9.42777e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 -8.48113e+01 1.90417e-04 DD step 22517499 load imb.: force 20.4% Step Time Lambda 22517500 450350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97740e+03 1.21586e+04 3.08124e+01 5.61421e+01 -9.17345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47555e+04 -1.52367e+04 -1.26504e+05 3.12387e+04 -9.52651e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 1.39742e+02 1.86827e-04 DD step 22517999 load imb.: force 19.7% Step Time Lambda 22518000 450360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02690e+03 1.23768e+04 3.85942e+01 6.30723e+01 -9.06768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49937e+04 -1.52618e+04 -1.25427e+05 3.13795e+04 -9.40474e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 4.95950e+01 1.99149e-04 DD step 22518499 load imb.: force 20.5% Step Time Lambda 22518500 450370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01848e+03 1.22860e+04 4.46323e+01 5.79318e+01 -9.08629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47664e+04 -1.53528e+04 -1.25575e+05 3.11969e+04 -9.43781e+04 Temperature Pressure (bar) Constr. rmsd 2.98414e+02 -5.41029e+01 2.02197e-04 DD step 22518999 load imb.: force 20.8% Step Time Lambda 22519000 450380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97535e+03 1.21848e+04 2.53275e+01 7.14894e+01 -9.06233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49651e+04 -1.51439e+04 -1.25475e+05 3.12506e+04 -9.42248e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 1.90835e+01 2.07236e-04 DD step 22519499 load imb.: force 18.5% Step Time Lambda 22519500 450390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08530e+03 1.23458e+04 4.25515e+01 6.04677e+01 -9.08209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53097e+04 -1.52397e+04 -1.25836e+05 3.10351e+04 -9.48011e+04 Temperature Pressure (bar) Constr. rmsd 2.96866e+02 -7.22267e-01 1.95255e-04 DD step 22519999 load imb.: force 18.3% Step Time Lambda 22520000 450400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11156e+03 1.22950e+04 4.66694e+01 6.80277e+01 -9.12654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46533e+04 -1.52058e+04 -1.25603e+05 3.11872e+04 -9.44160e+04 Temperature Pressure (bar) Constr. rmsd 2.98321e+02 -8.46254e+01 1.97348e-04 DD step 22520499 load imb.: force 19.7% Step Time Lambda 22520500 450410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10791e+03 1.22290e+04 5.60635e+01 5.79565e+01 -9.12174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51377e+04 -1.51946e+04 -1.26099e+05 3.15578e+04 -9.45410e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 -3.11598e+00 1.95854e-04 DD step 22520999 load imb.: force 19.0% Step Time Lambda 22521000 450420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06954e+03 1.22735e+04 2.85249e+01 6.08543e+01 -9.12256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45029e+04 -1.50788e+04 -1.25375e+05 3.15043e+04 -9.38706e+04 Temperature Pressure (bar) Constr. rmsd 3.01354e+02 -1.42521e+02 1.85347e-04 DD step 22521499 load imb.: force 21.1% Step Time Lambda 22521500 450430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21628e+03 1.22781e+04 3.21023e+01 7.15805e+01 -9.15132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50434e+04 -1.53575e+04 -1.26316e+05 3.11671e+04 -9.51491e+04 Temperature Pressure (bar) Constr. rmsd 2.98128e+02 -2.35096e+00 2.01258e-04 DD step 22521999 load imb.: force 16.6% Step Time Lambda 22522000 450440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23742e+03 1.23563e+04 3.45083e+01 6.16618e+01 -9.09263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53313e+04 -1.54473e+04 -1.26015e+05 3.17377e+04 -9.42772e+04 Temperature Pressure (bar) Constr. rmsd 3.03587e+02 -4.70159e+01 1.96182e-04 DD step 22522499 load imb.: force 20.4% Step Time Lambda 22522500 450450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11234e+03 1.23056e+04 2.47708e+01 8.11974e+01 -9.09578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45843e+04 -1.50919e+04 -1.25110e+05 3.10845e+04 -9.40255e+04 Temperature Pressure (bar) Constr. rmsd 2.97338e+02 2.65758e+01 1.86683e-04 DD step 22522999 load imb.: force 17.7% Step Time Lambda 22523000 450460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16096e+03 1.21676e+04 3.73723e+01 7.17528e+01 -9.12660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43957e+04 -1.52707e+04 -1.25495e+05 3.13128e+04 -9.41819e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 8.27354e+01 1.89696e-04 DD step 22523499 load imb.: force 17.8% Step Time Lambda 22523500 450470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06972e+03 1.23683e+04 2.57983e+01 6.33034e+01 -9.16639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52370e+04 -1.52458e+04 -1.26620e+05 3.14459e+04 -9.51737e+04 Temperature Pressure (bar) Constr. rmsd 3.00795e+02 3.39500e+01 1.97240e-04 DD step 22523999 load imb.: force 18.4% Step Time Lambda 22524000 450480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93208e+03 1.24581e+04 2.10654e+01 8.15425e+01 -9.11335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50015e+04 -1.53505e+04 -1.25993e+05 3.12706e+04 -9.47222e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 -7.86926e+00 1.88525e-04 DD step 22524499 load imb.: force 20.0% Step Time Lambda 22524500 450490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08699e+03 1.22231e+04 3.95177e+01 6.47397e+01 -9.10910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50081e+04 -1.54180e+04 -1.26103e+05 3.20637e+04 -9.40390e+04 Temperature Pressure (bar) Constr. rmsd 3.06705e+02 -1.21060e+01 1.96900e-04 DD step 22524999 load imb.: force 17.8% Step Time Lambda 22525000 450500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12368e+03 1.22707e+04 3.06032e+01 4.96745e+01 -9.14408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44683e+04 -1.53627e+04 -1.25797e+05 3.16532e+04 -9.41440e+04 Temperature Pressure (bar) Constr. rmsd 3.02778e+02 -3.58257e+01 2.03221e-04 DD step 22525499 load imb.: force 19.3% Step Time Lambda 22525500 450510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85621e+03 1.22654e+04 3.35733e+01 5.04384e+01 -9.14051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45523e+04 -1.51733e+04 -1.25925e+05 3.17279e+04 -9.41972e+04 Temperature Pressure (bar) Constr. rmsd 3.03493e+02 -5.22307e+00 1.99558e-04 DD step 22525999 load imb.: force 18.4% Step Time Lambda 22526000 450520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40182e+03 1.23497e+04 2.46591e+01 6.32700e+01 -9.09251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52156e+04 -1.53885e+04 -1.25690e+05 3.15682e+04 -9.41215e+04 Temperature Pressure (bar) Constr. rmsd 3.01966e+02 -2.65299e+01 1.91499e-04 DD step 22526499 load imb.: force 20.1% Step Time Lambda 22526500 450530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06128e+03 1.21859e+04 3.77982e+01 6.16530e+01 -9.17702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44397e+04 -1.53095e+04 -1.26173e+05 3.11970e+04 -9.49758e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 -9.36285e+01 1.92396e-04 DD step 22526999 load imb.: force 21.2% Step Time Lambda 22527000 450540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98981e+03 1.21663e+04 2.13045e+01 5.47823e+01 -9.17422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44021e+04 -1.50562e+04 -1.25968e+05 3.20441e+04 -9.39242e+04 Temperature Pressure (bar) Constr. rmsd 3.06518e+02 -4.76557e+01 1.88366e-04 DD step 22527499 load imb.: force 18.4% Step Time Lambda 22527500 450550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04561e+03 1.21835e+04 1.51916e+01 4.80839e+01 -9.05950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52437e+04 -1.53556e+04 -1.25902e+05 3.20886e+04 -9.38134e+04 Temperature Pressure (bar) Constr. rmsd 3.06943e+02 -5.98560e+00 2.03757e-04 DD step 22527999 load imb.: force 18.7% Step Time Lambda 22528000 450560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25130e+03 1.22199e+04 4.15097e+01 6.55965e+01 -9.08607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47704e+04 -1.53122e+04 -1.25365e+05 3.15260e+04 -9.38389e+04 Temperature Pressure (bar) Constr. rmsd 3.01562e+02 6.21623e+01 1.99560e-04 DD step 22528499 load imb.: force 20.3% Step Time Lambda 22528500 450570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09409e+03 1.20783e+04 2.78275e+01 7.21821e+01 -9.14911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45007e+04 -1.52550e+04 -1.25974e+05 3.11091e+04 -9.48653e+04 Temperature Pressure (bar) Constr. rmsd 2.97574e+02 -5.13530e+01 1.86897e-04 DD step 22528999 load imb.: force 18.4% Step Time Lambda 22529000 450580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02774e+03 1.21820e+04 2.99331e+01 5.77913e+01 -9.11562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44973e+04 -1.52449e+04 -1.25601e+05 3.15218e+04 -9.40791e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 -1.40265e+01 1.97766e-04 DD step 22529499 load imb.: force 20.8% Step Time Lambda 22529500 450590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08266e+03 1.21481e+04 2.12760e+01 6.62118e+01 -9.15897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48523e+04 -1.52006e+04 -1.26324e+05 3.17476e+04 -9.45766e+04 Temperature Pressure (bar) Constr. rmsd 3.03682e+02 2.14599e+01 1.99206e-04 DD step 22529999 load imb.: force 17.1% Step Time Lambda 22530000 450600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19998e+03 1.22676e+04 3.41865e+01 7.44853e+01 -9.11509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48845e+04 -1.52132e+04 -1.25672e+05 3.14629e+04 -9.42094e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 -4.58800e+01 1.97148e-04 DD step 22530499 load imb.: force 21.2% Step Time Lambda 22530500 450610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00015e+03 1.21698e+04 1.80355e+01 6.16178e+01 -9.08303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44326e+04 -1.51400e+04 -1.25153e+05 3.11685e+04 -9.39848e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 -1.52812e+01 1.90507e-04 DD step 22530999 load imb.: force 18.6% Step Time Lambda 22531000 450620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14003e+03 1.22005e+04 4.42104e+01 7.06073e+01 -9.06481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48234e+04 -1.54658e+04 -1.25482e+05 3.12755e+04 -9.42065e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 5.07447e+00 1.97960e-04 DD step 22531499 load imb.: force 22.9% Step Time Lambda 22531500 450630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19674e+03 1.22536e+04 3.18470e+01 4.28670e+01 -9.08746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51987e+04 -1.52925e+04 -1.25841e+05 3.13510e+04 -9.44898e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -2.20298e+01 1.95786e-04 DD step 22531999 load imb.: force 18.3% Step Time Lambda 22532000 450640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20574e+03 1.23667e+04 3.87519e+01 6.47931e+01 -9.14435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50920e+04 -1.54035e+04 -1.26263e+05 3.08406e+04 -9.54224e+04 Temperature Pressure (bar) Constr. rmsd 2.95006e+02 2.68457e+01 1.92907e-04 DD step 22532499 load imb.: force 18.7% Step Time Lambda 22532500 450650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03530e+03 1.22849e+04 3.44073e+01 5.59820e+01 -9.15900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51933e+04 -1.53352e+04 -1.26708e+05 3.09504e+04 -9.57576e+04 Temperature Pressure (bar) Constr. rmsd 2.96056e+02 1.11804e+02 1.98767e-04 DD step 22532999 load imb.: force 18.3% Step Time Lambda 22533000 450660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05575e+03 1.21945e+04 3.52921e+01 6.70558e+01 -9.15906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50226e+04 -1.51771e+04 -1.26438e+05 3.15255e+04 -9.49121e+04 Temperature Pressure (bar) Constr. rmsd 3.01557e+02 2.90986e+01 2.07956e-04 DD step 22533499 load imb.: force 18.2% Step Time Lambda 22533500 450670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94315e+03 1.24574e+04 2.42187e+01 7.24630e+01 -9.07291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50619e+04 -1.53555e+04 -1.25649e+05 3.11890e+04 -9.44602e+04 Temperature Pressure (bar) Constr. rmsd 2.98338e+02 -6.45583e+01 1.82154e-04 DD step 22533999 load imb.: force 18.8% Step Time Lambda 22534000 450680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07680e+03 1.24403e+04 2.62429e+01 4.91127e+01 -9.12637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49980e+04 -1.53834e+04 -1.26053e+05 3.13009e+04 -9.47518e+04 Temperature Pressure (bar) Constr. rmsd 2.99408e+02 -1.03164e+02 2.03911e-04 DD step 22534499 load imb.: force 17.5% Step Time Lambda 22534500 450690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99652e+03 1.22228e+04 2.25398e+01 5.31459e+01 -9.19281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46746e+04 -1.52131e+04 -1.26521e+05 3.13636e+04 -9.51571e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -2.56992e-01 2.00700e-04 DD step 22534999 load imb.: force 19.4% Step Time Lambda 22535000 450700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10868e+03 1.20646e+04 2.17458e+01 8.44966e+01 -9.13120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47212e+04 -1.52673e+04 -1.26021e+05 3.13244e+04 -9.46966e+04 Temperature Pressure (bar) Constr. rmsd 2.99633e+02 -1.23633e+01 1.93520e-04 DD step 22535499 load imb.: force 17.4% Step Time Lambda 22535500 450710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89002e+03 1.22985e+04 1.67694e+01 6.99056e+01 -9.03095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50914e+04 -1.52803e+04 -1.25406e+05 3.13144e+04 -9.40916e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 -4.18565e+01 2.10569e-04 DD step 22535999 load imb.: force 20.3% Step Time Lambda 22536000 450720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95822e+03 1.21357e+04 2.25930e+01 7.27702e+01 -9.10158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41014e+04 -1.51282e+04 -1.25056e+05 3.12170e+04 -9.38392e+04 Temperature Pressure (bar) Constr. rmsd 2.98605e+02 7.17303e-01 1.94083e-04 DD step 22536499 load imb.: force 18.2% Step Time Lambda 22536500 450730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19834e+03 1.22442e+04 3.10083e+01 5.79701e+01 -9.18116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49097e+04 -1.53533e+04 -1.26543e+05 3.10345e+04 -9.55087e+04 Temperature Pressure (bar) Constr. rmsd 2.96860e+02 -9.41486e+01 1.87632e-04 DD step 22536999 load imb.: force 18.6% Step Time Lambda 22537000 450740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01040e+03 1.22519e+04 3.70089e+01 5.15573e+01 -9.11393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52770e+04 -1.53438e+04 -1.26409e+05 3.16142e+04 -9.47951e+04 Temperature Pressure (bar) Constr. rmsd 3.02405e+02 2.41018e+01 2.00416e-04 DD step 22537499 load imb.: force 19.8% Step Time Lambda 22537500 450750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09399e+03 1.20600e+04 4.14247e+01 5.66416e+01 -9.09389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49723e+04 -1.52645e+04 -1.25924e+05 3.11969e+04 -9.47267e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 7.22027e+01 1.87580e-04 DD step 22537999 load imb.: force 19.0% Step Time Lambda 22538000 450760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16048e+03 1.22675e+04 1.93668e+01 5.92271e+01 -9.16630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49251e+04 -1.53170e+04 -1.26399e+05 3.15588e+04 -9.48398e+04 Temperature Pressure (bar) Constr. rmsd 3.01875e+02 -1.10103e+01 2.02578e-04 DD step 22538499 load imb.: force 19.0% Step Time Lambda 22538500 450770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17502e+03 1.24640e+04 3.62558e+01 5.54108e+01 -9.13797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50272e+04 -1.54651e+04 -1.26141e+05 3.08708e+04 -9.52706e+04 Temperature Pressure (bar) Constr. rmsd 2.95294e+02 -1.07378e+02 1.94508e-04 DD step 22538999 load imb.: force 16.3% Step Time Lambda 22539000 450780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14910e+03 1.22990e+04 3.21725e+01 5.28097e+01 -9.15429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51431e+04 -1.53058e+04 -1.26459e+05 3.13444e+04 -9.51143e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 2.12855e+01 2.07394e-04 DD step 22539499 load imb.: force 19.2% Step Time Lambda 22539500 450790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27447e+03 1.22354e+04 2.84414e+01 4.99687e+01 -9.04449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49953e+04 -1.53371e+04 -1.25189e+05 3.13460e+04 -9.38429e+04 Temperature Pressure (bar) Constr. rmsd 2.99840e+02 -8.52468e-01 2.17514e-04 DD step 22539999 load imb.: force 18.4% Step Time Lambda 22540000 450800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06806e+03 1.20085e+04 2.66549e+01 6.12154e+01 -9.16411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44013e+04 -1.51245e+04 -1.26002e+05 3.19329e+04 -9.40695e+04 Temperature Pressure (bar) Constr. rmsd 3.05454e+02 -1.03382e+02 1.92775e-04 DD step 22540499 load imb.: force 18.5% Step Time Lambda 22540500 450810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11809e+03 1.22806e+04 3.29853e+01 6.85924e+01 -9.11462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52771e+04 -1.53505e+04 -1.26274e+05 3.08578e+04 -9.54158e+04 Temperature Pressure (bar) Constr. rmsd 2.95170e+02 -3.04518e+01 1.96529e-04 DD step 22540999 load imb.: force 20.3% Step Time Lambda 22541000 450820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14607e+03 1.24220e+04 2.63011e+01 5.14858e+01 -9.12636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53966e+04 -1.53420e+04 -1.26356e+05 3.16274e+04 -9.47289e+04 Temperature Pressure (bar) Constr. rmsd 3.02532e+02 -2.02165e+01 1.97254e-04 DD step 22541499 load imb.: force 21.7% Step Time Lambda 22541500 450830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06488e+03 1.22506e+04 2.00235e+01 5.36460e+01 -9.09622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47999e+04 -1.52474e+04 -1.25620e+05 3.15802e+04 -9.40402e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 -8.43938e+01 1.96327e-04 DD step 22541999 load imb.: force 21.6% Step Time Lambda 22542000 450840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02041e+03 1.20912e+04 2.63113e+01 5.25277e+01 -9.12895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48553e+04 -1.52570e+04 -1.26211e+05 3.15520e+04 -9.46594e+04 Temperature Pressure (bar) Constr. rmsd 3.01810e+02 -4.29382e+01 2.04914e-04 Writing checkpoint, step 22542090 at Fri Nov 28 04:02:35 2014 DD step 22542499 load imb.: force 21.6% Step Time Lambda 22542500 450850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99126e+03 1.21577e+04 3.42602e+01 7.06895e+01 -9.06803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48843e+04 -1.51888e+04 -1.25500e+05 3.17337e+04 -9.37658e+04 Temperature Pressure (bar) Constr. rmsd 3.03548e+02 2.83655e+01 2.06325e-04 DD step 22542999 load imb.: force 18.8% Step Time Lambda 22543000 450860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11898e+03 1.21963e+04 3.73156e+01 6.96875e+01 -9.11457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53974e+04 -1.53140e+04 -1.26435e+05 3.11775e+04 -9.52573e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 2.89397e+01 1.87563e-04 DD step 22543499 load imb.: force 17.4% Step Time Lambda 22543500 450870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12315e+03 1.25113e+04 4.06710e+01 8.14964e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60162e+04 -1.53595e+04 -1.26986e+05 3.11884e+04 -9.57980e+04 Temperature Pressure (bar) Constr. rmsd 2.98333e+02 4.95638e+01 2.06250e-04 DD step 22543999 load imb.: force 16.7% Step Time Lambda 22544000 450880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07226e+03 1.22700e+04 3.16271e+01 6.91091e+01 -9.14262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47150e+04 -1.51435e+04 -1.25842e+05 3.16521e+04 -9.41896e+04 Temperature Pressure (bar) Constr. rmsd 3.02767e+02 -3.64114e+01 1.87335e-04 DD step 22544499 load imb.: force 20.0% Step Time Lambda 22544500 450890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16245e+03 1.23322e+04 3.06370e+01 5.47128e+01 -9.14198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50488e+04 -1.53463e+04 -1.26235e+05 3.13116e+04 -9.49233e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 1.18371e+02 1.96037e-04 DD step 22544999 load imb.: force 15.9% Step Time Lambda 22545000 450900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20237e+03 1.20337e+04 2.22114e+01 6.38775e+01 -9.13747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47291e+04 -1.51997e+04 -1.25981e+05 3.14090e+04 -9.45723e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 -2.52856e+00 1.97593e-04 DD step 22545499 load imb.: force 19.4% Step Time Lambda 22545500 450910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02187e+03 1.21906e+04 2.92735e+01 7.08953e+01 -9.07192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45387e+04 -1.52641e+04 -1.25209e+05 3.11626e+04 -9.40468e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 -1.80406e+01 1.86278e-04 DD step 22545999 load imb.: force 20.7% Step Time Lambda 22546000 450920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15996e+03 1.21602e+04 3.05103e+01 6.31947e+01 -9.11573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47662e+04 -1.52516e+04 -1.25761e+05 3.17450e+04 -9.40162e+04 Temperature Pressure (bar) Constr. rmsd 3.03657e+02 3.87838e+00 1.99491e-04 DD step 22546499 load imb.: force 17.0% Step Time Lambda 22546500 450930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13307e+03 1.23137e+04 2.17328e+01 6.19510e+01 -9.08140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49924e+04 -1.51646e+04 -1.25441e+05 3.15451e+04 -9.38955e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 -3.02616e+01 1.87711e-04 DD step 22546999 load imb.: force 19.1% Step Time Lambda 22547000 450940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00703e+03 1.22577e+04 2.46155e+01 8.72881e+01 -9.06619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49050e+04 -1.52781e+04 -1.25468e+05 3.13487e+04 -9.41197e+04 Temperature Pressure (bar) Constr. rmsd 2.99866e+02 8.07854e+00 2.00345e-04 DD step 22547499 load imb.: force 18.7% Step Time Lambda 22547500 450950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83322e+03 1.23046e+04 1.62821e+01 6.69550e+01 -9.07282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54944e+04 -1.51864e+04 -1.26188e+05 3.14347e+04 -9.47533e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 6.27079e+01 2.01259e-04 DD step 22547999 load imb.: force 17.5% Step Time Lambda 22548000 450960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03157e+03 1.22056e+04 3.13128e+01 7.32110e+01 -9.14652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42924e+04 -1.50824e+04 -1.25498e+05 3.12398e+04 -9.42584e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 2.70097e+01 2.01945e-04 DD step 22548499 load imb.: force 18.0% Step Time Lambda 22548500 450970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06585e+03 1.22278e+04 4.12938e+01 5.19973e+01 -9.13957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42353e+04 -1.51066e+04 -1.25351e+05 3.12746e+04 -9.40761e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 3.88114e+01 1.93343e-04 DD step 22548999 load imb.: force 18.0% Step Time Lambda 22549000 450980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07261e+03 1.22620e+04 2.06683e+01 6.21646e+01 -9.05233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50036e+04 -1.53794e+04 -1.25489e+05 3.11465e+04 -9.43423e+04 Temperature Pressure (bar) Constr. rmsd 2.97932e+02 -3.11017e+01 1.98040e-04 DD step 22549499 load imb.: force 15.9% Step Time Lambda 22549500 450990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19278e+03 1.24696e+04 2.40736e+01 6.14166e+01 -9.08070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53221e+04 -1.53724e+04 -1.25754e+05 3.16732e+04 -9.40805e+04 Temperature Pressure (bar) Constr. rmsd 3.02969e+02 6.79170e+01 1.97255e-04 DD step 22549999 load imb.: force 18.4% Step Time Lambda 22550000 451000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24754e+03 1.20216e+04 3.32916e+01 4.90814e+01 -9.15692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44319e+04 -1.52303e+04 -1.25880e+05 3.11620e+04 -9.47179e+04 Temperature Pressure (bar) Constr. rmsd 2.98080e+02 3.84375e+01 1.99198e-04 DD step 22550499 load imb.: force 18.8% Step Time Lambda 22550500 451010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04458e+03 1.25625e+04 2.55972e+01 6.42437e+01 -9.11428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53647e+04 -1.53299e+04 -1.26140e+05 3.10768e+04 -9.50636e+04 Temperature Pressure (bar) Constr. rmsd 2.97265e+02 -2.60671e+01 2.14690e-04 DD step 22550999 load imb.: force 23.2% Step Time Lambda 22551000 451020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03626e+03 1.22557e+04 2.08165e+01 7.23408e+01 -9.11176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50895e+04 -1.53128e+04 -1.26135e+05 3.13639e+04 -9.47707e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 -1.10881e+02 1.95442e-04 DD step 22551499 load imb.: force 17.9% Step Time Lambda 22551500 451030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11006e+03 1.21936e+04 1.95319e+01 8.15916e+01 -9.15414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48437e+04 -1.51593e+04 -1.26140e+05 3.13611e+04 -9.47785e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 5.65386e+01 2.03861e-04 DD step 22551999 load imb.: force 19.9% Step Time Lambda 22552000 451040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96828e+03 1.22086e+04 4.81693e+01 5.52445e+01 -9.06020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50518e+04 -1.52269e+04 -1.25600e+05 3.08204e+04 -9.47800e+04 Temperature Pressure (bar) Constr. rmsd 2.94812e+02 -7.26944e+00 2.00793e-04 DD step 22552499 load imb.: force 19.9% Step Time Lambda 22552500 451050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14914e+03 1.24954e+04 3.79326e+01 9.16740e+01 -9.15624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41959e+04 -1.53200e+04 -1.25304e+05 3.16436e+04 -9.36604e+04 Temperature Pressure (bar) Constr. rmsd 3.02687e+02 -1.13406e+02 1.96171e-04 DD step 22552999 load imb.: force 19.0% Step Time Lambda 22553000 451060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12507e+03 1.22113e+04 4.70464e+01 6.67074e+01 -9.10192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49270e+04 -1.53226e+04 -1.25819e+05 3.17285e+04 -9.40902e+04 Temperature Pressure (bar) Constr. rmsd 3.03498e+02 -3.69269e+01 2.10112e-04 DD step 22553499 load imb.: force 17.7% Step Time Lambda 22553500 451070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24261e+03 1.22282e+04 2.93641e+01 6.91278e+01 -9.14136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42082e+04 -1.52660e+04 -1.25319e+05 3.16516e+04 -9.36670e+04 Temperature Pressure (bar) Constr. rmsd 3.02763e+02 -1.79652e+01 2.10698e-04 DD step 22553999 load imb.: force 16.5% Step Time Lambda 22554000 451080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96177e+03 1.24758e+04 3.05696e+01 8.62212e+01 -9.09812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47493e+04 -1.53410e+04 -1.25517e+05 3.14567e+04 -9.40605e+04 Temperature Pressure (bar) Constr. rmsd 3.00899e+02 7.15584e+01 2.06113e-04 DD step 22554499 load imb.: force 18.9% Step Time Lambda 22554500 451090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13207e+03 1.22114e+04 3.66784e+01 5.41534e+01 -9.08128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49043e+04 -1.52491e+04 -1.25532e+05 3.14901e+04 -9.40418e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 2.90540e+00 1.86567e-04 DD step 22554999 load imb.: force 18.5% Step Time Lambda 22555000 451100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13211e+03 1.22188e+04 2.85973e+01 7.24995e+01 -9.08156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53925e+04 -1.52262e+04 -1.25982e+05 3.11186e+04 -9.48637e+04 Temperature Pressure (bar) Constr. rmsd 2.97665e+02 1.17512e+02 1.92336e-04 DD step 22555499 load imb.: force 18.6% Step Time Lambda 22555500 451110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14772e+03 1.21569e+04 2.87530e+01 5.67506e+01 -9.15236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44717e+04 -1.52279e+04 -1.25833e+05 3.10536e+04 -9.47795e+04 Temperature Pressure (bar) Constr. rmsd 2.97043e+02 -7.13519e+01 1.98599e-04 DD step 22555999 load imb.: force 16.2% Step Time Lambda 22556000 451120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01256e+03 1.25275e+04 2.35971e+01 6.12225e+01 -9.12182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50104e+04 -1.53077e+04 -1.25911e+05 3.16315e+04 -9.42799e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 1.43780e+01 1.91313e-04 DD step 22556499 load imb.: force 21.7% Step Time Lambda 22556500 451130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16801e+03 1.25139e+04 2.40526e+01 4.70270e+01 -9.19290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52739e+04 -1.54296e+04 -1.26880e+05 3.15117e+04 -9.53679e+04 Temperature Pressure (bar) Constr. rmsd 3.01425e+02 -4.56006e+01 1.95446e-04 DD step 22556999 load imb.: force 17.4% Step Time Lambda 22557000 451140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23021e+03 1.22694e+04 3.02932e+01 5.63045e+01 -9.14754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45455e+04 -1.52271e+04 -1.25662e+05 3.18137e+04 -9.38481e+04 Temperature Pressure (bar) Constr. rmsd 3.04313e+02 -8.33850e-01 2.10442e-04 DD step 22557499 load imb.: force 16.5% Step Time Lambda 22557500 451150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01632e+03 1.21905e+04 5.43172e+01 4.48136e+01 -9.16247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40814e+04 -1.51213e+04 -1.25521e+05 3.15578e+04 -9.39636e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 -9.55372e+01 1.88135e-04 DD step 22557999 load imb.: force 20.7% Step Time Lambda 22558000 451160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26946e+03 1.23185e+04 4.47572e+01 6.53514e+01 -9.11392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44694e+04 -1.52719e+04 -1.25182e+05 3.13110e+04 -9.38715e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 -3.41143e+01 1.93364e-04 DD step 22558499 load imb.: force 20.0% Step Time Lambda 22558500 451170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01456e+03 1.22017e+04 3.26818e+01 5.74528e+01 -9.10404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44583e+04 -1.51723e+04 -1.25365e+05 3.12313e+04 -9.41333e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 -5.14709e+01 2.04878e-04 DD step 22558999 load imb.: force 18.9% Step Time Lambda 22559000 451180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12123e+03 1.23155e+04 3.48794e+01 5.16256e+01 -9.11508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50260e+04 -1.53319e+04 -1.25986e+05 3.16606e+04 -9.43250e+04 Temperature Pressure (bar) Constr. rmsd 3.02849e+02 9.28661e+01 1.97838e-04 DD step 22559499 load imb.: force 18.0% Step Time Lambda 22559500 451190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13909e+03 1.21866e+04 2.98349e+01 4.48838e+01 -9.13726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51185e+04 -1.51538e+04 -1.26245e+05 3.17349e+04 -9.45096e+04 Temperature Pressure (bar) Constr. rmsd 3.03560e+02 -4.07169e+01 1.97350e-04 DD step 22559999 load imb.: force 18.4% Step Time Lambda 22560000 451200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97663e+03 1.23094e+04 3.66054e+01 5.81740e+01 -9.10014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46105e+04 -1.52114e+04 -1.25443e+05 3.12960e+04 -9.41465e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 -1.15817e+01 2.02437e-04 DD step 22560499 load imb.: force 20.1% Step Time Lambda 22560500 451210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03276e+03 1.24129e+04 1.98148e+01 8.40210e+01 -9.18476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44533e+04 -1.52753e+04 -1.26027e+05 3.10993e+04 -9.49273e+04 Temperature Pressure (bar) Constr. rmsd 2.97480e+02 -3.57776e+01 1.95826e-04 DD step 22560999 load imb.: force 17.5% Step Time Lambda 22561000 451220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29570e+03 1.22072e+04 3.24604e+01 8.24633e+01 -9.10251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49484e+04 -1.53299e+04 -1.25686e+05 3.14525e+04 -9.42332e+04 Temperature Pressure (bar) Constr. rmsd 3.00858e+02 -2.56085e+01 2.04798e-04 DD step 22561499 load imb.: force 18.6% Step Time Lambda 22561500 451230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11252e+03 1.25451e+04 1.80924e+01 7.06925e+01 -9.22033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44529e+04 -1.52622e+04 -1.26172e+05 3.20266e+04 -9.41454e+04 Temperature Pressure (bar) Constr. rmsd 3.06350e+02 -4.20031e+01 2.07873e-04 DD step 22561999 load imb.: force 19.9% Step Time Lambda 22562000 451240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06660e+03 1.23103e+04 5.05150e+01 6.88510e+01 -9.13618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48390e+04 -1.52952e+04 -1.26000e+05 3.14988e+04 -9.45008e+04 Temperature Pressure (bar) Constr. rmsd 3.01301e+02 -2.65813e+00 2.07032e-04 DD step 22562499 load imb.: force 19.2% Step Time Lambda 22562500 451250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08480e+03 1.24167e+04 3.61883e+01 6.30244e+01 -9.10865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54170e+04 -1.53554e+04 -1.26258e+05 3.16009e+04 -9.46574e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 1.96285e+01 1.96785e-04 DD step 22562999 load imb.: force 19.1% Step Time Lambda 22563000 451260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32717e+03 1.23582e+04 3.35219e+01 5.49967e+01 -9.10039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50815e+04 -1.53243e+04 -1.25636e+05 3.12227e+04 -9.44132e+04 Temperature Pressure (bar) Constr. rmsd 2.98660e+02 6.70793e+01 1.90892e-04 DD step 22563499 load imb.: force 21.7% Step Time Lambda 22563500 451270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17085e+03 1.23327e+04 2.76074e+01 3.59230e+01 -9.16968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48385e+04 -1.53155e+04 -1.26284e+05 3.11344e+04 -9.51494e+04 Temperature Pressure (bar) Constr. rmsd 2.97815e+02 -2.09752e+01 1.96399e-04 DD step 22563999 load imb.: force 16.7% Step Time Lambda 22564000 451280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18074e+03 1.23332e+04 1.60083e+01 6.47201e+01 -9.14915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52879e+04 -1.52983e+04 -1.26483e+05 3.14882e+04 -9.49948e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 2.60903e+01 1.92662e-04 DD step 22564499 load imb.: force 17.8% Step Time Lambda 22564500 451290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18081e+03 1.20813e+04 2.35987e+01 5.57521e+01 -9.12133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42610e+04 -1.50841e+04 -1.25217e+05 3.12279e+04 -9.39890e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 2.57082e+01 1.99492e-04 DD step 22564999 load imb.: force 18.2% Step Time Lambda 22565000 451300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11571e+03 1.22592e+04 3.44199e+01 6.01893e+01 -9.14659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48815e+04 -1.52540e+04 -1.26132e+05 3.16384e+04 -9.44935e+04 Temperature Pressure (bar) Constr. rmsd 3.02636e+02 4.34012e+01 2.05403e-04 DD step 22565499 load imb.: force 19.3% Step Time Lambda 22565500 451310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07882e+03 1.20303e+04 1.96603e+01 8.32227e+01 -9.13510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46122e+04 -1.53191e+04 -1.26070e+05 3.13929e+04 -9.46772e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 1.00522e+02 1.98044e-04 DD step 22565999 load imb.: force 17.1% Step Time Lambda 22566000 451320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03712e+03 1.22035e+04 2.32098e+01 5.83872e+01 -9.11633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47480e+04 -1.51962e+04 -1.25785e+05 3.12877e+04 -9.44976e+04 Temperature Pressure (bar) Constr. rmsd 2.99282e+02 -3.97885e+01 2.08322e-04 DD step 22566499 load imb.: force 19.0% Step Time Lambda 22566500 451330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33930e+03 1.22968e+04 2.40310e+01 8.40720e+01 -9.19362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50686e+04 -1.54557e+04 -1.26716e+05 3.12232e+04 -9.54931e+04 Temperature Pressure (bar) Constr. rmsd 2.98666e+02 -5.40212e+01 1.96506e-04 DD step 22566999 load imb.: force 19.2% Step Time Lambda 22567000 451340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98484e+03 1.21857e+04 2.68854e+01 5.93793e+01 -9.06586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50500e+04 -1.52003e+04 -1.25652e+05 3.12115e+04 -9.44407e+04 Temperature Pressure (bar) Constr. rmsd 2.98553e+02 1.11814e+00 1.97422e-04 DD step 22567499 load imb.: force 15.6% Step Time Lambda 22567500 451350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20907e+03 1.22632e+04 1.66345e+01 5.59853e+01 -9.16216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51137e+04 -1.53069e+04 -1.26497e+05 3.14697e+04 -9.50276e+04 Temperature Pressure (bar) Constr. rmsd 3.01023e+02 1.38605e+02 1.94877e-04 DD step 22567999 load imb.: force 17.6% Step Time Lambda 22568000 451360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17322e+03 1.22621e+04 3.63359e+01 5.59886e+01 -9.08999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54826e+04 -1.54254e+04 -1.26280e+05 3.15923e+04 -9.46881e+04 Temperature Pressure (bar) Constr. rmsd 3.02196e+02 -6.92013e+01 1.90982e-04 DD step 22568499 load imb.: force 19.6% Step Time Lambda 22568500 451370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27149e+03 1.23517e+04 2.58267e+01 5.21399e+01 -9.14229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47967e+04 -1.54205e+04 -1.25939e+05 3.15627e+04 -9.43762e+04 Temperature Pressure (bar) Constr. rmsd 3.01913e+02 2.23151e+01 1.84995e-04 DD step 22568999 load imb.: force 20.8% Step Time Lambda 22569000 451380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28622e+03 1.20948e+04 3.00481e+01 7.71396e+01 -9.16218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49380e+04 -1.53570e+04 -1.26429e+05 3.14194e+04 -9.50091e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 -1.44488e+01 1.96482e-04 DD step 22569499 load imb.: force 17.4% Step Time Lambda 22569500 451390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17392e+03 1.22764e+04 1.91229e+01 4.61270e+01 -9.12573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48709e+04 -1.53675e+04 -1.25980e+05 3.11571e+04 -9.48231e+04 Temperature Pressure (bar) Constr. rmsd 2.98033e+02 3.02248e+01 2.05437e-04 DD step 22569999 load imb.: force 17.6% Step Time Lambda 22570000 451400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15233e+03 1.21479e+04 3.62320e+01 6.23169e+01 -9.09989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47671e+04 -1.52063e+04 -1.25574e+05 3.10921e+04 -9.44815e+04 Temperature Pressure (bar) Constr. rmsd 2.97411e+02 7.29735e+01 1.80113e-04 DD step 22570499 load imb.: force 16.8% Step Time Lambda 22570500 451410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02297e+03 1.22130e+04 3.34197e+01 6.24107e+01 -9.05254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53497e+04 -1.52574e+04 -1.25801e+05 3.15410e+04 -9.42596e+04 Temperature Pressure (bar) Constr. rmsd 3.01705e+02 2.43983e+00 1.94925e-04 DD step 22570999 load imb.: force 18.9% Step Time Lambda 22571000 451420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24088e+03 1.23056e+04 4.73041e+01 4.65015e+01 -9.12612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48945e+04 -1.52633e+04 -1.25779e+05 3.13046e+04 -9.44742e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 3.55626e+01 2.10177e-04 DD step 22571499 load imb.: force 17.1% Step Time Lambda 22571500 451430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97360e+03 1.20757e+04 3.79808e+01 6.44422e+01 -9.11854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44512e+04 -1.51909e+04 -1.25676e+05 3.16360e+04 -9.40398e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 -5.64094e+01 1.95441e-04 DD step 22571999 load imb.: force 18.7% Step Time Lambda 22572000 451440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06852e+03 1.22136e+04 3.72844e+01 6.07784e+01 -9.09873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44060e+04 -1.52314e+04 -1.25244e+05 3.11565e+04 -9.40880e+04 Temperature Pressure (bar) Constr. rmsd 2.98027e+02 -1.39262e+01 1.97181e-04 DD step 22572499 load imb.: force 16.9% Step Time Lambda 22572500 451450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04178e+03 1.22273e+04 3.57093e+01 7.42744e+01 -9.14803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48750e+04 -1.52033e+04 -1.26180e+05 3.13864e+04 -9.47931e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 1.32834e+01 1.99900e-04 DD step 22572999 load imb.: force 21.0% Step Time Lambda 22573000 451460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01749e+03 1.20385e+04 3.74510e+01 6.41104e+01 -9.13954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45058e+04 -1.51045e+04 -1.25848e+05 3.12590e+04 -9.45892e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 8.55738e+01 2.09200e-04 DD step 22573499 load imb.: force 19.4% Step Time Lambda 22573500 451470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00469e+03 1.22353e+04 3.60234e+01 4.10166e+01 -9.16745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52262e+04 -1.53396e+04 -1.26923e+05 3.13366e+04 -9.55868e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 5.95809e+01 2.07157e-04 DD step 22573999 load imb.: force 19.2% Step Time Lambda 22574000 451480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04823e+03 1.19933e+04 3.37556e+01 7.77349e+01 -9.09342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39387e+04 -1.50373e+04 -1.24757e+05 3.14662e+04 -9.32910e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 -5.04524e+00 1.90540e-04 DD step 22574499 load imb.: force 19.6% Step Time Lambda 22574500 451490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13775e+03 1.22273e+04 3.51046e+01 7.09582e+01 -9.11577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51053e+04 -1.53607e+04 -1.26153e+05 3.15782e+04 -9.45744e+04 Temperature Pressure (bar) Constr. rmsd 3.02061e+02 9.16574e+01 2.07851e-04 DD step 22574999 load imb.: force 20.4% Step Time Lambda 22575000 451500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10811e+03 1.18841e+04 2.05877e+01 6.65812e+01 -9.12458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44582e+04 -1.51936e+04 -1.25818e+05 3.16108e+04 -9.42074e+04 Temperature Pressure (bar) Constr. rmsd 3.02373e+02 8.46040e+01 1.91625e-04 DD step 22575499 load imb.: force 21.3% Step Time Lambda 22575500 451510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10100e+03 1.22854e+04 2.95294e+01 7.38427e+01 -9.10461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47869e+04 -1.52306e+04 -1.25574e+05 3.12410e+04 -9.43329e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 4.00931e+01 1.93150e-04 DD step 22575999 load imb.: force 18.7% Step Time Lambda 22576000 451520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08848e+03 1.21444e+04 2.67790e+01 8.12819e+01 -9.13343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45273e+04 -1.51738e+04 -1.25695e+05 3.12947e+04 -9.43998e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 -3.62845e+01 1.94956e-04 DD step 22576499 load imb.: force 18.9% Step Time Lambda 22576500 451530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07492e+03 1.22263e+04 3.43337e+01 6.54362e+01 -9.13274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50796e+04 -1.53780e+04 -1.26384e+05 3.13519e+04 -9.50322e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 -5.49006e+01 1.96107e-04 DD step 22576999 load imb.: force 20.7% Step Time Lambda 22577000 451540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14577e+03 1.20689e+04 2.31506e+01 6.30463e+01 -9.10782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49843e+04 -1.52262e+04 -1.25988e+05 3.13072e+04 -9.46807e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 8.99730e+00 2.02046e-04 DD step 22577499 load imb.: force 20.7% Step Time Lambda 22577500 451550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73034e+03 1.22264e+04 2.50522e+01 6.42875e+01 -9.06819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45772e+04 -1.51986e+04 -1.25412e+05 3.11406e+04 -9.42710e+04 Temperature Pressure (bar) Constr. rmsd 2.97875e+02 -1.02641e+01 1.88635e-04 DD step 22577999 load imb.: force 22.7% Step Time Lambda 22578000 451560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05397e+03 1.21860e+04 1.87777e+01 6.41504e+01 -9.12487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45571e+04 -1.52435e+04 -1.25726e+05 3.13558e+04 -9.43707e+04 Temperature Pressure (bar) Constr. rmsd 2.99934e+02 -2.81422e+01 1.92989e-04 DD step 22578499 load imb.: force 19.1% Step Time Lambda 22578500 451570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98576e+03 1.22513e+04 3.35309e+01 1.12535e+02 -9.09539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50376e+04 -1.52563e+04 -1.25865e+05 3.17311e+04 -9.41335e+04 Temperature Pressure (bar) Constr. rmsd 3.03523e+02 3.53960e+01 1.94596e-04 DD step 22578999 load imb.: force 19.7% Step Time Lambda 22579000 451580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99519e+03 1.19358e+04 3.23116e+01 3.82092e+01 -9.08156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49748e+04 -1.51500e+04 -1.25939e+05 3.10548e+04 -9.48841e+04 Temperature Pressure (bar) Constr. rmsd 2.97055e+02 3.08533e+01 1.91899e-04 DD step 22579499 load imb.: force 17.4% Step Time Lambda 22579500 451590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05618e+03 1.19812e+04 2.25363e+01 6.82886e+01 -9.10050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47441e+04 -1.51538e+04 -1.25775e+05 3.11604e+04 -9.46143e+04 Temperature Pressure (bar) Constr. rmsd 2.98065e+02 6.65422e+01 2.04891e-04 DD step 22579999 load imb.: force 17.7% Step Time Lambda 22580000 451600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10952e+03 1.22572e+04 2.19270e+01 6.06586e+01 -9.13526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54856e+04 -1.53238e+04 -1.26713e+05 3.12023e+04 -9.55103e+04 Temperature Pressure (bar) Constr. rmsd 2.98465e+02 -7.08691e+00 1.93772e-04 DD step 22580499 load imb.: force 19.9% Step Time Lambda 22580500 451610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06282e+03 1.25624e+04 3.66747e+01 6.42301e+01 -9.15826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49881e+04 -1.53237e+04 -1.26168e+05 3.11293e+04 -9.50389e+04 Temperature Pressure (bar) Constr. rmsd 2.97767e+02 1.28825e+01 1.85778e-04 DD step 22580999 load imb.: force 19.2% Step Time Lambda 22581000 451620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30741e+03 1.22367e+04 3.66705e+01 5.63761e+01 -9.10413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48380e+04 -1.53749e+04 -1.25617e+05 3.14041e+04 -9.42129e+04 Temperature Pressure (bar) Constr. rmsd 3.00396e+02 1.68434e+01 1.97549e-04 DD step 22581499 load imb.: force 17.6% Step Time Lambda 22581500 451630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33041e+03 1.24318e+04 2.66159e+01 7.94457e+01 -9.19190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50930e+04 -1.56142e+04 -1.26758e+05 3.14061e+04 -9.53519e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 -1.18313e+02 1.89187e-04 DD step 22581999 load imb.: force 20.6% Step Time Lambda 22582000 451640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94784e+03 1.23807e+04 2.33616e+01 5.66838e+01 -9.14078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47686e+04 -1.54249e+04 -1.26193e+05 3.14244e+04 -9.47684e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 2.37037e+01 1.94489e-04 DD step 22582499 load imb.: force 18.8% Step Time Lambda 22582500 451650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18233e+03 1.21788e+04 3.91797e+01 6.35616e+01 -9.11067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46158e+04 -1.52210e+04 -1.25480e+05 3.12153e+04 -9.42643e+04 Temperature Pressure (bar) Constr. rmsd 2.98590e+02 -3.35087e+01 1.93058e-04 DD step 22582999 load imb.: force 17.1% Step Time Lambda 22583000 451660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03330e+03 1.21521e+04 4.37756e+01 5.84879e+01 -9.09734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49922e+04 -1.51796e+04 -1.25857e+05 3.11214e+04 -9.47360e+04 Temperature Pressure (bar) Constr. rmsd 2.97691e+02 6.76294e+01 1.86627e-04 DD step 22583499 load imb.: force 17.4% Step Time Lambda 22583500 451670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03083e+03 1.21706e+04 3.95375e+01 5.69260e+01 -9.15038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46885e+04 -1.53562e+04 -1.26251e+05 3.07237e+04 -9.55269e+04 Temperature Pressure (bar) Constr. rmsd 2.93887e+02 -2.51800e+01 1.91559e-04 DD step 22583999 load imb.: force 20.1% Step Time Lambda 22584000 451680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01969e+03 1.21961e+04 4.68077e+01 5.93892e+01 -9.06764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49092e+04 -1.52965e+04 -1.25560e+05 3.12439e+04 -9.43162e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 -3.02698e+01 1.85776e-04 DD step 22584499 load imb.: force 18.4% Step Time Lambda 22584500 451690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10072e+03 1.22382e+04 3.19184e+01 8.04823e+01 -9.10380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49311e+04 -1.53421e+04 -1.25860e+05 3.12273e+04 -9.46326e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 1.57793e+01 1.92114e-04 DD step 22584999 load imb.: force 18.6% Step Time Lambda 22585000 451700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00592e+03 1.21397e+04 3.55577e+01 5.68494e+01 -9.11695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50988e+04 -1.52178e+04 -1.26248e+05 3.20465e+04 -9.42015e+04 Temperature Pressure (bar) Constr. rmsd 3.06541e+02 7.07893e+01 2.01353e-04 DD step 22585499 load imb.: force 16.7% Step Time Lambda 22585500 451710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08331e+03 1.22762e+04 2.18832e+01 7.50706e+01 -9.09892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45350e+04 -1.53018e+04 -1.25370e+05 3.12901e+04 -9.40794e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 -3.80210e+01 1.95694e-04 DD step 22585999 load imb.: force 20.2% Step Time Lambda 22586000 451720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08386e+03 1.23310e+04 3.16828e+01 9.92225e+01 -9.08564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49893e+04 -1.53395e+04 -1.25639e+05 3.13557e+04 -9.42837e+04 Temperature Pressure (bar) Constr. rmsd 2.99932e+02 5.08270e+01 1.99317e-04 DD step 22586499 load imb.: force 22.0% Step Time Lambda 22586500 451730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03713e+03 1.21243e+04 3.18200e+01 7.06138e+01 -9.13991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43399e+04 -1.50731e+04 -1.25548e+05 3.15808e+04 -9.39675e+04 Temperature Pressure (bar) Constr. rmsd 3.02085e+02 6.20850e+01 1.92865e-04 DD step 22586999 load imb.: force 16.6% Step Time Lambda 22587000 451740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06540e+03 1.23633e+04 5.14937e+01 6.69265e+01 -9.09681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51307e+04 -1.52646e+04 -1.25816e+05 3.14715e+04 -9.43448e+04 Temperature Pressure (bar) Constr. rmsd 3.01040e+02 1.02011e+02 1.91042e-04 DD step 22587499 load imb.: force 19.2% Step Time Lambda 22587500 451750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02786e+03 1.21610e+04 2.72034e+01 7.66325e+01 -9.13103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48760e+04 -1.52395e+04 -1.26133e+05 3.14652e+04 -9.46679e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 3.54240e-01 1.97541e-04 DD step 22587999 load imb.: force 18.2% Step Time Lambda 22588000 451760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15280e+03 1.21864e+04 3.64981e+01 4.41911e+01 -9.09184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48332e+04 -1.52710e+04 -1.25603e+05 3.15039e+04 -9.40988e+04 Temperature Pressure (bar) Constr. rmsd 3.01350e+02 -3.47376e+01 1.95859e-04 DD step 22588499 load imb.: force 18.4% Step Time Lambda 22588500 451770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98037e+03 1.22391e+04 5.08030e+01 7.82293e+01 -9.15862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49148e+04 -1.51777e+04 -1.26330e+05 3.14463e+04 -9.48839e+04 Temperature Pressure (bar) Constr. rmsd 3.00800e+02 -1.95134e+01 1.88970e-04 DD step 22588999 load imb.: force 16.0% Step Time Lambda 22589000 451780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96429e+03 1.21889e+04 4.72726e+01 6.73103e+01 -9.13960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49389e+04 -1.52138e+04 -1.26281e+05 3.14174e+04 -9.48633e+04 Temperature Pressure (bar) Constr. rmsd 3.00523e+02 6.08280e+00 2.01115e-04 DD step 22589499 load imb.: force 17.6% Step Time Lambda 22589500 451790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89690e+03 1.21179e+04 3.44909e+01 6.30522e+01 -9.11942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52980e+04 -1.52641e+04 -1.26644e+05 3.15923e+04 -9.50517e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 5.04729e+01 2.04208e-04 DD step 22589999 load imb.: force 18.6% Step Time Lambda 22590000 451800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07887e+03 1.23918e+04 3.42582e+01 6.98291e+01 -9.10654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47476e+04 -1.53990e+04 -1.25637e+05 3.14982e+04 -9.41392e+04 Temperature Pressure (bar) Constr. rmsd 3.01295e+02 -2.82996e+01 1.96793e-04 DD step 22590499 load imb.: force 17.6% Step Time Lambda 22590500 451810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24457e+03 1.22010e+04 3.34526e+01 4.90227e+01 -9.06836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50199e+04 -1.52687e+04 -1.25444e+05 3.10807e+04 -9.43634e+04 Temperature Pressure (bar) Constr. rmsd 2.97302e+02 -2.91492e+01 1.95935e-04 DD step 22590999 load imb.: force 18.5% Step Time Lambda 22591000 451820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21587e+03 1.24277e+04 2.51407e+01 6.38264e+01 -9.15324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46164e+04 -1.54269e+04 -1.25843e+05 3.15670e+04 -9.42763e+04 Temperature Pressure (bar) Constr. rmsd 3.01953e+02 1.07050e+02 1.84869e-04 DD step 22591499 load imb.: force 17.5% Step Time Lambda 22591500 451830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94588e+03 1.22438e+04 3.18613e+01 5.74955e+01 -9.16848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45605e+04 -1.51796e+04 -1.26146e+05 3.18211e+04 -9.43248e+04 Temperature Pressure (bar) Constr. rmsd 3.04385e+02 6.45304e+00 2.13395e-04 DD step 22591999 load imb.: force 17.8% Step Time Lambda 22592000 451840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02082e+03 1.21997e+04 5.40171e+01 6.87720e+01 -9.16608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48830e+04 -1.51852e+04 -1.26386e+05 3.16049e+04 -9.47807e+04 Temperature Pressure (bar) Constr. rmsd 3.02316e+02 -3.49849e+01 1.92054e-04 DD step 22592499 load imb.: force 20.8% Step Time Lambda 22592500 451850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20719e+03 1.22104e+04 4.09627e+01 6.27046e+01 -9.08334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49223e+04 -1.52708e+04 -1.25505e+05 3.09420e+04 -9.45633e+04 Temperature Pressure (bar) Constr. rmsd 2.95975e+02 7.83425e+01 2.00618e-04 DD step 22592999 load imb.: force 18.2% Step Time Lambda 22593000 451860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14735e+03 1.22633e+04 3.69590e+01 5.56886e+01 -9.10176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48310e+04 -1.52184e+04 -1.25564e+05 3.12854e+04 -9.42783e+04 Temperature Pressure (bar) Constr. rmsd 2.99260e+02 4.84816e+01 1.99177e-04 DD step 22593499 load imb.: force 21.3% Step Time Lambda 22593500 451870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95016e+03 1.23528e+04 3.14347e+01 5.97356e+01 -9.12065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52243e+04 -1.54199e+04 -1.26457e+05 3.16014e+04 -9.48552e+04 Temperature Pressure (bar) Constr. rmsd 3.02282e+02 4.10551e+01 1.96260e-04 DD step 22593999 load imb.: force 18.0% Step Time Lambda 22594000 451880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94615e+03 1.22643e+04 3.84655e+01 6.82311e+01 -9.12742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50445e+04 -1.52637e+04 -1.26265e+05 3.17920e+04 -9.44732e+04 Temperature Pressure (bar) Constr. rmsd 3.04106e+02 4.19849e+01 1.96558e-04 DD step 22594499 load imb.: force 20.1% Step Time Lambda 22594500 451890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21953e+03 1.22107e+04 3.33970e+01 6.49975e+01 -9.14006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49729e+04 -1.53320e+04 -1.26177e+05 3.12888e+04 -9.48880e+04 Temperature Pressure (bar) Constr. rmsd 2.99293e+02 9.88847e+00 2.04278e-04 DD step 22594999 load imb.: force 19.4% Step Time Lambda 22595000 451900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83919e+03 1.25349e+04 3.39277e+01 7.11731e+01 -9.06839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56232e+04 -1.53265e+04 -1.26154e+05 3.11140e+04 -9.50404e+04 Temperature Pressure (bar) Constr. rmsd 2.97621e+02 4.27959e+01 1.89062e-04 DD step 22595499 load imb.: force 19.1% Step Time Lambda 22595500 451910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15038e+03 1.19999e+04 4.29050e+01 6.70801e+01 -9.15372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43483e+04 -1.52194e+04 -1.25845e+05 3.18304e+04 -9.40142e+04 Temperature Pressure (bar) Constr. rmsd 3.04473e+02 8.86612e+01 2.06798e-04 DD step 22595999 load imb.: force 18.7% Step Time Lambda 22596000 451920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30010e+03 1.22922e+04 3.27742e+01 7.27036e+01 -9.12464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47459e+04 -1.53780e+04 -1.25673e+05 3.15702e+04 -9.41024e+04 Temperature Pressure (bar) Constr. rmsd 3.01984e+02 -4.78651e+01 1.92825e-04 DD step 22596499 load imb.: force 16.0% Step Time Lambda 22596500 451930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28462e+03 1.21830e+04 5.27475e+01 5.42563e+01 -9.10586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50976e+04 -1.52365e+04 -1.25818e+05 3.13322e+04 -9.44859e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 1.76594e+02 1.97410e-04 DD step 22596999 load imb.: force 17.4% Step Time Lambda 22597000 451940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08913e+03 1.23083e+04 4.36057e+01 4.84982e+01 -9.12472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46023e+04 -1.53335e+04 -1.25693e+05 3.16211e+04 -9.40724e+04 Temperature Pressure (bar) Constr. rmsd 3.02471e+02 -4.42104e+01 2.08056e-04 DD step 22597499 load imb.: force 15.9% Step Time Lambda 22597500 451950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26981e+03 1.20045e+04 1.81094e+01 7.62257e+01 -9.15584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48220e+04 -1.52139e+04 -1.26226e+05 3.13905e+04 -9.48351e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 -6.44388e+01 1.99833e-04 DD step 22597999 load imb.: force 18.3% Step Time Lambda 22598000 451960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14796e+03 1.22457e+04 3.06483e+01 6.65770e+01 -9.12799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51314e+04 -1.53513e+04 -1.26272e+05 3.10686e+04 -9.52031e+04 Temperature Pressure (bar) Constr. rmsd 2.97187e+02 5.35615e+01 1.86266e-04 DD step 22598499 load imb.: force 20.8% Step Time Lambda 22598500 451970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02338e+03 1.23872e+04 3.75620e+01 9.09597e+01 -9.11160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47031e+04 -1.53222e+04 -1.25602e+05 3.18263e+04 -9.37758e+04 Temperature Pressure (bar) Constr. rmsd 3.04434e+02 1.75024e+01 1.99038e-04 DD step 22598999 load imb.: force 17.1% Step Time Lambda 22599000 451980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06290e+03 1.23081e+04 3.67164e+01 6.77502e+01 -9.10042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54214e+04 -1.52480e+04 -1.26198e+05 3.15251e+04 -9.46730e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 5.28989e+01 2.01983e-04 DD step 22599499 load imb.: force 16.8% Step Time Lambda 22599500 451990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28112e+03 1.22784e+04 2.83661e+01 8.19850e+01 -9.14563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47155e+04 -1.54485e+04 -1.25950e+05 3.06180e+04 -9.53324e+04 Temperature Pressure (bar) Constr. rmsd 2.92876e+02 2.46975e+01 1.90297e-04 DD step 22599999 load imb.: force 19.5% Step Time Lambda 22600000 452000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26119e+03 1.21529e+04 1.94899e+01 5.46496e+01 -9.13560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50250e+04 -1.53016e+04 -1.26194e+05 3.16536e+04 -9.45407e+04 Temperature Pressure (bar) Constr. rmsd 3.02782e+02 -7.78568e+00 2.03336e-04 DD step 22600499 load imb.: force 17.3% Step Time Lambda 22600500 452010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08536e+03 1.23178e+04 2.98136e+01 5.92699e+01 -9.11711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47859e+04 -1.52762e+04 -1.25741e+05 3.12029e+04 -9.45380e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 1.11962e+01 2.28907e-04 DD step 22600999 load imb.: force 18.0% Step Time Lambda 22601000 452020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43363e+03 1.23273e+04 3.46403e+01 5.54328e+01 -9.14838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46967e+04 -1.52917e+04 -1.25621e+05 3.11370e+04 -9.44843e+04 Temperature Pressure (bar) Constr. rmsd 2.97840e+02 6.26038e+01 1.88020e-04 DD step 22601499 load imb.: force 19.6% Step Time Lambda 22601500 452030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00987e+03 1.22340e+04 4.16549e+01 5.30849e+01 -9.10120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46178e+04 -1.51819e+04 -1.25473e+05 3.11544e+04 -9.43188e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 2.65504e+01 1.99503e-04 DD step 22601999 load imb.: force 21.6% Step Time Lambda 22602000 452040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12647e+03 1.21384e+04 3.58533e+01 5.58111e+01 -9.08152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54742e+04 -1.52972e+04 -1.26230e+05 3.12393e+04 -9.49908e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 5.52246e+01 1.98736e-04 DD step 22602499 load imb.: force 17.9% Step Time Lambda 22602500 452050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88126e+03 1.22680e+04 3.04108e+01 6.06207e+01 -9.13390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47295e+04 -1.51470e+04 -1.25975e+05 3.12541e+04 -9.47211e+04 Temperature Pressure (bar) Constr. rmsd 2.98960e+02 5.38947e+01 1.92737e-04 DD step 22602999 load imb.: force 18.6% Step Time Lambda 22603000 452060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92212e+03 1.22338e+04 2.90080e+01 6.27681e+01 -9.10592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44303e+04 -1.51391e+04 -1.25381e+05 3.13428e+04 -9.40382e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 5.60343e+01 2.00686e-04 DD step 22603499 load imb.: force 18.4% Step Time Lambda 22603500 452070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00803e+03 1.25201e+04 3.46482e+01 6.01392e+01 -9.09958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54916e+04 -1.54074e+04 -1.26272e+05 3.14352e+04 -9.48367e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 2.73726e+00 1.96959e-04 DD step 22603999 load imb.: force 19.3% Step Time Lambda 22604000 452080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00614e+03 1.24749e+04 2.43825e+01 6.40836e+01 -9.12565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54769e+04 -1.52553e+04 -1.26419e+05 3.14745e+04 -9.49447e+04 Temperature Pressure (bar) Constr. rmsd 3.01069e+02 -4.62522e+01 2.01250e-04 DD step 22604499 load imb.: force 19.7% Step Time Lambda 22604500 452090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01975e+03 1.22510e+04 2.01633e+01 6.17715e+01 -9.09577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49049e+04 -1.51686e+04 -1.25679e+05 3.12115e+04 -9.44670e+04 Temperature Pressure (bar) Constr. rmsd 2.98553e+02 -9.14005e+01 1.96974e-04 DD step 22604999 load imb.: force 18.1% Step Time Lambda 22605000 452100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01411e+03 1.22215e+04 2.29204e+01 8.28967e+01 -9.09300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48313e+04 -1.52246e+04 -1.25644e+05 3.10210e+04 -9.46235e+04 Temperature Pressure (bar) Constr. rmsd 2.96731e+02 -1.68610e+01 1.82529e-04 DD step 22605499 load imb.: force 17.4% Step Time Lambda 22605500 452110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06688e+03 1.23002e+04 2.28552e+01 8.66780e+01 -9.08761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47185e+04 -1.52522e+04 -1.25370e+05 3.11989e+04 -9.41712e+04 Temperature Pressure (bar) Constr. rmsd 2.98433e+02 -4.02115e+01 1.94925e-04 DD step 22605999 load imb.: force 19.4% Step Time Lambda 22606000 452120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12218e+03 1.24180e+04 1.76857e+01 4.84221e+01 -9.08814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53772e+04 -1.53648e+04 -1.26017e+05 3.12341e+04 -9.47831e+04 Temperature Pressure (bar) Constr. rmsd 2.98769e+02 1.63292e+01 1.85347e-04 DD step 22606499 load imb.: force 18.4% Step Time Lambda 22606500 452130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18789e+03 1.23893e+04 1.76383e+01 6.74234e+01 -9.06163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52612e+04 -1.53167e+04 -1.25532e+05 3.12962e+04 -9.42359e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 5.78059e+01 1.94676e-04 DD step 22606999 load imb.: force 18.9% Step Time Lambda 22607000 452140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95468e+03 1.23427e+04 3.41677e+01 8.03494e+01 -9.09994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50355e+04 -1.53272e+04 -1.25950e+05 3.17189e+04 -9.42313e+04 Temperature Pressure (bar) Constr. rmsd 3.03407e+02 -1.66027e+01 2.05823e-04 DD step 22607499 load imb.: force 17.7% Step Time Lambda 22607500 452150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22838e+03 1.22517e+04 4.12718e+01 6.89478e+01 -9.11206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45174e+04 -1.52734e+04 -1.25321e+05 3.15193e+04 -9.38017e+04 Temperature Pressure (bar) Constr. rmsd 3.01498e+02 1.14850e+01 1.97225e-04 DD step 22607999 load imb.: force 17.9% Step Time Lambda 22608000 452160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11898e+03 1.22023e+04 3.42162e+01 4.89607e+01 -9.07461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46978e+04 -1.52474e+04 -1.25287e+05 3.12139e+04 -9.40730e+04 Temperature Pressure (bar) Constr. rmsd 2.98576e+02 -6.38687e+00 1.93945e-04 DD step 22608499 load imb.: force 18.4% Step Time Lambda 22608500 452170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06663e+03 1.22118e+04 3.90149e+01 7.03520e+01 -9.16267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48022e+04 -1.51942e+04 -1.26235e+05 3.13291e+04 -9.49063e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 -3.85894e+01 1.88397e-04 DD step 22608999 load imb.: force 16.1% Step Time Lambda 22609000 452180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12043e+03 1.21406e+04 2.86664e+01 6.38381e+01 -9.11402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44857e+04 -1.53367e+04 -1.25609e+05 3.13915e+04 -9.42176e+04 Temperature Pressure (bar) Constr. rmsd 3.00275e+02 1.05986e+02 1.89454e-04 DD step 22609499 load imb.: force 20.6% Step Time Lambda 22609500 452190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03307e+03 1.24693e+04 2.21584e+01 6.54970e+01 -9.11605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46202e+04 -1.51908e+04 -1.25381e+05 3.13383e+04 -9.40432e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 -5.43444e+01 1.96192e-04 DD step 22609999 load imb.: force 18.3% Step Time Lambda 22610000 452200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96021e+03 1.23493e+04 2.71627e+01 2.84165e+01 -9.08784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52326e+04 -1.52988e+04 -1.26045e+05 3.10485e+04 -9.49963e+04 Temperature Pressure (bar) Constr. rmsd 2.96994e+02 -4.39120e+01 2.05891e-04 DD step 22610499 load imb.: force 17.4% Step Time Lambda 22610500 452210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98204e+03 1.24910e+04 2.64420e+01 5.59079e+01 -9.13521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51960e+04 -1.52302e+04 -1.26223e+05 3.15138e+04 -9.47091e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 -6.56711e+01 1.90893e-04 DD step 22610999 load imb.: force 17.9% Step Time Lambda 22611000 452220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03069e+03 1.22431e+04 3.02408e+01 5.88017e+01 -9.10541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47000e+04 -1.52328e+04 -1.25624e+05 3.20192e+04 -9.36049e+04 Temperature Pressure (bar) Constr. rmsd 3.06279e+02 2.74776e+01 2.06120e-04 DD step 22611499 load imb.: force 17.5% Step Time Lambda 22611500 452230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30311e+03 1.23877e+04 2.56699e+01 5.95759e+01 -9.15020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48074e+04 -1.54019e+04 -1.25935e+05 3.13463e+04 -9.45890e+04 Temperature Pressure (bar) Constr. rmsd 2.99842e+02 -9.63259e+00 1.91319e-04 DD step 22611999 load imb.: force 19.3% Step Time Lambda 22612000 452240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12484e+03 1.22962e+04 3.85323e+01 5.98104e+01 -9.07895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52424e+04 -1.53678e+04 -1.25880e+05 3.09407e+04 -9.49396e+04 Temperature Pressure (bar) Constr. rmsd 2.95963e+02 4.91639e+01 1.93384e-04 DD step 22612499 load imb.: force 18.8% Step Time Lambda 22612500 452250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20441e+03 1.20813e+04 4.24790e+01 5.86104e+01 -9.09910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48655e+04 -1.52336e+04 -1.25703e+05 3.13890e+04 -9.43144e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 1.09223e+02 1.96911e-04 DD step 22612999 load imb.: force 19.1% Step Time Lambda 22613000 452260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10582e+03 1.21731e+04 2.52380e+01 5.64274e+01 -9.11692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50942e+04 -1.51874e+04 -1.26090e+05 3.12777e+04 -9.48125e+04 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 7.53316e+01 1.94547e-04 DD step 22613499 load imb.: force 19.3% Step Time Lambda 22613500 452270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19738e+03 1.21377e+04 3.50261e+01 6.41647e+01 -9.15542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42183e+04 -1.51241e+04 -1.25462e+05 3.15667e+04 -9.38956e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 -3.61965e+00 1.97884e-04 DD step 22613999 load imb.: force 20.5% Step Time Lambda 22614000 452280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14138e+03 1.23211e+04 3.21938e+01 6.76621e+01 -9.12545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47772e+04 -1.53466e+04 -1.25816e+05 3.11024e+04 -9.47136e+04 Temperature Pressure (bar) Constr. rmsd 2.97510e+02 -3.47179e+01 1.99405e-04 DD step 22614499 load imb.: force 16.8% Step Time Lambda 22614500 452290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04449e+03 1.20874e+04 3.94498e+01 8.21035e+01 -9.13941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.51418e+04 -1.26014e+05 3.13793e+04 -9.46347e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 -2.62454e+01 1.98056e-04 DD step 22614999 load imb.: force 19.6% Step Time Lambda 22615000 452300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31560e+03 1.22280e+04 3.03516e+01 4.70559e+01 -9.12092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48239e+04 -1.52318e+04 -1.25644e+05 3.13989e+04 -9.42450e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 1.88234e+01 2.01837e-04 DD step 22615499 load imb.: force 18.4% Step Time Lambda 22615500 452310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07779e+03 1.23379e+04 2.63444e+01 6.08535e+01 -9.10670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46566e+04 -1.53254e+04 -1.25546e+05 3.16324e+04 -9.39138e+04 Temperature Pressure (bar) Constr. rmsd 3.02579e+02 1.14852e+01 2.10002e-04 DD step 22615999 load imb.: force 19.7% Step Time Lambda 22616000 452320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15375e+03 1.21958e+04 3.84697e+01 6.40954e+01 -9.08448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45397e+04 -1.51641e+04 -1.25096e+05 3.12446e+04 -9.38519e+04 Temperature Pressure (bar) Constr. rmsd 2.98870e+02 7.45640e+01 1.94568e-04 DD step 22616499 load imb.: force 20.0% Step Time Lambda 22616500 452330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31636e+03 1.21905e+04 2.02391e+01 6.32327e+01 -9.11434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47101e+04 -1.52922e+04 -1.25555e+05 3.16526e+04 -9.39028e+04 Temperature Pressure (bar) Constr. rmsd 3.02772e+02 3.96737e+01 2.00793e-04 DD step 22616999 load imb.: force 18.1% Step Time Lambda 22617000 452340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05189e+03 1.20988e+04 2.52705e+01 7.08052e+01 -9.12384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40550e+04 -1.52211e+04 -1.25268e+05 3.10407e+04 -9.42270e+04 Temperature Pressure (bar) Constr. rmsd 2.96919e+02 7.66007e+01 1.84806e-04 DD step 22617499 load imb.: force 19.8% Step Time Lambda 22617500 452350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04925e+03 1.23090e+04 4.27467e+01 4.69576e+01 -9.13147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42847e+04 -1.52446e+04 -1.25396e+05 3.09832e+04 -9.44128e+04 Temperature Pressure (bar) Constr. rmsd 2.96369e+02 -4.10038e+01 2.03650e-04 DD step 22617999 load imb.: force 17.7% Step Time Lambda 22618000 452360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15754e+03 1.22339e+04 2.00170e+01 6.49839e+01 -9.13506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41457e+04 -1.52437e+04 -1.25264e+05 3.16592e+04 -9.36044e+04 Temperature Pressure (bar) Constr. rmsd 3.02836e+02 -3.11586e+01 1.98533e-04 DD step 22618499 load imb.: force 18.6% Step Time Lambda 22618500 452370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07218e+03 1.22220e+04 3.99417e+01 6.95949e+01 -9.12177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45743e+04 -1.52773e+04 -1.25666e+05 3.12827e+04 -9.43829e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 -2.85111e+01 1.97979e-04 DD step 22618999 load imb.: force 17.5% Step Time Lambda 22619000 452380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07723e+03 1.21790e+04 2.19540e+01 6.75328e+01 -9.10239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47018e+04 -1.51324e+04 -1.25512e+05 3.09180e+04 -9.45944e+04 Temperature Pressure (bar) Constr. rmsd 2.95746e+02 -3.33320e+01 1.85029e-04 DD step 22619499 load imb.: force 16.4% Step Time Lambda 22619500 452390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99084e+03 1.23443e+04 1.61600e+01 6.24330e+01 -9.06506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51074e+04 -1.52236e+04 -1.25568e+05 3.21072e+04 -9.34607e+04 Temperature Pressure (bar) Constr. rmsd 3.07121e+02 -2.64578e+01 1.97501e-04 DD step 22619999 load imb.: force 18.8% Step Time Lambda 22620000 452400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02445e+03 1.22261e+04 3.75036e+01 4.55163e+01 -9.10248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47069e+04 -1.51997e+04 -1.25598e+05 3.09431e+04 -9.46548e+04 Temperature Pressure (bar) Constr. rmsd 2.95986e+02 8.86792e+01 1.93862e-04 DD step 22620499 load imb.: force 18.9% Step Time Lambda 22620500 452410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08550e+03 1.21148e+04 2.54942e+01 5.78804e+01 -9.16064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49707e+04 -1.53095e+04 -1.26603e+05 3.14602e+04 -9.51428e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 1.66831e+01 1.92795e-04 DD step 22620999 load imb.: force 18.9% Step Time Lambda 22621000 452420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12313e+03 1.21572e+04 2.85574e+01 7.21823e+01 -9.11156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45067e+04 -1.50944e+04 -1.25336e+05 3.14070e+04 -9.39287e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 -2.01775e+01 1.93251e-04 DD step 22621499 load imb.: force 17.8% Step Time Lambda 22621500 452430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14152e+03 1.23369e+04 3.16024e+01 5.80583e+01 -9.16988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45980e+04 -1.52625e+04 -1.25991e+05 3.13497e+04 -9.46415e+04 Temperature Pressure (bar) Constr. rmsd 2.99875e+02 4.79414e+00 2.07094e-04 DD step 22621999 load imb.: force 15.0% Step Time Lambda 22622000 452440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05477e+03 1.22636e+04 1.73107e+01 7.28809e+01 -9.14081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46590e+04 -1.53398e+04 -1.25998e+05 3.06891e+04 -9.53092e+04 Temperature Pressure (bar) Constr. rmsd 2.93556e+02 9.30568e+01 1.95756e-04 DD step 22622499 load imb.: force 19.6% Step Time Lambda 22622500 452450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05724e+03 1.21698e+04 1.73991e+01 6.65901e+01 -9.12494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52497e+04 -1.51454e+04 -1.26333e+05 3.10954e+04 -9.52381e+04 Temperature Pressure (bar) Constr. rmsd 2.97443e+02 6.68678e+01 1.88131e-04 DD step 22622999 load imb.: force 17.8% Step Time Lambda 22623000 452460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82648e+03 1.23938e+04 2.53885e+01 5.45300e+01 -9.11981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49204e+04 -1.52669e+04 -1.26085e+05 3.15333e+04 -9.45520e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 2.40110e+00 1.88888e-04 DD step 22623499 load imb.: force 18.8% Step Time Lambda 22623500 452470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15079e+03 1.24082e+04 2.55304e+01 6.52791e+01 -9.09123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46200e+04 -1.51719e+04 -1.25055e+05 3.13300e+04 -9.37245e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 7.34498e+00 1.91276e-04 DD step 22623999 load imb.: force 19.3% Step Time Lambda 22624000 452480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94963e+03 1.23585e+04 2.80808e+01 5.77795e+01 -9.11959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44342e+04 -1.52265e+04 -1.25463e+05 3.15415e+04 -9.39212e+04 Temperature Pressure (bar) Constr. rmsd 3.01710e+02 -2.97737e+01 1.96367e-04 DD step 22624499 load imb.: force 18.7% Step Time Lambda 22624500 452490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32439e+03 1.23004e+04 4.37691e+01 4.82454e+01 -9.12905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50832e+04 -1.53831e+04 -1.26040e+05 3.14573e+04 -9.45828e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 1.33150e+01 1.97625e-04 DD step 22624999 load imb.: force 22.4% Step Time Lambda 22625000 452500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29748e+03 1.21971e+04 3.38495e+01 4.88709e+01 -9.12898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43388e+04 -1.51670e+04 -1.25218e+05 3.09893e+04 -9.42289e+04 Temperature Pressure (bar) Constr. rmsd 2.96428e+02 -1.19548e+02 1.90263e-04 DD step 22625499 load imb.: force 20.9% Step Time Lambda 22625500 452510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01777e+03 1.20345e+04 3.28678e+01 6.77334e+01 -9.11468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44328e+04 -1.51548e+04 -1.25582e+05 3.14016e+04 -9.41800e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 4.86125e+01 2.01665e-04 DD step 22625999 load imb.: force 18.9% Step Time Lambda 22626000 452520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11673e+03 1.21944e+04 1.88050e+01 7.21215e+01 -9.18513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46814e+04 -1.52882e+04 -1.26419e+05 3.19797e+04 -9.44391e+04 Temperature Pressure (bar) Constr. rmsd 3.05902e+02 -2.34587e+01 2.08733e-04 DD step 22626499 load imb.: force 18.9% Step Time Lambda 22626500 452530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20113e+03 1.21222e+04 3.57120e+01 5.41783e+01 -9.14288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50536e+04 -1.52705e+04 -1.26340e+05 3.13352e+04 -9.50044e+04 Temperature Pressure (bar) Constr. rmsd 2.99737e+02 1.06115e+02 2.01636e-04 DD step 22626999 load imb.: force 18.8% Step Time Lambda 22627000 452540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17276e+03 1.21188e+04 4.98485e+01 6.21455e+01 -9.12883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43624e+04 -1.50696e+04 -1.25317e+05 3.16112e+04 -9.37056e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 6.64206e+00 1.96456e-04 DD step 22627499 load imb.: force 18.2% Step Time Lambda 22627500 452550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03100e+03 1.22563e+04 2.96520e+01 5.76716e+01 -9.13950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46966e+04 -1.52939e+04 -1.26011e+05 3.09037e+04 -9.51071e+04 Temperature Pressure (bar) Constr. rmsd 2.95609e+02 7.20703e+01 1.90273e-04 DD step 22627999 load imb.: force 20.7% Step Time Lambda 22628000 452560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05754e+03 1.20320e+04 1.58144e+01 4.59613e+01 -9.07285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45490e+04 -1.52122e+04 -1.25338e+05 3.17577e+04 -9.35806e+04 Temperature Pressure (bar) Constr. rmsd 3.03778e+02 8.23824e+01 1.98699e-04 DD step 22628499 load imb.: force 16.9% Step Time Lambda 22628500 452570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11665e+03 1.22939e+04 5.03526e+01 7.84079e+01 -9.10127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48513e+04 -1.52216e+04 -1.25546e+05 3.17398e+04 -9.38064e+04 Temperature Pressure (bar) Constr. rmsd 3.03606e+02 6.04612e+01 1.93578e-04 DD step 22628999 load imb.: force 19.0% Step Time Lambda 22629000 452580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18682e+03 1.23713e+04 4.10742e+01 8.45189e+01 -9.07052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52626e+04 -1.53034e+04 -1.25588e+05 3.17819e+04 -9.38057e+04 Temperature Pressure (bar) Constr. rmsd 3.04009e+02 1.24514e+02 1.99191e-04 DD step 22629499 load imb.: force 19.2% Step Time Lambda 22629500 452590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10086e+03 1.21961e+04 2.79650e+01 6.20719e+01 -9.11362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44957e+04 -1.52059e+04 -1.25451e+05 3.13977e+04 -9.40531e+04 Temperature Pressure (bar) Constr. rmsd 3.00335e+02 -2.95712e+01 1.98698e-04 DD step 22629999 load imb.: force 18.6% Step Time Lambda 22630000 452600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91854e+03 1.20668e+04 3.34722e+01 6.66115e+01 -9.12226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48338e+04 -1.52077e+04 -1.26179e+05 3.15272e+04 -9.46515e+04 Temperature Pressure (bar) Constr. rmsd 3.01573e+02 8.51776e+01 1.96528e-04 DD step 22630499 load imb.: force 16.4% Step Time Lambda 22630500 452610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09788e+03 1.20249e+04 1.71695e+01 8.37603e+01 -9.07343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51297e+04 -1.51674e+04 -1.25808e+05 3.16636e+04 -9.41441e+04 Temperature Pressure (bar) Constr. rmsd 3.02877e+02 5.91533e+01 2.01049e-04 DD step 22630999 load imb.: force 17.0% Step Time Lambda 22631000 452620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21798e+03 1.21630e+04 2.68500e+01 6.16843e+01 -9.15050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50175e+04 -1.53595e+04 -1.26413e+05 3.10457e+04 -9.53668e+04 Temperature Pressure (bar) Constr. rmsd 2.96968e+02 -3.33593e+01 1.93101e-04 DD step 22631499 load imb.: force 23.4% Step Time Lambda 22631500 452630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08109e+03 1.22039e+04 3.54090e+01 6.35646e+01 -9.13280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49392e+04 -1.52246e+04 -1.26108e+05 3.14950e+04 -9.46129e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 -5.94847e+01 2.05419e-04 DD step 22631999 load imb.: force 20.6% Step Time Lambda 22632000 452640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02131e+03 1.26657e+04 2.60361e+01 5.89907e+01 -9.10079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55615e+04 -1.54716e+04 -1.26269e+05 3.16750e+04 -9.45940e+04 Temperature Pressure (bar) Constr. rmsd 3.02987e+02 1.14077e+02 1.95358e-04 DD step 22632499 load imb.: force 21.3% Step Time Lambda 22632500 452650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94058e+03 1.20910e+04 3.73179e+01 7.05640e+01 -9.12591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44333e+04 -1.51330e+04 -1.25686e+05 3.15070e+04 -9.41790e+04 Temperature Pressure (bar) Constr. rmsd 3.01380e+02 -4.30712e+01 1.97806e-04 DD step 22632999 load imb.: force 19.8% Step Time Lambda 22633000 452660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16571e+03 1.23070e+04 2.31763e+01 5.33003e+01 -9.09418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50969e+04 -1.53087e+04 -1.25798e+05 3.15730e+04 -9.42253e+04 Temperature Pressure (bar) Constr. rmsd 3.02011e+02 3.71506e+01 2.07690e-04 DD step 22633499 load imb.: force 18.1% Step Time Lambda 22633500 452670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15398e+03 1.23494e+04 4.33901e+01 5.28038e+01 -9.14387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50106e+04 -1.54222e+04 -1.26272e+05 3.13984e+04 -9.48736e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -3.97770e+01 1.94640e-04 DD step 22633999 load imb.: force 21.2% Step Time Lambda 22634000 452680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31690e+03 1.21573e+04 2.00434e+01 6.09723e+01 -9.07755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49979e+04 -1.53600e+04 -1.25578e+05 3.12814e+04 -9.42968e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 5.08032e+00 1.96355e-04 DD step 22634499 load imb.: force 17.6% Step Time Lambda 22634500 452690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17677e+03 1.21323e+04 2.82815e+01 9.81676e+01 -9.10043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47216e+04 -1.52196e+04 -1.25510e+05 3.13226e+04 -9.41873e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 5.87046e+01 2.03451e-04 DD step 22634999 load imb.: force 18.7% Step Time Lambda 22635000 452700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20260e+03 1.24148e+04 2.48560e+01 9.28199e+01 -9.10237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47590e+04 -1.54058e+04 -1.25453e+05 3.14921e+04 -9.39612e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 -2.40247e+00 1.94296e-04 DD step 22635499 load imb.: force 18.1% Step Time Lambda 22635500 452710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08634e+03 1.20382e+04 3.57554e+01 8.14018e+01 -9.12221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46059e+04 -1.51844e+04 -1.25771e+05 3.15407e+04 -9.42300e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 5.04963e+01 1.84997e-04 DD step 22635999 load imb.: force 20.0% Step Time Lambda 22636000 452720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94642e+03 1.23367e+04 3.64701e+01 7.24742e+01 -9.12933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50997e+04 -1.52184e+04 -1.26219e+05 3.11539e+04 -9.50654e+04 Temperature Pressure (bar) Constr. rmsd 2.98003e+02 1.32343e+01 1.90187e-04 DD step 22636499 load imb.: force 19.2% Step Time Lambda 22636500 452730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14378e+03 1.24428e+04 3.58917e+01 4.24514e+01 -9.16016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51447e+04 -1.53120e+04 -1.26393e+05 3.11751e+04 -9.52182e+04 Temperature Pressure (bar) Constr. rmsd 2.98205e+02 -4.53571e+00 1.90861e-04 DD step 22636999 load imb.: force 21.4% Step Time Lambda 22637000 452740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95435e+03 1.24274e+04 3.29257e+01 7.59149e+01 -9.10701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57480e+04 -1.52499e+04 -1.26577e+05 3.12431e+04 -9.53343e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 -4.14960e+01 2.00817e-04 DD step 22637499 load imb.: force 19.3% Step Time Lambda 22637500 452750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01415e+03 1.22344e+04 2.18577e+01 7.08325e+01 -9.12680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52869e+04 -1.50973e+04 -1.26311e+05 3.11234e+04 -9.51875e+04 Temperature Pressure (bar) Constr. rmsd 2.97711e+02 1.76094e+02 1.99719e-04 DD step 22637999 load imb.: force 18.3% Step Time Lambda 22638000 452760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16946e+03 1.22457e+04 3.81346e+01 5.08162e+01 -9.16273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47028e+04 -1.52731e+04 -1.26099e+05 3.07504e+04 -9.53487e+04 Temperature Pressure (bar) Constr. rmsd 2.94143e+02 3.50427e+01 1.90520e-04 DD step 22638499 load imb.: force 18.3% Step Time Lambda 22638500 452770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94557e+03 1.24025e+04 2.58867e+01 1.00657e+02 -9.15266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47174e+04 -1.53367e+04 -1.26106e+05 3.14650e+04 -9.46412e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 -9.75260e+01 2.06236e-04 DD step 22638999 load imb.: force 19.8% Step Time Lambda 22639000 452780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32856e+03 1.19837e+04 3.52462e+01 6.96991e+01 -9.09107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48284e+04 -1.51736e+04 -1.25496e+05 3.10300e+04 -9.44655e+04 Temperature Pressure (bar) Constr. rmsd 2.96817e+02 2.06728e+01 2.01967e-04 DD step 22639499 load imb.: force 18.9% Step Time Lambda 22639500 452790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00164e+03 1.21770e+04 3.25331e+01 6.97533e+01 -9.15412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50205e+04 -1.52834e+04 -1.26564e+05 3.13344e+04 -9.52298e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 5.38066e+01 2.01197e-04 DD step 22639999 load imb.: force 21.2% Step Time Lambda 22640000 452800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08895e+03 1.23066e+04 5.57886e+01 5.45721e+01 -9.15275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43347e+04 -1.53179e+04 -1.25674e+05 3.08810e+04 -9.47932e+04 Temperature Pressure (bar) Constr. rmsd 2.95392e+02 1.51647e+02 2.01520e-04 DD step 22640499 load imb.: force 17.5% Step Time Lambda 22640500 452810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01501e+03 1.21445e+04 4.26336e+01 4.20216e+01 -9.18794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45148e+04 -1.52012e+04 -1.26351e+05 3.13419e+04 -9.50094e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 -3.35936e+01 1.86847e-04 DD step 22640999 load imb.: force 26.4% Step Time Lambda 22641000 452820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18359e+03 1.20902e+04 2.28449e+01 5.88235e+01 -9.11030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39351e+04 -1.51489e+04 -1.24831e+05 3.18293e+04 -9.30022e+04 Temperature Pressure (bar) Constr. rmsd 3.04463e+02 3.09647e+01 2.08347e-04 DD step 22641499 load imb.: force 17.9% Step Time Lambda 22641500 452830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95877e+03 1.23223e+04 2.28665e+01 6.34866e+01 -9.16109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42096e+04 -1.51097e+04 -1.25563e+05 3.12906e+04 -9.42721e+04 Temperature Pressure (bar) Constr. rmsd 2.99310e+02 -3.87307e+01 1.91478e-04 DD step 22641999 load imb.: force 21.0% Step Time Lambda 22642000 452840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03871e+03 1.23822e+04 2.59915e+01 5.67011e+01 -9.11502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49569e+04 -1.52824e+04 -1.25886e+05 3.11367e+04 -9.47492e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 4.30152e+01 2.08167e-04 DD step 22642499 load imb.: force 21.2% Step Time Lambda 22642500 452850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13225e+03 1.21873e+04 2.97331e+01 6.55517e+01 -9.15575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50436e+04 -1.52205e+04 -1.26407e+05 3.19802e+04 -9.44267e+04 Temperature Pressure (bar) Constr. rmsd 3.05906e+02 2.93729e+01 1.93871e-04 DD step 22642999 load imb.: force 17.8% Step Time Lambda 22643000 452860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04287e+03 1.22007e+04 3.58954e+01 5.05947e+01 -9.13479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49998e+04 -1.52803e+04 -1.26298e+05 3.11483e+04 -9.51495e+04 Temperature Pressure (bar) Constr. rmsd 2.97949e+02 -4.86517e+01 1.88310e-04 DD step 22643499 load imb.: force 19.8% Step Time Lambda 22643500 452870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11388e+03 1.21738e+04 5.42635e+01 6.95069e+01 -9.15943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48378e+04 -1.53610e+04 -1.26382e+05 3.16350e+04 -9.47466e+04 Temperature Pressure (bar) Constr. rmsd 3.02604e+02 -5.26792e+01 1.87748e-04 DD step 22643999 load imb.: force 19.0% Step Time Lambda 22644000 452880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00959e+03 1.23264e+04 2.87197e+01 4.40987e+01 -9.09923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45787e+04 -1.52335e+04 -1.25396e+05 3.10400e+04 -9.43558e+04 Temperature Pressure (bar) Constr. rmsd 2.96913e+02 -2.93893e+01 2.13134e-04 DD step 22644499 load imb.: force 17.5% Step Time Lambda 22644500 452890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04852e+03 1.24753e+04 2.66146e+01 6.34955e+01 -9.12121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49065e+04 -1.54707e+04 -1.25975e+05 3.19545e+04 -9.40208e+04 Temperature Pressure (bar) Constr. rmsd 3.05661e+02 -6.72939e+01 1.98074e-04 DD step 22644999 load imb.: force 17.5% Step Time Lambda 22645000 452900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86154e+03 1.23066e+04 1.98096e+01 5.60956e+01 -9.11921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50651e+04 -1.52988e+04 -1.26312e+05 3.18777e+04 -9.44342e+04 Temperature Pressure (bar) Constr. rmsd 3.04926e+02 2.19312e+01 2.04857e-04 DD step 22645499 load imb.: force 18.1% Step Time Lambda 22645500 452910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19056e+03 1.20422e+04 3.29752e+01 6.14522e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45029e+04 -1.52212e+04 -1.25459e+05 3.15139e+04 -9.39450e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 2.04196e+01 1.89600e-04 DD step 22645999 load imb.: force 20.9% Step Time Lambda 22646000 452920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13297e+03 1.21704e+04 3.72384e+01 8.07252e+01 -9.09991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45073e+04 -1.52747e+04 -1.25360e+05 3.16861e+04 -9.36736e+04 Temperature Pressure (bar) Constr. rmsd 3.03093e+02 4.37378e+01 1.90254e-04 DD step 22646499 load imb.: force 18.2% Step Time Lambda 22646500 452930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37653e+03 1.22337e+04 3.37269e+01 7.09640e+01 -9.14509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52200e+04 -1.54348e+04 -1.26391e+05 3.09767e+04 -9.54140e+04 Temperature Pressure (bar) Constr. rmsd 2.96307e+02 -3.20009e+01 1.88991e-04 DD step 22646999 load imb.: force 19.1% Step Time Lambda 22647000 452940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26281e+03 1.21449e+04 3.95199e+01 7.87410e+01 -9.15494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46261e+04 -1.51350e+04 -1.25784e+05 3.12215e+04 -9.45630e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 -1.91067e+01 1.97690e-04 DD step 22647499 load imb.: force 18.7% Step Time Lambda 22647500 452950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21547e+03 1.19440e+04 1.69219e+01 6.97935e+01 -9.17523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41794e+04 -1.51263e+04 -1.25812e+05 3.12044e+04 -9.46073e+04 Temperature Pressure (bar) Constr. rmsd 2.98485e+02 -2.18791e+01 1.85487e-04 DD step 22647999 load imb.: force 18.8% Step Time Lambda 22648000 452960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07670e+03 1.20912e+04 2.40214e+01 6.95580e+01 -9.11343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44275e+04 -1.53340e+04 -1.25634e+05 3.13473e+04 -9.42869e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 -2.05332e+01 1.96021e-04 DD step 22648499 load imb.: force 20.0% Step Time Lambda 22648500 452970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07606e+03 1.21039e+04 3.12201e+01 6.88328e+01 -9.14164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45983e+04 -1.53535e+04 -1.26088e+05 3.16488e+04 -9.44394e+04 Temperature Pressure (bar) Constr. rmsd 3.02736e+02 -1.04137e+02 1.89018e-04 DD step 22648999 load imb.: force 18.9% Step Time Lambda 22649000 452980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02426e+03 1.20984e+04 2.47006e+01 8.28460e+01 -9.18703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42939e+04 -1.52552e+04 -1.26189e+05 3.15841e+04 -9.46051e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 -3.37556e+01 1.85989e-04 DD step 22649499 load imb.: force 18.5% Step Time Lambda 22649500 452990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09686e+03 1.22313e+04 3.06020e+01 7.71219e+01 -9.11404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51569e+04 -1.52561e+04 -1.26117e+05 3.12363e+04 -9.48811e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 2.42249e+01 1.86094e-04 DD step 22649999 load imb.: force 17.3% Step Time Lambda 22650000 453000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12393e+03 1.24212e+04 2.49903e+01 6.51722e+01 -9.12933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52106e+04 -1.53390e+04 -1.26208e+05 3.11727e+04 -9.50349e+04 Temperature Pressure (bar) Constr. rmsd 2.98182e+02 4.05205e+01 1.91643e-04 DD step 22650499 load imb.: force 20.9% Step Time Lambda 22650500 453010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97369e+03 1.23360e+04 3.93237e+01 6.71496e+01 -9.12408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45251e+04 -1.52965e+04 -1.25646e+05 3.16327e+04 -9.40136e+04 Temperature Pressure (bar) Constr. rmsd 3.02582e+02 -6.00618e+01 2.07125e-04 DD step 22650999 load imb.: force 19.4% Step Time Lambda 22651000 453020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98653e+03 1.22281e+04 4.50339e+01 6.27458e+01 -9.16784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47718e+04 -1.51696e+04 -1.26297e+05 3.17740e+04 -9.45234e+04 Temperature Pressure (bar) Constr. rmsd 3.03934e+02 -5.35427e+01 1.98978e-04 DD step 22651499 load imb.: force 16.5% Step Time Lambda 22651500 453030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19621e+03 1.23419e+04 2.46673e+01 6.58489e+01 -9.12911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44740e+04 -1.51742e+04 -1.25311e+05 3.13633e+04 -9.39474e+04 Temperature Pressure (bar) Constr. rmsd 3.00005e+02 5.35049e+01 2.03969e-04 DD step 22651999 load imb.: force 19.7% Step Time Lambda 22652000 453040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12494e+03 1.21407e+04 1.85479e+01 6.23608e+01 -9.14299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48036e+04 -1.53117e+04 -1.26199e+05 3.12781e+04 -9.49206e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 5.12663e+01 1.99074e-04 DD step 22652499 load imb.: force 18.6% Step Time Lambda 22652500 453050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38098e+03 1.22979e+04 2.99050e+01 6.03514e+01 -9.13088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42835e+04 -1.54291e+04 -1.25252e+05 3.16136e+04 -9.36387e+04 Temperature Pressure (bar) Constr. rmsd 3.02400e+02 4.31412e+01 1.86238e-04 DD step 22652999 load imb.: force 19.4% Step Time Lambda 22653000 453060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95587e+03 1.25567e+04 4.58464e+01 5.96326e+01 -9.08721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52462e+04 -1.54636e+04 -1.25964e+05 3.10291e+04 -9.49347e+04 Temperature Pressure (bar) Constr. rmsd 2.96808e+02 4.47689e+01 1.90155e-04 DD step 22653499 load imb.: force 17.1% Step Time Lambda 22653500 453070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20563e+03 1.22833e+04 3.28302e+01 7.12687e+01 -9.08972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52888e+04 -1.53612e+04 -1.25954e+05 3.11633e+04 -9.47909e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 7.13892e+01 2.00781e-04 DD step 22653999 load imb.: force 17.4% Step Time Lambda 22654000 453080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01891e+03 1.20531e+04 4.42090e+01 5.05413e+01 -9.10614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41305e+04 -1.50445e+04 -1.25070e+05 3.19583e+04 -9.31115e+04 Temperature Pressure (bar) Constr. rmsd 3.05697e+02 1.31273e+01 1.95418e-04 DD step 22654499 load imb.: force 17.7% Step Time Lambda 22654500 453090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16141e+03 1.23900e+04 3.52261e+01 6.31833e+01 -9.15454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47350e+04 -1.52038e+04 -1.25834e+05 3.16527e+04 -9.41816e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 -1.02681e+02 1.94097e-04 DD step 22654999 load imb.: force 19.6% Step Time Lambda 22655000 453100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35128e+03 1.20931e+04 2.86441e+01 6.07316e+01 -9.09881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48754e+04 -1.52089e+04 -1.25539e+05 3.09882e+04 -9.45503e+04 Temperature Pressure (bar) Constr. rmsd 2.96418e+02 1.03606e+02 1.89518e-04 DD step 22655499 load imb.: force 21.0% Step Time Lambda 22655500 453110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07408e+03 1.24594e+04 2.38360e+01 4.79609e+01 -9.11662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52481e+04 -1.53981e+04 -1.26207e+05 3.18935e+04 -9.43136e+04 Temperature Pressure (bar) Constr. rmsd 3.05077e+02 -5.20111e+01 2.00236e-04 DD step 22655999 load imb.: force 19.3% Step Time Lambda 22656000 453120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16451e+03 1.23066e+04 2.66641e+01 4.99548e+01 -9.06417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50921e+04 -1.51231e+04 -1.25309e+05 3.10718e+04 -9.42374e+04 Temperature Pressure (bar) Constr. rmsd 2.97216e+02 7.83791e+01 1.89865e-04 DD step 22656499 load imb.: force 16.0% Step Time Lambda 22656500 453130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16500e+03 1.22680e+04 2.61233e+01 5.16810e+01 -9.07947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44458e+04 -1.51484e+04 -1.24878e+05 3.09405e+04 -9.39377e+04 Temperature Pressure (bar) Constr. rmsd 2.95961e+02 9.22145e+01 1.96932e-04 DD step 22656999 load imb.: force 17.3% Step Time Lambda 22657000 453140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05081e+03 1.22672e+04 3.92960e+01 5.20683e+01 -9.08153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57287e+04 -1.52753e+04 -1.26410e+05 3.17150e+04 -9.46950e+04 Temperature Pressure (bar) Constr. rmsd 3.03369e+02 2.45054e+01 1.92447e-04 DD step 22657499 load imb.: force 18.0% Step Time Lambda 22657500 453150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95530e+03 1.23660e+04 2.90956e+01 6.45235e+01 -9.10210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52954e+04 -1.53909e+04 -1.26292e+05 3.14854e+04 -9.48070e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 1.90849e+00 2.08012e-04 DD step 22657999 load imb.: force 18.2% Step Time Lambda 22658000 453160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08177e+03 1.20777e+04 4.38147e+01 7.60384e+01 -9.16022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47329e+04 -1.51618e+04 -1.26218e+05 3.13831e+04 -9.48345e+04 Temperature Pressure (bar) Constr. rmsd 3.00195e+02 3.53833e+01 1.84292e-04 DD step 22658499 load imb.: force 18.4% Step Time Lambda 22658500 453170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15261e+03 1.23591e+04 2.03350e+01 6.41266e+01 -9.10480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50844e+04 -1.53242e+04 -1.25860e+05 3.13886e+04 -9.44718e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 2.35360e+00 1.90117e-04 DD step 22658999 load imb.: force 18.0% Step Time Lambda 22659000 453180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08925e+03 1.20635e+04 3.04192e+01 8.80207e+01 -9.14066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45060e+04 -1.51219e+04 -1.25763e+05 3.10840e+04 -9.46794e+04 Temperature Pressure (bar) Constr. rmsd 2.97333e+02 6.23029e+01 1.96144e-04 DD step 22659499 load imb.: force 15.6% Step Time Lambda 22659500 453190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98390e+03 1.22548e+04 3.23987e+01 8.06574e+01 -9.12364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47625e+04 -1.51595e+04 -1.25807e+05 3.14198e+04 -9.43869e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 -8.08568e+00 1.87546e-04 DD step 22659999 load imb.: force 18.6% Step Time Lambda 22660000 453200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03772e+03 1.23412e+04 2.58668e+01 5.20439e+01 -9.11690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48594e+04 -1.53050e+04 -1.25877e+05 3.14551e+04 -9.44214e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 7.88129e+01 2.09001e-04 DD step 22660499 load imb.: force 21.9% Step Time Lambda 22660500 453210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26680e+03 1.22770e+04 2.40824e+01 5.41743e+01 -9.13828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46126e+04 -1.53239e+04 -1.25697e+05 3.09250e+04 -9.47723e+04 Temperature Pressure (bar) Constr. rmsd 2.95813e+02 3.21465e+01 2.02903e-04 DD step 22660999 load imb.: force 17.9% Step Time Lambda 22661000 453220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19333e+03 1.22663e+04 4.09914e+01 5.57287e+01 -9.11739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53956e+04 -1.53023e+04 -1.26315e+05 3.06501e+04 -9.56653e+04 Temperature Pressure (bar) Constr. rmsd 2.93184e+02 7.33411e+01 1.93101e-04 DD step 22661499 load imb.: force 17.4% Step Time Lambda 22661500 453230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12913e+03 1.21904e+04 2.62772e+01 4.74904e+01 -9.06762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45032e+04 -1.53253e+04 -1.25111e+05 3.13862e+04 -9.37252e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 3.29806e+01 1.89934e-04 DD step 22661999 load imb.: force 19.6% Step Time Lambda 22662000 453240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11075e+03 1.22565e+04 2.43299e+01 6.88654e+01 -9.10535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45453e+04 -1.52844e+04 -1.25423e+05 3.12879e+04 -9.41349e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 9.26837e+00 1.97019e-04 DD step 22662499 load imb.: force 15.9% Step Time Lambda 22662500 453250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94052e+03 1.21029e+04 3.01242e+01 6.29616e+01 -9.10396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48043e+04 -1.51194e+04 -1.25827e+05 3.15988e+04 -9.42279e+04 Temperature Pressure (bar) Constr. rmsd 3.02258e+02 6.57528e+01 1.98331e-04 DD step 22662999 load imb.: force 17.0% Step Time Lambda 22663000 453260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16490e+03 1.20335e+04 3.82847e+01 5.98197e+01 -9.08318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37627e+04 -1.51971e+04 -1.24495e+05 3.15451e+04 -9.29500e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 -4.01151e+00 2.10146e-04 DD step 22663499 load imb.: force 18.3% Step Time Lambda 22663500 453270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11994e+03 1.25110e+04 2.73555e+01 6.00426e+01 -9.15282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50898e+04 -1.53321e+04 -1.26232e+05 3.12770e+04 -9.49548e+04 Temperature Pressure (bar) Constr. rmsd 2.99180e+02 -4.79422e+01 1.96201e-04 DD step 22663999 load imb.: force 17.5% Step Time Lambda 22664000 453280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11047e+03 1.24180e+04 2.52046e+01 7.31455e+01 -9.04742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44456e+04 -1.52438e+04 -1.24537e+05 3.15560e+04 -9.29807e+04 Temperature Pressure (bar) Constr. rmsd 3.01848e+02 5.72256e+01 1.99292e-04 DD step 22664499 load imb.: force 17.5% Step Time Lambda 22664500 453290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06009e+03 1.23617e+04 1.35616e+01 7.46309e+01 -9.08456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45533e+04 -1.53610e+04 -1.25250e+05 3.12767e+04 -9.39732e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 -2.86900e+01 1.92428e-04 DD step 22664999 load imb.: force 17.7% Step Time Lambda 22665000 453300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33690e+03 1.22415e+04 3.81169e+01 7.05881e+01 -9.10671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45469e+04 -1.54819e+04 -1.25409e+05 3.12269e+04 -9.41820e+04 Temperature Pressure (bar) Constr. rmsd 2.98700e+02 -6.23476e+01 1.80555e-04 DD step 22665499 load imb.: force 16.7% Step Time Lambda 22665500 453310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26182e+03 1.24187e+04 1.68407e+01 8.52184e+01 -9.15905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54604e+04 -1.54509e+04 -1.26719e+05 3.19320e+04 -9.47873e+04 Temperature Pressure (bar) Constr. rmsd 3.05445e+02 4.13275e+01 2.00870e-04 DD step 22665999 load imb.: force 18.4% Step Time Lambda 22666000 453320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22530e+03 1.20667e+04 1.77407e+01 6.95182e+01 -9.12531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53923e+04 -1.52633e+04 -1.26530e+05 3.14088e+04 -9.51207e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 8.27766e+01 1.94958e-04 DD step 22666499 load imb.: force 17.5% Step Time Lambda 22666500 453330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13776e+03 1.21982e+04 4.21705e+01 6.84647e+01 -9.09929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53211e+04 -1.54942e+04 -1.26362e+05 3.12290e+04 -9.51325e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 1.59908e+01 1.95943e-04 DD step 22666999 load imb.: force 20.5% Step Time Lambda 22667000 453340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98674e+03 1.22048e+04 3.25059e+01 5.70588e+01 -9.13378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48004e+04 -1.51646e+04 -1.26022e+05 3.14273e+04 -9.45944e+04 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 -1.93801e+01 1.99174e-04 DD step 22667499 load imb.: force 18.3% Step Time Lambda 22667500 453350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01631e+03 1.21478e+04 2.80718e+01 7.12988e+01 -9.11550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50423e+04 -1.51557e+04 -1.26090e+05 3.20235e+04 -9.40660e+04 Temperature Pressure (bar) Constr. rmsd 3.06320e+02 2.61517e+01 2.02962e-04 DD step 22667999 load imb.: force 19.3% Step Time Lambda 22668000 453360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02760e+03 1.23234e+04 3.45595e+01 4.71079e+01 -9.08735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50899e+04 -1.52660e+04 -1.25797e+05 3.12167e+04 -9.45801e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 6.28117e+01 1.92131e-04 DD step 22668499 load imb.: force 17.3% Step Time Lambda 22668500 453370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03957e+03 1.22473e+04 5.07975e+01 9.05696e+01 -9.10093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53020e+04 -1.53175e+04 -1.26201e+05 3.15469e+04 -9.46536e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 3.61711e+01 1.94045e-04 DD step 22668999 load imb.: force 16.9% Step Time Lambda 22669000 453380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00741e+03 1.19826e+04 3.60862e+01 5.74606e+01 -9.05338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47192e+04 -1.51953e+04 -1.25365e+05 3.10837e+04 -9.42810e+04 Temperature Pressure (bar) Constr. rmsd 2.97331e+02 1.91928e+01 1.92754e-04 DD step 22669499 load imb.: force 16.4% Step Time Lambda 22669500 453390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33485e+03 1.21827e+04 3.21203e+01 6.14527e+01 -9.18827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45534e+04 -1.52872e+04 -1.26112e+05 3.14113e+04 -9.47009e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 -6.60263e+01 1.93552e-04 DD step 22669999 load imb.: force 20.7% Step Time Lambda 22670000 453400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30791e+03 1.22657e+04 4.64421e+01 5.76826e+01 -9.13273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48055e+04 -1.51836e+04 -1.25639e+05 3.11688e+04 -9.44698e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 -4.84460e+01 2.03487e-04 DD step 22670499 load imb.: force 16.1% Step Time Lambda 22670500 453410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15563e+03 1.22340e+04 5.38684e+01 7.17344e+01 -9.14287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44498e+04 -1.53391e+04 -1.25702e+05 3.12486e+04 -9.44537e+04 Temperature Pressure (bar) Constr. rmsd 2.98908e+02 2.96300e+01 1.89228e-04 DD step 22670999 load imb.: force 19.8% Step Time Lambda 22671000 453420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15685e+03 1.22929e+04 4.82372e+01 8.05869e+01 -9.09128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50047e+04 -1.52154e+04 -1.25554e+05 3.16613e+04 -9.38931e+04 Temperature Pressure (bar) Constr. rmsd 3.02855e+02 -3.89082e+00 2.16189e-04 DD step 22671499 load imb.: force 19.7% Step Time Lambda 22671500 453430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19341e+03 1.23390e+04 3.97298e+01 7.06624e+01 -9.14738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50905e+04 -1.53215e+04 -1.26243e+05 3.16004e+04 -9.46424e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 1.93852e+01 1.86710e-04 DD step 22671999 load imb.: force 18.5% Step Time Lambda 22672000 453440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91758e+03 1.22903e+04 5.26841e+01 5.58775e+01 -9.07034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54141e+04 -1.53182e+04 -1.26119e+05 3.14530e+04 -9.46663e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 -4.04769e+00 1.93339e-04 DD step 22672499 load imb.: force 20.1% Step Time Lambda 22672500 453450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89372e+03 1.21853e+04 3.59045e+01 4.51193e+01 -9.07492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46868e+04 -1.51883e+04 -1.25464e+05 3.13289e+04 -9.41354e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 -1.09087e+01 1.87740e-04 DD step 22672999 load imb.: force 17.7% Step Time Lambda 22673000 453460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99279e+03 1.21751e+04 3.51769e+01 5.80610e+01 -9.11293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45759e+04 -1.52479e+04 -1.25692e+05 3.13473e+04 -9.43447e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 -1.18544e+01 1.91181e-04 DD step 22673499 load imb.: force 19.4% Step Time Lambda 22673500 453470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05337e+03 1.20940e+04 2.98341e+01 6.01179e+01 -9.08816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45606e+04 -1.52318e+04 -1.25437e+05 3.14929e+04 -9.39438e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 7.11845e+01 1.95183e-04 DD step 22673999 load imb.: force 20.2% Step Time Lambda 22674000 453480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99156e+03 1.24103e+04 3.68936e+01 7.17881e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54217e+04 -1.54067e+04 -1.26375e+05 3.19226e+04 -9.44526e+04 Temperature Pressure (bar) Constr. rmsd 3.05355e+02 7.76169e+01 2.03613e-04 DD step 22674499 load imb.: force 18.6% Step Time Lambda 22674500 453490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39534e+03 1.24209e+04 2.84150e+01 6.11403e+01 -9.16755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51060e+04 -1.55086e+04 -1.26384e+05 3.09837e+04 -9.54006e+04 Temperature Pressure (bar) Constr. rmsd 2.96374e+02 -1.08092e+02 1.96248e-04 DD step 22674999 load imb.: force 19.7% Step Time Lambda 22675000 453500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10426e+03 1.22920e+04 5.71807e+01 5.93954e+01 -9.11737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40278e+04 -1.52327e+04 -1.24921e+05 3.12840e+04 -9.36374e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 -4.64866e+01 1.90609e-04 DD step 22675499 load imb.: force 17.2% Step Time Lambda 22675500 453510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30398e+03 1.24711e+04 3.22715e+01 6.77622e+01 -9.08160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54628e+04 -1.53613e+04 -1.25765e+05 3.11050e+04 -9.46599e+04 Temperature Pressure (bar) Constr. rmsd 2.97535e+02 -7.17640e+00 1.94547e-04 DD step 22675999 load imb.: force 21.1% Step Time Lambda 22676000 453520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92012e+03 1.22292e+04 4.52103e+01 8.17946e+01 -9.06694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45965e+04 -1.51748e+04 -1.25164e+05 3.16110e+04 -9.35533e+04 Temperature Pressure (bar) Constr. rmsd 3.02375e+02 -1.39222e+01 1.86679e-04 DD step 22676499 load imb.: force 19.0% Step Time Lambda 22676500 453530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06994e+03 1.22666e+04 3.88848e+01 7.22975e+01 -9.13073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49542e+04 -1.52180e+04 -1.26032e+05 3.14082e+04 -9.46235e+04 Temperature Pressure (bar) Constr. rmsd 3.00435e+02 9.24743e+01 2.02785e-04 DD step 22676999 load imb.: force 18.0% Step Time Lambda 22677000 453540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09032e+03 1.21417e+04 3.67699e+01 5.60483e+01 -9.16885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45058e+04 -1.50955e+04 -1.25965e+05 3.17560e+04 -9.42089e+04 Temperature Pressure (bar) Constr. rmsd 3.03762e+02 7.08665e+00 1.99636e-04 DD step 22677499 load imb.: force 21.4% Step Time Lambda 22677500 453550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86870e+03 1.22227e+04 3.15537e+01 7.24036e+01 -9.03535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48123e+04 -1.51041e+04 -1.25075e+05 3.13492e+04 -9.37253e+04 Temperature Pressure (bar) Constr. rmsd 2.99871e+02 -2.43447e+01 1.92065e-04 DD step 22677999 load imb.: force 18.7% Step Time Lambda 22678000 453560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04698e+03 1.23660e+04 4.78169e+01 7.01874e+01 -9.10389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50359e+04 -1.52577e+04 -1.25802e+05 3.14185e+04 -9.43831e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 3.95443e+01 1.93786e-04 DD step 22678499 load imb.: force 20.5% Step Time Lambda 22678500 453570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07208e+03 1.22855e+04 2.91301e+01 6.91193e+01 -9.06261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45853e+04 -1.53046e+04 -1.25060e+05 3.13246e+04 -9.37356e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 -3.00011e+01 1.84531e-04 DD step 22678999 load imb.: force 17.9% Step Time Lambda 22679000 453580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07297e+03 1.19978e+04 1.22098e+01 6.15752e+01 -9.12279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42051e+04 -1.51794e+04 -1.25468e+05 3.16504e+04 -9.38173e+04 Temperature Pressure (bar) Constr. rmsd 3.02751e+02 5.77960e+00 1.97935e-04 DD step 22679499 load imb.: force 20.2% Step Time Lambda 22679500 453590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10160e+03 1.21668e+04 3.26096e+01 6.30994e+01 -9.10923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46901e+04 -1.52526e+04 -1.25671e+05 3.15254e+04 -9.41455e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 2.42186e+01 1.87123e-04 DD step 22679999 load imb.: force 22.7% Step Time Lambda 22680000 453600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29063e+03 1.20634e+04 2.33114e+01 9.95433e+01 -9.08823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49148e+04 -1.51818e+04 -1.25502e+05 3.11875e+04 -9.43145e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 4.43786e+01 1.87871e-04 DD step 22680499 load imb.: force 21.0% Step Time Lambda 22680500 453610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15126e+03 1.20664e+04 4.58031e+01 7.40981e+01 -9.18895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46958e+04 -1.50933e+04 -1.26341e+05 3.14442e+04 -9.48968e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 1.00022e+02 1.99742e-04 DD step 22680999 load imb.: force 18.8% Step Time Lambda 22681000 453620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92792e+03 1.22357e+04 2.35816e+01 5.78545e+01 -9.08518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48718e+04 -1.52224e+04 -1.25701e+05 3.14631e+04 -9.42378e+04 Temperature Pressure (bar) Constr. rmsd 3.00959e+02 -4.24208e+01 2.02305e-04 DD step 22681499 load imb.: force 19.9% Step Time Lambda 22681500 453630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10688e+03 1.23122e+04 2.05774e+01 6.56571e+01 -9.13221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47092e+04 -1.52775e+04 -1.25804e+05 3.09062e+04 -9.48973e+04 Temperature Pressure (bar) Constr. rmsd 2.95633e+02 -8.58159e+01 1.93998e-04 DD step 22681999 load imb.: force 18.9% Step Time Lambda 22682000 453640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15100e+03 1.22585e+04 3.22417e+01 7.15854e+01 -9.15157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43676e+04 -1.53017e+04 -1.25672e+05 3.11619e+04 -9.45097e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 -1.09119e+00 2.01742e-04 DD step 22682499 load imb.: force 18.1% Step Time Lambda 22682500 453650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96928e+03 1.20972e+04 1.88162e+01 6.59020e+01 -9.16220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38927e+04 -1.51517e+04 -1.25515e+05 3.16609e+04 -9.38543e+04 Temperature Pressure (bar) Constr. rmsd 3.02852e+02 2.04989e+01 1.97859e-04 DD step 22682999 load imb.: force 18.2% Step Time Lambda 22683000 453660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04297e+03 1.22080e+04 2.78127e+01 6.34179e+01 -9.08176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48563e+04 -1.52632e+04 -1.25595e+05 3.11805e+04 -9.44144e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 1.15835e+02 2.05469e-04 DD step 22683499 load imb.: force 21.9% Step Time Lambda 22683500 453670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10483e+03 1.24199e+04 2.95348e+01 7.19981e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51902e+04 -1.53219e+04 -1.25948e+05 3.12600e+04 -9.46880e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 9.06437e+01 1.93217e-04 DD step 22683999 load imb.: force 19.3% Step Time Lambda 22684000 453680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25815e+03 1.20621e+04 3.64914e+01 7.28462e+01 -9.16583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48793e+04 -1.52776e+04 -1.26386e+05 3.17110e+04 -9.46746e+04 Temperature Pressure (bar) Constr. rmsd 3.03331e+02 8.91124e+01 2.02847e-04 DD step 22684499 load imb.: force 16.9% Step Time Lambda 22684500 453690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99879e+03 1.22075e+04 2.99528e+01 6.10881e+01 -9.09696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46483e+04 -1.52501e+04 -1.25571e+05 3.11434e+04 -9.44273e+04 Temperature Pressure (bar) Constr. rmsd 2.97902e+02 1.36393e+01 1.83021e-04 DD step 22684999 load imb.: force 18.7% Step Time Lambda 22685000 453700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19668e+03 1.22191e+04 2.63649e+01 6.81802e+01 -9.09630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48336e+04 -1.53020e+04 -1.25588e+05 3.17731e+04 -9.38151e+04 Temperature Pressure (bar) Constr. rmsd 3.03926e+02 1.61730e+01 1.90937e-04 DD step 22685499 load imb.: force 20.4% Step Time Lambda 22685500 453710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08818e+03 1.20826e+04 2.44020e+01 5.83177e+01 -9.07451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37650e+04 -1.51057e+04 -1.24362e+05 3.12557e+04 -9.31067e+04 Temperature Pressure (bar) Constr. rmsd 2.98976e+02 4.15248e+01 2.00290e-04 DD step 22685999 load imb.: force 19.6% Step Time Lambda 22686000 453720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23368e+03 1.23167e+04 2.37380e+01 5.74627e+01 -9.07105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47719e+04 -1.53322e+04 -1.25183e+05 3.12890e+04 -9.38939e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 1.86044e+01 1.92810e-04 DD step 22686499 load imb.: force 21.0% Step Time Lambda 22686500 453730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05364e+03 1.22487e+04 2.36309e+01 6.13642e+01 -9.13244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43596e+04 -1.52970e+04 -1.25594e+05 3.14308e+04 -9.41629e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 -5.71558e+01 1.87228e-04 DD step 22686999 load imb.: force 21.7% Step Time Lambda 22687000 453740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19464e+03 1.23207e+04 3.77451e+01 6.27589e+01 -9.13420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52421e+04 -1.53038e+04 -1.26272e+05 3.12287e+04 -9.50434e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 5.68819e+01 1.91969e-04 DD step 22687499 load imb.: force 17.3% Step Time Lambda 22687500 453750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11144e+03 1.23810e+04 1.66480e+01 5.34349e+01 -9.12517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51557e+04 -1.53516e+04 -1.26197e+05 3.12393e+04 -9.49572e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 -3.88149e+01 1.95378e-04 DD step 22687999 load imb.: force 19.6% Step Time Lambda 22688000 453760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96107e+03 1.23513e+04 1.61195e+01 6.59727e+01 -9.10699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43132e+04 -1.53690e+04 -1.25358e+05 3.09953e+04 -9.43624e+04 Temperature Pressure (bar) Constr. rmsd 2.96485e+02 3.68279e+01 1.93010e-04 DD step 22688499 load imb.: force 19.2% Step Time Lambda 22688500 453770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26586e+03 1.22831e+04 1.82307e+01 6.23754e+01 -9.12506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54351e+04 -1.54181e+04 -1.26474e+05 3.11718e+04 -9.53025e+04 Temperature Pressure (bar) Constr. rmsd 2.98173e+02 -3.05036e+01 1.93030e-04 DD step 22688999 load imb.: force 19.0% Step Time Lambda 22689000 453780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13177e+03 1.24839e+04 2.89613e+01 6.39662e+01 -9.06691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47892e+04 -1.53810e+04 -1.25131e+05 3.07291e+04 -9.44017e+04 Temperature Pressure (bar) Constr. rmsd 2.93939e+02 -8.76178e+00 1.90536e-04 DD step 22689499 load imb.: force 19.6% Step Time Lambda 22689500 453790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14018e+03 1.22011e+04 2.18336e+01 4.75051e+01 -9.09469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55236e+04 -1.53905e+04 -1.26450e+05 3.14254e+04 -9.50250e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 2.56157e+01 1.96327e-04 DD step 22689999 load imb.: force 18.4% Step Time Lambda 22690000 453800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07401e+03 1.20766e+04 2.28964e+01 4.25735e+01 -9.10737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41471e+04 -1.51819e+04 -1.25187e+05 3.13017e+04 -9.38848e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 4.19680e+01 1.92461e-04 DD step 22690499 load imb.: force 22.2% Step Time Lambda 22690500 453810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98233e+03 1.25488e+04 2.42605e+01 5.93781e+01 -9.08005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55135e+04 -1.53567e+04 -1.26056e+05 3.14565e+04 -9.45995e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 -6.22682e+01 1.93734e-04 DD step 22690999 load imb.: force 19.5% Step Time Lambda 22691000 453820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03357e+03 1.23111e+04 2.08106e+01 6.99966e+01 -9.09725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51726e+04 -1.52327e+04 -1.25942e+05 3.18233e+04 -9.41190e+04 Temperature Pressure (bar) Constr. rmsd 3.04406e+02 3.88887e+01 1.93275e-04 DD step 22691499 load imb.: force 18.3% Step Time Lambda 22691500 453830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08242e+03 1.19108e+04 2.46396e+01 5.35260e+01 -9.12322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49178e+04 -1.51634e+04 -1.26242e+05 3.16288e+04 -9.46131e+04 Temperature Pressure (bar) Constr. rmsd 3.02545e+02 9.92624e+01 1.86270e-04 DD step 22691999 load imb.: force 19.6% Step Time Lambda 22692000 453840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00494e+03 1.21410e+04 2.03984e+01 4.18173e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49662e+04 -1.51748e+04 -1.26149e+05 3.08702e+04 -9.52791e+04 Temperature Pressure (bar) Constr. rmsd 2.95289e+02 -1.03776e+02 1.94603e-04 DD step 22692499 load imb.: force 18.6% Step Time Lambda 22692500 453850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00407e+03 1.22653e+04 2.77278e+01 5.55801e+01 -9.12833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48586e+04 -1.52867e+04 -1.26076e+05 3.15303e+04 -9.45456e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 -1.64387e+01 1.86120e-04 DD step 22692999 load imb.: force 20.5% Step Time Lambda 22693000 453860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11527e+03 1.25019e+04 2.90125e+01 5.42884e+01 -9.12891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57807e+04 -1.53826e+04 -1.26752e+05 3.20982e+04 -9.46537e+04 Temperature Pressure (bar) Constr. rmsd 3.07035e+02 3.84715e+00 2.02692e-04 DD step 22693499 load imb.: force 18.7% Step Time Lambda 22693500 453870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07309e+03 1.22938e+04 3.49599e+01 5.18418e+01 -9.10607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43130e+04 -1.53739e+04 -1.25294e+05 3.14914e+04 -9.38025e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 -5.55352e+01 1.99227e-04 DD step 22693999 load imb.: force 19.3% Step Time Lambda 22694000 453880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02173e+03 1.25447e+04 2.16945e+01 6.99524e+01 -9.12365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52054e+04 -1.54589e+04 -1.26243e+05 3.13775e+04 -9.48653e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 -2.11276e+01 1.93178e-04 DD step 22694499 load imb.: force 17.2% Step Time Lambda 22694500 453890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03466e+03 1.24454e+04 2.98620e+01 5.99264e+01 -9.06819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47524e+04 -1.53965e+04 -1.25261e+05 3.16253e+04 -9.36356e+04 Temperature Pressure (bar) Constr. rmsd 3.02512e+02 -5.69576e+01 2.07628e-04 DD step 22694999 load imb.: force 21.7% Step Time Lambda 22695000 453900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08976e+03 1.22194e+04 2.11551e+01 8.11305e+01 -9.06897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51133e+04 -1.52719e+04 -1.25663e+05 3.18514e+04 -9.38120e+04 Temperature Pressure (bar) Constr. rmsd 3.04674e+02 1.27789e+01 1.97875e-04 DD step 22695499 load imb.: force 17.1% Step Time Lambda 22695500 453910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06991e+03 1.22370e+04 2.02462e+01 8.29263e+01 -9.05353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47676e+04 -1.53095e+04 -1.25202e+05 3.21135e+04 -9.30888e+04 Temperature Pressure (bar) Constr. rmsd 3.07181e+02 -3.37610e+01 1.94636e-04 DD step 22695999 load imb.: force 19.1% Step Time Lambda 22696000 453920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05217e+03 1.21310e+04 2.18514e+01 6.24569e+01 -9.09907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46073e+04 -1.51812e+04 -1.25512e+05 3.10604e+04 -9.44513e+04 Temperature Pressure (bar) Constr. rmsd 2.97108e+02 8.49553e+01 1.98686e-04 DD step 22696499 load imb.: force 19.4% Step Time Lambda 22696500 453930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01257e+03 1.25109e+04 3.41379e+01 6.92285e+01 -9.10196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52944e+04 -1.53535e+04 -1.26041e+05 3.14661e+04 -9.45746e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 -6.10672e+01 2.03316e-04 DD step 22696999 load imb.: force 19.7% Step Time Lambda 22697000 453940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16408e+03 1.21878e+04 2.99861e+01 6.32030e+01 -9.12041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45942e+04 -1.52934e+04 -1.25647e+05 3.19840e+04 -9.36627e+04 Temperature Pressure (bar) Constr. rmsd 3.05942e+02 -5.00081e+01 2.03283e-04 DD step 22697499 load imb.: force 18.5% Step Time Lambda 22697500 453950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18937e+03 1.22948e+04 4.09306e+01 5.85711e+01 -9.08472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45315e+04 -1.53031e+04 -1.25098e+05 3.10542e+04 -9.40440e+04 Temperature Pressure (bar) Constr. rmsd 2.97048e+02 2.15019e+01 1.88848e-04 DD step 22697999 load imb.: force 18.0% Step Time Lambda 22698000 453960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11033e+03 1.23222e+04 3.07860e+01 4.76918e+01 -9.06454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52810e+04 -1.53502e+04 -1.25766e+05 3.18518e+04 -9.39138e+04 Temperature Pressure (bar) Constr. rmsd 3.04677e+02 -7.77791e+01 2.01222e-04 DD step 22698499 load imb.: force 16.4% Step Time Lambda 22698500 453970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04146e+03 1.22432e+04 1.32791e+01 5.45508e+01 -9.06795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49391e+04 -1.53078e+04 -1.25574e+05 3.11004e+04 -9.44735e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 1.06779e+02 1.98073e-04 DD step 22698999 load imb.: force 19.9% Step Time Lambda 22699000 453980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06234e+03 1.19690e+04 3.46012e+01 6.07019e+01 -9.13056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44147e+04 -1.51791e+04 -1.25773e+05 3.13144e+04 -9.44583e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 6.80485e+01 1.90798e-04 DD step 22699499 load imb.: force 15.4% Step Time Lambda 22699500 453990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28352e+03 1.21770e+04 2.97128e+01 8.15184e+01 -9.12228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47399e+04 -1.51966e+04 -1.25588e+05 3.13479e+04 -9.42396e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 -3.28249e+00 1.95865e-04 DD step 22699999 load imb.: force 18.7% Step Time Lambda 22700000 454000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03160e+03 1.23370e+04 1.37174e+01 8.09883e+01 -9.09601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48993e+04 -1.51807e+04 -1.25577e+05 3.15876e+04 -9.39893e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 1.64780e+02 1.99042e-04 DD step 22700499 load imb.: force 18.2% Step Time Lambda 22700500 454010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94680e+03 1.23289e+04 2.25259e+01 7.42142e+01 -9.09371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44188e+04 -1.51050e+04 -1.25088e+05 3.17964e+04 -9.32920e+04 Temperature Pressure (bar) Constr. rmsd 3.04148e+02 -3.28690e+01 1.88805e-04 DD step 22700999 load imb.: force 21.7% Step Time Lambda 22701000 454020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92162e+03 1.23926e+04 2.74720e+01 6.87360e+01 -9.02954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51603e+04 -1.53680e+04 -1.25413e+05 3.10340e+04 -9.43793e+04 Temperature Pressure (bar) Constr. rmsd 2.96855e+02 6.34969e+01 1.96150e-04 DD step 22701499 load imb.: force 19.0% Step Time Lambda 22701500 454030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10156e+03 1.24077e+04 2.20672e+01 6.98159e+01 -9.07763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54062e+04 -1.53337e+04 -1.25915e+05 3.13478e+04 -9.45673e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 2.52737e+01 1.99223e-04 DD step 22701999 load imb.: force 18.1% Step Time Lambda 22702000 454040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90840e+03 1.19796e+04 2.37538e+01 5.50893e+01 -9.11541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43713e+04 -1.50669e+04 -1.25625e+05 3.13647e+04 -9.42607e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 -4.93516e+01 1.84773e-04 DD step 22702499 load imb.: force 20.8% Step Time Lambda 22702500 454050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24619e+03 1.23512e+04 3.31462e+01 5.30194e+01 -9.08212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49945e+04 -1.53830e+04 -1.25515e+05 3.15866e+04 -9.39286e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 -1.72770e+01 2.00332e-04 DD step 22702999 load imb.: force 21.3% Step Time Lambda 22703000 454060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01318e+03 1.21646e+04 2.36489e+01 5.11304e+01 -9.05145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46151e+04 -1.51585e+04 -1.25036e+05 3.15134e+04 -9.35221e+04 Temperature Pressure (bar) Constr. rmsd 3.01441e+02 1.34698e+01 1.99300e-04 DD step 22703499 load imb.: force 17.9% Step Time Lambda 22703500 454070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13956e+03 1.23204e+04 3.83625e+01 6.17541e+01 -9.12963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44153e+04 -1.54518e+04 -1.25603e+05 3.13861e+04 -9.42173e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 -7.38391e+01 1.97057e-04 DD step 22703999 load imb.: force 20.9% Step Time Lambda 22704000 454080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85518e+03 1.23201e+04 1.72324e+01 4.57950e+01 -9.14402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47356e+04 -1.52311e+04 -1.26169e+05 3.10576e+04 -9.51110e+04 Temperature Pressure (bar) Constr. rmsd 2.97081e+02 4.72138e+01 2.03259e-04 DD step 22704499 load imb.: force 17.5% Step Time Lambda 22704500 454090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02381e+03 1.24212e+04 3.15414e+01 7.13554e+01 -9.15049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44823e+04 -1.53892e+04 -1.25828e+05 3.14978e+04 -9.43307e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 -2.55075e+01 1.99764e-04 DD step 22704999 load imb.: force 19.1% Step Time Lambda 22705000 454100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98705e+03 1.22429e+04 3.45569e+01 5.08719e+01 -9.13169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46366e+04 -1.53804e+04 -1.26019e+05 3.06004e+04 -9.54181e+04 Temperature Pressure (bar) Constr. rmsd 2.92708e+02 -6.59756e+01 1.94621e-04 DD step 22705499 load imb.: force 19.8% Step Time Lambda 22705500 454110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99839e+03 1.22430e+04 4.15832e+01 5.81354e+01 -9.09772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48008e+04 -1.53098e+04 -1.25747e+05 3.06161e+04 -9.51305e+04 Temperature Pressure (bar) Constr. rmsd 2.92858e+02 -5.28322e+01 1.94339e-04 DD step 22705999 load imb.: force 17.9% Step Time Lambda 22706000 454120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01243e+03 1.21524e+04 2.34361e+01 4.80118e+01 -9.15875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40019e+04 -1.51615e+04 -1.25515e+05 3.11779e+04 -9.43368e+04 Temperature Pressure (bar) Constr. rmsd 2.98232e+02 -7.90272e+01 1.84369e-04 DD step 22706499 load imb.: force 21.7% Step Time Lambda 22706500 454130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10097e+03 1.22663e+04 4.14856e+01 5.93914e+01 -9.15385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45055e+04 -1.52980e+04 -1.25874e+05 3.15748e+04 -9.42990e+04 Temperature Pressure (bar) Constr. rmsd 3.02029e+02 -3.09004e+01 2.05337e-04 DD step 22706999 load imb.: force 18.3% Step Time Lambda 22707000 454140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28203e+03 1.23726e+04 1.99981e+01 6.17244e+01 -9.08855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49700e+04 -1.53443e+04 -1.25463e+05 3.11490e+04 -9.43144e+04 Temperature Pressure (bar) Constr. rmsd 2.97955e+02 5.01891e+00 1.97828e-04 DD step 22707499 load imb.: force 19.3% Step Time Lambda 22707500 454150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11396e+03 1.23360e+04 1.59938e+01 5.97412e+01 -9.08608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48165e+04 -1.52246e+04 -1.25376e+05 3.12015e+04 -9.41747e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 4.13014e+01 1.93834e-04 DD step 22707999 load imb.: force 20.0% Step Time Lambda 22708000 454160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14266e+03 1.22297e+04 2.30528e+01 5.24103e+01 -9.08989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54799e+04 -1.53259e+04 -1.26257e+05 3.17484e+04 -9.45085e+04 Temperature Pressure (bar) Constr. rmsd 3.03689e+02 4.04459e+01 1.82592e-04 DD step 22708499 load imb.: force 18.5% Step Time Lambda 22708500 454170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90659e+03 1.21784e+04 2.58850e+01 7.42565e+01 -9.08679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45067e+04 -1.51263e+04 -1.25316e+05 3.14567e+04 -9.38591e+04 Temperature Pressure (bar) Constr. rmsd 3.00899e+02 2.36299e+01 1.91614e-04 DD step 22708999 load imb.: force 22.0% Step Time Lambda 22709000 454180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25030e+03 1.23780e+04 2.75995e+01 7.14657e+01 -9.10288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41197e+04 -1.52736e+04 -1.24695e+05 3.15782e+04 -9.31165e+04 Temperature Pressure (bar) Constr. rmsd 3.02061e+02 -1.78392e+01 2.06871e-04 DD step 22709499 load imb.: force 19.4% Step Time Lambda 22709500 454190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11050e+03 1.23526e+04 2.71623e+01 3.81193e+01 -9.08185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53989e+04 -1.53130e+04 -1.26002e+05 3.14343e+04 -9.45677e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 2.76758e+01 1.99334e-04 DD step 22709999 load imb.: force 20.2% Step Time Lambda 22710000 454200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93812e+03 1.24481e+04 2.53907e+01 5.88480e+01 -9.09579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47816e+04 -1.52739e+04 -1.25543e+05 3.13758e+04 -9.41671e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 -2.75183e+01 1.96137e-04 DD step 22710499 load imb.: force 18.5% Step Time Lambda 22710500 454210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09299e+03 1.23662e+04 1.83926e+01 4.94735e+01 -9.14493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52727e+04 -1.53552e+04 -1.26550e+05 3.12521e+04 -9.52982e+04 Temperature Pressure (bar) Constr. rmsd 2.98941e+02 -3.04729e+01 2.01011e-04 DD step 22710999 load imb.: force 18.9% Step Time Lambda 22711000 454220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08830e+03 1.20748e+04 2.43614e+01 6.85970e+01 -9.07200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47821e+04 -1.51446e+04 -1.25391e+05 3.19590e+04 -9.34317e+04 Temperature Pressure (bar) Constr. rmsd 3.05703e+02 3.77266e+01 1.97569e-04 DD step 22711499 load imb.: force 18.9% Step Time Lambda 22711500 454230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08438e+03 1.21877e+04 2.50142e+01 6.35867e+01 -9.09808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40963e+04 -1.51663e+04 -1.24883e+05 3.16318e+04 -9.32510e+04 Temperature Pressure (bar) Constr. rmsd 3.02574e+02 -7.19611e+01 1.94540e-04 DD step 22711999 load imb.: force 20.7% Step Time Lambda 22712000 454240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88505e+03 1.23028e+04 3.52781e+01 7.23906e+01 -9.11029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48530e+04 -1.51275e+04 -1.25788e+05 3.09279e+04 -9.48601e+04 Temperature Pressure (bar) Constr. rmsd 2.95840e+02 2.59707e+01 1.93281e-04 DD step 22712499 load imb.: force 18.4% Step Time Lambda 22712500 454250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89719e+03 1.22729e+04 2.24954e+01 5.50814e+01 -9.11342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44811e+04 -1.51675e+04 -1.25535e+05 3.15435e+04 -9.39916e+04 Temperature Pressure (bar) Constr. rmsd 3.01729e+02 4.14109e+00 2.09380e-04 DD step 22712999 load imb.: force 20.5% Step Time Lambda 22713000 454260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95108e+03 1.24213e+04 3.79481e+01 7.52671e+01 -9.05345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55803e+04 -1.54127e+04 -1.26042e+05 3.20245e+04 -9.40172e+04 Temperature Pressure (bar) Constr. rmsd 3.06330e+02 1.80813e+01 2.08484e-04 DD step 22713499 load imb.: force 18.0% Step Time Lambda 22713500 454270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19126e+03 1.24807e+04 2.32170e+01 4.57696e+01 -9.07197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49066e+04 -1.52863e+04 -1.25172e+05 3.07081e+04 -9.44635e+04 Temperature Pressure (bar) Constr. rmsd 2.93738e+02 3.60425e+01 1.99996e-04 DD step 22713999 load imb.: force 17.2% Step Time Lambda 22714000 454280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04049e+03 1.22258e+04 3.68965e+01 8.33003e+01 -9.09721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48114e+04 -1.51842e+04 -1.25581e+05 3.14631e+04 -9.41180e+04 Temperature Pressure (bar) Constr. rmsd 3.00960e+02 6.92833e+01 1.95508e-04 DD step 22714499 load imb.: force 21.1% Step Time Lambda 22714500 454290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90175e+03 1.23141e+04 2.23485e+01 5.94989e+01 -9.08326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49250e+04 -1.51513e+04 -1.25611e+05 3.15952e+04 -9.40159e+04 Temperature Pressure (bar) Constr. rmsd 3.02223e+02 -6.45151e+00 1.88491e-04 DD step 22714999 load imb.: force 18.2% Step Time Lambda 22715000 454300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05349e+03 1.20141e+04 3.04455e+01 5.13594e+01 -9.07677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44365e+04 -1.50922e+04 -1.25147e+05 3.12033e+04 -9.39437e+04 Temperature Pressure (bar) Constr. rmsd 2.98475e+02 5.25758e+01 1.91184e-04 DD step 22715499 load imb.: force 18.1% Step Time Lambda 22715500 454310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16691e+03 1.22686e+04 4.02550e+01 6.11295e+01 -9.09677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51642e+04 -1.53455e+04 -1.25940e+05 3.15477e+04 -9.43928e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 -3.20615e+00 2.06657e-04 DD step 22715999 load imb.: force 19.2% Step Time Lambda 22716000 454320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94174e+03 1.23618e+04 2.23215e+01 5.16374e+01 -9.11361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52005e+04 -1.51780e+04 -1.26137e+05 3.19545e+04 -9.41825e+04 Temperature Pressure (bar) Constr. rmsd 3.05660e+02 3.25152e+01 2.09396e-04 DD step 22716499 load imb.: force 21.6% Step Time Lambda 22716500 454330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16167e+03 1.21416e+04 2.87977e+01 5.98288e+01 -9.16770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42817e+04 -1.52790e+04 -1.25846e+05 3.10419e+04 -9.48039e+04 Temperature Pressure (bar) Constr. rmsd 2.96931e+02 -3.38826e+01 1.89146e-04 DD step 22716999 load imb.: force 19.3% Step Time Lambda 22717000 454340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03273e+03 1.24188e+04 3.14125e+01 5.54010e+01 -9.13459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47125e+04 -1.54177e+04 -1.25938e+05 3.09360e+04 -9.50017e+04 Temperature Pressure (bar) Constr. rmsd 2.95918e+02 1.20340e+01 1.92584e-04 DD step 22717499 load imb.: force 22.0% Step Time Lambda 22717500 454350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05534e+03 1.24070e+04 2.76054e+01 5.05673e+01 -9.05528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45777e+04 -1.54083e+04 -1.24998e+05 3.17992e+04 -9.31991e+04 Temperature Pressure (bar) Constr. rmsd 3.04175e+02 -1.97308e+01 1.97249e-04 DD step 22717999 load imb.: force 20.4% Step Time Lambda 22718000 454360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19669e+03 1.23053e+04 3.84739e+01 6.31352e+01 -9.08799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44798e+04 -1.53213e+04 -1.25077e+05 3.12724e+04 -9.38050e+04 Temperature Pressure (bar) Constr. rmsd 2.99136e+02 -7.33022e+01 2.01952e-04 DD step 22718499 load imb.: force 21.8% Step Time Lambda 22718500 454370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85081e+03 1.21344e+04 3.86031e+01 6.74892e+01 -9.09100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48119e+04 -1.51109e+04 -1.25742e+05 3.17349e+04 -9.40068e+04 Temperature Pressure (bar) Constr. rmsd 3.03559e+02 5.07975e+01 2.00275e-04 DD step 22718999 load imb.: force 17.4% Step Time Lambda 22719000 454380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92891e+03 1.22314e+04 2.71928e+01 3.97743e+01 -9.09950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47078e+04 -1.52416e+04 -1.25717e+05 3.09862e+04 -9.47308e+04 Temperature Pressure (bar) Constr. rmsd 2.96398e+02 -1.65539e+01 1.90088e-04 DD step 22719499 load imb.: force 17.7% Step Time Lambda 22719500 454390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93533e+03 1.21880e+04 2.44365e+01 5.82149e+01 -9.13625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45879e+04 -1.52153e+04 -1.25960e+05 3.16985e+04 -9.42611e+04 Temperature Pressure (bar) Constr. rmsd 3.03211e+02 -3.15829e+01 1.92849e-04 DD step 22719999 load imb.: force 18.6% Step Time Lambda 22720000 454400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10634e+03 1.21315e+04 3.35506e+01 6.14861e+01 -9.07146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46520e+04 -1.53095e+04 -1.25343e+05 3.15565e+04 -9.37868e+04 Temperature Pressure (bar) Constr. rmsd 3.01853e+02 -3.75405e+01 1.92422e-04 DD step 22720499 load imb.: force 19.8% Step Time Lambda 22720500 454410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02139e+03 1.21072e+04 3.90693e+01 5.07626e+01 -9.10458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48230e+04 -1.51610e+04 -1.25811e+05 3.11573e+04 -9.46541e+04 Temperature Pressure (bar) Constr. rmsd 2.98035e+02 9.56956e+01 1.89969e-04 DD step 22720999 load imb.: force 17.8% Step Time Lambda 22721000 454420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03487e+03 1.20832e+04 2.57686e+01 5.96327e+01 -9.13254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51156e+04 -1.51933e+04 -1.26431e+05 3.16886e+04 -9.47421e+04 Temperature Pressure (bar) Constr. rmsd 3.03117e+02 8.00091e+00 1.97700e-04 DD step 22721499 load imb.: force 21.9% Step Time Lambda 22721500 454430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86927e+03 1.22351e+04 2.39762e+01 7.74434e+01 -9.11370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46944e+04 -1.52105e+04 -1.25836e+05 3.13372e+04 -9.44990e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 -3.09270e+01 1.87799e-04 DD step 22721999 load imb.: force 18.3% Step Time Lambda 22722000 454440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03972e+03 1.22191e+04 2.83436e+01 5.27803e+01 -9.07567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41952e+04 -1.52433e+04 -1.24855e+05 3.11932e+04 -9.36620e+04 Temperature Pressure (bar) Constr. rmsd 2.98378e+02 -5.68246e+01 1.97089e-04 DD step 22722499 load imb.: force 22.8% Step Time Lambda 22722500 454450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93423e+03 1.25113e+04 3.24627e+01 5.80121e+01 -9.10592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51373e+04 -1.54481e+04 -1.26109e+05 3.13971e+04 -9.47115e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 -1.14495e+01 1.90755e-04 DD step 22722999 load imb.: force 19.7% Step Time Lambda 22723000 454460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92233e+03 1.22158e+04 3.86332e+01 5.01465e+01 -9.13068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51227e+04 -1.53413e+04 -1.26544e+05 3.17223e+04 -9.48216e+04 Temperature Pressure (bar) Constr. rmsd 3.03439e+02 -3.39425e+01 1.97370e-04 DD step 22723499 load imb.: force 17.6% Step Time Lambda 22723500 454470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13751e+03 1.24176e+04 1.48837e+01 8.16907e+01 -9.12778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49823e+04 -1.53071e+04 -1.25916e+05 3.15051e+04 -9.44105e+04 Temperature Pressure (bar) Constr. rmsd 3.01362e+02 -3.61790e+01 1.96302e-04 DD step 22723999 load imb.: force 20.7% Step Time Lambda 22724000 454480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03744e+03 1.22433e+04 2.88701e+01 5.08137e+01 -9.07212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53607e+04 -1.51647e+04 -1.25886e+05 3.09176e+04 -9.49686e+04 Temperature Pressure (bar) Constr. rmsd 2.95742e+02 -4.41119e+01 2.00812e-04 DD step 22724499 load imb.: force 19.8% Step Time Lambda 22724500 454490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02382e+03 1.23049e+04 2.20749e+01 6.54104e+01 -9.11871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45845e+04 -1.53861e+04 -1.25741e+05 3.14615e+04 -9.42799e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 -2.30896e+01 1.91027e-04 DD step 22724999 load imb.: force 22.1% Step Time Lambda 22725000 454500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07305e+03 1.20172e+04 3.22727e+01 7.35322e+01 -9.13587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44287e+04 -1.51438e+04 -1.25735e+05 3.12426e+04 -9.44925e+04 Temperature Pressure (bar) Constr. rmsd 2.98851e+02 8.55134e+01 2.01688e-04 DD step 22725499 load imb.: force 19.8% Step Time Lambda 22725500 454510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05823e+03 1.22516e+04 2.32995e+01 5.93667e+01 -9.13673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48107e+04 -1.52190e+04 -1.26005e+05 3.16657e+04 -9.43389e+04 Temperature Pressure (bar) Constr. rmsd 3.02898e+02 -5.92676e+01 1.98512e-04 DD step 22725999 load imb.: force 18.5% Step Time Lambda 22726000 454520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31154e+03 1.23810e+04 1.84123e+01 5.64317e+01 -9.15918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46004e+04 -1.52725e+04 -1.25697e+05 3.13089e+04 -9.43884e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 -1.00459e+02 2.19679e-04 DD step 22726499 load imb.: force 19.8% Step Time Lambda 22726500 454530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06698e+03 1.24706e+04 2.51725e+01 6.51570e+01 -9.09389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54946e+04 -1.53747e+04 -1.26180e+05 3.16494e+04 -9.45309e+04 Temperature Pressure (bar) Constr. rmsd 3.02741e+02 3.81502e+00 1.99711e-04 DD step 22726999 load imb.: force 17.9% Step Time Lambda 22727000 454540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87253e+03 1.22771e+04 2.96646e+01 4.99479e+01 -9.09063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49638e+04 -1.51627e+04 -1.25804e+05 3.15373e+04 -9.42662e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 -5.19740e-01 1.88398e-04 DD step 22727499 load imb.: force 21.7% Step Time Lambda 22727500 454550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16860e+03 1.23756e+04 4.05637e+01 5.71804e+01 -9.04543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54652e+04 -1.53498e+04 -1.25627e+05 3.13061e+04 -9.43214e+04 Temperature Pressure (bar) Constr. rmsd 2.99458e+02 -3.65340e+00 1.92966e-04 DD step 22727999 load imb.: force 24.6% Step Time Lambda 22728000 454560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11915e+03 1.23258e+04 3.33403e+01 7.62483e+01 -9.08212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51354e+04 -1.53190e+04 -1.25721e+05 3.12839e+04 -9.44372e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 -1.13344e+02 1.91064e-04 DD step 22728499 load imb.: force 20.0% Step Time Lambda 22728500 454570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91226e+03 1.20529e+04 3.66591e+01 5.61224e+01 -9.12732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41916e+04 -1.51080e+04 -1.25515e+05 3.15310e+04 -9.39838e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 -4.86258e+01 1.92362e-04 DD step 22728999 load imb.: force 18.9% Step Time Lambda 22729000 454580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09242e+03 1.23548e+04 3.82836e+01 7.10530e+01 -9.10175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46900e+04 -1.53114e+04 -1.25462e+05 3.08012e+04 -9.46610e+04 Temperature Pressure (bar) Constr. rmsd 2.94629e+02 -2.52765e+01 1.95994e-04 DD step 22729499 load imb.: force 18.1% Step Time Lambda 22729500 454590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01102e+03 1.22425e+04 2.68136e+01 4.96237e+01 -9.09454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53087e+04 -1.53387e+04 -1.26263e+05 3.14349e+04 -9.48281e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 -1.56355e+02 1.88694e-04 DD step 22729999 load imb.: force 18.1% Step Time Lambda 22730000 454600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16068e+03 1.21998e+04 1.55464e+01 6.08163e+01 -9.12426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45005e+04 -1.52103e+04 -1.25517e+05 3.14057e+04 -9.41109e+04 Temperature Pressure (bar) Constr. rmsd 3.00411e+02 -3.50955e+01 1.93173e-04 DD step 22730499 load imb.: force 18.5% Step Time Lambda 22730500 454610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00733e+03 1.21895e+04 2.28161e+01 5.39986e+01 -9.07670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44922e+04 -1.51968e+04 -1.25182e+05 3.12708e+04 -9.39116e+04 Temperature Pressure (bar) Constr. rmsd 2.99121e+02 -1.88882e+02 1.85748e-04 DD step 22730999 load imb.: force 16.9% Step Time Lambda 22731000 454620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11514e+03 1.21039e+04 2.41550e+01 4.42373e+01 -9.16014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45172e+04 -1.51962e+04 -1.26027e+05 3.15019e+04 -9.45255e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 -4.74535e+01 1.98062e-04 DD step 22731499 load imb.: force 17.3% Step Time Lambda 22731500 454630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28162e+03 1.20491e+04 2.03159e+01 5.85149e+01 -9.12561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45894e+04 -1.53100e+04 -1.25746e+05 3.14265e+04 -9.43194e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 3.34790e+01 1.95084e-04 DD step 22731999 load imb.: force 18.2% Step Time Lambda 22732000 454640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01813e+03 1.20546e+04 2.13251e+01 5.06194e+01 -9.09762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42559e+04 -1.51261e+04 -1.25214e+05 3.15222e+04 -9.36914e+04 Temperature Pressure (bar) Constr. rmsd 3.01525e+02 -8.05214e+01 1.97159e-04 DD step 22732499 load imb.: force 19.1% Step Time Lambda 22732500 454650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01171e+03 1.20512e+04 2.56412e+01 5.88398e+01 -9.08617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48245e+04 -1.52906e+04 -1.25830e+05 3.16464e+04 -9.41831e+04 Temperature Pressure (bar) Constr. rmsd 3.02713e+02 -7.88379e+01 1.98052e-04 DD step 22732999 load imb.: force 18.2% Step Time Lambda 22733000 454660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99738e+03 1.23270e+04 1.80973e+01 6.00680e+01 -9.06883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49137e+04 -1.53112e+04 -1.25511e+05 3.10113e+04 -9.44994e+04 Temperature Pressure (bar) Constr. rmsd 2.96638e+02 -9.98853e-01 1.95106e-04 DD step 22733499 load imb.: force 18.3% Step Time Lambda 22733500 454670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91340e+03 1.23762e+04 3.01226e+01 7.82954e+01 -9.06393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54040e+04 -1.53258e+04 -1.25971e+05 3.14359e+04 -9.45352e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 -3.35520e+01 2.01625e-04 DD step 22733999 load imb.: force 17.8% Step Time Lambda 22734000 454680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13667e+03 1.21742e+04 2.76611e+01 3.93083e+01 -9.12796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46767e+04 -1.52575e+04 -1.25836e+05 3.17098e+04 -9.41261e+04 Temperature Pressure (bar) Constr. rmsd 3.03320e+02 2.24100e+01 2.09731e-04 DD step 22734499 load imb.: force 17.7% Step Time Lambda 22734500 454690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10086e+03 1.21655e+04 2.85881e+01 1.06836e+02 -9.14868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45473e+04 -1.52250e+04 -1.25857e+05 3.12352e+04 -9.46222e+04 Temperature Pressure (bar) Constr. rmsd 2.98780e+02 -1.48062e+01 1.89646e-04 DD step 22734999 load imb.: force 20.2% Step Time Lambda 22735000 454700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84775e+03 1.22568e+04 3.14565e+01 6.18963e+01 -9.07212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51184e+04 -1.51759e+04 -1.25818e+05 3.14949e+04 -9.43227e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 4.87553e+01 1.99756e-04 DD step 22735499 load imb.: force 19.7% Step Time Lambda 22735500 454710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82052e+03 1.20306e+04 2.01951e+01 7.48636e+01 -9.02998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45369e+04 -1.50801e+04 -1.24971e+05 3.11880e+04 -9.37826e+04 Temperature Pressure (bar) Constr. rmsd 2.98329e+02 -2.35868e+01 1.92007e-04 DD step 22735999 load imb.: force 20.8% Step Time Lambda 22736000 454720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06509e+03 1.22460e+04 2.28867e+01 5.67397e+01 -9.16328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54478e+04 -1.52105e+04 -1.26900e+05 3.09633e+04 -9.59371e+04 Temperature Pressure (bar) Constr. rmsd 2.96179e+02 9.61716e+00 2.06975e-04 DD step 22736499 load imb.: force 16.6% Step Time Lambda 22736500 454730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04834e+03 1.22978e+04 1.93165e+01 9.08327e+01 -9.05559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51620e+04 -1.53077e+04 -1.25569e+05 3.13987e+04 -9.41706e+04 Temperature Pressure (bar) Constr. rmsd 3.00344e+02 7.74495e+00 2.05930e-04 DD step 22736999 load imb.: force 18.9% Step Time Lambda 22737000 454740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95708e+03 1.22487e+04 1.95445e+01 6.47783e+01 -9.15244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50011e+04 -1.53687e+04 -1.26604e+05 3.17083e+04 -9.48957e+04 Temperature Pressure (bar) Constr. rmsd 3.03306e+02 6.86605e+01 2.06097e-04 DD step 22737499 load imb.: force 21.5% Step Time Lambda 22737500 454750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07764e+03 1.24590e+04 2.99758e+01 5.26662e+01 -9.08421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51891e+04 -1.54336e+04 -1.25845e+05 3.16464e+04 -9.41991e+04 Temperature Pressure (bar) Constr. rmsd 3.02713e+02 -5.49437e-01 1.97006e-04 DD step 22737999 load imb.: force 18.8% Step Time Lambda 22738000 454760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94538e+03 1.21207e+04 3.64256e+01 5.91435e+01 -9.07301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44554e+04 -1.50823e+04 -1.25106e+05 3.10851e+04 -9.40210e+04 Temperature Pressure (bar) Constr. rmsd 2.97344e+02 8.44753e+01 1.98530e-04 DD step 22738499 load imb.: force 19.0% Step Time Lambda 22738500 454770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10164e+03 1.23934e+04 3.41117e+01 5.26426e+01 -9.08503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52893e+04 -1.53039e+04 -1.25862e+05 3.16211e+04 -9.42407e+04 Temperature Pressure (bar) Constr. rmsd 3.02471e+02 -1.17865e+02 1.97809e-04 DD step 22738999 load imb.: force 20.9% Step Time Lambda 22739000 454780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08623e+03 1.21324e+04 3.19086e+01 5.58379e+01 -9.17382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39878e+04 -1.51633e+04 -1.25583e+05 3.11640e+04 -9.44190e+04 Temperature Pressure (bar) Constr. rmsd 2.98099e+02 4.14992e+01 1.88512e-04 DD step 22739499 load imb.: force 18.6% Step Time Lambda 22739500 454790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23319e+03 1.20750e+04 3.44075e+01 5.87443e+01 -9.14614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48480e+04 -1.51838e+04 -1.26092e+05 3.15176e+04 -9.45742e+04 Temperature Pressure (bar) Constr. rmsd 3.01481e+02 1.22510e+02 2.09245e-04 DD step 22739999 load imb.: force 18.7% Step Time Lambda 22740000 454800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94966e+03 1.22684e+04 2.30019e+01 5.55405e+01 -9.12142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49083e+04 -1.52051e+04 -1.26031e+05 3.11269e+04 -9.49041e+04 Temperature Pressure (bar) Constr. rmsd 2.97744e+02 -2.90447e+01 1.88692e-04 DD step 22740499 load imb.: force 19.0% Step Time Lambda 22740500 454810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08211e+03 1.22327e+04 2.49428e+01 4.24393e+01 -9.11152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47729e+04 -1.52607e+04 -1.25767e+05 3.14796e+04 -9.42870e+04 Temperature Pressure (bar) Constr. rmsd 3.01117e+02 1.05538e+02 1.99541e-04 DD step 22740999 load imb.: force 18.7% Step Time Lambda 22741000 454820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08130e+03 1.23284e+04 2.55919e+01 6.92147e+01 -9.06987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54042e+04 -1.54261e+04 -1.26025e+05 3.13483e+04 -9.46762e+04 Temperature Pressure (bar) Constr. rmsd 2.99862e+02 5.97136e+01 2.02215e-04 DD step 22741499 load imb.: force 21.8% Step Time Lambda 22741500 454830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84822e+03 1.24450e+04 2.77233e+01 6.21023e+01 -9.05573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50046e+04 -1.53031e+04 -1.25482e+05 3.23330e+04 -9.31489e+04 Temperature Pressure (bar) Constr. rmsd 3.09281e+02 1.46170e+02 2.07454e-04 DD step 22741999 load imb.: force 20.8% Step Time Lambda 22742000 454840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92314e+03 1.24825e+04 2.35610e+01 4.09508e+01 -9.09076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54202e+04 -1.53806e+04 -1.26238e+05 3.13842e+04 -9.48540e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 3.58103e+01 1.94016e-04 DD step 22742499 load imb.: force 19.4% Step Time Lambda 22742500 454850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12474e+03 1.23214e+04 3.41986e+01 7.71138e+01 -9.14765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44137e+04 -1.52629e+04 -1.25596e+05 3.18809e+04 -9.37148e+04 Temperature Pressure (bar) Constr. rmsd 3.04956e+02 -2.18333e+01 2.05379e-04 DD step 22742999 load imb.: force 20.9% Step Time Lambda 22743000 454860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97387e+03 1.20855e+04 2.54963e+01 5.22257e+01 -9.10335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43525e+04 -1.50946e+04 -1.25343e+05 3.11524e+04 -9.41910e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 3.24063e+01 2.00483e-04 DD step 22743499 load imb.: force 18.6% Step Time Lambda 22743500 454870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99495e+03 1.24350e+04 2.30696e+01 6.96907e+01 -9.09883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49678e+04 -1.52986e+04 -1.25732e+05 3.11223e+04 -9.46097e+04 Temperature Pressure (bar) Constr. rmsd 2.97700e+02 8.45044e+01 1.97880e-04 DD step 22743999 load imb.: force 17.5% Step Time Lambda 22744000 454880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05369e+03 1.22519e+04 1.85631e+01 7.55368e+01 -9.14112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46277e+04 -1.52080e+04 -1.25847e+05 3.13484e+04 -9.44989e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 2.23745e+01 2.15143e-04 DD step 22744499 load imb.: force 17.9% Step Time Lambda 22744500 454890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14914e+03 1.22275e+04 1.79738e+01 5.22377e+01 -9.12595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44525e+04 -1.52510e+04 -1.25516e+05 3.10617e+04 -9.44544e+04 Temperature Pressure (bar) Constr. rmsd 2.97120e+02 -9.23223e+01 1.96943e-04 DD step 22744999 load imb.: force 19.5% Step Time Lambda 22745000 454900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27174e+03 1.23064e+04 2.92237e+01 6.58470e+01 -9.12370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48479e+04 -1.53256e+04 -1.25737e+05 3.12150e+04 -9.45223e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 -2.23420e+00 1.91533e-04 DD step 22745499 load imb.: force 17.6% Step Time Lambda 22745500 454910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13330e+03 1.24094e+04 3.08163e+01 6.12623e+01 -9.13659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54452e+04 -1.54370e+04 -1.26613e+05 3.13183e+04 -9.52950e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 -2.73387e+01 1.90645e-04 DD step 22745999 load imb.: force 19.5% Step Time Lambda 22746000 454920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91905e+03 1.23706e+04 4.50275e+01 6.56316e+01 -9.12636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49494e+04 -1.51998e+04 -1.26012e+05 3.14509e+04 -9.45616e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 -1.41229e+00 1.97938e-04 DD step 22746499 load imb.: force 17.0% Step Time Lambda 22746500 454930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32969e+03 1.21637e+04 2.35650e+01 6.04510e+01 -9.14363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47820e+04 -1.53196e+04 -1.25961e+05 3.17063e+04 -9.42542e+04 Temperature Pressure (bar) Constr. rmsd 3.03287e+02 -2.26398e+01 2.04570e-04 DD step 22746999 load imb.: force 20.1% Step Time Lambda 22747000 454940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91083e+03 1.21402e+04 2.33705e+01 5.16933e+01 -9.06966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48815e+04 -1.52989e+04 -1.25751e+05 3.14338e+04 -9.43172e+04 Temperature Pressure (bar) Constr. rmsd 3.00680e+02 -7.91363e+01 1.90132e-04 DD step 22747499 load imb.: force 19.9% Step Time Lambda 22747500 454950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18112e+03 1.20337e+04 2.19875e+01 8.38347e+01 -9.09650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41275e+04 -1.52625e+04 -1.25034e+05 3.10889e+04 -9.39454e+04 Temperature Pressure (bar) Constr. rmsd 2.97380e+02 8.08273e+01 1.91530e-04 DD step 22747999 load imb.: force 21.7% Step Time Lambda 22748000 454960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84677e+03 1.25349e+04 2.78016e+01 4.07109e+01 -9.09194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49951e+04 -1.54061e+04 -1.25870e+05 3.09670e+04 -9.49034e+04 Temperature Pressure (bar) Constr. rmsd 2.96214e+02 4.04938e+00 1.88811e-04 DD step 22748499 load imb.: force 16.9% Step Time Lambda 22748500 454970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20146e+03 1.24277e+04 2.77291e+01 5.80724e+01 -9.08577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50232e+04 -1.54164e+04 -1.25582e+05 3.09245e+04 -9.46578e+04 Temperature Pressure (bar) Constr. rmsd 2.95808e+02 9.64662e+01 1.91363e-04 DD step 22748999 load imb.: force 18.5% Step Time Lambda 22749000 454980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96510e+03 1.21920e+04 3.11015e+01 5.97000e+01 -9.14168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54313e+04 -1.52721e+04 -1.26872e+05 3.10357e+04 -9.58367e+04 Temperature Pressure (bar) Constr. rmsd 2.96871e+02 3.71618e+01 1.92552e-04 DD step 22749499 load imb.: force 17.6% Step Time Lambda 22749500 454990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84386e+03 1.20224e+04 3.19312e+01 6.06312e+01 -9.09672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47542e+04 -1.51491e+04 -1.25912e+05 3.13265e+04 -9.45853e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 -3.01659e+01 1.96640e-04 DD step 22749999 load imb.: force 23.1% Step Time Lambda 22750000 455000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09800e+03 1.23380e+04 2.31899e+01 6.08970e+01 -9.19163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45466e+04 -1.52305e+04 -1.26173e+05 3.14229e+04 -9.47504e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 6.28777e+01 1.97456e-04 DD step 22750499 load imb.: force 16.2% Step Time Lambda 22750500 455010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94684e+03 1.21327e+04 1.41593e+01 3.86772e+01 -9.09925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49476e+04 -1.50959e+04 -1.25904e+05 3.10824e+04 -9.48212e+04 Temperature Pressure (bar) Constr. rmsd 2.97318e+02 -1.20706e+01 2.00951e-04 DD step 22750999 load imb.: force 16.6% Step Time Lambda 22751000 455020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02010e+03 1.21616e+04 3.02446e+01 7.77977e+01 -9.08966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48527e+04 -1.51161e+04 -1.25576e+05 3.13157e+04 -9.42599e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 4.51830e+01 1.85015e-04 DD step 22751499 load imb.: force 18.6% Step Time Lambda 22751500 455030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24417e+03 1.23349e+04 3.71814e+01 6.14871e+01 -9.16970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42470e+04 -1.53175e+04 -1.25584e+05 3.16055e+04 -9.39782e+04 Temperature Pressure (bar) Constr. rmsd 3.02322e+02 -8.96192e+01 1.94208e-04 DD step 22751999 load imb.: force 18.4% Step Time Lambda 22752000 455040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85403e+03 1.21921e+04 3.49328e+01 7.10406e+01 -9.10525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48487e+04 -1.52215e+04 -1.25971e+05 3.11527e+04 -9.48180e+04 Temperature Pressure (bar) Constr. rmsd 2.97991e+02 6.79119e+01 1.87133e-04 DD step 22752499 load imb.: force 18.4% Step Time Lambda 22752500 455050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05309e+03 1.23223e+04 1.84753e+01 7.38900e+01 -9.10893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.53850e+04 -1.25368e+05 3.10699e+04 -9.42982e+04 Temperature Pressure (bar) Constr. rmsd 2.97198e+02 -7.43610e+00 1.90609e-04 DD step 22752999 load imb.: force 18.3% Step Time Lambda 22753000 455060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03210e+03 1.25274e+04 3.15984e+01 5.35631e+01 -9.16009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51696e+04 -1.54262e+04 -1.26552e+05 3.14084e+04 -9.51437e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 1.67413e+01 2.09560e-04 DD step 22753499 load imb.: force 17.5% Step Time Lambda 22753500 455070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07563e+03 1.24579e+04 2.81854e+01 6.80036e+01 -9.09403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49486e+04 -1.52228e+04 -1.25482e+05 3.13420e+04 -9.41401e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 -2.75334e+01 2.00627e-04 DD step 22753999 load imb.: force 18.5% Step Time Lambda 22754000 455080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01157e+03 1.22553e+04 2.72163e+01 7.92340e+01 -9.11478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46938e+04 -1.51315e+04 -1.25600e+05 3.16900e+04 -9.39097e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 8.69618e+00 1.98719e-04 DD step 22754499 load imb.: force 17.0% Step Time Lambda 22754500 455090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88026e+03 1.23299e+04 3.44108e+01 6.68033e+01 -9.09337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52049e+04 -1.52570e+04 -1.26084e+05 3.18692e+04 -9.42150e+04 Temperature Pressure (bar) Constr. rmsd 3.04844e+02 -2.16413e+01 2.03169e-04 DD step 22754999 load imb.: force 20.4% Step Time Lambda 22755000 455100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03976e+03 1.22546e+04 3.01520e+01 7.38822e+01 -9.12332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47564e+04 -1.51027e+04 -1.25694e+05 3.10906e+04 -9.46034e+04 Temperature Pressure (bar) Constr. rmsd 2.97397e+02 5.58797e+01 2.03362e-04 DD step 22755499 load imb.: force 23.0% Step Time Lambda 22755500 455110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16441e+03 1.23369e+04 1.73061e+01 4.69709e+01 -9.06751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53740e+04 -1.52809e+04 -1.25764e+05 3.06073e+04 -9.51571e+04 Temperature Pressure (bar) Constr. rmsd 2.92773e+02 9.38911e+01 2.00782e-04 DD step 22755999 load imb.: force 19.2% Step Time Lambda 22756000 455120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25866e+03 1.21716e+04 2.40420e+01 6.34792e+01 -9.12975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49497e+04 -1.53682e+04 -1.26098e+05 3.09850e+04 -9.51126e+04 Temperature Pressure (bar) Constr. rmsd 2.96387e+02 7.88852e+01 1.93173e-04 DD step 22756499 load imb.: force 21.6% Step Time Lambda 22756500 455130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99352e+03 1.24434e+04 3.04192e+01 6.21027e+01 -9.10705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48741e+04 -1.53632e+04 -1.25778e+05 3.12733e+04 -9.45049e+04 Temperature Pressure (bar) Constr. rmsd 2.99145e+02 -5.27603e+01 1.88909e-04 DD step 22756999 load imb.: force 19.8% Step Time Lambda 22757000 455140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82886e+03 1.21146e+04 4.04945e+01 8.02004e+01 -9.10154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44639e+04 -1.49438e+04 -1.25359e+05 3.16728e+04 -9.36860e+04 Temperature Pressure (bar) Constr. rmsd 3.02966e+02 -1.50009e+02 1.99947e-04 DD step 22757499 load imb.: force 20.1% Step Time Lambda 22757500 455150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89864e+03 1.25200e+04 3.54531e+01 6.44022e+01 -9.10514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48694e+04 -1.52889e+04 -1.25691e+05 3.12049e+04 -9.44863e+04 Temperature Pressure (bar) Constr. rmsd 2.98490e+02 -1.65618e+01 1.80033e-04 DD step 22757999 load imb.: force 19.7% Step Time Lambda 22758000 455160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06449e+03 1.23415e+04 2.28574e+01 5.03360e+01 -9.13876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50359e+04 -1.53194e+04 -1.26264e+05 3.10747e+04 -9.51891e+04 Temperature Pressure (bar) Constr. rmsd 2.97244e+02 1.83182e+01 1.92011e-04 DD step 22758499 load imb.: force 20.0% Step Time Lambda 22758500 455170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04696e+03 1.21631e+04 2.43075e+01 7.50648e+01 -9.14305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47271e+04 -1.52710e+04 -1.26119e+05 3.13615e+04 -9.47577e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 -3.57750e+01 1.90310e-04 DD step 22758999 load imb.: force 20.8% Step Time Lambda 22759000 455180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88966e+03 1.25553e+04 2.23977e+01 6.34158e+01 -9.10479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47916e+04 -1.52526e+04 -1.25561e+05 3.11589e+04 -9.44023e+04 Temperature Pressure (bar) Constr. rmsd 2.98050e+02 -4.69332e+01 1.92166e-04 DD step 22759499 load imb.: force 18.9% Step Time Lambda 22759500 455190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18122e+03 1.22147e+04 3.79391e+01 7.08195e+01 -9.03583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46787e+04 -1.53086e+04 -1.24841e+05 3.18027e+04 -9.30382e+04 Temperature Pressure (bar) Constr. rmsd 3.04208e+02 -2.20837e+01 1.91798e-04 DD step 22759999 load imb.: force 19.8% Step Time Lambda 22760000 455200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00147e+03 1.23583e+04 2.70116e+01 7.24504e+01 -9.13321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49110e+04 -1.53134e+04 -1.26097e+05 3.12345e+04 -9.48629e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 -3.55260e+01 1.88477e-04 DD step 22760499 load imb.: force 21.6% Step Time Lambda 22760500 455210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07250e+03 1.22765e+04 2.50484e+01 7.18150e+01 -9.11096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44290e+04 -1.52640e+04 -1.25357e+05 3.08538e+04 -9.45030e+04 Temperature Pressure (bar) Constr. rmsd 2.95131e+02 -6.55410e+01 2.05256e-04 DD step 22760999 load imb.: force 17.4% Step Time Lambda 22761000 455220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93849e+03 1.22070e+04 1.91410e+01 5.59329e+01 -9.07835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46324e+04 -1.51639e+04 -1.25359e+05 3.16715e+04 -9.36878e+04 Temperature Pressure (bar) Constr. rmsd 3.02953e+02 8.75260e+01 1.96232e-04 DD step 22761499 load imb.: force 18.8% Step Time Lambda 22761500 455230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99370e+03 1.22202e+04 3.72282e+01 9.26316e+01 -9.15932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47663e+04 -1.51654e+04 -1.26181e+05 3.19361e+04 -9.42450e+04 Temperature Pressure (bar) Constr. rmsd 3.05485e+02 1.69713e+00 1.99843e-04 DD step 22761999 load imb.: force 20.2% Step Time Lambda 22762000 455240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06892e+03 1.21888e+04 4.41983e+01 5.14097e+01 -9.06522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43320e+04 -1.52506e+04 -1.24881e+05 3.17820e+04 -9.30994e+04 Temperature Pressure (bar) Constr. rmsd 3.04011e+02 -4.55579e+01 2.02866e-04 DD step 22762499 load imb.: force 18.2% Step Time Lambda 22762500 455250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82603e+03 1.23975e+04 2.83085e+01 5.87792e+01 -9.07146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46500e+04 -1.53042e+04 -1.25358e+05 3.13688e+04 -9.39893e+04 Temperature Pressure (bar) Constr. rmsd 3.00058e+02 -2.47633e+01 1.91784e-04 DD step 22762999 load imb.: force 20.3% Step Time Lambda 22763000 455260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94253e+03 1.22604e+04 5.46327e+01 5.16456e+01 -9.08365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48136e+04 -1.52795e+04 -1.25620e+05 3.17784e+04 -9.38421e+04 Temperature Pressure (bar) Constr. rmsd 3.03976e+02 -3.31059e+01 2.00717e-04 DD step 22763499 load imb.: force 21.2% Step Time Lambda 22763500 455270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89705e+03 1.22046e+04 2.02232e+01 5.39589e+01 -9.02434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48458e+04 -1.51517e+04 -1.25065e+05 3.13063e+04 -9.37588e+04 Temperature Pressure (bar) Constr. rmsd 2.99460e+02 8.44037e+01 2.09762e-04 DD step 22763999 load imb.: force 21.7% Step Time Lambda 22764000 455280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15569e+03 1.22907e+04 2.43996e+01 6.21699e+01 -9.11320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47660e+04 -1.53783e+04 -1.25743e+05 3.13679e+04 -9.43753e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 4.52081e+01 1.94698e-04 DD step 22764499 load imb.: force 17.5% Step Time Lambda 22764500 455290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10473e+03 1.22447e+04 3.52055e+01 6.11601e+01 -9.07564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49974e+04 -1.53766e+04 -1.25685e+05 3.08913e+04 -9.47933e+04 Temperature Pressure (bar) Constr. rmsd 2.95490e+02 -8.26100e+00 1.94017e-04 DD step 22764999 load imb.: force 20.8% Step Time Lambda 22765000 455300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06604e+03 1.20112e+04 2.86105e+01 5.75478e+01 -9.07904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43728e+04 -1.50708e+04 -1.25071e+05 3.13204e+04 -9.37502e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 3.78594e+01 1.97655e-04 DD step 22765499 load imb.: force 19.4% Step Time Lambda 22765500 455310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24829e+03 1.22480e+04 2.18824e+01 7.44817e+01 -9.08085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44098e+04 -1.52967e+04 -1.24922e+05 3.14146e+04 -9.35078e+04 Temperature Pressure (bar) Constr. rmsd 3.00496e+02 1.43095e+02 2.00640e-04 DD step 22765999 load imb.: force 19.1% Step Time Lambda 22766000 455320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14423e+03 1.23611e+04 2.62940e+01 6.58983e+01 -9.15572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48933e+04 -1.52411e+04 -1.26094e+05 3.11379e+04 -9.49561e+04 Temperature Pressure (bar) Constr. rmsd 2.97849e+02 -3.81457e+01 2.06047e-04 DD step 22766499 load imb.: force 19.9% Step Time Lambda 22766500 455330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00472e+03 1.22630e+04 2.42092e+01 7.18557e+01 -9.15121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47823e+04 -1.51396e+04 -1.26070e+05 3.16945e+04 -9.43758e+04 Temperature Pressure (bar) Constr. rmsd 3.03174e+02 1.10749e+01 2.01375e-04 DD step 22766999 load imb.: force 21.0% Step Time Lambda 22767000 455340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08386e+03 1.21197e+04 4.58589e+01 6.68511e+01 -9.15106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48984e+04 -1.52244e+04 -1.26317e+05 3.14347e+04 -9.48825e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 2.94731e+01 1.97221e-04 DD step 22767499 load imb.: force 22.1% Step Time Lambda 22767500 455350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06559e+03 1.24791e+04 2.80080e+01 4.98589e+01 -9.10778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50265e+04 -1.53069e+04 -1.25789e+05 3.13242e+04 -9.44645e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 5.00882e+01 1.93860e-04 DD step 22767999 load imb.: force 20.2% Step Time Lambda 22768000 455360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12902e+03 1.23368e+04 4.54638e+01 6.81598e+01 -9.07155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52977e+04 -1.54660e+04 -1.25900e+05 3.16526e+04 -9.42472e+04 Temperature Pressure (bar) Constr. rmsd 3.02772e+02 1.03717e+02 2.00232e-04 DD step 22768499 load imb.: force 20.0% Step Time Lambda 22768500 455370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95471e+03 1.20778e+04 4.84825e+01 6.32266e+01 -9.10915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47792e+04 -1.52521e+04 -1.25979e+05 3.11737e+04 -9.48049e+04 Temperature Pressure (bar) Constr. rmsd 2.98191e+02 -2.43205e+01 1.88765e-04 DD step 22768999 load imb.: force 16.3% Step Time Lambda 22769000 455380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94528e+03 1.22250e+04 2.93634e+01 8.38436e+01 -9.13092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48497e+04 -1.51981e+04 -1.26074e+05 3.12418e+04 -9.48318e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 -3.30095e+01 1.90680e-04 DD step 22769499 load imb.: force 16.0% Step Time Lambda 22769500 455390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15154e+03 1.22717e+04 2.16971e+01 5.51636e+01 -9.12932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47010e+04 -1.52795e+04 -1.25774e+05 3.12733e+04 -9.45003e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 1.30733e+01 1.93679e-04 DD step 22769999 load imb.: force 19.5% Step Time Lambda 22770000 455400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00327e+03 1.21970e+04 2.27403e+01 5.17402e+01 -9.08225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49323e+04 -1.52604e+04 -1.25740e+05 3.13815e+04 -9.43590e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 3.18937e+01 2.04808e-04 DD step 22770499 load imb.: force 18.2% Step Time Lambda 22770500 455410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05634e+03 1.23231e+04 2.33643e+01 6.25043e+01 -9.07396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50478e+04 -1.52866e+04 -1.25609e+05 3.12949e+04 -9.43137e+04 Temperature Pressure (bar) Constr. rmsd 2.99351e+02 -1.32409e+02 1.98732e-04 DD step 22770999 load imb.: force 16.9% Step Time Lambda 22771000 455420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99145e+03 1.22187e+04 2.89966e+01 6.01401e+01 -9.09938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45590e+04 -1.51169e+04 -1.25370e+05 3.16442e+04 -9.37262e+04 Temperature Pressure (bar) Constr. rmsd 3.02692e+02 -1.08531e+02 1.88031e-04 DD step 22771499 load imb.: force 18.1% Step Time Lambda 22771500 455430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04325e+03 1.22338e+04 3.08495e+01 6.76377e+01 -9.06624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45084e+04 -1.52637e+04 -1.25059e+05 3.14657e+04 -9.35934e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 1.42436e-01 1.99811e-04 DD step 22771999 load imb.: force 23.5% Step Time Lambda 22772000 455440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11840e+03 1.20511e+04 3.31164e+01 3.86304e+01 -9.10666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50080e+04 -1.51833e+04 -1.26017e+05 3.14291e+04 -9.45875e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 7.57828e+01 2.00874e-04 DD step 22772499 load imb.: force 19.9% Step Time Lambda 22772500 455450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06996e+03 1.21788e+04 4.09119e+01 6.11353e+01 -9.11426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48891e+04 -1.52640e+04 -1.25945e+05 3.10786e+04 -9.48663e+04 Temperature Pressure (bar) Constr. rmsd 2.97282e+02 8.73026e+01 1.98644e-04 DD step 22772999 load imb.: force 19.1% Step Time Lambda 22773000 455460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94969e+03 1.22508e+04 3.26224e+01 6.15895e+01 -9.09677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52651e+04 -1.53472e+04 -1.26285e+05 3.15363e+04 -9.47490e+04 Temperature Pressure (bar) Constr. rmsd 3.01661e+02 8.99325e+01 2.06978e-04 DD step 22773499 load imb.: force 19.6% Step Time Lambda 22773500 455470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99355e+03 1.22360e+04 4.09639e+01 5.34818e+01 -9.07258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44058e+04 -1.53303e+04 -1.25138e+05 3.15375e+04 -9.36004e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 -2.76981e+01 2.04117e-04 DD step 22773999 load imb.: force 21.8% Step Time Lambda 22774000 455480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84604e+03 1.21920e+04 2.49869e+01 5.80420e+01 -8.98976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48088e+04 -1.50706e+04 -1.24656e+05 3.12511e+04 -9.34047e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 -1.74532e+01 2.10178e-04 DD step 22774499 load imb.: force 19.3% Step Time Lambda 22774500 455490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13817e+03 1.22238e+04 4.05975e+01 6.73451e+01 -9.16761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43058e+04 -1.53381e+04 -1.25850e+05 3.14356e+04 -9.44145e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 3.38034e+01 1.93972e-04 DD step 22774999 load imb.: force 21.3% Step Time Lambda 22775000 455500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09768e+03 1.22359e+04 2.21442e+01 4.70512e+01 -9.13082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51191e+04 -1.53441e+04 -1.26369e+05 3.13475e+04 -9.50211e+04 Temperature Pressure (bar) Constr. rmsd 2.99854e+02 8.71613e+01 1.95675e-04 DD step 22775499 load imb.: force 23.2% Step Time Lambda 22775500 455510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93562e+03 1.24606e+04 2.06183e+01 5.87025e+01 -9.18030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51275e+04 -1.53249e+04 -1.26780e+05 3.08522e+04 -9.59277e+04 Temperature Pressure (bar) Constr. rmsd 2.95116e+02 -6.90187e+00 1.92273e-04 DD step 22775999 load imb.: force 21.2% Step Time Lambda 22776000 455520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13590e+03 1.23466e+04 2.87583e+01 5.79096e+01 -9.12539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47160e+04 -1.53458e+04 -1.25747e+05 3.13386e+04 -9.44079e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 -1.02852e+01 1.95893e-04 DD step 22776499 load imb.: force 18.2% Step Time Lambda 22776500 455530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05481e+03 1.23917e+04 2.89228e+01 6.03179e+01 -9.10137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49116e+04 -1.52526e+04 -1.25642e+05 3.16364e+04 -9.40057e+04 Temperature Pressure (bar) Constr. rmsd 3.02618e+02 -7.22458e+01 1.92123e-04 DD step 22776999 load imb.: force 19.5% Step Time Lambda 22777000 455540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96178e+03 1.23133e+04 3.05665e+01 6.99643e+01 -9.14194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41246e+04 -1.51509e+04 -1.25319e+05 3.14175e+04 -9.39017e+04 Temperature Pressure (bar) Constr. rmsd 3.00524e+02 -6.66272e+01 1.89995e-04 DD step 22777499 load imb.: force 21.9% Step Time Lambda 22777500 455550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14638e+03 1.22446e+04 3.08364e+01 7.47147e+01 -9.07718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45515e+04 -1.52955e+04 -1.25122e+05 3.15763e+04 -9.35459e+04 Temperature Pressure (bar) Constr. rmsd 3.02043e+02 -4.46281e+01 1.97878e-04 DD step 22777999 load imb.: force 19.6% Step Time Lambda 22778000 455560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19101e+03 1.23028e+04 3.28220e+01 6.90593e+01 -9.08095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44021e+04 -1.53844e+04 -1.25000e+05 3.08946e+04 -9.41056e+04 Temperature Pressure (bar) Constr. rmsd 2.95522e+02 -1.05930e+01 1.88551e-04 DD step 22778499 load imb.: force 21.5% Step Time Lambda 22778500 455570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09152e+03 1.24176e+04 3.64601e+01 6.52087e+01 -9.12828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49683e+04 -1.53876e+04 -1.26028e+05 3.07809e+04 -9.52470e+04 Temperature Pressure (bar) Constr. rmsd 2.94434e+02 2.87717e+01 1.83940e-04 DD step 22778999 load imb.: force 18.1% Step Time Lambda 22779000 455580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98160e+03 1.21965e+04 3.39902e+01 5.22474e+01 -9.06746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43556e+04 -1.51348e+04 -1.24901e+05 3.14308e+04 -9.34699e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 -3.62896e+01 1.84985e-04 DD step 22779499 load imb.: force 18.1% Step Time Lambda 22779500 455590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95602e+03 1.22825e+04 2.37493e+01 5.41122e+01 -9.06346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46066e+04 -1.52356e+04 -1.25160e+05 3.17103e+04 -9.34502e+04 Temperature Pressure (bar) Constr. rmsd 3.03324e+02 -1.44808e+01 1.96859e-04 DD step 22779999 load imb.: force 19.6% Step Time Lambda 22780000 455600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05102e+03 1.20446e+04 3.35081e+01 7.04640e+01 -9.13439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47057e+04 -1.52416e+04 -1.26092e+05 3.16169e+04 -9.44747e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 4.37012e+01 1.95975e-04 DD step 22780499 load imb.: force 18.7% Step Time Lambda 22780500 455610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09881e+03 1.21117e+04 3.33139e+01 5.93884e+01 -9.07489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49916e+04 -1.52784e+04 -1.25716e+05 3.17954e+04 -9.39202e+04 Temperature Pressure (bar) Constr. rmsd 3.04139e+02 -4.17432e+01 2.04559e-04 DD step 22780999 load imb.: force 21.5% Step Time Lambda 22781000 455620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16256e+03 1.21460e+04 3.20875e+01 6.25159e+01 -9.08474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53852e+04 -1.53325e+04 -1.26162e+05 3.14496e+04 -9.47124e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 9.73661e+01 1.88380e-04 DD step 22781499 load imb.: force 17.1% Step Time Lambda 22781500 455630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14904e+03 1.23076e+04 2.88233e+01 6.08206e+01 -9.13587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53219e+04 -1.53791e+04 -1.26513e+05 3.15752e+04 -9.49381e+04 Temperature Pressure (bar) Constr. rmsd 3.02032e+02 6.72684e+01 1.97427e-04 DD step 22781999 load imb.: force 16.4% Step Time Lambda 22782000 455640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12808e+03 1.21925e+04 3.13052e+01 8.56219e+01 -9.08423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47751e+04 -1.53734e+04 -1.25553e+05 3.18417e+04 -9.37117e+04 Temperature Pressure (bar) Constr. rmsd 3.04581e+02 1.81246e+01 1.97150e-04 DD step 22782499 load imb.: force 18.2% Step Time Lambda 22782500 455650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17322e+03 1.21587e+04 1.86357e+01 5.52157e+01 -9.15364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45041e+04 -1.52478e+04 -1.25883e+05 3.14127e+04 -9.44699e+04 Temperature Pressure (bar) Constr. rmsd 3.00477e+02 -5.85726e+01 1.97518e-04 DD step 22782999 load imb.: force 22.2% Step Time Lambda 22783000 455660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12166e+03 1.22569e+04 2.97046e+01 5.52983e+01 -9.16040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48103e+04 -1.53641e+04 -1.26315e+05 3.11408e+04 -9.51740e+04 Temperature Pressure (bar) Constr. rmsd 2.97877e+02 6.16538e+01 1.97664e-04 DD step 22783499 load imb.: force 19.3% Step Time Lambda 22783500 455670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04390e+03 1.23458e+04 1.78370e+01 9.52214e+01 -9.09988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46244e+04 -1.52913e+04 -1.25412e+05 3.16796e+04 -9.37321e+04 Temperature Pressure (bar) Constr. rmsd 3.03030e+02 -2.30894e+01 1.99336e-04 DD step 22783999 load imb.: force 19.0% Step Time Lambda 22784000 455680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03717e+03 1.19319e+04 4.58132e+01 5.61520e+01 -9.13747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44960e+04 -1.51135e+04 -1.25913e+05 3.19024e+04 -9.40108e+04 Temperature Pressure (bar) Constr. rmsd 3.05162e+02 2.25215e+01 1.99694e-04 DD step 22784499 load imb.: force 20.3% Step Time Lambda 22784500 455690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05604e+03 1.23853e+04 3.94925e+01 6.68987e+01 -9.08950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53216e+04 -1.53257e+04 -1.25995e+05 3.14693e+04 -9.45252e+04 Temperature Pressure (bar) Constr. rmsd 3.01020e+02 2.23254e+01 1.91959e-04 DD step 22784999 load imb.: force 20.3% Step Time Lambda 22785000 455700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99713e+03 1.24588e+04 3.80252e+01 4.37952e+01 -9.12923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51798e+04 -1.53942e+04 -1.26329e+05 3.14017e+04 -9.49269e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 2.35586e+01 2.08062e-04 DD step 22785499 load imb.: force 19.8% Step Time Lambda 22785500 455710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03877e+03 1.22455e+04 2.90854e+01 7.17848e+01 -9.14745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46754e+04 -1.53166e+04 -1.26081e+05 3.16305e+04 -9.44509e+04 Temperature Pressure (bar) Constr. rmsd 3.02561e+02 8.85161e+01 1.96695e-04 DD step 22785999 load imb.: force 18.9% Step Time Lambda 22786000 455720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98599e+03 1.22602e+04 4.06729e+01 5.43529e+01 -9.05932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54241e+04 -1.53042e+04 -1.25980e+05 3.11954e+04 -9.47849e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 1.20488e+02 1.96260e-04 DD step 22786499 load imb.: force 24.5% Step Time Lambda 22786500 455730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02741e+03 1.23782e+04 3.26956e+01 6.47648e+01 -9.11187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50649e+04 -1.53235e+04 -1.26004e+05 3.13422e+04 -9.46618e+04 Temperature Pressure (bar) Constr. rmsd 2.99804e+02 1.82292e+01 1.90421e-04 DD step 22786999 load imb.: force 19.8% Step Time Lambda 22787000 455740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90764e+03 1.23537e+04 2.33125e+01 7.81232e+01 -9.07594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50813e+04 -1.53076e+04 -1.25785e+05 3.12738e+04 -9.45116e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 5.64802e+01 1.95171e-04 DD step 22787499 load imb.: force 19.4% Step Time Lambda 22787500 455750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97007e+03 1.25262e+04 4.23723e+01 8.16062e+01 -9.15886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49523e+04 -1.55209e+04 -1.26442e+05 3.17681e+04 -9.46736e+04 Temperature Pressure (bar) Constr. rmsd 3.03877e+02 3.99418e+01 2.07824e-04 DD step 22787999 load imb.: force 18.8% Step Time Lambda 22788000 455760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14972e+03 1.21602e+04 3.42429e+01 7.48818e+01 -9.13987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43410e+04 -1.51134e+04 -1.25434e+05 3.13849e+04 -9.40492e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 1.04257e+00 1.92119e-04 DD step 22788499 load imb.: force 19.1% Step Time Lambda 22788500 455770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91509e+03 1.23744e+04 3.28777e+01 8.06482e+01 -9.04323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48702e+04 -1.52749e+04 -1.25174e+05 3.15036e+04 -9.36708e+04 Temperature Pressure (bar) Constr. rmsd 3.01347e+02 3.14136e+01 1.87565e-04 DD step 22788999 load imb.: force 23.3% Step Time Lambda 22789000 455780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98157e+03 1.24002e+04 2.74575e+01 6.85778e+01 -9.13452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44582e+04 -1.52482e+04 -1.25574e+05 3.17730e+04 -9.38008e+04 Temperature Pressure (bar) Constr. rmsd 3.03924e+02 7.61514e+01 1.95300e-04 DD step 22789499 load imb.: force 18.2% Step Time Lambda 22789500 455790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08612e+03 1.22919e+04 2.67495e+01 5.29653e+01 -9.14226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43648e+04 -1.52583e+04 -1.25588e+05 3.16557e+04 -9.39324e+04 Temperature Pressure (bar) Constr. rmsd 3.02802e+02 -3.57825e+01 1.98655e-04 DD step 22789999 load imb.: force 21.1% Step Time Lambda 22790000 455800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04232e+03 1.25618e+04 2.90411e+01 8.52840e+01 -9.08738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50680e+04 -1.54191e+04 -1.25642e+05 3.15063e+04 -9.41361e+04 Temperature Pressure (bar) Constr. rmsd 3.01373e+02 2.18395e+00 1.91735e-04 DD step 22790499 load imb.: force 20.2% Step Time Lambda 22790500 455810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16153e+03 1.23487e+04 3.74659e+01 7.41011e+01 -9.13579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49308e+04 -1.53525e+04 -1.26019e+05 3.16518e+04 -9.43675e+04 Temperature Pressure (bar) Constr. rmsd 3.02765e+02 -5.27984e+01 1.89748e-04 DD step 22790999 load imb.: force 18.3% Step Time Lambda 22791000 455820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02835e+03 1.23255e+04 3.88289e+01 6.97124e+01 -9.06622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51218e+04 -1.52854e+04 -1.25607e+05 3.17044e+04 -9.39027e+04 Temperature Pressure (bar) Constr. rmsd 3.03268e+02 9.84419e+01 1.99799e-04 DD step 22791499 load imb.: force 16.7% Step Time Lambda 22791500 455830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14937e+03 1.23062e+04 3.71205e+01 5.98049e+01 -9.12856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48038e+04 -1.52270e+04 -1.25764e+05 3.13988e+04 -9.43651e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 -1.00641e+01 1.86630e-04 DD step 22791999 load imb.: force 20.9% Step Time Lambda 22792000 455840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23945e+03 1.20727e+04 3.25402e+01 7.29140e+01 -9.07999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49660e+04 -1.53226e+04 -1.25671e+05 3.11051e+04 -9.45658e+04 Temperature Pressure (bar) Constr. rmsd 2.97536e+02 2.40195e+01 1.92295e-04 DD step 22792499 load imb.: force 21.2% Step Time Lambda 22792500 455850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11448e+03 1.23285e+04 1.70253e+01 6.36479e+01 -9.12426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54976e+04 -1.53125e+04 -1.26529e+05 3.15669e+04 -9.49621e+04 Temperature Pressure (bar) Constr. rmsd 3.01953e+02 3.26561e+01 1.90516e-04 DD step 22792999 load imb.: force 20.8% Step Time Lambda 22793000 455860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11937e+03 1.19775e+04 3.25955e+01 5.44873e+01 -9.09749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38438e+04 -1.51017e+04 -1.24736e+05 3.11631e+04 -9.35733e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 -3.65361e+01 1.88885e-04 DD step 22793499 load imb.: force 19.7% Step Time Lambda 22793500 455870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96174e+03 1.22271e+04 1.68801e+01 6.22268e+01 -9.16511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49854e+04 -1.52863e+04 -1.26655e+05 3.15229e+04 -9.51320e+04 Temperature Pressure (bar) Constr. rmsd 3.01532e+02 2.23036e+01 1.83291e-04 DD step 22793999 load imb.: force 22.1% Step Time Lambda 22794000 455880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10431e+03 1.21847e+04 3.58381e+01 4.53200e+01 -9.10987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47350e+04 -1.51970e+04 -1.25661e+05 3.15526e+04 -9.41081e+04 Temperature Pressure (bar) Constr. rmsd 3.01816e+02 -6.61088e+01 2.00056e-04 DD step 22794499 load imb.: force 16.9% Step Time Lambda 22794500 455890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97244e+03 1.23146e+04 3.78904e+01 5.54975e+01 -9.09761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45134e+04 -1.52334e+04 -1.25342e+05 3.16636e+04 -9.36788e+04 Temperature Pressure (bar) Constr. rmsd 3.02878e+02 2.04596e+01 1.97506e-04 DD step 22794999 load imb.: force 20.6% Step Time Lambda 22795000 455900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08794e+03 1.21487e+04 2.81606e+01 6.05645e+01 -9.05075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46024e+04 -1.52110e+04 -1.24996e+05 3.16565e+04 -9.33391e+04 Temperature Pressure (bar) Constr. rmsd 3.02810e+02 -5.28573e+00 1.98941e-04 DD step 22795499 load imb.: force 18.4% Step Time Lambda 22795500 455910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99253e+03 1.22270e+04 3.04945e+01 6.47831e+01 -9.10048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47995e+04 -1.51581e+04 -1.25648e+05 3.12994e+04 -9.43482e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 4.71774e+01 2.01898e-04 DD step 22795999 load imb.: force 19.1% Step Time Lambda 22796000 455920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12484e+03 1.21126e+04 3.03561e+01 5.72102e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46946e+04 -1.51656e+04 -1.25789e+05 3.09737e+04 -9.48150e+04 Temperature Pressure (bar) Constr. rmsd 2.96278e+02 -5.65700e+01 2.02363e-04 DD step 22796499 load imb.: force 21.1% Step Time Lambda 22796500 455930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99425e+03 1.22526e+04 2.57902e+01 8.45920e+01 -9.08700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47075e+04 -1.52466e+04 -1.25467e+05 3.09431e+04 -9.45237e+04 Temperature Pressure (bar) Constr. rmsd 2.95986e+02 -4.76063e+01 1.98183e-04 DD step 22796999 load imb.: force 19.9% Step Time Lambda 22797000 455940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18881e+03 1.22887e+04 4.05384e+01 6.55037e+01 -9.04791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51764e+04 -1.54032e+04 -1.25475e+05 3.14466e+04 -9.40286e+04 Temperature Pressure (bar) Constr. rmsd 3.00802e+02 -2.63792e+01 2.03857e-04 DD step 22797499 load imb.: force 18.8% Step Time Lambda 22797500 455950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03183e+03 1.24499e+04 2.73089e+01 6.65898e+01 -9.02908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49400e+04 -1.52493e+04 -1.24904e+05 3.21375e+04 -9.27670e+04 Temperature Pressure (bar) Constr. rmsd 3.07410e+02 3.96426e+01 1.96584e-04 DD step 22797999 load imb.: force 16.9% Step Time Lambda 22798000 455960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01857e+03 1.22607e+04 2.47621e+01 7.25068e+01 -9.10187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52529e+04 -1.52605e+04 -1.26155e+05 3.13408e+04 -9.48147e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 -4.65870e+01 1.97077e-04 DD step 22798499 load imb.: force 17.1% Step Time Lambda 22798500 455970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15734e+03 1.24329e+04 2.30840e+01 8.62496e+01 -9.14096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48541e+04 -1.53319e+04 -1.25896e+05 3.18469e+04 -9.40492e+04 Temperature Pressure (bar) Constr. rmsd 3.04631e+02 -4.89873e+01 1.97359e-04 DD step 22798999 load imb.: force 20.9% Step Time Lambda 22799000 455980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08773e+03 1.24547e+04 2.63480e+01 6.27357e+01 -9.09055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52631e+04 -1.52396e+04 -1.25777e+05 3.12838e+04 -9.44930e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 2.52557e+01 1.91525e-04 DD step 22799499 load imb.: force 19.8% Step Time Lambda 22799500 455990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05745e+03 1.22651e+04 3.16299e+01 6.55033e+01 -9.07939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43572e+04 -1.51893e+04 -1.24921e+05 3.17280e+04 -9.31928e+04 Temperature Pressure (bar) Constr. rmsd 3.03493e+02 -2.83634e+01 1.90560e-04 DD step 22799999 load imb.: force 19.3% Step Time Lambda 22800000 456000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18135e+03 1.23490e+04 2.31509e+01 5.25022e+01 -9.11483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46443e+04 -1.52849e+04 -1.25472e+05 3.16577e+04 -9.38139e+04 Temperature Pressure (bar) Constr. rmsd 3.02821e+02 -9.57215e+01 2.01968e-04 DD step 22800499 load imb.: force 16.2% Step Time Lambda 22800500 456010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02804e+03 1.20397e+04 3.26337e+01 4.96703e+01 -9.12637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44708e+04 -1.52149e+04 -1.25799e+05 3.11298e+04 -9.46695e+04 Temperature Pressure (bar) Constr. rmsd 2.97772e+02 8.27050e+00 1.88615e-04 DD step 22800999 load imb.: force 19.0% Step Time Lambda 22801000 456020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08757e+03 1.23481e+04 2.31301e+01 6.68284e+01 -9.08299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49472e+04 -1.52422e+04 -1.25494e+05 3.12164e+04 -9.42773e+04 Temperature Pressure (bar) Constr. rmsd 2.98600e+02 -5.00810e+01 1.95384e-04 DD step 22801499 load imb.: force 21.7% Step Time Lambda 22801500 456030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83197e+03 1.24359e+04 2.43315e+01 7.28001e+01 -9.08000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50728e+04 -1.52379e+04 -1.25746e+05 3.10481e+04 -9.46976e+04 Temperature Pressure (bar) Constr. rmsd 2.96990e+02 -3.42311e+01 2.01490e-04 DD step 22801999 load imb.: force 18.8% Step Time Lambda 22802000 456040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03817e+03 1.25162e+04 3.78192e+01 6.59779e+01 -9.08271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53704e+04 -1.53149e+04 -1.25854e+05 3.10243e+04 -9.48299e+04 Temperature Pressure (bar) Constr. rmsd 2.96763e+02 -2.63939e+01 1.93340e-04 DD step 22802499 load imb.: force 21.7% Step Time Lambda 22802500 456050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06491e+03 1.21916e+04 1.87616e+01 3.73674e+01 -9.05327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42031e+04 -1.51856e+04 -1.24609e+05 3.16965e+04 -9.29121e+04 Temperature Pressure (bar) Constr. rmsd 3.03193e+02 5.64224e+00 1.98605e-04 DD step 22802999 load imb.: force 20.6% Step Time Lambda 22803000 456060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13416e+03 1.22471e+04 4.67100e+01 4.76433e+01 -9.08297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46543e+04 -1.51488e+04 -1.25157e+05 3.13738e+04 -9.37833e+04 Temperature Pressure (bar) Constr. rmsd 3.00106e+02 2.44576e+01 2.07885e-04 DD step 22803499 load imb.: force 19.8% Step Time Lambda 22803500 456070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05332e+03 1.21775e+04 2.12250e+01 6.55290e+01 -9.06348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48818e+04 -1.53066e+04 -1.25506e+05 3.13524e+04 -9.41533e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 -5.94436e+01 1.96148e-04 DD step 22803999 load imb.: force 18.9% Step Time Lambda 22804000 456080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11601e+03 1.21884e+04 3.76232e+01 7.34137e+01 -9.07261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52966e+04 -1.52488e+04 -1.25856e+05 3.15321e+04 -9.43241e+04 Temperature Pressure (bar) Constr. rmsd 3.01620e+02 8.52902e+01 1.94050e-04 DD step 22804499 load imb.: force 22.0% Step Time Lambda 22804500 456090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08591e+03 1.21995e+04 6.54454e+01 7.38587e+01 -9.06180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43970e+04 -1.52340e+04 -1.24824e+05 3.14029e+04 -9.34215e+04 Temperature Pressure (bar) Constr. rmsd 3.00384e+02 -1.51016e+01 1.90428e-04 DD step 22804999 load imb.: force 19.5% Step Time Lambda 22805000 456100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90152e+03 1.21749e+04 2.78371e+01 5.10520e+01 -9.11054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49346e+04 -1.53198e+04 -1.26204e+05 3.11136e+04 -9.50908e+04 Temperature Pressure (bar) Constr. rmsd 2.97617e+02 -4.70223e+01 1.82883e-04 DD step 22805499 load imb.: force 17.7% Step Time Lambda 22805500 456110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06800e+03 1.22631e+04 2.48936e+01 5.89488e+01 -9.09155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49713e+04 -1.53625e+04 -1.25834e+05 3.13866e+04 -9.44477e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 7.90820e+01 2.01263e-04 DD step 22805999 load imb.: force 18.7% Step Time Lambda 22806000 456120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94182e+03 1.23105e+04 3.97573e+01 7.14865e+01 -9.07454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49293e+04 -1.52473e+04 -1.25558e+05 3.15985e+04 -9.39597e+04 Temperature Pressure (bar) Constr. rmsd 3.02255e+02 2.36951e+01 2.06839e-04 DD step 22806499 load imb.: force 19.3% Step Time Lambda 22806500 456130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86901e+03 1.22615e+04 3.14909e+01 4.04729e+01 -9.10920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48537e+04 -1.51474e+04 -1.25891e+05 3.16427e+04 -9.42478e+04 Temperature Pressure (bar) Constr. rmsd 3.02678e+02 -2.19750e+01 1.93318e-04 DD step 22806999 load imb.: force 19.0% Step Time Lambda 22807000 456140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09537e+03 1.20328e+04 2.72557e+01 8.77657e+01 -9.13165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43844e+04 -1.52386e+04 -1.25696e+05 3.09947e+04 -9.47015e+04 Temperature Pressure (bar) Constr. rmsd 2.96480e+02 3.11984e+01 1.96991e-04 DD step 22807499 load imb.: force 17.4% Step Time Lambda 22807500 456150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18735e+03 1.23480e+04 2.84903e+01 4.72344e+01 -9.10189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52334e+04 -1.55197e+04 -1.26161e+05 3.12064e+04 -9.49545e+04 Temperature Pressure (bar) Constr. rmsd 2.98504e+02 -1.01569e+01 1.99073e-04 DD step 22807999 load imb.: force 18.5% Step Time Lambda 22808000 456160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23115e+03 1.22741e+04 2.73036e+01 8.90828e+01 -9.13321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48816e+04 -1.54060e+04 -1.25998e+05 3.13500e+04 -9.46481e+04 Temperature Pressure (bar) Constr. rmsd 2.99878e+02 -6.37021e+00 1.83058e-04 DD step 22808499 load imb.: force 23.9% Step Time Lambda 22808500 456170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28077e+03 1.21939e+04 2.85760e+01 5.51916e+01 -9.16901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47130e+04 -1.53301e+04 -1.26175e+05 3.09701e+04 -9.52047e+04 Temperature Pressure (bar) Constr. rmsd 2.96244e+02 -8.19168e+01 1.99933e-04 DD step 22808999 load imb.: force 20.6% Step Time Lambda 22809000 456180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93341e+03 1.21314e+04 3.03682e+01 5.91895e+01 -9.07814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42260e+04 -1.51432e+04 -1.24996e+05 3.13188e+04 -9.36775e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 -1.07827e+01 1.95893e-04 DD step 22809499 load imb.: force 18.4% Step Time Lambda 22809500 456190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99416e+03 1.21751e+04 3.53770e+01 7.76637e+01 -9.08918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49744e+04 -1.52852e+04 -1.25869e+05 3.13209e+04 -9.45482e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 -3.53274e+01 1.87368e-04 DD step 22809999 load imb.: force 19.6% Step Time Lambda 22810000 456200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07629e+03 1.21823e+04 2.95714e+01 5.29676e+01 -9.13593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47884e+04 -1.53566e+04 -1.26163e+05 3.14672e+04 -9.46960e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 -9.21984e-01 2.06497e-04 DD step 22810499 load imb.: force 19.8% Step Time Lambda 22810500 456210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41544e+03 1.22516e+04 2.50382e+01 6.06271e+01 -9.13139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42674e+04 -1.53458e+04 -1.25174e+05 3.10694e+04 -9.41050e+04 Temperature Pressure (bar) Constr. rmsd 2.97193e+02 -5.70409e+01 1.90435e-04 DD step 22810999 load imb.: force 18.7% Step Time Lambda 22811000 456220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22674e+03 1.21678e+04 2.52274e+01 5.98493e+01 -9.12842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43641e+04 -1.51965e+04 -1.25365e+05 3.13433e+04 -9.40219e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 5.09655e+01 2.00919e-04 DD step 22811499 load imb.: force 19.2% Step Time Lambda 22811500 456230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04519e+03 1.20641e+04 2.16259e+01 4.96384e+01 -9.19480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41732e+04 -1.50649e+04 -1.26006e+05 3.11326e+04 -9.48729e+04 Temperature Pressure (bar) Constr. rmsd 2.97799e+02 -1.82215e+01 2.07044e-04 DD step 22811999 load imb.: force 22.7% Step Time Lambda 22812000 456240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13346e+03 1.24143e+04 3.42977e+01 5.42850e+01 -9.06909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48412e+04 -1.53652e+04 -1.25261e+05 3.16464e+04 -9.36146e+04 Temperature Pressure (bar) Constr. rmsd 3.02713e+02 -4.54011e+01 2.03223e-04 DD step 22812499 load imb.: force 17.0% Step Time Lambda 22812500 456250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18073e+03 1.19653e+04 2.70113e+01 6.58939e+01 -9.16321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48512e+04 -1.51516e+04 -1.26396e+05 3.13191e+04 -9.50769e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 -5.39074e+01 1.89451e-04 DD step 22812999 load imb.: force 19.5% Step Time Lambda 22813000 456260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09087e+03 1.22578e+04 2.41942e+01 5.43914e+01 -9.14322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49876e+04 -1.52231e+04 -1.26216e+05 3.12848e+04 -9.49308e+04 Temperature Pressure (bar) Constr. rmsd 2.99254e+02 -7.85564e+01 1.82517e-04 DD step 22813499 load imb.: force 19.5% Step Time Lambda 22813500 456270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16484e+03 1.21106e+04 3.06782e+01 5.01093e+01 -9.17281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44520e+04 -1.53237e+04 -1.26148e+05 3.15419e+04 -9.46057e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 3.94453e+01 1.94256e-04 DD step 22813999 load imb.: force 19.8% Step Time Lambda 22814000 456280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94378e+03 1.24474e+04 2.54383e+01 7.27516e+01 -9.07820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46593e+04 -1.54230e+04 -1.25375e+05 3.13314e+04 -9.40435e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -9.73214e+00 2.01841e-04 DD step 22814499 load imb.: force 19.5% Step Time Lambda 22814500 456290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15362e+03 1.23917e+04 2.19858e+01 8.04157e+01 -9.10290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51663e+04 -1.53030e+04 -1.25851e+05 3.14763e+04 -9.43743e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 4.72127e+01 1.98348e-04 DD step 22814999 load imb.: force 20.6% Step Time Lambda 22815000 456300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00031e+03 1.21692e+04 3.43145e+01 5.93060e+01 -9.02810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50856e+04 -1.51570e+04 -1.25260e+05 3.10028e+04 -9.42576e+04 Temperature Pressure (bar) Constr. rmsd 2.96557e+02 6.12654e+01 2.03577e-04 DD step 22815499 load imb.: force 18.5% Step Time Lambda 22815500 456310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96070e+03 1.24876e+04 3.02511e+01 7.55213e+01 -9.15404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47386e+04 -1.52106e+04 -1.25936e+05 3.13046e+04 -9.46310e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 -1.67975e+00 1.99446e-04 DD step 22815999 load imb.: force 18.4% Step Time Lambda 22816000 456320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88005e+03 1.25485e+04 3.44962e+01 4.43024e+01 -9.13986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52916e+04 -1.53553e+04 -1.26538e+05 3.16328e+04 -9.49055e+04 Temperature Pressure (bar) Constr. rmsd 3.02583e+02 -3.56136e+00 1.91173e-04 DD step 22816499 load imb.: force 19.2% Step Time Lambda 22816500 456330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99331e+03 1.24739e+04 4.38161e+01 6.62391e+01 -9.11093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50711e+04 -1.52174e+04 -1.25820e+05 3.11134e+04 -9.47071e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 -2.15084e+01 1.98629e-04 DD step 22816999 load imb.: force 17.5% Step Time Lambda 22817000 456340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12050e+03 1.23566e+04 4.24433e+01 5.69335e+01 -9.10500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45447e+04 -1.52189e+04 -1.25237e+05 3.14587e+04 -9.37784e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 -1.37032e+01 1.88849e-04 DD step 22817499 load imb.: force 18.8% Step Time Lambda 22817500 456350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95296e+03 1.24427e+04 3.87222e+01 5.04062e+01 -9.09943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50039e+04 -1.53151e+04 -1.25829e+05 3.16335e+04 -9.41951e+04 Temperature Pressure (bar) Constr. rmsd 3.02590e+02 -6.35817e+01 1.96318e-04 DD step 22817999 load imb.: force 18.3% Step Time Lambda 22818000 456360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02226e+03 1.22770e+04 3.06044e+01 6.97765e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45432e+04 -1.52713e+04 -1.25649e+05 3.09167e+04 -9.47320e+04 Temperature Pressure (bar) Constr. rmsd 2.95733e+02 2.46450e+01 1.94526e-04 DD step 22818499 load imb.: force 17.5% Step Time Lambda 22818500 456370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11008e+03 1.23211e+04 3.32437e+01 6.93486e+01 -9.16888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49710e+04 -1.53870e+04 -1.26513e+05 3.16571e+04 -9.48559e+04 Temperature Pressure (bar) Constr. rmsd 3.02816e+02 4.68104e+01 1.97487e-04 DD step 22818999 load imb.: force 18.9% Step Time Lambda 22819000 456380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08581e+03 1.25580e+04 3.46041e+01 4.47804e+01 -9.15340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41799e+04 -1.54564e+04 -1.25447e+05 3.13545e+04 -9.40926e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 -1.49091e+01 1.90854e-04 DD step 22819499 load imb.: force 21.6% Step Time Lambda 22819500 456390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11425e+03 1.23419e+04 2.85765e+01 6.81593e+01 -9.10439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49422e+04 -1.53429e+04 -1.25776e+05 3.16340e+04 -9.41419e+04 Temperature Pressure (bar) Constr. rmsd 3.02595e+02 -2.01482e+01 2.06960e-04 DD step 22819999 load imb.: force 18.6% Step Time Lambda 22820000 456400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97673e+03 1.22335e+04 3.42848e+01 7.14659e+01 -9.09385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47455e+04 -1.53092e+04 -1.25677e+05 3.13615e+04 -9.43157e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 1.05088e+02 1.81938e-04 DD step 22820499 load imb.: force 17.8% Step Time Lambda 22820500 456410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37787e+03 1.22763e+04 2.68243e+01 8.68909e+01 -9.09827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49121e+04 -1.53519e+04 -1.25479e+05 3.13793e+04 -9.40996e+04 Temperature Pressure (bar) Constr. rmsd 3.00158e+02 -1.57773e+00 1.91513e-04 DD step 22820999 load imb.: force 19.5% Step Time Lambda 22821000 456420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00500e+03 1.22353e+04 2.44905e+01 5.15950e+01 -9.15642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43030e+04 -1.52556e+04 -1.25806e+05 3.09405e+04 -9.48659e+04 Temperature Pressure (bar) Constr. rmsd 2.95961e+02 -1.73760e+01 1.92074e-04 DD step 22821499 load imb.: force 17.6% Step Time Lambda 22821500 456430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94699e+03 1.22492e+04 2.89638e+01 6.49940e+01 -9.09501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48461e+04 -1.52147e+04 -1.25721e+05 3.16150e+04 -9.41057e+04 Temperature Pressure (bar) Constr. rmsd 3.02413e+02 7.75510e+00 1.95010e-04 DD step 22821999 load imb.: force 17.2% Step Time Lambda 22822000 456440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95534e+03 1.21682e+04 2.64210e+01 4.75751e+01 -9.12239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48568e+04 -1.53179e+04 -1.26201e+05 3.14380e+04 -9.47630e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 -2.26894e+01 2.05296e-04 DD step 22822499 load imb.: force 18.6% Step Time Lambda 22822500 456450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83982e+03 1.23026e+04 3.97534e+01 8.88482e+01 -9.08110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45334e+04 -1.52413e+04 -1.25315e+05 3.16479e+04 -9.36668e+04 Temperature Pressure (bar) Constr. rmsd 3.02728e+02 6.73035e+01 1.99034e-04 DD step 22822999 load imb.: force 17.3% Step Time Lambda 22823000 456460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87032e+03 1.22428e+04 2.38078e+01 6.05958e+01 -9.10936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45576e+04 -1.51780e+04 -1.25632e+05 3.16245e+04 -9.40073e+04 Temperature Pressure (bar) Constr. rmsd 3.02503e+02 -8.21523e+01 2.00034e-04 DD step 22823499 load imb.: force 25.2% Step Time Lambda 22823500 456470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00588e+03 1.20598e+04 2.91475e+01 5.49800e+01 -9.10363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42279e+04 -1.51460e+04 -1.25260e+05 3.10259e+04 -9.42345e+04 Temperature Pressure (bar) Constr. rmsd 2.96778e+02 -5.64664e+00 1.87259e-04 DD step 22823999 load imb.: force 18.8% Step Time Lambda 22824000 456480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03320e+03 1.23737e+04 1.67225e+01 5.11180e+01 -9.09440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43398e+04 -1.54140e+04 -1.25223e+05 3.12724e+04 -9.39507e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 -1.18416e+02 1.88065e-04 DD step 22824499 load imb.: force 17.5% Step Time Lambda 22824500 456490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06410e+03 1.21615e+04 3.67700e+01 6.15238e+01 -9.10932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39141e+04 -1.52127e+04 -1.24896e+05 3.13663e+04 -9.35297e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 -9.31889e-01 2.01987e-04 DD step 22824999 load imb.: force 21.2% Step Time Lambda 22825000 456500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01021e+03 1.25155e+04 1.10328e+01 6.66327e+01 -9.14947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53673e+04 -1.53571e+04 -1.26616e+05 3.17558e+04 -9.48598e+04 Temperature Pressure (bar) Constr. rmsd 3.03760e+02 -1.12141e+02 1.89387e-04 DD step 22825499 load imb.: force 19.5% Step Time Lambda 22825500 456510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10794e+03 1.23914e+04 2.19039e+01 5.98756e+01 -9.13890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49559e+04 -1.53318e+04 -1.26095e+05 3.16662e+04 -9.44293e+04 Temperature Pressure (bar) Constr. rmsd 3.02903e+02 -3.53510e+01 1.96135e-04 DD step 22825999 load imb.: force 17.9% Step Time Lambda 22826000 456520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96887e+03 1.22035e+04 1.92724e+01 6.65536e+01 -9.08897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46513e+04 -1.51347e+04 -1.25418e+05 3.13559e+04 -9.40616e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 3.51151e+01 2.05254e-04 DD step 22826499 load imb.: force 18.8% Step Time Lambda 22826500 456530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93997e+03 1.23101e+04 4.93793e+01 5.89286e+01 -9.05174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47399e+04 -1.51498e+04 -1.25049e+05 3.14586e+04 -9.35903e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 4.90072e+01 1.88377e-04 DD step 22826999 load imb.: force 19.7% Step Time Lambda 22827000 456540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10460e+03 1.21806e+04 1.99992e+01 7.07357e+01 -9.14618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52541e+04 -1.52131e+04 -1.26553e+05 3.19178e+04 -9.46353e+04 Temperature Pressure (bar) Constr. rmsd 3.05309e+02 1.05075e+02 1.91256e-04 DD step 22827499 load imb.: force 21.0% Step Time Lambda 22827500 456550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09561e+03 1.21182e+04 2.27830e+01 5.86126e+01 -9.09453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46663e+04 -1.51558e+04 -1.25472e+05 3.12386e+04 -9.42336e+04 Temperature Pressure (bar) Constr. rmsd 2.98812e+02 -4.22647e+01 1.91387e-04 DD step 22827999 load imb.: force 22.8% Step Time Lambda 22828000 456560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10639e+03 1.22574e+04 6.66620e+01 7.51053e+01 -9.12916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44529e+04 -1.51806e+04 -1.25420e+05 3.12458e+04 -9.41739e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 -1.00111e+01 1.90393e-04 DD step 22828499 load imb.: force 22.9% Step Time Lambda 22828500 456570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10940e+03 1.25431e+04 4.34860e+01 4.22375e+01 -9.13701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51115e+04 -1.53473e+04 -1.26091e+05 3.19966e+04 -9.40940e+04 Temperature Pressure (bar) Constr. rmsd 3.06063e+02 3.42081e+01 2.07603e-04 DD step 22828999 load imb.: force 21.4% Step Time Lambda 22829000 456580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03178e+03 1.22628e+04 4.86767e+01 8.43483e+01 -9.08764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49555e+04 -1.54341e+04 -1.25838e+05 3.13842e+04 -9.44542e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 2.00822e+01 1.92954e-04 DD step 22829499 load imb.: force 18.6% Step Time Lambda 22829500 456590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97273e+03 1.20854e+04 4.03968e+01 7.06560e+01 -9.09895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42923e+04 -1.51417e+04 -1.25254e+05 3.12587e+04 -9.39955e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 -5.35228e+01 1.94545e-04 DD step 22829999 load imb.: force 17.9% Step Time Lambda 22830000 456600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00050e+03 1.21404e+04 2.04689e+01 5.11024e+01 -9.12802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50957e+04 -1.51522e+04 -1.26316e+05 3.14442e+04 -9.48715e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 -4.69889e+01 1.85657e-04 DD step 22830499 load imb.: force 18.2% Step Time Lambda 22830500 456610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21690e+03 1.24209e+04 3.11354e+01 5.42249e+01 -9.13077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49866e+04 -1.53722e+04 -1.25943e+05 3.18719e+04 -9.40715e+04 Temperature Pressure (bar) Constr. rmsd 3.04870e+02 -6.23851e+01 1.99454e-04 DD step 22830999 load imb.: force 19.0% Step Time Lambda 22831000 456620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12040e+03 1.22388e+04 2.54606e+01 7.38167e+01 -9.14104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49101e+04 -1.52384e+04 -1.26100e+05 3.10944e+04 -9.50061e+04 Temperature Pressure (bar) Constr. rmsd 2.97433e+02 -7.13092e+01 1.83971e-04 DD step 22831499 load imb.: force 20.1% Step Time Lambda 22831500 456630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01237e+03 1.21831e+04 2.72781e+01 5.03299e+01 -9.12881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44082e+04 -1.51530e+04 -1.25576e+05 3.14863e+04 -9.40899e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 5.45378e+01 1.88580e-04 DD step 22831999 load imb.: force 20.9% Step Time Lambda 22832000 456640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02895e+03 1.23124e+04 3.39967e+01 6.14471e+01 -9.08705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53514e+04 -1.53106e+04 -1.26096e+05 3.14543e+04 -9.46415e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 1.87703e+00 2.14312e-04 DD step 22832499 load imb.: force 20.8% Step Time Lambda 22832500 456650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08269e+03 1.23861e+04 2.84530e+01 8.80217e+01 -9.11692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42733e+04 -1.53249e+04 -1.25182e+05 3.14472e+04 -9.37350e+04 Temperature Pressure (bar) Constr. rmsd 3.00807e+02 -2.88881e+01 1.96484e-04 DD step 22832999 load imb.: force 18.3% Step Time Lambda 22833000 456660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93234e+03 1.24274e+04 1.71354e+01 6.42283e+01 -9.09698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47573e+04 -1.53907e+04 -1.25677e+05 3.15943e+04 -9.40825e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 -3.52301e+01 1.97695e-04 DD step 22833499 load imb.: force 18.1% Step Time Lambda 22833500 456670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11519e+03 1.22170e+04 2.88430e+01 8.54438e+01 -9.09679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52171e+04 -1.52680e+04 -1.26006e+05 3.12848e+04 -9.47217e+04 Temperature Pressure (bar) Constr. rmsd 2.99254e+02 -5.06438e+01 1.92719e-04 DD step 22833999 load imb.: force 19.8% Step Time Lambda 22834000 456680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08363e+03 1.23105e+04 3.33760e+01 3.56781e+01 -9.11741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48801e+04 -1.53694e+04 -1.25960e+05 3.12574e+04 -9.47029e+04 Temperature Pressure (bar) Constr. rmsd 2.98992e+02 5.96086e+01 1.92430e-04 DD step 22834499 load imb.: force 19.4% Step Time Lambda 22834500 456690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02362e+03 1.22516e+04 3.50645e+01 7.08782e+01 -9.11736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47196e+04 -1.52371e+04 -1.25749e+05 3.12911e+04 -9.44580e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 7.39336e+00 1.99077e-04 DD step 22834999 load imb.: force 18.1% Step Time Lambda 22835000 456700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05929e+03 1.23667e+04 3.71947e+01 5.95012e+01 -9.13807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51590e+04 -1.53872e+04 -1.26404e+05 3.19691e+04 -9.44350e+04 Temperature Pressure (bar) Constr. rmsd 3.05800e+02 6.51029e+00 1.97041e-04 DD step 22835499 load imb.: force 18.6% Step Time Lambda 22835500 456710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13107e+03 1.20525e+04 2.16962e+01 7.45231e+01 -9.18811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43157e+04 -1.51410e+04 -1.26058e+05 3.14086e+04 -9.46496e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 -7.49894e+00 1.96823e-04 DD step 22835999 load imb.: force 18.6% Step Time Lambda 22836000 456720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11417e+03 1.23926e+04 5.24451e+01 6.34863e+01 -9.14564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56711e+04 -1.53927e+04 -1.26897e+05 3.08619e+04 -9.60356e+04 Temperature Pressure (bar) Constr. rmsd 2.95209e+02 1.15493e+01 1.95814e-04 DD step 22836499 load imb.: force 18.9% Step Time Lambda 22836500 456730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99858e+03 1.23502e+04 4.37255e+01 4.46695e+01 -9.15542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44866e+04 -1.52073e+04 -1.25811e+05 3.15627e+04 -9.42481e+04 Temperature Pressure (bar) Constr. rmsd 3.01913e+02 -5.91836e+01 1.90651e-04 DD step 22836999 load imb.: force 20.6% Step Time Lambda 22837000 456740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12890e+03 1.21451e+04 2.86971e+01 7.59401e+01 -9.14388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42012e+04 -1.51919e+04 -1.25453e+05 3.11801e+04 -9.42731e+04 Temperature Pressure (bar) Constr. rmsd 2.98253e+02 -6.18322e+01 1.98124e-04 DD step 22837499 load imb.: force 19.2% Step Time Lambda 22837500 456750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89794e+03 1.21689e+04 4.68808e+01 8.16578e+01 -9.14278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46045e+04 -1.53755e+04 -1.26212e+05 3.14181e+04 -9.47943e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 6.79909e+01 1.97197e-04 DD step 22837999 load imb.: force 16.7% Step Time Lambda 22838000 456760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14473e+03 1.23646e+04 2.51756e+01 6.55788e+01 -9.12114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44958e+04 -1.54038e+04 -1.25511e+05 3.15610e+04 -9.39498e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 7.89546e+01 2.05479e-04 DD step 22838499 load imb.: force 16.7% Step Time Lambda 22838500 456770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01352e+03 1.23192e+04 4.89346e+01 7.85905e+01 -9.12029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50378e+04 -1.52236e+04 -1.26004e+05 3.13509e+04 -9.46533e+04 Temperature Pressure (bar) Constr. rmsd 2.99887e+02 2.69199e+01 1.98103e-04 DD step 22838999 load imb.: force 20.4% Step Time Lambda 22839000 456780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26168e+03 1.21502e+04 3.44752e+01 7.95435e+01 -9.09922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43459e+04 -1.51897e+04 -1.25002e+05 3.13649e+04 -9.36370e+04 Temperature Pressure (bar) Constr. rmsd 3.00020e+02 -6.31610e+01 1.98609e-04 DD step 22839499 load imb.: force 20.5% Step Time Lambda 22839500 456790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14978e+03 1.22519e+04 2.36290e+01 5.40075e+01 -9.18408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42165e+04 -1.52781e+04 -1.25856e+05 3.11190e+04 -9.47371e+04 Temperature Pressure (bar) Constr. rmsd 2.97668e+02 9.10127e+00 1.84637e-04 DD step 22839999 load imb.: force 23.4% Step Time Lambda 22840000 456800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33058e+03 1.20517e+04 3.04938e+01 5.07501e+01 -9.12671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43668e+04 -1.50958e+04 -1.25266e+05 3.15311e+04 -9.37351e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 8.41575e+01 1.87729e-04 DD step 22840499 load imb.: force 17.7% Step Time Lambda 22840500 456810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03235e+03 1.22420e+04 2.10855e+01 5.14876e+01 -9.10665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44235e+04 -1.50595e+04 -1.25203e+05 3.12428e+04 -9.39598e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 3.04563e+01 2.04278e-04 DD step 22840999 load imb.: force 17.5% Step Time Lambda 22841000 456820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05807e+03 1.23864e+04 3.73666e+01 7.58026e+01 -9.07702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51479e+04 -1.54858e+04 -1.25846e+05 3.12355e+04 -9.46107e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 -2.14726e+01 1.98611e-04 DD step 22841499 load imb.: force 19.1% Step Time Lambda 22841500 456830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95921e+03 1.22522e+04 4.42396e+01 5.10970e+01 -9.15551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45091e+04 -1.51779e+04 -1.25935e+05 3.20082e+04 -9.39272e+04 Temperature Pressure (bar) Constr. rmsd 3.06174e+02 -1.32499e+01 2.01233e-04 DD step 22841999 load imb.: force 17.5% Step Time Lambda 22842000 456840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16382e+03 1.23116e+04 2.85423e+01 7.83146e+01 -9.10767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47706e+04 -1.52892e+04 -1.25554e+05 3.10924e+04 -9.44619e+04 Temperature Pressure (bar) Constr. rmsd 2.97414e+02 -2.90052e+01 1.86427e-04 DD step 22842499 load imb.: force 21.4% Step Time Lambda 22842500 456850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97659e+03 1.22568e+04 2.82956e+01 6.25145e+01 -9.11021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47709e+04 -1.51227e+04 -1.25672e+05 3.09323e+04 -9.47393e+04 Temperature Pressure (bar) Constr. rmsd 2.95883e+02 5.61942e+01 1.88068e-04 DD step 22842999 load imb.: force 18.2% Step Time Lambda 22843000 456860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10968e+03 1.22797e+04 2.87439e+01 6.20141e+01 -9.11498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48851e+04 -1.52993e+04 -1.25854e+05 3.11405e+04 -9.47135e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 -1.28626e+01 1.96944e-04 DD step 22843499 load imb.: force 19.4% Step Time Lambda 22843500 456870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18299e+03 1.22713e+04 4.33581e+01 6.45463e+01 -9.12366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50302e+04 -1.52687e+04 -1.25973e+05 3.13085e+04 -9.46648e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 2.77076e+01 1.93006e-04 DD step 22843999 load imb.: force 16.5% Step Time Lambda 22844000 456880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05670e+03 1.22655e+04 3.78985e+01 7.90399e+01 -9.13859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51877e+04 -1.53037e+04 -1.26438e+05 3.19653e+04 -9.44728e+04 Temperature Pressure (bar) Constr. rmsd 3.05764e+02 7.73355e+01 2.11545e-04 DD step 22844499 load imb.: force 17.1% Step Time Lambda 22844500 456890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06271e+03 1.22398e+04 2.45020e+01 5.81185e+01 -9.18941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43372e+04 -1.52189e+04 -1.26065e+05 3.09097e+04 -9.51554e+04 Temperature Pressure (bar) Constr. rmsd 2.95666e+02 -3.88929e+01 2.03988e-04 DD step 22844999 load imb.: force 21.1% Step Time Lambda 22845000 456900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04034e+03 1.22591e+04 3.64037e+01 4.17280e+01 -9.13272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47890e+04 -1.53473e+04 -1.26086e+05 3.13109e+04 -9.47750e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 -4.63699e+01 2.02044e-04 DD step 22845499 load imb.: force 20.3% Step Time Lambda 22845500 456910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97034e+03 1.23131e+04 2.55811e+01 4.03961e+01 -9.12240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44638e+04 -1.52470e+04 -1.25585e+05 3.16840e+04 -9.39014e+04 Temperature Pressure (bar) Constr. rmsd 3.03073e+02 -1.75153e+01 1.99117e-04 DD step 22845999 load imb.: force 21.4% Step Time Lambda 22846000 456920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17372e+03 1.22176e+04 3.61533e+01 6.51934e+01 -9.12380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49218e+04 -1.51521e+04 -1.25819e+05 3.16178e+04 -9.42014e+04 Temperature Pressure (bar) Constr. rmsd 3.02440e+02 -7.43884e+00 1.97390e-04 DD step 22846499 load imb.: force 18.8% Step Time Lambda 22846500 456930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16638e+03 1.22951e+04 2.23328e+01 7.07540e+01 -9.09035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47150e+04 -1.53065e+04 -1.25370e+05 3.12158e+04 -9.41546e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 4.34389e+01 2.01433e-04 DD step 22846999 load imb.: force 17.7% Step Time Lambda 22847000 456940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15729e+03 1.22458e+04 4.09018e+01 7.84531e+01 -9.12518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52663e+04 -1.53061e+04 -1.26302e+05 3.13577e+04 -9.49441e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 3.30355e+01 2.02813e-04 DD step 22847499 load imb.: force 18.9% Step Time Lambda 22847500 456950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20342e+03 1.21927e+04 3.84459e+01 5.93441e+01 -9.14640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41821e+04 -1.53113e+04 -1.25463e+05 3.13662e+04 -9.40972e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 4.59780e+01 1.95827e-04 DD step 22847999 load imb.: force 16.7% Step Time Lambda 22848000 456960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98255e+03 1.22257e+04 3.65360e+01 7.45272e+01 -9.06490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45633e+04 -1.52734e+04 -1.25166e+05 3.07315e+04 -9.44349e+04 Temperature Pressure (bar) Constr. rmsd 2.93961e+02 -9.66421e+01 1.96005e-04 DD step 22848499 load imb.: force 20.0% Step Time Lambda 22848500 456970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11589e+03 1.23454e+04 3.11222e+01 5.60613e+01 -9.06660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50316e+04 -1.52558e+04 -1.25405e+05 3.13314e+04 -9.40735e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -3.99504e+01 2.11637e-04 DD step 22848999 load imb.: force 17.6% Step Time Lambda 22849000 456980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17732e+03 1.23904e+04 2.55609e+01 4.75875e+01 -9.17785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50343e+04 -1.53044e+04 -1.26476e+05 3.12039e+04 -9.52724e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 3.10886e+01 2.06098e-04 DD step 22849499 load imb.: force 20.8% Step Time Lambda 22849500 456990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23623e+03 1.23882e+04 2.29906e+01 6.98064e+01 -9.13580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54381e+04 -1.53336e+04 -1.26412e+05 3.18496e+04 -9.45628e+04 Temperature Pressure (bar) Constr. rmsd 3.04657e+02 -5.35062e+01 2.07389e-04 DD step 22849999 load imb.: force 18.2% Step Time Lambda 22850000 457000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16060e+03 1.23382e+04 2.66501e+01 5.86074e+01 -9.13021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55314e+04 -1.53157e+04 -1.26565e+05 3.16662e+04 -9.48989e+04 Temperature Pressure (bar) Constr. rmsd 3.02903e+02 -5.41195e+01 2.05109e-04 DD step 22850499 load imb.: force 16.9% Step Time Lambda 22850500 457010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99023e+03 1.22863e+04 4.06473e+01 5.15358e+01 -9.13746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44539e+04 -1.52164e+04 -1.25676e+05 3.21372e+04 -9.35389e+04 Temperature Pressure (bar) Constr. rmsd 3.07408e+02 5.55939e-01 2.04556e-04 DD step 22850999 load imb.: force 19.4% Step Time Lambda 22851000 457020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15615e+03 1.21891e+04 2.75497e+01 5.18681e+01 -9.12981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48040e+04 -1.53158e+04 -1.25993e+05 3.08561e+04 -9.51371e+04 Temperature Pressure (bar) Constr. rmsd 2.95154e+02 3.73066e+01 1.96860e-04 DD step 22851499 load imb.: force 20.2% Step Time Lambda 22851500 457030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98783e+03 1.20821e+04 3.52550e+01 6.44262e+01 -9.13857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42939e+04 -1.51708e+04 -1.25681e+05 3.10673e+04 -9.46135e+04 Temperature Pressure (bar) Constr. rmsd 2.97174e+02 -1.67669e+01 1.89647e-04 DD step 22851999 load imb.: force 18.3% Step Time Lambda 22852000 457040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01350e+03 1.23327e+04 3.29563e+01 5.58123e+01 -9.10906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47895e+04 -1.53551e+04 -1.25800e+05 3.13983e+04 -9.44019e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 7.56094e+00 1.91377e-04 DD step 22852499 load imb.: force 17.6% Step Time Lambda 22852500 457050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02429e+03 1.22140e+04 1.88367e+01 5.64291e+01 -9.11364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45138e+04 -1.52264e+04 -1.25563e+05 3.17903e+04 -9.37727e+04 Temperature Pressure (bar) Constr. rmsd 3.04089e+02 3.08657e+01 2.01524e-04 DD step 22852999 load imb.: force 22.3% Step Time Lambda 22853000 457060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24711e+03 1.22240e+04 3.03448e+01 7.29811e+01 -9.14204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50159e+04 -1.53228e+04 -1.26185e+05 3.15830e+04 -9.46017e+04 Temperature Pressure (bar) Constr. rmsd 3.02107e+02 5.02993e+01 2.10966e-04 DD step 22853499 load imb.: force 20.0% Step Time Lambda 22853500 457070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18373e+03 1.20918e+04 2.36596e+01 5.48970e+01 -9.12656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45029e+04 -1.52272e+04 -1.25642e+05 3.14239e+04 -9.42178e+04 Temperature Pressure (bar) Constr. rmsd 3.00585e+02 -1.82925e+01 1.99023e-04 DD step 22853999 load imb.: force 17.3% Step Time Lambda 22854000 457080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22223e+03 1.24171e+04 2.23966e+01 5.73786e+01 -9.13621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48825e+04 -1.53921e+04 -1.25918e+05 3.14662e+04 -9.44515e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 5.11857e+01 1.92484e-04 DD step 22854499 load imb.: force 17.2% Step Time Lambda 22854500 457090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12633e+03 1.22485e+04 2.54804e+01 6.89480e+01 -9.11263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48460e+04 -1.51153e+04 -1.25618e+05 3.12867e+04 -9.43315e+04 Temperature Pressure (bar) Constr. rmsd 2.99273e+02 9.14587e-01 2.04443e-04 DD step 22854999 load imb.: force 17.9% Step Time Lambda 22855000 457100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04592e+03 1.21950e+04 2.68014e+01 3.76110e+01 -9.11911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45139e+04 -1.52776e+04 -1.25677e+05 3.17348e+04 -9.39424e+04 Temperature Pressure (bar) Constr. rmsd 3.03559e+02 -3.83867e+01 1.95785e-04 DD step 22855499 load imb.: force 18.5% Step Time Lambda 22855500 457110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16735e+03 1.23590e+04 3.71479e+01 5.98407e+01 -9.15166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46510e+04 -1.53051e+04 -1.25849e+05 3.16077e+04 -9.42417e+04 Temperature Pressure (bar) Constr. rmsd 3.02343e+02 7.99838e+00 2.01028e-04 DD step 22855999 load imb.: force 18.2% Step Time Lambda 22856000 457120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13091e+03 1.23255e+04 4.47089e+01 8.17484e+01 -9.11567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52395e+04 -1.54091e+04 -1.26222e+05 3.12620e+04 -9.49603e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 2.03790e+01 1.94017e-04 DD step 22856499 load imb.: force 17.8% Step Time Lambda 22856500 457130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22823e+03 1.20548e+04 2.54450e+01 6.85076e+01 -9.12671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.51464e+04 -1.25672e+05 3.12385e+04 -9.44336e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 -1.29879e+01 1.88767e-04 DD step 22856999 load imb.: force 20.9% Step Time Lambda 22857000 457140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10766e+03 1.22445e+04 2.47307e+01 5.51131e+01 -9.16208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45817e+04 -1.52476e+04 -1.26018e+05 3.12792e+04 -9.47389e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 -2.66489e+01 2.09534e-04 DD step 22857499 load imb.: force 17.7% Step Time Lambda 22857500 457150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46783e+03 1.22908e+04 3.64696e+01 6.31385e+01 -9.10197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48370e+04 -1.53178e+04 -1.25316e+05 3.14918e+04 -9.38244e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 2.82765e+01 1.94161e-04 DD step 22857999 load imb.: force 17.0% Step Time Lambda 22858000 457160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18867e+03 1.22628e+04 3.18644e+01 4.35950e+01 -9.13870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39470e+04 -1.52806e+04 -1.25088e+05 3.11252e+04 -9.39625e+04 Temperature Pressure (bar) Constr. rmsd 2.97728e+02 -7.67101e+01 1.95082e-04 DD step 22858499 load imb.: force 24.3% Step Time Lambda 22858500 457170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99542e+03 1.20434e+04 1.65395e+01 6.08856e+01 -9.07122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48493e+04 -1.52915e+04 -1.25737e+05 3.14559e+04 -9.42809e+04 Temperature Pressure (bar) Constr. rmsd 3.00891e+02 -2.44137e+00 1.89437e-04 DD step 22858999 load imb.: force 19.8% Step Time Lambda 22859000 457180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03916e+03 1.24194e+04 5.05787e+01 6.73776e+01 -9.12813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49417e+04 -1.53170e+04 -1.25964e+05 3.06746e+04 -9.52889e+04 Temperature Pressure (bar) Constr. rmsd 2.93418e+02 6.10122e+01 2.05781e-04 DD step 22859499 load imb.: force 17.3% Step Time Lambda 22859500 457190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17939e+03 1.23344e+04 2.91905e+01 6.54538e+01 -9.11799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50600e+04 -1.52945e+04 -1.25926e+05 3.09914e+04 -9.49346e+04 Temperature Pressure (bar) Constr. rmsd 2.96448e+02 -4.78452e+01 2.00160e-04 DD step 22859999 load imb.: force 18.4% Step Time Lambda 22860000 457200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23208e+03 1.24558e+04 3.14684e+01 5.85343e+01 -9.10177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51729e+04 -1.52910e+04 -1.25704e+05 3.12515e+04 -9.44522e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 -4.13401e+00 1.92820e-04 DD step 22860499 load imb.: force 17.7% Step Time Lambda 22860500 457210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18909e+03 1.21136e+04 3.55404e+01 5.23217e+01 -9.12465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40156e+04 -1.50665e+04 -1.24938e+05 3.13860e+04 -9.35519e+04 Temperature Pressure (bar) Constr. rmsd 3.00222e+02 2.83425e+01 1.92143e-04 DD step 22860999 load imb.: force 20.4% Step Time Lambda 22861000 457220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93969e+03 1.22631e+04 2.72458e+01 5.34648e+01 -9.10828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42717e+04 -1.53265e+04 -1.25398e+05 3.17592e+04 -9.36383e+04 Temperature Pressure (bar) Constr. rmsd 3.03793e+02 -3.73091e+01 1.91720e-04 DD step 22861499 load imb.: force 20.2% Step Time Lambda 22861500 457230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15479e+03 1.22114e+04 3.33605e+01 4.87007e+01 -9.16939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43446e+04 -1.53664e+04 -1.25957e+05 3.11172e+04 -9.48394e+04 Temperature Pressure (bar) Constr. rmsd 2.97651e+02 -7.70002e+00 1.89509e-04 DD step 22861999 load imb.: force 18.2% Step Time Lambda 22862000 457240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04033e+03 1.23745e+04 3.52269e+01 5.29614e+01 -9.13332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49439e+04 -1.53271e+04 -1.26101e+05 3.19846e+04 -9.41167e+04 Temperature Pressure (bar) Constr. rmsd 3.05948e+02 2.23334e+01 1.96368e-04 DD step 22862499 load imb.: force 17.4% Step Time Lambda 22862500 457250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19462e+03 1.20808e+04 2.01948e+01 4.98125e+01 -9.12270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47417e+04 -1.52244e+04 -1.25848e+05 3.11754e+04 -9.46723e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 3.18645e+00 1.93890e-04 DD step 22862999 load imb.: force 18.1% Step Time Lambda 22863000 457260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10336e+03 1.23455e+04 2.73050e+01 5.57067e+01 -9.13576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44360e+04 -1.53226e+04 -1.25584e+05 3.15915e+04 -9.39929e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 -4.43640e+01 1.90558e-04 DD step 22863499 load imb.: force 16.6% Step Time Lambda 22863500 457270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02236e+03 1.22049e+04 1.80129e+01 6.88730e+01 -9.10732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45675e+04 -1.51457e+04 -1.25472e+05 3.10443e+04 -9.44279e+04 Temperature Pressure (bar) Constr. rmsd 2.96954e+02 3.87873e+01 1.88702e-04 DD step 22863999 load imb.: force 22.3% Step Time Lambda 22864000 457280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11110e+03 1.22599e+04 2.69722e+01 4.93892e+01 -9.10972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50686e+04 -1.53872e+04 -1.26106e+05 3.13658e+04 -9.47398e+04 Temperature Pressure (bar) Constr. rmsd 3.00029e+02 1.74433e+01 1.97152e-04 DD step 22864499 load imb.: force 19.5% Step Time Lambda 22864500 457290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05594e+03 1.24188e+04 3.42863e+01 6.37239e+01 -9.10025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48629e+04 -1.53482e+04 -1.25641e+05 3.14495e+04 -9.41914e+04 Temperature Pressure (bar) Constr. rmsd 3.00830e+02 -3.03874e+01 1.97014e-04 DD step 22864999 load imb.: force 20.6% Step Time Lambda 22865000 457300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04941e+03 1.22450e+04 2.49297e+01 4.64805e+01 -9.07234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44008e+04 -1.53213e+04 -1.25080e+05 3.07907e+04 -9.42889e+04 Temperature Pressure (bar) Constr. rmsd 2.94528e+02 1.61058e+01 1.92299e-04 DD step 22865499 load imb.: force 20.3% Step Time Lambda 22865500 457310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03525e+03 1.21262e+04 3.47644e+01 7.54416e+01 -9.10308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42854e+04 -1.52277e+04 -1.25272e+05 3.11341e+04 -9.41382e+04 Temperature Pressure (bar) Constr. rmsd 2.97813e+02 -4.93973e+01 1.96434e-04 DD step 22865999 load imb.: force 20.8% Step Time Lambda 22866000 457320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14311e+03 1.24840e+04 3.42399e+01 9.86525e+01 -9.10134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56070e+04 -1.54020e+04 -1.26262e+05 3.11549e+04 -9.51074e+04 Temperature Pressure (bar) Constr. rmsd 2.98012e+02 1.57171e+02 1.97389e-04 DD step 22866499 load imb.: force 17.8% Step Time Lambda 22866500 457330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08707e+03 1.21931e+04 3.45420e+01 8.90815e+01 -9.04510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54009e+04 -1.52718e+04 -1.25720e+05 3.15374e+04 -9.41826e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 3.42248e+01 1.98580e-04 DD step 22866999 load imb.: force 17.2% Step Time Lambda 22867000 457340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10745e+03 1.24495e+04 2.57871e+01 6.45391e+01 -9.09944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51032e+04 -1.54561e+04 -1.25906e+05 3.17786e+04 -9.41279e+04 Temperature Pressure (bar) Constr. rmsd 3.03977e+02 9.16184e+00 2.14258e-04 DD step 22867499 load imb.: force 19.3% Step Time Lambda 22867500 457350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15888e+03 1.23840e+04 3.34726e+01 6.26243e+01 -9.06039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52126e+04 -1.52446e+04 -1.25422e+05 3.11202e+04 -9.43019e+04 Temperature Pressure (bar) Constr. rmsd 2.97680e+02 6.64416e+01 1.88400e-04 DD step 22867999 load imb.: force 17.5% Step Time Lambda 22868000 457360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00575e+03 1.21169e+04 3.59402e+01 7.73421e+01 -9.10466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43043e+04 -1.51851e+04 -1.25300e+05 3.17259e+04 -9.35741e+04 Temperature Pressure (bar) Constr. rmsd 3.03473e+02 2.44586e+01 1.89067e-04 DD step 22868499 load imb.: force 19.1% Step Time Lambda 22868500 457370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17800e+03 1.21962e+04 3.00961e+01 8.15839e+01 -9.12637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49377e+04 -1.51854e+04 -1.25901e+05 3.21188e+04 -9.37821e+04 Temperature Pressure (bar) Constr. rmsd 3.07232e+02 3.68384e+01 2.01401e-04 DD step 22868999 load imb.: force 19.6% Step Time Lambda 22869000 457380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91135e+03 1.23089e+04 2.37250e+01 5.79481e+01 -9.14357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46070e+04 -1.51108e+04 -1.25852e+05 3.13049e+04 -9.45468e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 1.60785e+01 2.03827e-04 DD step 22869499 load imb.: force 19.8% Step Time Lambda 22869500 457390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01558e+03 1.22622e+04 2.01923e+01 5.91728e+01 -9.16507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46893e+04 -1.53052e+04 -1.26288e+05 3.08767e+04 -9.54114e+04 Temperature Pressure (bar) Constr. rmsd 2.95351e+02 -8.67904e+00 1.92558e-04 DD step 22869999 load imb.: force 17.1% Step Time Lambda 22870000 457400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04481e+03 1.23307e+04 3.70280e+01 5.19715e+01 -9.14101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44376e+04 -1.53669e+04 -1.25750e+05 3.11376e+04 -9.46126e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 4.82823e+01 1.95683e-04 DD step 22870499 load imb.: force 19.3% Step Time Lambda 22870500 457410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07490e+03 1.22885e+04 2.43663e+01 4.69188e+01 -9.11642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52211e+04 -1.54175e+04 -1.26368e+05 3.09924e+04 -9.53756e+04 Temperature Pressure (bar) Constr. rmsd 2.96458e+02 1.56928e+02 2.05632e-04 DD step 22870999 load imb.: force 20.5% Step Time Lambda 22871000 457420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13407e+03 1.22813e+04 3.98961e+01 4.40527e+01 -9.14340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44423e+04 -1.51863e+04 -1.25563e+05 3.13501e+04 -9.42133e+04 Temperature Pressure (bar) Constr. rmsd 2.99879e+02 2.07873e+01 2.01928e-04 DD step 22871499 load imb.: force 17.9% Step Time Lambda 22871500 457430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17833e+03 1.22125e+04 4.44455e+01 6.43423e+01 -9.17212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44868e+04 -1.52328e+04 -1.25941e+05 3.18433e+04 -9.40978e+04 Temperature Pressure (bar) Constr. rmsd 3.04597e+02 -6.38859e+01 1.93299e-04 DD step 22871999 load imb.: force 17.4% Step Time Lambda 22872000 457440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18297e+03 1.22720e+04 2.89936e+01 6.95570e+01 -9.16577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48716e+04 -1.53043e+04 -1.26280e+05 3.12852e+04 -9.49949e+04 Temperature Pressure (bar) Constr. rmsd 2.99258e+02 7.00184e+00 1.95080e-04 DD step 22872499 load imb.: force 20.7% Step Time Lambda 22872500 457450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90179e+03 1.22558e+04 3.66592e+01 5.61997e+01 -9.11686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46370e+04 -1.50728e+04 -1.25628e+05 3.11586e+04 -9.44694e+04 Temperature Pressure (bar) Constr. rmsd 2.98047e+02 -1.09917e+02 1.90084e-04 DD step 22872999 load imb.: force 20.3% Step Time Lambda 22873000 457460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23086e+03 1.24135e+04 2.38805e+01 6.76800e+01 -9.07801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53412e+04 -1.54519e+04 -1.25837e+05 3.17276e+04 -9.41098e+04 Temperature Pressure (bar) Constr. rmsd 3.03490e+02 4.14316e+01 1.96959e-04 DD step 22873499 load imb.: force 18.2% Step Time Lambda 22873500 457470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87233e+03 1.22191e+04 2.05987e+01 7.33297e+01 -9.06690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46067e+04 -1.51053e+04 -1.25196e+05 3.16960e+04 -9.34997e+04 Temperature Pressure (bar) Constr. rmsd 3.03187e+02 -1.21230e+01 2.09432e-04 DD step 22873999 load imb.: force 16.2% Step Time Lambda 22874000 457480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06970e+03 1.24039e+04 3.47785e+01 5.10692e+01 -9.11190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45077e+04 -1.53016e+04 -1.25369e+05 3.13212e+04 -9.40477e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 1.51337e+00 1.92341e-04 DD step 22874499 load imb.: force 19.6% Step Time Lambda 22874500 457490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05272e+03 1.23447e+04 3.18341e+01 6.78973e+01 -9.11406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52258e+04 -1.52925e+04 -1.26162e+05 3.15542e+04 -9.46075e+04 Temperature Pressure (bar) Constr. rmsd 3.01832e+02 -2.19268e+01 2.05491e-04 DD step 22874999 load imb.: force 18.3% Step Time Lambda 22875000 457500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00036e+03 1.24664e+04 2.65908e+01 5.76364e+01 -9.12116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48058e+04 -1.53997e+04 -1.25866e+05 3.15729e+04 -9.42932e+04 Temperature Pressure (bar) Constr. rmsd 3.02010e+02 8.14479e-01 1.91761e-04 DD step 22875499 load imb.: force 15.7% Step Time Lambda 22875500 457510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25595e+03 1.22942e+04 3.30625e+01 5.42207e+01 -9.08693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51372e+04 -1.54787e+04 -1.25848e+05 3.12867e+04 -9.45611e+04 Temperature Pressure (bar) Constr. rmsd 2.99273e+02 7.10234e+00 1.96365e-04 DD step 22875999 load imb.: force 19.2% Step Time Lambda 22876000 457520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08652e+03 1.23364e+04 3.23394e+01 6.79545e+01 -9.11612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40224e+04 -1.53468e+04 -1.25007e+05 3.15617e+04 -9.34455e+04 Temperature Pressure (bar) Constr. rmsd 3.01903e+02 -2.56747e+01 1.98322e-04 DD step 22876499 load imb.: force 21.6% Step Time Lambda 22876500 457530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14706e+03 1.24866e+04 3.07470e+01 7.15545e+01 -9.12721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53021e+04 -1.53587e+04 -1.26197e+05 3.15384e+04 -9.46586e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 1.30214e+00 2.14932e-04 DD step 22876999 load imb.: force 17.0% Step Time Lambda 22877000 457540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11151e+03 1.21064e+04 2.56991e+01 5.38180e+01 -9.10882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46253e+04 -1.52808e+04 -1.25697e+05 3.15662e+04 -9.41307e+04 Temperature Pressure (bar) Constr. rmsd 3.01946e+02 2.84476e+01 2.05324e-04 DD step 22877499 load imb.: force 20.8% Step Time Lambda 22877500 457550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19574e+03 1.23033e+04 3.80425e+01 6.34477e+01 -9.10998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48656e+04 -1.53058e+04 -1.25671e+05 3.13372e+04 -9.43335e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 -1.26448e+01 1.84275e-04 DD step 22877999 load imb.: force 19.1% Step Time Lambda 22878000 457560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11911e+03 1.23352e+04 2.11197e+01 6.16278e+01 -9.10370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50598e+04 -1.52947e+04 -1.25854e+05 3.11094e+04 -9.47450e+04 Temperature Pressure (bar) Constr. rmsd 2.97577e+02 -6.93907e-01 1.99361e-04 DD step 22878499 load imb.: force 18.1% Step Time Lambda 22878500 457570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14280e+03 1.20741e+04 1.41556e+01 3.86162e+01 -9.10786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49654e+04 -1.53480e+04 -1.26122e+05 3.14110e+04 -9.47113e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 4.35478e+01 1.88959e-04 DD step 22878999 load imb.: force 18.0% Step Time Lambda 22879000 457580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04731e+03 1.24060e+04 2.55674e+01 8.77107e+01 -9.12203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54564e+04 -1.53969e+04 -1.26507e+05 3.11828e+04 -9.53241e+04 Temperature Pressure (bar) Constr. rmsd 2.98279e+02 -8.12910e+01 1.85614e-04 DD step 22879499 load imb.: force 19.4% Step Time Lambda 22879500 457590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98108e+03 1.22235e+04 2.29908e+01 6.92831e+01 -9.12217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45985e+04 -1.51869e+04 -1.25710e+05 3.11880e+04 -9.45224e+04 Temperature Pressure (bar) Constr. rmsd 2.98328e+02 1.04520e+01 1.99302e-04 DD step 22879999 load imb.: force 21.5% Step Time Lambda 22880000 457600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03298e+03 1.22170e+04 2.05730e+01 6.19287e+01 -9.12188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45213e+04 -1.52208e+04 -1.25628e+05 3.15878e+04 -9.40406e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 9.51226e+00 2.00680e-04 DD step 22880499 load imb.: force 17.7% Step Time Lambda 22880500 457610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96279e+03 1.23174e+04 2.67236e+01 5.70536e+01 -9.12763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46574e+04 -1.51670e+04 -1.25737e+05 3.14572e+04 -9.42795e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 7.91067e+01 1.99348e-04 DD step 22880999 load imb.: force 17.8% Step Time Lambda 22881000 457620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14087e+03 1.23447e+04 2.41335e+01 8.43199e+01 -9.08339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46679e+04 -1.53368e+04 -1.25245e+05 3.13271e+04 -9.39175e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 5.01606e+00 1.88649e-04 DD step 22881499 load imb.: force 18.3% Step Time Lambda 22881500 457630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04566e+03 1.21017e+04 2.94439e+01 8.60947e+01 -9.15090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42791e+04 -1.51132e+04 -1.25638e+05 3.14259e+04 -9.42125e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 -6.96690e+01 1.90864e-04 DD step 22881999 load imb.: force 15.7% Step Time Lambda 22882000 457640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18674e+03 1.20287e+04 1.81756e+01 7.07131e+01 -9.15876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43070e+04 -1.52835e+04 -1.25874e+05 3.12976e+04 -9.45762e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 4.25179e+01 1.93758e-04 DD step 22882499 load imb.: force 20.2% Step Time Lambda 22882500 457650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08056e+03 1.25381e+04 1.76770e+01 6.94492e+01 -9.14286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56873e+04 -1.55528e+04 -1.26963e+05 3.11308e+04 -9.58321e+04 Temperature Pressure (bar) Constr. rmsd 2.97782e+02 7.30327e+00 1.89421e-04 DD step 22882999 load imb.: force 17.3% Step Time Lambda 22883000 457660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99886e+03 1.21880e+04 3.07887e+01 4.66594e+01 -9.12467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49373e+04 -1.51950e+04 -1.26115e+05 3.17490e+04 -9.43656e+04 Temperature Pressure (bar) Constr. rmsd 3.03695e+02 3.48346e+01 1.95289e-04 DD step 22883499 load imb.: force 18.7% Step Time Lambda 22883500 457670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76627e+03 1.21248e+04 3.06011e+01 6.06616e+01 -9.14811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40502e+04 -1.51227e+04 -1.25672e+05 3.13699e+04 -9.43018e+04 Temperature Pressure (bar) Constr. rmsd 3.00068e+02 -2.43399e+01 1.99868e-04 DD step 22883999 load imb.: force 17.8% Step Time Lambda 22884000 457680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90273e+03 1.22408e+04 3.90764e+01 8.51761e+01 -9.11599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42036e+04 -1.51273e+04 -1.25223e+05 3.14340e+04 -9.37891e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 9.09921e+01 2.01830e-04 DD step 22884499 load imb.: force 17.7% Step Time Lambda 22884500 457690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08400e+03 1.21889e+04 4.01592e+01 6.21694e+01 -9.06783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42709e+04 -1.51577e+04 -1.24732e+05 3.17799e+04 -9.29518e+04 Temperature Pressure (bar) Constr. rmsd 3.03990e+02 3.25137e+01 2.01610e-04 DD step 22884999 load imb.: force 16.2% Step Time Lambda 22885000 457700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10651e+03 1.22205e+04 2.48746e+01 6.40339e+01 -9.13660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50117e+04 -1.52519e+04 -1.26214e+05 3.13580e+04 -9.48557e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 3.13982e+01 1.90184e-04 DD step 22885499 load imb.: force 17.1% Step Time Lambda 22885500 457710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03482e+03 1.24316e+04 2.58043e+01 8.16141e+01 -9.09938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53045e+04 -1.54289e+04 -1.26153e+05 3.10735e+04 -9.50798e+04 Temperature Pressure (bar) Constr. rmsd 2.97234e+02 7.47991e+01 2.03942e-04 DD step 22885999 load imb.: force 17.2% Step Time Lambda 22886000 457720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87820e+03 1.21104e+04 2.80800e+01 6.44618e+01 -9.08987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44462e+04 -1.50015e+04 -1.25265e+05 3.18015e+04 -9.34637e+04 Temperature Pressure (bar) Constr. rmsd 3.04197e+02 2.06171e+00 1.95369e-04 DD step 22886499 load imb.: force 20.3% Step Time Lambda 22886500 457730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22645e+03 1.24969e+04 1.62978e+01 6.10863e+01 -9.12183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49524e+04 -1.53458e+04 -1.25716e+05 3.14448e+04 -9.42709e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 1.29155e+01 1.96977e-04 DD step 22886999 load imb.: force 18.9% Step Time Lambda 22887000 457740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09957e+03 1.20930e+04 1.77381e+01 6.50300e+01 -9.09189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49421e+04 -1.51205e+04 -1.25706e+05 3.15102e+04 -9.41960e+04 Temperature Pressure (bar) Constr. rmsd 3.01410e+02 -4.50901e+01 1.98122e-04 DD step 22887499 load imb.: force 19.0% Step Time Lambda 22887500 457750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85268e+03 1.23934e+04 3.29628e+01 8.19529e+01 -9.09519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52472e+04 -1.54110e+04 -1.26249e+05 3.12523e+04 -9.49967e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 -2.33531e+01 1.92392e-04 DD step 22887999 load imb.: force 20.9% Step Time Lambda 22888000 457760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11078e+03 1.24632e+04 3.86339e+01 5.92253e+01 -9.13532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51425e+04 -1.54237e+04 -1.26248e+05 3.14136e+04 -9.48339e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 -2.76486e+01 1.92274e-04 DD step 22888499 load imb.: force 18.6% Step Time Lambda 22888500 457770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05163e+03 1.25146e+04 2.49789e+01 6.71746e+01 -9.14170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53129e+04 -1.52363e+04 -1.26308e+05 3.13680e+04 -9.49398e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 4.15551e+01 2.06923e-04 DD step 22888999 load imb.: force 19.2% Step Time Lambda 22889000 457780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97019e+03 1.23296e+04 2.25873e+01 7.82343e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49550e+04 -1.51564e+04 -1.25930e+05 3.11908e+04 -9.47388e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 1.88238e+01 1.88401e-04 DD step 22889499 load imb.: force 17.9% Step Time Lambda 22889500 457790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12142e+03 1.21164e+04 2.47752e+01 5.77407e+01 -9.16576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44591e+04 -1.50517e+04 -1.25848e+05 3.11599e+04 -9.46883e+04 Temperature Pressure (bar) Constr. rmsd 2.98059e+02 -7.73306e+00 1.94594e-04 DD step 22889999 load imb.: force 16.7% Step Time Lambda 22890000 457800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06880e+03 1.21487e+04 2.29258e+01 4.71045e+01 -9.12564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47242e+04 -1.52936e+04 -1.25987e+05 3.12153e+04 -9.47714e+04 Temperature Pressure (bar) Constr. rmsd 2.98590e+02 -2.87216e+01 1.93711e-04 DD step 22890499 load imb.: force 16.8% Step Time Lambda 22890500 457810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00593e+03 1.21020e+04 3.09904e+01 7.25372e+01 -9.09091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48980e+04 -1.52097e+04 -1.25805e+05 3.15601e+04 -9.42453e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 8.13396e+01 2.00575e-04 DD step 22890999 load imb.: force 17.8% Step Time Lambda 22891000 457820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95634e+03 1.23938e+04 1.23156e+01 6.93915e+01 -9.12512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49354e+04 -1.52169e+04 -1.25972e+05 3.11653e+04 -9.48064e+04 Temperature Pressure (bar) Constr. rmsd 2.98111e+02 1.08031e+01 1.96132e-04 DD step 22891499 load imb.: force 19.6% Step Time Lambda 22891500 457830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07511e+03 1.22216e+04 3.21905e+01 6.32683e+01 -9.18421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45339e+04 -1.53542e+04 -1.26338e+05 3.17049e+04 -9.46331e+04 Temperature Pressure (bar) Constr. rmsd 3.03273e+02 -6.28195e+01 2.08717e-04 DD step 22891999 load imb.: force 16.0% Step Time Lambda 22892000 457840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18010e+03 1.22480e+04 2.56717e+01 6.93306e+01 -9.16453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44905e+04 -1.53453e+04 -1.25958e+05 3.12465e+04 -9.47115e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 -6.55942e+01 1.91083e-04 DD step 22892499 load imb.: force 20.3% Step Time Lambda 22892500 457850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18285e+03 1.21304e+04 3.20244e+01 6.73264e+01 -9.10000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43850e+04 -1.52792e+04 -1.25252e+05 3.15672e+04 -9.36845e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 -2.80236e+01 1.94716e-04 DD step 22892999 load imb.: force 16.3% Step Time Lambda 22893000 457860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90365e+03 1.23680e+04 2.92023e+01 5.83231e+01 -9.07969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51491e+04 -1.53089e+04 -1.25896e+05 3.18731e+04 -9.40226e+04 Temperature Pressure (bar) Constr. rmsd 3.04882e+02 5.09616e+01 2.14984e-04 DD step 22893499 load imb.: force 17.6% Step Time Lambda 22893500 457870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19585e+03 1.20699e+04 5.73203e+01 5.40220e+01 -9.08918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49720e+04 -1.53013e+04 -1.25788e+05 3.15656e+04 -9.42224e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 8.21439e+01 2.00682e-04 DD step 22893999 load imb.: force 17.8% Step Time Lambda 22894000 457880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91591e+03 1.21657e+04 2.85424e+01 6.07702e+01 -9.09840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43718e+04 -1.52167e+04 -1.25402e+05 3.20760e+04 -9.33255e+04 Temperature Pressure (bar) Constr. rmsd 3.06823e+02 9.56365e+01 2.03390e-04 DD step 22894499 load imb.: force 18.8% Step Time Lambda 22894500 457890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21873e+03 1.21860e+04 3.21150e+01 4.86027e+01 -9.04860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52492e+04 -1.54121e+04 -1.25662e+05 3.14757e+04 -9.41862e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 1.34535e+02 1.92502e-04 DD step 22894999 load imb.: force 18.4% Step Time Lambda 22895000 457900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00122e+03 1.22548e+04 2.42267e+01 6.64987e+01 -9.14496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46980e+04 -1.52887e+04 -1.26089e+05 3.13508e+04 -9.47386e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 -3.69414e+01 1.94455e-04 DD step 22895499 load imb.: force 18.0% Step Time Lambda 22895500 457910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09897e+03 1.21213e+04 2.40526e+01 4.60765e+01 -9.13709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54901e+04 -1.53474e+04 -1.26918e+05 3.15142e+04 -9.54038e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 -2.00254e+01 2.02034e-04 DD step 22895999 load imb.: force 18.4% Step Time Lambda 22896000 457920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05483e+03 1.24860e+04 3.48270e+01 4.13991e+01 -9.05347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53562e+04 -1.53846e+04 -1.25658e+05 3.13575e+04 -9.43009e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 -8.75897e+00 1.93628e-04 DD step 22896499 load imb.: force 18.1% Step Time Lambda 22896500 457930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04165e+03 1.23727e+04 2.55005e+01 6.32595e+01 -9.13465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49661e+04 -1.52459e+04 -1.26055e+05 3.17510e+04 -9.43042e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 7.07017e+01 1.87721e-04 DD step 22896999 load imb.: force 22.9% Step Time Lambda 22897000 457940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09456e+03 1.23313e+04 2.31810e+01 4.59152e+01 -9.12124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54182e+04 -1.52604e+04 -1.26396e+05 3.10624e+04 -9.53336e+04 Temperature Pressure (bar) Constr. rmsd 2.97127e+02 -5.53654e-01 1.84742e-04 DD step 22897499 load imb.: force 16.2% Step Time Lambda 22897500 457950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04621e+03 1.21921e+04 3.86283e+01 5.25036e+01 -9.11134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45934e+04 -1.52570e+04 -1.25634e+05 3.08989e+04 -9.47354e+04 Temperature Pressure (bar) Constr. rmsd 2.95563e+02 -3.66102e+01 1.88206e-04 DD step 22897999 load imb.: force 16.3% Step Time Lambda 22898000 457960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18489e+03 1.20884e+04 2.78173e+01 6.42302e+01 -9.14932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42691e+04 -1.51741e+04 -1.25571e+05 3.11948e+04 -9.43762e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 2.73634e+01 1.96109e-04 DD step 22898499 load imb.: force 19.4% Step Time Lambda 22898500 457970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94164e+03 1.21261e+04 1.61052e+01 5.72909e+01 -9.10641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49251e+04 -1.52396e+04 -1.26088e+05 3.16435e+04 -9.44442e+04 Temperature Pressure (bar) Constr. rmsd 3.02685e+02 -6.75523e-01 1.95571e-04 DD step 22898999 load imb.: force 19.0% Step Time Lambda 22899000 457980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92781e+03 1.22122e+04 2.46151e+01 5.85576e+01 -9.12102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47111e+04 -1.52113e+04 -1.25909e+05 3.15292e+04 -9.43802e+04 Temperature Pressure (bar) Constr. rmsd 3.01592e+02 3.63813e+01 2.03817e-04 DD step 22899499 load imb.: force 18.7% Step Time Lambda 22899500 457990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91931e+03 1.21477e+04 2.41700e+01 4.28712e+01 -9.12931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43112e+04 -1.52368e+04 -1.25707e+05 3.17677e+04 -9.39393e+04 Temperature Pressure (bar) Constr. rmsd 3.03874e+02 1.24223e+00 2.11676e-04 DD step 22899999 load imb.: force 18.6% Step Time Lambda 22900000 458000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18618e+03 1.20309e+04 1.81863e+01 6.62058e+01 -9.11511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48225e+04 -1.52183e+04 -1.25890e+05 3.12593e+04 -9.46311e+04 Temperature Pressure (bar) Constr. rmsd 2.99011e+02 1.99534e+01 1.98891e-04 DD step 22900499 load imb.: force 17.7% Step Time Lambda 22900500 458010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04364e+03 1.20256e+04 1.31691e+01 8.05022e+01 -9.10255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46447e+04 -1.51618e+04 -1.25669e+05 3.16558e+04 -9.40132e+04 Temperature Pressure (bar) Constr. rmsd 3.02803e+02 -5.55931e+01 1.96615e-04 DD step 22900999 load imb.: force 20.6% Step Time Lambda 22901000 458020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03902e+03 1.21100e+04 1.65527e+01 6.92772e+01 -9.10470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48987e+04 -1.52456e+04 -1.25956e+05 3.12740e+04 -9.46825e+04 Temperature Pressure (bar) Constr. rmsd 2.99151e+02 -1.17664e+01 1.84143e-04 DD step 22901499 load imb.: force 17.7% Step Time Lambda 22901500 458030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16079e+03 1.24323e+04 2.34006e+01 6.57705e+01 -9.12213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49764e+04 -1.53344e+04 -1.25850e+05 3.13694e+04 -9.44804e+04 Temperature Pressure (bar) Constr. rmsd 3.00064e+02 -8.14791e+00 1.94940e-04 DD step 22901999 load imb.: force 18.5% Step Time Lambda 22902000 458040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15249e+03 1.21022e+04 3.10314e+01 5.13024e+01 -9.07728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48722e+04 -1.53208e+04 -1.25629e+05 3.11283e+04 -9.45005e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 -5.94716e-01 1.94407e-04 DD step 22902499 load imb.: force 20.0% Step Time Lambda 22902500 458050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98168e+03 1.20780e+04 3.52425e+01 7.89459e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43523e+04 -1.51570e+04 -1.25552e+05 3.12336e+04 -9.43182e+04 Temperature Pressure (bar) Constr. rmsd 2.98764e+02 1.90478e+01 1.90776e-04 DD step 22902999 load imb.: force 18.6% Step Time Lambda 22903000 458060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08472e+03 1.22426e+04 3.13613e+01 8.96642e+01 -9.15358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48117e+04 -1.53782e+04 -1.26277e+05 3.13644e+04 -9.49128e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 -1.83209e+01 1.87763e-04 DD step 22903499 load imb.: force 19.0% Step Time Lambda 22903500 458070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08075e+03 1.20676e+04 3.32877e+01 5.57627e+01 -9.14991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47409e+04 -1.51612e+04 -1.26164e+05 3.11369e+04 -9.50269e+04 Temperature Pressure (bar) Constr. rmsd 2.97840e+02 -1.36618e+01 1.98145e-04 DD step 22903999 load imb.: force 19.8% Step Time Lambda 22904000 458080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27279e+03 1.22382e+04 3.39238e+01 6.08513e+01 -9.15887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38322e+04 -1.52674e+04 -1.25082e+05 3.12113e+04 -9.38711e+04 Temperature Pressure (bar) Constr. rmsd 2.98552e+02 -1.22473e-01 1.92342e-04 DD step 22904499 load imb.: force 19.4% Step Time Lambda 22904500 458090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14721e+03 1.21930e+04 1.62933e+01 5.39838e+01 -9.10325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48929e+04 -1.52682e+04 -1.25783e+05 3.14957e+04 -9.42874e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 -1.16196e+01 1.96084e-04 DD step 22904999 load imb.: force 21.1% Step Time Lambda 22905000 458100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89298e+03 1.21248e+04 2.55995e+01 5.75587e+01 -9.14644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43231e+04 -1.51657e+04 -1.25852e+05 3.09648e+04 -9.48874e+04 Temperature Pressure (bar) Constr. rmsd 2.96194e+02 -6.13626e+01 1.91067e-04 DD step 22905499 load imb.: force 17.4% Step Time Lambda 22905500 458110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32333e+03 1.22456e+04 2.99520e+01 8.74374e+01 -9.17520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46369e+04 -1.52523e+04 -1.25955e+05 3.08474e+04 -9.51075e+04 Temperature Pressure (bar) Constr. rmsd 2.95070e+02 4.26356e+01 1.96154e-04 DD step 22905999 load imb.: force 19.5% Step Time Lambda 22906000 458120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10254e+03 1.23968e+04 2.77874e+01 5.19667e+01 -9.17233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47843e+04 -1.53158e+04 -1.26244e+05 3.12845e+04 -9.49597e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 4.99022e+01 1.98973e-04 DD step 22906499 load imb.: force 19.1% Step Time Lambda 22906500 458130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10884e+03 1.22134e+04 1.75485e+01 5.25087e+01 -9.09141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50993e+04 -1.53003e+04 -1.25921e+05 3.19200e+04 -9.40015e+04 Temperature Pressure (bar) Constr. rmsd 3.05330e+02 -2.95291e+01 1.94993e-04 DD step 22906999 load imb.: force 18.8% Step Time Lambda 22907000 458140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09042e+03 1.26013e+04 4.87607e+01 8.06118e+01 -9.11619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51117e+04 -1.53677e+04 -1.25820e+05 3.18199e+04 -9.40003e+04 Temperature Pressure (bar) Constr. rmsd 3.04372e+02 5.58430e-01 1.92446e-04 DD step 22907499 load imb.: force 20.8% Step Time Lambda 22907500 458150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12558e+03 1.23149e+04 1.68521e+01 6.72619e+01 -9.10239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46419e+04 -1.52862e+04 -1.25427e+05 3.15680e+04 -9.38594e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 1.06506e+02 2.08442e-04 DD step 22907999 load imb.: force 18.2% Step Time Lambda 22908000 458160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04097e+03 1.23503e+04 2.37737e+01 5.70077e+01 -9.11265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44765e+04 -1.52185e+04 -1.25349e+05 3.10398e+04 -9.43095e+04 Temperature Pressure (bar) Constr. rmsd 2.96911e+02 3.94326e+01 1.96017e-04 DD step 22908499 load imb.: force 20.5% Step Time Lambda 22908500 458170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18880e+03 1.21871e+04 3.81968e+01 5.56977e+01 -9.11953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46629e+04 -1.51990e+04 -1.25587e+05 3.13280e+04 -9.42592e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 3.80615e+01 1.94218e-04 DD step 22908999 load imb.: force 19.6% Step Time Lambda 22909000 458180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08752e+03 1.22373e+04 2.70593e+01 6.46215e+01 -9.07543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50008e+04 -1.53154e+04 -1.25654e+05 3.14213e+04 -9.42326e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 1.42744e+02 2.00254e-04 DD step 22909499 load imb.: force 19.0% Step Time Lambda 22909500 458190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07191e+03 1.21661e+04 3.97154e+01 6.20037e+01 -9.05130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48894e+04 -1.53352e+04 -1.25398e+05 3.18732e+04 -9.35247e+04 Temperature Pressure (bar) Constr. rmsd 3.04883e+02 -1.83934e+01 1.96282e-04 DD step 22909999 load imb.: force 18.4% Step Time Lambda 22910000 458200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28529e+03 1.23734e+04 3.89978e+01 4.47380e+01 -9.11666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49292e+04 -1.54488e+04 -1.25802e+05 3.11849e+04 -9.46174e+04 Temperature Pressure (bar) Constr. rmsd 2.98299e+02 -2.94041e+01 1.96772e-04 DD step 22910499 load imb.: force 20.9% Step Time Lambda 22910500 458210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05783e+03 1.24396e+04 2.82236e+01 4.76684e+01 -9.05997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55595e+04 -1.52802e+04 -1.25866e+05 3.17404e+04 -9.41256e+04 Temperature Pressure (bar) Constr. rmsd 3.03613e+02 1.98358e+01 1.97295e-04 DD step 22910999 load imb.: force 20.6% Step Time Lambda 22911000 458220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09385e+03 1.24424e+04 2.52779e+01 5.82274e+01 -9.10833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52352e+04 -1.53953e+04 -1.26094e+05 3.13201e+04 -9.47739e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 -5.48573e+01 1.81308e-04 DD step 22911499 load imb.: force 18.6% Step Time Lambda 22911500 458230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12100e+03 1.25540e+04 3.61331e+01 6.95918e+01 -9.09440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50831e+04 -1.53393e+04 -1.25586e+05 3.12016e+04 -9.43840e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 6.98615e+01 1.92813e-04 DD step 22911999 load imb.: force 18.5% Step Time Lambda 22912000 458240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16418e+03 1.22121e+04 1.77876e+01 5.20596e+01 -9.07529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45078e+04 -1.52193e+04 -1.25034e+05 3.13519e+04 -9.36819e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 -2.55234e+01 2.05100e-04 DD step 22912499 load imb.: force 23.2% Step Time Lambda 22912500 458250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17107e+03 1.22432e+04 3.09347e+01 4.34992e+01 -9.11531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48686e+04 -1.53641e+04 -1.25897e+05 3.16936e+04 -9.42035e+04 Temperature Pressure (bar) Constr. rmsd 3.03165e+02 -3.35504e+01 1.96366e-04 DD step 22912999 load imb.: force 15.8% Step Time Lambda 22913000 458260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17370e+03 1.24777e+04 3.70089e+01 5.96798e+01 -9.16956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47858e+04 -1.53973e+04 -1.26131e+05 3.10885e+04 -9.50420e+04 Temperature Pressure (bar) Constr. rmsd 2.97377e+02 3.51976e+00 1.92271e-04 DD step 22913499 load imb.: force 19.3% Step Time Lambda 22913500 458270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43366e+03 1.21645e+04 3.16256e+01 5.22383e+01 -9.08498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45872e+04 -1.52678e+04 -1.25023e+05 3.12760e+04 -9.37468e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 -2.01833e+00 2.00904e-04 DD step 22913999 load imb.: force 21.4% Step Time Lambda 22914000 458280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18954e+03 1.23153e+04 1.44716e+01 4.83387e+01 -9.09225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44780e+04 -1.51270e+04 -1.24960e+05 3.13523e+04 -9.36076e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 -5.19424e+01 1.92369e-04 DD step 22914499 load imb.: force 18.7% Step Time Lambda 22914500 458290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17881e+03 1.22326e+04 2.78226e+01 6.38368e+01 -9.16878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47623e+04 -1.52476e+04 -1.26195e+05 3.14101e+04 -9.47845e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 5.25273e+01 1.84980e-04 DD step 22914999 load imb.: force 20.1% Step Time Lambda 22915000 458300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95907e+03 1.21908e+04 2.78642e+01 5.55817e+01 -9.10487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43212e+04 -1.52438e+04 -1.25380e+05 3.14871e+04 -9.38933e+04 Temperature Pressure (bar) Constr. rmsd 3.01190e+02 1.88960e+00 2.04017e-04 DD step 22915499 load imb.: force 21.4% Step Time Lambda 22915500 458310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16247e+03 1.24651e+04 2.30575e+01 6.83879e+01 -9.13042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46506e+04 -1.53409e+04 -1.25577e+05 3.15182e+04 -9.40585e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 -9.13864e+01 2.05606e-04 DD step 22915999 load imb.: force 21.5% Step Time Lambda 22916000 458320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83601e+03 1.23323e+04 2.41512e+01 5.73153e+01 -9.05399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50014e+04 -1.52258e+04 -1.25517e+05 3.16159e+04 -9.39015e+04 Temperature Pressure (bar) Constr. rmsd 3.02422e+02 4.94001e+01 1.86217e-04 DD step 22916499 load imb.: force 18.7% Step Time Lambda 22916500 458330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99560e+03 1.23745e+04 4.24458e+01 6.23810e+01 -9.07223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45707e+04 -1.51044e+04 -1.24922e+05 3.11165e+04 -9.38059e+04 Temperature Pressure (bar) Constr. rmsd 2.97645e+02 3.15526e+00 2.05599e-04 DD step 22916999 load imb.: force 21.2% Step Time Lambda 22917000 458340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18714e+03 1.22177e+04 3.10265e+01 4.31512e+01 -9.16976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46312e+04 -1.52860e+04 -1.26136e+05 3.16290e+04 -9.45068e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 -1.03606e+02 2.01545e-04 DD step 22917499 load imb.: force 20.1% Step Time Lambda 22917500 458350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08001e+03 1.21768e+04 2.74892e+01 4.91432e+01 -9.10555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43001e+04 -1.51797e+04 -1.25202e+05 3.15511e+04 -9.36508e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 -2.27262e+01 1.89783e-04 DD step 22917999 load imb.: force 19.3% Step Time Lambda 22918000 458360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11660e+03 1.22130e+04 3.65121e+01 6.76257e+01 -9.16485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50057e+04 -1.52445e+04 -1.26465e+05 3.13216e+04 -9.51433e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 1.26504e+01 1.89334e-04 DD step 22918499 load imb.: force 19.4% Step Time Lambda 22918500 458370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20989e+03 1.22802e+04 3.85919e+01 6.98185e+01 -9.12756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50105e+04 -1.53502e+04 -1.26038e+05 3.11405e+04 -9.48973e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 -2.34886e+00 1.99816e-04 DD step 22918999 load imb.: force 21.3% Step Time Lambda 22919000 458380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13707e+03 1.20622e+04 3.04286e+01 4.64395e+01 -9.13064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47653e+04 -1.51511e+04 -1.25947e+05 3.17464e+04 -9.42002e+04 Temperature Pressure (bar) Constr. rmsd 3.03669e+02 -2.84475e+01 2.06568e-04 DD step 22919499 load imb.: force 16.8% Step Time Lambda 22919500 458390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12106e+03 1.22739e+04 2.85111e+01 5.63203e+01 -9.16477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44378e+04 -1.53048e+04 -1.25911e+05 3.16934e+04 -9.42171e+04 Temperature Pressure (bar) Constr. rmsd 3.03163e+02 2.89855e+01 2.01466e-04 DD step 22919999 load imb.: force 18.6% Step Time Lambda 22920000 458400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31448e+03 1.22788e+04 2.14035e+01 4.27243e+01 -9.11424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48046e+04 -1.54370e+04 -1.25727e+05 3.09766e+04 -9.47501e+04 Temperature Pressure (bar) Constr. rmsd 2.96307e+02 -3.01295e+01 1.96834e-04 DD step 22920499 load imb.: force 18.9% Step Time Lambda 22920500 458410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97387e+03 1.21161e+04 2.89953e+01 6.92462e+01 -9.18964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40090e+04 -1.51996e+04 -1.25917e+05 3.13462e+04 -9.45705e+04 Temperature Pressure (bar) Constr. rmsd 2.99841e+02 8.50934e-01 1.92300e-04 DD step 22920999 load imb.: force 18.3% Step Time Lambda 22921000 458420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01907e+03 1.19519e+04 2.30498e+01 4.11777e+01 -9.14254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41178e+04 -1.51003e+04 -1.25608e+05 3.13982e+04 -9.42101e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 -1.18197e+02 1.98481e-04 DD step 22921499 load imb.: force 21.6% Step Time Lambda 22921500 458430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07349e+03 1.22347e+04 3.11106e+01 5.89009e+01 -9.15414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43841e+04 -1.53460e+04 -1.25873e+05 3.14363e+04 -9.44371e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 -8.51249e+00 1.93952e-04 DD step 22921999 load imb.: force 18.1% Step Time Lambda 22922000 458440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95174e+03 1.20054e+04 3.72533e+01 8.23904e+01 -9.16390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45918e+04 -1.52830e+04 -1.26437e+05 3.14017e+04 -9.50352e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 9.31243e+01 1.97620e-04 DD step 22922499 load imb.: force 19.4% Step Time Lambda 22922500 458450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98069e+03 1.21848e+04 2.43787e+01 5.67448e+01 -9.09493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44487e+04 -1.52694e+04 -1.25421e+05 3.14089e+04 -9.40119e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 2.48135e+01 1.94734e-04 DD step 22922999 load imb.: force 18.1% Step Time Lambda 22923000 458460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09017e+03 1.23130e+04 3.80608e+01 5.60749e+01 -9.12230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48428e+04 -1.52911e+04 -1.25860e+05 3.13143e+04 -9.45453e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 -1.99682e+01 2.05574e-04 DD step 22923499 load imb.: force 21.1% Step Time Lambda 22923500 458470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06568e+03 1.23174e+04 2.61843e+01 7.24357e+01 -9.09558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50622e+04 -1.52355e+04 -1.25772e+05 3.15138e+04 -9.42580e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 -6.66643e+00 1.95376e-04 DD step 22923999 load imb.: force 17.7% Step Time Lambda 22924000 458480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89506e+03 1.23988e+04 2.93046e+01 6.55471e+01 -9.10540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53259e+04 -1.52243e+04 -1.26216e+05 3.15512e+04 -9.46643e+04 Temperature Pressure (bar) Constr. rmsd 3.01803e+02 5.55774e+01 2.01993e-04 DD step 22924499 load imb.: force 19.4% Step Time Lambda 22924500 458490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11744e+03 1.20696e+04 3.47456e+01 4.90296e+01 -9.12042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42989e+04 -1.51141e+04 -1.25346e+05 3.17497e+04 -9.35967e+04 Temperature Pressure (bar) Constr. rmsd 3.03702e+02 -8.77623e+01 1.91370e-04 DD step 22924999 load imb.: force 17.9% Step Time Lambda 22925000 458500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09057e+03 1.20891e+04 2.13009e+01 6.02665e+01 -9.06451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46846e+04 -1.52426e+04 -1.25311e+05 3.12874e+04 -9.40237e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 4.24194e+01 1.94653e-04 DD step 22925499 load imb.: force 21.5% Step Time Lambda 22925500 458510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16397e+03 1.21226e+04 5.50212e+01 4.86979e+01 -9.14685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45212e+04 -1.51879e+04 -1.25787e+05 3.13944e+04 -9.43929e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 -1.69641e+01 1.95251e-04 DD step 22925999 load imb.: force 18.9% Step Time Lambda 22926000 458520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03702e+03 1.23674e+04 2.15621e+01 3.38668e+01 -9.09071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50519e+04 -1.53766e+04 -1.25876e+05 3.16040e+04 -9.42717e+04 Temperature Pressure (bar) Constr. rmsd 3.02308e+02 -6.60937e+00 1.94695e-04 DD step 22926499 load imb.: force 20.7% Step Time Lambda 22926500 458530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22664e+03 1.22812e+04 3.67208e+01 7.48490e+01 -9.13277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48945e+04 -1.53085e+04 -1.25911e+05 3.11023e+04 -9.48090e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 9.58976e+00 1.99263e-04 DD step 22926999 load imb.: force 17.5% Step Time Lambda 22927000 458540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18366e+03 1.24065e+04 2.82304e+01 5.25909e+01 -9.10842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47807e+04 -1.53062e+04 -1.25500e+05 3.11417e+04 -9.43585e+04 Temperature Pressure (bar) Constr. rmsd 2.97885e+02 -1.99888e+01 1.96802e-04 DD step 22927499 load imb.: force 18.6% Step Time Lambda 22927500 458550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13595e+03 1.24504e+04 3.11699e+01 6.21548e+01 -9.15923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50763e+04 -1.54240e+04 -1.26413e+05 3.13989e+04 -9.50141e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 9.31664e+00 1.97737e-04 DD step 22927999 load imb.: force 20.9% Step Time Lambda 22928000 458560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00848e+03 1.23658e+04 2.69066e+01 8.39684e+01 -9.09596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46884e+04 -1.53237e+04 -1.25487e+05 3.15838e+04 -9.39028e+04 Temperature Pressure (bar) Constr. rmsd 3.02114e+02 7.03024e+01 1.94477e-04 DD step 22928499 load imb.: force 24.3% Step Time Lambda 22928500 458570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11668e+03 1.25547e+04 3.20217e+01 4.56633e+01 -9.07893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52920e+04 -1.54424e+04 -1.25775e+05 3.13391e+04 -9.44356e+04 Temperature Pressure (bar) Constr. rmsd 2.99774e+02 -2.36636e+01 1.95509e-04 DD step 22928999 load imb.: force 18.1% Step Time Lambda 22929000 458580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88819e+03 1.24493e+04 4.03554e+01 6.61512e+01 -9.12233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49363e+04 -1.51939e+04 -1.25910e+05 3.14075e+04 -9.45020e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 -4.69399e+01 1.91975e-04 DD step 22929499 load imb.: force 20.4% Step Time Lambda 22929500 458590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36761e+03 1.25493e+04 4.65887e+01 5.46864e+01 -9.08366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50922e+04 -1.54459e+04 -1.25356e+05 3.14692e+04 -9.38873e+04 Temperature Pressure (bar) Constr. rmsd 3.01018e+02 -5.08536e+00 2.00977e-04 DD step 22929999 load imb.: force 19.1% Step Time Lambda 22930000 458600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05695e+03 1.21680e+04 4.56647e+01 5.22117e+01 -9.11236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45286e+04 -1.52432e+04 -1.25573e+05 3.15745e+04 -9.39980e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 -2.89705e+01 1.84452e-04 DD step 22930499 load imb.: force 16.3% Step Time Lambda 22930500 458610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84375e+03 1.25074e+04 2.32593e+01 6.24338e+01 -9.13937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51809e+04 -1.53168e+04 -1.26455e+05 3.12803e+04 -9.51744e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 -2.22533e+01 1.99399e-04 DD step 22930999 load imb.: force 18.0% Step Time Lambda 22931000 458620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98403e+03 1.23358e+04 3.95813e+01 4.91099e+01 -9.11056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52142e+04 -1.53265e+04 -1.26238e+05 3.12575e+04 -9.49803e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 3.85810e+01 1.89106e-04 DD step 22931499 load imb.: force 19.1% Step Time Lambda 22931500 458630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04343e+03 1.20831e+04 3.16662e+01 3.77556e+01 -9.12283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44994e+04 -1.51707e+04 -1.25702e+05 3.18233e+04 -9.38791e+04 Temperature Pressure (bar) Constr. rmsd 3.04405e+02 3.30495e+01 1.97950e-04 DD step 22931999 load imb.: force 20.2% Step Time Lambda 22932000 458640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09994e+03 1.23197e+04 3.02341e+01 5.15252e+01 -9.13750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49409e+04 -1.52676e+04 -1.26082e+05 3.10584e+04 -9.50236e+04 Temperature Pressure (bar) Constr. rmsd 2.97089e+02 1.41318e+00 1.96979e-04 DD step 22932499 load imb.: force 19.5% Step Time Lambda 22932500 458650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03704e+03 1.25292e+04 2.97146e+01 5.26130e+01 -9.16819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55781e+04 -1.53934e+04 -1.27005e+05 3.18614e+04 -9.51435e+04 Temperature Pressure (bar) Constr. rmsd 3.04769e+02 -1.09043e+02 2.07655e-04 DD step 22932999 load imb.: force 19.3% Step Time Lambda 22933000 458660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08196e+03 1.23373e+04 3.10299e+01 6.00335e+01 -9.07688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43627e+04 -1.53234e+04 -1.24945e+05 3.06932e+04 -9.42514e+04 Temperature Pressure (bar) Constr. rmsd 2.93596e+02 -3.76513e+01 1.92356e-04 DD step 22933499 load imb.: force 19.4% Step Time Lambda 22933500 458670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04822e+03 1.20747e+04 4.44059e+01 6.12570e+01 -9.03159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48269e+04 -1.52825e+04 -1.25197e+05 3.16372e+04 -9.35595e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 -3.65387e+00 1.89572e-04 DD step 22933999 load imb.: force 18.0% Step Time Lambda 22934000 458680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04052e+03 1.23542e+04 3.28312e+01 6.22779e+01 -9.09384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53072e+04 -1.53848e+04 -1.26141e+05 3.18488e+04 -9.42917e+04 Temperature Pressure (bar) Constr. rmsd 3.04650e+02 -3.58220e+01 1.95036e-04 DD step 22934499 load imb.: force 19.2% Step Time Lambda 22934500 458690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22319e+03 1.24401e+04 4.22339e+01 4.26045e+01 -9.11357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49063e+04 -1.53602e+04 -1.25654e+05 3.14382e+04 -9.42158e+04 Temperature Pressure (bar) Constr. rmsd 3.00721e+02 2.12814e+01 1.91871e-04 DD step 22934999 load imb.: force 18.1% Step Time Lambda 22935000 458700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09666e+03 1.22452e+04 2.65339e+01 6.13608e+01 -9.07000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47342e+04 -1.53980e+04 -1.25402e+05 3.10200e+04 -9.43824e+04 Temperature Pressure (bar) Constr. rmsd 2.96722e+02 6.20282e+01 1.89615e-04 DD step 22935499 load imb.: force 21.5% Step Time Lambda 22935500 458710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23927e+03 1.21449e+04 2.22512e+01 9.49980e+01 -9.08783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49467e+04 -1.52225e+04 -1.25546e+05 3.13484e+04 -9.41976e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 2.70175e+01 2.04357e-04 DD step 22935999 load imb.: force 17.4% Step Time Lambda 22936000 458720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04512e+03 1.21682e+04 3.44288e+01 5.35585e+01 -9.14744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46679e+04 -1.53590e+04 -1.26200e+05 3.14523e+04 -9.47478e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 7.36736e+00 2.04713e-04 DD step 22936499 load imb.: force 19.4% Step Time Lambda 22936500 458730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04916e+03 1.21273e+04 2.83609e+01 4.80954e+01 -9.11629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40458e+04 -1.51893e+04 -1.25145e+05 3.14738e+04 -9.36713e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 -1.12520e+02 1.96800e-04 DD step 22936999 load imb.: force 19.9% Step Time Lambda 22937000 458740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94896e+03 1.19688e+04 3.27837e+01 5.22888e+01 -9.05694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47631e+04 -1.52440e+04 -1.25574e+05 3.16835e+04 -9.38902e+04 Temperature Pressure (bar) Constr. rmsd 3.03068e+02 9.84535e+01 2.00630e-04 DD step 22937499 load imb.: force 22.1% Step Time Lambda 22937500 458750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12813e+03 1.22578e+04 2.93818e+01 6.50666e+01 -9.13947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45376e+04 -1.53098e+04 -1.25762e+05 3.13109e+04 -9.44508e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 -1.24956e+01 2.04031e-04 DD step 22937999 load imb.: force 21.7% Step Time Lambda 22938000 458760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33521e+03 1.22850e+04 2.64521e+01 5.37142e+01 -9.11012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47394e+04 -1.54144e+04 -1.25555e+05 3.12531e+04 -9.43015e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 3.99627e+01 1.94794e-04 DD step 22938499 load imb.: force 20.5% Step Time Lambda 22938500 458770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10377e+03 1.23887e+04 2.70980e+01 5.77572e+01 -9.12322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47092e+04 -1.52618e+04 -1.25626e+05 3.11016e+04 -9.45242e+04 Temperature Pressure (bar) Constr. rmsd 2.97502e+02 -4.14603e+01 1.90532e-04 DD step 22938999 load imb.: force 20.2% Step Time Lambda 22939000 458780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21365e+03 1.23819e+04 3.76196e+01 5.30810e+01 -9.09713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49098e+04 -1.54627e+04 -1.25657e+05 3.16463e+04 -9.40112e+04 Temperature Pressure (bar) Constr. rmsd 3.02712e+02 4.00297e+01 1.94390e-04 DD step 22939499 load imb.: force 21.0% Step Time Lambda 22939500 458790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04198e+03 1.22890e+04 2.21281e+01 8.67729e+01 -9.12118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41610e+04 -1.51986e+04 -1.25132e+05 3.13489e+04 -9.37827e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 -2.68579e+01 1.89257e-04 DD step 22939999 load imb.: force 15.9% Step Time Lambda 22940000 458800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86015e+03 1.23069e+04 1.94699e+01 6.02181e+01 -9.11283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49570e+04 -1.51921e+04 -1.26031e+05 3.13330e+04 -9.46977e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 6.99707e+01 1.99644e-04 DD step 22940499 load imb.: force 19.6% Step Time Lambda 22940500 458810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10840e+03 1.21279e+04 3.12788e+01 5.76235e+01 -9.12348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44844e+04 -1.51859e+04 -1.25580e+05 3.18319e+04 -9.37481e+04 Temperature Pressure (bar) Constr. rmsd 3.04487e+02 -4.74103e+00 1.88195e-04 DD step 22940999 load imb.: force 21.8% Step Time Lambda 22941000 458820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23510e+03 1.23041e+04 5.05315e+01 6.91853e+01 -9.19870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39491e+04 -1.53362e+04 -1.25613e+05 3.09363e+04 -9.46771e+04 Temperature Pressure (bar) Constr. rmsd 2.95921e+02 1.46634e+01 2.03780e-04 DD step 22941499 load imb.: force 26.8% Step Time Lambda 22941500 458830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06045e+03 1.23087e+04 4.21318e+01 6.00112e+01 -9.10698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49221e+04 -1.53844e+04 -1.25905e+05 3.17459e+04 -9.41590e+04 Temperature Pressure (bar) Constr. rmsd 3.03665e+02 -1.49210e+00 2.00606e-04 DD step 22941999 load imb.: force 20.1% Step Time Lambda 22942000 458840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09698e+03 1.23047e+04 3.58569e+01 8.62938e+01 -9.11781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46299e+04 -1.53609e+04 -1.25645e+05 3.19602e+04 -9.36850e+04 Temperature Pressure (bar) Constr. rmsd 3.05715e+02 6.75920e+01 1.98209e-04 DD step 22942499 load imb.: force 21.9% Step Time Lambda 22942500 458850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19340e+03 1.21016e+04 4.13128e+01 6.11736e+01 -9.11016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46026e+04 -1.52778e+04 -1.25584e+05 3.18286e+04 -9.37558e+04 Temperature Pressure (bar) Constr. rmsd 3.04456e+02 4.23833e+01 2.10804e-04 DD step 22942999 load imb.: force 19.3% Step Time Lambda 22943000 458860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18826e+03 1.23605e+04 3.35293e+01 6.60294e+01 -9.13907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42397e+04 -1.53925e+04 -1.25374e+05 3.12646e+04 -9.41099e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 -1.12796e+02 2.01240e-04 DD step 22943499 load imb.: force 20.6% Step Time Lambda 22943500 458870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04900e+03 1.23405e+04 1.97145e+01 5.41908e+01 -9.13055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49506e+04 -1.53766e+04 -1.26169e+05 3.15014e+04 -9.46679e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 -3.08440e+00 1.90512e-04 DD step 22943999 load imb.: force 21.0% Step Time Lambda 22944000 458880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29457e+03 1.21957e+04 2.05590e+01 5.95088e+01 -9.17143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50002e+04 -1.52862e+04 -1.26430e+05 3.15902e+04 -9.48402e+04 Temperature Pressure (bar) Constr. rmsd 3.02175e+02 -1.99763e+01 1.94412e-04 DD step 22944499 load imb.: force 18.7% Step Time Lambda 22944500 458890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20814e+03 1.22981e+04 3.27257e+01 9.73797e+01 -9.17079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44065e+04 -1.52287e+04 -1.25707e+05 3.16147e+04 -9.40921e+04 Temperature Pressure (bar) Constr. rmsd 3.02410e+02 -4.33493e+01 2.05663e-04 DD step 22944999 load imb.: force 18.0% Step Time Lambda 22945000 458900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17934e+03 1.22429e+04 2.78273e+01 4.77819e+01 -9.15714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47797e+04 -1.54341e+04 -1.26287e+05 3.15126e+04 -9.47747e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 4.03217e+01 2.08109e-04 DD step 22945499 load imb.: force 16.3% Step Time Lambda 22945500 458910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92325e+03 1.21711e+04 2.31579e+01 5.22010e+01 -9.14099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42144e+04 -1.52782e+04 -1.25733e+05 3.14612e+04 -9.42716e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 -8.19858e+01 1.97409e-04 DD step 22945999 load imb.: force 21.9% Step Time Lambda 22946000 458920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00559e+03 1.22575e+04 2.21864e+01 6.10860e+01 -9.13983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50890e+04 -1.53807e+04 -1.26522e+05 3.17763e+04 -9.47454e+04 Temperature Pressure (bar) Constr. rmsd 3.03956e+02 -2.47757e+01 1.90868e-04 DD step 22946499 load imb.: force 19.7% Step Time Lambda 22946500 458930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10117e+03 1.21279e+04 2.57686e+01 5.33893e+01 -9.14838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45405e+04 -1.53077e+04 -1.26024e+05 3.16154e+04 -9.44083e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 -4.36116e+01 1.94889e-04 DD step 22946999 load imb.: force 18.9% Step Time Lambda 22947000 458940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11748e+03 1.23417e+04 2.82798e+01 5.61008e+01 -9.11797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47395e+04 -1.54086e+04 -1.25784e+05 3.14568e+04 -9.43275e+04 Temperature Pressure (bar) Constr. rmsd 3.00899e+02 -9.17429e+01 1.94298e-04 DD step 22947499 load imb.: force 16.6% Step Time Lambda 22947500 458950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22229e+03 1.21042e+04 4.20573e+01 6.22363e+01 -9.12797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43520e+04 -1.52095e+04 -1.25411e+05 3.11729e+04 -9.42376e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 4.32443e+01 1.99816e-04 DD step 22947999 load imb.: force 21.5% Step Time Lambda 22948000 458960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00059e+03 1.22817e+04 2.13680e+01 6.04446e+01 -9.15559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48966e+04 -1.52638e+04 -1.26352e+05 3.12925e+04 -9.50596e+04 Temperature Pressure (bar) Constr. rmsd 2.99328e+02 -1.07380e+01 1.85493e-04 DD step 22948499 load imb.: force 20.5% Step Time Lambda 22948500 458970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94786e+03 1.22632e+04 2.69259e+01 4.82408e+01 -9.13406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54137e+04 -1.52425e+04 -1.26711e+05 3.14439e+04 -9.52668e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 -1.31667e+02 2.00822e-04 DD step 22948999 load imb.: force 18.6% Step Time Lambda 22949000 458980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01035e+03 1.22053e+04 2.81132e+01 4.80700e+01 -9.15215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45353e+04 -1.52276e+04 -1.25993e+05 3.13384e+04 -9.46541e+04 Temperature Pressure (bar) Constr. rmsd 2.99767e+02 3.64337e+01 1.88760e-04 DD step 22949499 load imb.: force 19.0% Step Time Lambda 22949500 458990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99759e+03 1.24089e+04 2.76121e+01 6.69715e+01 -9.13368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46979e+04 -1.54262e+04 -1.25960e+05 3.14114e+04 -9.45484e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 -1.98468e+01 2.04580e-04 DD step 22949999 load imb.: force 18.9% Step Time Lambda 22950000 459000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13042e+03 1.22228e+04 2.67944e+01 5.77242e+01 -9.13185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46848e+04 -1.51912e+04 -1.25757e+05 3.15382e+04 -9.42185e+04 Temperature Pressure (bar) Constr. rmsd 3.01678e+02 -2.99724e+01 1.81279e-04 DD step 22950499 load imb.: force 20.3% Step Time Lambda 22950500 459010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03551e+03 1.22321e+04 1.55044e+01 6.12112e+01 -9.07793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51916e+04 -1.51890e+04 -1.25816e+05 3.16878e+04 -9.41277e+04 Temperature Pressure (bar) Constr. rmsd 3.03109e+02 3.99393e+01 2.06760e-04 DD step 22950999 load imb.: force 19.2% Step Time Lambda 22951000 459020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00903e+03 1.23902e+04 2.31079e+01 8.16337e+01 -9.08724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48676e+04 -1.54048e+04 -1.25641e+05 3.10674e+04 -9.45735e+04 Temperature Pressure (bar) Constr. rmsd 2.97175e+02 -6.22327e+01 2.02146e-04 DD step 22951499 load imb.: force 18.4% Step Time Lambda 22951500 459030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10251e+03 1.24463e+04 2.16357e+01 5.22743e+01 -9.15172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49186e+04 -1.53580e+04 -1.26171e+05 3.10990e+04 -9.50721e+04 Temperature Pressure (bar) Constr. rmsd 2.97477e+02 -3.99132e+01 2.01988e-04 DD step 22951999 load imb.: force 20.6% Step Time Lambda 22952000 459040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99913e+03 1.21861e+04 3.49097e+01 6.14990e+01 -9.22454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41082e+04 -1.51603e+04 -1.26232e+05 3.10327e+04 -9.51994e+04 Temperature Pressure (bar) Constr. rmsd 2.96843e+02 8.45304e+00 2.02378e-04 DD step 22952499 load imb.: force 18.5% Step Time Lambda 22952500 459050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03687e+03 1.24610e+04 2.23817e+01 7.60979e+01 -9.06046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49548e+04 -1.53298e+04 -1.25293e+05 3.20368e+04 -9.32560e+04 Temperature Pressure (bar) Constr. rmsd 3.06448e+02 2.49018e+01 1.95119e-04 DD step 22952999 load imb.: force 19.5% Step Time Lambda 22953000 459060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18419e+03 1.25640e+04 3.39053e+01 5.18187e+01 -9.10494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51569e+04 -1.54362e+04 -1.25809e+05 3.16655e+04 -9.41431e+04 Temperature Pressure (bar) Constr. rmsd 3.02896e+02 -7.14887e+00 1.96831e-04 DD step 22953499 load imb.: force 20.7% Step Time Lambda 22953500 459070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22306e+03 1.22054e+04 3.15719e+01 5.98794e+01 -9.11921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46480e+04 -1.53112e+04 -1.25631e+05 3.14506e+04 -9.41807e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 -2.69513e+01 1.90990e-04 DD step 22953999 load imb.: force 19.7% Step Time Lambda 22954000 459080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00528e+03 1.23807e+04 2.34774e+01 6.62432e+01 -9.12991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53298e+04 -1.51359e+04 -1.26289e+05 3.13705e+04 -9.49186e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 6.33707e+01 2.02995e-04 DD step 22954499 load imb.: force 20.3% Step Time Lambda 22954500 459090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98020e+03 1.22144e+04 3.02365e+01 4.27256e+01 -9.14843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50846e+04 -1.51380e+04 -1.26439e+05 3.13837e+04 -9.50555e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 4.53301e+01 1.93973e-04 DD step 22954999 load imb.: force 20.4% Step Time Lambda 22955000 459100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88537e+03 1.23437e+04 2.35343e+01 7.62364e+01 -9.07745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50575e+04 -1.52431e+04 -1.25746e+05 3.14932e+04 -9.42530e+04 Temperature Pressure (bar) Constr. rmsd 3.01248e+02 1.31975e+02 1.91391e-04 DD step 22955499 load imb.: force 22.4% Step Time Lambda 22955500 459110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30275e+03 1.22407e+04 3.00969e+01 5.73063e+01 -9.12656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45696e+04 -1.53213e+04 -1.25526e+05 3.13919e+04 -9.41338e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 -6.15225e+01 1.85669e-04 DD step 22955999 load imb.: force 16.9% Step Time Lambda 22956000 459120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24778e+03 1.23650e+04 3.14220e+01 5.62955e+01 -9.09218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44978e+04 -1.53232e+04 -1.25042e+05 3.12696e+04 -9.37728e+04 Temperature Pressure (bar) Constr. rmsd 2.99109e+02 6.58068e+01 1.96708e-04 DD step 22956499 load imb.: force 20.0% Step Time Lambda 22956500 459130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08509e+03 1.21326e+04 5.44071e+01 5.25040e+01 -9.07258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47337e+04 -1.51386e+04 -1.25274e+05 3.16045e+04 -9.36690e+04 Temperature Pressure (bar) Constr. rmsd 3.02313e+02 5.65603e+00 2.04361e-04 DD step 22956999 load imb.: force 26.0% Step Time Lambda 22957000 459140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08024e+03 1.23491e+04 5.08007e+01 5.43921e+01 -9.17139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50273e+04 -1.52855e+04 -1.26492e+05 3.14179e+04 -9.50742e+04 Temperature Pressure (bar) Constr. rmsd 3.00528e+02 -1.00301e+02 1.97679e-04 DD step 22957499 load imb.: force 18.0% Step Time Lambda 22957500 459150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02356e+03 1.24401e+04 2.33170e+01 5.05993e+01 -9.07992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53651e+04 -1.53238e+04 -1.25951e+05 3.18201e+04 -9.41306e+04 Temperature Pressure (bar) Constr. rmsd 3.04374e+02 1.16882e+02 2.04852e-04 DD step 22957999 load imb.: force 19.2% Step Time Lambda 22958000 459160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99407e+03 1.24372e+04 3.47884e+01 4.92389e+01 -9.14272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46123e+04 -1.53019e+04 -1.25826e+05 3.20399e+04 -9.37862e+04 Temperature Pressure (bar) Constr. rmsd 3.06477e+02 -1.47044e+01 1.94193e-04 DD step 22958499 load imb.: force 17.5% Step Time Lambda 22958500 459170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09541e+03 1.22927e+04 2.61192e+01 5.63043e+01 -9.16258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45839e+04 -1.52492e+04 -1.25988e+05 3.10094e+04 -9.49789e+04 Temperature Pressure (bar) Constr. rmsd 2.96620e+02 7.39276e+00 1.98697e-04 DD step 22958999 load imb.: force 19.0% Step Time Lambda 22959000 459180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12063e+03 1.22160e+04 2.34846e+01 4.87155e+01 -9.12282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55974e+04 -1.53157e+04 -1.26732e+05 3.13153e+04 -9.54171e+04 Temperature Pressure (bar) Constr. rmsd 2.99546e+02 -1.25680e+01 1.97304e-04 DD step 22959499 load imb.: force 16.6% Step Time Lambda 22959500 459190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02180e+03 1.25042e+04 3.55397e+01 3.82383e+01 -9.13157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49007e+04 -1.54308e+04 -1.26047e+05 3.12359e+04 -9.48116e+04 Temperature Pressure (bar) Constr. rmsd 2.98786e+02 -6.25664e+01 1.97182e-04 DD step 22959999 load imb.: force 18.7% Step Time Lambda 22960000 459200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80323e+03 1.25862e+04 1.86941e+01 5.37062e+01 -9.07908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51996e+04 -1.52308e+04 -1.25759e+05 3.09848e+04 -9.47745e+04 Temperature Pressure (bar) Constr. rmsd 2.96384e+02 -4.87354e+01 1.97124e-04 DD step 22960499 load imb.: force 19.0% Step Time Lambda 22960500 459210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29594e+03 1.23584e+04 2.94789e+01 5.77710e+01 -9.17077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46814e+04 -1.54252e+04 -1.26073e+05 3.12875e+04 -9.47852e+04 Temperature Pressure (bar) Constr. rmsd 2.99280e+02 -6.92986e+01 1.91449e-04 DD step 22960999 load imb.: force 17.6% Step Time Lambda 22961000 459220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11847e+03 1.22774e+04 2.31623e+01 4.65006e+01 -9.09917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52863e+04 -1.53041e+04 -1.26117e+05 3.15377e+04 -9.45789e+04 Temperature Pressure (bar) Constr. rmsd 3.01674e+02 -1.77343e+01 1.86900e-04 DD step 22961499 load imb.: force 21.1% Step Time Lambda 22961500 459230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10839e+03 1.24115e+04 3.41154e+01 4.98434e+01 -9.12466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56592e+04 -1.54374e+04 -1.26739e+05 3.09665e+04 -9.57729e+04 Temperature Pressure (bar) Constr. rmsd 2.96210e+02 2.35131e+01 1.88458e-04 DD step 22961999 load imb.: force 21.3% Step Time Lambda 22962000 459240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05783e+03 1.23355e+04 2.26831e+01 5.14729e+01 -9.12678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46342e+04 -1.51683e+04 -1.25603e+05 3.12332e+04 -9.43697e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 -6.15634e+01 1.93859e-04 DD step 22962499 load imb.: force 21.7% Step Time Lambda 22962500 459250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11351e+03 1.20565e+04 3.58913e+01 6.08186e+01 -9.11719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50640e+04 -1.52839e+04 -1.26253e+05 3.15586e+04 -9.46945e+04 Temperature Pressure (bar) Constr. rmsd 3.01874e+02 7.68221e+01 1.96644e-04 DD step 22962999 load imb.: force 20.3% Step Time Lambda 22963000 459260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04015e+03 1.22395e+04 3.41096e+01 5.90057e+01 -9.12153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48215e+04 -1.51614e+04 -1.25825e+05 3.13435e+04 -9.44819e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 2.95123e+01 1.93427e-04 DD step 22963499 load imb.: force 23.8% Step Time Lambda 22963500 459270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05931e+03 1.24570e+04 2.58421e+01 7.93499e+01 -9.11565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54698e+04 -1.53938e+04 -1.26399e+05 3.13218e+04 -9.50767e+04 Temperature Pressure (bar) Constr. rmsd 2.99608e+02 7.52453e+00 2.00654e-04 DD step 22963999 load imb.: force 21.7% Step Time Lambda 22964000 459280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93639e+03 1.20194e+04 4.02920e+01 5.19623e+01 -9.08959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43115e+04 -1.51108e+04 -1.25270e+05 3.15801e+04 -9.36900e+04 Temperature Pressure (bar) Constr. rmsd 3.02079e+02 -2.74849e+01 2.04828e-04 DD step 22964499 load imb.: force 19.3% Step Time Lambda 22964500 459290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21281e+03 1.20969e+04 3.31441e+01 4.78698e+01 -9.15473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48729e+04 -1.53100e+04 -1.26339e+05 3.09979e+04 -9.53415e+04 Temperature Pressure (bar) Constr. rmsd 2.96510e+02 4.61210e+01 1.80205e-04 DD step 22964999 load imb.: force 20.4% Step Time Lambda 22965000 459300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25692e+03 1.21172e+04 1.57529e+01 7.77392e+01 -9.22403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43582e+04 -1.52764e+04 -1.26407e+05 3.14318e+04 -9.49755e+04 Temperature Pressure (bar) Constr. rmsd 3.00660e+02 1.50835e+01 2.00874e-04 DD step 22965499 load imb.: force 22.9% Step Time Lambda 22965500 459310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98883e+03 1.21588e+04 3.20526e+01 6.14530e+01 -9.14666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46733e+04 -1.51717e+04 -1.26070e+05 3.11853e+04 -9.48852e+04 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 2.61848e+00 1.91668e-04 DD step 22965999 load imb.: force 16.8% Step Time Lambda 22966000 459320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10960e+03 1.22893e+04 3.12989e+01 6.35628e+01 -9.14535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44169e+04 -1.52755e+04 -1.25652e+05 3.09200e+04 -9.47321e+04 Temperature Pressure (bar) Constr. rmsd 2.95765e+02 -9.29364e+00 1.85951e-04 DD step 22966499 load imb.: force 19.0% Step Time Lambda 22966500 459330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09272e+03 1.22769e+04 3.31402e+01 5.77403e+01 -9.13970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49857e+04 -1.53537e+04 -1.26276e+05 3.12537e+04 -9.50222e+04 Temperature Pressure (bar) Constr. rmsd 2.98956e+02 3.37837e+00 1.96963e-04 DD step 22966999 load imb.: force 20.4% Step Time Lambda 22967000 459340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08695e+03 1.22342e+04 2.26740e+01 5.10574e+01 -9.02861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48086e+04 -1.52724e+04 -1.24972e+05 3.12748e+04 -9.36974e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 7.20143e+01 1.92764e-04 DD step 22967499 load imb.: force 18.1% Step Time Lambda 22967500 459350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11532e+03 1.22160e+04 3.35909e+01 3.79297e+01 -9.10821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40817e+04 -1.51430e+04 -1.24904e+05 3.18192e+04 -9.30847e+04 Temperature Pressure (bar) Constr. rmsd 3.04367e+02 8.82057e+01 1.94355e-04 DD step 22967999 load imb.: force 17.2% Step Time Lambda 22968000 459360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06903e+03 1.22671e+04 2.20501e+01 5.78421e+01 -9.08939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50387e+04 -1.53302e+04 -1.25847e+05 3.14561e+04 -9.43906e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 8.31753e+01 1.89657e-04 DD step 22968499 load imb.: force 19.2% Step Time Lambda 22968500 459370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02576e+03 1.21566e+04 3.41829e+01 5.12814e+01 -9.12101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44573e+04 -1.52336e+04 -1.25633e+05 3.10441e+04 -9.45891e+04 Temperature Pressure (bar) Constr. rmsd 2.96952e+02 1.57252e+01 1.99466e-04 DD step 22968999 load imb.: force 17.1% Step Time Lambda 22969000 459380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02158e+03 1.23740e+04 1.94540e+01 4.98266e+01 -9.14712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51102e+04 -1.54587e+04 -1.26575e+05 3.11820e+04 -9.53933e+04 Temperature Pressure (bar) Constr. rmsd 2.98271e+02 -5.58565e+00 1.97420e-04 DD step 22969499 load imb.: force 19.4% Step Time Lambda 22969500 459390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99513e+03 1.24152e+04 4.10815e+01 6.59641e+01 -9.14725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51833e+04 -1.53217e+04 -1.26460e+05 3.11533e+04 -9.53068e+04 Temperature Pressure (bar) Constr. rmsd 2.97997e+02 -8.11843e+00 1.93640e-04 DD step 22969999 load imb.: force 23.7% Step Time Lambda 22970000 459400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03158e+03 1.26115e+04 1.71634e+01 5.25964e+01 -9.13221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56274e+04 -1.54251e+04 -1.26662e+05 3.12414e+04 -9.54203e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 1.28717e+01 1.87760e-04 DD step 22970499 load imb.: force 21.3% Step Time Lambda 22970500 459410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09174e+03 1.20778e+04 1.54760e+01 6.60210e+01 -9.10786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47719e+04 -1.51390e+04 -1.25739e+05 3.12135e+04 -9.45250e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 -2.84933e+01 1.89581e-04 DD step 22970999 load imb.: force 20.7% Step Time Lambda 22971000 459420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94860e+03 1.22417e+04 1.47852e+01 6.53515e+01 -9.07593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51762e+04 -1.50891e+04 -1.25754e+05 3.10772e+04 -9.46769e+04 Temperature Pressure (bar) Constr. rmsd 2.97269e+02 1.58048e+02 1.87641e-04 DD step 22971499 load imb.: force 23.5% Step Time Lambda 22971500 459430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01292e+03 1.22452e+04 2.69550e+01 7.39665e+01 -9.21673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50979e+04 -1.53573e+04 -1.27264e+05 3.13584e+04 -9.59051e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 3.71210e+01 1.93181e-04 DD step 22971999 load imb.: force 20.3% Step Time Lambda 22972000 459440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02215e+03 1.23166e+04 2.14366e+01 5.59654e+01 -9.08602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59821e+04 -1.53729e+04 -1.26799e+05 3.09143e+04 -9.58848e+04 Temperature Pressure (bar) Constr. rmsd 2.95710e+02 -2.08438e+01 1.88692e-04 DD step 22972499 load imb.: force 24.2% Step Time Lambda 22972500 459450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13084e+03 1.22696e+04 3.19973e+01 4.52867e+01 -9.11106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49390e+04 -1.53647e+04 -1.25937e+05 3.13133e+04 -9.46233e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 2.88632e+01 1.97977e-04 DD step 22972999 load imb.: force 18.4% Step Time Lambda 22973000 459460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99223e+03 1.22732e+04 2.88537e+01 5.61871e+01 -9.12845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47705e+04 -1.52268e+04 -1.25931e+05 3.18262e+04 -9.41052e+04 Temperature Pressure (bar) Constr. rmsd 3.04433e+02 -3.18703e+00 2.00707e-04 DD step 22973499 load imb.: force 23.0% Step Time Lambda 22973500 459470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02460e+03 1.22896e+04 2.64355e+01 4.89798e+01 -9.17415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48347e+04 -1.52876e+04 -1.26474e+05 3.17442e+04 -9.47301e+04 Temperature Pressure (bar) Constr. rmsd 3.03649e+02 -7.48374e+01 2.04385e-04 DD step 22973999 load imb.: force 20.6% Step Time Lambda 22974000 459480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93656e+03 1.23818e+04 2.90597e+01 6.16086e+01 -9.09626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48957e+04 -1.53304e+04 -1.25780e+05 3.15652e+04 -9.42143e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 9.07512e+00 2.00407e-04 DD step 22974499 load imb.: force 19.0% Step Time Lambda 22974500 459490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03738e+03 1.23197e+04 2.01378e+01 8.06656e+01 -9.14046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48412e+04 -1.52619e+04 -1.26050e+05 3.18567e+04 -9.41930e+04 Temperature Pressure (bar) Constr. rmsd 3.04725e+02 6.03502e+00 1.91483e-04 DD step 22974999 load imb.: force 17.2% Step Time Lambda 22975000 459500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03648e+03 1.19501e+04 3.59148e+01 7.11665e+01 -9.08072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50169e+04 -1.51505e+04 -1.25881e+05 3.10009e+04 -9.48801e+04 Temperature Pressure (bar) Constr. rmsd 2.96538e+02 1.93519e+01 1.86780e-04 DD step 22975499 load imb.: force 18.1% Step Time Lambda 22975500 459510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18918e+03 1.21827e+04 2.31825e+01 6.78283e+01 -9.13814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49078e+04 -1.53127e+04 -1.26139e+05 3.18078e+04 -9.43312e+04 Temperature Pressure (bar) Constr. rmsd 3.04257e+02 1.19870e+01 1.92220e-04 DD step 22975999 load imb.: force 21.8% Step Time Lambda 22976000 459520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99733e+03 1.23269e+04 2.00208e+01 5.87193e+01 -9.10470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50576e+04 -1.53183e+04 -1.26020e+05 3.08571e+04 -9.51629e+04 Temperature Pressure (bar) Constr. rmsd 2.95163e+02 -6.25940e+01 1.85869e-04 DD step 22976499 load imb.: force 18.8% Step Time Lambda 22976500 459530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09212e+03 1.23473e+04 2.67974e+01 6.25752e+01 -9.11392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48365e+04 -1.52787e+04 -1.25726e+05 3.17037e+04 -9.40219e+04 Temperature Pressure (bar) Constr. rmsd 3.03261e+02 9.79364e+01 1.87997e-04 DD step 22976999 load imb.: force 19.4% Step Time Lambda 22977000 459540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26237e+03 1.22022e+04 3.97437e+01 5.14859e+01 -9.13559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48945e+04 -1.53842e+04 -1.26079e+05 3.15476e+04 -9.45313e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 -3.52238e+01 1.91587e-04 DD step 22977499 load imb.: force 19.5% Step Time Lambda 22977500 459550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09440e+03 1.22123e+04 2.31090e+01 5.35669e+01 -9.07097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49491e+04 -1.52258e+04 -1.25501e+05 3.06513e+04 -9.48499e+04 Temperature Pressure (bar) Constr. rmsd 2.93194e+02 -2.63337e+00 1.93710e-04 DD step 22977999 load imb.: force 20.5% Step Time Lambda 22978000 459560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15025e+03 1.21987e+04 2.08784e+01 6.34409e+01 -9.14309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45810e+04 -1.52689e+04 -1.25848e+05 3.12679e+04 -9.45796e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 1.58298e+01 1.89189e-04 DD step 22978499 load imb.: force 18.2% Step Time Lambda 22978500 459570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08905e+03 1.23807e+04 4.17567e+01 6.43960e+01 -9.10341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45909e+04 -1.52652e+04 -1.25314e+05 3.15664e+04 -9.37479e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 3.73293e+01 1.86745e-04 DD step 22978999 load imb.: force 19.3% Step Time Lambda 22979000 459580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14759e+03 1.19855e+04 4.10434e+01 7.07774e+01 -9.09904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46993e+04 -1.51157e+04 -1.25561e+05 3.15956e+04 -9.39650e+04 Temperature Pressure (bar) Constr. rmsd 3.02227e+02 -9.13713e+01 1.92192e-04 DD step 22979499 load imb.: force 19.7% Step Time Lambda 22979500 459590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05553e+03 1.22360e+04 3.41601e+01 5.73356e+01 -9.07506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48226e+04 -1.51253e+04 -1.25315e+05 3.12795e+04 -9.40360e+04 Temperature Pressure (bar) Constr. rmsd 2.99204e+02 3.20863e+00 1.97372e-04 DD step 22979999 load imb.: force 20.8% Step Time Lambda 22980000 459600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88109e+03 1.22433e+04 2.61994e+01 5.36278e+01 -9.19196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41708e+04 -1.52045e+04 -1.26091e+05 3.14572e+04 -9.46335e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 -1.09247e+02 1.83224e-04 DD step 22980499 load imb.: force 16.9% Step Time Lambda 22980500 459610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05053e+03 1.22672e+04 3.22049e+01 5.62649e+01 -9.15663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49859e+04 -1.50958e+04 -1.26242e+05 3.10519e+04 -9.51900e+04 Temperature Pressure (bar) Constr. rmsd 2.97026e+02 -1.83955e+01 1.97631e-04 DD step 22980999 load imb.: force 20.9% Step Time Lambda 22981000 459620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93929e+03 1.23032e+04 4.11107e+01 5.71675e+01 -9.11738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44281e+04 -1.52848e+04 -1.25546e+05 3.08204e+04 -9.47255e+04 Temperature Pressure (bar) Constr. rmsd 2.94812e+02 -3.57316e+01 1.87623e-04 DD step 22981499 load imb.: force 18.7% Step Time Lambda 22981500 459630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05375e+03 1.23539e+04 2.02799e+01 7.00789e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58015e+04 -1.52723e+04 -1.26766e+05 3.09465e+04 -9.58198e+04 Temperature Pressure (bar) Constr. rmsd 2.96019e+02 8.64043e+01 1.85904e-04 DD step 22981999 load imb.: force 19.1% Step Time Lambda 22982000 459640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01575e+03 1.22266e+04 4.22067e+01 5.97098e+01 -9.14069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47115e+04 -1.52860e+04 -1.26060e+05 3.13653e+04 -9.46949e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 5.58005e+01 1.98759e-04 DD step 22982499 load imb.: force 24.4% Step Time Lambda 22982500 459650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19842e+03 1.21519e+04 1.83949e+01 5.03078e+01 -9.16331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45191e+04 -1.52023e+04 -1.25935e+05 3.13046e+04 -9.46308e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 -1.02061e+02 1.92839e-04 DD step 22982999 load imb.: force 19.3% Step Time Lambda 22983000 459660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04178e+03 1.23265e+04 2.54372e+01 7.27406e+01 -9.17481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41114e+04 -1.51852e+04 -1.25578e+05 3.16717e+04 -9.39066e+04 Temperature Pressure (bar) Constr. rmsd 3.02955e+02 -6.37409e+01 2.01491e-04 DD step 22983499 load imb.: force 21.3% Step Time Lambda 22983500 459670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06183e+03 1.19695e+04 2.68762e+01 7.54434e+01 -9.18698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39349e+04 -1.50613e+04 -1.25732e+05 3.13507e+04 -9.43816e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 -4.66870e+01 1.84717e-04 DD step 22983999 load imb.: force 20.6% Step Time Lambda 22984000 459680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87477e+03 1.21885e+04 2.96535e+01 8.09055e+01 -9.15130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49115e+04 -1.52256e+04 -1.26476e+05 3.14887e+04 -9.49875e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -6.38995e+01 1.94597e-04 DD step 22984499 load imb.: force 19.6% Step Time Lambda 22984500 459690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25544e+03 1.20949e+04 3.50137e+01 7.93069e+01 -9.11664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46347e+04 -1.52679e+04 -1.25604e+05 3.14106e+04 -9.41937e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 9.56675e+01 1.92625e-04 DD step 22984999 load imb.: force 19.6% Step Time Lambda 22985000 459700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05903e+03 1.22460e+04 2.67014e+01 4.88612e+01 -9.11957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43851e+04 -1.52173e+04 -1.25417e+05 3.13750e+04 -9.40425e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 9.46183e+00 2.06228e-04 DD step 22985499 load imb.: force 17.4% Step Time Lambda 22985500 459710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98886e+03 1.22954e+04 2.92263e+01 5.29301e+01 -9.12420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49822e+04 -1.52069e+04 -1.26065e+05 3.13349e+04 -9.47297e+04 Temperature Pressure (bar) Constr. rmsd 2.99734e+02 4.30153e+01 1.98548e-04 DD step 22985999 load imb.: force 20.4% Step Time Lambda 22986000 459720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25252e+03 1.21830e+04 3.05739e+01 4.40631e+01 -9.09950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48664e+04 -1.53005e+04 -1.25652e+05 3.14854e+04 -9.41664e+04 Temperature Pressure (bar) Constr. rmsd 3.01173e+02 2.53516e+01 1.89704e-04 DD step 22986499 load imb.: force 20.8% Step Time Lambda 22986500 459730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11713e+03 1.20773e+04 2.89045e+01 4.96574e+01 -9.15787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46474e+04 -1.51830e+04 -1.26136e+05 3.17114e+04 -9.44248e+04 Temperature Pressure (bar) Constr. rmsd 3.03335e+02 -4.65642e+01 2.03133e-04 DD step 22986999 load imb.: force 17.7% Step Time Lambda 22987000 459740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03021e+03 1.22380e+04 5.27804e+01 6.39693e+01 -9.16569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43914e+04 -1.50876e+04 -1.25751e+05 3.17031e+04 -9.40478e+04 Temperature Pressure (bar) Constr. rmsd 3.03255e+02 -3.43584e+01 2.11635e-04 DD step 22987499 load imb.: force 17.4% Step Time Lambda 22987500 459750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33868e+03 1.25030e+04 3.47694e+01 6.35059e+01 -9.13860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42968e+04 -1.54340e+04 -1.25177e+05 3.14682e+04 -9.37087e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 -2.47366e+01 2.07110e-04 DD step 22987999 load imb.: force 22.9% Step Time Lambda 22988000 459760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91925e+03 1.22056e+04 2.36097e+01 7.17481e+01 -9.12390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51444e+04 -1.52753e+04 -1.26438e+05 3.10697e+04 -9.53688e+04 Temperature Pressure (bar) Constr. rmsd 2.97197e+02 -6.67538e+00 1.86830e-04 DD step 22988499 load imb.: force 18.1% Step Time Lambda 22988500 459770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12554e+03 1.21259e+04 4.46428e+01 5.91745e+01 -9.12964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47519e+04 -1.52785e+04 -1.25972e+05 3.12372e+04 -9.47344e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 3.78116e+01 1.98269e-04 DD step 22988999 load imb.: force 21.0% Step Time Lambda 22989000 459780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03464e+03 1.23389e+04 2.92542e+01 5.41300e+01 -9.15118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49350e+04 -1.53119e+04 -1.26302e+05 3.13270e+04 -9.49748e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 -7.86387e+01 1.96790e-04 DD step 22989499 load imb.: force 18.3% Step Time Lambda 22989500 459790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10981e+03 1.23062e+04 2.82819e+01 8.11963e+01 -9.15728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48931e+04 -1.53060e+04 -1.26246e+05 3.12156e+04 -9.50308e+04 Temperature Pressure (bar) Constr. rmsd 2.98592e+02 -3.44794e+01 1.92967e-04 DD step 22989999 load imb.: force 19.9% Step Time Lambda 22990000 459800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14788e+03 1.21563e+04 2.55068e+01 4.94532e+01 -9.16334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45562e+04 -1.51455e+04 -1.25956e+05 3.12598e+04 -9.46962e+04 Temperature Pressure (bar) Constr. rmsd 2.99015e+02 -2.47682e+01 1.89548e-04 DD step 22990499 load imb.: force 18.8% Step Time Lambda 22990500 459810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17510e+03 1.21659e+04 2.07232e+01 9.16187e+01 -9.17772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49602e+04 -1.53681e+04 -1.26652e+05 3.13284e+04 -9.53237e+04 Temperature Pressure (bar) Constr. rmsd 2.99671e+02 -7.40987e+00 1.93218e-04 DD step 22990999 load imb.: force 22.4% Step Time Lambda 22991000 459820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04589e+03 1.22141e+04 2.19158e+01 5.84498e+01 -9.10719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43915e+04 -1.52604e+04 -1.25383e+05 3.11485e+04 -9.42349e+04 Temperature Pressure (bar) Constr. rmsd 2.97951e+02 8.72869e+00 1.91223e-04 DD step 22991499 load imb.: force 18.1% Step Time Lambda 22991500 459830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28891e+03 1.21197e+04 2.98904e+01 6.91139e+01 -9.14649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42756e+04 -1.51805e+04 -1.25413e+05 3.10056e+04 -9.44078e+04 Temperature Pressure (bar) Constr. rmsd 2.96584e+02 -5.63527e+01 1.95402e-04 DD step 22991999 load imb.: force 18.6% Step Time Lambda 22992000 459840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14668e+03 1.21079e+04 3.08543e+01 7.30081e+01 -9.12281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43738e+04 -1.52786e+04 -1.25522e+05 3.17858e+04 -9.37363e+04 Temperature Pressure (bar) Constr. rmsd 3.04046e+02 2.83416e+00 2.06170e-04 DD step 22992499 load imb.: force 25.4% Step Time Lambda 22992500 459850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98881e+03 1.20969e+04 2.29150e+01 6.45320e+01 -9.12491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46975e+04 -1.52328e+04 -1.26006e+05 3.14514e+04 -9.45548e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 3.41875e+01 1.93601e-04 DD step 22992999 load imb.: force 19.9% Step Time Lambda 22993000 459860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21668e+03 1.23375e+04 2.76282e+01 6.55978e+01 -9.10898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49754e+04 -1.53976e+04 -1.25815e+05 3.12468e+04 -9.45686e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 2.96028e+01 1.94172e-04 DD step 22993499 load imb.: force 18.0% Step Time Lambda 22993500 459870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05333e+03 1.23230e+04 1.60649e+01 6.86756e+01 -9.17433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54295e+04 -1.54947e+04 -1.27206e+05 3.12739e+04 -9.59326e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 3.76582e-01 2.00813e-04 DD step 22993999 load imb.: force 18.1% Step Time Lambda 22994000 459880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20621e+03 1.20263e+04 2.61337e+01 7.78132e+01 -9.09786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42067e+04 -1.52491e+04 -1.25098e+05 3.15718e+04 -9.35261e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 -4.48721e+01 1.92870e-04 DD step 22994499 load imb.: force 16.8% Step Time Lambda 22994500 459890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17305e+03 1.21533e+04 1.81386e+01 5.02813e+01 -9.14939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48832e+04 -1.54119e+04 -1.26394e+05 3.10054e+04 -9.53888e+04 Temperature Pressure (bar) Constr. rmsd 2.96582e+02 -2.76699e+00 1.88203e-04 Writing checkpoint, step 22994670 at Fri Nov 28 04:17:35 2014 DD step 22994999 load imb.: force 17.4% Step Time Lambda 22995000 459900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93409e+03 1.23112e+04 3.53975e+01 5.19729e+01 -9.13299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50334e+04 -1.53603e+04 -1.26391e+05 3.10775e+04 -9.53134e+04 Temperature Pressure (bar) Constr. rmsd 2.97272e+02 3.04759e+01 1.89924e-04 DD step 22995499 load imb.: force 18.6% Step Time Lambda 22995500 459910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02730e+03 1.22441e+04 4.13219e+01 4.88320e+01 -9.13087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50146e+04 -1.53836e+04 -1.26345e+05 3.09697e+04 -9.53756e+04 Temperature Pressure (bar) Constr. rmsd 2.96241e+02 1.55447e+01 1.96796e-04 DD step 22995999 load imb.: force 19.3% Step Time Lambda 22996000 459920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08361e+03 1.24015e+04 4.47241e+01 6.11224e+01 -9.14656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47942e+04 -1.53716e+04 -1.26041e+05 3.12988e+04 -9.47417e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 -7.79110e+01 1.95047e-04 DD step 22996499 load imb.: force 20.9% Step Time Lambda 22996500 459930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15676e+03 1.21387e+04 3.41012e+01 6.45314e+01 -9.14438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43201e+04 -1.52313e+04 -1.25601e+05 3.17020e+04 -9.38991e+04 Temperature Pressure (bar) Constr. rmsd 3.03245e+02 -5.91079e+01 1.89271e-04 DD step 22996999 load imb.: force 21.3% Step Time Lambda 22997000 459940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12666e+03 1.21569e+04 3.90393e+01 7.10821e+01 -9.11685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47119e+04 -1.53826e+04 -1.25869e+05 3.10295e+04 -9.48398e+04 Temperature Pressure (bar) Constr. rmsd 2.96812e+02 8.56161e+00 2.03612e-04 DD step 22997499 load imb.: force 20.1% Step Time Lambda 22997500 459950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03262e+03 1.21454e+04 2.75535e+01 5.50696e+01 -9.12703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40350e+04 -1.51970e+04 -1.25242e+05 3.10719e+04 -9.41698e+04 Temperature Pressure (bar) Constr. rmsd 2.97218e+02 -8.14114e+01 2.03310e-04 DD step 22997999 load imb.: force 20.3% Step Time Lambda 22998000 459960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02465e+03 1.23851e+04 2.30552e+01 4.32174e+01 -9.17595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43598e+04 -1.51704e+04 -1.25814e+05 3.16829e+04 -9.41307e+04 Temperature Pressure (bar) Constr. rmsd 3.03063e+02 -3.76155e+00 2.08897e-04 DD step 22998499 load imb.: force 22.5% Step Time Lambda 22998500 459970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09924e+03 1.21565e+04 3.42684e+01 5.73657e+01 -9.12047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52591e+04 -1.52566e+04 -1.26373e+05 3.12882e+04 -9.50848e+04 Temperature Pressure (bar) Constr. rmsd 2.99287e+02 2.77290e+01 1.96861e-04 DD step 22998999 load imb.: force 22.1% Step Time Lambda 22999000 459980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10712e+03 1.22934e+04 2.22730e+01 7.22953e+01 -9.09896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48824e+04 -1.52589e+04 -1.25636e+05 3.12575e+04 -9.43784e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 6.70936e+01 1.90793e-04 DD step 22999499 load imb.: force 18.5% Step Time Lambda 22999500 459990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86346e+03 1.21083e+04 2.10907e+01 4.32983e+01 -9.09184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43633e+04 -1.50324e+04 -1.25278e+05 3.18367e+04 -9.34413e+04 Temperature Pressure (bar) Constr. rmsd 3.04533e+02 1.23472e+02 1.91941e-04 DD step 22999999 load imb.: force 23.0% Step Time Lambda 23000000 460000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93812e+03 1.21327e+04 3.27355e+01 6.62677e+01 -9.07726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48726e+04 -1.52979e+04 -1.25773e+05 3.13727e+04 -9.44006e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 -4.19062e+01 1.97244e-04 DD step 23000499 load imb.: force 22.4% Step Time Lambda 23000500 460010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10765e+03 1.23231e+04 1.99263e+01 5.07982e+01 -9.10001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51340e+04 -1.52477e+04 -1.25880e+05 3.14340e+04 -9.44463e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 1.02837e+02 1.98103e-04 DD step 23000999 load imb.: force 20.8% Step Time Lambda 23001000 460020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09896e+03 1.20974e+04 2.08547e+01 5.81226e+01 -9.14710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44928e+04 -1.52698e+04 -1.25958e+05 3.16167e+04 -9.43416e+04 Temperature Pressure (bar) Constr. rmsd 3.02429e+02 3.65280e+01 2.00007e-04 DD step 23001499 load imb.: force 20.9% Step Time Lambda 23001500 460030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98317e+03 1.22081e+04 3.13883e+01 5.00680e+01 -9.11852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46641e+04 -1.51532e+04 -1.25730e+05 3.14201e+04 -9.43097e+04 Temperature Pressure (bar) Constr. rmsd 3.00549e+02 4.32733e-02 1.97963e-04 DD step 23001999 load imb.: force 20.6% Step Time Lambda 23002000 460040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97277e+03 1.22916e+04 2.53363e+01 7.15848e+01 -9.07400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42510e+04 -1.51552e+04 -1.24785e+05 3.08614e+04 -9.39236e+04 Temperature Pressure (bar) Constr. rmsd 2.95204e+02 -2.90331e+01 1.89635e-04 DD step 23002499 load imb.: force 20.9% Step Time Lambda 23002500 460050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07751e+03 1.21654e+04 2.96856e+01 5.60575e+01 -9.11663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48566e+04 -1.52925e+04 -1.25987e+05 3.16066e+04 -9.43800e+04 Temperature Pressure (bar) Constr. rmsd 3.02333e+02 8.66578e+01 1.99716e-04 DD step 23002999 load imb.: force 20.4% Step Time Lambda 23003000 460060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17606e+03 1.21603e+04 2.03799e+01 5.32421e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44725e+04 -1.52689e+04 -1.25345e+05 3.16722e+04 -9.36732e+04 Temperature Pressure (bar) Constr. rmsd 3.02960e+02 -7.31222e+00 1.94820e-04 DD step 23003499 load imb.: force 22.1% Step Time Lambda 23003500 460070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11085e+03 1.23257e+04 3.20163e+01 6.80453e+01 -9.08059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50217e+04 -1.52941e+04 -1.25585e+05 3.18712e+04 -9.37140e+04 Temperature Pressure (bar) Constr. rmsd 3.04863e+02 1.00853e+01 2.00666e-04 DD step 23003999 load imb.: force 18.6% Step Time Lambda 23004000 460080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96105e+03 1.21920e+04 2.65584e+01 5.92775e+01 -9.10658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47886e+04 -1.52531e+04 -1.25869e+05 3.15313e+04 -9.43373e+04 Temperature Pressure (bar) Constr. rmsd 3.01612e+02 -2.54426e+01 1.94053e-04 DD step 23004499 load imb.: force 19.4% Step Time Lambda 23004500 460090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27178e+03 1.21283e+04 2.64415e+01 4.80063e+01 -9.12992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48321e+04 -1.52911e+04 -1.25948e+05 3.16781e+04 -9.42698e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 -9.45073e+01 1.90198e-04 DD step 23004999 load imb.: force 22.4% Step Time Lambda 23005000 460100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93874e+03 1.23435e+04 4.73670e+01 6.85233e+01 -9.08555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55281e+04 -1.52467e+04 -1.26232e+05 3.13073e+04 -9.49248e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 3.62771e+01 1.89578e-04 DD step 23005499 load imb.: force 20.8% Step Time Lambda 23005500 460110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09111e+03 1.21632e+04 2.65998e+01 6.32865e+01 -9.11518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45345e+04 -1.52205e+04 -1.25563e+05 3.15935e+04 -9.39692e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 8.82299e+00 1.92874e-04 DD step 23005999 load imb.: force 19.3% Step Time Lambda 23006000 460120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94271e+03 1.20452e+04 2.07127e+01 4.11966e+01 -9.15146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42378e+04 -1.50416e+04 -1.25744e+05 3.13345e+04 -9.44098e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 -3.46117e+01 2.14726e-04 DD step 23006499 load imb.: force 21.8% Step Time Lambda 23006500 460130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88044e+03 1.24210e+04 1.75673e+01 7.48601e+01 -9.07076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50119e+04 -1.53463e+04 -1.25672e+05 3.13776e+04 -9.42942e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 3.13008e+01 1.92878e-04 DD step 23006999 load imb.: force 22.1% Step Time Lambda 23007000 460140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13924e+03 1.21599e+04 3.02187e+01 8.20483e+01 -9.09857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48844e+04 -1.53780e+04 -1.25837e+05 3.13313e+04 -9.45053e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 7.25808e+00 1.95404e-04 DD step 23007499 load imb.: force 23.2% Step Time Lambda 23007500 460150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89743e+03 1.21646e+04 3.16531e+01 8.32918e+01 -9.07514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50606e+04 -1.51191e+04 -1.25754e+05 3.18337e+04 -9.39204e+04 Temperature Pressure (bar) Constr. rmsd 3.04505e+02 1.83924e+01 1.89297e-04 DD step 23007999 load imb.: force 20.3% Step Time Lambda 23008000 460160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12852e+03 1.22678e+04 1.77063e+01 7.11613e+01 -9.12999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45907e+04 -1.53144e+04 -1.25720e+05 3.14734e+04 -9.42464e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 -2.02737e+01 2.08440e-04 DD step 23008499 load imb.: force 16.4% Step Time Lambda 23008500 460170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06742e+03 1.22136e+04 2.47222e+01 5.65747e+01 -9.13084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44341e+04 -1.50657e+04 -1.25446e+05 3.07931e+04 -9.46528e+04 Temperature Pressure (bar) Constr. rmsd 2.94551e+02 -7.30338e+01 1.87969e-04 DD step 23008999 load imb.: force 21.8% Step Time Lambda 23009000 460180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21898e+03 1.22776e+04 1.98540e+01 5.15495e+01 -9.11518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46758e+04 -1.52161e+04 -1.25476e+05 3.16484e+04 -9.38274e+04 Temperature Pressure (bar) Constr. rmsd 3.02732e+02 4.28324e+00 2.05810e-04 DD step 23009499 load imb.: force 18.9% Step Time Lambda 23009500 460190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26347e+03 1.22357e+04 2.91718e+01 6.50181e+01 -9.11135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48255e+04 -1.52646e+04 -1.25610e+05 3.14965e+04 -9.41138e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 4.03180e+01 2.04079e-04 DD step 23009999 load imb.: force 21.4% Step Time Lambda 23010000 460200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95143e+03 1.20990e+04 2.59597e+01 8.23159e+01 -9.10309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46100e+04 -1.50326e+04 -1.25515e+05 3.14584e+04 -9.40564e+04 Temperature Pressure (bar) Constr. rmsd 3.00915e+02 1.50124e+02 1.94196e-04 DD step 23010499 load imb.: force 17.4% Step Time Lambda 23010500 460210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07372e+03 1.21558e+04 2.44869e+01 4.74095e+01 -9.10191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44745e+04 -1.52467e+04 -1.25439e+05 3.12598e+04 -9.41793e+04 Temperature Pressure (bar) Constr. rmsd 2.99015e+02 -4.20932e+01 1.79673e-04 DD step 23010999 load imb.: force 22.5% Step Time Lambda 23011000 460220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98316e+03 1.23236e+04 1.76407e+01 7.45060e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51048e+04 -1.51339e+04 -1.25873e+05 3.10303e+04 -9.48426e+04 Temperature Pressure (bar) Constr. rmsd 2.96820e+02 3.92221e+00 1.90343e-04 DD step 23011499 load imb.: force 20.5% Step Time Lambda 23011500 460230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94221e+03 1.20905e+04 4.21709e+01 4.82702e+01 -9.14128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48546e+04 -1.51212e+04 -1.26265e+05 3.15293e+04 -9.47362e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 4.73191e+01 1.94318e-04 DD step 23011999 load imb.: force 22.6% Step Time Lambda 23012000 460240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97117e+03 1.21701e+04 2.75609e+01 5.71310e+01 -9.11351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48138e+04 -1.49766e+04 -1.25700e+05 3.16143e+04 -9.40853e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 3.01858e+01 1.91373e-04 DD step 23012499 load imb.: force 21.0% Step Time Lambda 23012500 460250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12027e+03 1.20534e+04 3.44890e+01 5.28964e+01 -9.18450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45440e+04 -1.51572e+04 -1.26285e+05 3.11668e+04 -9.51183e+04 Temperature Pressure (bar) Constr. rmsd 2.98126e+02 6.46812e+01 1.88089e-04 DD step 23012999 load imb.: force 17.8% Step Time Lambda 23013000 460260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97997e+03 1.20565e+04 3.73592e+01 5.70147e+01 -9.08436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46380e+04 -1.50829e+04 -1.25434e+05 3.11276e+04 -9.43061e+04 Temperature Pressure (bar) Constr. rmsd 2.97751e+02 7.92416e+01 1.94235e-04 DD step 23013499 load imb.: force 19.3% Step Time Lambda 23013500 460270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15262e+03 1.22747e+04 3.68742e+01 5.32749e+01 -9.09036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51122e+04 -1.51757e+04 -1.25674e+05 3.14520e+04 -9.42221e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 7.04383e+00 2.09428e-04 DD step 23013999 load imb.: force 21.5% Step Time Lambda 23014000 460280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98507e+03 1.22404e+04 2.78925e+01 6.12111e+01 -9.10959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53423e+04 -1.53134e+04 -1.26437e+05 3.08906e+04 -9.55463e+04 Temperature Pressure (bar) Constr. rmsd 2.95484e+02 1.18766e+02 1.92663e-04 DD step 23014499 load imb.: force 19.9% Step Time Lambda 23014500 460290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05045e+03 1.24444e+04 2.46301e+01 7.74811e+01 -9.14338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49391e+04 -1.53172e+04 -1.26093e+05 3.11899e+04 -9.49031e+04 Temperature Pressure (bar) Constr. rmsd 2.98347e+02 9.18790e-01 1.85699e-04 DD step 23014999 load imb.: force 19.0% Step Time Lambda 23015000 460300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00131e+03 1.23759e+04 2.75709e+01 6.54737e+01 -9.16354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47155e+04 -1.52820e+04 -1.26163e+05 3.12317e+04 -9.49310e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 -1.63586e+01 1.93691e-04 DD step 23015499 load imb.: force 19.3% Step Time Lambda 23015500 460310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01306e+03 1.21362e+04 3.45888e+01 4.87640e+01 -9.15075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45697e+04 -1.50587e+04 -1.25903e+05 3.17079e+04 -9.41954e+04 Temperature Pressure (bar) Constr. rmsd 3.03302e+02 2.44452e+01 2.03251e-04 DD step 23015999 load imb.: force 21.5% Step Time Lambda 23016000 460320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99003e+03 1.21602e+04 3.12067e+01 5.50522e+01 -9.13068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42244e+04 -1.51232e+04 -1.25418e+05 3.11187e+04 -9.42992e+04 Temperature Pressure (bar) Constr. rmsd 2.97666e+02 -1.14867e+01 1.97602e-04 DD step 23016499 load imb.: force 19.6% Step Time Lambda 23016500 460330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92752e+03 1.24348e+04 4.59578e+01 4.91531e+01 -9.13990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51847e+04 -1.53052e+04 -1.26431e+05 3.14975e+04 -9.49339e+04 Temperature Pressure (bar) Constr. rmsd 3.01289e+02 4.63261e+00 2.04372e-04 DD step 23016999 load imb.: force 18.9% Step Time Lambda 23017000 460340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22180e+03 1.23170e+04 3.06160e+01 7.00677e+01 -9.10007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47505e+04 -1.53329e+04 -1.25445e+05 3.14526e+04 -9.39920e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 5.36048e+01 1.92387e-04 DD step 23017499 load imb.: force 21.3% Step Time Lambda 23017500 460350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02684e+03 1.22948e+04 1.98720e+01 5.46139e+01 -9.06219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48913e+04 -1.52957e+04 -1.25413e+05 3.16964e+04 -9.37164e+04 Temperature Pressure (bar) Constr. rmsd 3.03192e+02 -6.88449e+01 1.96723e-04 DD step 23017999 load imb.: force 20.1% Step Time Lambda 23018000 460360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94973e+03 1.21998e+04 2.28782e+01 8.88719e+01 -9.12259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38194e+04 -1.51464e+04 -1.24930e+05 3.15688e+04 -9.33616e+04 Temperature Pressure (bar) Constr. rmsd 3.01971e+02 -3.35363e+01 1.92368e-04 DD step 23018499 load imb.: force 20.8% Step Time Lambda 23018500 460370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02885e+03 1.22367e+04 3.31103e+01 6.39411e+01 -9.08194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51265e+04 -1.52979e+04 -1.25881e+05 3.13340e+04 -9.45472e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 5.85917e+01 1.92693e-04 DD step 23018999 load imb.: force 19.1% Step Time Lambda 23019000 460380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02600e+03 1.25903e+04 3.03338e+01 5.04450e+01 -9.09819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46767e+04 -1.52765e+04 -1.25238e+05 3.10464e+04 -9.41917e+04 Temperature Pressure (bar) Constr. rmsd 2.96974e+02 -7.46652e+01 2.06511e-04 DD step 23019499 load imb.: force 23.0% Step Time Lambda 23019500 460390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91921e+03 1.23779e+04 2.81917e+01 6.17874e+01 -9.09728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49416e+04 -1.51208e+04 -1.25648e+05 3.10475e+04 -9.46006e+04 Temperature Pressure (bar) Constr. rmsd 2.96985e+02 6.41697e+00 1.94032e-04 DD step 23019999 load imb.: force 20.0% Step Time Lambda 23020000 460400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83060e+03 1.23245e+04 4.26449e+01 5.51491e+01 -9.09088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47684e+04 -1.51805e+04 -1.25605e+05 3.16161e+04 -9.39888e+04 Temperature Pressure (bar) Constr. rmsd 3.02423e+02 3.45314e+01 1.99402e-04 DD step 23020499 load imb.: force 19.6% Step Time Lambda 23020500 460410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97077e+03 1.21965e+04 3.67598e+01 6.95114e+01 -9.04789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44704e+04 -1.51261e+04 -1.24802e+05 3.11986e+04 -9.36031e+04 Temperature Pressure (bar) Constr. rmsd 2.98430e+02 8.15166e+01 1.91620e-04 DD step 23020999 load imb.: force 15.8% Step Time Lambda 23021000 460420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08247e+03 1.22876e+04 2.42668e+01 6.14841e+01 -9.06099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46206e+04 -1.51486e+04 -1.24923e+05 3.16113e+04 -9.33120e+04 Temperature Pressure (bar) Constr. rmsd 3.02377e+02 2.76019e+01 1.95720e-04 DD step 23021499 load imb.: force 20.2% Step Time Lambda 23021500 460430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20359e+03 1.23919e+04 2.44066e+01 6.53734e+01 -9.09924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40958e+04 -1.52692e+04 -1.24672e+05 3.12615e+04 -9.34106e+04 Temperature Pressure (bar) Constr. rmsd 2.99031e+02 -1.39976e+02 1.94386e-04 DD step 23021999 load imb.: force 20.3% Step Time Lambda 23022000 460440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26987e+03 1.23439e+04 1.52904e+01 5.04024e+01 -9.12260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44817e+04 -1.52506e+04 -1.25279e+05 3.16187e+04 -9.36601e+04 Temperature Pressure (bar) Constr. rmsd 3.02448e+02 7.01339e+01 1.94291e-04 DD step 23022499 load imb.: force 19.8% Step Time Lambda 23022500 460450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82166e+03 1.22582e+04 2.70169e+01 6.08480e+01 -9.15321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49797e+04 -1.52343e+04 -1.26578e+05 3.14721e+04 -9.51063e+04 Temperature Pressure (bar) Constr. rmsd 3.01046e+02 -6.50965e+01 2.01543e-04 DD step 23022999 load imb.: force 23.6% Step Time Lambda 23023000 460460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21623e+03 1.23170e+04 2.36527e+01 6.95060e+01 -9.09620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50705e+04 -1.53798e+04 -1.25786e+05 3.18208e+04 -9.39651e+04 Temperature Pressure (bar) Constr. rmsd 3.04382e+02 7.92364e+01 1.99186e-04 DD step 23023499 load imb.: force 19.3% Step Time Lambda 23023500 460470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09764e+03 1.22104e+04 1.74826e+01 6.84285e+01 -9.05872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51840e+04 -1.51481e+04 -1.25525e+05 3.12697e+04 -9.42557e+04 Temperature Pressure (bar) Constr. rmsd 2.99110e+02 9.44364e+01 1.98351e-04 DD step 23023999 load imb.: force 18.1% Step Time Lambda 23024000 460480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88217e+03 1.20733e+04 2.31811e+01 5.91737e+01 -9.11239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43565e+04 -1.50770e+04 -1.25520e+05 3.18047e+04 -9.37148e+04 Temperature Pressure (bar) Constr. rmsd 3.04228e+02 8.65079e+01 1.93275e-04 DD step 23024499 load imb.: force 20.1% Step Time Lambda 23024500 460490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98016e+03 1.23562e+04 2.45674e+01 4.99180e+01 -9.13327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49953e+04 -1.51521e+04 -1.26069e+05 3.13382e+04 -9.47310e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 -4.50539e+00 2.02843e-04 DD step 23024999 load imb.: force 18.5% Step Time Lambda 23025000 460500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99551e+03 1.21890e+04 1.94490e+01 4.22065e+01 -9.13663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40469e+04 -1.51274e+04 -1.25295e+05 3.21485e+04 -9.31460e+04 Temperature Pressure (bar) Constr. rmsd 3.07516e+02 -9.46889e+01 1.99207e-04 DD step 23025499 load imb.: force 20.3% Step Time Lambda 23025500 460510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20424e+03 1.24277e+04 2.65063e+01 6.95482e+01 -9.11246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47041e+04 -1.53605e+04 -1.25461e+05 3.20450e+04 -9.34162e+04 Temperature Pressure (bar) Constr. rmsd 3.06526e+02 -7.64105e+01 1.93782e-04 DD step 23025999 load imb.: force 18.5% Step Time Lambda 23026000 460520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87282e+03 1.21745e+04 2.84632e+01 6.08681e+01 -9.09544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39475e+04 -1.52046e+04 -1.24970e+05 3.11863e+04 -9.37835e+04 Temperature Pressure (bar) Constr. rmsd 2.98312e+02 -4.57573e+01 1.96438e-04 DD step 23026499 load imb.: force 21.6% Step Time Lambda 23026500 460530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04760e+03 1.23191e+04 2.13640e+01 6.79347e+01 -9.14061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49067e+04 -1.50323e+04 -1.25889e+05 3.18312e+04 -9.40578e+04 Temperature Pressure (bar) Constr. rmsd 3.04481e+02 1.54233e+01 1.92781e-04 DD step 23026999 load imb.: force 20.7% Step Time Lambda 23027000 460540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13115e+03 1.22288e+04 2.63174e+01 5.93838e+01 -9.10347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52910e+04 -1.52247e+04 -1.26105e+05 3.11963e+04 -9.49085e+04 Temperature Pressure (bar) Constr. rmsd 2.98408e+02 3.52927e+01 2.00456e-04 DD step 23027499 load imb.: force 19.7% Step Time Lambda 23027500 460550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09098e+03 1.24293e+04 1.87630e+01 6.36642e+01 -9.09061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48906e+04 -1.52685e+04 -1.25462e+05 3.13426e+04 -9.41198e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 -2.37279e+01 1.95260e-04 DD step 23027999 load imb.: force 19.9% Step Time Lambda 23028000 460560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25771e+03 1.21090e+04 2.02855e+01 6.11355e+01 -9.14503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45808e+04 -1.52541e+04 -1.25837e+05 3.16059e+04 -9.42312e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 3.90305e+01 1.92020e-04 DD step 23028499 load imb.: force 17.5% Step Time Lambda 23028500 460570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15475e+03 1.23148e+04 3.66053e+01 7.46043e+01 -9.13113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47333e+04 -1.54133e+04 -1.25877e+05 3.16439e+04 -9.42333e+04 Temperature Pressure (bar) Constr. rmsd 3.02689e+02 -4.29726e+00 1.97468e-04 DD step 23028999 load imb.: force 21.1% Step Time Lambda 23029000 460580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99291e+03 1.23710e+04 2.02660e+01 7.24479e+01 -9.06259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53107e+04 -1.53790e+04 -1.25859e+05 3.13968e+04 -9.44621e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 8.78292e+01 1.94103e-04 DD step 23029499 load imb.: force 23.2% Step Time Lambda 23029500 460590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06176e+03 1.22727e+04 2.82045e+01 4.65910e+01 -9.18821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48922e+04 -1.51920e+04 -1.26557e+05 3.15490e+04 -9.50080e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 -1.59080e+01 2.06128e-04 DD step 23029999 load imb.: force 21.4% Step Time Lambda 23030000 460600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12517e+03 1.22045e+04 2.72428e+01 8.19480e+01 -9.13153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48933e+04 -1.52059e+04 -1.25976e+05 3.15514e+04 -9.44242e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 1.67357e+01 1.98969e-04 DD step 23030499 load imb.: force 23.0% Step Time Lambda 23030500 460610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78008e+03 1.22182e+04 2.55980e+01 4.67390e+01 -9.09783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45495e+04 -1.50838e+04 -1.25541e+05 3.12018e+04 -9.43392e+04 Temperature Pressure (bar) Constr. rmsd 2.98461e+02 4.58233e+01 1.94125e-04 DD step 23030999 load imb.: force 18.9% Step Time Lambda 23031000 460620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24553e+03 1.23630e+04 3.69214e+01 6.68681e+01 -9.16394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46237e+04 -1.53217e+04 -1.25873e+05 3.13345e+04 -9.45381e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 4.61778e+00 2.05995e-04 DD step 23031499 load imb.: force 19.3% Step Time Lambda 23031500 460630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92437e+03 1.22746e+04 2.98102e+01 4.73360e+01 -9.15019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48660e+04 -1.52028e+04 -1.26295e+05 3.16736e+04 -9.46210e+04 Temperature Pressure (bar) Constr. rmsd 3.02974e+02 2.73352e+01 1.99848e-04 DD step 23031999 load imb.: force 18.1% Step Time Lambda 23032000 460640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86009e+03 1.22530e+04 3.17575e+01 4.76100e+01 -9.15031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47669e+04 -1.52771e+04 -1.26355e+05 3.10812e+04 -9.52736e+04 Temperature Pressure (bar) Constr. rmsd 2.97307e+02 -6.76337e+01 1.96941e-04 DD step 23032499 load imb.: force 17.7% Step Time Lambda 23032500 460650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89958e+03 1.19906e+04 1.87684e+01 8.00457e+01 -9.11223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46518e+04 -1.51667e+04 -1.25952e+05 3.11108e+04 -9.48409e+04 Temperature Pressure (bar) Constr. rmsd 2.97590e+02 -7.85909e+01 1.90381e-04 DD step 23032999 load imb.: force 18.4% Step Time Lambda 23033000 460660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11228e+03 1.20919e+04 2.63052e+01 6.45243e+01 -9.09996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41410e+04 -1.51645e+04 -1.25010e+05 3.11589e+04 -9.38511e+04 Temperature Pressure (bar) Constr. rmsd 2.98050e+02 1.45855e+01 1.92797e-04 DD step 23033499 load imb.: force 22.1% Step Time Lambda 23033500 460670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03503e+03 1.23267e+04 2.66345e+01 7.02485e+01 -9.06110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47507e+04 -1.52836e+04 -1.25187e+05 3.13335e+04 -9.38532e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 2.08291e+01 1.90260e-04 DD step 23033999 load imb.: force 26.0% Step Time Lambda 23034000 460680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03173e+03 1.24391e+04 2.74304e+01 8.68305e+01 -9.12992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47140e+04 -1.52494e+04 -1.25677e+05 3.15385e+04 -9.41389e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 -1.62367e+01 1.89698e-04 DD step 23034499 load imb.: force 16.0% Step Time Lambda 23034500 460690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96038e+03 1.22310e+04 1.35794e+01 7.91154e+01 -9.12081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49154e+04 -1.52181e+04 -1.26058e+05 3.16638e+04 -9.43939e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 -4.30956e+01 2.03722e-04 DD step 23034999 load imb.: force 22.3% Step Time Lambda 23035000 460700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99313e+03 1.22039e+04 3.93773e+01 5.48569e+01 -9.12992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45577e+04 -1.52298e+04 -1.25795e+05 3.10771e+04 -9.47183e+04 Temperature Pressure (bar) Constr. rmsd 2.97268e+02 -3.98794e+01 1.91925e-04 DD step 23035499 load imb.: force 17.6% Step Time Lambda 23035500 460710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04265e+03 1.22442e+04 2.18316e+01 6.18226e+01 -9.05441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48276e+04 -1.50423e+04 -1.25044e+05 3.15880e+04 -9.34555e+04 Temperature Pressure (bar) Constr. rmsd 3.02155e+02 -4.78574e+01 1.97307e-04 DD step 23035999 load imb.: force 17.3% Step Time Lambda 23036000 460720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06794e+03 1.21538e+04 4.04667e+01 6.69669e+01 -9.12524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41891e+04 -1.51217e+04 -1.25234e+05 3.17277e+04 -9.35064e+04 Temperature Pressure (bar) Constr. rmsd 3.03491e+02 -1.21845e+02 1.93473e-04 DD step 23036499 load imb.: force 18.8% Step Time Lambda 23036500 460730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95161e+03 1.23358e+04 2.99497e+01 5.57046e+01 -9.14773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46471e+04 -1.52436e+04 -1.25995e+05 3.13832e+04 -9.46118e+04 Temperature Pressure (bar) Constr. rmsd 3.00195e+02 7.00489e+01 1.96952e-04 DD step 23036999 load imb.: force 20.5% Step Time Lambda 23037000 460740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20239e+03 1.20517e+04 3.05661e+01 6.65997e+01 -9.12097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45803e+04 -1.51102e+04 -1.25549e+05 3.10563e+04 -9.44926e+04 Temperature Pressure (bar) Constr. rmsd 2.97069e+02 4.24231e+01 1.87939e-04 DD step 23037499 load imb.: force 16.3% Step Time Lambda 23037500 460750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93415e+03 1.20734e+04 3.51414e+01 8.25524e+01 -9.06121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47934e+04 -1.52825e+04 -1.25563e+05 3.13514e+04 -9.42113e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 -6.17039e+01 1.98464e-04 DD step 23037999 load imb.: force 19.5% Step Time Lambda 23038000 460760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00091e+03 1.21726e+04 3.01059e+01 4.99801e+01 -9.12782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48802e+04 -1.52689e+04 -1.26174e+05 3.19869e+04 -9.41868e+04 Temperature Pressure (bar) Constr. rmsd 3.05970e+02 5.58132e+01 2.03097e-04 DD step 23038499 load imb.: force 20.6% Step Time Lambda 23038500 460770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10008e+03 1.21777e+04 3.12890e+01 7.44129e+01 -9.08761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51807e+04 -1.52052e+04 -1.25879e+05 3.16540e+04 -9.42245e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 1.29839e+02 2.06431e-04 DD step 23038999 load imb.: force 16.7% Step Time Lambda 23039000 460780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14793e+03 1.21891e+04 3.07991e+01 5.51415e+01 -9.12999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42429e+04 -1.51072e+04 -1.25227e+05 3.15013e+04 -9.37259e+04 Temperature Pressure (bar) Constr. rmsd 3.01325e+02 -4.37253e+00 1.98243e-04 DD step 23039499 load imb.: force 21.4% Step Time Lambda 23039500 460790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11132e+03 1.21679e+04 2.87982e+01 5.71445e+01 -9.12181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48481e+04 -1.51212e+04 -1.25822e+05 3.13181e+04 -9.45041e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 -1.24786e+01 2.01169e-04 DD step 23039999 load imb.: force 18.8% Step Time Lambda 23040000 460800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08809e+03 1.20341e+04 2.12745e+01 6.43314e+01 -9.13429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47587e+04 -1.51939e+04 -1.26088e+05 3.16990e+04 -9.43886e+04 Temperature Pressure (bar) Constr. rmsd 3.03217e+02 -5.57155e+01 1.83752e-04 DD step 23040499 load imb.: force 19.0% Step Time Lambda 23040500 460810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07817e+03 1.22358e+04 3.20775e+01 5.47910e+01 -9.15473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43700e+04 -1.51621e+04 -1.25679e+05 3.09093e+04 -9.47693e+04 Temperature Pressure (bar) Constr. rmsd 2.95662e+02 6.04548e+01 1.94287e-04 DD step 23040999 load imb.: force 21.8% Step Time Lambda 23041000 460820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08669e+03 1.25254e+04 2.72889e+01 5.28942e+01 -9.09468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52862e+04 -1.52919e+04 -1.25833e+05 3.11756e+04 -9.46572e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 7.12677e+01 1.94817e-04 DD step 23041499 load imb.: force 19.2% Step Time Lambda 23041500 460830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97539e+03 1.23435e+04 2.58056e+01 7.10578e+01 -9.07443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49362e+04 -1.52169e+04 -1.25482e+05 3.13900e+04 -9.40916e+04 Temperature Pressure (bar) Constr. rmsd 3.00261e+02 -7.45891e+01 2.07953e-04 DD step 23041999 load imb.: force 16.8% Step Time Lambda 23042000 460840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89034e+03 1.22071e+04 2.78676e+01 5.69319e+01 -9.11477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50760e+04 -1.52736e+04 -1.26315e+05 3.13391e+04 -9.49760e+04 Temperature Pressure (bar) Constr. rmsd 2.99774e+02 -3.35732e+01 1.81834e-04 DD step 23042499 load imb.: force 20.4% Step Time Lambda 23042500 460850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12943e+03 1.21498e+04 3.88893e+01 5.53765e+01 -9.14843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48925e+04 -1.52700e+04 -1.26273e+05 3.10771e+04 -9.51963e+04 Temperature Pressure (bar) Constr. rmsd 2.97267e+02 5.92370e+00 1.93995e-04 DD step 23042999 load imb.: force 16.7% Step Time Lambda 23043000 460860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07612e+03 1.23705e+04 2.56510e+01 6.25630e+01 -9.13676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53453e+04 -1.53258e+04 -1.26504e+05 3.15854e+04 -9.49185e+04 Temperature Pressure (bar) Constr. rmsd 3.02130e+02 2.24414e+01 1.90125e-04 DD step 23043499 load imb.: force 18.3% Step Time Lambda 23043500 460870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25201e+03 1.20726e+04 2.66847e+01 5.34995e+01 -9.14876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45794e+04 -1.53199e+04 -1.25982e+05 3.21974e+04 -9.37847e+04 Temperature Pressure (bar) Constr. rmsd 3.07984e+02 9.17218e+01 2.04942e-04 DD step 23043999 load imb.: force 18.5% Step Time Lambda 23044000 460880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92943e+03 1.20985e+04 2.11805e+01 5.31279e+01 -9.11559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46092e+04 -1.53120e+04 -1.25975e+05 3.14751e+04 -9.44998e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 -1.05283e+02 1.94509e-04 DD step 23044499 load imb.: force 23.8% Step Time Lambda 23044500 460890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25249e+03 1.21637e+04 2.20151e+01 6.97881e+01 -9.10170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51108e+04 -1.52976e+04 -1.25917e+05 3.13691e+04 -9.45482e+04 Temperature Pressure (bar) Constr. rmsd 3.00060e+02 1.65060e+01 1.96281e-04 DD step 23044999 load imb.: force 20.3% Step Time Lambda 23045000 460900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42423e+03 1.24230e+04 1.48375e+01 7.77937e+01 -9.14726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50929e+04 -1.54912e+04 -1.26117e+05 3.17987e+04 -9.43182e+04 Temperature Pressure (bar) Constr. rmsd 3.04170e+02 4.49692e+01 2.05591e-04 DD step 23045499 load imb.: force 17.7% Step Time Lambda 23045500 460910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97059e+03 1.24403e+04 3.60752e+01 6.84555e+01 -9.07199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48776e+04 -1.53449e+04 -1.25427e+05 3.14380e+04 -9.39890e+04 Temperature Pressure (bar) Constr. rmsd 3.00720e+02 -9.36491e+01 1.96516e-04 DD step 23045999 load imb.: force 19.1% Step Time Lambda 23046000 460920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10788e+03 1.23583e+04 3.66811e+01 6.27183e+01 -9.11041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50466e+04 -1.53884e+04 -1.25973e+05 3.13526e+04 -9.46209e+04 Temperature Pressure (bar) Constr. rmsd 2.99903e+02 5.25597e+01 2.09349e-04 DD step 23046499 load imb.: force 17.5% Step Time Lambda 23046500 460930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34289e+03 1.21025e+04 3.11102e+01 6.08665e+01 -9.14228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40127e+04 -1.52720e+04 -1.25170e+05 3.12846e+04 -9.38856e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 -3.29087e+01 1.91410e-04 DD step 23046999 load imb.: force 17.7% Step Time Lambda 23047000 460940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22335e+03 1.20978e+04 4.98763e+01 3.58776e+01 -9.16015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45256e+04 -1.53339e+04 -1.26054e+05 3.14652e+04 -9.45890e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 -7.71921e+00 1.94428e-04 DD step 23047499 load imb.: force 16.3% Step Time Lambda 23047500 460950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22389e+03 1.24601e+04 3.37388e+01 4.34007e+01 -9.11666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48695e+04 -1.54144e+04 -1.25689e+05 3.14314e+04 -9.42581e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 -6.70069e+01 2.03374e-04 DD step 23047999 load imb.: force 20.1% Step Time Lambda 23048000 460960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10328e+03 1.22823e+04 2.73885e+01 5.99022e+01 -9.13551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45349e+04 -1.53084e+04 -1.25726e+05 3.10756e+04 -9.46500e+04 Temperature Pressure (bar) Constr. rmsd 2.97253e+02 -4.78008e+01 1.96851e-04 DD step 23048499 load imb.: force 17.8% Step Time Lambda 23048500 460970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17399e+03 1.22489e+04 4.59432e+01 4.29284e+01 -9.20377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47376e+04 -1.53200e+04 -1.26584e+05 3.14474e+04 -9.51361e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 3.46073e+01 1.82746e-04 DD step 23048999 load imb.: force 19.8% Step Time Lambda 23049000 460980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01920e+03 1.21632e+04 4.37471e+01 4.91050e+01 -9.08341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48270e+04 -1.53618e+04 -1.25748e+05 3.15065e+04 -9.42411e+04 Temperature Pressure (bar) Constr. rmsd 3.01375e+02 -4.31709e+01 1.90599e-04 DD step 23049499 load imb.: force 18.1% Step Time Lambda 23049500 460990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07206e+03 1.20116e+04 2.56774e+01 4.23764e+01 -9.08235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48271e+04 -1.50951e+04 -1.25594e+05 3.12231e+04 -9.43708e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 5.55149e+01 1.92776e-04 DD step 23049999 load imb.: force 16.3% Step Time Lambda 23050000 461000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99830e+03 1.20232e+04 3.70438e+01 5.87380e+01 -9.14504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44826e+04 -1.51509e+04 -1.25967e+05 3.09387e+04 -9.50279e+04 Temperature Pressure (bar) Constr. rmsd 2.95944e+02 4.50339e+01 1.83337e-04 DD step 23050499 load imb.: force 19.1% Step Time Lambda 23050500 461010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14550e+03 1.21294e+04 1.92984e+01 7.15508e+01 -9.12906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46235e+04 -1.51870e+04 -1.25735e+05 3.14364e+04 -9.42990e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 1.78641e+01 1.94007e-04 DD step 23050999 load imb.: force 18.8% Step Time Lambda 23051000 461020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07570e+03 1.23596e+04 2.61747e+01 6.67914e+01 -9.07639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52501e+04 -1.53308e+04 -1.25816e+05 3.13161e+04 -9.45004e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 3.60815e+01 1.97535e-04 DD step 23051499 load imb.: force 19.6% Step Time Lambda 23051500 461030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23175e+03 1.22953e+04 3.19278e+01 6.53372e+01 -9.17925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47793e+04 -1.54429e+04 -1.26390e+05 3.13436e+04 -9.50468e+04 Temperature Pressure (bar) Constr. rmsd 2.99817e+02 2.27808e+00 1.94569e-04 DD step 23051999 load imb.: force 16.9% Step Time Lambda 23052000 461040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08715e+03 1.23437e+04 3.79932e+01 7.08166e+01 -9.05639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48451e+04 -1.54415e+04 -1.25311e+05 3.14393e+04 -9.38716e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 3.60380e+01 1.99307e-04 DD step 23052499 load imb.: force 19.1% Step Time Lambda 23052500 461050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18411e+03 1.20944e+04 2.11046e+01 7.36159e+01 -9.11992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52549e+04 -1.52222e+04 -1.26303e+05 3.12538e+04 -9.50493e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 7.49821e+00 1.83489e-04 DD step 23052999 load imb.: force 17.2% Step Time Lambda 23053000 461060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23414e+03 1.20852e+04 3.70453e+01 5.33754e+01 -9.15531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45919e+04 -1.52705e+04 -1.26006e+05 3.12452e+04 -9.47605e+04 Temperature Pressure (bar) Constr. rmsd 2.98875e+02 8.20625e+01 1.93674e-04 DD step 23053499 load imb.: force 16.7% Step Time Lambda 23053500 461070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12798e+03 1.21339e+04 4.71642e+01 4.18321e+01 -9.09186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54674e+04 -1.53392e+04 -1.26374e+05 3.18084e+04 -9.45659e+04 Temperature Pressure (bar) Constr. rmsd 3.04263e+02 -3.05105e+01 2.02481e-04 DD step 23053999 load imb.: force 20.1% Step Time Lambda 23054000 461080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09978e+03 1.21645e+04 4.22798e+01 6.04812e+01 -9.10336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49025e+04 -1.52325e+04 -1.25802e+05 3.12899e+04 -9.45117e+04 Temperature Pressure (bar) Constr. rmsd 2.99303e+02 1.86766e+00 1.94453e-04 DD step 23054499 load imb.: force 19.9% Step Time Lambda 23054500 461090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18505e+03 1.23190e+04 2.94832e+01 4.73497e+01 -9.12561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42293e+04 -1.52459e+04 -1.25150e+05 3.15800e+04 -9.35704e+04 Temperature Pressure (bar) Constr. rmsd 3.02078e+02 -5.90087e+01 2.00207e-04 DD step 23054999 load imb.: force 21.0% Step Time Lambda 23055000 461100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15060e+03 1.24086e+04 5.16259e+01 7.68265e+01 -9.10028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46953e+04 -1.53224e+04 -1.25333e+05 3.15351e+04 -9.37978e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 -7.59197e+01 1.97682e-04 DD step 23055499 load imb.: force 20.0% Step Time Lambda 23055500 461110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82609e+03 1.23625e+04 2.92745e+01 8.21820e+01 -9.05972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50704e+04 -1.52093e+04 -1.25577e+05 3.11427e+04 -9.44340e+04 Temperature Pressure (bar) Constr. rmsd 2.97896e+02 -3.17581e+01 1.91902e-04 DD step 23055999 load imb.: force 20.3% Step Time Lambda 23056000 461120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21885e+03 1.23350e+04 2.84280e+01 6.31828e+01 -9.08873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53076e+04 -1.53180e+04 -1.25867e+05 3.12883e+04 -9.45791e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 -1.92277e+01 1.93311e-04 DD step 23056499 load imb.: force 18.6% Step Time Lambda 23056500 461130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10688e+03 1.22649e+04 3.37599e+01 6.74855e+01 -9.14429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50158e+04 -1.52458e+04 -1.26232e+05 3.13534e+04 -9.48781e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 -4.36075e+01 1.92891e-04 DD step 23056999 load imb.: force 18.3% Step Time Lambda 23057000 461140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89955e+03 1.22151e+04 3.49460e+01 4.85550e+01 -9.13225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45797e+04 -1.52566e+04 -1.25961e+05 3.12838e+04 -9.46769e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 -3.86515e+00 1.92210e-04 DD step 23057499 load imb.: force 18.7% Step Time Lambda 23057500 461150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05548e+03 1.21608e+04 2.28498e+01 5.60901e+01 -9.10527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46476e+04 -1.52119e+04 -1.25617e+05 3.13029e+04 -9.43140e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 7.69479e+01 1.83751e-04 DD step 23057999 load imb.: force 17.4% Step Time Lambda 23058000 461160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17854e+03 1.23155e+04 2.85343e+01 5.02031e+01 -9.12413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53973e+04 -1.53087e+04 -1.26375e+05 3.13761e+04 -9.49985e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 3.76588e+01 1.97171e-04 DD step 23058499 load imb.: force 19.5% Step Time Lambda 23058500 461170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06022e+03 1.23311e+04 3.06701e+01 6.13218e+01 -9.16281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42390e+04 -1.51337e+04 -1.25517e+05 3.15496e+04 -9.39677e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 -8.87634e+01 1.97808e-04 DD step 23058999 load imb.: force 17.9% Step Time Lambda 23059000 461180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01700e+03 1.20230e+04 2.37105e+01 9.32243e+01 -9.08825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46250e+04 -1.51969e+04 -1.25547e+05 3.18717e+04 -9.36757e+04 Temperature Pressure (bar) Constr. rmsd 3.04868e+02 1.21661e+01 2.07259e-04 DD step 23059499 load imb.: force 19.4% Step Time Lambda 23059500 461190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28516e+03 1.24843e+04 3.36376e+01 5.61958e+01 -9.19510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46426e+04 -1.52791e+04 -1.26013e+05 3.15323e+04 -9.44811e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 -1.35961e+02 2.09518e-04 DD step 23059999 load imb.: force 21.4% Step Time Lambda 23060000 461200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10400e+03 1.23528e+04 5.19609e+01 3.63998e+01 -9.08692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51730e+04 -1.53106e+04 -1.25808e+05 3.13795e+04 -9.44281e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 2.01888e+01 2.02656e-04 DD step 23060499 load imb.: force 21.4% Step Time Lambda 23060500 461210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89649e+03 1.22422e+04 3.15362e+01 5.45741e+01 -9.07334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52511e+04 -1.54084e+04 -1.26168e+05 3.14178e+04 -9.47503e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 2.77781e+01 1.88326e-04 DD step 23060999 load imb.: force 19.9% Step Time Lambda 23061000 461220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07809e+03 1.21144e+04 4.36969e+01 7.38783e+01 -9.11353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42675e+04 -1.52631e+04 -1.25356e+05 3.18252e+04 -9.35307e+04 Temperature Pressure (bar) Constr. rmsd 3.04424e+02 4.72700e+01 1.95034e-04 DD step 23061499 load imb.: force 22.1% Step Time Lambda 23061500 461230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07242e+03 1.23521e+04 4.03547e+01 4.73511e+01 -9.10012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55784e+04 -1.54384e+04 -1.26506e+05 3.11649e+04 -9.53408e+04 Temperature Pressure (bar) Constr. rmsd 2.98107e+02 -8.39631e+00 2.09046e-04 DD step 23061999 load imb.: force 19.8% Step Time Lambda 23062000 461240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09923e+03 1.21385e+04 3.01174e+01 6.67498e+01 -9.18116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46767e+04 -1.52991e+04 -1.26453e+05 3.11318e+04 -9.53209e+04 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 -1.09678e+02 2.09084e-04 DD step 23062499 load imb.: force 19.6% Step Time Lambda 23062500 461250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93438e+03 1.22936e+04 3.40487e+01 4.52447e+01 -9.07747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51948e+04 -1.51697e+04 -1.25832e+05 3.06754e+04 -9.51566e+04 Temperature Pressure (bar) Constr. rmsd 2.93425e+02 -3.82449e+01 1.92008e-04 DD step 23062999 load imb.: force 19.6% Step Time Lambda 23063000 461260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09356e+03 1.23121e+04 2.53237e+01 4.39350e+01 -9.09500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55120e+04 -1.52765e+04 -1.26264e+05 3.09566e+04 -9.53070e+04 Temperature Pressure (bar) Constr. rmsd 2.96115e+02 8.41112e+01 1.96927e-04 DD step 23063499 load imb.: force 18.1% Step Time Lambda 23063500 461270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05485e+03 1.23102e+04 3.37580e+01 7.62281e+01 -9.10598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44866e+04 -1.52085e+04 -1.25280e+05 3.10418e+04 -9.42381e+04 Temperature Pressure (bar) Constr. rmsd 2.96930e+02 1.30575e+02 2.05008e-04 DD step 23063999 load imb.: force 19.3% Step Time Lambda 23064000 461280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08815e+03 1.21585e+04 3.60465e+01 7.04553e+01 -9.15071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48759e+04 -1.52947e+04 -1.26325e+05 3.12572e+04 -9.50673e+04 Temperature Pressure (bar) Constr. rmsd 2.98990e+02 1.79270e+01 1.99389e-04 DD step 23064499 load imb.: force 17.7% Step Time Lambda 23064500 461290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98859e+03 1.23571e+04 2.03983e+01 5.89530e+01 -9.07091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52622e+04 -1.51732e+04 -1.25719e+05 3.13201e+04 -9.43993e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 8.86170e+01 1.96952e-04 DD step 23064999 load imb.: force 20.0% Step Time Lambda 23065000 461300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89435e+03 1.21798e+04 2.85212e+01 4.90661e+01 -9.07911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46786e+04 -1.52691e+04 -1.25587e+05 3.17770e+04 -9.38101e+04 Temperature Pressure (bar) Constr. rmsd 3.03962e+02 9.89545e+00 2.08033e-04 DD step 23065499 load imb.: force 21.3% Step Time Lambda 23065500 461310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08048e+03 1.24558e+04 2.68766e+01 6.19859e+01 -9.13584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55893e+04 -1.53877e+04 -1.26710e+05 3.19422e+04 -9.47681e+04 Temperature Pressure (bar) Constr. rmsd 3.05542e+02 1.02698e+02 1.95545e-04 DD step 23065999 load imb.: force 21.5% Step Time Lambda 23066000 461320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13480e+03 1.23477e+04 2.02639e+01 5.56461e+01 -9.12996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48033e+04 -1.53369e+04 -1.25881e+05 3.17445e+04 -9.41369e+04 Temperature Pressure (bar) Constr. rmsd 3.03652e+02 1.37714e+01 1.91796e-04 DD step 23066499 load imb.: force 18.0% Step Time Lambda 23066500 461330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15902e+03 1.24027e+04 4.17295e+01 8.21032e+01 -9.12979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46831e+04 -1.51270e+04 -1.25422e+05 3.16700e+04 -9.37524e+04 Temperature Pressure (bar) Constr. rmsd 3.02939e+02 -1.07185e+01 1.95690e-04 DD step 23066999 load imb.: force 19.2% Step Time Lambda 23067000 461340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03062e+03 1.22404e+04 3.73184e+01 6.43444e+01 -9.11226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51492e+04 -1.52112e+04 -1.26110e+05 3.09707e+04 -9.51397e+04 Temperature Pressure (bar) Constr. rmsd 2.96250e+02 -6.45587e+01 1.96849e-04 DD step 23067499 load imb.: force 23.6% Step Time Lambda 23067500 461350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13145e+03 1.22027e+04 2.77675e+01 6.93920e+01 -9.11117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47860e+04 -1.51656e+04 -1.25632e+05 3.12442e+04 -9.43878e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 -6.45776e+01 1.86442e-04 DD step 23067999 load imb.: force 22.1% Step Time Lambda 23068000 461360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06260e+03 1.21672e+04 3.04229e+01 5.94067e+01 -9.10134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43789e+04 -1.51545e+04 -1.25227e+05 3.17473e+04 -9.34799e+04 Temperature Pressure (bar) Constr. rmsd 3.03679e+02 -7.48965e+00 1.92292e-04 DD step 23068499 load imb.: force 21.4% Step Time Lambda 23068500 461370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11118e+03 1.22092e+04 3.15959e+01 6.86694e+01 -9.11479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47378e+04 -1.52026e+04 -1.25668e+05 3.14683e+04 -9.41993e+04 Temperature Pressure (bar) Constr. rmsd 3.01010e+02 -2.90976e+01 2.09232e-04 DD step 23068999 load imb.: force 23.2% Step Time Lambda 23069000 461380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10402e+03 1.23929e+04 3.32155e+01 5.73774e+01 -9.17368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49843e+04 -1.53594e+04 -1.26493e+05 3.18146e+04 -9.46783e+04 Temperature Pressure (bar) Constr. rmsd 3.04322e+02 3.63414e+01 1.98795e-04 DD step 23069499 load imb.: force 20.0% Step Time Lambda 23069500 461390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21092e+03 1.23791e+04 5.54593e+01 7.04756e+01 -9.13811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49839e+04 -1.54267e+04 -1.26076e+05 3.12965e+04 -9.47791e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 -2.80649e+01 1.85585e-04 DD step 23069999 load imb.: force 21.1% Step Time Lambda 23070000 461400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88385e+03 1.21817e+04 3.40982e+01 7.16529e+01 -9.08706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48002e+04 -1.51191e+04 -1.25619e+05 3.15248e+04 -9.40938e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 -4.20927e+01 1.91927e-04 DD step 23070499 load imb.: force 18.9% Step Time Lambda 23070500 461410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09607e+03 1.23239e+04 2.13906e+01 4.26623e+01 -9.13453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45778e+04 -1.51951e+04 -1.25634e+05 3.07924e+04 -9.48418e+04 Temperature Pressure (bar) Constr. rmsd 2.94544e+02 -3.61781e+01 1.99802e-04 DD step 23070999 load imb.: force 24.1% Step Time Lambda 23071000 461420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07547e+03 1.24469e+04 1.96997e+01 7.09724e+01 -9.14755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47340e+04 -1.53276e+04 -1.25924e+05 3.14628e+04 -9.44613e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 7.36137e+01 1.98691e-04 DD step 23071499 load imb.: force 20.9% Step Time Lambda 23071500 461430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19264e+03 1.23098e+04 3.06624e+01 8.77835e+01 -9.12887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47160e+04 -1.52519e+04 -1.25636e+05 3.16070e+04 -9.40288e+04 Temperature Pressure (bar) Constr. rmsd 3.02336e+02 1.16556e+01 2.00781e-04 DD step 23071999 load imb.: force 22.3% Step Time Lambda 23072000 461440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16568e+03 1.20612e+04 3.53780e+01 7.27823e+01 -9.10619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41734e+04 -1.50832e+04 -1.24983e+05 3.09193e+04 -9.40642e+04 Temperature Pressure (bar) Constr. rmsd 2.95758e+02 -2.83061e+01 1.83363e-04 DD step 23072499 load imb.: force 23.0% Step Time Lambda 23072500 461450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82390e+03 1.23373e+04 3.03736e+01 7.22080e+01 -9.08992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49179e+04 -1.52406e+04 -1.25794e+05 3.15542e+04 -9.42397e+04 Temperature Pressure (bar) Constr. rmsd 3.01832e+02 -3.35923e+00 2.03926e-04 DD step 23072999 load imb.: force 19.1% Step Time Lambda 23073000 461460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92645e+03 1.24659e+04 1.71278e+01 6.42123e+01 -9.04187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52372e+04 -1.52097e+04 -1.25392e+05 3.11984e+04 -9.41935e+04 Temperature Pressure (bar) Constr. rmsd 2.98428e+02 -3.63575e+01 1.96074e-04 DD step 23073499 load imb.: force 19.7% Step Time Lambda 23073500 461470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06348e+03 1.23215e+04 2.88174e+01 5.57580e+01 -9.12399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52759e+04 -1.54252e+04 -1.26471e+05 3.14151e+04 -9.50563e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 -4.42047e+01 1.97121e-04 DD step 23073999 load imb.: force 17.8% Step Time Lambda 23074000 461480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21072e+03 1.20151e+04 2.90767e+01 9.74715e+01 -9.14468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44164e+04 -1.51960e+04 -1.25707e+05 3.13369e+04 -9.43699e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 -2.53356e+01 1.89047e-04 DD step 23074499 load imb.: force 18.5% Step Time Lambda 23074500 461490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06380e+03 1.21515e+04 3.59901e+01 5.20155e+01 -9.13065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43734e+04 -1.53092e+04 -1.25686e+05 3.11749e+04 -9.45109e+04 Temperature Pressure (bar) Constr. rmsd 2.98204e+02 4.48423e+01 1.96727e-04 DD step 23074999 load imb.: force 21.6% Step Time Lambda 23075000 461500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95196e+03 1.20361e+04 2.98045e+01 6.78743e+01 -9.10251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43141e+04 -1.50648e+04 -1.25318e+05 3.11436e+04 -9.41747e+04 Temperature Pressure (bar) Constr. rmsd 2.97903e+02 9.07570e+01 1.85403e-04 DD step 23075499 load imb.: force 18.1% Step Time Lambda 23075500 461510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10371e+03 1.24042e+04 2.78615e+01 7.11416e+01 -9.08248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54729e+04 -1.53720e+04 -1.26063e+05 3.19282e+04 -9.41344e+04 Temperature Pressure (bar) Constr. rmsd 3.05409e+02 2.98076e+01 1.92773e-04 DD step 23075999 load imb.: force 20.0% Step Time Lambda 23076000 461520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99270e+03 1.21679e+04 3.41272e+01 5.44240e+01 -9.09455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49881e+04 -1.51884e+04 -1.25873e+05 3.16905e+04 -9.41823e+04 Temperature Pressure (bar) Constr. rmsd 3.03135e+02 -2.38032e+01 1.92285e-04 DD step 23076499 load imb.: force 23.3% Step Time Lambda 23076500 461530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08284e+03 1.23288e+04 3.24841e+01 5.70931e+01 -9.11019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45147e+04 -1.52098e+04 -1.25325e+05 3.14263e+04 -9.38989e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -7.22122e+01 1.94398e-04 DD step 23076999 load imb.: force 17.8% Step Time Lambda 23077000 461540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92081e+03 1.23022e+04 4.26762e+01 4.38661e+01 -9.13163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46376e+04 -1.52828e+04 -1.25927e+05 3.11040e+04 -9.48231e+04 Temperature Pressure (bar) Constr. rmsd 2.97525e+02 -1.01846e+02 1.80458e-04 DD step 23077499 load imb.: force 18.4% Step Time Lambda 23077500 461550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05048e+03 1.23299e+04 2.74017e+01 7.60747e+01 -9.13315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43305e+04 -1.50877e+04 -1.25266e+05 3.13063e+04 -9.39595e+04 Temperature Pressure (bar) Constr. rmsd 2.99460e+02 -9.44244e+01 1.90367e-04 DD step 23077999 load imb.: force 15.5% Step Time Lambda 23078000 461560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19477e+03 1.22242e+04 1.95297e+01 5.82414e+01 -9.13799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47068e+04 -1.53226e+04 -1.25913e+05 3.16050e+04 -9.43077e+04 Temperature Pressure (bar) Constr. rmsd 3.02317e+02 -4.72553e+00 1.95600e-04 DD step 23078499 load imb.: force 19.2% Step Time Lambda 23078500 461570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98768e+03 1.24898e+04 3.70668e+01 6.10401e+01 -9.19250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49792e+04 -1.53052e+04 -1.26634e+05 3.14634e+04 -9.51704e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 -2.17519e+01 1.98988e-04 DD step 23078999 load imb.: force 20.3% Step Time Lambda 23079000 461580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99228e+03 1.23008e+04 3.65654e+01 6.14690e+01 -9.08777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49153e+04 -1.52096e+04 -1.25611e+05 3.16441e+04 -9.39673e+04 Temperature Pressure (bar) Constr. rmsd 3.02691e+02 -3.81123e+01 1.96950e-04 DD step 23079499 load imb.: force 17.8% Step Time Lambda 23079500 461590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04304e+03 1.23479e+04 3.05425e+01 4.81168e+01 -9.15403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47353e+04 -1.53116e+04 -1.26118e+05 3.12719e+04 -9.48458e+04 Temperature Pressure (bar) Constr. rmsd 2.99131e+02 -2.12973e+01 1.99095e-04 DD step 23079999 load imb.: force 20.1% Step Time Lambda 23080000 461600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20012e+03 1.21869e+04 2.97370e+01 6.69147e+01 -9.14065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50263e+04 -1.52818e+04 -1.26231e+05 3.15597e+04 -9.46711e+04 Temperature Pressure (bar) Constr. rmsd 3.01884e+02 7.13239e+01 1.96799e-04 DD step 23080499 load imb.: force 18.5% Step Time Lambda 23080500 461610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13027e+03 1.21885e+04 2.22823e+01 6.14821e+01 -9.14036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49271e+04 -1.52483e+04 -1.26176e+05 3.17059e+04 -9.44705e+04 Temperature Pressure (bar) Constr. rmsd 3.03283e+02 1.78620e+01 1.99173e-04 DD step 23080999 load imb.: force 22.4% Step Time Lambda 23081000 461620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94617e+03 1.20321e+04 3.32682e+01 4.46817e+01 -9.11896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45323e+04 -1.51459e+04 -1.25812e+05 3.10340e+04 -9.47777e+04 Temperature Pressure (bar) Constr. rmsd 2.96855e+02 7.28463e+00 1.95906e-04 DD step 23081499 load imb.: force 18.0% Step Time Lambda 23081500 461630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01738e+03 1.24006e+04 2.25256e+01 8.33174e+01 -9.14502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48376e+04 -1.53034e+04 -1.26067e+05 3.15058e+04 -9.45617e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 -9.17502e+01 1.95158e-04 DD step 23081999 load imb.: force 17.1% Step Time Lambda 23082000 461640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85025e+03 1.23605e+04 2.73065e+01 4.76638e+01 -9.14641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47315e+04 -1.51780e+04 -1.26088e+05 3.14357e+04 -9.46521e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 6.33483e+01 1.97769e-04 DD step 23082499 load imb.: force 19.3% Step Time Lambda 23082500 461650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23248e+03 1.23949e+04 2.07610e+01 6.66864e+01 -9.11573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46315e+04 -1.54498e+04 -1.25524e+05 3.12490e+04 -9.42747e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 -8.55704e+00 1.95608e-04 DD step 23082999 load imb.: force 19.4% Step Time Lambda 23083000 461660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12105e+03 1.22270e+04 3.08149e+01 9.21216e+01 -9.15184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40022e+04 -1.52258e+04 -1.25275e+05 3.14673e+04 -9.38081e+04 Temperature Pressure (bar) Constr. rmsd 3.01000e+02 1.07295e+01 1.93743e-04 DD step 23083499 load imb.: force 20.1% Step Time Lambda 23083500 461670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11589e+03 1.21288e+04 1.85772e+01 6.58582e+01 -9.08983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45334e+04 -1.52258e+04 -1.25328e+05 3.19957e+04 -9.33328e+04 Temperature Pressure (bar) Constr. rmsd 3.06054e+02 4.25434e+01 1.93834e-04 DD step 23083999 load imb.: force 18.1% Step Time Lambda 23084000 461680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03660e+03 1.21251e+04 1.83135e+01 5.73025e+01 -9.10034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44998e+04 -1.51723e+04 -1.25438e+05 3.15139e+04 -9.39242e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 1.55102e+01 1.99713e-04 DD step 23084499 load imb.: force 23.8% Step Time Lambda 23084500 461690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11138e+03 1.22598e+04 1.51868e+01 5.77080e+01 -9.11436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47121e+04 -1.53018e+04 -1.25713e+05 3.16344e+04 -9.40791e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 1.65449e+00 2.07995e-04 DD step 23084999 load imb.: force 20.2% Step Time Lambda 23085000 461700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03725e+03 1.20398e+04 2.52858e+01 5.81198e+01 -9.06169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48222e+04 -1.50818e+04 -1.25360e+05 3.16625e+04 -9.36979e+04 Temperature Pressure (bar) Constr. rmsd 3.02868e+02 -5.33345e+01 2.01155e-04 DD step 23085499 load imb.: force 22.3% Step Time Lambda 23085500 461710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05191e+03 1.20530e+04 3.07445e+01 6.13932e+01 -9.12980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44723e+04 -1.50384e+04 -1.25612e+05 3.10950e+04 -9.45167e+04 Temperature Pressure (bar) Constr. rmsd 2.97439e+02 1.15526e+01 1.87119e-04 DD step 23085999 load imb.: force 19.7% Step Time Lambda 23086000 461720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06432e+03 1.23065e+04 2.02639e+01 5.92676e+01 -9.07259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52212e+04 -1.53588e+04 -1.25855e+05 3.15552e+04 -9.43003e+04 Temperature Pressure (bar) Constr. rmsd 3.01841e+02 -5.25115e+00 1.98137e-04 DD step 23086499 load imb.: force 17.6% Step Time Lambda 23086500 461730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17380e+03 1.23939e+04 2.06650e+01 6.34626e+01 -9.13024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49616e+04 -1.52465e+04 -1.25859e+05 3.13027e+04 -9.45558e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 9.30331e+01 1.84459e-04 DD step 23086999 load imb.: force 19.0% Step Time Lambda 23087000 461740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05083e+03 1.22221e+04 2.44055e+01 5.98903e+01 -9.12573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45668e+04 -1.52009e+04 -1.25668e+05 3.08359e+04 -9.48319e+04 Temperature Pressure (bar) Constr. rmsd 2.94960e+02 6.48073e+01 1.84507e-04 DD step 23087499 load imb.: force 18.7% Step Time Lambda 23087500 461750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16132e+03 1.20746e+04 2.30278e+01 9.10236e+01 -9.18075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39720e+04 -1.51739e+04 -1.25604e+05 3.09429e+04 -9.46607e+04 Temperature Pressure (bar) Constr. rmsd 2.95984e+02 -1.64858e+00 1.96568e-04 DD step 23087999 load imb.: force 19.4% Step Time Lambda 23088000 461760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09241e+03 1.23323e+04 1.92369e+01 8.63688e+01 -9.07618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46088e+04 -1.53802e+04 -1.25220e+05 3.14191e+04 -9.38014e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 1.79896e+01 1.96679e-04 DD step 23088499 load imb.: force 22.0% Step Time Lambda 23088500 461770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94078e+03 1.21554e+04 3.15938e+01 7.61175e+01 -9.09626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41600e+04 -1.50699e+04 -1.24989e+05 3.12414e+04 -9.37473e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 -6.53259e+01 1.96418e-04 DD step 23088999 load imb.: force 22.4% Step Time Lambda 23089000 461780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05155e+03 1.22930e+04 2.69644e+01 5.15498e+01 -9.06407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45339e+04 -1.52017e+04 -1.24953e+05 3.14612e+04 -9.34920e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 5.48196e+01 1.96011e-04 DD step 23089499 load imb.: force 16.4% Step Time Lambda 23089500 461790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14788e+03 1.22701e+04 3.10621e+01 5.07113e+01 -9.11898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47688e+04 -1.53346e+04 -1.25793e+05 3.14635e+04 -9.43300e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 5.21839e+00 1.86402e-04 DD step 23089999 load imb.: force 17.2% Step Time Lambda 23090000 461800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27748e+03 1.23369e+04 3.87945e+01 6.24755e+01 -9.09668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53431e+04 -1.53413e+04 -1.25936e+05 3.15269e+04 -9.44086e+04 Temperature Pressure (bar) Constr. rmsd 3.01570e+02 -5.55902e+01 1.96066e-04 DD step 23090499 load imb.: force 22.0% Step Time Lambda 23090500 461810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88174e+03 1.22020e+04 3.92870e+01 8.73479e+01 -9.07181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54176e+04 -1.52840e+04 -1.26209e+05 3.11200e+04 -9.50893e+04 Temperature Pressure (bar) Constr. rmsd 2.97678e+02 5.09511e+01 1.92156e-04 DD step 23090999 load imb.: force 20.2% Step Time Lambda 23091000 461820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25014e+03 1.22411e+04 2.45444e+01 7.54249e+01 -9.11280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51529e+04 -1.52812e+04 -1.25971e+05 3.14969e+04 -9.44739e+04 Temperature Pressure (bar) Constr. rmsd 3.01283e+02 -6.76722e+01 1.94830e-04 DD step 23091499 load imb.: force 23.1% Step Time Lambda 23091500 461830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03246e+03 1.22469e+04 2.80758e+01 5.23377e+01 -9.09732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41569e+04 -1.52661e+04 -1.25037e+05 3.16395e+04 -9.33970e+04 Temperature Pressure (bar) Constr. rmsd 3.02647e+02 4.51043e+01 2.04463e-04 DD step 23091999 load imb.: force 19.8% Step Time Lambda 23092000 461840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04952e+03 1.24390e+04 3.31209e+01 5.78822e+01 -9.15533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49849e+04 -1.54263e+04 -1.26385e+05 3.14022e+04 -9.49828e+04 Temperature Pressure (bar) Constr. rmsd 3.00377e+02 -7.11780e+01 2.03053e-04 DD step 23092499 load imb.: force 19.0% Step Time Lambda 23092500 461850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14174e+03 1.22555e+04 3.17993e+01 6.52334e+01 -9.09870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45997e+04 -1.51712e+04 -1.25264e+05 3.09201e+04 -9.43436e+04 Temperature Pressure (bar) Constr. rmsd 2.95765e+02 5.11424e+01 1.82990e-04 DD step 23092999 load imb.: force 21.1% Step Time Lambda 23093000 461860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18896e+03 1.23518e+04 3.00981e+01 7.37927e+01 -9.10523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56616e+04 -1.54629e+04 -1.26532e+05 3.10367e+04 -9.54955e+04 Temperature Pressure (bar) Constr. rmsd 2.96881e+02 3.78646e+01 1.89890e-04 DD step 23093499 load imb.: force 18.7% Step Time Lambda 23093500 461870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14317e+03 1.24159e+04 2.42531e+01 8.07454e+01 -9.09492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54455e+04 -1.53000e+04 -1.26031e+05 3.11219e+04 -9.49088e+04 Temperature Pressure (bar) Constr. rmsd 2.97696e+02 -4.76296e+01 1.99012e-04 DD step 23093999 load imb.: force 16.5% Step Time Lambda 23094000 461880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13689e+03 1.23122e+04 3.31998e+01 7.33784e+01 -9.12658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44947e+04 -1.54176e+04 -1.25622e+05 3.10511e+04 -9.45713e+04 Temperature Pressure (bar) Constr. rmsd 2.97019e+02 -3.29264e+01 1.99060e-04 DD step 23094499 load imb.: force 22.5% Step Time Lambda 23094500 461890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98073e+03 1.20128e+04 4.38560e+01 6.37083e+01 -9.12974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46609e+04 -1.52469e+04 -1.26104e+05 3.19091e+04 -9.41950e+04 Temperature Pressure (bar) Constr. rmsd 3.05226e+02 -6.70878e+00 1.98316e-04 DD step 23094999 load imb.: force 16.8% Step Time Lambda 23095000 461900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17396e+03 1.22075e+04 4.51020e+01 7.08488e+01 -9.12116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44036e+04 -1.52854e+04 -1.25403e+05 3.10264e+04 -9.43769e+04 Temperature Pressure (bar) Constr. rmsd 2.96783e+02 -3.57680e+01 1.93630e-04 DD step 23095499 load imb.: force 20.9% Step Time Lambda 23095500 461910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95190e+03 1.22131e+04 3.85755e+01 8.12901e+01 -9.12136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49989e+04 -1.51639e+04 -1.26092e+05 3.15836e+04 -9.45079e+04 Temperature Pressure (bar) Constr. rmsd 3.02113e+02 8.81800e+01 2.01318e-04 DD step 23095999 load imb.: force 21.3% Step Time Lambda 23096000 461920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06524e+03 1.21241e+04 1.85137e+01 7.72517e+01 -9.11908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44357e+04 -1.51296e+04 -1.25471e+05 3.17246e+04 -9.37465e+04 Temperature Pressure (bar) Constr. rmsd 3.03461e+02 -2.85830e+01 1.99015e-04 DD step 23096499 load imb.: force 20.1% Step Time Lambda 23096500 461930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08151e+03 1.23256e+04 2.11550e+01 5.63888e+01 -9.10661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49329e+04 -1.54342e+04 -1.25949e+05 3.13978e+04 -9.45508e+04 Temperature Pressure (bar) Constr. rmsd 3.00335e+02 6.18072e+01 1.97923e-04 DD step 23096999 load imb.: force 18.5% Step Time Lambda 23097000 461940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04488e+03 1.23110e+04 3.18787e+01 6.60949e+01 -9.13014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44804e+04 -1.51974e+04 -1.25525e+05 3.16849e+04 -9.38404e+04 Temperature Pressure (bar) Constr. rmsd 3.03082e+02 -4.13094e+01 1.95934e-04 DD step 23097499 load imb.: force 27.2% Step Time Lambda 23097500 461950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93110e+03 1.21865e+04 3.39468e+01 6.67873e+01 -9.14277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48947e+04 -1.51719e+04 -1.26276e+05 3.13395e+04 -9.49365e+04 Temperature Pressure (bar) Constr. rmsd 2.99778e+02 1.35277e+01 2.06697e-04 DD step 23097999 load imb.: force 19.0% Step Time Lambda 23098000 461960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10253e+03 1.24058e+04 2.20185e+01 7.33230e+01 -9.14498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49004e+04 -1.52733e+04 -1.26020e+05 3.17326e+04 -9.42874e+04 Temperature Pressure (bar) Constr. rmsd 3.03538e+02 4.06114e+01 1.97317e-04 DD step 23098499 load imb.: force 19.4% Step Time Lambda 23098500 461970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87179e+03 1.22172e+04 2.57248e+01 7.63969e+01 -9.11465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48157e+04 -1.51816e+04 -1.25953e+05 3.14195e+04 -9.45332e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 -3.41335e+01 1.94324e-04 DD step 23098999 load imb.: force 17.5% Step Time Lambda 23099000 461980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02458e+03 1.24573e+04 3.15763e+01 5.64360e+01 -9.19125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52275e+04 -1.52184e+04 -1.26788e+05 3.15134e+04 -9.52751e+04 Temperature Pressure (bar) Constr. rmsd 3.01441e+02 -3.94936e+01 1.90595e-04 DD step 23099499 load imb.: force 19.3% Step Time Lambda 23099500 461990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06225e+03 1.23322e+04 3.71102e+01 6.22154e+01 -9.09287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51579e+04 -1.52407e+04 -1.25834e+05 3.09039e+04 -9.49297e+04 Temperature Pressure (bar) Constr. rmsd 2.95611e+02 1.59402e+01 1.85395e-04 DD step 23099999 load imb.: force 20.3% Step Time Lambda 23100000 462000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07366e+03 1.22488e+04 2.72009e+01 5.59567e+01 -9.14523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50837e+04 -1.54505e+04 -1.26581e+05 3.09626e+04 -9.56183e+04 Temperature Pressure (bar) Constr. rmsd 2.96172e+02 4.01779e+01 1.88065e-04 DD step 23100499 load imb.: force 20.0% Step Time Lambda 23100500 462010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84134e+03 1.22664e+04 2.62061e+01 5.36017e+01 -9.06840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45864e+04 -1.52274e+04 -1.25310e+05 3.11744e+04 -9.41359e+04 Temperature Pressure (bar) Constr. rmsd 2.98199e+02 -3.93332e+01 1.88142e-04 DD step 23100999 load imb.: force 23.6% Step Time Lambda 23101000 462020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00428e+03 1.22025e+04 2.53645e+01 6.35499e+01 -9.18264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43467e+04 -1.51978e+04 -1.26075e+05 3.11091e+04 -9.49661e+04 Temperature Pressure (bar) Constr. rmsd 2.97573e+02 4.55193e+01 1.80806e-04 DD step 23101499 load imb.: force 20.0% Step Time Lambda 23101500 462030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15351e+03 1.22963e+04 2.56385e+01 6.46520e+01 -9.09376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54954e+04 -1.52831e+04 -1.26176e+05 3.12984e+04 -9.48776e+04 Temperature Pressure (bar) Constr. rmsd 2.99384e+02 -4.53649e+01 1.90699e-04 DD step 23101999 load imb.: force 20.7% Step Time Lambda 23102000 462040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10878e+03 1.21644e+04 3.89588e+01 5.99848e+01 -9.09305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43284e+04 -1.51893e+04 -1.25076e+05 3.13306e+04 -9.37454e+04 Temperature Pressure (bar) Constr. rmsd 2.99693e+02 -5.70787e+01 1.97468e-04 DD step 23102499 load imb.: force 22.0% Step Time Lambda 23102500 462050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05546e+03 1.22993e+04 3.68111e+01 6.14876e+01 -9.07407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52719e+04 -1.52040e+04 -1.25764e+05 3.11525e+04 -9.46110e+04 Temperature Pressure (bar) Constr. rmsd 2.97989e+02 4.24027e+01 1.98140e-04 DD step 23102999 load imb.: force 18.9% Step Time Lambda 23103000 462060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09086e+03 1.24626e+04 3.07735e+01 6.85821e+01 -9.09368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48919e+04 -1.52764e+04 -1.25452e+05 3.13603e+04 -9.40919e+04 Temperature Pressure (bar) Constr. rmsd 2.99977e+02 -5.00968e+01 1.92271e-04 DD step 23103499 load imb.: force 19.4% Step Time Lambda 23103500 462070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92463e+03 1.24962e+04 2.87261e+01 5.89898e+01 -9.11407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51851e+04 -1.52690e+04 -1.26086e+05 3.21234e+04 -9.39629e+04 Temperature Pressure (bar) Constr. rmsd 3.07276e+02 4.07993e+01 2.09887e-04 DD step 23103999 load imb.: force 23.0% Step Time Lambda 23104000 462080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89406e+03 1.23991e+04 3.42555e+01 5.59473e+01 -9.11022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45452e+04 -1.53378e+04 -1.25602e+05 3.14058e+04 -9.41960e+04 Temperature Pressure (bar) Constr. rmsd 3.00412e+02 -1.30345e+01 1.94399e-04 DD step 23104499 load imb.: force 18.8% Step Time Lambda 23104500 462090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00946e+03 1.20234e+04 3.76713e+01 6.44111e+01 -9.16653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49142e+04 -1.50962e+04 -1.26541e+05 3.16858e+04 -9.48550e+04 Temperature Pressure (bar) Constr. rmsd 3.03090e+02 -8.35253e+01 2.02559e-04 DD step 23104999 load imb.: force 17.5% Step Time Lambda 23105000 462100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28042e+03 1.23481e+04 2.76589e+01 7.26268e+01 -9.12172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49708e+04 -1.54865e+04 -1.25946e+05 3.11119e+04 -9.48338e+04 Temperature Pressure (bar) Constr. rmsd 2.97600e+02 2.20531e+01 2.04979e-04 DD step 23105499 load imb.: force 18.1% Step Time Lambda 23105500 462110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87043e+03 1.22023e+04 3.08093e+01 5.03858e+01 -9.13731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47488e+04 -1.50955e+04 -1.26063e+05 3.13811e+04 -9.46824e+04 Temperature Pressure (bar) Constr. rmsd 3.00175e+02 1.65728e+01 1.85831e-04 DD step 23105999 load imb.: force 17.2% Step Time Lambda 23106000 462120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01129e+03 1.22168e+04 3.27721e+01 4.75494e+01 -9.13213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49811e+04 -1.53035e+04 -1.26298e+05 3.14059e+04 -9.48916e+04 Temperature Pressure (bar) Constr. rmsd 3.00413e+02 2.99654e+01 1.89215e-04 DD step 23106499 load imb.: force 18.7% Step Time Lambda 23106500 462130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16063e+03 1.23436e+04 2.95170e+01 5.13926e+01 -9.14885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52463e+04 -1.52443e+04 -1.26394e+05 3.14594e+04 -9.49345e+04 Temperature Pressure (bar) Constr. rmsd 3.00924e+02 -3.65991e+01 1.98860e-04 DD step 23106999 load imb.: force 21.7% Step Time Lambda 23107000 462140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98668e+03 1.21942e+04 2.50540e+01 7.81208e+01 -9.16298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43885e+04 -1.51860e+04 -1.25920e+05 3.17295e+04 -9.41908e+04 Temperature Pressure (bar) Constr. rmsd 3.03508e+02 5.84677e+01 1.98822e-04 DD step 23107499 load imb.: force 21.1% Step Time Lambda 23107500 462150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00972e+03 1.23257e+04 2.33473e+01 6.18511e+01 -9.08976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44912e+04 -1.52995e+04 -1.25268e+05 3.12258e+04 -9.40418e+04 Temperature Pressure (bar) Constr. rmsd 2.98690e+02 2.12943e+01 1.91252e-04 DD step 23107999 load imb.: force 18.4% Step Time Lambda 23108000 462160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20730e+03 1.23055e+04 2.41987e+01 6.54597e+01 -9.10990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50330e+04 -1.53101e+04 -1.25840e+05 3.17122e+04 -9.41275e+04 Temperature Pressure (bar) Constr. rmsd 3.03343e+02 4.34620e+00 1.96327e-04 DD step 23108499 load imb.: force 19.3% Step Time Lambda 23108500 462170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98568e+03 1.20833e+04 2.64731e+01 6.22249e+01 -9.07592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48152e+04 -1.52624e+04 -1.25679e+05 3.08891e+04 -9.47900e+04 Temperature Pressure (bar) Constr. rmsd 2.95470e+02 2.19095e+01 1.85955e-04 DD step 23108999 load imb.: force 18.0% Step Time Lambda 23109000 462180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16633e+03 1.24231e+04 5.19810e+01 6.31974e+01 -9.17396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51325e+04 -1.54598e+04 -1.26627e+05 3.11990e+04 -9.54283e+04 Temperature Pressure (bar) Constr. rmsd 2.98434e+02 -8.40095e+01 2.07151e-04 DD step 23109499 load imb.: force 18.8% Step Time Lambda 23109500 462190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84352e+03 1.23105e+04 5.06719e+01 7.74345e+01 -9.14752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55697e+04 -1.52738e+04 -1.27037e+05 3.14256e+04 -9.56110e+04 Temperature Pressure (bar) Constr. rmsd 3.00601e+02 -7.18315e+00 1.86591e-04 DD step 23109999 load imb.: force 20.1% Step Time Lambda 23110000 462200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27116e+03 1.21289e+04 3.79369e+01 8.55643e+01 -9.09419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47725e+04 -1.53300e+04 -1.25521e+05 3.17210e+04 -9.37998e+04 Temperature Pressure (bar) Constr. rmsd 3.03427e+02 3.07841e+01 1.87499e-04 DD step 23110499 load imb.: force 17.2% Step Time Lambda 23110500 462210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25096e+03 1.19378e+04 2.85190e+01 6.01827e+01 -9.09461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46227e+04 -1.51044e+04 -1.25396e+05 3.12868e+04 -9.41090e+04 Temperature Pressure (bar) Constr. rmsd 2.99274e+02 -3.24877e+01 1.98642e-04 DD step 23110999 load imb.: force 20.7% Step Time Lambda 23111000 462220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23652e+03 1.21535e+04 4.56429e+01 5.55110e+01 -9.16508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52392e+04 -1.53374e+04 -1.26736e+05 3.13129e+04 -9.54234e+04 Temperature Pressure (bar) Constr. rmsd 2.99523e+02 9.97271e+01 1.95404e-04 DD step 23111499 load imb.: force 20.1% Step Time Lambda 23111500 462230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06272e+03 1.20329e+04 2.71265e+01 6.71857e+01 -9.09067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46311e+04 -1.52256e+04 -1.25573e+05 3.12029e+04 -9.43705e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 -1.47637e+01 1.99074e-04 DD step 23111999 load imb.: force 23.5% Step Time Lambda 23112000 462240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12052e+03 1.24606e+04 2.69590e+01 4.63919e+01 -9.13188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49616e+04 -1.54163e+04 -1.26042e+05 3.19467e+04 -9.40954e+04 Temperature Pressure (bar) Constr. rmsd 3.05586e+02 -7.07731e+01 1.99303e-04 DD step 23112499 load imb.: force 18.3% Step Time Lambda 23112500 462250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89064e+03 1.19418e+04 3.93692e+01 5.08953e+01 -9.11027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48513e+04 -1.51359e+04 -1.26167e+05 3.13941e+04 -9.47730e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 -8.22462e+01 1.95504e-04 DD step 23112999 load imb.: force 24.1% Step Time Lambda 23113000 462260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19221e+03 1.25667e+04 2.94919e+01 8.45132e+01 -9.12362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52872e+04 -1.55919e+04 -1.26242e+05 3.14685e+04 -9.47739e+04 Temperature Pressure (bar) Constr. rmsd 3.01011e+02 -4.34825e-01 1.97626e-04 DD step 23113499 load imb.: force 17.7% Step Time Lambda 23113500 462270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16715e+03 1.21450e+04 4.15425e+01 4.97349e+01 -9.09208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46518e+04 -1.53594e+04 -1.25529e+05 3.16136e+04 -9.39150e+04 Temperature Pressure (bar) Constr. rmsd 3.02400e+02 -3.36994e+01 2.01986e-04 DD step 23113999 load imb.: force 18.7% Step Time Lambda 23114000 462280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93687e+03 1.22077e+04 2.38636e+01 5.30770e+01 -9.12556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46072e+04 -1.51569e+04 -1.25798e+05 3.18886e+04 -9.39096e+04 Temperature Pressure (bar) Constr. rmsd 3.05030e+02 -2.42143e+01 1.99795e-04 DD step 23114499 load imb.: force 20.0% Step Time Lambda 23114500 462290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25936e+03 1.20056e+04 2.75099e+01 4.95005e+01 -9.17192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41730e+04 -1.52280e+04 -1.25778e+05 3.14308e+04 -9.43475e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 -2.41968e+01 1.95537e-04 DD step 23114999 load imb.: force 22.1% Step Time Lambda 23115000 462300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21088e+03 1.22352e+04 1.49771e+01 6.78132e+01 -9.11085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51627e+04 -1.53898e+04 -1.26132e+05 3.14354e+04 -9.46967e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 -9.84767e+00 2.03619e-04 DD step 23115499 load imb.: force 21.4% Step Time Lambda 23115500 462310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84541e+03 1.19874e+04 3.57265e+01 6.40119e+01 -9.14945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38691e+04 -1.50648e+04 -1.25496e+05 3.09829e+04 -9.45128e+04 Temperature Pressure (bar) Constr. rmsd 2.96367e+02 7.79547e+00 1.89522e-04 DD step 23115999 load imb.: force 20.0% Step Time Lambda 23116000 462320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11970e+03 1.22123e+04 3.40932e+01 4.67643e+01 -9.07853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50529e+04 -1.52501e+04 -1.25675e+05 3.14887e+04 -9.41868e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -5.47874e+01 1.83519e-04 DD step 23116499 load imb.: force 21.9% Step Time Lambda 23116500 462330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13116e+03 1.21320e+04 5.24419e+01 6.14076e+01 -9.10791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48968e+04 -1.53960e+04 -1.25995e+05 3.13979e+04 -9.45971e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 1.40517e+01 2.10517e-04 DD step 23116999 load imb.: force 22.0% Step Time Lambda 23117000 462340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21956e+03 1.22436e+04 4.82083e+01 6.24683e+01 -9.13051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50867e+04 -1.53067e+04 -1.26125e+05 3.09809e+04 -9.51437e+04 Temperature Pressure (bar) Constr. rmsd 2.96348e+02 2.02625e+00 1.88407e-04 DD step 23117499 load imb.: force 17.2% Step Time Lambda 23117500 462350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16137e+03 1.19833e+04 2.79024e+01 5.53126e+01 -9.13225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47652e+04 -1.51634e+04 -1.26023e+05 3.11337e+04 -9.48895e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 5.50407e+01 1.87372e-04 DD step 23117999 load imb.: force 18.3% Step Time Lambda 23118000 462360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08615e+03 1.22222e+04 2.11048e+01 8.18906e+01 -9.13842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46514e+04 -1.52634e+04 -1.25888e+05 3.16946e+04 -9.41931e+04 Temperature Pressure (bar) Constr. rmsd 3.03175e+02 1.27023e+01 1.93142e-04 DD step 23118499 load imb.: force 18.9% Step Time Lambda 23118500 462370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83012e+03 1.22360e+04 3.48142e+01 5.69947e+01 -9.08243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48138e+04 -1.51857e+04 -1.25666e+05 3.13887e+04 -9.42771e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 1.17319e+02 1.96400e-04 DD step 23118999 load imb.: force 23.5% Step Time Lambda 23119000 462380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23350e+03 1.20046e+04 2.13235e+01 6.00809e+01 -9.11345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44702e+04 -1.52141e+04 -1.25499e+05 3.10616e+04 -9.44378e+04 Temperature Pressure (bar) Constr. rmsd 2.97119e+02 1.05465e+02 1.93926e-04 DD step 23119499 load imb.: force 18.1% Step Time Lambda 23119500 462390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96219e+03 1.21051e+04 4.12172e+01 6.07573e+01 -9.09881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45809e+04 -1.52074e+04 -1.25607e+05 3.15480e+04 -9.40591e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 3.72763e+01 1.92326e-04 DD step 23119999 load imb.: force 19.3% Step Time Lambda 23120000 462400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12527e+03 1.21337e+04 2.62140e+01 7.58228e+01 -9.16095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39550e+04 -1.52864e+04 -1.25490e+05 3.15963e+04 -9.38937e+04 Temperature Pressure (bar) Constr. rmsd 3.02234e+02 -2.72163e+01 2.07027e-04 DD step 23120499 load imb.: force 19.0% Step Time Lambda 23120500 462410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23299e+03 1.24320e+04 3.60369e+01 5.58073e+01 -9.12277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47054e+04 -1.54217e+04 -1.25598e+05 3.16019e+04 -9.39960e+04 Temperature Pressure (bar) Constr. rmsd 3.02288e+02 1.07598e+01 1.99674e-04 DD step 23120999 load imb.: force 20.9% Step Time Lambda 23121000 462420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09915e+03 1.22399e+04 3.95905e+01 3.72328e+01 -9.07257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48050e+04 -1.52793e+04 -1.25394e+05 3.13429e+04 -9.40513e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -1.25650e+01 1.93994e-04 DD step 23121499 load imb.: force 22.6% Step Time Lambda 23121500 462430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09951e+03 1.20695e+04 5.63028e+01 5.96911e+01 -9.08932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49801e+04 -1.53378e+04 -1.25926e+05 3.13972e+04 -9.45289e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 1.00535e+01 1.96454e-04 DD step 23121999 load imb.: force 18.8% Step Time Lambda 23122000 462440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14756e+03 1.23248e+04 2.89037e+01 6.47915e+01 -9.16153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45185e+04 -1.52846e+04 -1.25852e+05 3.17900e+04 -9.40624e+04 Temperature Pressure (bar) Constr. rmsd 3.04086e+02 -9.86504e+00 2.00986e-04 DD step 23122499 load imb.: force 18.3% Step Time Lambda 23122500 462450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20262e+03 1.21828e+04 3.88831e+01 6.43447e+01 -9.14796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45402e+04 -1.52774e+04 -1.25809e+05 3.15293e+04 -9.42793e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 -3.57556e+01 1.94748e-04 DD step 23122999 load imb.: force 19.6% Step Time Lambda 23123000 462460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08796e+03 1.23043e+04 2.66101e+01 9.74087e+01 -9.14955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52351e+04 -1.54302e+04 -1.26645e+05 3.18241e+04 -9.48204e+04 Temperature Pressure (bar) Constr. rmsd 3.04413e+02 -3.73356e+01 1.88168e-04 DD step 23123499 load imb.: force 18.6% Step Time Lambda 23123500 462470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16578e+03 1.23938e+04 2.28456e+01 6.25656e+01 -9.12226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56763e+04 -1.56358e+04 -1.26890e+05 3.17227e+04 -9.51671e+04 Temperature Pressure (bar) Constr. rmsd 3.03443e+02 6.24621e+01 1.98244e-04 DD step 23123999 load imb.: force 19.7% Step Time Lambda 23124000 462480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15384e+03 1.20578e+04 2.39196e+01 6.25343e+01 -9.07909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45495e+04 -1.51513e+04 -1.25194e+05 3.11661e+04 -9.40275e+04 Temperature Pressure (bar) Constr. rmsd 2.98119e+02 4.88084e+01 1.96213e-04 DD step 23124499 load imb.: force 17.6% Step Time Lambda 23124500 462490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03584e+03 1.21437e+04 4.72073e+01 8.92918e+01 -9.08678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53142e+04 -1.53397e+04 -1.26206e+05 3.15653e+04 -9.46403e+04 Temperature Pressure (bar) Constr. rmsd 3.01937e+02 1.03824e+02 2.05098e-04 DD step 23124999 load imb.: force 23.3% Step Time Lambda 23125000 462500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12396e+03 1.22882e+04 3.21592e+01 6.04504e+01 -9.12750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52355e+04 -1.52445e+04 -1.26250e+05 3.14826e+04 -9.47677e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 8.86245e+01 1.86245e-04 DD step 23125499 load imb.: force 17.7% Step Time Lambda 23125500 462510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07390e+03 1.23435e+04 2.11352e+01 6.16350e+01 -9.08972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48659e+04 -1.52725e+04 -1.25535e+05 3.20095e+04 -9.35259e+04 Temperature Pressure (bar) Constr. rmsd 3.06186e+02 4.65706e+01 2.04021e-04 DD step 23125999 load imb.: force 19.5% Step Time Lambda 23126000 462520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17976e+03 1.24574e+04 1.56302e+01 6.13876e+01 -9.05323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43024e+04 -1.53176e+04 -1.24438e+05 3.12704e+04 -9.31677e+04 Temperature Pressure (bar) Constr. rmsd 2.99117e+02 -4.61907e+01 1.91774e-04 DD step 23126499 load imb.: force 19.5% Step Time Lambda 23126500 462530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32468e+03 1.21257e+04 3.15994e+01 4.67317e+01 -9.10831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44075e+04 -1.53223e+04 -1.25284e+05 3.12484e+04 -9.40357e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 4.63822e+00 1.91728e-04 DD step 23126999 load imb.: force 17.4% Step Time Lambda 23127000 462540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09174e+03 1.22725e+04 1.25558e+01 6.65551e+01 -9.11438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49242e+04 -1.53049e+04 -1.25930e+05 3.16090e+04 -9.43206e+04 Temperature Pressure (bar) Constr. rmsd 3.02356e+02 9.62225e+01 1.96998e-04 DD step 23127499 load imb.: force 20.1% Step Time Lambda 23127500 462550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20601e+03 1.21118e+04 2.52892e+01 6.45567e+01 -9.11109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45556e+04 -1.53434e+04 -1.25602e+05 3.10179e+04 -9.45844e+04 Temperature Pressure (bar) Constr. rmsd 2.96701e+02 -7.71068e+01 1.91360e-04 DD step 23127999 load imb.: force 20.5% Step Time Lambda 23128000 462560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01800e+03 1.23522e+04 2.03580e+01 5.16033e+01 -9.06700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49266e+04 -1.52663e+04 -1.25421e+05 3.13723e+04 -9.40484e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 9.38201e+00 1.92080e-04 DD step 23128499 load imb.: force 19.9% Step Time Lambda 23128500 462570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20960e+03 1.23535e+04 1.62436e+01 6.09131e+01 -9.14238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53345e+04 -1.54345e+04 -1.26553e+05 3.10858e+04 -9.54667e+04 Temperature Pressure (bar) Constr. rmsd 2.97351e+02 6.40223e+00 1.87882e-04 DD step 23128999 load imb.: force 20.2% Step Time Lambda 23129000 462580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02002e+03 1.20235e+04 3.04772e+01 8.85686e+01 -9.10002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41567e+04 -1.49839e+04 -1.24978e+05 3.10387e+04 -9.39394e+04 Temperature Pressure (bar) Constr. rmsd 2.96900e+02 -5.72070e+01 1.96888e-04 DD step 23129499 load imb.: force 21.1% Step Time Lambda 23129500 462590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11839e+03 1.20971e+04 2.95056e+01 6.13549e+01 -9.14248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41381e+04 -1.51296e+04 -1.25386e+05 3.16246e+04 -9.37616e+04 Temperature Pressure (bar) Constr. rmsd 3.02504e+02 4.19071e+01 1.85739e-04 DD step 23129999 load imb.: force 20.1% Step Time Lambda 23130000 462600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99734e+03 1.24849e+04 2.74791e+01 6.33456e+01 -9.05386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52504e+04 -1.52402e+04 -1.25456e+05 3.08042e+04 -9.46520e+04 Temperature Pressure (bar) Constr. rmsd 2.94657e+02 7.36668e+01 2.02036e-04 DD step 23130499 load imb.: force 17.9% Step Time Lambda 23130500 462610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00261e+03 1.21744e+04 2.58622e+01 6.67671e+01 -9.14106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42055e+04 -1.51829e+04 -1.25529e+05 3.15508e+04 -9.39785e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 -1.54446e+01 1.88479e-04 DD step 23130999 load imb.: force 20.8% Step Time Lambda 23131000 462620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97724e+03 1.21483e+04 2.05092e+01 7.13183e+01 -9.13653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50297e+04 -1.51861e+04 -1.26364e+05 3.14969e+04 -9.48668e+04 Temperature Pressure (bar) Constr. rmsd 3.01283e+02 -2.96064e+01 1.84457e-04 DD step 23131499 load imb.: force 20.3% Step Time Lambda 23131500 462630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90201e+03 1.23222e+04 2.66811e+01 7.77918e+01 -9.10974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46227e+04 -1.52230e+04 -1.25614e+05 3.12535e+04 -9.43610e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 4.15552e+01 1.86297e-04 DD step 23131999 load imb.: force 17.8% Step Time Lambda 23132000 462640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01281e+03 1.22383e+04 3.05434e+01 5.02814e+01 -9.09017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48635e+04 -1.51922e+04 -1.25625e+05 3.11363e+04 -9.44891e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 -6.76212e+01 1.92019e-04 DD step 23132499 load imb.: force 23.0% Step Time Lambda 23132500 462650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87024e+03 1.23156e+04 4.14886e+01 8.47694e+01 -9.10046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48396e+04 -1.51620e+04 -1.25694e+05 3.13797e+04 -9.43145e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 -7.78340e+00 1.93209e-04 DD step 23132999 load imb.: force 21.9% Step Time Lambda 23133000 462660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00908e+03 1.18980e+04 2.83234e+01 7.41209e+01 -9.12671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44447e+04 -1.51923e+04 -1.25895e+05 3.10946e+04 -9.47999e+04 Temperature Pressure (bar) Constr. rmsd 2.97435e+02 -8.85984e+01 2.00884e-04 DD step 23133499 load imb.: force 21.2% Step Time Lambda 23133500 462670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08989e+03 1.23273e+04 2.16251e+01 6.42532e+01 -9.14020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48744e+04 -1.52317e+04 -1.26005e+05 3.14423e+04 -9.45626e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 3.06682e+01 1.92537e-04 DD step 23133999 load imb.: force 20.8% Step Time Lambda 23134000 462680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85825e+03 1.20761e+04 3.08290e+01 3.92677e+01 -9.08263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49165e+04 -1.51517e+04 -1.25890e+05 3.13450e+04 -9.45449e+04 Temperature Pressure (bar) Constr. rmsd 2.99830e+02 6.46352e+01 1.82576e-04 DD step 23134499 load imb.: force 20.7% Step Time Lambda 23134500 462690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17291e+03 1.21812e+04 2.82399e+01 6.45283e+01 -9.07650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49871e+04 -1.53167e+04 -1.25622e+05 3.07946e+04 -9.48273e+04 Temperature Pressure (bar) Constr. rmsd 2.94565e+02 2.53535e+00 2.06418e-04 DD step 23134999 load imb.: force 21.5% Step Time Lambda 23135000 462700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89788e+03 1.20988e+04 2.02103e+01 4.37649e+01 -9.06615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41587e+04 -1.50582e+04 -1.24818e+05 3.14335e+04 -9.33842e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 -1.33187e+01 2.01001e-04 DD step 23135499 load imb.: force 19.4% Step Time Lambda 23135500 462710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07154e+03 1.22279e+04 3.88727e+01 7.05521e+01 -9.09539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48262e+04 -1.53665e+04 -1.25738e+05 3.13230e+04 -9.44147e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 -5.89008e+01 1.90059e-04 DD step 23135999 load imb.: force 20.1% Step Time Lambda 23136000 462720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15605e+03 1.22985e+04 2.12274e+01 8.16786e+01 -9.15299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50571e+04 -1.52877e+04 -1.26317e+05 3.16348e+04 -9.46825e+04 Temperature Pressure (bar) Constr. rmsd 3.02602e+02 1.51565e+01 2.15500e-04 DD step 23136499 load imb.: force 19.3% Step Time Lambda 23136500 462730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16484e+03 1.22712e+04 2.47365e+01 7.61618e+01 -9.11432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48559e+04 -1.52541e+04 -1.25716e+05 3.10289e+04 -9.46873e+04 Temperature Pressure (bar) Constr. rmsd 2.96806e+02 1.15009e+01 1.86672e-04 DD step 23136999 load imb.: force 20.3% Step Time Lambda 23137000 462740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04396e+03 1.23167e+04 1.57805e+01 5.82137e+01 -9.11423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55300e+04 -1.53059e+04 -1.26543e+05 3.14668e+04 -9.50766e+04 Temperature Pressure (bar) Constr. rmsd 3.00996e+02 -4.95801e+01 1.85462e-04 DD step 23137499 load imb.: force 18.5% Step Time Lambda 23137500 462750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14735e+03 1.22405e+04 2.48649e+01 6.56958e+01 -9.09401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49664e+04 -1.52757e+04 -1.25704e+05 3.12279e+04 -9.44759e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 7.84886e+01 1.92587e-04 DD step 23137999 load imb.: force 20.2% Step Time Lambda 23138000 462760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01323e+03 1.23667e+04 3.55134e+01 6.32739e+01 -9.12494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47615e+04 -1.53938e+04 -1.25926e+05 3.08672e+04 -9.50588e+04 Temperature Pressure (bar) Constr. rmsd 2.95260e+02 -4.42404e+01 2.06897e-04 DD step 23138499 load imb.: force 18.4% Step Time Lambda 23138500 462770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98621e+03 1.21970e+04 2.61087e+01 8.39133e+01 -9.10980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45983e+04 -1.52763e+04 -1.25679e+05 3.13096e+04 -9.43696e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 -5.63483e+01 1.97787e-04 DD step 23138999 load imb.: force 21.5% Step Time Lambda 23139000 462780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36651e+03 1.21924e+04 4.45441e+01 5.82730e+01 -9.14899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39960e+04 -1.52433e+04 -1.25068e+05 3.17931e+04 -9.32745e+04 Temperature Pressure (bar) Constr. rmsd 3.04116e+02 -4.09305e+01 2.08613e-04 DD step 23139499 load imb.: force 20.1% Step Time Lambda 23139500 462790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91260e+03 1.21792e+04 2.46216e+01 6.10616e+01 -9.15222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45964e+04 -1.51074e+04 -1.26049e+05 3.13076e+04 -9.47410e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 -3.72835e+01 2.01644e-04 DD step 23139999 load imb.: force 21.1% Step Time Lambda 23140000 462800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89678e+03 1.24276e+04 1.86603e+01 5.67062e+01 -9.05948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58197e+04 -1.53529e+04 -1.26368e+05 3.14816e+04 -9.48860e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 1.26951e+01 1.97436e-04 DD step 23140499 load imb.: force 19.7% Step Time Lambda 23140500 462810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04688e+03 1.21434e+04 2.35053e+01 5.74043e+01 -9.09963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49873e+04 -1.52770e+04 -1.25989e+05 3.16604e+04 -9.43289e+04 Temperature Pressure (bar) Constr. rmsd 3.02848e+02 1.10199e+02 1.95212e-04 DD step 23140999 load imb.: force 19.7% Step Time Lambda 23141000 462820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01362e+03 1.21760e+04 2.92962e+01 4.47083e+01 -9.12713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48928e+04 -1.53012e+04 -1.26202e+05 3.12480e+04 -9.49536e+04 Temperature Pressure (bar) Constr. rmsd 2.98903e+02 1.19333e+02 1.93106e-04 DD step 23141499 load imb.: force 20.7% Step Time Lambda 23141500 462830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04273e+03 1.23397e+04 2.74032e+01 6.30666e+01 -9.17371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50389e+04 -1.53097e+04 -1.26613e+05 3.12326e+04 -9.53802e+04 Temperature Pressure (bar) Constr. rmsd 2.98755e+02 1.39348e+01 1.94921e-04 DD step 23141999 load imb.: force 21.9% Step Time Lambda 23142000 462840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25087e+03 1.23424e+04 2.58041e+01 3.96630e+01 -9.16600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42013e+04 -1.52983e+04 -1.25501e+05 3.12168e+04 -9.42841e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 -5.84309e+01 2.03477e-04 DD step 23142499 load imb.: force 19.7% Step Time Lambda 23142500 462850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05101e+03 1.23523e+04 2.74794e+01 3.73506e+01 -9.09421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52052e+04 -1.53933e+04 -1.26072e+05 3.15330e+04 -9.45393e+04 Temperature Pressure (bar) Constr. rmsd 3.01629e+02 2.08886e+01 2.04001e-04 DD step 23142999 load imb.: force 19.8% Step Time Lambda 23143000 462860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00344e+03 1.23710e+04 3.30034e+01 6.57418e+01 -9.10072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44736e+04 -1.52515e+04 -1.25259e+05 3.18559e+04 -9.34033e+04 Temperature Pressure (bar) Constr. rmsd 3.04717e+02 8.75757e+00 2.09885e-04 DD step 23143499 load imb.: force 23.9% Step Time Lambda 23143500 462870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28430e+03 1.21321e+04 3.42961e+01 7.30941e+01 -9.08732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46745e+04 -1.53185e+04 -1.25342e+05 3.18134e+04 -9.35290e+04 Temperature Pressure (bar) Constr. rmsd 3.04311e+02 1.04187e+01 2.07154e-04 DD step 23143999 load imb.: force 18.3% Step Time Lambda 23144000 462880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27681e+03 1.22600e+04 2.39261e+01 4.77040e+01 -9.11079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49680e+04 -1.52973e+04 -1.25765e+05 3.14304e+04 -9.43344e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 -7.10612e+01 1.87560e-04 DD step 23144499 load imb.: force 23.3% Step Time Lambda 23144500 462890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00680e+03 1.22842e+04 2.71666e+01 6.46445e+01 -9.18609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47563e+04 -1.51762e+04 -1.26411e+05 3.17692e+04 -9.46414e+04 Temperature Pressure (bar) Constr. rmsd 3.03888e+02 4.80486e+01 1.83631e-04 DD step 23144999 load imb.: force 20.1% Step Time Lambda 23145000 462900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02617e+03 1.22795e+04 2.40078e+01 5.44787e+01 -9.10378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49014e+04 -1.52251e+04 -1.25780e+05 3.14568e+04 -9.43234e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 -9.49892e-01 2.17932e-04 DD step 23145499 load imb.: force 20.0% Step Time Lambda 23145500 462910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28368e+03 1.20080e+04 3.94919e+01 7.40334e+01 -9.11874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.52025e+04 -1.25758e+05 3.10469e+04 -9.47112e+04 Temperature Pressure (bar) Constr. rmsd 2.96979e+02 6.15270e+01 1.93181e-04 DD step 23145999 load imb.: force 19.6% Step Time Lambda 23146000 462920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05730e+03 1.23917e+04 3.44783e+01 6.23238e+01 -9.11579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48286e+04 -1.52740e+04 -1.25715e+05 3.09521e+04 -9.47625e+04 Temperature Pressure (bar) Constr. rmsd 2.96072e+02 1.68037e+01 2.01475e-04 DD step 23146499 load imb.: force 20.7% Step Time Lambda 23146500 462930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19591e+03 1.23518e+04 3.93800e+01 5.64027e+01 -9.13217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48286e+04 -1.52505e+04 -1.25757e+05 3.13341e+04 -9.44232e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 -2.51511e+01 2.08415e-04 DD step 23146999 load imb.: force 21.3% Step Time Lambda 23147000 462940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23144e+03 1.21510e+04 4.54377e+01 4.62889e+01 -9.11587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47987e+04 -1.53632e+04 -1.25846e+05 3.14371e+04 -9.44092e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 2.83319e+01 1.94859e-04 DD step 23147499 load imb.: force 17.6% Step Time Lambda 23147500 462950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09827e+03 1.22295e+04 4.41137e+01 5.91738e+01 -9.14981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51997e+04 -1.52250e+04 -1.26492e+05 3.13183e+04 -9.51734e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 -7.98161e-01 2.00272e-04 DD step 23147999 load imb.: force 18.4% Step Time Lambda 23148000 462960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09760e+03 1.25339e+04 2.43496e+01 4.32997e+01 -9.09224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53015e+04 -1.54340e+04 -1.25959e+05 3.17456e+04 -9.42132e+04 Temperature Pressure (bar) Constr. rmsd 3.03662e+02 1.83631e+01 1.94390e-04 DD step 23148499 load imb.: force 19.9% Step Time Lambda 23148500 462970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19394e+03 1.21651e+04 3.69774e+01 5.69740e+01 -9.14744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47258e+04 -1.54481e+04 -1.26195e+05 3.13610e+04 -9.48344e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 6.29528e+01 1.92757e-04 DD step 23148999 load imb.: force 18.5% Step Time Lambda 23149000 462980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97640e+03 1.22790e+04 3.63559e+01 6.02006e+01 -9.19445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51520e+04 -1.53371e+04 -1.27082e+05 3.16451e+04 -9.54365e+04 Temperature Pressure (bar) Constr. rmsd 3.02701e+02 -1.09098e+01 2.05952e-04 DD step 23149499 load imb.: force 21.1% Step Time Lambda 23149500 462990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15746e+03 1.23781e+04 3.86749e+01 8.53648e+01 -9.06648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58267e+04 -1.55285e+04 -1.26360e+05 3.13239e+04 -9.50365e+04 Temperature Pressure (bar) Constr. rmsd 2.99629e+02 -6.06411e+00 1.93659e-04 DD step 23149999 load imb.: force 19.9% Step Time Lambda 23150000 463000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08105e+03 1.22742e+04 2.56675e+01 8.45362e+01 -9.18216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44329e+04 -1.53118e+04 -1.26101e+05 3.16266e+04 -9.44742e+04 Temperature Pressure (bar) Constr. rmsd 3.02524e+02 1.15468e+02 1.98131e-04 DD step 23150499 load imb.: force 19.2% Step Time Lambda 23150500 463010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04766e+03 1.21591e+04 2.26091e+01 6.23046e+01 -9.15823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46095e+04 -1.52173e+04 -1.26117e+05 3.16154e+04 -9.45020e+04 Temperature Pressure (bar) Constr. rmsd 3.02416e+02 -7.92045e+00 1.90728e-04 DD step 23150999 load imb.: force 19.3% Step Time Lambda 23151000 463020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09764e+03 1.23448e+04 3.40430e+01 6.37124e+01 -9.14845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44425e+04 -1.53035e+04 -1.25690e+05 3.16229e+04 -9.40675e+04 Temperature Pressure (bar) Constr. rmsd 3.02488e+02 -9.78985e+01 1.95192e-04 DD step 23151499 load imb.: force 19.8% Step Time Lambda 23151500 463030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02267e+03 1.21488e+04 3.31856e+01 5.01303e+01 -9.16640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45342e+04 -1.51347e+04 -1.26078e+05 3.11813e+04 -9.48969e+04 Temperature Pressure (bar) Constr. rmsd 2.98264e+02 -1.04097e+01 1.98509e-04 DD step 23151999 load imb.: force 20.0% Step Time Lambda 23152000 463040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99261e+03 1.20069e+04 3.75228e+01 4.52330e+01 -9.11968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48992e+04 -1.51370e+04 -1.26151e+05 3.18568e+04 -9.42940e+04 Temperature Pressure (bar) Constr. rmsd 3.04726e+02 -3.88244e+01 1.97422e-04 DD step 23152499 load imb.: force 18.8% Step Time Lambda 23152500 463050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17694e+03 1.20037e+04 2.86877e+01 7.07128e+01 -9.13502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42789e+04 -1.51990e+04 -1.25548e+05 3.17145e+04 -9.38335e+04 Temperature Pressure (bar) Constr. rmsd 3.03365e+02 5.07827e+01 2.04764e-04 DD step 23152999 load imb.: force 18.7% Step Time Lambda 23153000 463060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11203e+03 1.22137e+04 1.77365e+01 6.93992e+01 -9.15141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50348e+04 -1.53519e+04 -1.26488e+05 3.09355e+04 -9.55523e+04 Temperature Pressure (bar) Constr. rmsd 2.95914e+02 -9.28936e+01 1.95712e-04 DD step 23153499 load imb.: force 22.6% Step Time Lambda 23153500 463070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10873e+03 1.23081e+04 5.59839e+01 6.41705e+01 -9.17738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46171e+04 -1.52270e+04 -1.26081e+05 3.15331e+04 -9.45477e+04 Temperature Pressure (bar) Constr. rmsd 3.01629e+02 -2.21952e+00 2.17066e-04 DD step 23153999 load imb.: force 17.9% Step Time Lambda 23154000 463080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27497e+03 1.23682e+04 2.13795e+01 4.72236e+01 -9.14324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51422e+04 -1.53852e+04 -1.26248e+05 3.13994e+04 -9.48486e+04 Temperature Pressure (bar) Constr. rmsd 3.00351e+02 -9.14460e+00 1.88207e-04 DD step 23154499 load imb.: force 20.6% Step Time Lambda 23154500 463090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14710e+03 1.22425e+04 2.27034e+01 7.43187e+01 -9.13841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48534e+04 -1.52191e+04 -1.25970e+05 3.13412e+04 -9.46288e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 2.82654e+01 1.89487e-04 DD step 23154999 load imb.: force 22.8% Step Time Lambda 23155000 463100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13151e+03 1.21476e+04 3.57829e+01 6.71935e+01 -9.03906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49192e+04 -1.53096e+04 -1.25237e+05 3.09369e+04 -9.43004e+04 Temperature Pressure (bar) Constr. rmsd 2.95927e+02 6.78883e+01 1.96610e-04 DD step 23155499 load imb.: force 19.8% Step Time Lambda 23155500 463110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00508e+03 1.23893e+04 2.27192e+01 4.46254e+01 -9.07704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50582e+04 -1.53730e+04 -1.25740e+05 3.18272e+04 -9.39128e+04 Temperature Pressure (bar) Constr. rmsd 3.04443e+02 -7.92147e+01 1.91883e-04 DD step 23155999 load imb.: force 18.3% Step Time Lambda 23156000 463120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11665e+03 1.24177e+04 2.84958e+01 4.66536e+01 -9.14380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47829e+04 -1.53538e+04 -1.25965e+05 3.12844e+04 -9.46808e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 -4.81927e+01 1.90375e-04 DD step 23156499 load imb.: force 19.8% Step Time Lambda 23156500 463130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13944e+03 1.22167e+04 3.91953e+01 6.82814e+01 -9.08813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53828e+04 -1.52744e+04 -1.26075e+05 3.14095e+04 -9.46653e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 -8.40956e+00 1.94146e-04 DD step 23156999 load imb.: force 20.7% Step Time Lambda 23157000 463140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08553e+03 1.21526e+04 2.68019e+01 5.93629e+01 -9.10983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46870e+04 -1.51441e+04 -1.25605e+05 3.17275e+04 -9.38775e+04 Temperature Pressure (bar) Constr. rmsd 3.03489e+02 3.60768e+01 2.10706e-04 DD step 23157499 load imb.: force 21.9% Step Time Lambda 23157500 463150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10844e+03 1.22946e+04 3.20070e+01 8.07976e+01 -9.14976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51735e+04 -1.52660e+04 -1.26421e+05 3.11829e+04 -9.52384e+04 Temperature Pressure (bar) Constr. rmsd 2.98280e+02 -7.37350e-01 1.88486e-04 DD step 23157999 load imb.: force 18.7% Step Time Lambda 23158000 463160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98615e+03 1.23075e+04 4.27277e+01 5.19553e+01 -9.08649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46462e+04 -1.53181e+04 -1.25441e+05 3.17950e+04 -9.36458e+04 Temperature Pressure (bar) Constr. rmsd 3.04135e+02 -4.71859e+01 1.98378e-04 DD step 23158499 load imb.: force 23.3% Step Time Lambda 23158500 463170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11973e+03 1.23257e+04 3.07049e+01 7.71295e+01 -9.11502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54159e+04 -1.54004e+04 -1.26413e+05 3.15158e+04 -9.48975e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 5.30066e+00 1.94390e-04 DD step 23158999 load imb.: force 17.7% Step Time Lambda 23159000 463180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28066e+03 1.23540e+04 3.63658e+01 7.34521e+01 -9.10140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53068e+04 -1.53999e+04 -1.25976e+05 3.10581e+04 -9.49182e+04 Temperature Pressure (bar) Constr. rmsd 2.97086e+02 -1.97959e+01 1.96379e-04 DD step 23159499 load imb.: force 22.1% Step Time Lambda 23159500 463190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08218e+03 1.21361e+04 3.18402e+01 5.97289e+01 -9.11766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51068e+04 -1.52933e+04 -1.26267e+05 3.13137e+04 -9.49531e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 -3.03315e+01 1.87879e-04 DD step 23159999 load imb.: force 18.3% Step Time Lambda 23160000 463200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92222e+03 1.21329e+04 3.81626e+01 5.77712e+01 -9.05889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40383e+04 -1.52197e+04 -1.24696e+05 3.16522e+04 -9.30436e+04 Temperature Pressure (bar) Constr. rmsd 3.02769e+02 -8.99254e+01 1.99148e-04 DD step 23160499 load imb.: force 16.8% Step Time Lambda 23160500 463210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13079e+03 1.22578e+04 2.60927e+01 6.69898e+01 -9.09546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49695e+04 -1.53967e+04 -1.25839e+05 3.12086e+04 -9.46305e+04 Temperature Pressure (bar) Constr. rmsd 2.98525e+02 2.38014e+01 1.88588e-04 DD step 23160999 load imb.: force 16.4% Step Time Lambda 23161000 463220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90050e+03 1.23809e+04 3.36411e+01 8.14947e+01 -9.10402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46204e+04 -1.52575e+04 -1.25521e+05 3.17906e+04 -9.37309e+04 Temperature Pressure (bar) Constr. rmsd 3.04092e+02 -2.31204e+01 2.03187e-04 DD step 23161499 load imb.: force 18.1% Step Time Lambda 23161500 463230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00410e+03 1.20174e+04 3.99920e+01 7.14854e+01 -9.13105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44139e+04 -1.50988e+04 -1.25690e+05 3.15690e+04 -9.41212e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 6.86260e+01 1.98896e-04 DD step 23161999 load imb.: force 20.5% Step Time Lambda 23162000 463240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92721e+03 1.25467e+04 2.97813e+01 7.48598e+01 -9.13202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46575e+04 -1.52904e+04 -1.25690e+05 3.21726e+04 -9.35169e+04 Temperature Pressure (bar) Constr. rmsd 3.07747e+02 -1.54689e+01 2.08331e-04 DD step 23162499 load imb.: force 20.6% Step Time Lambda 23162500 463250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00988e+03 1.20340e+04 1.49218e+01 5.71345e+01 -9.10262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45119e+04 -1.50928e+04 -1.25515e+05 3.13364e+04 -9.41786e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 6.80891e+01 1.86605e-04 DD step 23162999 load imb.: force 17.5% Step Time Lambda 23163000 463260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21723e+03 1.22094e+04 3.47849e+01 8.65979e+01 -9.13073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46775e+04 -1.52264e+04 -1.25663e+05 3.13230e+04 -9.43402e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 7.13445e+01 2.02842e-04 DD step 23163499 load imb.: force 19.1% Step Time Lambda 23163500 463270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17158e+03 1.24506e+04 3.02911e+01 7.07126e+01 -9.10244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54975e+04 -1.54128e+04 -1.26211e+05 3.11594e+04 -9.50521e+04 Temperature Pressure (bar) Constr. rmsd 2.98055e+02 -1.83463e+01 1.91169e-04 DD step 23163999 load imb.: force 18.4% Step Time Lambda 23164000 463280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95768e+03 1.22624e+04 3.05437e+01 7.17978e+01 -9.16630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49729e+04 -1.52027e+04 -1.26516e+05 3.14339e+04 -9.50823e+04 Temperature Pressure (bar) Constr. rmsd 3.00680e+02 -1.67147e-01 1.90406e-04 DD step 23164499 load imb.: force 17.6% Step Time Lambda 23164500 463290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02496e+03 1.21447e+04 2.89147e+01 7.93287e+01 -9.14025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46449e+04 -1.51556e+04 -1.25925e+05 3.15373e+04 -9.43877e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 2.49516e+01 1.99614e-04 DD step 23164999 load imb.: force 20.7% Step Time Lambda 23165000 463300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00498e+03 1.22801e+04 3.26180e+01 3.79215e+01 -9.10821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51309e+04 -1.53290e+04 -1.26186e+05 3.13866e+04 -9.47999e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 1.02633e+02 2.01843e-04 DD step 23165499 load imb.: force 18.2% Step Time Lambda 23165500 463310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03686e+03 1.22589e+04 2.04036e+01 5.84846e+01 -9.15766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46770e+04 -1.53607e+04 -1.26240e+05 3.14487e+04 -9.47909e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 -8.13663e+01 1.87374e-04 DD step 23165999 load imb.: force 17.1% Step Time Lambda 23166000 463320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18499e+03 1.21327e+04 2.79722e+01 4.76741e+01 -9.10371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48571e+04 -1.52306e+04 -1.25732e+05 3.15955e+04 -9.41360e+04 Temperature Pressure (bar) Constr. rmsd 3.02226e+02 -1.49361e+01 1.92984e-04 DD step 23166499 load imb.: force 17.8% Step Time Lambda 23166500 463330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95611e+03 1.21514e+04 3.66074e+01 5.04845e+01 -9.13430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41377e+04 -1.51816e+04 -1.25468e+05 3.19602e+04 -9.35075e+04 Temperature Pressure (bar) Constr. rmsd 3.05715e+02 3.01594e+01 2.00184e-04 DD step 23166999 load imb.: force 17.4% Step Time Lambda 23167000 463340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09495e+03 1.21351e+04 2.75415e+01 7.70079e+01 -9.14693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42490e+04 -1.52033e+04 -1.25587e+05 3.18327e+04 -9.37543e+04 Temperature Pressure (bar) Constr. rmsd 3.04495e+02 6.34162e+01 2.04931e-04 DD step 23167499 load imb.: force 23.0% Step Time Lambda 23167500 463350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15408e+03 1.22534e+04 3.25423e+01 6.48086e+01 -9.06725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50051e+04 -1.52635e+04 -1.25436e+05 3.16675e+04 -9.37687e+04 Temperature Pressure (bar) Constr. rmsd 3.02915e+02 6.31341e+01 2.05396e-04 DD step 23167999 load imb.: force 20.0% Step Time Lambda 23168000 463360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10719e+03 1.23681e+04 3.39529e+01 6.34589e+01 -9.13619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51489e+04 -1.52872e+04 -1.26225e+05 3.18940e+04 -9.43313e+04 Temperature Pressure (bar) Constr. rmsd 3.05081e+02 1.62952e+00 2.03171e-04 DD step 23168499 load imb.: force 19.1% Step Time Lambda 23168500 463370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18238e+03 1.25553e+04 2.56609e+01 5.49830e+01 -9.12524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44644e+04 -1.54681e+04 -1.25367e+05 3.14367e+04 -9.39299e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 -2.19933e+01 2.02899e-04 DD step 23168999 load imb.: force 18.4% Step Time Lambda 23169000 463380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07559e+03 1.23055e+04 2.64107e+01 7.53624e+01 -9.11118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57082e+04 -1.52975e+04 -1.26635e+05 3.14469e+04 -9.51878e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 5.26635e+01 1.87451e-04 DD step 23169499 load imb.: force 19.9% Step Time Lambda 23169500 463390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87783e+03 1.23745e+04 2.96966e+01 4.45357e+01 -9.12534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51956e+04 -1.51890e+04 -1.26311e+05 3.18459e+04 -9.44655e+04 Temperature Pressure (bar) Constr. rmsd 3.04622e+02 1.20901e+02 1.95799e-04 DD step 23169999 load imb.: force 20.9% Step Time Lambda 23170000 463400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04578e+03 1.23277e+04 2.57230e+01 8.34495e+01 -9.16412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48662e+04 -1.53162e+04 -1.26341e+05 3.15874e+04 -9.47536e+04 Temperature Pressure (bar) Constr. rmsd 3.02149e+02 -1.01981e+02 2.09317e-04 DD step 23170499 load imb.: force 20.7% Step Time Lambda 23170500 463410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08163e+03 1.20329e+04 3.14239e+01 6.88449e+01 -9.11050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49276e+04 -1.51210e+04 -1.25939e+05 3.11211e+04 -9.48178e+04 Temperature Pressure (bar) Constr. rmsd 2.97688e+02 8.07635e+01 1.98166e-04 DD step 23170999 load imb.: force 20.8% Step Time Lambda 23171000 463420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07661e+03 1.22972e+04 2.98275e+01 6.63568e+01 -9.04250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53963e+04 -1.51778e+04 -1.25529e+05 3.13489e+04 -9.41803e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 -3.98903e+01 1.85108e-04 DD step 23171499 load imb.: force 22.9% Step Time Lambda 23171500 463430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07926e+03 1.20212e+04 3.02852e+01 5.49853e+01 -9.10754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40456e+04 -1.51157e+04 -1.25051e+05 3.12549e+04 -9.37960e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 2.98275e+01 1.94764e-04 DD step 23171999 load imb.: force 18.4% Step Time Lambda 23172000 463440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10010e+03 1.22186e+04 2.12946e+01 5.60956e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47947e+04 -1.53326e+04 -1.25810e+05 3.15507e+04 -9.42589e+04 Temperature Pressure (bar) Constr. rmsd 3.01798e+02 -6.00546e+01 1.97141e-04 DD step 23172499 load imb.: force 17.8% Step Time Lambda 23172500 463450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29394e+03 1.23528e+04 4.63859e+01 6.92954e+01 -9.15863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53923e+04 -1.54048e+04 -1.26621e+05 3.13929e+04 -9.52281e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -2.63926e+01 1.99067e-04 DD step 23172999 load imb.: force 18.5% Step Time Lambda 23173000 463460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17867e+03 1.23385e+04 3.18357e+01 6.38035e+01 -9.12481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49354e+04 -1.53725e+04 -1.25943e+05 3.15524e+04 -9.43907e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 2.25830e+01 1.93718e-04 DD step 23173499 load imb.: force 24.9% Step Time Lambda 23173500 463470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09657e+03 1.20835e+04 2.10483e+01 8.66708e+01 -9.15985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45016e+04 -1.52029e+04 -1.26015e+05 3.12288e+04 -9.47865e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 1.16709e+02 2.00899e-04 DD step 23173999 load imb.: force 18.6% Step Time Lambda 23174000 463480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98716e+03 1.21872e+04 2.52420e+01 9.55506e+01 -9.07685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48803e+04 -1.52753e+04 -1.25629e+05 3.09077e+04 -9.47212e+04 Temperature Pressure (bar) Constr. rmsd 2.95647e+02 -3.91976e+00 2.01465e-04 DD step 23174499 load imb.: force 23.0% Step Time Lambda 23174500 463490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21173e+03 1.22643e+04 2.10230e+01 8.13544e+01 -9.14138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47978e+04 -1.51932e+04 -1.25826e+05 3.17851e+04 -9.40412e+04 Temperature Pressure (bar) Constr. rmsd 3.04040e+02 -4.83577e+01 2.05170e-04 DD step 23174999 load imb.: force 22.6% Step Time Lambda 23175000 463500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08907e+03 1.21411e+04 3.78453e+01 5.70876e+01 -9.14557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46463e+04 -1.53805e+04 -1.26157e+05 3.13230e+04 -9.48343e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 -2.64737e+01 2.03543e-04 DD step 23175499 load imb.: force 20.1% Step Time Lambda 23175500 463510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11713e+03 1.20358e+04 3.12361e+01 5.53779e+01 -9.06678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46317e+04 -1.50863e+04 -1.25146e+05 3.12874e+04 -9.38589e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 -3.45778e+00 1.90425e-04 DD step 23175999 load imb.: force 22.2% Step Time Lambda 23176000 463520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98440e+03 1.23262e+04 2.30680e+01 5.81140e+01 -9.03312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46774e+04 -1.53501e+04 -1.24967e+05 3.16649e+04 -9.33021e+04 Temperature Pressure (bar) Constr. rmsd 3.02890e+02 -3.94621e+01 2.01584e-04 DD step 23176499 load imb.: force 20.4% Step Time Lambda 23176500 463530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93328e+03 1.22243e+04 2.65752e+01 6.03945e+01 -9.10600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45508e+04 -1.52804e+04 -1.25647e+05 3.12772e+04 -9.43695e+04 Temperature Pressure (bar) Constr. rmsd 2.99181e+02 3.72643e+00 2.11587e-04 DD step 23176999 load imb.: force 22.6% Step Time Lambda 23177000 463540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29274e+03 1.20994e+04 2.03343e+01 5.17691e+01 -9.10770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43559e+04 -1.51971e+04 -1.25166e+05 3.17780e+04 -9.33879e+04 Temperature Pressure (bar) Constr. rmsd 3.03972e+02 -8.17297e+00 2.05233e-04 DD step 23177499 load imb.: force 18.8% Step Time Lambda 23177500 463550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01279e+03 1.22261e+04 1.86544e+01 4.69657e+01 -9.09236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44434e+04 -1.53127e+04 -1.25375e+05 3.13213e+04 -9.40540e+04 Temperature Pressure (bar) Constr. rmsd 2.99603e+02 9.88746e+01 2.10009e-04 DD step 23177999 load imb.: force 22.5% Step Time Lambda 23178000 463560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11648e+03 1.23460e+04 3.73030e+01 7.13286e+01 -9.12973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45260e+04 -1.54124e+04 -1.25665e+05 3.15102e+04 -9.41544e+04 Temperature Pressure (bar) Constr. rmsd 3.01410e+02 4.80220e+01 2.00962e-04 DD step 23178499 load imb.: force 18.5% Step Time Lambda 23178500 463570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16929e+03 1.21126e+04 4.31176e+01 5.28179e+01 -9.09938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42496e+04 -1.52782e+04 -1.25144e+05 3.13398e+04 -9.38038e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 5.53885e+01 1.90964e-04 DD step 23178999 load imb.: force 24.4% Step Time Lambda 23179000 463580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96711e+03 1.21736e+04 4.34001e+01 6.91521e+01 -9.15599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45175e+04 -1.52016e+04 -1.26026e+05 3.11803e+04 -9.48455e+04 Temperature Pressure (bar) Constr. rmsd 2.98255e+02 -2.84605e+01 1.87244e-04 DD step 23179499 load imb.: force 20.8% Step Time Lambda 23179500 463590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09682e+03 1.22211e+04 3.84197e+01 8.17469e+01 -9.13094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40665e+04 -1.52821e+04 -1.25220e+05 3.13560e+04 -9.38640e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 -3.50486e+01 1.97272e-04 DD step 23179999 load imb.: force 21.2% Step Time Lambda 23180000 463600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91448e+03 1.19396e+04 3.03919e+01 4.82644e+01 -9.12713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41501e+04 -1.50401e+04 -1.25529e+05 3.11424e+04 -9.43863e+04 Temperature Pressure (bar) Constr. rmsd 2.97892e+02 -5.90601e+00 1.92610e-04 DD step 23180499 load imb.: force 19.2% Step Time Lambda 23180500 463610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16859e+03 1.22819e+04 3.47171e+01 5.73728e+01 -9.11953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48882e+04 -1.52920e+04 -1.25833e+05 3.12236e+04 -9.46094e+04 Temperature Pressure (bar) Constr. rmsd 2.98669e+02 1.03484e+01 1.91668e-04 DD step 23180999 load imb.: force 17.8% Step Time Lambda 23181000 463620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15156e+03 1.23563e+04 3.57096e+01 5.27844e+01 -9.10358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49232e+04 -1.53343e+04 -1.25697e+05 3.11106e+04 -9.45863e+04 Temperature Pressure (bar) Constr. rmsd 2.97588e+02 -8.75504e+01 1.88514e-04 DD step 23181499 load imb.: force 23.4% Step Time Lambda 23181500 463630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12565e+03 1.22760e+04 1.77852e+01 7.24858e+01 -9.13518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50552e+04 -1.53605e+04 -1.26276e+05 3.12951e+04 -9.49805e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 -8.53378e+01 1.82152e-04 DD step 23181999 load imb.: force 19.9% Step Time Lambda 23182000 463640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28109e+03 1.22050e+04 2.16870e+01 5.94343e+01 -9.14413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45206e+04 -1.51818e+04 -1.25576e+05 3.14291e+04 -9.41473e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 -7.94380e+01 1.93194e-04 DD step 23182499 load imb.: force 18.3% Step Time Lambda 23182500 463650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14669e+03 1.23468e+04 1.77108e+01 6.03801e+01 -9.10780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47222e+04 -1.52385e+04 -1.25467e+05 3.13911e+04 -9.40761e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 -3.20442e-01 2.00910e-04 DD step 23182999 load imb.: force 20.4% Step Time Lambda 23183000 463660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05545e+03 1.23490e+04 2.82395e+01 5.19866e+01 -9.12084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51002e+04 -1.53396e+04 -1.26164e+05 3.07689e+04 -9.53946e+04 Temperature Pressure (bar) Constr. rmsd 2.94319e+02 -8.63847e+00 1.81175e-04 DD step 23183499 load imb.: force 19.3% Step Time Lambda 23183500 463670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09044e+03 1.23957e+04 1.42666e+01 5.31186e+01 -9.10555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49490e+04 -1.52730e+04 -1.25724e+05 3.11435e+04 -9.45805e+04 Temperature Pressure (bar) Constr. rmsd 2.97903e+02 -1.08878e+02 1.89914e-04 DD step 23183999 load imb.: force 21.1% Step Time Lambda 23184000 463680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03416e+03 1.22208e+04 3.04848e+01 4.70695e+01 -9.15641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43436e+04 -1.53907e+04 -1.25966e+05 3.16804e+04 -9.42855e+04 Temperature Pressure (bar) Constr. rmsd 3.03039e+02 -7.28251e+01 1.88523e-04 DD step 23184499 load imb.: force 20.4% Step Time Lambda 23184500 463690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10928e+03 1.22182e+04 2.24788e+01 5.50747e+01 -9.11871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47014e+04 -1.52717e+04 -1.25755e+05 3.13717e+04 -9.43836e+04 Temperature Pressure (bar) Constr. rmsd 3.00085e+02 4.24060e+01 1.91956e-04 DD step 23184999 load imb.: force 18.8% Step Time Lambda 23185000 463700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03308e+03 1.23252e+04 2.73268e+01 5.61156e+01 -9.10446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53607e+04 -1.53244e+04 -1.26288e+05 3.14998e+04 -9.47882e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 -1.32092e+01 2.09783e-04 DD step 23185499 load imb.: force 23.4% Step Time Lambda 23185500 463710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14024e+03 1.23482e+04 3.33576e+01 6.46600e+01 -9.12355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47450e+04 -1.54344e+04 -1.25828e+05 3.13591e+04 -9.44693e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 -6.25810e+01 1.98659e-04 DD step 23185999 load imb.: force 23.8% Step Time Lambda 23186000 463720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14191e+03 1.22414e+04 2.03962e+01 7.87092e+01 -9.12840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46570e+04 -1.53418e+04 -1.25800e+05 3.15104e+04 -9.42901e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 1.94773e+01 1.96028e-04 DD step 23186499 load imb.: force 22.3% Step Time Lambda 23186500 463730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23285e+03 1.20032e+04 2.43722e+01 5.35794e+01 -9.06065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46104e+04 -1.52233e+04 -1.25126e+05 3.11829e+04 -9.39434e+04 Temperature Pressure (bar) Constr. rmsd 2.98280e+02 1.25310e+01 1.96714e-04 DD step 23186999 load imb.: force 19.4% Step Time Lambda 23187000 463740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16659e+03 1.22323e+04 2.83093e+01 5.11091e+01 -9.09558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48837e+04 -1.52881e+04 -1.25649e+05 3.17954e+04 -9.38539e+04 Temperature Pressure (bar) Constr. rmsd 3.04138e+02 -4.99805e+01 1.93806e-04 DD step 23187499 load imb.: force 20.6% Step Time Lambda 23187500 463750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01605e+03 1.22652e+04 2.56505e+01 6.63932e+01 -9.09819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48264e+04 -1.54545e+04 -1.25890e+05 3.11607e+04 -9.47288e+04 Temperature Pressure (bar) Constr. rmsd 2.98068e+02 -9.18652e+00 1.86635e-04 DD step 23187999 load imb.: force 19.1% Step Time Lambda 23188000 463760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01410e+03 1.22275e+04 2.59291e+01 5.27711e+01 -9.10260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.52073e+04 -1.25817e+05 3.13046e+04 -9.45121e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 -6.09249e+01 2.06637e-04 DD step 23188499 load imb.: force 19.2% Step Time Lambda 23188500 463770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26504e+03 1.25252e+04 1.51151e+01 6.56762e+01 -9.16039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48787e+04 -1.54638e+04 -1.26075e+05 3.18160e+04 -9.42593e+04 Temperature Pressure (bar) Constr. rmsd 3.04336e+02 -4.74766e+01 2.13492e-04 DD step 23188999 load imb.: force 17.8% Step Time Lambda 23189000 463780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02549e+03 1.22076e+04 1.63446e+01 6.40040e+01 -9.13907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46604e+04 -1.51899e+04 -1.25927e+05 3.16613e+04 -9.42661e+04 Temperature Pressure (bar) Constr. rmsd 3.02856e+02 1.07227e+01 1.99621e-04 DD step 23189499 load imb.: force 17.6% Step Time Lambda 23189500 463790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21440e+03 1.22266e+04 2.76204e+01 5.37367e+01 -9.18548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43454e+04 -1.52717e+04 -1.25950e+05 3.12035e+04 -9.47461e+04 Temperature Pressure (bar) Constr. rmsd 2.98477e+02 -5.59782e+01 1.98575e-04 DD step 23189999 load imb.: force 22.6% Step Time Lambda 23190000 463800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03039e+03 1.21571e+04 2.78759e+01 8.98574e+01 -9.06311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48831e+04 -1.51919e+04 -1.25401e+05 3.10708e+04 -9.43302e+04 Temperature Pressure (bar) Constr. rmsd 2.97207e+02 7.58884e+01 1.94596e-04 DD step 23190499 load imb.: force 18.6% Step Time Lambda 23190500 463810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04009e+03 1.22341e+04 2.42369e+01 8.21781e+01 -9.10386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49229e+04 -1.53829e+04 -1.25964e+05 3.16120e+04 -9.43518e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 2.18797e+01 2.01736e-04 DD step 23190999 load imb.: force 20.8% Step Time Lambda 23191000 463820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29995e+03 1.22867e+04 4.46720e+01 7.96805e+01 -9.11397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49872e+04 -1.52591e+04 -1.25675e+05 3.14023e+04 -9.42726e+04 Temperature Pressure (bar) Constr. rmsd 3.00379e+02 3.30633e+01 1.93834e-04 DD step 23191499 load imb.: force 17.0% Step Time Lambda 23191500 463830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18692e+03 1.21927e+04 3.34080e+01 8.22038e+01 -9.17116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45149e+04 -1.52602e+04 -1.25991e+05 3.10551e+04 -9.49363e+04 Temperature Pressure (bar) Constr. rmsd 2.97057e+02 1.90002e+01 1.95358e-04 DD step 23191999 load imb.: force 18.8% Step Time Lambda 23192000 463840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04495e+03 1.21800e+04 2.62638e+01 8.95270e+01 -9.09839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43736e+04 -1.52001e+04 -1.25217e+05 3.13622e+04 -9.38546e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 1.25085e+01 1.97398e-04 DD step 23192499 load imb.: force 21.5% Step Time Lambda 23192500 463850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18017e+03 1.22325e+04 2.19392e+01 4.88468e+01 -9.11838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45696e+04 -1.52062e+04 -1.25476e+05 3.12880e+04 -9.41881e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 3.08786e+01 1.96397e-04 DD step 23192999 load imb.: force 22.5% Step Time Lambda 23193000 463860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15277e+03 1.24387e+04 2.94029e+01 7.06872e+01 -9.14686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50248e+04 -1.52211e+04 -1.26023e+05 3.13184e+04 -9.47045e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 -2.11857e+01 1.87725e-04 DD step 23193499 load imb.: force 18.0% Step Time Lambda 23193500 463870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88702e+03 1.22361e+04 3.23036e+01 4.86711e+01 -9.09469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47136e+04 -1.51706e+04 -1.25627e+05 3.12476e+04 -9.43794e+04 Temperature Pressure (bar) Constr. rmsd 2.98898e+02 -4.53521e+01 1.91378e-04 DD step 23193999 load imb.: force 21.5% Step Time Lambda 23194000 463880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32157e+03 1.23114e+04 4.36431e+01 7.69001e+01 -9.11493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53211e+04 -1.52608e+04 -1.25978e+05 3.12950e+04 -9.46828e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 6.81927e+01 1.97356e-04 DD step 23194499 load imb.: force 18.4% Step Time Lambda 23194500 463890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07246e+03 1.22854e+04 3.58845e+01 6.97035e+01 -9.12770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45239e+04 -1.52956e+04 -1.25633e+05 3.21773e+04 -9.34558e+04 Temperature Pressure (bar) Constr. rmsd 3.07792e+02 -7.38196e+01 2.05975e-04 DD step 23194999 load imb.: force 19.9% Step Time Lambda 23195000 463900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08010e+03 1.21990e+04 1.49161e+01 6.32582e+01 -9.08931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50784e+04 -1.52683e+04 -1.25883e+05 3.11464e+04 -9.47362e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 -3.77498e+01 1.98014e-04 DD step 23195499 load imb.: force 18.6% Step Time Lambda 23195500 463910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02023e+03 1.22110e+04 2.78177e+01 5.69429e+01 -9.12013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46635e+04 -1.51943e+04 -1.25743e+05 3.18380e+04 -9.39051e+04 Temperature Pressure (bar) Constr. rmsd 3.04546e+02 1.65256e+00 1.99937e-04 DD step 23195999 load imb.: force 17.1% Step Time Lambda 23196000 463920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06323e+03 1.23347e+04 1.43616e+01 5.01190e+01 -9.14810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45520e+04 -1.53789e+04 -1.25949e+05 3.12711e+04 -9.46783e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 -2.85108e+01 1.98967e-04 DD step 23196499 load imb.: force 19.6% Step Time Lambda 23196500 463930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10666e+03 1.24160e+04 2.93235e+01 6.77990e+01 -9.12684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52067e+04 -1.53190e+04 -1.26174e+05 3.17565e+04 -9.44179e+04 Temperature Pressure (bar) Constr. rmsd 3.03766e+02 4.81147e+01 2.00672e-04 DD step 23196999 load imb.: force 18.9% Step Time Lambda 23197000 463940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22204e+03 1.20449e+04 3.63714e+01 4.77591e+01 -9.17227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44384e+04 -1.51940e+04 -1.26004e+05 3.14530e+04 -9.45509e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 -1.09985e+01 1.91974e-04 DD step 23197499 load imb.: force 19.4% Step Time Lambda 23197500 463950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09652e+03 1.20756e+04 3.05550e+01 5.06657e+01 -9.10097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54061e+04 -1.53729e+04 -1.26535e+05 3.15216e+04 -9.50138e+04 Temperature Pressure (bar) Constr. rmsd 3.01520e+02 2.51484e+01 1.89485e-04 DD step 23197999 load imb.: force 18.4% Step Time Lambda 23198000 463960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06326e+03 1.23327e+04 3.59957e+01 5.64583e+01 -9.08246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53094e+04 -1.53913e+04 -1.26037e+05 3.12587e+04 -9.47782e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 -8.89915e+00 1.98991e-04 DD step 23198499 load imb.: force 17.7% Step Time Lambda 23198500 463970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05985e+03 1.23439e+04 2.73108e+01 6.82725e+01 -9.10304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53876e+04 -1.52552e+04 -1.26174e+05 3.14907e+04 -9.46832e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 5.09930e+01 2.01484e-04 DD step 23198999 load imb.: force 21.1% Step Time Lambda 23199000 463980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14243e+03 1.25100e+04 3.17117e+01 6.28383e+01 -9.08942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54905e+04 -1.53240e+04 -1.25962e+05 3.16162e+04 -9.43456e+04 Temperature Pressure (bar) Constr. rmsd 3.02424e+02 -3.06430e+01 1.96181e-04 DD step 23199499 load imb.: force 17.9% Step Time Lambda 23199500 463990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23305e+03 1.21554e+04 2.19097e+01 5.97035e+01 -9.07387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52381e+04 -1.52873e+04 -1.25794e+05 3.19794e+04 -9.38147e+04 Temperature Pressure (bar) Constr. rmsd 3.05898e+02 1.16764e+02 2.08317e-04 DD step 23199999 load imb.: force 17.2% Step Time Lambda 23200000 464000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11082e+03 1.22388e+04 3.62918e+01 7.04358e+01 -9.10690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45303e+04 -1.52286e+04 -1.25372e+05 3.15845e+04 -9.37871e+04 Temperature Pressure (bar) Constr. rmsd 3.02121e+02 2.53876e+01 1.88363e-04 DD step 23200499 load imb.: force 18.1% Step Time Lambda 23200500 464010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14523e+03 1.21223e+04 2.65871e+01 6.61840e+01 -9.11644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44123e+04 -1.51910e+04 -1.25407e+05 3.13695e+04 -9.40378e+04 Temperature Pressure (bar) Constr. rmsd 3.00065e+02 -4.33298e+01 1.92772e-04 DD step 23200999 load imb.: force 18.1% Step Time Lambda 23201000 464020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01919e+03 1.23255e+04 2.07227e+01 8.68787e+01 -9.13517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52736e+04 -1.53556e+04 -1.26529e+05 3.13833e+04 -9.51452e+04 Temperature Pressure (bar) Constr. rmsd 3.00197e+02 7.79208e+01 1.92981e-04 DD step 23201499 load imb.: force 21.8% Step Time Lambda 23201500 464030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01309e+03 1.22091e+04 2.18658e+01 5.97574e+01 -9.13735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46341e+04 -1.52908e+04 -1.25995e+05 3.09440e+04 -9.50506e+04 Temperature Pressure (bar) Constr. rmsd 2.95994e+02 -2.25616e+01 1.86179e-04 DD step 23201999 load imb.: force 19.1% Step Time Lambda 23202000 464040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02132e+03 1.23540e+04 3.26057e+01 6.54933e+01 -9.12785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51434e+04 -1.54672e+04 -1.26416e+05 3.13231e+04 -9.50926e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 6.86093e+01 2.02424e-04 DD step 23202499 load imb.: force 17.9% Step Time Lambda 23202500 464050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00365e+03 1.22890e+04 2.86506e+01 6.50720e+01 -9.13715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43253e+04 -1.52416e+04 -1.25552e+05 3.13202e+04 -9.42318e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 3.93428e+01 2.00543e-04 DD step 23202999 load imb.: force 20.0% Step Time Lambda 23203000 464060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93061e+03 1.20092e+04 2.48801e+01 6.46757e+01 -9.08609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45508e+04 -1.51836e+04 -1.25566e+05 3.18051e+04 -9.37608e+04 Temperature Pressure (bar) Constr. rmsd 3.04232e+02 3.65029e+01 2.00148e-04 DD step 23203499 load imb.: force 20.9% Step Time Lambda 23203500 464070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07565e+03 1.24866e+04 4.60528e+01 6.43133e+01 -9.18665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50287e+04 -1.53082e+04 -1.26531e+05 3.07848e+04 -9.57460e+04 Temperature Pressure (bar) Constr. rmsd 2.94471e+02 -2.24713e+00 2.01889e-04 DD step 23203999 load imb.: force 22.8% Step Time Lambda 23204000 464080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04247e+03 1.21582e+04 2.01618e+01 5.26280e+01 -9.14432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46872e+04 -1.51643e+04 -1.26021e+05 3.13580e+04 -9.46632e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 -3.52835e+01 1.87696e-04 DD step 23204499 load imb.: force 17.9% Step Time Lambda 23204500 464090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06035e+03 1.21714e+04 2.77635e+01 6.18289e+01 -9.13476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49952e+04 -1.53040e+04 -1.26325e+05 3.10051e+04 -9.53203e+04 Temperature Pressure (bar) Constr. rmsd 2.96579e+02 -1.20279e+00 1.90726e-04 DD step 23204999 load imb.: force 18.1% Step Time Lambda 23205000 464100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98606e+03 1.24762e+04 2.96472e+01 5.06024e+01 -9.08900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51900e+04 -1.54057e+04 -1.25943e+05 3.17351e+04 -9.42081e+04 Temperature Pressure (bar) Constr. rmsd 3.03562e+02 5.23690e+01 2.05954e-04 DD step 23205499 load imb.: force 20.7% Step Time Lambda 23205500 464110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94682e+03 1.19132e+04 3.74620e+01 5.73172e+01 -9.17629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39842e+04 -1.50309e+04 -1.25823e+05 3.11403e+04 -9.46828e+04 Temperature Pressure (bar) Constr. rmsd 2.97872e+02 -5.32030e+01 1.89748e-04 DD step 23205999 load imb.: force 20.8% Step Time Lambda 23206000 464120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01109e+03 1.22679e+04 2.44245e+01 5.29335e+01 -9.08244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52061e+04 -1.51205e+04 -1.25795e+05 3.15695e+04 -9.42253e+04 Temperature Pressure (bar) Constr. rmsd 3.01977e+02 9.80908e+00 2.06255e-04 DD step 23206499 load imb.: force 18.7% Step Time Lambda 23206500 464130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02148e+03 1.21720e+04 1.87727e+01 6.82329e+01 -9.13436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49707e+04 -1.53438e+04 -1.26378e+05 3.15628e+04 -9.48150e+04 Temperature Pressure (bar) Constr. rmsd 3.01913e+02 4.62454e+01 2.07614e-04 DD step 23206999 load imb.: force 18.9% Step Time Lambda 23207000 464140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09108e+03 1.19501e+04 5.24833e+01 5.72701e+01 -9.12852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41344e+04 -1.50169e+04 -1.25286e+05 3.15283e+04 -9.37573e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 -2.33892e+01 1.94830e-04 DD step 23207499 load imb.: force 16.5% Step Time Lambda 23207500 464150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10384e+03 1.20336e+04 1.99737e+01 4.56172e+01 -9.16466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41720e+04 -1.51092e+04 -1.25725e+05 3.16872e+04 -9.40375e+04 Temperature Pressure (bar) Constr. rmsd 3.03104e+02 -9.56338e+00 1.93020e-04 DD step 23207999 load imb.: force 18.8% Step Time Lambda 23208000 464160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00103e+03 1.20290e+04 1.85536e+01 7.26246e+01 -9.11097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46163e+04 -1.49789e+04 -1.25584e+05 3.16751e+04 -9.39086e+04 Temperature Pressure (bar) Constr. rmsd 3.02988e+02 9.84009e+00 1.90019e-04 DD step 23208499 load imb.: force 21.0% Step Time Lambda 23208500 464170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22395e+03 1.24553e+04 3.18074e+01 6.71659e+01 -9.20495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53751e+04 -1.52428e+04 -1.26889e+05 3.16674e+04 -9.52218e+04 Temperature Pressure (bar) Constr. rmsd 3.02914e+02 -1.18659e+01 1.89177e-04 DD step 23208999 load imb.: force 20.1% Step Time Lambda 23209000 464180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95791e+03 1.21757e+04 2.52602e+01 5.22343e+01 -9.12312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48265e+04 -1.52555e+04 -1.26102e+05 3.13505e+04 -9.47515e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 -8.64418e+00 1.93909e-04 DD step 23209499 load imb.: force 21.7% Step Time Lambda 23209500 464190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08026e+03 1.22706e+04 2.80784e+01 3.66535e+01 -9.10194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49796e+04 -1.51885e+04 -1.25772e+05 3.14043e+04 -9.43675e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 2.30245e+01 1.86924e-04 DD step 23209999 load imb.: force 19.2% Step Time Lambda 23210000 464200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08634e+03 1.21490e+04 2.15969e+01 8.19895e+01 -9.11065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41870e+04 -1.51391e+04 -1.25094e+05 3.11971e+04 -9.38965e+04 Temperature Pressure (bar) Constr. rmsd 2.98416e+02 -7.50276e+00 1.91224e-04 DD step 23210499 load imb.: force 19.0% Step Time Lambda 23210500 464210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14321e+03 1.21625e+04 4.17624e+01 6.16886e+01 -9.09502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46618e+04 -1.51975e+04 -1.25400e+05 3.17125e+04 -9.36877e+04 Temperature Pressure (bar) Constr. rmsd 3.03346e+02 -2.39512e+01 1.98128e-04 DD step 23210999 load imb.: force 25.1% Step Time Lambda 23211000 464220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07642e+03 1.22489e+04 2.55823e+01 5.84804e+01 -9.14184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46257e+04 -1.51663e+04 -1.25801e+05 3.14911e+04 -9.43099e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 -1.07896e+02 2.01158e-04 DD step 23211499 load imb.: force 24.2% Step Time Lambda 23211500 464230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91929e+03 1.22093e+04 1.96032e+01 5.79549e+01 -9.08453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46968e+04 -1.50858e+04 -1.25422e+05 3.13715e+04 -9.40502e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 -3.95791e+00 1.89384e-04 DD step 23211999 load imb.: force 21.5% Step Time Lambda 23212000 464240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07848e+03 1.24416e+04 3.06474e+01 6.34134e+01 -9.14152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54705e+04 -1.52890e+04 -1.26561e+05 3.16402e+04 -9.49203e+04 Temperature Pressure (bar) Constr. rmsd 3.02654e+02 -1.91342e+00 1.93587e-04 DD step 23212499 load imb.: force 19.0% Step Time Lambda 23212500 464250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16597e+03 1.23448e+04 2.32859e+01 4.47779e+01 -9.12467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46208e+04 -1.52383e+04 -1.25527e+05 3.15566e+04 -9.39703e+04 Temperature Pressure (bar) Constr. rmsd 3.01854e+02 -6.34063e+00 2.04938e-04 DD step 23212999 load imb.: force 19.1% Step Time Lambda 23213000 464260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98234e+03 1.23101e+04 2.44766e+01 5.28568e+01 -9.12209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44583e+04 -1.52615e+04 -1.25571e+05 3.16178e+04 -9.39532e+04 Temperature Pressure (bar) Constr. rmsd 3.02440e+02 -1.72372e+01 2.02000e-04 DD step 23213499 load imb.: force 17.6% Step Time Lambda 23213500 464270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02407e+03 1.26109e+04 4.00331e+01 7.38728e+01 -9.11924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51874e+04 -1.53644e+04 -1.25995e+05 3.11986e+04 -9.47967e+04 Temperature Pressure (bar) Constr. rmsd 2.98430e+02 2.75178e+00 1.92117e-04 DD step 23213999 load imb.: force 18.5% Step Time Lambda 23214000 464280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95685e+03 1.21942e+04 2.65539e+01 5.36078e+01 -9.14981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36341e+04 -1.50942e+04 -1.24995e+05 3.11360e+04 -9.38592e+04 Temperature Pressure (bar) Constr. rmsd 2.97831e+02 -4.81631e+01 1.91739e-04 DD step 23214499 load imb.: force 17.4% Step Time Lambda 23214500 464290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13418e+03 1.23469e+04 3.21759e+01 6.27954e+01 -9.14938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48275e+04 -1.52457e+04 -1.25991e+05 3.15081e+04 -9.44828e+04 Temperature Pressure (bar) Constr. rmsd 3.01391e+02 5.24168e+01 2.04331e-04 DD step 23214999 load imb.: force 18.3% Step Time Lambda 23215000 464300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98067e+03 1.22339e+04 1.66059e+01 6.58844e+01 -9.09395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47100e+04 -1.52419e+04 -1.25594e+05 3.14971e+04 -9.40973e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 5.75868e+01 1.90961e-04 DD step 23215499 load imb.: force 20.3% Step Time Lambda 23215500 464310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90733e+03 1.25693e+04 1.67774e+01 5.11042e+01 -9.09089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50546e+04 -1.54702e+04 -1.25889e+05 3.15184e+04 -9.43708e+04 Temperature Pressure (bar) Constr. rmsd 3.01488e+02 -9.49587e+01 1.97895e-04 DD step 23215999 load imb.: force 17.9% Step Time Lambda 23216000 464320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98900e+03 1.21889e+04 2.33747e+01 7.52228e+01 -9.09750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48031e+04 -1.51806e+04 -1.25682e+05 3.15208e+04 -9.41614e+04 Temperature Pressure (bar) Constr. rmsd 3.01512e+02 -4.75945e+01 2.01006e-04 DD step 23216499 load imb.: force 21.3% Step Time Lambda 23216500 464330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10828e+03 1.21238e+04 2.81025e+01 6.48292e+01 -9.06165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46715e+04 -1.51808e+04 -1.25144e+05 3.14443e+04 -9.36996e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 -7.29251e+00 1.91638e-04 DD step 23216999 load imb.: force 18.4% Step Time Lambda 23217000 464340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21695e+03 1.22359e+04 2.46857e+01 6.48026e+01 -9.06232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51127e+04 -1.52140e+04 -1.25408e+05 3.11452e+04 -9.42624e+04 Temperature Pressure (bar) Constr. rmsd 2.97919e+02 7.79524e+01 2.08976e-04 DD step 23217499 load imb.: force 16.8% Step Time Lambda 23217500 464350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06519e+03 1.22237e+04 2.19311e+01 7.91658e+01 -9.10269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48412e+04 -1.52973e+04 -1.25775e+05 3.09727e+04 -9.48026e+04 Temperature Pressure (bar) Constr. rmsd 2.96269e+02 -1.38918e+02 1.94224e-04 DD step 23217999 load imb.: force 17.9% Step Time Lambda 23218000 464360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05917e+03 1.22317e+04 3.76560e+01 5.63957e+01 -9.10855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51168e+04 -1.51309e+04 -1.25948e+05 3.11256e+04 -9.48226e+04 Temperature Pressure (bar) Constr. rmsd 2.97732e+02 6.13182e+01 1.95816e-04 DD step 23218499 load imb.: force 18.8% Step Time Lambda 23218500 464370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03023e+03 1.22164e+04 2.72165e+01 6.46468e+01 -9.11323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47583e+04 -1.51722e+04 -1.25724e+05 3.15539e+04 -9.41705e+04 Temperature Pressure (bar) Constr. rmsd 3.01828e+02 -3.46714e+01 1.98252e-04 DD step 23218999 load imb.: force 21.9% Step Time Lambda 23219000 464380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99948e+03 1.23092e+04 2.43370e+01 5.68872e+01 -9.12632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49965e+04 -1.53164e+04 -1.26186e+05 3.16034e+04 -9.45829e+04 Temperature Pressure (bar) Constr. rmsd 3.02302e+02 1.42276e+01 1.90478e-04 DD step 23219499 load imb.: force 22.5% Step Time Lambda 23219500 464390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98118e+03 1.22571e+04 1.43227e+01 8.71006e+01 -9.09665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48618e+04 -1.51857e+04 -1.25674e+05 3.11230e+04 -9.45514e+04 Temperature Pressure (bar) Constr. rmsd 2.97706e+02 4.39052e-01 1.92957e-04 DD step 23219999 load imb.: force 20.4% Step Time Lambda 23220000 464400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21065e+03 1.23038e+04 3.06849e+01 4.55325e+01 -9.11719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45013e+04 -1.53724e+04 -1.25455e+05 3.13354e+04 -9.41194e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 -1.91993e+01 1.93844e-04 DD step 23220499 load imb.: force 17.5% Step Time Lambda 23220500 464410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96498e+03 1.23334e+04 2.13271e+01 4.25631e+01 -9.07114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54665e+04 -1.53101e+04 -1.26126e+05 3.15295e+04 -9.45962e+04 Temperature Pressure (bar) Constr. rmsd 3.01595e+02 1.27885e+02 2.06036e-04 DD step 23220999 load imb.: force 23.9% Step Time Lambda 23221000 464420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05659e+03 1.24659e+04 1.77171e+01 6.19335e+01 -9.08152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50783e+04 -1.52892e+04 -1.25581e+05 3.13312e+04 -9.42493e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 1.11727e+02 2.06052e-04 DD step 23221499 load imb.: force 19.8% Step Time Lambda 23221500 464430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22144e+03 1.22380e+04 2.23552e+01 7.41374e+01 -9.08301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53746e+04 -1.52935e+04 -1.25942e+05 3.14014e+04 -9.45409e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 8.99935e+01 1.94338e-04 DD step 23221999 load imb.: force 18.8% Step Time Lambda 23222000 464440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14432e+03 1.24127e+04 2.29638e+01 4.84767e+01 -9.12984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47708e+04 -1.53350e+04 -1.25776e+05 3.18519e+04 -9.39238e+04 Temperature Pressure (bar) Constr. rmsd 3.04679e+02 -7.79919e+00 2.00574e-04 DD step 23222499 load imb.: force 20.5% Step Time Lambda 23222500 464450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09301e+03 1.21896e+04 4.21160e+01 5.59177e+01 -9.09350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51737e+04 -1.52302e+04 -1.25958e+05 3.12730e+04 -9.46851e+04 Temperature Pressure (bar) Constr. rmsd 2.99142e+02 5.69599e+00 1.91795e-04 DD step 23222999 load imb.: force 22.3% Step Time Lambda 23223000 464460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02288e+03 1.21741e+04 2.27229e+01 4.08798e+01 -9.12276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45417e+04 -1.51740e+04 -1.25683e+05 3.06531e+04 -9.50296e+04 Temperature Pressure (bar) Constr. rmsd 2.93212e+02 -3.04943e+01 1.91604e-04 DD step 23223499 load imb.: force 19.2% Step Time Lambda 23223500 464470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17624e+03 1.21581e+04 3.61860e+01 8.78835e+01 -9.13831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54413e+04 -1.51873e+04 -1.26553e+05 3.18590e+04 -9.46943e+04 Temperature Pressure (bar) Constr. rmsd 3.04747e+02 6.61838e+01 1.85939e-04 DD step 23223999 load imb.: force 18.0% Step Time Lambda 23224000 464480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27859e+03 1.24957e+04 1.98160e+01 6.60256e+01 -9.05091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55855e+04 -1.53773e+04 -1.25612e+05 3.17354e+04 -9.38764e+04 Temperature Pressure (bar) Constr. rmsd 3.03564e+02 1.56468e+01 2.00834e-04 DD step 23224499 load imb.: force 20.9% Step Time Lambda 23224500 464490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09464e+03 1.23247e+04 2.96019e+01 6.02976e+01 -9.05906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50195e+04 -1.52249e+04 -1.25326e+05 3.13873e+04 -9.39384e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 -4.94004e+01 2.06397e-04 DD step 23224999 load imb.: force 19.3% Step Time Lambda 23225000 464500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10833e+03 1.21109e+04 1.17352e+01 4.54461e+01 -9.12010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47452e+04 -1.50932e+04 -1.25763e+05 3.16068e+04 -9.41562e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 2.55157e+01 1.85686e-04 DD step 23225499 load imb.: force 22.8% Step Time Lambda 23225500 464510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98590e+03 1.23624e+04 1.78928e+01 7.69474e+01 -9.11383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46333e+04 -1.52982e+04 -1.25627e+05 3.16849e+04 -9.39417e+04 Temperature Pressure (bar) Constr. rmsd 3.03081e+02 -2.39827e+01 1.95704e-04 DD step 23225999 load imb.: force 18.3% Step Time Lambda 23226000 464520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04701e+03 1.23403e+04 4.16971e+01 6.20296e+01 -9.11283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47415e+04 -1.51960e+04 -1.25575e+05 3.12700e+04 -9.43048e+04 Temperature Pressure (bar) Constr. rmsd 2.99113e+02 -8.64346e+00 1.95821e-04 DD step 23226499 load imb.: force 26.8% Step Time Lambda 23226500 464530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84324e+03 1.22771e+04 2.85417e+01 5.41961e+01 -9.09808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54335e+04 -1.53101e+04 -1.26521e+05 3.13058e+04 -9.52155e+04 Temperature Pressure (bar) Constr. rmsd 2.99455e+02 1.48928e+01 1.89978e-04 DD step 23226999 load imb.: force 21.8% Step Time Lambda 23227000 464540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21691e+03 1.19705e+04 2.78577e+01 4.50690e+01 -9.10916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47097e+04 -1.51948e+04 -1.25736e+05 3.13383e+04 -9.43975e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 -1.82989e+01 1.88774e-04 DD step 23227499 load imb.: force 22.6% Step Time Lambda 23227500 464550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99424e+03 1.21971e+04 2.87170e+01 5.68161e+01 -9.13224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48880e+04 -1.51176e+04 -1.26051e+05 3.09671e+04 -9.50840e+04 Temperature Pressure (bar) Constr. rmsd 2.96215e+02 -3.77488e+01 1.90752e-04 DD step 23227999 load imb.: force 18.9% Step Time Lambda 23228000 464560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11315e+03 1.22088e+04 3.81893e+01 5.31355e+01 -9.15951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43870e+04 -1.53672e+04 -1.25936e+05 3.15059e+04 -9.44301e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 3.12858e+01 1.95044e-04 DD step 23228499 load imb.: force 18.1% Step Time Lambda 23228500 464570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21533e+03 1.21690e+04 2.34723e+01 7.38759e+01 -9.08556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49640e+04 -1.52669e+04 -1.25605e+05 3.09392e+04 -9.46657e+04 Temperature Pressure (bar) Constr. rmsd 2.95949e+02 9.62867e+01 1.87532e-04 DD step 23228999 load imb.: force 17.6% Step Time Lambda 23229000 464580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06466e+03 1.20761e+04 3.54498e+01 5.53127e+01 -9.09844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44466e+04 -1.51363e+04 -1.25336e+05 3.14227e+04 -9.39131e+04 Temperature Pressure (bar) Constr. rmsd 3.00574e+02 1.23269e+01 1.88158e-04 DD step 23229499 load imb.: force 20.8% Step Time Lambda 23229500 464590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95829e+03 1.22360e+04 4.41977e+01 5.20263e+01 -9.15028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44041e+04 -1.51166e+04 -1.25733e+05 3.12735e+04 -9.44595e+04 Temperature Pressure (bar) Constr. rmsd 2.99146e+02 -7.97973e+01 1.94384e-04 DD step 23229999 load imb.: force 24.2% Step Time Lambda 23230000 464600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96887e+03 1.22668e+04 3.66573e+01 5.94019e+01 -9.17107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48748e+04 -1.52726e+04 -1.26526e+05 3.18312e+04 -9.46952e+04 Temperature Pressure (bar) Constr. rmsd 3.04481e+02 -3.60299e+01 2.00124e-04 DD step 23230499 load imb.: force 18.7% Step Time Lambda 23230500 464610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18860e+03 1.21183e+04 2.33230e+01 6.35464e+01 -9.17984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46586e+04 -1.52071e+04 -1.26270e+05 3.15082e+04 -9.47622e+04 Temperature Pressure (bar) Constr. rmsd 3.01391e+02 7.89502e+01 2.08671e-04 DD step 23230999 load imb.: force 21.9% Step Time Lambda 23231000 464620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08864e+03 1.20299e+04 4.81200e+01 5.65064e+01 -9.15571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45541e+04 -1.51854e+04 -1.26074e+05 3.15827e+04 -9.44908e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 -3.77919e+01 2.00618e-04 DD step 23231499 load imb.: force 21.1% Step Time Lambda 23231500 464630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03537e+03 1.23625e+04 3.13249e+01 5.40656e+01 -9.13400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43409e+04 -1.52444e+04 -1.25442e+05 3.15725e+04 -9.38695e+04 Temperature Pressure (bar) Constr. rmsd 3.02006e+02 -9.96367e+01 1.92876e-04 DD step 23231999 load imb.: force 18.1% Step Time Lambda 23232000 464640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94746e+03 1.23899e+04 4.23393e+01 8.91071e+01 -9.14714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45675e+04 -1.52995e+04 -1.25870e+05 3.09868e+04 -9.48829e+04 Temperature Pressure (bar) Constr. rmsd 2.96403e+02 -7.51735e+01 1.93560e-04 DD step 23232499 load imb.: force 18.7% Step Time Lambda 23232500 464650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15285e+03 1.20817e+04 3.27099e+01 6.74445e+01 -9.12306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49227e+04 -1.51563e+04 -1.25975e+05 3.13993e+04 -9.45757e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 -2.96907e+00 1.91046e-04 DD step 23232999 load imb.: force 16.3% Step Time Lambda 23233000 464660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01455e+03 1.22097e+04 3.76926e+01 7.29163e+01 -9.18357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43698e+04 -1.51646e+04 -1.26035e+05 3.14883e+04 -9.45469e+04 Temperature Pressure (bar) Constr. rmsd 3.01201e+02 -5.42887e+01 1.96169e-04 DD step 23233499 load imb.: force 18.1% Step Time Lambda 23233500 464670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11654e+03 1.21100e+04 2.02033e+01 5.50522e+01 -9.12805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46074e+04 -1.53199e+04 -1.25906e+05 3.12021e+04 -9.47039e+04 Temperature Pressure (bar) Constr. rmsd 2.98463e+02 1.14155e+02 1.93218e-04 DD step 23233999 load imb.: force 18.3% Step Time Lambda 23234000 464680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27491e+03 1.24787e+04 2.41094e+01 5.58549e+01 -9.10717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59024e+04 -1.54324e+04 -1.26573e+05 3.17356e+04 -9.48373e+04 Temperature Pressure (bar) Constr. rmsd 3.03567e+02 5.02712e+01 1.93164e-04 DD step 23234499 load imb.: force 22.9% Step Time Lambda 23234500 464690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02428e+03 1.22355e+04 2.03728e+01 3.40393e+01 -9.14074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48534e+04 -1.52691e+04 -1.26216e+05 3.12224e+04 -9.49934e+04 Temperature Pressure (bar) Constr. rmsd 2.98658e+02 -1.02434e+00 1.99151e-04 DD step 23234999 load imb.: force 18.0% Step Time Lambda 23235000 464700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02497e+03 1.24929e+04 4.06718e+01 8.49669e+01 -9.12036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49812e+04 -1.52749e+04 -1.25816e+05 3.09958e+04 -9.48204e+04 Temperature Pressure (bar) Constr. rmsd 2.96490e+02 4.97949e+01 1.89438e-04 DD step 23235499 load imb.: force 18.2% Step Time Lambda 23235500 464710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26019e+03 1.23256e+04 2.15518e+01 5.56627e+01 -9.13358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50677e+04 -1.54454e+04 -1.26186e+05 3.15994e+04 -9.45864e+04 Temperature Pressure (bar) Constr. rmsd 3.02264e+02 8.10920e+00 1.96971e-04 DD step 23235999 load imb.: force 19.5% Step Time Lambda 23236000 464720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18277e+03 1.23046e+04 2.45383e+01 7.24183e+01 -9.17282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48616e+04 -1.52478e+04 -1.26253e+05 3.13302e+04 -9.49232e+04 Temperature Pressure (bar) Constr. rmsd 2.99688e+02 1.24560e+01 2.00905e-04 DD step 23236499 load imb.: force 22.6% Step Time Lambda 23236500 464730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11819e+03 1.23988e+04 2.78798e+01 3.41013e+01 -9.13025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54972e+04 -1.54251e+04 -1.26646e+05 3.06880e+04 -9.59577e+04 Temperature Pressure (bar) Constr. rmsd 2.93546e+02 4.97961e+01 1.80056e-04 DD step 23236999 load imb.: force 22.2% Step Time Lambda 23237000 464740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99190e+03 1.21291e+04 3.49686e+01 7.18720e+01 -9.16885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51311e+04 -1.51649e+04 -1.26757e+05 3.10767e+04 -9.56798e+04 Temperature Pressure (bar) Constr. rmsd 2.97264e+02 1.03358e+02 1.97011e-04 DD step 23237499 load imb.: force 20.0% Step Time Lambda 23237500 464750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98052e+03 1.24486e+04 3.17607e+01 4.54256e+01 -9.11874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49867e+04 -1.53474e+04 -1.26015e+05 3.12702e+04 -9.47451e+04 Temperature Pressure (bar) Constr. rmsd 2.99114e+02 3.65210e+01 1.80528e-04 DD step 23237999 load imb.: force 20.4% Step Time Lambda 23238000 464760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16704e+03 1.23366e+04 1.87557e+01 5.09700e+01 -9.16098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52940e+04 -1.52201e+04 -1.26551e+05 3.16001e+04 -9.49505e+04 Temperature Pressure (bar) Constr. rmsd 3.02270e+02 6.07011e+01 2.03798e-04 DD step 23238499 load imb.: force 21.7% Step Time Lambda 23238500 464770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18507e+03 1.21688e+04 2.83855e+01 6.28818e+01 -9.12669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42139e+04 -1.52658e+04 -1.25302e+05 3.11653e+04 -9.41362e+04 Temperature Pressure (bar) Constr. rmsd 2.98112e+02 -7.95268e+01 1.89551e-04 DD step 23238999 load imb.: force 19.2% Step Time Lambda 23239000 464780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19835e+03 1.21542e+04 2.70801e+01 5.50175e+01 -9.18478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40398e+04 -1.52770e+04 -1.25730e+05 3.15548e+04 -9.41752e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 -3.55238e+01 1.95268e-04 DD step 23239499 load imb.: force 16.9% Step Time Lambda 23239500 464790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23035e+03 1.19712e+04 3.57633e+01 6.89290e+01 -9.11245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43921e+04 -1.52979e+04 -1.25508e+05 3.13974e+04 -9.41109e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 -3.88860e+01 1.99009e-04 DD step 23239999 load imb.: force 24.1% Step Time Lambda 23240000 464800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06890e+03 1.21833e+04 2.56442e+01 6.72302e+01 -9.10300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48890e+04 -1.53896e+04 -1.25964e+05 3.07508e+04 -9.52128e+04 Temperature Pressure (bar) Constr. rmsd 2.94146e+02 -3.90458e+01 2.05708e-04 DD step 23240499 load imb.: force 18.1% Step Time Lambda 23240500 464810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15694e+03 1.21664e+04 2.31359e+01 8.63763e+01 -9.10755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53078e+04 -1.52569e+04 -1.26207e+05 3.09561e+04 -9.52513e+04 Temperature Pressure (bar) Constr. rmsd 2.96110e+02 1.46449e+02 1.82673e-04 DD step 23240999 load imb.: force 21.3% Step Time Lambda 23241000 464820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98767e+03 1.23436e+04 3.87874e+01 5.40596e+01 -9.10216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50013e+04 -1.52108e+04 -1.25810e+05 3.10346e+04 -9.47750e+04 Temperature Pressure (bar) Constr. rmsd 2.96861e+02 6.49507e+01 1.88489e-04 DD step 23241499 load imb.: force 20.5% Step Time Lambda 23241500 464830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99438e+03 1.23873e+04 2.24937e+01 8.23241e+01 -9.11131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53666e+04 -1.53644e+04 -1.26358e+05 3.14800e+04 -9.48777e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 -3.06868e+01 1.94546e-04 DD step 23241999 load imb.: force 22.3% Step Time Lambda 23242000 464840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03035e+03 1.21381e+04 2.98224e+01 7.65776e+01 -9.11151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47683e+04 -1.51387e+04 -1.25747e+05 3.16031e+04 -9.41440e+04 Temperature Pressure (bar) Constr. rmsd 3.02299e+02 8.57984e+01 1.84750e-04 DD step 23242499 load imb.: force 22.4% Step Time Lambda 23242500 464850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91529e+03 1.20524e+04 1.95049e+01 8.11923e+01 -9.10180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48521e+04 -1.51231e+04 -1.25925e+05 3.11808e+04 -9.47440e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 -9.14007e+00 1.88479e-04 DD step 23242999 load imb.: force 19.7% Step Time Lambda 23243000 464860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01207e+03 1.20997e+04 2.71955e+01 6.72731e+01 -9.09555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48222e+04 -1.52570e+04 -1.25828e+05 3.13948e+04 -9.44336e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 8.37534e+01 1.96798e-04 DD step 23243499 load imb.: force 18.6% Step Time Lambda 23243500 464870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96105e+03 1.20883e+04 4.28677e+01 6.10513e+01 -9.13199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45357e+04 -1.52003e+04 -1.25903e+05 3.13283e+04 -9.45743e+04 Temperature Pressure (bar) Constr. rmsd 2.99671e+02 1.62436e+01 1.99093e-04 DD step 23243999 load imb.: force 19.1% Step Time Lambda 23244000 464880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10227e+03 1.22872e+04 2.55021e+01 5.07816e+01 -9.08441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51091e+04 -1.52740e+04 -1.25762e+05 3.12986e+04 -9.44629e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 -3.86199e+01 1.88267e-04 DD step 23244499 load imb.: force 23.0% Step Time Lambda 23244500 464890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16660e+03 1.21043e+04 2.82488e+01 5.59121e+01 -9.16715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44773e+04 -1.52054e+04 -1.25999e+05 3.12489e+04 -9.47503e+04 Temperature Pressure (bar) Constr. rmsd 2.98911e+02 8.40267e+01 1.89014e-04 DD step 23244999 load imb.: force 22.1% Step Time Lambda 23245000 464900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93568e+03 1.20431e+04 3.49937e+01 7.12576e+01 -9.08945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50594e+04 -1.52143e+04 -1.26083e+05 3.13778e+04 -9.47052e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 -3.33365e+01 1.94058e-04 DD step 23245499 load imb.: force 19.2% Step Time Lambda 23245500 464910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82791e+03 1.23213e+04 2.58000e+01 6.37146e+01 -9.12468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44877e+04 -1.53114e+04 -1.25807e+05 3.09881e+04 -9.48191e+04 Temperature Pressure (bar) Constr. rmsd 2.96417e+02 4.72948e+01 1.89485e-04 DD step 23245999 load imb.: force 23.7% Step Time Lambda 23246000 464920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03496e+03 1.21925e+04 1.89523e+01 8.64162e+01 -9.12239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45002e+04 -1.52161e+04 -1.25607e+05 3.12769e+04 -9.43305e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 3.81585e+01 1.85839e-04 DD step 23246499 load imb.: force 23.4% Step Time Lambda 23246500 464930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17932e+03 1.21060e+04 4.68247e+01 6.81844e+01 -9.12104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41886e+04 -1.51900e+04 -1.25189e+05 3.10862e+04 -9.41024e+04 Temperature Pressure (bar) Constr. rmsd 2.97354e+02 -1.36839e+02 1.97187e-04 DD step 23246999 load imb.: force 17.4% Step Time Lambda 23247000 464940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87974e+03 1.22679e+04 2.35817e+01 7.00556e+01 -9.10869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47980e+04 -1.51581e+04 -1.25802e+05 3.17437e+04 -9.40580e+04 Temperature Pressure (bar) Constr. rmsd 3.03644e+02 5.88333e+01 1.93569e-04 DD step 23247499 load imb.: force 16.9% Step Time Lambda 23247500 464950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90448e+03 1.22842e+04 3.58687e+01 7.61154e+01 -9.09896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48245e+04 -1.51783e+04 -1.25692e+05 3.15684e+04 -9.41232e+04 Temperature Pressure (bar) Constr. rmsd 3.01967e+02 2.15954e+00 1.92442e-04 DD step 23247999 load imb.: force 17.7% Step Time Lambda 23248000 464960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12756e+03 1.22438e+04 4.18443e+01 7.26799e+01 -9.14154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43969e+04 -1.53441e+04 -1.25670e+05 3.12649e+04 -9.44056e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 3.66049e+01 1.97708e-04 DD step 23248499 load imb.: force 19.9% Step Time Lambda 23248500 464970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84720e+03 1.20304e+04 2.21809e+01 6.99217e+01 -9.14088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46036e+04 -1.52492e+04 -1.26292e+05 3.15226e+04 -9.47693e+04 Temperature Pressure (bar) Constr. rmsd 3.01529e+02 -1.26497e+01 1.93974e-04 DD step 23248999 load imb.: force 22.4% Step Time Lambda 23249000 464980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27120e+03 1.21960e+04 2.38175e+01 6.14808e+01 -9.09908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50258e+04 -1.53410e+04 -1.25805e+05 3.14776e+04 -9.43275e+04 Temperature Pressure (bar) Constr. rmsd 3.01099e+02 1.80667e+01 1.97402e-04 DD step 23249499 load imb.: force 18.1% Step Time Lambda 23249500 464990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09551e+03 1.22207e+04 3.04797e+01 5.48211e+01 -9.13548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42254e+04 -1.52963e+04 -1.25475e+05 3.13433e+04 -9.41317e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -2.75770e+01 1.96436e-04 DD step 23249999 load imb.: force 21.4% Step Time Lambda 23250000 465000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12302e+03 1.20920e+04 3.31408e+01 7.65211e+01 -9.10396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42150e+04 -1.52272e+04 -1.25157e+05 3.13851e+04 -9.37720e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 -3.51251e+01 2.06538e-04 DD step 23250499 load imb.: force 17.4% Step Time Lambda 23250500 465010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07022e+03 1.21900e+04 3.19799e+01 9.33506e+01 -9.19006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46330e+04 -1.52758e+04 -1.26424e+05 3.11499e+04 -9.52740e+04 Temperature Pressure (bar) Constr. rmsd 2.97964e+02 2.66386e+01 2.05178e-04 DD step 23250999 load imb.: force 20.5% Step Time Lambda 23251000 465020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18787e+03 1.22733e+04 3.23198e+01 5.82192e+01 -9.07504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51265e+04 -1.53549e+04 -1.25680e+05 3.11497e+04 -9.45303e+04 Temperature Pressure (bar) Constr. rmsd 2.97962e+02 -6.16712e+01 2.03087e-04 DD step 23251499 load imb.: force 21.0% Step Time Lambda 23251500 465030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04318e+03 1.22510e+04 2.70352e+01 9.78221e+01 -9.12059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48179e+04 -1.52650e+04 -1.25870e+05 3.13855e+04 -9.44844e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 5.63093e+01 1.88104e-04 DD step 23251999 load imb.: force 18.0% Step Time Lambda 23252000 465040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95672e+03 1.22506e+04 2.68673e+01 7.79167e+01 -9.02668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52793e+04 -1.53608e+04 -1.25595e+05 3.12566e+04 -9.43382e+04 Temperature Pressure (bar) Constr. rmsd 2.98984e+02 6.21980e+01 1.90400e-04 DD step 23252499 load imb.: force 19.8% Step Time Lambda 23252500 465050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26974e+03 1.24673e+04 3.77198e+01 4.36725e+01 -9.12865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52381e+04 -1.54754e+04 -1.26182e+05 3.15040e+04 -9.46776e+04 Temperature Pressure (bar) Constr. rmsd 3.01351e+02 4.20129e+01 2.05004e-04 DD step 23252999 load imb.: force 18.2% Step Time Lambda 23253000 465060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12210e+03 1.23628e+04 4.09181e+01 5.90289e+01 -9.13005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46270e+04 -1.52515e+04 -1.25594e+05 3.16017e+04 -9.39924e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 6.82106e+01 1.94503e-04 DD step 23253499 load imb.: force 19.2% Step Time Lambda 23253500 465070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96840e+03 1.22021e+04 4.13101e+01 5.44784e+01 -9.08608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47842e+04 -1.51722e+04 -1.25551e+05 3.10874e+04 -9.44635e+04 Temperature Pressure (bar) Constr. rmsd 2.97366e+02 6.02619e+01 2.02269e-04 DD step 23253999 load imb.: force 20.3% Step Time Lambda 23254000 465080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01123e+03 1.21486e+04 5.16406e+01 7.21184e+01 -9.13452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41779e+04 -1.52504e+04 -1.25490e+05 3.14388e+04 -9.40511e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 -4.39311e+01 1.90975e-04 DD step 23254499 load imb.: force 20.5% Step Time Lambda 23254500 465090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17462e+03 1.25039e+04 4.94096e+01 9.15541e+01 -9.11516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53008e+04 -1.54601e+04 -1.26093e+05 3.13246e+04 -9.47684e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 -1.06265e+02 1.95420e-04 DD step 23254999 load imb.: force 22.4% Step Time Lambda 23255000 465100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04602e+03 1.23427e+04 4.59162e+01 4.76547e+01 -9.12698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48725e+04 -1.53269e+04 -1.25987e+05 3.13801e+04 -9.46068e+04 Temperature Pressure (bar) Constr. rmsd 3.00166e+02 3.28470e+01 2.00502e-04 DD step 23255499 load imb.: force 18.1% Step Time Lambda 23255500 465110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22706e+03 1.19472e+04 4.11287e+01 6.11360e+01 -9.11452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45700e+04 -1.52957e+04 -1.25734e+05 3.17611e+04 -9.39732e+04 Temperature Pressure (bar) Constr. rmsd 3.03810e+02 1.44276e+02 1.86134e-04 DD step 23255999 load imb.: force 18.3% Step Time Lambda 23256000 465120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08673e+03 1.21181e+04 3.85335e+01 7.22672e+01 -9.04060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43832e+04 -1.51226e+04 -1.24596e+05 3.15689e+04 -9.30273e+04 Temperature Pressure (bar) Constr. rmsd 3.01972e+02 -4.61205e+01 2.01109e-04 DD step 23256499 load imb.: force 18.3% Step Time Lambda 23256500 465130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19428e+03 1.24281e+04 1.96216e+01 7.55304e+01 -9.07237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56669e+04 -1.53116e+04 -1.25985e+05 3.14168e+04 -9.45678e+04 Temperature Pressure (bar) Constr. rmsd 3.00517e+02 4.96678e+01 1.95158e-04 DD step 23256999 load imb.: force 18.1% Step Time Lambda 23257000 465140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09757e+03 1.23996e+04 3.66605e+01 6.54681e+01 -9.08223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55303e+04 -1.52128e+04 -1.25966e+05 3.16625e+04 -9.43035e+04 Temperature Pressure (bar) Constr. rmsd 3.02868e+02 1.06216e+02 2.07867e-04 DD step 23257499 load imb.: force 19.5% Step Time Lambda 23257500 465150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16051e+03 1.22692e+04 3.23107e+01 1.03365e+02 -9.09751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48772e+04 -1.52403e+04 -1.25527e+05 3.17181e+04 -9.38092e+04 Temperature Pressure (bar) Constr. rmsd 3.03399e+02 1.12594e+02 1.97368e-04 DD step 23257999 load imb.: force 19.1% Step Time Lambda 23258000 465160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13216e+03 1.23567e+04 2.52107e+01 6.92292e+01 -9.10167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41912e+04 -1.52337e+04 -1.24858e+05 3.13455e+04 -9.35128e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 1.44593e+01 2.17302e-04 DD step 23258499 load imb.: force 19.0% Step Time Lambda 23258500 465170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12022e+03 1.23724e+04 2.19486e+01 4.46433e+01 -9.08081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51542e+04 -1.51723e+04 -1.25575e+05 3.08784e+04 -9.46970e+04 Temperature Pressure (bar) Constr. rmsd 2.95367e+02 1.10858e+02 2.01225e-04 DD step 23258999 load imb.: force 17.4% Step Time Lambda 23259000 465180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07791e+03 1.21617e+04 3.82412e+01 7.12834e+01 -9.07178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50282e+04 -1.52811e+04 -1.25678e+05 3.15629e+04 -9.41151e+04 Temperature Pressure (bar) Constr. rmsd 3.01914e+02 2.39968e+01 1.98553e-04 DD step 23259499 load imb.: force 19.1% Step Time Lambda 23259500 465190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12481e+03 1.23842e+04 2.69901e+01 5.87449e+01 -9.12241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49163e+04 -1.53814e+04 -1.25927e+05 3.16552e+04 -9.42718e+04 Temperature Pressure (bar) Constr. rmsd 3.02797e+02 1.04589e+02 2.07271e-04 DD step 23259999 load imb.: force 18.3% Step Time Lambda 23260000 465200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86732e+03 1.19638e+04 4.06748e+01 8.16685e+01 -9.05366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44169e+04 -1.49329e+04 -1.24933e+05 3.12794e+04 -9.36534e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 -5.31399e+00 1.96476e-04 DD step 23260499 load imb.: force 19.4% Step Time Lambda 23260500 465210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99119e+03 1.19974e+04 2.89418e+01 6.18991e+01 -9.12660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38608e+04 -1.50547e+04 -1.25102e+05 3.13727e+04 -9.37293e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 -9.29261e+01 1.91718e-04 DD step 23260999 load imb.: force 26.1% Step Time Lambda 23261000 465220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87103e+03 1.23598e+04 2.13235e+01 6.06170e+01 -9.13396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50743e+04 -1.52806e+04 -1.26382e+05 3.18093e+04 -9.45724e+04 Temperature Pressure (bar) Constr. rmsd 3.04272e+02 -3.57268e+01 2.02037e-04 DD step 23261499 load imb.: force 17.8% Step Time Lambda 23261500 465230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09495e+03 1.19764e+04 3.31964e+01 6.14439e+01 -9.18246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42824e+04 -1.50297e+04 -1.25971e+05 3.16274e+04 -9.43434e+04 Temperature Pressure (bar) Constr. rmsd 3.02532e+02 -3.13385e+01 2.00368e-04 DD step 23261999 load imb.: force 20.4% Step Time Lambda 23262000 465240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18389e+03 1.21319e+04 2.48803e+01 5.64624e+01 -9.15487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42780e+04 -1.52149e+04 -1.25644e+05 3.12810e+04 -9.43635e+04 Temperature Pressure (bar) Constr. rmsd 2.99218e+02 -9.64645e+01 2.02735e-04 DD step 23262499 load imb.: force 17.5% Step Time Lambda 23262500 465250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30559e+03 1.19764e+04 2.25856e+01 6.17136e+01 -9.13756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43745e+04 -1.51039e+04 -1.25488e+05 3.10193e+04 -9.44684e+04 Temperature Pressure (bar) Constr. rmsd 2.96715e+02 2.89994e+01 2.03562e-04 DD step 23262999 load imb.: force 23.8% Step Time Lambda 23263000 465260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03540e+03 1.22223e+04 2.18617e+01 4.08245e+01 -9.08718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49184e+04 -1.51947e+04 -1.25665e+05 3.16909e+04 -9.39736e+04 Temperature Pressure (bar) Constr. rmsd 3.03139e+02 -4.44642e+01 1.94395e-04 DD step 23263499 load imb.: force 19.3% Step Time Lambda 23263500 465270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16324e+03 1.21930e+04 2.05238e+01 5.69318e+01 -9.16465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46405e+04 -1.52580e+04 -1.26111e+05 3.13667e+04 -9.47445e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 3.25571e+01 2.03945e-04 DD step 23263999 load imb.: force 19.1% Step Time Lambda 23264000 465280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16693e+03 1.24897e+04 4.25240e+01 6.71645e+01 -9.08474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52704e+04 -1.54097e+04 -1.25761e+05 3.13526e+04 -9.44086e+04 Temperature Pressure (bar) Constr. rmsd 2.99903e+02 -6.75164e+00 2.02367e-04 DD step 23264499 load imb.: force 23.1% Step Time Lambda 23264500 465290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27013e+03 1.21412e+04 2.92110e+01 8.12487e+01 -9.11495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48354e+04 -1.52718e+04 -1.25735e+05 3.16940e+04 -9.40409e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 -3.36135e+01 2.02511e-04 DD step 23264999 load imb.: force 24.2% Step Time Lambda 23265000 465300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27246e+03 1.22655e+04 3.39693e+01 5.82825e+01 -9.10554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53077e+04 -1.52820e+04 -1.26015e+05 3.09705e+04 -9.50444e+04 Temperature Pressure (bar) Constr. rmsd 2.96248e+02 4.42037e-01 1.93173e-04 DD step 23265499 load imb.: force 19.8% Step Time Lambda 23265500 465310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07600e+03 1.23521e+04 2.73264e+01 7.34111e+01 -9.02705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53135e+04 -1.54361e+04 -1.25491e+05 3.12013e+04 -9.42900e+04 Temperature Pressure (bar) Constr. rmsd 2.98456e+02 -2.77973e+01 1.93957e-04 DD step 23265999 load imb.: force 19.2% Step Time Lambda 23266000 465320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14718e+03 1.21719e+04 2.62255e+01 9.03763e+01 -9.10630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47295e+04 -1.53190e+04 -1.25676e+05 3.11134e+04 -9.45625e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 2.74965e+01 2.02541e-04 DD step 23266499 load imb.: force 23.9% Step Time Lambda 23266500 465330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99720e+03 1.22965e+04 3.15908e+01 8.63166e+01 -9.10543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53940e+04 -1.52459e+04 -1.26283e+05 3.15103e+04 -9.47724e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 5.34679e+01 1.94840e-04 DD step 23266999 load imb.: force 18.0% Step Time Lambda 23267000 465340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95709e+03 1.24195e+04 2.31107e+01 6.14710e+01 -9.08353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50805e+04 -1.53749e+04 -1.25830e+05 3.11322e+04 -9.46973e+04 Temperature Pressure (bar) Constr. rmsd 2.97795e+02 -1.73226e+01 1.97990e-04 DD step 23267499 load imb.: force 20.0% Step Time Lambda 23267500 465350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18326e+03 1.21233e+04 1.74697e+01 7.13766e+01 -9.10812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47969e+04 -1.52755e+04 -1.25758e+05 3.16551e+04 -9.41031e+04 Temperature Pressure (bar) Constr. rmsd 3.02796e+02 -6.60579e+01 1.93650e-04 DD step 23267999 load imb.: force 21.1% Step Time Lambda 23268000 465360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10068e+03 1.22281e+04 2.62308e+01 3.74679e+01 -9.11862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50373e+04 -1.53187e+04 -1.26150e+05 3.13271e+04 -9.48227e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 -3.34416e+01 1.93498e-04 DD step 23268499 load imb.: force 19.3% Step Time Lambda 23268500 465370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07671e+03 1.22903e+04 4.02960e+01 5.36991e+01 -9.05774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53943e+04 -1.53195e+04 -1.25830e+05 3.13881e+04 -9.44421e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 5.97006e-01 1.82745e-04 DD step 23268999 load imb.: force 18.5% Step Time Lambda 23269000 465380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08094e+03 1.21956e+04 2.37216e+01 6.43889e+01 -9.14358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46897e+04 -1.52970e+04 -1.26058e+05 3.18973e+04 -9.41605e+04 Temperature Pressure (bar) Constr. rmsd 3.05113e+02 4.27429e+01 2.03494e-04 DD step 23269499 load imb.: force 17.7% Step Time Lambda 23269500 465390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14490e+03 1.22613e+04 4.20967e+01 6.52091e+01 -9.18734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48379e+04 -1.52448e+04 -1.26443e+05 3.09416e+04 -9.55010e+04 Temperature Pressure (bar) Constr. rmsd 2.95971e+02 -8.21885e+01 1.98500e-04 DD step 23269999 load imb.: force 16.8% Step Time Lambda 23270000 465400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33752e+03 1.22554e+04 4.18778e+01 4.48384e+01 -9.11107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46360e+04 -1.52510e+04 -1.25318e+05 3.15428e+04 -9.37752e+04 Temperature Pressure (bar) Constr. rmsd 3.01723e+02 -2.34212e+01 1.90641e-04 DD step 23270499 load imb.: force 21.4% Step Time Lambda 23270500 465410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07195e+03 1.20865e+04 3.93441e+01 6.82913e+01 -9.10955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44793e+04 -1.52668e+04 -1.25576e+05 3.11610e+04 -9.44145e+04 Temperature Pressure (bar) Constr. rmsd 2.98070e+02 3.05770e+01 1.96117e-04 DD step 23270999 load imb.: force 22.2% Step Time Lambda 23271000 465420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10153e+03 1.23499e+04 3.94733e+01 7.51958e+01 -9.18448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45183e+04 -1.53032e+04 -1.26100e+05 3.10941e+04 -9.50061e+04 Temperature Pressure (bar) Constr. rmsd 2.97430e+02 1.14504e+01 1.97383e-04 DD step 23271499 load imb.: force 17.4% Step Time Lambda 23271500 465430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36490e+03 1.21765e+04 2.39011e+01 5.05294e+01 -9.11800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52314e+04 -1.53185e+04 -1.26114e+05 3.12598e+04 -9.48543e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 -1.47175e+01 2.01661e-04 DD step 23271999 load imb.: force 19.1% Step Time Lambda 23272000 465440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13559e+03 1.21541e+04 4.55969e+01 7.60738e+01 -9.11241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49810e+04 -1.51472e+04 -1.25841e+05 3.15052e+04 -9.43359e+04 Temperature Pressure (bar) Constr. rmsd 3.01362e+02 7.43835e+01 1.87741e-04 DD step 23272499 load imb.: force 20.4% Step Time Lambda 23272500 465450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18467e+03 1.22994e+04 2.62946e+01 6.60804e+01 -9.08453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49749e+04 -1.52140e+04 -1.25458e+05 3.09838e+04 -9.44738e+04 Temperature Pressure (bar) Constr. rmsd 2.96375e+02 -1.02069e+01 1.99829e-04 DD step 23272999 load imb.: force 22.5% Step Time Lambda 23273000 465460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29581e+03 1.21319e+04 3.25664e+01 5.95869e+01 -9.15155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42381e+04 -1.50734e+04 -1.25307e+05 3.13945e+04 -9.39126e+04 Temperature Pressure (bar) Constr. rmsd 3.00304e+02 4.08131e+01 1.98410e-04 DD step 23273499 load imb.: force 23.5% Step Time Lambda 23273500 465470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03628e+03 1.25247e+04 3.22043e+01 6.81996e+01 -9.11650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53029e+04 -1.54760e+04 -1.26283e+05 3.14580e+04 -9.48245e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 -1.05128e+00 1.97881e-04 DD step 23273999 load imb.: force 25.4% Step Time Lambda 23274000 465480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95872e+03 1.23133e+04 3.44012e+01 3.97859e+01 -9.15857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41973e+04 -1.52712e+04 -1.25708e+05 3.12561e+04 -9.44519e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 -1.14635e+02 1.85712e-04 DD step 23274499 load imb.: force 17.9% Step Time Lambda 23274500 465490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94451e+03 1.22031e+04 3.82393e+01 5.92845e+01 -9.09648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47449e+04 -1.50655e+04 -1.25530e+05 3.14215e+04 -9.41086e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 -1.23433e+00 1.94916e-04 DD step 23274999 load imb.: force 22.0% Step Time Lambda 23275000 465500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24685e+03 1.23162e+04 3.87267e+01 6.40998e+01 -9.13648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46884e+04 -1.52895e+04 -1.25677e+05 3.08376e+04 -9.48392e+04 Temperature Pressure (bar) Constr. rmsd 2.94977e+02 -5.77014e+01 1.84395e-04 DD step 23275499 load imb.: force 19.3% Step Time Lambda 23275500 465510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14876e+03 1.22055e+04 2.80479e+01 5.51211e+01 -9.08853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45006e+04 -1.53977e+04 -1.25346e+05 3.09319e+04 -9.44143e+04 Temperature Pressure (bar) Constr. rmsd 2.95879e+02 -3.77681e+01 1.98299e-04 DD step 23275999 load imb.: force 19.0% Step Time Lambda 23276000 465520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06231e+03 1.22759e+04 3.03448e+01 5.34466e+01 -9.14715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43383e+04 -1.52132e+04 -1.25601e+05 3.09731e+04 -9.46278e+04 Temperature Pressure (bar) Constr. rmsd 2.96273e+02 1.92736e+01 1.89490e-04 DD step 23276499 load imb.: force 18.7% Step Time Lambda 23276500 465530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14247e+03 1.23792e+04 4.10292e+01 7.94935e+01 -9.11690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52696e+04 -1.53803e+04 -1.26177e+05 3.17541e+04 -9.44226e+04 Temperature Pressure (bar) Constr. rmsd 3.03743e+02 -1.22980e+01 1.98526e-04 DD step 23276999 load imb.: force 17.8% Step Time Lambda 23277000 465540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00907e+03 1.22778e+04 3.41584e+01 8.09751e+01 -9.02555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43073e+04 -1.52889e+04 -1.24450e+05 3.13793e+04 -9.30704e+04 Temperature Pressure (bar) Constr. rmsd 3.00158e+02 -3.31004e+01 1.90634e-04 DD step 23277499 load imb.: force 23.6% Step Time Lambda 23277500 465550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07603e+03 1.23114e+04 4.34931e+01 6.61601e+01 -9.12129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49684e+04 -1.53157e+04 -1.26000e+05 3.15501e+04 -9.44499e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 -3.02772e+01 2.05042e-04 DD step 23277999 load imb.: force 21.8% Step Time Lambda 23278000 465560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15907e+03 1.22876e+04 4.60686e+01 5.54000e+01 -9.18819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47931e+04 -1.53771e+04 -1.26504e+05 3.14262e+04 -9.50777e+04 Temperature Pressure (bar) Constr. rmsd 3.00607e+02 9.35567e+00 1.91224e-04 DD step 23278499 load imb.: force 20.2% Step Time Lambda 23278500 465570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37030e+03 1.22323e+04 3.94516e+01 8.18591e+01 -9.10925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49458e+04 -1.53470e+04 -1.25661e+05 3.08141e+04 -9.48473e+04 Temperature Pressure (bar) Constr. rmsd 2.94752e+02 4.50093e+01 1.90295e-04 DD step 23278999 load imb.: force 17.6% Step Time Lambda 23279000 465580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28781e+03 1.20638e+04 2.25964e+01 6.05016e+01 -9.14696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47357e+04 -1.53378e+04 -1.26108e+05 3.16907e+04 -9.44177e+04 Temperature Pressure (bar) Constr. rmsd 3.03137e+02 3.93429e+01 1.98249e-04 DD step 23279499 load imb.: force 17.7% Step Time Lambda 23279500 465590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23358e+03 1.20218e+04 2.45427e+01 7.42190e+01 -9.12853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43072e+04 -1.51894e+04 -1.25428e+05 3.14726e+04 -9.39551e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 2.14802e+01 2.03113e-04 DD step 23279999 load imb.: force 21.5% Step Time Lambda 23280000 465600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87696e+03 1.19753e+04 1.14687e+01 5.77045e+01 -9.06022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43059e+04 -1.50666e+04 -1.25053e+05 3.15061e+04 -9.35472e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 -1.45622e+01 1.95000e-04 DD step 23280499 load imb.: force 21.2% Step Time Lambda 23280500 465610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34399e+03 1.20823e+04 4.04198e+01 6.31169e+01 -9.10086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49273e+04 -1.53858e+04 -1.25792e+05 3.11242e+04 -9.46677e+04 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 -2.35014e+01 1.89585e-04 DD step 23280999 load imb.: force 19.9% Step Time Lambda 23281000 465620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30954e+03 1.24589e+04 1.85331e+01 5.44846e+01 -9.09885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53338e+04 -1.54384e+04 -1.25919e+05 3.14229e+04 -9.44965e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 3.15164e+01 1.97915e-04 DD step 23281499 load imb.: force 17.5% Step Time Lambda 23281500 465630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04277e+03 1.21502e+04 2.97183e+01 6.32585e+01 -9.12951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53613e+04 -1.51913e+04 -1.26562e+05 3.12085e+04 -9.53531e+04 Temperature Pressure (bar) Constr. rmsd 2.98525e+02 9.07814e+01 2.01499e-04 DD step 23281999 load imb.: force 21.3% Step Time Lambda 23282000 465640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02406e+03 1.21130e+04 2.02118e+01 6.55504e+01 -9.15616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40036e+04 -1.51213e+04 -1.25464e+05 3.14863e+04 -9.39773e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 3.05921e+01 1.96199e-04 DD step 23282499 load imb.: force 17.7% Step Time Lambda 23282500 465650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07185e+03 1.21572e+04 3.16438e+01 5.55602e+01 -9.08520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52161e+04 -1.52057e+04 -1.25958e+05 3.14458e+04 -9.45118e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 -7.55870e+01 1.96657e-04 DD step 23282999 load imb.: force 19.6% Step Time Lambda 23283000 465660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03868e+03 1.22126e+04 4.27364e+01 7.09131e+01 -9.16724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47230e+04 -1.52327e+04 -1.26263e+05 3.11798e+04 -9.50833e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 -5.93345e+00 2.02835e-04 DD step 23283499 load imb.: force 19.2% Step Time Lambda 23283500 465670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21636e+03 1.20676e+04 1.71060e+01 9.01391e+01 -9.13000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48039e+04 -1.51808e+04 -1.25894e+05 3.18571e+04 -9.40365e+04 Temperature Pressure (bar) Constr. rmsd 3.04729e+02 9.13265e+01 2.10690e-04 DD step 23283999 load imb.: force 20.0% Step Time Lambda 23284000 465680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31615e+03 1.21637e+04 3.52426e+01 5.34413e+01 -9.15023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45271e+04 -1.52662e+04 -1.25727e+05 3.14413e+04 -9.42858e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 -1.89181e+01 1.94591e-04 DD step 23284499 load imb.: force 20.0% Step Time Lambda 23284500 465690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98957e+03 1.22421e+04 3.39729e+01 8.26648e+01 -9.11203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56022e+04 -1.52701e+04 -1.26644e+05 3.09792e+04 -9.56651e+04 Temperature Pressure (bar) Constr. rmsd 2.96331e+02 2.66021e+01 1.94404e-04 DD step 23284999 load imb.: force 21.6% Step Time Lambda 23285000 465700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20830e+03 1.20980e+04 2.47548e+01 6.89107e+01 -9.18306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41453e+04 -1.53402e+04 -1.25916e+05 3.12778e+04 -9.46383e+04 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 4.11594e+01 1.98770e-04 DD step 23285499 load imb.: force 23.4% Step Time Lambda 23285500 465710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14710e+03 1.23657e+04 3.56666e+01 5.98172e+01 -9.13265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52202e+04 -1.53712e+04 -1.26310e+05 3.14093e+04 -9.49003e+04 Temperature Pressure (bar) Constr. rmsd 3.00446e+02 -3.33494e+01 2.03056e-04 DD step 23285999 load imb.: force 27.8% Step Time Lambda 23286000 465720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27423e+03 1.22721e+04 5.12470e+01 9.03659e+01 -9.14237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46472e+04 -1.52348e+04 -1.25618e+05 3.21539e+04 -9.34638e+04 Temperature Pressure (bar) Constr. rmsd 3.07568e+02 6.01748e+01 1.99273e-04 DD step 23286499 load imb.: force 20.6% Step Time Lambda 23286500 465730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08395e+03 1.20561e+04 5.54793e+01 3.64127e+01 -9.10436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46758e+04 -1.52812e+04 -1.25769e+05 3.12821e+04 -9.44866e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 -3.60126e+00 2.01980e-04 DD step 23286999 load imb.: force 18.4% Step Time Lambda 23287000 465740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06079e+03 1.20325e+04 2.64790e+01 5.42656e+01 -9.20620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46265e+04 -1.51060e+04 -1.26621e+05 3.15840e+04 -9.50365e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 4.12377e+00 2.06782e-04 DD step 23287499 load imb.: force 23.4% Step Time Lambda 23287500 465750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25660e+03 1.22858e+04 2.15563e+01 5.32422e+01 -9.14861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50717e+04 -1.53611e+04 -1.26302e+05 3.11661e+04 -9.51355e+04 Temperature Pressure (bar) Constr. rmsd 2.98119e+02 4.08995e+01 1.88378e-04 DD step 23287999 load imb.: force 20.4% Step Time Lambda 23288000 465760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11175e+03 1.24080e+04 3.23209e+01 5.98291e+01 -9.11261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49010e+04 -1.52947e+04 -1.25710e+05 3.14601e+04 -9.42497e+04 Temperature Pressure (bar) Constr. rmsd 3.00931e+02 -1.09370e+02 2.02414e-04 DD step 23288499 load imb.: force 17.8% Step Time Lambda 23288500 465770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11727e+03 1.20469e+04 3.70442e+01 6.00540e+01 -9.17102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43255e+04 -1.50816e+04 -1.25856e+05 3.12810e+04 -9.45751e+04 Temperature Pressure (bar) Constr. rmsd 2.99218e+02 -2.28233e+01 1.92868e-04 DD step 23288999 load imb.: force 20.0% Step Time Lambda 23289000 465780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12217e+03 1.23368e+04 3.55482e+01 5.62491e+01 -9.13787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54876e+04 -1.52617e+04 -1.26577e+05 3.16492e+04 -9.49280e+04 Temperature Pressure (bar) Constr. rmsd 3.02740e+02 3.36849e+01 1.97730e-04 DD step 23289499 load imb.: force 24.6% Step Time Lambda 23289500 465790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11917e+03 1.21056e+04 2.60516e+01 5.22216e+01 -9.10575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46975e+04 -1.52765e+04 -1.25728e+05 3.18427e+04 -9.38857e+04 Temperature Pressure (bar) Constr. rmsd 3.04591e+02 1.05915e+02 2.01280e-04 DD step 23289999 load imb.: force 23.2% Step Time Lambda 23290000 465800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08999e+03 1.22324e+04 4.21186e+01 5.46838e+01 -9.18744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47960e+04 -1.52427e+04 -1.26494e+05 3.17013e+04 -9.47927e+04 Temperature Pressure (bar) Constr. rmsd 3.03238e+02 1.44102e+00 2.00971e-04 DD step 23290499 load imb.: force 20.0% Step Time Lambda 23290500 465810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15016e+03 1.22619e+04 2.88919e+01 5.37257e+01 -9.16105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46748e+04 -1.54068e+04 -1.26197e+05 3.12820e+04 -9.49154e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 4.21286e+01 2.05715e-04 DD step 23290999 load imb.: force 18.7% Step Time Lambda 23291000 465820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17573e+03 1.21414e+04 1.73958e+01 6.60752e+01 -9.09306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45086e+04 -1.51258e+04 -1.25165e+05 3.14380e+04 -9.37265e+04 Temperature Pressure (bar) Constr. rmsd 3.00720e+02 -2.78876e+01 1.97182e-04 DD step 23291499 load imb.: force 18.3% Step Time Lambda 23291500 465830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06519e+03 1.23477e+04 3.06139e+01 5.37200e+01 -9.10304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50486e+04 -1.51705e+04 -1.25752e+05 3.16131e+04 -9.41391e+04 Temperature Pressure (bar) Constr. rmsd 3.02395e+02 1.24107e+02 2.16601e-04 DD step 23291999 load imb.: force 19.9% Step Time Lambda 23292000 465840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28203e+03 1.23161e+04 3.14239e+01 6.45899e+01 -9.18400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45951e+04 -1.53248e+04 -1.26066e+05 3.14314e+04 -9.46343e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 6.66638e+00 1.93639e-04 DD step 23292499 load imb.: force 20.0% Step Time Lambda 23292500 465850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28932e+03 1.21580e+04 4.00351e+01 4.34495e+01 -9.13967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44731e+04 -1.52422e+04 -1.25581e+05 3.11353e+04 -9.44460e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 -8.72584e+01 1.91256e-04 DD step 23292999 load imb.: force 17.4% Step Time Lambda 23293000 465860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00162e+03 1.22284e+04 1.72615e+01 7.07823e+01 -9.16859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44720e+04 -1.51662e+04 -1.26006e+05 3.10838e+04 -9.49222e+04 Temperature Pressure (bar) Constr. rmsd 2.97332e+02 8.15461e+01 1.92227e-04 DD step 23293499 load imb.: force 17.1% Step Time Lambda 23293500 465870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90877e+03 1.23471e+04 4.26840e+01 6.79617e+01 -9.09846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44012e+04 -1.52127e+04 -1.25232e+05 3.15277e+04 -9.37043e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 -1.34878e+01 1.89059e-04 DD step 23293999 load imb.: force 22.5% Step Time Lambda 23294000 465880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06548e+03 1.22119e+04 2.68680e+01 6.08942e+01 -9.04877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45068e+04 -1.51915e+04 -1.24821e+05 3.10552e+04 -9.37657e+04 Temperature Pressure (bar) Constr. rmsd 2.97058e+02 -5.36241e+01 1.93675e-04 DD step 23294499 load imb.: force 22.2% Step Time Lambda 23294500 465890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15569e+03 1.23924e+04 5.11664e+01 6.81304e+01 -9.12630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50762e+04 -1.53335e+04 -1.26005e+05 3.16627e+04 -9.43427e+04 Temperature Pressure (bar) Constr. rmsd 3.02869e+02 1.07645e+01 2.05884e-04 DD step 23294999 load imb.: force 18.6% Step Time Lambda 23295000 465900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13022e+03 1.23827e+04 2.17707e+01 5.45653e+01 -9.08764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49752e+04 -1.52842e+04 -1.25546e+05 3.14043e+04 -9.41422e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 -1.48275e+01 2.06258e-04 DD step 23295499 load imb.: force 19.5% Step Time Lambda 23295500 465910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03449e+03 1.23548e+04 3.45144e+01 4.79173e+01 -9.11225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52793e+04 -1.52554e+04 -1.26185e+05 3.19149e+04 -9.42706e+04 Temperature Pressure (bar) Constr. rmsd 3.05281e+02 -2.78316e+00 1.91926e-04 DD step 23295999 load imb.: force 22.2% Step Time Lambda 23296000 465920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99109e+03 1.23877e+04 2.58234e+01 6.22695e+01 -9.11666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49270e+04 -1.51258e+04 -1.25753e+05 3.12517e+04 -9.45009e+04 Temperature Pressure (bar) Constr. rmsd 2.98938e+02 -2.15997e+01 1.86039e-04 DD step 23296499 load imb.: force 21.6% Step Time Lambda 23296500 465930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20013e+03 1.21946e+04 3.56905e+01 5.02451e+01 -9.10434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51338e+04 -1.52250e+04 -1.25921e+05 3.10453e+04 -9.48762e+04 Temperature Pressure (bar) Constr. rmsd 2.96964e+02 7.77579e+00 2.00446e-04 DD step 23296999 load imb.: force 19.8% Step Time Lambda 23297000 465940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09750e+03 1.24609e+04 3.12055e+01 5.04156e+01 -9.08392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50858e+04 -1.54079e+04 -1.25693e+05 3.16974e+04 -9.39956e+04 Temperature Pressure (bar) Constr. rmsd 3.03201e+02 3.35072e+01 2.15491e-04 DD step 23297499 load imb.: force 20.0% Step Time Lambda 23297500 465950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06758e+03 1.21897e+04 3.72315e+01 7.23661e+01 -9.14358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42910e+04 -1.51518e+04 -1.25512e+05 3.14803e+04 -9.40315e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 -3.81660e+01 2.00806e-04 DD step 23297999 load imb.: force 24.0% Step Time Lambda 23298000 465960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03748e+03 1.25840e+04 3.31996e+01 5.79179e+01 -9.09960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53937e+04 -1.53992e+04 -1.26076e+05 3.15337e+04 -9.45426e+04 Temperature Pressure (bar) Constr. rmsd 3.01635e+02 -1.83033e+01 1.95525e-04 DD step 23298499 load imb.: force 19.9% Step Time Lambda 23298500 465970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87247e+03 1.22729e+04 4.04615e+01 4.36657e+01 -9.15438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45621e+04 -1.51628e+04 -1.26039e+05 3.14841e+04 -9.45552e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 -1.51343e+01 2.00362e-04 DD step 23298999 load imb.: force 22.8% Step Time Lambda 23299000 465980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11743e+03 1.22359e+04 4.59306e+01 6.86670e+01 -9.10810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48339e+04 -1.52474e+04 -1.25694e+05 3.09037e+04 -9.47906e+04 Temperature Pressure (bar) Constr. rmsd 2.95609e+02 2.53573e+01 1.87432e-04 DD step 23299499 load imb.: force 20.3% Step Time Lambda 23299500 465990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94859e+03 1.22250e+04 2.90212e+01 6.78643e+01 -9.08328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53048e+04 -1.52680e+04 -1.26135e+05 3.11340e+04 -9.50010e+04 Temperature Pressure (bar) Constr. rmsd 2.97812e+02 3.57762e+01 1.88095e-04 DD step 23299999 load imb.: force 20.0% Step Time Lambda 23300000 466000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27265e+03 1.22519e+04 2.27200e+01 6.34857e+01 -9.14910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45320e+04 -1.52179e+04 -1.25630e+05 3.15061e+04 -9.41240e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 -7.94155e+01 1.99219e-04 DD step 23300499 load imb.: force 19.4% Step Time Lambda 23300500 466010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12360e+03 1.20923e+04 3.66754e+01 8.46420e+01 -9.15105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45091e+04 -1.52244e+04 -1.25907e+05 3.16933e+04 -9.42135e+04 Temperature Pressure (bar) Constr. rmsd 3.03162e+02 -6.81406e+01 1.99987e-04 DD step 23300999 load imb.: force 21.3% Step Time Lambda 23301000 466020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08782e+03 1.22845e+04 2.88267e+01 8.05620e+01 -9.13830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48179e+04 -1.52674e+04 -1.25987e+05 3.19699e+04 -9.40167e+04 Temperature Pressure (bar) Constr. rmsd 3.05808e+02 -2.53879e+01 2.18608e-04 DD step 23301499 load imb.: force 19.7% Step Time Lambda 23301500 466030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36317e+03 1.21084e+04 3.41143e+01 6.97949e+01 -9.13859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40699e+04 -1.52273e+04 -1.25108e+05 3.13706e+04 -9.37371e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 -7.05671e+00 1.87441e-04 DD step 23301999 load imb.: force 18.8% Step Time Lambda 23302000 466040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13076e+03 1.22928e+04 2.52731e+01 8.41573e+01 -9.12584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.52129e+04 -1.25670e+05 3.06661e+04 -9.50038e+04 Temperature Pressure (bar) Constr. rmsd 2.93337e+02 6.23930e+00 1.95751e-04 DD step 23302499 load imb.: force 19.2% Step Time Lambda 23302500 466050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18587e+03 1.22134e+04 4.07826e+01 7.10678e+01 -9.08605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46357e+04 -1.52082e+04 -1.25193e+05 3.13876e+04 -9.38057e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 -4.38347e+01 1.95228e-04 DD step 23302999 load imb.: force 20.8% Step Time Lambda 23303000 466060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18005e+03 1.22802e+04 5.53848e+01 5.65392e+01 -9.12460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51240e+04 -1.52752e+04 -1.26073e+05 3.17466e+04 -9.43265e+04 Temperature Pressure (bar) Constr. rmsd 3.03672e+02 4.53454e+01 1.92235e-04 DD step 23303499 load imb.: force 16.9% Step Time Lambda 23303500 466070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08239e+03 1.21322e+04 4.04329e+01 6.36165e+01 -9.11741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43008e+04 -1.50976e+04 -1.25254e+05 3.12539e+04 -9.39999e+04 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 1.91108e+01 2.12558e-04 DD step 23303999 load imb.: force 19.0% Step Time Lambda 23304000 466080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16468e+03 1.21022e+04 3.69416e+01 7.35921e+01 -9.09455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45589e+04 -1.51445e+04 -1.25272e+05 3.12819e+04 -9.39897e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 -1.53966e+01 1.92569e-04 DD step 23304499 load imb.: force 20.3% Step Time Lambda 23304500 466090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29741e+03 1.22639e+04 2.51374e+01 4.93311e+01 -9.16392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47000e+04 -1.53294e+04 -1.26033e+05 3.17983e+04 -9.42344e+04 Temperature Pressure (bar) Constr. rmsd 3.04166e+02 -3.70373e+01 2.04199e-04 DD step 23304999 load imb.: force 19.4% Step Time Lambda 23305000 466100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23869e+03 1.20543e+04 3.69036e+01 7.74840e+01 -9.17542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48052e+04 -1.55252e+04 -1.26677e+05 3.11458e+04 -9.55314e+04 Temperature Pressure (bar) Constr. rmsd 2.97925e+02 7.45968e+01 1.94920e-04 DD step 23305499 load imb.: force 19.5% Step Time Lambda 23305500 466110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88311e+03 1.22081e+04 2.44020e+01 8.07341e+01 -9.12470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44638e+04 -1.51159e+04 -1.25630e+05 3.18835e+04 -9.37469e+04 Temperature Pressure (bar) Constr. rmsd 3.04981e+02 4.77355e+01 2.06710e-04 DD step 23305999 load imb.: force 20.2% Step Time Lambda 23306000 466120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15553e+03 1.22615e+04 3.12489e+01 4.72564e+01 -9.10206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49035e+04 -1.52868e+04 -1.25715e+05 3.12372e+04 -9.44781e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 -5.63744e+01 2.01010e-04 DD step 23306499 load imb.: force 18.8% Step Time Lambda 23306500 466130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93081e+03 1.21641e+04 1.74121e+01 7.19186e+01 -9.12117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41584e+04 -1.52149e+04 -1.25401e+05 3.16188e+04 -9.37820e+04 Temperature Pressure (bar) Constr. rmsd 3.02449e+02 -3.42224e+01 2.08225e-04 DD step 23306999 load imb.: force 18.8% Step Time Lambda 23307000 466140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27393e+03 1.23315e+04 3.51580e+01 5.69351e+01 -9.13314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.52809e+04 -1.25685e+05 3.10588e+04 -9.46262e+04 Temperature Pressure (bar) Constr. rmsd 2.97092e+02 2.50239e+01 1.87052e-04 DD step 23307499 load imb.: force 20.7% Step Time Lambda 23307500 466150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98478e+03 1.22367e+04 5.28912e+01 4.92485e+01 -9.10731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50550e+04 -1.51117e+04 -1.25916e+05 3.11640e+04 -9.47521e+04 Temperature Pressure (bar) Constr. rmsd 2.98099e+02 -5.96709e+01 1.84442e-04 DD step 23307999 load imb.: force 17.3% Step Time Lambda 23308000 466160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05838e+03 1.23662e+04 1.76033e+01 7.05953e+01 -9.06709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54808e+04 -1.53889e+04 -1.26028e+05 3.15405e+04 -9.44872e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 2.15785e+01 1.97366e-04 DD step 23308499 load imb.: force 19.2% Step Time Lambda 23308500 466170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08618e+03 1.22756e+04 2.60827e+01 5.23219e+01 -9.14639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43512e+04 -1.51779e+04 -1.25553e+05 3.12490e+04 -9.43038e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 -3.52040e+00 1.89767e-04 DD step 23308999 load imb.: force 25.6% Step Time Lambda 23309000 466180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06086e+03 1.22581e+04 2.93616e+01 5.05514e+01 -9.12064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50203e+04 -1.53800e+04 -1.26208e+05 3.16119e+04 -9.45960e+04 Temperature Pressure (bar) Constr. rmsd 3.02383e+02 1.06076e+02 2.00686e-04 DD step 23309499 load imb.: force 21.2% Step Time Lambda 23309500 466190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07917e+03 1.23141e+04 2.69178e+01 4.48067e+01 -9.05286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55894e+04 -1.54496e+04 -1.26103e+05 3.13066e+04 -9.47960e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 8.37195e+01 1.94396e-04 DD step 23309999 load imb.: force 18.7% Step Time Lambda 23310000 466200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06180e+03 1.23505e+04 2.67427e+01 6.10382e+01 -9.06218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47210e+04 -1.52661e+04 -1.25109e+05 3.13020e+04 -9.38067e+04 Temperature Pressure (bar) Constr. rmsd 2.99419e+02 -3.14661e+00 1.98780e-04 DD step 23310499 load imb.: force 19.5% Step Time Lambda 23310500 466210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15196e+03 1.22615e+04 2.44279e+01 6.95917e+01 -9.13868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53121e+04 -1.52565e+04 -1.26448e+05 3.13255e+04 -9.51224e+04 Temperature Pressure (bar) Constr. rmsd 2.99644e+02 7.65119e+01 2.04469e-04 DD step 23310999 load imb.: force 18.3% Step Time Lambda 23311000 466220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14153e+03 1.21671e+04 3.84534e+01 7.28744e+01 -9.10573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47058e+04 -1.51422e+04 -1.25485e+05 3.05819e+04 -9.49035e+04 Temperature Pressure (bar) Constr. rmsd 2.92530e+02 6.96132e+01 1.96089e-04 DD step 23311499 load imb.: force 18.0% Step Time Lambda 23311500 466230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26318e+03 1.20740e+04 2.59416e+01 5.99479e+01 -9.17635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43300e+04 -1.51500e+04 -1.25820e+05 3.12197e+04 -9.46006e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 -9.81144e-01 1.87499e-04 DD step 23311999 load imb.: force 23.9% Step Time Lambda 23312000 466240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02174e+03 1.22430e+04 1.82167e+01 6.29528e+01 -9.07830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47547e+04 -1.52663e+04 -1.25458e+05 3.15091e+04 -9.39490e+04 Temperature Pressure (bar) Constr. rmsd 3.01400e+02 1.14927e+02 1.98524e-04 DD step 23312499 load imb.: force 17.3% Step Time Lambda 23312500 466250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13041e+03 1.22556e+04 3.38650e+01 4.43983e+01 -9.10314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49803e+04 -1.53521e+04 -1.25900e+05 3.17521e+04 -9.41475e+04 Temperature Pressure (bar) Constr. rmsd 3.03724e+02 7.64006e+01 1.97630e-04 DD step 23312999 load imb.: force 17.9% Step Time Lambda 23313000 466260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18394e+03 1.20514e+04 2.76350e+01 3.89622e+01 -9.11672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47593e+04 -1.52171e+04 -1.25842e+05 3.18303e+04 -9.40114e+04 Temperature Pressure (bar) Constr. rmsd 3.04473e+02 1.57408e+00 1.97958e-04 DD step 23313499 load imb.: force 20.5% Step Time Lambda 23313500 466270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99604e+03 1.22839e+04 1.70048e+01 4.87295e+01 -9.08312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50843e+04 -1.52585e+04 -1.25828e+05 3.11988e+04 -9.46296e+04 Temperature Pressure (bar) Constr. rmsd 2.98432e+02 6.53609e+01 1.93511e-04 DD step 23313999 load imb.: force 22.3% Step Time Lambda 23314000 466280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99587e+03 1.22323e+04 1.93794e+01 6.55886e+01 -9.09280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47366e+04 -1.52063e+04 -1.25558e+05 3.11508e+04 -9.44070e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 9.69810e+00 1.96916e-04 DD step 23314499 load imb.: force 17.6% Step Time Lambda 23314500 466290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19509e+03 1.22709e+04 3.38759e+01 7.04587e+01 -9.08184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50401e+04 -1.54592e+04 -1.25747e+05 3.11231e+04 -9.46242e+04 Temperature Pressure (bar) Constr. rmsd 2.97707e+02 -2.06712e+01 2.00353e-04 DD step 23314999 load imb.: force 19.1% Step Time Lambda 23315000 466300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21842e+03 1.19165e+04 3.31476e+01 5.51990e+01 -9.13764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42283e+04 -1.51441e+04 -1.25525e+05 3.10500e+04 -9.44754e+04 Temperature Pressure (bar) Constr. rmsd 2.97009e+02 1.28728e+01 1.99973e-04 DD step 23315499 load imb.: force 23.2% Step Time Lambda 23315500 466310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01720e+03 1.24126e+04 4.20106e+01 3.54445e+01 -9.07274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60289e+04 -1.55501e+04 -1.26799e+05 3.13238e+04 -9.54754e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 -3.62501e+01 1.98423e-04 DD step 23315999 load imb.: force 19.7% Step Time Lambda 23316000 466320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11751e+03 1.23784e+04 3.50314e+01 7.73539e+01 -9.10025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51031e+04 -1.54241e+04 -1.25922e+05 3.10152e+04 -9.49063e+04 Temperature Pressure (bar) Constr. rmsd 2.96676e+02 -6.70149e+01 1.87273e-04 DD step 23316499 load imb.: force 21.6% Step Time Lambda 23316500 466330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03963e+03 1.23265e+04 2.99666e+01 5.47358e+01 -9.18758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41649e+04 -1.52044e+04 -1.25794e+05 3.16069e+04 -9.41874e+04 Temperature Pressure (bar) Constr. rmsd 3.02336e+02 5.08585e+00 1.99686e-04 DD step 23316999 load imb.: force 16.8% Step Time Lambda 23317000 466340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11139e+03 1.25155e+04 2.40633e+01 6.54112e+01 -9.10807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53322e+04 -1.54321e+04 -1.26129e+05 3.14720e+04 -9.46566e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 1.67998e+01 1.90467e-04 DD step 23317499 load imb.: force 16.3% Step Time Lambda 23317500 466350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92627e+03 1.21289e+04 1.49320e+01 6.34054e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43331e+04 -1.50745e+04 -1.25379e+05 3.14915e+04 -9.38879e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 2.27376e+01 2.02858e-04 DD step 23317999 load imb.: force 21.8% Step Time Lambda 23318000 466360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30234e+03 1.20537e+04 4.35018e+01 8.67616e+01 -9.15939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46232e+04 -1.51562e+04 -1.25887e+05 3.14724e+04 -9.44146e+04 Temperature Pressure (bar) Constr. rmsd 3.01049e+02 7.47348e+01 1.90515e-04 DD step 23318499 load imb.: force 19.5% Step Time Lambda 23318500 466370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02334e+03 1.21037e+04 2.99799e+01 6.89119e+01 -9.13512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44469e+04 -1.51966e+04 -1.25769e+05 3.13887e+04 -9.43801e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 -9.53470e+01 1.86926e-04 DD step 23318999 load imb.: force 18.2% Step Time Lambda 23319000 466380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99454e+03 1.22891e+04 2.10332e+01 7.35128e+01 -9.11853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49556e+04 -1.52892e+04 -1.26052e+05 3.11369e+04 -9.49149e+04 Temperature Pressure (bar) Constr. rmsd 2.97840e+02 -1.86848e+01 2.00123e-04 DD step 23319499 load imb.: force 18.8% Step Time Lambda 23319500 466390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10200e+03 1.22198e+04 4.28705e+01 7.47649e+01 -9.11394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48523e+04 -1.52761e+04 -1.25828e+05 3.14848e+04 -9.43436e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 1.43734e+02 1.98419e-04 DD step 23319999 load imb.: force 18.8% Step Time Lambda 23320000 466400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04759e+03 1.22391e+04 2.73865e+01 6.51810e+01 -9.08725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50881e+04 -1.52397e+04 -1.25821e+05 3.17109e+04 -9.41101e+04 Temperature Pressure (bar) Constr. rmsd 3.03330e+02 9.53813e+00 2.03977e-04 DD step 23320499 load imb.: force 25.6% Step Time Lambda 23320500 466410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19213e+03 1.22219e+04 2.98759e+01 7.41831e+01 -9.16058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42972e+04 -1.52383e+04 -1.25623e+05 3.12387e+04 -9.43846e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 2.51271e+00 1.91663e-04 DD step 23320999 load imb.: force 20.0% Step Time Lambda 23321000 466420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96290e+03 1.22923e+04 2.02488e+01 6.57619e+01 -9.16804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49058e+04 -1.51299e+04 -1.26375e+05 3.13332e+04 -9.50416e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 6.10058e+01 2.00791e-04 DD step 23321499 load imb.: force 17.8% Step Time Lambda 23321500 466430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05220e+03 1.22816e+04 2.76779e+01 4.81734e+01 -9.11710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49170e+04 -1.52134e+04 -1.25892e+05 3.11761e+04 -9.47157e+04 Temperature Pressure (bar) Constr. rmsd 2.98215e+02 -7.51516e+00 1.92030e-04 DD step 23321999 load imb.: force 20.6% Step Time Lambda 23322000 466440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19549e+03 1.24859e+04 4.54714e+01 5.22471e+01 -9.16501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42227e+04 -1.52532e+04 -1.25347e+05 3.13906e+04 -9.39563e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 -6.16429e+01 2.04755e-04 DD step 23322499 load imb.: force 23.1% Step Time Lambda 23322500 466450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08131e+03 1.22721e+04 2.29630e+01 6.17274e+01 -9.09424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46767e+04 -1.52361e+04 -1.25417e+05 3.11506e+04 -9.42664e+04 Temperature Pressure (bar) Constr. rmsd 2.97971e+02 3.61827e+01 1.95242e-04 DD step 23322999 load imb.: force 23.1% Step Time Lambda 23323000 466460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00256e+03 1.24599e+04 3.13722e+01 5.87507e+01 -9.14100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50774e+04 -1.53993e+04 -1.26334e+05 3.16731e+04 -9.46610e+04 Temperature Pressure (bar) Constr. rmsd 3.02969e+02 -6.20616e+00 1.95325e-04 DD step 23323499 load imb.: force 19.0% Step Time Lambda 23323500 466470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06743e+03 1.23054e+04 4.54512e+01 8.32515e+01 -9.09534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42228e+04 -1.52060e+04 -1.24881e+05 3.13105e+04 -9.35702e+04 Temperature Pressure (bar) Constr. rmsd 2.99500e+02 -6.22904e+01 1.96308e-04 DD step 23323999 load imb.: force 28.0% Step Time Lambda 23324000 466480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98940e+03 1.18936e+04 3.43276e+01 8.17148e+01 -9.05921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46936e+04 -1.51621e+04 -1.25449e+05 3.16883e+04 -9.37605e+04 Temperature Pressure (bar) Constr. rmsd 3.03114e+02 1.70077e+01 1.93931e-04 DD step 23324499 load imb.: force 19.3% Step Time Lambda 23324500 466490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10339e+03 1.21337e+04 3.40996e+01 5.46130e+01 -9.15959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39934e+04 -1.51635e+04 -1.25427e+05 3.14020e+04 -9.40250e+04 Temperature Pressure (bar) Constr. rmsd 3.00375e+02 -7.91898e+01 1.94741e-04 DD step 23324999 load imb.: force 19.5% Step Time Lambda 23325000 466500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17407e+03 1.20959e+04 2.39541e+01 6.69181e+01 -9.14118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52671e+04 -1.52440e+04 -1.26562e+05 3.19880e+04 -9.45741e+04 Temperature Pressure (bar) Constr. rmsd 3.05981e+02 2.71569e+01 1.94050e-04 DD step 23325499 load imb.: force 19.2% Step Time Lambda 23325500 466510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02447e+03 1.21263e+04 3.49247e+01 7.15148e+01 -9.14515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44039e+04 -1.51919e+04 -1.25790e+05 3.10848e+04 -9.47055e+04 Temperature Pressure (bar) Constr. rmsd 2.97341e+02 -2.25971e+01 1.99992e-04 DD step 23325999 load imb.: force 21.4% Step Time Lambda 23326000 466520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00085e+03 1.20338e+04 3.40215e+01 4.94505e+01 -9.15116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49224e+04 -1.52452e+04 -1.26561e+05 3.18384e+04 -9.47225e+04 Temperature Pressure (bar) Constr. rmsd 3.04550e+02 -1.47204e+01 1.88454e-04 DD step 23326499 load imb.: force 20.8% Step Time Lambda 23326500 466530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16808e+03 1.23423e+04 3.43374e+01 6.41395e+01 -9.17284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53413e+04 -1.54325e+04 -1.26893e+05 3.11515e+04 -9.57419e+04 Temperature Pressure (bar) Constr. rmsd 2.97979e+02 3.96958e+01 2.00124e-04 DD step 23326999 load imb.: force 23.1% Step Time Lambda 23327000 466540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04786e+03 1.20558e+04 1.18987e+01 5.80049e+01 -9.10330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49471e+04 -1.53430e+04 -1.26150e+05 3.09078e+04 -9.52418e+04 Temperature Pressure (bar) Constr. rmsd 2.95648e+02 -5.76109e+00 1.97545e-04 DD step 23327499 load imb.: force 17.5% Step Time Lambda 23327500 466550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26580e+03 1.22191e+04 1.74501e+01 4.42508e+01 -9.08258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47922e+04 -1.54117e+04 -1.25483e+05 3.15798e+04 -9.39034e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 -8.68740e+01 1.93925e-04 DD step 23327999 load imb.: force 19.5% Step Time Lambda 23328000 466560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04519e+03 1.22988e+04 3.93091e+01 7.37143e+01 -9.17364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44004e+04 -1.52550e+04 -1.25935e+05 3.09495e+04 -9.49853e+04 Temperature Pressure (bar) Constr. rmsd 2.96047e+02 1.02702e+02 1.99678e-04 DD step 23328499 load imb.: force 22.7% Step Time Lambda 23328500 466570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07222e+03 1.21780e+04 4.90833e+01 6.53196e+01 -9.14647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47840e+04 -1.53219e+04 -1.26206e+05 3.13528e+04 -9.48532e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 2.64494e+00 1.90380e-04 DD step 23328999 load imb.: force 19.2% Step Time Lambda 23329000 466580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16193e+03 1.19853e+04 2.98113e+01 4.45165e+01 -9.13273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37646e+04 -1.51866e+04 -1.25057e+05 3.14108e+04 -9.36461e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 -5.96390e+00 2.10305e-04 DD step 23329499 load imb.: force 21.3% Step Time Lambda 23329500 466590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14489e+03 1.20626e+04 2.93449e+01 4.93074e+01 -9.10752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42679e+04 -1.51984e+04 -1.25255e+05 3.10029e+04 -9.42525e+04 Temperature Pressure (bar) Constr. rmsd 2.96558e+02 -4.76993e+01 1.98113e-04 DD step 23329999 load imb.: force 18.5% Step Time Lambda 23330000 466600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15642e+03 1.22379e+04 2.88842e+01 5.13077e+01 -9.10926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48526e+04 -1.52757e+04 -1.25746e+05 3.13965e+04 -9.43498e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 -4.84160e+01 2.03537e-04 DD step 23330499 load imb.: force 22.4% Step Time Lambda 23330500 466610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22549e+03 1.21267e+04 3.39861e+01 5.16258e+01 -9.13607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42300e+04 -1.53156e+04 -1.25469e+05 3.11593e+04 -9.43093e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 9.44543e+00 1.95485e-04 DD step 23330999 load imb.: force 18.5% Step Time Lambda 23331000 466620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36793e+03 1.22217e+04 1.92543e+01 8.27064e+01 -9.16015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48142e+04 -1.54295e+04 -1.26154e+05 3.12561e+04 -9.48974e+04 Temperature Pressure (bar) Constr. rmsd 2.98980e+02 7.57489e+01 1.96769e-04 DD step 23331499 load imb.: force 20.4% Step Time Lambda 23331500 466630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14659e+03 1.23784e+04 4.40896e+01 5.31998e+01 -9.12075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54622e+04 -1.54442e+04 -1.26492e+05 3.15357e+04 -9.49559e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 1.15565e+01 1.84327e-04 DD step 23331999 load imb.: force 23.7% Step Time Lambda 23332000 466640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07418e+03 1.22447e+04 3.29345e+01 6.21573e+01 -9.14312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46941e+04 -1.53297e+04 -1.26041e+05 3.14722e+04 -9.45688e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 3.11945e+01 2.02823e-04 DD step 23332499 load imb.: force 21.1% Step Time Lambda 23332500 466650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18627e+03 1.20282e+04 2.44907e+01 5.82964e+01 -9.13446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49129e+04 -1.53332e+04 -1.26293e+05 3.15955e+04 -9.46980e+04 Temperature Pressure (bar) Constr. rmsd 3.02226e+02 1.79996e+01 2.02737e-04 DD step 23332999 load imb.: force 21.7% Step Time Lambda 23333000 466660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31054e+03 1.21729e+04 2.17598e+01 4.63375e+01 -9.10871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52031e+04 -1.53573e+04 -1.26096e+05 3.14242e+04 -9.46717e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 4.98566e+01 2.01040e-04 DD step 23333499 load imb.: force 27.2% Step Time Lambda 23333500 466670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07039e+03 1.21390e+04 2.38153e+01 4.14978e+01 -9.13413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49875e+04 -1.51692e+04 -1.26223e+05 3.13513e+04 -9.48720e+04 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 3.87685e+01 1.93855e-04 DD step 23333999 load imb.: force 17.0% Step Time Lambda 23334000 466680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22296e+03 1.23104e+04 3.23095e+01 5.57128e+01 -9.09504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50960e+04 -1.52662e+04 -1.25691e+05 3.15188e+04 -9.41724e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 6.02515e+01 2.01636e-04 DD step 23334499 load imb.: force 17.4% Step Time Lambda 23334500 466690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95223e+03 1.22537e+04 4.11050e+01 4.06826e+01 -9.10789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49831e+04 -1.52308e+04 -1.26005e+05 3.12570e+04 -9.47481e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 7.67851e+00 1.94079e-04 DD step 23334999 load imb.: force 19.7% Step Time Lambda 23335000 466700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92744e+03 1.22327e+04 2.95441e+01 6.58584e+01 -9.06030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49558e+04 -1.53108e+04 -1.25614e+05 3.12792e+04 -9.43348e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 -1.72728e+01 2.03038e-04 DD step 23335499 load imb.: force 18.4% Step Time Lambda 23335500 466710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90918e+03 1.23206e+04 4.21009e+01 6.09029e+01 -9.06793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45668e+04 -1.52190e+04 -1.25132e+05 3.15230e+04 -9.36093e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 6.77793e+01 2.00971e-04 DD step 23335999 load imb.: force 26.0% Step Time Lambda 23336000 466720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02043e+03 1.24686e+04 2.04377e+01 5.83140e+01 -9.14104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45925e+04 -1.53547e+04 -1.25790e+05 3.15783e+04 -9.42115e+04 Temperature Pressure (bar) Constr. rmsd 3.02062e+02 -5.86716e+01 2.02717e-04 DD step 23336499 load imb.: force 19.3% Step Time Lambda 23336500 466730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09572e+03 1.24423e+04 4.78851e+01 5.87455e+01 -9.03137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46558e+04 -1.52188e+04 -1.24544e+05 3.10933e+04 -9.34503e+04 Temperature Pressure (bar) Constr. rmsd 2.97423e+02 1.62229e+01 1.97544e-04 DD step 23336999 load imb.: force 20.2% Step Time Lambda 23337000 466740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10899e+03 1.23324e+04 3.97813e+01 4.20217e+01 -9.16757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47680e+04 -1.53340e+04 -1.26255e+05 3.13690e+04 -9.48856e+04 Temperature Pressure (bar) Constr. rmsd 3.00060e+02 -4.32381e+01 2.14180e-04 DD step 23337499 load imb.: force 22.2% Step Time Lambda 23337500 466750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96058e+03 1.23234e+04 3.83447e+01 7.00788e+01 -9.09212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48816e+04 -1.53249e+04 -1.25735e+05 3.14923e+04 -9.42430e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 -6.12946e+01 2.07147e-04 DD step 23337999 load imb.: force 19.5% Step Time Lambda 23338000 466760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05153e+03 1.21829e+04 2.22408e+01 5.22515e+01 -9.06104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44360e+04 -1.52857e+04 -1.25023e+05 3.14250e+04 -9.35982e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 -7.65064e+00 1.99092e-04 DD step 23338499 load imb.: force 17.8% Step Time Lambda 23338500 466770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14136e+03 1.21988e+04 2.75473e+01 6.69375e+01 -9.15451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52430e+04 -1.53195e+04 -1.26673e+05 3.10410e+04 -9.56319e+04 Temperature Pressure (bar) Constr. rmsd 2.96923e+02 1.58556e+01 1.96388e-04 DD step 23338999 load imb.: force 21.5% Step Time Lambda 23339000 466780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00878e+03 1.22982e+04 1.68167e+01 6.56562e+01 -9.10797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50336e+04 -1.53260e+04 -1.26050e+05 3.11845e+04 -9.48654e+04 Temperature Pressure (bar) Constr. rmsd 2.98295e+02 2.29721e+01 1.99801e-04 DD step 23339499 load imb.: force 19.0% Step Time Lambda 23339500 466790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98888e+03 1.21515e+04 4.02348e+01 6.11286e+01 -9.13429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45990e+04 -1.52863e+04 -1.25986e+05 3.09726e+04 -9.50139e+04 Temperature Pressure (bar) Constr. rmsd 2.96268e+02 3.89926e+01 1.91992e-04 DD step 23339999 load imb.: force 18.4% Step Time Lambda 23340000 466800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00775e+03 1.22536e+04 1.63682e+01 5.78418e+01 -9.11103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49351e+04 -1.52219e+04 -1.25932e+05 3.18260e+04 -9.41057e+04 Temperature Pressure (bar) Constr. rmsd 3.04431e+02 -1.57379e+01 2.06801e-04 DD step 23340499 load imb.: force 20.1% Step Time Lambda 23340500 466810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03629e+03 1.20331e+04 3.33352e+01 5.95498e+01 -9.18232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40809e+04 -1.51415e+04 -1.25883e+05 3.13349e+04 -9.45484e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 -2.75586e+01 1.93296e-04 DD step 23340999 load imb.: force 23.5% Step Time Lambda 23341000 466820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94851e+03 1.23976e+04 4.01790e+01 5.79087e+01 -9.12267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52870e+04 -1.53553e+04 -1.26425e+05 3.17433e+04 -9.46815e+04 Temperature Pressure (bar) Constr. rmsd 3.03640e+02 1.60807e+02 2.00842e-04 DD step 23341499 load imb.: force 19.5% Step Time Lambda 23341500 466830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93984e+03 1.20853e+04 2.65293e+01 5.72071e+01 -9.09466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46821e+04 -1.51377e+04 -1.25657e+05 3.14288e+04 -9.42286e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 -4.86582e+01 2.16432e-04 DD step 23341999 load imb.: force 18.2% Step Time Lambda 23342000 466840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13150e+03 1.25315e+04 3.43345e+01 5.59520e+01 -9.16713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53588e+04 -1.53438e+04 -1.26621e+05 3.14045e+04 -9.52161e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 -3.77436e+01 1.91313e-04 DD step 23342499 load imb.: force 22.7% Step Time Lambda 23342500 466850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01256e+03 1.24063e+04 3.03954e+01 6.59722e+01 -9.11739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44942e+04 -1.53217e+04 -1.25475e+05 3.15248e+04 -9.39497e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 -3.80292e+01 2.04949e-04 DD step 23342999 load imb.: force 20.4% Step Time Lambda 23343000 466860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20046e+03 1.20866e+04 4.01303e+01 4.96001e+01 -9.17765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41640e+04 -1.52051e+04 -1.25769e+05 3.14518e+04 -9.43170e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 -8.05278e+01 1.89463e-04 DD step 23343499 load imb.: force 17.7% Step Time Lambda 23343500 466870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97918e+03 1.26455e+04 4.36022e+01 6.67685e+01 -9.10938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52733e+04 -1.53984e+04 -1.26030e+05 3.13490e+04 -9.46814e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 -3.26417e+01 1.97177e-04 DD step 23343999 load imb.: force 19.9% Step Time Lambda 23344000 466880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99660e+03 1.24915e+04 3.05954e+01 3.89356e+01 -9.07265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55410e+04 -1.54756e+04 -1.26185e+05 3.13736e+04 -9.48119e+04 Temperature Pressure (bar) Constr. rmsd 3.00103e+02 -1.27281e+00 2.00416e-04 DD step 23344499 load imb.: force 23.2% Step Time Lambda 23344500 466890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00422e+03 1.24376e+04 5.50206e+01 6.15886e+01 -9.08856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45383e+04 -1.54412e+04 -1.25307e+05 3.15462e+04 -9.37605e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 -3.99408e+00 2.05429e-04 DD step 23344999 load imb.: force 20.0% Step Time Lambda 23345000 466900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93626e+03 1.21749e+04 3.39004e+01 5.15701e+01 -9.09045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48676e+04 -1.51811e+04 -1.25757e+05 3.13195e+04 -9.44371e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 -7.02061e+00 1.99262e-04 DD step 23345499 load imb.: force 19.2% Step Time Lambda 23345500 466910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34638e+03 1.22117e+04 2.33600e+01 5.52820e+01 -9.13047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48341e+04 -1.54549e+04 -1.25957e+05 3.16242e+04 -9.43329e+04 Temperature Pressure (bar) Constr. rmsd 3.02501e+02 -2.16527e+01 1.92540e-04 DD step 23345999 load imb.: force 18.9% Step Time Lambda 23346000 466920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07899e+03 1.25193e+04 3.50347e+01 5.30047e+01 -9.12457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49544e+04 -1.53973e+04 -1.25911e+05 3.15429e+04 -9.43682e+04 Temperature Pressure (bar) Constr. rmsd 3.01723e+02 1.75933e+01 2.00841e-04 DD step 23346499 load imb.: force 20.3% Step Time Lambda 23346500 466930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09328e+03 1.22704e+04 2.39425e+01 7.23961e+01 -9.06633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55219e+04 -1.53724e+04 -1.26098e+05 3.17062e+04 -9.43914e+04 Temperature Pressure (bar) Constr. rmsd 3.03285e+02 -2.29252e+01 1.82300e-04 DD step 23346999 load imb.: force 22.3% Step Time Lambda 23347000 466940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21268e+03 1.22135e+04 3.12926e+01 6.03473e+01 -9.14946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45604e+04 -1.52220e+04 -1.25759e+05 3.14646e+04 -9.42946e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 6.81162e+01 1.93181e-04 DD step 23347499 load imb.: force 21.7% Step Time Lambda 23347500 466950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06037e+03 1.23327e+04 1.83250e+01 6.91777e+01 -9.10986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45260e+04 -1.52795e+04 -1.25423e+05 3.11939e+04 -9.42295e+04 Temperature Pressure (bar) Constr. rmsd 2.98385e+02 -1.22487e+01 2.07017e-04 DD step 23347999 load imb.: force 18.0% Step Time Lambda 23348000 466960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08022e+03 1.24026e+04 2.74923e+01 8.25684e+01 -9.14088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52533e+04 -1.53645e+04 -1.26434e+05 3.13084e+04 -9.51254e+04 Temperature Pressure (bar) Constr. rmsd 2.99480e+02 -3.68218e+01 2.08542e-04 DD step 23348499 load imb.: force 16.7% Step Time Lambda 23348500 466970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13506e+03 1.23481e+04 2.38926e+01 4.34665e+01 -9.11659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45759e+04 -1.52015e+04 -1.25393e+05 3.14472e+04 -9.39455e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 1.22418e+00 2.01969e-04 DD step 23348999 load imb.: force 19.5% Step Time Lambda 23349000 466980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01476e+03 1.20471e+04 4.43270e+01 6.90147e+01 -9.16831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48397e+04 -1.50981e+04 -1.26446e+05 3.13257e+04 -9.51199e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 5.10969e+00 1.85217e-04 DD step 23349499 load imb.: force 18.1% Step Time Lambda 23349500 466990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92908e+03 1.24790e+04 2.65341e+01 6.06236e+01 -9.05164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50175e+04 -1.53155e+04 -1.25354e+05 3.14119e+04 -9.39424e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 3.60312e+01 2.00428e-04 DD step 23349999 load imb.: force 23.2% Step Time Lambda 23350000 467000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12986e+03 1.23709e+04 2.65485e+01 5.58174e+01 -9.09673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48214e+04 -1.52739e+04 -1.25480e+05 3.12362e+04 -9.42434e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 -4.41592e+00 1.92941e-04 DD step 23350499 load imb.: force 23.3% Step Time Lambda 23350500 467010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98630e+03 1.21255e+04 3.98026e+01 6.93397e+01 -9.06472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48714e+04 -1.50574e+04 -1.25355e+05 3.12327e+04 -9.41224e+04 Temperature Pressure (bar) Constr. rmsd 2.98756e+02 -1.78591e+01 1.93186e-04 DD step 23350999 load imb.: force 19.2% Step Time Lambda 23351000 467020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10562e+03 1.20915e+04 2.09254e+01 6.72041e+01 -9.12207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38660e+04 -1.51471e+04 -1.24948e+05 3.09837e+04 -9.39648e+04 Temperature Pressure (bar) Constr. rmsd 2.96374e+02 -8.61103e+01 1.94069e-04 DD step 23351499 load imb.: force 21.5% Step Time Lambda 23351500 467030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97192e+03 1.20814e+04 2.24946e+01 7.31153e+01 -9.13027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50122e+04 -1.51897e+04 -1.26356e+05 3.12108e+04 -9.51449e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 -8.51594e+01 1.88893e-04 DD step 23351999 load imb.: force 18.6% Step Time Lambda 23352000 467040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89607e+03 1.24275e+04 3.04887e+01 4.37091e+01 -9.07944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52205e+04 -1.53290e+04 -1.25946e+05 3.15754e+04 -9.43708e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 -5.63681e+01 2.03234e-04 DD step 23352499 load imb.: force 19.0% Step Time Lambda 23352500 467050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82867e+03 1.24330e+04 3.27919e+01 5.26393e+01 -9.08431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58037e+04 -1.53523e+04 -1.26652e+05 3.10279e+04 -9.56241e+04 Temperature Pressure (bar) Constr. rmsd 2.96797e+02 -1.90476e+01 1.93112e-04 DD step 23352999 load imb.: force 23.3% Step Time Lambda 23353000 467060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06371e+03 1.21303e+04 2.44777e+01 4.98993e+01 -9.11277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48761e+04 -1.52607e+04 -1.25996e+05 3.12532e+04 -9.47428e+04 Temperature Pressure (bar) Constr. rmsd 2.98952e+02 -1.69059e+01 1.90797e-04 DD step 23353499 load imb.: force 22.0% Step Time Lambda 23353500 467070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16553e+03 1.23739e+04 2.61653e+01 7.23457e+01 -9.15060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50756e+04 -1.53475e+04 -1.26291e+05 3.13046e+04 -9.49865e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 -1.41166e+02 1.91969e-04 DD step 23353999 load imb.: force 19.0% Step Time Lambda 23354000 467080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04451e+03 1.23434e+04 2.15686e+01 7.23440e+01 -9.14771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51030e+04 -1.53409e+04 -1.26439e+05 3.09664e+04 -9.54728e+04 Temperature Pressure (bar) Constr. rmsd 2.96208e+02 -2.62623e+01 1.95163e-04 DD step 23354499 load imb.: force 20.7% Step Time Lambda 23354500 467090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17543e+03 1.23105e+04 1.90045e+01 7.15138e+01 -9.16728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52334e+04 -1.52984e+04 -1.26628e+05 3.10210e+04 -9.56072e+04 Temperature Pressure (bar) Constr. rmsd 2.96731e+02 -6.06751e+01 2.05767e-04 DD step 23354999 load imb.: force 18.3% Step Time Lambda 23355000 467100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03380e+03 1.22225e+04 2.48965e+01 6.73867e+01 -9.18892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44896e+04 -1.52599e+04 -1.26290e+05 3.13128e+04 -9.49774e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 -1.52323e+01 2.03630e-04 DD step 23355499 load imb.: force 21.1% Step Time Lambda 23355500 467110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15649e+03 1.23297e+04 2.97382e+01 6.49710e+01 -9.15223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53322e+04 -1.52754e+04 -1.26549e+05 3.16209e+04 -9.49281e+04 Temperature Pressure (bar) Constr. rmsd 3.02469e+02 1.01611e+02 1.95565e-04 DD step 23355999 load imb.: force 19.3% Step Time Lambda 23356000 467120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05793e+03 1.22771e+04 3.11679e+01 6.11724e+01 -9.14742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51946e+04 -1.52529e+04 -1.26494e+05 3.17720e+04 -9.47223e+04 Temperature Pressure (bar) Constr. rmsd 3.03915e+02 -6.37631e+01 1.92050e-04 DD step 23356499 load imb.: force 19.8% Step Time Lambda 23356500 467130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23669e+03 1.23137e+04 3.46124e+01 4.90314e+01 -9.12054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49124e+04 -1.53147e+04 -1.25798e+05 3.11914e+04 -9.46070e+04 Temperature Pressure (bar) Constr. rmsd 2.98361e+02 -1.19831e+01 1.86183e-04 DD step 23356999 load imb.: force 17.3% Step Time Lambda 23357000 467140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04159e+03 1.24176e+04 3.16630e+01 5.87619e+01 -9.13276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53626e+04 -1.53998e+04 -1.26540e+05 3.12962e+04 -9.52442e+04 Temperature Pressure (bar) Constr. rmsd 2.99364e+02 -4.90878e+01 1.92345e-04 DD step 23357499 load imb.: force 19.4% Step Time Lambda 23357500 467150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11761e+03 1.24533e+04 2.60457e+01 4.65244e+01 -9.10425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53518e+04 -1.53821e+04 -1.26133e+05 3.14057e+04 -9.47271e+04 Temperature Pressure (bar) Constr. rmsd 3.00411e+02 -9.82178e+01 1.99136e-04 DD step 23357999 load imb.: force 19.7% Step Time Lambda 23358000 467160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99799e+03 1.22882e+04 4.18483e+01 7.19048e+01 -9.15556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48962e+04 -1.52099e+04 -1.26262e+05 3.11002e+04 -9.51615e+04 Temperature Pressure (bar) Constr. rmsd 2.97489e+02 -1.27653e+01 1.95444e-04 DD step 23358499 load imb.: force 19.3% Step Time Lambda 23358500 467170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23838e+03 1.22263e+04 3.48385e+01 6.60724e+01 -9.14276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50269e+04 -1.52853e+04 -1.26174e+05 3.14399e+04 -9.47343e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 6.48992e+01 1.97928e-04 DD step 23358999 load imb.: force 20.9% Step Time Lambda 23359000 467180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85996e+03 1.23228e+04 2.64048e+01 6.53728e+01 -9.09884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51234e+04 -1.51662e+04 -1.26004e+05 3.09839e+04 -9.50197e+04 Temperature Pressure (bar) Constr. rmsd 2.96376e+02 -8.15151e+01 1.94247e-04 DD step 23359499 load imb.: force 20.2% Step Time Lambda 23359500 467190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14905e+03 1.23363e+04 2.70227e+01 6.82417e+01 -9.13854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48659e+04 -1.52891e+04 -1.25960e+05 3.12999e+04 -9.46598e+04 Temperature Pressure (bar) Constr. rmsd 2.99399e+02 -8.92371e+01 1.95648e-04 DD step 23359999 load imb.: force 16.2% Step Time Lambda 23360000 467200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99337e+03 1.25936e+04 2.62053e+01 5.33325e+01 -9.11051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51108e+04 -1.53262e+04 -1.25876e+05 3.10218e+04 -9.48538e+04 Temperature Pressure (bar) Constr. rmsd 2.96738e+02 5.27026e+01 1.95669e-04 DD step 23360499 load imb.: force 18.2% Step Time Lambda 23360500 467210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01257e+03 1.24757e+04 2.32014e+01 6.32785e+01 -9.10084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50272e+04 -1.52174e+04 -1.25678e+05 3.19312e+04 -9.37471e+04 Temperature Pressure (bar) Constr. rmsd 3.05438e+02 1.43759e+00 2.01774e-04 DD step 23360999 load imb.: force 19.0% Step Time Lambda 23361000 467220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00786e+03 1.20337e+04 2.77057e+01 4.65119e+01 -9.14401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42278e+04 -1.51212e+04 -1.25673e+05 3.16169e+04 -9.40565e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 -2.01698e+01 1.94270e-04 DD step 23361499 load imb.: force 18.7% Step Time Lambda 23361500 467230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93007e+03 1.24093e+04 2.95322e+01 6.66924e+01 -9.15465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48537e+04 -1.51373e+04 -1.26102e+05 3.16297e+04 -9.44722e+04 Temperature Pressure (bar) Constr. rmsd 3.02554e+02 3.11681e+01 2.03675e-04 DD step 23361999 load imb.: force 19.2% Step Time Lambda 23362000 467240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96815e+03 1.23338e+04 5.05513e+01 5.08482e+01 -9.15074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50368e+04 -1.52559e+04 -1.26397e+05 3.13520e+04 -9.50449e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 7.58226e+01 1.98167e-04 DD step 23362499 load imb.: force 17.4% Step Time Lambda 23362500 467250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89350e+03 1.23032e+04 3.84494e+01 6.82803e+01 -9.09615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49075e+04 -1.52689e+04 -1.25834e+05 3.16239e+04 -9.42106e+04 Temperature Pressure (bar) Constr. rmsd 3.02498e+02 -1.37269e+01 1.90265e-04 DD step 23362999 load imb.: force 18.2% Step Time Lambda 23363000 467260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15047e+03 1.23733e+04 3.59468e+01 5.58358e+01 -9.15316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44574e+04 -1.53551e+04 -1.25729e+05 3.09782e+04 -9.47503e+04 Temperature Pressure (bar) Constr. rmsd 2.96322e+02 1.10883e+01 1.85022e-04 DD step 23363499 load imb.: force 23.0% Step Time Lambda 23363500 467270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13363e+03 1.21654e+04 2.93680e+01 6.68186e+01 -9.11612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48552e+04 -1.53094e+04 -1.25931e+05 3.16493e+04 -9.42814e+04 Temperature Pressure (bar) Constr. rmsd 3.02741e+02 1.96680e+01 1.96787e-04 DD step 23363999 load imb.: force 17.9% Step Time Lambda 23364000 467280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00319e+03 1.21831e+04 4.08518e+01 7.35315e+01 -9.01693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51999e+04 -1.52725e+04 -1.25341e+05 3.09267e+04 -9.44143e+04 Temperature Pressure (bar) Constr. rmsd 2.95829e+02 -1.35299e+01 1.91643e-04 DD step 23364499 load imb.: force 23.2% Step Time Lambda 23364500 467290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07802e+03 1.23319e+04 2.54361e+01 5.94071e+01 -9.10604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47948e+04 -1.52789e+04 -1.25639e+05 3.14846e+04 -9.41547e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 2.25410e+00 1.97231e-04 DD step 23364999 load imb.: force 21.7% Step Time Lambda 23365000 467300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03743e+03 1.22178e+04 3.60585e+01 6.27720e+01 -9.10728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47357e+04 -1.52134e+04 -1.25668e+05 3.14751e+04 -9.41928e+04 Temperature Pressure (bar) Constr. rmsd 3.01074e+02 7.69759e+01 1.95805e-04 DD step 23365499 load imb.: force 27.0% Step Time Lambda 23365500 467310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23346e+03 1.21226e+04 2.11410e+01 9.36295e+01 -9.11711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41429e+04 -1.52548e+04 -1.25098e+05 3.13660e+04 -9.37321e+04 Temperature Pressure (bar) Constr. rmsd 3.00031e+02 -3.49856e+01 2.00969e-04 DD step 23365999 load imb.: force 18.7% Step Time Lambda 23366000 467320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98290e+03 1.22937e+04 4.40394e+01 4.31742e+01 -9.08698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48204e+04 -1.52986e+04 -1.25625e+05 3.12618e+04 -9.43631e+04 Temperature Pressure (bar) Constr. rmsd 2.99034e+02 8.31620e+00 2.05146e-04 DD step 23366499 load imb.: force 18.5% Step Time Lambda 23366500 467330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14654e+03 1.23664e+04 2.91168e+01 5.90984e+01 -9.12219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46722e+04 -1.52150e+04 -1.25508e+05 3.15514e+04 -9.39565e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 -3.35566e+01 1.99311e-04 DD step 23366999 load imb.: force 23.6% Step Time Lambda 23367000 467340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15236e+03 1.23194e+04 4.61903e+01 7.68502e+01 -9.12962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44063e+04 -1.52424e+04 -1.25350e+05 3.11638e+04 -9.41862e+04 Temperature Pressure (bar) Constr. rmsd 2.98097e+02 -6.90758e+01 1.85499e-04 DD step 23367499 load imb.: force 17.8% Step Time Lambda 23367500 467350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13809e+03 1.23936e+04 3.84190e+01 8.46476e+01 -9.11597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51207e+04 -1.53640e+04 -1.25990e+05 3.12235e+04 -9.47661e+04 Temperature Pressure (bar) Constr. rmsd 2.98668e+02 -3.70957e+01 1.93983e-04 DD step 23367999 load imb.: force 17.2% Step Time Lambda 23368000 467360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07526e+03 1.23476e+04 4.90272e+01 5.11466e+01 -9.14825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50336e+04 -1.54389e+04 -1.26432e+05 3.16695e+04 -9.47626e+04 Temperature Pressure (bar) Constr. rmsd 3.02934e+02 3.13846e+01 1.98333e-04 DD step 23368499 load imb.: force 21.4% Step Time Lambda 23368500 467370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99241e+03 1.21424e+04 4.08254e+01 5.87116e+01 -9.08217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46825e+04 -1.51637e+04 -1.25434e+05 3.09482e+04 -9.44854e+04 Temperature Pressure (bar) Constr. rmsd 2.96034e+02 -4.35193e+01 1.89407e-04 DD step 23368999 load imb.: force 18.6% Step Time Lambda 23369000 467380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99651e+03 1.21509e+04 4.64236e+01 3.16529e+01 -9.14197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45981e+04 -1.51518e+04 -1.25944e+05 3.16341e+04 -9.43099e+04 Temperature Pressure (bar) Constr. rmsd 3.02596e+02 4.44325e+00 1.90207e-04 DD step 23369499 load imb.: force 20.9% Step Time Lambda 23369500 467390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10087e+03 1.24887e+04 3.02872e+01 3.91515e+01 -9.16316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51634e+04 -1.53281e+04 -1.26464e+05 3.12610e+04 -9.52031e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -2.80241e+01 1.95396e-04 DD step 23369999 load imb.: force 20.3% Step Time Lambda 23370000 467400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87119e+03 1.21108e+04 2.66359e+01 4.37063e+01 -9.15187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49368e+04 -1.52348e+04 -1.26638e+05 3.16541e+04 -9.49838e+04 Temperature Pressure (bar) Constr. rmsd 3.02787e+02 -1.94525e+01 2.07584e-04 DD step 23370499 load imb.: force 26.9% Step Time Lambda 23370500 467410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98363e+03 1.22146e+04 3.93695e+01 7.12851e+01 -9.13921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45508e+04 -1.50876e+04 -1.25722e+05 3.12726e+04 -9.44490e+04 Temperature Pressure (bar) Constr. rmsd 2.99138e+02 -1.59097e+01 2.07095e-04 DD step 23370999 load imb.: force 22.5% Step Time Lambda 23371000 467420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96448e+03 1.21722e+04 4.73400e+01 7.49435e+01 -9.10667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49267e+04 -1.51739e+04 -1.25908e+05 3.13492e+04 -9.45592e+04 Temperature Pressure (bar) Constr. rmsd 2.99871e+02 8.12260e+01 2.05424e-04 DD step 23371499 load imb.: force 20.1% Step Time Lambda 23371500 467430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92817e+03 1.23378e+04 3.09051e+01 6.27333e+01 -9.13341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48685e+04 -1.53459e+04 -1.26189e+05 3.17899e+04 -9.43990e+04 Temperature Pressure (bar) Constr. rmsd 3.04086e+02 -4.70239e+01 2.01604e-04 DD step 23371999 load imb.: force 19.0% Step Time Lambda 23372000 467440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01524e+03 1.23405e+04 2.77306e+01 6.62568e+01 -9.10924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46478e+04 -1.53999e+04 -1.25690e+05 3.14857e+04 -9.42046e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 -1.56774e+01 1.97665e-04 DD step 23372499 load imb.: force 22.9% Step Time Lambda 23372500 467450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12132e+03 1.23542e+04 3.15226e+01 6.08045e+01 -9.11505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51099e+04 -1.53323e+04 -1.26025e+05 3.13403e+04 -9.46845e+04 Temperature Pressure (bar) Constr. rmsd 2.99786e+02 2.35930e+01 1.98837e-04 DD step 23372999 load imb.: force 19.8% Step Time Lambda 23373000 467460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96562e+03 1.20714e+04 2.66028e+01 4.53783e+01 -9.08971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47335e+04 -1.50841e+04 -1.25606e+05 3.12765e+04 -9.43292e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 4.40410e+01 1.95566e-04 DD step 23373499 load imb.: force 22.2% Step Time Lambda 23373500 467470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20073e+03 1.21340e+04 3.79543e+01 6.25781e+01 -9.08741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46783e+04 -1.51175e+04 -1.25235e+05 3.17132e+04 -9.35214e+04 Temperature Pressure (bar) Constr. rmsd 3.03352e+02 3.27683e+01 1.93312e-04 DD step 23373999 load imb.: force 20.0% Step Time Lambda 23374000 467480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89206e+03 1.23441e+04 2.53963e+01 7.50878e+01 -9.16349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52117e+04 -1.52801e+04 -1.26790e+05 3.13147e+04 -9.54753e+04 Temperature Pressure (bar) Constr. rmsd 2.99541e+02 1.19201e+01 2.05079e-04 DD step 23374499 load imb.: force 23.4% Step Time Lambda 23374500 467490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10672e+03 1.24453e+04 4.09084e+01 5.81831e+01 -9.11339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49248e+04 -1.52939e+04 -1.25701e+05 3.11667e+04 -9.45348e+04 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 -5.77232e+01 1.95932e-04 DD step 23374999 load imb.: force 24.6% Step Time Lambda 23375000 467500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05490e+03 1.22405e+04 2.27435e+01 3.20169e+01 -9.13833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50163e+04 -1.53540e+04 -1.26403e+05 3.09723e+04 -9.54312e+04 Temperature Pressure (bar) Constr. rmsd 2.96265e+02 1.17693e+02 1.91116e-04 DD step 23375499 load imb.: force 18.3% Step Time Lambda 23375500 467510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17482e+03 1.22236e+04 3.52048e+01 3.89824e+01 -9.07406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48101e+04 -1.53927e+04 -1.25471e+05 3.14607e+04 -9.40102e+04 Temperature Pressure (bar) Constr. rmsd 3.00937e+02 -3.81644e+01 1.96884e-04 DD step 23375999 load imb.: force 17.6% Step Time Lambda 23376000 467520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26141e+03 1.24311e+04 2.66174e+01 4.81372e+01 -9.15567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53410e+04 -1.54120e+04 -1.26543e+05 3.18096e+04 -9.47329e+04 Temperature Pressure (bar) Constr. rmsd 3.04275e+02 4.50813e+01 1.97227e-04 DD step 23376499 load imb.: force 19.9% Step Time Lambda 23376500 467530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01593e+03 1.21594e+04 5.65471e+01 4.86663e+01 -9.13163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49084e+04 -1.51255e+04 -1.26070e+05 3.15578e+04 -9.45119e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 -3.78218e+01 2.07587e-04 DD step 23376999 load imb.: force 24.6% Step Time Lambda 23377000 467540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09551e+03 1.20783e+04 1.94129e+01 5.98967e+01 -9.15389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47235e+04 -1.52737e+04 -1.26283e+05 3.13566e+04 -9.49262e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 6.95144e+01 1.89173e-04 DD step 23377499 load imb.: force 20.2% Step Time Lambda 23377500 467550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05947e+03 1.22547e+04 3.56343e+01 5.40721e+01 -9.08310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45437e+04 -1.53225e+04 -1.25293e+05 3.16265e+04 -9.36668e+04 Temperature Pressure (bar) Constr. rmsd 3.02523e+02 6.69546e+01 2.10738e-04 DD step 23377999 load imb.: force 17.0% Step Time Lambda 23378000 467560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12528e+03 1.22542e+04 4.23114e+01 4.19865e+01 -9.12649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49864e+04 -1.52798e+04 -1.26067e+05 3.13386e+04 -9.47287e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 1.03308e+01 2.03838e-04 DD step 23378499 load imb.: force 17.7% Step Time Lambda 23378500 467570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09085e+03 1.21856e+04 2.79993e+01 5.24366e+01 -9.14580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51369e+04 -1.53575e+04 -1.26596e+05 3.15711e+04 -9.50244e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 -3.03174e+01 2.00451e-04 DD step 23378999 load imb.: force 23.1% Step Time Lambda 23379000 467580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13752e+03 1.22517e+04 4.04743e+01 5.41009e+01 -9.12247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49532e+04 -1.52531e+04 -1.25947e+05 3.15238e+04 -9.44233e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 1.46639e+01 1.96221e-04 DD step 23379499 load imb.: force 19.4% Step Time Lambda 23379500 467590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09503e+03 1.21402e+04 4.10093e+01 7.74669e+01 -9.13477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46404e+04 -1.50753e+04 -1.25710e+05 3.17457e+04 -9.39641e+04 Temperature Pressure (bar) Constr. rmsd 3.03663e+02 3.85551e+01 2.01799e-04 DD step 23379999 load imb.: force 20.1% Step Time Lambda 23380000 467600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03809e+03 1.20815e+04 3.80217e+01 6.84726e+01 -9.09671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54851e+04 -1.52994e+04 -1.26526e+05 3.13666e+04 -9.51589e+04 Temperature Pressure (bar) Constr. rmsd 3.00037e+02 -2.91134e+01 1.93150e-04 DD step 23380499 load imb.: force 20.2% Step Time Lambda 23380500 467610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94568e+03 1.21278e+04 4.04219e+01 7.12635e+01 -9.20361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41117e+04 -1.53017e+04 -1.26264e+05 3.14445e+04 -9.48198e+04 Temperature Pressure (bar) Constr. rmsd 3.00782e+02 -7.17855e+01 1.88252e-04 DD step 23380999 load imb.: force 17.4% Step Time Lambda 23381000 467620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84011e+03 1.22409e+04 3.10962e+01 6.43822e+01 -9.13394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51183e+04 -1.53140e+04 -1.26595e+05 3.11121e+04 -9.54830e+04 Temperature Pressure (bar) Constr. rmsd 2.97603e+02 -6.77066e+00 1.98356e-04 DD step 23381499 load imb.: force 16.7% Step Time Lambda 23381500 467630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09079e+03 1.21138e+04 4.38706e+01 4.97977e+01 -9.08627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44505e+04 -1.52018e+04 -1.25217e+05 3.14406e+04 -9.37761e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 1.03168e+02 1.89585e-04 DD step 23381999 load imb.: force 17.4% Step Time Lambda 23382000 467640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17218e+03 1.22936e+04 2.91656e+01 5.87606e+01 -9.15582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46907e+04 -1.53646e+04 -1.26060e+05 3.20021e+04 -9.40578e+04 Temperature Pressure (bar) Constr. rmsd 3.06115e+02 -2.53613e+01 2.03892e-04 DD step 23382499 load imb.: force 20.0% Step Time Lambda 23382500 467650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86212e+03 1.20409e+04 3.13428e+01 3.55993e+01 -9.13355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42579e+04 -1.51006e+04 -1.25724e+05 3.12856e+04 -9.44383e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 3.02570e+01 1.90014e-04 DD step 23382999 load imb.: force 17.3% Step Time Lambda 23383000 467660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17854e+03 1.23831e+04 2.72137e+01 7.27357e+01 -9.10835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48078e+04 -1.53659e+04 -1.25596e+05 3.10439e+04 -9.45518e+04 Temperature Pressure (bar) Constr. rmsd 2.96950e+02 -5.04241e+01 1.91502e-04 DD step 23383499 load imb.: force 22.6% Step Time Lambda 23383500 467670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98606e+03 1.22244e+04 4.56369e+01 5.73480e+01 -9.12874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47113e+04 -1.53176e+04 -1.26003e+05 3.17143e+04 -9.42886e+04 Temperature Pressure (bar) Constr. rmsd 3.03363e+02 -5.95631e+01 1.97575e-04 DD step 23383999 load imb.: force 18.2% Step Time Lambda 23384000 467680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10658e+03 1.24353e+04 3.40574e+01 7.32893e+01 -9.08806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50146e+04 -1.53065e+04 -1.25552e+05 3.08921e+04 -9.46603e+04 Temperature Pressure (bar) Constr. rmsd 2.95498e+02 -8.15814e+01 1.95056e-04 DD step 23384499 load imb.: force 18.9% Step Time Lambda 23384500 467690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04307e+03 1.21420e+04 4.21379e+01 6.20520e+01 -9.07644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44512e+04 -1.51994e+04 -1.25126e+05 3.10396e+04 -9.40861e+04 Temperature Pressure (bar) Constr. rmsd 2.96909e+02 -3.15802e+01 1.93331e-04 DD step 23384999 load imb.: force 24.7% Step Time Lambda 23385000 467700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09154e+03 1.20582e+04 2.55737e+01 6.81567e+01 -9.14900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44637e+04 -1.51518e+04 -1.25862e+05 3.16137e+04 -9.42483e+04 Temperature Pressure (bar) Constr. rmsd 3.02400e+02 1.03149e+01 1.96747e-04 DD step 23385499 load imb.: force 18.4% Step Time Lambda 23385500 467710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01333e+03 1.21098e+04 2.99280e+01 4.51412e+01 -9.07139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48138e+04 -1.51240e+04 -1.25453e+05 3.12551e+04 -9.41983e+04 Temperature Pressure (bar) Constr. rmsd 2.98970e+02 1.76896e+01 1.87353e-04 DD step 23385999 load imb.: force 19.6% Step Time Lambda 23386000 467720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03873e+03 1.21779e+04 3.94804e+01 3.99492e+01 -9.13875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42543e+04 -1.52105e+04 -1.25556e+05 3.14095e+04 -9.41467e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 -2.06391e+01 1.94737e-04 DD step 23386499 load imb.: force 21.5% Step Time Lambda 23386500 467730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95874e+03 1.23603e+04 3.69002e+01 6.53120e+01 -9.10013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51808e+04 -1.53740e+04 -1.26135e+05 3.15258e+04 -9.46090e+04 Temperature Pressure (bar) Constr. rmsd 3.01560e+02 5.05672e+00 2.04976e-04 DD step 23386999 load imb.: force 17.5% Step Time Lambda 23387000 467740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14109e+03 1.23030e+04 3.88910e+01 4.47010e+01 -9.12041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47039e+04 -1.52827e+04 -1.25663e+05 3.14528e+04 -9.42102e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 2.95125e+01 2.00264e-04 DD step 23387499 load imb.: force 19.9% Step Time Lambda 23387500 467750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99197e+03 1.22100e+04 2.23036e+01 6.46796e+01 -9.12325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49372e+04 -1.52711e+04 -1.26152e+05 3.12459e+04 -9.49060e+04 Temperature Pressure (bar) Constr. rmsd 2.98882e+02 5.20880e+01 1.93388e-04 DD step 23387999 load imb.: force 20.6% Step Time Lambda 23388000 467760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93898e+03 1.21146e+04 2.78883e+01 5.75685e+01 -9.06503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44687e+04 -1.51719e+04 -1.25152e+05 3.12858e+04 -9.38661e+04 Temperature Pressure (bar) Constr. rmsd 2.99264e+02 5.94965e+01 2.06133e-04 DD step 23388499 load imb.: force 21.7% Step Time Lambda 23388500 467770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93053e+03 1.21232e+04 2.34119e+01 5.02930e+01 -9.09199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43139e+04 -1.51520e+04 -1.25258e+05 3.16487e+04 -9.36097e+04 Temperature Pressure (bar) Constr. rmsd 3.02736e+02 -5.88349e+01 1.92346e-04 DD step 23388999 load imb.: force 21.5% Step Time Lambda 23389000 467780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16922e+03 1.22511e+04 2.71307e+01 7.08976e+01 -9.12168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48762e+04 -1.52934e+04 -1.25868e+05 3.15943e+04 -9.42737e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 -7.43146e+01 2.00466e-04 DD step 23389499 load imb.: force 20.6% Step Time Lambda 23389500 467790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04696e+03 1.24513e+04 2.47774e+01 5.94461e+01 -9.11535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51379e+04 -1.53212e+04 -1.26030e+05 3.16724e+04 -9.43577e+04 Temperature Pressure (bar) Constr. rmsd 3.02962e+02 -4.57758e+00 1.86454e-04 DD step 23389999 load imb.: force 19.9% Step Time Lambda 23390000 467800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12754e+03 1.20934e+04 3.01830e+01 7.97733e+01 -9.12125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42154e+04 -1.51441e+04 -1.25241e+05 3.12698e+04 -9.39713e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 -3.17877e+01 1.99437e-04 DD step 23390499 load imb.: force 20.7% Step Time Lambda 23390500 467810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11721e+03 1.22696e+04 2.68988e+01 4.35121e+01 -9.14699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42029e+04 -1.52151e+04 -1.25431e+05 3.11190e+04 -9.43118e+04 Temperature Pressure (bar) Constr. rmsd 2.97668e+02 -1.28270e+02 1.93391e-04 DD step 23390999 load imb.: force 22.9% Step Time Lambda 23391000 467820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13234e+03 1.21033e+04 3.09432e+01 5.98874e+01 -9.11063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41597e+04 -1.53970e+04 -1.25337e+05 3.16025e+04 -9.37342e+04 Temperature Pressure (bar) Constr. rmsd 3.02293e+02 6.94935e+01 2.03523e-04 DD step 23391499 load imb.: force 18.5% Step Time Lambda 23391500 467830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09207e+03 1.23096e+04 2.57342e+01 6.08557e+01 -9.13963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45853e+04 -1.53648e+04 -1.25858e+05 3.19889e+04 -9.38693e+04 Temperature Pressure (bar) Constr. rmsd 3.05989e+02 -3.01548e+00 1.96954e-04 DD step 23391999 load imb.: force 17.7% Step Time Lambda 23392000 467840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05110e+03 1.22361e+04 3.10001e+01 6.40409e+01 -9.12033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45805e+04 -1.52657e+04 -1.25667e+05 3.14509e+04 -9.42163e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 6.55887e+01 1.92786e-04 DD step 23392499 load imb.: force 20.8% Step Time Lambda 23392500 467850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27844e+03 1.21073e+04 2.32409e+01 7.53577e+01 -9.12270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47511e+04 -1.51250e+04 -1.25619e+05 3.15280e+04 -9.40908e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 -1.16937e+02 1.93522e-04 DD step 23392999 load imb.: force 23.3% Step Time Lambda 23393000 467860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06010e+03 1.22960e+04 2.17141e+01 7.19516e+01 -9.11671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55259e+04 -1.53641e+04 -1.26607e+05 3.15480e+04 -9.50592e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 4.87436e+01 1.93016e-04 DD step 23393499 load imb.: force 21.8% Step Time Lambda 23393500 467870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05397e+03 1.21144e+04 1.71849e+01 6.73413e+01 -9.14316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47311e+04 -1.52227e+04 -1.26132e+05 3.13944e+04 -9.47380e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 1.10913e+01 1.92629e-04 DD step 23393999 load imb.: force 21.4% Step Time Lambda 23394000 467880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18241e+03 1.19856e+04 3.38184e+01 4.25485e+01 -9.17760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44991e+04 -1.50192e+04 -1.26050e+05 3.15103e+04 -9.45397e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 2.39432e+01 1.92658e-04 DD step 23394499 load imb.: force 18.0% Step Time Lambda 23394500 467890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08738e+03 1.22793e+04 3.49821e+01 5.94133e+01 -9.09906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51112e+04 -1.52257e+04 -1.25867e+05 3.10304e+04 -9.48361e+04 Temperature Pressure (bar) Constr. rmsd 2.96821e+02 2.58611e+01 1.86526e-04 DD step 23394999 load imb.: force 19.5% Step Time Lambda 23395000 467900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92468e+03 1.20559e+04 2.73604e+01 5.83296e+01 -9.10306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40450e+04 -1.51784e+04 -1.25188e+05 3.13627e+04 -9.38249e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -3.56569e+01 1.97140e-04 DD step 23395499 load imb.: force 24.6% Step Time Lambda 23395500 467910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89892e+03 1.20518e+04 3.65305e+01 5.58846e+01 -9.06926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44048e+04 -1.51611e+04 -1.25215e+05 3.13641e+04 -9.38511e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 -2.20723e+01 2.04261e-04 DD step 23395999 load imb.: force 16.1% Step Time Lambda 23396000 467920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13893e+03 1.20421e+04 4.86739e+01 9.22577e+01 -9.12429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43276e+04 -1.51376e+04 -1.25386e+05 3.10733e+04 -9.43128e+04 Temperature Pressure (bar) Constr. rmsd 2.97232e+02 3.81222e+00 2.04773e-04 DD step 23396499 load imb.: force 20.1% Step Time Lambda 23396500 467930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20610e+03 1.21116e+04 4.40991e+01 7.40898e+01 -9.08506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49509e+04 -1.51702e+04 -1.25536e+05 3.16213e+04 -9.39145e+04 Temperature Pressure (bar) Constr. rmsd 3.02473e+02 -6.79379e+01 2.05421e-04 DD step 23396999 load imb.: force 21.3% Step Time Lambda 23397000 467940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11283e+03 1.22335e+04 2.19068e+01 4.90656e+01 -9.08394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49511e+04 -1.53080e+04 -1.25681e+05 3.15452e+04 -9.41360e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 1.09299e+01 1.92412e-04 DD step 23397499 load imb.: force 18.4% Step Time Lambda 23397500 467950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07013e+03 1.22301e+04 2.71685e+01 5.58635e+01 -9.15182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43501e+04 -1.51880e+04 -1.25673e+05 3.08770e+04 -9.47960e+04 Temperature Pressure (bar) Constr. rmsd 2.95353e+02 -3.19167e+01 2.06786e-04 DD step 23397999 load imb.: force 25.5% Step Time Lambda 23398000 467960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85654e+03 1.23141e+04 3.26599e+01 3.97206e+01 -9.11876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47639e+04 -1.52245e+04 -1.25933e+05 3.09769e+04 -9.49561e+04 Temperature Pressure (bar) Constr. rmsd 2.96309e+02 4.29105e+00 2.00041e-04 DD step 23398499 load imb.: force 20.2% Step Time Lambda 23398500 467970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87381e+03 1.21078e+04 4.39647e+01 6.19914e+01 -9.07755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46728e+04 -1.53131e+04 -1.25674e+05 3.17870e+04 -9.38868e+04 Temperature Pressure (bar) Constr. rmsd 3.04058e+02 2.19219e+01 1.97690e-04 DD step 23398999 load imb.: force 15.9% Step Time Lambda 23399000 467980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15127e+03 1.23271e+04 3.70874e+01 6.68036e+01 -9.16339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46591e+04 -1.51511e+04 -1.25862e+05 3.19224e+04 -9.39394e+04 Temperature Pressure (bar) Constr. rmsd 3.05353e+02 8.53221e+01 2.04226e-04 DD step 23399499 load imb.: force 16.7% Step Time Lambda 23399500 467990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13242e+03 1.22823e+04 3.83612e+01 4.03954e+01 -9.11435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48831e+04 -1.51588e+04 -1.25692e+05 3.13189e+04 -9.43731e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 -5.38252e+01 1.99748e-04 DD step 23399999 load imb.: force 18.4% Step Time Lambda 23400000 468000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12579e+03 1.21927e+04 4.07845e+01 4.99993e+01 -9.05971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46898e+04 -1.52957e+04 -1.25173e+05 3.12957e+04 -9.38776e+04 Temperature Pressure (bar) Constr. rmsd 2.99359e+02 -4.56525e+01 2.01980e-04 DD step 23400499 load imb.: force 20.0% Step Time Lambda 23400500 468010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15224e+03 1.22159e+04 4.52158e+01 5.99392e+01 -9.16755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45106e+04 -1.53080e+04 -1.26021e+05 3.15686e+04 -9.44522e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 -1.59170e+02 2.00878e-04 DD step 23400999 load imb.: force 16.9% Step Time Lambda 23401000 468020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18103e+03 1.24710e+04 2.40219e+01 5.75527e+01 -9.06724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54298e+04 -1.54040e+04 -1.25773e+05 3.11806e+04 -9.45920e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 3.14947e+01 1.97134e-04 DD step 23401499 load imb.: force 19.8% Step Time Lambda 23401500 468030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10439e+03 1.23782e+04 4.33263e+01 4.58254e+01 -9.07702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52733e+04 -1.52053e+04 -1.25677e+05 3.07968e+04 -9.48803e+04 Temperature Pressure (bar) Constr. rmsd 2.94586e+02 1.66333e+01 1.86360e-04 DD step 23401999 load imb.: force 18.2% Step Time Lambda 23402000 468040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00448e+03 1.23090e+04 2.59463e+01 6.86544e+01 -9.14868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47358e+04 -1.51226e+04 -1.25937e+05 3.12186e+04 -9.47186e+04 Temperature Pressure (bar) Constr. rmsd 2.98621e+02 4.09467e+01 2.02077e-04 DD step 23402499 load imb.: force 20.1% Step Time Lambda 23402500 468050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09508e+03 1.22432e+04 3.56317e+01 6.89325e+01 -9.10449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45784e+04 -1.53099e+04 -1.25490e+05 3.12270e+04 -9.42634e+04 Temperature Pressure (bar) Constr. rmsd 2.98702e+02 6.00406e+01 1.98925e-04 DD step 23402999 load imb.: force 19.3% Step Time Lambda 23403000 468060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00006e+03 1.23368e+04 3.02691e+01 6.72969e+01 -9.09093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48101e+04 -1.52872e+04 -1.25572e+05 3.19674e+04 -9.36047e+04 Temperature Pressure (bar) Constr. rmsd 3.05784e+02 -8.98443e+01 2.03920e-04 DD step 23403499 load imb.: force 22.2% Step Time Lambda 23403500 468070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05609e+03 1.21601e+04 2.26460e+01 8.62137e+01 -9.11027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44891e+04 -1.53408e+04 -1.25608e+05 3.17152e+04 -9.38924e+04 Temperature Pressure (bar) Constr. rmsd 3.03371e+02 3.02404e+01 1.88211e-04 DD step 23403999 load imb.: force 22.7% Step Time Lambda 23404000 468080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87376e+03 1.24978e+04 5.09628e+01 7.42212e+01 -9.15223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46655e+04 -1.53832e+04 -1.26074e+05 3.14598e+04 -9.46145e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 -1.49685e+00 2.02629e-04 DD step 23404499 load imb.: force 21.1% Step Time Lambda 23404500 468090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13667e+03 1.21915e+04 3.23281e+01 6.22473e+01 -9.12505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48313e+04 -1.52527e+04 -1.25912e+05 3.07947e+04 -9.51170e+04 Temperature Pressure (bar) Constr. rmsd 2.94566e+02 -8.59966e+01 2.00228e-04 DD step 23404999 load imb.: force 22.9% Step Time Lambda 23405000 468100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15787e+03 1.21400e+04 2.73174e+01 9.14432e+01 -9.14111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47283e+04 -1.52709e+04 -1.25994e+05 3.10737e+04 -9.49199e+04 Temperature Pressure (bar) Constr. rmsd 2.97235e+02 -1.81020e+01 1.93276e-04 DD step 23405499 load imb.: force 20.5% Step Time Lambda 23405500 468110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09747e+03 1.21207e+04 2.14149e+01 5.90277e+01 -9.10078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43604e+04 -1.53135e+04 -1.25383e+05 3.12054e+04 -9.41777e+04 Temperature Pressure (bar) Constr. rmsd 2.98495e+02 -6.71115e+01 1.89018e-04 DD step 23405999 load imb.: force 20.8% Step Time Lambda 23406000 468120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94795e+03 1.23738e+04 2.47649e+01 6.84840e+01 -9.15861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49171e+04 -1.52164e+04 -1.26305e+05 3.15476e+04 -9.47569e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 -5.83671e+01 1.96677e-04 DD step 23406499 load imb.: force 24.2% Step Time Lambda 23406500 468130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09223e+03 1.19475e+04 2.49457e+01 7.27797e+01 -9.07795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42806e+04 -1.52505e+04 -1.25173e+05 3.08301e+04 -9.43430e+04 Temperature Pressure (bar) Constr. rmsd 2.94905e+02 -9.52404e+01 1.85244e-04 DD step 23406999 load imb.: force 24.6% Step Time Lambda 23407000 468140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14935e+03 1.20356e+04 3.49400e+01 9.40853e+01 -9.04692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50463e+04 -1.52788e+04 -1.25480e+05 3.13420e+04 -9.41382e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 7.44524e+01 2.00028e-04 DD step 23407499 load imb.: force 19.2% Step Time Lambda 23407500 468150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24138e+03 1.23282e+04 3.63868e+01 6.33973e+01 -9.09186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45462e+04 -1.52141e+04 -1.25010e+05 3.13419e+04 -9.36676e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 5.30634e+01 2.02376e-04 DD step 23407999 load imb.: force 20.4% Step Time Lambda 23408000 468160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23154e+03 1.22426e+04 2.63488e+01 7.03257e+01 -9.10949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48199e+04 -1.53306e+04 -1.25675e+05 3.15291e+04 -9.41455e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 7.82994e-01 2.03401e-04 DD step 23408499 load imb.: force 23.9% Step Time Lambda 23408500 468170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13458e+03 1.24172e+04 3.82346e+01 6.02299e+01 -9.08400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50644e+04 -1.53292e+04 -1.25583e+05 3.18617e+04 -9.37216e+04 Temperature Pressure (bar) Constr. rmsd 3.04773e+02 -4.77274e+01 2.02125e-04 DD step 23408999 load imb.: force 26.4% Step Time Lambda 23409000 468180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99756e+03 1.20125e+04 3.41092e+01 5.39880e+01 -9.07179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46653e+04 -1.51731e+04 -1.25458e+05 3.18041e+04 -9.36540e+04 Temperature Pressure (bar) Constr. rmsd 3.04221e+02 8.51600e+01 2.00220e-04 DD step 23409499 load imb.: force 18.5% Step Time Lambda 23409500 468190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14071e+03 1.22152e+04 2.87033e+01 6.57490e+01 -9.11611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48002e+04 -1.52712e+04 -1.25782e+05 3.18621e+04 -9.39200e+04 Temperature Pressure (bar) Constr. rmsd 3.04777e+02 2.15930e+01 1.91736e-04 DD step 23409999 load imb.: force 21.6% Step Time Lambda 23410000 468200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17131e+03 1.21921e+04 1.76098e+01 9.02856e+01 -9.05096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42437e+04 -1.52904e+04 -1.24572e+05 3.12731e+04 -9.32993e+04 Temperature Pressure (bar) Constr. rmsd 2.99142e+02 1.30480e+01 1.94315e-04 DD step 23410499 load imb.: force 18.2% Step Time Lambda 23410500 468210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10579e+03 1.21672e+04 2.82237e+01 5.58501e+01 -9.08484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49464e+04 -1.53010e+04 -1.25739e+05 3.11717e+04 -9.45671e+04 Temperature Pressure (bar) Constr. rmsd 2.98172e+02 -3.77541e+01 1.97845e-04 DD step 23410999 load imb.: force 19.9% Step Time Lambda 23411000 468220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97117e+03 1.22438e+04 3.14826e+01 7.18576e+01 -9.06442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48949e+04 -1.52337e+04 -1.25455e+05 3.18687e+04 -9.35858e+04 Temperature Pressure (bar) Constr. rmsd 3.04840e+02 5.04011e+01 1.97061e-04 DD step 23411499 load imb.: force 17.9% Step Time Lambda 23411500 468230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00668e+03 1.21401e+04 4.95122e+01 4.96381e+01 -9.11700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43853e+04 -1.51873e+04 -1.25497e+05 3.14230e+04 -9.40738e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 -4.80621e+01 1.93715e-04 DD step 23411999 load imb.: force 21.1% Step Time Lambda 23412000 468240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06053e+03 1.21626e+04 3.95282e+01 5.60651e+01 -9.13601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47068e+04 -1.52315e+04 -1.25980e+05 3.14943e+04 -9.44852e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -1.21206e+02 1.99809e-04 DD step 23412499 load imb.: force 18.4% Step Time Lambda 23412500 468250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10931e+03 1.22939e+04 1.43104e+01 5.55133e+01 -9.07437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45871e+04 -1.51947e+04 -1.25052e+05 3.13068e+04 -9.37456e+04 Temperature Pressure (bar) Constr. rmsd 2.99465e+02 5.91745e+01 1.95315e-04 DD step 23412999 load imb.: force 22.4% Step Time Lambda 23413000 468260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86234e+03 1.21431e+04 2.33346e+01 7.40621e+01 -9.03318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48267e+04 -1.52256e+04 -1.25281e+05 3.11984e+04 -9.40828e+04 Temperature Pressure (bar) Constr. rmsd 2.98428e+02 2.76748e+01 1.83082e-04 DD step 23413499 load imb.: force 19.4% Step Time Lambda 23413500 468270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05383e+03 1.23926e+04 5.32547e+01 7.21588e+01 -9.11783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46608e+04 -1.53524e+04 -1.25620e+05 3.21925e+04 -9.34271e+04 Temperature Pressure (bar) Constr. rmsd 3.07937e+02 -6.25403e+01 1.89980e-04 DD step 23413999 load imb.: force 22.2% Step Time Lambda 23414000 468280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02522e+03 1.22821e+04 3.66298e+01 3.75827e+01 -9.06447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53256e+04 -1.52379e+04 -1.25827e+05 3.11391e+04 -9.46876e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 2.00793e+01 1.97783e-04 DD step 23414499 load imb.: force 21.0% Step Time Lambda 23414500 468290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16829e+03 1.25413e+04 3.33158e+01 5.54648e+01 -9.05902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47302e+04 -1.52906e+04 -1.24813e+05 3.17710e+04 -9.30418e+04 Temperature Pressure (bar) Constr. rmsd 3.03905e+02 -4.10580e+01 2.04016e-04 DD step 23414999 load imb.: force 21.7% Step Time Lambda 23415000 468300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97753e+03 1.24814e+04 2.92202e+01 3.94554e+01 -9.11865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47667e+04 -1.53800e+04 -1.25806e+05 3.11047e+04 -9.47009e+04 Temperature Pressure (bar) Constr. rmsd 2.97532e+02 -1.50517e+02 1.97857e-04 DD step 23415499 load imb.: force 22.2% Step Time Lambda 23415500 468310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21953e+03 1.20001e+04 5.52577e+01 6.54394e+01 -9.10691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43384e+04 -1.51690e+04 -1.25236e+05 3.16145e+04 -9.36216e+04 Temperature Pressure (bar) Constr. rmsd 3.02408e+02 -2.63868e+01 1.96439e-04 DD step 23415999 load imb.: force 20.0% Step Time Lambda 23416000 468320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21005e+03 1.19855e+04 2.49798e+01 6.00816e+01 -9.10325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42441e+04 -1.51697e+04 -1.25166e+05 3.12552e+04 -9.39104e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 1.90740e+01 1.91408e-04 DD step 23416499 load imb.: force 18.9% Step Time Lambda 23416500 468330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21029e+03 1.22245e+04 4.42370e+01 9.08768e+01 -9.13778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42276e+04 -1.52567e+04 -1.25292e+05 3.12322e+04 -9.40599e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 3.16048e+01 2.00963e-04 DD step 23416999 load imb.: force 18.9% Step Time Lambda 23417000 468340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10687e+03 1.22896e+04 2.96829e+01 5.97813e+01 -9.08449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49576e+04 -1.53641e+04 -1.25681e+05 3.18661e+04 -9.38145e+04 Temperature Pressure (bar) Constr. rmsd 3.04815e+02 -8.04429e+01 2.12123e-04 DD step 23417499 load imb.: force 18.9% Step Time Lambda 23417500 468350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31397e+03 1.23224e+04 3.59692e+01 5.19223e+01 -9.10534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46378e+04 -1.52918e+04 -1.25259e+05 3.17417e+04 -9.35169e+04 Temperature Pressure (bar) Constr. rmsd 3.03625e+02 3.52105e+01 2.02366e-04 DD step 23417999 load imb.: force 18.0% Step Time Lambda 23418000 468360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16671e+03 1.24889e+04 2.74327e+01 6.59115e+01 -9.06589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59413e+04 -1.53503e+04 -1.26202e+05 3.13357e+04 -9.48659e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 -6.87816e+00 1.89320e-04 DD step 23418499 load imb.: force 17.6% Step Time Lambda 23418500 468370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28096e+03 1.23122e+04 2.05832e+01 5.94298e+01 -9.13849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51655e+04 -1.53702e+04 -1.26247e+05 3.15414e+04 -9.47060e+04 Temperature Pressure (bar) Constr. rmsd 3.01709e+02 -3.62986e+01 1.94580e-04 DD step 23418999 load imb.: force 20.4% Step Time Lambda 23419000 468380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07378e+03 1.23573e+04 2.99309e+01 5.58639e+01 -9.10245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46567e+04 -1.52829e+04 -1.25447e+05 3.12744e+04 -9.41729e+04 Temperature Pressure (bar) Constr. rmsd 2.99154e+02 4.74202e+01 1.86996e-04 DD step 23419499 load imb.: force 18.3% Step Time Lambda 23419500 468390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06829e+03 1.22880e+04 4.03673e+01 5.20104e+01 -9.11398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53948e+04 -1.52073e+04 -1.26293e+05 3.10529e+04 -9.52404e+04 Temperature Pressure (bar) Constr. rmsd 2.97036e+02 3.83399e+01 1.91447e-04 DD step 23419999 load imb.: force 20.8% Step Time Lambda 23420000 468400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00710e+03 1.23121e+04 2.54777e+01 5.04919e+01 -9.07855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49780e+04 -1.53178e+04 -1.25686e+05 3.08845e+04 -9.48018e+04 Temperature Pressure (bar) Constr. rmsd 2.95425e+02 -5.77047e+01 1.97393e-04 DD step 23420499 load imb.: force 19.1% Step Time Lambda 23420500 468410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05504e+03 1.22348e+04 2.62829e+01 5.70701e+01 -9.10189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56399e+04 -1.54025e+04 -1.26688e+05 3.09679e+04 -9.57200e+04 Temperature Pressure (bar) Constr. rmsd 2.96223e+02 -6.23790e+01 1.89830e-04 DD step 23420999 load imb.: force 20.5% Step Time Lambda 23421000 468420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07063e+03 1.23295e+04 1.98317e+01 7.90934e+01 -9.09238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49695e+04 -1.53481e+04 -1.25742e+05 3.18062e+04 -9.39362e+04 Temperature Pressure (bar) Constr. rmsd 3.04242e+02 3.56564e+01 2.00166e-04 DD step 23421499 load imb.: force 17.9% Step Time Lambda 23421500 468430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91637e+03 1.20940e+04 3.08327e+01 4.83898e+01 -9.13801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44526e+04 -1.51670e+04 -1.25910e+05 3.16106e+04 -9.42996e+04 Temperature Pressure (bar) Constr. rmsd 3.02370e+02 -6.68092e+00 1.90868e-04 DD step 23421999 load imb.: force 17.5% Step Time Lambda 23422000 468440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26791e+03 1.21903e+04 1.59972e+01 7.79312e+01 -9.07328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49553e+04 -1.53055e+04 -1.25441e+05 3.17275e+04 -9.37140e+04 Temperature Pressure (bar) Constr. rmsd 3.03489e+02 2.38608e+01 1.91882e-04 DD step 23422499 load imb.: force 19.8% Step Time Lambda 23422500 468450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13240e+03 1.22843e+04 3.02947e+01 7.26644e+01 -9.06667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49486e+04 -1.51835e+04 -1.25279e+05 3.18499e+04 -9.34293e+04 Temperature Pressure (bar) Constr. rmsd 3.04660e+02 -7.39178e+00 2.08038e-04 DD step 23422999 load imb.: force 19.0% Step Time Lambda 23423000 468460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12180e+03 1.21940e+04 4.85155e+01 9.28127e+01 -9.08080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.52163e+04 -1.25380e+05 3.10396e+04 -9.43406e+04 Temperature Pressure (bar) Constr. rmsd 2.96909e+02 7.21163e+01 1.93566e-04 DD step 23423499 load imb.: force 20.7% Step Time Lambda 23423500 468470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09730e+03 1.24735e+04 3.37316e+01 5.25757e+01 -9.04377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49195e+04 -1.53908e+04 -1.25091e+05 3.19739e+04 -9.31170e+04 Temperature Pressure (bar) Constr. rmsd 3.05846e+02 -4.29602e+01 1.95389e-04 DD step 23423999 load imb.: force 17.6% Step Time Lambda 23424000 468480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31255e+03 1.23291e+04 2.23009e+01 5.12812e+01 -9.11409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50114e+04 -1.54145e+04 -1.25852e+05 3.13648e+04 -9.44868e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 -2.40570e+01 1.99948e-04 DD step 23424499 load imb.: force 18.8% Step Time Lambda 23424500 468490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05932e+03 1.24419e+04 2.71185e+01 6.52867e+01 -9.15256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48750e+04 -1.52697e+04 -1.26077e+05 3.13239e+04 -9.47528e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 -3.89817e+01 1.97159e-04 DD step 23424999 load imb.: force 17.1% Step Time Lambda 23425000 468500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08077e+03 1.23274e+04 4.75762e+01 5.71469e+01 -9.12816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47769e+04 -1.51205e+04 -1.25666e+05 3.15130e+04 -9.41532e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 -2.51889e+01 2.10774e-04 DD step 23425499 load imb.: force 17.8% Step Time Lambda 23425500 468510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17786e+03 1.20742e+04 3.96479e+01 9.20604e+01 -9.12294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45979e+04 -1.52902e+04 -1.25734e+05 3.19718e+04 -9.37619e+04 Temperature Pressure (bar) Constr. rmsd 3.05826e+02 2.43611e+01 1.91145e-04 DD step 23425999 load imb.: force 18.0% Step Time Lambda 23426000 468520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01856e+03 1.20858e+04 2.10473e+01 6.82217e+01 -9.10470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46359e+04 -1.51356e+04 -1.25625e+05 3.12349e+04 -9.43899e+04 Temperature Pressure (bar) Constr. rmsd 2.98777e+02 2.62453e+01 2.01263e-04 DD step 23426499 load imb.: force 21.3% Step Time Lambda 23426500 468530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95370e+03 1.20576e+04 2.05132e+01 5.55862e+01 -9.09513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44097e+04 -1.51728e+04 -1.25446e+05 3.16579e+04 -9.37885e+04 Temperature Pressure (bar) Constr. rmsd 3.02824e+02 4.25567e+01 2.00824e-04 DD step 23426999 load imb.: force 18.1% Step Time Lambda 23427000 468540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08120e+03 1.21329e+04 3.09632e+01 6.80814e+01 -9.13487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40590e+04 -1.52357e+04 -1.25330e+05 3.15684e+04 -9.37619e+04 Temperature Pressure (bar) Constr. rmsd 3.01967e+02 -2.05692e+01 1.89626e-04 DD step 23427499 load imb.: force 20.1% Step Time Lambda 23427500 468550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22676e+03 1.23244e+04 2.28822e+01 5.83868e+01 -9.10766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49006e+04 -1.54135e+04 -1.25758e+05 3.18946e+04 -9.38637e+04 Temperature Pressure (bar) Constr. rmsd 3.05087e+02 9.87100e+01 2.07332e-04 DD step 23427999 load imb.: force 21.6% Step Time Lambda 23428000 468560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07303e+03 1.23571e+04 3.73421e+01 5.40330e+01 -9.08974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50479e+04 -1.52316e+04 -1.25655e+05 3.11104e+04 -9.45450e+04 Temperature Pressure (bar) Constr. rmsd 2.97586e+02 -1.29280e+01 1.94941e-04 DD step 23428499 load imb.: force 21.5% Step Time Lambda 23428500 468570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06106e+03 1.24243e+04 3.23619e+01 5.81628e+01 -9.11841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50339e+04 -1.52767e+04 -1.25919e+05 3.14242e+04 -9.44946e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 1.85424e+01 1.92266e-04 DD step 23428999 load imb.: force 18.9% Step Time Lambda 23429000 468580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21483e+03 1.22475e+04 2.86515e+01 8.12968e+01 -9.14065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48639e+04 -1.52794e+04 -1.25978e+05 3.16429e+04 -9.43347e+04 Temperature Pressure (bar) Constr. rmsd 3.02679e+02 -5.31448e+01 1.96964e-04 DD step 23429499 load imb.: force 19.5% Step Time Lambda 23429500 468590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22742e+03 1.22270e+04 2.25536e+01 8.19813e+01 -9.10319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48137e+04 -1.53218e+04 -1.25608e+05 3.17318e+04 -9.38765e+04 Temperature Pressure (bar) Constr. rmsd 3.03530e+02 -2.58847e+01 1.99384e-04 DD step 23429999 load imb.: force 18.4% Step Time Lambda 23430000 468600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16265e+03 1.24136e+04 4.03796e+01 5.65157e+01 -9.08396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46763e+04 -1.52500e+04 -1.25093e+05 3.11604e+04 -9.39324e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 4.13881e+01 1.85097e-04 DD step 23430499 load imb.: force 23.7% Step Time Lambda 23430500 468610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23167e+03 1.21278e+04 4.78394e+01 6.33258e+01 -9.14693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40961e+04 -1.51944e+04 -1.25289e+05 3.16535e+04 -9.36355e+04 Temperature Pressure (bar) Constr. rmsd 3.02782e+02 -1.19294e+01 1.99848e-04 DD step 23430999 load imb.: force 22.1% Step Time Lambda 23431000 468620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17669e+03 1.22219e+04 3.11650e+01 7.81676e+01 -9.11447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51419e+04 -1.51632e+04 -1.25942e+05 3.13850e+04 -9.45569e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 1.26518e+02 1.98750e-04 DD step 23431499 load imb.: force 19.2% Step Time Lambda 23431500 468630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30102e+03 1.22405e+04 2.76099e+01 7.55845e+01 -9.12974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45988e+04 -1.53731e+04 -1.25625e+05 3.09467e+04 -9.46779e+04 Temperature Pressure (bar) Constr. rmsd 2.96021e+02 2.26113e+01 1.89454e-04 DD step 23431999 load imb.: force 18.5% Step Time Lambda 23432000 468640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86258e+03 1.23993e+04 3.09533e+01 4.58027e+01 -9.17238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50463e+04 -1.52185e+04 -1.26650e+05 3.15623e+04 -9.50877e+04 Temperature Pressure (bar) Constr. rmsd 3.01908e+02 -5.85546e+00 2.09011e-04 DD step 23432499 load imb.: force 16.8% Step Time Lambda 23432500 468650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98874e+03 1.22845e+04 2.30017e+01 4.70543e+01 -9.09009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53563e+04 -1.52878e+04 -1.26202e+05 3.12125e+04 -9.49892e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 8.38215e+01 2.11325e-04 DD step 23432999 load imb.: force 19.7% Step Time Lambda 23433000 468660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02932e+03 1.23225e+04 3.79803e+01 6.89521e+01 -9.09886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46147e+04 -1.53347e+04 -1.25479e+05 3.14164e+04 -9.40629e+04 Temperature Pressure (bar) Constr. rmsd 3.00513e+02 1.89784e+01 2.02906e-04 DD step 23433499 load imb.: force 19.8% Step Time Lambda 23433500 468670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13671e+03 1.22051e+04 5.43459e+01 6.42010e+01 -9.15761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.52153e+04 -1.25967e+05 3.14751e+04 -9.44915e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 -7.03075e+01 2.09462e-04 DD step 23433999 load imb.: force 24.7% Step Time Lambda 23434000 468680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78565e+03 1.22695e+04 3.85958e+01 5.26977e+01 -9.11057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50778e+04 -1.52819e+04 -1.26319e+05 3.15263e+04 -9.47927e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 -1.31247e+02 1.93691e-04 DD step 23434499 load imb.: force 17.6% Step Time Lambda 23434500 468690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22843e+03 1.21469e+04 3.16790e+01 5.43961e+01 -9.17578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46047e+04 -1.52253e+04 -1.26126e+05 3.15779e+04 -9.45485e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 4.47009e+01 1.99565e-04 DD step 23434999 load imb.: force 19.4% Step Time Lambda 23435000 468700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29276e+03 1.20874e+04 2.62864e+01 5.97036e+01 -9.13368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51864e+04 -1.53574e+04 -1.26414e+05 3.13324e+04 -9.50821e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 -2.03837e+01 1.97606e-04 DD step 23435499 load imb.: force 19.5% Step Time Lambda 23435500 468710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07596e+03 1.22360e+04 2.17328e+01 4.83526e+01 -9.15185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49485e+04 -1.53863e+04 -1.26471e+05 3.12384e+04 -9.52328e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 -4.40116e+01 1.88549e-04 DD step 23435999 load imb.: force 19.9% Step Time Lambda 23436000 468720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19046e+03 1.22573e+04 1.78005e+01 6.86801e+01 -9.11709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54061e+04 -1.53144e+04 -1.26357e+05 3.13455e+04 -9.50117e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 1.01647e+02 1.95944e-04 DD step 23436499 load imb.: force 18.3% Step Time Lambda 23436500 468730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95290e+03 1.22990e+04 3.95230e+01 7.50406e+01 -9.15142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46226e+04 -1.51256e+04 -1.25896e+05 3.17475e+04 -9.41484e+04 Temperature Pressure (bar) Constr. rmsd 3.03681e+02 -1.78588e+01 1.88192e-04 DD step 23436999 load imb.: force 21.7% Step Time Lambda 23437000 468740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05911e+03 1.23079e+04 2.93191e+01 6.46451e+01 -9.10479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49908e+04 -1.53868e+04 -1.25965e+05 3.11995e+04 -9.47650e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 -8.23505e+00 2.08615e-04 DD step 23437499 load imb.: force 16.7% Step Time Lambda 23437500 468750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95712e+03 1.20560e+04 3.42167e+01 5.77792e+01 -9.17452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37174e+04 -1.50772e+04 -1.25435e+05 3.17741e+04 -9.36607e+04 Temperature Pressure (bar) Constr. rmsd 3.03934e+02 2.87180e+00 2.02635e-04 DD step 23437999 load imb.: force 20.3% Step Time Lambda 23438000 468760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93319e+03 1.23119e+04 2.65149e+01 8.45124e+01 -9.12412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49662e+04 -1.52720e+04 -1.26123e+05 3.18549e+04 -9.42684e+04 Temperature Pressure (bar) Constr. rmsd 3.04708e+02 1.91691e+01 1.91803e-04 DD step 23438499 load imb.: force 22.5% Step Time Lambda 23438500 468770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03612e+03 1.23265e+04 2.76889e+01 5.46153e+01 -9.13826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53432e+04 -1.53545e+04 -1.26635e+05 3.13783e+04 -9.52571e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 1.11503e+02 2.01317e-04 DD step 23438999 load imb.: force 16.6% Step Time Lambda 23439000 468780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05746e+03 1.21917e+04 4.98510e+01 4.96546e+01 -9.10727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48464e+04 -1.52040e+04 -1.25775e+05 3.10014e+04 -9.47731e+04 Temperature Pressure (bar) Constr. rmsd 2.96544e+02 4.22705e+00 1.95585e-04 DD step 23439499 load imb.: force 19.3% Step Time Lambda 23439500 468790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93417e+03 1.20178e+04 3.09070e+01 7.99117e+01 -9.10867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43352e+04 -1.51049e+04 -1.25464e+05 3.13558e+04 -9.41082e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 -3.55363e+01 1.87571e-04 DD step 23439999 load imb.: force 20.8% Step Time Lambda 23440000 468800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06867e+03 1.23362e+04 2.08603e+01 4.83511e+01 -9.12322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45512e+04 -1.51813e+04 -1.25491e+05 3.14836e+04 -9.40070e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 6.64242e+01 1.86676e-04 DD step 23440499 load imb.: force 21.1% Step Time Lambda 23440500 468810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95517e+03 1.21717e+04 3.99751e+01 5.26933e+01 -9.12266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53045e+04 -1.52804e+04 -1.26592e+05 3.15642e+04 -9.50278e+04 Temperature Pressure (bar) Constr. rmsd 3.01927e+02 4.58858e+00 2.02615e-04 DD step 23440999 load imb.: force 18.3% Step Time Lambda 23441000 468820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99041e+03 1.21330e+04 2.43931e+01 7.77153e+01 -9.14713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41045e+04 -1.51617e+04 -1.25512e+05 3.16300e+04 -9.38821e+04 Temperature Pressure (bar) Constr. rmsd 3.02556e+02 -7.91474e+01 2.01497e-04 DD step 23441499 load imb.: force 16.7% Step Time Lambda 23441500 468830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99080e+03 1.22250e+04 2.86263e+01 6.76174e+01 -9.09143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47121e+04 -1.52144e+04 -1.25529e+05 3.12469e+04 -9.42820e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 -1.77807e+01 2.01125e-04 DD step 23441999 load imb.: force 21.8% Step Time Lambda 23442000 468840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86078e+03 1.21740e+04 3.30024e+01 4.70783e+01 -9.09892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50169e+04 -1.52591e+04 -1.26150e+05 3.12538e+04 -9.48966e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 -2.64001e+01 1.96554e-04 DD step 23442499 load imb.: force 22.3% Step Time Lambda 23442500 468850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97060e+03 1.21607e+04 2.04344e+01 4.97484e+01 -9.14028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51913e+04 -1.52275e+04 -1.26620e+05 3.14517e+04 -9.51683e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 5.70620e+01 2.00804e-04 DD step 23442999 load imb.: force 18.5% Step Time Lambda 23443000 468860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30394e+03 1.22318e+04 3.89316e+01 5.23333e+01 -9.11734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49478e+04 -1.53181e+04 -1.25812e+05 3.12063e+04 -9.46060e+04 Temperature Pressure (bar) Constr. rmsd 2.98503e+02 6.76797e+01 1.89622e-04 DD step 23443499 load imb.: force 15.4% Step Time Lambda 23443500 468870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04634e+03 1.21013e+04 3.22566e+01 7.39666e+01 -9.07962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44225e+04 -1.52594e+04 -1.25224e+05 3.11751e+04 -9.40491e+04 Temperature Pressure (bar) Constr. rmsd 2.98205e+02 -6.21729e+01 1.94985e-04 DD step 23443999 load imb.: force 21.4% Step Time Lambda 23444000 468880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15134e+03 1.22152e+04 3.11051e+01 5.43124e+01 -9.13960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41274e+04 -1.51985e+04 -1.25270e+05 3.15209e+04 -9.37491e+04 Temperature Pressure (bar) Constr. rmsd 3.01512e+02 -5.35957e+01 1.91769e-04 DD step 23444499 load imb.: force 17.4% Step Time Lambda 23444500 468890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11582e+03 1.21043e+04 4.35640e+01 4.42315e+01 -9.08205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47134e+04 -1.52338e+04 -1.25460e+05 3.16568e+04 -9.38030e+04 Temperature Pressure (bar) Constr. rmsd 3.02813e+02 8.92804e+01 2.04663e-04 DD step 23444999 load imb.: force 17.8% Step Time Lambda 23445000 468900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13564e+03 1.21924e+04 2.88051e+01 8.05048e+01 -9.07701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50165e+04 -1.53398e+04 -1.25689e+05 3.10733e+04 -9.46158e+04 Temperature Pressure (bar) Constr. rmsd 2.97232e+02 6.53743e+01 2.00734e-04 Writing checkpoint, step 23445115 at Fri Nov 28 04:32:35 2014 DD step 23445499 load imb.: force 23.3% Step Time Lambda 23445500 468910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92043e+03 1.22761e+04 2.15158e+01 4.65860e+01 -9.09900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55002e+04 -1.52060e+04 -1.26432e+05 3.13736e+04 -9.50580e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 -3.34158e+01 1.94058e-04 DD step 23445999 load imb.: force 18.5% Step Time Lambda 23446000 468920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15610e+03 1.22767e+04 2.83953e+01 7.19351e+01 -9.13447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44707e+04 -1.53595e+04 -1.25642e+05 3.13872e+04 -9.42546e+04 Temperature Pressure (bar) Constr. rmsd 3.00234e+02 -5.54924e+01 1.97233e-04 DD step 23446499 load imb.: force 18.1% Step Time Lambda 23446500 468930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23337e+03 1.22072e+04 2.28437e+01 5.84871e+01 -9.13035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44322e+04 -1.53619e+04 -1.25576e+05 3.15753e+04 -9.40005e+04 Temperature Pressure (bar) Constr. rmsd 3.02033e+02 -2.18166e+01 1.97745e-04 DD step 23446999 load imb.: force 20.5% Step Time Lambda 23447000 468940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86064e+03 1.22319e+04 2.81053e+01 4.85645e+01 -9.03184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50754e+04 -1.51648e+04 -1.25389e+05 3.12691e+04 -9.41203e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 1.28904e+01 1.91675e-04 DD step 23447499 load imb.: force 17.6% Step Time Lambda 23447500 468950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95654e+03 1.23054e+04 2.66305e+01 6.73864e+01 -9.16059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45975e+04 -1.51735e+04 -1.26021e+05 3.16606e+04 -9.43603e+04 Temperature Pressure (bar) Constr. rmsd 3.02849e+02 -2.53372e+00 2.00129e-04 DD step 23447999 load imb.: force 18.8% Step Time Lambda 23448000 468960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10579e+03 1.18626e+04 4.32299e+01 5.34367e+01 -9.12729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31890e+04 -1.50173e+04 -1.24414e+05 3.15952e+04 -9.28188e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 5.31890e+00 1.84848e-04 DD step 23448499 load imb.: force 21.8% Step Time Lambda 23448500 468970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15977e+03 1.20677e+04 2.77539e+01 4.56184e+01 -9.14534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43910e+04 -1.51875e+04 -1.25731e+05 3.13918e+04 -9.43392e+04 Temperature Pressure (bar) Constr. rmsd 3.00278e+02 7.04250e+01 1.88280e-04 DD step 23448999 load imb.: force 17.4% Step Time Lambda 23449000 468980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91457e+03 1.23233e+04 3.55758e+01 4.94652e+01 -9.12678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54232e+04 -1.53022e+04 -1.26670e+05 3.13988e+04 -9.52715e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 -1.43925e+01 1.96650e-04 DD step 23449499 load imb.: force 19.1% Step Time Lambda 23449500 468990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09186e+03 1.22164e+04 3.14211e+01 5.52263e+01 -9.14886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44736e+04 -1.52614e+04 -1.25829e+05 3.08537e+04 -9.49750e+04 Temperature Pressure (bar) Constr. rmsd 2.95131e+02 -3.89695e+01 1.95382e-04 DD step 23449999 load imb.: force 17.9% Step Time Lambda 23450000 469000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09070e+03 1.22504e+04 4.53304e+01 4.84231e+01 -9.08384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48648e+04 -1.50841e+04 -1.25352e+05 3.09467e+04 -9.44057e+04 Temperature Pressure (bar) Constr. rmsd 2.96020e+02 -5.36718e+01 1.83106e-04 DD step 23450499 load imb.: force 20.1% Step Time Lambda 23450500 469010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94091e+03 1.22531e+04 3.42242e+01 3.81427e+01 -9.14106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48437e+04 -1.51964e+04 -1.26184e+05 3.19171e+04 -9.42673e+04 Temperature Pressure (bar) Constr. rmsd 3.05302e+02 -3.07897e+01 2.01411e-04 DD step 23450999 load imb.: force 17.9% Step Time Lambda 23451000 469020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14226e+03 1.23259e+04 2.56387e+01 4.00901e+01 -9.04389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57147e+04 -1.53104e+04 -1.25930e+05 3.13688e+04 -9.45612e+04 Temperature Pressure (bar) Constr. rmsd 3.00058e+02 7.85858e+01 1.88800e-04 DD step 23451499 load imb.: force 19.4% Step Time Lambda 23451500 469030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23744e+03 1.22569e+04 3.61408e+01 7.42510e+01 -9.15078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46763e+04 -1.53183e+04 -1.25898e+05 3.14745e+04 -9.44231e+04 Temperature Pressure (bar) Constr. rmsd 3.01069e+02 -6.47757e+01 1.99343e-04 DD step 23451999 load imb.: force 26.1% Step Time Lambda 23452000 469040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95427e+03 1.22992e+04 3.23026e+01 7.78127e+01 -9.11983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48334e+04 -1.51243e+04 -1.25792e+05 3.15350e+04 -9.42574e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 -2.91332e+01 2.07440e-04 DD step 23452499 load imb.: force 17.3% Step Time Lambda 23452500 469050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08065e+03 1.22384e+04 3.65996e+01 4.99161e+01 -9.09380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48766e+04 -1.52717e+04 -1.25681e+05 3.13295e+04 -9.43512e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 -3.49062e+01 2.04539e-04 DD step 23452999 load imb.: force 20.3% Step Time Lambda 23453000 469060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27061e+03 1.21616e+04 1.95122e+01 6.75340e+01 -9.13488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45535e+04 -1.52892e+04 -1.25672e+05 3.12276e+04 -9.44446e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 -3.58697e+01 1.92451e-04 DD step 23453499 load imb.: force 19.4% Step Time Lambda 23453500 469070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10360e+03 1.22491e+04 3.72357e+01 6.68505e+01 -9.15013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44812e+04 -1.50432e+04 -1.25569e+05 3.14266e+04 -9.41422e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 9.14493e+01 2.01855e-04 DD step 23453999 load imb.: force 18.0% Step Time Lambda 23454000 469080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18366e+03 1.25108e+04 4.63093e+01 4.32078e+01 -9.15896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51447e+04 -1.53636e+04 -1.26314e+05 3.10241e+04 -9.52898e+04 Temperature Pressure (bar) Constr. rmsd 2.96760e+02 -7.69205e+01 1.98255e-04 DD step 23454499 load imb.: force 20.2% Step Time Lambda 23454500 469090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17034e+03 1.23942e+04 3.26340e+01 4.63131e+01 -9.11713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48155e+04 -1.52996e+04 -1.25643e+05 3.11711e+04 -9.44718e+04 Temperature Pressure (bar) Constr. rmsd 2.98167e+02 -1.38741e+01 1.91385e-04 DD step 23454999 load imb.: force 18.7% Step Time Lambda 23455000 469100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05076e+03 1.23343e+04 3.58601e+01 8.52463e+01 -9.14785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50607e+04 -1.52602e+04 -1.26293e+05 3.17809e+04 -9.45123e+04 Temperature Pressure (bar) Constr. rmsd 3.03999e+02 -1.02418e+01 2.02168e-04 DD step 23455499 load imb.: force 20.5% Step Time Lambda 23455500 469110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30601e+03 1.21661e+04 2.84461e+01 8.59922e+01 -9.12836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46246e+04 -1.53701e+04 -1.25692e+05 3.13011e+04 -9.43906e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 -2.75987e+01 2.07442e-04 DD step 23455999 load imb.: force 21.0% Step Time Lambda 23456000 469120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93193e+03 1.21731e+04 2.81526e+01 8.56594e+01 -9.14333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47494e+04 -1.51310e+04 -1.26095e+05 3.09019e+04 -9.51929e+04 Temperature Pressure (bar) Constr. rmsd 2.95592e+02 -5.02999e+01 2.01264e-04 DD step 23456499 load imb.: force 18.1% Step Time Lambda 23456500 469130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12021e+03 1.21058e+04 3.63183e+01 7.79175e+01 -9.13290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42498e+04 -1.51728e+04 -1.25411e+05 3.12463e+04 -9.41650e+04 Temperature Pressure (bar) Constr. rmsd 2.98886e+02 2.40070e+01 1.89721e-04 DD step 23456999 load imb.: force 23.6% Step Time Lambda 23457000 469140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24628e+03 1.22633e+04 3.49933e+01 6.55980e+01 -9.12881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51566e+04 -1.54242e+04 -1.26259e+05 3.09382e+04 -9.53204e+04 Temperature Pressure (bar) Constr. rmsd 2.95939e+02 2.26618e+01 1.92666e-04 DD step 23457499 load imb.: force 18.9% Step Time Lambda 23457500 469150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19399e+03 1.22688e+04 3.00151e+01 4.29054e+01 -9.15720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48552e+04 -1.53949e+04 -1.26286e+05 3.10996e+04 -9.51868e+04 Temperature Pressure (bar) Constr. rmsd 2.97482e+02 4.91470e+01 2.03919e-04 DD step 23457999 load imb.: force 20.2% Step Time Lambda 23458000 469160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93008e+03 1.22310e+04 2.73500e+01 7.44056e+01 -9.16052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42502e+04 -1.51703e+04 -1.25763e+05 3.11729e+04 -9.45899e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 -2.91417e+01 1.95567e-04 DD step 23458499 load imb.: force 19.0% Step Time Lambda 23458500 469170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78858e+03 1.21189e+04 2.28049e+01 6.29868e+01 -9.17492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45053e+04 -1.51480e+04 -1.26409e+05 3.13632e+04 -9.50460e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 -7.70146e+00 2.09027e-04 DD step 23458999 load imb.: force 22.2% Step Time Lambda 23459000 469180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28328e+03 1.20513e+04 3.45683e+01 5.57703e+01 -9.14003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52633e+04 -1.52845e+04 -1.26523e+05 3.14208e+04 -9.51023e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 -2.38640e+01 2.04047e-04 DD step 23459499 load imb.: force 17.4% Step Time Lambda 23459500 469190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12934e+03 1.21567e+04 2.85120e+01 7.33339e+01 -9.13624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51393e+04 -1.53189e+04 -1.26433e+05 3.17107e+04 -9.47220e+04 Temperature Pressure (bar) Constr. rmsd 3.03328e+02 5.86953e+01 2.02565e-04 DD step 23459999 load imb.: force 19.4% Step Time Lambda 23460000 469200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05469e+03 1.19974e+04 2.30028e+01 7.33005e+01 -9.10306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44287e+04 -1.50583e+04 -1.25369e+05 3.10709e+04 -9.42983e+04 Temperature Pressure (bar) Constr. rmsd 2.97209e+02 5.20131e+01 2.02458e-04 DD step 23460499 load imb.: force 19.4% Step Time Lambda 23460500 469210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19144e+03 1.22680e+04 3.55921e+01 5.28888e+01 -9.16207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44162e+04 -1.52767e+04 -1.25766e+05 3.13479e+04 -9.44177e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 4.59725e+01 1.91930e-04 DD step 23460999 load imb.: force 19.3% Step Time Lambda 23461000 469220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01092e+03 1.22563e+04 3.15675e+01 5.53492e+01 -9.13914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50247e+04 -1.52812e+04 -1.26343e+05 3.14496e+04 -9.48935e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 4.88113e+00 1.98055e-04 DD step 23461499 load imb.: force 18.9% Step Time Lambda 23461500 469230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05067e+03 1.22527e+04 2.07201e+01 5.20806e+01 -9.08617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48445e+04 -1.53350e+04 -1.25665e+05 3.14483e+04 -9.42168e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 -2.70083e+01 1.93897e-04 DD step 23461999 load imb.: force 19.6% Step Time Lambda 23462000 469240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99126e+03 1.23763e+04 2.73877e+01 5.26042e+01 -9.18519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46351e+04 -1.53147e+04 -1.26354e+05 3.11994e+04 -9.51548e+04 Temperature Pressure (bar) Constr. rmsd 2.98437e+02 -1.29425e+02 1.88835e-04 DD step 23462499 load imb.: force 21.0% Step Time Lambda 23462500 469250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05791e+03 1.22088e+04 2.51254e+01 6.09141e+01 -9.13170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50269e+04 -1.52527e+04 -1.26244e+05 3.13048e+04 -9.49390e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 2.09782e+00 1.97531e-04 DD step 23462999 load imb.: force 19.7% Step Time Lambda 23463000 469260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03579e+03 1.24148e+04 2.18760e+01 6.00215e+01 -9.09099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52519e+04 -1.52844e+04 -1.25914e+05 3.17572e+04 -9.41565e+04 Temperature Pressure (bar) Constr. rmsd 3.03773e+02 1.65517e+02 1.97430e-04 DD step 23463499 load imb.: force 19.0% Step Time Lambda 23463500 469270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16559e+03 1.24548e+04 3.06086e+01 6.21121e+01 -9.10241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54771e+04 -1.54392e+04 -1.26227e+05 3.11232e+04 -9.51040e+04 Temperature Pressure (bar) Constr. rmsd 2.97709e+02 1.04774e+01 1.95791e-04 DD step 23463999 load imb.: force 18.7% Step Time Lambda 23464000 469280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03955e+03 1.22103e+04 2.62958e+01 4.63784e+01 -9.07047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43300e+04 -1.51589e+04 -1.24871e+05 3.15484e+04 -9.33226e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 1.18014e+02 1.97575e-04 DD step 23464499 load imb.: force 19.2% Step Time Lambda 23464500 469290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93201e+03 1.22035e+04 2.83582e+01 8.19260e+01 -9.11463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48673e+04 -1.51950e+04 -1.25963e+05 3.17947e+04 -9.41682e+04 Temperature Pressure (bar) Constr. rmsd 3.04132e+02 2.93380e+00 2.01641e-04 DD step 23464999 load imb.: force 19.6% Step Time Lambda 23465000 469300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95258e+03 1.20921e+04 4.08583e+01 7.42075e+01 -9.11848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50134e+04 -1.52883e+04 -1.26327e+05 3.12512e+04 -9.50755e+04 Temperature Pressure (bar) Constr. rmsd 2.98933e+02 8.03315e+01 2.04131e-04 DD step 23465499 load imb.: force 16.8% Step Time Lambda 23465500 469310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12097e+03 1.20474e+04 2.63546e+01 5.02700e+01 -9.12149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47683e+04 -1.51428e+04 -1.25881e+05 3.15254e+04 -9.43557e+04 Temperature Pressure (bar) Constr. rmsd 3.01555e+02 -2.16943e+01 1.95091e-04 DD step 23465999 load imb.: force 24.3% Step Time Lambda 23466000 469320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11296e+03 1.23723e+04 2.97834e+01 3.96165e+01 -9.12150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50875e+04 -1.52530e+04 -1.26001e+05 3.12764e+04 -9.47244e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 1.87491e+01 1.89367e-04 DD step 23466499 load imb.: force 24.6% Step Time Lambda 23466500 469330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18122e+03 1.22405e+04 2.56866e+01 4.14444e+01 -9.10575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52310e+04 -1.51117e+04 -1.25911e+05 3.15592e+04 -9.43521e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 2.60973e+01 1.97069e-04 DD step 23466999 load imb.: force 18.8% Step Time Lambda 23467000 469340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08033e+03 1.21596e+04 2.86340e+01 4.77703e+01 -9.12728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46437e+04 -1.51997e+04 -1.25800e+05 3.11798e+04 -9.46199e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 4.96106e+01 2.01377e-04 DD step 23467499 load imb.: force 20.1% Step Time Lambda 23467500 469350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85904e+03 1.20465e+04 2.47045e+01 7.67219e+01 -9.07009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39180e+04 -1.51236e+04 -1.24736e+05 3.08593e+04 -9.38763e+04 Temperature Pressure (bar) Constr. rmsd 2.95184e+02 4.41331e+00 1.84950e-04 DD step 23467999 load imb.: force 19.9% Step Time Lambda 23468000 469360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96641e+03 1.23219e+04 2.71953e+01 6.91085e+01 -9.10523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56676e+04 -1.53450e+04 -1.26680e+05 3.11518e+04 -9.55285e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 -3.80604e+01 1.93306e-04 DD step 23468499 load imb.: force 21.6% Step Time Lambda 23468500 469370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98615e+03 1.24251e+04 2.46580e+01 4.28589e+01 -9.05632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55533e+04 -1.54489e+04 -1.26087e+05 3.13436e+04 -9.47431e+04 Temperature Pressure (bar) Constr. rmsd 2.99817e+02 -4.67577e+01 1.96205e-04 DD step 23468999 load imb.: force 19.7% Step Time Lambda 23469000 469380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92760e+03 1.23455e+04 3.33957e+01 5.14044e+01 -9.13637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46513e+04 -1.53166e+04 -1.25974e+05 3.13832e+04 -9.45905e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 -3.39104e+01 2.07704e-04 DD step 23469499 load imb.: force 19.4% Step Time Lambda 23469500 469390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96290e+03 1.21380e+04 4.23034e+01 5.21179e+01 -9.13158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50073e+04 -1.51433e+04 -1.26271e+05 3.11582e+04 -9.51128e+04 Temperature Pressure (bar) Constr. rmsd 2.98044e+02 2.75950e+00 1.83906e-04 DD step 23469999 load imb.: force 18.4% Step Time Lambda 23470000 469400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96995e+03 1.22076e+04 4.60504e+01 6.24291e+01 -9.17987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43121e+04 -1.51757e+04 -1.26000e+05 3.12322e+04 -9.47682e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 -8.86853e+01 1.92373e-04 DD step 23470499 load imb.: force 21.3% Step Time Lambda 23470500 469410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26431e+03 1.21850e+04 3.49088e+01 4.14711e+01 -9.10561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51108e+04 -1.53447e+04 -1.25986e+05 3.11172e+04 -9.48686e+04 Temperature Pressure (bar) Constr. rmsd 2.97651e+02 -6.22840e+01 1.92769e-04 DD step 23470999 load imb.: force 22.0% Step Time Lambda 23471000 469420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90530e+03 1.21633e+04 3.11291e+01 6.28773e+01 -9.16307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43790e+04 -1.51077e+04 -1.25955e+05 3.15830e+04 -9.43718e+04 Temperature Pressure (bar) Constr. rmsd 3.02107e+02 -7.24215e+01 1.96778e-04 DD step 23471499 load imb.: force 18.3% Step Time Lambda 23471500 469430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08102e+03 1.22361e+04 4.19791e+01 5.67708e+01 -9.12203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42358e+04 -1.52346e+04 -1.25275e+05 3.13775e+04 -9.38973e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 -1.37451e+02 1.93566e-04 DD step 23471999 load imb.: force 18.9% Step Time Lambda 23472000 469440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06056e+03 1.23713e+04 2.69318e+01 6.35914e+01 -9.14188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42429e+04 -1.52835e+04 -1.25423e+05 3.13225e+04 -9.41002e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 -1.21702e+02 1.94233e-04 DD step 23472499 load imb.: force 20.1% Step Time Lambda 23472500 469450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15719e+03 1.24455e+04 1.11704e+01 6.37900e+01 -9.10646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48306e+04 -1.54848e+04 -1.25702e+05 3.16538e+04 -9.40485e+04 Temperature Pressure (bar) Constr. rmsd 3.02784e+02 1.30145e+01 2.04614e-04 DD step 23472999 load imb.: force 18.7% Step Time Lambda 23473000 469460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16910e+03 1.23501e+04 2.75324e+01 6.22502e+01 -9.17307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44233e+04 -1.54249e+04 -1.25970e+05 3.12608e+04 -9.47091e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 2.78258e+01 1.94288e-04 DD step 23473499 load imb.: force 17.9% Step Time Lambda 23473500 469470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23842e+03 1.21328e+04 3.48956e+01 5.69025e+01 -9.14038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43784e+04 -1.52030e+04 -1.25522e+05 3.09024e+04 -9.46198e+04 Temperature Pressure (bar) Constr. rmsd 2.95596e+02 -1.07279e+02 1.87673e-04 DD step 23473999 load imb.: force 18.8% Step Time Lambda 23474000 469480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91988e+03 1.22310e+04 3.01811e+01 5.18053e+01 -9.15591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46678e+04 -1.51442e+04 -1.26138e+05 3.12489e+04 -9.48894e+04 Temperature Pressure (bar) Constr. rmsd 2.98911e+02 7.16697e+00 1.99206e-04 DD step 23474499 load imb.: force 20.6% Step Time Lambda 23474500 469490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11602e+03 1.21478e+04 2.45729e+01 6.62659e+01 -9.15666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44859e+04 -1.52710e+04 -1.25969e+05 3.15211e+04 -9.44477e+04 Temperature Pressure (bar) Constr. rmsd 3.01515e+02 8.92548e+01 1.96778e-04 DD step 23474999 load imb.: force 27.2% Step Time Lambda 23475000 469500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95843e+03 1.19691e+04 2.28666e+01 6.85182e+01 -9.09462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48485e+04 -1.50704e+04 -1.25846e+05 3.14407e+04 -9.44054e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 5.86609e+01 1.96779e-04 DD step 23475499 load imb.: force 19.0% Step Time Lambda 23475500 469510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11578e+03 1.22309e+04 5.26140e+01 8.59515e+01 -9.08986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48383e+04 -1.52034e+04 -1.25455e+05 3.17277e+04 -9.37274e+04 Temperature Pressure (bar) Constr. rmsd 3.03491e+02 -5.80799e+00 2.09455e-04 DD step 23475999 load imb.: force 19.2% Step Time Lambda 23476000 469520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92711e+03 1.21543e+04 3.95768e+01 5.56896e+01 -9.06415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47637e+04 -1.51972e+04 -1.25426e+05 3.15851e+04 -9.38406e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 3.71367e+01 1.95558e-04 DD step 23476499 load imb.: force 18.5% Step Time Lambda 23476500 469530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10270e+03 1.25483e+04 3.20852e+01 4.18298e+01 -9.10653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49598e+04 -1.53640e+04 -1.25664e+05 3.15078e+04 -9.41564e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 -3.91272e+01 2.05077e-04 DD step 23476999 load imb.: force 20.9% Step Time Lambda 23477000 469540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97325e+03 1.21461e+04 2.74914e+01 6.44405e+01 -9.11051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45657e+04 -1.51304e+04 -1.25590e+05 3.13561e+04 -9.42338e+04 Temperature Pressure (bar) Constr. rmsd 2.99936e+02 3.76418e+01 1.95650e-04 DD step 23477499 load imb.: force 21.1% Step Time Lambda 23477500 469550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06146e+03 1.21379e+04 4.06757e+01 5.97619e+01 -9.13688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40669e+04 -1.50925e+04 -1.25228e+05 3.17856e+04 -9.34429e+04 Temperature Pressure (bar) Constr. rmsd 3.04044e+02 -8.00507e+01 2.08643e-04 DD step 23477999 load imb.: force 17.5% Step Time Lambda 23478000 469560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97161e+03 1.19869e+04 3.91226e+01 7.25028e+01 -9.14307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46952e+04 -1.52394e+04 -1.26295e+05 3.17201e+04 -9.45751e+04 Temperature Pressure (bar) Constr. rmsd 3.03418e+02 4.86306e+01 2.04769e-04 DD step 23478499 load imb.: force 18.6% Step Time Lambda 23478500 469570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01257e+03 1.22487e+04 5.41614e+01 9.34580e+01 -9.09935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48510e+04 -1.53372e+04 -1.25773e+05 3.13764e+04 -9.43964e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 2.60472e+00 1.86925e-04 DD step 23478999 load imb.: force 18.4% Step Time Lambda 23479000 469580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08120e+03 1.24164e+04 4.30251e+01 4.18058e+01 -9.13445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49223e+04 -1.54988e+04 -1.26183e+05 3.18461e+04 -9.43370e+04 Temperature Pressure (bar) Constr. rmsd 3.04624e+02 5.94517e+01 2.05424e-04 DD step 23479499 load imb.: force 19.2% Step Time Lambda 23479500 469590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87715e+03 1.21870e+04 4.05486e+01 7.08220e+01 -9.13855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50577e+04 -1.51574e+04 -1.26425e+05 3.17763e+04 -9.46488e+04 Temperature Pressure (bar) Constr. rmsd 3.03956e+02 8.14604e+01 1.94319e-04 DD step 23479999 load imb.: force 21.8% Step Time Lambda 23480000 469600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99811e+03 1.20860e+04 3.74108e+01 6.26268e+01 -9.15431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42189e+04 -1.51185e+04 -1.25696e+05 3.11139e+04 -9.45824e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 -1.26633e+02 1.96987e-04 DD step 23480499 load imb.: force 19.2% Step Time Lambda 23480500 469610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00604e+03 1.23539e+04 3.52085e+01 5.17819e+01 -9.07601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54195e+04 -1.52588e+04 -1.25992e+05 3.17523e+04 -9.42392e+04 Temperature Pressure (bar) Constr. rmsd 3.03726e+02 -4.58433e+01 2.11322e-04 DD step 23480999 load imb.: force 19.3% Step Time Lambda 23481000 469620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06009e+03 1.23091e+04 4.41428e+01 4.45481e+01 -9.09613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48629e+04 -1.52506e+04 -1.25617e+05 3.12102e+04 -9.44067e+04 Temperature Pressure (bar) Constr. rmsd 2.98541e+02 1.43864e+02 1.92821e-04 DD step 23481499 load imb.: force 22.4% Step Time Lambda 23481500 469630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20669e+03 1.22255e+04 4.07582e+01 7.14225e+01 -9.15668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47585e+04 -1.54117e+04 -1.26193e+05 3.14272e+04 -9.47656e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 -2.74505e+01 1.95118e-04 DD step 23481999 load imb.: force 22.0% Step Time Lambda 23482000 469640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14139e+03 1.24680e+04 4.58742e+01 4.84189e+01 -9.11034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48503e+04 -1.53675e+04 -1.25618e+05 3.12297e+04 -9.43878e+04 Temperature Pressure (bar) Constr. rmsd 2.98727e+02 -1.15453e+02 1.99737e-04 DD step 23482499 load imb.: force 22.4% Step Time Lambda 23482500 469650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04470e+03 1.22818e+04 4.09641e+01 5.69630e+01 -9.05083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53342e+04 -1.54105e+04 -1.25828e+05 3.16704e+04 -9.41581e+04 Temperature Pressure (bar) Constr. rmsd 3.02943e+02 -1.10267e+01 1.95739e-04 DD step 23482999 load imb.: force 19.6% Step Time Lambda 23483000 469660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21630e+03 1.21747e+04 3.90873e+01 5.61410e+01 -9.14932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52381e+04 -1.52424e+04 -1.26487e+05 3.12214e+04 -9.52661e+04 Temperature Pressure (bar) Constr. rmsd 2.98648e+02 3.32330e+01 1.99804e-04 DD step 23483499 load imb.: force 18.0% Step Time Lambda 23483500 469670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10674e+03 1.21450e+04 4.70209e+01 5.25627e+01 -9.11601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50107e+04 -1.51967e+04 -1.26016e+05 3.08646e+04 -9.51516e+04 Temperature Pressure (bar) Constr. rmsd 2.95235e+02 -2.34401e+01 1.74431e-04 DD step 23483999 load imb.: force 17.6% Step Time Lambda 23484000 469680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23179e+03 1.23656e+04 3.86488e+01 6.25762e+01 -9.17301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45755e+04 -1.52411e+04 -1.25848e+05 3.11945e+04 -9.46535e+04 Temperature Pressure (bar) Constr. rmsd 2.98390e+02 -2.84870e+01 1.99747e-04 DD step 23484499 load imb.: force 16.5% Step Time Lambda 23484500 469690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07551e+03 1.24414e+04 5.05388e+01 7.32140e+01 -9.10196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52163e+04 -1.53913e+04 -1.25987e+05 3.19974e+04 -9.39891e+04 Temperature Pressure (bar) Constr. rmsd 3.06071e+02 1.62191e+01 2.01240e-04 DD step 23484999 load imb.: force 18.7% Step Time Lambda 23485000 469700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88967e+03 1.22957e+04 4.17537e+01 6.50237e+01 -9.12134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44469e+04 -1.51116e+04 -1.25480e+05 3.12252e+04 -9.42546e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 -1.02488e+02 1.92444e-04 DD step 23485499 load imb.: force 19.6% Step Time Lambda 23485500 469710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86260e+03 1.23106e+04 2.79691e+01 5.57248e+01 -9.13649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46679e+04 -1.51659e+04 -1.25942e+05 3.17830e+04 -9.41588e+04 Temperature Pressure (bar) Constr. rmsd 3.04020e+02 -1.30291e+02 1.90377e-04 DD step 23485999 load imb.: force 21.4% Step Time Lambda 23486000 469720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02601e+03 1.25160e+04 3.14509e+01 8.79610e+01 -9.13826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53681e+04 -1.53063e+04 -1.26396e+05 3.14747e+04 -9.49209e+04 Temperature Pressure (bar) Constr. rmsd 3.01071e+02 4.52696e+01 1.94080e-04 DD step 23486499 load imb.: force 18.1% Step Time Lambda 23486500 469730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92682e+03 1.22206e+04 5.08893e+01 6.81560e+01 -9.07078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52946e+04 -1.50781e+04 -1.25814e+05 3.14645e+04 -9.43495e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 4.76217e+01 1.93490e-04 DD step 23486999 load imb.: force 23.2% Step Time Lambda 23487000 469740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90563e+03 1.20748e+04 5.62578e+01 8.35257e+01 -9.07524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46999e+04 -1.50769e+04 -1.25409e+05 3.20051e+04 -9.34039e+04 Temperature Pressure (bar) Constr. rmsd 3.06144e+02 1.00659e+02 2.07041e-04 DD step 23487499 load imb.: force 17.9% Step Time Lambda 23487500 469750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18438e+03 1.22928e+04 2.30297e+01 5.33502e+01 -9.11029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46445e+04 -1.52725e+04 -1.25466e+05 3.14077e+04 -9.40586e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 3.11818e+01 1.98080e-04 DD step 23487999 load imb.: force 22.5% Step Time Lambda 23488000 469760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17008e+03 1.22234e+04 4.78782e+01 5.38331e+01 -9.16411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45492e+04 -1.52268e+04 -1.25922e+05 3.16315e+04 -9.42904e+04 Temperature Pressure (bar) Constr. rmsd 3.02570e+02 3.74839e+01 2.03711e-04 DD step 23488499 load imb.: force 17.7% Step Time Lambda 23488500 469770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09968e+03 1.24558e+04 3.38376e+01 5.90084e+01 -9.08257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52988e+04 -1.53347e+04 -1.25811e+05 3.16429e+04 -9.41679e+04 Temperature Pressure (bar) Constr. rmsd 3.02680e+02 4.50568e+01 2.05408e-04 DD step 23488999 load imb.: force 22.4% Step Time Lambda 23489000 469780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09074e+03 1.21729e+04 2.97337e+01 5.59671e+01 -9.11347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54121e+04 -1.52111e+04 -1.26409e+05 3.14679e+04 -9.49407e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 1.28306e+02 2.01673e-04 DD step 23489499 load imb.: force 18.7% Step Time Lambda 23489500 469790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10394e+03 1.24175e+04 3.75392e+01 1.17636e+02 -9.08753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50327e+04 -1.54186e+04 -1.25650e+05 3.14365e+04 -9.42135e+04 Temperature Pressure (bar) Constr. rmsd 3.00705e+02 -3.02677e+01 1.93355e-04 DD step 23489999 load imb.: force 18.5% Step Time Lambda 23490000 469800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01983e+03 1.21436e+04 3.94185e+01 6.08474e+01 -9.16242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.53027e+04 -1.26462e+05 3.07942e+04 -9.56678e+04 Temperature Pressure (bar) Constr. rmsd 2.94562e+02 2.81443e+01 1.95722e-04 DD step 23490499 load imb.: force 20.2% Step Time Lambda 23490500 469810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25639e+03 1.20926e+04 2.92908e+01 6.34141e+01 -9.20221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43042e+04 -1.51992e+04 -1.26084e+05 3.15644e+04 -9.45195e+04 Temperature Pressure (bar) Constr. rmsd 3.01929e+02 -1.21637e+01 1.95598e-04 DD step 23490999 load imb.: force 19.0% Step Time Lambda 23491000 469820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16515e+03 1.23034e+04 3.76902e+01 4.35143e+01 -9.13082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45093e+04 -1.52802e+04 -1.25548e+05 3.09125e+04 -9.46354e+04 Temperature Pressure (bar) Constr. rmsd 2.95693e+02 -7.56791e+01 1.90641e-04 DD step 23491499 load imb.: force 20.6% Step Time Lambda 23491500 469830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90515e+03 1.22476e+04 3.21130e+01 5.81946e+01 -9.12714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47013e+04 -1.51328e+04 -1.25862e+05 3.13662e+04 -9.44962e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 -1.45934e+01 1.90460e-04 DD step 23491999 load imb.: force 22.3% Step Time Lambda 23492000 469840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81783e+03 1.21296e+04 2.33906e+01 6.41837e+01 -9.08307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47310e+04 -1.51965e+04 -1.25723e+05 3.12008e+04 -9.45224e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 -4.25843e+01 1.91400e-04 DD step 23492499 load imb.: force 20.3% Step Time Lambda 23492500 469850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95348e+03 1.21536e+04 2.68651e+01 7.02664e+01 -9.13917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47706e+04 -1.51045e+04 -1.26063e+05 3.10108e+04 -9.50518e+04 Temperature Pressure (bar) Constr. rmsd 2.96633e+02 -1.44565e+02 1.83935e-04 DD step 23492999 load imb.: force 17.9% Step Time Lambda 23493000 469860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07561e+03 1.22885e+04 1.82167e+01 6.25891e+01 -9.11547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51145e+04 -1.53127e+04 -1.26137e+05 3.12892e+04 -9.48479e+04 Temperature Pressure (bar) Constr. rmsd 2.99296e+02 1.04503e+02 1.91123e-04 DD step 23493499 load imb.: force 20.2% Step Time Lambda 23493500 469870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07129e+03 1.24525e+04 4.84983e+01 6.92494e+01 -9.12437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51318e+04 -1.53533e+04 -1.26087e+05 3.13776e+04 -9.47096e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 3.44256e+01 1.99399e-04 DD step 23493999 load imb.: force 19.0% Step Time Lambda 23494000 469880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12190e+03 1.23579e+04 3.62306e+01 6.36020e+01 -9.13118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54249e+04 -1.53168e+04 -1.26474e+05 3.07594e+04 -9.57143e+04 Temperature Pressure (bar) Constr. rmsd 2.94229e+02 -6.36897e+01 1.89106e-04 DD step 23494499 load imb.: force 20.1% Step Time Lambda 23494500 469890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07880e+03 1.23885e+04 1.74968e+01 6.14502e+01 -9.13343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49719e+04 -1.53303e+04 -1.26090e+05 3.15327e+04 -9.45576e+04 Temperature Pressure (bar) Constr. rmsd 3.01625e+02 -4.01728e+01 1.86857e-04 DD step 23494999 load imb.: force 19.7% Step Time Lambda 23495000 469900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07333e+03 1.24032e+04 3.80484e+01 6.36156e+01 -9.16698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49607e+04 -1.53559e+04 -1.26408e+05 3.14639e+04 -9.49444e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 8.99510e+01 1.95596e-04 DD step 23495499 load imb.: force 18.9% Step Time Lambda 23495500 469910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21549e+03 1.21062e+04 4.47619e+01 7.46222e+01 -9.16769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45932e+04 -1.52762e+04 -1.26105e+05 3.12406e+04 -9.48646e+04 Temperature Pressure (bar) Constr. rmsd 2.98832e+02 -3.00705e+01 1.86935e-04 DD step 23495999 load imb.: force 17.9% Step Time Lambda 23496000 469920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16184e+03 1.21220e+04 4.64853e+01 5.54875e+01 -9.12273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41241e+04 -1.53006e+04 -1.25266e+05 3.12418e+04 -9.40244e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 -6.06080e+01 1.95665e-04 DD step 23496499 load imb.: force 21.6% Step Time Lambda 23496500 469930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15664e+03 1.23517e+04 3.02204e+01 4.24376e+01 -9.13318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50295e+04 -1.53692e+04 -1.26150e+05 3.13172e+04 -9.48323e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 -4.23241e+01 1.95221e-04 DD step 23496999 load imb.: force 19.7% Step Time Lambda 23497000 469940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87879e+03 1.22939e+04 2.04531e+01 4.53816e+01 -9.12549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47943e+04 -1.52813e+04 -1.26092e+05 3.14513e+04 -9.46407e+04 Temperature Pressure (bar) Constr. rmsd 3.00847e+02 -1.73911e+01 1.91230e-04 DD step 23497499 load imb.: force 20.9% Step Time Lambda 23497500 469950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92491e+03 1.22345e+04 3.24320e+01 4.28808e+01 -9.10885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48058e+04 -1.52406e+04 -1.25900e+05 3.12354e+04 -9.46649e+04 Temperature Pressure (bar) Constr. rmsd 2.98782e+02 -6.66219e+01 1.97098e-04 DD step 23497999 load imb.: force 20.5% Step Time Lambda 23498000 469960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02451e+03 1.24603e+04 3.85565e+01 6.22075e+01 -9.12571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44633e+04 -1.51222e+04 -1.25257e+05 3.13608e+04 -9.38963e+04 Temperature Pressure (bar) Constr. rmsd 2.99981e+02 -3.63661e+01 1.77367e-04 DD step 23498499 load imb.: force 19.1% Step Time Lambda 23498500 469970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16156e+03 1.22402e+04 1.52523e+01 9.08931e+01 -9.06845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48109e+04 -1.51680e+04 -1.25155e+05 3.10950e+04 -9.40604e+04 Temperature Pressure (bar) Constr. rmsd 2.97439e+02 -5.16702e+01 1.84079e-04 DD step 23498999 load imb.: force 19.7% Step Time Lambda 23499000 469980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17280e+03 1.19569e+04 4.95974e+01 5.57634e+01 -9.17856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38105e+04 -1.50909e+04 -1.25452e+05 3.13586e+04 -9.40934e+04 Temperature Pressure (bar) Constr. rmsd 2.99960e+02 -7.17990e+01 1.91137e-04 DD step 23499499 load imb.: force 17.5% Step Time Lambda 23499500 469990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97293e+03 1.23251e+04 4.81196e+01 6.81630e+01 -9.12553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49675e+04 -1.53268e+04 -1.26135e+05 3.14570e+04 -9.46782e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 -7.15958e+00 2.01296e-04 DD step 23499999 load imb.: force 18.8% Step Time Lambda 23500000 470000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08653e+03 1.20448e+04 2.00794e+01 6.50145e+01 -9.12760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44031e+04 -1.52778e+04 -1.25740e+05 3.07371e+04 -9.50034e+04 Temperature Pressure (bar) Constr. rmsd 2.94016e+02 -8.67258e+01 1.91740e-04 DD step 23500499 load imb.: force 19.5% Step Time Lambda 23500500 470010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05452e+03 1.22760e+04 2.67862e+01 5.17133e+01 -9.12004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51780e+04 -1.53581e+04 -1.26327e+05 3.12112e+04 -9.51163e+04 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 -3.82351e+01 1.92854e-04 DD step 23500999 load imb.: force 19.8% Step Time Lambda 23501000 470020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09653e+03 1.23006e+04 3.10773e+01 5.87643e+01 -9.15180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52462e+04 -1.53779e+04 -1.26655e+05 3.12566e+04 -9.53985e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 4.49446e+01 1.98826e-04 DD step 23501499 load imb.: force 19.8% Step Time Lambda 23501500 470030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11381e+03 1.24479e+04 2.28623e+01 5.89478e+01 -9.14427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54504e+04 -1.53253e+04 -1.26575e+05 3.13417e+04 -9.52332e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 -9.49684e+01 2.02341e-04 DD step 23501999 load imb.: force 18.3% Step Time Lambda 23502000 470040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02778e+03 1.22286e+04 2.53941e+01 6.11021e+01 -9.09447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40065e+04 -1.51402e+04 -1.24749e+05 3.14747e+04 -9.32739e+04 Temperature Pressure (bar) Constr. rmsd 3.01071e+02 2.04161e+01 1.93584e-04 DD step 23502499 load imb.: force 18.8% Step Time Lambda 23502500 470050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03868e+03 1.20637e+04 2.00595e+01 6.69489e+01 -9.14105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46254e+04 -1.51218e+04 -1.25968e+05 3.18385e+04 -9.41298e+04 Temperature Pressure (bar) Constr. rmsd 3.04550e+02 -7.79028e+00 1.86039e-04 DD step 23502999 load imb.: force 16.7% Step Time Lambda 23503000 470060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82207e+03 1.22919e+04 3.55901e+01 7.41962e+01 -9.12139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52610e+04 -1.52036e+04 -1.26455e+05 3.15999e+04 -9.48548e+04 Temperature Pressure (bar) Constr. rmsd 3.02269e+02 -1.21908e+02 1.92832e-04 DD step 23503499 load imb.: force 20.9% Step Time Lambda 23503500 470070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11290e+03 1.22462e+04 2.90657e+01 8.45443e+01 -9.12169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48520e+04 -1.52202e+04 -1.25817e+05 3.12818e+04 -9.45348e+04 Temperature Pressure (bar) Constr. rmsd 2.99225e+02 4.00778e+01 2.04595e-04 DD step 23503999 load imb.: force 19.0% Step Time Lambda 23504000 470080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04095e+03 1.25146e+04 2.36621e+01 7.78299e+01 -9.08578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50925e+04 -1.54043e+04 -1.25698e+05 3.15485e+04 -9.41490e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 4.36648e+00 1.94976e-04 DD step 23504499 load imb.: force 19.6% Step Time Lambda 23504500 470090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96470e+03 1.22054e+04 2.63248e+01 6.19938e+01 -9.08984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42939e+04 -1.52531e+04 -1.25187e+05 3.10702e+04 -9.41168e+04 Temperature Pressure (bar) Constr. rmsd 2.97202e+02 3.34934e+00 2.02995e-04 DD step 23504999 load imb.: force 21.7% Step Time Lambda 23505000 470100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96986e+03 1.22220e+04 3.62587e+01 7.95850e+01 -9.13064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48014e+04 -1.52787e+04 -1.26079e+05 3.14618e+04 -9.46170e+04 Temperature Pressure (bar) Constr. rmsd 3.00947e+02 -3.16668e+01 1.93942e-04 DD step 23505499 load imb.: force 22.9% Step Time Lambda 23505500 470110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09910e+03 1.23858e+04 2.28532e+01 3.73813e+01 -9.12076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53556e+04 -1.53621e+04 -1.26380e+05 3.11628e+04 -9.52173e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 1.28200e+01 1.86634e-04 DD step 23505999 load imb.: force 17.4% Step Time Lambda 23506000 470120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03571e+03 1.22711e+04 3.17074e+01 5.35700e+01 -9.12825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55291e+04 -1.53007e+04 -1.26720e+05 3.12127e+04 -9.55076e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 1.07772e+02 1.94937e-04 DD step 23506499 load imb.: force 22.0% Step Time Lambda 23506500 470130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04256e+03 1.22924e+04 4.69321e+01 4.88330e+01 -9.09542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50522e+04 -1.53628e+04 -1.25938e+05 3.11368e+04 -9.48017e+04 Temperature Pressure (bar) Constr. rmsd 2.97838e+02 -3.77233e+00 1.90960e-04 DD step 23506999 load imb.: force 18.5% Step Time Lambda 23507000 470140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19907e+03 1.22949e+04 2.24954e+01 6.72475e+01 -9.13092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53923e+04 -1.52408e+04 -1.26359e+05 3.11631e+04 -9.51955e+04 Temperature Pressure (bar) Constr. rmsd 2.98091e+02 -5.14931e+01 2.04194e-04 DD step 23507499 load imb.: force 20.3% Step Time Lambda 23507500 470150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90139e+03 1.20775e+04 5.08464e+01 5.54683e+01 -9.06735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42936e+04 -1.50887e+04 -1.24971e+05 3.15059e+04 -9.34648e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 -1.67059e+01 1.91957e-04 DD step 23507999 load imb.: force 19.1% Step Time Lambda 23508000 470160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04140e+03 1.21602e+04 2.69186e+01 6.38300e+01 -9.10234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45641e+04 -1.52877e+04 -1.25583e+05 3.08792e+04 -9.47036e+04 Temperature Pressure (bar) Constr. rmsd 2.95375e+02 -5.03929e+01 1.74735e-04 DD step 23508499 load imb.: force 20.9% Step Time Lambda 23508500 470170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07711e+03 1.22299e+04 4.01820e+01 6.06933e+01 -9.07985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47120e+04 -1.52376e+04 -1.25340e+05 3.14538e+04 -9.38864e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 -4.44296e+01 2.04866e-04 DD step 23508999 load imb.: force 21.1% Step Time Lambda 23509000 470180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17222e+03 1.22801e+04 2.58299e+01 4.93904e+01 -9.14110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51328e+04 -1.52916e+04 -1.26308e+05 3.10296e+04 -9.52783e+04 Temperature Pressure (bar) Constr. rmsd 2.96813e+02 1.86103e+01 1.95953e-04 DD step 23509499 load imb.: force 16.5% Step Time Lambda 23509500 470190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11888e+03 1.24124e+04 4.48280e+01 5.60647e+01 -9.13745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48795e+04 -1.52668e+04 -1.25889e+05 3.14874e+04 -9.44012e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 7.12457e+01 1.98648e-04 DD step 23509999 load imb.: force 21.6% Step Time Lambda 23510000 470200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98791e+03 1.21154e+04 3.16235e+01 5.50056e+01 -9.09963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48852e+04 -1.50089e+04 -1.25700e+05 3.15112e+04 -9.41892e+04 Temperature Pressure (bar) Constr. rmsd 3.01420e+02 9.86855e+01 1.94241e-04 DD step 23510499 load imb.: force 21.9% Step Time Lambda 23510500 470210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25008e+03 1.22860e+04 1.31617e+01 5.62922e+01 -9.12224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52522e+04 -1.53078e+04 -1.26177e+05 3.15797e+04 -9.45971e+04 Temperature Pressure (bar) Constr. rmsd 3.02075e+02 1.13291e+02 1.88318e-04 DD step 23510999 load imb.: force 22.9% Step Time Lambda 23511000 470220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84804e+03 1.20505e+04 3.58328e+01 5.49192e+01 -9.15490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46239e+04 -1.51024e+04 -1.26286e+05 3.14779e+04 -9.48081e+04 Temperature Pressure (bar) Constr. rmsd 3.01102e+02 1.49677e+01 1.93410e-04 DD step 23511499 load imb.: force 16.0% Step Time Lambda 23511500 470230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06114e+03 1.21061e+04 2.93158e+01 5.98189e+01 -9.10682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52407e+04 -1.52314e+04 -1.26284e+05 3.10491e+04 -9.52349e+04 Temperature Pressure (bar) Constr. rmsd 2.97000e+02 1.31724e+02 1.87084e-04 DD step 23511999 load imb.: force 17.5% Step Time Lambda 23512000 470240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91527e+03 1.23758e+04 2.63187e+01 4.18315e+01 -9.02984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52575e+04 -1.52128e+04 -1.25410e+05 3.09678e+04 -9.44418e+04 Temperature Pressure (bar) Constr. rmsd 2.96222e+02 1.17507e+02 1.93557e-04 DD step 23512499 load imb.: force 20.5% Step Time Lambda 23512500 470250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19466e+03 1.23892e+04 4.25807e+01 5.32001e+01 -9.12260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48115e+04 -1.53822e+04 -1.25740e+05 3.14808e+04 -9.42594e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 -7.60627e+01 1.97590e-04 DD step 23512999 load imb.: force 19.8% Step Time Lambda 23513000 470260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18806e+03 1.22320e+04 2.15090e+01 4.56608e+01 -9.14153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46485e+04 -1.52391e+04 -1.25816e+05 3.11731e+04 -9.46425e+04 Temperature Pressure (bar) Constr. rmsd 2.98186e+02 7.22118e+01 1.89703e-04 DD step 23513499 load imb.: force 20.2% Step Time Lambda 23513500 470270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27501e+03 1.22948e+04 4.00227e+01 7.28325e+01 -9.12251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48099e+04 -1.52013e+04 -1.25554e+05 3.09820e+04 -9.45716e+04 Temperature Pressure (bar) Constr. rmsd 2.96358e+02 1.76714e+01 2.01975e-04 DD step 23513999 load imb.: force 18.2% Step Time Lambda 23514000 470280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13744e+03 1.21074e+04 2.44870e+01 6.38542e+01 -9.15907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43089e+04 -1.51012e+04 -1.25668e+05 3.09656e+04 -9.47021e+04 Temperature Pressure (bar) Constr. rmsd 2.96201e+02 -7.88151e+01 1.97900e-04 DD step 23514499 load imb.: force 17.8% Step Time Lambda 23514500 470290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06464e+03 1.23985e+04 2.57912e+01 5.00350e+01 -9.11788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53831e+04 -1.53150e+04 -1.26338e+05 3.16072e+04 -9.47308e+04 Temperature Pressure (bar) Constr. rmsd 3.02338e+02 -1.56838e+01 2.02675e-04 DD step 23514999 load imb.: force 20.6% Step Time Lambda 23515000 470300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14293e+03 1.23618e+04 1.79554e+01 7.47385e+01 -9.10709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48303e+04 -1.52386e+04 -1.25542e+05 3.14225e+04 -9.41198e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -1.27081e+01 1.96301e-04 DD step 23515499 load imb.: force 19.5% Step Time Lambda 23515500 470310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06359e+03 1.21917e+04 2.30180e+01 6.73756e+01 -9.10046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41983e+04 -1.51436e+04 -1.25001e+05 3.16567e+04 -9.33441e+04 Temperature Pressure (bar) Constr. rmsd 3.02812e+02 4.68379e+01 1.85693e-04 DD step 23515999 load imb.: force 19.7% Step Time Lambda 23516000 470320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96863e+03 1.23162e+04 2.56392e+01 8.89709e+01 -9.13628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50204e+04 -1.51961e+04 -1.26180e+05 3.11299e+04 -9.50499e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 2.85142e+00 1.90703e-04 DD step 23516499 load imb.: force 19.9% Step Time Lambda 23516500 470330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18512e+03 1.21231e+04 3.33225e+01 6.44718e+01 -9.09144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45255e+04 -1.53726e+04 -1.25406e+05 3.11841e+04 -9.42223e+04 Temperature Pressure (bar) Constr. rmsd 2.98291e+02 -4.20666e+01 1.96221e-04 DD step 23516999 load imb.: force 21.0% Step Time Lambda 23517000 470340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22568e+03 1.25042e+04 3.81231e+01 5.49358e+01 -9.04679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55850e+04 -1.53971e+04 -1.25627e+05 3.17341e+04 -9.38930e+04 Temperature Pressure (bar) Constr. rmsd 3.03552e+02 1.05654e+02 2.01784e-04 DD step 23517499 load imb.: force 18.2% Step Time Lambda 23517500 470350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07583e+03 1.22696e+04 2.09899e+01 5.97067e+01 -9.07689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50981e+04 -1.52252e+04 -1.25666e+05 3.13553e+04 -9.43107e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 5.96752e+01 1.98140e-04 DD step 23517999 load imb.: force 17.5% Step Time Lambda 23518000 470360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00267e+03 1.23243e+04 2.61153e+01 5.34588e+01 -9.15733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48498e+04 -1.51844e+04 -1.26201e+05 3.08488e+04 -9.53522e+04 Temperature Pressure (bar) Constr. rmsd 2.95084e+02 -1.22370e+01 1.92833e-04 DD step 23518499 load imb.: force 22.4% Step Time Lambda 23518500 470370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10650e+03 1.21058e+04 4.42296e+01 5.70332e+01 -9.10119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49958e+04 -1.52728e+04 -1.25967e+05 3.11012e+04 -9.48657e+04 Temperature Pressure (bar) Constr. rmsd 2.97498e+02 -7.27787e+01 1.88223e-04 DD step 23518999 load imb.: force 20.3% Step Time Lambda 23519000 470380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96416e+03 1.23538e+04 4.00005e+01 6.75646e+01 -9.16815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43225e+04 -1.53291e+04 -1.25908e+05 3.15129e+04 -9.43946e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 -1.02830e+01 2.13711e-04 DD step 23519499 load imb.: force 17.0% Step Time Lambda 23519500 470390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01482e+03 1.23455e+04 3.15812e+01 7.16947e+01 -9.15852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46963e+04 -1.52262e+04 -1.26044e+05 3.15250e+04 -9.45191e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 3.71675e+01 2.01864e-04 DD step 23519999 load imb.: force 23.9% Step Time Lambda 23520000 470400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13770e+03 1.24490e+04 4.00313e+01 6.25161e+01 -9.12989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43883e+04 -1.54220e+04 -1.25420e+05 3.12662e+04 -9.41537e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 3.69660e+01 1.98106e-04 DD step 23520499 load imb.: force 20.4% Step Time Lambda 23520500 470410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16508e+03 1.25619e+04 5.32690e+01 4.00756e+01 -9.09244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52860e+04 -1.55083e+04 -1.25898e+05 3.17936e+04 -9.41048e+04 Temperature Pressure (bar) Constr. rmsd 3.04121e+02 4.17759e-01 1.98831e-04 DD step 23520999 load imb.: force 20.1% Step Time Lambda 23521000 470420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03873e+03 1.22602e+04 4.69290e+01 5.90839e+01 -9.13200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43961e+04 -1.51736e+04 -1.25485e+05 3.10372e+04 -9.44476e+04 Temperature Pressure (bar) Constr. rmsd 2.96886e+02 -3.81738e+01 1.98508e-04 DD step 23521499 load imb.: force 21.7% Step Time Lambda 23521500 470430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13900e+03 1.21842e+04 5.42917e+01 6.68538e+01 -9.15956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41164e+04 -1.52151e+04 -1.25483e+05 3.13593e+04 -9.41234e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 -5.47245e+01 1.92525e-04 DD step 23521999 load imb.: force 17.4% Step Time Lambda 23522000 470440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02338e+03 1.23702e+04 3.33529e+01 6.15498e+01 -9.10549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44053e+04 -1.51934e+04 -1.25165e+05 3.09920e+04 -9.41732e+04 Temperature Pressure (bar) Constr. rmsd 2.96453e+02 -2.94935e+01 2.05512e-04 DD step 23522499 load imb.: force 18.8% Step Time Lambda 23522500 470450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19802e+03 1.24256e+04 4.64102e+01 3.32681e+01 -9.07140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49895e+04 -1.53331e+04 -1.25333e+05 3.14125e+04 -9.39207e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 -8.02212e+00 2.01306e-04 DD step 23522999 load imb.: force 18.3% Step Time Lambda 23523000 470460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20763e+03 1.23997e+04 2.83932e+01 7.72831e+01 -9.07150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46568e+04 -1.54126e+04 -1.25071e+05 3.09663e+04 -9.41050e+04 Temperature Pressure (bar) Constr. rmsd 2.96208e+02 2.38147e+01 2.05978e-04 DD step 23523499 load imb.: force 20.6% Step Time Lambda 23523500 470470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99095e+03 1.24172e+04 2.66872e+01 3.37938e+01 -9.16325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50730e+04 -1.53281e+04 -1.26565e+05 3.14053e+04 -9.51597e+04 Temperature Pressure (bar) Constr. rmsd 3.00407e+02 4.98187e+01 2.01745e-04 DD step 23523999 load imb.: force 19.9% Step Time Lambda 23524000 470480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29516e+03 1.23574e+04 3.94347e+01 6.49861e+01 -9.08955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44581e+04 -1.54096e+04 -1.25006e+05 3.11690e+04 -9.38372e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 -8.83202e+00 1.96326e-04 DD step 23524499 load imb.: force 19.8% Step Time Lambda 23524500 470490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91140e+03 1.21040e+04 3.10759e+01 5.22098e+01 -9.11980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44735e+04 -1.50945e+04 -1.25667e+05 3.17201e+04 -9.39472e+04 Temperature Pressure (bar) Constr. rmsd 3.03418e+02 9.31866e+01 1.95952e-04 DD step 23524999 load imb.: force 18.0% Step Time Lambda 23525000 470500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07054e+03 1.22585e+04 2.83790e+01 6.45363e+01 -9.13977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37685e+04 -1.52055e+04 -1.24950e+05 3.15111e+04 -9.34385e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 -9.57807e+01 1.92723e-04 DD step 23525499 load imb.: force 19.3% Step Time Lambda 23525500 470510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00174e+03 1.22825e+04 2.70581e+01 5.77333e+01 -9.11875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43103e+04 -1.51668e+04 -1.25296e+05 3.19230e+04 -9.33726e+04 Temperature Pressure (bar) Constr. rmsd 3.05359e+02 1.12279e+02 2.05052e-04 DD step 23525999 load imb.: force 19.4% Step Time Lambda 23526000 470520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23462e+03 1.21684e+04 4.44514e+01 4.36763e+01 -9.09293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48887e+04 -1.53408e+04 -1.25668e+05 3.14623e+04 -9.42054e+04 Temperature Pressure (bar) Constr. rmsd 3.00952e+02 3.84469e+01 1.95364e-04 DD step 23526499 load imb.: force 21.0% Step Time Lambda 23526500 470530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19388e+03 1.24107e+04 2.58814e+01 5.45340e+01 -9.13454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53924e+04 -1.53768e+04 -1.26430e+05 3.14156e+04 -9.50141e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 3.69874e+01 1.95421e-04 DD step 23526999 load imb.: force 20.2% Step Time Lambda 23527000 470540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25694e+03 1.23358e+04 4.23588e+01 5.76160e+01 -9.04389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52732e+04 -1.54151e+04 -1.25434e+05 3.12300e+04 -9.42044e+04 Temperature Pressure (bar) Constr. rmsd 2.98731e+02 -6.83227e+01 1.91157e-04 DD step 23527499 load imb.: force 21.1% Step Time Lambda 23527500 470550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13095e+03 1.22747e+04 2.60123e+01 6.31353e+01 -9.06217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52699e+04 -1.53440e+04 -1.25741e+05 3.12707e+04 -9.44701e+04 Temperature Pressure (bar) Constr. rmsd 2.99120e+02 -9.72277e+01 2.03039e-04 DD step 23527999 load imb.: force 18.6% Step Time Lambda 23528000 470560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05022e+03 1.21865e+04 4.81277e+01 5.75724e+01 -9.09953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42803e+04 -1.51799e+04 -1.25113e+05 3.11611e+04 -9.39519e+04 Temperature Pressure (bar) Constr. rmsd 2.98072e+02 2.30863e+01 1.94612e-04 DD step 23528499 load imb.: force 17.6% Step Time Lambda 23528500 470570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06857e+03 1.21839e+04 4.11039e+01 4.83289e+01 -9.03709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46904e+04 -1.52456e+04 -1.24965e+05 3.14481e+04 -9.35170e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 -5.66164e+01 1.96101e-04 DD step 23528999 load imb.: force 22.7% Step Time Lambda 23529000 470580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01331e+03 1.23455e+04 3.39589e+01 4.58126e+01 -9.05242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51903e+04 -1.53395e+04 -1.25615e+05 3.16278e+04 -9.39876e+04 Temperature Pressure (bar) Constr. rmsd 3.02535e+02 -5.57330e+01 1.95378e-04 DD step 23529499 load imb.: force 18.4% Step Time Lambda 23529500 470590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18948e+03 1.22742e+04 4.28475e+01 4.95737e+01 -9.14676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49380e+04 -1.53759e+04 -1.26225e+05 3.15461e+04 -9.46793e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 -5.15178e+01 1.99621e-04 DD step 23529999 load imb.: force 19.3% Step Time Lambda 23530000 470600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12805e+03 1.23409e+04 4.29686e+01 5.91178e+01 -9.11356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55658e+04 -1.54603e+04 -1.26591e+05 3.15214e+04 -9.50693e+04 Temperature Pressure (bar) Constr. rmsd 3.01518e+02 -2.61510e+01 1.84240e-04 DD step 23530499 load imb.: force 16.4% Step Time Lambda 23530500 470610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00593e+03 1.22606e+04 3.41954e+01 3.68977e+01 -9.11834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49131e+04 -1.51905e+04 -1.25949e+05 3.12902e+04 -9.46592e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 4.60455e+01 1.86505e-04 DD step 23530999 load imb.: force 17.9% Step Time Lambda 23531000 470620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84794e+03 1.21214e+04 3.55841e+01 5.64210e+01 -9.10086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45931e+04 -1.52078e+04 -1.25748e+05 3.14481e+04 -9.43000e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 -3.60352e+01 1.88929e-04 DD step 23531499 load imb.: force 20.0% Step Time Lambda 23531500 470630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83758e+03 1.21184e+04 2.50949e+01 4.69026e+01 -9.11334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48397e+04 -1.51918e+04 -1.26137e+05 3.13476e+04 -9.47893e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 -1.16411e+01 1.95447e-04 DD step 23531999 load imb.: force 20.6% Step Time Lambda 23532000 470640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07824e+03 1.21843e+04 6.29922e+01 7.71098e+01 -9.12587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49785e+04 -1.52970e+04 -1.26132e+05 3.12331e+04 -9.48984e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 -8.75257e-01 1.88829e-04 DD step 23532499 load imb.: force 18.5% Step Time Lambda 23532500 470650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17605e+03 1.22472e+04 3.23856e+01 4.87096e+01 -9.18417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47223e+04 -1.53304e+04 -1.26390e+05 3.11784e+04 -9.52117e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 -3.55632e+01 1.99170e-04 DD step 23532999 load imb.: force 18.6% Step Time Lambda 23533000 470660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02615e+03 1.22243e+04 4.39411e+01 4.83276e+01 -9.16647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43749e+04 -1.52465e+04 -1.25943e+05 3.15435e+04 -9.43999e+04 Temperature Pressure (bar) Constr. rmsd 3.01729e+02 -7.08075e+01 1.88913e-04 DD step 23533499 load imb.: force 21.1% Step Time Lambda 23533500 470670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11168e+03 1.22873e+04 3.36409e+01 5.44812e+01 -9.12072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48780e+04 -1.52550e+04 -1.25853e+05 3.15298e+04 -9.43232e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 -8.52416e+01 2.00918e-04 DD step 23533999 load imb.: force 19.6% Step Time Lambda 23534000 470680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17753e+03 1.23289e+04 3.74431e+01 8.65708e+01 -9.10140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48594e+04 -1.53729e+04 -1.25616e+05 3.14398e+04 -9.41761e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 -4.87144e-01 1.92609e-04 DD step 23534499 load imb.: force 17.6% Step Time Lambda 23534500 470690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28519e+03 1.21978e+04 5.39549e+01 8.09651e+01 -9.06958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50224e+04 -1.53849e+04 -1.25485e+05 3.14950e+04 -9.39901e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 2.76394e+01 1.83205e-04 DD step 23534999 load imb.: force 20.5% Step Time Lambda 23535000 470700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11131e+03 1.23155e+04 2.67383e+01 7.69047e+01 -9.09495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47141e+04 -1.52506e+04 -1.25384e+05 3.14491e+04 -9.39347e+04 Temperature Pressure (bar) Constr. rmsd 3.00826e+02 -7.97200e+01 1.82837e-04 DD step 23535499 load imb.: force 16.8% Step Time Lambda 23535500 470710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09814e+03 1.21558e+04 4.67181e+01 6.19005e+01 -9.11945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44280e+04 -1.52325e+04 -1.25492e+05 3.13395e+04 -9.41529e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 -9.03526e+00 2.07776e-04 DD step 23535999 load imb.: force 18.0% Step Time Lambda 23536000 470720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93271e+03 1.24476e+04 1.78274e+01 5.54613e+01 -9.15073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51150e+04 -1.52702e+04 -1.26439e+05 3.17880e+04 -9.46509e+04 Temperature Pressure (bar) Constr. rmsd 3.04067e+02 1.64119e+00 1.97421e-04 DD step 23536499 load imb.: force 20.2% Step Time Lambda 23536500 470730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19949e+03 1.21528e+04 4.74748e+01 7.90627e+01 -9.06121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47430e+04 -1.52679e+04 -1.25144e+05 3.09818e+04 -9.41623e+04 Temperature Pressure (bar) Constr. rmsd 2.96356e+02 1.05612e+02 1.86092e-04 DD step 23536999 load imb.: force 18.9% Step Time Lambda 23537000 470740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08776e+03 1.21255e+04 4.44050e+01 4.48340e+01 -9.09418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43715e+04 -1.52031e+04 -1.25214e+05 3.09129e+04 -9.43010e+04 Temperature Pressure (bar) Constr. rmsd 2.95697e+02 4.12288e+01 1.95344e-04 DD step 23537499 load imb.: force 20.0% Step Time Lambda 23537500 470750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16038e+03 1.22227e+04 4.21710e+01 7.23130e+01 -9.15078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45586e+04 -1.52364e+04 -1.25805e+05 3.14587e+04 -9.43465e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 -2.23291e+01 1.98322e-04 DD step 23537999 load imb.: force 17.9% Step Time Lambda 23538000 470760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26825e+03 1.23577e+04 2.61214e+01 5.55584e+01 -9.13441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44360e+04 -1.51990e+04 -1.25271e+05 3.12063e+04 -9.40652e+04 Temperature Pressure (bar) Constr. rmsd 2.98503e+02 -1.06371e+01 1.99236e-04 DD step 23538499 load imb.: force 18.8% Step Time Lambda 23538500 470770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19147e+03 1.23299e+04 3.86629e+01 6.42697e+01 -9.11089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44063e+04 -1.53823e+04 -1.25273e+05 3.12986e+04 -9.39746e+04 Temperature Pressure (bar) Constr. rmsd 2.99387e+02 -7.54444e+01 1.90501e-04 DD step 23538999 load imb.: force 18.0% Step Time Lambda 23539000 470780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14803e+03 1.20302e+04 3.48023e+01 5.37195e+01 -9.10969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45102e+04 -1.51988e+04 -1.25539e+05 3.10751e+04 -9.44640e+04 Temperature Pressure (bar) Constr. rmsd 2.97249e+02 -8.69562e+01 1.83003e-04 DD step 23539499 load imb.: force 17.9% Step Time Lambda 23539500 470790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11708e+03 1.23399e+04 3.63203e+01 5.87679e+01 -9.07237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51079e+04 -1.52260e+04 -1.25506e+05 3.16724e+04 -9.38332e+04 Temperature Pressure (bar) Constr. rmsd 3.02962e+02 1.30849e+02 1.98839e-04 DD step 23539999 load imb.: force 20.0% Step Time Lambda 23540000 470800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12733e+03 1.21955e+04 2.02118e+01 4.99354e+01 -9.07395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38859e+04 -1.51766e+04 -1.24409e+05 3.10763e+04 -9.33327e+04 Temperature Pressure (bar) Constr. rmsd 2.97260e+02 9.21940e+00 1.97865e-04 DD step 23540499 load imb.: force 15.7% Step Time Lambda 23540500 470810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11890e+03 1.22896e+04 2.61633e+01 5.31282e+01 -9.17561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45598e+04 -1.52247e+04 -1.26053e+05 3.14011e+04 -9.46517e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 -2.39398e+01 1.85445e-04 DD step 23540999 load imb.: force 24.5% Step Time Lambda 23541000 470820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22996e+03 1.23421e+04 3.44929e+01 5.88670e+01 -9.11429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49486e+04 -1.52816e+04 -1.25708e+05 3.14558e+04 -9.42518e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 -8.90725e+00 1.98840e-04 DD step 23541499 load imb.: force 19.6% Step Time Lambda 23541500 470830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29031e+03 1.22104e+04 2.24679e+01 5.45697e+01 -9.10519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47265e+04 -1.52997e+04 -1.25500e+05 3.13159e+04 -9.41845e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 -8.93323e+01 1.96121e-04 DD step 23541999 load imb.: force 23.0% Step Time Lambda 23542000 470840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97470e+03 1.23573e+04 3.51544e+01 6.93478e+01 -9.11399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53906e+04 -1.52173e+04 -1.26311e+05 3.10331e+04 -9.52783e+04 Temperature Pressure (bar) Constr. rmsd 2.96847e+02 3.71569e+01 1.85190e-04 DD step 23542499 load imb.: force 19.7% Step Time Lambda 23542500 470850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00801e+03 1.25062e+04 2.11963e+01 6.20986e+01 -9.13308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49505e+04 -1.52664e+04 -1.25950e+05 3.09562e+04 -9.49938e+04 Temperature Pressure (bar) Constr. rmsd 2.96111e+02 5.66435e+01 1.94346e-04 DD step 23542999 load imb.: force 19.8% Step Time Lambda 23543000 470860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90175e+03 1.21283e+04 2.87128e+01 7.04298e+01 -9.12862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43056e+04 -1.51609e+04 -1.25624e+05 3.15867e+04 -9.40368e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 -7.06127e+01 1.86752e-04 DD step 23543499 load imb.: force 20.6% Step Time Lambda 23543500 470870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22112e+03 1.23563e+04 3.15822e+01 7.81316e+01 -9.04608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56002e+04 -1.54209e+04 -1.25795e+05 3.16737e+04 -9.41211e+04 Temperature Pressure (bar) Constr. rmsd 3.02975e+02 9.26369e+01 2.04911e-04 DD step 23543999 load imb.: force 20.6% Step Time Lambda 23544000 470880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16813e+03 1.22825e+04 4.17734e+01 6.67255e+01 -9.13247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49836e+04 -1.53855e+04 -1.26135e+05 3.16919e+04 -9.44428e+04 Temperature Pressure (bar) Constr. rmsd 3.03148e+02 -5.31580e+00 2.02231e-04 DD step 23544499 load imb.: force 21.8% Step Time Lambda 23544500 470890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31331e+03 1.23199e+04 4.89823e+01 5.45166e+01 -9.09654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45850e+04 -1.53409e+04 -1.25155e+05 3.10040e+04 -9.41507e+04 Temperature Pressure (bar) Constr. rmsd 2.96568e+02 -8.26548e+01 1.97458e-04 DD step 23544999 load imb.: force 19.7% Step Time Lambda 23545000 470900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02146e+03 1.22597e+04 3.82074e+01 8.07890e+01 -9.11499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51181e+04 -1.52153e+04 -1.26083e+05 3.16064e+04 -9.44766e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 4.97641e+01 1.91970e-04 DD step 23545499 load imb.: force 21.0% Step Time Lambda 23545500 470910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03350e+03 1.20982e+04 2.71313e+01 6.17116e+01 -9.09628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48249e+04 -1.51518e+04 -1.25719e+05 3.16654e+04 -9.40535e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 -4.01916e+00 2.01898e-04 DD step 23545999 load imb.: force 18.7% Step Time Lambda 23546000 470920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19530e+03 1.20592e+04 2.08899e+01 5.80743e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41103e+04 -1.52876e+04 -1.25164e+05 3.09273e+04 -9.42364e+04 Temperature Pressure (bar) Constr. rmsd 2.95835e+02 -1.06937e+02 2.01400e-04 DD step 23546499 load imb.: force 21.7% Step Time Lambda 23546500 470930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00930e+03 1.22541e+04 2.41126e+01 7.65231e+01 -9.13754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50038e+04 -1.52718e+04 -1.26287e+05 3.09335e+04 -9.53535e+04 Temperature Pressure (bar) Constr. rmsd 2.95894e+02 -3.77964e+00 1.89732e-04 DD step 23546999 load imb.: force 19.0% Step Time Lambda 23547000 470940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12701e+03 1.22883e+04 2.28287e+01 7.41348e+01 -9.20509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50806e+04 -1.53868e+04 -1.27006e+05 3.12608e+04 -9.57453e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 1.34869e+01 1.97841e-04 DD step 23547499 load imb.: force 22.1% Step Time Lambda 23547500 470950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12457e+03 1.21330e+04 3.01032e+01 5.46888e+01 -9.11186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48678e+04 -1.52366e+04 -1.25881e+05 3.15064e+04 -9.43744e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 6.70944e+01 1.95411e-04 DD step 23547999 load imb.: force 20.3% Step Time Lambda 23548000 470960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19870e+03 1.23109e+04 2.85412e+01 5.06044e+01 -9.17416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48646e+04 -1.53763e+04 -1.26394e+05 3.14489e+04 -9.49448e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 2.12033e+01 1.92563e-04 DD step 23548499 load imb.: force 18.7% Step Time Lambda 23548500 470970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94820e+03 1.21801e+04 2.24866e+01 7.70895e+01 -9.11026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45189e+04 -1.50771e+04 -1.25471e+05 3.17698e+04 -9.37010e+04 Temperature Pressure (bar) Constr. rmsd 3.03893e+02 -3.01791e+01 1.95267e-04 DD step 23548999 load imb.: force 21.6% Step Time Lambda 23549000 470980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02919e+03 1.22231e+04 3.56019e+01 4.73514e+01 -9.16446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44340e+04 -1.51487e+04 -1.25892e+05 3.18587e+04 -9.40334e+04 Temperature Pressure (bar) Constr. rmsd 3.04744e+02 -2.97457e+01 2.05885e-04 DD step 23549499 load imb.: force 19.6% Step Time Lambda 23549500 470990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19766e+03 1.23255e+04 4.71277e+01 6.72791e+01 -9.13483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50778e+04 -1.52689e+04 -1.26057e+05 3.16102e+04 -9.44472e+04 Temperature Pressure (bar) Constr. rmsd 3.02367e+02 3.01124e+00 1.99332e-04 DD step 23549999 load imb.: force 19.8% Step Time Lambda 23550000 471000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05231e+03 1.23408e+04 3.60546e+01 4.88647e+01 -9.12864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46964e+04 -1.54121e+04 -1.25917e+05 3.10179e+04 -9.48991e+04 Temperature Pressure (bar) Constr. rmsd 2.96701e+02 -4.54950e+01 1.94723e-04 DD step 23550499 load imb.: force 19.7% Step Time Lambda 23550500 471010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07486e+03 1.22924e+04 3.96948e+01 6.31060e+01 -9.09989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44011e+04 -1.52922e+04 -1.25222e+05 3.10282e+04 -9.41940e+04 Temperature Pressure (bar) Constr. rmsd 2.96800e+02 -6.78957e+01 1.90078e-04 DD step 23550999 load imb.: force 20.2% Step Time Lambda 23551000 471020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23179e+03 1.22748e+04 3.33522e+01 7.28972e+01 -9.14407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49696e+04 -1.52190e+04 -1.26016e+05 3.10509e+04 -9.49656e+04 Temperature Pressure (bar) Constr. rmsd 2.97017e+02 -7.66768e+01 1.91551e-04 DD step 23551499 load imb.: force 18.7% Step Time Lambda 23551500 471030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02846e+03 1.20793e+04 2.40860e+01 6.73438e+01 -9.08992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40212e+04 -1.51000e+04 -1.24821e+05 3.14190e+04 -9.34022e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 4.88040e+00 2.05153e-04 DD step 23551999 load imb.: force 19.0% Step Time Lambda 23552000 471040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15693e+03 1.22375e+04 2.97942e+01 4.73620e+01 -9.08858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47709e+04 -1.54638e+04 -1.25649e+05 3.16040e+04 -9.40448e+04 Temperature Pressure (bar) Constr. rmsd 3.02308e+02 -9.11455e+01 1.95722e-04 DD step 23552499 load imb.: force 19.6% Step Time Lambda 23552500 471050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02384e+03 1.23784e+04 4.30349e+01 6.09796e+01 -9.12235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45177e+04 -1.52899e+04 -1.25525e+05 3.12268e+04 -9.42980e+04 Temperature Pressure (bar) Constr. rmsd 2.98700e+02 -2.37250e+01 1.97784e-04 DD step 23552999 load imb.: force 21.6% Step Time Lambda 23553000 471060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19957e+03 1.20653e+04 2.82884e+01 5.10525e+01 -9.11100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47450e+04 -1.52461e+04 -1.25757e+05 3.11953e+04 -9.45616e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 2.68298e+01 1.83704e-04 DD step 23553499 load imb.: force 20.6% Step Time Lambda 23553500 471070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10211e+03 1.22341e+04 1.93438e+01 7.58622e+01 -9.11086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45834e+04 -1.52558e+04 -1.25516e+05 3.10862e+04 -9.44301e+04 Temperature Pressure (bar) Constr. rmsd 2.97355e+02 5.53768e+01 1.92467e-04 DD step 23553999 load imb.: force 18.5% Step Time Lambda 23554000 471080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87696e+03 1.21052e+04 4.47197e+01 7.14193e+01 -9.10023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48786e+04 -1.51892e+04 -1.25972e+05 3.16796e+04 -9.42923e+04 Temperature Pressure (bar) Constr. rmsd 3.03031e+02 9.64565e+01 2.02894e-04 DD step 23554499 load imb.: force 17.9% Step Time Lambda 23554500 471090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10444e+03 1.24257e+04 4.02956e+01 5.62600e+01 -9.11577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51863e+04 -1.52922e+04 -1.26009e+05 3.17617e+04 -9.42477e+04 Temperature Pressure (bar) Constr. rmsd 3.03816e+02 -6.45775e+00 1.94843e-04 DD step 23554999 load imb.: force 17.8% Step Time Lambda 23555000 471100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06554e+03 1.23756e+04 3.59061e+01 6.03021e+01 -9.10729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43377e+04 -1.52894e+04 -1.25163e+05 3.13685e+04 -9.37942e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 2.70478e+01 1.91968e-04 DD step 23555499 load imb.: force 23.0% Step Time Lambda 23555500 471110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01562e+03 1.22761e+04 3.76128e+01 4.80229e+01 -9.10038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48004e+04 -1.51740e+04 -1.25601e+05 3.07518e+04 -9.48492e+04 Temperature Pressure (bar) Constr. rmsd 2.94156e+02 -3.16270e+01 1.88006e-04 DD step 23555999 load imb.: force 17.6% Step Time Lambda 23556000 471120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10846e+03 1.23476e+04 3.00666e+01 6.46268e+01 -9.11877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52966e+04 -1.53175e+04 -1.26251e+05 3.12586e+04 -9.49925e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 4.02972e+00 2.11031e-04 DD step 23556499 load imb.: force 18.7% Step Time Lambda 23556500 471130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10786e+03 1.22144e+04 4.15966e+01 6.20868e+01 -9.10782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45791e+04 -1.51298e+04 -1.25361e+05 3.11267e+04 -9.42345e+04 Temperature Pressure (bar) Constr. rmsd 2.97742e+02 5.08852e+01 1.91022e-04 DD step 23556999 load imb.: force 20.8% Step Time Lambda 23557000 471140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00273e+03 1.24741e+04 3.12131e+01 6.72254e+01 -9.10105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54272e+04 -1.53005e+04 -1.26163e+05 3.18183e+04 -9.43446e+04 Temperature Pressure (bar) Constr. rmsd 3.04358e+02 4.23109e+01 1.96447e-04 DD step 23557499 load imb.: force 21.2% Step Time Lambda 23557500 471150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14357e+03 1.20568e+04 4.64421e+01 7.22905e+01 -9.12600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43037e+04 -1.51442e+04 -1.25389e+05 3.11635e+04 -9.42253e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 -4.37154e+00 1.94794e-04 DD step 23557999 load imb.: force 19.3% Step Time Lambda 23558000 471160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15833e+03 1.23027e+04 2.60902e+01 8.22451e+01 -9.07039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45240e+04 -1.51750e+04 -1.24834e+05 3.16187e+04 -9.32149e+04 Temperature Pressure (bar) Constr. rmsd 3.02448e+02 1.96680e+01 1.98209e-04 DD step 23558499 load imb.: force 18.6% Step Time Lambda 23558500 471170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12758e+03 1.26178e+04 2.21518e+01 6.19473e+01 -9.00043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57455e+04 -1.54018e+04 -1.25322e+05 3.16537e+04 -9.36684e+04 Temperature Pressure (bar) Constr. rmsd 3.02783e+02 1.48628e+00 1.95036e-04 DD step 23558999 load imb.: force 20.9% Step Time Lambda 23559000 471180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15193e+03 1.25396e+04 4.06804e+01 5.31364e+01 -9.09435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54125e+04 -1.52638e+04 -1.25834e+05 3.13926e+04 -9.44418e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 1.49205e+01 2.01984e-04 DD step 23559499 load imb.: force 19.6% Step Time Lambda 23559500 471190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10907e+03 1.22180e+04 2.72938e+01 6.45840e+01 -9.11891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49918e+04 -1.54384e+04 -1.26200e+05 3.12094e+04 -9.49910e+04 Temperature Pressure (bar) Constr. rmsd 2.98533e+02 3.27424e+01 1.89569e-04 DD step 23559999 load imb.: force 25.9% Step Time Lambda 23560000 471200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14887e+03 1.21648e+04 4.61632e+01 5.52503e+01 -9.15543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39271e+04 -1.51885e+04 -1.25255e+05 3.10417e+04 -9.42132e+04 Temperature Pressure (bar) Constr. rmsd 2.96929e+02 -8.78710e+01 1.86586e-04 DD step 23560499 load imb.: force 20.1% Step Time Lambda 23560500 471210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19185e+03 1.21254e+04 2.23367e+01 5.04333e+01 -9.06106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52711e+04 -1.51814e+04 -1.25673e+05 3.12680e+04 -9.44050e+04 Temperature Pressure (bar) Constr. rmsd 2.99094e+02 4.92214e+00 2.04236e-04 DD step 23560999 load imb.: force 18.4% Step Time Lambda 23561000 471220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05056e+03 1.22591e+04 3.08296e+01 5.00980e+01 -9.08872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46038e+04 -1.52387e+04 -1.25339e+05 3.12144e+04 -9.41246e+04 Temperature Pressure (bar) Constr. rmsd 2.98581e+02 5.77915e-01 1.93846e-04 DD step 23561499 load imb.: force 18.8% Step Time Lambda 23561500 471230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03644e+03 1.22119e+04 3.03014e+01 5.37175e+01 -9.08733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49487e+04 -1.52746e+04 -1.25764e+05 3.14312e+04 -9.43331e+04 Temperature Pressure (bar) Constr. rmsd 3.00654e+02 9.22033e+01 1.93055e-04 DD step 23561999 load imb.: force 22.7% Step Time Lambda 23562000 471240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09502e+03 1.20892e+04 2.52316e+01 6.65552e+01 -9.15280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43238e+04 -1.51235e+04 -1.25699e+05 3.16879e+04 -9.40112e+04 Temperature Pressure (bar) Constr. rmsd 3.03110e+02 5.41541e+01 1.91520e-04 DD step 23562499 load imb.: force 23.1% Step Time Lambda 23562500 471250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04074e+03 1.22076e+04 3.31886e+01 3.49509e+01 -9.15191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50821e+04 -1.54095e+04 -1.26694e+05 3.12374e+04 -9.54567e+04 Temperature Pressure (bar) Constr. rmsd 2.98801e+02 3.39658e+01 1.92053e-04 DD step 23562999 load imb.: force 19.3% Step Time Lambda 23563000 471260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05298e+03 1.22996e+04 1.89884e+01 6.16185e+01 -9.09301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50054e+04 -1.52132e+04 -1.25716e+05 3.17218e+04 -9.39937e+04 Temperature Pressure (bar) Constr. rmsd 3.03435e+02 -3.18275e+01 1.97570e-04 DD step 23563499 load imb.: force 17.4% Step Time Lambda 23563500 471270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06659e+03 1.21137e+04 3.19890e+01 9.82924e+01 -9.13914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44775e+04 -1.52542e+04 -1.25813e+05 3.12418e+04 -9.45707e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 2.23110e+01 2.06603e-04 DD step 23563999 load imb.: force 17.9% Step Time Lambda 23564000 471280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09405e+03 1.21130e+04 3.27331e+01 4.14124e+01 -9.14082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41772e+04 -1.52018e+04 -1.25506e+05 3.17052e+04 -9.38008e+04 Temperature Pressure (bar) Constr. rmsd 3.03276e+02 -2.55957e+01 2.02031e-04 DD step 23564499 load imb.: force 19.3% Step Time Lambda 23564500 471290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92656e+03 1.22937e+04 2.62938e+01 5.43483e+01 -9.07769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48236e+04 -1.53293e+04 -1.25629e+05 3.09658e+04 -9.46631e+04 Temperature Pressure (bar) Constr. rmsd 2.96203e+02 -8.84635e-01 1.94694e-04 DD step 23564999 load imb.: force 21.0% Step Time Lambda 23565000 471300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07865e+03 1.21518e+04 2.33578e+01 5.36658e+01 -9.16478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41179e+04 -1.51906e+04 -1.25649e+05 3.14691e+04 -9.41798e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 -6.53141e+01 2.08700e-04 DD step 23565499 load imb.: force 17.8% Step Time Lambda 23565500 471310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31446e+03 1.21115e+04 3.93133e+01 5.82570e+01 -9.15644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45744e+04 -1.52663e+04 -1.25882e+05 3.14405e+04 -9.44411e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 3.21067e+01 1.95181e-04 DD step 23565999 load imb.: force 18.7% Step Time Lambda 23566000 471320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16651e+03 1.21085e+04 2.78974e+01 5.58628e+01 -9.12788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49603e+04 -1.53668e+04 -1.26247e+05 3.10541e+04 -9.51930e+04 Temperature Pressure (bar) Constr. rmsd 2.97047e+02 4.57912e+00 1.93771e-04 DD step 23566499 load imb.: force 17.6% Step Time Lambda 23566500 471330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01692e+03 1.20469e+04 2.54807e+01 5.36115e+01 -9.09558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49671e+04 -1.51528e+04 -1.25933e+05 3.15154e+04 -9.44174e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 5.63179e+01 2.02868e-04 DD step 23566999 load imb.: force 18.8% Step Time Lambda 23567000 471340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21267e+03 1.22146e+04 2.03047e+01 6.57611e+01 -9.21485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42781e+04 -1.52302e+04 -1.26143e+05 3.13982e+04 -9.47453e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 -1.73117e+02 1.95905e-04 DD step 23567499 load imb.: force 21.3% Step Time Lambda 23567500 471350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08077e+03 1.19910e+04 3.76328e+01 5.36252e+01 -9.03577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45768e+04 -1.51303e+04 -1.24902e+05 3.11142e+04 -9.37876e+04 Temperature Pressure (bar) Constr. rmsd 2.97622e+02 3.17691e+00 1.92281e-04 DD step 23567999 load imb.: force 23.5% Step Time Lambda 23568000 471360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18340e+03 1.22060e+04 4.60035e+01 8.03865e+01 -9.13501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46685e+04 -1.52718e+04 -1.25775e+05 3.13160e+04 -9.44585e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 -2.80380e+01 1.96900e-04 DD step 23568499 load imb.: force 19.9% Step Time Lambda 23568500 471370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26048e+03 1.20870e+04 2.91120e+01 6.17040e+01 -9.07861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43615e+04 -1.51855e+04 -1.24895e+05 3.21485e+04 -9.27462e+04 Temperature Pressure (bar) Constr. rmsd 3.07516e+02 4.29212e+01 2.05201e-04 DD step 23568999 load imb.: force 18.4% Step Time Lambda 23569000 471380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12223e+03 1.22490e+04 3.01852e+01 5.35589e+01 -9.15828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44204e+04 -1.52240e+04 -1.25772e+05 3.11325e+04 -9.46398e+04 Temperature Pressure (bar) Constr. rmsd 2.97798e+02 5.61378e+01 2.01647e-04 DD step 23569499 load imb.: force 17.4% Step Time Lambda 23569500 471390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92995e+03 1.22117e+04 3.42098e+01 5.26597e+01 -9.11668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40297e+04 -1.51437e+04 -1.25112e+05 3.11126e+04 -9.39991e+04 Temperature Pressure (bar) Constr. rmsd 2.97608e+02 -4.14936e+01 2.00131e-04 DD step 23569999 load imb.: force 21.3% Step Time Lambda 23570000 471400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09254e+03 1.24037e+04 3.28805e+01 4.32692e+01 -9.06925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54227e+04 -1.52899e+04 -1.25833e+05 3.12966e+04 -9.45361e+04 Temperature Pressure (bar) Constr. rmsd 2.99368e+02 4.36789e+01 1.93124e-04 DD step 23570499 load imb.: force 22.9% Step Time Lambda 23570500 471410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99850e+03 1.23741e+04 3.36990e+01 7.19202e+01 -9.07349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53051e+04 -1.53443e+04 -1.25906e+05 3.12739e+04 -9.46322e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 2.61103e+01 1.97013e-04 DD step 23570999 load imb.: force 18.2% Step Time Lambda 23571000 471420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98525e+03 1.21888e+04 5.01797e+01 7.15367e+01 -9.15596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44359e+04 -1.51133e+04 -1.25813e+05 3.15021e+04 -9.43110e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 5.11580e+00 2.00822e-04 DD step 23571499 load imb.: force 25.5% Step Time Lambda 23571500 471430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93975e+03 1.23934e+04 1.51672e+01 5.98527e+01 -9.08752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46142e+04 -1.52802e+04 -1.25361e+05 3.16159e+04 -9.37455e+04 Temperature Pressure (bar) Constr. rmsd 3.02422e+02 4.89874e+01 2.02982e-04 DD step 23571999 load imb.: force 21.1% Step Time Lambda 23572000 471440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08603e+03 1.21706e+04 1.67579e+01 7.08486e+01 -9.15267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49004e+04 -1.53323e+04 -1.26415e+05 3.07742e+04 -9.56411e+04 Temperature Pressure (bar) Constr. rmsd 2.94370e+02 -7.99223e+00 1.97517e-04 DD step 23572499 load imb.: force 18.0% Step Time Lambda 23572500 471450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04469e+03 1.21886e+04 2.86717e+01 6.00937e+01 -9.10889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40800e+04 -1.51242e+04 -1.24971e+05 3.11255e+04 -9.38456e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 1.27372e+00 1.90243e-04 DD step 23572999 load imb.: force 25.3% Step Time Lambda 23573000 471460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00915e+03 1.20235e+04 2.23238e+01 6.77955e+01 -9.13911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42261e+04 -1.51613e+04 -1.25656e+05 3.16858e+04 -9.39699e+04 Temperature Pressure (bar) Constr. rmsd 3.03091e+02 4.68950e+01 1.97624e-04 DD step 23573499 load imb.: force 18.8% Step Time Lambda 23573500 471470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08557e+03 1.23657e+04 3.21136e+01 6.46562e+01 -9.09107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49413e+04 -1.53804e+04 -1.25684e+05 3.18874e+04 -9.37970e+04 Temperature Pressure (bar) Constr. rmsd 3.05018e+02 -1.06401e+01 1.92955e-04 DD step 23573999 load imb.: force 19.2% Step Time Lambda 23574000 471480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03059e+03 1.23701e+04 4.37830e+01 7.65017e+01 -9.05170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50498e+04 -1.52123e+04 -1.25258e+05 3.14306e+04 -9.38275e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 -1.01768e+01 1.97159e-04 DD step 23574499 load imb.: force 16.7% Step Time Lambda 23574500 471490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14898e+03 1.21449e+04 2.71072e+01 6.38816e+01 -9.11897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41152e+04 -1.52126e+04 -1.25133e+05 3.18864e+04 -9.32462e+04 Temperature Pressure (bar) Constr. rmsd 3.05009e+02 -6.25954e+01 1.89654e-04 DD step 23574999 load imb.: force 19.5% Step Time Lambda 23575000 471500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92647e+03 1.24280e+04 2.98544e+01 5.79159e+01 -9.05721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46429e+04 -1.53309e+04 -1.25104e+05 3.12817e+04 -9.38219e+04 Temperature Pressure (bar) Constr. rmsd 2.99225e+02 -1.09462e+02 1.92387e-04 DD step 23575499 load imb.: force 20.1% Step Time Lambda 23575500 471510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08995e+03 1.24286e+04 3.36076e+01 6.03059e+01 -9.13219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48294e+04 -1.52564e+04 -1.25795e+05 3.17794e+04 -9.40159e+04 Temperature Pressure (bar) Constr. rmsd 3.03986e+02 2.08397e+01 2.02740e-04 DD step 23575999 load imb.: force 20.1% Step Time Lambda 23576000 471520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96737e+03 1.22379e+04 3.25525e+01 7.59523e+01 -9.13185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43690e+04 -1.51183e+04 -1.25492e+05 3.14178e+04 -9.40741e+04 Temperature Pressure (bar) Constr. rmsd 3.00527e+02 3.73333e+00 1.95367e-04 DD step 23576499 load imb.: force 24.4% Step Time Lambda 23576500 471530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13751e+03 1.22504e+04 1.81677e+01 7.57686e+01 -9.08233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47846e+04 -1.52817e+04 -1.25408e+05 3.13072e+04 -9.41004e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 -7.33473e+01 1.93588e-04 DD step 23576999 load imb.: force 20.4% Step Time Lambda 23577000 471540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15023e+03 1.25873e+04 4.16300e+01 6.84744e+01 -9.07346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56238e+04 -1.55047e+04 -1.26015e+05 3.11338e+04 -9.48817e+04 Temperature Pressure (bar) Constr. rmsd 2.97810e+02 1.19006e+02 1.99807e-04 DD step 23577499 load imb.: force 20.4% Step Time Lambda 23577500 471550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84790e+03 1.23521e+04 4.34556e+01 6.09442e+01 -9.12927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47989e+04 -1.51620e+04 -1.25949e+05 3.13203e+04 -9.46288e+04 Temperature Pressure (bar) Constr. rmsd 2.99594e+02 1.68268e+01 1.83813e-04 DD step 23577999 load imb.: force 22.5% Step Time Lambda 23578000 471560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86984e+03 1.24765e+04 2.89254e+01 5.78652e+01 -9.10788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47794e+04 -1.52378e+04 -1.25663e+05 3.16351e+04 -9.40277e+04 Temperature Pressure (bar) Constr. rmsd 3.02605e+02 -1.56424e+02 1.99766e-04 DD step 23578499 load imb.: force 20.4% Step Time Lambda 23578500 471570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94467e+03 1.23103e+04 3.94446e+01 8.51399e+01 -9.12459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48379e+04 -1.52913e+04 -1.25996e+05 3.13034e+04 -9.46921e+04 Temperature Pressure (bar) Constr. rmsd 2.99432e+02 2.40468e+00 2.11718e-04 DD step 23578999 load imb.: force 21.7% Step Time Lambda 23579000 471580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03290e+03 1.22271e+04 4.47179e+01 5.09178e+01 -9.09374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44237e+04 -1.52185e+04 -1.25224e+05 3.07782e+04 -9.44457e+04 Temperature Pressure (bar) Constr. rmsd 2.94408e+02 2.26167e+01 1.87013e-04 DD step 23579499 load imb.: force 19.5% Step Time Lambda 23579500 471590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16540e+03 1.18755e+04 3.18603e+01 5.32146e+01 -9.10422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41401e+04 -1.51467e+04 -1.25203e+05 3.16316e+04 -9.35714e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 -2.84073e+01 2.09746e-04 DD step 23579999 load imb.: force 21.3% Step Time Lambda 23580000 471600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11993e+03 1.21639e+04 2.28065e+01 5.38016e+01 -9.14797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48672e+04 -1.52246e+04 -1.26211e+05 3.13877e+04 -9.48233e+04 Temperature Pressure (bar) Constr. rmsd 3.00239e+02 9.97081e+01 1.99910e-04 DD step 23580499 load imb.: force 20.3% Step Time Lambda 23580500 471610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97118e+03 1.23688e+04 2.94441e+01 5.98464e+01 -9.10106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46960e+04 -1.52340e+04 -1.25511e+05 3.19579e+04 -9.35534e+04 Temperature Pressure (bar) Constr. rmsd 3.05693e+02 1.06341e+00 2.03132e-04 DD step 23580999 load imb.: force 17.4% Step Time Lambda 23581000 471620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03701e+03 1.22567e+04 3.21487e+01 6.42263e+01 -9.09077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50326e+04 -1.53243e+04 -1.25875e+05 3.11845e+04 -9.46901e+04 Temperature Pressure (bar) Constr. rmsd 2.98294e+02 -2.97156e+01 1.97454e-04 DD step 23581499 load imb.: force 22.3% Step Time Lambda 23581500 471630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02221e+03 1.22226e+04 3.45331e+01 5.83125e+01 -9.10904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40880e+04 -1.52884e+04 -1.25129e+05 3.17851e+04 -9.33440e+04 Temperature Pressure (bar) Constr. rmsd 3.04040e+02 -8.73883e+00 2.04799e-04 DD step 23581999 load imb.: force 19.5% Step Time Lambda 23582000 471640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96012e+03 1.22936e+04 2.63156e+01 6.29124e+01 -9.04844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49345e+04 -1.52870e+04 -1.25363e+05 3.09486e+04 -9.44144e+04 Temperature Pressure (bar) Constr. rmsd 2.96038e+02 8.85338e+01 1.95965e-04 DD step 23582499 load imb.: force 21.8% Step Time Lambda 23582500 471650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08578e+03 1.24630e+04 4.31081e+01 8.85253e+01 -9.03052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52105e+04 -1.52185e+04 -1.25054e+05 3.10928e+04 -9.39610e+04 Temperature Pressure (bar) Constr. rmsd 2.97418e+02 -2.19690e+01 1.98661e-04 DD step 23582999 load imb.: force 20.7% Step Time Lambda 23583000 471660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91988e+03 1.23643e+04 3.92686e+01 7.91694e+01 -9.08122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47903e+04 -1.51687e+04 -1.25369e+05 3.16375e+04 -9.37310e+04 Temperature Pressure (bar) Constr. rmsd 3.02628e+02 -2.45366e+01 2.04375e-04 DD step 23583499 load imb.: force 19.8% Step Time Lambda 23583500 471670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03951e+03 1.24167e+04 4.14985e+01 6.26522e+01 -9.13213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48340e+04 -1.52573e+04 -1.25852e+05 3.10970e+04 -9.47552e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 -3.56767e+01 1.92077e-04 DD step 23583999 load imb.: force 22.6% Step Time Lambda 23584000 471680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03245e+03 1.22825e+04 4.82364e+01 8.21812e+01 -9.16363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45609e+04 -1.51549e+04 -1.25907e+05 3.14212e+04 -9.44855e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 -3.60940e+01 1.95974e-04 DD step 23584499 load imb.: force 21.2% Step Time Lambda 23584500 471690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94530e+03 1.25342e+04 3.47489e+01 6.63078e+01 -9.08748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51006e+04 -1.53119e+04 -1.25707e+05 3.23059e+04 -9.34008e+04 Temperature Pressure (bar) Constr. rmsd 3.09022e+02 -2.77660e+01 2.06911e-04 DD step 23584999 load imb.: force 19.4% Step Time Lambda 23585000 471700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05877e+03 1.22704e+04 3.28041e+01 6.74741e+01 -9.13119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46424e+04 -1.52044e+04 -1.25729e+05 3.11038e+04 -9.46254e+04 Temperature Pressure (bar) Constr. rmsd 2.97523e+02 4.24437e+01 1.83792e-04 DD step 23585499 load imb.: force 18.9% Step Time Lambda 23585500 471710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01697e+03 1.22514e+04 3.83587e+01 6.05267e+01 -9.10664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44114e+04 -1.51349e+04 -1.25245e+05 3.19070e+04 -9.33384e+04 Temperature Pressure (bar) Constr. rmsd 3.05206e+02 -9.33521e+01 1.94963e-04 DD step 23585999 load imb.: force 20.1% Step Time Lambda 23586000 471720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07784e+03 1.24290e+04 4.82220e+01 5.31187e+01 -9.10874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50270e+04 -1.53642e+04 -1.25870e+05 3.12446e+04 -9.46258e+04 Temperature Pressure (bar) Constr. rmsd 2.98870e+02 -1.65306e+01 1.96073e-04 DD step 23586499 load imb.: force 18.5% Step Time Lambda 23586500 471730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14952e+03 1.20357e+04 2.94997e+01 8.19214e+01 -9.14881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46117e+04 -1.52158e+04 -1.26019e+05 3.10254e+04 -9.49936e+04 Temperature Pressure (bar) Constr. rmsd 2.96773e+02 -4.06100e+01 1.87323e-04 DD step 23586999 load imb.: force 25.4% Step Time Lambda 23587000 471740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89567e+03 1.21655e+04 2.77463e+01 6.12107e+01 -9.08767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44435e+04 -1.51619e+04 -1.25332e+05 3.14897e+04 -9.38423e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 3.63654e+01 1.92003e-04 DD step 23587499 load imb.: force 23.0% Step Time Lambda 23587500 471750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93421e+03 1.22329e+04 4.65568e+01 6.49552e+01 -9.11363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47375e+04 -1.53732e+04 -1.25968e+05 3.13844e+04 -9.45839e+04 Temperature Pressure (bar) Constr. rmsd 3.00207e+02 -2.86415e+01 1.89623e-04 DD step 23587999 load imb.: force 19.6% Step Time Lambda 23588000 471760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96946e+03 1.23315e+04 5.37303e+01 5.50175e+01 -9.13168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50703e+04 -1.54077e+04 -1.26385e+05 3.11434e+04 -9.52418e+04 Temperature Pressure (bar) Constr. rmsd 2.97902e+02 1.18063e+01 1.84490e-04 DD step 23588499 load imb.: force 18.4% Step Time Lambda 23588500 471770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95772e+03 1.20907e+04 2.96070e+01 5.66830e+01 -9.08237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46160e+04 -1.51629e+04 -1.25468e+05 3.12658e+04 -9.42020e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 -3.99352e+00 1.93643e-04 DD step 23588999 load imb.: force 22.0% Step Time Lambda 23589000 471780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88836e+03 1.23308e+04 3.40405e+01 6.10921e+01 -9.10635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48760e+04 -1.51473e+04 -1.25773e+05 3.13532e+04 -9.44194e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 -8.40389e+01 1.87222e-04 DD step 23589499 load imb.: force 17.3% Step Time Lambda 23589500 471790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16320e+03 1.23137e+04 1.55483e+01 7.88499e+01 -9.14048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45850e+04 -1.52796e+04 -1.25698e+05 3.13980e+04 -9.43002e+04 Temperature Pressure (bar) Constr. rmsd 3.00337e+02 2.64757e+01 1.95938e-04 DD step 23589999 load imb.: force 19.4% Step Time Lambda 23590000 471800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13607e+03 1.23504e+04 4.67957e+01 6.77865e+01 -9.13198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46416e+04 -1.53551e+04 -1.25716e+05 3.16217e+04 -9.40938e+04 Temperature Pressure (bar) Constr. rmsd 3.02477e+02 2.56474e+01 1.97742e-04 DD step 23590499 load imb.: force 19.8% Step Time Lambda 23590500 471810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15814e+03 1.22543e+04 2.53363e+01 7.14998e+01 -9.11475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46754e+04 -1.52539e+04 -1.25567e+05 3.15057e+04 -9.40618e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 4.97994e+01 2.15203e-04 DD step 23590999 load imb.: force 16.6% Step Time Lambda 23591000 471820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09773e+03 1.24409e+04 3.68860e+01 7.35767e+01 -9.15753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48735e+04 -1.52281e+04 -1.26028e+05 3.16090e+04 -9.44188e+04 Temperature Pressure (bar) Constr. rmsd 3.02356e+02 -3.75908e+01 2.06882e-04 DD step 23591499 load imb.: force 22.0% Step Time Lambda 23591500 471830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02650e+03 1.23586e+04 2.74842e+01 5.76684e+01 -9.13238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48664e+04 -1.53242e+04 -1.26044e+05 3.13579e+04 -9.46862e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 1.60779e+01 1.89598e-04 DD step 23591999 load imb.: force 20.8% Step Time Lambda 23592000 471840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04244e+03 1.22950e+04 3.64304e+01 3.44888e+01 -9.12489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47610e+04 -1.52752e+04 -1.25877e+05 3.13647e+04 -9.45120e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 -4.40167e+01 1.92487e-04 DD step 23592499 load imb.: force 20.3% Step Time Lambda 23592500 471850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02385e+03 1.24200e+04 3.39631e+01 6.49269e+01 -9.14219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48572e+04 -1.53119e+04 -1.26048e+05 3.11303e+04 -9.49180e+04 Temperature Pressure (bar) Constr. rmsd 2.97776e+02 -3.07753e+01 1.93957e-04 DD step 23592999 load imb.: force 25.5% Step Time Lambda 23593000 471860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99867e+03 1.25116e+04 3.20636e+01 7.07845e+01 -9.08452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52467e+04 -1.52388e+04 -1.25718e+05 3.14031e+04 -9.43144e+04 Temperature Pressure (bar) Constr. rmsd 3.00386e+02 2.52587e+01 1.94565e-04 DD step 23593499 load imb.: force 21.8% Step Time Lambda 23593500 471870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17523e+03 1.24001e+04 2.66084e+01 4.27880e+01 -9.06464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50960e+04 -1.52227e+04 -1.25320e+05 3.14813e+04 -9.38391e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 -3.58752e+01 2.09592e-04 DD step 23593999 load imb.: force 19.9% Step Time Lambda 23594000 471880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96553e+03 1.23108e+04 3.19259e+01 6.05301e+01 -9.10409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53491e+04 -1.53039e+04 -1.26325e+05 3.17499e+04 -9.45751e+04 Temperature Pressure (bar) Constr. rmsd 3.03704e+02 4.55455e+01 1.95765e-04 DD step 23594499 load imb.: force 17.6% Step Time Lambda 23594500 471890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89899e+03 1.22847e+04 3.68338e+01 5.10730e+01 -9.11349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46700e+04 -1.51425e+04 -1.25676e+05 3.14337e+04 -9.42422e+04 Temperature Pressure (bar) Constr. rmsd 3.00678e+02 -4.54229e-02 2.08991e-04 DD step 23594999 load imb.: force 17.4% Step Time Lambda 23595000 471900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16465e+03 1.21160e+04 2.64146e+01 6.26880e+01 -9.13099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38846e+04 -1.51834e+04 -1.25008e+05 3.14454e+04 -9.35627e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 -1.87309e+01 1.85323e-04 DD step 23595499 load imb.: force 19.0% Step Time Lambda 23595500 471910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03721e+03 1.22465e+04 4.16478e+01 6.01680e+01 -9.12821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47493e+04 -1.51751e+04 -1.25821e+05 3.10936e+04 -9.47275e+04 Temperature Pressure (bar) Constr. rmsd 2.97425e+02 -2.21657e+01 1.89200e-04 DD step 23595999 load imb.: force 19.6% Step Time Lambda 23596000 471920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22741e+03 1.21025e+04 5.04840e+01 5.72949e+01 -9.15500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46734e+04 -1.52497e+04 -1.26035e+05 3.11508e+04 -9.48846e+04 Temperature Pressure (bar) Constr. rmsd 2.97973e+02 -8.74873e+01 1.97925e-04 DD step 23596499 load imb.: force 19.9% Step Time Lambda 23596500 471930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01740e+03 1.23005e+04 1.48906e+01 6.18965e+01 -9.13836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50597e+04 -1.52714e+04 -1.26320e+05 3.15366e+04 -9.47835e+04 Temperature Pressure (bar) Constr. rmsd 3.01663e+02 2.02408e+01 1.98163e-04 DD step 23596999 load imb.: force 17.1% Step Time Lambda 23597000 471940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13469e+03 1.22267e+04 2.48071e+01 5.99383e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51287e+04 -1.51635e+04 -1.26100e+05 3.13962e+04 -9.47034e+04 Temperature Pressure (bar) Constr. rmsd 3.00320e+02 -3.28462e+01 1.94477e-04 DD step 23597499 load imb.: force 23.4% Step Time Lambda 23597500 471950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04323e+03 1.23397e+04 2.95584e+01 7.02799e+01 -9.12174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53203e+04 -1.51927e+04 -1.26248e+05 3.12402e+04 -9.50075e+04 Temperature Pressure (bar) Constr. rmsd 2.98828e+02 -2.93550e+01 1.89721e-04 DD step 23597999 load imb.: force 18.7% Step Time Lambda 23598000 471960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13760e+03 1.23304e+04 2.45067e+01 6.72030e+01 -9.14994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51950e+04 -1.52901e+04 -1.26425e+05 3.15577e+04 -9.48670e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 4.13431e+01 2.05120e-04 DD step 23598499 load imb.: force 23.0% Step Time Lambda 23598500 471970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98434e+03 1.24605e+04 3.69478e+01 6.75968e+01 -9.14529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51587e+04 -1.52215e+04 -1.26284e+05 3.19674e+04 -9.43164e+04 Temperature Pressure (bar) Constr. rmsd 3.05784e+02 2.12809e+01 1.97492e-04 DD step 23598999 load imb.: force 18.8% Step Time Lambda 23599000 471980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99514e+03 1.22588e+04 2.64293e+01 4.10074e+01 -9.14058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50627e+04 -1.53343e+04 -1.26481e+05 3.09825e+04 -9.54990e+04 Temperature Pressure (bar) Constr. rmsd 2.96362e+02 -3.93596e+01 1.98906e-04 DD step 23599499 load imb.: force 21.4% Step Time Lambda 23599500 471990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96087e+03 1.22808e+04 1.91864e+01 8.13623e+01 -9.11906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44680e+04 -1.52134e+04 -1.25530e+05 3.13119e+04 -9.42179e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 -9.08162e+01 2.06695e-04 DD step 23599999 load imb.: force 17.3% Step Time Lambda 23600000 472000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98499e+03 1.24843e+04 3.93886e+01 5.13577e+01 -9.10966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49682e+04 -1.53605e+04 -1.25865e+05 3.18260e+04 -9.40392e+04 Temperature Pressure (bar) Constr. rmsd 3.04431e+02 -2.76291e-01 1.95048e-04 DD step 23600499 load imb.: force 23.8% Step Time Lambda 23600500 472010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98167e+03 1.23931e+04 2.44774e+01 6.74485e+01 -9.17765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50654e+04 -1.52281e+04 -1.26603e+05 3.16668e+04 -9.49365e+04 Temperature Pressure (bar) Constr. rmsd 3.02908e+02 -1.54426e+00 1.93870e-04 DD step 23600999 load imb.: force 21.0% Step Time Lambda 23601000 472020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20983e+03 1.21492e+04 3.97703e+01 5.43117e+01 -9.11762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46929e+04 -1.52277e+04 -1.25644e+05 3.17422e+04 -9.39014e+04 Temperature Pressure (bar) Constr. rmsd 3.03630e+02 7.09270e+01 2.01763e-04 DD step 23601499 load imb.: force 18.8% Step Time Lambda 23601500 472030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07886e+03 1.24964e+04 3.04086e+01 5.71359e+01 -9.12965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52770e+04 -1.52960e+04 -1.26207e+05 3.19573e+04 -9.42494e+04 Temperature Pressure (bar) Constr. rmsd 3.05687e+02 -5.17062e+01 2.04953e-04 DD step 23601999 load imb.: force 18.5% Step Time Lambda 23602000 472040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03965e+03 1.20614e+04 4.29398e+01 5.48924e+01 -9.10067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44041e+04 -1.51901e+04 -1.25402e+05 3.11229e+04 -9.42790e+04 Temperature Pressure (bar) Constr. rmsd 2.97705e+02 5.78501e+01 2.00509e-04 DD step 23602499 load imb.: force 18.3% Step Time Lambda 23602500 472050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15988e+03 1.24388e+04 3.13707e+01 5.37521e+01 -9.11146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54415e+04 -1.53748e+04 -1.26247e+05 3.12575e+04 -9.49896e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 -2.82797e+01 2.00998e-04 DD step 23602999 load imb.: force 20.7% Step Time Lambda 23603000 472060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03419e+03 1.23056e+04 2.96754e+01 6.95548e+01 -9.15596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50070e+04 -1.51774e+04 -1.26305e+05 3.14729e+04 -9.48321e+04 Temperature Pressure (bar) Constr. rmsd 3.01054e+02 -2.76992e+01 1.98543e-04 DD step 23603499 load imb.: force 20.0% Step Time Lambda 23603500 472070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06097e+03 1.23112e+04 3.52377e+01 6.29965e+01 -9.15603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52192e+04 -1.52881e+04 -1.26597e+05 3.08348e+04 -9.57624e+04 Temperature Pressure (bar) Constr. rmsd 2.94950e+02 -5.68055e+00 1.99813e-04 DD step 23603999 load imb.: force 21.5% Step Time Lambda 23604000 472080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11801e+03 1.22622e+04 2.58372e+01 6.81608e+01 -9.16733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45363e+04 -1.52367e+04 -1.25972e+05 3.14727e+04 -9.44994e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 -2.87252e+01 1.89178e-04 DD step 23604499 load imb.: force 17.4% Step Time Lambda 23604500 472090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28276e+03 1.23531e+04 3.35068e+01 6.17901e+01 -9.19368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44862e+04 -1.53039e+04 -1.25996e+05 3.16403e+04 -9.43554e+04 Temperature Pressure (bar) Constr. rmsd 3.02655e+02 -1.16211e+01 1.99157e-04 DD step 23604999 load imb.: force 16.0% Step Time Lambda 23605000 472100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94386e+03 1.24694e+04 2.27063e+01 6.39472e+01 -9.09539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50161e+04 -1.53732e+04 -1.25843e+05 3.14521e+04 -9.43912e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 -2.42632e+01 1.95139e-04 DD step 23605499 load imb.: force 18.8% Step Time Lambda 23605500 472110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25638e+03 1.22953e+04 2.88718e+01 7.67925e+01 -9.15567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46763e+04 -1.52998e+04 -1.25875e+05 3.11195e+04 -9.47559e+04 Temperature Pressure (bar) Constr. rmsd 2.97673e+02 -8.33070e+01 2.03608e-04 DD step 23605999 load imb.: force 20.3% Step Time Lambda 23606000 472120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07673e+03 1.22481e+04 2.17114e+01 6.15067e+01 -9.14541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45489e+04 -1.51347e+04 -1.25730e+05 3.16190e+04 -9.41106e+04 Temperature Pressure (bar) Constr. rmsd 3.02451e+02 2.82904e+00 1.93194e-04 DD step 23606499 load imb.: force 17.3% Step Time Lambda 23606500 472130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11948e+03 1.24437e+04 2.14631e+01 5.02586e+01 -9.20647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48731e+04 -1.53480e+04 -1.26651e+05 3.12910e+04 -9.53599e+04 Temperature Pressure (bar) Constr. rmsd 2.99313e+02 -9.11586e+01 1.91505e-04 DD step 23606999 load imb.: force 21.4% Step Time Lambda 23607000 472140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90565e+03 1.21019e+04 4.65055e+01 6.78929e+01 -9.12551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41396e+04 -1.51105e+04 -1.25383e+05 3.16552e+04 -9.37280e+04 Temperature Pressure (bar) Constr. rmsd 3.02797e+02 -3.46567e+01 1.89035e-04 DD step 23607499 load imb.: force 21.0% Step Time Lambda 23607500 472150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13132e+03 1.25028e+04 2.69927e+01 7.43189e+01 -9.15347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48816e+04 -1.53555e+04 -1.26036e+05 3.18812e+04 -9.41551e+04 Temperature Pressure (bar) Constr. rmsd 3.04959e+02 9.35743e-01 1.99220e-04 DD step 23607999 load imb.: force 19.5% Step Time Lambda 23608000 472160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93578e+03 1.22288e+04 2.26862e+01 9.77209e+01 -9.13391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45307e+04 -1.51815e+04 -1.25766e+05 3.14644e+04 -9.43020e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 -1.01113e+01 1.86628e-04 DD step 23608499 load imb.: force 18.0% Step Time Lambda 23608500 472170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01096e+03 1.21170e+04 2.69451e+01 3.54426e+01 -9.12152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46182e+04 -1.50906e+04 -1.25734e+05 3.17875e+04 -9.39462e+04 Temperature Pressure (bar) Constr. rmsd 3.04062e+02 -2.07970e+01 1.95033e-04 DD step 23608999 load imb.: force 18.0% Step Time Lambda 23609000 472180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06890e+03 1.23568e+04 2.36761e+01 6.08707e+01 -9.10737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50129e+04 -1.51849e+04 -1.25761e+05 3.15285e+04 -9.42327e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 -7.02473e+00 2.06057e-04 DD step 23609499 load imb.: force 21.6% Step Time Lambda 23609500 472190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08517e+03 1.20629e+04 2.73539e+01 7.05563e+01 -9.07361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45309e+04 -1.51312e+04 -1.25152e+05 3.16673e+04 -9.34850e+04 Temperature Pressure (bar) Constr. rmsd 3.02913e+02 1.53632e+02 2.07847e-04 DD step 23609999 load imb.: force 20.8% Step Time Lambda 23610000 472200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18170e+03 1.24730e+04 4.13413e+01 6.63871e+01 -9.08218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52016e+04 -1.52029e+04 -1.25464e+05 3.13842e+04 -9.40796e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 6.11318e+01 1.93620e-04 DD step 23610499 load imb.: force 23.4% Step Time Lambda 23610500 472210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26283e+03 1.25201e+04 3.28771e+01 6.38319e+01 -9.11677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52772e+04 -1.55245e+04 -1.26090e+05 3.16783e+04 -9.44114e+04 Temperature Pressure (bar) Constr. rmsd 3.03018e+02 -2.41343e+01 2.02526e-04 DD step 23610999 load imb.: force 21.4% Step Time Lambda 23611000 472220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02275e+03 1.23009e+04 3.97687e+01 5.28298e+01 -9.11229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51073e+04 -1.53253e+04 -1.26139e+05 3.14633e+04 -9.46759e+04 Temperature Pressure (bar) Constr. rmsd 3.00962e+02 3.18918e+01 2.05039e-04 DD step 23611499 load imb.: force 21.1% Step Time Lambda 23611500 472230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04309e+03 1.22420e+04 3.78353e+01 4.09082e+01 -9.11989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43476e+04 -1.53198e+04 -1.25502e+05 3.15033e+04 -9.39992e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 -1.33130e+02 1.93837e-04 DD step 23611999 load imb.: force 22.3% Step Time Lambda 23612000 472240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97238e+03 1.20123e+04 2.71425e+01 6.22124e+01 -9.11160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45100e+04 -1.50918e+04 -1.25644e+05 3.13249e+04 -9.43189e+04 Temperature Pressure (bar) Constr. rmsd 2.99638e+02 -2.50460e+00 1.88017e-04 DD step 23612499 load imb.: force 19.2% Step Time Lambda 23612500 472250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04580e+03 1.24263e+04 3.17927e+01 6.66282e+01 -9.12764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49828e+04 -1.52870e+04 -1.25976e+05 3.12979e+04 -9.46779e+04 Temperature Pressure (bar) Constr. rmsd 2.99380e+02 1.74231e+02 2.13988e-04 DD step 23612999 load imb.: force 20.1% Step Time Lambda 23613000 472260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30583e+03 1.21954e+04 5.30977e+01 6.96184e+01 -9.08810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50720e+04 -1.53230e+04 -1.25652e+05 3.18854e+04 -9.37667e+04 Temperature Pressure (bar) Constr. rmsd 3.05000e+02 3.32030e+01 1.95286e-04 DD step 23613499 load imb.: force 17.3% Step Time Lambda 23613500 472270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14814e+03 1.24165e+04 6.76335e+01 7.52962e+01 -9.20191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43345e+04 -1.52591e+04 -1.25905e+05 3.12513e+04 -9.46539e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 -1.06979e+02 1.97025e-04 DD step 23613999 load imb.: force 17.7% Step Time Lambda 23614000 472280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05704e+03 1.23234e+04 2.93131e+01 4.75683e+01 -9.14161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50501e+04 -1.53402e+04 -1.26349e+05 3.17032e+04 -9.46459e+04 Temperature Pressure (bar) Constr. rmsd 3.03256e+02 1.66964e+01 1.94605e-04 DD step 23614499 load imb.: force 21.7% Step Time Lambda 23614500 472290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23610e+03 1.23878e+04 4.98084e+01 5.26241e+01 -9.11138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45904e+04 -1.53218e+04 -1.25300e+05 3.14537e+04 -9.38461e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 9.61051e+00 1.99420e-04 DD step 23614999 load imb.: force 19.9% Step Time Lambda 23615000 472300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17670e+03 1.24202e+04 3.51909e+01 8.25893e+01 -9.08605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50968e+04 -1.53351e+04 -1.25578e+05 3.12624e+04 -9.43153e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 -4.93681e+01 1.97564e-04 DD step 23615499 load imb.: force 17.2% Step Time Lambda 23615500 472310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16871e+03 1.21666e+04 2.65440e+01 5.76631e+01 -9.13174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44466e+04 -1.51403e+04 -1.25485e+05 3.12723e+04 -9.42125e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 -2.33178e+01 1.97312e-04 DD step 23615999 load imb.: force 20.7% Step Time Lambda 23616000 472320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36922e+03 1.22033e+04 3.96629e+01 5.35201e+01 -9.20612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52269e+04 -1.54438e+04 -1.27066e+05 3.14055e+04 -9.56607e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 4.53028e+01 2.00707e-04 DD step 23616499 load imb.: force 21.8% Step Time Lambda 23616500 472330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99016e+03 1.20704e+04 3.75554e+01 6.75191e+01 -9.12853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48566e+04 -1.51686e+04 -1.26145e+05 3.18382e+04 -9.43066e+04 Temperature Pressure (bar) Constr. rmsd 3.04548e+02 -3.84244e+01 1.90988e-04 DD step 23616999 load imb.: force 22.4% Step Time Lambda 23617000 472340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13660e+03 1.23981e+04 3.64221e+01 5.74980e+01 -9.19285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49266e+04 -1.54426e+04 -1.26669e+05 3.13911e+04 -9.52780e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 1.48482e+01 1.91092e-04 DD step 23617499 load imb.: force 18.3% Step Time Lambda 23617500 472350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93682e+03 1.22914e+04 2.69261e+01 5.42590e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49334e+04 -1.53016e+04 -1.26008e+05 3.14716e+04 -9.45368e+04 Temperature Pressure (bar) Constr. rmsd 3.01041e+02 3.12616e+01 1.91581e-04 DD step 23617999 load imb.: force 20.6% Step Time Lambda 23618000 472360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33082e+03 1.22040e+04 3.21990e+01 8.94854e+01 -9.12089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43898e+04 -1.52897e+04 -1.25232e+05 3.13580e+04 -9.38740e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 -5.21208e+01 1.90892e-04 DD step 23618499 load imb.: force 20.5% Step Time Lambda 23618500 472370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06122e+03 1.22458e+04 2.66950e+01 8.45824e+01 -9.05987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40253e+04 -1.51964e+04 -1.24402e+05 3.10478e+04 -9.33543e+04 Temperature Pressure (bar) Constr. rmsd 2.96988e+02 -3.12436e+01 1.96784e-04 DD step 23618999 load imb.: force 21.0% Step Time Lambda 23619000 472380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13456e+03 1.21870e+04 3.26932e+01 8.88579e+01 -9.10288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44276e+04 -1.53152e+04 -1.25328e+05 3.06096e+04 -9.47188e+04 Temperature Pressure (bar) Constr. rmsd 2.92796e+02 -1.42179e+01 1.81277e-04 DD step 23619499 load imb.: force 21.4% Step Time Lambda 23619500 472390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33246e+03 1.23252e+04 2.47853e+01 6.34006e+01 -9.12209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47185e+04 -1.53578e+04 -1.25551e+05 3.13822e+04 -9.41691e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 -6.75463e+00 2.08732e-04 DD step 23619999 load imb.: force 21.0% Step Time Lambda 23620000 472400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12198e+03 1.21502e+04 3.49666e+01 5.85322e+01 -9.10216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43343e+04 -1.51968e+04 -1.25187e+05 3.14911e+04 -9.36959e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 3.68398e+01 2.00342e-04 DD step 23620499 load imb.: force 20.4% Step Time Lambda 23620500 472410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07301e+03 1.22046e+04 3.40842e+01 5.57401e+01 -9.08545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45997e+04 -1.52868e+04 -1.25374e+05 3.14155e+04 -9.39580e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 -9.13275e-01 1.96760e-04 DD step 23620999 load imb.: force 18.1% Step Time Lambda 23621000 472420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86350e+03 1.22386e+04 3.42901e+01 7.55433e+01 -9.11153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53553e+04 -1.51657e+04 -1.26424e+05 3.20038e+04 -9.44206e+04 Temperature Pressure (bar) Constr. rmsd 3.06132e+02 1.72352e+01 2.09105e-04 DD step 23621499 load imb.: force 20.5% Step Time Lambda 23621500 472430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83552e+03 1.21014e+04 3.07680e+01 4.96974e+01 -9.10141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48508e+04 -1.51002e+04 -1.25948e+05 3.19578e+04 -9.39899e+04 Temperature Pressure (bar) Constr. rmsd 3.05692e+02 -6.45589e+00 2.02494e-04 DD step 23621999 load imb.: force 19.0% Step Time Lambda 23622000 472440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93592e+03 1.22200e+04 2.25352e+01 4.76325e+01 -9.13755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45979e+04 -1.52179e+04 -1.25965e+05 3.13575e+04 -9.46078e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 6.83597e+01 2.00414e-04 DD step 23622499 load imb.: force 19.1% Step Time Lambda 23622500 472450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24208e+03 1.22575e+04 2.93284e+01 5.31071e+01 -9.12034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48765e+04 -1.53979e+04 -1.25896e+05 3.09871e+04 -9.49087e+04 Temperature Pressure (bar) Constr. rmsd 2.96407e+02 -4.92067e+01 1.97030e-04 DD step 23622999 load imb.: force 19.7% Step Time Lambda 23623000 472460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88749e+03 1.21372e+04 4.24844e+01 4.35987e+01 -9.12193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44778e+04 -1.52275e+04 -1.25814e+05 3.17726e+04 -9.40412e+04 Temperature Pressure (bar) Constr. rmsd 3.03921e+02 2.52427e+01 2.05781e-04 DD step 23623499 load imb.: force 19.5% Step Time Lambda 23623500 472470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86487e+03 1.25935e+04 4.31433e+01 6.87766e+01 -9.13606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54630e+04 -1.54323e+04 -1.26686e+05 3.14229e+04 -9.52626e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 4.79576e+01 2.02189e-04 DD step 23623999 load imb.: force 18.8% Step Time Lambda 23624000 472480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19803e+03 1.24805e+04 2.69508e+01 5.10269e+01 -9.11457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55581e+04 -1.54543e+04 -1.26402e+05 3.13603e+04 -9.50412e+04 Temperature Pressure (bar) Constr. rmsd 2.99977e+02 -7.36205e+00 1.90108e-04 DD step 23624499 load imb.: force 20.7% Step Time Lambda 23624500 472490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04124e+03 1.21675e+04 3.06662e+01 7.80765e+01 -9.10860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49687e+04 -1.51729e+04 -1.25910e+05 3.08726e+04 -9.50374e+04 Temperature Pressure (bar) Constr. rmsd 2.95311e+02 7.08585e+01 1.99128e-04 DD step 23624999 load imb.: force 20.2% Step Time Lambda 23625000 472500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98649e+03 1.23048e+04 4.50730e+01 6.00387e+01 -9.09941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44278e+04 -1.51631e+04 -1.25189e+05 3.08371e+04 -9.43516e+04 Temperature Pressure (bar) Constr. rmsd 2.94972e+02 7.12986e+01 1.93301e-04 DD step 23625499 load imb.: force 22.9% Step Time Lambda 23625500 472510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14648e+03 1.23867e+04 3.09639e+01 5.76744e+01 -9.10374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50741e+04 -1.52664e+04 -1.25756e+05 3.11305e+04 -9.46255e+04 Temperature Pressure (bar) Constr. rmsd 2.97779e+02 -6.59058e+01 1.97562e-04 DD step 23625999 load imb.: force 18.3% Step Time Lambda 23626000 472520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06529e+03 1.21894e+04 5.33299e+01 6.35237e+01 -9.11499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42733e+04 -1.50833e+04 -1.25135e+05 3.12674e+04 -9.38676e+04 Temperature Pressure (bar) Constr. rmsd 2.99087e+02 -1.04681e+02 1.97428e-04 DD step 23626499 load imb.: force 20.8% Step Time Lambda 23626500 472530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05481e+03 1.23017e+04 3.24126e+01 7.22225e+01 -9.13456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49623e+04 -1.53069e+04 -1.26154e+05 3.20244e+04 -9.41293e+04 Temperature Pressure (bar) Constr. rmsd 3.06329e+02 9.37501e+00 1.92220e-04 DD step 23626999 load imb.: force 19.2% Step Time Lambda 23627000 472540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16317e+03 1.23849e+04 3.91198e+01 6.31444e+01 -9.12775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50560e+04 -1.52437e+04 -1.25927e+05 3.11772e+04 -9.47498e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 8.49079e+01 2.00999e-04 DD step 23627499 load imb.: force 19.6% Step Time Lambda 23627500 472550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17984e+03 1.22019e+04 2.60270e+01 5.75996e+01 -9.09745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51012e+04 -1.53511e+04 -1.25961e+05 3.13021e+04 -9.46593e+04 Temperature Pressure (bar) Constr. rmsd 2.99420e+02 4.42261e+01 1.81161e-04 DD step 23627999 load imb.: force 21.7% Step Time Lambda 23628000 472560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06676e+03 1.22001e+04 3.32933e+01 5.72267e+01 -9.12747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48285e+04 -1.52721e+04 -1.26018e+05 3.17696e+04 -9.42483e+04 Temperature Pressure (bar) Constr. rmsd 3.03891e+02 -1.78762e+00 1.98016e-04 DD step 23628499 load imb.: force 20.7% Step Time Lambda 23628500 472570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08189e+03 1.22187e+04 2.72520e+01 8.73695e+01 -9.07284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48443e+04 -1.52318e+04 -1.25389e+05 3.15617e+04 -9.38275e+04 Temperature Pressure (bar) Constr. rmsd 3.01903e+02 7.77683e+01 1.94206e-04 DD step 23628999 load imb.: force 17.6% Step Time Lambda 23629000 472580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14648e+03 1.23693e+04 2.90804e+01 6.06991e+01 -9.13057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42525e+04 -1.52903e+04 -1.25243e+05 3.17854e+04 -9.34575e+04 Temperature Pressure (bar) Constr. rmsd 3.04043e+02 -5.26783e+01 1.91114e-04 DD step 23629499 load imb.: force 19.0% Step Time Lambda 23629500 472590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18475e+03 1.23070e+04 3.38603e+01 7.58125e+01 -9.14087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48525e+04 -1.52911e+04 -1.25951e+05 3.10991e+04 -9.48518e+04 Temperature Pressure (bar) Constr. rmsd 2.97478e+02 -4.59400e+01 1.91449e-04 DD step 23629999 load imb.: force 19.6% Step Time Lambda 23630000 472600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16450e+03 1.24412e+04 3.37439e+01 5.68178e+01 -9.12954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54619e+04 -1.54014e+04 -1.26462e+05 3.15166e+04 -9.49459e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 -2.28258e+01 1.94277e-04 DD step 23630499 load imb.: force 20.0% Step Time Lambda 23630500 472610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91396e+03 1.21614e+04 2.85506e+01 4.94112e+01 -9.10186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49753e+04 -1.52053e+04 -1.26046e+05 3.15346e+04 -9.45112e+04 Temperature Pressure (bar) Constr. rmsd 3.01644e+02 9.46429e+01 1.97340e-04 DD step 23630999 load imb.: force 20.6% Step Time Lambda 23631000 472620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33403e+03 1.23662e+04 3.23650e+01 6.46244e+01 -9.03559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48103e+04 -1.53240e+04 -1.24693e+05 3.13274e+04 -9.33657e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 -3.85094e+01 1.90066e-04 DD step 23631499 load imb.: force 23.4% Step Time Lambda 23631500 472630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17723e+03 1.23802e+04 2.82680e+01 5.82607e+01 -9.09938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44348e+04 -1.53107e+04 -1.25095e+05 3.06387e+04 -9.44567e+04 Temperature Pressure (bar) Constr. rmsd 2.93074e+02 -6.85082e+01 1.87090e-04 DD step 23631999 load imb.: force 18.9% Step Time Lambda 23632000 472640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03852e+03 1.23732e+04 2.68563e+01 6.23095e+01 -9.18542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47440e+04 -1.52121e+04 -1.26309e+05 3.17506e+04 -9.45588e+04 Temperature Pressure (bar) Constr. rmsd 3.03710e+02 -2.26740e+01 1.97232e-04 DD step 23632499 load imb.: force 20.9% Step Time Lambda 23632500 472650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00147e+03 1.22600e+04 2.28637e+01 5.52592e+01 -9.06862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47329e+04 -1.52552e+04 -1.25335e+05 3.13356e+04 -9.39992e+04 Temperature Pressure (bar) Constr. rmsd 2.99740e+02 -2.11563e+01 2.00268e-04 DD step 23632999 load imb.: force 17.8% Step Time Lambda 23633000 472660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12224e+03 1.24188e+04 1.58535e+01 8.40989e+01 -9.11315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49060e+04 -1.53344e+04 -1.25731e+05 3.11522e+04 -9.45787e+04 Temperature Pressure (bar) Constr. rmsd 2.97986e+02 -3.26282e+01 1.89228e-04 DD step 23633499 load imb.: force 23.8% Step Time Lambda 23633500 472670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23109e+03 1.23816e+04 2.86038e+01 5.28606e+01 -9.13348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48670e+04 -1.53001e+04 -1.25808e+05 3.11948e+04 -9.46130e+04 Temperature Pressure (bar) Constr. rmsd 2.98393e+02 -6.58962e+01 1.87347e-04 DD step 23633999 load imb.: force 17.6% Step Time Lambda 23634000 472680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08468e+03 1.25003e+04 2.19450e+01 5.81674e+01 -9.06283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47135e+04 -1.53083e+04 -1.24985e+05 3.10964e+04 -9.38888e+04 Temperature Pressure (bar) Constr. rmsd 2.97452e+02 3.86176e+01 2.03165e-04 DD step 23634499 load imb.: force 19.9% Step Time Lambda 23634500 472690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15686e+03 1.24035e+04 2.12708e+01 5.63615e+01 -9.11638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50914e+04 -1.52955e+04 -1.25913e+05 3.14494e+04 -9.44632e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 -1.95023e+01 1.94189e-04 DD step 23634999 load imb.: force 22.7% Step Time Lambda 23635000 472700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92054e+03 1.22088e+04 3.06235e+01 6.96095e+01 -9.07208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53419e+04 -1.52696e+04 -1.26103e+05 3.16235e+04 -9.44792e+04 Temperature Pressure (bar) Constr. rmsd 3.02494e+02 1.81990e+01 2.01109e-04 DD step 23635499 load imb.: force 17.9% Step Time Lambda 23635500 472710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02253e+03 1.22882e+04 3.67920e+01 7.15655e+01 -9.10653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44049e+04 -1.51302e+04 -1.25181e+05 3.11448e+04 -9.40365e+04 Temperature Pressure (bar) Constr. rmsd 2.97916e+02 -6.16372e+01 1.88690e-04 DD step 23635999 load imb.: force 20.6% Step Time Lambda 23636000 472720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22800e+03 1.21060e+04 2.35188e+01 6.69095e+01 -9.12492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36695e+04 -1.51066e+04 -1.24601e+05 3.12069e+04 -9.33940e+04 Temperature Pressure (bar) Constr. rmsd 2.98509e+02 -5.40828e+01 1.94335e-04 DD step 23636499 load imb.: force 20.3% Step Time Lambda 23636500 472730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99978e+03 1.22826e+04 1.86173e+01 6.03487e+01 -9.11546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46140e+04 -1.51930e+04 -1.25600e+05 3.14676e+04 -9.41326e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 -7.44196e+01 1.87391e-04 DD step 23636999 load imb.: force 19.6% Step Time Lambda 23637000 472740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07009e+03 1.23857e+04 1.93972e+01 6.75393e+01 -9.13968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52421e+04 -1.52369e+04 -1.26333e+05 3.15989e+04 -9.47343e+04 Temperature Pressure (bar) Constr. rmsd 3.02259e+02 3.98524e+01 1.98008e-04 DD step 23637499 load imb.: force 18.5% Step Time Lambda 23637500 472750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16642e+03 1.23155e+04 3.41283e+01 6.26303e+01 -9.09552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51792e+04 -1.52961e+04 -1.25852e+05 3.13891e+04 -9.44626e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 2.78534e+01 1.91031e-04 DD step 23637999 load imb.: force 20.3% Step Time Lambda 23638000 472760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06505e+03 1.24172e+04 2.48762e+01 5.49370e+01 -9.07865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50861e+04 -1.53379e+04 -1.25648e+05 3.14851e+04 -9.41634e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 4.83641e+01 2.00624e-04 DD step 23638499 load imb.: force 18.9% Step Time Lambda 23638500 472770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12716e+03 1.22000e+04 1.41005e+01 5.79947e+01 -9.15406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46751e+04 -1.51916e+04 -1.26008e+05 3.11174e+04 -9.48907e+04 Temperature Pressure (bar) Constr. rmsd 2.97653e+02 -1.05114e+01 1.89804e-04 DD step 23638999 load imb.: force 18.6% Step Time Lambda 23639000 472780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90229e+03 1.20233e+04 3.36943e+01 5.72627e+01 -9.13684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47167e+04 -1.52147e+04 -1.26283e+05 3.17444e+04 -9.45389e+04 Temperature Pressure (bar) Constr. rmsd 3.03650e+02 -3.66044e+01 1.94979e-04 DD step 23639499 load imb.: force 20.1% Step Time Lambda 23639500 472790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14784e+03 1.22779e+04 3.61309e+01 7.05534e+01 -9.11756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48104e+04 -1.53636e+04 -1.25817e+05 3.14484e+04 -9.43687e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 8.04676e+01 1.98708e-04 DD step 23639999 load imb.: force 18.2% Step Time Lambda 23640000 472800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11448e+03 1.20884e+04 2.14648e+01 7.48635e+01 -9.06734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48136e+04 -1.52099e+04 -1.25398e+05 3.10857e+04 -9.43120e+04 Temperature Pressure (bar) Constr. rmsd 2.97350e+02 -2.72123e-01 1.94876e-04 DD step 23640499 load imb.: force 18.2% Step Time Lambda 23640500 472810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21357e+03 1.24141e+04 2.11782e+01 7.39927e+01 -9.11536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54391e+04 -1.55773e+04 -1.26447e+05 3.14492e+04 -9.49979e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 -2.93549e+01 1.92569e-04 DD step 23640999 load imb.: force 20.4% Step Time Lambda 23641000 472820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09560e+03 1.22315e+04 3.33453e+01 5.83445e+01 -9.13641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47359e+04 -1.52991e+04 -1.25980e+05 3.12731e+04 -9.47073e+04 Temperature Pressure (bar) Constr. rmsd 2.99142e+02 -1.21093e+01 1.95980e-04 DD step 23641499 load imb.: force 21.7% Step Time Lambda 23641500 472830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12677e+03 1.23331e+04 3.28625e+01 5.81678e+01 -9.03042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58974e+04 -1.55166e+04 -1.26167e+05 3.10328e+04 -9.51345e+04 Temperature Pressure (bar) Constr. rmsd 2.96844e+02 -6.22179e+01 1.89224e-04 DD step 23641999 load imb.: force 27.6% Step Time Lambda 23642000 472840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98150e+03 1.22841e+04 1.92911e+01 6.04481e+01 -9.11504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43700e+04 -1.52042e+04 -1.25379e+05 3.13080e+04 -9.40712e+04 Temperature Pressure (bar) Constr. rmsd 2.99476e+02 -8.28937e+01 2.02589e-04 DD step 23642499 load imb.: force 24.5% Step Time Lambda 23642500 472850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25020e+03 1.21621e+04 2.67692e+01 6.37955e+01 -9.11519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48602e+04 -1.52473e+04 -1.25757e+05 3.13555e+04 -9.44010e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 2.31628e+01 1.99422e-04 DD step 23642999 load imb.: force 20.9% Step Time Lambda 23643000 472860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12374e+03 1.25499e+04 3.47125e+01 5.94247e+01 -9.09630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49575e+04 -1.53323e+04 -1.25485e+05 3.17458e+04 -9.37393e+04 Temperature Pressure (bar) Constr. rmsd 3.03664e+02 6.76158e+01 1.98858e-04 DD step 23643499 load imb.: force 17.6% Step Time Lambda 23643500 472870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11241e+03 1.22852e+04 3.15338e+01 7.56628e+01 -9.12137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43762e+04 -1.53166e+04 -1.25402e+05 3.13366e+04 -9.40651e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 3.42209e+01 1.94085e-04 DD step 23643999 load imb.: force 22.4% Step Time Lambda 23644000 472880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09495e+03 1.23806e+04 3.12525e+01 7.06487e+01 -9.12136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49626e+04 -1.54223e+04 -1.26021e+05 3.12662e+04 -9.47550e+04 Temperature Pressure (bar) Constr. rmsd 2.99076e+02 8.13926e+01 2.01328e-04 DD step 23644499 load imb.: force 21.5% Step Time Lambda 23644500 472890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12894e+03 1.21626e+04 2.50232e+01 5.92947e+01 -9.15290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42865e+04 -1.52561e+04 -1.25696e+05 3.12599e+04 -9.44360e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 5.62061e+01 1.93676e-04 DD step 23644999 load imb.: force 17.5% Step Time Lambda 23645000 472900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22126e+03 1.22242e+04 2.91573e+01 5.01198e+01 -9.12459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45858e+04 -1.52413e+04 -1.25548e+05 3.13532e+04 -9.41950e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 -5.53604e+01 1.96915e-04 DD step 23645499 load imb.: force 17.8% Step Time Lambda 23645500 472910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08700e+03 1.22137e+04 2.46610e+01 5.89454e+01 -9.06953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48602e+04 -1.51751e+04 -1.25346e+05 3.12826e+04 -9.40637e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 2.66565e+01 1.82187e-04 DD step 23645999 load imb.: force 18.9% Step Time Lambda 23646000 472920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16279e+03 1.23425e+04 1.21602e+01 6.98818e+01 -9.10004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51369e+04 -1.53551e+04 -1.25905e+05 3.13205e+04 -9.45846e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 -5.64792e+01 1.89884e-04 DD step 23646499 load imb.: force 20.4% Step Time Lambda 23646500 472930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10795e+03 1.23172e+04 3.02602e+01 5.21690e+01 -9.13642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46161e+04 -1.52390e+04 -1.25712e+05 3.09835e+04 -9.47281e+04 Temperature Pressure (bar) Constr. rmsd 2.96372e+02 1.77244e+00 1.81962e-04 DD step 23646999 load imb.: force 20.3% Step Time Lambda 23647000 472940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12379e+03 1.21461e+04 3.12504e+01 4.99549e+01 -9.06377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48918e+04 -1.53174e+04 -1.25496e+05 3.19016e+04 -9.35941e+04 Temperature Pressure (bar) Constr. rmsd 3.05154e+02 8.14001e+01 2.02784e-04 DD step 23647499 load imb.: force 19.4% Step Time Lambda 23647500 472950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05224e+03 1.24027e+04 4.35686e+01 6.34619e+01 -9.13677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49518e+04 -1.53515e+04 -1.26109e+05 3.15627e+04 -9.45464e+04 Temperature Pressure (bar) Constr. rmsd 3.01912e+02 8.70498e+00 1.94634e-04 DD step 23647999 load imb.: force 18.4% Step Time Lambda 23648000 472960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15833e+03 1.21611e+04 2.57448e+01 6.63809e+01 -9.11450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45334e+04 -1.52288e+04 -1.25496e+05 3.15146e+04 -9.39811e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 7.75134e+01 1.95193e-04 DD step 23648499 load imb.: force 18.1% Step Time Lambda 23648500 472970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04881e+03 1.25123e+04 2.27505e+01 7.05581e+01 -9.15172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48524e+04 -1.52520e+04 -1.25967e+05 3.14215e+04 -9.45458e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 -9.73651e+01 2.01729e-04 DD step 23648999 load imb.: force 18.7% Step Time Lambda 23649000 472980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84137e+03 1.24652e+04 2.38922e+01 5.86327e+01 -9.13614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47849e+04 -1.51716e+04 -1.25929e+05 3.12592e+04 -9.46696e+04 Temperature Pressure (bar) Constr. rmsd 2.99009e+02 4.81052e+01 1.91423e-04 DD step 23649499 load imb.: force 19.8% Step Time Lambda 23649500 472990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86913e+03 1.21976e+04 3.73892e+01 6.09826e+01 -9.12931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.52585e+04 -1.26056e+05 3.12036e+04 -9.48528e+04 Temperature Pressure (bar) Constr. rmsd 2.98477e+02 4.41340e+01 2.01472e-04 DD step 23649999 load imb.: force 17.7% Step Time Lambda 23650000 473000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95851e+03 1.20786e+04 2.18217e+01 8.10350e+01 -9.16092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39228e+04 -1.50343e+04 -1.25426e+05 3.16135e+04 -9.38129e+04 Temperature Pressure (bar) Constr. rmsd 3.02399e+02 3.45857e+01 1.95966e-04 DD step 23650499 load imb.: force 16.8% Step Time Lambda 23650500 473010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07275e+03 1.22080e+04 2.86433e+01 6.37228e+01 -9.14208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42959e+04 -1.52011e+04 -1.25545e+05 3.14860e+04 -9.40587e+04 Temperature Pressure (bar) Constr. rmsd 3.01179e+02 -7.45547e+00 1.96946e-04 DD step 23650999 load imb.: force 18.8% Step Time Lambda 23651000 473020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05174e+03 1.23093e+04 3.53684e+01 7.03936e+01 -9.13853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48011e+04 -1.53237e+04 -1.26043e+05 3.14186e+04 -9.46246e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 1.77514e+01 1.91990e-04 DD step 23651499 load imb.: force 19.0% Step Time Lambda 23651500 473030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29683e+03 1.22665e+04 2.98180e+01 8.35015e+01 -9.15169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51272e+04 -1.52906e+04 -1.26258e+05 3.12671e+04 -9.49910e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 -5.76637e+01 1.94186e-04 DD step 23651999 load imb.: force 19.3% Step Time Lambda 23652000 473040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11203e+03 1.22590e+04 2.52757e+01 6.89326e+01 -9.11568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50813e+04 -1.54006e+04 -1.26173e+05 3.11626e+04 -9.50108e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 2.06342e+01 1.95829e-04 DD step 23652499 load imb.: force 23.0% Step Time Lambda 23652500 473050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00320e+03 1.25372e+04 5.25227e+01 5.68675e+01 -9.12410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55155e+04 -1.54238e+04 -1.26531e+05 3.19102e+04 -9.46204e+04 Temperature Pressure (bar) Constr. rmsd 3.05236e+02 1.46763e+01 1.93027e-04 DD step 23652999 load imb.: force 18.1% Step Time Lambda 23653000 473060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84113e+03 1.24016e+04 3.26491e+01 4.89554e+01 -9.10453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49068e+04 -1.51828e+04 -1.25811e+05 3.12760e+04 -9.45345e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 -4.89717e+01 2.08936e-04 DD step 23653499 load imb.: force 21.4% Step Time Lambda 23653500 473070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18640e+03 1.22534e+04 3.39794e+01 5.12170e+01 -9.18265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42247e+04 -1.53204e+04 -1.25847e+05 3.19652e+04 -9.38815e+04 Temperature Pressure (bar) Constr. rmsd 3.05762e+02 6.43055e+00 1.97774e-04 DD step 23653999 load imb.: force 19.4% Step Time Lambda 23654000 473080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08365e+03 1.22388e+04 2.80493e+01 7.90397e+01 -9.11717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50043e+04 -1.52555e+04 -1.26002e+05 3.14189e+04 -9.45830e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 4.04190e+01 1.87459e-04 DD step 23654499 load imb.: force 20.4% Step Time Lambda 23654500 473090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10961e+03 1.21182e+04 2.62484e+01 5.73282e+01 -9.11304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39399e+04 -1.52560e+04 -1.25015e+05 3.13202e+04 -9.36947e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 -6.78427e+01 2.04765e-04 DD step 23654999 load imb.: force 19.4% Step Time Lambda 23655000 473100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98094e+03 1.24198e+04 2.24909e+01 6.09139e+01 -9.11128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45107e+04 -1.52694e+04 -1.25409e+05 3.17026e+04 -9.37061e+04 Temperature Pressure (bar) Constr. rmsd 3.03251e+02 3.87347e+01 2.04954e-04 DD step 23655499 load imb.: force 18.3% Step Time Lambda 23655500 473110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04504e+03 1.25466e+04 1.35478e+01 5.72320e+01 -9.09270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51868e+04 -1.52913e+04 -1.25743e+05 3.10778e+04 -9.46649e+04 Temperature Pressure (bar) Constr. rmsd 2.97275e+02 -1.00660e+02 1.95811e-04 DD step 23655999 load imb.: force 18.1% Step Time Lambda 23656000 473120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08136e+03 1.20831e+04 1.78076e+01 7.28060e+01 -9.07465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46415e+04 -1.51248e+04 -1.25258e+05 3.14772e+04 -9.37806e+04 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 -1.95394e+01 1.97974e-04 DD step 23656499 load imb.: force 21.7% Step Time Lambda 23656500 473130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99769e+03 1.20555e+04 2.08826e+01 7.13907e+01 -9.12240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47335e+04 -1.52787e+04 -1.26091e+05 3.15316e+04 -9.45591e+04 Temperature Pressure (bar) Constr. rmsd 3.01615e+02 2.75916e+01 1.95304e-04 DD step 23656999 load imb.: force 18.4% Step Time Lambda 23657000 473140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97987e+03 1.23540e+04 3.99527e+01 4.90344e+01 -9.13981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50235e+04 -1.53201e+04 -1.26319e+05 3.09301e+04 -9.53887e+04 Temperature Pressure (bar) Constr. rmsd 2.95862e+02 -4.78493e+01 2.04920e-04 DD step 23657499 load imb.: force 18.7% Step Time Lambda 23657500 473150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96546e+03 1.23144e+04 3.69605e+01 6.21603e+01 -9.08168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44827e+04 -1.51977e+04 -1.25118e+05 3.17077e+04 -9.34106e+04 Temperature Pressure (bar) Constr. rmsd 3.03300e+02 -1.03837e+02 2.05620e-04 DD step 23657999 load imb.: force 22.4% Step Time Lambda 23658000 473160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86805e+03 1.25079e+04 2.68255e+01 8.11085e+01 -9.09413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60873e+04 -1.52706e+04 -1.26815e+05 3.16235e+04 -9.51919e+04 Temperature Pressure (bar) Constr. rmsd 3.02494e+02 6.54762e+01 2.02905e-04 DD step 23658499 load imb.: force 19.4% Step Time Lambda 23658500 473170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11161e+03 1.22698e+04 3.60104e+01 7.13081e+01 -9.09621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46630e+04 -1.52398e+04 -1.25376e+05 3.12547e+04 -9.41215e+04 Temperature Pressure (bar) Constr. rmsd 2.98966e+02 4.31494e+01 1.92423e-04 DD step 23658999 load imb.: force 21.3% Step Time Lambda 23659000 473180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11127e+03 1.20694e+04 3.04496e+01 6.55654e+01 -9.11013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49340e+04 -1.51566e+04 -1.25915e+05 3.12737e+04 -9.46415e+04 Temperature Pressure (bar) Constr. rmsd 2.99148e+02 2.85196e+01 1.91487e-04 DD step 23659499 load imb.: force 18.1% Step Time Lambda 23659500 473190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16153e+03 1.21290e+04 4.62370e+01 4.91007e+01 -9.07111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47404e+04 -1.53153e+04 -1.25381e+05 3.16377e+04 -9.37432e+04 Temperature Pressure (bar) Constr. rmsd 3.02630e+02 3.20165e+01 2.04308e-04 DD step 23659999 load imb.: force 18.9% Step Time Lambda 23660000 473200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03266e+03 1.21726e+04 3.53015e+01 5.25387e+01 -9.11000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46403e+04 -1.53481e+04 -1.25795e+05 3.09632e+04 -9.48321e+04 Temperature Pressure (bar) Constr. rmsd 2.96178e+02 3.59585e+01 1.80974e-04 DD step 23660499 load imb.: force 18.5% Step Time Lambda 23660500 473210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09529e+03 1.21455e+04 3.03686e+01 5.76838e+01 -9.10477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44188e+04 -1.52962e+04 -1.25434e+05 3.11688e+04 -9.42651e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 -1.39704e+02 2.05628e-04 DD step 23660999 load imb.: force 24.4% Step Time Lambda 23661000 473220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16633e+03 1.24640e+04 2.62843e+01 4.53607e+01 -9.14598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48506e+04 -1.52855e+04 -1.25894e+05 3.11891e+04 -9.47048e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 3.09377e+01 1.97332e-04 DD step 23661499 load imb.: force 21.5% Step Time Lambda 23661500 473230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08268e+03 1.22493e+04 2.79881e+01 5.97404e+01 -9.08848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47620e+04 -1.51422e+04 -1.25369e+05 3.16049e+04 -9.37645e+04 Temperature Pressure (bar) Constr. rmsd 3.02316e+02 1.10240e+02 1.98811e-04 DD step 23661999 load imb.: force 21.4% Step Time Lambda 23662000 473240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07970e+03 1.21489e+04 3.68295e+01 6.53061e+01 -9.07449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53254e+04 -1.51984e+04 -1.25938e+05 3.15918e+04 -9.43462e+04 Temperature Pressure (bar) Constr. rmsd 3.02191e+02 6.85238e+01 1.98067e-04 DD step 23662499 load imb.: force 21.5% Step Time Lambda 23662500 473250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96536e+03 1.21384e+04 3.23507e+01 6.81911e+01 -9.09183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49030e+04 -1.52335e+04 -1.25851e+05 3.15280e+04 -9.43225e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 2.15862e+01 1.95225e-04 DD step 23662999 load imb.: force 20.9% Step Time Lambda 23663000 473260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92633e+03 1.22675e+04 3.17143e+01 6.11521e+01 -9.13735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52328e+04 -1.52022e+04 -1.26522e+05 3.09133e+04 -9.56084e+04 Temperature Pressure (bar) Constr. rmsd 2.95701e+02 5.65314e+00 1.81664e-04 DD step 23663499 load imb.: force 17.5% Step Time Lambda 23663500 473270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00828e+03 1.22456e+04 3.67874e+01 6.21343e+01 -9.11812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45837e+04 -1.52359e+04 -1.25648e+05 3.14328e+04 -9.42152e+04 Temperature Pressure (bar) Constr. rmsd 3.00670e+02 -1.45927e+01 1.99334e-04 DD step 23663999 load imb.: force 22.1% Step Time Lambda 23664000 473280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07802e+03 1.23115e+04 3.13182e+01 5.15917e+01 -9.09289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45677e+04 -1.52793e+04 -1.25304e+05 3.13630e+04 -9.39405e+04 Temperature Pressure (bar) Constr. rmsd 3.00003e+02 -1.38373e+01 1.91994e-04 DD step 23664499 load imb.: force 20.2% Step Time Lambda 23664500 473290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06629e+03 1.22140e+04 2.44792e+01 5.54746e+01 -9.04394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50760e+04 -1.53344e+04 -1.25490e+05 3.12653e+04 -9.42244e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 3.46642e+01 1.93328e-04 DD step 23664999 load imb.: force 22.9% Step Time Lambda 23665000 473300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07772e+03 1.23320e+04 3.33615e+01 5.73153e+01 -9.16627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44791e+04 -1.52531e+04 -1.25895e+05 3.14904e+04 -9.44041e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 3.54726e+00 1.89513e-04 DD step 23665499 load imb.: force 19.0% Step Time Lambda 23665500 473310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90231e+03 1.22249e+04 2.61794e+01 5.71907e+01 -9.09685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47407e+04 -1.51801e+04 -1.25679e+05 3.08199e+04 -9.48589e+04 Temperature Pressure (bar) Constr. rmsd 2.94808e+02 -2.49306e+01 1.94759e-04 DD step 23665999 load imb.: force 17.5% Step Time Lambda 23666000 473320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08220e+03 1.21723e+04 2.18721e+01 6.42412e+01 -9.11928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47650e+04 -1.51525e+04 -1.25770e+05 3.15468e+04 -9.42228e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 5.28909e+01 2.00574e-04 DD step 23666499 load imb.: force 18.6% Step Time Lambda 23666500 473330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10602e+03 1.21259e+04 1.54157e+01 4.61017e+01 -9.14428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50766e+04 -1.52872e+04 -1.26513e+05 3.16102e+04 -9.49029e+04 Temperature Pressure (bar) Constr. rmsd 3.02367e+02 1.32862e+01 1.94664e-04 DD step 23666999 load imb.: force 20.1% Step Time Lambda 23667000 473340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93114e+03 1.20830e+04 1.68602e+01 6.11559e+01 -9.09859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51463e+04 -1.52312e+04 -1.26271e+05 3.08470e+04 -9.54242e+04 Temperature Pressure (bar) Constr. rmsd 2.95067e+02 3.14794e+01 1.94938e-04 DD step 23667499 load imb.: force 18.8% Step Time Lambda 23667500 473350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92162e+03 1.20915e+04 1.76239e+01 5.68462e+01 -9.09884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43513e+04 -1.52242e+04 -1.25476e+05 3.15989e+04 -9.38775e+04 Temperature Pressure (bar) Constr. rmsd 3.02259e+02 5.25805e+01 1.95850e-04 DD step 23667999 load imb.: force 18.4% Step Time Lambda 23668000 473360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04748e+03 1.24306e+04 2.14317e+01 6.43770e+01 -9.08842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55009e+04 -1.53695e+04 -1.26191e+05 3.14900e+04 -9.47006e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 -3.49227e+01 1.99406e-04 DD step 23668499 load imb.: force 20.3% Step Time Lambda 23668500 473370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94509e+03 1.21945e+04 1.88739e+01 8.55852e+01 -9.11399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47243e+04 -1.51588e+04 -1.25779e+05 3.12084e+04 -9.45706e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 1.75917e+01 1.91190e-04 DD step 23668999 load imb.: force 18.5% Step Time Lambda 23669000 473380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15121e+03 1.19795e+04 1.64930e+01 5.91818e+01 -9.15284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46646e+04 -1.52458e+04 -1.26232e+05 3.10451e+04 -9.51872e+04 Temperature Pressure (bar) Constr. rmsd 2.96962e+02 3.63981e+01 1.85553e-04 DD step 23669499 load imb.: force 19.1% Step Time Lambda 23669500 473390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09237e+03 1.24433e+04 4.00129e+01 3.25355e+01 -9.12993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49735e+04 -1.53983e+04 -1.26063e+05 3.15885e+04 -9.44744e+04 Temperature Pressure (bar) Constr. rmsd 3.02159e+02 6.12171e+00 1.92058e-04 DD step 23669999 load imb.: force 20.1% Step Time Lambda 23670000 473400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11399e+03 1.22455e+04 3.52866e+01 5.05299e+01 -9.04982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48610e+04 -1.52454e+04 -1.25159e+05 3.17176e+04 -9.34417e+04 Temperature Pressure (bar) Constr. rmsd 3.03394e+02 -1.14407e+01 2.04096e-04 DD step 23670499 load imb.: force 23.4% Step Time Lambda 23670500 473410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16652e+03 1.21246e+04 1.82958e+01 6.14875e+01 -9.09838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54368e+04 -1.52864e+04 -1.26336e+05 3.12382e+04 -9.50979e+04 Temperature Pressure (bar) Constr. rmsd 2.98808e+02 8.38489e+01 1.95459e-04 DD step 23670999 load imb.: force 18.5% Step Time Lambda 23671000 473420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95866e+03 1.24178e+04 4.10764e+01 5.40056e+01 -9.14954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52796e+04 -1.53225e+04 -1.26626e+05 3.11513e+04 -9.54748e+04 Temperature Pressure (bar) Constr. rmsd 2.97977e+02 -6.82032e+00 2.00016e-04 DD step 23671499 load imb.: force 20.0% Step Time Lambda 23671500 473430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86270e+03 1.20245e+04 2.53038e+01 4.83885e+01 -9.04570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45673e+04 -1.51065e+04 -1.25170e+05 3.09575e+04 -9.42123e+04 Temperature Pressure (bar) Constr. rmsd 2.96124e+02 -6.70515e+00 1.88762e-04 DD step 23671999 load imb.: force 25.1% Step Time Lambda 23672000 473440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35885e+03 1.23329e+04 2.76115e+01 7.15675e+01 -9.12328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50348e+04 -1.53364e+04 -1.25813e+05 3.10456e+04 -9.47674e+04 Temperature Pressure (bar) Constr. rmsd 2.96966e+02 2.02839e+01 2.15514e-04 DD step 23672499 load imb.: force 19.7% Step Time Lambda 23672500 473450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10030e+03 1.20147e+04 1.65546e+01 4.72778e+01 -9.10369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45414e+04 -1.52037e+04 -1.25603e+05 3.11174e+04 -9.44857e+04 Temperature Pressure (bar) Constr. rmsd 2.97654e+02 5.64981e-01 1.90131e-04 DD step 23672999 load imb.: force 17.2% Step Time Lambda 23673000 473460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06037e+03 1.23101e+04 3.59535e+01 6.02217e+01 -9.04346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50406e+04 -1.52236e+04 -1.25232e+05 3.13008e+04 -9.39314e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 2.07288e+01 1.89362e-04 DD step 23673499 load imb.: force 18.3% Step Time Lambda 23673500 473470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91900e+03 1.21720e+04 2.96568e+01 7.52494e+01 -9.08008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51237e+04 -1.51768e+04 -1.25905e+05 3.08804e+04 -9.50249e+04 Temperature Pressure (bar) Constr. rmsd 2.95386e+02 6.08751e+01 1.95105e-04 DD step 23673999 load imb.: force 18.4% Step Time Lambda 23674000 473480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89717e+03 1.22805e+04 2.66712e+01 6.83407e+01 -9.09411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57637e+04 -1.52933e+04 -1.26726e+05 3.16301e+04 -9.50954e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 3.42336e+01 1.86888e-04 DD step 23674499 load imb.: force 18.9% Step Time Lambda 23674500 473490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06476e+03 1.23342e+04 3.35639e+01 4.88235e+01 -9.07234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54127e+04 -1.54209e+04 -1.26076e+05 3.12789e+04 -9.47968e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 4.29840e+01 2.01921e-04 DD step 23674999 load imb.: force 18.3% Step Time Lambda 23675000 473500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02299e+03 1.23188e+04 3.40281e+01 5.77045e+01 -9.15937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53992e+04 -1.52835e+04 -1.26843e+05 3.18068e+04 -9.50360e+04 Temperature Pressure (bar) Constr. rmsd 3.04248e+02 4.57585e+00 1.90388e-04 DD step 23675499 load imb.: force 16.5% Step Time Lambda 23675500 473510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08651e+03 1.19851e+04 3.44892e+01 5.20372e+01 -9.09900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48203e+04 -1.51766e+04 -1.25829e+05 3.10248e+04 -9.48040e+04 Temperature Pressure (bar) Constr. rmsd 2.96767e+02 -2.81841e+01 1.84803e-04 DD step 23675999 load imb.: force 21.0% Step Time Lambda 23676000 473520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10982e+03 1.22866e+04 2.11229e+01 6.14670e+01 -9.10151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49686e+04 -1.52095e+04 -1.25714e+05 3.17520e+04 -9.39623e+04 Temperature Pressure (bar) Constr. rmsd 3.03723e+02 5.34581e+01 1.96156e-04 DD step 23676499 load imb.: force 17.2% Step Time Lambda 23676500 473530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26398e+03 1.22734e+04 3.00866e+01 5.48907e+01 -9.11064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51735e+04 -1.52802e+04 -1.25938e+05 3.15300e+04 -9.44077e+04 Temperature Pressure (bar) Constr. rmsd 3.01600e+02 6.28621e+01 1.94886e-04 DD step 23676999 load imb.: force 20.4% Step Time Lambda 23677000 473540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15886e+03 1.21504e+04 3.54389e+01 4.97056e+01 -9.11035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47044e+04 -1.51744e+04 -1.25588e+05 3.15749e+04 -9.40129e+04 Temperature Pressure (bar) Constr. rmsd 3.02030e+02 2.17396e+01 1.85937e-04 DD step 23677499 load imb.: force 21.1% Step Time Lambda 23677500 473550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13053e+03 1.21748e+04 2.83700e+01 7.78729e+01 -9.12116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52775e+04 -1.54188e+04 -1.26496e+05 3.14240e+04 -9.50724e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 8.05420e+01 1.97147e-04 DD step 23677999 load imb.: force 19.0% Step Time Lambda 23678000 473560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00338e+03 1.19842e+04 2.10681e+01 6.05843e+01 -9.09322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44090e+04 -1.51524e+04 -1.25424e+05 3.13907e+04 -9.40336e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 -6.76472e+01 1.91726e-04 DD step 23678499 load imb.: force 18.1% Step Time Lambda 23678500 473570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95602e+03 1.22689e+04 3.08841e+01 5.79297e+01 -9.16784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46223e+04 -1.51466e+04 -1.26134e+05 3.12491e+04 -9.48845e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 2.95585e+01 1.89656e-04 DD step 23678999 load imb.: force 18.3% Step Time Lambda 23679000 473580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12431e+03 1.21445e+04 3.12209e+01 6.93453e+01 -9.05807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49102e+04 -1.53301e+04 -1.25452e+05 3.15988e+04 -9.38529e+04 Temperature Pressure (bar) Constr. rmsd 3.02258e+02 1.15388e+02 1.96352e-04 DD step 23679499 load imb.: force 21.2% Step Time Lambda 23679500 473590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03278e+03 1.24242e+04 3.82762e+01 5.14624e+01 -9.09595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51461e+04 -1.53464e+04 -1.25905e+05 3.11585e+04 -9.47468e+04 Temperature Pressure (bar) Constr. rmsd 2.98047e+02 5.14334e+01 1.97518e-04 DD step 23679999 load imb.: force 19.4% Step Time Lambda 23680000 473600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89747e+03 1.23633e+04 2.50613e+01 5.24757e+01 -9.06515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49200e+04 -1.53560e+04 -1.25589e+05 3.15417e+04 -9.40475e+04 Temperature Pressure (bar) Constr. rmsd 3.01712e+02 -2.45932e+01 1.97118e-04 DD step 23680499 load imb.: force 17.8% Step Time Lambda 23680500 473610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12306e+03 1.23835e+04 3.75196e+01 8.54503e+01 -9.18305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47132e+04 -1.53306e+04 -1.26245e+05 3.13465e+04 -9.48981e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 3.09630e+00 2.03764e-04 DD step 23680999 load imb.: force 19.3% Step Time Lambda 23681000 473620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16236e+03 1.20777e+04 1.86484e+01 7.29932e+01 -9.12661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52655e+04 -1.52290e+04 -1.26429e+05 3.14180e+04 -9.50110e+04 Temperature Pressure (bar) Constr. rmsd 3.00528e+02 8.36117e+01 1.98021e-04 DD step 23681499 load imb.: force 21.4% Step Time Lambda 23681500 473630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13829e+03 1.22419e+04 6.22188e+01 6.14642e+01 -9.09768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50354e+04 -1.51617e+04 -1.25670e+05 3.12796e+04 -9.43904e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 -4.06501e+01 2.04544e-04 DD step 23681999 load imb.: force 23.1% Step Time Lambda 23682000 473640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03624e+03 1.23576e+04 3.09261e+01 5.07886e+01 -9.06662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53008e+04 -1.53107e+04 -1.25802e+05 3.15361e+04 -9.42661e+04 Temperature Pressure (bar) Constr. rmsd 3.01658e+02 3.61258e+01 1.92278e-04 DD step 23682499 load imb.: force 18.0% Step Time Lambda 23682500 473650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15110e+03 1.23800e+04 3.36550e+01 5.04756e+01 -9.10454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48694e+04 -1.52843e+04 -1.25584e+05 3.14763e+04 -9.41075e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 4.19355e+01 1.97737e-04 DD step 23682999 load imb.: force 19.8% Step Time Lambda 23683000 473660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91511e+03 1.24943e+04 3.70956e+01 5.53081e+01 -9.07315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53449e+04 -1.53279e+04 -1.25902e+05 3.11183e+04 -9.47841e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 -3.97628e+00 1.89057e-04 DD step 23683499 load imb.: force 19.5% Step Time Lambda 23683500 473670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11201e+03 1.22339e+04 4.97365e+01 6.22873e+01 -9.12733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44836e+04 -1.50589e+04 -1.25358e+05 3.13949e+04 -9.39629e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 2.92832e+01 1.90912e-04 DD step 23683999 load imb.: force 17.3% Step Time Lambda 23684000 473680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09309e+03 1.22748e+04 1.93493e+01 6.92272e+01 -9.11435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45057e+04 -1.52529e+04 -1.25446e+05 3.16161e+04 -9.38295e+04 Temperature Pressure (bar) Constr. rmsd 3.02424e+02 4.13623e+01 2.04166e-04 DD step 23684499 load imb.: force 22.5% Step Time Lambda 23684500 473690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97021e+03 1.24178e+04 4.18810e+01 7.10060e+01 -9.04243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49564e+04 -1.53869e+04 -1.25267e+05 3.15578e+04 -9.37090e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 -9.61688e+01 1.98402e-04 DD step 23684999 load imb.: force 19.0% Step Time Lambda 23685000 473700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97442e+03 1.21405e+04 2.80519e+01 6.29574e+01 -9.14482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45081e+04 -1.51476e+04 -1.25898e+05 3.14017e+04 -9.44964e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 -6.51754e+00 1.92836e-04 DD step 23685499 load imb.: force 17.5% Step Time Lambda 23685500 473710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30174e+03 1.22576e+04 3.41189e+01 6.88971e+01 -9.12454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49624e+04 -1.53311e+04 -1.25876e+05 3.15764e+04 -9.43001e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 1.88891e+01 2.08643e-04 DD step 23685999 load imb.: force 18.6% Step Time Lambda 23686000 473720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30627e+03 1.21855e+04 3.56752e+01 6.44687e+01 -9.15437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48822e+04 -1.53339e+04 -1.26168e+05 3.16619e+04 -9.45060e+04 Temperature Pressure (bar) Constr. rmsd 3.02862e+02 -3.88746e+00 2.04863e-04 DD step 23686499 load imb.: force 20.7% Step Time Lambda 23686500 473730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95791e+03 1.22455e+04 3.65701e+01 7.22045e+01 -9.08878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46543e+04 -1.52229e+04 -1.25453e+05 3.11553e+04 -9.42976e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 6.81600e+01 1.86201e-04 DD step 23686999 load imb.: force 19.9% Step Time Lambda 23687000 473740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10970e+03 1.23549e+04 2.39304e+01 7.77531e+01 -9.14012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49023e+04 -1.54490e+04 -1.26186e+05 3.13429e+04 -9.48433e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -4.71156e+01 1.98072e-04 DD step 23687499 load imb.: force 17.0% Step Time Lambda 23687500 473750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18150e+03 1.23025e+04 3.59181e+01 5.48617e+01 -9.10818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46683e+04 -1.52144e+04 -1.25390e+05 3.14388e+04 -9.39510e+04 Temperature Pressure (bar) Constr. rmsd 3.00728e+02 -3.89692e+01 1.96645e-04 DD step 23687999 load imb.: force 18.1% Step Time Lambda 23688000 473760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15103e+03 1.26418e+04 2.81017e+01 5.47018e+01 -9.09460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54802e+04 -1.53951e+04 -1.25946e+05 3.10159e+04 -9.49298e+04 Temperature Pressure (bar) Constr. rmsd 2.96683e+02 4.71731e-01 1.87230e-04 DD step 23688499 load imb.: force 17.7% Step Time Lambda 23688500 473770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25363e+03 1.22828e+04 2.10956e+01 5.20566e+01 -9.10318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47603e+04 -1.52579e+04 -1.25440e+05 3.13333e+04 -9.41071e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 1.95757e+01 1.94658e-04 DD step 23688999 load imb.: force 16.7% Step Time Lambda 23689000 473780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09104e+03 1.19646e+04 2.17573e+01 5.49712e+01 -9.17202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41193e+04 -1.51871e+04 -1.25894e+05 3.13196e+04 -9.45747e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 -1.44311e+01 1.96943e-04 DD step 23689499 load imb.: force 19.2% Step Time Lambda 23689500 473790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18261e+03 1.25187e+04 4.12958e+01 5.51254e+01 -9.11220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49556e+04 -1.54915e+04 -1.25771e+05 3.16557e+04 -9.41156e+04 Temperature Pressure (bar) Constr. rmsd 3.02802e+02 -2.82896e+01 2.11255e-04 DD step 23689999 load imb.: force 16.3% Step Time Lambda 23690000 473800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95952e+03 1.21557e+04 4.24185e+01 5.66254e+01 -9.07187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48935e+04 -1.52540e+04 -1.25652e+05 3.15114e+04 -9.41406e+04 Temperature Pressure (bar) Constr. rmsd 3.01422e+02 2.45803e+01 1.95948e-04 DD step 23690499 load imb.: force 24.2% Step Time Lambda 23690500 473810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20854e+03 1.24083e+04 3.36432e+01 6.97708e+01 -9.13319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46095e+04 -1.53196e+04 -1.25541e+05 3.13573e+04 -9.41835e+04 Temperature Pressure (bar) Constr. rmsd 2.99948e+02 -9.11740e+01 2.03474e-04 DD step 23690999 load imb.: force 20.3% Step Time Lambda 23691000 473820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14510e+03 1.21890e+04 2.71577e+01 5.97628e+01 -9.11336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44119e+04 -1.53111e+04 -1.25436e+05 3.15455e+04 -9.38900e+04 Temperature Pressure (bar) Constr. rmsd 3.01748e+02 -3.41177e+01 1.93510e-04 DD step 23691499 load imb.: force 23.4% Step Time Lambda 23691500 473830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09083e+03 1.22387e+04 3.29034e+01 5.37536e+01 -9.10913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46905e+04 -1.52678e+04 -1.25633e+05 3.10991e+04 -9.45343e+04 Temperature Pressure (bar) Constr. rmsd 2.97478e+02 -5.99038e+01 1.91285e-04 DD step 23691999 load imb.: force 23.5% Step Time Lambda 23692000 473840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09309e+03 1.23626e+04 4.12480e+01 6.14628e+01 -9.04405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.52705e+04 -1.24987e+05 3.15851e+04 -9.34022e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 1.41397e+00 2.02089e-04 DD step 23692499 load imb.: force 22.1% Step Time Lambda 23692500 473850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90188e+03 1.23697e+04 4.50634e+01 6.02325e+01 -9.11319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52345e+04 -1.51750e+04 -1.26165e+05 3.10988e+04 -9.50657e+04 Temperature Pressure (bar) Constr. rmsd 2.97475e+02 3.42719e+01 1.84975e-04 DD step 23692999 load imb.: force 19.3% Step Time Lambda 23693000 473860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83853e+03 1.21643e+04 3.70418e+01 4.66521e+01 -9.11435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46291e+04 -1.50462e+04 -1.25732e+05 3.12558e+04 -9.44764e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 8.51605e+01 1.80497e-04 DD step 23693499 load imb.: force 20.0% Step Time Lambda 23693500 473870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96169e+03 1.20657e+04 3.01933e+01 4.38561e+01 -9.13658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41352e+04 -1.49405e+04 -1.25340e+05 3.10639e+04 -9.42762e+04 Temperature Pressure (bar) Constr. rmsd 2.97141e+02 -4.76474e+01 2.00444e-04 DD step 23693999 load imb.: force 21.1% Step Time Lambda 23694000 473880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95687e+03 1.21252e+04 3.82579e+01 6.88994e+01 -9.10156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45637e+04 -1.52381e+04 -1.25628e+05 3.16104e+04 -9.40178e+04 Temperature Pressure (bar) Constr. rmsd 3.02369e+02 6.39203e+01 1.92969e-04 DD step 23694499 load imb.: force 17.9% Step Time Lambda 23694500 473890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96049e+03 1.21486e+04 3.36675e+01 7.25596e+01 -9.09616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39674e+04 -1.51054e+04 -1.24819e+05 3.15371e+04 -9.32819e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 1.90573e+01 1.90007e-04 DD step 23694999 load imb.: force 19.5% Step Time Lambda 23695000 473900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94057e+03 1.23547e+04 2.90169e+01 6.13565e+01 -9.12452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47753e+04 -1.51815e+04 -1.25816e+05 3.15254e+04 -9.42910e+04 Temperature Pressure (bar) Constr. rmsd 3.01555e+02 -8.98457e+01 1.92799e-04 DD step 23695499 load imb.: force 18.1% Step Time Lambda 23695500 473910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09170e+03 1.22740e+04 3.23040e+01 9.03708e+01 -9.13900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50787e+04 -1.53852e+04 -1.26365e+05 3.12108e+04 -9.51547e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 -4.46014e+01 1.93841e-04 DD step 23695999 load imb.: force 19.1% Step Time Lambda 23696000 473920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00104e+03 1.24429e+04 3.33421e+01 5.65272e+01 -9.12386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54397e+04 -1.52863e+04 -1.26431e+05 3.15263e+04 -9.49045e+04 Temperature Pressure (bar) Constr. rmsd 3.01565e+02 4.67960e+00 1.97826e-04 DD step 23696499 load imb.: force 20.1% Step Time Lambda 23696500 473930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04156e+03 1.23051e+04 2.80209e+01 5.94941e+01 -9.08324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49018e+04 -1.53151e+04 -1.25615e+05 3.15456e+04 -9.40695e+04 Temperature Pressure (bar) Constr. rmsd 3.01750e+02 5.48736e+01 1.96856e-04 DD step 23696999 load imb.: force 19.2% Step Time Lambda 23697000 473940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03167e+03 1.23395e+04 2.18832e+01 5.64429e+01 -9.07135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46939e+04 -1.52651e+04 -1.25223e+05 3.12319e+04 -9.39910e+04 Temperature Pressure (bar) Constr. rmsd 2.98749e+02 -9.12136e+01 1.85474e-04 DD step 23697499 load imb.: force 20.3% Step Time Lambda 23697500 473950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00049e+03 1.21805e+04 4.77488e+01 6.30967e+01 -9.10500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45578e+04 -1.52205e+04 -1.25537e+05 3.11905e+04 -9.43460e+04 Temperature Pressure (bar) Constr. rmsd 2.98352e+02 -1.60379e+01 2.01436e-04 DD step 23697999 load imb.: force 20.8% Step Time Lambda 23698000 473960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24522e+03 1.23065e+04 2.91295e+01 6.53263e+01 -9.16484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51089e+04 -1.53284e+04 -1.26440e+05 3.12126e+04 -9.52270e+04 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 -4.62030e+01 1.95915e-04 DD step 23698499 load imb.: force 21.0% Step Time Lambda 23698500 473970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06715e+03 1.24082e+04 3.77927e+01 5.10934e+01 -9.06626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51218e+04 -1.52287e+04 -1.25449e+05 3.12088e+04 -9.42401e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 1.26453e+02 1.96246e-04 DD step 23698999 load imb.: force 22.4% Step Time Lambda 23699000 473980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05177e+03 1.25111e+04 3.72615e+01 5.98364e+01 -9.11478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47335e+04 -1.52658e+04 -1.25487e+05 3.15056e+04 -9.39815e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 3.82877e+01 1.96746e-04 DD step 23699499 load imb.: force 19.6% Step Time Lambda 23699500 473990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10582e+03 1.20954e+04 2.09051e+01 5.31527e+01 -9.14132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47787e+04 -1.51587e+04 -1.26075e+05 3.16369e+04 -9.44384e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 -2.33571e+01 2.03076e-04 DD step 23699999 load imb.: force 21.0% Step Time Lambda 23700000 474000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93343e+03 1.24157e+04 3.81240e+01 7.71449e+01 -9.11193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46157e+04 -1.51319e+04 -1.25403e+05 3.13289e+04 -9.40736e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 6.99837e+00 1.97707e-04 DD step 23700499 load imb.: force 22.6% Step Time Lambda 23700500 474010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95379e+03 1.21996e+04 2.36754e+01 5.14924e+01 -9.11716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49926e+04 -1.51769e+04 -1.26113e+05 3.14974e+04 -9.46151e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 -4.83120e+00 1.86071e-04 DD step 23700999 load imb.: force 22.1% Step Time Lambda 23701000 474020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91551e+03 1.22474e+04 3.80742e+01 6.61937e+01 -9.09689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48246e+04 -1.51569e+04 -1.25683e+05 3.18962e+04 -9.37870e+04 Temperature Pressure (bar) Constr. rmsd 3.05103e+02 -6.63839e+00 1.99115e-04 DD step 23701499 load imb.: force 17.4% Step Time Lambda 23701500 474030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97955e+03 1.19785e+04 2.12950e+01 6.83371e+01 -9.10568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44520e+04 -1.51107e+04 -1.25572e+05 3.13156e+04 -9.42563e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 5.22032e+01 1.99915e-04 DD step 23701999 load imb.: force 19.6% Step Time Lambda 23702000 474040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96969e+03 1.23166e+04 3.67875e+01 6.65345e+01 -9.05697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48648e+04 -1.51940e+04 -1.25239e+05 3.21044e+04 -9.31345e+04 Temperature Pressure (bar) Constr. rmsd 3.07094e+02 5.32302e+01 2.01194e-04 DD step 23702499 load imb.: force 18.3% Step Time Lambda 23702500 474050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26670e+03 1.22762e+04 2.84987e+01 6.12697e+01 -9.15495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55071e+04 -1.52859e+04 -1.26710e+05 3.14650e+04 -9.52447e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 1.67615e+01 2.03732e-04 DD step 23702999 load imb.: force 22.7% Step Time Lambda 23703000 474060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11067e+03 1.23526e+04 3.41571e+01 4.33250e+01 -9.13525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45047e+04 -1.52964e+04 -1.25613e+05 3.12613e+04 -9.43516e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 -9.37044e+01 2.06051e-04 DD step 23703499 load imb.: force 22.1% Step Time Lambda 23703500 474070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01253e+03 1.23065e+04 4.13066e+01 7.46592e+01 -9.06226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49975e+04 -1.50595e+04 -1.25245e+05 3.13005e+04 -9.39440e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 -6.68874e+01 1.95455e-04 DD step 23703999 load imb.: force 21.1% Step Time Lambda 23704000 474080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16116e+03 1.21834e+04 2.76155e+01 5.21275e+01 -9.08289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50770e+04 -1.51334e+04 -1.25615e+05 3.07511e+04 -9.48640e+04 Temperature Pressure (bar) Constr. rmsd 2.94149e+02 1.43728e+01 1.88184e-04 DD step 23704499 load imb.: force 21.2% Step Time Lambda 23704500 474090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11316e+03 1.22820e+04 2.39091e+01 4.28056e+01 -9.10172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45431e+04 -1.52316e+04 -1.25330e+05 3.11282e+04 -9.42018e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 3.26926e+01 1.95791e-04 DD step 23704999 load imb.: force 23.8% Step Time Lambda 23705000 474100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14102e+03 1.24729e+04 1.91280e+01 6.02523e+01 -9.13930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50604e+04 -1.54002e+04 -1.26160e+05 3.09344e+04 -9.52259e+04 Temperature Pressure (bar) Constr. rmsd 2.95902e+02 -2.78133e+01 1.93499e-04 DD step 23705499 load imb.: force 25.1% Step Time Lambda 23705500 474110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06117e+03 1.23542e+04 3.28186e+01 5.66047e+01 -9.10109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44973e+04 -1.52860e+04 -1.25289e+05 3.11405e+04 -9.41490e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 4.45703e+01 1.88564e-04 DD step 23705999 load imb.: force 19.1% Step Time Lambda 23706000 474120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99572e+03 1.23968e+04 2.21880e+01 6.38861e+01 -9.13592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46538e+04 -1.51932e+04 -1.25728e+05 3.18523e+04 -9.38753e+04 Temperature Pressure (bar) Constr. rmsd 3.04682e+02 -3.97549e+01 2.05435e-04 DD step 23706499 load imb.: force 21.0% Step Time Lambda 23706500 474130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98366e+03 1.23009e+04 3.28352e+01 7.16928e+01 -9.12365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47830e+04 -1.51603e+04 -1.25791e+05 3.14788e+04 -9.43121e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 3.42699e+01 1.90754e-04 DD step 23706999 load imb.: force 19.8% Step Time Lambda 23707000 474140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02500e+03 1.25611e+04 3.78995e+01 7.62139e+01 -9.09126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49434e+04 -1.53475e+04 -1.25503e+05 3.07682e+04 -9.47351e+04 Temperature Pressure (bar) Constr. rmsd 2.94313e+02 6.76896e+01 2.03031e-04 DD step 23707499 load imb.: force 18.8% Step Time Lambda 23707500 474150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94984e+03 1.22826e+04 4.01753e+01 5.75943e+01 -9.08109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45986e+04 -1.52512e+04 -1.25330e+05 3.16010e+04 -9.37294e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 1.41424e+01 1.96095e-04 DD step 23707999 load imb.: force 18.6% Step Time Lambda 23708000 474160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11344e+03 1.21214e+04 3.30416e+01 7.06214e+01 -9.10324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41822e+04 -1.51500e+04 -1.25026e+05 3.06333e+04 -9.43928e+04 Temperature Pressure (bar) Constr. rmsd 2.93023e+02 -2.60920e+01 2.01432e-04 DD step 23708499 load imb.: force 19.1% Step Time Lambda 23708500 474170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07119e+03 1.22844e+04 2.44858e+01 6.99628e+01 -9.08418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51212e+04 -1.52799e+04 -1.25793e+05 3.11145e+04 -9.46784e+04 Temperature Pressure (bar) Constr. rmsd 2.97625e+02 7.06641e+01 1.87404e-04 DD step 23708999 load imb.: force 22.7% Step Time Lambda 23709000 474180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20943e+03 1.21278e+04 2.45359e+01 5.20086e+01 -9.14693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46871e+04 -1.52170e+04 -1.25960e+05 3.16688e+04 -9.42908e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 5.59786e+01 1.92688e-04 DD step 23709499 load imb.: force 18.1% Step Time Lambda 23709500 474190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22519e+03 1.22661e+04 2.35368e+01 7.57784e+01 -9.07436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54426e+04 -1.53317e+04 -1.25927e+05 3.16953e+04 -9.42320e+04 Temperature Pressure (bar) Constr. rmsd 3.03181e+02 -9.89691e+00 2.02344e-04 DD step 23709999 load imb.: force 20.8% Step Time Lambda 23710000 474200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21871e+03 1.21710e+04 2.86939e+01 5.53596e+01 -9.09290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50923e+04 -1.53255e+04 -1.25873e+05 3.14125e+04 -9.44606e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 2.47176e+01 1.98102e-04 DD step 23710499 load imb.: force 16.8% Step Time Lambda 23710500 474210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06295e+03 1.24017e+04 3.57047e+01 6.05754e+01 -9.11713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51400e+04 -1.52548e+04 -1.26005e+05 3.20291e+04 -9.39760e+04 Temperature Pressure (bar) Constr. rmsd 3.06374e+02 6.03509e+01 2.04998e-04 DD step 23710999 load imb.: force 23.2% Step Time Lambda 23711000 474220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92430e+03 1.23255e+04 3.86324e+01 4.19829e+01 -9.12517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51127e+04 -1.52603e+04 -1.26294e+05 3.10596e+04 -9.52347e+04 Temperature Pressure (bar) Constr. rmsd 2.97100e+02 4.18534e+01 1.98221e-04 DD step 23711499 load imb.: force 21.8% Step Time Lambda 23711500 474230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00645e+03 1.23797e+04 3.56679e+01 6.43767e+01 -9.09454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56830e+04 -1.55035e+04 -1.26646e+05 3.10668e+04 -9.55790e+04 Temperature Pressure (bar) Constr. rmsd 2.97169e+02 9.35018e+01 1.80017e-04 DD step 23711999 load imb.: force 22.4% Step Time Lambda 23712000 474240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92912e+03 1.22358e+04 3.80578e+01 7.23441e+01 -9.08040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53720e+04 -1.52918e+04 -1.26192e+05 3.08433e+04 -9.53491e+04 Temperature Pressure (bar) Constr. rmsd 2.95031e+02 8.55137e+01 2.00421e-04 DD step 23712499 load imb.: force 18.6% Step Time Lambda 23712500 474250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13474e+03 1.21055e+04 4.08833e+01 4.92783e+01 -9.11842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44319e+04 -1.51830e+04 -1.25469e+05 3.17839e+04 -9.36848e+04 Temperature Pressure (bar) Constr. rmsd 3.04028e+02 9.14211e+01 1.99698e-04 DD step 23712999 load imb.: force 18.3% Step Time Lambda 23713000 474260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91993e+03 1.21231e+04 4.37149e+01 6.90055e+01 -9.19859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43621e+04 -1.51829e+04 -1.26375e+05 3.09547e+04 -9.54203e+04 Temperature Pressure (bar) Constr. rmsd 2.96097e+02 -5.84893e+01 1.90045e-04 DD step 23713499 load imb.: force 18.0% Step Time Lambda 23713500 474270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91258e+03 1.22633e+04 5.19689e+01 5.26423e+01 -9.08402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56191e+04 -1.53641e+04 -1.26543e+05 3.17064e+04 -9.48365e+04 Temperature Pressure (bar) Constr. rmsd 3.03287e+02 -9.24821e+01 1.95596e-04 DD step 23713999 load imb.: force 19.3% Step Time Lambda 23714000 474280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03593e+03 1.21789e+04 2.70587e+01 6.66603e+01 -9.10954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40135e+04 -1.51022e+04 -1.24903e+05 3.18942e+04 -9.30083e+04 Temperature Pressure (bar) Constr. rmsd 3.05083e+02 -2.54911e+01 1.98849e-04 DD step 23714499 load imb.: force 19.6% Step Time Lambda 23714500 474290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00012e+03 1.22376e+04 3.94481e+01 7.31542e+01 -9.16981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48418e+04 -1.52130e+04 -1.26403e+05 3.10146e+04 -9.53880e+04 Temperature Pressure (bar) Constr. rmsd 2.96670e+02 2.25200e+00 1.97463e-04 DD step 23714999 load imb.: force 21.6% Step Time Lambda 23715000 474300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12053e+03 1.24578e+04 3.55824e+01 7.21258e+01 -9.12509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47407e+04 -1.54248e+04 -1.25730e+05 3.17190e+04 -9.40114e+04 Temperature Pressure (bar) Constr. rmsd 3.03408e+02 -1.73238e+01 1.91672e-04 DD step 23715499 load imb.: force 20.6% Step Time Lambda 23715500 474310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29785e+03 1.21568e+04 2.87837e+01 6.68499e+01 -9.11050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49426e+04 -1.52466e+04 -1.25744e+05 3.10573e+04 -9.46866e+04 Temperature Pressure (bar) Constr. rmsd 2.97078e+02 5.59084e+01 1.98953e-04 DD step 23715999 load imb.: force 22.6% Step Time Lambda 23716000 474320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07403e+03 1.21891e+04 4.41787e+01 8.20276e+01 -9.14404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41961e+04 -1.51391e+04 -1.25386e+05 3.15057e+04 -9.38807e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 -1.06025e+01 1.94149e-04 DD step 23716499 load imb.: force 21.6% Step Time Lambda 23716500 474330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99393e+03 1.20855e+04 4.70482e+01 8.02412e+01 -9.11870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44574e+04 -1.51835e+04 -1.25621e+05 3.12175e+04 -9.44036e+04 Temperature Pressure (bar) Constr. rmsd 2.98611e+02 -2.43622e+01 1.94007e-04 DD step 23716999 load imb.: force 19.5% Step Time Lambda 23717000 474340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00086e+03 1.22083e+04 4.03864e+01 4.66029e+01 -9.12084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48228e+04 -1.52526e+04 -1.25988e+05 3.11695e+04 -9.48181e+04 Temperature Pressure (bar) Constr. rmsd 2.98152e+02 -3.81457e+01 1.98405e-04 DD step 23717499 load imb.: force 18.6% Step Time Lambda 23717500 474350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12071e+03 1.21668e+04 1.74210e+01 4.81434e+01 -9.14555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43232e+04 -1.52606e+04 -1.25686e+05 3.11590e+04 -9.45273e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 2.55900e+01 1.85328e-04 DD step 23717999 load imb.: force 17.6% Step Time Lambda 23718000 474360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20120e+03 1.22346e+04 3.49895e+01 5.95872e+01 -9.11100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44943e+04 -1.53388e+04 -1.25413e+05 3.08802e+04 -9.45325e+04 Temperature Pressure (bar) Constr. rmsd 2.95384e+02 -7.83203e+01 1.90238e-04 DD step 23718499 load imb.: force 17.8% Step Time Lambda 23718500 474370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92328e+03 1.20843e+04 3.20933e+01 5.62177e+01 -9.10258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45431e+04 -1.51415e+04 -1.25615e+05 3.12560e+04 -9.43585e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 -3.12450e+01 1.78284e-04 DD step 23718999 load imb.: force 18.4% Step Time Lambda 23719000 474380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23966e+03 1.20237e+04 1.94089e+01 6.03983e+01 -9.15074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45419e+04 -1.52306e+04 -1.25937e+05 3.14957e+04 -9.44410e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 -3.15083e+01 1.98465e-04 DD step 23719499 load imb.: force 20.2% Step Time Lambda 23719500 474390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13464e+03 1.21741e+04 2.12698e+01 6.64291e+01 -9.14375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48754e+04 -1.52970e+04 -1.26213e+05 3.17063e+04 -9.45072e+04 Temperature Pressure (bar) Constr. rmsd 3.03286e+02 -3.17730e-01 2.02107e-04 DD step 23719999 load imb.: force 17.3% Step Time Lambda 23720000 474400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24194e+03 1.22760e+04 1.56047e+01 5.73338e+01 -9.16254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49581e+04 -1.54833e+04 -1.26476e+05 3.15466e+04 -9.49293e+04 Temperature Pressure (bar) Constr. rmsd 3.01758e+02 2.86358e+01 1.99713e-04 DD step 23720499 load imb.: force 18.8% Step Time Lambda 23720500 474410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19497e+03 1.21594e+04 3.65638e+01 4.76058e+01 -9.13986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50362e+04 -1.54313e+04 -1.26428e+05 3.09658e+04 -9.54618e+04 Temperature Pressure (bar) Constr. rmsd 2.96203e+02 4.06641e+01 2.02113e-04 DD step 23720999 load imb.: force 18.1% Step Time Lambda 23721000 474420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76826e+03 1.22579e+04 2.64176e+01 6.48805e+01 -9.14307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52547e+04 -1.51872e+04 -1.26755e+05 3.13540e+04 -9.54010e+04 Temperature Pressure (bar) Constr. rmsd 2.99916e+02 -3.52351e+01 2.04050e-04 DD step 23721499 load imb.: force 20.0% Step Time Lambda 23721500 474430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86681e+03 1.25019e+04 2.47117e+01 6.86701e+01 -9.10682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54340e+04 -1.53255e+04 -1.26366e+05 3.13415e+04 -9.50241e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 2.05531e+01 1.93255e-04 DD step 23721999 load imb.: force 17.6% Step Time Lambda 23722000 474440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03770e+03 1.21064e+04 3.35408e+01 5.33418e+01 -9.17007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.53001e+04 -1.26405e+05 3.17302e+04 -9.46752e+04 Temperature Pressure (bar) Constr. rmsd 3.03515e+02 -1.00137e+02 2.06296e-04 DD step 23722499 load imb.: force 17.8% Step Time Lambda 23722500 474450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03865e+03 1.20574e+04 3.27486e+01 6.73099e+01 -9.11480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48750e+04 -1.51753e+04 -1.26002e+05 3.14114e+04 -9.45908e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 4.69003e+01 2.02193e-04 DD step 23722999 load imb.: force 17.9% Step Time Lambda 23723000 474460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94789e+03 1.25954e+04 2.18580e+01 7.74041e+01 -9.09011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55427e+04 -1.54400e+04 -1.26241e+05 3.15705e+04 -9.46707e+04 Temperature Pressure (bar) Constr. rmsd 3.01987e+02 -4.24774e+01 2.00445e-04 DD step 23723499 load imb.: force 18.6% Step Time Lambda 23723500 474470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13772e+03 1.21157e+04 4.78471e+01 4.99964e+01 -9.11422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46477e+04 -1.52094e+04 -1.25648e+05 3.13027e+04 -9.43455e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 -1.11270e+01 2.01396e-04 DD step 23723999 load imb.: force 18.2% Step Time Lambda 23724000 474480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35841e+03 1.21129e+04 2.02943e+01 5.99077e+01 -9.10968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49469e+04 -1.53513e+04 -1.25844e+05 3.11432e+04 -9.47004e+04 Temperature Pressure (bar) Constr. rmsd 2.97900e+02 5.74787e+00 1.95370e-04 DD step 23724499 load imb.: force 18.0% Step Time Lambda 23724500 474490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98353e+03 1.21574e+04 3.93789e+01 4.43610e+01 -9.14803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47168e+04 -1.51441e+04 -1.26117e+05 3.13133e+04 -9.48032e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 1.93580e+01 1.89115e-04 DD step 23724999 load imb.: force 19.2% Step Time Lambda 23725000 474500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25222e+03 1.21664e+04 2.25189e+01 6.68574e+01 -9.13494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44918e+04 -1.52412e+04 -1.25574e+05 3.12092e+04 -9.43652e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 6.02103e+01 1.99426e-04 DD step 23725499 load imb.: force 17.3% Step Time Lambda 23725500 474510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01487e+03 1.22008e+04 3.10541e+01 7.44792e+01 -9.11639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52762e+04 -1.52216e+04 -1.26340e+05 3.14170e+04 -9.49235e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 6.21867e+00 1.91340e-04 DD step 23725999 load imb.: force 22.3% Step Time Lambda 23726000 474520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17423e+03 1.19679e+04 2.98270e+01 6.73242e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44313e+04 -1.51358e+04 -1.25518e+05 3.10638e+04 -9.44545e+04 Temperature Pressure (bar) Constr. rmsd 2.97140e+02 -7.00467e+00 1.81550e-04 DD step 23726499 load imb.: force 17.3% Step Time Lambda 23726500 474530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93250e+03 1.21797e+04 3.76528e+01 5.35253e+01 -9.15394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47320e+04 -1.51935e+04 -1.26261e+05 3.13175e+04 -9.49440e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 -3.64194e+01 1.88863e-04 DD step 23726999 load imb.: force 19.3% Step Time Lambda 23727000 474540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99285e+03 1.21656e+04 2.10386e+01 6.69515e+01 -9.12105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46739e+04 -1.51168e+04 -1.25755e+05 3.14119e+04 -9.43429e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 -1.38869e+01 2.13289e-04 DD step 23727499 load imb.: force 17.4% Step Time Lambda 23727500 474550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91704e+03 1.22807e+04 2.02132e+01 6.80216e+01 -9.13062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46138e+04 -1.52421e+04 -1.25876e+05 3.16621e+04 -9.42140e+04 Temperature Pressure (bar) Constr. rmsd 3.02864e+02 -7.31793e+00 1.95480e-04 DD step 23727999 load imb.: force 17.7% Step Time Lambda 23728000 474560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96882e+03 1.23289e+04 3.85735e+01 6.72763e+01 -9.07211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57179e+04 -1.51936e+04 -1.26229e+05 3.12791e+04 -9.49500e+04 Temperature Pressure (bar) Constr. rmsd 2.99200e+02 1.01910e+02 1.95023e-04 DD step 23728499 load imb.: force 18.0% Step Time Lambda 23728500 474570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10103e+03 1.23812e+04 2.54682e+01 6.74970e+01 -9.14089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50701e+04 -1.53703e+04 -1.26274e+05 3.10633e+04 -9.52110e+04 Temperature Pressure (bar) Constr. rmsd 2.97135e+02 -5.84737e+01 1.96426e-04 DD step 23728999 load imb.: force 19.8% Step Time Lambda 23729000 474580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86285e+03 1.23923e+04 2.70092e+01 4.98013e+01 -9.13578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53999e+04 -1.53093e+04 -1.26735e+05 3.13060e+04 -9.54290e+04 Temperature Pressure (bar) Constr. rmsd 2.99457e+02 3.81951e+01 1.89534e-04 DD step 23729499 load imb.: force 18.4% Step Time Lambda 23729500 474590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04417e+03 1.19912e+04 3.56435e+01 5.89732e+01 -9.17542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42568e+04 -1.50697e+04 -1.25951e+05 3.15349e+04 -9.44159e+04 Temperature Pressure (bar) Constr. rmsd 3.01647e+02 -1.34676e+01 2.01588e-04 DD step 23729999 load imb.: force 18.3% Step Time Lambda 23730000 474600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01793e+03 1.22546e+04 2.67771e+01 6.66283e+01 -9.05187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55920e+04 -1.52844e+04 -1.26029e+05 3.14588e+04 -9.45703e+04 Temperature Pressure (bar) Constr. rmsd 3.00919e+02 9.66120e+01 1.94836e-04 DD step 23730499 load imb.: force 18.3% Step Time Lambda 23730500 474610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20271e+03 1.22420e+04 2.39593e+01 5.59978e+01 -9.14547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46020e+04 -1.51230e+04 -1.25655e+05 3.18415e+04 -9.38136e+04 Temperature Pressure (bar) Constr. rmsd 3.04580e+02 1.60261e+02 2.02487e-04 DD step 23730999 load imb.: force 18.9% Step Time Lambda 23731000 474620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09349e+03 1.21950e+04 4.21350e+01 7.78952e+01 -9.13033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47976e+04 -1.53493e+04 -1.26042e+05 3.07374e+04 -9.53043e+04 Temperature Pressure (bar) Constr. rmsd 2.94018e+02 -4.39290e+01 1.89035e-04 DD step 23731499 load imb.: force 20.7% Step Time Lambda 23731500 474630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17421e+03 1.22767e+04 2.22695e+01 6.35601e+01 -9.10076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54735e+04 -1.53582e+04 -1.26303e+05 3.14876e+04 -9.48149e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 -5.22030e+01 1.95183e-04 DD step 23731999 load imb.: force 20.3% Step Time Lambda 23732000 474640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21002e+03 1.24465e+04 3.02838e+01 6.93758e+01 -9.17977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53544e+04 -1.54167e+04 -1.26813e+05 3.14493e+04 -9.53633e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 5.83801e+01 1.87032e-04 DD step 23732499 load imb.: force 20.2% Step Time Lambda 23732500 474650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13991e+03 1.22093e+04 4.87099e+01 5.12364e+01 -9.09470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50261e+04 -1.52909e+04 -1.25815e+05 3.13908e+04 -9.44241e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 5.75819e+01 1.92618e-04 DD step 23732999 load imb.: force 19.3% Step Time Lambda 23733000 474660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09920e+03 1.23086e+04 4.51588e+01 4.62071e+01 -9.09677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46711e+04 -1.53099e+04 -1.25450e+05 3.11138e+04 -9.43357e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 -3.52869e+00 1.98047e-04 DD step 23733499 load imb.: force 20.8% Step Time Lambda 23733500 474670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05047e+03 1.22881e+04 2.55918e+01 5.56438e+01 -9.08451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47955e+04 -1.53064e+04 -1.25527e+05 3.15241e+04 -9.40031e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 -8.78026e+01 2.01595e-04 DD step 23733999 load imb.: force 19.4% Step Time Lambda 23734000 474680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90345e+03 1.19606e+04 2.15116e+01 5.92121e+01 -9.12034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42471e+04 -1.51112e+04 -1.25617e+05 3.12811e+04 -9.43358e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 5.18257e+01 2.01560e-04 DD step 23734499 load imb.: force 16.5% Step Time Lambda 23734500 474690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18511e+03 1.22433e+04 3.79039e+01 6.77320e+01 -9.13078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47708e+04 -1.52617e+04 -1.25806e+05 3.09917e+04 -9.48145e+04 Temperature Pressure (bar) Constr. rmsd 2.96451e+02 -8.44896e+01 1.92159e-04 DD step 23734999 load imb.: force 19.6% Step Time Lambda 23735000 474700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95533e+03 1.22803e+04 3.25018e+01 5.94491e+01 -9.09922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49560e+04 -1.53659e+04 -1.25987e+05 3.15434e+04 -9.44432e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 -6.58372e+01 2.01437e-04 DD step 23735499 load imb.: force 20.4% Step Time Lambda 23735500 474710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05514e+03 1.23501e+04 3.57958e+01 6.44751e+01 -9.13846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46486e+04 -1.52724e+04 -1.25800e+05 3.16027e+04 -9.41975e+04 Temperature Pressure (bar) Constr. rmsd 3.02295e+02 -1.06781e+02 2.03222e-04 DD step 23735999 load imb.: force 19.7% Step Time Lambda 23736000 474720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07889e+03 1.24234e+04 2.26607e+01 6.59123e+01 -9.13693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47789e+04 -1.53018e+04 -1.25859e+05 3.13682e+04 -9.44909e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 -3.25358e+01 1.91156e-04 DD step 23736499 load imb.: force 19.3% Step Time Lambda 23736500 474730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16112e+03 1.23966e+04 2.73954e+01 5.33483e+01 -9.10755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54258e+04 -1.53434e+04 -1.26206e+05 3.12696e+04 -9.49365e+04 Temperature Pressure (bar) Constr. rmsd 2.99109e+02 -7.90337e+01 2.01320e-04 DD step 23736999 load imb.: force 18.1% Step Time Lambda 23737000 474740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30216e+03 1.24618e+04 3.53671e+01 5.34001e+01 -9.14048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45198e+04 -1.53365e+04 -1.25408e+05 3.09469e+04 -9.44615e+04 Temperature Pressure (bar) Constr. rmsd 2.96022e+02 -7.13968e+00 1.95954e-04 DD step 23737499 load imb.: force 18.6% Step Time Lambda 23737500 474750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19855e+03 1.24440e+04 2.95390e+01 5.56647e+01 -9.13487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46263e+04 -1.54511e+04 -1.25698e+05 3.10097e+04 -9.46886e+04 Temperature Pressure (bar) Constr. rmsd 2.96623e+02 4.24754e+01 2.06097e-04 DD step 23737999 load imb.: force 19.9% Step Time Lambda 23738000 474760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92043e+03 1.21977e+04 2.43254e+01 7.88544e+01 -9.10277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45867e+04 -1.53474e+04 -1.25740e+05 3.17299e+04 -9.40105e+04 Temperature Pressure (bar) Constr. rmsd 3.03512e+02 -1.56009e+01 2.02461e-04 DD step 23738499 load imb.: force 20.0% Step Time Lambda 23738500 474770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83010e+03 1.24278e+04 2.87002e+01 6.50028e+01 -9.08986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50904e+04 -1.52632e+04 -1.25901e+05 3.15504e+04 -9.43502e+04 Temperature Pressure (bar) Constr. rmsd 3.01795e+02 4.36891e+01 1.95576e-04 DD step 23738999 load imb.: force 18.6% Step Time Lambda 23739000 474780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06130e+03 1.20266e+04 3.31993e+01 7.41458e+01 -9.16463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41256e+04 -1.52482e+04 -1.25825e+05 3.10403e+04 -9.47846e+04 Temperature Pressure (bar) Constr. rmsd 2.96916e+02 6.88302e+01 1.96022e-04 DD step 23739499 load imb.: force 20.0% Step Time Lambda 23739500 474790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87156e+03 1.23775e+04 2.05654e+01 5.55424e+01 -9.10870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50924e+04 -1.53198e+04 -1.26174e+05 3.14475e+04 -9.47266e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 9.51509e+00 1.98576e-04 DD step 23739999 load imb.: force 19.1% Step Time Lambda 23740000 474800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24863e+03 1.21005e+04 3.86950e+01 7.70792e+01 -9.16408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43455e+04 -1.52016e+04 -1.25723e+05 3.11043e+04 -9.46187e+04 Temperature Pressure (bar) Constr. rmsd 2.97528e+02 2.79820e+01 1.94180e-04 DD step 23740499 load imb.: force 18.6% Step Time Lambda 23740500 474810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11373e+03 1.22664e+04 2.67148e+01 4.96333e+01 -9.09821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49904e+04 -1.53001e+04 -1.25816e+05 3.14895e+04 -9.43267e+04 Temperature Pressure (bar) Constr. rmsd 3.01212e+02 -2.74817e+01 1.94419e-04 DD step 23740999 load imb.: force 17.1% Step Time Lambda 23741000 474820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15602e+03 1.20168e+04 2.59533e+01 4.74293e+01 -9.12242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47541e+04 -1.50399e+04 -1.25772e+05 3.12940e+04 -9.44779e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 4.01331e+01 1.81346e-04 DD step 23741499 load imb.: force 18.6% Step Time Lambda 23741500 474830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09024e+03 1.21892e+04 2.38601e+01 6.08493e+01 -9.14892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44205e+04 -1.52998e+04 -1.25845e+05 3.10093e+04 -9.48359e+04 Temperature Pressure (bar) Constr. rmsd 2.96619e+02 -2.07272e+01 1.95854e-04 DD step 23741999 load imb.: force 19.7% Step Time Lambda 23742000 474840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06955e+03 1.21412e+04 3.00403e+01 4.48537e+01 -9.07919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48982e+04 -1.52121e+04 -1.25617e+05 3.15071e+04 -9.41094e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 5.40121e+01 2.02980e-04 DD step 23742499 load imb.: force 19.8% Step Time Lambda 23742500 474850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03401e+03 1.23243e+04 1.73693e+01 5.46338e+01 -9.08972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47364e+04 -1.53433e+04 -1.25547e+05 3.14897e+04 -9.40569e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 1.49277e+01 1.92157e-04 DD step 23742999 load imb.: force 18.6% Step Time Lambda 23743000 474860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33408e+03 1.19347e+04 2.71502e+01 5.82496e+01 -9.12149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43242e+04 -1.52902e+04 -1.25475e+05 3.12237e+04 -9.42515e+04 Temperature Pressure (bar) Constr. rmsd 2.98670e+02 -1.89452e+01 1.99007e-04 DD step 23743499 load imb.: force 18.7% Step Time Lambda 23743500 474870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25078e+03 1.23493e+04 2.81215e+01 5.60519e+01 -9.11236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51991e+04 -1.52809e+04 -1.25919e+05 3.17763e+04 -9.41431e+04 Temperature Pressure (bar) Constr. rmsd 3.03955e+02 3.36705e+00 1.92917e-04 DD step 23743999 load imb.: force 20.9% Step Time Lambda 23744000 474880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03191e+03 1.22680e+04 2.54832e+01 6.36705e+01 -9.05841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50547e+04 -1.52512e+04 -1.25501e+05 3.17363e+04 -9.37646e+04 Temperature Pressure (bar) Constr. rmsd 3.03573e+02 6.98688e+01 1.95948e-04 DD step 23744499 load imb.: force 18.9% Step Time Lambda 23744500 474890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98074e+03 1.22149e+04 3.62352e+01 5.85202e+01 -9.09175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43429e+04 -1.53805e+04 -1.25351e+05 3.14757e+04 -9.38748e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 2.69586e+01 1.88622e-04 DD step 23744999 load imb.: force 19.4% Step Time Lambda 23745000 474900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08679e+03 1.23630e+04 2.99840e+01 7.67065e+01 -9.16258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49630e+04 -1.52613e+04 -1.26294e+05 3.10233e+04 -9.52704e+04 Temperature Pressure (bar) Constr. rmsd 2.96753e+02 -2.97975e+01 1.91630e-04 DD step 23745499 load imb.: force 20.1% Step Time Lambda 23745500 474910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11157e+03 1.21786e+04 2.97886e+01 8.09259e+01 -9.09657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47976e+04 -1.52698e+04 -1.25632e+05 3.16353e+04 -9.39971e+04 Temperature Pressure (bar) Constr. rmsd 3.02607e+02 -1.03938e+02 1.87164e-04 DD step 23745999 load imb.: force 21.9% Step Time Lambda 23746000 474920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16914e+03 1.23576e+04 2.71476e+01 7.38609e+01 -9.12462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49123e+04 -1.52836e+04 -1.25814e+05 3.16248e+04 -9.41896e+04 Temperature Pressure (bar) Constr. rmsd 3.02506e+02 4.77807e+01 1.95893e-04 DD step 23746499 load imb.: force 17.5% Step Time Lambda 23746500 474930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00144e+03 1.23594e+04 2.25197e+01 6.25790e+01 -9.07360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52206e+04 -1.52805e+04 -1.25791e+05 3.13952e+04 -9.43961e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 3.86142e+01 1.93159e-04 DD step 23746999 load imb.: force 20.7% Step Time Lambda 23747000 474940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04611e+03 1.22614e+04 2.77386e+01 4.80616e+01 -9.12902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50321e+04 -1.52798e+04 -1.26219e+05 3.10435e+04 -9.51753e+04 Temperature Pressure (bar) Constr. rmsd 2.96946e+02 3.76809e+01 1.85985e-04 DD step 23747499 load imb.: force 19.0% Step Time Lambda 23747500 474950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09343e+03 1.22533e+04 5.37795e+01 6.99484e+01 -9.10702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50578e+04 -1.53107e+04 -1.25968e+05 3.14697e+04 -9.44986e+04 Temperature Pressure (bar) Constr. rmsd 3.01023e+02 -6.70998e-01 1.98931e-04 DD step 23747999 load imb.: force 20.0% Step Time Lambda 23748000 474960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97761e+03 1.24212e+04 2.48881e+01 6.02616e+01 -9.11285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50567e+04 -1.54578e+04 -1.26159e+05 3.15711e+04 -9.45879e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 -5.47497e-01 1.92800e-04 DD step 23748499 load imb.: force 17.1% Step Time Lambda 23748500 474970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05651e+03 1.22041e+04 2.94676e+01 7.80762e+01 -9.06857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54426e+04 -1.52425e+04 -1.26003e+05 3.16883e+04 -9.43142e+04 Temperature Pressure (bar) Constr. rmsd 3.03114e+02 1.66499e+02 2.03964e-04 DD step 23748999 load imb.: force 20.4% Step Time Lambda 23749000 474980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94535e+03 1.20934e+04 2.74595e+01 6.11684e+01 -9.13358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46916e+04 -1.51214e+04 -1.26021e+05 3.11556e+04 -9.48658e+04 Temperature Pressure (bar) Constr. rmsd 2.98018e+02 -3.24569e+01 1.93995e-04 DD step 23749499 load imb.: force 19.2% Step Time Lambda 23749500 474990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04351e+03 1.21522e+04 3.93191e+01 4.41116e+01 -9.14838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44216e+04 -1.52637e+04 -1.25890e+05 3.15084e+04 -9.43816e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 -5.34575e+01 1.92843e-04 DD step 23749999 load imb.: force 23.7% Step Time Lambda 23750000 475000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18360e+03 1.22771e+04 4.45585e+01 5.73116e+01 -9.05294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50079e+04 -1.54206e+04 -1.25395e+05 3.08685e+04 -9.45268e+04 Temperature Pressure (bar) Constr. rmsd 2.95272e+02 1.31125e+02 1.85488e-04 DD step 23750499 load imb.: force 19.7% Step Time Lambda 23750500 475010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27031e+03 1.21978e+04 3.53149e+01 7.41629e+01 -9.09022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43644e+04 -1.54431e+04 -1.25132e+05 3.15201e+04 -9.36120e+04 Temperature Pressure (bar) Constr. rmsd 3.01505e+02 -2.17367e+01 2.06288e-04 DD step 23750999 load imb.: force 17.8% Step Time Lambda 23751000 475020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08336e+03 1.23322e+04 3.24483e+01 6.38605e+01 -9.12887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52695e+04 -1.54040e+04 -1.26450e+05 3.11584e+04 -9.52920e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 2.12920e+01 1.87081e-04 DD step 23751499 load imb.: force 17.1% Step Time Lambda 23751500 475030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07009e+03 1.21107e+04 4.01376e+01 5.86330e+01 -9.10002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48958e+04 -1.52657e+04 -1.25882e+05 3.17312e+04 -9.41508e+04 Temperature Pressure (bar) Constr. rmsd 3.03525e+02 6.07464e+01 2.00299e-04 DD step 23751999 load imb.: force 21.0% Step Time Lambda 23752000 475040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00176e+03 1.21989e+04 2.56219e+01 4.75479e+01 -9.13740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45241e+04 -1.51253e+04 -1.25750e+05 3.15207e+04 -9.42290e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 2.60588e+00 1.98060e-04 DD step 23752499 load imb.: force 19.3% Step Time Lambda 23752500 475050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90551e+03 1.21441e+04 3.27764e+01 6.19408e+01 -9.11893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44804e+04 -1.51780e+04 -1.25703e+05 3.13210e+04 -9.43824e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 4.10414e+01 1.94368e-04 DD step 23752999 load imb.: force 18.2% Step Time Lambda 23753000 475060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95821e+03 1.22890e+04 3.04959e+01 4.12357e+01 -9.07093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46666e+04 -1.51862e+04 -1.25243e+05 3.13004e+04 -9.39428e+04 Temperature Pressure (bar) Constr. rmsd 2.99403e+02 4.89493e+01 1.82904e-04 DD step 23753499 load imb.: force 19.2% Step Time Lambda 23753500 475070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13740e+03 1.24041e+04 1.98826e+01 6.96036e+01 -9.09600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48893e+04 -1.53254e+04 -1.25544e+05 3.15947e+04 -9.39490e+04 Temperature Pressure (bar) Constr. rmsd 3.02219e+02 5.00640e+01 1.90543e-04 DD step 23753999 load imb.: force 18.2% Step Time Lambda 23754000 475080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03198e+03 1.23437e+04 5.30236e+01 6.21118e+01 -9.09871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48034e+04 -1.52367e+04 -1.25536e+05 3.10591e+04 -9.44774e+04 Temperature Pressure (bar) Constr. rmsd 2.97096e+02 -2.05279e+01 1.95779e-04 DD step 23754499 load imb.: force 20.9% Step Time Lambda 23754500 475090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25038e+03 1.22941e+04 3.14109e+01 5.00296e+01 -9.16960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53264e+04 -1.53352e+04 -1.26732e+05 3.12106e+04 -9.55211e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 2.26944e+01 1.85028e-04 DD step 23754999 load imb.: force 21.2% Step Time Lambda 23755000 475100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03463e+03 1.23623e+04 3.21795e+01 5.48897e+01 -9.14226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48187e+04 -1.53460e+04 -1.26103e+05 3.17242e+04 -9.43791e+04 Temperature Pressure (bar) Constr. rmsd 3.03458e+02 -2.84193e+01 1.95473e-04 DD step 23755499 load imb.: force 21.9% Step Time Lambda 23755500 475110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13055e+03 1.21262e+04 2.90726e+01 5.60221e+01 -9.08407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46564e+04 -1.52379e+04 -1.25393e+05 3.12288e+04 -9.41644e+04 Temperature Pressure (bar) Constr. rmsd 2.98718e+02 2.61948e+01 2.02488e-04 DD step 23755999 load imb.: force 19.5% Step Time Lambda 23756000 475120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17396e+03 1.21522e+04 2.81381e+01 5.44018e+01 -9.08803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44377e+04 -1.52078e+04 -1.25117e+05 3.10784e+04 -9.40386e+04 Temperature Pressure (bar) Constr. rmsd 2.97280e+02 9.85684e+00 1.94506e-04 DD step 23756499 load imb.: force 20.7% Step Time Lambda 23756500 475130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04695e+03 1.23321e+04 3.42151e+01 6.03003e+01 -9.05402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50802e+04 -1.52127e+04 -1.25359e+05 3.15698e+04 -9.37896e+04 Temperature Pressure (bar) Constr. rmsd 3.01981e+02 -1.32220e+01 2.01637e-04 DD step 23756999 load imb.: force 21.8% Step Time Lambda 23757000 475140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01389e+03 1.21877e+04 2.48929e+01 5.65158e+01 -9.03938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44698e+04 -1.51919e+04 -1.24773e+05 3.11500e+04 -9.36225e+04 Temperature Pressure (bar) Constr. rmsd 2.97965e+02 -1.88465e+01 2.00492e-04 DD step 23757499 load imb.: force 20.6% Step Time Lambda 23757500 475150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24147e+03 1.22397e+04 3.30558e+01 4.52481e+01 -9.13142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44058e+04 -1.52767e+04 -1.25437e+05 3.13065e+04 -9.41307e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 -7.40339e+00 1.89232e-04 DD step 23757999 load imb.: force 18.2% Step Time Lambda 23758000 475160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07067e+03 1.21202e+04 3.34166e+01 7.16949e+01 -9.13389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40596e+04 -1.51052e+04 -1.25208e+05 3.11770e+04 -9.40307e+04 Temperature Pressure (bar) Constr. rmsd 2.98223e+02 -4.41604e+01 1.97820e-04 DD step 23758499 load imb.: force 20.2% Step Time Lambda 23758500 475170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97572e+03 1.22848e+04 2.99830e+01 5.93495e+01 -9.16769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40679e+04 -1.51960e+04 -1.25591e+05 3.14735e+04 -9.41174e+04 Temperature Pressure (bar) Constr. rmsd 3.01060e+02 -1.33313e+02 1.92165e-04 DD step 23758999 load imb.: force 22.1% Step Time Lambda 23759000 475180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20246e+03 1.22898e+04 2.19712e+01 6.36037e+01 -9.12493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40541e+04 -1.52155e+04 -1.24941e+05 3.18325e+04 -9.31087e+04 Temperature Pressure (bar) Constr. rmsd 3.04493e+02 -7.30830e+01 2.09089e-04 DD step 23759499 load imb.: force 19.2% Step Time Lambda 23759500 475190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09810e+03 1.21400e+04 3.78148e+01 5.72753e+01 -9.11849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42452e+04 -1.51153e+04 -1.25212e+05 3.16396e+04 -9.35726e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 3.32253e+01 1.83353e-04 DD step 23759999 load imb.: force 18.6% Step Time Lambda 23760000 475200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22432e+03 1.24390e+04 4.76997e+01 6.93917e+01 -9.11801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49169e+04 -1.53383e+04 -1.25655e+05 3.14655e+04 -9.41894e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 1.79792e+01 1.97588e-04 DD step 23760499 load imb.: force 21.7% Step Time Lambda 23760500 475210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03649e+03 1.24291e+04 3.58325e+01 6.87685e+01 -9.08610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51916e+04 -1.53792e+04 -1.25862e+05 3.12596e+04 -9.46019e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 -8.65007e+01 1.98248e-04 DD step 23760999 load imb.: force 20.9% Step Time Lambda 23761000 475220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08044e+03 1.21339e+04 4.72529e+01 5.79086e+01 -9.14882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49450e+04 -1.52190e+04 -1.26333e+05 3.17134e+04 -9.46192e+04 Temperature Pressure (bar) Constr. rmsd 3.03354e+02 3.38413e+01 1.96012e-04 DD step 23761499 load imb.: force 20.7% Step Time Lambda 23761500 475230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21499e+03 1.22780e+04 3.11325e+01 5.20813e+01 -9.11645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52818e+04 -1.52167e+04 -1.26087e+05 3.13952e+04 -9.46916e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 -5.43521e+01 1.98045e-04 DD step 23761999 load imb.: force 19.8% Step Time Lambda 23762000 475240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02946e+03 1.23043e+04 3.25947e+01 5.73533e+01 -9.14614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49822e+04 -1.53048e+04 -1.26325e+05 3.11628e+04 -9.51619e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 -8.00050e+01 1.95701e-04 DD step 23762499 load imb.: force 19.6% Step Time Lambda 23762500 475250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10064e+03 1.23578e+04 3.84328e+01 5.76576e+01 -9.07468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53510e+04 -1.52603e+04 -1.25804e+05 3.15680e+04 -9.42356e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 7.55778e+01 1.96068e-04 DD step 23762999 load imb.: force 24.1% Step Time Lambda 23763000 475260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13795e+03 1.22795e+04 4.13539e+01 5.54859e+01 -9.11024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50263e+04 -1.52909e+04 -1.25905e+05 3.12213e+04 -9.46839e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 -4.00447e+01 1.88262e-04 DD step 23763499 load imb.: force 17.8% Step Time Lambda 23763500 475270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12228e+03 1.22670e+04 4.13223e+01 6.59732e+01 -9.12250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49153e+04 -1.51654e+04 -1.25809e+05 3.12368e+04 -9.45724e+04 Temperature Pressure (bar) Constr. rmsd 2.98795e+02 -2.52603e+01 1.92071e-04 DD step 23763999 load imb.: force 21.0% Step Time Lambda 23764000 475280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00075e+03 1.22506e+04 2.89695e+01 7.15068e+01 -9.14066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48609e+04 -1.52028e+04 -1.26118e+05 3.15883e+04 -9.45302e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 4.68212e+01 1.97050e-04 DD step 23764499 load imb.: force 19.6% Step Time Lambda 23764500 475290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94141e+03 1.22025e+04 3.17338e+01 3.23099e+01 -9.10350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48747e+04 -1.52304e+04 -1.25932e+05 3.13459e+04 -9.45863e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 3.00094e+01 2.05012e-04 DD step 23764999 load imb.: force 22.7% Step Time Lambda 23765000 475300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17989e+03 1.23824e+04 3.72795e+01 6.61719e+01 -9.07903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50265e+04 -1.53146e+04 -1.25466e+05 3.14477e+04 -9.40180e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 -5.41821e+01 1.96749e-04 DD step 23765499 load imb.: force 17.0% Step Time Lambda 23765500 475310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93293e+03 1.23968e+04 4.43409e+01 8.40843e+01 -9.14536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48734e+04 -1.51488e+04 -1.26018e+05 3.17023e+04 -9.43154e+04 Temperature Pressure (bar) Constr. rmsd 3.03248e+02 -6.84475e+01 2.02995e-04 DD step 23765999 load imb.: force 18.0% Step Time Lambda 23766000 475320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95304e+03 1.24237e+04 3.55194e+01 9.04711e+01 -9.14504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48433e+04 -1.53259e+04 -1.26117e+05 3.17121e+04 -9.44047e+04 Temperature Pressure (bar) Constr. rmsd 3.03342e+02 7.60928e+01 2.09135e-04 DD step 23766499 load imb.: force 20.2% Step Time Lambda 23766500 475330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20942e+03 1.19614e+04 2.10856e+01 5.56885e+01 -9.13140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45617e+04 -1.51417e+04 -1.25770e+05 3.16692e+04 -9.41005e+04 Temperature Pressure (bar) Constr. rmsd 3.02932e+02 -3.15413e+01 2.03447e-04 DD step 23766999 load imb.: force 18.7% Step Time Lambda 23767000 475340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90402e+03 1.22394e+04 3.89727e+01 5.36175e+01 -9.09507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52857e+04 -1.52539e+04 -1.26254e+05 3.15276e+04 -9.47267e+04 Temperature Pressure (bar) Constr. rmsd 3.01577e+02 -7.61386e+00 1.90030e-04 DD step 23767499 load imb.: force 19.4% Step Time Lambda 23767500 475350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07096e+03 1.24789e+04 2.51943e+01 6.63057e+01 -9.10020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55182e+04 -1.53757e+04 -1.26255e+05 3.13058e+04 -9.49488e+04 Temperature Pressure (bar) Constr. rmsd 2.99455e+02 8.29106e+01 2.01303e-04 DD step 23767999 load imb.: force 18.8% Step Time Lambda 23768000 475360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09174e+03 1.21894e+04 4.35739e+01 5.30621e+01 -9.06873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51669e+04 -1.51784e+04 -1.25655e+05 3.11489e+04 -9.45059e+04 Temperature Pressure (bar) Constr. rmsd 2.97954e+02 4.25223e+00 1.94562e-04 DD step 23768499 load imb.: force 18.9% Step Time Lambda 23768500 475370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01717e+03 1.21796e+04 2.80411e+01 4.74649e+01 -9.15123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46117e+04 -1.52148e+04 -1.26067e+05 3.14700e+04 -9.45966e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 7.54200e+00 2.01650e-04 DD step 23768999 load imb.: force 22.6% Step Time Lambda 23769000 475380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17550e+03 1.23655e+04 1.95079e+01 6.79386e+01 -9.12903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50557e+04 -1.53529e+04 -1.26070e+05 3.14374e+04 -9.46330e+04 Temperature Pressure (bar) Constr. rmsd 3.00714e+02 2.91555e+00 2.01192e-04 DD step 23769499 load imb.: force 21.0% Step Time Lambda 23769500 475390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19480e+03 1.24914e+04 2.99098e+01 8.34857e+01 -9.10037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55856e+04 -1.54816e+04 -1.26271e+05 3.13310e+04 -9.49403e+04 Temperature Pressure (bar) Constr. rmsd 2.99697e+02 5.62346e+00 1.88279e-04 DD step 23769999 load imb.: force 21.0% Step Time Lambda 23770000 475400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05025e+03 1.21642e+04 2.37921e+01 4.69487e+01 -9.09707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42605e+04 -1.51290e+04 -1.25075e+05 3.13477e+04 -9.37274e+04 Temperature Pressure (bar) Constr. rmsd 2.99856e+02 -2.33492e+01 1.96610e-04 DD step 23770499 load imb.: force 20.2% Step Time Lambda 23770500 475410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21221e+03 1.22392e+04 3.36313e+01 8.34139e+01 -9.15452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48080e+04 -1.51036e+04 -1.25888e+05 3.15479e+04 -9.43405e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 1.79990e+02 1.88343e-04 DD step 23770999 load imb.: force 21.0% Step Time Lambda 23771000 475420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04616e+03 1.23533e+04 3.26768e+01 6.06056e+01 -9.16206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51625e+04 -1.53385e+04 -1.26629e+05 3.16037e+04 -9.50251e+04 Temperature Pressure (bar) Constr. rmsd 3.02305e+02 2.52952e+01 1.91964e-04 DD step 23771499 load imb.: force 20.1% Step Time Lambda 23771500 475430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19713e+03 1.24308e+04 3.20325e+01 6.56452e+01 -9.15123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54870e+04 -1.55126e+04 -1.26786e+05 3.13314e+04 -9.54549e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 2.52245e+01 1.99297e-04 DD step 23771999 load imb.: force 22.0% Step Time Lambda 23772000 475440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41928e+03 1.22504e+04 2.23325e+01 6.64550e+01 -9.11002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44425e+04 -1.53905e+04 -1.25175e+05 3.10866e+04 -9.40881e+04 Temperature Pressure (bar) Constr. rmsd 2.97359e+02 -8.62985e+01 1.91949e-04 DD step 23772499 load imb.: force 18.7% Step Time Lambda 23772500 475450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02178e+03 1.24578e+04 2.32772e+01 5.78050e+01 -9.11080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52783e+04 -1.52919e+04 -1.26118e+05 3.13611e+04 -9.47565e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 -5.00900e+01 1.96049e-04 DD step 23772999 load imb.: force 19.5% Step Time Lambda 23773000 475460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98744e+03 1.20831e+04 2.73930e+01 4.90195e+01 -9.11383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48797e+04 -1.52051e+04 -1.26076e+05 3.09630e+04 -9.51131e+04 Temperature Pressure (bar) Constr. rmsd 2.96176e+02 -5.58279e+01 1.93560e-04 DD step 23773499 load imb.: force 19.4% Step Time Lambda 23773500 475470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09376e+03 1.25329e+04 2.65254e+01 5.70582e+01 -9.10219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50888e+04 -1.54096e+04 -1.25810e+05 3.13297e+04 -9.44804e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 9.08087e+01 1.99794e-04 DD step 23773999 load imb.: force 20.4% Step Time Lambda 23774000 475480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07247e+03 1.22657e+04 4.62097e+01 8.09161e+01 -9.08269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54106e+04 -1.52970e+04 -1.26069e+05 3.14237e+04 -9.46455e+04 Temperature Pressure (bar) Constr. rmsd 3.00583e+02 1.39329e+01 1.98054e-04 DD step 23774499 load imb.: force 19.9% Step Time Lambda 23774500 475490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90365e+03 1.21821e+04 2.70965e+01 5.76441e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40024e+04 -1.51371e+04 -1.25074e+05 3.13698e+04 -9.37045e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 -7.50826e+01 1.96274e-04 DD step 23774999 load imb.: force 21.6% Step Time Lambda 23775000 475500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95667e+03 1.21488e+04 1.91830e+01 6.72452e+01 -9.04401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47067e+04 -1.52322e+04 -1.25187e+05 3.11585e+04 -9.40286e+04 Temperature Pressure (bar) Constr. rmsd 2.98046e+02 1.17122e+02 1.85837e-04 DD step 23775499 load imb.: force 18.1% Step Time Lambda 23775500 475510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95533e+03 1.21438e+04 1.89956e+01 7.49915e+01 -9.12358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43258e+04 -1.52448e+04 -1.25613e+05 3.13837e+04 -9.42296e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 7.10246e+01 2.09109e-04 DD step 23775999 load imb.: force 22.3% Step Time Lambda 23776000 475520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03099e+03 1.24256e+04 3.71841e+01 6.86789e+01 -9.11956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51491e+04 -1.53501e+04 -1.26132e+05 3.13532e+04 -9.47791e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 -4.74223e+01 1.98337e-04 DD step 23776499 load imb.: force 19.7% Step Time Lambda 23776500 475530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04712e+03 1.23548e+04 2.84200e+01 4.76200e+01 -9.10066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47045e+04 -1.52197e+04 -1.25453e+05 3.12568e+04 -9.41961e+04 Temperature Pressure (bar) Constr. rmsd 2.98986e+02 -3.13697e+01 1.87935e-04 DD step 23776999 load imb.: force 22.0% Step Time Lambda 23777000 475540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07347e+03 1.21752e+04 2.92914e+01 5.54104e+01 -9.16824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45493e+04 -1.51318e+04 -1.26030e+05 3.14904e+04 -9.45398e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 -1.16319e+02 2.03001e-04 DD step 23777499 load imb.: force 20.9% Step Time Lambda 23777500 475550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26398e+03 1.21127e+04 2.78906e+01 5.20780e+01 -9.10077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48326e+04 -1.52624e+04 -1.25646e+05 3.16120e+04 -9.40341e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 1.67773e+00 1.99566e-04 DD step 23777999 load imb.: force 19.3% Step Time Lambda 23778000 475560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16617e+03 1.24085e+04 2.59871e+01 6.67291e+01 -9.12448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50286e+04 -1.53384e+04 -1.25944e+05 3.11832e+04 -9.47612e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 6.58466e+01 1.93358e-04 DD step 23778499 load imb.: force 17.1% Step Time Lambda 23778500 475570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07065e+03 1.21565e+04 3.36474e+01 6.48291e+01 -9.13078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.51955e+04 -1.25901e+05 3.08877e+04 -9.50134e+04 Temperature Pressure (bar) Constr. rmsd 2.95456e+02 5.03741e+01 1.78733e-04 DD step 23778999 load imb.: force 19.8% Step Time Lambda 23779000 475580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07161e+03 1.23385e+04 2.18149e+01 8.55895e+01 -9.10126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47309e+04 -1.51963e+04 -1.25422e+05 3.12582e+04 -9.41642e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 -1.20485e+02 1.88589e-04 DD step 23779499 load imb.: force 17.6% Step Time Lambda 23779500 475590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12523e+03 1.21949e+04 2.31006e+01 5.57402e+01 -9.14409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52204e+04 -1.52168e+04 -1.26479e+05 3.13748e+04 -9.51044e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 6.47541e+00 1.90037e-04 DD step 23779999 load imb.: force 17.5% Step Time Lambda 23780000 475600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16067e+03 1.21629e+04 1.22689e+01 8.44937e+01 -9.08496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51194e+04 -1.51097e+04 -1.25658e+05 3.11719e+04 -9.44864e+04 Temperature Pressure (bar) Constr. rmsd 2.98175e+02 1.14748e+02 1.91951e-04 DD step 23780499 load imb.: force 18.2% Step Time Lambda 23780500 475610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05510e+03 1.22641e+04 1.74654e+01 6.88900e+01 -9.08116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48641e+04 -1.51373e+04 -1.25407e+05 3.18917e+04 -9.35156e+04 Temperature Pressure (bar) Constr. rmsd 3.05060e+02 -4.60567e+01 1.96635e-04 DD step 23780999 load imb.: force 18.2% Step Time Lambda 23781000 475620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13989e+03 1.21561e+04 2.60694e+01 8.54040e+01 -9.10872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44462e+04 -1.51878e+04 -1.25314e+05 3.08704e+04 -9.44434e+04 Temperature Pressure (bar) Constr. rmsd 2.95291e+02 6.94949e+01 1.98112e-04 DD step 23781499 load imb.: force 19.1% Step Time Lambda 23781500 475630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13090e+03 1.21947e+04 2.22059e+01 7.40056e+01 -9.13576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45370e+04 -1.51900e+04 -1.25663e+05 3.19199e+04 -9.37428e+04 Temperature Pressure (bar) Constr. rmsd 3.05330e+02 4.64597e+01 1.96838e-04 DD step 23781999 load imb.: force 17.5% Step Time Lambda 23782000 475640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97193e+03 1.22453e+04 3.03212e+01 7.03328e+01 -9.10462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44766e+04 -1.51291e+04 -1.25334e+05 3.14814e+04 -9.38526e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 1.95236e+01 1.99486e-04 DD step 23782499 load imb.: force 19.8% Step Time Lambda 23782500 475650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41377e+03 1.22969e+04 2.69478e+01 6.44782e+01 -9.14840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47753e+04 -1.52500e+04 -1.25707e+05 3.13412e+04 -9.43661e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 2.97349e+01 1.86605e-04 DD step 23782999 load imb.: force 16.6% Step Time Lambda 23783000 475660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22846e+03 1.22582e+04 2.65796e+01 6.41970e+01 -9.10639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50616e+04 -1.52575e+04 -1.25806e+05 3.15276e+04 -9.42780e+04 Temperature Pressure (bar) Constr. rmsd 3.01577e+02 4.41511e+01 1.94199e-04 DD step 23783499 load imb.: force 22.3% Step Time Lambda 23783500 475670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19517e+03 1.23268e+04 2.96856e+01 6.34104e+01 -9.13309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47695e+04 -1.53692e+04 -1.25854e+05 3.13667e+04 -9.44878e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 -7.46562e+01 1.91562e-04 DD step 23783999 load imb.: force 21.7% Step Time Lambda 23784000 475680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99407e+03 1.21406e+04 2.80482e+01 7.10815e+01 -9.12006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47077e+04 -1.52651e+04 -1.25940e+05 3.09482e+04 -9.49913e+04 Temperature Pressure (bar) Constr. rmsd 2.96035e+02 2.95672e+00 2.00327e-04 DD step 23784499 load imb.: force 20.3% Step Time Lambda 23784500 475690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23186e+03 1.24320e+04 2.17887e+01 6.33181e+01 -9.15933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52619e+04 -1.54128e+04 -1.26519e+05 3.13532e+04 -9.51660e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 4.34003e+01 2.11458e-04 DD step 23784999 load imb.: force 19.1% Step Time Lambda 23785000 475700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06026e+03 1.23863e+04 3.17260e+01 6.08088e+01 -9.09412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45847e+04 -1.52653e+04 -1.25252e+05 3.08048e+04 -9.44472e+04 Temperature Pressure (bar) Constr. rmsd 2.94662e+02 -4.19526e+01 1.92934e-04 DD step 23785499 load imb.: force 17.8% Step Time Lambda 23785500 475710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91106e+03 1.22162e+04 2.64009e+01 5.99228e+01 -9.09909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50097e+04 -1.51614e+04 -1.25948e+05 3.09653e+04 -9.49832e+04 Temperature Pressure (bar) Constr. rmsd 2.96198e+02 1.04790e+01 2.01043e-04 DD step 23785999 load imb.: force 22.2% Step Time Lambda 23786000 475720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99033e+03 1.22749e+04 2.25215e+01 7.31583e+01 -9.11835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44392e+04 -1.53738e+04 -1.25636e+05 3.12559e+04 -9.43798e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 -7.48981e+01 1.90839e-04 DD step 23786499 load imb.: force 18.3% Step Time Lambda 23786500 475730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20932e+03 1.22486e+04 2.68367e+01 7.45576e+01 -9.12565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47031e+04 -1.54215e+04 -1.25822e+05 3.12961e+04 -9.45258e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 7.80620e+00 1.96090e-04 DD step 23786999 load imb.: force 22.4% Step Time Lambda 23787000 475740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10759e+03 1.23077e+04 1.99078e+01 5.06953e+01 -9.11895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50223e+04 -1.52807e+04 -1.26006e+05 3.12163e+04 -9.47902e+04 Temperature Pressure (bar) Constr. rmsd 2.98599e+02 -1.89386e+01 1.83345e-04 DD step 23787499 load imb.: force 20.0% Step Time Lambda 23787500 475750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18855e+03 1.23057e+04 2.22543e+01 7.02700e+01 -9.14271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46231e+04 -1.52647e+04 -1.25728e+05 3.10055e+04 -9.47226e+04 Temperature Pressure (bar) Constr. rmsd 2.96583e+02 6.73140e+01 1.92378e-04 DD step 23787999 load imb.: force 18.0% Step Time Lambda 23788000 475760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19015e+03 1.26088e+04 3.93521e+01 6.15031e+01 -9.11426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51724e+04 -1.53646e+04 -1.25780e+05 3.17206e+04 -9.40593e+04 Temperature Pressure (bar) Constr. rmsd 3.03423e+02 1.89772e+01 1.92803e-04 DD step 23788499 load imb.: force 21.8% Step Time Lambda 23788500 475770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11348e+03 1.23710e+04 2.85377e+01 4.78385e+01 -9.09776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42805e+04 -1.52386e+04 -1.24936e+05 3.14780e+04 -9.34578e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 -9.07942e+01 1.98647e-04 DD step 23788999 load imb.: force 17.7% Step Time Lambda 23789000 475780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07093e+03 1.20913e+04 3.01030e+01 5.93946e+01 -9.16230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45829e+04 -1.52405e+04 -1.26195e+05 3.14444e+04 -9.47503e+04 Temperature Pressure (bar) Constr. rmsd 3.00781e+02 -2.74254e-01 1.96724e-04 DD step 23789499 load imb.: force 21.1% Step Time Lambda 23789500 475790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28398e+03 1.20738e+04 3.07794e+01 5.10075e+01 -9.15352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48978e+04 -1.52830e+04 -1.26277e+05 3.11188e+04 -9.51577e+04 Temperature Pressure (bar) Constr. rmsd 2.97667e+02 -2.42230e+01 1.89825e-04 DD step 23789999 load imb.: force 24.4% Step Time Lambda 23790000 475800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25815e+03 1.23303e+04 3.19248e+01 5.44447e+01 -9.14439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49997e+04 -1.53378e+04 -1.26107e+05 3.10992e+04 -9.50073e+04 Temperature Pressure (bar) Constr. rmsd 2.97479e+02 -3.40830e+01 1.93819e-04 DD step 23790499 load imb.: force 23.6% Step Time Lambda 23790500 475810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03803e+03 1.23287e+04 3.03377e+01 5.12685e+01 -9.17644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48184e+04 -1.53872e+04 -1.26522e+05 3.10582e+04 -9.54635e+04 Temperature Pressure (bar) Constr. rmsd 2.97087e+02 2.85233e+01 2.01858e-04 DD step 23790999 load imb.: force 24.0% Step Time Lambda 23791000 475820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05991e+03 1.23071e+04 3.31219e+01 6.63632e+01 -9.16298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45085e+04 -1.52497e+04 -1.25922e+05 3.12895e+04 -9.46321e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 -3.68697e+01 1.86536e-04 DD step 23791499 load imb.: force 21.3% Step Time Lambda 23791500 475830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17465e+03 1.21315e+04 2.17483e+01 5.85133e+01 -9.18217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45731e+04 -1.52381e+04 -1.26246e+05 3.11579e+04 -9.50886e+04 Temperature Pressure (bar) Constr. rmsd 2.98040e+02 -2.19826e+01 1.92554e-04 DD step 23791999 load imb.: force 19.4% Step Time Lambda 23792000 475840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97138e+03 1.22674e+04 3.13411e+01 7.51188e+01 -9.10995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47742e+04 -1.52934e+04 -1.25822e+05 3.19792e+04 -9.38427e+04 Temperature Pressure (bar) Constr. rmsd 3.05897e+02 1.19920e+02 2.16171e-04 DD step 23792499 load imb.: force 20.0% Step Time Lambda 23792500 475850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78893e+03 1.24063e+04 2.55658e+01 4.62400e+01 -9.07439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50157e+04 -1.53202e+04 -1.25813e+05 3.12057e+04 -9.46070e+04 Temperature Pressure (bar) Constr. rmsd 2.98498e+02 5.94317e+01 1.89981e-04 DD step 23792999 load imb.: force 17.9% Step Time Lambda 23793000 475860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10978e+03 1.23407e+04 1.89079e+01 5.07267e+01 -9.09524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48124e+04 -1.53805e+04 -1.25625e+05 3.19505e+04 -9.36747e+04 Temperature Pressure (bar) Constr. rmsd 3.05622e+02 -1.35903e+01 2.03533e-04 DD step 23793499 load imb.: force 19.5% Step Time Lambda 23793500 475870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27128e+03 1.22127e+04 1.37057e+01 4.64876e+01 -9.10241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46306e+04 -1.52759e+04 -1.25386e+05 3.13392e+04 -9.40472e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 -2.10216e+01 2.10573e-04 DD step 23793999 load imb.: force 22.9% Step Time Lambda 23794000 475880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07088e+03 1.23277e+04 2.52645e+01 6.52169e+01 -9.10081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44404e+04 -1.52058e+04 -1.25165e+05 3.14007e+04 -9.37645e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 9.37039e+01 1.94128e-04 DD step 23794499 load imb.: force 18.5% Step Time Lambda 23794500 475890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09096e+03 1.22979e+04 4.10652e+01 4.91247e+01 -9.12596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51585e+04 -1.51962e+04 -1.26135e+05 3.13600e+04 -9.47752e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 4.37388e+01 1.93063e-04 DD step 23794999 load imb.: force 19.2% Step Time Lambda 23795000 475900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30423e+03 1.21464e+04 2.46331e+01 5.43524e+01 -9.08491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49453e+04 -1.52214e+04 -1.25486e+05 3.15731e+04 -9.39130e+04 Temperature Pressure (bar) Constr. rmsd 3.02012e+02 9.43252e+01 1.84140e-04 DD step 23795499 load imb.: force 20.2% Step Time Lambda 23795500 475910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05173e+03 1.23038e+04 1.14305e+01 7.68006e+01 -9.16835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50451e+04 -1.53641e+04 -1.26649e+05 3.07889e+04 -9.58600e+04 Temperature Pressure (bar) Constr. rmsd 2.94511e+02 2.47299e+01 1.95767e-04 DD step 23795999 load imb.: force 21.3% Step Time Lambda 23796000 475920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03866e+03 1.23848e+04 3.72525e+01 6.56413e+01 -9.07510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51596e+04 -1.52972e+04 -1.25681e+05 3.14148e+04 -9.42665e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 4.80086e+01 2.06622e-04 DD step 23796499 load imb.: force 17.9% Step Time Lambda 23796500 475930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09227e+03 1.20772e+04 2.87871e+01 5.65588e+01 -9.09180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47974e+04 -1.51788e+04 -1.25639e+05 3.14938e+04 -9.41457e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 6.30454e+01 1.98934e-04 DD step 23796999 load imb.: force 20.0% Step Time Lambda 23797000 475940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11595e+03 1.23100e+04 3.58113e+01 7.66801e+01 -9.15470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54533e+04 -1.53868e+04 -1.26849e+05 3.13265e+04 -9.55222e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 2.30046e+01 1.92671e-04 DD step 23797499 load imb.: force 23.3% Step Time Lambda 23797500 475950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06259e+03 1.23355e+04 3.69524e+01 6.45527e+01 -9.10942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47202e+04 -1.52669e+04 -1.25582e+05 3.10110e+04 -9.45707e+04 Temperature Pressure (bar) Constr. rmsd 2.96636e+02 -1.92743e+01 2.02417e-04 DD step 23797999 load imb.: force 20.0% Step Time Lambda 23798000 475960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95045e+03 1.23646e+04 2.30807e+01 6.83063e+01 -9.13044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46958e+04 -1.53362e+04 -1.25930e+05 3.12799e+04 -9.46500e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 -6.11890e+01 1.91000e-04 DD step 23798499 load imb.: force 23.7% Step Time Lambda 23798500 475970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07976e+03 1.22278e+04 1.74220e+01 6.51708e+01 -9.10003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46757e+04 -1.52824e+04 -1.25568e+05 3.11700e+04 -9.43982e+04 Temperature Pressure (bar) Constr. rmsd 2.98156e+02 4.07100e+01 2.01509e-04 DD step 23798999 load imb.: force 21.3% Step Time Lambda 23799000 475980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04608e+03 1.21458e+04 3.81070e+01 8.07734e+01 -9.12900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55811e+04 -1.51853e+04 -1.26746e+05 3.11872e+04 -9.55584e+04 Temperature Pressure (bar) Constr. rmsd 2.98321e+02 2.70254e+01 2.00734e-04 DD step 23799499 load imb.: force 25.2% Step Time Lambda 23799500 475990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15823e+03 1.24297e+04 3.49358e+01 6.10355e+01 -9.09830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46018e+04 -1.53827e+04 -1.25284e+05 3.13735e+04 -9.39102e+04 Temperature Pressure (bar) Constr. rmsd 3.00103e+02 -1.35067e+02 1.93434e-04 DD step 23799999 load imb.: force 20.8% Step Time Lambda 23800000 476000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22565e+03 1.21444e+04 4.18808e+01 5.93688e+01 -9.14023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48456e+04 -1.51877e+04 -1.25964e+05 3.17128e+04 -9.42516e+04 Temperature Pressure (bar) Constr. rmsd 3.03348e+02 7.52823e+01 2.02884e-04 DD step 23800499 load imb.: force 19.0% Step Time Lambda 23800500 476010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98193e+03 1.23140e+04 2.75647e+01 6.61056e+01 -9.11620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50145e+04 -1.52647e+04 -1.26052e+05 3.14844e+04 -9.45672e+04 Temperature Pressure (bar) Constr. rmsd 3.01163e+02 -4.76846e+01 1.96857e-04 DD step 23800999 load imb.: force 19.8% Step Time Lambda 23801000 476020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26729e+03 1.22258e+04 2.71751e+01 7.55388e+01 -9.13276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49312e+04 -1.53341e+04 -1.25997e+05 3.19002e+04 -9.40970e+04 Temperature Pressure (bar) Constr. rmsd 3.05141e+02 -1.81458e+01 1.96384e-04 DD step 23801499 load imb.: force 22.3% Step Time Lambda 23801500 476030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14419e+03 1.19912e+04 3.78024e+01 6.16332e+01 -9.09755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42288e+04 -1.50123e+04 -1.24982e+05 3.16875e+04 -9.32942e+04 Temperature Pressure (bar) Constr. rmsd 3.03107e+02 1.10439e+01 2.01049e-04 DD step 23801999 load imb.: force 20.2% Step Time Lambda 23802000 476040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22445e+03 1.21572e+04 2.11730e+01 5.17300e+01 -9.19293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46112e+04 -1.52326e+04 -1.26319e+05 3.17596e+04 -9.45589e+04 Temperature Pressure (bar) Constr. rmsd 3.03796e+02 -1.04044e+02 1.99510e-04 DD step 23802499 load imb.: force 17.8% Step Time Lambda 23802500 476050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03576e+03 1.22671e+04 2.33741e+01 3.85933e+01 -9.12166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52400e+04 -1.53030e+04 -1.26395e+05 3.14712e+04 -9.49236e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 -3.10673e+01 1.94160e-04 DD step 23802999 load imb.: force 18.4% Step Time Lambda 23803000 476060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14411e+03 1.21778e+04 2.79543e+01 4.34955e+01 -9.17097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48769e+04 -1.53586e+04 -1.26552e+05 3.12927e+04 -9.52591e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 -4.42727e+00 1.93900e-04 DD step 23803499 load imb.: force 20.3% Step Time Lambda 23803500 476070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24158e+03 1.25168e+04 3.04054e+01 9.02916e+01 -9.16109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51773e+04 -1.55325e+04 -1.26442e+05 3.11610e+04 -9.52806e+04 Temperature Pressure (bar) Constr. rmsd 2.98070e+02 -7.23618e+00 2.01713e-04 DD step 23803999 load imb.: force 19.2% Step Time Lambda 23804000 476080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06964e+03 1.23197e+04 3.24379e+01 6.13197e+01 -9.13140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48258e+04 -1.52203e+04 -1.25877e+05 3.08508e+04 -9.50262e+04 Temperature Pressure (bar) Constr. rmsd 2.95103e+02 5.70627e+01 1.89316e-04 DD step 23804499 load imb.: force 23.1% Step Time Lambda 23804500 476090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04541e+03 1.21528e+04 2.21201e+01 5.74308e+01 -9.19983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47895e+04 -1.52257e+04 -1.26736e+05 3.14632e+04 -9.52725e+04 Temperature Pressure (bar) Constr. rmsd 3.00961e+02 -5.25487e+01 1.94803e-04 DD step 23804999 load imb.: force 19.1% Step Time Lambda 23805000 476100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17095e+03 1.22750e+04 5.02365e+01 7.21991e+01 -9.11407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52979e+04 -1.52196e+04 -1.26090e+05 3.10675e+04 -9.50223e+04 Temperature Pressure (bar) Constr. rmsd 2.97176e+02 -8.97074e-01 2.01005e-04 DD step 23805499 load imb.: force 23.7% Step Time Lambda 23805500 476110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10612e+03 1.22655e+04 1.80879e+01 7.45290e+01 -9.14658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44968e+04 -1.53084e+04 -1.25807e+05 3.17955e+04 -9.40111e+04 Temperature Pressure (bar) Constr. rmsd 3.04140e+02 -7.33862e+00 1.95012e-04 DD step 23805999 load imb.: force 24.1% Step Time Lambda 23806000 476120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93810e+03 1.21541e+04 3.04975e+01 7.14088e+01 -9.15289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47307e+04 -1.51794e+04 -1.26245e+05 3.14676e+04 -9.47772e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 1.05073e+01 1.96389e-04 DD step 23806499 load imb.: force 19.1% Step Time Lambda 23806500 476130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98908e+03 1.22253e+04 3.81762e+01 6.71940e+01 -9.09536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49516e+04 -1.52710e+04 -1.25856e+05 3.13671e+04 -9.44894e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 2.03916e+01 1.95536e-04 DD step 23806999 load imb.: force 24.0% Step Time Lambda 23807000 476140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93646e+03 1.23120e+04 3.02568e+01 6.95242e+01 -9.13808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45563e+04 -1.52985e+04 -1.25887e+05 3.16112e+04 -9.42762e+04 Temperature Pressure (bar) Constr. rmsd 3.02377e+02 1.06634e+01 2.08655e-04 DD step 23807499 load imb.: force 20.5% Step Time Lambda 23807500 476150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03776e+03 1.22398e+04 3.63066e+01 5.36161e+01 -9.15891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44905e+04 -1.52019e+04 -1.25914e+05 3.18535e+04 -9.40604e+04 Temperature Pressure (bar) Constr. rmsd 3.04694e+02 1.60582e+01 1.97394e-04 DD step 23807999 load imb.: force 19.6% Step Time Lambda 23808000 476160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97936e+03 1.22311e+04 1.47611e+01 8.10261e+01 -9.16979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48840e+04 -1.52672e+04 -1.26543e+05 3.12992e+04 -9.52436e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 3.16851e+01 2.10189e-04 DD step 23808499 load imb.: force 18.9% Step Time Lambda 23808500 476170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11384e+03 1.22016e+04 3.19935e+01 9.37691e+01 -9.16650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49951e+04 -1.52263e+04 -1.26445e+05 3.09817e+04 -9.54635e+04 Temperature Pressure (bar) Constr. rmsd 2.96355e+02 -3.87780e+01 2.00217e-04 DD step 23808999 load imb.: force 17.8% Step Time Lambda 23809000 476180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97313e+03 1.21828e+04 2.86654e+01 7.72602e+01 -9.11897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51101e+04 -1.52949e+04 -1.26333e+05 3.11920e+04 -9.51408e+04 Temperature Pressure (bar) Constr. rmsd 2.98367e+02 -4.95057e+01 1.93592e-04 DD step 23809499 load imb.: force 18.4% Step Time Lambda 23809500 476190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06501e+03 1.24163e+04 3.39204e+01 6.55768e+01 -9.11540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45884e+04 -1.51463e+04 -1.25308e+05 3.12803e+04 -9.40276e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 3.28948e+01 2.08366e-04 DD step 23809999 load imb.: force 20.6% Step Time Lambda 23810000 476200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10088e+03 1.22469e+04 2.65277e+01 6.59815e+01 -9.10478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47719e+04 -1.52641e+04 -1.25644e+05 3.08250e+04 -9.48186e+04 Temperature Pressure (bar) Constr. rmsd 2.94856e+02 -4.80979e+01 1.96019e-04 DD step 23810499 load imb.: force 19.3% Step Time Lambda 23810500 476210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18389e+03 1.23523e+04 2.59101e+01 5.91545e+01 -9.14397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51071e+04 -1.52846e+04 -1.26210e+05 3.10146e+04 -9.51956e+04 Temperature Pressure (bar) Constr. rmsd 2.96670e+02 3.35820e+01 1.96821e-04 DD step 23810999 load imb.: force 17.6% Step Time Lambda 23811000 476220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99464e+03 1.23510e+04 2.57531e+01 5.26803e+01 -9.07611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52509e+04 -1.53060e+04 -1.25894e+05 3.14921e+04 -9.44017e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 -1.31966e+01 1.98352e-04 DD step 23811499 load imb.: force 21.4% Step Time Lambda 23811500 476230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03024e+03 1.20959e+04 4.50260e+01 4.79578e+01 -9.13861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47495e+04 -1.51484e+04 -1.26065e+05 3.12798e+04 -9.47850e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 4.35348e+01 2.06628e-04 DD step 23811999 load imb.: force 22.9% Step Time Lambda 23812000 476240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09392e+03 1.19579e+04 4.19981e+01 7.44210e+01 -9.11428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47281e+04 -1.52186e+04 -1.25921e+05 3.15366e+04 -9.43846e+04 Temperature Pressure (bar) Constr. rmsd 3.01663e+02 1.72115e+01 1.87559e-04 DD step 23812499 load imb.: force 18.8% Step Time Lambda 23812500 476250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22542e+03 1.22605e+04 2.80804e+01 5.95823e+01 -9.15026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48998e+04 -1.53207e+04 -1.26149e+05 3.10474e+04 -9.51020e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 -2.94048e+01 1.98594e-04 DD step 23812999 load imb.: force 21.5% Step Time Lambda 23813000 476260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04866e+03 1.22431e+04 2.79303e+01 5.57359e+01 -9.10631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49369e+04 -1.53614e+04 -1.25986e+05 3.15191e+04 -9.44669e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 4.56757e+01 1.99898e-04 DD step 23813499 load imb.: force 21.7% Step Time Lambda 23813500 476270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17942e+03 1.23311e+04 3.88835e+01 4.27496e+01 -9.08398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50790e+04 -1.52971e+04 -1.25624e+05 3.12507e+04 -9.43731e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 3.85242e+01 1.91141e-04 DD step 23813999 load imb.: force 18.4% Step Time Lambda 23814000 476280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10997e+03 1.22515e+04 1.82261e+01 4.95966e+01 -9.13445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50006e+04 -1.53516e+04 -1.26267e+05 3.07858e+04 -9.54816e+04 Temperature Pressure (bar) Constr. rmsd 2.94481e+02 2.37677e+01 1.92878e-04 DD step 23814499 load imb.: force 20.1% Step Time Lambda 23814500 476290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14456e+03 1.20303e+04 3.87674e+01 5.65192e+01 -9.08842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50553e+04 -1.51751e+04 -1.25844e+05 3.17035e+04 -9.41410e+04 Temperature Pressure (bar) Constr. rmsd 3.03259e+02 -4.86182e+01 1.91414e-04 DD step 23814999 load imb.: force 18.5% Step Time Lambda 23815000 476300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23794e+03 1.21215e+04 1.75617e+01 7.36037e+01 -9.11127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47156e+04 -1.51664e+04 -1.25544e+05 3.11220e+04 -9.44221e+04 Temperature Pressure (bar) Constr. rmsd 2.97697e+02 -7.73577e+01 1.94236e-04 DD step 23815499 load imb.: force 19.6% Step Time Lambda 23815500 476310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96317e+03 1.23052e+04 2.82854e+01 7.33042e+01 -9.11253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46275e+04 -1.53048e+04 -1.25688e+05 3.12321e+04 -9.44555e+04 Temperature Pressure (bar) Constr. rmsd 2.98750e+02 3.57228e+01 1.91349e-04 DD step 23815999 load imb.: force 17.5% Step Time Lambda 23816000 476320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93980e+03 1.22900e+04 2.50571e+01 7.49874e+01 -9.12240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47050e+04 -1.52405e+04 -1.25840e+05 3.20040e+04 -9.38357e+04 Temperature Pressure (bar) Constr. rmsd 3.06134e+02 4.47763e+01 2.24578e-04 DD step 23816499 load imb.: force 21.2% Step Time Lambda 23816500 476330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95243e+03 1.22044e+04 3.83086e+01 6.22823e+01 -9.13877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46555e+04 -1.52768e+04 -1.26063e+05 3.13835e+04 -9.46791e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 -3.41448e+01 1.95385e-04 DD step 23816999 load imb.: force 19.0% Step Time Lambda 23817000 476340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04588e+03 1.23816e+04 3.50122e+01 5.71916e+01 -9.08753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49279e+04 -1.52815e+04 -1.25565e+05 3.12007e+04 -9.43644e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 9.29729e+01 2.14257e-04 DD step 23817499 load imb.: force 18.9% Step Time Lambda 23817500 476350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96299e+03 1.21088e+04 3.52526e+01 6.51741e+01 -9.17179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45972e+04 -1.51635e+04 -1.26306e+05 3.14394e+04 -9.48669e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 4.98187e+01 1.94544e-04 DD step 23817999 load imb.: force 19.5% Step Time Lambda 23818000 476360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24627e+03 1.21228e+04 2.29180e+01 6.42482e+01 -9.15273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44682e+04 -1.51187e+04 -1.25658e+05 3.12716e+04 -9.43863e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 3.30417e+01 1.92137e-04 DD step 23818499 load imb.: force 17.2% Step Time Lambda 23818500 476370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08715e+03 1.21488e+04 3.52353e+01 6.65897e+01 -9.09650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49237e+04 -1.52107e+04 -1.25762e+05 3.11821e+04 -9.45796e+04 Temperature Pressure (bar) Constr. rmsd 2.98272e+02 -2.50492e+01 1.85006e-04 DD step 23818999 load imb.: force 20.0% Step Time Lambda 23819000 476380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84883e+03 1.22928e+04 2.45847e+01 6.82595e+01 -9.10421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47633e+04 -1.50399e+04 -1.25611e+05 3.13209e+04 -9.42899e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 -7.60923e+01 2.06348e-04 DD step 23819499 load imb.: force 20.0% Step Time Lambda 23819500 476390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02709e+03 1.21939e+04 2.98785e+01 5.15431e+01 -9.07852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44721e+04 -1.52922e+04 -1.25247e+05 3.15389e+04 -9.37082e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 -5.28499e+01 1.98416e-04 DD step 23819999 load imb.: force 21.0% Step Time Lambda 23820000 476400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98560e+03 1.21738e+04 1.16896e+01 3.92819e+01 -9.13796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44650e+04 -1.51295e+04 -1.25764e+05 3.16596e+04 -9.41041e+04 Temperature Pressure (bar) Constr. rmsd 3.02839e+02 4.88573e+01 1.91426e-04 DD step 23820499 load imb.: force 19.6% Step Time Lambda 23820500 476410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92840e+03 1.21116e+04 2.72547e+01 8.75931e+01 -9.07374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48367e+04 -1.50817e+04 -1.25501e+05 3.14548e+04 -9.40461e+04 Temperature Pressure (bar) Constr. rmsd 3.00881e+02 -1.70942e+01 1.98209e-04 DD step 23820999 load imb.: force 22.1% Step Time Lambda 23821000 476420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96914e+03 1.26096e+04 5.08054e+01 9.13256e+01 -9.08489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53312e+04 -1.53066e+04 -1.25766e+05 3.10311e+04 -9.47347e+04 Temperature Pressure (bar) Constr. rmsd 2.96828e+02 6.53429e+00 1.91457e-04 DD step 23821499 load imb.: force 18.0% Step Time Lambda 23821500 476430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99957e+03 1.21823e+04 2.78845e+01 7.65138e+01 -9.11904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44836e+04 -1.51559e+04 -1.25544e+05 3.13600e+04 -9.41837e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 2.89959e+01 1.90273e-04 DD step 23821999 load imb.: force 22.8% Step Time Lambda 23822000 476440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99618e+03 1.22825e+04 3.06346e+01 6.87038e+01 -9.09069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50980e+04 -1.52872e+04 -1.25914e+05 3.12828e+04 -9.46313e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 5.52002e+01 1.95889e-04 DD step 23822499 load imb.: force 17.4% Step Time Lambda 23822500 476450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09804e+03 1.21518e+04 2.29254e+01 7.89635e+01 -9.07232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48909e+04 -1.51837e+04 -1.25446e+05 3.09971e+04 -9.44490e+04 Temperature Pressure (bar) Constr. rmsd 2.96502e+02 -6.05786e+01 1.91222e-04 DD step 23822999 load imb.: force 20.7% Step Time Lambda 23823000 476460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96897e+03 1.23233e+04 3.26444e+01 4.86626e+01 -9.13961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45686e+04 -1.52503e+04 -1.25841e+05 3.16559e+04 -9.41855e+04 Temperature Pressure (bar) Constr. rmsd 3.02804e+02 4.28888e+01 2.03420e-04 DD step 23823499 load imb.: force 22.1% Step Time Lambda 23823500 476470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88943e+03 1.21431e+04 2.72745e+01 8.61736e+01 -9.14711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43478e+04 -1.50463e+04 -1.25719e+05 3.13413e+04 -9.43779e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -3.79925e+00 1.83573e-04 DD step 23823999 load imb.: force 16.9% Step Time Lambda 23824000 476480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14138e+03 1.21032e+04 4.16071e+01 6.87041e+01 -9.08904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43050e+04 -1.54051e+04 -1.25246e+05 3.14102e+04 -9.38354e+04 Temperature Pressure (bar) Constr. rmsd 3.00454e+02 5.06138e+01 1.92214e-04 DD step 23824499 load imb.: force 18.9% Step Time Lambda 23824500 476490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03079e+03 1.23992e+04 4.41777e+01 9.74135e+01 -9.08325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50432e+04 -1.54090e+04 -1.25713e+05 3.13369e+04 -9.43763e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 9.17922e+01 1.85760e-04 DD step 23824999 load imb.: force 24.0% Step Time Lambda 23825000 476500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96254e+03 1.23955e+04 2.64398e+01 7.83424e+01 -9.12625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50105e+04 -1.53109e+04 -1.26121e+05 3.10434e+04 -9.50777e+04 Temperature Pressure (bar) Constr. rmsd 2.96945e+02 -4.89598e+01 1.90110e-04 DD step 23825499 load imb.: force 18.0% Step Time Lambda 23825500 476510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15971e+03 1.20280e+04 3.15771e+01 5.86505e+01 -9.13199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45535e+04 -1.50797e+04 -1.25675e+05 3.10054e+04 -9.46698e+04 Temperature Pressure (bar) Constr. rmsd 2.96582e+02 -1.81497e+01 1.89167e-04 DD step 23825999 load imb.: force 19.2% Step Time Lambda 23826000 476520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83423e+03 1.22884e+04 2.61106e+01 6.62558e+01 -9.10487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52847e+04 -1.52200e+04 -1.26338e+05 3.16330e+04 -9.47054e+04 Temperature Pressure (bar) Constr. rmsd 3.02585e+02 1.29948e+02 2.08659e-04 DD step 23826499 load imb.: force 18.6% Step Time Lambda 23826500 476530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09147e+03 1.22912e+04 2.68768e+01 5.86529e+01 -9.07800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47764e+04 -1.53001e+04 -1.25388e+05 3.13565e+04 -9.40319e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 4.64691e+01 1.99425e-04 DD step 23826999 load imb.: force 21.1% Step Time Lambda 23827000 476540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04005e+03 1.23342e+04 3.16046e+01 6.31421e+01 -9.13526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49536e+04 -1.52972e+04 -1.26134e+05 3.15279e+04 -9.46065e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 -5.50118e+01 1.89618e-04 DD step 23827499 load imb.: force 20.0% Step Time Lambda 23827500 476550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08340e+03 1.21379e+04 2.68188e+01 5.56626e+01 -9.14788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48710e+04 -1.52286e+04 -1.26275e+05 3.07953e+04 -9.54792e+04 Temperature Pressure (bar) Constr. rmsd 2.94572e+02 1.10408e+02 1.89595e-04 DD step 23827999 load imb.: force 20.6% Step Time Lambda 23828000 476560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94996e+03 1.22691e+04 2.36888e+01 7.63764e+01 -9.06650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43298e+04 -1.51852e+04 -1.24861e+05 3.10626e+04 -9.37982e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 -3.14173e+01 1.92598e-04 DD step 23828499 load imb.: force 17.0% Step Time Lambda 23828500 476570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18227e+03 1.24318e+04 2.31338e+01 6.70531e+01 -9.14984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48517e+04 -1.53596e+04 -1.26005e+05 3.16742e+04 -9.43311e+04 Temperature Pressure (bar) Constr. rmsd 3.02979e+02 -2.50757e+01 2.02268e-04 DD step 23828999 load imb.: force 18.1% Step Time Lambda 23829000 476580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95837e+03 1.22293e+04 2.74008e+01 6.64392e+01 -9.06562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50326e+04 -1.52267e+04 -1.25634e+05 3.17348e+04 -9.38992e+04 Temperature Pressure (bar) Constr. rmsd 3.03559e+02 -4.80511e+01 2.04864e-04 DD step 23829499 load imb.: force 15.6% Step Time Lambda 23829500 476590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10135e+03 1.23619e+04 2.04187e+01 7.37119e+01 -9.14148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46467e+04 -1.53516e+04 -1.25856e+05 3.09480e+04 -9.49077e+04 Temperature Pressure (bar) Constr. rmsd 2.96033e+02 2.32104e+01 1.91876e-04 DD step 23829999 load imb.: force 18.9% Step Time Lambda 23830000 476600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20728e+03 1.22829e+04 3.94570e+01 5.10873e+01 -9.13051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50120e+04 -1.52740e+04 -1.26010e+05 3.07245e+04 -9.52858e+04 Temperature Pressure (bar) Constr. rmsd 2.93895e+02 8.78681e+00 1.93814e-04 DD step 23830499 load imb.: force 22.0% Step Time Lambda 23830500 476610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05599e+03 1.21069e+04 2.92187e+01 3.97225e+01 -9.11186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44236e+04 -1.51112e+04 -1.25422e+05 3.12851e+04 -9.41365e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 1.93501e+01 1.92213e-04 DD step 23830999 load imb.: force 18.4% Step Time Lambda 23831000 476620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19929e+03 1.21621e+04 3.20110e+01 5.81912e+01 -9.17603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46849e+04 -1.53400e+04 -1.26334e+05 3.13930e+04 -9.49406e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 1.04402e+02 1.98659e-04 DD step 23831499 load imb.: force 22.4% Step Time Lambda 23831500 476630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15395e+03 1.22153e+04 3.52104e+01 7.18091e+01 -9.10318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43033e+04 -1.51520e+04 -1.25011e+05 3.11285e+04 -9.38824e+04 Temperature Pressure (bar) Constr. rmsd 2.97759e+02 -1.23713e+02 1.90966e-04 DD step 23831999 load imb.: force 16.4% Step Time Lambda 23832000 476640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99754e+03 1.21657e+04 2.80065e+01 7.12417e+01 -9.08767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51976e+04 -1.52655e+04 -1.26077e+05 3.11832e+04 -9.48940e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 2.81070e+01 1.85662e-04 DD step 23832499 load imb.: force 19.5% Step Time Lambda 23832500 476650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99997e+03 1.21042e+04 3.91269e+01 4.25592e+01 -9.12175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46351e+04 -1.51387e+04 -1.25805e+05 3.12215e+04 -9.45839e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 1.49292e+01 1.96807e-04 DD step 23832999 load imb.: force 18.2% Step Time Lambda 23833000 476660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05723e+03 1.23119e+04 2.45231e+01 5.27373e+01 -9.09313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47262e+04 -1.52314e+04 -1.25443e+05 3.15367e+04 -9.39059e+04 Temperature Pressure (bar) Constr. rmsd 3.01663e+02 -1.43808e+01 1.98130e-04 DD step 23833499 load imb.: force 22.4% Step Time Lambda 23833500 476670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06953e+03 1.24354e+04 2.22845e+01 4.98380e+01 -9.08524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48241e+04 -1.53299e+04 -1.25429e+05 3.10954e+04 -9.43340e+04 Temperature Pressure (bar) Constr. rmsd 2.97443e+02 -2.83790e+01 1.98794e-04 DD step 23833999 load imb.: force 18.9% Step Time Lambda 23834000 476680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22331e+03 1.22601e+04 3.50479e+01 5.34367e+01 -9.16703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47839e+04 -1.53100e+04 -1.26192e+05 3.17310e+04 -9.44614e+04 Temperature Pressure (bar) Constr. rmsd 3.03523e+02 -1.18868e+02 1.94365e-04 DD step 23834499 load imb.: force 19.7% Step Time Lambda 23834500 476690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14003e+03 1.22371e+04 1.79689e+01 6.79755e+01 -9.12747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50447e+04 -1.51816e+04 -1.26038e+05 3.12242e+04 -9.48138e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 3.89588e+01 1.88827e-04 DD step 23834999 load imb.: force 19.1% Step Time Lambda 23835000 476700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99366e+03 1.21421e+04 2.35097e+01 4.86794e+01 -9.10472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51920e+04 -1.51252e+04 -1.26156e+05 3.19893e+04 -9.41671e+04 Temperature Pressure (bar) Constr. rmsd 3.05994e+02 2.46373e+01 2.06811e-04 DD step 23835499 load imb.: force 17.0% Step Time Lambda 23835500 476710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17249e+03 1.20491e+04 4.33969e+01 4.55688e+01 -9.11595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45146e+04 -1.51682e+04 -1.25532e+05 3.10195e+04 -9.45123e+04 Temperature Pressure (bar) Constr. rmsd 2.96716e+02 7.84129e+01 1.85263e-04 DD step 23835999 load imb.: force 17.2% Step Time Lambda 23836000 476720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08519e+03 1.22805e+04 2.61157e+01 7.87376e+01 -9.05279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50188e+04 -1.53245e+04 -1.25401e+05 3.12506e+04 -9.41501e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 1.04041e+01 1.92316e-04 DD step 23836499 load imb.: force 22.5% Step Time Lambda 23836500 476730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07715e+03 1.20549e+04 2.47237e+01 7.36570e+01 -9.10174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47073e+04 -1.52330e+04 -1.25727e+05 3.14365e+04 -9.42907e+04 Temperature Pressure (bar) Constr. rmsd 3.00705e+02 1.30691e+01 2.00012e-04 DD step 23836999 load imb.: force 24.4% Step Time Lambda 23837000 476740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15020e+03 1.21162e+04 3.57411e+01 5.61174e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45569e+04 -1.52795e+04 -1.25453e+05 3.17512e+04 -9.37018e+04 Temperature Pressure (bar) Constr. rmsd 3.03716e+02 3.60859e+01 2.07795e-04 DD step 23837499 load imb.: force 17.7% Step Time Lambda 23837500 476750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75972e+03 1.24320e+04 2.89100e+01 7.11954e+01 -9.09743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51602e+04 -1.52843e+04 -1.26127e+05 3.17008e+04 -9.44261e+04 Temperature Pressure (bar) Constr. rmsd 3.03233e+02 -5.19254e+01 2.04762e-04 DD step 23837999 load imb.: force 20.6% Step Time Lambda 23838000 476760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11849e+03 1.22187e+04 2.51884e+01 4.58395e+01 -9.14224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47781e+04 -1.52334e+04 -1.26026e+05 3.12748e+04 -9.47509e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 -2.36176e+01 1.92256e-04 DD step 23838499 load imb.: force 18.8% Step Time Lambda 23838500 476770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88195e+03 1.22268e+04 4.18165e+01 5.01329e+01 -9.13378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44687e+04 -1.52120e+04 -1.25818e+05 3.16267e+04 -9.41912e+04 Temperature Pressure (bar) Constr. rmsd 3.02525e+02 3.70126e+01 2.15204e-04 DD step 23838999 load imb.: force 20.1% Step Time Lambda 23839000 476780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16235e+03 1.22761e+04 3.26662e+01 8.07914e+01 -9.13420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50849e+04 -1.53049e+04 -1.26180e+05 3.13361e+04 -9.48439e+04 Temperature Pressure (bar) Constr. rmsd 2.99745e+02 4.01288e+01 1.95311e-04 DD step 23839499 load imb.: force 22.6% Step Time Lambda 23839500 476790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87464e+03 1.23272e+04 3.51825e+01 7.11437e+01 -9.12784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48915e+04 -1.52721e+04 -1.26134e+05 3.13083e+04 -9.48255e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -6.28880e-01 1.91707e-04 DD step 23839999 load imb.: force 17.2% Step Time Lambda 23840000 476800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22691e+03 1.23513e+04 3.26129e+01 6.01234e+01 -9.11147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50753e+04 -1.53886e+04 -1.25908e+05 3.12419e+04 -9.46658e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 1.54954e+01 1.96016e-04 DD step 23840499 load imb.: force 21.5% Step Time Lambda 23840500 476810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91937e+03 1.24018e+04 2.03477e+01 8.23069e+01 -9.19844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42767e+04 -1.54244e+04 -1.26262e+05 3.11957e+04 -9.50660e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 -9.75497e+01 1.92421e-04 DD step 23840999 load imb.: force 19.5% Step Time Lambda 23841000 476820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99667e+03 1.22304e+04 4.69030e+01 6.68100e+01 -9.10727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46635e+04 -1.51821e+04 -1.25578e+05 3.17676e+04 -9.38099e+04 Temperature Pressure (bar) Constr. rmsd 3.03873e+02 -6.99257e+01 1.94978e-04 DD step 23841499 load imb.: force 19.4% Step Time Lambda 23841500 476830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91471e+03 1.22607e+04 3.64341e+01 7.35867e+01 -9.09576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47499e+04 -1.52097e+04 -1.25632e+05 3.15776e+04 -9.40542e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 -1.68766e+01 1.96455e-04 DD step 23841999 load imb.: force 21.0% Step Time Lambda 23842000 476840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10158e+03 1.21709e+04 3.97911e+01 8.34219e+01 -9.14907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52402e+04 -1.52913e+04 -1.26626e+05 3.09497e+04 -9.56767e+04 Temperature Pressure (bar) Constr. rmsd 2.96049e+02 -4.39132e+01 1.83641e-04 DD step 23842499 load imb.: force 20.9% Step Time Lambda 23842500 476850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07490e+03 1.23336e+04 3.41347e+01 8.99521e+01 -9.14403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49649e+04 -1.53064e+04 -1.26179e+05 3.14723e+04 -9.47067e+04 Temperature Pressure (bar) Constr. rmsd 3.01048e+02 -8.07015e+01 2.00534e-04 DD step 23842999 load imb.: force 22.4% Step Time Lambda 23843000 476860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06027e+03 1.20979e+04 3.93568e+01 6.15664e+01 -9.07477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46286e+04 -1.52688e+04 -1.25386e+05 3.12223e+04 -9.41637e+04 Temperature Pressure (bar) Constr. rmsd 2.98656e+02 -4.13119e+00 1.93875e-04 DD step 23843499 load imb.: force 21.1% Step Time Lambda 23843500 476870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94813e+03 1.22128e+04 1.11145e+01 4.71944e+01 -9.12176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48505e+04 -1.50879e+04 -1.25937e+05 3.12597e+04 -9.46770e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 8.53061e+01 1.94865e-04 DD step 23843999 load imb.: force 22.3% Step Time Lambda 23844000 476880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16461e+03 1.23842e+04 2.57429e+01 6.56686e+01 -9.10049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53761e+04 -1.54382e+04 -1.26179e+05 3.14056e+04 -9.47734e+04 Temperature Pressure (bar) Constr. rmsd 3.00410e+02 6.61689e+01 1.89794e-04 DD step 23844499 load imb.: force 19.6% Step Time Lambda 23844500 476890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08049e+03 1.23332e+04 4.44462e+01 6.85230e+01 -9.14573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45801e+04 -1.52364e+04 -1.25747e+05 3.14123e+04 -9.43348e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 -4.10394e+01 2.05864e-04 DD step 23844999 load imb.: force 18.9% Step Time Lambda 23845000 476900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23093e+03 1.21518e+04 4.70476e+01 5.36501e+01 -9.07520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53067e+04 -1.51901e+04 -1.25765e+05 3.11639e+04 -9.46015e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 5.72148e+01 2.02031e-04 DD step 23845499 load imb.: force 18.0% Step Time Lambda 23845500 476910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99181e+03 1.21440e+04 1.98639e+01 6.03207e+01 -9.14215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50880e+04 -1.52305e+04 -1.26524e+05 3.11106e+04 -9.54135e+04 Temperature Pressure (bar) Constr. rmsd 2.97588e+02 1.57519e+01 2.00402e-04 DD step 23845999 load imb.: force 20.0% Step Time Lambda 23846000 476920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02267e+03 1.21025e+04 2.60229e+01 7.56258e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47018e+04 -1.50874e+04 -1.25857e+05 3.18440e+04 -9.40126e+04 Temperature Pressure (bar) Constr. rmsd 3.04603e+02 7.87984e+01 1.96190e-04 DD step 23846499 load imb.: force 18.5% Step Time Lambda 23846500 476930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06248e+03 1.24366e+04 3.96913e+01 8.36245e+01 -9.12864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55511e+04 -1.55095e+04 -1.26725e+05 3.20340e+04 -9.46906e+04 Temperature Pressure (bar) Constr. rmsd 3.06421e+02 -5.50394e+01 2.15945e-04 DD step 23846999 load imb.: force 22.4% Step Time Lambda 23847000 476940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20021e+03 1.22394e+04 2.11812e+01 7.42987e+01 -9.15645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44778e+04 -1.50899e+04 -1.25597e+05 3.08492e+04 -9.47478e+04 Temperature Pressure (bar) Constr. rmsd 2.95088e+02 -6.13423e+00 1.97298e-04 DD step 23847499 load imb.: force 18.8% Step Time Lambda 23847500 476950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18960e+03 1.20535e+04 2.26366e+01 6.97424e+01 -9.15672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48524e+04 -1.52167e+04 -1.26301e+05 3.15412e+04 -9.47597e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 1.36110e+02 1.93193e-04 DD step 23847999 load imb.: force 17.6% Step Time Lambda 23848000 476960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10734e+03 1.23464e+04 1.79987e+01 7.47873e+01 -9.06579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52103e+04 -1.53859e+04 -1.25708e+05 3.10867e+04 -9.46209e+04 Temperature Pressure (bar) Constr. rmsd 2.97360e+02 -1.29014e+00 1.90160e-04 DD step 23848499 load imb.: force 23.8% Step Time Lambda 23848500 476970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96573e+03 1.22231e+04 3.37303e+01 7.15577e+01 -9.12527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54388e+04 -1.52097e+04 -1.26607e+05 3.16460e+04 -9.49610e+04 Temperature Pressure (bar) Constr. rmsd 3.02710e+02 -2.34479e+01 2.00455e-04 DD step 23848999 load imb.: force 15.5% Step Time Lambda 23849000 476980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24326e+03 1.23319e+04 2.89203e+01 7.32759e+01 -9.08603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43497e+04 -1.52051e+04 -1.24738e+05 3.15611e+04 -9.31766e+04 Temperature Pressure (bar) Constr. rmsd 3.01897e+02 1.33015e+01 1.96732e-04 DD step 23849499 load imb.: force 18.9% Step Time Lambda 23849500 476990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22302e+03 1.22909e+04 2.81987e+01 5.44758e+01 -9.12180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45278e+04 -1.51833e+04 -1.25332e+05 3.11375e+04 -9.41950e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 -4.98781e+00 1.90318e-04 DD step 23849999 load imb.: force 22.0% Step Time Lambda 23850000 477000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88806e+03 1.22286e+04 4.80001e+01 5.94536e+01 -9.11143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45218e+04 -1.51210e+04 -1.25533e+05 3.13606e+04 -9.41724e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 -8.41251e+00 1.97099e-04 DD step 23850499 load imb.: force 19.6% Step Time Lambda 23850500 477010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01501e+03 1.23393e+04 4.54393e+01 5.64174e+01 -9.10637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47791e+04 -1.54033e+04 -1.25790e+05 3.15256e+04 -9.42643e+04 Temperature Pressure (bar) Constr. rmsd 3.01557e+02 -4.24903e+01 2.04596e-04 DD step 23850999 load imb.: force 18.7% Step Time Lambda 23851000 477020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93877e+03 1.24745e+04 4.28783e+01 6.14035e+01 -9.13554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49268e+04 -1.53516e+04 -1.26116e+05 3.12145e+04 -9.49018e+04 Temperature Pressure (bar) Constr. rmsd 2.98582e+02 4.18248e+01 2.15325e-04 DD step 23851499 load imb.: force 19.8% Step Time Lambda 23851500 477030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09958e+03 1.24007e+04 2.65764e+01 6.89886e+01 -9.10708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50410e+04 -1.55132e+04 -1.26029e+05 3.13821e+04 -9.46472e+04 Temperature Pressure (bar) Constr. rmsd 3.00185e+02 -4.41667e+01 1.86073e-04 DD step 23851999 load imb.: force 19.8% Step Time Lambda 23852000 477040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07354e+03 1.22406e+04 2.74257e+01 6.01578e+01 -9.15880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47786e+04 -1.53242e+04 -1.26289e+05 3.15509e+04 -9.47382e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 -1.55611e+01 1.99928e-04 DD step 23852499 load imb.: force 21.0% Step Time Lambda 23852500 477050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11371e+03 1.22986e+04 2.88141e+01 4.68405e+01 -9.06495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49590e+04 -1.52778e+04 -1.25398e+05 3.16524e+04 -9.37459e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 -5.15791e+01 2.08750e-04 DD step 23852999 load imb.: force 24.4% Step Time Lambda 23853000 477060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96521e+03 1.21252e+04 3.34479e+01 7.02503e+01 -9.11714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43316e+04 -1.51611e+04 -1.25470e+05 3.13282e+04 -9.41417e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 3.28282e+01 1.98576e-04 DD step 23853499 load imb.: force 28.8% Step Time Lambda 23853500 477070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22549e+03 1.23311e+04 3.55809e+01 6.66169e+01 -9.14849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47309e+04 -1.52109e+04 -1.25768e+05 3.14706e+04 -9.42972e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 1.04397e+02 2.03123e-04 DD step 23853999 load imb.: force 23.6% Step Time Lambda 23854000 477080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03767e+03 1.24648e+04 4.97302e+01 5.03853e+01 -9.09210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52671e+04 -1.53116e+04 -1.25897e+05 3.16012e+04 -9.42959e+04 Temperature Pressure (bar) Constr. rmsd 3.02281e+02 -8.68267e+01 2.01342e-04 DD step 23854499 load imb.: force 19.8% Step Time Lambda 23854500 477090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92990e+03 1.23268e+04 4.26362e+01 6.04724e+01 -9.12189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51338e+04 -1.52792e+04 -1.26272e+05 3.16874e+04 -9.45848e+04 Temperature Pressure (bar) Constr. rmsd 3.03105e+02 4.34778e+01 2.09438e-04 DD step 23854999 load imb.: force 18.9% Step Time Lambda 23855000 477100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09137e+03 1.23225e+04 4.45940e+01 6.71929e+01 -9.14722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47272e+04 -1.51983e+04 -1.25872e+05 3.16544e+04 -9.42177e+04 Temperature Pressure (bar) Constr. rmsd 3.02789e+02 -4.64485e+01 1.97459e-04 DD step 23855499 load imb.: force 20.2% Step Time Lambda 23855500 477110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19071e+03 1.22156e+04 2.73912e+01 5.22412e+01 -9.09477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51147e+04 -1.51711e+04 -1.25748e+05 3.10719e+04 -9.46756e+04 Temperature Pressure (bar) Constr. rmsd 2.97218e+02 -7.20413e+00 1.88644e-04 DD step 23855999 load imb.: force 25.6% Step Time Lambda 23856000 477120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05689e+03 1.23114e+04 4.61167e+01 3.98668e+01 -9.15601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54740e+04 -1.53645e+04 -1.26944e+05 3.13103e+04 -9.56339e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 -5.05096e+01 2.01934e-04 DD step 23856499 load imb.: force 20.9% Step Time Lambda 23856500 477130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07711e+03 1.22979e+04 4.03655e+01 6.74903e+01 -9.16491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51479e+04 -1.53456e+04 -1.26660e+05 3.12988e+04 -9.53608e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 2.44636e+00 2.08185e-04 DD step 23856999 load imb.: force 18.7% Step Time Lambda 23857000 477140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05955e+03 1.24145e+04 2.88285e+01 6.59399e+01 -9.12919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50132e+04 -1.52763e+04 -1.26013e+05 3.14181e+04 -9.45946e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 -4.52794e+01 1.96321e-04 DD step 23857499 load imb.: force 19.3% Step Time Lambda 23857500 477150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11983e+03 1.21108e+04 4.92973e+01 7.57676e+01 -9.09260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45403e+04 -1.51240e+04 -1.25235e+05 3.15587e+04 -9.36760e+04 Temperature Pressure (bar) Constr. rmsd 3.01874e+02 -5.46569e+00 2.03331e-04 DD step 23857999 load imb.: force 16.3% Step Time Lambda 23858000 477160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14434e+03 1.23362e+04 2.73326e+01 7.27066e+01 -9.13925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46855e+04 -1.52500e+04 -1.25747e+05 3.14405e+04 -9.43069e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 3.18153e+01 1.90299e-04 DD step 23858499 load imb.: force 24.4% Step Time Lambda 23858500 477170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97649e+03 1.18141e+04 4.15415e+01 5.77581e+01 -9.14665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42847e+04 -1.51225e+04 -1.25984e+05 3.14090e+04 -9.45747e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 6.29874e+01 1.95727e-04 DD step 23858999 load imb.: force 22.5% Step Time Lambda 23859000 477180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20390e+03 1.22554e+04 3.11363e+01 5.49046e+01 -9.11766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48649e+04 -1.52650e+04 -1.25761e+05 3.13371e+04 -9.44240e+04 Temperature Pressure (bar) Constr. rmsd 2.99754e+02 2.36046e+01 1.94679e-04 DD step 23859499 load imb.: force 20.2% Step Time Lambda 23859500 477190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07976e+03 1.21721e+04 4.24324e+01 6.76079e+01 -9.08919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51155e+04 -1.51330e+04 -1.25779e+05 3.15198e+04 -9.42588e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 4.90386e+01 1.87034e-04 DD step 23859999 load imb.: force 17.8% Step Time Lambda 23860000 477200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10076e+03 1.21956e+04 3.11256e+01 5.70194e+01 -9.11550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46127e+04 -1.51577e+04 -1.25541e+05 3.14364e+04 -9.41046e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 1.47940e+01 1.93026e-04 DD step 23860499 load imb.: force 20.1% Step Time Lambda 23860500 477210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94210e+03 1.22861e+04 3.57307e+01 3.57502e+01 -9.15359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44927e+04 -1.51737e+04 -1.25903e+05 3.14476e+04 -9.44552e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 -9.80484e+01 2.03234e-04 DD step 23860999 load imb.: force 18.2% Step Time Lambda 23861000 477220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99453e+03 1.23646e+04 3.10008e+01 6.01760e+01 -9.14282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46360e+04 -1.51659e+04 -1.25780e+05 3.11089e+04 -9.46709e+04 Temperature Pressure (bar) Constr. rmsd 2.97572e+02 5.88827e+01 1.96039e-04 DD step 23861499 load imb.: force 21.4% Step Time Lambda 23861500 477230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11839e+03 1.21888e+04 3.46097e+01 4.86818e+01 -9.15491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43255e+04 -1.53171e+04 -1.25801e+05 3.15845e+04 -9.42167e+04 Temperature Pressure (bar) Constr. rmsd 3.02121e+02 6.09697e+00 2.08415e-04 DD step 23861999 load imb.: force 20.2% Step Time Lambda 23862000 477240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00164e+03 1.21309e+04 2.41242e+01 6.97896e+01 -9.07626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46828e+04 -1.51384e+04 -1.25357e+05 3.14214e+04 -9.39360e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 7.25265e+01 2.02687e-04 DD step 23862499 load imb.: force 19.9% Step Time Lambda 23862500 477250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16112e+03 1.21887e+04 2.88345e+01 5.56554e+01 -9.08278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47888e+04 -1.53377e+04 -1.25520e+05 3.10953e+04 -9.44246e+04 Temperature Pressure (bar) Constr. rmsd 2.97442e+02 2.62744e+01 1.97682e-04 DD step 23862999 load imb.: force 19.2% Step Time Lambda 23863000 477260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07981e+03 1.21131e+04 2.95811e+01 5.38579e+01 -9.10488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48757e+04 -1.50792e+04 -1.25727e+05 3.18288e+04 -9.38985e+04 Temperature Pressure (bar) Constr. rmsd 3.04458e+02 2.89226e+01 1.99439e-04 DD step 23863499 load imb.: force 18.2% Step Time Lambda 23863500 477270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17324e+03 1.21989e+04 3.90419e+01 7.40767e+01 -9.10054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47221e+04 -1.52626e+04 -1.25505e+05 3.12101e+04 -9.42948e+04 Temperature Pressure (bar) Constr. rmsd 2.98540e+02 3.52091e+01 1.87922e-04 DD step 23863999 load imb.: force 24.7% Step Time Lambda 23864000 477280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90427e+03 1.23052e+04 4.26786e+01 5.12419e+01 -9.11699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47870e+04 -1.51947e+04 -1.25848e+05 3.15717e+04 -9.42766e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 -9.74735e+01 2.00215e-04 DD step 23864499 load imb.: force 19.5% Step Time Lambda 23864500 477290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98164e+03 1.21677e+04 2.18120e+01 6.26846e+01 -9.13306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47920e+04 -1.52432e+04 -1.26132e+05 3.13435e+04 -9.47885e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 2.24672e+01 1.85972e-04 DD step 23864999 load imb.: force 21.8% Step Time Lambda 23865000 477300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10090e+03 1.22321e+04 2.71343e+01 5.71768e+01 -9.18174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46564e+04 -1.52312e+04 -1.26288e+05 3.17509e+04 -9.45368e+04 Temperature Pressure (bar) Constr. rmsd 3.03713e+02 -6.87256e+01 1.99719e-04 DD step 23865499 load imb.: force 18.3% Step Time Lambda 23865500 477310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05566e+03 1.22705e+04 2.20474e+01 5.99392e+01 -9.09750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55106e+04 -1.54236e+04 -1.26501e+05 3.13940e+04 -9.51070e+04 Temperature Pressure (bar) Constr. rmsd 3.00299e+02 -3.91819e+00 1.97975e-04 DD step 23865999 load imb.: force 18.1% Step Time Lambda 23866000 477320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13778e+03 1.21967e+04 4.09855e+01 5.97022e+01 -9.24282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46372e+04 -1.51451e+04 -1.26775e+05 3.13463e+04 -9.54291e+04 Temperature Pressure (bar) Constr. rmsd 2.99843e+02 8.70813e+01 1.95682e-04 DD step 23866499 load imb.: force 17.2% Step Time Lambda 23866500 477330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13702e+03 1.22204e+04 3.30883e+01 3.78344e+01 -9.07287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51359e+04 -1.53051e+04 -1.25741e+05 3.16702e+04 -9.40711e+04 Temperature Pressure (bar) Constr. rmsd 3.02941e+02 7.38170e+01 2.02224e-04 DD step 23866999 load imb.: force 19.1% Step Time Lambda 23867000 477340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03064e+03 1.24258e+04 2.87153e+01 4.83805e+01 -9.11198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50605e+04 -1.53862e+04 -1.26033e+05 3.14381e+04 -9.45949e+04 Temperature Pressure (bar) Constr. rmsd 3.00720e+02 1.30112e+01 1.91223e-04 DD step 23867499 load imb.: force 21.1% Step Time Lambda 23867500 477350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17549e+03 1.22609e+04 2.99509e+01 4.89446e+01 -9.09220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52172e+04 -1.53131e+04 -1.25937e+05 3.13904e+04 -9.45465e+04 Temperature Pressure (bar) Constr. rmsd 3.00265e+02 -2.79051e+01 1.97187e-04 DD step 23867999 load imb.: force 18.8% Step Time Lambda 23868000 477360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04617e+03 1.24866e+04 3.35110e+01 8.36593e+01 -9.10758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54850e+04 -1.53139e+04 -1.26225e+05 3.15629e+04 -9.46618e+04 Temperature Pressure (bar) Constr. rmsd 3.01915e+02 5.19840e+01 1.96951e-04 DD step 23868499 load imb.: force 18.9% Step Time Lambda 23868500 477370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00897e+03 1.23504e+04 2.55888e+01 6.54775e+01 -9.12884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48315e+04 -1.51683e+04 -1.25838e+05 3.15604e+04 -9.42775e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 4.23646e+01 2.01982e-04 DD step 23868999 load imb.: force 22.7% Step Time Lambda 23869000 477380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99208e+03 1.21346e+04 3.23417e+01 5.09196e+01 -9.15199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45663e+04 -1.51417e+04 -1.26018e+05 3.12088e+04 -9.48091e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 8.88644e+01 1.91824e-04 DD step 23869499 load imb.: force 17.6% Step Time Lambda 23869500 477390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13908e+03 1.22946e+04 2.50853e+01 7.11638e+01 -9.08791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47073e+04 -1.53953e+04 -1.25452e+05 3.17702e+04 -9.36815e+04 Temperature Pressure (bar) Constr. rmsd 3.03898e+02 5.11434e+01 1.90967e-04 DD step 23869999 load imb.: force 19.5% Step Time Lambda 23870000 477400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13482e+03 1.22460e+04 2.18546e+01 5.69319e+01 -9.15097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47818e+04 -1.53255e+04 -1.26157e+05 3.12639e+04 -9.48935e+04 Temperature Pressure (bar) Constr. rmsd 2.99054e+02 -6.84450e+01 1.96313e-04 DD step 23870499 load imb.: force 17.7% Step Time Lambda 23870500 477410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17666e+03 1.22037e+04 2.31795e+01 7.48562e+01 -9.11977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45110e+04 -1.52996e+04 -1.25530e+05 3.14128e+04 -9.41171e+04 Temperature Pressure (bar) Constr. rmsd 3.00479e+02 -2.28789e+01 1.98065e-04 DD step 23870999 load imb.: force 20.3% Step Time Lambda 23871000 477420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00456e+03 1.23462e+04 4.59774e+01 7.34125e+01 -9.13191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50712e+04 -1.52239e+04 -1.26144e+05 3.13300e+04 -9.48141e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 1.75106e+01 1.91413e-04 DD step 23871499 load imb.: force 23.9% Step Time Lambda 23871500 477430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17986e+03 1.23763e+04 2.01519e+01 4.24902e+01 -9.14703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55907e+04 -1.52497e+04 -1.26692e+05 3.12716e+04 -9.54203e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 -3.27775e+01 1.93916e-04 DD step 23871999 load imb.: force 20.6% Step Time Lambda 23872000 477440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25836e+03 1.24515e+04 2.50249e+01 4.74214e+01 -9.12063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53778e+04 -1.54357e+04 -1.26237e+05 3.12770e+04 -9.49604e+04 Temperature Pressure (bar) Constr. rmsd 2.99180e+02 8.80297e+00 1.95607e-04 DD step 23872499 load imb.: force 18.7% Step Time Lambda 23872500 477450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29338e+03 1.21926e+04 2.73940e+01 8.86889e+01 -9.13508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49331e+04 -1.53792e+04 -1.26061e+05 3.10980e+04 -9.49630e+04 Temperature Pressure (bar) Constr. rmsd 2.97468e+02 -9.54725e+01 1.96852e-04 DD step 23872999 load imb.: force 21.7% Step Time Lambda 23873000 477460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13601e+03 1.22616e+04 2.49121e+01 5.94640e+01 -9.08498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49059e+04 -1.53491e+04 -1.25623e+05 3.12331e+04 -9.43896e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 -3.85202e+01 1.96808e-04 DD step 23873499 load imb.: force 18.7% Step Time Lambda 23873500 477470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00763e+03 1.21891e+04 3.19769e+01 4.47137e+01 -9.11278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48372e+04 -1.52204e+04 -1.25912e+05 3.14786e+04 -9.44333e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 2.18797e+01 2.00010e-04 DD step 23873999 load imb.: force 17.4% Step Time Lambda 23874000 477480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09327e+03 1.21918e+04 4.50658e+01 4.84555e+01 -9.07214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47965e+04 -1.52029e+04 -1.25342e+05 3.17602e+04 -9.35820e+04 Temperature Pressure (bar) Constr. rmsd 3.03802e+02 3.94420e+01 2.02193e-04 DD step 23874499 load imb.: force 21.2% Step Time Lambda 23874500 477490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12542e+03 1.25310e+04 3.97710e+01 6.44533e+01 -9.07030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51273e+04 -1.52899e+04 -1.25360e+05 3.12779e+04 -9.40817e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 1.08662e+01 1.84724e-04 DD step 23874999 load imb.: force 18.2% Step Time Lambda 23875000 477500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24869e+03 1.23348e+04 4.27632e+01 5.38754e+01 -9.14594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47830e+04 -1.52606e+04 -1.25823e+05 3.16255e+04 -9.41974e+04 Temperature Pressure (bar) Constr. rmsd 3.02513e+02 -4.37859e+01 2.03004e-04 DD step 23875499 load imb.: force 21.9% Step Time Lambda 23875500 477510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07064e+03 1.23052e+04 3.56713e+01 3.92763e+01 -9.13106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50591e+04 -1.53545e+04 -1.26273e+05 3.12715e+04 -9.50019e+04 Temperature Pressure (bar) Constr. rmsd 2.99127e+02 2.56097e+01 1.95899e-04 DD step 23875999 load imb.: force 19.2% Step Time Lambda 23876000 477520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16464e+03 1.22334e+04 2.83560e+01 4.40021e+01 -9.14551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45674e+04 -1.51409e+04 -1.25693e+05 3.08867e+04 -9.48062e+04 Temperature Pressure (bar) Constr. rmsd 2.95447e+02 4.09622e+01 2.02577e-04 DD step 23876499 load imb.: force 22.7% Step Time Lambda 23876500 477530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16587e+03 1.22342e+04 3.08062e+01 6.18198e+01 -9.15063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53590e+04 -1.54002e+04 -1.26773e+05 3.15172e+04 -9.52556e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 7.14625e+01 1.95005e-04 DD step 23876999 load imb.: force 19.6% Step Time Lambda 23877000 477540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17570e+03 1.22681e+04 2.48023e+01 7.31619e+01 -9.17024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48076e+04 -1.52230e+04 -1.26191e+05 3.18228e+04 -9.43685e+04 Temperature Pressure (bar) Constr. rmsd 3.04401e+02 4.34681e+01 1.97824e-04 DD step 23877499 load imb.: force 19.3% Step Time Lambda 23877500 477550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96760e+03 1.20144e+04 2.87977e+01 5.07963e+01 -9.13344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47432e+04 -1.50315e+04 -1.26048e+05 3.16450e+04 -9.44026e+04 Temperature Pressure (bar) Constr. rmsd 3.02699e+02 4.18414e+01 2.02470e-04 DD step 23877999 load imb.: force 19.4% Step Time Lambda 23878000 477560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01897e+03 1.21619e+04 2.70508e+01 6.48077e+01 -9.08037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47245e+04 -1.51254e+04 -1.25381e+05 3.08097e+04 -9.45712e+04 Temperature Pressure (bar) Constr. rmsd 2.94710e+02 -6.91375e+01 1.86079e-04 DD step 23878499 load imb.: force 18.9% Step Time Lambda 23878500 477570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10114e+03 1.23889e+04 2.32440e+01 7.00902e+01 -9.15048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54521e+04 -1.53806e+04 -1.26754e+05 3.07194e+04 -9.60347e+04 Temperature Pressure (bar) Constr. rmsd 2.93846e+02 4.24803e+01 1.85497e-04 DD step 23878999 load imb.: force 19.8% Step Time Lambda 23879000 477580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09550e+03 1.21072e+04 2.72288e+01 5.52443e+01 -9.12669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44622e+04 -1.52316e+04 -1.25676e+05 3.10557e+04 -9.46199e+04 Temperature Pressure (bar) Constr. rmsd 2.97063e+02 -4.47079e+01 1.97298e-04 DD step 23879499 load imb.: force 18.7% Step Time Lambda 23879500 477590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13762e+03 1.21290e+04 2.55317e+01 6.83267e+01 -9.11681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48006e+04 -1.52539e+04 -1.25862e+05 3.16337e+04 -9.42285e+04 Temperature Pressure (bar) Constr. rmsd 3.02592e+02 8.90467e+00 2.02815e-04 DD step 23879999 load imb.: force 23.5% Step Time Lambda 23880000 477600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24262e+03 1.21938e+04 2.65623e+01 7.92930e+01 -9.13556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48362e+04 -1.53525e+04 -1.26002e+05 3.11743e+04 -9.48277e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 7.18019e+00 1.90481e-04 DD step 23880499 load imb.: force 21.4% Step Time Lambda 23880500 477610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08083e+03 1.22865e+04 4.20269e+01 6.54245e+01 -9.13043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58370e+04 -1.54224e+04 -1.27089e+05 3.16500e+04 -9.54389e+04 Temperature Pressure (bar) Constr. rmsd 3.02748e+02 -5.67809e+01 2.00428e-04 DD step 23880999 load imb.: force 17.7% Step Time Lambda 23881000 477620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11302e+03 1.20950e+04 2.16771e+01 6.44673e+01 -9.12748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43743e+04 -1.52200e+04 -1.25575e+05 3.13566e+04 -9.42184e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 -3.37186e+01 1.82457e-04 DD step 23881499 load imb.: force 21.0% Step Time Lambda 23881500 477630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05697e+03 1.23342e+04 3.31171e+01 6.06127e+01 -9.08975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51070e+04 -1.53107e+04 -1.25830e+05 3.14617e+04 -9.43686e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 3.99586e+01 1.86116e-04 DD step 23881999 load imb.: force 17.0% Step Time Lambda 23882000 477640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04975e+03 1.21677e+04 4.71454e+01 9.23470e+01 -9.11109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47922e+04 -1.51637e+04 -1.25710e+05 3.10600e+04 -9.46498e+04 Temperature Pressure (bar) Constr. rmsd 2.97104e+02 1.19532e+02 1.91517e-04 DD step 23882499 load imb.: force 20.0% Step Time Lambda 23882500 477650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10002e+03 1.24042e+04 2.30693e+01 7.50490e+01 -9.06239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51935e+04 -1.54225e+04 -1.25638e+05 3.14494e+04 -9.41882e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 7.81455e+01 1.87054e-04 DD step 23882999 load imb.: force 17.5% Step Time Lambda 23883000 477660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17817e+03 1.25094e+04 3.25174e+01 6.47982e+01 -9.13250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50987e+04 -1.54581e+04 -1.26097e+05 3.15178e+04 -9.45792e+04 Temperature Pressure (bar) Constr. rmsd 3.01483e+02 4.56217e+01 2.05232e-04 DD step 23883499 load imb.: force 17.9% Step Time Lambda 23883500 477670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18490e+03 1.22604e+04 3.64791e+01 6.17120e+01 -9.10344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52266e+04 -1.52851e+04 -1.26003e+05 3.12749e+04 -9.47277e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 2.37804e+01 2.04706e-04 DD step 23883999 load imb.: force 18.4% Step Time Lambda 23884000 477680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95914e+03 1.22520e+04 2.32866e+01 6.88430e+01 -9.17188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46427e+04 -1.51468e+04 -1.26205e+05 3.16241e+04 -9.45809e+04 Temperature Pressure (bar) Constr. rmsd 3.02500e+02 -7.12595e+01 1.91513e-04 DD step 23884499 load imb.: force 19.0% Step Time Lambda 23884500 477690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05130e+03 1.20424e+04 2.59728e+01 5.82301e+01 -9.16661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44053e+04 -1.51811e+04 -1.26075e+05 3.17825e+04 -9.42921e+04 Temperature Pressure (bar) Constr. rmsd 3.04016e+02 5.09721e+01 2.07712e-04 DD step 23884999 load imb.: force 20.3% Step Time Lambda 23885000 477700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17285e+03 1.22762e+04 4.73270e+01 5.74600e+01 -9.11949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54738e+04 -1.54369e+04 -1.26552e+05 3.16700e+04 -9.48818e+04 Temperature Pressure (bar) Constr. rmsd 3.02939e+02 7.55797e+01 1.98428e-04 DD step 23885499 load imb.: force 17.5% Step Time Lambda 23885500 477710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08538e+03 1.21813e+04 2.06840e+01 6.89499e+01 -9.13740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49631e+04 -1.53912e+04 -1.26372e+05 3.17512e+04 -9.46208e+04 Temperature Pressure (bar) Constr. rmsd 3.03716e+02 6.65406e+01 2.00827e-04 DD step 23885999 load imb.: force 23.3% Step Time Lambda 23886000 477720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14057e+03 1.23014e+04 2.74115e+01 8.77585e+01 -9.12372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54953e+04 -1.55160e+04 -1.26691e+05 3.14712e+04 -9.52202e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 1.23745e+02 1.94692e-04 DD step 23886499 load imb.: force 24.5% Step Time Lambda 23886500 477730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03107e+03 1.22004e+04 3.42485e+01 8.00862e+01 -9.12270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47851e+04 -1.52938e+04 -1.25960e+05 3.10657e+04 -9.48944e+04 Temperature Pressure (bar) Constr. rmsd 2.97158e+02 -6.03367e+01 2.04069e-04 DD step 23886999 load imb.: force 21.2% Step Time Lambda 23887000 477740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06432e+03 1.22419e+04 2.68622e+01 6.83737e+01 -9.12173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45846e+04 -1.52236e+04 -1.25624e+05 3.12577e+04 -9.43664e+04 Temperature Pressure (bar) Constr. rmsd 2.98995e+02 5.13885e+01 2.04112e-04 DD step 23887499 load imb.: force 18.2% Step Time Lambda 23887500 477750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30252e+03 1.21163e+04 3.51859e+01 4.76377e+01 -9.05244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53463e+04 -1.53011e+04 -1.25670e+05 3.11454e+04 -9.45248e+04 Temperature Pressure (bar) Constr. rmsd 2.97920e+02 4.86399e+01 2.07660e-04 DD step 23887999 load imb.: force 17.2% Step Time Lambda 23888000 477760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14026e+03 1.22968e+04 3.99393e+01 5.16821e+01 -9.15878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48094e+04 -1.53882e+04 -1.26257e+05 3.18525e+04 -9.44043e+04 Temperature Pressure (bar) Constr. rmsd 3.04685e+02 -2.87167e+01 1.93166e-04 DD step 23888499 load imb.: force 22.5% Step Time Lambda 23888500 477770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13842e+03 1.21725e+04 2.58344e+01 4.83409e+01 -9.16772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44913e+04 -1.52336e+04 -1.26017e+05 3.12225e+04 -9.47946e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 2.06027e+01 1.94487e-04 DD step 23888999 load imb.: force 21.3% Step Time Lambda 23889000 477780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07660e+03 1.20891e+04 2.07249e+01 4.40724e+01 -9.12030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48968e+04 -1.52476e+04 -1.26117e+05 3.15318e+04 -9.45851e+04 Temperature Pressure (bar) Constr. rmsd 3.01617e+02 8.75635e+01 1.99205e-04 DD step 23889499 load imb.: force 17.4% Step Time Lambda 23889500 477790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83693e+03 1.22061e+04 4.28098e+01 7.53566e+01 -9.06318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44508e+04 -1.52849e+04 -1.25206e+05 3.11906e+04 -9.40157e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 3.04073e+01 1.99899e-04 DD step 23889999 load imb.: force 19.3% Step Time Lambda 23890000 477800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99166e+03 1.22550e+04 2.71778e+01 8.38492e+01 -9.11815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47106e+04 -1.52945e+04 -1.25829e+05 3.15170e+04 -9.43118e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 -5.21888e+01 1.95520e-04 DD step 23890499 load imb.: force 18.9% Step Time Lambda 23890500 477810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04645e+03 1.24173e+04 3.67033e+01 7.24362e+01 -9.10893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48861e+04 -1.52557e+04 -1.25658e+05 3.14649e+04 -9.41933e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 1.21657e+01 2.11597e-04 DD step 23890999 load imb.: force 19.6% Step Time Lambda 23891000 477820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16315e+03 1.22529e+04 2.34783e+01 6.26886e+01 -9.14263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44090e+04 -1.52425e+04 -1.25576e+05 3.09200e+04 -9.46556e+04 Temperature Pressure (bar) Constr. rmsd 2.95765e+02 -5.25032e+01 1.85569e-04 DD step 23891499 load imb.: force 18.1% Step Time Lambda 23891500 477830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29559e+03 1.23966e+04 3.30096e+01 8.03025e+01 -9.06913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52548e+04 -1.55845e+04 -1.25725e+05 3.13762e+04 -9.43488e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 -5.01207e+01 1.99312e-04 DD step 23891999 load imb.: force 17.4% Step Time Lambda 23892000 477840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12565e+03 1.21006e+04 2.31528e+01 8.92754e+01 -9.13270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43785e+04 -1.51064e+04 -1.25473e+05 3.15260e+04 -9.39471e+04 Temperature Pressure (bar) Constr. rmsd 3.01562e+02 3.21627e+01 1.89262e-04 DD step 23892499 load imb.: force 17.6% Step Time Lambda 23892500 477850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01483e+03 1.21185e+04 2.57925e+01 5.28084e+01 -9.08464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45754e+04 -1.52228e+04 -1.25433e+05 3.12254e+04 -9.42072e+04 Temperature Pressure (bar) Constr. rmsd 2.98686e+02 -6.66048e+01 2.09680e-04 DD step 23892999 load imb.: force 20.1% Step Time Lambda 23893000 477860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06550e+03 1.23173e+04 3.51062e+01 7.86177e+01 -9.12003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48424e+04 -1.53216e+04 -1.25868e+05 3.15124e+04 -9.43553e+04 Temperature Pressure (bar) Constr. rmsd 3.01432e+02 -1.88066e+01 2.11164e-04 DD step 23893499 load imb.: force 17.5% Step Time Lambda 23893500 477870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95516e+03 1.23911e+04 3.61587e+01 6.56200e+01 -9.11198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50219e+04 -1.53135e+04 -1.26007e+05 3.13173e+04 -9.46898e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 3.87503e+01 1.94429e-04 DD step 23893999 load imb.: force 17.8% Step Time Lambda 23894000 477880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84939e+03 1.20044e+04 1.76510e+01 5.61593e+01 -9.10921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44171e+04 -1.51275e+04 -1.25709e+05 3.14782e+04 -9.42309e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 -2.56728e+01 1.95019e-04 DD step 23894499 load imb.: force 18.4% Step Time Lambda 23894500 477890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23920e+03 1.23634e+04 2.05171e+01 4.96727e+01 -9.11176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55639e+04 -1.55233e+04 -1.26532e+05 3.15412e+04 -9.49909e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 6.77190e-01 2.05621e-04 DD step 23894999 load imb.: force 18.7% Step Time Lambda 23895000 477900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02304e+03 1.23338e+04 1.68990e+01 5.98467e+01 -9.14825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45052e+04 -1.52889e+04 -1.25843e+05 3.09755e+04 -9.48675e+04 Temperature Pressure (bar) Constr. rmsd 2.96296e+02 -2.19246e+01 1.87214e-04 DD step 23895499 load imb.: force 19.8% Step Time Lambda 23895500 477910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95802e+03 1.21384e+04 2.57232e+01 5.30917e+01 -9.14570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48031e+04 -1.52035e+04 -1.26288e+05 3.13474e+04 -9.49409e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 2.01686e+01 1.92642e-04 DD step 23895999 load imb.: force 20.3% Step Time Lambda 23896000 477920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06514e+03 1.18849e+04 2.89849e+01 7.49905e+01 -9.12570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40520e+04 -1.51860e+04 -1.25441e+05 3.12965e+04 -9.41444e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 -3.94804e+01 1.95951e-04 DD step 23896499 load imb.: force 21.2% Step Time Lambda 23896500 477930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38799e+03 1.21463e+04 3.87015e+01 6.54123e+01 -9.07657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47895e+04 -1.53701e+04 -1.25287e+05 3.16108e+04 -9.36760e+04 Temperature Pressure (bar) Constr. rmsd 3.02373e+02 6.71066e+01 2.01875e-04 DD step 23896999 load imb.: force 22.9% Step Time Lambda 23897000 477940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02190e+03 1.21926e+04 2.35720e+01 5.30180e+01 -9.09388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45191e+04 -1.52700e+04 -1.25437e+05 3.11143e+04 -9.43224e+04 Temperature Pressure (bar) Constr. rmsd 2.97623e+02 4.80257e+00 2.00330e-04 Writing checkpoint, step 23897105 at Fri Nov 28 04:47:35 2014 DD step 23897499 load imb.: force 18.4% Step Time Lambda 23897500 477950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18330e+03 1.21991e+04 4.20350e+01 6.77767e+01 -9.11537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46554e+04 -1.53266e+04 -1.25643e+05 3.18817e+04 -9.37617e+04 Temperature Pressure (bar) Constr. rmsd 3.04964e+02 1.55286e+01 2.07800e-04 DD step 23897999 load imb.: force 19.0% Step Time Lambda 23898000 477960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88591e+03 1.24829e+04 4.07052e+01 5.43017e+01 -9.10386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50614e+04 -1.53785e+04 -1.26015e+05 3.12263e+04 -9.47884e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 -1.15204e+00 1.97104e-04 DD step 23898499 load imb.: force 19.5% Step Time Lambda 23898500 477970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45640e+03 1.23306e+04 2.97165e+01 5.43328e+01 -9.15161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46873e+04 -1.53779e+04 -1.25710e+05 3.16490e+04 -9.40614e+04 Temperature Pressure (bar) Constr. rmsd 3.02738e+02 1.48469e+01 2.00925e-04 DD step 23898999 load imb.: force 18.6% Step Time Lambda 23899000 477980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15357e+03 1.21337e+04 2.77779e+01 5.43683e+01 -9.10974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44741e+04 -1.52353e+04 -1.25437e+05 3.13952e+04 -9.40423e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 -1.35680e+02 1.94747e-04 DD step 23899499 load imb.: force 18.8% Step Time Lambda 23899500 477990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16953e+03 1.22756e+04 4.05645e+01 5.84463e+01 -9.08296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46001e+04 -1.53989e+04 -1.25284e+05 3.13923e+04 -9.38922e+04 Temperature Pressure (bar) Constr. rmsd 3.00282e+02 -6.68749e+01 1.87923e-04 DD step 23899999 load imb.: force 18.4% Step Time Lambda 23900000 478000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16913e+03 1.24098e+04 2.10951e+01 6.42064e+01 -9.09063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59292e+04 -1.55483e+04 -1.26720e+05 3.09161e+04 -9.58035e+04 Temperature Pressure (bar) Constr. rmsd 2.95728e+02 -1.92880e+01 1.90339e-04 DD step 23900499 load imb.: force 23.0% Step Time Lambda 23900500 478010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07097e+03 1.21293e+04 4.45330e+01 8.66993e+01 -9.08097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44495e+04 -1.52182e+04 -1.25146e+05 3.17040e+04 -9.34419e+04 Temperature Pressure (bar) Constr. rmsd 3.03264e+02 3.02644e+01 2.04832e-04 DD step 23900999 load imb.: force 18.8% Step Time Lambda 23901000 478020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03720e+03 1.22477e+04 2.37765e+01 4.63237e+01 -9.15553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46127e+04 -1.52552e+04 -1.26068e+05 3.18899e+04 -9.41784e+04 Temperature Pressure (bar) Constr. rmsd 3.05042e+02 -1.20749e+02 1.97878e-04 DD step 23901499 load imb.: force 17.5% Step Time Lambda 23901500 478030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98200e+03 1.21145e+04 3.77114e+01 5.62783e+01 -9.08012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51583e+04 -1.53216e+04 -1.26091e+05 3.14866e+04 -9.46039e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 6.74481e+00 1.95852e-04 DD step 23901999 load imb.: force 18.0% Step Time Lambda 23902000 478040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03316e+03 1.22787e+04 2.52739e+01 6.55614e+01 -9.14137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51311e+04 -1.53433e+04 -1.26485e+05 3.13725e+04 -9.51130e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 -1.39183e+01 2.02506e-04 DD step 23902499 load imb.: force 16.5% Step Time Lambda 23902500 478050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04441e+03 1.18451e+04 1.90765e+01 6.69541e+01 -9.10945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43384e+04 -1.51619e+04 -1.25619e+05 3.16243e+04 -9.39950e+04 Temperature Pressure (bar) Constr. rmsd 3.02502e+02 5.27860e+01 2.11045e-04 DD step 23902999 load imb.: force 18.1% Step Time Lambda 23903000 478060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19600e+03 1.22654e+04 3.25441e+01 6.20964e+01 -9.17771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49103e+04 -1.53585e+04 -1.26490e+05 3.15846e+04 -9.49053e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 -2.10833e+01 1.97545e-04 DD step 23903499 load imb.: force 18.1% Step Time Lambda 23903500 478070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81803e+03 1.24488e+04 2.04884e+01 8.24141e+01 -9.07293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52800e+04 -1.52499e+04 -1.25889e+05 3.13607e+04 -9.45288e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 1.32147e+01 1.92119e-04 DD step 23903999 load imb.: force 21.6% Step Time Lambda 23904000 478080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27271e+03 1.22817e+04 1.53970e+01 6.73477e+01 -9.09410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54621e+04 -1.54903e+04 -1.26256e+05 3.11689e+04 -9.50874e+04 Temperature Pressure (bar) Constr. rmsd 2.98145e+02 4.99423e+00 1.95048e-04 DD step 23904499 load imb.: force 17.3% Step Time Lambda 23904500 478090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09029e+03 1.22594e+04 2.06722e+01 8.18384e+01 -9.10486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48583e+04 -1.54598e+04 -1.25915e+05 3.11757e+04 -9.47388e+04 Temperature Pressure (bar) Constr. rmsd 2.98211e+02 -4.84884e+01 1.95792e-04 DD step 23904999 load imb.: force 17.8% Step Time Lambda 23905000 478100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01778e+03 1.22658e+04 2.35556e+01 5.98686e+01 -9.13091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50985e+04 -1.52724e+04 -1.26313e+05 3.13753e+04 -9.49376e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 3.07893e+01 1.93728e-04 DD step 23905499 load imb.: force 19.8% Step Time Lambda 23905500 478110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16938e+03 1.21977e+04 3.06202e+01 6.67064e+01 -9.19460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42591e+04 -1.54002e+04 -1.26141e+05 3.09744e+04 -9.51665e+04 Temperature Pressure (bar) Constr. rmsd 2.96285e+02 -7.69084e+01 1.92500e-04 DD step 23905999 load imb.: force 15.8% Step Time Lambda 23906000 478120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84960e+03 1.21980e+04 2.96480e+01 4.16442e+01 -9.15857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45246e+04 -1.51985e+04 -1.26190e+05 3.11558e+04 -9.50341e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 -3.12869e+01 1.99184e-04 DD step 23906499 load imb.: force 20.6% Step Time Lambda 23906500 478130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10308e+03 1.22371e+04 3.07023e+01 5.73804e+01 -9.13280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48305e+04 -1.52449e+04 -1.25975e+05 3.19823e+04 -9.39929e+04 Temperature Pressure (bar) Constr. rmsd 3.05926e+02 -5.66798e+01 2.08661e-04 DD step 23906999 load imb.: force 20.0% Step Time Lambda 23907000 478140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23798e+03 1.23576e+04 1.79372e+01 5.25049e+01 -9.09995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47446e+04 -1.54578e+04 -1.25536e+05 3.12709e+04 -9.42648e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 -1.31102e+01 1.98140e-04 DD step 23907499 load imb.: force 18.5% Step Time Lambda 23907500 478150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02483e+03 1.23429e+04 2.50894e+01 6.65486e+01 -9.16657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49758e+04 -1.51674e+04 -1.26350e+05 3.10981e+04 -9.52514e+04 Temperature Pressure (bar) Constr. rmsd 2.97468e+02 -4.94572e+01 2.06597e-04 DD step 23907999 load imb.: force 16.6% Step Time Lambda 23908000 478160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09098e+03 1.23481e+04 2.10838e+01 6.70228e+01 -9.15670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50462e+04 -1.53378e+04 -1.26424e+05 3.12533e+04 -9.51705e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 -7.14581e+01 1.93734e-04 DD step 23908499 load imb.: force 19.1% Step Time Lambda 23908500 478170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08650e+03 1.24131e+04 3.50314e+01 8.15255e+01 -9.10781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52972e+04 -1.52956e+04 -1.26055e+05 3.15255e+04 -9.45292e+04 Temperature Pressure (bar) Constr. rmsd 3.01557e+02 -1.13761e+01 2.05429e-04 DD step 23908999 load imb.: force 20.2% Step Time Lambda 23909000 478180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15850e+03 1.24121e+04 3.46456e+01 8.12350e+01 -9.11784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57667e+04 -1.54976e+04 -1.26756e+05 3.11734e+04 -9.55828e+04 Temperature Pressure (bar) Constr. rmsd 2.98189e+02 3.38754e+01 2.01636e-04 DD step 23909499 load imb.: force 19.4% Step Time Lambda 23909500 478190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14275e+03 1.24545e+04 2.15890e+01 5.46997e+01 -9.11974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50414e+04 -1.55285e+04 -1.26094e+05 3.09228e+04 -9.51710e+04 Temperature Pressure (bar) Constr. rmsd 2.95791e+02 -2.41847e+01 2.01641e-04 DD step 23909999 load imb.: force 19.9% Step Time Lambda 23910000 478200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91629e+03 1.25579e+04 3.41874e+01 6.08745e+01 -9.09350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54335e+04 -1.52625e+04 -1.26062e+05 3.13657e+04 -9.46961e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 -1.03055e+02 1.94808e-04 DD step 23910499 load imb.: force 16.3% Step Time Lambda 23910500 478210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96969e+03 1.20511e+04 3.71127e+01 5.80710e+01 -9.13923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46193e+04 -1.52125e+04 -1.26108e+05 3.19706e+04 -9.41375e+04 Temperature Pressure (bar) Constr. rmsd 3.05814e+02 3.83008e+01 1.94270e-04 DD step 23910999 load imb.: force 17.9% Step Time Lambda 23911000 478220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01070e+03 1.21834e+04 2.08999e+01 6.93823e+01 -9.15649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49683e+04 -1.52949e+04 -1.26544e+05 3.10341e+04 -9.55096e+04 Temperature Pressure (bar) Constr. rmsd 2.96857e+02 5.73572e+00 1.95382e-04 DD step 23911499 load imb.: force 17.8% Step Time Lambda 23911500 478230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06921e+03 1.23068e+04 3.67818e+01 6.69609e+01 -9.10242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47626e+04 -1.53643e+04 -1.25671e+05 3.12240e+04 -9.44473e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 -8.65342e+01 2.00390e-04 DD step 23911999 load imb.: force 23.2% Step Time Lambda 23912000 478240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16320e+03 1.24776e+04 3.62598e+01 5.68111e+01 -9.09280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55212e+04 -1.54098e+04 -1.26125e+05 3.17806e+04 -9.43445e+04 Temperature Pressure (bar) Constr. rmsd 3.03997e+02 -4.58305e+01 1.96063e-04 DD step 23912499 load imb.: force 20.1% Step Time Lambda 23912500 478250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08405e+03 1.21724e+04 4.19408e+01 5.08710e+01 -9.08278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54413e+04 -1.52241e+04 -1.26144e+05 3.08674e+04 -9.52765e+04 Temperature Pressure (bar) Constr. rmsd 2.95262e+02 -4.56368e+01 1.94218e-04 DD step 23912999 load imb.: force 20.6% Step Time Lambda 23913000 478260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91484e+03 1.23151e+04 2.44843e+01 6.66377e+01 -9.09397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56549e+04 -1.52936e+04 -1.26567e+05 3.14813e+04 -9.50858e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 2.24993e+01 2.07696e-04 DD step 23913499 load imb.: force 17.8% Step Time Lambda 23913500 478270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07956e+03 1.21843e+04 1.93081e+01 7.28693e+01 -9.14485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47865e+04 -1.52258e+04 -1.26105e+05 3.11988e+04 -9.49059e+04 Temperature Pressure (bar) Constr. rmsd 2.98432e+02 1.35279e+01 1.92402e-04 DD step 23913999 load imb.: force 19.9% Step Time Lambda 23914000 478280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02614e+03 1.21012e+04 3.08107e+01 3.20238e+01 -9.13255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51352e+04 -1.52942e+04 -1.26565e+05 3.10708e+04 -9.54939e+04 Temperature Pressure (bar) Constr. rmsd 2.97207e+02 7.35837e+00 1.97944e-04 DD step 23914499 load imb.: force 19.7% Step Time Lambda 23914500 478290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13231e+03 1.21393e+04 2.73326e+01 6.54475e+01 -9.09360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45744e+04 -1.51741e+04 -1.25320e+05 3.13722e+04 -9.39480e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 7.79474e+00 1.99119e-04 DD step 23914999 load imb.: force 18.7% Step Time Lambda 23915000 478300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02037e+03 1.22264e+04 3.54230e+01 6.24620e+01 -9.09841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46615e+04 -1.52943e+04 -1.25595e+05 3.14794e+04 -9.41159e+04 Temperature Pressure (bar) Constr. rmsd 3.01115e+02 7.67882e+01 1.95060e-04 DD step 23915499 load imb.: force 19.2% Step Time Lambda 23915500 478310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10325e+03 1.21813e+04 2.50480e+01 5.56777e+01 -9.09034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47619e+04 -1.53650e+04 -1.25665e+05 3.13304e+04 -9.43347e+04 Temperature Pressure (bar) Constr. rmsd 2.99691e+02 1.56852e+00 1.87179e-04 DD step 23915999 load imb.: force 19.0% Step Time Lambda 23916000 478320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11958e+03 1.21267e+04 2.54457e+01 6.60179e+01 -9.12643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49478e+04 -1.52649e+04 -1.26139e+05 3.13146e+04 -9.48246e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 -3.01756e+00 1.86417e-04 DD step 23916499 load imb.: force 20.9% Step Time Lambda 23916500 478330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91881e+03 1.22199e+04 2.37799e+01 4.95725e+01 -9.12889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46628e+04 -1.51906e+04 -1.25930e+05 3.10751e+04 -9.48552e+04 Temperature Pressure (bar) Constr. rmsd 2.97248e+02 -5.77155e+01 2.03180e-04 DD step 23916999 load imb.: force 18.7% Step Time Lambda 23917000 478340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10006e+03 1.23858e+04 3.28106e+01 5.20417e+01 -9.10605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51079e+04 -1.53703e+04 -1.25968e+05 3.12685e+04 -9.46995e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 2.08783e+01 1.93448e-04 DD step 23917499 load imb.: force 19.6% Step Time Lambda 23917500 478350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16724e+03 1.22405e+04 1.65254e+01 7.14580e+01 -9.10347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50071e+04 -1.53418e+04 -1.25888e+05 3.13157e+04 -9.45720e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 -9.08523e+00 2.01819e-04 DD step 23917999 load imb.: force 23.9% Step Time Lambda 23918000 478360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08761e+03 1.23305e+04 2.55978e+01 7.77326e+01 -9.09849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50708e+04 -1.54117e+04 -1.25946e+05 3.12580e+04 -9.46879e+04 Temperature Pressure (bar) Constr. rmsd 2.98998e+02 3.02620e+01 1.95509e-04 DD step 23918499 load imb.: force 24.4% Step Time Lambda 23918500 478370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08538e+03 1.22293e+04 2.70755e+01 6.08679e+01 -9.13298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46827e+04 -1.51769e+04 -1.25787e+05 3.12808e+04 -9.45058e+04 Temperature Pressure (bar) Constr. rmsd 2.99216e+02 -5.26628e+01 1.87690e-04 DD step 23918999 load imb.: force 18.1% Step Time Lambda 23919000 478380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86046e+03 1.22676e+04 4.38671e+01 5.35375e+01 -9.08906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47540e+04 -1.51587e+04 -1.25578e+05 3.14930e+04 -9.40848e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 -1.54104e+02 2.01561e-04 DD step 23919499 load imb.: force 19.0% Step Time Lambda 23919500 478390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07124e+03 1.23371e+04 3.23310e+01 5.09091e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46914e+04 -1.53970e+04 -1.25659e+05 3.15456e+04 -9.41134e+04 Temperature Pressure (bar) Constr. rmsd 3.01749e+02 5.19797e+01 1.95401e-04 DD step 23919999 load imb.: force 18.4% Step Time Lambda 23920000 478400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23176e+03 1.22067e+04 2.35906e+01 6.34052e+01 -9.14212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44512e+04 -1.53191e+04 -1.25666e+05 3.14752e+04 -9.41907e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 -2.59801e+01 1.98439e-04 DD step 23920499 load imb.: force 18.0% Step Time Lambda 23920500 478410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26964e+03 1.22511e+04 3.55775e+01 6.25301e+01 -9.14696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47613e+04 -1.52787e+04 -1.25891e+05 3.10990e+04 -9.47918e+04 Temperature Pressure (bar) Constr. rmsd 2.97477e+02 -4.24492e+01 1.86873e-04 DD step 23920999 load imb.: force 20.5% Step Time Lambda 23921000 478420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96898e+03 1.21962e+04 2.72300e+01 6.64546e+01 -9.12628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42074e+04 -1.51780e+04 -1.25389e+05 3.14047e+04 -9.39847e+04 Temperature Pressure (bar) Constr. rmsd 3.00401e+02 -6.28988e+01 1.91757e-04 DD step 23921499 load imb.: force 18.1% Step Time Lambda 23921500 478430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97477e+03 1.22141e+04 3.25809e+01 6.17167e+01 -9.10910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46485e+04 -1.52704e+04 -1.25727e+05 3.13922e+04 -9.43345e+04 Temperature Pressure (bar) Constr. rmsd 3.00282e+02 -5.81705e+00 1.95034e-04 DD step 23921999 load imb.: force 21.8% Step Time Lambda 23922000 478440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19956e+03 1.22132e+04 3.00449e+01 7.37699e+01 -9.11951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43256e+04 -1.52279e+04 -1.25232e+05 3.15596e+04 -9.36724e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 -3.81543e+01 2.03517e-04 DD step 23922499 load imb.: force 20.7% Step Time Lambda 23922500 478450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13675e+03 1.23619e+04 3.50893e+01 5.04045e+01 -9.17343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50734e+04 -1.53724e+04 -1.26596e+05 3.08891e+04 -9.57069e+04 Temperature Pressure (bar) Constr. rmsd 2.95469e+02 5.21156e+01 1.95575e-04 DD step 23922999 load imb.: force 20.3% Step Time Lambda 23923000 478460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01184e+03 1.21972e+04 3.13403e+01 7.14984e+01 -9.10819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46222e+04 -1.51604e+04 -1.25553e+05 3.14149e+04 -9.41377e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 -9.81461e+01 1.93446e-04 DD step 23923499 load imb.: force 24.8% Step Time Lambda 23923500 478470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05771e+03 1.21231e+04 5.14404e+01 4.64968e+01 -9.07000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48899e+04 -1.52158e+04 -1.25527e+05 3.10202e+04 -9.45069e+04 Temperature Pressure (bar) Constr. rmsd 2.96723e+02 -8.91620e+01 1.88197e-04 DD step 23923999 load imb.: force 17.9% Step Time Lambda 23924000 478480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05199e+03 1.21755e+04 2.83584e+01 5.10629e+01 -9.13081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50419e+04 -1.53325e+04 -1.26376e+05 3.14224e+04 -9.49532e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 5.00135e+00 1.97811e-04 DD step 23924499 load imb.: force 19.2% Step Time Lambda 23924500 478490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94837e+03 1.24026e+04 3.87968e+01 5.24187e+01 -9.10741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55824e+04 -1.53660e+04 -1.26580e+05 3.15083e+04 -9.50722e+04 Temperature Pressure (bar) Constr. rmsd 3.01392e+02 9.63638e+01 2.13269e-04 DD step 23924999 load imb.: force 20.9% Step Time Lambda 23925000 478500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09303e+03 1.22224e+04 3.23820e+01 6.71472e+01 -9.05393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53913e+04 -1.54046e+04 -1.25920e+05 3.14532e+04 -9.44669e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 8.76404e+01 1.83783e-04 DD step 23925499 load imb.: force 19.9% Step Time Lambda 23925500 478510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06955e+03 1.23552e+04 4.58609e+01 5.63883e+01 -9.13030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51938e+04 -1.52357e+04 -1.26206e+05 3.11786e+04 -9.50269e+04 Temperature Pressure (bar) Constr. rmsd 2.98239e+02 7.81420e+01 1.90995e-04 DD step 23925999 load imb.: force 19.1% Step Time Lambda 23926000 478520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01951e+03 1.20589e+04 2.65547e+01 5.63119e+01 -9.15324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48514e+04 -1.52969e+04 -1.26519e+05 3.14272e+04 -9.50923e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 1.35898e+01 1.86274e-04 DD step 23926499 load imb.: force 20.3% Step Time Lambda 23926500 478530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09502e+03 1.21795e+04 4.54823e+01 7.37231e+01 -9.14757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48556e+04 -1.52080e+04 -1.26146e+05 3.17601e+04 -9.43854e+04 Temperature Pressure (bar) Constr. rmsd 3.03801e+02 1.01345e+02 2.14704e-04 DD step 23926999 load imb.: force 19.3% Step Time Lambda 23927000 478540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18372e+03 1.22407e+04 2.28665e+01 6.00956e+01 -9.11344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46421e+04 -1.53260e+04 -1.25595e+05 3.11979e+04 -9.43973e+04 Temperature Pressure (bar) Constr. rmsd 2.98423e+02 -6.46958e+01 1.92264e-04 DD step 23927499 load imb.: force 22.0% Step Time Lambda 23927500 478550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99701e+03 1.21709e+04 4.73380e+01 5.01836e+01 -9.14431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47253e+04 -1.52141e+04 -1.26117e+05 3.15072e+04 -9.46098e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 1.51492e+01 2.01526e-04 DD step 23927999 load imb.: force 20.0% Step Time Lambda 23928000 478560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02266e+03 1.22766e+04 4.24108e+01 7.00777e+01 -9.05519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44863e+04 -1.52959e+04 -1.24922e+05 3.13657e+04 -9.35567e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 -1.00768e+01 2.03582e-04 DD step 23928499 load imb.: force 19.0% Step Time Lambda 23928500 478570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86629e+03 1.24265e+04 2.53783e+01 4.22835e+01 -9.08349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48711e+04 -1.53047e+04 -1.25650e+05 3.13261e+04 -9.43242e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 -9.37018e+00 2.06425e-04 DD step 23928999 load imb.: force 22.7% Step Time Lambda 23929000 478580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05684e+03 1.22761e+04 1.99432e+01 3.83682e+01 -9.08586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55591e+04 -1.52203e+04 -1.26247e+05 3.15476e+04 -9.46991e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 1.26937e+02 1.99690e-04 DD step 23929499 load imb.: force 19.0% Step Time Lambda 23929500 478590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17523e+03 1.21935e+04 2.49453e+01 5.61212e+01 -9.09056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53429e+04 -1.53183e+04 -1.26117e+05 3.14853e+04 -9.46318e+04 Temperature Pressure (bar) Constr. rmsd 3.01172e+02 5.39511e+00 1.97655e-04 DD step 23929999 load imb.: force 19.0% Step Time Lambda 23930000 478600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05725e+03 1.24559e+04 2.50759e+01 6.80083e+01 -9.13002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52459e+04 -1.53527e+04 -1.26293e+05 3.11401e+04 -9.51525e+04 Temperature Pressure (bar) Constr. rmsd 2.97870e+02 -5.04295e+00 1.94483e-04 DD step 23930499 load imb.: force 20.5% Step Time Lambda 23930500 478610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03068e+03 1.24957e+04 3.51030e+01 7.55497e+01 -9.13205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50706e+04 -1.54068e+04 -1.26161e+05 3.12375e+04 -9.49233e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -9.16865e+01 1.88759e-04 DD step 23930999 load imb.: force 19.3% Step Time Lambda 23931000 478620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05743e+03 1.20776e+04 3.81971e+01 4.41267e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40972e+04 -1.50433e+04 -1.25081e+05 3.11574e+04 -9.39233e+04 Temperature Pressure (bar) Constr. rmsd 2.98036e+02 -2.90718e+01 1.94675e-04 DD step 23931499 load imb.: force 21.4% Step Time Lambda 23931500 478630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19119e+03 1.22448e+04 2.41235e+01 6.19446e+01 -9.13054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47474e+04 -1.52165e+04 -1.25747e+05 3.11056e+04 -9.46417e+04 Temperature Pressure (bar) Constr. rmsd 2.97540e+02 1.45870e+01 1.91406e-04 DD step 23931999 load imb.: force 19.0% Step Time Lambda 23932000 478640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00564e+03 1.22468e+04 3.01214e+01 6.60999e+01 -9.13834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45361e+04 -1.50852e+04 -1.25656e+05 3.14503e+04 -9.42056e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 9.60717e+00 1.82233e-04 DD step 23932499 load imb.: force 18.8% Step Time Lambda 23932500 478650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02296e+03 1.22784e+04 5.32173e+01 6.81473e+01 -9.07873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51080e+04 -1.51385e+04 -1.25611e+05 3.14319e+04 -9.41792e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 1.45724e+01 1.88598e-04 DD step 23932999 load imb.: force 20.1% Step Time Lambda 23933000 478660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03502e+03 1.23347e+04 4.07281e+01 4.63624e+01 -9.10870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50750e+04 -1.52421e+04 -1.25947e+05 3.13015e+04 -9.46458e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 -4.79801e+01 1.92766e-04 DD step 23933499 load imb.: force 19.2% Step Time Lambda 23933500 478670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19788e+03 1.24715e+04 4.27196e+01 6.24483e+01 -9.15502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54035e+04 -1.54524e+04 -1.26632e+05 3.13550e+04 -9.52766e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 -1.80592e+01 2.04029e-04 DD step 23933999 load imb.: force 19.9% Step Time Lambda 23934000 478680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96873e+03 1.23805e+04 1.59677e+01 4.88834e+01 -9.19578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45099e+04 -1.53190e+04 -1.26373e+05 3.13827e+04 -9.49899e+04 Temperature Pressure (bar) Constr. rmsd 3.00191e+02 -1.32997e+02 2.04136e-04 DD step 23934499 load imb.: force 18.3% Step Time Lambda 23934500 478690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11229e+03 1.19445e+04 3.23849e+01 4.01040e+01 -9.09801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44921e+04 -1.51532e+04 -1.25496e+05 3.10995e+04 -9.43966e+04 Temperature Pressure (bar) Constr. rmsd 2.97482e+02 4.11416e+01 1.97578e-04 DD step 23934999 load imb.: force 20.7% Step Time Lambda 23935000 478700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20517e+03 1.22284e+04 4.86555e+01 6.57659e+01 -9.15166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50411e+04 -1.51830e+04 -1.26193e+05 3.16073e+04 -9.45855e+04 Temperature Pressure (bar) Constr. rmsd 3.02339e+02 8.20034e+01 2.03541e-04 DD step 23935499 load imb.: force 19.3% Step Time Lambda 23935500 478710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12699e+03 1.23773e+04 4.00183e+01 7.46930e+01 -9.13486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45635e+04 -1.53400e+04 -1.25633e+05 3.13509e+04 -9.42821e+04 Temperature Pressure (bar) Constr. rmsd 2.99887e+02 -3.43932e+01 2.04788e-04 DD step 23935999 load imb.: force 19.9% Step Time Lambda 23936000 478720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26580e+03 1.24519e+04 3.14320e+01 5.94330e+01 -9.14677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50935e+04 -1.54624e+04 -1.26215e+05 3.16881e+04 -9.45271e+04 Temperature Pressure (bar) Constr. rmsd 3.03112e+02 -2.53408e+01 2.00507e-04 DD step 23936499 load imb.: force 20.1% Step Time Lambda 23936500 478730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14793e+03 1.22141e+04 2.71855e+01 5.74079e+01 -9.08605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49830e+04 -1.52573e+04 -1.25654e+05 3.11022e+04 -9.45520e+04 Temperature Pressure (bar) Constr. rmsd 2.97508e+02 -9.83457e-01 1.97060e-04 DD step 23936999 load imb.: force 17.5% Step Time Lambda 23937000 478740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01833e+03 1.21825e+04 3.61985e+01 5.10417e+01 -9.08259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51161e+04 -1.53099e+04 -1.25964e+05 3.13588e+04 -9.46050e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 2.84803e+01 1.97766e-04 DD step 23937499 load imb.: force 20.7% Step Time Lambda 23937500 478750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09884e+03 1.23701e+04 2.46350e+01 8.41240e+01 -9.17638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49406e+04 -1.54132e+04 -1.26540e+05 3.07282e+04 -9.58117e+04 Temperature Pressure (bar) Constr. rmsd 2.93930e+02 -6.51408e+01 2.03426e-04 DD step 23937999 load imb.: force 19.1% Step Time Lambda 23938000 478760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03380e+03 1.24643e+04 3.41740e+01 7.78287e+01 -9.10952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47492e+04 -1.53698e+04 -1.25604e+05 3.14423e+04 -9.41618e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 -6.72209e+01 2.05969e-04 DD step 23938499 load imb.: force 19.9% Step Time Lambda 23938500 478770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16192e+03 1.22159e+04 2.39591e+01 7.11551e+01 -9.13807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50650e+04 -1.53423e+04 -1.26315e+05 3.17056e+04 -9.46094e+04 Temperature Pressure (bar) Constr. rmsd 3.03280e+02 7.45724e+01 2.01470e-04 DD step 23938999 load imb.: force 18.0% Step Time Lambda 23939000 478780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16040e+03 1.24671e+04 2.67257e+01 6.01723e+01 -9.07085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52596e+04 -1.54264e+04 -1.25680e+05 3.15311e+04 -9.41490e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 6.31985e+01 1.89276e-04 DD step 23939499 load imb.: force 19.2% Step Time Lambda 23939500 478790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99060e+03 1.22360e+04 2.22572e+01 8.13947e+01 -9.12748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52134e+04 -1.53496e+04 -1.26508e+05 3.13433e+04 -9.51643e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -1.77085e+01 2.00622e-04 DD step 23939999 load imb.: force 22.5% Step Time Lambda 23940000 478800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01005e+03 1.19233e+04 4.11840e+01 6.35879e+01 -9.12574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39692e+04 -1.51180e+04 -1.25306e+05 3.12440e+04 -9.40625e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 -1.21322e+01 1.99636e-04 DD step 23940499 load imb.: force 22.1% Step Time Lambda 23940500 478810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91371e+03 1.23636e+04 4.46462e+01 6.95823e+01 -9.07359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47568e+04 -1.52066e+04 -1.25308e+05 3.10128e+04 -9.42950e+04 Temperature Pressure (bar) Constr. rmsd 2.96653e+02 -2.38705e+01 1.88098e-04 DD step 23940999 load imb.: force 20.6% Step Time Lambda 23941000 478820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05575e+03 1.23582e+04 3.14295e+01 6.14129e+01 -9.11795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49359e+04 -1.53980e+04 -1.26007e+05 3.14521e+04 -9.45546e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 8.68804e+01 1.95836e-04 DD step 23941499 load imb.: force 17.5% Step Time Lambda 23941500 478830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07215e+03 1.20968e+04 4.96362e+01 9.72689e+01 -9.11403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46183e+04 -1.52960e+04 -1.25739e+05 3.12834e+04 -9.44554e+04 Temperature Pressure (bar) Constr. rmsd 2.99241e+02 3.01000e+01 1.87579e-04 DD step 23941999 load imb.: force 19.1% Step Time Lambda 23942000 478840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93925e+03 1.21075e+04 3.64025e+01 6.91582e+01 -9.11961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43911e+04 -1.49721e+04 -1.25407e+05 3.13097e+04 -9.40973e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 1.85488e+01 1.97336e-04 DD step 23942499 load imb.: force 17.5% Step Time Lambda 23942500 478850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14613e+03 1.21708e+04 3.72650e+01 7.20972e+01 -9.09178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48231e+04 -1.53716e+04 -1.25686e+05 3.12698e+04 -9.44164e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 3.95832e+00 1.97357e-04 DD step 23942999 load imb.: force 23.4% Step Time Lambda 23943000 478860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03301e+03 1.21208e+04 2.60442e+01 7.73671e+01 -9.12805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43843e+04 -1.52477e+04 -1.25655e+05 3.16871e+04 -9.39682e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 -1.03960e+02 1.89157e-04 DD step 23943499 load imb.: force 18.7% Step Time Lambda 23943500 478870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12923e+03 1.22972e+04 3.52749e+01 6.29500e+01 -9.10183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51974e+04 -1.54327e+04 -1.26124e+05 3.13067e+04 -9.48170e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 -1.54528e+01 2.03883e-04 DD step 23943999 load imb.: force 18.5% Step Time Lambda 23944000 478880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14538e+03 1.23061e+04 2.84366e+01 8.33083e+01 -9.13217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48950e+04 -1.53318e+04 -1.25985e+05 3.10744e+04 -9.49108e+04 Temperature Pressure (bar) Constr. rmsd 2.97242e+02 -1.06655e+01 1.90912e-04 DD step 23944499 load imb.: force 17.9% Step Time Lambda 23944500 478890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00926e+03 1.23357e+04 3.47525e+01 6.73276e+01 -9.11065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46373e+04 -1.52016e+04 -1.25498e+05 3.09809e+04 -9.45175e+04 Temperature Pressure (bar) Constr. rmsd 2.96347e+02 -1.45563e+02 1.89191e-04 DD step 23944999 load imb.: force 19.1% Step Time Lambda 23945000 478900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03769e+03 1.24311e+04 3.56571e+01 6.51346e+01 -9.15522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51981e+04 -1.53561e+04 -1.26537e+05 3.13495e+04 -9.51873e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 4.66776e+01 1.92275e-04 DD step 23945499 load imb.: force 17.3% Step Time Lambda 23945500 478910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21271e+03 1.23044e+04 2.10285e+01 6.27396e+01 -9.11532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49711e+04 -1.52833e+04 -1.25807e+05 3.17787e+04 -9.40280e+04 Temperature Pressure (bar) Constr. rmsd 3.03979e+02 9.21923e+01 1.87479e-04 DD step 23945999 load imb.: force 20.0% Step Time Lambda 23946000 478920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85044e+03 1.21641e+04 2.36757e+01 5.80061e+01 -9.11239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.51891e+04 -1.25852e+05 3.16420e+04 -9.42104e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 -3.63259e+00 1.99307e-04 DD step 23946499 load imb.: force 18.7% Step Time Lambda 23946500 478930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95694e+03 1.24077e+04 3.14977e+01 6.80578e+01 -9.09697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54383e+04 -1.52745e+04 -1.26218e+05 3.13208e+04 -9.48975e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 -5.42136e+00 1.91416e-04 DD step 23946999 load imb.: force 19.1% Step Time Lambda 23947000 478940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18818e+03 1.22891e+04 2.13566e+01 5.72044e+01 -9.15491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48593e+04 -1.54085e+04 -1.26261e+05 3.12563e+04 -9.50048e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 8.25215e+01 1.91704e-04 DD step 23947499 load imb.: force 18.7% Step Time Lambda 23947500 478950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14952e+03 1.22583e+04 2.45794e+01 6.30865e+01 -9.12670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48782e+04 -1.52123e+04 -1.25862e+05 3.12249e+04 -9.46371e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 9.45188e+01 1.85668e-04 DD step 23947999 load imb.: force 26.2% Step Time Lambda 23948000 478960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16787e+03 1.22959e+04 3.28774e+01 6.78466e+01 -9.18339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52024e+04 -1.53048e+04 -1.26777e+05 3.15047e+04 -9.52718e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 -3.28521e+00 2.08108e-04 DD step 23948499 load imb.: force 21.0% Step Time Lambda 23948500 478970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26263e+03 1.23844e+04 3.72679e+01 5.49598e+01 -9.09209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49732e+04 -1.53371e+04 -1.25492e+05 3.19808e+04 -9.35110e+04 Temperature Pressure (bar) Constr. rmsd 3.05912e+02 -8.71062e+01 2.03136e-04 DD step 23948999 load imb.: force 17.2% Step Time Lambda 23949000 478980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08020e+03 1.22416e+04 2.85056e+01 5.76662e+01 -9.09242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47085e+04 -1.53713e+04 -1.25596e+05 3.13703e+04 -9.42258e+04 Temperature Pressure (bar) Constr. rmsd 3.00072e+02 2.64612e+00 1.90578e-04 DD step 23949499 load imb.: force 17.0% Step Time Lambda 23949500 478990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07493e+03 1.23460e+04 2.35903e+01 5.99169e+01 -9.13908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47886e+04 -1.52623e+04 -1.25937e+05 3.14991e+04 -9.44382e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 -5.84317e+00 1.96815e-04 DD step 23949999 load imb.: force 22.7% Step Time Lambda 23950000 479000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82476e+03 1.23657e+04 2.76252e+01 4.89981e+01 -9.08691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51752e+04 -1.51719e+04 -1.25949e+05 3.18024e+04 -9.41467e+04 Temperature Pressure (bar) Constr. rmsd 3.04205e+02 -9.72035e+01 2.10081e-04 DD step 23950499 load imb.: force 18.9% Step Time Lambda 23950500 479010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05766e+03 1.22465e+04 3.34790e+01 5.41225e+01 -9.11479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46689e+04 -1.53365e+04 -1.25762e+05 3.18211e+04 -9.39406e+04 Temperature Pressure (bar) Constr. rmsd 3.04384e+02 3.57684e+01 1.99230e-04 DD step 23950999 load imb.: force 18.8% Step Time Lambda 23951000 479020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84664e+03 1.21466e+04 2.23136e+01 6.33789e+01 -9.10237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47920e+04 -1.51410e+04 -1.25878e+05 3.16229e+04 -9.42549e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 5.96833e+01 2.03662e-04 DD step 23951499 load imb.: force 16.6% Step Time Lambda 23951500 479030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24809e+03 1.21647e+04 2.93652e+01 8.07116e+01 -9.12617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46123e+04 -1.52177e+04 -1.25569e+05 3.16121e+04 -9.39568e+04 Temperature Pressure (bar) Constr. rmsd 3.02385e+02 8.03464e+00 1.90798e-04 DD step 23951999 load imb.: force 20.6% Step Time Lambda 23952000 479040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09936e+03 1.22661e+04 3.74469e+01 8.24463e+01 -9.15627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49327e+04 -1.53376e+04 -1.26348e+05 3.16821e+04 -9.46656e+04 Temperature Pressure (bar) Constr. rmsd 3.03055e+02 2.72719e+01 2.14596e-04 DD step 23952499 load imb.: force 18.6% Step Time Lambda 23952500 479050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15343e+03 1.23275e+04 2.93631e+01 8.69501e+01 -9.11927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52669e+04 -1.53845e+04 -1.26247e+05 3.13811e+04 -9.48657e+04 Temperature Pressure (bar) Constr. rmsd 3.00175e+02 1.47536e+01 1.94586e-04 DD step 23952999 load imb.: force 20.7% Step Time Lambda 23953000 479060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01513e+03 1.24996e+04 3.77808e+01 7.15795e+01 -9.07306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48421e+04 -1.52965e+04 -1.25245e+05 3.10725e+04 -9.41725e+04 Temperature Pressure (bar) Constr. rmsd 2.97224e+02 -7.74997e+01 1.94364e-04 DD step 23953499 load imb.: force 19.5% Step Time Lambda 23953500 479070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09890e+03 1.22696e+04 2.06436e+01 3.72291e+01 -9.12560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48653e+04 -1.52773e+04 -1.25972e+05 3.13339e+04 -9.46384e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 2.16311e+00 2.03650e-04 DD step 23953999 load imb.: force 25.2% Step Time Lambda 23954000 479080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12499e+03 1.20624e+04 2.13310e+01 7.06707e+01 -9.17514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48333e+04 -1.52253e+04 -1.26531e+05 3.10015e+04 -9.55291e+04 Temperature Pressure (bar) Constr. rmsd 2.96544e+02 9.77387e+00 1.97749e-04 DD step 23954499 load imb.: force 16.9% Step Time Lambda 23954500 479090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88512e+03 1.20458e+04 2.57877e+01 7.30239e+01 -9.09145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41884e+04 -1.51599e+04 -1.25233e+05 3.11064e+04 -9.41267e+04 Temperature Pressure (bar) Constr. rmsd 2.97548e+02 -6.64536e+01 1.94694e-04 DD step 23954999 load imb.: force 22.8% Step Time Lambda 23955000 479100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08181e+03 1.23765e+04 3.90926e+01 4.26457e+01 -9.19941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43111e+04 -1.52637e+04 -1.26029e+05 3.08495e+04 -9.51795e+04 Temperature Pressure (bar) Constr. rmsd 2.95090e+02 -1.92836e+02 1.88324e-04 DD step 23955499 load imb.: force 22.2% Step Time Lambda 23955500 479110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27684e+03 1.23829e+04 1.93151e+01 4.37231e+01 -9.12376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51591e+04 -1.53848e+04 -1.26059e+05 3.12972e+04 -9.47615e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 3.73223e+01 2.01024e-04 DD step 23955999 load imb.: force 19.7% Step Time Lambda 23956000 479120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12982e+03 1.21751e+04 2.56056e+01 6.83021e+01 -9.14853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52830e+04 -1.52950e+04 -1.26664e+05 3.15138e+04 -9.51507e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 -2.54329e+01 2.00607e-04 DD step 23956499 load imb.: force 19.5% Step Time Lambda 23956500 479130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06185e+03 1.22585e+04 2.79378e+01 7.12987e+01 -9.08711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45761e+04 -1.52127e+04 -1.25240e+05 3.12586e+04 -9.39816e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 1.91401e+01 1.90231e-04 DD step 23956999 load imb.: force 20.6% Step Time Lambda 23957000 479140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01059e+03 1.21701e+04 4.27631e+01 7.04819e+01 -9.16712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47133e+04 -1.52790e+04 -1.26370e+05 3.18569e+04 -9.45126e+04 Temperature Pressure (bar) Constr. rmsd 3.04727e+02 7.24657e+01 2.00508e-04 DD step 23957499 load imb.: force 19.5% Step Time Lambda 23957500 479150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05029e+03 1.23386e+04 4.12244e+01 4.92769e+01 -9.11893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50020e+04 -1.54194e+04 -1.26131e+05 3.13894e+04 -9.47420e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 -1.12499e+02 1.88505e-04 DD step 23957999 load imb.: force 20.7% Step Time Lambda 23958000 479160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93107e+03 1.19970e+04 4.03544e+01 5.28063e+01 -9.06720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42623e+04 -1.52224e+04 -1.25135e+05 3.15178e+04 -9.36175e+04 Temperature Pressure (bar) Constr. rmsd 3.01483e+02 2.54029e+01 2.00405e-04 DD step 23958499 load imb.: force 17.9% Step Time Lambda 23958500 479170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21453e+03 1.21418e+04 4.86899e+01 3.47891e+01 -9.10222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51772e+04 -1.53211e+04 -1.26081e+05 3.20439e+04 -9.40369e+04 Temperature Pressure (bar) Constr. rmsd 3.06516e+02 1.03013e+02 1.99204e-04 DD step 23958999 load imb.: force 19.4% Step Time Lambda 23959000 479180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09500e+03 1.22728e+04 4.15076e+01 5.20956e+01 -9.10156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49075e+04 -1.52782e+04 -1.25740e+05 3.15369e+04 -9.42030e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 -1.55090e+01 1.87423e-04 DD step 23959499 load imb.: force 17.6% Step Time Lambda 23959500 479190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14831e+03 1.21597e+04 2.68478e+01 5.85222e+01 -9.12823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48075e+04 -1.52959e+04 -1.25992e+05 3.17239e+04 -9.42684e+04 Temperature Pressure (bar) Constr. rmsd 3.03454e+02 7.19295e+01 1.87408e-04 DD step 23959999 load imb.: force 17.1% Step Time Lambda 23960000 479200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81254e+03 1.23797e+04 2.59502e+01 5.05190e+01 -9.09122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43411e+04 -1.52019e+04 -1.25186e+05 3.14319e+04 -9.37546e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 -4.84638e+01 2.04711e-04 DD step 23960499 load imb.: force 16.5% Step Time Lambda 23960500 479210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24500e+03 1.21913e+04 5.08186e+01 6.28526e+01 -9.11812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48750e+04 -1.52816e+04 -1.25788e+05 3.15656e+04 -9.42223e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 -7.16834e+00 1.92507e-04 DD step 23960999 load imb.: force 16.8% Step Time Lambda 23961000 479220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99774e+03 1.24047e+04 3.06113e+01 6.02800e+01 -9.09234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53710e+04 -1.52728e+04 -1.26074e+05 3.15186e+04 -9.45554e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 2.28128e+01 1.88266e-04 DD step 23961499 load imb.: force 17.4% Step Time Lambda 23961500 479230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13476e+03 1.22006e+04 2.16211e+01 6.69421e+01 -9.09110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53034e+04 -1.52922e+04 -1.26083e+05 3.12247e+04 -9.48581e+04 Temperature Pressure (bar) Constr. rmsd 2.98679e+02 -2.90879e+00 1.88268e-04 DD step 23961999 load imb.: force 17.7% Step Time Lambda 23962000 479240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09005e+03 1.21218e+04 3.72231e+01 6.02326e+01 -9.10207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47058e+04 -1.53360e+04 -1.25753e+05 3.19230e+04 -9.38302e+04 Temperature Pressure (bar) Constr. rmsd 3.05359e+02 8.33888e+01 1.93030e-04 DD step 23962499 load imb.: force 19.9% Step Time Lambda 23962500 479250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10067e+03 1.25521e+04 2.99625e+01 5.62919e+01 -9.14412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49961e+04 -1.54922e+04 -1.26191e+05 3.17789e+04 -9.44116e+04 Temperature Pressure (bar) Constr. rmsd 3.03981e+02 -9.52407e+01 1.97957e-04 DD step 23962999 load imb.: force 19.7% Step Time Lambda 23963000 479260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13308e+03 1.22067e+04 3.38033e+01 5.85775e+01 -9.10992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48263e+04 -1.52694e+04 -1.25763e+05 3.12301e+04 -9.45328e+04 Temperature Pressure (bar) Constr. rmsd 2.98731e+02 5.89364e+01 1.98150e-04 DD step 23963499 load imb.: force 19.3% Step Time Lambda 23963500 479270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20713e+03 1.21805e+04 2.69668e+01 5.83377e+01 -9.17420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45689e+04 -1.52220e+04 -1.26060e+05 3.16815e+04 -9.43785e+04 Temperature Pressure (bar) Constr. rmsd 3.03049e+02 6.98365e+01 2.06936e-04 DD step 23963999 load imb.: force 21.2% Step Time Lambda 23964000 479280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98755e+03 1.23262e+04 2.23341e+01 7.62742e+01 -9.10115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53369e+04 -1.54432e+04 -1.26379e+05 3.09746e+04 -9.54047e+04 Temperature Pressure (bar) Constr. rmsd 2.96287e+02 -6.45606e+01 1.81338e-04 DD step 23964499 load imb.: force 23.0% Step Time Lambda 23964500 479290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03577e+03 1.21142e+04 4.24073e+01 6.76045e+01 -9.11625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55576e+04 -1.52738e+04 -1.26734e+05 3.13189e+04 -9.54150e+04 Temperature Pressure (bar) Constr. rmsd 2.99581e+02 -9.75908e+01 1.95377e-04 DD step 23964999 load imb.: force 20.2% Step Time Lambda 23965000 479300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97070e+03 1.23082e+04 3.02042e+01 4.90750e+01 -9.07380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53501e+04 -1.53412e+04 -1.26071e+05 3.13729e+04 -9.46982e+04 Temperature Pressure (bar) Constr. rmsd 3.00097e+02 -3.37036e+01 2.24586e-04 DD step 23965499 load imb.: force 18.4% Step Time Lambda 23965500 479310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09182e+03 1.22878e+04 2.85005e+01 6.69917e+01 -9.02627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55269e+04 -1.52633e+04 -1.25578e+05 3.10217e+04 -9.45561e+04 Temperature Pressure (bar) Constr. rmsd 2.96737e+02 8.47250e+01 1.94724e-04 DD step 23965999 load imb.: force 17.4% Step Time Lambda 23966000 479320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15931e+03 1.23470e+04 3.52286e+01 6.44269e+01 -9.08657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59665e+04 -1.54461e+04 -1.26672e+05 3.07989e+04 -9.58735e+04 Temperature Pressure (bar) Constr. rmsd 2.94606e+02 1.85179e+02 1.91113e-04 DD step 23966499 load imb.: force 21.0% Step Time Lambda 23966500 479330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13964e+03 1.23502e+04 3.07343e+01 7.62145e+01 -9.08103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47749e+04 -1.52313e+04 -1.25220e+05 3.10467e+04 -9.41731e+04 Temperature Pressure (bar) Constr. rmsd 2.96977e+02 -1.26935e+01 1.99579e-04 DD step 23966999 load imb.: force 17.7% Step Time Lambda 23967000 479340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05925e+03 1.22975e+04 2.91839e+01 6.65428e+01 -9.09992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48125e+04 -1.54100e+04 -1.25769e+05 3.20946e+04 -9.36746e+04 Temperature Pressure (bar) Constr. rmsd 3.07001e+02 1.50773e+01 1.99207e-04 DD step 23967499 load imb.: force 21.2% Step Time Lambda 23967500 479350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07933e+03 1.22962e+04 2.45343e+01 5.52887e+01 -9.07305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49123e+04 -1.53214e+04 -1.25509e+05 3.12172e+04 -9.42917e+04 Temperature Pressure (bar) Constr. rmsd 2.98608e+02 9.29937e+01 2.00586e-04 DD step 23967999 load imb.: force 22.2% Step Time Lambda 23968000 479360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00448e+03 1.22526e+04 3.60435e+01 6.31409e+01 -9.08271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50734e+04 -1.52901e+04 -1.25834e+05 3.09875e+04 -9.48470e+04 Temperature Pressure (bar) Constr. rmsd 2.96410e+02 -2.83318e+01 1.90462e-04 DD step 23968499 load imb.: force 19.4% Step Time Lambda 23968500 479370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03368e+03 1.22520e+04 6.72848e+01 7.35691e+01 -9.07950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45412e+04 -1.52412e+04 -1.25151e+05 3.15814e+04 -9.35695e+04 Temperature Pressure (bar) Constr. rmsd 3.02092e+02 -1.25015e+00 1.91687e-04 DD step 23968999 load imb.: force 18.3% Step Time Lambda 23969000 479380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07183e+03 1.24251e+04 2.43347e+01 1.13252e+02 -9.08759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56699e+04 -1.53468e+04 -1.26258e+05 3.19919e+04 -9.42662e+04 Temperature Pressure (bar) Constr. rmsd 3.06018e+02 1.00483e+02 2.01557e-04 DD step 23969499 load imb.: force 17.4% Step Time Lambda 23969500 479390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08151e+03 1.20743e+04 1.99027e+01 5.75128e+01 -9.14651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46750e+04 -1.52514e+04 -1.26158e+05 3.18117e+04 -9.43465e+04 Temperature Pressure (bar) Constr. rmsd 3.04294e+02 3.73824e+01 2.01618e-04 DD step 23969999 load imb.: force 18.1% Step Time Lambda 23970000 479400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01786e+03 1.23899e+04 2.54358e+01 5.63643e+01 -9.10527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52629e+04 -1.52618e+04 -1.26088e+05 3.12760e+04 -9.48119e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 2.35821e+01 1.82385e-04 DD step 23970499 load imb.: force 17.5% Step Time Lambda 23970500 479410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12429e+03 1.21454e+04 2.98847e+01 7.25768e+01 -9.10488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49186e+04 -1.53156e+04 -1.25911e+05 3.13012e+04 -9.46098e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 9.78326e+00 2.03816e-04 DD step 23970999 load imb.: force 19.5% Step Time Lambda 23971000 479420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26349e+03 1.22327e+04 2.50911e+01 6.92562e+01 -9.11708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53055e+04 -1.54784e+04 -1.26364e+05 3.14352e+04 -9.49289e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 -2.58042e+01 1.97128e-04 DD step 23971499 load imb.: force 20.2% Step Time Lambda 23971500 479430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05191e+03 1.20402e+04 2.30704e+01 6.85972e+01 -9.12876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47939e+04 -1.52737e+04 -1.26172e+05 3.14800e+04 -9.46915e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 -1.90279e+01 1.97450e-04 DD step 23971999 load imb.: force 21.0% Step Time Lambda 23972000 479440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85572e+03 1.22555e+04 2.72768e+01 6.96763e+01 -9.14014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48795e+04 -1.52670e+04 -1.26340e+05 3.12474e+04 -9.50923e+04 Temperature Pressure (bar) Constr. rmsd 2.98897e+02 -5.26632e+01 2.00603e-04 DD step 23972499 load imb.: force 17.2% Step Time Lambda 23972500 479450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89930e+03 1.21098e+04 3.60895e+01 6.18546e+01 -9.13620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48669e+04 -1.52082e+04 -1.26330e+05 3.13494e+04 -9.49806e+04 Temperature Pressure (bar) Constr. rmsd 2.99872e+02 -2.58021e+01 1.84439e-04 DD step 23972999 load imb.: force 19.6% Step Time Lambda 23973000 479460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17253e+03 1.23656e+04 3.08968e+01 8.52305e+01 -9.13309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49821e+04 -1.53005e+04 -1.25959e+05 3.13730e+04 -9.45862e+04 Temperature Pressure (bar) Constr. rmsd 3.00098e+02 3.87200e+00 1.91294e-04 DD step 23973499 load imb.: force 21.4% Step Time Lambda 23973500 479470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16846e+03 1.21545e+04 1.93679e+01 6.73435e+01 -9.13175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45360e+04 -1.52745e+04 -1.25718e+05 3.11184e+04 -9.46000e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 2.35683e+01 1.87605e-04 DD step 23973999 load imb.: force 21.0% Step Time Lambda 23974000 479480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04374e+03 1.21354e+04 4.30765e+01 7.07516e+01 -9.04506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49963e+04 -1.52083e+04 -1.25362e+05 3.17113e+04 -9.36508e+04 Temperature Pressure (bar) Constr. rmsd 3.03334e+02 3.48623e+01 1.90199e-04 DD step 23974499 load imb.: force 18.7% Step Time Lambda 23974500 479490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10856e+03 1.20066e+04 3.66108e+01 7.51585e+01 -9.15017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42534e+04 -1.52245e+04 -1.25753e+05 3.13462e+04 -9.44065e+04 Temperature Pressure (bar) Constr. rmsd 2.99842e+02 3.79203e+01 2.09247e-04 DD step 23974999 load imb.: force 17.9% Step Time Lambda 23975000 479500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19115e+03 1.23588e+04 2.79469e+01 6.21030e+01 -9.09827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51602e+04 -1.53785e+04 -1.25881e+05 3.17905e+04 -9.40910e+04 Temperature Pressure (bar) Constr. rmsd 3.04091e+02 -8.26280e+00 1.91732e-04 DD step 23975499 load imb.: force 20.4% Step Time Lambda 23975500 479510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97526e+03 1.21248e+04 3.93178e+01 4.59569e+01 -9.10736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45685e+04 -1.52696e+04 -1.25726e+05 3.15658e+04 -9.41606e+04 Temperature Pressure (bar) Constr. rmsd 3.01943e+02 6.02372e+01 2.02306e-04 DD step 23975999 load imb.: force 17.3% Step Time Lambda 23976000 479520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23915e+03 1.22610e+04 3.06034e+01 8.28632e+01 -9.16804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47325e+04 -1.54163e+04 -1.26216e+05 3.13916e+04 -9.48240e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 3.63718e+00 1.96135e-04 DD step 23976499 load imb.: force 17.6% Step Time Lambda 23976500 479530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06232e+03 1.25064e+04 2.48505e+01 5.58865e+01 -9.11558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48787e+04 -1.53651e+04 -1.25750e+05 3.12872e+04 -9.44629e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 -2.89149e+01 1.99435e-04 DD step 23976999 load imb.: force 17.2% Step Time Lambda 23977000 479540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10926e+03 1.21269e+04 2.82352e+01 6.25253e+01 -9.14010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48587e+04 -1.52217e+04 -1.26155e+05 3.18910e+04 -9.42635e+04 Temperature Pressure (bar) Constr. rmsd 3.05053e+02 -2.71069e+01 1.94374e-04 DD step 23977499 load imb.: force 18.4% Step Time Lambda 23977500 479550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94220e+03 1.22322e+04 1.05256e+01 4.99013e+01 -9.09412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47942e+04 -1.52507e+04 -1.25751e+05 3.14315e+04 -9.43198e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 -6.62310e+01 1.91265e-04 DD step 23977999 load imb.: force 18.9% Step Time Lambda 23978000 479560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16646e+03 1.20023e+04 2.19524e+01 4.83555e+01 -9.10579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42312e+04 -1.51285e+04 -1.25179e+05 3.13532e+04 -9.38253e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 3.07645e+01 1.90008e-04 DD step 23978499 load imb.: force 19.0% Step Time Lambda 23978500 479570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05491e+03 1.23592e+04 2.49022e+01 6.49576e+01 -9.08793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53082e+04 -1.53953e+04 -1.26079e+05 3.11557e+04 -9.49232e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 1.83695e+02 1.93663e-04 DD step 23978999 load imb.: force 17.0% Step Time Lambda 23979000 479580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06911e+03 1.22370e+04 2.23923e+01 5.43699e+01 -9.02921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51548e+04 -1.51497e+04 -1.25214e+05 3.18119e+04 -9.34018e+04 Temperature Pressure (bar) Constr. rmsd 3.04297e+02 -6.19371e+01 2.13566e-04 DD step 23979499 load imb.: force 17.5% Step Time Lambda 23979500 479590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14566e+03 1.21088e+04 2.63276e+01 6.40633e+01 -9.17651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47223e+04 -1.52042e+04 -1.26347e+05 3.12745e+04 -9.50723e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 -8.14906e+00 1.93374e-04 DD step 23979999 load imb.: force 19.0% Step Time Lambda 23980000 479600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04286e+03 1.23612e+04 2.87535e+01 7.55434e+01 -9.10696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47734e+04 -1.52985e+04 -1.25633e+05 3.09778e+04 -9.46554e+04 Temperature Pressure (bar) Constr. rmsd 2.96317e+02 1.23432e+01 1.89018e-04 DD step 23980499 load imb.: force 17.4% Step Time Lambda 23980500 479610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01294e+03 1.21843e+04 1.30108e+01 5.97258e+01 -9.12541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46141e+04 -1.53422e+04 -1.25940e+05 3.16690e+04 -9.42714e+04 Temperature Pressure (bar) Constr. rmsd 3.02929e+02 -1.02737e+02 2.10420e-04 DD step 23980999 load imb.: force 21.7% Step Time Lambda 23981000 479620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93630e+03 1.21785e+04 2.90100e+01 6.96215e+01 -9.12720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45768e+04 -1.52327e+04 -1.25868e+05 3.11027e+04 -9.47654e+04 Temperature Pressure (bar) Constr. rmsd 2.97512e+02 3.31331e+01 1.97028e-04 DD step 23981499 load imb.: force 17.0% Step Time Lambda 23981500 479630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08969e+03 1.23778e+04 3.79763e+01 6.84546e+01 -9.13395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51616e+04 -1.52672e+04 -1.26194e+05 3.12122e+04 -9.49821e+04 Temperature Pressure (bar) Constr. rmsd 2.98560e+02 3.57731e+01 2.02203e-04 DD step 23981999 load imb.: force 17.8% Step Time Lambda 23982000 479640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10558e+03 1.22834e+04 3.51489e+01 6.27032e+01 -9.06005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46807e+04 -1.52844e+04 -1.25079e+05 3.12993e+04 -9.37794e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 5.93985e+01 1.84268e-04 DD step 23982499 load imb.: force 21.2% Step Time Lambda 23982500 479650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00830e+03 1.21621e+04 2.44766e+01 6.71345e+01 -9.04310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51021e+04 -1.53239e+04 -1.25595e+05 3.10768e+04 -9.45182e+04 Temperature Pressure (bar) Constr. rmsd 2.97265e+02 2.88963e+01 1.98935e-04 DD step 23982999 load imb.: force 18.4% Step Time Lambda 23983000 479660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03641e+03 1.24387e+04 2.50455e+01 6.49714e+01 -9.10544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50817e+04 -1.53696e+04 -1.25941e+05 3.09940e+04 -9.49466e+04 Temperature Pressure (bar) Constr. rmsd 2.96473e+02 2.32879e+01 1.90944e-04 DD step 23983499 load imb.: force 17.3% Step Time Lambda 23983500 479670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05928e+03 1.23712e+04 3.50215e+01 6.01762e+01 -9.09475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50247e+04 -1.54444e+04 -1.25891e+05 3.11016e+04 -9.47893e+04 Temperature Pressure (bar) Constr. rmsd 2.97502e+02 -8.04083e+01 1.92512e-04 DD step 23983999 load imb.: force 16.7% Step Time Lambda 23984000 479680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08726e+03 1.21501e+04 4.28268e+01 4.67122e+01 -9.14080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53519e+04 -1.52642e+04 -1.26697e+05 3.13786e+04 -9.53186e+04 Temperature Pressure (bar) Constr. rmsd 3.00151e+02 1.70097e+01 2.00438e-04 DD step 23984499 load imb.: force 20.0% Step Time Lambda 23984500 479690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18961e+03 1.23539e+04 3.06918e+01 7.87765e+01 -9.14852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52983e+04 -1.53012e+04 -1.26432e+05 3.13170e+04 -9.51148e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 5.30559e+01 1.97984e-04 DD step 23984999 load imb.: force 17.3% Step Time Lambda 23985000 479700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99521e+03 1.22638e+04 3.26116e+01 6.87418e+01 -9.11976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44808e+04 -1.52770e+04 -1.25595e+05 3.17854e+04 -9.38097e+04 Temperature Pressure (bar) Constr. rmsd 3.04043e+02 -2.86005e+01 2.03249e-04 DD step 23985499 load imb.: force 18.0% Step Time Lambda 23985500 479710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21373e+03 1.22741e+04 2.04873e+01 7.30465e+01 -9.19601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43873e+04 -1.52730e+04 -1.26039e+05 3.16604e+04 -9.43786e+04 Temperature Pressure (bar) Constr. rmsd 3.02847e+02 -5.78709e+01 2.01211e-04 DD step 23985999 load imb.: force 21.4% Step Time Lambda 23986000 479720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80783e+03 1.23065e+04 2.85287e+01 5.50514e+01 -9.07669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46908e+04 -1.52367e+04 -1.25496e+05 3.12998e+04 -9.41967e+04 Temperature Pressure (bar) Constr. rmsd 2.99398e+02 -1.20089e+01 1.88661e-04 DD step 23986499 load imb.: force 17.5% Step Time Lambda 23986500 479730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18009e+03 1.23249e+04 2.55394e+01 4.72154e+01 -9.05140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50195e+04 -1.54075e+04 -1.25363e+05 3.16037e+04 -9.37597e+04 Temperature Pressure (bar) Constr. rmsd 3.02305e+02 -1.27743e+01 1.95372e-04 DD step 23986999 load imb.: force 15.9% Step Time Lambda 23987000 479740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09484e+03 1.20916e+04 2.07384e+01 5.09874e+01 -9.11280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49139e+04 -1.51767e+04 -1.25961e+05 3.16139e+04 -9.43466e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 3.25103e+01 1.98108e-04 DD step 23987499 load imb.: force 17.8% Step Time Lambda 23987500 479750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24384e+03 1.21659e+04 2.62146e+01 7.05047e+01 -9.12800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48622e+04 -1.52460e+04 -1.25882e+05 3.11995e+04 -9.46822e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 -1.95091e+01 1.92977e-04 DD step 23987999 load imb.: force 18.0% Step Time Lambda 23988000 479760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12310e+03 1.24067e+04 2.61722e+01 5.53597e+01 -9.11102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52510e+04 -1.53753e+04 -1.26125e+05 3.15604e+04 -9.45648e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 -1.17540e+01 1.91907e-04 DD step 23988499 load imb.: force 18.1% Step Time Lambda 23988500 479770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24462e+03 1.23034e+04 3.53253e+01 5.38649e+01 -9.11519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51424e+04 -1.53702e+04 -1.26027e+05 3.14136e+04 -9.46137e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 9.62349e+01 1.91032e-04 DD step 23988999 load imb.: force 16.8% Step Time Lambda 23989000 479780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01015e+03 1.21912e+04 3.15950e+01 3.97131e+01 -9.12742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51105e+04 -1.52160e+04 -1.26328e+05 3.15202e+04 -9.48079e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 6.26474e+01 1.89221e-04 DD step 23989499 load imb.: force 18.1% Step Time Lambda 23989500 479790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92240e+03 1.22581e+04 1.49723e+01 6.32045e+01 -9.12903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48502e+04 -1.52827e+04 -1.26165e+05 3.10430e+04 -9.51215e+04 Temperature Pressure (bar) Constr. rmsd 2.96942e+02 5.68957e+01 2.02706e-04 DD step 23989999 load imb.: force 19.8% Step Time Lambda 23990000 479800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08137e+03 1.22405e+04 3.93499e+01 5.95981e+01 -9.16339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49120e+04 -1.52142e+04 -1.26339e+05 3.15164e+04 -9.48230e+04 Temperature Pressure (bar) Constr. rmsd 3.01469e+02 8.64055e+01 1.92944e-04 DD step 23990499 load imb.: force 19.1% Step Time Lambda 23990500 479810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92362e+03 1.23327e+04 4.80410e+01 6.72696e+01 -9.12783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53115e+04 -1.52738e+04 -1.26492e+05 3.13101e+04 -9.51819e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 -3.27832e+01 1.95411e-04 DD step 23990999 load imb.: force 20.8% Step Time Lambda 23991000 479820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12341e+03 1.23988e+04 2.82198e+01 7.32476e+01 -9.08395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50238e+04 -1.53240e+04 -1.25564e+05 3.12977e+04 -9.42659e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 -5.96055e+01 1.94223e-04 DD step 23991499 load imb.: force 19.1% Step Time Lambda 23991500 479830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88998e+03 1.21311e+04 1.99693e+01 4.93487e+01 -9.11064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41697e+04 -1.51593e+04 -1.25345e+05 3.13619e+04 -9.39832e+04 Temperature Pressure (bar) Constr. rmsd 2.99991e+02 4.21823e+01 1.94021e-04 DD step 23991999 load imb.: force 18.8% Step Time Lambda 23992000 479840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02144e+03 1.22353e+04 1.73686e+01 5.43478e+01 -9.13676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50517e+04 -1.53329e+04 -1.26424e+05 3.14595e+04 -9.49643e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 1.02678e+02 2.03096e-04 DD step 23992499 load imb.: force 18.5% Step Time Lambda 23992500 479850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15690e+03 1.23118e+04 3.01595e+01 6.54386e+01 -9.10509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50297e+04 -1.54804e+04 -1.25997e+05 3.16637e+04 -9.43331e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 5.50712e+01 2.02233e-04 DD step 23992999 load imb.: force 18.7% Step Time Lambda 23993000 479860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06436e+03 1.23255e+04 2.34175e+01 5.96651e+01 -9.04005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54174e+04 -1.54134e+04 -1.25758e+05 3.13140e+04 -9.44443e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 7.87364e+01 1.98125e-04 DD step 23993499 load imb.: force 17.9% Step Time Lambda 23993500 479870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17053e+03 1.21114e+04 1.77013e+01 7.40083e+01 -9.06588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48711e+04 -1.54465e+04 -1.25603e+05 3.11752e+04 -9.44276e+04 Temperature Pressure (bar) Constr. rmsd 2.98206e+02 2.24064e+01 2.01380e-04 DD step 23993999 load imb.: force 17.7% Step Time Lambda 23994000 479880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08538e+03 1.24588e+04 2.96341e+01 6.39011e+01 -9.13255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55289e+04 -1.54576e+04 -1.26674e+05 3.16516e+04 -9.50227e+04 Temperature Pressure (bar) Constr. rmsd 3.02763e+02 7.55149e+00 1.96052e-04 DD step 23994499 load imb.: force 18.8% Step Time Lambda 23994500 479890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08895e+03 1.24118e+04 2.53697e+01 6.58604e+01 -9.13436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52607e+04 -1.54402e+04 -1.26452e+05 3.13627e+04 -9.50897e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -7.46721e+00 1.89114e-04 DD step 23994999 load imb.: force 18.1% Step Time Lambda 23995000 479900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94967e+03 1.20316e+04 3.65828e+01 7.41790e+01 -9.09794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50004e+04 -1.52856e+04 -1.26173e+05 3.09939e+04 -9.51795e+04 Temperature Pressure (bar) Constr. rmsd 2.96472e+02 1.66063e+01 1.89906e-04 DD step 23995499 load imb.: force 19.1% Step Time Lambda 23995500 479910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06729e+03 1.19881e+04 4.62857e+01 6.30656e+01 -9.10125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46145e+04 -1.51956e+04 -1.25658e+05 3.15504e+04 -9.41075e+04 Temperature Pressure (bar) Constr. rmsd 3.01795e+02 -5.62554e+01 1.95114e-04 DD step 23995999 load imb.: force 19.3% Step Time Lambda 23996000 479920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25184e+03 1.20693e+04 4.49890e+01 4.38601e+01 -9.15373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45180e+04 -1.52390e+04 -1.25884e+05 3.15920e+04 -9.42924e+04 Temperature Pressure (bar) Constr. rmsd 3.02193e+02 4.30157e+01 1.98145e-04 DD step 23996499 load imb.: force 21.7% Step Time Lambda 23996500 479930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16840e+03 1.23316e+04 5.25704e+01 6.93601e+01 -9.16690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53068e+04 -1.54295e+04 -1.26783e+05 3.14781e+04 -9.53053e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 8.45826e+01 2.05226e-04 DD step 23996999 load imb.: force 18.5% Step Time Lambda 23997000 479940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04177e+03 1.21305e+04 3.13686e+01 6.41975e+01 -9.19569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44021e+04 -1.51996e+04 -1.26291e+05 3.16929e+04 -9.45980e+04 Temperature Pressure (bar) Constr. rmsd 3.03158e+02 -3.82738e-01 2.06908e-04 DD step 23997499 load imb.: force 18.1% Step Time Lambda 23997500 479950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11638e+03 1.21262e+04 3.24938e+01 8.81247e+01 -9.16493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41881e+04 -1.51412e+04 -1.25615e+05 3.16640e+04 -9.39514e+04 Temperature Pressure (bar) Constr. rmsd 3.02882e+02 -1.93843e+01 2.03075e-04 DD step 23997999 load imb.: force 18.7% Step Time Lambda 23998000 479960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00706e+03 1.22404e+04 3.27235e+01 6.57401e+01 -9.09886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48344e+04 -1.52822e+04 -1.25759e+05 3.11385e+04 -9.46209e+04 Temperature Pressure (bar) Constr. rmsd 2.97855e+02 -8.45564e+01 1.96153e-04 DD step 23998499 load imb.: force 18.0% Step Time Lambda 23998500 479970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28450e+03 1.22302e+04 3.48863e+01 6.51098e+01 -9.15560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42811e+04 -1.52531e+04 -1.25475e+05 3.16336e+04 -9.38418e+04 Temperature Pressure (bar) Constr. rmsd 3.02591e+02 9.40220e+00 1.93726e-04 DD step 23998999 load imb.: force 18.5% Step Time Lambda 23999000 479980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09500e+03 1.22181e+04 2.18930e+01 7.63913e+01 -9.08461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52997e+04 -1.52848e+04 -1.26019e+05 3.15995e+04 -9.44198e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 1.56935e+02 1.97254e-04 DD step 23999499 load imb.: force 18.3% Step Time Lambda 23999500 479990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06370e+03 1.20842e+04 2.82917e+01 7.60381e+01 -9.10507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41013e+04 -1.51555e+04 -1.25055e+05 3.11249e+04 -9.39304e+04 Temperature Pressure (bar) Constr. rmsd 2.97725e+02 -6.42657e+01 1.95408e-04 DD step 23999999 load imb.: force 16.9% Step Time Lambda 24000000 480000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14987e+03 1.20488e+04 2.07966e+01 5.09336e+01 -9.14980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41185e+04 -1.50707e+04 -1.25417e+05 3.17722e+04 -9.36446e+04 Temperature Pressure (bar) Constr. rmsd 3.03917e+02 -8.81449e+01 1.92121e-04 DD step 24000499 load imb.: force 18.5% Step Time Lambda 24000500 480010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11120e+03 1.22894e+04 2.90959e+01 6.74784e+01 -9.13742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43301e+04 -1.51870e+04 -1.25394e+05 3.11079e+04 -9.42862e+04 Temperature Pressure (bar) Constr. rmsd 2.97562e+02 3.67199e+01 1.94649e-04 DD step 24000999 load imb.: force 20.1% Step Time Lambda 24001000 480020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03523e+03 1.22349e+04 3.17181e+01 7.13511e+01 -9.11574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44526e+04 -1.53314e+04 -1.25568e+05 3.17085e+04 -9.38596e+04 Temperature Pressure (bar) Constr. rmsd 3.03308e+02 2.49555e+00 1.92190e-04 DD step 24001499 load imb.: force 16.1% Step Time Lambda 24001500 480030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84711e+03 1.23273e+04 3.45757e+01 6.64370e+01 -9.07844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46328e+04 -1.52621e+04 -1.25404e+05 3.13584e+04 -9.40455e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 -6.74048e+01 2.03249e-04 DD step 24001999 load imb.: force 17.0% Step Time Lambda 24002000 480040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13169e+03 1.21655e+04 2.24348e+01 5.38299e+01 -9.16535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48187e+04 -1.53204e+04 -1.26419e+05 3.13933e+04 -9.50258e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 1.75798e+01 2.08871e-04 DD step 24002499 load imb.: force 18.5% Step Time Lambda 24002500 480050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14810e+03 1.20529e+04 3.44308e+01 6.46204e+01 -9.13589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51499e+04 -1.53069e+04 -1.26516e+05 3.12239e+04 -9.52918e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 4.77553e+01 1.95807e-04 DD step 24002999 load imb.: force 19.7% Step Time Lambda 24003000 480060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21298e+03 1.22403e+04 3.28445e+01 6.68067e+01 -9.11845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46850e+04 -1.52498e+04 -1.25566e+05 3.15794e+04 -9.39870e+04 Temperature Pressure (bar) Constr. rmsd 3.02072e+02 -2.76659e+01 1.82307e-04 DD step 24003499 load imb.: force 18.9% Step Time Lambda 24003500 480070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37923e+03 1.22887e+04 2.36008e+01 5.30857e+01 -9.13082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45863e+04 -1.52660e+04 -1.25416e+05 3.14197e+04 -9.39962e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 4.83811e+01 2.14739e-04 DD step 24003999 load imb.: force 18.9% Step Time Lambda 24004000 480080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02961e+03 1.23597e+04 3.57808e+01 6.05695e+01 -9.14514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51714e+04 -1.52492e+04 -1.26386e+05 3.13139e+04 -9.50725e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 -2.45377e+01 2.05823e-04 DD step 24004499 load imb.: force 18.1% Step Time Lambda 24004500 480090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93600e+03 1.22050e+04 2.04642e+01 7.01357e+01 -9.18659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45919e+04 -1.52923e+04 -1.26519e+05 3.10033e+04 -9.55152e+04 Temperature Pressure (bar) Constr. rmsd 2.96561e+02 6.05430e+00 1.95598e-04 DD step 24004999 load imb.: force 17.2% Step Time Lambda 24005000 480100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00307e+03 1.22841e+04 1.69705e+01 6.27257e+01 -9.13561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46292e+04 -1.52149e+04 -1.25833e+05 3.12157e+04 -9.46176e+04 Temperature Pressure (bar) Constr. rmsd 2.98593e+02 2.78090e+01 1.92982e-04 DD step 24005499 load imb.: force 18.3% Step Time Lambda 24005500 480110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95299e+03 1.23615e+04 1.41388e+01 6.51621e+01 -9.14523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51492e+04 -1.52758e+04 -1.26484e+05 3.12869e+04 -9.51966e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 -5.64326e+01 2.06213e-04 DD step 24005999 load imb.: force 18.4% Step Time Lambda 24006000 480120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92658e+03 1.23051e+04 2.23561e+01 7.43099e+01 -9.10131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55123e+04 -1.53639e+04 -1.26561e+05 3.14733e+04 -9.50878e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 -2.27875e+01 1.94048e-04 DD step 24006499 load imb.: force 16.9% Step Time Lambda 24006500 480130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30616e+03 1.22378e+04 2.29206e+01 4.19891e+01 -9.15238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48223e+04 -1.53738e+04 -1.26111e+05 3.14500e+04 -9.46611e+04 Temperature Pressure (bar) Constr. rmsd 3.00834e+02 3.67133e+01 1.99890e-04 DD step 24006999 load imb.: force 17.1% Step Time Lambda 24007000 480140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01232e+03 1.19956e+04 2.30257e+01 6.35364e+01 -9.15589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44949e+04 -1.51968e+04 -1.26156e+05 3.12171e+04 -9.49390e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 -1.31549e+02 1.93615e-04 DD step 24007499 load imb.: force 18.2% Step Time Lambda 24007500 480150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99528e+03 1.21359e+04 2.42443e+01 7.25845e+01 -9.13567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45625e+04 -1.52019e+04 -1.25893e+05 3.16503e+04 -9.42428e+04 Temperature Pressure (bar) Constr. rmsd 3.02751e+02 1.38302e+01 1.88941e-04 DD step 24007999 load imb.: force 21.0% Step Time Lambda 24008000 480160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06601e+03 1.19475e+04 2.09736e+01 7.32006e+01 -9.16171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46332e+04 -1.51377e+04 -1.26280e+05 3.17630e+04 -9.45172e+04 Temperature Pressure (bar) Constr. rmsd 3.03829e+02 5.20372e+01 2.03225e-04 DD step 24008499 load imb.: force 20.2% Step Time Lambda 24008500 480170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07367e+03 1.22145e+04 3.12039e+01 8.14679e+01 -9.11468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54152e+04 -1.52641e+04 -1.26425e+05 3.11728e+04 -9.52524e+04 Temperature Pressure (bar) Constr. rmsd 2.98183e+02 1.25872e+01 1.90577e-04 DD step 24008999 load imb.: force 20.1% Step Time Lambda 24009000 480180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20379e+03 1.21302e+04 4.15433e+01 5.27403e+01 -9.16773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49846e+04 -1.51745e+04 -1.26408e+05 3.19865e+04 -9.44218e+04 Temperature Pressure (bar) Constr. rmsd 3.05966e+02 1.11701e+02 2.08065e-04 DD step 24009499 load imb.: force 18.8% Step Time Lambda 24009500 480190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12764e+03 1.20368e+04 1.78811e+01 5.08539e+01 -9.15727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44182e+04 -1.50880e+04 -1.25846e+05 3.15162e+04 -9.43296e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 -3.43866e+00 1.90681e-04 DD step 24009999 load imb.: force 20.1% Step Time Lambda 24010000 480200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15840e+03 1.21180e+04 1.69431e+01 6.05344e+01 -9.09956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45623e+04 -1.52677e+04 -1.25472e+05 3.15591e+04 -9.39125e+04 Temperature Pressure (bar) Constr. rmsd 3.01878e+02 -5.62287e+01 1.98401e-04 DD step 24010499 load imb.: force 18.6% Step Time Lambda 24010500 480210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19699e+03 1.20945e+04 3.49379e+01 5.11315e+01 -9.12927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44223e+04 -1.50899e+04 -1.25427e+05 3.12050e+04 -9.42224e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 4.92669e+01 1.99072e-04 DD step 24010999 load imb.: force 18.6% Step Time Lambda 24011000 480220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10621e+03 1.20710e+04 1.92387e+01 5.78070e+01 -9.10458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48987e+04 -1.51878e+04 -1.25878e+05 3.15270e+04 -9.43510e+04 Temperature Pressure (bar) Constr. rmsd 3.01571e+02 1.63450e+01 1.89036e-04 DD step 24011499 load imb.: force 17.8% Step Time Lambda 24011500 480230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10008e+03 1.21588e+04 1.75946e+01 7.09815e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43299e+04 -1.52352e+04 -1.25317e+05 3.15891e+04 -9.37275e+04 Temperature Pressure (bar) Constr. rmsd 3.02165e+02 3.41392e+01 1.95312e-04 DD step 24011999 load imb.: force 19.0% Step Time Lambda 24012000 480240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08570e+03 1.22047e+04 3.17502e+01 7.68356e+01 -9.15025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50849e+04 -1.52986e+04 -1.26487e+05 3.12995e+04 -9.51875e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 -7.95218e+01 1.94303e-04 DD step 24012499 load imb.: force 23.4% Step Time Lambda 24012500 480250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23061e+03 1.20321e+04 2.65212e+01 4.18472e+01 -9.09378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48919e+04 -1.52968e+04 -1.25796e+05 3.14398e+04 -9.43557e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 1.78603e+01 1.90669e-04 DD step 24012999 load imb.: force 21.9% Step Time Lambda 24013000 480260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03294e+03 1.23417e+04 3.34002e+01 5.56096e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51579e+04 -1.53882e+04 -1.26182e+05 3.13568e+04 -9.48248e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 1.70666e+01 2.02736e-04 DD step 24013499 load imb.: force 20.0% Step Time Lambda 24013500 480270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98970e+03 1.21574e+04 3.84847e+01 5.77730e+01 -9.12576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45126e+04 -1.51291e+04 -1.25656e+05 3.09993e+04 -9.46567e+04 Temperature Pressure (bar) Constr. rmsd 2.96523e+02 -7.62259e+01 1.89620e-04 DD step 24013999 load imb.: force 20.6% Step Time Lambda 24014000 480280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08587e+03 1.19964e+04 3.12985e+01 5.68011e+01 -9.10228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42357e+04 -1.50589e+04 -1.25147e+05 3.15785e+04 -9.35684e+04 Temperature Pressure (bar) Constr. rmsd 3.02064e+02 -7.91234e+01 1.93872e-04 DD step 24014499 load imb.: force 22.3% Step Time Lambda 24014500 480290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14088e+03 1.21985e+04 2.33963e+01 8.02286e+01 -9.14503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49768e+04 -1.51816e+04 -1.26166e+05 3.13700e+04 -9.47957e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 -5.88218e+01 1.90889e-04 DD step 24014999 load imb.: force 18.3% Step Time Lambda 24015000 480300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09457e+03 1.21317e+04 6.92525e+00 3.93318e+01 -9.11979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45734e+04 -1.51785e+04 -1.25677e+05 3.14370e+04 -9.42403e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 6.29346e+01 2.02251e-04 DD step 24015499 load imb.: force 19.1% Step Time Lambda 24015500 480310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92369e+03 1.23701e+04 3.70828e+01 6.08183e+01 -9.17508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48800e+04 -1.53607e+04 -1.26600e+05 3.10773e+04 -9.55225e+04 Temperature Pressure (bar) Constr. rmsd 2.97269e+02 9.47067e+01 2.01414e-04 DD step 24015999 load imb.: force 19.1% Step Time Lambda 24016000 480320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86562e+03 1.22457e+04 2.44106e+01 5.09667e+01 -9.14985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47520e+04 -1.52014e+04 -1.26265e+05 3.13611e+04 -9.49042e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 -6.90640e+01 1.89777e-04 DD step 24016499 load imb.: force 24.0% Step Time Lambda 24016500 480330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93175e+03 1.22017e+04 3.95410e+01 6.47468e+01 -9.11132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44673e+04 -1.52212e+04 -1.25564e+05 3.14003e+04 -9.41636e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 -1.29212e+02 1.99133e-04 DD step 24016999 load imb.: force 21.5% Step Time Lambda 24017000 480340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92354e+03 1.18221e+04 1.85531e+01 8.02560e+01 -9.17385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40999e+04 -1.49191e+04 -1.25913e+05 3.09508e+04 -9.49622e+04 Temperature Pressure (bar) Constr. rmsd 2.96059e+02 8.38152e+00 1.93192e-04 DD step 24017499 load imb.: force 17.8% Step Time Lambda 24017500 480350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13785e+03 1.20273e+04 2.42965e+01 5.87044e+01 -9.15559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46574e+04 -1.51595e+04 -1.26125e+05 3.15264e+04 -9.45982e+04 Temperature Pressure (bar) Constr. rmsd 3.01565e+02 2.66779e+01 1.90638e-04 DD step 24017999 load imb.: force 17.9% Step Time Lambda 24018000 480360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11167e+03 1.22478e+04 1.50910e+01 4.42923e+01 -9.07438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49907e+04 -1.52998e+04 -1.25616e+05 3.11267e+04 -9.44889e+04 Temperature Pressure (bar) Constr. rmsd 2.97742e+02 3.66732e+01 1.92286e-04 DD step 24018499 load imb.: force 18.4% Step Time Lambda 24018500 480370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14129e+03 1.22113e+04 2.89336e+01 6.78619e+01 -9.10388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46202e+04 -1.51742e+04 -1.25384e+05 3.14446e+04 -9.39393e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 1.06396e+01 1.88642e-04 DD step 24018999 load imb.: force 19.3% Step Time Lambda 24019000 480380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15892e+03 1.22422e+04 2.43315e+01 7.07679e+01 -9.11616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47732e+04 -1.52832e+04 -1.25722e+05 3.11668e+04 -9.45551e+04 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 -8.81795e+01 1.93469e-04 DD step 24019499 load imb.: force 20.2% Step Time Lambda 24019500 480390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03585e+03 1.21803e+04 2.57060e+01 4.50453e+01 -9.16319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46901e+04 -1.50838e+04 -1.26119e+05 3.13678e+04 -9.47511e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 -4.79812e+01 2.08452e-04 DD step 24019999 load imb.: force 16.6% Step Time Lambda 24020000 480400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95878e+03 1.24044e+04 2.35938e+01 8.35474e+01 -9.16326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52299e+04 -1.52877e+04 -1.26680e+05 3.14620e+04 -9.52180e+04 Temperature Pressure (bar) Constr. rmsd 3.00949e+02 -1.02204e+02 1.95767e-04 DD step 24020499 load imb.: force 20.4% Step Time Lambda 24020500 480410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06931e+03 1.20722e+04 3.08007e+01 6.38975e+01 -9.13004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43700e+04 -1.52646e+04 -1.25699e+05 3.10501e+04 -9.46487e+04 Temperature Pressure (bar) Constr. rmsd 2.97009e+02 1.57803e+01 1.90913e-04 DD step 24020999 load imb.: force 18.7% Step Time Lambda 24021000 480420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09606e+03 1.22211e+04 3.46533e+01 5.63184e+01 -9.12245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43711e+04 -1.52289e+04 -1.25416e+05 3.10147e+04 -9.44017e+04 Temperature Pressure (bar) Constr. rmsd 2.96671e+02 6.26057e+00 1.93821e-04 DD step 24021499 load imb.: force 19.9% Step Time Lambda 24021500 480430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13744e+03 1.24361e+04 3.64399e+01 6.28582e+01 -9.16368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54189e+04 -1.53723e+04 -1.26755e+05 3.16395e+04 -9.51157e+04 Temperature Pressure (bar) Constr. rmsd 3.02647e+02 4.49975e+01 1.98969e-04 DD step 24021999 load imb.: force 17.8% Step Time Lambda 24022000 480440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11755e+03 1.23434e+04 2.31490e+01 5.44626e+01 -9.10543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48331e+04 -1.53065e+04 -1.25655e+05 3.12333e+04 -9.44219e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 -6.63144e+01 1.85177e-04 DD step 24022499 load imb.: force 19.7% Step Time Lambda 24022500 480450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20862e+03 1.21230e+04 4.11502e+01 4.82195e+01 -9.10895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52073e+04 -1.54052e+04 -1.26281e+05 3.13290e+04 -9.49520e+04 Temperature Pressure (bar) Constr. rmsd 2.99677e+02 4.74414e+01 1.97363e-04 DD step 24022999 load imb.: force 24.8% Step Time Lambda 24023000 480460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04276e+03 1.21956e+04 3.31491e+01 4.40697e+01 -9.15494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42255e+04 -1.52693e+04 -1.25729e+05 3.16800e+04 -9.40487e+04 Temperature Pressure (bar) Constr. rmsd 3.03034e+02 -2.87237e+01 2.07966e-04 DD step 24023499 load imb.: force 21.8% Step Time Lambda 24023500 480470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03001e+03 1.22736e+04 3.60205e+01 5.75776e+01 -9.10203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49591e+04 -1.52712e+04 -1.25853e+05 3.15303e+04 -9.43230e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 8.20701e+01 1.88472e-04 DD step 24023999 load imb.: force 17.9% Step Time Lambda 24024000 480480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08499e+03 1.20961e+04 3.21920e+01 5.77774e+01 -9.14265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44697e+04 -1.50794e+04 -1.25705e+05 3.14853e+04 -9.42192e+04 Temperature Pressure (bar) Constr. rmsd 3.01172e+02 -1.41652e+01 2.04657e-04 DD step 24024499 load imb.: force 19.7% Step Time Lambda 24024500 480490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96608e+03 1.21302e+04 1.49607e+01 4.29735e+01 -9.06659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42286e+04 -1.51899e+04 -1.24930e+05 3.13613e+04 -9.35688e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 -3.99803e+01 2.05803e-04 DD step 24024999 load imb.: force 19.3% Step Time Lambda 24025000 480500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07055e+03 1.22940e+04 1.70802e+01 6.22310e+01 -9.16345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46058e+04 -1.53653e+04 -1.26162e+05 3.12902e+04 -9.48715e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 -8.76755e+01 1.95037e-04 DD step 24025499 load imb.: force 18.7% Step Time Lambda 24025500 480510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90713e+03 1.22278e+04 3.94020e+01 6.49880e+01 -9.12108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45847e+04 -1.50819e+04 -1.25638e+05 3.14808e+04 -9.41572e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 -3.37233e+01 1.88150e-04 DD step 24025999 load imb.: force 19.0% Step Time Lambda 24026000 480520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06689e+03 1.21023e+04 3.07274e+01 6.24432e+01 -9.10950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45689e+04 -1.52856e+04 -1.25687e+05 3.14067e+04 -9.42804e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 7.63238e+01 1.87729e-04 DD step 24026499 load imb.: force 24.9% Step Time Lambda 24026500 480530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15310e+03 1.21518e+04 2.45448e+01 6.86212e+01 -9.14256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42192e+04 -1.50092e+04 -1.25256e+05 3.17617e+04 -9.34941e+04 Temperature Pressure (bar) Constr. rmsd 3.03817e+02 -6.17192e+01 1.94720e-04 DD step 24026999 load imb.: force 22.5% Step Time Lambda 24027000 480540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01280e+03 1.23061e+04 2.54810e+01 7.86844e+01 -9.10858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50101e+04 -1.52699e+04 -1.25943e+05 3.12706e+04 -9.46721e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 5.26138e+01 1.94697e-04 DD step 24027499 load imb.: force 23.5% Step Time Lambda 24027500 480550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94033e+03 1.22718e+04 3.82555e+01 5.49652e+01 -9.13331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49181e+04 -1.52012e+04 -1.26147e+05 3.19105e+04 -9.42366e+04 Temperature Pressure (bar) Constr. rmsd 3.05239e+02 -8.41530e+00 1.97506e-04 DD step 24027999 load imb.: force 22.4% Step Time Lambda 24028000 480560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06397e+03 1.25026e+04 2.72208e+01 5.78755e+01 -9.12908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51865e+04 -1.54368e+04 -1.26262e+05 3.13007e+04 -9.49616e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 2.76259e+01 2.01818e-04 DD step 24028499 load imb.: force 22.5% Step Time Lambda 24028500 480570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12472e+03 1.24153e+04 3.50512e+01 5.39957e+01 -9.16334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46753e+04 -1.53529e+04 -1.26033e+05 3.11592e+04 -9.48733e+04 Temperature Pressure (bar) Constr. rmsd 2.98053e+02 -6.92064e+01 2.04315e-04 DD step 24028999 load imb.: force 21.7% Step Time Lambda 24029000 480580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10007e+03 1.24317e+04 2.14910e+01 6.69934e+01 -9.12696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56763e+04 -1.54356e+04 -1.26761e+05 3.15599e+04 -9.52014e+04 Temperature Pressure (bar) Constr. rmsd 3.01886e+02 1.84909e+00 1.88974e-04 DD step 24029499 load imb.: force 19.6% Step Time Lambda 24029500 480590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06086e+03 1.23035e+04 2.60731e+01 6.66711e+01 -9.11448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48447e+04 -1.52587e+04 -1.25791e+05 3.15852e+04 -9.42059e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 2.63067e+01 2.08422e-04 DD step 24029999 load imb.: force 18.3% Step Time Lambda 24030000 480600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08074e+03 1.22983e+04 1.95748e+01 5.48861e+01 -9.11847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47066e+04 -1.52456e+04 -1.25683e+05 3.15140e+04 -9.41695e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 -2.29041e+01 2.00563e-04 DD step 24030499 load imb.: force 20.9% Step Time Lambda 24030500 480610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23649e+03 1.22246e+04 3.10499e+01 6.10459e+01 -9.07157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50017e+04 -1.52975e+04 -1.25462e+05 3.11252e+04 -9.43365e+04 Temperature Pressure (bar) Constr. rmsd 2.97728e+02 2.68272e+01 1.94317e-04 DD step 24030999 load imb.: force 21.2% Step Time Lambda 24031000 480620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23572e+03 1.24516e+04 2.15442e+01 6.14907e+01 -9.12472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50434e+04 -1.53990e+04 -1.25919e+05 3.10132e+04 -9.49061e+04 Temperature Pressure (bar) Constr. rmsd 2.96656e+02 1.11781e+01 2.03506e-04 DD step 24031499 load imb.: force 21.8% Step Time Lambda 24031500 480630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17846e+03 1.21178e+04 2.84635e+01 6.78920e+01 -9.14466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42845e+04 -1.51040e+04 -1.25443e+05 3.15975e+04 -9.38450e+04 Temperature Pressure (bar) Constr. rmsd 3.02245e+02 3.88252e+01 1.94743e-04 DD step 24031999 load imb.: force 16.7% Step Time Lambda 24032000 480640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03937e+03 1.25788e+04 3.07124e+01 4.12573e+01 -9.11988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50651e+04 -1.53931e+04 -1.25967e+05 3.15377e+04 -9.44291e+04 Temperature Pressure (bar) Constr. rmsd 3.01674e+02 -1.33166e+01 1.90454e-04 DD step 24032499 load imb.: force 24.0% Step Time Lambda 24032500 480650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91991e+03 1.22928e+04 1.74223e+01 5.88899e+01 -9.10873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42158e+04 -1.52107e+04 -1.25225e+05 3.15046e+04 -9.37202e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 -1.43935e+02 1.94784e-04 DD step 24032999 load imb.: force 22.3% Step Time Lambda 24033000 480660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27771e+03 1.20591e+04 2.68445e+01 7.74554e+01 -9.15675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46052e+04 -1.52564e+04 -1.25988e+05 3.11132e+04 -9.48748e+04 Temperature Pressure (bar) Constr. rmsd 2.97613e+02 -1.04773e+02 1.79869e-04 DD step 24033499 load imb.: force 20.4% Step Time Lambda 24033500 480670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02346e+03 1.24760e+04 3.49251e+01 7.65556e+01 -9.14059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50901e+04 -1.53584e+04 -1.26244e+05 3.13289e+04 -9.49146e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 4.72227e+01 2.01594e-04 DD step 24033999 load imb.: force 18.7% Step Time Lambda 24034000 480680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13360e+03 1.21615e+04 2.84316e+01 4.64055e+01 -9.09711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49601e+04 -1.51664e+04 -1.25728e+05 3.18760e+04 -9.38517e+04 Temperature Pressure (bar) Constr. rmsd 3.04910e+02 -9.82018e+00 2.13585e-04 DD step 24034499 load imb.: force 20.4% Step Time Lambda 24034500 480690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07321e+03 1.23100e+04 3.60487e+01 7.40735e+01 -9.14442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51474e+04 -1.53042e+04 -1.26402e+05 3.15496e+04 -9.48529e+04 Temperature Pressure (bar) Constr. rmsd 3.01787e+02 -4.68356e+00 2.09801e-04 DD step 24034999 load imb.: force 17.3% Step Time Lambda 24035000 480700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13506e+03 1.24195e+04 3.36453e+01 4.37944e+01 -9.12462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48027e+04 -1.52105e+04 -1.25627e+05 3.12564e+04 -9.43710e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 -3.26254e+01 2.01406e-04 DD step 24035499 load imb.: force 18.0% Step Time Lambda 24035500 480710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11882e+03 1.25634e+04 3.29162e+01 4.93835e+01 -9.11344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56633e+04 -1.53235e+04 -1.26357e+05 3.18080e+04 -9.45486e+04 Temperature Pressure (bar) Constr. rmsd 3.04259e+02 5.65796e+01 2.01857e-04 DD step 24035999 load imb.: force 22.6% Step Time Lambda 24036000 480720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15475e+03 1.21845e+04 3.42445e+01 6.30155e+01 -9.06450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47823e+04 -1.52869e+04 -1.25278e+05 3.12690e+04 -9.40087e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 1.46340e+01 1.90024e-04 DD step 24036499 load imb.: force 20.1% Step Time Lambda 24036500 480730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15061e+03 1.23781e+04 1.68318e+01 5.43739e+01 -9.15160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52513e+04 -1.55000e+04 -1.26667e+05 3.07355e+04 -9.59318e+04 Temperature Pressure (bar) Constr. rmsd 2.94000e+02 3.25153e+00 1.92749e-04 DD step 24036999 load imb.: force 19.8% Step Time Lambda 24037000 480740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99318e+03 1.21734e+04 3.22758e+01 5.49077e+01 -9.04823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44114e+04 -1.51841e+04 -1.24824e+05 3.13390e+04 -9.34850e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 -2.18617e+01 1.90627e-04 DD step 24037499 load imb.: force 19.7% Step Time Lambda 24037500 480750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98703e+03 1.23322e+04 3.29041e+01 7.49342e+01 -9.10405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46220e+04 -1.52928e+04 -1.25528e+05 3.13788e+04 -9.41495e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 1.22183e+00 1.97817e-04 DD step 24037999 load imb.: force 20.6% Step Time Lambda 24038000 480760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02748e+03 1.21881e+04 5.12328e+01 5.84561e+01 -9.09760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43868e+04 -1.52487e+04 -1.25286e+05 3.14098e+04 -9.38765e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 -3.88655e+01 1.99902e-04 DD step 24038499 load imb.: force 19.6% Step Time Lambda 24038500 480770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15744e+03 1.22467e+04 2.56521e+01 6.03875e+01 -9.14086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50871e+04 -1.54660e+04 -1.26472e+05 3.12376e+04 -9.52340e+04 Temperature Pressure (bar) Constr. rmsd 2.98803e+02 -1.30572e+01 2.03981e-04 DD step 24038999 load imb.: force 19.0% Step Time Lambda 24039000 480780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21647e+03 1.22690e+04 2.45632e+01 6.17382e+01 -9.15789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47881e+04 -1.55040e+04 -1.26299e+05 3.09581e+04 -9.53411e+04 Temperature Pressure (bar) Constr. rmsd 2.96130e+02 -5.63241e+01 1.85082e-04 DD step 24039499 load imb.: force 18.4% Step Time Lambda 24039500 480790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16336e+03 1.23114e+04 2.92598e+01 6.28094e+01 -9.07531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48094e+04 -1.54112e+04 -1.25407e+05 3.10286e+04 -9.43783e+04 Temperature Pressure (bar) Constr. rmsd 2.96804e+02 4.62986e+00 1.92840e-04 DD step 24039999 load imb.: force 20.6% Step Time Lambda 24040000 480800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89530e+03 1.23288e+04 2.64796e+01 6.91441e+01 -9.06036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50226e+04 -1.51594e+04 -1.25466e+05 3.13020e+04 -9.41638e+04 Temperature Pressure (bar) Constr. rmsd 2.99419e+02 8.57881e+01 1.89537e-04 DD step 24040499 load imb.: force 21.8% Step Time Lambda 24040500 480810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03788e+03 1.23196e+04 2.45662e+01 7.53544e+01 -9.10468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52125e+04 -1.53428e+04 -1.26145e+05 3.15149e+04 -9.46298e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 -6.56470e+00 2.07918e-04 DD step 24040999 load imb.: force 16.8% Step Time Lambda 24041000 480820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08773e+03 1.24129e+04 2.01309e+01 5.64167e+01 -9.13848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50512e+04 -1.55027e+04 -1.26362e+05 3.14153e+04 -9.49462e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 -1.55789e+01 2.01057e-04 DD step 24041499 load imb.: force 19.8% Step Time Lambda 24041500 480830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97462e+03 1.22225e+04 2.17173e+01 7.53702e+01 -9.16674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46570e+04 -1.52778e+04 -1.26308e+05 3.12133e+04 -9.50945e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 -8.12563e+00 1.92801e-04 DD step 24041999 load imb.: force 16.9% Step Time Lambda 24042000 480840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08268e+03 1.25408e+04 1.80117e+01 9.37106e+01 -9.12091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51584e+04 -1.53777e+04 -1.26010e+05 3.12515e+04 -9.47585e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 -7.76771e+01 2.03267e-04 DD step 24042499 load imb.: force 19.5% Step Time Lambda 24042500 480850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17398e+03 1.22090e+04 4.19260e+01 6.55171e+01 -9.11653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57772e+04 -1.53398e+04 -1.26792e+05 3.11078e+04 -9.56840e+04 Temperature Pressure (bar) Constr. rmsd 2.97561e+02 -5.59913e+01 1.95231e-04 DD step 24042999 load imb.: force 16.9% Step Time Lambda 24043000 480860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30651e+03 1.22892e+04 4.24755e+01 7.82347e+01 -9.15043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43054e+04 -1.52875e+04 -1.25381e+05 3.11235e+04 -9.42573e+04 Temperature Pressure (bar) Constr. rmsd 2.97711e+02 2.48971e+00 2.02908e-04 DD step 24043499 load imb.: force 17.4% Step Time Lambda 24043500 480870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08858e+03 1.21198e+04 3.22826e+01 6.06257e+01 -9.11521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52729e+04 -1.51800e+04 -1.26304e+05 3.18196e+04 -9.44841e+04 Temperature Pressure (bar) Constr. rmsd 3.04370e+02 1.84374e+01 1.97448e-04 DD step 24043999 load imb.: force 18.1% Step Time Lambda 24044000 480880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04729e+03 1.21680e+04 3.71870e+01 5.74149e+01 -9.14293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47505e+04 -1.53172e+04 -1.26187e+05 3.14358e+04 -9.47512e+04 Temperature Pressure (bar) Constr. rmsd 3.00699e+02 7.10125e+01 1.90624e-04 DD step 24044499 load imb.: force 17.5% Step Time Lambda 24044500 480890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28327e+03 1.21860e+04 2.45386e+01 4.15108e+01 -9.15893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50911e+04 -1.53244e+04 -1.26470e+05 3.12406e+04 -9.52289e+04 Temperature Pressure (bar) Constr. rmsd 2.98832e+02 5.47628e+00 1.94663e-04 DD step 24044999 load imb.: force 21.5% Step Time Lambda 24045000 480900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03934e+03 1.23720e+04 2.83394e+01 6.84400e+01 -9.13658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51156e+04 -1.53159e+04 -1.26289e+05 3.11354e+04 -9.51537e+04 Temperature Pressure (bar) Constr. rmsd 2.97825e+02 -9.36201e+01 1.85994e-04 DD step 24045499 load imb.: force 17.4% Step Time Lambda 24045500 480910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07141e+03 1.21729e+04 2.65036e+01 7.62176e+01 -9.07926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47429e+04 -1.51962e+04 -1.25385e+05 3.12871e+04 -9.40977e+04 Temperature Pressure (bar) Constr. rmsd 2.99276e+02 -4.20938e+01 1.97152e-04 DD step 24045999 load imb.: force 17.3% Step Time Lambda 24046000 480920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15139e+03 1.23612e+04 2.64985e+01 5.13978e+01 -9.15648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47168e+04 -1.51697e+04 -1.25861e+05 3.14740e+04 -9.43868e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 -3.27540e+01 2.02991e-04 DD step 24046499 load imb.: force 17.6% Step Time Lambda 24046500 480930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28457e+03 1.21445e+04 1.90119e+01 7.62089e+01 -9.09775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45778e+04 -1.52211e+04 -1.25252e+05 3.09544e+04 -9.42977e+04 Temperature Pressure (bar) Constr. rmsd 2.96094e+02 3.75207e+00 1.86962e-04 DD step 24046999 load imb.: force 20.9% Step Time Lambda 24047000 480940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99211e+03 1.21918e+04 2.33625e+01 7.89993e+01 -9.09711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49996e+04 -1.51537e+04 -1.25838e+05 3.12054e+04 -9.46327e+04 Temperature Pressure (bar) Constr. rmsd 2.98495e+02 4.15576e+01 1.89265e-04 DD step 24047499 load imb.: force 18.6% Step Time Lambda 24047500 480950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02171e+03 1.19553e+04 2.60627e+01 7.05420e+01 -9.09060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48990e+04 -1.51423e+04 -1.25874e+05 3.10951e+04 -9.47785e+04 Temperature Pressure (bar) Constr. rmsd 2.97439e+02 1.42899e+01 1.85910e-04 DD step 24047999 load imb.: force 22.8% Step Time Lambda 24048000 480960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03184e+03 1.20338e+04 1.96616e+01 6.15925e+01 -9.11262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45058e+04 -1.51101e+04 -1.25595e+05 3.09336e+04 -9.46617e+04 Temperature Pressure (bar) Constr. rmsd 2.95895e+02 1.59462e+01 1.89133e-04 DD step 24048499 load imb.: force 19.8% Step Time Lambda 24048500 480970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14272e+03 1.23523e+04 1.10995e+01 7.75091e+01 -9.11349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56239e+04 -1.53269e+04 -1.26502e+05 3.13271e+04 -9.51749e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 9.07811e+00 1.98061e-04 DD step 24048999 load imb.: force 16.9% Step Time Lambda 24049000 480980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95510e+03 1.23036e+04 3.41796e+01 4.54350e+01 -9.13324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50844e+04 -1.51993e+04 -1.26278e+05 3.14513e+04 -9.48265e+04 Temperature Pressure (bar) Constr. rmsd 3.00847e+02 -2.71659e+01 2.04877e-04 DD step 24049499 load imb.: force 20.6% Step Time Lambda 24049500 480990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11475e+03 1.22269e+04 2.00124e+01 5.02024e+01 -9.17113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45975e+04 -1.52629e+04 -1.26160e+05 3.13991e+04 -9.47608e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 3.10138e-01 1.88279e-04 DD step 24049999 load imb.: force 19.3% Step Time Lambda 24050000 481000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10422e+03 1.24264e+04 2.39154e+01 5.85388e+01 -9.14643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55067e+04 -1.53659e+04 -1.26724e+05 3.11427e+04 -9.55812e+04 Temperature Pressure (bar) Constr. rmsd 2.97896e+02 -9.42018e+00 2.02080e-04 DD step 24050499 load imb.: force 20.8% Step Time Lambda 24050500 481010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08869e+03 1.22814e+04 1.79759e+01 5.93517e+01 -9.16692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46378e+04 -1.52288e+04 -1.26089e+05 3.11272e+04 -9.49613e+04 Temperature Pressure (bar) Constr. rmsd 2.97747e+02 -8.90180e+01 1.96882e-04 DD step 24050999 load imb.: force 21.1% Step Time Lambda 24051000 481020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12763e+03 1.24273e+04 3.79808e+01 5.50409e+01 -9.10962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49779e+04 -1.53068e+04 -1.25733e+05 3.14291e+04 -9.43038e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 -8.75086e+01 1.86736e-04 DD step 24051499 load imb.: force 18.4% Step Time Lambda 24051500 481030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00617e+03 1.21510e+04 3.93876e+01 6.61020e+01 -9.14715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44083e+04 -1.50635e+04 -1.25681e+05 3.12878e+04 -9.43928e+04 Temperature Pressure (bar) Constr. rmsd 2.99283e+02 3.35642e+01 1.95277e-04 DD step 24051999 load imb.: force 20.9% Step Time Lambda 24052000 481040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22400e+03 1.23026e+04 3.48563e+01 4.52466e+01 -9.10800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54253e+04 -1.53596e+04 -1.26258e+05 3.13271e+04 -9.49310e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 6.49060e+01 1.90932e-04 DD step 24052499 load imb.: force 19.6% Step Time Lambda 24052500 481050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96961e+03 1.20704e+04 2.71574e+01 6.56894e+01 -9.10391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40978e+04 -1.51174e+04 -1.25121e+05 3.12167e+04 -9.39047e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 2.40339e+01 1.87752e-04 DD step 24052999 load imb.: force 18.5% Step Time Lambda 24053000 481060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11382e+03 1.22115e+04 2.34439e+01 5.38688e+01 -9.11883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44169e+04 -1.51088e+04 -1.25311e+05 3.08257e+04 -9.44857e+04 Temperature Pressure (bar) Constr. rmsd 2.94863e+02 4.87061e+01 1.96756e-04 DD step 24053499 load imb.: force 18.2% Step Time Lambda 24053500 481070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01975e+03 1.21806e+04 3.77033e+01 5.02283e+01 -9.13128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46534e+04 -1.51995e+04 -1.25877e+05 3.16482e+04 -9.42292e+04 Temperature Pressure (bar) Constr. rmsd 3.02730e+02 3.68221e+01 1.99487e-04 DD step 24053999 load imb.: force 19.4% Step Time Lambda 24054000 481080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07156e+03 1.22695e+04 3.48255e+01 6.03460e+01 -9.10101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51426e+04 -1.52330e+04 -1.25950e+05 3.12995e+04 -9.46500e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 -8.56176e+01 1.98643e-04 DD step 24054499 load imb.: force 18.7% Step Time Lambda 24054500 481090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28208e+03 1.23129e+04 2.93495e+01 5.85007e+01 -9.14997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50041e+04 -1.52637e+04 -1.26085e+05 3.13041e+04 -9.47806e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 -3.36026e+01 1.98559e-04 DD step 24054999 load imb.: force 19.9% Step Time Lambda 24055000 481100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01062e+03 1.21675e+04 2.23154e+01 5.08120e+01 -9.11346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45249e+04 -1.52466e+04 -1.25655e+05 3.15910e+04 -9.40639e+04 Temperature Pressure (bar) Constr. rmsd 3.02183e+02 6.03971e+01 1.99979e-04 DD step 24055499 load imb.: force 17.3% Step Time Lambda 24055500 481110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93373e+03 1.22264e+04 2.81555e+01 5.91569e+01 -9.13128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44135e+04 -1.52015e+04 -1.25680e+05 3.12847e+04 -9.43957e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 -6.05235e+01 2.02523e-04 DD step 24055999 load imb.: force 23.3% Step Time Lambda 24056000 481120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07062e+03 1.24055e+04 3.87980e+01 5.57736e+01 -9.14720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53353e+04 -1.52853e+04 -1.26522e+05 3.14534e+04 -9.50684e+04 Temperature Pressure (bar) Constr. rmsd 3.00867e+02 4.27598e+01 1.94774e-04 DD step 24056499 load imb.: force 20.5% Step Time Lambda 24056500 481130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00996e+03 1.20416e+04 3.36713e+01 6.43985e+01 -9.16608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39130e+04 -1.51240e+04 -1.25548e+05 3.16808e+04 -9.38673e+04 Temperature Pressure (bar) Constr. rmsd 3.03042e+02 3.59362e+01 2.03811e-04 DD step 24056999 load imb.: force 20.6% Step Time Lambda 24057000 481140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05771e+03 1.22156e+04 2.91995e+01 7.44733e+01 -9.10270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51039e+04 -1.52736e+04 -1.26028e+05 3.14197e+04 -9.46078e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 8.08303e+01 1.87429e-04 DD step 24057499 load imb.: force 19.7% Step Time Lambda 24057500 481150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10619e+03 1.21376e+04 1.64929e+01 5.08058e+01 -9.17750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44120e+04 -1.51730e+04 -1.26049e+05 3.14656e+04 -9.45834e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 -1.08862e+02 2.03888e-04 DD step 24057999 load imb.: force 17.6% Step Time Lambda 24058000 481160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06324e+03 1.23347e+04 3.30689e+01 5.25973e+01 -9.14570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47051e+04 -1.53260e+04 -1.26004e+05 3.14493e+04 -9.45551e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 -3.81691e+01 1.90409e-04 DD step 24058499 load imb.: force 21.7% Step Time Lambda 24058500 481170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99036e+03 1.20848e+04 3.60263e+01 4.56788e+01 -9.12378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41405e+04 -1.51069e+04 -1.25328e+05 3.11700e+04 -9.41583e+04 Temperature Pressure (bar) Constr. rmsd 2.98157e+02 2.53881e+00 1.97391e-04 DD step 24058999 load imb.: force 18.0% Step Time Lambda 24059000 481180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03701e+03 1.21590e+04 5.32964e+01 6.34095e+01 -9.14489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50625e+04 -1.52875e+04 -1.26486e+05 3.16338e+04 -9.48523e+04 Temperature Pressure (bar) Constr. rmsd 3.02593e+02 -4.35406e+01 1.88740e-04 DD step 24059499 load imb.: force 19.8% Step Time Lambda 24059500 481190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77655e+03 1.20996e+04 2.47933e+01 5.23060e+01 -9.10765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41552e+04 -1.51801e+04 -1.25458e+05 3.12211e+04 -9.42374e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 -3.51447e+00 1.97259e-04 DD step 24059999 load imb.: force 17.4% Step Time Lambda 24060000 481200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02698e+03 1.22236e+04 2.46815e+01 5.67165e+01 -9.11472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46460e+04 -1.52239e+04 -1.25685e+05 3.14290e+04 -9.42560e+04 Temperature Pressure (bar) Constr. rmsd 3.00634e+02 -3.98435e+01 2.00672e-04 DD step 24060499 load imb.: force 23.6% Step Time Lambda 24060500 481210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04236e+03 1.21654e+04 3.20367e+01 4.47666e+01 -9.17837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50349e+04 -1.52793e+04 -1.26813e+05 3.17166e+04 -9.50967e+04 Temperature Pressure (bar) Constr. rmsd 3.03385e+02 -4.50132e+01 2.12165e-04 DD step 24060999 load imb.: force 21.0% Step Time Lambda 24061000 481220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00529e+03 1.21080e+04 3.19035e+01 6.58234e+01 -9.08563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43243e+04 -1.51777e+04 -1.25147e+05 3.08238e+04 -9.43235e+04 Temperature Pressure (bar) Constr. rmsd 2.94845e+02 8.07969e+00 1.86481e-04 DD step 24061499 load imb.: force 21.7% Step Time Lambda 24061500 481230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19180e+03 1.24281e+04 2.39451e+01 5.85651e+01 -9.12619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53728e+04 -1.53706e+04 -1.26303e+05 3.13947e+04 -9.49082e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 -1.32910e+00 1.87793e-04 DD step 24061999 load imb.: force 17.8% Step Time Lambda 24062000 481240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26322e+03 1.20895e+04 2.40851e+01 5.23196e+01 -9.14652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41159e+04 -1.52510e+04 -1.25403e+05 3.06298e+04 -9.47732e+04 Temperature Pressure (bar) Constr. rmsd 2.92988e+02 -8.51164e+01 1.97056e-04 DD step 24062499 load imb.: force 17.9% Step Time Lambda 24062500 481250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16888e+03 1.21652e+04 4.18395e+01 5.84726e+01 -9.08361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48301e+04 -1.53775e+04 -1.25609e+05 3.10132e+04 -9.45962e+04 Temperature Pressure (bar) Constr. rmsd 2.96657e+02 2.11462e+01 1.89588e-04 DD step 24062999 load imb.: force 16.8% Step Time Lambda 24063000 481260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07418e+03 1.21123e+04 2.02789e+01 8.54235e+01 -9.12339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46041e+04 -1.52462e+04 -1.25792e+05 3.16071e+04 -9.41849e+04 Temperature Pressure (bar) Constr. rmsd 3.02338e+02 6.25192e+01 1.85322e-04 DD step 24063499 load imb.: force 21.2% Step Time Lambda 24063500 481270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16218e+03 1.22453e+04 2.74757e+01 4.69745e+01 -9.10452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51284e+04 -1.54404e+04 -1.26132e+05 3.17179e+04 -9.44142e+04 Temperature Pressure (bar) Constr. rmsd 3.03397e+02 1.65637e-01 2.01217e-04 DD step 24063999 load imb.: force 20.4% Step Time Lambda 24064000 481280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07168e+03 1.22978e+04 2.14807e+01 6.57498e+01 -9.09889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46809e+04 -1.53590e+04 -1.25572e+05 3.15702e+04 -9.40019e+04 Temperature Pressure (bar) Constr. rmsd 3.01984e+02 1.74877e+01 1.95243e-04 DD step 24064499 load imb.: force 19.0% Step Time Lambda 24064500 481290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18804e+03 1.21362e+04 2.41305e+01 6.36101e+01 -9.12119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47341e+04 -1.53039e+04 -1.25838e+05 3.13912e+04 -9.44468e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 -7.57404e+01 1.99113e-04 DD step 24064999 load imb.: force 20.3% Step Time Lambda 24065000 481300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99302e+03 1.21603e+04 3.34512e+01 8.60086e+01 -9.11845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46198e+04 -1.52620e+04 -1.25794e+05 3.18898e+04 -9.39038e+04 Temperature Pressure (bar) Constr. rmsd 3.05041e+02 1.71352e+01 1.98184e-04 DD step 24065499 load imb.: force 25.1% Step Time Lambda 24065500 481310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15917e+03 1.22730e+04 4.94017e+01 5.77164e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51649e+04 -1.54522e+04 -1.26294e+05 3.15979e+04 -9.46962e+04 Temperature Pressure (bar) Constr. rmsd 3.02249e+02 -3.76896e+01 1.91591e-04 DD step 24065999 load imb.: force 18.2% Step Time Lambda 24066000 481320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14823e+03 1.23763e+04 2.28978e+01 5.63572e+01 -9.09038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55676e+04 -1.54368e+04 -1.26304e+05 3.20686e+04 -9.42358e+04 Temperature Pressure (bar) Constr. rmsd 3.06752e+02 8.10770e+01 2.16033e-04 DD step 24066499 load imb.: force 18.0% Step Time Lambda 24066500 481330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30502e+03 1.20145e+04 1.82653e+01 6.32595e+01 -9.08199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50245e+04 -1.51887e+04 -1.25632e+05 3.12250e+04 -9.44070e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 4.26969e+01 1.94481e-04 DD step 24066999 load imb.: force 22.4% Step Time Lambda 24067000 481340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96130e+03 1.22185e+04 5.41009e+01 5.14375e+01 -9.11078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48574e+04 -1.52661e+04 -1.25946e+05 3.13807e+04 -9.45652e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 7.58187e+01 1.99742e-04 DD step 24067499 load imb.: force 20.9% Step Time Lambda 24067500 481350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18854e+03 1.22087e+04 1.55549e+01 7.66158e+01 -9.05045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52488e+04 -1.53430e+04 -1.25607e+05 3.14683e+04 -9.41386e+04 Temperature Pressure (bar) Constr. rmsd 3.01010e+02 -3.80532e+01 2.04110e-04 DD step 24067999 load imb.: force 19.5% Step Time Lambda 24068000 481360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04267e+03 1.21085e+04 2.28375e+01 6.78575e+01 -9.13615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44056e+04 -1.52473e+04 -1.25773e+05 3.14166e+04 -9.43559e+04 Temperature Pressure (bar) Constr. rmsd 3.00515e+02 1.41640e+01 1.90629e-04 DD step 24068499 load imb.: force 17.1% Step Time Lambda 24068500 481370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19300e+03 1.21706e+04 5.18995e+01 5.12848e+01 -9.12966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44919e+04 -1.52751e+04 -1.25597e+05 3.14143e+04 -9.41825e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 -1.21529e+01 2.05810e-04 DD step 24068999 load imb.: force 19.3% Step Time Lambda 24069000 481380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21132e+03 1.22252e+04 2.06199e+01 5.82545e+01 -9.07925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51476e+04 -1.53916e+04 -1.25816e+05 3.14155e+04 -9.44007e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 8.30607e+00 1.90364e-04 DD step 24069499 load imb.: force 17.3% Step Time Lambda 24069500 481390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19329e+03 1.22939e+04 2.72040e+01 6.16496e+01 -9.08256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49963e+04 -1.52519e+04 -1.25498e+05 3.11214e+04 -9.43765e+04 Temperature Pressure (bar) Constr. rmsd 2.97692e+02 -4.06582e+01 2.01412e-04 DD step 24069999 load imb.: force 21.1% Step Time Lambda 24070000 481400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12732e+03 1.23237e+04 2.48683e+01 6.72655e+01 -9.13181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49050e+04 -1.53128e+04 -1.25993e+05 3.11612e+04 -9.48315e+04 Temperature Pressure (bar) Constr. rmsd 2.98072e+02 1.92840e+00 1.95086e-04 DD step 24070499 load imb.: force 20.8% Step Time Lambda 24070500 481410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13459e+03 1.20689e+04 2.35571e+01 5.11621e+01 -9.13830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48315e+04 -1.52936e+04 -1.26230e+05 3.14153e+04 -9.48145e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 2.33429e+01 1.96013e-04 DD step 24070999 load imb.: force 17.0% Step Time Lambda 24071000 481420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34290e+03 1.22122e+04 3.28356e+01 6.77974e+01 -9.06637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51644e+04 -1.52779e+04 -1.25450e+05 3.09538e+04 -9.44963e+04 Temperature Pressure (bar) Constr. rmsd 2.96089e+02 -1.12142e+01 1.98648e-04 DD step 24071499 load imb.: force 18.5% Step Time Lambda 24071500 481430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82911e+03 1.21826e+04 1.74876e+01 7.18724e+01 -9.06976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46958e+04 -1.51713e+04 -1.25464e+05 3.10369e+04 -9.44267e+04 Temperature Pressure (bar) Constr. rmsd 2.96883e+02 -5.44117e+01 1.91124e-04 DD step 24071999 load imb.: force 21.3% Step Time Lambda 24072000 481440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98589e+03 1.22803e+04 2.00434e+01 5.57035e+01 -9.11577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48423e+04 -1.52343e+04 -1.25892e+05 3.07796e+04 -9.51127e+04 Temperature Pressure (bar) Constr. rmsd 2.94422e+02 3.22391e+01 1.85731e-04 DD step 24072499 load imb.: force 21.9% Step Time Lambda 24072500 481450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84871e+03 1.22643e+04 2.43719e+01 6.12394e+01 -9.12363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51555e+04 -1.52273e+04 -1.26420e+05 3.15651e+04 -9.48554e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 -4.23253e+01 2.03030e-04 DD step 24072999 load imb.: force 17.0% Step Time Lambda 24073000 481460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06758e+03 1.25143e+04 3.76090e+01 7.90437e+01 -9.09971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56485e+04 -1.54649e+04 -1.26412e+05 3.15899e+04 -9.48220e+04 Temperature Pressure (bar) Constr. rmsd 3.02173e+02 -4.35088e+01 2.02133e-04 DD step 24073499 load imb.: force 18.0% Step Time Lambda 24073500 481470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19080e+03 1.21224e+04 4.03434e+01 4.89917e+01 -9.13733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47065e+04 -1.52831e+04 -1.25960e+05 3.10366e+04 -9.49237e+04 Temperature Pressure (bar) Constr. rmsd 2.96880e+02 -9.67492e+00 1.94660e-04 DD step 24073999 load imb.: force 20.7% Step Time Lambda 24074000 481480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09447e+03 1.19762e+04 3.62072e+01 7.23769e+01 -9.16734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36275e+04 -1.51168e+04 -1.25238e+05 3.11201e+04 -9.41183e+04 Temperature Pressure (bar) Constr. rmsd 2.97679e+02 -3.39613e+01 1.94181e-04 DD step 24074499 load imb.: force 19.9% Step Time Lambda 24074500 481490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19989e+03 1.22721e+04 2.13354e+01 7.44269e+01 -9.12802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46519e+04 -1.52794e+04 -1.25644e+05 3.17604e+04 -9.38834e+04 Temperature Pressure (bar) Constr. rmsd 3.03803e+02 -2.72029e+00 1.91291e-04 DD step 24074999 load imb.: force 18.7% Step Time Lambda 24075000 481500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09780e+03 1.22086e+04 2.90439e+01 6.17707e+01 -9.19938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42400e+04 -1.51391e+04 -1.25976e+05 3.11825e+04 -9.47931e+04 Temperature Pressure (bar) Constr. rmsd 2.98276e+02 -9.75268e+01 1.96174e-04 DD step 24075499 load imb.: force 19.5% Step Time Lambda 24075500 481510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06561e+03 1.20822e+04 2.95831e+01 5.26747e+01 -9.06197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.52103e+04 -1.25224e+05 3.14446e+04 -9.37797e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 -3.44135e+01 1.96755e-04 DD step 24075999 load imb.: force 18.4% Step Time Lambda 24076000 481520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15050e+03 1.22270e+04 2.81451e+01 7.83994e+01 -9.13342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49132e+04 -1.54378e+04 -1.26201e+05 3.13527e+04 -9.48485e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 1.90257e+01 1.98227e-04 DD step 24076499 load imb.: force 18.5% Step Time Lambda 24076500 481530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02831e+03 1.21399e+04 2.74641e+01 7.93562e+01 -9.16526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49954e+04 -1.53443e+04 -1.26717e+05 3.11932e+04 -9.55240e+04 Temperature Pressure (bar) Constr. rmsd 2.98378e+02 -4.10077e+01 1.88339e-04 DD step 24076999 load imb.: force 18.7% Step Time Lambda 24077000 481540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15866e+03 1.23931e+04 3.77556e+01 7.67648e+01 -9.06966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55149e+04 -1.53109e+04 -1.25856e+05 3.13925e+04 -9.44636e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 4.69453e+01 2.01640e-04 DD step 24077499 load imb.: force 20.1% Step Time Lambda 24077500 481550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10251e+03 1.22235e+04 3.26080e+01 6.05687e+01 -9.08492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46092e+04 -1.52837e+04 -1.25323e+05 3.12840e+04 -9.40389e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 -2.11443e+01 1.98420e-04 DD step 24077999 load imb.: force 18.7% Step Time Lambda 24078000 481560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90576e+03 1.22891e+04 2.82340e+01 5.02572e+01 -9.12128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42912e+04 -1.53129e+04 -1.25544e+05 3.17565e+04 -9.37871e+04 Temperature Pressure (bar) Constr. rmsd 3.03767e+02 -2.70627e+01 1.88450e-04 DD step 24078499 load imb.: force 17.6% Step Time Lambda 24078500 481570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14244e+03 1.22771e+04 2.14329e+01 6.90197e+01 -9.14300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45826e+04 -1.52106e+04 -1.25713e+05 3.13780e+04 -9.43352e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 -2.31066e+01 1.97211e-04 DD step 24078999 load imb.: force 20.8% Step Time Lambda 24079000 481580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98940e+03 1.21400e+04 3.05216e+01 5.99758e+01 -9.12956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47407e+04 -1.52114e+04 -1.26028e+05 3.09857e+04 -9.50421e+04 Temperature Pressure (bar) Constr. rmsd 2.96393e+02 -1.23007e+01 1.98023e-04 DD step 24079499 load imb.: force 19.4% Step Time Lambda 24079500 481590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93176e+03 1.23918e+04 1.95803e+01 6.09217e+01 -9.07819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53337e+04 -1.53581e+04 -1.26070e+05 3.09734e+04 -9.50962e+04 Temperature Pressure (bar) Constr. rmsd 2.96275e+02 -4.65464e+01 1.93984e-04 DD step 24079999 load imb.: force 20.0% Step Time Lambda 24080000 481600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11779e+03 1.20888e+04 2.81308e+01 7.16330e+01 -9.22423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41113e+04 -1.52047e+04 -1.26252e+05 3.11922e+04 -9.50598e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 -8.42763e+01 1.87638e-04 DD step 24080499 load imb.: force 18.2% Step Time Lambda 24080500 481610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03161e+03 1.21438e+04 3.14768e+01 6.72709e+01 -9.13383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50126e+04 -1.52298e+04 -1.26306e+05 3.18115e+04 -9.44950e+04 Temperature Pressure (bar) Constr. rmsd 3.04292e+02 1.16507e+01 1.95895e-04 DD step 24080999 load imb.: force 20.2% Step Time Lambda 24081000 481620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13236e+03 1.20135e+04 2.32865e+01 5.52383e+01 -9.19770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40592e+04 -1.52033e+04 -1.26015e+05 3.13675e+04 -9.46476e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 2.70871e+01 1.96841e-04 DD step 24081499 load imb.: force 18.2% Step Time Lambda 24081500 481630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89261e+03 1.21323e+04 2.98716e+01 4.91808e+01 -9.11382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47266e+04 -1.52391e+04 -1.26000e+05 3.16390e+04 -9.43608e+04 Temperature Pressure (bar) Constr. rmsd 3.02643e+02 5.81412e+01 1.99235e-04 DD step 24081999 load imb.: force 17.5% Step Time Lambda 24082000 481640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15773e+03 1.22835e+04 2.90760e+01 7.77690e+01 -9.08750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48640e+04 -1.54167e+04 -1.25608e+05 3.13614e+04 -9.42462e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 -5.14495e+01 1.91665e-04 DD step 24082499 load imb.: force 17.9% Step Time Lambda 24082500 481650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16027e+03 1.20706e+04 3.35278e+01 8.79907e+01 -9.07232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46847e+04 -1.51797e+04 -1.25235e+05 3.08258e+04 -9.44094e+04 Temperature Pressure (bar) Constr. rmsd 2.94864e+02 1.19053e+01 1.79911e-04 DD step 24082999 load imb.: force 20.1% Step Time Lambda 24083000 481660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01396e+03 1.21946e+04 3.03244e+01 6.55141e+01 -9.13434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47815e+04 -1.51902e+04 -1.26011e+05 3.12867e+04 -9.47239e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 4.12513e+00 2.02454e-04 DD step 24083499 load imb.: force 20.8% Step Time Lambda 24083500 481670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04656e+03 1.22736e+04 3.71026e+01 7.04052e+01 -9.05969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49718e+04 -1.51613e+04 -1.25302e+05 3.13901e+04 -9.39123e+04 Temperature Pressure (bar) Constr. rmsd 3.00261e+02 5.04997e+01 1.97217e-04 DD step 24083999 load imb.: force 19.8% Step Time Lambda 24084000 481680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09136e+03 1.23708e+04 2.52186e+01 6.70112e+01 -9.10699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49509e+04 -1.52608e+04 -1.25727e+05 3.12963e+04 -9.44310e+04 Temperature Pressure (bar) Constr. rmsd 2.99364e+02 6.60999e+01 1.94241e-04 DD step 24084499 load imb.: force 18.5% Step Time Lambda 24084500 481690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98589e+03 1.21404e+04 2.02632e+01 7.52369e+01 -9.15908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45427e+04 -1.53236e+04 -1.26235e+05 3.12717e+04 -9.49636e+04 Temperature Pressure (bar) Constr. rmsd 2.99129e+02 -6.41159e+01 2.01435e-04 DD step 24084999 load imb.: force 17.2% Step Time Lambda 24085000 481700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97014e+03 1.21291e+04 2.26345e+01 4.31567e+01 -9.17456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48174e+04 -1.52472e+04 -1.26645e+05 3.12788e+04 -9.53665e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 2.59286e+01 2.00876e-04 DD step 24085499 load imb.: force 17.3% Step Time Lambda 24085500 481710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03560e+03 1.24084e+04 2.89592e+01 8.21833e+01 -9.13570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52402e+04 -1.53861e+04 -1.26428e+05 3.14977e+04 -9.49304e+04 Temperature Pressure (bar) Constr. rmsd 3.01291e+02 9.35527e+01 2.08072e-04 DD step 24085999 load imb.: force 18.7% Step Time Lambda 24086000 481720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18234e+03 1.20114e+04 2.66500e+01 5.84353e+01 -9.10171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42365e+04 -1.52106e+04 -1.25185e+05 3.11227e+04 -9.40626e+04 Temperature Pressure (bar) Constr. rmsd 2.97704e+02 -4.85906e+00 1.94366e-04 DD step 24086499 load imb.: force 17.8% Step Time Lambda 24086500 481730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28208e+03 1.20812e+04 2.54522e+01 5.24150e+01 -9.12039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46324e+04 -1.53722e+04 -1.25767e+05 3.12469e+04 -9.45205e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 -8.11479e+01 1.92399e-04 DD step 24086999 load imb.: force 20.5% Step Time Lambda 24087000 481740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17975e+03 1.22485e+04 3.33093e+01 7.21514e+01 -9.16410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47660e+04 -1.52775e+04 -1.26151e+05 3.14801e+04 -9.46706e+04 Temperature Pressure (bar) Constr. rmsd 3.01122e+02 -4.25280e+01 1.96212e-04 DD step 24087499 load imb.: force 18.4% Step Time Lambda 24087500 481750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99580e+03 1.21829e+04 2.83202e+01 3.49823e+01 -9.09482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44570e+04 -1.51965e+04 -1.25360e+05 3.15432e+04 -9.38166e+04 Temperature Pressure (bar) Constr. rmsd 3.01726e+02 2.85593e+01 1.97181e-04 DD step 24087999 load imb.: force 19.1% Step Time Lambda 24088000 481760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26194e+03 1.24357e+04 2.51320e+01 8.62672e+01 -9.13288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46601e+04 -1.53308e+04 -1.25511e+05 3.13413e+04 -9.41693e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 -3.38146e+01 1.88424e-04 DD step 24088499 load imb.: force 19.8% Step Time Lambda 24088500 481770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97751e+03 1.22484e+04 1.88709e+01 8.94184e+01 -9.07847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48252e+04 -1.52024e+04 -1.25478e+05 3.12745e+04 -9.42036e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 1.00252e+01 1.98116e-04 DD step 24088999 load imb.: force 19.0% Step Time Lambda 24089000 481780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19619e+03 1.21942e+04 3.23127e+01 7.80700e+01 -9.11180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48841e+04 -1.52739e+04 -1.25775e+05 3.15206e+04 -9.42548e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 5.35485e+01 1.86647e-04 DD step 24089499 load imb.: force 16.6% Step Time Lambda 24089500 481790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09981e+03 1.23260e+04 3.11294e+01 5.30264e+01 -9.14938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47287e+04 -1.52690e+04 -1.25982e+05 3.14862e+04 -9.44954e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 5.10407e+00 1.83142e-04 DD step 24089999 load imb.: force 17.1% Step Time Lambda 24090000 481800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20293e+03 1.22225e+04 1.61053e+01 6.34565e+01 -9.11391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46066e+04 -1.53644e+04 -1.25605e+05 3.15155e+04 -9.40896e+04 Temperature Pressure (bar) Constr. rmsd 3.01461e+02 1.10895e+02 1.97691e-04 DD step 24090499 load imb.: force 17.1% Step Time Lambda 24090500 481810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94497e+03 1.24816e+04 2.38391e+01 6.42427e+01 -9.06761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47656e+04 -1.53404e+04 -1.25267e+05 3.15435e+04 -9.37238e+04 Temperature Pressure (bar) Constr. rmsd 3.01729e+02 -4.56728e+01 2.09201e-04 DD step 24090999 load imb.: force 21.1% Step Time Lambda 24091000 481820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01791e+03 1.23077e+04 2.31831e+01 6.83332e+01 -9.10409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41576e+04 -1.53344e+04 -1.25116e+05 3.12150e+04 -9.39008e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 -4.17407e+01 1.99593e-04 DD step 24091499 load imb.: force 20.0% Step Time Lambda 24091500 481830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03285e+03 1.23061e+04 2.09431e+01 7.45901e+01 -9.11851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41623e+04 -1.51246e+04 -1.25038e+05 3.15127e+04 -9.35248e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 -1.40302e+02 1.94114e-04 DD step 24091999 load imb.: force 19.3% Step Time Lambda 24092000 481840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09548e+03 1.21266e+04 3.47288e+01 6.70191e+01 -9.08659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39988e+04 -1.52631e+04 -1.24804e+05 3.11675e+04 -9.36364e+04 Temperature Pressure (bar) Constr. rmsd 2.98132e+02 8.36016e+01 1.84380e-04 DD step 24092499 load imb.: force 18.6% Step Time Lambda 24092500 481850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16068e+03 1.23932e+04 1.91996e+01 6.20732e+01 -9.11104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46281e+04 -1.52830e+04 -1.25386e+05 3.20201e+04 -9.33662e+04 Temperature Pressure (bar) Constr. rmsd 3.06288e+02 5.85725e+01 1.98982e-04 DD step 24092999 load imb.: force 19.3% Step Time Lambda 24093000 481860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02497e+03 1.21706e+04 3.20460e+01 6.21952e+01 -9.12868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46436e+04 -1.53170e+04 -1.25958e+05 3.12070e+04 -9.47506e+04 Temperature Pressure (bar) Constr. rmsd 2.98510e+02 -2.36080e+01 1.95127e-04 DD step 24093499 load imb.: force 17.5% Step Time Lambda 24093500 481870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21122e+03 1.24196e+04 2.75423e+01 4.33368e+01 -9.17457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48218e+04 -1.54245e+04 -1.26290e+05 3.09744e+04 -9.53159e+04 Temperature Pressure (bar) Constr. rmsd 2.96285e+02 -1.83958e+02 1.97077e-04 DD step 24093999 load imb.: force 21.9% Step Time Lambda 24094000 481880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01986e+03 1.22200e+04 2.37908e+01 6.04935e+01 -9.13693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46463e+04 -1.52520e+04 -1.25943e+05 3.14615e+04 -9.44820e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 -8.11136e+01 1.96771e-04 DD step 24094499 load imb.: force 20.1% Step Time Lambda 24094500 481890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10822e+03 1.22480e+04 2.63227e+01 6.74943e+01 -9.16545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52072e+04 -1.53231e+04 -1.26735e+05 3.17408e+04 -9.49940e+04 Temperature Pressure (bar) Constr. rmsd 3.03616e+02 -8.34341e+00 1.92046e-04 DD step 24094999 load imb.: force 19.2% Step Time Lambda 24095000 481900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21332e+03 1.21663e+04 2.61947e+01 8.45114e+01 -9.17925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46735e+04 -1.52218e+04 -1.26198e+05 3.14026e+04 -9.47949e+04 Temperature Pressure (bar) Constr. rmsd 3.00381e+02 6.97457e+01 1.93148e-04 DD step 24095499 load imb.: force 17.9% Step Time Lambda 24095500 481910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06034e+03 1.23261e+04 2.71710e+01 5.74610e+01 -9.08174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50977e+04 -1.52513e+04 -1.25695e+05 3.13890e+04 -9.43064e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 8.36635e+01 2.01425e-04 DD step 24095999 load imb.: force 18.1% Step Time Lambda 24096000 481920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94087e+03 1.20321e+04 1.77602e+01 5.11117e+01 -9.13456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38895e+04 -1.50794e+04 -1.25273e+05 3.16653e+04 -9.36073e+04 Temperature Pressure (bar) Constr. rmsd 3.02894e+02 1.83029e+01 2.01274e-04 DD step 24096499 load imb.: force 18.5% Step Time Lambda 24096500 481930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96706e+03 1.23922e+04 2.40106e+01 6.37700e+01 -9.07741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48901e+04 -1.52116e+04 -1.25429e+05 3.14763e+04 -9.39524e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 -1.43181e+01 1.88646e-04 DD step 24096999 load imb.: force 20.4% Step Time Lambda 24097000 481940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04111e+03 1.21557e+04 2.05112e+01 7.42717e+01 -9.10324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46479e+04 -1.51364e+04 -1.25525e+05 3.11684e+04 -9.43568e+04 Temperature Pressure (bar) Constr. rmsd 2.98141e+02 -5.08511e+01 1.93511e-04 DD step 24097499 load imb.: force 19.0% Step Time Lambda 24097500 481950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16534e+03 1.23378e+04 3.18230e+01 5.67136e+01 -9.12441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54405e+04 -1.54013e+04 -1.26494e+05 3.10133e+04 -9.54809e+04 Temperature Pressure (bar) Constr. rmsd 2.96658e+02 4.33221e+01 1.78408e-04 DD step 24097999 load imb.: force 17.2% Step Time Lambda 24098000 481960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11157e+03 1.23370e+04 2.80826e+01 4.94364e+01 -9.02852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53944e+04 -1.52577e+04 -1.25411e+05 3.17362e+04 -9.36750e+04 Temperature Pressure (bar) Constr. rmsd 3.03572e+02 9.68703e+01 2.04486e-04 DD step 24098499 load imb.: force 17.8% Step Time Lambda 24098500 481970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99665e+03 1.23249e+04 4.56389e+01 6.40856e+01 -9.14673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44363e+04 -1.52735e+04 -1.25746e+05 3.11714e+04 -9.45745e+04 Temperature Pressure (bar) Constr. rmsd 2.98170e+02 -2.08292e+01 1.90822e-04 DD step 24098999 load imb.: force 20.9% Step Time Lambda 24099000 481980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03234e+03 1.21848e+04 2.35905e+01 6.08851e+01 -9.08250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43201e+04 -1.51103e+04 -1.24954e+05 3.12396e+04 -9.37141e+04 Temperature Pressure (bar) Constr. rmsd 2.98822e+02 2.64300e-01 2.00071e-04 DD step 24099499 load imb.: force 16.8% Step Time Lambda 24099500 481990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94559e+03 1.22998e+04 2.45114e+01 6.46825e+01 -9.16053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50350e+04 -1.53915e+04 -1.26697e+05 3.14857e+04 -9.52116e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 -1.03858e+02 2.09718e-04 DD step 24099999 load imb.: force 19.2% Step Time Lambda 24100000 482000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19156e+03 1.24839e+04 3.16008e+01 9.05818e+01 -9.16780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55808e+04 -1.55955e+04 -1.27057e+05 3.15342e+04 -9.55223e+04 Temperature Pressure (bar) Constr. rmsd 3.01640e+02 9.50126e+01 1.98163e-04 DD step 24100499 load imb.: force 19.8% Step Time Lambda 24100500 482010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10900e+03 1.19345e+04 3.45852e+01 8.47252e+01 -9.05184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43721e+04 -1.50773e+04 -1.24805e+05 3.16358e+04 -9.31691e+04 Temperature Pressure (bar) Constr. rmsd 3.02612e+02 6.02588e+00 2.00669e-04 DD step 24100999 load imb.: force 19.3% Step Time Lambda 24101000 482020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19659e+03 1.20245e+04 3.02176e+01 5.04203e+01 -9.10355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42206e+04 -1.52371e+04 -1.25191e+05 3.15146e+04 -9.36768e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 -1.10888e+02 2.09837e-04 DD step 24101499 load imb.: force 20.5% Step Time Lambda 24101500 482030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93089e+03 1.23249e+04 3.31894e+01 5.95071e+01 -9.10806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40209e+04 -1.52081e+04 -1.24961e+05 3.15443e+04 -9.34169e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 -6.09234e+01 2.05056e-04 DD step 24101999 load imb.: force 18.5% Step Time Lambda 24102000 482040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16254e+03 1.21736e+04 2.88797e+01 6.70091e+01 -9.16604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47219e+04 -1.52589e+04 -1.26209e+05 3.12470e+04 -9.49622e+04 Temperature Pressure (bar) Constr. rmsd 2.98893e+02 -6.92088e+01 1.90830e-04 DD step 24102499 load imb.: force 17.6% Step Time Lambda 24102500 482050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13393e+03 1.21282e+04 3.42628e+01 5.59279e+01 -9.10748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50902e+04 -1.53584e+04 -1.26171e+05 3.14108e+04 -9.47603e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 2.62508e+01 1.94480e-04 DD step 24102999 load imb.: force 18.3% Step Time Lambda 24103000 482060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12138e+03 1.22672e+04 2.39560e+01 5.39204e+01 -9.12994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48744e+04 -1.53321e+04 -1.26040e+05 3.10907e+04 -9.49488e+04 Temperature Pressure (bar) Constr. rmsd 2.97397e+02 -2.76267e+01 1.87146e-04 DD step 24103499 load imb.: force 17.3% Step Time Lambda 24103500 482070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11342e+03 1.24074e+04 1.50265e+01 6.68563e+01 -9.09420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48699e+04 -1.53702e+04 -1.25579e+05 3.09881e+04 -9.45912e+04 Temperature Pressure (bar) Constr. rmsd 2.96416e+02 2.52736e+01 1.85460e-04 DD step 24103999 load imb.: force 19.3% Step Time Lambda 24104000 482080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13196e+03 1.21835e+04 2.54483e+01 6.32006e+01 -9.15533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53086e+04 -1.51895e+04 -1.26647e+05 3.19148e+04 -9.47325e+04 Temperature Pressure (bar) Constr. rmsd 3.05280e+02 5.44489e+00 1.90733e-04 DD step 24104499 load imb.: force 23.0% Step Time Lambda 24104500 482090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99138e+03 1.23115e+04 2.83026e+01 3.75023e+01 -9.18654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46400e+04 -1.52026e+04 -1.26339e+05 3.14858e+04 -9.48535e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 1.38934e+01 2.17271e-04 DD step 24104999 load imb.: force 18.5% Step Time Lambda 24105000 482100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11725e+03 1.21643e+04 1.76782e+01 5.03240e+01 -9.17919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47328e+04 -1.51122e+04 -1.26287e+05 3.10473e+04 -9.52400e+04 Temperature Pressure (bar) Constr. rmsd 2.96983e+02 -1.75349e+01 1.97356e-04 DD step 24105499 load imb.: force 25.3% Step Time Lambda 24105500 482110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96177e+03 1.23712e+04 3.13302e+01 7.29397e+01 -9.14746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48468e+04 -1.52581e+04 -1.26142e+05 3.10655e+04 -9.50767e+04 Temperature Pressure (bar) Constr. rmsd 2.97157e+02 5.40280e+01 2.06182e-04 DD step 24105999 load imb.: force 19.7% Step Time Lambda 24106000 482120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09148e+03 1.22257e+04 3.81631e+01 6.93001e+01 -9.12694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47370e+04 -1.52172e+04 -1.25799e+05 3.09902e+04 -9.48088e+04 Temperature Pressure (bar) Constr. rmsd 2.96436e+02 5.64319e+01 1.88957e-04 DD step 24106499 load imb.: force 16.9% Step Time Lambda 24106500 482130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27572e+03 1.22545e+04 4.56232e+01 5.70961e+01 -9.15838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51495e+04 -1.53013e+04 -1.26402e+05 3.15028e+04 -9.48988e+04 Temperature Pressure (bar) Constr. rmsd 3.01340e+02 1.73749e+01 2.08324e-04 DD step 24106999 load imb.: force 20.1% Step Time Lambda 24107000 482140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05907e+03 1.21022e+04 2.70529e+01 5.53547e+01 -9.10084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45165e+04 -1.52083e+04 -1.25489e+05 3.12965e+04 -9.41930e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 -6.07173e+01 2.05301e-04 DD step 24107499 load imb.: force 20.0% Step Time Lambda 24107500 482150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04327e+03 1.24077e+04 2.16966e+01 6.16208e+01 -9.08827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53081e+04 -1.52924e+04 -1.25949e+05 3.16622e+04 -9.42867e+04 Temperature Pressure (bar) Constr. rmsd 3.02865e+02 -4.17662e+01 2.04171e-04 DD step 24107999 load imb.: force 18.5% Step Time Lambda 24108000 482160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99613e+03 1.24057e+04 1.92606e+01 6.45252e+01 -9.14895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52096e+04 -1.54403e+04 -1.26654e+05 3.12114e+04 -9.54424e+04 Temperature Pressure (bar) Constr. rmsd 2.98552e+02 -4.74582e+01 2.05559e-04 DD step 24108499 load imb.: force 19.1% Step Time Lambda 24108500 482170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07246e+03 1.21508e+04 3.24288e+01 5.46035e+01 -9.10656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47403e+04 -1.51329e+04 -1.25629e+05 3.14841e+04 -9.41444e+04 Temperature Pressure (bar) Constr. rmsd 3.01161e+02 3.99911e+01 2.02965e-04 DD step 24108999 load imb.: force 20.7% Step Time Lambda 24109000 482180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28838e+03 1.21892e+04 2.15735e+01 5.53124e+01 -9.17012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45847e+04 -1.52402e+04 -1.25972e+05 3.10853e+04 -9.48863e+04 Temperature Pressure (bar) Constr. rmsd 2.97346e+02 -8.10621e+00 1.84030e-04 DD step 24109499 load imb.: force 19.8% Step Time Lambda 24109500 482190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93767e+03 1.24199e+04 4.20748e+01 4.65614e+01 -9.11652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49581e+04 -1.53853e+04 -1.26062e+05 3.11430e+04 -9.49195e+04 Temperature Pressure (bar) Constr. rmsd 2.97898e+02 -4.93846e+01 1.94934e-04 DD step 24109999 load imb.: force 19.5% Step Time Lambda 24110000 482200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92414e+03 1.25154e+04 4.53647e+01 5.68302e+01 -9.05006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56208e+04 -1.52982e+04 -1.25878e+05 3.16601e+04 -9.42178e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 7.38942e+01 2.05850e-04 DD step 24110499 load imb.: force 21.3% Step Time Lambda 24110500 482210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98936e+03 1.23613e+04 2.66876e+01 6.18790e+01 -9.10795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50304e+04 -1.51267e+04 -1.25797e+05 3.15343e+04 -9.42631e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 7.05529e+01 1.87153e-04 DD step 24110999 load imb.: force 20.6% Step Time Lambda 24111000 482220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17180e+03 1.25475e+04 3.69964e+01 7.40523e+01 -9.10189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51585e+04 -1.54180e+04 -1.25765e+05 3.17371e+04 -9.40279e+04 Temperature Pressure (bar) Constr. rmsd 3.03581e+02 1.04970e+01 2.13000e-04 DD step 24111499 load imb.: force 17.5% Step Time Lambda 24111500 482230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10516e+03 1.22587e+04 3.48279e+01 6.63328e+01 -9.08887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46899e+04 -1.52485e+04 -1.25362e+05 3.15837e+04 -9.37783e+04 Temperature Pressure (bar) Constr. rmsd 3.02114e+02 5.95257e+01 2.12198e-04 DD step 24111999 load imb.: force 22.0% Step Time Lambda 24112000 482240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17065e+03 1.23174e+04 4.91087e+01 5.22510e+01 -9.17210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45224e+04 -1.52321e+04 -1.25886e+05 3.13058e+04 -9.45802e+04 Temperature Pressure (bar) Constr. rmsd 2.99455e+02 -3.31843e+01 1.92282e-04 DD step 24112499 load imb.: force 16.3% Step Time Lambda 24112500 482250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01965e+03 1.23579e+04 2.77857e+01 6.04244e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49700e+04 -1.52770e+04 -1.25864e+05 3.15684e+04 -9.42956e+04 Temperature Pressure (bar) Constr. rmsd 3.01967e+02 4.40130e+01 1.95174e-04 DD step 24112999 load imb.: force 18.6% Step Time Lambda 24113000 482260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13621e+03 1.20707e+04 3.45285e+01 7.22764e+01 -9.07917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47990e+04 -1.52457e+04 -1.25523e+05 3.13228e+04 -9.41999e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 9.06753e+01 1.94492e-04 DD step 24113499 load imb.: force 19.4% Step Time Lambda 24113500 482270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06883e+03 1.21639e+04 2.21042e+01 5.93766e+01 -9.12422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41698e+04 -1.52437e+04 -1.25341e+05 3.12495e+04 -9.40920e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 -5.39566e+01 1.88696e-04 DD step 24113999 load imb.: force 17.3% Step Time Lambda 24114000 482280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21521e+03 1.22464e+04 1.68019e+01 4.11368e+01 -9.16309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51963e+04 -1.52879e+04 -1.26596e+05 3.08776e+04 -9.57180e+04 Temperature Pressure (bar) Constr. rmsd 2.95359e+02 -6.46132e+01 1.86049e-04 DD step 24114499 load imb.: force 19.3% Step Time Lambda 24114500 482290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87072e+03 1.22152e+04 3.32771e+01 7.16549e+01 -9.11954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50326e+04 -1.52408e+04 -1.26278e+05 3.17611e+04 -9.45168e+04 Temperature Pressure (bar) Constr. rmsd 3.03810e+02 3.21715e+01 1.98096e-04 DD step 24114999 load imb.: force 17.2% Step Time Lambda 24115000 482300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98565e+03 1.23203e+04 2.64025e+01 4.60915e+01 -9.10235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47799e+04 -1.52945e+04 -1.25720e+05 3.17883e+04 -9.39313e+04 Temperature Pressure (bar) Constr. rmsd 3.04070e+02 5.17081e-01 2.08079e-04 DD step 24115499 load imb.: force 21.3% Step Time Lambda 24115500 482310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26518e+03 1.20886e+04 3.40785e+01 7.23816e+01 -9.07407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44227e+04 -1.54025e+04 -1.25106e+05 3.15437e+04 -9.35619e+04 Temperature Pressure (bar) Constr. rmsd 3.01731e+02 4.91195e+01 2.11532e-04 DD step 24115999 load imb.: force 19.0% Step Time Lambda 24116000 482320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05515e+03 1.19455e+04 2.21121e+01 4.01171e+01 -9.05474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45140e+04 -1.51437e+04 -1.25142e+05 3.16972e+04 -9.34450e+04 Temperature Pressure (bar) Constr. rmsd 3.03200e+02 7.91759e+01 1.99949e-04 DD step 24116499 load imb.: force 22.3% Step Time Lambda 24116500 482330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18774e+03 1.21697e+04 2.97797e+01 6.36153e+01 -9.13066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50436e+04 -1.53419e+04 -1.26241e+05 3.15301e+04 -9.47112e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 -1.88075e+01 2.02464e-04 DD step 24116999 load imb.: force 17.8% Step Time Lambda 24117000 482340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14522e+03 1.22856e+04 3.08115e+01 6.72010e+01 -9.07093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52214e+04 -1.51956e+04 -1.25598e+05 3.15112e+04 -9.40863e+04 Temperature Pressure (bar) Constr. rmsd 3.01420e+02 3.29856e+01 1.94434e-04 DD step 24117499 load imb.: force 18.8% Step Time Lambda 24117500 482350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06271e+03 1.23770e+04 3.92798e+01 6.40727e+01 -9.07837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51058e+04 -1.52545e+04 -1.25601e+05 3.09995e+04 -9.46015e+04 Temperature Pressure (bar) Constr. rmsd 2.96525e+02 7.82316e+01 1.98432e-04 DD step 24117999 load imb.: force 20.0% Step Time Lambda 24118000 482360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90195e+03 1.24228e+04 4.24162e+01 5.87043e+01 -9.09761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48011e+04 -1.53342e+04 -1.25686e+05 3.16918e+04 -9.39938e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 7.80852e+01 2.02404e-04 DD step 24118499 load imb.: force 20.3% Step Time Lambda 24118500 482370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89870e+03 1.24614e+04 2.83661e+01 5.34621e+01 -9.07562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44152e+04 -1.52284e+04 -1.24958e+05 3.12313e+04 -9.37266e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 -1.26382e+02 1.97683e-04 DD step 24118999 load imb.: force 20.6% Step Time Lambda 24119000 482380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08527e+03 1.23087e+04 1.98982e+01 9.76173e+01 -9.13670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46406e+04 -1.51381e+04 -1.25634e+05 3.17363e+04 -9.38978e+04 Temperature Pressure (bar) Constr. rmsd 3.03573e+02 3.19665e+01 2.01186e-04 DD step 24119499 load imb.: force 21.4% Step Time Lambda 24119500 482390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09031e+03 1.23646e+04 3.71501e+01 7.16562e+01 -9.06981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51487e+04 -1.54215e+04 -1.25705e+05 3.13760e+04 -9.43286e+04 Temperature Pressure (bar) Constr. rmsd 3.00126e+02 -1.50569e+01 2.03039e-04 DD step 24119999 load imb.: force 17.7% Step Time Lambda 24120000 482400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16146e+03 1.21416e+04 2.38532e+01 8.94222e+01 -9.11193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46260e+04 -1.52091e+04 -1.25538e+05 3.13715e+04 -9.41664e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 -4.69347e+01 1.93276e-04 DD step 24120499 load imb.: force 18.9% Step Time Lambda 24120500 482410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91392e+03 1.22028e+04 3.25042e+01 5.97118e+01 -9.09198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47822e+04 -1.52600e+04 -1.25753e+05 3.09080e+04 -9.48451e+04 Temperature Pressure (bar) Constr. rmsd 2.95650e+02 -3.81910e+01 1.97387e-04 DD step 24120999 load imb.: force 18.0% Step Time Lambda 24121000 482420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97290e+03 1.20288e+04 3.62505e+01 6.34180e+01 -9.10217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44169e+04 -1.51183e+04 -1.25456e+05 3.13912e+04 -9.40644e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 1.08211e+01 2.04293e-04 DD step 24121499 load imb.: force 17.6% Step Time Lambda 24121500 482430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93679e+03 1.22769e+04 4.30760e+01 4.41583e+01 -9.13406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45305e+04 -1.51218e+04 -1.25692e+05 3.11920e+04 -9.45000e+04 Temperature Pressure (bar) Constr. rmsd 2.98366e+02 1.96535e+01 2.01366e-04 DD step 24121999 load imb.: force 21.4% Step Time Lambda 24122000 482440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10601e+03 1.19782e+04 5.40563e+01 4.52773e+01 -9.10959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48292e+04 -1.52754e+04 -1.26017e+05 3.10894e+04 -9.49276e+04 Temperature Pressure (bar) Constr. rmsd 2.97385e+02 -3.62822e+01 2.00109e-04 DD step 24122499 load imb.: force 20.3% Step Time Lambda 24122500 482450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99305e+03 1.22264e+04 5.84273e+01 5.75384e+01 -9.11092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46559e+04 -1.53418e+04 -1.25772e+05 3.12434e+04 -9.45281e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 7.58420e+00 1.97618e-04 DD step 24122999 load imb.: force 23.3% Step Time Lambda 24123000 482460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10112e+03 1.22645e+04 3.82411e+01 5.92065e+01 -9.07158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53566e+04 -1.52226e+04 -1.25832e+05 3.13094e+04 -9.45226e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 2.96756e+01 1.96602e-04 DD step 24123499 load imb.: force 18.9% Step Time Lambda 24123500 482470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01771e+03 1.22577e+04 4.15329e+01 5.89468e+01 -9.08840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47339e+04 -1.53814e+04 -1.25623e+05 3.14589e+04 -9.41646e+04 Temperature Pressure (bar) Constr. rmsd 3.00920e+02 8.35344e+01 1.96594e-04 DD step 24123999 load imb.: force 18.9% Step Time Lambda 24124000 482480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09792e+03 1.21131e+04 2.74450e+01 6.06896e+01 -9.08909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44876e+04 -1.51323e+04 -1.25212e+05 3.07491e+04 -9.44624e+04 Temperature Pressure (bar) Constr. rmsd 2.94130e+02 3.98776e+01 1.92246e-04 DD step 24124499 load imb.: force 18.3% Step Time Lambda 24124500 482490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09274e+03 1.23715e+04 5.32555e+01 5.52391e+01 -9.10709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51255e+04 -1.52134e+04 -1.25837e+05 3.14759e+04 -9.43612e+04 Temperature Pressure (bar) Constr. rmsd 3.01082e+02 5.79428e+00 1.97337e-04 DD step 24124999 load imb.: force 19.2% Step Time Lambda 24125000 482500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29983e+03 1.22373e+04 4.39909e+01 6.40634e+01 -9.07850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49850e+04 -1.53660e+04 -1.25491e+05 3.15774e+04 -9.39134e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 1.39017e+01 1.90834e-04 DD step 24125499 load imb.: force 20.3% Step Time Lambda 24125500 482510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26460e+03 1.25322e+04 3.58246e+01 8.56703e+01 -9.11630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47498e+04 -1.55364e+04 -1.25531e+05 3.17087e+04 -9.38223e+04 Temperature Pressure (bar) Constr. rmsd 3.03309e+02 -1.03559e+02 1.97118e-04 DD step 24125999 load imb.: force 20.2% Step Time Lambda 24126000 482520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94535e+03 1.23933e+04 3.32819e+01 6.18072e+01 -9.08080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49586e+04 -1.52572e+04 -1.25590e+05 3.18029e+04 -9.37871e+04 Temperature Pressure (bar) Constr. rmsd 3.04210e+02 1.64627e+02 2.03810e-04 DD step 24126499 load imb.: force 18.6% Step Time Lambda 24126500 482530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18529e+03 1.22890e+04 2.64633e+01 5.73849e+01 -9.07050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46633e+04 -1.53909e+04 -1.25201e+05 3.16350e+04 -9.35660e+04 Temperature Pressure (bar) Constr. rmsd 3.02604e+02 1.92510e+01 2.04109e-04 DD step 24126999 load imb.: force 16.9% Step Time Lambda 24127000 482540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15323e+03 1.21442e+04 5.29380e+01 7.31464e+01 -9.10873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44697e+04 -1.52319e+04 -1.25365e+05 3.18711e+04 -9.34943e+04 Temperature Pressure (bar) Constr. rmsd 3.04863e+02 -5.04831e+00 2.04108e-04 DD step 24127499 load imb.: force 18.9% Step Time Lambda 24127500 482550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01461e+03 1.22883e+04 4.19479e+01 6.14396e+01 -9.08222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50237e+04 -1.52933e+04 -1.25733e+05 3.17621e+04 -9.39708e+04 Temperature Pressure (bar) Constr. rmsd 3.03820e+02 7.80864e+01 1.95665e-04 DD step 24127999 load imb.: force 18.9% Step Time Lambda 24128000 482560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96610e+03 1.22950e+04 5.96032e+01 6.26554e+01 -9.12301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49159e+04 -1.52214e+04 -1.25984e+05 3.13688e+04 -9.46152e+04 Temperature Pressure (bar) Constr. rmsd 3.00058e+02 -2.01663e+01 1.94270e-04 DD step 24128499 load imb.: force 16.7% Step Time Lambda 24128500 482570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05323e+03 1.20744e+04 4.45565e+01 6.28325e+01 -9.12436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41115e+04 -1.50642e+04 -1.25184e+05 3.15094e+04 -9.36749e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 -3.37947e+01 1.83345e-04 DD step 24128999 load imb.: force 20.6% Step Time Lambda 24129000 482580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01181e+03 1.23714e+04 3.98833e+01 7.95788e+01 -9.10519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48421e+04 -1.52814e+04 -1.25673e+05 3.14110e+04 -9.42618e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 1.01070e+02 1.93181e-04 DD step 24129499 load imb.: force 19.1% Step Time Lambda 24129500 482590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10734e+03 1.19751e+04 3.97553e+01 4.25040e+01 -9.13309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48070e+04 -1.51716e+04 -1.26145e+05 3.12985e+04 -9.48464e+04 Temperature Pressure (bar) Constr. rmsd 2.99385e+02 -1.82123e+00 1.91694e-04 DD step 24129999 load imb.: force 17.4% Step Time Lambda 24130000 482600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05417e+03 1.23484e+04 5.47242e+01 6.66466e+01 -9.12286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42834e+04 -1.52817e+04 -1.25270e+05 3.17706e+04 -9.34991e+04 Temperature Pressure (bar) Constr. rmsd 3.03901e+02 -7.71532e-01 1.94342e-04 DD step 24130499 load imb.: force 20.9% Step Time Lambda 24130500 482610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13267e+03 1.25386e+04 2.31580e+01 7.24688e+01 -9.12916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50481e+04 -1.54051e+04 -1.25978e+05 3.10324e+04 -9.49455e+04 Temperature Pressure (bar) Constr. rmsd 2.96840e+02 -5.98333e+01 1.87434e-04 DD step 24130999 load imb.: force 18.8% Step Time Lambda 24131000 482620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25069e+03 1.24684e+04 3.08551e+01 7.75193e+01 -9.15604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49001e+04 -1.53236e+04 -1.25957e+05 3.17953e+04 -9.41614e+04 Temperature Pressure (bar) Constr. rmsd 3.04138e+02 2.47417e+01 1.96370e-04 DD step 24131499 load imb.: force 21.5% Step Time Lambda 24131500 482630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94260e+03 1.24397e+04 3.47112e+01 7.24427e+01 -9.12737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47586e+04 -1.52459e+04 -1.25789e+05 3.10412e+04 -9.47475e+04 Temperature Pressure (bar) Constr. rmsd 2.96924e+02 2.35743e+00 1.87562e-04 DD step 24131999 load imb.: force 18.8% Step Time Lambda 24132000 482640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98718e+03 1.25140e+04 2.92202e+01 6.00411e+01 -9.17406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.52895e+04 -1.26075e+05 3.19025e+04 -9.41729e+04 Temperature Pressure (bar) Constr. rmsd 3.05163e+02 3.88281e+01 1.88459e-04 DD step 24132499 load imb.: force 20.3% Step Time Lambda 24132500 482650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04638e+03 1.25373e+04 2.44490e+01 6.06441e+01 -9.13193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51208e+04 -1.52856e+04 -1.26057e+05 3.10059e+04 -9.50510e+04 Temperature Pressure (bar) Constr. rmsd 2.96586e+02 5.84566e+01 1.96240e-04 DD step 24132999 load imb.: force 19.6% Step Time Lambda 24133000 482660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13634e+03 1.21468e+04 2.68631e+01 6.81576e+01 -9.07104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49634e+04 -1.52209e+04 -1.25516e+05 3.13622e+04 -9.41543e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 7.21178e+01 1.90407e-04 DD step 24133499 load imb.: force 17.8% Step Time Lambda 24133500 482670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16938e+03 1.21538e+04 4.06268e+01 6.07694e+01 -9.09545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42569e+04 -1.50829e+04 -1.24870e+05 3.18001e+04 -9.30696e+04 Temperature Pressure (bar) Constr. rmsd 3.04183e+02 1.72832e+00 1.99552e-04 DD step 24133999 load imb.: force 18.0% Step Time Lambda 24134000 482680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14206e+03 1.24182e+04 2.88292e+01 6.83945e+01 -9.09726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44863e+04 -1.53516e+04 -1.25153e+05 3.12859e+04 -9.38670e+04 Temperature Pressure (bar) Constr. rmsd 2.99265e+02 -8.67920e+01 1.96768e-04 DD step 24134499 load imb.: force 20.9% Step Time Lambda 24134500 482690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18980e+03 1.23377e+04 3.89208e+01 8.79484e+01 -9.15659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45307e+04 -1.52187e+04 -1.25661e+05 3.16111e+04 -9.40499e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 1.52068e+01 2.04134e-04 DD step 24134999 load imb.: force 18.4% Step Time Lambda 24135000 482700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20040e+03 1.21970e+04 4.62800e+01 6.82366e+01 -9.12488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45004e+04 -1.53383e+04 -1.25576e+05 3.09125e+04 -9.46631e+04 Temperature Pressure (bar) Constr. rmsd 2.95693e+02 1.05570e+02 1.83135e-04 DD step 24135499 load imb.: force 20.0% Step Time Lambda 24135500 482710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02363e+03 1.23258e+04 4.59246e+01 8.28754e+01 -9.15096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43276e+04 -1.53394e+04 -1.25698e+05 3.12666e+04 -9.44317e+04 Temperature Pressure (bar) Constr. rmsd 2.99080e+02 -1.04333e+02 1.93026e-04 DD step 24135999 load imb.: force 17.9% Step Time Lambda 24136000 482720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02432e+03 1.22405e+04 4.53364e+01 7.73184e+01 -9.14775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48059e+04 -1.52065e+04 -1.26102e+05 3.14044e+04 -9.46981e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 2.43254e+01 2.03373e-04 DD step 24136499 load imb.: force 17.7% Step Time Lambda 24136500 482730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90540e+03 1.23100e+04 3.60854e+01 5.28263e+01 -9.12984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46517e+04 -1.52621e+04 -1.25908e+05 3.19552e+04 -9.39526e+04 Temperature Pressure (bar) Constr. rmsd 3.05667e+02 -3.59379e+01 1.96606e-04 DD step 24136999 load imb.: force 18.9% Step Time Lambda 24137000 482740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07623e+03 1.22020e+04 4.77265e+01 6.69520e+01 -9.09478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51771e+04 -1.53718e+04 -1.26104e+05 3.08124e+04 -9.52914e+04 Temperature Pressure (bar) Constr. rmsd 2.94736e+02 -1.35151e+00 1.96858e-04 DD step 24137499 load imb.: force 21.1% Step Time Lambda 24137500 482750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17527e+03 1.24186e+04 5.12633e+01 6.41235e+01 -9.04064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56332e+04 -1.53291e+04 -1.25659e+05 3.15526e+04 -9.41068e+04 Temperature Pressure (bar) Constr. rmsd 3.01816e+02 3.53185e+01 1.98710e-04 DD step 24137999 load imb.: force 19.2% Step Time Lambda 24138000 482760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05022e+03 1.24208e+04 4.04743e+01 7.72995e+01 -9.04991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53409e+04 -1.53038e+04 -1.25555e+05 3.12986e+04 -9.42564e+04 Temperature Pressure (bar) Constr. rmsd 2.99387e+02 3.81118e+01 2.01541e-04 DD step 24138499 load imb.: force 21.2% Step Time Lambda 24138500 482770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99062e+03 1.21372e+04 2.73610e+01 5.68483e+01 -9.09899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50643e+04 -1.51525e+04 -1.25995e+05 3.13710e+04 -9.46236e+04 Temperature Pressure (bar) Constr. rmsd 3.00079e+02 6.07250e+00 1.99641e-04 DD step 24138999 load imb.: force 19.6% Step Time Lambda 24139000 482780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02951e+03 1.22493e+04 3.43097e+01 7.04048e+01 -9.12174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50598e+04 -1.52290e+04 -1.26123e+05 3.09466e+04 -9.51761e+04 Temperature Pressure (bar) Constr. rmsd 2.96019e+02 3.17312e+01 1.87365e-04 DD step 24139499 load imb.: force 18.1% Step Time Lambda 24139500 482790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93441e+03 1.23971e+04 4.11006e+01 7.48187e+01 -9.06957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54501e+04 -1.53229e+04 -1.26021e+05 3.12241e+04 -9.47972e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 6.73495e+01 2.03004e-04 DD step 24139999 load imb.: force 19.6% Step Time Lambda 24140000 482800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99389e+03 1.23876e+04 3.28937e+01 7.20012e+01 -9.08862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.52397e+04 -1.25275e+05 3.19032e+04 -9.33718e+04 Temperature Pressure (bar) Constr. rmsd 3.05169e+02 2.21834e+01 1.94242e-04 DD step 24140499 load imb.: force 20.3% Step Time Lambda 24140500 482810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13620e+03 1.23501e+04 3.37919e+01 5.87057e+01 -9.08173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45036e+04 -1.52946e+04 -1.25037e+05 3.13657e+04 -9.36710e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 3.22168e+01 1.99706e-04 DD step 24140999 load imb.: force 20.5% Step Time Lambda 24141000 482820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12207e+03 1.24727e+04 3.36509e+01 6.68289e+01 -9.08005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54230e+04 -1.54560e+04 -1.25984e+05 3.11997e+04 -9.47846e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 4.30253e+01 1.91617e-04 DD step 24141499 load imb.: force 21.6% Step Time Lambda 24141500 482830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17238e+03 1.23011e+04 2.23367e+01 4.68737e+01 -9.06992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48624e+04 -1.53605e+04 -1.25379e+05 3.15740e+04 -9.38055e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 4.47203e+01 2.06510e-04 DD step 24141999 load imb.: force 22.5% Step Time Lambda 24142000 482840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97458e+03 1.23426e+04 2.35596e+01 4.30688e+01 -9.13023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52397e+04 -1.53487e+04 -1.26507e+05 3.09002e+04 -9.56068e+04 Temperature Pressure (bar) Constr. rmsd 2.95575e+02 -8.71529e+00 1.91555e-04 DD step 24142499 load imb.: force 18.5% Step Time Lambda 24142500 482850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15071e+03 1.24665e+04 1.28885e+01 6.73452e+01 -9.11681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56537e+04 -1.53384e+04 -1.26463e+05 3.12794e+04 -9.51834e+04 Temperature Pressure (bar) Constr. rmsd 2.99202e+02 4.05396e+01 1.87335e-04 DD step 24142999 load imb.: force 18.6% Step Time Lambda 24143000 482860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00771e+03 1.22158e+04 3.41713e+01 4.91356e+01 -9.11313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53775e+04 -1.51892e+04 -1.26391e+05 3.15356e+04 -9.48556e+04 Temperature Pressure (bar) Constr. rmsd 3.01654e+02 6.28509e+01 2.12339e-04 DD step 24143499 load imb.: force 19.1% Step Time Lambda 24143500 482870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07333e+03 1.23469e+04 2.63815e+01 7.25123e+01 -9.08854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49549e+04 -1.51803e+04 -1.25501e+05 3.14524e+04 -9.40490e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 -2.43815e+01 1.91276e-04 DD step 24143999 load imb.: force 18.4% Step Time Lambda 24144000 482880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09579e+03 1.23732e+04 2.47006e+01 4.29513e+01 -9.07964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52273e+04 -1.53221e+04 -1.25809e+05 3.08153e+04 -9.49939e+04 Temperature Pressure (bar) Constr. rmsd 2.94763e+02 2.33934e+01 1.91673e-04 DD step 24144499 load imb.: force 19.1% Step Time Lambda 24144500 482890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09734e+03 1.21717e+04 6.16693e+01 6.25661e+01 -9.10973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44589e+04 -1.50761e+04 -1.25239e+05 3.14551e+04 -9.37840e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 -3.14747e+01 2.07193e-04 DD step 24144999 load imb.: force 23.7% Step Time Lambda 24145000 482900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80689e+03 1.22018e+04 2.46432e+01 4.64627e+01 -9.14338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45718e+04 -1.51853e+04 -1.26111e+05 3.14205e+04 -9.46905e+04 Temperature Pressure (bar) Constr. rmsd 3.00552e+02 -1.02737e+02 1.88152e-04 DD step 24145499 load imb.: force 19.9% Step Time Lambda 24145500 482910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21331e+03 1.22722e+04 3.25494e+01 5.82949e+01 -9.17236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43692e+04 -1.53411e+04 -1.25858e+05 3.15636e+04 -9.42940e+04 Temperature Pressure (bar) Constr. rmsd 3.01921e+02 1.08465e+01 1.93476e-04 DD step 24145999 load imb.: force 17.7% Step Time Lambda 24146000 482920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12869e+03 1.22186e+04 2.12365e+01 6.35218e+01 -9.06469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53185e+04 -1.52417e+04 -1.25775e+05 3.11003e+04 -9.46748e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 1.05216e+02 1.96751e-04 DD step 24146499 load imb.: force 16.8% Step Time Lambda 24146500 482930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96334e+03 1.22347e+04 3.03178e+01 5.42920e+01 -9.06040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44119e+04 -1.51616e+04 -1.24895e+05 3.11832e+04 -9.37116e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 5.14427e+01 1.95087e-04 DD step 24146999 load imb.: force 19.3% Step Time Lambda 24147000 482940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21389e+03 1.23173e+04 3.18360e+01 5.42473e+01 -9.09793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43888e+04 -1.51796e+04 -1.24931e+05 3.08366e+04 -9.40939e+04 Temperature Pressure (bar) Constr. rmsd 2.94967e+02 -1.03399e+01 2.00150e-04 DD step 24147499 load imb.: force 20.7% Step Time Lambda 24147500 482950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13313e+03 1.22714e+04 3.51148e+01 6.60313e+01 -9.08963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49927e+04 -1.53779e+04 -1.25761e+05 3.14279e+04 -9.43333e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 4.08756e+01 2.06441e-04 DD step 24147999 load imb.: force 20.2% Step Time Lambda 24148000 482960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08708e+03 1.24867e+04 3.82626e+01 7.48105e+01 -9.08141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57678e+04 -1.53259e+04 -1.26221e+05 3.13559e+04 -9.48650e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 -2.26552e+00 1.98548e-04 DD step 24148499 load imb.: force 19.5% Step Time Lambda 24148500 482970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37493e+03 1.19757e+04 3.56856e+01 5.11606e+01 -9.13980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45844e+04 -1.52921e+04 -1.25837e+05 3.17538e+04 -9.40833e+04 Temperature Pressure (bar) Constr. rmsd 3.03740e+02 -3.69843e+01 1.92317e-04 DD step 24148999 load imb.: force 20.5% Step Time Lambda 24149000 482980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21917e+03 1.20686e+04 3.74478e+01 5.60689e+01 -9.13813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50413e+04 -1.52981e+04 -1.26339e+05 3.11171e+04 -9.52224e+04 Temperature Pressure (bar) Constr. rmsd 2.97650e+02 1.02407e+01 1.92399e-04 DD step 24149499 load imb.: force 17.5% Step Time Lambda 24149500 482990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92802e+03 1.23511e+04 3.11127e+01 4.15812e+01 -9.11659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42428e+04 -1.52598e+04 -1.25317e+05 3.12228e+04 -9.40938e+04 Temperature Pressure (bar) Constr. rmsd 2.98662e+02 -3.58306e+01 1.94381e-04 DD step 24149999 load imb.: force 19.2% Step Time Lambda 24150000 483000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19893e+03 1.22403e+04 2.44362e+01 5.64658e+01 -9.09140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52064e+04 -1.53154e+04 -1.25916e+05 3.12622e+04 -9.46535e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 -7.43205e-01 1.81650e-04 DD step 24150499 load imb.: force 22.1% Step Time Lambda 24150500 483010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14816e+03 1.23074e+04 3.93462e+01 6.73774e+01 -9.12956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52510e+04 -1.54525e+04 -1.26437e+05 3.17092e+04 -9.47276e+04 Temperature Pressure (bar) Constr. rmsd 3.03314e+02 -4.05615e+01 1.99639e-04 DD step 24150999 load imb.: force 19.1% Step Time Lambda 24151000 483020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14587e+03 1.23937e+04 3.86584e+01 3.56659e+01 -9.11345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48954e+04 -1.53622e+04 -1.25778e+05 3.10035e+04 -9.47747e+04 Temperature Pressure (bar) Constr. rmsd 2.96563e+02 -7.65758e+01 2.00029e-04 DD step 24151499 load imb.: force 18.0% Step Time Lambda 24151500 483030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99105e+03 1.21983e+04 3.80637e+01 5.54303e+01 -9.08679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52279e+04 -1.52838e+04 -1.26097e+05 3.18064e+04 -9.42903e+04 Temperature Pressure (bar) Constr. rmsd 3.04243e+02 1.51030e+01 1.95577e-04 DD step 24151999 load imb.: force 23.4% Step Time Lambda 24152000 483040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96824e+03 1.21949e+04 2.00460e+01 8.11638e+01 -9.09504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49997e+04 -1.50860e+04 -1.25772e+05 3.13537e+04 -9.44180e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 -1.33401e+01 1.98316e-04 DD step 24152499 load imb.: force 20.7% Step Time Lambda 24152500 483050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08886e+03 1.20622e+04 3.79211e+01 6.96576e+01 -9.11940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45094e+04 -1.52357e+04 -1.25680e+05 3.10933e+04 -9.45870e+04 Temperature Pressure (bar) Constr. rmsd 2.97423e+02 -1.03516e+01 1.94498e-04 DD step 24152999 load imb.: force 18.8% Step Time Lambda 24153000 483060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97750e+03 1.20948e+04 3.61983e+01 8.71742e+01 -9.15746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48423e+04 -1.51232e+04 -1.26344e+05 3.11144e+04 -9.52300e+04 Temperature Pressure (bar) Constr. rmsd 2.97624e+02 3.43543e+01 1.93749e-04 DD step 24153499 load imb.: force 19.6% Step Time Lambda 24153500 483070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02416e+03 1.21291e+04 1.81974e+01 4.99434e+01 -9.12734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50764e+04 -1.52611e+04 -1.26390e+05 3.14027e+04 -9.49869e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 3.56324e+01 2.02832e-04 DD step 24153999 load imb.: force 18.9% Step Time Lambda 24154000 483080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03175e+03 1.20328e+04 3.24202e+01 8.59359e+01 -9.12945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44159e+04 -1.52355e+04 -1.25763e+05 3.11392e+04 -9.46237e+04 Temperature Pressure (bar) Constr. rmsd 2.97862e+02 -3.16741e+01 1.92879e-04 DD step 24154499 load imb.: force 20.2% Step Time Lambda 24154500 483090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96547e+03 1.21959e+04 2.25838e+01 6.18461e+01 -9.08340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52303e+04 -1.52377e+04 -1.26056e+05 3.12447e+04 -9.48114e+04 Temperature Pressure (bar) Constr. rmsd 2.98871e+02 1.29555e+02 1.87739e-04 DD step 24154999 load imb.: force 23.1% Step Time Lambda 24155000 483100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11744e+03 1.20447e+04 2.49035e+01 7.36558e+01 -9.18967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46282e+04 -1.53145e+04 -1.26579e+05 3.11359e+04 -9.54428e+04 Temperature Pressure (bar) Constr. rmsd 2.97830e+02 -1.02450e+02 1.98946e-04 DD step 24155499 load imb.: force 23.9% Step Time Lambda 24155500 483110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92862e+03 1.22703e+04 1.88523e+01 5.37677e+01 -9.17680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50506e+04 -1.53059e+04 -1.26853e+05 3.16722e+04 -9.51807e+04 Temperature Pressure (bar) Constr. rmsd 3.02960e+02 -4.10721e+01 1.93838e-04 DD step 24155999 load imb.: force 20.4% Step Time Lambda 24156000 483120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14930e+03 1.21920e+04 2.65192e+01 5.48236e+01 -9.15032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43791e+04 -1.53657e+04 -1.25825e+05 3.11828e+04 -9.46426e+04 Temperature Pressure (bar) Constr. rmsd 2.98279e+02 -6.70988e+01 2.13421e-04 DD step 24156499 load imb.: force 20.8% Step Time Lambda 24156500 483130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08901e+03 1.23865e+04 2.16186e+01 6.47643e+01 -9.15801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46351e+04 -1.54461e+04 -1.26099e+05 3.10548e+04 -9.50446e+04 Temperature Pressure (bar) Constr. rmsd 2.97054e+02 -6.20740e+01 1.90681e-04 DD step 24156999 load imb.: force 20.9% Step Time Lambda 24157000 483140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07996e+03 1.23640e+04 2.44788e+01 6.68584e+01 -9.09831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51487e+04 -1.52922e+04 -1.25889e+05 3.10511e+04 -9.48376e+04 Temperature Pressure (bar) Constr. rmsd 2.97019e+02 -8.13261e+00 2.02233e-04 DD step 24157499 load imb.: force 20.5% Step Time Lambda 24157500 483150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00004e+03 1.21007e+04 4.55315e+01 6.78479e+01 -9.10244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43232e+04 -1.51252e+04 -1.25259e+05 3.09307e+04 -9.43280e+04 Temperature Pressure (bar) Constr. rmsd 2.95867e+02 2.88633e+01 1.87641e-04 DD step 24157999 load imb.: force 20.7% Step Time Lambda 24158000 483160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14347e+03 1.21373e+04 2.49800e+01 7.25291e+01 -9.10499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42311e+04 -1.52191e+04 -1.25122e+05 3.17428e+04 -9.33790e+04 Temperature Pressure (bar) Constr. rmsd 3.03636e+02 1.48779e+01 2.00601e-04 DD step 24158499 load imb.: force 17.6% Step Time Lambda 24158500 483170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12055e+03 1.24993e+04 2.69520e+01 6.65059e+01 -9.09271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51308e+04 -1.55213e+04 -1.25866e+05 3.10847e+04 -9.47813e+04 Temperature Pressure (bar) Constr. rmsd 2.97340e+02 -2.72917e+01 2.03978e-04 DD step 24158999 load imb.: force 17.9% Step Time Lambda 24159000 483180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96354e+03 1.23510e+04 1.74934e+01 5.55713e+01 -9.05739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54919e+04 -1.54471e+04 -1.26125e+05 3.14131e+04 -9.47122e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 2.58542e+01 1.99129e-04 DD step 24159499 load imb.: force 21.0% Step Time Lambda 24159500 483190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91289e+03 1.21916e+04 2.92879e+01 5.50930e+01 -9.08270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43056e+04 -1.51249e+04 -1.25069e+05 3.10989e+04 -9.39699e+04 Temperature Pressure (bar) Constr. rmsd 2.97476e+02 -3.14616e+01 1.93375e-04 DD step 24159999 load imb.: force 22.5% Step Time Lambda 24160000 483200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86894e+03 1.24035e+04 1.97831e+01 5.96996e+01 -9.05939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57080e+04 -1.53039e+04 -1.26254e+05 3.15423e+04 -9.47116e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 -7.96131e-01 1.99465e-04 DD step 24160499 load imb.: force 20.3% Step Time Lambda 24160500 483210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29318e+03 1.24128e+04 2.58720e+01 5.94588e+01 -9.15931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51112e+04 -1.54315e+04 -1.26344e+05 3.17007e+04 -9.46437e+04 Temperature Pressure (bar) Constr. rmsd 3.03233e+02 6.05991e+01 1.87443e-04 DD step 24160999 load imb.: force 19.8% Step Time Lambda 24161000 483220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96574e+03 1.22179e+04 2.56887e+01 6.15336e+01 -9.07559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42937e+04 -1.51746e+04 -1.24953e+05 3.18794e+04 -9.30740e+04 Temperature Pressure (bar) Constr. rmsd 3.04942e+02 -2.40181e+01 1.99600e-04 DD step 24161499 load imb.: force 18.3% Step Time Lambda 24161500 483230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08453e+03 1.23313e+04 4.64903e+01 6.60092e+01 -9.12861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45187e+04 -1.54374e+04 -1.25714e+05 3.13449e+04 -9.43689e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 -6.09370e+01 1.98689e-04 DD step 24161999 load imb.: force 21.4% Step Time Lambda 24162000 483240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06222e+03 1.23118e+04 2.51994e+01 6.37160e+01 -9.08212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47105e+04 -1.53229e+04 -1.25392e+05 3.12167e+04 -9.41750e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 -7.20016e+01 2.01999e-04 DD step 24162499 load imb.: force 20.3% Step Time Lambda 24162500 483250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79855e+03 1.23425e+04 2.59058e+01 5.98080e+01 -9.06262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49192e+04 -1.50226e+04 -1.25341e+05 3.12690e+04 -9.40721e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 1.72691e+00 1.87520e-04 DD step 24162999 load imb.: force 21.1% Step Time Lambda 24163000 483260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16414e+03 1.23234e+04 3.97606e+01 6.46704e+01 -9.14347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45097e+04 -1.52158e+04 -1.25568e+05 3.13917e+04 -9.41764e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 -4.18702e+01 1.96300e-04 DD step 24163499 load imb.: force 21.6% Step Time Lambda 24163500 483270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02681e+03 1.21882e+04 3.08791e+01 5.29731e+01 -9.06088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43030e+04 -1.52960e+04 -1.24909e+05 3.10513e+04 -9.38576e+04 Temperature Pressure (bar) Constr. rmsd 2.97021e+02 3.45944e+00 1.99165e-04 DD step 24163999 load imb.: force 20.4% Step Time Lambda 24164000 483280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22559e+03 1.22996e+04 2.57069e+01 7.75342e+01 -9.08498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47165e+04 -1.53978e+04 -1.25336e+05 3.11240e+04 -9.42117e+04 Temperature Pressure (bar) Constr. rmsd 2.97717e+02 -6.41445e+01 1.95454e-04 DD step 24164499 load imb.: force 22.4% Step Time Lambda 24164500 483290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07357e+03 1.21533e+04 1.97400e+01 6.97607e+01 -9.12866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44542e+04 -1.51114e+04 -1.25536e+05 3.16690e+04 -9.38669e+04 Temperature Pressure (bar) Constr. rmsd 3.02929e+02 -1.56017e+02 1.99106e-04 DD step 24164999 load imb.: force 17.3% Step Time Lambda 24165000 483300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03617e+03 1.23549e+04 3.41525e+01 6.52838e+01 -9.10140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48442e+04 -1.52529e+04 -1.25621e+05 3.12980e+04 -9.43226e+04 Temperature Pressure (bar) Constr. rmsd 2.99380e+02 7.78298e+00 1.88209e-04 DD step 24165499 load imb.: force 18.4% Step Time Lambda 24165500 483310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17030e+03 1.21983e+04 4.28077e+01 5.12151e+01 -9.12111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43084e+04 -1.50985e+04 -1.25155e+05 3.15992e+04 -9.35562e+04 Temperature Pressure (bar) Constr. rmsd 3.02261e+02 -6.54455e+00 2.08383e-04 DD step 24165999 load imb.: force 21.2% Step Time Lambda 24166000 483320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13272e+03 1.22932e+04 1.88573e+01 7.87328e+01 -9.10809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43684e+04 -1.52837e+04 -1.25209e+05 3.12052e+04 -9.40043e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 -1.29742e+02 1.95261e-04 DD step 24166499 load imb.: force 21.2% Step Time Lambda 24166500 483330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02256e+03 1.22268e+04 2.80060e+01 6.87030e+01 -9.10759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48163e+04 -1.52903e+04 -1.25836e+05 3.13410e+04 -9.44954e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 9.70424e+01 1.89040e-04 DD step 24166999 load imb.: force 19.0% Step Time Lambda 24167000 483340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00166e+03 1.24280e+04 3.78268e+01 5.20669e+01 -9.19489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49977e+04 -1.54975e+04 -1.26924e+05 3.11609e+04 -9.57636e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 -7.14679e+01 1.87448e-04 DD step 24167499 load imb.: force 21.1% Step Time Lambda 24167500 483350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96268e+03 1.23766e+04 2.42586e+01 6.92653e+01 -9.14163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46713e+04 -1.52948e+04 -1.25950e+05 3.13972e+04 -9.45524e+04 Temperature Pressure (bar) Constr. rmsd 3.00330e+02 -2.19134e+01 2.01552e-04 DD step 24167999 load imb.: force 16.9% Step Time Lambda 24168000 483360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13941e+03 1.21926e+04 2.48718e+01 7.25641e+01 -9.07847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45699e+04 -1.52730e+04 -1.25198e+05 3.17420e+04 -9.34562e+04 Temperature Pressure (bar) Constr. rmsd 3.03627e+02 7.74959e+01 1.99010e-04 DD step 24168499 load imb.: force 19.3% Step Time Lambda 24168500 483370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00739e+03 1.19999e+04 3.07583e+01 6.67407e+01 -9.13740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42879e+04 -1.50881e+04 -1.25645e+05 3.19029e+04 -9.37422e+04 Temperature Pressure (bar) Constr. rmsd 3.05167e+02 -6.43960e+00 1.99001e-04 DD step 24168999 load imb.: force 18.2% Step Time Lambda 24169000 483380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14560e+03 1.21073e+04 3.26907e+01 8.06247e+01 -9.13442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47722e+04 -1.52660e+04 -1.26016e+05 3.11505e+04 -9.48656e+04 Temperature Pressure (bar) Constr. rmsd 2.97970e+02 -2.64861e+01 1.89208e-04 DD step 24169499 load imb.: force 18.4% Step Time Lambda 24169500 483390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04469e+03 1.23563e+04 2.79165e+01 6.68952e+01 -9.05763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51815e+04 -1.52530e+04 -1.25515e+05 3.12838e+04 -9.42312e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 2.47504e+00 1.89063e-04 DD step 24169999 load imb.: force 17.2% Step Time Lambda 24170000 483400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85773e+03 1.21945e+04 3.51772e+01 5.40905e+01 -9.16882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42843e+04 -1.50517e+04 -1.25883e+05 3.12419e+04 -9.46409e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 6.33479e+01 1.96673e-04 DD step 24170499 load imb.: force 19.8% Step Time Lambda 24170500 483410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13463e+03 1.21039e+04 4.24395e+01 6.72995e+01 -9.14923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48985e+04 -1.52623e+04 -1.26305e+05 3.16716e+04 -9.46333e+04 Temperature Pressure (bar) Constr. rmsd 3.02954e+02 2.16101e+01 2.06073e-04 DD step 24170999 load imb.: force 20.4% Step Time Lambda 24171000 483420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96576e+03 1.24974e+04 2.21386e+01 5.68113e+01 -9.15203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52638e+04 -1.52969e+04 -1.26539e+05 3.08525e+04 -9.56864e+04 Temperature Pressure (bar) Constr. rmsd 2.95120e+02 1.11613e+01 2.04242e-04 DD step 24171499 load imb.: force 21.4% Step Time Lambda 24171500 483430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18139e+03 1.21372e+04 4.55810e+01 5.62022e+01 -9.14398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41791e+04 -1.52577e+04 -1.25456e+05 3.16007e+04 -9.38555e+04 Temperature Pressure (bar) Constr. rmsd 3.02276e+02 3.85840e+01 2.05877e-04 DD step 24171999 load imb.: force 18.7% Step Time Lambda 24172000 483440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04716e+03 1.22083e+04 3.97263e+01 5.45049e+01 -9.14238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45845e+04 -1.54054e+04 -1.26064e+05 3.12770e+04 -9.47869e+04 Temperature Pressure (bar) Constr. rmsd 2.99180e+02 -6.52498e+01 1.89088e-04 DD step 24172499 load imb.: force 21.1% Step Time Lambda 24172500 483450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08457e+03 1.22691e+04 4.12439e+01 6.28704e+01 -9.12845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49942e+04 -1.53316e+04 -1.26153e+05 3.15323e+04 -9.46203e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 4.32583e+01 1.91449e-04 DD step 24172999 load imb.: force 18.1% Step Time Lambda 24173000 483460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06374e+03 1.23388e+04 3.76644e+01 5.16815e+01 -9.06917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52240e+04 -1.54031e+04 -1.25827e+05 3.10389e+04 -9.47880e+04 Temperature Pressure (bar) Constr. rmsd 2.96902e+02 -3.21432e+01 1.97013e-04 DD step 24173499 load imb.: force 18.8% Step Time Lambda 24173500 483470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27571e+03 1.20953e+04 3.26321e+01 5.59453e+01 -9.10068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51439e+04 -1.52407e+04 -1.25932e+05 3.15199e+04 -9.44118e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 -3.89796e+01 1.92434e-04 DD step 24173999 load imb.: force 18.8% Step Time Lambda 24174000 483480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09521e+03 1.21775e+04 2.98987e+01 4.89062e+01 -9.15101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47617e+04 -1.51798e+04 -1.26100e+05 3.11654e+04 -9.49348e+04 Temperature Pressure (bar) Constr. rmsd 2.98112e+02 8.47924e+01 1.88378e-04 DD step 24174499 load imb.: force 20.5% Step Time Lambda 24174500 483490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98470e+03 1.21612e+04 3.08755e+01 7.37805e+01 -9.12004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46041e+04 -1.50921e+04 -1.25646e+05 3.15906e+04 -9.40554e+04 Temperature Pressure (bar) Constr. rmsd 3.02180e+02 8.27228e+01 1.87616e-04 DD step 24174999 load imb.: force 18.9% Step Time Lambda 24175000 483500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10562e+03 1.22988e+04 3.34340e+01 5.46307e+01 -9.11241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47941e+04 -1.52644e+04 -1.25690e+05 3.12742e+04 -9.44159e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 1.30298e+01 1.84700e-04 DD step 24175499 load imb.: force 18.7% Step Time Lambda 24175500 483510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30632e+03 1.20859e+04 4.32908e+01 6.58579e+01 -9.13116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49677e+04 -1.53085e+04 -1.26087e+05 3.11075e+04 -9.49790e+04 Temperature Pressure (bar) Constr. rmsd 2.97559e+02 4.69080e+01 1.97198e-04 DD step 24175999 load imb.: force 21.1% Step Time Lambda 24176000 483520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90363e+03 1.21278e+04 3.10871e+01 4.67248e+01 -9.06493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45657e+04 -1.51892e+04 -1.25295e+05 3.12089e+04 -9.40860e+04 Temperature Pressure (bar) Constr. rmsd 2.98528e+02 2.06373e+01 1.91389e-04 DD step 24176499 load imb.: force 19.4% Step Time Lambda 24176500 483530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27041e+03 1.20740e+04 3.94090e+01 6.22785e+01 -9.13878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44859e+04 -1.51778e+04 -1.25605e+05 3.11748e+04 -9.44305e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 -4.04180e+00 1.91024e-04 DD step 24176999 load imb.: force 21.1% Step Time Lambda 24177000 483540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92804e+03 1.24206e+04 2.83679e+01 4.99791e+01 -9.13428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51688e+04 -1.52617e+04 -1.26346e+05 3.17291e+04 -9.46172e+04 Temperature Pressure (bar) Constr. rmsd 3.03504e+02 3.10673e+01 1.97984e-04 DD step 24177499 load imb.: force 17.1% Step Time Lambda 24177500 483550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14582e+03 1.20776e+04 3.48141e+01 5.68272e+01 -9.10249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45162e+04 -1.51995e+04 -1.25426e+05 3.16252e+04 -9.38004e+04 Temperature Pressure (bar) Constr. rmsd 3.02510e+02 -9.22199e+00 1.99945e-04 DD step 24177999 load imb.: force 20.9% Step Time Lambda 24178000 483560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11775e+03 1.22300e+04 2.67347e+01 6.35474e+01 -9.13795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47869e+04 -1.53417e+04 -1.26070e+05 3.15533e+04 -9.45168e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 -2.16874e+01 2.04016e-04 DD step 24178499 load imb.: force 18.6% Step Time Lambda 24178500 483570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99798e+03 1.20925e+04 3.91812e+01 7.60695e+01 -9.07183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46588e+04 -1.51617e+04 -1.25333e+05 3.15681e+04 -9.37650e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 -3.39419e+01 2.01210e-04 DD step 24178999 load imb.: force 19.6% Step Time Lambda 24179000 483580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00074e+03 1.20922e+04 4.86384e+01 7.35136e+01 -9.11824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45861e+04 -1.53395e+04 -1.25893e+05 3.15755e+04 -9.43174e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 1.28368e+02 2.06347e-04 DD step 24179499 load imb.: force 19.3% Step Time Lambda 24179500 483590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15151e+03 1.21202e+04 4.33442e+01 6.11924e+01 -9.08570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47227e+04 -1.53910e+04 -1.25594e+05 3.19866e+04 -9.36078e+04 Temperature Pressure (bar) Constr. rmsd 3.05968e+02 -3.30993e+01 2.06983e-04 DD step 24179999 load imb.: force 18.2% Step Time Lambda 24180000 483600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17800e+03 1.25259e+04 3.35492e+01 5.61801e+01 -9.13864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56872e+04 -1.54056e+04 -1.26686e+05 3.12375e+04 -9.54481e+04 Temperature Pressure (bar) Constr. rmsd 2.98801e+02 1.12125e+02 1.95022e-04 DD step 24180499 load imb.: force 17.0% Step Time Lambda 24180500 483610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38128e+03 1.22720e+04 2.75514e+01 4.38789e+01 -9.16307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50245e+04 -1.54271e+04 -1.26358e+05 3.12517e+04 -9.51058e+04 Temperature Pressure (bar) Constr. rmsd 2.98938e+02 -2.98010e+01 2.05352e-04 DD step 24180999 load imb.: force 19.1% Step Time Lambda 24181000 483620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09709e+03 1.22647e+04 3.98008e+01 6.59622e+01 -9.12275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44162e+04 -1.52125e+04 -1.25389e+05 3.11990e+04 -9.41897e+04 Temperature Pressure (bar) Constr. rmsd 2.98433e+02 -6.16120e+01 1.93473e-04 DD step 24181499 load imb.: force 23.8% Step Time Lambda 24181500 483630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05798e+03 1.22884e+04 2.80856e+01 5.41055e+01 -9.16468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47679e+04 -1.51830e+04 -1.26169e+05 3.17344e+04 -9.44346e+04 Temperature Pressure (bar) Constr. rmsd 3.03555e+02 6.43450e+01 1.96459e-04 DD step 24181999 load imb.: force 20.9% Step Time Lambda 24182000 483640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02303e+03 1.22688e+04 1.76844e+01 6.58239e+01 -9.09892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51869e+04 -1.53298e+04 -1.26131e+05 3.13716e+04 -9.47590e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 6.10990e+01 1.99065e-04 DD step 24182499 load imb.: force 19.7% Step Time Lambda 24182500 483650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03624e+03 1.21381e+04 2.65931e+01 3.42898e+01 -9.14256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45318e+04 -1.52135e+04 -1.25936e+05 3.14561e+04 -9.44795e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 -3.57024e+01 1.98968e-04 DD step 24182999 load imb.: force 19.1% Step Time Lambda 24183000 483660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04457e+03 1.22543e+04 4.12467e+01 5.62810e+01 -9.14145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45669e+04 -1.51664e+04 -1.25751e+05 3.09238e+04 -9.48275e+04 Temperature Pressure (bar) Constr. rmsd 2.95802e+02 1.17256e+01 1.89728e-04 DD step 24183499 load imb.: force 20.0% Step Time Lambda 24183500 483670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13856e+03 1.19505e+04 2.91525e+01 6.09958e+01 -9.09091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45045e+04 -1.51200e+04 -1.25354e+05 3.17822e+04 -9.35722e+04 Temperature Pressure (bar) Constr. rmsd 3.04012e+02 -9.15579e+00 1.96299e-04 DD step 24183999 load imb.: force 20.6% Step Time Lambda 24184000 483680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23660e+03 1.20763e+04 3.98575e+01 6.92392e+01 -9.17889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47289e+04 -1.53436e+04 -1.26439e+05 3.12736e+04 -9.51659e+04 Temperature Pressure (bar) Constr. rmsd 2.99147e+02 3.11988e+01 2.00136e-04 DD step 24184499 load imb.: force 19.3% Step Time Lambda 24184500 483690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00448e+03 1.21720e+04 3.35991e+01 7.87297e+01 -9.10053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54115e+04 -1.53260e+04 -1.26454e+05 3.11215e+04 -9.53325e+04 Temperature Pressure (bar) Constr. rmsd 2.97692e+02 5.52275e+01 1.86118e-04 DD step 24184999 load imb.: force 18.3% Step Time Lambda 24185000 483700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99934e+03 1.23125e+04 3.43079e+01 7.36783e+01 -9.09097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50657e+04 -1.53005e+04 -1.25856e+05 3.10482e+04 -9.48078e+04 Temperature Pressure (bar) Constr. rmsd 2.96991e+02 1.08398e+02 2.07217e-04 DD step 24185499 load imb.: force 19.2% Step Time Lambda 24185500 483710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21238e+03 1.22224e+04 2.66292e+01 9.33396e+01 -9.14303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46170e+04 -1.52839e+04 -1.25776e+05 3.16464e+04 -9.41300e+04 Temperature Pressure (bar) Constr. rmsd 3.02714e+02 3.51758e+01 1.94233e-04 DD step 24185999 load imb.: force 19.7% Step Time Lambda 24186000 483720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10281e+03 1.24819e+04 2.80218e+01 7.41592e+01 -9.13478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53964e+04 -1.54089e+04 -1.26466e+05 3.16301e+04 -9.48362e+04 Temperature Pressure (bar) Constr. rmsd 3.02557e+02 3.01829e+01 1.96221e-04 DD step 24186499 load imb.: force 19.2% Step Time Lambda 24186500 483730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13752e+03 1.21277e+04 1.36824e+01 8.36266e+01 -9.08726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50828e+04 -1.52878e+04 -1.25881e+05 3.11284e+04 -9.47524e+04 Temperature Pressure (bar) Constr. rmsd 2.97759e+02 6.37092e+01 1.92779e-04 DD step 24186999 load imb.: force 18.8% Step Time Lambda 24187000 483740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27610e+03 1.23053e+04 3.99377e+01 5.06015e+01 -9.11396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41746e+04 -1.51901e+04 -1.24832e+05 3.20367e+04 -9.27957e+04 Temperature Pressure (bar) Constr. rmsd 3.06446e+02 -9.48705e+01 1.94483e-04 DD step 24187499 load imb.: force 19.8% Step Time Lambda 24187500 483750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89521e+03 1.23099e+04 2.82265e+01 6.18553e+01 -9.16255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47135e+04 -1.52312e+04 -1.26275e+05 3.13735e+04 -9.49015e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 -4.63696e+01 1.89534e-04 DD step 24187999 load imb.: force 19.3% Step Time Lambda 24188000 483760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90867e+03 1.22529e+04 3.26382e+01 8.92132e+01 -9.08692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44980e+04 -1.51989e+04 -1.25283e+05 3.10082e+04 -9.42745e+04 Temperature Pressure (bar) Constr. rmsd 2.96609e+02 -1.99561e+01 1.99201e-04 DD step 24188499 load imb.: force 18.7% Step Time Lambda 24188500 483770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06808e+03 1.23352e+04 3.99688e+01 7.58965e+01 -9.12648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53657e+04 -1.52933e+04 -1.26405e+05 3.12216e+04 -9.51830e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 1.34778e+00 1.99314e-04 DD step 24188999 load imb.: force 19.0% Step Time Lambda 24189000 483780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20166e+03 1.20558e+04 4.23924e+01 7.16744e+01 -9.09854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47119e+04 -1.52766e+04 -1.25602e+05 3.10513e+04 -9.45509e+04 Temperature Pressure (bar) Constr. rmsd 2.97021e+02 -3.77366e+01 1.85064e-04 DD step 24189499 load imb.: force 18.3% Step Time Lambda 24189500 483790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14280e+03 1.19952e+04 2.49652e+01 9.20367e+01 -9.14889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41988e+04 -1.50516e+04 -1.25484e+05 3.13000e+04 -9.41842e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 -2.18359e+01 1.93653e-04 DD step 24189999 load imb.: force 18.8% Step Time Lambda 24190000 483800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88500e+03 1.21920e+04 3.88300e+01 5.27684e+01 -9.07306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47971e+04 -1.51792e+04 -1.25538e+05 3.16316e+04 -9.39067e+04 Temperature Pressure (bar) Constr. rmsd 3.02572e+02 -6.05206e+01 1.91398e-04 DD step 24190499 load imb.: force 18.2% Step Time Lambda 24190500 483810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04085e+03 1.22592e+04 3.38477e+01 5.20694e+01 -9.15768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50088e+04 -1.51966e+04 -1.26396e+05 3.10210e+04 -9.53753e+04 Temperature Pressure (bar) Constr. rmsd 2.96731e+02 -4.83893e+01 1.90191e-04 DD step 24190999 load imb.: force 17.5% Step Time Lambda 24191000 483820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07685e+03 1.21726e+04 3.28189e+01 8.20010e+01 -9.14867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44722e+04 -1.50572e+04 -1.25652e+05 3.16070e+04 -9.40448e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 -2.36321e+01 1.98748e-04 DD step 24191499 load imb.: force 18.6% Step Time Lambda 24191500 483830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23782e+03 1.24304e+04 4.25055e+01 5.72820e+01 -9.08566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58578e+04 -1.54760e+04 -1.26422e+05 3.12148e+04 -9.52074e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 -5.25511e+01 1.96801e-04 DD step 24191999 load imb.: force 18.3% Step Time Lambda 24192000 483840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06398e+03 1.22827e+04 3.63387e+01 6.61366e+01 -9.13257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46611e+04 -1.52688e+04 -1.25806e+05 3.09945e+04 -9.48120e+04 Temperature Pressure (bar) Constr. rmsd 2.96477e+02 -8.26373e+01 1.99677e-04 DD step 24192499 load imb.: force 17.8% Step Time Lambda 24192500 483850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24150e+03 1.23670e+04 3.30592e+01 4.97843e+01 -9.11958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51651e+04 -1.52951e+04 -1.25965e+05 3.11705e+04 -9.47941e+04 Temperature Pressure (bar) Constr. rmsd 2.98161e+02 -4.09275e+00 2.00897e-04 DD step 24192999 load imb.: force 19.7% Step Time Lambda 24193000 483860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94587e+03 1.22378e+04 3.04032e+01 7.78778e+01 -9.13644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48879e+04 -1.51491e+04 -1.26110e+05 3.14896e+04 -9.46199e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 4.31514e+01 1.99735e-04 DD step 24193499 load imb.: force 22.6% Step Time Lambda 24193500 483870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05541e+03 1.23381e+04 1.83609e+01 6.12158e+01 -9.15211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41820e+04 -1.51303e+04 -1.25360e+05 3.16403e+04 -9.37201e+04 Temperature Pressure (bar) Constr. rmsd 3.02655e+02 -3.17764e+01 2.05709e-04 DD step 24193999 load imb.: force 20.6% Step Time Lambda 24194000 483880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12938e+03 1.22720e+04 1.94566e+01 6.91999e+01 -9.13115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46384e+04 -1.51853e+04 -1.25645e+05 3.12886e+04 -9.43565e+04 Temperature Pressure (bar) Constr. rmsd 2.99291e+02 -2.75676e+01 1.92724e-04 DD step 24194499 load imb.: force 19.6% Step Time Lambda 24194500 483890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86110e+03 1.21617e+04 2.92438e+01 6.71006e+01 -9.09972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42913e+04 -1.51373e+04 -1.25307e+05 3.15173e+04 -9.37893e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 -5.27921e+01 1.94589e-04 DD step 24194999 load imb.: force 21.4% Step Time Lambda 24195000 483900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10202e+03 1.24375e+04 3.12669e+01 7.06062e+01 -9.09820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52910e+04 -1.53004e+04 -1.25932e+05 3.15057e+04 -9.44263e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 -1.31141e+01 2.03236e-04 DD step 24195499 load imb.: force 17.7% Step Time Lambda 24195500 483910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04983e+03 1.23667e+04 2.61872e+01 7.04442e+01 -9.03460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51666e+04 -1.52243e+04 -1.25224e+05 3.10767e+04 -9.41470e+04 Temperature Pressure (bar) Constr. rmsd 2.97264e+02 -2.62773e+01 1.93084e-04 DD step 24195999 load imb.: force 20.0% Step Time Lambda 24196000 483920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15780e+03 1.24645e+04 2.03778e+01 5.24097e+01 -9.05856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53529e+04 -1.53254e+04 -1.25569e+05 3.12480e+04 -9.43207e+04 Temperature Pressure (bar) Constr. rmsd 2.98903e+02 -5.10664e+01 1.91383e-04 DD step 24196499 load imb.: force 15.4% Step Time Lambda 24196500 483930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95099e+03 1.21754e+04 3.33349e+01 6.31055e+01 -9.10055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43866e+04 -1.51408e+04 -1.25310e+05 3.15580e+04 -9.37522e+04 Temperature Pressure (bar) Constr. rmsd 3.01867e+02 8.45346e+01 2.09143e-04 DD step 24196999 load imb.: force 16.1% Step Time Lambda 24197000 483940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39474e+03 1.22657e+04 3.42904e+01 5.21181e+01 -9.13309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48046e+04 -1.53894e+04 -1.25778e+05 3.14459e+04 -9.43321e+04 Temperature Pressure (bar) Constr. rmsd 3.00795e+02 3.72700e+01 2.14559e-04 DD step 24197499 load imb.: force 19.0% Step Time Lambda 24197500 483950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06385e+03 1.24286e+04 3.20361e+01 5.93018e+01 -9.07193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53619e+04 -1.53071e+04 -1.25805e+05 3.13722e+04 -9.44323e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 -1.58246e+01 1.93637e-04 DD step 24197999 load imb.: force 21.7% Step Time Lambda 24198000 483960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11991e+03 1.19711e+04 2.57945e+01 6.30271e+01 -9.10367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45580e+04 -1.51057e+04 -1.25521e+05 3.13821e+04 -9.41385e+04 Temperature Pressure (bar) Constr. rmsd 3.00185e+02 4.81669e+01 1.96814e-04 DD step 24198499 load imb.: force 19.0% Step Time Lambda 24198500 483970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01484e+03 1.21216e+04 2.10150e+01 5.46138e+01 -9.11595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42181e+04 -1.50393e+04 -1.25205e+05 3.15206e+04 -9.36842e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 8.23296e+01 1.96432e-04 DD step 24198999 load imb.: force 18.7% Step Time Lambda 24199000 483980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96581e+03 1.21264e+04 4.61835e+01 6.10429e+01 -9.08918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44431e+04 -1.50974e+04 -1.25233e+05 3.12543e+04 -9.39785e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 2.24193e+01 2.00619e-04 DD step 24199499 load imb.: force 17.0% Step Time Lambda 24199500 483990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97859e+03 1.20060e+04 2.90876e+01 4.05821e+01 -9.13531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40673e+04 -1.51092e+04 -1.25475e+05 3.15548e+04 -9.39206e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 -8.23133e+01 1.98266e-04 DD step 24199999 load imb.: force 18.7% Step Time Lambda 24200000 484000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22222e+03 1.22665e+04 3.76061e+01 6.63576e+01 -9.07648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50819e+04 -1.53361e+04 -1.25590e+05 3.16616e+04 -9.39285e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 -1.70742e+01 1.94238e-04 DD step 24200499 load imb.: force 16.8% Step Time Lambda 24200500 484010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95757e+03 1.22448e+04 1.76434e+01 6.11147e+01 -9.09586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46424e+04 -1.52000e+04 -1.25520e+05 3.16201e+04 -9.38999e+04 Temperature Pressure (bar) Constr. rmsd 3.02462e+02 -7.11194e+01 1.97518e-04 DD step 24200999 load imb.: force 18.2% Step Time Lambda 24201000 484020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15475e+03 1.24216e+04 2.41279e+01 5.77291e+01 -9.10740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49223e+04 -1.52744e+04 -1.25613e+05 3.14556e+04 -9.41570e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 4.71054e+01 1.94538e-04 DD step 24201499 load imb.: force 17.3% Step Time Lambda 24201500 484030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10721e+03 1.25429e+04 2.02128e+01 5.28706e+01 -9.11422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49241e+04 -1.53445e+04 -1.25688e+05 3.11058e+04 -9.45818e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 2.58456e+01 1.88270e-04 DD step 24201999 load imb.: force 19.2% Step Time Lambda 24202000 484040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83028e+03 1.23328e+04 2.27846e+01 6.10586e+01 -9.16845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43076e+04 -1.51812e+04 -1.25926e+05 3.08784e+04 -9.50479e+04 Temperature Pressure (bar) Constr. rmsd 2.95367e+02 -4.10258e+01 1.90419e-04 DD step 24202499 load imb.: force 20.1% Step Time Lambda 24202500 484050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24110e+03 1.22099e+04 2.07375e+01 4.39988e+01 -9.11634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53419e+04 -1.53028e+04 -1.26292e+05 3.12102e+04 -9.50821e+04 Temperature Pressure (bar) Constr. rmsd 2.98540e+02 -7.49109e+01 1.91142e-04 DD step 24202999 load imb.: force 18.2% Step Time Lambda 24203000 484060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13017e+03 1.21615e+04 2.70099e+01 5.94602e+01 -9.02976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48988e+04 -1.52750e+04 -1.25093e+05 3.15144e+04 -9.35789e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 1.91685e+01 1.90521e-04 DD step 24203499 load imb.: force 17.6% Step Time Lambda 24203500 484070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16294e+03 1.22186e+04 1.99082e+01 7.67127e+01 -9.07881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45190e+04 -1.52970e+04 -1.25126e+05 3.14890e+04 -9.36370e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 -4.67559e+01 2.05074e-04 DD step 24203999 load imb.: force 19.4% Step Time Lambda 24204000 484080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10583e+03 1.23654e+04 3.74035e+01 6.24531e+01 -9.07678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50470e+04 -1.51863e+04 -1.25430e+05 3.12799e+04 -9.41501e+04 Temperature Pressure (bar) Constr. rmsd 2.99208e+02 2.12000e+01 2.01559e-04 DD step 24204499 load imb.: force 20.9% Step Time Lambda 24204500 484090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14725e+03 1.23417e+04 3.37208e+01 5.95840e+01 -9.06264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54129e+04 -1.52931e+04 -1.25750e+05 3.15012e+04 -9.42489e+04 Temperature Pressure (bar) Constr. rmsd 3.01325e+02 -2.27667e+01 1.88109e-04 DD step 24204999 load imb.: force 18.3% Step Time Lambda 24205000 484100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24831e+03 1.24724e+04 2.83738e+01 5.20144e+01 -9.11952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53368e+04 -1.54946e+04 -1.26226e+05 3.11121e+04 -9.51136e+04 Temperature Pressure (bar) Constr. rmsd 2.97602e+02 -1.90756e+01 1.95123e-04 DD step 24205499 load imb.: force 18.9% Step Time Lambda 24205500 484110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33309e+03 1.22044e+04 2.75697e+01 4.67346e+01 -9.19007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48039e+04 -1.51784e+04 -1.26271e+05 3.08843e+04 -9.53870e+04 Temperature Pressure (bar) Constr. rmsd 2.95424e+02 8.47606e+01 1.88136e-04 DD step 24205999 load imb.: force 18.3% Step Time Lambda 24206000 484120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01608e+03 1.21455e+04 4.30536e+01 4.70224e+01 -9.10794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50101e+04 -1.52221e+04 -1.26060e+05 3.14924e+04 -9.45675e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 -4.76269e+01 2.00185e-04 DD step 24206499 load imb.: force 16.8% Step Time Lambda 24206500 484130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07242e+03 1.22858e+04 3.84234e+01 5.38982e+01 -9.10483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44922e+04 -1.51931e+04 -1.25283e+05 3.15028e+04 -9.37802e+04 Temperature Pressure (bar) Constr. rmsd 3.01339e+02 -4.99889e+01 2.04951e-04 DD step 24206999 load imb.: force 20.4% Step Time Lambda 24207000 484140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03411e+03 1.21892e+04 2.28985e+01 6.88256e+01 -9.10538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50126e+04 -1.52449e+04 -1.25996e+05 3.15970e+04 -9.43993e+04 Temperature Pressure (bar) Constr. rmsd 3.02241e+02 -6.98234e+01 1.93180e-04 DD step 24207499 load imb.: force 21.8% Step Time Lambda 24207500 484150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12716e+03 1.24205e+04 3.73139e+01 8.71220e+01 -9.10267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50794e+04 -1.53211e+04 -1.25755e+05 3.16184e+04 -9.41368e+04 Temperature Pressure (bar) Constr. rmsd 3.02445e+02 4.41254e+01 2.00324e-04 DD step 24207999 load imb.: force 20.5% Step Time Lambda 24208000 484160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06152e+03 1.21263e+04 1.65838e+01 6.97687e+01 -9.12778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44012e+04 -1.52239e+04 -1.25629e+05 3.14259e+04 -9.42029e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 1.41891e+01 1.87213e-04 DD step 24208499 load imb.: force 19.3% Step Time Lambda 24208500 484170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10744e+03 1.22423e+04 2.56194e+01 7.12016e+01 -9.07172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46337e+04 -1.51247e+04 -1.25029e+05 3.13599e+04 -9.36691e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 -1.05270e+02 1.83911e-04 DD step 24208999 load imb.: force 18.7% Step Time Lambda 24209000 484180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21411e+03 1.22018e+04 4.45357e+01 6.50980e+01 -9.13272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48938e+04 -1.52541e+04 -1.25950e+05 3.16541e+04 -9.42954e+04 Temperature Pressure (bar) Constr. rmsd 3.02787e+02 -3.01867e+00 1.86174e-04 DD step 24209499 load imb.: force 18.2% Step Time Lambda 24209500 484190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26608e+03 1.22046e+04 2.30241e+01 6.95063e+01 -9.12553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42162e+04 -1.52371e+04 -1.25145e+05 3.21010e+04 -9.30445e+04 Temperature Pressure (bar) Constr. rmsd 3.07061e+02 5.21892e+01 2.05503e-04 DD step 24209999 load imb.: force 20.5% Step Time Lambda 24210000 484200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13684e+03 1.24110e+04 2.66763e+01 8.34626e+01 -9.09680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52346e+04 -1.53119e+04 -1.25856e+05 3.11242e+04 -9.47323e+04 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 -3.24404e+01 1.93419e-04 DD step 24210499 load imb.: force 19.7% Step Time Lambda 24210500 484210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04538e+03 1.20253e+04 4.46429e+01 5.73145e+01 -9.11933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46515e+04 -1.51553e+04 -1.25827e+05 3.14632e+04 -9.43643e+04 Temperature Pressure (bar) Constr. rmsd 3.00961e+02 4.93097e+01 2.04231e-04 DD step 24210999 load imb.: force 18.8% Step Time Lambda 24211000 484220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17631e+03 1.24031e+04 3.28436e+01 6.21353e+01 -9.13302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46126e+04 -1.54107e+04 -1.25679e+05 3.15580e+04 -9.41210e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 2.19911e+01 2.09789e-04 DD step 24211499 load imb.: force 19.8% Step Time Lambda 24211500 484230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22195e+03 1.22341e+04 3.13233e+01 7.06232e+01 -9.10180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49891e+04 -1.53382e+04 -1.25787e+05 3.11238e+04 -9.46635e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 -3.54814e+01 1.93287e-04 DD step 24211999 load imb.: force 21.4% Step Time Lambda 24212000 484240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06475e+03 1.24478e+04 2.45480e+01 8.58503e+01 -9.10472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45188e+04 -1.53989e+04 -1.25342e+05 3.11479e+04 -9.41941e+04 Temperature Pressure (bar) Constr. rmsd 2.97945e+02 -9.25844e+01 1.88890e-04 DD step 24212499 load imb.: force 19.3% Step Time Lambda 24212500 484250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39537e+03 1.21728e+04 2.49476e+01 6.28218e+01 -9.13177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44485e+04 -1.53686e+04 -1.25479e+05 3.13875e+04 -9.40913e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -2.54685e+01 1.95768e-04 DD step 24212999 load imb.: force 17.5% Step Time Lambda 24213000 484260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22336e+03 1.24781e+04 3.51085e+01 5.16292e+01 -9.13914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48353e+04 -1.53018e+04 -1.25740e+05 3.16871e+04 -9.40532e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 -3.23669e+01 2.04370e-04 DD step 24213499 load imb.: force 19.5% Step Time Lambda 24213500 484270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07172e+03 1.22893e+04 1.83840e+01 4.75846e+01 -9.10066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53377e+04 -1.54289e+04 -1.26346e+05 3.14755e+04 -9.48708e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 4.71254e+01 1.89958e-04 DD step 24213999 load imb.: force 21.7% Step Time Lambda 24214000 484280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07040e+03 1.25098e+04 2.36421e+01 6.38930e+01 -9.13195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50201e+04 -1.52396e+04 -1.25911e+05 3.13058e+04 -9.46056e+04 Temperature Pressure (bar) Constr. rmsd 2.99455e+02 -3.37898e+01 1.96427e-04 DD step 24214499 load imb.: force 20.5% Step Time Lambda 24214500 484290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03870e+03 1.23232e+04 2.43168e+01 4.64005e+01 -9.09095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50150e+04 -1.52856e+04 -1.25778e+05 3.11159e+04 -9.46616e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 -1.65817e+01 1.93410e-04 DD step 24214999 load imb.: force 22.4% Step Time Lambda 24215000 484300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98543e+03 1.25215e+04 2.94458e+01 5.31745e+01 -9.09904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54902e+04 -1.53827e+04 -1.26274e+05 3.12661e+04 -9.50076e+04 Temperature Pressure (bar) Constr. rmsd 2.99076e+02 2.09303e+01 1.84674e-04 DD step 24215499 load imb.: force 21.2% Step Time Lambda 24215500 484310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13949e+03 1.23330e+04 1.56102e+01 5.25073e+01 -9.15209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52920e+04 -1.55293e+04 -1.26802e+05 3.10323e+04 -9.57693e+04 Temperature Pressure (bar) Constr. rmsd 2.96839e+02 -7.51389e+01 1.98960e-04 DD step 24215999 load imb.: force 20.5% Step Time Lambda 24216000 484320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07567e+03 1.22724e+04 4.32804e+01 4.36188e+01 -9.11050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50215e+04 -1.53795e+04 -1.26071e+05 3.12911e+04 -9.47800e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 -3.10544e+01 2.06800e-04 DD step 24216499 load imb.: force 18.9% Step Time Lambda 24216500 484330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23859e+03 1.21079e+04 5.15647e+01 7.96872e+01 -9.14939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45286e+04 -1.52937e+04 -1.25839e+05 3.14244e+04 -9.44141e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 -4.81566e+01 1.90106e-04 DD step 24216999 load imb.: force 19.9% Step Time Lambda 24217000 484340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15361e+03 1.20921e+04 4.68157e+01 5.59791e+01 -9.11258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43699e+04 -1.51336e+04 -1.25281e+05 3.15973e+04 -9.36834e+04 Temperature Pressure (bar) Constr. rmsd 3.02244e+02 8.75454e+00 1.94661e-04 DD step 24217499 load imb.: force 20.1% Step Time Lambda 24217500 484350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93563e+03 1.21600e+04 1.56399e+01 8.18630e+01 -9.07071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49552e+04 -1.53021e+04 -1.25771e+05 3.17346e+04 -9.40366e+04 Temperature Pressure (bar) Constr. rmsd 3.03557e+02 -3.55736e+00 2.09651e-04 DD step 24217999 load imb.: force 20.0% Step Time Lambda 24218000 484360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29402e+03 1.20979e+04 2.44134e+01 6.12690e+01 -9.04833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53095e+04 -1.52957e+04 -1.25611e+05 3.15961e+04 -9.40148e+04 Temperature Pressure (bar) Constr. rmsd 3.02232e+02 5.57772e+01 2.04343e-04 DD step 24218499 load imb.: force 19.5% Step Time Lambda 24218500 484370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98897e+03 1.22155e+04 2.75147e+01 5.52193e+01 -9.14251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47162e+04 -1.51770e+04 -1.26031e+05 3.15548e+04 -9.44763e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 -1.24367e+01 2.04778e-04 DD step 24218999 load imb.: force 20.9% Step Time Lambda 24219000 484380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97021e+03 1.22072e+04 2.26845e+01 6.09117e+01 -9.13476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42000e+04 -1.51107e+04 -1.25397e+05 3.16669e+04 -9.37302e+04 Temperature Pressure (bar) Constr. rmsd 3.02910e+02 -1.24689e+02 1.93796e-04 DD step 24219499 load imb.: force 23.9% Step Time Lambda 24219500 484390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13077e+03 1.21699e+04 3.11868e+01 5.00258e+01 -9.13470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45866e+04 -1.52838e+04 -1.25835e+05 3.18130e+04 -9.40225e+04 Temperature Pressure (bar) Constr. rmsd 3.04307e+02 5.82642e+01 2.09724e-04 DD step 24219999 load imb.: force 19.6% Step Time Lambda 24220000 484400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03994e+03 1.22475e+04 2.46155e+01 4.07200e+01 -9.10175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44566e+04 -1.52732e+04 -1.25395e+05 3.12934e+04 -9.41011e+04 Temperature Pressure (bar) Constr. rmsd 2.99337e+02 2.84304e+01 1.94683e-04 DD step 24220499 load imb.: force 20.1% Step Time Lambda 24220500 484410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03567e+03 1.23830e+04 3.20168e+01 3.33021e+01 -9.13421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53681e+04 -1.52747e+04 -1.26501e+05 3.10739e+04 -9.54269e+04 Temperature Pressure (bar) Constr. rmsd 2.97237e+02 -5.02485e+01 1.78911e-04 DD step 24220999 load imb.: force 19.7% Step Time Lambda 24221000 484420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14896e+03 1.23616e+04 4.69872e+01 6.46951e+01 -9.11561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52183e+04 -1.53309e+04 -1.26083e+05 3.17823e+04 -9.43008e+04 Temperature Pressure (bar) Constr. rmsd 3.04013e+02 2.38805e+01 2.03398e-04 DD step 24221499 load imb.: force 17.3% Step Time Lambda 24221500 484430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99273e+03 1.25518e+04 4.33324e+01 4.77105e+01 -9.11686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51926e+04 -1.53401e+04 -1.26066e+05 3.14970e+04 -9.45688e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 1.14657e+01 2.05578e-04 DD step 24221999 load imb.: force 19.6% Step Time Lambda 24222000 484440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03448e+03 1.22164e+04 3.37745e+01 6.45675e+01 -9.09810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47442e+04 -1.53295e+04 -1.25705e+05 3.15824e+04 -9.41230e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 -4.96807e+01 2.01730e-04 DD step 24222499 load imb.: force 21.8% Step Time Lambda 24222500 484450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07089e+03 1.24747e+04 3.64314e+01 5.08137e+01 -9.07451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51555e+04 -1.52562e+04 -1.25524e+05 3.18211e+04 -9.37029e+04 Temperature Pressure (bar) Constr. rmsd 3.04384e+02 7.81752e+01 1.98023e-04 DD step 24222999 load imb.: force 19.7% Step Time Lambda 24223000 484460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02482e+03 1.22696e+04 3.01524e+01 5.83950e+01 -9.11746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47809e+04 -1.53932e+04 -1.25966e+05 3.12497e+04 -9.47160e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 -1.31758e+01 1.92595e-04 DD step 24223499 load imb.: force 21.0% Step Time Lambda 24223500 484470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05965e+03 1.22159e+04 3.52866e+01 4.31089e+01 -9.03656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47579e+04 -1.52628e+04 -1.25032e+05 3.12267e+04 -9.38057e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 1.39487e-01 1.94174e-04 DD step 24223999 load imb.: force 17.9% Step Time Lambda 24224000 484480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03215e+03 1.24618e+04 1.94790e+01 5.34243e+01 -9.04660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50709e+04 -1.53352e+04 -1.25305e+05 3.13971e+04 -9.39082e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 1.13000e+02 2.12115e-04 DD step 24224499 load imb.: force 19.9% Step Time Lambda 24224500 484490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14064e+03 1.21689e+04 1.91771e+01 6.23817e+01 -9.15194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44147e+04 -1.51546e+04 -1.25698e+05 3.13419e+04 -9.43557e+04 Temperature Pressure (bar) Constr. rmsd 2.99800e+02 9.29898e+00 1.90666e-04 DD step 24224999 load imb.: force 20.8% Step Time Lambda 24225000 484500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91783e+03 1.21549e+04 4.07846e+01 4.82273e+01 -9.12488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47825e+04 -1.51764e+04 -1.26046e+05 3.14960e+04 -9.45500e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 -8.76226e+01 2.01988e-04 DD step 24225499 load imb.: force 22.4% Step Time Lambda 24225500 484510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98153e+03 1.21059e+04 4.53081e+01 5.53683e+01 -9.13290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43134e+04 -1.51574e+04 -1.25612e+05 3.17240e+04 -9.38878e+04 Temperature Pressure (bar) Constr. rmsd 3.03455e+02 4.22918e+01 1.90383e-04 DD step 24225999 load imb.: force 17.7% Step Time Lambda 24226000 484520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06627e+03 1.22178e+04 2.84876e+01 4.51756e+01 -9.13010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47017e+04 -1.51188e+04 -1.25764e+05 3.13045e+04 -9.44592e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 2.53253e+01 1.98135e-04 DD step 24226499 load imb.: force 20.0% Step Time Lambda 24226500 484530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94851e+03 1.22871e+04 3.31176e+01 4.58721e+01 -9.11260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53949e+04 -1.51911e+04 -1.26397e+05 3.16959e+04 -9.47015e+04 Temperature Pressure (bar) Constr. rmsd 3.03187e+02 -2.76697e+00 2.02264e-04 DD step 24226999 load imb.: force 18.9% Step Time Lambda 24227000 484540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05366e+03 1.21200e+04 2.34468e+01 4.18903e+01 -9.09397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44832e+04 -1.50697e+04 -1.25254e+05 3.12754e+04 -9.39782e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 7.27857e+01 1.91696e-04 DD step 24227499 load imb.: force 22.8% Step Time Lambda 24227500 484550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89630e+03 1.22221e+04 3.13414e+01 1.01339e+02 -9.06118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51028e+04 -1.52181e+04 -1.25682e+05 3.17865e+04 -9.38950e+04 Temperature Pressure (bar) Constr. rmsd 3.04054e+02 7.74576e-01 1.98111e-04 DD step 24227999 load imb.: force 19.3% Step Time Lambda 24228000 484560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92750e+03 1.23375e+04 2.31207e+01 7.58971e+01 -9.09488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48448e+04 -1.52475e+04 -1.25677e+05 3.16803e+04 -9.39968e+04 Temperature Pressure (bar) Constr. rmsd 3.03037e+02 -3.30863e+01 1.98403e-04 DD step 24228499 load imb.: force 16.2% Step Time Lambda 24228500 484570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05813e+03 1.21458e+04 2.33758e+01 3.94700e+01 -9.12172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44471e+04 -1.51477e+04 -1.25545e+05 3.15844e+04 -9.39609e+04 Temperature Pressure (bar) Constr. rmsd 3.02120e+02 -8.36697e+00 2.00752e-04 DD step 24228999 load imb.: force 22.1% Step Time Lambda 24229000 484580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06761e+03 1.20777e+04 3.03033e+01 6.84127e+01 -9.14704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43961e+04 -1.51750e+04 -1.25797e+05 3.11500e+04 -9.46475e+04 Temperature Pressure (bar) Constr. rmsd 2.97965e+02 -3.39497e+01 1.92120e-04 DD step 24229499 load imb.: force 23.6% Step Time Lambda 24229500 484590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18346e+03 1.22801e+04 2.46821e+01 6.03275e+01 -9.15601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46037e+04 -1.53209e+04 -1.25936e+05 3.13556e+04 -9.45805e+04 Temperature Pressure (bar) Constr. rmsd 2.99932e+02 6.61352e+00 1.88764e-04 DD step 24229999 load imb.: force 19.8% Step Time Lambda 24230000 484600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98571e+03 1.22052e+04 3.16673e+01 7.38577e+01 -9.15766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45513e+04 -1.53326e+04 -1.26164e+05 3.13132e+04 -9.48509e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 -7.11494e-01 1.91572e-04 DD step 24230499 load imb.: force 18.4% Step Time Lambda 24230500 484610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90163e+03 1.23353e+04 1.68885e+01 8.32936e+01 -9.07741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53539e+04 -1.52168e+04 -1.26008e+05 3.10924e+04 -9.49153e+04 Temperature Pressure (bar) Constr. rmsd 2.97414e+02 7.81962e+01 1.94074e-04 DD step 24230999 load imb.: force 19.2% Step Time Lambda 24231000 484620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17645e+03 1.22038e+04 1.87321e+01 6.23762e+01 -9.14485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47643e+04 -1.52739e+04 -1.26025e+05 3.14381e+04 -9.45871e+04 Temperature Pressure (bar) Constr. rmsd 3.00721e+02 -3.92873e+01 1.92150e-04 DD step 24231499 load imb.: force 20.0% Step Time Lambda 24231500 484630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18846e+03 1.22412e+04 1.91335e+01 6.74155e+01 -9.05928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52427e+04 -1.53708e+04 -1.25690e+05 3.15348e+04 -9.41552e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 6.01566e+01 1.87994e-04 DD step 24231999 load imb.: force 19.6% Step Time Lambda 24232000 484640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09741e+03 1.21365e+04 2.75335e+01 4.79474e+01 -9.15747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45385e+04 -1.52807e+04 -1.26085e+05 3.15310e+04 -9.45536e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 -1.23409e+01 2.02655e-04 DD step 24232499 load imb.: force 19.2% Step Time Lambda 24232500 484650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93818e+03 1.21034e+04 2.32101e+01 6.20826e+01 -9.04475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47233e+04 -1.51948e+04 -1.25239e+05 3.10974e+04 -9.41414e+04 Temperature Pressure (bar) Constr. rmsd 2.97461e+02 -5.28969e+00 1.95513e-04 DD step 24232999 load imb.: force 25.6% Step Time Lambda 24233000 484660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10642e+03 1.21187e+04 3.01612e+01 6.29151e+01 -9.10368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44316e+04 -1.52318e+04 -1.25382e+05 3.08300e+04 -9.45520e+04 Temperature Pressure (bar) Constr. rmsd 2.94904e+02 1.74569e+01 1.85154e-04 DD step 24233499 load imb.: force 17.4% Step Time Lambda 24233500 484670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07265e+03 1.24441e+04 3.33378e+01 5.32749e+01 -9.11314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52605e+04 -1.53382e+04 -1.26127e+05 3.11753e+04 -9.49514e+04 Temperature Pressure (bar) Constr. rmsd 2.98207e+02 9.38057e+00 1.92683e-04 DD step 24233999 load imb.: force 21.7% Step Time Lambda 24234000 484680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91785e+03 1.22217e+04 2.92948e+01 6.48830e+01 -9.10647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41263e+04 -1.52399e+04 -1.25197e+05 3.12333e+04 -9.39638e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 2.82820e+01 1.92119e-04 DD step 24234499 load imb.: force 21.5% Step Time Lambda 24234500 484690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15993e+03 1.21422e+04 2.47906e+01 7.05796e+01 -9.13264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43925e+04 -1.53361e+04 -1.25658e+05 3.10772e+04 -9.45803e+04 Temperature Pressure (bar) Constr. rmsd 2.97269e+02 -4.41311e+00 1.92604e-04 DD step 24234999 load imb.: force 22.1% Step Time Lambda 24235000 484700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92078e+03 1.23351e+04 2.90458e+01 6.65888e+01 -9.11096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49762e+04 -1.51757e+04 -1.25910e+05 3.15792e+04 -9.43308e+04 Temperature Pressure (bar) Constr. rmsd 3.02070e+02 -8.21464e+00 2.05341e-04 DD step 24235499 load imb.: force 19.6% Step Time Lambda 24235500 484710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32339e+03 1.23313e+04 4.58902e+01 6.84597e+01 -9.14546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53806e+04 -1.53865e+04 -1.26453e+05 3.15647e+04 -9.48880e+04 Temperature Pressure (bar) Constr. rmsd 3.01932e+02 4.06973e+01 2.01705e-04 DD step 24235999 load imb.: force 17.6% Step Time Lambda 24236000 484720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09627e+03 1.22349e+04 2.90204e+01 6.54975e+01 -9.12197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52956e+04 -1.53383e+04 -1.26428e+05 3.19651e+04 -9.44629e+04 Temperature Pressure (bar) Constr. rmsd 3.05762e+02 -9.06540e+01 1.94126e-04 DD step 24236499 load imb.: force 18.3% Step Time Lambda 24236500 484730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01896e+03 1.22869e+04 3.57971e+01 6.84614e+01 -9.10438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50008e+04 -1.52311e+04 -1.25866e+05 3.13948e+04 -9.44708e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 2.81004e+01 1.86798e-04 DD step 24236999 load imb.: force 21.8% Step Time Lambda 24237000 484740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18118e+03 1.22282e+04 4.07607e+01 6.44977e+01 -9.09356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44951e+04 -1.52452e+04 -1.25161e+05 3.11048e+04 -9.40565e+04 Temperature Pressure (bar) Constr. rmsd 2.97532e+02 -3.40033e+01 1.91246e-04 DD step 24237499 load imb.: force 20.6% Step Time Lambda 24237500 484750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90515e+03 1.22276e+04 3.11623e+01 5.11460e+01 -9.09125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44242e+04 -1.50900e+04 -1.25212e+05 3.11208e+04 -9.40909e+04 Temperature Pressure (bar) Constr. rmsd 2.97686e+02 -7.32289e+01 1.88717e-04 DD step 24237999 load imb.: force 20.0% Step Time Lambda 24238000 484760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10533e+03 1.22446e+04 2.61691e+01 6.86063e+01 -9.10060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.52443e+04 -1.25585e+05 3.16797e+04 -9.39054e+04 Temperature Pressure (bar) Constr. rmsd 3.03032e+02 1.59518e+01 1.90843e-04 DD step 24238499 load imb.: force 20.2% Step Time Lambda 24238500 484770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13909e+03 1.21587e+04 3.38384e+01 4.89779e+01 -9.10364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47906e+04 -1.53868e+04 -1.25833e+05 3.15167e+04 -9.43165e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 -1.48962e+00 1.96279e-04 DD step 24238999 load imb.: force 16.9% Step Time Lambda 24239000 484780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06112e+03 1.24081e+04 3.16340e+01 5.33203e+01 -9.12622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43896e+04 -1.53199e+04 -1.25418e+05 3.20854e+04 -9.33322e+04 Temperature Pressure (bar) Constr. rmsd 3.06912e+02 -2.52641e+01 1.97599e-04 DD step 24239499 load imb.: force 21.9% Step Time Lambda 24239500 484790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87055e+03 1.20508e+04 4.31188e+01 8.41537e+01 -9.09702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40971e+04 -1.49851e+04 -1.25004e+05 3.11586e+04 -9.38452e+04 Temperature Pressure (bar) Constr. rmsd 2.98047e+02 -4.37458e+01 1.84478e-04 DD step 24239999 load imb.: force 17.2% Step Time Lambda 24240000 484800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09641e+03 1.21902e+04 2.82669e+01 5.69067e+01 -9.12430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43279e+04 -1.51662e+04 -1.25365e+05 3.14396e+04 -9.39256e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 -1.02002e+02 1.95145e-04 DD step 24240499 load imb.: force 17.5% Step Time Lambda 24240500 484810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11133e+03 1.23068e+04 4.15569e+01 5.22465e+01 -9.13305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48414e+04 -1.53486e+04 -1.26009e+05 3.12697e+04 -9.47389e+04 Temperature Pressure (bar) Constr. rmsd 2.99110e+02 -1.45201e+01 2.00807e-04 DD step 24240999 load imb.: force 18.7% Step Time Lambda 24241000 484820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08471e+03 1.23867e+04 3.05791e+01 5.86333e+01 -9.15751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47353e+04 -1.51899e+04 -1.25940e+05 3.20243e+04 -9.39155e+04 Temperature Pressure (bar) Constr. rmsd 3.06328e+02 7.46326e+01 2.07428e-04 DD step 24241499 load imb.: force 20.7% Step Time Lambda 24241500 484830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98780e+03 1.21756e+04 3.11179e+01 6.13784e+01 -9.12598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44268e+04 -1.53035e+04 -1.25734e+05 3.10704e+04 -9.46638e+04 Temperature Pressure (bar) Constr. rmsd 2.97203e+02 6.04878e+01 1.99232e-04 DD step 24241999 load imb.: force 19.7% Step Time Lambda 24242000 484840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21728e+03 1.22144e+04 3.89437e+01 7.33311e+01 -9.13033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51979e+04 -1.51925e+04 -1.26150e+05 3.14707e+04 -9.46791e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 -4.05509e+01 1.92901e-04 DD step 24242499 load imb.: force 20.4% Step Time Lambda 24242500 484850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98378e+03 1.21150e+04 2.91132e+01 5.10594e+01 -9.08132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50467e+04 -1.50903e+04 -1.25771e+05 3.14843e+04 -9.42869e+04 Temperature Pressure (bar) Constr. rmsd 3.01163e+02 1.47804e+01 2.00472e-04 DD step 24242999 load imb.: force 18.8% Step Time Lambda 24243000 484860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06139e+03 1.21683e+04 3.03250e+01 7.81566e+01 -9.12056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48211e+04 -1.51642e+04 -1.25853e+05 3.14259e+04 -9.44269e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 9.87729e+01 2.02877e-04 DD step 24243499 load imb.: force 16.9% Step Time Lambda 24243500 484870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07144e+03 1.22822e+04 3.73973e+01 7.19992e+01 -9.11945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42810e+04 -1.52614e+04 -1.25274e+05 3.13170e+04 -9.39569e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 -5.16799e+01 1.99097e-04 DD step 24243999 load imb.: force 19.4% Step Time Lambda 24244000 484880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95969e+03 1.21900e+04 2.15415e+01 6.08341e+01 -9.14430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43734e+04 -1.51869e+04 -1.25771e+05 3.16856e+04 -9.40857e+04 Temperature Pressure (bar) Constr. rmsd 3.03088e+02 -1.12029e+02 2.02270e-04 DD step 24244499 load imb.: force 22.7% Step Time Lambda 24244500 484890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14998e+03 1.23140e+04 2.54585e+01 7.53613e+01 -9.17213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47309e+04 -1.53962e+04 -1.26284e+05 3.14308e+04 -9.48528e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 -6.73445e+01 1.99210e-04 DD step 24244999 load imb.: force 19.3% Step Time Lambda 24245000 484900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09770e+03 1.20779e+04 2.40673e+01 6.93450e+01 -9.11629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50109e+04 -1.50961e+04 -1.26001e+05 3.11645e+04 -9.48364e+04 Temperature Pressure (bar) Constr. rmsd 2.98104e+02 7.24400e+01 1.80877e-04 DD step 24245499 load imb.: force 16.3% Step Time Lambda 24245500 484910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08760e+03 1.25018e+04 3.59567e+01 5.52482e+01 -9.13314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55300e+04 -1.53895e+04 -1.26570e+05 3.10545e+04 -9.55157e+04 Temperature Pressure (bar) Constr. rmsd 2.97052e+02 -7.13596e+01 1.93997e-04 DD step 24245999 load imb.: force 20.5% Step Time Lambda 24246000 484920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03163e+03 1.21827e+04 3.40000e+01 7.45502e+01 -9.10138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41349e+04 -1.52431e+04 -1.25069e+05 3.09738e+04 -9.40952e+04 Temperature Pressure (bar) Constr. rmsd 2.96280e+02 -2.17266e+02 1.82981e-04 DD step 24246499 load imb.: force 19.3% Step Time Lambda 24246500 484930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04213e+03 1.21019e+04 2.19150e+01 5.35646e+01 -9.17025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41482e+04 -1.51658e+04 -1.25797e+05 3.14440e+04 -9.43529e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 2.34197e+01 1.93650e-04 DD step 24246999 load imb.: force 18.0% Step Time Lambda 24247000 484940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43999e+03 1.22615e+04 1.42722e+01 6.32168e+01 -9.16187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51052e+04 -1.53614e+04 -1.26306e+05 3.14248e+04 -9.48816e+04 Temperature Pressure (bar) Constr. rmsd 3.00593e+02 -6.96819e+00 2.11837e-04 DD step 24247499 load imb.: force 20.7% Step Time Lambda 24247500 484950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04532e+03 1.22040e+04 3.10060e+01 5.77039e+01 -9.11622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51217e+04 -1.52353e+04 -1.26181e+05 3.12056e+04 -9.49757e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 5.72809e+01 1.96425e-04 DD step 24247999 load imb.: force 17.8% Step Time Lambda 24248000 484960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20112e+03 1.21667e+04 3.12300e+01 4.60582e+01 -9.17456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47254e+04 -1.52235e+04 -1.26249e+05 3.15202e+04 -9.47292e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 -3.52645e+01 1.87659e-04 DD step 24248499 load imb.: force 20.7% Step Time Lambda 24248500 484970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39548e+03 1.21359e+04 4.25202e+01 6.59195e+01 -9.08109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54621e+04 -1.53515e+04 -1.25985e+05 3.16004e+04 -9.43843e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 -1.58025e+01 2.16520e-04 DD step 24248999 load imb.: force 21.6% Step Time Lambda 24249000 484980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12184e+03 1.19745e+04 3.92518e+01 6.90764e+01 -9.14858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44046e+04 -1.52106e+04 -1.25896e+05 3.10186e+04 -9.48778e+04 Temperature Pressure (bar) Constr. rmsd 2.96708e+02 1.82323e+01 1.91516e-04 DD step 24249499 load imb.: force 27.4% Step Time Lambda 24249500 484990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13220e+03 1.20954e+04 1.96185e+01 9.03252e+01 -9.07939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49930e+04 -1.53397e+04 -1.25789e+05 3.13587e+04 -9.44303e+04 Temperature Pressure (bar) Constr. rmsd 2.99961e+02 -1.04729e+02 1.79162e-04 DD step 24249999 load imb.: force 18.9% Step Time Lambda 24250000 485000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03168e+03 1.19626e+04 3.75623e+01 5.95451e+01 -9.14377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40251e+04 -1.50759e+04 -1.25447e+05 3.15688e+04 -9.38786e+04 Temperature Pressure (bar) Constr. rmsd 3.01971e+02 -2.31339e+01 1.94314e-04 DD step 24250499 load imb.: force 17.8% Step Time Lambda 24250500 485010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11087e+03 1.20842e+04 4.37365e+01 7.19866e+01 -9.16702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43672e+04 -1.51584e+04 -1.25885e+05 3.17118e+04 -9.41732e+04 Temperature Pressure (bar) Constr. rmsd 3.03339e+02 6.22076e+01 2.07958e-04 DD step 24250999 load imb.: force 20.2% Step Time Lambda 24251000 485020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07729e+03 1.22858e+04 2.47024e+01 6.36286e+01 -9.12432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51263e+04 -1.52505e+04 -1.26169e+05 3.14606e+04 -9.47080e+04 Temperature Pressure (bar) Constr. rmsd 3.00936e+02 -1.49078e+02 1.97279e-04 DD step 24251499 load imb.: force 20.2% Step Time Lambda 24251500 485030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24912e+03 1.21595e+04 2.84413e+01 6.21039e+01 -9.12849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49645e+04 -1.51306e+04 -1.25881e+05 3.10154e+04 -9.48655e+04 Temperature Pressure (bar) Constr. rmsd 2.96677e+02 8.80967e+01 1.97657e-04 DD step 24251999 load imb.: force 19.6% Step Time Lambda 24252000 485040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95322e+03 1.23578e+04 4.04289e+01 6.79676e+01 -9.11828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50190e+04 -1.52562e+04 -1.26038e+05 3.13852e+04 -9.46532e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 6.37635e+01 1.85111e-04 DD step 24252499 load imb.: force 20.2% Step Time Lambda 24252500 485050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04008e+03 1.19124e+04 3.34398e+01 7.39011e+01 -9.12369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44080e+04 -1.49287e+04 -1.25514e+05 3.11463e+04 -9.43675e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 -3.02687e+00 1.93993e-04 DD step 24252999 load imb.: force 19.1% Step Time Lambda 24253000 485060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00026e+03 1.21849e+04 3.11701e+01 4.70229e+01 -9.14285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42652e+04 -1.52348e+04 -1.25665e+05 3.07753e+04 -9.48898e+04 Temperature Pressure (bar) Constr. rmsd 2.94381e+02 -9.10191e+01 1.78596e-04 DD step 24253499 load imb.: force 22.3% Step Time Lambda 24253500 485070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26348e+03 1.20881e+04 4.71014e+01 6.83284e+01 -9.10438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49998e+04 -1.52047e+04 -1.25781e+05 3.18424e+04 -9.39389e+04 Temperature Pressure (bar) Constr. rmsd 3.04589e+02 7.11371e+01 1.96944e-04 DD step 24253999 load imb.: force 20.3% Step Time Lambda 24254000 485080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08528e+03 1.19732e+04 1.54236e+01 6.86998e+01 -9.14141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46646e+04 -1.52695e+04 -1.26206e+05 3.11197e+04 -9.50860e+04 Temperature Pressure (bar) Constr. rmsd 2.97675e+02 5.99085e+01 1.99830e-04 DD step 24254499 load imb.: force 19.1% Step Time Lambda 24254500 485090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20202e+03 1.22112e+04 4.26229e+01 5.56860e+01 -9.11165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51691e+04 -1.54128e+04 -1.26187e+05 3.14521e+04 -9.47348e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 -1.46048e+01 1.92643e-04 DD step 24254999 load imb.: force 19.4% Step Time Lambda 24255000 485100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13802e+03 1.20084e+04 2.08534e+01 5.02354e+01 -9.13087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44011e+04 -1.51757e+04 -1.25668e+05 3.09794e+04 -9.46886e+04 Temperature Pressure (bar) Constr. rmsd 2.96333e+02 -2.80988e+00 1.96254e-04 DD step 24255499 load imb.: force 22.2% Step Time Lambda 24255500 485110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08543e+03 1.22189e+04 3.75644e+01 5.18140e+01 -9.09372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51859e+04 -1.53057e+04 -1.26035e+05 3.13614e+04 -9.46737e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 -8.92480e+00 1.93650e-04 DD step 24255999 load imb.: force 18.9% Step Time Lambda 24256000 485120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03236e+03 1.22224e+04 1.91729e+01 5.16017e+01 -9.16261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49152e+04 -1.52526e+04 -1.26468e+05 3.12766e+04 -9.51917e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -5.99414e+01 1.79893e-04 DD step 24256499 load imb.: force 19.8% Step Time Lambda 24256500 485130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02473e+03 1.21095e+04 2.65317e+01 7.45117e+01 -9.10491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47746e+04 -1.52000e+04 -1.25788e+05 3.09153e+04 -9.48732e+04 Temperature Pressure (bar) Constr. rmsd 2.95720e+02 3.22346e+00 1.82698e-04 DD step 24256999 load imb.: force 19.6% Step Time Lambda 24257000 485140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12397e+03 1.22415e+04 5.82551e+01 8.70193e+01 -9.13648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46409e+04 -1.52898e+04 -1.25785e+05 3.17256e+04 -9.40591e+04 Temperature Pressure (bar) Constr. rmsd 3.03471e+02 -6.88248e+01 1.97997e-04 DD step 24257499 load imb.: force 18.9% Step Time Lambda 24257500 485150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26210e+03 1.23987e+04 2.24624e+01 8.50247e+01 -9.17334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46876e+04 -1.52537e+04 -1.25906e+05 3.14836e+04 -9.44229e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 -5.12844e+01 1.92240e-04 DD step 24257999 load imb.: force 18.8% Step Time Lambda 24258000 485160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93805e+03 1.22178e+04 3.28561e+01 6.24619e+01 -9.08202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50585e+04 -1.51964e+04 -1.25824e+05 3.12712e+04 -9.45527e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 -5.29077e+01 1.95799e-04 DD step 24258499 load imb.: force 18.3% Step Time Lambda 24258500 485170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22379e+03 1.24711e+04 2.93346e+01 6.80199e+01 -9.10137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49126e+04 -1.53352e+04 -1.25469e+05 3.14083e+04 -9.40609e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 -3.91054e+01 1.84838e-04 DD step 24258999 load imb.: force 20.9% Step Time Lambda 24259000 485180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17648e+03 1.21952e+04 3.17526e+01 3.90507e+01 -9.11809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47075e+04 -1.52706e+04 -1.25717e+05 3.16676e+04 -9.40490e+04 Temperature Pressure (bar) Constr. rmsd 3.02916e+02 1.79241e+01 1.96990e-04 DD step 24259499 load imb.: force 19.1% Step Time Lambda 24259500 485190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97358e+03 1.19633e+04 3.08246e+01 5.70186e+01 -9.12427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42616e+04 -1.50262e+04 -1.25506e+05 3.14845e+04 -9.40212e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 -4.12334e+00 1.93759e-04 DD step 24259999 load imb.: force 20.5% Step Time Lambda 24260000 485200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18204e+03 1.21867e+04 2.08073e+01 6.78451e+01 -9.10555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50579e+04 -1.53622e+04 -1.26018e+05 3.15822e+04 -9.44361e+04 Temperature Pressure (bar) Constr. rmsd 3.02099e+02 -9.65490e+00 1.92757e-04 DD step 24260499 load imb.: force 22.4% Step Time Lambda 24260500 485210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00508e+03 1.22748e+04 2.92970e+01 4.73954e+01 -9.14332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49016e+04 -1.52951e+04 -1.26273e+05 3.15134e+04 -9.47599e+04 Temperature Pressure (bar) Constr. rmsd 3.01441e+02 -1.13907e+02 1.94003e-04 DD step 24260999 load imb.: force 18.5% Step Time Lambda 24261000 485220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07997e+03 1.24085e+04 2.32795e+01 6.23193e+01 -9.09434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50635e+04 -1.52085e+04 -1.25641e+05 3.17440e+04 -9.38973e+04 Temperature Pressure (bar) Constr. rmsd 3.03647e+02 2.31544e+01 1.97835e-04 DD step 24261499 load imb.: force 20.3% Step Time Lambda 24261500 485230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23863e+03 1.22027e+04 3.37480e+01 4.97199e+01 -9.10420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49044e+04 -1.52721e+04 -1.25694e+05 3.14998e+04 -9.41939e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 -1.87762e+01 2.02286e-04 DD step 24261999 load imb.: force 19.7% Step Time Lambda 24262000 485240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12366e+03 1.23615e+04 2.72218e+01 5.27701e+01 -9.14059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51124e+04 -1.52872e+04 -1.26240e+05 3.11630e+04 -9.50774e+04 Temperature Pressure (bar) Constr. rmsd 2.98089e+02 -1.02785e+02 1.94018e-04 DD step 24262499 load imb.: force 19.9% Step Time Lambda 24262500 485250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91255e+03 1.23037e+04 1.59517e+01 6.74873e+01 -9.13825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45950e+04 -1.52074e+04 -1.25885e+05 3.10626e+04 -9.48226e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 7.54486e+01 1.93586e-04 DD step 24262999 load imb.: force 18.9% Step Time Lambda 24263000 485260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01548e+03 1.23050e+04 2.93416e+01 7.51013e+01 -9.13715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47212e+04 -1.52276e+04 -1.25895e+05 3.07704e+04 -9.51249e+04 Temperature Pressure (bar) Constr. rmsd 2.94334e+02 -7.40825e+01 1.87556e-04 DD step 24263499 load imb.: force 17.9% Step Time Lambda 24263500 485270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28757e+03 1.22270e+04 2.26471e+01 7.94272e+01 -9.11409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46954e+04 -1.52832e+04 -1.25503e+05 3.16362e+04 -9.38667e+04 Temperature Pressure (bar) Constr. rmsd 3.02616e+02 -5.50918e+01 1.94180e-04 DD step 24263999 load imb.: force 19.9% Step Time Lambda 24264000 485280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25542e+03 1.22889e+04 4.03188e+01 6.96743e+01 -9.11652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53929e+04 -1.53367e+04 -1.26240e+05 3.17850e+04 -9.44554e+04 Temperature Pressure (bar) Constr. rmsd 3.04039e+02 1.62733e+01 2.01704e-04 DD step 24264499 load imb.: force 20.7% Step Time Lambda 24264500 485290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07610e+03 1.21200e+04 2.28500e+01 5.78838e+01 -9.13766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44891e+04 -1.50697e+04 -1.25659e+05 3.11236e+04 -9.45349e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 -9.02155e+01 1.87022e-04 DD step 24264999 load imb.: force 21.6% Step Time Lambda 24265000 485300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09502e+03 1.24737e+04 1.78838e+01 6.99734e+01 -9.06863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46938e+04 -1.52926e+04 -1.25016e+05 3.11670e+04 -9.38492e+04 Temperature Pressure (bar) Constr. rmsd 2.98127e+02 5.03446e+00 1.85940e-04 DD step 24265499 load imb.: force 20.5% Step Time Lambda 24265500 485310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10562e+03 1.22888e+04 2.26773e+01 8.36301e+01 -9.06387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52216e+04 -1.53845e+04 -1.25744e+05 3.15535e+04 -9.41907e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 9.37866e+01 1.94391e-04 DD step 24265999 load imb.: force 17.2% Step Time Lambda 24266000 485320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03108e+03 1.22816e+04 3.89064e+01 6.40531e+01 -9.13928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50560e+04 -1.52784e+04 -1.26311e+05 3.13952e+04 -9.49162e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 4.84648e+01 1.92277e-04 DD step 24266499 load imb.: force 18.6% Step Time Lambda 24266500 485330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95505e+03 1.22124e+04 2.86435e+01 6.88699e+01 -9.15245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46509e+04 -1.52298e+04 -1.26140e+05 3.10570e+04 -9.50832e+04 Temperature Pressure (bar) Constr. rmsd 2.97075e+02 7.97349e-01 1.99984e-04 DD step 24266999 load imb.: force 18.4% Step Time Lambda 24267000 485340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08359e+03 1.23315e+04 4.03390e+01 5.21217e+01 -9.09671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49563e+04 -1.53518e+04 -1.25768e+05 3.16475e+04 -9.41201e+04 Temperature Pressure (bar) Constr. rmsd 3.02724e+02 4.12284e+01 2.01300e-04 DD step 24267499 load imb.: force 21.9% Step Time Lambda 24267500 485350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18392e+03 1.20351e+04 2.79384e+01 6.36702e+01 -9.08072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45766e+04 -1.51914e+04 -1.25265e+05 3.16059e+04 -9.36587e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 1.56131e+02 1.96661e-04 DD step 24267999 load imb.: force 18.8% Step Time Lambda 24268000 485360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05265e+03 1.20480e+04 3.28700e+01 5.92190e+01 -9.11581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43535e+04 -1.51708e+04 -1.25490e+05 3.12105e+04 -9.42791e+04 Temperature Pressure (bar) Constr. rmsd 2.98543e+02 5.45361e+01 1.96290e-04 DD step 24268499 load imb.: force 17.8% Step Time Lambda 24268500 485370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11946e+03 1.21831e+04 3.86337e+01 6.69842e+01 -9.11306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47551e+04 -1.52954e+04 -1.25773e+05 3.11614e+04 -9.46116e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 -1.02150e+01 1.94279e-04 DD step 24268999 load imb.: force 20.0% Step Time Lambda 24269000 485380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11154e+03 1.21854e+04 2.46845e+01 7.65791e+01 -9.11217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46716e+04 -1.51881e+04 -1.25583e+05 3.16630e+04 -9.39202e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 -3.80165e+01 2.07559e-04 DD step 24269499 load imb.: force 18.4% Step Time Lambda 24269500 485390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31436e+03 1.23431e+04 3.19711e+01 5.79272e+01 -9.11691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48039e+04 -1.52801e+04 -1.25506e+05 3.14330e+04 -9.40728e+04 Temperature Pressure (bar) Constr. rmsd 3.00672e+02 8.77158e+00 2.01700e-04 DD step 24269999 load imb.: force 21.2% Step Time Lambda 24270000 485400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03913e+03 1.22518e+04 2.96279e+01 6.50165e+01 -9.14138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50588e+04 -1.51771e+04 -1.26264e+05 3.13013e+04 -9.49628e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 2.78861e+01 1.96919e-04 DD step 24270499 load imb.: force 21.7% Step Time Lambda 24270500 485410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25255e+03 1.24689e+04 3.78707e+01 4.63419e+01 -9.09929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49760e+04 -1.52107e+04 -1.25374e+05 3.08452e+04 -9.45288e+04 Temperature Pressure (bar) Constr. rmsd 2.95049e+02 -8.06607e+00 1.89393e-04 DD step 24270999 load imb.: force 20.3% Step Time Lambda 24271000 485420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06209e+03 1.22588e+04 3.64096e+01 4.94864e+01 -9.12095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48549e+04 -1.53058e+04 -1.25963e+05 3.14792e+04 -9.44841e+04 Temperature Pressure (bar) Constr. rmsd 3.01114e+02 3.45840e+01 2.02005e-04 DD step 24271499 load imb.: force 20.4% Step Time Lambda 24271500 485430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18498e+03 1.22066e+04 3.39152e+01 8.79631e+01 -9.13214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41857e+04 -1.52297e+04 -1.25223e+05 3.15900e+04 -9.36333e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 6.37385e+01 1.97513e-04 DD step 24271999 load imb.: force 19.5% Step Time Lambda 24272000 485440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14607e+03 1.23885e+04 5.26769e+01 4.82522e+01 -9.12358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54146e+04 -1.54266e+04 -1.26441e+05 3.14323e+04 -9.50091e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 -1.31229e+00 1.94405e-04 DD step 24272499 load imb.: force 19.9% Step Time Lambda 24272500 485450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13835e+03 1.22832e+04 4.31191e+01 4.65362e+01 -9.08979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55591e+04 -1.52692e+04 -1.26215e+05 3.13598e+04 -9.48552e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 7.09735e+01 2.14088e-04 DD step 24272999 load imb.: force 19.8% Step Time Lambda 24273000 485460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07451e+03 1.21650e+04 3.57057e+01 5.71146e+01 -9.07793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47862e+04 -1.52188e+04 -1.25452e+05 3.17432e+04 -9.37088e+04 Temperature Pressure (bar) Constr. rmsd 3.03639e+02 7.15797e+01 1.95858e-04 DD step 24273499 load imb.: force 19.9% Step Time Lambda 24273500 485470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07271e+03 1.23591e+04 3.10441e+01 5.12167e+01 -9.04684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47891e+04 -1.53080e+04 -1.25051e+05 3.13547e+04 -9.36967e+04 Temperature Pressure (bar) Constr. rmsd 2.99923e+02 1.16963e+02 1.90104e-04 DD step 24273999 load imb.: force 16.7% Step Time Lambda 24274000 485480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16707e+03 1.22026e+04 3.33440e+01 4.66999e+01 -9.11543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46546e+04 -1.52295e+04 -1.25589e+05 3.16362e+04 -9.39525e+04 Temperature Pressure (bar) Constr. rmsd 3.02616e+02 -4.36864e+01 2.00241e-04 DD step 24274499 load imb.: force 18.5% Step Time Lambda 24274500 485490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06532e+03 1.24088e+04 3.14125e+01 7.49672e+01 -9.13093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39118e+04 -1.53047e+04 -1.24945e+05 3.13696e+04 -9.35757e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 -4.44419e+00 1.87270e-04 DD step 24274999 load imb.: force 18.4% Step Time Lambda 24275000 485500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27253e+03 1.21775e+04 2.95655e+01 4.90045e+01 -9.07659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51367e+04 -1.53631e+04 -1.25737e+05 3.16234e+04 -9.41137e+04 Temperature Pressure (bar) Constr. rmsd 3.02493e+02 1.32455e+02 2.04483e-04 DD step 24275499 load imb.: force 20.1% Step Time Lambda 24275500 485510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98993e+03 1.24052e+04 3.98311e+01 6.22982e+01 -9.07721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50918e+04 -1.54144e+04 -1.25781e+05 3.08283e+04 -9.49527e+04 Temperature Pressure (bar) Constr. rmsd 2.94888e+02 5.43816e+00 1.90789e-04 DD step 24275999 load imb.: force 20.8% Step Time Lambda 24276000 485520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10688e+03 1.20930e+04 2.92765e+01 6.91773e+01 -9.08381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48080e+04 -1.51784e+04 -1.25526e+05 3.06423e+04 -9.48838e+04 Temperature Pressure (bar) Constr. rmsd 2.93109e+02 -2.81089e+01 1.99244e-04 DD step 24276499 load imb.: force 23.2% Step Time Lambda 24276500 485530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07808e+03 1.24011e+04 2.60856e+01 7.07894e+01 -9.12610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48874e+04 -1.53441e+04 -1.25916e+05 3.19516e+04 -9.39648e+04 Temperature Pressure (bar) Constr. rmsd 3.05633e+02 3.91900e+01 2.12951e-04 DD step 24276999 load imb.: force 20.2% Step Time Lambda 24277000 485540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35189e+03 1.22397e+04 1.68694e+01 6.01008e+01 -9.08464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57305e+04 -1.56338e+04 -1.26542e+05 3.12734e+04 -9.52688e+04 Temperature Pressure (bar) Constr. rmsd 2.99145e+02 6.09052e+01 1.87413e-04 DD step 24277499 load imb.: force 18.2% Step Time Lambda 24277500 485550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12294e+03 1.22708e+04 4.41209e+01 7.38984e+01 -9.16838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48790e+04 -1.52442e+04 -1.26295e+05 3.15501e+04 -9.47451e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 9.62351e+01 2.02510e-04 DD step 24277999 load imb.: force 19.0% Step Time Lambda 24278000 485560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26857e+03 1.23608e+04 3.22318e+01 7.79302e+01 -9.11292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50638e+04 -1.54245e+04 -1.25878e+05 3.17631e+04 -9.41148e+04 Temperature Pressure (bar) Constr. rmsd 3.03830e+02 2.36062e+01 1.98965e-04 DD step 24278499 load imb.: force 18.8% Step Time Lambda 24278500 485570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23715e+03 1.21336e+04 4.37029e+01 7.79569e+01 -9.11728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41784e+04 -1.52872e+04 -1.25146e+05 3.13552e+04 -9.37909e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 4.55084e+01 1.90689e-04 DD step 24278999 load imb.: force 19.6% Step Time Lambda 24279000 485580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23875e+03 1.21614e+04 1.87441e+01 5.35932e+01 -9.05629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46481e+04 -1.52451e+04 -1.24984e+05 3.18975e+04 -9.30862e+04 Temperature Pressure (bar) Constr. rmsd 3.05115e+02 -7.21450e+01 1.96106e-04 DD step 24279499 load imb.: force 17.2% Step Time Lambda 24279500 485590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98858e+03 1.24137e+04 1.92987e+01 5.25667e+01 -9.11733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55105e+04 -1.53044e+04 -1.26514e+05 3.12482e+04 -9.52659e+04 Temperature Pressure (bar) Constr. rmsd 2.98904e+02 -1.65544e+01 1.88730e-04 DD step 24279999 load imb.: force 20.4% Step Time Lambda 24280000 485600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09458e+03 1.21677e+04 3.68209e+01 4.27124e+01 -9.08304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50112e+04 -1.52408e+04 -1.25741e+05 3.16196e+04 -9.41209e+04 Temperature Pressure (bar) Constr. rmsd 3.02457e+02 3.28672e+01 1.95219e-04 DD step 24280499 load imb.: force 20.1% Step Time Lambda 24280500 485610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18602e+03 1.22680e+04 2.83218e+01 5.36936e+01 -9.10101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52528e+04 -1.52214e+04 -1.25948e+05 3.14808e+04 -9.44675e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 5.48113e+01 1.95288e-04 DD step 24280999 load imb.: force 23.0% Step Time Lambda 24281000 485620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15175e+03 1.23076e+04 2.76638e+01 5.57065e+01 -9.11353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45990e+04 -1.52625e+04 -1.25454e+05 3.11119e+04 -9.43422e+04 Temperature Pressure (bar) Constr. rmsd 2.97600e+02 -1.70739e+01 1.94843e-04 DD step 24281499 load imb.: force 19.2% Step Time Lambda 24281500 485630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12466e+03 1.22563e+04 2.51943e+01 6.69004e+01 -9.13883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46814e+04 -1.51953e+04 -1.25792e+05 3.10976e+04 -9.46943e+04 Temperature Pressure (bar) Constr. rmsd 2.97463e+02 -8.47466e+01 1.96031e-04 DD step 24281999 load imb.: force 17.8% Step Time Lambda 24282000 485640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04745e+03 1.23395e+04 3.01145e+01 6.54932e+01 -9.09325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42176e+04 -1.51979e+04 -1.24865e+05 3.12205e+04 -9.36449e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 3.24310e+01 2.03651e-04 DD step 24282499 load imb.: force 19.2% Step Time Lambda 24282500 485650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97164e+03 1.23670e+04 3.82735e+01 6.08441e+01 -9.07608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53134e+04 -1.53409e+04 -1.25977e+05 3.15100e+04 -9.44674e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 -1.04723e+02 1.92620e-04 DD step 24282999 load imb.: force 19.7% Step Time Lambda 24283000 485660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12623e+03 1.23827e+04 2.44981e+01 5.40556e+01 -9.09367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52050e+04 -1.53242e+04 -1.25878e+05 3.16146e+04 -9.42639e+04 Temperature Pressure (bar) Constr. rmsd 3.02409e+02 2.04571e+01 2.03654e-04 DD step 24283499 load imb.: force 18.1% Step Time Lambda 24283500 485670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08182e+03 1.22750e+04 1.66708e+01 5.06628e+01 -9.12740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49859e+04 -1.52259e+04 -1.26062e+05 3.15006e+04 -9.45610e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 1.21386e+02 1.93650e-04 DD step 24283999 load imb.: force 19.8% Step Time Lambda 24284000 485680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24753e+03 1.20747e+04 2.66144e+01 3.82988e+01 -9.10575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46209e+04 -1.51406e+04 -1.25432e+05 3.13857e+04 -9.40461e+04 Temperature Pressure (bar) Constr. rmsd 3.00220e+02 4.07004e+01 2.02870e-04 DD step 24284499 load imb.: force 17.1% Step Time Lambda 24284500 485690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16431e+03 1.23668e+04 1.37761e+01 5.78016e+01 -9.12830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51162e+04 -1.54317e+04 -1.26228e+05 3.17324e+04 -9.44958e+04 Temperature Pressure (bar) Constr. rmsd 3.03536e+02 -1.85027e+01 1.90091e-04 DD step 24284999 load imb.: force 17.2% Step Time Lambda 24285000 485700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96477e+03 1.22090e+04 3.53997e+01 7.70461e+01 -9.08334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45908e+04 -1.53011e+04 -1.25439e+05 3.11617e+04 -9.42773e+04 Temperature Pressure (bar) Constr. rmsd 2.98077e+02 -6.44054e+01 1.98385e-04 DD step 24285499 load imb.: force 17.6% Step Time Lambda 24285500 485710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05584e+03 1.23700e+04 3.98060e+01 6.09401e+01 -9.06541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51312e+04 -1.52580e+04 -1.25517e+05 3.15852e+04 -9.39315e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 -4.32775e+01 2.02879e-04 DD step 24285999 load imb.: force 20.2% Step Time Lambda 24286000 485720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90524e+03 1.22479e+04 2.75522e+01 5.34567e+01 -9.10968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52313e+04 -1.53099e+04 -1.26404e+05 3.14940e+04 -9.49098e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 9.64577e+01 2.07753e-04 DD step 24286499 load imb.: force 17.4% Step Time Lambda 24286500 485730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14007e+03 1.23453e+04 2.55200e+01 4.69338e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49385e+04 -1.52840e+04 -1.25881e+05 3.18529e+04 -9.40282e+04 Temperature Pressure (bar) Constr. rmsd 3.04689e+02 -3.91830e+01 2.13416e-04 DD step 24286999 load imb.: force 21.2% Step Time Lambda 24287000 485740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05073e+03 1.23796e+04 3.98966e+01 9.37228e+01 -9.07986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50521e+04 -1.53562e+04 -1.25643e+05 3.18516e+04 -9.37913e+04 Temperature Pressure (bar) Constr. rmsd 3.04676e+02 -1.35385e+01 2.03221e-04 DD step 24287499 load imb.: force 21.0% Step Time Lambda 24287500 485750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12149e+03 1.21133e+04 3.03876e+01 8.15549e+01 -9.10961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46180e+04 -1.52890e+04 -1.25656e+05 3.16019e+04 -9.40545e+04 Temperature Pressure (bar) Constr. rmsd 3.02287e+02 -2.77978e+01 1.96629e-04 DD step 24287999 load imb.: force 20.0% Step Time Lambda 24288000 485760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93142e+03 1.21673e+04 4.16080e+01 6.57153e+01 -9.07798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48366e+04 -1.51856e+04 -1.25596e+05 3.13015e+04 -9.42944e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 -6.07219e+00 1.92005e-04 DD step 24288499 load imb.: force 17.5% Step Time Lambda 24288500 485770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16048e+03 1.20953e+04 2.83553e+01 7.05442e+01 -9.09636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47503e+04 -1.52240e+04 -1.25583e+05 3.17892e+04 -9.37940e+04 Temperature Pressure (bar) Constr. rmsd 3.04079e+02 -6.08648e+01 1.86711e-04 DD step 24288999 load imb.: force 18.4% Step Time Lambda 24289000 485780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02198e+03 1.23079e+04 2.56693e+01 6.14260e+01 -9.10162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53533e+04 -1.53294e+04 -1.26282e+05 3.13118e+04 -9.49702e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 1.69354e+01 2.02753e-04 DD step 24289499 load imb.: force 19.5% Step Time Lambda 24289500 485790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01838e+03 1.22926e+04 2.84196e+01 5.52941e+01 -9.02388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47077e+04 -1.52954e+04 -1.24847e+05 3.12260e+04 -9.36212e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 -2.74352e+01 1.93417e-04 DD step 24289999 load imb.: force 19.0% Step Time Lambda 24290000 485800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30171e+03 1.19845e+04 4.15299e+01 4.79739e+01 -9.09889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41942e+04 -1.51584e+04 -1.24966e+05 3.12659e+04 -9.36999e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 7.39519e+01 1.94291e-04 DD step 24290499 load imb.: force 17.3% Step Time Lambda 24290500 485810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11119e+03 1.23637e+04 2.72087e+01 6.73604e+01 -9.06479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48655e+04 -1.53059e+04 -1.25250e+05 3.15030e+04 -9.37468e+04 Temperature Pressure (bar) Constr. rmsd 3.01342e+02 -1.73239e+01 2.01716e-04 DD step 24290999 load imb.: force 19.4% Step Time Lambda 24291000 485820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14166e+03 1.25563e+04 3.30251e+01 6.20518e+01 -9.10724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52277e+04 -1.55983e+04 -1.26105e+05 3.12547e+04 -9.48508e+04 Temperature Pressure (bar) Constr. rmsd 2.98966e+02 -2.75029e+01 2.04798e-04 DD step 24291499 load imb.: force 17.0% Step Time Lambda 24291500 485830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00476e+03 1.22379e+04 2.34593e+01 4.65201e+01 -9.07868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46430e+04 -1.52475e+04 -1.25365e+05 3.14766e+04 -9.38880e+04 Temperature Pressure (bar) Constr. rmsd 3.01089e+02 -5.89895e+01 1.90366e-04 DD step 24291999 load imb.: force 18.5% Step Time Lambda 24292000 485840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21352e+03 1.21504e+04 3.94884e+01 7.79114e+01 -9.17833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46312e+04 -1.51936e+04 -1.26127e+05 3.17442e+04 -9.43825e+04 Temperature Pressure (bar) Constr. rmsd 3.03649e+02 -3.68186e+01 2.03669e-04 DD step 24292499 load imb.: force 21.7% Step Time Lambda 24292500 485850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17358e+03 1.23966e+04 3.21532e+01 7.84444e+01 -9.12009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48473e+04 -1.53124e+04 -1.25680e+05 3.13048e+04 -9.43751e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 5.10080e+01 2.01642e-04 DD step 24292999 load imb.: force 18.5% Step Time Lambda 24293000 485860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20179e+03 1.23825e+04 3.30953e+01 4.31217e+01 -9.15511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48422e+04 -1.53189e+04 -1.26052e+05 3.11575e+04 -9.48941e+04 Temperature Pressure (bar) Constr. rmsd 2.98037e+02 -4.28276e+01 1.93543e-04 DD step 24293499 load imb.: force 23.5% Step Time Lambda 24293500 485870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03618e+03 1.22985e+04 2.98431e+01 7.82006e+01 -9.08118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48521e+04 -1.53466e+04 -1.25568e+05 3.11721e+04 -9.43957e+04 Temperature Pressure (bar) Constr. rmsd 2.98176e+02 -8.05448e+00 1.98303e-04 DD step 24293999 load imb.: force 18.5% Step Time Lambda 24294000 485880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11295e+03 1.20621e+04 2.04212e+01 8.09263e+01 -9.15512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46752e+04 -1.51103e+04 -1.26060e+05 3.15855e+04 -9.44748e+04 Temperature Pressure (bar) Constr. rmsd 3.02131e+02 4.72259e+01 1.96975e-04 DD step 24294499 load imb.: force 17.9% Step Time Lambda 24294500 485890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04752e+03 1.21583e+04 2.82525e+01 7.25954e+01 -9.16427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44958e+04 -1.51807e+04 -1.26012e+05 3.10659e+04 -9.49465e+04 Temperature Pressure (bar) Constr. rmsd 2.97160e+02 -3.09822e+01 1.83710e-04 DD step 24294999 load imb.: force 19.0% Step Time Lambda 24295000 485900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11956e+03 1.22070e+04 2.49431e+01 5.17897e+01 -9.11814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46305e+04 -1.51890e+04 -1.25598e+05 3.13984e+04 -9.41992e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -2.11223e+01 1.91521e-04 DD step 24295499 load imb.: force 20.3% Step Time Lambda 24295500 485910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94232e+03 1.22189e+04 4.32160e+01 7.07774e+01 -9.06312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50839e+04 -1.52119e+04 -1.25652e+05 3.13125e+04 -9.43393e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 -1.89307e+01 1.93461e-04 DD step 24295999 load imb.: force 21.5% Step Time Lambda 24296000 485920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04116e+03 1.21996e+04 3.08871e+01 5.36158e+01 -9.13405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48605e+04 -1.51326e+04 -1.26008e+05 3.17212e+04 -9.42871e+04 Temperature Pressure (bar) Constr. rmsd 3.03429e+02 3.76941e+01 1.92041e-04 DD step 24296499 load imb.: force 17.5% Step Time Lambda 24296500 485930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10618e+03 1.21965e+04 3.42511e+01 4.97771e+01 -9.09546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49766e+04 -1.52137e+04 -1.25758e+05 3.12601e+04 -9.44980e+04 Temperature Pressure (bar) Constr. rmsd 2.99018e+02 6.91728e+00 1.93576e-04 DD step 24296999 load imb.: force 16.3% Step Time Lambda 24297000 485940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83022e+03 1.22450e+04 3.59265e+01 6.69495e+01 -9.06828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48740e+04 -1.50571e+04 -1.25436e+05 3.15974e+04 -9.38383e+04 Temperature Pressure (bar) Constr. rmsd 3.02245e+02 7.10526e+01 2.16779e-04 DD step 24297499 load imb.: force 17.8% Step Time Lambda 24297500 485950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01279e+03 1.21302e+04 2.08143e+01 6.88990e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47342e+04 -1.52851e+04 -1.25903e+05 3.14963e+04 -9.44065e+04 Temperature Pressure (bar) Constr. rmsd 3.01277e+02 -3.89498e+00 1.95724e-04 DD step 24297999 load imb.: force 17.4% Step Time Lambda 24298000 485960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09970e+03 1.21309e+04 5.85543e+01 6.37464e+01 -9.14312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51297e+04 -1.51495e+04 -1.26357e+05 3.17494e+04 -9.46081e+04 Temperature Pressure (bar) Constr. rmsd 3.03699e+02 2.27293e+01 1.99009e-04 DD step 24298499 load imb.: force 19.0% Step Time Lambda 24298500 485970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06664e+03 1.24786e+04 5.02583e+01 7.14923e+01 -9.11739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48618e+04 -1.54187e+04 -1.25787e+05 3.16096e+04 -9.41777e+04 Temperature Pressure (bar) Constr. rmsd 3.02361e+02 5.11765e+00 1.94625e-04 DD step 24298999 load imb.: force 17.9% Step Time Lambda 24299000 485980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08183e+03 1.22483e+04 2.42085e+01 6.63643e+01 -9.12163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48959e+04 -1.52940e+04 -1.25986e+05 3.14721e+04 -9.45135e+04 Temperature Pressure (bar) Constr. rmsd 3.01046e+02 2.28964e+01 2.10412e-04 DD step 24299499 load imb.: force 17.5% Step Time Lambda 24299500 485990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04584e+03 1.22727e+04 2.38241e+01 3.76510e+01 -9.02876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46982e+04 -1.53234e+04 -1.24929e+05 3.13839e+04 -9.35454e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 -4.03161e+01 2.03216e-04 DD step 24299999 load imb.: force 18.1% Step Time Lambda 24300000 486000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18233e+03 1.20893e+04 1.79693e+01 9.32671e+01 -9.07553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45829e+04 -1.52524e+04 -1.25208e+05 3.13425e+04 -9.38653e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 2.94398e+01 1.99841e-04 DD step 24300499 load imb.: force 19.2% Step Time Lambda 24300500 486010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98168e+03 1.20988e+04 2.91653e+01 7.25556e+01 -9.10721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44792e+04 -1.52889e+04 -1.25658e+05 3.15238e+04 -9.41342e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 1.56631e+01 2.15782e-04 DD step 24300999 load imb.: force 23.6% Step Time Lambda 24301000 486020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20039e+03 1.19629e+04 1.77732e+01 6.02769e+01 -9.10608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48639e+04 -1.52523e+04 -1.25936e+05 3.14541e+04 -9.44816e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 -3.67505e+01 1.96831e-04 DD step 24301499 load imb.: force 18.8% Step Time Lambda 24301500 486030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04896e+03 1.22453e+04 3.74981e+01 6.61291e+01 -9.08355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44454e+04 -1.52254e+04 -1.25108e+05 3.12889e+04 -9.38195e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 -9.02846e+01 2.00448e-04 DD step 24301999 load imb.: force 21.4% Step Time Lambda 24302000 486040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89049e+03 1.22306e+04 4.43094e+01 7.15438e+01 -9.07252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49587e+04 -1.52554e+04 -1.25702e+05 3.07651e+04 -9.49373e+04 Temperature Pressure (bar) Constr. rmsd 2.94283e+02 -1.65072e+02 1.75850e-04 DD step 24302499 load imb.: force 17.5% Step Time Lambda 24302500 486050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01320e+03 1.21355e+04 3.38567e+01 8.22705e+01 -9.13893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.53518e+04 -1.26256e+05 3.13098e+04 -9.49459e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 -8.11232e+01 1.96470e-04 DD step 24302999 load imb.: force 22.3% Step Time Lambda 24303000 486060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93714e+03 1.24988e+04 3.85064e+01 6.17030e+01 -9.04892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53529e+04 -1.53654e+04 -1.25671e+05 3.15233e+04 -9.41481e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 -4.53437e+01 2.04166e-04 DD step 24303499 load imb.: force 20.3% Step Time Lambda 24303500 486070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99719e+03 1.21249e+04 2.28046e+01 5.46574e+01 -9.10588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43808e+04 -1.51165e+04 -1.25357e+05 3.16445e+04 -9.37121e+04 Temperature Pressure (bar) Constr. rmsd 3.02695e+02 8.02390e+00 1.84952e-04 DD step 24303999 load imb.: force 18.3% Step Time Lambda 24304000 486080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08356e+03 1.20768e+04 3.10560e+01 7.02037e+01 -9.11473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49640e+04 -1.52456e+04 -1.26095e+05 3.12992e+04 -9.47961e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 -3.59216e+01 1.96965e-04 DD step 24304499 load imb.: force 17.3% Step Time Lambda 24304500 486090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10256e+03 1.22496e+04 2.04006e+01 4.38520e+01 -9.10965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50927e+04 -1.52714e+04 -1.26044e+05 3.12171e+04 -9.48270e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 8.27894e+01 1.94096e-04 DD step 24304999 load imb.: force 20.1% Step Time Lambda 24305000 486100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07546e+03 1.24183e+04 2.31480e+01 5.26987e+01 -9.07347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50869e+04 -1.53647e+04 -1.25617e+05 3.10383e+04 -9.45784e+04 Temperature Pressure (bar) Constr. rmsd 2.96896e+02 3.02183e+01 1.92267e-04 DD step 24305499 load imb.: force 17.3% Step Time Lambda 24305500 486110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11900e+03 1.24213e+04 2.92033e+01 5.37406e+01 -9.09651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53882e+04 -1.55063e+04 -1.26236e+05 3.11701e+04 -9.50663e+04 Temperature Pressure (bar) Constr. rmsd 2.98157e+02 -3.35480e+01 1.90879e-04 DD step 24305999 load imb.: force 17.6% Step Time Lambda 24306000 486120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05930e+03 1.23183e+04 3.30519e+01 6.80773e+01 -9.12492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48284e+04 -1.53424e+04 -1.25941e+05 3.13070e+04 -9.46343e+04 Temperature Pressure (bar) Constr. rmsd 2.99467e+02 3.43112e+01 1.95653e-04 DD step 24306499 load imb.: force 22.1% Step Time Lambda 24306500 486130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20177e+03 1.23406e+04 4.00031e+01 5.13062e+01 -9.09045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53086e+04 -1.53968e+04 -1.25976e+05 3.18685e+04 -9.41076e+04 Temperature Pressure (bar) Constr. rmsd 3.04838e+02 -2.68091e+01 1.89950e-04 DD step 24306999 load imb.: force 22.6% Step Time Lambda 24307000 486140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21765e+03 1.21031e+04 2.86446e+01 7.08736e+01 -9.11857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43486e+04 -1.53110e+04 -1.25425e+05 3.08485e+04 -9.45765e+04 Temperature Pressure (bar) Constr. rmsd 2.95081e+02 4.17225e+01 1.93503e-04 DD step 24307499 load imb.: force 18.5% Step Time Lambda 24307500 486150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07454e+03 1.21787e+04 3.68691e+01 5.79119e+01 -9.10879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49342e+04 -1.53345e+04 -1.26009e+05 3.13440e+04 -9.46646e+04 Temperature Pressure (bar) Constr. rmsd 2.99821e+02 8.38430e+01 1.95707e-04 DD step 24307999 load imb.: force 17.5% Step Time Lambda 24308000 486160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91228e+03 1.21818e+04 3.36609e+01 6.63265e+01 -9.12745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45802e+04 -1.52566e+04 -1.25917e+05 3.12679e+04 -9.46494e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 4.79108e+01 1.92534e-04 DD step 24308499 load imb.: force 19.9% Step Time Lambda 24308500 486170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12732e+03 1.20693e+04 1.87167e+01 5.99765e+01 -9.12001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45222e+04 -1.51211e+04 -1.25568e+05 3.16841e+04 -9.38840e+04 Temperature Pressure (bar) Constr. rmsd 3.03074e+02 -5.64811e+01 1.89179e-04 DD step 24308999 load imb.: force 16.8% Step Time Lambda 24309000 486180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30370e+03 1.22644e+04 2.18168e+01 5.50204e+01 -9.16447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49156e+04 -1.52510e+04 -1.26166e+05 3.15411e+04 -9.46253e+04 Temperature Pressure (bar) Constr. rmsd 3.01706e+02 -4.32997e+01 1.96794e-04 DD step 24309499 load imb.: force 18.5% Step Time Lambda 24309500 486190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00487e+03 1.24068e+04 4.05470e+01 4.84949e+01 -9.07213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54950e+04 -1.53494e+04 -1.26065e+05 3.18048e+04 -9.42601e+04 Temperature Pressure (bar) Constr. rmsd 3.04229e+02 -2.36615e+01 1.92411e-04 DD step 24309999 load imb.: force 17.3% Step Time Lambda 24310000 486200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09168e+03 1.22642e+04 2.75139e+01 7.46758e+01 -9.08426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45228e+04 -1.51904e+04 -1.25098e+05 3.10953e+04 -9.40026e+04 Temperature Pressure (bar) Constr. rmsd 2.97441e+02 -5.57740e+00 1.89741e-04 DD step 24310499 load imb.: force 21.3% Step Time Lambda 24310500 486210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12949e+03 1.23529e+04 2.73756e+01 6.03150e+01 -9.09740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46879e+04 -1.53931e+04 -1.25485e+05 3.14326e+04 -9.40524e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 -6.09778e+01 2.07417e-04 DD step 24310999 load imb.: force 18.7% Step Time Lambda 24311000 486220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12018e+03 1.22326e+04 3.86546e+01 7.09867e+01 -9.13073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49544e+04 -1.52944e+04 -1.26094e+05 3.11878e+04 -9.49059e+04 Temperature Pressure (bar) Constr. rmsd 2.98326e+02 -2.69634e+01 1.91641e-04 DD step 24311499 load imb.: force 20.1% Step Time Lambda 24311500 486230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34780e+03 1.23422e+04 4.03827e+01 7.33644e+01 -9.10500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52549e+04 -1.55679e+04 -1.26069e+05 3.15124e+04 -9.45566e+04 Temperature Pressure (bar) Constr. rmsd 3.01432e+02 -8.08622e+00 2.02110e-04 DD step 24311999 load imb.: force 18.0% Step Time Lambda 24312000 486240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09247e+03 1.20803e+04 4.23971e+01 5.67117e+01 -9.10002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49092e+04 -1.51382e+04 -1.25776e+05 3.13855e+04 -9.43903e+04 Temperature Pressure (bar) Constr. rmsd 3.00217e+02 -3.14335e+01 1.98804e-04 DD step 24312499 load imb.: force 18.4% Step Time Lambda 24312500 486250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22388e+03 1.19673e+04 3.04340e+01 7.33252e+01 -9.13827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47179e+04 -1.51226e+04 -1.25928e+05 3.13497e+04 -9.45785e+04 Temperature Pressure (bar) Constr. rmsd 2.99875e+02 9.00770e+01 1.98742e-04 DD step 24312999 load imb.: force 19.8% Step Time Lambda 24313000 486260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97706e+03 1.24704e+04 3.28798e+01 6.25712e+01 -9.10969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51836e+04 -1.53637e+04 -1.26101e+05 3.17244e+04 -9.43770e+04 Temperature Pressure (bar) Constr. rmsd 3.03459e+02 2.45088e+01 1.93725e-04 DD step 24313499 load imb.: force 20.2% Step Time Lambda 24313500 486270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22186e+03 1.22808e+04 1.94556e+01 6.35713e+01 -9.13530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51674e+04 -1.53827e+04 -1.26317e+05 3.15874e+04 -9.47300e+04 Temperature Pressure (bar) Constr. rmsd 3.02149e+02 -7.04009e+01 1.94485e-04 DD step 24313999 load imb.: force 19.5% Step Time Lambda 24314000 486280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00087e+03 1.18632e+04 3.81986e+01 7.17654e+01 -9.11267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34512e+04 -1.51141e+04 -1.24718e+05 3.13292e+04 -9.33888e+04 Temperature Pressure (bar) Constr. rmsd 2.99679e+02 -1.47532e+02 2.01364e-04 DD step 24314499 load imb.: force 16.5% Step Time Lambda 24314500 486290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95664e+03 1.22506e+04 2.01339e+01 6.46075e+01 -9.12441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52200e+04 -1.53830e+04 -1.26555e+05 3.10656e+04 -9.54895e+04 Temperature Pressure (bar) Constr. rmsd 2.97158e+02 -2.46667e+01 1.92052e-04 DD step 24314999 load imb.: force 17.3% Step Time Lambda 24315000 486300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98277e+03 1.25298e+04 3.49164e+01 7.57177e+01 -9.08928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55996e+04 -1.53821e+04 -1.26251e+05 3.14801e+04 -9.47712e+04 Temperature Pressure (bar) Constr. rmsd 3.01122e+02 5.56311e+01 1.98196e-04 DD step 24315499 load imb.: force 20.8% Step Time Lambda 24315500 486310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96703e+03 1.22636e+04 1.74403e+01 5.67342e+01 -9.08239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50661e+04 -1.51798e+04 -1.25765e+05 3.16182e+04 -9.41467e+04 Temperature Pressure (bar) Constr. rmsd 3.02444e+02 -1.26912e+01 1.98069e-04 DD step 24315999 load imb.: force 17.5% Step Time Lambda 24316000 486320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06219e+03 1.23300e+04 3.28263e+01 7.74312e+01 -9.10245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51641e+04 -1.52614e+04 -1.25947e+05 3.11590e+04 -9.47885e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 -1.38405e+01 1.92694e-04 DD step 24316499 load imb.: force 19.2% Step Time Lambda 24316500 486330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97938e+03 1.22711e+04 2.06278e+01 5.71756e+01 -9.08270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53371e+04 -1.54920e+04 -1.26328e+05 3.13558e+04 -9.49720e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 5.76227e+01 1.95566e-04 DD step 24316999 load imb.: force 19.7% Step Time Lambda 24317000 486340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99347e+03 1.23687e+04 4.65645e+01 6.79387e+01 -9.10782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55033e+04 -1.53170e+04 -1.26422e+05 3.12303e+04 -9.51916e+04 Temperature Pressure (bar) Constr. rmsd 2.98733e+02 -3.75120e+01 1.89651e-04 DD step 24317499 load imb.: force 19.6% Step Time Lambda 24317500 486350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05334e+03 1.22464e+04 2.84756e+01 7.05860e+01 -9.12561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51501e+04 -1.53757e+04 -1.26383e+05 3.15184e+04 -9.48646e+04 Temperature Pressure (bar) Constr. rmsd 3.01489e+02 -2.98010e+01 1.95824e-04 DD step 24317999 load imb.: force 16.6% Step Time Lambda 24318000 486360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07102e+03 1.23417e+04 2.11923e+01 3.11575e+01 -9.13159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45473e+04 -1.52863e+04 -1.25684e+05 3.14832e+04 -9.42011e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 -6.80555e+01 2.05693e-04 DD step 24318499 load imb.: force 19.0% Step Time Lambda 24318500 486370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17012e+03 1.20903e+04 3.11272e+01 5.55067e+01 -9.08733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49639e+04 -1.53412e+04 -1.25831e+05 3.10541e+04 -9.47772e+04 Temperature Pressure (bar) Constr. rmsd 2.97048e+02 5.89947e+01 2.01737e-04 DD step 24318999 load imb.: force 18.2% Step Time Lambda 24319000 486380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13878e+03 1.21485e+04 2.65516e+01 7.05216e+01 -9.13104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47497e+04 -1.52867e+04 -1.25962e+05 3.13540e+04 -9.46084e+04 Temperature Pressure (bar) Constr. rmsd 2.99916e+02 -9.58478e+01 1.98455e-04 DD step 24319499 load imb.: force 21.6% Step Time Lambda 24319500 486390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24621e+03 1.20313e+04 2.46901e+01 7.47103e+01 -9.11849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45020e+04 -1.53458e+04 -1.25656e+05 3.13109e+04 -9.43449e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 8.91619e+01 1.97607e-04 DD step 24319999 load imb.: force 18.3% Step Time Lambda 24320000 486400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94825e+03 1.22870e+04 2.65447e+01 8.82363e+01 -9.12926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48666e+04 -1.51236e+04 -1.25933e+05 3.16250e+04 -9.43078e+04 Temperature Pressure (bar) Constr. rmsd 3.02509e+02 1.64029e+00 2.16029e-04 DD step 24320499 load imb.: force 19.8% Step Time Lambda 24320500 486410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10381e+03 1.20443e+04 1.82660e+01 6.63840e+01 -9.09369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48789e+04 -1.52052e+04 -1.25788e+05 3.11348e+04 -9.46534e+04 Temperature Pressure (bar) Constr. rmsd 2.97820e+02 -3.89500e+01 1.99362e-04 DD step 24320999 load imb.: force 18.1% Step Time Lambda 24321000 486420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19240e+03 1.22700e+04 2.46847e+01 6.20003e+01 -9.13539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47913e+04 -1.53784e+04 -1.25974e+05 3.13950e+04 -9.45795e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 -1.94534e+01 1.97473e-04 DD step 24321499 load imb.: force 18.8% Step Time Lambda 24321500 486430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11024e+03 1.22828e+04 3.98203e+01 6.56538e+01 -9.10577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49978e+04 -1.52857e+04 -1.25843e+05 3.15890e+04 -9.42537e+04 Temperature Pressure (bar) Constr. rmsd 3.02164e+02 2.22529e+00 2.05938e-04 DD step 24321999 load imb.: force 18.2% Step Time Lambda 24322000 486440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92549e+03 1.22825e+04 2.66650e+01 5.66957e+01 -9.07854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56449e+04 -1.52061e+04 -1.26345e+05 3.11079e+04 -9.52372e+04 Temperature Pressure (bar) Constr. rmsd 2.97562e+02 3.28834e+01 1.93482e-04 DD step 24322499 load imb.: force 18.3% Step Time Lambda 24322500 486450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13432e+03 1.22089e+04 1.71769e+01 6.96388e+01 -9.11408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47799e+04 -1.52948e+04 -1.25786e+05 3.14445e+04 -9.43411e+04 Temperature Pressure (bar) Constr. rmsd 3.00782e+02 -2.14312e+01 2.09697e-04 DD step 24322999 load imb.: force 18.5% Step Time Lambda 24323000 486460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94436e+03 1.23455e+04 2.05098e+01 8.17438e+01 -9.06184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53168e+04 -1.53176e+04 -1.25861e+05 3.13848e+04 -9.44758e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 6.65728e+01 1.97181e-04 DD step 24323499 load imb.: force 24.0% Step Time Lambda 24323500 486470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09624e+03 1.23127e+04 3.31678e+01 5.63984e+01 -9.15975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48405e+04 -1.52168e+04 -1.26156e+05 3.13045e+04 -9.48518e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 1.82905e+01 2.09572e-04 DD step 24323999 load imb.: force 19.6% Step Time Lambda 24324000 486480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11178e+03 1.21683e+04 2.52487e+01 5.26598e+01 -9.10812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47873e+04 -1.51927e+04 -1.25703e+05 3.09207e+04 -9.47825e+04 Temperature Pressure (bar) Constr. rmsd 2.95772e+02 -2.88806e+01 1.96150e-04 DD step 24324499 load imb.: force 19.6% Step Time Lambda 24324500 486490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09817e+03 1.25246e+04 2.39046e+01 3.63431e+01 -9.14395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46743e+04 -1.53086e+04 -1.25739e+05 3.14363e+04 -9.43031e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 -9.43765e+01 1.99202e-04 DD step 24324999 load imb.: force 17.9% Step Time Lambda 24325000 486500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08417e+03 1.23187e+04 2.72712e+01 4.43833e+01 -9.14374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48617e+04 -1.53799e+04 -1.26204e+05 3.10493e+04 -9.51551e+04 Temperature Pressure (bar) Constr. rmsd 2.97002e+02 1.53453e+00 1.94922e-04 DD step 24325499 load imb.: force 21.3% Step Time Lambda 24325500 486510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14345e+03 1.23082e+04 3.16640e+01 5.94627e+01 -9.17293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43773e+04 -1.52496e+04 -1.25813e+05 3.13382e+04 -9.44752e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 -3.84132e+01 1.87493e-04 DD step 24325999 load imb.: force 17.3% Step Time Lambda 24326000 486520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18789e+03 1.21728e+04 3.29236e+01 4.91844e+01 -9.14482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52604e+04 -1.53669e+04 -1.26633e+05 3.11964e+04 -9.54364e+04 Temperature Pressure (bar) Constr. rmsd 2.98408e+02 5.16373e+01 2.00572e-04 DD step 24326499 load imb.: force 20.1% Step Time Lambda 24326500 486530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97323e+03 1.22988e+04 3.45424e+01 4.31365e+01 -9.05366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52787e+04 -1.52457e+04 -1.25711e+05 3.15060e+04 -9.42053e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 1.55873e+01 2.03957e-04 DD step 24326999 load imb.: force 19.8% Step Time Lambda 24327000 486540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02043e+03 1.20794e+04 2.17171e+01 7.09958e+01 -9.10643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40132e+04 -1.51656e+04 -1.25051e+05 3.11912e+04 -9.38593e+04 Temperature Pressure (bar) Constr. rmsd 2.98359e+02 3.35894e+01 1.90848e-04 DD step 24327499 load imb.: force 22.5% Step Time Lambda 24327500 486550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01062e+03 1.24452e+04 2.52126e+01 5.98299e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48480e+04 -1.53504e+04 -1.25876e+05 3.12625e+04 -9.46138e+04 Temperature Pressure (bar) Constr. rmsd 2.99041e+02 -7.59391e+01 2.07390e-04 DD step 24327999 load imb.: force 20.2% Step Time Lambda 24328000 486560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91271e+03 1.22880e+04 3.27300e+01 6.04761e+01 -9.10669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50563e+04 -1.51589e+04 -1.25988e+05 3.13780e+04 -9.46101e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 -5.39963e+01 1.89722e-04 DD step 24328499 load imb.: force 22.5% Step Time Lambda 24328500 486570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10991e+03 1.22038e+04 3.50906e+01 6.43642e+01 -9.11272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46563e+04 -1.52330e+04 -1.25603e+05 3.12849e+04 -9.43184e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 -7.08514e+01 1.92240e-04 DD step 24328999 load imb.: force 19.3% Step Time Lambda 24329000 486580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08111e+03 1.24113e+04 3.20391e+01 7.05534e+01 -9.13972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51011e+04 -1.52989e+04 -1.26202e+05 3.19080e+04 -9.42942e+04 Temperature Pressure (bar) Constr. rmsd 3.05215e+02 -1.18878e+01 2.00149e-04 DD step 24329499 load imb.: force 18.6% Step Time Lambda 24329500 486590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02293e+03 1.20208e+04 2.08646e+01 3.94300e+01 -9.13563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44715e+04 -1.52311e+04 -1.25955e+05 3.10119e+04 -9.49429e+04 Temperature Pressure (bar) Constr. rmsd 2.96644e+02 -5.82204e+01 1.86560e-04 DD step 24329999 load imb.: force 18.7% Step Time Lambda 24330000 486600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01099e+03 1.22880e+04 2.66650e+01 5.99503e+01 -9.09806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46392e+04 -1.53145e+04 -1.25549e+05 3.14118e+04 -9.41370e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 -4.10108e+01 1.92351e-04 DD step 24330499 load imb.: force 19.4% Step Time Lambda 24330500 486610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15309e+03 1.20919e+04 2.65989e+01 6.35384e+01 -9.17741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44488e+04 -1.52998e+04 -1.26188e+05 3.12817e+04 -9.49059e+04 Temperature Pressure (bar) Constr. rmsd 2.99225e+02 -5.32899e+01 1.95777e-04 DD step 24330999 load imb.: force 21.6% Step Time Lambda 24331000 486620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95184e+03 1.23217e+04 3.14804e+01 6.70978e+01 -9.14020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48466e+04 -1.52765e+04 -1.26153e+05 3.12466e+04 -9.49064e+04 Temperature Pressure (bar) Constr. rmsd 2.98889e+02 7.50989e+01 1.99847e-04 DD step 24331499 load imb.: force 20.0% Step Time Lambda 24331500 486630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96387e+03 1.21862e+04 2.68584e+01 6.95618e+01 -9.13211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51203e+04 -1.52613e+04 -1.26456e+05 3.12031e+04 -9.52531e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 -1.29984e+01 1.94381e-04 DD step 24331999 load imb.: force 19.8% Step Time Lambda 24332000 486640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11231e+03 1.22233e+04 4.55223e+01 6.85856e+01 -9.14813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49661e+04 -1.53183e+04 -1.26316e+05 3.11329e+04 -9.51831e+04 Temperature Pressure (bar) Constr. rmsd 2.97801e+02 -7.47156e+01 2.04472e-04 DD step 24332499 load imb.: force 20.9% Step Time Lambda 24332500 486650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06233e+03 1.22553e+04 2.93289e+01 7.94910e+01 -9.16329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47843e+04 -1.52811e+04 -1.26272e+05 3.12670e+04 -9.50049e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 5.25894e+01 1.96810e-04 DD step 24332999 load imb.: force 19.0% Step Time Lambda 24333000 486660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23207e+03 1.22483e+04 2.05014e+01 6.33269e+01 -9.12118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47738e+04 -1.51698e+04 -1.25591e+05 3.13588e+04 -9.42325e+04 Temperature Pressure (bar) Constr. rmsd 2.99962e+02 1.84436e+01 1.98593e-04 DD step 24333499 load imb.: force 19.1% Step Time Lambda 24333500 486670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25182e+03 1.22322e+04 2.73952e+01 5.33788e+01 -9.12279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44998e+04 -1.52363e+04 -1.25399e+05 3.14492e+04 -9.39500e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 4.78706e+00 1.83834e-04 DD step 24333999 load imb.: force 18.8% Step Time Lambda 24334000 486680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07451e+03 1.22104e+04 3.09299e+01 5.82454e+01 -9.10997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42775e+04 -1.50817e+04 -1.25085e+05 3.11654e+04 -9.39194e+04 Temperature Pressure (bar) Constr. rmsd 2.98112e+02 -9.62013e+01 1.92674e-04 DD step 24334499 load imb.: force 17.7% Step Time Lambda 24334500 486690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15249e+03 1.22657e+04 3.89747e+01 6.45722e+01 -9.13638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51281e+04 -1.52249e+04 -1.26195e+05 3.16868e+04 -9.45083e+04 Temperature Pressure (bar) Constr. rmsd 3.03100e+02 1.29030e+02 2.01256e-04 DD step 24334999 load imb.: force 16.9% Step Time Lambda 24335000 486700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05302e+03 1.23086e+04 2.15916e+01 6.35297e+01 -9.15002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44958e+04 -1.52123e+04 -1.25762e+05 3.16086e+04 -9.41529e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 4.46538e+01 1.98471e-04 DD step 24335499 load imb.: force 19.1% Step Time Lambda 24335500 486710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87802e+03 1.23783e+04 4.91919e+01 5.01654e+01 -9.09379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46925e+04 -1.51399e+04 -1.25415e+05 3.18540e+04 -9.35607e+04 Temperature Pressure (bar) Constr. rmsd 3.04699e+02 -1.03853e+01 2.10724e-04 DD step 24335999 load imb.: force 16.9% Step Time Lambda 24336000 486720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08727e+03 1.22601e+04 4.04656e+01 4.66069e+01 -9.09884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50167e+04 -1.51910e+04 -1.25762e+05 3.12716e+04 -9.44900e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 4.19039e+01 1.86766e-04 DD step 24336499 load imb.: force 22.1% Step Time Lambda 24336500 486730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13881e+03 1.22236e+04 2.83226e+01 6.08068e+01 -9.04688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48595e+04 -1.52758e+04 -1.25153e+05 3.17068e+04 -9.34458e+04 Temperature Pressure (bar) Constr. rmsd 3.03290e+02 -3.21803e+01 1.96354e-04 DD step 24336999 load imb.: force 19.8% Step Time Lambda 24337000 486740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03548e+03 1.22430e+04 2.45674e+01 6.35338e+01 -9.07712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47852e+04 -1.51879e+04 -1.25378e+05 3.13973e+04 -9.39805e+04 Temperature Pressure (bar) Constr. rmsd 3.00330e+02 -6.19925e+01 2.00694e-04 DD step 24337499 load imb.: force 20.8% Step Time Lambda 24337500 486750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17680e+03 1.24660e+04 1.94201e+01 6.95164e+01 -9.14235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52227e+04 -1.54387e+04 -1.26353e+05 3.15315e+04 -9.48216e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 -6.14872e+01 2.06241e-04 DD step 24337999 load imb.: force 18.2% Step Time Lambda 24338000 486760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17442e+03 1.23496e+04 3.38772e+01 7.25703e+01 -9.10136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49138e+04 -1.54444e+04 -1.25741e+05 3.11440e+04 -9.45974e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 5.64756e+01 1.96590e-04 DD step 24338499 load imb.: force 17.7% Step Time Lambda 24338500 486770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05983e+03 1.21515e+04 2.30464e+01 5.10605e+01 -9.12940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48975e+04 -1.53185e+04 -1.26225e+05 3.10589e+04 -9.51657e+04 Temperature Pressure (bar) Constr. rmsd 2.97093e+02 7.14997e+01 1.92165e-04 DD step 24338999 load imb.: force 20.4% Step Time Lambda 24339000 486780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23508e+03 1.21921e+04 3.42656e+01 3.83481e+01 -9.17586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48912e+04 -1.51806e+04 -1.26331e+05 3.11157e+04 -9.52149e+04 Temperature Pressure (bar) Constr. rmsd 2.97637e+02 2.72536e+01 1.95411e-04 DD step 24339499 load imb.: force 19.8% Step Time Lambda 24339500 486790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02306e+03 1.23862e+04 5.08655e+01 5.66822e+01 -9.12730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50191e+04 -1.53371e+04 -1.26112e+05 3.11575e+04 -9.49549e+04 Temperature Pressure (bar) Constr. rmsd 2.98036e+02 4.67037e+01 1.91196e-04 DD step 24339999 load imb.: force 18.9% Step Time Lambda 24340000 486800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06838e+03 1.24094e+04 2.90800e+01 7.67254e+01 -9.13368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43159e+04 -1.53256e+04 -1.25395e+05 3.13157e+04 -9.40790e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 4.32865e+01 2.03648e-04 DD step 24340499 load imb.: force 19.9% Step Time Lambda 24340500 486810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96499e+03 1.20443e+04 4.54371e+01 7.28935e+01 -9.12450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41213e+04 -1.50379e+04 -1.25277e+05 3.12317e+04 -9.40449e+04 Temperature Pressure (bar) Constr. rmsd 2.98746e+02 6.79328e+01 1.92280e-04 DD step 24340999 load imb.: force 16.7% Step Time Lambda 24341000 486820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02039e+03 1.19695e+04 2.47607e+01 5.71207e+01 -9.12064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42097e+04 -1.50430e+04 -1.25387e+05 3.09455e+04 -9.44419e+04 Temperature Pressure (bar) Constr. rmsd 2.96009e+02 3.37377e+01 1.91095e-04 DD step 24341499 load imb.: force 17.4% Step Time Lambda 24341500 486830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89195e+03 1.22173e+04 3.20073e+01 5.20417e+01 -9.03745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47178e+04 -1.51395e+04 -1.25039e+05 3.15017e+04 -9.35370e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 1.90480e+01 1.96834e-04 DD step 24341999 load imb.: force 19.0% Step Time Lambda 24342000 486840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98546e+03 1.19950e+04 2.76384e+01 6.70224e+01 -9.08988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44401e+04 -1.51468e+04 -1.25411e+05 3.16712e+04 -9.37394e+04 Temperature Pressure (bar) Constr. rmsd 3.02951e+02 3.66696e+01 1.88731e-04 DD step 24342499 load imb.: force 19.8% Step Time Lambda 24342500 486850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11135e+03 1.21854e+04 2.50840e+01 6.53763e+01 -9.13535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46215e+04 -1.51556e+04 -1.25743e+05 3.11734e+04 -9.45701e+04 Temperature Pressure (bar) Constr. rmsd 2.98189e+02 6.25228e+01 2.00262e-04 DD step 24342999 load imb.: force 23.3% Step Time Lambda 24343000 486860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11817e+03 1.22754e+04 1.83409e+01 7.30222e+01 -9.10988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46321e+04 -1.51982e+04 -1.25444e+05 3.13436e+04 -9.41006e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 -1.25957e+01 2.00705e-04 DD step 24343499 load imb.: force 19.1% Step Time Lambda 24343500 486870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09139e+03 1.21765e+04 2.24078e+01 5.11448e+01 -9.11049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54590e+04 -1.52709e+04 -1.26493e+05 3.17626e+04 -9.47307e+04 Temperature Pressure (bar) Constr. rmsd 3.03825e+02 2.68015e+01 2.00498e-04 DD step 24343999 load imb.: force 18.2% Step Time Lambda 24344000 486880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99192e+03 1.20495e+04 4.35945e+01 4.33055e+01 -9.12078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48155e+04 -1.50791e+04 -1.25974e+05 3.10388e+04 -9.49353e+04 Temperature Pressure (bar) Constr. rmsd 2.96902e+02 -9.83835e+00 1.92004e-04 DD step 24344499 load imb.: force 20.3% Step Time Lambda 24344500 486890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23609e+03 1.24227e+04 3.60605e+01 3.66804e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48481e+04 -1.51950e+04 -1.25608e+05 3.13402e+04 -9.42674e+04 Temperature Pressure (bar) Constr. rmsd 2.99784e+02 9.08435e+00 1.87021e-04 DD step 24344999 load imb.: force 19.2% Step Time Lambda 24345000 486900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15817e+03 1.24063e+04 2.68451e+01 5.53986e+01 -9.16432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48081e+04 -1.52638e+04 -1.26068e+05 3.11936e+04 -9.48748e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 -6.63337e+01 1.96378e-04 DD step 24345499 load imb.: force 17.9% Step Time Lambda 24345500 486910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13522e+03 1.21972e+04 2.98042e+01 5.53565e+01 -9.11019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53976e+04 -1.52374e+04 -1.26319e+05 3.15558e+04 -9.47635e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 1.95056e+01 1.99806e-04 DD step 24345999 load imb.: force 20.6% Step Time Lambda 24346000 486920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99779e+03 1.21539e+04 2.60988e+01 4.68943e+01 -9.09638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45493e+04 -1.51710e+04 -1.25459e+05 3.12934e+04 -9.41659e+04 Temperature Pressure (bar) Constr. rmsd 2.99337e+02 -5.23686e+01 2.01361e-04 DD step 24346499 load imb.: force 19.8% Step Time Lambda 24346500 486930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05953e+03 1.21188e+04 3.95277e+01 7.42568e+01 -9.06733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52742e+04 -1.52317e+04 -1.25887e+05 3.11490e+04 -9.47380e+04 Temperature Pressure (bar) Constr. rmsd 2.97955e+02 3.28452e+00 1.95142e-04 DD step 24346999 load imb.: force 22.5% Step Time Lambda 24347000 486940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97149e+03 1.22910e+04 3.42158e+01 5.03682e+01 -9.07330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46309e+04 -1.52304e+04 -1.25247e+05 3.13995e+04 -9.38477e+04 Temperature Pressure (bar) Constr. rmsd 3.00351e+02 2.08615e+01 1.98070e-04 DD step 24347499 load imb.: force 19.6% Step Time Lambda 24347500 486950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89285e+03 1.22219e+04 3.28034e+01 7.35202e+01 -9.16050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42070e+04 -1.51962e+04 -1.25787e+05 3.15849e+04 -9.42023e+04 Temperature Pressure (bar) Constr. rmsd 3.02125e+02 -1.39783e+01 1.92382e-04 DD step 24347999 load imb.: force 23.2% Step Time Lambda 24348000 486960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07660e+03 1.23403e+04 2.32045e+01 5.44564e+01 -9.10327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48301e+04 -1.52571e+04 -1.25625e+05 3.15842e+04 -9.40410e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 -8.90502e+01 1.96635e-04 DD step 24348499 load imb.: force 20.0% Step Time Lambda 24348500 486970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04390e+03 1.23526e+04 2.36325e+01 7.36058e+01 -9.09469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45178e+04 -1.52870e+04 -1.25258e+05 3.15611e+04 -9.36969e+04 Temperature Pressure (bar) Constr. rmsd 3.01897e+02 1.51869e+01 1.97996e-04 Writing checkpoint, step 24348905 at Fri Nov 28 05:02:35 2014 DD step 24348999 load imb.: force 21.0% Step Time Lambda 24349000 486980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04197e+03 1.22805e+04 2.73840e+01 5.64160e+01 -9.13344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45157e+04 -1.52401e+04 -1.25684e+05 3.16015e+04 -9.40824e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 -2.62892e+01 2.08732e-04 DD step 24349499 load imb.: force 21.7% Step Time Lambda 24349500 486990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95740e+03 1.22605e+04 4.61069e+01 5.42666e+01 -9.06483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48645e+04 -1.52062e+04 -1.25401e+05 3.14675e+04 -9.39333e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 1.06057e+02 1.96757e-04 DD step 24349999 load imb.: force 22.5% Step Time Lambda 24350000 487000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24543e+03 1.23185e+04 3.93988e+01 5.74281e+01 -9.10436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53282e+04 -1.54045e+04 -1.26116e+05 3.16310e+04 -9.44846e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 -3.10429e+01 1.89698e-04 DD step 24350499 load imb.: force 18.5% Step Time Lambda 24350500 487010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90076e+03 1.20707e+04 2.54129e+01 5.22061e+01 -9.10825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47935e+04 -1.51416e+04 -1.25968e+05 3.17452e+04 -9.42232e+04 Temperature Pressure (bar) Constr. rmsd 3.03659e+02 6.06825e+01 1.86881e-04 DD step 24350999 load imb.: force 20.5% Step Time Lambda 24351000 487020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86168e+03 1.19862e+04 3.06150e+01 6.48260e+01 -9.10029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39902e+04 -1.50916e+04 -1.25141e+05 3.12990e+04 -9.38424e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 6.95642e+01 1.97496e-04 DD step 24351499 load imb.: force 17.7% Step Time Lambda 24351500 487030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10197e+03 1.21759e+04 3.44920e+01 4.59317e+01 -9.11214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47248e+04 -1.51839e+04 -1.25672e+05 3.15324e+04 -9.41395e+04 Temperature Pressure (bar) Constr. rmsd 3.01622e+02 -2.51980e+01 2.02322e-04 DD step 24351999 load imb.: force 20.9% Step Time Lambda 24352000 487040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83318e+03 1.23916e+04 2.29572e+01 5.44968e+01 -9.07145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51843e+04 -1.52014e+04 -1.25798e+05 3.11559e+04 -9.46420e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 -4.20895e+01 1.94836e-04 DD step 24352499 load imb.: force 18.2% Step Time Lambda 24352500 487050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92343e+03 1.23983e+04 1.92812e+01 6.05318e+01 -9.16760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48647e+04 -1.52976e+04 -1.26437e+05 3.17506e+04 -9.46863e+04 Temperature Pressure (bar) Constr. rmsd 3.03710e+02 -3.67950e+01 1.88925e-04 DD step 24352999 load imb.: force 17.8% Step Time Lambda 24353000 487060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05265e+03 1.23018e+04 2.78998e+01 5.05436e+01 -9.07346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48550e+04 -1.52846e+04 -1.25441e+05 3.10576e+04 -9.43836e+04 Temperature Pressure (bar) Constr. rmsd 2.97082e+02 7.07001e+01 1.88633e-04 DD step 24353499 load imb.: force 17.1% Step Time Lambda 24353500 487070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06891e+03 1.22919e+04 2.41367e+01 5.53435e+01 -9.17036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49670e+04 -1.53169e+04 -1.26547e+05 3.12188e+04 -9.53284e+04 Temperature Pressure (bar) Constr. rmsd 2.98623e+02 -3.87874e+01 1.93789e-04 DD step 24353999 load imb.: force 20.1% Step Time Lambda 24354000 487080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93992e+03 1.21993e+04 1.89214e+01 7.35565e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49731e+04 -1.51938e+04 -1.25993e+05 3.14808e+04 -9.45124e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 1.47346e+01 1.94980e-04 DD step 24354499 load imb.: force 19.2% Step Time Lambda 24354500 487090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93040e+03 1.22318e+04 3.35822e+01 6.79148e+01 -9.12178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52777e+04 -1.52386e+04 -1.26470e+05 3.17630e+04 -9.47074e+04 Temperature Pressure (bar) Constr. rmsd 3.03828e+02 3.71777e+01 2.04343e-04 DD step 24354999 load imb.: force 19.7% Step Time Lambda 24355000 487100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18205e+03 1.23981e+04 3.50289e+01 3.90455e+01 -9.12430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47141e+04 -1.53023e+04 -1.25605e+05 3.15418e+04 -9.40633e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 2.27234e+01 2.07893e-04 DD step 24355499 load imb.: force 22.9% Step Time Lambda 24355500 487110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91135e+03 1.20889e+04 3.65264e+01 6.89606e+01 -9.12538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41161e+04 -1.51329e+04 -1.25397e+05 3.19176e+04 -9.34794e+04 Temperature Pressure (bar) Constr. rmsd 3.05308e+02 -6.53100e+01 1.92010e-04 DD step 24355999 load imb.: force 20.7% Step Time Lambda 24356000 487120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82146e+03 1.20217e+04 4.50068e+01 4.52376e+01 -9.16857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45848e+04 -1.51392e+04 -1.26476e+05 3.16698e+04 -9.48065e+04 Temperature Pressure (bar) Constr. rmsd 3.02937e+02 7.06027e+01 1.89559e-04 DD step 24356499 load imb.: force 20.2% Step Time Lambda 24356500 487130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82351e+03 1.21372e+04 2.56832e+01 6.63160e+01 -9.05828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42816e+04 -1.51172e+04 -1.24929e+05 3.12195e+04 -9.37094e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 -4.95165e+01 1.99066e-04 DD step 24356999 load imb.: force 20.3% Step Time Lambda 24357000 487140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96783e+03 1.23209e+04 3.07788e+01 4.36653e+01 -9.06249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45758e+04 -1.52514e+04 -1.25089e+05 3.09172e+04 -9.41718e+04 Temperature Pressure (bar) Constr. rmsd 2.95738e+02 3.72506e+01 1.92199e-04 DD step 24357499 load imb.: force 20.2% Step Time Lambda 24357500 487150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01540e+03 1.23282e+04 2.75339e+01 5.85026e+01 -9.09528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47465e+04 -1.53379e+04 -1.25608e+05 3.15252e+04 -9.40823e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 -5.65909e+01 2.05199e-04 DD step 24357999 load imb.: force 21.3% Step Time Lambda 24358000 487160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02453e+03 1.22971e+04 2.94000e+01 4.29070e+01 -9.14413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47643e+04 -1.52466e+04 -1.26058e+05 3.08905e+04 -9.51678e+04 Temperature Pressure (bar) Constr. rmsd 2.95483e+02 -1.25844e+01 1.93150e-04 DD step 24358499 load imb.: force 20.1% Step Time Lambda 24358500 487170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14036e+03 1.25089e+04 3.59611e+01 6.23469e+01 -9.08545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49839e+04 -1.52591e+04 -1.25350e+05 3.17109e+04 -9.36390e+04 Temperature Pressure (bar) Constr. rmsd 3.03330e+02 -6.27929e+01 1.93847e-04 DD step 24358999 load imb.: force 19.5% Step Time Lambda 24359000 487180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09997e+03 1.23075e+04 4.77828e+01 8.96417e+01 -9.13563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44229e+04 -1.51087e+04 -1.25343e+05 3.12727e+04 -9.40703e+04 Temperature Pressure (bar) Constr. rmsd 2.99138e+02 4.41959e+01 1.92383e-04 DD step 24359499 load imb.: force 20.9% Step Time Lambda 24359500 487190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02715e+03 1.21136e+04 5.23517e+01 5.19138e+01 -9.06120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46273e+04 -1.51558e+04 -1.25150e+05 3.15741e+04 -9.35760e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 -1.66048e+01 1.97818e-04 DD step 24359999 load imb.: force 18.6% Step Time Lambda 24360000 487200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03376e+03 1.23592e+04 3.60868e+01 6.99186e+01 -9.11026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51583e+04 -1.52521e+04 -1.26014e+05 3.16197e+04 -9.43944e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 5.56239e+01 1.95210e-04 DD step 24360499 load imb.: force 22.1% Step Time Lambda 24360500 487210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94406e+03 1.24884e+04 3.10468e+01 6.41076e+01 -9.12851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48494e+04 -1.53389e+04 -1.25946e+05 3.12537e+04 -9.46922e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 -5.36020e+01 2.05805e-04 DD step 24360999 load imb.: force 18.4% Step Time Lambda 24361000 487220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07190e+03 1.20415e+04 1.94483e+01 5.30049e+01 -9.10319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45176e+04 -1.51155e+04 -1.25479e+05 3.13922e+04 -9.40870e+04 Temperature Pressure (bar) Constr. rmsd 3.00282e+02 8.09930e+01 1.94798e-04 DD step 24361499 load imb.: force 20.4% Step Time Lambda 24361500 487230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80450e+03 1.22120e+04 2.74462e+01 3.60305e+01 -9.10814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44489e+04 -1.50029e+04 -1.25453e+05 3.17826e+04 -9.36707e+04 Temperature Pressure (bar) Constr. rmsd 3.04016e+02 -1.21606e+02 1.86887e-04 DD step 24361999 load imb.: force 20.0% Step Time Lambda 24362000 487240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24025e+03 1.24385e+04 3.74653e+01 6.10342e+01 -9.11927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50689e+04 -1.53242e+04 -1.25809e+05 3.12414e+04 -9.45671e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 -4.16352e+01 1.92313e-04 DD step 24362499 load imb.: force 20.0% Step Time Lambda 24362500 487250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99996e+03 1.23498e+04 3.70670e+01 4.81406e+01 -9.12371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48663e+04 -1.52671e+04 -1.25935e+05 3.12376e+04 -9.46979e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -6.69283e+01 1.95793e-04 DD step 24362999 load imb.: force 17.8% Step Time Lambda 24363000 487260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05126e+03 1.22805e+04 3.44705e+01 9.49644e+01 -9.03929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48225e+04 -1.52636e+04 -1.25018e+05 3.14192e+04 -9.35986e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 2.96418e+01 2.00977e-04 DD step 24363499 load imb.: force 19.3% Step Time Lambda 24363500 487270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15881e+03 1.24803e+04 2.94159e+01 6.43671e+01 -9.12227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51212e+04 -1.54321e+04 -1.26043e+05 3.11432e+04 -9.48999e+04 Temperature Pressure (bar) Constr. rmsd 2.97900e+02 -1.35726e+02 1.95786e-04 DD step 24363999 load imb.: force 18.9% Step Time Lambda 24364000 487280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98907e+03 1.21985e+04 3.75337e+01 7.45394e+01 -9.14455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41600e+04 -1.52028e+04 -1.25509e+05 3.09734e+04 -9.45353e+04 Temperature Pressure (bar) Constr. rmsd 2.96276e+02 -2.23716e+02 1.91243e-04 DD step 24364499 load imb.: force 18.8% Step Time Lambda 24364500 487290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30976e+03 1.24879e+04 3.20891e+01 8.36982e+01 -9.13349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53740e+04 -1.55102e+04 -1.26306e+05 3.14629e+04 -9.48427e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 9.08938e+01 2.05345e-04 DD step 24364999 load imb.: force 17.6% Step Time Lambda 24365000 487300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07488e+03 1.21640e+04 4.77346e+01 8.23462e+01 -9.17124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51525e+04 -1.53088e+04 -1.26805e+05 3.14106e+04 -9.53941e+04 Temperature Pressure (bar) Constr. rmsd 3.00457e+02 -3.08600e+00 1.92455e-04 DD step 24365499 load imb.: force 18.7% Step Time Lambda 24365500 487310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13708e+03 1.21506e+04 2.99758e+01 6.41880e+01 -9.11190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49701e+04 -1.52677e+04 -1.25975e+05 3.12685e+04 -9.47063e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 1.20124e+01 1.94725e-04 DD step 24365999 load imb.: force 18.7% Step Time Lambda 24366000 487320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23380e+03 1.22871e+04 4.58181e+01 5.20182e+01 -9.14780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49024e+04 -1.52927e+04 -1.26054e+05 3.13893e+04 -9.46650e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 -5.43217e+01 1.95453e-04 DD step 24366499 load imb.: force 26.5% Step Time Lambda 24366500 487330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21176e+03 1.22725e+04 5.43610e+01 6.91490e+01 -9.16310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55015e+04 -1.53458e+04 -1.26871e+05 3.08699e+04 -9.60007e+04 Temperature Pressure (bar) Constr. rmsd 2.95285e+02 8.59676e+01 1.90910e-04 DD step 24366999 load imb.: force 21.1% Step Time Lambda 24367000 487340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94500e+03 1.23532e+04 4.34648e+01 5.79087e+01 -9.17136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47862e+04 -1.54117e+04 -1.26512e+05 3.13590e+04 -9.51529e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 1.91473e+00 1.93845e-04 DD step 24367499 load imb.: force 19.2% Step Time Lambda 24367500 487350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05311e+03 1.23151e+04 3.83447e+01 5.78214e+01 -9.04818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56115e+04 -1.53724e+04 -1.26001e+05 3.16344e+04 -9.43669e+04 Temperature Pressure (bar) Constr. rmsd 3.02599e+02 -1.32113e+01 1.95863e-04 DD step 24367999 load imb.: force 17.5% Step Time Lambda 24368000 487360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03366e+03 1.22188e+04 2.65232e+01 7.24072e+01 -9.09712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48195e+04 -1.51775e+04 -1.25617e+05 3.09013e+04 -9.47155e+04 Temperature Pressure (bar) Constr. rmsd 2.95586e+02 -4.20722e+01 1.84499e-04 DD step 24368499 load imb.: force 18.7% Step Time Lambda 24368500 487370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20497e+03 1.22639e+04 4.26054e+01 5.25070e+01 -9.11202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48399e+04 -1.51124e+04 -1.25509e+05 3.14635e+04 -9.40451e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 -4.41338e+01 1.96427e-04 DD step 24368999 load imb.: force 18.2% Step Time Lambda 24369000 487380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15372e+03 1.24803e+04 3.77410e+01 5.78056e+01 -9.07546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56106e+04 -1.54087e+04 -1.26044e+05 3.19068e+04 -9.41376e+04 Temperature Pressure (bar) Constr. rmsd 3.05204e+02 4.99522e+01 2.08472e-04 DD step 24369499 load imb.: force 20.1% Step Time Lambda 24369500 487390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99152e+03 1.23494e+04 3.53108e+01 4.88842e+01 -9.10103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50406e+04 -1.52661e+04 -1.25892e+05 3.15565e+04 -9.43353e+04 Temperature Pressure (bar) Constr. rmsd 3.01854e+02 2.81707e+01 1.93982e-04 DD step 24369999 load imb.: force 22.6% Step Time Lambda 24370000 487400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96355e+03 1.22244e+04 3.27992e+01 8.45093e+01 -9.11785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49310e+04 -1.51224e+04 -1.25927e+05 3.12245e+04 -9.47021e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 -1.60567e+00 1.85481e-04 DD step 24370499 load imb.: force 19.0% Step Time Lambda 24370500 487410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97603e+03 1.21721e+04 2.06895e+01 5.31329e+01 -9.09142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44075e+04 -1.52826e+04 -1.25382e+05 3.10974e+04 -9.42850e+04 Temperature Pressure (bar) Constr. rmsd 2.97462e+02 -7.08827e+01 1.97972e-04 DD step 24370999 load imb.: force 21.3% Step Time Lambda 24371000 487420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26750e+03 1.22326e+04 4.80656e+01 7.47209e+01 -9.12734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47337e+04 -1.52720e+04 -1.25656e+05 3.10497e+04 -9.46065e+04 Temperature Pressure (bar) Constr. rmsd 2.97005e+02 -4.46910e+01 2.01767e-04 DD step 24371499 load imb.: force 19.8% Step Time Lambda 24371500 487430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08820e+03 1.21115e+04 2.93315e+01 8.45425e+01 -9.08537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47367e+04 -1.51924e+04 -1.25469e+05 3.14353e+04 -9.40339e+04 Temperature Pressure (bar) Constr. rmsd 3.00694e+02 5.59943e+00 1.88592e-04 DD step 24371999 load imb.: force 21.9% Step Time Lambda 24372000 487440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11413e+03 1.23257e+04 2.89827e+01 7.54729e+01 -9.11317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45198e+04 -1.51659e+04 -1.25273e+05 3.12535e+04 -9.40195e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 -7.28950e+01 1.86069e-04 DD step 24372499 load imb.: force 20.5% Step Time Lambda 24372500 487450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03845e+03 1.21644e+04 2.61138e+01 5.68109e+01 -9.12259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43205e+04 -1.51755e+04 -1.25436e+05 3.15263e+04 -9.39098e+04 Temperature Pressure (bar) Constr. rmsd 3.01565e+02 3.91733e+01 1.87589e-04 DD step 24372999 load imb.: force 22.4% Step Time Lambda 24373000 487460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93231e+03 1.21530e+04 3.71556e+01 6.95931e+01 -9.09864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51412e+04 -1.51937e+04 -1.26129e+05 3.11086e+04 -9.50207e+04 Temperature Pressure (bar) Constr. rmsd 2.97569e+02 5.71042e+01 1.87903e-04 DD step 24373499 load imb.: force 19.5% Step Time Lambda 24373500 487470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12424e+03 1.23267e+04 4.04158e+01 5.14599e+01 -9.06544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49342e+04 -1.52502e+04 -1.25296e+05 3.16136e+04 -9.36822e+04 Temperature Pressure (bar) Constr. rmsd 3.02400e+02 -2.33283e+01 1.96511e-04 DD step 24373999 load imb.: force 20.3% Step Time Lambda 24374000 487480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96977e+03 1.23732e+04 3.53820e+01 5.81361e+01 -9.11204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53925e+04 -1.52631e+04 -1.26340e+05 3.14901e+04 -9.48494e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 9.03902e+01 1.99586e-04 DD step 24374499 load imb.: force 17.5% Step Time Lambda 24374500 487490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11258e+03 1.23030e+04 3.46606e+01 7.09100e+01 -9.14258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51598e+04 -1.52359e+04 -1.26300e+05 3.08554e+04 -9.54449e+04 Temperature Pressure (bar) Constr. rmsd 2.95147e+02 3.82041e+01 1.89462e-04 DD step 24374999 load imb.: force 19.6% Step Time Lambda 24375000 487500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08746e+03 1.23912e+04 3.83620e+01 7.05488e+01 -9.08424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49544e+04 -1.53577e+04 -1.25567e+05 3.08525e+04 -9.47144e+04 Temperature Pressure (bar) Constr. rmsd 2.95119e+02 -3.13480e+01 1.94416e-04 DD step 24375499 load imb.: force 17.8% Step Time Lambda 24375500 487510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03561e+03 1.23626e+04 4.12730e+01 5.17018e+01 -9.14536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49491e+04 -1.52450e+04 -1.26156e+05 3.16097e+04 -9.45467e+04 Temperature Pressure (bar) Constr. rmsd 3.02362e+02 5.58743e+01 1.87968e-04 DD step 24375999 load imb.: force 19.2% Step Time Lambda 24376000 487520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12203e+03 1.23766e+04 2.37235e+01 7.65696e+01 -9.09600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41007e+04 -1.52736e+04 -1.24735e+05 3.12899e+04 -9.34454e+04 Temperature Pressure (bar) Constr. rmsd 2.99303e+02 1.83477e+01 2.04029e-04 DD step 24376499 load imb.: force 19.9% Step Time Lambda 24376500 487530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12974e+03 1.22296e+04 3.84166e+01 6.04384e+01 -9.10899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48396e+04 -1.53218e+04 -1.25793e+05 3.11507e+04 -9.46423e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 3.26807e+00 1.87521e-04 DD step 24376999 load imb.: force 19.5% Step Time Lambda 24377000 487540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16607e+03 1.24057e+04 3.20978e+01 8.19958e+01 -9.10209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50268e+04 -1.52859e+04 -1.25648e+05 3.13331e+04 -9.43146e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 4.95622e+01 1.98398e-04 DD step 24377499 load imb.: force 19.1% Step Time Lambda 24377500 487550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89840e+03 1.22974e+04 2.47768e+01 7.48192e+01 -9.10867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43076e+04 -1.51301e+04 -1.25229e+05 3.12867e+04 -9.39423e+04 Temperature Pressure (bar) Constr. rmsd 2.99273e+02 8.32906e+01 1.93750e-04 DD step 24377999 load imb.: force 19.3% Step Time Lambda 24378000 487560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84548e+03 1.24290e+04 3.81797e+01 6.91194e+01 -9.09991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47544e+04 -1.53240e+04 -1.25696e+05 3.17870e+04 -9.39087e+04 Temperature Pressure (bar) Constr. rmsd 3.04058e+02 -1.11790e+01 1.99197e-04 DD step 24378499 load imb.: force 17.2% Step Time Lambda 24378500 487570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16242e+03 1.23679e+04 2.34275e+01 7.31268e+01 -9.14592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47818e+04 -1.51472e+04 -1.25761e+05 3.15732e+04 -9.41881e+04 Temperature Pressure (bar) Constr. rmsd 3.02013e+02 4.57306e+00 2.03907e-04 DD step 24378999 load imb.: force 21.1% Step Time Lambda 24379000 487580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99451e+03 1.22649e+04 1.77828e+01 5.38041e+01 -9.09690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45703e+04 -1.52288e+04 -1.25437e+05 3.13570e+04 -9.40800e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 4.71481e+00 1.95052e-04 DD step 24379499 load imb.: force 19.2% Step Time Lambda 24379500 487590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12912e+03 1.21600e+04 5.12942e+01 6.94488e+01 -9.17323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47228e+04 -1.52328e+04 -1.26278e+05 3.13978e+04 -9.48802e+04 Temperature Pressure (bar) Constr. rmsd 3.00335e+02 4.09634e+01 1.97107e-04 DD step 24379999 load imb.: force 19.2% Step Time Lambda 24380000 487600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98911e+03 1.23907e+04 2.57715e+01 5.93996e+01 -9.15328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48898e+04 -1.53420e+04 -1.26300e+05 3.14052e+04 -9.48943e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 -2.86828e+01 1.98218e-04 DD step 24380499 load imb.: force 18.8% Step Time Lambda 24380500 487610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89228e+03 1.21003e+04 2.97843e+01 7.56782e+01 -9.12224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44928e+04 -1.51605e+04 -1.25778e+05 3.12008e+04 -9.45768e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 -4.88222e+01 1.82901e-04 DD step 24380999 load imb.: force 19.5% Step Time Lambda 24381000 487620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93746e+03 1.22090e+04 4.00405e+01 5.17359e+01 -9.14404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48468e+04 -1.51256e+04 -1.26175e+05 3.14602e+04 -9.47144e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 4.79455e+01 1.97000e-04 DD step 24381499 load imb.: force 17.5% Step Time Lambda 24381500 487630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92434e+03 1.22414e+04 3.24545e+01 4.83341e+01 -9.07769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48945e+04 -1.51914e+04 -1.25616e+05 3.20349e+04 -9.35813e+04 Temperature Pressure (bar) Constr. rmsd 3.06430e+02 9.22747e+01 1.92681e-04 DD step 24381999 load imb.: force 21.8% Step Time Lambda 24382000 487640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94099e+03 1.23006e+04 3.28993e+01 7.05612e+01 -9.16136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39654e+04 -1.51781e+04 -1.25412e+05 3.14899e+04 -9.39221e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 -7.51178e+01 1.99881e-04 DD step 24382499 load imb.: force 18.1% Step Time Lambda 24382500 487650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08723e+03 1.23244e+04 3.91017e+01 5.46522e+01 -9.13242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43726e+04 -1.51418e+04 -1.25333e+05 3.14903e+04 -9.38430e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 -6.03372e+01 1.94442e-04 DD step 24382999 load imb.: force 18.4% Step Time Lambda 24383000 487660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14349e+03 1.21362e+04 2.09918e+01 6.57762e+01 -9.14903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44320e+04 -1.53347e+04 -1.25891e+05 3.13335e+04 -9.45572e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 1.11046e+01 1.99548e-04 DD step 24383499 load imb.: force 18.7% Step Time Lambda 24383500 487670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10362e+03 1.20790e+04 3.55281e+01 4.49132e+01 -9.13810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48548e+04 -1.51662e+04 -1.26139e+05 3.12189e+04 -9.49201e+04 Temperature Pressure (bar) Constr. rmsd 2.98624e+02 8.73090e+01 2.02641e-04 DD step 24383999 load imb.: force 21.4% Step Time Lambda 24384000 487680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94703e+03 1.21961e+04 2.87495e+01 4.55874e+01 -9.12518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46146e+04 -1.51757e+04 -1.25825e+05 3.12720e+04 -9.45527e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 1.01611e+02 2.01035e-04 DD step 24384499 load imb.: force 19.4% Step Time Lambda 24384500 487690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96285e+03 1.23275e+04 2.31211e+01 4.77150e+01 -9.14617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42929e+04 -1.52982e+04 -1.25692e+05 3.17832e+04 -9.39084e+04 Temperature Pressure (bar) Constr. rmsd 3.04022e+02 -4.94307e+01 2.02035e-04 DD step 24384999 load imb.: force 18.3% Step Time Lambda 24385000 487700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13380e+03 1.25176e+04 4.00968e+01 7.28314e+01 -9.12122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48836e+04 -1.53565e+04 -1.25688e+05 3.12681e+04 -9.44198e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 -4.32823e+01 1.88926e-04 DD step 24385499 load imb.: force 19.7% Step Time Lambda 24385500 487710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05406e+03 1.23908e+04 4.84507e+01 1.29942e+02 -9.13737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52448e+04 -1.51680e+04 -1.26163e+05 3.15227e+04 -9.46405e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 -5.99237e+01 1.87556e-04 DD step 24385999 load imb.: force 20.5% Step Time Lambda 24386000 487720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06253e+03 1.20884e+04 2.95033e+01 8.00487e+01 -9.09119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49190e+04 -1.51105e+04 -1.25681e+05 3.17004e+04 -9.39806e+04 Temperature Pressure (bar) Constr. rmsd 3.03230e+02 1.16876e+00 1.91617e-04 DD step 24386499 load imb.: force 20.5% Step Time Lambda 24386500 487730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98222e+03 1.23561e+04 3.75878e+01 6.74346e+01 -9.07995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46932e+04 -1.52367e+04 -1.25286e+05 3.15202e+04 -9.37658e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 5.46580e+01 1.93088e-04 DD step 24386999 load imb.: force 18.7% Step Time Lambda 24387000 487740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06929e+03 1.22793e+04 3.99104e+01 6.49567e+01 -9.05696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49118e+04 -1.52504e+04 -1.25278e+05 3.12014e+04 -9.40769e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 -9.12824e+01 1.99847e-04 DD step 24387499 load imb.: force 20.0% Step Time Lambda 24387500 487750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06160e+03 1.23970e+04 2.20607e+01 8.40333e+01 -9.12623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50723e+04 -1.51989e+04 -1.25969e+05 3.10143e+04 -9.49545e+04 Temperature Pressure (bar) Constr. rmsd 2.96667e+02 -3.15045e+01 1.95645e-04 DD step 24387999 load imb.: force 21.5% Step Time Lambda 24388000 487760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90555e+03 1.21769e+04 2.38984e+01 9.56144e+01 -9.11545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43622e+04 -1.51576e+04 -1.25472e+05 3.15221e+04 -9.39502e+04 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 2.06405e+01 1.99854e-04 DD step 24388499 load imb.: force 22.0% Step Time Lambda 24388500 487770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05214e+03 1.22865e+04 3.85465e+01 8.25665e+01 -9.13490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40895e+04 -1.51376e+04 -1.25116e+05 3.14676e+04 -9.36487e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 -5.22845e+01 2.00322e-04 DD step 24388999 load imb.: force 18.8% Step Time Lambda 24389000 487780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08879e+03 1.22771e+04 4.28517e+01 5.64063e+01 -9.06245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47371e+04 -1.52985e+04 -1.25195e+05 3.12266e+04 -9.39683e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 1.58797e+01 1.89813e-04 DD step 24389499 load imb.: force 19.8% Step Time Lambda 24389500 487790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03767e+03 1.21731e+04 2.70849e+01 5.50387e+01 -9.11180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43852e+04 -1.51330e+04 -1.25343e+05 3.13428e+04 -9.40006e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 -2.18551e+01 2.03105e-04 DD step 24389999 load imb.: force 17.6% Step Time Lambda 24390000 487800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07017e+03 1.24736e+04 3.23696e+01 5.69680e+01 -9.12202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49537e+04 -1.52149e+04 -1.25756e+05 3.14020e+04 -9.43538e+04 Temperature Pressure (bar) Constr. rmsd 3.00375e+02 -1.29203e+01 1.99036e-04 DD step 24390499 load imb.: force 19.8% Step Time Lambda 24390500 487810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22109e+03 1.23607e+04 3.65086e+01 5.17302e+01 -9.11851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48745e+04 -1.52082e+04 -1.25598e+05 3.11450e+04 -9.44528e+04 Temperature Pressure (bar) Constr. rmsd 2.97917e+02 5.05961e+01 1.93207e-04 DD step 24390999 load imb.: force 20.2% Step Time Lambda 24391000 487820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00749e+03 1.19484e+04 4.16919e+01 5.12800e+01 -9.08974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48345e+04 -1.50968e+04 -1.25780e+05 3.10420e+04 -9.47378e+04 Temperature Pressure (bar) Constr. rmsd 2.96932e+02 -2.64027e+01 2.07992e-04 DD step 24391499 load imb.: force 19.1% Step Time Lambda 24391500 487830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89550e+03 1.21957e+04 4.86716e+01 5.22849e+01 -9.06148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48441e+04 -1.53945e+04 -1.25661e+05 3.13782e+04 -9.42830e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 -3.25300e+01 1.94954e-04 DD step 24391999 load imb.: force 21.1% Step Time Lambda 24392000 487840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86325e+03 1.23366e+04 4.57544e+01 4.99586e+01 -9.12281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50225e+04 -1.53027e+04 -1.26258e+05 3.11470e+04 -9.51108e+04 Temperature Pressure (bar) Constr. rmsd 2.97936e+02 2.48088e+01 1.87939e-04 DD step 24392499 load imb.: force 18.3% Step Time Lambda 24392500 487850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09948e+03 1.20396e+04 4.13999e+01 7.70785e+01 -9.09728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43627e+04 -1.52851e+04 -1.25363e+05 3.14827e+04 -9.38804e+04 Temperature Pressure (bar) Constr. rmsd 3.01147e+02 -1.81599e+01 2.06303e-04 DD step 24392999 load imb.: force 18.0% Step Time Lambda 24393000 487860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98750e+03 1.23743e+04 3.60455e+01 5.53488e+01 -9.07104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48700e+04 -1.52226e+04 -1.25350e+05 3.11212e+04 -9.42286e+04 Temperature Pressure (bar) Constr. rmsd 2.97690e+02 5.42922e+00 1.97918e-04 DD step 24393499 load imb.: force 18.4% Step Time Lambda 24393500 487870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91594e+03 1.21788e+04 2.62281e+01 5.09097e+01 -9.11168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50555e+04 -1.51836e+04 -1.26184e+05 3.09636e+04 -9.52204e+04 Temperature Pressure (bar) Constr. rmsd 2.96182e+02 1.28347e+01 2.01059e-04 DD step 24393999 load imb.: force 18.6% Step Time Lambda 24394000 487880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12424e+03 1.23964e+04 2.24601e+01 7.36071e+01 -9.12126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45931e+04 -1.53578e+04 -1.25547e+05 3.07400e+04 -9.48068e+04 Temperature Pressure (bar) Constr. rmsd 2.94043e+02 -8.77518e+01 2.07517e-04 DD step 24394499 load imb.: force 21.9% Step Time Lambda 24394500 487890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18123e+03 1.23140e+04 2.81769e+01 8.04751e+01 -9.12834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46523e+04 -1.53070e+04 -1.25639e+05 3.08833e+04 -9.47555e+04 Temperature Pressure (bar) Constr. rmsd 2.95414e+02 1.11743e+01 1.95029e-04 DD step 24394999 load imb.: force 18.6% Step Time Lambda 24395000 487900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19469e+03 1.24344e+04 3.47322e+01 6.56294e+01 -9.11490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51702e+04 -1.53441e+04 -1.25934e+05 3.15370e+04 -9.43969e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 1.99720e+01 1.91575e-04 DD step 24395499 load imb.: force 19.8% Step Time Lambda 24395500 487910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10054e+03 1.22454e+04 4.63303e+01 3.73283e+01 -9.10374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48266e+04 -1.52331e+04 -1.25667e+05 3.08482e+04 -9.48193e+04 Temperature Pressure (bar) Constr. rmsd 2.95078e+02 1.43067e+01 1.93108e-04 DD step 24395999 load imb.: force 23.0% Step Time Lambda 24396000 487920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04840e+03 1.21673e+04 3.12699e+01 5.65445e+01 -9.10516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49891e+04 -1.51812e+04 -1.25918e+05 3.16462e+04 -9.42723e+04 Temperature Pressure (bar) Constr. rmsd 3.02711e+02 -3.17888e+00 1.92170e-04 DD step 24396499 load imb.: force 18.5% Step Time Lambda 24396500 487930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06954e+03 1.22037e+04 3.39938e+01 5.71673e+01 -9.10508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47575e+04 -1.51606e+04 -1.25605e+05 3.12980e+04 -9.43066e+04 Temperature Pressure (bar) Constr. rmsd 2.99381e+02 -4.21597e+01 2.01979e-04 DD step 24396999 load imb.: force 21.0% Step Time Lambda 24397000 487940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08183e+03 1.21172e+04 3.29000e+01 6.66158e+01 -9.07129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46973e+04 -1.50968e+04 -1.25208e+05 3.17102e+04 -9.34982e+04 Temperature Pressure (bar) Constr. rmsd 3.03324e+02 -5.70585e+01 1.96733e-04 DD step 24397499 load imb.: force 18.4% Step Time Lambda 24397500 487950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96196e+03 1.20942e+04 3.71309e+01 5.57306e+01 -9.07774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44739e+04 -1.51126e+04 -1.25215e+05 3.13201e+04 -9.38948e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 4.22384e+01 2.05548e-04 DD step 24397999 load imb.: force 18.6% Step Time Lambda 24398000 487960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21846e+03 1.22679e+04 2.84406e+01 4.55769e+01 -9.14105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44025e+04 -1.54155e+04 -1.25668e+05 3.17581e+04 -9.39102e+04 Temperature Pressure (bar) Constr. rmsd 3.03781e+02 -7.76166e+00 1.99478e-04 DD step 24398499 load imb.: force 20.5% Step Time Lambda 24398500 487970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13627e+03 1.22458e+04 2.56625e+01 5.78692e+01 -9.11777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46132e+04 -1.53329e+04 -1.25658e+05 3.11770e+04 -9.44812e+04 Temperature Pressure (bar) Constr. rmsd 2.98223e+02 7.85303e+01 1.96568e-04 DD step 24398999 load imb.: force 23.7% Step Time Lambda 24399000 487980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09585e+03 1.23266e+04 2.72617e+01 9.14502e+01 -9.06003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54584e+04 -1.52850e+04 -1.25803e+05 3.13627e+04 -9.44399e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 2.62270e+01 2.03879e-04 DD step 24399499 load imb.: force 19.6% Step Time Lambda 24399500 487990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00273e+03 1.22454e+04 3.73780e+01 6.94254e+01 -9.10612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48541e+04 -1.51430e+04 -1.25703e+05 3.16237e+04 -9.40796e+04 Temperature Pressure (bar) Constr. rmsd 3.02496e+02 2.92851e+01 2.02305e-04 DD step 24399999 load imb.: force 24.0% Step Time Lambda 24400000 488000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03012e+03 1.23966e+04 2.23359e+01 5.12217e+01 -9.09859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46981e+04 -1.52368e+04 -1.25421e+05 3.08535e+04 -9.45670e+04 Temperature Pressure (bar) Constr. rmsd 2.95129e+02 9.10260e+01 1.95570e-04 DD step 24400499 load imb.: force 17.1% Step Time Lambda 24400500 488010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93359e+03 1.23118e+04 2.58402e+01 4.56319e+01 -9.09389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50375e+04 -1.53287e+04 -1.25988e+05 3.10380e+04 -9.49501e+04 Temperature Pressure (bar) Constr. rmsd 2.96894e+02 -3.61922e+01 2.00943e-04 DD step 24400999 load imb.: force 19.6% Step Time Lambda 24401000 488020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87882e+03 1.22929e+04 2.54200e+01 5.58423e+01 -9.09287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47198e+04 -1.50853e+04 -1.25481e+05 3.11836e+04 -9.42972e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 2.16155e+00 1.86339e-04 DD step 24401499 load imb.: force 23.7% Step Time Lambda 24401500 488030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05846e+03 1.22961e+04 3.39024e+01 6.93390e+01 -9.08609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46764e+04 -1.52436e+04 -1.25323e+05 3.15612e+04 -9.37619e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 -8.24388e-01 1.96824e-04 DD step 24401999 load imb.: force 18.2% Step Time Lambda 24402000 488040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16490e+03 1.21324e+04 3.40562e+01 7.99049e+01 -9.11777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48625e+04 -1.52165e+04 -1.25845e+05 3.14701e+04 -9.43753e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 4.01947e+01 2.08292e-04 DD step 24402499 load imb.: force 18.6% Step Time Lambda 24402500 488050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06114e+03 1.23267e+04 3.35043e+01 7.21166e+01 -9.10215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54591e+04 -1.52253e+04 -1.26212e+05 3.14081e+04 -9.48043e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 6.02738e+01 1.96431e-04 DD step 24402999 load imb.: force 19.3% Step Time Lambda 24403000 488060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00349e+03 1.22617e+04 2.34824e+01 3.76080e+01 -9.08870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45433e+04 -1.51883e+04 -1.25292e+05 3.09230e+04 -9.43693e+04 Temperature Pressure (bar) Constr. rmsd 2.95794e+02 1.47482e+01 1.98607e-04 DD step 24403499 load imb.: force 19.7% Step Time Lambda 24403500 488070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00551e+03 1.22351e+04 2.62873e+01 4.53463e+01 -9.07152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49647e+04 -1.52879e+04 -1.25656e+05 3.12586e+04 -9.43970e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 1.40970e+01 2.00556e-04 DD step 24403999 load imb.: force 16.6% Step Time Lambda 24404000 488080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13628e+03 1.21065e+04 2.39575e+01 5.69510e+01 -9.04247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40630e+04 -1.52491e+04 -1.24413e+05 3.11440e+04 -9.32691e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 -2.66586e+01 1.93498e-04 DD step 24404499 load imb.: force 19.7% Step Time Lambda 24404500 488090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11129e+03 1.23827e+04 2.63349e+01 5.34677e+01 -9.09616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47187e+04 -1.53503e+04 -1.25457e+05 3.11859e+04 -9.42710e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 -5.49722e+01 1.87137e-04 DD step 24404999 load imb.: force 22.2% Step Time Lambda 24405000 488100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21272e+03 1.22086e+04 2.12274e+01 5.41179e+01 -9.13789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44035e+04 -1.51957e+04 -1.25481e+05 3.17177e+04 -9.37637e+04 Temperature Pressure (bar) Constr. rmsd 3.03395e+02 -1.15255e+01 2.01617e-04 DD step 24405499 load imb.: force 19.6% Step Time Lambda 24405500 488110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29253e+03 1.21936e+04 3.22239e+01 8.65274e+01 -9.11522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46108e+04 -1.53931e+04 -1.25551e+05 3.16418e+04 -9.39094e+04 Temperature Pressure (bar) Constr. rmsd 3.02669e+02 5.85268e+01 2.00870e-04 DD step 24405999 load imb.: force 17.5% Step Time Lambda 24406000 488120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93085e+03 1.23502e+04 3.92182e+01 7.46585e+01 -9.12736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46102e+04 -1.52943e+04 -1.25783e+05 3.17026e+04 -9.40805e+04 Temperature Pressure (bar) Constr. rmsd 3.03251e+02 -1.41474e+01 1.94784e-04 DD step 24406499 load imb.: force 22.9% Step Time Lambda 24406500 488130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11997e+03 1.23359e+04 2.48677e+01 7.10857e+01 -9.07232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48028e+04 -1.53111e+04 -1.25285e+05 3.12263e+04 -9.40589e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 3.54716e+00 1.97712e-04 DD step 24406999 load imb.: force 20.2% Step Time Lambda 24407000 488140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21382e+03 1.23826e+04 4.02337e+01 5.37052e+01 -9.10686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52978e+04 -1.53389e+04 -1.26015e+05 3.07416e+04 -9.52732e+04 Temperature Pressure (bar) Constr. rmsd 2.94058e+02 7.60339e+01 1.87806e-04 DD step 24407499 load imb.: force 22.5% Step Time Lambda 24407500 488150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02053e+03 1.24148e+04 3.10315e+01 5.87719e+01 -9.12732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43972e+04 -1.53324e+04 -1.25478e+05 3.13928e+04 -9.40850e+04 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 -4.79281e+01 1.98915e-04 DD step 24407999 load imb.: force 19.2% Step Time Lambda 24408000 488160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14999e+03 1.21999e+04 2.36513e+01 6.64356e+01 -9.11244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41865e+04 -1.52494e+04 -1.25120e+05 3.09427e+04 -9.41777e+04 Temperature Pressure (bar) Constr. rmsd 2.95982e+02 -3.19904e+01 1.94476e-04 DD step 24408499 load imb.: force 18.4% Step Time Lambda 24408500 488170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73737e+03 1.20903e+04 3.29263e+01 6.17051e+01 -9.11216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46863e+04 -1.50756e+04 -1.25961e+05 3.14719e+04 -9.44893e+04 Temperature Pressure (bar) Constr. rmsd 3.01044e+02 1.91164e+01 2.00918e-04 DD step 24408999 load imb.: force 17.8% Step Time Lambda 24409000 488180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07882e+03 1.24030e+04 3.26075e+01 6.13127e+01 -9.08300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57291e+04 -1.53638e+04 -1.26347e+05 3.17454e+04 -9.46018e+04 Temperature Pressure (bar) Constr. rmsd 3.03660e+02 9.93553e+01 1.87361e-04 DD step 24409499 load imb.: force 19.0% Step Time Lambda 24409500 488190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07538e+03 1.21566e+04 2.31287e+01 5.49029e+01 -9.14269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39551e+04 -1.51970e+04 -1.25269e+05 3.15790e+04 -9.36900e+04 Temperature Pressure (bar) Constr. rmsd 3.02068e+02 -3.42597e+01 1.99013e-04 DD step 24409999 load imb.: force 17.5% Step Time Lambda 24410000 488200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91836e+03 1.22865e+04 2.65369e+01 7.34662e+01 -9.12581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50736e+04 -1.53270e+04 -1.26354e+05 3.12750e+04 -9.50789e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 1.98097e+01 1.93395e-04 DD step 24410499 load imb.: force 17.6% Step Time Lambda 24410500 488210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17699e+03 1.24086e+04 2.36390e+01 7.70786e+01 -9.07562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52438e+04 -1.53830e+04 -1.25697e+05 3.16173e+04 -9.40794e+04 Temperature Pressure (bar) Constr. rmsd 3.02434e+02 1.01629e+02 2.05605e-04 DD step 24410999 load imb.: force 25.5% Step Time Lambda 24411000 488220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03546e+03 1.22011e+04 3.74187e+01 5.76538e+01 -9.16971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48103e+04 -1.52979e+04 -1.26474e+05 3.07019e+04 -9.57718e+04 Temperature Pressure (bar) Constr. rmsd 2.93678e+02 -5.45438e+00 1.89649e-04 DD step 24411499 load imb.: force 21.7% Step Time Lambda 24411500 488230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13731e+03 1.22114e+04 2.29240e+01 8.41598e+01 -9.11858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49224e+04 -1.52467e+04 -1.25899e+05 3.12156e+04 -9.46835e+04 Temperature Pressure (bar) Constr. rmsd 2.98592e+02 -4.06817e+01 1.85530e-04 DD step 24411999 load imb.: force 18.4% Step Time Lambda 24412000 488240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24697e+03 1.22353e+04 2.00066e+01 6.77808e+01 -9.14396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45003e+04 -1.52142e+04 -1.25584e+05 3.11821e+04 -9.44020e+04 Temperature Pressure (bar) Constr. rmsd 2.98272e+02 4.53079e+01 1.91345e-04 DD step 24412499 load imb.: force 23.8% Step Time Lambda 24412500 488250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13101e+03 1.22936e+04 3.57181e+01 4.75257e+01 -9.11577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52578e+04 -1.52396e+04 -1.26147e+05 3.18570e+04 -9.42902e+04 Temperature Pressure (bar) Constr. rmsd 3.04728e+02 1.49283e+01 2.13245e-04 DD step 24412999 load imb.: force 19.8% Step Time Lambda 24413000 488260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92287e+03 1.23505e+04 2.96116e+01 8.44547e+01 -9.08371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51932e+04 -1.52716e+04 -1.25914e+05 3.10814e+04 -9.48331e+04 Temperature Pressure (bar) Constr. rmsd 2.97308e+02 -7.05355e+00 1.85012e-04 DD step 24413499 load imb.: force 18.2% Step Time Lambda 24413500 488270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09250e+03 1.21231e+04 3.09587e+01 7.04722e+01 -9.12044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50570e+04 -1.51694e+04 -1.26114e+05 3.15526e+04 -9.45612e+04 Temperature Pressure (bar) Constr. rmsd 3.01816e+02 8.42821e+01 1.90299e-04 DD step 24413999 load imb.: force 21.6% Step Time Lambda 24414000 488280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17157e+03 1.23060e+04 2.65768e+01 9.18177e+01 -9.16682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48286e+04 -1.52141e+04 -1.26115e+05 3.13241e+04 -9.47908e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 4.46412e+01 1.98173e-04 DD step 24414499 load imb.: force 18.7% Step Time Lambda 24414500 488290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20810e+03 1.20872e+04 2.50047e+01 5.98616e+01 -9.10330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48418e+04 -1.52633e+04 -1.25758e+05 3.11798e+04 -9.45782e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 1.00991e+02 1.90255e-04 DD step 24414999 load imb.: force 15.8% Step Time Lambda 24415000 488300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73881e+03 1.24531e+04 4.96748e+01 6.16764e+01 -9.11926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50957e+04 -1.52333e+04 -1.26218e+05 3.19320e+04 -9.42864e+04 Temperature Pressure (bar) Constr. rmsd 3.05445e+02 -2.61522e+01 2.01994e-04 DD step 24415499 load imb.: force 20.9% Step Time Lambda 24415500 488310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12141e+03 1.23824e+04 2.60978e+01 5.64904e+01 -9.13051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42598e+04 -1.52357e+04 -1.25214e+05 3.16868e+04 -9.35274e+04 Temperature Pressure (bar) Constr. rmsd 3.03100e+02 -2.82831e+01 2.00290e-04 DD step 24415999 load imb.: force 18.9% Step Time Lambda 24416000 488320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96416e+03 1.22766e+04 3.81576e+01 5.54097e+01 -9.07170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53284e+04 -1.53367e+04 -1.26048e+05 3.18195e+04 -9.42284e+04 Temperature Pressure (bar) Constr. rmsd 3.04369e+02 3.95146e+00 1.96757e-04 DD step 24416499 load imb.: force 18.1% Step Time Lambda 24416500 488330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09512e+03 1.22362e+04 2.17033e+01 7.19088e+01 -9.13690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48215e+04 -1.53591e+04 -1.26125e+05 3.13483e+04 -9.47764e+04 Temperature Pressure (bar) Constr. rmsd 2.99862e+02 4.56845e+01 1.89968e-04 DD step 24416999 load imb.: force 20.3% Step Time Lambda 24417000 488340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20425e+03 1.21331e+04 2.61753e+01 6.18257e+01 -9.13127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44333e+04 -1.52360e+04 -1.25557e+05 3.09831e+04 -9.45735e+04 Temperature Pressure (bar) Constr. rmsd 2.96368e+02 7.14764e+01 1.91802e-04 DD step 24417499 load imb.: force 20.7% Step Time Lambda 24417500 488350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21376e+03 1.24582e+04 2.67154e+01 6.52984e+01 -9.10502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45412e+04 -1.54922e+04 -1.25320e+05 3.11406e+04 -9.41790e+04 Temperature Pressure (bar) Constr. rmsd 2.97875e+02 -4.24884e+00 1.94499e-04 DD step 24417999 load imb.: force 21.1% Step Time Lambda 24418000 488360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14975e+03 1.21868e+04 3.43313e+01 4.36717e+01 -9.09919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48516e+04 -1.53169e+04 -1.25746e+05 3.14834e+04 -9.42625e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 9.52411e+01 1.97780e-04 DD step 24418499 load imb.: force 18.9% Step Time Lambda 24418500 488370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86523e+03 1.23271e+04 2.07619e+01 5.70361e+01 -9.06815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51563e+04 -1.52011e+04 -1.25769e+05 3.11067e+04 -9.46620e+04 Temperature Pressure (bar) Constr. rmsd 2.97550e+02 1.29701e+01 1.94348e-04 DD step 24418999 load imb.: force 18.4% Step Time Lambda 24419000 488380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02829e+03 1.24937e+04 1.65871e+01 4.75363e+01 -9.03867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52946e+04 -1.52650e+04 -1.25360e+05 3.10789e+04 -9.42813e+04 Temperature Pressure (bar) Constr. rmsd 2.97285e+02 4.51701e+01 1.96652e-04 DD step 24419499 load imb.: force 20.0% Step Time Lambda 24419500 488390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04812e+03 1.22888e+04 3.55189e+01 4.86290e+01 -9.08487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51182e+04 -1.52147e+04 -1.25760e+05 3.13613e+04 -9.43992e+04 Temperature Pressure (bar) Constr. rmsd 2.99986e+02 9.51191e+01 1.91807e-04 DD step 24419999 load imb.: force 18.6% Step Time Lambda 24420000 488400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96803e+03 1.23034e+04 1.39893e+01 6.84288e+01 -9.02503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52441e+04 -1.51670e+04 -1.25308e+05 3.13136e+04 -9.39939e+04 Temperature Pressure (bar) Constr. rmsd 2.99530e+02 -8.32861e+01 1.94117e-04 DD step 24420499 load imb.: force 16.6% Step Time Lambda 24420500 488410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15221e+03 1.22918e+04 2.82549e+01 4.41407e+01 -9.08322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44570e+04 -1.53538e+04 -1.25127e+05 3.13791e+04 -9.37475e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 6.64771e+01 1.96066e-04 DD step 24420999 load imb.: force 17.4% Step Time Lambda 24421000 488420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04195e+03 1.20626e+04 2.39203e+01 3.94034e+01 -9.06063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52638e+04 -1.52071e+04 -1.25909e+05 3.17370e+04 -9.41723e+04 Temperature Pressure (bar) Constr. rmsd 3.03580e+02 2.43734e+01 2.02888e-04 DD step 24421499 load imb.: force 18.9% Step Time Lambda 24421500 488430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09118e+03 1.23180e+04 3.17437e+01 5.02428e+01 -9.09040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47687e+04 -1.52258e+04 -1.25407e+05 3.10089e+04 -9.43985e+04 Temperature Pressure (bar) Constr. rmsd 2.96615e+02 -1.31150e+02 1.91304e-04 DD step 24421999 load imb.: force 19.5% Step Time Lambda 24422000 488440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08160e+03 1.21004e+04 4.19644e+01 4.93577e+01 -9.12306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41378e+04 -1.50141e+04 -1.25109e+05 3.13866e+04 -9.37226e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 6.80837e+01 2.08081e-04 DD step 24422499 load imb.: force 18.8% Step Time Lambda 24422500 488450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10011e+03 1.22249e+04 3.04645e+01 8.00626e+01 -9.10182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47723e+04 -1.52832e+04 -1.25638e+05 3.16662e+04 -9.39720e+04 Temperature Pressure (bar) Constr. rmsd 3.02902e+02 -3.84694e+01 1.91065e-04 DD step 24422999 load imb.: force 16.7% Step Time Lambda 24423000 488460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14950e+03 1.22355e+04 2.76293e+01 5.98829e+01 -9.10672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46777e+04 -1.52659e+04 -1.25538e+05 3.17997e+04 -9.37386e+04 Temperature Pressure (bar) Constr. rmsd 3.04180e+02 -2.74684e+01 1.88794e-04 DD step 24423499 load imb.: force 17.7% Step Time Lambda 24423500 488470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05482e+03 1.23930e+04 3.63186e+01 5.87650e+01 -9.08430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48028e+04 -1.52911e+04 -1.25394e+05 3.14697e+04 -9.39243e+04 Temperature Pressure (bar) Constr. rmsd 3.01023e+02 -1.52965e+01 1.96355e-04 DD step 24423999 load imb.: force 19.1% Step Time Lambda 24424000 488480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01880e+03 1.22598e+04 2.45642e+01 6.51525e+01 -9.12285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42307e+04 -1.52540e+04 -1.25345e+05 3.12655e+04 -9.40793e+04 Temperature Pressure (bar) Constr. rmsd 2.99070e+02 -5.69911e+01 1.91430e-04 DD step 24424499 load imb.: force 21.1% Step Time Lambda 24424500 488490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03878e+03 1.24359e+04 2.36029e+01 5.51818e+01 -9.17001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50887e+04 -1.53688e+04 -1.26604e+05 3.11671e+04 -9.54370e+04 Temperature Pressure (bar) Constr. rmsd 2.98128e+02 -5.77605e+01 1.95240e-04 DD step 24424999 load imb.: force 20.1% Step Time Lambda 24425000 488500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15604e+03 1.22667e+04 3.05095e+01 7.01653e+01 -9.11109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49145e+04 -1.52601e+04 -1.25762e+05 3.15631e+04 -9.41990e+04 Temperature Pressure (bar) Constr. rmsd 3.01916e+02 -1.38057e+01 1.93996e-04 DD step 24425499 load imb.: force 20.8% Step Time Lambda 24425500 488510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02887e+03 1.24081e+04 2.45999e+01 8.12833e+01 -9.13663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46404e+04 -1.53558e+04 -1.25820e+05 3.13067e+04 -9.45129e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 -4.77494e+01 1.91169e-04 DD step 24425999 load imb.: force 20.9% Step Time Lambda 24426000 488520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00844e+03 1.22890e+04 2.76343e+01 7.29227e+01 -9.12771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45783e+04 -1.51633e+04 -1.25621e+05 3.12038e+04 -9.44169e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 -3.53860e+01 1.98231e-04 DD step 24426499 load imb.: force 22.3% Step Time Lambda 24426500 488530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13664e+03 1.21768e+04 4.19881e+01 6.76778e+01 -9.17300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48192e+04 -1.53000e+04 -1.26426e+05 3.06933e+04 -9.57328e+04 Temperature Pressure (bar) Constr. rmsd 2.93596e+02 -5.33008e+01 1.90932e-04 DD step 24426999 load imb.: force 18.5% Step Time Lambda 24427000 488540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13878e+03 1.22620e+04 1.43977e+01 6.11873e+01 -9.13590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46210e+04 -1.52057e+04 -1.25709e+05 3.15350e+04 -9.41743e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 3.37978e+01 1.92915e-04 DD step 24427499 load imb.: force 16.8% Step Time Lambda 24427500 488550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94623e+03 1.20847e+04 3.08330e+01 7.81352e+01 -9.07557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44687e+04 -1.52147e+04 -1.25299e+05 3.14364e+04 -9.38628e+04 Temperature Pressure (bar) Constr. rmsd 3.00705e+02 2.81877e+01 1.95672e-04 DD step 24427999 load imb.: force 20.8% Step Time Lambda 24428000 488560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14310e+03 1.19839e+04 4.58183e+01 6.15181e+01 -9.17082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45337e+04 -1.51747e+04 -1.26182e+05 3.15220e+04 -9.46602e+04 Temperature Pressure (bar) Constr. rmsd 3.01523e+02 6.48547e+01 1.89317e-04 DD step 24428499 load imb.: force 17.5% Step Time Lambda 24428500 488570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03924e+03 1.21882e+04 2.39042e+01 8.91583e+01 -9.16156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43189e+04 -1.51529e+04 -1.25747e+05 3.07198e+04 -9.50270e+04 Temperature Pressure (bar) Constr. rmsd 2.93850e+02 5.62967e+01 1.85526e-04 DD step 24428999 load imb.: force 19.7% Step Time Lambda 24429000 488580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23598e+03 1.21702e+04 2.85678e+01 9.44919e+01 -9.13444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54092e+04 -1.53630e+04 -1.26587e+05 3.12091e+04 -9.53781e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 5.26805e-01 2.02718e-04 DD step 24429499 load imb.: force 18.2% Step Time Lambda 24429500 488590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03745e+03 1.22571e+04 3.23630e+01 7.21154e+01 -9.16279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51206e+04 -1.52373e+04 -1.26587e+05 3.11995e+04 -9.53872e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 2.75980e+01 1.90897e-04 DD step 24429999 load imb.: force 19.5% Step Time Lambda 24430000 488600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98463e+03 1.22686e+04 2.87138e+01 4.34611e+01 -9.12033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43595e+04 -1.51707e+04 -1.25408e+05 3.11247e+04 -9.42834e+04 Temperature Pressure (bar) Constr. rmsd 2.97723e+02 3.85532e+01 1.99480e-04 DD step 24430499 load imb.: force 21.4% Step Time Lambda 24430500 488610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93179e+03 1.23920e+04 3.76532e+01 5.39646e+01 -9.12363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52826e+04 -1.53532e+04 -1.26457e+05 3.14399e+04 -9.50169e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 1.15622e+02 1.83936e-04 DD step 24430999 load imb.: force 22.4% Step Time Lambda 24431000 488620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94141e+03 1.21168e+04 2.62340e+01 6.57286e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42943e+04 -1.51738e+04 -1.25594e+05 3.09728e+04 -9.46216e+04 Temperature Pressure (bar) Constr. rmsd 2.96270e+02 -1.59426e+02 1.92666e-04 DD step 24431499 load imb.: force 18.0% Step Time Lambda 24431500 488630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01908e+03 1.24320e+04 2.28974e+01 5.58270e+01 -9.12870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47422e+04 -1.52940e+04 -1.25793e+05 3.11228e+04 -9.46706e+04 Temperature Pressure (bar) Constr. rmsd 2.97704e+02 -1.10486e+02 2.06046e-04 DD step 24431999 load imb.: force 17.6% Step Time Lambda 24432000 488640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06526e+03 1.24767e+04 2.51818e+01 6.75887e+01 -9.10463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51060e+04 -1.54503e+04 -1.25968e+05 3.07989e+04 -9.51691e+04 Temperature Pressure (bar) Constr. rmsd 2.94606e+02 1.98977e+01 2.11946e-04 DD step 24432499 load imb.: force 17.9% Step Time Lambda 24432500 488650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99365e+03 1.22771e+04 2.70489e+01 5.71187e+01 -9.09409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54969e+04 -1.52828e+04 -1.26366e+05 3.13045e+04 -9.50613e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 1.91266e+01 1.99457e-04 DD step 24432999 load imb.: force 22.4% Step Time Lambda 24433000 488660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01965e+03 1.22161e+04 2.85886e+01 4.91009e+01 -9.09177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47129e+04 -1.50882e+04 -1.25405e+05 3.10645e+04 -9.43408e+04 Temperature Pressure (bar) Constr. rmsd 2.97147e+02 -9.60077e+01 1.95527e-04 DD step 24433499 load imb.: force 17.3% Step Time Lambda 24433500 488670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95883e+03 1.22276e+04 3.09891e+01 7.34671e+01 -9.11440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44617e+04 -1.50513e+04 -1.25366e+05 3.17392e+04 -9.36269e+04 Temperature Pressure (bar) Constr. rmsd 3.03601e+02 -2.76719e+01 1.98179e-04 DD step 24433999 load imb.: force 18.0% Step Time Lambda 24434000 488680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98508e+03 1.22126e+04 2.87233e+01 8.09128e+01 -9.15886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38821e+04 -1.51685e+04 -1.25332e+05 3.13911e+04 -9.39408e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 7.97744e+00 1.99642e-04 DD step 24434499 load imb.: force 22.0% Step Time Lambda 24434500 488690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29400e+03 1.23045e+04 2.25160e+01 6.67287e+01 -9.16417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45766e+04 -1.53767e+04 -1.25907e+05 3.16648e+04 -9.42425e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 9.21643e+01 2.20177e-04 DD step 24434999 load imb.: force 23.1% Step Time Lambda 24435000 488700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16416e+03 1.24822e+04 1.06612e+01 3.34294e+01 -9.10138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48925e+04 -1.53710e+04 -1.25587e+05 3.12311e+04 -9.43558e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 1.01206e+02 2.02543e-04 DD step 24435499 load imb.: force 20.5% Step Time Lambda 24435500 488710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97370e+03 1.22180e+04 2.44426e+01 5.09109e+01 -9.11010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41546e+04 -1.51417e+04 -1.25130e+05 3.14095e+04 -9.37207e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 2.69293e+00 2.03123e-04 DD step 24435999 load imb.: force 20.8% Step Time Lambda 24436000 488720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94164e+03 1.21741e+04 2.25007e+01 8.10911e+01 -9.15966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41794e+04 -1.52090e+04 -1.25766e+05 3.15991e+04 -9.41664e+04 Temperature Pressure (bar) Constr. rmsd 3.02261e+02 -9.85651e+01 1.90331e-04 DD step 24436499 load imb.: force 16.7% Step Time Lambda 24436500 488730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16617e+03 1.23573e+04 2.80054e+01 7.37408e+01 -9.11862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46113e+04 -1.52812e+04 -1.25453e+05 3.12430e+04 -9.42104e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 -1.33027e+00 1.89172e-04 DD step 24436999 load imb.: force 17.8% Step Time Lambda 24437000 488740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25689e+03 1.21999e+04 3.29074e+01 7.67563e+01 -9.08622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48949e+04 -1.53702e+04 -1.25561e+05 3.13368e+04 -9.42239e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 9.89792e+01 1.99746e-04 DD step 24437499 load imb.: force 22.2% Step Time Lambda 24437500 488750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16098e+03 1.23917e+04 2.22512e+01 6.12313e+01 -9.08695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44776e+04 -1.55679e+04 -1.25279e+05 3.15210e+04 -9.37579e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 -4.90208e+01 1.95421e-04 DD step 24437999 load imb.: force 21.0% Step Time Lambda 24438000 488760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28460e+03 1.21691e+04 2.78927e+01 4.52410e+01 -9.08179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48623e+04 -1.53819e+04 -1.25535e+05 3.14825e+04 -9.40528e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 5.52358e+01 1.94663e-04 DD step 24438499 load imb.: force 19.6% Step Time Lambda 24438500 488770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97630e+03 1.24306e+04 1.84460e+01 7.10969e+01 -9.02865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53071e+04 -1.53935e+04 -1.25491e+05 3.18339e+04 -9.36567e+04 Temperature Pressure (bar) Constr. rmsd 3.04507e+02 2.46625e+01 2.01917e-04 DD step 24438999 load imb.: force 19.0% Step Time Lambda 24439000 488780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17931e+03 1.21475e+04 1.05751e+01 7.04615e+01 -9.09105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51786e+04 -1.53217e+04 -1.26003e+05 3.17335e+04 -9.42694e+04 Temperature Pressure (bar) Constr. rmsd 3.03547e+02 3.11123e+01 1.94652e-04 DD step 24439499 load imb.: force 20.3% Step Time Lambda 24439500 488790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05566e+03 1.21099e+04 1.54360e+01 7.62950e+01 -9.06356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55015e+04 -1.52729e+04 -1.26153e+05 3.14700e+04 -9.46827e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 7.75797e+00 1.98930e-04 DD step 24439999 load imb.: force 18.5% Step Time Lambda 24440000 488800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36129e+03 1.23601e+04 3.37609e+01 6.37891e+01 -9.13026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42468e+04 -1.52050e+04 -1.24935e+05 3.17800e+04 -9.31555e+04 Temperature Pressure (bar) Constr. rmsd 3.03991e+02 -1.24167e+02 1.90029e-04 DD step 24440499 load imb.: force 20.4% Step Time Lambda 24440500 488810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04870e+03 1.21980e+04 2.58921e+01 6.34478e+01 -9.12439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44996e+04 -1.53070e+04 -1.25714e+05 3.13194e+04 -9.43951e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 -1.15201e+02 2.03126e-04 DD step 24440999 load imb.: force 19.5% Step Time Lambda 24441000 488820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08151e+03 1.23411e+04 1.63274e+01 5.93273e+01 -9.09329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48783e+04 -1.51755e+04 -1.25489e+05 3.14512e+04 -9.40373e+04 Temperature Pressure (bar) Constr. rmsd 3.00846e+02 8.72035e+00 2.00133e-04 DD step 24441499 load imb.: force 17.0% Step Time Lambda 24441500 488830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99295e+03 1.21078e+04 1.98281e+01 5.77771e+01 -9.12210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49390e+04 -1.52173e+04 -1.26199e+05 3.14268e+04 -9.47721e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 4.87684e+00 2.06279e-04 DD step 24441999 load imb.: force 23.0% Step Time Lambda 24442000 488840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98798e+03 1.22446e+04 2.24636e+01 4.80717e+01 -9.10626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54520e+04 -1.52008e+04 -1.26412e+05 3.15408e+04 -9.48715e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 -8.43992e+00 1.96075e-04 DD step 24442499 load imb.: force 19.3% Step Time Lambda 24442500 488850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04257e+03 1.24675e+04 3.23779e+01 6.47135e+01 -9.15229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51773e+04 -1.54209e+04 -1.26514e+05 3.12884e+04 -9.52256e+04 Temperature Pressure (bar) Constr. rmsd 2.99289e+02 -5.85692e+01 1.89628e-04 DD step 24442999 load imb.: force 25.7% Step Time Lambda 24443000 488860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04458e+03 1.21207e+04 2.69129e+01 5.83539e+01 -9.13351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46232e+04 -1.52609e+04 -1.25969e+05 3.11516e+04 -9.48170e+04 Temperature Pressure (bar) Constr. rmsd 2.97980e+02 -2.01580e+01 1.92552e-04 DD step 24443499 load imb.: force 20.1% Step Time Lambda 24443500 488870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01120e+03 1.21085e+04 3.23022e+01 6.07484e+01 -9.09609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44448e+04 -1.51497e+04 -1.25343e+05 3.16723e+04 -9.36703e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 -6.81596e+01 1.91335e-04 DD step 24443999 load imb.: force 19.8% Step Time Lambda 24444000 488880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92044e+03 1.21588e+04 4.60918e+01 7.50982e+01 -9.14441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43992e+04 -1.51313e+04 -1.25774e+05 3.16535e+04 -9.41207e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 5.78597e+01 1.94542e-04 DD step 24444499 load imb.: force 20.1% Step Time Lambda 24444500 488890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02403e+03 1.22450e+04 1.87809e+01 6.22281e+01 -9.15621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49736e+04 -1.52456e+04 -1.26431e+05 3.12034e+04 -9.52279e+04 Temperature Pressure (bar) Constr. rmsd 2.98476e+02 -1.88938e+01 1.95031e-04 DD step 24444999 load imb.: force 15.6% Step Time Lambda 24445000 488900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06984e+03 1.22676e+04 3.18476e+01 5.85851e+01 -9.07692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51680e+04 -1.52620e+04 -1.25771e+05 3.15572e+04 -9.42141e+04 Temperature Pressure (bar) Constr. rmsd 3.01860e+02 -7.42678e+01 1.89550e-04 DD step 24445499 load imb.: force 18.8% Step Time Lambda 24445500 488910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91967e+03 1.23926e+04 4.52543e+01 6.48958e+01 -9.13721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41664e+04 -1.51968e+04 -1.25313e+05 3.14997e+04 -9.38132e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 -5.68746e+01 2.01681e-04 DD step 24445999 load imb.: force 17.9% Step Time Lambda 24446000 488920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14479e+03 1.26234e+04 4.57078e+01 5.49197e+01 -9.10244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58686e+04 -1.54677e+04 -1.26492e+05 3.16293e+04 -9.48624e+04 Temperature Pressure (bar) Constr. rmsd 3.02550e+02 7.97446e+01 1.92897e-04 DD step 24446499 load imb.: force 17.3% Step Time Lambda 24446500 488930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06796e+03 1.22655e+04 3.95437e+01 6.68696e+01 -9.09227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48626e+04 -1.52158e+04 -1.25561e+05 3.12107e+04 -9.43505e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 3.07243e+01 2.06531e-04 DD step 24446999 load imb.: force 20.6% Step Time Lambda 24447000 488940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14876e+03 1.23224e+04 2.93525e+01 5.45472e+01 -9.08884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53905e+04 -1.54668e+04 -1.26191e+05 3.16716e+04 -9.45190e+04 Temperature Pressure (bar) Constr. rmsd 3.02954e+02 5.39015e+01 2.07865e-04 DD step 24447499 load imb.: force 20.4% Step Time Lambda 24447500 488950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26963e+03 1.24315e+04 2.74861e+01 5.35349e+01 -9.13519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54070e+04 -1.54649e+04 -1.26442e+05 3.12682e+04 -9.51734e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 -3.06765e+01 1.98797e-04 DD step 24447999 load imb.: force 22.3% Step Time Lambda 24448000 488960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03915e+03 1.23179e+04 3.84945e+01 4.42282e+01 -9.14645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55186e+04 -1.53073e+04 -1.26851e+05 3.15156e+04 -9.53350e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 2.33402e+01 1.86488e-04 DD step 24448499 load imb.: force 18.8% Step Time Lambda 24448500 488970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12377e+03 1.23596e+04 2.36458e+01 5.80063e+01 -9.22184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49657e+04 -1.51965e+04 -1.26816e+05 3.09243e+04 -9.58913e+04 Temperature Pressure (bar) Constr. rmsd 2.95806e+02 4.32961e+01 1.90332e-04 DD step 24448999 load imb.: force 19.4% Step Time Lambda 24449000 488980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06148e+03 1.21463e+04 3.16016e+01 5.98832e+01 -9.13662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42411e+04 -1.51431e+04 -1.25451e+05 3.08725e+04 -9.45787e+04 Temperature Pressure (bar) Constr. rmsd 2.95311e+02 -9.73469e+01 1.88638e-04 DD step 24449499 load imb.: force 18.2% Step Time Lambda 24449500 488990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06435e+03 1.24258e+04 1.97843e+01 4.65446e+01 -9.14975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45403e+04 -1.52461e+04 -1.25727e+05 3.11559e+04 -9.45716e+04 Temperature Pressure (bar) Constr. rmsd 2.98022e+02 -8.52647e+01 1.95576e-04 DD step 24449999 load imb.: force 17.6% Step Time Lambda 24450000 489000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04310e+03 1.21683e+04 1.76054e+01 6.16432e+01 -9.11799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48996e+04 -1.52269e+04 -1.26016e+05 3.11251e+04 -9.48906e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 -8.09687e+01 1.97211e-04 DD step 24450499 load imb.: force 20.9% Step Time Lambda 24450500 489010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88359e+03 1.19962e+04 1.71049e+01 5.83300e+01 -9.08579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42932e+04 -1.50301e+04 -1.25226e+05 3.10727e+04 -9.41533e+04 Temperature Pressure (bar) Constr. rmsd 2.97226e+02 -3.49581e+01 2.04540e-04 DD step 24450999 load imb.: force 20.5% Step Time Lambda 24451000 489020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99463e+03 1.22062e+04 2.95120e+01 5.91276e+01 -9.03730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51143e+04 -1.51863e+04 -1.25384e+05 3.12917e+04 -9.40924e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 4.35960e+01 2.09665e-04 DD step 24451499 load imb.: force 21.4% Step Time Lambda 24451500 489030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97913e+03 1.23624e+04 3.56290e+01 5.49852e+01 -9.07269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49986e+04 -1.53586e+04 -1.25652e+05 3.09665e+04 -9.46854e+04 Temperature Pressure (bar) Constr. rmsd 2.96210e+02 1.13327e+02 1.89510e-04 DD step 24451999 load imb.: force 19.0% Step Time Lambda 24452000 489040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11314e+03 1.22817e+04 1.39866e+01 7.98198e+01 -9.14114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56757e+04 -1.53216e+04 -1.26920e+05 3.15042e+04 -9.54159e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 -1.39334e-01 1.95084e-04 DD step 24452499 load imb.: force 18.5% Step Time Lambda 24452500 489050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87291e+03 1.21587e+04 2.97099e+01 5.62699e+01 -9.11293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47151e+04 -1.52344e+04 -1.25961e+05 3.14640e+04 -9.44971e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 -2.49940e+01 1.97293e-04 DD step 24452999 load imb.: force 20.1% Step Time Lambda 24453000 489060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00699e+03 1.22854e+04 3.90032e+01 5.23253e+01 -9.18323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45950e+04 -1.53395e+04 -1.26383e+05 3.15193e+04 -9.48638e+04 Temperature Pressure (bar) Constr. rmsd 3.01498e+02 1.56051e+01 2.04990e-04 DD step 24453499 load imb.: force 19.5% Step Time Lambda 24453500 489070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23643e+03 1.22311e+04 3.11224e+01 5.75777e+01 -9.17235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47398e+04 -1.54016e+04 -1.26309e+05 3.11686e+04 -9.51400e+04 Temperature Pressure (bar) Constr. rmsd 2.98143e+02 -6.13960e+01 1.77666e-04 DD step 24453999 load imb.: force 24.9% Step Time Lambda 24454000 489080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28454e+03 1.20231e+04 2.48293e+01 7.13772e+01 -9.15902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44963e+04 -1.52693e+04 -1.25952e+05 3.17258e+04 -9.42260e+04 Temperature Pressure (bar) Constr. rmsd 3.03473e+02 -6.31327e+00 1.99700e-04 DD step 24454499 load imb.: force 20.2% Step Time Lambda 24454500 489090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18897e+03 1.22228e+04 2.59640e+01 6.73881e+01 -9.16185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40300e+04 -1.53344e+04 -1.25478e+05 3.11445e+04 -9.43333e+04 Temperature Pressure (bar) Constr. rmsd 2.97912e+02 -6.00308e+01 1.90264e-04 DD step 24454999 load imb.: force 20.8% Step Time Lambda 24455000 489100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00812e+03 1.22072e+04 3.14929e+01 4.79661e+01 -9.13105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49457e+04 -1.51305e+04 -1.26092e+05 3.10785e+04 -9.50134e+04 Temperature Pressure (bar) Constr. rmsd 2.97281e+02 3.74468e+01 2.00666e-04 DD step 24455499 load imb.: force 21.2% Step Time Lambda 24455500 489110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89213e+03 1.21962e+04 3.79823e+01 6.25550e+01 -9.15182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46038e+04 -1.50411e+04 -1.25974e+05 3.13260e+04 -9.46483e+04 Temperature Pressure (bar) Constr. rmsd 2.99648e+02 7.11136e+01 2.01245e-04 DD step 24455999 load imb.: force 20.1% Step Time Lambda 24456000 489120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09239e+03 1.23231e+04 1.89203e+01 6.88009e+01 -9.09583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49527e+04 -1.52224e+04 -1.25630e+05 3.13357e+04 -9.42944e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 7.09671e+01 1.92992e-04 DD step 24456499 load imb.: force 18.0% Step Time Lambda 24456500 489130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05450e+03 1.24837e+04 3.68385e+01 7.28936e+01 -9.16365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56825e+04 -1.53305e+04 -1.27002e+05 3.17281e+04 -9.52735e+04 Temperature Pressure (bar) Constr. rmsd 3.03495e+02 -1.02862e+02 1.96106e-04 DD step 24456999 load imb.: force 19.9% Step Time Lambda 24457000 489140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00448e+03 1.21426e+04 3.39771e+01 4.62113e+01 -9.13829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46543e+04 -1.51482e+04 -1.25958e+05 3.13674e+04 -9.45908e+04 Temperature Pressure (bar) Constr. rmsd 3.00044e+02 -3.30140e+01 1.94681e-04 DD step 24457499 load imb.: force 19.9% Step Time Lambda 24457500 489150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16774e+03 1.20777e+04 3.46171e+01 5.86517e+01 -9.10678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50363e+04 -1.53067e+04 -1.26072e+05 3.12746e+04 -9.47975e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 -9.92789e+00 1.94227e-04 DD step 24457999 load imb.: force 18.3% Step Time Lambda 24458000 489160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05553e+03 1.19667e+04 3.28398e+01 8.37473e+01 -9.15069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45587e+04 -1.50778e+04 -1.26005e+05 3.13303e+04 -9.46742e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 2.62931e+01 1.87364e-04 DD step 24458499 load imb.: force 17.0% Step Time Lambda 24458500 489170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21936e+03 1.24762e+04 3.47975e+01 6.64345e+01 -9.13122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58451e+04 -1.54506e+04 -1.26811e+05 3.12124e+04 -9.55988e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 -6.86880e+01 1.96560e-04 DD step 24458999 load imb.: force 20.3% Step Time Lambda 24459000 489180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06930e+03 1.19987e+04 2.40980e+01 5.65271e+01 -9.13282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43688e+04 -1.50957e+04 -1.25644e+05 3.17744e+04 -9.38697e+04 Temperature Pressure (bar) Constr. rmsd 3.03938e+02 -1.77938e+01 1.97157e-04 DD step 24459499 load imb.: force 21.5% Step Time Lambda 24459500 489190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95577e+03 1.22698e+04 1.85927e+01 6.29172e+01 -9.12209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48070e+04 -1.51772e+04 -1.25898e+05 3.13942e+04 -9.45038e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 -2.34463e+01 2.06985e-04 DD step 24459999 load imb.: force 17.8% Step Time Lambda 24460000 489200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23653e+03 1.21935e+04 3.44165e+01 7.63446e+01 -9.09450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46202e+04 -1.50924e+04 -1.25117e+05 3.09934e+04 -9.41234e+04 Temperature Pressure (bar) Constr. rmsd 2.96467e+02 -4.80645e+01 1.92103e-04 DD step 24460499 load imb.: force 19.1% Step Time Lambda 24460500 489210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94180e+03 1.24566e+04 2.69600e+01 5.80527e+01 -9.09014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56110e+04 -1.54051e+04 -1.26434e+05 3.12047e+04 -9.52294e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 7.60669e+01 1.99273e-04 DD step 24460999 load imb.: force 20.4% Step Time Lambda 24461000 489220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94622e+03 1.21343e+04 2.61228e+01 5.19374e+01 -9.11341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47096e+04 -1.51939e+04 -1.25879e+05 3.15972e+04 -9.42819e+04 Temperature Pressure (bar) Constr. rmsd 3.02242e+02 -2.23201e+01 1.90694e-04 DD step 24461499 load imb.: force 19.3% Step Time Lambda 24461500 489230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98675e+03 1.21996e+04 1.49424e+01 5.67813e+01 -9.08960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45348e+04 -1.52381e+04 -1.25411e+05 3.17762e+04 -9.36346e+04 Temperature Pressure (bar) Constr. rmsd 3.03954e+02 -1.48573e+01 1.97911e-04 DD step 24461999 load imb.: force 20.3% Step Time Lambda 24462000 489240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84121e+03 1.23312e+04 3.49817e+01 4.24623e+01 -9.12685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47538e+04 -1.50853e+04 -1.25858e+05 3.15524e+04 -9.43054e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 -2.68461e+01 2.02645e-04 DD step 24462499 load imb.: force 18.6% Step Time Lambda 24462500 489250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96393e+03 1.21092e+04 2.70254e+01 6.25893e+01 -9.10562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45307e+04 -1.51855e+04 -1.25610e+05 3.13893e+04 -9.42203e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 -1.84317e+01 1.98827e-04 DD step 24462999 load imb.: force 20.3% Step Time Lambda 24463000 489260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94202e+03 1.22742e+04 3.41495e+01 5.96283e+01 -9.11560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46545e+04 -1.52920e+04 -1.25792e+05 3.16733e+04 -9.41192e+04 Temperature Pressure (bar) Constr. rmsd 3.02971e+02 -7.33299e+01 1.92589e-04 DD step 24463499 load imb.: force 17.6% Step Time Lambda 24463500 489270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22537e+03 1.20839e+04 2.41289e+01 7.25441e+01 -9.12973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44217e+04 -1.53828e+04 -1.25696e+05 3.14293e+04 -9.42665e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 -1.57345e+02 1.93211e-04 DD step 24463999 load imb.: force 19.3% Step Time Lambda 24464000 489280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97651e+03 1.20438e+04 2.62912e+01 8.07828e+01 -9.12004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46827e+04 -1.51722e+04 -1.25928e+05 3.13255e+04 -9.46024e+04 Temperature Pressure (bar) Constr. rmsd 2.99644e+02 2.04863e+01 1.90403e-04 DD step 24464499 load imb.: force 23.4% Step Time Lambda 24464500 489290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96340e+03 1.23877e+04 2.59062e+01 7.73585e+01 -9.11764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50632e+04 -1.54264e+04 -1.26212e+05 3.16613e+04 -9.45503e+04 Temperature Pressure (bar) Constr. rmsd 3.02856e+02 -8.88895e+01 1.95596e-04 DD step 24464999 load imb.: force 19.2% Step Time Lambda 24465000 489300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04572e+03 1.21308e+04 2.36685e+01 4.62279e+01 -9.15996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44422e+04 -1.53022e+04 -1.26098e+05 3.16219e+04 -9.44757e+04 Temperature Pressure (bar) Constr. rmsd 3.02479e+02 -9.44909e+01 1.98095e-04 DD step 24465499 load imb.: force 18.0% Step Time Lambda 24465500 489310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18126e+03 1.23312e+04 2.27967e+01 6.41383e+01 -9.13863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52034e+04 -1.52561e+04 -1.26246e+05 3.13312e+04 -9.49152e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 -4.19639e+01 1.95164e-04 DD step 24465999 load imb.: force 20.1% Step Time Lambda 24466000 489320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94654e+03 1.22838e+04 3.04541e+01 3.50163e+01 -9.12724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51084e+04 -1.52531e+04 -1.26338e+05 3.12754e+04 -9.50628e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -3.22308e+01 1.99334e-04 DD step 24466499 load imb.: force 17.9% Step Time Lambda 24466500 489330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88015e+03 1.19561e+04 3.94676e+01 5.75181e+01 -9.11038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47616e+04 -1.49871e+04 -1.25919e+05 3.13922e+04 -9.45271e+04 Temperature Pressure (bar) Constr. rmsd 3.00282e+02 -7.74564e+01 1.92049e-04 DD step 24466999 load imb.: force 22.0% Step Time Lambda 24467000 489340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05325e+03 1.21506e+04 2.38609e+01 3.87427e+01 -9.18483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43968e+04 -1.50671e+04 -1.26046e+05 3.18032e+04 -9.42425e+04 Temperature Pressure (bar) Constr. rmsd 3.04213e+02 -7.67704e+01 2.00804e-04 DD step 24467499 load imb.: force 23.2% Step Time Lambda 24467500 489350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97570e+03 1.23889e+04 3.29772e+01 6.53931e+01 -9.13472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49110e+04 -1.53306e+04 -1.26126e+05 3.16861e+04 -9.44398e+04 Temperature Pressure (bar) Constr. rmsd 3.03093e+02 1.56721e+01 1.80926e-04 DD step 24467999 load imb.: force 19.8% Step Time Lambda 24468000 489360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79926e+03 1.23835e+04 2.76277e+01 7.13826e+01 -9.08617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53914e+04 -1.54084e+04 -1.26380e+05 3.10195e+04 -9.53603e+04 Temperature Pressure (bar) Constr. rmsd 2.96716e+02 -1.92484e+01 1.94118e-04 DD step 24468499 load imb.: force 21.2% Step Time Lambda 24468500 489370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92088e+03 1.22477e+04 3.00955e+01 7.03688e+01 -9.14366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43442e+04 -1.51355e+04 -1.25647e+05 3.16836e+04 -9.39636e+04 Temperature Pressure (bar) Constr. rmsd 3.03069e+02 2.72389e+01 1.93970e-04 DD step 24468999 load imb.: force 17.8% Step Time Lambda 24469000 489380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88839e+03 1.24995e+04 3.65683e+01 5.82059e+01 -9.13780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46360e+04 -1.53671e+04 -1.25898e+05 3.13831e+04 -9.45154e+04 Temperature Pressure (bar) Constr. rmsd 3.00195e+02 -2.64886e+01 1.92023e-04 DD step 24469499 load imb.: force 16.9% Step Time Lambda 24469500 489390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05436e+03 1.21284e+04 1.40396e+01 6.66749e+01 -9.19030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45916e+04 -1.51011e+04 -1.26332e+05 3.12910e+04 -9.50412e+04 Temperature Pressure (bar) Constr. rmsd 2.99314e+02 7.38536e+01 1.98527e-04 DD step 24469999 load imb.: force 22.7% Step Time Lambda 24470000 489400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95528e+03 1.22963e+04 3.57961e+01 5.58731e+01 -9.10803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54593e+04 -1.54066e+04 -1.26603e+05 3.14937e+04 -9.51092e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 -4.67821e+01 2.07275e-04 DD step 24470499 load imb.: force 17.5% Step Time Lambda 24470500 489410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28667e+03 1.21255e+04 2.86128e+01 4.22855e+01 -9.16108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44801e+04 -1.52380e+04 -1.25846e+05 3.16444e+04 -9.42014e+04 Temperature Pressure (bar) Constr. rmsd 3.02694e+02 1.58082e+01 2.07771e-04 DD step 24470999 load imb.: force 20.3% Step Time Lambda 24471000 489420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14239e+03 1.22096e+04 3.12877e+01 5.30090e+01 -9.14142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46828e+04 -1.52273e+04 -1.25888e+05 3.09705e+04 -9.49174e+04 Temperature Pressure (bar) Constr. rmsd 2.96248e+02 4.14843e+01 1.97845e-04 DD step 24471499 load imb.: force 20.8% Step Time Lambda 24471500 489430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01467e+03 1.23232e+04 2.93603e+01 7.34989e+01 -9.13303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49224e+04 -1.52823e+04 -1.26094e+05 3.18391e+04 -9.42553e+04 Temperature Pressure (bar) Constr. rmsd 3.04556e+02 -5.01529e-01 1.99992e-04 DD step 24471999 load imb.: force 21.8% Step Time Lambda 24472000 489440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95029e+03 1.20560e+04 2.93194e+01 9.61039e+01 -9.13248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50804e+04 -1.52194e+04 -1.26493e+05 3.09299e+04 -9.55631e+04 Temperature Pressure (bar) Constr. rmsd 2.95859e+02 6.38608e+01 1.81821e-04 DD step 24472499 load imb.: force 18.6% Step Time Lambda 24472500 489450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09946e+03 1.24070e+04 1.99526e+01 6.06930e+01 -9.13155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48497e+04 -1.52412e+04 -1.25819e+05 3.18054e+04 -9.40139e+04 Temperature Pressure (bar) Constr. rmsd 3.04235e+02 -7.13158e+01 2.10252e-04 DD step 24472999 load imb.: force 24.2% Step Time Lambda 24473000 489460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08901e+03 1.21443e+04 2.53452e+01 7.82149e+01 -9.10290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51868e+04 -1.51905e+04 -1.26069e+05 3.13576e+04 -9.47119e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 5.16335e+00 1.91984e-04 DD step 24473499 load imb.: force 17.4% Step Time Lambda 24473500 489470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17259e+03 1.24155e+04 1.92447e+01 8.14587e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53413e+04 -1.54434e+04 -1.26158e+05 3.17749e+04 -9.43831e+04 Temperature Pressure (bar) Constr. rmsd 3.03943e+02 2.96149e+01 1.96794e-04 DD step 24473999 load imb.: force 21.1% Step Time Lambda 24474000 489480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02039e+03 1.21334e+04 2.39941e+01 7.12588e+01 -9.12718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43974e+04 -1.52547e+04 -1.25675e+05 3.12366e+04 -9.44383e+04 Temperature Pressure (bar) Constr. rmsd 2.98793e+02 4.22540e+01 1.87680e-04 DD step 24474499 load imb.: force 20.1% Step Time Lambda 24474500 489490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03928e+03 1.20735e+04 2.42238e+01 5.60284e+01 -9.17608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46028e+04 -1.51146e+04 -1.26285e+05 3.11975e+04 -9.50876e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 1.72962e+01 1.96534e-04 DD step 24474999 load imb.: force 20.8% Step Time Lambda 24475000 489500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78506e+03 1.23343e+04 3.43989e+01 5.12294e+01 -9.09698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45192e+04 -1.51266e+04 -1.25411e+05 3.15135e+04 -9.38970e+04 Temperature Pressure (bar) Constr. rmsd 3.01442e+02 3.07680e+01 2.00965e-04 DD step 24475499 load imb.: force 18.3% Step Time Lambda 24475500 489510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27077e+03 1.21979e+04 3.14228e+01 6.75379e+01 -9.10167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48542e+04 -1.54380e+04 -1.25741e+05 3.21101e+04 -9.36312e+04 Temperature Pressure (bar) Constr. rmsd 3.07149e+02 3.08742e+01 1.96613e-04 DD step 24475999 load imb.: force 17.6% Step Time Lambda 24476000 489520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17480e+03 1.21850e+04 1.69505e+01 5.35095e+01 -9.13143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50044e+04 -1.52715e+04 -1.26160e+05 3.14365e+04 -9.47234e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 7.15967e+01 1.99425e-04 DD step 24476499 load imb.: force 18.0% Step Time Lambda 24476500 489530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12903e+03 1.23049e+04 1.75883e+01 4.73238e+01 -9.12493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53297e+04 -1.53784e+04 -1.26459e+05 3.13252e+04 -9.51334e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 2.06221e+01 2.06260e-04 DD step 24476999 load imb.: force 18.1% Step Time Lambda 24477000 489540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08053e+03 1.21774e+04 3.41570e+01 7.58913e+01 -9.07730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50103e+04 -1.53187e+04 -1.25734e+05 3.14422e+04 -9.42919e+04 Temperature Pressure (bar) Constr. rmsd 3.00760e+02 -3.45395e+01 1.90506e-04 DD step 24477499 load imb.: force 16.8% Step Time Lambda 24477500 489550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26614e+03 1.24321e+04 3.28282e+01 6.15317e+01 -9.18378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42865e+04 -1.53314e+04 -1.25663e+05 3.17982e+04 -9.38649e+04 Temperature Pressure (bar) Constr. rmsd 3.04165e+02 -7.60931e+01 1.93553e-04 DD step 24477999 load imb.: force 17.5% Step Time Lambda 24478000 489560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15381e+03 1.22809e+04 3.10101e+01 4.48702e+01 -9.15001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49292e+04 -1.52714e+04 -1.26190e+05 3.14059e+04 -9.47842e+04 Temperature Pressure (bar) Constr. rmsd 3.00413e+02 -5.41642e+01 1.94449e-04 DD step 24478499 load imb.: force 21.5% Step Time Lambda 24478500 489570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26930e+03 1.20761e+04 1.87304e+01 6.44694e+01 -9.13000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49206e+04 -1.53660e+04 -1.26158e+05 3.18554e+04 -9.43028e+04 Temperature Pressure (bar) Constr. rmsd 3.04712e+02 3.54289e+01 2.00882e-04 DD step 24478999 load imb.: force 19.6% Step Time Lambda 24479000 489580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21644e+03 1.19837e+04 2.99972e+01 6.26033e+01 -9.18008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43489e+04 -1.51045e+04 -1.25961e+05 3.15871e+04 -9.43744e+04 Temperature Pressure (bar) Constr. rmsd 3.02146e+02 1.04965e+02 1.92510e-04 DD step 24479499 load imb.: force 17.7% Step Time Lambda 24479500 489590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00029e+03 1.22161e+04 2.86570e+01 6.90056e+01 -9.08665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47126e+04 -1.52339e+04 -1.25499e+05 3.16390e+04 -9.38600e+04 Temperature Pressure (bar) Constr. rmsd 3.02642e+02 -8.50399e+00 2.06053e-04 DD step 24479999 load imb.: force 18.7% Step Time Lambda 24480000 489600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07182e+03 1.23078e+04 2.48943e+01 5.73336e+01 -9.09312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52873e+04 -1.52865e+04 -1.26043e+05 3.10155e+04 -9.50276e+04 Temperature Pressure (bar) Constr. rmsd 2.96678e+02 9.45880e+01 1.90629e-04 DD step 24480499 load imb.: force 17.3% Step Time Lambda 24480500 489610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17874e+03 1.20687e+04 3.13801e+01 6.10851e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50161e+04 -1.51703e+04 -1.25905e+05 3.12080e+04 -9.46966e+04 Temperature Pressure (bar) Constr. rmsd 2.98520e+02 4.25697e+01 1.94262e-04 DD step 24480999 load imb.: force 20.0% Step Time Lambda 24481000 489620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04190e+03 1.23653e+04 1.68900e+01 4.61762e+01 -9.09249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48656e+04 -1.52986e+04 -1.25619e+05 3.13019e+04 -9.43169e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 -6.01051e+01 1.82429e-04 DD step 24481499 load imb.: force 16.1% Step Time Lambda 24481500 489630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10983e+03 1.22918e+04 2.90221e+01 4.53501e+01 -9.06353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48631e+04 -1.52751e+04 -1.25298e+05 3.10097e+04 -9.42878e+04 Temperature Pressure (bar) Constr. rmsd 2.96623e+02 -4.88671e+01 1.92265e-04 DD step 24481999 load imb.: force 18.9% Step Time Lambda 24482000 489640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99425e+03 1.24565e+04 2.75095e+01 5.47848e+01 -9.07789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56992e+04 -1.52466e+04 -1.26192e+05 3.13365e+04 -9.48552e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 -5.93104e+00 1.93194e-04 DD step 24482499 load imb.: force 19.0% Step Time Lambda 24482500 489650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05544e+03 1.24278e+04 4.22239e+01 6.55009e+01 -9.10152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51005e+04 -1.52940e+04 -1.25819e+05 3.13186e+04 -9.45001e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 -2.20824e+00 2.07734e-04 DD step 24482999 load imb.: force 20.6% Step Time Lambda 24483000 489660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11795e+03 1.20922e+04 2.75039e+01 3.88029e+01 -9.11569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44589e+04 -1.51964e+04 -1.25536e+05 3.12656e+04 -9.42702e+04 Temperature Pressure (bar) Constr. rmsd 2.99071e+02 -5.73853e+01 1.93893e-04 DD step 24483499 load imb.: force 19.8% Step Time Lambda 24483500 489670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11223e+03 1.24095e+04 3.31894e+01 5.24321e+01 -9.13548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50838e+04 -1.54189e+04 -1.26250e+05 3.09463e+04 -9.53038e+04 Temperature Pressure (bar) Constr. rmsd 2.96016e+02 -1.06430e+02 1.85947e-04 DD step 24483999 load imb.: force 17.6% Step Time Lambda 24484000 489680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20491e+03 1.24063e+04 3.95442e+01 6.09188e+01 -9.15816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49474e+04 -1.53897e+04 -1.26207e+05 3.12066e+04 -9.50005e+04 Temperature Pressure (bar) Constr. rmsd 2.98506e+02 6.17106e+01 1.99033e-04 DD step 24484499 load imb.: force 19.1% Step Time Lambda 24484500 489690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04569e+03 1.22447e+04 2.11728e+01 5.73941e+01 -9.15355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46706e+04 -1.52738e+04 -1.26111e+05 3.09691e+04 -9.51420e+04 Temperature Pressure (bar) Constr. rmsd 2.96235e+02 -7.27724e+01 1.90022e-04 DD step 24484999 load imb.: force 16.8% Step Time Lambda 24485000 489700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13741e+03 1.22532e+04 4.78873e+01 8.05001e+01 -9.16138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49575e+04 -1.51581e+04 -1.26210e+05 3.13812e+04 -9.48292e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 9.78720e+01 2.01454e-04 DD step 24485499 load imb.: force 21.8% Step Time Lambda 24485500 489710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01172e+03 1.23426e+04 2.09942e+01 4.36740e+01 -9.14764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59835e+04 -1.52751e+04 -1.27316e+05 3.13768e+04 -9.59392e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 7.21618e+01 2.05089e-04 DD step 24485999 load imb.: force 18.2% Step Time Lambda 24486000 489720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91710e+03 1.22582e+04 3.60559e+01 5.27335e+01 -9.15454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51024e+04 -1.52467e+04 -1.26630e+05 3.14641e+04 -9.51662e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 6.94415e+01 1.95140e-04 DD step 24486499 load imb.: force 20.9% Step Time Lambda 24486500 489730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89512e+03 1.23730e+04 1.70234e+01 6.01981e+01 -9.09061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48277e+04 -1.52216e+04 -1.25610e+05 3.17221e+04 -9.38879e+04 Temperature Pressure (bar) Constr. rmsd 3.03438e+02 -2.66006e+01 2.06238e-04 DD step 24486999 load imb.: force 21.9% Step Time Lambda 24487000 489740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00238e+03 1.22599e+04 3.01932e+01 5.91080e+01 -9.07758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44536e+04 -1.51090e+04 -1.24987e+05 3.15943e+04 -9.33926e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 2.31874e+01 1.83386e-04 DD step 24487499 load imb.: force 17.8% Step Time Lambda 24487500 489750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02802e+03 1.22822e+04 3.68168e+01 6.08541e+01 -9.02154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52686e+04 -1.52477e+04 -1.25324e+05 3.10825e+04 -9.42412e+04 Temperature Pressure (bar) Constr. rmsd 2.97319e+02 6.82792e+01 1.83654e-04 DD step 24487999 load imb.: force 18.2% Step Time Lambda 24488000 489760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12499e+03 1.21294e+04 1.47086e+01 9.28874e+01 -9.13603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42267e+04 -1.51204e+04 -1.25345e+05 3.11373e+04 -9.42081e+04 Temperature Pressure (bar) Constr. rmsd 2.97844e+02 -4.72891e+01 1.98269e-04 DD step 24488499 load imb.: force 22.5% Step Time Lambda 24488500 489770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95143e+03 1.22035e+04 3.85672e+01 7.04011e+01 -9.14645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45490e+04 -1.50672e+04 -1.25817e+05 3.15822e+04 -9.42347e+04 Temperature Pressure (bar) Constr. rmsd 3.02099e+02 -4.44554e+01 2.02343e-04 DD step 24488999 load imb.: force 22.3% Step Time Lambda 24489000 489780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00558e+03 1.22178e+04 3.72448e+01 5.08793e+01 -9.17908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44323e+04 -1.51680e+04 -1.26080e+05 3.13470e+04 -9.47327e+04 Temperature Pressure (bar) Constr. rmsd 2.99849e+02 4.64093e+01 2.07173e-04 DD step 24489499 load imb.: force 19.6% Step Time Lambda 24489500 489790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02335e+03 1.19779e+04 2.72770e+01 6.30731e+01 -9.16360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46497e+04 -1.51372e+04 -1.26331e+05 3.13975e+04 -9.49338e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 -2.21114e+01 2.02112e-04 DD step 24489999 load imb.: force 19.0% Step Time Lambda 24490000 489800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02630e+03 1.21899e+04 2.24827e+01 6.43395e+01 -9.13135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45463e+04 -1.52074e+04 -1.25764e+05 3.14455e+04 -9.43187e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 -1.62311e+01 1.95748e-04 DD step 24490499 load imb.: force 17.3% Step Time Lambda 24490500 489810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11149e+03 1.22278e+04 4.75489e+01 6.68957e+01 -9.11903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47779e+04 -1.52852e+04 -1.25800e+05 3.12422e+04 -9.45575e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 1.10885e+02 1.97111e-04 DD step 24490999 load imb.: force 20.5% Step Time Lambda 24491000 489820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07141e+03 1.22044e+04 2.57344e+01 4.55894e+01 -9.10127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47253e+04 -1.52283e+04 -1.25619e+05 3.12826e+04 -9.43365e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 2.87723e+01 1.93115e-04 DD step 24491499 load imb.: force 19.7% Step Time Lambda 24491500 489830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91526e+03 1.22603e+04 2.10048e+01 7.14200e+01 -9.13366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49552e+04 -1.52351e+04 -1.26259e+05 3.12792e+04 -9.49798e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 -3.89227e+01 1.91678e-04 DD step 24491999 load imb.: force 18.4% Step Time Lambda 24492000 489840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03320e+03 1.20718e+04 3.63102e+01 6.95920e+01 -9.14006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43893e+04 -1.51885e+04 -1.25767e+05 3.18497e+04 -9.39178e+04 Temperature Pressure (bar) Constr. rmsd 3.04658e+02 -3.61734e+01 2.07980e-04 DD step 24492499 load imb.: force 22.9% Step Time Lambda 24492500 489850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00390e+03 1.22080e+04 2.68511e+01 5.16416e+01 -9.18503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41915e+04 -1.50784e+04 -1.25830e+05 3.11890e+04 -9.46409e+04 Temperature Pressure (bar) Constr. rmsd 2.98338e+02 -5.92363e+01 1.96212e-04 DD step 24492999 load imb.: force 22.2% Step Time Lambda 24493000 489860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03140e+03 1.23191e+04 3.10468e+01 6.20546e+01 -9.13285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52054e+04 -1.52605e+04 -1.26351e+05 3.11606e+04 -9.51901e+04 Temperature Pressure (bar) Constr. rmsd 2.98066e+02 2.35631e+01 1.94785e-04 DD step 24493499 load imb.: force 20.8% Step Time Lambda 24493500 489870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94531e+03 1.23667e+04 1.76821e+01 6.75709e+01 -9.08978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47268e+04 -1.50980e+04 -1.25325e+05 3.15379e+04 -9.37875e+04 Temperature Pressure (bar) Constr. rmsd 3.01675e+02 -1.22478e+02 2.09631e-04 DD step 24493999 load imb.: force 19.2% Step Time Lambda 24494000 489880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00252e+03 1.22592e+04 2.06194e+01 6.21234e+01 -9.06509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47523e+04 -1.50731e+04 -1.25132e+05 3.16643e+04 -9.34675e+04 Temperature Pressure (bar) Constr. rmsd 3.02884e+02 2.79921e+01 1.95305e-04 DD step 24494499 load imb.: force 20.4% Step Time Lambda 24494500 489890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17934e+03 1.21766e+04 4.22859e+01 7.83299e+01 -9.14901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47441e+04 -1.51386e+04 -1.25896e+05 3.12782e+04 -9.46181e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 4.00074e+01 2.01300e-04 DD step 24494999 load imb.: force 17.3% Step Time Lambda 24495000 489900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13121e+03 1.20442e+04 3.23291e+01 8.65848e+01 -9.10126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41367e+04 -1.50318e+04 -1.24887e+05 3.13357e+04 -9.35512e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 5.47090e+01 2.09483e-04 DD step 24495499 load imb.: force 21.9% Step Time Lambda 24495500 489910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92580e+03 1.21588e+04 1.87412e+01 6.47247e+01 -9.10118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45035e+04 -1.50092e+04 -1.25356e+05 3.16683e+04 -9.36881e+04 Temperature Pressure (bar) Constr. rmsd 3.02923e+02 -1.24247e+02 2.06237e-04 DD step 24495999 load imb.: force 19.6% Step Time Lambda 24496000 489920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96576e+03 1.24753e+04 4.02185e+01 5.44559e+01 -9.09850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.52308e+04 -1.25572e+05 3.10747e+04 -9.44975e+04 Temperature Pressure (bar) Constr. rmsd 2.97245e+02 3.54820e+01 1.94968e-04 DD step 24496499 load imb.: force 21.3% Step Time Lambda 24496500 489930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04058e+03 1.22147e+04 1.49110e+01 6.87439e+01 -9.04066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47727e+04 -1.50814e+04 -1.24922e+05 3.14994e+04 -9.34224e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 4.55607e+01 1.94121e-04 DD step 24496999 load imb.: force 18.3% Step Time Lambda 24497000 489940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21112e+03 1.24749e+04 2.62914e+01 7.81557e+01 -9.11892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50595e+04 -1.53435e+04 -1.25802e+05 3.17318e+04 -9.40698e+04 Temperature Pressure (bar) Constr. rmsd 3.03531e+02 -7.04834e+01 2.04410e-04 DD step 24497499 load imb.: force 17.6% Step Time Lambda 24497500 489950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17439e+03 1.22266e+04 3.60637e+01 7.74632e+01 -9.15787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46791e+04 -1.51969e+04 -1.25940e+05 3.14002e+04 -9.45399e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 3.78525e+01 1.92338e-04 DD step 24497999 load imb.: force 20.4% Step Time Lambda 24498000 489960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05725e+03 1.24662e+04 1.71819e+01 5.69709e+01 -9.09911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55002e+04 -1.53538e+04 -1.26247e+05 3.12622e+04 -9.49853e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 4.33465e+01 2.06712e-04 DD step 24498499 load imb.: force 19.0% Step Time Lambda 24498500 489970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94843e+03 1.22316e+04 2.27347e+01 6.55141e+01 -9.14705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50206e+04 -1.51942e+04 -1.26417e+05 3.09389e+04 -9.54782e+04 Temperature Pressure (bar) Constr. rmsd 2.95946e+02 1.58230e+00 1.92119e-04 DD step 24498999 load imb.: force 19.5% Step Time Lambda 24499000 489980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03874e+03 1.23519e+04 2.33907e+01 7.97725e+01 -9.10590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50993e+04 -1.52927e+04 -1.25957e+05 3.18115e+04 -9.41457e+04 Temperature Pressure (bar) Constr. rmsd 3.04292e+02 -2.02162e+01 1.89388e-04 DD step 24499499 load imb.: force 17.0% Step Time Lambda 24499500 489990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01178e+03 1.24981e+04 2.11023e+01 7.09841e+01 -9.08168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53949e+04 -1.53526e+04 -1.25962e+05 3.15096e+04 -9.44528e+04 Temperature Pressure (bar) Constr. rmsd 3.01405e+02 1.05328e+02 2.00562e-04 DD step 24499999 load imb.: force 19.3% Step Time Lambda 24500000 490000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01764e+03 1.20993e+04 4.09220e+01 5.71352e+01 -9.12033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49100e+04 -1.51556e+04 -1.26054e+05 3.15889e+04 -9.44650e+04 Temperature Pressure (bar) Constr. rmsd 3.02163e+02 -3.24701e+00 1.95044e-04 DD step 24500499 load imb.: force 17.9% Step Time Lambda 24500500 490010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97993e+03 1.24096e+04 3.61763e+01 6.44547e+01 -9.14915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50082e+04 -1.52682e+04 -1.26278e+05 3.13631e+04 -9.49146e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 -7.36673e+00 2.00486e-04 DD step 24500999 load imb.: force 18.5% Step Time Lambda 24501000 490020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18525e+03 1.20524e+04 3.23171e+01 4.70493e+01 -9.10176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50422e+04 -1.52020e+04 -1.25945e+05 3.11483e+04 -9.47965e+04 Temperature Pressure (bar) Constr. rmsd 2.97949e+02 -2.64159e+01 1.95647e-04 DD step 24501499 load imb.: force 17.4% Step Time Lambda 24501500 490030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15907e+03 1.21764e+04 2.75793e+01 7.72828e+01 -9.17512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43300e+04 -1.51019e+04 -1.25743e+05 3.09796e+04 -9.47632e+04 Temperature Pressure (bar) Constr. rmsd 2.96335e+02 -1.49212e+01 1.96062e-04 DD step 24501999 load imb.: force 19.2% Step Time Lambda 24502000 490040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18157e+03 1.20353e+04 4.03246e+01 5.39367e+01 -9.14794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45628e+04 -1.51987e+04 -1.25930e+05 3.07739e+04 -9.51560e+04 Temperature Pressure (bar) Constr. rmsd 2.94367e+02 -2.07139e+01 1.96105e-04 DD step 24502499 load imb.: force 19.3% Step Time Lambda 24502500 490050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30162e+03 1.23721e+04 2.08206e+01 6.56873e+01 -9.13216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45859e+04 -1.53745e+04 -1.25522e+05 3.13924e+04 -9.41294e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 -6.51592e+01 1.95270e-04 DD step 24502999 load imb.: force 16.8% Step Time Lambda 24503000 490060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94614e+03 1.21640e+04 3.96020e+01 7.21272e+01 -9.18658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41482e+04 -1.52708e+04 -1.26063e+05 3.16099e+04 -9.44529e+04 Temperature Pressure (bar) Constr. rmsd 3.02364e+02 -1.05322e+02 2.01920e-04 DD step 24503499 load imb.: force 22.1% Step Time Lambda 24503500 490070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10411e+03 1.23189e+04 2.36819e+01 6.66380e+01 -9.17850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42186e+04 -1.51570e+04 -1.25647e+05 3.14459e+04 -9.42013e+04 Temperature Pressure (bar) Constr. rmsd 3.00796e+02 6.97333e+00 1.94387e-04 DD step 24503999 load imb.: force 17.6% Step Time Lambda 24504000 490080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16249e+03 1.22407e+04 3.06288e+01 4.33808e+01 -9.16289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51100e+04 -1.52828e+04 -1.26544e+05 3.13841e+04 -9.51603e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 9.81494e+01 1.99262e-04 DD step 24504499 load imb.: force 19.1% Step Time Lambda 24504500 490090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13371e+03 1.24430e+04 3.98096e+01 7.36446e+01 -9.16837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53077e+04 -1.53720e+04 -1.26673e+05 3.12141e+04 -9.54591e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 -8.69294e+00 1.98768e-04 DD step 24504999 load imb.: force 19.1% Step Time Lambda 24505000 490100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12737e+03 1.22163e+04 2.63051e+01 6.11453e+01 -9.13240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48328e+04 -1.53822e+04 -1.26108e+05 3.11727e+04 -9.49351e+04 Temperature Pressure (bar) Constr. rmsd 2.98182e+02 -3.60094e+01 2.06184e-04 DD step 24505499 load imb.: force 19.7% Step Time Lambda 24505500 490110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18793e+03 1.22374e+04 3.95684e+01 4.60141e+01 -9.15880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47458e+04 -1.52666e+04 -1.26089e+05 3.14908e+04 -9.45987e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 -6.48830e+01 2.00508e-04 DD step 24505999 load imb.: force 19.5% Step Time Lambda 24506000 490120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20863e+03 1.23317e+04 1.77511e+01 6.69483e+01 -9.11200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47790e+04 -1.54116e+04 -1.25686e+05 3.12427e+04 -9.44430e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 1.64714e+01 1.99955e-04 DD step 24506499 load imb.: force 18.6% Step Time Lambda 24506500 490130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16434e+03 1.22095e+04 2.78176e+01 7.39385e+01 -9.15105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45697e+04 -1.52019e+04 -1.25807e+05 3.12676e+04 -9.45389e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 -2.74782e+01 2.05576e-04 DD step 24506999 load imb.: force 17.4% Step Time Lambda 24507000 490140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00730e+03 1.21865e+04 2.54308e+01 6.95988e+01 -9.09465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48336e+04 -1.51538e+04 -1.25645e+05 3.17064e+04 -9.39388e+04 Temperature Pressure (bar) Constr. rmsd 3.03287e+02 5.58608e+01 2.01455e-04 DD step 24507499 load imb.: force 19.9% Step Time Lambda 24507500 490150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89023e+03 1.22419e+04 3.87331e+01 4.76506e+01 -9.12248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51074e+04 -1.52524e+04 -1.26366e+05 3.10853e+04 -9.52808e+04 Temperature Pressure (bar) Constr. rmsd 2.97346e+02 2.73382e+00 2.00022e-04 DD step 24507999 load imb.: force 22.6% Step Time Lambda 24508000 490160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01832e+03 1.23093e+04 3.32035e+01 6.75793e+01 -9.12881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52769e+04 -1.53410e+04 -1.26478e+05 3.12400e+04 -9.52377e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 2.80088e+01 1.96669e-04 DD step 24508499 load imb.: force 19.8% Step Time Lambda 24508500 490170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95899e+03 1.24192e+04 3.27447e+01 6.19798e+01 -9.11536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53017e+04 -1.53392e+04 -1.26322e+05 3.14295e+04 -9.48921e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 1.34165e+01 2.02716e-04 DD step 24508999 load imb.: force 20.9% Step Time Lambda 24509000 490180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15786e+03 1.21712e+04 2.87904e+01 7.51882e+01 -9.15547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46058e+04 -1.51986e+04 -1.25926e+05 3.15558e+04 -9.43704e+04 Temperature Pressure (bar) Constr. rmsd 3.01846e+02 2.25477e+01 2.05918e-04 DD step 24509499 load imb.: force 22.8% Step Time Lambda 24509500 490190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00944e+03 1.23133e+04 3.13347e+01 6.43800e+01 -9.11467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49218e+04 -1.52031e+04 -1.25853e+05 3.14318e+04 -9.44213e+04 Temperature Pressure (bar) Constr. rmsd 3.00660e+02 -9.87463e+01 2.00649e-04 DD step 24509999 load imb.: force 17.0% Step Time Lambda 24510000 490200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03519e+03 1.25138e+04 2.80268e+01 6.80286e+01 -9.13969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57489e+04 -1.53353e+04 -1.26836e+05 3.16088e+04 -9.52273e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 -8.31371e+01 1.90170e-04 DD step 24510499 load imb.: force 17.8% Step Time Lambda 24510500 490210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17199e+03 1.22575e+04 3.09745e+01 8.84894e+01 -9.16790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46585e+04 -1.52836e+04 -1.26072e+05 3.14290e+04 -9.46432e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 5.01984e+01 1.88095e-04 DD step 24510999 load imb.: force 19.0% Step Time Lambda 24511000 490220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09435e+03 1.21985e+04 4.17657e+01 6.88516e+01 -9.13291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47984e+04 -1.52729e+04 -1.25997e+05 3.11337e+04 -9.48632e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 7.91618e+01 1.91846e-04 DD step 24511499 load imb.: force 20.2% Step Time Lambda 24511500 490230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09199e+03 1.21652e+04 2.88448e+01 6.46891e+01 -9.14744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46037e+04 -1.51614e+04 -1.25889e+05 3.14593e+04 -9.44295e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 -6.07261e+01 2.02957e-04 DD step 24511999 load imb.: force 18.7% Step Time Lambda 24512000 490240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23236e+03 1.22864e+04 3.17508e+01 5.57719e+01 -9.10748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49814e+04 -1.52436e+04 -1.25693e+05 3.12920e+04 -9.44014e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 -7.11299e+01 1.91910e-04 DD step 24512499 load imb.: force 20.2% Step Time Lambda 24512500 490250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00909e+03 1.21536e+04 2.48653e+01 5.45386e+01 -9.14227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49221e+04 -1.52264e+04 -1.26329e+05 3.18598e+04 -9.44694e+04 Temperature Pressure (bar) Constr. rmsd 3.04754e+02 -3.47134e+01 2.01110e-04 DD step 24512999 load imb.: force 17.6% Step Time Lambda 24513000 490260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88395e+03 1.23377e+04 2.79958e+01 5.05960e+01 -9.15654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50152e+04 -1.52261e+04 -1.26506e+05 3.19574e+04 -9.45490e+04 Temperature Pressure (bar) Constr. rmsd 3.05688e+02 -6.77662e+01 2.04620e-04 DD step 24513499 load imb.: force 20.5% Step Time Lambda 24513500 490270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10820e+03 1.21888e+04 2.78278e+01 6.43593e+01 -9.18973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47543e+04 -1.51910e+04 -1.26453e+05 3.05120e+04 -9.59414e+04 Temperature Pressure (bar) Constr. rmsd 2.91862e+02 -5.16336e+00 2.00414e-04 DD step 24513999 load imb.: force 18.9% Step Time Lambda 24514000 490280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10605e+03 1.20847e+04 2.27004e+01 6.26284e+01 -9.10387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44844e+04 -1.52410e+04 -1.25488e+05 3.19587e+04 -9.35294e+04 Temperature Pressure (bar) Constr. rmsd 3.05700e+02 1.86736e+01 2.00950e-04 DD step 24514499 load imb.: force 21.6% Step Time Lambda 24514500 490290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08707e+03 1.21485e+04 2.36911e+01 8.82219e+01 -9.11419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45568e+04 -1.53288e+04 -1.25680e+05 3.15462e+04 -9.41339e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 -1.66209e+01 1.87861e-04 DD step 24514999 load imb.: force 18.0% Step Time Lambda 24515000 490300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12137e+03 1.22335e+04 1.94162e+01 5.53050e+01 -9.15340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42821e+04 -1.52796e+04 -1.25666e+05 3.13410e+04 -9.43252e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 -5.40661e+01 1.80624e-04 DD step 24515499 load imb.: force 19.2% Step Time Lambda 24515500 490310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88688e+03 1.21411e+04 2.28269e+01 6.54992e+01 -9.13547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48277e+04 -1.51617e+04 -1.26228e+05 3.14151e+04 -9.48128e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 3.10904e+01 2.03523e-04 DD step 24515999 load imb.: force 19.4% Step Time Lambda 24516000 490320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97796e+03 1.21512e+04 2.23335e+01 5.43766e+01 -9.16807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44523e+04 -1.52052e+04 -1.26132e+05 3.13277e+04 -9.48047e+04 Temperature Pressure (bar) Constr. rmsd 2.99665e+02 1.59641e+02 1.82697e-04 DD step 24516499 load imb.: force 19.1% Step Time Lambda 24516500 490330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06286e+03 1.22143e+04 2.76888e+01 5.32138e+01 -9.11413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48413e+04 -1.53390e+04 -1.25964e+05 3.15409e+04 -9.44227e+04 Temperature Pressure (bar) Constr. rmsd 3.01704e+02 -2.97249e+01 2.01650e-04 DD step 24516999 load imb.: force 16.3% Step Time Lambda 24517000 490340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94629e+03 1.22753e+04 2.51160e+01 4.26306e+01 -9.08771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49270e+04 -1.51938e+04 -1.25709e+05 3.17566e+04 -9.39521e+04 Temperature Pressure (bar) Constr. rmsd 3.03767e+02 -5.52688e+01 2.05695e-04 DD step 24517499 load imb.: force 19.8% Step Time Lambda 24517500 490350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01826e+03 1.21940e+04 2.61853e+01 5.25579e+01 -9.06056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49056e+04 -1.52223e+04 -1.25442e+05 3.14968e+04 -9.39456e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 -6.99723e+01 1.92806e-04 DD step 24517999 load imb.: force 24.6% Step Time Lambda 24518000 490360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12183e+03 1.22183e+04 3.05266e+01 4.74000e+01 -9.15874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53696e+04 -1.54241e+04 -1.26963e+05 3.10063e+04 -9.59567e+04 Temperature Pressure (bar) Constr. rmsd 2.96591e+02 2.78453e+01 1.89922e-04 DD step 24518499 load imb.: force 21.6% Step Time Lambda 24518500 490370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87216e+03 1.22896e+04 2.67181e+01 6.09594e+01 -9.15137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48047e+04 -1.52574e+04 -1.26326e+05 3.13142e+04 -9.50121e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 2.08138e+01 1.86523e-04 DD step 24518999 load imb.: force 20.6% Step Time Lambda 24519000 490380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01598e+03 1.21401e+04 2.38168e+01 5.13979e+01 -9.13366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43133e+04 -1.51591e+04 -1.25578e+05 3.17914e+04 -9.37863e+04 Temperature Pressure (bar) Constr. rmsd 3.04100e+02 -3.01251e+01 2.03961e-04 DD step 24519499 load imb.: force 24.8% Step Time Lambda 24519500 490390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15357e+03 1.22255e+04 2.31508e+01 5.52545e+01 -9.09829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44238e+04 -1.52887e+04 -1.25238e+05 3.14918e+04 -9.37462e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 -2.92177e+01 1.99250e-04 DD step 24519999 load imb.: force 18.4% Step Time Lambda 24520000 490400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92148e+03 1.23570e+04 3.49862e+01 4.78423e+01 -9.12316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46529e+04 -1.53291e+04 -1.25852e+05 3.19263e+04 -9.39260e+04 Temperature Pressure (bar) Constr. rmsd 3.05391e+02 -2.29607e+01 2.02882e-04 DD step 24520499 load imb.: force 16.2% Step Time Lambda 24520500 490410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08124e+03 1.22601e+04 2.77974e+01 7.35365e+01 -9.20054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47335e+04 -1.53865e+04 -1.26683e+05 3.23195e+04 -9.43632e+04 Temperature Pressure (bar) Constr. rmsd 3.09152e+02 -1.51548e+01 2.13205e-04 DD step 24520999 load imb.: force 16.3% Step Time Lambda 24521000 490420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15211e+03 1.20896e+04 2.48061e+01 6.39292e+01 -9.14029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42338e+04 -1.50325e+04 -1.25339e+05 3.14832e+04 -9.38555e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 -9.99966e+01 1.92740e-04 DD step 24521499 load imb.: force 17.5% Step Time Lambda 24521500 490430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25552e+03 1.23118e+04 8.93492e+00 6.34056e+01 -9.10150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55403e+04 -1.53185e+04 -1.26234e+05 3.14013e+04 -9.48329e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 -5.33054e+01 1.96227e-04 DD step 24521999 load imb.: force 18.4% Step Time Lambda 24522000 490440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99058e+03 1.20689e+04 3.28874e+01 4.63083e+01 -9.09662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49655e+04 -1.51989e+04 -1.25992e+05 3.14395e+04 -9.45525e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 3.18700e+01 1.94670e-04 DD step 24522499 load imb.: force 23.6% Step Time Lambda 24522500 490450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12580e+03 1.20693e+04 2.49394e+01 3.40396e+01 -9.13287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49852e+04 -1.52112e+04 -1.26271e+05 3.16041e+04 -9.46668e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 1.83909e+01 2.05531e-04 DD step 24522999 load imb.: force 17.4% Step Time Lambda 24523000 490460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00850e+03 1.21988e+04 2.77530e+01 4.45410e+01 -9.09795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48914e+04 -1.52289e+04 -1.25820e+05 3.12588e+04 -9.45614e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 7.17836e+00 1.88120e-04 DD step 24523499 load imb.: force 21.2% Step Time Lambda 24523500 490470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94194e+03 1.24090e+04 2.78675e+01 7.00288e+01 -9.13129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48753e+04 -1.52879e+04 -1.26027e+05 3.12775e+04 -9.47497e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 -2.48489e+01 2.00086e-04 DD step 24523999 load imb.: force 22.0% Step Time Lambda 24524000 490480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08709e+03 1.22303e+04 4.18687e+01 5.55519e+01 -9.15695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51554e+04 -1.52110e+04 -1.26521e+05 3.13553e+04 -9.51658e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 4.10363e+01 2.00003e-04 DD step 24524499 load imb.: force 22.0% Step Time Lambda 24524500 490490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97034e+03 1.22615e+04 2.92925e+01 6.26130e+01 -9.17265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56065e+04 -1.52987e+04 -1.27308e+05 3.14025e+04 -9.59054e+04 Temperature Pressure (bar) Constr. rmsd 3.00380e+02 2.03605e+02 1.87874e-04 DD step 24524999 load imb.: force 21.9% Step Time Lambda 24525000 490500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00178e+03 1.22751e+04 3.47947e+01 5.03956e+01 -9.10458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47777e+04 -1.52810e+04 -1.25742e+05 3.10535e+04 -9.46889e+04 Temperature Pressure (bar) Constr. rmsd 2.97042e+02 3.87659e+01 1.89779e-04 DD step 24525499 load imb.: force 25.2% Step Time Lambda 24525500 490510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93528e+03 1.24464e+04 1.71762e+01 7.68372e+01 -9.10904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49960e+04 -1.53069e+04 -1.25918e+05 3.13281e+04 -9.45896e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 4.85623e+01 1.91647e-04 DD step 24525999 load imb.: force 18.0% Step Time Lambda 24526000 490520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94966e+03 1.23065e+04 2.76386e+01 4.15373e+01 -9.09775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49530e+04 -1.52210e+04 -1.25826e+05 3.11454e+04 -9.46808e+04 Temperature Pressure (bar) Constr. rmsd 2.97921e+02 -3.39223e+01 1.86643e-04 DD step 24526499 load imb.: force 18.2% Step Time Lambda 24526500 490530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02681e+03 1.21854e+04 3.19321e+01 4.89156e+01 -9.13745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45050e+04 -1.50558e+04 -1.25642e+05 3.13216e+04 -9.43206e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 -9.22473e+01 2.01843e-04 DD step 24526999 load imb.: force 19.8% Step Time Lambda 24527000 490540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24865e+03 1.22107e+04 3.44750e+01 4.67635e+01 -9.11900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53675e+04 -1.53797e+04 -1.26397e+05 3.14441e+04 -9.49525e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 5.29414e+01 1.96757e-04 DD step 24527499 load imb.: force 21.1% Step Time Lambda 24527500 490550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94527e+03 1.22221e+04 2.65010e+01 4.98008e+01 -9.13624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46033e+04 -1.50970e+04 -1.25819e+05 3.19679e+04 -9.38512e+04 Temperature Pressure (bar) Constr. rmsd 3.05788e+02 -5.22577e+01 2.01392e-04 DD step 24527999 load imb.: force 18.4% Step Time Lambda 24528000 490560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17917e+03 1.21080e+04 2.32750e+01 6.18310e+01 -9.11419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46852e+04 -1.51962e+04 -1.25651e+05 3.12754e+04 -9.43757e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -1.67325e+01 2.04946e-04 DD step 24528499 load imb.: force 20.8% Step Time Lambda 24528500 490570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88735e+03 1.23059e+04 3.00554e+01 4.55906e+01 -9.16228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57332e+04 -1.53820e+04 -1.27469e+05 3.09982e+04 -9.64709e+04 Temperature Pressure (bar) Constr. rmsd 2.96513e+02 -8.81961e+00 1.92824e-04 DD step 24528999 load imb.: force 17.6% Step Time Lambda 24529000 490580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19129e+03 1.23642e+04 3.92711e+01 5.25724e+01 -9.10279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45475e+04 -1.53729e+04 -1.25301e+05 3.12339e+04 -9.40671e+04 Temperature Pressure (bar) Constr. rmsd 2.98768e+02 -1.35392e+01 1.91260e-04 DD step 24529499 load imb.: force 17.2% Step Time Lambda 24529500 490590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05282e+03 1.22585e+04 2.26556e+01 4.79046e+01 -9.09749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49330e+04 -1.52248e+04 -1.25751e+05 3.12483e+04 -9.45025e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 -5.94916e+01 1.93829e-04 DD step 24529999 load imb.: force 19.1% Step Time Lambda 24530000 490600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98781e+03 1.25119e+04 1.70628e+01 5.38946e+01 -9.14900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52256e+04 -1.52648e+04 -1.26410e+05 3.17929e+04 -9.46169e+04 Temperature Pressure (bar) Constr. rmsd 3.04115e+02 -1.72960e+01 1.96794e-04 DD step 24530499 load imb.: force 17.5% Step Time Lambda 24530500 490610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18770e+03 1.22572e+04 2.41720e+01 4.81321e+01 -9.16684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47205e+04 -1.53933e+04 -1.26265e+05 3.10460e+04 -9.52191e+04 Temperature Pressure (bar) Constr. rmsd 2.96970e+02 -7.53565e+01 1.87625e-04 DD step 24530999 load imb.: force 19.1% Step Time Lambda 24531000 490620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16418e+03 1.21201e+04 2.52357e+01 7.65859e+01 -9.08261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50412e+04 -1.53591e+04 -1.25840e+05 3.10806e+04 -9.47597e+04 Temperature Pressure (bar) Constr. rmsd 2.97301e+02 -5.77650e+01 1.90538e-04 DD step 24531499 load imb.: force 21.7% Step Time Lambda 24531500 490630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15880e+03 1.19457e+04 2.17858e+01 6.30476e+01 -9.11737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47989e+04 -1.52192e+04 -1.26003e+05 3.16330e+04 -9.43696e+04 Temperature Pressure (bar) Constr. rmsd 3.02585e+02 2.43147e+01 1.99668e-04 DD step 24531999 load imb.: force 19.2% Step Time Lambda 24532000 490640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87033e+03 1.22070e+04 3.93438e+01 8.63139e+01 -9.13212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48484e+04 -1.52528e+04 -1.26219e+05 3.12285e+04 -9.49909e+04 Temperature Pressure (bar) Constr. rmsd 2.98716e+02 -5.88306e+01 1.88036e-04 DD step 24532499 load imb.: force 17.6% Step Time Lambda 24532500 490650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97865e+03 1.22373e+04 3.25980e+01 5.65038e+01 -9.16881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48294e+04 -1.51164e+04 -1.26329e+05 3.14181e+04 -9.49108e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 2.14869e+01 1.88102e-04 DD step 24532999 load imb.: force 20.1% Step Time Lambda 24533000 490660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99522e+03 1.21430e+04 4.88448e+01 7.57125e+01 -9.10920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44452e+04 -1.51971e+04 -1.25471e+05 3.10883e+04 -9.43831e+04 Temperature Pressure (bar) Constr. rmsd 2.97375e+02 6.62685e+00 1.96054e-04 DD step 24533499 load imb.: force 20.9% Step Time Lambda 24533500 490670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22458e+03 1.21230e+04 3.49110e+01 5.75423e+01 -9.10750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47579e+04 -1.53921e+04 -1.25785e+05 3.16370e+04 -9.41479e+04 Temperature Pressure (bar) Constr. rmsd 3.02624e+02 3.10577e+01 2.03406e-04 DD step 24533999 load imb.: force 18.7% Step Time Lambda 24534000 490680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12828e+03 1.20581e+04 2.76980e+01 4.94453e+01 -9.11931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52272e+04 -1.51441e+04 -1.26301e+05 3.16059e+04 -9.46949e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 2.05053e+01 1.99225e-04 DD step 24534499 load imb.: force 17.7% Step Time Lambda 24534500 490690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99453e+03 1.24108e+04 2.45609e+01 5.94817e+01 -9.11672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50894e+04 -1.53413e+04 -1.26108e+05 3.15715e+04 -9.45370e+04 Temperature Pressure (bar) Constr. rmsd 3.01997e+02 -1.73547e+01 2.00051e-04 DD step 24534999 load imb.: force 18.4% Step Time Lambda 24535000 490700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10321e+03 1.23744e+04 2.14805e+01 5.71086e+01 -9.17213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49050e+04 -1.53746e+04 -1.26445e+05 3.11339e+04 -9.53108e+04 Temperature Pressure (bar) Constr. rmsd 2.97811e+02 6.49041e+00 1.93203e-04 DD step 24535499 load imb.: force 19.4% Step Time Lambda 24535500 490710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06211e+03 1.24521e+04 3.46964e+01 4.56321e+01 -9.11064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44944e+04 -1.53523e+04 -1.25359e+05 3.12683e+04 -9.40904e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 -4.67722e+01 2.01713e-04 DD step 24535999 load imb.: force 18.1% Step Time Lambda 24536000 490720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15061e+03 1.19617e+04 3.91760e+01 4.25679e+01 -9.10609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45991e+04 -1.51619e+04 -1.25628e+05 3.06226e+04 -9.50052e+04 Temperature Pressure (bar) Constr. rmsd 2.92920e+02 8.08708e+01 1.88510e-04 DD step 24536499 load imb.: force 19.5% Step Time Lambda 24536500 490730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84542e+03 1.22459e+04 2.78509e+01 7.75720e+01 -9.12098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53499e+04 -1.53562e+04 -1.26719e+05 3.12361e+04 -9.54832e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 2.97529e+01 1.85654e-04 DD step 24536999 load imb.: force 19.5% Step Time Lambda 24537000 490740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03826e+03 1.22347e+04 2.45749e+01 6.32113e+01 -9.13227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46714e+04 -1.52664e+04 -1.25900e+05 3.14473e+04 -9.44524e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 3.90100e+01 1.92841e-04 DD step 24537499 load imb.: force 18.9% Step Time Lambda 24537500 490750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08317e+03 1.21311e+04 3.61967e+01 5.74783e+01 -9.11352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45145e+04 -1.52505e+04 -1.25592e+05 3.10265e+04 -9.45657e+04 Temperature Pressure (bar) Constr. rmsd 2.96783e+02 2.59733e+01 1.87837e-04 DD step 24537999 load imb.: force 18.0% Step Time Lambda 24538000 490760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17841e+03 1.21634e+04 2.37370e+01 6.35533e+01 -9.05848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45950e+04 -1.53177e+04 -1.25068e+05 3.17737e+04 -9.32946e+04 Temperature Pressure (bar) Constr. rmsd 3.03931e+02 9.62841e+01 2.04371e-04 DD step 24538499 load imb.: force 17.5% Step Time Lambda 24538500 490770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10040e+03 1.21836e+04 1.96831e+01 7.81712e+01 -9.06931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51831e+04 -1.52314e+04 -1.25726e+05 3.14223e+04 -9.43035e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 3.45370e+01 2.23468e-04 DD step 24538999 load imb.: force 20.9% Step Time Lambda 24539000 490780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87024e+03 1.21496e+04 1.59766e+01 4.87413e+01 -9.15429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40237e+04 -1.51630e+04 -1.25645e+05 3.12681e+04 -9.43768e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 -5.87097e+01 1.97309e-04 DD step 24539499 load imb.: force 18.5% Step Time Lambda 24539500 490790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10029e+03 1.22213e+04 3.72410e+01 5.66057e+01 -9.17011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46614e+04 -1.52600e+04 -1.26207e+05 3.11901e+04 -9.50170e+04 Temperature Pressure (bar) Constr. rmsd 2.98349e+02 -1.05799e+02 2.06585e-04 DD step 24539999 load imb.: force 21.7% Step Time Lambda 24540000 490800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15215e+03 1.21326e+04 3.87413e+01 5.13853e+01 -9.11818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45388e+04 -1.51345e+04 -1.25480e+05 3.13573e+04 -9.41230e+04 Temperature Pressure (bar) Constr. rmsd 2.99948e+02 -3.75627e+01 1.86554e-04 DD step 24540499 load imb.: force 19.8% Step Time Lambda 24540500 490810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03656e+03 1.18914e+04 2.41016e+01 5.67974e+01 -9.09552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39867e+04 -1.51854e+04 -1.25118e+05 3.13246e+04 -9.37939e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 -1.39634e+01 1.93792e-04 DD step 24540999 load imb.: force 18.3% Step Time Lambda 24541000 490820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32492e+03 1.20875e+04 2.35278e+01 6.45974e+01 -9.17270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39327e+04 -1.50477e+04 -1.25207e+05 3.13340e+04 -9.38728e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -1.06965e+01 1.93962e-04 DD step 24541499 load imb.: force 20.5% Step Time Lambda 24541500 490830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97825e+03 1.23827e+04 1.47030e+01 7.20170e+01 -9.11058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42567e+04 -1.52134e+04 -1.25128e+05 3.11235e+04 -9.40048e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 -5.61637e+00 1.86322e-04 DD step 24541999 load imb.: force 21.2% Step Time Lambda 24542000 490840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14781e+03 1.21454e+04 3.77577e+01 5.54948e+01 -9.08734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47180e+04 -1.51967e+04 -1.25402e+05 3.09276e+04 -9.44741e+04 Temperature Pressure (bar) Constr. rmsd 2.95838e+02 -1.29038e+01 1.98486e-04 DD step 24542499 load imb.: force 18.6% Step Time Lambda 24542500 490850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98241e+03 1.20205e+04 2.50742e+01 5.94060e+01 -9.16219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49400e+04 -1.51533e+04 -1.26628e+05 3.17303e+04 -9.48975e+04 Temperature Pressure (bar) Constr. rmsd 3.03516e+02 3.45219e+01 2.16834e-04 DD step 24542999 load imb.: force 17.7% Step Time Lambda 24543000 490860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00699e+03 1.24123e+04 1.78288e+01 8.33362e+01 -9.09193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52057e+04 -1.53098e+04 -1.25914e+05 3.19269e+04 -9.39874e+04 Temperature Pressure (bar) Constr. rmsd 3.05397e+02 -9.86883e+00 2.02832e-04 DD step 24543499 load imb.: force 22.7% Step Time Lambda 24543500 490870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95220e+03 1.24194e+04 1.92418e+01 7.03354e+01 -9.12459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54925e+04 -1.52198e+04 -1.26497e+05 3.17349e+04 -9.47622e+04 Temperature Pressure (bar) Constr. rmsd 3.03560e+02 -4.07568e+01 1.94671e-04 DD step 24543999 load imb.: force 22.4% Step Time Lambda 24544000 490880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08673e+03 1.22691e+04 1.74490e+01 6.79988e+01 -9.13762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47452e+04 -1.53437e+04 -1.26024e+05 3.15158e+04 -9.45080e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 -6.49057e+01 2.05191e-04 DD step 24544499 load imb.: force 21.2% Step Time Lambda 24544500 490890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08462e+03 1.23695e+04 2.08718e+01 5.73620e+01 -9.14310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49071e+04 -1.54018e+04 -1.26208e+05 3.15274e+04 -9.46801e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -5.79238e+01 1.95300e-04 DD step 24544999 load imb.: force 19.3% Step Time Lambda 24545000 490900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01441e+03 1.18308e+04 2.86060e+01 6.57263e+01 -9.10167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40978e+04 -1.49713e+04 -1.25146e+05 3.10923e+04 -9.40540e+04 Temperature Pressure (bar) Constr. rmsd 2.97413e+02 2.81761e+00 1.93955e-04 DD step 24545499 load imb.: force 17.4% Step Time Lambda 24545500 490910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80131e+03 1.23728e+04 2.59871e+01 6.36388e+01 -9.18240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44858e+04 -1.50847e+04 -1.26131e+05 3.14208e+04 -9.47099e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 -1.68427e+01 2.02332e-04 DD step 24545999 load imb.: force 19.2% Step Time Lambda 24546000 490920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96100e+03 1.23226e+04 2.86973e+01 7.22550e+01 -9.08966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48697e+04 -1.52756e+04 -1.25657e+05 3.11341e+04 -9.45233e+04 Temperature Pressure (bar) Constr. rmsd 2.97813e+02 6.26502e+01 1.88438e-04 DD step 24546499 load imb.: force 18.6% Step Time Lambda 24546500 490930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98871e+03 1.23470e+04 4.05199e+01 6.17887e+01 -9.09160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51748e+04 -1.52778e+04 -1.25931e+05 3.17753e+04 -9.41553e+04 Temperature Pressure (bar) Constr. rmsd 3.03946e+02 9.61095e+01 2.01637e-04 DD step 24546999 load imb.: force 17.8% Step Time Lambda 24547000 490940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07439e+03 1.22852e+04 2.84312e+01 7.64455e+01 -9.15653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47454e+04 -1.51961e+04 -1.26042e+05 3.11431e+04 -9.48993e+04 Temperature Pressure (bar) Constr. rmsd 2.97899e+02 -1.76581e+01 1.93636e-04 DD step 24547499 load imb.: force 17.9% Step Time Lambda 24547500 490950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14571e+03 1.21603e+04 3.33166e+01 5.73353e+01 -9.08192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45243e+04 -1.51785e+04 -1.25125e+05 3.12847e+04 -9.38407e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 -5.52357e+01 2.01414e-04 DD step 24547999 load imb.: force 19.6% Step Time Lambda 24548000 490960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06645e+03 1.21983e+04 3.40798e+01 7.29078e+01 -9.14607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47753e+04 -1.52671e+04 -1.26131e+05 3.17688e+04 -9.43626e+04 Temperature Pressure (bar) Constr. rmsd 3.03884e+02 1.23559e+01 1.89879e-04 DD step 24548499 load imb.: force 20.0% Step Time Lambda 24548500 490970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01374e+03 1.19560e+04 4.18616e+01 6.29713e+01 -9.12721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44275e+04 -1.51189e+04 -1.25744e+05 3.17358e+04 -9.40080e+04 Temperature Pressure (bar) Constr. rmsd 3.03569e+02 -2.49522e+01 2.03107e-04 DD step 24548999 load imb.: force 18.8% Step Time Lambda 24549000 490980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02402e+03 1.22094e+04 2.14223e+01 6.35748e+01 -9.16024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42701e+04 -1.51381e+04 -1.25692e+05 3.09742e+04 -9.47180e+04 Temperature Pressure (bar) Constr. rmsd 2.96283e+02 -1.07354e+01 2.04636e-04 DD step 24549499 load imb.: force 20.0% Step Time Lambda 24549500 490990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94740e+03 1.21866e+04 2.64486e+01 6.71480e+01 -9.07089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51372e+04 -1.51438e+04 -1.25762e+05 3.10772e+04 -9.46850e+04 Temperature Pressure (bar) Constr. rmsd 2.97269e+02 -9.82407e+00 1.86447e-04 DD step 24549999 load imb.: force 18.9% Step Time Lambda 24550000 491000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04469e+03 1.24280e+04 4.14402e+01 8.90616e+01 -9.08964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55465e+04 -1.54487e+04 -1.26288e+05 3.09018e+04 -9.53866e+04 Temperature Pressure (bar) Constr. rmsd 2.95591e+02 -3.12400e+01 1.93788e-04 DD step 24550499 load imb.: force 22.9% Step Time Lambda 24550500 491010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09714e+03 1.22566e+04 2.90342e+01 4.71777e+01 -9.08889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42672e+04 -1.51981e+04 -1.24924e+05 3.13795e+04 -9.35448e+04 Temperature Pressure (bar) Constr. rmsd 3.00161e+02 -2.21118e+01 1.90980e-04 DD step 24550999 load imb.: force 16.8% Step Time Lambda 24551000 491020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01844e+03 1.21257e+04 2.85757e+01 6.15689e+01 -9.11052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47221e+04 -1.51557e+04 -1.25749e+05 3.12039e+04 -9.45448e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 -3.93902e+00 1.94598e-04 DD step 24551499 load imb.: force 23.7% Step Time Lambda 24551500 491030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07064e+03 1.24220e+04 2.41441e+01 7.14716e+01 -9.07790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49857e+04 -1.53260e+04 -1.25502e+05 3.13394e+04 -9.41631e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 -7.84934e+01 2.00450e-04 DD step 24551999 load imb.: force 21.1% Step Time Lambda 24552000 491040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08484e+03 1.22313e+04 2.88517e+01 8.65428e+01 -9.12408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48510e+04 -1.52859e+04 -1.25946e+05 3.06113e+04 -9.53348e+04 Temperature Pressure (bar) Constr. rmsd 2.92812e+02 3.69163e+01 1.89560e-04 DD step 24552499 load imb.: force 19.0% Step Time Lambda 24552500 491050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01612e+03 1.22493e+04 3.05498e+01 8.42273e+01 -9.06891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54424e+04 -1.51419e+04 -1.25893e+05 3.18115e+04 -9.40816e+04 Temperature Pressure (bar) Constr. rmsd 3.04293e+02 4.74310e+01 1.84911e-04 DD step 24552999 load imb.: force 19.9% Step Time Lambda 24553000 491060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98429e+03 1.23201e+04 3.34707e+01 9.37376e+01 -9.06465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53171e+04 -1.52818e+04 -1.25814e+05 3.14519e+04 -9.43619e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 -3.14154e+01 1.90021e-04 DD step 24553499 load imb.: force 19.0% Step Time Lambda 24553500 491070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07624e+03 1.22747e+04 3.71739e+01 5.14826e+01 -9.12681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50221e+04 -1.52579e+04 -1.26109e+05 3.21329e+04 -9.39756e+04 Temperature Pressure (bar) Constr. rmsd 3.07367e+02 3.42028e+01 1.91701e-04 DD step 24553999 load imb.: force 21.2% Step Time Lambda 24554000 491080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18417e+03 1.23308e+04 5.91927e+01 5.88921e+01 -9.16680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43354e+04 -1.52099e+04 -1.25580e+05 3.08140e+04 -9.47662e+04 Temperature Pressure (bar) Constr. rmsd 2.94751e+02 -4.16467e+01 1.94491e-04 DD step 24554499 load imb.: force 21.7% Step Time Lambda 24554500 491090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06629e+03 1.22536e+04 1.81154e+01 5.86531e+01 -9.09953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46541e+04 -1.51803e+04 -1.25433e+05 3.10413e+04 -9.43917e+04 Temperature Pressure (bar) Constr. rmsd 2.96925e+02 -4.19287e+01 1.90688e-04 DD step 24554999 load imb.: force 22.4% Step Time Lambda 24555000 491100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05160e+03 1.22939e+04 3.45155e+01 4.94881e+01 -9.12198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50088e+04 -1.52801e+04 -1.26079e+05 3.09684e+04 -9.51107e+04 Temperature Pressure (bar) Constr. rmsd 2.96228e+02 -7.82766e+00 1.87465e-04 DD step 24555499 load imb.: force 17.9% Step Time Lambda 24555500 491110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04845e+03 1.20985e+04 4.71135e+01 5.85356e+01 -9.19580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46421e+04 -1.51641e+04 -1.26512e+05 3.16987e+04 -9.48129e+04 Temperature Pressure (bar) Constr. rmsd 3.03213e+02 1.92311e+01 2.03323e-04 DD step 24555999 load imb.: force 20.5% Step Time Lambda 24556000 491120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02884e+03 1.23912e+04 3.50002e+01 8.45663e+01 -9.13211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48696e+04 -1.52056e+04 -1.25857e+05 3.14976e+04 -9.43591e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 -7.33070e+01 1.97975e-04 DD step 24556499 load imb.: force 19.2% Step Time Lambda 24556500 491130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13732e+03 1.21727e+04 3.21396e+01 5.29599e+01 -9.06908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47039e+04 -1.51303e+04 -1.25130e+05 3.17982e+04 -9.33316e+04 Temperature Pressure (bar) Constr. rmsd 3.04165e+02 -1.40955e+01 1.93484e-04 DD step 24556999 load imb.: force 23.9% Step Time Lambda 24557000 491140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11164e+03 1.22713e+04 2.31944e+01 6.13597e+01 -9.09250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47768e+04 -1.52805e+04 -1.25515e+05 3.13912e+04 -9.41237e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 8.81785e+01 2.02509e-04 DD step 24557499 load imb.: force 20.2% Step Time Lambda 24557500 491150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16932e+03 1.23649e+04 3.15578e+01 6.63095e+01 -9.10956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50443e+04 -1.53737e+04 -1.25881e+05 3.14506e+04 -9.44308e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 -4.16662e+01 2.06796e-04 DD step 24557999 load imb.: force 15.9% Step Time Lambda 24558000 491160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29667e+03 1.23506e+04 3.03918e+01 4.91977e+01 -9.17060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42712e+04 -1.53650e+04 -1.25615e+05 3.14524e+04 -9.41629e+04 Temperature Pressure (bar) Constr. rmsd 3.00858e+02 -1.25560e+01 1.92790e-04 DD step 24558499 load imb.: force 21.4% Step Time Lambda 24558500 491170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06975e+03 1.22365e+04 3.45331e+01 7.89451e+01 -9.09085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47700e+04 -1.52385e+04 -1.25497e+05 3.16523e+04 -9.38451e+04 Temperature Pressure (bar) Constr. rmsd 3.02770e+02 1.18843e+01 2.00161e-04 DD step 24558999 load imb.: force 19.6% Step Time Lambda 24559000 491180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98979e+03 1.25341e+04 2.44289e+01 5.14190e+01 -9.10514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49062e+04 -1.53108e+04 -1.25669e+05 3.15666e+04 -9.41021e+04 Temperature Pressure (bar) Constr. rmsd 3.01950e+02 -2.67249e+01 1.98057e-04 DD step 24559499 load imb.: force 19.9% Step Time Lambda 24559500 491190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98455e+03 1.22646e+04 3.98260e+01 4.81844e+01 -9.14933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44522e+04 -1.52952e+04 -1.25904e+05 3.12554e+04 -9.46483e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 5.98686e+01 1.98940e-04 DD step 24559999 load imb.: force 18.8% Step Time Lambda 24560000 491200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91974e+03 1.24517e+04 2.30814e+01 5.14141e+01 -9.09220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52109e+04 -1.53934e+04 -1.26080e+05 3.12612e+04 -9.48191e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 4.23388e+01 1.93023e-04 DD step 24560499 load imb.: force 20.3% Step Time Lambda 24560500 491210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18415e+03 1.24120e+04 2.62867e+01 5.36973e+01 -9.12312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53149e+04 -1.54283e+04 -1.26298e+05 3.14243e+04 -9.48739e+04 Temperature Pressure (bar) Constr. rmsd 3.00589e+02 2.37937e+01 1.97090e-04 DD step 24560999 load imb.: force 16.6% Step Time Lambda 24561000 491220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21499e+03 1.23474e+04 3.47726e+01 7.02937e+01 -9.11049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49964e+04 -1.54597e+04 -1.25894e+05 3.17312e+04 -9.41624e+04 Temperature Pressure (bar) Constr. rmsd 3.03524e+02 1.37988e+01 1.92811e-04 DD step 24561499 load imb.: force 21.7% Step Time Lambda 24561500 491230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15223e+03 1.23846e+04 2.30084e+01 4.34770e+01 -9.13619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52860e+04 -1.53099e+04 -1.26354e+05 3.15103e+04 -9.48441e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 -3.65441e+01 1.94642e-04 DD step 24561999 load imb.: force 17.1% Step Time Lambda 24562000 491240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08371e+03 1.23211e+04 2.47240e+01 5.48685e+01 -9.10922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46619e+04 -1.53816e+04 -1.25651e+05 3.16952e+04 -9.39561e+04 Temperature Pressure (bar) Constr. rmsd 3.03180e+02 1.83076e+01 2.01157e-04 DD step 24562499 load imb.: force 19.7% Step Time Lambda 24562500 491250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15472e+03 1.22204e+04 2.53739e+01 5.95952e+01 -9.15142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43650e+04 -1.53350e+04 -1.25754e+05 3.07523e+04 -9.50018e+04 Temperature Pressure (bar) Constr. rmsd 2.94160e+02 -3.60257e+01 1.99216e-04 DD step 24562999 load imb.: force 17.9% Step Time Lambda 24563000 491260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04401e+03 1.23323e+04 3.02276e+01 4.46044e+01 -9.12546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48238e+04 -1.52437e+04 -1.25871e+05 3.14198e+04 -9.44512e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 8.96360e+01 2.01758e-04 DD step 24563499 load imb.: force 21.6% Step Time Lambda 24563500 491270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06797e+03 1.22333e+04 3.13003e+01 6.44152e+01 -9.14725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43819e+04 -1.52123e+04 -1.25670e+05 3.13213e+04 -9.43485e+04 Temperature Pressure (bar) Constr. rmsd 2.99603e+02 -9.29953e+01 1.94745e-04 DD step 24563999 load imb.: force 22.0% Step Time Lambda 24564000 491280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83741e+03 1.22698e+04 5.67293e+01 1.13638e+02 -9.08366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44571e+04 -1.51558e+04 -1.25172e+05 3.12798e+04 -9.38921e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 1.09079e+01 1.95633e-04 DD step 24564499 load imb.: force 19.1% Step Time Lambda 24564500 491290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15268e+03 1.22287e+04 1.88148e+01 5.64059e+01 -9.15070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49763e+04 -1.52375e+04 -1.26264e+05 3.18668e+04 -9.43974e+04 Temperature Pressure (bar) Constr. rmsd 3.04822e+02 -2.35091e+01 1.98125e-04 DD step 24564999 load imb.: force 18.9% Step Time Lambda 24565000 491300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01332e+03 1.24437e+04 1.36435e+01 4.14356e+01 -9.11071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49898e+04 -1.52943e+04 -1.25879e+05 3.13677e+04 -9.45114e+04 Temperature Pressure (bar) Constr. rmsd 3.00047e+02 2.44483e+00 2.08507e-04 DD step 24565499 load imb.: force 20.8% Step Time Lambda 24565500 491310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11722e+03 1.22552e+04 1.48374e+01 5.85326e+01 -9.13874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51137e+04 -1.52136e+04 -1.26269e+05 3.16547e+04 -9.46142e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 1.07902e+00 1.92044e-04 DD step 24565999 load imb.: force 18.3% Step Time Lambda 24566000 491320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01385e+03 1.21133e+04 2.32727e+01 3.84966e+01 -9.14369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52712e+04 -1.51842e+04 -1.26703e+05 3.10387e+04 -9.56646e+04 Temperature Pressure (bar) Constr. rmsd 2.96900e+02 1.02182e+01 1.92940e-04 DD step 24566499 load imb.: force 19.5% Step Time Lambda 24566500 491330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09685e+03 1.22224e+04 3.56765e+01 7.68086e+01 -9.11936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51676e+04 -1.53618e+04 -1.26291e+05 3.13607e+04 -9.49307e+04 Temperature Pressure (bar) Constr. rmsd 2.99981e+02 3.01903e+01 2.00992e-04 DD step 24566999 load imb.: force 19.9% Step Time Lambda 24567000 491340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25611e+03 1.21486e+04 2.24461e+01 4.26042e+01 -9.12759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46323e+04 -1.53042e+04 -1.25743e+05 3.15416e+04 -9.42011e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 -1.07089e+02 1.85682e-04 DD step 24567499 load imb.: force 22.4% Step Time Lambda 24567500 491350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02125e+03 1.25005e+04 1.65650e+01 4.79986e+01 -9.08304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54258e+04 -1.53881e+04 -1.26058e+05 3.12781e+04 -9.47800e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 3.92107e+00 2.00371e-04 DD step 24567999 load imb.: force 22.3% Step Time Lambda 24568000 491360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00990e+03 1.20995e+04 3.62583e+01 6.01012e+01 -9.09936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49307e+04 -1.52450e+04 -1.25963e+05 3.13421e+04 -9.46213e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 7.85681e+01 1.99894e-04 DD step 24568499 load imb.: force 16.2% Step Time Lambda 24568500 491370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08012e+03 1.21639e+04 2.36095e+01 6.35398e+01 -9.14814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48317e+04 -1.52215e+04 -1.26204e+05 3.14571e+04 -9.47464e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 5.84232e+01 2.01669e-04 DD step 24568999 load imb.: force 18.5% Step Time Lambda 24569000 491380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94075e+03 1.21476e+04 2.59725e+01 4.44838e+01 -9.09812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45311e+04 -1.51364e+04 -1.25490e+05 3.15688e+04 -9.39211e+04 Temperature Pressure (bar) Constr. rmsd 3.01971e+02 9.88187e+01 1.93442e-04 DD step 24569499 load imb.: force 17.6% Step Time Lambda 24569500 491390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15671e+03 1.23039e+04 4.10582e+01 5.15345e+01 -9.10634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45124e+04 -1.52970e+04 -1.25320e+05 3.11577e+04 -9.41619e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 -7.95528e+01 2.02751e-04 DD step 24569999 load imb.: force 17.8% Step Time Lambda 24570000 491400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17622e+03 1.21824e+04 4.24315e+01 5.45890e+01 -9.10322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45705e+04 -1.52492e+04 -1.25396e+05 3.10204e+04 -9.43758e+04 Temperature Pressure (bar) Constr. rmsd 2.96725e+02 3.32954e+01 1.89388e-04 DD step 24570499 load imb.: force 20.5% Step Time Lambda 24570500 491410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07501e+03 1.21601e+04 3.03241e+01 6.10340e+01 -9.15324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52719e+04 -1.51914e+04 -1.26669e+05 3.14121e+04 -9.52571e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 2.72981e+01 1.88056e-04 DD step 24570999 load imb.: force 19.4% Step Time Lambda 24571000 491420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01991e+03 1.22931e+04 2.34017e+01 5.68011e+01 -9.13939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55485e+04 -1.53005e+04 -1.26850e+05 3.13404e+04 -9.55093e+04 Temperature Pressure (bar) Constr. rmsd 2.99786e+02 9.14882e+01 1.95653e-04 DD step 24571499 load imb.: force 19.0% Step Time Lambda 24571500 491430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02573e+03 1.21534e+04 3.71666e+01 6.39738e+01 -9.12391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46386e+04 -1.51333e+04 -1.25731e+05 3.12856e+04 -9.44452e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 4.06871e+00 1.98909e-04 DD step 24571999 load imb.: force 19.6% Step Time Lambda 24572000 491440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04396e+03 1.21032e+04 2.14744e+01 7.11729e+01 -9.19753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41670e+04 -1.51839e+04 -1.26087e+05 3.14701e+04 -9.46164e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 -1.19073e+02 1.99660e-04 DD step 24572499 load imb.: force 17.1% Step Time Lambda 24572500 491450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98275e+03 1.23044e+04 3.64375e+01 5.38529e+01 -9.12724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49614e+04 -1.51355e+04 -1.25992e+05 3.12936e+04 -9.46982e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 1.34833e+01 2.09780e-04 DD step 24572999 load imb.: force 17.0% Step Time Lambda 24573000 491460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03665e+03 1.22741e+04 2.38764e+01 7.77179e+01 -9.17081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51968e+04 -1.52339e+04 -1.26727e+05 3.10917e+04 -9.56348e+04 Temperature Pressure (bar) Constr. rmsd 2.97407e+02 -2.05210e+01 1.98486e-04 DD step 24573499 load imb.: force 20.1% Step Time Lambda 24573500 491470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95849e+03 1.22928e+04 2.77998e+01 8.08255e+01 -9.12221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45653e+04 -1.51793e+04 -1.25607e+05 3.17085e+04 -9.38983e+04 Temperature Pressure (bar) Constr. rmsd 3.03307e+02 -3.81634e+01 2.00487e-04 DD step 24573999 load imb.: force 19.2% Step Time Lambda 24574000 491480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03765e+03 1.20583e+04 4.13197e+01 4.84726e+01 -9.09148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49254e+04 -1.51524e+04 -1.25807e+05 3.15442e+04 -9.42627e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 8.06453e+01 2.00850e-04 DD step 24574499 load imb.: force 16.9% Step Time Lambda 24574500 491490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04868e+03 1.20636e+04 2.78267e+01 6.73267e+01 -9.11152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44632e+04 -1.52419e+04 -1.25613e+05 3.21362e+04 -9.34766e+04 Temperature Pressure (bar) Constr. rmsd 3.07399e+02 3.71036e+01 2.02271e-04 DD step 24574999 load imb.: force 18.7% Step Time Lambda 24575000 491500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24340e+03 1.22949e+04 2.00764e+01 4.71713e+01 -9.11921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46561e+04 -1.52753e+04 -1.25518e+05 3.20790e+04 -9.34388e+04 Temperature Pressure (bar) Constr. rmsd 3.06852e+02 5.22665e+01 1.99572e-04 DD step 24575499 load imb.: force 21.5% Step Time Lambda 24575500 491510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24157e+03 1.21440e+04 3.87864e+01 6.30729e+01 -9.12282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46707e+04 -1.52094e+04 -1.25621e+05 3.16213e+04 -9.39997e+04 Temperature Pressure (bar) Constr. rmsd 3.02473e+02 3.47669e+01 1.96291e-04 DD step 24575999 load imb.: force 20.0% Step Time Lambda 24576000 491520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13639e+03 1.23773e+04 2.61389e+01 3.91032e+01 -9.18110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48722e+04 -1.52187e+04 -1.26323e+05 3.10376e+04 -9.52853e+04 Temperature Pressure (bar) Constr. rmsd 2.96890e+02 1.29337e+02 2.06048e-04 DD step 24576499 load imb.: force 18.8% Step Time Lambda 24576500 491530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03118e+03 1.23240e+04 3.93166e+01 6.33841e+01 -9.10651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41934e+04 -1.52220e+04 -1.25023e+05 3.10195e+04 -9.40032e+04 Temperature Pressure (bar) Constr. rmsd 2.96717e+02 4.91595e+01 1.93996e-04 DD step 24576999 load imb.: force 17.5% Step Time Lambda 24577000 491540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04709e+03 1.22177e+04 3.08847e+01 6.91631e+01 -9.13333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42936e+04 -1.52532e+04 -1.25515e+05 3.11888e+04 -9.43264e+04 Temperature Pressure (bar) Constr. rmsd 2.98336e+02 -3.40213e+01 2.00032e-04 DD step 24577499 load imb.: force 22.3% Step Time Lambda 24577500 491550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14409e+03 1.22471e+04 3.20028e+01 5.09625e+01 -9.15133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48112e+04 -1.52095e+04 -1.26060e+05 3.12065e+04 -9.48534e+04 Temperature Pressure (bar) Constr. rmsd 2.98505e+02 4.66312e+00 1.96159e-04 DD step 24577999 load imb.: force 23.5% Step Time Lambda 24578000 491560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12335e+03 1.23867e+04 2.94557e+01 5.34834e+01 -9.13594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46028e+04 -1.53343e+04 -1.25704e+05 3.11078e+04 -9.45958e+04 Temperature Pressure (bar) Constr. rmsd 2.97561e+02 7.40149e+01 1.92365e-04 DD step 24578499 load imb.: force 16.7% Step Time Lambda 24578500 491570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05415e+03 1.21415e+04 3.46368e+01 7.56496e+01 -9.10269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45952e+04 -1.52444e+04 -1.25561e+05 3.09545e+04 -9.46061e+04 Temperature Pressure (bar) Constr. rmsd 2.96095e+02 4.47484e+01 1.94141e-04 DD step 24578999 load imb.: force 25.3% Step Time Lambda 24579000 491580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04388e+03 1.19818e+04 3.51018e+01 7.21378e+01 -9.11844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46141e+04 -1.51437e+04 -1.25809e+05 3.13861e+04 -9.44232e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 -2.42550e+01 1.91233e-04 DD step 24579499 load imb.: force 19.8% Step Time Lambda 24579500 491590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08792e+03 1.24884e+04 3.36597e+01 5.58843e+01 -9.06222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52538e+04 -1.54677e+04 -1.25678e+05 3.15602e+04 -9.41176e+04 Temperature Pressure (bar) Constr. rmsd 3.01889e+02 -1.03762e+02 2.17769e-04 DD step 24579999 load imb.: force 21.0% Step Time Lambda 24580000 491600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23538e+03 1.21202e+04 3.77628e+01 5.76715e+01 -9.14522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45884e+04 -1.52956e+04 -1.25885e+05 3.15958e+04 -9.42893e+04 Temperature Pressure (bar) Constr. rmsd 3.02229e+02 -5.42161e+01 1.83706e-04 DD step 24580499 load imb.: force 17.6% Step Time Lambda 24580500 491610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05392e+03 1.21916e+04 3.44342e+01 6.12257e+01 -9.13701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43343e+04 -1.52286e+04 -1.25592e+05 3.16301e+04 -9.39617e+04 Temperature Pressure (bar) Constr. rmsd 3.02557e+02 4.03903e+01 1.97776e-04 DD step 24580999 load imb.: force 20.7% Step Time Lambda 24581000 491620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00453e+03 1.22026e+04 3.67625e+01 6.49316e+01 -9.09929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46477e+04 -1.52240e+04 -1.25556e+05 3.08415e+04 -9.47142e+04 Temperature Pressure (bar) Constr. rmsd 2.95014e+02 -2.56500e+01 1.88807e-04 DD step 24581499 load imb.: force 18.9% Step Time Lambda 24581500 491630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05898e+03 1.21109e+04 2.97750e+01 3.70201e+01 -9.11676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47674e+04 -1.52387e+04 -1.25937e+05 3.16371e+04 -9.43001e+04 Temperature Pressure (bar) Constr. rmsd 3.02624e+02 -6.21877e+01 1.90336e-04 DD step 24581999 load imb.: force 20.7% Step Time Lambda 24582000 491640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04628e+03 1.22734e+04 2.06761e+01 6.09706e+01 -9.11690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45896e+04 -1.51543e+04 -1.25512e+05 3.13302e+04 -9.41814e+04 Temperature Pressure (bar) Constr. rmsd 2.99689e+02 9.41154e+01 1.91636e-04 DD step 24582499 load imb.: force 18.3% Step Time Lambda 24582500 491650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13332e+03 1.22289e+04 1.86198e+01 4.84615e+01 -9.14631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53591e+04 -1.53550e+04 -1.26748e+05 3.11544e+04 -9.55934e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 3.22001e+01 2.02768e-04 DD step 24582999 load imb.: force 18.6% Step Time Lambda 24583000 491660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98334e+03 1.22217e+04 2.91024e+01 6.06244e+01 -9.14318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47471e+04 -1.52201e+04 -1.26104e+05 3.14917e+04 -9.46124e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 -5.25309e+01 2.01514e-04 DD step 24583499 load imb.: force 22.9% Step Time Lambda 24583500 491670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99135e+03 1.23091e+04 2.18309e+01 6.00797e+01 -9.14025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48701e+04 -1.53082e+04 -1.26199e+05 3.13313e+04 -9.48673e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 -3.85544e+01 1.92326e-04 DD step 24583999 load imb.: force 18.1% Step Time Lambda 24584000 491680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12200e+03 1.22854e+04 2.42200e+01 5.93457e+01 -9.10156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51773e+04 -1.52274e+04 -1.25929e+05 3.11010e+04 -9.48284e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 6.55099e+01 1.91708e-04 DD step 24584499 load imb.: force 24.8% Step Time Lambda 24584500 491690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92660e+03 1.20617e+04 2.47087e+01 5.12989e+01 -9.11639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43528e+04 -1.51045e+04 -1.25557e+05 3.15632e+04 -9.39935e+04 Temperature Pressure (bar) Constr. rmsd 3.01918e+02 3.14381e+01 1.91435e-04 DD step 24584999 load imb.: force 24.4% Step Time Lambda 24585000 491700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07309e+03 1.23163e+04 3.16810e+01 6.14081e+01 -9.14330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43929e+04 -1.51641e+04 -1.25507e+05 3.14234e+04 -9.40840e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 2.74878e+01 1.88228e-04 DD step 24585499 load imb.: force 22.9% Step Time Lambda 24585500 491710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92303e+03 1.23505e+04 3.62549e+01 4.90261e+01 -9.07925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54405e+04 -1.51348e+04 -1.26009e+05 3.13972e+04 -9.46119e+04 Temperature Pressure (bar) Constr. rmsd 3.00330e+02 -1.84108e+01 2.05203e-04 DD step 24585999 load imb.: force 20.8% Step Time Lambda 24586000 491720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08140e+03 1.24263e+04 2.18176e+01 4.20415e+01 -9.11766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50817e+04 -1.53350e+04 -1.26022e+05 3.18574e+04 -9.41642e+04 Temperature Pressure (bar) Constr. rmsd 3.04732e+02 -3.84880e+01 2.02251e-04 DD step 24586499 load imb.: force 20.5% Step Time Lambda 24586500 491730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88583e+03 1.22794e+04 2.39693e+01 9.13228e+01 -9.11183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44404e+04 -1.51735e+04 -1.25452e+05 3.17557e+04 -9.36960e+04 Temperature Pressure (bar) Constr. rmsd 3.03758e+02 -7.49913e+01 1.93698e-04 DD step 24586999 load imb.: force 21.3% Step Time Lambda 24587000 491740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93017e+03 1.23970e+04 3.14808e+01 6.32721e+01 -9.14140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49753e+04 -1.53689e+04 -1.26336e+05 3.15074e+04 -9.48288e+04 Temperature Pressure (bar) Constr. rmsd 3.01383e+02 1.90596e+01 1.94855e-04 DD step 24587499 load imb.: force 20.9% Step Time Lambda 24587500 491750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88999e+03 1.22459e+04 1.84226e+01 7.64534e+01 -9.07203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51721e+04 -1.52590e+04 -1.25921e+05 3.12266e+04 -9.46940e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 4.65370e+01 1.92798e-04 DD step 24587999 load imb.: force 23.8% Step Time Lambda 24588000 491760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14610e+03 1.22371e+04 2.24838e+01 5.70424e+01 -9.08182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52952e+04 -1.53703e+04 -1.26021e+05 3.08763e+04 -9.51448e+04 Temperature Pressure (bar) Constr. rmsd 2.95347e+02 -3.44439e+01 1.87328e-04 DD step 24588499 load imb.: force 22.1% Step Time Lambda 24588500 491770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99507e+03 1.20706e+04 2.33939e+01 4.67065e+01 -9.12972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41885e+04 -1.52077e+04 -1.25558e+05 3.14005e+04 -9.41572e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -5.84061e+01 1.91730e-04 DD step 24588999 load imb.: force 22.2% Step Time Lambda 24589000 491780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92524e+03 1.21163e+04 2.26634e+01 5.84317e+01 -9.08279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51425e+04 -1.51923e+04 -1.26040e+05 3.12385e+04 -9.48016e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 1.43671e+02 2.10579e-04 DD step 24589499 load imb.: force 21.8% Step Time Lambda 24589500 491790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06195e+03 1.20588e+04 2.51487e+01 5.60979e+01 -9.08888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45358e+04 -1.51835e+04 -1.25406e+05 3.12611e+04 -9.41450e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -4.16450e+01 2.15407e-04 DD step 24589999 load imb.: force 23.4% Step Time Lambda 24590000 491800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91852e+03 1.22055e+04 3.02784e+01 5.52320e+01 -9.10126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50550e+04 -1.52627e+04 -1.26121e+05 3.13393e+04 -9.47815e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 6.43991e+01 1.92542e-04 DD step 24590499 load imb.: force 22.5% Step Time Lambda 24590500 491810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12004e+03 1.25430e+04 2.28820e+01 7.00879e+01 -9.06312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57622e+04 -1.54667e+04 -1.26104e+05 3.16174e+04 -9.44867e+04 Temperature Pressure (bar) Constr. rmsd 3.02436e+02 1.17672e+01 1.95744e-04 DD step 24590999 load imb.: force 18.2% Step Time Lambda 24591000 491820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81847e+03 1.21070e+04 1.43436e+01 4.46813e+01 -9.04997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45738e+04 -1.50630e+04 -1.25152e+05 3.11077e+04 -9.40443e+04 Temperature Pressure (bar) Constr. rmsd 2.97560e+02 -1.45176e+01 1.80660e-04 DD step 24591499 load imb.: force 20.5% Step Time Lambda 24591500 491830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93058e+03 1.21887e+04 2.52135e+01 5.42714e+01 -9.10132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50526e+04 -1.52192e+04 -1.26086e+05 3.13841e+04 -9.47022e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 5.36059e+01 1.93473e-04 DD step 24591999 load imb.: force 23.7% Step Time Lambda 24592000 491840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01371e+03 1.21761e+04 2.04785e+01 7.44329e+01 -9.13273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47838e+04 -1.52408e+04 -1.26067e+05 3.09431e+04 -9.51241e+04 Temperature Pressure (bar) Constr. rmsd 2.95986e+02 4.16889e+01 1.88149e-04 DD step 24592499 load imb.: force 21.3% Step Time Lambda 24592500 491850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13915e+03 1.22019e+04 1.89569e+01 6.08916e+01 -9.13476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48843e+04 -1.52353e+04 -1.26046e+05 3.14047e+04 -9.46416e+04 Temperature Pressure (bar) Constr. rmsd 3.00401e+02 -7.55527e+01 1.88029e-04 DD step 24592999 load imb.: force 19.0% Step Time Lambda 24593000 491860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98045e+03 1.23880e+04 3.31772e+01 6.57510e+01 -9.04687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51003e+04 -1.52438e+04 -1.25345e+05 3.13269e+04 -9.40186e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 3.53110e+01 1.98137e-04 DD step 24593499 load imb.: force 17.0% Step Time Lambda 24593500 491870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95339e+03 1.22489e+04 1.99363e+01 4.79992e+01 -9.11673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47740e+04 -1.51555e+04 -1.25826e+05 3.18990e+04 -9.39275e+04 Temperature Pressure (bar) Constr. rmsd 3.05130e+02 -3.27336e+01 1.94222e-04 DD step 24593999 load imb.: force 24.1% Step Time Lambda 24594000 491880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90578e+03 1.21892e+04 2.95942e+01 5.27341e+01 -9.07362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51357e+04 -1.50681e+04 -1.25763e+05 3.14216e+04 -9.43412e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 3.90095e+01 1.98862e-04 DD step 24594499 load imb.: force 19.2% Step Time Lambda 24594500 491890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89645e+03 1.21446e+04 2.22249e+01 4.35016e+01 -9.05248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48603e+04 -1.51499e+04 -1.25428e+05 3.14937e+04 -9.39345e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 6.02292e+01 1.93298e-04 DD step 24594999 load imb.: force 18.4% Step Time Lambda 24595000 491900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02180e+03 1.24130e+04 2.27215e+01 7.25122e+01 -9.09552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50577e+04 -1.53378e+04 -1.25821e+05 3.13915e+04 -9.44291e+04 Temperature Pressure (bar) Constr. rmsd 3.00275e+02 -2.83980e+00 1.94840e-04 DD step 24595499 load imb.: force 19.8% Step Time Lambda 24595500 491910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20190e+03 1.20981e+04 2.67785e+01 6.61937e+01 -9.10590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47086e+04 -1.51573e+04 -1.25532e+05 3.12786e+04 -9.42534e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 -1.65406e+01 1.98474e-04 DD step 24595999 load imb.: force 21.4% Step Time Lambda 24596000 491920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19076e+03 1.19548e+04 3.85076e+01 4.59629e+01 -9.12182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40680e+04 -1.52437e+04 -1.25300e+05 3.09545e+04 -9.43453e+04 Temperature Pressure (bar) Constr. rmsd 2.96095e+02 -7.30292e+01 2.02744e-04 DD step 24596499 load imb.: force 19.9% Step Time Lambda 24596500 491930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82616e+03 1.20397e+04 2.44917e+01 4.93519e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47060e+04 -1.51004e+04 -1.26057e+05 3.14320e+04 -9.46252e+04 Temperature Pressure (bar) Constr. rmsd 3.00663e+02 2.15972e+01 1.88196e-04 DD step 24596999 load imb.: force 17.9% Step Time Lambda 24597000 491940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99361e+03 1.22878e+04 4.90618e+01 5.13077e+01 -9.08314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54330e+04 -1.52917e+04 -1.26174e+05 3.11679e+04 -9.50065e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 1.01034e+02 1.95283e-04 DD step 24597499 load imb.: force 20.6% Step Time Lambda 24597500 491950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89491e+03 1.22681e+04 2.35940e+01 5.70990e+01 -9.11684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52106e+04 -1.52901e+04 -1.26426e+05 3.14711e+04 -9.49544e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 6.99491e+01 1.99169e-04 DD step 24597999 load imb.: force 22.1% Step Time Lambda 24598000 491960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07088e+03 1.23266e+04 2.56373e+01 7.59116e+01 -9.07968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53928e+04 -1.53594e+04 -1.26050e+05 3.10344e+04 -9.50158e+04 Temperature Pressure (bar) Constr. rmsd 2.96859e+02 5.84843e+01 2.00845e-04 DD step 24598499 load imb.: force 18.6% Step Time Lambda 24598500 491970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01365e+03 1.21545e+04 4.55588e+01 4.93135e+01 -9.14654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48083e+04 -1.52961e+04 -1.26307e+05 3.11079e+04 -9.51989e+04 Temperature Pressure (bar) Constr. rmsd 2.97562e+02 6.24128e+00 1.91168e-04 DD step 24598999 load imb.: force 18.1% Step Time Lambda 24599000 491980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18878e+03 1.22373e+04 2.66947e+01 8.85167e+01 -9.12637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45446e+04 -1.52217e+04 -1.25489e+05 3.11085e+04 -9.43801e+04 Temperature Pressure (bar) Constr. rmsd 2.97568e+02 -2.00215e+01 1.89208e-04 DD step 24599499 load imb.: force 21.7% Step Time Lambda 24599500 491990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15959e+03 1.23216e+04 3.19253e+01 4.86213e+01 -9.11161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56248e+04 -1.54063e+04 -1.26585e+05 3.15033e+04 -9.50821e+04 Temperature Pressure (bar) Constr. rmsd 3.01345e+02 5.23462e+00 2.04662e-04 DD step 24599999 load imb.: force 20.8% Step Time Lambda 24600000 492000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22466e+03 1.22973e+04 2.38027e+01 5.36169e+01 -9.11495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50955e+04 -1.53155e+04 -1.25961e+05 3.13539e+04 -9.46073e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 -6.99382e+01 1.87719e-04 DD step 24600499 load imb.: force 18.1% Step Time Lambda 24600500 492010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99746e+03 1.21682e+04 2.90368e+01 6.95532e+01 -9.12826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53052e+04 -1.52434e+04 -1.26567e+05 3.17799e+04 -9.47871e+04 Temperature Pressure (bar) Constr. rmsd 3.03990e+02 3.86606e+01 1.89872e-04 DD step 24600999 load imb.: force 20.2% Step Time Lambda 24601000 492020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00715e+03 1.20611e+04 2.56292e+01 8.14968e+01 -9.15800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48177e+04 -1.50973e+04 -1.26320e+05 3.15243e+04 -9.47955e+04 Temperature Pressure (bar) Constr. rmsd 3.01545e+02 1.86375e+00 2.02646e-04 DD step 24601499 load imb.: force 18.6% Step Time Lambda 24601500 492030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24567e+03 1.21998e+04 1.38866e+01 4.81222e+01 -9.19007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47654e+04 -1.50780e+04 -1.26237e+05 3.17601e+04 -9.44764e+04 Temperature Pressure (bar) Constr. rmsd 3.03801e+02 3.96247e+00 1.98092e-04 DD step 24601999 load imb.: force 19.3% Step Time Lambda 24602000 492040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88584e+03 1.21557e+04 1.74734e+01 6.79440e+01 -9.09761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42115e+04 -1.51440e+04 -1.25205e+05 3.11039e+04 -9.41006e+04 Temperature Pressure (bar) Constr. rmsd 2.97524e+02 -6.76114e+01 1.95947e-04 DD step 24602499 load imb.: force 17.6% Step Time Lambda 24602500 492050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85689e+03 1.21144e+04 1.49197e+01 5.70563e+01 -9.15360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47539e+04 -1.51771e+04 -1.26424e+05 3.11247e+04 -9.52991e+04 Temperature Pressure (bar) Constr. rmsd 2.97723e+02 5.50374e+01 1.90260e-04 DD step 24602999 load imb.: force 20.1% Step Time Lambda 24603000 492060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18335e+03 1.23549e+04 1.55242e+01 7.85235e+01 -9.09169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51702e+04 -1.53427e+04 -1.25798e+05 3.14852e+04 -9.43124e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 -6.61485e+01 1.85483e-04 DD step 24603499 load imb.: force 20.4% Step Time Lambda 24603500 492070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10416e+03 1.20653e+04 3.15253e+01 4.74264e+01 -9.15242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46434e+04 -1.53380e+04 -1.26257e+05 3.11270e+04 -9.51302e+04 Temperature Pressure (bar) Constr. rmsd 2.97745e+02 -1.29569e+02 1.96256e-04 DD step 24603999 load imb.: force 20.7% Step Time Lambda 24604000 492080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18289e+03 1.22433e+04 2.95800e+01 6.19559e+01 -9.13274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42992e+04 -1.52871e+04 -1.25396e+05 3.11507e+04 -9.42453e+04 Temperature Pressure (bar) Constr. rmsd 2.97971e+02 1.86928e+01 1.86998e-04 DD step 24604499 load imb.: force 19.3% Step Time Lambda 24604500 492090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21813e+03 1.24130e+04 3.22420e+01 5.57259e+01 -9.19187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51281e+04 -1.53249e+04 -1.26653e+05 3.16984e+04 -9.49543e+04 Temperature Pressure (bar) Constr. rmsd 3.03211e+02 7.70168e+01 1.89150e-04 DD step 24604999 load imb.: force 19.0% Step Time Lambda 24605000 492100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10002e+03 1.19087e+04 3.17212e+01 7.05290e+01 -9.10367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47313e+04 -1.51039e+04 -1.25761e+05 3.13834e+04 -9.43776e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 3.22295e+01 1.90514e-04 DD step 24605499 load imb.: force 19.4% Step Time Lambda 24605500 492110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96462e+03 1.21207e+04 1.95842e+01 5.17980e+01 -9.09394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43136e+04 -1.51644e+04 -1.25261e+05 3.16795e+04 -9.35812e+04 Temperature Pressure (bar) Constr. rmsd 3.03030e+02 2.58477e+01 1.91357e-04 DD step 24605999 load imb.: force 18.7% Step Time Lambda 24606000 492120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20129e+03 1.21776e+04 3.11928e+01 3.27460e+01 -9.17939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47866e+04 -1.53557e+04 -1.26493e+05 3.17350e+04 -9.47584e+04 Temperature Pressure (bar) Constr. rmsd 3.03561e+02 -4.13022e+01 2.01643e-04 DD step 24606499 load imb.: force 20.9% Step Time Lambda 24606500 492130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03326e+03 1.23714e+04 2.88608e+01 4.70768e+01 -9.08936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53062e+04 -1.54066e+04 -1.26126e+05 3.10587e+04 -9.50671e+04 Temperature Pressure (bar) Constr. rmsd 2.97091e+02 4.01990e+01 2.00571e-04 DD step 24606999 load imb.: force 20.0% Step Time Lambda 24607000 492140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78775e+03 1.22828e+04 2.31537e+01 3.88804e+01 -9.10333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54886e+04 -1.52524e+04 -1.26642e+05 3.12866e+04 -9.53551e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 -8.15145e+00 1.99994e-04 DD step 24607499 load imb.: force 19.6% Step Time Lambda 24607500 492150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09709e+03 1.22458e+04 1.98251e+01 6.15303e+01 -9.20160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44537e+04 -1.53478e+04 -1.26393e+05 3.10722e+04 -9.53211e+04 Temperature Pressure (bar) Constr. rmsd 2.97220e+02 -9.32169e+01 2.01387e-04 DD step 24607999 load imb.: force 17.9% Step Time Lambda 24608000 492160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92609e+03 1.21277e+04 2.68840e+01 6.97571e+01 -9.13265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46472e+04 -1.50985e+04 -1.25922e+05 3.10605e+04 -9.48613e+04 Temperature Pressure (bar) Constr. rmsd 2.97108e+02 -2.59736e+01 1.95494e-04 DD step 24608499 load imb.: force 17.1% Step Time Lambda 24608500 492170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12942e+03 1.21805e+04 2.31796e+01 5.78257e+01 -9.08578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49645e+04 -1.52187e+04 -1.25650e+05 3.14877e+04 -9.41623e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 -1.12931e+01 2.06159e-04 DD step 24608999 load imb.: force 17.4% Step Time Lambda 24609000 492180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03165e+03 1.22295e+04 2.86786e+01 5.25656e+01 -9.15664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46138e+04 -1.53005e+04 -1.26138e+05 3.11148e+04 -9.50235e+04 Temperature Pressure (bar) Constr. rmsd 2.97628e+02 -2.72946e+01 2.01896e-04 DD step 24609499 load imb.: force 20.1% Step Time Lambda 24609500 492190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04158e+03 1.19846e+04 2.62581e+01 6.11152e+01 -9.13166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47642e+04 -1.51753e+04 -1.26143e+05 3.14193e+04 -9.47233e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 -3.09374e+01 2.05886e-04 DD step 24609999 load imb.: force 17.7% Step Time Lambda 24610000 492200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08677e+03 1.21823e+04 2.77937e+01 6.94708e+01 -9.12239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49521e+04 -1.52635e+04 -1.26073e+05 3.16119e+04 -9.44613e+04 Temperature Pressure (bar) Constr. rmsd 3.02383e+02 5.84181e+01 1.97879e-04 DD step 24610499 load imb.: force 17.2% Step Time Lambda 24610500 492210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09324e+03 1.23350e+04 2.33952e+01 6.04196e+01 -9.09901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55492e+04 -1.53549e+04 -1.26382e+05 3.11193e+04 -9.52628e+04 Temperature Pressure (bar) Constr. rmsd 2.97672e+02 8.77145e+01 1.92836e-04 DD step 24610999 load imb.: force 18.5% Step Time Lambda 24611000 492220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11782e+03 1.22892e+04 3.15945e+01 5.38225e+01 -9.15046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50920e+04 -1.52920e+04 -1.26396e+05 3.13014e+04 -9.50948e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 -1.67292e+01 1.94629e-04 DD step 24611499 load imb.: force 19.0% Step Time Lambda 24611500 492230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94927e+03 1.24786e+04 3.27395e+01 6.15759e+01 -9.06806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57721e+04 -1.53739e+04 -1.26304e+05 3.14700e+04 -9.48344e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 5.36292e+01 2.00163e-04 DD step 24611999 load imb.: force 19.5% Step Time Lambda 24612000 492240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10248e+03 1.23393e+04 4.24520e+01 5.59372e+01 -9.12577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43473e+04 -1.51669e+04 -1.25232e+05 3.11092e+04 -9.41225e+04 Temperature Pressure (bar) Constr. rmsd 2.97575e+02 -5.27385e+00 2.05305e-04 DD step 24612499 load imb.: force 23.9% Step Time Lambda 24612500 492250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03784e+03 1.23257e+04 2.34242e+01 6.36005e+01 -9.12665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46762e+04 -1.53761e+04 -1.25868e+05 3.13543e+04 -9.45139e+04 Temperature Pressure (bar) Constr. rmsd 2.99919e+02 -8.58711e+00 1.93891e-04 DD step 24612999 load imb.: force 17.4% Step Time Lambda 24613000 492260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04301e+03 1.21812e+04 1.76846e+01 7.31328e+01 -9.13264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49352e+04 -1.52854e+04 -1.26232e+05 3.16312e+04 -9.46008e+04 Temperature Pressure (bar) Constr. rmsd 3.02568e+02 6.33409e+01 2.02660e-04 DD step 24613499 load imb.: force 21.5% Step Time Lambda 24613500 492270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04898e+03 1.20169e+04 2.69861e+01 4.64784e+01 -9.11773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39961e+04 -1.51324e+04 -1.25166e+05 3.10008e+04 -9.41657e+04 Temperature Pressure (bar) Constr. rmsd 2.96538e+02 3.43029e+01 1.94025e-04 DD step 24613999 load imb.: force 22.1% Step Time Lambda 24614000 492280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01931e+03 1.23619e+04 1.90615e+01 5.85463e+01 -9.10543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49570e+04 -1.52308e+04 -1.25783e+05 3.14237e+04 -9.43595e+04 Temperature Pressure (bar) Constr. rmsd 3.00583e+02 6.84076e+01 1.92096e-04 DD step 24614499 load imb.: force 20.5% Step Time Lambda 24614500 492290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12532e+03 1.25286e+04 2.38248e+01 4.25860e+01 -9.03964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47008e+04 -1.53961e+04 -1.24773e+05 3.14491e+04 -9.33238e+04 Temperature Pressure (bar) Constr. rmsd 3.00826e+02 -8.24089e+01 2.09541e-04 DD step 24614999 load imb.: force 18.9% Step Time Lambda 24615000 492300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23683e+03 1.22074e+04 4.77642e+01 6.22056e+01 -9.16080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42549e+04 -1.52540e+04 -1.25563e+05 3.13218e+04 -9.42408e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 -8.42491e+01 1.94507e-04 DD step 24615499 load imb.: force 22.5% Step Time Lambda 24615500 492310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06229e+03 1.20250e+04 2.54110e+01 6.25879e+01 -9.14721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44466e+04 -1.50543e+04 -1.25798e+05 3.10584e+04 -9.47393e+04 Temperature Pressure (bar) Constr. rmsd 2.97089e+02 6.55956e+01 2.00192e-04 DD step 24615999 load imb.: force 19.1% Step Time Lambda 24616000 492320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19757e+03 1.23278e+04 1.58226e+01 7.31778e+01 -9.06011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45303e+04 -1.52258e+04 -1.24743e+05 3.11851e+04 -9.35576e+04 Temperature Pressure (bar) Constr. rmsd 2.98301e+02 -2.48583e+01 1.92084e-04 DD step 24616499 load imb.: force 19.3% Step Time Lambda 24616500 492330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16376e+03 1.21393e+04 1.81522e+01 5.86831e+01 -9.10074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43699e+04 -1.52261e+04 -1.25224e+05 3.18532e+04 -9.33703e+04 Temperature Pressure (bar) Constr. rmsd 3.04692e+02 -2.68125e+01 2.12016e-04 DD step 24616999 load imb.: force 18.3% Step Time Lambda 24617000 492340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14118e+03 1.20733e+04 2.87667e+01 5.99974e+01 -9.08439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38797e+04 -1.51573e+04 -1.24578e+05 3.12982e+04 -9.32794e+04 Temperature Pressure (bar) Constr. rmsd 2.99382e+02 5.88007e+01 1.94538e-04 DD step 24617499 load imb.: force 18.3% Step Time Lambda 24617500 492350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99392e+03 1.20362e+04 2.57143e+01 8.51063e+01 -9.13226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44053e+04 -1.51242e+04 -1.25711e+05 3.12751e+04 -9.44361e+04 Temperature Pressure (bar) Constr. rmsd 2.99161e+02 -1.82241e+01 2.00821e-04 DD step 24617999 load imb.: force 18.3% Step Time Lambda 24618000 492360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95037e+03 1.22141e+04 3.59832e+01 7.32309e+01 -9.09086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44999e+04 -1.52375e+04 -1.25372e+05 3.15758e+04 -9.37965e+04 Temperature Pressure (bar) Constr. rmsd 3.02038e+02 -6.67126e+00 1.95402e-04 DD step 24618499 load imb.: force 21.7% Step Time Lambda 24618500 492370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14362e+03 1.20779e+04 4.63497e+01 6.51108e+01 -9.12527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43627e+04 -1.51995e+04 -1.25482e+05 3.09352e+04 -9.45468e+04 Temperature Pressure (bar) Constr. rmsd 2.95910e+02 -6.77167e+01 1.81269e-04 DD step 24618999 load imb.: force 19.2% Step Time Lambda 24619000 492380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02820e+03 1.23334e+04 2.39869e+01 6.02534e+01 -9.06266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55090e+04 -1.52651e+04 -1.25955e+05 3.17069e+04 -9.42481e+04 Temperature Pressure (bar) Constr. rmsd 3.03292e+02 5.87901e+01 1.98587e-04 DD step 24619499 load imb.: force 19.6% Step Time Lambda 24619500 492390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17290e+03 1.22535e+04 1.95289e+01 6.77278e+01 -9.12586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48868e+04 -1.53654e+04 -1.25997e+05 3.17598e+04 -9.42374e+04 Temperature Pressure (bar) Constr. rmsd 3.03798e+02 -3.73432e+00 1.96541e-04 DD step 24619999 load imb.: force 17.1% Step Time Lambda 24620000 492400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92470e+03 1.19126e+04 3.14549e+01 5.23105e+01 -9.09765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45877e+04 -1.51030e+04 -1.25746e+05 3.14691e+04 -9.42770e+04 Temperature Pressure (bar) Constr. rmsd 3.01018e+02 1.21312e+01 1.95583e-04 DD step 24620499 load imb.: force 20.7% Step Time Lambda 24620500 492410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02777e+03 1.23828e+04 2.99862e+01 5.17408e+01 -9.10738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52491e+04 -1.54467e+04 -1.26277e+05 3.13007e+04 -9.49765e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 3.55485e+01 1.92845e-04 DD step 24620999 load imb.: force 17.0% Step Time Lambda 24621000 492420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03462e+03 1.23789e+04 3.82834e+01 5.45618e+01 -9.11879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44081e+04 -1.53202e+04 -1.25410e+05 3.16252e+04 -9.37847e+04 Temperature Pressure (bar) Constr. rmsd 3.02510e+02 -2.67509e+01 1.96252e-04 DD step 24621499 load imb.: force 18.0% Step Time Lambda 24621500 492430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21434e+03 1.23857e+04 3.36866e+01 6.31230e+01 -9.10677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52513e+04 -1.54033e+04 -1.26025e+05 3.15497e+04 -9.44758e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 4.67627e+01 2.13080e-04 DD step 24621999 load imb.: force 19.1% Step Time Lambda 24622000 492440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90634e+03 1.20568e+04 3.21002e+01 5.16151e+01 -9.13551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44371e+04 -1.49648e+04 -1.25710e+05 3.12034e+04 -9.45068e+04 Temperature Pressure (bar) Constr. rmsd 2.98476e+02 -2.31444e+01 1.90567e-04 DD step 24622499 load imb.: force 18.0% Step Time Lambda 24622500 492450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05259e+03 1.22753e+04 3.98852e+01 5.10258e+01 -9.14228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42199e+04 -1.52029e+04 -1.25427e+05 3.13354e+04 -9.40913e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 6.35841e+01 2.06438e-04 DD step 24622999 load imb.: force 19.9% Step Time Lambda 24623000 492460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04810e+03 1.21526e+04 4.57898e+01 4.78524e+01 -9.07318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51964e+04 -1.51678e+04 -1.25802e+05 3.14839e+04 -9.43179e+04 Temperature Pressure (bar) Constr. rmsd 3.01158e+02 1.17071e+02 1.98117e-04 DD step 24623499 load imb.: force 18.3% Step Time Lambda 24623500 492470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99371e+03 1.21976e+04 5.08398e+01 7.68423e+01 -9.10180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48591e+04 -1.52943e+04 -1.25852e+05 3.13809e+04 -9.44714e+04 Temperature Pressure (bar) Constr. rmsd 3.00174e+02 8.88489e+01 2.02500e-04 DD step 24623999 load imb.: force 21.4% Step Time Lambda 24624000 492480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23320e+03 1.22476e+04 3.14712e+01 7.68269e+01 -9.08819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52940e+04 -1.52095e+04 -1.25796e+05 3.12548e+04 -9.45414e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 9.04165e+01 1.87805e-04 DD step 24624499 load imb.: force 18.7% Step Time Lambda 24624500 492490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13704e+03 1.23085e+04 2.35752e+01 6.26267e+01 -9.06338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53943e+04 -1.53837e+04 -1.25880e+05 3.20463e+04 -9.38337e+04 Temperature Pressure (bar) Constr. rmsd 3.06538e+02 2.12892e+01 2.04344e-04 DD step 24624999 load imb.: force 20.1% Step Time Lambda 24625000 492500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03891e+03 1.23531e+04 2.47278e+01 4.47401e+01 -9.06557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54852e+04 -1.53074e+04 -1.25987e+05 3.14680e+04 -9.45188e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 1.67501e+01 2.00745e-04 DD step 24625499 load imb.: force 18.7% Step Time Lambda 24625500 492510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27675e+03 1.20945e+04 3.52371e+01 5.64730e+01 -9.08583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46752e+04 -1.53283e+04 -1.25399e+05 3.19606e+04 -9.34382e+04 Temperature Pressure (bar) Constr. rmsd 3.05719e+02 6.69994e+01 2.13773e-04 DD step 24625999 load imb.: force 22.8% Step Time Lambda 24626000 492520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77999e+03 1.23057e+04 3.90499e+01 6.70197e+01 -9.14575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49021e+04 -1.50740e+04 -1.26242e+05 3.10050e+04 -9.52369e+04 Temperature Pressure (bar) Constr. rmsd 2.96577e+02 -5.66450e+01 2.00695e-04 DD step 24626499 load imb.: force 19.9% Step Time Lambda 24626500 492530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08566e+03 1.21842e+04 2.83240e+01 5.13858e+01 -9.08647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47038e+04 -1.52433e+04 -1.25462e+05 3.18708e+04 -9.35914e+04 Temperature Pressure (bar) Constr. rmsd 3.04860e+02 3.85558e+01 1.93851e-04 DD step 24626999 load imb.: force 19.0% Step Time Lambda 24627000 492540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19693e+03 1.22623e+04 3.79613e+01 5.45738e+01 -9.15329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53536e+04 -1.53390e+04 -1.26674e+05 3.10549e+04 -9.56189e+04 Temperature Pressure (bar) Constr. rmsd 2.97056e+02 -4.90729e+01 1.88296e-04 DD step 24627499 load imb.: force 16.4% Step Time Lambda 24627500 492550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09677e+03 1.20903e+04 2.04453e+01 9.38990e+01 -9.11991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48064e+04 -1.52385e+04 -1.25943e+05 3.16934e+04 -9.42491e+04 Temperature Pressure (bar) Constr. rmsd 3.03163e+02 6.91805e+01 1.89064e-04 DD step 24627999 load imb.: force 22.7% Step Time Lambda 24628000 492560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04765e+03 1.25694e+04 3.78753e+01 4.83929e+01 -9.09323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.61717e+04 -1.55045e+04 -1.26905e+05 3.10670e+04 -9.58382e+04 Temperature Pressure (bar) Constr. rmsd 2.97171e+02 3.62381e+01 1.98385e-04 DD step 24628499 load imb.: force 18.6% Step Time Lambda 24628500 492570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07825e+03 1.23004e+04 3.93276e+01 5.49232e+01 -9.11155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50114e+04 -1.53204e+04 -1.25974e+05 3.15678e+04 -9.44066e+04 Temperature Pressure (bar) Constr. rmsd 3.01961e+02 -1.82131e+01 1.93324e-04 DD step 24628999 load imb.: force 18.7% Step Time Lambda 24629000 492580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83240e+03 1.24206e+04 2.46781e+01 7.78470e+01 -9.03413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58623e+04 -1.53928e+04 -1.26241e+05 3.18340e+04 -9.44070e+04 Temperature Pressure (bar) Constr. rmsd 3.04507e+02 2.80558e+01 1.97057e-04 DD step 24629499 load imb.: force 16.2% Step Time Lambda 24629500 492590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04559e+03 1.20631e+04 2.90282e+01 5.76306e+01 -9.12791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43696e+04 -1.51476e+04 -1.25601e+05 3.10562e+04 -9.45448e+04 Temperature Pressure (bar) Constr. rmsd 2.97067e+02 6.85313e+01 2.01422e-04 DD step 24629999 load imb.: force 19.1% Step Time Lambda 24630000 492600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91861e+03 1.22788e+04 3.09946e+01 5.86305e+01 -9.08476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48905e+04 -1.52842e+04 -1.25735e+05 3.15845e+04 -9.41507e+04 Temperature Pressure (bar) Constr. rmsd 3.02121e+02 9.45844e+01 1.82084e-04 DD step 24630499 load imb.: force 18.6% Step Time Lambda 24630500 492610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81007e+03 1.21960e+04 5.45633e+01 4.19290e+01 -9.09075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51250e+04 -1.51249e+04 -1.26055e+05 3.17967e+04 -9.42581e+04 Temperature Pressure (bar) Constr. rmsd 3.04151e+02 5.00525e+01 1.99591e-04 DD step 24630999 load imb.: force 17.5% Step Time Lambda 24631000 492620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07313e+03 1.21287e+04 2.87851e+01 6.67287e+01 -9.09387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46001e+04 -1.51699e+04 -1.25411e+05 3.16703e+04 -9.37412e+04 Temperature Pressure (bar) Constr. rmsd 3.02941e+02 2.46809e+01 2.00084e-04 DD step 24631499 load imb.: force 17.9% Step Time Lambda 24631500 492630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02392e+03 1.23852e+04 1.55151e+01 5.69734e+01 -9.12480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53381e+04 -1.53185e+04 -1.26423e+05 3.18047e+04 -9.46183e+04 Temperature Pressure (bar) Constr. rmsd 3.04228e+02 2.89996e+01 2.10902e-04 DD step 24631999 load imb.: force 21.2% Step Time Lambda 24632000 492640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02753e+03 1.22029e+04 3.59610e+01 4.08095e+01 -9.06960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50047e+04 -1.52939e+04 -1.25687e+05 3.15228e+04 -9.41647e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 -7.95864e+01 2.07100e-04 DD step 24632499 load imb.: force 20.7% Step Time Lambda 24632500 492650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03695e+03 1.21187e+04 2.86810e+01 7.05500e+01 -9.08897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43718e+04 -1.52059e+04 -1.25213e+05 3.17201e+04 -9.34925e+04 Temperature Pressure (bar) Constr. rmsd 3.03418e+02 4.60837e+01 1.92941e-04 DD step 24632999 load imb.: force 22.7% Step Time Lambda 24633000 492660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97119e+03 1.23508e+04 3.32081e+01 7.56963e+01 -9.12750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52115e+04 -1.53690e+04 -1.26424e+05 3.13604e+04 -9.50641e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 -1.11635e+02 2.01703e-04 DD step 24633499 load imb.: force 18.2% Step Time Lambda 24633500 492670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90821e+03 1.23388e+04 2.59106e+01 4.36432e+01 -9.12264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49039e+04 -1.52743e+04 -1.26088e+05 3.16765e+04 -9.44115e+04 Temperature Pressure (bar) Constr. rmsd 3.03001e+02 -7.28723e+00 2.03311e-04 DD step 24633999 load imb.: force 20.2% Step Time Lambda 24634000 492680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18190e+03 1.23523e+04 3.70656e+01 6.21267e+01 -9.12200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49078e+04 -1.53901e+04 -1.25885e+05 3.15801e+04 -9.43044e+04 Temperature Pressure (bar) Constr. rmsd 3.02079e+02 4.03740e+01 1.84267e-04 DD step 24634499 load imb.: force 18.7% Step Time Lambda 24634500 492690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22948e+03 1.24433e+04 1.67901e+01 6.32485e+01 -9.14790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49042e+04 -1.53428e+04 -1.25973e+05 3.12469e+04 -9.47264e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 -8.93232e+01 2.04803e-04 DD step 24634999 load imb.: force 20.0% Step Time Lambda 24635000 492700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21346e+03 1.22425e+04 2.74609e+01 4.26538e+01 -9.16802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49383e+04 -1.52877e+04 -1.26380e+05 3.12922e+04 -9.50878e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 4.62408e+00 1.98978e-04 DD step 24635499 load imb.: force 20.6% Step Time Lambda 24635500 492710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01335e+03 1.23973e+04 3.28018e+01 5.99186e+01 -9.09725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51656e+04 -1.52168e+04 -1.25852e+05 3.12208e+04 -9.46307e+04 Temperature Pressure (bar) Constr. rmsd 2.98642e+02 4.43035e+01 1.96782e-04 DD step 24635999 load imb.: force 18.4% Step Time Lambda 24636000 492720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02768e+03 1.21782e+04 2.15323e+01 5.69475e+01 -9.10279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40921e+04 -1.52581e+04 -1.25094e+05 3.12367e+04 -9.38570e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 -1.16393e+01 1.96069e-04 DD step 24636499 load imb.: force 19.1% Step Time Lambda 24636500 492730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16052e+03 1.22647e+04 3.03292e+01 4.43034e+01 -9.07423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47939e+04 -1.52628e+04 -1.25299e+05 3.18046e+04 -9.34944e+04 Temperature Pressure (bar) Constr. rmsd 3.04227e+02 1.89293e+01 1.95181e-04 DD step 24636999 load imb.: force 18.8% Step Time Lambda 24637000 492740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96585e+03 1.23922e+04 2.99179e+01 5.70855e+01 -9.12287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45387e+04 -1.51669e+04 -1.25489e+05 3.16127e+04 -9.38764e+04 Temperature Pressure (bar) Constr. rmsd 3.02391e+02 -7.28129e-01 2.08953e-04 DD step 24637499 load imb.: force 21.7% Step Time Lambda 24637500 492750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99751e+03 1.23430e+04 2.68566e+01 8.16770e+01 -9.04399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53322e+04 -1.53428e+04 -1.25666e+05 3.15191e+04 -9.41469e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 6.29924e+00 1.96034e-04 DD step 24637999 load imb.: force 21.8% Step Time Lambda 24638000 492760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08100e+03 1.24217e+04 3.68362e+01 6.51724e+01 -9.09921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55949e+04 -1.53871e+04 -1.26369e+05 3.13618e+04 -9.50076e+04 Temperature Pressure (bar) Constr. rmsd 2.99991e+02 -4.49178e+01 1.90560e-04 DD step 24638499 load imb.: force 18.7% Step Time Lambda 24638500 492770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99555e+03 1.22757e+04 3.12737e+01 4.69604e+01 -9.11394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48487e+04 -1.53031e+04 -1.25942e+05 3.06104e+04 -9.53314e+04 Temperature Pressure (bar) Constr. rmsd 2.92803e+02 5.09389e+01 1.93154e-04 DD step 24638999 load imb.: force 17.0% Step Time Lambda 24639000 492780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15498e+03 1.20723e+04 2.86032e+01 6.29139e+01 -9.15579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44200e+04 -1.52896e+04 -1.25949e+05 3.10065e+04 -9.49421e+04 Temperature Pressure (bar) Constr. rmsd 2.96593e+02 5.00754e+01 2.01517e-04 DD step 24639499 load imb.: force 18.1% Step Time Lambda 24639500 492790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02357e+03 1.19362e+04 2.40933e+01 7.67385e+01 -9.15675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49858e+04 -1.50169e+04 -1.26510e+05 3.19435e+04 -9.45660e+04 Temperature Pressure (bar) Constr. rmsd 3.05555e+02 -5.72107e+01 2.00790e-04 DD step 24639999 load imb.: force 19.5% Step Time Lambda 24640000 492800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20328e+03 1.22878e+04 2.14910e+01 7.50265e+01 -9.12845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46322e+04 -1.52237e+04 -1.25553e+05 3.14486e+04 -9.41043e+04 Temperature Pressure (bar) Constr. rmsd 3.00821e+02 -4.25256e+01 1.86339e-04 DD step 24640499 load imb.: force 20.7% Step Time Lambda 24640500 492810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10094e+03 1.25129e+04 2.71505e+01 7.50306e+01 -9.13405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52632e+04 -1.53198e+04 -1.26207e+05 3.10941e+04 -9.51134e+04 Temperature Pressure (bar) Constr. rmsd 2.97430e+02 -3.50321e+01 1.99193e-04 DD step 24640999 load imb.: force 18.9% Step Time Lambda 24641000 492820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07385e+03 1.23727e+04 2.70302e+01 4.57154e+01 -9.11326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52282e+04 -1.52841e+04 -1.26126e+05 3.07689e+04 -9.53568e+04 Temperature Pressure (bar) Constr. rmsd 2.94319e+02 -4.53143e+01 1.99316e-04 DD step 24641499 load imb.: force 17.2% Step Time Lambda 24641500 492830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01983e+03 1.21469e+04 4.56741e+01 5.81202e+01 -9.11538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44564e+04 -1.52110e+04 -1.25551e+05 3.11860e+04 -9.43646e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 -1.66000e+01 1.90750e-04 DD step 24641999 load imb.: force 18.4% Step Time Lambda 24642000 492840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27553e+03 1.19752e+04 4.30054e+01 5.55277e+01 -9.14753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41309e+04 -1.51741e+04 -1.25431e+05 3.11594e+04 -9.42716e+04 Temperature Pressure (bar) Constr. rmsd 2.98055e+02 2.94911e+01 1.98299e-04 DD step 24642499 load imb.: force 18.2% Step Time Lambda 24642500 492850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03523e+03 1.25219e+04 2.29632e+01 6.30866e+01 -9.07348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50256e+04 -1.52524e+04 -1.25370e+05 3.12675e+04 -9.41022e+04 Temperature Pressure (bar) Constr. rmsd 2.99089e+02 1.50093e+01 1.89823e-04 DD step 24642999 load imb.: force 22.3% Step Time Lambda 24643000 492860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14618e+03 1.24326e+04 2.31893e+01 6.55659e+01 -9.09873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51231e+04 -1.53945e+04 -1.25837e+05 3.13274e+04 -9.45099e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 2.59477e+01 1.94507e-04 DD step 24643499 load imb.: force 21.8% Step Time Lambda 24643500 492870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98123e+03 1.26157e+04 2.18453e+01 5.15485e+01 -9.00061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53835e+04 -1.54062e+04 -1.25125e+05 3.15769e+04 -9.35485e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 5.68227e+01 1.88351e-04 DD step 24643999 load imb.: force 21.8% Step Time Lambda 24644000 492880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13136e+03 1.23544e+04 2.00619e+01 7.39794e+01 -9.12894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53696e+04 -1.55083e+04 -1.26587e+05 3.08055e+04 -9.57820e+04 Temperature Pressure (bar) Constr. rmsd 2.94670e+02 -2.46256e+00 1.92116e-04 DD step 24644499 load imb.: force 18.1% Step Time Lambda 24644500 492890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04351e+03 1.21444e+04 2.91592e+01 8.41328e+01 -9.09563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46280e+04 -1.52671e+04 -1.25550e+05 3.12053e+04 -9.43449e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 7.54142e+00 1.98069e-04 DD step 24644999 load imb.: force 18.5% Step Time Lambda 24645000 492900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82829e+03 1.21122e+04 2.46073e+01 5.29891e+01 -9.09778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46457e+04 -1.51322e+04 -1.25738e+05 3.13688e+04 -9.43689e+04 Temperature Pressure (bar) Constr. rmsd 3.00058e+02 -1.42007e+00 1.91506e-04 DD step 24645499 load imb.: force 19.2% Step Time Lambda 24645500 492910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13640e+03 1.22344e+04 2.77477e+01 5.10586e+01 -9.11974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46740e+04 -1.53277e+04 -1.25750e+05 3.12650e+04 -9.44845e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 -3.62454e-01 1.91185e-04 DD step 24645999 load imb.: force 20.0% Step Time Lambda 24646000 492920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08609e+03 1.22729e+04 2.18769e+01 5.81448e+01 -9.10825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48050e+04 -1.52488e+04 -1.25697e+05 3.11776e+04 -9.45197e+04 Temperature Pressure (bar) Constr. rmsd 2.98229e+02 -6.68576e+01 1.80385e-04 DD step 24646499 load imb.: force 18.2% Step Time Lambda 24646500 492930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12609e+03 1.21811e+04 3.74499e+01 7.97588e+01 -9.14800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46120e+04 -1.53010e+04 -1.25969e+05 3.14171e+04 -9.45515e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 1.90226e+01 1.95967e-04 DD step 24646999 load imb.: force 18.3% Step Time Lambda 24647000 492940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01348e+03 1.21006e+04 3.53292e+01 7.53432e+01 -9.08926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45079e+04 -1.50438e+04 -1.25220e+05 3.07930e+04 -9.44266e+04 Temperature Pressure (bar) Constr. rmsd 2.94550e+02 1.61162e+00 1.94382e-04 DD step 24647499 load imb.: force 18.5% Step Time Lambda 24647500 492950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16507e+03 1.21573e+04 3.97783e+01 5.72788e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42604e+04 -1.50918e+04 -1.25062e+05 3.13049e+04 -9.37567e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 5.06826e+00 1.88432e-04 DD step 24647999 load imb.: force 20.0% Step Time Lambda 24648000 492960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25203e+03 1.23586e+04 2.44456e+01 6.24036e+01 -9.10497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42842e+04 -1.53022e+04 -1.24939e+05 3.16573e+04 -9.32814e+04 Temperature Pressure (bar) Constr. rmsd 3.02817e+02 2.07604e+01 1.88488e-04 DD step 24648499 load imb.: force 21.8% Step Time Lambda 24648500 492970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06689e+03 1.22391e+04 2.79330e+01 6.72339e+01 -9.13370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46161e+04 -1.51972e+04 -1.25749e+05 3.13491e+04 -9.44000e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 -7.55804e+01 1.91012e-04 DD step 24648999 load imb.: force 18.7% Step Time Lambda 24649000 492980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94125e+03 1.25139e+04 2.29842e+01 6.10108e+01 -9.10855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55397e+04 -1.54027e+04 -1.26489e+05 3.12108e+04 -9.52779e+04 Temperature Pressure (bar) Constr. rmsd 2.98547e+02 -3.52830e+01 1.98655e-04 DD step 24649499 load imb.: force 18.3% Step Time Lambda 24649500 492990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88485e+03 1.22443e+04 3.07016e+01 5.42158e+01 -9.14678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46861e+04 -1.51261e+04 -1.26066e+05 3.15048e+04 -9.45612e+04 Temperature Pressure (bar) Constr. rmsd 3.01359e+02 1.62141e+01 1.92635e-04 DD step 24649999 load imb.: force 17.4% Step Time Lambda 24650000 493000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20725e+03 1.22478e+04 2.71201e+01 6.25653e+01 -9.05569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49511e+04 -1.52558e+04 -1.25219e+05 3.17289e+04 -9.34901e+04 Temperature Pressure (bar) Constr. rmsd 3.03503e+02 3.76550e+01 1.96999e-04 DD step 24650499 load imb.: force 20.9% Step Time Lambda 24650500 493010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04705e+03 1.23433e+04 2.20096e+01 5.81829e+01 -9.10253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48337e+04 -1.53727e+04 -1.25761e+05 3.14808e+04 -9.42803e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 2.24682e+01 1.92009e-04 DD step 24650999 load imb.: force 19.2% Step Time Lambda 24651000 493020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04329e+03 1.22224e+04 3.39942e+01 5.41158e+01 -9.06489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47875e+04 -1.53033e+04 -1.25386e+05 3.11589e+04 -9.42271e+04 Temperature Pressure (bar) Constr. rmsd 2.98050e+02 -6.07741e+00 1.95265e-04 DD step 24651499 load imb.: force 20.4% Step Time Lambda 24651500 493030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18527e+03 1.23695e+04 3.16164e+01 5.94861e+01 -9.13945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46644e+04 -1.53981e+04 -1.25811e+05 3.15928e+04 -9.42184e+04 Temperature Pressure (bar) Constr. rmsd 3.02201e+02 -1.49523e+01 1.93654e-04 DD step 24651999 load imb.: force 22.1% Step Time Lambda 24652000 493040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02114e+03 1.22647e+04 2.85251e+01 4.62295e+01 -9.15323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51148e+04 -1.52673e+04 -1.26554e+05 3.13739e+04 -9.51798e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 -1.50170e+01 2.03665e-04 DD step 24652499 load imb.: force 17.9% Step Time Lambda 24652500 493050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06269e+03 1.23528e+04 2.45448e+01 5.09041e+01 -9.10219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53703e+04 -1.54770e+04 -1.26378e+05 3.12456e+04 -9.51326e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 -9.81927e+00 1.96499e-04 DD step 24652999 load imb.: force 16.7% Step Time Lambda 24653000 493060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99727e+03 1.22323e+04 1.92730e+01 7.32523e+01 -9.13483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48181e+04 -1.51315e+04 -1.25976e+05 3.14728e+04 -9.45031e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 -6.87046e+01 2.04145e-04 DD step 24653499 load imb.: force 22.4% Step Time Lambda 24653500 493070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07825e+03 1.22423e+04 1.66578e+01 4.54069e+01 -9.10561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47407e+04 -1.52192e+04 -1.25633e+05 3.12858e+04 -9.43476e+04 Temperature Pressure (bar) Constr. rmsd 2.99264e+02 2.44290e+01 2.02677e-04 DD step 24653999 load imb.: force 17.6% Step Time Lambda 24654000 493080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12727e+03 1.24153e+04 4.23213e+01 6.09348e+01 -9.07324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56342e+04 -1.54179e+04 -1.26139e+05 3.12012e+04 -9.49375e+04 Temperature Pressure (bar) Constr. rmsd 2.98455e+02 1.36253e+01 1.97306e-04 DD step 24654499 load imb.: force 18.9% Step Time Lambda 24654500 493090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99547e+03 1.21795e+04 2.33729e+01 7.24509e+01 -9.10185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37657e+04 -1.52322e+04 -1.24746e+05 3.11627e+04 -9.35829e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 -4.65977e+00 2.01421e-04 DD step 24654999 load imb.: force 17.8% Step Time Lambda 24655000 493100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01810e+03 1.22478e+04 3.25291e+01 7.21701e+01 -9.09521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51434e+04 -1.52874e+04 -1.26012e+05 3.13706e+04 -9.46417e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 -4.30324e+01 1.97003e-04 DD step 24655499 load imb.: force 18.2% Step Time Lambda 24655500 493110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25798e+03 1.23135e+04 3.22477e+01 6.22594e+01 -9.09521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48812e+04 -1.53606e+04 -1.25528e+05 3.11859e+04 -9.43421e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 -7.50465e+01 1.83811e-04 DD step 24655999 load imb.: force 19.9% Step Time Lambda 24656000 493120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06703e+03 1.21103e+04 2.62643e+01 8.13138e+01 -9.04466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43878e+04 -1.51385e+04 -1.24688e+05 3.11693e+04 -9.35186e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 -1.63121e+01 1.89964e-04 DD step 24656499 load imb.: force 18.9% Step Time Lambda 24656500 493130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06224e+03 1.23523e+04 2.05348e+01 6.19631e+01 -9.15578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49571e+04 -1.53015e+04 -1.26319e+05 3.11434e+04 -9.51761e+04 Temperature Pressure (bar) Constr. rmsd 2.97901e+02 -1.39654e+01 1.92522e-04 DD step 24656999 load imb.: force 18.4% Step Time Lambda 24657000 493140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17967e+03 1.21210e+04 1.80734e+01 6.41575e+01 -9.13605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43802e+04 -1.52209e+04 -1.25579e+05 3.14119e+04 -9.41669e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 -2.22629e+01 1.89661e-04 DD step 24657499 load imb.: force 18.6% Step Time Lambda 24657500 493150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14849e+03 1.24440e+04 3.06394e+01 6.09343e+01 -9.12111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45655e+04 -1.54466e+04 -1.25539e+05 3.13675e+04 -9.41715e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 -1.68001e+01 1.94511e-04 DD step 24657999 load imb.: force 17.1% Step Time Lambda 24658000 493160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06178e+03 1.22552e+04 5.21171e+01 6.02276e+01 -9.08675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49498e+04 -1.53116e+04 -1.25700e+05 3.17878e+04 -9.39118e+04 Temperature Pressure (bar) Constr. rmsd 3.04065e+02 3.03014e+01 1.94342e-04 DD step 24658499 load imb.: force 19.1% Step Time Lambda 24658500 493170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21960e+03 1.22121e+04 3.53745e+01 4.62662e+01 -9.10041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50926e+04 -1.52501e+04 -1.25833e+05 3.12187e+04 -9.46147e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 1.18828e+02 2.03269e-04 DD step 24658999 load imb.: force 20.5% Step Time Lambda 24659000 493180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99235e+03 1.21240e+04 2.86449e+01 7.12628e+01 -9.11915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50222e+04 -1.51275e+04 -1.26125e+05 3.10349e+04 -9.50902e+04 Temperature Pressure (bar) Constr. rmsd 2.96864e+02 5.10040e+01 1.90690e-04 DD step 24659499 load imb.: force 20.7% Step Time Lambda 24659500 493190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16257e+03 1.25372e+04 2.73612e+01 8.24000e+01 -9.12189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53245e+04 -1.54642e+04 -1.26198e+05 3.13265e+04 -9.48715e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 3.60318e+01 1.90614e-04 DD step 24659999 load imb.: force 19.9% Step Time Lambda 24660000 493200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96350e+03 1.24144e+04 3.50481e+01 7.44570e+01 -9.06072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49989e+04 -1.52297e+04 -1.25348e+05 3.20543e+04 -9.32940e+04 Temperature Pressure (bar) Constr. rmsd 3.06615e+02 8.86184e+01 2.03427e-04 DD step 24660499 load imb.: force 18.9% Step Time Lambda 24660500 493210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12529e+03 1.21546e+04 3.22193e+01 7.13202e+01 -9.12483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48779e+04 -1.53117e+04 -1.26054e+05 3.15114e+04 -9.45431e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 -7.24993e+01 1.92968e-04 DD step 24660999 load imb.: force 18.9% Step Time Lambda 24661000 493220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09887e+03 1.26155e+04 2.81443e+01 6.74205e+01 -9.13990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54863e+04 -1.55042e+04 -1.26580e+05 3.15771e+04 -9.50024e+04 Temperature Pressure (bar) Constr. rmsd 3.02051e+02 -4.29123e+01 2.00339e-04 DD step 24661499 load imb.: force 19.9% Step Time Lambda 24661500 493230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18456e+03 1.21312e+04 4.08765e+01 6.72166e+01 -9.11120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52927e+04 -1.53284e+04 -1.26309e+05 3.12216e+04 -9.50877e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 6.08672e+01 1.92090e-04 DD step 24661999 load imb.: force 21.3% Step Time Lambda 24662000 493240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26957e+03 1.21741e+04 2.19064e+01 4.77420e+01 -9.17726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44885e+04 -1.52837e+04 -1.26031e+05 3.12942e+04 -9.47372e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 4.04995e+00 1.99638e-04 DD step 24662499 load imb.: force 20.4% Step Time Lambda 24662500 493250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25464e+03 1.20437e+04 3.56758e+01 6.45715e+01 -9.15240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47525e+04 -1.51597e+04 -1.26038e+05 3.15452e+04 -9.44924e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 -3.06921e+01 2.00113e-04 DD step 24662999 load imb.: force 19.4% Step Time Lambda 24663000 493260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95975e+03 1.21957e+04 3.64510e+01 7.51952e+01 -9.09133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49248e+04 -1.51602e+04 -1.25731e+05 3.12802e+04 -9.44510e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 6.17228e+01 1.96044e-04 DD step 24663499 load imb.: force 19.6% Step Time Lambda 24663500 493270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03661e+03 1.23111e+04 3.20929e+01 6.99250e+01 -9.08473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53523e+04 -1.53534e+04 -1.26103e+05 3.14233e+04 -9.46800e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 -6.15954e+01 1.98633e-04 DD step 24663999 load imb.: force 20.6% Step Time Lambda 24664000 493280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12648e+03 1.21950e+04 4.01995e+01 8.59381e+01 -9.13562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49868e+04 -1.51432e+04 -1.26039e+05 3.13788e+04 -9.46598e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 -8.19858e+00 2.04183e-04 DD step 24664499 load imb.: force 17.1% Step Time Lambda 24664500 493290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09378e+03 1.22638e+04 3.36538e+01 6.48977e+01 -9.11860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44236e+04 -1.52498e+04 -1.25403e+05 3.16413e+04 -9.37619e+04 Temperature Pressure (bar) Constr. rmsd 3.02665e+02 -9.80406e+00 1.97547e-04 DD step 24664999 load imb.: force 17.0% Step Time Lambda 24665000 493300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97749e+03 1.22388e+04 1.93348e+01 6.48553e+01 -9.08653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54517e+04 -1.52233e+04 -1.26240e+05 3.13288e+04 -9.49111e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 3.85397e+01 1.94280e-04 DD step 24665499 load imb.: force 19.5% Step Time Lambda 24665500 493310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99538e+03 1.20823e+04 3.57336e+01 8.79930e+01 -9.09555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55540e+04 -1.52562e+04 -1.26564e+05 3.14568e+04 -9.51074e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 9.52248e+01 2.05980e-04 DD step 24665999 load imb.: force 18.4% Step Time Lambda 24666000 493320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08004e+03 1.23774e+04 4.36323e+01 6.89131e+01 -9.12370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51612e+04 -1.51877e+04 -1.26016e+05 3.09523e+04 -9.50636e+04 Temperature Pressure (bar) Constr. rmsd 2.96074e+02 8.12483e+01 1.88557e-04 DD step 24666499 load imb.: force 19.7% Step Time Lambda 24666500 493330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95068e+03 1.22195e+04 2.34785e+01 4.84803e+01 -9.16124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52017e+04 -1.52219e+04 -1.26794e+05 3.17743e+04 -9.50197e+04 Temperature Pressure (bar) Constr. rmsd 3.03936e+02 6.06879e+01 1.90319e-04 DD step 24666999 load imb.: force 18.9% Step Time Lambda 24667000 493340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14306e+03 1.24628e+04 2.99382e+01 7.20523e+01 -9.13867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54025e+04 -1.53870e+04 -1.26468e+05 3.15881e+04 -9.48802e+04 Temperature Pressure (bar) Constr. rmsd 3.02156e+02 -5.12133e-02 1.88395e-04 DD step 24667499 load imb.: force 18.1% Step Time Lambda 24667500 493350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00236e+03 1.22818e+04 4.85301e+01 6.50909e+01 -9.15461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51322e+04 -1.52383e+04 -1.26519e+05 3.12088e+04 -9.53100e+04 Temperature Pressure (bar) Constr. rmsd 2.98528e+02 1.22222e+01 1.98495e-04 DD step 24667999 load imb.: force 19.0% Step Time Lambda 24668000 493360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99130e+03 1.21075e+04 2.63255e+01 4.19266e+01 -9.11192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55122e+04 -1.51692e+04 -1.26634e+05 3.12875e+04 -9.53461e+04 Temperature Pressure (bar) Constr. rmsd 2.99280e+02 -2.61176e+01 1.98047e-04 DD step 24668499 load imb.: force 19.1% Step Time Lambda 24668500 493370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97117e+03 1.21564e+04 2.49206e+01 6.21779e+01 -9.08726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49579e+04 -1.51831e+04 -1.25799e+05 3.14996e+04 -9.42993e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 -8.57881e+01 1.95783e-04 DD step 24668999 load imb.: force 18.3% Step Time Lambda 24669000 493380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07817e+03 1.19700e+04 3.29730e+01 6.79779e+01 -9.19673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38859e+04 -1.51207e+04 -1.25825e+05 3.15981e+04 -9.42266e+04 Temperature Pressure (bar) Constr. rmsd 3.02252e+02 -1.17303e+02 2.10232e-04 DD step 24669499 load imb.: force 16.8% Step Time Lambda 24669500 493390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03492e+03 1.19909e+04 2.84513e+01 4.86843e+01 -9.08931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43436e+04 -1.50986e+04 -1.25232e+05 3.14409e+04 -9.37914e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 -4.13038e+01 1.95804e-04 DD step 24669999 load imb.: force 22.8% Step Time Lambda 24670000 493400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98504e+03 1.23044e+04 3.02969e+01 5.78843e+01 -9.09550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48321e+04 -1.52997e+04 -1.25709e+05 3.13573e+04 -9.43520e+04 Temperature Pressure (bar) Constr. rmsd 2.99947e+02 -8.75399e+01 2.12966e-04 DD step 24670499 load imb.: force 19.7% Step Time Lambda 24670500 493410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98041e+03 1.22369e+04 2.97776e+01 5.73447e+01 -9.05624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47432e+04 -1.51198e+04 -1.25121e+05 3.17341e+04 -9.33869e+04 Temperature Pressure (bar) Constr. rmsd 3.03552e+02 3.39573e+01 2.02556e-04 DD step 24670999 load imb.: force 19.7% Step Time Lambda 24671000 493420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99842e+03 1.23053e+04 2.19476e+01 6.12480e+01 -9.13237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48276e+04 -1.52963e+04 -1.26061e+05 3.17250e+04 -9.43356e+04 Temperature Pressure (bar) Constr. rmsd 3.03465e+02 -4.00006e+01 1.88752e-04 DD step 24671499 load imb.: force 17.8% Step Time Lambda 24671500 493430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14703e+03 1.22219e+04 2.47290e+01 6.77528e+01 -9.13296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45954e+04 -1.53921e+04 -1.25856e+05 3.19675e+04 -9.38882e+04 Temperature Pressure (bar) Constr. rmsd 3.05784e+02 -1.07077e+02 1.92680e-04 DD step 24671999 load imb.: force 19.8% Step Time Lambda 24672000 493440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23108e+03 1.21735e+04 2.15585e+01 5.20920e+01 -9.18548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46564e+04 -1.53376e+04 -1.26371e+05 3.10122e+04 -9.53584e+04 Temperature Pressure (bar) Constr. rmsd 2.96647e+02 4.48186e+01 1.92854e-04 DD step 24672499 load imb.: force 18.3% Step Time Lambda 24672500 493450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00641e+03 1.20655e+04 2.21360e+01 5.80758e+01 -9.09298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43067e+04 -1.51081e+04 -1.25192e+05 3.13570e+04 -9.38355e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 -4.97263e+01 2.03998e-04 DD step 24672999 load imb.: force 19.5% Step Time Lambda 24673000 493460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23320e+03 1.21225e+04 1.73642e+01 6.29481e+01 -9.12954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46368e+04 -1.52715e+04 -1.25768e+05 3.10444e+04 -9.47232e+04 Temperature Pressure (bar) Constr. rmsd 2.96955e+02 7.62603e+01 1.90604e-04 DD step 24673499 load imb.: force 22.1% Step Time Lambda 24673500 493470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10577e+03 1.24131e+04 2.57228e+01 4.50485e+01 -9.12893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46066e+04 -1.52505e+04 -1.25557e+05 3.08731e+04 -9.46836e+04 Temperature Pressure (bar) Constr. rmsd 2.95317e+02 -6.42823e+01 1.92925e-04 DD step 24673999 load imb.: force 17.2% Step Time Lambda 24674000 493480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05981e+03 1.21392e+04 3.80424e+01 8.19807e+01 -9.12868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45803e+04 -1.50891e+04 -1.25637e+05 3.12171e+04 -9.44201e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 9.61087e+00 1.86855e-04 DD step 24674499 load imb.: force 17.7% Step Time Lambda 24674500 493490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83632e+03 1.24543e+04 3.27685e+01 7.99334e+01 -9.12326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48879e+04 -1.50836e+04 -1.25801e+05 3.11309e+04 -9.46699e+04 Temperature Pressure (bar) Constr. rmsd 2.97782e+02 1.31644e+01 2.03559e-04 DD step 24674999 load imb.: force 20.4% Step Time Lambda 24675000 493500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06463e+03 1.21455e+04 3.05102e+01 5.86799e+01 -9.13855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50388e+04 -1.51836e+04 -1.26309e+05 3.14169e+04 -9.48917e+04 Temperature Pressure (bar) Constr. rmsd 3.00518e+02 -4.63215e+01 1.96518e-04 DD step 24675499 load imb.: force 19.6% Step Time Lambda 24675500 493510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14206e+03 1.23199e+04 1.96150e+01 5.78577e+01 -9.13849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46608e+04 -1.52122e+04 -1.25718e+05 3.10289e+04 -9.46895e+04 Temperature Pressure (bar) Constr. rmsd 2.96807e+02 -6.04922e+00 1.93459e-04 DD step 24675999 load imb.: force 18.3% Step Time Lambda 24676000 493520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15032e+03 1.22352e+04 2.38752e+01 7.78148e+01 -9.15924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48171e+04 -1.51997e+04 -1.26122e+05 3.13967e+04 -9.47254e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 4.48900e+01 1.95023e-04 DD step 24676499 load imb.: force 17.3% Step Time Lambda 24676500 493530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08591e+03 1.22720e+04 1.99549e+01 5.11670e+01 -9.11390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45958e+04 -1.52193e+04 -1.25525e+05 3.08468e+04 -9.46782e+04 Temperature Pressure (bar) Constr. rmsd 2.95065e+02 8.94824e+01 1.90825e-04 DD step 24676999 load imb.: force 20.6% Step Time Lambda 24677000 493540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06461e+03 1.21066e+04 2.39778e+01 6.28415e+01 -9.15449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47880e+04 -1.51395e+04 -1.26214e+05 3.15385e+04 -9.46760e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 1.24003e+02 1.92684e-04 DD step 24677499 load imb.: force 18.6% Step Time Lambda 24677500 493550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85530e+03 1.21992e+04 3.04479e+01 6.15606e+01 -9.06224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53360e+04 -1.50667e+04 -1.25879e+05 3.17337e+04 -9.41448e+04 Temperature Pressure (bar) Constr. rmsd 3.03548e+02 -5.17507e+01 1.90324e-04 DD step 24677999 load imb.: force 22.9% Step Time Lambda 24678000 493560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19459e+03 1.24077e+04 3.25165e+01 6.73362e+01 -9.14693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54335e+04 -1.53073e+04 -1.26508e+05 3.16374e+04 -9.48706e+04 Temperature Pressure (bar) Constr. rmsd 3.02627e+02 -4.08626e+00 2.06632e-04 DD step 24678499 load imb.: force 17.9% Step Time Lambda 24678500 493570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01503e+03 1.23241e+04 2.61224e+01 5.76868e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46726e+04 -1.52607e+04 -1.25627e+05 3.16088e+04 -9.40178e+04 Temperature Pressure (bar) Constr. rmsd 3.02353e+02 -7.12888e+01 1.97721e-04 DD step 24678999 load imb.: force 20.4% Step Time Lambda 24679000 493580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12918e+03 1.21077e+04 2.27457e+01 6.98885e+01 -9.15749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45016e+04 -1.51972e+04 -1.25944e+05 3.09523e+04 -9.49920e+04 Temperature Pressure (bar) Constr. rmsd 2.96074e+02 -5.59505e+01 1.94221e-04 DD step 24679499 load imb.: force 20.7% Step Time Lambda 24679500 493590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24602e+03 1.21278e+04 2.51780e+01 5.06791e+01 -9.11071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54298e+04 -1.53107e+04 -1.26398e+05 3.14220e+04 -9.49761e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 5.43675e+01 2.00173e-04 DD step 24679999 load imb.: force 21.9% Step Time Lambda 24680000 493600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15047e+03 1.18914e+04 4.46997e+01 5.26879e+01 -9.18105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45153e+04 -1.51766e+04 -1.26363e+05 3.15985e+04 -9.47647e+04 Temperature Pressure (bar) Constr. rmsd 3.02255e+02 -2.45190e+01 1.99256e-04 DD step 24680499 load imb.: force 17.4% Step Time Lambda 24680500 493610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05537e+03 1.19768e+04 2.75006e+01 6.32855e+01 -9.13799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45636e+04 -1.52938e+04 -1.26114e+05 3.12882e+04 -9.48261e+04 Temperature Pressure (bar) Constr. rmsd 2.99287e+02 1.08167e-01 2.07806e-04 DD step 24680999 load imb.: force 17.7% Step Time Lambda 24681000 493620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01284e+03 1.20933e+04 3.85979e+01 7.01497e+01 -9.15842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44690e+04 -1.51339e+04 -1.25972e+05 3.18828e+04 -9.40895e+04 Temperature Pressure (bar) Constr. rmsd 3.04974e+02 7.41729e+01 2.12051e-04 DD step 24681499 load imb.: force 19.2% Step Time Lambda 24681500 493630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02804e+03 1.21034e+04 3.52378e+01 6.97369e+01 -9.11498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44841e+04 -1.52189e+04 -1.25616e+05 3.16960e+04 -9.39204e+04 Temperature Pressure (bar) Constr. rmsd 3.03188e+02 -5.12581e+01 1.95703e-04 DD step 24681999 load imb.: force 19.7% Step Time Lambda 24682000 493640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14832e+03 1.22673e+04 2.63128e+01 6.19330e+01 -9.17375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46684e+04 -1.53430e+04 -1.26245e+05 3.12519e+04 -9.49930e+04 Temperature Pressure (bar) Constr. rmsd 2.98940e+02 4.95110e+01 1.98289e-04 DD step 24682499 load imb.: force 17.9% Step Time Lambda 24682500 493650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08272e+03 1.21741e+04 3.87960e+01 5.04852e+01 -9.11853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47040e+04 -1.52566e+04 -1.25800e+05 3.18443e+04 -9.39555e+04 Temperature Pressure (bar) Constr. rmsd 3.04606e+02 -1.75573e+01 2.07846e-04 DD step 24682999 load imb.: force 23.5% Step Time Lambda 24683000 493660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11243e+03 1.21660e+04 4.30392e+01 7.47832e+01 -9.11080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51356e+04 -1.53288e+04 -1.26176e+05 3.12159e+04 -9.49603e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 -8.63138e+01 1.95340e-04 DD step 24683499 load imb.: force 19.1% Step Time Lambda 24683500 493670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21187e+03 1.22775e+04 2.44602e+01 5.91980e+01 -9.19371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43410e+04 -1.53568e+04 -1.26062e+05 3.13619e+04 -9.47000e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 -3.28867e+01 1.91700e-04 DD step 24683999 load imb.: force 18.5% Step Time Lambda 24684000 493680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13011e+03 1.24600e+04 1.75934e+01 5.36029e+01 -9.07932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57211e+04 -1.53122e+04 -1.26165e+05 3.16949e+04 -9.44702e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 -4.39747e+01 1.94505e-04 DD step 24684499 load imb.: force 18.6% Step Time Lambda 24684500 493690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03113e+03 1.21718e+04 1.90376e+01 9.22475e+01 -9.11442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49408e+04 -1.51964e+04 -1.25967e+05 3.21469e+04 -9.38202e+04 Temperature Pressure (bar) Constr. rmsd 3.07501e+02 -3.62817e+01 2.03762e-04 DD step 24684999 load imb.: force 23.4% Step Time Lambda 24685000 493700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07308e+03 1.23824e+04 3.70074e+01 5.72389e+01 -9.14213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47792e+04 -1.52544e+04 -1.25905e+05 3.23191e+04 -9.35860e+04 Temperature Pressure (bar) Constr. rmsd 3.09148e+02 1.46645e+01 2.06283e-04 DD step 24685499 load imb.: force 19.4% Step Time Lambda 24685500 493710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03276e+03 1.22087e+04 3.01793e+01 6.22543e+01 -9.11727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48137e+04 -1.52691e+04 -1.25922e+05 3.12125e+04 -9.47092e+04 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 -5.63486e+01 1.91381e-04 DD step 24685999 load imb.: force 19.4% Step Time Lambda 24686000 493720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18485e+03 1.21882e+04 3.25610e+01 6.74383e+01 -9.14102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44948e+04 -1.51471e+04 -1.25579e+05 3.13419e+04 -9.42372e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 -2.26316e+01 1.93460e-04 DD step 24686499 load imb.: force 20.5% Step Time Lambda 24686500 493730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12219e+03 1.21820e+04 4.21464e+01 4.17307e+01 -9.10618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41433e+04 -1.52580e+04 -1.25075e+05 3.14778e+04 -9.35973e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 4.71581e+01 2.01194e-04 DD step 24686999 load imb.: force 18.3% Step Time Lambda 24687000 493740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29527e+03 1.21212e+04 3.83942e+01 4.20553e+01 -9.11480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50331e+04 -1.53343e+04 -1.26018e+05 3.16672e+04 -9.43513e+04 Temperature Pressure (bar) Constr. rmsd 3.02912e+02 -1.76311e+00 1.95978e-04 DD step 24687499 load imb.: force 23.0% Step Time Lambda 24687500 493750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07331e+03 1.20296e+04 3.33139e+01 4.01839e+01 -9.08433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50261e+04 -1.52743e+04 -1.25967e+05 3.14604e+04 -9.45070e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 2.21365e+01 1.84042e-04 DD step 24687999 load imb.: force 19.5% Step Time Lambda 24688000 493760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04882e+03 1.21248e+04 3.39081e+01 6.67425e+01 -9.12640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49907e+04 -1.51357e+04 -1.26116e+05 3.13947e+04 -9.47214e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 5.99180e+01 1.92436e-04 DD step 24688499 load imb.: force 19.6% Step Time Lambda 24688500 493770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98706e+03 1.22261e+04 4.23440e+01 6.95485e+01 -9.08133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48387e+04 -1.51565e+04 -1.25483e+05 3.10829e+04 -9.44005e+04 Temperature Pressure (bar) Constr. rmsd 2.97323e+02 5.16733e+01 1.99980e-04 DD step 24688999 load imb.: force 18.3% Step Time Lambda 24689000 493780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10890e+03 1.23189e+04 3.76143e+01 5.19158e+01 -9.11812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55466e+04 -1.52456e+04 -1.26456e+05 3.11171e+04 -9.53391e+04 Temperature Pressure (bar) Constr. rmsd 2.97650e+02 -6.70119e+01 1.89299e-04 DD step 24689499 load imb.: force 17.8% Step Time Lambda 24689500 493790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05954e+03 1.22806e+04 3.37542e+01 7.03716e+01 -9.13323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46789e+04 -1.52355e+04 -1.25803e+05 3.12770e+04 -9.45256e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 1.45390e+00 2.05560e-04 DD step 24689999 load imb.: force 21.0% Step Time Lambda 24690000 493800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11446e+03 1.22169e+04 3.94421e+01 4.73327e+01 -9.14786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44291e+04 -1.50941e+04 -1.25584e+05 3.12989e+04 -9.42847e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 -8.75616e+01 1.93260e-04 DD step 24690499 load imb.: force 20.6% Step Time Lambda 24690500 493810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25542e+03 1.21080e+04 2.42217e+01 6.22690e+01 -9.08572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50572e+04 -1.52164e+04 -1.25681e+05 3.17903e+04 -9.38905e+04 Temperature Pressure (bar) Constr. rmsd 3.04090e+02 8.36085e+01 2.00131e-04 DD step 24690999 load imb.: force 20.0% Step Time Lambda 24691000 493820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04847e+03 1.23123e+04 2.83846e+01 4.88714e+01 -9.14570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56511e+04 -1.53603e+04 -1.27030e+05 3.10962e+04 -9.59342e+04 Temperature Pressure (bar) Constr. rmsd 2.97450e+02 6.89498e+01 1.96490e-04 DD step 24691499 load imb.: force 18.5% Step Time Lambda 24691500 493830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86429e+03 1.20334e+04 3.09668e+01 6.95203e+01 -9.07692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45601e+04 -1.50766e+04 -1.25408e+05 3.12166e+04 -9.41912e+04 Temperature Pressure (bar) Constr. rmsd 2.98602e+02 3.67261e+01 1.94823e-04 DD step 24691999 load imb.: force 21.3% Step Time Lambda 24692000 493840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19641e+03 1.19045e+04 1.92490e+01 7.30037e+01 -9.16355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38812e+04 -1.49250e+04 -1.25248e+05 3.12984e+04 -9.39500e+04 Temperature Pressure (bar) Constr. rmsd 2.99385e+02 -4.80720e+01 1.84230e-04 DD step 24692499 load imb.: force 19.0% Step Time Lambda 24692500 493850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19090e+03 1.22036e+04 3.64901e+01 4.98906e+01 -9.08828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51681e+04 -1.52663e+04 -1.25836e+05 3.07709e+04 -9.50655e+04 Temperature Pressure (bar) Constr. rmsd 2.94338e+02 4.77613e+01 1.98857e-04 DD step 24692999 load imb.: force 26.6% Step Time Lambda 24693000 493860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98712e+03 1.21296e+04 2.86471e+01 4.43170e+01 -9.07052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48727e+04 -1.52348e+04 -1.25623e+05 3.18887e+04 -9.37343e+04 Temperature Pressure (bar) Constr. rmsd 3.05031e+02 8.47311e+00 2.01588e-04 DD step 24693499 load imb.: force 19.4% Step Time Lambda 24693500 493870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92119e+03 1.23748e+04 2.34639e+01 5.98009e+01 -9.12485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58024e+04 -1.52830e+04 -1.26955e+05 3.13742e+04 -9.55804e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 7.95872e+01 2.00817e-04 DD step 24693999 load imb.: force 18.1% Step Time Lambda 24694000 493880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79082e+03 1.22967e+04 3.41288e+01 5.41644e+01 -9.17031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43004e+04 -1.51600e+04 -1.25988e+05 3.13602e+04 -9.46275e+04 Temperature Pressure (bar) Constr. rmsd 2.99976e+02 2.86330e+01 1.99178e-04 DD step 24694499 load imb.: force 18.8% Step Time Lambda 24694500 493890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05610e+03 1.23527e+04 2.60689e+01 6.73113e+01 -9.12279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54399e+04 -1.53479e+04 -1.26514e+05 3.16790e+04 -9.48346e+04 Temperature Pressure (bar) Constr. rmsd 3.03025e+02 -3.11189e+01 1.93526e-04 DD step 24694999 load imb.: force 19.2% Step Time Lambda 24695000 493900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04826e+03 1.23709e+04 2.99674e+01 5.64112e+01 -9.14294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47074e+04 -1.52781e+04 -1.25909e+05 3.15579e+04 -9.43514e+04 Temperature Pressure (bar) Constr. rmsd 3.01867e+02 -8.40153e+01 1.99382e-04 DD step 24695499 load imb.: force 19.4% Step Time Lambda 24695500 493910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87399e+03 1.22969e+04 2.87667e+01 6.71682e+01 -9.12811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45067e+04 -1.53019e+04 -1.25823e+05 3.14562e+04 -9.43667e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 -8.24653e+01 2.07637e-04 DD step 24695999 load imb.: force 18.3% Step Time Lambda 24696000 493920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06649e+03 1.21731e+04 1.68219e+01 4.67810e+01 -9.18576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45383e+04 -1.53175e+04 -1.26410e+05 3.13616e+04 -9.50487e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 1.25089e+00 1.96805e-04 DD step 24696499 load imb.: force 19.4% Step Time Lambda 24696500 493930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03233e+03 1.22955e+04 2.78537e+01 4.70405e+01 -9.19786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51706e+04 -1.53108e+04 -1.27057e+05 3.10834e+04 -9.59739e+04 Temperature Pressure (bar) Constr. rmsd 2.97328e+02 -3.33215e+01 1.96759e-04 DD step 24696999 load imb.: force 20.6% Step Time Lambda 24697000 493940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01618e+03 1.22745e+04 3.59336e+01 4.88511e+01 -9.10056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51992e+04 -1.52998e+04 -1.26129e+05 3.15011e+04 -9.46279e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 -1.29962e+02 2.00498e-04 DD step 24697499 load imb.: force 18.2% Step Time Lambda 24697500 493950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04611e+03 1.20135e+04 3.61920e+01 6.65818e+01 -9.14035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43564e+04 -1.51813e+04 -1.25779e+05 3.16966e+04 -9.40823e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 -2.15987e+01 1.96389e-04 DD step 24697999 load imb.: force 22.2% Step Time Lambda 24698000 493960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06334e+03 1.22672e+04 2.52224e+01 5.41924e+01 -9.09798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51482e+04 -1.52294e+04 -1.25947e+05 3.10315e+04 -9.49159e+04 Temperature Pressure (bar) Constr. rmsd 2.96831e+02 2.67470e+01 1.92971e-04 DD step 24698499 load imb.: force 20.9% Step Time Lambda 24698500 493970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20242e+03 1.22465e+04 3.28929e+01 4.72613e+01 -9.12477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45976e+04 -1.53130e+04 -1.25629e+05 3.14883e+04 -9.41410e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 7.54922e+00 1.95384e-04 DD step 24698999 load imb.: force 20.1% Step Time Lambda 24699000 493980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13232e+03 1.23545e+04 1.71812e+01 5.31968e+01 -9.08074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52894e+04 -1.54503e+04 -1.25990e+05 3.13249e+04 -9.46650e+04 Temperature Pressure (bar) Constr. rmsd 2.99638e+02 9.42287e+01 2.04200e-04 DD step 24699499 load imb.: force 20.1% Step Time Lambda 24699500 493990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99729e+03 1.23200e+04 3.85353e+01 7.07619e+01 -9.16764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44493e+04 -1.51862e+04 -1.25885e+05 3.13418e+04 -9.45435e+04 Temperature Pressure (bar) Constr. rmsd 2.99800e+02 -7.33294e+01 2.00848e-04 DD step 24699999 load imb.: force 18.5% Step Time Lambda 24700000 494000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97121e+03 1.20672e+04 3.12538e+01 6.17770e+01 -9.07232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49811e+04 -1.51630e+04 -1.25736e+05 3.15998e+04 -9.41359e+04 Temperature Pressure (bar) Constr. rmsd 3.02268e+02 -2.29164e+01 1.91832e-04 DD step 24700499 load imb.: force 21.0% Step Time Lambda 24700500 494010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98852e+03 1.22552e+04 2.03817e+01 5.79946e+01 -9.10902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51805e+04 -1.52892e+04 -1.26238e+05 3.15893e+04 -9.46484e+04 Temperature Pressure (bar) Constr. rmsd 3.02167e+02 -2.44680e+01 2.03642e-04 DD step 24700999 load imb.: force 20.5% Step Time Lambda 24701000 494020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20939e+03 1.21725e+04 2.56223e+01 7.65233e+01 -9.14680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49212e+04 -1.52506e+04 -1.26156e+05 3.15296e+04 -9.46262e+04 Temperature Pressure (bar) Constr. rmsd 3.01596e+02 3.19677e+01 1.98732e-04 DD step 24701499 load imb.: force 18.2% Step Time Lambda 24701500 494030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00361e+03 1.23770e+04 2.60504e+01 8.45424e+01 -9.11617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44055e+04 -1.53344e+04 -1.25410e+05 3.18229e+04 -9.35874e+04 Temperature Pressure (bar) Constr. rmsd 3.04402e+02 1.95133e+01 1.87937e-04 DD step 24701999 load imb.: force 18.8% Step Time Lambda 24702000 494040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27240e+03 1.22738e+04 1.55128e+01 6.40266e+01 -9.10817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48539e+04 -1.54383e+04 -1.25748e+05 3.18624e+04 -9.38857e+04 Temperature Pressure (bar) Constr. rmsd 3.04779e+02 8.33127e+00 2.06053e-04 DD step 24702499 load imb.: force 21.0% Step Time Lambda 24702500 494050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13447e+03 1.24662e+04 3.29091e+01 7.28227e+01 -9.12306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52055e+04 -1.52977e+04 -1.26027e+05 3.22255e+04 -9.38018e+04 Temperature Pressure (bar) Constr. rmsd 3.08253e+02 -5.56501e+01 2.04514e-04 DD step 24702999 load imb.: force 23.2% Step Time Lambda 24703000 494060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16201e+03 1.22898e+04 3.98987e+01 9.32262e+01 -9.15631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46922e+04 -1.53351e+04 -1.26006e+05 3.07953e+04 -9.52102e+04 Temperature Pressure (bar) Constr. rmsd 2.94572e+02 -2.12085e+01 1.85593e-04 DD step 24703499 load imb.: force 17.7% Step Time Lambda 24703500 494070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95249e+03 1.24657e+04 3.06523e+01 7.41728e+01 -9.08693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54686e+04 -1.52552e+04 -1.26070e+05 3.11275e+04 -9.49427e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 -2.50774e+01 1.86019e-04 DD step 24703999 load imb.: force 19.5% Step Time Lambda 24704000 494080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95602e+03 1.22664e+04 2.22402e+01 5.00085e+01 -9.13749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57221e+04 -1.53652e+04 -1.27168e+05 3.13636e+04 -9.58041e+04 Temperature Pressure (bar) Constr. rmsd 3.00008e+02 1.22360e+01 1.88757e-04 DD step 24704499 load imb.: force 22.0% Step Time Lambda 24704500 494090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00594e+03 1.23781e+04 3.28507e+01 6.39163e+01 -9.14929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51337e+04 -1.52743e+04 -1.26420e+05 3.16463e+04 -9.47739e+04 Temperature Pressure (bar) Constr. rmsd 3.02712e+02 -9.77810e+00 2.03906e-04 DD step 24704999 load imb.: force 18.5% Step Time Lambda 24705000 494100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88165e+03 1.22744e+04 2.41162e+01 6.77130e+01 -9.08260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47855e+04 -1.51490e+04 -1.25513e+05 3.16304e+04 -9.38821e+04 Temperature Pressure (bar) Constr. rmsd 3.02561e+02 -1.67099e+02 1.92345e-04 DD step 24705499 load imb.: force 19.8% Step Time Lambda 24705500 494110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08473e+03 1.22711e+04 2.75352e+01 4.85189e+01 -9.15893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49170e+04 -1.52221e+04 -1.26296e+05 3.10028e+04 -9.52936e+04 Temperature Pressure (bar) Constr. rmsd 2.96557e+02 4.22453e+01 1.93986e-04 DD step 24705999 load imb.: force 24.0% Step Time Lambda 24706000 494120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13233e+03 1.21400e+04 3.75763e+01 6.87702e+01 -9.12978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45016e+04 -1.52591e+04 -1.25680e+05 3.13242e+04 -9.43556e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 1.52328e+01 1.91699e-04 DD step 24706499 load imb.: force 19.1% Step Time Lambda 24706500 494130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09313e+03 1.20355e+04 4.08496e+01 7.16340e+01 -9.17249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43794e+04 -1.51517e+04 -1.26015e+05 3.16293e+04 -9.43857e+04 Temperature Pressure (bar) Constr. rmsd 3.02549e+02 -7.30108e+01 1.92608e-04 DD step 24706999 load imb.: force 18.7% Step Time Lambda 24707000 494140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12114e+03 1.21638e+04 2.89903e+01 6.21698e+01 -9.10276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47186e+04 -1.52442e+04 -1.25614e+05 3.14067e+04 -9.42076e+04 Temperature Pressure (bar) Constr. rmsd 3.00420e+02 -5.92334e+01 1.96372e-04 DD step 24707499 load imb.: force 22.0% Step Time Lambda 24707500 494150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93753e+03 1.22167e+04 2.33886e+01 7.33703e+01 -9.09292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50049e+04 -1.52389e+04 -1.25922e+05 3.16057e+04 -9.43163e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 -5.65394e+01 1.95893e-04 DD step 24707999 load imb.: force 24.3% Step Time Lambda 24708000 494160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05312e+03 1.22190e+04 2.21099e+01 4.95665e+01 -9.07647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47871e+04 -1.52548e+04 -1.25463e+05 3.13687e+04 -9.40942e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 1.91694e+01 1.96340e-04 DD step 24708499 load imb.: force 19.2% Step Time Lambda 24708500 494170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10989e+03 1.22219e+04 2.98129e+01 7.65780e+01 -9.05002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55134e+04 -1.53874e+04 -1.25963e+05 3.18002e+04 -9.41628e+04 Temperature Pressure (bar) Constr. rmsd 3.04184e+02 4.00646e+01 2.03820e-04 DD step 24708999 load imb.: force 19.0% Step Time Lambda 24709000 494180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29139e+03 1.22669e+04 4.02447e+01 5.19249e+01 -9.13622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46984e+04 -1.53329e+04 -1.25743e+05 3.12756e+04 -9.44674e+04 Temperature Pressure (bar) Constr. rmsd 2.99166e+02 -1.15892e+02 1.90235e-04 DD step 24709499 load imb.: force 20.8% Step Time Lambda 24709500 494190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14568e+03 1.21207e+04 2.73402e+01 4.73850e+01 -9.15612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46707e+04 -1.52465e+04 -1.26137e+05 3.14553e+04 -9.46821e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 6.14813e+01 1.95054e-04 DD step 24709999 load imb.: force 18.4% Step Time Lambda 24710000 494200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93120e+03 1.21597e+04 1.90638e+01 6.36902e+01 -9.10398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41968e+04 -1.50630e+04 -1.25126e+05 3.17604e+04 -9.33655e+04 Temperature Pressure (bar) Constr. rmsd 3.03804e+02 1.07569e+02 1.97586e-04 DD step 24710499 load imb.: force 19.5% Step Time Lambda 24710500 494210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11602e+03 1.20763e+04 2.46670e+01 3.92710e+01 -9.11926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43842e+04 -1.52538e+04 -1.25574e+05 3.15144e+04 -9.40598e+04 Temperature Pressure (bar) Constr. rmsd 3.01451e+02 4.30825e-01 1.92192e-04 DD step 24710999 load imb.: force 18.5% Step Time Lambda 24711000 494220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27087e+03 1.25100e+04 2.57667e+01 5.14682e+01 -9.15059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48488e+04 -1.54792e+04 -1.25976e+05 3.12788e+04 -9.46970e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 5.47478e+01 1.97211e-04 DD step 24711499 load imb.: force 19.7% Step Time Lambda 24711500 494230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12397e+03 1.22209e+04 2.11095e+01 6.06346e+01 -9.08865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49888e+04 -1.52816e+04 -1.25730e+05 3.15216e+04 -9.42087e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 -5.43020e+01 1.93259e-04 DD step 24711999 load imb.: force 19.6% Step Time Lambda 24712000 494240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03886e+03 1.21543e+04 3.38817e+01 6.61114e+01 -9.12427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43299e+04 -1.51909e+04 -1.25470e+05 3.12665e+04 -9.42039e+04 Temperature Pressure (bar) Constr. rmsd 2.99079e+02 2.05466e+00 1.91867e-04 DD step 24712499 load imb.: force 21.0% Step Time Lambda 24712500 494250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02534e+03 1.23048e+04 3.20491e+01 3.94153e+01 -9.06296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49168e+04 -1.51698e+04 -1.25315e+05 3.12942e+04 -9.40203e+04 Temperature Pressure (bar) Constr. rmsd 2.99344e+02 6.03627e+01 1.85692e-04 DD step 24712999 load imb.: force 18.4% Step Time Lambda 24713000 494260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16056e+03 1.22374e+04 1.73203e+01 5.17243e+01 -9.07495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47348e+04 -1.51126e+04 -1.25130e+05 3.15499e+04 -9.35799e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 9.06393e+01 1.97817e-04 DD step 24713499 load imb.: force 18.5% Step Time Lambda 24713500 494270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04747e+03 1.22187e+04 2.81041e+01 6.44978e+01 -9.11558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47353e+04 -1.52212e+04 -1.25754e+05 3.17548e+04 -9.39988e+04 Temperature Pressure (bar) Constr. rmsd 3.03750e+02 1.00371e+02 1.99812e-04 DD step 24713999 load imb.: force 21.0% Step Time Lambda 24714000 494280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09436e+03 1.22507e+04 3.18820e+01 5.19440e+01 -9.14979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46754e+04 -1.51945e+04 -1.25939e+05 3.11994e+04 -9.47395e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 -6.14244e+01 1.90391e-04 DD step 24714499 load imb.: force 17.8% Step Time Lambda 24714500 494290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12657e+03 1.20036e+04 1.76156e+01 5.36388e+01 -9.10488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41554e+04 -1.51970e+04 -1.25200e+05 3.09998e+04 -9.42000e+04 Temperature Pressure (bar) Constr. rmsd 2.96528e+02 6.48726e+00 1.99092e-04 DD step 24714999 load imb.: force 19.7% Step Time Lambda 24715000 494300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97007e+03 1.21240e+04 2.00028e+01 5.57421e+01 -9.16864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54728e+04 -1.52042e+04 -1.27194e+05 3.12328e+04 -9.59608e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 8.51657e+01 1.89024e-04 DD step 24715499 load imb.: force 17.7% Step Time Lambda 24715500 494310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86847e+03 1.22449e+04 2.56932e+01 6.28338e+01 -9.10546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45059e+04 -1.50626e+04 -1.25421e+05 3.10133e+04 -9.44078e+04 Temperature Pressure (bar) Constr. rmsd 2.96657e+02 -4.70607e+01 2.02809e-04 DD step 24715999 load imb.: force 16.2% Step Time Lambda 24716000 494320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01877e+03 1.22407e+04 2.12061e+01 4.91900e+01 -9.14115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42068e+04 -1.52064e+04 -1.25495e+05 3.12388e+04 -9.42561e+04 Temperature Pressure (bar) Constr. rmsd 2.98815e+02 -3.15890e+01 1.84306e-04 DD step 24716499 load imb.: force 17.0% Step Time Lambda 24716500 494330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.67800e+03 1.23328e+04 2.63065e+01 6.55022e+01 -9.09688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46117e+04 -1.51177e+04 -1.25596e+05 3.09347e+04 -9.46609e+04 Temperature Pressure (bar) Constr. rmsd 2.95905e+02 2.22438e+00 1.92608e-04 DD step 24716999 load imb.: force 24.2% Step Time Lambda 24717000 494340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97522e+03 1.20817e+04 3.58372e+01 4.94114e+01 -9.11729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39190e+04 -1.51282e+04 -1.25078e+05 3.22381e+04 -9.28398e+04 Temperature Pressure (bar) Constr. rmsd 3.08373e+02 -4.06025e+01 2.07683e-04 DD step 24717499 load imb.: force 20.4% Step Time Lambda 24717500 494350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15301e+03 1.23826e+04 3.43121e+01 6.44742e+01 -9.02670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47156e+04 -1.53659e+04 -1.24714e+05 3.11762e+04 -9.35379e+04 Temperature Pressure (bar) Constr. rmsd 2.98216e+02 6.95465e+01 1.92969e-04 DD step 24717999 load imb.: force 16.9% Step Time Lambda 24718000 494360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23838e+03 1.23099e+04 2.84124e+01 5.76669e+01 -9.12712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51294e+04 -1.53458e+04 -1.26112e+05 3.13537e+04 -9.47583e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 1.34040e+02 1.96723e-04 DD step 24718499 load imb.: force 19.7% Step Time Lambda 24718500 494370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15315e+03 1.24597e+04 3.90318e+01 5.30607e+01 -9.13594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49877e+04 -1.54950e+04 -1.26137e+05 3.15004e+04 -9.46368e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 5.72538e+01 1.89261e-04 DD step 24718999 load imb.: force 22.6% Step Time Lambda 24719000 494380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12206e+03 1.22153e+04 3.61952e+01 5.89355e+01 -9.14853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49852e+04 -1.51057e+04 -1.26144e+05 3.16078e+04 -9.45360e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 -1.54753e+01 2.05400e-04 DD step 24719499 load imb.: force 19.9% Step Time Lambda 24719500 494390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03789e+03 1.23542e+04 3.08229e+01 6.25646e+01 -9.04329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51123e+04 -1.52507e+04 -1.25310e+05 3.10355e+04 -9.42749e+04 Temperature Pressure (bar) Constr. rmsd 2.96870e+02 5.92194e+00 1.91954e-04 DD step 24719999 load imb.: force 20.7% Step Time Lambda 24720000 494400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12537e+03 1.21160e+04 4.58266e+01 8.01942e+01 -9.13588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39187e+04 -1.52550e+04 -1.25165e+05 3.17215e+04 -9.34435e+04 Temperature Pressure (bar) Constr. rmsd 3.03432e+02 -2.88141e+01 1.90332e-04 DD step 24720499 load imb.: force 22.3% Step Time Lambda 24720500 494410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14852e+03 1.21344e+04 2.41156e+01 5.18425e+01 -9.13107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48544e+04 -1.52230e+04 -1.26029e+05 3.14557e+04 -9.45736e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 1.23303e+01 1.95914e-04 DD step 24720999 load imb.: force 20.4% Step Time Lambda 24721000 494420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05350e+03 1.24809e+04 2.41518e+01 4.37522e+01 -9.10037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52879e+04 -1.54537e+04 -1.26143e+05 3.10694e+04 -9.50736e+04 Temperature Pressure (bar) Constr. rmsd 2.97194e+02 -8.89279e+00 2.05540e-04 DD step 24721499 load imb.: force 21.4% Step Time Lambda 24721500 494430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92766e+03 1.21965e+04 3.75165e+01 4.57299e+01 -9.08172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47978e+04 -1.51599e+04 -1.25567e+05 3.09229e+04 -9.46446e+04 Temperature Pressure (bar) Constr. rmsd 2.95792e+02 5.67417e+01 1.94770e-04 DD step 24721999 load imb.: force 20.5% Step Time Lambda 24722000 494440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94138e+03 1.20246e+04 1.67502e+01 5.93667e+01 -9.14488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48879e+04 -1.51480e+04 -1.26443e+05 3.15878e+04 -9.48548e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 -5.19523e+01 2.01573e-04 DD step 24722499 load imb.: force 16.9% Step Time Lambda 24722500 494450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24915e+03 1.23027e+04 3.93844e+01 5.44527e+01 -9.11652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52153e+04 -1.53655e+04 -1.26100e+05 3.18696e+04 -9.42308e+04 Temperature Pressure (bar) Constr. rmsd 3.04848e+02 4.73160e+01 1.86408e-04 DD step 24722999 load imb.: force 18.9% Step Time Lambda 24723000 494460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26666e+03 1.23475e+04 3.18663e+01 6.40428e+01 -9.13035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51553e+04 -1.54254e+04 -1.26174e+05 3.13636e+04 -9.48106e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 8.33800e+00 2.09438e-04 DD step 24723499 load imb.: force 22.1% Step Time Lambda 24723500 494470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85107e+03 1.21084e+04 3.15866e+01 4.74744e+01 -9.13254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49962e+04 -1.50267e+04 -1.26310e+05 3.11304e+04 -9.51793e+04 Temperature Pressure (bar) Constr. rmsd 2.97778e+02 3.38906e+01 1.90299e-04 DD step 24723999 load imb.: force 19.4% Step Time Lambda 24724000 494480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20512e+03 1.22093e+04 1.91446e+01 4.91171e+01 -9.12679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47920e+04 -1.52308e+04 -1.25808e+05 3.14089e+04 -9.43992e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 -4.46870e+01 1.97151e-04 DD step 24724499 load imb.: force 24.3% Step Time Lambda 24724500 494490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03603e+03 1.22437e+04 2.83152e+01 5.37889e+01 -9.15187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45923e+04 -1.52487e+04 -1.25998e+05 3.09031e+04 -9.50947e+04 Temperature Pressure (bar) Constr. rmsd 2.95604e+02 7.18040e+01 1.76873e-04 DD step 24724999 load imb.: force 19.6% Step Time Lambda 24725000 494500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13023e+03 1.20755e+04 2.64941e+01 4.71165e+01 -9.09305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44450e+04 -1.52392e+04 -1.25335e+05 3.09854e+04 -9.43498e+04 Temperature Pressure (bar) Constr. rmsd 2.96390e+02 6.98308e+01 1.89437e-04 DD step 24725499 load imb.: force 19.2% Step Time Lambda 24725500 494510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08274e+03 1.22437e+04 2.94666e+01 6.90711e+01 -9.08386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48082e+04 -1.52245e+04 -1.25446e+05 3.13115e+04 -9.41348e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 -2.60146e+01 2.01805e-04 DD step 24725999 load imb.: force 17.7% Step Time Lambda 24726000 494520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07188e+03 1.23601e+04 3.43828e+01 7.33947e+01 -9.04627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56220e+04 -1.53011e+04 -1.25846e+05 3.12820e+04 -9.45640e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 7.77519e+01 1.91133e-04 DD step 24726499 load imb.: force 19.5% Step Time Lambda 24726500 494530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27660e+03 1.21326e+04 3.52932e+01 5.65710e+01 -9.13658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45221e+04 -1.51567e+04 -1.25544e+05 3.15086e+04 -9.40350e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 1.34920e+02 1.93058e-04 DD step 24726999 load imb.: force 16.4% Step Time Lambda 24727000 494540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08783e+03 1.22095e+04 3.10530e+01 6.42931e+01 -9.05111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45052e+04 -1.52142e+04 -1.24838e+05 3.16499e+04 -9.31879e+04 Temperature Pressure (bar) Constr. rmsd 3.02746e+02 -5.31388e+01 1.94437e-04 DD step 24727499 load imb.: force 20.5% Step Time Lambda 24727500 494550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13102e+03 1.22751e+04 2.47466e+01 7.77679e+01 -9.13939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43476e+04 -1.51119e+04 -1.25345e+05 3.15239e+04 -9.38208e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 6.22825e+00 1.99861e-04 DD step 24727999 load imb.: force 18.6% Step Time Lambda 24728000 494560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20798e+03 1.19672e+04 2.67820e+01 6.81053e+01 -9.15143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39703e+04 -1.50809e+04 -1.25295e+05 3.11889e+04 -9.41065e+04 Temperature Pressure (bar) Constr. rmsd 2.98337e+02 5.46240e+01 1.98926e-04 DD step 24728499 load imb.: force 18.2% Step Time Lambda 24728500 494570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09976e+03 1.21881e+04 1.86653e+01 9.13933e+01 -9.12358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47311e+04 -1.51698e+04 -1.25739e+05 3.13957e+04 -9.43431e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 -1.18303e+01 1.92866e-04 DD step 24728999 load imb.: force 18.5% Step Time Lambda 24729000 494580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98914e+03 1.22640e+04 3.50094e+01 6.63464e+01 -9.14227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42652e+04 -1.51696e+04 -1.25503e+05 3.19971e+04 -9.35059e+04 Temperature Pressure (bar) Constr. rmsd 3.06067e+02 -1.17275e+02 1.99571e-04 DD step 24729499 load imb.: force 16.8% Step Time Lambda 24729500 494590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97740e+03 1.22261e+04 1.07770e+01 6.58068e+01 -9.12614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45921e+04 -1.52234e+04 -1.25797e+05 3.14355e+04 -9.43614e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 -1.52218e+01 1.99227e-04 DD step 24729999 load imb.: force 20.1% Step Time Lambda 24730000 494600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89158e+03 1.22887e+04 2.35801e+01 5.15776e+01 -9.10095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53859e+04 -1.52491e+04 -1.26389e+05 3.12356e+04 -9.51534e+04 Temperature Pressure (bar) Constr. rmsd 2.98784e+02 -1.39130e+01 1.96224e-04 DD step 24730499 load imb.: force 19.9% Step Time Lambda 24730500 494610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02544e+03 1.22222e+04 2.94018e+01 4.34859e+01 -9.11675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49051e+04 -1.51954e+04 -1.25947e+05 3.12318e+04 -9.47156e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 -5.98219e+01 1.87233e-04 DD step 24730999 load imb.: force 21.3% Step Time Lambda 24731000 494620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28582e+03 1.21875e+04 2.02088e+01 7.56255e+01 -9.13133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41362e+04 -1.52184e+04 -1.25099e+05 3.15201e+04 -9.35788e+04 Temperature Pressure (bar) Constr. rmsd 3.01505e+02 -8.70768e+00 2.13182e-04 DD step 24731499 load imb.: force 17.8% Step Time Lambda 24731500 494630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12862e+03 1.23203e+04 2.29552e+01 4.51608e+01 -9.13906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44745e+04 -1.52472e+04 -1.25595e+05 3.13603e+04 -9.42349e+04 Temperature Pressure (bar) Constr. rmsd 2.99976e+02 -6.28222e+01 2.00257e-04 DD step 24731999 load imb.: force 19.4% Step Time Lambda 24732000 494640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91125e+03 1.22882e+04 2.12925e+01 6.27543e+01 -9.08923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51801e+04 -1.52386e+04 -1.26028e+05 3.14992e+04 -9.45283e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 3.90369e+01 1.93144e-04 DD step 24732499 load imb.: force 20.8% Step Time Lambda 24732500 494650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97654e+03 1.23549e+04 2.97915e+01 5.73289e+01 -9.14316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43587e+04 -1.51674e+04 -1.25539e+05 3.13610e+04 -9.41781e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 -3.41207e+01 1.87122e-04 DD step 24732999 load imb.: force 23.0% Step Time Lambda 24733000 494660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03047e+03 1.21818e+04 2.76266e+01 6.30238e+01 -9.09676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47018e+04 -1.50833e+04 -1.25450e+05 3.17156e+04 -9.37341e+04 Temperature Pressure (bar) Constr. rmsd 3.03376e+02 -2.51614e+01 1.99546e-04 DD step 24733499 load imb.: force 18.1% Step Time Lambda 24733500 494670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06108e+03 1.22251e+04 3.49805e+01 6.54746e+01 -9.17732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41884e+04 -1.51787e+04 -1.25754e+05 3.12464e+04 -9.45072e+04 Temperature Pressure (bar) Constr. rmsd 2.98887e+02 -1.92828e+01 1.90402e-04 DD step 24733999 load imb.: force 18.5% Step Time Lambda 24734000 494680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02683e+03 1.23604e+04 3.46652e+01 4.33600e+01 -9.17238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49318e+04 -1.53160e+04 -1.26506e+05 3.14780e+04 -9.50283e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 4.18547e+01 1.92716e-04 DD step 24734499 load imb.: force 20.1% Step Time Lambda 24734500 494690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18363e+03 1.22696e+04 2.74655e+01 6.83070e+01 -9.15225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49976e+04 -1.52501e+04 -1.26221e+05 3.19014e+04 -9.43197e+04 Temperature Pressure (bar) Constr. rmsd 3.05153e+02 2.36549e+01 2.09117e-04 DD step 24734999 load imb.: force 17.4% Step Time Lambda 24735000 494700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92737e+03 1.22006e+04 2.54688e+01 5.39839e+01 -9.16522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48145e+04 -1.51946e+04 -1.26454e+05 3.12559e+04 -9.51979e+04 Temperature Pressure (bar) Constr. rmsd 2.98978e+02 2.69390e+01 1.86246e-04 DD step 24735499 load imb.: force 22.0% Step Time Lambda 24735500 494710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98222e+03 1.23458e+04 1.95269e+01 6.02392e+01 -9.17777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46275e+04 -1.52194e+04 -1.26217e+05 3.15524e+04 -9.46644e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 -7.79906e-01 2.00537e-04 DD step 24735999 load imb.: force 19.3% Step Time Lambda 24736000 494720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02822e+03 1.24422e+04 1.69846e+01 5.19348e+01 -9.06623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58337e+04 -1.53784e+04 -1.26335e+05 3.18335e+04 -9.45016e+04 Temperature Pressure (bar) Constr. rmsd 3.04503e+02 2.17355e+01 2.08425e-04 DD step 24736499 load imb.: force 19.4% Step Time Lambda 24736500 494730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03406e+03 1.23231e+04 2.45082e+01 6.31428e+01 -9.13995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46034e+04 -1.52540e+04 -1.25812e+05 3.07584e+04 -9.50537e+04 Temperature Pressure (bar) Constr. rmsd 2.94219e+02 5.78460e+01 1.89090e-04 DD step 24736999 load imb.: force 17.3% Step Time Lambda 24737000 494740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95760e+03 1.23251e+04 2.78903e+01 9.52603e+01 -9.14076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51290e+04 -1.52892e+04 -1.26420e+05 3.15659e+04 -9.48541e+04 Temperature Pressure (bar) Constr. rmsd 3.01944e+02 -1.57154e+01 2.07430e-04 DD step 24737499 load imb.: force 20.7% Step Time Lambda 24737500 494750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05484e+03 1.22884e+04 2.37616e+01 5.89786e+01 -9.10694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55487e+04 -1.51940e+04 -1.26386e+05 3.16700e+04 -9.47161e+04 Temperature Pressure (bar) Constr. rmsd 3.02939e+02 -6.10214e+01 1.90047e-04 DD step 24737999 load imb.: force 20.1% Step Time Lambda 24738000 494760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03116e+03 1.24479e+04 2.79860e+01 7.57484e+01 -9.10269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51820e+04 -1.53800e+04 -1.26006e+05 3.17316e+04 -9.42744e+04 Temperature Pressure (bar) Constr. rmsd 3.03529e+02 8.44681e+00 2.01910e-04 DD step 24738499 load imb.: force 18.7% Step Time Lambda 24738500 494770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91947e+03 1.21608e+04 2.82693e+01 6.08115e+01 -9.06497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45327e+04 -1.52967e+04 -1.25310e+05 3.13579e+04 -9.39518e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 6.29321e+01 2.08807e-04 DD step 24738999 load imb.: force 19.2% Step Time Lambda 24739000 494780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00315e+03 1.21773e+04 2.66772e+01 4.30378e+01 -9.08166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54871e+04 -1.52281e+04 -1.26281e+05 3.16627e+04 -9.46188e+04 Temperature Pressure (bar) Constr. rmsd 3.02869e+02 -6.73073e+00 2.00935e-04 DD step 24739499 load imb.: force 19.5% Step Time Lambda 24739500 494790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05012e+03 1.21426e+04 1.63676e+01 6.70125e+01 -9.09226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51747e+04 -1.52663e+04 -1.26088e+05 3.14860e+04 -9.46016e+04 Temperature Pressure (bar) Constr. rmsd 3.01179e+02 4.52859e+01 1.95057e-04 DD step 24739999 load imb.: force 18.5% Step Time Lambda 24740000 494800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12039e+03 1.21620e+04 1.68829e+01 5.73428e+01 -9.10110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48572e+04 -1.52142e+04 -1.25726e+05 3.13957e+04 -9.43301e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 7.79229e+01 2.10587e-04 DD step 24740499 load imb.: force 19.6% Step Time Lambda 24740500 494810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05020e+03 1.19849e+04 2.17076e+01 5.68916e+01 -9.12294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38780e+04 -1.50204e+04 -1.25014e+05 3.13665e+04 -9.36476e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 -6.62247e+01 1.93294e-04 DD step 24740999 load imb.: force 23.7% Step Time Lambda 24741000 494820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06609e+03 1.21927e+04 2.37554e+01 6.01489e+01 -9.11746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50258e+04 -1.51913e+04 -1.26049e+05 3.10791e+04 -9.49699e+04 Temperature Pressure (bar) Constr. rmsd 2.97287e+02 1.06009e+02 1.89814e-04 DD step 24741499 load imb.: force 22.3% Step Time Lambda 24741500 494830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93308e+03 1.22255e+04 2.27455e+01 8.13854e+01 -9.13842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46092e+04 -1.52076e+04 -1.25938e+05 3.16651e+04 -9.42733e+04 Temperature Pressure (bar) Constr. rmsd 3.02892e+02 -8.06921e+01 1.80973e-04 DD step 24741999 load imb.: force 19.9% Step Time Lambda 24742000 494840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12136e+03 1.23862e+04 2.95011e+01 4.11352e+01 -9.15329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49459e+04 -1.53196e+04 -1.26220e+05 3.12986e+04 -9.49215e+04 Temperature Pressure (bar) Constr. rmsd 2.99387e+02 -1.09847e+02 1.96362e-04 DD step 24742499 load imb.: force 24.1% Step Time Lambda 24742500 494850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15208e+03 1.23416e+04 1.74838e+01 6.95400e+01 -9.10504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48450e+04 -1.53078e+04 -1.25622e+05 3.18107e+04 -9.38118e+04 Temperature Pressure (bar) Constr. rmsd 3.04285e+02 -3.23743e+01 1.95440e-04 DD step 24742999 load imb.: force 19.9% Step Time Lambda 24743000 494860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17233e+03 1.22445e+04 2.99355e+01 9.15801e+01 -9.09269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52702e+04 -1.53042e+04 -1.25963e+05 3.14685e+04 -9.44945e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 2.08589e+01 1.94928e-04 DD step 24743499 load imb.: force 21.1% Step Time Lambda 24743500 494870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12191e+03 1.22996e+04 3.66469e+01 8.34196e+01 -9.11724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46213e+04 -1.53016e+04 -1.25554e+05 3.11311e+04 -9.44227e+04 Temperature Pressure (bar) Constr. rmsd 2.97784e+02 3.10203e+00 2.01368e-04 DD step 24743999 load imb.: force 17.0% Step Time Lambda 24744000 494880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20382e+03 1.22641e+04 1.28609e+01 5.90113e+01 -9.16012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44901e+04 -1.52718e+04 -1.25823e+05 3.12758e+04 -9.45475e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 3.06148e+01 2.00525e-04 DD step 24744499 load imb.: force 18.0% Step Time Lambda 24744500 494890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99192e+03 1.23912e+04 3.21201e+01 7.89774e+01 -9.14273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48396e+04 -1.52423e+04 -1.26015e+05 3.09543e+04 -9.50607e+04 Temperature Pressure (bar) Constr. rmsd 2.96093e+02 3.58092e+01 1.80834e-04 DD step 24744999 load imb.: force 22.1% Step Time Lambda 24745000 494900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09203e+03 1.22438e+04 2.82587e+01 7.43669e+01 -9.17955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47409e+04 -1.52178e+04 -1.26316e+05 3.12522e+04 -9.50635e+04 Temperature Pressure (bar) Constr. rmsd 2.98942e+02 -2.58511e+01 2.00009e-04 DD step 24745499 load imb.: force 18.2% Step Time Lambda 24745500 494910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97334e+03 1.21516e+04 1.69212e+01 6.73956e+01 -9.14853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47899e+04 -1.52185e+04 -1.26284e+05 3.10584e+04 -9.52259e+04 Temperature Pressure (bar) Constr. rmsd 2.97089e+02 2.25089e+01 1.94377e-04 DD step 24745999 load imb.: force 17.2% Step Time Lambda 24746000 494920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11001e+03 1.22737e+04 1.93050e+01 7.31425e+01 -9.06329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49092e+04 -1.53142e+04 -1.25380e+05 3.12023e+04 -9.41777e+04 Temperature Pressure (bar) Constr. rmsd 2.98465e+02 -5.64456e+00 1.91244e-04 DD step 24746499 load imb.: force 19.2% Step Time Lambda 24746500 494930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20811e+03 1.21349e+04 1.86655e+01 6.90524e+01 -9.09253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51704e+04 -1.53796e+04 -1.26045e+05 3.14683e+04 -9.45763e+04 Temperature Pressure (bar) Constr. rmsd 3.01010e+02 2.02340e+01 2.11807e-04 DD step 24746999 load imb.: force 18.9% Step Time Lambda 24747000 494940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95167e+03 1.21027e+04 2.90254e+01 6.12646e+01 -9.13140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44971e+04 -1.51781e+04 -1.25845e+05 3.10424e+04 -9.48022e+04 Temperature Pressure (bar) Constr. rmsd 2.96935e+02 2.16628e+01 1.96414e-04 DD step 24747499 load imb.: force 20.7% Step Time Lambda 24747500 494950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81526e+03 1.21673e+04 2.28045e+01 3.12341e+01 -9.07176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39039e+04 -1.50539e+04 -1.24639e+05 3.13567e+04 -9.32822e+04 Temperature Pressure (bar) Constr. rmsd 2.99942e+02 4.40818e+01 1.95960e-04 DD step 24747999 load imb.: force 20.3% Step Time Lambda 24748000 494960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07378e+03 1.24814e+04 3.20802e+01 8.81051e+01 -9.13572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47260e+04 -1.53326e+04 -1.25740e+05 3.18283e+04 -9.39120e+04 Temperature Pressure (bar) Constr. rmsd 3.04453e+02 -2.54469e+01 1.96481e-04 DD step 24748499 load imb.: force 20.8% Step Time Lambda 24748500 494970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11200e+03 1.21079e+04 2.37458e+01 6.84405e+01 -9.12578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47290e+04 -1.52284e+04 -1.25903e+05 3.13012e+04 -9.46019e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 -5.82909e+01 2.03348e-04 DD step 24748999 load imb.: force 18.9% Step Time Lambda 24749000 494980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04683e+03 1.21266e+04 4.64285e+01 5.79886e+01 -9.11814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49289e+04 -1.52759e+04 -1.26108e+05 3.17224e+04 -9.43858e+04 Temperature Pressure (bar) Constr. rmsd 3.03441e+02 -4.32821e+01 1.99897e-04 DD step 24749499 load imb.: force 16.4% Step Time Lambda 24749500 494990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77251e+03 1.22560e+04 3.82697e+01 6.65228e+01 -9.06212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40660e+04 -1.51030e+04 -1.24657e+05 3.14152e+04 -9.32416e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 -8.77321e+00 2.03415e-04 DD step 24749999 load imb.: force 21.6% Step Time Lambda 24750000 495000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10625e+03 1.22069e+04 2.36217e+01 4.93483e+01 -9.12228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43869e+04 -1.51619e+04 -1.25386e+05 3.18593e+04 -9.35262e+04 Temperature Pressure (bar) Constr. rmsd 3.04750e+02 -9.66777e+01 1.96773e-04 DD step 24750499 load imb.: force 18.2% Step Time Lambda 24750500 495010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00460e+03 1.21486e+04 3.63651e+01 7.40818e+01 -9.12465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42177e+04 -1.53264e+04 -1.25527e+05 3.14834e+04 -9.40436e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 -7.47389e+01 2.01146e-04 DD step 24750999 load imb.: force 19.9% Step Time Lambda 24751000 495020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94034e+03 1.21815e+04 3.39465e+01 6.44267e+01 -9.04062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47496e+04 -1.50856e+04 -1.25021e+05 3.14116e+04 -9.36095e+04 Temperature Pressure (bar) Constr. rmsd 3.00467e+02 -8.54414e+00 1.97322e-04 DD step 24751499 load imb.: force 18.7% Step Time Lambda 24751500 495030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86166e+03 1.21337e+04 3.47004e+01 4.36642e+01 -9.06497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45551e+04 -1.51027e+04 -1.25234e+05 3.18463e+04 -9.33875e+04 Temperature Pressure (bar) Constr. rmsd 3.04626e+02 1.03333e+02 2.00422e-04 DD step 24751999 load imb.: force 21.3% Step Time Lambda 24752000 495040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20860e+03 1.22537e+04 2.32523e+01 6.45356e+01 -9.11866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45681e+04 -1.51603e+04 -1.25365e+05 3.15576e+04 -9.38072e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 4.41277e+01 1.98189e-04 DD step 24752499 load imb.: force 21.8% Step Time Lambda 24752500 495050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86596e+03 1.22180e+04 2.77923e+01 6.21052e+01 -9.16073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49683e+04 -1.52053e+04 -1.26607e+05 3.13669e+04 -9.52402e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 -3.83292e+01 1.92228e-04 DD step 24752999 load imb.: force 20.4% Step Time Lambda 24753000 495060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98917e+03 1.21830e+04 3.01903e+01 6.37548e+01 -9.14000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51502e+04 -1.52898e+04 -1.26574e+05 3.11611e+04 -9.54128e+04 Temperature Pressure (bar) Constr. rmsd 2.98072e+02 7.31515e+01 1.88015e-04 DD step 24753499 load imb.: force 21.5% Step Time Lambda 24753500 495070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11589e+03 1.22904e+04 2.88821e+01 5.57270e+01 -9.09918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52179e+04 -1.54055e+04 -1.26124e+05 3.12042e+04 -9.49202e+04 Temperature Pressure (bar) Constr. rmsd 2.98483e+02 -3.54054e+01 1.92843e-04 DD step 24753999 load imb.: force 20.8% Step Time Lambda 24754000 495080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92072e+03 1.21881e+04 2.00675e+01 4.31193e+01 -9.12220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44537e+04 -1.51532e+04 -1.25657e+05 3.15566e+04 -9.41003e+04 Temperature Pressure (bar) Constr. rmsd 3.01854e+02 -1.70298e+01 1.88071e-04 DD step 24754499 load imb.: force 21.4% Step Time Lambda 24754500 495090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95668e+03 1.21426e+04 1.65803e+01 6.49915e+01 -9.10907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48735e+04 -1.52631e+04 -1.26046e+05 3.14160e+04 -9.46304e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 5.65413e+01 1.99677e-04 DD step 24754999 load imb.: force 19.8% Step Time Lambda 24755000 495100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03462e+03 1.22710e+04 2.39024e+01 5.11744e+01 -9.12474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41472e+04 -1.53233e+04 -1.25337e+05 3.17052e+04 -9.36320e+04 Temperature Pressure (bar) Constr. rmsd 3.03276e+02 -3.46727e+01 1.98301e-04 DD step 24755499 load imb.: force 19.7% Step Time Lambda 24755500 495110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94548e+03 1.21582e+04 2.42878e+01 8.07976e+01 -9.10230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49263e+04 -1.51793e+04 -1.25920e+05 3.16405e+04 -9.42793e+04 Temperature Pressure (bar) Constr. rmsd 3.02657e+02 -3.81023e+01 1.94368e-04 DD step 24755999 load imb.: force 23.0% Step Time Lambda 24756000 495120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25769e+03 1.22525e+04 3.52064e+01 6.78057e+01 -9.11344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50712e+04 -1.54040e+04 -1.25996e+05 3.10587e+04 -9.49377e+04 Temperature Pressure (bar) Constr. rmsd 2.97092e+02 -1.88250e+01 1.90115e-04 DD step 24756499 load imb.: force 19.7% Step Time Lambda 24756500 495130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12844e+03 1.21122e+04 3.84299e+01 6.21178e+01 -9.08997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50744e+04 -1.52737e+04 -1.25907e+05 3.09611e+04 -9.49455e+04 Temperature Pressure (bar) Constr. rmsd 2.96158e+02 -3.06989e+01 2.00765e-04 DD step 24756999 load imb.: force 16.8% Step Time Lambda 24757000 495140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04907e+03 1.24910e+04 3.69222e+01 5.35000e+01 -9.13866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46404e+04 -1.54182e+04 -1.25815e+05 3.15986e+04 -9.42162e+04 Temperature Pressure (bar) Constr. rmsd 3.02256e+02 -2.46480e+01 1.91272e-04 DD step 24757499 load imb.: force 19.7% Step Time Lambda 24757500 495150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86483e+03 1.21396e+04 2.91080e+01 7.11873e+01 -9.06979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51001e+04 -1.51660e+04 -1.25859e+05 3.14154e+04 -9.44439e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 8.18246e+00 1.96864e-04 DD step 24757999 load imb.: force 19.0% Step Time Lambda 24758000 495160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96279e+03 1.24435e+04 3.64946e+01 6.67041e+01 -9.07132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55447e+04 -1.54613e+04 -1.26210e+05 3.13453e+04 -9.48644e+04 Temperature Pressure (bar) Constr. rmsd 2.99833e+02 -2.18720e+01 1.93797e-04 DD step 24758499 load imb.: force 20.4% Step Time Lambda 24758500 495170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09881e+03 1.23663e+04 4.76937e+01 7.03518e+01 -9.09485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51946e+04 -1.52783e+04 -1.25838e+05 3.12516e+04 -9.45867e+04 Temperature Pressure (bar) Constr. rmsd 2.98937e+02 1.73616e+01 2.00702e-04 DD step 24758999 load imb.: force 17.9% Step Time Lambda 24759000 495180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79561e+03 1.21777e+04 3.25993e+01 7.35302e+01 -9.07943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44473e+04 -1.50853e+04 -1.25248e+05 3.14550e+04 -9.37925e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 -5.85082e+01 1.95779e-04 DD step 24759499 load imb.: force 17.9% Step Time Lambda 24759500 495190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08755e+03 1.21881e+04 3.62234e+01 5.90730e+01 -9.07531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50421e+04 -1.52119e+04 -1.25636e+05 3.10217e+04 -9.46144e+04 Temperature Pressure (bar) Constr. rmsd 2.96738e+02 -2.05373e+01 1.98942e-04 DD step 24759999 load imb.: force 21.5% Step Time Lambda 24760000 495200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40915e+03 1.22712e+04 9.14834e+00 6.24628e+01 -9.14226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48248e+04 -1.51459e+04 -1.25641e+05 3.17987e+04 -9.38426e+04 Temperature Pressure (bar) Constr. rmsd 3.04170e+02 -4.80539e+01 1.99497e-04 DD step 24760499 load imb.: force 20.1% Step Time Lambda 24760500 495210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91905e+03 1.20890e+04 1.50248e+01 4.12294e+01 -9.14316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45014e+04 -1.51847e+04 -1.26053e+05 3.17877e+04 -9.42656e+04 Temperature Pressure (bar) Constr. rmsd 3.04065e+02 -4.29378e+01 1.97524e-04 DD step 24760999 load imb.: force 21.3% Step Time Lambda 24761000 495220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11978e+03 1.22116e+04 1.50783e+01 6.19010e+01 -9.02636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52240e+04 -1.53412e+04 -1.25420e+05 3.16488e+04 -9.37717e+04 Temperature Pressure (bar) Constr. rmsd 3.02736e+02 9.45666e+01 2.01975e-04 DD step 24761499 load imb.: force 22.7% Step Time Lambda 24761500 495230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08356e+03 1.20412e+04 2.62805e+01 6.34701e+01 -9.11957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38709e+04 -1.50580e+04 -1.24910e+05 3.10070e+04 -9.39031e+04 Temperature Pressure (bar) Constr. rmsd 2.96597e+02 -3.05173e+00 1.92965e-04 DD step 24761999 load imb.: force 18.7% Step Time Lambda 24762000 495240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06034e+03 1.19928e+04 2.24201e+01 6.26255e+01 -9.11867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46268e+04 -1.51626e+04 -1.25838e+05 3.15581e+04 -9.42799e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 -5.54364e+01 1.88809e-04 DD step 24762499 load imb.: force 21.4% Step Time Lambda 24762500 495250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97832e+03 1.22839e+04 3.79211e+01 5.55250e+01 -9.07897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50582e+04 -1.51298e+04 -1.25622e+05 3.15562e+04 -9.40658e+04 Temperature Pressure (bar) Constr. rmsd 3.01851e+02 -2.45444e+01 1.92580e-04 DD step 24762999 load imb.: force 21.3% Step Time Lambda 24763000 495260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03585e+03 1.20973e+04 2.19462e+01 5.84814e+01 -9.13052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45100e+04 -1.50758e+04 -1.25677e+05 3.14827e+04 -9.41948e+04 Temperature Pressure (bar) Constr. rmsd 3.01147e+02 -4.49424e+01 1.97264e-04 DD step 24763499 load imb.: force 20.4% Step Time Lambda 24763500 495270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01994e+03 1.21973e+04 2.55401e+01 5.34689e+01 -9.08021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47424e+04 -1.50943e+04 -1.25342e+05 3.16396e+04 -9.37028e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 -5.48914e+01 1.89495e-04 DD step 24763999 load imb.: force 19.7% Step Time Lambda 24764000 495280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86771e+03 1.20681e+04 2.81620e+01 6.01458e+01 -9.06311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46180e+04 -1.52030e+04 -1.25428e+05 3.22809e+04 -9.31471e+04 Temperature Pressure (bar) Constr. rmsd 3.08783e+02 4.53761e+01 1.97031e-04 DD step 24764499 load imb.: force 20.7% Step Time Lambda 24764500 495290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02813e+03 1.22020e+04 1.66028e+01 9.64475e+01 -9.10571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50482e+04 -1.52226e+04 -1.25985e+05 3.17283e+04 -9.42563e+04 Temperature Pressure (bar) Constr. rmsd 3.03497e+02 5.53775e+01 2.00371e-04 DD step 24764999 load imb.: force 19.2% Step Time Lambda 24765000 495300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10983e+03 1.25256e+04 2.13379e+01 6.91762e+01 -9.12865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48773e+04 -1.54830e+04 -1.25921e+05 3.19368e+04 -9.39841e+04 Temperature Pressure (bar) Constr. rmsd 3.05491e+02 -4.06895e+01 2.03611e-04 DD step 24765499 load imb.: force 17.6% Step Time Lambda 24765500 495310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02947e+03 1.22677e+04 3.04575e+01 7.49722e+01 -9.05423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46642e+04 -1.51565e+04 -1.24960e+05 3.18263e+04 -9.31340e+04 Temperature Pressure (bar) Constr. rmsd 3.04434e+02 6.36407e+01 2.06486e-04 DD step 24765999 load imb.: force 19.0% Step Time Lambda 24766000 495320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11470e+03 1.21694e+04 2.76488e+01 6.07273e+01 -9.11812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46729e+04 -1.53053e+04 -1.25787e+05 3.11701e+04 -9.46168e+04 Temperature Pressure (bar) Constr. rmsd 2.98157e+02 9.81885e+00 1.97678e-04 DD step 24766499 load imb.: force 20.7% Step Time Lambda 24766500 495330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91634e+03 1.22238e+04 2.12835e+01 6.13300e+01 -9.08919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44702e+04 -1.51633e+04 -1.25303e+05 3.11584e+04 -9.41442e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 -3.43900e+01 1.94335e-04 DD step 24766999 load imb.: force 18.8% Step Time Lambda 24767000 495340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99235e+03 1.23069e+04 2.15471e+01 7.98187e+01 -9.06969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50473e+04 -1.52806e+04 -1.25624e+05 3.12981e+04 -9.43261e+04 Temperature Pressure (bar) Constr. rmsd 2.99382e+02 6.55524e+00 1.91068e-04 DD step 24767499 load imb.: force 17.7% Step Time Lambda 24767500 495350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25364e+03 1.24508e+04 2.26038e+01 7.62662e+01 -9.12784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51668e+04 -1.54600e+04 -1.26102e+05 3.15638e+04 -9.45381e+04 Temperature Pressure (bar) Constr. rmsd 3.01923e+02 -2.76471e+00 1.89660e-04 DD step 24767999 load imb.: force 16.7% Step Time Lambda 24768000 495360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14483e+03 1.22610e+04 2.10967e+01 8.82968e+01 -9.12493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51499e+04 -1.53603e+04 -1.26244e+05 3.16788e+04 -9.45656e+04 Temperature Pressure (bar) Constr. rmsd 3.03023e+02 5.79846e+01 1.92007e-04 DD step 24768499 load imb.: force 19.6% Step Time Lambda 24768500 495370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28191e+03 1.20985e+04 1.99354e+01 6.70632e+01 -9.16783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43766e+04 -1.52054e+04 -1.25793e+05 3.15322e+04 -9.42607e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 2.98466e+01 2.11243e-04 DD step 24768999 load imb.: force 18.6% Step Time Lambda 24769000 495380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97371e+03 1.22900e+04 2.01199e+01 7.59415e+01 -9.07406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52351e+04 -1.53097e+04 -1.25926e+05 3.13170e+04 -9.46087e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 4.25441e+01 1.86105e-04 DD step 24769499 load imb.: force 18.6% Step Time Lambda 24769500 495390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99249e+03 1.22121e+04 2.92758e+01 4.72388e+01 -9.13080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44026e+04 -1.52385e+04 -1.25668e+05 3.12739e+04 -9.43941e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 -2.86083e+01 1.89577e-04 DD step 24769999 load imb.: force 19.4% Step Time Lambda 24770000 495400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10387e+03 1.20714e+04 3.48730e+01 4.70850e+01 -9.15501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45880e+04 -1.51902e+04 -1.26071e+05 3.12409e+04 -9.48302e+04 Temperature Pressure (bar) Constr. rmsd 2.98834e+02 1.32693e+01 1.98454e-04 DD step 24770499 load imb.: force 19.4% Step Time Lambda 24770500 495410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13575e+03 1.23538e+04 3.30364e+01 5.25433e+01 -9.09672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49958e+04 -1.53229e+04 -1.25711e+05 3.10641e+04 -9.46468e+04 Temperature Pressure (bar) Constr. rmsd 2.97143e+02 -5.02930e+01 1.97097e-04 DD step 24770999 load imb.: force 20.6% Step Time Lambda 24771000 495420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07716e+03 1.22660e+04 2.19100e+01 5.77784e+01 -9.02776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47245e+04 -1.52547e+04 -1.24834e+05 3.14418e+04 -9.33921e+04 Temperature Pressure (bar) Constr. rmsd 3.00756e+02 -1.08972e+01 1.87490e-04 DD step 24771499 load imb.: force 22.7% Step Time Lambda 24771500 495430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04343e+03 1.22626e+04 4.47263e+01 5.22522e+01 -9.11049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48535e+04 -1.53156e+04 -1.25871e+05 3.19821e+04 -9.38889e+04 Temperature Pressure (bar) Constr. rmsd 3.05924e+02 -3.43979e+01 1.92105e-04 DD step 24771999 load imb.: force 18.8% Step Time Lambda 24772000 495440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14152e+03 1.22801e+04 1.66733e+01 5.91993e+01 -9.10233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46986e+04 -1.53049e+04 -1.25529e+05 3.14132e+04 -9.41162e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 -7.44102e+01 2.02239e-04 DD step 24772499 load imb.: force 19.5% Step Time Lambda 24772500 495450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90157e+03 1.22389e+04 3.15531e+01 6.45726e+01 -9.13813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46007e+04 -1.52260e+04 -1.25971e+05 3.17420e+04 -9.42295e+04 Temperature Pressure (bar) Constr. rmsd 3.03627e+02 -5.62312e+01 1.92174e-04 DD step 24772999 load imb.: force 17.5% Step Time Lambda 24773000 495460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22155e+03 1.21206e+04 2.49991e+01 7.33802e+01 -9.08044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45560e+04 -1.52763e+04 -1.25196e+05 3.15993e+04 -9.35968e+04 Temperature Pressure (bar) Constr. rmsd 3.02263e+02 6.54445e+01 1.98109e-04 DD step 24773499 load imb.: force 19.0% Step Time Lambda 24773500 495470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03902e+03 1.22668e+04 3.00370e+01 6.37216e+01 -9.09652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46325e+04 -1.52578e+04 -1.25456e+05 3.11764e+04 -9.42795e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 5.18761e+00 1.96652e-04 DD step 24773999 load imb.: force 17.1% Step Time Lambda 24774000 495480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01254e+03 1.24370e+04 3.46629e+01 6.74586e+01 -9.11635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49461e+04 -1.52308e+04 -1.25789e+05 3.15707e+04 -9.42180e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 -3.80765e+01 2.12500e-04 DD step 24774499 load imb.: force 19.2% Step Time Lambda 24774500 495490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95343e+03 1.20566e+04 2.46907e+01 6.80036e+01 -9.11893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41863e+04 -1.51560e+04 -1.25429e+05 3.08966e+04 -9.45323e+04 Temperature Pressure (bar) Constr. rmsd 2.95541e+02 -3.92599e+01 1.81137e-04 DD step 24774999 load imb.: force 19.2% Step Time Lambda 24775000 495500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87937e+03 1.20614e+04 2.75506e+01 8.54986e+01 -9.07721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42016e+04 -1.50684e+04 -1.24988e+05 3.11996e+04 -9.37888e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 1.31267e+01 1.92938e-04 DD step 24775499 load imb.: force 17.4% Step Time Lambda 24775500 495510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07531e+03 1.22696e+04 4.48293e+01 4.31391e+01 -9.14553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45875e+04 -1.52635e+04 -1.25873e+05 3.09910e+04 -9.48824e+04 Temperature Pressure (bar) Constr. rmsd 2.96444e+02 -4.56090e+01 1.94712e-04 DD step 24775999 load imb.: force 18.4% Step Time Lambda 24776000 495520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02180e+03 1.24427e+04 2.63431e+01 6.67986e+01 -9.13156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53680e+04 -1.54410e+04 -1.26567e+05 3.16080e+04 -9.49589e+04 Temperature Pressure (bar) Constr. rmsd 3.02346e+02 -7.69293e+01 1.92571e-04 DD step 24776499 load imb.: force 20.7% Step Time Lambda 24776500 495530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16365e+03 1.21673e+04 2.30352e+01 5.89743e+01 -9.08811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50455e+04 -1.53871e+04 -1.25901e+05 3.13629e+04 -9.45380e+04 Temperature Pressure (bar) Constr. rmsd 3.00001e+02 -2.51228e+01 2.05170e-04 DD step 24776999 load imb.: force 19.7% Step Time Lambda 24777000 495540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07460e+03 1.22394e+04 2.39976e+01 6.33646e+01 -9.13577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53214e+04 -1.52558e+04 -1.26534e+05 3.21570e+04 -9.43766e+04 Temperature Pressure (bar) Constr. rmsd 3.07597e+02 5.00769e+01 2.00678e-04 DD step 24777499 load imb.: force 19.4% Step Time Lambda 24777500 495550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17155e+03 1.22527e+04 4.84345e+01 6.02310e+01 -9.14646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47640e+04 -1.52772e+04 -1.25973e+05 3.14522e+04 -9.45207e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 1.71994e+00 1.85621e-04 DD step 24777999 load imb.: force 20.5% Step Time Lambda 24778000 495560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26411e+03 1.23782e+04 3.09548e+01 4.26718e+01 -9.05037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54361e+04 -1.54028e+04 -1.25627e+05 3.13409e+04 -9.42858e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 1.05391e+02 1.85513e-04 DD step 24778499 load imb.: force 18.7% Step Time Lambda 24778500 495570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34646e+03 1.21844e+04 3.93962e+01 5.56429e+01 -9.06821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50426e+04 -1.52348e+04 -1.25334e+05 3.17571e+04 -9.35765e+04 Temperature Pressure (bar) Constr. rmsd 3.03772e+02 5.80254e+01 2.07810e-04 DD step 24778999 load imb.: force 20.8% Step Time Lambda 24779000 495580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07520e+03 1.22136e+04 2.30075e+01 3.64922e+01 -9.14376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42785e+04 -1.52735e+04 -1.25641e+05 3.11215e+04 -9.45198e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 -3.28332e+01 1.93615e-04 DD step 24779499 load imb.: force 20.9% Step Time Lambda 24779500 495590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08913e+03 1.22255e+04 2.96930e+01 6.43471e+01 -9.09432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44445e+04 -1.53021e+04 -1.25281e+05 3.06297e+04 -9.46514e+04 Temperature Pressure (bar) Constr. rmsd 2.92988e+02 -8.86207e+01 1.85889e-04 DD step 24779999 load imb.: force 18.0% Step Time Lambda 24780000 495600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18803e+03 1.20786e+04 4.05779e+01 5.60315e+01 -9.13657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46421e+04 -1.51922e+04 -1.25837e+05 3.15354e+04 -9.43014e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 -5.92808e+00 2.06810e-04 DD step 24780499 load imb.: force 21.7% Step Time Lambda 24780500 495610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32389e+03 1.22357e+04 2.35520e+01 4.24076e+01 -9.14335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46268e+04 -1.52534e+04 -1.25688e+05 3.12302e+04 -9.44579e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 -1.47232e+01 1.91082e-04 DD step 24780999 load imb.: force 17.4% Step Time Lambda 24781000 495620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08573e+03 1.22704e+04 2.84640e+01 6.16842e+01 -9.09040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52402e+04 -1.52334e+04 -1.25931e+05 3.14692e+04 -9.44621e+04 Temperature Pressure (bar) Constr. rmsd 3.01018e+02 6.17826e+01 1.94719e-04 DD step 24781499 load imb.: force 17.0% Step Time Lambda 24781500 495630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14501e+03 1.21302e+04 4.32961e+01 7.37962e+01 -9.09669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40947e+04 -1.51926e+04 -1.24862e+05 3.16108e+04 -9.32512e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 -1.32029e+02 1.99808e-04 DD step 24781999 load imb.: force 17.6% Step Time Lambda 24782000 495640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16429e+03 1.22728e+04 2.26324e+01 4.01225e+01 -9.09219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48274e+04 -1.52686e+04 -1.25518e+05 3.16533e+04 -9.38648e+04 Temperature Pressure (bar) Constr. rmsd 3.02779e+02 -1.69062e+01 2.01030e-04 DD step 24782499 load imb.: force 17.8% Step Time Lambda 24782500 495650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07858e+03 1.23029e+04 3.43611e+01 5.81073e+01 -9.06270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53409e+04 -1.52697e+04 -1.25764e+05 3.19245e+04 -9.38392e+04 Temperature Pressure (bar) Constr. rmsd 3.05373e+02 4.30730e+01 1.94258e-04 DD step 24782999 load imb.: force 22.7% Step Time Lambda 24783000 495660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01098e+03 1.25138e+04 4.69859e+01 3.40244e+01 -9.07335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53378e+04 -1.54276e+04 -1.25893e+05 3.17582e+04 -9.41350e+04 Temperature Pressure (bar) Constr. rmsd 3.03782e+02 -4.79020e+01 2.00249e-04 DD step 24783499 load imb.: force 19.5% Step Time Lambda 24783500 495670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93787e+03 1.23404e+04 3.58596e+01 5.96755e+01 -9.11108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51826e+04 -1.53096e+04 -1.26229e+05 3.08764e+04 -9.53528e+04 Temperature Pressure (bar) Constr. rmsd 2.95348e+02 2.96445e+01 1.88875e-04 DD step 24783999 load imb.: force 17.8% Step Time Lambda 24784000 495680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02960e+03 1.21702e+04 4.25762e+01 5.69428e+01 -9.09818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48355e+04 -1.52674e+04 -1.25785e+05 3.14998e+04 -9.42857e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 -7.64048e+01 1.97069e-04 DD step 24784499 load imb.: force 18.7% Step Time Lambda 24784500 495690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91927e+03 1.23991e+04 3.24996e+01 5.71994e+01 -9.03172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50035e+04 -1.51724e+04 -1.25085e+05 3.10425e+04 -9.40426e+04 Temperature Pressure (bar) Constr. rmsd 2.96937e+02 -2.19694e+01 1.92848e-04 DD step 24784999 load imb.: force 19.2% Step Time Lambda 24785000 495700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91288e+03 1.23417e+04 2.87796e+01 5.46960e+01 -9.10930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52887e+04 -1.53226e+04 -1.26366e+05 3.17221e+04 -9.46442e+04 Temperature Pressure (bar) Constr. rmsd 3.03437e+02 7.44488e+01 1.94913e-04 DD step 24785499 load imb.: force 19.0% Step Time Lambda 24785500 495710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08975e+03 1.22180e+04 3.18757e+01 6.11520e+01 -9.14620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42554e+04 -1.52821e+04 -1.25599e+05 3.13471e+04 -9.42516e+04 Temperature Pressure (bar) Constr. rmsd 2.99851e+02 -6.92020e+01 1.85643e-04 DD step 24785999 load imb.: force 21.5% Step Time Lambda 24786000 495720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03360e+03 1.21952e+04 2.48980e+01 7.87468e+01 -9.14514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47301e+04 -1.51909e+04 -1.26040e+05 3.07707e+04 -9.52694e+04 Temperature Pressure (bar) Constr. rmsd 2.94337e+02 2.86316e+01 1.87840e-04 DD step 24786499 load imb.: force 19.6% Step Time Lambda 24786500 495730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07974e+03 1.21701e+04 5.41771e+01 6.99397e+01 -9.10746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45436e+04 -1.51922e+04 -1.25436e+05 3.16826e+04 -9.37538e+04 Temperature Pressure (bar) Constr. rmsd 3.03059e+02 5.92165e+01 2.02105e-04 DD step 24786999 load imb.: force 19.2% Step Time Lambda 24787000 495740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96789e+03 1.22445e+04 4.45933e+01 7.10235e+01 -9.05233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49209e+04 -1.53146e+04 -1.25431e+05 3.11787e+04 -9.42521e+04 Temperature Pressure (bar) Constr. rmsd 2.98239e+02 1.57604e+01 1.94989e-04 DD step 24787499 load imb.: force 19.3% Step Time Lambda 24787500 495750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06322e+03 1.24819e+04 4.23708e+01 6.90307e+01 -9.12744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50483e+04 -1.53315e+04 -1.25998e+05 3.16453e+04 -9.43525e+04 Temperature Pressure (bar) Constr. rmsd 3.02703e+02 -1.61593e+01 1.89339e-04 DD step 24787999 load imb.: force 20.2% Step Time Lambda 24788000 495760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90935e+03 1.22960e+04 4.29602e+01 5.85605e+01 -9.13907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51680e+04 -1.52484e+04 -1.26500e+05 3.11622e+04 -9.53380e+04 Temperature Pressure (bar) Constr. rmsd 2.98081e+02 -3.83440e+01 2.06368e-04 DD step 24788499 load imb.: force 20.5% Step Time Lambda 24788500 495770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05298e+03 1.21846e+04 4.07297e+01 5.32728e+01 -9.11404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.51114e+04 -1.25644e+05 3.17356e+04 -9.39080e+04 Temperature Pressure (bar) Constr. rmsd 3.03567e+02 4.25253e+01 2.05220e-04 DD step 24788999 load imb.: force 22.6% Step Time Lambda 24789000 495780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19882e+03 1.22613e+04 4.22355e+01 9.23410e+01 -9.12381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49348e+04 -1.52184e+04 -1.25797e+05 3.13104e+04 -9.44862e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 2.51023e+01 1.89991e-04 DD step 24789499 load imb.: force 22.0% Step Time Lambda 24789500 495790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93888e+03 1.21615e+04 4.58161e+01 6.70869e+01 -9.14711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43821e+04 -1.51812e+04 -1.25821e+05 3.15868e+04 -9.42344e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 1.71695e+01 1.90294e-04 DD step 24789999 load imb.: force 19.5% Step Time Lambda 24790000 495800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10655e+03 1.21701e+04 4.14440e+01 5.64907e+01 -9.12888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44124e+04 -1.52153e+04 -1.25542e+05 3.09044e+04 -9.46376e+04 Temperature Pressure (bar) Constr. rmsd 2.95615e+02 8.71188e+00 1.88558e-04 DD step 24790499 load imb.: force 22.1% Step Time Lambda 24790500 495810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89975e+03 1.22789e+04 4.94938e+01 5.66385e+01 -9.10630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47790e+04 -1.51831e+04 -1.25740e+05 3.08766e+04 -9.48637e+04 Temperature Pressure (bar) Constr. rmsd 2.95350e+02 4.84046e+00 1.92807e-04 DD step 24790999 load imb.: force 21.6% Step Time Lambda 24791000 495820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02162e+03 1.22405e+04 2.70034e+01 5.73208e+01 -9.13225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50908e+04 -1.53085e+04 -1.26375e+05 3.10152e+04 -9.53600e+04 Temperature Pressure (bar) Constr. rmsd 2.96676e+02 -1.68110e+01 1.94520e-04 DD step 24791499 load imb.: force 18.1% Step Time Lambda 24791500 495830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04640e+03 1.22531e+04 4.02006e+01 6.22009e+01 -9.07272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53169e+04 -1.52773e+04 -1.25920e+05 3.14925e+04 -9.44270e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 8.99347e+01 1.93158e-04 DD step 24791999 load imb.: force 19.5% Step Time Lambda 24792000 495840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91825e+03 1.22497e+04 2.57844e+01 5.60760e+01 -9.08518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49805e+04 -1.52859e+04 -1.25868e+05 3.18899e+04 -9.39785e+04 Temperature Pressure (bar) Constr. rmsd 3.05042e+02 3.15911e+01 1.97181e-04 DD step 24792499 load imb.: force 22.3% Step Time Lambda 24792500 495850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03282e+03 1.21985e+04 3.74716e+01 3.73371e+01 -9.11397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50254e+04 -1.52993e+04 -1.26158e+05 3.11647e+04 -9.49936e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 -1.73305e+00 1.87014e-04 DD step 24792999 load imb.: force 20.6% Step Time Lambda 24793000 495860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15756e+03 1.24100e+04 4.13093e+01 4.23370e+01 -9.10035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47436e+04 -1.54103e+04 -1.25506e+05 3.10436e+04 -9.44627e+04 Temperature Pressure (bar) Constr. rmsd 2.96947e+02 -1.46505e+01 1.79895e-04 DD step 24793499 load imb.: force 21.9% Step Time Lambda 24793500 495870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00883e+03 1.21025e+04 4.84419e+01 5.95280e+01 -9.08585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45435e+04 -1.52160e+04 -1.25399e+05 3.17070e+04 -9.36917e+04 Temperature Pressure (bar) Constr. rmsd 3.03293e+02 2.72844e+01 2.06333e-04 DD step 24793999 load imb.: force 20.6% Step Time Lambda 24794000 495880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06855e+03 1.23200e+04 3.76431e+01 8.98733e+01 -9.14218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47372e+04 -1.53158e+04 -1.25959e+05 3.13148e+04 -9.46440e+04 Temperature Pressure (bar) Constr. rmsd 2.99541e+02 -6.67723e+01 1.98373e-04 DD step 24794499 load imb.: force 20.8% Step Time Lambda 24794500 495890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10540e+03 1.23215e+04 3.88014e+01 5.57670e+01 -9.12155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49350e+04 -1.52890e+04 -1.25918e+05 3.12023e+04 -9.47156e+04 Temperature Pressure (bar) Constr. rmsd 2.98465e+02 -1.60820e+01 1.99763e-04 DD step 24794999 load imb.: force 17.7% Step Time Lambda 24795000 495900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23937e+03 1.24864e+04 2.79955e+01 4.55782e+01 -9.10873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50794e+04 -1.54730e+04 -1.25840e+05 3.13183e+04 -9.45220e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 -6.87315e+01 2.01080e-04 DD step 24795499 load imb.: force 19.6% Step Time Lambda 24795500 495910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08823e+03 1.23646e+04 3.37195e+01 4.62674e+01 -9.11183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44764e+04 -1.52018e+04 -1.25264e+05 3.10900e+04 -9.41737e+04 Temperature Pressure (bar) Constr. rmsd 2.97391e+02 -4.17764e+01 2.06888e-04 DD step 24795999 load imb.: force 21.5% Step Time Lambda 24796000 495920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93645e+03 1.23470e+04 3.66011e+01 6.05933e+01 -9.12109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49384e+04 -1.52578e+04 -1.26026e+05 3.12629e+04 -9.47636e+04 Temperature Pressure (bar) Constr. rmsd 2.99044e+02 -3.65816e+00 1.99633e-04 DD step 24796499 load imb.: force 22.0% Step Time Lambda 24796500 495930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19160e+03 1.22595e+04 3.23808e+01 5.44723e+01 -9.09565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45002e+04 -1.53852e+04 -1.25304e+05 3.09962e+04 -9.43078e+04 Temperature Pressure (bar) Constr. rmsd 2.96494e+02 7.58070e+01 1.95401e-04 DD step 24796999 load imb.: force 18.0% Step Time Lambda 24797000 495940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10767e+03 1.23100e+04 2.86769e+01 4.86178e+01 -9.07286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50703e+04 -1.52066e+04 -1.25510e+05 3.17234e+04 -9.37870e+04 Temperature Pressure (bar) Constr. rmsd 3.03450e+02 -8.32424e-02 1.99051e-04 DD step 24797499 load imb.: force 21.2% Step Time Lambda 24797500 495950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20358e+03 1.20893e+04 2.29851e+01 4.73149e+01 -9.11516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46914e+04 -1.52920e+04 -1.25772e+05 3.13065e+04 -9.44653e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 -4.25470e+01 1.93189e-04 DD step 24797999 load imb.: force 18.4% Step Time Lambda 24798000 495960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32656e+03 1.23431e+04 3.16649e+01 4.99528e+01 -9.10445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49308e+04 -1.54550e+04 -1.25679e+05 3.08979e+04 -9.47812e+04 Temperature Pressure (bar) Constr. rmsd 2.95553e+02 2.61296e+01 1.98545e-04 DD step 24798499 load imb.: force 17.8% Step Time Lambda 24798500 495970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07284e+03 1.21821e+04 6.15505e+01 6.73438e+01 -9.08405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43269e+04 -1.51481e+04 -1.24932e+05 3.10154e+04 -9.39163e+04 Temperature Pressure (bar) Constr. rmsd 2.96677e+02 2.58250e+01 1.99287e-04 DD step 24798999 load imb.: force 20.5% Step Time Lambda 24799000 495980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01519e+03 1.22151e+04 5.60821e+01 6.31395e+01 -9.11456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53967e+04 -1.51855e+04 -1.26378e+05 3.15218e+04 -9.48565e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 -5.24019e+00 2.01290e-04 DD step 24799499 load imb.: force 17.0% Step Time Lambda 24799500 495990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09816e+03 1.24673e+04 2.95498e+01 5.49962e+01 -9.15547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57271e+04 -1.53999e+04 -1.27032e+05 3.15242e+04 -9.55075e+04 Temperature Pressure (bar) Constr. rmsd 3.01544e+02 -4.05569e+01 2.03141e-04 Writing checkpoint, step 24799695 at Fri Nov 28 05:17:35 2014 DD step 24799999 load imb.: force 23.9% Step Time Lambda 24800000 496000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05005e+03 1.22859e+04 4.22698e+01 8.45682e+01 -9.12412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45535e+04 -1.53131e+04 -1.25645e+05 3.12521e+04 -9.43929e+04 Temperature Pressure (bar) Constr. rmsd 2.98941e+02 -9.20841e+01 1.87867e-04 DD step 24800499 load imb.: force 16.6% Step Time Lambda 24800500 496010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07039e+03 1.22950e+04 2.95832e+01 6.76739e+01 -9.08770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49308e+04 -1.52101e+04 -1.25555e+05 3.15070e+04 -9.40482e+04 Temperature Pressure (bar) Constr. rmsd 3.01380e+02 -1.66955e+01 1.96125e-04 DD step 24800999 load imb.: force 18.1% Step Time Lambda 24801000 496020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08420e+03 1.22055e+04 1.69654e+01 6.11927e+01 -9.13844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48075e+04 -1.51113e+04 -1.25935e+05 3.11484e+04 -9.47869e+04 Temperature Pressure (bar) Constr. rmsd 2.97950e+02 2.17666e+01 1.85975e-04 DD step 24801499 load imb.: force 17.8% Step Time Lambda 24801500 496030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72267e+03 1.23396e+04 3.53565e+01 5.46114e+01 -9.16023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48018e+04 -1.50453e+04 -1.26297e+05 3.13761e+04 -9.49210e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 -7.02814e+01 1.94180e-04 DD step 24801999 load imb.: force 16.5% Step Time Lambda 24802000 496040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06145e+03 1.21425e+04 2.31670e+01 3.66684e+01 -9.09392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43707e+04 -1.51537e+04 -1.25200e+05 3.15733e+04 -9.36264e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 2.46278e+01 1.95369e-04 DD step 24802499 load imb.: force 23.0% Step Time Lambda 24802500 496050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99544e+03 1.22767e+04 3.49511e+01 4.89507e+01 -9.12529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52455e+04 -1.51884e+04 -1.26331e+05 3.13657e+04 -9.49650e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 9.72648e+01 1.89288e-04 DD step 24802999 load imb.: force 19.7% Step Time Lambda 24803000 496060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06737e+03 1.22899e+04 4.02386e+01 4.57479e+01 -9.09556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48288e+04 -1.52306e+04 -1.25572e+05 3.11954e+04 -9.43763e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 -1.83771e+01 1.98092e-04 DD step 24803499 load imb.: force 19.9% Step Time Lambda 24803500 496070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25978e+03 1.22419e+04 4.39152e+01 6.76150e+01 -9.09825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46039e+04 -1.53376e+04 -1.25311e+05 3.14241e+04 -9.38866e+04 Temperature Pressure (bar) Constr. rmsd 3.00587e+02 4.19569e+01 1.90161e-04 DD step 24803999 load imb.: force 19.2% Step Time Lambda 24804000 496080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93636e+03 1.22759e+04 4.51738e+01 7.41257e+01 -9.11528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45825e+04 -1.52381e+04 -1.25642e+05 3.14433e+04 -9.41987e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 -3.91337e+01 1.95309e-04 DD step 24804499 load imb.: force 17.4% Step Time Lambda 24804500 496090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10114e+03 1.23615e+04 3.11199e+01 5.57065e+01 -9.11236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49871e+04 -1.52613e+04 -1.25823e+05 3.08846e+04 -9.49381e+04 Temperature Pressure (bar) Constr. rmsd 2.95426e+02 4.49955e+01 1.90498e-04 DD step 24804999 load imb.: force 18.0% Step Time Lambda 24805000 496100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06012e+03 1.24393e+04 3.96193e+01 5.67633e+01 -9.09273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54400e+04 -1.54650e+04 -1.26237e+05 3.13460e+04 -9.48906e+04 Temperature Pressure (bar) Constr. rmsd 2.99840e+02 -6.45488e+01 1.90684e-04 DD step 24805499 load imb.: force 18.6% Step Time Lambda 24805500 496110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89462e+03 1.22746e+04 3.76929e+01 6.76200e+01 -9.09917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49746e+04 -1.52884e+04 -1.25980e+05 3.12402e+04 -9.47400e+04 Temperature Pressure (bar) Constr. rmsd 2.98828e+02 -1.03789e+02 1.96087e-04 DD step 24805999 load imb.: force 18.7% Step Time Lambda 24806000 496120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06396e+03 1.22981e+04 4.21018e+01 6.52114e+01 -9.14089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48724e+04 -1.53644e+04 -1.26176e+05 3.12699e+04 -9.49065e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 -6.45714e+01 2.00231e-04 DD step 24806499 load imb.: force 22.0% Step Time Lambda 24806500 496130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14255e+03 1.21438e+04 3.69702e+01 6.46049e+01 -9.15843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48225e+04 -1.54286e+04 -1.26447e+05 3.14417e+04 -9.50057e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 -3.39030e+01 2.00695e-04 DD step 24806999 load imb.: force 19.1% Step Time Lambda 24807000 496140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96017e+03 1.23866e+04 4.09621e+01 4.32469e+01 -9.13394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53868e+04 -1.53004e+04 -1.26596e+05 3.13140e+04 -9.52816e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 -6.01524e+01 1.98894e-04 DD step 24807499 load imb.: force 23.0% Step Time Lambda 24807500 496150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00751e+03 1.24146e+04 2.32064e+01 6.39201e+01 -9.15994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48311e+04 -1.54254e+04 -1.26347e+05 3.13213e+04 -9.50253e+04 Temperature Pressure (bar) Constr. rmsd 2.99604e+02 4.50060e+01 1.92758e-04 DD step 24807999 load imb.: force 22.7% Step Time Lambda 24808000 496160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98685e+03 1.22853e+04 2.87394e+01 8.24647e+01 -9.18632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46941e+04 -1.53741e+04 -1.26548e+05 3.16501e+04 -9.48980e+04 Temperature Pressure (bar) Constr. rmsd 3.02749e+02 -1.01975e+02 2.04854e-04 DD step 24808499 load imb.: force 20.1% Step Time Lambda 24808500 496170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08566e+03 1.22343e+04 3.13033e+01 5.73267e+01 -9.10416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49639e+04 -1.53195e+04 -1.25916e+05 3.09464e+04 -9.49701e+04 Temperature Pressure (bar) Constr. rmsd 2.96017e+02 -4.62374e+01 1.93412e-04 DD step 24808999 load imb.: force 19.5% Step Time Lambda 24809000 496180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25839e+03 1.24302e+04 4.01353e+01 6.21607e+01 -9.09328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55615e+04 -1.54340e+04 -1.26137e+05 3.17102e+04 -9.44272e+04 Temperature Pressure (bar) Constr. rmsd 3.03324e+02 2.60669e+01 2.09287e-04 DD step 24809499 load imb.: force 22.6% Step Time Lambda 24809500 496190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14888e+03 1.23155e+04 2.82220e+01 6.71362e+01 -9.12340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53588e+04 -1.53977e+04 -1.26431e+05 3.19044e+04 -9.45263e+04 Temperature Pressure (bar) Constr. rmsd 3.05181e+02 -2.96640e+01 1.98974e-04 DD step 24809999 load imb.: force 21.2% Step Time Lambda 24810000 496200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14713e+03 1.21319e+04 2.62743e+01 6.36097e+01 -9.10349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41551e+04 -1.51735e+04 -1.24995e+05 3.12635e+04 -9.37310e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 6.88586e+01 1.96993e-04 DD step 24810499 load imb.: force 19.4% Step Time Lambda 24810500 496210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13029e+03 1.23346e+04 3.62460e+01 5.33149e+01 -9.17206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49337e+04 -1.53289e+04 -1.26429e+05 3.14967e+04 -9.49320e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 1.38524e+01 2.03754e-04 DD step 24810999 load imb.: force 18.0% Step Time Lambda 24811000 496220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79195e+03 1.22230e+04 2.01153e+01 7.94352e+01 -9.10299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42442e+04 -1.51158e+04 -1.25275e+05 3.12090e+04 -9.40664e+04 Temperature Pressure (bar) Constr. rmsd 2.98529e+02 -3.71602e+00 1.98438e-04 DD step 24811499 load imb.: force 24.2% Step Time Lambda 24811500 496230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83057e+03 1.22769e+04 3.67412e+01 4.67370e+01 -9.12545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43268e+04 -1.53261e+04 -1.25716e+05 3.12419e+04 -9.44746e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 1.93235e+01 1.98078e-04 DD step 24811999 load imb.: force 19.8% Step Time Lambda 24812000 496240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03501e+03 1.23507e+04 3.13312e+01 4.69629e+01 -9.09020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52536e+04 -1.53599e+04 -1.26051e+05 3.17846e+04 -9.42668e+04 Temperature Pressure (bar) Constr. rmsd 3.04035e+02 6.57515e+00 1.95061e-04 DD step 24812499 load imb.: force 18.6% Step Time Lambda 24812500 496250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94747e+03 1.20784e+04 3.05963e+01 5.30500e+01 -9.13241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43472e+04 -1.50653e+04 -1.25627e+05 3.15565e+04 -9.40706e+04 Temperature Pressure (bar) Constr. rmsd 3.01853e+02 -5.03006e+01 1.92325e-04 DD step 24812999 load imb.: force 22.8% Step Time Lambda 24813000 496260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93617e+03 1.20798e+04 4.45994e+01 7.82814e+01 -9.12249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42346e+04 -1.50207e+04 -1.25341e+05 3.16665e+04 -9.36749e+04 Temperature Pressure (bar) Constr. rmsd 3.02906e+02 5.20451e+01 1.88687e-04 DD step 24813499 load imb.: force 18.6% Step Time Lambda 24813500 496270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13202e+03 1.22785e+04 3.03407e+01 5.62035e+01 -9.10854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44765e+04 -1.52771e+04 -1.25342e+05 3.13618e+04 -9.39802e+04 Temperature Pressure (bar) Constr. rmsd 2.99991e+02 6.25975e+01 1.94149e-04 DD step 24813999 load imb.: force 18.1% Step Time Lambda 24814000 496280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88317e+03 1.24417e+04 2.50480e+01 5.12519e+01 -9.08165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53469e+04 -1.52153e+04 -1.25977e+05 3.13802e+04 -9.45973e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 -6.02717e+00 1.90982e-04 DD step 24814499 load imb.: force 21.2% Step Time Lambda 24814500 496290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16167e+03 1.21558e+04 5.04012e+01 6.47408e+01 -9.11365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52442e+04 -1.52402e+04 -1.26188e+05 3.15756e+04 -9.46127e+04 Temperature Pressure (bar) Constr. rmsd 3.02036e+02 8.18626e+00 2.04532e-04 DD step 24814999 load imb.: force 16.8% Step Time Lambda 24815000 496300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12573e+03 1.22602e+04 3.53476e+01 4.28496e+01 -9.11810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47643e+04 -1.51651e+04 -1.25646e+05 3.09340e+04 -9.47122e+04 Temperature Pressure (bar) Constr. rmsd 2.95898e+02 7.81335e+01 1.83364e-04 DD step 24815499 load imb.: force 16.4% Step Time Lambda 24815500 496310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08791e+03 1.22908e+04 3.15849e+01 7.37593e+01 -9.15812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49612e+04 -1.53351e+04 -1.26393e+05 3.14012e+04 -9.49921e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 1.26553e+01 2.06412e-04 DD step 24815999 load imb.: force 17.7% Step Time Lambda 24816000 496320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99134e+03 1.23820e+04 2.12665e+01 6.50619e+01 -9.12026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47030e+04 -1.54463e+04 -1.25892e+05 3.18398e+04 -9.40524e+04 Temperature Pressure (bar) Constr. rmsd 3.04563e+02 -7.84136e+00 2.15054e-04 DD step 24816499 load imb.: force 20.4% Step Time Lambda 24816500 496330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03060e+03 1.24128e+04 3.11858e+01 7.22917e+01 -9.16548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50529e+04 -1.52469e+04 -1.26408e+05 3.16190e+04 -9.47887e+04 Temperature Pressure (bar) Constr. rmsd 3.02451e+02 -4.70910e+01 2.09622e-04 DD step 24816999 load imb.: force 21.2% Step Time Lambda 24817000 496340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03960e+03 1.19956e+04 2.59497e+01 6.19627e+01 -9.08157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46228e+04 -1.51886e+04 -1.25504e+05 3.13428e+04 -9.41611e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -3.56817e+01 1.96026e-04 DD step 24817499 load imb.: force 18.9% Step Time Lambda 24817500 496350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88939e+03 1.23283e+04 3.72420e+01 5.46362e+01 -9.08048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44665e+04 -1.52109e+04 -1.25173e+05 3.15465e+04 -9.36262e+04 Temperature Pressure (bar) Constr. rmsd 3.01757e+02 -2.13506e+01 1.91224e-04 DD step 24817999 load imb.: force 21.3% Step Time Lambda 24818000 496360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14957e+03 1.22628e+04 2.74621e+01 6.81780e+01 -9.15237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47329e+04 -1.53386e+04 -1.26087e+05 3.08254e+04 -9.52618e+04 Temperature Pressure (bar) Constr. rmsd 2.94860e+02 -3.24089e+01 2.05565e-04 DD step 24818499 load imb.: force 18.8% Step Time Lambda 24818500 496370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97238e+03 1.23998e+04 3.51300e+01 4.91838e+01 -9.16920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47355e+04 -1.51999e+04 -1.26171e+05 3.12554e+04 -9.49154e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 6.38817e+01 1.96085e-04 DD step 24818999 load imb.: force 17.6% Step Time Lambda 24819000 496380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03147e+03 1.22378e+04 2.98865e+01 4.41182e+01 -9.14679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52615e+04 -1.53915e+04 -1.26778e+05 3.16938e+04 -9.50837e+04 Temperature Pressure (bar) Constr. rmsd 3.03167e+02 2.27016e+01 1.95496e-04 DD step 24819499 load imb.: force 21.4% Step Time Lambda 24819500 496390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01058e+03 1.22676e+04 3.00245e+01 5.64427e+01 -9.14204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48484e+04 -1.52642e+04 -1.26168e+05 3.09445e+04 -9.52240e+04 Temperature Pressure (bar) Constr. rmsd 2.96000e+02 -1.04385e+02 1.94308e-04 DD step 24819999 load imb.: force 17.5% Step Time Lambda 24820000 496400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04533e+03 1.24564e+04 3.52314e+01 5.17068e+01 -9.07358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51255e+04 -1.54147e+04 -1.25687e+05 3.14034e+04 -9.42839e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 1.02296e+01 1.95002e-04 DD step 24820499 load imb.: force 18.3% Step Time Lambda 24820500 496410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22344e+03 1.23831e+04 3.17507e+01 6.33019e+01 -9.08450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50930e+04 -1.55205e+04 -1.25757e+05 3.05924e+04 -9.51645e+04 Temperature Pressure (bar) Constr. rmsd 2.92631e+02 5.33968e+01 1.87275e-04 DD step 24820999 load imb.: force 20.2% Step Time Lambda 24821000 496420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04439e+03 1.22359e+04 3.19758e+01 6.10169e+01 -9.05802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42805e+04 -1.52504e+04 -1.24738e+05 3.16933e+04 -9.30444e+04 Temperature Pressure (bar) Constr. rmsd 3.03162e+02 -3.74281e+01 2.04479e-04 DD step 24821499 load imb.: force 20.0% Step Time Lambda 24821500 496430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20484e+03 1.20781e+04 1.16538e+01 6.18057e+01 -9.06424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45255e+04 -1.51212e+04 -1.24933e+05 3.13683e+04 -9.35644e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 2.22148e+01 1.95188e-04 DD step 24821999 load imb.: force 20.3% Step Time Lambda 24822000 496440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13302e+03 1.23534e+04 2.21206e+01 7.77308e+01 -9.07659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49315e+04 -1.52713e+04 -1.25382e+05 3.10140e+04 -9.43684e+04 Temperature Pressure (bar) Constr. rmsd 2.96664e+02 7.17397e+01 1.85717e-04 DD step 24822499 load imb.: force 18.9% Step Time Lambda 24822500 496450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18490e+03 1.21022e+04 2.11401e+01 5.23646e+01 -9.13128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38581e+04 -1.51363e+04 -1.24947e+05 3.10712e+04 -9.38754e+04 Temperature Pressure (bar) Constr. rmsd 2.97211e+02 -3.34428e+00 1.85289e-04 DD step 24822999 load imb.: force 17.3% Step Time Lambda 24823000 496460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27403e+03 1.22001e+04 2.12607e+01 4.44112e+01 -9.10052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46594e+04 -1.53212e+04 -1.25446e+05 3.09419e+04 -9.45040e+04 Temperature Pressure (bar) Constr. rmsd 2.95975e+02 -3.71099e+00 1.88356e-04 DD step 24823499 load imb.: force 22.1% Step Time Lambda 24823500 496470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03534e+03 1.22458e+04 2.53991e+01 4.90667e+01 -9.08078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50553e+04 -1.52843e+04 -1.25792e+05 3.16445e+04 -9.41474e+04 Temperature Pressure (bar) Constr. rmsd 3.02695e+02 3.70821e+01 2.03003e-04 DD step 24823999 load imb.: force 19.1% Step Time Lambda 24824000 496480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99349e+03 1.22572e+04 3.68621e+01 7.04713e+01 -9.14366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42497e+04 -1.52674e+04 -1.25596e+05 3.18731e+04 -9.37226e+04 Temperature Pressure (bar) Constr. rmsd 3.04882e+02 1.28796e+02 2.02076e-04 DD step 24824499 load imb.: force 19.5% Step Time Lambda 24824500 496490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03350e+03 1.21938e+04 2.43161e+01 5.93669e+01 -9.13177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51729e+04 -1.51951e+04 -1.26375e+05 3.11037e+04 -9.52710e+04 Temperature Pressure (bar) Constr. rmsd 2.97522e+02 1.05301e+02 1.90619e-04 DD step 24824999 load imb.: force 18.0% Step Time Lambda 24825000 496500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96214e+03 1.23191e+04 3.26611e+01 7.65598e+01 -9.07665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47524e+04 -1.53177e+04 -1.25446e+05 3.11297e+04 -9.43165e+04 Temperature Pressure (bar) Constr. rmsd 2.97770e+02 1.15381e+00 2.05193e-04 DD step 24825499 load imb.: force 20.4% Step Time Lambda 24825500 496510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08006e+03 1.22952e+04 4.21851e+01 6.80290e+01 -9.10235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44566e+04 -1.53591e+04 -1.25354e+05 3.17345e+04 -9.36192e+04 Temperature Pressure (bar) Constr. rmsd 3.03556e+02 -5.48753e+01 1.98991e-04 DD step 24825999 load imb.: force 17.8% Step Time Lambda 24826000 496520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07741e+03 1.20031e+04 3.78793e+01 6.07943e+01 -9.08656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39584e+04 -1.51801e+04 -1.24825e+05 3.12427e+04 -9.35823e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 -5.82071e+01 1.98483e-04 DD step 24826499 load imb.: force 19.6% Step Time Lambda 24826500 496530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07555e+03 1.22757e+04 1.60623e+01 7.96342e+01 -9.10768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46063e+04 -1.52739e+04 -1.25510e+05 3.16024e+04 -9.39076e+04 Temperature Pressure (bar) Constr. rmsd 3.02293e+02 3.93653e+01 2.03368e-04 DD step 24826999 load imb.: force 19.5% Step Time Lambda 24827000 496540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06416e+03 1.22996e+04 3.94855e+01 3.99556e+01 -9.16213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49492e+04 -1.53446e+04 -1.26472e+05 3.07703e+04 -9.57015e+04 Temperature Pressure (bar) Constr. rmsd 2.94333e+02 -1.30891e+01 1.88134e-04 DD step 24827499 load imb.: force 19.5% Step Time Lambda 24827500 496550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26038e+03 1.21798e+04 4.64149e+01 7.86598e+01 -9.13432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42504e+04 -1.53628e+04 -1.25391e+05 3.11020e+04 -9.42892e+04 Temperature Pressure (bar) Constr. rmsd 2.97506e+02 2.42242e+01 2.04301e-04 DD step 24827999 load imb.: force 19.3% Step Time Lambda 24828000 496560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20351e+03 1.22920e+04 3.48473e+01 6.23357e+01 -9.12761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47683e+04 -1.53062e+04 -1.25758e+05 3.13684e+04 -9.43896e+04 Temperature Pressure (bar) Constr. rmsd 3.00054e+02 -6.24549e+01 2.00590e-04 DD step 24828499 load imb.: force 18.0% Step Time Lambda 24828500 496570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92941e+03 1.21318e+04 3.60744e+01 6.73171e+01 -9.12297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44706e+04 -1.51611e+04 -1.25697e+05 3.17797e+04 -9.39170e+04 Temperature Pressure (bar) Constr. rmsd 3.03988e+02 2.07684e+01 1.89243e-04 DD step 24828999 load imb.: force 17.8% Step Time Lambda 24829000 496580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47983e+03 1.22282e+04 5.01666e+01 7.63572e+01 -9.15766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51171e+04 -1.53644e+04 -1.26224e+05 3.15160e+04 -9.47076e+04 Temperature Pressure (bar) Constr. rmsd 3.01466e+02 1.17973e+01 1.87853e-04 DD step 24829499 load imb.: force 20.1% Step Time Lambda 24829500 496590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95464e+03 1.22664e+04 3.73655e+01 6.79492e+01 -9.08951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47441e+04 -1.52139e+04 -1.25527e+05 3.15330e+04 -9.39937e+04 Temperature Pressure (bar) Constr. rmsd 3.01629e+02 6.07015e+01 2.01622e-04 DD step 24829999 load imb.: force 18.0% Step Time Lambda 24830000 496600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03535e+03 1.23016e+04 3.17950e+01 4.84026e+01 -9.09994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49425e+04 -1.51749e+04 -1.25700e+05 3.11827e+04 -9.45170e+04 Temperature Pressure (bar) Constr. rmsd 2.98277e+02 9.53061e+00 1.92368e-04 DD step 24830499 load imb.: force 17.4% Step Time Lambda 24830500 496610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03334e+03 1.22880e+04 3.59916e+01 5.93521e+01 -9.15311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49804e+04 -1.52561e+04 -1.26351e+05 3.16436e+04 -9.47072e+04 Temperature Pressure (bar) Constr. rmsd 3.02686e+02 4.43444e+01 2.03451e-04 DD step 24830999 load imb.: force 19.3% Step Time Lambda 24831000 496620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14702e+03 1.24095e+04 3.55665e+01 8.69247e+01 -9.10724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43978e+04 -1.52371e+04 -1.25028e+05 3.13849e+04 -9.36433e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 3.96464e+01 2.01151e-04 DD step 24831499 load imb.: force 19.8% Step Time Lambda 24831500 496630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01260e+03 1.22059e+04 3.81112e+01 6.17553e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46866e+04 -1.52145e+04 -1.25867e+05 3.13766e+04 -9.44905e+04 Temperature Pressure (bar) Constr. rmsd 3.00132e+02 2.99355e+01 1.92394e-04 DD step 24831999 load imb.: force 18.7% Step Time Lambda 24832000 496640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10336e+03 1.24941e+04 4.08178e+01 9.05559e+01 -9.08835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49016e+04 -1.53922e+04 -1.25448e+05 3.14205e+04 -9.40280e+04 Temperature Pressure (bar) Constr. rmsd 3.00552e+02 -2.39608e+01 2.11260e-04 DD step 24832499 load imb.: force 20.9% Step Time Lambda 24832500 496650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16248e+03 1.25341e+04 2.56654e+01 7.22030e+01 -9.12879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55028e+04 -1.54868e+04 -1.26483e+05 3.14265e+04 -9.50566e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 3.33630e+01 2.01123e-04 DD step 24832999 load imb.: force 23.6% Step Time Lambda 24833000 496660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15527e+03 1.21263e+04 2.59109e+01 9.52392e+01 -9.20773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44067e+04 -1.51670e+04 -1.26248e+05 3.12843e+04 -9.49639e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 5.93356e+00 1.90746e-04 DD step 24833499 load imb.: force 19.2% Step Time Lambda 24833500 496670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04945e+03 1.21872e+04 2.82366e+01 6.55511e+01 -9.14904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42048e+04 -1.52596e+04 -1.25624e+05 3.13035e+04 -9.43209e+04 Temperature Pressure (bar) Constr. rmsd 2.99433e+02 -1.95040e+01 1.89434e-04 DD step 24833999 load imb.: force 22.6% Step Time Lambda 24834000 496680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09472e+03 1.22569e+04 2.57730e+01 8.55757e+01 -9.08035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48303e+04 -1.52771e+04 -1.25448e+05 3.11482e+04 -9.42997e+04 Temperature Pressure (bar) Constr. rmsd 2.97948e+02 -4.63564e+01 1.98326e-04 DD step 24834499 load imb.: force 20.3% Step Time Lambda 24834500 496690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23801e+03 1.22464e+04 3.57580e+01 6.27077e+01 -9.11957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44943e+04 -1.53296e+04 -1.25437e+05 3.12596e+04 -9.41770e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 -7.23526e+01 2.04652e-04 DD step 24834999 load imb.: force 21.8% Step Time Lambda 24835000 496700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04648e+03 1.22409e+04 2.37180e+01 8.00499e+01 -9.11557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46621e+04 -1.52309e+04 -1.25658e+05 3.13522e+04 -9.43053e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 4.77524e+01 1.99602e-04 DD step 24835499 load imb.: force 21.2% Step Time Lambda 24835500 496710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96734e+03 1.21939e+04 2.55379e+01 6.80292e+01 -9.14201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52031e+04 -1.51502e+04 -1.26519e+05 3.13297e+04 -9.51890e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 3.93537e+00 1.92431e-04 DD step 24835999 load imb.: force 19.2% Step Time Lambda 24836000 496720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27803e+03 1.22106e+04 3.28045e+01 6.29127e+01 -9.07177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43335e+04 -1.52416e+04 -1.24709e+05 3.13724e+04 -9.33362e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 -9.56584e+01 2.05137e-04 DD step 24836499 load imb.: force 21.9% Step Time Lambda 24836500 496730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15204e+03 1.22301e+04 2.52562e+01 6.76585e+01 -9.12920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50963e+04 -1.53184e+04 -1.26232e+05 3.15450e+04 -9.46867e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 4.86598e+01 1.96935e-04 DD step 24836999 load imb.: force 19.4% Step Time Lambda 24837000 496740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07071e+03 1.24928e+04 2.87240e+01 6.58742e+01 -9.07768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52801e+04 -1.55055e+04 -1.25904e+05 3.15666e+04 -9.43378e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -8.32522e+01 2.10407e-04 DD step 24837499 load imb.: force 19.7% Step Time Lambda 24837500 496750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91292e+03 1.21152e+04 4.24654e+01 6.85818e+01 -9.09361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47130e+04 -1.51846e+04 -1.25695e+05 3.15145e+04 -9.41800e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 4.99368e+01 2.01721e-04 DD step 24837999 load imb.: force 18.1% Step Time Lambda 24838000 496760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03577e+03 1.20961e+04 3.22519e+01 6.16406e+01 -9.04008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43830e+04 -1.52270e+04 -1.24785e+05 3.18061e+04 -9.29789e+04 Temperature Pressure (bar) Constr. rmsd 3.04241e+02 7.66395e+00 1.99843e-04 DD step 24838499 load imb.: force 19.1% Step Time Lambda 24838500 496770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04221e+03 1.22982e+04 2.44834e+01 8.93013e+01 -9.09670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48093e+04 -1.52499e+04 -1.25572e+05 3.15759e+04 -9.39961e+04 Temperature Pressure (bar) Constr. rmsd 3.02039e+02 -6.09651e+01 1.97524e-04 DD step 24838999 load imb.: force 18.2% Step Time Lambda 24839000 496780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02368e+03 1.21410e+04 1.90624e+01 6.04416e+01 -9.11057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36634e+04 -1.51024e+04 -1.24627e+05 3.12950e+04 -9.33324e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 -5.77449e+01 1.96162e-04 DD step 24839499 load imb.: force 18.1% Step Time Lambda 24839500 496790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15346e+03 1.22976e+04 3.27841e+01 5.17003e+01 -9.09176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48408e+04 -1.54023e+04 -1.25625e+05 3.18621e+04 -9.37630e+04 Temperature Pressure (bar) Constr. rmsd 3.04777e+02 3.82637e+01 2.09192e-04 DD step 24839999 load imb.: force 19.7% Step Time Lambda 24840000 496800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06361e+03 1.22573e+04 3.12547e+01 6.44473e+01 -9.13280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54310e+04 -1.53031e+04 -1.26646e+05 3.12331e+04 -9.54125e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 -1.55737e+01 2.09071e-04 DD step 24840499 load imb.: force 21.2% Step Time Lambda 24840500 496810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17018e+03 1.23953e+04 2.71989e+01 6.53694e+01 -9.04939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53366e+04 -1.52939e+04 -1.25466e+05 3.12581e+04 -9.42082e+04 Temperature Pressure (bar) Constr. rmsd 2.98999e+02 1.26560e+01 1.90545e-04 DD step 24840999 load imb.: force 19.1% Step Time Lambda 24841000 496820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14993e+03 1.21801e+04 3.01456e+01 6.93121e+01 -9.14834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44871e+04 -1.51906e+04 -1.25732e+05 3.14360e+04 -9.42956e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 -9.29318e+01 2.02341e-04 DD step 24841499 load imb.: force 19.7% Step Time Lambda 24841500 496830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27950e+03 1.23908e+04 3.06845e+01 7.11737e+01 -9.13715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43336e+04 -1.53296e+04 -1.25263e+05 3.14539e+04 -9.38087e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 -3.42178e+01 1.97740e-04 DD step 24841999 load imb.: force 24.7% Step Time Lambda 24842000 496840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05315e+03 1.23133e+04 2.82099e+01 5.48202e+01 -9.11755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45357e+04 -1.53581e+04 -1.25620e+05 3.07917e+04 -9.48282e+04 Temperature Pressure (bar) Constr. rmsd 2.94537e+02 -1.62377e+02 1.86773e-04 DD step 24842499 load imb.: force 24.8% Step Time Lambda 24842500 496850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15671e+03 1.23287e+04 2.85412e+01 6.51839e+01 -9.10616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56174e+04 -1.54800e+04 -1.26580e+05 3.16704e+04 -9.49094e+04 Temperature Pressure (bar) Constr. rmsd 3.02943e+02 8.88123e+01 1.90566e-04 DD step 24842999 load imb.: force 17.2% Step Time Lambda 24843000 496860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23432e+03 1.23080e+04 2.69345e+01 4.99791e+01 -9.08514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50182e+04 -1.53779e+04 -1.25628e+05 3.17419e+04 -9.38863e+04 Temperature Pressure (bar) Constr. rmsd 3.03627e+02 6.28891e+01 2.03924e-04 DD step 24843499 load imb.: force 16.2% Step Time Lambda 24843500 496870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04729e+03 1.22406e+04 3.23194e+01 4.87292e+01 -9.08860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45978e+04 -1.52640e+04 -1.25379e+05 3.14071e+04 -9.39717e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 1.04873e+02 1.92323e-04 DD step 24843999 load imb.: force 23.6% Step Time Lambda 24844000 496880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96589e+03 1.22698e+04 1.83771e+01 5.95421e+01 -9.07964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51588e+04 -1.52747e+04 -1.25916e+05 3.13482e+04 -9.45682e+04 Temperature Pressure (bar) Constr. rmsd 2.99861e+02 -3.09394e+01 2.11373e-04 DD step 24844499 load imb.: force 20.6% Step Time Lambda 24844500 496890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16156e+03 1.23104e+04 3.07587e+01 6.25726e+01 -9.10964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53602e+04 -1.54615e+04 -1.26353e+05 3.11949e+04 -9.51579e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 -4.90091e+01 1.85660e-04 DD step 24844999 load imb.: force 19.8% Step Time Lambda 24845000 496900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05903e+03 1.23750e+04 2.45610e+01 7.40044e+01 -9.11037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53113e+04 -1.52882e+04 -1.26171e+05 3.11546e+04 -9.50159e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 1.59342e+01 2.04092e-04 DD step 24845499 load imb.: force 16.9% Step Time Lambda 24845500 496910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07646e+03 1.23239e+04 2.33575e+01 5.67718e+01 -9.15054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45607e+04 -1.52338e+04 -1.25819e+05 3.14486e+04 -9.43708e+04 Temperature Pressure (bar) Constr. rmsd 3.00821e+02 1.48049e+01 1.92279e-04 DD step 24845999 load imb.: force 18.3% Step Time Lambda 24846000 496920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11234e+03 1.21136e+04 2.35894e+01 4.20467e+01 -9.14839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48880e+04 -1.53809e+04 -1.26461e+05 3.08578e+04 -9.56035e+04 Temperature Pressure (bar) Constr. rmsd 2.95169e+02 -1.92462e+01 1.97180e-04 DD step 24846499 load imb.: force 20.0% Step Time Lambda 24846500 496930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05173e+03 1.21409e+04 2.61876e+01 5.04572e+01 -9.09720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47167e+04 -1.51644e+04 -1.25584e+05 3.10429e+04 -9.45409e+04 Temperature Pressure (bar) Constr. rmsd 2.96940e+02 -3.86895e+01 1.81446e-04 DD step 24846999 load imb.: force 23.5% Step Time Lambda 24847000 496940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90054e+03 1.23325e+04 2.48541e+01 7.22828e+01 -9.11548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47058e+04 -1.51194e+04 -1.25650e+05 3.13519e+04 -9.42979e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 6.50611e+01 2.06474e-04 DD step 24847499 load imb.: force 18.1% Step Time Lambda 24847500 496950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08504e+03 1.23643e+04 1.84351e+01 7.22958e+01 -9.11835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50696e+04 -1.53326e+04 -1.26046e+05 3.08919e+04 -9.51537e+04 Temperature Pressure (bar) Constr. rmsd 2.95496e+02 -5.56271e+01 2.08570e-04 DD step 24847999 load imb.: force 17.3% Step Time Lambda 24848000 496960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98718e+03 1.21191e+04 4.46079e+01 6.32926e+01 -9.09460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47749e+04 -1.52098e+04 -1.25717e+05 3.11592e+04 -9.45573e+04 Temperature Pressure (bar) Constr. rmsd 2.98053e+02 -7.21835e+01 1.95014e-04 DD step 24848499 load imb.: force 21.1% Step Time Lambda 24848500 496970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15838e+03 1.21910e+04 3.08174e+01 6.70772e+01 -9.12654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51758e+04 -1.53110e+04 -1.26305e+05 3.13542e+04 -9.49508e+04 Temperature Pressure (bar) Constr. rmsd 2.99919e+02 9.78573e+01 1.93672e-04 DD step 24848999 load imb.: force 18.6% Step Time Lambda 24849000 496980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03882e+03 1.25056e+04 1.84440e+01 6.75410e+01 -9.06956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55300e+04 -1.53590e+04 -1.25954e+05 3.14615e+04 -9.44928e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 3.88814e+01 1.90657e-04 DD step 24849499 load imb.: force 20.1% Step Time Lambda 24849500 496990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22314e+03 1.22324e+04 2.40213e+01 5.31037e+01 -9.13220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49228e+04 -1.52365e+04 -1.25949e+05 3.15851e+04 -9.43635e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 -2.74117e+01 2.00206e-04 DD step 24849999 load imb.: force 22.6% Step Time Lambda 24850000 497000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93463e+03 1.21773e+04 2.92058e+01 6.07795e+01 -9.05833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42604e+04 -1.50462e+04 -1.24688e+05 3.08244e+04 -9.38636e+04 Temperature Pressure (bar) Constr. rmsd 2.94850e+02 -1.37237e+01 1.92477e-04 DD step 24850499 load imb.: force 18.7% Step Time Lambda 24850500 497010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84093e+03 1.23027e+04 1.70157e+01 5.45254e+01 -9.06553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47373e+04 -1.50708e+04 -1.25248e+05 3.19522e+04 -9.32960e+04 Temperature Pressure (bar) Constr. rmsd 3.05638e+02 -6.38370e+00 1.95249e-04 DD step 24850999 load imb.: force 21.8% Step Time Lambda 24851000 497020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06091e+03 1.21617e+04 3.81453e+01 6.15204e+01 -9.10949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47269e+04 -1.52418e+04 -1.25741e+05 3.20001e+04 -9.37413e+04 Temperature Pressure (bar) Constr. rmsd 3.06096e+02 2.92210e+01 2.04712e-04 DD step 24851499 load imb.: force 21.7% Step Time Lambda 24851500 497030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98722e+03 1.21502e+04 2.50545e+01 5.10547e+01 -9.08446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38680e+04 -1.51880e+04 -1.24687e+05 3.15394e+04 -9.31476e+04 Temperature Pressure (bar) Constr. rmsd 3.01689e+02 3.71443e+01 1.88207e-04 DD step 24851999 load imb.: force 18.0% Step Time Lambda 24852000 497040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08430e+03 1.23895e+04 4.00495e+01 6.09118e+01 -9.06888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52615e+04 -1.53233e+04 -1.25699e+05 3.13903e+04 -9.43085e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 1.06002e+02 1.82957e-04 DD step 24852499 load imb.: force 17.2% Step Time Lambda 24852500 497050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06319e+03 1.21918e+04 2.60635e+01 6.55047e+01 -9.04872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51104e+04 -1.52601e+04 -1.25511e+05 3.12160e+04 -9.42952e+04 Temperature Pressure (bar) Constr. rmsd 2.98596e+02 -6.42549e+00 1.95406e-04 DD step 24852999 load imb.: force 17.7% Step Time Lambda 24853000 497060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15946e+03 1.22799e+04 3.36665e+01 5.09419e+01 -9.15148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46412e+04 -1.53076e+04 -1.25940e+05 3.11598e+04 -9.47798e+04 Temperature Pressure (bar) Constr. rmsd 2.98059e+02 2.88816e+01 1.96919e-04 DD step 24853499 load imb.: force 21.3% Step Time Lambda 24853500 497070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22026e+03 1.24626e+04 2.78237e+01 5.45600e+01 -9.08795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49692e+04 -1.54347e+04 -1.25518e+05 3.10281e+04 -9.44900e+04 Temperature Pressure (bar) Constr. rmsd 2.96799e+02 -8.21939e+01 1.78720e-04 DD step 24853999 load imb.: force 20.7% Step Time Lambda 24854000 497080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16180e+03 1.22369e+04 3.05272e+01 5.54778e+01 -9.07041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48808e+04 -1.52095e+04 -1.25310e+05 3.08301e+04 -9.44797e+04 Temperature Pressure (bar) Constr. rmsd 2.94905e+02 1.42529e+02 2.06305e-04 DD step 24854499 load imb.: force 18.2% Step Time Lambda 24854500 497090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17005e+03 1.22385e+04 2.09458e+01 6.99317e+01 -9.06535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53352e+04 -1.52638e+04 -1.25753e+05 3.15848e+04 -9.41683e+04 Temperature Pressure (bar) Constr. rmsd 3.02124e+02 9.98461e+01 2.04126e-04 DD step 24854999 load imb.: force 15.6% Step Time Lambda 24855000 497100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07374e+03 1.23463e+04 3.76739e+01 7.21198e+01 -9.08457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45393e+04 -1.51700e+04 -1.25025e+05 3.15146e+04 -9.35107e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 3.25508e+01 1.88685e-04 DD step 24855499 load imb.: force 22.7% Step Time Lambda 24855500 497110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82384e+03 1.22166e+04 3.61703e+01 7.35059e+01 -9.07255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49875e+04 -1.51787e+04 -1.25742e+05 3.13579e+04 -9.43837e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 1.14390e+02 1.98639e-04 DD step 24855999 load imb.: force 19.8% Step Time Lambda 24856000 497120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04241e+03 1.25313e+04 1.96449e+01 5.32954e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44341e+04 -1.52962e+04 -1.25141e+05 3.19434e+04 -9.31977e+04 Temperature Pressure (bar) Constr. rmsd 3.05554e+02 5.70535e+01 1.91560e-04 DD step 24856499 load imb.: force 24.1% Step Time Lambda 24856500 497130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15540e+03 1.22947e+04 3.12889e+01 5.37529e+01 -9.12986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44651e+04 -1.54152e+04 -1.25644e+05 3.13612e+04 -9.42826e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 -2.62598e+01 1.88567e-04 DD step 24856999 load imb.: force 21.1% Step Time Lambda 24857000 497140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01359e+03 1.22248e+04 3.30261e+01 5.71857e+01 -9.11770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48787e+04 -1.51357e+04 -1.25863e+05 3.14941e+04 -9.43686e+04 Temperature Pressure (bar) Constr. rmsd 3.01257e+02 -7.87700e+00 1.98847e-04 DD step 24857499 load imb.: force 21.1% Step Time Lambda 24857500 497150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01585e+03 1.23374e+04 2.47202e+01 6.95411e+01 -9.13523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48530e+04 -1.51595e+04 -1.25917e+05 3.16184e+04 -9.42989e+04 Temperature Pressure (bar) Constr. rmsd 3.02445e+02 -1.39522e+02 1.83815e-04 DD step 24857999 load imb.: force 18.4% Step Time Lambda 24858000 497160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12405e+03 1.22203e+04 3.41926e+01 4.61047e+01 -9.11392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47602e+04 -1.52909e+04 -1.25766e+05 3.17384e+04 -9.40273e+04 Temperature Pressure (bar) Constr. rmsd 3.03593e+02 5.73852e+01 1.91483e-04 DD step 24858499 load imb.: force 18.0% Step Time Lambda 24858500 497170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93034e+03 1.23281e+04 2.55253e+01 5.91342e+01 -9.05954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49095e+04 -1.53080e+04 -1.25470e+05 3.17138e+04 -9.37560e+04 Temperature Pressure (bar) Constr. rmsd 3.03358e+02 6.29689e+01 2.14067e-04 DD step 24858999 load imb.: force 18.9% Step Time Lambda 24859000 497180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01939e+03 1.21928e+04 1.39329e+01 7.97796e+01 -9.09725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48578e+04 -1.52486e+04 -1.25773e+05 3.16613e+04 -9.41117e+04 Temperature Pressure (bar) Constr. rmsd 3.02855e+02 3.57089e+01 1.95162e-04 DD step 24859499 load imb.: force 23.0% Step Time Lambda 24859500 497190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91516e+03 1.24066e+04 2.11909e+01 6.99221e+01 -9.12651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46832e+04 -1.53635e+04 -1.25899e+05 3.14429e+04 -9.44560e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 -3.16967e+01 2.03848e-04 DD step 24859999 load imb.: force 20.2% Step Time Lambda 24860000 497200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96825e+03 1.22280e+04 2.40298e+01 5.17264e+01 -9.09990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47229e+04 -1.51075e+04 -1.25557e+05 3.14416e+04 -9.41157e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 -2.25191e+01 1.89568e-04 DD step 24860499 load imb.: force 18.6% Step Time Lambda 24860500 497210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03281e+03 1.20853e+04 2.93325e+01 5.94682e+01 -9.11924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41165e+04 -1.51395e+04 -1.25242e+05 3.13306e+04 -9.39110e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 8.01482e+00 1.93259e-04 DD step 24860999 load imb.: force 19.8% Step Time Lambda 24861000 497220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09186e+03 1.23058e+04 4.18438e+01 4.18335e+01 -9.11144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51780e+04 -1.51921e+04 -1.26003e+05 3.13763e+04 -9.46269e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 -2.04051e+01 2.05551e-04 DD step 24861499 load imb.: force 18.6% Step Time Lambda 24861500 497230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17544e+03 1.23183e+04 2.97570e+01 5.09495e+01 -9.13327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49744e+04 -1.53389e+04 -1.26072e+05 3.13126e+04 -9.47590e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 9.11417e+01 2.02930e-04 DD step 24861999 load imb.: force 18.5% Step Time Lambda 24862000 497240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97560e+03 1.21622e+04 2.74836e+01 5.13681e+01 -9.07961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44803e+04 -1.51605e+04 -1.25220e+05 3.14971e+04 -9.37232e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 9.77209e+01 1.92863e-04 DD step 24862499 load imb.: force 18.6% Step Time Lambda 24862500 497250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82933e+03 1.21069e+04 4.22850e+01 6.01635e+01 -9.10868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41777e+04 -1.52151e+04 -1.25441e+05 3.15627e+04 -9.38782e+04 Temperature Pressure (bar) Constr. rmsd 3.01912e+02 -2.91470e+01 1.94956e-04 DD step 24862999 load imb.: force 20.2% Step Time Lambda 24863000 497260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19386e+03 1.21969e+04 3.27846e+01 4.62966e+01 -9.10284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41726e+04 -1.52406e+04 -1.24972e+05 3.11430e+04 -9.38289e+04 Temperature Pressure (bar) Constr. rmsd 2.97898e+02 1.53410e+01 1.89305e-04 DD step 24863499 load imb.: force 16.3% Step Time Lambda 24863500 497270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94796e+03 1.24966e+04 4.63185e+01 6.86320e+01 -9.11427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50043e+04 -1.53514e+04 -1.25939e+05 3.11849e+04 -9.47540e+04 Temperature Pressure (bar) Constr. rmsd 2.98299e+02 -4.81064e+01 1.84392e-04 DD step 24863999 load imb.: force 18.1% Step Time Lambda 24864000 497280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94651e+03 1.22727e+04 3.74670e+01 5.77558e+01 -9.06491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43938e+04 -1.53064e+04 -1.25035e+05 3.09853e+04 -9.40496e+04 Temperature Pressure (bar) Constr. rmsd 2.96389e+02 4.37905e+01 1.78145e-04 DD step 24864499 load imb.: force 22.8% Step Time Lambda 24864500 497290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03078e+03 1.21464e+04 2.32010e+01 5.88199e+01 -9.19364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45954e+04 -1.51605e+04 -1.26433e+05 3.14307e+04 -9.50023e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 3.50290e+01 1.95401e-04 DD step 24864999 load imb.: force 22.0% Step Time Lambda 24865000 497300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13700e+03 1.21945e+04 2.81075e+01 5.48367e+01 -9.12712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46313e+04 -1.51750e+04 -1.25663e+05 3.10867e+04 -9.45764e+04 Temperature Pressure (bar) Constr. rmsd 2.97359e+02 -1.00560e+02 1.97930e-04 DD step 24865499 load imb.: force 19.3% Step Time Lambda 24865500 497310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17643e+03 1.21957e+04 4.03768e+01 5.88175e+01 -9.11380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50448e+04 -1.52794e+04 -1.25991e+05 3.15559e+04 -9.44350e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 -3.30481e+01 2.04158e-04 DD step 24865999 load imb.: force 22.5% Step Time Lambda 24866000 497320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05288e+03 1.23692e+04 2.96988e+01 4.42930e+01 -9.12897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45722e+04 -1.52244e+04 -1.25590e+05 3.12248e+04 -9.43654e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 -2.16745e+01 1.99364e-04 DD step 24866499 load imb.: force 19.8% Step Time Lambda 24866500 497330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98884e+03 1.22547e+04 1.87917e+01 6.72146e+01 -9.05944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49312e+04 -1.51986e+04 -1.25395e+05 3.13184e+04 -9.40762e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 5.17184e+01 1.99258e-04 DD step 24866999 load imb.: force 21.9% Step Time Lambda 24867000 497340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29137e+03 1.23202e+04 3.55816e+01 5.08783e+01 -9.13505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49764e+04 -1.54482e+04 -1.26077e+05 3.14852e+04 -9.45917e+04 Temperature Pressure (bar) Constr. rmsd 3.01172e+02 -4.74748e+01 1.99140e-04 DD step 24867499 load imb.: force 17.7% Step Time Lambda 24867500 497350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89523e+03 1.23613e+04 3.29650e+01 6.17107e+01 -9.13114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48789e+04 -1.51884e+04 -1.26027e+05 3.09443e+04 -9.50832e+04 Temperature Pressure (bar) Constr. rmsd 2.95998e+02 -7.20541e+01 1.86663e-04 DD step 24867999 load imb.: force 18.8% Step Time Lambda 24868000 497360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16198e+03 1.22866e+04 2.72597e+01 5.00098e+01 -9.08020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47368e+04 -1.52692e+04 -1.25282e+05 3.10579e+04 -9.42242e+04 Temperature Pressure (bar) Constr. rmsd 2.97084e+02 -3.78872e+01 2.00559e-04 DD step 24868499 load imb.: force 22.3% Step Time Lambda 24868500 497370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15258e+03 1.22200e+04 2.35232e+01 5.15728e+01 -9.09998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49988e+04 -1.53174e+04 -1.25868e+05 3.11971e+04 -9.46713e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 1.54196e+01 1.91644e-04 DD step 24868999 load imb.: force 22.5% Step Time Lambda 24869000 497380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18062e+03 1.23183e+04 3.79621e+01 5.29532e+01 -9.16026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48500e+04 -1.53594e+04 -1.26222e+05 3.07916e+04 -9.54305e+04 Temperature Pressure (bar) Constr. rmsd 2.94537e+02 -2.80086e+01 1.84582e-04 DD step 24869499 load imb.: force 17.6% Step Time Lambda 24869500 497390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25015e+03 1.23273e+04 4.08841e+01 6.08123e+01 -9.09534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53156e+04 -1.54701e+04 -1.26060e+05 3.12406e+04 -9.48193e+04 Temperature Pressure (bar) Constr. rmsd 2.98832e+02 4.45425e+01 2.01623e-04 DD step 24869999 load imb.: force 19.0% Step Time Lambda 24870000 497400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11504e+03 1.22289e+04 3.45784e+01 5.73707e+01 -9.11946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46471e+04 -1.52505e+04 -1.25656e+05 3.13023e+04 -9.43542e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 1.08916e+02 1.95270e-04 DD step 24870499 load imb.: force 21.0% Step Time Lambda 24870500 497410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01208e+03 1.23326e+04 3.65515e+01 5.71490e+01 -9.10932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46526e+04 -1.52239e+04 -1.25531e+05 3.15731e+04 -9.39582e+04 Temperature Pressure (bar) Constr. rmsd 3.02012e+02 -5.32564e+01 1.90854e-04 DD step 24870999 load imb.: force 19.4% Step Time Lambda 24871000 497420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22083e+03 1.21846e+04 1.39239e+01 5.95644e+01 -9.14279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43485e+04 -1.53994e+04 -1.25697e+05 3.13123e+04 -9.43846e+04 Temperature Pressure (bar) Constr. rmsd 2.99517e+02 -6.88109e+01 1.87053e-04 DD step 24871499 load imb.: force 19.1% Step Time Lambda 24871500 497430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96520e+03 1.21620e+04 1.70302e+01 9.80656e+01 -9.10939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50136e+04 -1.51748e+04 -1.26040e+05 3.13294e+04 -9.47106e+04 Temperature Pressure (bar) Constr. rmsd 2.99681e+02 4.02636e+01 1.99384e-04 DD step 24871999 load imb.: force 18.2% Step Time Lambda 24872000 497440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91481e+03 1.22872e+04 2.21596e+01 6.46358e+01 -9.05036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48474e+04 -1.54008e+04 -1.25463e+05 3.11992e+04 -9.42638e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 4.24675e+01 1.97268e-04 DD step 24872499 load imb.: force 19.7% Step Time Lambda 24872500 497450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13414e+03 1.23799e+04 2.88433e+01 7.15376e+01 -9.12977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50294e+04 -1.54211e+04 -1.26134e+05 3.10661e+04 -9.50676e+04 Temperature Pressure (bar) Constr. rmsd 2.97163e+02 1.22458e+02 1.88678e-04 DD step 24872999 load imb.: force 18.5% Step Time Lambda 24873000 497460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11079e+03 1.21817e+04 2.64657e+01 5.61614e+01 -9.11708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43577e+04 -1.51277e+04 -1.25281e+05 3.11489e+04 -9.41322e+04 Temperature Pressure (bar) Constr. rmsd 2.97955e+02 5.05880e+01 1.91667e-04 DD step 24873499 load imb.: force 19.7% Step Time Lambda 24873500 497470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99431e+03 1.23055e+04 2.10907e+01 6.07670e+01 -9.07034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51775e+04 -1.52791e+04 -1.25778e+05 3.12604e+04 -9.45179e+04 Temperature Pressure (bar) Constr. rmsd 2.99021e+02 8.37524e+01 2.07830e-04 DD step 24873999 load imb.: force 18.1% Step Time Lambda 24874000 497480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95835e+03 1.24347e+04 3.70286e+01 6.31777e+01 -9.14621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53368e+04 -1.54210e+04 -1.26727e+05 3.11070e+04 -9.56196e+04 Temperature Pressure (bar) Constr. rmsd 2.97554e+02 -1.01550e+02 2.05537e-04 DD step 24874499 load imb.: force 17.1% Step Time Lambda 24874500 497490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06614e+03 1.25287e+04 4.71911e+01 7.04892e+01 -9.18382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47791e+04 -1.53708e+04 -1.26276e+05 3.14375e+04 -9.48380e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 -8.03906e+01 2.05008e-04 DD step 24874999 load imb.: force 20.5% Step Time Lambda 24875000 497500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09902e+03 1.22470e+04 2.32220e+01 4.94766e+01 -9.11438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50131e+04 -1.53486e+04 -1.26087e+05 3.11335e+04 -9.49532e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 -4.07263e+01 1.93996e-04 DD step 24875499 load imb.: force 19.9% Step Time Lambda 24875500 497510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90763e+03 1.23218e+04 3.70092e+01 5.95552e+01 -9.19165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50461e+04 -1.51722e+04 -1.26809e+05 3.15500e+04 -9.52588e+04 Temperature Pressure (bar) Constr. rmsd 3.01791e+02 2.65990e+00 1.97272e-04 DD step 24875999 load imb.: force 20.1% Step Time Lambda 24876000 497520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00261e+03 1.23249e+04 3.83889e+01 5.13201e+01 -9.14783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47744e+04 -1.52593e+04 -1.26095e+05 3.14336e+04 -9.46610e+04 Temperature Pressure (bar) Constr. rmsd 3.00678e+02 -2.31353e+01 1.98379e-04 DD step 24876499 load imb.: force 20.3% Step Time Lambda 24876500 497530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00417e+03 1.22289e+04 2.44832e+01 4.98016e+01 -9.06229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46766e+04 -1.53004e+04 -1.25293e+05 3.14631e+04 -9.38295e+04 Temperature Pressure (bar) Constr. rmsd 3.00960e+02 9.58186e+00 1.99729e-04 DD step 24876999 load imb.: force 19.8% Step Time Lambda 24877000 497540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72298e+03 1.20818e+04 2.84102e+01 4.19180e+01 -9.16884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41799e+04 -1.50513e+04 -1.26045e+05 3.16635e+04 -9.43811e+04 Temperature Pressure (bar) Constr. rmsd 3.02876e+02 -4.04181e+00 2.04665e-04 DD step 24877499 load imb.: force 19.5% Step Time Lambda 24877500 497550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95860e+03 1.24001e+04 3.08879e+01 5.73805e+01 -9.10340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53449e+04 -1.52986e+04 -1.26231e+05 3.12210e+04 -9.50095e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 -9.61564e+00 1.92722e-04 DD step 24877999 load imb.: force 18.2% Step Time Lambda 24878000 497560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98182e+03 1.23688e+04 2.21149e+01 6.28626e+01 -9.10281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41551e+04 -1.51724e+04 -1.24920e+05 3.13355e+04 -9.35845e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 1.61475e+01 2.00602e-04 DD step 24878499 load imb.: force 18.6% Step Time Lambda 24878500 497570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90556e+03 1.24243e+04 4.73953e+01 5.18961e+01 -9.09320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43873e+04 -1.51507e+04 -1.25041e+05 3.16186e+04 -9.34224e+04 Temperature Pressure (bar) Constr. rmsd 3.02447e+02 -2.37861e+01 2.03581e-04 DD step 24878999 load imb.: force 21.1% Step Time Lambda 24879000 497580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10558e+03 1.23176e+04 4.97466e+01 7.84481e+01 -9.09013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57250e+04 -1.51897e+04 -1.26265e+05 3.12912e+04 -9.49735e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 8.13941e+01 1.94516e-04 DD step 24879499 load imb.: force 24.0% Step Time Lambda 24879500 497590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68680e+03 1.23885e+04 3.12285e+01 9.61290e+01 -9.07475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47994e+04 -1.52453e+04 -1.25589e+05 3.15625e+04 -9.40270e+04 Temperature Pressure (bar) Constr. rmsd 3.01911e+02 6.73229e+00 1.94951e-04 DD step 24879999 load imb.: force 18.4% Step Time Lambda 24880000 497600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02273e+03 1.22931e+04 3.26055e+01 8.17250e+01 -9.07965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45379e+04 -1.51897e+04 -1.25094e+05 3.18126e+04 -9.32812e+04 Temperature Pressure (bar) Constr. rmsd 3.04303e+02 4.74170e+01 2.00304e-04 DD step 24880499 load imb.: force 19.2% Step Time Lambda 24880500 497610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17227e+03 1.22870e+04 3.18845e+01 5.93559e+01 -9.11721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50845e+04 -1.52753e+04 -1.25981e+05 3.13520e+04 -9.46294e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 -3.29990e+01 1.92224e-04 DD step 24880999 load imb.: force 19.1% Step Time Lambda 24881000 497620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03595e+03 1.22759e+04 3.00760e+01 6.49139e+01 -9.11843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47569e+04 -1.52448e+04 -1.25779e+05 3.13472e+04 -9.44319e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 -4.94013e+01 1.95197e-04 DD step 24881499 load imb.: force 20.0% Step Time Lambda 24881500 497630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12422e+03 1.21076e+04 2.50425e+01 6.46043e+01 -9.12278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41540e+04 -1.51459e+04 -1.25206e+05 3.14875e+04 -9.37187e+04 Temperature Pressure (bar) Constr. rmsd 3.01193e+02 9.78818e+01 1.87719e-04 DD step 24881999 load imb.: force 21.1% Step Time Lambda 24882000 497640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95422e+03 1.22107e+04 1.40636e+01 5.60768e+01 -9.06961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49337e+04 -1.51803e+04 -1.25575e+05 3.15665e+04 -9.40085e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -5.87121e+01 1.91024e-04 DD step 24882499 load imb.: force 21.5% Step Time Lambda 24882500 497650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83051e+03 1.22021e+04 2.40215e+01 6.81194e+01 -9.13431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41893e+04 -1.51539e+04 -1.25562e+05 3.17718e+04 -9.37897e+04 Temperature Pressure (bar) Constr. rmsd 3.03913e+02 -1.86572e+01 1.96135e-04 DD step 24882999 load imb.: force 18.9% Step Time Lambda 24883000 497660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09207e+03 1.19474e+04 2.81551e+01 5.41884e+01 -9.05509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45209e+04 -1.52674e+04 -1.25217e+05 3.13076e+04 -9.39098e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 4.55539e+01 1.92808e-04 DD step 24883499 load imb.: force 19.8% Step Time Lambda 24883500 497670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07846e+03 1.22711e+04 2.44886e+01 5.09643e+01 -9.09407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43931e+04 -1.52696e+04 -1.25178e+05 3.09084e+04 -9.42699e+04 Temperature Pressure (bar) Constr. rmsd 2.95654e+02 -1.66389e+00 1.98483e-04 DD step 24883999 load imb.: force 18.2% Step Time Lambda 24884000 497680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04574e+03 1.22051e+04 1.60846e+01 8.56075e+01 -9.14641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51552e+04 -1.52324e+04 -1.26499e+05 3.14045e+04 -9.50946e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 -8.33237e+01 1.92396e-04 DD step 24884499 load imb.: force 17.2% Step Time Lambda 24884500 497690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04544e+03 1.23307e+04 2.61758e+01 7.30511e+01 -9.11153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48983e+04 -1.53925e+04 -1.25931e+05 3.12361e+04 -9.46947e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 4.57385e+01 1.90907e-04 DD step 24884999 load imb.: force 19.6% Step Time Lambda 24885000 497700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17850e+03 1.21717e+04 3.61708e+01 5.10528e+01 -9.13896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41604e+04 -1.52181e+04 -1.25331e+05 3.15661e+04 -9.37647e+04 Temperature Pressure (bar) Constr. rmsd 3.01946e+02 -7.69487e+01 1.96471e-04 DD step 24885499 load imb.: force 20.6% Step Time Lambda 24885500 497710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06778e+03 1.22516e+04 2.23404e+01 6.73581e+01 -9.04009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53051e+04 -1.51900e+04 -1.25487e+05 3.14428e+04 -9.40441e+04 Temperature Pressure (bar) Constr. rmsd 3.00766e+02 4.85191e-02 1.88145e-04 DD step 24885999 load imb.: force 18.0% Step Time Lambda 24886000 497720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12323e+03 1.24197e+04 4.36871e+01 4.60593e+01 -9.04326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51265e+04 -1.54278e+04 -1.25354e+05 3.16961e+04 -9.36581e+04 Temperature Pressure (bar) Constr. rmsd 3.03189e+02 1.23721e+01 1.97459e-04 DD step 24886499 load imb.: force 20.3% Step Time Lambda 24886500 497730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99092e+03 1.22040e+04 3.50172e+01 6.04548e+01 -9.07284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46298e+04 -1.50551e+04 -1.25123e+05 3.16302e+04 -9.34927e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 6.65486e+01 1.88844e-04 DD step 24886999 load imb.: force 19.8% Step Time Lambda 24887000 497740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99505e+03 1.22203e+04 3.01455e+01 4.81528e+01 -9.10240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45498e+04 -1.51602e+04 -1.25440e+05 3.12919e+04 -9.41485e+04 Temperature Pressure (bar) Constr. rmsd 2.99322e+02 4.61991e+01 1.96851e-04 DD step 24887499 load imb.: force 18.1% Step Time Lambda 24887500 497750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90166e+03 1.23511e+04 4.58731e+01 5.15321e+01 -9.12657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42503e+04 -1.52130e+04 -1.25379e+05 3.14175e+04 -9.39613e+04 Temperature Pressure (bar) Constr. rmsd 3.00523e+02 4.14595e+01 1.94353e-04 DD step 24887999 load imb.: force 22.2% Step Time Lambda 24888000 497760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83738e+03 1.21338e+04 4.28146e+01 4.75975e+01 -9.07968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46621e+04 -1.51302e+04 -1.25528e+05 3.13852e+04 -9.41424e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 2.45255e+01 2.02889e-04 DD step 24888499 load imb.: force 21.9% Step Time Lambda 24888500 497770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12450e+03 1.21590e+04 1.98502e+01 6.62447e+01 -9.13132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49603e+04 -1.52224e+04 -1.26126e+05 3.15322e+04 -9.45941e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 -2.90234e+01 1.91813e-04 DD step 24888999 load imb.: force 19.2% Step Time Lambda 24889000 497780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99432e+03 1.24450e+04 3.85210e+01 7.48011e+01 -9.14235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51478e+04 -1.53326e+04 -1.26351e+05 3.15059e+04 -9.48454e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 4.83533e+01 2.00084e-04 DD step 24889499 load imb.: force 17.9% Step Time Lambda 24889500 497790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09200e+03 1.19593e+04 3.82362e+01 7.92086e+01 -9.08982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43437e+04 -1.51692e+04 -1.25242e+05 3.13959e+04 -9.38464e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 3.53646e+01 1.93517e-04 DD step 24889999 load imb.: force 18.6% Step Time Lambda 24890000 497800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95083e+03 1.20461e+04 4.09255e+01 6.90582e+01 -9.07207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44938e+04 -1.51453e+04 -1.25253e+05 3.14781e+04 -9.37748e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 1.29082e+01 1.94322e-04 DD step 24890499 load imb.: force 18.3% Step Time Lambda 24890500 497810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16448e+03 1.24631e+04 3.58014e+01 5.57147e+01 -9.10010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.62646e+04 -1.54939e+04 -1.27040e+05 3.09648e+04 -9.60757e+04 Temperature Pressure (bar) Constr. rmsd 2.96193e+02 5.50783e+01 1.89775e-04 DD step 24890999 load imb.: force 18.9% Step Time Lambda 24891000 497820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99497e+03 1.22165e+04 2.89234e+01 6.47768e+01 -9.13752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49040e+04 -1.51557e+04 -1.26130e+05 3.18680e+04 -9.42617e+04 Temperature Pressure (bar) Constr. rmsd 3.04833e+02 -4.22520e+01 2.01259e-04 DD step 24891499 load imb.: force 19.0% Step Time Lambda 24891500 497830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06533e+03 1.24931e+04 3.70675e+01 5.78175e+01 -9.06066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59221e+04 -1.54304e+04 -1.26306e+05 3.12646e+04 -9.50413e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 -4.97158e+01 1.85837e-04 DD step 24891999 load imb.: force 16.3% Step Time Lambda 24892000 497840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00037e+03 1.23760e+04 3.02685e+01 7.89933e+01 -9.14968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50545e+04 -1.54282e+04 -1.26494e+05 3.16652e+04 -9.48286e+04 Temperature Pressure (bar) Constr. rmsd 3.02893e+02 -1.28090e+01 2.01534e-04 DD step 24892499 load imb.: force 20.1% Step Time Lambda 24892500 497850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09262e+03 1.22772e+04 3.77866e+01 6.82631e+01 -9.15119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48096e+04 -1.52346e+04 -1.26080e+05 3.14419e+04 -9.46384e+04 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 -2.04575e+01 1.96807e-04 DD step 24892999 load imb.: force 18.9% Step Time Lambda 24893000 497860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15842e+03 1.23441e+04 2.20390e+01 5.93317e+01 -9.09147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49198e+04 -1.52916e+04 -1.25542e+05 3.10752e+04 -9.44671e+04 Temperature Pressure (bar) Constr. rmsd 2.97249e+02 -1.87153e+01 1.96401e-04 DD step 24893499 load imb.: force 18.0% Step Time Lambda 24893500 497870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17578e+03 1.22701e+04 2.32921e+01 7.14068e+01 -9.14021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48274e+04 -1.53359e+04 -1.26025e+05 3.14132e+04 -9.46116e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 -5.33827e+01 1.96882e-04 DD step 24893999 load imb.: force 19.4% Step Time Lambda 24894000 497880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85943e+03 1.23704e+04 2.15980e+01 7.16578e+01 -9.06553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51678e+04 -1.51481e+04 -1.25648e+05 3.15915e+04 -9.40565e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 7.40606e+01 2.04328e-04 DD step 24894499 load imb.: force 22.1% Step Time Lambda 24894500 497890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04028e+03 1.23161e+04 3.65435e+01 5.94825e+01 -9.10870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45469e+04 -1.52710e+04 -1.25452e+05 3.21603e+04 -9.32921e+04 Temperature Pressure (bar) Constr. rmsd 3.07629e+02 -2.99533e+01 2.06704e-04 DD step 24894999 load imb.: force 20.5% Step Time Lambda 24895000 497900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02954e+03 1.20068e+04 3.25630e+01 7.96410e+01 -9.12359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46767e+04 -1.51355e+04 -1.25900e+05 3.17062e+04 -9.41935e+04 Temperature Pressure (bar) Constr. rmsd 3.03286e+02 -2.55355e+01 1.91440e-04 DD step 24895499 load imb.: force 22.7% Step Time Lambda 24895500 497910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03102e+03 1.24201e+04 2.94937e+01 6.59141e+01 -9.11803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53439e+04 -1.54003e+04 -1.26378e+05 3.16479e+04 -9.47302e+04 Temperature Pressure (bar) Constr. rmsd 3.02727e+02 6.34916e+01 1.96396e-04 DD step 24895999 load imb.: force 19.0% Step Time Lambda 24896000 497920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93367e+03 1.21730e+04 3.22805e+01 7.38473e+01 -9.08465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42366e+04 -1.51000e+04 -1.24970e+05 3.14147e+04 -9.35556e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 -3.90522e+01 1.93922e-04 DD step 24896499 load imb.: force 18.2% Step Time Lambda 24896500 497930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06455e+03 1.23383e+04 2.94341e+01 5.66815e+01 -9.15115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42420e+04 -1.52580e+04 -1.25523e+05 3.17344e+04 -9.37881e+04 Temperature Pressure (bar) Constr. rmsd 3.03555e+02 -1.08317e+02 1.84623e-04 DD step 24896999 load imb.: force 20.0% Step Time Lambda 24897000 497940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28297e+03 1.21763e+04 2.24692e+01 5.82573e+01 -9.13953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40026e+04 -1.51871e+04 -1.25045e+05 3.16027e+04 -9.34424e+04 Temperature Pressure (bar) Constr. rmsd 3.02295e+02 2.99027e+01 2.02102e-04 DD step 24897499 load imb.: force 21.5% Step Time Lambda 24897500 497950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09094e+03 1.25145e+04 2.75695e+01 6.87707e+01 -9.07989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49673e+04 -1.52723e+04 -1.25337e+05 3.13272e+04 -9.40094e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 -5.39486e+01 2.03448e-04 DD step 24897999 load imb.: force 18.4% Step Time Lambda 24898000 497960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17593e+03 1.24947e+04 2.91369e+01 4.64892e+01 -9.14284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47275e+04 -1.53466e+04 -1.25756e+05 3.12145e+04 -9.45418e+04 Temperature Pressure (bar) Constr. rmsd 2.98582e+02 -4.84280e+01 1.99985e-04 DD step 24898499 load imb.: force 21.0% Step Time Lambda 24898500 497970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17506e+03 1.24165e+04 2.36312e+01 6.84685e+01 -9.10100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52871e+04 -1.53138e+04 -1.25927e+05 3.11940e+04 -9.47333e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 5.43801e+01 1.91451e-04 DD step 24898999 load imb.: force 19.8% Step Time Lambda 24899000 497980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99148e+03 1.21947e+04 3.48264e+01 6.02800e+01 -9.12786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52707e+04 -1.51189e+04 -1.26387e+05 3.09087e+04 -9.54781e+04 Temperature Pressure (bar) Constr. rmsd 2.95657e+02 4.66087e+01 1.92582e-04 DD step 24899499 load imb.: force 19.9% Step Time Lambda 24899500 497990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10464e+03 1.23747e+04 2.84908e+01 5.74983e+01 -9.13013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50892e+04 -1.54861e+04 -1.26311e+05 3.14902e+04 -9.48211e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 5.04840e+01 1.93321e-04 DD step 24899999 load imb.: force 19.3% Step Time Lambda 24900000 498000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98664e+03 1.25015e+04 3.74558e+01 6.56460e+01 -9.05171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52820e+04 -1.54056e+04 -1.25613e+05 3.11885e+04 -9.44249e+04 Temperature Pressure (bar) Constr. rmsd 2.98333e+02 4.28606e+01 1.96092e-04 DD step 24900499 load imb.: force 20.9% Step Time Lambda 24900500 498010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15574e+03 1.24258e+04 4.30795e+01 5.42120e+01 -9.13795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47956e+04 -1.52881e+04 -1.25784e+05 3.12554e+04 -9.45290e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 -7.40925e+01 2.02080e-04 DD step 24900999 load imb.: force 18.6% Step Time Lambda 24901000 498020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96078e+03 1.22157e+04 2.56574e+01 7.94267e+01 -9.08705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47028e+04 -1.52496e+04 -1.25541e+05 3.11911e+04 -9.43503e+04 Temperature Pressure (bar) Constr. rmsd 2.98358e+02 1.59350e+01 1.85277e-04 DD step 24901499 load imb.: force 21.3% Step Time Lambda 24901500 498030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23323e+03 1.22088e+04 2.73329e+01 6.78809e+01 -9.14723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46462e+04 -1.52517e+04 -1.25833e+05 3.10214e+04 -9.48115e+04 Temperature Pressure (bar) Constr. rmsd 2.96735e+02 -2.44967e+01 1.93373e-04 DD step 24901999 load imb.: force 19.6% Step Time Lambda 24902000 498040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00880e+03 1.23606e+04 2.02459e+01 4.64446e+01 -9.06509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49932e+04 -1.52092e+04 -1.25417e+05 3.10134e+04 -9.44039e+04 Temperature Pressure (bar) Constr. rmsd 2.96658e+02 -4.55307e+01 1.99244e-04 DD step 24902499 load imb.: force 17.3% Step Time Lambda 24902500 498050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12053e+03 1.25060e+04 2.62332e+01 6.42838e+01 -9.07484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53509e+04 -1.53264e+04 -1.25709e+05 3.21619e+04 -9.35468e+04 Temperature Pressure (bar) Constr. rmsd 3.07644e+02 8.85209e+00 2.03929e-04 DD step 24902999 load imb.: force 18.3% Step Time Lambda 24903000 498060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00054e+03 1.25075e+04 2.30355e+01 5.82922e+01 -9.10913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54966e+04 -1.53240e+04 -1.26323e+05 3.14418e+04 -9.48807e+04 Temperature Pressure (bar) Constr. rmsd 3.00756e+02 -1.05834e+01 2.00567e-04 DD step 24903499 load imb.: force 19.6% Step Time Lambda 24903500 498070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25270e+03 1.23578e+04 2.11228e+01 5.85398e+01 -9.11017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53336e+04 -1.54447e+04 -1.26190e+05 3.12425e+04 -9.49473e+04 Temperature Pressure (bar) Constr. rmsd 2.98850e+02 2.79210e+00 1.99563e-04 DD step 24903999 load imb.: force 21.6% Step Time Lambda 24904000 498080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03857e+03 1.22342e+04 1.71454e+01 7.47398e+01 -9.08419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51161e+04 -1.52398e+04 -1.25833e+05 3.14715e+04 -9.43616e+04 Temperature Pressure (bar) Constr. rmsd 3.01041e+02 -3.44684e+01 1.96665e-04 DD step 24904499 load imb.: force 19.5% Step Time Lambda 24904500 498090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97304e+03 1.21595e+04 1.65039e+01 6.37004e+01 -9.06081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42661e+04 -1.51092e+04 -1.24771e+05 3.11725e+04 -9.35981e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 8.40950e+00 1.98407e-04 DD step 24904999 load imb.: force 19.2% Step Time Lambda 24905000 498100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09035e+03 1.23561e+04 2.97935e+01 7.55123e+01 -9.12988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43874e+04 -1.52453e+04 -1.25380e+05 3.13452e+04 -9.40345e+04 Temperature Pressure (bar) Constr. rmsd 2.99833e+02 -2.50910e+01 2.00519e-04 DD step 24905499 load imb.: force 18.3% Step Time Lambda 24905500 498110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89258e+03 1.24150e+04 3.62856e+01 6.05218e+01 -9.06117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50587e+04 -1.52948e+04 -1.25561e+05 3.13902e+04 -9.41705e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 -5.98558e+00 1.99338e-04 DD step 24905999 load imb.: force 19.7% Step Time Lambda 24906000 498120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94331e+03 1.24592e+04 3.11351e+01 6.47610e+01 -9.11617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50205e+04 -1.53150e+04 -1.25999e+05 3.09606e+04 -9.50384e+04 Temperature Pressure (bar) Constr. rmsd 2.96153e+02 7.81728e-01 1.96891e-04 DD step 24906499 load imb.: force 17.9% Step Time Lambda 24906500 498130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05876e+03 1.23056e+04 3.06749e+01 7.98326e+01 -9.10045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51800e+04 -1.54139e+04 -1.26124e+05 3.11374e+04 -9.49862e+04 Temperature Pressure (bar) Constr. rmsd 2.97844e+02 3.11122e+01 2.02716e-04 DD step 24906999 load imb.: force 18.6% Step Time Lambda 24907000 498140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24746e+03 1.20802e+04 2.78428e+01 6.77508e+01 -9.13897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46818e+04 -1.52411e+04 -1.25889e+05 3.14660e+04 -9.44233e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 8.33758e+01 2.00813e-04 DD step 24907499 load imb.: force 21.9% Step Time Lambda 24907500 498150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04640e+03 1.22967e+04 4.28877e+01 7.81667e+01 -9.12773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49774e+04 -1.52630e+04 -1.26054e+05 3.15420e+04 -9.45116e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 8.88017e+01 1.91166e-04 DD step 24907999 load imb.: force 18.7% Step Time Lambda 24908000 498160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10408e+03 1.21755e+04 3.33462e+01 6.90437e+01 -9.13802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53558e+04 -1.53309e+04 -1.26685e+05 3.07060e+04 -9.59790e+04 Temperature Pressure (bar) Constr. rmsd 2.93718e+02 -3.93264e+01 1.87014e-04 DD step 24908499 load imb.: force 20.4% Step Time Lambda 24908500 498170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36352e+03 1.23328e+04 1.69571e+01 6.19963e+01 -9.11034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51007e+04 -1.53941e+04 -1.25823e+05 3.11104e+04 -9.47125e+04 Temperature Pressure (bar) Constr. rmsd 2.97586e+02 -2.02131e+01 2.00480e-04 DD step 24908999 load imb.: force 16.3% Step Time Lambda 24909000 498180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05330e+03 1.23203e+04 3.68918e+01 5.57480e+01 -9.12860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46666e+04 -1.52293e+04 -1.25716e+05 3.10462e+04 -9.46694e+04 Temperature Pressure (bar) Constr. rmsd 2.96972e+02 -2.62722e+01 1.90682e-04 DD step 24909499 load imb.: force 18.4% Step Time Lambda 24909500 498190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98794e+03 1.23790e+04 3.39383e+01 7.12716e+01 -9.08295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50868e+04 -1.52315e+04 -1.25676e+05 3.12808e+04 -9.43948e+04 Temperature Pressure (bar) Constr. rmsd 2.99216e+02 7.67140e+01 1.85495e-04 DD step 24909999 load imb.: force 18.4% Step Time Lambda 24910000 498200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05767e+03 1.22818e+04 2.58838e+01 6.42207e+01 -9.04483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44841e+04 -1.51554e+04 -1.24658e+05 3.08258e+04 -9.38324e+04 Temperature Pressure (bar) Constr. rmsd 2.94863e+02 -5.94594e+01 1.93292e-04 DD step 24910499 load imb.: force 23.8% Step Time Lambda 24910500 498210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87769e+03 1.23184e+04 3.75508e+01 6.22053e+01 -9.12772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51454e+04 -1.51759e+04 -1.26303e+05 3.12406e+04 -9.50621e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 2.22360e+01 2.02028e-04 DD step 24910999 load imb.: force 22.2% Step Time Lambda 24911000 498220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92696e+03 1.21183e+04 2.33621e+01 7.14693e+01 -9.10980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49525e+04 -1.51816e+04 -1.26092e+05 3.12143e+04 -9.48778e+04 Temperature Pressure (bar) Constr. rmsd 2.98580e+02 6.65664e+01 2.01976e-04 DD step 24911499 load imb.: force 19.4% Step Time Lambda 24911500 498230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07007e+03 1.21908e+04 2.59522e+01 1.00047e+02 -9.07720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45118e+04 -1.52407e+04 -1.25138e+05 3.17740e+04 -9.33637e+04 Temperature Pressure (bar) Constr. rmsd 3.03934e+02 1.14381e+02 2.01777e-04 DD step 24911999 load imb.: force 19.0% Step Time Lambda 24912000 498240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18986e+03 1.22518e+04 2.30241e+01 4.77284e+01 -9.13740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45015e+04 -1.51680e+04 -1.25531e+05 3.10128e+04 -9.45184e+04 Temperature Pressure (bar) Constr. rmsd 2.96652e+02 6.27580e+00 1.95591e-04 DD step 24912499 load imb.: force 19.8% Step Time Lambda 24912500 498250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95194e+03 1.21768e+04 2.46546e+01 5.76043e+01 -9.05303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47778e+04 -1.51986e+04 -1.25296e+05 3.09252e+04 -9.43706e+04 Temperature Pressure (bar) Constr. rmsd 2.95814e+02 4.12346e+01 1.88700e-04 DD step 24912999 load imb.: force 20.5% Step Time Lambda 24913000 498260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98691e+03 1.20447e+04 2.61759e+01 9.06404e+01 -9.13448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46105e+04 -1.52796e+04 -1.26086e+05 3.10173e+04 -9.50691e+04 Temperature Pressure (bar) Constr. rmsd 2.96695e+02 1.01751e+02 1.80836e-04 DD step 24913499 load imb.: force 21.8% Step Time Lambda 24913500 498270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97957e+03 1.22917e+04 2.44385e+01 6.65662e+01 -9.12891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51963e+04 -1.52907e+04 -1.26414e+05 3.09381e+04 -9.54757e+04 Temperature Pressure (bar) Constr. rmsd 2.95938e+02 2.40604e+01 1.86604e-04 DD step 24913999 load imb.: force 18.1% Step Time Lambda 24914000 498280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99050e+03 1.23628e+04 3.22634e+01 4.20931e+01 -9.11516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49518e+04 -1.53898e+04 -1.26066e+05 3.13133e+04 -9.47523e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 -1.07943e+02 1.97649e-04 DD step 24914499 load imb.: force 22.3% Step Time Lambda 24914500 498290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22173e+03 1.22383e+04 1.62997e+01 6.77734e+01 -9.10747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51085e+04 -1.52976e+04 -1.25937e+05 3.10345e+04 -9.49022e+04 Temperature Pressure (bar) Constr. rmsd 2.96860e+02 1.58712e+02 1.96219e-04 DD step 24914999 load imb.: force 19.5% Step Time Lambda 24915000 498300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04974e+03 1.21535e+04 3.23767e+01 5.83747e+01 -9.11416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48580e+04 -1.52644e+04 -1.25970e+05 3.10080e+04 -9.49620e+04 Temperature Pressure (bar) Constr. rmsd 2.96606e+02 1.25639e+01 1.90446e-04 DD step 24915499 load imb.: force 21.3% Step Time Lambda 24915500 498310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08653e+03 1.23340e+04 1.92998e+01 3.71798e+01 -9.13387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49613e+04 -1.53223e+04 -1.26145e+05 3.12327e+04 -9.49126e+04 Temperature Pressure (bar) Constr. rmsd 2.98756e+02 6.08860e+01 1.86585e-04 DD step 24915999 load imb.: force 19.3% Step Time Lambda 24916000 498320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18768e+03 1.23516e+04 2.00518e+01 5.61304e+01 -9.14424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49636e+04 -1.54454e+04 -1.26236e+05 3.09172e+04 -9.53187e+04 Temperature Pressure (bar) Constr. rmsd 2.95739e+02 -3.48450e+01 1.88517e-04 DD step 24916499 load imb.: force 18.4% Step Time Lambda 24916500 498330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20241e+03 1.21809e+04 3.18049e+01 5.90834e+01 -9.14782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42754e+04 -1.51819e+04 -1.25461e+05 3.11181e+04 -9.43432e+04 Temperature Pressure (bar) Constr. rmsd 2.97660e+02 -9.22734e+00 2.06048e-04 DD step 24916999 load imb.: force 19.8% Step Time Lambda 24917000 498340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16847e+03 1.19976e+04 2.06020e+01 6.54884e+01 -9.13801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42964e+04 -1.52054e+04 -1.25630e+05 3.13600e+04 -9.42698e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 4.11057e+01 2.07176e-04 DD step 24917499 load imb.: force 23.3% Step Time Lambda 24917500 498350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09494e+03 1.19805e+04 2.54632e+01 7.57789e+01 -9.12623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45928e+04 -1.53129e+04 -1.25991e+05 3.14384e+04 -9.45529e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 7.41790e+01 1.91917e-04 DD step 24917999 load imb.: force 19.4% Step Time Lambda 24918000 498360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12869e+03 1.23444e+04 2.90379e+01 6.66588e+01 -9.14443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49868e+04 -1.52566e+04 -1.26119e+05 3.10536e+04 -9.50653e+04 Temperature Pressure (bar) Constr. rmsd 2.97043e+02 -3.38973e+01 1.95271e-04 DD step 24918499 load imb.: force 19.8% Step Time Lambda 24918500 498370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02760e+03 1.21502e+04 2.52267e+01 5.75451e+01 -9.15475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43032e+04 -1.52072e+04 -1.25797e+05 3.09535e+04 -9.48438e+04 Temperature Pressure (bar) Constr. rmsd 2.96085e+02 2.85375e-01 1.92279e-04 DD step 24918999 load imb.: force 16.9% Step Time Lambda 24919000 498380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09174e+03 1.21287e+04 3.33483e+01 5.68830e+01 -9.10916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52239e+04 -1.53650e+04 -1.26370e+05 3.09500e+04 -9.54199e+04 Temperature Pressure (bar) Constr. rmsd 2.96051e+02 2.06893e+01 1.86777e-04 DD step 24919499 load imb.: force 19.6% Step Time Lambda 24919500 498390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23841e+03 1.22839e+04 2.12571e+01 5.08477e+01 -9.18113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45009e+04 -1.52260e+04 -1.25944e+05 3.13846e+04 -9.45592e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 -8.71332e+01 1.99031e-04 DD step 24919999 load imb.: force 20.8% Step Time Lambda 24920000 498400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12874e+03 1.22491e+04 3.15278e+01 3.66821e+01 -9.14598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45756e+04 -1.52067e+04 -1.25796e+05 3.12430e+04 -9.45531e+04 Temperature Pressure (bar) Constr. rmsd 2.98854e+02 -3.54271e+01 1.83889e-04 DD step 24920499 load imb.: force 19.0% Step Time Lambda 24920500 498410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10235e+03 1.22215e+04 1.97934e+01 5.01301e+01 -9.15008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45076e+04 -1.52133e+04 -1.25828e+05 3.18293e+04 -9.39987e+04 Temperature Pressure (bar) Constr. rmsd 3.04462e+02 -5.49105e+01 1.94994e-04 DD step 24920999 load imb.: force 21.4% Step Time Lambda 24921000 498420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21270e+03 1.23390e+04 2.31196e+01 8.72950e+01 -9.14211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53080e+04 -1.51984e+04 -1.26265e+05 3.16288e+04 -9.46367e+04 Temperature Pressure (bar) Constr. rmsd 3.02545e+02 3.68984e+01 1.94019e-04 DD step 24921499 load imb.: force 19.7% Step Time Lambda 24921500 498430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96073e+03 1.22549e+04 1.87808e+01 5.96339e+01 -9.11787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42114e+04 -1.51693e+04 -1.25265e+05 3.11747e+04 -9.40906e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 1.55063e+01 2.04627e-04 DD step 24921999 load imb.: force 17.2% Step Time Lambda 24922000 498440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10092e+03 1.22757e+04 2.17212e+01 7.28906e+01 -9.19553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46779e+04 -1.53386e+04 -1.26501e+05 3.12669e+04 -9.52337e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 -2.95190e+01 1.97729e-04 DD step 24922499 load imb.: force 20.7% Step Time Lambda 24922500 498450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04885e+03 1.23975e+04 4.46910e+01 5.74304e+01 -9.10154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51982e+04 -1.54633e+04 -1.26128e+05 3.16494e+04 -9.44790e+04 Temperature Pressure (bar) Constr. rmsd 3.02742e+02 -3.37409e+01 2.05526e-04 DD step 24922999 load imb.: force 18.9% Step Time Lambda 24923000 498460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02237e+03 1.23870e+04 2.12899e+01 5.67367e+01 -9.10450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48235e+04 -1.53365e+04 -1.25718e+05 3.16407e+04 -9.40770e+04 Temperature Pressure (bar) Constr. rmsd 3.02658e+02 -7.68617e+01 2.09518e-04 DD step 24923499 load imb.: force 19.9% Step Time Lambda 24923500 498470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90129e+03 1.22413e+04 3.91794e+01 5.99059e+01 -9.09420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51263e+04 -1.51924e+04 -1.26019e+05 3.14001e+04 -9.46189e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -5.50258e+01 2.03111e-04 DD step 24923999 load imb.: force 18.2% Step Time Lambda 24924000 498480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93684e+03 1.24710e+04 2.75078e+01 6.00312e+01 -9.02808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54870e+04 -1.53134e+04 -1.25586e+05 3.15964e+04 -9.39895e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 7.88041e-01 1.95605e-04 DD step 24924499 load imb.: force 18.9% Step Time Lambda 24924500 498490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04219e+03 1.22568e+04 3.32538e+01 7.13403e+01 -9.09814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47254e+04 -1.50938e+04 -1.25397e+05 3.12287e+04 -9.41682e+04 Temperature Pressure (bar) Constr. rmsd 2.98718e+02 -1.38524e+01 2.06310e-04 DD step 24924999 load imb.: force 17.8% Step Time Lambda 24925000 498500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82228e+03 1.20855e+04 2.91357e+01 7.84277e+01 -9.09041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49415e+04 -1.50895e+04 -1.25920e+05 3.10187e+04 -9.49010e+04 Temperature Pressure (bar) Constr. rmsd 2.96709e+02 1.05397e+02 1.92758e-04 DD step 24925499 load imb.: force 15.9% Step Time Lambda 24925500 498510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17563e+03 1.20941e+04 2.38393e+01 5.85729e+01 -9.16771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44462e+04 -1.52384e+04 -1.26010e+05 3.17865e+04 -9.42231e+04 Temperature Pressure (bar) Constr. rmsd 3.04053e+02 2.10486e+01 1.99054e-04 DD step 24925999 load imb.: force 19.5% Step Time Lambda 24926000 498520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06930e+03 1.21370e+04 3.49666e+01 4.52162e+01 -9.13767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49478e+04 -1.50993e+04 -1.26137e+05 3.17844e+04 -9.43529e+04 Temperature Pressure (bar) Constr. rmsd 3.04033e+02 -1.17989e+01 1.98636e-04 DD step 24926499 load imb.: force 17.1% Step Time Lambda 24926500 498530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13632e+03 1.20680e+04 1.12422e+01 7.33576e+01 -9.14814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44883e+04 -1.51368e+04 -1.25818e+05 3.13216e+04 -9.44960e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 -2.15729e+01 2.01374e-04 DD step 24926999 load imb.: force 21.3% Step Time Lambda 24927000 498540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04617e+03 1.21096e+04 3.91979e+01 6.69349e+01 -9.14631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47537e+04 -1.51503e+04 -1.26105e+05 3.08869e+04 -9.52183e+04 Temperature Pressure (bar) Constr. rmsd 2.95448e+02 -6.98957e+01 1.95465e-04 DD step 24927499 load imb.: force 19.8% Step Time Lambda 24927500 498550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04767e+03 1.21438e+04 2.56938e+01 6.39494e+01 -9.15353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44268e+04 -1.52139e+04 -1.25895e+05 3.06161e+04 -9.52789e+04 Temperature Pressure (bar) Constr. rmsd 2.92858e+02 -1.11729e+01 1.92505e-04 DD step 24927999 load imb.: force 17.7% Step Time Lambda 24928000 498560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06961e+03 1.20846e+04 3.53010e+01 7.06254e+01 -9.13431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44637e+04 -1.51892e+04 -1.25736e+05 3.11522e+04 -9.45836e+04 Temperature Pressure (bar) Constr. rmsd 2.97986e+02 -5.91782e+01 1.98078e-04 DD step 24928499 load imb.: force 19.8% Step Time Lambda 24928500 498570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03308e+03 1.24263e+04 2.50256e+01 7.90892e+01 -9.14241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53383e+04 -1.53276e+04 -1.26526e+05 3.09938e+04 -9.55326e+04 Temperature Pressure (bar) Constr. rmsd 2.96471e+02 3.01950e+01 1.83649e-04 DD step 24928999 load imb.: force 20.3% Step Time Lambda 24929000 498580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97227e+03 1.22929e+04 3.51347e+01 9.31367e+01 -9.11264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50074e+04 -1.51936e+04 -1.25934e+05 3.13778e+04 -9.45561e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 -2.22509e+01 1.99105e-04 DD step 24929499 load imb.: force 23.4% Step Time Lambda 24929500 498590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00457e+03 1.21908e+04 3.59678e+01 4.90546e+01 -9.06866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52742e+04 -1.53450e+04 -1.26025e+05 3.15381e+04 -9.44872e+04 Temperature Pressure (bar) Constr. rmsd 3.01677e+02 -1.04009e+02 1.99499e-04 DD step 24929999 load imb.: force 26.0% Step Time Lambda 24930000 498600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02671e+03 1.22668e+04 4.46011e+01 6.59370e+01 -9.17946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47887e+04 -1.51214e+04 -1.26301e+05 3.08334e+04 -9.54672e+04 Temperature Pressure (bar) Constr. rmsd 2.94937e+02 2.45479e+01 1.82517e-04 DD step 24930499 load imb.: force 20.2% Step Time Lambda 24930500 498610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19190e+03 1.21137e+04 4.35145e+01 6.95841e+01 -9.12577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43278e+04 -1.51033e+04 -1.25270e+05 3.12806e+04 -9.39895e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 4.13627e+01 1.93771e-04 DD step 24930999 load imb.: force 17.2% Step Time Lambda 24931000 498620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86027e+03 1.20646e+04 2.93052e+01 6.00493e+01 -9.06469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48749e+04 -1.50951e+04 -1.25603e+05 3.14414e+04 -9.41614e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 1.03547e+02 1.92178e-04 DD step 24931499 load imb.: force 22.0% Step Time Lambda 24931500 498630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09598e+03 1.22968e+04 3.36256e+01 6.17713e+01 -9.12540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46591e+04 -1.52384e+04 -1.25663e+05 3.11971e+04 -9.44661e+04 Temperature Pressure (bar) Constr. rmsd 2.98416e+02 5.96503e+01 1.99498e-04 DD step 24931999 load imb.: force 19.8% Step Time Lambda 24932000 498640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04077e+03 1.22618e+04 1.99464e+01 5.68700e+01 -9.10516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45552e+04 -1.52820e+04 -1.25509e+05 3.12962e+04 -9.42132e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 6.18583e+00 2.05591e-04 DD step 24932499 load imb.: force 18.3% Step Time Lambda 24932500 498650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10473e+03 1.22193e+04 4.03907e+01 6.59682e+01 -9.21532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46094e+04 -1.52067e+04 -1.26539e+05 3.12309e+04 -9.53081e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 2.96559e+01 1.89936e-04 DD step 24932999 load imb.: force 20.2% Step Time Lambda 24933000 498660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26109e+03 1.21857e+04 4.10232e+01 6.66465e+01 -9.11013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45077e+04 -1.53839e+04 -1.25438e+05 3.13600e+04 -9.40785e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 -5.89158e+01 2.05983e-04 DD step 24933499 load imb.: force 22.5% Step Time Lambda 24933500 498670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97548e+03 1.21743e+04 2.64170e+01 7.21294e+01 -9.02414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49850e+04 -1.52059e+04 -1.25184e+05 3.12918e+04 -9.38922e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 7.38402e+01 1.97154e-04 DD step 24933999 load imb.: force 19.7% Step Time Lambda 24934000 498680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24129e+03 1.20241e+04 5.21668e+01 5.25443e+01 -9.12863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46872e+04 -1.52463e+04 -1.25850e+05 3.15164e+04 -9.43333e+04 Temperature Pressure (bar) Constr. rmsd 3.01470e+02 4.39079e+01 2.08716e-04 DD step 24934499 load imb.: force 19.3% Step Time Lambda 24934500 498690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24111e+03 1.23170e+04 3.81818e+01 4.95744e+01 -9.09397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57806e+04 -1.55560e+04 -1.26630e+05 3.17215e+04 -9.49088e+04 Temperature Pressure (bar) Constr. rmsd 3.03432e+02 1.58130e+01 2.04184e-04 DD step 24934999 load imb.: force 17.5% Step Time Lambda 24935000 498700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22051e+03 1.23735e+04 4.87286e+01 4.64132e+01 -9.15272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45327e+04 -1.52449e+04 -1.25616e+05 3.12624e+04 -9.43534e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 -2.37000e+01 2.05599e-04 DD step 24935499 load imb.: force 19.0% Step Time Lambda 24935500 498710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11448e+03 1.21812e+04 3.53437e+01 5.82345e+01 -9.12150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48925e+04 -1.50992e+04 -1.25817e+05 3.17030e+04 -9.41143e+04 Temperature Pressure (bar) Constr. rmsd 3.03254e+02 1.49349e+01 2.04589e-04 DD step 24935999 load imb.: force 19.6% Step Time Lambda 24936000 498720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20029e+03 1.22380e+04 3.78445e+01 5.83504e+01 -9.08758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49640e+04 -1.52346e+04 -1.25540e+05 3.13185e+04 -9.42214e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 3.69985e+01 1.95164e-04 DD step 24936499 load imb.: force 20.1% Step Time Lambda 24936500 498730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10330e+03 1.23021e+04 3.25422e+01 5.67846e+01 -9.13588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46402e+04 -1.52856e+04 -1.25790e+05 3.07460e+04 -9.50438e+04 Temperature Pressure (bar) Constr. rmsd 2.94101e+02 -2.19891e+00 1.83156e-04 DD step 24936999 load imb.: force 19.7% Step Time Lambda 24937000 498740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84707e+03 1.22757e+04 3.62921e+01 4.75988e+01 -9.13179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47507e+04 -1.52850e+04 -1.26147e+05 3.13457e+04 -9.48012e+04 Temperature Pressure (bar) Constr. rmsd 2.99837e+02 2.24647e+01 1.98181e-04 DD step 24937499 load imb.: force 18.1% Step Time Lambda 24937500 498750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15564e+03 1.22950e+04 2.60165e+01 5.35317e+01 -9.10067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47673e+04 -1.53162e+04 -1.25560e+05 3.12616e+04 -9.42984e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 -1.08644e+02 1.89384e-04 DD step 24937999 load imb.: force 17.8% Step Time Lambda 24938000 498760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36631e+03 1.21335e+04 2.43611e+01 5.98601e+01 -9.10748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45782e+04 -1.51908e+04 -1.25260e+05 3.20967e+04 -9.31630e+04 Temperature Pressure (bar) Constr. rmsd 3.07021e+02 -3.71778e+01 2.07366e-04 DD step 24938499 load imb.: force 20.5% Step Time Lambda 24938500 498770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07447e+03 1.24293e+04 3.91362e+01 5.81465e+01 -9.07813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55316e+04 -1.53737e+04 -1.26086e+05 3.14413e+04 -9.46442e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 -1.88763e+01 1.99484e-04 DD step 24938999 load imb.: force 20.0% Step Time Lambda 24939000 498780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13088e+03 1.24644e+04 3.66202e+01 5.91593e+01 -9.03966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54291e+04 -1.53119e+04 -1.25446e+05 3.14045e+04 -9.40420e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 1.73787e+01 2.03499e-04 DD step 24939499 load imb.: force 21.4% Step Time Lambda 24939500 498790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04288e+03 1.22439e+04 2.28233e+01 5.81915e+01 -9.10375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48290e+04 -1.52855e+04 -1.25784e+05 3.10632e+04 -9.47210e+04 Temperature Pressure (bar) Constr. rmsd 2.97135e+02 2.43398e+00 2.00879e-04 DD step 24939999 load imb.: force 19.1% Step Time Lambda 24940000 498800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11516e+03 1.24182e+04 4.36563e+01 8.58844e+01 -9.13733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51294e+04 -1.53707e+04 -1.26211e+05 3.15873e+04 -9.46232e+04 Temperature Pressure (bar) Constr. rmsd 3.02148e+02 3.39056e+01 1.89668e-04 DD step 24940499 load imb.: force 18.7% Step Time Lambda 24940500 498810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02326e+03 1.21851e+04 2.44473e+01 5.55384e+01 -9.13783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47168e+04 -1.52315e+04 -1.26038e+05 3.15474e+04 -9.44908e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 -1.86018e+01 2.03323e-04 DD step 24940999 load imb.: force 22.5% Step Time Lambda 24941000 498820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91593e+03 1.22705e+04 3.96264e+01 5.12882e+01 -9.12998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44148e+04 -1.52554e+04 -1.25693e+05 3.13040e+04 -9.43886e+04 Temperature Pressure (bar) Constr. rmsd 2.99438e+02 -4.74710e+01 2.01685e-04 DD step 24941499 load imb.: force 17.3% Step Time Lambda 24941500 498830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05473e+03 1.21006e+04 3.70722e+01 5.97345e+01 -9.13751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43709e+04 -1.51332e+04 -1.25627e+05 3.20235e+04 -9.36036e+04 Temperature Pressure (bar) Constr. rmsd 3.06320e+02 5.08767e+01 1.99062e-04 DD step 24941999 load imb.: force 20.3% Step Time Lambda 24942000 498840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87522e+03 1.20381e+04 2.18295e+01 6.81721e+01 -9.11596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43300e+04 -1.50320e+04 -1.25518e+05 3.10521e+04 -9.44661e+04 Temperature Pressure (bar) Constr. rmsd 2.97029e+02 -6.91993e+00 1.96543e-04 DD step 24942499 load imb.: force 19.2% Step Time Lambda 24942500 498850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14480e+03 1.21533e+04 2.70965e+01 4.29679e+01 -9.08522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47185e+04 -1.52478e+04 -1.25450e+05 3.10733e+04 -9.43771e+04 Temperature Pressure (bar) Constr. rmsd 2.97231e+02 -6.81014e+01 1.86927e-04 DD step 24942999 load imb.: force 21.0% Step Time Lambda 24943000 498860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10961e+03 1.22093e+04 2.19683e+01 6.27628e+01 -9.14807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49976e+04 -1.53335e+04 -1.26408e+05 3.12663e+04 -9.51419e+04 Temperature Pressure (bar) Constr. rmsd 2.99078e+02 1.22206e+01 1.93286e-04 DD step 24943499 load imb.: force 17.5% Step Time Lambda 24943500 498870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81455e+03 1.21450e+04 3.92176e+01 4.82650e+01 -9.11784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48671e+04 -1.51217e+04 -1.26120e+05 3.17495e+04 -9.43706e+04 Temperature Pressure (bar) Constr. rmsd 3.03700e+02 -5.44583e+01 2.06965e-04 DD step 24943999 load imb.: force 17.6% Step Time Lambda 24944000 498880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95645e+03 1.22924e+04 2.07721e+01 5.42373e+01 -9.08564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49045e+04 -1.52216e+04 -1.25659e+05 3.13755e+04 -9.42832e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 -8.13206e+00 1.87602e-04 DD step 24944499 load imb.: force 16.8% Step Time Lambda 24944500 498890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16578e+03 1.24293e+04 2.72356e+01 7.43341e+01 -9.18809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50446e+04 -1.53648e+04 -1.26594e+05 3.12637e+04 -9.53299e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 1.68076e+01 2.12831e-04 DD step 24944999 load imb.: force 18.5% Step Time Lambda 24945000 498900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93640e+03 1.22320e+04 3.68375e+01 6.35987e+01 -9.11340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45416e+04 -1.51719e+04 -1.25579e+05 3.15012e+04 -9.40773e+04 Temperature Pressure (bar) Constr. rmsd 3.01324e+02 -1.36068e+02 1.96729e-04 DD step 24945499 load imb.: force 20.5% Step Time Lambda 24945500 498910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03531e+03 1.19983e+04 2.32756e+01 4.39506e+01 -9.07921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53415e+04 -1.51416e+04 -1.26174e+05 3.18982e+04 -9.42761e+04 Temperature Pressure (bar) Constr. rmsd 3.05122e+02 1.29068e+02 1.96435e-04 DD step 24945999 load imb.: force 20.6% Step Time Lambda 24946000 498920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01540e+03 1.21310e+04 2.96607e+01 7.43734e+01 -9.13316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44891e+04 -1.51377e+04 -1.25708e+05 3.10486e+04 -9.46595e+04 Temperature Pressure (bar) Constr. rmsd 2.96995e+02 -3.14080e+01 1.93446e-04 DD step 24946499 load imb.: force 20.9% Step Time Lambda 24946500 498930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81646e+03 1.23154e+04 3.19822e+01 5.86183e+01 -9.05946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50115e+04 -1.52202e+04 -1.25604e+05 3.17699e+04 -9.38339e+04 Temperature Pressure (bar) Constr. rmsd 3.03894e+02 4.77660e+01 2.04214e-04 DD step 24946999 load imb.: force 17.9% Step Time Lambda 24947000 498940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95640e+03 1.24755e+04 2.32643e+01 6.39460e+01 -9.11571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53873e+04 -1.53961e+04 -1.26421e+05 3.17644e+04 -9.46570e+04 Temperature Pressure (bar) Constr. rmsd 3.03842e+02 -2.37987e+01 1.87358e-04 DD step 24947499 load imb.: force 19.2% Step Time Lambda 24947500 498950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22527e+03 1.20816e+04 2.89023e+01 4.41744e+01 -9.17423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43190e+04 -1.51136e+04 -1.25795e+05 3.17012e+04 -9.40937e+04 Temperature Pressure (bar) Constr. rmsd 3.03238e+02 5.46842e+01 1.93342e-04 DD step 24947999 load imb.: force 18.6% Step Time Lambda 24948000 498960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25654e+03 1.20875e+04 3.21015e+01 4.95352e+01 -9.11836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46845e+04 -1.53502e+04 -1.25793e+05 3.16486e+04 -9.41440e+04 Temperature Pressure (bar) Constr. rmsd 3.02734e+02 1.31537e+01 1.97447e-04 DD step 24948499 load imb.: force 20.0% Step Time Lambda 24948500 498970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06303e+03 1.22751e+04 3.11404e+01 6.08261e+01 -9.12001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46084e+04 -1.53352e+04 -1.25714e+05 3.11990e+04 -9.45145e+04 Temperature Pressure (bar) Constr. rmsd 2.98434e+02 -3.14974e+01 2.06413e-04 DD step 24948999 load imb.: force 18.7% Step Time Lambda 24949000 498980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16771e+03 1.21210e+04 2.95421e+01 5.07835e+01 -9.10188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45336e+04 -1.53176e+04 -1.25501e+05 3.13588e+04 -9.41423e+04 Temperature Pressure (bar) Constr. rmsd 2.99962e+02 3.08855e+01 2.01979e-04 DD step 24949499 load imb.: force 18.4% Step Time Lambda 24949500 498990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03955e+03 1.23186e+04 2.16517e+01 6.02788e+01 -9.10512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48112e+04 -1.52084e+04 -1.25631e+05 3.13283e+04 -9.43024e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 -7.18364e+01 2.03583e-04 DD step 24949999 load imb.: force 18.8% Step Time Lambda 24950000 499000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02911e+03 1.21721e+04 1.58754e+01 6.75946e+01 -9.11886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48246e+04 -1.51910e+04 -1.25920e+05 3.14291e+04 -9.44905e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 -3.58189e+01 1.86500e-04 DD step 24950499 load imb.: force 19.3% Step Time Lambda 24950500 499010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24994e+03 1.20528e+04 2.66298e+01 5.49948e+01 -9.09270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51074e+04 -1.52048e+04 -1.25855e+05 3.14948e+04 -9.43600e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 2.76330e+01 1.94740e-04 DD step 24950999 load imb.: force 17.7% Step Time Lambda 24951000 499020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22837e+03 1.20098e+04 2.62945e+01 5.01671e+01 -9.09322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42901e+04 -1.52016e+04 -1.25109e+05 3.19825e+04 -9.31267e+04 Temperature Pressure (bar) Constr. rmsd 3.05928e+02 -1.32646e+02 1.93010e-04 DD step 24951499 load imb.: force 18.2% Step Time Lambda 24951500 499030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08932e+03 1.24659e+04 2.51147e+01 4.85159e+01 -9.14891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54977e+04 -1.53959e+04 -1.26754e+05 3.09379e+04 -9.58159e+04 Temperature Pressure (bar) Constr. rmsd 2.95937e+02 2.71361e-01 1.95264e-04 DD step 24951999 load imb.: force 19.7% Step Time Lambda 24952000 499040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97275e+03 1.20657e+04 3.08951e+01 7.65994e+01 -9.14794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41579e+04 -1.51185e+04 -1.25610e+05 3.12009e+04 -9.44090e+04 Temperature Pressure (bar) Constr. rmsd 2.98452e+02 -3.56409e+01 1.95245e-04 DD step 24952499 load imb.: force 16.6% Step Time Lambda 24952500 499050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06983e+03 1.21510e+04 1.89125e+01 6.33794e+01 -9.14584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50908e+04 -1.52314e+04 -1.26477e+05 3.14662e+04 -9.50111e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 4.09800e+01 1.98885e-04 DD step 24952999 load imb.: force 19.9% Step Time Lambda 24953000 499060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18472e+03 1.21721e+04 3.41941e+01 7.19169e+01 -9.06574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.53281e+04 -1.25426e+05 3.13657e+04 -9.40605e+04 Temperature Pressure (bar) Constr. rmsd 3.00029e+02 1.00733e+02 2.02856e-04 DD step 24953499 load imb.: force 22.1% Step Time Lambda 24953500 499070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11296e+03 1.20212e+04 3.06928e+01 8.02585e+01 -9.10747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45639e+04 -1.51351e+04 -1.25529e+05 3.19485e+04 -9.35801e+04 Temperature Pressure (bar) Constr. rmsd 3.05603e+02 -3.73809e+01 1.90832e-04 DD step 24953999 load imb.: force 20.1% Step Time Lambda 24954000 499080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00176e+03 1.23917e+04 2.13370e+01 6.21480e+01 -9.15169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50309e+04 -1.52281e+04 -1.26299e+05 3.16697e+04 -9.46292e+04 Temperature Pressure (bar) Constr. rmsd 3.02936e+02 -5.13775e+00 1.98520e-04 DD step 24954499 load imb.: force 17.2% Step Time Lambda 24954500 499090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25012e+03 1.22741e+04 3.98685e+01 7.61594e+01 -9.08104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52856e+04 -1.53630e+04 -1.25819e+05 3.17238e+04 -9.40949e+04 Temperature Pressure (bar) Constr. rmsd 3.03454e+02 5.06126e+01 1.98840e-04 DD step 24954999 load imb.: force 18.3% Step Time Lambda 24955000 499100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19902e+03 1.24525e+04 1.60994e+01 4.34883e+01 -9.13471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57861e+04 -1.54781e+04 -1.26900e+05 3.16181e+04 -9.52822e+04 Temperature Pressure (bar) Constr. rmsd 3.02443e+02 1.92978e+01 2.05307e-04 DD step 24955499 load imb.: force 19.9% Step Time Lambda 24955500 499110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00146e+03 1.21928e+04 3.86737e+01 5.15812e+01 -9.17024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42038e+04 -1.52456e+04 -1.25867e+05 3.11126e+04 -9.47546e+04 Temperature Pressure (bar) Constr. rmsd 2.97607e+02 7.54112e+00 1.95776e-04 DD step 24955999 load imb.: force 17.8% Step Time Lambda 24956000 499120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92642e+03 1.21275e+04 2.38096e+01 4.68883e+01 -9.11395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44933e+04 -1.52236e+04 -1.25732e+05 3.14422e+04 -9.42895e+04 Temperature Pressure (bar) Constr. rmsd 3.00760e+02 -1.09876e+01 1.92385e-04 DD step 24956499 load imb.: force 21.9% Step Time Lambda 24956500 499130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12047e+03 1.22779e+04 3.61537e+01 7.52397e+01 -9.16812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45562e+04 -1.52588e+04 -1.25986e+05 3.12131e+04 -9.47732e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 -1.71442e+01 1.95236e-04 DD step 24956999 load imb.: force 18.4% Step Time Lambda 24957000 499140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03055e+03 1.23070e+04 3.31397e+01 6.77182e+01 -9.13048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48848e+04 -1.53258e+04 -1.26077e+05 3.09711e+04 -9.51059e+04 Temperature Pressure (bar) Constr. rmsd 2.96253e+02 -7.84588e+00 1.95646e-04 DD step 24957499 load imb.: force 17.4% Step Time Lambda 24957500 499150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10845e+03 1.18529e+04 4.92253e+01 5.48032e+01 -9.15142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42083e+04 -1.50295e+04 -1.25687e+05 3.15205e+04 -9.41660e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 -3.15297e+00 2.14104e-04 DD step 24957999 load imb.: force 18.2% Step Time Lambda 24958000 499160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81160e+03 1.23958e+04 3.72939e+01 4.81116e+01 -9.17900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.52035e+04 -1.26480e+05 3.05938e+04 -9.58864e+04 Temperature Pressure (bar) Constr. rmsd 2.92645e+02 -6.79574e+00 1.93846e-04 DD step 24958499 load imb.: force 18.6% Step Time Lambda 24958500 499170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28544e+03 1.20760e+04 3.92040e+01 6.60688e+01 -9.14329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47726e+04 -1.52075e+04 -1.25946e+05 3.13527e+04 -9.45936e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 -1.19471e+01 1.93904e-04 DD step 24958999 load imb.: force 17.4% Step Time Lambda 24959000 499180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09941e+03 1.20647e+04 2.84328e+01 5.77354e+01 -9.09912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53629e+04 -1.51904e+04 -1.26294e+05 3.20405e+04 -9.42537e+04 Temperature Pressure (bar) Constr. rmsd 3.06483e+02 9.72970e+01 2.03856e-04 DD step 24959499 load imb.: force 19.6% Step Time Lambda 24959500 499190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89801e+03 1.23611e+04 2.03276e+01 4.77667e+01 -9.16033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51769e+04 -1.53446e+04 -1.26798e+05 3.14825e+04 -9.53151e+04 Temperature Pressure (bar) Constr. rmsd 3.01145e+02 7.70719e+01 1.95035e-04 DD step 24959999 load imb.: force 22.3% Step Time Lambda 24960000 499200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16469e+03 1.22686e+04 3.21279e+01 4.49752e+01 -9.10721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51305e+04 -1.52645e+04 -1.25957e+05 3.13412e+04 -9.46154e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -1.07629e+02 1.96088e-04 DD step 24960499 load imb.: force 19.1% Step Time Lambda 24960500 499210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03641e+03 1.22231e+04 3.29879e+01 6.49665e+01 -9.15518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43696e+04 -1.51624e+04 -1.25726e+05 3.15231e+04 -9.42031e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 -3.72093e+00 2.02559e-04 DD step 24960999 load imb.: force 20.7% Step Time Lambda 24961000 499220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27975e+03 1.22001e+04 3.46186e+01 4.45118e+01 -9.16825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49747e+04 -1.52642e+04 -1.26362e+05 3.13773e+04 -9.49850e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 -7.81794e+01 1.93338e-04 DD step 24961499 load imb.: force 19.1% Step Time Lambda 24961500 499230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92033e+03 1.22938e+04 4.48211e+01 5.29599e+01 -9.19288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47560e+04 -1.52546e+04 -1.26628e+05 3.18277e+04 -9.47999e+04 Temperature Pressure (bar) Constr. rmsd 3.04447e+02 -1.07381e+02 1.98043e-04 DD step 24961999 load imb.: force 18.9% Step Time Lambda 24962000 499240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03519e+03 1.22388e+04 3.21978e+01 5.13249e+01 -9.06827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52723e+04 -1.53591e+04 -1.25957e+05 3.13220e+04 -9.46346e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 4.05243e+01 2.02078e-04 DD step 24962499 load imb.: force 16.9% Step Time Lambda 24962500 499250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35358e+03 1.22433e+04 3.58969e+01 7.14655e+01 -9.14225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45069e+04 -1.54253e+04 -1.25650e+05 3.14416e+04 -9.42088e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 2.14651e+01 1.99554e-04 DD step 24962999 load imb.: force 19.2% Step Time Lambda 24963000 499260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17142e+03 1.21144e+04 3.20269e+01 5.56175e+01 -9.15942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45668e+04 -1.52976e+04 -1.26085e+05 3.16323e+04 -9.44529e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 -3.87648e+01 1.91797e-04 DD step 24963499 load imb.: force 18.1% Step Time Lambda 24963500 499270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99791e+03 1.22952e+04 2.90134e+01 5.01282e+01 -9.11273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48530e+04 -1.51942e+04 -1.25802e+05 3.17072e+04 -9.40951e+04 Temperature Pressure (bar) Constr. rmsd 3.03295e+02 4.73671e+00 2.00599e-04 DD step 24963999 load imb.: force 17.1% Step Time Lambda 24964000 499280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96304e+03 1.21563e+04 2.40968e+01 5.01386e+01 -9.10847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51153e+04 -1.52338e+04 -1.26240e+05 3.15945e+04 -9.46458e+04 Temperature Pressure (bar) Constr. rmsd 3.02217e+02 3.60464e+01 1.90189e-04 DD step 24964499 load imb.: force 22.7% Step Time Lambda 24964500 499290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00076e+03 1.21983e+04 1.16238e+01 5.20471e+01 -9.15402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51286e+04 -1.52737e+04 -1.26680e+05 3.17624e+04 -9.49175e+04 Temperature Pressure (bar) Constr. rmsd 3.03823e+02 -2.21852e+00 2.03239e-04 DD step 24964999 load imb.: force 21.7% Step Time Lambda 24965000 499300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92371e+03 1.23555e+04 2.67550e+01 6.29825e+01 -9.12875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57671e+04 -1.51531e+04 -1.26839e+05 3.11161e+04 -9.57225e+04 Temperature Pressure (bar) Constr. rmsd 2.97641e+02 1.33074e+00 2.05441e-04 DD step 24965499 load imb.: force 17.4% Step Time Lambda 24965500 499310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32008e+03 1.19279e+04 3.76462e+01 6.31729e+01 -9.11349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43605e+04 -1.50694e+04 -1.25216e+05 3.13032e+04 -9.39128e+04 Temperature Pressure (bar) Constr. rmsd 2.99430e+02 1.01016e+01 1.92931e-04 DD step 24965999 load imb.: force 25.0% Step Time Lambda 24966000 499320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09695e+03 1.25089e+04 2.88129e+01 6.34245e+01 -9.12671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53666e+04 -1.53936e+04 -1.26329e+05 3.14220e+04 -9.49072e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 -4.24470e+01 1.96755e-04 DD step 24966499 load imb.: force 18.9% Step Time Lambda 24966500 499330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18883e+03 1.21821e+04 3.38834e+01 5.94166e+01 -9.10289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51590e+04 -1.52639e+04 -1.25988e+05 3.19343e+04 -9.40533e+04 Temperature Pressure (bar) Constr. rmsd 3.05467e+02 9.56952e+01 1.98792e-04 DD step 24966999 load imb.: force 20.8% Step Time Lambda 24967000 499340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14100e+03 1.21961e+04 2.39215e+01 6.17002e+01 -9.12881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50898e+04 -1.54323e+04 -1.26387e+05 3.15310e+04 -9.48565e+04 Temperature Pressure (bar) Constr. rmsd 3.01609e+02 -3.23460e+01 1.98104e-04 DD step 24967499 load imb.: force 18.0% Step Time Lambda 24967500 499350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01451e+03 1.21004e+04 3.53505e+01 6.51584e+01 -9.05671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54659e+04 -1.53063e+04 -1.26124e+05 3.15553e+04 -9.45685e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 7.31021e+01 1.88201e-04 DD step 24967999 load imb.: force 21.1% Step Time Lambda 24968000 499360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09521e+03 1.22865e+04 1.84686e+01 5.63523e+01 -9.09082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52631e+04 -1.53171e+04 -1.26032e+05 3.17230e+04 -9.43089e+04 Temperature Pressure (bar) Constr. rmsd 3.03446e+02 4.14913e+01 2.03032e-04 DD step 24968499 load imb.: force 19.3% Step Time Lambda 24968500 499370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06563e+03 1.21427e+04 2.10576e+01 6.42878e+01 -9.20807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43623e+04 -1.52009e+04 -1.26350e+05 3.17004e+04 -9.46497e+04 Temperature Pressure (bar) Constr. rmsd 3.03230e+02 8.77516e+01 2.00444e-04 DD step 24968999 load imb.: force 20.1% Step Time Lambda 24969000 499380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06720e+03 1.20809e+04 2.91598e+01 5.75124e+01 -9.13228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49859e+04 -1.52820e+04 -1.26356e+05 3.13009e+04 -9.50551e+04 Temperature Pressure (bar) Constr. rmsd 2.99408e+02 2.11550e+01 1.85892e-04 DD step 24969499 load imb.: force 19.8% Step Time Lambda 24969500 499390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09675e+03 1.22320e+04 2.56546e+01 6.85734e+01 -9.10843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53094e+04 -1.53563e+04 -1.26327e+05 3.11031e+04 -9.52240e+04 Temperature Pressure (bar) Constr. rmsd 2.97516e+02 9.17978e+00 1.78693e-04 DD step 24969999 load imb.: force 19.3% Step Time Lambda 24970000 499400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09247e+03 1.23505e+04 2.61282e+01 4.17293e+01 -9.15606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49555e+04 -1.53210e+04 -1.26326e+05 3.14311e+04 -9.48951e+04 Temperature Pressure (bar) Constr. rmsd 3.00654e+02 5.54428e+01 1.97938e-04 DD step 24970499 load imb.: force 23.7% Step Time Lambda 24970500 499410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15216e+03 1.22709e+04 2.51626e+01 7.20148e+01 -9.11660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48666e+04 -1.52710e+04 -1.25783e+05 3.11387e+04 -9.46447e+04 Temperature Pressure (bar) Constr. rmsd 2.97857e+02 4.32605e+00 2.02077e-04 DD step 24970999 load imb.: force 17.2% Step Time Lambda 24971000 499420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10251e+03 1.21405e+04 2.15948e+01 7.80775e+01 -9.11652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45709e+04 -1.52573e+04 -1.25651e+05 3.13014e+04 -9.43493e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 -2.18616e+01 1.82001e-04 DD step 24971499 load imb.: force 20.9% Step Time Lambda 24971500 499430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20377e+03 1.21389e+04 1.83847e+01 7.13279e+01 -9.10251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54636e+04 -1.54006e+04 -1.26457e+05 3.13238e+04 -9.51332e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 9.32885e+01 1.90523e-04 DD step 24971999 load imb.: force 21.5% Step Time Lambda 24972000 499440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14071e+03 1.21141e+04 2.93382e+01 4.52239e+01 -9.09924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49062e+04 -1.52422e+04 -1.25811e+05 3.13672e+04 -9.44442e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 4.26464e+01 1.96176e-04 DD step 24972499 load imb.: force 19.3% Step Time Lambda 24972500 499450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96584e+03 1.23465e+04 3.51968e+01 5.03671e+01 -9.07908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47404e+04 -1.52211e+04 -1.25354e+05 3.11726e+04 -9.41817e+04 Temperature Pressure (bar) Constr. rmsd 2.98182e+02 7.34891e+01 1.92609e-04 DD step 24972999 load imb.: force 23.6% Step Time Lambda 24973000 499460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96087e+03 1.24551e+04 2.92303e+01 6.18874e+01 -9.13645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55372e+04 -1.53269e+04 -1.26722e+05 3.13285e+04 -9.53931e+04 Temperature Pressure (bar) Constr. rmsd 2.99672e+02 6.76621e+01 1.79597e-04 DD step 24973499 load imb.: force 19.6% Step Time Lambda 24973500 499470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23634e+03 1.20809e+04 1.99215e+01 5.80208e+01 -9.10613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45584e+04 -1.52325e+04 -1.25457e+05 3.12093e+04 -9.42478e+04 Temperature Pressure (bar) Constr. rmsd 2.98532e+02 3.15916e+01 1.88814e-04 DD step 24973999 load imb.: force 19.0% Step Time Lambda 24974000 499480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15439e+03 1.21850e+04 3.40835e+01 6.26248e+01 -9.10769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49634e+04 -1.52810e+04 -1.25885e+05 3.14596e+04 -9.44256e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 2.40386e+01 1.99363e-04 DD step 24974499 load imb.: force 20.5% Step Time Lambda 24974500 499490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15158e+03 1.22395e+04 4.58090e+01 5.86901e+01 -9.12417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49905e+04 -1.52202e+04 -1.25957e+05 3.09696e+04 -9.49873e+04 Temperature Pressure (bar) Constr. rmsd 2.96239e+02 7.33151e+00 2.10200e-04 DD step 24974999 load imb.: force 18.4% Step Time Lambda 24975000 499500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92022e+03 1.24773e+04 1.67981e+01 5.49547e+01 -9.11310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50986e+04 -1.52592e+04 -1.26020e+05 3.13556e+04 -9.46640e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 -1.67608e+01 1.95534e-04 DD step 24975499 load imb.: force 18.2% Step Time Lambda 24975500 499510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25630e+03 1.21862e+04 3.06207e+01 5.74967e+01 -9.13731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46735e+04 -1.51474e+04 -1.25663e+05 3.15077e+04 -9.41556e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 -1.04500e+02 2.00697e-04 DD step 24975999 load imb.: force 18.0% Step Time Lambda 24976000 499520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95340e+03 1.20559e+04 2.04390e+01 4.88126e+01 -9.11529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41848e+04 -1.52330e+04 -1.25492e+05 3.16105e+04 -9.38818e+04 Temperature Pressure (bar) Constr. rmsd 3.02370e+02 3.34667e+01 1.94705e-04 DD step 24976499 load imb.: force 22.7% Step Time Lambda 24976500 499530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02400e+03 1.23789e+04 2.55468e+01 9.59905e+01 -9.10748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48793e+04 -1.53764e+04 -1.25806e+05 3.16536e+04 -9.41524e+04 Temperature Pressure (bar) Constr. rmsd 3.02782e+02 -9.97932e+00 1.94878e-04 DD step 24976999 load imb.: force 17.1% Step Time Lambda 24977000 499540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93936e+03 1.20349e+04 3.32341e+01 5.86984e+01 -9.04483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43261e+04 -1.50320e+04 -1.24740e+05 3.13392e+04 -9.34011e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 -8.11786e+01 1.86276e-04 DD step 24977499 load imb.: force 20.9% Step Time Lambda 24977500 499550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96027e+03 1.23169e+04 4.52714e+01 4.96675e+01 -9.13381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48840e+04 -1.53578e+04 -1.26208e+05 3.11718e+04 -9.50361e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 8.73690e+01 1.95582e-04 DD step 24977999 load imb.: force 20.1% Step Time Lambda 24978000 499560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04812e+03 1.23202e+04 3.08200e+01 5.30124e+01 -9.13653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50754e+04 -1.52873e+04 -1.26276e+05 3.17728e+04 -9.45030e+04 Temperature Pressure (bar) Constr. rmsd 3.03923e+02 1.62739e+01 1.91621e-04 DD step 24978499 load imb.: force 20.3% Step Time Lambda 24978500 499570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04235e+03 1.21067e+04 3.41878e+01 5.59550e+01 -9.14117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49457e+04 -1.51925e+04 -1.26311e+05 3.17042e+04 -9.46066e+04 Temperature Pressure (bar) Constr. rmsd 3.03266e+02 8.70787e+00 1.96020e-04 DD step 24978999 load imb.: force 23.4% Step Time Lambda 24979000 499580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90534e+03 1.21423e+04 2.36501e+01 4.61504e+01 -9.14248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47058e+04 -1.51906e+04 -1.26204e+05 3.12112e+04 -9.49925e+04 Temperature Pressure (bar) Constr. rmsd 2.98551e+02 -3.69801e+01 1.91841e-04 DD step 24979499 load imb.: force 18.6% Step Time Lambda 24979500 499590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92972e+03 1.19155e+04 2.86384e+01 5.60111e+01 -9.10748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47663e+04 -1.52630e+04 -1.26174e+05 3.13922e+04 -9.47821e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 3.26337e+01 1.90621e-04 DD step 24979999 load imb.: force 19.7% Step Time Lambda 24980000 499600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01514e+03 1.22162e+04 3.88671e+01 6.40681e+01 -9.09036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44574e+04 -1.53066e+04 -1.25333e+05 3.13135e+04 -9.40197e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 2.25413e-01 1.92085e-04 DD step 24980499 load imb.: force 20.0% Step Time Lambda 24980500 499610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03239e+03 1.21434e+04 2.84979e+01 8.18469e+01 -9.10521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49596e+04 -1.52953e+04 -1.26021e+05 3.15750e+04 -9.44459e+04 Temperature Pressure (bar) Constr. rmsd 3.02030e+02 -2.81929e+01 1.91645e-04 DD step 24980999 load imb.: force 19.2% Step Time Lambda 24981000 499620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96338e+03 1.20607e+04 2.60643e+01 8.18564e+01 -9.11674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46137e+04 -1.53290e+04 -1.25978e+05 3.18630e+04 -9.41151e+04 Temperature Pressure (bar) Constr. rmsd 3.04785e+02 2.92741e+01 2.04223e-04 DD step 24981499 load imb.: force 22.4% Step Time Lambda 24981500 499630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22603e+03 1.21381e+04 2.23062e+01 5.26604e+01 -9.14354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51534e+04 -1.53569e+04 -1.26507e+05 3.13367e+04 -9.51699e+04 Temperature Pressure (bar) Constr. rmsd 2.99751e+02 1.30537e+02 2.04220e-04 DD step 24981999 load imb.: force 19.7% Step Time Lambda 24982000 499640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14864e+03 1.21045e+04 2.57446e+01 6.44732e+01 -9.14041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36677e+04 -1.52980e+04 -1.25027e+05 3.16968e+04 -9.33297e+04 Temperature Pressure (bar) Constr. rmsd 3.03196e+02 -6.48075e+01 1.95035e-04 DD step 24982499 load imb.: force 17.2% Step Time Lambda 24982500 499650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17963e+03 1.22384e+04 2.73707e+01 5.26946e+01 -9.08805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53271e+04 -1.53370e+04 -1.26047e+05 3.19626e+04 -9.40840e+04 Temperature Pressure (bar) Constr. rmsd 3.05737e+02 5.30425e+01 1.99535e-04 DD step 24982999 load imb.: force 22.1% Step Time Lambda 24983000 499660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05822e+03 1.20979e+04 3.51942e+01 8.45900e+01 -9.11627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49594e+04 -1.52046e+04 -1.26051e+05 3.16455e+04 -9.44053e+04 Temperature Pressure (bar) Constr. rmsd 3.02705e+02 -1.84446e+01 2.08934e-04 DD step 24983499 load imb.: force 18.2% Step Time Lambda 24983500 499670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10140e+03 1.20800e+04 2.84002e+01 6.76599e+01 -9.11408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44817e+04 -1.52706e+04 -1.25616e+05 3.13309e+04 -9.42847e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 -6.17574e+01 1.98408e-04 DD step 24983999 load imb.: force 20.5% Step Time Lambda 24984000 499680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84590e+03 1.23652e+04 2.02723e+01 6.53173e+01 -9.13540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48530e+04 -1.52684e+04 -1.26179e+05 3.14140e+04 -9.47648e+04 Temperature Pressure (bar) Constr. rmsd 3.00490e+02 -8.58242e+01 1.99296e-04 DD step 24984499 load imb.: force 18.7% Step Time Lambda 24984500 499690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96193e+03 1.19605e+04 1.89941e+01 7.49258e+01 -9.14665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44179e+04 -1.49521e+04 -1.25820e+05 3.18210e+04 -9.39991e+04 Temperature Pressure (bar) Constr. rmsd 3.04384e+02 1.91606e+01 1.95675e-04 DD step 24984999 load imb.: force 20.1% Step Time Lambda 24985000 499700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19420e+03 1.23378e+04 2.52510e+01 5.45572e+01 -9.16497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49213e+04 -1.53624e+04 -1.26322e+05 3.15742e+04 -9.47474e+04 Temperature Pressure (bar) Constr. rmsd 3.02023e+02 -8.40819e+01 1.98136e-04 DD step 24985499 load imb.: force 19.0% Step Time Lambda 24985500 499710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16174e+03 1.21459e+04 3.10888e+01 5.18056e+01 -9.13771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53068e+04 -1.52851e+04 -1.26579e+05 3.09362e+04 -9.56423e+04 Temperature Pressure (bar) Constr. rmsd 2.95920e+02 -4.85679e+00 2.03094e-04 DD step 24985999 load imb.: force 17.6% Step Time Lambda 24986000 499720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13357e+03 1.21673e+04 2.54480e+01 7.05851e+01 -9.12581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45070e+04 -1.52581e+04 -1.25626e+05 3.11834e+04 -9.44428e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 -1.12526e+02 1.94101e-04 DD step 24986499 load imb.: force 18.7% Step Time Lambda 24986500 499730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04912e+03 1.20830e+04 3.85431e+01 7.83536e+01 -9.14358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50518e+04 -1.51976e+04 -1.26436e+05 3.16376e+04 -9.47985e+04 Temperature Pressure (bar) Constr. rmsd 3.02629e+02 2.01211e+01 1.83417e-04 DD step 24986999 load imb.: force 16.7% Step Time Lambda 24987000 499740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29085e+03 1.24041e+04 3.29673e+01 6.25625e+01 -9.12134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50256e+04 -1.53694e+04 -1.25818e+05 3.15855e+04 -9.42324e+04 Temperature Pressure (bar) Constr. rmsd 3.02131e+02 2.91878e+01 1.88337e-04 DD step 24987499 load imb.: force 16.2% Step Time Lambda 24987500 499750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07849e+03 1.23231e+04 2.70762e+01 8.45930e+01 -9.14715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55161e+04 -1.53385e+04 -1.26813e+05 3.10043e+04 -9.58085e+04 Temperature Pressure (bar) Constr. rmsd 2.96572e+02 -1.51743e+01 1.97379e-04 DD step 24987999 load imb.: force 23.9% Step Time Lambda 24988000 499760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13156e+03 1.22207e+04 2.47641e+01 3.99963e+01 -9.12318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47555e+04 -1.52920e+04 -1.25862e+05 3.12490e+04 -9.46133e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 -4.49728e+00 1.85145e-04 DD step 24988499 load imb.: force 17.6% Step Time Lambda 24988500 499770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04065e+03 1.19080e+04 2.16085e+01 5.62051e+01 -9.16204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44111e+04 -1.50456e+04 -1.26051e+05 3.15983e+04 -9.44524e+04 Temperature Pressure (bar) Constr. rmsd 3.02254e+02 3.06356e+01 1.97700e-04 DD step 24988999 load imb.: force 20.2% Step Time Lambda 24989000 499780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85154e+03 1.22278e+04 3.22214e+01 5.45777e+01 -9.10377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43858e+04 -1.51982e+04 -1.25456e+05 3.15360e+04 -9.39195e+04 Temperature Pressure (bar) Constr. rmsd 3.01657e+02 -1.96704e+01 2.10318e-04 DD step 24989499 load imb.: force 17.0% Step Time Lambda 24989500 499790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05077e+03 1.21148e+04 2.02782e+01 5.36180e+01 -9.11602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49196e+04 -1.51966e+04 -1.26037e+05 3.19984e+04 -9.40386e+04 Temperature Pressure (bar) Constr. rmsd 3.06080e+02 7.68815e+00 1.92032e-04 DD step 24989999 load imb.: force 18.4% Step Time Lambda 24990000 499800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26421e+03 1.22252e+04 4.49584e+01 6.80483e+01 -9.13890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45923e+04 -1.53390e+04 -1.25718e+05 3.13995e+04 -9.43183e+04 Temperature Pressure (bar) Constr. rmsd 3.00351e+02 -5.39078e-01 1.92235e-04 DD step 24990499 load imb.: force 17.1% Step Time Lambda 24990500 499810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95882e+03 1.23048e+04 3.24214e+01 5.47426e+01 -9.10281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47823e+04 -1.51744e+04 -1.25634e+05 3.14391e+04 -9.41950e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 -2.55935e+01 2.04558e-04 DD step 24990999 load imb.: force 17.8% Step Time Lambda 24991000 499820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31919e+03 1.19202e+04 2.01355e+01 5.45751e+01 -9.14636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45192e+04 -1.52427e+04 -1.25911e+05 3.15486e+04 -9.43628e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 -3.51284e+01 2.01332e-04 DD step 24991499 load imb.: force 18.1% Step Time Lambda 24991500 499830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33383e+03 1.20398e+04 2.04736e+01 6.04326e+01 -9.13224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45955e+04 -1.51212e+04 -1.25585e+05 3.18582e+04 -9.37264e+04 Temperature Pressure (bar) Constr. rmsd 3.04739e+02 -7.20518e+01 2.07663e-04 DD step 24991999 load imb.: force 18.2% Step Time Lambda 24992000 499840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15798e+03 1.23918e+04 1.60604e+01 6.43165e+01 -9.15425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51556e+04 -1.53272e+04 -1.26395e+05 3.09449e+04 -9.54502e+04 Temperature Pressure (bar) Constr. rmsd 2.96003e+02 4.85597e+01 2.03415e-04 DD step 24992499 load imb.: force 20.3% Step Time Lambda 24992500 499850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10598e+03 1.22920e+04 2.86223e+01 5.13286e+01 -9.13060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52436e+04 -1.53427e+04 -1.26414e+05 3.09423e+04 -9.54719e+04 Temperature Pressure (bar) Constr. rmsd 2.95979e+02 5.39919e+01 1.82048e-04 DD step 24992999 load imb.: force 17.7% Step Time Lambda 24993000 499860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04246e+03 1.22852e+04 2.08949e+01 5.87772e+01 -9.08268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47650e+04 -1.53332e+04 -1.25518e+05 3.17597e+04 -9.37580e+04 Temperature Pressure (bar) Constr. rmsd 3.03797e+02 -8.40155e+00 1.86722e-04 DD step 24993499 load imb.: force 17.5% Step Time Lambda 24993500 499870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10846e+03 1.24429e+04 2.97750e+01 5.06706e+01 -9.11834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53042e+04 -1.53055e+04 -1.26161e+05 3.11160e+04 -9.50454e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 3.38894e+01 1.80770e-04 DD step 24993999 load imb.: force 17.6% Step Time Lambda 24994000 499880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08198e+03 1.20700e+04 3.09404e+01 6.10287e+01 -9.11618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46006e+04 -1.52799e+04 -1.25798e+05 3.09951e+04 -9.48032e+04 Temperature Pressure (bar) Constr. rmsd 2.96483e+02 -7.64183e+00 1.94594e-04 DD step 24994499 load imb.: force 18.9% Step Time Lambda 24994500 499890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02543e+03 1.22982e+04 2.84089e+01 6.92827e+01 -9.17274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50143e+04 -1.52527e+04 -1.26573e+05 3.16554e+04 -9.49178e+04 Temperature Pressure (bar) Constr. rmsd 3.02799e+02 2.33373e+01 1.89516e-04 DD step 24994999 load imb.: force 16.3% Step Time Lambda 24995000 499900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05725e+03 1.20266e+04 3.23373e+01 5.37412e+01 -9.10327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50532e+04 -1.52102e+04 -1.26126e+05 3.15825e+04 -9.45437e+04 Temperature Pressure (bar) Constr. rmsd 3.02102e+02 4.99763e+01 2.15371e-04 DD step 24995499 load imb.: force 18.5% Step Time Lambda 24995500 499910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99232e+03 1.22484e+04 3.12842e+01 7.49439e+01 -9.13234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47670e+04 -1.52881e+04 -1.26032e+05 3.08171e+04 -9.52144e+04 Temperature Pressure (bar) Constr. rmsd 2.94781e+02 4.78001e+00 1.95530e-04 DD step 24995999 load imb.: force 18.2% Step Time Lambda 24996000 499920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05832e+03 1.23853e+04 3.07442e+01 4.64967e+01 -9.11855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55323e+04 -1.53931e+04 -1.26590e+05 3.10393e+04 -9.55508e+04 Temperature Pressure (bar) Constr. rmsd 2.96906e+02 -3.94336e+01 1.92819e-04 DD step 24996499 load imb.: force 20.1% Step Time Lambda 24996500 499930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97263e+03 1.21141e+04 3.07593e+01 4.16612e+01 -9.14855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46479e+04 -1.52029e+04 -1.26177e+05 3.14157e+04 -9.47614e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 3.71534e+01 1.94060e-04 DD step 24996999 load imb.: force 20.8% Step Time Lambda 24997000 499940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87934e+03 1.22634e+04 2.66943e+01 4.57691e+01 -9.17206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41544e+04 -1.50813e+04 -1.25741e+05 3.12633e+04 -9.44777e+04 Temperature Pressure (bar) Constr. rmsd 2.99049e+02 -2.64486e+01 1.99621e-04 DD step 24997499 load imb.: force 19.3% Step Time Lambda 24997500 499950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86356e+03 1.20397e+04 2.59300e+01 6.95625e+01 -9.13290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44759e+04 -1.51525e+04 -1.25959e+05 3.18352e+04 -9.41234e+04 Temperature Pressure (bar) Constr. rmsd 3.04520e+02 -2.55643e-01 2.05422e-04 DD step 24997999 load imb.: force 22.3% Step Time Lambda 24998000 499960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01012e+03 1.21676e+04 2.65985e+01 6.97965e+01 -9.12501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44922e+04 -1.51748e+04 -1.25643e+05 3.14267e+04 -9.42164e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 -2.86070e+01 1.84483e-04 DD step 24998499 load imb.: force 20.5% Step Time Lambda 24998500 499970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11938e+03 1.20702e+04 3.17700e+01 6.16350e+01 -9.19193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43655e+04 -1.51429e+04 -1.26145e+05 3.12269e+04 -9.49178e+04 Temperature Pressure (bar) Constr. rmsd 2.98701e+02 -3.39118e+01 1.89535e-04 DD step 24998999 load imb.: force 20.8% Step Time Lambda 24999000 499980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06215e+03 1.22216e+04 4.22352e+01 7.30844e+01 -9.11280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47591e+04 -1.51340e+04 -1.25622e+05 3.13073e+04 -9.43148e+04 Temperature Pressure (bar) Constr. rmsd 2.99470e+02 3.40749e+01 2.09611e-04 DD step 24999499 load imb.: force 19.5% Step Time Lambda 24999500 499990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05881e+03 1.21337e+04 2.51716e+01 6.69963e+01 -9.16177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38663e+04 -1.52080e+04 -1.25407e+05 3.15082e+04 -9.38991e+04 Temperature Pressure (bar) Constr. rmsd 3.01391e+02 -5.32061e+01 2.05273e-04 DD step 24999999 load imb.: force 21.9% Step Time Lambda 25000000 500000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18040e+03 1.22893e+04 2.36747e+01 7.90442e+01 -9.11007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50696e+04 -1.53897e+04 -1.25988e+05 3.17519e+04 -9.42357e+04 Temperature Pressure (bar) Constr. rmsd 3.03722e+02 3.63439e+01 1.91111e-04 DD step 25000499 load imb.: force 20.1% Step Time Lambda 25000500 500010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13876e+03 1.21066e+04 2.66681e+01 6.55450e+01 -9.07797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46906e+04 -1.53343e+04 -1.25467e+05 3.10632e+04 -9.44037e+04 Temperature Pressure (bar) Constr. rmsd 2.97134e+02 2.03856e+01 1.91782e-04 DD step 25000999 load imb.: force 18.9% Step Time Lambda 25001000 500020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07669e+03 1.21064e+04 3.30693e+01 7.33648e+01 -9.14902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47922e+04 -1.52147e+04 -1.26208e+05 3.13722e+04 -9.48355e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 9.68510e+01 1.94002e-04 DD step 25001499 load imb.: force 19.5% Step Time Lambda 25001500 500030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91064e+03 1.20034e+04 3.86890e+01 5.31247e+01 -9.11939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44180e+04 -1.52791e+04 -1.25885e+05 3.12343e+04 -9.46509e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 -3.87612e+01 1.97379e-04 DD step 25001999 load imb.: force 18.7% Step Time Lambda 25002000 500040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23013e+03 1.23248e+04 2.80489e+01 5.00041e+01 -9.09414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46311e+04 -1.53608e+04 -1.25300e+05 3.15614e+04 -9.37389e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 5.83462e+01 2.01607e-04 DD step 25002499 load imb.: force 18.8% Step Time Lambda 25002500 500050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12593e+03 1.20790e+04 3.07954e+01 4.19573e+01 -9.10354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45245e+04 -1.52737e+04 -1.25556e+05 3.13518e+04 -9.42041e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 -2.96535e+01 1.82770e-04 DD step 25002999 load imb.: force 18.3% Step Time Lambda 25003000 500060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18444e+03 1.22471e+04 3.56674e+01 6.25742e+01 -9.10916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50153e+04 -1.54164e+04 -1.25993e+05 3.17482e+04 -9.42452e+04 Temperature Pressure (bar) Constr. rmsd 3.03687e+02 -3.09670e+01 1.88187e-04 DD step 25003499 load imb.: force 17.8% Step Time Lambda 25003500 500070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85324e+03 1.21581e+04 1.02821e+01 5.41620e+01 -9.12145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49689e+04 -1.51445e+04 -1.26252e+05 3.12960e+04 -9.49561e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 2.52753e+01 2.00463e-04 DD step 25003999 load imb.: force 18.9% Step Time Lambda 25004000 500080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13679e+03 1.22843e+04 2.66606e+01 6.44858e+01 -9.15028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50235e+04 -1.52591e+04 -1.26273e+05 3.11184e+04 -9.51548e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 -7.48692e+01 2.12302e-04 DD step 25004499 load imb.: force 20.1% Step Time Lambda 25004500 500090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07461e+03 1.24227e+04 1.68472e+01 6.86552e+01 -9.16778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57771e+04 -1.53691e+04 -1.27241e+05 3.15728e+04 -9.56685e+04 Temperature Pressure (bar) Constr. rmsd 3.02009e+02 7.40380e+00 2.01493e-04 DD step 25004999 load imb.: force 19.5% Step Time Lambda 25005000 500100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19236e+03 1.23962e+04 2.96097e+01 4.03329e+01 -9.14083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51128e+04 -1.53927e+04 -1.26255e+05 3.17991e+04 -9.44562e+04 Temperature Pressure (bar) Constr. rmsd 3.04174e+02 1.06567e+02 2.05499e-04 DD step 25005499 load imb.: force 18.3% Step Time Lambda 25005500 500110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08512e+03 1.21706e+04 3.76602e+01 6.63871e+01 -9.13365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50929e+04 -1.51811e+04 -1.26251e+05 3.10265e+04 -9.52243e+04 Temperature Pressure (bar) Constr. rmsd 2.96783e+02 -5.27691e+01 1.96185e-04 DD step 25005999 load imb.: force 20.2% Step Time Lambda 25006000 500120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06605e+03 1.22255e+04 3.04571e+01 9.43338e+01 -9.09528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53688e+04 -1.52470e+04 -1.26152e+05 3.13921e+04 -9.47603e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 -6.72173e+01 1.90260e-04 DD step 25006499 load imb.: force 16.8% Step Time Lambda 25006500 500130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15473e+03 1.21581e+04 2.82933e+01 4.76778e+01 -9.12159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47418e+04 -1.52073e+04 -1.25776e+05 3.16273e+04 -9.41489e+04 Temperature Pressure (bar) Constr. rmsd 3.02530e+02 3.05255e+00 2.02250e-04 DD step 25006999 load imb.: force 17.1% Step Time Lambda 25007000 500140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08489e+03 1.22912e+04 3.80205e+01 6.96061e+01 -9.13698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44818e+04 -1.52264e+04 -1.25594e+05 3.11843e+04 -9.44100e+04 Temperature Pressure (bar) Constr. rmsd 2.98293e+02 -7.72441e+01 1.93133e-04 DD step 25007499 load imb.: force 17.4% Step Time Lambda 25007500 500150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14414e+03 1.20990e+04 4.23637e+01 4.41746e+01 -9.15390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47991e+04 -1.52065e+04 -1.26215e+05 3.13247e+04 -9.48903e+04 Temperature Pressure (bar) Constr. rmsd 2.99636e+02 -2.15991e+01 1.98312e-04 DD step 25007999 load imb.: force 19.4% Step Time Lambda 25008000 500160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96676e+03 1.24702e+04 2.13475e+01 6.23095e+01 -9.15236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54831e+04 -1.52727e+04 -1.26759e+05 3.14278e+04 -9.53311e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 -1.34357e+01 1.84943e-04 DD step 25008499 load imb.: force 19.2% Step Time Lambda 25008500 500170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84078e+03 1.21040e+04 2.89400e+01 7.59140e+01 -9.11122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45804e+04 -1.52892e+04 -1.25932e+05 3.15462e+04 -9.43859e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 -1.99470e+00 2.01569e-04 DD step 25008999 load imb.: force 17.5% Step Time Lambda 25009000 500180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03554e+03 1.22425e+04 1.42534e+01 6.14065e+01 -9.09537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53304e+04 -1.52742e+04 -1.26205e+05 3.14827e+04 -9.47219e+04 Temperature Pressure (bar) Constr. rmsd 3.01147e+02 1.14760e+02 1.94176e-04 DD step 25009499 load imb.: force 20.0% Step Time Lambda 25009500 500190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03906e+03 1.22901e+04 2.34142e+01 4.67768e+01 -9.12657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50198e+04 -1.52548e+04 -1.26141e+05 3.11578e+04 -9.49831e+04 Temperature Pressure (bar) Constr. rmsd 2.98040e+02 7.23558e+01 1.89678e-04 DD step 25009999 load imb.: force 18.8% Step Time Lambda 25010000 500200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02082e+03 1.22652e+04 4.89937e+01 5.63403e+01 -9.10892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46171e+04 -1.52707e+04 -1.25586e+05 3.10717e+04 -9.45139e+04 Temperature Pressure (bar) Constr. rmsd 2.97216e+02 -7.82955e+00 1.85794e-04 DD step 25010499 load imb.: force 20.3% Step Time Lambda 25010500 500210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15189e+03 1.21835e+04 2.74378e+01 5.73568e+01 -9.18425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45582e+04 -1.52489e+04 -1.26229e+05 3.15850e+04 -9.46445e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 -7.61941e+01 1.93513e-04 DD step 25010999 load imb.: force 20.2% Step Time Lambda 25011000 500220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04906e+03 1.24644e+04 3.82134e+01 4.34415e+01 -9.07420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52668e+04 -1.53700e+04 -1.25784e+05 3.09972e+04 -9.47865e+04 Temperature Pressure (bar) Constr. rmsd 2.96504e+02 1.02673e+02 2.03115e-04 DD step 25011499 load imb.: force 19.4% Step Time Lambda 25011500 500230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16874e+03 1.21952e+04 1.92549e+01 9.28484e+01 -9.10754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49263e+04 -1.52915e+04 -1.25817e+05 3.11198e+04 -9.46974e+04 Temperature Pressure (bar) Constr. rmsd 2.97676e+02 6.77042e+01 2.03550e-04 DD step 25011999 load imb.: force 17.7% Step Time Lambda 25012000 500240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10355e+03 1.19574e+04 3.18225e+01 6.83456e+01 -9.16586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42452e+04 -1.52548e+04 -1.25997e+05 3.14108e+04 -9.45867e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 -6.19592e+01 1.90355e-04 DD step 25012499 load imb.: force 16.8% Step Time Lambda 25012500 500250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03074e+03 1.22120e+04 2.96957e+01 3.11050e+01 -9.14526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51125e+04 -1.52158e+04 -1.26477e+05 3.13844e+04 -9.50930e+04 Temperature Pressure (bar) Constr. rmsd 3.00207e+02 9.58446e+01 2.02840e-04 DD step 25012999 load imb.: force 18.4% Step Time Lambda 25013000 500260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03739e+03 1.21441e+04 4.72980e+01 4.13861e+01 -9.18355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44116e+04 -1.51916e+04 -1.26169e+05 3.11124e+04 -9.50561e+04 Temperature Pressure (bar) Constr. rmsd 2.97605e+02 2.66230e+01 1.99427e-04 DD step 25013499 load imb.: force 18.9% Step Time Lambda 25013500 500270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01594e+03 1.22585e+04 2.61804e+01 6.57929e+01 -9.15576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48947e+04 -1.53285e+04 -1.26414e+05 3.14323e+04 -9.49821e+04 Temperature Pressure (bar) Constr. rmsd 3.00666e+02 1.83727e+00 1.96640e-04 DD step 25013999 load imb.: force 23.8% Step Time Lambda 25014000 500280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24941e+03 1.23878e+04 2.96408e+01 4.92313e+01 -9.12813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47738e+04 -1.52862e+04 -1.25625e+05 3.10704e+04 -9.45547e+04 Temperature Pressure (bar) Constr. rmsd 2.97204e+02 -5.23973e+01 1.96122e-04 DD step 25014499 load imb.: force 23.4% Step Time Lambda 25014500 500290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06598e+03 1.24570e+04 3.74398e+01 5.15980e+01 -9.09392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52944e+04 -1.53610e+04 -1.25983e+05 3.16301e+04 -9.43525e+04 Temperature Pressure (bar) Constr. rmsd 3.02557e+02 3.20106e+01 1.97011e-04 DD step 25014999 load imb.: force 16.6% Step Time Lambda 25015000 500300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07631e+03 1.25893e+04 4.32325e+01 6.20009e+01 -9.09930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52624e+04 -1.54429e+04 -1.25927e+05 3.14139e+04 -9.45135e+04 Temperature Pressure (bar) Constr. rmsd 3.00489e+02 8.47801e+01 1.95691e-04 DD step 25015499 load imb.: force 21.2% Step Time Lambda 25015500 500310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84225e+03 1.21763e+04 1.96591e+01 4.80868e+01 -9.14387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48810e+04 -1.52785e+04 -1.26512e+05 3.15869e+04 -9.49249e+04 Temperature Pressure (bar) Constr. rmsd 3.02144e+02 -6.62505e+01 2.04154e-04 DD step 25015999 load imb.: force 21.5% Step Time Lambda 25016000 500320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22407e+03 1.21966e+04 2.55268e+01 6.47169e+01 -9.11878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49981e+04 -1.52681e+04 -1.25943e+05 3.17023e+04 -9.42407e+04 Temperature Pressure (bar) Constr. rmsd 3.03248e+02 5.46919e+01 1.95993e-04 DD step 25016499 load imb.: force 18.4% Step Time Lambda 25016500 500330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96521e+03 1.21947e+04 3.46237e+01 6.66873e+01 -9.12695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45883e+04 -1.52612e+04 -1.25858e+05 3.13147e+04 -9.45430e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 1.05820e+02 1.92433e-04 DD step 25016999 load imb.: force 20.1% Step Time Lambda 25017000 500340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02648e+03 1.20520e+04 4.97086e+01 6.77681e+01 -9.12469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45197e+04 -1.51996e+04 -1.25770e+05 3.12842e+04 -9.44860e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 -1.92311e+01 1.92613e-04 DD step 25017499 load imb.: force 19.8% Step Time Lambda 25017500 500350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15431e+03 1.22260e+04 1.90674e+01 5.07810e+01 -9.09927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46483e+04 -1.51588e+04 -1.25350e+05 3.14753e+04 -9.38744e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 -4.53537e+01 1.90281e-04 DD step 25017999 load imb.: force 18.0% Step Time Lambda 25018000 500360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12346e+03 1.22878e+04 4.32741e+01 6.56382e+01 -9.11526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48368e+04 -1.52942e+04 -1.25763e+05 3.12255e+04 -9.45379e+04 Temperature Pressure (bar) Constr. rmsd 2.98688e+02 2.77439e+01 1.90079e-04 DD step 25018499 load imb.: force 20.1% Step Time Lambda 25018500 500370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99576e+03 1.23816e+04 2.81316e+01 6.88412e+01 -9.07803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48929e+04 -1.52312e+04 -1.25430e+05 3.12079e+04 -9.42221e+04 Temperature Pressure (bar) Constr. rmsd 2.98519e+02 4.16400e-02 1.92035e-04 DD step 25018999 load imb.: force 16.4% Step Time Lambda 25019000 500380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01319e+03 1.22570e+04 3.22741e+01 6.48023e+01 -9.11713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42394e+04 -1.52281e+04 -1.25272e+05 3.10545e+04 -9.42170e+04 Temperature Pressure (bar) Constr. rmsd 2.97052e+02 -8.84136e+00 1.90517e-04 DD step 25019499 load imb.: force 20.6% Step Time Lambda 25019500 500390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02169e+03 1.23777e+04 2.03838e+01 4.97808e+01 -9.13105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55141e+04 -1.53347e+04 -1.26690e+05 3.12764e+04 -9.54134e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 3.37874e+01 2.11007e-04 DD step 25019999 load imb.: force 19.2% Step Time Lambda 25020000 500400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91609e+03 1.20197e+04 2.08840e+01 6.16459e+01 -9.12799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44622e+04 -1.50867e+04 -1.25811e+05 3.12963e+04 -9.45142e+04 Temperature Pressure (bar) Constr. rmsd 2.99364e+02 -6.47844e+01 1.91715e-04 DD step 25020499 load imb.: force 23.7% Step Time Lambda 25020500 500410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15092e+03 1.22247e+04 3.01599e+01 5.51340e+01 -9.12545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48374e+04 -1.51844e+04 -1.25815e+05 3.09977e+04 -9.48176e+04 Temperature Pressure (bar) Constr. rmsd 2.96508e+02 -4.53135e+01 1.97072e-04 DD step 25020999 load imb.: force 16.8% Step Time Lambda 25021000 500420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12540e+03 1.24657e+04 2.54688e+01 5.05858e+01 -9.13150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49797e+04 -1.53416e+04 -1.25969e+05 3.12782e+04 -9.46910e+04 Temperature Pressure (bar) Constr. rmsd 2.99192e+02 5.43163e+00 2.03438e-04 DD step 25021499 load imb.: force 18.0% Step Time Lambda 25021500 500430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03153e+03 1.23182e+04 2.61063e+01 7.04839e+01 -9.18010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51094e+04 -1.53808e+04 -1.26845e+05 3.09512e+04 -9.58936e+04 Temperature Pressure (bar) Constr. rmsd 2.96064e+02 -8.77412e+00 1.96128e-04 DD step 25021999 load imb.: force 19.8% Step Time Lambda 25022000 500440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07128e+03 1.21653e+04 2.58973e+01 9.32748e+01 -9.13410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49114e+04 -1.53527e+04 -1.26249e+05 3.12511e+04 -9.49982e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 2.28625e+01 1.91357e-04 DD step 25022499 load imb.: force 17.5% Step Time Lambda 25022500 500450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21573e+03 1.24803e+04 2.88220e+01 5.39666e+01 -9.11716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55802e+04 -1.53341e+04 -1.26307e+05 3.13375e+04 -9.49697e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 4.29249e+01 1.98705e-04 DD step 25022999 load imb.: force 17.8% Step Time Lambda 25023000 500460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15439e+03 1.22442e+04 2.26988e+01 6.32262e+01 -9.12555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46089e+04 -1.52063e+04 -1.25586e+05 3.13797e+04 -9.42065e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 -6.48115e+00 2.04028e-04 DD step 25023499 load imb.: force 24.6% Step Time Lambda 25023500 500470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14967e+03 1.24395e+04 2.56901e+01 6.41081e+01 -9.14202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55805e+04 -1.54300e+04 -1.26752e+05 3.07625e+04 -9.59893e+04 Temperature Pressure (bar) Constr. rmsd 2.94258e+02 4.40043e+01 1.90136e-04 DD step 25023999 load imb.: force 19.7% Step Time Lambda 25024000 500480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13113e+03 1.22057e+04 3.20680e+01 5.57155e+01 -9.16246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52693e+04 -1.53739e+04 -1.26843e+05 3.16501e+04 -9.51931e+04 Temperature Pressure (bar) Constr. rmsd 3.02748e+02 -5.38229e+01 2.20202e-04 DD step 25024499 load imb.: force 20.2% Step Time Lambda 25024500 500490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06958e+03 1.23154e+04 3.83349e+01 6.46962e+01 -9.15674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46225e+04 -1.51649e+04 -1.25867e+05 3.14563e+04 -9.44104e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 -3.11135e+01 1.97183e-04 DD step 25024999 load imb.: force 18.3% Step Time Lambda 25025000 500500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15354e+03 1.23202e+04 2.91426e+01 6.50785e+01 -9.13060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46153e+04 -1.52198e+04 -1.25573e+05 3.14555e+04 -9.41176e+04 Temperature Pressure (bar) Constr. rmsd 3.00887e+02 6.50989e+01 1.98362e-04 DD step 25025499 load imb.: force 19.1% Step Time Lambda 25025500 500510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10148e+03 1.21041e+04 2.85948e+01 6.39722e+01 -9.12616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45766e+04 -1.51241e+04 -1.25664e+05 3.16800e+04 -9.39842e+04 Temperature Pressure (bar) Constr. rmsd 3.03034e+02 8.45866e+01 1.99470e-04 DD step 25025999 load imb.: force 20.8% Step Time Lambda 25026000 500520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15927e+03 1.24593e+04 2.33094e+01 5.75035e+01 -9.09880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56189e+04 -1.53755e+04 -1.26283e+05 3.15432e+04 -9.47398e+04 Temperature Pressure (bar) Constr. rmsd 3.01726e+02 5.51536e+01 2.11124e-04 DD step 25026499 load imb.: force 17.1% Step Time Lambda 25026500 500530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97726e+03 1.22165e+04 3.01319e+01 3.77193e+01 -9.11809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48053e+04 -1.53327e+04 -1.26057e+05 3.13670e+04 -9.46903e+04 Temperature Pressure (bar) Constr. rmsd 3.00040e+02 -1.73249e+00 2.04042e-04 DD step 25026999 load imb.: force 17.4% Step Time Lambda 25027000 500540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17159e+03 1.20270e+04 3.56432e+01 4.77605e+01 -9.14970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43454e+04 -1.50448e+04 -1.25605e+05 3.15920e+04 -9.40132e+04 Temperature Pressure (bar) Constr. rmsd 3.02193e+02 3.81394e+01 2.02197e-04 DD step 25027499 load imb.: force 18.0% Step Time Lambda 25027500 500550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95407e+03 1.24122e+04 2.47085e+01 6.06246e+01 -9.04183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53421e+04 -1.52786e+04 -1.25587e+05 3.11232e+04 -9.44643e+04 Temperature Pressure (bar) Constr. rmsd 2.97709e+02 9.11790e+01 1.91268e-04 DD step 25027999 load imb.: force 20.2% Step Time Lambda 25028000 500560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04655e+03 1.22601e+04 2.84479e+01 5.75358e+01 -9.14662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41006e+04 -1.51908e+04 -1.25365e+05 3.11819e+04 -9.41831e+04 Temperature Pressure (bar) Constr. rmsd 2.98270e+02 -8.45460e+01 1.98737e-04 DD step 25028499 load imb.: force 20.2% Step Time Lambda 25028500 500570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15600e+03 1.24029e+04 4.27641e+01 5.94302e+01 -9.12179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52653e+04 -1.53405e+04 -1.26163e+05 3.14469e+04 -9.47158e+04 Temperature Pressure (bar) Constr. rmsd 3.00804e+02 2.84892e+01 1.93791e-04 DD step 25028999 load imb.: force 20.1% Step Time Lambda 25029000 500580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14578e+03 1.23539e+04 3.07665e+01 6.90615e+01 -9.13625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52989e+04 -1.53130e+04 -1.26375e+05 3.14322e+04 -9.49426e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 9.57424e+00 1.99102e-04 DD step 25029499 load imb.: force 18.1% Step Time Lambda 25029500 500590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05713e+03 1.22868e+04 2.24935e+01 5.64107e+01 -9.14313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51580e+04 -1.53461e+04 -1.26513e+05 3.13235e+04 -9.51890e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 -3.21927e+01 1.94833e-04 DD step 25029999 load imb.: force 24.7% Step Time Lambda 25030000 500600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13364e+03 1.21627e+04 2.07636e+01 6.14253e+01 -9.13101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46408e+04 -1.52480e+04 -1.25820e+05 3.18111e+04 -9.40093e+04 Temperature Pressure (bar) Constr. rmsd 3.04289e+02 -2.33819e+01 2.00465e-04 DD step 25030499 load imb.: force 16.4% Step Time Lambda 25030500 500610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21414e+03 1.20597e+04 2.90529e+01 6.40970e+01 -9.15992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44813e+04 -1.51352e+04 -1.25849e+05 3.12905e+04 -9.45582e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 5.21660e+01 1.92262e-04 DD step 25030999 load imb.: force 18.8% Step Time Lambda 25031000 500620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27856e+03 1.21112e+04 2.01028e+01 4.99269e+01 -9.09571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49611e+04 -1.53398e+04 -1.25798e+05 3.15830e+04 -9.42153e+04 Temperature Pressure (bar) Constr. rmsd 3.02107e+02 4.55205e+01 1.94159e-04 DD step 25031499 load imb.: force 18.0% Step Time Lambda 25031500 500630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00472e+03 1.23651e+04 3.45546e+01 7.34340e+01 -9.16731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50255e+04 -1.51680e+04 -1.26389e+05 3.11592e+04 -9.52296e+04 Temperature Pressure (bar) Constr. rmsd 2.98053e+02 -5.51407e+01 1.88642e-04 DD step 25031999 load imb.: force 17.4% Step Time Lambda 25032000 500640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05727e+03 1.22497e+04 2.05972e+01 5.24682e+01 -9.10948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45271e+04 -1.51286e+04 -1.25370e+05 3.13983e+04 -9.39721e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 6.02762e+01 1.97764e-04 DD step 25032499 load imb.: force 18.3% Step Time Lambda 25032500 500650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07770e+03 1.22415e+04 2.69309e+01 6.99997e+01 -9.14962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53173e+04 -1.52758e+04 -1.26673e+05 3.11209e+04 -9.55523e+04 Temperature Pressure (bar) Constr. rmsd 2.97686e+02 -5.18073e+00 1.95270e-04 DD step 25032999 load imb.: force 16.9% Step Time Lambda 25033000 500660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94156e+03 1.22454e+04 3.07397e+01 7.18839e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52061e+04 -1.51355e+04 -1.26114e+05 3.14108e+04 -9.47033e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 2.46072e+01 1.92731e-04 DD step 25033499 load imb.: force 20.4% Step Time Lambda 25033500 500670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90106e+03 1.21032e+04 2.36821e+01 6.45930e+01 -9.13695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47819e+04 -1.51306e+04 -1.26189e+05 3.08932e+04 -9.52962e+04 Temperature Pressure (bar) Constr. rmsd 2.95508e+02 7.82176e+01 1.92657e-04 DD step 25033999 load imb.: force 18.0% Step Time Lambda 25034000 500680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02238e+03 1.20786e+04 2.43610e+01 5.02402e+01 -9.20683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45823e+04 -1.51686e+04 -1.26644e+05 3.16693e+04 -9.49742e+04 Temperature Pressure (bar) Constr. rmsd 3.02933e+02 4.54092e+01 2.00116e-04 DD step 25034499 load imb.: force 19.2% Step Time Lambda 25034500 500690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08796e+03 1.22755e+04 2.76816e+01 6.97950e+01 -9.16296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49344e+04 -1.53645e+04 -1.26468e+05 3.11032e+04 -9.53644e+04 Temperature Pressure (bar) Constr. rmsd 2.97518e+02 -3.31716e+01 1.90321e-04 DD step 25034999 load imb.: force 21.1% Step Time Lambda 25035000 500700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18428e+03 1.22337e+04 1.71750e+01 6.77278e+01 -9.05580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46082e+04 -1.53307e+04 -1.24994e+05 3.16731e+04 -9.33210e+04 Temperature Pressure (bar) Constr. rmsd 3.02968e+02 6.85767e-01 1.99975e-04 DD step 25035499 load imb.: force 20.1% Step Time Lambda 25035500 500710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94937e+03 1.23381e+04 2.59953e+01 8.62423e+01 -9.09999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50921e+04 -1.52124e+04 -1.25905e+05 3.19874e+04 -9.39173e+04 Temperature Pressure (bar) Constr. rmsd 3.05975e+02 -7.94985e+01 1.99367e-04 DD step 25035999 load imb.: force 19.3% Step Time Lambda 25036000 500720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84765e+03 1.22716e+04 3.38209e+01 6.45947e+01 -9.10106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50102e+04 -1.51966e+04 -1.26000e+05 3.14222e+04 -9.45775e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 -3.05850e+01 1.95584e-04 DD step 25036499 load imb.: force 22.0% Step Time Lambda 25036500 500730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05470e+03 1.21431e+04 1.69141e+01 5.88223e+01 -9.12125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45917e+04 -1.52114e+04 -1.25742e+05 3.10797e+04 -9.46623e+04 Temperature Pressure (bar) Constr. rmsd 2.97293e+02 -4.39844e+01 1.91044e-04 DD step 25036999 load imb.: force 18.9% Step Time Lambda 25037000 500740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23018e+03 1.22108e+04 2.57183e+01 6.93227e+01 -9.12059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45020e+04 -1.51831e+04 -1.25355e+05 3.12208e+04 -9.41342e+04 Temperature Pressure (bar) Constr. rmsd 2.98642e+02 9.49008e+01 1.89308e-04 DD step 25037499 load imb.: force 24.0% Step Time Lambda 25037500 500750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16514e+03 1.21507e+04 1.76836e+01 6.38123e+01 -9.08450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48606e+04 -1.52435e+04 -1.25552e+05 3.16903e+04 -9.38616e+04 Temperature Pressure (bar) Constr. rmsd 3.03133e+02 1.08356e+02 2.00215e-04 DD step 25037999 load imb.: force 22.3% Step Time Lambda 25038000 500760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14202e+03 1.21327e+04 1.89445e+01 7.18069e+01 -9.11281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46078e+04 -1.51250e+04 -1.25495e+05 3.10995e+04 -9.43959e+04 Temperature Pressure (bar) Constr. rmsd 2.97481e+02 -1.20449e+01 1.94237e-04 DD step 25038499 load imb.: force 19.5% Step Time Lambda 25038500 500770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01467e+03 1.22478e+04 2.82496e+01 5.23597e+01 -9.12415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55782e+04 -1.53815e+04 -1.26858e+05 3.16688e+04 -9.51893e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 3.71648e+00 2.06503e-04 DD step 25038999 load imb.: force 21.5% Step Time Lambda 25039000 500780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16234e+03 1.22519e+04 2.64861e+01 6.16105e+01 -9.09468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50268e+04 -1.54541e+04 -1.25925e+05 3.13695e+04 -9.45558e+04 Temperature Pressure (bar) Constr. rmsd 3.00064e+02 -3.33804e+01 1.99652e-04 DD step 25039499 load imb.: force 18.6% Step Time Lambda 25039500 500790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99878e+03 1.21328e+04 2.74134e+01 5.77284e+01 -9.19738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43885e+04 -1.50839e+04 -1.26230e+05 3.15070e+04 -9.47225e+04 Temperature Pressure (bar) Constr. rmsd 3.01380e+02 -3.73305e+01 1.98797e-04 DD step 25039999 load imb.: force 16.6% Step Time Lambda 25040000 500800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01996e+03 1.22027e+04 2.74912e+01 3.15756e+01 -9.18125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50116e+04 -1.52344e+04 -1.26777e+05 3.15987e+04 -9.51780e+04 Temperature Pressure (bar) Constr. rmsd 3.02257e+02 2.73769e+01 1.93187e-04 DD step 25040499 load imb.: force 19.0% Step Time Lambda 25040500 500810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01913e+03 1.23001e+04 2.52951e+01 4.68620e+01 -9.14517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52042e+04 -1.52484e+04 -1.26513e+05 3.14162e+04 -9.50968e+04 Temperature Pressure (bar) Constr. rmsd 3.00511e+02 1.67488e+01 2.04528e-04 DD step 25040999 load imb.: force 19.9% Step Time Lambda 25041000 500820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03692e+03 1.22727e+04 2.16913e+01 5.15386e+01 -9.10550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54294e+04 -1.52690e+04 -1.26371e+05 3.14779e+04 -9.48926e+04 Temperature Pressure (bar) Constr. rmsd 3.01102e+02 1.25524e+00 1.87613e-04 DD step 25041499 load imb.: force 19.1% Step Time Lambda 25041500 500830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04535e+03 1.22428e+04 2.47271e+01 4.76538e+01 -9.13787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49973e+04 -1.53326e+04 -1.26348e+05 3.11077e+04 -9.52404e+04 Temperature Pressure (bar) Constr. rmsd 2.97560e+02 -3.02735e+01 1.93430e-04 DD step 25041999 load imb.: force 19.3% Step Time Lambda 25042000 500840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05162e+03 1.23509e+04 3.24111e+01 6.72675e+01 -9.10878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53909e+04 -1.51715e+04 -1.26148e+05 3.13310e+04 -9.48171e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 -9.17639e+00 1.83343e-04 DD step 25042499 load imb.: force 22.1% Step Time Lambda 25042500 500850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12354e+03 1.21138e+04 4.56071e+01 4.65491e+01 -9.13336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44967e+04 -1.53638e+04 -1.25865e+05 3.19542e+04 -9.39105e+04 Temperature Pressure (bar) Constr. rmsd 3.05658e+02 8.42915e+01 1.98489e-04 DD step 25042999 load imb.: force 17.2% Step Time Lambda 25043000 500860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22136e+03 1.20650e+04 1.50945e+01 5.97233e+01 -9.18939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43673e+04 -1.50762e+04 -1.25976e+05 3.17536e+04 -9.42225e+04 Temperature Pressure (bar) Constr. rmsd 3.03739e+02 1.05327e+02 1.96896e-04 DD step 25043499 load imb.: force 19.7% Step Time Lambda 25043500 500870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16454e+03 1.22856e+04 2.20573e+01 5.44715e+01 -9.16299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45724e+04 -1.52634e+04 -1.25939e+05 3.10187e+04 -9.49203e+04 Temperature Pressure (bar) Constr. rmsd 2.96709e+02 -7.88722e+01 1.91915e-04 DD step 25043999 load imb.: force 20.4% Step Time Lambda 25044000 500880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92791e+03 1.23021e+04 2.25979e+01 5.21024e+01 -9.14659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48857e+04 -1.52953e+04 -1.26342e+05 3.10992e+04 -9.52430e+04 Temperature Pressure (bar) Constr. rmsd 2.97479e+02 3.34240e+01 1.89600e-04 DD step 25044499 load imb.: force 22.6% Step Time Lambda 25044500 500890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22099e+03 1.20588e+04 1.53858e+01 4.57840e+01 -9.15934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48629e+04 -1.52492e+04 -1.26365e+05 3.11256e+04 -9.52389e+04 Temperature Pressure (bar) Constr. rmsd 2.97732e+02 -4.66846e+01 1.97951e-04 DD step 25044999 load imb.: force 19.7% Step Time Lambda 25045000 500900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89157e+03 1.22831e+04 2.31754e+01 6.36829e+01 -9.15017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52597e+04 -1.53432e+04 -1.26843e+05 3.12532e+04 -9.55898e+04 Temperature Pressure (bar) Constr. rmsd 2.98952e+02 3.94028e+01 1.96715e-04 DD step 25045499 load imb.: force 21.1% Step Time Lambda 25045500 500910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00001e+03 1.21841e+04 4.30336e+01 7.07853e+01 -9.14787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44061e+04 -1.51187e+04 -1.25705e+05 3.15083e+04 -9.41971e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 2.00775e+02 1.91841e-04 DD step 25045999 load imb.: force 22.6% Step Time Lambda 25046000 500920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03723e+03 1.18739e+04 1.83162e+01 4.80197e+01 -9.12703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43726e+04 -1.51772e+04 -1.25843e+05 3.17205e+04 -9.41222e+04 Temperature Pressure (bar) Constr. rmsd 3.03422e+02 4.45649e+01 1.93362e-04 DD step 25046499 load imb.: force 19.5% Step Time Lambda 25046500 500930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00853e+03 1.21141e+04 3.01158e+01 6.57738e+01 -9.14097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47147e+04 -1.50668e+04 -1.25973e+05 3.13019e+04 -9.46708e+04 Temperature Pressure (bar) Constr. rmsd 2.99418e+02 -3.06693e+01 1.99733e-04 DD step 25046999 load imb.: force 17.6% Step Time Lambda 25047000 500940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00111e+03 1.21793e+04 2.88673e+01 6.02458e+01 -9.06772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51212e+04 -1.51616e+04 -1.25690e+05 3.10241e+04 -9.46663e+04 Temperature Pressure (bar) Constr. rmsd 2.96761e+02 -2.22179e+01 2.13001e-04 DD step 25047499 load imb.: force 18.8% Step Time Lambda 25047500 500950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92845e+03 1.22443e+04 2.41305e+01 5.56356e+01 -9.11256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44609e+04 -1.50782e+04 -1.25412e+05 3.07411e+04 -9.46711e+04 Temperature Pressure (bar) Constr. rmsd 2.94053e+02 -6.11032e+01 1.92465e-04 DD step 25047999 load imb.: force 19.3% Step Time Lambda 25048000 500960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20896e+03 1.19899e+04 2.44125e+01 5.83819e+01 -9.10386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45965e+04 -1.52993e+04 -1.25653e+05 3.22590e+04 -9.33938e+04 Temperature Pressure (bar) Constr. rmsd 3.08573e+02 1.65842e+01 2.01030e-04 DD step 25048499 load imb.: force 17.4% Step Time Lambda 25048500 500970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14258e+03 1.21869e+04 3.38145e+01 5.39050e+01 -9.10188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47532e+04 -1.53164e+04 -1.25671e+05 3.16122e+04 -9.40590e+04 Temperature Pressure (bar) Constr. rmsd 3.02386e+02 -9.80040e+01 2.04658e-04 DD step 25048999 load imb.: force 17.6% Step Time Lambda 25049000 500980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94203e+03 1.22507e+04 3.34226e+01 4.87729e+01 -9.17067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41817e+04 -1.52195e+04 -1.25833e+05 3.16832e+04 -9.41497e+04 Temperature Pressure (bar) Constr. rmsd 3.03065e+02 -9.28530e+01 2.04129e-04 DD step 25049499 load imb.: force 18.3% Step Time Lambda 25049500 500990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95155e+03 1.20961e+04 4.75050e+01 6.16729e+01 -9.14441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44896e+04 -1.51176e+04 -1.25894e+05 3.11566e+04 -9.47378e+04 Temperature Pressure (bar) Constr. rmsd 2.98028e+02 -1.71759e+01 1.91591e-04 DD step 25049999 load imb.: force 19.3% Step Time Lambda 25050000 501000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14004e+03 1.23395e+04 3.18283e+01 5.47652e+01 -9.14442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48293e+04 -1.52234e+04 -1.25931e+05 3.12114e+04 -9.47194e+04 Temperature Pressure (bar) Constr. rmsd 2.98552e+02 2.87941e+01 1.93120e-04 DD step 25050499 load imb.: force 19.0% Step Time Lambda 25050500 501010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04972e+03 1.21515e+04 2.13118e+01 6.51431e+01 -9.09772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47286e+04 -1.52279e+04 -1.25646e+05 3.09342e+04 -9.47119e+04 Temperature Pressure (bar) Constr. rmsd 2.95901e+02 -6.62804e+00 1.96240e-04 DD step 25050999 load imb.: force 23.6% Step Time Lambda 25051000 501020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40402e+03 1.22692e+04 2.51824e+01 8.32331e+01 -9.14683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47312e+04 -1.53133e+04 -1.25731e+05 3.11992e+04 -9.45320e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 5.87811e+01 2.04309e-04 DD step 25051499 load imb.: force 21.5% Step Time Lambda 25051500 501030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88585e+03 1.21531e+04 2.47775e+01 5.78722e+01 -9.07003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47558e+04 -1.51302e+04 -1.25465e+05 3.12940e+04 -9.41709e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 -4.71637e+01 1.91818e-04 DD step 25051999 load imb.: force 19.2% Step Time Lambda 25052000 501040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98678e+03 1.21531e+04 4.29616e+01 5.47366e+01 -9.09249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52101e+04 -1.51864e+04 -1.26084e+05 3.15139e+04 -9.45700e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 6.45245e+01 2.00793e-04 DD step 25052499 load imb.: force 21.4% Step Time Lambda 25052500 501050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83858e+03 1.20936e+04 3.17329e+01 6.19542e+01 -9.13149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45508e+04 -1.51499e+04 -1.25990e+05 3.15306e+04 -9.44591e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 -8.84956e+01 1.82208e-04 DD step 25052999 load imb.: force 17.0% Step Time Lambda 25053000 501060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99630e+03 1.21279e+04 2.96098e+01 7.05871e+01 -9.15845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47641e+04 -1.49946e+04 -1.26119e+05 3.11555e+04 -9.49633e+04 Temperature Pressure (bar) Constr. rmsd 2.98017e+02 -4.65934e+01 1.96560e-04 DD step 25053499 load imb.: force 23.7% Step Time Lambda 25053500 501070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08437e+03 1.22118e+04 2.41353e+01 7.32792e+01 -9.12611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51612e+04 -1.52920e+04 -1.26321e+05 3.10918e+04 -9.52287e+04 Temperature Pressure (bar) Constr. rmsd 2.97409e+02 4.28294e+01 2.01447e-04 DD step 25053999 load imb.: force 18.7% Step Time Lambda 25054000 501080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10228e+03 1.21489e+04 3.90682e+01 5.32978e+01 -9.13244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49293e+04 -1.53251e+04 -1.26235e+05 3.15600e+04 -9.46752e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 -2.13707e+01 2.07213e-04 DD step 25054499 load imb.: force 23.6% Step Time Lambda 25054500 501090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01559e+03 1.20903e+04 3.75021e+01 6.17569e+01 -9.08253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43918e+04 -1.50647e+04 -1.25077e+05 3.12223e+04 -9.38544e+04 Temperature Pressure (bar) Constr. rmsd 2.98657e+02 -2.39244e+01 1.95465e-04 DD step 25054999 load imb.: force 17.9% Step Time Lambda 25055000 501100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00839e+03 1.20796e+04 2.63255e+01 7.47241e+01 -9.06826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53767e+04 -1.54146e+04 -1.26285e+05 3.15522e+04 -9.47326e+04 Temperature Pressure (bar) Constr. rmsd 3.01812e+02 7.16467e+01 1.95393e-04 DD step 25055499 load imb.: force 21.0% Step Time Lambda 25055500 501110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07282e+03 1.25538e+04 3.20955e+01 6.67306e+01 -9.13633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53982e+04 -1.53396e+04 -1.26376e+05 3.11250e+04 -9.52506e+04 Temperature Pressure (bar) Constr. rmsd 2.97726e+02 -5.32570e+01 1.90693e-04 DD step 25055999 load imb.: force 20.6% Step Time Lambda 25056000 501120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13963e+03 1.22262e+04 2.26592e+01 4.28019e+01 -9.16823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41319e+04 -1.51932e+04 -1.25576e+05 3.08698e+04 -9.47063e+04 Temperature Pressure (bar) Constr. rmsd 2.95285e+02 2.37304e+01 1.85214e-04 DD step 25056499 load imb.: force 17.3% Step Time Lambda 25056500 501130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94176e+03 1.23490e+04 3.84636e+01 5.67435e+01 -9.07876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51825e+04 -1.52988e+04 -1.25883e+05 3.16139e+04 -9.42690e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 4.22540e+01 2.06945e-04 DD step 25056999 load imb.: force 17.5% Step Time Lambda 25057000 501140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08298e+03 1.21514e+04 2.16022e+01 9.50237e+01 -9.16859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45654e+04 -1.51759e+04 -1.26076e+05 3.10821e+04 -9.49941e+04 Temperature Pressure (bar) Constr. rmsd 2.97316e+02 -2.88316e+01 2.00337e-04 DD step 25057499 load imb.: force 19.7% Step Time Lambda 25057500 501150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10219e+03 1.22416e+04 4.39931e+01 7.58687e+01 -9.11516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47154e+04 -1.51826e+04 -1.25586e+05 3.17036e+04 -9.38824e+04 Temperature Pressure (bar) Constr. rmsd 3.03260e+02 1.31819e+01 1.95148e-04 DD step 25057999 load imb.: force 18.6% Step Time Lambda 25058000 501160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96671e+03 1.21928e+04 4.46429e+01 5.45922e+01 -9.10195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56317e+04 -1.52847e+04 -1.26677e+05 3.06336e+04 -9.60436e+04 Temperature Pressure (bar) Constr. rmsd 2.93025e+02 -2.22271e+01 1.98071e-04 DD step 25058499 load imb.: force 19.5% Step Time Lambda 25058500 501170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09647e+03 1.22595e+04 3.79153e+01 4.97509e+01 -9.07943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47151e+04 -1.52418e+04 -1.25308e+05 3.15687e+04 -9.37389e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 -2.32309e+01 1.99185e-04 DD step 25058999 load imb.: force 24.0% Step Time Lambda 25059000 501180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96694e+03 1.25237e+04 2.03850e+01 7.18545e+01 -9.14774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51698e+04 -1.53294e+04 -1.26394e+05 3.13359e+04 -9.50579e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 5.78356e+00 1.93336e-04 DD step 25059499 load imb.: force 19.5% Step Time Lambda 25059500 501190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19950e+03 1.22988e+04 3.29866e+01 4.67463e+01 -9.10686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47358e+04 -1.53240e+04 -1.25550e+05 3.12675e+04 -9.42829e+04 Temperature Pressure (bar) Constr. rmsd 2.99089e+02 -1.44503e+01 2.02352e-04 DD step 25059999 load imb.: force 20.3% Step Time Lambda 25060000 501200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06025e+03 1.21152e+04 1.88977e+01 6.83371e+01 -9.01822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49466e+04 -1.51339e+04 -1.25000e+05 3.17430e+04 -9.32570e+04 Temperature Pressure (bar) Constr. rmsd 3.03637e+02 1.01222e+02 2.09692e-04 DD step 25060499 load imb.: force 21.8% Step Time Lambda 25060500 501210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86095e+03 1.22820e+04 1.76198e+01 7.48911e+01 -9.10520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45978e+04 -1.51029e+04 -1.25517e+05 3.10945e+04 -9.44227e+04 Temperature Pressure (bar) Constr. rmsd 2.97434e+02 -3.64704e+01 2.01342e-04 DD step 25060999 load imb.: force 20.9% Step Time Lambda 25061000 501220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87592e+03 1.20760e+04 3.04102e+01 5.61021e+01 -9.09129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39778e+04 -1.50940e+04 -1.24946e+05 3.15700e+04 -9.33762e+04 Temperature Pressure (bar) Constr. rmsd 3.01982e+02 -1.12076e+02 1.96699e-04 DD step 25061499 load imb.: force 21.1% Step Time Lambda 25061500 501230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01748e+03 1.21752e+04 3.12810e+01 5.25498e+01 -9.07781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48139e+04 -1.52250e+04 -1.25540e+05 3.17099e+04 -9.38306e+04 Temperature Pressure (bar) Constr. rmsd 3.03320e+02 3.35885e+01 2.00287e-04 DD step 25061999 load imb.: force 17.7% Step Time Lambda 25062000 501240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16575e+03 1.21583e+04 3.72008e+01 5.91566e+01 -9.09053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43342e+04 -1.51681e+04 -1.24987e+05 3.08610e+04 -9.41262e+04 Temperature Pressure (bar) Constr. rmsd 2.95200e+02 3.17707e+01 2.09765e-04 DD step 25062499 load imb.: force 19.1% Step Time Lambda 25062500 501250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94939e+03 1.24218e+04 1.72318e+01 7.61222e+01 -9.07841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52861e+04 -1.53481e+04 -1.25954e+05 3.19408e+04 -9.40130e+04 Temperature Pressure (bar) Constr. rmsd 3.05529e+02 5.84134e+01 2.00153e-04 DD step 25062999 load imb.: force 19.9% Step Time Lambda 25063000 501260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12498e+03 1.21056e+04 3.42338e+01 6.95061e+01 -9.14643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44829e+04 -1.52020e+04 -1.25815e+05 3.11762e+04 -9.46387e+04 Temperature Pressure (bar) Constr. rmsd 2.98215e+02 -6.55557e+01 1.83226e-04 DD step 25063499 load imb.: force 19.0% Step Time Lambda 25063500 501270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95517e+03 1.21423e+04 3.03844e+01 6.70160e+01 -9.07680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46625e+04 -1.50693e+04 -1.25305e+05 3.13679e+04 -9.39371e+04 Temperature Pressure (bar) Constr. rmsd 3.00049e+02 8.85905e+01 1.84505e-04 DD step 25063999 load imb.: force 18.0% Step Time Lambda 25064000 501280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11872e+03 1.21368e+04 2.22770e+01 5.05089e+01 -9.12171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50098e+04 -1.52175e+04 -1.26116e+05 3.15589e+04 -9.45572e+04 Temperature Pressure (bar) Constr. rmsd 3.01877e+02 5.36648e+00 1.95657e-04 DD step 25064499 load imb.: force 19.9% Step Time Lambda 25064500 501290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12553e+03 1.21429e+04 2.39267e+01 6.40382e+01 -9.08608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50277e+04 -1.52515e+04 -1.25784e+05 3.15084e+04 -9.42752e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 -7.61938e+01 1.96709e-04 DD step 25064999 load imb.: force 20.0% Step Time Lambda 25065000 501300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93483e+03 1.23180e+04 2.57348e+01 5.11188e+01 -9.16478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45244e+04 -1.51035e+04 -1.25946e+05 3.14687e+04 -9.44774e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 -5.54973e+00 1.91107e-04 DD step 25065499 load imb.: force 22.3% Step Time Lambda 25065500 501310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93493e+03 1.20664e+04 2.47093e+01 6.36077e+01 -9.16033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43992e+04 -1.50900e+04 -1.26003e+05 3.18299e+04 -9.41729e+04 Temperature Pressure (bar) Constr. rmsd 3.04469e+02 -1.21031e+02 1.89519e-04 DD step 25065999 load imb.: force 21.3% Step Time Lambda 25066000 501320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06141e+03 1.21302e+04 3.98739e+01 5.31914e+01 -9.07458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43567e+04 -1.51061e+04 -1.24924e+05 3.17581e+04 -9.31659e+04 Temperature Pressure (bar) Constr. rmsd 3.03782e+02 4.74377e+01 1.95622e-04 DD step 25066499 load imb.: force 20.2% Step Time Lambda 25066500 501330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99538e+03 1.21589e+04 3.75738e+01 5.87299e+01 -9.13455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47388e+04 -1.52458e+04 -1.26080e+05 3.12366e+04 -9.48430e+04 Temperature Pressure (bar) Constr. rmsd 2.98793e+02 -1.06211e+01 1.92080e-04 DD step 25066999 load imb.: force 24.1% Step Time Lambda 25067000 501340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06513e+03 1.20643e+04 2.55433e+01 6.77024e+01 -9.10097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39016e+04 -1.51195e+04 -1.24808e+05 3.18546e+04 -9.29534e+04 Temperature Pressure (bar) Constr. rmsd 3.04705e+02 6.54480e+01 2.01029e-04 DD step 25067499 load imb.: force 22.0% Step Time Lambda 25067500 501350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95980e+03 1.22000e+04 3.24470e+01 4.92718e+01 -9.14955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48520e+04 -1.51867e+04 -1.26293e+05 3.14855e+04 -9.48073e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 -1.07949e+01 1.95772e-04 DD step 25067999 load imb.: force 21.0% Step Time Lambda 25068000 501360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10640e+03 1.22256e+04 2.35846e+01 3.83883e+01 -9.14423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42241e+04 -1.51809e+04 -1.25453e+05 3.15193e+04 -9.39341e+04 Temperature Pressure (bar) Constr. rmsd 3.01497e+02 -2.62382e+01 1.84417e-04 DD step 25068499 load imb.: force 20.2% Step Time Lambda 25068500 501370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08485e+03 1.22276e+04 2.74069e+01 4.18892e+01 -9.07113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49877e+04 -1.53397e+04 -1.25657e+05 3.10678e+04 -9.45892e+04 Temperature Pressure (bar) Constr. rmsd 2.97179e+02 7.52284e+01 2.02423e-04 DD step 25068999 load imb.: force 20.8% Step Time Lambda 25069000 501380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94318e+03 1.20749e+04 2.23312e+01 6.03012e+01 -9.12077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51049e+04 -1.51563e+04 -1.26368e+05 3.12388e+04 -9.51294e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 8.29588e+01 1.90266e-04 DD step 25069499 load imb.: force 22.0% Step Time Lambda 25069500 501390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97305e+03 1.21796e+04 1.86651e+01 5.72946e+01 -9.17595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44286e+04 -1.50557e+04 -1.26015e+05 3.14598e+04 -9.45554e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 -2.97246e+01 1.87466e-04 DD step 25069999 load imb.: force 18.6% Step Time Lambda 25070000 501400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94032e+03 1.22603e+04 2.01880e+01 6.13989e+01 -9.12824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50660e+04 -1.52852e+04 -1.26351e+05 3.14954e+04 -9.48561e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 5.76491e+01 2.05530e-04 DD step 25070499 load imb.: force 18.5% Step Time Lambda 25070500 501410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18842e+03 1.22621e+04 2.77177e+01 7.07982e+01 -9.13441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46476e+04 -1.53137e+04 -1.25756e+05 3.13974e+04 -9.43589e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 -6.28695e+01 2.04725e-04 DD step 25070999 load imb.: force 18.6% Step Time Lambda 25071000 501420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26677e+03 1.22017e+04 3.12686e+01 3.80996e+01 -9.13726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51017e+04 -1.52223e+04 -1.26159e+05 3.10140e+04 -9.51446e+04 Temperature Pressure (bar) Constr. rmsd 2.96664e+02 -2.01535e+01 2.02114e-04 DD step 25071499 load imb.: force 20.3% Step Time Lambda 25071500 501430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09443e+03 1.20980e+04 4.49565e+01 8.44659e+01 -9.16362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46918e+04 -1.53414e+04 -1.26348e+05 3.07159e+04 -9.56316e+04 Temperature Pressure (bar) Constr. rmsd 2.93812e+02 4.36047e+01 1.96562e-04 DD step 25071999 load imb.: force 21.6% Step Time Lambda 25072000 501440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36748e+03 1.21292e+04 4.09026e+01 6.16483e+01 -9.14246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47383e+04 -1.52740e+04 -1.25838e+05 3.12387e+04 -9.45990e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 -2.22630e+01 1.94798e-04 DD step 25072499 load imb.: force 20.5% Step Time Lambda 25072500 501450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20165e+03 1.23119e+04 2.66040e+01 5.78268e+01 -9.11038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54013e+04 -1.53571e+04 -1.26264e+05 3.13905e+04 -9.48737e+04 Temperature Pressure (bar) Constr. rmsd 3.00265e+02 1.85557e+00 2.09051e-04 DD step 25072999 load imb.: force 18.8% Step Time Lambda 25073000 501460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11684e+03 1.22679e+04 2.02443e+01 5.05424e+01 -9.15036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47459e+04 -1.52993e+04 -1.26093e+05 3.14129e+04 -9.46804e+04 Temperature Pressure (bar) Constr. rmsd 3.00479e+02 2.78175e+01 1.97381e-04 DD step 25073499 load imb.: force 19.5% Step Time Lambda 25073500 501470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17839e+03 1.22034e+04 2.64200e+01 7.72530e+01 -9.15898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44089e+04 -1.52063e+04 -1.25719e+05 3.19074e+04 -9.38121e+04 Temperature Pressure (bar) Constr. rmsd 3.05210e+02 -4.79179e+01 1.92846e-04 DD step 25073999 load imb.: force 17.7% Step Time Lambda 25074000 501480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06931e+03 1.21793e+04 2.39747e+01 5.17641e+01 -9.14335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48651e+04 -1.53898e+04 -1.26364e+05 3.13014e+04 -9.50627e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 -6.91294e+00 1.95130e-04 DD step 25074499 load imb.: force 19.0% Step Time Lambda 25074500 501490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08467e+03 1.23297e+04 3.06108e+01 8.73836e+01 -9.06459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52995e+04 -1.53033e+04 -1.25716e+05 3.14261e+04 -9.42903e+04 Temperature Pressure (bar) Constr. rmsd 3.00605e+02 -5.43560e+01 1.93655e-04 DD step 25074999 load imb.: force 20.6% Step Time Lambda 25075000 501500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33603e+03 1.24298e+04 3.25375e+01 6.32520e+01 -9.13228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56635e+04 -1.55652e+04 -1.26690e+05 3.15498e+04 -9.51400e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 5.91429e+01 2.04735e-04 DD step 25075499 load imb.: force 22.1% Step Time Lambda 25075500 501510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23221e+03 1.22369e+04 3.01111e+01 7.43213e+01 -9.13532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49150e+04 -1.52933e+04 -1.25988e+05 3.09863e+04 -9.50017e+04 Temperature Pressure (bar) Constr. rmsd 2.96399e+02 -6.27084e+01 1.88210e-04 DD step 25075999 load imb.: force 18.1% Step Time Lambda 25076000 501520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99377e+03 1.20712e+04 2.25675e+01 6.69779e+01 -9.07236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49695e+04 -1.50613e+04 -1.25600e+05 3.14903e+04 -9.41096e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 4.72636e+01 1.98974e-04 DD step 25076499 load imb.: force 20.3% Step Time Lambda 25076500 501530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05526e+03 1.20574e+04 3.65660e+01 5.39453e+01 -9.08291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43779e+04 -1.50451e+04 -1.25049e+05 3.12034e+04 -9.38456e+04 Temperature Pressure (bar) Constr. rmsd 2.98476e+02 -1.55659e+01 1.95994e-04 DD step 25076999 load imb.: force 18.9% Step Time Lambda 25077000 501540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99543e+03 1.22969e+04 2.18793e+01 4.16094e+01 -9.05569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47980e+04 -1.51648e+04 -1.25164e+05 3.13006e+04 -9.38633e+04 Temperature Pressure (bar) Constr. rmsd 2.99406e+02 2.24012e+01 2.01306e-04 DD step 25077499 load imb.: force 22.1% Step Time Lambda 25077500 501550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99716e+03 1.23202e+04 3.30263e+01 6.07384e+01 -9.13102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47919e+04 -1.52230e+04 -1.25914e+05 3.14387e+04 -9.44752e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 4.73092e-01 1.95219e-04 DD step 25077999 load imb.: force 23.8% Step Time Lambda 25078000 501560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04126e+03 1.22186e+04 2.65468e+01 5.81272e+01 -9.14147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43294e+04 -1.51263e+04 -1.25526e+05 3.11212e+04 -9.44046e+04 Temperature Pressure (bar) Constr. rmsd 2.97690e+02 -1.29808e+01 1.87991e-04 DD step 25078499 load imb.: force 19.8% Step Time Lambda 25078500 501570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82400e+03 1.22455e+04 3.74993e+01 5.53650e+01 -9.09683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46820e+04 -1.51913e+04 -1.25679e+05 3.17712e+04 -9.39082e+04 Temperature Pressure (bar) Constr. rmsd 3.03907e+02 2.68907e+01 2.06721e-04 DD step 25078999 load imb.: force 20.0% Step Time Lambda 25079000 501580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05762e+03 1.23497e+04 4.92106e+01 6.07196e+01 -9.09710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46441e+04 -1.53592e+04 -1.25457e+05 3.15019e+04 -9.39550e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 -7.20803e+01 2.01729e-04 DD step 25079499 load imb.: force 20.4% Step Time Lambda 25079500 501590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02746e+03 1.23966e+04 1.96312e+01 6.11343e+01 -9.09502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50099e+04 -1.52923e+04 -1.25747e+05 3.11487e+04 -9.45988e+04 Temperature Pressure (bar) Constr. rmsd 2.97952e+02 5.67067e-01 1.88567e-04 DD step 25079999 load imb.: force 17.2% Step Time Lambda 25080000 501600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17730e+03 1.24261e+04 3.20910e+01 6.18258e+01 -9.11140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51292e+04 -1.52891e+04 -1.25835e+05 3.17202e+04 -9.41147e+04 Temperature Pressure (bar) Constr. rmsd 3.03420e+02 6.66582e+01 1.85558e-04 DD step 25080499 load imb.: force 18.9% Step Time Lambda 25080500 501610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04370e+03 1.21615e+04 4.18421e+01 4.52251e+01 -9.13938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42668e+04 -1.51170e+04 -1.25485e+05 3.11753e+04 -9.43100e+04 Temperature Pressure (bar) Constr. rmsd 2.98207e+02 7.38867e+01 1.88653e-04 DD step 25080999 load imb.: force 18.9% Step Time Lambda 25081000 501620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05379e+03 1.22343e+04 3.70278e+01 6.70197e+01 -9.12714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49375e+04 -1.52877e+04 -1.26104e+05 3.13856e+04 -9.47189e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 2.91147e+01 1.94656e-04 DD step 25081499 load imb.: force 23.0% Step Time Lambda 25081500 501630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04562e+03 1.21975e+04 3.18803e+01 6.49712e+01 -9.13005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44903e+04 -1.51419e+04 -1.25593e+05 3.16696e+04 -9.39231e+04 Temperature Pressure (bar) Constr. rmsd 3.02935e+02 3.87127e+01 2.06119e-04 DD step 25081999 load imb.: force 20.9% Step Time Lambda 25082000 501640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05634e+03 1.22430e+04 2.66585e+01 5.92512e+01 -9.17630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46274e+04 -1.52707e+04 -1.26276e+05 3.15016e+04 -9.47743e+04 Temperature Pressure (bar) Constr. rmsd 3.01328e+02 2.29458e+01 1.94106e-04 DD step 25082499 load imb.: force 17.7% Step Time Lambda 25082500 501650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15641e+03 1.20616e+04 2.32211e+01 8.91587e+01 -9.13990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43543e+04 -1.51643e+04 -1.25587e+05 3.13655e+04 -9.42217e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 -4.52498e+01 1.95805e-04 DD step 25082999 load imb.: force 19.8% Step Time Lambda 25083000 501660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02882e+03 1.24012e+04 3.01383e+01 5.32725e+01 -9.09671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50834e+04 -1.52177e+04 -1.25755e+05 3.16171e+04 -9.41378e+04 Temperature Pressure (bar) Constr. rmsd 3.02433e+02 -1.37795e+01 2.11463e-04 DD step 25083499 load imb.: force 22.0% Step Time Lambda 25083500 501670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24616e+03 1.23107e+04 3.13800e+01 7.53237e+01 -9.14235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51388e+04 -1.55058e+04 -1.26405e+05 3.12237e+04 -9.51809e+04 Temperature Pressure (bar) Constr. rmsd 2.98670e+02 -3.58715e+01 1.90839e-04 DD step 25083999 load imb.: force 19.4% Step Time Lambda 25084000 501680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22358e+03 1.21554e+04 3.57000e+01 5.95575e+01 -9.11764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43689e+04 -1.54619e+04 -1.25533e+05 3.13933e+04 -9.41396e+04 Temperature Pressure (bar) Constr. rmsd 3.00293e+02 -9.46306e+01 2.09035e-04 DD step 25084499 load imb.: force 20.4% Step Time Lambda 25084500 501690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25005e+03 1.22786e+04 3.78930e+01 6.22032e+01 -9.18115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47361e+04 -1.52253e+04 -1.26144e+05 3.15384e+04 -9.46057e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 6.10448e+01 1.98409e-04 DD step 25084999 load imb.: force 20.1% Step Time Lambda 25085000 501700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96141e+03 1.24168e+04 2.15746e+01 5.64138e+01 -9.11995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51755e+04 -1.53220e+04 -1.26241e+05 3.14679e+04 -9.47729e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 -5.74322e+01 1.91902e-04 DD step 25085499 load imb.: force 19.3% Step Time Lambda 25085500 501710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91976e+03 1.22605e+04 2.57746e+01 7.42173e+01 -9.10435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49812e+04 -1.54516e+04 -1.26196e+05 3.13957e+04 -9.48004e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 6.48083e+01 2.00090e-04 DD step 25085999 load imb.: force 19.2% Step Time Lambda 25086000 501720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12352e+03 1.23649e+04 3.27236e+01 6.38617e+01 -9.14424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46274e+04 -1.51986e+04 -1.25683e+05 3.14668e+04 -9.42166e+04 Temperature Pressure (bar) Constr. rmsd 3.00996e+02 -3.30516e+01 1.91524e-04 DD step 25086499 load imb.: force 22.1% Step Time Lambda 25086500 501730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10650e+03 1.23503e+04 3.61805e+01 7.73459e+01 -9.12055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51286e+04 -1.53672e+04 -1.26131e+05 3.17981e+04 -9.43328e+04 Temperature Pressure (bar) Constr. rmsd 3.04164e+02 1.02098e+02 1.93204e-04 DD step 25086999 load imb.: force 19.2% Step Time Lambda 25087000 501740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01504e+03 1.25080e+04 5.33023e+01 6.62460e+01 -9.02975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53394e+04 -1.52980e+04 -1.25292e+05 3.19525e+04 -9.33397e+04 Temperature Pressure (bar) Constr. rmsd 3.05642e+02 1.45878e+01 1.94776e-04 DD step 25087499 load imb.: force 18.4% Step Time Lambda 25087500 501750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94383e+03 1.21772e+04 3.30860e+01 4.37267e+01 -9.14465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43655e+04 -1.53114e+04 -1.25926e+05 3.11489e+04 -9.47766e+04 Temperature Pressure (bar) Constr. rmsd 2.97955e+02 -9.78195e+01 1.98335e-04 DD step 25087999 load imb.: force 19.6% Step Time Lambda 25088000 501760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22600e+03 1.22941e+04 3.67449e+01 5.57467e+01 -9.06433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47372e+04 -1.53370e+04 -1.25105e+05 3.10804e+04 -9.40246e+04 Temperature Pressure (bar) Constr. rmsd 2.97299e+02 3.24345e+01 1.96188e-04 DD step 25088499 load imb.: force 21.9% Step Time Lambda 25088500 501770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03199e+03 1.23252e+04 3.25295e+01 5.82837e+01 -9.13410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50776e+04 -1.51213e+04 -1.26092e+05 3.16681e+04 -9.44237e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 3.11608e+00 2.07898e-04 DD step 25088999 load imb.: force 19.4% Step Time Lambda 25089000 501780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01558e+03 1.23884e+04 2.20111e+01 5.87919e+01 -9.14619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49629e+04 -1.52400e+04 -1.26180e+05 3.09175e+04 -9.52625e+04 Temperature Pressure (bar) Constr. rmsd 2.95741e+02 3.33661e+00 2.08799e-04 DD step 25089499 load imb.: force 23.9% Step Time Lambda 25089500 501790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88412e+03 1.21097e+04 3.31437e+01 4.96343e+01 -9.12107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45657e+04 -1.51369e+04 -1.25837e+05 3.16749e+04 -9.41617e+04 Temperature Pressure (bar) Constr. rmsd 3.02986e+02 2.62038e+01 1.91853e-04 DD step 25089999 load imb.: force 18.1% Step Time Lambda 25090000 501800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18547e+03 1.21245e+04 2.67734e+01 7.85021e+01 -9.14609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49471e+04 -1.52834e+04 -1.26276e+05 3.14906e+04 -9.47856e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 1.44652e+01 1.93038e-04 DD step 25090499 load imb.: force 19.7% Step Time Lambda 25090500 501810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05888e+03 1.21139e+04 3.77077e+01 7.68750e+01 -9.13150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44828e+04 -1.51310e+04 -1.25641e+05 3.12469e+04 -9.43945e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 -8.66427e+00 1.99193e-04 DD step 25090999 load imb.: force 24.8% Step Time Lambda 25091000 501820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98750e+03 1.22296e+04 2.60982e+01 4.97933e+01 -9.11385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48542e+04 -1.50462e+04 -1.25746e+05 3.14235e+04 -9.43224e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 -3.98770e+01 1.87875e-04 DD step 25091499 load imb.: force 20.8% Step Time Lambda 25091500 501830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90733e+03 1.21192e+04 3.80438e+01 4.97483e+01 -9.13668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47953e+04 -1.50371e+04 -1.26085e+05 3.16395e+04 -9.44454e+04 Temperature Pressure (bar) Constr. rmsd 3.02647e+02 9.57577e+01 2.11290e-04 DD step 25091999 load imb.: force 21.0% Step Time Lambda 25092000 501840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11756e+03 1.22306e+04 4.45865e+01 6.32306e+01 -9.11061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50865e+04 -1.51991e+04 -1.25936e+05 3.14325e+04 -9.45033e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 2.25000e+01 1.98673e-04 DD step 25092499 load imb.: force 22.9% Step Time Lambda 25092500 501850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03560e+03 1.23765e+04 3.50563e+01 5.79908e+01 -9.10372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55894e+04 -1.53946e+04 -1.26516e+05 3.13981e+04 -9.51179e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 -5.52617e+01 1.95909e-04 DD step 25092999 load imb.: force 19.8% Step Time Lambda 25093000 501860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01642e+03 1.23725e+04 2.33327e+01 4.52391e+01 -9.18015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44717e+04 -1.52204e+04 -1.26036e+05 3.13747e+04 -9.46614e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 7.92005e+00 1.92837e-04 DD step 25093499 load imb.: force 21.4% Step Time Lambda 25093500 501870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01022e+03 1.23196e+04 2.55747e+01 6.23653e+01 -9.11458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48490e+04 -1.53408e+04 -1.25918e+05 3.12128e+04 -9.47051e+04 Temperature Pressure (bar) Constr. rmsd 2.98566e+02 -1.07099e+01 1.96111e-04 DD step 25093999 load imb.: force 22.4% Step Time Lambda 25094000 501880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92363e+03 1.23052e+04 4.35493e+01 7.37526e+01 -9.13694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50539e+04 -1.52461e+04 -1.26323e+05 3.12757e+04 -9.50475e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 -2.67005e+01 1.97516e-04 DD step 25094499 load imb.: force 20.6% Step Time Lambda 25094500 501890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91496e+03 1.25443e+04 5.03992e+01 7.93818e+01 -9.11060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50256e+04 -1.52063e+04 -1.25749e+05 3.08469e+04 -9.49020e+04 Temperature Pressure (bar) Constr. rmsd 2.95065e+02 -2.96528e+01 1.82660e-04 DD step 25094999 load imb.: force 19.4% Step Time Lambda 25095000 501900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02643e+03 1.23057e+04 3.96066e+01 5.72070e+01 -9.06196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46824e+04 -1.51779e+04 -1.25051e+05 3.14966e+04 -9.35543e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 8.08709e+01 1.98325e-04 DD step 25095499 load imb.: force 18.2% Step Time Lambda 25095500 501910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01138e+03 1.23328e+04 5.44416e+01 6.58210e+01 -9.07969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52832e+04 -1.53386e+04 -1.25954e+05 3.09029e+04 -9.50514e+04 Temperature Pressure (bar) Constr. rmsd 2.95602e+02 6.22198e+01 1.85094e-04 DD step 25095999 load imb.: force 22.8% Step Time Lambda 25096000 501920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30592e+03 1.23331e+04 4.00683e+01 5.83268e+01 -9.14475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49813e+04 -1.53087e+04 -1.26000e+05 3.14705e+04 -9.45295e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 -2.68678e+01 1.95160e-04 DD step 25096499 load imb.: force 16.3% Step Time Lambda 25096500 501930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09719e+03 1.20955e+04 5.45279e+01 4.87217e+01 -9.13355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44680e+04 -1.52214e+04 -1.25729e+05 3.13074e+04 -9.44216e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 -2.62875e+01 1.98835e-04 DD step 25096999 load imb.: force 18.4% Step Time Lambda 25097000 501940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02173e+03 1.21194e+04 3.69975e+01 6.64239e+01 -9.20572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48826e+04 -1.50976e+04 -1.26793e+05 3.14157e+04 -9.53772e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 -7.02123e+01 1.97267e-04 DD step 25097499 load imb.: force 16.4% Step Time Lambda 25097500 501950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24152e+03 1.21354e+04 3.25981e+01 5.92268e+01 -9.17151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41638e+04 -1.52412e+04 -1.25651e+05 3.13997e+04 -9.42516e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 -1.98477e+01 1.85661e-04 DD step 25097999 load imb.: force 20.3% Step Time Lambda 25098000 501960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06396e+03 1.23882e+04 2.38540e+01 5.06876e+01 -9.09941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54306e+04 -1.53247e+04 -1.26223e+05 3.12128e+04 -9.50099e+04 Temperature Pressure (bar) Constr. rmsd 2.98566e+02 -4.30942e+01 1.81352e-04 DD step 25098499 load imb.: force 18.8% Step Time Lambda 25098500 501970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98164e+03 1.20428e+04 3.37523e+01 6.06982e+01 -9.14366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39532e+04 -1.50340e+04 -1.25305e+05 3.15295e+04 -9.37754e+04 Temperature Pressure (bar) Constr. rmsd 3.01595e+02 4.55597e+01 2.00788e-04 DD step 25098999 load imb.: force 18.3% Step Time Lambda 25099000 501980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15793e+03 1.24594e+04 2.95825e+01 6.23967e+01 -9.13366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44765e+04 -1.53890e+04 -1.25493e+05 3.13055e+04 -9.41874e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 -1.46111e+02 1.92132e-04 DD step 25099499 load imb.: force 17.7% Step Time Lambda 25099500 501990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18732e+03 1.22150e+04 3.08634e+01 4.68199e+01 -9.07919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48688e+04 -1.53027e+04 -1.25483e+05 3.15911e+04 -9.38922e+04 Temperature Pressure (bar) Constr. rmsd 3.02185e+02 -8.42751e+01 2.07291e-04 DD step 25099999 load imb.: force 19.8% Step Time Lambda 25100000 502000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10519e+03 1.23953e+04 2.17080e+01 6.91795e+01 -9.12616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48616e+04 -1.54067e+04 -1.25939e+05 3.11075e+04 -9.48311e+04 Temperature Pressure (bar) Constr. rmsd 2.97559e+02 4.18952e+01 1.83230e-04 DD step 25100499 load imb.: force 19.5% Step Time Lambda 25100500 502010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11301e+03 1.23040e+04 2.46332e+01 7.24392e+01 -9.10186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47067e+04 -1.53133e+04 -1.25524e+05 3.13186e+04 -9.42058e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 3.48189e+00 1.87732e-04 DD step 25100999 load imb.: force 17.6% Step Time Lambda 25101000 502020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07969e+03 1.22751e+04 2.74230e+01 6.72044e+01 -9.10878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43938e+04 -1.51923e+04 -1.25225e+05 3.16319e+04 -9.35926e+04 Temperature Pressure (bar) Constr. rmsd 3.02575e+02 7.13632e+01 1.99347e-04 DD step 25101499 load imb.: force 17.2% Step Time Lambda 25101500 502030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11073e+03 1.23205e+04 3.41471e+01 5.27952e+01 -9.09461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48680e+04 -1.54652e+04 -1.25761e+05 3.11955e+04 -9.45656e+04 Temperature Pressure (bar) Constr. rmsd 2.98400e+02 -1.96979e+01 2.01459e-04 DD step 25101999 load imb.: force 21.2% Step Time Lambda 25102000 502040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07061e+03 1.21694e+04 3.90796e+01 3.99414e+01 -9.17818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42582e+04 -1.50764e+04 -1.25797e+05 3.18392e+04 -9.39583e+04 Temperature Pressure (bar) Constr. rmsd 3.04557e+02 1.77473e+01 2.03793e-04 DD step 25102499 load imb.: force 22.5% Step Time Lambda 25102500 502050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95484e+03 1.22216e+04 4.41288e+01 6.43432e+01 -9.10438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44645e+04 -1.50937e+04 -1.25317e+05 3.18493e+04 -9.34677e+04 Temperature Pressure (bar) Constr. rmsd 3.04654e+02 6.76220e+00 2.03534e-04 DD step 25102999 load imb.: force 20.8% Step Time Lambda 25103000 502060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02566e+03 1.22491e+04 3.90470e+01 5.70609e+01 -9.10215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44725e+04 -1.52285e+04 -1.25352e+05 3.13118e+04 -9.40398e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 -3.80291e+01 1.97509e-04 DD step 25103499 load imb.: force 19.2% Step Time Lambda 25103500 502070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34541e+03 1.23463e+04 2.19034e+01 7.91480e+01 -9.11567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52320e+04 -1.54106e+04 -1.26007e+05 3.13990e+04 -9.46076e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 2.23471e+01 1.92607e-04 DD step 25103999 load imb.: force 22.7% Step Time Lambda 25104000 502080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19797e+03 1.25129e+04 2.62402e+01 8.04617e+01 -9.08724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50552e+04 -1.54707e+04 -1.25581e+05 3.14603e+04 -9.41205e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 6.94724e+01 1.88448e-04 DD step 25104499 load imb.: force 20.3% Step Time Lambda 25104500 502090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13920e+03 1.23312e+04 4.22312e+01 7.21971e+01 -9.09862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48039e+04 -1.53467e+04 -1.25552e+05 3.13551e+04 -9.41968e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 3.96761e+01 1.95482e-04 DD step 25104999 load imb.: force 18.5% Step Time Lambda 25105000 502100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14275e+03 1.22467e+04 2.60666e+01 7.89967e+01 -9.11616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40224e+04 -1.51779e+04 -1.24867e+05 3.16996e+04 -9.31679e+04 Temperature Pressure (bar) Constr. rmsd 3.03222e+02 5.73932e+01 2.00579e-04 DD step 25105499 load imb.: force 17.6% Step Time Lambda 25105500 502110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10081e+03 1.20879e+04 3.39143e+01 5.39461e+01 -9.10074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44899e+04 -1.51829e+04 -1.25404e+05 3.16340e+04 -9.37697e+04 Temperature Pressure (bar) Constr. rmsd 3.02594e+02 2.47925e+01 2.18566e-04 DD step 25105999 load imb.: force 21.5% Step Time Lambda 25106000 502120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08977e+03 1.20630e+04 2.91651e+01 5.39527e+01 -9.12066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48486e+04 -1.51290e+04 -1.25948e+05 3.12939e+04 -9.46544e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 6.13468e+01 1.91210e-04 DD step 25106499 load imb.: force 18.1% Step Time Lambda 25106500 502130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17619e+03 1.22261e+04 2.92614e+01 5.75897e+01 -9.12788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48069e+04 -1.52270e+04 -1.25824e+05 3.16133e+04 -9.42104e+04 Temperature Pressure (bar) Constr. rmsd 3.02397e+02 -4.87254e+01 1.98718e-04 DD step 25106999 load imb.: force 20.6% Step Time Lambda 25107000 502140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14843e+03 1.24607e+04 2.57143e+01 5.03338e+01 -9.13916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58306e+04 -1.53593e+04 -1.26896e+05 3.18237e+04 -9.50727e+04 Temperature Pressure (bar) Constr. rmsd 3.04409e+02 1.32174e+02 2.08147e-04 DD step 25107499 load imb.: force 17.9% Step Time Lambda 25107500 502150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08467e+03 1.23356e+04 2.04721e+01 6.52850e+01 -9.10504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50555e+04 -1.52941e+04 -1.25894e+05 3.13807e+04 -9.45133e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 3.50449e+01 1.94624e-04 DD step 25107999 load imb.: force 19.0% Step Time Lambda 25108000 502160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05908e+03 1.22083e+04 1.99896e+01 5.42942e+01 -9.09851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49500e+04 -1.52403e+04 -1.25834e+05 3.16791e+04 -9.41546e+04 Temperature Pressure (bar) Constr. rmsd 3.03026e+02 7.03596e+01 2.08750e-04 DD step 25108499 load imb.: force 18.4% Step Time Lambda 25108500 502170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29921e+03 1.21987e+04 3.91524e+01 6.86713e+01 -9.10410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56629e+04 -1.53607e+04 -1.26459e+05 3.12339e+04 -9.52251e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 7.59552e+01 2.04446e-04 DD step 25108999 load imb.: force 21.6% Step Time Lambda 25109000 502180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00706e+03 1.22942e+04 3.45858e+01 4.47748e+01 -9.13231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50391e+04 -1.52870e+04 -1.26269e+05 3.11161e+04 -9.51525e+04 Temperature Pressure (bar) Constr. rmsd 2.97641e+02 -1.32885e+02 1.96418e-04 DD step 25109499 load imb.: force 20.2% Step Time Lambda 25109500 502190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00739e+03 1.22751e+04 2.05179e+01 6.34809e+01 -9.09048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53209e+04 -1.52108e+04 -1.26070e+05 3.13118e+04 -9.47582e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 -3.37050e+01 1.90632e-04 DD step 25109999 load imb.: force 20.2% Step Time Lambda 25110000 502200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12043e+03 1.25013e+04 2.90508e+01 6.79835e+01 -9.19386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46304e+04 -1.54487e+04 -1.26299e+05 3.16840e+04 -9.46148e+04 Temperature Pressure (bar) Constr. rmsd 3.03073e+02 -5.27732e+01 2.00687e-04 DD step 25110499 load imb.: force 17.8% Step Time Lambda 25110500 502210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19589e+03 1.22853e+04 3.15078e+01 6.80244e+01 -9.11804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44316e+04 -1.53530e+04 -1.25384e+05 3.14383e+04 -9.39461e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 -1.01497e+02 1.96046e-04 DD step 25110999 load imb.: force 18.5% Step Time Lambda 25111000 502220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11930e+03 1.21939e+04 3.44953e+01 6.64181e+01 -9.09603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49207e+04 -1.53970e+04 -1.25864e+05 3.13097e+04 -9.45542e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 1.43392e+01 1.88551e-04 DD step 25111499 load imb.: force 18.5% Step Time Lambda 25111500 502230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21706e+03 1.21455e+04 4.03504e+01 7.63010e+01 -9.11597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43707e+04 -1.51570e+04 -1.25208e+05 3.14081e+04 -9.38001e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 -8.60584e+01 1.93778e-04 DD step 25111999 load imb.: force 24.1% Step Time Lambda 25112000 502240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01441e+03 1.23498e+04 3.59246e+01 7.22890e+01 -9.06870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48089e+04 -1.52052e+04 -1.25229e+05 3.14777e+04 -9.37510e+04 Temperature Pressure (bar) Constr. rmsd 3.01099e+02 1.23061e+02 2.03784e-04 DD step 25112499 load imb.: force 20.2% Step Time Lambda 25112500 502250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09790e+03 1.21947e+04 2.76174e+01 8.03558e+01 -9.11081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49612e+04 -1.52803e+04 -1.25949e+05 3.15285e+04 -9.44204e+04 Temperature Pressure (bar) Constr. rmsd 3.01585e+02 7.74901e+01 1.86134e-04 DD step 25112999 load imb.: force 19.6% Step Time Lambda 25113000 502260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17156e+03 1.20707e+04 2.31266e+01 6.76788e+01 -9.18287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41560e+04 -1.50807e+04 -1.25732e+05 3.10170e+04 -9.47153e+04 Temperature Pressure (bar) Constr. rmsd 2.96693e+02 -5.68572e+01 1.87507e-04 DD step 25113499 load imb.: force 23.6% Step Time Lambda 25113500 502270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09939e+03 1.23989e+04 2.39374e+01 6.74063e+01 -9.10488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48589e+04 -1.53049e+04 -1.25623e+05 3.10578e+04 -9.45653e+04 Temperature Pressure (bar) Constr. rmsd 2.97083e+02 -3.70545e+01 1.95110e-04 DD step 25113999 load imb.: force 19.3% Step Time Lambda 25114000 502280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03764e+03 1.22051e+04 3.00495e+01 4.22248e+01 -9.13657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45734e+04 -1.52064e+04 -1.25831e+05 3.11218e+04 -9.47087e+04 Temperature Pressure (bar) Constr. rmsd 2.97696e+02 -9.46038e-01 1.90118e-04 DD step 25114499 load imb.: force 19.7% Step Time Lambda 25114500 502290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00672e+03 1.22639e+04 3.20406e+01 4.92647e+01 -9.11146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46358e+04 -1.51646e+04 -1.25563e+05 3.14688e+04 -9.40943e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 1.12399e+01 1.93970e-04 DD step 25114999 load imb.: force 19.7% Step Time Lambda 25115000 502300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33874e+03 1.22067e+04 2.95995e+01 5.00417e+01 -9.14465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40610e+04 -1.51110e+04 -1.24993e+05 3.11270e+04 -9.38664e+04 Temperature Pressure (bar) Constr. rmsd 2.97745e+02 6.06052e+01 2.00837e-04 DD step 25115499 load imb.: force 17.4% Step Time Lambda 25115500 502310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02859e+03 1.23265e+04 2.39179e+01 5.25897e+01 -9.09438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48330e+04 -1.51666e+04 -1.25512e+05 3.13382e+04 -9.41735e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 -4.23346e+01 1.96520e-04 DD step 25115999 load imb.: force 21.8% Step Time Lambda 25116000 502320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92151e+03 1.23172e+04 3.33353e+01 7.68493e+01 -9.11620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45664e+04 -1.52611e+04 -1.25641e+05 3.09255e+04 -9.47151e+04 Temperature Pressure (bar) Constr. rmsd 2.95818e+02 4.25971e+01 1.98248e-04 DD step 25116499 load imb.: force 21.5% Step Time Lambda 25116500 502330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10654e+03 1.22755e+04 3.35570e+01 6.80543e+01 -9.17892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46348e+04 -1.53670e+04 -1.26307e+05 3.08962e+04 -9.54112e+04 Temperature Pressure (bar) Constr. rmsd 2.95537e+02 2.45567e+01 1.93578e-04 DD step 25116999 load imb.: force 21.1% Step Time Lambda 25117000 502340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03344e+03 1.20138e+04 2.72591e+01 6.72023e+01 -9.14736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44523e+04 -1.51687e+04 -1.25953e+05 3.13100e+04 -9.46429e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 3.52512e+01 1.96263e-04 DD step 25117499 load imb.: force 18.7% Step Time Lambda 25117500 502350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02766e+03 1.23213e+04 3.45759e+01 4.65814e+01 -9.09832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52150e+04 -1.53338e+04 -1.26102e+05 3.09574e+04 -9.51444e+04 Temperature Pressure (bar) Constr. rmsd 2.96122e+02 3.01576e+01 1.91598e-04 DD step 25117999 load imb.: force 20.2% Step Time Lambda 25118000 502360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01120e+03 1.20526e+04 2.95839e+01 5.73446e+01 -9.13182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43884e+04 -1.52068e+04 -1.25763e+05 3.17393e+04 -9.40234e+04 Temperature Pressure (bar) Constr. rmsd 3.03602e+02 9.68567e+00 1.93841e-04 DD step 25118499 load imb.: force 18.6% Step Time Lambda 25118500 502370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11059e+03 1.22592e+04 3.58489e+01 8.21378e+01 -9.17608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52947e+04 -1.53317e+04 -1.26899e+05 3.14964e+04 -9.54031e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 -2.63515e+01 1.92875e-04 DD step 25118999 load imb.: force 18.8% Step Time Lambda 25119000 502380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08068e+03 1.22410e+04 3.44080e+01 5.56509e+01 -9.10106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49436e+04 -1.52770e+04 -1.25819e+05 3.08467e+04 -9.49728e+04 Temperature Pressure (bar) Constr. rmsd 2.95063e+02 -4.28598e+00 2.06222e-04 DD step 25119499 load imb.: force 21.9% Step Time Lambda 25119500 502390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23347e+03 1.24646e+04 5.09789e+01 6.46530e+01 -9.11629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59777e+04 -1.54788e+04 -1.26806e+05 3.17746e+04 -9.50310e+04 Temperature Pressure (bar) Constr. rmsd 3.03940e+02 2.98819e+01 2.06362e-04 DD step 25119999 load imb.: force 22.0% Step Time Lambda 25120000 502400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92739e+03 1.23820e+04 3.11769e+01 7.45263e+01 -9.12540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52363e+04 -1.52042e+04 -1.26279e+05 3.15564e+04 -9.47230e+04 Temperature Pressure (bar) Constr. rmsd 3.01852e+02 2.34238e+00 1.96804e-04 DD step 25120499 load imb.: force 19.9% Step Time Lambda 25120500 502410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11866e+03 1.23946e+04 2.53158e+01 4.91114e+01 -9.13577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53126e+04 -1.53528e+04 -1.26435e+05 3.14899e+04 -9.49455e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 -3.34456e+01 1.94771e-04 DD step 25120999 load imb.: force 17.1% Step Time Lambda 25121000 502420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22946e+03 1.23495e+04 2.51528e+01 5.99851e+01 -9.16339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50290e+04 -1.53060e+04 -1.26305e+05 3.12319e+04 -9.50729e+04 Temperature Pressure (bar) Constr. rmsd 2.98748e+02 7.10698e+01 1.96302e-04 DD step 25121499 load imb.: force 19.4% Step Time Lambda 25121500 502430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19953e+03 1.22832e+04 2.00506e+01 7.01648e+01 -9.14573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47164e+04 -1.53000e+04 -1.25901e+05 3.06284e+04 -9.52724e+04 Temperature Pressure (bar) Constr. rmsd 2.92975e+02 4.97670e+01 1.89859e-04 DD step 25121999 load imb.: force 22.9% Step Time Lambda 25122000 502440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22351e+03 1.20429e+04 2.13606e+01 5.34086e+01 -9.11497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40945e+04 -1.52696e+04 -1.25173e+05 3.13339e+04 -9.38386e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 -6.74390e+00 2.03290e-04 DD step 25122499 load imb.: force 20.2% Step Time Lambda 25122500 502450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13807e+03 1.22130e+04 5.12918e+01 9.11833e+01 -9.15258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46619e+04 -1.52836e+04 -1.25978e+05 3.16547e+04 -9.43230e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 5.19203e+01 2.04607e-04 DD step 25122999 load imb.: force 17.6% Step Time Lambda 25123000 502460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04570e+03 1.19983e+04 2.48567e+01 7.77225e+01 -9.16058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45426e+04 -1.51803e+04 -1.26182e+05 3.15957e+04 -9.45864e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 -3.57579e+01 1.80433e-04 DD step 25123499 load imb.: force 20.5% Step Time Lambda 25123500 502470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88053e+03 1.23240e+04 5.01986e+01 6.35211e+01 -9.07025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49355e+04 -1.52444e+04 -1.25564e+05 3.16995e+04 -9.38646e+04 Temperature Pressure (bar) Constr. rmsd 3.03221e+02 2.44679e+01 1.97987e-04 DD step 25123999 load imb.: force 20.7% Step Time Lambda 25124000 502480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05000e+03 1.21754e+04 4.17721e+01 6.00354e+01 -9.08956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45996e+04 -1.53176e+04 -1.25486e+05 3.15854e+04 -9.39002e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 -1.03868e+01 1.96762e-04 DD step 25124499 load imb.: force 19.0% Step Time Lambda 25124500 502490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04894e+03 1.22334e+04 3.68876e+01 7.63279e+01 -9.12792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52343e+04 -1.54169e+04 -1.26535e+05 3.15633e+04 -9.49716e+04 Temperature Pressure (bar) Constr. rmsd 3.01918e+02 9.19742e+01 2.01021e-04 DD step 25124999 load imb.: force 17.8% Step Time Lambda 25125000 502500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10631e+03 1.19975e+04 3.73039e+01 6.53976e+01 -9.11317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45822e+04 -1.52362e+04 -1.25744e+05 3.08682e+04 -9.48753e+04 Temperature Pressure (bar) Constr. rmsd 2.95270e+02 2.44804e+01 1.90884e-04 DD step 25125499 load imb.: force 22.3% Step Time Lambda 25125500 502510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04103e+03 1.22836e+04 3.86511e+01 4.48628e+01 -9.14807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50038e+04 -1.52511e+04 -1.26328e+05 3.12600e+04 -9.50676e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 -1.27404e+01 1.95283e-04 DD step 25125999 load imb.: force 23.2% Step Time Lambda 25126000 502520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14251e+03 1.23160e+04 2.46131e+01 7.20237e+01 -9.09664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49412e+04 -1.53436e+04 -1.25696e+05 3.13986e+04 -9.42974e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 1.09615e+01 1.88932e-04 DD step 25126499 load imb.: force 19.5% Step Time Lambda 25126500 502530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12484e+03 1.23753e+04 2.90411e+01 6.50778e+01 -9.14786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51129e+04 -1.54141e+04 -1.26411e+05 3.10793e+04 -9.53320e+04 Temperature Pressure (bar) Constr. rmsd 2.97289e+02 2.98626e+01 1.92610e-04 DD step 25126999 load imb.: force 18.3% Step Time Lambda 25127000 502540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09440e+03 1.22857e+04 4.75028e+01 5.75414e+01 -9.10347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48513e+04 -1.52210e+04 -1.25622e+05 3.16660e+04 -9.39558e+04 Temperature Pressure (bar) Constr. rmsd 3.02900e+02 3.94058e+01 1.97279e-04 DD step 25127499 load imb.: force 19.6% Step Time Lambda 25127500 502550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16004e+03 1.22836e+04 2.18782e+01 5.33957e+01 -9.11071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52493e+04 -1.53004e+04 -1.26138e+05 3.12318e+04 -9.49061e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 -3.45986e+01 1.97761e-04 DD step 25127999 load imb.: force 17.9% Step Time Lambda 25128000 502560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04412e+03 1.25010e+04 3.35470e+01 6.03561e+01 -9.14908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54541e+04 -1.54064e+04 -1.26712e+05 3.13354e+04 -9.53768e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 1.06920e+02 1.99931e-04 DD step 25128499 load imb.: force 18.2% Step Time Lambda 25128500 502570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24119e+03 1.22405e+04 2.96891e+01 7.52872e+01 -9.20214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45009e+04 -1.53070e+04 -1.26243e+05 3.08813e+04 -9.53613e+04 Temperature Pressure (bar) Constr. rmsd 2.95395e+02 -6.80582e+01 1.91640e-04 DD step 25128999 load imb.: force 20.2% Step Time Lambda 25129000 502580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97401e+03 1.22603e+04 2.68127e+01 5.77823e+01 -9.11700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45237e+04 -1.52172e+04 -1.25592e+05 3.16461e+04 -9.39459e+04 Temperature Pressure (bar) Constr. rmsd 3.02710e+02 -2.37126e+01 2.05222e-04 DD step 25129499 load imb.: force 17.7% Step Time Lambda 25129500 502590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96375e+03 1.21717e+04 3.14897e+01 4.90580e+01 -9.11442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44860e+04 -1.50636e+04 -1.25478e+05 3.10899e+04 -9.43879e+04 Temperature Pressure (bar) Constr. rmsd 2.97390e+02 -3.50448e+01 1.99705e-04 DD step 25129999 load imb.: force 17.1% Step Time Lambda 25130000 502600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15938e+03 1.20510e+04 4.58233e+01 6.33612e+01 -9.14198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44763e+04 -1.50900e+04 -1.25667e+05 3.14031e+04 -9.42634e+04 Temperature Pressure (bar) Constr. rmsd 3.00386e+02 5.05932e-01 1.83644e-04 DD step 25130499 load imb.: force 19.1% Step Time Lambda 25130500 502610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09999e+03 1.21474e+04 2.66498e+01 7.81279e+01 -9.14292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47903e+04 -1.52954e+04 -1.26163e+05 3.17966e+04 -9.43661e+04 Temperature Pressure (bar) Constr. rmsd 3.04150e+02 4.43177e+01 1.93771e-04 DD step 25130999 load imb.: force 22.0% Step Time Lambda 25131000 502620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23794e+03 1.21583e+04 3.79942e+01 6.05820e+01 -9.13329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48241e+04 -1.52260e+04 -1.25888e+05 3.16422e+04 -9.42459e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 3.70904e+01 2.00904e-04 DD step 25131499 load imb.: force 17.6% Step Time Lambda 25131500 502630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96282e+03 1.22419e+04 3.40814e+01 6.25485e+01 -9.11300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44504e+04 -1.51451e+04 -1.25424e+05 3.07222e+04 -9.47019e+04 Temperature Pressure (bar) Constr. rmsd 2.93873e+02 1.34540e+01 1.88414e-04 DD step 25131999 load imb.: force 15.5% Step Time Lambda 25132000 502640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34901e+03 1.23994e+04 2.35469e+01 5.66794e+01 -9.13907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49708e+04 -1.53821e+04 -1.25915e+05 3.14194e+04 -9.44956e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 -5.42102e+01 1.93073e-04 DD step 25132499 load imb.: force 17.9% Step Time Lambda 25132500 502650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11927e+03 1.21544e+04 2.26877e+01 5.02033e+01 -9.14197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47717e+04 -1.52479e+04 -1.26093e+05 3.15507e+04 -9.45420e+04 Temperature Pressure (bar) Constr. rmsd 3.01797e+02 -6.48745e+01 1.95626e-04 DD step 25132999 load imb.: force 20.0% Step Time Lambda 25133000 502660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07103e+03 1.21749e+04 3.46590e+01 7.38595e+01 -9.13757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47285e+04 -1.53677e+04 -1.26117e+05 3.15713e+04 -9.45461e+04 Temperature Pressure (bar) Constr. rmsd 3.01995e+02 5.19748e+01 2.04939e-04 DD step 25133499 load imb.: force 20.7% Step Time Lambda 25133500 502670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23803e+03 1.20486e+04 4.59245e+01 8.38791e+01 -9.08323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48952e+04 -1.53686e+04 -1.25680e+05 3.12920e+04 -9.43876e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 -3.82340e+01 2.00637e-04 DD step 25133999 load imb.: force 17.5% Step Time Lambda 25134000 502680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04113e+03 1.22413e+04 2.47386e+01 5.75501e+01 -9.15472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53637e+04 -1.52498e+04 -1.26796e+05 3.17223e+04 -9.50737e+04 Temperature Pressure (bar) Constr. rmsd 3.03439e+02 8.17201e+01 1.95039e-04 DD step 25134499 load imb.: force 22.2% Step Time Lambda 25134500 502690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10833e+03 1.21406e+04 4.36296e+01 8.79285e+01 -9.11329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50943e+04 -1.52710e+04 -1.26118e+05 3.14550e+04 -9.46627e+04 Temperature Pressure (bar) Constr. rmsd 3.00882e+02 7.41079e+01 2.04455e-04 DD step 25134999 load imb.: force 24.0% Step Time Lambda 25135000 502700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01990e+03 1.23371e+04 4.81204e+01 5.86926e+01 -9.07752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46015e+04 -1.52762e+04 -1.25189e+05 3.15536e+04 -9.36356e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 -1.45360e+01 1.96143e-04 DD step 25135499 load imb.: force 21.0% Step Time Lambda 25135500 502710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95492e+03 1.23818e+04 4.33114e+01 5.44504e+01 -9.12106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43774e+04 -1.52385e+04 -1.25392e+05 3.12851e+04 -9.41070e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 -5.16540e+01 1.93894e-04 DD step 25135999 load imb.: force 19.3% Step Time Lambda 25136000 502720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07152e+03 1.22801e+04 2.12048e+01 6.28766e+01 -9.14727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44280e+04 -1.53108e+04 -1.25776e+05 3.11256e+04 -9.46503e+04 Temperature Pressure (bar) Constr. rmsd 2.97732e+02 -4.57475e+01 2.00799e-04 DD step 25136499 load imb.: force 18.2% Step Time Lambda 25136500 502730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18241e+03 1.23298e+04 5.39925e+01 5.03776e+01 -9.10151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52690e+04 -1.52625e+04 -1.25930e+05 3.16315e+04 -9.42985e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 7.74216e+01 2.02353e-04 DD step 25136999 load imb.: force 18.8% Step Time Lambda 25137000 502740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01137e+03 1.22663e+04 2.54177e+01 4.69696e+01 -9.08572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45780e+04 -1.52056e+04 -1.25291e+05 3.10740e+04 -9.42166e+04 Temperature Pressure (bar) Constr. rmsd 2.97238e+02 2.34134e+00 2.00688e-04 DD step 25137499 load imb.: force 18.5% Step Time Lambda 25137500 502750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95082e+03 1.20712e+04 4.17693e+01 5.66651e+01 -9.09593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43476e+04 -1.52364e+04 -1.25423e+05 3.13468e+04 -9.40760e+04 Temperature Pressure (bar) Constr. rmsd 2.99847e+02 1.97533e+01 2.07088e-04 DD step 25137999 load imb.: force 20.8% Step Time Lambda 25138000 502760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99815e+03 1.21984e+04 3.55762e+01 9.11088e+01 -9.07572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49501e+04 -1.52908e+04 -1.25675e+05 3.15960e+04 -9.40789e+04 Temperature Pressure (bar) Constr. rmsd 3.02231e+02 6.03645e+01 2.05580e-04 DD step 25138499 load imb.: force 21.0% Step Time Lambda 25138500 502770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02890e+03 1.23498e+04 3.46706e+01 7.52591e+01 -9.10035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49769e+04 -1.53638e+04 -1.25855e+05 3.15786e+04 -9.42768e+04 Temperature Pressure (bar) Constr. rmsd 3.02065e+02 -3.00254e+01 2.03371e-04 DD step 25138999 load imb.: force 20.3% Step Time Lambda 25139000 502780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03249e+03 1.21868e+04 2.41830e+01 6.59851e+01 -9.12313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45206e+04 -1.50454e+04 -1.25488e+05 3.09978e+04 -9.44901e+04 Temperature Pressure (bar) Constr. rmsd 2.96509e+02 4.72495e+01 1.89793e-04 DD step 25139499 load imb.: force 17.1% Step Time Lambda 25139500 502790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11768e+03 1.23903e+04 3.27060e+01 5.43206e+01 -9.10189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49956e+04 -1.54347e+04 -1.25854e+05 3.11183e+04 -9.47359e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 -1.95604e+01 1.97098e-04 DD step 25139999 load imb.: force 19.9% Step Time Lambda 25140000 502800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09941e+03 1.20549e+04 4.78237e+01 5.65913e+01 -9.11268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47074e+04 -1.52910e+04 -1.25866e+05 3.13815e+04 -9.44850e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 -3.53684e+00 1.91775e-04 DD step 25140499 load imb.: force 20.8% Step Time Lambda 25140500 502810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00498e+03 1.23415e+04 5.66594e+01 6.96985e+01 -9.02293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56868e+04 -1.53925e+04 -1.25836e+05 3.14534e+04 -9.43823e+04 Temperature Pressure (bar) Constr. rmsd 3.00867e+02 9.85870e+01 2.01463e-04 DD step 25140999 load imb.: force 18.4% Step Time Lambda 25141000 502820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96775e+03 1.21638e+04 3.38671e+01 5.65680e+01 -9.13279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45463e+04 -1.51148e+04 -1.25767e+05 3.15159e+04 -9.42510e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 -1.98544e+01 1.97499e-04 DD step 25141499 load imb.: force 23.1% Step Time Lambda 25141500 502830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02200e+03 1.21365e+04 3.00066e+01 6.79288e+01 -9.12605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45484e+04 -1.51832e+04 -1.25736e+05 3.12298e+04 -9.45060e+04 Temperature Pressure (bar) Constr. rmsd 2.98728e+02 -5.42644e+01 2.01227e-04 DD step 25141999 load imb.: force 16.9% Step Time Lambda 25142000 502840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13177e+03 1.22006e+04 4.26523e+01 5.22792e+01 -9.09245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52606e+04 -1.52110e+04 -1.25969e+05 3.08927e+04 -9.50760e+04 Temperature Pressure (bar) Constr. rmsd 2.95504e+02 1.26118e+02 1.93567e-04 DD step 25142499 load imb.: force 18.8% Step Time Lambda 25142500 502850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98918e+03 1.23835e+04 2.78315e+01 5.59637e+01 -9.12093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56402e+04 -1.53030e+04 -1.26696e+05 3.13798e+04 -9.53163e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 9.27874e+00 2.02046e-04 DD step 25142999 load imb.: force 17.6% Step Time Lambda 25143000 502860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03340e+03 1.24303e+04 1.88129e+01 5.60573e+01 -9.09980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47562e+04 -1.53327e+04 -1.25548e+05 3.17535e+04 -9.37948e+04 Temperature Pressure (bar) Constr. rmsd 3.03738e+02 -3.95709e+01 1.88815e-04 DD step 25143499 load imb.: force 21.5% Step Time Lambda 25143500 502870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16282e+03 1.24385e+04 4.07920e+01 7.06543e+01 -9.10371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47697e+04 -1.52855e+04 -1.25379e+05 3.13264e+04 -9.40531e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 -1.57546e+01 1.92351e-04 DD step 25143999 load imb.: force 18.5% Step Time Lambda 25144000 502880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06828e+03 1.22718e+04 3.99938e+01 6.46656e+01 -9.12569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49103e+04 -1.53173e+04 -1.26040e+05 3.11425e+04 -9.48972e+04 Temperature Pressure (bar) Constr. rmsd 2.97894e+02 -3.25885e+01 1.98492e-04 DD step 25144499 load imb.: force 18.3% Step Time Lambda 25144500 502890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86047e+03 1.23938e+04 3.05205e+01 6.39935e+01 -9.09305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50129e+04 -1.53128e+04 -1.25907e+05 3.14142e+04 -9.44931e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 -3.22994e+01 2.00616e-04 DD step 25144999 load imb.: force 20.3% Step Time Lambda 25145000 502900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15046e+03 1.23276e+04 3.02352e+01 4.68046e+01 -9.14765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53900e+04 -1.53945e+04 -1.26706e+05 3.12054e+04 -9.55004e+04 Temperature Pressure (bar) Constr. rmsd 2.98495e+02 -4.21846e+01 1.93564e-04 DD step 25145499 load imb.: force 18.6% Step Time Lambda 25145500 502910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96036e+03 1.24195e+04 2.44246e+01 5.95827e+01 -9.08411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47927e+04 -1.52459e+04 -1.25416e+05 3.14470e+04 -9.39689e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 8.02499e+01 1.95018e-04 DD step 25145999 load imb.: force 20.6% Step Time Lambda 25146000 502920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18097e+03 1.23923e+04 4.13037e+01 7.06665e+01 -9.14441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54770e+04 -1.54711e+04 -1.26707e+05 3.17254e+04 -9.49816e+04 Temperature Pressure (bar) Constr. rmsd 3.03469e+02 -3.72378e+01 1.83272e-04 DD step 25146499 load imb.: force 20.3% Step Time Lambda 25146500 502930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19495e+03 1.23302e+04 2.53366e+01 5.80489e+01 -9.07948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50278e+04 -1.54106e+04 -1.25625e+05 3.16355e+04 -9.39891e+04 Temperature Pressure (bar) Constr. rmsd 3.02609e+02 7.41271e+01 1.86744e-04 DD step 25146999 load imb.: force 20.2% Step Time Lambda 25147000 502940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18829e+03 1.22479e+04 2.68108e+01 5.06349e+01 -9.13059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45652e+04 -1.53468e+04 -1.25704e+05 3.13333e+04 -9.43710e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 -6.73906e+00 1.97659e-04 DD step 25147499 load imb.: force 20.0% Step Time Lambda 25147500 502950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13233e+03 1.22720e+04 3.00926e+01 4.60369e+01 -9.14313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45214e+04 -1.53467e+04 -1.25819e+05 3.13383e+04 -9.44806e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 -5.38160e+01 1.95504e-04 DD step 25147999 load imb.: force 18.9% Step Time Lambda 25148000 502960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05536e+03 1.22196e+04 4.47715e+01 5.16615e+01 -9.15815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50652e+04 -1.53014e+04 -1.26577e+05 3.11054e+04 -9.54712e+04 Temperature Pressure (bar) Constr. rmsd 2.97538e+02 3.27910e+01 1.88707e-04 DD step 25148499 load imb.: force 21.4% Step Time Lambda 25148500 502970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32840e+03 1.22578e+04 3.16979e+01 4.93055e+01 -9.17120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47391e+04 -1.54447e+04 -1.26229e+05 3.08971e+04 -9.53314e+04 Temperature Pressure (bar) Constr. rmsd 2.95546e+02 -4.17345e+01 1.93431e-04 DD step 25148999 load imb.: force 21.3% Step Time Lambda 25149000 502980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05185e+03 1.21971e+04 4.22713e+01 5.67784e+01 -9.20787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43782e+04 -1.53945e+04 -1.26503e+05 3.14741e+04 -9.50293e+04 Temperature Pressure (bar) Constr. rmsd 3.01066e+02 4.88603e+00 1.96423e-04 DD step 25149499 load imb.: force 18.5% Step Time Lambda 25149500 502990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18692e+03 1.20445e+04 3.53885e+01 7.06753e+01 -9.11780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35845e+04 -1.51241e+04 -1.24549e+05 3.12950e+04 -9.32541e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 -6.16205e+01 1.88235e-04 DD step 25149999 load imb.: force 20.0% Step Time Lambda 25150000 503000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13125e+03 1.21061e+04 3.53393e+01 5.88248e+01 -9.07007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50831e+04 -1.51892e+04 -1.25642e+05 3.09676e+04 -9.46740e+04 Temperature Pressure (bar) Constr. rmsd 2.96220e+02 5.32728e-01 1.93762e-04 DD step 25150499 load imb.: force 20.7% Step Time Lambda 25150500 503010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89028e+03 1.19883e+04 2.41844e+01 5.43200e+01 -9.10628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43319e+04 -1.52158e+04 -1.25653e+05 3.11188e+04 -9.45345e+04 Temperature Pressure (bar) Constr. rmsd 2.97667e+02 3.67765e+01 1.78526e-04 DD step 25150999 load imb.: force 20.7% Step Time Lambda 25151000 503020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98422e+03 1.22890e+04 3.78225e+01 5.73851e+01 -9.14544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54333e+04 -1.52890e+04 -1.26808e+05 3.17498e+04 -9.50585e+04 Temperature Pressure (bar) Constr. rmsd 3.03703e+02 5.79353e+01 2.08302e-04 DD step 25151499 load imb.: force 20.6% Step Time Lambda 25151500 503030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01049e+03 1.20457e+04 3.40354e+01 4.77935e+01 -9.11850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47064e+04 -1.50739e+04 -1.25827e+05 3.14995e+04 -9.43278e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 1.55111e+01 1.94492e-04 DD step 25151999 load imb.: force 18.5% Step Time Lambda 25152000 503040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10362e+03 1.21869e+04 3.21640e+01 5.51033e+01 -9.16986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48879e+04 -1.52814e+04 -1.26490e+05 3.14904e+04 -9.49997e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 -1.87718e+01 1.94457e-04 DD step 25152499 load imb.: force 20.2% Step Time Lambda 25152500 503050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04941e+03 1.23582e+04 2.87987e+01 6.92204e+01 -9.16208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51459e+04 -1.52888e+04 -1.26550e+05 3.10256e+04 -9.55244e+04 Temperature Pressure (bar) Constr. rmsd 2.96775e+02 2.96197e+01 1.96178e-04 DD step 25152999 load imb.: force 17.5% Step Time Lambda 25153000 503060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06135e+03 1.20934e+04 3.53219e+01 5.32645e+01 -9.12431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48158e+04 -1.52216e+04 -1.26037e+05 3.11149e+04 -9.49222e+04 Temperature Pressure (bar) Constr. rmsd 2.97629e+02 3.25332e+01 1.98177e-04 DD step 25153499 load imb.: force 18.1% Step Time Lambda 25153500 503070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83836e+03 1.21157e+04 3.34749e+01 5.59634e+01 -9.06715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45132e+04 -1.51547e+04 -1.25296e+05 3.12127e+04 -9.40832e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 -2.53540e+01 2.01287e-04 DD step 25153999 load imb.: force 18.7% Step Time Lambda 25154000 503080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22482e+03 1.20284e+04 3.11213e+01 6.12553e+01 -9.10449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47190e+04 -1.52907e+04 -1.25709e+05 3.11559e+04 -9.45530e+04 Temperature Pressure (bar) Constr. rmsd 2.98022e+02 8.31658e+01 2.01570e-04 DD step 25154499 load imb.: force 19.5% Step Time Lambda 25154500 503090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98796e+03 1.24291e+04 3.41921e+01 7.55786e+01 -9.07436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50378e+04 -1.51937e+04 -1.25448e+05 3.12110e+04 -9.42372e+04 Temperature Pressure (bar) Constr. rmsd 2.98549e+02 1.81080e+01 1.90673e-04 DD step 25154999 load imb.: force 16.7% Step Time Lambda 25155000 503100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10219e+03 1.21480e+04 2.39049e+01 6.13099e+01 -9.12932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47986e+04 -1.51649e+04 -1.25921e+05 3.10183e+04 -9.49032e+04 Temperature Pressure (bar) Constr. rmsd 2.96705e+02 -7.43623e+01 2.00717e-04 DD step 25155499 load imb.: force 18.7% Step Time Lambda 25155500 503110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07329e+03 1.21371e+04 3.39705e+01 6.50266e+01 -9.12676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47669e+04 -1.52819e+04 -1.26007e+05 3.19997e+04 -9.40074e+04 Temperature Pressure (bar) Constr. rmsd 3.06092e+02 -5.16830e+01 1.97386e-04 DD step 25155999 load imb.: force 17.5% Step Time Lambda 25156000 503120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07493e+03 1.21254e+04 1.32432e+01 7.27977e+01 -9.19260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41420e+04 -1.50425e+04 -1.25824e+05 3.14849e+04 -9.43394e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 -5.83739e+00 1.94717e-04 DD step 25156499 load imb.: force 21.2% Step Time Lambda 25156500 503130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29577e+03 1.20304e+04 4.04151e+01 4.59719e+01 -9.10144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43246e+04 -1.52256e+04 -1.25152e+05 3.12362e+04 -9.39158e+04 Temperature Pressure (bar) Constr. rmsd 2.98790e+02 -1.18259e+02 1.98877e-04 DD step 25156999 load imb.: force 16.5% Step Time Lambda 25157000 503140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88728e+03 1.21969e+04 4.28076e+01 6.29842e+01 -9.19328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42321e+04 -1.52058e+04 -1.26181e+05 3.10970e+04 -9.50837e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 -5.85736e+01 1.95479e-04 DD step 25157499 load imb.: force 19.0% Step Time Lambda 25157500 503150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00853e+03 1.20466e+04 2.60915e+01 7.27882e+01 -9.14928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38094e+04 -1.50942e+04 -1.25242e+05 3.11957e+04 -9.40466e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 -1.01291e+01 1.81937e-04 DD step 25157999 load imb.: force 21.0% Step Time Lambda 25158000 503160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26361e+03 1.22885e+04 3.02802e+01 4.24813e+01 -9.13516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52165e+04 -1.52761e+04 -1.26219e+05 3.14101e+04 -9.48091e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 8.62804e+01 2.04049e-04 DD step 25158499 load imb.: force 19.2% Step Time Lambda 25158500 503170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08021e+03 1.23010e+04 2.84820e+01 5.57722e+01 -9.13727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44802e+04 -1.53206e+04 -1.25708e+05 3.14668e+04 -9.42413e+04 Temperature Pressure (bar) Constr. rmsd 3.00996e+02 -4.24925e+01 1.99579e-04 DD step 25158999 load imb.: force 18.1% Step Time Lambda 25159000 503180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98718e+03 1.21916e+04 2.20302e+01 6.15692e+01 -9.15234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46649e+04 -1.51089e+04 -1.26035e+05 3.12065e+04 -9.48283e+04 Temperature Pressure (bar) Constr. rmsd 2.98505e+02 4.11001e+01 1.95203e-04 DD step 25159499 load imb.: force 17.6% Step Time Lambda 25159500 503190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25848e+03 1.22094e+04 3.16525e+01 6.88817e+01 -9.14362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45939e+04 -1.52705e+04 -1.25732e+05 3.16344e+04 -9.40978e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 -5.44980e+01 1.91563e-04 DD step 25159999 load imb.: force 21.0% Step Time Lambda 25160000 503200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06602e+03 1.21470e+04 2.98576e+01 4.37831e+01 -9.14530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46929e+04 -1.51703e+04 -1.26029e+05 3.15957e+04 -9.44338e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 2.41572e+01 1.89544e-04 DD step 25160499 load imb.: force 18.4% Step Time Lambda 25160500 503210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04598e+03 1.22457e+04 3.90001e+01 7.05530e+01 -9.11147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54906e+04 -1.53461e+04 -1.26550e+05 3.14892e+04 -9.50609e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 -6.24733e+01 1.94415e-04 DD step 25160999 load imb.: force 16.8% Step Time Lambda 25161000 503220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32864e+03 1.23377e+04 3.42284e+01 8.60545e+01 -9.08475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51019e+04 -1.53223e+04 -1.25485e+05 3.15515e+04 -9.39335e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 -5.08583e+01 2.10805e-04 DD step 25161499 load imb.: force 22.9% Step Time Lambda 25161500 503230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06893e+03 1.23619e+04 3.81677e+01 5.65201e+01 -9.15064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47410e+04 -1.52935e+04 -1.26015e+05 3.12149e+04 -9.48006e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 3.22932e+01 1.93744e-04 DD step 25161999 load imb.: force 22.6% Step Time Lambda 25162000 503240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02385e+03 1.23701e+04 3.65747e+01 5.60278e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51027e+04 -1.54491e+04 -1.26350e+05 3.08178e+04 -9.55318e+04 Temperature Pressure (bar) Constr. rmsd 2.94787e+02 5.02209e+00 1.95088e-04 DD step 25162499 load imb.: force 18.5% Step Time Lambda 25162500 503250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18044e+03 1.19278e+04 2.80388e+01 5.23488e+01 -9.18135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45519e+04 -1.51719e+04 -1.26349e+05 3.10472e+04 -9.53014e+04 Temperature Pressure (bar) Constr. rmsd 2.96982e+02 -1.03788e+01 1.84611e-04 DD step 25162999 load imb.: force 19.5% Step Time Lambda 25163000 503260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12972e+03 1.22803e+04 3.58833e+01 7.21389e+01 -9.14845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47223e+04 -1.53993e+04 -1.26088e+05 3.13676e+04 -9.47206e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 -5.28081e+00 2.02093e-04 DD step 25163499 load imb.: force 20.6% Step Time Lambda 25163500 503270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08025e+03 1.22355e+04 3.50092e+01 6.23013e+01 -9.10471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46903e+04 -1.52777e+04 -1.25602e+05 3.13190e+04 -9.42831e+04 Temperature Pressure (bar) Constr. rmsd 2.99581e+02 -9.65252e+01 1.91880e-04 DD step 25163999 load imb.: force 18.4% Step Time Lambda 25164000 503280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26294e+03 1.22619e+04 3.15175e+01 4.58957e+01 -9.15653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51333e+04 -1.53822e+04 -1.26479e+05 3.11961e+04 -9.52825e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 1.39597e+01 2.07350e-04 DD step 25164499 load imb.: force 18.9% Step Time Lambda 25164500 503290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82668e+03 1.22085e+04 4.75158e+01 9.16763e+01 -9.13342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51489e+04 -1.52145e+04 -1.26523e+05 3.14082e+04 -9.51150e+04 Temperature Pressure (bar) Constr. rmsd 3.00435e+02 5.10982e+01 2.06249e-04 DD step 25164999 load imb.: force 18.0% Step Time Lambda 25165000 503300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87953e+03 1.21998e+04 1.99530e+01 6.41531e+01 -9.10198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50347e+04 -1.52290e+04 -1.26120e+05 3.15548e+04 -9.45653e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 4.90944e+01 2.04826e-04 DD step 25165499 load imb.: force 16.4% Step Time Lambda 25165500 503310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03107e+03 1.20740e+04 2.50282e+01 6.32376e+01 -9.09775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42904e+04 -1.52675e+04 -1.25342e+05 3.15160e+04 -9.38260e+04 Temperature Pressure (bar) Constr. rmsd 3.01466e+02 -4.06926e+01 1.87594e-04 DD step 25165999 load imb.: force 19.5% Step Time Lambda 25166000 503320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98820e+03 1.24289e+04 3.60537e+01 5.50858e+01 -9.17431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52261e+04 -1.53299e+04 -1.26791e+05 3.11288e+04 -9.56621e+04 Temperature Pressure (bar) Constr. rmsd 2.97762e+02 -4.64020e+01 1.96117e-04 DD step 25166499 load imb.: force 17.7% Step Time Lambda 25166500 503330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14610e+03 1.21803e+04 1.95618e+01 6.28549e+01 -9.11646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44563e+04 -1.52916e+04 -1.25504e+05 3.15044e+04 -9.39992e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 -3.10596e+01 2.09619e-04 DD step 25166999 load imb.: force 19.7% Step Time Lambda 25167000 503340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08171e+03 1.21455e+04 4.18491e+01 4.14671e+01 -9.07862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50365e+04 -1.54167e+04 -1.25929e+05 3.14971e+04 -9.44318e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 3.42418e+01 1.97289e-04 DD step 25167499 load imb.: force 19.7% Step Time Lambda 25167500 503350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19414e+03 1.22759e+04 3.00686e+01 7.35100e+01 -9.11519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45926e+04 -1.53013e+04 -1.25472e+05 3.11131e+04 -9.43590e+04 Temperature Pressure (bar) Constr. rmsd 2.97612e+02 -3.27539e+01 1.92504e-04 DD step 25167999 load imb.: force 21.2% Step Time Lambda 25168000 503360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98058e+03 1.21924e+04 3.24325e+01 5.64660e+01 -9.13818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46988e+04 -1.51116e+04 -1.25930e+05 3.16816e+04 -9.42488e+04 Temperature Pressure (bar) Constr. rmsd 3.03050e+02 5.57578e+01 2.01203e-04 DD step 25168499 load imb.: force 20.2% Step Time Lambda 25168500 503370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97682e+03 1.21514e+04 2.01074e+01 4.66538e+01 -9.12318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50609e+04 -1.52713e+04 -1.26369e+05 3.16056e+04 -9.47634e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 3.59652e+01 1.97617e-04 DD step 25168999 load imb.: force 19.6% Step Time Lambda 25169000 503380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02040e+03 1.22477e+04 3.38610e+01 4.61077e+01 -9.13755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49485e+04 -1.51659e+04 -1.26142e+05 3.15923e+04 -9.45496e+04 Temperature Pressure (bar) Constr. rmsd 3.02196e+02 2.56655e+01 1.99384e-04 DD step 25169499 load imb.: force 19.4% Step Time Lambda 25169500 503390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10255e+03 1.23274e+04 2.48716e+01 8.27860e+01 -9.06096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51401e+04 -1.52960e+04 -1.25508e+05 3.11333e+04 -9.43748e+04 Temperature Pressure (bar) Constr. rmsd 2.97805e+02 -7.29776e+01 1.97793e-04 DD step 25169999 load imb.: force 18.9% Step Time Lambda 25170000 503400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05245e+03 1.21194e+04 1.77384e+01 7.27102e+01 -9.13837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45245e+04 -1.52342e+04 -1.25880e+05 3.14427e+04 -9.44373e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 -3.97943e+01 2.03130e-04 DD step 25170499 load imb.: force 18.7% Step Time Lambda 25170500 503410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06899e+03 1.22626e+04 2.99990e+01 4.78463e+01 -9.11538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40584e+04 -1.52295e+04 -1.25032e+05 3.06220e+04 -9.44103e+04 Temperature Pressure (bar) Constr. rmsd 2.92915e+02 -6.10517e+01 1.77927e-04 DD step 25170999 load imb.: force 19.0% Step Time Lambda 25171000 503420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97579e+03 1.22724e+04 3.12282e+01 7.32791e+01 -9.13284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44831e+04 -1.51576e+04 -1.25616e+05 3.15558e+04 -9.40606e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 -3.40907e+00 1.90822e-04 DD step 25171499 load imb.: force 20.8% Step Time Lambda 25171500 503430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06926e+03 1.20371e+04 3.06848e+01 5.48630e+01 -9.12150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48074e+04 -1.52278e+04 -1.26058e+05 3.10963e+04 -9.49621e+04 Temperature Pressure (bar) Constr. rmsd 2.97451e+02 4.48331e+01 2.00288e-04 DD step 25171999 load imb.: force 17.0% Step Time Lambda 25172000 503440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30197e+03 1.23093e+04 3.44744e+01 7.44180e+01 -9.18648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49931e+04 -1.54116e+04 -1.26549e+05 3.19244e+04 -9.46250e+04 Temperature Pressure (bar) Constr. rmsd 3.05372e+02 8.12200e-02 1.94658e-04 DD step 25172499 load imb.: force 20.1% Step Time Lambda 25172500 503450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96420e+03 1.22904e+04 1.84728e+01 4.11095e+01 -9.11715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50014e+04 -1.51778e+04 -1.26036e+05 3.16709e+04 -9.43655e+04 Temperature Pressure (bar) Constr. rmsd 3.02948e+02 1.02240e+02 2.06309e-04 DD step 25172999 load imb.: force 17.0% Step Time Lambda 25173000 503460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98447e+03 1.24310e+04 2.28679e+01 4.93855e+01 -9.08580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50740e+04 -1.53361e+04 -1.25780e+05 3.18325e+04 -9.39480e+04 Temperature Pressure (bar) Constr. rmsd 3.04494e+02 -1.71649e+01 1.96004e-04 DD step 25173499 load imb.: force 17.7% Step Time Lambda 25173500 503470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14375e+03 1.22546e+04 3.97506e+01 6.81208e+01 -9.06278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45426e+04 -1.53468e+04 -1.25011e+05 3.14949e+04 -9.35160e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 -7.87027e+01 2.03414e-04 DD step 25173999 load imb.: force 18.8% Step Time Lambda 25174000 503480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03935e+03 1.22888e+04 1.40535e+01 7.46485e+01 -9.07822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53877e+04 -1.53841e+04 -1.26137e+05 3.15681e+04 -9.45690e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 -1.92916e+01 2.05090e-04 DD step 25174499 load imb.: force 18.9% Step Time Lambda 25174500 503490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17230e+03 1.23346e+04 2.61439e+01 6.64704e+01 -9.09238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51667e+04 -1.54056e+04 -1.25897e+05 3.09457e+04 -9.49508e+04 Temperature Pressure (bar) Constr. rmsd 2.96011e+02 5.73986e+00 1.95884e-04 DD step 25174999 load imb.: force 20.2% Step Time Lambda 25175000 503500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04278e+03 1.21027e+04 4.07322e+01 6.31293e+01 -9.07228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48302e+04 -1.53488e+04 -1.25652e+05 3.12342e+04 -9.44181e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 -7.36738e+01 1.91078e-04 DD step 25175499 load imb.: force 18.7% Step Time Lambda 25175500 503510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05318e+03 1.22398e+04 3.31934e+01 4.38179e+01 -9.16077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47722e+04 -1.53621e+04 -1.26372e+05 3.14475e+04 -9.49245e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 3.86545e+01 2.00163e-04 DD step 25175999 load imb.: force 18.6% Step Time Lambda 25176000 503520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12569e+03 1.24871e+04 2.79263e+01 5.34582e+01 -9.09890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54373e+04 -1.54825e+04 -1.26215e+05 3.16774e+04 -9.45372e+04 Temperature Pressure (bar) Constr. rmsd 3.03010e+02 2.24483e+01 1.99891e-04 DD step 25176499 load imb.: force 21.9% Step Time Lambda 25176500 503530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06241e+03 1.24251e+04 2.44136e+01 6.37047e+01 -9.10360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52580e+04 -1.53710e+04 -1.26089e+05 3.11069e+04 -9.49825e+04 Temperature Pressure (bar) Constr. rmsd 2.97553e+02 1.34271e+01 1.88448e-04 DD step 25176999 load imb.: force 23.1% Step Time Lambda 25177000 503540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07074e+03 1.21916e+04 2.60893e+01 7.58510e+01 -9.04887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42435e+04 -1.51368e+04 -1.24505e+05 3.15076e+04 -9.29972e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 3.59361e+01 1.83571e-04 DD step 25177499 load imb.: force 18.5% Step Time Lambda 25177500 503550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91498e+03 1.22093e+04 2.48979e+01 4.88087e+01 -9.12777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46756e+04 -1.53082e+04 -1.26064e+05 3.12812e+04 -9.47823e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 2.79432e+01 1.95051e-04 DD step 25177999 load imb.: force 21.3% Step Time Lambda 25178000 503560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91282e+03 1.20252e+04 3.70751e+01 6.47972e+01 -9.09781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45120e+04 -1.51719e+04 -1.25622e+05 3.15141e+04 -9.41081e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 -6.29275e+00 2.01026e-04 DD step 25178499 load imb.: force 20.9% Step Time Lambda 25178500 503570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06614e+03 1.21716e+04 3.30559e+01 5.38270e+01 -9.11769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45322e+04 -1.53211e+04 -1.25705e+05 3.11706e+04 -9.45349e+04 Temperature Pressure (bar) Constr. rmsd 2.98162e+02 -8.55864e+01 1.99663e-04 DD step 25178999 load imb.: force 19.1% Step Time Lambda 25179000 503580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97262e+03 1.20685e+04 3.99446e+01 8.35823e+01 -9.11233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43890e+04 -1.52063e+04 -1.25554e+05 3.13340e+04 -9.42199e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -7.04805e+01 1.97905e-04 DD step 25179499 load imb.: force 20.7% Step Time Lambda 25179500 503590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02450e+03 1.22102e+04 3.93804e+01 4.65807e+01 -9.05005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44717e+04 -1.52232e+04 -1.24875e+05 3.15496e+04 -9.33251e+04 Temperature Pressure (bar) Constr. rmsd 3.01787e+02 -6.58780e+01 1.95024e-04 DD step 25179999 load imb.: force 19.9% Step Time Lambda 25180000 503600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26665e+03 1.21647e+04 2.14392e+01 6.79038e+01 -9.13356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43893e+04 -1.53300e+04 -1.25534e+05 3.17602e+04 -9.37740e+04 Temperature Pressure (bar) Constr. rmsd 3.03802e+02 1.07331e+01 2.27218e-04 DD step 25180499 load imb.: force 21.4% Step Time Lambda 25180500 503610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30904e+03 1.21719e+04 3.05521e+01 6.04303e+01 -9.15435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41232e+04 -1.51638e+04 -1.25259e+05 3.16364e+04 -9.36222e+04 Temperature Pressure (bar) Constr. rmsd 3.02618e+02 -1.10212e+02 1.90548e-04 DD step 25180999 load imb.: force 18.5% Step Time Lambda 25181000 503620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15152e+03 1.22739e+04 2.80184e+01 6.15818e+01 -9.08942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43444e+04 -1.53335e+04 -1.25057e+05 3.14498e+04 -9.36075e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 -6.52702e+01 1.91685e-04 DD step 25181499 load imb.: force 16.8% Step Time Lambda 25181500 503630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06921e+03 1.21649e+04 3.99973e+01 5.04348e+01 -9.11662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45842e+04 -1.52329e+04 -1.25659e+05 3.17733e+04 -9.38855e+04 Temperature Pressure (bar) Constr. rmsd 3.03927e+02 6.46914e+01 2.18237e-04 DD step 25181999 load imb.: force 19.6% Step Time Lambda 25182000 503640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06201e+03 1.21601e+04 2.64656e+01 4.29601e+01 -9.12627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49713e+04 -1.53162e+04 -1.26259e+05 3.11935e+04 -9.50652e+04 Temperature Pressure (bar) Constr. rmsd 2.98381e+02 -3.54780e-01 2.01684e-04 DD step 25182499 load imb.: force 22.2% Step Time Lambda 25182500 503650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01682e+03 1.22356e+04 2.46841e+01 4.85893e+01 -9.09763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50674e+04 -1.52351e+04 -1.25953e+05 3.11221e+04 -9.48310e+04 Temperature Pressure (bar) Constr. rmsd 2.97698e+02 -9.09133e+01 1.92931e-04 DD step 25182999 load imb.: force 18.2% Step Time Lambda 25183000 503660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92065e+03 1.19795e+04 2.40723e+01 6.21293e+01 -9.12705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46149e+04 -1.50461e+04 -1.25945e+05 3.16613e+04 -9.42838e+04 Temperature Pressure (bar) Constr. rmsd 3.02856e+02 2.31104e+01 1.93775e-04 DD step 25183499 load imb.: force 17.4% Step Time Lambda 25183500 503670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08675e+03 1.22836e+04 3.36462e+01 5.31164e+01 -9.14859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50119e+04 -1.52380e+04 -1.26279e+05 3.08755e+04 -9.54033e+04 Temperature Pressure (bar) Constr. rmsd 2.95339e+02 -1.58620e+01 1.89089e-04 DD step 25183999 load imb.: force 17.7% Step Time Lambda 25184000 503680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14134e+03 1.19678e+04 1.94385e+01 6.98134e+01 -9.10609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40493e+04 -1.51537e+04 -1.25065e+05 3.18112e+04 -9.32543e+04 Temperature Pressure (bar) Constr. rmsd 3.04290e+02 -7.52729e+01 1.95840e-04 DD step 25184499 load imb.: force 21.4% Step Time Lambda 25184500 503690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11713e+03 1.22974e+04 4.44374e+01 5.52465e+01 -9.06389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53251e+04 -1.53662e+04 -1.25816e+05 3.13983e+04 -9.44178e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 4.53323e+01 1.99385e-04 DD step 25184999 load imb.: force 20.6% Step Time Lambda 25185000 503700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91975e+03 1.21577e+04 4.32570e+01 4.71868e+01 -9.06615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45138e+04 -1.51620e+04 -1.25169e+05 3.16502e+04 -9.35192e+04 Temperature Pressure (bar) Constr. rmsd 3.02750e+02 -2.06051e+00 1.93167e-04 DD step 25185499 load imb.: force 19.1% Step Time Lambda 25185500 503710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15866e+03 1.21355e+04 4.39519e+01 6.20111e+01 -9.06125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51305e+04 -1.52437e+04 -1.25587e+05 3.16955e+04 -9.38912e+04 Temperature Pressure (bar) Constr. rmsd 3.03183e+02 1.43458e+02 1.85807e-04 DD step 25185999 load imb.: force 18.1% Step Time Lambda 25186000 503720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81661e+03 1.22311e+04 3.44567e+01 5.74810e+01 -9.09493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47715e+04 -1.52235e+04 -1.25805e+05 3.14393e+04 -9.43653e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 2.98555e+01 1.96946e-04 DD step 25186499 load imb.: force 19.2% Step Time Lambda 25186500 503730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21641e+03 1.21312e+04 2.54377e+01 4.27402e+01 -9.12606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45899e+04 -1.52681e+04 -1.25703e+05 3.17357e+04 -9.39672e+04 Temperature Pressure (bar) Constr. rmsd 3.03567e+02 -2.76913e+01 2.01370e-04 DD step 25186999 load imb.: force 20.1% Step Time Lambda 25187000 503740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92407e+03 1.21977e+04 4.15536e+01 8.14449e+01 -9.15853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41686e+04 -1.51333e+04 -1.25642e+05 3.13758e+04 -9.42667e+04 Temperature Pressure (bar) Constr. rmsd 3.00124e+02 -2.79340e+01 2.06559e-04 DD step 25187499 load imb.: force 20.5% Step Time Lambda 25187500 503750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14307e+03 1.24633e+04 2.86365e+01 6.84135e+01 -9.15089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51022e+04 -1.53141e+04 -1.26222e+05 3.21382e+04 -9.40835e+04 Temperature Pressure (bar) Constr. rmsd 3.07418e+02 2.04502e+01 2.10681e-04 DD step 25187999 load imb.: force 16.9% Step Time Lambda 25188000 503760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93431e+03 1.22065e+04 4.08771e+01 5.75932e+01 -9.06459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46404e+04 -1.50913e+04 -1.25138e+05 3.15604e+04 -9.35780e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 2.67983e+01 1.93969e-04 DD step 25188499 load imb.: force 18.9% Step Time Lambda 25188500 503770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12184e+03 1.21873e+04 2.58205e+01 5.90235e+01 -9.18683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45911e+04 -1.52055e+04 -1.26271e+05 3.12880e+04 -9.49829e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 -9.08290e+01 2.01156e-04 DD step 25188999 load imb.: force 19.2% Step Time Lambda 25189000 503780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03558e+03 1.22718e+04 2.00845e+01 5.17794e+01 -9.11565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53774e+04 -1.52564e+04 -1.26411e+05 3.15218e+04 -9.48891e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 4.17132e+01 1.92081e-04 DD step 25189499 load imb.: force 20.4% Step Time Lambda 25189500 503790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19081e+03 1.20794e+04 2.53892e+01 6.19699e+01 -9.16965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48774e+04 -1.52185e+04 -1.26435e+05 3.16443e+04 -9.47906e+04 Temperature Pressure (bar) Constr. rmsd 3.02693e+02 4.83429e+01 2.10022e-04 DD step 25189999 load imb.: force 17.3% Step Time Lambda 25190000 503800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95586e+03 1.21243e+04 2.69693e+01 8.34407e+01 -9.09093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42672e+04 -1.51261e+04 -1.25112e+05 3.12339e+04 -9.38781e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 -7.35329e+01 1.98293e-04 DD step 25190499 load imb.: force 17.6% Step Time Lambda 25190500 503810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05528e+03 1.21253e+04 2.50642e+01 6.18178e+01 -9.14195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48866e+04 -1.53148e+04 -1.26353e+05 3.10288e+04 -9.53247e+04 Temperature Pressure (bar) Constr. rmsd 2.96805e+02 2.05963e+01 1.85448e-04 DD step 25190999 load imb.: force 20.5% Step Time Lambda 25191000 503820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97056e+03 1.20544e+04 3.71808e+01 7.61676e+01 -9.12206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46209e+04 -1.52137e+04 -1.25917e+05 3.08429e+04 -9.50740e+04 Temperature Pressure (bar) Constr. rmsd 2.95027e+02 -1.15218e+02 1.85152e-04 DD step 25191499 load imb.: force 20.4% Step Time Lambda 25191500 503830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98700e+03 1.22360e+04 2.68598e+01 7.58371e+01 -9.17060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50082e+04 -1.52633e+04 -1.26652e+05 3.13528e+04 -9.52989e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 -5.47159e+00 2.00436e-04 DD step 25191999 load imb.: force 20.3% Step Time Lambda 25192000 503840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04884e+03 1.23607e+04 2.26918e+01 7.46989e+01 -9.13004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52669e+04 -1.55254e+04 -1.26586e+05 3.09491e+04 -9.56367e+04 Temperature Pressure (bar) Constr. rmsd 2.96043e+02 5.27738e+01 1.82290e-04 DD step 25192499 load imb.: force 18.7% Step Time Lambda 25192500 503850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05467e+03 1.21458e+04 3.64092e+01 5.51322e+01 -9.14594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42787e+04 -1.52692e+04 -1.25715e+05 3.08269e+04 -9.48885e+04 Temperature Pressure (bar) Constr. rmsd 2.94874e+02 -2.21069e+01 1.89446e-04 DD step 25192999 load imb.: force 19.7% Step Time Lambda 25193000 503860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02463e+03 1.22275e+04 4.60653e+01 5.10522e+01 -9.12740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49028e+04 -1.52767e+04 -1.26104e+05 3.13255e+04 -9.47788e+04 Temperature Pressure (bar) Constr. rmsd 2.99644e+02 3.92674e+01 1.90680e-04 DD step 25193499 load imb.: force 17.3% Step Time Lambda 25193500 503870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94317e+03 1.25007e+04 2.99736e+01 7.16145e+01 -9.11874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46130e+04 -1.53048e+04 -1.25560e+05 3.09840e+04 -9.45758e+04 Temperature Pressure (bar) Constr. rmsd 2.96377e+02 6.52096e+00 1.99431e-04 DD step 25193999 load imb.: force 17.5% Step Time Lambda 25194000 503880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27254e+03 1.23880e+04 4.64060e+01 6.13550e+01 -9.09710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51314e+04 -1.53789e+04 -1.25713e+05 3.15000e+04 -9.42130e+04 Temperature Pressure (bar) Constr. rmsd 3.01313e+02 -2.97798e+01 2.00964e-04 DD step 25194499 load imb.: force 21.1% Step Time Lambda 25194500 503890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15104e+03 1.24734e+04 2.76939e+01 6.31559e+01 -9.12287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50695e+04 -1.54027e+04 -1.25986e+05 3.12525e+04 -9.47332e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 -2.72050e+01 1.95320e-04 DD step 25194999 load imb.: force 21.2% Step Time Lambda 25195000 503900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10096e+03 1.22540e+04 3.11967e+01 6.81783e+01 -9.14179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51717e+04 -1.53386e+04 -1.26474e+05 3.17860e+04 -9.46878e+04 Temperature Pressure (bar) Constr. rmsd 3.04048e+02 3.94274e+00 2.02623e-04 DD step 25195499 load imb.: force 20.5% Step Time Lambda 25195500 503910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01931e+03 1.21170e+04 2.48191e+01 8.34407e+01 -9.07658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44671e+04 -1.51565e+04 -1.25145e+05 3.12494e+04 -9.38953e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 5.66978e+01 1.98371e-04 DD step 25195999 load imb.: force 17.5% Step Time Lambda 25196000 503920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04721e+03 1.20990e+04 5.32882e+01 7.64010e+01 -9.07565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42950e+04 -1.52285e+04 -1.25004e+05 3.12022e+04 -9.38020e+04 Temperature Pressure (bar) Constr. rmsd 2.98464e+02 -1.63630e+00 1.96376e-04 DD step 25196499 load imb.: force 21.9% Step Time Lambda 25196500 503930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15512e+03 1.23155e+04 4.71647e+01 5.40777e+01 -9.10601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46222e+04 -1.53610e+04 -1.25471e+05 3.16502e+04 -9.38212e+04 Temperature Pressure (bar) Constr. rmsd 3.02749e+02 2.19301e+01 1.84824e-04 DD step 25196999 load imb.: force 19.7% Step Time Lambda 25197000 503940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23384e+03 1.22104e+04 5.25494e+01 4.64136e+01 -9.12517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47565e+04 -1.53561e+04 -1.25821e+05 3.16819e+04 -9.41392e+04 Temperature Pressure (bar) Constr. rmsd 3.03052e+02 9.80318e+01 2.03693e-04 DD step 25197499 load imb.: force 16.4% Step Time Lambda 25197500 503950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92658e+03 1.21483e+04 3.13750e+01 6.42349e+01 -9.07837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53667e+04 -1.51808e+04 -1.26161e+05 3.12368e+04 -9.49240e+04 Temperature Pressure (bar) Constr. rmsd 2.98795e+02 7.06444e+01 1.97071e-04 DD step 25197999 load imb.: force 20.6% Step Time Lambda 25198000 503960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03740e+03 1.21935e+04 3.80092e+01 5.09394e+01 -9.16846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45165e+04 -1.53820e+04 -1.26263e+05 3.12083e+04 -9.50549e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 4.29751e+00 1.94932e-04 DD step 25198499 load imb.: force 18.0% Step Time Lambda 25198500 503970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97794e+03 1.21576e+04 3.06238e+01 6.43601e+01 -9.14378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41082e+04 -1.51281e+04 -1.25444e+05 3.13320e+04 -9.41115e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 -3.73453e+01 1.96911e-04 DD step 25198999 load imb.: force 18.9% Step Time Lambda 25199000 503980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02656e+03 1.19839e+04 3.62709e+01 6.27702e+01 -9.15506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45908e+04 -1.52586e+04 -1.26290e+05 3.11224e+04 -9.51681e+04 Temperature Pressure (bar) Constr. rmsd 2.97700e+02 -4.87160e+01 1.82988e-04 DD step 25199499 load imb.: force 18.4% Step Time Lambda 25199500 503990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11112e+03 1.24043e+04 2.81840e+01 5.88796e+01 -9.12876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49614e+04 -1.52632e+04 -1.25910e+05 3.13732e+04 -9.45364e+04 Temperature Pressure (bar) Constr. rmsd 3.00100e+02 -1.21570e+02 1.89372e-04 DD step 25199999 load imb.: force 18.9% Step Time Lambda 25200000 504000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00759e+03 1.21559e+04 2.17746e+01 6.55350e+01 -9.12005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44637e+04 -1.51074e+04 -1.25521e+05 3.12437e+04 -9.42771e+04 Temperature Pressure (bar) Constr. rmsd 2.98861e+02 -7.32070e+01 1.91248e-04 DD step 25200499 load imb.: force 21.3% Step Time Lambda 25200500 504010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95814e+03 1.22583e+04 3.32494e+01 5.63635e+01 -9.14250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44674e+04 -1.51977e+04 -1.25784e+05 3.12305e+04 -9.45535e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 -7.03808e+00 1.94335e-04 DD step 25200999 load imb.: force 19.5% Step Time Lambda 25201000 504020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06423e+03 1.20377e+04 2.76058e+01 8.46313e+01 -9.17356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47133e+04 -1.51857e+04 -1.26420e+05 3.12393e+04 -9.51811e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 -3.95436e+01 1.89100e-04 DD step 25201499 load imb.: force 17.4% Step Time Lambda 25201500 504030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03144e+03 1.23276e+04 3.84894e+01 5.42308e+01 -9.13998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44717e+04 -1.51800e+04 -1.25600e+05 3.15743e+04 -9.40254e+04 Temperature Pressure (bar) Constr. rmsd 3.02023e+02 1.15558e+02 1.98231e-04 DD step 25201999 load imb.: force 22.6% Step Time Lambda 25202000 504040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09031e+03 1.23247e+04 5.27774e+01 5.95450e+01 -9.12897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43922e+04 -1.51324e+04 -1.25287e+05 3.15540e+04 -9.37330e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 7.15714e+01 1.92606e-04 DD step 25202499 load imb.: force 20.0% Step Time Lambda 25202500 504050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04534e+03 1.21625e+04 4.66560e+01 7.05409e+01 -9.17501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47348e+04 -1.51565e+04 -1.26316e+05 3.18366e+04 -9.44798e+04 Temperature Pressure (bar) Constr. rmsd 3.04533e+02 -1.01379e+02 1.90090e-04 DD step 25202999 load imb.: force 19.2% Step Time Lambda 25203000 504060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97298e+03 1.22024e+04 2.04287e+01 5.22841e+01 -9.10232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52472e+04 -1.53138e+04 -1.26336e+05 3.09445e+04 -9.53916e+04 Temperature Pressure (bar) Constr. rmsd 2.95999e+02 1.50722e+01 1.85686e-04 DD step 25203499 load imb.: force 19.0% Step Time Lambda 25203500 504070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10598e+03 1.23865e+04 2.87006e+01 7.17068e+01 -9.10171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54021e+04 -1.53239e+04 -1.26150e+05 3.15612e+04 -9.45891e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 -4.68558e+01 1.93513e-04 DD step 25203999 load imb.: force 20.1% Step Time Lambda 25204000 504080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93466e+03 1.24018e+04 3.88236e+01 5.17613e+01 -9.08555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50577e+04 -1.52569e+04 -1.25743e+05 3.11008e+04 -9.46422e+04 Temperature Pressure (bar) Constr. rmsd 2.97494e+02 -1.23366e+02 1.92993e-04 DD step 25204499 load imb.: force 18.1% Step Time Lambda 25204500 504090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04696e+03 1.21736e+04 3.18745e+01 6.16828e+01 -9.13620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47096e+04 -1.52650e+04 -1.26022e+05 3.12989e+04 -9.47236e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 1.68855e+01 1.90690e-04 DD step 25204999 load imb.: force 18.9% Step Time Lambda 25205000 504100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13415e+03 1.21319e+04 3.18763e+01 6.90605e+01 -9.12067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48622e+04 -1.51115e+04 -1.25813e+05 3.12141e+04 -9.45993e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 3.19992e+01 1.85133e-04 DD step 25205499 load imb.: force 19.7% Step Time Lambda 25205500 504110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05598e+03 1.22549e+04 3.09714e+01 6.28127e+01 -9.11769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45710e+04 -1.52121e+04 -1.25555e+05 3.14421e+04 -9.41132e+04 Temperature Pressure (bar) Constr. rmsd 3.00759e+02 -1.68788e+01 1.90556e-04 DD step 25205999 load imb.: force 20.4% Step Time Lambda 25206000 504120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03602e+03 1.22418e+04 2.24635e+01 9.06414e+01 -9.08207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50955e+04 -1.53802e+04 -1.25906e+05 3.12866e+04 -9.46189e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 9.83386e-01 1.98800e-04 DD step 25206499 load imb.: force 22.6% Step Time Lambda 25206500 504130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10169e+03 1.24215e+04 3.11977e+01 5.44195e+01 -9.15805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.52277e+04 -1.26013e+05 3.16057e+04 -9.44068e+04 Temperature Pressure (bar) Constr. rmsd 3.02324e+02 -9.96143e+01 1.90609e-04 DD step 25206999 load imb.: force 19.8% Step Time Lambda 25207000 504140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08253e+03 1.22196e+04 2.63674e+01 9.51051e+01 -9.07131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53739e+04 -1.52868e+04 -1.25950e+05 3.11367e+04 -9.48135e+04 Temperature Pressure (bar) Constr. rmsd 2.97838e+02 -2.50885e+00 1.95012e-04 DD step 25207499 load imb.: force 17.5% Step Time Lambda 25207500 504150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87257e+03 1.22873e+04 3.83900e+01 7.13005e+01 -9.13249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44778e+04 -1.51307e+04 -1.25664e+05 3.10344e+04 -9.46294e+04 Temperature Pressure (bar) Constr. rmsd 2.96860e+02 1.48304e+01 1.99121e-04 DD step 25207999 load imb.: force 19.6% Step Time Lambda 25208000 504160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89134e+03 1.21293e+04 2.31448e+01 5.66630e+01 -9.12401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46366e+04 -1.51282e+04 -1.25904e+05 3.07813e+04 -9.51232e+04 Temperature Pressure (bar) Constr. rmsd 2.94438e+02 -5.15245e+01 1.91768e-04 DD step 25208499 load imb.: force 19.6% Step Time Lambda 25208500 504170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02680e+03 1.23134e+04 3.31258e+01 5.97933e+01 -9.15996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49683e+04 -1.53761e+04 -1.26511e+05 3.14506e+04 -9.50604e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 -3.28445e+01 2.04623e-04 DD step 25208999 load imb.: force 19.5% Step Time Lambda 25209000 504180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89967e+03 1.24236e+04 2.45835e+01 5.57798e+01 -9.08331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48532e+04 -1.52967e+04 -1.25579e+05 3.18824e+04 -9.36969e+04 Temperature Pressure (bar) Constr. rmsd 3.04971e+02 2.82240e+01 2.06011e-04 DD step 25209499 load imb.: force 20.7% Step Time Lambda 25209500 504190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04772e+03 1.22163e+04 4.56365e+01 7.98986e+01 -9.13862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46275e+04 -1.51131e+04 -1.25737e+05 3.15498e+04 -9.41874e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 5.63105e+01 1.97910e-04 DD step 25209999 load imb.: force 19.1% Step Time Lambda 25210000 504200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24096e+03 1.23285e+04 4.34706e+01 6.02402e+01 -9.15464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50943e+04 -1.53990e+04 -1.26367e+05 3.13886e+04 -9.49780e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 -4.89964e+01 1.92448e-04 DD step 25210499 load imb.: force 21.7% Step Time Lambda 25210500 504210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18491e+03 1.22707e+04 3.67612e+01 6.03007e+01 -9.16622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48264e+04 -1.55104e+04 -1.26446e+05 3.12877e+04 -9.51586e+04 Temperature Pressure (bar) Constr. rmsd 2.99282e+02 5.25340e+00 1.99998e-04 DD step 25210999 load imb.: force 19.5% Step Time Lambda 25211000 504220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97059e+03 1.23586e+04 4.25239e+01 5.82335e+01 -9.13896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48733e+04 -1.53052e+04 -1.26138e+05 3.15512e+04 -9.45869e+04 Temperature Pressure (bar) Constr. rmsd 3.01803e+02 -2.29613e+01 1.93230e-04 DD step 25211499 load imb.: force 19.4% Step Time Lambda 25211500 504230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09284e+03 1.22424e+04 1.93585e+01 4.70894e+01 -9.11805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46246e+04 -1.51572e+04 -1.25561e+05 3.17788e+04 -9.37818e+04 Temperature Pressure (bar) Constr. rmsd 3.03980e+02 -1.62364e+01 1.92155e-04 DD step 25211999 load imb.: force 17.6% Step Time Lambda 25212000 504240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97793e+03 1.24481e+04 3.05105e+01 4.61222e+01 -9.06624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51366e+04 -1.53215e+04 -1.25618e+05 3.14800e+04 -9.41378e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 3.63433e+01 1.92649e-04 DD step 25212499 load imb.: force 18.0% Step Time Lambda 25212500 504250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99979e+03 1.21725e+04 4.04539e+01 5.30608e+01 -9.15071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39426e+04 -1.50600e+04 -1.25244e+05 3.15688e+04 -9.36751e+04 Temperature Pressure (bar) Constr. rmsd 3.01971e+02 3.98776e+00 2.02242e-04 DD step 25212999 load imb.: force 17.6% Step Time Lambda 25213000 504260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10836e+03 1.24099e+04 1.91722e+01 5.54540e+01 -9.14016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54991e+04 -1.53562e+04 -1.26664e+05 3.17990e+04 -9.48651e+04 Temperature Pressure (bar) Constr. rmsd 3.04173e+02 1.25135e+02 2.08358e-04 DD step 25213499 load imb.: force 18.7% Step Time Lambda 25213500 504270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07644e+03 1.22600e+04 3.29577e+01 6.91287e+01 -9.12323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47342e+04 -1.53401e+04 -1.25868e+05 3.14359e+04 -9.44323e+04 Temperature Pressure (bar) Constr. rmsd 3.00699e+02 -8.52283e+01 1.92538e-04 DD step 25213999 load imb.: force 20.5% Step Time Lambda 25214000 504280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07064e+03 1.22630e+04 4.77373e+01 6.31271e+01 -9.11423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48906e+04 -1.53290e+04 -1.25917e+05 3.15943e+04 -9.43231e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 -2.12181e+01 1.97117e-04 DD step 25214499 load imb.: force 17.5% Step Time Lambda 25214500 504290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08808e+03 1.20817e+04 2.74319e+01 5.92111e+01 -9.08375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47190e+04 -1.51779e+04 -1.25478e+05 3.16561e+04 -9.38219e+04 Temperature Pressure (bar) Constr. rmsd 3.02806e+02 5.04929e+01 2.01717e-04 DD step 25214999 load imb.: force 22.1% Step Time Lambda 25215000 504300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08292e+03 1.23528e+04 1.86254e+01 5.08588e+01 -9.13032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50193e+04 -1.52558e+04 -1.26073e+05 3.16319e+04 -9.44412e+04 Temperature Pressure (bar) Constr. rmsd 3.02574e+02 3.71062e+01 1.95452e-04 DD step 25215499 load imb.: force 17.6% Step Time Lambda 25215500 504310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95299e+03 1.21102e+04 3.24959e+01 6.40460e+01 -9.07107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42287e+04 -1.52111e+04 -1.24991e+05 3.07986e+04 -9.41922e+04 Temperature Pressure (bar) Constr. rmsd 2.94604e+02 2.29516e+01 1.81672e-04 DD step 25215999 load imb.: force 23.8% Step Time Lambda 25216000 504320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25197e+03 1.24242e+04 4.95401e+01 9.29829e+01 -9.12520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53026e+04 -1.53111e+04 -1.26047e+05 3.17136e+04 -9.43334e+04 Temperature Pressure (bar) Constr. rmsd 3.03356e+02 2.70343e+01 1.89883e-04 DD step 25216499 load imb.: force 18.6% Step Time Lambda 25216500 504330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04513e+03 1.24521e+04 2.94649e+01 6.74069e+01 -9.15454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50634e+04 -1.53789e+04 -1.26394e+05 3.14566e+04 -9.49371e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 4.47344e+01 1.99370e-04 DD step 25216999 load imb.: force 17.5% Step Time Lambda 25217000 504340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02573e+03 1.24612e+04 3.24742e+01 6.54253e+01 -9.11215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53970e+04 -1.53990e+04 -1.26333e+05 3.08589e+04 -9.54738e+04 Temperature Pressure (bar) Constr. rmsd 2.95180e+02 -7.44980e+01 2.02573e-04 DD step 25217499 load imb.: force 19.5% Step Time Lambda 25217500 504350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98636e+03 1.20400e+04 2.89704e+01 9.08149e+01 -9.15117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44979e+04 -1.52284e+04 -1.26092e+05 3.10903e+04 -9.50017e+04 Temperature Pressure (bar) Constr. rmsd 2.97393e+02 -1.30210e+02 1.83329e-04 DD step 25217999 load imb.: force 21.8% Step Time Lambda 25218000 504360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84922e+03 1.23778e+04 3.78945e+01 6.50548e+01 -9.05258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47138e+04 -1.51805e+04 -1.25090e+05 3.11546e+04 -9.39355e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 -1.08337e+02 1.97767e-04 DD step 25218499 load imb.: force 18.4% Step Time Lambda 25218500 504370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08999e+03 1.21413e+04 1.91764e+01 8.98725e+01 -9.09686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45997e+04 -1.52203e+04 -1.25448e+05 3.07223e+04 -9.47259e+04 Temperature Pressure (bar) Constr. rmsd 2.93873e+02 -6.57858e+01 1.88627e-04 DD step 25218999 load imb.: force 20.2% Step Time Lambda 25219000 504380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94968e+03 1.23715e+04 2.83685e+01 7.27935e+01 -9.08602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56645e+04 -1.52269e+04 -1.26329e+05 3.09765e+04 -9.53527e+04 Temperature Pressure (bar) Constr. rmsd 2.96306e+02 9.20388e+01 2.01781e-04 DD step 25219499 load imb.: force 19.5% Step Time Lambda 25219500 504390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89354e+03 1.22302e+04 2.64343e+01 5.70682e+01 -9.12073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49365e+04 -1.52345e+04 -1.26171e+05 3.11557e+04 -9.50154e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 -1.30009e+02 2.02405e-04 DD step 25219999 load imb.: force 18.8% Step Time Lambda 25220000 504400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01356e+03 1.22478e+04 3.61610e+01 6.35469e+01 -9.09314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43541e+04 -1.52796e+04 -1.25204e+05 3.15208e+04 -9.36832e+04 Temperature Pressure (bar) Constr. rmsd 3.01512e+02 -3.10014e+01 1.91282e-04 DD step 25220499 load imb.: force 22.6% Step Time Lambda 25220500 504410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00834e+03 1.20864e+04 2.29244e+01 5.69607e+01 -9.11499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44977e+04 -1.50844e+04 -1.25557e+05 3.13414e+04 -9.42159e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 1.86120e+01 2.03677e-04 DD step 25220999 load imb.: force 17.8% Step Time Lambda 25221000 504420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99508e+03 1.24061e+04 3.10817e+01 5.45144e+01 -9.12239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52937e+04 -1.53861e+04 -1.26417e+05 3.14192e+04 -9.49977e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 3.00091e+01 1.92371e-04 DD step 25221499 load imb.: force 21.6% Step Time Lambda 25221500 504430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01466e+03 1.21729e+04 2.85627e+01 7.32112e+01 -9.10721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49919e+04 -1.52274e+04 -1.26002e+05 3.09324e+04 -9.50698e+04 Temperature Pressure (bar) Constr. rmsd 2.95883e+02 -2.46905e+01 1.88141e-04 DD step 25221999 load imb.: force 19.3% Step Time Lambda 25222000 504440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97979e+03 1.23517e+04 4.84995e+01 4.89207e+01 -9.12588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51375e+04 -1.51945e+04 -1.26162e+05 3.14892e+04 -9.46727e+04 Temperature Pressure (bar) Constr. rmsd 3.01209e+02 6.46298e+01 1.87347e-04 DD step 25222499 load imb.: force 21.2% Step Time Lambda 25222500 504450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03434e+03 1.21675e+04 3.28465e+01 6.07881e+01 -9.09819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47705e+04 -1.51762e+04 -1.25633e+05 3.17128e+04 -9.39203e+04 Temperature Pressure (bar) Constr. rmsd 3.03348e+02 1.31642e+02 2.06494e-04 DD step 25222999 load imb.: force 16.9% Step Time Lambda 25223000 504460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84628e+03 1.22759e+04 2.08840e+01 4.95178e+01 -9.12350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46444e+04 -1.51742e+04 -1.25861e+05 3.11815e+04 -9.46795e+04 Temperature Pressure (bar) Constr. rmsd 2.98266e+02 1.86141e+01 1.87458e-04 DD step 25223499 load imb.: force 24.2% Step Time Lambda 25223500 504470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04346e+03 1.21713e+04 3.36947e+01 4.96176e+01 -9.15593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50673e+04 -1.51941e+04 -1.26523e+05 3.15438e+04 -9.49788e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 -5.10706e+01 1.96961e-04 DD step 25223999 load imb.: force 18.3% Step Time Lambda 25224000 504480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00267e+03 1.22512e+04 3.69630e+01 4.89112e+01 -9.10633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45985e+04 -1.52642e+04 -1.25586e+05 3.13774e+04 -9.42089e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 5.61222e+01 2.00277e-04 DD step 25224499 load imb.: force 21.8% Step Time Lambda 25224500 504490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99125e+03 1.21794e+04 4.14421e+01 7.13670e+01 -9.09100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45332e+04 -1.51381e+04 -1.25298e+05 3.13947e+04 -9.39031e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 1.83481e+01 1.92497e-04 DD step 25224999 load imb.: force 23.1% Step Time Lambda 25225000 504500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76329e+03 1.23396e+04 3.73646e+01 6.28533e+01 -9.15850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49529e+04 -1.52588e+04 -1.26594e+05 3.11126e+04 -9.54811e+04 Temperature Pressure (bar) Constr. rmsd 2.97608e+02 -7.32831e+01 1.90995e-04 DD step 25225499 load imb.: force 18.5% Step Time Lambda 25225500 504510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22416e+03 1.22639e+04 3.74346e+01 6.26450e+01 -9.12763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46463e+04 -1.53481e+04 -1.25683e+05 3.11412e+04 -9.45414e+04 Temperature Pressure (bar) Constr. rmsd 2.97881e+02 1.26329e+01 1.91896e-04 DD step 25225999 load imb.: force 20.0% Step Time Lambda 25226000 504520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03942e+03 1.20901e+04 3.12443e+01 7.08597e+01 -9.07692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49033e+04 -1.51338e+04 -1.25575e+05 3.13962e+04 -9.41784e+04 Temperature Pressure (bar) Constr. rmsd 3.00320e+02 2.72151e+01 2.05176e-04 DD step 25226499 load imb.: force 17.9% Step Time Lambda 25226500 504530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03293e+03 1.20465e+04 3.41006e+01 7.14106e+01 -9.14277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45292e+04 -1.50495e+04 -1.25821e+05 3.12308e+04 -9.45906e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 5.46555e+01 1.87923e-04 DD step 25226999 load imb.: force 22.6% Step Time Lambda 25227000 504540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08333e+03 1.22128e+04 2.30084e+01 7.29978e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52100e+04 -1.54638e+04 -1.26516e+05 3.10903e+04 -9.54252e+04 Temperature Pressure (bar) Constr. rmsd 2.97394e+02 2.80244e+01 2.00416e-04 DD step 25227499 load imb.: force 18.3% Step Time Lambda 25227500 504550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97464e+03 1.23467e+04 3.02486e+01 7.86931e+01 -9.12368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40416e+04 -1.52255e+04 -1.25074e+05 3.11323e+04 -9.39413e+04 Temperature Pressure (bar) Constr. rmsd 2.97796e+02 -1.12950e+02 1.95207e-04 DD step 25227999 load imb.: force 19.7% Step Time Lambda 25228000 504560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02454e+03 1.21748e+04 3.10674e+01 7.05440e+01 -9.10684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46073e+04 -1.51860e+04 -1.25561e+05 3.13339e+04 -9.42267e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 -2.56752e+01 2.01040e-04 DD step 25228499 load imb.: force 17.2% Step Time Lambda 25228500 504570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05815e+03 1.20748e+04 2.84788e+01 4.17992e+01 -9.09945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48114e+04 -1.52388e+04 -1.25841e+05 3.13779e+04 -9.44636e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 -2.48031e+01 1.93501e-04 DD step 25228999 load imb.: force 18.0% Step Time Lambda 25229000 504580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95474e+03 1.22998e+04 4.09493e+01 4.90240e+01 -9.12840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52689e+04 -1.52933e+04 -1.26502e+05 3.14563e+04 -9.50454e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 9.37658e+01 2.00795e-04 DD step 25229499 load imb.: force 17.5% Step Time Lambda 25229500 504590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10160e+03 1.21019e+04 3.51303e+01 5.36157e+01 -9.10352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48717e+04 -1.52129e+04 -1.25828e+05 3.17038e+04 -9.41237e+04 Temperature Pressure (bar) Constr. rmsd 3.03262e+02 -7.16143e+01 1.98516e-04 DD step 25229999 load imb.: force 19.1% Step Time Lambda 25230000 504600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99971e+03 1.22173e+04 2.54191e+01 7.24107e+01 -9.12846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49188e+04 -1.52998e+04 -1.26188e+05 3.13780e+04 -9.48103e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 -3.50140e+00 2.01972e-04 DD step 25230499 load imb.: force 20.7% Step Time Lambda 25230500 504610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10871e+03 1.22771e+04 5.09491e+01 6.03484e+01 -9.20058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42456e+04 -1.52463e+04 -1.26001e+05 3.17377e+04 -9.42628e+04 Temperature Pressure (bar) Constr. rmsd 3.03587e+02 -5.88677e+01 1.97828e-04 DD step 25230999 load imb.: force 16.8% Step Time Lambda 25231000 504620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08726e+03 1.22647e+04 4.92843e+01 6.09236e+01 -9.12735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48200e+04 -1.53099e+04 -1.25941e+05 3.13994e+04 -9.45419e+04 Temperature Pressure (bar) Constr. rmsd 3.00350e+02 -6.35721e+01 1.99771e-04 DD step 25231499 load imb.: force 19.5% Step Time Lambda 25231500 504630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13881e+03 1.24372e+04 2.20161e+01 5.56448e+01 -9.03952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54325e+04 -1.54154e+04 -1.25589e+05 3.13800e+04 -9.42094e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 -8.68019e+00 2.04520e-04 DD step 25231999 load imb.: force 21.5% Step Time Lambda 25232000 504640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95821e+03 1.22165e+04 3.89163e+01 6.10410e+01 -9.11742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45706e+04 -1.52355e+04 -1.25706e+05 3.11149e+04 -9.45907e+04 Temperature Pressure (bar) Constr. rmsd 2.97629e+02 1.06783e+02 1.96886e-04 DD step 25232499 load imb.: force 18.5% Step Time Lambda 25232500 504650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10093e+03 1.24381e+04 3.65122e+01 7.49635e+01 -9.12740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55890e+04 -1.53706e+04 -1.26583e+05 3.13578e+04 -9.52254e+04 Temperature Pressure (bar) Constr. rmsd 2.99953e+02 1.05611e+02 2.06150e-04 DD step 25232999 load imb.: force 21.5% Step Time Lambda 25233000 504660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12075e+03 1.24069e+04 3.49266e+01 8.41404e+01 -9.06123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50354e+04 -1.54018e+04 -1.25403e+05 3.06207e+04 -9.47820e+04 Temperature Pressure (bar) Constr. rmsd 2.92902e+02 6.18869e+01 1.99946e-04 DD step 25233499 load imb.: force 17.8% Step Time Lambda 25233500 504670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.66924e+03 1.21562e+04 4.01790e+01 6.80704e+01 -9.08213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47502e+04 -1.50802e+04 -1.25718e+05 3.13565e+04 -9.43615e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 -7.55499e+01 1.90201e-04 DD step 25233999 load imb.: force 18.7% Step Time Lambda 25234000 504680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96851e+03 1.23065e+04 5.33539e+01 4.42514e+01 -9.13472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46076e+04 -1.52067e+04 -1.25789e+05 3.07846e+04 -9.50042e+04 Temperature Pressure (bar) Constr. rmsd 2.94470e+02 -3.96632e+01 2.05110e-04 DD step 25234499 load imb.: force 17.7% Step Time Lambda 25234500 504690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03924e+03 1.22255e+04 3.32730e+01 6.50897e+01 -9.07081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43912e+04 -1.52849e+04 -1.25021e+05 3.15712e+04 -9.34498e+04 Temperature Pressure (bar) Constr. rmsd 3.01994e+02 -1.46328e+01 2.20037e-04 DD step 25234999 load imb.: force 19.7% Step Time Lambda 25235000 504700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91181e+03 1.22388e+04 2.82707e+01 7.48798e+01 -9.13687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45877e+04 -1.52013e+04 -1.25904e+05 3.14279e+04 -9.44760e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 -6.96537e+01 2.00248e-04 DD step 25235499 load imb.: force 19.3% Step Time Lambda 25235500 504710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14011e+03 1.22152e+04 4.18063e+01 6.14122e+01 -9.11980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47281e+04 -1.51509e+04 -1.25618e+05 3.14316e+04 -9.41868e+04 Temperature Pressure (bar) Constr. rmsd 3.00659e+02 1.09099e+02 1.97553e-04 DD step 25235999 load imb.: force 18.1% Step Time Lambda 25236000 504720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17097e+03 1.23055e+04 4.74771e+01 6.71235e+01 -9.09393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53362e+04 -1.52689e+04 -1.25953e+05 3.13371e+04 -9.46162e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 5.35848e+01 1.97517e-04 DD step 25236499 load imb.: force 18.8% Step Time Lambda 25236500 504730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08488e+03 1.22565e+04 3.71207e+01 5.28782e+01 -9.07573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56675e+04 -1.53338e+04 -1.26327e+05 3.18108e+04 -9.45164e+04 Temperature Pressure (bar) Constr. rmsd 3.04286e+02 8.75604e+01 1.92405e-04 DD step 25236999 load imb.: force 20.7% Step Time Lambda 25237000 504740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89327e+03 1.20135e+04 4.81255e+01 7.87461e+01 -9.02314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42682e+04 -1.52211e+04 -1.24687e+05 3.16705e+04 -9.30166e+04 Temperature Pressure (bar) Constr. rmsd 3.02943e+02 1.57000e+01 1.95556e-04 DD step 25237499 load imb.: force 22.9% Step Time Lambda 25237500 504750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16097e+03 1.23449e+04 2.99088e+01 8.54239e+01 -9.13580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48660e+04 -1.51642e+04 -1.25767e+05 3.14994e+04 -9.42677e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 -6.96964e+00 2.02385e-04 DD step 25237999 load imb.: force 20.1% Step Time Lambda 25238000 504760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42212e+03 1.23525e+04 3.06350e+01 6.45365e+01 -9.10762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45781e+04 -1.55342e+04 -1.25319e+05 3.17215e+04 -9.35973e+04 Temperature Pressure (bar) Constr. rmsd 3.03432e+02 -8.19138e+01 1.94250e-04 DD step 25238499 load imb.: force 20.8% Step Time Lambda 25238500 504770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00870e+03 1.21634e+04 4.11408e+01 5.81090e+01 -9.06788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49469e+04 -1.50979e+04 -1.25452e+05 3.08233e+04 -9.46290e+04 Temperature Pressure (bar) Constr. rmsd 2.94840e+02 1.29107e+02 1.96793e-04 DD step 25238999 load imb.: force 20.3% Step Time Lambda 25239000 504780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03769e+03 1.22347e+04 5.47689e+01 9.17696e+01 -9.12464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58612e+04 -1.53001e+04 -1.26989e+05 3.14809e+04 -9.55079e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 9.05386e+01 1.83442e-04 DD step 25239499 load imb.: force 17.6% Step Time Lambda 25239500 504790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05437e+03 1.20688e+04 4.48773e+01 6.53322e+01 -9.09030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44975e+04 -1.52583e+04 -1.25425e+05 3.13751e+04 -9.40503e+04 Temperature Pressure (bar) Constr. rmsd 3.00118e+02 2.55412e+01 1.95073e-04 DD step 25239999 load imb.: force 18.9% Step Time Lambda 25240000 504800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92577e+03 1.23224e+04 4.10665e+01 7.24550e+01 -9.07673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50610e+04 -1.52558e+04 -1.25722e+05 3.11306e+04 -9.45918e+04 Temperature Pressure (bar) Constr. rmsd 2.97779e+02 -7.33733e+01 2.03932e-04 DD step 25240499 load imb.: force 19.2% Step Time Lambda 25240500 504810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21116e+03 1.22905e+04 4.56205e+01 6.09529e+01 -9.18198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48802e+04 -1.52984e+04 -1.26390e+05 3.15218e+04 -9.48683e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 -5.96575e+01 1.95974e-04 DD step 25240999 load imb.: force 25.2% Step Time Lambda 25241000 504820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02971e+03 1.19861e+04 6.00074e+01 6.02859e+01 -9.09543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49806e+04 -1.51340e+04 -1.25933e+05 3.09218e+04 -9.50110e+04 Temperature Pressure (bar) Constr. rmsd 2.95782e+02 1.37456e+01 1.80264e-04 DD step 25241499 load imb.: force 20.8% Step Time Lambda 25241500 504830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05772e+03 1.25615e+04 5.52846e+01 7.74361e+01 -9.10660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55357e+04 -1.54252e+04 -1.26275e+05 3.11109e+04 -9.51641e+04 Temperature Pressure (bar) Constr. rmsd 2.97591e+02 2.58021e+01 2.01839e-04 DD step 25241999 load imb.: force 18.0% Step Time Lambda 25242000 504840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03907e+03 1.22349e+04 3.05583e+01 5.44807e+01 -9.10430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37756e+04 -1.51282e+04 -1.24588e+05 3.16262e+04 -9.29617e+04 Temperature Pressure (bar) Constr. rmsd 3.02520e+02 1.29066e+01 1.86128e-04 DD step 25242499 load imb.: force 19.5% Step Time Lambda 25242500 504850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82212e+03 1.22421e+04 3.10440e+01 6.10861e+01 -9.07983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48814e+04 -1.50238e+04 -1.25547e+05 3.19040e+04 -9.36431e+04 Temperature Pressure (bar) Constr. rmsd 3.05178e+02 -2.16598e+01 1.97428e-04 DD step 25242999 load imb.: force 18.9% Step Time Lambda 25243000 504860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10697e+03 1.21310e+04 4.86032e+01 6.17522e+01 -9.16522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43911e+04 -1.51990e+04 -1.25894e+05 3.15721e+04 -9.43218e+04 Temperature Pressure (bar) Constr. rmsd 3.02003e+02 1.62129e+01 1.90658e-04 DD step 25243499 load imb.: force 20.1% Step Time Lambda 25243500 504870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02516e+03 1.22259e+04 5.78024e+01 5.96929e+01 -9.07769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50585e+04 -1.52350e+04 -1.25702e+05 3.14068e+04 -9.42949e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 -4.09655e+01 1.94929e-04 DD step 25243999 load imb.: force 19.7% Step Time Lambda 25244000 504880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12664e+03 1.22241e+04 3.41178e+01 6.49538e+01 -9.12177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41692e+04 -1.53712e+04 -1.25308e+05 3.14158e+04 -9.38926e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 -1.11098e+02 1.94763e-04 DD step 25244499 load imb.: force 17.6% Step Time Lambda 25244500 504890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17768e+03 1.22541e+04 2.51355e+01 5.15563e+01 -9.12507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51524e+04 -1.53450e+04 -1.26240e+05 3.14754e+04 -9.47643e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 -7.88333e+01 1.94100e-04 DD step 25244999 load imb.: force 19.9% Step Time Lambda 25245000 504900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18139e+03 1.23268e+04 1.40826e+01 5.45764e+01 -9.12159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49180e+04 -1.53465e+04 -1.25904e+05 3.13488e+04 -9.45547e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 2.20884e+01 1.97276e-04 DD step 25245499 load imb.: force 23.8% Step Time Lambda 25245500 504910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95996e+03 1.23515e+04 4.33536e+01 7.56584e+01 -9.10283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51971e+04 -1.52870e+04 -1.26082e+05 3.09823e+04 -9.50996e+04 Temperature Pressure (bar) Constr. rmsd 2.96361e+02 -6.24819e+01 1.96068e-04 DD step 25245999 load imb.: force 20.3% Step Time Lambda 25246000 504920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09597e+03 1.23441e+04 3.14809e+01 5.18349e+01 -9.09530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55067e+04 -1.54275e+04 -1.26364e+05 3.15803e+04 -9.47835e+04 Temperature Pressure (bar) Constr. rmsd 3.02081e+02 9.21804e+01 2.01623e-04 DD step 25246499 load imb.: force 19.9% Step Time Lambda 25246500 504930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02974e+03 1.21752e+04 4.87512e+01 6.45313e+01 -9.14275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47199e+04 -1.51775e+04 -1.26007e+05 3.11359e+04 -9.48708e+04 Temperature Pressure (bar) Constr. rmsd 2.97830e+02 2.70221e+01 1.92562e-04 DD step 25246999 load imb.: force 18.8% Step Time Lambda 25247000 504940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99351e+03 1.22953e+04 6.37541e+01 4.93784e+01 -9.11583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47364e+04 -1.53448e+04 -1.25837e+05 3.08940e+04 -9.49435e+04 Temperature Pressure (bar) Constr. rmsd 2.95516e+02 -7.73208e+01 1.90123e-04 DD step 25247499 load imb.: force 19.4% Step Time Lambda 25247500 504950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16948e+03 1.24476e+04 4.89207e+01 6.40134e+01 -9.06922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56934e+04 -1.54436e+04 -1.26099e+05 3.15364e+04 -9.45627e+04 Temperature Pressure (bar) Constr. rmsd 3.01661e+02 5.11723e+01 2.16593e-04 DD step 25247999 load imb.: force 20.4% Step Time Lambda 25248000 504960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98742e+03 1.21788e+04 4.91702e+01 5.19029e+01 -9.14309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51013e+04 -1.52104e+04 -1.26475e+05 3.12684e+04 -9.52069e+04 Temperature Pressure (bar) Constr. rmsd 2.99098e+02 5.20675e+01 1.98186e-04 DD step 25248499 load imb.: force 23.3% Step Time Lambda 25248500 504970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17348e+03 1.22857e+04 3.63836e+01 5.81681e+01 -9.10683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50771e+04 -1.54027e+04 -1.25994e+05 3.12446e+04 -9.47498e+04 Temperature Pressure (bar) Constr. rmsd 2.98870e+02 7.31420e+01 1.90752e-04 DD step 25248999 load imb.: force 21.1% Step Time Lambda 25249000 504980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12866e+03 1.23767e+04 3.36925e+01 6.42627e+01 -9.11740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51207e+04 -1.53151e+04 -1.26006e+05 3.14261e+04 -9.45804e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 5.01667e+01 1.89552e-04 DD step 25249499 load imb.: force 20.8% Step Time Lambda 25249500 504990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98202e+03 1.22272e+04 2.77568e+01 7.40611e+01 -9.06720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46270e+04 -1.52604e+04 -1.25248e+05 3.14764e+04 -9.37719e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 6.29347e+01 1.96559e-04 DD step 25249999 load imb.: force 19.2% Step Time Lambda 25250000 505000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97320e+03 1.23088e+04 2.34537e+01 8.82032e+01 -9.06712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45734e+04 -1.53506e+04 -1.25201e+05 3.10484e+04 -9.41531e+04 Temperature Pressure (bar) Constr. rmsd 2.96993e+02 -1.40685e+01 1.82126e-04 DD step 25250499 load imb.: force 19.6% Step Time Lambda 25250500 505010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05118e+03 1.21596e+04 5.00447e+01 4.28737e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46720e+04 -1.52215e+04 -1.25666e+05 3.12272e+04 -9.44390e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 5.87337e+01 1.95520e-04 Writing checkpoint, step 25250720 at Fri Nov 28 05:32:35 2014 DD step 25250999 load imb.: force 19.0% Step Time Lambda 25251000 505020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19247e+03 1.21934e+04 3.33064e+01 6.89710e+01 -9.09535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49441e+04 -1.53211e+04 -1.25730e+05 3.13735e+04 -9.43570e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 -4.67624e+01 2.00108e-04 DD step 25251499 load imb.: force 20.5% Step Time Lambda 25251500 505030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16031e+03 1.22035e+04 3.80477e+01 6.32480e+01 -9.08480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45420e+04 -1.52014e+04 -1.25126e+05 3.14985e+04 -9.36278e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 3.78003e+00 1.90913e-04 DD step 25251999 load imb.: force 19.0% Step Time Lambda 25252000 505040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09373e+03 1.23957e+04 3.87264e+01 7.53330e+01 -9.12381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50953e+04 -1.53076e+04 -1.26038e+05 3.14264e+04 -9.46111e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 1.49962e+01 2.07028e-04 DD step 25252499 load imb.: force 17.3% Step Time Lambda 25252500 505050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23043e+03 1.20926e+04 3.78360e+01 6.84485e+01 -9.08702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42275e+04 -1.51767e+04 -1.24845e+05 3.17026e+04 -9.31424e+04 Temperature Pressure (bar) Constr. rmsd 3.03251e+02 1.71013e+01 1.95578e-04 DD step 25252999 load imb.: force 20.4% Step Time Lambda 25253000 505060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31582e+03 1.22043e+04 3.81859e+01 5.01616e+01 -9.16338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45092e+04 -1.53078e+04 -1.25842e+05 3.16050e+04 -9.42373e+04 Temperature Pressure (bar) Constr. rmsd 3.02317e+02 -6.59636e+01 1.91412e-04 DD step 25253499 load imb.: force 17.9% Step Time Lambda 25253500 505070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16114e+03 1.22256e+04 5.38214e+01 6.86110e+01 -9.09997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49558e+04 -1.53023e+04 -1.25749e+05 3.13872e+04 -9.43614e+04 Temperature Pressure (bar) Constr. rmsd 3.00234e+02 1.55149e+01 1.91551e-04 DD step 25253999 load imb.: force 21.7% Step Time Lambda 25254000 505080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15820e+03 1.22535e+04 3.88968e+01 6.85309e+01 -9.15397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45108e+04 -1.53571e+04 -1.25888e+05 3.12947e+04 -9.45938e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 -4.30556e+01 1.93020e-04 DD step 25254499 load imb.: force 21.3% Step Time Lambda 25254500 505090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02148e+03 1.21240e+04 3.44492e+01 6.07618e+01 -9.13161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48637e+04 -1.52623e+04 -1.26201e+05 3.15869e+04 -9.46145e+04 Temperature Pressure (bar) Constr. rmsd 3.02145e+02 -5.35089e+00 2.07299e-04 DD step 25254999 load imb.: force 22.5% Step Time Lambda 25255000 505100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98547e+03 1.20249e+04 4.15857e+01 4.53485e+01 -9.06179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39687e+04 -1.51821e+04 -1.24671e+05 3.12254e+04 -9.34459e+04 Temperature Pressure (bar) Constr. rmsd 2.98686e+02 -2.71967e+01 1.96376e-04 DD step 25255499 load imb.: force 18.1% Step Time Lambda 25255500 505110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19976e+03 1.20184e+04 3.07549e+01 5.29082e+01 -9.09317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45857e+04 -1.50817e+04 -1.25297e+05 3.13192e+04 -9.39780e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 3.94251e+01 1.95268e-04 DD step 25255999 load imb.: force 22.4% Step Time Lambda 25256000 505120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05846e+03 1.20990e+04 3.70612e+01 7.36845e+01 -9.13423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44662e+04 -1.51602e+04 -1.25700e+05 3.14659e+04 -9.42345e+04 Temperature Pressure (bar) Constr. rmsd 3.00987e+02 5.28917e+01 1.99495e-04 DD step 25256499 load imb.: force 24.6% Step Time Lambda 25256500 505130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12520e+03 1.20637e+04 3.07969e+01 6.01598e+01 -9.08691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45236e+04 -1.51329e+04 -1.25246e+05 3.15921e+04 -9.36535e+04 Temperature Pressure (bar) Constr. rmsd 3.02194e+02 4.91774e+00 1.93323e-04 DD step 25256999 load imb.: force 19.4% Step Time Lambda 25257000 505140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00749e+03 1.23173e+04 5.90102e+01 5.57028e+01 -9.18298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50371e+04 -1.50505e+04 -1.26478e+05 3.12768e+04 -9.52011e+04 Temperature Pressure (bar) Constr. rmsd 2.99178e+02 -3.96955e+01 1.98463e-04 DD step 25257499 load imb.: force 19.5% Step Time Lambda 25257500 505150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94509e+03 1.22621e+04 2.81558e+01 3.82863e+01 -9.14835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50778e+04 -1.52896e+04 -1.26577e+05 3.09101e+04 -9.56671e+04 Temperature Pressure (bar) Constr. rmsd 2.95670e+02 5.28658e+01 1.90382e-04 DD step 25257999 load imb.: force 18.5% Step Time Lambda 25258000 505160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92805e+03 1.21914e+04 3.84812e+01 4.30003e+01 -9.09610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46233e+04 -1.51380e+04 -1.25521e+05 3.15890e+04 -9.39324e+04 Temperature Pressure (bar) Constr. rmsd 3.02164e+02 5.22520e+01 1.92650e-04 DD step 25258499 load imb.: force 22.7% Step Time Lambda 25258500 505170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09455e+03 1.21189e+04 2.96294e+01 6.21883e+01 -9.18181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44328e+04 -1.52774e+04 -1.26223e+05 3.16673e+04 -9.45557e+04 Temperature Pressure (bar) Constr. rmsd 3.02913e+02 -4.27635e+01 2.01529e-04 DD step 25258999 load imb.: force 20.3% Step Time Lambda 25259000 505180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02380e+03 1.23855e+04 2.53591e+01 5.85983e+01 -9.11400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52570e+04 -1.53466e+04 -1.26250e+05 3.16016e+04 -9.46487e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 4.25054e+01 2.05979e-04 DD step 25259499 load imb.: force 26.1% Step Time Lambda 25259500 505190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03948e+03 1.23616e+04 2.59489e+01 4.83693e+01 -9.14191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45265e+04 -1.50787e+04 -1.25549e+05 3.12031e+04 -9.43458e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 -4.65507e+01 1.92850e-04 DD step 25259999 load imb.: force 18.8% Step Time Lambda 25260000 505200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18526e+03 1.22391e+04 2.77236e+01 5.33264e+01 -9.14825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51406e+04 -1.53071e+04 -1.26425e+05 3.09301e+04 -9.54947e+04 Temperature Pressure (bar) Constr. rmsd 2.95861e+02 6.40310e+01 1.95763e-04 DD step 25260499 load imb.: force 18.7% Step Time Lambda 25260500 505210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04771e+03 1.21425e+04 4.97850e+01 4.94287e+01 -9.09450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50395e+04 -1.51460e+04 -1.25841e+05 3.14959e+04 -9.43452e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 4.94710e+01 2.03921e-04 DD step 25260999 load imb.: force 18.0% Step Time Lambda 25261000 505220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01379e+03 1.21949e+04 4.57028e+01 4.13960e+01 -9.10301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50026e+04 -1.52924e+04 -1.26029e+05 3.17413e+04 -9.42879e+04 Temperature Pressure (bar) Constr. rmsd 3.03621e+02 7.68940e+01 1.98511e-04 DD step 25261499 load imb.: force 19.3% Step Time Lambda 25261500 505230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32940e+03 1.22401e+04 3.67386e+01 5.82302e+01 -9.13730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48369e+04 -1.54742e+04 -1.26020e+05 3.15965e+04 -9.44231e+04 Temperature Pressure (bar) Constr. rmsd 3.02236e+02 -4.83564e+01 2.04239e-04 DD step 25261999 load imb.: force 20.2% Step Time Lambda 25262000 505240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03314e+03 1.22166e+04 3.64015e+01 5.81673e+01 -9.13456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43047e+04 -1.51318e+04 -1.25438e+05 3.14040e+04 -9.40339e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 2.14747e+01 1.95520e-04 DD step 25262499 load imb.: force 20.0% Step Time Lambda 25262500 505250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19367e+03 1.22296e+04 3.14493e+01 5.60673e+01 -9.08007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52961e+04 -1.52840e+04 -1.25870e+05 3.14156e+04 -9.44545e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 2.86966e+01 1.90723e-04 DD step 25262999 load imb.: force 17.9% Step Time Lambda 25263000 505260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36390e+03 1.26601e+04 2.40558e+01 4.42657e+01 -9.08149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.61711e+04 -1.55896e+04 -1.26483e+05 3.11152e+04 -9.53680e+04 Temperature Pressure (bar) Constr. rmsd 2.97632e+02 1.20074e+02 1.97211e-04 DD step 25263499 load imb.: force 19.9% Step Time Lambda 25263500 505270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99172e+03 1.23088e+04 2.44196e+01 5.20340e+01 -9.08799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55272e+04 -1.53301e+04 -1.26360e+05 3.11760e+04 -9.51841e+04 Temperature Pressure (bar) Constr. rmsd 2.98214e+02 5.35109e+01 1.94862e-04 DD step 25263999 load imb.: force 20.8% Step Time Lambda 25264000 505280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94574e+03 1.20948e+04 2.98657e+01 8.18891e+01 -9.08749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48601e+04 -1.52006e+04 -1.25783e+05 3.17991e+04 -9.39841e+04 Temperature Pressure (bar) Constr. rmsd 3.04174e+02 3.82841e-01 1.95583e-04 DD step 25264499 load imb.: force 18.9% Step Time Lambda 25264500 505290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05847e+03 1.21453e+04 2.57304e+01 7.93443e+01 -9.12386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46844e+04 -1.50846e+04 -1.25699e+05 3.15064e+04 -9.41924e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 6.61546e+01 1.96218e-04 DD step 25264999 load imb.: force 17.9% Step Time Lambda 25265000 505300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14149e+03 1.22221e+04 2.31581e+01 6.19920e+01 -9.11516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46363e+04 -1.52063e+04 -1.25545e+05 3.09732e+04 -9.45722e+04 Temperature Pressure (bar) Constr. rmsd 2.96274e+02 2.11878e+01 1.84807e-04 DD step 25265499 load imb.: force 19.2% Step Time Lambda 25265500 505310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22264e+03 1.23740e+04 2.35210e+01 5.04179e+01 -9.13567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50033e+04 -1.53560e+04 -1.26045e+05 3.13286e+04 -9.47167e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 -4.77484e+00 1.92084e-04 DD step 25265999 load imb.: force 21.3% Step Time Lambda 25266000 505320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16021e+03 1.23301e+04 2.70749e+01 4.95059e+01 -9.12449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46177e+04 -1.53684e+04 -1.25664e+05 3.17410e+04 -9.39231e+04 Temperature Pressure (bar) Constr. rmsd 3.03618e+02 4.10623e+00 1.91554e-04 DD step 25266499 load imb.: force 20.8% Step Time Lambda 25266500 505330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32622e+03 1.21936e+04 3.72204e+01 5.93327e+01 -9.09149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56456e+04 -1.52628e+04 -1.26207e+05 3.13911e+04 -9.48158e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 -8.09661e+01 1.93171e-04 DD step 25266999 load imb.: force 19.3% Step Time Lambda 25267000 505340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94772e+03 1.19471e+04 2.51761e+01 6.66695e+01 -9.07735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47982e+04 -1.51268e+04 -1.25712e+05 3.12311e+04 -9.44807e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -3.11056e+01 1.92980e-04 DD step 25267499 load imb.: force 17.4% Step Time Lambda 25267500 505350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15689e+03 1.23191e+04 1.56761e+01 7.14545e+01 -9.14283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48374e+04 -1.53300e+04 -1.26033e+05 3.12164e+04 -9.48162e+04 Temperature Pressure (bar) Constr. rmsd 2.98600e+02 -9.01601e+01 1.89220e-04 DD step 25267999 load imb.: force 18.6% Step Time Lambda 25268000 505360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01066e+03 1.22353e+04 2.38825e+01 5.45948e+01 -9.10341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51434e+04 -1.51978e+04 -1.26051e+05 3.13113e+04 -9.47395e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 1.28808e+01 1.99619e-04 DD step 25268499 load imb.: force 19.7% Step Time Lambda 25268500 505370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02824e+03 1.21524e+04 3.01572e+01 4.63313e+01 -9.13332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48939e+04 -1.50581e+04 -1.26028e+05 3.09237e+04 -9.51044e+04 Temperature Pressure (bar) Constr. rmsd 2.95800e+02 2.80010e-01 2.01486e-04 DD step 25268999 load imb.: force 22.6% Step Time Lambda 25269000 505380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21040e+03 1.19312e+04 1.65641e+01 5.63904e+01 -9.17330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46757e+04 -1.52751e+04 -1.26469e+05 3.13722e+04 -9.50971e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 -2.21515e+01 2.00544e-04 DD step 25269499 load imb.: force 19.0% Step Time Lambda 25269500 505390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21823e+03 1.21617e+04 4.10963e+01 4.35239e+01 -9.15316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46019e+04 -1.52431e+04 -1.25912e+05 3.10483e+04 -9.48637e+04 Temperature Pressure (bar) Constr. rmsd 2.96993e+02 1.73959e+01 1.84902e-04 DD step 25269999 load imb.: force 17.8% Step Time Lambda 25270000 505400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06817e+03 1.24279e+04 1.46772e+01 5.97462e+01 -9.13843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48711e+04 -1.54098e+04 -1.26095e+05 3.15328e+04 -9.45621e+04 Temperature Pressure (bar) Constr. rmsd 3.01626e+02 -7.31734e+01 1.93152e-04 DD step 25270499 load imb.: force 19.4% Step Time Lambda 25270500 505410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09979e+03 1.24358e+04 2.37947e+01 5.08580e+01 -9.12340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55394e+04 -1.53383e+04 -1.26501e+05 3.13752e+04 -9.51263e+04 Temperature Pressure (bar) Constr. rmsd 3.00119e+02 7.61280e+01 1.95779e-04 DD step 25270999 load imb.: force 18.4% Step Time Lambda 25271000 505420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09093e+03 1.23420e+04 2.38503e+01 5.45484e+01 -9.09480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44375e+04 -1.52437e+04 -1.25118e+05 3.17033e+04 -9.34146e+04 Temperature Pressure (bar) Constr. rmsd 3.03257e+02 -6.37771e+01 1.93343e-04 DD step 25271499 load imb.: force 19.6% Step Time Lambda 25271500 505430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11721e+03 1.19688e+04 3.65987e+01 6.82909e+01 -9.13089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42389e+04 -1.51098e+04 -1.25467e+05 3.17093e+04 -9.37574e+04 Temperature Pressure (bar) Constr. rmsd 3.03315e+02 7.37820e+01 1.88469e-04 DD step 25271999 load imb.: force 20.3% Step Time Lambda 25272000 505440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02330e+03 1.22182e+04 2.20839e+01 6.01810e+01 -9.09833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49682e+04 -1.50612e+04 -1.25689e+05 3.14932e+04 -9.41957e+04 Temperature Pressure (bar) Constr. rmsd 3.01248e+02 1.08725e+02 1.94064e-04 DD step 25272499 load imb.: force 19.3% Step Time Lambda 25272500 505450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06275e+03 1.23353e+04 3.48303e+01 5.69122e+01 -9.10848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52097e+04 -1.51814e+04 -1.25986e+05 3.15649e+04 -9.44211e+04 Temperature Pressure (bar) Constr. rmsd 3.01934e+02 1.19347e-01 2.04242e-04 DD step 25272999 load imb.: force 21.4% Step Time Lambda 25273000 505460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15071e+03 1.23125e+04 2.54678e+01 7.85498e+01 -9.08624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45820e+04 -1.52554e+04 -1.25133e+05 3.16761e+04 -9.34566e+04 Temperature Pressure (bar) Constr. rmsd 3.02997e+02 6.43504e+01 1.97444e-04 DD step 25273499 load imb.: force 19.1% Step Time Lambda 25273500 505470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04795e+03 1.22099e+04 2.36082e+01 8.71399e+01 -9.09340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48658e+04 -1.51712e+04 -1.25602e+05 3.14451e+04 -9.41572e+04 Temperature Pressure (bar) Constr. rmsd 3.00787e+02 -1.55634e+01 1.98424e-04 DD step 25273999 load imb.: force 20.7% Step Time Lambda 25274000 505480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96575e+03 1.19586e+04 3.27041e+01 5.92005e+01 -9.13532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45393e+04 -1.50212e+04 -1.25897e+05 3.09670e+04 -9.49304e+04 Temperature Pressure (bar) Constr. rmsd 2.96214e+02 1.54674e+01 1.93102e-04 DD step 25274499 load imb.: force 21.8% Step Time Lambda 25274500 505490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15008e+03 1.23111e+04 4.20187e+01 5.42962e+01 -9.08275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49828e+04 -1.53677e+04 -1.25621e+05 3.12149e+04 -9.44056e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 -9.74027e+01 1.93833e-04 DD step 25274999 load imb.: force 18.0% Step Time Lambda 25275000 505500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15548e+03 1.24315e+04 4.98683e+01 6.54400e+01 -9.16327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47706e+04 -1.53451e+04 -1.26046e+05 3.11520e+04 -9.48941e+04 Temperature Pressure (bar) Constr. rmsd 2.97984e+02 5.61159e+01 1.91813e-04 DD step 25275499 load imb.: force 21.5% Step Time Lambda 25275500 505510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89448e+03 1.22679e+04 2.00771e+01 6.54419e+01 -9.12530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53051e+04 -1.51793e+04 -1.26490e+05 3.08553e+04 -9.56343e+04 Temperature Pressure (bar) Constr. rmsd 2.95146e+02 3.63898e+01 1.88632e-04 DD step 25275999 load imb.: force 20.7% Step Time Lambda 25276000 505520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10745e+03 1.23423e+04 3.24536e+01 6.07015e+01 -9.10377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46789e+04 -1.53820e+04 -1.25556e+05 3.10539e+04 -9.45018e+04 Temperature Pressure (bar) Constr. rmsd 2.97046e+02 6.09315e+01 1.95658e-04 DD step 25276499 load imb.: force 19.3% Step Time Lambda 25276500 505530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34497e+03 1.20475e+04 3.21550e+01 6.36228e+01 -9.08468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48663e+04 -1.53054e+04 -1.25530e+05 3.12145e+04 -9.43157e+04 Temperature Pressure (bar) Constr. rmsd 2.98582e+02 1.45234e+01 1.90097e-04 DD step 25276999 load imb.: force 19.8% Step Time Lambda 25277000 505540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04586e+03 1.23846e+04 3.13791e+01 6.02775e+01 -9.08291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47907e+04 -1.53076e+04 -1.25405e+05 3.10392e+04 -9.43661e+04 Temperature Pressure (bar) Constr. rmsd 2.96905e+02 -2.62857e+01 2.01649e-04 DD step 25277499 load imb.: force 20.4% Step Time Lambda 25277500 505550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08117e+03 1.21869e+04 4.32238e+01 8.20904e+01 -9.16209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45873e+04 -1.52220e+04 -1.26037e+05 3.14618e+04 -9.45750e+04 Temperature Pressure (bar) Constr. rmsd 3.00948e+02 4.07796e+01 1.90540e-04 DD step 25277999 load imb.: force 22.1% Step Time Lambda 25278000 505560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15845e+03 1.22041e+04 3.63926e+01 7.60686e+01 -9.14585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44530e+04 -1.51830e+04 -1.25619e+05 3.13079e+04 -9.43116e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 -3.16288e+01 1.97349e-04 DD step 25278499 load imb.: force 19.4% Step Time Lambda 25278500 505570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03189e+03 1.24449e+04 2.95141e+01 5.66744e+01 -9.04134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53419e+04 -1.53161e+04 -1.25508e+05 3.14935e+04 -9.40149e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 5.14296e+01 1.96985e-04 DD step 25278999 load imb.: force 17.3% Step Time Lambda 25279000 505580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16204e+03 1.23050e+04 2.52668e+01 5.89028e+01 -9.10286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52865e+04 -1.53433e+04 -1.26107e+05 3.10881e+04 -9.50190e+04 Temperature Pressure (bar) Constr. rmsd 2.97373e+02 1.86493e+01 1.88133e-04 DD step 25279499 load imb.: force 17.4% Step Time Lambda 25279500 505590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04672e+03 1.20468e+04 3.88826e+01 5.75964e+01 -9.07186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47513e+04 -1.53063e+04 -1.25586e+05 3.12795e+04 -9.43068e+04 Temperature Pressure (bar) Constr. rmsd 2.99204e+02 -6.10106e+01 2.14158e-04 DD step 25279999 load imb.: force 20.7% Step Time Lambda 25280000 505600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29476e+03 1.26065e+04 2.75871e+01 6.33933e+01 -9.10595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53675e+04 -1.55010e+04 -1.25936e+05 3.13292e+04 -9.46067e+04 Temperature Pressure (bar) Constr. rmsd 2.99679e+02 -4.25943e+01 1.99530e-04 DD step 25280499 load imb.: force 17.7% Step Time Lambda 25280500 505610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08921e+03 1.19716e+04 2.58290e+01 3.44627e+01 -9.09789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44880e+04 -1.51725e+04 -1.25518e+05 3.13228e+04 -9.41955e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 3.19405e+01 1.94457e-04 DD step 25280999 load imb.: force 17.9% Step Time Lambda 25281000 505620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15334e+03 1.19895e+04 2.94969e+01 5.64761e+01 -9.19082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40720e+04 -1.50299e+04 -1.25781e+05 3.12610e+04 -9.45203e+04 Temperature Pressure (bar) Constr. rmsd 2.99026e+02 -4.47433e+00 2.02245e-04 DD step 25281499 load imb.: force 18.8% Step Time Lambda 25281500 505630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26408e+03 1.21089e+04 3.38688e+01 4.31400e+01 -9.15223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43589e+04 -1.50817e+04 -1.25513e+05 3.12494e+04 -9.42634e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 -1.54701e+01 1.88796e-04 DD step 25281999 load imb.: force 21.2% Step Time Lambda 25282000 505640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05772e+03 1.21817e+04 3.01114e+01 5.31894e+01 -9.10918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50237e+04 -1.51158e+04 -1.25909e+05 3.10886e+04 -9.48200e+04 Temperature Pressure (bar) Constr. rmsd 2.97377e+02 1.07192e+02 1.88564e-04 DD step 25282499 load imb.: force 17.0% Step Time Lambda 25282500 505650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12422e+03 1.22175e+04 3.41567e+01 5.63926e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52472e+04 -1.52238e+04 -1.26306e+05 3.17290e+04 -9.45769e+04 Temperature Pressure (bar) Constr. rmsd 3.03503e+02 -9.24020e+00 2.01180e-04 DD step 25282999 load imb.: force 19.0% Step Time Lambda 25283000 505660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39225e+03 1.21096e+04 4.70395e+01 5.55707e+01 -9.09857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50526e+04 -1.52516e+04 -1.25686e+05 3.15913e+04 -9.40942e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 5.18694e+01 2.02505e-04 DD step 25283499 load imb.: force 22.6% Step Time Lambda 25283500 505670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33865e+03 1.22978e+04 3.95748e+01 5.41787e+01 -9.09946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48203e+04 -1.53201e+04 -1.25405e+05 3.14014e+04 -9.40035e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 6.39747e+01 2.06543e-04 DD step 25283999 load imb.: force 21.0% Step Time Lambda 25284000 505680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89842e+03 1.21668e+04 2.92819e+01 5.15609e+01 -9.11936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48793e+04 -1.52643e+04 -1.26191e+05 3.16693e+04 -9.45217e+04 Temperature Pressure (bar) Constr. rmsd 3.02933e+02 2.25922e+01 1.96969e-04 DD step 25284499 load imb.: force 17.7% Step Time Lambda 25284500 505690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20103e+03 1.21957e+04 3.18843e+01 4.49883e+01 -9.10922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45659e+04 -1.52369e+04 -1.25421e+05 3.12113e+04 -9.42100e+04 Temperature Pressure (bar) Constr. rmsd 2.98552e+02 -1.74310e+01 1.97529e-04 DD step 25284999 load imb.: force 17.8% Step Time Lambda 25285000 505700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86110e+03 1.22411e+04 2.73824e+01 4.46015e+01 -9.12309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48540e+04 -1.53151e+04 -1.26226e+05 3.10724e+04 -9.51534e+04 Temperature Pressure (bar) Constr. rmsd 2.97223e+02 -1.01838e+01 1.86307e-04 DD step 25285499 load imb.: force 17.7% Step Time Lambda 25285500 505710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00213e+03 1.22379e+04 2.19375e+01 4.50450e+01 -9.12810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51119e+04 -1.52150e+04 -1.26301e+05 3.14282e+04 -9.48727e+04 Temperature Pressure (bar) Constr. rmsd 3.00626e+02 1.11638e+02 1.83372e-04 DD step 25285999 load imb.: force 19.9% Step Time Lambda 25286000 505720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95723e+03 1.19352e+04 3.00910e+01 5.00578e+01 -9.12421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45454e+04 -1.51178e+04 -1.25933e+05 3.14277e+04 -9.45050e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 1.67090e+01 1.99293e-04 DD step 25286499 load imb.: force 18.8% Step Time Lambda 25286500 505730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02063e+03 1.20427e+04 3.83004e+01 5.57266e+01 -9.14503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46971e+04 -1.52078e+04 -1.26198e+05 3.17267e+04 -9.44711e+04 Temperature Pressure (bar) Constr. rmsd 3.03482e+02 3.09090e+01 2.10847e-04 DD step 25286999 load imb.: force 18.8% Step Time Lambda 25287000 505740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02936e+03 1.23372e+04 2.13775e+01 6.29521e+01 -9.15212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44740e+04 -1.53382e+04 -1.25883e+05 3.14977e+04 -9.43849e+04 Temperature Pressure (bar) Constr. rmsd 3.01291e+02 5.89715e+00 2.06618e-04 DD step 25287499 load imb.: force 21.4% Step Time Lambda 25287500 505750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13282e+03 1.23045e+04 2.71324e+01 5.95879e+01 -9.15499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44302e+04 -1.51922e+04 -1.25648e+05 3.15374e+04 -9.41110e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 2.61791e+00 2.00211e-04 DD step 25287999 load imb.: force 19.9% Step Time Lambda 25288000 505760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12362e+03 1.22919e+04 2.20151e+01 6.61648e+01 -9.11235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46950e+04 -1.52681e+04 -1.25583e+05 3.16889e+04 -9.38939e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 -3.18297e+01 1.95565e-04 DD step 25288499 load imb.: force 19.0% Step Time Lambda 25288500 505770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02161e+03 1.21508e+04 4.20798e+01 6.63960e+01 -9.09910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50355e+04 -1.50850e+04 -1.25831e+05 3.12954e+04 -9.45351e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 9.91170e+00 2.08122e-04 DD step 25288999 load imb.: force 19.1% Step Time Lambda 25289000 505780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92056e+03 1.21994e+04 3.52631e+01 4.85992e+01 -9.13443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46892e+04 -1.50816e+04 -1.25911e+05 3.11745e+04 -9.47368e+04 Temperature Pressure (bar) Constr. rmsd 2.98200e+02 1.45947e+01 1.94337e-04 DD step 25289499 load imb.: force 19.4% Step Time Lambda 25289500 505790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12291e+03 1.25808e+04 3.51585e+01 5.72714e+01 -9.12411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53162e+04 -1.55051e+04 -1.26266e+05 3.11323e+04 -9.51339e+04 Temperature Pressure (bar) Constr. rmsd 2.97796e+02 -5.03744e+01 1.85979e-04 DD step 25289999 load imb.: force 18.1% Step Time Lambda 25290000 505800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09396e+03 1.21985e+04 2.90109e+01 4.26101e+01 -9.05781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50525e+04 -1.52834e+04 -1.25550e+05 3.15150e+04 -9.40349e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 -6.31698e+00 1.93708e-04 DD step 25290499 load imb.: force 19.0% Step Time Lambda 25290500 505810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91443e+03 1.22205e+04 2.98085e+01 5.92052e+01 -9.14677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45433e+04 -1.52366e+04 -1.26024e+05 3.16324e+04 -9.43913e+04 Temperature Pressure (bar) Constr. rmsd 3.02580e+02 1.82887e+01 1.99098e-04 DD step 25290999 load imb.: force 22.1% Step Time Lambda 25291000 505820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19621e+03 1.22520e+04 3.15430e+01 5.89864e+01 -9.07147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50122e+04 -1.52464e+04 -1.25435e+05 3.15420e+04 -9.38925e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 -4.73885e+01 1.98636e-04 DD step 25291499 load imb.: force 22.5% Step Time Lambda 25291500 505830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33116e+03 1.23427e+04 2.74486e+01 5.17997e+01 -9.08891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53980e+04 -1.54679e+04 -1.26002e+05 3.17047e+04 -9.42972e+04 Temperature Pressure (bar) Constr. rmsd 3.03271e+02 -9.41146e+00 1.96967e-04 DD step 25291999 load imb.: force 20.4% Step Time Lambda 25292000 505840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18461e+03 1.22448e+04 2.72714e+01 6.41045e+01 -9.10207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49080e+04 -1.52750e+04 -1.25683e+05 3.19252e+04 -9.37576e+04 Temperature Pressure (bar) Constr. rmsd 3.05380e+02 1.79734e+01 2.11495e-04 DD step 25292499 load imb.: force 20.9% Step Time Lambda 25292500 505850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24250e+03 1.24700e+04 4.13850e+01 5.67686e+01 -9.12150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54692e+04 -1.53565e+04 -1.26230e+05 3.13975e+04 -9.48326e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 -1.39455e+01 2.10261e-04 DD step 25292999 load imb.: force 18.6% Step Time Lambda 25293000 505860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09571e+03 1.20926e+04 2.73746e+01 3.80531e+01 -9.07442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48204e+04 -1.52506e+04 -1.25562e+05 3.15853e+04 -9.39762e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 3.16116e+01 2.01975e-04 DD step 25293499 load imb.: force 20.6% Step Time Lambda 25293500 505870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04484e+03 1.25026e+04 2.42491e+01 7.27995e+01 -9.09265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58064e+04 -1.54040e+04 -1.26492e+05 3.16266e+04 -9.48658e+04 Temperature Pressure (bar) Constr. rmsd 3.02524e+02 1.37444e+02 2.08077e-04 DD step 25293999 load imb.: force 18.3% Step Time Lambda 25294000 505880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07420e+03 1.22103e+04 2.47427e+01 5.30439e+01 -9.10759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47907e+04 -1.52234e+04 -1.25728e+05 3.07871e+04 -9.49407e+04 Temperature Pressure (bar) Constr. rmsd 2.94493e+02 2.33825e+01 2.01365e-04 DD step 25294499 load imb.: force 19.1% Step Time Lambda 25294500 505890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91803e+03 1.24434e+04 2.10332e+01 5.84296e+01 -9.14300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55840e+04 -1.54167e+04 -1.26990e+05 3.11870e+04 -9.58029e+04 Temperature Pressure (bar) Constr. rmsd 2.98319e+02 1.79955e+01 1.93446e-04 DD step 25294999 load imb.: force 19.4% Step Time Lambda 25295000 505900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76763e+03 1.23527e+04 3.91174e+01 6.01923e+01 -9.07367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50969e+04 -1.51717e+04 -1.25786e+05 3.14952e+04 -9.42905e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 -2.41344e+01 1.93472e-04 DD step 25295499 load imb.: force 22.0% Step Time Lambda 25295500 505910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94410e+03 1.23708e+04 2.63965e+01 6.53808e+01 -9.08576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48692e+04 -1.52592e+04 -1.25579e+05 3.14722e+04 -9.41071e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 9.93549e+01 1.92810e-04 DD step 25295999 load imb.: force 20.2% Step Time Lambda 25296000 505920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96628e+03 1.21792e+04 2.65885e+01 6.37693e+01 -9.11486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50054e+04 -1.52441e+04 -1.26162e+05 3.15615e+04 -9.46008e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 -3.09421e+01 1.95743e-04 DD step 25296499 load imb.: force 23.8% Step Time Lambda 25296500 505930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03028e+03 1.21043e+04 3.71617e+01 7.57007e+01 -9.14472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45626e+04 -1.52721e+04 -1.26034e+05 3.09828e+04 -9.50515e+04 Temperature Pressure (bar) Constr. rmsd 2.96366e+02 5.61685e+01 1.90690e-04 DD step 25296999 load imb.: force 20.5% Step Time Lambda 25297000 505940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96479e+03 1.24036e+04 4.43416e+01 4.50818e+01 -9.13669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49211e+04 -1.53895e+04 -1.26220e+05 3.16334e+04 -9.45863e+04 Temperature Pressure (bar) Constr. rmsd 3.02589e+02 -9.03739e+01 1.98208e-04 DD step 25297499 load imb.: force 17.8% Step Time Lambda 25297500 505950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86528e+03 1.20753e+04 4.23344e+01 5.87113e+01 -9.07702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51009e+04 -1.50718e+04 -1.25901e+05 3.13330e+04 -9.45684e+04 Temperature Pressure (bar) Constr. rmsd 2.99715e+02 -1.49985e+01 2.01220e-04 DD step 25297999 load imb.: force 18.0% Step Time Lambda 25298000 505960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12228e+03 1.21506e+04 4.10915e+01 7.54154e+01 -9.12154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41814e+04 -1.51360e+04 -1.25143e+05 3.13037e+04 -9.38398e+04 Temperature Pressure (bar) Constr. rmsd 2.99435e+02 -6.43895e+01 1.95940e-04 DD step 25298499 load imb.: force 20.6% Step Time Lambda 25298500 505970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06060e+03 1.23499e+04 2.41689e+01 6.95904e+01 -9.12872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48398e+04 -1.53287e+04 -1.25951e+05 3.16431e+04 -9.43084e+04 Temperature Pressure (bar) Constr. rmsd 3.02681e+02 -1.08852e+02 1.91878e-04 DD step 25298999 load imb.: force 18.9% Step Time Lambda 25299000 505980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13154e+03 1.21629e+04 3.87291e+01 5.63112e+01 -9.13446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45668e+04 -1.52918e+04 -1.25814e+05 3.14667e+04 -9.43471e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 -5.37764e+01 2.00237e-04 DD step 25299499 load imb.: force 20.7% Step Time Lambda 25299500 505990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04802e+03 1.23254e+04 2.67206e+01 3.09696e+01 -9.13637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48318e+04 -1.52169e+04 -1.25981e+05 3.15949e+04 -9.43864e+04 Temperature Pressure (bar) Constr. rmsd 3.02221e+02 7.20806e+01 1.99020e-04 DD step 25299999 load imb.: force 18.7% Step Time Lambda 25300000 506000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96526e+03 1.23314e+04 3.20549e+01 4.48589e+01 -9.06592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52273e+04 -1.53072e+04 -1.25820e+05 3.12441e+04 -9.45761e+04 Temperature Pressure (bar) Constr. rmsd 2.98865e+02 1.52075e+01 1.96513e-04 DD step 25300499 load imb.: force 18.4% Step Time Lambda 25300500 506010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00975e+03 1.22119e+04 3.12815e+01 7.37744e+01 -9.13510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50404e+04 -1.52589e+04 -1.26324e+05 3.09282e+04 -9.53954e+04 Temperature Pressure (bar) Constr. rmsd 2.95843e+02 4.78147e+01 1.92449e-04 DD step 25300999 load imb.: force 20.6% Step Time Lambda 25301000 506020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12347e+03 1.21192e+04 3.84453e+01 5.06306e+01 -9.06170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45505e+04 -1.52597e+04 -1.25095e+05 3.17484e+04 -9.33471e+04 Temperature Pressure (bar) Constr. rmsd 3.03689e+02 -1.74971e+01 2.05567e-04 DD step 25301499 load imb.: force 17.9% Step Time Lambda 25301500 506030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21407e+03 1.23915e+04 1.50104e+01 6.99885e+01 -9.15985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46529e+04 -1.53161e+04 -1.25877e+05 3.11246e+04 -9.47522e+04 Temperature Pressure (bar) Constr. rmsd 2.97722e+02 -6.12235e+01 1.93792e-04 DD step 25301999 load imb.: force 18.4% Step Time Lambda 25302000 506040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23203e+03 1.23972e+04 3.30262e+01 6.83598e+01 -9.10758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53059e+04 -1.54276e+04 -1.26079e+05 3.17496e+04 -9.43291e+04 Temperature Pressure (bar) Constr. rmsd 3.03700e+02 6.82111e+01 1.93455e-04 DD step 25302499 load imb.: force 20.7% Step Time Lambda 25302500 506050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13100e+03 1.21524e+04 3.06331e+01 6.25751e+01 -9.06923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52192e+04 -1.53364e+04 -1.25871e+05 3.14283e+04 -9.44428e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 7.74859e+00 1.98753e-04 DD step 25302999 load imb.: force 21.5% Step Time Lambda 25303000 506060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21042e+03 1.21917e+04 3.00392e+01 5.44196e+01 -9.16898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53351e+04 -1.53834e+04 -1.26922e+05 3.10707e+04 -9.58510e+04 Temperature Pressure (bar) Constr. rmsd 2.97207e+02 5.94423e+01 1.96720e-04 DD step 25303499 load imb.: force 21.2% Step Time Lambda 25303500 506070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12486e+03 1.21776e+04 2.94512e+01 4.69121e+01 -9.13349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50678e+04 -1.53075e+04 -1.26331e+05 3.13641e+04 -9.49672e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 4.99418e+01 1.85758e-04 DD step 25303999 load imb.: force 17.0% Step Time Lambda 25304000 506080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93695e+03 1.22815e+04 3.61439e+01 6.25149e+01 -9.08966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52735e+04 -1.52490e+04 -1.26102e+05 3.13575e+04 -9.47445e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 4.04040e+01 1.91258e-04 DD step 25304499 load imb.: force 25.3% Step Time Lambda 25304500 506090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11624e+03 1.22883e+04 2.39207e+01 5.38705e+01 -9.10524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49135e+04 -1.53689e+04 -1.25852e+05 3.14784e+04 -9.43740e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 -5.27001e+01 2.09486e-04 DD step 25304999 load imb.: force 25.3% Step Time Lambda 25305000 506100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99097e+03 1.23044e+04 2.63451e+01 4.86654e+01 -9.12348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47434e+04 -1.53738e+04 -1.25982e+05 3.15601e+04 -9.44215e+04 Temperature Pressure (bar) Constr. rmsd 3.01888e+02 -4.58008e+01 1.96142e-04 DD step 25305499 load imb.: force 24.2% Step Time Lambda 25305500 506110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75692e+03 1.22456e+04 2.92400e+01 5.11032e+01 -9.08722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51210e+04 -1.52115e+04 -1.26122e+05 3.11798e+04 -9.49420e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 -5.38741e+01 1.93913e-04 DD step 25305999 load imb.: force 18.4% Step Time Lambda 25306000 506120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95511e+03 1.22899e+04 4.28815e+01 4.50362e+01 -9.12773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46008e+04 -1.52894e+04 -1.25835e+05 3.02853e+04 -9.55492e+04 Temperature Pressure (bar) Constr. rmsd 2.89694e+02 4.35727e+01 1.92302e-04 DD step 25306499 load imb.: force 21.2% Step Time Lambda 25306500 506130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27700e+03 1.24705e+04 4.04953e+01 8.06284e+01 -9.13936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48088e+04 -1.53217e+04 -1.25655e+05 3.18478e+04 -9.38077e+04 Temperature Pressure (bar) Constr. rmsd 3.04640e+02 5.79084e+01 1.98013e-04 DD step 25306999 load imb.: force 20.9% Step Time Lambda 25307000 506140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07930e+03 1.21372e+04 3.73186e+01 6.65678e+01 -9.15731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44821e+04 -1.51874e+04 -1.25922e+05 3.14637e+04 -9.44585e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 1.05204e+01 1.88233e-04 DD step 25307499 load imb.: force 17.6% Step Time Lambda 25307500 506150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03099e+03 1.21562e+04 3.05320e+01 5.69298e+01 -9.11641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44635e+04 -1.52223e+04 -1.25575e+05 3.15695e+04 -9.40057e+04 Temperature Pressure (bar) Constr. rmsd 3.01978e+02 2.18675e+01 2.00946e-04 DD step 25307999 load imb.: force 20.7% Step Time Lambda 25308000 506160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78905e+03 1.22822e+04 3.15564e+01 6.36456e+01 -9.11748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46673e+04 -1.51798e+04 -1.25856e+05 3.15106e+04 -9.43449e+04 Temperature Pressure (bar) Constr. rmsd 3.01414e+02 2.19575e+01 1.94794e-04 DD step 25308499 load imb.: force 21.3% Step Time Lambda 25308500 506170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87129e+03 1.22549e+04 2.98637e+01 5.42555e+01 -9.07257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46783e+04 -1.51703e+04 -1.25364e+05 3.13127e+04 -9.40512e+04 Temperature Pressure (bar) Constr. rmsd 2.99521e+02 7.79495e-01 1.92240e-04 DD step 25308999 load imb.: force 20.5% Step Time Lambda 25309000 506180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25830e+03 1.22064e+04 2.70000e+01 5.19271e+01 -9.22194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49207e+04 -1.52775e+04 -1.26874e+05 3.13606e+04 -9.55134e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 3.11590e+01 1.94586e-04 DD step 25309499 load imb.: force 18.8% Step Time Lambda 25309500 506190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02353e+03 1.22356e+04 2.62253e+01 5.42807e+01 -9.07470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45065e+04 -1.52425e+04 -1.25156e+05 3.13200e+04 -9.38365e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 3.68463e+01 1.90856e-04 DD step 25309999 load imb.: force 19.4% Step Time Lambda 25310000 506200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20923e+03 1.23388e+04 2.76482e+01 4.96045e+01 -9.11078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55825e+04 -1.54710e+04 -1.26536e+05 3.17482e+04 -9.47878e+04 Temperature Pressure (bar) Constr. rmsd 3.03687e+02 5.75061e+01 2.03841e-04 DD step 25310499 load imb.: force 22.3% Step Time Lambda 25310500 506210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04322e+03 1.22632e+04 2.73510e+01 6.46177e+01 -9.07607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50673e+04 -1.53279e+04 -1.25757e+05 3.10369e+04 -9.47206e+04 Temperature Pressure (bar) Constr. rmsd 2.96883e+02 7.05897e+01 2.03234e-04 DD step 25310999 load imb.: force 19.7% Step Time Lambda 25311000 506220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05782e+03 1.22651e+04 3.60079e+01 6.01114e+01 -9.07024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50175e+04 -1.53269e+04 -1.25628e+05 3.12783e+04 -9.43495e+04 Temperature Pressure (bar) Constr. rmsd 2.99192e+02 7.63241e+00 2.01235e-04 DD step 25311499 load imb.: force 17.7% Step Time Lambda 25311500 506230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35363e+03 1.23316e+04 2.22759e+01 6.64768e+01 -9.13125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55241e+04 -1.54752e+04 -1.26538e+05 3.14016e+04 -9.51362e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 -8.78816e+00 2.10567e-04 DD step 25311999 load imb.: force 19.7% Step Time Lambda 25312000 506240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13921e+03 1.23406e+04 2.90918e+01 6.28836e+01 -9.13944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52242e+04 -1.53263e+04 -1.26373e+05 3.15837e+04 -9.47894e+04 Temperature Pressure (bar) Constr. rmsd 3.02113e+02 2.44046e+01 2.04201e-04 DD step 25312499 load imb.: force 22.2% Step Time Lambda 25312500 506250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98438e+03 1.21095e+04 2.53837e+01 6.81158e+01 -9.10520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46339e+04 -1.52553e+04 -1.25754e+05 3.16899e+04 -9.40638e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 3.23465e+01 1.96046e-04 DD step 25312999 load imb.: force 19.9% Step Time Lambda 25313000 506260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03961e+03 1.22801e+04 2.16764e+01 6.10125e+01 -9.13350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46754e+04 -1.53399e+04 -1.25948e+05 3.19570e+04 -9.39909e+04 Temperature Pressure (bar) Constr. rmsd 3.05684e+02 -4.84763e+01 2.00766e-04 DD step 25313499 load imb.: force 22.3% Step Time Lambda 25313500 506270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09145e+03 1.22085e+04 2.04218e+01 6.69146e+01 -9.11389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44992e+04 -1.52053e+04 -1.25456e+05 3.15357e+04 -9.39203e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 -3.38393e+00 2.03226e-04 DD step 25313999 load imb.: force 24.3% Step Time Lambda 25314000 506280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98612e+03 1.22019e+04 2.35858e+01 7.51068e+01 -9.08972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48702e+04 -1.52315e+04 -1.25712e+05 3.11304e+04 -9.45818e+04 Temperature Pressure (bar) Constr. rmsd 2.97777e+02 5.31957e+01 1.94397e-04 DD step 25314499 load imb.: force 23.7% Step Time Lambda 25314500 506290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19067e+03 1.24598e+04 2.64910e+01 5.00274e+01 -9.13191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52507e+04 -1.54016e+04 -1.26245e+05 3.17474e+04 -9.44971e+04 Temperature Pressure (bar) Constr. rmsd 3.03680e+02 -3.01057e+01 1.98901e-04 DD step 25314999 load imb.: force 21.0% Step Time Lambda 25315000 506300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20284e+03 1.22913e+04 4.81927e+01 5.10488e+01 -9.11747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51798e+04 -1.54201e+04 -1.26181e+05 3.10662e+04 -9.51150e+04 Temperature Pressure (bar) Constr. rmsd 2.97164e+02 2.38069e+01 1.86920e-04 DD step 25315499 load imb.: force 23.5% Step Time Lambda 25315500 506310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15391e+03 1.21937e+04 4.00673e+01 8.83628e+01 -9.16566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44290e+04 -1.53209e+04 -1.25930e+05 3.12535e+04 -9.46769e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 -9.64194e+01 2.02436e-04 DD step 25315999 load imb.: force 17.2% Step Time Lambda 25316000 506320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13490e+03 1.23084e+04 3.09882e+01 7.80516e+01 -9.13582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49223e+04 -1.53096e+04 -1.26038e+05 3.14515e+04 -9.45863e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 -3.26001e+01 2.00386e-04 DD step 25316499 load imb.: force 20.8% Step Time Lambda 25316500 506330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01397e+03 1.22489e+04 2.00412e+01 4.29457e+01 -9.15398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46206e+04 -1.51815e+04 -1.26016e+05 3.10309e+04 -9.49851e+04 Temperature Pressure (bar) Constr. rmsd 2.96826e+02 -3.26077e+01 1.85396e-04 DD step 25316999 load imb.: force 18.3% Step Time Lambda 25317000 506340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08436e+03 1.23306e+04 2.93863e+01 5.59222e+01 -9.11888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52216e+04 -1.53230e+04 -1.26233e+05 3.12873e+04 -9.49457e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 -7.75637e+00 1.96380e-04 DD step 25317499 load imb.: force 20.4% Step Time Lambda 25317500 506350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94598e+03 1.24854e+04 3.83642e+01 8.37915e+01 -9.16708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59960e+04 -1.53767e+04 -1.27490e+05 3.11619e+04 -9.63281e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 -7.21615e+01 2.03248e-04 DD step 25317999 load imb.: force 17.9% Step Time Lambda 25318000 506360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85366e+03 1.23877e+04 3.17292e+01 6.92095e+01 -9.16815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48285e+04 -1.52739e+04 -1.26442e+05 3.14958e+04 -9.49458e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 -8.04604e+01 1.99382e-04 DD step 25318499 load imb.: force 18.9% Step Time Lambda 25318500 506370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05105e+03 1.22189e+04 3.42137e+01 6.03558e+01 -9.11155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48875e+04 -1.51780e+04 -1.25816e+05 3.17286e+04 -9.40878e+04 Temperature Pressure (bar) Constr. rmsd 3.03500e+02 -5.03813e+01 1.99834e-04 DD step 25318999 load imb.: force 18.7% Step Time Lambda 25319000 506380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05085e+03 1.19912e+04 2.59599e+01 5.41317e+01 -9.12277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43161e+04 -1.51971e+04 -1.25619e+05 3.14149e+04 -9.42038e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 4.20858e+01 1.93980e-04 DD step 25319499 load imb.: force 16.9% Step Time Lambda 25319500 506390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06251e+03 1.22681e+04 2.87891e+01 5.81082e+01 -9.08822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50845e+04 -1.53533e+04 -1.25903e+05 3.12601e+04 -9.46425e+04 Temperature Pressure (bar) Constr. rmsd 2.99018e+02 5.62991e+01 2.08605e-04 DD step 25319999 load imb.: force 20.6% Step Time Lambda 25320000 506400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85814e+03 1.21813e+04 2.49631e+01 6.74816e+01 -9.12557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50849e+04 -1.51820e+04 -1.26391e+05 3.15483e+04 -9.48425e+04 Temperature Pressure (bar) Constr. rmsd 3.01775e+02 -1.92773e+01 1.98780e-04 DD step 25320499 load imb.: force 19.8% Step Time Lambda 25320500 506410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87942e+03 1.22663e+04 3.11396e+01 7.36480e+01 -9.08724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44868e+04 -1.52620e+04 -1.25371e+05 3.11910e+04 -9.41797e+04 Temperature Pressure (bar) Constr. rmsd 2.98357e+02 -5.41289e+00 1.78998e-04 DD step 25320999 load imb.: force 19.6% Step Time Lambda 25321000 506420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94453e+03 1.22521e+04 2.68362e+01 5.91678e+01 -9.08727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43568e+04 -1.53599e+04 -1.25307e+05 3.14826e+04 -9.38241e+04 Temperature Pressure (bar) Constr. rmsd 3.01147e+02 -7.82941e+01 2.05382e-04 DD step 25321499 load imb.: force 20.8% Step Time Lambda 25321500 506430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07665e+03 1.20950e+04 2.54883e+01 4.86432e+01 -9.08712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47292e+04 -1.52365e+04 -1.25591e+05 3.12208e+04 -9.43704e+04 Temperature Pressure (bar) Constr. rmsd 2.98642e+02 2.49516e+01 2.04478e-04 DD step 25321999 load imb.: force 18.8% Step Time Lambda 25322000 506440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15675e+03 1.21353e+04 3.31548e+01 6.18456e+01 -9.11234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49358e+04 -1.53051e+04 -1.25977e+05 3.11038e+04 -9.48735e+04 Temperature Pressure (bar) Constr. rmsd 2.97523e+02 1.62247e-01 1.96472e-04 DD step 25322499 load imb.: force 18.1% Step Time Lambda 25322500 506450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95010e+03 1.22033e+04 2.88490e+01 5.80216e+01 -9.07709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47128e+04 -1.52253e+04 -1.25469e+05 3.09765e+04 -9.44923e+04 Temperature Pressure (bar) Constr. rmsd 2.96305e+02 6.04412e+01 1.87468e-04 DD step 25322999 load imb.: force 22.3% Step Time Lambda 25323000 506460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93047e+03 1.21440e+04 3.02720e+01 6.02943e+01 -9.12859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42895e+04 -1.50353e+04 -1.25446e+05 3.10678e+04 -9.43779e+04 Temperature Pressure (bar) Constr. rmsd 2.97178e+02 -2.49086e+01 1.86360e-04 DD step 25323499 load imb.: force 23.4% Step Time Lambda 25323500 506470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95455e+03 1.23748e+04 2.04665e+01 6.93818e+01 -9.12560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53819e+04 -1.52989e+04 -1.26518e+05 3.19781e+04 -9.45395e+04 Temperature Pressure (bar) Constr. rmsd 3.05886e+02 4.43792e+01 1.93262e-04 DD step 25323999 load imb.: force 20.4% Step Time Lambda 25324000 506480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82417e+03 1.20966e+04 2.17267e+01 7.04871e+01 -9.10036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45094e+04 -1.50458e+04 -1.25546e+05 3.14566e+04 -9.40892e+04 Temperature Pressure (bar) Constr. rmsd 3.00898e+02 4.28181e+01 1.88053e-04 DD step 25324499 load imb.: force 17.7% Step Time Lambda 25324500 506490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01176e+03 1.22097e+04 2.81899e+01 7.17723e+01 -9.16285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47402e+04 -1.51414e+04 -1.26189e+05 3.17878e+04 -9.44010e+04 Temperature Pressure (bar) Constr. rmsd 3.04066e+02 -1.81776e+01 2.02402e-04 DD step 25324999 load imb.: force 21.4% Step Time Lambda 25325000 506500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02841e+03 1.20274e+04 1.96451e+01 4.64088e+01 -9.06415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44799e+04 -1.51887e+04 -1.25188e+05 3.09856e+04 -9.42027e+04 Temperature Pressure (bar) Constr. rmsd 2.96392e+02 6.95945e+01 1.90600e-04 DD step 25325499 load imb.: force 20.6% Step Time Lambda 25325500 506510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99153e+03 1.22609e+04 3.37386e+01 9.92688e+01 -9.09547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45128e+04 -1.52724e+04 -1.25354e+05 3.12985e+04 -9.40558e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 -4.74304e+01 1.90352e-04 DD step 25325999 load imb.: force 20.7% Step Time Lambda 25326000 506520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13375e+03 1.25250e+04 2.74881e+01 6.25712e+01 -9.10743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53452e+04 -1.53374e+04 -1.26008e+05 3.12280e+04 -9.47801e+04 Temperature Pressure (bar) Constr. rmsd 2.98711e+02 -3.21214e+01 1.89158e-04 DD step 25326499 load imb.: force 19.2% Step Time Lambda 25326500 506530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09472e+03 1.22639e+04 4.31623e+01 6.66337e+01 -9.11326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47851e+04 -1.52726e+04 -1.25722e+05 3.09247e+04 -9.47972e+04 Temperature Pressure (bar) Constr. rmsd 2.95810e+02 6.34867e+01 1.93635e-04 DD step 25326999 load imb.: force 20.0% Step Time Lambda 25327000 506540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19936e+03 1.22966e+04 2.02538e+01 7.18087e+01 -9.11364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47421e+04 -1.52625e+04 -1.25553e+05 3.20567e+04 -9.34963e+04 Temperature Pressure (bar) Constr. rmsd 3.06638e+02 1.07628e+01 2.19952e-04 DD step 25327499 load imb.: force 19.8% Step Time Lambda 25327500 506550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84161e+03 1.21287e+04 1.86402e+01 5.24225e+01 -9.11008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44597e+04 -1.51080e+04 -1.25627e+05 3.14243e+04 -9.42028e+04 Temperature Pressure (bar) Constr. rmsd 3.00589e+02 3.19450e+01 1.99589e-04 DD step 25327999 load imb.: force 20.3% Step Time Lambda 25328000 506560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92117e+03 1.23140e+04 2.22965e+01 5.67455e+01 -9.13284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45414e+04 -1.52569e+04 -1.25812e+05 3.14551e+04 -9.43573e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 2.53569e+01 1.93185e-04 DD step 25328499 load imb.: force 19.4% Step Time Lambda 25328500 506570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09114e+03 1.21502e+04 2.07186e+01 4.46893e+01 -9.09152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49412e+04 -1.53382e+04 -1.25888e+05 3.09800e+04 -9.49078e+04 Temperature Pressure (bar) Constr. rmsd 2.96339e+02 6.86701e+01 2.03112e-04 DD step 25328999 load imb.: force 19.1% Step Time Lambda 25329000 506580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15693e+03 1.22785e+04 2.19094e+01 4.78320e+01 -9.13086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50139e+04 -1.53749e+04 -1.26192e+05 3.12107e+04 -9.49816e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 -1.01656e+01 1.96360e-04 DD step 25329499 load imb.: force 20.2% Step Time Lambda 25329500 506590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85942e+03 1.23792e+04 1.57995e+01 7.07322e+01 -9.17664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44401e+04 -1.53147e+04 -1.26196e+05 3.15692e+04 -9.46268e+04 Temperature Pressure (bar) Constr. rmsd 3.01975e+02 3.86310e+01 2.04725e-04 DD step 25329999 load imb.: force 20.8% Step Time Lambda 25330000 506600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00324e+03 1.21347e+04 1.87312e+01 5.18117e+01 -9.06079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48473e+04 -1.52637e+04 -1.25510e+05 3.14447e+04 -9.40658e+04 Temperature Pressure (bar) Constr. rmsd 3.00784e+02 -9.22151e+01 1.91431e-04 DD step 25330499 load imb.: force 19.6% Step Time Lambda 25330500 506610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92734e+03 1.22767e+04 4.20141e+01 5.59160e+01 -9.17576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47984e+04 -1.52137e+04 -1.26468e+05 3.13182e+04 -9.51494e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 -6.06043e+01 1.96300e-04 DD step 25330999 load imb.: force 17.9% Step Time Lambda 25331000 506620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09967e+03 1.26298e+04 2.64587e+01 6.81663e+01 -9.13711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47052e+04 -1.53404e+04 -1.25593e+05 3.15509e+04 -9.40418e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 -4.30361e+01 2.10068e-04 DD step 25331499 load imb.: force 20.9% Step Time Lambda 25331500 506630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02464e+03 1.22439e+04 2.32915e+01 7.07765e+01 -9.14629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49521e+04 -1.52657e+04 -1.26318e+05 3.16548e+04 -9.46633e+04 Temperature Pressure (bar) Constr. rmsd 3.02794e+02 2.55761e+01 1.96539e-04 DD step 25331999 load imb.: force 19.3% Step Time Lambda 25332000 506640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20176e+03 1.21548e+04 2.92374e+01 7.55049e+01 -9.18681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43696e+04 -1.52724e+04 -1.26049e+05 3.12179e+04 -9.48309e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 -2.60712e+01 1.93370e-04 DD step 25332499 load imb.: force 23.3% Step Time Lambda 25332500 506650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12047e+03 1.22364e+04 2.20722e+01 4.88787e+01 -9.17056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48308e+04 -1.51525e+04 -1.26261e+05 3.18032e+04 -9.44580e+04 Temperature Pressure (bar) Constr. rmsd 3.04213e+02 -8.82637e+01 1.96957e-04 DD step 25332999 load imb.: force 17.8% Step Time Lambda 25333000 506660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06414e+03 1.23120e+04 2.29354e+01 7.57037e+01 -9.11072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46584e+04 -1.54273e+04 -1.25718e+05 3.07140e+04 -9.50041e+04 Temperature Pressure (bar) Constr. rmsd 2.93795e+02 3.12195e+01 1.81626e-04 DD step 25333499 load imb.: force 22.5% Step Time Lambda 25333500 506670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02078e+03 1.20798e+04 2.99415e+01 3.16147e+01 -9.18669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41969e+04 -1.49965e+04 -1.25898e+05 3.11806e+04 -9.47176e+04 Temperature Pressure (bar) Constr. rmsd 2.98258e+02 -4.79017e+01 1.95680e-04 DD step 25333999 load imb.: force 19.6% Step Time Lambda 25334000 506680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04785e+03 1.23071e+04 3.40189e+01 4.84783e+01 -9.05265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53329e+04 -1.53084e+04 -1.25730e+05 3.15470e+04 -9.41833e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 4.38950e+01 1.98915e-04 DD step 25334499 load imb.: force 19.7% Step Time Lambda 25334500 506690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17891e+03 1.21438e+04 3.13438e+01 5.77453e+01 -9.15064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45938e+04 -1.52597e+04 -1.25948e+05 3.12183e+04 -9.47298e+04 Temperature Pressure (bar) Constr. rmsd 2.98619e+02 -2.79542e+01 2.09402e-04 DD step 25334999 load imb.: force 21.6% Step Time Lambda 25335000 506700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21512e+03 1.21111e+04 4.34638e+01 5.35485e+01 -9.12185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52207e+04 -1.52737e+04 -1.26290e+05 3.14992e+04 -9.47905e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 -1.19892e+00 1.88906e-04 DD step 25335499 load imb.: force 18.9% Step Time Lambda 25335500 506710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98276e+03 1.23903e+04 3.68414e+01 6.61098e+01 -9.08998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51064e+04 -1.53584e+04 -1.25889e+05 3.14782e+04 -9.44105e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 1.26661e+02 2.07356e-04 DD step 25335999 load imb.: force 19.5% Step Time Lambda 25336000 506720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23172e+03 1.24215e+04 5.19118e+01 4.50139e+01 -9.07045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51928e+04 -1.54393e+04 -1.25586e+05 3.15666e+04 -9.40199e+04 Temperature Pressure (bar) Constr. rmsd 3.01950e+02 -1.05674e+02 2.01813e-04 DD step 25336499 load imb.: force 25.8% Step Time Lambda 25336500 506730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22238e+03 1.23751e+04 2.94306e+01 4.74742e+01 -9.11175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50186e+04 -1.52204e+04 -1.25682e+05 3.16322e+04 -9.40499e+04 Temperature Pressure (bar) Constr. rmsd 3.02577e+02 8.75065e+01 1.92484e-04 DD step 25336999 load imb.: force 23.1% Step Time Lambda 25337000 506740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22333e+03 1.22673e+04 1.91056e+01 6.23017e+01 -9.07299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51006e+04 -1.52489e+04 -1.25507e+05 3.18054e+04 -9.37019e+04 Temperature Pressure (bar) Constr. rmsd 3.04234e+02 4.26813e+01 2.12671e-04 DD step 25337499 load imb.: force 18.0% Step Time Lambda 25337500 506750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05852e+03 1.24486e+04 2.26841e+01 6.83642e+01 -9.19204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49233e+04 -1.53555e+04 -1.26601e+05 3.13167e+04 -9.52842e+04 Temperature Pressure (bar) Constr. rmsd 2.99560e+02 9.73471e+01 2.02132e-04 DD step 25337999 load imb.: force 18.4% Step Time Lambda 25338000 506760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13347e+03 1.22520e+04 3.06471e+01 7.15519e+01 -9.13356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47665e+04 -1.52236e+04 -1.25838e+05 3.17801e+04 -9.40580e+04 Temperature Pressure (bar) Constr. rmsd 3.03992e+02 -1.82533e+01 1.86653e-04 DD step 25338499 load imb.: force 16.9% Step Time Lambda 25338500 506770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95194e+03 1.23637e+04 3.80335e+01 6.91934e+01 -9.13621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47585e+04 -1.51360e+04 -1.25834e+05 3.11902e+04 -9.46436e+04 Temperature Pressure (bar) Constr. rmsd 2.98349e+02 -3.13263e+01 1.76847e-04 DD step 25338999 load imb.: force 19.1% Step Time Lambda 25339000 506780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01620e+03 1.25433e+04 3.01409e+01 7.39270e+01 -9.08919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50524e+04 -1.53351e+04 -1.25616e+05 3.15034e+04 -9.41125e+04 Temperature Pressure (bar) Constr. rmsd 3.01345e+02 1.09511e+02 2.10464e-04 DD step 25339499 load imb.: force 17.7% Step Time Lambda 25339500 506790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08175e+03 1.23328e+04 2.38944e+01 6.93719e+01 -9.18356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40536e+04 -1.51365e+04 -1.25518e+05 3.12350e+04 -9.42828e+04 Temperature Pressure (bar) Constr. rmsd 2.98778e+02 -1.47747e+01 1.89579e-04 DD step 25339999 load imb.: force 20.4% Step Time Lambda 25340000 506800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96613e+03 1.22724e+04 5.16377e+01 7.01858e+01 -9.15997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52868e+04 -1.53074e+04 -1.26834e+05 3.09437e+04 -9.58898e+04 Temperature Pressure (bar) Constr. rmsd 2.95991e+02 5.36935e+01 1.85876e-04 DD step 25340499 load imb.: force 17.4% Step Time Lambda 25340500 506810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88135e+03 1.24308e+04 3.95386e+01 6.46159e+01 -9.09935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51299e+04 -1.52083e+04 -1.25915e+05 3.15140e+04 -9.44013e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 2.56124e+01 1.99425e-04 DD step 25340999 load imb.: force 22.5% Step Time Lambda 25341000 506820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02605e+03 1.22867e+04 3.49497e+01 6.89887e+01 -9.15354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47386e+04 -1.52050e+04 -1.26062e+05 3.15974e+04 -9.44650e+04 Temperature Pressure (bar) Constr. rmsd 3.02244e+02 -3.81115e+01 1.93273e-04 DD step 25341499 load imb.: force 23.4% Step Time Lambda 25341500 506830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99101e+03 1.23288e+04 2.80426e+01 5.91314e+01 -9.12484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44889e+04 -1.52018e+04 -1.25532e+05 3.11006e+04 -9.44315e+04 Temperature Pressure (bar) Constr. rmsd 2.97492e+02 -1.42416e+01 1.96371e-04 DD step 25341999 load imb.: force 17.9% Step Time Lambda 25342000 506840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34487e+03 1.23140e+04 3.47852e+01 5.84450e+01 -9.16991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48701e+04 -1.52203e+04 -1.26037e+05 3.15279e+04 -9.45096e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 -6.43090e+01 2.02850e-04 DD step 25342499 load imb.: force 19.4% Step Time Lambda 25342500 506850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36267e+03 1.20466e+04 4.16575e+01 8.49295e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44491e+04 -1.52706e+04 -1.25260e+05 3.10394e+04 -9.42207e+04 Temperature Pressure (bar) Constr. rmsd 2.96907e+02 -7.11286e+01 1.92990e-04 DD step 25342999 load imb.: force 19.8% Step Time Lambda 25343000 506860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98783e+03 1.21782e+04 3.77769e+01 5.67024e+01 -9.13620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45194e+04 -1.51657e+04 -1.25787e+05 3.15618e+04 -9.42248e+04 Temperature Pressure (bar) Constr. rmsd 3.01904e+02 -4.39156e+01 1.97557e-04 DD step 25343499 load imb.: force 23.2% Step Time Lambda 25343500 506870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14016e+03 1.22261e+04 3.24237e+01 5.25845e+01 -9.09839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47286e+04 -1.52473e+04 -1.25509e+05 3.15955e+04 -9.39131e+04 Temperature Pressure (bar) Constr. rmsd 3.02226e+02 3.85979e+01 2.04796e-04 DD step 25343999 load imb.: force 20.0% Step Time Lambda 25344000 506880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16027e+03 1.24897e+04 3.59400e+01 6.28515e+01 -9.12741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51064e+04 -1.53994e+04 -1.26031e+05 3.11712e+04 -9.48599e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 -2.69519e+01 1.89383e-04 DD step 25344499 load imb.: force 21.3% Step Time Lambda 25344500 506890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14871e+03 1.19727e+04 2.00310e+01 6.29555e+01 -9.15673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38254e+04 -1.51495e+04 -1.25338e+05 3.18195e+04 -9.35183e+04 Temperature Pressure (bar) Constr. rmsd 3.04369e+02 -7.05493e+00 1.99652e-04 DD step 25344999 load imb.: force 20.5% Step Time Lambda 25345000 506900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18617e+03 1.24092e+04 2.97243e+01 6.24698e+01 -9.09740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51575e+04 -1.53828e+04 -1.25827e+05 3.10035e+04 -9.48232e+04 Temperature Pressure (bar) Constr. rmsd 2.96564e+02 2.91829e+01 1.92851e-04 DD step 25345499 load imb.: force 18.1% Step Time Lambda 25345500 506910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94362e+03 1.22267e+04 3.31280e+01 4.18006e+01 -9.11101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45083e+04 -1.52234e+04 -1.25596e+05 3.15011e+04 -9.40954e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 -2.12352e+01 1.92874e-04 DD step 25345999 load imb.: force 19.1% Step Time Lambda 25346000 506920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16673e+03 1.24124e+04 3.89348e+01 7.44290e+01 -9.15739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50836e+04 -1.52628e+04 -1.26228e+05 3.12811e+04 -9.49467e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 1.17636e+01 1.96554e-04 DD step 25346499 load imb.: force 17.3% Step Time Lambda 25346500 506930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08939e+03 1.23940e+04 3.69791e+01 4.21575e+01 -9.12006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45736e+04 -1.52417e+04 -1.25453e+05 3.12916e+04 -9.41617e+04 Temperature Pressure (bar) Constr. rmsd 2.99320e+02 -1.36000e+01 1.94022e-04 DD step 25346999 load imb.: force 20.5% Step Time Lambda 25347000 506940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02593e+03 1.21530e+04 4.54266e+01 5.15622e+01 -9.10742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47299e+04 -1.52712e+04 -1.25799e+05 3.12580e+04 -9.45413e+04 Temperature Pressure (bar) Constr. rmsd 2.98998e+02 -5.89010e+01 1.87834e-04 DD step 25347499 load imb.: force 18.7% Step Time Lambda 25347500 506950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93545e+03 1.20183e+04 4.59297e+01 7.11511e+01 -9.12900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44316e+04 -1.51683e+04 -1.25819e+05 3.11693e+04 -9.46498e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 -3.47212e+01 1.94412e-04 DD step 25347999 load imb.: force 21.0% Step Time Lambda 25348000 506960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18568e+03 1.21602e+04 2.82874e+01 6.25082e+01 -9.06943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50488e+04 -1.52497e+04 -1.25556e+05 3.15395e+04 -9.40166e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 1.16211e+02 1.92569e-04 DD step 25348499 load imb.: force 18.1% Step Time Lambda 25348500 506970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07110e+03 1.24341e+04 2.87109e+01 7.98463e+01 -9.10866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52820e+04 -1.53554e+04 -1.26110e+05 3.14771e+04 -9.46332e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 1.11856e+01 1.95217e-04 DD step 25348999 load imb.: force 16.1% Step Time Lambda 25349000 506980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34751e+03 1.23123e+04 2.24895e+01 4.95288e+01 -9.11215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49690e+04 -1.52769e+04 -1.25636e+05 3.14023e+04 -9.42332e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 4.28717e+01 2.00438e-04 DD step 25349499 load imb.: force 20.5% Step Time Lambda 25349500 506990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02791e+03 1.23360e+04 2.33812e+01 7.07656e+01 -9.08415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46405e+04 -1.51727e+04 -1.25197e+05 3.16380e+04 -9.35587e+04 Temperature Pressure (bar) Constr. rmsd 3.02633e+02 1.81856e+00 1.99352e-04 DD step 25349999 load imb.: force 18.8% Step Time Lambda 25350000 507000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01544e+03 1.21273e+04 2.14355e+01 7.01770e+01 -9.14456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46330e+04 -1.50849e+04 -1.25929e+05 3.14158e+04 -9.45133e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 3.85408e+00 2.01373e-04 DD step 25350499 load imb.: force 19.2% Step Time Lambda 25350500 507010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20769e+03 1.23464e+04 2.28098e+01 6.59044e+01 -9.13828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43317e+04 -1.53828e+04 -1.25455e+05 3.11359e+04 -9.43187e+04 Temperature Pressure (bar) Constr. rmsd 2.97830e+02 3.66515e+00 2.03166e-04 DD step 25350999 load imb.: force 20.4% Step Time Lambda 25351000 507020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24329e+03 1.22393e+04 3.33860e+01 6.98588e+01 -9.11382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53095e+04 -1.52813e+04 -1.26143e+05 3.18416e+04 -9.43017e+04 Temperature Pressure (bar) Constr. rmsd 3.04580e+02 -1.66658e+01 2.06164e-04 DD step 25351499 load imb.: force 19.2% Step Time Lambda 25351500 507030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89903e+03 1.20367e+04 2.45647e+01 6.04600e+01 -9.13861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44604e+04 -1.51452e+04 -1.25971e+05 3.15798e+04 -9.43911e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 -1.52045e+01 1.86817e-04 DD step 25351999 load imb.: force 19.2% Step Time Lambda 25352000 507040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92147e+03 1.23217e+04 3.66625e+01 7.68158e+01 -9.12934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44258e+04 -1.51241e+04 -1.25487e+05 3.13739e+04 -9.41128e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 -3.19749e+00 2.01187e-04 DD step 25352499 load imb.: force 21.6% Step Time Lambda 25352500 507050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08456e+03 1.24498e+04 3.80968e+01 6.54734e+01 -9.08971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51680e+04 -1.53466e+04 -1.25774e+05 3.13894e+04 -9.43844e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 -5.05824e+00 1.93156e-04 DD step 25352999 load imb.: force 22.1% Step Time Lambda 25353000 507060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12800e+03 1.21201e+04 3.59609e+01 5.64942e+01 -9.12266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44290e+04 -1.52898e+04 -1.25605e+05 3.11221e+04 -9.44828e+04 Temperature Pressure (bar) Constr. rmsd 2.97698e+02 -3.33490e+01 1.92321e-04 DD step 25353499 load imb.: force 20.0% Step Time Lambda 25353500 507070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01142e+03 1.23106e+04 2.20700e+01 6.71871e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50396e+04 -1.53337e+04 -1.26258e+05 3.11349e+04 -9.51230e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 -2.98831e+01 1.89366e-04 DD step 25353999 load imb.: force 19.8% Step Time Lambda 25354000 507080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86003e+03 1.21127e+04 4.34499e+01 5.77714e+01 -9.15384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45136e+04 -1.51701e+04 -1.26148e+05 3.12883e+04 -9.48599e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 -5.94837e+00 1.90010e-04 DD step 25354499 load imb.: force 20.1% Step Time Lambda 25354500 507090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83333e+03 1.22197e+04 4.87130e+01 5.83747e+01 -9.10130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52750e+04 -1.52128e+04 -1.26341e+05 3.16388e+04 -9.47019e+04 Temperature Pressure (bar) Constr. rmsd 3.02640e+02 -1.10106e+01 1.93472e-04 DD step 25354999 load imb.: force 17.2% Step Time Lambda 25355000 507100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03606e+03 1.24167e+04 2.62584e+01 6.88142e+01 -9.15785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49981e+04 -1.53041e+04 -1.26333e+05 3.13031e+04 -9.50298e+04 Temperature Pressure (bar) Constr. rmsd 2.99430e+02 -1.39635e+02 1.95668e-04 DD step 25355499 load imb.: force 18.3% Step Time Lambda 25355500 507110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00226e+03 1.21676e+04 2.62490e+01 7.54950e+01 -9.14198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49194e+04 -1.51213e+04 -1.26189e+05 3.16815e+04 -9.45074e+04 Temperature Pressure (bar) Constr. rmsd 3.03049e+02 4.58575e+01 1.98826e-04 DD step 25355999 load imb.: force 20.8% Step Time Lambda 25356000 507120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04482e+03 1.19605e+04 2.91562e+01 5.22088e+01 -9.07322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41764e+04 -1.50990e+04 -1.24921e+05 3.18289e+04 -9.30920e+04 Temperature Pressure (bar) Constr. rmsd 3.04459e+02 7.90310e+01 2.02507e-04 DD step 25356499 load imb.: force 19.6% Step Time Lambda 25356500 507130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07415e+03 1.20605e+04 3.51365e+01 5.74122e+01 -9.10679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44490e+04 -1.52351e+04 -1.25525e+05 3.15079e+04 -9.40169e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 1.73175e+01 1.93266e-04 DD step 25356999 load imb.: force 21.2% Step Time Lambda 25357000 507140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03425e+03 1.21534e+04 3.66086e+01 5.47842e+01 -9.11259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47066e+04 -1.52127e+04 -1.25766e+05 3.11875e+04 -9.45787e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 -2.70775e+01 1.95392e-04 DD step 25357499 load imb.: force 17.0% Step Time Lambda 25357500 507150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13934e+03 1.21256e+04 3.14568e+01 7.28614e+01 -9.18347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47889e+04 -1.52387e+04 -1.26493e+05 3.13489e+04 -9.51442e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 3.20344e+01 1.96805e-04 DD step 25357999 load imb.: force 18.3% Step Time Lambda 25358000 507160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00804e+03 1.24061e+04 3.86017e+01 5.01075e+01 -9.14584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55573e+04 -1.54056e+04 -1.26918e+05 3.04525e+04 -9.64659e+04 Temperature Pressure (bar) Constr. rmsd 2.91293e+02 -6.57712e+01 1.80214e-04 DD step 25358499 load imb.: force 21.5% Step Time Lambda 25358500 507170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10788e+03 1.22180e+04 2.63866e+01 6.43782e+01 -9.09955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52225e+04 -1.53457e+04 -1.26147e+05 3.13341e+04 -9.48129e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 4.30724e+00 2.05147e-04 DD step 25358999 load imb.: force 22.3% Step Time Lambda 25359000 507180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87270e+03 1.23689e+04 4.02245e+01 6.48148e+01 -9.15224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47631e+04 -1.52465e+04 -1.26185e+05 3.10821e+04 -9.51034e+04 Temperature Pressure (bar) Constr. rmsd 2.97315e+02 -1.80352e+01 2.00361e-04 DD step 25359499 load imb.: force 16.8% Step Time Lambda 25359500 507190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11740e+03 1.22521e+04 2.18689e+01 5.80029e+01 -9.15127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48893e+04 -1.53044e+04 -1.26257e+05 3.16912e+04 -9.45658e+04 Temperature Pressure (bar) Constr. rmsd 3.03142e+02 -6.19939e+01 2.00837e-04 DD step 25359999 load imb.: force 18.3% Step Time Lambda 25360000 507200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08949e+03 1.21470e+04 2.86548e+01 7.67254e+01 -9.07560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42774e+04 -1.51596e+04 -1.24851e+05 3.14760e+04 -9.33752e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 6.45889e+01 1.89071e-04 DD step 25360499 load imb.: force 17.8% Step Time Lambda 25360500 507210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15970e+03 1.22997e+04 3.54876e+01 6.30255e+01 -9.12930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44409e+04 -1.52501e+04 -1.25426e+05 3.16315e+04 -9.37945e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 3.10612e+01 1.93884e-04 DD step 25360999 load imb.: force 19.9% Step Time Lambda 25361000 507220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90837e+03 1.23665e+04 4.12821e+01 7.46930e+01 -9.10193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50967e+04 -1.52236e+04 -1.25949e+05 3.10799e+04 -9.48688e+04 Temperature Pressure (bar) Constr. rmsd 2.97295e+02 6.89615e+01 1.79781e-04 DD step 25361499 load imb.: force 20.0% Step Time Lambda 25361500 507230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93615e+03 1.21439e+04 1.18390e+01 7.10517e+01 -9.08882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47612e+04 -1.51948e+04 -1.25681e+05 3.15231e+04 -9.41583e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 1.11993e+02 2.02934e-04 DD step 25361999 load imb.: force 18.4% Step Time Lambda 25362000 507240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22187e+03 1.21168e+04 2.34846e+01 7.00301e+01 -9.05484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46163e+04 -1.51675e+04 -1.24900e+05 3.13476e+04 -9.35523e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 -9.01040e+01 2.02173e-04 DD step 25362499 load imb.: force 21.3% Step Time Lambda 25362500 507250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28272e+03 1.21515e+04 4.03146e+01 7.01945e+01 -9.19542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47420e+04 -1.52747e+04 -1.26426e+05 3.16760e+04 -9.47502e+04 Temperature Pressure (bar) Constr. rmsd 3.02997e+02 -8.63501e+01 1.95609e-04 DD step 25362999 load imb.: force 24.3% Step Time Lambda 25363000 507260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05192e+03 1.20804e+04 3.37659e+01 6.16364e+01 -9.16823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39073e+04 -1.50972e+04 -1.25459e+05 3.14194e+04 -9.40397e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 2.17488e+01 2.00830e-04 DD step 25363499 load imb.: force 20.1% Step Time Lambda 25363500 507270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86760e+03 1.18732e+04 2.16138e+01 7.61290e+01 -9.08342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43328e+04 -1.49793e+04 -1.25308e+05 3.15895e+04 -9.37183e+04 Temperature Pressure (bar) Constr. rmsd 3.02169e+02 2.81569e+01 1.82875e-04 DD step 25363999 load imb.: force 18.4% Step Time Lambda 25364000 507280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01655e+03 1.21531e+04 2.58495e+01 6.05041e+01 -9.07030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51647e+04 -1.52998e+04 -1.25911e+05 3.13088e+04 -9.46027e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 -2.12700e+01 1.99536e-04 DD step 25364499 load imb.: force 21.3% Step Time Lambda 25364500 507290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12326e+03 1.25356e+04 2.23119e+01 4.98271e+01 -9.11272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53652e+04 -1.55255e+04 -1.26287e+05 3.11719e+04 -9.51150e+04 Temperature Pressure (bar) Constr. rmsd 2.98175e+02 3.60571e+01 1.99701e-04 DD step 25364999 load imb.: force 17.2% Step Time Lambda 25365000 507300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15210e+03 1.22298e+04 3.54136e+01 7.05084e+01 -9.12027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51766e+04 -1.52984e+04 -1.26190e+05 3.17876e+04 -9.44021e+04 Temperature Pressure (bar) Constr. rmsd 3.04064e+02 -1.64007e+01 1.92425e-04 DD step 25365499 load imb.: force 19.7% Step Time Lambda 25365500 507310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20996e+03 1.22149e+04 2.00041e+01 6.75729e+01 -9.12522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52810e+04 -1.53585e+04 -1.26379e+05 3.19569e+04 -9.44223e+04 Temperature Pressure (bar) Constr. rmsd 3.05684e+02 -5.03578e-02 1.93652e-04 DD step 25365999 load imb.: force 19.3% Step Time Lambda 25366000 507320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06153e+03 1.21588e+04 2.98353e+01 8.14575e+01 -9.10775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46062e+04 -1.51776e+04 -1.25530e+05 3.15036e+04 -9.40260e+04 Temperature Pressure (bar) Constr. rmsd 3.01347e+02 -1.06543e+02 1.84883e-04 DD step 25366499 load imb.: force 21.1% Step Time Lambda 25366500 507330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26795e+03 1.22595e+04 2.73034e+01 6.52147e+01 -9.16375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48268e+04 -1.52823e+04 -1.26127e+05 3.12376e+04 -9.48891e+04 Temperature Pressure (bar) Constr. rmsd 2.98803e+02 9.27388e+01 1.91450e-04 DD step 25366999 load imb.: force 19.5% Step Time Lambda 25367000 507340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19146e+03 1.23948e+04 2.18962e+01 5.86439e+01 -9.13269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51017e+04 -1.54130e+04 -1.26175e+05 3.06454e+04 -9.55294e+04 Temperature Pressure (bar) Constr. rmsd 2.93138e+02 -4.18130e+01 1.96004e-04 DD step 25367499 load imb.: force 17.7% Step Time Lambda 25367500 507350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32327e+03 1.23782e+04 3.32747e+01 6.38683e+01 -9.12641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48891e+04 -1.53382e+04 -1.25693e+05 3.17912e+04 -9.39015e+04 Temperature Pressure (bar) Constr. rmsd 3.04099e+02 8.71379e+01 1.93620e-04 DD step 25367999 load imb.: force 16.8% Step Time Lambda 25368000 507360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08892e+03 1.22544e+04 4.12786e+01 5.35991e+01 -9.10839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51320e+04 -1.53649e+04 -1.26143e+05 3.10865e+04 -9.50561e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 -5.74529e+01 1.91682e-04 DD step 25368499 load imb.: force 20.5% Step Time Lambda 25368500 507370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05109e+03 1.22799e+04 2.69382e+01 7.64953e+01 -9.12178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52009e+04 -1.54368e+04 -1.26421e+05 3.13834e+04 -9.50376e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 7.17532e+01 1.88996e-04 DD step 25368999 load imb.: force 18.2% Step Time Lambda 25369000 507380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05532e+03 1.24512e+04 3.72308e+01 5.82381e+01 -9.07575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52486e+04 -1.54733e+04 -1.25877e+05 3.15215e+04 -9.43558e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 6.00700e+01 1.96237e-04 DD step 25369499 load imb.: force 19.4% Step Time Lambda 25369500 507390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12886e+03 1.23423e+04 2.24748e+01 7.51406e+01 -9.10721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48632e+04 -1.52894e+04 -1.25656e+05 3.17188e+04 -9.39371e+04 Temperature Pressure (bar) Constr. rmsd 3.03405e+02 5.28660e+01 2.25930e-04 DD step 25369999 load imb.: force 17.0% Step Time Lambda 25370000 507400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09265e+03 1.22513e+04 4.75560e+01 4.98951e+01 -9.15875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49382e+04 -1.53064e+04 -1.26391e+05 3.14873e+04 -9.49035e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 8.39465e+01 1.96167e-04 DD step 25370499 load imb.: force 20.0% Step Time Lambda 25370500 507410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23840e+03 1.25275e+04 2.95799e+01 4.10435e+01 -9.14244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50616e+04 -1.53740e+04 -1.26023e+05 3.13292e+04 -9.46942e+04 Temperature Pressure (bar) Constr. rmsd 2.99679e+02 -6.78631e+01 1.99190e-04 DD step 25370999 load imb.: force 24.0% Step Time Lambda 25371000 507420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05889e+03 1.22954e+04 3.75334e+01 5.41781e+01 -9.09412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52769e+04 -1.53367e+04 -1.26109e+05 3.11586e+04 -9.49502e+04 Temperature Pressure (bar) Constr. rmsd 2.98047e+02 6.09631e+01 1.92122e-04 DD step 25371499 load imb.: force 17.2% Step Time Lambda 25371500 507430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15530e+03 1.23222e+04 3.14285e+01 6.38763e+01 -9.13214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49023e+04 -1.52936e+04 -1.25944e+05 3.14767e+04 -9.44677e+04 Temperature Pressure (bar) Constr. rmsd 3.01090e+02 3.47549e+01 1.98112e-04 DD step 25371999 load imb.: force 19.7% Step Time Lambda 25372000 507440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94488e+03 1.25223e+04 2.93806e+01 6.99430e+01 -9.12148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56500e+04 -1.54912e+04 -1.26790e+05 3.14120e+04 -9.53776e+04 Temperature Pressure (bar) Constr. rmsd 3.00471e+02 5.29011e+01 2.10079e-04 DD step 25372499 load imb.: force 20.0% Step Time Lambda 25372500 507450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14560e+03 1.20999e+04 4.59574e+01 4.68144e+01 -9.12686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45582e+04 -1.51294e+04 -1.25618e+05 3.09486e+04 -9.46693e+04 Temperature Pressure (bar) Constr. rmsd 2.96039e+02 6.31526e+01 1.99107e-04 DD step 25372999 load imb.: force 22.5% Step Time Lambda 25373000 507460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03995e+03 1.24724e+04 4.79939e+01 3.67377e+01 -9.10627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52566e+04 -1.53967e+04 -1.26119e+05 3.17211e+04 -9.43979e+04 Temperature Pressure (bar) Constr. rmsd 3.03428e+02 -4.21487e+01 1.95722e-04 DD step 25373499 load imb.: force 18.7% Step Time Lambda 25373500 507470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06049e+03 1.24190e+04 4.78371e+01 7.55869e+01 -9.16255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48854e+04 -1.52934e+04 -1.26201e+05 3.11371e+04 -9.50643e+04 Temperature Pressure (bar) Constr. rmsd 2.97841e+02 -4.81202e+01 1.87562e-04 DD step 25373999 load imb.: force 19.5% Step Time Lambda 25374000 507480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05281e+03 1.20780e+04 2.28741e+01 5.16615e+01 -9.13116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44827e+04 -1.51857e+04 -1.25775e+05 3.12626e+04 -9.45121e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 7.97637e+00 1.96255e-04 DD step 25374499 load imb.: force 18.8% Step Time Lambda 25374500 507490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07779e+03 1.22178e+04 2.51666e+01 8.57686e+01 -9.12673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46200e+04 -1.52434e+04 -1.25724e+05 3.17061e+04 -9.40182e+04 Temperature Pressure (bar) Constr. rmsd 3.03284e+02 -5.51029e+01 1.97125e-04 DD step 25374999 load imb.: force 20.7% Step Time Lambda 25375000 507500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86592e+03 1.25091e+04 2.82609e+01 5.26226e+01 -9.14408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48274e+04 -1.53360e+04 -1.26148e+05 3.15368e+04 -9.46116e+04 Temperature Pressure (bar) Constr. rmsd 3.01664e+02 -5.32072e+01 2.02686e-04 DD step 25375499 load imb.: force 19.2% Step Time Lambda 25375500 507510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04908e+03 1.21892e+04 3.09391e+01 5.53450e+01 -9.14888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48017e+04 -1.52930e+04 -1.26259e+05 3.16777e+04 -9.45813e+04 Temperature Pressure (bar) Constr. rmsd 3.03012e+02 6.08628e+01 2.04876e-04 DD step 25375999 load imb.: force 20.2% Step Time Lambda 25376000 507520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88052e+03 1.22184e+04 4.08936e+01 7.39494e+01 -9.14615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46314e+04 -1.52068e+04 -1.26086e+05 3.16381e+04 -9.44478e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 -2.15627e+01 1.92689e-04 DD step 25376499 load imb.: force 18.8% Step Time Lambda 25376500 507530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00106e+03 1.20889e+04 3.50999e+01 8.15416e+01 -9.14435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47505e+04 -1.51977e+04 -1.26185e+05 3.13139e+04 -9.48713e+04 Temperature Pressure (bar) Constr. rmsd 2.99532e+02 4.24584e+01 1.94668e-04 DD step 25376999 load imb.: force 23.0% Step Time Lambda 25377000 507540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07111e+03 1.21313e+04 4.36391e+01 5.97858e+01 -9.10452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43080e+04 -1.51858e+04 -1.25233e+05 3.17175e+04 -9.35157e+04 Temperature Pressure (bar) Constr. rmsd 3.03393e+02 4.41803e+00 1.90126e-04 DD step 25377499 load imb.: force 18.9% Step Time Lambda 25377500 507550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96278e+03 1.19569e+04 3.91826e+01 5.20816e+01 -9.14698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36787e+04 -1.50056e+04 -1.25143e+05 3.11188e+04 -9.40243e+04 Temperature Pressure (bar) Constr. rmsd 2.97667e+02 -8.25473e+01 2.01539e-04 DD step 25377999 load imb.: force 18.2% Step Time Lambda 25378000 507560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07621e+03 1.20786e+04 3.04304e+01 6.55665e+01 -9.16548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44746e+04 -1.51565e+04 -1.26035e+05 3.15419e+04 -9.44933e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 2.39796e+01 1.88379e-04 DD step 25378499 load imb.: force 24.8% Step Time Lambda 25378500 507570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98570e+03 1.24332e+04 3.05754e+01 6.20344e+01 -9.11361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56004e+04 -1.52847e+04 -1.26510e+05 3.13535e+04 -9.51562e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 9.44149e+01 2.05761e-04 DD step 25378999 load imb.: force 20.5% Step Time Lambda 25379000 507580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93082e+03 1.22912e+04 2.96726e+01 6.97891e+01 -9.09445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50528e+04 -1.53626e+04 -1.26038e+05 3.12650e+04 -9.47735e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 -5.72359e+00 1.99115e-04 DD step 25379499 load imb.: force 19.0% Step Time Lambda 25379500 507590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83071e+03 1.23670e+04 2.50465e+01 6.16330e+01 -9.11424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47420e+04 -1.51457e+04 -1.25746e+05 3.09667e+04 -9.47790e+04 Temperature Pressure (bar) Constr. rmsd 2.96212e+02 -3.48866e+01 1.92712e-04 DD step 25379999 load imb.: force 16.9% Step Time Lambda 25380000 507600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04688e+03 1.21241e+04 4.24380e+01 8.54385e+01 -9.08828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44364e+04 -1.51336e+04 -1.25154e+05 3.17774e+04 -9.33766e+04 Temperature Pressure (bar) Constr. rmsd 3.03966e+02 1.36123e+02 2.00545e-04 DD step 25380499 load imb.: force 18.1% Step Time Lambda 25380500 507610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98207e+03 1.23357e+04 3.39767e+01 7.14373e+01 -9.11650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44116e+04 -1.52161e+04 -1.25369e+05 3.14642e+04 -9.39053e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 -2.22573e+01 2.05176e-04 DD step 25380999 load imb.: force 19.1% Step Time Lambda 25381000 507620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98987e+03 1.23782e+04 3.24262e+01 5.63586e+01 -9.10123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49862e+04 -1.53018e+04 -1.25843e+05 3.08732e+04 -9.49702e+04 Temperature Pressure (bar) Constr. rmsd 2.95317e+02 5.62254e+01 2.10395e-04 DD step 25381499 load imb.: force 21.3% Step Time Lambda 25381500 507630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12420e+03 1.21598e+04 3.97859e+01 5.00165e+01 -9.08442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48157e+04 -1.53600e+04 -1.25646e+05 3.13049e+04 -9.43413e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 -2.57913e+01 1.96293e-04 DD step 25381999 load imb.: force 23.5% Step Time Lambda 25382000 507640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05920e+03 1.25495e+04 2.71292e+01 6.06675e+01 -9.07795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49449e+04 -1.54035e+04 -1.25431e+05 3.12587e+04 -9.41728e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 -7.92869e+01 1.93346e-04 DD step 25382499 load imb.: force 19.4% Step Time Lambda 25382500 507650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92908e+03 1.22328e+04 2.66857e+01 5.67250e+01 -9.07688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52290e+04 -1.53416e+04 -1.26094e+05 3.12619e+04 -9.48322e+04 Temperature Pressure (bar) Constr. rmsd 2.99035e+02 -1.68536e+01 1.89056e-04 DD step 25382999 load imb.: force 19.6% Step Time Lambda 25383000 507660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10058e+03 1.22766e+04 3.54183e+01 7.48548e+01 -9.19134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48401e+04 -1.52600e+04 -1.26526e+05 3.19384e+04 -9.45876e+04 Temperature Pressure (bar) Constr. rmsd 3.05507e+02 1.10146e+02 2.03815e-04 DD step 25383499 load imb.: force 18.6% Step Time Lambda 25383500 507670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82425e+03 1.21110e+04 2.50405e+01 4.99613e+01 -9.11447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46088e+04 -1.51110e+04 -1.25854e+05 3.14362e+04 -9.44179e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 5.34552e+01 1.93440e-04 DD step 25383999 load imb.: force 18.4% Step Time Lambda 25384000 507680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18849e+03 1.20974e+04 3.66045e+01 8.28388e+01 -9.12459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45399e+04 -1.52198e+04 -1.25600e+05 3.13358e+04 -9.42645e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 3.58601e+01 2.10226e-04 DD step 25384499 load imb.: force 19.0% Step Time Lambda 25384500 507690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02006e+03 1.22398e+04 3.02962e+01 5.73594e+01 -9.08491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44904e+04 -1.53391e+04 -1.25331e+05 3.11947e+04 -9.41363e+04 Temperature Pressure (bar) Constr. rmsd 2.98393e+02 -1.18649e+02 1.85672e-04 DD step 25384999 load imb.: force 19.3% Step Time Lambda 25385000 507700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08988e+03 1.23445e+04 3.99062e+01 7.30611e+01 -9.11748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45557e+04 -1.53385e+04 -1.25522e+05 3.11003e+04 -9.44213e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 -5.90013e+01 1.96295e-04 DD step 25385499 load imb.: force 17.8% Step Time Lambda 25385500 507710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19910e+03 1.22621e+04 3.82243e+01 6.19535e+01 -9.09723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50865e+04 -1.53078e+04 -1.25805e+05 3.16155e+04 -9.41898e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 1.81890e+01 1.99931e-04 DD step 25385999 load imb.: force 18.3% Step Time Lambda 25386000 507720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14876e+03 1.21583e+04 3.43612e+01 4.36559e+01 -9.08852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48315e+04 -1.52809e+04 -1.25612e+05 3.16233e+04 -9.39891e+04 Temperature Pressure (bar) Constr. rmsd 3.02492e+02 1.43575e+01 2.01296e-04 DD step 25386499 load imb.: force 17.4% Step Time Lambda 25386500 507730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17463e+03 1.21650e+04 4.82241e+01 6.07130e+01 -9.07173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48391e+04 -1.53395e+04 -1.25447e+05 3.09870e+04 -9.44604e+04 Temperature Pressure (bar) Constr. rmsd 2.96406e+02 1.07566e+02 1.88139e-04 DD step 25386999 load imb.: force 20.2% Step Time Lambda 25387000 507740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06244e+03 1.22032e+04 1.50053e+01 6.42558e+01 -9.13725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52925e+04 -1.53142e+04 -1.26634e+05 3.12450e+04 -9.53893e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 4.29721e+00 2.04146e-04 DD step 25387499 load imb.: force 17.2% Step Time Lambda 25387500 507750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87962e+03 1.24121e+04 3.95317e+01 6.43069e+01 -9.15256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46188e+04 -1.52826e+04 -1.26031e+05 3.12146e+04 -9.48168e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 -9.06658e+01 1.97372e-04 DD step 25387999 load imb.: force 21.3% Step Time Lambda 25388000 507760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23947e+03 1.23015e+04 2.39728e+01 5.41080e+01 -9.09382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55638e+04 -1.54421e+04 -1.26325e+05 3.18277e+04 -9.44973e+04 Temperature Pressure (bar) Constr. rmsd 3.04447e+02 -2.84282e+01 2.04788e-04 DD step 25388499 load imb.: force 18.4% Step Time Lambda 25388500 507770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18285e+03 1.21882e+04 3.46046e+01 4.83889e+01 -9.08216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48761e+04 -1.52549e+04 -1.25499e+05 3.16795e+04 -9.38191e+04 Temperature Pressure (bar) Constr. rmsd 3.03030e+02 -8.84857e+01 2.07969e-04 DD step 25388999 load imb.: force 21.4% Step Time Lambda 25389000 507780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19017e+03 1.21493e+04 2.61381e+01 8.22043e+01 -9.19156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47733e+04 -1.52838e+04 -1.26525e+05 3.15891e+04 -9.49357e+04 Temperature Pressure (bar) Constr. rmsd 3.02166e+02 -4.65827e+01 1.98864e-04 DD step 25389499 load imb.: force 20.9% Step Time Lambda 25389500 507790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13707e+03 1.23236e+04 2.90526e+01 5.72136e+01 -9.14696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53495e+04 -1.53126e+04 -1.26585e+05 3.18338e+04 -9.47509e+04 Temperature Pressure (bar) Constr. rmsd 3.04506e+02 6.23732e+01 1.99259e-04 DD step 25389999 load imb.: force 18.8% Step Time Lambda 25390000 507800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97851e+03 1.23269e+04 2.32963e+01 5.46336e+01 -9.09098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44608e+04 -1.52862e+04 -1.25273e+05 3.14275e+04 -9.38460e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 -7.83665e+00 1.93620e-04 DD step 25390499 load imb.: force 18.5% Step Time Lambda 25390500 507810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06709e+03 1.22971e+04 2.36596e+01 5.10923e+01 -9.07729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49996e+04 -1.54101e+04 -1.25744e+05 3.11568e+04 -9.45869e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 -6.90105e+01 1.84139e-04 DD step 25390999 load imb.: force 18.9% Step Time Lambda 25391000 507820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27472e+03 1.23797e+04 4.13500e+01 6.12863e+01 -9.16586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51266e+04 -1.54642e+04 -1.26492e+05 3.13772e+04 -9.51152e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 1.06595e+01 1.89285e-04 DD step 25391499 load imb.: force 19.7% Step Time Lambda 25391500 507830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09931e+03 1.23245e+04 2.41081e+01 7.29795e+01 -9.15823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51161e+04 -1.52977e+04 -1.26475e+05 3.14347e+04 -9.50404e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 1.88247e+01 1.96632e-04 DD step 25391999 load imb.: force 18.2% Step Time Lambda 25392000 507840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15591e+03 1.22438e+04 4.11812e+01 5.97604e+01 -9.17607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49140e+04 -1.53466e+04 -1.26521e+05 3.10439e+04 -9.54767e+04 Temperature Pressure (bar) Constr. rmsd 2.96950e+02 -1.21370e+01 1.96924e-04 DD step 25392499 load imb.: force 19.8% Step Time Lambda 25392500 507850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15679e+03 1.22755e+04 3.28959e+01 7.53847e+01 -9.13369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40960e+04 -1.51756e+04 -1.25068e+05 3.16085e+04 -9.34593e+04 Temperature Pressure (bar) Constr. rmsd 3.02351e+02 -5.17041e+01 1.99449e-04 DD step 25392999 load imb.: force 19.9% Step Time Lambda 25393000 507860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00316e+03 1.22201e+04 2.63479e+01 8.07319e+01 -9.08822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46309e+04 -1.52815e+04 -1.25464e+05 3.13802e+04 -9.40840e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 1.08346e+02 1.87234e-04 DD step 25393499 load imb.: force 23.4% Step Time Lambda 25393500 507870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05325e+03 1.23479e+04 2.17664e+01 5.34039e+01 -9.12395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46636e+04 -1.51723e+04 -1.25599e+05 3.16350e+04 -9.39641e+04 Temperature Pressure (bar) Constr. rmsd 3.02604e+02 7.82227e+01 2.01711e-04 DD step 25393999 load imb.: force 18.2% Step Time Lambda 25394000 507880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06781e+03 1.24301e+04 3.65115e+01 5.71479e+01 -9.14441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53623e+04 -1.54080e+04 -1.26623e+05 3.15696e+04 -9.50533e+04 Temperature Pressure (bar) Constr. rmsd 3.01978e+02 1.70946e+02 2.01013e-04 DD step 25394499 load imb.: force 19.1% Step Time Lambda 25394500 507890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02763e+03 1.20240e+04 4.10398e+01 6.00977e+01 -9.18967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46267e+04 -1.51447e+04 -1.26515e+05 3.13163e+04 -9.51990e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 1.51553e+01 1.95028e-04 DD step 25394999 load imb.: force 19.8% Step Time Lambda 25395000 507900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24114e+03 1.23519e+04 2.12134e+01 8.40214e+01 -9.08285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49304e+04 -1.52953e+04 -1.25356e+05 3.07160e+04 -9.46398e+04 Temperature Pressure (bar) Constr. rmsd 2.93814e+02 5.03921e+01 1.90142e-04 DD step 25395499 load imb.: force 17.0% Step Time Lambda 25395500 507910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18180e+03 1.21705e+04 2.91675e+01 6.99762e+01 -9.09110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46307e+04 -1.52005e+04 -1.25291e+05 3.16045e+04 -9.36863e+04 Temperature Pressure (bar) Constr. rmsd 3.02313e+02 6.45081e+01 2.04199e-04 DD step 25395999 load imb.: force 19.4% Step Time Lambda 25396000 507920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14911e+03 1.23998e+04 3.36483e+01 7.56417e+01 -9.16378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48376e+04 -1.53144e+04 -1.26132e+05 3.13025e+04 -9.48293e+04 Temperature Pressure (bar) Constr. rmsd 2.99423e+02 7.36307e+01 1.97960e-04 DD step 25396499 load imb.: force 19.4% Step Time Lambda 25396500 507930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11797e+03 1.22432e+04 3.91397e+01 9.33170e+01 -9.15474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45191e+04 -1.52897e+04 -1.25863e+05 3.12927e+04 -9.45699e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 4.31746e+01 1.94436e-04 DD step 25396999 load imb.: force 18.6% Step Time Lambda 25397000 507940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14959e+03 1.22963e+04 3.33391e+01 7.29425e+01 -9.08614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46147e+04 -1.51861e+04 -1.25110e+05 3.08877e+04 -9.42223e+04 Temperature Pressure (bar) Constr. rmsd 2.95456e+02 1.28407e+02 1.98436e-04 DD step 25397499 load imb.: force 19.0% Step Time Lambda 25397500 507950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15334e+03 1.23250e+04 2.60210e+01 7.23528e+01 -9.14245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45683e+04 -1.52848e+04 -1.25701e+05 3.15052e+04 -9.41957e+04 Temperature Pressure (bar) Constr. rmsd 3.01363e+02 -4.23646e+01 2.00388e-04 DD step 25397999 load imb.: force 20.1% Step Time Lambda 25398000 507960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01539e+03 1.23610e+04 2.80365e+01 6.41979e+01 -9.15338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45378e+04 -1.53157e+04 -1.25919e+05 3.14852e+04 -9.44335e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 -3.40706e+00 2.04699e-04 DD step 25398499 load imb.: force 18.4% Step Time Lambda 25398500 507970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04482e+03 1.21281e+04 4.86246e+01 7.64388e+01 -9.15066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46375e+04 -1.52336e+04 -1.26080e+05 3.10934e+04 -9.49863e+04 Temperature Pressure (bar) Constr. rmsd 2.97424e+02 1.77075e+01 1.84052e-04 DD step 25398999 load imb.: force 19.1% Step Time Lambda 25399000 507980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00230e+03 1.21485e+04 2.13071e+01 5.26657e+01 -9.14242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42878e+04 -1.52466e+04 -1.25734e+05 3.11602e+04 -9.45737e+04 Temperature Pressure (bar) Constr. rmsd 2.98062e+02 -2.84513e+01 1.85143e-04 DD step 25399499 load imb.: force 20.4% Step Time Lambda 25399500 507990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03243e+03 1.21616e+04 1.50446e+01 5.75747e+01 -9.13267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44940e+04 -1.51931e+04 -1.25747e+05 3.11730e+04 -9.45742e+04 Temperature Pressure (bar) Constr. rmsd 2.98185e+02 -2.54960e+01 1.98191e-04 DD step 25399999 load imb.: force 19.4% Step Time Lambda 25400000 508000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31645e+03 1.20792e+04 3.10426e+01 5.29230e+01 -9.08769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47997e+04 -1.53322e+04 -1.25529e+05 3.22067e+04 -9.33225e+04 Temperature Pressure (bar) Constr. rmsd 3.08072e+02 6.59587e+01 2.11037e-04 DD step 25400499 load imb.: force 19.5% Step Time Lambda 25400500 508010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83379e+03 1.20334e+04 2.41025e+01 5.07103e+01 -9.11928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43070e+04 -1.51207e+04 -1.25678e+05 3.09191e+04 -9.47595e+04 Temperature Pressure (bar) Constr. rmsd 2.95756e+02 -5.14012e+01 1.89046e-04 DD step 25400999 load imb.: force 21.1% Step Time Lambda 25401000 508020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42872e+03 1.19997e+04 3.01055e+01 7.04854e+01 -9.13471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42044e+04 -1.52448e+04 -1.25267e+05 3.18000e+04 -9.34672e+04 Temperature Pressure (bar) Constr. rmsd 3.04183e+02 1.86389e-01 2.01041e-04 DD step 25401499 load imb.: force 17.1% Step Time Lambda 25401500 508030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01951e+03 1.22259e+04 3.20489e+01 7.22411e+01 -9.16557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51148e+04 -1.51575e+04 -1.26578e+05 3.11275e+04 -9.54508e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 3.10837e+01 1.93876e-04 DD step 25401999 load imb.: force 17.6% Step Time Lambda 25402000 508040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06459e+03 1.23560e+04 3.00626e+01 5.78368e+01 -9.07856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50518e+04 -1.51760e+04 -1.25505e+05 3.14879e+04 -9.40170e+04 Temperature Pressure (bar) Constr. rmsd 3.01197e+02 3.45775e+01 1.84694e-04 DD step 25402499 load imb.: force 21.1% Step Time Lambda 25402500 508050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91199e+03 1.22726e+04 2.04212e+01 5.54931e+01 -9.13005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47396e+04 -1.51981e+04 -1.25978e+05 3.09243e+04 -9.50535e+04 Temperature Pressure (bar) Constr. rmsd 2.95806e+02 1.57463e+01 1.79074e-04 DD step 25402999 load imb.: force 18.6% Step Time Lambda 25403000 508060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24862e+03 1.22650e+04 1.37762e+01 6.84050e+01 -9.10909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47510e+04 -1.54052e+04 -1.25651e+05 3.13048e+04 -9.43464e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 -5.21750e+01 1.88393e-04 DD step 25403499 load imb.: force 22.4% Step Time Lambda 25403500 508070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01871e+03 1.21750e+04 2.68505e+01 6.27006e+01 -9.13079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53482e+04 -1.51527e+04 -1.26526e+05 3.09536e+04 -9.55719e+04 Temperature Pressure (bar) Constr. rmsd 2.96086e+02 -5.90125e+01 1.87372e-04 DD step 25403999 load imb.: force 22.0% Step Time Lambda 25404000 508080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28673e+03 1.25047e+04 2.15574e+01 7.25419e+01 -9.15006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49142e+04 -1.54590e+04 -1.25988e+05 3.15746e+04 -9.44138e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 -3.74980e+01 1.80599e-04 DD step 25404499 load imb.: force 18.2% Step Time Lambda 25404500 508090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02171e+03 1.22174e+04 3.14761e+01 6.86553e+01 -9.08516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45813e+04 -1.51173e+04 -1.25211e+05 3.20116e+04 -9.31994e+04 Temperature Pressure (bar) Constr. rmsd 3.06207e+02 -1.21853e+01 1.94835e-04 DD step 25404999 load imb.: force 20.2% Step Time Lambda 25405000 508100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08899e+03 1.25612e+04 3.01398e+01 6.75511e+01 -9.09542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51822e+04 -1.53583e+04 -1.25747e+05 3.07428e+04 -9.50041e+04 Temperature Pressure (bar) Constr. rmsd 2.94070e+02 -6.63543e+01 1.88067e-04 DD step 25405499 load imb.: force 21.7% Step Time Lambda 25405500 508110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10220e+03 1.24693e+04 3.67816e+01 4.67156e+01 -9.10195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49042e+04 -1.52862e+04 -1.25555e+05 3.11534e+04 -9.44017e+04 Temperature Pressure (bar) Constr. rmsd 2.97997e+02 -9.28628e+00 2.04650e-04 DD step 25405999 load imb.: force 18.1% Step Time Lambda 25406000 508120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90109e+03 1.23110e+04 2.32038e+01 6.92388e+01 -9.10880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45072e+04 -1.52655e+04 -1.25556e+05 3.10743e+04 -9.44819e+04 Temperature Pressure (bar) Constr. rmsd 2.97241e+02 8.11120e+01 1.87213e-04 DD step 25406499 load imb.: force 18.3% Step Time Lambda 25406500 508130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91683e+03 1.20705e+04 2.81912e+01 6.45938e+01 -9.13031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45756e+04 -1.51169e+04 -1.25915e+05 3.12223e+04 -9.46932e+04 Temperature Pressure (bar) Constr. rmsd 2.98656e+02 -8.16293e+01 1.81673e-04 DD step 25406999 load imb.: force 22.6% Step Time Lambda 25407000 508140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11466e+03 1.21848e+04 3.69733e+01 5.66834e+01 -9.11262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46871e+04 -1.53252e+04 -1.25745e+05 3.18206e+04 -9.39248e+04 Temperature Pressure (bar) Constr. rmsd 3.04379e+02 1.40722e+02 2.03507e-04 DD step 25407499 load imb.: force 21.1% Step Time Lambda 25407500 508150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85316e+03 1.22495e+04 3.51146e+01 6.57423e+01 -9.11410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45835e+04 -1.51883e+04 -1.25709e+05 3.15464e+04 -9.41629e+04 Temperature Pressure (bar) Constr. rmsd 3.01756e+02 8.50388e+00 1.98315e-04 DD step 25407999 load imb.: force 18.8% Step Time Lambda 25408000 508160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09601e+03 1.24322e+04 5.98301e+01 4.85946e+01 -9.10911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54495e+04 -1.53549e+04 -1.26259e+05 3.16836e+04 -9.45753e+04 Temperature Pressure (bar) Constr. rmsd 3.03069e+02 6.47438e+01 1.94132e-04 DD step 25408499 load imb.: force 20.6% Step Time Lambda 25408500 508170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08335e+03 1.22420e+04 3.68492e+01 7.84507e+01 -9.16133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52753e+04 -1.52462e+04 -1.26694e+05 3.13034e+04 -9.53907e+04 Temperature Pressure (bar) Constr. rmsd 2.99432e+02 8.17746e+01 1.94648e-04 DD step 25408999 load imb.: force 20.0% Step Time Lambda 25409000 508180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06209e+03 1.21871e+04 2.44933e+01 6.82362e+01 -9.19757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51009e+04 -1.51186e+04 -1.26853e+05 3.13035e+04 -9.55498e+04 Temperature Pressure (bar) Constr. rmsd 2.99434e+02 2.25823e+01 1.90280e-04 DD step 25409499 load imb.: force 18.5% Step Time Lambda 25409500 508190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14549e+03 1.22490e+04 3.63436e+01 5.55277e+01 -9.09573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44619e+04 -1.51971e+04 -1.25130e+05 3.10963e+04 -9.40337e+04 Temperature Pressure (bar) Constr. rmsd 2.97451e+02 7.56488e+01 1.87456e-04 DD step 25409999 load imb.: force 18.2% Step Time Lambda 25410000 508200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02051e+03 1.23128e+04 2.93432e+01 6.97632e+01 -9.10511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45341e+04 -1.52246e+04 -1.25377e+05 3.12579e+04 -9.41195e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 -2.86164e+01 2.09867e-04 DD step 25410499 load imb.: force 19.2% Step Time Lambda 25410500 508210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01818e+03 1.21625e+04 2.25391e+01 5.94388e+01 -9.10380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48789e+04 -1.51645e+04 -1.25819e+05 3.15859e+04 -9.42328e+04 Temperature Pressure (bar) Constr. rmsd 3.02135e+02 7.76835e+01 2.07775e-04 DD step 25410999 load imb.: force 23.2% Step Time Lambda 25411000 508220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92748e+03 1.22705e+04 3.41302e+01 5.34727e+01 -9.15044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48580e+04 -1.52217e+04 -1.26299e+05 3.14093e+04 -9.48893e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 4.75578e+01 1.92809e-04 DD step 25411499 load imb.: force 17.9% Step Time Lambda 25411500 508230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02265e+03 1.21945e+04 3.03049e+01 6.46125e+01 -9.15878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46890e+04 -1.52956e+04 -1.26260e+05 3.12221e+04 -9.50382e+04 Temperature Pressure (bar) Constr. rmsd 2.98655e+02 3.70403e+01 1.99439e-04 DD step 25411999 load imb.: force 22.0% Step Time Lambda 25412000 508240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74105e+03 1.23563e+04 5.04063e+01 7.19953e+01 -9.11146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51796e+04 -1.51290e+04 -1.26203e+05 3.16027e+04 -9.46008e+04 Temperature Pressure (bar) Constr. rmsd 3.02295e+02 1.21024e+01 1.99545e-04 DD step 25412499 load imb.: force 21.2% Step Time Lambda 25412500 508250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11989e+03 1.21417e+04 3.50163e+01 6.02121e+01 -9.06807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49142e+04 -1.51523e+04 -1.25390e+05 3.11521e+04 -9.42383e+04 Temperature Pressure (bar) Constr. rmsd 2.97985e+02 5.75425e+01 2.00509e-04 DD step 25412999 load imb.: force 18.3% Step Time Lambda 25413000 508260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07057e+03 1.19660e+04 4.03477e+01 7.08254e+01 -9.18845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41819e+04 -1.51060e+04 -1.26025e+05 3.13056e+04 -9.47192e+04 Temperature Pressure (bar) Constr. rmsd 2.99453e+02 -2.97667e+01 1.89084e-04 DD step 25413499 load imb.: force 17.6% Step Time Lambda 25413500 508270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02237e+03 1.23556e+04 3.28294e+01 6.42924e+01 -9.14682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45281e+04 -1.52509e+04 -1.25772e+05 3.15280e+04 -9.42442e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 -8.33685e+00 1.93769e-04 DD step 25413999 load imb.: force 17.8% Step Time Lambda 25414000 508280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09099e+03 1.21722e+04 3.94007e+01 6.36654e+01 -9.11757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49179e+04 -1.52102e+04 -1.25938e+05 3.15475e+04 -9.43901e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 6.60415e+01 1.96900e-04 DD step 25414499 load imb.: force 20.2% Step Time Lambda 25414500 508290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38632e+03 1.21617e+04 3.50991e+01 6.20335e+01 -9.19795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47311e+04 -1.53258e+04 -1.26391e+05 3.15880e+04 -9.48032e+04 Temperature Pressure (bar) Constr. rmsd 3.02155e+02 5.06092e+01 2.06450e-04 DD step 25414999 load imb.: force 18.4% Step Time Lambda 25415000 508300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17453e+03 1.24175e+04 2.73532e+01 5.05162e+01 -9.16409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50362e+04 -1.52516e+04 -1.26259e+05 3.11099e+04 -9.51489e+04 Temperature Pressure (bar) Constr. rmsd 2.97582e+02 1.25045e+02 1.86887e-04 DD step 25415499 load imb.: force 19.6% Step Time Lambda 25415500 508310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01088e+03 1.24067e+04 3.59182e+01 5.75994e+01 -9.18815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50436e+04 -1.51661e+04 -1.26580e+05 3.12580e+04 -9.53220e+04 Temperature Pressure (bar) Constr. rmsd 2.98998e+02 -8.93119e+01 1.94684e-04 DD step 25415999 load imb.: force 17.5% Step Time Lambda 25416000 508320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19370e+03 1.22061e+04 4.51177e+01 5.18522e+01 -9.14165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47056e+04 -1.52188e+04 -1.25844e+05 3.16105e+04 -9.42337e+04 Temperature Pressure (bar) Constr. rmsd 3.02370e+02 -3.74329e+01 1.91878e-04 DD step 25416499 load imb.: force 19.0% Step Time Lambda 25416500 508330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14085e+03 1.21362e+04 3.31140e+01 5.38231e+01 -9.16638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47265e+04 -1.52118e+04 -1.26238e+05 3.15633e+04 -9.46749e+04 Temperature Pressure (bar) Constr. rmsd 3.01918e+02 1.24905e+02 2.00076e-04 DD step 25416999 load imb.: force 19.0% Step Time Lambda 25417000 508340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07462e+03 1.22338e+04 2.43457e+01 5.58542e+01 -9.12745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49042e+04 -1.52765e+04 -1.26067e+05 3.13815e+04 -9.46850e+04 Temperature Pressure (bar) Constr. rmsd 3.00180e+02 8.59621e+00 1.96977e-04 DD step 25417499 load imb.: force 18.0% Step Time Lambda 25417500 508350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06067e+03 1.22894e+04 3.20410e+01 4.45430e+01 -9.08825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50597e+04 -1.53442e+04 -1.25860e+05 3.18252e+04 -9.40345e+04 Temperature Pressure (bar) Constr. rmsd 3.04424e+02 -1.62111e+01 1.99166e-04 DD step 25417999 load imb.: force 15.2% Step Time Lambda 25418000 508360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15120e+03 1.24195e+04 2.54915e+01 5.82745e+01 -9.10218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50118e+04 -1.53191e+04 -1.25698e+05 3.13473e+04 -9.43510e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 -1.32292e+01 1.85856e-04 DD step 25418499 load imb.: force 16.8% Step Time Lambda 25418500 508370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98797e+03 1.21760e+04 3.30057e+01 7.54645e+01 -9.14663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48307e+04 -1.50665e+04 -1.26091e+05 3.08200e+04 -9.52711e+04 Temperature Pressure (bar) Constr. rmsd 2.94808e+02 5.15897e+01 1.91199e-04 DD step 25418999 load imb.: force 18.7% Step Time Lambda 25419000 508380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06340e+03 1.22061e+04 3.84342e+01 7.48081e+01 -9.09435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50102e+04 -1.52047e+04 -1.25776e+05 3.13264e+04 -9.44493e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 8.38087e+01 1.99712e-04 DD step 25419499 load imb.: force 20.4% Step Time Lambda 25419500 508390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80745e+03 1.22156e+04 3.14661e+01 6.53794e+01 -9.14687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44873e+04 -1.49989e+04 -1.25835e+05 3.15426e+04 -9.42925e+04 Temperature Pressure (bar) Constr. rmsd 3.01720e+02 -5.18842e+01 1.99052e-04 DD step 25419999 load imb.: force 22.4% Step Time Lambda 25420000 508400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98910e+03 1.22581e+04 2.32359e+01 8.09126e+01 -9.12657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48703e+04 -1.51714e+04 -1.25956e+05 3.15960e+04 -9.43601e+04 Temperature Pressure (bar) Constr. rmsd 3.02231e+02 3.07117e+01 1.86234e-04 DD step 25420499 load imb.: force 19.0% Step Time Lambda 25420500 508410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19229e+03 1.23981e+04 3.24703e+01 6.24577e+01 -9.11804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51244e+04 -1.54379e+04 -1.26057e+05 3.12203e+04 -9.48371e+04 Temperature Pressure (bar) Constr. rmsd 2.98637e+02 6.43408e+00 1.99870e-04 DD step 25420999 load imb.: force 21.1% Step Time Lambda 25421000 508420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00058e+03 1.21940e+04 3.85392e+01 4.78367e+01 -9.12325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52325e+04 -1.51781e+04 -1.26362e+05 3.13089e+04 -9.50532e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 5.06471e+01 2.00648e-04 DD step 25421499 load imb.: force 19.4% Step Time Lambda 25421500 508430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02797e+03 1.24171e+04 4.04924e+01 6.67992e+01 -9.15255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51220e+04 -1.53334e+04 -1.26429e+05 3.12938e+04 -9.51348e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 -4.93361e+01 1.84715e-04 DD step 25421999 load imb.: force 17.6% Step Time Lambda 25422000 508440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15134e+03 1.22931e+04 1.73781e+01 5.05175e+01 -9.15456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48070e+04 -1.52586e+04 -1.26099e+05 3.09807e+04 -9.51183e+04 Temperature Pressure (bar) Constr. rmsd 2.96345e+02 -1.41822e+01 2.09519e-04 DD step 25422499 load imb.: force 18.4% Step Time Lambda 25422500 508450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00062e+03 1.23535e+04 2.58110e+01 4.39587e+01 -9.16497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51909e+04 -1.52261e+04 -1.26643e+05 3.13080e+04 -9.53348e+04 Temperature Pressure (bar) Constr. rmsd 2.99476e+02 3.47458e+01 1.97760e-04 DD step 25422999 load imb.: force 19.3% Step Time Lambda 25423000 508460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06346e+03 1.23122e+04 4.46590e+01 7.88738e+01 -9.17516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49579e+04 -1.51760e+04 -1.26386e+05 3.16772e+04 -9.47091e+04 Temperature Pressure (bar) Constr. rmsd 3.03008e+02 4.39272e+01 1.94201e-04 DD step 25423499 load imb.: force 21.3% Step Time Lambda 25423500 508470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98869e+03 1.24229e+04 4.23762e+01 6.57373e+01 -9.07281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53203e+04 -1.53219e+04 -1.25850e+05 3.13629e+04 -9.44876e+04 Temperature Pressure (bar) Constr. rmsd 3.00001e+02 -1.93380e-02 2.09589e-04 DD step 25423999 load imb.: force 22.0% Step Time Lambda 25424000 508480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10388e+03 1.22015e+04 2.43806e+01 9.35678e+01 -9.13144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49726e+04 -1.51203e+04 -1.25984e+05 3.15194e+04 -9.44646e+04 Temperature Pressure (bar) Constr. rmsd 3.01498e+02 2.47432e+01 1.84036e-04 DD step 25424499 load imb.: force 17.8% Step Time Lambda 25424500 508490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21578e+03 1.23797e+04 3.54246e+01 8.07969e+01 -9.08095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51458e+04 -1.52904e+04 -1.25534e+05 3.15496e+04 -9.39843e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 5.53798e+01 2.04051e-04 DD step 25424999 load imb.: force 18.8% Step Time Lambda 25425000 508500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01300e+03 1.22765e+04 3.39001e+01 5.68883e+01 -9.17267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50728e+04 -1.53518e+04 -1.26771e+05 3.11373e+04 -9.56337e+04 Temperature Pressure (bar) Constr. rmsd 2.97843e+02 1.62223e+00 1.91617e-04 DD step 25425499 load imb.: force 17.3% Step Time Lambda 25425500 508510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07140e+03 1.21595e+04 2.85469e+01 1.05441e+02 -9.16022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48014e+04 -1.51413e+04 -1.26180e+05 3.16603e+04 -9.45197e+04 Temperature Pressure (bar) Constr. rmsd 3.02846e+02 6.44515e+01 1.93308e-04 DD step 25425999 load imb.: force 16.7% Step Time Lambda 25426000 508520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11080e+03 1.23391e+04 2.73022e+01 6.78534e+01 -9.12749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55144e+04 -1.53072e+04 -1.26551e+05 3.16970e+04 -9.48545e+04 Temperature Pressure (bar) Constr. rmsd 3.03197e+02 -6.28336e+01 1.98734e-04 DD step 25426499 load imb.: force 17.8% Step Time Lambda 25426500 508530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29805e+03 1.24591e+04 3.14575e+01 5.66283e+01 -9.14832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52391e+04 -1.55131e+04 -1.26390e+05 3.15046e+04 -9.48855e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 -4.89600e+00 1.88140e-04 DD step 25426999 load imb.: force 18.0% Step Time Lambda 25427000 508540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22179e+03 1.23311e+04 2.54614e+01 6.68871e+01 -9.17583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48795e+04 -1.54427e+04 -1.26435e+05 3.11223e+04 -9.53129e+04 Temperature Pressure (bar) Constr. rmsd 2.97700e+02 1.23809e+01 2.02854e-04 DD step 25427499 load imb.: force 19.8% Step Time Lambda 25427500 508550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92364e+03 1.23859e+04 3.30847e+01 5.34129e+01 -9.11885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52286e+04 -1.52681e+04 -1.26289e+05 3.13145e+04 -9.49747e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 -1.22753e+01 1.95429e-04 DD step 25427999 load imb.: force 24.0% Step Time Lambda 25428000 508560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04851e+03 1.23917e+04 2.94521e+01 6.71857e+01 -9.09754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54346e+04 -1.52574e+04 -1.26130e+05 3.12784e+04 -9.48521e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 -3.47697e+01 2.01064e-04 DD step 25428499 load imb.: force 21.4% Step Time Lambda 25428500 508570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20165e+03 1.22980e+04 3.64690e+01 6.13414e+01 -9.09646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45512e+04 -1.54395e+04 -1.25358e+05 3.17434e+04 -9.36145e+04 Temperature Pressure (bar) Constr. rmsd 3.03641e+02 5.01907e+00 1.88925e-04 DD step 25428999 load imb.: force 17.1% Step Time Lambda 25429000 508580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99853e+03 1.24354e+04 2.56218e+01 6.78592e+01 -9.13843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55583e+04 -1.52117e+04 -1.26627e+05 3.15041e+04 -9.51227e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 -1.02240e+01 1.95903e-04 DD step 25429499 load imb.: force 22.2% Step Time Lambda 25429500 508590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03006e+03 1.24365e+04 2.93819e+01 4.74603e+01 -9.19143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50595e+04 -1.53225e+04 -1.26753e+05 3.16185e+04 -9.51344e+04 Temperature Pressure (bar) Constr. rmsd 3.02446e+02 7.25222e+01 2.03577e-04 DD step 25429999 load imb.: force 19.8% Step Time Lambda 25430000 508600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01360e+03 1.22214e+04 4.20080e+01 6.36364e+01 -9.11935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44750e+04 -1.51884e+04 -1.25516e+05 3.14743e+04 -9.40420e+04 Temperature Pressure (bar) Constr. rmsd 3.01067e+02 1.96004e+01 1.87691e-04 DD step 25430499 load imb.: force 20.0% Step Time Lambda 25430500 508610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02013e+03 1.22165e+04 2.88137e+01 5.50600e+01 -9.13627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47081e+04 -1.51793e+04 -1.25930e+05 3.13720e+04 -9.45575e+04 Temperature Pressure (bar) Constr. rmsd 3.00089e+02 -2.75630e+01 2.03654e-04 DD step 25430999 load imb.: force 20.0% Step Time Lambda 25431000 508620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96631e+03 1.25322e+04 3.05122e+01 5.71707e+01 -9.13839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52990e+04 -1.53553e+04 -1.26452e+05 3.15034e+04 -9.49486e+04 Temperature Pressure (bar) Constr. rmsd 3.01345e+02 2.01744e+01 2.11365e-04 DD step 25431499 load imb.: force 22.6% Step Time Lambda 25431500 508630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21516e+03 1.23903e+04 2.07255e+01 7.90054e+01 -9.12748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51091e+04 -1.53190e+04 -1.25998e+05 3.16950e+04 -9.43028e+04 Temperature Pressure (bar) Constr. rmsd 3.03178e+02 4.27287e+01 1.91824e-04 DD step 25431999 load imb.: force 18.7% Step Time Lambda 25432000 508640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00522e+03 1.21947e+04 3.67533e+01 8.01921e+01 -9.08772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49300e+04 -1.52123e+04 -1.25703e+05 3.18277e+04 -9.38749e+04 Temperature Pressure (bar) Constr. rmsd 3.04448e+02 -2.16216e+01 1.96984e-04 DD step 25432499 load imb.: force 20.1% Step Time Lambda 25432500 508650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04385e+03 1.23472e+04 3.28519e+01 5.60881e+01 -9.19231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48969e+04 -1.54358e+04 -1.26776e+05 3.15351e+04 -9.52407e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 -8.47216e+01 1.89776e-04 DD step 25432999 load imb.: force 22.5% Step Time Lambda 25433000 508660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98285e+03 1.23727e+04 3.28877e+01 6.78329e+01 -9.11970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49366e+04 -1.51905e+04 -1.25868e+05 3.11771e+04 -9.46907e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 2.98698e+01 1.90766e-04 DD step 25433499 load imb.: force 20.4% Step Time Lambda 25433500 508670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06201e+03 1.23706e+04 2.52111e+01 5.50213e+01 -9.08372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54891e+04 -1.53824e+04 -1.26196e+05 3.15059e+04 -9.46899e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 4.23003e+01 1.90962e-04 DD step 25433999 load imb.: force 21.3% Step Time Lambda 25434000 508680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99625e+03 1.21943e+04 3.68516e+01 5.73907e+01 -9.12417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42927e+04 -1.51839e+04 -1.25434e+05 3.09859e+04 -9.44478e+04 Temperature Pressure (bar) Constr. rmsd 2.96395e+02 4.23020e+01 1.79285e-04 DD step 25434499 load imb.: force 19.7% Step Time Lambda 25434500 508690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99294e+03 1.23204e+04 3.33632e+01 9.02435e+01 -9.11234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46640e+04 -1.52262e+04 -1.25577e+05 3.13078e+04 -9.42690e+04 Temperature Pressure (bar) Constr. rmsd 2.99474e+02 -5.40255e+01 1.95790e-04 DD step 25434999 load imb.: force 23.8% Step Time Lambda 25435000 508700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04969e+03 1.23784e+04 4.16241e+01 6.41315e+01 -9.15498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54538e+04 -1.54699e+04 -1.26940e+05 3.13161e+04 -9.56234e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 2.07920e+00 1.96628e-04 DD step 25435499 load imb.: force 19.5% Step Time Lambda 25435500 508710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15421e+03 1.22957e+04 4.36124e+01 6.72284e+01 -9.10050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50326e+04 -1.53818e+04 -1.25859e+05 3.11476e+04 -9.47111e+04 Temperature Pressure (bar) Constr. rmsd 2.97942e+02 -8.59151e+01 1.90665e-04 DD step 25435999 load imb.: force 18.3% Step Time Lambda 25436000 508720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01207e+03 1.23418e+04 2.46218e+01 6.78827e+01 -9.09135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48979e+04 -1.52432e+04 -1.25608e+05 3.10277e+04 -9.45805e+04 Temperature Pressure (bar) Constr. rmsd 2.96795e+02 2.20671e+01 1.92365e-04 DD step 25436499 load imb.: force 20.7% Step Time Lambda 25436500 508730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01974e+03 1.21895e+04 3.82467e+01 5.24484e+01 -9.11202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52964e+04 -1.52345e+04 -1.26351e+05 3.14503e+04 -9.49009e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 9.77846e+01 1.99372e-04 DD step 25436999 load imb.: force 19.2% Step Time Lambda 25437000 508740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11541e+03 1.21196e+04 3.73990e+01 6.39717e+01 -9.11789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42852e+04 -1.51736e+04 -1.25301e+05 3.18045e+04 -9.34969e+04 Temperature Pressure (bar) Constr. rmsd 3.04225e+02 -4.81524e+01 2.14676e-04 DD step 25437499 load imb.: force 20.9% Step Time Lambda 25437500 508750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97879e+03 1.24785e+04 3.77357e+01 7.50101e+01 -9.05635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53959e+04 -1.52107e+04 -1.25600e+05 3.14024e+04 -9.41978e+04 Temperature Pressure (bar) Constr. rmsd 3.00380e+02 4.57024e+01 1.93625e-04 DD step 25437999 load imb.: force 24.0% Step Time Lambda 25438000 508760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08243e+03 1.23075e+04 3.28379e+01 6.85614e+01 -9.09238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51564e+04 -1.52618e+04 -1.25851e+05 3.15534e+04 -9.42973e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 7.21122e+01 1.90238e-04 DD step 25438499 load imb.: force 18.2% Step Time Lambda 25438500 508770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89942e+03 1.19180e+04 1.85534e+01 7.49400e+01 -9.08510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42345e+04 -1.48811e+04 -1.25056e+05 3.10802e+04 -9.39756e+04 Temperature Pressure (bar) Constr. rmsd 2.97297e+02 7.57575e+01 1.94375e-04 DD step 25438999 load imb.: force 17.3% Step Time Lambda 25439000 508780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97781e+03 1.23943e+04 1.99051e+01 4.66424e+01 -9.07250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45679e+04 -1.51527e+04 -1.25007e+05 3.10859e+04 -9.39211e+04 Temperature Pressure (bar) Constr. rmsd 2.97352e+02 2.07174e+01 2.04007e-04 DD step 25439499 load imb.: force 19.1% Step Time Lambda 25439500 508790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94961e+03 1.20628e+04 3.22260e+01 9.31778e+01 -9.11374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47100e+04 -1.50673e+04 -1.25777e+05 3.17662e+04 -9.40108e+04 Temperature Pressure (bar) Constr. rmsd 3.03859e+02 1.12102e+02 1.93314e-04 DD step 25439999 load imb.: force 17.5% Step Time Lambda 25440000 508800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04931e+03 1.21742e+04 3.89752e+01 6.14264e+01 -9.02610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45831e+04 -1.53149e+04 -1.24835e+05 3.19240e+04 -9.29110e+04 Temperature Pressure (bar) Constr. rmsd 3.05369e+02 4.77192e+01 1.93055e-04 DD step 25440499 load imb.: force 21.7% Step Time Lambda 25440500 508810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14294e+03 1.23544e+04 3.07617e+01 7.08468e+01 -9.07777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51036e+04 -1.53197e+04 -1.25602e+05 3.12320e+04 -9.43701e+04 Temperature Pressure (bar) Constr. rmsd 2.98749e+02 5.63599e+01 2.03514e-04 DD step 25440999 load imb.: force 20.8% Step Time Lambda 25441000 508820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98956e+03 1.20011e+04 2.93554e+01 5.66134e+01 -9.16401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41911e+04 -1.51608e+04 -1.25915e+05 3.11747e+04 -9.47407e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 1.02196e+01 1.94062e-04 DD step 25441499 load imb.: force 20.1% Step Time Lambda 25441500 508830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06307e+03 1.19726e+04 2.54757e+01 6.16656e+01 -9.08744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44395e+04 -1.50306e+04 -1.25222e+05 3.17161e+04 -9.35057e+04 Temperature Pressure (bar) Constr. rmsd 3.03380e+02 7.76980e+01 2.09095e-04 DD step 25441999 load imb.: force 19.9% Step Time Lambda 25442000 508840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08195e+03 1.23137e+04 1.65554e+01 5.08662e+01 -9.08962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52968e+04 -1.52359e+04 -1.25966e+05 3.15077e+04 -9.44581e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 -1.18028e+02 2.00500e-04 DD step 25442499 load imb.: force 20.3% Step Time Lambda 25442500 508850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96885e+03 1.24704e+04 2.07204e+01 7.28524e+01 -9.13108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55206e+04 -1.53860e+04 -1.26685e+05 3.12338e+04 -9.54508e+04 Temperature Pressure (bar) Constr. rmsd 2.98766e+02 -1.01203e+01 2.01688e-04 DD step 25442999 load imb.: force 18.7% Step Time Lambda 25443000 508860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00943e+03 1.22937e+04 3.86026e+01 7.45816e+01 -9.09447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49440e+04 -1.52791e+04 -1.25752e+05 3.13832e+04 -9.43684e+04 Temperature Pressure (bar) Constr. rmsd 3.00195e+02 4.65748e+01 1.95044e-04 DD step 25443499 load imb.: force 24.3% Step Time Lambda 25443500 508870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89344e+03 1.23985e+04 2.84876e+01 3.74976e+01 -9.07340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54447e+04 -1.53378e+04 -1.26159e+05 3.15056e+04 -9.46531e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 1.41750e+01 1.87358e-04 DD step 25443999 load imb.: force 18.9% Step Time Lambda 25444000 508880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91970e+03 1.20304e+04 2.19642e+01 7.24950e+01 -9.11504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42882e+04 -1.49566e+04 -1.25351e+05 3.13265e+04 -9.40242e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 2.60003e-01 1.95921e-04 DD step 25444499 load imb.: force 18.1% Step Time Lambda 25444500 508890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99384e+03 1.22262e+04 3.14487e+01 6.28939e+01 -9.11418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44796e+04 -1.51144e+04 -1.25421e+05 3.14825e+04 -9.39389e+04 Temperature Pressure (bar) Constr. rmsd 3.01145e+02 1.43970e+02 2.03448e-04 DD step 25444999 load imb.: force 19.6% Step Time Lambda 25445000 508900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15358e+03 1.20867e+04 4.02209e+01 5.24961e+01 -9.15434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44786e+04 -1.52109e+04 -1.25900e+05 3.15223e+04 -9.43776e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 6.88269e+00 1.96674e-04 DD step 25445499 load imb.: force 18.2% Step Time Lambda 25445500 508910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31630e+03 1.20878e+04 2.75939e+01 8.28080e+01 -9.08335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51543e+04 -1.54001e+04 -1.25873e+05 3.11269e+04 -9.47465e+04 Temperature Pressure (bar) Constr. rmsd 2.97744e+02 5.38198e+01 1.82688e-04 DD step 25445999 load imb.: force 17.6% Step Time Lambda 25446000 508920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93970e+03 1.21448e+04 3.90637e+01 4.94521e+01 -9.09323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44987e+04 -1.52005e+04 -1.25458e+05 3.12405e+04 -9.42179e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 -5.84428e+01 1.86268e-04 DD step 25446499 load imb.: force 19.3% Step Time Lambda 25446500 508930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04128e+03 1.22787e+04 2.85313e+01 6.14921e+01 -9.06440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42038e+04 -1.53429e+04 -1.24781e+05 3.13019e+04 -9.34787e+04 Temperature Pressure (bar) Constr. rmsd 2.99418e+02 -2.22003e+01 1.98266e-04 DD step 25446999 load imb.: force 19.9% Step Time Lambda 25447000 508940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84866e+03 1.21977e+04 2.53115e+01 6.21149e+01 -9.09950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45741e+04 -1.52555e+04 -1.25691e+05 3.06530e+04 -9.50379e+04 Temperature Pressure (bar) Constr. rmsd 2.93211e+02 5.35023e+01 1.87637e-04 DD step 25447499 load imb.: force 18.8% Step Time Lambda 25447500 508950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24575e+03 1.23183e+04 2.54188e+01 6.59082e+01 -9.13869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49809e+04 -1.54183e+04 -1.26131e+05 3.14498e+04 -9.46809e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 2.78300e+01 1.90429e-04 DD step 25447999 load imb.: force 20.9% Step Time Lambda 25448000 508960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17890e+03 1.21975e+04 2.13523e+01 6.13984e+01 -9.10249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49282e+04 -1.53618e+04 -1.25856e+05 3.15383e+04 -9.43175e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 -5.56754e+01 2.02117e-04 DD step 25448499 load imb.: force 19.7% Step Time Lambda 25448500 508970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04711e+03 1.24511e+04 2.49304e+01 5.08385e+01 -9.11818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47239e+04 -1.53351e+04 -1.25667e+05 3.13232e+04 -9.43435e+04 Temperature Pressure (bar) Constr. rmsd 2.99622e+02 -3.10607e+01 2.01970e-04 DD step 25448999 load imb.: force 16.5% Step Time Lambda 25449000 508980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07959e+03 1.23284e+04 4.51066e+01 6.51455e+01 -9.11883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51305e+04 -1.53557e+04 -1.26156e+05 3.14123e+04 -9.47440e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 4.02111e+01 2.04191e-04 DD step 25449499 load imb.: force 17.8% Step Time Lambda 25449500 508990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11688e+03 1.23024e+04 4.05093e+01 5.57465e+01 -9.13966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45992e+04 -1.53017e+04 -1.25782e+05 3.11679e+04 -9.46141e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 -2.05020e+01 1.96065e-04 DD step 25449999 load imb.: force 17.4% Step Time Lambda 25450000 509000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99365e+03 1.22707e+04 4.93912e+01 6.65434e+01 -9.11611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55015e+04 -1.52562e+04 -1.26539e+05 3.17238e+04 -9.48147e+04 Temperature Pressure (bar) Constr. rmsd 3.03454e+02 -6.58891e+01 1.96051e-04 DD step 25450499 load imb.: force 17.5% Step Time Lambda 25450500 509010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02889e+03 1.23054e+04 1.87046e+01 7.54446e+01 -9.12716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39584e+04 -1.53911e+04 -1.25193e+05 3.11074e+04 -9.40852e+04 Temperature Pressure (bar) Constr. rmsd 2.97558e+02 -1.28434e-01 1.89351e-04 DD step 25450999 load imb.: force 25.0% Step Time Lambda 25451000 509020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18038e+03 1.23065e+04 2.82732e+01 6.51387e+01 -9.13029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49852e+04 -1.52160e+04 -1.25924e+05 3.15534e+04 -9.43703e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 2.03905e+01 1.95698e-04 DD step 25451499 load imb.: force 19.9% Step Time Lambda 25451500 509030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22652e+03 1.23891e+04 4.85185e+01 7.09675e+01 -9.07293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46005e+04 -1.53304e+04 -1.24925e+05 3.12457e+04 -9.36793e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 9.49138e+01 1.95818e-04 DD step 25451999 load imb.: force 17.2% Step Time Lambda 25452000 509040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05176e+03 1.21892e+04 2.48611e+01 6.21714e+01 -9.14236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48666e+04 -1.52626e+04 -1.26225e+05 3.13507e+04 -9.48742e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 2.80318e+01 1.95522e-04 DD step 25452499 load imb.: force 16.4% Step Time Lambda 25452500 509050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08943e+03 1.23071e+04 3.88374e+01 7.27180e+01 -9.13179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50851e+04 -1.52905e+04 -1.26186e+05 3.09654e+04 -9.52201e+04 Temperature Pressure (bar) Constr. rmsd 2.96199e+02 5.61137e+01 2.01204e-04 DD step 25452999 load imb.: force 19.0% Step Time Lambda 25453000 509060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14538e+03 1.22500e+04 3.39061e+01 6.91076e+01 -9.14863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46837e+04 -1.52311e+04 -1.25903e+05 3.14021e+04 -9.45006e+04 Temperature Pressure (bar) Constr. rmsd 3.00376e+02 1.09243e+02 1.97079e-04 DD step 25453499 load imb.: force 18.8% Step Time Lambda 25453500 509070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04501e+03 1.25145e+04 2.40223e+01 6.67936e+01 -9.07623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53461e+04 -1.54361e+04 -1.25894e+05 3.12562e+04 -9.46380e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 9.99241e+01 2.05979e-04 DD step 25453999 load imb.: force 20.4% Step Time Lambda 25454000 509080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76341e+03 1.24674e+04 4.12511e+01 6.00800e+01 -9.06547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53943e+04 -1.54384e+04 -1.26155e+05 3.17156e+04 -9.44397e+04 Temperature Pressure (bar) Constr. rmsd 3.03375e+02 -1.01536e+02 1.97261e-04 DD step 25454499 load imb.: force 18.1% Step Time Lambda 25454500 509090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16615e+03 1.22509e+04 1.64006e+01 5.74696e+01 -9.15700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46835e+04 -1.53038e+04 -1.26066e+05 3.14769e+04 -9.45895e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 -1.08807e+02 2.04373e-04 DD step 25454999 load imb.: force 19.0% Step Time Lambda 25455000 509100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97914e+03 1.20870e+04 3.67172e+01 4.98375e+01 -9.11397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48191e+04 -1.50486e+04 -1.25855e+05 3.08852e+04 -9.49695e+04 Temperature Pressure (bar) Constr. rmsd 2.95432e+02 -2.67512e+01 1.97794e-04 DD step 25455499 load imb.: force 18.3% Step Time Lambda 25455500 509110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08771e+03 1.21699e+04 1.97123e+01 6.09986e+01 -9.08869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52423e+04 -1.51636e+04 -1.25955e+05 3.19425e+04 -9.40120e+04 Temperature Pressure (bar) Constr. rmsd 3.05546e+02 1.27482e+02 1.96961e-04 DD step 25455999 load imb.: force 18.8% Step Time Lambda 25456000 509120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91674e+03 1.22338e+04 2.81122e+01 7.96775e+01 -9.09169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48377e+04 -1.51900e+04 -1.25686e+05 3.14477e+04 -9.42385e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 4.16690e+00 1.94185e-04 DD step 25456499 load imb.: force 17.6% Step Time Lambda 25456500 509130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02015e+03 1.22843e+04 3.64301e+01 5.43513e+01 -9.13308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54098e+04 -1.54075e+04 -1.26753e+05 3.11413e+04 -9.56115e+04 Temperature Pressure (bar) Constr. rmsd 2.97881e+02 -4.14781e+01 1.99245e-04 DD step 25456999 load imb.: force 19.2% Step Time Lambda 25457000 509140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08650e+03 1.23648e+04 4.04284e+01 5.77372e+01 -9.07243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52049e+04 -1.53195e+04 -1.25699e+05 3.11503e+04 -9.45490e+04 Temperature Pressure (bar) Constr. rmsd 2.97968e+02 4.09028e+01 1.99874e-04 DD step 25457499 load imb.: force 19.0% Step Time Lambda 25457500 509150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11806e+03 1.21449e+04 4.07080e+01 5.91263e+01 -9.15065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46610e+04 -1.51849e+04 -1.25990e+05 3.10300e+04 -9.49596e+04 Temperature Pressure (bar) Constr. rmsd 2.96817e+02 -8.31496e-02 1.90454e-04 DD step 25457999 load imb.: force 17.0% Step Time Lambda 25458000 509160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17567e+03 1.22611e+04 3.18819e+01 7.01487e+01 -9.14917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47014e+04 -1.53227e+04 -1.25977e+05 3.17572e+04 -9.42198e+04 Temperature Pressure (bar) Constr. rmsd 3.03773e+02 4.24743e+01 2.13353e-04 DD step 25458499 load imb.: force 19.0% Step Time Lambda 25458500 509170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15853e+03 1.24764e+04 3.36799e+01 4.94648e+01 -9.06646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55378e+04 -1.54250e+04 -1.25909e+05 3.16254e+04 -9.42840e+04 Temperature Pressure (bar) Constr. rmsd 3.02512e+02 5.14480e+01 2.07289e-04 DD step 25458999 load imb.: force 19.2% Step Time Lambda 25459000 509180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09409e+03 1.21747e+04 3.89210e+01 9.43703e+01 -9.08024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47124e+04 -1.51911e+04 -1.25304e+05 3.11327e+04 -9.41712e+04 Temperature Pressure (bar) Constr. rmsd 2.97799e+02 5.06661e+01 1.93493e-04 DD step 25459499 load imb.: force 22.8% Step Time Lambda 25459500 509190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18483e+03 1.23496e+04 2.77170e+01 4.94150e+01 -9.09230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46217e+04 -1.54668e+04 -1.25400e+05 3.16033e+04 -9.37967e+04 Temperature Pressure (bar) Constr. rmsd 3.02301e+02 -1.29777e+01 2.00367e-04 DD step 25459999 load imb.: force 18.6% Step Time Lambda 25460000 509200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08975e+03 1.21645e+04 2.87838e+01 5.04323e+01 -9.16720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48158e+04 -1.51303e+04 -1.26285e+05 3.15071e+04 -9.47776e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 4.57927e+00 1.82769e-04 DD step 25460499 load imb.: force 18.7% Step Time Lambda 25460500 509210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03377e+03 1.22437e+04 3.29246e+01 4.90511e+01 -9.10311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46930e+04 -1.52742e+04 -1.25639e+05 3.14083e+04 -9.42307e+04 Temperature Pressure (bar) Constr. rmsd 3.00435e+02 6.83935e+01 2.04391e-04 DD step 25460999 load imb.: force 19.1% Step Time Lambda 25461000 509220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04535e+03 1.23465e+04 2.43880e+01 4.49410e+01 -9.19149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51594e+04 -1.53786e+04 -1.26992e+05 3.14566e+04 -9.55351e+04 Temperature Pressure (bar) Constr. rmsd 3.00898e+02 3.38281e+01 1.91953e-04 DD step 25461499 load imb.: force 18.0% Step Time Lambda 25461500 509230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02338e+03 1.24769e+04 3.56203e+01 5.46196e+01 -9.09900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48504e+04 -1.52270e+04 -1.25477e+05 3.14713e+04 -9.40056e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 9.17037e+00 1.86209e-04 DD step 25461999 load imb.: force 21.1% Step Time Lambda 25462000 509240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89698e+03 1.20310e+04 3.32187e+01 5.13477e+01 -9.09743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40090e+04 -1.50783e+04 -1.25049e+05 3.12135e+04 -9.38356e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 -4.25033e+00 1.87572e-04 DD step 25462499 load imb.: force 21.0% Step Time Lambda 25462500 509250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91511e+03 1.21383e+04 3.38769e+01 5.16957e+01 -9.09300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45346e+04 -1.51491e+04 -1.25475e+05 3.15470e+04 -9.39278e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 -4.01783e+01 1.84926e-04 DD step 25462999 load imb.: force 19.7% Step Time Lambda 25463000 509260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09119e+03 1.22319e+04 2.97404e+01 5.85877e+01 -9.15087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46593e+04 -1.52297e+04 -1.25986e+05 3.13964e+04 -9.45899e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 1.88188e+01 1.96049e-04 DD step 25463499 load imb.: force 18.6% Step Time Lambda 25463500 509270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72352e+03 1.22862e+04 5.18203e+01 6.87772e+01 -9.09455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46864e+04 -1.51108e+04 -1.25612e+05 3.14800e+04 -9.41324e+04 Temperature Pressure (bar) Constr. rmsd 3.01122e+02 -9.58786e-01 1.93877e-04 DD step 25463999 load imb.: force 19.2% Step Time Lambda 25464000 509280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84316e+03 1.21806e+04 2.08772e+01 4.62758e+01 -9.12567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41968e+04 -1.50955e+04 -1.25458e+05 3.13134e+04 -9.41447e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 -5.17415e+01 1.92123e-04 DD step 25464499 load imb.: force 23.7% Step Time Lambda 25464500 509290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83929e+03 1.23192e+04 2.59697e+01 6.96504e+01 -9.08680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44300e+04 -1.51729e+04 -1.25217e+05 3.12251e+04 -9.39917e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 -2.70897e+01 1.94496e-04 DD step 25464999 load imb.: force 23.0% Step Time Lambda 25465000 509300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06585e+03 1.23877e+04 3.52403e+01 4.74574e+01 -9.13243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50583e+04 -1.53732e+04 -1.26220e+05 3.14720e+04 -9.47476e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 -1.27524e+02 1.90929e-04 DD step 25465499 load imb.: force 22.0% Step Time Lambda 25465500 509310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02488e+03 1.24375e+04 3.50936e+01 9.77956e+01 -9.10307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49832e+04 -1.53704e+04 -1.25789e+05 3.10063e+04 -9.47829e+04 Temperature Pressure (bar) Constr. rmsd 2.96590e+02 3.75058e+01 1.98640e-04 DD step 25465999 load imb.: force 18.9% Step Time Lambda 25466000 509320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08871e+03 1.24558e+04 2.85077e+01 4.88545e+01 -9.15463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48492e+04 -1.54177e+04 -1.26191e+05 3.13687e+04 -9.48227e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 1.38499e+01 1.97212e-04 DD step 25466499 load imb.: force 18.4% Step Time Lambda 25466500 509330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97255e+03 1.20273e+04 2.98237e+01 5.97066e+01 -9.08551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51596e+04 -1.52222e+04 -1.26147e+05 3.17409e+04 -9.44065e+04 Temperature Pressure (bar) Constr. rmsd 3.03618e+02 1.11503e+02 1.96683e-04 DD step 25466999 load imb.: force 18.8% Step Time Lambda 25467000 509340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88148e+03 1.22785e+04 2.29292e+01 7.77635e+01 -9.09686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51517e+04 -1.52563e+04 -1.26116e+05 3.12065e+04 -9.49094e+04 Temperature Pressure (bar) Constr. rmsd 2.98506e+02 9.57108e+01 1.87401e-04 DD step 25467499 load imb.: force 18.6% Step Time Lambda 25467500 509350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02633e+03 1.24030e+04 3.50708e+01 6.31859e+01 -9.08758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44076e+04 -1.51813e+04 -1.24937e+05 3.14201e+04 -9.35171e+04 Temperature Pressure (bar) Constr. rmsd 3.00548e+02 1.50544e+01 1.96462e-04 DD step 25467999 load imb.: force 17.4% Step Time Lambda 25468000 509360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03662e+03 1.22407e+04 2.95039e+01 7.07672e+01 -9.16975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44657e+04 -1.51462e+04 -1.25932e+05 3.16273e+04 -9.43044e+04 Temperature Pressure (bar) Constr. rmsd 3.02531e+02 -6.78446e+00 2.02172e-04 DD step 25468499 load imb.: force 18.0% Step Time Lambda 25468500 509370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93773e+03 1.25764e+04 1.94046e+01 5.24968e+01 -9.11485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54907e+04 -1.53644e+04 -1.26418e+05 3.15173e+04 -9.49002e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 -8.74583e+01 2.17876e-04 DD step 25468999 load imb.: force 20.5% Step Time Lambda 25469000 509380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01231e+03 1.24286e+04 3.00105e+01 6.39306e+01 -9.14128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50484e+04 -1.53834e+04 -1.26310e+05 3.17544e+04 -9.45553e+04 Temperature Pressure (bar) Constr. rmsd 3.03747e+02 -6.84025e+01 2.04055e-04 DD step 25469499 load imb.: force 19.9% Step Time Lambda 25469500 509390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03095e+03 1.24808e+04 3.07989e+01 6.75503e+01 -9.09892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51357e+04 -1.51849e+04 -1.25700e+05 3.11024e+04 -9.45973e+04 Temperature Pressure (bar) Constr. rmsd 2.97510e+02 -7.38269e+01 1.95215e-04 DD step 25469999 load imb.: force 17.6% Step Time Lambda 25470000 509400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92400e+03 1.19987e+04 3.51642e+01 4.90262e+01 -9.09952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46595e+04 -1.50608e+04 -1.25709e+05 3.16626e+04 -9.40459e+04 Temperature Pressure (bar) Constr. rmsd 3.02868e+02 9.54453e+01 2.03460e-04 DD step 25470499 load imb.: force 18.3% Step Time Lambda 25470500 509410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97303e+03 1.22614e+04 2.56316e+01 4.84570e+01 -9.13609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46512e+04 -1.53157e+04 -1.26019e+05 3.12961e+04 -9.47232e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 7.33186e+00 1.98943e-04 DD step 25470999 load imb.: force 20.1% Step Time Lambda 25471000 509420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02200e+03 1.23002e+04 3.24492e+01 5.60396e+01 -9.12082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42169e+04 -1.52604e+04 -1.25275e+05 3.16684e+04 -9.36064e+04 Temperature Pressure (bar) Constr. rmsd 3.02924e+02 -3.05986e+01 1.90624e-04 DD step 25471499 load imb.: force 23.4% Step Time Lambda 25471500 509430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17017e+03 1.22231e+04 2.32923e+01 6.53724e+01 -9.15579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45860e+04 -1.51776e+04 -1.25839e+05 3.17375e+04 -9.41019e+04 Temperature Pressure (bar) Constr. rmsd 3.03585e+02 7.04636e+01 2.02262e-04 DD step 25471999 load imb.: force 19.2% Step Time Lambda 25472000 509440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96768e+03 1.23652e+04 2.74491e+01 6.48484e+01 -9.16141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42447e+04 -1.51520e+04 -1.25586e+05 3.14316e+04 -9.41540e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 -1.44396e+00 2.06071e-04 DD step 25472499 load imb.: force 23.6% Step Time Lambda 25472500 509450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12973e+03 1.24276e+04 3.89798e+01 4.70779e+01 -9.12758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55156e+04 -1.53465e+04 -1.26494e+05 3.15514e+04 -9.49431e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 3.04943e-01 1.91008e-04 DD step 25472999 load imb.: force 19.3% Step Time Lambda 25473000 509460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98321e+03 1.23699e+04 3.33809e+01 4.25103e+01 -9.15608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47351e+04 -1.51643e+04 -1.26031e+05 3.12629e+04 -9.47684e+04 Temperature Pressure (bar) Constr. rmsd 2.99045e+02 -2.99437e+01 1.97990e-04 DD step 25473499 load imb.: force 16.9% Step Time Lambda 25473500 509470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98500e+03 1.21086e+04 2.48123e+01 6.73043e+01 -9.14776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50883e+04 -1.51388e+04 -1.26519e+05 3.13852e+04 -9.51338e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 4.60863e+01 2.02002e-04 DD step 25473999 load imb.: force 22.1% Step Time Lambda 25474000 509480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14292e+03 1.22588e+04 3.79229e+01 6.47990e+01 -9.09972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47960e+04 -1.52318e+04 -1.25520e+05 3.11684e+04 -9.43520e+04 Temperature Pressure (bar) Constr. rmsd 2.98141e+02 -2.66423e+01 1.96092e-04 DD step 25474499 load imb.: force 20.3% Step Time Lambda 25474500 509490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11945e+03 1.21433e+04 2.19909e+01 6.88763e+01 -9.07606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45619e+04 -1.53383e+04 -1.25307e+05 3.17641e+04 -9.35431e+04 Temperature Pressure (bar) Constr. rmsd 3.03839e+02 3.45486e+01 1.97941e-04 DD step 25474999 load imb.: force 18.7% Step Time Lambda 25475000 509500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10930e+03 1.23134e+04 2.88693e+01 5.81085e+01 -9.09875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49991e+04 -1.52656e+04 -1.25743e+05 3.14051e+04 -9.43374e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 5.75096e+01 1.94198e-04 DD step 25475499 load imb.: force 19.7% Step Time Lambda 25475500 509510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11933e+03 1.23745e+04 2.89728e+01 6.52773e+01 -9.15576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47404e+04 -1.53115e+04 -1.26021e+05 3.14533e+04 -9.45681e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 -4.90344e+01 1.93188e-04 DD step 25475999 load imb.: force 18.4% Step Time Lambda 25476000 509520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09308e+03 1.20228e+04 2.68933e+01 5.58390e+01 -9.18097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44837e+04 -1.51389e+04 -1.26234e+05 3.11883e+04 -9.50454e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 1.20358e+01 2.03369e-04 DD step 25476499 load imb.: force 19.2% Step Time Lambda 25476500 509530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86308e+03 1.21481e+04 3.57032e+01 4.79108e+01 -9.01202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48573e+04 -1.50416e+04 -1.24924e+05 3.09320e+04 -9.39922e+04 Temperature Pressure (bar) Constr. rmsd 2.95880e+02 -4.11051e+01 1.87236e-04 DD step 25476999 load imb.: force 19.1% Step Time Lambda 25477000 509540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00100e+03 1.21310e+04 3.12637e+01 4.18279e+01 -9.15069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50885e+04 -1.51992e+04 -1.26590e+05 3.13039e+04 -9.52856e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 3.60261e+00 1.97694e-04 DD step 25477499 load imb.: force 20.6% Step Time Lambda 25477500 509550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93922e+03 1.20026e+04 3.34317e+01 5.53255e+01 -9.07954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44719e+04 -1.51502e+04 -1.25387e+05 3.14315e+04 -9.39554e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 -8.46284e+01 1.93632e-04 DD step 25477999 load imb.: force 19.8% Step Time Lambda 25478000 509560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28806e+03 1.25692e+04 2.50980e+01 4.85987e+01 -9.12449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54442e+04 -1.54056e+04 -1.26164e+05 3.15843e+04 -9.45795e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 -1.97529e+01 2.12392e-04 DD step 25478499 load imb.: force 19.2% Step Time Lambda 25478500 509570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92201e+03 1.22425e+04 2.83973e+01 7.86034e+01 -9.14145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48478e+04 -1.52104e+04 -1.26201e+05 3.18970e+04 -9.43042e+04 Temperature Pressure (bar) Constr. rmsd 3.05110e+02 -9.49674e+01 1.93349e-04 DD step 25478999 load imb.: force 19.0% Step Time Lambda 25479000 509580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01938e+03 1.19936e+04 3.38105e+01 5.74616e+01 -9.13777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44803e+04 -1.51397e+04 -1.25893e+05 3.15301e+04 -9.43633e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 -7.63682e+01 2.05021e-04 DD step 25479499 load imb.: force 17.5% Step Time Lambda 25479500 509590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01027e+03 1.21120e+04 1.73902e+01 6.44122e+01 -9.11789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44767e+04 -1.52389e+04 -1.25690e+05 3.14892e+04 -9.42011e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 -1.48720e+02 1.91331e-04 DD step 25479999 load imb.: force 21.5% Step Time Lambda 25480000 509600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20618e+03 1.23468e+04 1.91927e+01 5.57664e+01 -9.12501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48393e+04 -1.51960e+04 -1.25657e+05 3.13209e+04 -9.43365e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 7.76084e+00 1.98326e-04 DD step 25480499 load imb.: force 20.5% Step Time Lambda 25480500 509610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04917e+03 1.22111e+04 2.41883e+01 5.96106e+01 -9.08704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51257e+04 -1.52232e+04 -1.25875e+05 3.12505e+04 -9.46247e+04 Temperature Pressure (bar) Constr. rmsd 2.98926e+02 -9.84563e+01 1.94835e-04 DD step 25480999 load imb.: force 23.4% Step Time Lambda 25481000 509620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08269e+03 1.22761e+04 3.70050e+01 6.14455e+01 -9.13325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46534e+04 -1.52349e+04 -1.25764e+05 3.17422e+04 -9.40215e+04 Temperature Pressure (bar) Constr. rmsd 3.03629e+02 -5.54929e+01 1.94980e-04 DD step 25481499 load imb.: force 18.7% Step Time Lambda 25481500 509630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07858e+03 1.23409e+04 3.32786e+01 6.31018e+01 -9.06649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48793e+04 -1.53202e+04 -1.25348e+05 3.11279e+04 -9.42206e+04 Temperature Pressure (bar) Constr. rmsd 2.97754e+02 5.94720e+01 1.95070e-04 DD step 25481999 load imb.: force 17.2% Step Time Lambda 25482000 509640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00068e+03 1.22415e+04 1.51572e+01 4.09241e+01 -9.12231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47589e+04 -1.52243e+04 -1.25908e+05 3.15358e+04 -9.43724e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 3.32721e+01 1.76828e-04 DD step 25482499 load imb.: force 19.6% Step Time Lambda 25482500 509650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14066e+03 1.22435e+04 4.16281e+01 5.40165e+01 -9.13850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48002e+04 -1.51976e+04 -1.25903e+05 3.13733e+04 -9.45297e+04 Temperature Pressure (bar) Constr. rmsd 3.00101e+02 2.18666e+01 1.89765e-04 DD step 25482999 load imb.: force 23.2% Step Time Lambda 25483000 509660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14464e+03 1.23070e+04 3.72042e+01 8.51410e+01 -9.14466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51678e+04 -1.53836e+04 -1.26424e+05 3.14035e+04 -9.50206e+04 Temperature Pressure (bar) Constr. rmsd 3.00390e+02 4.26639e+01 1.97152e-04 DD step 25483499 load imb.: force 24.0% Step Time Lambda 25483500 509670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09846e+03 1.22873e+04 2.82230e+01 5.02516e+01 -9.08883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52168e+04 -1.53640e+04 -1.26005e+05 3.14804e+04 -9.45244e+04 Temperature Pressure (bar) Constr. rmsd 3.01126e+02 -5.70377e+00 2.04313e-04 DD step 25483999 load imb.: force 20.1% Step Time Lambda 25484000 509680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90591e+03 1.21789e+04 4.19213e+01 5.08631e+01 -9.11143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48640e+04 -1.52322e+04 -1.26033e+05 3.15152e+04 -9.45176e+04 Temperature Pressure (bar) Constr. rmsd 3.01458e+02 5.17116e+01 1.98596e-04 DD step 25484499 load imb.: force 19.2% Step Time Lambda 25484500 509690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00986e+03 1.23615e+04 2.51625e+01 6.27199e+01 -9.16550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48915e+04 -1.51620e+04 -1.26249e+05 3.19128e+04 -9.43364e+04 Temperature Pressure (bar) Constr. rmsd 3.05262e+02 -1.72370e+01 1.94186e-04 DD step 25484999 load imb.: force 21.9% Step Time Lambda 25485000 509700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92102e+03 1.23191e+04 2.46819e+01 4.75549e+01 -9.12316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52089e+04 -1.53007e+04 -1.26429e+05 3.13075e+04 -9.51213e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 5.00646e+01 1.94509e-04 DD step 25485499 load imb.: force 24.0% Step Time Lambda 25485500 509710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02202e+03 1.24715e+04 2.50488e+01 5.61606e+01 -9.08723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52959e+04 -1.55120e+04 -1.26105e+05 3.15898e+04 -9.45157e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 -5.51636e+01 1.98130e-04 DD step 25485999 load imb.: force 16.6% Step Time Lambda 25486000 509720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26662e+03 1.21133e+04 4.24200e+01 5.88297e+01 -9.11876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46498e+04 -1.52283e+04 -1.25585e+05 3.09980e+04 -9.45866e+04 Temperature Pressure (bar) Constr. rmsd 2.96511e+02 -6.34052e+01 1.85088e-04 DD step 25486499 load imb.: force 25.0% Step Time Lambda 25486500 509730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02138e+03 1.23499e+04 3.44975e+01 6.74078e+01 -9.08940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54332e+04 -1.52601e+04 -1.26114e+05 3.11612e+04 -9.49529e+04 Temperature Pressure (bar) Constr. rmsd 2.98072e+02 3.46696e+01 1.84987e-04 DD step 25486999 load imb.: force 20.9% Step Time Lambda 25487000 509740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11283e+03 1.23413e+04 3.08655e+01 8.53177e+01 -9.15800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45872e+04 -1.53226e+04 -1.25919e+05 3.12693e+04 -9.46502e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 -9.71158e+01 1.90158e-04 DD step 25487499 load imb.: force 20.7% Step Time Lambda 25487500 509750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12379e+03 1.21746e+04 3.56762e+01 6.54547e+01 -9.11777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52266e+04 -1.52918e+04 -1.26297e+05 3.15123e+04 -9.47843e+04 Temperature Pressure (bar) Constr. rmsd 3.01430e+02 -5.24938e+00 2.04563e-04 DD step 25487999 load imb.: force 22.0% Step Time Lambda 25488000 509760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19415e+03 1.20426e+04 3.17781e+01 7.23546e+01 -9.05781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44992e+04 -1.52030e+04 -1.24939e+05 3.16939e+04 -9.32454e+04 Temperature Pressure (bar) Constr. rmsd 3.03168e+02 6.02756e+01 2.07721e-04 DD step 25488499 load imb.: force 16.9% Step Time Lambda 25488500 509770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03172e+03 1.22584e+04 3.02359e+01 6.54820e+01 -9.04470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48426e+04 -1.52388e+04 -1.25142e+05 3.17935e+04 -9.33489e+04 Temperature Pressure (bar) Constr. rmsd 3.04121e+02 3.32587e+01 1.96288e-04 DD step 25488999 load imb.: force 18.2% Step Time Lambda 25489000 509780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03486e+03 1.21626e+04 2.02518e+01 6.85749e+01 -9.14562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49471e+04 -1.51955e+04 -1.26313e+05 3.15062e+04 -9.48064e+04 Temperature Pressure (bar) Constr. rmsd 3.01372e+02 -1.89558e+01 2.08582e-04 DD step 25489499 load imb.: force 19.4% Step Time Lambda 25489500 509790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19186e+03 1.19288e+04 2.91072e+01 5.02833e+01 -9.14063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45627e+04 -1.51379e+04 -1.25907e+05 3.10653e+04 -9.48415e+04 Temperature Pressure (bar) Constr. rmsd 2.97155e+02 -3.46692e+00 2.00661e-04 DD step 25489999 load imb.: force 17.5% Step Time Lambda 25490000 509800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13364e+03 1.22406e+04 3.08982e+01 4.97263e+01 -9.14030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47349e+04 -1.52441e+04 -1.25927e+05 3.17430e+04 -9.41842e+04 Temperature Pressure (bar) Constr. rmsd 3.03637e+02 -6.23120e+01 1.97605e-04 DD step 25490499 load imb.: force 21.5% Step Time Lambda 25490500 509810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04504e+03 1.23775e+04 3.82928e+01 6.70534e+01 -9.13431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44352e+04 -1.51969e+04 -1.25447e+05 3.12477e+04 -9.41996e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 -2.43269e+01 1.93573e-04 DD step 25490999 load imb.: force 17.4% Step Time Lambda 25491000 509820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15495e+03 1.18568e+04 3.43411e+01 4.59168e+01 -9.11093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44876e+04 -1.50479e+04 -1.25553e+05 3.12438e+04 -9.43090e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 7.97199e+01 2.02112e-04 DD step 25491499 load imb.: force 19.2% Step Time Lambda 25491500 509830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95033e+03 1.21889e+04 3.61411e+01 6.61263e+01 -9.11491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48932e+04 -1.50503e+04 -1.25851e+05 3.16634e+04 -9.41878e+04 Temperature Pressure (bar) Constr. rmsd 3.02875e+02 7.69019e+01 1.86251e-04 DD step 25491999 load imb.: force 17.2% Step Time Lambda 25492000 509840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05544e+03 1.21785e+04 2.62117e+01 6.40375e+01 -9.09736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49936e+04 -1.52187e+04 -1.25862e+05 3.16418e+04 -9.42200e+04 Temperature Pressure (bar) Constr. rmsd 3.02669e+02 6.92810e+01 1.94527e-04 DD step 25492499 load imb.: force 16.6% Step Time Lambda 25492500 509850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01827e+03 1.23468e+04 2.89335e+01 7.03296e+01 -9.11509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49010e+04 -1.51947e+04 -1.25782e+05 3.13778e+04 -9.44044e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 -5.93765e+01 1.95252e-04 DD step 25492999 load imb.: force 19.5% Step Time Lambda 25493000 509860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04048e+03 1.24199e+04 1.92497e+01 7.59742e+01 -9.10601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49587e+04 -1.52832e+04 -1.25746e+05 3.08373e+04 -9.49090e+04 Temperature Pressure (bar) Constr. rmsd 2.94974e+02 -1.30220e+02 1.94154e-04 DD step 25493499 load imb.: force 18.8% Step Time Lambda 25493500 509870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02640e+03 1.22102e+04 2.33592e+01 6.77095e+01 -9.13450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50260e+04 -1.52659e+04 -1.26309e+05 3.12367e+04 -9.50726e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 -2.13903e+01 1.94433e-04 DD step 25493999 load imb.: force 18.7% Step Time Lambda 25494000 509880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03064e+03 1.23422e+04 1.93016e+01 5.46282e+01 -9.15608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50809e+04 -1.53486e+04 -1.26544e+05 3.15194e+04 -9.50242e+04 Temperature Pressure (bar) Constr. rmsd 3.01499e+02 -4.57530e+01 1.96005e-04 DD step 25494499 load imb.: force 17.9% Step Time Lambda 25494500 509890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12187e+03 1.21648e+04 2.83747e+01 7.54036e+01 -9.10332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42512e+04 -1.51685e+04 -1.25062e+05 3.19068e+04 -9.31556e+04 Temperature Pressure (bar) Constr. rmsd 3.05204e+02 -7.41495e+01 1.87417e-04 DD step 25494999 load imb.: force 20.6% Step Time Lambda 25495000 509900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04917e+03 1.21412e+04 2.92998e+01 8.41244e+01 -9.13938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45212e+04 -1.52917e+04 -1.25903e+05 3.12123e+04 -9.46906e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 -2.68768e+01 1.90513e-04 DD step 25495499 load imb.: force 19.7% Step Time Lambda 25495500 509910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03435e+03 1.22323e+04 3.00061e+01 5.85972e+01 -9.19511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44709e+04 -1.51525e+04 -1.26219e+05 3.14151e+04 -9.48042e+04 Temperature Pressure (bar) Constr. rmsd 3.00500e+02 -6.53803e+01 2.02055e-04 DD step 25495999 load imb.: force 22.1% Step Time Lambda 25496000 509920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99391e+03 1.22122e+04 2.71300e+01 6.68551e+01 -9.14984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48010e+04 -1.52401e+04 -1.26239e+05 3.11366e+04 -9.51029e+04 Temperature Pressure (bar) Constr. rmsd 2.97836e+02 1.16106e+02 2.03611e-04 DD step 25496499 load imb.: force 19.8% Step Time Lambda 25496500 509930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02658e+03 1.21172e+04 2.43777e+01 6.01785e+01 -9.15556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45819e+04 -1.51414e+04 -1.26051e+05 3.15883e+04 -9.44622e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 3.55263e+01 2.01320e-04 DD step 25496999 load imb.: force 20.4% Step Time Lambda 25497000 509940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90341e+03 1.21462e+04 2.71590e+01 6.85256e+01 -9.10184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45022e+04 -1.52373e+04 -1.25613e+05 3.14503e+04 -9.41622e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 5.60969e+01 2.00933e-04 DD step 25497499 load imb.: force 18.5% Step Time Lambda 25497500 509950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18713e+03 1.23432e+04 3.03524e+01 7.71562e+01 -9.10080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45931e+04 -1.54454e+04 -1.25409e+05 3.16888e+04 -9.37199e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 -4.78190e+00 2.06959e-04 DD step 25497999 load imb.: force 18.7% Step Time Lambda 25498000 509960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92837e+03 1.20737e+04 1.83823e+01 5.24632e+01 -9.17562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42852e+04 -1.51741e+04 -1.26143e+05 3.11941e+04 -9.49487e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 4.52940e+01 2.01759e-04 DD step 25498499 load imb.: force 21.4% Step Time Lambda 25498500 509970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98612e+03 1.22620e+04 3.11541e+01 3.83344e+01 -9.16315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44966e+04 -1.52926e+04 -1.26103e+05 3.14822e+04 -9.46209e+04 Temperature Pressure (bar) Constr. rmsd 3.01142e+02 -3.61881e+01 1.97692e-04 DD step 25498999 load imb.: force 18.5% Step Time Lambda 25499000 509980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17371e+03 1.23036e+04 1.60754e+01 4.68715e+01 -9.08196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49782e+04 -1.54284e+04 -1.25686e+05 3.13914e+04 -9.42945e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 -1.11704e+02 1.98886e-04 DD step 25499499 load imb.: force 21.4% Step Time Lambda 25499500 509990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98963e+03 1.21291e+04 4.36462e+01 4.67605e+01 -9.13657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41579e+04 -1.52533e+04 -1.25568e+05 3.13917e+04 -9.41761e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 -6.30142e+01 1.84843e-04 DD step 25499999 load imb.: force 18.3% Step Time Lambda 25500000 510000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99377e+03 1.24459e+04 3.47878e+01 7.92548e+01 -9.12999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54544e+04 -1.54742e+04 -1.26675e+05 3.11608e+04 -9.55141e+04 Temperature Pressure (bar) Constr. rmsd 2.98068e+02 2.97053e+01 1.98360e-04 DD step 25500499 load imb.: force 17.3% Step Time Lambda 25500500 510010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96763e+03 1.22402e+04 2.03055e+01 6.00801e+01 -9.11565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47013e+04 -1.53535e+04 -1.25923e+05 3.16273e+04 -9.42957e+04 Temperature Pressure (bar) Constr. rmsd 3.02531e+02 1.43820e+01 1.93208e-04 DD step 25500999 load imb.: force 18.4% Step Time Lambda 25501000 510020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92657e+03 1.20605e+04 3.47650e+01 7.18702e+01 -9.11786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43174e+04 -1.51035e+04 -1.25506e+05 3.12342e+04 -9.42715e+04 Temperature Pressure (bar) Constr. rmsd 2.98770e+02 -7.32447e+01 2.03934e-04 DD step 25501499 load imb.: force 20.0% Step Time Lambda 25501500 510030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87374e+03 1.22352e+04 2.20331e+01 4.99267e+01 -9.15178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45253e+04 -1.52542e+04 -1.26116e+05 3.17939e+04 -9.43225e+04 Temperature Pressure (bar) Constr. rmsd 3.04124e+02 3.99150e+00 1.96790e-04 DD step 25501999 load imb.: force 16.9% Step Time Lambda 25502000 510040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05564e+03 1.22248e+04 3.20540e+01 6.31411e+01 -9.10679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46729e+04 -1.52727e+04 -1.25638e+05 3.16425e+04 -9.39953e+04 Temperature Pressure (bar) Constr. rmsd 3.02676e+02 -4.90688e+01 2.10920e-04 DD step 25502499 load imb.: force 19.3% Step Time Lambda 25502500 510050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99055e+03 1.22165e+04 2.08555e+01 4.89342e+01 -9.09471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52526e+04 -1.52045e+04 -1.26127e+05 3.14198e+04 -9.47076e+04 Temperature Pressure (bar) Constr. rmsd 3.00546e+02 -5.61307e+01 1.96883e-04 DD step 25502999 load imb.: force 18.4% Step Time Lambda 25503000 510060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02713e+03 1.21656e+04 2.31934e+01 5.22036e+01 -9.13040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51291e+04 -1.52243e+04 -1.26389e+05 3.12789e+04 -9.51104e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 -3.66224e+01 1.96027e-04 DD step 25503499 load imb.: force 19.7% Step Time Lambda 25503500 510070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13750e+03 1.21569e+04 3.63217e+01 5.22414e+01 -9.11426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44296e+04 -1.52094e+04 -1.25399e+05 3.19102e+04 -9.34884e+04 Temperature Pressure (bar) Constr. rmsd 3.05237e+02 6.69359e+01 2.04495e-04 DD step 25503999 load imb.: force 17.9% Step Time Lambda 25504000 510080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98477e+03 1.21561e+04 5.01200e+01 5.06115e+01 -9.08131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47495e+04 -1.52596e+04 -1.25581e+05 3.18911e+04 -9.36895e+04 Temperature Pressure (bar) Constr. rmsd 3.05054e+02 5.97672e-01 2.04566e-04 DD step 25504499 load imb.: force 20.1% Step Time Lambda 25504500 510090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07660e+03 1.22714e+04 2.37075e+01 4.85658e+01 -9.10294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51375e+04 -1.53675e+04 -1.26114e+05 3.15206e+04 -9.45935e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 8.27194e+01 2.03154e-04 DD step 25504999 load imb.: force 19.6% Step Time Lambda 25505000 510100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21423e+03 1.23370e+04 2.23266e+01 5.59926e+01 -9.11632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51389e+04 -1.53669e+04 -1.26039e+05 3.08494e+04 -9.51900e+04 Temperature Pressure (bar) Constr. rmsd 2.95090e+02 6.06563e+01 1.84397e-04 DD step 25505499 load imb.: force 17.7% Step Time Lambda 25505500 510110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05442e+03 1.24288e+04 1.80286e+01 5.07545e+01 -9.05208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47318e+04 -1.53644e+04 -1.25065e+05 3.09727e+04 -9.40923e+04 Temperature Pressure (bar) Constr. rmsd 2.96269e+02 -2.02769e+01 1.93140e-04 DD step 25505999 load imb.: force 19.5% Step Time Lambda 25506000 510120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22883e+03 1.22385e+04 4.15227e+01 7.53168e+01 -9.10165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49008e+04 -1.53529e+04 -1.25686e+05 3.15129e+04 -9.41732e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 -2.99768e+01 1.99418e-04 DD step 25506499 load imb.: force 20.9% Step Time Lambda 25506500 510130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92778e+03 1.22901e+04 4.65378e+01 7.99457e+01 -9.05952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43103e+04 -1.51622e+04 -1.24723e+05 3.14638e+04 -9.32596e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 -1.41696e+01 1.93455e-04 DD step 25506999 load imb.: force 21.9% Step Time Lambda 25507000 510140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08123e+03 1.22664e+04 2.06637e+01 7.65417e+01 -9.13414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46557e+04 -1.53487e+04 -1.25901e+05 3.17279e+04 -9.41730e+04 Temperature Pressure (bar) Constr. rmsd 3.03493e+02 -2.07304e+01 1.97376e-04 DD step 25507499 load imb.: force 19.9% Step Time Lambda 25507500 510150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10978e+03 1.22287e+04 1.85263e+01 6.32054e+01 -9.09484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49425e+04 -1.52647e+04 -1.25735e+05 3.10160e+04 -9.47194e+04 Temperature Pressure (bar) Constr. rmsd 2.96683e+02 -2.82881e+01 2.01715e-04 DD step 25507999 load imb.: force 21.9% Step Time Lambda 25508000 510160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09458e+03 1.23228e+04 2.16525e+01 5.53918e+01 -9.14097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47755e+04 -1.52615e+04 -1.25952e+05 3.10688e+04 -9.48835e+04 Temperature Pressure (bar) Constr. rmsd 2.97188e+02 -4.80315e+00 1.91633e-04 DD step 25508499 load imb.: force 22.9% Step Time Lambda 25508500 510170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02751e+03 1.23296e+04 4.24919e+01 5.26143e+01 -9.12267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46599e+04 -1.52560e+04 -1.25690e+05 3.13664e+04 -9.43239e+04 Temperature Pressure (bar) Constr. rmsd 3.00035e+02 -1.59026e+01 1.89105e-04 DD step 25508999 load imb.: force 18.5% Step Time Lambda 25509000 510180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99558e+03 1.22158e+04 3.41920e+01 4.73541e+01 -9.16372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50657e+04 -1.52192e+04 -1.26629e+05 3.12167e+04 -9.54126e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 5.17244e+01 2.04247e-04 DD step 25509499 load imb.: force 22.3% Step Time Lambda 25509500 510190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13757e+03 1.25252e+04 2.46774e+01 6.92487e+01 -9.16678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51545e+04 -1.54001e+04 -1.26466e+05 3.09603e+04 -9.55054e+04 Temperature Pressure (bar) Constr. rmsd 2.96150e+02 -2.78126e+01 1.99350e-04 DD step 25509999 load imb.: force 19.7% Step Time Lambda 25510000 510200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01254e+03 1.25148e+04 2.74648e+01 5.16769e+01 -9.09118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53010e+04 -1.52634e+04 -1.25870e+05 3.12294e+04 -9.46404e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 -3.29603e+01 1.91034e-04 DD step 25510499 load imb.: force 19.4% Step Time Lambda 25510500 510210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07889e+03 1.21409e+04 2.91018e+01 6.74123e+01 -9.04226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45191e+04 -1.51985e+04 -1.24824e+05 3.11088e+04 -9.37151e+04 Temperature Pressure (bar) Constr. rmsd 2.97570e+02 -2.70977e+01 1.94168e-04 DD step 25510999 load imb.: force 16.7% Step Time Lambda 25511000 510220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17915e+03 1.20752e+04 3.31645e+01 7.52562e+01 -9.08575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46282e+04 -1.52165e+04 -1.25339e+05 3.13623e+04 -9.39771e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 -4.46235e+01 1.98853e-04 DD step 25511499 load imb.: force 16.5% Step Time Lambda 25511500 510230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26832e+03 1.24590e+04 2.16719e+01 7.13117e+01 -9.09942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55402e+04 -1.54758e+04 -1.26190e+05 3.14113e+04 -9.47786e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 5.56986e+01 2.10571e-04 DD step 25511999 load imb.: force 19.6% Step Time Lambda 25512000 510240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02695e+03 1.23557e+04 3.62651e+01 5.26207e+01 -9.03804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52428e+04 -1.53165e+04 -1.25468e+05 3.12251e+04 -9.42431e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 6.43774e+01 1.91762e-04 DD step 25512499 load imb.: force 19.0% Step Time Lambda 25512500 510250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99002e+03 1.22486e+04 2.76740e+01 6.05714e+01 -9.08446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46290e+04 -1.50932e+04 -1.25240e+05 3.14663e+04 -9.37736e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 1.10144e+02 1.82808e-04 DD step 25512999 load imb.: force 18.2% Step Time Lambda 25513000 510260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16027e+03 1.22404e+04 2.41030e+01 6.34321e+01 -9.09815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49481e+04 -1.52738e+04 -1.25715e+05 3.12355e+04 -9.44796e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 -6.05960e+00 1.87232e-04 DD step 25513499 load imb.: force 18.7% Step Time Lambda 25513500 510270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16573e+03 1.21010e+04 1.73208e+01 4.22710e+01 -9.13893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47826e+04 -1.51160e+04 -1.25962e+05 3.18556e+04 -9.41059e+04 Temperature Pressure (bar) Constr. rmsd 3.04715e+02 1.74069e+01 2.10173e-04 DD step 25513999 load imb.: force 17.2% Step Time Lambda 25514000 510280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11765e+03 1.21811e+04 3.74076e+01 5.33953e+01 -9.09448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45599e+04 -1.51504e+04 -1.25265e+05 3.15514e+04 -9.37141e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 8.73198e+00 2.01826e-04 DD step 25514499 load imb.: force 18.6% Step Time Lambda 25514500 510290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25960e+03 1.20918e+04 2.68229e+01 4.86587e+01 -9.12103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47665e+04 -1.51485e+04 -1.25698e+05 3.15796e+04 -9.41189e+04 Temperature Pressure (bar) Constr. rmsd 3.02074e+02 1.46083e+02 1.94025e-04 DD step 25514999 load imb.: force 19.3% Step Time Lambda 25515000 510300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84497e+03 1.23226e+04 3.24804e+01 6.15531e+01 -9.08422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44460e+04 -1.52784e+04 -1.25305e+05 3.10692e+04 -9.42358e+04 Temperature Pressure (bar) Constr. rmsd 2.97192e+02 2.19246e+01 1.95491e-04 DD step 25515499 load imb.: force 20.2% Step Time Lambda 25515500 510310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92255e+03 1.21294e+04 3.52830e+01 4.94447e+01 -9.08947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49381e+04 -1.52295e+04 -1.25926e+05 3.11467e+04 -9.47789e+04 Temperature Pressure (bar) Constr. rmsd 2.97933e+02 -3.22562e+01 1.92895e-04 DD step 25515999 load imb.: force 18.1% Step Time Lambda 25516000 510320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12704e+03 1.20517e+04 3.22490e+01 7.47670e+01 -9.19212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49371e+04 -1.52328e+04 -1.26805e+05 3.13119e+04 -9.54935e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 2.20895e+01 1.95939e-04 DD step 25516499 load imb.: force 20.9% Step Time Lambda 25516500 510330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05103e+03 1.22596e+04 3.15002e+01 1.02790e+02 -9.06196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50112e+04 -1.53607e+04 -1.25547e+05 3.13975e+04 -9.41490e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 9.35741e+00 1.91154e-04 DD step 25516999 load imb.: force 20.8% Step Time Lambda 25517000 510340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07695e+03 1.22847e+04 2.54651e+01 7.16595e+01 -9.14394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49008e+04 -1.53455e+04 -1.26227e+05 3.16056e+04 -9.46213e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 -9.81474e+01 1.93895e-04 DD step 25517499 load imb.: force 19.7% Step Time Lambda 25517500 510350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94331e+03 1.23171e+04 2.48286e+01 5.00403e+01 -9.12630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48243e+04 -1.52085e+04 -1.25961e+05 3.11024e+04 -9.48583e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 -1.07240e+02 1.98338e-04 DD step 25517999 load imb.: force 21.4% Step Time Lambda 25518000 510360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09309e+03 1.22176e+04 1.41955e+01 3.89258e+01 -9.16265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43638e+04 -1.51222e+04 -1.25749e+05 3.16776e+04 -9.40711e+04 Temperature Pressure (bar) Constr. rmsd 3.03012e+02 -4.01238e+01 1.98328e-04 DD step 25518499 load imb.: force 19.6% Step Time Lambda 25518500 510370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20889e+03 1.22785e+04 3.56551e+01 3.74262e+01 -9.14908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44355e+04 -1.51065e+04 -1.25472e+05 3.11835e+04 -9.42888e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 4.20149e+01 1.85964e-04 DD step 25518999 load imb.: force 20.1% Step Time Lambda 25519000 510380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17724e+03 1.22508e+04 2.84218e+01 6.07985e+01 -9.10346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55777e+04 -1.53509e+04 -1.26446e+05 3.13908e+04 -9.50551e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 -1.34659e+01 1.92970e-04 DD step 25519499 load imb.: force 20.9% Step Time Lambda 25519500 510390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00043e+03 1.25318e+04 1.69284e+01 5.59799e+01 -9.12059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46910e+04 -1.51798e+04 -1.25472e+05 3.15410e+04 -9.39305e+04 Temperature Pressure (bar) Constr. rmsd 3.01705e+02 -1.06893e+01 1.93795e-04 DD step 25519999 load imb.: force 19.3% Step Time Lambda 25520000 510400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05742e+03 1.21338e+04 4.57827e+01 4.87977e+01 -9.09375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45831e+04 -1.51305e+04 -1.25365e+05 3.12166e+04 -9.41487e+04 Temperature Pressure (bar) Constr. rmsd 2.98602e+02 5.26608e+01 1.97221e-04 DD step 25520499 load imb.: force 19.4% Step Time Lambda 25520500 510410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94107e+03 1.23143e+04 3.70650e+01 5.66065e+01 -9.12926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47094e+04 -1.50937e+04 -1.25747e+05 3.08696e+04 -9.48770e+04 Temperature Pressure (bar) Constr. rmsd 2.95283e+02 -4.09327e+01 1.98782e-04 DD step 25520999 load imb.: force 19.7% Step Time Lambda 25521000 510420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06268e+03 1.22811e+04 2.38783e+01 6.32610e+01 -9.11951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41574e+04 -1.51406e+04 -1.25062e+05 3.13240e+04 -9.37381e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 -8.60959e+01 2.00600e-04 DD step 25521499 load imb.: force 20.0% Step Time Lambda 25521500 510430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05968e+03 1.21413e+04 2.74067e+01 5.31801e+01 -9.08376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48355e+04 -1.52096e+04 -1.25601e+05 3.13417e+04 -9.42595e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 4.87140e+01 1.94111e-04 DD step 25521999 load imb.: force 19.2% Step Time Lambda 25522000 510440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15402e+03 1.23585e+04 2.02933e+01 6.15135e+01 -9.14060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40661e+04 -1.51660e+04 -1.25044e+05 3.14213e+04 -9.36224e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 2.96669e+01 1.94996e-04 DD step 25522499 load imb.: force 19.2% Step Time Lambda 25522500 510450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93243e+03 1.21534e+04 3.68612e+01 5.40514e+01 -9.15850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50033e+04 -1.51490e+04 -1.26560e+05 3.15537e+04 -9.50068e+04 Temperature Pressure (bar) Constr. rmsd 3.01827e+02 -6.28205e+01 1.87415e-04 DD step 25522999 load imb.: force 20.8% Step Time Lambda 25523000 510460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91700e+03 1.22673e+04 4.30743e+01 7.56524e+01 -9.07636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50613e+04 -1.53199e+04 -1.25842e+05 3.13171e+04 -9.45246e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 3.93605e+01 1.89749e-04 DD step 25523499 load imb.: force 21.9% Step Time Lambda 25523500 510470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99460e+03 1.24980e+04 2.90296e+01 6.95855e+01 -9.14745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53052e+04 -1.53496e+04 -1.26538e+05 3.16418e+04 -9.48963e+04 Temperature Pressure (bar) Constr. rmsd 3.02669e+02 5.67953e+01 1.84434e-04 DD step 25523999 load imb.: force 17.5% Step Time Lambda 25524000 510480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09188e+03 1.20547e+04 1.35770e+01 4.48093e+01 -9.14484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45977e+04 -1.51249e+04 -1.25966e+05 3.14054e+04 -9.45607e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 3.04094e+01 1.96522e-04 DD step 25524499 load imb.: force 21.9% Step Time Lambda 25524500 510490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06987e+03 1.22024e+04 2.34865e+01 3.97564e+01 -9.08777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48384e+04 -1.52922e+04 -1.25673e+05 3.10072e+04 -9.46655e+04 Temperature Pressure (bar) Constr. rmsd 2.96599e+02 4.63396e+01 1.89536e-04 DD step 25524999 load imb.: force 21.1% Step Time Lambda 25525000 510500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03608e+03 1.23336e+04 3.79064e+01 5.33318e+01 -9.11261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48354e+04 -1.52407e+04 -1.25741e+05 3.12330e+04 -9.45083e+04 Temperature Pressure (bar) Constr. rmsd 2.98759e+02 -5.71305e+01 1.89471e-04 DD step 25525499 load imb.: force 17.9% Step Time Lambda 25525500 510510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92331e+03 1.23022e+04 2.48462e+01 7.80797e+01 -9.15319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49096e+04 -1.52725e+04 -1.26386e+05 3.13384e+04 -9.50472e+04 Temperature Pressure (bar) Constr. rmsd 2.99767e+02 -3.35350e+01 1.90644e-04 DD step 25525999 load imb.: force 22.5% Step Time Lambda 25526000 510520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10766e+03 1.23189e+04 2.49504e+01 3.97465e+01 -9.09262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48178e+04 -1.51617e+04 -1.25415e+05 3.13450e+04 -9.40696e+04 Temperature Pressure (bar) Constr. rmsd 2.99830e+02 3.20096e+01 1.96346e-04 DD step 25526499 load imb.: force 17.0% Step Time Lambda 25526500 510530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14539e+03 1.22068e+04 2.49548e+01 5.19908e+01 -9.12573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51750e+04 -1.53595e+04 -1.26363e+05 3.18540e+04 -9.45087e+04 Temperature Pressure (bar) Constr. rmsd 3.04699e+02 7.70926e+01 2.04626e-04 DD step 25526999 load imb.: force 22.5% Step Time Lambda 25527000 510540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03130e+03 1.23966e+04 2.32026e+01 5.00083e+01 -9.12014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50497e+04 -1.52045e+04 -1.25955e+05 3.11786e+04 -9.47760e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 -1.05067e+02 1.90357e-04 DD step 25527499 load imb.: force 18.6% Step Time Lambda 25527500 510550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99464e+03 1.21972e+04 2.45901e+01 4.94852e+01 -9.18598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43558e+04 -1.52491e+04 -1.26199e+05 3.09751e+04 -9.52237e+04 Temperature Pressure (bar) Constr. rmsd 2.96292e+02 -4.85672e+01 2.02267e-04 DD step 25527999 load imb.: force 19.6% Step Time Lambda 25528000 510560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03263e+03 1.24189e+04 3.73827e+01 7.46663e+01 -9.07554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47665e+04 -1.52344e+04 -1.25193e+05 3.11818e+04 -9.40109e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 -1.70167e+01 1.89739e-04 DD step 25528499 load imb.: force 21.5% Step Time Lambda 25528500 510570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08077e+03 1.22044e+04 2.04026e+01 6.56544e+01 -9.13449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45667e+04 -1.51632e+04 -1.25704e+05 3.12161e+04 -9.44875e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 1.48999e+01 1.93918e-04 DD step 25528999 load imb.: force 23.6% Step Time Lambda 25529000 510580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14134e+03 1.22693e+04 2.25889e+01 6.14128e+01 -9.13217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45384e+04 -1.52230e+04 -1.25588e+05 3.13330e+04 -9.42554e+04 Temperature Pressure (bar) Constr. rmsd 2.99715e+02 -1.05019e+01 1.88459e-04 DD step 25529499 load imb.: force 20.6% Step Time Lambda 25529500 510590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16654e+03 1.22870e+04 1.71005e+01 5.79725e+01 -9.11307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53222e+04 -1.52977e+04 -1.26222e+05 3.14704e+04 -9.47517e+04 Temperature Pressure (bar) Constr. rmsd 3.01029e+02 3.79135e+01 1.91377e-04 DD step 25529999 load imb.: force 17.9% Step Time Lambda 25530000 510600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08703e+03 1.23336e+04 1.93785e+01 6.92107e+01 -9.18686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48887e+04 -1.53212e+04 -1.26569e+05 3.13139e+04 -9.52555e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 7.81972e+00 1.95105e-04 DD step 25530499 load imb.: force 20.4% Step Time Lambda 25530500 510610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03708e+03 1.22824e+04 3.82370e+01 6.04946e+01 -9.09067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55952e+04 -1.52500e+04 -1.26334e+05 3.14054e+04 -9.49282e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 2.19773e+01 1.90689e-04 DD step 25530999 load imb.: force 21.4% Step Time Lambda 25531000 510620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07864e+03 1.22283e+04 3.04520e+01 4.60219e+01 -9.10934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48757e+04 -1.52808e+04 -1.25867e+05 3.18027e+04 -9.40639e+04 Temperature Pressure (bar) Constr. rmsd 3.04208e+02 -1.22412e+01 2.02829e-04 DD step 25531499 load imb.: force 17.7% Step Time Lambda 25531500 510630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11794e+03 1.20990e+04 1.48063e+01 5.96737e+01 -9.16320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40314e+04 -1.51901e+04 -1.25562e+05 3.14376e+04 -9.41243e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 -1.14414e+02 1.95052e-04 DD step 25531999 load imb.: force 19.4% Step Time Lambda 25532000 510640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97733e+03 1.22369e+04 2.61193e+01 9.52897e+01 -9.10290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43644e+04 -1.52537e+04 -1.25311e+05 3.10781e+04 -9.42333e+04 Temperature Pressure (bar) Constr. rmsd 2.97277e+02 7.10448e+01 1.85881e-04 DD step 25532499 load imb.: force 22.0% Step Time Lambda 25532500 510650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01144e+03 1.21238e+04 3.56397e+01 3.93470e+01 -9.13770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44235e+04 -1.52003e+04 -1.25791e+05 3.15398e+04 -9.42508e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 2.53627e+00 2.00562e-04 DD step 25532999 load imb.: force 19.1% Step Time Lambda 25533000 510660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95192e+03 1.21618e+04 3.03540e+01 5.63808e+01 -9.11796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46326e+04 -1.51646e+04 -1.25776e+05 3.09123e+04 -9.48640e+04 Temperature Pressure (bar) Constr. rmsd 2.95691e+02 -4.02593e+01 1.84354e-04 DD step 25533499 load imb.: force 22.0% Step Time Lambda 25533500 510670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00738e+03 1.21669e+04 2.00575e+01 4.19706e+01 -9.14036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45485e+04 -1.52723e+04 -1.25988e+05 3.15457e+04 -9.44424e+04 Temperature Pressure (bar) Constr. rmsd 3.01750e+02 -1.48656e+01 1.95067e-04 DD step 25533999 load imb.: force 24.7% Step Time Lambda 25534000 510680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24523e+03 1.22660e+04 3.97398e+01 6.93756e+01 -9.11204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46100e+04 -1.51061e+04 -1.25216e+05 3.11211e+04 -9.40950e+04 Temperature Pressure (bar) Constr. rmsd 2.97688e+02 -4.02339e+01 1.98811e-04 DD step 25534499 load imb.: force 17.9% Step Time Lambda 25534500 510690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04570e+03 1.24764e+04 3.68118e+01 5.20776e+01 -9.11962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50977e+04 -1.52946e+04 -1.25977e+05 3.18265e+04 -9.41510e+04 Temperature Pressure (bar) Constr. rmsd 3.04436e+02 4.23174e+01 1.97623e-04 DD step 25534999 load imb.: force 22.6% Step Time Lambda 25535000 510700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08049e+03 1.21276e+04 3.72203e+01 5.08450e+01 -9.07624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50656e+04 -1.52911e+04 -1.25823e+05 3.14560e+04 -9.43670e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 -5.09742e+01 2.05724e-04 DD step 25535499 load imb.: force 21.9% Step Time Lambda 25535500 510710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96630e+03 1.23484e+04 3.80484e+01 5.07260e+01 -9.11063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46738e+04 -1.53074e+04 -1.25684e+05 3.12598e+04 -9.44241e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 -2.65971e+01 2.13319e-04 DD step 25535999 load imb.: force 19.5% Step Time Lambda 25536000 510720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13051e+03 1.21694e+04 2.56515e+01 6.67312e+01 -9.15585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48642e+04 -1.52813e+04 -1.26312e+05 3.23509e+04 -9.39609e+04 Temperature Pressure (bar) Constr. rmsd 3.09452e+02 1.62740e+01 2.02174e-04 DD step 25536499 load imb.: force 18.6% Step Time Lambda 25536500 510730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12809e+03 1.22119e+04 2.35997e+01 9.97339e+01 -9.11349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50270e+04 -1.52968e+04 -1.25995e+05 3.16500e+04 -9.43453e+04 Temperature Pressure (bar) Constr. rmsd 3.02748e+02 1.49373e+01 1.88200e-04 DD step 25536999 load imb.: force 19.7% Step Time Lambda 25537000 510740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07237e+03 1.23985e+04 2.71570e+01 5.24285e+01 -9.07412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51275e+04 -1.53518e+04 -1.25670e+05 3.20546e+04 -9.36155e+04 Temperature Pressure (bar) Constr. rmsd 3.06618e+02 -4.94363e+01 2.09623e-04 DD step 25537499 load imb.: force 18.5% Step Time Lambda 25537500 510750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04799e+03 1.20588e+04 3.10658e+01 5.66365e+01 -9.09006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46351e+04 -1.52533e+04 -1.25594e+05 3.09847e+04 -9.46098e+04 Temperature Pressure (bar) Constr. rmsd 2.96384e+02 4.39138e+01 1.88054e-04 DD step 25537999 load imb.: force 20.0% Step Time Lambda 25538000 510760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12039e+03 1.23048e+04 2.64781e+01 6.84374e+01 -9.10324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49291e+04 -1.53566e+04 -1.25798e+05 3.12130e+04 -9.45851e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 1.55247e+01 1.95965e-04 DD step 25538499 load imb.: force 20.1% Step Time Lambda 25538500 510770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94456e+03 1.21822e+04 3.80149e+01 5.34461e+01 -9.10510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51513e+04 -1.52202e+04 -1.26204e+05 3.09663e+04 -9.52379e+04 Temperature Pressure (bar) Constr. rmsd 2.96208e+02 4.50319e+01 1.88291e-04 DD step 25538999 load imb.: force 20.9% Step Time Lambda 25539000 510780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11039e+03 1.19834e+04 2.60000e+01 4.96239e+01 -9.13918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41845e+04 -1.51701e+04 -1.25577e+05 3.16929e+04 -9.38841e+04 Temperature Pressure (bar) Constr. rmsd 3.03158e+02 -9.04250e+01 1.94293e-04 DD step 25539499 load imb.: force 18.4% Step Time Lambda 25539500 510790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92922e+03 1.21028e+04 3.11236e+01 3.08110e+01 -9.05119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44353e+04 -1.53119e+04 -1.25165e+05 3.13247e+04 -9.38404e+04 Temperature Pressure (bar) Constr. rmsd 2.99636e+02 -3.69690e+01 1.98634e-04 DD step 25539999 load imb.: force 18.6% Step Time Lambda 25540000 510800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04846e+03 1.23994e+04 3.26105e+01 5.92335e+01 -9.09358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55512e+04 -1.54093e+04 -1.26357e+05 3.10359e+04 -9.53208e+04 Temperature Pressure (bar) Constr. rmsd 2.96874e+02 -1.77804e+01 2.08413e-04 DD step 25540499 load imb.: force 20.7% Step Time Lambda 25540500 510810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13383e+03 1.23372e+04 2.61675e+01 8.59197e+01 -9.12488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49522e+04 -1.53281e+04 -1.25946e+05 3.14120e+04 -9.45339e+04 Temperature Pressure (bar) Constr. rmsd 3.00471e+02 7.08704e+01 1.88765e-04 DD step 25540999 load imb.: force 18.4% Step Time Lambda 25541000 510820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16129e+03 1.21426e+04 3.20817e+01 8.29772e+01 -9.15415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47878e+04 -1.53240e+04 -1.26234e+05 3.16585e+04 -9.45758e+04 Temperature Pressure (bar) Constr. rmsd 3.02829e+02 7.74685e+01 1.94974e-04 DD step 25541499 load imb.: force 17.6% Step Time Lambda 25541500 510830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17024e+03 1.20851e+04 4.05198e+01 6.13637e+01 -9.10716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46294e+04 -1.52082e+04 -1.25552e+05 3.13813e+04 -9.41706e+04 Temperature Pressure (bar) Constr. rmsd 3.00178e+02 1.28110e+01 2.04660e-04 DD step 25541999 load imb.: force 18.4% Step Time Lambda 25542000 510840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04937e+03 1.21129e+04 4.30996e+01 6.06864e+01 -9.12653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45474e+04 -1.52247e+04 -1.25771e+05 3.15086e+04 -9.42628e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 -5.49032e+01 2.01952e-04 DD step 25542499 load imb.: force 19.4% Step Time Lambda 25542500 510850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07500e+03 1.20966e+04 4.77462e+01 5.44280e+01 -9.11991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37250e+04 -1.51010e+04 -1.24751e+05 3.14156e+04 -9.33357e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 -1.21043e+02 1.93267e-04 DD step 25542999 load imb.: force 22.6% Step Time Lambda 25543000 510860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92988e+03 1.21887e+04 2.99578e+01 5.76094e+01 -9.07664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46787e+04 -1.50739e+04 -1.25313e+05 3.18629e+04 -9.34499e+04 Temperature Pressure (bar) Constr. rmsd 3.04784e+02 4.96520e+01 2.01258e-04 DD step 25543499 load imb.: force 21.7% Step Time Lambda 25543500 510870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03296e+03 1.21898e+04 2.04585e+01 5.60107e+01 -9.08263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47291e+04 -1.53579e+04 -1.25614e+05 3.18497e+04 -9.37643e+04 Temperature Pressure (bar) Constr. rmsd 3.04658e+02 2.06604e+01 2.04130e-04 DD step 25543999 load imb.: force 23.6% Step Time Lambda 25544000 510880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24821e+03 1.23079e+04 2.90111e+01 8.63160e+01 -9.03116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53042e+04 -1.52161e+04 -1.25160e+05 3.13047e+04 -9.38558e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 -2.28763e+01 1.89266e-04 DD step 25544499 load imb.: force 22.8% Step Time Lambda 25544500 510890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11239e+03 1.21001e+04 3.44923e+01 5.66821e+01 -9.14007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49764e+04 -1.51999e+04 -1.26273e+05 3.14633e+04 -9.48100e+04 Temperature Pressure (bar) Constr. rmsd 3.00962e+02 8.03978e+01 2.00921e-04 DD step 25544999 load imb.: force 18.9% Step Time Lambda 25545000 510900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01595e+03 1.20291e+04 4.17673e+01 7.33701e+01 -9.09690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44424e+04 -1.51795e+04 -1.25431e+05 3.11244e+04 -9.43062e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 3.85637e+01 1.86273e-04 DD step 25545499 load imb.: force 19.0% Step Time Lambda 25545500 510910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18483e+03 1.22276e+04 2.40386e+01 8.61852e+01 -9.06394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44660e+04 -1.52394e+04 -1.24822e+05 3.12554e+04 -9.35667e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 -1.09134e+01 1.94071e-04 DD step 25545999 load imb.: force 23.3% Step Time Lambda 25546000 510920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08890e+03 1.19605e+04 3.14293e+01 7.90618e+01 -9.11460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46915e+04 -1.52024e+04 -1.25880e+05 3.13713e+04 -9.45087e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 -5.29188e+01 1.90160e-04 DD step 25546499 load imb.: force 20.0% Step Time Lambda 25546500 510930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16992e+03 1.20981e+04 2.39366e+01 9.21649e+01 -9.16462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41584e+04 -1.51758e+04 -1.25596e+05 3.14690e+04 -9.41272e+04 Temperature Pressure (bar) Constr. rmsd 3.01016e+02 2.40080e+01 1.91596e-04 DD step 25546999 load imb.: force 19.0% Step Time Lambda 25547000 510940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09702e+03 1.22184e+04 2.87101e+01 8.03324e+01 -9.07068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46282e+04 -1.52257e+04 -1.25136e+05 3.17805e+04 -9.33556e+04 Temperature Pressure (bar) Constr. rmsd 3.03996e+02 8.00444e+01 1.95647e-04 DD step 25547499 load imb.: force 20.1% Step Time Lambda 25547500 510950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03900e+03 1.22585e+04 2.64674e+01 5.38323e+01 -9.11330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45787e+04 -1.52372e+04 -1.25571e+05 3.09614e+04 -9.46098e+04 Temperature Pressure (bar) Constr. rmsd 2.96161e+02 -2.33665e+01 2.06134e-04 DD step 25547999 load imb.: force 19.2% Step Time Lambda 25548000 510960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25564e+03 1.20285e+04 5.25001e+01 7.71412e+01 -9.17422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40508e+04 -1.50847e+04 -1.25464e+05 3.14632e+04 -9.40007e+04 Temperature Pressure (bar) Constr. rmsd 3.00960e+02 -7.72107e+01 1.90561e-04 DD step 25548499 load imb.: force 17.9% Step Time Lambda 25548500 510970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09482e+03 1.22609e+04 2.77370e+01 7.08351e+01 -9.09798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42638e+04 -1.49890e+04 -1.24778e+05 3.11167e+04 -9.36615e+04 Temperature Pressure (bar) Constr. rmsd 2.97647e+02 1.91541e+01 1.92545e-04 DD step 25548999 load imb.: force 21.6% Step Time Lambda 25549000 510980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04006e+03 1.23792e+04 2.26453e+01 8.01152e+01 -9.10216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55697e+04 -1.53529e+04 -1.26422e+05 3.12951e+04 -9.51271e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 4.83748e+00 2.03141e-04 DD step 25549499 load imb.: force 21.8% Step Time Lambda 25549500 510990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06688e+03 1.24429e+04 2.67183e+01 6.68325e+01 -9.15577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55314e+04 -1.54227e+04 -1.26908e+05 3.19016e+04 -9.50068e+04 Temperature Pressure (bar) Constr. rmsd 3.05154e+02 5.57845e+01 1.98460e-04 DD step 25549999 load imb.: force 20.6% Step Time Lambda 25550000 511000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97482e+03 1.22076e+04 4.00140e+01 6.53079e+01 -9.03658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51171e+04 -1.53466e+04 -1.25542e+05 3.16741e+04 -9.38676e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 1.57954e+02 1.94590e-04 DD step 25550499 load imb.: force 19.4% Step Time Lambda 25550500 511010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03925e+03 1.22005e+04 2.34240e+01 4.37345e+01 -9.09000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49607e+04 -1.52441e+04 -1.25798e+05 3.15278e+04 -9.42700e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 1.11871e+02 2.03328e-04 DD step 25550999 load imb.: force 21.3% Step Time Lambda 25551000 511020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12690e+03 1.22068e+04 2.56974e+01 6.93750e+01 -9.10775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44655e+04 -1.54357e+04 -1.25550e+05 3.14799e+04 -9.40700e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 -6.60129e+01 1.89029e-04 DD step 25551499 load imb.: force 19.3% Step Time Lambda 25551500 511030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23218e+03 1.22747e+04 3.11050e+01 5.86823e+01 -9.11540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50633e+04 -1.53058e+04 -1.25927e+05 3.10960e+04 -9.48306e+04 Temperature Pressure (bar) Constr. rmsd 2.97448e+02 1.93435e+01 1.94010e-04 DD step 25551999 load imb.: force 17.7% Step Time Lambda 25552000 511040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21731e+03 1.22073e+04 4.10095e+01 6.98105e+01 -9.10249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49813e+04 -1.54041e+04 -1.25875e+05 3.07441e+04 -9.51308e+04 Temperature Pressure (bar) Constr. rmsd 2.94082e+02 -1.59891e+01 1.85988e-04 DD step 25552499 load imb.: force 23.1% Step Time Lambda 25552500 511050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18462e+03 1.24248e+04 4.76750e+01 5.56673e+01 -9.10562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53779e+04 -1.53416e+04 -1.26063e+05 3.15629e+04 -9.45000e+04 Temperature Pressure (bar) Constr. rmsd 3.01914e+02 -2.94641e+01 2.05129e-04 DD step 25552999 load imb.: force 19.6% Step Time Lambda 25553000 511060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28895e+03 1.22874e+04 2.89113e+01 7.89856e+01 -9.09749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44437e+04 -1.52904e+04 -1.25025e+05 3.13229e+04 -9.37019e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 2.17789e+01 1.92292e-04 DD step 25553499 load imb.: force 18.9% Step Time Lambda 25553500 511070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99871e+03 1.23265e+04 3.77416e+01 6.12071e+01 -9.08406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48147e+04 -1.51108e+04 -1.25342e+05 3.13515e+04 -9.39905e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 6.24056e+01 1.96067e-04 DD step 25553999 load imb.: force 23.1% Step Time Lambda 25554000 511080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19333e+03 1.23245e+04 2.30690e+01 5.81174e+01 -9.05528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46934e+04 -1.53926e+04 -1.25040e+05 3.18441e+04 -9.31956e+04 Temperature Pressure (bar) Constr. rmsd 3.04604e+02 8.48326e+01 2.04739e-04 DD step 25554499 load imb.: force 20.5% Step Time Lambda 25554500 511090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93811e+03 1.21294e+04 2.21416e+01 5.36154e+01 -9.14274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43484e+04 -1.51522e+04 -1.25785e+05 3.15288e+04 -9.42559e+04 Temperature Pressure (bar) Constr. rmsd 3.01589e+02 1.69097e+01 1.93859e-04 DD step 25554999 load imb.: force 24.2% Step Time Lambda 25555000 511100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91170e+03 1.22820e+04 2.52115e+01 5.43443e+01 -9.07186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52445e+04 -1.52326e+04 -1.25922e+05 3.15527e+04 -9.43696e+04 Temperature Pressure (bar) Constr. rmsd 3.01817e+02 6.03640e+01 2.04947e-04 DD step 25555499 load imb.: force 20.6% Step Time Lambda 25555500 511110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91127e+03 1.25223e+04 4.15680e+01 7.25022e+01 -9.12040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48206e+04 -1.52036e+04 -1.25681e+05 3.12842e+04 -9.43965e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 7.31088e+01 1.96244e-04 DD step 25555999 load imb.: force 21.0% Step Time Lambda 25556000 511120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00928e+03 1.23816e+04 3.37478e+01 5.24390e+01 -9.10495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49003e+04 -1.52540e+04 -1.25727e+05 3.12919e+04 -9.44349e+04 Temperature Pressure (bar) Constr. rmsd 2.99322e+02 1.46258e+02 2.05199e-04 DD step 25556499 load imb.: force 17.6% Step Time Lambda 25556500 511130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84716e+03 1.19096e+04 4.42608e+01 6.04790e+01 -9.17077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38369e+04 -1.48652e+04 -1.25548e+05 3.21631e+04 -9.33853e+04 Temperature Pressure (bar) Constr. rmsd 3.07655e+02 -8.60024e+00 2.04901e-04 DD step 25556999 load imb.: force 20.9% Step Time Lambda 25557000 511140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94046e+03 1.23211e+04 3.99607e+01 7.17407e+01 -9.02981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53684e+04 -1.53528e+04 -1.25646e+05 3.15931e+04 -9.40529e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 -5.66368e+01 1.96549e-04 DD step 25557499 load imb.: force 18.8% Step Time Lambda 25557500 511150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91379e+03 1.23283e+04 3.30670e+01 6.14334e+01 -9.13490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44674e+04 -1.52729e+04 -1.25753e+05 3.14699e+04 -9.42829e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 -4.31387e+01 1.95070e-04 DD step 25557999 load imb.: force 22.6% Step Time Lambda 25558000 511160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18257e+03 1.22121e+04 2.70337e+01 6.64414e+01 -9.10599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44646e+04 -1.52597e+04 -1.25296e+05 3.14890e+04 -9.38070e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 -1.51888e+01 1.88238e-04 DD step 25558499 load imb.: force 20.2% Step Time Lambda 25558500 511170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97001e+03 1.23055e+04 2.80348e+01 6.69183e+01 -9.10030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48429e+04 -1.51222e+04 -1.25598e+05 3.12211e+04 -9.43766e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 -2.00514e+01 1.95322e-04 DD step 25558999 load imb.: force 21.6% Step Time Lambda 25559000 511180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96394e+03 1.20912e+04 3.12133e+01 7.04750e+01 -9.12281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43918e+04 -1.50615e+04 -1.25525e+05 3.16861e+04 -9.38385e+04 Temperature Pressure (bar) Constr. rmsd 3.03093e+02 2.79082e+01 1.95380e-04 DD step 25559499 load imb.: force 16.9% Step Time Lambda 25559500 511190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24976e+03 1.22006e+04 3.70820e+01 5.99120e+01 -9.12797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49241e+04 -1.53337e+04 -1.25990e+05 3.11903e+04 -9.47998e+04 Temperature Pressure (bar) Constr. rmsd 2.98350e+02 4.96800e+01 1.98144e-04 DD step 25559999 load imb.: force 22.1% Step Time Lambda 25560000 511200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25671e+03 1.21899e+04 2.69486e+01 5.42273e+01 -9.00410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51309e+04 -1.52385e+04 -1.24883e+05 3.16364e+04 -9.32462e+04 Temperature Pressure (bar) Constr. rmsd 3.02618e+02 1.29105e+02 2.10546e-04 DD step 25560499 load imb.: force 21.6% Step Time Lambda 25560500 511210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14171e+03 1.24093e+04 3.12474e+01 5.19922e+01 -9.16783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44806e+04 -1.53056e+04 -1.25830e+05 3.11382e+04 -9.46921e+04 Temperature Pressure (bar) Constr. rmsd 2.97852e+02 -9.62490e+01 1.94001e-04 DD step 25560999 load imb.: force 21.3% Step Time Lambda 25561000 511220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24621e+03 1.23007e+04 4.10071e+01 6.76684e+01 -9.11836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43163e+04 -1.52936e+04 -1.25138e+05 3.12004e+04 -9.39375e+04 Temperature Pressure (bar) Constr. rmsd 2.98447e+02 -9.20781e+01 1.92486e-04 DD step 25561499 load imb.: force 19.4% Step Time Lambda 25561500 511230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10985e+03 1.23992e+04 3.59491e+01 6.69574e+01 -9.08707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48092e+04 -1.54008e+04 -1.25469e+05 3.10543e+04 -9.44144e+04 Temperature Pressure (bar) Constr. rmsd 2.97050e+02 8.57633e+00 2.13357e-04 DD step 25561999 load imb.: force 21.6% Step Time Lambda 25562000 511240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17123e+03 1.22277e+04 4.44003e+01 5.92618e+01 -9.12924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49375e+04 -1.52910e+04 -1.26018e+05 3.08615e+04 -9.51568e+04 Temperature Pressure (bar) Constr. rmsd 2.95205e+02 5.30994e+00 1.87051e-04 DD step 25562499 load imb.: force 21.1% Step Time Lambda 25562500 511250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33827e+03 1.22668e+04 2.91796e+01 5.96166e+01 -9.13049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47465e+04 -1.53541e+04 -1.25712e+05 3.16454e+04 -9.40662e+04 Temperature Pressure (bar) Constr. rmsd 3.02703e+02 1.67346e+01 1.92089e-04 DD step 25562999 load imb.: force 17.1% Step Time Lambda 25563000 511260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04885e+03 1.23511e+04 3.21171e+01 5.21061e+01 -9.09015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.52364e+04 -1.25278e+05 3.13750e+04 -9.39032e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 -2.96201e+01 2.05643e-04 DD step 25563499 load imb.: force 19.7% Step Time Lambda 25563500 511270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18400e+03 1.22699e+04 3.71459e+01 7.86770e+01 -9.09598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46875e+04 -1.53272e+04 -1.25405e+05 3.11956e+04 -9.42093e+04 Temperature Pressure (bar) Constr. rmsd 2.98401e+02 -1.23579e+01 1.96376e-04 DD step 25563999 load imb.: force 24.7% Step Time Lambda 25564000 511280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10100e+03 1.23495e+04 2.05059e+01 5.76189e+01 -9.11787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50537e+04 -1.53630e+04 -1.26067e+05 3.15769e+04 -9.44899e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 1.79643e+01 1.97129e-04 DD step 25564499 load imb.: force 20.3% Step Time Lambda 25564500 511290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06074e+03 1.22410e+04 3.54991e+01 7.47988e+01 -9.06138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48139e+04 -1.53042e+04 -1.25320e+05 3.11821e+04 -9.41378e+04 Temperature Pressure (bar) Constr. rmsd 2.98272e+02 -1.03175e+02 1.99779e-04 DD step 25564999 load imb.: force 20.3% Step Time Lambda 25565000 511300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14016e+03 1.22610e+04 3.98158e+01 3.67198e+01 -9.06272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48794e+04 -1.53618e+04 -1.25391e+05 3.08782e+04 -9.45124e+04 Temperature Pressure (bar) Constr. rmsd 2.95365e+02 1.64067e+00 1.86303e-04 DD step 25565499 load imb.: force 26.0% Step Time Lambda 25565500 511310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88262e+03 1.22378e+04 3.52131e+01 7.21662e+01 -9.11391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43444e+04 -1.51200e+04 -1.25376e+05 3.14203e+04 -9.39554e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 2.17042e+01 1.97437e-04 DD step 25565999 load imb.: force 19.0% Step Time Lambda 25566000 511320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26189e+03 1.23682e+04 3.32589e+01 7.01753e+01 -9.05090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45788e+04 -1.52391e+04 -1.24593e+05 3.17327e+04 -9.28608e+04 Temperature Pressure (bar) Constr. rmsd 3.03538e+02 6.54011e+01 1.99957e-04 DD step 25566499 load imb.: force 21.0% Step Time Lambda 25566500 511330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06554e+03 1.24275e+04 5.30358e+01 8.15961e+01 -9.13349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50887e+04 -1.54346e+04 -1.26230e+05 3.13662e+04 -9.48643e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 -2.15298e+01 1.99712e-04 DD step 25566999 load imb.: force 23.0% Step Time Lambda 25567000 511340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19803e+03 1.22257e+04 3.06779e+01 5.42680e+01 -9.11150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47715e+04 -1.53193e+04 -1.25697e+05 3.11274e+04 -9.45696e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 -3.11983e+01 1.98755e-04 DD step 25567499 load imb.: force 17.7% Step Time Lambda 25567500 511350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22890e+03 1.21598e+04 2.94094e+01 6.79733e+01 -9.11625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39271e+04 -1.51688e+04 -1.24772e+05 3.15961e+04 -9.31761e+04 Temperature Pressure (bar) Constr. rmsd 3.02232e+02 6.62858e+01 1.99825e-04 DD step 25567999 load imb.: force 20.4% Step Time Lambda 25568000 511360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03631e+03 1.25361e+04 4.47217e+01 5.87201e+01 -9.16125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43405e+04 -1.53113e+04 -1.25588e+05 3.12894e+04 -9.42991e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 -1.14520e+02 1.86394e-04 DD step 25568499 load imb.: force 18.5% Step Time Lambda 25568500 511370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15281e+03 1.23610e+04 1.74772e+01 8.56219e+01 -9.11373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50711e+04 -1.53601e+04 -1.25951e+05 3.11863e+04 -9.47652e+04 Temperature Pressure (bar) Constr. rmsd 2.98312e+02 -2.51682e+01 1.99600e-04 DD step 25568999 load imb.: force 18.1% Step Time Lambda 25569000 511380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86392e+03 1.21893e+04 2.71013e+01 4.27179e+01 -9.12298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53045e+04 -1.51765e+04 -1.26588e+05 3.13574e+04 -9.52304e+04 Temperature Pressure (bar) Constr. rmsd 2.99949e+02 7.50516e+01 1.90843e-04 DD step 25569499 load imb.: force 18.7% Step Time Lambda 25569500 511390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07068e+03 1.22894e+04 2.38137e+01 8.12678e+01 -9.06995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49100e+04 -1.52567e+04 -1.25401e+05 3.12508e+04 -9.41502e+04 Temperature Pressure (bar) Constr. rmsd 2.98929e+02 -3.69292e+01 1.96989e-04 DD step 25569999 load imb.: force 19.5% Step Time Lambda 25570000 511400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92686e+03 1.24676e+04 4.66641e+01 6.32245e+01 -9.04446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56824e+04 -1.53714e+04 -1.25994e+05 3.14071e+04 -9.45870e+04 Temperature Pressure (bar) Constr. rmsd 3.00424e+02 1.45341e+01 1.85698e-04 DD step 25570499 load imb.: force 19.6% Step Time Lambda 25570500 511410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03814e+03 1.20853e+04 4.69152e+01 6.26372e+01 -9.09839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48246e+04 -1.51666e+04 -1.25742e+05 3.14370e+04 -9.43051e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 4.72699e+01 1.99486e-04 DD step 25570999 load imb.: force 21.6% Step Time Lambda 25571000 511420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20778e+03 1.23210e+04 3.18838e+01 9.31002e+01 -9.09865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48863e+04 -1.53022e+04 -1.25521e+05 3.16582e+04 -9.38629e+04 Temperature Pressure (bar) Constr. rmsd 3.02826e+02 8.90048e+01 1.86154e-04 DD step 25571499 load imb.: force 19.6% Step Time Lambda 25571500 511430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93917e+03 1.22338e+04 3.44321e+01 7.06893e+01 -9.05208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50875e+04 -1.52113e+04 -1.25542e+05 3.18414e+04 -9.37001e+04 Temperature Pressure (bar) Constr. rmsd 3.04579e+02 -4.64428e+01 1.93001e-04 DD step 25571999 load imb.: force 19.1% Step Time Lambda 25572000 511440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99446e+03 1.22696e+04 1.94332e+01 6.14781e+01 -9.10748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45870e+04 -1.52179e+04 -1.25535e+05 3.14914e+04 -9.40434e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 3.33115e+01 1.93546e-04 DD step 25572499 load imb.: force 19.9% Step Time Lambda 25572500 511450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90860e+03 1.22570e+04 2.10552e+01 7.54713e+01 -9.10243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43783e+04 -1.51536e+04 -1.25294e+05 3.20561e+04 -9.32380e+04 Temperature Pressure (bar) Constr. rmsd 3.06632e+02 2.52912e+00 2.03047e-04 DD step 25572999 load imb.: force 22.6% Step Time Lambda 25573000 511460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87716e+03 1.21903e+04 4.91552e+01 5.01919e+01 -9.01936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45555e+04 -1.51820e+04 -1.24764e+05 3.12874e+04 -9.34770e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 6.22588e+00 2.04435e-04 DD step 25573499 load imb.: force 22.4% Step Time Lambda 25573500 511470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97391e+03 1.22493e+04 2.91135e+01 7.68174e+01 -9.09547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46400e+04 -1.52431e+04 -1.25509e+05 3.14410e+04 -9.40677e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 -2.51560e+01 2.00390e-04 DD step 25573999 load imb.: force 22.0% Step Time Lambda 25574000 511480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16523e+03 1.22582e+04 2.89258e+01 5.59509e+01 -9.08613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44939e+04 -1.52282e+04 -1.25075e+05 3.15662e+04 -9.35090e+04 Temperature Pressure (bar) Constr. rmsd 3.01946e+02 2.56860e+01 1.97385e-04 DD step 25574499 load imb.: force 19.8% Step Time Lambda 25574500 511490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12343e+03 1.22583e+04 2.96892e+01 5.95986e+01 -9.07912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44582e+04 -1.53205e+04 -1.25099e+05 3.15146e+04 -9.35842e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 4.85657e+00 1.91742e-04 DD step 25574999 load imb.: force 24.0% Step Time Lambda 25575000 511500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23849e+03 1.26230e+04 1.79547e+01 6.56928e+01 -9.09509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48086e+04 -1.54727e+04 -1.25287e+05 3.14405e+04 -9.38465e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -4.37005e+01 1.99089e-04 DD step 25575499 load imb.: force 20.4% Step Time Lambda 25575500 511510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98381e+03 1.22895e+04 2.94824e+01 5.07280e+01 -9.04867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44750e+04 -1.52711e+04 -1.24879e+05 3.11881e+04 -9.36911e+04 Temperature Pressure (bar) Constr. rmsd 2.98329e+02 -5.06223e+01 2.01292e-04 DD step 25575999 load imb.: force 19.2% Step Time Lambda 25576000 511520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95570e+03 1.21901e+04 5.91640e+01 4.71293e+01 -9.13441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44360e+04 -1.51357e+04 -1.25664e+05 3.17265e+04 -9.39372e+04 Temperature Pressure (bar) Constr. rmsd 3.03480e+02 -4.90334e+00 1.95097e-04 DD step 25576499 load imb.: force 20.2% Step Time Lambda 25576500 511530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08931e+03 1.23256e+04 4.61134e+01 4.94606e+01 -9.04903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51126e+04 -1.53172e+04 -1.25410e+05 3.08965e+04 -9.45131e+04 Temperature Pressure (bar) Constr. rmsd 2.95540e+02 5.28458e+01 1.85315e-04 DD step 25576999 load imb.: force 21.8% Step Time Lambda 25577000 511540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08787e+03 1.21940e+04 3.74931e+01 5.85677e+01 -9.11337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43431e+04 -1.52978e+04 -1.25397e+05 3.12863e+04 -9.41103e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 -6.44419e+00 2.05048e-04 DD step 25577499 load imb.: force 18.3% Step Time Lambda 25577500 511550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04634e+03 1.23326e+04 3.98592e+01 7.50192e+01 -9.11245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49457e+04 -1.52123e+04 -1.25789e+05 3.12105e+04 -9.45781e+04 Temperature Pressure (bar) Constr. rmsd 2.98544e+02 -3.67043e+01 1.88561e-04 DD step 25577999 load imb.: force 21.0% Step Time Lambda 25578000 511560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07674e+03 1.24003e+04 3.69130e+01 7.30790e+01 -9.07631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47091e+04 -1.52966e+04 -1.25182e+05 3.15232e+04 -9.36586e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 9.89005e+01 1.81717e-04 DD step 25578499 load imb.: force 21.1% Step Time Lambda 25578500 511570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12910e+03 1.24332e+04 2.71914e+01 4.82849e+01 -9.06251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56616e+04 -1.54676e+04 -1.26116e+05 3.12810e+04 -9.48354e+04 Temperature Pressure (bar) Constr. rmsd 2.99218e+02 -6.18569e+00 1.91425e-04 DD step 25578999 load imb.: force 20.6% Step Time Lambda 25579000 511580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22954e+03 1.23932e+04 3.61070e+01 5.90672e+01 -9.06336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54700e+04 -1.55427e+04 -1.25928e+05 3.13311e+04 -9.45973e+04 Temperature Pressure (bar) Constr. rmsd 2.99697e+02 7.21060e+01 1.88559e-04 DD step 25579499 load imb.: force 18.6% Step Time Lambda 25579500 511590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98772e+03 1.24393e+04 2.57511e+01 6.49997e+01 -9.14050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53012e+04 -1.53047e+04 -1.26493e+05 3.14660e+04 -9.50271e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 8.10834e+01 1.88764e-04 DD step 25579999 load imb.: force 17.8% Step Time Lambda 25580000 511600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10099e+03 1.23076e+04 3.78607e+01 7.64482e+01 -9.11487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42716e+04 -1.53274e+04 -1.25225e+05 3.12993e+04 -9.39256e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 -2.16016e+00 1.86042e-04 DD step 25580499 load imb.: force 20.1% Step Time Lambda 25580500 511610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03214e+03 1.22628e+04 3.35984e+01 4.06069e+01 -9.12098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45398e+04 -1.51966e+04 -1.25577e+05 3.15928e+04 -9.39844e+04 Temperature Pressure (bar) Constr. rmsd 3.02200e+02 -1.39372e+01 2.15083e-04 DD step 25580999 load imb.: force 25.0% Step Time Lambda 25581000 511620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77393e+03 1.21795e+04 3.19531e+01 5.89695e+01 -9.03797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47768e+04 -1.50891e+04 -1.25201e+05 3.11668e+04 -9.40345e+04 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 -1.57896e+01 1.87712e-04 DD step 25581499 load imb.: force 18.5% Step Time Lambda 25581500 511630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12690e+03 1.23871e+04 4.74899e+01 6.38713e+01 -9.10570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42860e+04 -1.54293e+04 -1.25147e+05 3.11847e+04 -9.39623e+04 Temperature Pressure (bar) Constr. rmsd 2.98297e+02 -5.42902e+01 2.01054e-04 DD step 25581999 load imb.: force 19.9% Step Time Lambda 25582000 511640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08091e+03 1.23583e+04 4.11661e+01 4.93492e+01 -9.09196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49164e+04 -1.53197e+04 -1.25626e+05 3.13043e+04 -9.43216e+04 Temperature Pressure (bar) Constr. rmsd 2.99441e+02 3.78118e+01 1.86347e-04 DD step 25582499 load imb.: force 20.9% Step Time Lambda 25582500 511650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92362e+03 1.20568e+04 3.65022e+01 6.84585e+01 -9.08922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39352e+04 -1.50436e+04 -1.24786e+05 3.09225e+04 -9.38632e+04 Temperature Pressure (bar) Constr. rmsd 2.95789e+02 -3.64155e+01 1.89057e-04 DD step 25582999 load imb.: force 20.1% Step Time Lambda 25583000 511660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21382e+03 1.22586e+04 3.12888e+01 4.83280e+01 -9.09657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48282e+04 -1.53856e+04 -1.25627e+05 3.17019e+04 -9.39255e+04 Temperature Pressure (bar) Constr. rmsd 3.03244e+02 2.78141e+01 1.95031e-04 DD step 25583499 load imb.: force 23.1% Step Time Lambda 25583500 511670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02574e+03 1.23660e+04 3.51160e+01 4.25180e+01 -9.07471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50081e+04 -1.54014e+04 -1.25687e+05 3.16227e+04 -9.40645e+04 Temperature Pressure (bar) Constr. rmsd 3.02487e+02 8.01537e+00 2.04218e-04 DD step 25583999 load imb.: force 23.1% Step Time Lambda 25584000 511680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11212e+03 1.22781e+04 4.00813e+01 5.82294e+01 -9.07339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52622e+04 -1.52682e+04 -1.25776e+05 3.16331e+04 -9.41428e+04 Temperature Pressure (bar) Constr. rmsd 3.02586e+02 -1.54298e+02 1.90506e-04 DD step 25584499 load imb.: force 21.5% Step Time Lambda 25584500 511690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04771e+03 1.20787e+04 3.15569e+01 1.11326e+02 -9.13071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39565e+04 -1.50013e+04 -1.24996e+05 3.14242e+04 -9.35715e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 1.40877e+01 2.00080e-04 DD step 25584999 load imb.: force 21.1% Step Time Lambda 25585000 511700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94778e+03 1.22122e+04 2.08294e+01 6.40806e+01 -9.10291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44031e+04 -1.51309e+04 -1.25318e+05 3.12077e+04 -9.41105e+04 Temperature Pressure (bar) Constr. rmsd 2.98517e+02 2.84276e+01 1.99193e-04 DD step 25585499 load imb.: force 20.5% Step Time Lambda 25585500 511710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12487e+03 1.22503e+04 1.88424e+01 5.27779e+01 -9.06599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47936e+04 -1.52433e+04 -1.25250e+05 3.11821e+04 -9.40679e+04 Temperature Pressure (bar) Constr. rmsd 2.98272e+02 1.11791e+01 1.96621e-04 DD step 25585999 load imb.: force 20.1% Step Time Lambda 25586000 511720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97917e+03 1.22286e+04 1.56143e+01 5.06849e+01 -9.06431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50306e+04 -1.53165e+04 -1.25716e+05 3.11664e+04 -9.45498e+04 Temperature Pressure (bar) Constr. rmsd 2.98122e+02 -3.26777e+01 2.02763e-04 DD step 25586499 load imb.: force 19.6% Step Time Lambda 25586500 511730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01319e+03 1.21948e+04 4.02797e+01 6.40692e+01 -9.09929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48821e+04 -1.53334e+04 -1.25896e+05 3.18596e+04 -9.40364e+04 Temperature Pressure (bar) Constr. rmsd 3.04753e+02 7.40131e+01 1.98906e-04 DD step 25586999 load imb.: force 21.4% Step Time Lambda 25587000 511740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05999e+03 1.21412e+04 3.21604e+01 5.40913e+01 -9.08962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46953e+04 -1.51500e+04 -1.25454e+05 3.17360e+04 -9.37180e+04 Temperature Pressure (bar) Constr. rmsd 3.03570e+02 4.06478e+01 1.99664e-04 DD step 25587499 load imb.: force 22.4% Step Time Lambda 25587500 511750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09750e+03 1.24888e+04 2.98252e+01 6.57237e+01 -9.10708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49636e+04 -1.54887e+04 -1.25841e+05 3.13525e+04 -9.44888e+04 Temperature Pressure (bar) Constr. rmsd 2.99902e+02 -1.07789e+02 1.97220e-04 DD step 25587999 load imb.: force 17.5% Step Time Lambda 25588000 511760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13935e+03 1.23697e+04 3.26796e+01 6.14692e+01 -9.09725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44705e+04 -1.53220e+04 -1.25162e+05 3.11002e+04 -9.40616e+04 Temperature Pressure (bar) Constr. rmsd 2.97489e+02 -1.84344e+01 1.95791e-04 DD step 25588499 load imb.: force 20.4% Step Time Lambda 25588500 511770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13883e+03 1.24385e+04 2.87904e+01 7.65622e+01 -9.10549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52395e+04 -1.53295e+04 -1.25941e+05 3.17914e+04 -9.41499e+04 Temperature Pressure (bar) Constr. rmsd 3.04100e+02 1.44903e+00 1.93756e-04 DD step 25588999 load imb.: force 21.2% Step Time Lambda 25589000 511780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20927e+03 1.22518e+04 3.09654e+01 4.20360e+01 -9.08677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50387e+04 -1.53031e+04 -1.25675e+05 3.14110e+04 -9.42644e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 5.33376e+01 2.03867e-04 DD step 25589499 load imb.: force 17.0% Step Time Lambda 25589500 511790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11053e+03 1.21507e+04 2.26532e+01 6.25256e+01 -9.10517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52866e+04 -1.53208e+04 -1.26313e+05 3.14063e+04 -9.49063e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 -1.78874e+01 1.95429e-04 DD step 25589999 load imb.: force 21.2% Step Time Lambda 25590000 511800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99516e+03 1.22858e+04 2.41718e+01 6.14151e+01 -9.10627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55467e+04 -1.53410e+04 -1.26584e+05 3.15425e+04 -9.50413e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 1.17477e+02 1.94462e-04 DD step 25590499 load imb.: force 19.0% Step Time Lambda 25590500 511810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20603e+03 1.23646e+04 4.32997e+01 6.86134e+01 -9.10254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50855e+04 -1.54913e+04 -1.25920e+05 3.16062e+04 -9.43134e+04 Temperature Pressure (bar) Constr. rmsd 3.02329e+02 8.74322e+00 1.98971e-04 DD step 25590999 load imb.: force 21.1% Step Time Lambda 25591000 511820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05497e+03 1.23014e+04 2.15677e+01 6.80095e+01 -9.07937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48792e+04 -1.53107e+04 -1.25538e+05 3.14599e+04 -9.40778e+04 Temperature Pressure (bar) Constr. rmsd 3.00930e+02 -3.83920e+00 1.99726e-04 DD step 25591499 load imb.: force 21.4% Step Time Lambda 25591500 511830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14509e+03 1.23492e+04 2.88366e+01 8.63783e+01 -9.02242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51881e+04 -1.53209e+04 -1.25124e+05 3.14237e+04 -9.37000e+04 Temperature Pressure (bar) Constr. rmsd 3.00583e+02 -5.54449e+01 1.87498e-04 DD step 25591999 load imb.: force 18.5% Step Time Lambda 25592000 511840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00315e+03 1.23137e+04 3.23474e+01 7.48889e+01 -9.09841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51437e+04 -1.52983e+04 -1.26002e+05 3.15519e+04 -9.44500e+04 Temperature Pressure (bar) Constr. rmsd 3.01810e+02 -1.41042e+01 2.09530e-04 DD step 25592499 load imb.: force 21.7% Step Time Lambda 25592500 511850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09624e+03 1.20801e+04 1.72808e+01 7.66931e+01 -9.04781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42304e+04 -1.52367e+04 -1.24675e+05 3.13498e+04 -9.33251e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 8.17910e+00 1.98894e-04 DD step 25592999 load imb.: force 18.2% Step Time Lambda 25593000 511860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97288e+03 1.21967e+04 4.09291e+01 7.92958e+01 -9.11865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45573e+04 -1.52840e+04 -1.25738e+05 3.16995e+04 -9.40384e+04 Temperature Pressure (bar) Constr. rmsd 3.03221e+02 -2.15818e+01 1.98234e-04 DD step 25593499 load imb.: force 21.7% Step Time Lambda 25593500 511870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00796e+03 1.20522e+04 2.50826e+01 6.53503e+01 -9.12632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45643e+04 -1.51231e+04 -1.25800e+05 3.10905e+04 -9.47095e+04 Temperature Pressure (bar) Constr. rmsd 2.97396e+02 -1.31033e+01 1.97812e-04 DD step 25593999 load imb.: force 18.7% Step Time Lambda 25594000 511880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06667e+03 1.21104e+04 3.53094e+01 6.80968e+01 -9.07556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45927e+04 -1.52004e+04 -1.25268e+05 3.12538e+04 -9.40145e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 3.79542e+01 2.04829e-04 DD step 25594499 load imb.: force 21.2% Step Time Lambda 25594500 511890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22515e+03 1.23349e+04 2.17018e+01 6.58200e+01 -9.11256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53530e+04 -1.53492e+04 -1.26180e+05 3.11449e+04 -9.50354e+04 Temperature Pressure (bar) Constr. rmsd 2.97916e+02 3.53424e+01 1.88442e-04 DD step 25594999 load imb.: force 19.0% Step Time Lambda 25595000 511900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07666e+03 1.21177e+04 2.90552e+01 5.45191e+01 -9.11295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43000e+04 -1.52441e+04 -1.25396e+05 3.13925e+04 -9.40033e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -2.51816e+01 1.96729e-04 DD step 25595499 load imb.: force 22.4% Step Time Lambda 25595500 511910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95087e+03 1.23183e+04 2.48711e+01 7.35552e+01 -9.05496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51099e+04 -1.53675e+04 -1.25659e+05 3.12809e+04 -9.43786e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 2.47064e-01 1.90428e-04 DD step 25595999 load imb.: force 22.0% Step Time Lambda 25596000 511920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15612e+03 1.23064e+04 2.57483e+01 7.54369e+01 -9.10878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52591e+04 -1.53740e+04 -1.26157e+05 3.11822e+04 -9.49750e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 3.23288e+01 1.94998e-04 DD step 25596499 load imb.: force 18.7% Step Time Lambda 25596500 511930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09318e+03 1.22921e+04 2.86022e+01 4.46571e+01 -9.10144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.53025e+04 -1.25590e+05 3.16018e+04 -9.39882e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 -2.66511e+01 1.92484e-04 DD step 25596999 load imb.: force 18.9% Step Time Lambda 25597000 511940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01824e+03 1.23166e+04 3.63524e+01 6.67837e+01 -9.09626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46832e+04 -1.52473e+04 -1.25455e+05 3.10816e+04 -9.43735e+04 Temperature Pressure (bar) Constr. rmsd 2.97310e+02 -5.31246e+01 1.96796e-04 DD step 25597499 load imb.: force 17.5% Step Time Lambda 25597500 511950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06369e+03 1.22933e+04 4.60975e+01 6.25021e+01 -9.09697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43485e+04 -1.51568e+04 -1.25010e+05 3.10897e+04 -9.39198e+04 Temperature Pressure (bar) Constr. rmsd 2.97388e+02 5.83760e+01 1.98450e-04 DD step 25597999 load imb.: force 19.9% Step Time Lambda 25598000 511960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00297e+03 1.22189e+04 3.30872e+01 4.74464e+01 -9.12287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43197e+04 -1.51440e+04 -1.25390e+05 3.11540e+04 -9.42361e+04 Temperature Pressure (bar) Constr. rmsd 2.98003e+02 1.02342e+02 1.98503e-04 DD step 25598499 load imb.: force 20.4% Step Time Lambda 25598500 511970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12095e+03 1.24270e+04 4.18091e+01 6.12539e+01 -9.12183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49217e+04 -1.53885e+04 -1.25877e+05 3.12308e+04 -9.46467e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 -1.51520e+01 1.89397e-04 DD step 25598999 load imb.: force 19.3% Step Time Lambda 25599000 511980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01742e+03 1.20191e+04 3.67222e+01 5.68026e+01 -9.11362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47303e+04 -1.51996e+04 -1.25936e+05 3.16775e+04 -9.42586e+04 Temperature Pressure (bar) Constr. rmsd 3.03011e+02 7.18501e+00 2.03506e-04 DD step 25599499 load imb.: force 17.2% Step Time Lambda 25599500 511990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14275e+03 1.22183e+04 3.88943e+01 4.98358e+01 -9.13408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49562e+04 -1.53128e+04 -1.26160e+05 3.17096e+04 -9.44504e+04 Temperature Pressure (bar) Constr. rmsd 3.03317e+02 2.90060e+01 1.92633e-04 DD step 25599999 load imb.: force 23.1% Step Time Lambda 25600000 512000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05596e+03 1.22922e+04 2.18237e+01 5.07882e+01 -9.12347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45591e+04 -1.52742e+04 -1.25647e+05 3.13183e+04 -9.43289e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 -3.19583e+01 1.95943e-04 DD step 25600499 load imb.: force 22.8% Step Time Lambda 25600500 512010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98010e+03 1.22705e+04 2.10619e+01 5.44598e+01 -9.15911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44778e+04 -1.52035e+04 -1.25946e+05 3.13265e+04 -9.46198e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 1.63405e+01 2.02889e-04 DD step 25600999 load imb.: force 19.3% Step Time Lambda 25601000 512020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98238e+03 1.22514e+04 3.33799e+01 4.44039e+01 -9.05650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50797e+04 -1.52963e+04 -1.25629e+05 3.14562e+04 -9.41732e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 6.52116e+01 2.00944e-04 DD step 25601499 load imb.: force 21.4% Step Time Lambda 25601500 512030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95010e+03 1.23025e+04 4.06132e+01 6.69236e+01 -9.11393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46950e+04 -1.52563e+04 -1.25730e+05 3.12159e+04 -9.45145e+04 Temperature Pressure (bar) Constr. rmsd 2.98596e+02 -4.75369e+01 1.95647e-04 DD step 25601999 load imb.: force 22.9% Step Time Lambda 25602000 512040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08365e+03 1.21899e+04 4.19162e+01 7.55958e+01 -9.10755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49649e+04 -1.51944e+04 -1.25844e+05 3.09941e+04 -9.48496e+04 Temperature Pressure (bar) Constr. rmsd 2.96474e+02 -3.55136e+01 1.85065e-04 DD step 25602499 load imb.: force 20.0% Step Time Lambda 25602500 512050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12738e+03 1.23185e+04 3.03258e+01 5.38501e+01 -9.10853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49026e+04 -1.53002e+04 -1.25758e+05 3.16761e+04 -9.40819e+04 Temperature Pressure (bar) Constr. rmsd 3.02997e+02 3.81644e+01 2.06432e-04 DD step 25602999 load imb.: force 21.6% Step Time Lambda 25603000 512060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08136e+03 1.21792e+04 3.35602e+01 6.59800e+01 -9.06669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51523e+04 -1.52933e+04 -1.25752e+05 3.19795e+04 -9.37729e+04 Temperature Pressure (bar) Constr. rmsd 3.05899e+02 1.44941e+02 1.98160e-04 DD step 25603499 load imb.: force 19.5% Step Time Lambda 25603500 512070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05770e+03 1.19786e+04 3.34022e+01 7.50725e+01 -9.08166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40464e+04 -1.50435e+04 -1.24762e+05 3.18047e+04 -9.29571e+04 Temperature Pressure (bar) Constr. rmsd 3.04228e+02 -3.14774e+01 1.92627e-04 DD step 25603999 load imb.: force 19.5% Step Time Lambda 25604000 512080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90085e+03 1.20944e+04 2.45599e+01 6.76638e+01 -9.07611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45946e+04 -1.51222e+04 -1.25390e+05 3.10074e+04 -9.43830e+04 Temperature Pressure (bar) Constr. rmsd 2.96601e+02 -4.07997e+00 1.94353e-04 DD step 25604499 load imb.: force 22.6% Step Time Lambda 25604500 512090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13278e+03 1.22652e+04 5.46533e+01 5.82293e+01 -9.13384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44073e+04 -1.53807e+04 -1.25616e+05 3.14955e+04 -9.41201e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 -3.40503e+01 1.96727e-04 DD step 25604999 load imb.: force 17.3% Step Time Lambda 25605000 512100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01328e+03 1.20964e+04 2.70775e+01 6.65370e+01 -9.14783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45485e+04 -1.53403e+04 -1.26164e+05 3.11013e+04 -9.50624e+04 Temperature Pressure (bar) Constr. rmsd 2.97499e+02 -1.23807e+02 1.90125e-04 DD step 25605499 load imb.: force 20.8% Step Time Lambda 25605500 512110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29492e+03 1.21792e+04 3.10420e+01 5.61906e+01 -9.09755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44566e+04 -1.51140e+04 -1.24985e+05 3.13794e+04 -9.36054e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 1.17967e+02 1.94779e-04 DD step 25605999 load imb.: force 23.2% Step Time Lambda 25606000 512120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77913e+03 1.22283e+04 3.13023e+01 5.56510e+01 -9.09974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50321e+04 -1.50637e+04 -1.25999e+05 3.12955e+04 -9.47032e+04 Temperature Pressure (bar) Constr. rmsd 2.99357e+02 -6.61232e+01 1.93503e-04 DD step 25606499 load imb.: force 20.6% Step Time Lambda 25606500 512130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18201e+03 1.23363e+04 3.35887e+01 6.10596e+01 -9.15738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52377e+04 -1.52993e+04 -1.26498e+05 3.13186e+04 -9.51792e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 -5.91121e+01 2.02114e-04 DD step 25606999 load imb.: force 20.5% Step Time Lambda 25607000 512140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98587e+03 1.23384e+04 3.89835e+01 5.47951e+01 -9.05493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48909e+04 -1.52141e+04 -1.25236e+05 3.16143e+04 -9.36221e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 2.92156e+01 1.95275e-04 DD step 25607499 load imb.: force 19.2% Step Time Lambda 25607500 512150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04198e+03 1.21800e+04 4.32687e+01 7.47901e+01 -9.12035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40991e+04 -1.51312e+04 -1.25094e+05 3.10076e+04 -9.40862e+04 Temperature Pressure (bar) Constr. rmsd 2.96603e+02 -3.28930e+01 1.88133e-04 DD step 25607999 load imb.: force 19.4% Step Time Lambda 25608000 512160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97035e+03 1.20939e+04 3.13638e+01 7.41033e+01 -9.13633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48460e+04 -1.53236e+04 -1.26363e+05 3.11120e+04 -9.52511e+04 Temperature Pressure (bar) Constr. rmsd 2.97601e+02 -5.68439e+01 1.87864e-04 DD step 25608499 load imb.: force 22.7% Step Time Lambda 25608500 512170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98466e+03 1.22647e+04 3.21865e+01 6.49371e+01 -9.10084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46390e+04 -1.53433e+04 -1.25644e+05 3.12830e+04 -9.43612e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 -2.06053e+01 1.93946e-04 DD step 25608999 load imb.: force 20.1% Step Time Lambda 25609000 512180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19940e+03 1.23388e+04 2.34002e+01 6.47948e+01 -9.05969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55740e+04 -1.53168e+04 -1.25861e+05 3.12494e+04 -9.46119e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 1.39332e+02 1.93776e-04 DD step 25609499 load imb.: force 21.9% Step Time Lambda 25609500 512190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90176e+03 1.21936e+04 4.02125e+01 8.05703e+01 -9.07439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43315e+04 -1.51282e+04 -1.24987e+05 3.15501e+04 -9.34373e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 -8.12967e+01 1.87241e-04 DD step 25609999 load imb.: force 21.1% Step Time Lambda 25610000 512200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20947e+03 1.20779e+04 4.80998e+01 5.94252e+01 -9.03753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46212e+04 -1.51468e+04 -1.24748e+05 3.15274e+04 -9.32211e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -2.50424e+00 1.85230e-04 DD step 25610499 load imb.: force 19.5% Step Time Lambda 25610500 512210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02587e+03 1.23173e+04 3.26357e+01 6.13208e+01 -9.06848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52282e+04 -1.53650e+04 -1.25841e+05 3.14468e+04 -9.43941e+04 Temperature Pressure (bar) Constr. rmsd 3.00804e+02 7.10623e+01 1.95650e-04 DD step 25610999 load imb.: force 19.2% Step Time Lambda 25611000 512220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99048e+03 1.22311e+04 3.07196e+01 7.52123e+01 -9.15275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42487e+04 -1.52625e+04 -1.25711e+05 3.11883e+04 -9.45229e+04 Temperature Pressure (bar) Constr. rmsd 2.98331e+02 3.98906e+01 2.03715e-04 DD step 25611499 load imb.: force 19.5% Step Time Lambda 25611500 512230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09656e+03 1.22984e+04 3.97583e+01 5.84719e+01 -9.08891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47882e+04 -1.54422e+04 -1.25626e+05 3.17826e+04 -9.38437e+04 Temperature Pressure (bar) Constr. rmsd 3.04016e+02 -1.92921e+01 2.06432e-04 DD step 25611999 load imb.: force 21.5% Step Time Lambda 25612000 512240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96651e+03 1.22386e+04 3.96879e+01 5.18536e+01 -9.12757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43633e+04 -1.52307e+04 -1.25573e+05 3.14935e+04 -9.40796e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 1.33014e+00 1.86623e-04 DD step 25612499 load imb.: force 20.4% Step Time Lambda 25612500 512250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08621e+03 1.24417e+04 4.23282e+01 6.10136e+01 -9.10237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47221e+04 -1.52505e+04 -1.25365e+05 3.12629e+04 -9.41021e+04 Temperature Pressure (bar) Constr. rmsd 2.99044e+02 1.24884e+00 1.94776e-04 DD step 25612999 load imb.: force 21.6% Step Time Lambda 25613000 512260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19576e+03 1.24504e+04 3.82534e+01 6.60683e+01 -9.12430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44282e+04 -1.53710e+04 -1.25292e+05 3.11418e+04 -9.41499e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 -3.47882e+01 1.86637e-04 DD step 25613499 load imb.: force 19.0% Step Time Lambda 25613500 512270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14451e+03 1.22847e+04 3.99586e+01 6.20974e+01 -9.05245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52557e+04 -1.53738e+04 -1.25623e+05 3.15257e+04 -9.40970e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 -5.55888e+01 2.00507e-04 DD step 25613999 load imb.: force 19.9% Step Time Lambda 25614000 512280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98889e+03 1.23502e+04 4.31583e+01 6.10124e+01 -9.08454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52445e+04 -1.53547e+04 -1.26001e+05 3.11453e+04 -9.48560e+04 Temperature Pressure (bar) Constr. rmsd 2.97920e+02 -5.76394e+01 1.94952e-04 DD step 25614499 load imb.: force 20.0% Step Time Lambda 25614500 512290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13315e+03 1.20933e+04 2.38193e+01 8.22763e+01 -9.11882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45737e+04 -1.53023e+04 -1.25732e+05 3.19334e+04 -9.37982e+04 Temperature Pressure (bar) Constr. rmsd 3.05458e+02 9.28238e+01 1.92313e-04 DD step 25614999 load imb.: force 19.1% Step Time Lambda 25615000 512300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13496e+03 1.21604e+04 1.59227e+01 5.74524e+01 -9.10148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48673e+04 -1.52375e+04 -1.25751e+05 3.15508e+04 -9.42000e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 1.22620e+02 1.89578e-04 DD step 25615499 load imb.: force 20.4% Step Time Lambda 25615500 512310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91024e+03 1.21966e+04 4.86536e+01 7.13273e+01 -9.11038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46535e+04 -1.51831e+04 -1.25714e+05 3.11346e+04 -9.45789e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 7.26439e+00 1.96514e-04 DD step 25615999 load imb.: force 19.1% Step Time Lambda 25616000 512320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99461e+03 1.22907e+04 4.44028e+01 7.46148e+01 -9.07024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58460e+04 -1.53780e+04 -1.26522e+05 3.16758e+04 -9.48463e+04 Temperature Pressure (bar) Constr. rmsd 3.02995e+02 6.18319e+01 1.95874e-04 DD step 25616499 load imb.: force 21.9% Step Time Lambda 25616500 512330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26939e+03 1.22882e+04 3.06519e+01 3.94711e+01 -9.14102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46497e+04 -1.54169e+04 -1.25849e+05 3.15842e+04 -9.42649e+04 Temperature Pressure (bar) Constr. rmsd 3.02118e+02 8.56534e+01 2.00707e-04 DD step 25616999 load imb.: force 19.5% Step Time Lambda 25617000 512340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02290e+03 1.22529e+04 3.59896e+01 4.67268e+01 -9.16745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49207e+04 -1.51801e+04 -1.26417e+05 3.15858e+04 -9.48310e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 3.77895e+01 1.97016e-04 DD step 25617499 load imb.: force 21.7% Step Time Lambda 25617500 512350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05724e+03 1.22440e+04 4.12349e+01 7.11928e+01 -9.15049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49000e+04 -1.52147e+04 -1.26206e+05 3.14117e+04 -9.47943e+04 Temperature Pressure (bar) Constr. rmsd 3.00468e+02 -4.27808e+01 1.96579e-04 DD step 25617999 load imb.: force 21.4% Step Time Lambda 25618000 512360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09772e+03 1.22728e+04 3.56406e+01 5.99597e+01 -9.13579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54651e+04 -1.53782e+04 -1.26735e+05 3.12920e+04 -9.54431e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 3.78890e+01 1.94908e-04 DD step 25618499 load imb.: force 20.6% Step Time Lambda 25618500 512370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86186e+03 1.22690e+04 3.61330e+01 4.99674e+01 -9.08996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50868e+04 -1.52590e+04 -1.26028e+05 3.16789e+04 -9.43494e+04 Temperature Pressure (bar) Constr. rmsd 3.03025e+02 5.38059e+00 1.97982e-04 DD step 25618999 load imb.: force 19.1% Step Time Lambda 25619000 512380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08882e+03 1.21997e+04 3.06206e+01 6.01168e+01 -9.11744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46460e+04 -1.52567e+04 -1.25698e+05 3.14702e+04 -9.42277e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 2.92596e+01 1.91337e-04 DD step 25619499 load imb.: force 18.7% Step Time Lambda 25619500 512390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09158e+03 1.24995e+04 4.77795e+01 7.19181e+01 -9.15941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50754e+04 -1.53980e+04 -1.26357e+05 3.17153e+04 -9.46415e+04 Temperature Pressure (bar) Constr. rmsd 3.03372e+02 -7.43077e+00 1.97792e-04 DD step 25619999 load imb.: force 20.0% Step Time Lambda 25620000 512400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13597e+03 1.23399e+04 4.05608e+01 7.22145e+01 -9.09775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53821e+04 -1.52773e+04 -1.26048e+05 3.16699e+04 -9.43783e+04 Temperature Pressure (bar) Constr. rmsd 3.02938e+02 -2.23564e+01 1.98333e-04 DD step 25620499 load imb.: force 20.0% Step Time Lambda 25620500 512410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09514e+03 1.22399e+04 3.16044e+01 6.66566e+01 -9.14679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46719e+04 -1.52803e+04 -1.25987e+05 3.14587e+04 -9.45280e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 1.96945e+01 1.96359e-04 DD step 25620999 load imb.: force 19.2% Step Time Lambda 25621000 512420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99275e+03 1.24086e+04 3.67642e+01 4.60319e+01 -9.14939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51364e+04 -1.53492e+04 -1.26495e+05 3.14193e+04 -9.50762e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 3.75212e+00 2.05320e-04 DD step 25621499 load imb.: force 22.1% Step Time Lambda 25621500 512430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07925e+03 1.22516e+04 3.73909e+01 7.26836e+01 -9.13695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44874e+04 -1.51496e+04 -1.25566e+05 3.12500e+04 -9.43155e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 -8.39774e+00 1.88069e-04 DD step 25621999 load imb.: force 18.4% Step Time Lambda 25622000 512440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27913e+03 1.21803e+04 3.22266e+01 8.11883e+01 -9.10274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48016e+04 -1.52521e+04 -1.25508e+05 3.16293e+04 -9.38789e+04 Temperature Pressure (bar) Constr. rmsd 3.02550e+02 -7.36556e+00 2.01624e-04 DD step 25622499 load imb.: force 21.4% Step Time Lambda 25622500 512450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11507e+03 1.21965e+04 2.08704e+01 6.59304e+01 -9.19632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45227e+04 -1.52804e+04 -1.26368e+05 3.10301e+04 -9.53378e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 4.21450e+01 2.00840e-04 DD step 25622999 load imb.: force 20.3% Step Time Lambda 25623000 512460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96403e+03 1.20743e+04 3.86179e+01 7.43315e+01 -9.11562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42594e+04 -1.50951e+04 -1.25359e+05 3.14774e+04 -9.38820e+04 Temperature Pressure (bar) Constr. rmsd 3.01097e+02 -4.59874e+00 1.91306e-04 DD step 25623499 load imb.: force 18.8% Step Time Lambda 25623500 512470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36819e+03 1.21867e+04 2.69081e+01 7.46704e+01 -9.11375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50277e+04 -1.53797e+04 -1.25888e+05 3.13902e+04 -9.44982e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 -2.71269e+01 1.85682e-04 DD step 25623999 load imb.: force 24.4% Step Time Lambda 25624000 512480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15090e+03 1.23647e+04 4.23880e+01 6.87813e+01 -9.10094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51398e+04 -1.53178e+04 -1.25840e+05 3.11550e+04 -9.46852e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 5.40627e+01 1.94259e-04 DD step 25624499 load imb.: force 20.1% Step Time Lambda 25624500 512490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18070e+03 1.20769e+04 1.55949e+01 6.16896e+01 -9.16469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43887e+04 -1.50941e+04 -1.25795e+05 3.16434e+04 -9.41515e+04 Temperature Pressure (bar) Constr. rmsd 3.02684e+02 -2.14824e+01 1.95615e-04 DD step 25624999 load imb.: force 18.1% Step Time Lambda 25625000 512500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97948e+03 1.21888e+04 5.34421e+01 4.19740e+01 -9.10221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48918e+04 -1.52370e+04 -1.25887e+05 3.19281e+04 -9.39590e+04 Temperature Pressure (bar) Constr. rmsd 3.05408e+02 -4.96582e+01 2.03812e-04 DD step 25625499 load imb.: force 20.8% Step Time Lambda 25625500 512510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17031e+03 1.20721e+04 3.90177e+01 6.08343e+01 -9.16467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44511e+04 -1.53261e+04 -1.26082e+05 3.14034e+04 -9.46783e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 -3.45899e+01 1.88046e-04 DD step 25625999 load imb.: force 19.7% Step Time Lambda 25626000 512520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01643e+03 1.22281e+04 4.22717e+01 6.46914e+01 -9.11836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44415e+04 -1.51809e+04 -1.25454e+05 3.16548e+04 -9.37997e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 8.47985e+00 1.90142e-04 DD step 25626499 load imb.: force 19.2% Step Time Lambda 25626500 512530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15386e+03 1.23091e+04 4.01906e+01 5.02815e+01 -9.08749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45593e+04 -1.51405e+04 -1.25021e+05 3.12953e+04 -9.37259e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 5.49258e+00 1.89897e-04 DD step 25626999 load imb.: force 23.4% Step Time Lambda 25627000 512540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13350e+03 1.21342e+04 4.72017e+01 5.18039e+01 -9.05411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47502e+04 -1.51735e+04 -1.25098e+05 3.16464e+04 -9.34517e+04 Temperature Pressure (bar) Constr. rmsd 3.02713e+02 4.99766e+01 1.96479e-04 DD step 25627499 load imb.: force 22.5% Step Time Lambda 25627500 512550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88850e+03 1.23140e+04 2.30577e+01 7.40389e+01 -9.09092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51373e+04 -1.52982e+04 -1.26045e+05 3.14870e+04 -9.45581e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 -3.42958e+01 2.03889e-04 DD step 25627999 load imb.: force 19.6% Step Time Lambda 25628000 512560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94011e+03 1.23695e+04 3.14050e+01 5.35343e+01 -9.09685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50633e+04 -1.52593e+04 -1.25896e+05 3.18145e+04 -9.40819e+04 Temperature Pressure (bar) Constr. rmsd 3.04321e+02 5.97338e+01 2.00630e-04 DD step 25628499 load imb.: force 19.8% Step Time Lambda 25628500 512570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08127e+03 1.23114e+04 2.78487e+01 6.97504e+01 -9.19163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48631e+04 -1.53159e+04 -1.26605e+05 3.16063e+04 -9.49986e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 3.01584e+01 1.90376e-04 DD step 25628999 load imb.: force 21.6% Step Time Lambda 25629000 512580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96563e+03 1.23876e+04 4.93364e+01 6.53348e+01 -9.10996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44739e+04 -1.51667e+04 -1.25272e+05 3.16558e+04 -9.36166e+04 Temperature Pressure (bar) Constr. rmsd 3.02803e+02 2.23785e+01 1.95390e-04 DD step 25629499 load imb.: force 19.3% Step Time Lambda 25629500 512590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89504e+03 1.22741e+04 2.57992e+01 8.06490e+01 -9.09570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49025e+04 -1.51749e+04 -1.25759e+05 3.19484e+04 -9.38105e+04 Temperature Pressure (bar) Constr. rmsd 3.05602e+02 -2.87636e+01 1.99944e-04 DD step 25629999 load imb.: force 21.5% Step Time Lambda 25630000 512600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02196e+03 1.24198e+04 2.95589e+01 6.62713e+01 -9.08074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48825e+04 -1.52831e+04 -1.25435e+05 3.09672e+04 -9.44682e+04 Temperature Pressure (bar) Constr. rmsd 2.96216e+02 -5.74795e+01 1.91336e-04 DD step 25630499 load imb.: force 18.5% Step Time Lambda 25630500 512610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91095e+03 1.24207e+04 4.52416e+01 6.15718e+01 -9.10925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48415e+04 -1.53315e+04 -1.25827e+05 3.08439e+04 -9.49831e+04 Temperature Pressure (bar) Constr. rmsd 2.95036e+02 2.21015e+01 1.93015e-04 DD step 25630999 load imb.: force 21.1% Step Time Lambda 25631000 512620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06302e+03 1.19187e+04 2.97177e+01 7.28810e+01 -9.12186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45842e+04 -1.51577e+04 -1.25876e+05 3.14258e+04 -9.44504e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 -5.55765e+01 1.96824e-04 DD step 25631499 load imb.: force 19.8% Step Time Lambda 25631500 512630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18363e+03 1.19956e+04 4.19856e+01 7.46120e+01 -9.10951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45428e+04 -1.51857e+04 -1.25528e+05 3.17141e+04 -9.38138e+04 Temperature Pressure (bar) Constr. rmsd 3.03361e+02 -4.65653e+01 2.04440e-04 DD step 25631999 load imb.: force 26.1% Step Time Lambda 25632000 512640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07590e+03 1.25168e+04 4.90030e+01 6.67963e+01 -9.08909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55087e+04 -1.54654e+04 -1.26156e+05 3.09491e+04 -9.52074e+04 Temperature Pressure (bar) Constr. rmsd 2.96043e+02 -7.74869e+01 1.99732e-04 DD step 25632499 load imb.: force 19.8% Step Time Lambda 25632500 512650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95475e+03 1.24361e+04 3.46851e+01 5.47960e+01 -9.10517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52180e+04 -1.53167e+04 -1.26106e+05 3.08766e+04 -9.52295e+04 Temperature Pressure (bar) Constr. rmsd 2.95349e+02 -1.31067e+01 1.89301e-04 DD step 25632999 load imb.: force 20.8% Step Time Lambda 25633000 512660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23720e+03 1.24889e+04 3.12514e+01 5.92589e+01 -9.09187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54782e+04 -1.54561e+04 -1.26036e+05 3.12979e+04 -9.47385e+04 Temperature Pressure (bar) Constr. rmsd 2.99380e+02 4.26483e+01 1.87809e-04 DD step 25633499 load imb.: force 20.6% Step Time Lambda 25633500 512670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08424e+03 1.23930e+04 4.88165e+01 4.63070e+01 -9.14214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50570e+04 -1.51582e+04 -1.26064e+05 3.15849e+04 -9.44794e+04 Temperature Pressure (bar) Constr. rmsd 3.02125e+02 4.20322e+01 2.01375e-04 DD step 25633999 load imb.: force 21.2% Step Time Lambda 25634000 512680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10694e+03 1.23757e+04 3.88795e+01 6.75450e+01 -9.13295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47818e+04 -1.53253e+04 -1.25848e+05 3.16898e+04 -9.41578e+04 Temperature Pressure (bar) Constr. rmsd 3.03128e+02 -1.99945e+01 1.88462e-04 DD step 25634499 load imb.: force 17.4% Step Time Lambda 25634500 512690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14682e+03 1.24151e+04 3.37121e+01 4.96929e+01 -9.08900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50378e+04 -1.52086e+04 -1.25491e+05 3.15696e+04 -9.39215e+04 Temperature Pressure (bar) Constr. rmsd 3.01978e+02 6.60923e+01 1.91707e-04 DD step 25634999 load imb.: force 24.0% Step Time Lambda 25635000 512700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07857e+03 1.25347e+04 3.53532e+01 6.87010e+01 -9.06686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49372e+04 -1.52795e+04 -1.25168e+05 3.12178e+04 -9.39501e+04 Temperature Pressure (bar) Constr. rmsd 2.98613e+02 6.52015e+01 1.98597e-04 DD step 25635499 load imb.: force 20.2% Step Time Lambda 25635500 512710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78126e+03 1.23900e+04 4.01783e+01 6.31039e+01 -9.11367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49127e+04 -1.52132e+04 -1.25988e+05 3.09820e+04 -9.50060e+04 Temperature Pressure (bar) Constr. rmsd 2.96358e+02 8.84896e+01 1.81577e-04 DD step 25635999 load imb.: force 18.7% Step Time Lambda 25636000 512720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97713e+03 1.20183e+04 3.49353e+01 9.94208e+01 -9.08693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43175e+04 -1.50980e+04 -1.25155e+05 3.10321e+04 -9.41229e+04 Temperature Pressure (bar) Constr. rmsd 2.96837e+02 1.84125e+01 1.93140e-04 DD step 25636499 load imb.: force 23.5% Step Time Lambda 25636500 512730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00897e+03 1.24603e+04 4.07741e+01 6.73604e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53800e+04 -1.53501e+04 -1.26252e+05 3.13338e+04 -9.49180e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 5.10921e+01 2.10812e-04 DD step 25636999 load imb.: force 21.2% Step Time Lambda 25637000 512740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11387e+03 1.21438e+04 2.70632e+01 6.54377e+01 -9.10040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46548e+04 -1.53123e+04 -1.25621e+05 3.11210e+04 -9.45000e+04 Temperature Pressure (bar) Constr. rmsd 2.97688e+02 4.46422e+01 1.87213e-04 DD step 25637499 load imb.: force 20.8% Step Time Lambda 25637500 512750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99064e+03 1.23900e+04 3.36145e+01 6.65478e+01 -9.07401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52981e+04 -1.54092e+04 -1.25967e+05 3.19736e+04 -9.39929e+04 Temperature Pressure (bar) Constr. rmsd 3.05843e+02 6.32232e+00 1.90874e-04 DD step 25637999 load imb.: force 23.2% Step Time Lambda 25638000 512760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21865e+03 1.22790e+04 4.89595e+01 5.95481e+01 -9.10428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46543e+04 -1.53431e+04 -1.25434e+05 3.15758e+04 -9.38582e+04 Temperature Pressure (bar) Constr. rmsd 3.02038e+02 9.39240e+01 1.92315e-04 DD step 25638499 load imb.: force 19.8% Step Time Lambda 25638500 512770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14813e+03 1.22520e+04 3.33376e+01 6.01363e+01 -9.08530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46197e+04 -1.52223e+04 -1.25201e+05 3.13526e+04 -9.38487e+04 Temperature Pressure (bar) Constr. rmsd 2.99903e+02 -2.53717e+01 1.94422e-04 DD step 25638999 load imb.: force 19.7% Step Time Lambda 25639000 512780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95164e+03 1.24773e+04 3.32020e+01 5.47228e+01 -9.12114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53421e+04 -1.52855e+04 -1.26322e+05 3.18843e+04 -9.44378e+04 Temperature Pressure (bar) Constr. rmsd 3.04989e+02 8.42150e+01 1.96002e-04 DD step 25639499 load imb.: force 20.6% Step Time Lambda 25639500 512790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98947e+03 1.23610e+04 3.81030e+01 6.08058e+01 -9.15763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49023e+04 -1.52894e+04 -1.26319e+05 3.10894e+04 -9.52292e+04 Temperature Pressure (bar) Constr. rmsd 2.97385e+02 -1.81029e+01 2.13205e-04 DD step 25639999 load imb.: force 19.9% Step Time Lambda 25640000 512800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01127e+03 1.20874e+04 2.85690e+01 6.60778e+01 -9.09952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51176e+04 -1.51615e+04 -1.26081e+05 3.11524e+04 -9.49285e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 1.96343e+01 1.98108e-04 DD step 25640499 load imb.: force 23.1% Step Time Lambda 25640500 512810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95606e+03 1.20691e+04 3.59061e+01 4.38975e+01 -9.10207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48217e+04 -1.51740e+04 -1.25911e+05 3.14370e+04 -9.44745e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 -8.56530e+00 1.90785e-04 DD step 25640999 load imb.: force 17.5% Step Time Lambda 25641000 512820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04620e+03 1.19878e+04 3.83227e+01 7.66308e+01 -9.13476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42768e+04 -1.50445e+04 -1.25520e+05 3.11497e+04 -9.43702e+04 Temperature Pressure (bar) Constr. rmsd 2.97962e+02 -5.13220e+00 1.97880e-04 DD step 25641499 load imb.: force 22.0% Step Time Lambda 25641500 512830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16112e+03 1.22815e+04 3.65103e+01 5.16039e+01 -9.10110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50646e+04 -1.53075e+04 -1.25852e+05 3.13445e+04 -9.45079e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 -1.06689e+02 2.08584e-04 DD step 25641999 load imb.: force 15.6% Step Time Lambda 25642000 512840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13115e+03 1.25648e+04 4.51490e+01 7.19591e+01 -9.12731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50414e+04 -1.53979e+04 -1.25899e+05 3.12949e+04 -9.46045e+04 Temperature Pressure (bar) Constr. rmsd 2.99351e+02 9.86243e+00 2.08090e-04 DD step 25642499 load imb.: force 22.3% Step Time Lambda 25642500 512850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09765e+03 1.21661e+04 4.06049e+01 5.24466e+01 -9.10641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46425e+04 -1.51977e+04 -1.25547e+05 3.15243e+04 -9.40231e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 -5.91744e+01 1.90374e-04 DD step 25642999 load imb.: force 18.7% Step Time Lambda 25643000 512860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05630e+03 1.23353e+04 3.57855e+01 9.91689e+01 -9.12738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47389e+04 -1.52235e+04 -1.25710e+05 3.15980e+04 -9.41117e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 -5.65483e+01 1.98640e-04 DD step 25643499 load imb.: force 20.3% Step Time Lambda 25643500 512870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02551e+03 1.24856e+04 4.60457e+01 6.31790e+01 -9.06618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54594e+04 -1.52916e+04 -1.25792e+05 3.11270e+04 -9.46654e+04 Temperature Pressure (bar) Constr. rmsd 2.97745e+02 8.30128e+01 1.98909e-04 DD step 25643999 load imb.: force 18.0% Step Time Lambda 25644000 512880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07893e+03 1.23239e+04 4.31844e+01 7.04659e+01 -9.11428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44295e+04 -1.50342e+04 -1.25090e+05 3.13555e+04 -9.37344e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 -6.24372e+01 1.91061e-04 DD step 25644499 load imb.: force 19.4% Step Time Lambda 25644500 512890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06409e+03 1.25631e+04 3.34878e+01 4.13767e+01 -9.11901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50338e+04 -1.53855e+04 -1.25907e+05 3.13737e+04 -9.45336e+04 Temperature Pressure (bar) Constr. rmsd 3.00105e+02 -5.64835e+01 1.85588e-04 DD step 25644999 load imb.: force 19.4% Step Time Lambda 25645000 512900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94174e+03 1.23796e+04 3.09442e+01 5.32651e+01 -9.03551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55108e+04 -1.51905e+04 -1.25651e+05 3.13222e+04 -9.43287e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 1.97708e+02 1.96607e-04 DD step 25645499 load imb.: force 21.2% Step Time Lambda 25645500 512910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93717e+03 1.21764e+04 2.91799e+01 6.26120e+01 -9.16093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51023e+04 -1.51917e+04 -1.26698e+05 3.16889e+04 -9.50090e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 4.32719e+01 1.88519e-04 DD step 25645999 load imb.: force 20.7% Step Time Lambda 25646000 512920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97354e+03 1.24496e+04 2.09939e+01 5.07478e+01 -9.16925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43998e+04 -1.53050e+04 -1.25902e+05 3.07459e+04 -9.51566e+04 Temperature Pressure (bar) Constr. rmsd 2.94099e+02 -6.49712e+01 1.90024e-04 DD step 25646499 load imb.: force 25.0% Step Time Lambda 25646500 512930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93670e+03 1.20321e+04 2.81184e+01 7.26392e+01 -9.09037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50271e+04 -1.51207e+04 -1.25982e+05 3.14295e+04 -9.45523e+04 Temperature Pressure (bar) Constr. rmsd 3.00639e+02 4.40362e+01 1.96537e-04 DD step 25646999 load imb.: force 21.0% Step Time Lambda 25647000 512940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18643e+03 1.23743e+04 3.27989e+01 5.02225e+01 -9.15064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48856e+04 -1.52549e+04 -1.26003e+05 3.09326e+04 -9.50706e+04 Temperature Pressure (bar) Constr. rmsd 2.95886e+02 -7.24139e+01 1.96876e-04 DD step 25647499 load imb.: force 17.7% Step Time Lambda 25647500 512950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98126e+03 1.22488e+04 3.54351e+01 6.03263e+01 -9.12454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50030e+04 -1.52539e+04 -1.26176e+05 3.16350e+04 -9.45415e+04 Temperature Pressure (bar) Constr. rmsd 3.02604e+02 5.14450e+01 1.92404e-04 DD step 25647999 load imb.: force 20.5% Step Time Lambda 25648000 512960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09901e+03 1.23873e+04 3.58941e+01 4.21841e+01 -9.09090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50326e+04 -1.53525e+04 -1.25730e+05 3.10080e+04 -9.47218e+04 Temperature Pressure (bar) Constr. rmsd 2.96606e+02 1.77363e+01 1.88353e-04 DD step 25648499 load imb.: force 18.3% Step Time Lambda 25648500 512970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09621e+03 1.22348e+04 4.61195e+01 5.20445e+01 -9.13601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49632e+04 -1.52899e+04 -1.26184e+05 3.14492e+04 -9.47348e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 -3.04612e+01 1.96934e-04 DD step 25648999 load imb.: force 19.6% Step Time Lambda 25649000 512980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15800e+03 1.22551e+04 3.14815e+01 5.83238e+01 -9.11426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55833e+04 -1.53654e+04 -1.26588e+05 3.13052e+04 -9.52831e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 7.29776e+01 2.00314e-04 DD step 25649499 load imb.: force 20.4% Step Time Lambda 25649500 512990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06119e+03 1.19936e+04 3.32706e+01 9.74375e+01 -9.14513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39599e+04 -1.51885e+04 -1.25414e+05 3.13763e+04 -9.40380e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 -4.53428e+01 1.96242e-04 DD step 25649999 load imb.: force 19.4% Step Time Lambda 25650000 513000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23429e+03 1.21305e+04 4.64167e+01 5.21114e+01 -9.14977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40346e+04 -1.51451e+04 -1.25214e+05 3.09667e+04 -9.42474e+04 Temperature Pressure (bar) Constr. rmsd 2.96212e+02 9.18919e+00 1.86712e-04 DD step 25650499 load imb.: force 18.2% Step Time Lambda 25650500 513010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18321e+03 1.23182e+04 2.46225e+01 8.01655e+01 -9.11265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58025e+04 -1.54028e+04 -1.26726e+05 3.09288e+04 -9.57969e+04 Temperature Pressure (bar) Constr. rmsd 2.95849e+02 -5.17038e+00 1.87951e-04 DD step 25650999 load imb.: force 18.3% Step Time Lambda 25651000 513020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07268e+03 1.22136e+04 3.95876e+01 6.53776e+01 -9.11038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47772e+04 -1.52399e+04 -1.25730e+05 3.16917e+04 -9.40379e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 2.45913e-01 2.06864e-04 DD step 25651499 load imb.: force 21.3% Step Time Lambda 25651500 513030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08659e+03 1.24531e+04 2.76159e+01 6.66687e+01 -9.08905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53646e+04 -1.53210e+04 -1.25942e+05 3.09288e+04 -9.50133e+04 Temperature Pressure (bar) Constr. rmsd 2.95849e+02 3.96253e+01 2.04617e-04 DD step 25651999 load imb.: force 19.2% Step Time Lambda 25652000 513040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19208e+03 1.22591e+04 2.40698e+01 7.13751e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47612e+04 -1.52970e+04 -1.25526e+05 3.11898e+04 -9.43357e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 -8.88709e+01 1.83673e-04 DD step 25652499 load imb.: force 23.4% Step Time Lambda 25652500 513050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94534e+03 1.24044e+04 4.30991e+01 4.55806e+01 -9.10207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50062e+04 -1.52250e+04 -1.25813e+05 3.11459e+04 -9.46676e+04 Temperature Pressure (bar) Constr. rmsd 2.97925e+02 3.24373e+01 1.87761e-04 DD step 25652999 load imb.: force 16.9% Step Time Lambda 25653000 513060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23878e+03 1.25049e+04 4.24881e+01 5.24873e+01 -9.12468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50516e+04 -1.52124e+04 -1.25672e+05 3.13749e+04 -9.42973e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 8.71172e+01 2.01283e-04 DD step 25653499 load imb.: force 23.0% Step Time Lambda 25653500 513070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07747e+03 1.21433e+04 4.74443e+01 6.90655e+01 -9.14295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49989e+04 -1.52423e+04 -1.26333e+05 3.11019e+04 -9.52315e+04 Temperature Pressure (bar) Constr. rmsd 2.97505e+02 -1.47776e+02 1.87573e-04 DD step 25653999 load imb.: force 16.7% Step Time Lambda 25654000 513080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11861e+03 1.22198e+04 3.07054e+01 6.40437e+01 -9.13445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41588e+04 -1.51819e+04 -1.25252e+05 3.14889e+04 -9.37631e+04 Temperature Pressure (bar) Constr. rmsd 3.01207e+02 -3.03549e+01 2.02925e-04 DD step 25654499 load imb.: force 19.1% Step Time Lambda 25654500 513090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12637e+03 1.22080e+04 2.39991e+01 4.20490e+01 -9.16364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48751e+04 -1.53411e+04 -1.26452e+05 3.11987e+04 -9.52535e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 -5.47006e+01 1.89597e-04 DD step 25654999 load imb.: force 23.7% Step Time Lambda 25655000 513100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95017e+03 1.24865e+04 3.62752e+01 5.93158e+01 -9.11637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50214e+04 -1.52373e+04 -1.25890e+05 3.12484e+04 -9.46417e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 1.54011e+01 1.97682e-04 DD step 25655499 load imb.: force 19.9% Step Time Lambda 25655500 513110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16327e+03 1.23713e+04 3.50951e+01 6.61350e+01 -9.13679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48871e+04 -1.52916e+04 -1.25911e+05 3.13848e+04 -9.45260e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 -2.17350e+00 2.03714e-04 DD step 25655999 load imb.: force 21.6% Step Time Lambda 25656000 513120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11127e+03 1.20217e+04 3.40575e+01 5.26445e+01 -9.06151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51565e+04 -1.50063e+04 -1.25558e+05 3.14924e+04 -9.40659e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 2.73788e+01 2.01747e-04 DD step 25656499 load imb.: force 18.2% Step Time Lambda 25656500 513130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95032e+03 1.22170e+04 2.66604e+01 6.33039e+01 -9.09181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45224e+04 -1.51256e+04 -1.25309e+05 3.14142e+04 -9.38946e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 3.40251e+01 1.81743e-04 DD step 25656999 load imb.: force 16.0% Step Time Lambda 25657000 513140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02751e+03 1.21046e+04 3.08650e+01 6.06018e+01 -9.13107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44997e+04 -1.51483e+04 -1.25735e+05 3.11386e+04 -9.45966e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 1.27552e+02 1.98202e-04 DD step 25657499 load imb.: force 18.9% Step Time Lambda 25657500 513150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05039e+03 1.21563e+04 2.85472e+01 3.83108e+01 -9.08550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48302e+04 -1.52359e+04 -1.25648e+05 3.12214e+04 -9.44262e+04 Temperature Pressure (bar) Constr. rmsd 2.98648e+02 8.04784e+01 1.90511e-04 DD step 25657999 load imb.: force 20.6% Step Time Lambda 25658000 513160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95751e+03 1.21388e+04 2.37761e+01 4.74727e+01 -9.10644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46058e+04 -1.52475e+04 -1.25750e+05 3.09158e+04 -9.48344e+04 Temperature Pressure (bar) Constr. rmsd 2.95725e+02 -4.81900e+01 1.84004e-04 DD step 25658499 load imb.: force 24.7% Step Time Lambda 25658500 513170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14547e+03 1.23127e+04 1.39454e+01 6.93865e+01 -9.12157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45798e+04 -1.52569e+04 -1.25511e+05 3.17692e+04 -9.37418e+04 Temperature Pressure (bar) Constr. rmsd 3.03888e+02 1.16912e+01 1.93437e-04 DD step 25658999 load imb.: force 20.7% Step Time Lambda 25659000 513180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89813e+03 1.22528e+04 3.06735e+01 5.68471e+01 -9.05219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50673e+04 -1.53089e+04 -1.25660e+05 3.16500e+04 -9.40096e+04 Temperature Pressure (bar) Constr. rmsd 3.02748e+02 6.98317e+01 2.03878e-04 DD step 25659499 load imb.: force 18.6% Step Time Lambda 25659500 513190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94337e+03 1.23643e+04 3.41285e+01 7.32856e+01 -9.09413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49205e+04 -1.51238e+04 -1.25571e+05 3.17164e+04 -9.38542e+04 Temperature Pressure (bar) Constr. rmsd 3.03383e+02 -3.03405e+01 1.99087e-04 DD step 25659999 load imb.: force 23.6% Step Time Lambda 25660000 513200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18022e+03 1.24152e+04 2.35642e+01 5.92244e+01 -9.11263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52528e+04 -1.53828e+04 -1.26084e+05 3.15596e+04 -9.45242e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 1.38842e+01 2.08525e-04 DD step 25660499 load imb.: force 18.2% Step Time Lambda 25660500 513210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07815e+03 1.25764e+04 3.64413e+01 5.24348e+01 -9.05961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54396e+04 -1.52865e+04 -1.25579e+05 3.14522e+04 -9.41266e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 -1.45977e+01 1.95728e-04 DD step 25660999 load imb.: force 18.3% Step Time Lambda 25661000 513220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07617e+03 1.22646e+04 4.39300e+01 4.81841e+01 -9.10675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48747e+04 -1.53334e+04 -1.25843e+05 3.14778e+04 -9.43650e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 -8.04258e+01 1.91840e-04 DD step 25661499 load imb.: force 21.0% Step Time Lambda 25661500 513230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00794e+03 1.23992e+04 2.05667e+01 5.05680e+01 -9.06094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51564e+04 -1.53103e+04 -1.25598e+05 3.18098e+04 -9.37881e+04 Temperature Pressure (bar) Constr. rmsd 3.04276e+02 3.56293e+01 2.01076e-04 DD step 25661999 load imb.: force 17.7% Step Time Lambda 25662000 513240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98569e+03 1.21271e+04 3.60857e+01 5.77520e+01 -9.07738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46199e+04 -1.51693e+04 -1.25356e+05 3.12504e+04 -9.41059e+04 Temperature Pressure (bar) Constr. rmsd 2.98925e+02 -8.26174e+01 1.89093e-04 DD step 25662499 load imb.: force 23.3% Step Time Lambda 25662500 513250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11155e+03 1.23593e+04 2.53563e+01 8.00758e+01 -9.13916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49698e+04 -1.53541e+04 -1.26139e+05 3.12226e+04 -9.49167e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 -5.40567e+01 1.89336e-04 DD step 25662999 load imb.: force 24.8% Step Time Lambda 25663000 513260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98502e+03 1.22129e+04 1.47137e+01 7.11821e+01 -9.10689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40043e+04 -1.50666e+04 -1.24856e+05 3.16312e+04 -9.32248e+04 Temperature Pressure (bar) Constr. rmsd 3.02568e+02 3.34073e+01 1.96348e-04 DD step 25663499 load imb.: force 19.0% Step Time Lambda 25663500 513270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06276e+03 1.21936e+04 5.02591e+01 5.95901e+01 -9.10073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50762e+04 -1.52972e+04 -1.26014e+05 3.13492e+04 -9.46653e+04 Temperature Pressure (bar) Constr. rmsd 2.99871e+02 6.20306e+01 2.02985e-04 DD step 25663999 load imb.: force 20.8% Step Time Lambda 25664000 513280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05331e+03 1.23743e+04 3.44729e+01 5.20406e+01 -9.15470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51094e+04 -1.52339e+04 -1.26376e+05 3.12895e+04 -9.50867e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 7.93743e+01 2.10670e-04 DD step 25664499 load imb.: force 20.1% Step Time Lambda 25664500 513290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06459e+03 1.23104e+04 2.60083e+01 4.58771e+01 -9.07929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46084e+04 -1.50965e+04 -1.25051e+05 3.11822e+04 -9.38688e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 -6.26916e+01 1.90942e-04 DD step 25664999 load imb.: force 18.3% Step Time Lambda 25665000 513300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14521e+03 1.23861e+04 2.99611e+01 4.07685e+01 -9.08043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49158e+04 -1.53641e+04 -1.25482e+05 3.15086e+04 -9.39735e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 -3.60979e+00 1.89444e-04 DD step 25665499 load imb.: force 20.8% Step Time Lambda 25665500 513310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87486e+03 1.19867e+04 5.92548e+01 4.35484e+01 -9.17493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33178e+04 -1.49340e+04 -1.25037e+05 3.15867e+04 -9.34501e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 -2.68274e+01 1.99333e-04 DD step 25665999 load imb.: force 20.6% Step Time Lambda 25666000 513320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88219e+03 1.22295e+04 4.46820e+01 7.83696e+01 -9.08829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48241e+04 -1.51805e+04 -1.25653e+05 3.16870e+04 -9.39658e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 2.87809e+01 1.98541e-04 DD step 25666499 load imb.: force 18.4% Step Time Lambda 25666500 513330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97993e+03 1.23760e+04 3.34049e+01 6.65253e+01 -9.13703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49319e+04 -1.51706e+04 -1.26017e+05 3.14637e+04 -9.45532e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 7.55875e+01 1.90929e-04 DD step 25666999 load imb.: force 23.9% Step Time Lambda 25667000 513340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87433e+03 1.24164e+04 4.06925e+01 6.49054e+01 -9.14804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50110e+04 -1.51516e+04 -1.26247e+05 3.10578e+04 -9.51890e+04 Temperature Pressure (bar) Constr. rmsd 2.97082e+02 -1.25448e+01 2.00575e-04 DD step 25667499 load imb.: force 21.0% Step Time Lambda 25667500 513350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87330e+03 1.23507e+04 2.73037e+01 5.32499e+01 -9.08960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49743e+04 -1.52378e+04 -1.25803e+05 3.08042e+04 -9.49992e+04 Temperature Pressure (bar) Constr. rmsd 2.94658e+02 -4.68582e+01 1.94888e-04 DD step 25667999 load imb.: force 21.3% Step Time Lambda 25668000 513360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02958e+03 1.24755e+04 2.35367e+01 3.94494e+01 -9.16524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51546e+04 -1.52395e+04 -1.26478e+05 3.18633e+04 -9.46152e+04 Temperature Pressure (bar) Constr. rmsd 3.04788e+02 -2.32895e+01 2.00645e-04 DD step 25668499 load imb.: force 20.9% Step Time Lambda 25668500 513370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14429e+03 1.19288e+04 3.54920e+01 7.54156e+01 -9.10990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44365e+04 -1.51002e+04 -1.25452e+05 3.14263e+04 -9.40253e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 9.81811e+01 1.89220e-04 DD step 25668999 load imb.: force 21.5% Step Time Lambda 25669000 513380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00913e+03 1.23637e+04 3.25136e+01 7.18065e+01 -9.06383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49500e+04 -1.51490e+04 -1.25260e+05 3.16215e+04 -9.36386e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 2.49132e+01 1.89286e-04 DD step 25669499 load imb.: force 20.9% Step Time Lambda 25669500 513390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17427e+03 1.22749e+04 2.40497e+01 8.82876e+01 -9.09578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45952e+04 -1.53301e+04 -1.25322e+05 3.22141e+04 -9.31074e+04 Temperature Pressure (bar) Constr. rmsd 3.08144e+02 -6.96250e+01 2.01540e-04 DD step 25669999 load imb.: force 22.0% Step Time Lambda 25670000 513400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06308e+03 1.23732e+04 2.90956e+01 8.95906e+01 -9.15381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48615e+04 -1.53043e+04 -1.26149e+05 3.10254e+04 -9.51234e+04 Temperature Pressure (bar) Constr. rmsd 2.96773e+02 -2.19351e+01 1.96015e-04 DD step 25670499 load imb.: force 18.7% Step Time Lambda 25670500 513410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03501e+03 1.23056e+04 2.84097e+01 5.71112e+01 -9.13732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43437e+04 -1.51632e+04 -1.25454e+05 3.15569e+04 -9.38971e+04 Temperature Pressure (bar) Constr. rmsd 3.01857e+02 1.41174e+01 2.04115e-04 DD step 25670999 load imb.: force 20.1% Step Time Lambda 25671000 513420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11309e+03 1.24177e+04 2.96026e+01 7.49265e+01 -9.07807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52306e+04 -1.54767e+04 -1.25853e+05 3.12213e+04 -9.46313e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 -1.45308e+01 1.98948e-04 DD step 25671499 load imb.: force 19.9% Step Time Lambda 25671500 513430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12988e+03 1.23524e+04 2.13988e+01 3.92354e+01 -9.09343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46583e+04 -1.53644e+04 -1.25414e+05 3.14210e+04 -9.39931e+04 Temperature Pressure (bar) Constr. rmsd 3.00557e+02 -3.73916e+00 1.99580e-04 DD step 25671999 load imb.: force 22.7% Step Time Lambda 25672000 513440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88553e+03 1.23721e+04 2.07403e+01 7.01348e+01 -9.05882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46768e+04 -1.52544e+04 -1.25171e+05 3.13349e+04 -9.38359e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 -1.21777e+02 1.95791e-04 DD step 25672499 load imb.: force 19.5% Step Time Lambda 25672500 513450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11028e+03 1.20850e+04 3.06719e+01 5.73663e+01 -9.07214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48506e+04 -1.51095e+04 -1.25398e+05 3.10919e+04 -9.43063e+04 Temperature Pressure (bar) Constr. rmsd 2.97410e+02 3.75550e+01 1.94063e-04 DD step 25672999 load imb.: force 19.3% Step Time Lambda 25673000 513460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41804e+03 1.24558e+04 3.92836e+01 5.10503e+01 -9.10520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51656e+04 -1.54656e+04 -1.25719e+05 3.15915e+04 -9.41276e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 -1.06907e+01 1.97244e-04 DD step 25673499 load imb.: force 16.9% Step Time Lambda 25673500 513470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13007e+03 1.21593e+04 3.82622e+01 8.19451e+01 -9.07885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46484e+04 -1.52600e+04 -1.25287e+05 3.11350e+04 -9.41524e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 2.05999e+01 1.96525e-04 DD step 25673999 load imb.: force 19.3% Step Time Lambda 25674000 513480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78900e+03 1.21541e+04 1.87443e+01 4.91436e+01 -9.08148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44954e+04 -1.51153e+04 -1.25415e+05 3.19103e+04 -9.35042e+04 Temperature Pressure (bar) Constr. rmsd 3.05238e+02 -4.95957e+01 1.98842e-04 DD step 25674499 load imb.: force 17.7% Step Time Lambda 25674500 513490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99697e+03 1.24850e+04 1.89279e+01 7.07078e+01 -9.09326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53413e+04 -1.54824e+04 -1.26185e+05 3.14902e+04 -9.46946e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 5.93989e+01 1.97290e-04 DD step 25674999 load imb.: force 17.5% Step Time Lambda 25675000 513500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91803e+03 1.21752e+04 4.29440e+01 6.82734e+01 -9.09532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49160e+04 -1.51308e+04 -1.25796e+05 3.10790e+04 -9.47166e+04 Temperature Pressure (bar) Constr. rmsd 2.97286e+02 1.64059e+02 1.97779e-04 DD step 25675499 load imb.: force 18.6% Step Time Lambda 25675500 513510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11673e+03 1.20168e+04 2.81958e+01 5.75735e+01 -9.08383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48600e+04 -1.52870e+04 -1.25766e+05 3.11870e+04 -9.45790e+04 Temperature Pressure (bar) Constr. rmsd 2.98319e+02 -4.97093e+01 1.95274e-04 DD step 25675999 load imb.: force 20.0% Step Time Lambda 25676000 513520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02872e+03 1.20187e+04 2.77362e+01 5.50540e+01 -9.10065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43711e+04 -1.51729e+04 -1.25420e+05 3.13423e+04 -9.40780e+04 Temperature Pressure (bar) Constr. rmsd 2.99804e+02 -8.20172e+01 1.99957e-04 DD step 25676499 load imb.: force 17.6% Step Time Lambda 25676500 513530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07584e+03 1.22866e+04 3.04015e+01 7.23154e+01 -9.18404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48137e+04 -1.53166e+04 -1.26506e+05 3.14340e+04 -9.50716e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 -6.94606e+01 1.99494e-04 DD step 25676999 load imb.: force 20.9% Step Time Lambda 25677000 513540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07972e+03 1.20583e+04 3.76942e+01 5.20630e+01 -9.12818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44342e+04 -1.52651e+04 -1.25753e+05 3.16958e+04 -9.40576e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 7.54657e+01 1.92529e-04 DD step 25677499 load imb.: force 17.7% Step Time Lambda 25677500 513550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13168e+03 1.24593e+04 3.39573e+01 7.13044e+01 -9.15614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53516e+04 -1.54399e+04 -1.26657e+05 3.13476e+04 -9.53090e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 -5.33039e+01 2.04785e-04 DD step 25677999 load imb.: force 21.2% Step Time Lambda 25678000 513560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82594e+03 1.23625e+04 3.30908e+01 5.06246e+01 -9.13769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47621e+04 -1.51764e+04 -1.26043e+05 3.13374e+04 -9.47058e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 -7.56602e+01 1.83505e-04 DD step 25678499 load imb.: force 23.9% Step Time Lambda 25678500 513570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07323e+03 1.23514e+04 2.60196e+01 4.96948e+01 -9.14727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50328e+04 -1.53331e+04 -1.26338e+05 3.15135e+04 -9.48247e+04 Temperature Pressure (bar) Constr. rmsd 3.01442e+02 -3.87257e+01 1.89741e-04 DD step 25678999 load imb.: force 21.6% Step Time Lambda 25679000 513580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93043e+03 1.21716e+04 3.68555e+01 6.33718e+01 -9.04370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45290e+04 -1.51417e+04 -1.24905e+05 3.20012e+04 -9.29042e+04 Temperature Pressure (bar) Constr. rmsd 3.06107e+02 1.41126e+01 1.99380e-04 DD step 25679499 load imb.: force 16.7% Step Time Lambda 25679500 513590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90336e+03 1.24881e+04 3.84236e+01 4.68706e+01 -9.10934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45954e+04 -1.51979e+04 -1.25410e+05 3.11625e+04 -9.42476e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 4.96374e+01 1.97261e-04 DD step 25679999 load imb.: force 18.4% Step Time Lambda 25680000 513600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22122e+03 1.23299e+04 3.45283e+01 5.70336e+01 -9.11856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46483e+04 -1.54272e+04 -1.25618e+05 3.14504e+04 -9.41681e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 -6.17169e+01 1.94468e-04 DD step 25680499 load imb.: force 17.3% Step Time Lambda 25680500 513610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05649e+03 1.21766e+04 1.75353e+01 7.52708e+01 -9.11059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48638e+04 -1.52491e+04 -1.25893e+05 3.15609e+04 -9.43321e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 5.90899e+01 1.92089e-04 DD step 25680999 load imb.: force 19.8% Step Time Lambda 25681000 513620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10499e+03 1.23719e+04 4.09600e+01 6.28788e+01 -9.12776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47364e+04 -1.52923e+04 -1.25726e+05 3.11812e+04 -9.45444e+04 Temperature Pressure (bar) Constr. rmsd 2.98263e+02 3.38248e+00 1.97184e-04 DD step 25681499 load imb.: force 19.0% Step Time Lambda 25681500 513630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15142e+03 1.23689e+04 4.15649e+01 9.09154e+01 -9.12236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49856e+04 -1.53297e+04 -1.25886e+05 3.13818e+04 -9.45043e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 -5.77402e+01 2.01910e-04 DD step 25681999 load imb.: force 22.3% Step Time Lambda 25682000 513640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05014e+03 1.22308e+04 2.61837e+01 6.32180e+01 -9.10779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48745e+04 -1.53759e+04 -1.25958e+05 3.16750e+04 -9.42830e+04 Temperature Pressure (bar) Constr. rmsd 3.02987e+02 4.74101e+00 1.99121e-04 DD step 25682499 load imb.: force 21.2% Step Time Lambda 25682500 513650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00797e+03 1.24932e+04 3.25211e+01 7.51137e+01 -9.04987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49420e+04 -1.54415e+04 -1.25273e+05 3.14664e+04 -9.38070e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 3.38364e+00 2.03473e-04 DD step 25682999 load imb.: force 22.1% Step Time Lambda 25683000 513660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13617e+03 1.24357e+04 4.69014e+01 4.92501e+01 -9.11813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49052e+04 -1.52859e+04 -1.25704e+05 3.13902e+04 -9.43141e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 2.44129e+01 1.96157e-04 DD step 25683499 load imb.: force 22.0% Step Time Lambda 25683500 513670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18362e+03 1.24059e+04 3.27333e+01 8.63133e+01 -9.09069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49930e+04 -1.54102e+04 -1.25602e+05 3.11944e+04 -9.44072e+04 Temperature Pressure (bar) Constr. rmsd 2.98389e+02 -7.04092e+00 1.94427e-04 DD step 25683999 load imb.: force 22.0% Step Time Lambda 25684000 513680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13989e+03 1.21339e+04 2.47961e+01 8.76066e+01 -9.12159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48439e+04 -1.53148e+04 -1.25988e+05 3.14542e+04 -9.45342e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 -9.98516e+00 2.02874e-04 DD step 25684499 load imb.: force 22.7% Step Time Lambda 25684500 513690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07498e+03 1.25116e+04 2.72449e+01 6.80362e+01 -9.12208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48493e+04 -1.53473e+04 -1.25735e+05 3.15059e+04 -9.42295e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 1.29613e+01 2.03202e-04 DD step 25684999 load imb.: force 23.4% Step Time Lambda 25685000 513700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97867e+03 1.20515e+04 1.74821e+01 7.63575e+01 -9.03454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42697e+04 -1.50871e+04 -1.24578e+05 3.17343e+04 -9.28438e+04 Temperature Pressure (bar) Constr. rmsd 3.03554e+02 3.79532e+01 2.01587e-04 DD step 25685499 load imb.: force 19.8% Step Time Lambda 25685500 513710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04040e+03 1.21983e+04 3.10249e+01 7.91843e+01 -9.07039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46763e+04 -1.52459e+04 -1.25277e+05 3.12996e+04 -9.39775e+04 Temperature Pressure (bar) Constr. rmsd 2.99396e+02 -4.90051e+00 1.88505e-04 DD step 25685999 load imb.: force 17.4% Step Time Lambda 25686000 513720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89071e+03 1.22356e+04 2.67609e+01 5.47603e+01 -9.12721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52450e+04 -1.52044e+04 -1.26514e+05 3.16137e+04 -9.48999e+04 Temperature Pressure (bar) Constr. rmsd 3.02400e+02 -7.08450e+01 1.95233e-04 DD step 25686499 load imb.: force 18.6% Step Time Lambda 25686500 513730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02970e+03 1.23041e+04 4.14552e+01 5.61443e+01 -9.05991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51096e+04 -1.52988e+04 -1.25576e+05 3.13666e+04 -9.42095e+04 Temperature Pressure (bar) Constr. rmsd 3.00037e+02 -3.94890e+01 1.84893e-04 DD step 25686999 load imb.: force 25.1% Step Time Lambda 25687000 513740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90760e+03 1.23984e+04 2.24961e+01 9.39229e+01 -9.08002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50615e+04 -1.53554e+04 -1.25795e+05 3.12420e+04 -9.45527e+04 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 -5.39916e+01 1.89105e-04 DD step 25687499 load imb.: force 19.1% Step Time Lambda 25687500 513750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13563e+03 1.23664e+04 2.73197e+01 4.64978e+01 -9.13162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49336e+04 -1.52725e+04 -1.25946e+05 3.14627e+04 -9.44837e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 -1.81448e+01 1.95821e-04 DD step 25687999 load imb.: force 20.6% Step Time Lambda 25688000 513760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99858e+03 1.20469e+04 2.23974e+01 8.50783e+01 -9.08087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44966e+04 -1.52117e+04 -1.25364e+05 3.13991e+04 -9.39650e+04 Temperature Pressure (bar) Constr. rmsd 3.00348e+02 -7.37085e+00 1.99828e-04 DD step 25688499 load imb.: force 21.0% Step Time Lambda 25688500 513770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91212e+03 1.22180e+04 2.87204e+01 6.26005e+01 -9.07891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44570e+04 -1.51415e+04 -1.25166e+05 3.13187e+04 -9.38475e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 -1.12806e+01 2.00099e-04 DD step 25688999 load imb.: force 23.0% Step Time Lambda 25689000 513780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26373e+03 1.21007e+04 2.42375e+01 7.19315e+01 -9.09751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44160e+04 -1.51998e+04 -1.25130e+05 3.14077e+04 -9.37226e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 -1.03182e+02 1.88224e-04 DD step 25689499 load imb.: force 20.3% Step Time Lambda 25689500 513790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02753e+03 1.21065e+04 3.01326e+01 5.80498e+01 -9.14615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41112e+04 -1.51367e+04 -1.25487e+05 3.10971e+04 -9.43900e+04 Temperature Pressure (bar) Constr. rmsd 2.97459e+02 -3.32763e+01 1.89802e-04 DD step 25689999 load imb.: force 22.2% Step Time Lambda 25690000 513800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15841e+03 1.19708e+04 2.19639e+01 7.13734e+01 -9.07012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44760e+04 -1.51851e+04 -1.25140e+05 3.15226e+04 -9.36172e+04 Temperature Pressure (bar) Constr. rmsd 3.01529e+02 6.68995e+01 2.01294e-04 DD step 25690499 load imb.: force 20.4% Step Time Lambda 25690500 513810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12918e+03 1.22105e+04 3.50791e+01 6.56556e+01 -9.16408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45655e+04 -1.52642e+04 -1.26030e+05 3.14089e+04 -9.46211e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 2.24015e+01 1.92317e-04 DD step 25690999 load imb.: force 20.2% Step Time Lambda 25691000 513820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17940e+03 1.24903e+04 4.00480e+01 6.36892e+01 -9.08853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55518e+04 -1.53942e+04 -1.26058e+05 3.09169e+04 -9.51410e+04 Temperature Pressure (bar) Constr. rmsd 2.95735e+02 6.29801e+01 1.91340e-04 DD step 25691499 load imb.: force 20.2% Step Time Lambda 25691500 513830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18132e+03 1.25360e+04 2.82829e+01 6.61050e+01 -9.14325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52861e+04 -1.53553e+04 -1.26262e+05 3.12847e+04 -9.49775e+04 Temperature Pressure (bar) Constr. rmsd 2.99254e+02 -4.19859e+01 1.93468e-04 DD step 25691999 load imb.: force 18.5% Step Time Lambda 25692000 513840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09936e+03 1.22275e+04 3.71071e+01 5.83393e+01 -9.10081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51185e+04 -1.53700e+04 -1.26074e+05 3.12652e+04 -9.48092e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 3.84451e+01 1.87138e-04 DD step 25692499 load imb.: force 17.6% Step Time Lambda 25692500 513850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91534e+03 1.22975e+04 5.19386e+01 6.45219e+01 -9.10407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49460e+04 -1.52799e+04 -1.25937e+05 3.18651e+04 -9.40721e+04 Temperature Pressure (bar) Constr. rmsd 3.04805e+02 4.64576e+01 1.96789e-04 DD step 25692999 load imb.: force 19.6% Step Time Lambda 25693000 513860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94189e+03 1.22385e+04 3.74195e+01 4.73164e+01 -9.09811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48155e+04 -1.52403e+04 -1.25772e+05 3.15976e+04 -9.41741e+04 Temperature Pressure (bar) Constr. rmsd 3.02246e+02 -3.11588e+01 1.92726e-04 DD step 25693499 load imb.: force 19.4% Step Time Lambda 25693500 513870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05683e+03 1.24478e+04 2.40102e+01 4.34915e+01 -9.07537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45363e+04 -1.53846e+04 -1.25103e+05 3.08220e+04 -9.42805e+04 Temperature Pressure (bar) Constr. rmsd 2.94828e+02 -1.50859e+02 1.81398e-04 DD step 25693999 load imb.: force 16.6% Step Time Lambda 25694000 513880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03080e+03 1.24645e+04 2.67186e+01 8.95256e+01 -9.14578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52397e+04 -1.52324e+04 -1.26318e+05 3.16619e+04 -9.46565e+04 Temperature Pressure (bar) Constr. rmsd 3.02861e+02 -8.65708e+01 1.94954e-04 DD step 25694499 load imb.: force 21.3% Step Time Lambda 25694500 513890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15711e+03 1.23575e+04 2.99119e+01 7.12151e+01 -9.13727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51839e+04 -1.52469e+04 -1.26188e+05 3.15569e+04 -9.46308e+04 Temperature Pressure (bar) Constr. rmsd 3.01857e+02 6.92067e+01 1.93675e-04 DD step 25694999 load imb.: force 20.3% Step Time Lambda 25695000 513900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10142e+03 1.25048e+04 3.90979e+01 6.20822e+01 -9.09207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49078e+04 -1.53909e+04 -1.25512e+05 3.10457e+04 -9.44662e+04 Temperature Pressure (bar) Constr. rmsd 2.96967e+02 -1.33894e+02 1.97880e-04 DD step 25695499 load imb.: force 17.6% Step Time Lambda 25695500 513910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11363e+03 1.19493e+04 3.06000e+01 5.43542e+01 -9.14756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41004e+04 -1.52142e+04 -1.25642e+05 3.16329e+04 -9.40095e+04 Temperature Pressure (bar) Constr. rmsd 3.02584e+02 -1.86366e+01 1.88757e-04 DD step 25695999 load imb.: force 22.8% Step Time Lambda 25696000 513920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96287e+03 1.24578e+04 2.38984e+01 7.05674e+01 -9.13389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50738e+04 -1.53743e+04 -1.26272e+05 3.14919e+04 -9.47799e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 -1.33809e+02 2.02892e-04 DD step 25696499 load imb.: force 23.4% Step Time Lambda 25696500 513930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00261e+03 1.22892e+04 3.30057e+01 5.43735e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46319e+04 -1.52332e+04 -1.25569e+05 3.07526e+04 -9.48159e+04 Temperature Pressure (bar) Constr. rmsd 2.94164e+02 -4.25225e+01 1.86162e-04 DD step 25696999 load imb.: force 19.9% Step Time Lambda 25697000 513940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90560e+03 1.21620e+04 2.29110e+01 4.99951e+01 -9.09960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40544e+04 -1.50480e+04 -1.24958e+05 3.12889e+04 -9.36691e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 -4.51698e+01 2.07341e-04 DD step 25697499 load imb.: force 21.0% Step Time Lambda 25697500 513950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07523e+03 1.23074e+04 3.84859e+01 5.50866e+01 -9.10026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49879e+04 -1.52516e+04 -1.25766e+05 3.17137e+04 -9.40523e+04 Temperature Pressure (bar) Constr. rmsd 3.03357e+02 7.55743e+01 2.05307e-04 DD step 25697999 load imb.: force 21.4% Step Time Lambda 25698000 513960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12597e+03 1.23190e+04 4.94336e+01 5.02084e+01 -9.16894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50493e+04 -1.53843e+04 -1.26578e+05 3.18151e+04 -9.47632e+04 Temperature Pressure (bar) Constr. rmsd 3.04327e+02 6.32368e+01 2.02739e-04 DD step 25698499 load imb.: force 20.7% Step Time Lambda 25698500 513970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12350e+03 1.22639e+04 4.15749e+01 8.50746e+01 -9.16827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51284e+04 -1.53287e+04 -1.26626e+05 3.14927e+04 -9.51330e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 -3.18983e+01 1.94364e-04 DD step 25698999 load imb.: force 18.1% Step Time Lambda 25699000 513980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05361e+03 1.21010e+04 4.33082e+01 6.55515e+01 -9.13490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49091e+04 -1.52097e+04 -1.26204e+05 3.17758e+04 -9.44286e+04 Temperature Pressure (bar) Constr. rmsd 3.03951e+02 -8.41294e+01 2.06587e-04 DD step 25699499 load imb.: force 22.1% Step Time Lambda 25699500 513990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02967e+03 1.22048e+04 4.64472e+01 6.20191e+01 -9.06927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42469e+04 -1.51933e+04 -1.24790e+05 3.14915e+04 -9.32984e+04 Temperature Pressure (bar) Constr. rmsd 3.01232e+02 -2.43611e+01 1.96471e-04 DD step 25699999 load imb.: force 19.3% Step Time Lambda 25700000 514000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96626e+03 1.25654e+04 2.62160e+01 9.92088e+01 -9.08916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52449e+04 -1.53428e+04 -1.25822e+05 3.17814e+04 -9.40409e+04 Temperature Pressure (bar) Constr. rmsd 3.04004e+02 2.33454e+01 1.94350e-04 DD step 25700499 load imb.: force 21.3% Step Time Lambda 25700500 514010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03525e+03 1.24167e+04 3.91345e+01 7.43492e+01 -9.06992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49307e+04 -1.53389e+04 -1.25403e+05 3.12954e+04 -9.41079e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 -5.95168e+01 1.93250e-04 Writing checkpoint, step 25700745 at Fri Nov 28 05:47:35 2014 DD step 25700999 load imb.: force 20.0% Step Time Lambda 25701000 514020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95190e+03 1.21539e+04 2.25988e+01 7.71864e+01 -9.06597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42880e+04 -1.50363e+04 -1.24778e+05 3.13967e+04 -9.33817e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 1.23940e+02 1.92159e-04 DD step 25701499 load imb.: force 22.5% Step Time Lambda 25701500 514030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08591e+03 1.20815e+04 2.90361e+01 6.19307e+01 -9.11677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38385e+04 -1.51219e+04 -1.24870e+05 3.15166e+04 -9.33531e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 -1.28466e+02 1.85008e-04 DD step 25701999 load imb.: force 21.3% Step Time Lambda 25702000 514040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11997e+03 1.24403e+04 4.58855e+01 7.66278e+01 -9.11156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50643e+04 -1.54104e+04 -1.25908e+05 3.10046e+04 -9.49029e+04 Temperature Pressure (bar) Constr. rmsd 2.96574e+02 -2.71569e+01 2.00200e-04 DD step 25702499 load imb.: force 20.9% Step Time Lambda 25702500 514050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18779e+03 1.22213e+04 4.31843e+01 6.64655e+01 -9.10460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54629e+04 -1.52761e+04 -1.26266e+05 3.13699e+04 -9.48963e+04 Temperature Pressure (bar) Constr. rmsd 3.00068e+02 2.92034e+01 1.96253e-04 DD step 25702999 load imb.: force 20.7% Step Time Lambda 25703000 514060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96727e+03 1.23414e+04 4.64385e+01 5.41951e+01 -9.13301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52269e+04 -1.53511e+04 -1.26499e+05 3.13621e+04 -9.51367e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 6.77081e+01 2.04435e-04 DD step 25703499 load imb.: force 16.1% Step Time Lambda 25703500 514070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01514e+03 1.22737e+04 3.20750e+01 8.37157e+01 -9.09860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50841e+04 -1.52493e+04 -1.25915e+05 3.15480e+04 -9.43667e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 6.45285e+01 1.94150e-04 DD step 25703999 load imb.: force 19.5% Step Time Lambda 25704000 514080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99221e+03 1.21643e+04 3.17692e+01 6.36540e+01 -9.13458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47213e+04 -1.50419e+04 -1.25857e+05 3.16030e+04 -9.42542e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 -1.78426e+01 1.91514e-04 DD step 25704499 load imb.: force 19.0% Step Time Lambda 25704500 514090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02452e+03 1.20942e+04 3.30044e+01 5.88091e+01 -9.11068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42282e+04 -1.52272e+04 -1.25352e+05 3.14043e+04 -9.39474e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 3.55251e+00 1.85051e-04 DD step 25704999 load imb.: force 19.3% Step Time Lambda 25705000 514100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02209e+03 1.21738e+04 2.37811e+01 6.32709e+01 -9.09595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42817e+04 -1.52294e+04 -1.25188e+05 3.11703e+04 -9.40174e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 -5.53976e+00 2.03859e-04 DD step 25705499 load imb.: force 20.5% Step Time Lambda 25705500 514110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05452e+03 1.23247e+04 2.95766e+01 7.21095e+01 -9.12339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53734e+04 -1.52971e+04 -1.26424e+05 3.13404e+04 -9.50832e+04 Temperature Pressure (bar) Constr. rmsd 2.99786e+02 -2.02092e+01 1.96281e-04 DD step 25705999 load imb.: force 21.2% Step Time Lambda 25706000 514120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20769e+03 1.23073e+04 3.63007e+01 7.49986e+01 -9.08789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50276e+04 -1.52568e+04 -1.25537e+05 3.13910e+04 -9.41459e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 -1.12853e+01 2.01331e-04 DD step 25706499 load imb.: force 18.1% Step Time Lambda 25706500 514130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99717e+03 1.22671e+04 5.18037e+01 6.70694e+01 -9.06753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44072e+04 -1.51765e+04 -1.24876e+05 3.23002e+04 -9.25756e+04 Temperature Pressure (bar) Constr. rmsd 3.08967e+02 2.41615e+00 1.96702e-04 DD step 25706999 load imb.: force 22.6% Step Time Lambda 25707000 514140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04297e+03 1.22322e+04 3.78087e+01 7.36053e+01 -9.09116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46146e+04 -1.52024e+04 -1.25342e+05 3.15572e+04 -9.37848e+04 Temperature Pressure (bar) Constr. rmsd 3.01860e+02 9.35165e+00 2.11525e-04 DD step 25707499 load imb.: force 19.8% Step Time Lambda 25707500 514150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06213e+03 1.20654e+04 5.54961e+01 7.13090e+01 -9.12612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45408e+04 -1.51516e+04 -1.25699e+05 3.16669e+04 -9.40323e+04 Temperature Pressure (bar) Constr. rmsd 3.02910e+02 3.53127e+01 1.99496e-04 DD step 25707999 load imb.: force 19.0% Step Time Lambda 25708000 514160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03774e+03 1.21425e+04 3.72179e+01 9.85510e+01 -9.09611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53698e+04 -1.52327e+04 -1.26248e+05 3.11635e+04 -9.50842e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 1.09291e+02 1.84897e-04 DD step 25708499 load imb.: force 20.1% Step Time Lambda 25708500 514170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00539e+03 1.22156e+04 2.53309e+01 7.94852e+01 -9.08171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47816e+04 -1.52702e+04 -1.25543e+05 3.14968e+04 -9.40463e+04 Temperature Pressure (bar) Constr. rmsd 3.01283e+02 7.72656e+01 1.89383e-04 DD step 25708999 load imb.: force 18.3% Step Time Lambda 25709000 514180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27631e+03 1.23319e+04 2.53469e+01 8.53559e+01 -9.09537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44141e+04 -1.52636e+04 -1.24912e+05 3.17827e+04 -9.31297e+04 Temperature Pressure (bar) Constr. rmsd 3.04017e+02 -5.43331e+01 1.93396e-04 DD step 25709499 load imb.: force 20.6% Step Time Lambda 25709500 514190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02474e+03 1.20856e+04 1.93839e+01 5.20402e+01 -9.12142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44984e+04 -1.52459e+04 -1.25777e+05 3.16002e+04 -9.41766e+04 Temperature Pressure (bar) Constr. rmsd 3.02272e+02 7.22364e+01 1.95591e-04 DD step 25709999 load imb.: force 22.5% Step Time Lambda 25710000 514200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01872e+03 1.22622e+04 2.89332e+01 8.79533e+01 -9.11098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47147e+04 -1.53128e+04 -1.25739e+05 3.15901e+04 -9.41494e+04 Temperature Pressure (bar) Constr. rmsd 3.02175e+02 -1.34441e+02 1.96420e-04 DD step 25710499 load imb.: force 21.3% Step Time Lambda 25710500 514210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86805e+03 1.21750e+04 2.36440e+01 7.71507e+01 -9.09822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45490e+04 -1.52650e+04 -1.25652e+05 3.16951e+04 -9.39573e+04 Temperature Pressure (bar) Constr. rmsd 3.03179e+02 -7.57128e+01 1.92350e-04 DD step 25710999 load imb.: force 21.3% Step Time Lambda 25711000 514220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12177e+03 1.20777e+04 3.35875e+01 4.46219e+01 -9.11365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47145e+04 -1.51446e+04 -1.25718e+05 3.16241e+04 -9.40939e+04 Temperature Pressure (bar) Constr. rmsd 3.02500e+02 9.11771e+01 1.96795e-04 DD step 25711499 load imb.: force 19.9% Step Time Lambda 25711500 514230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06165e+03 1.23658e+04 2.86298e+01 6.29271e+01 -9.07939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49685e+04 -1.52514e+04 -1.25495e+05 3.11188e+04 -9.43759e+04 Temperature Pressure (bar) Constr. rmsd 2.97667e+02 -1.63026e+01 2.07443e-04 DD step 25711999 load imb.: force 20.2% Step Time Lambda 25712000 514240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05969e+03 1.21775e+04 3.40687e+01 5.26902e+01 -9.13344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42035e+04 -1.51440e+04 -1.25358e+05 3.14807e+04 -9.38772e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 -5.49483e+01 1.99622e-04 DD step 25712499 load imb.: force 20.5% Step Time Lambda 25712500 514250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98496e+03 1.20025e+04 3.36371e+01 5.31703e+01 -9.08993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43227e+04 -1.50613e+04 -1.25209e+05 3.11211e+04 -9.40879e+04 Temperature Pressure (bar) Constr. rmsd 2.97689e+02 1.02845e+02 1.99187e-04 DD step 25712999 load imb.: force 17.6% Step Time Lambda 25713000 514260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89394e+03 1.22237e+04 4.60036e+01 4.55847e+01 -9.11658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48001e+04 -1.52312e+04 -1.25988e+05 3.12947e+04 -9.46931e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 1.01026e+00 1.98087e-04 DD step 25713499 load imb.: force 18.3% Step Time Lambda 25713500 514270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17487e+03 1.24670e+04 2.02525e+01 6.04847e+01 -9.07604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50667e+04 -1.54556e+04 -1.25560e+05 3.14643e+04 -9.40959e+04 Temperature Pressure (bar) Constr. rmsd 3.00971e+02 -4.01762e+01 1.98510e-04 DD step 25713999 load imb.: force 20.5% Step Time Lambda 25714000 514280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20715e+03 1.21989e+04 2.96187e+01 6.84374e+01 -9.11411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44463e+04 -1.52852e+04 -1.25368e+05 3.17459e+04 -9.36224e+04 Temperature Pressure (bar) Constr. rmsd 3.03665e+02 5.76796e+01 1.97836e-04 DD step 25714499 load imb.: force 22.2% Step Time Lambda 25714500 514290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13804e+03 1.23166e+04 2.51509e+01 5.26921e+01 -9.10963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45216e+04 -1.52930e+04 -1.25378e+05 3.14512e+04 -9.39272e+04 Temperature Pressure (bar) Constr. rmsd 3.00846e+02 4.95702e+00 1.97436e-04 DD step 25714999 load imb.: force 19.2% Step Time Lambda 25715000 514300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88450e+03 1.24567e+04 4.46980e+01 5.14697e+01 -9.04563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50360e+04 -1.53864e+04 -1.25441e+05 3.16021e+04 -9.38392e+04 Temperature Pressure (bar) Constr. rmsd 3.02289e+02 -8.43737e+01 2.05981e-04 DD step 25715499 load imb.: force 22.5% Step Time Lambda 25715500 514310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13366e+03 1.21579e+04 2.92070e+01 7.88192e+01 -9.11113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46442e+04 -1.51802e+04 -1.25536e+05 3.13901e+04 -9.41459e+04 Temperature Pressure (bar) Constr. rmsd 3.00262e+02 8.78959e+01 2.13751e-04 DD step 25715999 load imb.: force 17.1% Step Time Lambda 25716000 514320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09039e+03 1.23334e+04 4.96759e+01 5.98786e+01 -9.07042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50421e+04 -1.52206e+04 -1.25434e+05 3.16017e+04 -9.38318e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 -3.63385e+01 1.90181e-04 DD step 25716499 load imb.: force 20.3% Step Time Lambda 25716500 514330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00353e+03 1.24042e+04 4.37364e+01 4.50100e+01 -9.11400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51028e+04 -1.52889e+04 -1.26035e+05 3.13185e+04 -9.47166e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 -5.61319e+00 1.88971e-04 DD step 25716999 load imb.: force 21.9% Step Time Lambda 25717000 514340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78480e+03 1.20431e+04 3.29641e+01 5.86519e+01 -9.10758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44799e+04 -1.51234e+04 -1.25760e+05 3.12569e+04 -9.45028e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 -2.90055e+01 2.02362e-04 DD step 25717499 load imb.: force 19.1% Step Time Lambda 25717500 514350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20365e+03 1.22453e+04 3.01373e+01 8.18073e+01 -9.07815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43802e+04 -1.52394e+04 -1.24840e+05 3.12813e+04 -9.35590e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 -1.91071e+01 1.89985e-04 DD step 25717999 load imb.: force 18.6% Step Time Lambda 25718000 514360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22691e+03 1.23057e+04 2.54557e+01 3.47182e+01 -9.18574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46476e+04 -1.53956e+04 -1.26308e+05 3.14347e+04 -9.48732e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 -2.21340e+01 1.87511e-04 DD step 25718499 load imb.: force 19.0% Step Time Lambda 25718500 514370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13567e+03 1.23437e+04 3.76489e+01 7.01063e+01 -9.07626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51828e+04 -1.52371e+04 -1.25595e+05 3.15312e+04 -9.40641e+04 Temperature Pressure (bar) Constr. rmsd 3.01611e+02 -7.22086e+00 1.83414e-04 DD step 25718999 load imb.: force 21.0% Step Time Lambda 25719000 514380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12096e+03 1.22345e+04 2.11254e+01 7.10969e+01 -9.08114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48872e+04 -1.53665e+04 -1.25617e+05 3.14313e+04 -9.41861e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 4.65445e+01 1.93219e-04 DD step 25719499 load imb.: force 18.7% Step Time Lambda 25719500 514390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99640e+03 1.24227e+04 3.79544e+01 5.88102e+01 -9.11151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49990e+04 -1.53758e+04 -1.25974e+05 3.10400e+04 -9.49341e+04 Temperature Pressure (bar) Constr. rmsd 2.96912e+02 -9.47576e+01 1.95466e-04 DD step 25719999 load imb.: force 19.3% Step Time Lambda 25720000 514400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17901e+03 1.20634e+04 2.75662e+01 6.44929e+01 -9.12279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45783e+04 -1.53461e+04 -1.25818e+05 3.14315e+04 -9.43863e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 5.35252e+01 2.05223e-04 DD step 25720499 load imb.: force 25.8% Step Time Lambda 25720500 514410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03344e+03 1.25046e+04 2.31153e+01 8.13068e+01 -9.07736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49927e+04 -1.51712e+04 -1.25295e+05 3.14113e+04 -9.38838e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 -2.11414e+01 2.04065e-04 DD step 25720999 load imb.: force 20.1% Step Time Lambda 25721000 514420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95181e+03 1.23624e+04 3.56527e+01 7.68459e+01 -9.07843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51692e+04 -1.54776e+04 -1.26004e+05 3.15440e+04 -9.44604e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 -2.88430e+01 1.94604e-04 DD step 25721499 load imb.: force 25.6% Step Time Lambda 25721500 514430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95978e+03 1.23211e+04 3.37510e+01 3.79226e+01 -9.06699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47513e+04 -1.52909e+04 -1.25359e+05 3.15111e+04 -9.38484e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 -4.43406e+01 1.96327e-04 DD step 25721999 load imb.: force 19.9% Step Time Lambda 25722000 514440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93964e+03 1.23825e+04 4.80160e+01 8.43206e+01 -9.12952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49356e+04 -1.52140e+04 -1.25990e+05 3.10524e+04 -9.49379e+04 Temperature Pressure (bar) Constr. rmsd 2.97031e+02 -3.61283e+01 2.07401e-04 DD step 25722499 load imb.: force 20.1% Step Time Lambda 25722500 514450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97440e+03 1.24817e+04 2.66499e+01 4.66452e+01 -9.09629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45865e+04 -1.53339e+04 -1.25354e+05 3.09262e+04 -9.44277e+04 Temperature Pressure (bar) Constr. rmsd 2.95825e+02 -3.52648e+01 1.94253e-04 DD step 25722999 load imb.: force 19.0% Step Time Lambda 25723000 514460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23423e+03 1.22471e+04 3.99416e+01 6.40444e+01 -9.14218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52775e+04 -1.53567e+04 -1.26471e+05 3.19150e+04 -9.45558e+04 Temperature Pressure (bar) Constr. rmsd 3.05282e+02 3.32237e+01 2.05081e-04 DD step 25723499 load imb.: force 18.4% Step Time Lambda 25723500 514470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05739e+03 1.20234e+04 3.62212e+01 6.14997e+01 -9.05779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44072e+04 -1.51628e+04 -1.24969e+05 3.11029e+04 -9.38665e+04 Temperature Pressure (bar) Constr. rmsd 2.97514e+02 7.50606e+01 1.94108e-04 DD step 25723999 load imb.: force 19.1% Step Time Lambda 25724000 514480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22032e+03 1.22223e+04 3.07240e+01 7.37989e+01 -9.13566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47284e+04 -1.52109e+04 -1.25749e+05 3.14611e+04 -9.42877e+04 Temperature Pressure (bar) Constr. rmsd 3.00940e+02 -1.12006e+01 1.90103e-04 DD step 25724499 load imb.: force 21.2% Step Time Lambda 25724500 514490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14575e+03 1.20441e+04 2.64434e+01 6.73721e+01 -9.09683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42588e+04 -1.52132e+04 -1.25157e+05 3.16117e+04 -9.35448e+04 Temperature Pressure (bar) Constr. rmsd 3.02381e+02 1.80798e+01 1.98581e-04 DD step 25724999 load imb.: force 16.3% Step Time Lambda 25725000 514500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18638e+03 1.21868e+04 2.73703e+01 6.95301e+01 -9.15282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46513e+04 -1.52424e+04 -1.25952e+05 3.12100e+04 -9.47418e+04 Temperature Pressure (bar) Constr. rmsd 2.98539e+02 -2.04615e+01 1.88392e-04 DD step 25725499 load imb.: force 22.9% Step Time Lambda 25725500 514510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97759e+03 1.23010e+04 2.68236e+01 5.97840e+01 -9.07006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48245e+04 -1.52639e+04 -1.25424e+05 3.14098e+04 -9.40140e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 7.12141e+01 2.00234e-04 DD step 25725999 load imb.: force 17.6% Step Time Lambda 25726000 514520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83138e+03 1.23084e+04 2.04075e+01 7.16217e+01 -9.07960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50293e+04 -1.51806e+04 -1.25774e+05 3.17927e+04 -9.39813e+04 Temperature Pressure (bar) Constr. rmsd 3.04113e+02 -8.90435e+01 2.04566e-04 DD step 25726499 load imb.: force 21.1% Step Time Lambda 25726500 514530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15316e+03 1.24721e+04 4.93933e+01 5.02553e+01 -9.14622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46722e+04 -1.52608e+04 -1.25670e+05 3.16142e+04 -9.40561e+04 Temperature Pressure (bar) Constr. rmsd 3.02405e+02 -4.79194e+01 1.97331e-04 DD step 25726999 load imb.: force 22.0% Step Time Lambda 25727000 514540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91124e+03 1.23435e+04 1.67893e+01 4.96108e+01 -9.04595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51209e+04 -1.51674e+04 -1.25427e+05 3.18240e+04 -9.36028e+04 Temperature Pressure (bar) Constr. rmsd 3.04412e+02 7.00278e+01 1.99359e-04 DD step 25727499 load imb.: force 17.0% Step Time Lambda 25727500 514550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08377e+03 1.22172e+04 3.63195e+01 8.77912e+01 -9.11860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46555e+04 -1.51788e+04 -1.25595e+05 3.12700e+04 -9.43252e+04 Temperature Pressure (bar) Constr. rmsd 2.99113e+02 2.81118e+01 1.94278e-04 DD step 25727999 load imb.: force 20.6% Step Time Lambda 25728000 514560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99829e+03 1.23423e+04 2.90592e+01 5.26314e+01 -9.14574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47152e+04 -1.53400e+04 -1.26090e+05 3.13506e+04 -9.47398e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 -5.86913e+01 2.02509e-04 DD step 25728499 load imb.: force 24.4% Step Time Lambda 25728500 514570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05565e+03 1.21721e+04 4.62419e+01 4.91278e+01 -9.10548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48076e+04 -1.51435e+04 -1.25683e+05 3.18909e+04 -9.37919e+04 Temperature Pressure (bar) Constr. rmsd 3.05052e+02 -1.13536e+01 2.07222e-04 DD step 25728999 load imb.: force 19.2% Step Time Lambda 25729000 514580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07275e+03 1.23755e+04 3.45579e+01 3.92730e+01 -9.09165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49511e+04 -1.54123e+04 -1.25758e+05 3.12263e+04 -9.45316e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 -3.51052e+01 1.93145e-04 DD step 25729499 load imb.: force 18.3% Step Time Lambda 25729500 514590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02908e+03 1.22971e+04 2.21358e+01 4.85636e+01 -9.10249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45353e+04 -1.51670e+04 -1.25330e+05 3.13564e+04 -9.39739e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 3.16948e+01 1.96547e-04 DD step 25729999 load imb.: force 22.0% Step Time Lambda 25730000 514600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21477e+03 1.23474e+04 3.66437e+01 7.08087e+01 -9.10548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51627e+04 -1.52553e+04 -1.25803e+05 3.12495e+04 -9.45538e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 1.14787e+02 2.06781e-04 DD step 25730499 load imb.: force 21.3% Step Time Lambda 25730500 514610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22131e+03 1.23605e+04 4.28324e+01 4.05599e+01 -9.10597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52746e+04 -1.54142e+04 -1.26083e+05 3.16223e+04 -9.44611e+04 Temperature Pressure (bar) Constr. rmsd 3.02482e+02 -4.29705e+01 2.01863e-04 DD step 25730999 load imb.: force 22.2% Step Time Lambda 25731000 514620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10162e+03 1.23736e+04 5.26630e+01 6.88700e+01 -9.11567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45076e+04 -1.52314e+04 -1.25299e+05 3.13771e+04 -9.39219e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 4.60520e+01 2.01947e-04 DD step 25731499 load imb.: force 22.6% Step Time Lambda 25731500 514630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06506e+03 1.24961e+04 4.53540e+01 5.83833e+01 -9.10842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49621e+04 -1.54305e+04 -1.25812e+05 3.16809e+04 -9.41310e+04 Temperature Pressure (bar) Constr. rmsd 3.03043e+02 4.13455e+01 2.00179e-04 DD step 25731999 load imb.: force 23.6% Step Time Lambda 25732000 514640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14057e+03 1.20796e+04 2.06695e+01 6.65062e+01 -9.07923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52789e+04 -1.52514e+04 -1.26015e+05 3.12138e+04 -9.48014e+04 Temperature Pressure (bar) Constr. rmsd 2.98575e+02 6.10564e+01 1.92346e-04 DD step 25732499 load imb.: force 24.4% Step Time Lambda 25732500 514650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21572e+03 1.25185e+04 3.61628e+01 5.56615e+01 -9.12995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53830e+04 -1.54233e+04 -1.26280e+05 3.18677e+04 -9.44121e+04 Temperature Pressure (bar) Constr. rmsd 3.04830e+02 -9.86929e+01 2.05974e-04 DD step 25732999 load imb.: force 21.3% Step Time Lambda 25733000 514660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14045e+03 1.24032e+04 3.07214e+01 5.16003e+01 -9.14344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48285e+04 -1.54376e+04 -1.26075e+05 3.10472e+04 -9.50274e+04 Temperature Pressure (bar) Constr. rmsd 2.96981e+02 -9.18163e+01 1.98615e-04 DD step 25733499 load imb.: force 22.3% Step Time Lambda 25733500 514670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10481e+03 1.22800e+04 3.72209e+01 7.27536e+01 -9.10460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50035e+04 -1.53918e+04 -1.25946e+05 3.09066e+04 -9.50398e+04 Temperature Pressure (bar) Constr. rmsd 2.95637e+02 -1.17906e+02 1.95528e-04 DD step 25733999 load imb.: force 18.4% Step Time Lambda 25734000 514680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90869e+03 1.23206e+04 3.34406e+01 4.20630e+01 -9.18061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51679e+04 -1.52931e+04 -1.26962e+05 3.16192e+04 -9.53431e+04 Temperature Pressure (bar) Constr. rmsd 3.02453e+02 2.19746e+01 1.98489e-04 DD step 25734499 load imb.: force 20.3% Step Time Lambda 25734500 514690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93812e+03 1.22607e+04 3.13329e+01 5.33358e+01 -9.11277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51649e+04 -1.52459e+04 -1.26255e+05 3.12680e+04 -9.49871e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 -4.34188e+01 1.99795e-04 DD step 25734999 load imb.: force 24.0% Step Time Lambda 25735000 514700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14577e+03 1.23237e+04 4.23121e+01 5.24573e+01 -9.14985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50970e+04 -1.54356e+04 -1.26467e+05 3.17435e+04 -9.47233e+04 Temperature Pressure (bar) Constr. rmsd 3.03642e+02 -3.93391e+01 1.87142e-04 DD step 25735499 load imb.: force 21.3% Step Time Lambda 25735500 514710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11817e+03 1.24147e+04 2.94301e+01 6.67721e+01 -9.13014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51586e+04 -1.53851e+04 -1.26216e+05 3.17786e+04 -9.44374e+04 Temperature Pressure (bar) Constr. rmsd 3.03978e+02 -4.67427e+01 2.04488e-04 DD step 25735999 load imb.: force 20.8% Step Time Lambda 25736000 514720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99382e+03 1.21451e+04 3.06989e+01 5.53373e+01 -9.07336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48579e+04 -1.52887e+04 -1.25655e+05 3.15767e+04 -9.40785e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 1.15113e+01 1.98494e-04 DD step 25736499 load imb.: force 21.4% Step Time Lambda 25736500 514730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21487e+03 1.23694e+04 2.69239e+01 8.05180e+01 -9.09986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41928e+04 -1.53044e+04 -1.24804e+05 3.11183e+04 -9.36858e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 -5.90649e-01 2.03308e-04 DD step 25736999 load imb.: force 20.4% Step Time Lambda 25737000 514740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33234e+03 1.22904e+04 4.46575e+01 7.92810e+01 -9.11283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44414e+04 -1.53281e+04 -1.25151e+05 3.15001e+04 -9.36510e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 -5.31288e+01 1.85905e-04 DD step 25737499 load imb.: force 18.8% Step Time Lambda 25737500 514750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18614e+03 1.21942e+04 2.99978e+01 3.57828e+01 -9.13710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53753e+04 -1.52567e+04 -1.26557e+05 3.13104e+04 -9.52464e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 1.50669e+01 1.91495e-04 DD step 25737999 load imb.: force 19.0% Step Time Lambda 25738000 514760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01159e+03 1.21692e+04 2.45116e+01 4.86898e+01 -9.13021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49682e+04 -1.53824e+04 -1.26399e+05 3.16009e+04 -9.47978e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 8.13353e+01 1.90910e-04 DD step 25738499 load imb.: force 17.1% Step Time Lambda 25738500 514770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98450e+03 1.22992e+04 5.68041e+01 5.73475e+01 -9.12943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45600e+04 -1.52091e+04 -1.25666e+05 3.12092e+04 -9.44564e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 -5.87665e+01 1.94407e-04 DD step 25738999 load imb.: force 17.4% Step Time Lambda 25739000 514780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09850e+03 1.21760e+04 3.42722e+01 7.07382e+01 -9.10005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50718e+04 -1.54203e+04 -1.26113e+05 3.13042e+04 -9.48089e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 -7.03255e+00 1.90506e-04 DD step 25739499 load imb.: force 18.0% Step Time Lambda 25739500 514790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15211e+03 1.20454e+04 2.27234e+01 5.42574e+01 -9.14232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41902e+04 -1.52569e+04 -1.25596e+05 3.14468e+04 -9.41491e+04 Temperature Pressure (bar) Constr. rmsd 3.00804e+02 -5.30390e+01 2.00041e-04 DD step 25739999 load imb.: force 20.9% Step Time Lambda 25740000 514800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27661e+03 1.20789e+04 2.85760e+01 7.77129e+01 -9.13849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39398e+04 -1.51917e+04 -1.25055e+05 3.11510e+04 -9.39035e+04 Temperature Pressure (bar) Constr. rmsd 2.97975e+02 -1.27996e+02 1.89838e-04 DD step 25740499 load imb.: force 19.8% Step Time Lambda 25740500 514810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03616e+03 1.21968e+04 3.90819e+01 4.08830e+01 -9.14156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48733e+04 -1.52377e+04 -1.26214e+05 3.13204e+04 -9.48932e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 6.25322e+01 1.95689e-04 DD step 25740999 load imb.: force 19.7% Step Time Lambda 25741000 514820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97755e+03 1.24259e+04 3.66700e+01 5.42308e+01 -9.11877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49289e+04 -1.53098e+04 -1.25932e+05 3.10115e+04 -9.49205e+04 Temperature Pressure (bar) Constr. rmsd 2.96641e+02 -7.99407e+01 1.96593e-04 DD step 25741499 load imb.: force 17.0% Step Time Lambda 25741500 514830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08184e+03 1.21017e+04 2.17636e+01 4.71776e+01 -9.09338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50802e+04 -1.52263e+04 -1.25988e+05 3.10862e+04 -9.49015e+04 Temperature Pressure (bar) Constr. rmsd 2.97354e+02 -5.53121e+01 1.93687e-04 DD step 25741999 load imb.: force 18.3% Step Time Lambda 25742000 514840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03652e+03 1.22623e+04 2.19568e+01 3.90202e+01 -9.11014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47326e+04 -1.51394e+04 -1.25614e+05 3.15198e+04 -9.40937e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 3.08545e+00 1.88878e-04 DD step 25742499 load imb.: force 17.5% Step Time Lambda 25742500 514850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08522e+03 1.22858e+04 4.76536e+01 6.66193e+01 -9.10671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50906e+04 -1.51680e+04 -1.25841e+05 3.15466e+04 -9.42939e+04 Temperature Pressure (bar) Constr. rmsd 3.01758e+02 1.01321e+02 1.91630e-04 DD step 25742999 load imb.: force 18.5% Step Time Lambda 25743000 514860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01871e+03 1.20165e+04 3.90216e+01 6.03531e+01 -9.09286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44400e+04 -1.51270e+04 -1.25361e+05 3.11652e+04 -9.41958e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 -4.98038e+01 1.96057e-04 DD step 25743499 load imb.: force 22.1% Step Time Lambda 25743500 514870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00920e+03 1.24213e+04 3.21657e+01 5.41993e+01 -9.11965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52903e+04 -1.52383e+04 -1.26208e+05 3.16226e+04 -9.45857e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 4.71337e+01 2.03954e-04 DD step 25743999 load imb.: force 24.2% Step Time Lambda 25744000 514880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08929e+03 1.23651e+04 1.86332e+01 7.73547e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51041e+04 -1.54122e+04 -1.26162e+05 3.18103e+04 -9.43517e+04 Temperature Pressure (bar) Constr. rmsd 3.04281e+02 3.13832e+01 2.11661e-04 DD step 25744499 load imb.: force 22.3% Step Time Lambda 25744500 514890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13824e+03 1.23408e+04 3.39159e+01 5.26507e+01 -9.14263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51494e+04 -1.54559e+04 -1.26466e+05 3.10986e+04 -9.53674e+04 Temperature Pressure (bar) Constr. rmsd 2.97473e+02 -4.66868e+01 1.96020e-04 DD step 25744999 load imb.: force 18.6% Step Time Lambda 25745000 514900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91547e+03 1.24236e+04 2.02842e+01 5.45503e+01 -9.12013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53275e+04 -1.52872e+04 -1.26402e+05 3.16396e+04 -9.47625e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 -5.89216e+00 1.92694e-04 DD step 25745499 load imb.: force 17.2% Step Time Lambda 25745500 514910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11730e+03 1.22869e+04 3.28692e+01 5.86668e+01 -9.08394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49000e+04 -1.52993e+04 -1.25543e+05 3.13005e+04 -9.42425e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 -2.16569e+01 1.91002e-04 DD step 25745999 load imb.: force 17.2% Step Time Lambda 25746000 514920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05648e+03 1.22902e+04 3.94196e+01 7.03741e+01 -9.09778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48780e+04 -1.53510e+04 -1.25750e+05 3.17259e+04 -9.40245e+04 Temperature Pressure (bar) Constr. rmsd 3.03474e+02 -3.84006e+01 1.88866e-04 DD step 25746499 load imb.: force 21.8% Step Time Lambda 25746500 514930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17009e+03 1.22143e+04 4.02427e+01 6.22614e+01 -9.11270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46802e+04 -1.52552e+04 -1.25576e+05 3.11150e+04 -9.44605e+04 Temperature Pressure (bar) Constr. rmsd 2.97630e+02 -1.32134e+01 1.96467e-04 DD step 25746999 load imb.: force 19.1% Step Time Lambda 25747000 514940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28143e+03 1.21640e+04 3.53843e+01 5.92580e+01 -9.09171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40870e+04 -1.52416e+04 -1.24706e+05 3.11376e+04 -9.35681e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 -3.69686e+01 1.94381e-04 DD step 25747499 load imb.: force 19.7% Step Time Lambda 25747500 514950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92015e+03 1.21569e+04 3.15141e+01 5.10282e+01 -9.06857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45993e+04 -1.52458e+04 -1.25371e+05 3.14805e+04 -9.38908e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 -4.84317e+00 1.88287e-04 DD step 25747999 load imb.: force 21.9% Step Time Lambda 25748000 514960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06644e+03 1.20500e+04 2.30339e+01 7.67929e+01 -9.10047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50966e+04 -1.53475e+04 -1.26233e+05 3.17447e+04 -9.44879e+04 Temperature Pressure (bar) Constr. rmsd 3.03653e+02 2.51410e+01 1.81958e-04 DD step 25748499 load imb.: force 24.6% Step Time Lambda 25748500 514970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07100e+03 1.21319e+04 2.71691e+01 7.10562e+01 -9.19451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48373e+04 -1.52274e+04 -1.26709e+05 3.21137e+04 -9.45950e+04 Temperature Pressure (bar) Constr. rmsd 3.07183e+02 4.45350e+01 1.93412e-04 DD step 25748999 load imb.: force 20.0% Step Time Lambda 25749000 514980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04463e+03 1.22193e+04 2.46225e+01 4.80725e+01 -9.12733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49429e+04 -1.52448e+04 -1.26124e+05 3.15860e+04 -9.45382e+04 Temperature Pressure (bar) Constr. rmsd 3.02135e+02 7.36527e+01 2.01820e-04 DD step 25749499 load imb.: force 25.5% Step Time Lambda 25749500 514990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94391e+03 1.23926e+04 2.69843e+01 5.74440e+01 -9.14682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43061e+04 -1.52393e+04 -1.25593e+05 3.13760e+04 -9.42167e+04 Temperature Pressure (bar) Constr. rmsd 3.00126e+02 -1.07798e+02 1.89055e-04 DD step 25749999 load imb.: force 19.6% Step Time Lambda 25750000 515000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90326e+03 1.22023e+04 1.77544e+01 7.17022e+01 -9.05987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47963e+04 -1.52869e+04 -1.25487e+05 3.16549e+04 -9.38320e+04 Temperature Pressure (bar) Constr. rmsd 3.02794e+02 4.13585e+01 1.96919e-04 DD step 25750499 load imb.: force 23.3% Step Time Lambda 25750500 515010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05479e+03 1.20888e+04 2.72500e+01 4.45649e+01 -9.14263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45449e+04 -1.52491e+04 -1.26005e+05 3.09429e+04 -9.50620e+04 Temperature Pressure (bar) Constr. rmsd 2.95984e+02 -2.44687e+01 1.84148e-04 DD step 25750999 load imb.: force 17.0% Step Time Lambda 25751000 515020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04586e+03 1.19890e+04 2.59482e+01 6.84400e+01 -9.09161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47523e+04 -1.52664e+04 -1.25806e+05 3.08789e+04 -9.49267e+04 Temperature Pressure (bar) Constr. rmsd 2.95372e+02 -2.26099e+01 2.02703e-04 DD step 25751499 load imb.: force 20.0% Step Time Lambda 25751500 515030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06533e+03 1.21459e+04 2.60663e+01 4.72581e+01 -9.10907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47996e+04 -1.52786e+04 -1.25884e+05 3.21036e+04 -9.37808e+04 Temperature Pressure (bar) Constr. rmsd 3.07086e+02 -6.86871e+00 2.06574e-04 DD step 25751999 load imb.: force 21.1% Step Time Lambda 25752000 515040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14458e+03 1.21407e+04 3.85244e+01 6.28877e+01 -9.15972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45808e+04 -1.51536e+04 -1.25945e+05 3.12154e+04 -9.47296e+04 Temperature Pressure (bar) Constr. rmsd 2.98590e+02 -1.47217e+01 1.98027e-04 DD step 25752499 load imb.: force 21.5% Step Time Lambda 25752500 515050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13220e+03 1.20960e+04 3.13073e+01 7.16449e+01 -9.12310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44729e+04 -1.51732e+04 -1.25546e+05 3.12116e+04 -9.43343e+04 Temperature Pressure (bar) Constr. rmsd 2.98554e+02 4.82323e+01 1.84038e-04 DD step 25752999 load imb.: force 21.5% Step Time Lambda 25753000 515060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11118e+03 1.23582e+04 2.57310e+01 6.28484e+01 -9.12346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44717e+04 -1.52342e+04 -1.25383e+05 3.10159e+04 -9.43668e+04 Temperature Pressure (bar) Constr. rmsd 2.96682e+02 2.33331e+01 1.99319e-04 DD step 25753499 load imb.: force 24.6% Step Time Lambda 25753500 515070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81693e+03 1.22067e+04 1.74862e+01 5.88673e+01 -9.07859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50131e+04 -1.51554e+04 -1.25854e+05 3.10227e+04 -9.48317e+04 Temperature Pressure (bar) Constr. rmsd 2.96748e+02 6.23173e+01 1.94409e-04 DD step 25753999 load imb.: force 18.6% Step Time Lambda 25754000 515080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14572e+03 1.23236e+04 4.11994e+01 6.68419e+01 -9.08309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49802e+04 -1.54454e+04 -1.25679e+05 3.15820e+04 -9.40971e+04 Temperature Pressure (bar) Constr. rmsd 3.02097e+02 7.77663e+01 1.92785e-04 DD step 25754499 load imb.: force 22.2% Step Time Lambda 25754500 515090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11266e+03 1.20395e+04 2.36653e+01 7.89643e+01 -9.14109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42996e+04 -1.51379e+04 -1.25594e+05 3.14770e+04 -9.41166e+04 Temperature Pressure (bar) Constr. rmsd 3.01093e+02 -2.72814e+01 1.96336e-04 DD step 25754999 load imb.: force 20.6% Step Time Lambda 25755000 515100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10007e+03 1.22363e+04 2.73796e+01 5.67812e+01 -9.10155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49054e+04 -1.52102e+04 -1.25711e+05 3.17483e+04 -9.39623e+04 Temperature Pressure (bar) Constr. rmsd 3.03688e+02 -8.82231e+00 1.98944e-04 DD step 25755499 load imb.: force 21.6% Step Time Lambda 25755500 515110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15495e+03 1.23784e+04 1.86825e+01 6.37987e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47492e+04 -1.52641e+04 -1.25503e+05 3.18950e+04 -9.36077e+04 Temperature Pressure (bar) Constr. rmsd 3.05091e+02 -3.49725e+01 2.07283e-04 DD step 25755999 load imb.: force 23.1% Step Time Lambda 25756000 515120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09076e+03 1.23458e+04 2.54259e+01 7.75968e+01 -9.12923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43403e+04 -1.52005e+04 -1.25293e+05 3.16357e+04 -9.36577e+04 Temperature Pressure (bar) Constr. rmsd 3.02611e+02 -5.15182e+01 2.01068e-04 DD step 25756499 load imb.: force 20.0% Step Time Lambda 25756500 515130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07251e+03 1.20550e+04 3.59067e+01 6.11720e+01 -9.09437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48522e+04 -1.51794e+04 -1.25751e+05 3.10483e+04 -9.47023e+04 Temperature Pressure (bar) Constr. rmsd 2.96992e+02 -1.41993e+01 1.91845e-04 DD step 25756999 load imb.: force 21.8% Step Time Lambda 25757000 515140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04357e+03 1.22350e+04 3.81136e+01 6.59633e+01 -9.15366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51697e+04 -1.52397e+04 -1.26563e+05 3.12770e+04 -9.52862e+04 Temperature Pressure (bar) Constr. rmsd 2.99180e+02 -6.39996e+01 1.97976e-04 DD step 25757499 load imb.: force 20.5% Step Time Lambda 25757500 515150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14274e+03 1.23454e+04 4.03447e+01 6.96662e+01 -9.10347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44206e+04 -1.53386e+04 -1.25196e+05 3.14178e+04 -9.37779e+04 Temperature Pressure (bar) Constr. rmsd 3.00527e+02 -2.04669e+01 2.01181e-04 DD step 25757999 load imb.: force 20.1% Step Time Lambda 25758000 515160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93162e+03 1.21932e+04 3.18444e+01 5.46456e+01 -9.13654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43709e+04 -1.51063e+04 -1.25631e+05 3.11003e+04 -9.45310e+04 Temperature Pressure (bar) Constr. rmsd 2.97489e+02 6.37021e+01 1.99863e-04 DD step 25758499 load imb.: force 21.2% Step Time Lambda 25758500 515170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21372e+03 1.22689e+04 3.18897e+01 7.62100e+01 -9.13743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51511e+04 -1.53581e+04 -1.26293e+05 3.14830e+04 -9.48096e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 -6.35892e+01 1.99292e-04 DD step 25758999 load imb.: force 17.4% Step Time Lambda 25759000 515180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00008e+03 1.21325e+04 2.60203e+01 6.43049e+01 -9.17081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44427e+04 -1.52955e+04 -1.26223e+05 3.11494e+04 -9.50739e+04 Temperature Pressure (bar) Constr. rmsd 2.97960e+02 -4.46632e+01 1.96772e-04 DD step 25759499 load imb.: force 19.9% Step Time Lambda 25759500 515190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88376e+03 1.20517e+04 3.22633e+01 5.21977e+01 -9.08010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43615e+04 -1.50668e+04 -1.25209e+05 3.12159e+04 -9.39934e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 -7.41318e+01 1.89493e-04 DD step 25759999 load imb.: force 24.9% Step Time Lambda 25760000 515200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94015e+03 1.20250e+04 3.43202e+01 7.03307e+01 -9.11765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44901e+04 -1.51128e+04 -1.25710e+05 3.15267e+04 -9.41829e+04 Temperature Pressure (bar) Constr. rmsd 3.01568e+02 4.24811e+01 1.87092e-04 DD step 25760499 load imb.: force 21.6% Step Time Lambda 25760500 515210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41431e+03 1.21790e+04 3.85765e+01 7.14706e+01 -9.07895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48600e+04 -1.53104e+04 -1.25257e+05 3.13659e+04 -9.38906e+04 Temperature Pressure (bar) Constr. rmsd 3.00030e+02 7.94603e+01 1.96784e-04 DD step 25760999 load imb.: force 19.7% Step Time Lambda 25761000 515220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97898e+03 1.23084e+04 1.74269e+01 5.10867e+01 -9.08793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50241e+04 -1.52828e+04 -1.25830e+05 3.11316e+04 -9.46988e+04 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 -9.74120e+00 1.90564e-04 DD step 25761499 load imb.: force 17.9% Step Time Lambda 25761500 515230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07742e+03 1.23994e+04 3.14915e+01 6.04399e+01 -9.11004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47762e+04 -1.52460e+04 -1.25554e+05 3.16092e+04 -9.39447e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 1.43539e+01 2.00205e-04 DD step 25761999 load imb.: force 18.0% Step Time Lambda 25762000 515240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26349e+03 1.22449e+04 2.11964e+01 7.65084e+01 -9.07536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50207e+04 -1.53482e+04 -1.25516e+05 3.15616e+04 -9.39548e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 7.40649e+01 2.01140e-04 DD step 25762499 load imb.: force 18.0% Step Time Lambda 25762500 515250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19966e+03 1.20973e+04 1.86378e+01 4.98895e+01 -9.15991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46038e+04 -1.52403e+04 -1.26078e+05 3.16593e+04 -9.44185e+04 Temperature Pressure (bar) Constr. rmsd 3.02837e+02 -8.44251e+01 1.96135e-04 DD step 25762999 load imb.: force 16.9% Step Time Lambda 25763000 515260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30279e+03 1.23844e+04 2.28789e+01 6.25436e+01 -9.13955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47582e+04 -1.52744e+04 -1.25656e+05 3.11043e+04 -9.45513e+04 Temperature Pressure (bar) Constr. rmsd 2.97528e+02 -3.53634e+01 2.04968e-04 DD step 25763499 load imb.: force 25.8% Step Time Lambda 25763500 515270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03703e+03 1.21410e+04 2.25515e+01 5.34476e+01 -9.16490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47228e+04 -1.52595e+04 -1.26377e+05 3.09412e+04 -9.54360e+04 Temperature Pressure (bar) Constr. rmsd 2.95967e+02 7.69618e+01 1.90906e-04 DD step 25763999 load imb.: force 20.1% Step Time Lambda 25764000 515280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03088e+03 1.22995e+04 2.91280e+01 7.25670e+01 -9.07766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50228e+04 -1.52180e+04 -1.25585e+05 3.14173e+04 -9.41680e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 -1.70327e+00 1.92969e-04 DD step 25764499 load imb.: force 20.4% Step Time Lambda 25764500 515290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87110e+03 1.23597e+04 3.42864e+01 4.87579e+01 -9.09984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52661e+04 -1.52519e+04 -1.26203e+05 3.11866e+04 -9.50159e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 -1.19400e+01 1.95630e-04 DD step 25764999 load imb.: force 21.5% Step Time Lambda 25765000 515300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04663e+03 1.21812e+04 2.02799e+01 5.07151e+01 -9.08880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45455e+04 -1.51827e+04 -1.25317e+05 3.12641e+04 -9.40531e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 -7.70719e+00 1.87714e-04 DD step 25765499 load imb.: force 23.0% Step Time Lambda 25765500 515310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99715e+03 1.21449e+04 3.11041e+01 6.58221e+01 -9.12480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52718e+04 -1.52449e+04 -1.26526e+05 3.14394e+04 -9.50864e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 1.33248e+02 1.90586e-04 DD step 25765999 load imb.: force 22.5% Step Time Lambda 25766000 515320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08497e+03 1.21873e+04 2.62864e+01 6.53709e+01 -9.13509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51541e+04 -1.52479e+04 -1.26389e+05 3.14398e+04 -9.49492e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 6.69654e+01 1.89027e-04 DD step 25766499 load imb.: force 19.4% Step Time Lambda 25766500 515330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08954e+03 1.22806e+04 2.78961e+01 4.98976e+01 -9.13509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43821e+04 -1.54218e+04 -1.25707e+05 3.17069e+04 -9.40000e+04 Temperature Pressure (bar) Constr. rmsd 3.03292e+02 -7.47372e+01 2.03316e-04 DD step 25766999 load imb.: force 20.8% Step Time Lambda 25767000 515340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98726e+03 1.22578e+04 3.15480e+01 5.82724e+01 -9.08663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49616e+04 -1.52730e+04 -1.25766e+05 3.11157e+04 -9.46504e+04 Temperature Pressure (bar) Constr. rmsd 2.97637e+02 7.00726e+01 2.01266e-04 DD step 25767499 load imb.: force 20.4% Step Time Lambda 25767500 515350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03921e+03 1.23698e+04 1.89463e+01 6.65097e+01 -9.11128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50792e+04 -1.52859e+04 -1.25983e+05 3.08728e+04 -9.51106e+04 Temperature Pressure (bar) Constr. rmsd 2.95314e+02 5.56100e+00 1.89810e-04 DD step 25767999 load imb.: force 24.1% Step Time Lambda 25768000 515360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95291e+03 1.22409e+04 3.04849e+01 4.74001e+01 -9.13549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41002e+04 -1.52490e+04 -1.25432e+05 3.14909e+04 -9.39415e+04 Temperature Pressure (bar) Constr. rmsd 3.01226e+02 -8.59311e+01 1.91184e-04 DD step 25768499 load imb.: force 19.2% Step Time Lambda 25768500 515370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86876e+03 1.21159e+04 3.17855e+01 4.63121e+01 -9.12112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54228e+04 -1.52425e+04 -1.26814e+05 3.16443e+04 -9.51695e+04 Temperature Pressure (bar) Constr. rmsd 3.02693e+02 7.87589e+01 2.01357e-04 DD step 25768999 load imb.: force 23.2% Step Time Lambda 25769000 515380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93701e+03 1.21760e+04 3.43048e+01 5.93648e+01 -9.12562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45202e+04 -1.51661e+04 -1.25736e+05 3.14301e+04 -9.43058e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 -4.74186e+01 2.02242e-04 DD step 25769499 load imb.: force 21.6% Step Time Lambda 25769500 515390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23813e+03 1.21435e+04 2.18130e+01 5.30280e+01 -9.09746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50888e+04 -1.52889e+04 -1.25896e+05 3.14779e+04 -9.44178e+04 Temperature Pressure (bar) Constr. rmsd 3.01102e+02 -5.37926e+00 1.99126e-04 DD step 25769999 load imb.: force 25.1% Step Time Lambda 25770000 515400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14199e+03 1.25305e+04 3.81442e+01 4.85520e+01 -9.17539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51736e+04 -1.53796e+04 -1.26548e+05 3.11752e+04 -9.53728e+04 Temperature Pressure (bar) Constr. rmsd 2.98206e+02 -5.64433e+01 2.08353e-04 DD step 25770499 load imb.: force 22.5% Step Time Lambda 25770500 515410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04607e+03 1.23864e+04 1.95799e+01 7.12715e+01 -9.11712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49553e+04 -1.53933e+04 -1.25997e+05 3.09749e+04 -9.50216e+04 Temperature Pressure (bar) Constr. rmsd 2.96290e+02 -4.93055e+01 1.99485e-04 DD step 25770999 load imb.: force 19.3% Step Time Lambda 25771000 515420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07636e+03 1.22882e+04 4.22947e+01 5.65505e+01 -9.11235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49579e+04 -1.53850e+04 -1.26003e+05 3.13527e+04 -9.46504e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 -6.12239e+01 1.93813e-04 DD step 25771499 load imb.: force 19.9% Step Time Lambda 25771500 515430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94580e+03 1.22474e+04 3.02694e+01 6.11995e+01 -9.10781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53878e+04 -1.52183e+04 -1.26399e+05 3.12672e+04 -9.51322e+04 Temperature Pressure (bar) Constr. rmsd 2.99086e+02 4.32905e+01 1.92105e-04 DD step 25771999 load imb.: force 16.8% Step Time Lambda 25772000 515440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94509e+03 1.21838e+04 4.17529e+01 5.29041e+01 -9.13260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43455e+04 -1.52239e+04 -1.25672e+05 3.12406e+04 -9.44313e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 -6.39378e+01 2.02573e-04 DD step 25772499 load imb.: force 20.2% Step Time Lambda 25772500 515450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13060e+03 1.22815e+04 1.39582e+01 6.90453e+01 -9.10927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41825e+04 -1.51067e+04 -1.24887e+05 3.20847e+04 -9.28021e+04 Temperature Pressure (bar) Constr. rmsd 3.06906e+02 -1.47194e+01 1.90366e-04 DD step 25772999 load imb.: force 18.6% Step Time Lambda 25773000 515460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14667e+03 1.22943e+04 2.95482e+01 7.03494e+01 -9.16768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47525e+04 -1.52816e+04 -1.26170e+05 3.16070e+04 -9.45630e+04 Temperature Pressure (bar) Constr. rmsd 3.02336e+02 -1.67208e+00 1.98738e-04 DD step 25773499 load imb.: force 19.9% Step Time Lambda 25773500 515470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28518e+03 1.22534e+04 2.68468e+01 5.29430e+01 -9.04911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51761e+04 -1.53454e+04 -1.25394e+05 3.15973e+04 -9.37969e+04 Temperature Pressure (bar) Constr. rmsd 3.02244e+02 2.43684e+01 2.03316e-04 DD step 25773999 load imb.: force 21.2% Step Time Lambda 25774000 515480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14444e+03 1.23907e+04 2.75520e+01 7.17766e+01 -9.15288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50134e+04 -1.54574e+04 -1.26365e+05 3.13258e+04 -9.50394e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 -2.56914e+01 1.88215e-04 DD step 25774499 load imb.: force 18.1% Step Time Lambda 25774500 515490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24521e+03 1.19778e+04 1.28059e+01 7.28168e+01 -9.11783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43378e+04 -1.51041e+04 -1.25312e+05 3.17212e+04 -9.35905e+04 Temperature Pressure (bar) Constr. rmsd 3.03429e+02 1.08942e+01 1.97161e-04 DD step 25774999 load imb.: force 25.8% Step Time Lambda 25775000 515500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10349e+03 1.24543e+04 2.56350e+01 5.61625e+01 -9.14332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49856e+04 -1.53270e+04 -1.26106e+05 3.20255e+04 -9.40807e+04 Temperature Pressure (bar) Constr. rmsd 3.06339e+02 -2.75057e+01 1.99990e-04 DD step 25775499 load imb.: force 19.6% Step Time Lambda 25775500 515510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14242e+03 1.22645e+04 1.98486e+01 5.77103e+01 -9.10885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47815e+04 -1.52916e+04 -1.25677e+05 3.12502e+04 -9.44269e+04 Temperature Pressure (bar) Constr. rmsd 2.98924e+02 -8.06400e-01 1.99228e-04 DD step 25775999 load imb.: force 19.6% Step Time Lambda 25776000 515520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93701e+03 1.21553e+04 3.62542e+01 7.55513e+01 -9.13561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48184e+04 -1.51076e+04 -1.26078e+05 3.15159e+04 -9.45621e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 -9.55413e+01 2.04743e-04 DD step 25776499 load imb.: force 17.7% Step Time Lambda 25776500 515530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03631e+03 1.22353e+04 3.31731e+01 5.63750e+01 -9.11750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42239e+04 -1.51054e+04 -1.25143e+05 3.13625e+04 -9.37807e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 1.10147e+01 1.96144e-04 DD step 25776999 load imb.: force 21.8% Step Time Lambda 25777000 515540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19202e+03 1.24710e+04 3.23017e+01 8.00070e+01 -9.12073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51871e+04 -1.54520e+04 -1.26071e+05 3.07372e+04 -9.53339e+04 Temperature Pressure (bar) Constr. rmsd 2.94016e+02 1.05303e+02 1.91649e-04 DD step 25777499 load imb.: force 23.4% Step Time Lambda 25777500 515550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06637e+03 1.23082e+04 3.38958e+01 6.28587e+01 -9.20547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46532e+04 -1.53480e+04 -1.26585e+05 3.16323e+04 -9.49524e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 -1.26989e+02 2.00698e-04 DD step 25777999 load imb.: force 20.1% Step Time Lambda 25778000 515560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13932e+03 1.23986e+04 2.05563e+01 5.09279e+01 -9.12762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46525e+04 -1.51906e+04 -1.25510e+05 3.12927e+04 -9.42172e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 1.90066e+01 2.01613e-04 DD step 25778499 load imb.: force 18.5% Step Time Lambda 25778500 515570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08986e+03 1.23115e+04 2.67769e+01 5.84511e+01 -9.18942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44129e+04 -1.52120e+04 -1.26033e+05 3.19123e+04 -9.41203e+04 Temperature Pressure (bar) Constr. rmsd 3.05257e+02 5.94139e+01 2.02790e-04 DD step 25778999 load imb.: force 20.2% Step Time Lambda 25779000 515580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00744e+03 1.22232e+04 1.41679e+01 6.73780e+01 -9.12233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51019e+04 -1.52052e+04 -1.26218e+05 3.13141e+04 -9.49042e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 8.88978e+01 1.85202e-04 DD step 25779499 load imb.: force 20.2% Step Time Lambda 25779500 515590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25286e+03 1.21993e+04 2.57839e+01 5.57703e+01 -9.08576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40906e+04 -1.51791e+04 -1.24594e+05 3.13139e+04 -9.32797e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 -2.45855e+01 1.95127e-04 DD step 25779999 load imb.: force 22.7% Step Time Lambda 25780000 515600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87641e+03 1.23241e+04 3.69783e+01 7.28561e+01 -9.06829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54610e+04 -1.52284e+04 -1.26062e+05 3.15842e+04 -9.44778e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 5.41783e+01 2.01766e-04 DD step 25780499 load imb.: force 22.7% Step Time Lambda 25780500 515610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05020e+03 1.23518e+04 2.71063e+01 6.27083e+01 -9.12389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47311e+04 -1.53941e+04 -1.25872e+05 3.18850e+04 -9.39873e+04 Temperature Pressure (bar) Constr. rmsd 3.04996e+02 -1.78577e+01 2.13317e-04 DD step 25780999 load imb.: force 20.0% Step Time Lambda 25781000 515620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00290e+03 1.20712e+04 3.09266e+01 8.11690e+01 -9.08841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.51156e+04 -1.25545e+05 3.13370e+04 -9.42081e+04 Temperature Pressure (bar) Constr. rmsd 2.99754e+02 7.35129e+01 1.94412e-04 DD step 25781499 load imb.: force 22.9% Step Time Lambda 25781500 515630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03024e+03 1.22858e+04 3.71652e+01 6.82267e+01 -9.12273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41976e+04 -1.50570e+04 -1.25060e+05 3.18701e+04 -9.31903e+04 Temperature Pressure (bar) Constr. rmsd 3.04853e+02 1.99744e+01 1.98109e-04 DD step 25781999 load imb.: force 23.4% Step Time Lambda 25782000 515640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89040e+03 1.23946e+04 2.07668e+01 3.53782e+01 -9.10765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50430e+04 -1.52889e+04 -1.26067e+05 3.16744e+04 -9.43929e+04 Temperature Pressure (bar) Constr. rmsd 3.02981e+02 -8.23877e+00 1.82655e-04 DD step 25782499 load imb.: force 25.9% Step Time Lambda 25782500 515650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14120e+03 1.23404e+04 3.40797e+01 5.33317e+01 -9.12448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48769e+04 -1.53255e+04 -1.25878e+05 3.13194e+04 -9.45588e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 -2.53494e+01 1.94750e-04 DD step 25782999 load imb.: force 16.8% Step Time Lambda 25783000 515660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81545e+03 1.24794e+04 2.95738e+01 8.77205e+01 -9.17180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49887e+04 -1.53176e+04 -1.26612e+05 3.13197e+04 -9.52924e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 -2.63910e+01 1.87117e-04 DD step 25783499 load imb.: force 20.6% Step Time Lambda 25783500 515670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01746e+03 1.24348e+04 4.43637e+01 7.18575e+01 -9.04835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50486e+04 -1.53355e+04 -1.25299e+05 3.08367e+04 -9.44624e+04 Temperature Pressure (bar) Constr. rmsd 2.94968e+02 -8.93040e+00 1.90165e-04 DD step 25783999 load imb.: force 23.3% Step Time Lambda 25784000 515680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06072e+03 1.23348e+04 2.76882e+01 6.47279e+01 -9.07433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58026e+04 -1.54604e+04 -1.26518e+05 3.11986e+04 -9.53198e+04 Temperature Pressure (bar) Constr. rmsd 2.98430e+02 2.38658e+01 1.90689e-04 DD step 25784499 load imb.: force 20.5% Step Time Lambda 25784500 515690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18136e+03 1.23167e+04 2.52595e+01 6.38553e+01 -9.12204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49654e+04 -1.53991e+04 -1.25998e+05 3.10637e+04 -9.49339e+04 Temperature Pressure (bar) Constr. rmsd 2.97140e+02 5.51098e+00 1.92686e-04 DD step 25784999 load imb.: force 28.7% Step Time Lambda 25785000 515700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93748e+03 1.20770e+04 3.25121e+01 8.49082e+01 -9.14280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46266e+04 -1.50989e+04 -1.26022e+05 3.08662e+04 -9.51554e+04 Temperature Pressure (bar) Constr. rmsd 2.95250e+02 1.21771e+01 1.83949e-04 DD step 25785499 load imb.: force 22.8% Step Time Lambda 25785500 515710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12659e+03 1.23393e+04 3.34311e+01 5.09733e+01 -9.19328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46919e+04 -1.54220e+04 -1.26496e+05 3.12677e+04 -9.52287e+04 Temperature Pressure (bar) Constr. rmsd 2.99091e+02 -4.34333e+01 1.89299e-04 DD step 25785999 load imb.: force 23.6% Step Time Lambda 25786000 515720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20781e+03 1.21021e+04 2.66417e+01 4.45622e+01 -9.11390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49463e+04 -1.51932e+04 -1.25897e+05 3.14553e+04 -9.44421e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 -8.46464e+01 1.97122e-04 DD step 25786499 load imb.: force 20.5% Step Time Lambda 25786500 515730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02448e+03 1.24079e+04 3.54820e+01 5.43540e+01 -9.15376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43839e+04 -1.51783e+04 -1.25578e+05 3.13931e+04 -9.41844e+04 Temperature Pressure (bar) Constr. rmsd 3.00290e+02 -5.14760e+00 2.03291e-04 DD step 25786999 load imb.: force 20.0% Step Time Lambda 25787000 515740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95801e+03 1.21156e+04 2.24140e+01 5.83719e+01 -9.10612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48448e+04 -1.52150e+04 -1.25967e+05 3.12150e+04 -9.47516e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 -6.49518e+00 2.02891e-04 DD step 25787499 load imb.: force 24.3% Step Time Lambda 25787500 515750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13749e+03 1.21736e+04 3.84951e+01 4.28002e+01 -9.12409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45383e+04 -1.53493e+04 -1.25736e+05 3.15332e+04 -9.42028e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 -8.66243e+01 2.11759e-04 DD step 25787999 load imb.: force 22.0% Step Time Lambda 25788000 515760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23053e+03 1.20934e+04 3.30709e+01 5.45972e+01 -9.13186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42676e+04 -1.52545e+04 -1.25429e+05 3.17496e+04 -9.36796e+04 Temperature Pressure (bar) Constr. rmsd 3.03700e+02 -3.62103e+01 2.00452e-04 DD step 25788499 load imb.: force 21.7% Step Time Lambda 25788500 515770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03568e+03 1.23553e+04 2.25271e+01 4.06401e+01 -9.12210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50685e+04 -1.53364e+04 -1.26172e+05 3.16855e+04 -9.44863e+04 Temperature Pressure (bar) Constr. rmsd 3.03087e+02 9.54407e+01 1.90463e-04 DD step 25788999 load imb.: force 22.6% Step Time Lambda 25789000 515780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25341e+03 1.20914e+04 3.37400e+01 6.26432e+01 -9.10343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47453e+04 -1.53681e+04 -1.25707e+05 3.15847e+04 -9.41219e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 3.56952e+01 2.02169e-04 DD step 25789499 load imb.: force 23.6% Step Time Lambda 25789500 515790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99563e+03 1.22503e+04 2.88164e+01 4.53314e+01 -9.15175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47276e+04 -1.52352e+04 -1.26160e+05 3.11913e+04 -9.49689e+04 Temperature Pressure (bar) Constr. rmsd 2.98360e+02 -3.94329e+01 1.99764e-04 DD step 25789999 load imb.: force 21.2% Step Time Lambda 25790000 515800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18870e+03 1.21424e+04 3.39223e+01 6.64659e+01 -9.16053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43000e+04 -1.52593e+04 -1.25733e+05 3.15129e+04 -9.42202e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 1.11941e+01 1.96749e-04 DD step 25790499 load imb.: force 22.6% Step Time Lambda 25790500 515810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99963e+03 1.23171e+04 2.63754e+01 7.77266e+01 -9.08615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49822e+04 -1.53991e+04 -1.25822e+05 3.16930e+04 -9.41290e+04 Temperature Pressure (bar) Constr. rmsd 3.03159e+02 -1.34694e+01 2.04831e-04 DD step 25790999 load imb.: force 21.4% Step Time Lambda 25791000 515820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17421e+03 1.24032e+04 2.45359e+01 6.80348e+01 -9.08135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49609e+04 -1.53467e+04 -1.25451e+05 3.13117e+04 -9.41393e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 -4.32714e+00 1.97266e-04 DD step 25791499 load imb.: force 20.3% Step Time Lambda 25791500 515830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02586e+03 1.23399e+04 2.71692e+01 6.69232e+01 -9.13790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52824e+04 -1.54312e+04 -1.26633e+05 3.17797e+04 -9.48531e+04 Temperature Pressure (bar) Constr. rmsd 3.03988e+02 3.94226e+01 2.00130e-04 DD step 25791999 load imb.: force 19.1% Step Time Lambda 25792000 515840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97746e+03 1.20841e+04 5.45518e+01 5.17827e+01 -9.10625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45446e+04 -1.51493e+04 -1.25588e+05 3.13277e+04 -9.42608e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 6.12645e+01 1.99594e-04 DD step 25792499 load imb.: force 18.7% Step Time Lambda 25792500 515850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25063e+03 1.20805e+04 3.74577e+01 6.72544e+01 -9.10480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44392e+04 -1.53702e+04 -1.25421e+05 3.14129e+04 -9.40085e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 -3.61225e+01 2.02656e-04 DD step 25792999 load imb.: force 18.5% Step Time Lambda 25793000 515860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89882e+03 1.23129e+04 2.86764e+01 5.68261e+01 -9.08787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46984e+04 -1.52775e+04 -1.25557e+05 3.15347e+04 -9.40227e+04 Temperature Pressure (bar) Constr. rmsd 3.01645e+02 -2.89566e+01 1.90962e-04 DD step 25793499 load imb.: force 22.8% Step Time Lambda 25793500 515870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12910e+03 1.22802e+04 2.48644e+01 6.89642e+01 -9.12028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50927e+04 -1.53050e+04 -1.26097e+05 3.09341e+04 -9.51633e+04 Temperature Pressure (bar) Constr. rmsd 2.95899e+02 9.42085e+00 1.83283e-04 DD step 25793999 load imb.: force 21.1% Step Time Lambda 25794000 515880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10964e+03 1.23336e+04 5.37697e+01 5.73808e+01 -9.08658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54384e+04 -1.53642e+04 -1.26114e+05 3.13620e+04 -9.47519e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 5.57592e+01 1.80009e-04 DD step 25794499 load imb.: force 22.3% Step Time Lambda 25794500 515890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99669e+03 1.24756e+04 3.69442e+01 6.88878e+01 -9.11465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48155e+04 -1.53028e+04 -1.25687e+05 3.12496e+04 -9.44371e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 -5.69906e+01 1.89858e-04 DD step 25794999 load imb.: force 19.3% Step Time Lambda 25795000 515900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03856e+03 1.23900e+04 3.28499e+01 7.79381e+01 -9.09307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49120e+04 -1.52701e+04 -1.25573e+05 3.10458e+04 -9.45276e+04 Temperature Pressure (bar) Constr. rmsd 2.96968e+02 -2.09848e+01 1.90141e-04 DD step 25795499 load imb.: force 21.8% Step Time Lambda 25795500 515910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32973e+03 1.23208e+04 2.69906e+01 9.45066e+01 -9.06910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46775e+04 -1.53600e+04 -1.24957e+05 3.12874e+04 -9.36691e+04 Temperature Pressure (bar) Constr. rmsd 2.99280e+02 -2.70635e+01 1.92714e-04 DD step 25795999 load imb.: force 19.3% Step Time Lambda 25796000 515920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21528e+03 1.22205e+04 3.35426e+01 5.16460e+01 -9.15304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51670e+04 -1.53187e+04 -1.26495e+05 3.13884e+04 -9.51068e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 2.92904e+00 1.93293e-04 DD step 25796499 load imb.: force 22.0% Step Time Lambda 25796500 515930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11512e+03 1.23153e+04 3.42343e+01 6.09273e+01 -9.06621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53422e+04 -1.52322e+04 -1.25711e+05 3.15394e+04 -9.41715e+04 Temperature Pressure (bar) Constr. rmsd 3.01690e+02 1.52904e+01 1.96966e-04 DD step 25796999 load imb.: force 21.9% Step Time Lambda 25797000 515940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05573e+03 1.22180e+04 5.70249e+01 9.44872e+01 -9.09065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43582e+04 -1.50761e+04 -1.24916e+05 3.11466e+04 -9.37690e+04 Temperature Pressure (bar) Constr. rmsd 2.97932e+02 3.34606e+01 1.95263e-04 DD step 25797499 load imb.: force 19.5% Step Time Lambda 25797500 515950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98896e+03 1.24687e+04 2.98749e+01 4.49817e+01 -9.12698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52107e+04 -1.53479e+04 -1.26296e+05 3.13935e+04 -9.49024e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 -2.77992e+01 1.88613e-04 DD step 25797999 load imb.: force 19.6% Step Time Lambda 25798000 515960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26825e+03 1.22472e+04 2.80447e+01 6.90119e+01 -9.07737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47805e+04 -1.52445e+04 -1.25186e+05 3.15233e+04 -9.36628e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 2.01453e+01 1.91726e-04 DD step 25798499 load imb.: force 18.1% Step Time Lambda 25798500 515970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14528e+03 1.22001e+04 2.95156e+01 5.81458e+01 -9.11919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48672e+04 -1.53775e+04 -1.26004e+05 3.16401e+04 -9.43635e+04 Temperature Pressure (bar) Constr. rmsd 3.02653e+02 -5.26130e+01 1.96456e-04 DD step 25798999 load imb.: force 18.1% Step Time Lambda 25799000 515980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01455e+03 1.22563e+04 3.05032e+01 8.71902e+01 -9.08209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48069e+04 -1.54036e+04 -1.25643e+05 3.12703e+04 -9.43725e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 -2.58357e+01 1.92148e-04 DD step 25799499 load imb.: force 19.3% Step Time Lambda 25799500 515990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17229e+03 1.23212e+04 3.90998e+01 6.50545e+01 -9.12728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54351e+04 -1.53796e+04 -1.26490e+05 3.11939e+04 -9.52960e+04 Temperature Pressure (bar) Constr. rmsd 2.98385e+02 -2.07893e+01 1.92879e-04 DD step 25799999 load imb.: force 21.6% Step Time Lambda 25800000 516000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96550e+03 1.24117e+04 4.19806e+01 7.48358e+01 -9.16433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45919e+04 -1.52737e+04 -1.26015e+05 3.15296e+04 -9.44853e+04 Temperature Pressure (bar) Constr. rmsd 3.01596e+02 -4.25617e+00 1.90880e-04 DD step 25800499 load imb.: force 21.5% Step Time Lambda 25800500 516010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25987e+03 1.20175e+04 4.12869e+01 6.03043e+01 -9.05177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46522e+04 -1.52401e+04 -1.25031e+05 3.15182e+04 -9.35128e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 -4.51740e+01 2.06212e-04 DD step 25800999 load imb.: force 21.6% Step Time Lambda 25801000 516020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90493e+03 1.23080e+04 3.76860e+01 4.68881e+01 -9.09040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45974e+04 -1.51768e+04 -1.25381e+05 3.14869e+04 -9.38937e+04 Temperature Pressure (bar) Constr. rmsd 3.01188e+02 -6.85734e+01 1.94878e-04 DD step 25801499 load imb.: force 21.2% Step Time Lambda 25801500 516030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16169e+03 1.22675e+04 2.42692e+01 7.98952e+01 -9.15940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41607e+04 -1.52013e+04 -1.25423e+05 3.14588e+04 -9.39638e+04 Temperature Pressure (bar) Constr. rmsd 3.00919e+02 -1.43051e+01 1.90995e-04 DD step 25801999 load imb.: force 16.9% Step Time Lambda 25802000 516040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08756e+03 1.21954e+04 5.68457e+01 6.56005e+01 -9.11814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49409e+04 -1.52041e+04 -1.25921e+05 3.11953e+04 -9.47258e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 -3.37454e+01 1.90612e-04 DD step 25802499 load imb.: force 21.2% Step Time Lambda 25802500 516050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10291e+03 1.23397e+04 5.15053e+01 6.82213e+01 -9.08536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47169e+04 -1.53385e+04 -1.25347e+05 3.14426e+04 -9.39041e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 4.48602e+01 1.98940e-04 DD step 25802999 load imb.: force 18.3% Step Time Lambda 25803000 516060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12240e+03 1.21849e+04 3.58154e+01 5.69100e+01 -9.11216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50783e+04 -1.51245e+04 -1.25924e+05 3.14602e+04 -9.44640e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 5.79234e-01 1.97661e-04 DD step 25803499 load imb.: force 23.3% Step Time Lambda 25803500 516070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98297e+03 1.22829e+04 3.76073e+01 6.58746e+01 -9.08015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53872e+04 -1.53244e+04 -1.26144e+05 3.12554e+04 -9.48884e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 5.90577e+00 1.93758e-04 DD step 25803999 load imb.: force 22.5% Step Time Lambda 25804000 516080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15184e+03 1.22763e+04 3.43104e+01 4.65253e+01 -9.06856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48617e+04 -1.53495e+04 -1.25388e+05 3.12049e+04 -9.41829e+04 Temperature Pressure (bar) Constr. rmsd 2.98490e+02 4.58362e+01 2.00360e-04 DD step 25804499 load imb.: force 21.2% Step Time Lambda 25804500 516090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09188e+03 1.24009e+04 4.73217e+01 6.84246e+01 -9.13217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54804e+04 -1.52724e+04 -1.26466e+05 3.15787e+04 -9.48873e+04 Temperature Pressure (bar) Constr. rmsd 3.02065e+02 -9.73771e+01 2.01837e-04 DD step 25804999 load imb.: force 19.8% Step Time Lambda 25805000 516100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93461e+03 1.24109e+04 4.83103e+01 5.62354e+01 -9.11832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43181e+04 -1.53303e+04 -1.25382e+05 3.12454e+04 -9.41362e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 -1.22359e+02 1.90902e-04 DD step 25805499 load imb.: force 20.7% Step Time Lambda 25805500 516110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14295e+03 1.21892e+04 3.52319e+01 5.25191e+01 -9.12104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41085e+04 -1.52202e+04 -1.25119e+05 3.13157e+04 -9.38036e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 -6.41958e+01 1.89290e-04 DD step 25805999 load imb.: force 17.7% Step Time Lambda 25806000 516120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04406e+03 1.22069e+04 3.28041e+01 7.81196e+01 -9.13836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43650e+04 -1.52240e+04 -1.25611e+05 3.11155e+04 -9.44952e+04 Temperature Pressure (bar) Constr. rmsd 2.97635e+02 -4.27807e+01 1.91506e-04 DD step 25806499 load imb.: force 23.1% Step Time Lambda 25806500 516130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04560e+03 1.23044e+04 3.23944e+01 8.00152e+01 -9.09212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47019e+04 -1.51122e+04 -1.25273e+05 3.13253e+04 -9.39475e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 9.76646e+01 1.96983e-04 DD step 25806999 load imb.: force 24.4% Step Time Lambda 25807000 516140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09938e+03 1.21752e+04 3.22817e+01 5.62990e+01 -9.11770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48743e+04 -1.52653e+04 -1.25953e+05 3.14693e+04 -9.44840e+04 Temperature Pressure (bar) Constr. rmsd 3.01019e+02 -2.30870e+01 2.09124e-04 DD step 25807499 load imb.: force 21.3% Step Time Lambda 25807500 516150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14166e+03 1.22000e+04 2.89625e+01 7.31222e+01 -9.07472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45419e+04 -1.51704e+04 -1.25016e+05 3.10865e+04 -9.39291e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 1.22164e+01 2.04730e-04 DD step 25807999 load imb.: force 25.9% Step Time Lambda 25808000 516160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91885e+03 1.23250e+04 4.12936e+01 6.88703e+01 -9.11588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46575e+04 -1.52916e+04 -1.25754e+05 3.14282e+04 -9.43257e+04 Temperature Pressure (bar) Constr. rmsd 3.00626e+02 -3.36964e+01 1.89253e-04 DD step 25808499 load imb.: force 21.0% Step Time Lambda 25808500 516170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90975e+03 1.21351e+04 3.07526e+01 8.31102e+01 -9.11389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43922e+04 -1.52358e+04 -1.25608e+05 3.17402e+04 -9.38681e+04 Temperature Pressure (bar) Constr. rmsd 3.03610e+02 -5.27351e+01 1.87095e-04 DD step 25808999 load imb.: force 21.9% Step Time Lambda 25809000 516180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97446e+03 1.21568e+04 4.23396e+01 7.21125e+01 -9.06338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44466e+04 -1.52659e+04 -1.25101e+05 3.17428e+04 -9.33579e+04 Temperature Pressure (bar) Constr. rmsd 3.03635e+02 5.12150e+01 2.02293e-04 DD step 25809499 load imb.: force 22.0% Step Time Lambda 25809500 516190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99776e+03 1.22445e+04 2.75934e+01 6.23685e+01 -9.06260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47235e+04 -1.53256e+04 -1.25343e+05 3.19960e+04 -9.33470e+04 Temperature Pressure (bar) Constr. rmsd 3.06057e+02 -1.02652e+02 1.96105e-04 DD step 25809999 load imb.: force 23.5% Step Time Lambda 25810000 516200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00152e+03 1.23486e+04 2.33708e+01 6.87039e+01 -9.08540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52311e+04 -1.53499e+04 -1.25993e+05 3.12424e+04 -9.47503e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 5.86514e+01 1.98397e-04 DD step 25810499 load imb.: force 30.4% Step Time Lambda 25810500 516210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10301e+03 1.21586e+04 3.09341e+01 8.63689e+01 -9.14603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51421e+04 -1.51669e+04 -1.26390e+05 3.10564e+04 -9.53340e+04 Temperature Pressure (bar) Constr. rmsd 2.97070e+02 -1.44610e+01 1.96264e-04 DD step 25810999 load imb.: force 18.9% Step Time Lambda 25811000 516220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96257e+03 1.22202e+04 2.27221e+01 8.01760e+01 -9.08949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47220e+04 -1.51661e+04 -1.25497e+05 3.09389e+04 -9.45584e+04 Temperature Pressure (bar) Constr. rmsd 2.95946e+02 -2.81226e+01 1.99570e-04 DD step 25811499 load imb.: force 17.5% Step Time Lambda 25811500 516230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97343e+03 1.22596e+04 1.37009e+01 6.15465e+01 -9.13109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48999e+04 -1.51184e+04 -1.26021e+05 3.13761e+04 -9.46449e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 4.91937e+01 1.98722e-04 DD step 25811999 load imb.: force 21.4% Step Time Lambda 25812000 516240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05054e+03 1.23079e+04 2.49129e+01 8.79693e+01 -9.12121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52668e+04 -1.53535e+04 -1.26361e+05 3.10147e+04 -9.53464e+04 Temperature Pressure (bar) Constr. rmsd 2.96671e+02 -7.81826e+01 1.92897e-04 DD step 25812499 load imb.: force 19.4% Step Time Lambda 25812500 516250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03091e+03 1.22985e+04 3.57620e+01 7.03210e+01 -9.06486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49453e+04 -1.52387e+04 -1.25397e+05 3.18053e+04 -9.35918e+04 Temperature Pressure (bar) Constr. rmsd 3.04233e+02 2.03264e+01 1.95649e-04 DD step 25812999 load imb.: force 23.0% Step Time Lambda 25813000 516260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24889e+03 1.22115e+04 3.59094e+01 6.89685e+01 -9.11909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42092e+04 -1.51429e+04 -1.24978e+05 3.13950e+04 -9.35827e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 4.03791e+01 1.96555e-04 DD step 25813499 load imb.: force 22.3% Step Time Lambda 25813500 516270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10321e+03 1.22226e+04 1.97373e+01 5.77853e+01 -9.16364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44648e+04 -1.52717e+04 -1.25970e+05 3.13636e+04 -9.46059e+04 Temperature Pressure (bar) Constr. rmsd 3.00008e+02 -1.46223e+02 2.04377e-04 DD step 25813999 load imb.: force 20.4% Step Time Lambda 25814000 516280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92475e+03 1.21555e+04 3.13978e+01 5.99870e+01 -9.07639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45895e+04 -1.52073e+04 -1.25389e+05 3.09322e+04 -9.44569e+04 Temperature Pressure (bar) Constr. rmsd 2.95881e+02 5.09447e+01 1.99836e-04 DD step 25814499 load imb.: force 21.1% Step Time Lambda 25814500 516290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06775e+03 1.23734e+04 2.42742e+01 6.60851e+01 -9.06251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52844e+04 -1.53471e+04 -1.25725e+05 3.13613e+04 -9.43638e+04 Temperature Pressure (bar) Constr. rmsd 2.99986e+02 -5.98216e+01 1.97486e-04 DD step 25814999 load imb.: force 23.4% Step Time Lambda 25815000 516300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97445e+03 1.22078e+04 2.45158e+01 6.80968e+01 -9.10172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50165e+04 -1.52703e+04 -1.26029e+05 3.14359e+04 -9.45932e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 1.19039e+02 2.07745e-04 DD step 25815499 load imb.: force 22.6% Step Time Lambda 25815500 516310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94127e+03 1.20552e+04 3.46606e+01 5.81840e+01 -9.14449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44803e+04 -1.51110e+04 -1.25947e+05 3.14180e+04 -9.45289e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 -1.06281e+01 2.03078e-04 DD step 25815999 load imb.: force 19.8% Step Time Lambda 25816000 516320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12593e+03 1.23625e+04 2.15976e+01 6.32680e+01 -9.13818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47981e+04 -1.53086e+04 -1.25915e+05 3.15481e+04 -9.43672e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 -1.28591e+02 1.92971e-04 DD step 25816499 load imb.: force 18.2% Step Time Lambda 25816500 516330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34247e+03 1.22595e+04 4.03358e+01 5.01534e+01 -9.15485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52991e+04 -1.53794e+04 -1.26534e+05 3.11544e+04 -9.53800e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 3.20868e+01 2.03105e-04 DD step 25816999 load imb.: force 24.3% Step Time Lambda 25817000 516340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26192e+03 1.22031e+04 2.19206e+01 6.60627e+01 -9.12645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48445e+04 -1.53049e+04 -1.25861e+05 3.14521e+04 -9.44088e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 -8.03751e+01 2.06178e-04 DD step 25817499 load imb.: force 24.9% Step Time Lambda 25817500 516350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04136e+03 1.21991e+04 2.13430e+01 5.60767e+01 -9.11746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46295e+04 -1.52024e+04 -1.25689e+05 3.12420e+04 -9.44466e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 -8.07673e+01 1.90141e-04 DD step 25817999 load imb.: force 24.4% Step Time Lambda 25818000 516360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94602e+03 1.25039e+04 2.96904e+01 5.48606e+01 -9.15958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50366e+04 -1.53491e+04 -1.26447e+05 3.16908e+04 -9.47562e+04 Temperature Pressure (bar) Constr. rmsd 3.03138e+02 1.22936e+01 2.02884e-04 DD step 25818499 load imb.: force 21.7% Step Time Lambda 25818500 516370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04880e+03 1.23596e+04 3.44598e+01 6.26732e+01 -9.13264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49354e+04 -1.53157e+04 -1.26072e+05 3.14884e+04 -9.45835e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 4.85316e+01 1.93739e-04 DD step 25818999 load imb.: force 25.4% Step Time Lambda 25819000 516380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13352e+03 1.22141e+04 3.32140e+01 5.72231e+01 -9.12266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48868e+04 -1.51784e+04 -1.25854e+05 3.14843e+04 -9.43695e+04 Temperature Pressure (bar) Constr. rmsd 3.01163e+02 6.66859e+01 1.93692e-04 DD step 25819499 load imb.: force 26.8% Step Time Lambda 25819500 516390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03734e+03 1.21874e+04 1.47245e+01 7.44715e+01 -9.08659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48509e+04 -1.51035e+04 -1.25506e+05 3.13373e+04 -9.41690e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 -3.85558e+01 1.97542e-04 DD step 25819999 load imb.: force 20.4% Step Time Lambda 25820000 516400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09490e+03 1.22633e+04 4.32344e+01 6.91916e+01 -9.08113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50402e+04 -1.53351e+04 -1.25716e+05 3.13983e+04 -9.43177e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 4.46472e+01 1.85725e-04 DD step 25820499 load imb.: force 20.0% Step Time Lambda 25820500 516410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14305e+03 1.24312e+04 1.76091e+01 6.58995e+01 -9.15190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51858e+04 -1.53903e+04 -1.26437e+05 3.18360e+04 -9.46014e+04 Temperature Pressure (bar) Constr. rmsd 3.04527e+02 6.95508e+00 1.93848e-04 DD step 25820999 load imb.: force 24.2% Step Time Lambda 25821000 516420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16862e+03 1.22000e+04 3.15854e+01 5.22835e+01 -9.14242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50412e+04 -1.53519e+04 -1.26365e+05 3.10160e+04 -9.53487e+04 Temperature Pressure (bar) Constr. rmsd 2.96684e+02 -4.78209e+00 2.09177e-04 DD step 25821499 load imb.: force 25.3% Step Time Lambda 25821500 516430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08706e+03 1.23522e+04 2.53362e+01 5.50316e+01 -9.10871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54004e+04 -1.52640e+04 -1.26232e+05 3.16507e+04 -9.45811e+04 Temperature Pressure (bar) Constr. rmsd 3.02754e+02 -5.54917e+01 1.98705e-04 DD step 25821999 load imb.: force 27.3% Step Time Lambda 25822000 516440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20930e+03 1.24699e+04 1.75070e+01 6.10028e+01 -9.13473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57427e+04 -1.55114e+04 -1.26844e+05 3.13115e+04 -9.55322e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 -1.35258e+00 1.87427e-04 DD step 25822499 load imb.: force 30.8% Step Time Lambda 25822500 516450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19111e+03 1.21302e+04 3.68852e+01 5.80006e+01 -9.15307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44490e+04 -1.51995e+04 -1.25763e+05 3.17880e+04 -9.39750e+04 Temperature Pressure (bar) Constr. rmsd 3.04068e+02 1.99372e+01 1.99518e-04 DD step 25822999 load imb.: force 17.9% Step Time Lambda 25823000 516460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07566e+03 1.23942e+04 5.58068e+01 5.54697e+01 -9.14455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50645e+04 -1.53328e+04 -1.26262e+05 3.20267e+04 -9.42350e+04 Temperature Pressure (bar) Constr. rmsd 3.06351e+02 -5.48797e+01 2.02117e-04 DD step 25823499 load imb.: force 24.5% Step Time Lambda 25823500 516470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94410e+03 1.20878e+04 3.34767e+01 3.31633e+01 -9.13053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46222e+04 -1.52534e+04 -1.26082e+05 3.13044e+04 -9.47780e+04 Temperature Pressure (bar) Constr. rmsd 2.99442e+02 -1.21779e+01 1.95858e-04 DD step 25823999 load imb.: force 22.0% Step Time Lambda 25824000 516480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96678e+03 1.26228e+04 2.80201e+01 4.85982e+01 -9.16351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53584e+04 -1.53536e+04 -1.26681e+05 3.12565e+04 -9.54244e+04 Temperature Pressure (bar) Constr. rmsd 2.98984e+02 6.99779e+01 1.92133e-04 DD step 25824499 load imb.: force 20.8% Step Time Lambda 25824500 516490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09778e+03 1.23876e+04 3.17424e+01 7.10474e+01 -9.13861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43311e+04 -1.52670e+04 -1.25396e+05 3.14676e+04 -9.39285e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 -6.68233e+01 2.05686e-04 DD step 25824999 load imb.: force 20.5% Step Time Lambda 25825000 516500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05632e+03 1.21471e+04 3.89316e+01 6.00451e+01 -9.06834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50516e+04 -1.51925e+04 -1.25625e+05 3.13242e+04 -9.43008e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 -2.20960e+01 1.96558e-04 DD step 25825499 load imb.: force 22.7% Step Time Lambda 25825500 516510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98780e+03 1.22209e+04 2.30032e+01 6.76688e+01 -9.11256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49931e+04 -1.51264e+04 -1.25946e+05 3.14264e+04 -9.45192e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 5.53585e+01 1.96432e-04 DD step 25825999 load imb.: force 20.2% Step Time Lambda 25826000 516520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09217e+03 1.20876e+04 4.54908e+01 6.48584e+01 -9.13556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.52959e+04 -1.26196e+05 3.16718e+04 -9.45244e+04 Temperature Pressure (bar) Constr. rmsd 3.02956e+02 -7.90182e+01 2.10051e-04 DD step 25826499 load imb.: force 17.6% Step Time Lambda 25826500 516530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29476e+03 1.23302e+04 4.28881e+01 6.05565e+01 -9.13409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46502e+04 -1.53414e+04 -1.25604e+05 3.14798e+04 -9.41243e+04 Temperature Pressure (bar) Constr. rmsd 3.01120e+02 -6.13219e+01 1.98011e-04 DD step 25826999 load imb.: force 23.3% Step Time Lambda 25827000 516540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22332e+03 1.26608e+04 1.67308e+01 5.97358e+01 -9.09457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53890e+04 -1.54525e+04 -1.25827e+05 3.15844e+04 -9.42423e+04 Temperature Pressure (bar) Constr. rmsd 3.02120e+02 -6.62270e+01 1.95487e-04 DD step 25827499 load imb.: force 18.6% Step Time Lambda 25827500 516550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11380e+03 1.21008e+04 2.01886e+01 8.23574e+01 -9.07389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42804e+04 -1.52121e+04 -1.24914e+05 3.12714e+04 -9.36429e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 -1.17409e+01 1.89475e-04 DD step 25827999 load imb.: force 24.3% Step Time Lambda 25828000 516560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18229e+03 1.23009e+04 1.86789e+01 5.53712e+01 -9.12016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45098e+04 -1.53206e+04 -1.25475e+05 3.15767e+04 -9.38980e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 3.86476e+01 1.91353e-04 DD step 25828499 load imb.: force 21.7% Step Time Lambda 25828500 516570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07882e+03 1.24703e+04 2.74058e+01 5.46834e+01 -9.04805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48454e+04 -1.53424e+04 -1.25037e+05 3.13480e+04 -9.36890e+04 Temperature Pressure (bar) Constr. rmsd 2.99859e+02 4.44737e+01 1.89578e-04 DD step 25828999 load imb.: force 18.4% Step Time Lambda 25829000 516580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06349e+03 1.22661e+04 2.75880e+01 5.91376e+01 -9.16470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47449e+04 -1.52192e+04 -1.26195e+05 3.07622e+04 -9.54326e+04 Temperature Pressure (bar) Constr. rmsd 2.94255e+02 5.24366e+01 1.84691e-04 DD step 25829499 load imb.: force 21.7% Step Time Lambda 25829500 516590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02987e+03 1.19947e+04 2.07331e+01 7.29405e+01 -9.10059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43246e+04 -1.50260e+04 -1.25238e+05 3.09113e+04 -9.43270e+04 Temperature Pressure (bar) Constr. rmsd 2.95681e+02 -9.14318e+01 1.79686e-04 DD step 25829999 load imb.: force 21.2% Step Time Lambda 25830000 516600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05406e+03 1.22870e+04 3.87973e+01 5.05602e+01 -9.07836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49711e+04 -1.52597e+04 -1.25584e+05 3.14507e+04 -9.41332e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 -2.96644e+01 2.04808e-04 DD step 25830499 load imb.: force 20.1% Step Time Lambda 25830500 516610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21690e+03 1.21631e+04 2.15395e+01 5.41115e+01 -9.10258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51359e+04 -1.54089e+04 -1.26115e+05 3.15499e+04 -9.45650e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 1.36108e+01 1.89359e-04 DD step 25830999 load imb.: force 17.6% Step Time Lambda 25831000 516620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94111e+03 1.24069e+04 3.22909e+01 3.99922e+01 -9.07773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47927e+04 -1.52641e+04 -1.25414e+05 3.19408e+04 -9.34730e+04 Temperature Pressure (bar) Constr. rmsd 3.05530e+02 9.82282e+00 2.03381e-04 DD step 25831499 load imb.: force 19.8% Step Time Lambda 25831500 516630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02500e+03 1.24253e+04 3.60650e+01 7.77074e+01 -9.18551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45955e+04 -1.53608e+04 -1.26247e+05 3.22188e+04 -9.40285e+04 Temperature Pressure (bar) Constr. rmsd 3.08188e+02 3.11333e+01 2.05825e-04 DD step 25831999 load imb.: force 20.3% Step Time Lambda 25832000 516640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25991e+03 1.23979e+04 2.11040e+01 7.19560e+01 -9.16219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50658e+04 -1.53726e+04 -1.26309e+05 3.16018e+04 -9.47077e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 -4.71109e+01 1.86028e-04 DD step 25832499 load imb.: force 26.0% Step Time Lambda 25832500 516650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96809e+03 1.22749e+04 3.54344e+01 7.20193e+01 -9.05512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43250e+04 -1.53798e+04 -1.24906e+05 3.14341e+04 -9.34714e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 -9.80984e+01 1.99015e-04 DD step 25832999 load imb.: force 21.0% Step Time Lambda 25833000 516660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86486e+03 1.22501e+04 3.65196e+01 5.27103e+01 -9.09738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50056e+04 -1.52205e+04 -1.25996e+05 3.13645e+04 -9.46311e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 -4.63148e+01 1.95019e-04 DD step 25833499 load imb.: force 21.9% Step Time Lambda 25833500 516670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11714e+03 1.24544e+04 1.94876e+01 5.69940e+01 -9.13609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49599e+04 -1.53961e+04 -1.26069e+05 3.10228e+04 -9.50462e+04 Temperature Pressure (bar) Constr. rmsd 2.96748e+02 -7.22051e+01 1.99891e-04 DD step 25833999 load imb.: force 27.7% Step Time Lambda 25834000 516680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02357e+03 1.22356e+04 4.41907e+01 8.13847e+01 -9.11439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44402e+04 -1.52947e+04 -1.25494e+05 3.14483e+04 -9.40458e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 2.00310e+01 1.98627e-04 DD step 25834499 load imb.: force 17.9% Step Time Lambda 25834500 516690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21737e+03 1.20284e+04 3.26635e+01 4.01422e+01 -9.05769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46882e+04 -1.52067e+04 -1.25153e+05 3.12394e+04 -9.39138e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 3.75883e+00 1.96351e-04 DD step 25834999 load imb.: force 19.2% Step Time Lambda 25835000 516700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12073e+03 1.23914e+04 2.25499e+01 5.64771e+01 -9.10533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50299e+04 -1.53577e+04 -1.25850e+05 3.17546e+04 -9.40951e+04 Temperature Pressure (bar) Constr. rmsd 3.03749e+02 -4.05037e+01 1.87246e-04 DD step 25835499 load imb.: force 24.9% Step Time Lambda 25835500 516710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02330e+03 1.23832e+04 3.39538e+01 4.65858e+01 -9.11651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44237e+04 -1.52726e+04 -1.25374e+05 3.16087e+04 -9.37657e+04 Temperature Pressure (bar) Constr. rmsd 3.02353e+02 1.21073e+01 2.05485e-04 DD step 25835999 load imb.: force 25.4% Step Time Lambda 25836000 516720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08088e+03 1.22332e+04 1.65699e+01 5.38811e+01 -9.11179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47689e+04 -1.53333e+04 -1.25836e+05 3.09291e+04 -9.49065e+04 Temperature Pressure (bar) Constr. rmsd 2.95852e+02 -9.80012e+01 1.86103e-04 DD step 25836499 load imb.: force 25.7% Step Time Lambda 25836500 516730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89728e+03 1.22935e+04 2.70965e+01 5.73638e+01 -9.11023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48513e+04 -1.51762e+04 -1.25854e+05 3.10367e+04 -9.48177e+04 Temperature Pressure (bar) Constr. rmsd 2.96881e+02 1.06586e+02 2.00649e-04 DD step 25836999 load imb.: force 19.8% Step Time Lambda 25837000 516740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07208e+03 1.22164e+04 1.87923e+01 6.71481e+01 -9.10840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45814e+04 -1.51680e+04 -1.25459e+05 3.14865e+04 -9.39726e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 -4.94358e+00 1.89284e-04 DD step 25837499 load imb.: force 24.4% Step Time Lambda 25837500 516750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09783e+03 1.22387e+04 2.39704e+01 9.26113e+01 -9.14946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46781e+04 -1.53092e+04 -1.26029e+05 3.15782e+04 -9.44505e+04 Temperature Pressure (bar) Constr. rmsd 3.02061e+02 4.40002e+01 1.88259e-04 DD step 25837999 load imb.: force 27.6% Step Time Lambda 25838000 516760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07377e+03 1.23231e+04 3.45954e+01 4.92324e+01 -9.08564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53399e+04 -1.53234e+04 -1.26039e+05 3.17988e+04 -9.42402e+04 Temperature Pressure (bar) Constr. rmsd 3.04171e+02 1.05099e+02 1.98442e-04 DD step 25838499 load imb.: force 18.6% Step Time Lambda 25838500 516770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17157e+03 1.22997e+04 3.30705e+01 5.58985e+01 -9.07629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46157e+04 -1.52844e+04 -1.25103e+05 3.10983e+04 -9.40046e+04 Temperature Pressure (bar) Constr. rmsd 2.97470e+02 6.17629e+01 2.01987e-04 DD step 25838999 load imb.: force 20.5% Step Time Lambda 25839000 516780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15286e+03 1.23403e+04 2.33464e+01 7.91218e+01 -9.14669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49589e+04 -1.52505e+04 -1.26081e+05 3.13365e+04 -9.47443e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 5.33746e+01 1.98083e-04 DD step 25839499 load imb.: force 22.8% Step Time Lambda 25839500 516790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85070e+03 1.22765e+04 4.24036e+01 8.08271e+01 -9.09033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46462e+04 -1.52821e+04 -1.25581e+05 3.12707e+04 -9.43106e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 -4.41056e+01 1.95202e-04 DD step 25839999 load imb.: force 20.8% Step Time Lambda 25840000 516800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12881e+03 1.23593e+04 2.64553e+01 4.68135e+01 -9.11378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47205e+04 -1.54872e+04 -1.25784e+05 3.15125e+04 -9.42716e+04 Temperature Pressure (bar) Constr. rmsd 3.01432e+02 5.38525e+01 2.07172e-04 DD step 25840499 load imb.: force 19.5% Step Time Lambda 25840500 516810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05789e+03 1.23517e+04 3.21268e+01 5.65275e+01 -9.12529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52132e+04 -1.54596e+04 -1.26427e+05 3.11887e+04 -9.52387e+04 Temperature Pressure (bar) Constr. rmsd 2.98335e+02 7.05498e+01 1.81111e-04 DD step 25840999 load imb.: force 18.8% Step Time Lambda 25841000 516820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96396e+03 1.21157e+04 4.22375e+01 7.60198e+01 -9.19208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42191e+04 -1.51042e+04 -1.26046e+05 3.11091e+04 -9.49370e+04 Temperature Pressure (bar) Constr. rmsd 2.97574e+02 -2.84670e+00 1.98768e-04 DD step 25841499 load imb.: force 18.6% Step Time Lambda 25841500 516830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16087e+03 1.21758e+04 2.79385e+01 5.16220e+01 -9.14044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50575e+04 -1.52938e+04 -1.26340e+05 3.17584e+04 -9.45811e+04 Temperature Pressure (bar) Constr. rmsd 3.03785e+02 -2.83477e+01 1.96228e-04 DD step 25841999 load imb.: force 21.8% Step Time Lambda 25842000 516840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13675e+03 1.25250e+04 3.86281e+01 6.78471e+01 -9.10989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53744e+04 -1.54065e+04 -1.26112e+05 3.12568e+04 -9.48547e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 -2.72600e+01 2.05040e-04 DD step 25842499 load imb.: force 21.1% Step Time Lambda 25842500 516850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90962e+03 1.24541e+04 4.33681e+01 5.78495e+01 -9.12915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48546e+04 -1.53064e+04 -1.25988e+05 3.12587e+04 -9.47289e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 -9.20052e+01 1.82912e-04 DD step 25842999 load imb.: force 26.2% Step Time Lambda 25843000 516860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10780e+03 1.22325e+04 2.77736e+01 5.09559e+01 -9.12523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48817e+04 -1.51123e+04 -1.25827e+05 3.18199e+04 -9.40074e+04 Temperature Pressure (bar) Constr. rmsd 3.04373e+02 -2.09758e+01 1.89013e-04 DD step 25843499 load imb.: force 23.7% Step Time Lambda 25843500 516870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11138e+03 1.19972e+04 2.41651e+01 5.34244e+01 -9.10320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46686e+04 -1.51439e+04 -1.25658e+05 3.15832e+04 -9.40751e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 -4.07757e+00 1.94783e-04 DD step 25843999 load imb.: force 28.0% Step Time Lambda 25844000 516880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98328e+03 1.23668e+04 3.93722e+01 7.39978e+01 -9.09703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51723e+04 -1.52668e+04 -1.25946e+05 3.12652e+04 -9.46806e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 1.25233e+01 1.97782e-04 DD step 25844499 load imb.: force 21.4% Step Time Lambda 25844500 516890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08506e+03 1.22464e+04 3.15597e+01 6.32278e+01 -9.12538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45351e+04 -1.51607e+04 -1.25523e+05 3.14309e+04 -9.40925e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 6.20085e+00 1.91362e-04 DD step 25844999 load imb.: force 21.0% Step Time Lambda 25845000 516900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14607e+03 1.23707e+04 2.87627e+01 6.08143e+01 -9.07870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51384e+04 -1.53955e+04 -1.25715e+05 3.19690e+04 -9.37456e+04 Temperature Pressure (bar) Constr. rmsd 3.05799e+02 5.05021e+01 1.92058e-04 DD step 25845499 load imb.: force 21.3% Step Time Lambda 25845500 516910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23193e+03 1.21474e+04 2.32654e+01 6.02955e+01 -9.06399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42380e+04 -1.53102e+04 -1.24725e+05 3.15090e+04 -9.32162e+04 Temperature Pressure (bar) Constr. rmsd 3.01399e+02 5.02537e+01 2.10177e-04 DD step 25845999 load imb.: force 26.0% Step Time Lambda 25846000 516920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17045e+03 1.24555e+04 4.57358e+01 5.77321e+01 -9.11896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50767e+04 -1.54346e+04 -1.25972e+05 3.14635e+04 -9.45081e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 3.04754e+01 1.94022e-04 DD step 25846499 load imb.: force 21.5% Step Time Lambda 25846500 516930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04269e+03 1.20715e+04 3.99681e+01 4.55480e+01 -9.13363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46626e+04 -1.52204e+04 -1.26020e+05 3.11892e+04 -9.48304e+04 Temperature Pressure (bar) Constr. rmsd 2.98340e+02 1.43184e+01 1.91300e-04 DD step 25846999 load imb.: force 20.8% Step Time Lambda 25847000 516940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06389e+03 1.23095e+04 2.47153e+01 5.12931e+01 -9.05657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56810e+04 -1.53459e+04 -1.26143e+05 3.14603e+04 -9.46829e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 2.71221e+01 1.96148e-04 DD step 25847499 load imb.: force 19.8% Step Time Lambda 25847500 516950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97941e+03 1.21328e+04 3.21994e+01 4.87458e+01 -9.05301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42711e+04 -1.52510e+04 -1.24859e+05 3.12904e+04 -9.35686e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 1.72897e+01 1.99112e-04 DD step 25847999 load imb.: force 26.3% Step Time Lambda 25848000 516960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09886e+03 1.20854e+04 3.42078e+01 6.09598e+01 -9.11966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51812e+04 -1.51992e+04 -1.26298e+05 3.17064e+04 -9.45912e+04 Temperature Pressure (bar) Constr. rmsd 3.03287e+02 2.98717e+01 1.92804e-04 DD step 25848499 load imb.: force 21.8% Step Time Lambda 25848500 516970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82161e+03 1.22141e+04 2.93862e+01 4.41960e+01 -9.10835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46729e+04 -1.51886e+04 -1.25836e+05 3.11713e+04 -9.46644e+04 Temperature Pressure (bar) Constr. rmsd 2.98169e+02 1.81044e+01 2.01104e-04 DD step 25848999 load imb.: force 21.8% Step Time Lambda 25849000 516980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97297e+03 1.22707e+04 2.21131e+01 6.06560e+01 -9.11842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47955e+04 -1.51930e+04 -1.25846e+05 3.17074e+04 -9.41389e+04 Temperature Pressure (bar) Constr. rmsd 3.03297e+02 -3.66762e+01 2.08241e-04 DD step 25849499 load imb.: force 20.8% Step Time Lambda 25849500 516990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11301e+03 1.23077e+04 2.42335e+01 6.46365e+01 -9.08004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51553e+04 -1.54388e+04 -1.25885e+05 3.15184e+04 -9.43664e+04 Temperature Pressure (bar) Constr. rmsd 3.01488e+02 8.20863e+01 2.12309e-04 DD step 25849999 load imb.: force 22.8% Step Time Lambda 25850000 517000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06891e+03 1.23992e+04 2.96005e+01 5.95697e+01 -9.11990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51608e+04 -1.53081e+04 -1.26111e+05 3.11266e+04 -9.49840e+04 Temperature Pressure (bar) Constr. rmsd 2.97741e+02 -1.61398e+01 1.99397e-04 DD step 25850499 load imb.: force 17.9% Step Time Lambda 25850500 517010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00768e+03 1.21644e+04 4.01779e+01 5.72155e+01 -9.11166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46435e+04 -1.51586e+04 -1.25649e+05 3.16649e+04 -9.39842e+04 Temperature Pressure (bar) Constr. rmsd 3.02891e+02 5.89422e+01 1.95246e-04 DD step 25850999 load imb.: force 19.0% Step Time Lambda 25851000 517020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02640e+03 1.22171e+04 3.27155e+01 6.20205e+01 -9.11650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51594e+04 -1.53480e+04 -1.26334e+05 3.10515e+04 -9.52826e+04 Temperature Pressure (bar) Constr. rmsd 2.97023e+02 6.69634e+01 1.87581e-04 DD step 25851499 load imb.: force 21.9% Step Time Lambda 25851500 517030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12964e+03 1.23116e+04 2.75094e+01 4.86064e+01 -9.18705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48181e+04 -1.53262e+04 -1.26498e+05 3.13607e+04 -9.51369e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 -6.67446e+01 1.92091e-04 DD step 25851999 load imb.: force 21.4% Step Time Lambda 25852000 517040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87680e+03 1.25070e+04 2.83851e+01 6.45086e+01 -9.06378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54886e+04 -1.54446e+04 -1.26094e+05 3.14128e+04 -9.46814e+04 Temperature Pressure (bar) Constr. rmsd 3.00479e+02 5.83191e+00 1.88818e-04 DD step 25852499 load imb.: force 21.5% Step Time Lambda 25852500 517050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03941e+03 1.19271e+04 2.81501e+01 8.63115e+01 -9.11078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36838e+04 -1.51268e+04 -1.24837e+05 3.11685e+04 -9.36688e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 -8.11314e+00 1.87690e-04 DD step 25852999 load imb.: force 17.7% Step Time Lambda 25853000 517060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07227e+03 1.21839e+04 3.67895e+01 7.58276e+01 -9.10478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46622e+04 -1.52617e+04 -1.25603e+05 3.16772e+04 -9.39257e+04 Temperature Pressure (bar) Constr. rmsd 3.03008e+02 6.24631e+01 1.87829e-04 DD step 25853499 load imb.: force 18.3% Step Time Lambda 25853500 517070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18669e+03 1.20747e+04 2.74437e+01 7.67941e+01 -9.11966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40988e+04 -1.52545e+04 -1.25184e+05 3.10796e+04 -9.41047e+04 Temperature Pressure (bar) Constr. rmsd 2.97291e+02 2.45168e+01 1.91272e-04 DD step 25853999 load imb.: force 18.2% Step Time Lambda 25854000 517080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26015e+03 1.22884e+04 2.95971e+01 8.28695e+01 -9.08358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52172e+04 -1.53849e+04 -1.25777e+05 3.16436e+04 -9.41333e+04 Temperature Pressure (bar) Constr. rmsd 3.02686e+02 8.49793e+01 2.05621e-04 DD step 25854499 load imb.: force 23.2% Step Time Lambda 25854500 517090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23473e+03 1.21865e+04 3.10619e+01 7.00380e+01 -9.12632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46688e+04 -1.52997e+04 -1.25709e+05 3.16648e+04 -9.40446e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 -1.02284e+00 1.95719e-04 DD step 25854999 load imb.: force 19.5% Step Time Lambda 25855000 517100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10437e+03 1.22888e+04 2.08403e+01 8.79767e+01 -9.09618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43509e+04 -1.53314e+04 -1.25142e+05 3.14782e+04 -9.36639e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 1.56474e+00 1.98101e-04 DD step 25855499 load imb.: force 24.5% Step Time Lambda 25855500 517110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17219e+03 1.23751e+04 3.21733e+01 6.72831e+01 -9.10218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45119e+04 -1.52290e+04 -1.25116e+05 3.16207e+04 -9.34953e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 1.19717e+01 2.02163e-04 DD step 25855999 load imb.: force 18.8% Step Time Lambda 25856000 517120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10626e+03 1.22433e+04 2.57771e+01 6.71290e+01 -9.06619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44970e+04 -1.52912e+04 -1.25008e+05 3.14252e+04 -9.35824e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 -1.63386e+01 1.93906e-04 DD step 25856499 load imb.: force 25.8% Step Time Lambda 25856500 517130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17729e+03 1.24336e+04 3.58217e+01 6.15544e+01 -9.11341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45764e+04 -1.52994e+04 -1.25302e+05 3.16317e+04 -9.36699e+04 Temperature Pressure (bar) Constr. rmsd 3.02573e+02 1.72995e+01 1.91939e-04 DD step 25856999 load imb.: force 23.0% Step Time Lambda 25857000 517140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98629e+03 1.23760e+04 4.11939e+01 6.96650e+01 -9.11301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42151e+04 -1.53092e+04 -1.25181e+05 3.17926e+04 -9.33885e+04 Temperature Pressure (bar) Constr. rmsd 3.04112e+02 -1.92784e+01 1.92620e-04 DD step 25857499 load imb.: force 19.5% Step Time Lambda 25857500 517150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33302e+03 1.23170e+04 2.56347e+01 6.60589e+01 -9.07856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46929e+04 -1.52122e+04 -1.24949e+05 3.12336e+04 -9.37153e+04 Temperature Pressure (bar) Constr. rmsd 2.98765e+02 -1.09089e+02 1.98783e-04 DD step 25857999 load imb.: force 21.4% Step Time Lambda 25858000 517160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97289e+03 1.20819e+04 2.50793e+01 7.38747e+01 -9.10608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50586e+04 -1.51668e+04 -1.26132e+05 3.15675e+04 -9.45649e+04 Temperature Pressure (bar) Constr. rmsd 3.01959e+02 1.29842e+02 2.04462e-04 DD step 25858499 load imb.: force 21.9% Step Time Lambda 25858500 517170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99993e+03 1.22014e+04 3.94024e+01 6.90146e+01 -9.11112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45380e+04 -1.51587e+04 -1.25498e+05 3.12798e+04 -9.42183e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 -3.37283e+01 2.04229e-04 DD step 25858999 load imb.: force 19.1% Step Time Lambda 25859000 517180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17147e+03 1.25145e+04 3.20049e+01 6.92374e+01 -9.09835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45482e+04 -1.54189e+04 -1.25163e+05 3.09685e+04 -9.41949e+04 Temperature Pressure (bar) Constr. rmsd 2.96229e+02 1.03212e+02 2.05794e-04 DD step 25859499 load imb.: force 19.9% Step Time Lambda 25859500 517190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04113e+03 1.20845e+04 2.04657e+01 6.08241e+01 -9.07585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44619e+04 -1.52044e+04 -1.25218e+05 3.13644e+04 -9.38534e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 2.79526e+01 2.04032e-04 DD step 25859999 load imb.: force 24.8% Step Time Lambda 25860000 517200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77492e+03 1.24863e+04 3.72859e+01 5.76892e+01 -9.06987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51038e+04 -1.53707e+04 -1.25817e+05 3.10532e+04 -9.47639e+04 Temperature Pressure (bar) Constr. rmsd 2.97039e+02 6.94222e+00 1.94169e-04 DD step 25860499 load imb.: force 22.4% Step Time Lambda 25860500 517210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24813e+03 1.23058e+04 3.99320e+01 7.83059e+01 -9.13208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47878e+04 -1.54593e+04 -1.25896e+05 3.10934e+04 -9.48023e+04 Temperature Pressure (bar) Constr. rmsd 2.97423e+02 3.20449e+01 1.89130e-04 DD step 25860999 load imb.: force 20.3% Step Time Lambda 25861000 517220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04538e+03 1.25263e+04 1.92566e+01 9.12636e+01 -9.08308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56242e+04 -1.55082e+04 -1.26281e+05 3.14991e+04 -9.47819e+04 Temperature Pressure (bar) Constr. rmsd 3.01304e+02 3.99850e+00 1.96986e-04 DD step 25861499 load imb.: force 25.0% Step Time Lambda 25861500 517230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79115e+03 1.24355e+04 2.91257e+01 7.98812e+01 -9.02958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53557e+04 -1.52318e+04 -1.25548e+05 3.13884e+04 -9.41592e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 4.53189e+01 2.00405e-04 DD step 25861999 load imb.: force 21.2% Step Time Lambda 25862000 517240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02421e+03 1.24098e+04 1.70759e+01 5.75715e+01 -9.12015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48306e+04 -1.52914e+04 -1.25815e+05 3.11519e+04 -9.46629e+04 Temperature Pressure (bar) Constr. rmsd 2.97984e+02 1.09216e+02 2.05703e-04 DD step 25862499 load imb.: force 22.3% Step Time Lambda 25862500 517250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15507e+03 1.21852e+04 3.22780e+01 8.77438e+01 -9.08666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49036e+04 -1.53992e+04 -1.25709e+05 3.11759e+04 -9.45331e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 -1.03936e+01 1.88626e-04 DD step 25862999 load imb.: force 22.4% Step Time Lambda 25863000 517260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83241e+03 1.20675e+04 1.85202e+01 5.64121e+01 -9.12118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35927e+04 -1.49831e+04 -1.24813e+05 3.10630e+04 -9.37498e+04 Temperature Pressure (bar) Constr. rmsd 2.97133e+02 -9.54122e+01 1.82518e-04 DD step 25863499 load imb.: force 20.9% Step Time Lambda 25863500 517270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16820e+03 1.22083e+04 3.42101e+01 7.29619e+01 -9.13592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49082e+04 -1.52922e+04 -1.26076e+05 3.12548e+04 -9.48212e+04 Temperature Pressure (bar) Constr. rmsd 2.98967e+02 -4.05726e+01 1.84251e-04 DD step 25863999 load imb.: force 15.9% Step Time Lambda 25864000 517280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25981e+03 1.22616e+04 2.91928e+01 6.98225e+01 -9.15798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49990e+04 -1.53450e+04 -1.26303e+05 3.14886e+04 -9.48148e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 -9.36953e+01 1.91354e-04 DD step 25864499 load imb.: force 17.6% Step Time Lambda 25864500 517290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31017e+03 1.20655e+04 3.68264e+01 9.12142e+01 -9.12959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41772e+04 -1.52189e+04 -1.25188e+05 3.11347e+04 -9.40535e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 -1.22999e+02 1.85252e-04 DD step 25864999 load imb.: force 27.6% Step Time Lambda 25865000 517300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02267e+03 1.23406e+04 3.26302e+01 4.92952e+01 -9.14592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47647e+04 -1.52504e+04 -1.26029e+05 3.10962e+04 -9.49329e+04 Temperature Pressure (bar) Constr. rmsd 2.97451e+02 -8.42242e+01 2.02696e-04 DD step 25865499 load imb.: force 25.4% Step Time Lambda 25865500 517310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15425e+03 1.25238e+04 3.62167e+01 4.85947e+01 -9.09151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53521e+04 -1.53043e+04 -1.25809e+05 3.12132e+04 -9.45954e+04 Temperature Pressure (bar) Constr. rmsd 2.98569e+02 2.07306e+01 2.06556e-04 DD step 25865999 load imb.: force 19.7% Step Time Lambda 25866000 517320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05935e+03 1.24377e+04 2.82339e+01 5.01737e+01 -9.15269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50639e+04 -1.52596e+04 -1.26275e+05 3.13859e+04 -9.48890e+04 Temperature Pressure (bar) Constr. rmsd 3.00222e+02 -2.04855e+01 1.81889e-04 DD step 25866499 load imb.: force 21.7% Step Time Lambda 25866500 517330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22969e+03 1.23151e+04 4.25739e+01 5.28609e+01 -9.13653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46577e+04 -1.53833e+04 -1.25766e+05 3.12786e+04 -9.44876e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 -1.07817e+01 1.90522e-04 DD step 25866999 load imb.: force 18.9% Step Time Lambda 25867000 517340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15822e+03 1.22265e+04 3.15038e+01 7.71847e+01 -9.13061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44499e+04 -1.52308e+04 -1.25493e+05 3.13913e+04 -9.41021e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 -3.36796e+01 1.92506e-04 DD step 25867499 load imb.: force 26.0% Step Time Lambda 25867500 517350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21944e+03 1.23652e+04 4.19218e+01 6.20983e+01 -9.14725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49927e+04 -1.53415e+04 -1.26118e+05 3.14863e+04 -9.46318e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 7.78526e+01 1.81265e-04 DD step 25867999 load imb.: force 19.5% Step Time Lambda 25868000 517360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30531e+03 1.22321e+04 2.15329e+01 7.12979e+01 -9.13810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50203e+04 -1.53180e+04 -1.26089e+05 3.11672e+04 -9.49218e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 4.16596e+01 1.93354e-04 DD step 25868499 load imb.: force 23.6% Step Time Lambda 25868500 517370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02934e+03 1.21945e+04 3.19745e+01 6.60879e+01 -9.07680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49198e+04 -1.53265e+04 -1.25692e+05 3.16673e+04 -9.40251e+04 Temperature Pressure (bar) Constr. rmsd 3.02913e+02 -9.15341e+00 1.98556e-04 DD step 25868999 load imb.: force 18.8% Step Time Lambda 25869000 517380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04744e+03 1.21615e+04 4.95417e+01 6.97730e+01 -9.10343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49053e+04 -1.51600e+04 -1.25771e+05 3.09553e+04 -9.48160e+04 Temperature Pressure (bar) Constr. rmsd 2.96102e+02 2.68408e+00 1.87621e-04 DD step 25869499 load imb.: force 21.5% Step Time Lambda 25869500 517390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03897e+03 1.25251e+04 2.16118e+01 6.57946e+01 -9.11859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50315e+04 -1.53679e+04 -1.25934e+05 3.12965e+04 -9.46372e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 4.37119e+01 1.96276e-04 DD step 25869999 load imb.: force 24.7% Step Time Lambda 25870000 517400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98578e+03 1.22979e+04 1.81944e+01 7.78515e+01 -9.11365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45919e+04 -1.52516e+04 -1.25600e+05 3.15840e+04 -9.40162e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 -6.20174e+01 1.99597e-04 DD step 25870499 load imb.: force 18.6% Step Time Lambda 25870500 517410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25944e+03 1.19483e+04 2.67121e+01 5.57149e+01 -9.13212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42411e+04 -1.53026e+04 -1.25575e+05 3.10397e+04 -9.45350e+04 Temperature Pressure (bar) Constr. rmsd 2.96910e+02 1.59431e+01 2.04368e-04 DD step 25870999 load imb.: force 20.9% Step Time Lambda 25871000 517420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09231e+03 1.20559e+04 2.43179e+01 7.80847e+01 -9.08310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45598e+04 -1.51658e+04 -1.25306e+05 3.10043e+04 -9.43018e+04 Temperature Pressure (bar) Constr. rmsd 2.96571e+02 2.61536e+01 2.08249e-04 DD step 25871499 load imb.: force 18.3% Step Time Lambda 25871500 517430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97268e+03 1.23545e+04 3.27016e+01 8.06594e+01 -9.04537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47091e+04 -1.52711e+04 -1.24993e+05 3.15282e+04 -9.34652e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 2.61149e+01 1.95929e-04 DD step 25871999 load imb.: force 22.7% Step Time Lambda 25872000 517440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00633e+03 1.20886e+04 2.28484e+01 5.13712e+01 -9.12550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45178e+04 -1.51307e+04 -1.25734e+05 3.11757e+04 -9.45587e+04 Temperature Pressure (bar) Constr. rmsd 2.98211e+02 -1.65535e+01 1.91589e-04 DD step 25872499 load imb.: force 23.0% Step Time Lambda 25872500 517450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11373e+03 1.22928e+04 3.22965e+01 7.06086e+01 -9.09649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48673e+04 -1.53584e+04 -1.25681e+05 3.14378e+04 -9.42433e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 -8.52132e-01 1.99149e-04 DD step 25872999 load imb.: force 21.9% Step Time Lambda 25873000 517460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13078e+03 1.22685e+04 3.57494e+01 9.57359e+01 -9.09530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51110e+04 -1.53213e+04 -1.25855e+05 3.17781e+04 -9.40765e+04 Temperature Pressure (bar) Constr. rmsd 3.03973e+02 8.17052e+01 2.03330e-04 DD step 25873499 load imb.: force 21.4% Step Time Lambda 25873500 517470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03597e+03 1.22666e+04 3.03720e+01 6.00452e+01 -9.07266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45569e+04 -1.51680e+04 -1.25059e+05 3.14407e+04 -9.36179e+04 Temperature Pressure (bar) Constr. rmsd 3.00745e+02 3.23625e+01 2.04542e-04 DD step 25873999 load imb.: force 19.5% Step Time Lambda 25874000 517480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24717e+03 1.20505e+04 1.85808e+01 6.15527e+01 -9.11015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39470e+04 -1.51525e+04 -1.24823e+05 3.08165e+04 -9.40066e+04 Temperature Pressure (bar) Constr. rmsd 2.94775e+02 -1.29191e+01 1.95537e-04 DD step 25874499 load imb.: force 23.8% Step Time Lambda 25874500 517490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91381e+03 1.20884e+04 2.52059e+01 4.74208e+01 -9.05949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44332e+04 -1.52479e+04 -1.25201e+05 3.11861e+04 -9.40151e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 5.59135e+01 1.91363e-04 DD step 25874999 load imb.: force 21.3% Step Time Lambda 25875000 517500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14475e+03 1.23117e+04 2.25986e+01 6.28541e+01 -9.11373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53244e+04 -1.53189e+04 -1.26239e+05 3.15093e+04 -9.47294e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 1.07052e+02 2.04001e-04 DD step 25875499 load imb.: force 28.7% Step Time Lambda 25875500 517510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12424e+03 1.21925e+04 2.76848e+01 5.00469e+01 -9.16985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42525e+04 -1.52501e+04 -1.25807e+05 3.13893e+04 -9.44172e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 2.27496e+01 1.91167e-04 DD step 25875999 load imb.: force 17.7% Step Time Lambda 25876000 517520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20575e+03 1.21828e+04 2.79835e+01 5.33425e+01 -9.09979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41123e+04 -1.52881e+04 -1.24928e+05 3.14506e+04 -9.34778e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 -9.48541e+01 1.91864e-04 DD step 25876499 load imb.: force 20.5% Step Time Lambda 25876500 517530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00621e+03 1.23862e+04 3.08389e+01 5.68860e+01 -9.10032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51176e+04 -1.53911e+04 -1.26032e+05 3.10136e+04 -9.50182e+04 Temperature Pressure (bar) Constr. rmsd 2.96660e+02 5.44506e+01 1.93628e-04 DD step 25876999 load imb.: force 23.6% Step Time Lambda 25877000 517540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00823e+03 1.21694e+04 2.61387e+01 5.15902e+01 -9.08971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47238e+04 -1.51246e+04 -1.25490e+05 3.15420e+04 -9.39482e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 -3.51398e+00 1.99015e-04 DD step 25877499 load imb.: force 18.4% Step Time Lambda 25877500 517550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86701e+03 1.21474e+04 1.86943e+01 6.70920e+01 -9.06399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50907e+04 -1.52971e+04 -1.25927e+05 3.13215e+04 -9.46060e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 -4.43166e+01 1.89757e-04 DD step 25877999 load imb.: force 18.0% Step Time Lambda 25878000 517560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21583e+03 1.25057e+04 2.71412e+01 4.84480e+01 -9.08558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51721e+04 -1.52759e+04 -1.25507e+05 3.14487e+04 -9.40580e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 4.48845e+01 2.00548e-04 DD step 25878499 load imb.: force 20.8% Step Time Lambda 25878500 517570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00214e+03 1.24305e+04 3.99192e+01 4.12627e+01 -9.11260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50697e+04 -1.52847e+04 -1.25966e+05 3.14830e+04 -9.44835e+04 Temperature Pressure (bar) Constr. rmsd 3.01150e+02 2.24982e+01 2.15669e-04 DD step 25878999 load imb.: force 25.2% Step Time Lambda 25879000 517580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02075e+03 1.23531e+04 3.78351e+01 6.32241e+01 -9.12691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54634e+04 -1.52822e+04 -1.26540e+05 3.10239e+04 -9.55158e+04 Temperature Pressure (bar) Constr. rmsd 2.96759e+02 1.19052e+02 2.06273e-04 DD step 25879499 load imb.: force 18.0% Step Time Lambda 25879500 517590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92102e+03 1.22249e+04 3.15629e+01 6.07567e+01 -9.13667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48055e+04 -1.52616e+04 -1.26196e+05 3.10463e+04 -9.51493e+04 Temperature Pressure (bar) Constr. rmsd 2.96973e+02 4.66524e+01 1.86347e-04 DD step 25879999 load imb.: force 19.4% Step Time Lambda 25880000 517600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96715e+03 1.24215e+04 2.82551e+01 6.79229e+01 -9.15034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51094e+04 -1.53649e+04 -1.26493e+05 3.14695e+04 -9.50234e+04 Temperature Pressure (bar) Constr. rmsd 3.01021e+02 -2.04139e+01 1.97242e-04 DD step 25880499 load imb.: force 18.9% Step Time Lambda 25880500 517610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03489e+03 1.22996e+04 3.03094e+01 5.92554e+01 -9.10887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44894e+04 -1.51672e+04 -1.25321e+05 3.15319e+04 -9.37893e+04 Temperature Pressure (bar) Constr. rmsd 3.01618e+02 3.35343e+01 1.99542e-04 DD step 25880999 load imb.: force 22.3% Step Time Lambda 25881000 517620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12234e+03 1.24514e+04 2.11180e+01 9.52940e+01 -9.12856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49692e+04 -1.52717e+04 -1.25836e+05 3.15859e+04 -9.42505e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 -2.00472e+01 1.96427e-04 DD step 25881499 load imb.: force 19.0% Step Time Lambda 25881500 517630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04930e+03 1.21664e+04 4.12744e+01 6.44388e+01 -9.13588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45231e+04 -1.51757e+04 -1.25736e+05 3.10721e+04 -9.46641e+04 Temperature Pressure (bar) Constr. rmsd 2.97220e+02 -8.44577e+00 1.98287e-04 DD step 25881999 load imb.: force 24.3% Step Time Lambda 25882000 517640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21432e+03 1.23483e+04 3.88673e+01 5.84594e+01 -9.13423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52011e+04 -1.54225e+04 -1.26306e+05 3.07759e+04 -9.55301e+04 Temperature Pressure (bar) Constr. rmsd 2.94386e+02 -6.05868e+01 1.89319e-04 DD step 25882499 load imb.: force 21.0% Step Time Lambda 25882500 517650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17326e+03 1.22630e+04 4.07530e+01 1.05158e+02 -9.05219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53140e+04 -1.53445e+04 -1.25598e+05 3.11690e+04 -9.44293e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 1.14634e+02 1.92983e-04 DD step 25882999 load imb.: force 18.6% Step Time Lambda 25883000 517660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13787e+03 1.22176e+04 3.10015e+01 4.68161e+01 -9.06357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48059e+04 -1.52913e+04 -1.25300e+05 3.14985e+04 -9.38011e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 2.57168e+01 1.86679e-04 DD step 25883499 load imb.: force 22.7% Step Time Lambda 25883500 517670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20894e+03 1.22733e+04 3.22618e+01 6.11906e+01 -9.06091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49295e+04 -1.53780e+04 -1.25341e+05 3.14042e+04 -9.39368e+04 Temperature Pressure (bar) Constr. rmsd 3.00396e+02 -2.05641e+01 1.92271e-04 DD step 25883999 load imb.: force 21.6% Step Time Lambda 25884000 517680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14589e+03 1.22223e+04 3.55356e+01 5.41000e+01 -9.09275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48156e+04 -1.51969e+04 -1.25482e+05 3.11863e+04 -9.42959e+04 Temperature Pressure (bar) Constr. rmsd 2.98312e+02 -8.00027e+00 1.90973e-04 DD step 25884499 load imb.: force 19.2% Step Time Lambda 25884500 517690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97238e+03 1.23719e+04 2.82555e+01 5.18151e+01 -9.04490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52033e+04 -1.52960e+04 -1.25524e+05 3.10762e+04 -9.44478e+04 Temperature Pressure (bar) Constr. rmsd 2.97259e+02 1.63818e+02 1.93902e-04 DD step 25884999 load imb.: force 22.0% Step Time Lambda 25885000 517700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02415e+03 1.26301e+04 3.23964e+01 6.16214e+01 -9.04277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60235e+04 -1.55300e+04 -1.26233e+05 3.19744e+04 -9.42585e+04 Temperature Pressure (bar) Constr. rmsd 3.05851e+02 1.42788e+02 1.98630e-04 DD step 25885499 load imb.: force 22.1% Step Time Lambda 25885500 517710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13703e+03 1.22634e+04 3.29296e+01 4.16460e+01 -9.04567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46883e+04 -1.53766e+04 -1.25047e+05 3.19056e+04 -9.31410e+04 Temperature Pressure (bar) Constr. rmsd 3.05193e+02 2.28709e+01 1.89287e-04 DD step 25885999 load imb.: force 20.6% Step Time Lambda 25886000 517720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99632e+03 1.24877e+04 3.51981e+01 4.29346e+01 -9.10460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49366e+04 -1.52875e+04 -1.25708e+05 3.10442e+04 -9.46638e+04 Temperature Pressure (bar) Constr. rmsd 2.96953e+02 5.58210e+01 1.93248e-04 DD step 25886499 load imb.: force 17.3% Step Time Lambda 25886500 517730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02443e+03 1.22543e+04 4.31485e+01 3.79142e+01 -9.14026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48900e+04 -1.52087e+04 -1.26142e+05 3.12089e+04 -9.49327e+04 Temperature Pressure (bar) Constr. rmsd 2.98528e+02 -4.58314e+01 1.93775e-04 DD step 25886999 load imb.: force 19.0% Step Time Lambda 25887000 517740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03341e+03 1.25554e+04 2.25383e+01 7.23724e+01 -9.13504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51860e+04 -1.53532e+04 -1.26206e+05 3.12203e+04 -9.49857e+04 Temperature Pressure (bar) Constr. rmsd 2.98637e+02 -4.38719e+01 1.90528e-04 DD step 25887499 load imb.: force 20.3% Step Time Lambda 25887500 517750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24209e+03 1.22383e+04 3.09327e+01 7.38611e+01 -9.11783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44099e+04 -1.52884e+04 -1.25291e+05 3.14774e+04 -9.38140e+04 Temperature Pressure (bar) Constr. rmsd 3.01097e+02 -4.03038e+01 2.01235e-04 DD step 25887999 load imb.: force 22.8% Step Time Lambda 25888000 517760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93808e+03 1.24379e+04 3.84457e+01 6.16673e+01 -9.08524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54425e+04 -1.52377e+04 -1.26056e+05 3.13923e+04 -9.46642e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 -2.97965e+01 2.03067e-04 DD step 25888499 load imb.: force 23.0% Step Time Lambda 25888500 517770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14311e+03 1.22319e+04 4.56771e+01 6.03076e+01 -9.10554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47283e+04 -1.53450e+04 -1.25648e+05 3.12679e+04 -9.43799e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 -1.60218e+01 1.94285e-04 DD step 25888999 load imb.: force 24.0% Step Time Lambda 25889000 517780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23947e+03 1.22888e+04 2.70614e+01 5.33043e+01 -9.14162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51043e+04 -1.52971e+04 -1.26209e+05 3.13292e+04 -9.48798e+04 Temperature Pressure (bar) Constr. rmsd 2.99679e+02 6.21198e+01 1.87074e-04 DD step 25889499 load imb.: force 21.8% Step Time Lambda 25889500 517790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12156e+03 1.25821e+04 2.15452e+01 5.72008e+01 -9.13341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49151e+04 -1.53605e+04 -1.25827e+05 3.17385e+04 -9.40888e+04 Temperature Pressure (bar) Constr. rmsd 3.03594e+02 -3.34699e+01 2.08198e-04 DD step 25889999 load imb.: force 18.6% Step Time Lambda 25890000 517800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10586e+03 1.22709e+04 3.01864e+01 6.03784e+01 -9.11108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53680e+04 -1.52873e+04 -1.26299e+05 3.16637e+04 -9.46351e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 1.08954e+01 1.98442e-04 DD step 25890499 load imb.: force 22.8% Step Time Lambda 25890500 517810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14763e+03 1.22742e+04 4.17916e+01 6.02292e+01 -9.13776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51166e+04 -1.52891e+04 -1.26260e+05 3.13145e+04 -9.49451e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 -7.28888e+00 1.85457e-04 DD step 25890999 load imb.: force 19.5% Step Time Lambda 25891000 517820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02639e+03 1.23927e+04 3.57214e+01 7.21438e+01 -9.07085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49259e+04 -1.51991e+04 -1.25307e+05 3.10278e+04 -9.42788e+04 Temperature Pressure (bar) Constr. rmsd 2.96796e+02 -7.91230e+01 1.89368e-04 DD step 25891499 load imb.: force 18.9% Step Time Lambda 25891500 517830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13405e+03 1.23195e+04 4.03471e+01 5.70956e+01 -9.07022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46830e+04 -1.52911e+04 -1.25125e+05 3.15469e+04 -9.35784e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 -4.57470e+01 1.90277e-04 DD step 25891999 load imb.: force 23.4% Step Time Lambda 25892000 517840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90741e+03 1.23792e+04 4.06259e+01 5.47731e+01 -9.10626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50663e+04 -1.52605e+04 -1.26007e+05 3.14202e+04 -9.45872e+04 Temperature Pressure (bar) Constr. rmsd 3.00550e+02 8.38879e+01 1.94859e-04 DD step 25892499 load imb.: force 23.8% Step Time Lambda 25892500 517850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08460e+03 1.22748e+04 2.53919e+01 5.04105e+01 -9.08185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52701e+04 -1.52697e+04 -1.25923e+05 3.15109e+04 -9.44122e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 3.56005e+01 1.97047e-04 DD step 25892999 load imb.: force 18.4% Step Time Lambda 25893000 517860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99224e+03 1.21530e+04 3.43277e+01 5.56064e+01 -9.11006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46731e+04 -1.52551e+04 -1.25794e+05 3.11535e+04 -9.46402e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 -4.41897e+01 1.85331e-04 DD step 25893499 load imb.: force 20.0% Step Time Lambda 25893500 517870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95610e+03 1.21595e+04 2.77795e+01 5.65142e+01 -9.09219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49348e+04 -1.52465e+04 -1.25903e+05 3.11370e+04 -9.47664e+04 Temperature Pressure (bar) Constr. rmsd 2.97841e+02 5.88116e+01 1.89256e-04 DD step 25893999 load imb.: force 18.9% Step Time Lambda 25894000 517880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10627e+03 1.22199e+04 4.06870e+01 7.30265e+01 -9.11388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50354e+04 -1.52066e+04 -1.25941e+05 3.12427e+04 -9.46982e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 -3.37611e+01 1.95342e-04 DD step 25894499 load imb.: force 25.3% Step Time Lambda 25894500 517890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12654e+03 1.22277e+04 2.75305e+01 5.77640e+01 -9.13382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44975e+04 -1.52188e+04 -1.25615e+05 3.12840e+04 -9.43311e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 -7.35333e+00 1.85522e-04 DD step 25894999 load imb.: force 22.2% Step Time Lambda 25895000 517900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97100e+03 1.20442e+04 3.16297e+01 7.44284e+01 -9.06188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47314e+04 -1.51498e+04 -1.25379e+05 3.16250e+04 -9.37537e+04 Temperature Pressure (bar) Constr. rmsd 3.02508e+02 7.34628e+01 1.96071e-04 DD step 25895499 load imb.: force 18.7% Step Time Lambda 25895500 517910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96692e+03 1.24193e+04 5.31908e+01 4.52587e+01 -9.05578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50988e+04 -1.53914e+04 -1.25563e+05 3.10479e+04 -9.45154e+04 Temperature Pressure (bar) Constr. rmsd 2.96988e+02 9.83791e+01 1.95630e-04 DD step 25895999 load imb.: force 22.9% Step Time Lambda 25896000 517920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17730e+03 1.22615e+04 2.45711e+01 5.62233e+01 -9.15855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48662e+04 -1.53302e+04 -1.26262e+05 3.13572e+04 -9.49050e+04 Temperature Pressure (bar) Constr. rmsd 2.99947e+02 8.80135e+01 1.97251e-04 DD step 25896499 load imb.: force 21.9% Step Time Lambda 25896500 517930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91643e+03 1.23764e+04 3.22198e+01 4.75575e+01 -9.11636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47279e+04 -1.52912e+04 -1.25810e+05 3.14155e+04 -9.43947e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 -4.57253e+00 1.86402e-04 DD step 25896999 load imb.: force 22.3% Step Time Lambda 25897000 517940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03462e+03 1.22571e+04 2.95168e+01 6.68039e+01 -9.06258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48474e+04 -1.53357e+04 -1.25421e+05 3.12305e+04 -9.41903e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 1.91588e+00 1.93997e-04 DD step 25897499 load imb.: force 20.9% Step Time Lambda 25897500 517950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23069e+03 1.22526e+04 4.65985e+01 5.78120e+01 -9.15774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46877e+04 -1.52864e+04 -1.25964e+05 3.13533e+04 -9.46105e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 1.03006e+02 2.00638e-04 DD step 25897999 load imb.: force 19.5% Step Time Lambda 25898000 517960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22169e+03 1.22912e+04 2.78245e+01 5.46483e+01 -9.08184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47248e+04 -1.52279e+04 -1.25176e+05 3.16888e+04 -9.34870e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 5.83372e+00 1.95270e-04 DD step 25898499 load imb.: force 21.3% Step Time Lambda 25898500 517970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12109e+03 1.20235e+04 4.78262e+01 7.29164e+01 -9.11101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40628e+04 -1.50747e+04 -1.24982e+05 3.17159e+04 -9.32663e+04 Temperature Pressure (bar) Constr. rmsd 3.03378e+02 5.40051e+01 1.96026e-04 DD step 25898999 load imb.: force 24.6% Step Time Lambda 25899000 517980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07802e+03 1.21765e+04 4.15263e+01 6.81553e+01 -9.13606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43870e+04 -1.52889e+04 -1.25672e+05 3.16043e+04 -9.40680e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 6.09074e+01 1.86897e-04 DD step 25899499 load imb.: force 18.3% Step Time Lambda 25899500 517990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00009e+03 1.22951e+04 3.45069e+01 4.15371e+01 -9.11718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47445e+04 -1.52326e+04 -1.25778e+05 3.11193e+04 -9.46583e+04 Temperature Pressure (bar) Constr. rmsd 2.97671e+02 3.44921e-01 1.94142e-04 DD step 25899999 load imb.: force 24.6% Step Time Lambda 25900000 518000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00355e+03 1.21521e+04 2.97263e+01 7.02235e+01 -9.09256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44553e+04 -1.52893e+04 -1.25415e+05 3.10972e+04 -9.43173e+04 Temperature Pressure (bar) Constr. rmsd 2.97460e+02 8.20411e+01 1.92047e-04 DD step 25900499 load imb.: force 19.5% Step Time Lambda 25900500 518010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00285e+03 1.22622e+04 2.38694e+01 6.24819e+01 -9.13738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44354e+04 -1.51910e+04 -1.25649e+05 3.15053e+04 -9.41435e+04 Temperature Pressure (bar) Constr. rmsd 3.01363e+02 3.86881e+01 1.99635e-04 DD step 25900999 load imb.: force 24.6% Step Time Lambda 25901000 518020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34052e+03 1.23164e+04 3.13691e+01 6.06847e+01 -9.13501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44932e+04 -1.54228e+04 -1.25517e+05 3.14035e+04 -9.41136e+04 Temperature Pressure (bar) Constr. rmsd 3.00390e+02 5.29692e+00 1.95579e-04 DD step 25901499 load imb.: force 18.7% Step Time Lambda 25901500 518030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08761e+03 1.22962e+04 3.66783e+01 7.81136e+01 -9.15468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51744e+04 -1.53349e+04 -1.26557e+05 3.13138e+04 -9.52437e+04 Temperature Pressure (bar) Constr. rmsd 2.99532e+02 3.39314e+01 2.07279e-04 DD step 25901999 load imb.: force 22.4% Step Time Lambda 25902000 518040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09207e+03 1.22485e+04 3.49219e+01 5.47450e+01 -9.14856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55804e+04 -1.55575e+04 -1.27193e+05 3.13190e+04 -9.58744e+04 Temperature Pressure (bar) Constr. rmsd 2.99581e+02 6.75489e+01 1.97024e-04 DD step 25902499 load imb.: force 18.4% Step Time Lambda 25902500 518050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97799e+03 1.22028e+04 3.23040e+01 5.41694e+01 -9.08155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43008e+04 -1.51858e+04 -1.25035e+05 3.13328e+04 -9.37020e+04 Temperature Pressure (bar) Constr. rmsd 2.99713e+02 -7.05805e+01 1.87969e-04 DD step 25902999 load imb.: force 17.5% Step Time Lambda 25903000 518060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03199e+03 1.21508e+04 4.42831e+01 5.13305e+01 -9.11083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46228e+04 -1.52840e+04 -1.25737e+05 3.16082e+04 -9.41285e+04 Temperature Pressure (bar) Constr. rmsd 3.02348e+02 4.13519e-01 2.12738e-04 DD step 25903499 load imb.: force 22.3% Step Time Lambda 25903500 518070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12425e+03 1.23257e+04 3.71032e+01 7.29930e+01 -9.06393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57983e+04 -1.54852e+04 -1.26363e+05 3.15936e+04 -9.47691e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 6.40032e-01 1.92407e-04 DD step 25903999 load imb.: force 26.3% Step Time Lambda 25904000 518080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05867e+03 1.21257e+04 2.86414e+01 6.03059e+01 -9.07944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50513e+04 -1.53959e+04 -1.25968e+05 3.12818e+04 -9.46864e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 1.55908e+01 1.85739e-04 DD step 25904499 load imb.: force 21.9% Step Time Lambda 25904500 518090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85461e+03 1.24135e+04 3.30540e+01 5.74053e+01 -9.06025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47459e+04 -1.53324e+04 -1.25322e+05 3.07964e+04 -9.45258e+04 Temperature Pressure (bar) Constr. rmsd 2.94583e+02 -7.62094e+01 2.00884e-04 DD step 25904999 load imb.: force 17.9% Step Time Lambda 25905000 518100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11424e+03 1.23009e+04 6.15299e+01 5.16753e+01 -9.05348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45733e+04 -1.52317e+04 -1.24811e+05 3.15757e+04 -9.32357e+04 Temperature Pressure (bar) Constr. rmsd 3.02037e+02 9.18358e+01 2.11603e-04 DD step 25905499 load imb.: force 20.5% Step Time Lambda 25905500 518110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93675e+03 1.23037e+04 3.43103e+01 4.65129e+01 -9.12420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44864e+04 -1.51566e+04 -1.25564e+05 3.19559e+04 -9.36078e+04 Temperature Pressure (bar) Constr. rmsd 3.05673e+02 1.27821e+01 2.13519e-04 DD step 25905999 load imb.: force 17.8% Step Time Lambda 25906000 518120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91304e+03 1.23706e+04 3.49375e+01 8.45610e+01 -9.11019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51198e+04 -1.52384e+04 -1.26057e+05 3.15617e+04 -9.44952e+04 Temperature Pressure (bar) Constr. rmsd 3.01903e+02 -1.18183e+01 2.03507e-04 DD step 25906499 load imb.: force 17.3% Step Time Lambda 25906500 518130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06412e+03 1.24271e+04 2.90387e+01 7.43796e+01 -9.08590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46597e+04 -1.54490e+04 -1.25373e+05 3.18059e+04 -9.35672e+04 Temperature Pressure (bar) Constr. rmsd 3.04239e+02 -4.97250e+01 1.99586e-04 DD step 25906999 load imb.: force 19.6% Step Time Lambda 25907000 518140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95587e+03 1.22408e+04 2.50317e+01 5.17950e+01 -9.12533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47889e+04 -1.53120e+04 -1.26081e+05 3.13110e+04 -9.47696e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 -4.00295e+01 1.88261e-04 DD step 25907499 load imb.: force 20.7% Step Time Lambda 25907500 518150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23772e+03 1.23961e+04 3.45060e+01 5.83014e+01 -9.03107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47513e+04 -1.53781e+04 -1.24714e+05 3.12231e+04 -9.34905e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 -1.38149e+02 2.03963e-04 DD step 25907999 load imb.: force 20.5% Step Time Lambda 25908000 518160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07733e+03 1.22499e+04 2.62986e+01 6.10501e+01 -9.06024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45055e+04 -1.51838e+04 -1.24877e+05 3.15310e+04 -9.33461e+04 Temperature Pressure (bar) Constr. rmsd 3.01609e+02 -5.33174e+01 1.91690e-04 DD step 25908499 load imb.: force 20.8% Step Time Lambda 25908500 518170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89560e+03 1.23198e+04 3.66073e+01 5.69645e+01 -9.12616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44561e+04 -1.52343e+04 -1.25643e+05 3.13868e+04 -9.42563e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 8.32167e+01 1.98759e-04 DD step 25908999 load imb.: force 24.9% Step Time Lambda 25909000 518180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27015e+03 1.23155e+04 4.06699e+01 6.28356e+01 -9.09382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52766e+04 -1.51708e+04 -1.25697e+05 3.11366e+04 -9.45600e+04 Temperature Pressure (bar) Constr. rmsd 2.97836e+02 -1.72143e+00 1.99605e-04 DD step 25909499 load imb.: force 20.4% Step Time Lambda 25909500 518190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24003e+03 1.24086e+04 5.99814e+01 4.20907e+01 -9.08522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53769e+04 -1.55012e+04 -1.25980e+05 3.19077e+04 -9.40719e+04 Temperature Pressure (bar) Constr. rmsd 3.05212e+02 -4.04387e+01 1.95271e-04 DD step 25909999 load imb.: force 19.7% Step Time Lambda 25910000 518200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05694e+03 1.22118e+04 3.91078e+01 5.21609e+01 -9.16747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47896e+04 -1.51703e+04 -1.26275e+05 3.10735e+04 -9.52010e+04 Temperature Pressure (bar) Constr. rmsd 2.97234e+02 -9.60183e+01 1.92119e-04 DD step 25910499 load imb.: force 21.4% Step Time Lambda 25910500 518210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98280e+03 1.20778e+04 4.35073e+01 5.36919e+01 -9.05712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48445e+04 -1.50724e+04 -1.25330e+05 3.12122e+04 -9.41181e+04 Temperature Pressure (bar) Constr. rmsd 2.98560e+02 -3.05697e+01 1.94886e-04 DD step 25910999 load imb.: force 23.0% Step Time Lambda 25911000 518220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28002e+03 1.23654e+04 3.74618e+01 7.20754e+01 -9.05317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53490e+04 -1.53788e+04 -1.25505e+05 3.11575e+04 -9.43470e+04 Temperature Pressure (bar) Constr. rmsd 2.98037e+02 -4.48965e+01 1.95308e-04 DD step 25911499 load imb.: force 20.1% Step Time Lambda 25911500 518230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95527e+03 1.24851e+04 2.61468e+01 6.22475e+01 -9.13696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50819e+04 -1.51270e+04 -1.26050e+05 3.15438e+04 -9.45059e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 -2.23004e+01 2.09884e-04 DD step 25911999 load imb.: force 20.4% Step Time Lambda 25912000 518240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20968e+03 1.21820e+04 2.97276e+01 8.41094e+01 -9.09185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47172e+04 -1.52114e+04 -1.25342e+05 3.10926e+04 -9.42490e+04 Temperature Pressure (bar) Constr. rmsd 2.97416e+02 2.45346e+01 1.91990e-04 DD step 25912499 load imb.: force 21.1% Step Time Lambda 25912500 518250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16637e+03 1.23898e+04 4.68249e+01 4.72318e+01 -9.14622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48804e+04 -1.52877e+04 -1.25980e+05 3.10463e+04 -9.49338e+04 Temperature Pressure (bar) Constr. rmsd 2.96973e+02 7.16626e+00 1.92267e-04 DD step 25912999 load imb.: force 18.4% Step Time Lambda 25913000 518260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92983e+03 1.21448e+04 2.60545e+01 4.55856e+01 -9.06160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50419e+04 -1.52976e+04 -1.25809e+05 3.15679e+04 -9.42413e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 8.08531e+01 1.86665e-04 DD step 25913499 load imb.: force 19.1% Step Time Lambda 25913500 518270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95502e+03 1.23498e+04 2.11872e+01 6.79308e+01 -9.11402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51224e+04 -1.52805e+04 -1.26149e+05 3.14054e+04 -9.47438e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 3.35346e+01 2.10611e-04 DD step 25913999 load imb.: force 21.0% Step Time Lambda 25914000 518280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11284e+03 1.22151e+04 2.42676e+01 7.58610e+01 -9.12657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51004e+04 -1.52830e+04 -1.26221e+05 3.12747e+04 -9.49463e+04 Temperature Pressure (bar) Constr. rmsd 2.99158e+02 2.01586e+01 1.93726e-04 DD step 25914499 load imb.: force 17.5% Step Time Lambda 25914500 518290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19805e+03 1.23759e+04 4.10163e+01 5.25139e+01 -9.11350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50010e+04 -1.53242e+04 -1.25793e+05 3.14867e+04 -9.43061e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 7.15112e+01 1.99681e-04 DD step 25914999 load imb.: force 18.2% Step Time Lambda 25915000 518300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04615e+03 1.21928e+04 3.69173e+01 6.09561e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50429e+04 -1.53469e+04 -1.26420e+05 3.13745e+04 -9.50456e+04 Temperature Pressure (bar) Constr. rmsd 3.00113e+02 -5.64968e+01 1.90423e-04 DD step 25915499 load imb.: force 20.2% Step Time Lambda 25915500 518310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84496e+03 1.24562e+04 5.04649e+01 6.99859e+01 -9.11365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51112e+04 -1.52146e+04 -1.26041e+05 3.13251e+04 -9.47156e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 -3.70750e+01 1.94945e-04 DD step 25915999 load imb.: force 20.0% Step Time Lambda 25916000 518320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14871e+03 1.21585e+04 3.22240e+01 6.43652e+01 -9.08717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44541e+04 -1.52457e+04 -1.25168e+05 3.16711e+04 -9.34967e+04 Temperature Pressure (bar) Constr. rmsd 3.02949e+02 -5.06374e+01 1.91890e-04 DD step 25916499 load imb.: force 21.6% Step Time Lambda 25916500 518330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82467e+03 1.22537e+04 2.85523e+01 7.27502e+01 -9.14727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47065e+04 -1.50925e+04 -1.26092e+05 3.10126e+04 -9.50795e+04 Temperature Pressure (bar) Constr. rmsd 2.96650e+02 -3.81458e+01 1.89860e-04 DD step 25916999 load imb.: force 24.9% Step Time Lambda 25917000 518340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11289e+03 1.21496e+04 2.75062e+01 5.58653e+01 -9.09819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51452e+04 -1.52377e+04 -1.26019e+05 3.11251e+04 -9.48939e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 9.58038e+01 1.94444e-04 DD step 25917499 load imb.: force 22.1% Step Time Lambda 25917500 518350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18056e+03 1.23318e+04 3.00702e+01 5.32980e+01 -9.06197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52347e+04 -1.52002e+04 -1.25459e+05 3.11225e+04 -9.43363e+04 Temperature Pressure (bar) Constr. rmsd 2.97701e+02 5.68737e+01 2.06220e-04 DD step 25917999 load imb.: force 25.0% Step Time Lambda 25918000 518360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17880e+03 1.22017e+04 4.37239e+01 7.74931e+01 -9.06803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53230e+04 -1.52925e+04 -1.25794e+05 3.08889e+04 -9.49052e+04 Temperature Pressure (bar) Constr. rmsd 2.95467e+02 5.64422e+01 1.92534e-04 DD step 25918499 load imb.: force 16.8% Step Time Lambda 25918500 518370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15313e+03 1.21465e+04 2.61293e+01 7.01048e+01 -9.07855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49736e+04 -1.54219e+04 -1.25785e+05 3.19039e+04 -9.38812e+04 Temperature Pressure (bar) Constr. rmsd 3.05177e+02 5.15660e+01 1.93257e-04 DD step 25918999 load imb.: force 17.1% Step Time Lambda 25919000 518380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23014e+03 1.21417e+04 2.74015e+01 7.06713e+01 -9.13829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42308e+04 -1.54521e+04 -1.25596e+05 3.12048e+04 -9.43912e+04 Temperature Pressure (bar) Constr. rmsd 2.98489e+02 -3.01657e+01 1.99564e-04 DD step 25919499 load imb.: force 25.6% Step Time Lambda 25919500 518390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02628e+03 1.24516e+04 2.43925e+01 6.61520e+01 -9.11880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53971e+04 -1.53715e+04 -1.26388e+05 3.11556e+04 -9.52325e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 -2.26389e+01 1.87533e-04 DD step 25919999 load imb.: force 21.5% Step Time Lambda 25920000 518400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07338e+03 1.22570e+04 2.99004e+01 4.47271e+01 -9.10386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49027e+04 -1.52818e+04 -1.25818e+05 3.14733e+04 -9.43447e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 -6.10980e+01 2.09980e-04 DD step 25920499 load imb.: force 19.7% Step Time Lambda 25920500 518410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25785e+03 1.21432e+04 3.25399e+01 6.16714e+01 -9.13093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45165e+04 -1.52904e+04 -1.25621e+05 3.13808e+04 -9.42401e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 5.43248e+01 1.86045e-04 DD step 25920999 load imb.: force 18.8% Step Time Lambda 25921000 518420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28241e+03 1.21556e+04 3.98342e+01 6.18100e+01 -9.12815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41656e+04 -1.52091e+04 -1.25117e+05 3.10676e+04 -9.40490e+04 Temperature Pressure (bar) Constr. rmsd 2.97177e+02 -3.62995e+01 1.96239e-04 DD step 25921499 load imb.: force 18.8% Step Time Lambda 25921500 518430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22589e+03 1.23826e+04 2.48694e+01 4.66588e+01 -9.07928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60526e+04 -1.54981e+04 -1.26664e+05 3.09134e+04 -9.57501e+04 Temperature Pressure (bar) Constr. rmsd 2.95702e+02 1.07068e+02 2.00951e-04 DD step 25921999 load imb.: force 19.3% Step Time Lambda 25922000 518440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91655e+03 1.21894e+04 1.85302e+01 5.95052e+01 -9.08288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45445e+04 -1.50832e+04 -1.25273e+05 3.12180e+04 -9.40545e+04 Temperature Pressure (bar) Constr. rmsd 2.98616e+02 3.47894e+01 1.94156e-04 DD step 25922499 load imb.: force 22.9% Step Time Lambda 25922500 518450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94648e+03 1.22856e+04 3.50865e+01 6.09735e+01 -9.06488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44525e+04 -1.51651e+04 -1.24938e+05 3.08734e+04 -9.40648e+04 Temperature Pressure (bar) Constr. rmsd 2.95319e+02 -3.80175e+01 1.94967e-04 DD step 25922999 load imb.: force 21.1% Step Time Lambda 25923000 518460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98024e+03 1.23233e+04 3.01196e+01 6.90986e+01 -9.10866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50892e+04 -1.53240e+04 -1.26097e+05 3.12012e+04 -9.48958e+04 Temperature Pressure (bar) Constr. rmsd 2.98455e+02 -6.09255e+01 2.13299e-04 DD step 25923499 load imb.: force 22.3% Step Time Lambda 25923500 518470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11631e+03 1.23975e+04 4.23526e+01 5.63236e+01 -9.15154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48807e+04 -1.52477e+04 -1.26031e+05 3.09931e+04 -9.50383e+04 Temperature Pressure (bar) Constr. rmsd 2.96464e+02 8.20422e+01 1.93491e-04 DD step 25923999 load imb.: force 20.7% Step Time Lambda 25924000 518480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00689e+03 1.22585e+04 4.03542e+01 7.19469e+01 -9.08249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49319e+04 -1.53261e+04 -1.25705e+05 3.15658e+04 -9.41394e+04 Temperature Pressure (bar) Constr. rmsd 3.01942e+02 -2.29274e+01 1.92739e-04 DD step 25924499 load imb.: force 22.5% Step Time Lambda 25924500 518490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10210e+03 1.24965e+04 2.91166e+01 7.14907e+01 -9.11221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53100e+04 -1.53885e+04 -1.26121e+05 3.11500e+04 -9.49715e+04 Temperature Pressure (bar) Constr. rmsd 2.97965e+02 -2.17409e+01 1.89114e-04 DD step 25924999 load imb.: force 18.7% Step Time Lambda 25925000 518500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12810e+03 1.25443e+04 3.28538e+01 5.69038e+01 -9.10718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51398e+04 -1.55151e+04 -1.25965e+05 3.16702e+04 -9.42944e+04 Temperature Pressure (bar) Constr. rmsd 3.02941e+02 2.85045e+01 1.97506e-04 DD step 25925499 load imb.: force 25.2% Step Time Lambda 25925500 518510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88870e+03 1.20410e+04 6.32059e+01 5.59216e+01 -9.05088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45382e+04 -1.51068e+04 -1.25105e+05 3.11850e+04 -9.39199e+04 Temperature Pressure (bar) Constr. rmsd 2.98300e+02 -1.08950e+02 1.95737e-04 DD step 25925999 load imb.: force 23.4% Step Time Lambda 25926000 518520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78385e+03 1.21206e+04 3.76144e+01 7.55526e+01 -9.15691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43742e+04 -1.49947e+04 -1.25920e+05 3.07991e+04 -9.51213e+04 Temperature Pressure (bar) Constr. rmsd 2.94608e+02 -6.49810e+01 1.84024e-04 DD step 25926499 load imb.: force 26.4% Step Time Lambda 25926500 518530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91147e+03 1.23679e+04 2.68382e+01 5.43015e+01 -9.08836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46487e+04 -1.52099e+04 -1.25382e+05 3.17321e+04 -9.36497e+04 Temperature Pressure (bar) Constr. rmsd 3.03533e+02 -1.78205e+01 1.90427e-04 DD step 25926999 load imb.: force 21.6% Step Time Lambda 25927000 518540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01177e+03 1.23348e+04 2.89731e+01 5.07090e+01 -9.14308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47634e+04 -1.51639e+04 -1.25932e+05 3.12930e+04 -9.46388e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 6.43845e+01 1.87533e-04 DD step 25927499 load imb.: force 22.9% Step Time Lambda 25927500 518550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08447e+03 1.21650e+04 3.41241e+01 5.04410e+01 -9.05637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49240e+04 -1.52744e+04 -1.25428e+05 3.13725e+04 -9.40555e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 -3.95879e+01 1.97342e-04 DD step 25927999 load imb.: force 20.6% Step Time Lambda 25928000 518560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12339e+03 1.22774e+04 2.87616e+01 7.96823e+01 -9.14993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44488e+04 -1.52892e+04 -1.25728e+05 3.08011e+04 -9.49269e+04 Temperature Pressure (bar) Constr. rmsd 2.94627e+02 1.28061e+01 1.91262e-04 DD step 25928499 load imb.: force 19.0% Step Time Lambda 25928500 518570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87680e+03 1.22747e+04 2.97824e+01 7.03220e+01 -9.11662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56211e+04 -1.53175e+04 -1.26853e+05 3.21453e+04 -9.47078e+04 Temperature Pressure (bar) Constr. rmsd 3.07485e+02 -2.38447e+01 1.90822e-04 DD step 25928999 load imb.: force 23.1% Step Time Lambda 25929000 518580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10943e+03 1.23733e+04 3.42108e+01 7.93784e+01 -9.03671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56247e+04 -1.54199e+04 -1.25815e+05 3.11104e+04 -9.47049e+04 Temperature Pressure (bar) Constr. rmsd 2.97586e+02 4.43219e+01 1.93225e-04 DD step 25929499 load imb.: force 21.1% Step Time Lambda 25929500 518590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03203e+03 1.23598e+04 2.53264e+01 5.63496e+01 -9.09202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50969e+04 -1.52830e+04 -1.25827e+05 3.09035e+04 -9.49231e+04 Temperature Pressure (bar) Constr. rmsd 2.95607e+02 -5.95265e+01 2.02420e-04 DD step 25929999 load imb.: force 19.6% Step Time Lambda 25930000 518600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14016e+03 1.20163e+04 3.87346e+01 5.95428e+01 -9.07635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39492e+04 -1.51776e+04 -1.24636e+05 3.13829e+04 -9.32527e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 -3.16571e+01 2.02767e-04 DD step 25930499 load imb.: force 18.2% Step Time Lambda 25930500 518610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92483e+03 1.23809e+04 3.96042e+01 7.47909e+01 -9.10334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49506e+04 -1.52326e+04 -1.25797e+05 3.09272e+04 -9.48693e+04 Temperature Pressure (bar) Constr. rmsd 2.95834e+02 -1.51380e+01 1.97286e-04 DD step 25930999 load imb.: force 21.7% Step Time Lambda 25931000 518620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00058e+03 1.22966e+04 3.77976e+01 7.67617e+01 -9.05127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41544e+04 -1.50341e+04 -1.24289e+05 3.18331e+04 -9.24564e+04 Temperature Pressure (bar) Constr. rmsd 3.04499e+02 -2.31994e+01 1.95197e-04 DD step 25931499 load imb.: force 21.5% Step Time Lambda 25931500 518630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03087e+03 1.22099e+04 3.39724e+01 6.54182e+01 -9.09306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49163e+04 -1.52397e+04 -1.25746e+05 3.14664e+04 -9.42800e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 7.59398e+00 1.87056e-04 DD step 25931999 load imb.: force 21.1% Step Time Lambda 25932000 518640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13529e+03 1.20364e+04 2.96788e+01 6.88097e+01 -9.15278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43075e+04 -1.51244e+04 -1.25690e+05 3.14094e+04 -9.42801e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 -4.51192e+01 1.89772e-04 DD step 25932499 load imb.: force 23.1% Step Time Lambda 25932500 518650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02508e+03 1.21551e+04 5.41317e+01 8.22039e+01 -9.07529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41800e+04 -1.52617e+04 -1.24878e+05 3.09866e+04 -9.38915e+04 Temperature Pressure (bar) Constr. rmsd 2.96402e+02 -6.27892e+01 1.89408e-04 DD step 25932999 load imb.: force 22.0% Step Time Lambda 25933000 518660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14706e+03 1.21153e+04 3.81020e+01 7.69488e+01 -9.11776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43321e+04 -1.52166e+04 -1.25349e+05 3.13548e+04 -9.39940e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 -2.42244e+01 2.14026e-04 DD step 25933499 load imb.: force 20.8% Step Time Lambda 25933500 518670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11086e+03 1.21411e+04 2.80147e+01 6.11558e+01 -9.15595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42501e+04 -1.51882e+04 -1.25657e+05 3.19868e+04 -9.36699e+04 Temperature Pressure (bar) Constr. rmsd 3.05969e+02 -1.32010e+01 1.91703e-04 DD step 25933999 load imb.: force 20.2% Step Time Lambda 25934000 518680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02342e+03 1.23985e+04 4.01889e+01 5.35445e+01 -9.13895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50338e+04 -1.53734e+04 -1.26281e+05 3.12337e+04 -9.50473e+04 Temperature Pressure (bar) Constr. rmsd 2.98766e+02 -5.70414e+01 1.89025e-04 DD step 25934499 load imb.: force 21.6% Step Time Lambda 25934500 518690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03193e+03 1.23583e+04 2.59933e+01 6.23720e+01 -9.09641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56215e+04 -1.53444e+04 -1.26451e+05 3.12528e+04 -9.51986e+04 Temperature Pressure (bar) Constr. rmsd 2.98949e+02 7.02784e+01 2.01661e-04 DD step 25934999 load imb.: force 22.9% Step Time Lambda 25935000 518700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93363e+03 1.22577e+04 4.13782e+01 8.17976e+01 -9.11909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50633e+04 -1.51807e+04 -1.26120e+05 3.06989e+04 -9.54215e+04 Temperature Pressure (bar) Constr. rmsd 2.93650e+02 1.29566e+01 1.95466e-04 DD step 25935499 load imb.: force 19.6% Step Time Lambda 25935500 518710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93420e+03 1.22304e+04 2.98449e+01 8.24090e+01 -9.14666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43165e+04 -1.50698e+04 -1.25576e+05 3.13731e+04 -9.42030e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 7.37882e+00 2.17896e-04 DD step 25935999 load imb.: force 24.1% Step Time Lambda 25936000 518720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86427e+03 1.23069e+04 1.44586e+01 5.45334e+01 -9.11767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56255e+04 -1.53174e+04 -1.26879e+05 3.14302e+04 -9.54493e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 -3.59627e+01 2.06605e-04 DD step 25936499 load imb.: force 18.6% Step Time Lambda 25936500 518730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09122e+03 1.22258e+04 4.02336e+01 4.87216e+01 -9.08334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52217e+04 -1.53340e+04 -1.25983e+05 3.15807e+04 -9.44024e+04 Temperature Pressure (bar) Constr. rmsd 3.02085e+02 -2.04924e+01 1.95394e-04 DD step 25936999 load imb.: force 24.4% Step Time Lambda 25937000 518740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05727e+03 1.22527e+04 3.09366e+01 5.51579e+01 -9.08326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43946e+04 -1.52504e+04 -1.25081e+05 3.15658e+04 -9.35156e+04 Temperature Pressure (bar) Constr. rmsd 3.01943e+02 6.39927e+01 1.93944e-04 DD step 25937499 load imb.: force 22.9% Step Time Lambda 25937500 518750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99917e+03 1.22689e+04 3.18613e+01 7.51710e+01 -9.15499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49589e+04 -1.54126e+04 -1.26546e+05 3.14656e+04 -9.50806e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 2.87586e+00 2.03419e-04 DD step 25937999 load imb.: force 21.3% Step Time Lambda 25938000 518760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21664e+03 1.24155e+04 2.74996e+01 4.93875e+01 -9.21370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43203e+04 -1.53770e+04 -1.26125e+05 3.10779e+04 -9.50473e+04 Temperature Pressure (bar) Constr. rmsd 2.97276e+02 -4.11045e+01 1.92341e-04 DD step 25938499 load imb.: force 19.2% Step Time Lambda 25938500 518770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08482e+03 1.23222e+04 3.53362e+01 6.21124e+01 -9.16137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45913e+04 -1.53204e+04 -1.26021e+05 3.10931e+04 -9.49279e+04 Temperature Pressure (bar) Constr. rmsd 2.97420e+02 1.61614e+01 1.92534e-04 DD step 25938999 load imb.: force 19.7% Step Time Lambda 25939000 518780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96442e+03 1.25966e+04 3.82295e+01 5.60028e+01 -9.13043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49666e+04 -1.54743e+04 -1.26090e+05 3.12264e+04 -9.48635e+04 Temperature Pressure (bar) Constr. rmsd 2.98696e+02 2.93099e+01 1.99651e-04 DD step 25939499 load imb.: force 24.0% Step Time Lambda 25939500 518790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06701e+03 1.22671e+04 3.89335e+01 4.10207e+01 -9.06297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53420e+04 -1.53805e+04 -1.25938e+05 3.13089e+04 -9.46291e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 -1.44089e+01 1.94509e-04 DD step 25939999 load imb.: force 22.2% Step Time Lambda 25940000 518800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25319e+03 1.21564e+04 4.17827e+01 5.25747e+01 -9.12888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40578e+04 -1.52431e+04 -1.25086e+05 3.16469e+04 -9.34388e+04 Temperature Pressure (bar) Constr. rmsd 3.02718e+02 5.19226e+00 1.96365e-04 DD step 25940499 load imb.: force 20.9% Step Time Lambda 25940500 518810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11074e+03 1.21001e+04 1.82713e+01 5.84925e+01 -9.13838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43986e+04 -1.50310e+04 -1.25526e+05 3.11345e+04 -9.43912e+04 Temperature Pressure (bar) Constr. rmsd 2.97817e+02 1.78022e+01 1.88400e-04 DD step 25940999 load imb.: force 25.6% Step Time Lambda 25941000 518820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09032e+03 1.22931e+04 3.04218e+01 6.53653e+01 -9.11900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48488e+04 -1.52651e+04 -1.25825e+05 3.09124e+04 -9.49122e+04 Temperature Pressure (bar) Constr. rmsd 2.95693e+02 -1.92768e+01 1.93740e-04 DD step 25941499 load imb.: force 24.8% Step Time Lambda 25941500 518830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97856e+03 1.23171e+04 3.84220e+01 5.35443e+01 -9.08036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50870e+04 -1.52870e+04 -1.25790e+05 3.11783e+04 -9.46118e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 -1.16780e+02 1.83644e-04 DD step 25941999 load imb.: force 22.8% Step Time Lambda 25942000 518840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22623e+03 1.22647e+04 3.17062e+01 5.83757e+01 -9.15694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46372e+04 -1.53066e+04 -1.25932e+05 3.16551e+04 -9.42771e+04 Temperature Pressure (bar) Constr. rmsd 3.02796e+02 -8.96845e+00 2.01702e-04 DD step 25942499 load imb.: force 19.5% Step Time Lambda 25942500 518850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21671e+03 1.22492e+04 3.01808e+01 4.98666e+01 -9.08862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53861e+04 -1.53305e+04 -1.26057e+05 3.18550e+04 -9.42018e+04 Temperature Pressure (bar) Constr. rmsd 3.04709e+02 5.70793e+01 2.07437e-04 DD step 25942999 load imb.: force 17.0% Step Time Lambda 25943000 518860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11007e+03 1.24902e+04 2.58311e+01 8.83537e+01 -9.11781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47433e+04 -1.52901e+04 -1.25497e+05 3.13899e+04 -9.41071e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 6.77444e+00 1.93424e-04 DD step 25943499 load imb.: force 18.9% Step Time Lambda 25943500 518870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10577e+03 1.23248e+04 2.12241e+01 6.89399e+01 -9.15901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49065e+04 -1.52545e+04 -1.26230e+05 3.09379e+04 -9.52924e+04 Temperature Pressure (bar) Constr. rmsd 2.95936e+02 -1.50946e+01 1.79594e-04 DD step 25943999 load imb.: force 21.3% Step Time Lambda 25944000 518880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10536e+03 1.22169e+04 3.33948e+01 5.04511e+01 -9.08102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47292e+04 -1.50971e+04 -1.25230e+05 3.12805e+04 -9.39500e+04 Temperature Pressure (bar) Constr. rmsd 2.99213e+02 2.40086e+01 2.02914e-04 DD step 25944499 load imb.: force 19.9% Step Time Lambda 25944500 518890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13799e+03 1.21276e+04 2.29002e+01 5.72510e+01 -9.14046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40312e+04 -1.51876e+04 -1.25278e+05 3.11892e+04 -9.40884e+04 Temperature Pressure (bar) Constr. rmsd 2.98340e+02 -4.01404e+01 1.84691e-04 DD step 25944999 load imb.: force 21.5% Step Time Lambda 25945000 518900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96535e+03 1.21103e+04 3.74210e+01 5.73635e+01 -9.15308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42528e+04 -1.51918e+04 -1.25805e+05 3.08161e+04 -9.49888e+04 Temperature Pressure (bar) Constr. rmsd 2.94771e+02 -4.25540e+00 1.97725e-04 DD step 25945499 load imb.: force 23.0% Step Time Lambda 25945500 518910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05828e+03 1.23662e+04 3.33725e+01 5.19632e+01 -9.08572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48242e+04 -1.53020e+04 -1.25474e+05 3.13352e+04 -9.41384e+04 Temperature Pressure (bar) Constr. rmsd 2.99737e+02 -4.79046e+00 1.90191e-04 DD step 25945999 load imb.: force 21.7% Step Time Lambda 25946000 518920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95491e+03 1.20441e+04 4.37050e+01 6.09083e+01 -9.11239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47282e+04 -1.52740e+04 -1.26022e+05 3.17206e+04 -9.43019e+04 Temperature Pressure (bar) Constr. rmsd 3.03423e+02 1.10813e+02 2.00329e-04 DD step 25946499 load imb.: force 22.4% Step Time Lambda 25946500 518930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82848e+03 1.23112e+04 3.08909e+01 6.15291e+01 -9.08508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50302e+04 -1.51827e+04 -1.25832e+05 3.14289e+04 -9.44026e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 4.54905e+01 1.95744e-04 DD step 25946999 load imb.: force 24.0% Step Time Lambda 25947000 518940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93551e+03 1.20521e+04 3.05747e+01 7.05043e+01 -9.09779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43307e+04 -1.50892e+04 -1.25309e+05 3.13491e+04 -9.39600e+04 Temperature Pressure (bar) Constr. rmsd 2.99870e+02 2.49899e+01 1.97623e-04 DD step 25947499 load imb.: force 22.4% Step Time Lambda 25947500 518950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98037e+03 1.19426e+04 3.35159e+01 5.23510e+01 -9.08329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39728e+04 -1.49695e+04 -1.24766e+05 3.09238e+04 -9.38425e+04 Temperature Pressure (bar) Constr. rmsd 2.95801e+02 -5.61138e+01 1.87297e-04 DD step 25947999 load imb.: force 21.5% Step Time Lambda 25948000 518960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95669e+03 1.21964e+04 3.76892e+01 7.46499e+01 -9.09544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45027e+04 -1.52347e+04 -1.25426e+05 3.12789e+04 -9.41474e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 3.97827e+01 1.88879e-04 DD step 25948499 load imb.: force 19.6% Step Time Lambda 25948500 518970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00397e+03 1.24451e+04 3.36297e+01 7.73643e+01 -9.09457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54904e+04 -1.52537e+04 -1.26130e+05 3.19629e+04 -9.41668e+04 Temperature Pressure (bar) Constr. rmsd 3.05741e+02 7.44614e+01 2.07097e-04 DD step 25948999 load imb.: force 25.1% Step Time Lambda 25949000 518980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22871e+03 1.23179e+04 2.49901e+01 7.92642e+01 -9.08053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48378e+04 -1.53387e+04 -1.25331e+05 3.10270e+04 -9.43039e+04 Temperature Pressure (bar) Constr. rmsd 2.96788e+02 4.17776e+01 1.93012e-04 DD step 25949499 load imb.: force 23.8% Step Time Lambda 25949500 518990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21090e+03 1.22773e+04 4.18130e+01 4.26902e+01 -9.09141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53361e+04 -1.53877e+04 -1.26065e+05 3.16298e+04 -9.44355e+04 Temperature Pressure (bar) Constr. rmsd 3.02555e+02 6.47563e+01 2.03262e-04 DD step 25949999 load imb.: force 19.1% Step Time Lambda 25950000 519000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13630e+03 1.20374e+04 2.35519e+01 7.81135e+01 -9.13601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43096e+04 -1.50914e+04 -1.25486e+05 3.14375e+04 -9.40482e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 3.90581e+00 1.88736e-04 DD step 25950499 load imb.: force 17.8% Step Time Lambda 25950500 519010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07050e+03 1.22607e+04 2.95532e+01 5.18041e+01 -9.09766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44752e+04 -1.51984e+04 -1.25238e+05 3.18860e+04 -9.33517e+04 Temperature Pressure (bar) Constr. rmsd 3.05005e+02 -3.64061e+01 2.02424e-04 DD step 25950999 load imb.: force 18.8% Step Time Lambda 25951000 519020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06380e+03 1.25037e+04 2.26024e+01 7.33895e+01 -9.10769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45677e+04 -1.53484e+04 -1.25330e+05 3.11412e+04 -9.41883e+04 Temperature Pressure (bar) Constr. rmsd 2.97881e+02 -8.29507e+01 1.89289e-04 DD step 25951499 load imb.: force 21.0% Step Time Lambda 25951500 519030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18301e+03 1.20895e+04 2.90565e+01 4.59037e+01 -9.11609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50232e+04 -1.52181e+04 -1.26055e+05 3.14067e+04 -9.46480e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 -3.56269e+01 1.96292e-04 DD step 25951999 load imb.: force 22.0% Step Time Lambda 25952000 519040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94006e+03 1.21745e+04 1.50632e+01 6.06239e+01 -9.10871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46917e+04 -1.51663e+04 -1.25755e+05 3.15407e+04 -9.42141e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 1.12642e+01 1.95979e-04 DD step 25952499 load imb.: force 20.3% Step Time Lambda 25952500 519050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07110e+03 1.22088e+04 2.24863e+01 6.04177e+01 -9.12392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47525e+04 -1.51626e+04 -1.25792e+05 3.11116e+04 -9.46799e+04 Temperature Pressure (bar) Constr. rmsd 2.97598e+02 -2.52034e+01 2.07941e-04 DD step 25952999 load imb.: force 19.5% Step Time Lambda 25953000 519060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17689e+03 1.22650e+04 2.93991e+01 5.70032e+01 -9.12109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45340e+04 -1.52495e+04 -1.25466e+05 3.12935e+04 -9.41725e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 8.13110e+01 2.02144e-04 DD step 25953499 load imb.: force 20.1% Step Time Lambda 25953500 519070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13086e+03 1.23395e+04 3.20721e+01 4.78996e+01 -9.04493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47396e+04 -1.53524e+04 -1.24991e+05 3.06911e+04 -9.43000e+04 Temperature Pressure (bar) Constr. rmsd 2.93575e+02 -1.53561e+01 1.94192e-04 DD step 25953999 load imb.: force 18.8% Step Time Lambda 25954000 519080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03438e+03 1.24530e+04 3.81082e+01 7.46513e+01 -9.13812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.51887e+04 -1.25640e+05 3.14676e+04 -9.41720e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 4.51900e+01 2.08528e-04 DD step 25954499 load imb.: force 21.2% Step Time Lambda 25954500 519090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21143e+03 1.21957e+04 3.13610e+01 5.09257e+01 -9.08401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45382e+04 -1.52007e+04 -1.25089e+05 3.10125e+04 -9.40769e+04 Temperature Pressure (bar) Constr. rmsd 2.96650e+02 4.97067e+01 1.86727e-04 DD step 25954999 load imb.: force 18.5% Step Time Lambda 25955000 519100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83099e+03 1.22445e+04 2.37270e+01 4.87999e+01 -9.09947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43963e+04 -1.51570e+04 -1.25400e+05 3.15604e+04 -9.38397e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 1.54788e+00 1.96977e-04 DD step 25955499 load imb.: force 18.4% Step Time Lambda 25955500 519110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15115e+03 1.22823e+04 2.94246e+01 5.38972e+01 -9.15241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48551e+04 -1.51537e+04 -1.26016e+05 3.14925e+04 -9.45236e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 1.28726e+01 2.05348e-04 DD step 25955999 load imb.: force 22.9% Step Time Lambda 25956000 519120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91196e+03 1.22112e+04 4.49349e+01 4.96883e+01 -9.08956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48177e+04 -1.51982e+04 -1.25694e+05 3.12325e+04 -9.44612e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 4.98129e+00 2.01191e-04 DD step 25956499 load imb.: force 20.1% Step Time Lambda 25956500 519130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89215e+03 1.24268e+04 2.52952e+01 6.58988e+01 -9.08626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49739e+04 -1.53271e+04 -1.25753e+05 3.20867e+04 -9.36668e+04 Temperature Pressure (bar) Constr. rmsd 3.06925e+02 6.91092e+01 1.94272e-04 DD step 25956999 load imb.: force 20.8% Step Time Lambda 25957000 519140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09913e+03 1.21677e+04 3.17133e+01 6.56442e+01 -9.11149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46752e+04 -1.53367e+04 -1.25763e+05 3.14998e+04 -9.42628e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 -5.15519e+01 2.01021e-04 DD step 25957499 load imb.: force 23.1% Step Time Lambda 25957500 519150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07013e+03 1.23159e+04 3.08203e+01 5.72041e+01 -9.12694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46576e+04 -1.53219e+04 -1.25775e+05 3.15644e+04 -9.42105e+04 Temperature Pressure (bar) Constr. rmsd 3.01929e+02 -9.38505e+01 1.90100e-04 DD step 25957999 load imb.: force 23.6% Step Time Lambda 25958000 519160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12321e+03 1.21283e+04 3.75056e+01 8.04008e+01 -9.09684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44450e+04 -1.52548e+04 -1.25299e+05 3.17851e+04 -9.35137e+04 Temperature Pressure (bar) Constr. rmsd 3.04040e+02 -1.07157e+01 1.94955e-04 DD step 25958499 load imb.: force 19.3% Step Time Lambda 25958500 519170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11266e+03 1.25341e+04 3.17591e+01 4.16593e+01 -9.06771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52554e+04 -1.53930e+04 -1.25605e+05 3.15808e+04 -9.40245e+04 Temperature Pressure (bar) Constr. rmsd 3.02086e+02 5.62752e+01 2.02195e-04 DD step 25958999 load imb.: force 23.0% Step Time Lambda 25959000 519180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82019e+03 1.23390e+04 3.56225e+01 5.57275e+01 -9.15012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48212e+04 -1.52607e+04 -1.26333e+05 3.11459e+04 -9.51866e+04 Temperature Pressure (bar) Constr. rmsd 2.97926e+02 1.08276e+02 1.95475e-04 DD step 25959499 load imb.: force 20.2% Step Time Lambda 25959500 519190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93631e+03 1.24214e+04 2.52362e+01 5.71379e+01 -9.13302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53800e+04 -1.53170e+04 -1.26587e+05 3.13324e+04 -9.52547e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 -3.95713e+00 1.96392e-04 DD step 25959999 load imb.: force 19.9% Step Time Lambda 25960000 519200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25074e+03 1.23335e+04 2.96415e+01 5.33416e+01 -9.13901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48405e+04 -1.53804e+04 -1.25944e+05 3.13618e+04 -9.45821e+04 Temperature Pressure (bar) Constr. rmsd 2.99991e+02 -1.97144e+01 1.94540e-04 DD step 25960499 load imb.: force 25.7% Step Time Lambda 25960500 519210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04823e+03 1.24763e+04 2.67576e+01 7.18524e+01 -9.07769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59288e+04 -1.54352e+04 -1.26518e+05 3.10493e+04 -9.54685e+04 Temperature Pressure (bar) Constr. rmsd 2.97001e+02 2.39825e+01 1.98387e-04 DD step 25960999 load imb.: force 18.5% Step Time Lambda 25961000 519220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12132e+03 1.21846e+04 3.31145e+01 5.12236e+01 -9.13390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49478e+04 -1.53059e+04 -1.26203e+05 3.15442e+04 -9.46584e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 -3.91603e-01 2.07028e-04 DD step 25961499 load imb.: force 19.9% Step Time Lambda 25961500 519230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12645e+03 1.24187e+04 3.29621e+01 6.02827e+01 -9.13247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50424e+04 -1.53038e+04 -1.26033e+05 3.15147e+04 -9.45178e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 -4.10041e+01 2.02027e-04 DD step 25961999 load imb.: force 18.4% Step Time Lambda 25962000 519240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93832e+03 1.23450e+04 1.54361e+01 5.69079e+01 -9.05615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53874e+04 -1.53457e+04 -1.25939e+05 3.16179e+04 -9.43211e+04 Temperature Pressure (bar) Constr. rmsd 3.02440e+02 4.42339e+01 1.93057e-04 DD step 25962499 load imb.: force 18.4% Step Time Lambda 25962500 519250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90403e+03 1.21374e+04 2.99037e+01 5.74018e+01 -9.09766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46020e+04 -1.52107e+04 -1.25661e+05 3.15535e+04 -9.41071e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 -5.75298e+01 2.00764e-04 DD step 25962999 load imb.: force 20.8% Step Time Lambda 25963000 519260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20388e+03 1.21839e+04 3.06501e+01 6.32751e+01 -9.18322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45153e+04 -1.52341e+04 -1.26100e+05 3.13254e+04 -9.47746e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 3.88007e+01 1.88110e-04 DD step 25963499 load imb.: force 25.4% Step Time Lambda 25963500 519270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11218e+03 1.22380e+04 3.38123e+01 5.74442e+01 -9.09105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49345e+04 -1.53338e+04 -1.25737e+05 3.11243e+04 -9.46131e+04 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 2.83717e+00 1.85424e-04 DD step 25963999 load imb.: force 20.1% Step Time Lambda 25964000 519280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05848e+03 1.22629e+04 2.83924e+01 6.21816e+01 -9.09664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49007e+04 -1.53748e+04 -1.25830e+05 3.14145e+04 -9.44155e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 2.60518e+01 1.90040e-04 DD step 25964499 load imb.: force 21.5% Step Time Lambda 25964500 519290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90744e+03 1.23230e+04 3.30507e+01 5.15088e+01 -9.12083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47600e+04 -1.52297e+04 -1.25883e+05 3.16376e+04 -9.42453e+04 Temperature Pressure (bar) Constr. rmsd 3.02629e+02 -6.18510e+01 1.92719e-04 DD step 25964999 load imb.: force 19.6% Step Time Lambda 25965000 519300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98399e+03 1.24211e+04 2.20496e+01 8.77686e+01 -9.15432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49971e+04 -1.53244e+04 -1.26350e+05 3.16777e+04 -9.46720e+04 Temperature Pressure (bar) Constr. rmsd 3.03013e+02 1.19741e+02 2.01868e-04 DD step 25965499 load imb.: force 20.7% Step Time Lambda 25965500 519310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03557e+03 1.22961e+04 2.50057e+01 7.53505e+01 -9.08174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46394e+04 -1.52134e+04 -1.25238e+05 3.13754e+04 -9.38628e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 9.03130e+01 2.06338e-04 DD step 25965999 load imb.: force 24.6% Step Time Lambda 25966000 519320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96823e+03 1.23195e+04 2.32257e+01 6.47137e+01 -9.12744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45039e+04 -1.51782e+04 -1.25581e+05 3.08500e+04 -9.47308e+04 Temperature Pressure (bar) Constr. rmsd 2.95095e+02 3.31559e+01 1.98999e-04 DD step 25966499 load imb.: force 23.3% Step Time Lambda 25966500 519330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21639e+03 1.25106e+04 4.60235e+01 3.89180e+01 -9.14964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55543e+04 -1.54748e+04 -1.26714e+05 3.13812e+04 -9.53324e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 6.66874e+01 1.92982e-04 DD step 25966999 load imb.: force 23.9% Step Time Lambda 25967000 519340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02329e+03 1.21969e+04 2.20879e+01 5.37612e+01 -9.10985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45216e+04 -1.50905e+04 -1.25415e+05 3.14311e+04 -9.39835e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 -9.56529e+01 1.93416e-04 DD step 25967499 load imb.: force 23.5% Step Time Lambda 25967500 519350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09249e+03 1.22443e+04 1.71505e+01 8.36048e+01 -9.09626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53672e+04 -1.53705e+04 -1.26263e+05 3.16933e+04 -9.45696e+04 Temperature Pressure (bar) Constr. rmsd 3.03161e+02 -2.09438e+01 2.05944e-04 DD step 25967999 load imb.: force 27.5% Step Time Lambda 25968000 519360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07186e+03 1.24082e+04 3.96808e+01 4.99106e+01 -9.07286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54168e+04 -1.54234e+04 -1.25999e+05 3.15945e+04 -9.44046e+04 Temperature Pressure (bar) Constr. rmsd 3.02217e+02 -3.73994e+01 1.97917e-04 DD step 25968499 load imb.: force 21.9% Step Time Lambda 25968500 519370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03300e+03 1.22624e+04 4.06122e+01 5.82245e+01 -9.08015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52695e+04 -1.52697e+04 -1.25947e+05 3.14664e+04 -9.44801e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 -1.36094e+01 1.98161e-04 DD step 25968999 load imb.: force 22.2% Step Time Lambda 25969000 519380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10956e+03 1.21283e+04 2.18801e+01 5.36427e+01 -9.04715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48597e+04 -1.51627e+04 -1.25180e+05 3.14233e+04 -9.37572e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 1.91303e+01 2.04196e-04 DD step 25969499 load imb.: force 21.7% Step Time Lambda 25969500 519390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96465e+03 1.23166e+04 1.89270e+01 8.41984e+01 -9.10171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48551e+04 -1.52560e+04 -1.25744e+05 3.07869e+04 -9.49569e+04 Temperature Pressure (bar) Constr. rmsd 2.94492e+02 -2.70878e+00 1.94115e-04 DD step 25969999 load imb.: force 24.4% Step Time Lambda 25970000 519400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10553e+03 1.23113e+04 2.31923e+01 4.45893e+01 -9.10247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47597e+04 -1.52774e+04 -1.25577e+05 3.14514e+04 -9.41258e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 -7.54494e+00 1.90103e-04 DD step 25970499 load imb.: force 24.5% Step Time Lambda 25970500 519410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88524e+03 1.24610e+04 2.47994e+01 6.86264e+01 -9.12202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46736e+04 -1.51328e+04 -1.25587e+05 3.12277e+04 -9.43592e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 -2.90510e+01 1.93471e-04 DD step 25970999 load imb.: force 22.7% Step Time Lambda 25971000 519420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96618e+03 1.21003e+04 3.06555e+01 7.82430e+01 -9.10786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44769e+04 -1.52142e+04 -1.25594e+05 3.11679e+04 -9.44264e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 -6.82640e+01 1.90902e-04 DD step 25971499 load imb.: force 19.6% Step Time Lambda 25971500 519430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19905e+03 1.22209e+04 1.83372e+01 6.47730e+01 -9.12432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47607e+04 -1.52981e+04 -1.25799e+05 3.11876e+04 -9.46112e+04 Temperature Pressure (bar) Constr. rmsd 2.98325e+02 6.49395e+01 1.90512e-04 DD step 25971999 load imb.: force 22.4% Step Time Lambda 25972000 519440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13232e+03 1.21561e+04 1.60314e+01 4.33031e+01 -9.04720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48885e+04 -1.52741e+04 -1.25287e+05 3.12001e+04 -9.40868e+04 Temperature Pressure (bar) Constr. rmsd 2.98444e+02 -6.84510e+00 1.98245e-04 DD step 25972499 load imb.: force 20.1% Step Time Lambda 25972500 519450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02916e+03 1.22145e+04 2.27389e+01 5.14101e+01 -9.07943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46703e+04 -1.52181e+04 -1.25365e+05 3.16349e+04 -9.37299e+04 Temperature Pressure (bar) Constr. rmsd 3.02603e+02 -2.23034e+01 1.91607e-04 DD step 25972999 load imb.: force 22.6% Step Time Lambda 25973000 519460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93650e+03 1.21309e+04 2.61358e+01 5.44816e+01 -9.15911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45249e+04 -1.51631e+04 -1.26131e+05 3.17912e+04 -9.43400e+04 Temperature Pressure (bar) Constr. rmsd 3.04098e+02 -4.86880e+01 1.99280e-04 DD step 25973499 load imb.: force 21.1% Step Time Lambda 25973500 519470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96857e+03 1.22623e+04 2.40375e+01 5.62140e+01 -9.18376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44223e+04 -1.53385e+04 -1.26287e+05 3.12280e+04 -9.50594e+04 Temperature Pressure (bar) Constr. rmsd 2.98711e+02 -1.56965e+01 1.96871e-04 DD step 25973999 load imb.: force 18.4% Step Time Lambda 25974000 519480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14671e+03 1.19903e+04 2.65402e+01 6.39702e+01 -9.12188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44574e+04 -1.51968e+04 -1.25645e+05 3.13400e+04 -9.43054e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 -7.11010e+01 1.98949e-04 DD step 25974499 load imb.: force 21.8% Step Time Lambda 25974500 519490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09545e+03 1.20613e+04 1.92240e+01 5.61550e+01 -9.13747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47474e+04 -1.51596e+04 -1.26050e+05 3.16833e+04 -9.43662e+04 Temperature Pressure (bar) Constr. rmsd 3.03066e+02 6.63922e+01 2.05778e-04 DD step 25974999 load imb.: force 17.3% Step Time Lambda 25975000 519500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06422e+03 1.19535e+04 2.36542e+01 5.01082e+01 -9.20192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40475e+04 -1.51876e+04 -1.26163e+05 3.14624e+04 -9.47003e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 2.92806e+01 2.11163e-04 DD step 25975499 load imb.: force 18.4% Step Time Lambda 25975500 519510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98844e+03 1.21802e+04 2.99598e+01 5.98240e+01 -9.09560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47190e+04 -1.51035e+04 -1.25520e+05 3.10952e+04 -9.44250e+04 Temperature Pressure (bar) Constr. rmsd 2.97441e+02 5.11826e+01 2.05406e-04 DD step 25975999 load imb.: force 18.4% Step Time Lambda 25976000 519520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12271e+03 1.21398e+04 2.99313e+01 6.22592e+01 -9.14441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41581e+04 -1.51693e+04 -1.25417e+05 3.13212e+04 -9.40957e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 -1.03922e+01 1.98151e-04 DD step 25976499 load imb.: force 20.0% Step Time Lambda 25976500 519530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25537e+03 1.21236e+04 2.57319e+01 5.01629e+01 -9.07122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51011e+04 -1.52439e+04 -1.25602e+05 3.13861e+04 -9.42162e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 9.40030e+01 2.05653e-04 DD step 25976999 load imb.: force 25.5% Step Time Lambda 25977000 519540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29235e+03 1.23436e+04 2.18315e+01 5.59879e+01 -9.09080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52482e+04 -1.54195e+04 -1.25862e+05 3.12365e+04 -9.46255e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 -6.00708e+00 1.89761e-04 DD step 25977499 load imb.: force 20.5% Step Time Lambda 25977500 519550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01635e+03 1.23149e+04 1.69315e+01 6.11252e+01 -9.10039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46117e+04 -1.50635e+04 -1.25270e+05 3.12197e+04 -9.40502e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 -8.49550e+01 2.05875e-04 DD step 25977999 load imb.: force 23.5% Step Time Lambda 25978000 519560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05694e+03 1.19997e+04 2.22924e+01 5.32332e+01 -9.09609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48013e+04 -1.51510e+04 -1.25781e+05 3.12936e+04 -9.44874e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 8.64274e+01 1.93928e-04 DD step 25978499 load imb.: force 18.3% Step Time Lambda 25978500 519570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16166e+03 1.22412e+04 3.46592e+01 6.60650e+01 -9.09594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50200e+04 -1.52444e+04 -1.25720e+05 3.13908e+04 -9.43294e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 -1.37132e+01 2.02325e-04 DD step 25978999 load imb.: force 23.1% Step Time Lambda 25979000 519580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04652e+03 1.22843e+04 3.10314e+01 5.31982e+01 -9.04038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48087e+04 -1.53092e+04 -1.25107e+05 3.14869e+04 -9.36197e+04 Temperature Pressure (bar) Constr. rmsd 3.01188e+02 6.58936e+01 1.98789e-04 DD step 25979499 load imb.: force 24.4% Step Time Lambda 25979500 519590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99308e+03 1.20801e+04 2.80967e+01 8.42501e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50153e+04 -1.52017e+04 -1.26090e+05 3.09635e+04 -9.51260e+04 Temperature Pressure (bar) Constr. rmsd 2.96181e+02 1.32802e+01 1.99170e-04 DD step 25979999 load imb.: force 29.6% Step Time Lambda 25980000 519600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13412e+03 1.22862e+04 2.71296e+01 6.58170e+01 -9.10203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52076e+04 -1.52894e+04 -1.26004e+05 3.09261e+04 -9.50779e+04 Temperature Pressure (bar) Constr. rmsd 2.95823e+02 2.26645e+01 1.95011e-04 DD step 25980499 load imb.: force 20.2% Step Time Lambda 25980500 519610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94518e+03 1.24336e+04 4.52720e+01 8.43948e+01 -9.10936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50866e+04 -1.53290e+04 -1.26001e+05 3.14107e+04 -9.45901e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 3.91194e+00 1.97323e-04 DD step 25980999 load imb.: force 18.7% Step Time Lambda 25981000 519620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93028e+03 1.22839e+04 3.13028e+01 6.00441e+01 -9.08553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48900e+04 -1.52306e+04 -1.25670e+05 3.17636e+04 -9.39068e+04 Temperature Pressure (bar) Constr. rmsd 3.03834e+02 1.45679e+01 2.03693e-04 DD step 25981499 load imb.: force 18.8% Step Time Lambda 25981500 519630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88233e+03 1.24184e+04 3.72590e+01 4.59525e+01 -9.06431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52459e+04 -1.52400e+04 -1.25745e+05 3.08997e+04 -9.48454e+04 Temperature Pressure (bar) Constr. rmsd 2.95571e+02 6.20620e+01 2.04422e-04 DD step 25981999 load imb.: force 22.0% Step Time Lambda 25982000 519640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05886e+03 1.22364e+04 2.57514e+01 6.54620e+01 -9.13290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49763e+04 -1.52508e+04 -1.26170e+05 3.12545e+04 -9.49152e+04 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 7.30673e+01 1.92205e-04 DD step 25982499 load imb.: force 22.4% Step Time Lambda 25982500 519650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21754e+03 1.20936e+04 3.13796e+01 7.47008e+01 -9.11167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48439e+04 -1.52001e+04 -1.25743e+05 3.10873e+04 -9.46562e+04 Temperature Pressure (bar) Constr. rmsd 2.97365e+02 2.00688e+01 1.99540e-04 DD step 25982999 load imb.: force 24.3% Step Time Lambda 25983000 519660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94511e+03 1.23874e+04 5.72626e+01 6.03766e+01 -9.05911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54703e+04 -1.52599e+04 -1.25871e+05 3.10930e+04 -9.47780e+04 Temperature Pressure (bar) Constr. rmsd 2.97420e+02 -9.73738e+00 1.99601e-04 DD step 25983499 load imb.: force 24.3% Step Time Lambda 25983500 519670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95056e+03 1.22761e+04 3.15110e+01 7.78399e+01 -9.11781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49733e+04 -1.51848e+04 -1.26000e+05 3.08134e+04 -9.51867e+04 Temperature Pressure (bar) Constr. rmsd 2.94745e+02 5.46134e+00 2.00193e-04 DD step 25983999 load imb.: force 22.3% Step Time Lambda 25984000 519680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00567e+03 1.24186e+04 2.24035e+01 8.10876e+01 -9.08186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53853e+04 -1.52006e+04 -1.25877e+05 3.14731e+04 -9.44037e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 1.28785e+01 2.08144e-04 DD step 25984499 load imb.: force 25.4% Step Time Lambda 25984500 519690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85095e+03 1.23026e+04 2.12270e+01 6.37252e+01 -9.07761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46278e+04 -1.52918e+04 -1.25457e+05 3.12126e+04 -9.42445e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 -2.33394e+01 2.01182e-04 DD step 25984999 load imb.: force 18.3% Step Time Lambda 25985000 519700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02722e+03 1.22572e+04 3.00949e+01 6.23979e+01 -9.06749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49404e+04 -1.52026e+04 -1.25441e+05 3.14598e+04 -9.39812e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 8.31261e+00 2.13036e-04 DD step 25985499 load imb.: force 17.6% Step Time Lambda 25985500 519710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15443e+03 1.25292e+04 3.34382e+01 7.58967e+01 -9.08186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49034e+04 -1.53893e+04 -1.25318e+05 3.13863e+04 -9.39320e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 -2.94153e+01 1.94920e-04 DD step 25985999 load imb.: force 20.7% Step Time Lambda 25986000 519720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17117e+03 1.23491e+04 2.99820e+01 7.85792e+01 -9.11574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49434e+04 -1.53202e+04 -1.25792e+05 3.17276e+04 -9.40645e+04 Temperature Pressure (bar) Constr. rmsd 3.03490e+02 -4.13793e+01 2.11163e-04 DD step 25986499 load imb.: force 19.0% Step Time Lambda 25986500 519730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37809e+03 1.25165e+04 3.11218e+01 4.28852e+01 -9.15679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47601e+04 -1.54262e+04 -1.25786e+05 3.15185e+04 -9.42670e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 -9.48892e+01 2.09863e-04 DD step 25986999 load imb.: force 21.1% Step Time Lambda 25987000 519740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88135e+03 1.23373e+04 2.97243e+01 7.06717e+01 -9.13438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47337e+04 -1.52365e+04 -1.25995e+05 3.15039e+04 -9.44911e+04 Temperature Pressure (bar) Constr. rmsd 3.01350e+02 4.71166e+01 1.90354e-04 DD step 25987499 load imb.: force 19.2% Step Time Lambda 25987500 519750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16953e+03 1.20918e+04 4.12913e+01 5.87996e+01 -9.10857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42638e+04 -1.52295e+04 -1.25218e+05 3.12325e+04 -9.39851e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 3.72624e+01 2.01536e-04 DD step 25987999 load imb.: force 19.4% Step Time Lambda 25988000 519760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30461e+03 1.24251e+04 4.41937e+01 5.67319e+01 -9.10958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50526e+04 -1.53295e+04 -1.25647e+05 3.13042e+04 -9.43430e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 4.21459e+01 1.99086e-04 DD step 25988499 load imb.: force 22.2% Step Time Lambda 25988500 519770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12166e+03 1.21782e+04 3.03564e+01 5.94009e+01 -9.20563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44657e+04 -1.51729e+04 -1.26305e+05 3.18978e+04 -9.44075e+04 Temperature Pressure (bar) Constr. rmsd 3.05118e+02 -5.15015e+01 2.04993e-04 DD step 25988999 load imb.: force 19.5% Step Time Lambda 25989000 519780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17340e+03 1.20974e+04 5.74618e+01 6.47747e+01 -9.16357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42053e+04 -1.52857e+04 -1.25734e+05 3.07549e+04 -9.49788e+04 Temperature Pressure (bar) Constr. rmsd 2.94185e+02 -4.80923e+01 2.00284e-04 DD step 25989499 load imb.: force 20.4% Step Time Lambda 25989500 519790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89384e+03 1.21623e+04 1.34999e+01 4.68007e+01 -9.12031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43967e+04 -1.50930e+04 -1.25576e+05 3.12974e+04 -9.42791e+04 Temperature Pressure (bar) Constr. rmsd 2.99375e+02 -6.89681e+01 1.89560e-04 DD step 25989999 load imb.: force 19.3% Step Time Lambda 25990000 519800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09629e+03 1.22465e+04 3.24961e+01 6.86582e+01 -9.14343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48019e+04 -1.51889e+04 -1.25981e+05 3.12651e+04 -9.47160e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 6.66060e+01 1.94672e-04 DD step 25990499 load imb.: force 17.1% Step Time Lambda 25990500 519810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99261e+03 1.23041e+04 3.54882e+01 6.70738e+01 -9.13615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45655e+04 -1.53234e+04 -1.25851e+05 3.13187e+04 -9.45323e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 6.04862e+01 2.01533e-04 DD step 25990999 load imb.: force 18.2% Step Time Lambda 25991000 519820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09985e+03 1.19856e+04 3.90944e+01 5.41188e+01 -9.10663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42964e+04 -1.51554e+04 -1.25339e+05 3.11925e+04 -9.41469e+04 Temperature Pressure (bar) Constr. rmsd 2.98371e+02 -9.25430e+01 1.89068e-04 DD step 25991499 load imb.: force 18.6% Step Time Lambda 25991500 519830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05869e+03 1.22719e+04 5.04031e+01 5.49881e+01 -9.06245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53970e+04 -1.53898e+04 -1.25975e+05 3.11607e+04 -9.48147e+04 Temperature Pressure (bar) Constr. rmsd 2.98067e+02 -6.93047e+01 1.97347e-04 DD step 25991999 load imb.: force 18.0% Step Time Lambda 25992000 519840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03887e+03 1.23711e+04 2.57935e+01 4.92028e+01 -9.11412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47185e+04 -1.54053e+04 -1.25780e+05 3.14914e+04 -9.42886e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 -4.86525e+01 1.97322e-04 DD step 25992499 load imb.: force 17.9% Step Time Lambda 25992500 519850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98703e+03 1.22940e+04 2.33887e+01 1.10829e+02 -9.08999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44244e+04 -1.52829e+04 -1.25192e+05 3.13438e+04 -9.38482e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 -1.23413e+02 1.95684e-04 DD step 25992999 load imb.: force 20.1% Step Time Lambda 25993000 519860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03999e+03 1.24898e+04 3.83735e+01 6.45634e+01 -9.10591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52173e+04 -1.53343e+04 -1.25978e+05 3.17276e+04 -9.42505e+04 Temperature Pressure (bar) Constr. rmsd 3.03490e+02 3.72379e+01 2.00010e-04 DD step 25993499 load imb.: force 21.1% Step Time Lambda 25993500 519870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06946e+03 1.24422e+04 3.81337e+01 5.09893e+01 -9.14323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52003e+04 -1.52681e+04 -1.26300e+05 3.15210e+04 -9.47790e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 -2.09237e+01 1.94066e-04 DD step 25993999 load imb.: force 18.3% Step Time Lambda 25994000 519880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13919e+03 1.22418e+04 4.11289e+01 3.84982e+01 -9.10807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48457e+04 -1.53076e+04 -1.25773e+05 3.11366e+04 -9.46368e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 3.12482e+01 1.92833e-04 DD step 25994499 load imb.: force 18.3% Step Time Lambda 25994500 519890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95847e+03 1.22162e+04 2.89636e+01 6.03956e+01 -9.09710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47257e+04 -1.52385e+04 -1.25671e+05 3.14761e+04 -9.41951e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 -9.32487e+00 2.00649e-04 DD step 25994999 load imb.: force 20.0% Step Time Lambda 25995000 519900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95870e+03 1.21514e+04 4.04112e+01 6.45439e+01 -9.08085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42038e+04 -1.51605e+04 -1.24958e+05 3.13403e+04 -9.36176e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 2.97854e+01 1.88151e-04 DD step 25995499 load imb.: force 20.5% Step Time Lambda 25995500 519910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13508e+03 1.22203e+04 4.00134e+01 6.23242e+01 -9.14169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45493e+04 -1.52074e+04 -1.25716e+05 3.08908e+04 -9.48251e+04 Temperature Pressure (bar) Constr. rmsd 2.95486e+02 -1.71878e+01 1.91820e-04 DD step 25995999 load imb.: force 21.3% Step Time Lambda 25996000 519920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15351e+03 1.22147e+04 2.48152e+01 7.81037e+01 -9.12668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47490e+04 -1.53106e+04 -1.25855e+05 3.13982e+04 -9.44571e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 -4.72063e+01 1.90582e-04 DD step 25996499 load imb.: force 20.6% Step Time Lambda 25996500 519930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99565e+03 1.22366e+04 4.13377e+01 5.95813e+01 -9.08697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42608e+04 -1.51332e+04 -1.24931e+05 3.12960e+04 -9.36346e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 -6.11756e+00 1.96497e-04 DD step 25996999 load imb.: force 20.1% Step Time Lambda 25997000 519940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07261e+03 1.23686e+04 2.75537e+01 6.03217e+01 -9.16162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48236e+04 -1.53305e+04 -1.26241e+05 3.11816e+04 -9.50597e+04 Temperature Pressure (bar) Constr. rmsd 2.98267e+02 -4.19687e+01 2.04127e-04 DD step 25997499 load imb.: force 19.7% Step Time Lambda 25997500 519950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14920e+03 1.19327e+04 2.42394e+01 6.47251e+01 -9.13752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41939e+04 -1.51432e+04 -1.25542e+05 3.12633e+04 -9.42783e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 -5.52287e+01 1.94837e-04 DD step 25997999 load imb.: force 21.7% Step Time Lambda 25998000 519960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98333e+03 1.24494e+04 3.04655e+01 5.87224e+01 -9.07024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50193e+04 -1.53200e+04 -1.25520e+05 3.17898e+04 -9.37299e+04 Temperature Pressure (bar) Constr. rmsd 3.04085e+02 3.50796e+01 2.01971e-04 DD step 25998499 load imb.: force 25.5% Step Time Lambda 25998500 519970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87404e+03 1.22670e+04 3.48783e+01 5.97858e+01 -9.12411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49196e+04 -1.52032e+04 -1.26128e+05 3.16230e+04 -9.45051e+04 Temperature Pressure (bar) Constr. rmsd 3.02490e+02 -2.73747e+01 2.10341e-04 DD step 25998999 load imb.: force 21.1% Step Time Lambda 25999000 519980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10487e+03 1.21754e+04 2.60572e+01 6.20529e+01 -9.09445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50364e+04 -1.53337e+04 -1.25946e+05 3.12174e+04 -9.47290e+04 Temperature Pressure (bar) Constr. rmsd 2.98610e+02 -1.50679e+01 1.95597e-04 DD step 25999499 load imb.: force 20.1% Step Time Lambda 25999500 519990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08847e+03 1.24104e+04 2.00816e+01 6.18967e+01 -9.09266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55827e+04 -1.53850e+04 -1.26313e+05 3.19736e+04 -9.43398e+04 Temperature Pressure (bar) Constr. rmsd 3.05843e+02 8.22187e+01 2.06992e-04 DD step 25999999 load imb.: force 22.5% Step Time Lambda 26000000 520000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97354e+03 1.20110e+04 3.25980e+01 6.24553e+01 -9.08543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45574e+04 -1.51993e+04 -1.25531e+05 3.14244e+04 -9.41070e+04 Temperature Pressure (bar) Constr. rmsd 3.00589e+02 -6.00839e+01 1.89425e-04 DD step 26000499 load imb.: force 18.4% Step Time Lambda 26000500 520010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02779e+03 1.24498e+04 2.71159e+01 5.10604e+01 -9.12872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52137e+04 -1.53975e+04 -1.26343e+05 3.12668e+04 -9.50759e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 -9.11244e+01 1.86399e-04 DD step 26000999 load imb.: force 18.4% Step Time Lambda 26001000 520020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05661e+03 1.25216e+04 2.44009e+01 6.87566e+01 -9.09964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47247e+04 -1.52806e+04 -1.25330e+05 3.10232e+04 -9.43071e+04 Temperature Pressure (bar) Constr. rmsd 2.96752e+02 -2.17724e+01 1.97691e-04 DD step 26001499 load imb.: force 21.3% Step Time Lambda 26001500 520030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01912e+03 1.23699e+04 2.79355e+01 6.18304e+01 -9.10485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46878e+04 -1.53496e+04 -1.25607e+05 3.12610e+04 -9.43461e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -3.84524e+01 1.91705e-04 DD step 26001999 load imb.: force 20.8% Step Time Lambda 26002000 520040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04360e+03 1.20574e+04 4.67920e+01 5.74740e+01 -9.16200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43401e+04 -1.52337e+04 -1.25989e+05 3.11821e+04 -9.48064e+04 Temperature Pressure (bar) Constr. rmsd 2.98272e+02 -1.40255e+01 1.94139e-04 DD step 26002499 load imb.: force 18.4% Step Time Lambda 26002500 520050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09478e+03 1.22791e+04 3.28915e+01 7.89217e+01 -9.10108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48578e+04 -1.50670e+04 -1.25450e+05 3.14849e+04 -9.39650e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 4.10762e+01 1.99962e-04 DD step 26002999 load imb.: force 20.3% Step Time Lambda 26003000 520060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11219e+03 1.22310e+04 3.20646e+01 7.54188e+01 -9.14970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51449e+04 -1.53253e+04 -1.26516e+05 3.13224e+04 -9.51941e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 7.25310e+01 2.05648e-04 DD step 26003499 load imb.: force 18.4% Step Time Lambda 26003500 520070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06305e+03 1.20360e+04 3.36212e+01 5.71388e+01 -9.10935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42180e+04 -1.51750e+04 -1.25297e+05 3.18528e+04 -9.34439e+04 Temperature Pressure (bar) Constr. rmsd 3.04688e+02 7.59906e+01 2.00291e-04 DD step 26003999 load imb.: force 21.6% Step Time Lambda 26004000 520080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08765e+03 1.23159e+04 3.35903e+01 5.00521e+01 -9.12237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46383e+04 -1.51784e+04 -1.25553e+05 3.15788e+04 -9.39744e+04 Temperature Pressure (bar) Constr. rmsd 3.02067e+02 -3.37906e+01 1.99228e-04 DD step 26004499 load imb.: force 21.5% Step Time Lambda 26004500 520090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03482e+03 1.23088e+04 2.41392e+01 6.29016e+01 -9.13662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53533e+04 -1.52566e+04 -1.26545e+05 3.11550e+04 -9.53904e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 1.78244e+01 1.87903e-04 DD step 26004999 load imb.: force 22.8% Step Time Lambda 26005000 520100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04750e+03 1.24000e+04 2.29057e+01 5.68993e+01 -9.04482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52003e+04 -1.53576e+04 -1.25479e+05 3.14269e+04 -9.40519e+04 Temperature Pressure (bar) Constr. rmsd 3.00614e+02 5.40792e+01 1.98722e-04 DD step 26005499 load imb.: force 21.9% Step Time Lambda 26005500 520110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20982e+03 1.22250e+04 2.54875e+01 6.32345e+01 -9.07480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49975e+04 -1.52837e+04 -1.25506e+05 3.13679e+04 -9.41377e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 2.50472e+01 1.94510e-04 DD step 26005999 load imb.: force 20.8% Step Time Lambda 26006000 520120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96613e+03 1.22881e+04 3.07710e+01 5.12993e+01 -9.14624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50739e+04 -1.52838e+04 -1.26484e+05 3.12461e+04 -9.52377e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 2.87240e+01 1.92731e-04 DD step 26006499 load imb.: force 18.9% Step Time Lambda 26006500 520130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97795e+03 1.20558e+04 3.08738e+01 4.43883e+01 -9.15115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45075e+04 -1.51904e+04 -1.26100e+05 3.14190e+04 -9.46815e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 -3.88333e+01 1.97717e-04 DD step 26006999 load imb.: force 23.3% Step Time Lambda 26007000 520140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99303e+03 1.22496e+04 2.91762e+01 7.10952e+01 -9.11552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44046e+04 -1.51562e+04 -1.25373e+05 3.15143e+04 -9.38588e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 -5.75195e+01 1.93301e-04 DD step 26007499 load imb.: force 21.7% Step Time Lambda 26007500 520150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08470e+03 1.18269e+04 2.38663e+01 5.51672e+01 -9.13093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41032e+04 -1.50805e+04 -1.25502e+05 3.15894e+04 -9.39130e+04 Temperature Pressure (bar) Constr. rmsd 3.02168e+02 -2.92233e+01 2.03559e-04 DD step 26007999 load imb.: force 21.5% Step Time Lambda 26008000 520160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11219e+03 1.21898e+04 3.43001e+01 6.07045e+01 -9.09704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45888e+04 -1.52214e+04 -1.25384e+05 3.12183e+04 -9.41653e+04 Temperature Pressure (bar) Constr. rmsd 2.98618e+02 -8.90725e+01 1.83668e-04 DD step 26008499 load imb.: force 19.4% Step Time Lambda 26008500 520170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09984e+03 1.23385e+04 4.92790e+01 5.51491e+01 -9.10088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52381e+04 -1.54479e+04 -1.26152e+05 3.08823e+04 -9.52696e+04 Temperature Pressure (bar) Constr. rmsd 2.95404e+02 -3.19416e+01 1.92429e-04 DD step 26008999 load imb.: force 18.6% Step Time Lambda 26009000 520180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98641e+03 1.21506e+04 1.71737e+01 6.49351e+01 -9.09170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47536e+04 -1.51471e+04 -1.25599e+05 3.13736e+04 -9.42250e+04 Temperature Pressure (bar) Constr. rmsd 3.00103e+02 -7.33727e+00 1.95793e-04 DD step 26009499 load imb.: force 22.5% Step Time Lambda 26009500 520190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05671e+03 1.23456e+04 2.28568e+01 8.02929e+01 -9.09244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45372e+04 -1.52942e+04 -1.25250e+05 3.11196e+04 -9.41308e+04 Temperature Pressure (bar) Constr. rmsd 2.97674e+02 -4.19688e+01 1.91309e-04 DD step 26009999 load imb.: force 19.3% Step Time Lambda 26010000 520200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97423e+03 1.22369e+04 2.97532e+01 7.62833e+01 -9.16150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52172e+04 -1.52880e+04 -1.26803e+05 3.15465e+04 -9.52566e+04 Temperature Pressure (bar) Constr. rmsd 3.01758e+02 4.21042e+01 1.90745e-04 DD step 26010499 load imb.: force 24.8% Step Time Lambda 26010500 520210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94453e+03 1.23189e+04 1.14197e+01 7.77069e+01 -9.11820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48508e+04 -1.51571e+04 -1.25837e+05 3.10722e+04 -9.47652e+04 Temperature Pressure (bar) Constr. rmsd 2.97220e+02 2.81058e+01 1.94353e-04 DD step 26010999 load imb.: force 23.3% Step Time Lambda 26011000 520220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11165e+03 1.22769e+04 2.01717e+01 6.28169e+01 -9.12344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47612e+04 -1.52673e+04 -1.25791e+05 3.17468e+04 -9.40444e+04 Temperature Pressure (bar) Constr. rmsd 3.03674e+02 2.98111e+01 2.03768e-04 DD step 26011499 load imb.: force 20.7% Step Time Lambda 26011500 520230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01944e+03 1.21463e+04 2.19537e+01 6.72723e+01 -9.06633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51202e+04 -1.51769e+04 -1.25705e+05 3.09501e+04 -9.47554e+04 Temperature Pressure (bar) Constr. rmsd 2.96052e+02 5.59936e+00 2.04524e-04 DD step 26011999 load imb.: force 19.5% Step Time Lambda 26012000 520240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97128e+03 1.21614e+04 2.63000e+01 6.80579e+01 -9.03798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53255e+04 -1.52421e+04 -1.25720e+05 3.10486e+04 -9.46718e+04 Temperature Pressure (bar) Constr. rmsd 2.96995e+02 8.21925e+01 1.84586e-04 DD step 26012499 load imb.: force 21.0% Step Time Lambda 26012500 520250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99892e+03 1.22655e+04 3.15253e+01 5.65310e+01 -9.13621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43938e+04 -1.53881e+04 -1.25792e+05 3.17100e+04 -9.40816e+04 Temperature Pressure (bar) Constr. rmsd 3.03321e+02 3.13116e+01 1.96334e-04 DD step 26012999 load imb.: force 23.0% Step Time Lambda 26013000 520260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20316e+03 1.24691e+04 2.81578e+01 8.15242e+01 -9.16484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52941e+04 -1.54133e+04 -1.26574e+05 3.07614e+04 -9.58125e+04 Temperature Pressure (bar) Constr. rmsd 2.94248e+02 -5.60563e+01 2.06181e-04 DD step 26013499 load imb.: force 21.6% Step Time Lambda 26013500 520270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08935e+03 1.22902e+04 1.63941e+01 6.20269e+01 -9.06403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46108e+04 -1.53572e+04 -1.25150e+05 3.13457e+04 -9.38046e+04 Temperature Pressure (bar) Constr. rmsd 2.99837e+02 -1.15982e+00 2.05709e-04 DD step 26013999 load imb.: force 17.9% Step Time Lambda 26014000 520280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92114e+03 1.21812e+04 2.55067e+01 6.53164e+01 -9.10914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45810e+04 -1.50531e+04 -1.25532e+05 3.10669e+04 -9.44655e+04 Temperature Pressure (bar) Constr. rmsd 2.97170e+02 8.54113e+01 1.96663e-04 DD step 26014499 load imb.: force 18.9% Step Time Lambda 26014500 520290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08771e+03 1.22209e+04 3.39142e+01 6.82399e+01 -9.06183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49172e+04 -1.51933e+04 -1.25318e+05 3.14278e+04 -9.38903e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 1.82870e+01 1.88968e-04 DD step 26014999 load imb.: force 24.2% Step Time Lambda 26015000 520300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99148e+03 1.22332e+04 3.85594e+01 4.55292e+01 -9.15941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45585e+04 -1.52282e+04 -1.26072e+05 3.14674e+04 -9.46047e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 4.90213e+01 1.90794e-04 DD step 26015499 load imb.: force 21.2% Step Time Lambda 26015500 520310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00435e+03 1.22682e+04 3.85855e+01 7.62235e+01 -9.07390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52023e+04 -1.51926e+04 -1.25747e+05 3.08023e+04 -9.49443e+04 Temperature Pressure (bar) Constr. rmsd 2.94639e+02 9.23552e+01 1.96123e-04 DD step 26015999 load imb.: force 21.6% Step Time Lambda 26016000 520320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07582e+03 1.20881e+04 4.47850e+01 7.16724e+01 -9.07616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52744e+04 -1.51406e+04 -1.25896e+05 3.15472e+04 -9.43490e+04 Temperature Pressure (bar) Constr. rmsd 3.01764e+02 -2.38358e+01 1.91840e-04 DD step 26016499 load imb.: force 20.1% Step Time Lambda 26016500 520330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98194e+03 1.24377e+04 4.64866e+01 3.52446e+01 -9.11159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49904e+04 -1.53124e+04 -1.25917e+05 3.15475e+04 -9.43698e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 5.15383e+01 1.90173e-04 DD step 26016999 load imb.: force 20.3% Step Time Lambda 26017000 520340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94387e+03 1.22375e+04 1.90497e+01 1.00263e+02 -9.11001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44522e+04 -1.52012e+04 -1.25453e+05 3.14224e+04 -9.40305e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -2.94035e+00 2.02363e-04 DD step 26017499 load imb.: force 23.1% Step Time Lambda 26017500 520350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04763e+03 1.21266e+04 2.27632e+01 6.97302e+01 -9.19504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51481e+04 -1.52005e+04 -1.27032e+05 3.17533e+04 -9.52789e+04 Temperature Pressure (bar) Constr. rmsd 3.03736e+02 -3.40082e+01 2.10738e-04 DD step 26017999 load imb.: force 23.3% Step Time Lambda 26018000 520360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83749e+03 1.22233e+04 2.43521e+01 6.46136e+01 -9.13761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52023e+04 -1.51784e+04 -1.26607e+05 3.12503e+04 -9.53568e+04 Temperature Pressure (bar) Constr. rmsd 2.98925e+02 -3.59369e+01 1.89980e-04 DD step 26018499 load imb.: force 22.3% Step Time Lambda 26018500 520370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11912e+03 1.21151e+04 2.60488e+01 5.05982e+01 -9.13037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45023e+04 -1.52550e+04 -1.25750e+05 3.19035e+04 -9.38466e+04 Temperature Pressure (bar) Constr. rmsd 3.05172e+02 -2.82852e+01 1.99591e-04 DD step 26018999 load imb.: force 26.5% Step Time Lambda 26019000 520380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14348e+03 1.22325e+04 4.11157e+01 5.56729e+01 -9.08791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50449e+04 -1.53124e+04 -1.25764e+05 3.13987e+04 -9.43650e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 4.56766e+01 1.92869e-04 DD step 26019499 load imb.: force 28.5% Step Time Lambda 26019500 520390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88472e+03 1.24276e+04 3.41222e+01 5.74645e+01 -9.12977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44927e+04 -1.52336e+04 -1.25620e+05 3.16048e+04 -9.40152e+04 Temperature Pressure (bar) Constr. rmsd 3.02315e+02 1.68017e+01 2.05220e-04 DD step 26019999 load imb.: force 24.6% Step Time Lambda 26020000 520400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06043e+03 1.23960e+04 3.46331e+01 5.28736e+01 -9.08836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51448e+04 -1.53225e+04 -1.25807e+05 3.16642e+04 -9.41428e+04 Temperature Pressure (bar) Constr. rmsd 3.02884e+02 3.63939e+01 1.94657e-04 DD step 26020499 load imb.: force 19.0% Step Time Lambda 26020500 520410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08662e+03 1.20411e+04 2.64582e+01 4.62050e+01 -9.09374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42447e+04 -1.51713e+04 -1.25153e+05 3.16362e+04 -9.35167e+04 Temperature Pressure (bar) Constr. rmsd 3.02616e+02 1.15769e+01 2.01026e-04 DD step 26020999 load imb.: force 22.3% Step Time Lambda 26021000 520420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89002e+03 1.19996e+04 2.45517e+01 7.93917e+01 -9.12461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43959e+04 -1.51178e+04 -1.25766e+05 3.13318e+04 -9.44344e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 2.47292e+01 1.90463e-04 DD step 26021499 load imb.: force 19.4% Step Time Lambda 26021500 520430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91783e+03 1.23469e+04 3.32725e+01 6.66342e+01 -9.08919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51608e+04 -1.53230e+04 -1.26011e+05 3.12083e+04 -9.48028e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 5.39153e+01 1.86164e-04 DD step 26021999 load imb.: force 18.6% Step Time Lambda 26022000 520440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26261e+03 1.24704e+04 2.06054e+01 4.93064e+01 -9.11530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45877e+04 -1.55126e+04 -1.25450e+05 3.16259e+04 -9.38245e+04 Temperature Pressure (bar) Constr. rmsd 3.02517e+02 -5.21512e+01 2.03713e-04 DD step 26022499 load imb.: force 22.5% Step Time Lambda 26022500 520450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08045e+03 1.21809e+04 4.03353e+01 8.07651e+01 -9.11049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43899e+04 -1.51357e+04 -1.25248e+05 3.10866e+04 -9.41616e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 -5.55453e+01 1.85348e-04 DD step 26022999 load imb.: force 22.6% Step Time Lambda 26023000 520460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29771e+03 1.22283e+04 2.91233e+01 7.79491e+01 -9.11450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54702e+04 -1.54033e+04 -1.26385e+05 3.13231e+04 -9.50623e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 6.48545e+00 1.94114e-04 DD step 26023499 load imb.: force 23.7% Step Time Lambda 26023500 520470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07769e+03 1.24996e+04 2.99628e+01 8.60575e+01 -9.12898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48357e+04 -1.53739e+04 -1.25806e+05 3.14545e+04 -9.43515e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 -3.59215e+01 1.97467e-04 DD step 26023999 load imb.: force 18.8% Step Time Lambda 26024000 520480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12111e+03 1.20175e+04 3.18082e+01 7.64961e+01 -9.14191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45226e+04 -1.51598e+04 -1.25855e+05 3.16387e+04 -9.42159e+04 Temperature Pressure (bar) Constr. rmsd 3.02639e+02 -1.06502e+02 1.98000e-04 DD step 26024499 load imb.: force 24.3% Step Time Lambda 26024500 520490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15123e+03 1.22612e+04 3.04252e+01 5.57828e+01 -9.08386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50264e+04 -1.52185e+04 -1.25585e+05 3.14279e+04 -9.41569e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 1.01774e+02 1.94877e-04 DD step 26024999 load imb.: force 20.9% Step Time Lambda 26025000 520500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19484e+03 1.23267e+04 2.87080e+01 5.86273e+01 -9.15699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50040e+04 -1.53212e+04 -1.26286e+05 3.15732e+04 -9.47131e+04 Temperature Pressure (bar) Constr. rmsd 3.02013e+02 5.04117e+01 1.94741e-04 DD step 26025499 load imb.: force 18.2% Step Time Lambda 26025500 520510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08621e+03 1.23049e+04 2.89997e+01 8.26075e+01 -9.12464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47310e+04 -1.51897e+04 -1.25664e+05 3.12076e+04 -9.44568e+04 Temperature Pressure (bar) Constr. rmsd 2.98516e+02 -3.44118e+01 1.88249e-04 DD step 26025999 load imb.: force 24.5% Step Time Lambda 26026000 520520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12558e+03 1.22666e+04 4.94101e+01 6.33470e+01 -9.11055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44287e+04 -1.52062e+04 -1.25235e+05 3.14134e+04 -9.38220e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 -4.39203e+01 1.91841e-04 DD step 26026499 load imb.: force 19.3% Step Time Lambda 26026500 520530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93303e+03 1.23337e+04 3.68004e+01 4.73248e+01 -9.15462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45526e+04 -1.51892e+04 -1.25937e+05 3.17318e+04 -9.42054e+04 Temperature Pressure (bar) Constr. rmsd 3.03530e+02 -4.92775e+01 1.99816e-04 DD step 26026999 load imb.: force 22.1% Step Time Lambda 26027000 520540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07846e+03 1.23290e+04 4.85147e+01 7.94418e+01 -9.08863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49355e+04 -1.51380e+04 -1.25424e+05 3.17276e+04 -9.36968e+04 Temperature Pressure (bar) Constr. rmsd 3.03490e+02 2.40687e+01 2.18588e-04 DD step 26027499 load imb.: force 22.0% Step Time Lambda 26027500 520550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93868e+03 1.21878e+04 2.37327e+01 4.63501e+01 -9.07575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46244e+04 -1.51599e+04 -1.25345e+05 3.16778e+04 -9.36675e+04 Temperature Pressure (bar) Constr. rmsd 3.03013e+02 -5.06053e+01 1.95528e-04 DD step 26027999 load imb.: force 26.0% Step Time Lambda 26028000 520560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96158e+03 1.22736e+04 3.28409e+01 6.23224e+01 -9.10886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49546e+04 -1.52864e+04 -1.25999e+05 3.19731e+04 -9.40262e+04 Temperature Pressure (bar) Constr. rmsd 3.05838e+02 -9.64245e+01 2.17116e-04 DD step 26028499 load imb.: force 18.4% Step Time Lambda 26028500 520570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17143e+03 1.24200e+04 3.52326e+01 5.49300e+01 -9.09570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47438e+04 -1.52853e+04 -1.25304e+05 3.16813e+04 -9.36232e+04 Temperature Pressure (bar) Constr. rmsd 3.03047e+02 -2.07218e+01 2.06059e-04 DD step 26028999 load imb.: force 22.4% Step Time Lambda 26029000 520580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01000e+03 1.23760e+04 4.60701e+01 6.07474e+01 -9.18535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45582e+04 -1.51364e+04 -1.26055e+05 3.14231e+04 -9.46321e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 -4.55143e+01 1.90513e-04 DD step 26029499 load imb.: force 21.0% Step Time Lambda 26029500 520590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97402e+03 1.22873e+04 3.74625e+01 4.90611e+01 -9.09334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50375e+04 -1.52276e+04 -1.25851e+05 3.13365e+04 -9.45141e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 5.43024e+01 1.98340e-04 DD step 26029999 load imb.: force 20.1% Step Time Lambda 26030000 520600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98804e+03 1.23112e+04 3.38354e+01 7.50140e+01 -9.15616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50685e+04 -1.52750e+04 -1.26497e+05 3.10919e+04 -9.54053e+04 Temperature Pressure (bar) Constr. rmsd 2.97409e+02 -4.45608e+01 1.88251e-04 DD step 26030499 load imb.: force 18.2% Step Time Lambda 26030500 520610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90802e+03 1.21930e+04 3.94833e+01 5.92678e+01 -9.04939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45548e+04 -1.50222e+04 -1.24871e+05 3.12045e+04 -9.36666e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 3.44377e+01 1.97353e-04 DD step 26030999 load imb.: force 18.1% Step Time Lambda 26031000 520620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91248e+03 1.25101e+04 4.10150e+01 8.63345e+01 -9.08772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51428e+04 -1.53594e+04 -1.25829e+05 3.16757e+04 -9.41537e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 -3.77476e+00 2.03847e-04 DD step 26031499 load imb.: force 20.0% Step Time Lambda 26031500 520630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01712e+03 1.23897e+04 2.48439e+01 4.84560e+01 -9.10336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50519e+04 -1.52920e+04 -1.25897e+05 3.14358e+04 -9.44616e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 1.77961e+01 1.91764e-04 DD step 26031999 load imb.: force 19.7% Step Time Lambda 26032000 520640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95010e+03 1.25249e+04 2.95682e+01 6.24377e+01 -9.09573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53198e+04 -1.53006e+04 -1.26011e+05 3.15351e+04 -9.44757e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 -5.01696e+01 2.05109e-04 DD step 26032499 load imb.: force 18.0% Step Time Lambda 26032500 520650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90685e+03 1.22487e+04 2.45830e+01 7.80760e+01 -9.12854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43819e+04 -1.51476e+04 -1.25557e+05 3.15109e+04 -9.40458e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 -1.83673e+01 2.06126e-04 DD step 26032999 load imb.: force 19.3% Step Time Lambda 26033000 520660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00390e+03 1.23780e+04 3.23746e+01 4.50036e+01 -9.09918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53139e+04 -1.52690e+04 -1.26115e+05 3.13930e+04 -9.47224e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -1.84535e+01 1.81624e-04 DD step 26033499 load imb.: force 19.4% Step Time Lambda 26033500 520670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03306e+03 1.22183e+04 3.10273e+01 6.86691e+01 -9.18988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48071e+04 -1.52229e+04 -1.26578e+05 3.11153e+04 -9.54624e+04 Temperature Pressure (bar) Constr. rmsd 2.97633e+02 9.14461e+01 1.87584e-04 DD step 26033999 load imb.: force 23.8% Step Time Lambda 26034000 520680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08419e+03 1.23065e+04 2.13005e+01 7.82051e+01 -9.10262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48947e+04 -1.52819e+04 -1.25713e+05 3.17934e+04 -9.39193e+04 Temperature Pressure (bar) Constr. rmsd 3.04119e+02 -5.41841e+00 1.89701e-04 DD step 26034499 load imb.: force 25.8% Step Time Lambda 26034500 520690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19634e+03 1.21676e+04 1.85756e+01 5.88841e+01 -9.19681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43493e+04 -1.52908e+04 -1.26167e+05 3.15545e+04 -9.46123e+04 Temperature Pressure (bar) Constr. rmsd 3.01834e+02 6.00313e+01 2.06428e-04 DD step 26034999 load imb.: force 26.5% Step Time Lambda 26035000 520700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91155e+03 1.23993e+04 1.91130e+01 8.51727e+01 -9.11100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49840e+04 -1.53377e+04 -1.26017e+05 3.19401e+04 -9.40764e+04 Temperature Pressure (bar) Constr. rmsd 3.05522e+02 6.85394e+01 2.02754e-04 DD step 26035499 load imb.: force 23.0% Step Time Lambda 26035500 520710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06240e+03 1.23911e+04 2.48930e+01 6.12610e+01 -9.09152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52393e+04 -1.53498e+04 -1.25965e+05 3.11196e+04 -9.48451e+04 Temperature Pressure (bar) Constr. rmsd 2.97674e+02 1.07415e+01 1.96157e-04 DD step 26035999 load imb.: force 22.8% Step Time Lambda 26036000 520720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76224e+03 1.22053e+04 2.70370e+01 5.30575e+01 -9.14454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42729e+04 -1.51939e+04 -1.25865e+05 3.15690e+04 -9.42955e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 5.58717e+01 1.95590e-04 DD step 26036499 load imb.: force 19.6% Step Time Lambda 26036500 520730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11495e+03 1.21002e+04 4.14455e+01 6.40781e+01 -9.08393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44267e+04 -1.52385e+04 -1.25184e+05 3.13786e+04 -9.38053e+04 Temperature Pressure (bar) Constr. rmsd 3.00151e+02 1.21003e+02 1.99661e-04 DD step 26036999 load imb.: force 17.9% Step Time Lambda 26037000 520740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95670e+03 1.20013e+04 3.23348e+01 7.33807e+01 -9.08322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44321e+04 -1.50329e+04 -1.25234e+05 3.13877e+04 -9.38460e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 -2.40016e+01 1.88107e-04 DD step 26037499 load imb.: force 22.0% Step Time Lambda 26037500 520750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96635e+03 1.19595e+04 2.34679e+01 5.23336e+01 -9.11384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40045e+04 -1.50061e+04 -1.25147e+05 3.13687e+04 -9.37786e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 -8.41908e+01 1.92265e-04 DD step 26037999 load imb.: force 20.1% Step Time Lambda 26038000 520760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29658e+03 1.21911e+04 2.94360e+01 8.47667e+01 -9.08614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45213e+04 -1.52638e+04 -1.25045e+05 3.15341e+04 -9.35106e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 -4.66600e+01 1.96314e-04 DD step 26038499 load imb.: force 18.6% Step Time Lambda 26038500 520770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07728e+03 1.23971e+04 1.86742e+01 5.64792e+01 -9.02587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52245e+04 -1.54240e+04 -1.25358e+05 3.11225e+04 -9.42352e+04 Temperature Pressure (bar) Constr. rmsd 2.97702e+02 7.83160e+01 1.96255e-04 DD step 26038999 load imb.: force 20.3% Step Time Lambda 26039000 520780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96525e+03 1.21724e+04 2.64962e+01 9.43075e+01 -9.08751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51338e+04 -1.52877e+04 -1.26038e+05 3.10629e+04 -9.49754e+04 Temperature Pressure (bar) Constr. rmsd 2.97132e+02 3.86193e+00 2.04364e-04 DD step 26039499 load imb.: force 20.7% Step Time Lambda 26039500 520790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07341e+03 1.24059e+04 3.11400e+01 6.80786e+01 -9.13585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48232e+04 -1.53041e+04 -1.25907e+05 3.09444e+04 -9.49628e+04 Temperature Pressure (bar) Constr. rmsd 2.95999e+02 -6.20179e+01 1.90875e-04 DD step 26039999 load imb.: force 19.5% Step Time Lambda 26040000 520800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04883e+03 1.22310e+04 1.82489e+01 7.52985e+01 -9.08901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49676e+04 -1.53059e+04 -1.25790e+05 3.19981e+04 -9.37921e+04 Temperature Pressure (bar) Constr. rmsd 3.06077e+02 -6.49887e+01 2.00683e-04 DD step 26040499 load imb.: force 21.9% Step Time Lambda 26040500 520810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13590e+03 1.22795e+04 2.30010e+01 8.12481e+01 -9.13732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51286e+04 -1.54013e+04 -1.26383e+05 3.14266e+04 -9.49569e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 9.42854e+01 2.00672e-04 DD step 26040999 load imb.: force 21.5% Step Time Lambda 26041000 520820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97995e+03 1.19383e+04 2.57258e+01 6.09109e+01 -9.10476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37458e+04 -1.50009e+04 -1.24789e+05 3.15381e+04 -9.32514e+04 Temperature Pressure (bar) Constr. rmsd 3.01677e+02 -3.10896e+01 1.91945e-04 DD step 26041499 load imb.: force 20.0% Step Time Lambda 26041500 520830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92564e+03 1.25451e+04 2.41391e+01 6.69469e+01 -9.10430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54993e+04 -1.54705e+04 -1.26451e+05 3.14876e+04 -9.49635e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 3.67640e+01 1.92007e-04 DD step 26041999 load imb.: force 17.6% Step Time Lambda 26042000 520840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04412e+03 1.22694e+04 2.94014e+01 5.96608e+01 -9.11196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44031e+04 -1.52199e+04 -1.25340e+05 3.16628e+04 -9.36772e+04 Temperature Pressure (bar) Constr. rmsd 3.02870e+02 -1.89299e+01 1.98312e-04 DD step 26042499 load imb.: force 17.7% Step Time Lambda 26042500 520850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24604e+03 1.23001e+04 2.14406e+01 4.92429e+01 -9.12711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49611e+04 -1.53564e+04 -1.25972e+05 3.08705e+04 -9.51012e+04 Temperature Pressure (bar) Constr. rmsd 2.95291e+02 -8.95703e+01 1.98537e-04 DD step 26042999 load imb.: force 19.9% Step Time Lambda 26043000 520860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10604e+03 1.23743e+04 4.58217e+01 5.58394e+01 -9.12219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52869e+04 -1.53661e+04 -1.26293e+05 3.12084e+04 -9.50844e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 7.69344e+01 1.92646e-04 DD step 26043499 load imb.: force 21.5% Step Time Lambda 26043500 520870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99169e+03 1.19955e+04 3.00858e+01 5.42622e+01 -9.10611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45050e+04 -1.52602e+04 -1.25755e+05 3.12930e+04 -9.44619e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 5.94475e+01 1.96598e-04 DD step 26043999 load imb.: force 19.1% Step Time Lambda 26044000 520880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13704e+03 1.20610e+04 2.63032e+01 7.41691e+01 -9.10772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50414e+04 -1.53392e+04 -1.26159e+05 3.13874e+04 -9.47719e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 5.02919e+01 1.93179e-04 DD step 26044499 load imb.: force 18.9% Step Time Lambda 26044500 520890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18686e+03 1.24074e+04 3.87793e+01 7.37085e+01 -9.12161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56806e+04 -1.54452e+04 -1.26635e+05 3.12352e+04 -9.54001e+04 Temperature Pressure (bar) Constr. rmsd 2.98779e+02 5.35164e+01 1.97551e-04 DD step 26044999 load imb.: force 22.5% Step Time Lambda 26045000 520900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94562e+03 1.20307e+04 3.59666e+01 6.72582e+01 -9.07512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39905e+04 -1.51352e+04 -1.24797e+05 3.10518e+04 -9.37456e+04 Temperature Pressure (bar) Constr. rmsd 2.97025e+02 4.97605e+01 2.07818e-04 DD step 26045499 load imb.: force 21.8% Step Time Lambda 26045500 520910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19147e+03 1.21623e+04 2.59140e+01 7.30093e+01 -9.10342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44232e+04 -1.52252e+04 -1.25230e+05 3.08773e+04 -9.43527e+04 Temperature Pressure (bar) Constr. rmsd 2.95356e+02 2.58096e+00 1.91800e-04 DD step 26045999 load imb.: force 25.8% Step Time Lambda 26046000 520920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12741e+03 1.23041e+04 2.33855e+01 6.98347e+01 -9.05846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50522e+04 -1.53106e+04 -1.25423e+05 3.13095e+04 -9.41132e+04 Temperature Pressure (bar) Constr. rmsd 2.99490e+02 3.54877e+01 2.02325e-04 DD step 26046499 load imb.: force 21.4% Step Time Lambda 26046500 520930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06168e+03 1.21446e+04 2.17954e+01 9.43492e+01 -9.09614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44310e+04 -1.51960e+04 -1.25266e+05 3.13489e+04 -9.39171e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 -4.56296e+01 2.07787e-04 DD step 26046999 load imb.: force 18.6% Step Time Lambda 26047000 520940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04095e+03 1.24126e+04 3.69794e+01 4.45293e+01 -9.08115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.53324e+04 -1.25382e+05 3.12611e+04 -9.41212e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 4.17811e+01 1.98799e-04 DD step 26047499 load imb.: force 20.1% Step Time Lambda 26047500 520950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23627e+03 1.20634e+04 2.47291e+01 7.03875e+01 -9.07158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47236e+04 -1.52855e+04 -1.25330e+05 3.14473e+04 -9.38828e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 -3.01323e+01 1.95956e-04 DD step 26047999 load imb.: force 21.2% Step Time Lambda 26048000 520960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03167e+03 1.21885e+04 2.11428e+01 6.28873e+01 -9.09308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48205e+04 -1.52677e+04 -1.25715e+05 3.17552e+04 -9.39595e+04 Temperature Pressure (bar) Constr. rmsd 3.03754e+02 -2.25800e+01 2.08620e-04 DD step 26048499 load imb.: force 20.3% Step Time Lambda 26048500 520970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06380e+03 1.24090e+04 2.29591e+01 5.28094e+01 -9.11135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53618e+04 -1.53467e+04 -1.26274e+05 3.10397e+04 -9.52339e+04 Temperature Pressure (bar) Constr. rmsd 2.96910e+02 1.41897e+01 1.98107e-04 DD step 26048999 load imb.: force 21.8% Step Time Lambda 26049000 520980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97993e+03 1.21163e+04 2.03255e+01 4.99145e+01 -9.08593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45488e+04 -1.52791e+04 -1.25521e+05 3.19007e+04 -9.36201e+04 Temperature Pressure (bar) Constr. rmsd 3.05146e+02 5.55781e+01 2.02908e-04 DD step 26049499 load imb.: force 20.7% Step Time Lambda 26049500 520990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06770e+03 1.23782e+04 2.56914e+01 5.98848e+01 -9.06554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52153e+04 -1.53276e+04 -1.25667e+05 3.10234e+04 -9.46436e+04 Temperature Pressure (bar) Constr. rmsd 2.96754e+02 -9.09310e+01 1.95482e-04 DD step 26049999 load imb.: force 22.3% Step Time Lambda 26050000 521000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93579e+03 1.20174e+04 2.31434e+01 6.79131e+01 -9.08816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44348e+04 -1.52533e+04 -1.25525e+05 3.15296e+04 -9.39959e+04 Temperature Pressure (bar) Constr. rmsd 3.01596e+02 -8.53873e+01 1.87147e-04 DD step 26050499 load imb.: force 18.4% Step Time Lambda 26050500 521010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76901e+03 1.24344e+04 2.17192e+01 4.28411e+01 -9.08364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43562e+04 -1.51542e+04 -1.25079e+05 3.12532e+04 -9.38257e+04 Temperature Pressure (bar) Constr. rmsd 2.98952e+02 3.68312e+01 2.00297e-04 DD step 26050999 load imb.: force 18.1% Step Time Lambda 26051000 521020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02654e+03 1.21296e+04 2.24573e+01 5.16344e+01 -9.11141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47781e+04 -1.50503e+04 -1.25712e+05 3.12178e+04 -9.44945e+04 Temperature Pressure (bar) Constr. rmsd 2.98613e+02 -3.96830e+01 1.90739e-04 DD step 26051499 load imb.: force 20.4% Step Time Lambda 26051500 521030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00275e+03 1.22933e+04 2.28713e+01 7.63584e+01 -9.09020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47300e+04 -1.52081e+04 -1.25445e+05 3.08806e+04 -9.45642e+04 Temperature Pressure (bar) Constr. rmsd 2.95388e+02 -2.38157e+01 1.94735e-04 DD step 26051999 load imb.: force 19.2% Step Time Lambda 26052000 521040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07647e+03 1.23796e+04 2.64709e+01 4.58288e+01 -9.08676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51581e+04 -1.53799e+04 -1.25877e+05 3.13847e+04 -9.44926e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 4.78455e+01 2.10295e-04 DD step 26052499 load imb.: force 19.9% Step Time Lambda 26052500 521050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02334e+03 1.22329e+04 3.35803e+01 6.15520e+01 -9.09184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48582e+04 -1.54222e+04 -1.25847e+05 3.15063e+04 -9.43411e+04 Temperature Pressure (bar) Constr. rmsd 3.01373e+02 -7.24024e+01 1.99921e-04 DD step 26052999 load imb.: force 18.3% Step Time Lambda 26053000 521060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04915e+03 1.21828e+04 3.13525e+01 4.28908e+01 -9.10137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48473e+04 -1.53137e+04 -1.25868e+05 3.15824e+04 -9.42860e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 5.13251e+01 1.92591e-04 DD step 26053499 load imb.: force 22.6% Step Time Lambda 26053500 521070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98321e+03 1.21651e+04 2.82881e+01 5.12948e+01 -9.08142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51412e+04 -1.52156e+04 -1.25943e+05 3.16912e+04 -9.42519e+04 Temperature Pressure (bar) Constr. rmsd 3.03142e+02 1.31238e+01 1.91704e-04 DD step 26053999 load imb.: force 22.4% Step Time Lambda 26054000 521080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09831e+03 1.19153e+04 3.06606e+01 7.65046e+01 -9.11816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45199e+04 -1.51759e+04 -1.25757e+05 3.16148e+04 -9.41419e+04 Temperature Pressure (bar) Constr. rmsd 3.02411e+02 -7.51339e+01 1.94656e-04 DD step 26054499 load imb.: force 19.6% Step Time Lambda 26054500 521090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83421e+03 1.22995e+04 3.24399e+01 5.92438e+01 -9.14238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45284e+04 -1.52552e+04 -1.25982e+05 3.09713e+04 -9.50108e+04 Temperature Pressure (bar) Constr. rmsd 2.96256e+02 9.08365e+00 1.82313e-04 DD step 26054999 load imb.: force 24.6% Step Time Lambda 26055000 521100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97930e+03 1.22951e+04 1.94736e+01 6.44918e+01 -9.13033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50750e+04 -1.54252e+04 -1.26445e+05 3.11978e+04 -9.52474e+04 Temperature Pressure (bar) Constr. rmsd 2.98422e+02 1.26627e+01 1.94645e-04 DD step 26055499 load imb.: force 16.7% Step Time Lambda 26055500 521110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10298e+03 1.23828e+04 3.13587e+01 7.92967e+01 -9.08773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53151e+04 -1.54436e+04 -1.26040e+05 3.09091e+04 -9.51305e+04 Temperature Pressure (bar) Constr. rmsd 2.95660e+02 4.14665e+01 1.97493e-04 DD step 26055999 load imb.: force 20.9% Step Time Lambda 26056000 521120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02921e+03 1.21231e+04 2.65879e+01 5.65420e+01 -9.07295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44355e+04 -1.52949e+04 -1.25224e+05 3.12767e+04 -9.39478e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 -2.03439e+01 1.97098e-04 DD step 26056499 load imb.: force 21.4% Step Time Lambda 26056500 521130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01079e+03 1.23370e+04 3.25684e+01 5.30705e+01 -9.07880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48366e+04 -1.50992e+04 -1.25290e+05 3.18247e+04 -9.34658e+04 Temperature Pressure (bar) Constr. rmsd 3.04419e+02 5.90084e+00 1.97554e-04 DD step 26056999 load imb.: force 22.4% Step Time Lambda 26057000 521140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13392e+03 1.21484e+04 2.78429e+01 8.84281e+01 -9.07924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44811e+04 -1.52017e+04 -1.25077e+05 3.14014e+04 -9.36752e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 5.14203e+01 1.96014e-04 DD step 26057499 load imb.: force 19.6% Step Time Lambda 26057500 521150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97129e+03 1.24377e+04 1.85866e+01 1.02968e+02 -9.13874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42933e+04 -1.53415e+04 -1.25492e+05 3.12895e+04 -9.42022e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 -1.35012e+02 2.00458e-04 DD step 26057999 load imb.: force 19.6% Step Time Lambda 26058000 521160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92858e+03 1.23046e+04 2.37188e+01 9.86406e+01 -9.16359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44825e+04 -1.53396e+04 -1.26102e+05 3.17206e+04 -9.43819e+04 Temperature Pressure (bar) Constr. rmsd 3.03423e+02 -1.57141e+01 1.96595e-04 DD step 26058499 load imb.: force 21.7% Step Time Lambda 26058500 521170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00794e+03 1.21907e+04 3.47827e+01 7.86108e+01 -9.09705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47433e+04 -1.52832e+04 -1.25685e+05 3.14073e+04 -9.42777e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 -6.09994e+01 1.92912e-04 DD step 26058999 load imb.: force 21.6% Step Time Lambda 26059000 521180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97448e+03 1.21310e+04 4.11748e+01 6.31288e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46837e+04 -1.52171e+04 -1.25774e+05 3.12832e+04 -9.44904e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 4.36988e+01 1.91801e-04 DD step 26059499 load imb.: force 23.4% Step Time Lambda 26059500 521190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93152e+03 1.22523e+04 2.58855e+01 5.78557e+01 -9.09933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47340e+04 -1.54141e+04 -1.25874e+05 3.14150e+04 -9.44587e+04 Temperature Pressure (bar) Constr. rmsd 3.00500e+02 -4.25714e+01 1.93030e-04 DD step 26059999 load imb.: force 21.8% Step Time Lambda 26060000 521200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84275e+03 1.21631e+04 2.67196e+01 7.51831e+01 -9.09523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45188e+04 -1.51145e+04 -1.25478e+05 3.12385e+04 -9.42394e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 -6.96961e+01 1.93804e-04 DD step 26060499 load imb.: force 19.6% Step Time Lambda 26060500 521210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17811e+03 1.24337e+04 2.84241e+01 3.74107e+01 -9.08499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49091e+04 -1.54421e+04 -1.25523e+05 3.10424e+04 -9.44810e+04 Temperature Pressure (bar) Constr. rmsd 2.96935e+02 -1.15160e+01 1.99781e-04 DD step 26060999 load imb.: force 20.6% Step Time Lambda 26061000 521220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23422e+03 1.21843e+04 2.51005e+01 6.08895e+01 -9.09375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47186e+04 -1.53694e+04 -1.25521e+05 3.14778e+04 -9.40432e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 1.80363e+01 1.92088e-04 DD step 26061499 load imb.: force 19.3% Step Time Lambda 26061500 521230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02207e+03 1.25543e+04 2.81470e+01 6.18169e+01 -9.09100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54181e+04 -1.55184e+04 -1.26180e+05 3.14560e+04 -9.47241e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 -4.50059e+01 1.96218e-04 DD step 26061999 load imb.: force 19.8% Step Time Lambda 26062000 521240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06619e+03 1.24071e+04 3.14052e+01 5.38648e+01 -9.11145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50280e+04 -1.54034e+04 -1.25987e+05 3.17047e+04 -9.42825e+04 Temperature Pressure (bar) Constr. rmsd 3.03271e+02 -2.44473e+00 1.97768e-04 DD step 26062499 load imb.: force 19.4% Step Time Lambda 26062500 521250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00015e+03 1.23196e+04 2.65415e+01 7.90901e+01 -9.09359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47417e+04 -1.53642e+04 -1.25616e+05 3.13209e+04 -9.42955e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 2.10224e+01 1.92522e-04 DD step 26062999 load imb.: force 20.2% Step Time Lambda 26063000 521260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02572e+03 1.22938e+04 2.23477e+01 3.95259e+01 -9.09710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49052e+04 -1.54163e+04 -1.25911e+05 3.10997e+04 -9.48114e+04 Temperature Pressure (bar) Constr. rmsd 2.97484e+02 1.01385e+01 1.98064e-04 DD step 26063499 load imb.: force 19.8% Step Time Lambda 26063500 521270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93793e+03 1.23589e+04 2.73137e+01 8.21513e+01 -9.08115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49435e+04 -1.52735e+04 -1.25622e+05 3.16883e+04 -9.39340e+04 Temperature Pressure (bar) Constr. rmsd 3.03114e+02 1.15983e+01 1.97528e-04 DD step 26063999 load imb.: force 19.4% Step Time Lambda 26064000 521280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11923e+03 1.22340e+04 5.85689e+01 5.99722e+01 -9.09899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51220e+04 -1.51962e+04 -1.25836e+05 3.15781e+04 -9.42583e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 5.98594e+01 1.99291e-04 DD step 26064499 load imb.: force 23.3% Step Time Lambda 26064500 521290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17159e+03 1.21977e+04 2.84080e+01 9.00977e+01 -9.11874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46542e+04 -1.52502e+04 -1.25604e+05 3.11667e+04 -9.44373e+04 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 5.41237e+01 2.07060e-04 DD step 26064999 load imb.: force 17.2% Step Time Lambda 26065000 521300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96245e+03 1.22138e+04 2.93705e+01 8.30769e+01 -9.16390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47378e+04 -1.51726e+04 -1.26261e+05 3.12347e+04 -9.50260e+04 Temperature Pressure (bar) Constr. rmsd 2.98775e+02 -1.79961e+01 1.85758e-04 DD step 26065499 load imb.: force 22.4% Step Time Lambda 26065500 521310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18412e+03 1.24351e+04 2.37520e+01 4.99645e+01 -9.07362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52582e+04 -1.52889e+04 -1.25590e+05 3.09784e+04 -9.46120e+04 Temperature Pressure (bar) Constr. rmsd 2.96323e+02 -8.11245e+01 1.94933e-04 DD step 26065999 load imb.: force 23.7% Step Time Lambda 26066000 521320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09385e+03 1.22712e+04 2.19310e+01 5.80926e+01 -9.07746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46050e+04 -1.52257e+04 -1.25160e+05 3.11404e+04 -9.40197e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 1.36218e+01 2.00886e-04 DD step 26066499 load imb.: force 21.5% Step Time Lambda 26066500 521330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09544e+03 1.23672e+04 2.46819e+01 6.04381e+01 -9.01339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54533e+04 -1.52853e+04 -1.25325e+05 3.16291e+04 -9.36957e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 6.58274e+01 2.01695e-04 DD step 26066999 load imb.: force 23.4% Step Time Lambda 26067000 521340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26309e+03 1.23933e+04 3.62079e+01 5.91625e+01 -9.09851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47387e+04 -1.53797e+04 -1.25352e+05 3.14979e+04 -9.38538e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 -2.31759e+01 2.04085e-04 DD step 26067499 load imb.: force 18.1% Step Time Lambda 26067500 521350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16232e+03 1.22070e+04 3.44174e+01 6.27715e+01 -9.14791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49174e+04 -1.53174e+04 -1.26247e+05 3.18111e+04 -9.44362e+04 Temperature Pressure (bar) Constr. rmsd 3.04288e+02 -5.34616e+01 2.10405e-04 DD step 26067999 load imb.: force 21.1% Step Time Lambda 26068000 521360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19409e+03 1.24063e+04 2.40180e+01 7.01786e+01 -9.12442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50003e+04 -1.54558e+04 -1.26006e+05 3.09222e+04 -9.50835e+04 Temperature Pressure (bar) Constr. rmsd 2.95786e+02 -9.42231e+01 1.94296e-04 DD step 26068499 load imb.: force 25.3% Step Time Lambda 26068500 521370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05705e+03 1.23787e+04 2.00136e+01 8.18669e+01 -9.05441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47323e+04 -1.52784e+04 -1.25017e+05 3.10239e+04 -9.39934e+04 Temperature Pressure (bar) Constr. rmsd 2.96758e+02 7.02411e+01 1.97719e-04 DD step 26068999 load imb.: force 27.3% Step Time Lambda 26069000 521380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20006e+03 1.24940e+04 3.03383e+01 8.21143e+01 -9.14497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53195e+04 -1.54729e+04 -1.26436e+05 3.13367e+04 -9.50989e+04 Temperature Pressure (bar) Constr. rmsd 2.99751e+02 1.19137e+02 1.89797e-04 DD step 26069499 load imb.: force 22.3% Step Time Lambda 26069500 521390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96042e+03 1.21980e+04 3.57761e+01 6.66613e+01 -9.11359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46994e+04 -1.53118e+04 -1.25886e+05 3.15265e+04 -9.43597e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 -2.78028e+01 1.92793e-04 DD step 26069999 load imb.: force 20.7% Step Time Lambda 26070000 521400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17614e+03 1.26235e+04 2.45715e+01 3.83694e+01 -9.12750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47160e+04 -1.54198e+04 -1.25548e+05 3.13826e+04 -9.41656e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 7.55217e+00 2.06178e-04 DD step 26070499 load imb.: force 25.1% Step Time Lambda 26070500 521410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04309e+03 1.19246e+04 1.91320e+01 5.68830e+01 -9.11682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40306e+04 -1.51703e+04 -1.25325e+05 3.18787e+04 -9.34467e+04 Temperature Pressure (bar) Constr. rmsd 3.04935e+02 4.38315e+01 2.03050e-04 DD step 26070999 load imb.: force 19.1% Step Time Lambda 26071000 521420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18121e+03 1.24027e+04 1.85323e+01 5.66321e+01 -9.12247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45793e+04 -1.52684e+04 -1.25413e+05 3.17598e+04 -9.36535e+04 Temperature Pressure (bar) Constr. rmsd 3.03798e+02 -2.22800e+01 1.94320e-04 DD step 26071499 load imb.: force 22.2% Step Time Lambda 26071500 521430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90709e+03 1.20491e+04 2.68621e+01 7.30507e+01 -9.11380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43047e+04 -1.51284e+04 -1.25515e+05 3.09857e+04 -9.45293e+04 Temperature Pressure (bar) Constr. rmsd 2.96393e+02 -2.71183e+01 1.87220e-04 DD step 26071999 load imb.: force 19.2% Step Time Lambda 26072000 521440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17916e+03 1.24701e+04 4.28554e+01 4.47781e+01 -9.10654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50772e+04 -1.53456e+04 -1.25751e+05 3.14796e+04 -9.42716e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 -5.50970e+01 1.91025e-04 DD step 26072499 load imb.: force 18.9% Step Time Lambda 26072500 521450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92520e+03 1.22797e+04 4.22635e+01 4.70831e+01 -9.05747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48444e+04 -1.52285e+04 -1.25353e+05 3.12219e+04 -9.41315e+04 Temperature Pressure (bar) Constr. rmsd 2.98652e+02 8.27505e+01 1.95522e-04 DD step 26072999 load imb.: force 20.5% Step Time Lambda 26073000 521460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29850e+03 1.22136e+04 2.70251e+01 6.45775e+01 -9.09817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52251e+04 -1.53691e+04 -1.25972e+05 3.19636e+04 -9.40086e+04 Temperature Pressure (bar) Constr. rmsd 3.05748e+02 -2.15287e+01 2.05038e-04 DD step 26073499 load imb.: force 23.1% Step Time Lambda 26073500 521470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09732e+03 1.22271e+04 1.26687e+01 5.67096e+01 -9.09412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47436e+04 -1.52688e+04 -1.25560e+05 3.12988e+04 -9.42610e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 4.16875e+01 1.97356e-04 DD step 26073999 load imb.: force 18.0% Step Time Lambda 26074000 521480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94043e+03 1.20158e+04 4.34643e+01 6.08502e+01 -9.12753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44619e+04 -1.50928e+04 -1.25769e+05 3.13466e+04 -9.44228e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 7.04924e+01 1.95216e-04 DD step 26074499 load imb.: force 21.4% Step Time Lambda 26074500 521490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11747e+03 1.23284e+04 3.04160e+01 7.20197e+01 -9.07243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53201e+04 -1.52280e+04 -1.25724e+05 3.07830e+04 -9.49411e+04 Temperature Pressure (bar) Constr. rmsd 2.94454e+02 -5.25286e+01 1.85174e-04 DD step 26074999 load imb.: force 19.0% Step Time Lambda 26075000 521500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24481e+03 1.22870e+04 2.87362e+01 5.89747e+01 -9.17513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45160e+04 -1.52920e+04 -1.25940e+05 3.10313e+04 -9.49084e+04 Temperature Pressure (bar) Constr. rmsd 2.96829e+02 3.29022e+01 1.81189e-04 DD step 26075499 load imb.: force 18.2% Step Time Lambda 26075500 521510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99960e+03 1.21185e+04 2.16170e+01 4.97185e+01 -9.07139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50571e+04 -1.52445e+04 -1.25826e+05 3.14736e+04 -9.43526e+04 Temperature Pressure (bar) Constr. rmsd 3.01060e+02 1.49038e+01 2.01188e-04 DD step 26075999 load imb.: force 19.5% Step Time Lambda 26076000 521520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01236e+03 1.23481e+04 2.80245e+01 6.17090e+01 -9.13835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44726e+04 -1.53556e+04 -1.25761e+05 3.18952e+04 -9.38662e+04 Temperature Pressure (bar) Constr. rmsd 3.05093e+02 1.96779e+00 1.92420e-04 DD step 26076499 load imb.: force 18.3% Step Time Lambda 26076500 521530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07388e+03 1.23166e+04 2.94783e+01 4.88816e+01 -9.10189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41906e+04 -1.51566e+04 -1.24897e+05 3.11496e+04 -9.37477e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 4.78607e+01 1.88317e-04 DD step 26076999 load imb.: force 24.9% Step Time Lambda 26077000 521540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14634e+03 1.20511e+04 2.36813e+01 7.02362e+01 -9.04295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51488e+04 -1.51651e+04 -1.25452e+05 3.14360e+04 -9.40161e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 4.51691e+01 1.94545e-04 DD step 26077499 load imb.: force 18.8% Step Time Lambda 26077500 521550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11078e+03 1.20884e+04 3.43323e+01 5.32486e+01 -9.10515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45811e+04 -1.51863e+04 -1.25532e+05 3.15678e+04 -9.39644e+04 Temperature Pressure (bar) Constr. rmsd 3.01961e+02 -1.13894e+01 1.88202e-04 DD step 26077999 load imb.: force 18.6% Step Time Lambda 26078000 521560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05349e+03 1.22726e+04 3.55439e+01 7.74698e+01 -9.10836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49500e+04 -1.53770e+04 -1.25972e+05 3.14551e+04 -9.45165e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 -5.17085e+00 2.06730e-04 DD step 26078499 load imb.: force 23.7% Step Time Lambda 26078500 521570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06233e+03 1.22577e+04 2.52396e+01 7.29598e+01 -9.06212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52336e+04 -1.52363e+04 -1.25673e+05 3.10161e+04 -9.46569e+04 Temperature Pressure (bar) Constr. rmsd 2.96684e+02 4.79331e+01 1.87109e-04 DD step 26078999 load imb.: force 23.1% Step Time Lambda 26079000 521580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18778e+03 1.23105e+04 3.65738e+01 5.60435e+01 -9.11583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48549e+04 -1.53836e+04 -1.25806e+05 3.11034e+04 -9.47025e+04 Temperature Pressure (bar) Constr. rmsd 2.97519e+02 3.44241e+01 1.98836e-04 DD step 26079499 load imb.: force 17.9% Step Time Lambda 26079500 521590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12230e+03 1.24812e+04 3.26450e+01 5.48281e+01 -9.05548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48775e+04 -1.54204e+04 -1.25162e+05 3.15705e+04 -9.35912e+04 Temperature Pressure (bar) Constr. rmsd 3.01988e+02 2.39053e+01 1.99157e-04 DD step 26079999 load imb.: force 22.0% Step Time Lambda 26080000 521600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91247e+03 1.24746e+04 4.48107e+01 5.33622e+01 -9.10164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51778e+04 -1.52387e+04 -1.25948e+05 3.10103e+04 -9.49374e+04 Temperature Pressure (bar) Constr. rmsd 2.96628e+02 4.75340e+01 1.89979e-04 DD step 26080499 load imb.: force 22.9% Step Time Lambda 26080500 521610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01808e+03 1.23653e+04 2.59438e+01 5.54144e+01 -9.09253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.52536e+04 -1.25606e+05 3.16175e+04 -9.39888e+04 Temperature Pressure (bar) Constr. rmsd 3.02437e+02 -2.41012e+01 2.06596e-04 DD step 26080999 load imb.: force 22.7% Step Time Lambda 26081000 521620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08697e+03 1.25644e+04 2.04532e+01 4.36147e+01 -9.12625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52807e+04 -1.54070e+04 -1.26235e+05 3.15772e+04 -9.46575e+04 Temperature Pressure (bar) Constr. rmsd 3.02051e+02 4.82031e+01 2.02377e-04 DD step 26081499 load imb.: force 20.0% Step Time Lambda 26081500 521630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08966e+03 1.22903e+04 2.44178e+01 4.67574e+01 -9.14631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46486e+04 -1.51374e+04 -1.25798e+05 3.15974e+04 -9.42005e+04 Temperature Pressure (bar) Constr. rmsd 3.02245e+02 2.39581e+01 1.95200e-04 DD step 26081999 load imb.: force 19.3% Step Time Lambda 26082000 521640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09595e+03 1.22790e+04 2.86769e+01 4.69346e+01 -9.09595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48457e+04 -1.52575e+04 -1.25612e+05 3.11555e+04 -9.44566e+04 Temperature Pressure (bar) Constr. rmsd 2.98017e+02 -2.11856e+01 1.90578e-04 DD step 26082499 load imb.: force 21.7% Step Time Lambda 26082500 521650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10263e+03 1.23535e+04 3.32044e+01 4.10995e+01 -9.10850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50013e+04 -1.53780e+04 -1.25934e+05 3.15812e+04 -9.43526e+04 Temperature Pressure (bar) Constr. rmsd 3.02090e+02 -1.38712e+02 1.93365e-04 DD step 26082999 load imb.: force 24.9% Step Time Lambda 26083000 521660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16269e+03 1.25475e+04 3.34179e+01 4.94049e+01 -9.14479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53482e+04 -1.53457e+04 -1.26349e+05 3.11541e+04 -9.51948e+04 Temperature Pressure (bar) Constr. rmsd 2.98004e+02 -4.86019e+01 1.99039e-04 DD step 26083499 load imb.: force 22.7% Step Time Lambda 26083500 521670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91652e+03 1.22971e+04 3.79410e+01 6.18819e+01 -9.13193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50660e+04 -1.51488e+04 -1.26221e+05 3.15513e+04 -9.46694e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 -4.57845e+01 1.95365e-04 DD step 26083999 load imb.: force 18.5% Step Time Lambda 26084000 521680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02638e+03 1.21090e+04 3.74527e+01 6.18950e+01 -9.12512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50795e+04 -1.51657e+04 -1.26262e+05 3.12753e+04 -9.49864e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 8.36697e+01 1.94440e-04 DD step 26084499 load imb.: force 23.5% Step Time Lambda 26084500 521690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08737e+03 1.24425e+04 3.42702e+01 7.27596e+01 -9.04510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56634e+04 -1.55230e+04 -1.26001e+05 3.11050e+04 -9.48956e+04 Temperature Pressure (bar) Constr. rmsd 2.97534e+02 1.11004e+01 1.92529e-04 DD step 26084999 load imb.: force 19.7% Step Time Lambda 26085000 521700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22137e+03 1.23165e+04 2.92119e+01 7.27882e+01 -9.12464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51818e+04 -1.52325e+04 -1.26021e+05 3.14031e+04 -9.46177e+04 Temperature Pressure (bar) Constr. rmsd 3.00386e+02 -9.54049e+01 1.99041e-04 DD step 26085499 load imb.: force 19.9% Step Time Lambda 26085500 521710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18543e+03 1.22285e+04 3.47674e+01 5.65536e+01 -9.05470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49885e+04 -1.52864e+04 -1.25317e+05 3.14906e+04 -9.38260e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 2.36657e+01 1.96519e-04 DD step 26085999 load imb.: force 28.3% Step Time Lambda 26086000 521720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19122e+03 1.24851e+04 3.55208e+01 5.39259e+01 -9.13944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49470e+04 -1.53324e+04 -1.25908e+05 3.16561e+04 -9.42519e+04 Temperature Pressure (bar) Constr. rmsd 3.02806e+02 -1.94695e+01 2.09071e-04 DD step 26086499 load imb.: force 21.5% Step Time Lambda 26086500 521730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02527e+03 1.24677e+04 5.80428e+01 7.77110e+01 -9.15317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49794e+04 -1.53089e+04 -1.26191e+05 3.11128e+04 -9.50786e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 5.34715e+01 1.93586e-04 DD step 26086999 load imb.: force 17.9% Step Time Lambda 26087000 521740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85841e+03 1.22934e+04 4.10735e+01 6.34996e+01 -9.08451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52158e+04 -1.52851e+04 -1.26090e+05 3.14006e+04 -9.46890e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 -2.78785e+01 1.94649e-04 DD step 26087499 load imb.: force 27.8% Step Time Lambda 26087500 521750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94909e+03 1.19809e+04 3.92172e+01 9.45750e+01 -9.12025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43570e+04 -1.51258e+04 -1.25622e+05 3.13710e+04 -9.42506e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 -2.32013e+00 1.85664e-04 DD step 26087999 load imb.: force 23.8% Step Time Lambda 26088000 521760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01297e+03 1.21250e+04 2.80137e+01 4.80048e+01 -9.08430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46873e+04 -1.51868e+04 -1.25503e+05 3.18418e+04 -9.36612e+04 Temperature Pressure (bar) Constr. rmsd 3.04582e+02 6.27766e+01 1.92033e-04 DD step 26088499 load imb.: force 20.4% Step Time Lambda 26088500 521770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08514e+03 1.22766e+04 2.75771e+01 7.77824e+01 -9.09761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51233e+04 -1.52986e+04 -1.25931e+05 3.14224e+04 -9.45087e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 8.05881e+01 1.95241e-04 DD step 26088999 load imb.: force 18.4% Step Time Lambda 26089000 521780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87160e+03 1.25271e+04 4.11486e+01 6.33489e+01 -9.12897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51174e+04 -1.52650e+04 -1.26169e+05 3.11107e+04 -9.50583e+04 Temperature Pressure (bar) Constr. rmsd 2.97589e+02 -1.14478e+01 1.94461e-04 DD step 26089499 load imb.: force 27.0% Step Time Lambda 26089500 521790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02303e+03 1.23041e+04 2.50709e+01 6.27374e+01 -9.12320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50361e+04 -1.52786e+04 -1.26132e+05 3.11729e+04 -9.49589e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 -2.49842e+01 1.92254e-04 DD step 26089999 load imb.: force 18.4% Step Time Lambda 26090000 521800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05651e+03 1.22009e+04 3.99338e+01 5.76434e+01 -9.17652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47242e+04 -1.51916e+04 -1.26326e+05 3.16346e+04 -9.46914e+04 Temperature Pressure (bar) Constr. rmsd 3.02600e+02 2.32818e+01 2.00930e-04 DD step 26090499 load imb.: force 24.8% Step Time Lambda 26090500 521810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95426e+03 1.23818e+04 2.54102e+01 7.91323e+01 -9.10789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49054e+04 -1.52802e+04 -1.25824e+05 3.18234e+04 -9.40006e+04 Temperature Pressure (bar) Constr. rmsd 3.04406e+02 -1.38488e+00 2.03197e-04 DD step 26090999 load imb.: force 20.0% Step Time Lambda 26091000 521820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79214e+03 1.22106e+04 3.14564e+01 7.46621e+01 -9.09098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44898e+04 -1.51612e+04 -1.25452e+05 3.16802e+04 -9.37717e+04 Temperature Pressure (bar) Constr. rmsd 3.03037e+02 5.35100e+01 2.00285e-04 DD step 26091499 load imb.: force 27.6% Step Time Lambda 26091500 521830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05690e+03 1.21229e+04 3.85931e+01 5.28528e+01 -9.08956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44131e+04 -1.51981e+04 -1.25236e+05 3.06443e+04 -9.45913e+04 Temperature Pressure (bar) Constr. rmsd 2.93127e+02 -7.07291e+01 1.94226e-04 DD step 26091999 load imb.: force 20.4% Step Time Lambda 26092000 521840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06586e+03 1.21869e+04 3.81195e+01 4.85684e+01 -9.13625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49279e+04 -1.52665e+04 -1.26218e+05 3.11781e+04 -9.50394e+04 Temperature Pressure (bar) Constr. rmsd 2.98234e+02 -9.75644e+01 2.03086e-04 DD step 26092499 load imb.: force 27.6% Step Time Lambda 26092500 521850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97723e+03 1.20158e+04 2.56762e+01 4.04655e+01 -9.14665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45866e+04 -1.51703e+04 -1.26164e+05 3.13060e+04 -9.48583e+04 Temperature Pressure (bar) Constr. rmsd 2.99457e+02 8.14593e+01 2.00556e-04 DD step 26092999 load imb.: force 20.6% Step Time Lambda 26093000 521860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97267e+03 1.24387e+04 4.15286e+01 6.92407e+01 -9.06052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53043e+04 -1.52659e+04 -1.25653e+05 3.15605e+04 -9.40927e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 1.59473e+02 2.00006e-04 DD step 26093499 load imb.: force 21.3% Step Time Lambda 26093500 521870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00056e+03 1.19776e+04 2.82139e+01 7.59694e+01 -9.07646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43909e+04 -1.52237e+04 -1.25297e+05 3.14565e+04 -9.38403e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 -3.45257e+01 2.16436e-04 DD step 26093999 load imb.: force 23.9% Step Time Lambda 26094000 521880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22322e+03 1.21280e+04 4.84737e+01 6.33896e+01 -9.12478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44192e+04 -1.51784e+04 -1.25382e+05 3.11648e+04 -9.42176e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 -2.51536e+01 2.00474e-04 DD step 26094499 load imb.: force 19.8% Step Time Lambda 26094500 521890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27304e+03 1.22059e+04 5.49276e+01 5.10191e+01 -9.09811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49867e+04 -1.53670e+04 -1.25750e+05 3.11330e+04 -9.46168e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 -3.29645e+00 1.96701e-04 DD step 26094999 load imb.: force 19.5% Step Time Lambda 26095000 521900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04958e+03 1.22826e+04 2.74824e+01 7.75207e+01 -9.09345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43909e+04 -1.52151e+04 -1.25103e+05 3.16624e+04 -9.34409e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 -8.27443e+01 1.81096e-04 DD step 26095499 load imb.: force 22.8% Step Time Lambda 26095500 521910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96916e+03 1.24622e+04 3.06266e+01 5.44185e+01 -9.05626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56208e+04 -1.54036e+04 -1.26071e+05 3.16471e+04 -9.44236e+04 Temperature Pressure (bar) Constr. rmsd 3.02720e+02 7.00776e+01 2.07031e-04 DD step 26095999 load imb.: force 30.2% Step Time Lambda 26096000 521920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82396e+03 1.23318e+04 3.10619e+01 4.54197e+01 -9.04748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50797e+04 -1.53026e+04 -1.25625e+05 3.17202e+04 -9.39046e+04 Temperature Pressure (bar) Constr. rmsd 3.03419e+02 -4.51289e+01 2.14356e-04 DD step 26096499 load imb.: force 24.0% Step Time Lambda 26096500 521930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27674e+03 1.22547e+04 3.29675e+01 5.11619e+01 -9.08616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46520e+04 -1.53050e+04 -1.25203e+05 3.13962e+04 -9.38069e+04 Temperature Pressure (bar) Constr. rmsd 3.00320e+02 5.77896e+01 1.93050e-04 DD step 26096999 load imb.: force 26.7% Step Time Lambda 26097000 521940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14263e+03 1.23896e+04 4.29590e+01 4.84488e+01 -9.10832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44810e+04 -1.52102e+04 -1.25151e+05 3.17724e+04 -9.33784e+04 Temperature Pressure (bar) Constr. rmsd 3.03918e+02 -1.58741e+01 2.04547e-04 DD step 26097499 load imb.: force 26.9% Step Time Lambda 26097500 521950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05603e+03 1.23371e+04 3.22968e+01 6.14961e+01 -9.13248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47531e+04 -1.51759e+04 -1.25767e+05 3.14446e+04 -9.43224e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 -3.74605e+01 2.01002e-04 DD step 26097999 load imb.: force 25.6% Step Time Lambda 26098000 521960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31576e+03 1.21976e+04 4.08477e+01 6.71732e+01 -9.11877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48205e+04 -1.52981e+04 -1.25685e+05 3.09490e+04 -9.47359e+04 Temperature Pressure (bar) Constr. rmsd 2.96043e+02 3.59109e+00 1.89062e-04 DD step 26098499 load imb.: force 19.8% Step Time Lambda 26098500 521970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96749e+03 1.23446e+04 2.89984e+01 7.06764e+01 -9.10839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43818e+04 -1.52664e+04 -1.25320e+05 3.14246e+04 -9.38958e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 2.71640e+01 1.78018e-04 DD step 26098999 load imb.: force 24.5% Step Time Lambda 26099000 521980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93432e+03 1.22481e+04 4.43927e+01 4.70022e+01 -9.10444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49042e+04 -1.51393e+04 -1.25814e+05 3.11912e+04 -9.46230e+04 Temperature Pressure (bar) Constr. rmsd 2.98359e+02 -3.21422e+01 1.92932e-04 DD step 26099499 load imb.: force 18.4% Step Time Lambda 26099500 521990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93948e+03 1.22033e+04 3.58771e+01 6.56803e+01 -9.12057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45913e+04 -1.52857e+04 -1.25838e+05 3.09339e+04 -9.49044e+04 Temperature Pressure (bar) Constr. rmsd 2.95898e+02 -4.15245e+00 1.81419e-04 DD step 26099999 load imb.: force 20.3% Step Time Lambda 26100000 522000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98769e+03 1.22318e+04 3.37010e+01 3.93306e+01 -9.10738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50084e+04 -1.52260e+04 -1.26016e+05 3.08490e+04 -9.51667e+04 Temperature Pressure (bar) Constr. rmsd 2.95086e+02 2.60735e+01 1.88633e-04 DD step 26100499 load imb.: force 19.8% Step Time Lambda 26100500 522010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08717e+03 1.23369e+04 3.23371e+01 6.24436e+01 -9.08687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53170e+04 -1.52241e+04 -1.25891e+05 3.16096e+04 -9.42812e+04 Temperature Pressure (bar) Constr. rmsd 3.02361e+02 -1.72618e+01 1.93641e-04 DD step 26100999 load imb.: force 21.1% Step Time Lambda 26101000 522020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01258e+03 1.23941e+04 2.39684e+01 5.15144e+01 -9.18286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50212e+04 -1.53394e+04 -1.26707e+05 3.18962e+04 -9.48108e+04 Temperature Pressure (bar) Constr. rmsd 3.05103e+02 3.61252e+00 1.88303e-04 DD step 26101499 load imb.: force 18.9% Step Time Lambda 26101500 522030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94238e+03 1.21915e+04 3.52465e+01 6.04198e+01 -9.12232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45957e+04 -1.51509e+04 -1.25740e+05 3.15117e+04 -9.42285e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 8.55229e+01 1.93489e-04 DD step 26101999 load imb.: force 24.2% Step Time Lambda 26102000 522040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21354e+03 1.21328e+04 3.79369e+01 7.22132e+01 -9.07282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45294e+04 -1.53404e+04 -1.25141e+05 3.12398e+04 -9.39017e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 -3.79789e+01 1.88184e-04 DD step 26102499 load imb.: force 24.5% Step Time Lambda 26102500 522050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02290e+03 1.24300e+04 3.30853e+01 6.14751e+01 -9.12653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52503e+04 -1.53475e+04 -1.26316e+05 3.15949e+04 -9.47208e+04 Temperature Pressure (bar) Constr. rmsd 3.02220e+02 5.96462e+01 1.92543e-04 DD step 26102999 load imb.: force 21.9% Step Time Lambda 26103000 522060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89347e+03 1.25670e+04 2.37345e+01 5.87325e+01 -9.09186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52120e+04 -1.53377e+04 -1.25925e+05 3.18982e+04 -9.40271e+04 Temperature Pressure (bar) Constr. rmsd 3.05122e+02 6.34639e+00 2.01289e-04 DD step 26103499 load imb.: force 17.6% Step Time Lambda 26103500 522070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03032e+03 1.21484e+04 1.98541e+01 9.03644e+01 -9.12463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43468e+04 -1.51436e+04 -1.25448e+05 3.17758e+04 -9.36720e+04 Temperature Pressure (bar) Constr. rmsd 3.03951e+02 8.82465e+01 1.96439e-04 DD step 26103999 load imb.: force 20.7% Step Time Lambda 26104000 522080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95124e+03 1.22793e+04 1.93765e+01 8.58371e+01 -9.09636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47527e+04 -1.52263e+04 -1.25607e+05 3.12401e+04 -9.43667e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 2.05345e+01 2.00081e-04 DD step 26104499 load imb.: force 19.1% Step Time Lambda 26104500 522090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97896e+03 1.22478e+04 2.51047e+01 7.07606e+01 -9.13822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49910e+04 -1.52723e+04 -1.26323e+05 3.12611e+04 -9.50618e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 -8.26940e+00 1.89481e-04 DD step 26104999 load imb.: force 25.4% Step Time Lambda 26105000 522100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19411e+03 1.24095e+04 2.79089e+01 7.09233e+01 -9.13795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50883e+04 -1.54645e+04 -1.26230e+05 3.17018e+04 -9.45281e+04 Temperature Pressure (bar) Constr. rmsd 3.03243e+02 1.08219e+02 1.86815e-04 DD step 26105499 load imb.: force 23.7% Step Time Lambda 26105500 522110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05193e+03 1.21224e+04 2.35539e+01 6.02858e+01 -9.15281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43424e+04 -1.51695e+04 -1.25782e+05 3.14217e+04 -9.43601e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 -3.56681e+01 1.95524e-04 DD step 26105999 load imb.: force 18.0% Step Time Lambda 26106000 522120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17470e+03 1.21960e+04 1.99130e+01 5.90514e+01 -9.10840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45993e+04 -1.53335e+04 -1.25567e+05 3.10756e+04 -9.44916e+04 Temperature Pressure (bar) Constr. rmsd 2.97253e+02 -1.16798e+01 1.92055e-04 DD step 26106499 load imb.: force 18.4% Step Time Lambda 26106500 522130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08831e+03 1.22506e+04 3.03582e+01 7.19651e+01 -9.15150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45832e+04 -1.52642e+04 -1.25921e+05 3.13181e+04 -9.46030e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 6.16742e+00 1.97148e-04 DD step 26106999 load imb.: force 25.1% Step Time Lambda 26107000 522140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13030e+03 1.22435e+04 2.29251e+01 5.99627e+01 -9.14453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51534e+04 -1.53205e+04 -1.26463e+05 3.13358e+04 -9.51269e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 2.19742e+01 1.94868e-04 DD step 26107499 load imb.: force 20.9% Step Time Lambda 26107500 522150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32372e+03 1.22070e+04 2.73647e+01 7.90410e+01 -9.13682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50520e+04 -1.54821e+04 -1.26265e+05 3.15727e+04 -9.46925e+04 Temperature Pressure (bar) Constr. rmsd 3.02008e+02 5.67656e+01 1.99338e-04 DD step 26107999 load imb.: force 18.4% Step Time Lambda 26108000 522160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92680e+03 1.25150e+04 3.24509e+01 8.74266e+01 -9.09485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58422e+04 -1.55415e+04 -1.26771e+05 3.12044e+04 -9.55662e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 6.30033e+01 1.88335e-04 DD step 26108499 load imb.: force 24.8% Step Time Lambda 26108500 522170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93386e+03 1.24880e+04 2.92433e+01 8.34345e+01 -9.07506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53274e+04 -1.53404e+04 -1.25884e+05 3.14812e+04 -9.44026e+04 Temperature Pressure (bar) Constr. rmsd 3.01133e+02 -7.60641e+00 1.98727e-04 DD step 26108999 load imb.: force 23.3% Step Time Lambda 26109000 522180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02296e+03 1.23609e+04 2.89767e+01 6.82049e+01 -9.07659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53881e+04 -1.53158e+04 -1.25989e+05 3.14102e+04 -9.45784e+04 Temperature Pressure (bar) Constr. rmsd 3.00454e+02 5.81937e+01 1.95154e-04 DD step 26109499 load imb.: force 23.1% Step Time Lambda 26109500 522190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14844e+03 1.23049e+04 4.30875e+01 6.19804e+01 -9.09515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49169e+04 -1.52665e+04 -1.25577e+05 3.16064e+04 -9.39701e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 8.10846e-01 1.97145e-04 DD step 26109999 load imb.: force 28.3% Step Time Lambda 26110000 522200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93456e+03 1.22542e+04 3.64436e+01 7.10408e+01 -9.12717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50367e+04 -1.52680e+04 -1.26280e+05 3.13377e+04 -9.49425e+04 Temperature Pressure (bar) Constr. rmsd 2.99761e+02 -2.62669e+01 1.99032e-04 DD step 26110499 load imb.: force 25.7% Step Time Lambda 26110500 522210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04070e+03 1.23295e+04 2.17790e+01 6.25634e+01 -9.12364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50210e+04 -1.54217e+04 -1.26225e+05 3.10534e+04 -9.51712e+04 Temperature Pressure (bar) Constr. rmsd 2.97041e+02 -2.01957e+01 1.95695e-04 DD step 26110999 load imb.: force 23.9% Step Time Lambda 26111000 522220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89608e+03 1.22800e+04 3.46681e+01 6.97713e+01 -9.09849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50419e+04 -1.54003e+04 -1.26147e+05 3.13830e+04 -9.47636e+04 Temperature Pressure (bar) Constr. rmsd 3.00194e+02 -9.09443e+00 1.95647e-04 DD step 26111499 load imb.: force 21.6% Step Time Lambda 26111500 522230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08283e+03 1.20898e+04 2.87802e+01 6.83027e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44485e+04 -1.52620e+04 -1.25570e+05 3.14114e+04 -9.41582e+04 Temperature Pressure (bar) Constr. rmsd 3.00466e+02 -2.56118e+01 1.93921e-04 DD step 26111999 load imb.: force 22.0% Step Time Lambda 26112000 522240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85069e+03 1.24725e+04 1.63585e+01 6.08265e+01 -9.04811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48231e+04 -1.52760e+04 -1.25180e+05 3.13646e+04 -9.38152e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 -1.36554e+01 2.03479e-04 DD step 26112499 load imb.: force 20.9% Step Time Lambda 26112500 522250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15458e+03 1.23880e+04 3.64621e+01 5.31723e+01 -9.14122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49874e+04 -1.53865e+04 -1.26154e+05 3.15444e+04 -9.46095e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 -4.11263e+00 2.01386e-04 DD step 26112999 load imb.: force 23.2% Step Time Lambda 26113000 522260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04767e+03 1.20112e+04 5.20339e+01 5.49726e+01 -9.06879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40791e+04 -1.51821e+04 -1.24783e+05 3.12239e+04 -9.35593e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 1.09663e+01 1.96363e-04 DD step 26113499 load imb.: force 20.9% Step Time Lambda 26113500 522270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98171e+03 1.20095e+04 3.37638e+01 5.75102e+01 -9.07462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43600e+04 -1.51769e+04 -1.25201e+05 3.16596e+04 -9.35410e+04 Temperature Pressure (bar) Constr. rmsd 3.02840e+02 -4.24672e+01 2.02341e-04 DD step 26113999 load imb.: force 26.2% Step Time Lambda 26114000 522280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12608e+03 1.24800e+04 3.29367e+01 5.28232e+01 -9.08378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50837e+04 -1.53984e+04 -1.25628e+05 3.14833e+04 -9.41448e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 -2.07547e+01 1.99925e-04 DD step 26114499 load imb.: force 27.1% Step Time Lambda 26114500 522290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99706e+03 1.21461e+04 3.59317e+01 6.44787e+01 -9.07524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43516e+04 -1.51542e+04 -1.25015e+05 3.19549e+04 -9.30597e+04 Temperature Pressure (bar) Constr. rmsd 3.05664e+02 5.63930e+01 1.93294e-04 DD step 26114999 load imb.: force 21.6% Step Time Lambda 26115000 522300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98275e+03 1.21984e+04 2.50880e+01 5.52211e+01 -9.02733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44365e+04 -1.52085e+04 -1.24657e+05 3.12801e+04 -9.33767e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 2.89257e+01 1.95181e-04 DD step 26115499 load imb.: force 20.2% Step Time Lambda 26115500 522310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03162e+03 1.23115e+04 2.79251e+01 5.78311e+01 -9.12530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46584e+04 -1.52923e+04 -1.25775e+05 3.11578e+04 -9.46171e+04 Temperature Pressure (bar) Constr. rmsd 2.98040e+02 -1.64283e+01 1.95277e-04 DD step 26115999 load imb.: force 21.3% Step Time Lambda 26116000 522320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98849e+03 1.21864e+04 2.25641e+01 8.13662e+01 -9.02704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44938e+04 -1.52161e+04 -1.24702e+05 3.14480e+04 -9.32536e+04 Temperature Pressure (bar) Constr. rmsd 3.00815e+02 -5.18003e+01 1.94819e-04 DD step 26116499 load imb.: force 27.7% Step Time Lambda 26116500 522330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14102e+03 1.22228e+04 2.80222e+01 7.81148e+01 -9.11597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46382e+04 -1.52194e+04 -1.25547e+05 3.17681e+04 -9.37793e+04 Temperature Pressure (bar) Constr. rmsd 3.03877e+02 -3.95728e+00 1.98915e-04 DD step 26116999 load imb.: force 19.1% Step Time Lambda 26117000 522340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18272e+03 1.21789e+04 2.55173e+01 6.33323e+01 -9.14802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39825e+04 -1.51387e+04 -1.25151e+05 3.18496e+04 -9.33012e+04 Temperature Pressure (bar) Constr. rmsd 3.04657e+02 -1.88041e+01 1.93474e-04 DD step 26117499 load imb.: force 21.9% Step Time Lambda 26117500 522350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13300e+03 1.22004e+04 1.76084e+01 6.98408e+01 -9.13119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46673e+04 -1.51634e+04 -1.25722e+05 3.13971e+04 -9.43247e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 -1.07437e+01 1.87156e-04 DD step 26117999 load imb.: force 20.2% Step Time Lambda 26118000 522360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82916e+03 1.22615e+04 2.48642e+01 6.34901e+01 -9.05778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48543e+04 -1.52070e+04 -1.25460e+05 3.17513e+04 -9.37088e+04 Temperature Pressure (bar) Constr. rmsd 3.03717e+02 -7.01327e+00 1.94897e-04 DD step 26118499 load imb.: force 21.9% Step Time Lambda 26118500 522370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15790e+03 1.23503e+04 3.81925e+01 5.92238e+01 -9.16923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51394e+04 -1.53516e+04 -1.26578e+05 3.17496e+04 -9.48281e+04 Temperature Pressure (bar) Constr. rmsd 3.03700e+02 -1.88792e+01 1.95542e-04 DD step 26118999 load imb.: force 17.0% Step Time Lambda 26119000 522380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08992e+03 1.25493e+04 2.52663e+01 4.82736e+01 -9.10634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50142e+04 -1.52700e+04 -1.25635e+05 3.14870e+04 -9.41480e+04 Temperature Pressure (bar) Constr. rmsd 3.01188e+02 -1.03541e+02 1.93584e-04 DD step 26119499 load imb.: force 25.4% Step Time Lambda 26119500 522390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91590e+03 1.22621e+04 2.38893e+01 6.10751e+01 -9.05197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49040e+04 -1.52000e+04 -1.25361e+05 3.13220e+04 -9.40388e+04 Temperature Pressure (bar) Constr. rmsd 2.99611e+02 -6.33223e-01 1.99967e-04 DD step 26119999 load imb.: force 21.7% Step Time Lambda 26120000 522400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95770e+03 1.22806e+04 1.85728e+01 5.30174e+01 -9.08245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47824e+04 -1.50618e+04 -1.25359e+05 3.15568e+04 -9.38021e+04 Temperature Pressure (bar) Constr. rmsd 3.01856e+02 1.45200e+02 1.95683e-04 DD step 26120499 load imb.: force 23.9% Step Time Lambda 26120500 522410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04701e+03 1.20461e+04 3.01813e+01 4.66125e+01 -9.11235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.52001e+04 -1.26008e+05 3.13802e+04 -9.46280e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 3.20933e+01 1.86530e-04 DD step 26120999 load imb.: force 25.8% Step Time Lambda 26121000 522420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07183e+03 1.19649e+04 2.20326e+01 7.91323e+01 -9.10050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40503e+04 -1.52575e+04 -1.25175e+05 3.11282e+04 -9.40467e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 4.39231e+01 2.12633e-04 DD step 26121499 load imb.: force 22.4% Step Time Lambda 26121500 522430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02649e+03 1.21125e+04 1.88364e+01 6.38165e+01 -9.12367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41365e+04 -1.52607e+04 -1.25412e+05 3.14425e+04 -9.39697e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 -1.25912e+01 2.03315e-04 DD step 26121999 load imb.: force 21.7% Step Time Lambda 26122000 522440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17056e+03 1.22677e+04 2.00605e+01 5.79222e+01 -9.11703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43294e+04 -1.52334e+04 -1.25217e+05 3.12819e+04 -9.39350e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 -3.70208e+01 1.97173e-04 DD step 26122499 load imb.: force 27.3% Step Time Lambda 26122500 522450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94498e+03 1.22170e+04 2.47038e+01 8.72761e+01 -9.09718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47724e+04 -1.51090e+04 -1.25579e+05 3.15688e+04 -9.40105e+04 Temperature Pressure (bar) Constr. rmsd 3.01971e+02 -2.40658e+01 1.90079e-04 DD step 26122999 load imb.: force 20.7% Step Time Lambda 26123000 522460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94910e+03 1.22118e+04 2.74503e+01 6.83708e+01 -9.11216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48804e+04 -1.53564e+04 -1.26102e+05 3.12515e+04 -9.48502e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 -8.51603e+00 1.92501e-04 DD step 26123499 load imb.: force 25.9% Step Time Lambda 26123500 522470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92515e+03 1.23042e+04 2.45009e+01 4.90732e+01 -9.11707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48369e+04 -1.53322e+04 -1.26037e+05 3.12087e+04 -9.48281e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 -1.34515e+01 1.85287e-04 DD step 26123999 load imb.: force 22.2% Step Time Lambda 26124000 522480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13610e+03 1.23572e+04 2.27707e+01 6.36551e+01 -9.07679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52279e+04 -1.54996e+04 -1.25916e+05 3.11044e+04 -9.48113e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 7.48335e+01 1.91902e-04 DD step 26124499 load imb.: force 22.9% Step Time Lambda 26124500 522490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02906e+03 1.21090e+04 2.57750e+01 6.30010e+01 -9.09605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47609e+04 -1.52064e+04 -1.25701e+05 3.13958e+04 -9.43051e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 5.20392e+01 1.98531e-04 DD step 26124999 load imb.: force 18.0% Step Time Lambda 26125000 522500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88989e+03 1.25107e+04 2.13080e+01 7.93438e+01 -9.09057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50795e+04 -1.53032e+04 -1.25787e+05 3.18020e+04 -9.39851e+04 Temperature Pressure (bar) Constr. rmsd 3.04201e+02 -8.53515e+01 2.00451e-04 DD step 26125499 load imb.: force 23.1% Step Time Lambda 26125500 522510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19220e+03 1.22907e+04 1.68580e+01 6.36109e+01 -9.12992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46319e+04 -1.53171e+04 -1.25685e+05 3.13065e+04 -9.43784e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 -5.36311e+01 1.99720e-04 DD step 26125999 load imb.: force 26.6% Step Time Lambda 26126000 522520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94512e+03 1.21051e+04 3.64201e+01 6.37695e+01 -9.07969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49694e+04 -1.52290e+04 -1.25845e+05 3.05721e+04 -9.52727e+04 Temperature Pressure (bar) Constr. rmsd 2.92437e+02 -2.05399e+00 1.89708e-04 DD step 26126499 load imb.: force 19.4% Step Time Lambda 26126500 522530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14002e+03 1.22469e+04 2.62951e+01 6.25864e+01 -9.12841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51498e+04 -1.53441e+04 -1.26302e+05 3.14959e+04 -9.48063e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 6.05622e+01 2.00625e-04 DD step 26126999 load imb.: force 21.9% Step Time Lambda 26127000 522540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02596e+03 1.23053e+04 2.64496e+01 7.77690e+01 -9.07526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47733e+04 -1.52821e+04 -1.25373e+05 3.14168e+04 -9.39558e+04 Temperature Pressure (bar) Constr. rmsd 3.00517e+02 -2.33864e+01 1.89284e-04 DD step 26127499 load imb.: force 26.7% Step Time Lambda 26127500 522550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15252e+03 1.22609e+04 3.49419e+01 4.91985e+01 -9.11270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46517e+04 -1.51450e+04 -1.25426e+05 3.14626e+04 -9.39635e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 -9.75320e+00 1.82691e-04 DD step 26127999 load imb.: force 25.2% Step Time Lambda 26128000 522560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10585e+03 1.24104e+04 2.10541e+01 5.76321e+01 -9.10462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51936e+04 -1.53485e+04 -1.25993e+05 3.16824e+04 -9.43110e+04 Temperature Pressure (bar) Constr. rmsd 3.03057e+02 -6.35722e+01 2.04126e-04 DD step 26128499 load imb.: force 20.0% Step Time Lambda 26128500 522570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03923e+03 1.23310e+04 3.35745e+01 5.80513e+01 -9.11812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47289e+04 -1.52895e+04 -1.25738e+05 3.16566e+04 -9.40811e+04 Temperature Pressure (bar) Constr. rmsd 3.02811e+02 7.03457e+01 1.95896e-04 DD step 26128999 load imb.: force 22.8% Step Time Lambda 26129000 522580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05990e+03 1.20170e+04 2.03308e+01 7.09437e+01 -9.15495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42378e+04 -1.51140e+04 -1.25733e+05 3.13024e+04 -9.44306e+04 Temperature Pressure (bar) Constr. rmsd 2.99423e+02 7.87013e+00 1.93336e-04 DD step 26129499 load imb.: force 21.7% Step Time Lambda 26129500 522590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08772e+03 1.24597e+04 2.48196e+01 6.09808e+01 -9.10921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47184e+04 -1.54249e+04 -1.25602e+05 3.11821e+04 -9.44201e+04 Temperature Pressure (bar) Constr. rmsd 2.98272e+02 3.82864e+01 1.88665e-04 DD step 26129999 load imb.: force 20.4% Step Time Lambda 26130000 522600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89715e+03 1.19919e+04 3.13024e+01 5.93819e+01 -9.08469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42025e+04 -1.51253e+04 -1.25195e+05 3.09187e+04 -9.42762e+04 Temperature Pressure (bar) Constr. rmsd 2.95753e+02 7.73004e+00 2.02803e-04 DD step 26130499 load imb.: force 26.5% Step Time Lambda 26130500 522610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10421e+03 1.23142e+04 2.32386e+01 5.92160e+01 -9.12721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47464e+04 -1.52238e+04 -1.25741e+05 3.14078e+04 -9.43336e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -5.57611e+01 2.04260e-04 DD step 26130999 load imb.: force 25.4% Step Time Lambda 26131000 522620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04070e+03 1.23466e+04 3.49439e+01 5.97453e+01 -9.08099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51412e+04 -1.51053e+04 -1.25574e+05 3.17086e+04 -9.38658e+04 Temperature Pressure (bar) Constr. rmsd 3.03308e+02 3.27249e+01 2.00452e-04 DD step 26131499 load imb.: force 18.1% Step Time Lambda 26131500 522630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04962e+03 1.23024e+04 1.60586e+01 5.02025e+01 -9.05825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46912e+04 -1.51860e+04 -1.25041e+05 3.09641e+04 -9.40774e+04 Temperature Pressure (bar) Constr. rmsd 2.96186e+02 1.60949e+01 1.94365e-04 DD step 26131999 load imb.: force 22.7% Step Time Lambda 26132000 522640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82911e+03 1.25034e+04 1.62820e+01 6.53836e+01 -9.09113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43009e+04 -1.52629e+04 -1.25061e+05 3.13450e+04 -9.37159e+04 Temperature Pressure (bar) Constr. rmsd 2.99830e+02 -7.47225e+01 1.91628e-04 DD step 26132499 load imb.: force 19.9% Step Time Lambda 26132500 522650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11915e+03 1.22944e+04 3.46697e+01 5.16498e+01 -9.10060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49348e+04 -1.52615e+04 -1.25702e+05 3.13524e+04 -9.43501e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 1.08328e+02 1.98301e-04 DD step 26132999 load imb.: force 17.8% Step Time Lambda 26133000 522660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86098e+03 1.21219e+04 3.64470e+01 6.70087e+01 -9.10026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41320e+04 -1.50210e+04 -1.25069e+05 3.13012e+04 -9.37680e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 -2.37283e+01 1.98331e-04 DD step 26133499 load imb.: force 21.1% Step Time Lambda 26133500 522670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02553e+03 1.21657e+04 2.42645e+01 5.23459e+01 -9.12746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44133e+04 -1.51708e+04 -1.25591e+05 3.13113e+04 -9.42796e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 9.84361e-01 1.86727e-04 DD step 26133999 load imb.: force 22.1% Step Time Lambda 26134000 522680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97349e+03 1.24038e+04 2.87132e+01 7.08873e+01 -9.10135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53635e+04 -1.53031e+04 -1.26203e+05 3.15282e+04 -9.46749e+04 Temperature Pressure (bar) Constr. rmsd 3.01583e+02 8.06095e+01 2.02235e-04 DD step 26134499 load imb.: force 27.0% Step Time Lambda 26134500 522690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76918e+03 1.24044e+04 3.84085e+01 7.46058e+01 -9.10487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50418e+04 -1.53100e+04 -1.26114e+05 3.15810e+04 -9.45328e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 4.03581e+01 2.07652e-04 DD step 26134999 load imb.: force 23.3% Step Time Lambda 26135000 522700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10167e+03 1.25575e+04 2.86212e+01 6.46021e+01 -9.09671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53227e+04 -1.53250e+04 -1.25862e+05 3.14863e+04 -9.43761e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 2.90697e+01 1.98096e-04 DD step 26135499 load imb.: force 23.8% Step Time Lambda 26135500 522710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06807e+03 1.21846e+04 2.88189e+01 6.86153e+01 -9.13315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44236e+04 -1.53755e+04 -1.25780e+05 3.10054e+04 -9.47750e+04 Temperature Pressure (bar) Constr. rmsd 2.96582e+02 1.40970e+01 1.95678e-04 DD step 26135999 load imb.: force 20.5% Step Time Lambda 26136000 522720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92660e+03 1.22309e+04 3.56437e+01 5.65903e+01 -9.14087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45471e+04 -1.52101e+04 -1.25916e+05 3.12492e+04 -9.46670e+04 Temperature Pressure (bar) Constr. rmsd 2.98914e+02 -3.88439e+01 1.93596e-04 DD step 26136499 load imb.: force 28.3% Step Time Lambda 26136500 522730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87779e+03 1.21463e+04 4.32649e+01 8.78481e+01 -9.05311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41332e+04 -1.50473e+04 -1.24556e+05 3.09052e+04 -9.36512e+04 Temperature Pressure (bar) Constr. rmsd 2.95623e+02 7.89534e+00 1.89351e-04 DD step 26136999 load imb.: force 20.5% Step Time Lambda 26137000 522740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10368e+03 1.23269e+04 2.80175e+01 6.81600e+01 -9.09409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50436e+04 -1.53395e+04 -1.25797e+05 3.13269e+04 -9.44703e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 -7.91015e+00 2.02924e-04 DD step 26137499 load imb.: force 20.3% Step Time Lambda 26137500 522750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97582e+03 1.22393e+04 3.55711e+01 5.01032e+01 -9.12840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51110e+04 -1.52448e+04 -1.26339e+05 3.16045e+04 -9.47345e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 2.75871e+01 1.96917e-04 DD step 26137999 load imb.: force 17.5% Step Time Lambda 26138000 522760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22160e+03 1.23701e+04 2.48500e+01 4.61036e+01 -9.14200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50875e+04 -1.54345e+04 -1.26279e+05 3.10808e+04 -9.51984e+04 Temperature Pressure (bar) Constr. rmsd 2.97303e+02 8.66766e+01 2.04456e-04 DD step 26138499 load imb.: force 28.7% Step Time Lambda 26138500 522770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07538e+03 1.22608e+04 2.04468e+01 5.21702e+01 -9.11751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45581e+04 -1.52818e+04 -1.25606e+05 3.10289e+04 -9.45773e+04 Temperature Pressure (bar) Constr. rmsd 2.96806e+02 -3.90976e+01 1.86516e-04 DD step 26138999 load imb.: force 22.2% Step Time Lambda 26139000 522780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29158e+03 1.21943e+04 3.80205e+01 4.04559e+01 -9.10300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44728e+04 -1.52891e+04 -1.25227e+05 3.09096e+04 -9.43178e+04 Temperature Pressure (bar) Constr. rmsd 2.95665e+02 -2.89673e+01 1.87440e-04 DD step 26139499 load imb.: force 26.9% Step Time Lambda 26139500 522790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92471e+03 1.21083e+04 2.20483e+01 3.60228e+01 -9.18013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38423e+04 -1.50139e+04 -1.25566e+05 3.13487e+04 -9.42178e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 3.80401e+00 2.00224e-04 DD step 26139999 load imb.: force 22.9% Step Time Lambda 26140000 522800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08995e+03 1.22544e+04 1.52792e+01 6.59717e+01 -9.11201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51089e+04 -1.53346e+04 -1.26138e+05 3.17423e+04 -9.43956e+04 Temperature Pressure (bar) Constr. rmsd 3.03630e+02 -1.13804e+01 1.94029e-04 DD step 26140499 load imb.: force 20.6% Step Time Lambda 26140500 522810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11182e+03 1.20875e+04 2.52959e+01 7.85517e+01 -9.08987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43087e+04 -1.52972e+04 -1.25202e+05 3.14163e+04 -9.37852e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -1.69034e+01 1.95680e-04 DD step 26140999 load imb.: force 24.3% Step Time Lambda 26141000 522820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16247e+03 1.22577e+04 2.25840e+01 6.86204e+01 -9.13796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47999e+04 -1.51683e+04 -1.25836e+05 3.15443e+04 -9.42921e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 7.31623e+01 1.97550e-04 DD step 26141499 load imb.: force 22.8% Step Time Lambda 26141500 522830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17355e+03 1.21640e+04 3.27027e+01 5.51542e+01 -9.16024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43949e+04 -1.52499e+04 -1.25822e+05 3.15074e+04 -9.43144e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 -2.43483e+01 2.08139e-04 DD step 26141999 load imb.: force 21.5% Step Time Lambda 26142000 522840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01223e+03 1.23537e+04 2.31806e+01 6.92592e+01 -9.13270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46896e+04 -1.52775e+04 -1.25836e+05 3.13688e+04 -9.44670e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 5.24314e+01 2.14989e-04 DD step 26142499 load imb.: force 20.8% Step Time Lambda 26142500 522850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97392e+03 1.21246e+04 2.35281e+01 7.07887e+01 -9.08189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51691e+04 -1.51430e+04 -1.25938e+05 3.13091e+04 -9.46290e+04 Temperature Pressure (bar) Constr. rmsd 2.99487e+02 1.63058e+01 1.96349e-04 DD step 26142999 load imb.: force 21.0% Step Time Lambda 26143000 522860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02940e+03 1.22724e+04 4.10106e+01 4.14025e+01 -9.09196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46394e+04 -1.52453e+04 -1.25420e+05 3.14582e+04 -9.39619e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 3.69449e+01 2.01148e-04 DD step 26143499 load imb.: force 20.1% Step Time Lambda 26143500 522870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10204e+03 1.22372e+04 3.23970e+01 6.07158e+01 -9.11391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46634e+04 -1.52601e+04 -1.25630e+05 3.14876e+04 -9.41426e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 1.04421e+02 2.02174e-04 DD step 26143999 load imb.: force 25.0% Step Time Lambda 26144000 522880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01028e+03 1.21864e+04 3.08062e+01 7.27093e+01 -9.08930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41606e+04 -1.51923e+04 -1.24946e+05 3.13865e+04 -9.35592e+04 Temperature Pressure (bar) Constr. rmsd 3.00227e+02 -4.40767e+01 1.94592e-04 DD step 26144499 load imb.: force 19.2% Step Time Lambda 26144500 522890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11516e+03 1.22393e+04 3.95226e+01 5.75176e+01 -9.07959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48549e+04 -1.53077e+04 -1.25507e+05 3.13283e+04 -9.41788e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 -6.27903e+01 1.83720e-04 DD step 26144999 load imb.: force 19.9% Step Time Lambda 26145000 522900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92657e+03 1.23697e+04 2.33241e+01 5.79397e+01 -9.12153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49259e+04 -1.53046e+04 -1.26068e+05 3.16009e+04 -9.44674e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 8.31845e+00 1.90708e-04 DD step 26145499 load imb.: force 21.3% Step Time Lambda 26145500 522910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11528e+03 1.23476e+04 2.95255e+01 8.82307e+01 -9.11955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45631e+04 -1.51866e+04 -1.25365e+05 3.13823e+04 -9.39822e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 -9.30641e+01 1.90535e-04 DD step 26145999 load imb.: force 29.1% Step Time Lambda 26146000 522920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95556e+03 1.24048e+04 2.00346e+01 6.25882e+01 -9.05465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44477e+04 -1.52638e+04 -1.24815e+05 3.12604e+04 -9.35545e+04 Temperature Pressure (bar) Constr. rmsd 2.99021e+02 -1.70938e+01 1.86700e-04 DD step 26146499 load imb.: force 22.1% Step Time Lambda 26146500 522930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13651e+03 1.22356e+04 2.45063e+01 5.12875e+01 -9.09148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48274e+04 -1.52424e+04 -1.25537e+05 3.09948e+04 -9.45419e+04 Temperature Pressure (bar) Constr. rmsd 2.96480e+02 7.14102e+01 1.92942e-04 DD step 26146999 load imb.: force 25.9% Step Time Lambda 26147000 522940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11038e+03 1.24041e+04 3.37808e+01 5.26767e+01 -9.09747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48411e+04 -1.53890e+04 -1.25604e+05 3.13603e+04 -9.42435e+04 Temperature Pressure (bar) Constr. rmsd 2.99977e+02 -1.07738e+02 1.89823e-04 DD step 26147499 load imb.: force 22.3% Step Time Lambda 26147500 522950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94337e+03 1.23107e+04 2.78808e+01 6.38739e+01 -9.06600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45691e+04 -1.52840e+04 -1.25167e+05 3.12378e+04 -9.39293e+04 Temperature Pressure (bar) Constr. rmsd 2.98805e+02 5.35423e+01 1.95857e-04 DD step 26147999 load imb.: force 18.6% Step Time Lambda 26148000 522960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15928e+03 1.20378e+04 1.89825e+01 5.54107e+01 -9.07752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45423e+04 -1.51851e+04 -1.25231e+05 3.18428e+04 -9.33884e+04 Temperature Pressure (bar) Constr. rmsd 3.04591e+02 -6.58337e+00 2.04220e-04 DD step 26148499 load imb.: force 21.7% Step Time Lambda 26148500 522970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91483e+03 1.22665e+04 4.13950e+01 8.09993e+01 -9.01259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49760e+04 -1.52144e+04 -1.25013e+05 3.12332e+04 -9.37794e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 3.77368e+01 1.90144e-04 DD step 26148999 load imb.: force 20.6% Step Time Lambda 26149000 522980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06525e+03 1.22294e+04 3.00647e+01 6.71808e+01 -9.09908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47197e+04 -1.51977e+04 -1.25516e+05 3.17627e+04 -9.37536e+04 Temperature Pressure (bar) Constr. rmsd 3.03826e+02 -3.87543e+01 1.95543e-04 Writing checkpoint, step 26149235 at Fri Nov 28 06:02:35 2014 DD step 26149499 load imb.: force 19.4% Step Time Lambda 26149500 522990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06679e+03 1.24857e+04 2.62758e+01 5.29138e+01 -9.12495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53806e+04 -1.53800e+04 -1.26378e+05 3.16429e+04 -9.47355e+04 Temperature Pressure (bar) Constr. rmsd 3.02679e+02 1.32248e+02 1.95547e-04 DD step 26149999 load imb.: force 21.5% Step Time Lambda 26150000 523000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20146e+03 1.24268e+04 4.51867e+01 4.88374e+01 -9.08141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51332e+04 -1.54333e+04 -1.25658e+05 3.12780e+04 -9.43804e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 -4.57734e+01 1.91617e-04 DD step 26150499 load imb.: force 19.5% Step Time Lambda 26150500 523010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96823e+03 1.22765e+04 3.26279e+01 6.51291e+01 -9.10618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48504e+04 -1.52832e+04 -1.25853e+05 3.16726e+04 -9.41802e+04 Temperature Pressure (bar) Constr. rmsd 3.02964e+02 -6.13781e+01 1.88737e-04 DD step 26150999 load imb.: force 24.8% Step Time Lambda 26151000 523020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07721e+03 1.24620e+04 2.21382e+01 6.85514e+01 -9.02360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48652e+04 -1.54043e+04 -1.24876e+05 3.10445e+04 -9.38311e+04 Temperature Pressure (bar) Constr. rmsd 2.96956e+02 2.14623e+01 1.83214e-04 DD step 26151499 load imb.: force 20.3% Step Time Lambda 26151500 523030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01788e+03 1.22419e+04 3.02151e+01 4.29017e+01 -9.08252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42952e+04 -1.51907e+04 -1.24978e+05 3.15887e+04 -9.33896e+04 Temperature Pressure (bar) Constr. rmsd 3.02161e+02 -6.36079e+01 2.02718e-04 DD step 26151999 load imb.: force 20.5% Step Time Lambda 26152000 523040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95229e+03 1.23776e+04 3.54749e+01 5.69188e+01 -9.04645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46191e+04 -1.52169e+04 -1.24878e+05 3.14736e+04 -9.34047e+04 Temperature Pressure (bar) Constr. rmsd 3.01060e+02 1.75500e+01 1.96934e-04 DD step 26152499 load imb.: force 19.6% Step Time Lambda 26152500 523050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98882e+03 1.22383e+04 5.82245e+01 6.33339e+01 -9.07030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53224e+04 -1.52302e+04 -1.25907e+05 3.11977e+04 -9.47093e+04 Temperature Pressure (bar) Constr. rmsd 2.98421e+02 2.71004e+00 1.99146e-04 DD step 26152999 load imb.: force 25.5% Step Time Lambda 26153000 523060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02204e+03 1.22403e+04 2.90151e+01 6.00716e+01 -9.18040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50212e+04 -1.52041e+04 -1.26678e+05 3.08947e+04 -9.57833e+04 Temperature Pressure (bar) Constr. rmsd 2.95522e+02 3.01021e+01 1.97089e-04 DD step 26153499 load imb.: force 19.3% Step Time Lambda 26153500 523070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19344e+03 1.22252e+04 2.75637e+01 5.93206e+01 -9.13527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52037e+04 -1.54264e+04 -1.26477e+05 3.15249e+04 -9.49522e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 -5.66909e+01 2.00594e-04 DD step 26153999 load imb.: force 22.8% Step Time Lambda 26154000 523080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01728e+03 1.24006e+04 2.21951e+01 6.93759e+01 -9.11933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49880e+04 -1.52876e+04 -1.25959e+05 3.11198e+04 -9.48396e+04 Temperature Pressure (bar) Constr. rmsd 2.97676e+02 -5.71340e+00 1.97764e-04 DD step 26154499 load imb.: force 21.6% Step Time Lambda 26154500 523090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07968e+03 1.20817e+04 2.00868e+01 1.06002e+02 -9.08579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50425e+04 -1.50333e+04 -1.25646e+05 3.12209e+04 -9.44253e+04 Temperature Pressure (bar) Constr. rmsd 2.98643e+02 4.56684e+01 1.92279e-04 DD step 26154999 load imb.: force 18.9% Step Time Lambda 26155000 523100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14449e+03 1.24947e+04 2.95211e+01 4.99333e+01 -9.04910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53591e+04 -1.54448e+04 -1.25576e+05 3.10797e+04 -9.44966e+04 Temperature Pressure (bar) Constr. rmsd 2.97293e+02 1.69476e+01 1.88892e-04 DD step 26155499 load imb.: force 23.5% Step Time Lambda 26155500 523110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22666e+03 1.22128e+04 3.29171e+01 8.92489e+01 -9.09119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47717e+04 -1.53703e+04 -1.25492e+05 3.16410e+04 -9.38513e+04 Temperature Pressure (bar) Constr. rmsd 3.02662e+02 -1.12075e+02 2.13841e-04 DD step 26155999 load imb.: force 19.9% Step Time Lambda 26156000 523120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12180e+03 1.22480e+04 2.47765e+01 7.39576e+01 -9.11099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53259e+04 -1.53766e+04 -1.26344e+05 3.12282e+04 -9.51157e+04 Temperature Pressure (bar) Constr. rmsd 2.98713e+02 -3.67056e+01 2.01054e-04 DD step 26156499 load imb.: force 17.1% Step Time Lambda 26156500 523130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15067e+03 1.20879e+04 2.96327e+01 6.20327e+01 -9.07274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44187e+04 -1.53396e+04 -1.25156e+05 3.11319e+04 -9.40237e+04 Temperature Pressure (bar) Constr. rmsd 2.97792e+02 1.22226e+01 1.94876e-04 DD step 26156999 load imb.: force 20.9% Step Time Lambda 26157000 523140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08976e+03 1.22465e+04 2.59731e+01 7.17126e+01 -9.11431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44430e+04 -1.52007e+04 -1.25353e+05 3.12269e+04 -9.41259e+04 Temperature Pressure (bar) Constr. rmsd 2.98701e+02 6.28841e+00 1.99840e-04 DD step 26157499 load imb.: force 18.3% Step Time Lambda 26157500 523150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14883e+03 1.20240e+04 2.89527e+01 7.23307e+01 -9.13941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42804e+04 -1.50970e+04 -1.25497e+05 3.15296e+04 -9.39679e+04 Temperature Pressure (bar) Constr. rmsd 3.01596e+02 -5.42462e+01 1.96948e-04 DD step 26157999 load imb.: force 19.6% Step Time Lambda 26158000 523160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99171e+03 1.24186e+04 2.70938e+01 5.96261e+01 -9.06006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48851e+04 -1.52681e+04 -1.25257e+05 3.17369e+04 -9.35198e+04 Temperature Pressure (bar) Constr. rmsd 3.03579e+02 -3.28462e+01 1.92234e-04 DD step 26158499 load imb.: force 26.1% Step Time Lambda 26158500 523170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18204e+03 1.22184e+04 2.35411e+01 6.42980e+01 -9.04947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46633e+04 -1.52923e+04 -1.24962e+05 3.15936e+04 -9.33683e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 -3.22781e+01 1.95151e-04 DD step 26158999 load imb.: force 19.1% Step Time Lambda 26159000 523180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99861e+03 1.23247e+04 3.11002e+01 7.50215e+01 -9.15824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50849e+04 -1.51537e+04 -1.26391e+05 3.16972e+04 -9.46943e+04 Temperature Pressure (bar) Constr. rmsd 3.03199e+02 2.57627e+01 1.99898e-04 DD step 26159499 load imb.: force 22.2% Step Time Lambda 26159500 523190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00012e+03 1.24388e+04 3.25395e+01 5.65347e+01 -9.14554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48477e+04 -1.53271e+04 -1.26102e+05 3.13575e+04 -9.47447e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 -6.59807e+01 1.92765e-04 DD step 26159999 load imb.: force 22.4% Step Time Lambda 26160000 523200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04011e+03 1.22927e+04 3.00960e+01 7.37689e+01 -9.12922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54397e+04 -1.52944e+04 -1.26590e+05 3.14226e+04 -9.51670e+04 Temperature Pressure (bar) Constr. rmsd 3.00572e+02 5.16079e-01 2.00644e-04 DD step 26160499 load imb.: force 18.4% Step Time Lambda 26160500 523210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20358e+03 1.24960e+04 2.08178e+01 4.94598e+01 -9.10433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50999e+04 -1.54735e+04 -1.25847e+05 3.10273e+04 -9.48195e+04 Temperature Pressure (bar) Constr. rmsd 2.96791e+02 -5.28145e+01 1.88413e-04 DD step 26160999 load imb.: force 21.4% Step Time Lambda 26161000 523220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93273e+03 1.21620e+04 4.84260e+01 8.09831e+01 -9.06581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50148e+04 -1.52304e+04 -1.25679e+05 3.17172e+04 -9.39619e+04 Temperature Pressure (bar) Constr. rmsd 3.03391e+02 6.46688e+01 1.95571e-04 DD step 26161499 load imb.: force 22.1% Step Time Lambda 26161500 523230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93580e+03 1.20697e+04 2.28985e+01 4.47288e+01 -9.09572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42882e+04 -1.52149e+04 -1.25387e+05 3.11352e+04 -9.42519e+04 Temperature Pressure (bar) Constr. rmsd 2.97823e+02 2.78182e+01 1.90216e-04 DD step 26161999 load imb.: force 20.6% Step Time Lambda 26162000 523240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91815e+03 1.22127e+04 2.83399e+01 5.42663e+01 -9.10915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46775e+04 -1.52069e+04 -1.25762e+05 3.14753e+04 -9.42871e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 -1.68111e+01 1.98481e-04 DD step 26162499 load imb.: force 20.7% Step Time Lambda 26162500 523250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98394e+03 1.23528e+04 2.51536e+01 4.20725e+01 -9.12602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49693e+04 -1.52621e+04 -1.26088e+05 3.15013e+04 -9.45863e+04 Temperature Pressure (bar) Constr. rmsd 3.01325e+02 -6.00089e+01 1.93648e-04 DD step 26162999 load imb.: force 23.8% Step Time Lambda 26163000 523260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27344e+03 1.21247e+04 1.22437e+01 6.53649e+01 -9.13310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47719e+04 -1.52486e+04 -1.25876e+05 3.07464e+04 -9.51293e+04 Temperature Pressure (bar) Constr. rmsd 2.94104e+02 -1.21779e+02 1.90502e-04 DD step 26163499 load imb.: force 22.8% Step Time Lambda 26163500 523270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91046e+03 1.22621e+04 2.19744e+01 4.43444e+01 -9.15957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45111e+04 -1.53098e+04 -1.26178e+05 3.13637e+04 -9.48141e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -6.95482e+01 1.95724e-04 DD step 26163999 load imb.: force 23.2% Step Time Lambda 26164000 523280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14071e+03 1.23879e+04 2.00472e+01 6.58090e+01 -9.10124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53368e+04 -1.53823e+04 -1.26117e+05 3.04580e+04 -9.56591e+04 Temperature Pressure (bar) Constr. rmsd 2.91345e+02 -1.04730e+01 1.91804e-04 DD step 26164499 load imb.: force 21.0% Step Time Lambda 26164500 523290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17240e+03 1.22331e+04 3.19423e+01 6.66086e+01 -9.13911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44888e+04 -1.52158e+04 -1.25592e+05 3.16642e+04 -9.39275e+04 Temperature Pressure (bar) Constr. rmsd 3.02884e+02 -7.37854e+01 1.88766e-04 DD step 26164999 load imb.: force 19.6% Step Time Lambda 26165000 523300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00216e+03 1.23423e+04 3.11935e+01 5.08568e+01 -9.11434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50229e+04 -1.52963e+04 -1.26036e+05 3.17505e+04 -9.42857e+04 Temperature Pressure (bar) Constr. rmsd 3.03709e+02 6.92418e+01 2.04959e-04 DD step 26165499 load imb.: force 18.6% Step Time Lambda 26165500 523310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13000e+03 1.21053e+04 2.20642e+01 5.23314e+01 -9.06163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49748e+04 -1.52319e+04 -1.25513e+05 3.14944e+04 -9.40189e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 5.36772e+01 2.02699e-04 DD step 26165999 load imb.: force 18.4% Step Time Lambda 26166000 523320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01673e+03 1.22239e+04 2.57919e+01 6.36455e+01 -9.08800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55030e+04 -1.53280e+04 -1.26381e+05 3.14316e+04 -9.49495e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 9.08810e+01 1.94010e-04 DD step 26166499 load imb.: force 25.8% Step Time Lambda 26166500 523330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15259e+03 1.20821e+04 2.68358e+01 5.89554e+01 -9.11970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44716e+04 -1.52835e+04 -1.25632e+05 3.16313e+04 -9.40002e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 -3.31597e+01 1.95560e-04 DD step 26166999 load imb.: force 21.5% Step Time Lambda 26167000 523340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27247e+03 1.21241e+04 4.15875e+01 6.18381e+01 -9.07582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46567e+04 -1.52249e+04 -1.25140e+05 3.15185e+04 -9.36212e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 -1.27111e+01 1.96291e-04 DD step 26167499 load imb.: force 17.9% Step Time Lambda 26167500 523350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05544e+03 1.21594e+04 3.27001e+01 5.11962e+01 -9.05373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46817e+04 -1.50866e+04 -1.25007e+05 3.11578e+04 -9.38492e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 3.99773e+01 1.90192e-04 DD step 26167999 load imb.: force 24.4% Step Time Lambda 26168000 523360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10572e+03 1.23348e+04 3.39488e+01 5.69132e+01 -9.08226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49261e+04 -1.52821e+04 -1.25499e+05 3.12994e+04 -9.42000e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 6.56951e+01 1.84627e-04 DD step 26168499 load imb.: force 18.3% Step Time Lambda 26168500 523370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02797e+03 1.22407e+04 4.47903e+01 5.43610e+01 -9.12460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47525e+04 -1.53324e+04 -1.25963e+05 3.09255e+04 -9.50376e+04 Temperature Pressure (bar) Constr. rmsd 2.95818e+02 2.87087e+01 1.97647e-04 DD step 26168999 load imb.: force 23.3% Step Time Lambda 26169000 523380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13318e+03 1.21422e+04 4.27182e+01 6.98311e+01 -9.13223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40369e+04 -1.52912e+04 -1.25263e+05 3.12483e+04 -9.40142e+04 Temperature Pressure (bar) Constr. rmsd 2.98905e+02 3.29292e+01 2.02550e-04 DD step 26169499 load imb.: force 20.6% Step Time Lambda 26169500 523390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25106e+03 1.22332e+04 3.25537e+01 5.06417e+01 -9.15295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50631e+04 -1.52858e+04 -1.26311e+05 3.11596e+04 -9.51514e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 -4.80164e+01 2.02652e-04 DD step 26169999 load imb.: force 18.7% Step Time Lambda 26170000 523400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91213e+03 1.22172e+04 3.17012e+01 5.02868e+01 -9.09825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44580e+04 -1.51466e+04 -1.25376e+05 3.14127e+04 -9.39631e+04 Temperature Pressure (bar) Constr. rmsd 3.00478e+02 -7.95050e+01 2.04944e-04 DD step 26170499 load imb.: force 23.9% Step Time Lambda 26170500 523410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00788e+03 1.23373e+04 3.05776e+01 7.46985e+01 -9.12627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50629e+04 -1.52334e+04 -1.26109e+05 3.15751e+04 -9.45335e+04 Temperature Pressure (bar) Constr. rmsd 3.02031e+02 -2.27588e+01 2.11577e-04 DD step 26170999 load imb.: force 18.1% Step Time Lambda 26171000 523420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06024e+03 1.23582e+04 1.49392e+01 5.56784e+01 -9.13003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50336e+04 -1.53116e+04 -1.26156e+05 3.12672e+04 -9.48893e+04 Temperature Pressure (bar) Constr. rmsd 2.99086e+02 1.45298e+02 1.96062e-04 DD step 26171499 load imb.: force 23.0% Step Time Lambda 26171500 523430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05680e+03 1.22335e+04 1.76528e+01 6.19735e+01 -9.06526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49364e+04 -1.53501e+04 -1.25569e+05 3.15397e+04 -9.40295e+04 Temperature Pressure (bar) Constr. rmsd 3.01692e+02 6.64422e+01 2.09112e-04 DD step 26171999 load imb.: force 23.3% Step Time Lambda 26172000 523440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20185e+03 1.22478e+04 2.54468e+01 6.48981e+01 -9.15535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50432e+04 -1.54974e+04 -1.26554e+05 3.16825e+04 -9.48717e+04 Temperature Pressure (bar) Constr. rmsd 3.03059e+02 -2.43082e+00 2.00058e-04 DD step 26172499 load imb.: force 19.2% Step Time Lambda 26172500 523450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14267e+03 1.23035e+04 2.93650e+01 5.52510e+01 -9.13240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50283e+04 -1.53311e+04 -1.26153e+05 3.11514e+04 -9.50012e+04 Temperature Pressure (bar) Constr. rmsd 2.97979e+02 -1.72293e+01 1.96332e-04 DD step 26172999 load imb.: force 21.3% Step Time Lambda 26173000 523460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06717e+03 1.23495e+04 3.22199e+01 4.79341e+01 -9.10633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46695e+04 -1.53524e+04 -1.25588e+05 3.12463e+04 -9.43421e+04 Temperature Pressure (bar) Constr. rmsd 2.98886e+02 -7.62781e+01 2.05392e-04 DD step 26173499 load imb.: force 21.9% Step Time Lambda 26173500 523470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09363e+03 1.22854e+04 3.06109e+01 7.48513e+01 -9.09648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49100e+04 -1.51763e+04 -1.25567e+05 3.16913e+04 -9.38752e+04 Temperature Pressure (bar) Constr. rmsd 3.03143e+02 5.80857e+01 1.91885e-04 DD step 26173999 load imb.: force 19.8% Step Time Lambda 26174000 523480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05073e+03 1.21406e+04 3.02248e+01 5.02382e+01 -9.08917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43627e+04 -1.51221e+04 -1.25105e+05 3.14155e+04 -9.36892e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 6.01602e+01 1.93037e-04 DD step 26174499 load imb.: force 21.5% Step Time Lambda 26174500 523490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98504e+03 1.20145e+04 2.91463e+01 5.37165e+01 -9.09542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51698e+04 -1.51958e+04 -1.26237e+05 3.13880e+04 -9.48494e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 5.44680e+01 1.95035e-04 DD step 26174999 load imb.: force 20.9% Step Time Lambda 26175000 523500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31934e+03 1.23192e+04 2.15876e+01 6.63534e+01 -9.09708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50107e+04 -1.54882e+04 -1.25743e+05 3.10064e+04 -9.47368e+04 Temperature Pressure (bar) Constr. rmsd 2.96591e+02 -1.51878e+01 1.95496e-04 DD step 26175499 load imb.: force 20.5% Step Time Lambda 26175500 523510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02291e+03 1.21770e+04 3.03997e+01 6.48829e+01 -9.09631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49222e+04 -1.51862e+04 -1.25776e+05 3.13748e+04 -9.44015e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 1.15763e+02 2.07709e-04 DD step 26175999 load imb.: force 25.6% Step Time Lambda 26176000 523520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06168e+03 1.24294e+04 4.66117e+01 5.72224e+01 -9.08786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47541e+04 -1.54325e+04 -1.25470e+05 3.11750e+04 -9.42954e+04 Temperature Pressure (bar) Constr. rmsd 2.98204e+02 5.17098e+01 2.02813e-04 DD step 26176499 load imb.: force 23.0% Step Time Lambda 26176500 523530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07944e+03 1.22307e+04 2.13868e+01 6.92411e+01 -9.04909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51666e+04 -1.52636e+04 -1.25520e+05 3.20517e+04 -9.34686e+04 Temperature Pressure (bar) Constr. rmsd 3.06590e+02 2.15375e+01 2.08255e-04 DD step 26176999 load imb.: force 21.0% Step Time Lambda 26177000 523540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01992e+03 1.20520e+04 3.44857e+01 4.94909e+01 -9.17002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45213e+04 -1.52600e+04 -1.26326e+05 3.14338e+04 -9.48919e+04 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 -4.14370e+01 1.98773e-04 DD step 26177499 load imb.: force 24.8% Step Time Lambda 26177500 523550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22068e+03 1.21921e+04 2.67791e+01 5.63668e+01 -9.10794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46289e+04 -1.52797e+04 -1.25492e+05 3.08537e+04 -9.46384e+04 Temperature Pressure (bar) Constr. rmsd 2.95131e+02 3.98661e+01 1.90665e-04 DD step 26177999 load imb.: force 19.8% Step Time Lambda 26178000 523560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14746e+03 1.24359e+04 4.02636e+01 5.88114e+01 -9.16724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46821e+04 -1.52779e+04 -1.25950e+05 3.09763e+04 -9.49736e+04 Temperature Pressure (bar) Constr. rmsd 2.96304e+02 2.87818e+01 1.91780e-04 DD step 26178499 load imb.: force 25.5% Step Time Lambda 26178500 523570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05777e+03 1.20760e+04 2.95632e+01 7.57837e+01 -9.09975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46805e+04 -1.52352e+04 -1.25674e+05 3.16843e+04 -9.39898e+04 Temperature Pressure (bar) Constr. rmsd 3.03076e+02 5.91468e+01 2.07956e-04 DD step 26178999 load imb.: force 19.3% Step Time Lambda 26179000 523580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24208e+03 1.23287e+04 4.07854e+01 4.98077e+01 -9.09834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52291e+04 -1.53102e+04 -1.25861e+05 3.14098e+04 -9.44515e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 -6.84482e+01 2.01530e-04 DD step 26179499 load imb.: force 25.8% Step Time Lambda 26179500 523590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13195e+03 1.21562e+04 2.49843e+01 6.38285e+01 -9.11330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45497e+04 -1.52339e+04 -1.25540e+05 3.11867e+04 -9.43528e+04 Temperature Pressure (bar) Constr. rmsd 2.98316e+02 -3.76788e+01 1.91442e-04 DD step 26179999 load imb.: force 23.5% Step Time Lambda 26180000 523600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05389e+03 1.22897e+04 2.80676e+01 6.55947e+01 -9.13503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50178e+04 -1.53505e+04 -1.26281e+05 3.16023e+04 -9.46790e+04 Temperature Pressure (bar) Constr. rmsd 3.02291e+02 2.69063e+01 1.89408e-04 DD step 26180499 load imb.: force 21.9% Step Time Lambda 26180500 523610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08289e+03 1.22534e+04 2.92428e+01 5.53012e+01 -9.12530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52372e+04 -1.52133e+04 -1.26283e+05 3.12694e+04 -9.50132e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 4.25192e+01 1.86496e-04 DD step 26180999 load imb.: force 22.2% Step Time Lambda 26181000 523620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11206e+03 1.21492e+04 2.68427e+01 7.43630e+01 -9.10124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45959e+04 -1.52499e+04 -1.25496e+05 3.15140e+04 -9.39817e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 2.13500e+01 2.02909e-04 DD step 26181499 load imb.: force 28.8% Step Time Lambda 26181500 523630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11840e+03 1.21148e+04 3.04699e+01 6.73311e+01 -9.10049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53085e+04 -1.52715e+04 -1.26254e+05 3.10890e+04 -9.51649e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 -2.98995e+00 1.84267e-04 DD step 26181999 load imb.: force 24.1% Step Time Lambda 26182000 523640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04128e+03 1.22525e+04 2.59360e+01 7.16744e+01 -9.14009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48015e+04 -1.52934e+04 -1.26105e+05 3.13450e+04 -9.47595e+04 Temperature Pressure (bar) Constr. rmsd 2.99830e+02 -3.97010e+01 1.84555e-04 DD step 26182499 load imb.: force 17.4% Step Time Lambda 26182500 523650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00959e+03 1.22896e+04 2.14223e+01 6.54953e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52705e+04 -1.53021e+04 -1.26286e+05 3.16400e+04 -9.46455e+04 Temperature Pressure (bar) Constr. rmsd 3.02652e+02 5.13300e+01 2.13308e-04 DD step 26182999 load imb.: force 18.3% Step Time Lambda 26183000 523660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12993e+03 1.23146e+04 2.69016e+01 5.53467e+01 -9.13639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49960e+04 -1.54835e+04 -1.26317e+05 3.14502e+04 -9.48664e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 -5.18545e+00 1.96499e-04 DD step 26183499 load imb.: force 23.6% Step Time Lambda 26183500 523670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16235e+03 1.22181e+04 2.87226e+01 5.45179e+01 -9.12969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43217e+04 -1.52839e+04 -1.25439e+05 3.12000e+04 -9.42388e+04 Temperature Pressure (bar) Constr. rmsd 2.98443e+02 -1.21980e+01 1.89866e-04 DD step 26183999 load imb.: force 19.6% Step Time Lambda 26184000 523680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86662e+03 1.22315e+04 1.67099e+01 5.51787e+01 -9.05864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47344e+04 -1.53155e+04 -1.25466e+05 3.15729e+04 -9.38935e+04 Temperature Pressure (bar) Constr. rmsd 3.02010e+02 -4.39919e+01 1.89521e-04 DD step 26184499 load imb.: force 19.1% Step Time Lambda 26184500 523690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04420e+03 1.22678e+04 2.96692e+01 7.13837e+01 -9.09055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48635e+04 -1.53465e+04 -1.25702e+05 3.12333e+04 -9.44692e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 -4.39312e+01 1.85973e-04 DD step 26184999 load imb.: force 27.0% Step Time Lambda 26185000 523700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11281e+03 1.21192e+04 3.85204e+01 6.24978e+01 -9.12183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50264e+04 -1.52584e+04 -1.26170e+05 3.09588e+04 -9.52112e+04 Temperature Pressure (bar) Constr. rmsd 2.96136e+02 7.85404e+01 1.81623e-04 DD step 26185499 load imb.: force 24.2% Step Time Lambda 26185500 523710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23317e+03 1.21556e+04 3.81875e+01 4.78295e+01 -9.10124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47755e+04 -1.52417e+04 -1.25555e+05 3.13448e+04 -9.42100e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 4.97928e+01 1.89334e-04 DD step 26185999 load imb.: force 21.7% Step Time Lambda 26186000 523720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15425e+03 1.23456e+04 2.37691e+01 5.81507e+01 -9.13798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55143e+04 -1.54038e+04 -1.26716e+05 3.16415e+04 -9.50746e+04 Temperature Pressure (bar) Constr. rmsd 3.02666e+02 -8.10302e+01 1.97271e-04 DD step 26186499 load imb.: force 24.4% Step Time Lambda 26186500 523730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97434e+03 1.24133e+04 2.36327e+01 4.99208e+01 -9.14109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51303e+04 -1.52308e+04 -1.26311e+05 3.15303e+04 -9.47805e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 -7.42368e+01 2.04564e-04 DD step 26186999 load imb.: force 23.0% Step Time Lambda 26187000 523740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26736e+03 1.19442e+04 2.74143e+01 6.56927e+01 -9.16314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47320e+04 -1.53452e+04 -1.26404e+05 3.12067e+04 -9.51972e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 4.37290e+01 1.92228e-04 DD step 26187499 load imb.: force 18.3% Step Time Lambda 26187500 523750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23536e+03 1.21627e+04 2.45906e+01 5.24817e+01 -9.13301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44450e+04 -1.52267e+04 -1.25527e+05 3.16202e+04 -9.39065e+04 Temperature Pressure (bar) Constr. rmsd 3.02463e+02 -7.07443e+01 1.95559e-04 DD step 26187999 load imb.: force 28.5% Step Time Lambda 26188000 523760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99155e+03 1.22570e+04 3.27114e+01 6.60636e+01 -9.11438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48266e+04 -1.53012e+04 -1.25924e+05 3.16616e+04 -9.42626e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 -4.87727e+01 1.89307e-04 DD step 26188499 load imb.: force 20.0% Step Time Lambda 26188500 523770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88792e+03 1.24417e+04 4.15126e+01 6.65513e+01 -9.11547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52854e+04 -1.53269e+04 -1.26329e+05 3.14822e+04 -9.48471e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 2.84717e+01 1.90814e-04 DD step 26188999 load imb.: force 23.0% Step Time Lambda 26189000 523780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02636e+03 1.21731e+04 2.54568e+01 4.77681e+01 -9.09867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46839e+04 -1.51825e+04 -1.25580e+05 3.14646e+04 -9.41157e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 7.55211e-01 2.01554e-04 DD step 26189499 load imb.: force 24.2% Step Time Lambda 26189500 523790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23433e+03 1.23189e+04 3.15545e+01 6.21570e+01 -9.14272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46337e+04 -1.53343e+04 -1.25748e+05 3.12671e+04 -9.44811e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 -3.26537e+01 2.16797e-04 DD step 26189999 load imb.: force 28.0% Step Time Lambda 26190000 523800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93934e+03 1.22408e+04 3.38400e+01 5.72181e+01 -9.05202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46801e+04 -1.51768e+04 -1.25106e+05 3.15380e+04 -9.35679e+04 Temperature Pressure (bar) Constr. rmsd 3.01676e+02 -7.14393e+01 2.03077e-04 DD step 26190499 load imb.: force 26.6% Step Time Lambda 26190500 523810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07564e+03 1.24454e+04 4.27910e+01 6.90691e+01 -9.02819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47933e+04 -1.53866e+04 -1.24829e+05 3.12841e+04 -9.35449e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 -5.97165e+01 2.01314e-04 DD step 26190999 load imb.: force 23.6% Step Time Lambda 26191000 523820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21354e+03 1.20533e+04 2.60836e+01 7.06563e+01 -9.09835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46639e+04 -1.52808e+04 -1.25565e+05 3.14092e+04 -9.41554e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 9.58070e+01 1.97087e-04 DD step 26191499 load imb.: force 20.5% Step Time Lambda 26191500 523830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94212e+03 1.23376e+04 2.71721e+01 5.61987e+01 -9.14841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50362e+04 -1.52998e+04 -1.26457e+05 3.11973e+04 -9.52597e+04 Temperature Pressure (bar) Constr. rmsd 2.98417e+02 -3.88322e+01 1.85602e-04 DD step 26191999 load imb.: force 16.8% Step Time Lambda 26192000 523840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89853e+03 1.23175e+04 3.00458e+01 5.50004e+01 -9.11959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45570e+04 -1.52022e+04 -1.25654e+05 3.12598e+04 -9.43942e+04 Temperature Pressure (bar) Constr. rmsd 2.99015e+02 -1.67349e+01 1.96923e-04 DD step 26192499 load imb.: force 21.6% Step Time Lambda 26192500 523850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92385e+03 1.25262e+04 3.74535e+01 5.56911e+01 -9.09803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54952e+04 -1.53544e+04 -1.26287e+05 3.19535e+04 -9.43332e+04 Temperature Pressure (bar) Constr. rmsd 3.05651e+02 3.99065e+01 2.05685e-04 DD step 26192999 load imb.: force 26.0% Step Time Lambda 26193000 523860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84374e+03 1.23986e+04 2.57997e+01 5.13713e+01 -9.13647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48793e+04 -1.51152e+04 -1.26040e+05 3.11553e+04 -9.48844e+04 Temperature Pressure (bar) Constr. rmsd 2.98016e+02 -8.54636e+01 1.86829e-04 DD step 26193499 load imb.: force 21.1% Step Time Lambda 26193500 523870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09974e+03 1.22582e+04 2.77302e+01 6.41121e+01 -9.07425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50403e+04 -1.53211e+04 -1.25654e+05 3.08870e+04 -9.47671e+04 Temperature Pressure (bar) Constr. rmsd 2.95449e+02 -5.27760e+01 1.88470e-04 DD step 26193999 load imb.: force 20.5% Step Time Lambda 26194000 523880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08145e+03 1.20952e+04 3.15482e+01 7.11174e+01 -9.10771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44649e+04 -1.51704e+04 -1.25433e+05 3.06910e+04 -9.47420e+04 Temperature Pressure (bar) Constr. rmsd 2.93574e+02 4.74820e+01 1.82316e-04 DD step 26194499 load imb.: force 20.2% Step Time Lambda 26194500 523890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08414e+03 1.20321e+04 3.02751e+01 4.53037e+01 -9.10710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47223e+04 -1.52134e+04 -1.25815e+05 3.15580e+04 -9.42567e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 1.60218e+01 2.14684e-04 DD step 26194999 load imb.: force 22.2% Step Time Lambda 26195000 523900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91557e+03 1.22116e+04 3.74525e+01 5.78346e+01 -9.08931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49232e+04 -1.50592e+04 -1.25653e+05 3.15853e+04 -9.40678e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 -4.92147e+01 2.09381e-04 DD step 26195499 load imb.: force 19.0% Step Time Lambda 26195500 523910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28292e+03 1.22253e+04 2.04406e+01 5.07243e+01 -9.07254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53287e+04 -1.52874e+04 -1.25762e+05 3.15327e+04 -9.42293e+04 Temperature Pressure (bar) Constr. rmsd 3.01626e+02 -4.63000e+00 2.00179e-04 DD step 26195999 load imb.: force 20.4% Step Time Lambda 26196000 523920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21699e+03 1.22169e+04 3.34391e+01 4.43660e+01 -9.11012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47495e+04 -1.53816e+04 -1.25721e+05 3.13689e+04 -9.43516e+04 Temperature Pressure (bar) Constr. rmsd 3.00059e+02 -7.52542e+01 1.81470e-04 DD step 26196499 load imb.: force 20.1% Step Time Lambda 26196500 523930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07124e+03 1.22032e+04 4.11854e+01 7.59672e+01 -9.12557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47363e+04 -1.52870e+04 -1.25887e+05 3.18351e+04 -9.40523e+04 Temperature Pressure (bar) Constr. rmsd 3.04518e+02 5.24424e+01 1.98978e-04 DD step 26196999 load imb.: force 20.5% Step Time Lambda 26197000 523940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21929e+03 1.21922e+04 1.98417e+01 5.94091e+01 -9.10692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49578e+04 -1.52103e+04 -1.25747e+05 3.12440e+04 -9.45027e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 3.49705e+01 1.94581e-04 DD step 26197499 load imb.: force 22.2% Step Time Lambda 26197500 523950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99187e+03 1.24773e+04 4.13198e+01 4.17550e+01 -9.10150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56174e+04 -1.53224e+04 -1.26403e+05 3.11823e+04 -9.52202e+04 Temperature Pressure (bar) Constr. rmsd 2.98274e+02 -1.83883e+01 1.91704e-04 DD step 26197999 load imb.: force 22.4% Step Time Lambda 26198000 523960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14935e+03 1.22524e+04 1.57873e+01 5.04548e+01 -9.12952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46914e+04 -1.52676e+04 -1.25786e+05 3.11784e+04 -9.46077e+04 Temperature Pressure (bar) Constr. rmsd 2.98237e+02 -1.35669e+02 1.96988e-04 DD step 26198499 load imb.: force 21.2% Step Time Lambda 26198500 523970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10887e+03 1.22044e+04 3.04355e+01 5.49822e+01 -9.14592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45805e+04 -1.52402e+04 -1.25881e+05 3.12251e+04 -9.46562e+04 Temperature Pressure (bar) Constr. rmsd 2.98683e+02 2.33877e+01 1.91245e-04 DD step 26198999 load imb.: force 21.2% Step Time Lambda 26199000 523980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14930e+03 1.23373e+04 3.29697e+01 7.30936e+01 -9.16753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47409e+04 -1.53094e+04 -1.26133e+05 3.15474e+04 -9.45856e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 1.28956e+02 2.12389e-04 DD step 26199499 load imb.: force 17.5% Step Time Lambda 26199500 523990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12191e+03 1.21991e+04 2.51112e+01 6.48822e+01 -9.13827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46436e+04 -1.53798e+04 -1.25995e+05 3.14004e+04 -9.45948e+04 Temperature Pressure (bar) Constr. rmsd 3.00360e+02 -2.80906e+01 1.92571e-04 DD step 26199999 load imb.: force 22.0% Step Time Lambda 26200000 524000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01634e+03 1.22874e+04 3.18736e+01 5.82381e+01 -9.12777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46545e+04 -1.51398e+04 -1.25678e+05 3.11057e+04 -9.45725e+04 Temperature Pressure (bar) Constr. rmsd 2.97541e+02 -3.58349e+01 1.92224e-04 DD step 26200499 load imb.: force 24.1% Step Time Lambda 26200500 524010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10377e+03 1.21683e+04 2.88831e+01 7.79021e+01 -9.10632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50304e+04 -1.52477e+04 -1.25962e+05 3.12197e+04 -9.47427e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 -1.31229e+01 1.96438e-04 DD step 26200999 load imb.: force 22.9% Step Time Lambda 26201000 524020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00829e+03 1.23302e+04 3.46745e+01 8.21324e+01 -9.11889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49253e+04 -1.52081e+04 -1.25867e+05 3.13642e+04 -9.45029e+04 Temperature Pressure (bar) Constr. rmsd 3.00014e+02 -3.22334e+01 1.88621e-04 DD step 26201499 load imb.: force 24.5% Step Time Lambda 26201500 524030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02845e+03 1.23254e+04 1.86013e+01 4.33493e+01 -9.08527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48245e+04 -1.53329e+04 -1.25594e+05 3.13794e+04 -9.42149e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 -2.89998e+01 2.01433e-04 DD step 26201999 load imb.: force 19.8% Step Time Lambda 26202000 524040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90452e+03 1.23164e+04 2.96864e+01 5.57356e+01 -9.10187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52773e+04 -1.52622e+04 -1.26252e+05 3.13069e+04 -9.49451e+04 Temperature Pressure (bar) Constr. rmsd 2.99465e+02 1.13750e+01 1.94978e-04 DD step 26202499 load imb.: force 21.2% Step Time Lambda 26202500 524050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03716e+03 1.22862e+04 3.70293e+01 5.34449e+01 -9.11999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49369e+04 -1.52585e+04 -1.25981e+05 3.17038e+04 -9.42776e+04 Temperature Pressure (bar) Constr. rmsd 3.03262e+02 6.10506e+00 1.93723e-04 DD step 26202999 load imb.: force 20.5% Step Time Lambda 26203000 524060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12590e+03 1.23151e+04 2.08570e+01 7.95579e+01 -9.11688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46295e+04 -1.51962e+04 -1.25453e+05 3.14095e+04 -9.40435e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 3.55760e+01 2.03549e-04 DD step 26203499 load imb.: force 19.3% Step Time Lambda 26203500 524070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16372e+03 1.22695e+04 2.42811e+01 5.58221e+01 -9.15556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45797e+04 -1.51903e+04 -1.25812e+05 3.14724e+04 -9.43398e+04 Temperature Pressure (bar) Constr. rmsd 3.01049e+02 5.55533e+01 1.93721e-04 DD step 26203999 load imb.: force 18.4% Step Time Lambda 26204000 524080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99067e+03 1.18376e+04 2.70096e+01 8.71386e+01 -9.15687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46784e+04 -1.52080e+04 -1.26513e+05 3.14962e+04 -9.50164e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 -2.54032e+01 2.01779e-04 DD step 26204499 load imb.: force 19.8% Step Time Lambda 26204500 524090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06325e+03 1.21868e+04 1.91919e+01 4.63161e+01 -9.15756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45445e+04 -1.53009e+04 -1.26105e+05 3.17019e+04 -9.44035e+04 Temperature Pressure (bar) Constr. rmsd 3.03244e+02 2.42258e+01 2.10105e-04 DD step 26204999 load imb.: force 20.2% Step Time Lambda 26205000 524100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93238e+03 1.21705e+04 3.10467e+01 5.66768e+01 -9.13290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44169e+04 -1.51921e+04 -1.25747e+05 3.14133e+04 -9.43341e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 -6.69655e+00 2.05395e-04 DD step 26205499 load imb.: force 21.2% Step Time Lambda 26205500 524110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20226e+03 1.21837e+04 3.54271e+01 5.24282e+01 -9.14624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46296e+04 -1.53579e+04 -1.25976e+05 3.12934e+04 -9.46827e+04 Temperature Pressure (bar) Constr. rmsd 2.99336e+02 -1.03675e+02 1.95741e-04 DD step 26205999 load imb.: force 20.5% Step Time Lambda 26206000 524120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08251e+03 1.24122e+04 1.55164e+01 5.16649e+01 -9.02195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55242e+04 -1.54269e+04 -1.25609e+05 3.15310e+04 -9.40776e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 9.22689e+01 2.02234e-04 DD step 26206499 load imb.: force 20.1% Step Time Lambda 26206500 524130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88525e+03 1.21032e+04 3.45570e+01 5.41372e+01 -9.12217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45016e+04 -1.52075e+04 -1.25854e+05 3.11417e+04 -9.47119e+04 Temperature Pressure (bar) Constr. rmsd 2.97885e+02 -9.28072e+01 1.87247e-04 DD step 26206999 load imb.: force 24.3% Step Time Lambda 26207000 524140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17603e+03 1.21544e+04 2.21919e+01 6.33015e+01 -9.08614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47662e+04 -1.52421e+04 -1.25454e+05 3.12176e+04 -9.42362e+04 Temperature Pressure (bar) Constr. rmsd 2.98612e+02 2.01208e+01 1.92912e-04 DD step 26207499 load imb.: force 21.2% Step Time Lambda 26207500 524150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74739e+03 1.23222e+04 3.19899e+01 3.84744e+01 -9.11514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50063e+04 -1.52622e+04 -1.26280e+05 3.14309e+04 -9.48490e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 3.02169e+01 1.93122e-04 DD step 26207999 load imb.: force 23.6% Step Time Lambda 26208000 524160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01768e+03 1.21830e+04 2.65000e+01 4.41202e+01 -9.10759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50737e+04 -1.52108e+04 -1.26089e+05 3.19323e+04 -9.41568e+04 Temperature Pressure (bar) Constr. rmsd 3.05448e+02 1.38831e+02 2.03547e-04 DD step 26208499 load imb.: force 23.6% Step Time Lambda 26208500 524170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05262e+03 1.21030e+04 2.99471e+01 4.00492e+01 -9.05783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50202e+04 -1.50890e+04 -1.25462e+05 3.15377e+04 -9.39241e+04 Temperature Pressure (bar) Constr. rmsd 3.01674e+02 -2.27209e+01 1.96849e-04 DD step 26208999 load imb.: force 22.7% Step Time Lambda 26209000 524180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04501e+03 1.22066e+04 2.21058e+01 5.99560e+01 -9.12340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44738e+04 -1.52726e+04 -1.25647e+05 3.09869e+04 -9.46598e+04 Temperature Pressure (bar) Constr. rmsd 2.96405e+02 -8.73364e+01 1.93215e-04 DD step 26209499 load imb.: force 21.3% Step Time Lambda 26209500 524190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81493e+03 1.21254e+04 2.44833e+01 7.09588e+01 -9.04126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52955e+04 -1.52325e+04 -1.25905e+05 3.11963e+04 -9.47086e+04 Temperature Pressure (bar) Constr. rmsd 2.98407e+02 6.89904e+01 2.07204e-04 DD step 26209999 load imb.: force 19.9% Step Time Lambda 26210000 524200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26183e+03 1.22350e+04 3.98490e+01 8.33118e+01 -9.13206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51103e+04 -1.53265e+04 -1.26137e+05 3.16170e+04 -9.45203e+04 Temperature Pressure (bar) Constr. rmsd 3.02432e+02 5.16691e+01 1.93767e-04 DD step 26210499 load imb.: force 21.7% Step Time Lambda 26210500 524210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21896e+03 1.22841e+04 2.49386e+01 6.12226e+01 -9.09958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55213e+04 -1.53535e+04 -1.26281e+05 3.13861e+04 -9.48953e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 -4.05555e+00 1.95373e-04 DD step 26210999 load imb.: force 21.0% Step Time Lambda 26211000 524220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14688e+03 1.21517e+04 2.69579e+01 4.81586e+01 -9.15720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44935e+04 -1.53177e+04 -1.26009e+05 3.12041e+04 -9.48054e+04 Temperature Pressure (bar) Constr. rmsd 2.98482e+02 -1.98710e+01 2.03352e-04 DD step 26211499 load imb.: force 21.3% Step Time Lambda 26211500 524230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08379e+03 1.22829e+04 3.00748e+01 6.56636e+01 -9.07997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50493e+04 -1.53289e+04 -1.25715e+05 3.09060e+04 -9.48094e+04 Temperature Pressure (bar) Constr. rmsd 2.95631e+02 6.54347e+01 1.90392e-04 DD step 26211999 load imb.: force 26.2% Step Time Lambda 26212000 524240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02430e+03 1.22037e+04 3.26592e+01 6.63427e+01 -9.06890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45649e+04 -1.52316e+04 -1.25159e+05 3.07987e+04 -9.43598e+04 Temperature Pressure (bar) Constr. rmsd 2.94604e+02 -9.16538e+01 1.83672e-04 DD step 26212499 load imb.: force 19.8% Step Time Lambda 26212500 524250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15490e+03 1.21183e+04 3.43826e+01 6.64956e+01 -9.10714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44630e+04 -1.51217e+04 -1.25282e+05 3.14248e+04 -9.38572e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 -1.15372e+02 1.95241e-04 DD step 26212999 load imb.: force 21.5% Step Time Lambda 26213000 524260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85305e+03 1.21451e+04 3.33979e+01 5.66370e+01 -9.08770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44515e+04 -1.51472e+04 -1.25388e+05 3.16510e+04 -9.37365e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 -8.36260e+01 2.11205e-04 DD step 26213499 load imb.: force 19.9% Step Time Lambda 26213500 524270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20215e+03 1.23790e+04 2.32368e+01 4.89963e+01 -9.08484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51302e+04 -1.53990e+04 -1.25724e+05 3.14355e+04 -9.42887e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 -1.88163e+01 1.92191e-04 DD step 26213999 load imb.: force 18.7% Step Time Lambda 26214000 524280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07752e+03 1.20841e+04 1.94410e+01 7.56155e+01 -9.13398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47477e+04 -1.51870e+04 -1.26018e+05 3.15068e+04 -9.45111e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 1.74633e+01 2.02319e-04 DD step 26214499 load imb.: force 23.3% Step Time Lambda 26214500 524290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05968e+03 1.21380e+04 1.79424e+01 6.76002e+01 -9.16406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44023e+04 -1.52103e+04 -1.25970e+05 3.13787e+04 -9.45914e+04 Temperature Pressure (bar) Constr. rmsd 3.00152e+02 -5.51627e+01 1.92662e-04 DD step 26214999 load imb.: force 24.7% Step Time Lambda 26215000 524300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94851e+03 1.19924e+04 2.95669e+01 6.21633e+01 -9.07208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43210e+04 -1.50493e+04 -1.25058e+05 3.20567e+04 -9.30018e+04 Temperature Pressure (bar) Constr. rmsd 3.06638e+02 5.91575e+01 1.96143e-04 DD step 26215499 load imb.: force 24.1% Step Time Lambda 26215500 524310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96530e+03 1.20591e+04 2.60722e+01 5.98271e+01 -9.12636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44990e+04 -1.52790e+04 -1.25931e+05 3.15066e+04 -9.44248e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 -3.36908e+01 2.03131e-04 DD step 26215999 load imb.: force 20.8% Step Time Lambda 26216000 524320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83438e+03 1.20666e+04 2.76292e+01 6.48328e+01 -9.12225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44971e+04 -1.51005e+04 -1.25827e+05 3.16721e+04 -9.41545e+04 Temperature Pressure (bar) Constr. rmsd 3.02959e+02 2.64871e+01 2.07204e-04 DD step 26216499 load imb.: force 18.7% Step Time Lambda 26216500 524330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91683e+03 1.21167e+04 2.58907e+01 7.88734e+01 -9.10836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45167e+04 -1.52529e+04 -1.25715e+05 3.11574e+04 -9.45574e+04 Temperature Pressure (bar) Constr. rmsd 2.98036e+02 -2.35018e+01 1.88868e-04 DD step 26216999 load imb.: force 21.1% Step Time Lambda 26217000 524340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09814e+03 1.24077e+04 4.78766e+01 6.01474e+01 -9.11269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48034e+04 -1.53960e+04 -1.25712e+05 3.15331e+04 -9.41794e+04 Temperature Pressure (bar) Constr. rmsd 3.01629e+02 -4.02840e+01 2.09533e-04 DD step 26217499 load imb.: force 21.3% Step Time Lambda 26217500 524350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87538e+03 1.21367e+04 2.04473e+01 5.34695e+01 -9.12806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45506e+04 -1.51167e+04 -1.25862e+05 3.15233e+04 -9.43387e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 -2.01082e+01 1.97738e-04 DD step 26217999 load imb.: force 19.9% Step Time Lambda 26218000 524360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02488e+03 1.21576e+04 3.02848e+01 4.97023e+01 -9.10836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50861e+04 -1.52040e+04 -1.26111e+05 3.13621e+04 -9.47491e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 2.60569e+01 1.95931e-04 DD step 26218499 load imb.: force 18.3% Step Time Lambda 26218500 524370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05185e+03 1.23281e+04 4.11101e+01 6.77557e+01 -9.10134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51458e+04 -1.52387e+04 -1.25909e+05 3.10633e+04 -9.48457e+04 Temperature Pressure (bar) Constr. rmsd 2.97136e+02 3.54883e+01 1.92797e-04 DD step 26218999 load imb.: force 23.6% Step Time Lambda 26219000 524380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11961e+03 1.22519e+04 1.85373e+01 5.18056e+01 -9.13089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50268e+04 -1.53134e+04 -1.26207e+05 3.15280e+04 -9.46793e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 -1.37567e+00 1.99467e-04 DD step 26219499 load imb.: force 22.0% Step Time Lambda 26219500 524390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98136e+03 1.23105e+04 2.22832e+01 4.65623e+01 -9.17672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44446e+04 -1.52666e+04 -1.26118e+05 3.17556e+04 -9.43621e+04 Temperature Pressure (bar) Constr. rmsd 3.03757e+02 -6.01291e+01 1.98858e-04 DD step 26219999 load imb.: force 21.9% Step Time Lambda 26220000 524400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06107e+03 1.23727e+04 2.39338e+01 6.15931e+01 -9.11861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43940e+04 -1.53078e+04 -1.25369e+05 3.11064e+04 -9.42622e+04 Temperature Pressure (bar) Constr. rmsd 2.97548e+02 -6.67910e+01 1.82302e-04 DD step 26220499 load imb.: force 21.7% Step Time Lambda 26220500 524410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13843e+03 1.23647e+04 2.37732e+01 5.45525e+01 -9.10099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52243e+04 -1.53737e+04 -1.26027e+05 3.08915e+04 -9.51351e+04 Temperature Pressure (bar) Constr. rmsd 2.95492e+02 1.72963e+01 2.00922e-04 DD step 26220999 load imb.: force 26.0% Step Time Lambda 26221000 524420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13679e+03 1.23366e+04 2.85558e+01 5.54249e+01 -9.13499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50577e+04 -1.52247e+04 -1.26075e+05 3.11481e+04 -9.49268e+04 Temperature Pressure (bar) Constr. rmsd 2.97946e+02 -5.83141e+01 1.89762e-04 DD step 26221499 load imb.: force 18.0% Step Time Lambda 26221500 524430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13885e+03 1.23784e+04 2.16736e+01 5.75208e+01 -9.10705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46321e+04 -1.52566e+04 -1.25363e+05 3.12414e+04 -9.41213e+04 Temperature Pressure (bar) Constr. rmsd 2.98840e+02 -9.77984e+01 1.96211e-04 DD step 26221999 load imb.: force 19.1% Step Time Lambda 26222000 524440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11618e+03 1.24109e+04 1.39830e+01 7.45144e+01 -9.10112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49436e+04 -1.54260e+04 -1.25765e+05 3.14146e+04 -9.43506e+04 Temperature Pressure (bar) Constr. rmsd 3.00496e+02 -2.46948e+01 1.99374e-04 DD step 26222499 load imb.: force 22.4% Step Time Lambda 26222500 524450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02662e+03 1.23766e+04 2.76268e+01 7.92377e+01 -9.08210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51876e+04 -1.52878e+04 -1.25786e+05 3.11128e+04 -9.46734e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 4.35351e+01 1.90618e-04 DD step 26222999 load imb.: force 19.4% Step Time Lambda 26223000 524460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22498e+03 1.22145e+04 2.28398e+01 6.18325e+01 -9.10335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49143e+04 -1.52329e+04 -1.25657e+05 3.12952e+04 -9.43613e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 -6.68764e+01 1.93972e-04 DD step 26223499 load imb.: force 21.1% Step Time Lambda 26223500 524470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99831e+03 1.21049e+04 3.02639e+01 5.42827e+01 -9.08414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41710e+04 -1.51364e+04 -1.24961e+05 3.18766e+04 -9.30844e+04 Temperature Pressure (bar) Constr. rmsd 3.04915e+02 -2.26644e+01 1.89379e-04 DD step 26223999 load imb.: force 18.2% Step Time Lambda 26224000 524480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18211e+03 1.22271e+04 2.66730e+01 5.72376e+01 -9.13928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47090e+04 -1.53403e+04 -1.25949e+05 3.14124e+04 -9.45367e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 -5.76626e+00 1.98837e-04 DD step 26224499 load imb.: force 19.4% Step Time Lambda 26224500 524490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00043e+03 1.21736e+04 4.63479e+01 5.06933e+01 -9.10540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49760e+04 -1.52035e+04 -1.25962e+05 3.14661e+04 -9.44962e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 3.00308e+01 2.12383e-04 DD step 26224999 load imb.: force 21.8% Step Time Lambda 26225000 524500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91125e+03 1.22247e+04 2.74481e+01 7.83074e+01 -9.10344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50896e+04 -1.53139e+04 -1.26196e+05 3.14843e+04 -9.47119e+04 Temperature Pressure (bar) Constr. rmsd 3.01162e+02 -4.29335e+01 1.96764e-04 DD step 26225499 load imb.: force 25.5% Step Time Lambda 26225500 524510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11025e+03 1.21570e+04 3.11437e+01 6.70633e+01 -9.14957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49486e+04 -1.53104e+04 -1.26389e+05 3.15991e+04 -9.47902e+04 Temperature Pressure (bar) Constr. rmsd 3.02261e+02 -1.34804e+01 1.92642e-04 DD step 26225999 load imb.: force 20.7% Step Time Lambda 26226000 524520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05310e+03 1.20415e+04 2.58777e+01 5.51818e+01 -9.14184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40539e+04 -1.51555e+04 -1.25452e+05 3.16624e+04 -9.37898e+04 Temperature Pressure (bar) Constr. rmsd 3.02866e+02 -1.08471e+01 1.96860e-04 DD step 26226499 load imb.: force 22.1% Step Time Lambda 26226500 524530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03588e+03 1.21078e+04 3.24128e+01 7.71089e+01 -9.07341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47466e+04 -1.51188e+04 -1.25346e+05 3.17449e+04 -9.36015e+04 Temperature Pressure (bar) Constr. rmsd 3.03655e+02 4.99366e+01 2.00205e-04 DD step 26226999 load imb.: force 20.4% Step Time Lambda 26227000 524540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11773e+03 1.20057e+04 2.31937e+01 6.54611e+01 -9.09168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44928e+04 -1.51192e+04 -1.25317e+05 3.12579e+04 -9.40588e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 7.95896e+01 1.89302e-04 DD step 26227499 load imb.: force 25.9% Step Time Lambda 26227500 524550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95411e+03 1.22870e+04 2.17911e+01 7.54566e+01 -9.13207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47252e+04 -1.52915e+04 -1.25999e+05 3.13666e+04 -9.46324e+04 Temperature Pressure (bar) Constr. rmsd 3.00037e+02 7.98428e+01 1.96232e-04 DD step 26227999 load imb.: force 22.4% Step Time Lambda 26228000 524560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99799e+03 1.23402e+04 4.65189e+01 4.67780e+01 -9.16800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45103e+04 -1.52743e+04 -1.26033e+05 3.10444e+04 -9.49889e+04 Temperature Pressure (bar) Constr. rmsd 2.96955e+02 -6.76796e+00 1.99592e-04 DD step 26228499 load imb.: force 23.5% Step Time Lambda 26228500 524570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96643e+03 1.22936e+04 2.39860e+01 7.48800e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54774e+04 -1.52392e+04 -1.26372e+05 3.14638e+04 -9.49078e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 -1.48875e+01 1.99835e-04 DD step 26228999 load imb.: force 24.4% Step Time Lambda 26229000 524580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88118e+03 1.21736e+04 3.77852e+01 5.63625e+01 -9.12452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47059e+04 -1.51310e+04 -1.25933e+05 3.13214e+04 -9.46116e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 6.17250e+00 1.98663e-04 DD step 26229499 load imb.: force 26.1% Step Time Lambda 26229500 524590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06265e+03 1.24374e+04 4.33391e+01 4.20429e+01 -9.12184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52258e+04 -1.52185e+04 -1.26077e+05 3.12558e+04 -9.48215e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 3.11369e+01 1.94968e-04 DD step 26229999 load imb.: force 24.6% Step Time Lambda 26230000 524600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10728e+03 1.23631e+04 1.79109e+01 5.68397e+01 -9.13197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47019e+04 -1.53782e+04 -1.25855e+05 3.12926e+04 -9.45621e+04 Temperature Pressure (bar) Constr. rmsd 2.99328e+02 -9.01076e+01 1.89939e-04 DD step 26230499 load imb.: force 24.7% Step Time Lambda 26230500 524610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04453e+03 1.21812e+04 2.29062e+01 4.87585e+01 -9.09752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48494e+04 -1.52419e+04 -1.25769e+05 3.14485e+04 -9.43207e+04 Temperature Pressure (bar) Constr. rmsd 3.00820e+02 7.58228e+01 1.88331e-04 DD step 26230999 load imb.: force 24.4% Step Time Lambda 26231000 524620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10793e+03 1.21845e+04 2.75720e+01 5.90675e+01 -9.07413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48563e+04 -1.51729e+04 -1.25391e+05 3.12516e+04 -9.41398e+04 Temperature Pressure (bar) Constr. rmsd 2.98937e+02 1.38499e+02 1.85593e-04 DD step 26231499 load imb.: force 22.7% Step Time Lambda 26231500 524630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18228e+03 1.23566e+04 3.32427e+01 6.99669e+01 -9.07191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52298e+04 -1.54323e+04 -1.25739e+05 3.13813e+04 -9.43579e+04 Temperature Pressure (bar) Constr. rmsd 3.00177e+02 -1.29359e+01 1.91809e-04 DD step 26231999 load imb.: force 19.4% Step Time Lambda 26232000 524640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14246e+03 1.20850e+04 1.81153e+01 6.87115e+01 -9.15191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48077e+04 -1.52736e+04 -1.26286e+05 3.15521e+04 -9.47340e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 -4.48011e+01 2.03174e-04 DD step 26232499 load imb.: force 21.4% Step Time Lambda 26232500 524650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08875e+03 1.22547e+04 4.20611e+01 6.13878e+01 -9.06956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49989e+04 -1.52504e+04 -1.25498e+05 3.16822e+04 -9.38158e+04 Temperature Pressure (bar) Constr. rmsd 3.03056e+02 -4.64184e+01 1.93225e-04 DD step 26232999 load imb.: force 20.6% Step Time Lambda 26233000 524660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92403e+03 1.20523e+04 2.48598e+01 5.54938e+01 -9.12130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46761e+04 -1.52008e+04 -1.26033e+05 3.12424e+04 -9.47908e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 1.59475e+01 1.86264e-04 DD step 26233499 load imb.: force 22.7% Step Time Lambda 26233500 524670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05617e+03 1.23244e+04 3.57616e+01 5.67845e+01 -9.13684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51284e+04 -1.52839e+04 -1.26308e+05 3.11386e+04 -9.51690e+04 Temperature Pressure (bar) Constr. rmsd 2.97855e+02 4.13852e+00 1.95768e-04 DD step 26233999 load imb.: force 21.0% Step Time Lambda 26234000 524680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21684e+03 1.22082e+04 2.20252e+01 5.91845e+01 -9.08031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44365e+04 -1.53739e+04 -1.25107e+05 3.16555e+04 -9.34517e+04 Temperature Pressure (bar) Constr. rmsd 3.02800e+02 -2.58245e+01 2.01074e-04 DD step 26234499 load imb.: force 21.9% Step Time Lambda 26234500 524690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26301e+03 1.23379e+04 3.18700e+01 6.43521e+01 -9.13592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54468e+04 -1.54229e+04 -1.26532e+05 3.14822e+04 -9.50496e+04 Temperature Pressure (bar) Constr. rmsd 3.01142e+02 4.44684e+00 2.07319e-04 DD step 26234999 load imb.: force 22.4% Step Time Lambda 26235000 524700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86803e+03 1.21185e+04 1.84877e+01 8.63618e+01 -9.08897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43849e+04 -1.51256e+04 -1.25309e+05 3.16592e+04 -9.36496e+04 Temperature Pressure (bar) Constr. rmsd 3.02836e+02 9.75620e+01 1.80693e-04 DD step 26235499 load imb.: force 23.2% Step Time Lambda 26235500 524710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98134e+03 1.23143e+04 2.64791e+01 4.07780e+01 -9.14556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45314e+04 -1.51198e+04 -1.25744e+05 3.13083e+04 -9.44357e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -2.79529e+01 2.01052e-04 DD step 26235999 load imb.: force 22.9% Step Time Lambda 26236000 524720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18515e+03 1.22691e+04 2.26705e+01 6.66346e+01 -9.17620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49326e+04 -1.52151e+04 -1.26366e+05 3.13028e+04 -9.50634e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 -6.63557e+01 1.87784e-04 DD step 26236499 load imb.: force 22.5% Step Time Lambda 26236500 524730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89302e+03 1.25774e+04 3.84394e+01 4.13074e+01 -9.07829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55666e+04 -1.53819e+04 -1.26181e+05 3.18105e+04 -9.43708e+04 Temperature Pressure (bar) Constr. rmsd 3.04283e+02 7.53763e+01 2.02157e-04 DD step 26236999 load imb.: force 17.9% Step Time Lambda 26237000 524740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13202e+03 1.22744e+04 3.81391e+01 4.82484e+01 -9.12140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48405e+04 -1.53041e+04 -1.25866e+05 3.11232e+04 -9.47426e+04 Temperature Pressure (bar) Constr. rmsd 2.97709e+02 1.44498e-01 1.90081e-04 DD step 26237499 load imb.: force 20.1% Step Time Lambda 26237500 524750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00869e+03 1.22204e+04 2.91317e+01 6.35784e+01 -9.08056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44269e+04 -1.51553e+04 -1.25066e+05 3.15831e+04 -9.34830e+04 Temperature Pressure (bar) Constr. rmsd 3.02107e+02 4.61841e+01 1.86313e-04 DD step 26237999 load imb.: force 19.7% Step Time Lambda 26238000 524760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16182e+03 1.20156e+04 3.11372e+01 6.57384e+01 -9.12651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53025e+04 -1.51612e+04 -1.26455e+05 3.13178e+04 -9.51367e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 -5.41887e+00 1.92561e-04 DD step 26238499 load imb.: force 18.1% Step Time Lambda 26238500 524770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01315e+03 1.20872e+04 3.70578e+01 6.64678e+01 -9.15411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46466e+04 -1.52541e+04 -1.26238e+05 3.13711e+04 -9.48667e+04 Temperature Pressure (bar) Constr. rmsd 3.00080e+02 4.69674e+01 1.98028e-04 DD step 26238999 load imb.: force 21.2% Step Time Lambda 26239000 524780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29267e+03 1.21261e+04 2.44919e+01 7.36234e+01 -9.15846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45917e+04 -1.52818e+04 -1.25941e+05 3.12932e+04 -9.46480e+04 Temperature Pressure (bar) Constr. rmsd 2.99334e+02 7.43197e+01 2.03583e-04 DD step 26239499 load imb.: force 17.6% Step Time Lambda 26239500 524790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01536e+03 1.20555e+04 3.38751e+01 6.96416e+01 -9.14109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41015e+04 -1.51938e+04 -1.25532e+05 3.10727e+04 -9.44590e+04 Temperature Pressure (bar) Constr. rmsd 2.97226e+02 1.02404e+01 1.96190e-04 DD step 26239999 load imb.: force 20.2% Step Time Lambda 26240000 524800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98934e+03 1.21957e+04 2.79530e+01 4.97869e+01 -9.08828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50498e+04 -1.52827e+04 -1.25952e+05 3.11979e+04 -9.47546e+04 Temperature Pressure (bar) Constr. rmsd 2.98423e+02 5.44688e+01 1.88218e-04 DD step 26240499 load imb.: force 20.4% Step Time Lambda 26240500 524810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90023e+03 1.21848e+04 3.68686e+01 5.49162e+01 -9.06538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53686e+04 -1.52023e+04 -1.26048e+05 3.12693e+04 -9.47786e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 -6.74358e+00 1.82707e-04 DD step 26240999 load imb.: force 20.7% Step Time Lambda 26241000 524820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93836e+03 1.24389e+04 2.27238e+01 7.86467e+01 -9.13795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53639e+04 -1.53017e+04 -1.26566e+05 3.12855e+04 -9.52809e+04 Temperature Pressure (bar) Constr. rmsd 2.99261e+02 -5.50774e+01 1.96847e-04 DD step 26241499 load imb.: force 22.0% Step Time Lambda 26241500 524830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96011e+03 1.22304e+04 2.73594e+01 5.04098e+01 -9.14318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46597e+04 -1.51842e+04 -1.26007e+05 3.13750e+04 -9.46325e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 -6.34412e+01 1.97963e-04 DD step 26241999 load imb.: force 19.9% Step Time Lambda 26242000 524840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22393e+03 1.22035e+04 3.63369e+01 6.51541e+01 -9.07568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44141e+04 -1.51716e+04 -1.24813e+05 3.12502e+04 -9.35632e+04 Temperature Pressure (bar) Constr. rmsd 2.98924e+02 -1.91811e+01 2.01089e-04 DD step 26242499 load imb.: force 27.5% Step Time Lambda 26242500 524850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13951e+03 1.21198e+04 2.25002e+01 6.93659e+01 -9.14724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42322e+04 -1.50809e+04 -1.25434e+05 3.10286e+04 -9.44057e+04 Temperature Pressure (bar) Constr. rmsd 2.96804e+02 3.20382e+01 1.87691e-04 DD step 26242999 load imb.: force 27.8% Step Time Lambda 26243000 524860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94261e+03 1.21875e+04 3.61458e+01 8.75926e+01 -9.11281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45645e+04 -1.52553e+04 -1.25694e+05 3.11819e+04 -9.45122e+04 Temperature Pressure (bar) Constr. rmsd 2.98270e+02 -2.57068e+01 1.90805e-04 DD step 26243499 load imb.: force 22.1% Step Time Lambda 26243500 524870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30660e+03 1.22618e+04 1.89616e+01 6.13000e+01 -9.09897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50587e+04 -1.52484e+04 -1.25648e+05 3.17342e+04 -9.39140e+04 Temperature Pressure (bar) Constr. rmsd 3.03553e+02 1.64805e+01 1.97641e-04 DD step 26243999 load imb.: force 21.2% Step Time Lambda 26244000 524880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04108e+03 1.20200e+04 1.66093e+01 6.32119e+01 -9.13699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43237e+04 -1.51580e+04 -1.25711e+05 3.13311e+04 -9.43797e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 5.19701e+01 1.92182e-04 DD step 26244499 load imb.: force 21.8% Step Time Lambda 26244500 524890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12654e+03 1.21280e+04 3.49403e+01 6.21871e+01 -9.18264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42147e+04 -1.53252e+04 -1.26015e+05 3.14708e+04 -9.45438e+04 Temperature Pressure (bar) Constr. rmsd 3.01034e+02 8.22595e+01 2.01442e-04 DD step 26244999 load imb.: force 22.8% Step Time Lambda 26245000 524900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12498e+03 1.20792e+04 1.21954e+01 4.14652e+01 -9.13308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44792e+04 -1.53153e+04 -1.25867e+05 3.11561e+04 -9.47112e+04 Temperature Pressure (bar) Constr. rmsd 2.98024e+02 5.75593e+01 2.04192e-04 DD step 26245499 load imb.: force 21.6% Step Time Lambda 26245500 524910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10056e+03 1.21160e+04 2.72162e+01 5.09885e+01 -9.10751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49456e+04 -1.53281e+04 -1.26054e+05 3.10809e+04 -9.49731e+04 Temperature Pressure (bar) Constr. rmsd 2.97304e+02 -7.43257e+00 1.92432e-04 DD step 26245999 load imb.: force 22.8% Step Time Lambda 26246000 524920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02536e+03 1.24356e+04 2.20110e+01 4.95378e+01 -9.11188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50210e+04 -1.52642e+04 -1.25871e+05 3.13245e+04 -9.45469e+04 Temperature Pressure (bar) Constr. rmsd 2.99634e+02 -4.42544e+01 1.96821e-04 DD step 26246499 load imb.: force 21.2% Step Time Lambda 26246500 524930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90616e+03 1.22521e+04 3.18234e+01 5.12654e+01 -9.12804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44441e+04 -1.51308e+04 -1.25614e+05 3.13412e+04 -9.42728e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 4.92265e+01 1.96118e-04 DD step 26246999 load imb.: force 21.1% Step Time Lambda 26247000 524940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87509e+03 1.21249e+04 4.18587e+01 9.06008e+01 -9.14935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42655e+04 -1.50760e+04 -1.25703e+05 3.12143e+04 -9.44883e+04 Temperature Pressure (bar) Constr. rmsd 2.98580e+02 6.50269e+01 1.93359e-04 DD step 26247499 load imb.: force 21.4% Step Time Lambda 26247500 524950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18894e+03 1.22472e+04 2.71614e+01 3.82537e+01 -9.10244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50800e+04 -1.52185e+04 -1.25821e+05 3.16381e+04 -9.41832e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 3.49564e+01 2.07791e-04 DD step 26247999 load imb.: force 19.7% Step Time Lambda 26248000 524960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06672e+03 1.22991e+04 2.50630e+01 5.90874e+01 -9.16135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51716e+04 -1.51949e+04 -1.26530e+05 3.14720e+04 -9.50580e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 5.46687e+01 1.96227e-04 DD step 26248499 load imb.: force 21.4% Step Time Lambda 26248500 524970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05232e+03 1.21448e+04 2.93521e+01 7.37914e+01 -9.14094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45388e+04 -1.52298e+04 -1.25878e+05 3.09167e+04 -9.49610e+04 Temperature Pressure (bar) Constr. rmsd 2.95733e+02 -1.20978e+01 1.84779e-04 DD step 26248999 load imb.: force 23.3% Step Time Lambda 26249000 524980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20847e+03 1.20961e+04 2.44065e+01 6.17591e+01 -9.14506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46163e+04 -1.52356e+04 -1.25912e+05 3.15291e+04 -9.43826e+04 Temperature Pressure (bar) Constr. rmsd 3.01592e+02 -1.79682e+01 1.91792e-04 DD step 26249499 load imb.: force 20.1% Step Time Lambda 26249500 524990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92140e+03 1.23675e+04 3.21757e+01 6.98930e+01 -9.07196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49310e+04 -1.53180e+04 -1.25578e+05 3.12880e+04 -9.42895e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 -7.28893e+01 1.84465e-04 DD step 26249999 load imb.: force 21.4% Step Time Lambda 26250000 525000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14975e+03 1.21718e+04 2.79804e+01 7.62110e+01 -9.15689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45540e+04 -1.52179e+04 -1.25915e+05 3.18254e+04 -9.40896e+04 Temperature Pressure (bar) Constr. rmsd 3.04426e+02 -6.65790e+01 1.97896e-04 DD step 26250499 load imb.: force 20.8% Step Time Lambda 26250500 525010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01040e+03 1.23664e+04 2.78740e+01 5.29923e+01 -9.15240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48776e+04 -1.53478e+04 -1.26292e+05 3.14246e+04 -9.48671e+04 Temperature Pressure (bar) Constr. rmsd 3.00591e+02 -5.50094e+01 2.02043e-04 DD step 26250999 load imb.: force 20.7% Step Time Lambda 26251000 525020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27649e+03 1.21450e+04 2.96294e+01 6.42911e+01 -9.11307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47116e+04 -1.51652e+04 -1.25492e+05 3.17406e+04 -9.37515e+04 Temperature Pressure (bar) Constr. rmsd 3.03614e+02 -2.24963e+01 1.94492e-04 DD step 26251499 load imb.: force 21.7% Step Time Lambda 26251500 525030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07185e+03 1.22734e+04 3.58960e+01 4.94105e+01 -9.17888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45448e+04 -1.52586e+04 -1.26162e+05 3.11969e+04 -9.49648e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 1.86103e+01 1.95942e-04 DD step 26251999 load imb.: force 19.8% Step Time Lambda 26252000 525040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02925e+03 1.22032e+04 3.03885e+01 4.08640e+01 -9.17183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46341e+04 -1.51888e+04 -1.26238e+05 3.11441e+04 -9.50935e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 -4.04559e+01 2.03703e-04 DD step 26252499 load imb.: force 26.7% Step Time Lambda 26252500 525050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27549e+03 1.23583e+04 2.99779e+01 7.52555e+01 -9.14683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49740e+04 -1.54666e+04 -1.26170e+05 3.14302e+04 -9.47397e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 -4.05602e+01 2.03476e-04 DD step 26252999 load imb.: force 21.5% Step Time Lambda 26253000 525060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17910e+03 1.20945e+04 3.55862e+01 6.08043e+01 -9.14309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42981e+04 -1.51910e+04 -1.25550e+05 3.12470e+04 -9.43029e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 7.39068e+01 1.99846e-04 DD step 26253499 load imb.: force 19.1% Step Time Lambda 26253500 525070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90157e+03 1.22461e+04 3.74092e+01 4.56264e+01 -9.19577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42252e+04 -1.51941e+04 -1.26146e+05 3.12434e+04 -9.49030e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 -8.05170e+01 1.84190e-04 DD step 26253999 load imb.: force 21.0% Step Time Lambda 26254000 525080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10445e+03 1.24776e+04 2.49344e+01 6.06628e+01 -9.11212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54046e+04 -1.54934e+04 -1.26352e+05 3.12246e+04 -9.51270e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 -5.07986e+01 1.89371e-04 DD step 26254499 load imb.: force 24.8% Step Time Lambda 26254500 525090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30187e+03 1.22867e+04 2.59351e+01 5.47915e+01 -9.12238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50708e+04 -1.52967e+04 -1.25922e+05 3.09993e+04 -9.49226e+04 Temperature Pressure (bar) Constr. rmsd 2.96523e+02 -7.36770e+00 1.92093e-04 DD step 26254999 load imb.: force 21.1% Step Time Lambda 26255000 525100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18129e+03 1.20870e+04 2.11501e+01 5.73793e+01 -9.13271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47388e+04 -1.52066e+04 -1.25926e+05 3.19166e+04 -9.40090e+04 Temperature Pressure (bar) Constr. rmsd 3.05298e+02 3.46400e+01 2.05675e-04 DD step 26255499 load imb.: force 19.1% Step Time Lambda 26255500 525110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16682e+03 1.22802e+04 2.29669e+01 7.23215e+01 -9.15784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45392e+04 -1.52850e+04 -1.25860e+05 3.14128e+04 -9.44474e+04 Temperature Pressure (bar) Constr. rmsd 3.00479e+02 -1.82031e+01 1.97084e-04 DD step 26255999 load imb.: force 22.0% Step Time Lambda 26256000 525120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30541e+03 1.21599e+04 1.42390e+01 5.13591e+01 -9.15156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47565e+04 -1.51685e+04 -1.25910e+05 3.12752e+04 -9.46346e+04 Temperature Pressure (bar) Constr. rmsd 2.99162e+02 5.26048e+01 2.03197e-04 DD step 26256499 load imb.: force 21.4% Step Time Lambda 26256500 525130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20129e+03 1.23884e+04 2.68622e+01 6.49185e+01 -9.11746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48869e+04 -1.53438e+04 -1.25724e+05 3.12118e+04 -9.45120e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 1.15341e+01 1.88785e-04 DD step 26256999 load imb.: force 18.1% Step Time Lambda 26257000 525140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32040e+03 1.19263e+04 2.73392e+01 6.87993e+01 -9.14486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46139e+04 -1.52834e+04 -1.26003e+05 3.09984e+04 -9.50047e+04 Temperature Pressure (bar) Constr. rmsd 2.96514e+02 2.62822e+01 1.89958e-04 DD step 26257499 load imb.: force 23.4% Step Time Lambda 26257500 525150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93782e+03 1.22592e+04 2.93316e+01 6.55044e+01 -9.08815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45059e+04 -1.51542e+04 -1.25250e+05 3.13354e+04 -9.39143e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 1.91732e+01 1.92712e-04 DD step 26257999 load imb.: force 21.6% Step Time Lambda 26258000 525160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94665e+03 1.20668e+04 2.58730e+01 6.26534e+01 -9.12016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36864e+04 -1.51294e+04 -1.24915e+05 3.13305e+04 -9.35849e+04 Temperature Pressure (bar) Constr. rmsd 2.99691e+02 1.05793e+01 1.92121e-04 DD step 26258499 load imb.: force 20.6% Step Time Lambda 26258500 525170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07471e+03 1.22932e+04 1.75691e+01 8.22862e+01 -9.13585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45833e+04 -1.53080e+04 -1.25782e+05 3.15105e+04 -9.42717e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 -8.11192e+01 1.97278e-04 DD step 26258999 load imb.: force 21.3% Step Time Lambda 26259000 525180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83531e+03 1.20415e+04 3.47024e+01 5.76611e+01 -9.12479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42584e+04 -1.50659e+04 -1.25603e+05 3.13096e+04 -9.42934e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 -2.63139e+01 1.83657e-04 DD step 26259499 load imb.: force 24.4% Step Time Lambda 26259500 525190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15412e+03 1.23373e+04 2.82161e+01 7.27186e+01 -9.06004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45659e+04 -1.52111e+04 -1.24785e+05 3.12618e+04 -9.35232e+04 Temperature Pressure (bar) Constr. rmsd 2.99034e+02 -7.43170e+01 2.03150e-04 DD step 26259999 load imb.: force 20.4% Step Time Lambda 26260000 525200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12104e+03 1.22789e+04 2.34524e+01 5.25771e+01 -9.08870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48606e+04 -1.53514e+04 -1.25623e+05 3.10623e+04 -9.45608e+04 Temperature Pressure (bar) Constr. rmsd 2.97126e+02 -6.22932e+01 1.97080e-04 DD step 26260499 load imb.: force 23.5% Step Time Lambda 26260500 525210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05211e+03 1.20476e+04 3.07312e+01 9.41410e+01 -9.12742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45419e+04 -1.52372e+04 -1.25829e+05 3.14478e+04 -9.43810e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 5.26680e+01 2.01671e-04 DD step 26260999 load imb.: force 21.7% Step Time Lambda 26261000 525220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18161e+03 1.22249e+04 2.74319e+01 3.25598e+01 -9.02659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44314e+04 -1.53277e+04 -1.24559e+05 3.16295e+04 -9.29290e+04 Temperature Pressure (bar) Constr. rmsd 3.02552e+02 3.84382e+00 1.95376e-04 DD step 26261499 load imb.: force 22.1% Step Time Lambda 26261500 525230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06220e+03 1.22124e+04 2.56030e+01 6.69379e+01 -9.07779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46532e+04 -1.53549e+04 -1.25419e+05 3.13499e+04 -9.40690e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 4.99965e+00 1.81895e-04 DD step 26261999 load imb.: force 20.2% Step Time Lambda 26262000 525240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06201e+03 1.20652e+04 2.62880e+01 4.80406e+01 -9.07441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46596e+04 -1.51426e+04 -1.25345e+05 3.12440e+04 -9.41009e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 4.63740e+01 1.93235e-04 DD step 26262499 load imb.: force 20.0% Step Time Lambda 26262500 525250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95563e+03 1.23744e+04 3.25255e+01 7.75907e+01 -9.09482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50779e+04 -1.52600e+04 -1.25846e+05 3.14461e+04 -9.43999e+04 Temperature Pressure (bar) Constr. rmsd 3.00797e+02 2.46566e+01 1.98529e-04 DD step 26262999 load imb.: force 20.1% Step Time Lambda 26263000 525260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15998e+03 1.22076e+04 1.53513e+01 6.46631e+01 -9.12850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43702e+04 -1.52775e+04 -1.25485e+05 3.11299e+04 -9.43553e+04 Temperature Pressure (bar) Constr. rmsd 2.97772e+02 -6.58206e+01 1.99309e-04 DD step 26263499 load imb.: force 19.9% Step Time Lambda 26263500 525270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17682e+03 1.20024e+04 1.98208e+01 5.58792e+01 -9.09213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46778e+04 -1.52098e+04 -1.25554e+05 3.14038e+04 -9.41501e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 5.05365e+01 1.89944e-04 DD step 26263999 load imb.: force 19.6% Step Time Lambda 26264000 525280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93527e+03 1.22395e+04 3.80213e+01 8.66134e+01 -9.07704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52550e+04 -1.53421e+04 -1.26068e+05 3.14044e+04 -9.46637e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 -3.06823e+01 2.03476e-04 DD step 26264499 load imb.: force 20.5% Step Time Lambda 26264500 525290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36518e+03 1.22707e+04 2.99230e+01 5.65271e+01 -9.16036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43154e+04 -1.54166e+04 -1.25613e+05 3.11601e+04 -9.44532e+04 Temperature Pressure (bar) Constr. rmsd 2.98061e+02 -1.68054e+01 2.00320e-04 DD step 26264999 load imb.: force 18.0% Step Time Lambda 26265000 525300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06722e+03 1.22300e+04 3.89670e+01 5.95331e+01 -9.06373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47190e+04 -1.52452e+04 -1.25206e+05 3.12285e+04 -9.39772e+04 Temperature Pressure (bar) Constr. rmsd 2.98716e+02 -9.76474e+01 2.02536e-04 DD step 26265499 load imb.: force 20.9% Step Time Lambda 26265500 525310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09364e+03 1.21772e+04 2.60884e+01 6.97394e+01 -9.09519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51740e+04 -1.54491e+04 -1.26208e+05 3.15635e+04 -9.46449e+04 Temperature Pressure (bar) Constr. rmsd 3.01920e+02 7.03990e+01 1.88741e-04 DD step 26265999 load imb.: force 18.7% Step Time Lambda 26266000 525320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22113e+03 1.20921e+04 2.49315e+01 7.98354e+01 -9.11901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47713e+04 -1.52484e+04 -1.25792e+05 3.15928e+04 -9.41991e+04 Temperature Pressure (bar) Constr. rmsd 3.02200e+02 7.00093e+01 1.99241e-04 DD step 26266499 load imb.: force 17.1% Step Time Lambda 26266500 525330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01574e+03 1.23448e+04 1.87652e+01 6.24641e+01 -9.12897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52022e+04 -1.52167e+04 -1.26267e+05 3.10658e+04 -9.52011e+04 Temperature Pressure (bar) Constr. rmsd 2.97159e+02 -8.61937e+00 1.97900e-04 DD step 26266999 load imb.: force 20.9% Step Time Lambda 26267000 525340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25710e+03 1.22154e+04 3.42736e+01 6.65447e+01 -9.16669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43588e+04 -1.54120e+04 -1.25864e+05 3.10870e+04 -9.47774e+04 Temperature Pressure (bar) Constr. rmsd 2.97363e+02 -6.60935e+01 1.97351e-04 DD step 26267499 load imb.: force 18.2% Step Time Lambda 26267500 525350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10141e+03 1.22939e+04 2.47494e+01 5.01385e+01 -9.11967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50597e+04 -1.53166e+04 -1.26103e+05 3.17779e+04 -9.43249e+04 Temperature Pressure (bar) Constr. rmsd 3.03971e+02 5.09912e+01 2.08219e-04 DD step 26267999 load imb.: force 20.6% Step Time Lambda 26268000 525360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07494e+03 1.21448e+04 2.37490e+01 7.39714e+01 -9.15348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47925e+04 -1.53327e+04 -1.26343e+05 3.10985e+04 -9.52440e+04 Temperature Pressure (bar) Constr. rmsd 2.97472e+02 -4.64937e+01 1.89652e-04 DD step 26268499 load imb.: force 18.2% Step Time Lambda 26268500 525370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86675e+03 1.22132e+04 2.99214e+01 5.48842e+01 -9.16480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48647e+04 -1.52371e+04 -1.26585e+05 3.14351e+04 -9.51498e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 -5.09283e+01 1.90771e-04 DD step 26268999 load imb.: force 20.0% Step Time Lambda 26269000 525380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18045e+03 1.24357e+04 1.92597e+01 6.04116e+01 -9.12040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52043e+04 -1.54688e+04 -1.26181e+05 3.11760e+04 -9.50054e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 5.81514e+01 1.93545e-04 DD step 26269499 load imb.: force 21.8% Step Time Lambda 26269500 525390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19254e+03 1.23023e+04 2.52076e+01 5.88644e+01 -9.08807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51087e+04 -1.52611e+04 -1.25672e+05 3.10314e+04 -9.46402e+04 Temperature Pressure (bar) Constr. rmsd 2.96830e+02 5.31095e+01 1.85672e-04 DD step 26269999 load imb.: force 20.3% Step Time Lambda 26270000 525400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04080e+03 1.21214e+04 2.89131e+01 4.62599e+01 -9.08588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43679e+04 -1.51462e+04 -1.25136e+05 3.12700e+04 -9.38655e+04 Temperature Pressure (bar) Constr. rmsd 2.99113e+02 -9.82758e+01 1.96799e-04 DD step 26270499 load imb.: force 18.5% Step Time Lambda 26270500 525410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97159e+03 1.18973e+04 2.15607e+01 4.33891e+01 -9.17102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39033e+04 -1.50349e+04 -1.25715e+05 3.17046e+04 -9.40099e+04 Temperature Pressure (bar) Constr. rmsd 3.03270e+02 -7.33868e+01 2.02969e-04 DD step 26270999 load imb.: force 19.6% Step Time Lambda 26271000 525420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08105e+03 1.22609e+04 3.66267e+01 6.59716e+01 -9.16057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48335e+04 -1.52895e+04 -1.26284e+05 3.16312e+04 -9.46530e+04 Temperature Pressure (bar) Constr. rmsd 3.02568e+02 -1.62108e+01 1.97430e-04 DD step 26271499 load imb.: force 21.0% Step Time Lambda 26271500 525430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22511e+03 1.21953e+04 2.52144e+01 5.45699e+01 -9.08787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46964e+04 -1.54121e+04 -1.25487e+05 3.11450e+04 -9.43420e+04 Temperature Pressure (bar) Constr. rmsd 2.97917e+02 4.53413e+01 1.94542e-04 DD step 26271999 load imb.: force 20.9% Step Time Lambda 26272000 525440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11719e+03 1.23794e+04 4.71697e+01 4.29722e+01 -9.11582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50883e+04 -1.54429e+04 -1.26103e+05 3.13663e+04 -9.47365e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 -3.19082e+01 1.88445e-04 DD step 26272499 load imb.: force 22.3% Step Time Lambda 26272500 525450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20536e+03 1.24523e+04 3.32545e+01 7.01827e+01 -9.13679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53496e+04 -1.53643e+04 -1.26321e+05 3.17316e+04 -9.45890e+04 Temperature Pressure (bar) Constr. rmsd 3.03529e+02 -1.42837e+01 1.92278e-04 DD step 26272999 load imb.: force 26.0% Step Time Lambda 26273000 525460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13890e+03 1.23303e+04 3.81035e+01 4.17029e+01 -9.11108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45915e+04 -1.53276e+04 -1.25481e+05 3.16982e+04 -9.37826e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 -4.99199e+01 2.00022e-04 DD step 26273499 load imb.: force 21.2% Step Time Lambda 26273500 525470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05005e+03 1.21925e+04 4.08699e+01 7.20652e+01 -9.13059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44463e+04 -1.51355e+04 -1.25532e+05 3.11815e+04 -9.43507e+04 Temperature Pressure (bar) Constr. rmsd 2.98267e+02 -3.26685e+01 1.99756e-04 DD step 26273999 load imb.: force 22.9% Step Time Lambda 26274000 525480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87403e+03 1.21368e+04 4.69441e+01 6.35147e+01 -9.09431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43620e+04 -1.50819e+04 -1.25266e+05 3.15948e+04 -9.36709e+04 Temperature Pressure (bar) Constr. rmsd 3.02220e+02 -3.86398e+01 1.93197e-04 DD step 26274499 load imb.: force 22.9% Step Time Lambda 26274500 525490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09224e+03 1.22576e+04 2.10732e+01 7.27062e+01 -9.11366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46734e+04 -1.53142e+04 -1.25680e+05 3.13532e+04 -9.43272e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 2.68142e+01 1.96978e-04 DD step 26274999 load imb.: force 20.6% Step Time Lambda 26275000 525500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19041e+03 1.20945e+04 2.58679e+01 4.78359e+01 -9.17291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48361e+04 -1.53368e+04 -1.26543e+05 3.09166e+04 -9.56267e+04 Temperature Pressure (bar) Constr. rmsd 2.95733e+02 8.12312e+01 1.90309e-04 DD step 26275499 load imb.: force 24.2% Step Time Lambda 26275500 525510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05708e+03 1.21355e+04 3.23693e+01 4.84346e+01 -9.07692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48591e+04 -1.51892e+04 -1.25544e+05 3.10953e+04 -9.44489e+04 Temperature Pressure (bar) Constr. rmsd 2.97441e+02 -7.45645e+00 1.88956e-04 DD step 26275999 load imb.: force 23.8% Step Time Lambda 26276000 525520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18276e+03 1.21534e+04 2.02314e+01 4.43372e+01 -9.05656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47126e+04 -1.52919e+04 -1.25169e+05 3.10078e+04 -9.41616e+04 Temperature Pressure (bar) Constr. rmsd 2.96605e+02 5.90202e+01 1.88498e-04 DD step 26276499 load imb.: force 19.9% Step Time Lambda 26276500 525530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04801e+03 1.22947e+04 3.67691e+01 4.55344e+01 -9.10220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48752e+04 -1.52329e+04 -1.25705e+05 3.10763e+04 -9.46287e+04 Temperature Pressure (bar) Constr. rmsd 2.97260e+02 -1.04181e+02 1.92784e-04 DD step 26276999 load imb.: force 25.7% Step Time Lambda 26277000 525540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19386e+03 1.20923e+04 2.47762e+01 6.53854e+01 -9.13311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49446e+04 -1.53311e+04 -1.26230e+05 3.14370e+04 -9.47934e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 -3.99308e+01 2.01951e-04 DD step 26277499 load imb.: force 22.0% Step Time Lambda 26277500 525550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06191e+03 1.22369e+04 2.74188e+01 5.24994e+01 -9.14586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47584e+04 -1.52868e+04 -1.26125e+05 3.14158e+04 -9.47092e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 1.17522e+02 2.06440e-04 DD step 26277999 load imb.: force 23.5% Step Time Lambda 26278000 525560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13658e+03 1.22098e+04 2.25580e+01 5.96859e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51608e+04 -1.52596e+04 -1.26222e+05 3.15235e+04 -9.46987e+04 Temperature Pressure (bar) Constr. rmsd 3.01538e+02 8.40699e+01 2.04587e-04 DD step 26278499 load imb.: force 20.8% Step Time Lambda 26278500 525570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07763e+03 1.21527e+04 3.65462e+01 6.68719e+01 -9.09437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51045e+04 -1.53636e+04 -1.26078e+05 3.12497e+04 -9.48283e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 -1.60625e+01 2.00664e-04 DD step 26278999 load imb.: force 19.6% Step Time Lambda 26279000 525580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06803e+03 1.22878e+04 2.11491e+01 6.00136e+01 -9.07265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48945e+04 -1.54557e+04 -1.25640e+05 3.15983e+04 -9.40414e+04 Temperature Pressure (bar) Constr. rmsd 3.02253e+02 6.39771e+01 2.08986e-04 DD step 26279499 load imb.: force 25.4% Step Time Lambda 26279500 525590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00886e+03 1.22030e+04 2.91985e+01 6.88603e+01 -9.07991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49156e+04 -1.53160e+04 -1.25721e+05 3.17096e+04 -9.40112e+04 Temperature Pressure (bar) Constr. rmsd 3.03317e+02 -4.48634e+01 1.93885e-04 DD step 26279999 load imb.: force 23.2% Step Time Lambda 26280000 525600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95225e+03 1.22036e+04 3.13839e+01 4.90010e+01 -9.10322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43647e+04 -1.53195e+04 -1.25480e+05 3.18790e+04 -9.36012e+04 Temperature Pressure (bar) Constr. rmsd 3.04938e+02 9.58915e+01 2.06499e-04 DD step 26280499 load imb.: force 18.1% Step Time Lambda 26280500 525610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18014e+03 1.25124e+04 3.13231e+01 5.68033e+01 -9.07348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52621e+04 -1.53865e+04 -1.25603e+05 3.18547e+04 -9.37480e+04 Temperature Pressure (bar) Constr. rmsd 3.04706e+02 5.12574e+01 2.08468e-04 DD step 26280999 load imb.: force 21.6% Step Time Lambda 26281000 525620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05762e+03 1.25801e+04 3.46074e+01 6.75304e+01 -9.09815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45705e+04 -1.52796e+04 -1.25092e+05 3.13600e+04 -9.37318e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 -1.37237e+02 1.96365e-04 DD step 26281499 load imb.: force 22.7% Step Time Lambda 26281500 525630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96000e+03 1.21495e+04 3.50804e+01 6.35021e+01 -9.08744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49072e+04 -1.54031e+04 -1.25977e+05 3.10627e+04 -9.49139e+04 Temperature Pressure (bar) Constr. rmsd 2.97130e+02 3.88670e+01 1.90916e-04 DD step 26281999 load imb.: force 26.3% Step Time Lambda 26282000 525640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17820e+03 1.21570e+04 2.52231e+01 5.77442e+01 -9.12316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43782e+04 -1.52437e+04 -1.25435e+05 3.09303e+04 -9.45049e+04 Temperature Pressure (bar) Constr. rmsd 2.95864e+02 -7.12235e+00 1.87614e-04 DD step 26282499 load imb.: force 23.0% Step Time Lambda 26282500 525650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02532e+03 1.22404e+04 2.67258e+01 5.63363e+01 -9.12724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50880e+04 -1.51503e+04 -1.26162e+05 3.18723e+04 -9.42896e+04 Temperature Pressure (bar) Constr. rmsd 3.04874e+02 1.37834e+01 1.99007e-04 DD step 26282999 load imb.: force 20.5% Step Time Lambda 26283000 525660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00492e+03 1.25078e+04 3.28304e+01 6.11451e+01 -9.08331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45457e+04 -1.52217e+04 -1.24994e+05 3.17929e+04 -9.32009e+04 Temperature Pressure (bar) Constr. rmsd 3.04115e+02 8.86749e+01 2.04127e-04 DD step 26283499 load imb.: force 22.6% Step Time Lambda 26283500 525670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14750e+03 1.24038e+04 2.74523e+01 5.67675e+01 -9.10961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51390e+04 -1.54030e+04 -1.26003e+05 3.18058e+04 -9.41968e+04 Temperature Pressure (bar) Constr. rmsd 3.04238e+02 2.80107e+01 1.96801e-04 DD step 26283999 load imb.: force 24.9% Step Time Lambda 26284000 525680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09594e+03 1.23025e+04 5.36506e+01 5.31195e+01 -9.12943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49535e+04 -1.53428e+04 -1.26085e+05 3.15207e+04 -9.45646e+04 Temperature Pressure (bar) Constr. rmsd 3.01511e+02 -4.22047e+01 1.89270e-04 DD step 26284499 load imb.: force 19.8% Step Time Lambda 26284500 525690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99022e+03 1.22197e+04 3.02113e+01 8.32762e+01 -9.12023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39300e+04 -1.52181e+04 -1.25027e+05 3.12711e+04 -9.37558e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 -3.57250e+01 1.95019e-04 DD step 26284999 load imb.: force 21.6% Step Time Lambda 26285000 525700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12359e+03 1.23254e+04 2.94747e+01 7.13764e+01 -9.12117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41561e+04 -1.53398e+04 -1.25158e+05 3.10558e+04 -9.41021e+04 Temperature Pressure (bar) Constr. rmsd 2.97064e+02 -9.27191e+01 1.87691e-04 DD step 26285499 load imb.: force 22.9% Step Time Lambda 26285500 525710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18640e+03 1.20864e+04 1.61905e+01 6.53632e+01 -9.08227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42547e+04 -1.53049e+04 -1.25028e+05 3.18027e+04 -9.32252e+04 Temperature Pressure (bar) Constr. rmsd 3.04208e+02 -2.68226e+01 1.95623e-04 DD step 26285999 load imb.: force 23.8% Step Time Lambda 26286000 525720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81826e+03 1.22851e+04 3.34445e+01 5.51120e+01 -9.10416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50122e+04 -1.52094e+04 -1.26071e+05 3.15467e+04 -9.45246e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 -3.41349e+01 1.99574e-04 DD step 26286499 load imb.: force 23.7% Step Time Lambda 26286500 525730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16082e+03 1.20790e+04 3.44091e+01 6.55074e+01 -9.13078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41945e+04 -1.52147e+04 -1.25377e+05 3.14091e+04 -9.39682e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 -1.33505e+01 1.91473e-04 DD step 26286999 load imb.: force 19.6% Step Time Lambda 26287000 525740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12757e+03 1.19335e+04 1.91651e+01 6.56673e+01 -9.09199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43537e+04 -1.51110e+04 -1.25239e+05 3.11591e+04 -9.40797e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 4.08793e+01 1.97667e-04 DD step 26287499 load imb.: force 19.2% Step Time Lambda 26287500 525750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02126e+03 1.20361e+04 3.54613e+01 4.20991e+01 -9.11701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51868e+04 -1.52819e+04 -1.26504e+05 3.11031e+04 -9.54007e+04 Temperature Pressure (bar) Constr. rmsd 2.97516e+02 1.11386e+02 2.00181e-04 DD step 26287999 load imb.: force 20.9% Step Time Lambda 26288000 525760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10025e+03 1.21981e+04 2.69031e+01 6.72287e+01 -9.07830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51293e+04 -1.54295e+04 -1.25949e+05 3.14188e+04 -9.45305e+04 Temperature Pressure (bar) Constr. rmsd 3.00536e+02 7.82507e+00 1.98987e-04 DD step 26288499 load imb.: force 24.8% Step Time Lambda 26288500 525770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12559e+03 1.23019e+04 3.50159e+01 7.26901e+01 -9.15265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47193e+04 -1.53364e+04 -1.26047e+05 3.06355e+04 -9.54114e+04 Temperature Pressure (bar) Constr. rmsd 2.93044e+02 -4.54360e+01 1.88033e-04 DD step 26288999 load imb.: force 19.6% Step Time Lambda 26289000 525780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18239e+03 1.23420e+04 3.31259e+01 5.99590e+01 -9.15084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53578e+04 -1.52342e+04 -1.26483e+05 3.10667e+04 -9.54162e+04 Temperature Pressure (bar) Constr. rmsd 2.97168e+02 3.35937e+01 1.93400e-04 DD step 26289499 load imb.: force 20.2% Step Time Lambda 26289500 525790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01398e+03 1.22591e+04 2.31887e+01 6.31237e+01 -9.10102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46862e+04 -1.53239e+04 -1.25661e+05 3.13866e+04 -9.42743e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 -3.74658e+01 1.87874e-04 DD step 26289999 load imb.: force 23.8% Step Time Lambda 26290000 525800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09583e+03 1.22546e+04 3.15706e+01 6.92438e+01 -9.07419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49660e+04 -1.52351e+04 -1.25492e+05 3.21868e+04 -9.33049e+04 Temperature Pressure (bar) Constr. rmsd 3.07882e+02 -8.33637e-01 2.08940e-04 DD step 26290499 load imb.: force 22.6% Step Time Lambda 26290500 525810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93659e+03 1.22959e+04 3.30117e+01 6.72723e+01 -9.14072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45952e+04 -1.51431e+04 -1.25813e+05 3.13636e+04 -9.44490e+04 Temperature Pressure (bar) Constr. rmsd 3.00008e+02 -1.53424e+01 1.98015e-04 DD step 26290999 load imb.: force 24.9% Step Time Lambda 26291000 525820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02096e+03 1.23512e+04 2.98726e+01 7.29489e+01 -9.09626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45943e+04 -1.53023e+04 -1.25384e+05 3.13763e+04 -9.40080e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 -8.26003e+01 1.93765e-04 DD step 26291499 load imb.: force 20.4% Step Time Lambda 26291500 525830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12138e+03 1.25314e+04 2.89384e+01 5.99344e+01 -9.06453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49102e+04 -1.52996e+04 -1.25113e+05 3.14469e+04 -9.36665e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 3.18843e+01 2.05057e-04 DD step 26291999 load imb.: force 23.4% Step Time Lambda 26292000 525840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22950e+03 1.22340e+04 3.34585e+01 6.17008e+01 -9.09635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49265e+04 -1.52986e+04 -1.25630e+05 3.16500e+04 -9.39800e+04 Temperature Pressure (bar) Constr. rmsd 3.02747e+02 2.48493e+01 1.90487e-04 DD step 26292499 load imb.: force 17.7% Step Time Lambda 26292500 525850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19330e+03 1.22290e+04 3.51233e+01 8.91521e+01 -9.10129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45411e+04 -1.52179e+04 -1.25225e+05 3.11711e+04 -9.40542e+04 Temperature Pressure (bar) Constr. rmsd 2.98166e+02 -5.53270e+01 1.87195e-04 DD step 26292999 load imb.: force 22.6% Step Time Lambda 26293000 525860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07619e+03 1.21963e+04 2.92636e+01 7.71986e+01 -9.14609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38475e+04 -1.51559e+04 -1.25085e+05 3.18309e+04 -9.32543e+04 Temperature Pressure (bar) Constr. rmsd 3.04479e+02 -9.13698e+01 1.96486e-04 DD step 26293499 load imb.: force 22.9% Step Time Lambda 26293500 525870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15119e+03 1.22068e+04 2.63894e+01 6.92204e+01 -9.10497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45155e+04 -1.51790e+04 -1.25291e+05 3.17397e+04 -9.35510e+04 Temperature Pressure (bar) Constr. rmsd 3.03606e+02 2.02534e+01 2.08430e-04 DD step 26293999 load imb.: force 21.4% Step Time Lambda 26294000 525880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11488e+03 1.23518e+04 3.69723e+01 6.10063e+01 -9.14439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49845e+04 -1.53681e+04 -1.26232e+05 3.16219e+04 -9.46099e+04 Temperature Pressure (bar) Constr. rmsd 3.02479e+02 7.23893e-01 2.06301e-04 DD step 26294499 load imb.: force 22.9% Step Time Lambda 26294500 525890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16206e+03 1.23174e+04 2.72215e+01 5.79307e+01 -9.13822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48231e+04 -1.52457e+04 -1.25886e+05 3.14284e+04 -9.44580e+04 Temperature Pressure (bar) Constr. rmsd 3.00628e+02 3.47205e+01 1.99252e-04 DD step 26294999 load imb.: force 20.2% Step Time Lambda 26295000 525900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24067e+03 1.22358e+04 1.66409e+01 5.88219e+01 -9.14591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50504e+04 -1.54090e+04 -1.26367e+05 3.09898e+04 -9.53768e+04 Temperature Pressure (bar) Constr. rmsd 2.96433e+02 -9.95569e+01 2.03122e-04 DD step 26295499 load imb.: force 20.1% Step Time Lambda 26295500 525910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36895e+03 1.20929e+04 2.85678e+01 5.34914e+01 -9.13031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43185e+04 -1.52501e+04 -1.25328e+05 3.16332e+04 -9.36946e+04 Temperature Pressure (bar) Constr. rmsd 3.02587e+02 3.50877e+01 2.02086e-04 DD step 26295999 load imb.: force 23.4% Step Time Lambda 26296000 525920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17315e+03 1.20527e+04 2.27679e+01 7.61676e+01 -9.13115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42106e+04 -1.52430e+04 -1.25440e+05 3.16686e+04 -9.37716e+04 Temperature Pressure (bar) Constr. rmsd 3.02926e+02 3.02428e+01 1.98309e-04 DD step 26296499 load imb.: force 22.0% Step Time Lambda 26296500 525930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06823e+03 1.19707e+04 3.46517e+01 8.00025e+01 -9.14315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46059e+04 -1.51781e+04 -1.26062e+05 3.20228e+04 -9.40392e+04 Temperature Pressure (bar) Constr. rmsd 3.06314e+02 1.22616e+01 1.91946e-04 DD step 26296999 load imb.: force 25.5% Step Time Lambda 26297000 525940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06735e+03 1.22326e+04 3.57292e+01 7.22867e+01 -9.10435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52815e+04 -1.53228e+04 -1.26240e+05 3.12279e+04 -9.50121e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 1.01013e+02 1.78891e-04 DD step 26297499 load imb.: force 18.1% Step Time Lambda 26297500 525950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03309e+03 1.21981e+04 1.53002e+01 6.38903e+01 -9.13440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50954e+04 -1.52621e+04 -1.26391e+05 3.08396e+04 -9.55515e+04 Temperature Pressure (bar) Constr. rmsd 2.94996e+02 4.79038e+01 1.85867e-04 DD step 26297999 load imb.: force 24.1% Step Time Lambda 26298000 525960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00310e+03 1.21583e+04 3.58798e+01 7.61432e+01 -9.07190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50365e+04 -1.53605e+04 -1.25843e+05 3.13456e+04 -9.44969e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 -9.38304e+01 1.97324e-04 DD step 26298499 load imb.: force 18.3% Step Time Lambda 26298500 525970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00357e+03 1.24858e+04 2.62077e+01 7.50458e+01 -9.13533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51079e+04 -1.54528e+04 -1.26323e+05 3.13098e+04 -9.50136e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 3.59610e+01 1.91901e-04 DD step 26298999 load imb.: force 22.8% Step Time Lambda 26299000 525980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07166e+03 1.23033e+04 2.29552e+01 5.22456e+01 -9.07234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48341e+04 -1.53890e+04 -1.25496e+05 3.10989e+04 -9.43975e+04 Temperature Pressure (bar) Constr. rmsd 2.97476e+02 5.72236e+01 1.91234e-04 DD step 26299499 load imb.: force 21.0% Step Time Lambda 26299500 525990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03977e+03 1.22826e+04 3.05480e+01 7.02113e+01 -9.12773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46628e+04 -1.53091e+04 -1.25826e+05 3.12754e+04 -9.45506e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -7.14151e+01 1.93143e-04 DD step 26299999 load imb.: force 18.9% Step Time Lambda 26300000 526000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06250e+03 1.22958e+04 2.09992e+01 6.40264e+01 -9.07390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48026e+04 -1.52526e+04 -1.25351e+05 3.18690e+04 -9.34819e+04 Temperature Pressure (bar) Constr. rmsd 3.04842e+02 -3.12952e+01 1.91786e-04 DD step 26300499 load imb.: force 21.0% Step Time Lambda 26300500 526010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07079e+03 1.23551e+04 2.29586e+01 4.43272e+01 -9.11529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53341e+04 -1.53007e+04 -1.26295e+05 3.12002e+04 -9.50943e+04 Temperature Pressure (bar) Constr. rmsd 2.98445e+02 7.19183e+01 1.98117e-04 DD step 26300999 load imb.: force 19.7% Step Time Lambda 26301000 526020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92977e+03 1.20570e+04 2.07133e+01 6.99098e+01 -9.13682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49630e+04 -1.52132e+04 -1.26467e+05 3.10470e+04 -9.54200e+04 Temperature Pressure (bar) Constr. rmsd 2.96980e+02 -2.51503e+01 1.99276e-04 DD step 26301499 load imb.: force 23.8% Step Time Lambda 26301500 526030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04871e+03 1.23369e+04 4.14939e+01 6.05219e+01 -9.15212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48838e+04 -1.53888e+04 -1.26306e+05 3.11353e+04 -9.51708e+04 Temperature Pressure (bar) Constr. rmsd 2.97825e+02 -6.21145e+01 2.09309e-04 DD step 26301999 load imb.: force 22.3% Step Time Lambda 26302000 526040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10781e+03 1.22741e+04 4.15522e+01 5.79171e+01 -9.03470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47432e+04 -1.53825e+04 -1.24991e+05 3.17055e+04 -9.32858e+04 Temperature Pressure (bar) Constr. rmsd 3.03278e+02 -2.68268e+01 1.97915e-04 DD step 26302499 load imb.: force 21.2% Step Time Lambda 26302500 526050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09758e+03 1.23573e+04 3.14659e+01 8.43241e+01 -9.10089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47864e+04 -1.52726e+04 -1.25497e+05 3.13510e+04 -9.41462e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -5.53610e+01 2.03439e-04 DD step 26302999 load imb.: force 20.6% Step Time Lambda 26303000 526060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30641e+03 1.22029e+04 7.61412e+01 6.45209e+01 -9.09542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46681e+04 -1.53406e+04 -1.25313e+05 3.16304e+04 -9.36825e+04 Temperature Pressure (bar) Constr. rmsd 3.02560e+02 7.93203e+01 2.04983e-04 DD step 26303499 load imb.: force 21.7% Step Time Lambda 26303500 526070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27994e+03 1.21901e+04 3.52261e+01 6.39284e+01 -9.14457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48798e+04 -1.54320e+04 -1.26188e+05 3.12491e+04 -9.49392e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 -6.53995e+01 2.08375e-04 DD step 26303999 load imb.: force 22.2% Step Time Lambda 26304000 526080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11322e+03 1.23063e+04 2.20583e+01 6.59661e+01 -9.12894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43427e+04 -1.54137e+04 -1.25538e+05 3.11296e+04 -9.44086e+04 Temperature Pressure (bar) Constr. rmsd 2.97770e+02 -9.02697e+01 1.94088e-04 DD step 26304499 load imb.: force 22.6% Step Time Lambda 26304500 526090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10504e+03 1.20531e+04 2.75007e+01 5.32551e+01 -9.09552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48156e+04 -1.53016e+04 -1.25833e+05 3.13389e+04 -9.44946e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 -2.37630e+01 1.98536e-04 DD step 26304999 load imb.: force 21.2% Step Time Lambda 26305000 526100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11261e+03 1.22929e+04 3.86289e+01 5.91598e+01 -9.14571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50835e+04 -1.53987e+04 -1.26436e+05 3.10416e+04 -9.53944e+04 Temperature Pressure (bar) Constr. rmsd 2.96928e+02 -5.09465e+01 1.87723e-04 DD step 26305499 load imb.: force 21.3% Step Time Lambda 26305500 526110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96658e+03 1.22345e+04 2.42626e+01 6.36781e+01 -9.14326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45005e+04 -1.53196e+04 -1.25964e+05 3.14169e+04 -9.45468e+04 Temperature Pressure (bar) Constr. rmsd 3.00518e+02 3.91472e+01 1.95060e-04 DD step 26305999 load imb.: force 22.2% Step Time Lambda 26306000 526120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11098e+03 1.21181e+04 2.78347e+01 7.94764e+01 -9.09253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51340e+04 -1.52044e+04 -1.25927e+05 3.15097e+04 -9.44176e+04 Temperature Pressure (bar) Constr. rmsd 3.01406e+02 2.05124e+01 1.87026e-04 DD step 26306499 load imb.: force 24.4% Step Time Lambda 26306500 526130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30665e+03 1.23261e+04 4.36291e+01 5.03685e+01 -9.11509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44212e+04 -1.54401e+04 -1.25286e+05 3.16734e+04 -9.36121e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 -1.34731e+01 2.03511e-04 DD step 26306999 load imb.: force 21.1% Step Time Lambda 26307000 526140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13737e+03 1.21394e+04 3.00124e+01 6.03661e+01 -9.11173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46798e+04 -1.52833e+04 -1.25713e+05 3.15778e+04 -9.41355e+04 Temperature Pressure (bar) Constr. rmsd 3.02057e+02 3.69467e+01 2.06626e-04 DD step 26307499 load imb.: force 23.4% Step Time Lambda 26307500 526150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03705e+03 1.23851e+04 4.50384e+01 6.96429e+01 -9.08988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46156e+04 -1.53110e+04 -1.25289e+05 3.19183e+04 -9.33703e+04 Temperature Pressure (bar) Constr. rmsd 3.05314e+02 -5.88949e+00 2.06798e-04 DD step 26307999 load imb.: force 18.9% Step Time Lambda 26308000 526160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97803e+03 1.22968e+04 2.89910e+01 6.13792e+01 -9.08875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50755e+04 -1.52224e+04 -1.25820e+05 3.13899e+04 -9.44303e+04 Temperature Pressure (bar) Constr. rmsd 3.00260e+02 3.50755e+01 2.05780e-04 DD step 26308499 load imb.: force 21.6% Step Time Lambda 26308500 526170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30889e+03 1.21715e+04 4.21625e+01 8.63987e+01 -9.14636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47424e+04 -1.52239e+04 -1.25821e+05 3.17192e+04 -9.41019e+04 Temperature Pressure (bar) Constr. rmsd 3.03410e+02 -3.44506e+01 1.89062e-04 DD step 26308999 load imb.: force 23.8% Step Time Lambda 26309000 526180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07950e+03 1.21159e+04 3.95076e+01 5.13283e+01 -9.11552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39814e+04 -1.52278e+04 -1.25078e+05 3.16839e+04 -9.33944e+04 Temperature Pressure (bar) Constr. rmsd 3.03072e+02 -1.40164e+02 2.00975e-04 DD step 26309499 load imb.: force 24.7% Step Time Lambda 26309500 526190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02103e+03 1.24209e+04 3.38994e+01 4.86492e+01 -9.11429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53595e+04 -1.53586e+04 -1.26337e+05 3.12772e+04 -9.50593e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 4.26253e+01 2.04595e-04 DD step 26309999 load imb.: force 24.3% Step Time Lambda 26310000 526200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20990e+03 1.24581e+04 3.96598e+01 4.64692e+01 -9.15244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45808e+04 -1.53630e+04 -1.25714e+05 3.14995e+04 -9.42144e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 -2.35308e+01 1.86791e-04 DD step 26310499 load imb.: force 18.1% Step Time Lambda 26310500 526210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05119e+03 1.22264e+04 4.73759e+01 5.90351e+01 -9.10358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49304e+04 -1.52603e+04 -1.25842e+05 3.14461e+04 -9.43963e+04 Temperature Pressure (bar) Constr. rmsd 3.00798e+02 1.42109e+01 1.96834e-04 DD step 26310999 load imb.: force 17.6% Step Time Lambda 26311000 526220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05654e+03 1.22652e+04 3.32341e+01 6.18724e+01 -9.12876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51362e+04 -1.53351e+04 -1.26342e+05 3.17627e+04 -9.45793e+04 Temperature Pressure (bar) Constr. rmsd 3.03826e+02 8.16510e+01 1.90677e-04 DD step 26311499 load imb.: force 18.0% Step Time Lambda 26311500 526230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97381e+03 1.23455e+04 2.38521e+01 7.61687e+01 -9.12117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48388e+04 -1.53211e+04 -1.25952e+05 3.12304e+04 -9.47219e+04 Temperature Pressure (bar) Constr. rmsd 2.98734e+02 -9.25997e+01 1.99726e-04 DD step 26311999 load imb.: force 18.9% Step Time Lambda 26312000 526240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02860e+03 1.22961e+04 1.81519e+01 6.54007e+01 -9.14754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46729e+04 -1.52126e+04 -1.25953e+05 3.12681e+04 -9.46845e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 -6.98894e+01 1.90331e-04 DD step 26312499 load imb.: force 18.2% Step Time Lambda 26312500 526250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03845e+03 1.20392e+04 3.06161e+01 6.30701e+01 -9.10076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47596e+04 -1.51014e+04 -1.25697e+05 3.12643e+04 -9.44329e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 -4.23286e+01 2.07031e-04 DD step 26312999 load imb.: force 21.3% Step Time Lambda 26313000 526260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93577e+03 1.21624e+04 2.92463e+01 5.46993e+01 -9.12889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45884e+04 -1.52677e+04 -1.25963e+05 3.11384e+04 -9.48243e+04 Temperature Pressure (bar) Constr. rmsd 2.97854e+02 1.41145e+01 1.94196e-04 DD step 26313499 load imb.: force 24.8% Step Time Lambda 26313500 526270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02505e+03 1.22257e+04 2.67552e+01 6.11610e+01 -9.15274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41097e+04 -1.52382e+04 -1.25537e+05 3.08661e+04 -9.46707e+04 Temperature Pressure (bar) Constr. rmsd 2.95249e+02 -6.88089e+01 2.02691e-04 DD step 26313999 load imb.: force 19.4% Step Time Lambda 26314000 526280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07031e+03 1.22634e+04 2.33482e+01 5.75718e+01 -9.12758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52299e+04 -1.52155e+04 -1.26307e+05 3.10671e+04 -9.52394e+04 Temperature Pressure (bar) Constr. rmsd 2.97172e+02 -4.24326e+01 1.81128e-04 DD step 26314499 load imb.: force 21.3% Step Time Lambda 26314500 526290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26767e+03 1.23613e+04 3.16781e+01 7.15544e+01 -9.06013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44625e+04 -1.53586e+04 -1.24690e+05 3.15562e+04 -9.31340e+04 Temperature Pressure (bar) Constr. rmsd 3.01850e+02 -5.26119e+01 2.01223e-04 DD step 26314999 load imb.: force 23.9% Step Time Lambda 26315000 526300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92318e+03 1.21193e+04 5.10307e+01 6.64080e+01 -9.11573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44365e+04 -1.51311e+04 -1.25565e+05 3.14287e+04 -9.41363e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 2.15560e+01 1.97145e-04 DD step 26315499 load imb.: force 22.8% Step Time Lambda 26315500 526310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15021e+03 1.25619e+04 4.06978e+01 5.36555e+01 -9.07131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55299e+04 -1.53806e+04 -1.25817e+05 3.13365e+04 -9.44808e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 -5.20680e+01 1.89362e-04 DD step 26315999 load imb.: force 21.6% Step Time Lambda 26316000 526320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93994e+03 1.23097e+04 4.57024e+01 8.73993e+01 -9.10908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50074e+04 -1.52659e+04 -1.25981e+05 3.11082e+04 -9.48730e+04 Temperature Pressure (bar) Constr. rmsd 2.97565e+02 -7.86517e+01 1.92974e-04 DD step 26316499 load imb.: force 23.4% Step Time Lambda 26316500 526330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06473e+03 1.20888e+04 3.91929e+01 7.78598e+01 -9.13046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45200e+04 -1.52390e+04 -1.25793e+05 3.16030e+04 -9.41900e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 -1.61837e+01 1.96262e-04 DD step 26316999 load imb.: force 24.9% Step Time Lambda 26317000 526340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08311e+03 1.21731e+04 2.40249e+01 7.59657e+01 -9.14480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48689e+04 -1.52919e+04 -1.26253e+05 3.13218e+04 -9.49308e+04 Temperature Pressure (bar) Constr. rmsd 2.99608e+02 6.01812e+01 1.99030e-04 DD step 26317499 load imb.: force 20.1% Step Time Lambda 26317500 526350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03933e+03 1.22350e+04 3.42493e+01 7.27628e+01 -9.09449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47293e+04 -1.52732e+04 -1.25566e+05 3.13968e+04 -9.41693e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 1.22764e+01 1.92361e-04 DD step 26317999 load imb.: force 21.9% Step Time Lambda 26318000 526360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27549e+03 1.25118e+04 4.04116e+01 6.37651e+01 -9.05660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56681e+04 -1.54151e+04 -1.25758e+05 3.17162e+04 -9.40416e+04 Temperature Pressure (bar) Constr. rmsd 3.03381e+02 -4.24272e+01 2.03941e-04 DD step 26318499 load imb.: force 19.4% Step Time Lambda 26318500 526370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98080e+03 1.21310e+04 2.91374e+01 5.78552e+01 -9.11310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50870e+04 -1.51118e+04 -1.26131e+05 3.14427e+04 -9.46883e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 1.96692e+01 1.86321e-04 DD step 26318999 load imb.: force 20.4% Step Time Lambda 26319000 526380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04096e+03 1.21486e+04 2.80202e+01 6.81003e+01 -9.11870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42553e+04 -1.51846e+04 -1.25341e+05 3.13227e+04 -9.40186e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 -1.37156e+02 1.91168e-04 DD step 26319499 load imb.: force 20.2% Step Time Lambda 26319500 526390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01819e+03 1.25184e+04 2.98049e+01 7.58859e+01 -9.09389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53379e+04 -1.54191e+04 -1.26054e+05 3.10851e+04 -9.49685e+04 Temperature Pressure (bar) Constr. rmsd 2.97344e+02 2.01076e+01 1.86541e-04 DD step 26319999 load imb.: force 17.3% Step Time Lambda 26320000 526400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10166e+03 1.23266e+04 3.45693e+01 3.40615e+01 -9.09458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55404e+04 -1.54793e+04 -1.26469e+05 3.16700e+04 -9.47986e+04 Temperature Pressure (bar) Constr. rmsd 3.02939e+02 3.93145e+01 2.02320e-04 DD step 26320499 load imb.: force 22.3% Step Time Lambda 26320500 526410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99045e+03 1.20782e+04 2.46209e+01 6.13225e+01 -9.10648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49491e+04 -1.52401e+04 -1.26100e+05 3.11541e+04 -9.49454e+04 Temperature Pressure (bar) Constr. rmsd 2.98004e+02 7.90489e+01 1.95326e-04 DD step 26320999 load imb.: force 21.5% Step Time Lambda 26321000 526420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02500e+03 1.20831e+04 2.53544e+01 5.84519e+01 -9.17408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43875e+04 -1.51504e+04 -1.26087e+05 3.15480e+04 -9.45388e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 -2.90583e+01 1.96000e-04 DD step 26321499 load imb.: force 21.6% Step Time Lambda 26321500 526430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30655e+03 1.22191e+04 2.54062e+01 4.80606e+01 -9.12161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50210e+04 -1.53137e+04 -1.25952e+05 3.11179e+04 -9.48336e+04 Temperature Pressure (bar) Constr. rmsd 2.97658e+02 -7.17291e+00 1.98548e-04 DD step 26321999 load imb.: force 24.0% Step Time Lambda 26322000 526440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13829e+03 1.20159e+04 3.38401e+01 4.07613e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48112e+04 -1.52212e+04 -1.26000e+05 3.08453e+04 -9.51543e+04 Temperature Pressure (bar) Constr. rmsd 2.95050e+02 -1.78035e+00 1.89053e-04 DD step 26322499 load imb.: force 21.9% Step Time Lambda 26322500 526450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13728e+03 1.20889e+04 2.10237e+01 6.61193e+01 -9.08904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46428e+04 -1.52151e+04 -1.25435e+05 3.14890e+04 -9.39461e+04 Temperature Pressure (bar) Constr. rmsd 3.01207e+02 -7.72441e+01 1.91523e-04 DD step 26322999 load imb.: force 24.8% Step Time Lambda 26323000 526460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20431e+03 1.20957e+04 3.52446e+01 5.73580e+01 -9.04277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47102e+04 -1.53133e+04 -1.25059e+05 3.19238e+04 -9.31349e+04 Temperature Pressure (bar) Constr. rmsd 3.05367e+02 3.08814e+01 1.96995e-04 DD step 26323499 load imb.: force 20.5% Step Time Lambda 26323500 526470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04085e+03 1.22013e+04 2.67755e+01 6.93404e+01 -9.08600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52272e+04 -1.51507e+04 -1.25900e+05 3.13906e+04 -9.45092e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 -5.74359e-01 1.95191e-04 DD step 26323999 load imb.: force 23.3% Step Time Lambda 26324000 526480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92601e+03 1.25701e+04 3.40443e+01 5.50449e+01 -9.13240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48694e+04 -1.52783e+04 -1.25887e+05 3.10824e+04 -9.48043e+04 Temperature Pressure (bar) Constr. rmsd 2.97318e+02 -7.16527e+01 1.95133e-04 DD step 26324499 load imb.: force 21.2% Step Time Lambda 26324500 526490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92329e+03 1.24946e+04 4.26941e+01 6.34330e+01 -9.08277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52654e+04 -1.51918e+04 -1.25761e+05 3.18177e+04 -9.39432e+04 Temperature Pressure (bar) Constr. rmsd 3.04351e+02 -4.82502e+01 2.08668e-04 DD step 26324999 load imb.: force 18.7% Step Time Lambda 26325000 526500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16065e+03 1.21490e+04 2.50089e+01 6.59438e+01 -9.10404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40818e+04 -1.52831e+04 -1.25005e+05 3.14600e+04 -9.35449e+04 Temperature Pressure (bar) Constr. rmsd 3.00930e+02 8.71666e+00 1.90973e-04 DD step 26325499 load imb.: force 26.3% Step Time Lambda 26325500 526510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08579e+03 1.24677e+04 3.22455e+01 6.52871e+01 -9.12084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50938e+04 -1.53276e+04 -1.25979e+05 3.12811e+04 -9.46977e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 1.33446e+01 2.04083e-04 DD step 26325999 load imb.: force 24.9% Step Time Lambda 26326000 526520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09528e+03 1.24050e+04 4.12164e+01 5.65439e+01 -9.09333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54867e+04 -1.53862e+04 -1.26208e+05 3.13991e+04 -9.48092e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 2.49040e+01 2.06840e-04 DD step 26326499 load imb.: force 23.2% Step Time Lambda 26326500 526530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91607e+03 1.21753e+04 4.11216e+01 7.44974e+01 -9.06521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50499e+04 -1.51691e+04 -1.25664e+05 3.10528e+04 -9.46113e+04 Temperature Pressure (bar) Constr. rmsd 2.97035e+02 1.99039e+01 1.87032e-04 DD step 26326999 load imb.: force 22.4% Step Time Lambda 26327000 526540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24162e+03 1.23839e+04 3.18401e+01 5.17987e+01 -9.09541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49679e+04 -1.54011e+04 -1.25614e+05 3.13994e+04 -9.42146e+04 Temperature Pressure (bar) Constr. rmsd 3.00350e+02 -3.55671e+01 1.97193e-04 DD step 26327499 load imb.: force 19.5% Step Time Lambda 26327500 526550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18989e+03 1.22185e+04 1.03776e+01 3.87197e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51382e+04 -1.53821e+04 -1.26339e+05 3.13847e+04 -9.49546e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 1.52372e+01 1.93932e-04 DD step 26327999 load imb.: force 22.6% Step Time Lambda 26328000 526560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85859e+03 1.21847e+04 2.60994e+01 6.31656e+01 -9.07476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49165e+04 -1.52194e+04 -1.25751e+05 3.20317e+04 -9.37193e+04 Temperature Pressure (bar) Constr. rmsd 3.06398e+02 2.83138e+01 2.02859e-04 DD step 26328499 load imb.: force 22.0% Step Time Lambda 26328500 526570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14589e+03 1.21283e+04 4.08312e+01 5.52201e+01 -9.07884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47194e+04 -1.52179e+04 -1.25355e+05 3.17556e+04 -9.35999e+04 Temperature Pressure (bar) Constr. rmsd 3.03758e+02 7.46097e+01 1.92026e-04 DD step 26328999 load imb.: force 21.4% Step Time Lambda 26329000 526580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97592e+03 1.19782e+04 2.07901e+01 9.04436e+01 -9.07449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44975e+04 -1.50541e+04 -1.25231e+05 3.12119e+04 -9.40192e+04 Temperature Pressure (bar) Constr. rmsd 2.98557e+02 1.09437e+01 1.93430e-04 DD step 26329499 load imb.: force 21.9% Step Time Lambda 26329500 526590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17148e+03 1.23593e+04 2.96645e+01 6.10132e+01 -9.09555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49609e+04 -1.55238e+04 -1.25819e+05 3.10973e+04 -9.47215e+04 Temperature Pressure (bar) Constr. rmsd 2.97461e+02 -5.87745e+01 1.91590e-04 DD step 26329999 load imb.: force 21.7% Step Time Lambda 26330000 526600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98507e+03 1.22009e+04 2.99603e+01 9.22090e+01 -9.13287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46780e+04 -1.51096e+04 -1.25808e+05 3.11459e+04 -9.46623e+04 Temperature Pressure (bar) Constr. rmsd 2.97926e+02 -8.77379e+01 1.88101e-04 DD step 26330499 load imb.: force 19.5% Step Time Lambda 26330500 526610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12379e+03 1.25095e+04 2.01181e+01 8.21444e+01 -9.14126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48919e+04 -1.54098e+04 -1.25979e+05 3.22453e+04 -9.37335e+04 Temperature Pressure (bar) Constr. rmsd 3.08442e+02 -2.41158e+01 2.05238e-04 DD step 26330999 load imb.: force 18.4% Step Time Lambda 26331000 526620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20792e+03 1.24410e+04 2.56958e+01 6.70771e+01 -9.07933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51590e+04 -1.54388e+04 -1.25649e+05 3.09114e+04 -9.47380e+04 Temperature Pressure (bar) Constr. rmsd 2.95683e+02 3.58881e+01 1.80948e-04 DD step 26331499 load imb.: force 22.9% Step Time Lambda 26331500 526630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84176e+03 1.21906e+04 2.79624e+01 1.05710e+02 -9.09355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45932e+04 -1.52919e+04 -1.25655e+05 3.16236e+04 -9.40309e+04 Temperature Pressure (bar) Constr. rmsd 3.02495e+02 1.66641e+01 1.87737e-04 DD step 26331999 load imb.: force 23.0% Step Time Lambda 26332000 526640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11009e+03 1.20259e+04 3.04322e+01 6.26024e+01 -9.06846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48922e+04 -1.52021e+04 -1.25550e+05 3.15950e+04 -9.39548e+04 Temperature Pressure (bar) Constr. rmsd 3.02222e+02 1.63382e+01 1.98225e-04 DD step 26332499 load imb.: force 25.0% Step Time Lambda 26332500 526650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03386e+03 1.23698e+04 2.19725e+01 5.99306e+01 -9.10460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48409e+04 -1.53334e+04 -1.25735e+05 3.13802e+04 -9.43546e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 4.88368e+01 1.94890e-04 DD step 26332999 load imb.: force 23.9% Step Time Lambda 26333000 526660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88677e+03 1.22231e+04 2.49704e+01 7.61727e+01 -9.16699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50289e+04 -1.53171e+04 -1.26805e+05 3.15612e+04 -9.52435e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 -2.68316e+01 1.95704e-04 DD step 26333499 load imb.: force 19.2% Step Time Lambda 26333500 526670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04047e+03 1.22536e+04 2.67223e+01 8.12861e+01 -9.17388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46270e+04 -1.52591e+04 -1.26223e+05 3.12211e+04 -9.50017e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 -8.72095e+01 1.90565e-04 DD step 26333999 load imb.: force 20.5% Step Time Lambda 26334000 526680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90680e+03 1.21783e+04 2.74090e+01 7.39238e+01 -9.17028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44323e+04 -1.52542e+04 -1.26203e+05 3.09842e+04 -9.52188e+04 Temperature Pressure (bar) Constr. rmsd 2.96378e+02 -5.52376e+01 1.81607e-04 DD step 26334499 load imb.: force 26.1% Step Time Lambda 26334500 526690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10079e+03 1.23246e+04 3.51192e+01 6.79948e+01 -9.13625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51032e+04 -1.53019e+04 -1.26239e+05 3.13885e+04 -9.48505e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 -2.30378e+01 1.99645e-04 DD step 26334999 load imb.: force 23.3% Step Time Lambda 26335000 526700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00783e+03 1.22122e+04 3.15377e+01 5.71480e+01 -9.14293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49285e+04 -1.51722e+04 -1.26221e+05 3.13007e+04 -9.49204e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 2.17491e+01 1.99415e-04 DD step 26335499 load imb.: force 21.6% Step Time Lambda 26335500 526710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98534e+03 1.24111e+04 2.34084e+01 6.55843e+01 -9.07645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49104e+04 -1.52533e+04 -1.25443e+05 3.17511e+04 -9.36917e+04 Temperature Pressure (bar) Constr. rmsd 3.03715e+02 8.89067e+01 1.91428e-04 DD step 26335999 load imb.: force 19.8% Step Time Lambda 26336000 526720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19414e+03 1.19654e+04 2.70159e+01 6.96967e+01 -9.14694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43518e+04 -1.51894e+04 -1.25754e+05 3.12366e+04 -9.45177e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 -5.53845e+01 1.83501e-04 DD step 26336499 load imb.: force 20.7% Step Time Lambda 26336500 526730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98785e+03 1.23380e+04 4.59627e+01 6.80632e+01 -9.08249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48807e+04 -1.53408e+04 -1.25607e+05 3.15401e+04 -9.40664e+04 Temperature Pressure (bar) Constr. rmsd 3.01696e+02 2.85992e+01 1.87708e-04 DD step 26336999 load imb.: force 23.4% Step Time Lambda 26337000 526740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97179e+03 1.24519e+04 3.58566e+01 4.69341e+01 -9.11886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52798e+04 -1.54080e+04 -1.26370e+05 3.11126e+04 -9.52572e+04 Temperature Pressure (bar) Constr. rmsd 2.97608e+02 1.87021e+01 1.96099e-04 DD step 26337499 load imb.: force 18.3% Step Time Lambda 26337500 526750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05582e+03 1.23586e+04 2.63175e+01 6.01347e+01 -9.14154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45003e+04 -1.54017e+04 -1.25817e+05 3.13628e+04 -9.44538e+04 Temperature Pressure (bar) Constr. rmsd 3.00001e+02 -6.89343e+01 1.89110e-04 DD step 26337999 load imb.: force 18.8% Step Time Lambda 26338000 526760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04278e+03 1.23607e+04 2.92386e+01 5.92113e+01 -9.12071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47237e+04 -1.53495e+04 -1.25788e+05 3.13102e+04 -9.44782e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 -2.33455e+01 2.03086e-04 DD step 26338499 load imb.: force 22.8% Step Time Lambda 26338500 526770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19055e+03 1.22368e+04 2.56974e+01 7.11805e+01 -9.13123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49472e+04 -1.50682e+04 -1.25803e+05 3.15981e+04 -9.42053e+04 Temperature Pressure (bar) Constr. rmsd 3.02251e+02 7.62791e+01 1.90609e-04 DD step 26338999 load imb.: force 24.7% Step Time Lambda 26339000 526780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95127e+03 1.23791e+04 2.65802e+01 7.32565e+01 -9.10749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50435e+04 -1.52154e+04 -1.25904e+05 3.10973e+04 -9.48064e+04 Temperature Pressure (bar) Constr. rmsd 2.97461e+02 3.68769e-01 2.13627e-04 DD step 26339499 load imb.: force 28.7% Step Time Lambda 26339500 526790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87251e+03 1.22193e+04 3.82754e+01 6.53172e+01 -9.12566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47768e+04 -1.52931e+04 -1.26131e+05 3.18913e+04 -9.42399e+04 Temperature Pressure (bar) Constr. rmsd 3.05056e+02 1.82298e+01 2.03893e-04 DD step 26339999 load imb.: force 24.4% Step Time Lambda 26340000 526800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74947e+03 1.22273e+04 2.25181e+01 5.75915e+01 -9.10746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47357e+04 -1.51887e+04 -1.25942e+05 3.14862e+04 -9.44559e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 9.42361e+01 1.92062e-04 DD step 26340499 load imb.: force 22.2% Step Time Lambda 26340500 526810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95473e+03 1.22229e+04 2.24769e+01 5.76228e+01 -9.04479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45598e+04 -1.53020e+04 -1.25052e+05 3.11622e+04 -9.38898e+04 Temperature Pressure (bar) Constr. rmsd 2.98081e+02 -4.66428e+01 1.95630e-04 DD step 26340999 load imb.: force 19.2% Step Time Lambda 26341000 526820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97302e+03 1.20338e+04 1.87917e+01 8.19770e+01 -9.07290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50310e+04 -1.51834e+04 -1.25836e+05 3.17660e+04 -9.40699e+04 Temperature Pressure (bar) Constr. rmsd 3.03857e+02 3.71636e+01 1.92918e-04 DD step 26341499 load imb.: force 17.3% Step Time Lambda 26341500 526830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16541e+03 1.21410e+04 2.28960e+01 4.76542e+01 -9.07878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47764e+04 -1.52713e+04 -1.25459e+05 3.12770e+04 -9.41817e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 -4.18027e+01 1.93321e-04 DD step 26341999 load imb.: force 21.9% Step Time Lambda 26342000 526840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01870e+03 1.24603e+04 2.34781e+01 8.27140e+01 -9.07992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54001e+04 -1.53378e+04 -1.25952e+05 3.14782e+04 -9.44737e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 7.32540e+01 1.99906e-04 DD step 26342499 load imb.: force 22.2% Step Time Lambda 26342500 526850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88376e+03 1.24085e+04 1.72937e+01 6.71036e+01 -9.07364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51528e+04 -1.53001e+04 -1.25813e+05 3.12401e+04 -9.45726e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 -9.54525e+01 1.94582e-04 DD step 26342999 load imb.: force 23.0% Step Time Lambda 26343000 526860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17928e+03 1.22462e+04 4.33345e+01 6.06885e+01 -9.05276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48869e+04 -1.51249e+04 -1.25010e+05 3.09844e+04 -9.40256e+04 Temperature Pressure (bar) Constr. rmsd 2.96380e+02 1.27117e+01 2.01622e-04 DD step 26343499 load imb.: force 24.2% Step Time Lambda 26343500 526870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11466e+03 1.21169e+04 2.81457e+01 3.66245e+01 -9.11613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46960e+04 -1.52644e+04 -1.25825e+05 3.12902e+04 -9.45351e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 1.50329e+01 2.00553e-04 DD step 26343999 load imb.: force 21.4% Step Time Lambda 26344000 526880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93708e+03 1.21243e+04 2.97593e+01 6.96724e+01 -9.14992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47030e+04 -1.51980e+04 -1.26239e+05 3.16300e+04 -9.46094e+04 Temperature Pressure (bar) Constr. rmsd 3.02556e+02 -1.28801e+02 1.96991e-04 DD step 26344499 load imb.: force 26.3% Step Time Lambda 26344500 526890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07586e+03 1.23426e+04 4.59568e+01 8.12543e+01 -9.09424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52612e+04 -1.52572e+04 -1.25915e+05 3.15462e+04 -9.43690e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 -7.31786e+01 1.97202e-04 DD step 26344999 load imb.: force 20.5% Step Time Lambda 26345000 526900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24577e+03 1.23019e+04 5.01438e+01 6.31679e+01 -9.09477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48312e+04 -1.53333e+04 -1.25451e+05 3.14512e+04 -9.40000e+04 Temperature Pressure (bar) Constr. rmsd 3.00846e+02 3.89242e+01 2.03819e-04 DD step 26345499 load imb.: force 20.0% Step Time Lambda 26345500 526910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03624e+03 1.22524e+04 3.35738e+01 8.71160e+01 -9.11615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53159e+04 -1.52029e+04 -1.26271e+05 3.17364e+04 -9.45345e+04 Temperature Pressure (bar) Constr. rmsd 3.03574e+02 1.82397e+02 1.98992e-04 DD step 26345999 load imb.: force 20.2% Step Time Lambda 26346000 526920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16399e+03 1.24404e+04 3.31272e+01 6.80714e+01 -9.08711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52510e+04 -1.53692e+04 -1.25786e+05 3.18599e+04 -9.39259e+04 Temperature Pressure (bar) Constr. rmsd 3.04755e+02 5.71346e+01 2.12847e-04 DD step 26346499 load imb.: force 20.1% Step Time Lambda 26346500 526930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13606e+03 1.20879e+04 2.77545e+01 4.80506e+01 -9.13014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43184e+04 -1.51709e+04 -1.25491e+05 3.15595e+04 -9.39315e+04 Temperature Pressure (bar) Constr. rmsd 3.01882e+02 9.99640e+00 1.98320e-04 DD step 26346999 load imb.: force 19.8% Step Time Lambda 26347000 526940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92380e+03 1.21636e+04 2.98747e+01 5.72708e+01 -9.12398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46826e+04 -1.50212e+04 -1.25769e+05 3.17019e+04 -9.40671e+04 Temperature Pressure (bar) Constr. rmsd 3.03244e+02 -2.26016e+01 1.89039e-04 DD step 26347499 load imb.: force 23.5% Step Time Lambda 26347500 526950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16955e+03 1.20579e+04 1.99209e+01 6.97233e+01 -9.14752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43302e+04 -1.52134e+04 -1.25702e+05 3.08080e+04 -9.48936e+04 Temperature Pressure (bar) Constr. rmsd 2.94694e+02 9.46633e+00 1.85072e-04 DD step 26347999 load imb.: force 24.6% Step Time Lambda 26348000 526960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98838e+03 1.20182e+04 5.11611e+01 5.14936e+01 -9.13066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44911e+04 -1.51873e+04 -1.25876e+05 3.10600e+04 -9.48158e+04 Temperature Pressure (bar) Constr. rmsd 2.97104e+02 1.34044e+01 1.87475e-04 DD step 26348499 load imb.: force 18.0% Step Time Lambda 26348500 526970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03176e+03 1.20516e+04 2.52905e+01 7.51135e+01 -9.09376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41345e+04 -1.51648e+04 -1.25053e+05 3.14291e+04 -9.36241e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 1.41413e+00 1.96478e-04 DD step 26348999 load imb.: force 19.7% Step Time Lambda 26349000 526980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06882e+03 1.21986e+04 3.89744e+01 6.26496e+01 -9.12961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42739e+04 -1.51580e+04 -1.25359e+05 3.14845e+04 -9.38745e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 9.05466e+00 2.07821e-04 DD step 26349499 load imb.: force 21.3% Step Time Lambda 26349500 526990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01973e+03 1.23619e+04 2.70109e+01 5.56158e+01 -9.08456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51494e+04 -1.53185e+04 -1.25849e+05 3.16876e+04 -9.41616e+04 Temperature Pressure (bar) Constr. rmsd 3.03107e+02 -2.00599e+01 2.00584e-04 DD step 26349999 load imb.: force 21.1% Step Time Lambda 26350000 527000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07897e+03 1.20517e+04 5.28647e+01 5.50298e+01 -9.07342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47986e+04 -1.52333e+04 -1.25528e+05 3.11571e+04 -9.43704e+04 Temperature Pressure (bar) Constr. rmsd 2.98033e+02 2.23050e+01 1.87359e-04 DD step 26350499 load imb.: force 18.2% Step Time Lambda 26350500 527010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12856e+03 1.23362e+04 1.95993e+01 6.02490e+01 -9.11578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46967e+04 -1.52568e+04 -1.25567e+05 3.16435e+04 -9.39231e+04 Temperature Pressure (bar) Constr. rmsd 3.02685e+02 -1.19183e+02 2.06235e-04 DD step 26350999 load imb.: force 17.9% Step Time Lambda 26351000 527020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98130e+03 1.19814e+04 2.49126e+01 5.00815e+01 -9.11477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49282e+04 -1.51780e+04 -1.26216e+05 3.11774e+04 -9.50388e+04 Temperature Pressure (bar) Constr. rmsd 2.98227e+02 2.03682e+01 1.90515e-04 DD step 26351499 load imb.: force 20.3% Step Time Lambda 26351500 527030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17778e+03 1.20780e+04 2.98600e+01 6.64298e+01 -9.10633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49342e+04 -1.54165e+04 -1.26062e+05 3.18371e+04 -9.42248e+04 Temperature Pressure (bar) Constr. rmsd 3.04538e+02 1.08515e+01 1.93572e-04 DD step 26351999 load imb.: force 18.5% Step Time Lambda 26352000 527040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14162e+03 1.25823e+04 3.24607e+01 4.79812e+01 -9.15262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51020e+04 -1.54624e+04 -1.26286e+05 3.17280e+04 -9.45583e+04 Temperature Pressure (bar) Constr. rmsd 3.03494e+02 -6.43891e+00 1.98193e-04 DD step 26352499 load imb.: force 24.6% Step Time Lambda 26352500 527050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89522e+03 1.23662e+04 3.11862e+01 6.17033e+01 -9.06866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50905e+04 -1.53297e+04 -1.25753e+05 3.10947e+04 -9.46579e+04 Temperature Pressure (bar) Constr. rmsd 2.97436e+02 7.41485e+01 1.94575e-04 DD step 26352999 load imb.: force 22.1% Step Time Lambda 26353000 527060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93530e+03 1.22826e+04 3.49392e+01 5.54846e+01 -9.10173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46467e+04 -1.52858e+04 -1.25641e+05 3.19143e+04 -9.37271e+04 Temperature Pressure (bar) Constr. rmsd 3.05276e+02 -1.53268e+01 2.09669e-04 DD step 26353499 load imb.: force 19.5% Step Time Lambda 26353500 527070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94114e+03 1.23286e+04 2.80166e+01 6.03800e+01 -9.10123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47102e+04 -1.52091e+04 -1.25573e+05 3.16336e+04 -9.39399e+04 Temperature Pressure (bar) Constr. rmsd 3.02590e+02 -5.00971e+01 1.98504e-04 DD step 26353999 load imb.: force 21.8% Step Time Lambda 26354000 527080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16641e+03 1.21812e+04 3.67059e+01 6.67175e+01 -9.06414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45601e+04 -1.53549e+04 -1.25105e+05 3.11600e+04 -9.39454e+04 Temperature Pressure (bar) Constr. rmsd 2.98060e+02 -5.67249e+00 1.99324e-04 DD step 26354499 load imb.: force 22.7% Step Time Lambda 26354500 527090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01220e+03 1.21427e+04 2.94443e+01 6.39747e+01 -9.12771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43782e+04 -1.52365e+04 -1.25644e+05 3.13844e+04 -9.42591e+04 Temperature Pressure (bar) Constr. rmsd 3.00207e+02 2.10414e+01 1.92233e-04 DD step 26354999 load imb.: force 21.1% Step Time Lambda 26355000 527100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03479e+03 1.23055e+04 1.60834e+01 7.90278e+01 -9.06923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48623e+04 -1.53564e+04 -1.25476e+05 3.11353e+04 -9.43403e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 -3.91855e+01 1.96304e-04 DD step 26355499 load imb.: force 19.7% Step Time Lambda 26355500 527110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15157e+03 1.25259e+04 3.56730e+01 6.15780e+01 -9.11391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53582e+04 -1.55067e+04 -1.26229e+05 3.13502e+04 -9.48791e+04 Temperature Pressure (bar) Constr. rmsd 2.99880e+02 -9.03298e+00 2.05741e-04 DD step 26355999 load imb.: force 18.9% Step Time Lambda 26356000 527120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93587e+03 1.21444e+04 2.77110e+01 4.88902e+01 -9.09592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44703e+04 -1.51863e+04 -1.25459e+05 3.10756e+04 -9.43833e+04 Temperature Pressure (bar) Constr. rmsd 2.97253e+02 -1.38715e+00 1.85812e-04 DD step 26356499 load imb.: force 19.1% Step Time Lambda 26356500 527130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05898e+03 1.23084e+04 4.25615e+01 7.41490e+01 -9.12035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44644e+04 -1.53411e+04 -1.25525e+05 3.15780e+04 -9.39469e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 -5.53230e+01 1.93052e-04 DD step 26356999 load imb.: force 24.2% Step Time Lambda 26357000 527140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11503e+03 1.24252e+04 3.97590e+01 5.97653e+01 -9.12859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50331e+04 -1.53609e+04 -1.26040e+05 3.15354e+04 -9.45048e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 -4.06772e+00 2.13995e-04 DD step 26357499 load imb.: force 23.8% Step Time Lambda 26357500 527150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01614e+03 1.23585e+04 3.54917e+01 6.83306e+01 -9.13791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47068e+04 -1.52637e+04 -1.25871e+05 3.10164e+04 -9.48546e+04 Temperature Pressure (bar) Constr. rmsd 2.96687e+02 8.79396e+00 1.99419e-04 DD step 26357999 load imb.: force 21.8% Step Time Lambda 26358000 527160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93486e+03 1.23193e+04 3.81926e+01 4.02507e+01 -9.15160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54095e+04 -1.53151e+04 -1.26908e+05 3.12882e+04 -9.56199e+04 Temperature Pressure (bar) Constr. rmsd 2.99287e+02 1.52128e+01 1.91657e-04 DD step 26358499 load imb.: force 22.0% Step Time Lambda 26358500 527170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18155e+03 1.20778e+04 3.23316e+01 4.73835e+01 -9.06114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45811e+04 -1.52117e+04 -1.25065e+05 3.16302e+04 -9.34350e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 -2.67688e+00 2.06580e-04 DD step 26358999 load imb.: force 26.6% Step Time Lambda 26359000 527180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80417e+03 1.24283e+04 3.04457e+01 8.51996e+01 -9.08317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47894e+04 -1.52894e+04 -1.25562e+05 3.17338e+04 -9.38285e+04 Temperature Pressure (bar) Constr. rmsd 3.03549e+02 1.01667e+02 2.00318e-04 DD step 26359499 load imb.: force 18.8% Step Time Lambda 26359500 527190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07562e+03 1.23182e+04 4.72062e+01 6.63584e+01 -9.12767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43976e+04 -1.52745e+04 -1.25441e+05 3.14285e+04 -9.40128e+04 Temperature Pressure (bar) Constr. rmsd 3.00629e+02 -4.44535e+01 2.02868e-04 DD step 26359999 load imb.: force 23.6% Step Time Lambda 26360000 527200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97790e+03 1.21304e+04 3.40702e+01 8.45021e+01 -9.06397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50121e+04 -1.51643e+04 -1.25589e+05 3.12694e+04 -9.43198e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 5.87436e+01 1.91582e-04 DD step 26360499 load imb.: force 21.6% Step Time Lambda 26360500 527210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24181e+03 1.21871e+04 2.66925e+01 6.39486e+01 -9.11899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54192e+04 -1.53450e+04 -1.26435e+05 3.13203e+04 -9.51142e+04 Temperature Pressure (bar) Constr. rmsd 2.99594e+02 7.92981e+01 1.99855e-04 DD step 26360999 load imb.: force 21.6% Step Time Lambda 26361000 527220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08085e+03 1.22730e+04 3.89261e+01 7.80193e+01 -9.14177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45342e+04 -1.52536e+04 -1.25735e+05 3.16165e+04 -9.41183e+04 Temperature Pressure (bar) Constr. rmsd 3.02427e+02 -9.26476e+01 2.00142e-04 DD step 26361499 load imb.: force 20.2% Step Time Lambda 26361500 527230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18754e+03 1.21693e+04 2.91331e+01 6.20752e+01 -9.09237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47257e+04 -1.53314e+04 -1.25533e+05 3.11724e+04 -9.43603e+04 Temperature Pressure (bar) Constr. rmsd 2.98179e+02 7.47808e+01 1.89443e-04 DD step 26361999 load imb.: force 23.6% Step Time Lambda 26362000 527240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95561e+03 1.20778e+04 3.68146e+01 6.02649e+01 -9.07206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41106e+04 -1.51514e+04 -1.24852e+05 3.11230e+04 -9.37290e+04 Temperature Pressure (bar) Constr. rmsd 2.97707e+02 -2.50311e+01 2.08514e-04 DD step 26362499 load imb.: force 18.4% Step Time Lambda 26362500 527250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98952e+03 1.21896e+04 3.15988e+01 7.26584e+01 -9.07835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49257e+04 -1.52514e+04 -1.25677e+05 3.17322e+04 -9.39450e+04 Temperature Pressure (bar) Constr. rmsd 3.03534e+02 7.27512e+01 2.02671e-04 DD step 26362999 load imb.: force 17.8% Step Time Lambda 26363000 527260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28366e+03 1.20050e+04 2.34680e+01 8.39332e+01 -9.07519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43262e+04 -1.52303e+04 -1.24912e+05 3.17882e+04 -9.31241e+04 Temperature Pressure (bar) Constr. rmsd 3.04070e+02 -2.42032e+01 1.93833e-04 DD step 26363499 load imb.: force 20.3% Step Time Lambda 26363500 527270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10513e+03 1.23411e+04 5.28410e+01 7.88542e+01 -9.08704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46240e+04 -1.52552e+04 -1.25172e+05 3.17347e+04 -9.34368e+04 Temperature Pressure (bar) Constr. rmsd 3.03558e+02 -5.54842e+01 1.92323e-04 DD step 26363999 load imb.: force 22.6% Step Time Lambda 26364000 527280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89134e+03 1.20175e+04 4.69539e+01 7.33085e+01 -9.05074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44232e+04 -1.51980e+04 -1.25099e+05 3.15968e+04 -9.35027e+04 Temperature Pressure (bar) Constr. rmsd 3.02238e+02 1.23404e+01 1.92032e-04 DD step 26364499 load imb.: force 23.4% Step Time Lambda 26364500 527290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91233e+03 1.21452e+04 2.96518e+01 6.58526e+01 -9.07491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47762e+04 -1.51950e+04 -1.25567e+05 3.12394e+04 -9.43278e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 6.84421e+01 1.95550e-04 DD step 26364999 load imb.: force 20.7% Step Time Lambda 26365000 527300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97802e+03 1.25099e+04 3.05552e+01 5.51807e+01 -9.11682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49003e+04 -1.52487e+04 -1.25744e+05 3.13364e+04 -9.44072e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 7.76141e+01 1.97428e-04 DD step 26365499 load imb.: force 20.2% Step Time Lambda 26365500 527310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22008e+03 1.22387e+04 5.52724e+01 7.10661e+01 -9.10931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44731e+04 -1.52665e+04 -1.25247e+05 3.16008e+04 -9.36467e+04 Temperature Pressure (bar) Constr. rmsd 3.02277e+02 -4.09107e+01 1.92162e-04 DD step 26365999 load imb.: force 20.7% Step Time Lambda 26366000 527320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22919e+03 1.20448e+04 5.04958e+01 7.03996e+01 -9.12652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44855e+04 -1.51955e+04 -1.25551e+05 3.14282e+04 -9.41231e+04 Temperature Pressure (bar) Constr. rmsd 3.00626e+02 1.78470e+01 1.90212e-04 DD step 26366499 load imb.: force 22.5% Step Time Lambda 26366500 527330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26456e+03 1.22175e+04 3.83551e+01 6.35916e+01 -9.10267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45779e+04 -1.52091e+04 -1.25230e+05 3.13553e+04 -9.38744e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 2.62934e+01 1.90142e-04 DD step 26366999 load imb.: force 17.4% Step Time Lambda 26367000 527340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89435e+03 1.22028e+04 4.15274e+01 7.56237e+01 -9.13431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47843e+04 -1.49748e+04 -1.25888e+05 3.13272e+04 -9.45607e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 -3.29692e+01 2.00968e-04 DD step 26367499 load imb.: force 17.7% Step Time Lambda 26367500 527350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12803e+03 1.21222e+04 2.48650e+01 7.54159e+01 -9.08225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46061e+04 -1.52402e+04 -1.25318e+05 3.08050e+04 -9.45133e+04 Temperature Pressure (bar) Constr. rmsd 2.94665e+02 6.10732e+00 2.04161e-04 DD step 26367999 load imb.: force 18.3% Step Time Lambda 26368000 527360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24377e+03 1.21596e+04 3.25182e+01 6.56797e+01 -9.07043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46831e+04 -1.52756e+04 -1.25161e+05 3.13737e+04 -9.37877e+04 Temperature Pressure (bar) Constr. rmsd 3.00105e+02 1.60639e+01 2.00802e-04 DD step 26368499 load imb.: force 22.5% Step Time Lambda 26368500 527370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96247e+03 1.22752e+04 3.26601e+01 7.27396e+01 -9.08750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46301e+04 -1.51637e+04 -1.25326e+05 3.19679e+04 -9.33578e+04 Temperature Pressure (bar) Constr. rmsd 3.05789e+02 5.30695e+00 1.99170e-04 DD step 26368999 load imb.: force 19.5% Step Time Lambda 26369000 527380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11638e+03 1.21671e+04 4.68900e+01 4.36358e+01 -9.13549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51540e+04 -1.51920e+04 -1.26327e+05 3.10080e+04 -9.53189e+04 Temperature Pressure (bar) Constr. rmsd 2.96607e+02 7.33281e+01 1.92179e-04 DD step 26369499 load imb.: force 24.3% Step Time Lambda 26369500 527390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09516e+03 1.23126e+04 2.43989e+01 5.48615e+01 -9.10325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48604e+04 -1.54346e+04 -1.25840e+05 3.12361e+04 -9.46043e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 4.59101e+01 1.89860e-04 DD step 26369999 load imb.: force 24.9% Step Time Lambda 26370000 527400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15345e+03 1.22870e+04 2.58631e+01 5.71555e+01 -9.12705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47687e+04 -1.53234e+04 -1.25839e+05 3.16407e+04 -9.41984e+04 Temperature Pressure (bar) Constr. rmsd 3.02658e+02 -1.53061e+01 1.90424e-04 DD step 26370499 load imb.: force 25.3% Step Time Lambda 26370500 527410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31589e+03 1.19442e+04 2.20704e+01 7.75141e+01 -9.14083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44087e+04 -1.52456e+04 -1.25703e+05 3.12926e+04 -9.44104e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 1.62155e+01 1.85890e-04 DD step 26370999 load imb.: force 24.3% Step Time Lambda 26371000 527420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12966e+03 1.21628e+04 2.69506e+01 8.53569e+01 -9.11098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49658e+04 -1.52684e+04 -1.25939e+05 3.10189e+04 -9.49202e+04 Temperature Pressure (bar) Constr. rmsd 2.96711e+02 7.08856e+01 1.94203e-04 DD step 26371499 load imb.: force 25.0% Step Time Lambda 26371500 527430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07151e+03 1.21804e+04 3.76026e+01 7.90211e+01 -9.07547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52719e+04 -1.53504e+04 -1.26008e+05 3.10410e+04 -9.49674e+04 Temperature Pressure (bar) Constr. rmsd 2.96922e+02 2.20442e+01 1.89452e-04 DD step 26371999 load imb.: force 20.0% Step Time Lambda 26372000 527440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03273e+03 1.22538e+04 4.00355e+01 6.39781e+01 -9.09046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51142e+04 -1.53585e+04 -1.25987e+05 3.10436e+04 -9.49432e+04 Temperature Pressure (bar) Constr. rmsd 2.96947e+02 3.16692e+01 1.91534e-04 DD step 26372499 load imb.: force 22.6% Step Time Lambda 26372500 527450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01314e+03 1.25162e+04 4.54243e+01 5.97557e+01 -9.09834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50997e+04 -1.52910e+04 -1.25740e+05 3.12820e+04 -9.44575e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 -2.07998e+01 1.97404e-04 DD step 26372999 load imb.: force 22.9% Step Time Lambda 26373000 527460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03516e+03 1.21909e+04 2.55053e+01 6.68838e+01 -9.08294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50036e+04 -1.52286e+04 -1.25743e+05 3.16693e+04 -9.40738e+04 Temperature Pressure (bar) Constr. rmsd 3.02933e+02 3.59778e+01 1.93294e-04 DD step 26373499 load imb.: force 21.7% Step Time Lambda 26373500 527470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95490e+03 1.25983e+04 2.91557e+01 5.61713e+01 -9.11303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51442e+04 -1.53364e+04 -1.25972e+05 3.14137e+04 -9.45587e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 -4.44201e+01 1.89264e-04 DD step 26373999 load imb.: force 21.8% Step Time Lambda 26374000 527480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05469e+03 1.22397e+04 4.61107e+01 4.73768e+01 -9.14143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49627e+04 -1.52825e+04 -1.26272e+05 3.14304e+04 -9.48412e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 -5.57771e+01 2.02116e-04 DD step 26374499 load imb.: force 21.1% Step Time Lambda 26374500 527490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20436e+03 1.23756e+04 3.30714e+01 5.77071e+01 -9.11231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46527e+04 -1.52530e+04 -1.25358e+05 3.16426e+04 -9.37155e+04 Temperature Pressure (bar) Constr. rmsd 3.02677e+02 2.55570e+01 1.90666e-04 DD step 26374999 load imb.: force 23.4% Step Time Lambda 26375000 527500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00009e+03 1.22579e+04 2.40296e+01 9.43400e+01 -9.06469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52738e+04 -1.53594e+04 -1.25904e+05 3.14209e+04 -9.44829e+04 Temperature Pressure (bar) Constr. rmsd 3.00557e+02 2.80397e+01 1.96469e-04 DD step 26375499 load imb.: force 20.9% Step Time Lambda 26375500 527510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93095e+03 1.21866e+04 4.85196e+01 8.32771e+01 -9.11251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50191e+04 -1.51778e+04 -1.26073e+05 3.15827e+04 -9.44900e+04 Temperature Pressure (bar) Constr. rmsd 3.02103e+02 1.13533e+01 1.93740e-04 DD step 26375999 load imb.: force 21.8% Step Time Lambda 26376000 527520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07783e+03 1.21651e+04 3.03475e+01 7.14734e+01 -9.10863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45598e+04 -1.51735e+04 -1.25475e+05 3.14756e+04 -9.39991e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 -2.46761e+01 1.98265e-04 DD step 26376499 load imb.: force 19.4% Step Time Lambda 26376500 527530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98888e+03 1.22719e+04 5.97759e+01 5.33325e+01 -9.10532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50601e+04 -1.52738e+04 -1.26013e+05 3.11584e+04 -9.48547e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 4.34958e+01 1.95321e-04 DD step 26376999 load imb.: force 24.1% Step Time Lambda 26377000 527540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03256e+03 1.23389e+04 3.03239e+01 4.33548e+01 -9.10585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50674e+04 -1.53638e+04 -1.26045e+05 3.11296e+04 -9.49150e+04 Temperature Pressure (bar) Constr. rmsd 2.97770e+02 -8.26470e+01 2.00642e-04 DD step 26377499 load imb.: force 21.0% Step Time Lambda 26377500 527550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18538e+03 1.20041e+04 2.95378e+01 5.73636e+01 -9.12889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42991e+04 -1.52275e+04 -1.25539e+05 3.07150e+04 -9.48240e+04 Temperature Pressure (bar) Constr. rmsd 2.93804e+02 -2.05185e+01 2.05259e-04 DD step 26377999 load imb.: force 20.7% Step Time Lambda 26378000 527560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92000e+03 1.21489e+04 3.68175e+01 6.24440e+01 -9.04597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49757e+04 -1.51668e+04 -1.25434e+05 3.15289e+04 -9.39050e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 -5.98097e+00 2.01240e-04 DD step 26378499 load imb.: force 23.1% Step Time Lambda 26378500 527570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14645e+03 1.22207e+04 3.88515e+01 6.69285e+01 -9.09155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42974e+04 -1.51937e+04 -1.24934e+05 3.13276e+04 -9.36062e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 -4.27971e+01 2.01356e-04 DD step 26378999 load imb.: force 19.7% Step Time Lambda 26379000 527580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06212e+03 1.20657e+04 3.89783e+01 8.14877e+01 -9.03752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46708e+04 -1.51889e+04 -1.24987e+05 3.17619e+04 -9.32247e+04 Temperature Pressure (bar) Constr. rmsd 3.03818e+02 8.19691e+01 2.02972e-04 DD step 26379499 load imb.: force 18.2% Step Time Lambda 26379500 527590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07835e+03 1.23455e+04 4.22953e+01 6.22885e+01 -9.13235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47535e+04 -1.53025e+04 -1.25851e+05 3.16388e+04 -9.42124e+04 Temperature Pressure (bar) Constr. rmsd 3.02640e+02 -5.14337e+01 1.93480e-04 DD step 26379999 load imb.: force 23.4% Step Time Lambda 26380000 527600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22911e+03 1.22904e+04 2.03743e+01 8.43400e+01 -9.11623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49866e+04 -1.53760e+04 -1.25901e+05 3.12686e+04 -9.46322e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 -7.07618e-01 2.01949e-04 DD step 26380499 load imb.: force 23.4% Step Time Lambda 26380500 527610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96046e+03 1.23193e+04 2.51081e+01 7.58079e+01 -9.09471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44538e+04 -1.52383e+04 -1.25258e+05 3.10807e+04 -9.41778e+04 Temperature Pressure (bar) Constr. rmsd 2.97302e+02 -1.76008e+01 1.92997e-04 DD step 26380999 load imb.: force 20.3% Step Time Lambda 26381000 527620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20898e+03 1.25734e+04 3.66041e+01 5.60807e+01 -9.08316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54308e+04 -1.53508e+04 -1.25738e+05 3.17689e+04 -9.39692e+04 Temperature Pressure (bar) Constr. rmsd 3.03885e+02 -6.43446e+00 1.95471e-04 DD step 26381499 load imb.: force 19.9% Step Time Lambda 26381500 527630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19536e+03 1.23230e+04 3.42128e+01 4.96643e+01 -9.09637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52141e+04 -1.53795e+04 -1.25955e+05 3.12795e+04 -9.46757e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 -4.09667e+01 2.13893e-04 DD step 26381999 load imb.: force 22.8% Step Time Lambda 26382000 527640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21553e+03 1.23556e+04 4.17501e+01 7.76143e+01 -9.04229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51701e+04 -1.52818e+04 -1.25184e+05 3.10186e+04 -9.41658e+04 Temperature Pressure (bar) Constr. rmsd 2.96708e+02 -4.65954e+00 1.77287e-04 DD step 26382499 load imb.: force 21.7% Step Time Lambda 26382500 527650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00389e+03 1.22318e+04 4.45064e+01 5.70175e+01 -9.07667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45299e+04 -1.53776e+04 -1.25337e+05 3.11923e+04 -9.41447e+04 Temperature Pressure (bar) Constr. rmsd 2.98370e+02 3.89053e+01 2.08526e-04 DD step 26382999 load imb.: force 19.5% Step Time Lambda 26383000 527660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97329e+03 1.23299e+04 3.29483e+01 5.90053e+01 -9.03238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47700e+04 -1.52739e+04 -1.24973e+05 3.13318e+04 -9.36408e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 3.47595e+01 1.90541e-04 DD step 26383499 load imb.: force 18.8% Step Time Lambda 26383500 527670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02156e+03 1.24773e+04 2.13548e+01 6.53468e+01 -9.07564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52493e+04 -1.52285e+04 -1.25649e+05 3.13512e+04 -9.42974e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 -5.16971e+01 2.05305e-04 DD step 26383999 load imb.: force 20.8% Step Time Lambda 26384000 527680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98567e+03 1.22700e+04 2.98366e+01 5.93688e+01 -9.12525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45239e+04 -1.52061e+04 -1.25638e+05 3.17531e+04 -9.38844e+04 Temperature Pressure (bar) Constr. rmsd 3.03734e+02 3.04301e+01 1.97046e-04 DD step 26384499 load imb.: force 20.3% Step Time Lambda 26384500 527690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00709e+03 1.24390e+04 3.13885e+01 4.85801e+01 -9.08341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50540e+04 -1.53854e+04 -1.25748e+05 3.14986e+04 -9.42490e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 3.97237e+01 1.93940e-04 DD step 26384999 load imb.: force 23.9% Step Time Lambda 26385000 527700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21692e+03 1.22914e+04 3.22675e+01 6.66718e+01 -9.10612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50514e+04 -1.52260e+04 -1.25731e+05 3.16903e+04 -9.40411e+04 Temperature Pressure (bar) Constr. rmsd 3.03133e+02 -3.03385e+01 1.95133e-04 DD step 26385499 load imb.: force 18.5% Step Time Lambda 26385500 527710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10870e+03 1.24300e+04 2.98814e+01 4.93481e+01 -9.11056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54344e+04 -1.53026e+04 -1.26225e+05 3.16334e+04 -9.45913e+04 Temperature Pressure (bar) Constr. rmsd 3.02589e+02 4.54994e-01 2.01096e-04 DD step 26385999 load imb.: force 19.4% Step Time Lambda 26386000 527720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28559e+03 1.22132e+04 2.75280e+01 6.22376e+01 -9.08108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45758e+04 -1.52771e+04 -1.25075e+05 3.13816e+04 -9.36937e+04 Temperature Pressure (bar) Constr. rmsd 3.00180e+02 7.04078e+01 1.88876e-04 DD step 26386499 load imb.: force 18.3% Step Time Lambda 26386500 527730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17140e+03 1.23172e+04 2.26632e+01 5.72869e+01 -9.08234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51073e+04 -1.53718e+04 -1.25734e+05 3.12449e+04 -9.44891e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 4.09299e+01 2.01590e-04 DD step 26386999 load imb.: force 21.8% Step Time Lambda 26387000 527740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04872e+03 1.20961e+04 4.26846e+01 6.14862e+01 -9.08212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48254e+04 -1.52807e+04 -1.25678e+05 3.15516e+04 -9.41267e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 -3.09202e+01 1.93524e-04 DD step 26387499 load imb.: force 21.1% Step Time Lambda 26387500 527750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25367e+03 1.22792e+04 1.87943e+01 6.00386e+01 -9.10867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47029e+04 -1.52170e+04 -1.25395e+05 3.16205e+04 -9.37744e+04 Temperature Pressure (bar) Constr. rmsd 3.02465e+02 -1.04451e+02 1.95836e-04 DD step 26387999 load imb.: force 24.3% Step Time Lambda 26388000 527760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01368e+03 1.23328e+04 4.89460e+01 7.10697e+01 -9.04538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50845e+04 -1.52556e+04 -1.25327e+05 3.11160e+04 -9.42115e+04 Temperature Pressure (bar) Constr. rmsd 2.97640e+02 -8.85565e+00 1.91206e-04 DD step 26388499 load imb.: force 17.9% Step Time Lambda 26388500 527770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82763e+03 1.23917e+04 3.00444e+01 7.22530e+01 -9.05012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46155e+04 -1.52514e+04 -1.25046e+05 3.16308e+04 -9.34157e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 -9.42762e+01 2.05931e-04 DD step 26388999 load imb.: force 19.7% Step Time Lambda 26389000 527780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08813e+03 1.22964e+04 2.51988e+01 7.37739e+01 -9.06179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44863e+04 -1.52496e+04 -1.24870e+05 3.18111e+04 -9.30591e+04 Temperature Pressure (bar) Constr. rmsd 3.04288e+02 1.92476e+01 1.93296e-04 DD step 26389499 load imb.: force 22.7% Step Time Lambda 26389500 527790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22900e+03 1.22651e+04 3.84460e+01 3.96649e+01 -9.07035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43640e+04 -1.52248e+04 -1.24720e+05 3.12828e+04 -9.34373e+04 Temperature Pressure (bar) Constr. rmsd 2.99235e+02 4.75468e+01 1.94147e-04 DD step 26389999 load imb.: force 20.9% Step Time Lambda 26390000 527800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90598e+03 1.23502e+04 3.96264e+01 6.17195e+01 -9.10252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49575e+04 -1.52220e+04 -1.25847e+05 3.10002e+04 -9.48470e+04 Temperature Pressure (bar) Constr. rmsd 2.96532e+02 -5.22838e+01 1.84469e-04 DD step 26390499 load imb.: force 21.8% Step Time Lambda 26390500 527810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91906e+03 1.23583e+04 3.25361e+01 6.61049e+01 -9.04116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46728e+04 -1.53657e+04 -1.25074e+05 3.16123e+04 -9.34618e+04 Temperature Pressure (bar) Constr. rmsd 3.02387e+02 3.36029e+01 1.97095e-04 DD step 26390999 load imb.: force 19.3% Step Time Lambda 26391000 527820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01289e+03 1.22729e+04 3.26299e+01 6.35802e+01 -9.04961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49143e+04 -1.52735e+04 -1.25302e+05 3.10312e+04 -9.42706e+04 Temperature Pressure (bar) Constr. rmsd 2.96829e+02 5.71270e+00 1.90680e-04 DD step 26391499 load imb.: force 20.0% Step Time Lambda 26391500 527830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99597e+03 1.23617e+04 3.33734e+01 6.97784e+01 -9.11811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46295e+04 -1.51170e+04 -1.25467e+05 3.14022e+04 -9.40646e+04 Temperature Pressure (bar) Constr. rmsd 3.00377e+02 -3.63048e+01 1.98014e-04 DD step 26391999 load imb.: force 23.2% Step Time Lambda 26392000 527840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10901e+03 1.22262e+04 4.26709e+01 5.68476e+01 -9.10429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44017e+04 -1.52664e+04 -1.25276e+05 3.13638e+04 -9.39126e+04 Temperature Pressure (bar) Constr. rmsd 3.00010e+02 7.11557e+01 1.90780e-04 DD step 26392499 load imb.: force 24.5% Step Time Lambda 26392500 527850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04856e+03 1.22610e+04 3.56886e+01 5.68018e+01 -9.09550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52729e+04 -1.52443e+04 -1.26070e+05 3.16777e+04 -9.43925e+04 Temperature Pressure (bar) Constr. rmsd 3.03013e+02 -4.80104e+01 2.01931e-04 DD step 26392999 load imb.: force 23.4% Step Time Lambda 26393000 527860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78144e+03 1.21072e+04 4.85759e+01 4.95226e+01 -9.05401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53987e+04 -1.50302e+04 -1.25982e+05 3.14492e+04 -9.45331e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 1.19714e+02 1.91498e-04 DD step 26393499 load imb.: force 22.6% Step Time Lambda 26393500 527870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02232e+03 1.24959e+04 4.74283e+01 4.81808e+01 -9.06584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48420e+04 -1.52697e+04 -1.25156e+05 3.15811e+04 -9.35752e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 -8.09147e+01 1.99504e-04 DD step 26393999 load imb.: force 24.7% Step Time Lambda 26394000 527880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03298e+03 1.25020e+04 3.09300e+01 6.31917e+01 -9.04507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53589e+04 -1.54559e+04 -1.25636e+05 3.18769e+04 -9.37595e+04 Temperature Pressure (bar) Constr. rmsd 3.04918e+02 -7.57604e+01 2.05156e-04 DD step 26394499 load imb.: force 19.8% Step Time Lambda 26394500 527890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15859e+03 1.23681e+04 3.45737e+01 5.19714e+01 -9.07766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48798e+04 -1.53662e+04 -1.25409e+05 3.14093e+04 -9.40000e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 -4.78111e+01 1.98603e-04 DD step 26394999 load imb.: force 19.5% Step Time Lambda 26395000 527900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03588e+03 1.23504e+04 3.32373e+01 5.29783e+01 -9.07407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51602e+04 -1.53785e+04 -1.25807e+05 3.12552e+04 -9.45517e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 2.30904e+01 1.80401e-04 DD step 26395499 load imb.: force 21.6% Step Time Lambda 26395500 527910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98387e+03 1.22055e+04 3.25826e+01 4.39436e+01 -9.08544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47449e+04 -1.52414e+04 -1.25575e+05 3.11637e+04 -9.44112e+04 Temperature Pressure (bar) Constr. rmsd 2.98096e+02 2.71525e+01 1.89271e-04 DD step 26395999 load imb.: force 20.3% Step Time Lambda 26396000 527920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99933e+03 1.22338e+04 3.78209e+01 5.39786e+01 -9.10254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45526e+04 -1.51238e+04 -1.25377e+05 3.15004e+04 -9.38764e+04 Temperature Pressure (bar) Constr. rmsd 3.01317e+02 1.57826e+01 2.02575e-04 DD step 26396499 load imb.: force 22.8% Step Time Lambda 26396500 527930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01661e+03 1.22989e+04 3.85119e+01 4.86778e+01 -9.03689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46602e+04 -1.52724e+04 -1.24899e+05 3.15983e+04 -9.33005e+04 Temperature Pressure (bar) Constr. rmsd 3.02253e+02 -1.48486e+01 2.01921e-04 DD step 26396999 load imb.: force 18.2% Step Time Lambda 26397000 527940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07579e+03 1.23791e+04 5.10306e+01 6.20010e+01 -9.11510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43978e+04 -1.51542e+04 -1.25135e+05 3.15000e+04 -9.36351e+04 Temperature Pressure (bar) Constr. rmsd 3.01313e+02 -1.37941e+01 1.87962e-04 DD step 26397499 load imb.: force 19.5% Step Time Lambda 26397500 527950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29848e+03 1.19977e+04 4.94722e+01 7.51234e+01 -9.11749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40678e+04 -1.51892e+04 -1.25011e+05 3.15450e+04 -9.34661e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 -3.54555e+01 1.96243e-04 DD step 26397999 load imb.: force 23.1% Step Time Lambda 26398000 527960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11123e+03 1.24278e+04 4.55887e+01 7.48360e+01 -9.10557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49978e+04 -1.53255e+04 -1.25720e+05 3.17059e+04 -9.40136e+04 Temperature Pressure (bar) Constr. rmsd 3.03283e+02 -6.02366e+01 1.87595e-04 DD step 26398499 load imb.: force 19.4% Step Time Lambda 26398500 527970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99134e+03 1.23819e+04 3.01517e+01 5.73124e+01 -9.14104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47562e+04 -1.51361e+04 -1.25842e+05 3.13016e+04 -9.45403e+04 Temperature Pressure (bar) Constr. rmsd 2.99415e+02 -6.95480e+01 1.97182e-04 DD step 26398999 load imb.: force 27.1% Step Time Lambda 26399000 527980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32222e+03 1.22504e+04 4.51086e+01 7.92999e+01 -9.12975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48606e+04 -1.52977e+04 -1.25759e+05 3.13270e+04 -9.44317e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 -2.52047e+01 1.92402e-04 DD step 26399499 load imb.: force 19.3% Step Time Lambda 26399500 527990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07032e+03 1.23923e+04 4.41123e+01 4.88545e+01 -9.12762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51105e+04 -1.52701e+04 -1.26101e+05 3.14517e+04 -9.46494e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 -5.26018e+01 2.02430e-04 DD step 26399999 load imb.: force 19.5% Step Time Lambda 26400000 528000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98874e+03 1.22658e+04 3.75155e+01 7.57812e+01 -9.04971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47517e+04 -1.52692e+04 -1.25150e+05 3.11031e+04 -9.40471e+04 Temperature Pressure (bar) Constr. rmsd 2.97516e+02 3.53675e+01 1.90104e-04 DD step 26400499 load imb.: force 21.3% Step Time Lambda 26400500 528010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12728e+03 1.19281e+04 3.38340e+01 5.54077e+01 -9.12898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44185e+04 -1.51492e+04 -1.25713e+05 3.10216e+04 -9.46914e+04 Temperature Pressure (bar) Constr. rmsd 2.96736e+02 2.65555e+01 1.89976e-04 DD step 26400999 load imb.: force 18.7% Step Time Lambda 26401000 528020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04294e+03 1.24308e+04 3.02564e+01 8.16726e+01 -9.12702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48451e+04 -1.53519e+04 -1.25882e+05 3.14580e+04 -9.44236e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 2.88722e+01 1.89111e-04 DD step 26401499 load imb.: force 24.3% Step Time Lambda 26401500 528030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04519e+03 1.22407e+04 4.27779e+01 4.52509e+01 -9.05480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46779e+04 -1.53476e+04 -1.25200e+05 3.11689e+04 -9.40306e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 1.02366e+01 1.82619e-04 DD step 26401999 load imb.: force 17.3% Step Time Lambda 26402000 528040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17203e+03 1.23752e+04 4.78901e+01 4.65395e+01 -9.06384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52463e+04 -1.52792e+04 -1.25522e+05 3.14157e+04 -9.41066e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 -1.14882e+01 1.93512e-04 DD step 26402499 load imb.: force 21.0% Step Time Lambda 26402500 528050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19430e+03 1.19389e+04 2.72003e+01 5.95886e+01 -9.12975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46220e+04 -1.52538e+04 -1.25953e+05 3.15016e+04 -9.44516e+04 Temperature Pressure (bar) Constr. rmsd 3.01328e+02 -2.73906e+01 1.95566e-04 DD step 26402999 load imb.: force 25.1% Step Time Lambda 26403000 528060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77688e+03 1.22268e+04 4.16205e+01 8.56271e+01 -9.10896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48457e+04 -1.52296e+04 -1.26034e+05 3.12947e+04 -9.47391e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 -5.54682e+01 2.00682e-04 DD step 26403499 load imb.: force 22.4% Step Time Lambda 26403500 528070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06837e+03 1.23567e+04 4.24417e+01 7.40176e+01 -9.09429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51733e+04 -1.51595e+04 -1.25734e+05 3.14011e+04 -9.43330e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 -2.38302e+01 2.00651e-04 DD step 26403999 load imb.: force 22.0% Step Time Lambda 26404000 528080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16073e+03 1.22156e+04 2.73491e+01 4.06678e+01 -9.07824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43586e+04 -1.52181e+04 -1.24915e+05 3.11160e+04 -9.37987e+04 Temperature Pressure (bar) Constr. rmsd 2.97640e+02 1.31773e+01 1.96266e-04 DD step 26404499 load imb.: force 21.1% Step Time Lambda 26404500 528090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12177e+03 1.21606e+04 3.93165e+01 5.48836e+01 -9.05461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48538e+04 -1.51727e+04 -1.25196e+05 3.17712e+04 -9.34248e+04 Temperature Pressure (bar) Constr. rmsd 3.03907e+02 -1.82981e+01 1.93563e-04 DD step 26404999 load imb.: force 22.3% Step Time Lambda 26405000 528100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90441e+03 1.24146e+04 1.51611e+01 4.91640e+01 -9.12153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52901e+04 -1.53383e+04 -1.26460e+05 3.10824e+04 -9.53779e+04 Temperature Pressure (bar) Constr. rmsd 2.97318e+02 -6.35262e+01 1.88219e-04 DD step 26405499 load imb.: force 19.9% Step Time Lambda 26405500 528110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12592e+03 1.22670e+04 1.38991e+01 3.71289e+01 -9.09536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47727e+04 -1.52442e+04 -1.25527e+05 3.12039e+04 -9.43227e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 -8.56032e+00 1.94495e-04 DD step 26405999 load imb.: force 21.1% Step Time Lambda 26406000 528120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08758e+03 1.22786e+04 3.50513e+01 6.87453e+01 -9.12800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51362e+04 -1.52759e+04 -1.26222e+05 3.13321e+04 -9.48900e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 -2.85793e+01 2.12584e-04 DD step 26406499 load imb.: force 19.8% Step Time Lambda 26406500 528130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28995e+03 1.23914e+04 3.16938e+01 5.45309e+01 -9.13824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49945e+04 -1.53006e+04 -1.25910e+05 3.14013e+04 -9.45087e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 -5.76521e+01 1.89555e-04 DD step 26406999 load imb.: force 19.1% Step Time Lambda 26407000 528140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24317e+03 1.24703e+04 2.68972e+01 7.09034e+01 -9.16394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46511e+04 -1.54342e+04 -1.25913e+05 3.16323e+04 -9.42812e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 9.24668e+01 2.05131e-04 DD step 26407499 load imb.: force 24.9% Step Time Lambda 26407500 528150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10634e+03 1.22735e+04 2.77574e+01 6.39891e+01 -9.04886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52598e+04 -1.53836e+04 -1.25660e+05 3.12331e+04 -9.44273e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 1.52019e+02 1.93764e-04 DD step 26407999 load imb.: force 19.9% Step Time Lambda 26408000 528160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08583e+03 1.25098e+04 3.19528e+01 7.19548e+01 -9.10510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45771e+04 -1.53498e+04 -1.25278e+05 3.12063e+04 -9.40721e+04 Temperature Pressure (bar) Constr. rmsd 2.98503e+02 9.64452e+00 1.82847e-04 DD step 26408499 load imb.: force 19.3% Step Time Lambda 26408500 528170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16211e+03 1.19929e+04 3.90826e+01 6.51268e+01 -9.06333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42746e+04 -1.52059e+04 -1.24855e+05 3.16201e+04 -9.32346e+04 Temperature Pressure (bar) Constr. rmsd 3.02462e+02 2.35573e-01 1.99723e-04 DD step 26408999 load imb.: force 19.6% Step Time Lambda 26409000 528180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98147e+03 1.23511e+04 4.78222e+01 5.24307e+01 -9.12212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42362e+04 -1.53028e+04 -1.25327e+05 3.12253e+04 -9.41021e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 -2.42533e+01 1.89975e-04 DD step 26409499 load imb.: force 22.1% Step Time Lambda 26409500 528190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21989e+03 1.24114e+04 2.49060e+01 5.17245e+01 -9.13873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54180e+04 -1.54045e+04 -1.26502e+05 3.16391e+04 -9.48627e+04 Temperature Pressure (bar) Constr. rmsd 3.02644e+02 1.51272e+01 2.10596e-04 DD step 26409999 load imb.: force 23.3% Step Time Lambda 26410000 528200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00735e+03 1.21169e+04 1.36512e+01 5.63961e+01 -9.06263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48840e+04 -1.51889e+04 -1.25505e+05 3.13612e+04 -9.41437e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 -2.21263e+01 2.00605e-04 DD step 26410499 load imb.: force 20.6% Step Time Lambda 26410500 528210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18022e+03 1.24036e+04 3.38648e+01 5.87826e+01 -9.09196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44970e+04 -1.53259e+04 -1.25066e+05 3.09395e+04 -9.41266e+04 Temperature Pressure (bar) Constr. rmsd 2.95951e+02 -9.54015e+00 1.97214e-04 DD step 26410999 load imb.: force 25.9% Step Time Lambda 26411000 528220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14966e+03 1.21507e+04 1.53290e+01 6.83512e+01 -9.14563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48801e+04 -1.52415e+04 -1.26194e+05 3.09383e+04 -9.52554e+04 Temperature Pressure (bar) Constr. rmsd 2.95940e+02 2.11755e+01 1.94750e-04 DD step 26411499 load imb.: force 18.7% Step Time Lambda 26411500 528230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09392e+03 1.20412e+04 3.48095e+01 6.15298e+01 -9.10233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50832e+04 -1.52224e+04 -1.26097e+05 3.10148e+04 -9.50826e+04 Temperature Pressure (bar) Constr. rmsd 2.96672e+02 4.72558e+01 1.93439e-04 DD step 26411999 load imb.: force 18.3% Step Time Lambda 26412000 528240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99915e+03 1.21913e+04 3.31730e+01 5.26079e+01 -9.17119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46265e+04 -1.52710e+04 -1.26333e+05 3.15602e+04 -9.47730e+04 Temperature Pressure (bar) Constr. rmsd 3.01889e+02 -6.91952e+01 1.96017e-04 DD step 26412499 load imb.: force 17.8% Step Time Lambda 26412500 528250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17259e+03 1.20980e+04 5.06289e+01 7.54238e+01 -9.09589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49223e+04 -1.53068e+04 -1.25791e+05 3.21305e+04 -9.36608e+04 Temperature Pressure (bar) Constr. rmsd 3.07344e+02 -6.05381e+01 1.98152e-04 DD step 26412999 load imb.: force 21.7% Step Time Lambda 26413000 528260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86463e+03 1.21818e+04 3.17591e+01 5.77053e+01 -9.05381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43905e+04 -1.52056e+04 -1.24998e+05 3.12008e+04 -9.37975e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 3.64800e+01 1.99202e-04 DD step 26413499 load imb.: force 18.3% Step Time Lambda 26413500 528270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97940e+03 1.23437e+04 2.60232e+01 8.48852e+01 -9.08326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51951e+04 -1.52162e+04 -1.25810e+05 3.15546e+04 -9.42553e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 2.42806e+01 1.96176e-04 DD step 26413999 load imb.: force 19.1% Step Time Lambda 26414000 528280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07081e+03 1.23513e+04 4.89134e+01 1.02056e+02 -9.05680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45675e+04 -1.51747e+04 -1.24737e+05 3.14440e+04 -9.32932e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 -3.06339e+01 1.93424e-04 DD step 26414499 load imb.: force 21.3% Step Time Lambda 26414500 528290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00596e+03 1.23435e+04 3.10407e+01 7.75574e+01 -9.10114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47654e+04 -1.51855e+04 -1.25504e+05 3.13052e+04 -9.41991e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 -5.39651e+01 2.05765e-04 DD step 26414999 load imb.: force 21.4% Step Time Lambda 26415000 528300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18417e+03 1.23163e+04 3.42320e+01 6.45791e+01 -9.13668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48042e+04 -1.54934e+04 -1.26065e+05 3.09961e+04 -9.50691e+04 Temperature Pressure (bar) Constr. rmsd 2.96492e+02 9.83902e+01 1.94733e-04 DD step 26415499 load imb.: force 18.8% Step Time Lambda 26415500 528310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06993e+03 1.22773e+04 2.83128e+01 4.48219e+01 -9.12506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46234e+04 -1.52531e+04 -1.25707e+05 3.19784e+04 -9.37282e+04 Temperature Pressure (bar) Constr. rmsd 3.05889e+02 -6.55041e+00 2.15083e-04 DD step 26415999 load imb.: force 18.3% Step Time Lambda 26416000 528320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89586e+03 1.21308e+04 2.39992e+01 5.46172e+01 -9.08504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46674e+04 -1.51911e+04 -1.25604e+05 3.14544e+04 -9.41492e+04 Temperature Pressure (bar) Constr. rmsd 3.00877e+02 -1.88029e+01 1.91127e-04 DD step 26416499 load imb.: force 20.5% Step Time Lambda 26416500 528330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04705e+03 1.24559e+04 4.43976e+01 7.18458e+01 -9.16424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50638e+04 -1.53382e+04 -1.26425e+05 3.12858e+04 -9.51393e+04 Temperature Pressure (bar) Constr. rmsd 2.99264e+02 -6.71675e+01 1.96969e-04 DD step 26416999 load imb.: force 27.3% Step Time Lambda 26417000 528340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15072e+03 1.22041e+04 3.05175e+01 7.81642e+01 -9.13473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50644e+04 -1.53241e+04 -1.26272e+05 3.13183e+04 -9.49540e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 5.09814e+01 2.02937e-04 DD step 26417499 load imb.: force 19.5% Step Time Lambda 26417500 528350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15691e+03 1.22828e+04 2.43347e+01 8.11745e+01 -9.10977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50820e+04 -1.52036e+04 -1.25838e+05 3.20156e+04 -9.38225e+04 Temperature Pressure (bar) Constr. rmsd 3.06245e+02 -9.03451e+01 2.00426e-04 DD step 26417999 load imb.: force 17.6% Step Time Lambda 26418000 528360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08280e+03 1.23091e+04 2.66524e+01 4.99950e+01 -9.09407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45010e+04 -1.51197e+04 -1.25093e+05 3.11265e+04 -9.39663e+04 Temperature Pressure (bar) Constr. rmsd 2.97740e+02 -5.33452e+01 1.96466e-04 DD step 26418499 load imb.: force 18.9% Step Time Lambda 26418500 528370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08204e+03 1.23950e+04 3.15813e+01 8.27870e+01 -9.10876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53306e+04 -1.53208e+04 -1.26148e+05 3.16011e+04 -9.45465e+04 Temperature Pressure (bar) Constr. rmsd 3.02280e+02 -3.29523e+01 1.89125e-04 DD step 26418999 load imb.: force 21.1% Step Time Lambda 26419000 528380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09618e+03 1.20999e+04 2.73956e+01 6.08155e+01 -9.06471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53612e+04 -1.52974e+04 -1.26021e+05 3.12438e+04 -9.47776e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 -4.82798e+01 1.89594e-04 DD step 26419499 load imb.: force 24.5% Step Time Lambda 26419500 528390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95079e+03 1.23332e+04 3.82914e+01 6.44759e+01 -9.10449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50001e+04 -1.52624e+04 -1.25921e+05 3.12827e+04 -9.46380e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 -8.14606e+01 2.11599e-04 DD step 26419999 load imb.: force 21.1% Step Time Lambda 26420000 528400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14459e+03 1.24195e+04 3.54241e+01 6.94699e+01 -9.09022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56843e+04 -1.53855e+04 -1.26303e+05 3.08876e+04 -9.54155e+04 Temperature Pressure (bar) Constr. rmsd 2.95455e+02 3.56020e+01 2.02556e-04 DD step 26420499 load imb.: force 21.9% Step Time Lambda 26420500 528410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01251e+03 1.20937e+04 3.00482e+01 5.28682e+01 -9.05866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44049e+04 -1.52116e+04 -1.25014e+05 3.13331e+04 -9.36809e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 -3.05031e+01 2.09892e-04 DD step 26420999 load imb.: force 21.9% Step Time Lambda 26421000 528420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12018e+03 1.23235e+04 3.19716e+01 8.55978e+01 -9.10070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52933e+04 -1.53016e+04 -1.26041e+05 3.15713e+04 -9.44693e+04 Temperature Pressure (bar) Constr. rmsd 3.01994e+02 2.65339e+01 1.91854e-04 DD step 26421499 load imb.: force 24.3% Step Time Lambda 26421500 528430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97302e+03 1.22416e+04 3.77217e+01 6.67960e+01 -9.04605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52135e+04 -1.53954e+04 -1.25750e+05 3.15074e+04 -9.42429e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 1.06130e+02 1.90104e-04 DD step 26421999 load imb.: force 19.7% Step Time Lambda 26422000 528440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96244e+03 1.22092e+04 3.62107e+01 5.39884e+01 -9.16019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41944e+04 -1.52804e+04 -1.25815e+05 3.12809e+04 -9.45340e+04 Temperature Pressure (bar) Constr. rmsd 2.99218e+02 -1.70736e+02 1.96084e-04 DD step 26422499 load imb.: force 21.8% Step Time Lambda 26422500 528450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08072e+03 1.22820e+04 3.66529e+01 5.63642e+01 -9.07391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51308e+04 -1.53219e+04 -1.25736e+05 3.12170e+04 -9.45190e+04 Temperature Pressure (bar) Constr. rmsd 2.98606e+02 -2.61028e+01 2.03022e-04 DD step 26422999 load imb.: force 21.4% Step Time Lambda 26423000 528460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86091e+03 1.21494e+04 3.81317e+01 6.59151e+01 -9.10443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43691e+04 -1.50803e+04 -1.25379e+05 3.17089e+04 -9.36704e+04 Temperature Pressure (bar) Constr. rmsd 3.03311e+02 -7.93162e+00 1.94824e-04 DD step 26423499 load imb.: force 17.2% Step Time Lambda 26423500 528470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16563e+03 1.24763e+04 3.25510e+01 6.84345e+01 -9.07836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50549e+04 -1.53449e+04 -1.25440e+05 3.14225e+04 -9.40180e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 7.74061e+00 1.87040e-04 DD step 26423999 load imb.: force 19.5% Step Time Lambda 26424000 528480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03749e+03 1.22162e+04 2.80511e+01 6.37156e+01 -9.14038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46199e+04 -1.53442e+04 -1.26022e+05 3.09420e+04 -9.50805e+04 Temperature Pressure (bar) Constr. rmsd 2.95975e+02 -2.63601e+01 1.86702e-04 DD step 26424499 load imb.: force 24.4% Step Time Lambda 26424500 528490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05202e+03 1.25556e+04 5.24924e+01 6.51873e+01 -9.13273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55402e+04 -1.53892e+04 -1.26531e+05 3.12177e+04 -9.53137e+04 Temperature Pressure (bar) Constr. rmsd 2.98613e+02 8.46547e+01 1.94902e-04 DD step 26424999 load imb.: force 19.3% Step Time Lambda 26425000 528500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20910e+03 1.21459e+04 1.99561e+01 5.12417e+01 -9.09124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46226e+04 -1.53045e+04 -1.25413e+05 3.12298e+04 -9.41834e+04 Temperature Pressure (bar) Constr. rmsd 2.98728e+02 3.32139e+01 1.87113e-04 DD step 26425499 load imb.: force 26.5% Step Time Lambda 26425500 528510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02383e+03 1.22076e+04 2.10546e+01 6.93615e+01 -9.12638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48895e+04 -1.52242e+04 -1.26056e+05 3.09661e+04 -9.50896e+04 Temperature Pressure (bar) Constr. rmsd 2.96206e+02 5.79243e+01 1.96871e-04 DD step 26425999 load imb.: force 20.7% Step Time Lambda 26426000 528520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01988e+03 1.22090e+04 3.45743e+01 5.54710e+01 -9.15063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39519e+04 -1.52272e+04 -1.25366e+05 3.11223e+04 -9.42442e+04 Temperature Pressure (bar) Constr. rmsd 2.97700e+02 -3.77227e+01 2.02392e-04 DD step 26426499 load imb.: force 19.9% Step Time Lambda 26426500 528530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99420e+03 1.23626e+04 3.83984e+01 7.84539e+01 -9.12154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50018e+04 -1.52379e+04 -1.25981e+05 3.14190e+04 -9.45623e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 -3.32515e+00 2.04460e-04 DD step 26426999 load imb.: force 20.7% Step Time Lambda 26427000 528540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19820e+03 1.20075e+04 2.55251e+01 5.71621e+01 -9.14275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44001e+04 -1.52925e+04 -1.25832e+05 3.10436e+04 -9.47882e+04 Temperature Pressure (bar) Constr. rmsd 2.96947e+02 -3.30958e+01 1.97290e-04 DD step 26427499 load imb.: force 19.3% Step Time Lambda 26427500 528550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05429e+03 1.23818e+04 3.70318e+01 7.77226e+01 -9.10872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42731e+04 -1.52106e+04 -1.25020e+05 3.11148e+04 -9.39052e+04 Temperature Pressure (bar) Constr. rmsd 2.97628e+02 -5.35887e+01 1.85329e-04 DD step 26427999 load imb.: force 19.6% Step Time Lambda 26428000 528560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22007e+03 1.21464e+04 3.23433e+01 9.50146e+01 -9.10466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45369e+04 -1.52064e+04 -1.25296e+05 3.19653e+04 -9.33308e+04 Temperature Pressure (bar) Constr. rmsd 3.05764e+02 -5.92244e+01 1.90357e-04 DD step 26428499 load imb.: force 21.8% Step Time Lambda 26428500 528570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08414e+03 1.21900e+04 2.64290e+01 7.60477e+01 -9.12660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44466e+04 -1.52131e+04 -1.25549e+05 3.16889e+04 -9.38602e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 -5.13019e+01 2.09477e-04 DD step 26428999 load imb.: force 20.6% Step Time Lambda 26429000 528580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27435e+03 1.22217e+04 2.16299e+01 8.06078e+01 -9.10354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50559e+04 -1.53266e+04 -1.25820e+05 3.16504e+04 -9.41692e+04 Temperature Pressure (bar) Constr. rmsd 3.02751e+02 -4.80648e+01 1.95127e-04 DD step 26429499 load imb.: force 20.2% Step Time Lambda 26429500 528590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05915e+03 1.21713e+04 3.89688e+01 9.18373e+01 -9.08520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52580e+04 -1.54092e+04 -1.26158e+05 3.12837e+04 -9.48743e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 3.94138e+00 1.78722e-04 DD step 26429999 load imb.: force 19.0% Step Time Lambda 26430000 528600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16298e+03 1.21837e+04 2.98363e+01 7.01628e+01 -9.15516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47880e+04 -1.53395e+04 -1.26232e+05 3.10364e+04 -9.51959e+04 Temperature Pressure (bar) Constr. rmsd 2.96878e+02 -3.92288e+01 1.99553e-04 DD step 26430499 load imb.: force 22.6% Step Time Lambda 26430500 528610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92085e+03 1.22525e+04 2.90263e+01 6.62648e+01 -9.08728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44467e+04 -1.50980e+04 -1.25149e+05 3.14322e+04 -9.37166e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 -2.19126e+01 1.96423e-04 DD step 26430999 load imb.: force 24.3% Step Time Lambda 26431000 528620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98822e+03 1.21700e+04 2.99259e+01 6.76827e+01 -9.09844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42743e+04 -1.51840e+04 -1.25187e+05 3.15487e+04 -9.36383e+04 Temperature Pressure (bar) Constr. rmsd 3.01778e+02 2.74025e+01 1.98397e-04 DD step 26431499 load imb.: force 17.2% Step Time Lambda 26431500 528630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91938e+03 1.23346e+04 3.22665e+01 4.60645e+01 -9.10179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45808e+04 -1.51459e+04 -1.25412e+05 3.11951e+04 -9.42171e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 -3.14437e+01 1.90954e-04 DD step 26431999 load imb.: force 21.7% Step Time Lambda 26432000 528640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89550e+03 1.23696e+04 3.09311e+01 9.39680e+01 -9.13354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52736e+04 -1.54163e+04 -1.26635e+05 3.12821e+04 -9.53532e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 -1.93465e+01 1.99077e-04 DD step 26432499 load imb.: force 18.8% Step Time Lambda 26432500 528650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97572e+03 1.21198e+04 2.94230e+01 7.28929e+01 -9.08680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49017e+04 -1.53303e+04 -1.25902e+05 3.16605e+04 -9.42417e+04 Temperature Pressure (bar) Constr. rmsd 3.02848e+02 3.98471e+00 1.89203e-04 DD step 26432999 load imb.: force 21.0% Step Time Lambda 26433000 528660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02672e+03 1.23334e+04 3.27530e+01 4.91761e+01 -9.13481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41977e+04 -1.52639e+04 -1.25368e+05 3.11251e+04 -9.42426e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 -4.23726e+01 2.02568e-04 DD step 26433499 load imb.: force 21.9% Step Time Lambda 26433500 528670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11338e+03 1.22112e+04 2.33514e+01 4.35976e+01 -9.13603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50961e+04 -1.52114e+04 -1.26276e+05 3.14504e+04 -9.48259e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 1.43268e+02 2.10324e-04 DD step 26433999 load imb.: force 17.5% Step Time Lambda 26434000 528680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01849e+03 1.22478e+04 4.59107e+01 7.06274e+01 -9.10871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48109e+04 -1.52683e+04 -1.25783e+05 3.16985e+04 -9.40849e+04 Temperature Pressure (bar) Constr. rmsd 3.03212e+02 -3.01040e+01 2.01199e-04 DD step 26434499 load imb.: force 21.3% Step Time Lambda 26434500 528690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28275e+03 1.20688e+04 3.38546e+01 7.58551e+01 -9.12244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42039e+04 -1.53263e+04 -1.25293e+05 3.16480e+04 -9.36453e+04 Temperature Pressure (bar) Constr. rmsd 3.02729e+02 -7.13409e+01 1.91387e-04 DD step 26434999 load imb.: force 19.4% Step Time Lambda 26435000 528700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80646e+03 1.21722e+04 2.39520e+01 5.44704e+01 -9.12247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51351e+04 -1.52650e+04 -1.26568e+05 3.11124e+04 -9.54553e+04 Temperature Pressure (bar) Constr. rmsd 2.97605e+02 1.79886e+01 1.87635e-04 DD step 26435499 load imb.: force 24.8% Step Time Lambda 26435500 528710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99670e+03 1.22782e+04 2.43198e+01 6.36323e+01 -9.14109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51928e+04 -1.51531e+04 -1.26394e+05 3.17891e+04 -9.46049e+04 Temperature Pressure (bar) Constr. rmsd 3.04079e+02 -1.93982e+01 1.97944e-04 DD step 26435999 load imb.: force 24.6% Step Time Lambda 26436000 528720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99995e+03 1.22054e+04 4.18677e+01 5.68101e+01 -9.09667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47549e+04 -1.52690e+04 -1.25687e+05 3.13398e+04 -9.43468e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 4.50972e+01 1.99320e-04 DD step 26436499 load imb.: force 19.5% Step Time Lambda 26436500 528730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13580e+03 1.23349e+04 3.27508e+01 6.43635e+01 -9.12435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53224e+04 -1.53446e+04 -1.26343e+05 3.12023e+04 -9.51403e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 -4.78924e+01 1.92751e-04 DD step 26436999 load imb.: force 21.9% Step Time Lambda 26437000 528740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01076e+03 1.22197e+04 4.64561e+01 5.41718e+01 -9.12931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45413e+04 -1.50882e+04 -1.25592e+05 3.15436e+04 -9.40480e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 -2.85499e+00 1.99487e-04 DD step 26437499 load imb.: force 17.5% Step Time Lambda 26437500 528750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15972e+03 1.21730e+04 2.80515e+01 6.63163e+01 -9.12647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41018e+04 -1.51899e+04 -1.25129e+05 3.10514e+04 -9.40779e+04 Temperature Pressure (bar) Constr. rmsd 2.97022e+02 -5.86926e+01 1.93767e-04 DD step 26437999 load imb.: force 17.4% Step Time Lambda 26438000 528760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14045e+03 1.21614e+04 1.32782e+01 6.38346e+01 -9.13058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51501e+04 -1.52502e+04 -1.26327e+05 3.13863e+04 -9.49407e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 8.20278e+01 1.90771e-04 DD step 26438499 load imb.: force 24.7% Step Time Lambda 26438500 528770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93005e+03 1.22566e+04 4.22736e+01 5.89017e+01 -9.07257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52540e+04 -1.52461e+04 -1.25938e+05 3.15033e+04 -9.44347e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 9.01747e+01 2.07619e-04 DD step 26438999 load imb.: force 21.5% Step Time Lambda 26439000 528780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87006e+03 1.23412e+04 2.52315e+01 5.74751e+01 -9.14644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53023e+04 -1.53976e+04 -1.26870e+05 3.12826e+04 -9.55877e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 2.10832e+01 1.97671e-04 DD step 26439499 load imb.: force 24.8% Step Time Lambda 26439500 528790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93034e+03 1.19952e+04 3.13532e+01 4.22023e+01 -9.20662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42974e+04 -1.51467e+04 -1.26511e+05 3.12370e+04 -9.52742e+04 Temperature Pressure (bar) Constr. rmsd 2.98797e+02 -1.04150e+02 1.89810e-04 DD step 26439999 load imb.: force 22.7% Step Time Lambda 26440000 528800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23070e+03 1.20986e+04 3.31384e+01 4.14273e+01 -9.15379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48416e+04 -1.51829e+04 -1.26158e+05 3.14067e+04 -9.47518e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 -1.05602e+01 1.88527e-04 DD step 26440499 load imb.: force 19.2% Step Time Lambda 26440500 528810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11217e+03 1.21537e+04 3.00173e+01 6.19280e+01 -9.16083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45459e+04 -1.51381e+04 -1.25934e+05 3.19799e+04 -9.39545e+04 Temperature Pressure (bar) Constr. rmsd 3.05903e+02 2.82518e+01 1.99091e-04 DD step 26440999 load imb.: force 23.0% Step Time Lambda 26441000 528820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12669e+03 1.18993e+04 2.35181e+01 3.72679e+01 -9.10360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47005e+04 -1.51553e+04 -1.25805e+05 3.14947e+04 -9.43103e+04 Temperature Pressure (bar) Constr. rmsd 3.01262e+02 -3.83181e+01 1.99116e-04 DD step 26441499 load imb.: force 22.9% Step Time Lambda 26441500 528830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98038e+03 1.24210e+04 2.83986e+01 4.99617e+01 -9.11304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53834e+04 -1.53197e+04 -1.26354e+05 3.13534e+04 -9.50004e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 -4.22921e+01 1.92155e-04 DD step 26441999 load imb.: force 19.5% Step Time Lambda 26442000 528840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06658e+03 1.21983e+04 2.23865e+01 7.31817e+01 -9.19052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48379e+04 -1.52985e+04 -1.26681e+05 3.13724e+04 -9.53088e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 -3.12428e+00 1.88606e-04 DD step 26442499 load imb.: force 18.6% Step Time Lambda 26442500 528850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28526e+03 1.22810e+04 3.69230e+01 6.00584e+01 -9.07828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46315e+04 -1.53767e+04 -1.25128e+05 3.16498e+04 -9.34779e+04 Temperature Pressure (bar) Constr. rmsd 3.02746e+02 7.12625e+01 1.95291e-04 DD step 26442999 load imb.: force 22.4% Step Time Lambda 26443000 528860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05937e+03 1.21315e+04 3.44099e+01 5.63322e+01 -9.10499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40565e+04 -1.51933e+04 -1.25018e+05 3.13305e+04 -9.36876e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 -1.00793e+02 2.02918e-04 DD step 26443499 load imb.: force 20.5% Step Time Lambda 26443500 528870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97071e+03 1.21841e+04 2.56714e+01 6.52602e+01 -9.13618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47128e+04 -1.52128e+04 -1.26042e+05 3.14984e+04 -9.45433e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 7.57062e+00 1.94199e-04 DD step 26443999 load imb.: force 18.2% Step Time Lambda 26444000 528880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02157e+03 1.20685e+04 2.46635e+01 7.92849e+01 -9.10358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43571e+04 -1.51861e+04 -1.25385e+05 3.15802e+04 -9.38048e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 -4.29044e+00 1.90580e-04 DD step 26444499 load imb.: force 18.4% Step Time Lambda 26444500 528890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29921e+03 1.21869e+04 4.89585e+01 8.00249e+01 -9.14744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47329e+04 -1.53343e+04 -1.25927e+05 3.14579e+04 -9.44686e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 3.13165e+01 1.93169e-04 DD step 26444999 load imb.: force 20.6% Step Time Lambda 26445000 528900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16125e+03 1.24930e+04 1.64600e+01 4.62051e+01 -9.15669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51826e+04 -1.55049e+04 -1.26537e+05 3.13967e+04 -9.51407e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 -1.55627e+01 1.97142e-04 DD step 26445499 load imb.: force 22.2% Step Time Lambda 26445500 528910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99797e+03 1.22213e+04 3.80331e+01 8.92199e+01 -9.09092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50387e+04 -1.52717e+04 -1.25873e+05 3.19070e+04 -9.39660e+04 Temperature Pressure (bar) Constr. rmsd 3.05206e+02 9.33617e+01 2.08224e-04 DD step 26445999 load imb.: force 18.7% Step Time Lambda 26446000 528920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89510e+03 1.23225e+04 4.57162e+01 6.87067e+01 -9.09700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49659e+04 -1.52131e+04 -1.25817e+05 3.17460e+04 -9.40710e+04 Temperature Pressure (bar) Constr. rmsd 3.03666e+02 7.06111e+00 1.95947e-04 DD step 26446499 load imb.: force 19.5% Step Time Lambda 26446500 528930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95699e+03 1.23097e+04 3.04690e+01 8.32665e+01 -9.01371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51203e+04 -1.53400e+04 -1.25217e+05 3.18424e+04 -9.33746e+04 Temperature Pressure (bar) Constr. rmsd 3.04588e+02 2.15283e+00 1.93144e-04 DD step 26446999 load imb.: force 23.1% Step Time Lambda 26447000 528940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91978e+03 1.23618e+04 1.46747e+01 4.17289e+01 -9.12864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55092e+04 -1.53248e+04 -1.26782e+05 3.14212e+04 -9.53611e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 6.51321e+01 2.09050e-04 DD step 26447499 load imb.: force 21.0% Step Time Lambda 26447500 528950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06670e+03 1.20891e+04 2.71082e+01 6.86662e+01 -9.08875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47356e+04 -1.50515e+04 -1.25423e+05 3.14726e+04 -9.39503e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 5.93819e+01 2.05818e-04 DD step 26447999 load imb.: force 25.8% Step Time Lambda 26448000 528960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13803e+03 1.22345e+04 3.69313e+01 5.38083e+01 -9.15397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47351e+04 -1.52587e+04 -1.26070e+05 3.15248e+04 -9.45455e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 6.05902e+01 1.90177e-04 DD step 26448499 load imb.: force 19.0% Step Time Lambda 26448500 528970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13021e+03 1.20089e+04 2.04939e+01 6.63482e+01 -9.13094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42476e+04 -1.52678e+04 -1.25599e+05 3.13101e+04 -9.42887e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 9.08624e+01 2.08269e-04 DD step 26448999 load imb.: force 18.2% Step Time Lambda 26449000 528980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04836e+03 1.21911e+04 2.65063e+01 6.95920e+01 -9.13203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47505e+04 -1.52147e+04 -1.25950e+05 3.12967e+04 -9.46532e+04 Temperature Pressure (bar) Constr. rmsd 2.99368e+02 5.20572e+01 2.02206e-04 DD step 26449499 load imb.: force 21.2% Step Time Lambda 26449500 528990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11461e+03 1.20597e+04 2.80393e+01 4.30065e+01 -9.11732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44126e+04 -1.51884e+04 -1.25529e+05 3.13452e+04 -9.41837e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 3.25653e+01 1.90749e-04 DD step 26449999 load imb.: force 18.0% Step Time Lambda 26450000 529000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98430e+03 1.22387e+04 3.49398e+01 7.07481e+01 -9.11499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48331e+04 -1.51370e+04 -1.25791e+05 3.16024e+04 -9.41890e+04 Temperature Pressure (bar) Constr. rmsd 3.02292e+02 -6.08112e+00 1.97369e-04 DD step 26450499 load imb.: force 20.5% Step Time Lambda 26450500 529010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16612e+03 1.21649e+04 3.12800e+01 5.83954e+01 -9.13861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48516e+04 -1.54937e+04 -1.26311e+05 3.16741e+04 -9.46366e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 -5.73040e+00 1.94668e-04 DD step 26450999 load imb.: force 18.9% Step Time Lambda 26451000 529020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02168e+03 1.21690e+04 1.65063e+01 7.49881e+01 -9.07369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44745e+04 -1.52953e+04 -1.25225e+05 3.13803e+04 -9.38443e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 1.87358e+01 1.97076e-04 DD step 26451499 load imb.: force 20.4% Step Time Lambda 26451500 529030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18427e+03 1.21405e+04 2.82894e+01 7.43087e+01 -9.12591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47022e+04 -1.52876e+04 -1.25822e+05 3.10738e+04 -9.47477e+04 Temperature Pressure (bar) Constr. rmsd 2.97236e+02 -6.57358e+01 1.84212e-04 DD step 26451999 load imb.: force 22.9% Step Time Lambda 26452000 529040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31997e+03 1.20394e+04 2.96256e+01 6.31354e+01 -9.11427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42541e+04 -1.51457e+04 -1.25090e+05 3.14800e+04 -9.36102e+04 Temperature Pressure (bar) Constr. rmsd 3.01122e+02 -2.24272e+01 1.88537e-04 DD step 26452499 load imb.: force 21.8% Step Time Lambda 26452500 529050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12029e+03 1.22219e+04 3.94123e+01 7.42217e+01 -9.12300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50947e+04 -1.52800e+04 -1.26149e+05 3.11559e+04 -9.49931e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 -7.39865e+01 2.09940e-04 DD step 26452999 load imb.: force 17.2% Step Time Lambda 26453000 529060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03756e+03 1.22244e+04 3.03596e+01 7.82376e+01 -9.14856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50676e+04 -1.53378e+04 -1.26521e+05 3.16498e+04 -9.48708e+04 Temperature Pressure (bar) Constr. rmsd 3.02746e+02 1.96708e+01 2.01683e-04 DD step 26453499 load imb.: force 20.5% Step Time Lambda 26453500 529070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01168e+03 1.22112e+04 2.15355e+01 4.43128e+01 -9.14530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46108e+04 -1.52058e+04 -1.25981e+05 3.16982e+04 -9.42827e+04 Temperature Pressure (bar) Constr. rmsd 3.03208e+02 7.08335e+01 1.93640e-04 DD step 26453999 load imb.: force 18.5% Step Time Lambda 26454000 529080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08046e+03 1.21894e+04 3.35265e+01 7.33613e+01 -9.10694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41011e+04 -1.51670e+04 -1.24961e+05 3.09645e+04 -9.39962e+04 Temperature Pressure (bar) Constr. rmsd 2.96190e+02 -2.42523e+01 1.96616e-04 DD step 26454499 load imb.: force 17.6% Step Time Lambda 26454500 529090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01284e+03 1.21935e+04 2.84560e+01 5.81452e+01 -9.06290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49603e+04 -1.51365e+04 -1.25433e+05 3.11736e+04 -9.42593e+04 Temperature Pressure (bar) Constr. rmsd 2.98191e+02 2.05914e+01 2.00947e-04 DD step 26454999 load imb.: force 19.9% Step Time Lambda 26455000 529100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07115e+03 1.23298e+04 2.54621e+01 5.43536e+01 -9.11112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46107e+04 -1.52012e+04 -1.25442e+05 3.14902e+04 -9.39522e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 -1.98874e+01 1.95961e-04 DD step 26455499 load imb.: force 23.8% Step Time Lambda 26455500 529110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08766e+03 1.22615e+04 2.26102e+01 4.78166e+01 -9.11052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45022e+04 -1.52827e+04 -1.25471e+05 3.12212e+04 -9.42494e+04 Temperature Pressure (bar) Constr. rmsd 2.98646e+02 4.88974e+01 2.09114e-04 DD step 26455999 load imb.: force 19.3% Step Time Lambda 26456000 529120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19786e+03 1.23229e+04 4.45461e+01 5.01932e+01 -9.18533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52697e+04 -1.53728e+04 -1.26880e+05 3.10253e+04 -9.58550e+04 Temperature Pressure (bar) Constr. rmsd 2.96772e+02 2.79077e+01 1.94743e-04 DD step 26456499 load imb.: force 20.8% Step Time Lambda 26456500 529130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92009e+03 1.22648e+04 4.82531e+01 4.45830e+01 -9.10250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46606e+04 -1.51593e+04 -1.25567e+05 3.12975e+04 -9.42696e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 -1.82475e+01 1.86236e-04 DD step 26456999 load imb.: force 19.9% Step Time Lambda 26457000 529140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12855e+03 1.22215e+04 3.90352e+01 8.63941e+01 -9.09598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46511e+04 -1.51066e+04 -1.25242e+05 3.14654e+04 -9.37766e+04 Temperature Pressure (bar) Constr. rmsd 3.00982e+02 8.07537e-02 1.88823e-04 DD step 26457499 load imb.: force 18.8% Step Time Lambda 26457500 529150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11986e+03 1.19998e+04 4.04542e+01 5.61986e+01 -9.12798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48257e+04 -1.52583e+04 -1.26148e+05 3.12220e+04 -9.49255e+04 Temperature Pressure (bar) Constr. rmsd 2.98654e+02 1.55394e+02 1.97946e-04 DD step 26457999 load imb.: force 20.3% Step Time Lambda 26458000 529160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04070e+03 1.23775e+04 2.86579e+01 5.36032e+01 -9.13621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47244e+04 -1.52483e+04 -1.25834e+05 3.16811e+04 -9.41532e+04 Temperature Pressure (bar) Constr. rmsd 3.03045e+02 8.41666e+01 1.94514e-04 DD step 26458499 load imb.: force 18.9% Step Time Lambda 26458500 529170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93495e+03 1.22322e+04 3.15253e+01 5.68181e+01 -9.07022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53266e+04 -1.52478e+04 -1.26021e+05 3.11861e+04 -9.48351e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 -7.61368e+01 1.95362e-04 DD step 26458999 load imb.: force 19.9% Step Time Lambda 26459000 529180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14926e+03 1.21231e+04 4.45136e+01 4.00196e+01 -9.08377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47679e+04 -1.52373e+04 -1.25486e+05 3.17222e+04 -9.37637e+04 Temperature Pressure (bar) Constr. rmsd 3.03438e+02 1.36986e+02 2.08749e-04 DD step 26459499 load imb.: force 18.3% Step Time Lambda 26459500 529190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21790e+03 1.20655e+04 2.09334e+01 5.04294e+01 -9.10456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47993e+04 -1.52765e+04 -1.25767e+05 3.18089e+04 -9.39577e+04 Temperature Pressure (bar) Constr. rmsd 3.04268e+02 7.62276e+01 2.03393e-04 DD step 26459999 load imb.: force 19.1% Step Time Lambda 26460000 529200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09923e+03 1.22895e+04 3.27805e+01 8.00869e+01 -9.05303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53729e+04 -1.52275e+04 -1.25629e+05 3.14972e+04 -9.41319e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 2.04176e+01 2.00948e-04 DD step 26460499 load imb.: force 19.9% Step Time Lambda 26460500 529210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22047e+03 1.24095e+04 2.89669e+01 6.46413e+01 -9.05678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50568e+04 -1.54262e+04 -1.25327e+05 3.12527e+04 -9.40746e+04 Temperature Pressure (bar) Constr. rmsd 2.98947e+02 4.04866e+01 2.01034e-04 DD step 26460999 load imb.: force 18.5% Step Time Lambda 26461000 529220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16499e+03 1.25205e+04 4.88741e+01 3.98143e+01 -9.09816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48473e+04 -1.53315e+04 -1.25386e+05 3.16975e+04 -9.36887e+04 Temperature Pressure (bar) Constr. rmsd 3.03202e+02 5.82420e+00 2.11404e-04 DD step 26461499 load imb.: force 23.6% Step Time Lambda 26461500 529230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08565e+03 1.23076e+04 3.27438e+01 8.39690e+01 -9.06946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51896e+04 -1.53024e+04 -1.25677e+05 3.12931e+04 -9.43835e+04 Temperature Pressure (bar) Constr. rmsd 2.99334e+02 -2.05364e+01 1.90302e-04 DD step 26461999 load imb.: force 19.4% Step Time Lambda 26462000 529240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17273e+03 1.23558e+04 3.78781e+01 8.03595e+01 -9.15370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43189e+04 -1.53683e+04 -1.25577e+05 3.10826e+04 -9.44947e+04 Temperature Pressure (bar) Constr. rmsd 2.97320e+02 -1.15468e+02 1.86439e-04 DD step 26462499 load imb.: force 18.3% Step Time Lambda 26462500 529250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22450e+03 1.23419e+04 3.03087e+01 4.89372e+01 -9.13560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50049e+04 -1.52816e+04 -1.25997e+05 3.14415e+04 -9.45553e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 6.00894e+00 1.90473e-04 DD step 26462999 load imb.: force 19.8% Step Time Lambda 26463000 529260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14310e+03 1.23025e+04 3.83560e+01 4.75805e+01 -9.11943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51417e+04 -1.54097e+04 -1.26214e+05 3.14520e+04 -9.47622e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 8.44204e+01 2.00691e-04 DD step 26463499 load imb.: force 23.9% Step Time Lambda 26463500 529270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06032e+03 1.23781e+04 2.84690e+01 6.12274e+01 -9.10984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48757e+04 -1.53518e+04 -1.25798e+05 3.11602e+04 -9.46376e+04 Temperature Pressure (bar) Constr. rmsd 2.98063e+02 -6.39785e+01 2.06012e-04 DD step 26463999 load imb.: force 18.5% Step Time Lambda 26464000 529280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01450e+03 1.23793e+04 2.56351e+01 6.42931e+01 -9.06174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47268e+04 -1.52233e+04 -1.25084e+05 3.17152e+04 -9.33686e+04 Temperature Pressure (bar) Constr. rmsd 3.03371e+02 4.48840e+01 2.21911e-04 DD step 26464499 load imb.: force 20.3% Step Time Lambda 26464500 529290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02561e+03 1.24664e+04 2.78223e+01 5.03074e+01 -9.09796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49009e+04 -1.53034e+04 -1.25614e+05 3.15180e+04 -9.40958e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 -2.82369e+01 1.94355e-04 DD step 26464999 load imb.: force 18.6% Step Time Lambda 26465000 529300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07307e+03 1.22512e+04 2.48381e+01 6.80372e+01 -9.12542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52298e+04 -1.52493e+04 -1.26316e+05 3.14080e+04 -9.49081e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 6.72340e-02 1.98562e-04 DD step 26465499 load imb.: force 20.6% Step Time Lambda 26465500 529310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02849e+03 1.21811e+04 3.52542e+01 6.63520e+01 -9.09395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44959e+04 -1.51248e+04 -1.25249e+05 3.15252e+04 -9.37238e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 -5.72221e+00 1.90051e-04 DD step 26465999 load imb.: force 26.3% Step Time Lambda 26466000 529320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14877e+03 1.23582e+04 2.84824e+01 7.22999e+01 -9.06539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50625e+04 -1.53424e+04 -1.25451e+05 3.09374e+04 -9.45136e+04 Temperature Pressure (bar) Constr. rmsd 2.95931e+02 -2.20071e+01 2.03683e-04 DD step 26466499 load imb.: force 19.8% Step Time Lambda 26466500 529330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01586e+03 1.21588e+04 2.49059e+01 8.17280e+01 -9.13492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51566e+04 -1.51787e+04 -1.26403e+05 3.12600e+04 -9.51432e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 -1.65536e+01 1.96233e-04 DD step 26466999 load imb.: force 21.4% Step Time Lambda 26467000 529340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13717e+03 1.23097e+04 3.13237e+01 4.86110e+01 -9.09732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52175e+04 -1.54074e+04 -1.26071e+05 3.12562e+04 -9.48152e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 -6.60236e-01 1.93030e-04 DD step 26467499 load imb.: force 18.9% Step Time Lambda 26467500 529350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03724e+03 1.20796e+04 3.57269e+01 6.16418e+01 -9.07349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44394e+04 -1.52329e+04 -1.25193e+05 3.16531e+04 -9.35398e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 -3.42859e+01 1.95082e-04 DD step 26467999 load imb.: force 22.5% Step Time Lambda 26468000 529360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34360e+03 1.20702e+04 2.43678e+01 7.56193e+01 -9.04765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47302e+04 -1.52588e+04 -1.24952e+05 3.11241e+04 -9.38276e+04 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 2.11172e+01 1.97781e-04 DD step 26468499 load imb.: force 21.9% Step Time Lambda 26468500 529370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93707e+03 1.23748e+04 3.85992e+01 5.50396e+01 -9.06207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49518e+04 -1.52490e+04 -1.25416e+05 3.14434e+04 -9.39725e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 -1.21863e+01 1.94323e-04 DD step 26468999 load imb.: force 22.2% Step Time Lambda 26469000 529380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00662e+03 1.21492e+04 2.96693e+01 6.44302e+01 -9.09540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49070e+04 -1.52430e+04 -1.25854e+05 3.17199e+04 -9.41342e+04 Temperature Pressure (bar) Constr. rmsd 3.03416e+02 -9.37227e+01 1.93342e-04 DD step 26469499 load imb.: force 20.7% Step Time Lambda 26469500 529390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78838e+03 1.23417e+04 4.02218e+01 4.72426e+01 -9.15474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46442e+04 -1.50994e+04 -1.26073e+05 3.12780e+04 -9.47954e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 -1.22348e+01 1.91819e-04 DD step 26469999 load imb.: force 18.7% Step Time Lambda 26470000 529400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02181e+03 1.22423e+04 3.65980e+01 5.89774e+01 -9.07761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47842e+04 -1.51474e+04 -1.25348e+05 3.18631e+04 -9.34849e+04 Temperature Pressure (bar) Constr. rmsd 3.04786e+02 -5.38883e+01 2.08370e-04 DD step 26470499 load imb.: force 18.4% Step Time Lambda 26470500 529410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18862e+03 1.21711e+04 2.14577e+01 6.09815e+01 -9.08988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40122e+04 -1.52517e+04 -1.24721e+05 3.10827e+04 -9.36379e+04 Temperature Pressure (bar) Constr. rmsd 2.97321e+02 -5.20824e+01 1.99750e-04 DD step 26470999 load imb.: force 21.2% Step Time Lambda 26471000 529420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95587e+03 1.21711e+04 2.45152e+01 8.78013e+01 -9.11156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48065e+04 -1.52149e+04 -1.25898e+05 3.14709e+04 -9.44269e+04 Temperature Pressure (bar) Constr. rmsd 3.01034e+02 1.74435e+01 1.90652e-04 DD step 26471499 load imb.: force 22.7% Step Time Lambda 26471500 529430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98534e+03 1.20323e+04 2.44034e+01 6.50050e+01 -9.14202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45201e+04 -1.51185e+04 -1.25952e+05 3.11682e+04 -9.47836e+04 Temperature Pressure (bar) Constr. rmsd 2.98139e+02 3.54530e+01 2.01869e-04 DD step 26471999 load imb.: force 28.8% Step Time Lambda 26472000 529440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08934e+03 1.21330e+04 2.70736e+01 6.28928e+01 -9.09588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43351e+04 -1.50571e+04 -1.25039e+05 3.16305e+04 -9.34082e+04 Temperature Pressure (bar) Constr. rmsd 3.02561e+02 -2.44871e+01 1.94809e-04 DD step 26472499 load imb.: force 22.5% Step Time Lambda 26472500 529450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06855e+03 1.22025e+04 3.88390e+01 5.50396e+01 -9.05977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44498e+04 -1.53035e+04 -1.24986e+05 3.16134e+04 -9.33726e+04 Temperature Pressure (bar) Constr. rmsd 3.02397e+02 -7.67762e+01 1.99225e-04 DD step 26472999 load imb.: force 23.4% Step Time Lambda 26473000 529460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24885e+03 1.23713e+04 2.23760e+01 5.66401e+01 -9.11175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46652e+04 -1.53901e+04 -1.25474e+05 3.18278e+04 -9.36459e+04 Temperature Pressure (bar) Constr. rmsd 3.04448e+02 -1.93185e+01 2.03116e-04 DD step 26473499 load imb.: force 22.4% Step Time Lambda 26473500 529470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13966e+03 1.25025e+04 3.28543e+01 4.62841e+01 -9.16359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52789e+04 -1.53493e+04 -1.26543e+05 3.16219e+04 -9.49210e+04 Temperature Pressure (bar) Constr. rmsd 3.02479e+02 -2.58004e+01 2.00671e-04 DD step 26473999 load imb.: force 21.0% Step Time Lambda 26474000 529480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05411e+03 1.22648e+04 2.25229e+01 7.85751e+01 -9.10946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46954e+04 -1.52328e+04 -1.25603e+05 3.17638e+04 -9.38390e+04 Temperature Pressure (bar) Constr. rmsd 3.03836e+02 -4.78487e+01 1.99970e-04 DD step 26474499 load imb.: force 18.6% Step Time Lambda 26474500 529490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24970e+03 1.22111e+04 3.86541e+01 6.73157e+01 -9.11535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49542e+04 -1.52936e+04 -1.25835e+05 3.14002e+04 -9.44344e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 4.03918e+00 2.01853e-04 DD step 26474999 load imb.: force 18.9% Step Time Lambda 26475000 529500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78819e+03 1.21223e+04 2.89854e+01 6.40643e+01 -9.08334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47773e+04 -1.50575e+04 -1.25665e+05 3.16609e+04 -9.40038e+04 Temperature Pressure (bar) Constr. rmsd 3.02852e+02 9.85592e+01 2.16808e-04 DD step 26475499 load imb.: force 17.7% Step Time Lambda 26475500 529510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94248e+03 1.21858e+04 1.70544e+01 6.66537e+01 -9.16081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51347e+04 -1.52265e+04 -1.26757e+05 3.14515e+04 -9.53058e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 -2.71494e+01 2.13626e-04 DD step 26475999 load imb.: force 17.9% Step Time Lambda 26476000 529520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11981e+03 1.22947e+04 4.59237e+01 8.86501e+01 -9.11377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47417e+04 -1.52403e+04 -1.25571e+05 3.15446e+04 -9.40260e+04 Temperature Pressure (bar) Constr. rmsd 3.01739e+02 -6.79166e+01 2.00126e-04 DD step 26476499 load imb.: force 18.6% Step Time Lambda 26476500 529530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13776e+03 1.21616e+04 2.24470e+01 8.27489e+01 -9.10741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46021e+04 -1.50040e+04 -1.25276e+05 3.17423e+04 -9.35333e+04 Temperature Pressure (bar) Constr. rmsd 3.03631e+02 -1.14999e+00 2.03176e-04 DD step 26476999 load imb.: force 19.3% Step Time Lambda 26477000 529540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92888e+03 1.22171e+04 3.04931e+01 6.62355e+01 -9.06957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49504e+04 -1.52448e+04 -1.25648e+05 3.19166e+04 -9.37317e+04 Temperature Pressure (bar) Constr. rmsd 3.05298e+02 6.83707e+01 2.01314e-04 DD step 26477499 load imb.: force 16.6% Step Time Lambda 26477500 529550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94530e+03 1.22787e+04 3.51799e+01 8.30133e+01 -9.06661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48145e+04 -1.52717e+04 -1.25410e+05 3.15711e+04 -9.38391e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 -3.41246e+01 1.97512e-04 DD step 26477999 load imb.: force 20.6% Step Time Lambda 26478000 529560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13343e+03 1.22442e+04 2.28373e+01 5.70585e+01 -9.11557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51154e+04 -1.53137e+04 -1.26127e+05 3.14205e+04 -9.47068e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 3.01932e+00 1.94644e-04 DD step 26478499 load imb.: force 22.8% Step Time Lambda 26478500 529570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13305e+03 1.22461e+04 2.63591e+01 5.45717e+01 -9.09774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48709e+04 -1.52818e+04 -1.25670e+05 3.10713e+04 -9.45988e+04 Temperature Pressure (bar) Constr. rmsd 2.97212e+02 1.29261e+02 1.92662e-04 DD step 26478999 load imb.: force 18.6% Step Time Lambda 26479000 529580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30214e+03 1.23931e+04 2.06832e+01 7.40337e+01 -9.09226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50339e+04 -1.54364e+04 -1.25603e+05 3.13817e+04 -9.42213e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 -3.11962e+01 1.99833e-04 DD step 26479499 load imb.: force 22.6% Step Time Lambda 26479500 529590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33036e+03 1.21827e+04 3.36701e+01 6.02769e+01 -9.12865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58243e+04 -1.53044e+04 -1.26808e+05 3.10304e+04 -9.57778e+04 Temperature Pressure (bar) Constr. rmsd 2.96820e+02 9.17790e+01 1.90948e-04 DD step 26479999 load imb.: force 19.5% Step Time Lambda 26480000 529600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13669e+03 1.22584e+04 3.78808e+01 6.16890e+01 -9.06958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49438e+04 -1.52112e+04 -1.25356e+05 3.12261e+04 -9.41301e+04 Temperature Pressure (bar) Constr. rmsd 2.98693e+02 2.12477e+01 1.93719e-04 DD step 26480499 load imb.: force 20.8% Step Time Lambda 26480500 529610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95848e+03 1.24299e+04 2.53986e+01 5.30040e+01 -9.07545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48786e+04 -1.52485e+04 -1.25415e+05 3.17689e+04 -9.36459e+04 Temperature Pressure (bar) Constr. rmsd 3.03885e+02 5.30002e+01 1.96651e-04 DD step 26480999 load imb.: force 18.3% Step Time Lambda 26481000 529620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02015e+03 1.20805e+04 3.78829e+01 5.74369e+01 -9.10368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49922e+04 -1.51910e+04 -1.26024e+05 3.07862e+04 -9.52378e+04 Temperature Pressure (bar) Constr. rmsd 2.94485e+02 6.23557e+01 1.86387e-04 DD step 26481499 load imb.: force 20.4% Step Time Lambda 26481500 529630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17524e+03 1.22917e+04 4.39886e+01 7.69996e+01 -9.13146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44089e+04 -1.53680e+04 -1.25504e+05 3.12127e+04 -9.42909e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 6.20372e-02 1.97658e-04 DD step 26481999 load imb.: force 17.8% Step Time Lambda 26482000 529640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25459e+03 1.21078e+04 3.75596e+01 5.41933e+01 -9.07012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48457e+04 -1.53480e+04 -1.25441e+05 3.11571e+04 -9.42836e+04 Temperature Pressure (bar) Constr. rmsd 2.98033e+02 1.11688e+02 1.92564e-04 DD step 26482499 load imb.: force 18.0% Step Time Lambda 26482500 529650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13102e+03 1.23428e+04 2.67800e+01 5.58027e+01 -9.16071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51788e+04 -1.53875e+04 -1.26617e+05 3.15124e+04 -9.51047e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 -6.57980e+01 1.89810e-04 DD step 26482999 load imb.: force 16.3% Step Time Lambda 26483000 529660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32964e+03 1.21229e+04 2.77109e+01 5.98128e+01 -9.09426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50053e+04 -1.52197e+04 -1.25627e+05 3.16098e+04 -9.40177e+04 Temperature Pressure (bar) Constr. rmsd 3.02363e+02 9.09736e+01 1.98768e-04 DD step 26483499 load imb.: force 23.7% Step Time Lambda 26483500 529670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97232e+03 1.23779e+04 3.29961e+01 6.76553e+01 -9.13192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48093e+04 -1.53499e+04 -1.26028e+05 3.14935e+04 -9.45340e+04 Temperature Pressure (bar) Constr. rmsd 3.01251e+02 -3.90536e+01 2.01104e-04 DD step 26483999 load imb.: force 19.1% Step Time Lambda 26484000 529680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00802e+03 1.23860e+04 3.27694e+01 5.91410e+01 -9.09755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46859e+04 -1.52948e+04 -1.25470e+05 3.11566e+04 -9.43137e+04 Temperature Pressure (bar) Constr. rmsd 2.98028e+02 -6.39813e+01 1.95146e-04 DD step 26484499 load imb.: force 20.8% Step Time Lambda 26484500 529690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13790e+03 1.22826e+04 2.48396e+01 6.45483e+01 -9.10052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53659e+04 -1.54020e+04 -1.26263e+05 3.10813e+04 -9.51818e+04 Temperature Pressure (bar) Constr. rmsd 2.97308e+02 7.57606e+01 1.97730e-04 DD step 26484999 load imb.: force 24.0% Step Time Lambda 26485000 529700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96092e+03 1.22840e+04 3.85996e+01 7.65685e+01 -9.09486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48589e+04 -1.52305e+04 -1.25678e+05 3.11809e+04 -9.44970e+04 Temperature Pressure (bar) Constr. rmsd 2.98260e+02 9.79745e+00 1.90531e-04 DD step 26485499 load imb.: force 20.1% Step Time Lambda 26485500 529710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03998e+03 1.21998e+04 5.11551e+01 6.11588e+01 -9.12239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46707e+04 -1.52242e+04 -1.25767e+05 3.10979e+04 -9.46687e+04 Temperature Pressure (bar) Constr. rmsd 2.97467e+02 5.45710e+01 1.97780e-04 DD step 26485999 load imb.: force 19.8% Step Time Lambda 26486000 529720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85811e+03 1.20597e+04 2.06504e+01 4.74178e+01 -9.09680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45009e+04 -1.51088e+04 -1.25592e+05 3.14957e+04 -9.40961e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 -1.12111e+01 2.01256e-04 DD step 26486499 load imb.: force 16.8% Step Time Lambda 26486500 529730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12030e+03 1.23946e+04 3.89787e+01 4.36057e+01 -9.20412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49694e+04 -1.52284e+04 -1.26642e+05 3.15553e+04 -9.50862e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 8.72099e+01 2.02813e-04 DD step 26486999 load imb.: force 21.4% Step Time Lambda 26487000 529740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08817e+03 1.21165e+04 3.19897e+01 5.44627e+01 -9.10091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39818e+04 -1.50461e+04 -1.24746e+05 3.17397e+04 -9.30062e+04 Temperature Pressure (bar) Constr. rmsd 3.03606e+02 -7.58417e+00 2.01778e-04 DD step 26487499 load imb.: force 19.5% Step Time Lambda 26487500 529750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08762e+03 1.21958e+04 3.38310e+01 5.76181e+01 -9.08603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42710e+04 -1.51426e+04 -1.24899e+05 3.10988e+04 -9.38002e+04 Temperature Pressure (bar) Constr. rmsd 2.97476e+02 -4.82859e+00 1.98980e-04 DD step 26487999 load imb.: force 16.3% Step Time Lambda 26488000 529760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19189e+03 1.22157e+04 2.37957e+01 4.39674e+01 -9.08551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50911e+04 -1.51930e+04 -1.25664e+05 3.12553e+04 -9.44086e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 -1.93361e+01 1.98743e-04 DD step 26488499 load imb.: force 19.2% Step Time Lambda 26488500 529770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19284e+03 1.24500e+04 2.46132e+01 6.05499e+01 -9.06347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53721e+04 -1.52040e+04 -1.25483e+05 3.11662e+04 -9.43167e+04 Temperature Pressure (bar) Constr. rmsd 2.98120e+02 6.37379e+00 2.09208e-04 DD step 26488999 load imb.: force 18.7% Step Time Lambda 26489000 529780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96356e+03 1.21747e+04 2.81555e+01 5.74583e+01 -9.11185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46698e+04 -1.51583e+04 -1.25723e+05 3.12611e+04 -9.44616e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 -1.03362e+02 1.81413e-04 DD step 26489499 load imb.: force 18.1% Step Time Lambda 26489500 529790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34075e+03 1.21042e+04 3.12485e+01 5.68551e+01 -9.14274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49176e+04 -1.53007e+04 -1.26113e+05 3.18618e+04 -9.42508e+04 Temperature Pressure (bar) Constr. rmsd 3.04773e+02 -8.16748e+01 1.99671e-04 DD step 26489999 load imb.: force 21.1% Step Time Lambda 26490000 529800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01593e+03 1.25670e+04 1.47000e+01 5.34844e+01 -9.08794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58087e+04 -1.53959e+04 -1.26433e+05 3.06724e+04 -9.57605e+04 Temperature Pressure (bar) Constr. rmsd 2.93397e+02 -1.29445e+01 1.92773e-04 DD step 26490499 load imb.: force 20.1% Step Time Lambda 26490500 529810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28594e+03 1.21291e+04 2.19613e+01 4.67519e+01 -9.07729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49000e+04 -1.53286e+04 -1.25518e+05 3.12008e+04 -9.43169e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 -3.21457e+01 1.89042e-04 DD step 26490999 load imb.: force 21.3% Step Time Lambda 26491000 529820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10780e+03 1.22771e+04 3.46028e+01 7.01807e+01 -9.18922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48520e+04 -1.53186e+04 -1.26573e+05 3.15219e+04 -9.50512e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 2.91779e+00 1.99876e-04 DD step 26491499 load imb.: force 22.9% Step Time Lambda 26491500 529830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01967e+03 1.20529e+04 3.20688e+01 8.81347e+01 -9.13034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48048e+04 -1.52376e+04 -1.26153e+05 3.13609e+04 -9.47922e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 1.38548e+01 1.86576e-04 DD step 26491999 load imb.: force 18.9% Step Time Lambda 26492000 529840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00860e+03 1.20968e+04 2.34754e+01 5.87435e+01 -9.07241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46117e+04 -1.52094e+04 -1.25358e+05 3.14217e+04 -9.39358e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 -6.31568e+01 1.96804e-04 DD step 26492499 load imb.: force 16.8% Step Time Lambda 26492500 529850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93392e+03 1.22929e+04 2.97754e+01 6.94654e+01 -9.11449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47288e+04 -1.52662e+04 -1.25814e+05 3.17561e+04 -9.40576e+04 Temperature Pressure (bar) Constr. rmsd 3.03763e+02 -4.56154e+01 1.93819e-04 DD step 26492999 load imb.: force 17.7% Step Time Lambda 26493000 529860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07165e+03 1.22562e+04 2.58952e+01 6.29021e+01 -9.09140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47642e+04 -1.51561e+04 -1.25418e+05 3.13289e+04 -9.40888e+04 Temperature Pressure (bar) Constr. rmsd 2.99677e+02 6.40612e+01 2.02360e-04 DD step 26493499 load imb.: force 18.8% Step Time Lambda 26493500 529870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15046e+03 1.23072e+04 3.20710e+01 7.25060e+01 -9.09380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52772e+04 -1.52066e+04 -1.25860e+05 3.13448e+04 -9.45148e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 2.42317e+01 1.99531e-04 DD step 26493999 load imb.: force 18.0% Step Time Lambda 26494000 529880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00155e+03 1.21116e+04 3.73207e+01 6.79489e+01 -9.15616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43675e+04 -1.52115e+04 -1.25922e+05 3.10323e+04 -9.48900e+04 Temperature Pressure (bar) Constr. rmsd 2.96839e+02 1.04152e+01 2.01173e-04 DD step 26494499 load imb.: force 24.7% Step Time Lambda 26494500 529890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93834e+03 1.23375e+04 3.73140e+01 5.58106e+01 -9.11407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50543e+04 -1.51540e+04 -1.25980e+05 3.12884e+04 -9.46916e+04 Temperature Pressure (bar) Constr. rmsd 2.99289e+02 6.34908e+01 2.04052e-04 DD step 26494999 load imb.: force 21.3% Step Time Lambda 26495000 529900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09627e+03 1.22819e+04 4.37810e+01 3.95958e+01 -9.14489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47055e+04 -1.53293e+04 -1.26022e+05 3.13036e+04 -9.47185e+04 Temperature Pressure (bar) Constr. rmsd 2.99434e+02 -8.79217e+00 1.94016e-04 DD step 26495499 load imb.: force 22.3% Step Time Lambda 26495500 529910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09456e+03 1.21537e+04 2.46573e+01 5.59379e+01 -9.11683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41270e+04 -1.51970e+04 -1.25163e+05 3.14219e+04 -9.37416e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 -5.68620e+01 2.10742e-04 DD step 26495999 load imb.: force 19.8% Step Time Lambda 26496000 529920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92053e+03 1.24146e+04 3.42711e+01 4.62117e+01 -9.04957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46599e+04 -1.52609e+04 -1.25001e+05 3.15534e+04 -9.34476e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 -4.73722e+01 1.81459e-04 DD step 26496499 load imb.: force 17.9% Step Time Lambda 26496500 529930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92091e+03 1.23385e+04 2.34417e+01 7.48903e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43738e+04 -1.51487e+04 -1.25532e+05 3.12582e+04 -9.42738e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 -2.96765e+00 1.94558e-04 DD step 26496999 load imb.: force 18.4% Step Time Lambda 26497000 529940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98066e+03 1.21442e+04 3.17466e+01 5.66545e+01 -9.10346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43491e+04 -1.52227e+04 -1.25393e+05 3.12957e+04 -9.40975e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 5.23020e+01 1.84242e-04 DD step 26497499 load imb.: force 19.9% Step Time Lambda 26497500 529950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92521e+03 1.20728e+04 3.29803e+01 5.93101e+01 -9.07752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46179e+04 -1.50948e+04 -1.25398e+05 3.09469e+04 -9.44507e+04 Temperature Pressure (bar) Constr. rmsd 2.96022e+02 -7.70094e+00 1.95679e-04 DD step 26497999 load imb.: force 17.3% Step Time Lambda 26498000 529960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91546e+03 1.21805e+04 1.64782e+01 5.63675e+01 -9.11298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41860e+04 -1.51542e+04 -1.25301e+05 3.11754e+04 -9.41258e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 -3.72166e+01 1.96808e-04 DD step 26498499 load imb.: force 20.3% Step Time Lambda 26498500 529970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12252e+03 1.22345e+04 2.99468e+01 6.66211e+01 -9.09784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47253e+04 -1.53464e+04 -1.25597e+05 3.16429e+04 -9.39536e+04 Temperature Pressure (bar) Constr. rmsd 3.02680e+02 -5.27989e+01 1.91813e-04 DD step 26498999 load imb.: force 25.6% Step Time Lambda 26499000 529980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96939e+03 1.20682e+04 2.61841e+01 6.70187e+01 -9.14604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40709e+04 -1.52940e+04 -1.25695e+05 3.16072e+04 -9.40874e+04 Temperature Pressure (bar) Constr. rmsd 3.02338e+02 -1.51001e+02 1.99376e-04 DD step 26499499 load imb.: force 20.6% Step Time Lambda 26499500 529990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95258e+03 1.23123e+04 2.70001e+01 6.46557e+01 -9.10812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55524e+04 -1.51328e+04 -1.26410e+05 3.17045e+04 -9.47054e+04 Temperature Pressure (bar) Constr. rmsd 3.03269e+02 6.96504e+01 2.06663e-04 DD step 26499999 load imb.: force 20.1% Step Time Lambda 26500000 530000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04689e+03 1.24765e+04 3.29887e+01 6.17792e+01 -9.12058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54570e+04 -1.53975e+04 -1.26442e+05 3.16655e+04 -9.47766e+04 Temperature Pressure (bar) Constr. rmsd 3.02896e+02 -1.54378e+01 2.05145e-04 DD step 26500499 load imb.: force 19.2% Step Time Lambda 26500500 530010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12227e+03 1.21481e+04 3.37470e+01 5.16936e+01 -9.11182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48518e+04 -1.53556e+04 -1.25970e+05 3.14378e+04 -9.45320e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 1.93263e+01 1.95342e-04 DD step 26500999 load imb.: force 20.1% Step Time Lambda 26501000 530020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07963e+03 1.23603e+04 4.23457e+01 6.66259e+01 -9.14764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47966e+04 -1.53458e+04 -1.26070e+05 3.08109e+04 -9.52591e+04 Temperature Pressure (bar) Constr. rmsd 2.94721e+02 4.34432e+01 1.91743e-04 DD step 26501499 load imb.: force 22.2% Step Time Lambda 26501500 530030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98682e+03 1.24564e+04 2.09686e+01 5.29038e+01 -9.12660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47835e+04 -1.52810e+04 -1.25813e+05 3.14207e+04 -9.43928e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 1.75997e+01 1.93673e-04 DD step 26501999 load imb.: force 19.5% Step Time Lambda 26502000 530040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95406e+03 1.19194e+04 2.77965e+01 6.50302e+01 -9.05485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45391e+04 -1.49106e+04 -1.25032e+05 3.17653e+04 -9.32666e+04 Temperature Pressure (bar) Constr. rmsd 3.03850e+02 2.23423e+01 2.00413e-04 DD step 26502499 load imb.: force 18.2% Step Time Lambda 26502500 530050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17897e+03 1.20440e+04 3.10621e+01 6.01014e+01 -9.10996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50446e+04 -1.51113e+04 -1.25941e+05 3.13844e+04 -9.45570e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 1.26837e+02 2.12828e-04 DD step 26502999 load imb.: force 17.9% Step Time Lambda 26503000 530060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04779e+03 1.23544e+04 4.82108e+01 7.09383e+01 -9.09811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47403e+04 -1.51528e+04 -1.25353e+05 3.11060e+04 -9.42469e+04 Temperature Pressure (bar) Constr. rmsd 2.97544e+02 -4.74124e+01 2.07073e-04 DD step 26503499 load imb.: force 21.0% Step Time Lambda 26503500 530070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24200e+03 1.21800e+04 4.49857e+01 4.10181e+01 -9.13922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46881e+04 -1.52021e+04 -1.25775e+05 3.15926e+04 -9.41819e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 3.15315e+00 2.05001e-04 DD step 26503999 load imb.: force 19.0% Step Time Lambda 26504000 530080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23316e+03 1.21381e+04 2.75695e+01 6.94554e+01 -9.12976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51686e+04 -1.52880e+04 -1.26286e+05 3.17799e+04 -9.45059e+04 Temperature Pressure (bar) Constr. rmsd 3.03991e+02 9.54415e+00 1.94998e-04 DD step 26504499 load imb.: force 23.6% Step Time Lambda 26504500 530090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95610e+03 1.22896e+04 2.47075e+01 4.82757e+01 -9.07957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46901e+04 -1.52239e+04 -1.25391e+05 3.17860e+04 -9.36051e+04 Temperature Pressure (bar) Constr. rmsd 3.04049e+02 4.31037e+01 1.95478e-04 DD step 26504999 load imb.: force 19.2% Step Time Lambda 26505000 530100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90665e+03 1.22281e+04 3.12431e+01 6.84072e+01 -9.13059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43909e+04 -1.51342e+04 -1.25597e+05 3.15433e+04 -9.40533e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 -5.03368e+01 2.01386e-04 DD step 26505499 load imb.: force 19.8% Step Time Lambda 26505500 530110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25424e+03 1.23281e+04 3.52113e+01 5.77513e+01 -9.12056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47445e+04 -1.53233e+04 -1.25598e+05 3.13435e+04 -9.42546e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 -1.00372e+01 1.94736e-04 DD step 26505999 load imb.: force 17.5% Step Time Lambda 26506000 530120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13410e+03 1.23153e+04 2.16981e+01 4.93640e+01 -9.13306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48501e+04 -1.52931e+04 -1.25953e+05 3.12747e+04 -9.46786e+04 Temperature Pressure (bar) Constr. rmsd 2.99158e+02 2.41396e+01 2.07492e-04 DD step 26506499 load imb.: force 18.6% Step Time Lambda 26506500 530130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14260e+03 1.22510e+04 4.60145e+01 5.39480e+01 -9.08796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53363e+04 -1.53254e+04 -1.26048e+05 3.12455e+04 -9.48023e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 2.96811e+01 1.94793e-04 DD step 26506999 load imb.: force 19.1% Step Time Lambda 26507000 530140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15941e+03 1.22331e+04 3.57601e+01 4.75131e+01 -9.09721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45032e+04 -1.52965e+04 -1.25296e+05 3.17146e+04 -9.35815e+04 Temperature Pressure (bar) Constr. rmsd 3.03365e+02 -1.43307e+01 2.03618e-04 DD step 26507499 load imb.: force 20.0% Step Time Lambda 26507500 530150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91237e+03 1.20987e+04 2.56207e+01 4.52356e+01 -9.11119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53025e+04 -1.51292e+04 -1.26462e+05 3.13448e+04 -9.51170e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 7.11639e+00 1.79045e-04 DD step 26507999 load imb.: force 18.8% Step Time Lambda 26508000 530160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04083e+03 1.22559e+04 2.05530e+01 4.12196e+01 -9.14266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49923e+04 -1.51948e+04 -1.26255e+05 3.13046e+04 -9.49506e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 4.75057e+01 1.93446e-04 DD step 26508499 load imb.: force 20.9% Step Time Lambda 26508500 530170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93245e+03 1.23730e+04 3.91770e+01 4.68021e+01 -9.06181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53497e+04 -1.53729e+04 -1.25949e+05 3.12963e+04 -9.46530e+04 Temperature Pressure (bar) Constr. rmsd 2.99364e+02 4.38572e+01 1.85820e-04 DD step 26508999 load imb.: force 20.9% Step Time Lambda 26509000 530180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25353e+03 1.22614e+04 2.26520e+01 7.49593e+01 -9.13899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48838e+04 -1.52873e+04 -1.25949e+05 3.12128e+04 -9.47358e+04 Temperature Pressure (bar) Constr. rmsd 2.98566e+02 8.27367e+01 1.85677e-04 DD step 26509499 load imb.: force 22.6% Step Time Lambda 26509500 530190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93131e+03 1.22380e+04 2.16709e+01 6.89625e+01 -9.09772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45230e+04 -1.53577e+04 -1.25598e+05 3.10813e+04 -9.45165e+04 Temperature Pressure (bar) Constr. rmsd 2.97308e+02 -2.15625e+01 1.92369e-04 DD step 26509999 load imb.: force 20.0% Step Time Lambda 26510000 530200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15676e+03 1.23241e+04 2.08534e+01 6.87155e+01 -9.09606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47176e+04 -1.54570e+04 -1.25565e+05 3.18781e+04 -9.36868e+04 Temperature Pressure (bar) Constr. rmsd 3.04929e+02 -6.71097e+01 1.98250e-04 DD step 26510499 load imb.: force 21.2% Step Time Lambda 26510500 530210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89652e+03 1.20930e+04 3.17308e+01 7.56070e+01 -9.12563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44147e+04 -1.51651e+04 -1.25739e+05 3.15783e+04 -9.41608e+04 Temperature Pressure (bar) Constr. rmsd 3.02062e+02 -4.24013e+00 1.90274e-04 DD step 26510999 load imb.: force 21.4% Step Time Lambda 26511000 530220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95177e+03 1.23690e+04 1.87965e+01 9.46724e+01 -9.11846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55421e+04 -1.53933e+04 -1.26686e+05 3.16359e+04 -9.50498e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 5.85002e+01 1.92853e-04 DD step 26511499 load imb.: force 22.0% Step Time Lambda 26511500 530230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94000e+03 1.21582e+04 2.66073e+01 4.98950e+01 -9.10840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49027e+04 -1.52574e+04 -1.26069e+05 3.12930e+04 -9.47764e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 -3.47047e+01 1.83995e-04 DD step 26511999 load imb.: force 19.2% Step Time Lambda 26512000 530240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98870e+03 1.21999e+04 2.76405e+01 5.87186e+01 -9.09737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43897e+04 -1.53466e+04 -1.25435e+05 3.10028e+04 -9.44322e+04 Temperature Pressure (bar) Constr. rmsd 2.96557e+02 3.40565e+01 1.94819e-04 DD step 26512499 load imb.: force 21.1% Step Time Lambda 26512500 530250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03281e+03 1.23621e+04 2.03245e+01 7.07443e+01 -9.05732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47875e+04 -1.53306e+04 -1.25205e+05 3.08049e+04 -9.44004e+04 Temperature Pressure (bar) Constr. rmsd 2.94663e+02 -1.88849e+01 1.85991e-04 DD step 26512999 load imb.: force 18.4% Step Time Lambda 26513000 530260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02634e+03 1.22519e+04 2.41289e+01 6.07739e+01 -9.15519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44703e+04 -1.53029e+04 -1.25962e+05 3.16631e+04 -9.42988e+04 Temperature Pressure (bar) Constr. rmsd 3.02873e+02 8.26938e+01 1.95143e-04 DD step 26513499 load imb.: force 21.7% Step Time Lambda 26513500 530270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86939e+03 1.19979e+04 4.46474e+01 7.65305e+01 -9.06666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47862e+04 -1.51657e+04 -1.25630e+05 3.16152e+04 -9.40148e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 4.99479e+01 1.97025e-04 DD step 26513999 load imb.: force 21.6% Step Time Lambda 26514000 530280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97182e+03 1.23851e+04 2.45997e+01 7.00928e+01 -9.12539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48672e+04 -1.53090e+04 -1.25978e+05 3.13100e+04 -9.46684e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 -1.03333e+02 1.91087e-04 DD step 26514499 load imb.: force 26.4% Step Time Lambda 26514500 530290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93556e+03 1.24024e+04 3.57011e+01 6.50685e+01 -9.13191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50186e+04 -1.51694e+04 -1.26068e+05 3.14335e+04 -9.46349e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 2.31286e+01 1.96464e-04 DD step 26514999 load imb.: force 19.8% Step Time Lambda 26515000 530300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07001e+03 1.22894e+04 2.96282e+01 5.44424e+01 -9.12224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47563e+04 -1.51766e+04 -1.25712e+05 3.07860e+04 -9.49257e+04 Temperature Pressure (bar) Constr. rmsd 2.94483e+02 6.55952e+01 1.89254e-04 DD step 26515499 load imb.: force 18.1% Step Time Lambda 26515500 530310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09636e+03 1.23748e+04 2.91562e+01 7.68049e+01 -9.13848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45140e+04 -1.51873e+04 -1.25509e+05 3.17780e+04 -9.37310e+04 Temperature Pressure (bar) Constr. rmsd 3.03972e+02 -4.42150e+01 1.91489e-04 DD step 26515999 load imb.: force 20.9% Step Time Lambda 26516000 530320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13470e+03 1.21464e+04 5.41527e+01 6.34086e+01 -9.05076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50411e+04 -1.54226e+04 -1.25573e+05 3.09779e+04 -9.45947e+04 Temperature Pressure (bar) Constr. rmsd 2.96319e+02 -4.24913e+01 1.88216e-04 DD step 26516499 load imb.: force 18.9% Step Time Lambda 26516500 530330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95348e+03 1.23590e+04 2.00272e+01 5.27182e+01 -9.08095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47377e+04 -1.50948e+04 -1.25257e+05 3.12485e+04 -9.40082e+04 Temperature Pressure (bar) Constr. rmsd 2.98907e+02 8.88615e+01 2.08068e-04 DD step 26516999 load imb.: force 20.0% Step Time Lambda 26517000 530340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09911e+03 1.23169e+04 2.76272e+01 6.72327e+01 -9.14808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48314e+04 -1.52464e+04 -1.26048e+05 3.11630e+04 -9.48846e+04 Temperature Pressure (bar) Constr. rmsd 2.98089e+02 6.85967e+01 1.83375e-04 DD step 26517499 load imb.: force 21.4% Step Time Lambda 26517500 530350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98482e+03 1.25026e+04 3.24752e+01 5.61410e+01 -9.11586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52567e+04 -1.54781e+04 -1.26317e+05 3.10670e+04 -9.52503e+04 Temperature Pressure (bar) Constr. rmsd 2.97171e+02 5.51218e+01 1.85593e-04 DD step 26517999 load imb.: force 21.8% Step Time Lambda 26518000 530360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10731e+03 1.21997e+04 2.80834e+01 6.48353e+01 -9.09802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46907e+04 -1.52306e+04 -1.25501e+05 3.10118e+04 -9.44897e+04 Temperature Pressure (bar) Constr. rmsd 2.96643e+02 -6.71097e+00 1.92470e-04 DD step 26518499 load imb.: force 18.4% Step Time Lambda 26518500 530370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24413e+03 1.22208e+04 2.50850e+01 4.41405e+01 -9.11606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46857e+04 -1.52948e+04 -1.25607e+05 3.19500e+04 -9.36570e+04 Temperature Pressure (bar) Constr. rmsd 3.05618e+02 -1.74711e+01 1.98281e-04 DD step 26518999 load imb.: force 22.0% Step Time Lambda 26519000 530380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03424e+03 1.19853e+04 4.09436e+01 8.88304e+01 -9.12842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44918e+04 -1.51405e+04 -1.25767e+05 3.11261e+04 -9.46411e+04 Temperature Pressure (bar) Constr. rmsd 2.97736e+02 -4.56385e+01 2.03094e-04 DD step 26519499 load imb.: force 19.5% Step Time Lambda 26519500 530390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03163e+03 1.22822e+04 3.23991e+01 7.51386e+01 -9.09407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49038e+04 -1.52080e+04 -1.25631e+05 3.11662e+04 -9.44649e+04 Temperature Pressure (bar) Constr. rmsd 2.98120e+02 8.07488e+00 1.89187e-04 DD step 26519999 load imb.: force 21.7% Step Time Lambda 26520000 530400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99985e+03 1.22810e+04 2.43141e+01 6.63362e+01 -9.11706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43415e+04 -1.50951e+04 -1.25236e+05 3.14266e+04 -9.38089e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 5.27914e+01 1.94198e-04 DD step 26520499 load imb.: force 21.2% Step Time Lambda 26520500 530410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98064e+03 1.20801e+04 4.03334e+01 3.55532e+01 -9.06475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44763e+04 -1.51635e+04 -1.25151e+05 3.09319e+04 -9.42188e+04 Temperature Pressure (bar) Constr. rmsd 2.95878e+02 -1.15510e+02 1.94671e-04 DD step 26520999 load imb.: force 23.4% Step Time Lambda 26521000 530420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08140e+03 1.24164e+04 2.64462e+01 5.60171e+01 -9.13066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49558e+04 -1.53353e+04 -1.26017e+05 3.11972e+04 -9.48202e+04 Temperature Pressure (bar) Constr. rmsd 2.98417e+02 5.04861e+00 1.93297e-04 DD step 26521499 load imb.: force 19.2% Step Time Lambda 26521500 530430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02344e+03 1.21975e+04 3.11257e+01 5.89627e+01 -9.13088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49815e+04 -1.52113e+04 -1.26191e+05 3.14532e+04 -9.47375e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 6.04437e+00 2.01097e-04 DD step 26521999 load imb.: force 21.5% Step Time Lambda 26522000 530440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02031e+03 1.23784e+04 3.85978e+01 5.40953e+01 -9.13283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48399e+04 -1.52341e+04 -1.25911e+05 3.14504e+04 -9.44605e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 5.91541e+01 2.00725e-04 DD step 26522499 load imb.: force 22.8% Step Time Lambda 26522500 530450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17516e+03 1.21264e+04 2.08376e+01 5.12965e+01 -9.16106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48629e+04 -1.51236e+04 -1.26223e+05 3.12794e+04 -9.49440e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 2.65937e+01 2.04788e-04 DD step 26522999 load imb.: force 20.1% Step Time Lambda 26523000 530460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98268e+03 1.23440e+04 2.91425e+01 3.55113e+01 -9.02904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47326e+04 -1.52296e+04 -1.24861e+05 3.14881e+04 -9.33732e+04 Temperature Pressure (bar) Constr. rmsd 3.01199e+02 4.29450e+01 1.94341e-04 DD step 26523499 load imb.: force 20.8% Step Time Lambda 26523500 530470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84650e+03 1.21737e+04 3.53029e+01 6.12180e+01 -9.10938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48847e+04 -1.50799e+04 -1.25942e+05 3.13232e+04 -9.46185e+04 Temperature Pressure (bar) Constr. rmsd 2.99622e+02 -6.78014e+00 1.88559e-04 DD step 26523999 load imb.: force 20.2% Step Time Lambda 26524000 530480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06349e+03 1.22532e+04 2.23849e+01 6.01540e+01 -9.10860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49978e+04 -1.52412e+04 -1.25926e+05 3.15238e+04 -9.44019e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 -4.10759e+01 2.01077e-04 DD step 26524499 load imb.: force 24.4% Step Time Lambda 26524500 530490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15994e+03 1.24126e+04 3.96089e+01 4.66337e+01 -9.06155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49950e+04 -1.53930e+04 -1.25345e+05 3.12947e+04 -9.40500e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 -2.16959e+01 1.89570e-04 DD step 26524999 load imb.: force 21.6% Step Time Lambda 26525000 530500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30676e+03 1.23595e+04 2.80873e+01 9.51740e+01 -9.14760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47467e+04 -1.53763e+04 -1.25810e+05 3.11311e+04 -9.46785e+04 Temperature Pressure (bar) Constr. rmsd 2.97784e+02 1.37338e+01 1.96155e-04 DD step 26525499 load imb.: force 20.9% Step Time Lambda 26525500 530510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21385e+03 1.22280e+04 2.83723e+01 7.85033e+01 -9.13246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46561e+04 -1.52158e+04 -1.25648e+05 3.14207e+04 -9.42271e+04 Temperature Pressure (bar) Constr. rmsd 3.00554e+02 -2.32098e+00 1.98125e-04 DD step 26525999 load imb.: force 18.1% Step Time Lambda 26526000 530520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04685e+03 1.21030e+04 3.72761e+01 7.98412e+01 -9.14238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39822e+04 -1.51633e+04 -1.25302e+05 3.15799e+04 -9.37224e+04 Temperature Pressure (bar) Constr. rmsd 3.02078e+02 -3.06849e+01 1.96210e-04 DD step 26526499 load imb.: force 17.9% Step Time Lambda 26526500 530530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88677e+03 1.22808e+04 3.15344e+01 6.55326e+01 -9.07396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43360e+04 -1.52689e+04 -1.25080e+05 3.16351e+04 -9.34448e+04 Temperature Pressure (bar) Constr. rmsd 3.02605e+02 -2.41330e+01 1.99057e-04 DD step 26526999 load imb.: force 17.5% Step Time Lambda 26527000 530540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92564e+03 1.23021e+04 3.48909e+01 5.29936e+01 -9.06341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45601e+04 -1.51022e+04 -1.24981e+05 3.15277e+04 -9.34531e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 -4.64258e+01 1.96263e-04 DD step 26527499 load imb.: force 19.6% Step Time Lambda 26527500 530550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96955e+03 1.22236e+04 4.42454e+01 5.59559e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42483e+04 -1.51348e+04 -1.25306e+05 3.14742e+04 -9.38320e+04 Temperature Pressure (bar) Constr. rmsd 3.01066e+02 1.37982e+02 1.93792e-04 DD step 26527999 load imb.: force 20.3% Step Time Lambda 26528000 530560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06230e+03 1.21837e+04 3.93472e+01 6.17824e+01 -9.12408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43527e+04 -1.52618e+04 -1.25508e+05 3.10447e+04 -9.44635e+04 Temperature Pressure (bar) Constr. rmsd 2.96958e+02 -7.48036e+01 1.90969e-04 DD step 26528499 load imb.: force 23.1% Step Time Lambda 26528500 530570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32564e+03 1.22861e+04 2.54218e+01 4.90491e+01 -9.12668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46328e+04 -1.52996e+04 -1.25513e+05 3.12316e+04 -9.42814e+04 Temperature Pressure (bar) Constr. rmsd 2.98745e+02 -9.00934e+01 1.92001e-04 DD step 26528999 load imb.: force 18.7% Step Time Lambda 26529000 530580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06711e+03 1.23793e+04 5.37738e+01 6.87744e+01 -9.10869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54000e+04 -1.53719e+04 -1.26290e+05 3.08471e+04 -9.54428e+04 Temperature Pressure (bar) Constr. rmsd 2.95067e+02 -7.68638e+01 1.98525e-04 DD step 26529499 load imb.: force 17.6% Step Time Lambda 26529500 530590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91145e+03 1.22660e+04 3.16548e+01 5.73053e+01 -9.14532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47796e+04 -1.51691e+04 -1.26135e+05 3.12207e+04 -9.49147e+04 Temperature Pressure (bar) Constr. rmsd 2.98642e+02 -5.67519e+01 1.87996e-04 DD step 26529999 load imb.: force 20.0% Step Time Lambda 26530000 530600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06536e+03 1.22750e+04 1.47777e+01 6.36436e+01 -9.09446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47356e+04 -1.51744e+04 -1.25436e+05 3.13750e+04 -9.40608e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 -1.02702e+02 2.02188e-04 DD step 26530499 load imb.: force 18.3% Step Time Lambda 26530500 530610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05412e+03 1.22990e+04 2.64790e+01 6.16147e+01 -9.10360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49264e+04 -1.52401e+04 -1.25761e+05 3.14503e+04 -9.43108e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 -3.48075e+01 1.96999e-04 DD step 26530999 load imb.: force 18.5% Step Time Lambda 26531000 530620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11984e+03 1.24324e+04 2.25873e+01 7.47628e+01 -9.03319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48686e+04 -1.53179e+04 -1.24869e+05 3.15444e+04 -9.33245e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 5.73784e+01 1.97119e-04 DD step 26531499 load imb.: force 18.3% Step Time Lambda 26531500 530630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11434e+03 1.23777e+04 3.96181e+01 5.77152e+01 -9.12977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45483e+04 -1.53165e+04 -1.25573e+05 3.15716e+04 -9.40015e+04 Temperature Pressure (bar) Constr. rmsd 3.01998e+02 1.10475e+02 1.92699e-04 DD step 26531999 load imb.: force 21.7% Step Time Lambda 26532000 530640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04543e+03 1.22274e+04 3.58667e+01 7.43250e+01 -9.15055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51661e+04 -1.51573e+04 -1.26446e+05 3.18264e+04 -9.46195e+04 Temperature Pressure (bar) Constr. rmsd 3.04435e+02 -3.12741e+00 2.01359e-04 DD step 26532499 load imb.: force 21.0% Step Time Lambda 26532500 530650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06171e+03 1.22650e+04 3.72126e+01 7.11473e+01 -9.09182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47423e+04 -1.54061e+04 -1.25631e+05 3.11036e+04 -9.45278e+04 Temperature Pressure (bar) Constr. rmsd 2.97521e+02 -1.78271e+01 1.95726e-04 DD step 26532999 load imb.: force 22.7% Step Time Lambda 26533000 530660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21016e+03 1.21904e+04 4.15084e+01 6.06100e+01 -9.11005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46995e+04 -1.52472e+04 -1.25545e+05 3.14162e+04 -9.41284e+04 Temperature Pressure (bar) Constr. rmsd 3.00511e+02 -1.20693e+01 1.92082e-04 DD step 26533499 load imb.: force 21.5% Step Time Lambda 26533500 530670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06634e+03 1.24637e+04 3.28984e+01 7.05168e+01 -9.08100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47552e+04 -1.54093e+04 -1.25341e+05 3.17494e+04 -9.35917e+04 Temperature Pressure (bar) Constr. rmsd 3.03699e+02 -5.05291e+01 2.03206e-04 DD step 26533999 load imb.: force 22.2% Step Time Lambda 26534000 530680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99649e+03 1.24392e+04 2.80932e+01 7.90898e+01 -9.11214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52222e+04 -1.53708e+04 -1.26171e+05 3.12790e+04 -9.48925e+04 Temperature Pressure (bar) Constr. rmsd 2.99199e+02 4.53374e+01 1.88181e-04 DD step 26534499 load imb.: force 22.2% Step Time Lambda 26534500 530690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07387e+03 1.22460e+04 2.01026e+01 7.31710e+01 -9.06180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52191e+04 -1.52362e+04 -1.25660e+05 3.14733e+04 -9.41869e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 9.16150e+01 1.95387e-04 DD step 26534999 load imb.: force 24.6% Step Time Lambda 26535000 530700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03092e+03 1.22660e+04 3.50609e+01 5.21063e+01 -9.10645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51215e+04 -1.52377e+04 -1.26040e+05 3.15022e+04 -9.45374e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 5.40966e+01 2.02467e-04 DD step 26535499 load imb.: force 18.6% Step Time Lambda 26535500 530710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15454e+03 1.23641e+04 3.41425e+01 5.66609e+01 -9.10546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49503e+04 -1.53061e+04 -1.25702e+05 3.10660e+04 -9.46355e+04 Temperature Pressure (bar) Constr. rmsd 2.97162e+02 1.48957e+01 2.01287e-04 DD step 26535999 load imb.: force 19.2% Step Time Lambda 26536000 530720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25548e+03 1.22345e+04 3.30338e+01 6.44903e+01 -9.11702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47430e+04 -1.53497e+04 -1.25675e+05 3.11646e+04 -9.45108e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 -1.53220e+02 2.04426e-04 DD step 26536499 load imb.: force 18.8% Step Time Lambda 26536500 530730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89737e+03 1.23080e+04 1.51457e+01 5.01719e+01 -9.13172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47621e+04 -1.52174e+04 -1.26026e+05 3.09438e+04 -9.50822e+04 Temperature Pressure (bar) Constr. rmsd 2.95993e+02 -3.59002e+01 1.94737e-04 DD step 26536999 load imb.: force 19.0% Step Time Lambda 26537000 530740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91582e+03 1.23669e+04 2.08417e+01 7.47554e+01 -9.12425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55901e+04 -1.53147e+04 -1.26769e+05 3.14997e+04 -9.52692e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 -3.26307e+01 1.92381e-04 DD step 26537499 load imb.: force 18.9% Step Time Lambda 26537500 530750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11976e+03 1.23272e+04 4.33235e+01 5.73859e+01 -9.08261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53381e+04 -1.52890e+04 -1.25906e+05 3.10886e+04 -9.48169e+04 Temperature Pressure (bar) Constr. rmsd 2.97378e+02 4.58200e+01 1.98607e-04 DD step 26537999 load imb.: force 20.5% Step Time Lambda 26538000 530760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12256e+03 1.23134e+04 3.80781e+01 6.99356e+01 -9.03582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51222e+04 -1.52011e+04 -1.25138e+05 3.14331e+04 -9.37044e+04 Temperature Pressure (bar) Constr. rmsd 3.00673e+02 -1.28676e+01 1.92234e-04 DD step 26538499 load imb.: force 23.5% Step Time Lambda 26538500 530770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12075e+03 1.22600e+04 2.10132e+01 5.57969e+01 -9.11849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43404e+04 -1.52719e+04 -1.25340e+05 3.08406e+04 -9.44990e+04 Temperature Pressure (bar) Constr. rmsd 2.95005e+02 4.81702e+01 1.84064e-04 DD step 26538999 load imb.: force 22.3% Step Time Lambda 26539000 530780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10271e+03 1.23951e+04 2.43919e+01 4.74571e+01 -9.14540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49755e+04 -1.54656e+04 -1.26325e+05 3.08449e+04 -9.54805e+04 Temperature Pressure (bar) Constr. rmsd 2.95047e+02 -8.70044e+01 1.85844e-04 DD step 26539499 load imb.: force 20.9% Step Time Lambda 26539500 530790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90003e+03 1.24200e+04 3.23157e+01 6.87668e+01 -9.06470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52792e+04 -1.52016e+04 -1.25707e+05 3.10775e+04 -9.46292e+04 Temperature Pressure (bar) Constr. rmsd 2.97271e+02 -7.64075e+01 1.83767e-04 DD step 26539999 load imb.: force 20.8% Step Time Lambda 26540000 530800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97193e+03 1.21339e+04 2.23698e+01 5.73761e+01 -9.11433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44803e+04 -1.53338e+04 -1.25772e+05 3.13031e+04 -9.44688e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 -9.58018e+01 1.85750e-04 DD step 26540499 load imb.: force 24.4% Step Time Lambda 26540500 530810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14583e+03 1.20936e+04 3.62276e+01 6.87064e+01 -9.10591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41981e+04 -1.51136e+04 -1.25027e+05 3.13211e+04 -9.37054e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 -6.85327e+01 1.98090e-04 DD step 26540999 load imb.: force 22.5% Step Time Lambda 26541000 530820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87406e+03 1.21926e+04 3.05865e+01 4.57602e+01 -9.07717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49627e+04 -1.52055e+04 -1.25797e+05 3.11195e+04 -9.46774e+04 Temperature Pressure (bar) Constr. rmsd 2.97673e+02 8.58094e+00 1.94301e-04 DD step 26541499 load imb.: force 20.5% Step Time Lambda 26541500 530830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98351e+03 1.22116e+04 4.06941e+01 6.48288e+01 -9.11134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43452e+04 -1.52222e+04 -1.25380e+05 3.17838e+04 -9.35964e+04 Temperature Pressure (bar) Constr. rmsd 3.04028e+02 -2.67502e+01 1.96031e-04 DD step 26541999 load imb.: force 19.2% Step Time Lambda 26542000 530840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99915e+03 1.22874e+04 2.18500e+01 6.39431e+01 -9.12234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52717e+04 -1.51058e+04 -1.26229e+05 3.15149e+04 -9.47137e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 8.33197e+01 1.93885e-04 DD step 26542499 load imb.: force 21.1% Step Time Lambda 26542500 530850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02001e+03 1.22688e+04 2.84699e+01 9.20354e+01 -9.09072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45710e+04 -1.53362e+04 -1.25405e+05 3.15162e+04 -9.38888e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 -1.44684e+02 1.88093e-04 DD step 26542999 load imb.: force 17.2% Step Time Lambda 26543000 530860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87700e+03 1.23766e+04 2.95491e+01 5.37416e+01 -9.09046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52448e+04 -1.54848e+04 -1.26297e+05 3.11196e+04 -9.51778e+04 Temperature Pressure (bar) Constr. rmsd 2.97674e+02 5.85438e+01 1.87567e-04 DD step 26543499 load imb.: force 22.2% Step Time Lambda 26543500 530870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85282e+03 1.23537e+04 3.07194e+01 6.23895e+01 -9.11351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47637e+04 -1.51948e+04 -1.25794e+05 3.12582e+04 -9.45356e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 -5.72327e+01 1.98928e-04 DD step 26543999 load imb.: force 21.9% Step Time Lambda 26544000 530880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02365e+03 1.22695e+04 1.56047e+01 6.68720e+01 -9.04914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48116e+04 -1.52083e+04 -1.25136e+05 3.15958e+04 -9.35398e+04 Temperature Pressure (bar) Constr. rmsd 3.02229e+02 4.92993e+01 1.99478e-04 DD step 26544499 load imb.: force 22.3% Step Time Lambda 26544500 530890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11031e+03 1.23947e+04 1.85012e+01 6.86593e+01 -9.10981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49827e+04 -1.54480e+04 -1.25937e+05 3.11975e+04 -9.47390e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 6.35814e+00 1.93361e-04 DD step 26544999 load imb.: force 17.7% Step Time Lambda 26545000 530900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07117e+03 1.23998e+04 2.24895e+01 5.77723e+01 -9.11640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50333e+04 -1.53712e+04 -1.26017e+05 3.17511e+04 -9.42662e+04 Temperature Pressure (bar) Constr. rmsd 3.03715e+02 1.01214e+01 2.04440e-04 DD step 26545499 load imb.: force 19.3% Step Time Lambda 26545500 530910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14936e+03 1.24338e+04 2.56278e+01 6.31031e+01 -9.14255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48391e+04 -1.53491e+04 -1.25942e+05 3.14131e+04 -9.45287e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 7.24743e+01 1.85769e-04 DD step 26545999 load imb.: force 19.2% Step Time Lambda 26546000 530920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03603e+03 1.23174e+04 2.20342e+01 8.02638e+01 -9.06436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49722e+04 -1.53521e+04 -1.25512e+05 3.12432e+04 -9.42690e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 -1.79266e+01 1.95681e-04 DD step 26546499 load imb.: force 18.4% Step Time Lambda 26546500 530930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12780e+03 1.23198e+04 2.11186e+01 7.64465e+01 -9.09352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50412e+04 -1.53504e+04 -1.25782e+05 3.14548e+04 -9.43269e+04 Temperature Pressure (bar) Constr. rmsd 3.00881e+02 -1.57678e+01 1.90629e-04 DD step 26546999 load imb.: force 19.7% Step Time Lambda 26547000 530940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11257e+03 1.21645e+04 2.98111e+01 6.07354e+01 -9.12493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47560e+04 -1.51753e+04 -1.25813e+05 3.14425e+04 -9.43706e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 9.66130e+01 1.93850e-04 DD step 26547499 load imb.: force 18.2% Step Time Lambda 26547500 530950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20546e+03 1.22052e+04 3.09545e+01 8.84448e+01 -9.05479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50328e+04 -1.52960e+04 -1.25347e+05 3.15405e+04 -9.38060e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 -1.34203e+01 1.96319e-04 DD step 26547999 load imb.: force 19.5% Step Time Lambda 26548000 530960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11834e+03 1.23956e+04 2.36831e+01 8.52188e+01 -9.08865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52568e+04 -1.52968e+04 -1.25817e+05 3.15751e+04 -9.42421e+04 Temperature Pressure (bar) Constr. rmsd 3.02031e+02 8.03669e+01 1.92344e-04 DD step 26548499 load imb.: force 20.3% Step Time Lambda 26548500 530970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89118e+03 1.23922e+04 3.55847e+01 7.01315e+01 -9.11612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50197e+04 -1.54078e+04 -1.26200e+05 3.14242e+04 -9.47754e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 1.03184e+02 2.03763e-04 DD step 26548999 load imb.: force 23.5% Step Time Lambda 26549000 530980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07530e+03 1.22044e+04 4.49177e+01 7.75651e+01 -9.11427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43481e+04 -1.53857e+04 -1.25474e+05 3.13438e+04 -9.41306e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 -1.39760e+01 1.95094e-04 DD step 26549499 load imb.: force 22.8% Step Time Lambda 26549500 530990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09249e+03 1.22411e+04 2.73942e+01 6.96523e+01 -9.09624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45570e+04 -1.51145e+04 -1.25203e+05 3.19020e+04 -9.33013e+04 Temperature Pressure (bar) Constr. rmsd 3.05158e+02 9.22946e+01 1.92214e-04 DD step 26549999 load imb.: force 19.5% Step Time Lambda 26550000 531000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03701e+03 1.20797e+04 1.74039e+01 7.90355e+01 -9.08914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48653e+04 -1.50821e+04 -1.25626e+05 3.10376e+04 -9.45881e+04 Temperature Pressure (bar) Constr. rmsd 2.96889e+02 5.38556e+00 1.94678e-04 DD step 26550499 load imb.: force 18.2% Step Time Lambda 26550500 531010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10035e+03 1.24557e+04 5.51429e+01 5.54805e+01 -9.12139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48460e+04 -1.52760e+04 -1.25669e+05 3.10228e+04 -9.46464e+04 Temperature Pressure (bar) Constr. rmsd 2.96749e+02 -8.25116e-01 1.97919e-04 DD step 26550999 load imb.: force 18.2% Step Time Lambda 26551000 531020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08542e+03 1.22409e+04 4.85028e+01 6.08485e+01 -9.03556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52276e+04 -1.53639e+04 -1.25511e+05 3.15940e+04 -9.39175e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 5.88230e+01 2.01720e-04 DD step 26551499 load imb.: force 24.7% Step Time Lambda 26551500 531030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94129e+03 1.22532e+04 3.17036e+01 5.50452e+01 -9.14253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46632e+04 -1.51592e+04 -1.25966e+05 3.19767e+04 -9.39897e+04 Temperature Pressure (bar) Constr. rmsd 3.05873e+02 8.87028e+01 2.02397e-04 DD step 26551999 load imb.: force 19.6% Step Time Lambda 26552000 531040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09994e+03 1.23882e+04 2.95757e+01 7.00356e+01 -9.10964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51209e+04 -1.54203e+04 -1.26050e+05 3.15559e+04 -9.44939e+04 Temperature Pressure (bar) Constr. rmsd 3.01848e+02 4.50658e+01 1.95125e-04 DD step 26552499 load imb.: force 21.3% Step Time Lambda 26552500 531050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90545e+03 1.22806e+04 2.72260e+01 6.44956e+01 -9.15637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46449e+04 -1.52982e+04 -1.26229e+05 3.17392e+04 -9.44899e+04 Temperature Pressure (bar) Constr. rmsd 3.03601e+02 -1.02720e+02 2.09251e-04 DD step 26552999 load imb.: force 18.1% Step Time Lambda 26553000 531060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15596e+03 1.22375e+04 3.50747e+01 4.74991e+01 -9.12869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49082e+04 -1.53081e+04 -1.26027e+05 3.07069e+04 -9.53203e+04 Temperature Pressure (bar) Constr. rmsd 2.93726e+02 -9.70795e+01 1.91475e-04 DD step 26553499 load imb.: force 16.9% Step Time Lambda 26553500 531070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14372e+03 1.23908e+04 1.59924e+01 4.37102e+01 -9.15359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48007e+04 -1.53703e+04 -1.26113e+05 3.16261e+04 -9.44864e+04 Temperature Pressure (bar) Constr. rmsd 3.02519e+02 2.88096e+01 1.98647e-04 DD step 26553999 load imb.: force 21.0% Step Time Lambda 26554000 531080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04796e+03 1.21185e+04 4.24619e+01 8.11768e+01 -9.10728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47151e+04 -1.52228e+04 -1.25721e+05 3.17571e+04 -9.39635e+04 Temperature Pressure (bar) Constr. rmsd 3.03772e+02 -1.79803e+01 2.05777e-04 DD step 26554499 load imb.: force 17.5% Step Time Lambda 26554500 531090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04147e+03 1.21709e+04 1.99287e+01 4.52565e+01 -9.11095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47729e+04 -1.52088e+04 -1.25814e+05 3.16902e+04 -9.41235e+04 Temperature Pressure (bar) Constr. rmsd 3.03132e+02 -6.60651e+01 1.96441e-04 DD step 26554999 load imb.: force 19.1% Step Time Lambda 26555000 531100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08502e+03 1.21729e+04 1.52221e+01 6.57284e+01 -9.14171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47077e+04 -1.51447e+04 -1.25931e+05 3.15526e+04 -9.43780e+04 Temperature Pressure (bar) Constr. rmsd 3.01816e+02 3.04833e+01 2.07137e-04 DD step 26555499 load imb.: force 17.1% Step Time Lambda 26555500 531110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09230e+03 1.24408e+04 1.51216e+01 4.91378e+01 -9.13146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53188e+04 -1.53578e+04 -1.26394e+05 3.14791e+04 -9.49148e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 2.42219e+01 1.86216e-04 DD step 26555999 load imb.: force 22.3% Step Time Lambda 26556000 531120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07528e+03 1.22301e+04 1.58526e+01 5.70955e+01 -9.12471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45829e+04 -1.53153e+04 -1.25767e+05 3.15400e+04 -9.42269e+04 Temperature Pressure (bar) Constr. rmsd 3.01696e+02 -5.06652e+00 1.94884e-04 DD step 26556499 load imb.: force 20.9% Step Time Lambda 26556500 531130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09094e+03 1.21215e+04 2.75086e+01 5.58124e+01 -9.12058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39265e+04 -1.51713e+04 -1.25008e+05 3.10465e+04 -9.39614e+04 Temperature Pressure (bar) Constr. rmsd 2.96975e+02 4.06942e+01 1.96126e-04 DD step 26556999 load imb.: force 20.8% Step Time Lambda 26557000 531140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05036e+03 1.22841e+04 3.33176e+01 8.26237e+01 -9.08680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48341e+04 -1.52200e+04 -1.25472e+05 3.16593e+04 -9.38124e+04 Temperature Pressure (bar) Constr. rmsd 3.02836e+02 -5.49333e+01 1.87774e-04 DD step 26557499 load imb.: force 19.2% Step Time Lambda 26557500 531150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89774e+03 1.22305e+04 4.15758e+01 9.21634e+01 -9.06597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47265e+04 -1.51126e+04 -1.25237e+05 3.14720e+04 -9.37648e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 -5.81214e+00 1.93170e-04 DD step 26557999 load imb.: force 19.9% Step Time Lambda 26558000 531160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91229e+03 1.22132e+04 4.05743e+01 5.44358e+01 -9.05778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45963e+04 -1.52405e+04 -1.25194e+05 3.16631e+04 -9.35310e+04 Temperature Pressure (bar) Constr. rmsd 3.02873e+02 -3.62793e+01 1.91426e-04 DD step 26558499 load imb.: force 18.0% Step Time Lambda 26558500 531170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95322e+03 1.23769e+04 3.61268e+01 5.07164e+01 -9.09180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46392e+04 -1.53034e+04 -1.25444e+05 3.14471e+04 -9.39965e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 -1.06344e+02 2.00523e-04 DD step 26558999 load imb.: force 20.6% Step Time Lambda 26559000 531180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11315e+03 1.21476e+04 2.98877e+01 4.70396e+01 -9.08223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48552e+04 -1.51114e+04 -1.25451e+05 3.17585e+04 -9.36927e+04 Temperature Pressure (bar) Constr. rmsd 3.03785e+02 -2.19259e+01 2.03406e-04 DD step 26559499 load imb.: force 20.7% Step Time Lambda 26559500 531190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73339e+03 1.20469e+04 3.16642e+01 5.02975e+01 -9.14372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43413e+04 -1.50690e+04 -1.25985e+05 3.15856e+04 -9.43996e+04 Temperature Pressure (bar) Constr. rmsd 3.02132e+02 3.21691e+01 1.96431e-04 DD step 26559999 load imb.: force 21.0% Step Time Lambda 26560000 531200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86639e+03 1.22333e+04 4.05303e+01 6.75777e+01 -9.01721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47859e+04 -1.51870e+04 -1.24937e+05 3.14083e+04 -9.35290e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 7.11435e+01 1.94629e-04 DD step 26560499 load imb.: force 21.3% Step Time Lambda 26560500 531210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97691e+03 1.22729e+04 2.69537e+01 6.19994e+01 -9.08094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45493e+04 -1.52799e+04 -1.25300e+05 3.15544e+04 -9.37455e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 -2.04600e+01 2.00439e-04 DD step 26560999 load imb.: force 19.2% Step Time Lambda 26561000 531220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07896e+03 1.22262e+04 4.92687e+01 5.32433e+01 -9.08505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47736e+04 -1.52741e+04 -1.25490e+05 3.14716e+04 -9.40189e+04 Temperature Pressure (bar) Constr. rmsd 3.01041e+02 4.51480e+01 1.99211e-04 DD step 26561499 load imb.: force 20.1% Step Time Lambda 26561500 531230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96774e+03 1.19987e+04 3.17176e+01 6.42027e+01 -9.13538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41775e+04 -1.50497e+04 -1.25519e+05 3.10554e+04 -9.44633e+04 Temperature Pressure (bar) Constr. rmsd 2.97060e+02 -1.13357e+01 2.10229e-04 DD step 26561999 load imb.: force 18.8% Step Time Lambda 26562000 531240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08452e+03 1.23732e+04 2.26647e+01 6.14784e+01 -9.14340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46732e+04 -1.51709e+04 -1.25736e+05 3.15160e+04 -9.42201e+04 Temperature Pressure (bar) Constr. rmsd 3.01466e+02 3.88235e+01 2.05469e-04 DD step 26562499 load imb.: force 19.8% Step Time Lambda 26562500 531250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24335e+03 1.21472e+04 3.84747e+01 6.48163e+01 -9.11674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45983e+04 -1.53052e+04 -1.25577e+05 3.15862e+04 -9.39908e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 -3.31979e+01 1.87298e-04 DD step 26562999 load imb.: force 19.7% Step Time Lambda 26563000 531260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96142e+03 1.20252e+04 2.54578e+01 5.19205e+01 -9.08862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53103e+04 -1.52773e+04 -1.26410e+05 3.17689e+04 -9.46409e+04 Temperature Pressure (bar) Constr. rmsd 3.03885e+02 1.33526e+01 1.99895e-04 DD step 26563499 load imb.: force 20.4% Step Time Lambda 26563500 531270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12857e+03 1.22801e+04 1.91519e+01 8.62854e+01 -9.14486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47836e+04 -1.52359e+04 -1.25954e+05 3.13799e+04 -9.45740e+04 Temperature Pressure (bar) Constr. rmsd 3.00164e+02 4.57199e+01 2.02547e-04 DD step 26563999 load imb.: force 23.1% Step Time Lambda 26564000 531280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97072e+03 1.21126e+04 1.85912e+01 4.86243e+01 -9.15071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53538e+04 -1.52541e+04 -1.26964e+05 3.16119e+04 -9.53525e+04 Temperature Pressure (bar) Constr. rmsd 3.02383e+02 4.65608e+01 1.97632e-04 DD step 26564499 load imb.: force 24.0% Step Time Lambda 26564500 531290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.70047e+03 1.22758e+04 1.92779e+01 5.68599e+01 -9.04952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44963e+04 -1.51205e+04 -1.25060e+05 3.09617e+04 -9.40978e+04 Temperature Pressure (bar) Constr. rmsd 2.96164e+02 -3.03735e+01 1.89362e-04 DD step 26564999 load imb.: force 17.4% Step Time Lambda 26565000 531300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95173e+03 1.21474e+04 1.82376e+01 6.24885e+01 -9.12118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42086e+04 -1.51284e+04 -1.25369e+05 3.09747e+04 -9.43941e+04 Temperature Pressure (bar) Constr. rmsd 2.96288e+02 -5.10564e+01 2.01363e-04 DD step 26565499 load imb.: force 22.0% Step Time Lambda 26565500 531310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91032e+03 1.21412e+04 2.96376e+01 6.89379e+01 -9.08540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44989e+04 -1.51565e+04 -1.25359e+05 3.15078e+04 -9.38514e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 -1.48433e+01 1.96429e-04 DD step 26565999 load imb.: force 21.1% Step Time Lambda 26566000 531320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15334e+03 1.22188e+04 2.36947e+01 4.86611e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48430e+04 -1.52688e+04 -1.25935e+05 3.14474e+04 -9.44872e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 3.84706e+01 2.07450e-04 DD step 26566499 load imb.: force 19.7% Step Time Lambda 26566500 531330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19594e+03 1.22065e+04 2.12522e+01 5.71895e+01 -9.10849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51072e+04 -1.53710e+04 -1.26082e+05 3.19760e+04 -9.41062e+04 Temperature Pressure (bar) Constr. rmsd 3.05866e+02 -1.70430e+01 2.01208e-04 DD step 26566999 load imb.: force 21.2% Step Time Lambda 26567000 531340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06846e+03 1.22540e+04 3.01049e+01 6.25869e+01 -9.06131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47913e+04 -1.51773e+04 -1.25166e+05 3.09656e+04 -9.42009e+04 Temperature Pressure (bar) Constr. rmsd 2.96201e+02 -1.27644e+01 1.92110e-04 DD step 26567499 load imb.: force 19.7% Step Time Lambda 26567500 531350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20747e+03 1.22876e+04 1.60989e+01 8.33394e+01 -9.14007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51962e+04 -1.53969e+04 -1.26399e+05 3.10483e+04 -9.53509e+04 Temperature Pressure (bar) Constr. rmsd 2.96992e+02 4.52093e+01 1.91980e-04 DD step 26567999 load imb.: force 18.1% Step Time Lambda 26568000 531360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27399e+03 1.23564e+04 4.05354e+01 5.84555e+01 -9.13924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45960e+04 -1.52740e+04 -1.25533e+05 3.12381e+04 -9.42948e+04 Temperature Pressure (bar) Constr. rmsd 2.98808e+02 4.39179e+00 2.00325e-04 DD step 26568499 load imb.: force 23.9% Step Time Lambda 26568500 531370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04564e+03 1.22716e+04 3.32631e+01 7.07620e+01 -9.15092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47764e+04 -1.53411e+04 -1.26205e+05 3.12685e+04 -9.49370e+04 Temperature Pressure (bar) Constr. rmsd 2.99098e+02 8.00599e+01 1.96321e-04 DD step 26568999 load imb.: force 26.0% Step Time Lambda 26569000 531380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11223e+03 1.21739e+04 3.23275e+01 6.44337e+01 -9.08372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46277e+04 -1.52637e+04 -1.25346e+05 3.15210e+04 -9.38248e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 8.36373e+01 2.01062e-04 DD step 26569499 load imb.: force 19.5% Step Time Lambda 26569500 531390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07039e+03 1.22370e+04 4.41062e+01 7.23425e+01 -9.08614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51252e+04 -1.51563e+04 -1.25719e+05 3.16440e+04 -9.40750e+04 Temperature Pressure (bar) Constr. rmsd 3.02690e+02 -2.08350e+01 2.03009e-04 DD step 26569999 load imb.: force 20.7% Step Time Lambda 26570000 531400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16251e+03 1.22300e+04 3.48275e+01 6.69061e+01 -9.10460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49657e+04 -1.52714e+04 -1.25789e+05 3.15014e+04 -9.42874e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 7.10340e+01 1.88868e-04 DD step 26570499 load imb.: force 21.7% Step Time Lambda 26570500 531410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94317e+03 1.22352e+04 3.17663e+01 5.83992e+01 -9.12700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51529e+04 -1.52634e+04 -1.26418e+05 3.08996e+04 -9.55183e+04 Temperature Pressure (bar) Constr. rmsd 2.95570e+02 -2.69163e+01 1.97573e-04 DD step 26570999 load imb.: force 23.2% Step Time Lambda 26571000 531420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25831e+03 1.23654e+04 2.94401e+01 4.93546e+01 -9.10256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51680e+04 -1.53541e+04 -1.25845e+05 3.12348e+04 -9.46105e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 -6.24007e+00 2.04161e-04 DD step 26571499 load imb.: force 20.5% Step Time Lambda 26571500 531430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15770e+03 1.22703e+04 2.56337e+01 4.56018e+01 -9.08943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48992e+04 -1.52434e+04 -1.25538e+05 3.15766e+04 -9.39610e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 1.01902e+02 1.90003e-04 DD step 26571999 load imb.: force 18.6% Step Time Lambda 26572000 531440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15379e+03 1.23804e+04 1.75656e+01 6.09694e+01 -9.12428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50706e+04 -1.54672e+04 -1.26168e+05 3.08589e+04 -9.53090e+04 Temperature Pressure (bar) Constr. rmsd 2.95181e+02 7.30387e-02 1.91109e-04 DD step 26572499 load imb.: force 20.6% Step Time Lambda 26572500 531450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97018e+03 1.20059e+04 5.29839e+01 5.74709e+01 -9.08435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45522e+04 -1.51450e+04 -1.25454e+05 3.14787e+04 -9.39755e+04 Temperature Pressure (bar) Constr. rmsd 3.01109e+02 -2.13133e+00 1.99387e-04 DD step 26572999 load imb.: force 23.9% Step Time Lambda 26573000 531460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14494e+03 1.23619e+04 2.81844e+01 4.30942e+01 -9.10308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48884e+04 -1.53296e+04 -1.25671e+05 3.13376e+04 -9.43331e+04 Temperature Pressure (bar) Constr. rmsd 2.99759e+02 -5.96528e+01 1.88871e-04 DD step 26573499 load imb.: force 19.8% Step Time Lambda 26573500 531470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10520e+03 1.22582e+04 2.49414e+01 7.49217e+01 -9.15180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44158e+04 -1.52593e+04 -1.25730e+05 3.15732e+04 -9.41566e+04 Temperature Pressure (bar) Constr. rmsd 3.02013e+02 -8.02839e+01 1.98150e-04 DD step 26573999 load imb.: force 20.6% Step Time Lambda 26574000 531480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10145e+03 1.25060e+04 3.87079e+01 5.54004e+01 -9.11791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55021e+04 -1.54342e+04 -1.26414e+05 3.13414e+04 -9.50724e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 1.81835e+01 1.99426e-04 DD step 26574499 load imb.: force 19.4% Step Time Lambda 26574500 531490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96360e+03 1.20985e+04 1.58623e+01 5.24744e+01 -9.12370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46961e+04 -1.50627e+04 -1.25865e+05 3.13099e+04 -9.45555e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 -2.79229e+01 1.86756e-04 DD step 26574999 load imb.: force 21.4% Step Time Lambda 26575000 531500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00366e+03 1.21485e+04 3.69097e+01 5.98268e+01 -9.11137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45097e+04 -1.51578e+04 -1.25532e+05 3.13697e+04 -9.41627e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 1.80779e+01 1.92430e-04 DD step 26575499 load imb.: force 16.3% Step Time Lambda 26575500 531510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06447e+03 1.21956e+04 3.32034e+01 6.34486e+01 -9.11458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52097e+04 -1.54660e+04 -1.26465e+05 3.16395e+04 -9.48252e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 2.05356e+01 1.93682e-04 DD step 26575999 load imb.: force 19.8% Step Time Lambda 26576000 531520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13823e+03 1.23817e+04 1.58437e+01 4.48439e+01 -9.07835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55154e+04 -1.54136e+04 -1.26132e+05 3.14674e+04 -9.46644e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 -5.51141e+01 1.84175e-04 DD step 26576499 load imb.: force 16.7% Step Time Lambda 26576500 531530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20790e+03 1.23235e+04 1.34553e+01 6.59394e+01 -9.09659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49150e+04 -1.54798e+04 -1.25750e+05 3.16983e+04 -9.40515e+04 Temperature Pressure (bar) Constr. rmsd 3.03210e+02 7.07689e+01 1.83511e-04 DD step 26576999 load imb.: force 20.1% Step Time Lambda 26577000 531540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00889e+03 1.22901e+04 1.95371e+01 5.89594e+01 -9.08428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48835e+04 -1.51747e+04 -1.25524e+05 3.11778e+04 -9.43457e+04 Temperature Pressure (bar) Constr. rmsd 2.98231e+02 -8.45207e+00 1.92040e-04 DD step 26577499 load imb.: force 20.8% Step Time Lambda 26577500 531550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04384e+03 1.18622e+04 2.16317e+01 7.42686e+01 -9.11264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40407e+04 -1.49895e+04 -1.25155e+05 3.16045e+04 -9.35501e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 3.33380e+00 1.96270e-04 DD step 26577999 load imb.: force 18.4% Step Time Lambda 26578000 531560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91391e+03 1.24627e+04 3.67217e+01 7.58717e+01 -9.15355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49529e+04 -1.52864e+04 -1.26286e+05 3.13607e+04 -9.49248e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 -2.50797e+00 1.99544e-04 DD step 26578499 load imb.: force 20.7% Step Time Lambda 26578500 531570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95206e+03 1.21660e+04 2.29091e+01 7.66580e+01 -9.10213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44028e+04 -1.51383e+04 -1.25345e+05 3.13885e+04 -9.39563e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 -4.41900e+01 2.03362e-04 DD step 26578999 load imb.: force 21.2% Step Time Lambda 26579000 531580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99078e+03 1.22333e+04 2.89856e+01 6.03924e+01 -9.11914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46115e+04 -1.53395e+04 -1.25829e+05 3.17482e+04 -9.40808e+04 Temperature Pressure (bar) Constr. rmsd 3.03687e+02 3.25608e+01 1.91983e-04 DD step 26579499 load imb.: force 22.6% Step Time Lambda 26579500 531590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13197e+03 1.24564e+04 3.06478e+01 7.40841e+01 -9.12632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51970e+04 -1.52818e+04 -1.26049e+05 3.10496e+04 -9.49994e+04 Temperature Pressure (bar) Constr. rmsd 2.97004e+02 -1.41946e+01 1.88848e-04 DD step 26579999 load imb.: force 23.1% Step Time Lambda 26580000 531600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85025e+03 1.22016e+04 2.47867e+01 5.72467e+01 -9.05934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44089e+04 -1.50825e+04 -1.24951e+05 3.16204e+04 -9.33306e+04 Temperature Pressure (bar) Constr. rmsd 3.02464e+02 -4.41225e+01 2.05899e-04 DD step 26580499 load imb.: force 21.2% Step Time Lambda 26580500 531610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14924e+03 1.22234e+04 3.69048e+01 4.98956e+01 -9.08449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50731e+04 -1.52741e+04 -1.25733e+05 3.10886e+04 -9.46441e+04 Temperature Pressure (bar) Constr. rmsd 2.97377e+02 -1.73636e+01 1.95785e-04 DD step 26580999 load imb.: force 21.9% Step Time Lambda 26581000 531620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03455e+03 1.20792e+04 2.99191e+01 6.28233e+01 -9.18072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49857e+04 -1.52336e+04 -1.26820e+05 3.11378e+04 -9.56822e+04 Temperature Pressure (bar) Constr. rmsd 2.97848e+02 -5.31522e+01 1.89153e-04 DD step 26581499 load imb.: force 20.9% Step Time Lambda 26581500 531630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87013e+03 1.24236e+04 4.62423e+01 5.89238e+01 -9.10054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53880e+04 -1.52555e+04 -1.26250e+05 3.13933e+04 -9.48567e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 -2.26420e+01 1.95686e-04 DD step 26581999 load imb.: force 23.3% Step Time Lambda 26582000 531640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94636e+03 1.18971e+04 3.48651e+01 6.12327e+01 -9.08170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46767e+04 -1.48914e+04 -1.25446e+05 3.11912e+04 -9.42543e+04 Temperature Pressure (bar) Constr. rmsd 2.98359e+02 1.18497e+02 1.96104e-04 DD step 26582499 load imb.: force 21.8% Step Time Lambda 26582500 531650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06354e+03 1.23242e+04 2.87686e+01 7.07045e+01 -9.08681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47289e+04 -1.52907e+04 -1.25400e+05 3.15558e+04 -9.38446e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 1.12788e+02 2.03649e-04 DD step 26582999 load imb.: force 21.9% Step Time Lambda 26583000 531660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11712e+03 1.21851e+04 2.00775e+01 6.90671e+01 -9.10630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45509e+04 -1.52531e+04 -1.25476e+05 3.12555e+04 -9.42201e+04 Temperature Pressure (bar) Constr. rmsd 2.98974e+02 2.09699e+01 1.91887e-04 DD step 26583499 load imb.: force 17.8% Step Time Lambda 26583500 531670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98305e+03 1.24572e+04 2.77558e+01 5.17204e+01 -9.09496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49179e+04 -1.53148e+04 -1.25663e+05 3.11255e+04 -9.45370e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 -4.80111e+01 1.96767e-04 DD step 26583999 load imb.: force 19.8% Step Time Lambda 26584000 531680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22470e+03 1.22076e+04 4.00860e+01 6.23234e+01 -9.13025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47719e+04 -1.52267e+04 -1.25766e+05 3.19536e+04 -9.38128e+04 Temperature Pressure (bar) Constr. rmsd 3.05652e+02 5.12250e+01 1.98050e-04 DD step 26584499 load imb.: force 21.1% Step Time Lambda 26584500 531690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08768e+03 1.22409e+04 3.62724e+01 5.62590e+01 -9.09959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50454e+04 -1.51086e+04 -1.25729e+05 3.13566e+04 -9.43724e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 -2.04065e+01 1.94167e-04 DD step 26584999 load imb.: force 20.4% Step Time Lambda 26585000 531700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08021e+03 1.23201e+04 2.52268e+01 4.69031e+01 -9.08234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50297e+04 -1.52644e+04 -1.25645e+05 3.11598e+04 -9.44852e+04 Temperature Pressure (bar) Constr. rmsd 2.98058e+02 5.66095e+01 1.87041e-04 DD step 26585499 load imb.: force 18.1% Step Time Lambda 26585500 531710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24660e+03 1.22287e+04 2.97858e+01 7.04109e+01 -9.13957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49585e+04 -1.53080e+04 -1.26087e+05 3.16148e+04 -9.44719e+04 Temperature Pressure (bar) Constr. rmsd 3.02411e+02 -4.07268e+01 1.91898e-04 DD step 26585999 load imb.: force 19.2% Step Time Lambda 26586000 531720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09576e+03 1.21601e+04 2.47613e+01 6.19767e+01 -9.13447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46575e+04 -1.52003e+04 -1.25860e+05 3.09593e+04 -9.49006e+04 Temperature Pressure (bar) Constr. rmsd 2.96141e+02 2.37399e+01 1.96056e-04 DD step 26586499 load imb.: force 21.8% Step Time Lambda 26586500 531730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30524e+03 1.22919e+04 2.43058e+01 7.17797e+01 -9.09521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50793e+04 -1.52487e+04 -1.25587e+05 3.13182e+04 -9.42686e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 1.24041e+02 1.97557e-04 DD step 26586999 load imb.: force 21.3% Step Time Lambda 26587000 531740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02207e+03 1.22205e+04 2.63253e+01 6.92767e+01 -9.12437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46605e+04 -1.52593e+04 -1.25825e+05 3.14506e+04 -9.43747e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 1.28082e+01 1.90021e-04 DD step 26587499 load imb.: force 20.0% Step Time Lambda 26587500 531750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12571e+03 1.22735e+04 3.81037e+01 5.54420e+01 -9.10732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42869e+04 -1.52441e+04 -1.25112e+05 3.13451e+04 -9.37664e+04 Temperature Pressure (bar) Constr. rmsd 2.99831e+02 -4.96518e+01 2.02868e-04 DD step 26587999 load imb.: force 19.2% Step Time Lambda 26588000 531760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98094e+03 1.23579e+04 4.24875e+01 6.13579e+01 -9.09793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49831e+04 -1.52739e+04 -1.25794e+05 3.11819e+04 -9.46118e+04 Temperature Pressure (bar) Constr. rmsd 2.98270e+02 -2.38892e+01 1.94273e-04 DD step 26588499 load imb.: force 17.8% Step Time Lambda 26588500 531770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08029e+03 1.22093e+04 3.25013e+01 8.10939e+01 -9.16006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47489e+04 -1.52205e+04 -1.26167e+05 3.17411e+04 -9.44259e+04 Temperature Pressure (bar) Constr. rmsd 3.03619e+02 2.96383e+01 2.00322e-04 DD step 26588999 load imb.: force 21.0% Step Time Lambda 26589000 531780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16491e+03 1.20929e+04 2.59413e+01 5.05268e+01 -9.07328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51447e+04 -1.51207e+04 -1.25664e+05 3.19820e+04 -9.36819e+04 Temperature Pressure (bar) Constr. rmsd 3.05924e+02 1.42763e+02 2.00223e-04 DD step 26589499 load imb.: force 19.1% Step Time Lambda 26589500 531790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15496e+03 1.23188e+04 3.75442e+01 4.48349e+01 -9.10859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50585e+04 -1.52275e+04 -1.25816e+05 3.15015e+04 -9.43142e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 -9.66978e+00 2.09894e-04 DD step 26589999 load imb.: force 17.9% Step Time Lambda 26590000 531800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12899e+03 1.22457e+04 4.34259e+01 6.24260e+01 -9.09829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45540e+04 -1.52618e+04 -1.25318e+05 3.12500e+04 -9.40682e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 -3.48333e+01 1.91061e-04 DD step 26590499 load imb.: force 18.0% Step Time Lambda 26590500 531810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92398e+03 1.24191e+04 3.86325e+01 5.39117e+01 -9.05787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50720e+04 -1.53328e+04 -1.25548e+05 3.12124e+04 -9.43355e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 -2.08299e+01 1.89429e-04 DD step 26590999 load imb.: force 19.1% Step Time Lambda 26591000 531820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16299e+03 1.22711e+04 1.90108e+01 5.18886e+01 -9.11203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48617e+04 -1.52607e+04 -1.25738e+05 3.12823e+04 -9.44554e+04 Temperature Pressure (bar) Constr. rmsd 2.99230e+02 -4.16712e+01 1.89604e-04 DD step 26591499 load imb.: force 20.1% Step Time Lambda 26591500 531830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95728e+03 1.24176e+04 4.02934e+01 4.54436e+01 -9.11205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48225e+04 -1.53071e+04 -1.25789e+05 3.18187e+04 -9.39708e+04 Temperature Pressure (bar) Constr. rmsd 3.04361e+02 4.91866e+01 2.01163e-04 DD step 26591999 load imb.: force 19.0% Step Time Lambda 26592000 531840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23722e+03 1.22351e+04 2.78186e+01 4.74423e+01 -9.09564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49560e+04 -1.52929e+04 -1.25658e+05 3.14417e+04 -9.42161e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 9.24633e+01 1.99052e-04 DD step 26592499 load imb.: force 18.3% Step Time Lambda 26592500 531850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93085e+03 1.22883e+04 2.73796e+01 6.46403e+01 -9.07248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52201e+04 -1.53167e+04 -1.25950e+05 3.14053e+04 -9.45452e+04 Temperature Pressure (bar) Constr. rmsd 3.00407e+02 -1.10467e+02 1.94902e-04 DD step 26592999 load imb.: force 21.0% Step Time Lambda 26593000 531860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98719e+03 1.22825e+04 2.27202e+01 6.04021e+01 -9.09719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.52189e+04 -1.25742e+05 3.20194e+04 -9.37223e+04 Temperature Pressure (bar) Constr. rmsd 3.06281e+02 -4.77194e+01 2.08155e-04 DD step 26593499 load imb.: force 18.3% Step Time Lambda 26593500 531870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05501e+03 1.22544e+04 3.47176e+01 4.78665e+01 -9.15996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49339e+04 -1.52871e+04 -1.26429e+05 3.14928e+04 -9.49358e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 2.24250e+01 1.89776e-04 DD step 26593999 load imb.: force 20.5% Step Time Lambda 26594000 531880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02975e+03 1.21784e+04 2.86953e+01 5.78312e+01 -9.07013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44114e+04 -1.52151e+04 -1.25033e+05 3.10964e+04 -9.39368e+04 Temperature Pressure (bar) Constr. rmsd 2.97452e+02 -9.85389e+01 1.87533e-04 DD step 26594499 load imb.: force 22.5% Step Time Lambda 26594500 531890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04129e+03 1.22005e+04 4.23067e+01 6.19637e+01 -9.10016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49882e+04 -1.51589e+04 -1.25803e+05 3.17014e+04 -9.41012e+04 Temperature Pressure (bar) Constr. rmsd 3.03240e+02 3.90356e+01 2.01498e-04 DD step 26594999 load imb.: force 18.1% Step Time Lambda 26595000 531900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07928e+03 1.19976e+04 3.75207e+01 5.37760e+01 -9.14327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40102e+04 -1.51104e+04 -1.25385e+05 3.16217e+04 -9.37634e+04 Temperature Pressure (bar) Constr. rmsd 3.02477e+02 4.16751e+00 1.98622e-04 DD step 26595499 load imb.: force 21.7% Step Time Lambda 26595500 531910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95055e+03 1.21144e+04 2.34463e+01 4.58657e+01 -9.11714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44870e+04 -1.52899e+04 -1.25814e+05 3.12596e+04 -9.45545e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 2.17030e+01 1.85632e-04 DD step 26595999 load imb.: force 19.2% Step Time Lambda 26596000 531920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09409e+03 1.21567e+04 3.41205e+01 5.53390e+01 -9.12400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45825e+04 -1.52580e+04 -1.25740e+05 3.15423e+04 -9.41979e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 -4.50715e+01 1.92304e-04 DD step 26596499 load imb.: force 20.4% Step Time Lambda 26596500 531930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02682e+03 1.22199e+04 2.06434e+01 4.60105e+01 -9.16738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46306e+04 -1.51467e+04 -1.26138e+05 3.13826e+04 -9.47552e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 4.56936e+01 2.10308e-04 DD step 26596999 load imb.: force 18.8% Step Time Lambda 26597000 531940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20456e+03 1.23376e+04 3.11705e+01 6.51234e+01 -9.11420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55050e+04 -1.54577e+04 -1.26466e+05 3.20725e+04 -9.43938e+04 Temperature Pressure (bar) Constr. rmsd 3.06789e+02 6.56089e+01 1.97707e-04 DD step 26597499 load imb.: force 22.4% Step Time Lambda 26597500 531950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18208e+03 1.23267e+04 2.31983e+01 4.43436e+01 -9.13823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49344e+04 -1.52980e+04 -1.26038e+05 3.13129e+04 -9.47255e+04 Temperature Pressure (bar) Constr. rmsd 2.99523e+02 -3.85118e+01 2.04915e-04 DD step 26597999 load imb.: force 17.9% Step Time Lambda 26598000 531960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09349e+03 1.20443e+04 2.47845e+01 5.55838e+01 -9.10805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37254e+04 -1.52045e+04 -1.24792e+05 3.13315e+04 -9.34607e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 -7.64883e+01 2.02755e-04 Writing checkpoint, step 26598360 at Fri Nov 28 06:17:35 2014 DD step 26598499 load imb.: force 19.4% Step Time Lambda 26598500 531970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07532e+03 1.22093e+04 2.13791e+01 6.51608e+01 -9.09898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49767e+04 -1.52927e+04 -1.25888e+05 3.11449e+04 -9.47432e+04 Temperature Pressure (bar) Constr. rmsd 2.97916e+02 -4.20784e+01 1.98390e-04 DD step 26598999 load imb.: force 19.0% Step Time Lambda 26599000 531980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13567e+03 1.21484e+04 3.63493e+01 6.93984e+01 -9.12645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47187e+04 -1.52442e+04 -1.25838e+05 3.16625e+04 -9.41750e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 -8.51847e+00 1.92936e-04 DD step 26599499 load imb.: force 21.3% Step Time Lambda 26599500 531990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17091e+03 1.25013e+04 2.94668e+01 6.43771e+01 -9.12754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50128e+04 -1.53714e+04 -1.25894e+05 3.10516e+04 -9.48420e+04 Temperature Pressure (bar) Constr. rmsd 2.97024e+02 4.09014e+01 2.01422e-04 DD step 26599999 load imb.: force 21.2% Step Time Lambda 26600000 532000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02708e+03 1.20568e+04 2.61621e+01 5.77822e+01 -9.08456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41420e+04 -1.51615e+04 -1.24981e+05 3.11668e+04 -9.38145e+04 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 1.79436e+01 1.82678e-04 DD step 26600499 load imb.: force 19.4% Step Time Lambda 26600500 532010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23827e+03 1.23538e+04 2.42915e+01 4.74451e+01 -9.11659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46304e+04 -1.51640e+04 -1.25297e+05 3.10417e+04 -9.42549e+04 Temperature Pressure (bar) Constr. rmsd 2.96929e+02 6.84593e+01 1.96078e-04 DD step 26600999 load imb.: force 22.2% Step Time Lambda 26601000 532020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05710e+03 1.23654e+04 4.27826e+01 8.12803e+01 -9.12805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45116e+04 -1.51972e+04 -1.25443e+05 3.11216e+04 -9.43210e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 -7.87914e+01 1.89083e-04 DD step 26601499 load imb.: force 19.2% Step Time Lambda 26601500 532030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16728e+03 1.22997e+04 3.16203e+01 9.22234e+01 -9.12815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49048e+04 -1.52615e+04 -1.25857e+05 3.14743e+04 -9.43826e+04 Temperature Pressure (bar) Constr. rmsd 3.01067e+02 6.67462e+01 2.01109e-04 DD step 26601999 load imb.: force 21.4% Step Time Lambda 26602000 532040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03915e+03 1.22400e+04 2.33445e+01 9.24078e+01 -9.10357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52843e+04 -1.52392e+04 -1.26164e+05 3.12201e+04 -9.49442e+04 Temperature Pressure (bar) Constr. rmsd 2.98636e+02 8.23974e+01 1.85916e-04 DD step 26602499 load imb.: force 25.6% Step Time Lambda 26602500 532050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97898e+03 1.24604e+04 1.85723e+01 7.40071e+01 -9.19566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53941e+04 -1.53220e+04 -1.27141e+05 3.16842e+04 -9.54566e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 -5.18763e+01 1.93102e-04 DD step 26602999 load imb.: force 23.3% Step Time Lambda 26603000 532060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04952e+03 1.21445e+04 2.69523e+01 6.55562e+01 -9.11908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47210e+04 -1.53064e+04 -1.25932e+05 3.14180e+04 -9.45137e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 -1.18956e+00 1.93418e-04 DD step 26603499 load imb.: force 20.3% Step Time Lambda 26603500 532070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25392e+03 1.21697e+04 1.85293e+01 7.90489e+01 -9.15328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48882e+04 -1.53779e+04 -1.26278e+05 3.15756e+04 -9.47022e+04 Temperature Pressure (bar) Constr. rmsd 3.02036e+02 4.27715e+01 1.94408e-04 DD step 26603999 load imb.: force 21.5% Step Time Lambda 26604000 532080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30889e+03 1.21259e+04 1.82682e+01 3.56778e+01 -9.12871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45570e+04 -1.51012e+04 -1.25456e+05 3.13119e+04 -9.41446e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 -5.74016e+01 1.96736e-04 DD step 26604499 load imb.: force 24.4% Step Time Lambda 26604500 532090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10298e+03 1.20151e+04 3.16283e+01 5.09523e+01 -9.16414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45381e+04 -1.51769e+04 -1.26156e+05 3.12672e+04 -9.48885e+04 Temperature Pressure (bar) Constr. rmsd 2.99086e+02 2.81107e+01 1.86593e-04 DD step 26604999 load imb.: force 20.8% Step Time Lambda 26605000 532100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33670e+03 1.24251e+04 3.44000e+01 6.01355e+01 -9.16748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44911e+04 -1.52819e+04 -1.25592e+05 3.15601e+04 -9.40315e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 2.06948e+01 1.96284e-04 DD step 26605499 load imb.: force 17.9% Step Time Lambda 26605500 532110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10291e+03 1.25154e+04 2.59065e+01 4.38319e+01 -9.14641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47220e+04 -1.53019e+04 -1.25800e+05 3.12970e+04 -9.45030e+04 Temperature Pressure (bar) Constr. rmsd 2.99371e+02 7.24260e+01 2.00171e-04 DD step 26605999 load imb.: force 21.0% Step Time Lambda 26606000 532120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01890e+03 1.21594e+04 2.15151e+01 4.97236e+01 -9.11425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50066e+04 -1.52634e+04 -1.26163e+05 3.16983e+04 -9.44647e+04 Temperature Pressure (bar) Constr. rmsd 3.03210e+02 2.02124e+01 1.99799e-04 DD step 26606499 load imb.: force 22.2% Step Time Lambda 26606500 532130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98008e+03 1.22452e+04 3.32779e+01 6.86842e+01 -9.12889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48664e+04 -1.52262e+04 -1.26054e+05 3.09353e+04 -9.51189e+04 Temperature Pressure (bar) Constr. rmsd 2.95911e+02 1.06063e+02 1.94821e-04 DD step 26606999 load imb.: force 20.9% Step Time Lambda 26607000 532140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96728e+03 1.21062e+04 2.50398e+01 7.73856e+01 -9.08904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43779e+04 -1.50648e+04 -1.25157e+05 3.12376e+04 -9.39196e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 8.98209e+00 1.89801e-04 DD step 26607499 load imb.: force 23.7% Step Time Lambda 26607500 532150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15830e+03 1.20742e+04 4.75832e+01 5.69538e+01 -9.08587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46383e+04 -1.51807e+04 -1.25341e+05 3.13729e+04 -9.39677e+04 Temperature Pressure (bar) Constr. rmsd 3.00097e+02 1.43673e+02 1.92160e-04 DD step 26607999 load imb.: force 20.0% Step Time Lambda 26608000 532160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00399e+03 1.22569e+04 3.35471e+01 5.95282e+01 -9.12225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44223e+04 -1.51971e+04 -1.25488e+05 3.11016e+04 -9.43864e+04 Temperature Pressure (bar) Constr. rmsd 2.97502e+02 -7.56936e+01 1.80414e-04 DD step 26608499 load imb.: force 20.4% Step Time Lambda 26608500 532170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97631e+03 1.23113e+04 3.17136e+01 6.02454e+01 -9.08645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52916e+04 -1.52673e+04 -1.26044e+05 3.13093e+04 -9.47345e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 6.16408e+01 1.98023e-04 DD step 26608999 load imb.: force 18.4% Step Time Lambda 26609000 532180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03366e+03 1.20907e+04 3.13367e+01 7.42211e+01 -9.08382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43815e+04 -1.52118e+04 -1.25202e+05 3.12535e+04 -9.39481e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 4.48062e+01 1.93266e-04 DD step 26609499 load imb.: force 19.0% Step Time Lambda 26609500 532190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06610e+03 1.21037e+04 3.24606e+01 6.68803e+01 -9.13248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44061e+04 -1.51313e+04 -1.25593e+05 3.12414e+04 -9.43516e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 -2.32815e+01 2.00817e-04 DD step 26609999 load imb.: force 17.9% Step Time Lambda 26610000 532200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11075e+03 1.21668e+04 3.01431e+01 5.25376e+01 -9.11964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50196e+04 -1.52933e+04 -1.26149e+05 3.15946e+04 -9.45546e+04 Temperature Pressure (bar) Constr. rmsd 3.02218e+02 -1.20718e+01 1.98000e-04 DD step 26610499 load imb.: force 19.1% Step Time Lambda 26610500 532210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92326e+03 1.23528e+04 2.71000e+01 5.00297e+01 -9.08295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50411e+04 -1.54064e+04 -1.25924e+05 3.11771e+04 -9.47468e+04 Temperature Pressure (bar) Constr. rmsd 2.98224e+02 -6.25171e+01 1.89959e-04 DD step 26610999 load imb.: force 19.2% Step Time Lambda 26611000 532220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15612e+03 1.22261e+04 2.12117e+01 6.23733e+01 -9.06923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45277e+04 -1.52080e+04 -1.24962e+05 3.14776e+04 -9.34847e+04 Temperature Pressure (bar) Constr. rmsd 3.01099e+02 -5.99198e+01 1.87615e-04 DD step 26611499 load imb.: force 18.3% Step Time Lambda 26611500 532230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15994e+03 1.20823e+04 4.01528e+01 5.05320e+01 -9.14605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50080e+04 -1.51731e+04 -1.26309e+05 3.20252e+04 -9.42835e+04 Temperature Pressure (bar) Constr. rmsd 3.06337e+02 1.19532e+02 1.94863e-04 DD step 26611999 load imb.: force 21.6% Step Time Lambda 26612000 532240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15161e+03 1.24371e+04 2.30394e+01 5.87520e+01 -9.13431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40402e+04 -1.53216e+04 -1.25034e+05 3.22625e+04 -9.27719e+04 Temperature Pressure (bar) Constr. rmsd 3.08606e+02 -9.67524e+01 2.06973e-04 DD step 26612499 load imb.: force 20.9% Step Time Lambda 26612500 532250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22901e+03 1.24545e+04 3.40060e+01 7.01124e+01 -9.14028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56241e+04 -1.54507e+04 -1.26690e+05 3.14686e+04 -9.52213e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 2.56312e+01 1.97719e-04 DD step 26612999 load imb.: force 19.8% Step Time Lambda 26613000 532260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08151e+03 1.23748e+04 2.84871e+01 6.72268e+01 -9.08314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48894e+04 -1.53772e+04 -1.25546e+05 3.10288e+04 -9.45173e+04 Temperature Pressure (bar) Constr. rmsd 2.96805e+02 -7.23665e-01 1.79736e-04 DD step 26613499 load imb.: force 19.8% Step Time Lambda 26613500 532270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12932e+03 1.24018e+04 2.94305e+01 4.38729e+01 -9.13789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47222e+04 -1.52645e+04 -1.25761e+05 3.15021e+04 -9.42591e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 -9.02236e+00 2.14352e-04 DD step 26613999 load imb.: force 19.5% Step Time Lambda 26614000 532280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86558e+03 1.24198e+04 3.13874e+01 5.40843e+01 -9.08072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51303e+04 -1.53596e+04 -1.25926e+05 3.17754e+04 -9.41508e+04 Temperature Pressure (bar) Constr. rmsd 3.03948e+02 4.27388e+01 2.04798e-04 DD step 26614499 load imb.: force 18.7% Step Time Lambda 26614500 532290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24628e+03 1.21684e+04 2.89835e+01 6.48343e+01 -9.12895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44613e+04 -1.51732e+04 -1.25415e+05 3.11632e+04 -9.42523e+04 Temperature Pressure (bar) Constr. rmsd 2.98091e+02 2.00186e+01 2.04218e-04 DD step 26614999 load imb.: force 19.3% Step Time Lambda 26615000 532300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02187e+03 1.22547e+04 3.26116e+01 4.97334e+01 -9.08702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45224e+04 -1.50539e+04 -1.25088e+05 3.15537e+04 -9.35340e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 -2.43625e+01 1.97188e-04 DD step 26615499 load imb.: force 20.1% Step Time Lambda 26615500 532310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13723e+03 1.23726e+04 4.50675e+01 6.96543e+01 -9.15693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41991e+04 -1.52314e+04 -1.25375e+05 3.13773e+04 -9.39979e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 -4.22753e+01 1.99805e-04 DD step 26615999 load imb.: force 19.9% Step Time Lambda 26616000 532320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93329e+03 1.22103e+04 3.47551e+01 7.52495e+01 -9.10297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43715e+04 -1.51635e+04 -1.25311e+05 3.15855e+04 -9.37254e+04 Temperature Pressure (bar) Constr. rmsd 3.02131e+02 1.18802e+01 1.91703e-04 DD step 26616499 load imb.: force 18.2% Step Time Lambda 26616500 532330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11385e+03 1.23694e+04 3.08249e+01 8.54761e+01 -9.18834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45775e+04 -1.52911e+04 -1.26152e+05 3.13740e+04 -9.47784e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 -5.00340e+01 1.99034e-04 DD step 26616999 load imb.: force 22.5% Step Time Lambda 26617000 532340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06782e+03 1.23693e+04 2.70971e+01 7.55072e+01 -9.09818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53349e+04 -1.55352e+04 -1.26312e+05 3.10992e+04 -9.52130e+04 Temperature Pressure (bar) Constr. rmsd 2.97479e+02 1.20357e+02 2.08490e-04 DD step 26617499 load imb.: force 23.6% Step Time Lambda 26617500 532350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02512e+03 1.23321e+04 1.69428e+01 5.56646e+01 -9.12224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52956e+04 -1.53552e+04 -1.26443e+05 3.12139e+04 -9.52295e+04 Temperature Pressure (bar) Constr. rmsd 2.98576e+02 5.86163e+01 1.90202e-04 DD step 26617999 load imb.: force 22.7% Step Time Lambda 26618000 532360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93514e+03 1.21681e+04 3.30912e+01 5.41239e+01 -9.14432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41282e+04 -1.51616e+04 -1.25543e+05 3.11480e+04 -9.43946e+04 Temperature Pressure (bar) Constr. rmsd 2.97946e+02 -1.27017e+02 2.04102e-04 DD step 26618499 load imb.: force 18.7% Step Time Lambda 26618500 532370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05014e+03 1.21721e+04 1.83374e+01 5.32776e+01 -9.13204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48964e+04 -1.52550e+04 -1.26178e+05 3.12691e+04 -9.49087e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 7.43323e+01 1.94505e-04 DD step 26618999 load imb.: force 19.6% Step Time Lambda 26619000 532380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10991e+03 1.22512e+04 3.01928e+01 5.51650e+01 -9.12624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50336e+04 -1.53568e+04 -1.26206e+05 3.14242e+04 -9.47821e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 -9.48208e+00 1.95993e-04 DD step 26619499 load imb.: force 20.7% Step Time Lambda 26619500 532390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03778e+03 1.22521e+04 4.04695e+01 5.96181e+01 -9.09860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47392e+04 -1.51698e+04 -1.25505e+05 3.11259e+04 -9.43791e+04 Temperature Pressure (bar) Constr. rmsd 2.97734e+02 -6.58777e+01 2.10328e-04 DD step 26619999 load imb.: force 19.4% Step Time Lambda 26620000 532400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11793e+03 1.22542e+04 3.09626e+01 6.39063e+01 -9.07277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52142e+04 -1.53666e+04 -1.25842e+05 3.12811e+04 -9.45605e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 2.76292e+01 1.99763e-04 DD step 26620499 load imb.: force 20.8% Step Time Lambda 26620500 532410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00772e+03 1.22283e+04 3.12259e+01 6.15831e+01 -9.11384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48024e+04 -1.52659e+04 -1.25878e+05 3.16535e+04 -9.42243e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 2.51586e+01 2.03363e-04 DD step 26620999 load imb.: force 23.9% Step Time Lambda 26621000 532420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07471e+03 1.22964e+04 3.13817e+01 5.97761e+01 -9.13160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45749e+04 -1.53253e+04 -1.25754e+05 3.15806e+04 -9.41734e+04 Temperature Pressure (bar) Constr. rmsd 3.02084e+02 5.26347e+00 1.99472e-04 DD step 26621499 load imb.: force 19.5% Step Time Lambda 26621500 532430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97624e+03 1.24112e+04 2.63340e+01 6.73228e+01 -9.05536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51350e+04 -1.52877e+04 -1.25495e+05 3.15186e+04 -9.39767e+04 Temperature Pressure (bar) Constr. rmsd 3.01491e+02 -4.12871e+01 1.94341e-04 DD step 26621999 load imb.: force 22.9% Step Time Lambda 26622000 532440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98984e+03 1.20884e+04 2.97494e+01 4.20372e+01 -9.12470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41241e+04 -1.50440e+04 -1.25265e+05 3.15148e+04 -9.37502e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 2.22131e+01 1.99665e-04 DD step 26622499 load imb.: force 20.0% Step Time Lambda 26622500 532450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16574e+03 1.21597e+04 3.71523e+01 6.62053e+01 -9.11196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50285e+04 -1.53400e+04 -1.26059e+05 3.14891e+04 -9.45702e+04 Temperature Pressure (bar) Constr. rmsd 3.01209e+02 -3.18285e+01 2.05042e-04 DD step 26622999 load imb.: force 23.2% Step Time Lambda 26623000 532460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17644e+03 1.21907e+04 1.86639e+01 5.54343e+01 -9.16573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47890e+04 -1.53020e+04 -1.26307e+05 3.14020e+04 -9.49051e+04 Temperature Pressure (bar) Constr. rmsd 3.00375e+02 -2.52177e+01 1.96236e-04 DD step 26623499 load imb.: force 24.7% Step Time Lambda 26623500 532470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09518e+03 1.23442e+04 3.33751e+01 7.59994e+01 -9.06748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50240e+04 -1.52910e+04 -1.25441e+05 3.15022e+04 -9.39389e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 -2.49624e+01 1.98933e-04 DD step 26623999 load imb.: force 19.3% Step Time Lambda 26624000 532480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12287e+03 1.23951e+04 2.79902e+01 5.83323e+01 -9.06680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51008e+04 -1.53344e+04 -1.25499e+05 3.11283e+04 -9.43706e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 1.76304e+01 1.97364e-04 DD step 26624499 load imb.: force 21.2% Step Time Lambda 26624500 532490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91096e+03 1.23171e+04 3.29956e+01 7.25197e+01 -9.14705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50879e+04 -1.53320e+04 -1.26557e+05 3.17636e+04 -9.47931e+04 Temperature Pressure (bar) Constr. rmsd 3.03834e+02 -1.54178e+01 2.05463e-04 DD step 26624999 load imb.: force 20.8% Step Time Lambda 26625000 532500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21519e+03 1.21223e+04 3.72361e+01 6.15441e+01 -9.12467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35618e+04 -1.52123e+04 -1.24585e+05 3.17066e+04 -9.28780e+04 Temperature Pressure (bar) Constr. rmsd 3.03289e+02 2.50756e+01 1.94842e-04 DD step 26625499 load imb.: force 21.4% Step Time Lambda 26625500 532510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07174e+03 1.21357e+04 3.93336e+01 6.65576e+01 -9.08372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46829e+04 -1.53221e+04 -1.25529e+05 3.11949e+04 -9.43340e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 -1.40263e+01 1.91058e-04 DD step 26625999 load imb.: force 23.8% Step Time Lambda 26626000 532520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01389e+03 1.21508e+04 4.26010e+01 5.74015e+01 -9.13160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38781e+04 -1.51162e+04 -1.25046e+05 3.15971e+04 -9.34484e+04 Temperature Pressure (bar) Constr. rmsd 3.02242e+02 -2.61222e+01 1.89190e-04 DD step 26626499 load imb.: force 19.3% Step Time Lambda 26626500 532530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18736e+03 1.23056e+04 2.39546e+01 5.42244e+01 -9.10666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51932e+04 -1.53418e+04 -1.26030e+05 3.17174e+04 -9.43130e+04 Temperature Pressure (bar) Constr. rmsd 3.03393e+02 5.47912e+01 1.97025e-04 DD step 26626999 load imb.: force 23.0% Step Time Lambda 26627000 532540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99161e+03 1.21179e+04 4.10845e+01 7.01170e+01 -9.09896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46190e+04 -1.51842e+04 -1.25572e+05 3.15567e+04 -9.40154e+04 Temperature Pressure (bar) Constr. rmsd 3.01855e+02 -5.76086e+01 1.97555e-04 DD step 26627499 load imb.: force 20.3% Step Time Lambda 26627500 532550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09732e+03 1.21744e+04 3.32808e+01 5.38583e+01 -9.10318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48523e+04 -1.52011e+04 -1.25726e+05 3.13636e+04 -9.43627e+04 Temperature Pressure (bar) Constr. rmsd 3.00008e+02 7.46671e+01 1.87416e-04 DD step 26627999 load imb.: force 20.9% Step Time Lambda 26628000 532560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12526e+03 1.20806e+04 3.53444e+01 5.98277e+01 -9.12176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43668e+04 -1.52487e+04 -1.25532e+05 3.13035e+04 -9.42286e+04 Temperature Pressure (bar) Constr. rmsd 2.99434e+02 -1.97965e+01 1.86612e-04 DD step 26628499 load imb.: force 18.2% Step Time Lambda 26628500 532570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17808e+03 1.21216e+04 2.40052e+01 4.96658e+01 -9.13624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40286e+04 -1.51752e+04 -1.25193e+05 3.16800e+04 -9.35129e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 -7.34362e+01 1.89981e-04 DD step 26628999 load imb.: force 20.7% Step Time Lambda 26629000 532580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04239e+03 1.22851e+04 3.42615e+01 4.60035e+01 -9.08455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48871e+04 -1.52144e+04 -1.25539e+05 3.13392e+04 -9.42001e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 6.65857e+00 2.00349e-04 DD step 26629499 load imb.: force 20.3% Step Time Lambda 26629500 532590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30583e+03 1.21591e+04 2.97808e+01 4.95653e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43149e+04 -1.52931e+04 -1.25254e+05 3.18254e+04 -9.34288e+04 Temperature Pressure (bar) Constr. rmsd 3.04426e+02 -6.29892e+00 2.11971e-04 DD step 26629999 load imb.: force 16.2% Step Time Lambda 26630000 532600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31266e+03 1.22323e+04 4.97224e+01 8.08817e+01 -9.17967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49379e+04 -1.52803e+04 -1.26339e+05 3.16189e+04 -9.47205e+04 Temperature Pressure (bar) Constr. rmsd 3.02450e+02 -6.70057e+01 1.99434e-04 DD step 26630499 load imb.: force 19.3% Step Time Lambda 26630500 532610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89125e+03 1.21487e+04 2.32029e+01 5.73522e+01 -9.11194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48372e+04 -1.52153e+04 -1.26051e+05 3.09813e+04 -9.50702e+04 Temperature Pressure (bar) Constr. rmsd 2.96351e+02 -4.19642e+01 1.88047e-04 DD step 26630999 load imb.: force 22.7% Step Time Lambda 26631000 532620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03404e+03 1.23694e+04 3.18351e+01 3.82630e+01 -9.12873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50978e+04 -1.52171e+04 -1.26129e+05 3.15577e+04 -9.45710e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 -6.86920e+01 1.99840e-04 DD step 26631499 load imb.: force 18.2% Step Time Lambda 26631500 532630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08597e+03 1.24490e+04 2.31567e+01 5.56781e+01 -9.11822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53413e+04 -1.53082e+04 -1.26218e+05 3.14801e+04 -9.47379e+04 Temperature Pressure (bar) Constr. rmsd 3.01122e+02 2.41357e+01 2.04562e-04 DD step 26631999 load imb.: force 18.6% Step Time Lambda 26632000 532640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90344e+03 1.23828e+04 2.99280e+01 7.26114e+01 -9.12626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46584e+04 -1.52261e+04 -1.25758e+05 3.12031e+04 -9.45553e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 -4.82355e+01 2.06295e-04 DD step 26632499 load imb.: force 16.9% Step Time Lambda 26632500 532650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08559e+03 1.22643e+04 2.46966e+01 6.56483e+01 -9.08796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45201e+04 -1.51755e+04 -1.25135e+05 3.16733e+04 -9.34618e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 1.09669e+02 2.05478e-04 DD step 26632999 load imb.: force 19.9% Step Time Lambda 26633000 532660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13512e+03 1.25096e+04 4.00354e+01 6.71796e+01 -9.08125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52411e+04 -1.54526e+04 -1.25754e+05 3.11912e+04 -9.45630e+04 Temperature Pressure (bar) Constr. rmsd 2.98359e+02 -4.83293e+01 1.96116e-04 DD step 26633499 load imb.: force 23.5% Step Time Lambda 26633500 532670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07281e+03 1.21487e+04 3.74638e+01 6.03613e+01 -9.06743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42982e+04 -1.51467e+04 -1.24800e+05 3.11162e+04 -9.36837e+04 Temperature Pressure (bar) Constr. rmsd 2.97641e+02 1.72788e+01 1.97928e-04 DD step 26633999 load imb.: force 21.2% Step Time Lambda 26634000 532680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03757e+03 1.22676e+04 1.97987e+01 8.41418e+01 -9.04991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46241e+04 -1.52960e+04 -1.25010e+05 3.16609e+04 -9.33492e+04 Temperature Pressure (bar) Constr. rmsd 3.02852e+02 -8.29636e+00 1.82068e-04 DD step 26634499 load imb.: force 21.6% Step Time Lambda 26634500 532690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04768e+03 1.21580e+04 2.79247e+01 5.49881e+01 -9.03426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46394e+04 -1.53317e+04 -1.25025e+05 3.18569e+04 -9.31682e+04 Temperature Pressure (bar) Constr. rmsd 3.04727e+02 -1.47492e+01 1.95139e-04 DD step 26634999 load imb.: force 19.9% Step Time Lambda 26635000 532700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00435e+03 1.19434e+04 2.87747e+01 5.14257e+01 -9.05157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40383e+04 -1.51296e+04 -1.24656e+05 3.19441e+04 -9.27115e+04 Temperature Pressure (bar) Constr. rmsd 3.05560e+02 3.78582e+01 2.09481e-04 DD step 26635499 load imb.: force 18.1% Step Time Lambda 26635500 532710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01334e+03 1.20531e+04 4.56407e+01 7.14684e+01 -9.07749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54759e+04 -1.52951e+04 -1.26362e+05 3.14841e+04 -9.48782e+04 Temperature Pressure (bar) Constr. rmsd 3.01161e+02 -1.66395e+01 2.01130e-04 DD step 26635999 load imb.: force 21.3% Step Time Lambda 26636000 532720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22910e+03 1.22700e+04 2.41867e+01 4.17152e+01 -9.09572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49926e+04 -1.54428e+04 -1.25828e+05 3.13588e+04 -9.44688e+04 Temperature Pressure (bar) Constr. rmsd 2.99962e+02 7.64691e+01 1.98766e-04 DD step 26636499 load imb.: force 22.5% Step Time Lambda 26636500 532730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10556e+03 1.23222e+04 2.40643e+01 6.48852e+01 -9.12077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45533e+04 -1.53156e+04 -1.25560e+05 3.15307e+04 -9.40291e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 -8.71786e+01 1.96302e-04 DD step 26636999 load imb.: force 19.7% Step Time Lambda 26637000 532740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05676e+03 1.21410e+04 5.19489e+01 6.66744e+01 -9.10144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46962e+04 -1.53590e+04 -1.25753e+05 3.15728e+04 -9.41805e+04 Temperature Pressure (bar) Constr. rmsd 3.02009e+02 -5.43952e+01 1.95140e-04 DD step 26637499 load imb.: force 22.1% Step Time Lambda 26637500 532750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98957e+03 1.22423e+04 2.75484e+01 8.02777e+01 -9.11646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43212e+04 -1.51848e+04 -1.25331e+05 3.17749e+04 -9.35561e+04 Temperature Pressure (bar) Constr. rmsd 3.03942e+02 -4.30871e+01 2.03972e-04 DD step 26637999 load imb.: force 21.8% Step Time Lambda 26638000 532760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25312e+03 1.24792e+04 3.93532e+01 6.08434e+01 -9.14810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52682e+04 -1.53801e+04 -1.26297e+05 3.15864e+04 -9.47105e+04 Temperature Pressure (bar) Constr. rmsd 3.02139e+02 6.85856e+00 1.95498e-04 DD step 26638499 load imb.: force 21.7% Step Time Lambda 26638500 532770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98832e+03 1.22927e+04 2.80298e+01 4.96177e+01 -9.10112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51075e+04 -1.51985e+04 -1.25959e+05 3.15154e+04 -9.44432e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 8.53948e+01 1.89070e-04 DD step 26638999 load imb.: force 19.1% Step Time Lambda 26639000 532780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02427e+03 1.23120e+04 2.51612e+01 4.95160e+01 -9.13891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53579e+04 -1.53690e+04 -1.26705e+05 3.08283e+04 -9.58767e+04 Temperature Pressure (bar) Constr. rmsd 2.94888e+02 -3.34601e+01 1.90431e-04 DD step 26639499 load imb.: force 19.5% Step Time Lambda 26639500 532790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97716e+03 1.18622e+04 2.21716e+01 8.99535e+01 -9.10261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41611e+04 -1.51276e+04 -1.25363e+05 3.12079e+04 -9.41553e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 -8.74957e+01 1.87104e-04 DD step 26639999 load imb.: force 18.0% Step Time Lambda 26640000 532800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10613e+03 1.22353e+04 2.25208e+01 7.47557e+01 -9.11676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47543e+04 -1.52768e+04 -1.25760e+05 3.14187e+04 -9.43413e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 9.97279e+01 1.97392e-04 DD step 26640499 load imb.: force 22.2% Step Time Lambda 26640500 532810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95723e+03 1.23682e+04 3.34517e+01 6.25530e+01 -9.10731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49078e+04 -1.52203e+04 -1.25780e+05 3.15603e+04 -9.42195e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 -6.63956e+01 2.04386e-04 DD step 26640999 load imb.: force 22.7% Step Time Lambda 26641000 532820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08090e+03 1.23029e+04 4.54135e+01 6.92830e+01 -9.07062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49760e+04 -1.51997e+04 -1.25383e+05 3.11609e+04 -9.42225e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 -4.67621e+01 1.98010e-04 DD step 26641499 load imb.: force 22.6% Step Time Lambda 26641500 532830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10513e+03 1.23877e+04 1.84841e+01 5.86769e+01 -9.08532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55265e+04 -1.53707e+04 -1.26180e+05 3.11681e+04 -9.50124e+04 Temperature Pressure (bar) Constr. rmsd 2.98138e+02 -1.77143e+01 2.03030e-04 DD step 26641999 load imb.: force 22.0% Step Time Lambda 26642000 532840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07754e+03 1.21588e+04 3.21260e+01 6.31085e+01 -9.09409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47942e+04 -1.51706e+04 -1.25574e+05 3.11932e+04 -9.43810e+04 Temperature Pressure (bar) Constr. rmsd 2.98378e+02 -3.90805e+01 1.81544e-04 DD step 26642499 load imb.: force 21.2% Step Time Lambda 26642500 532850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04137e+03 1.22995e+04 2.35429e+01 4.36153e+01 -9.05405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43441e+04 -1.52490e+04 -1.24726e+05 3.10534e+04 -9.36721e+04 Temperature Pressure (bar) Constr. rmsd 2.97041e+02 -4.38006e+01 1.93013e-04 DD step 26642999 load imb.: force 18.2% Step Time Lambda 26643000 532860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26177e+03 1.23079e+04 2.87650e+01 5.09241e+01 -9.14512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50706e+04 -1.53049e+04 -1.26177e+05 3.17987e+04 -9.43787e+04 Temperature Pressure (bar) Constr. rmsd 3.04170e+02 2.63539e+01 1.98923e-04 DD step 26643499 load imb.: force 20.5% Step Time Lambda 26643500 532870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13060e+03 1.23468e+04 3.60511e+01 7.03309e+01 -9.12622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40563e+04 -1.51865e+04 -1.24921e+05 3.11692e+04 -9.37520e+04 Temperature Pressure (bar) Constr. rmsd 2.98148e+02 -8.73108e+01 2.00328e-04 DD step 26643999 load imb.: force 20.1% Step Time Lambda 26644000 532880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06388e+03 1.22808e+04 2.39884e+01 7.26119e+01 -9.12287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46411e+04 -1.53111e+04 -1.25740e+05 3.10258e+04 -9.47138e+04 Temperature Pressure (bar) Constr. rmsd 2.96777e+02 -7.09495e+01 1.89574e-04 DD step 26644499 load imb.: force 24.3% Step Time Lambda 26644500 532890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15589e+03 1.21306e+04 2.98460e+01 6.52052e+01 -9.11146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45923e+04 -1.51713e+04 -1.25497e+05 3.13153e+04 -9.41813e+04 Temperature Pressure (bar) Constr. rmsd 2.99547e+02 5.80230e+01 1.87394e-04 DD step 26644999 load imb.: force 17.7% Step Time Lambda 26645000 532900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81041e+03 1.23602e+04 2.56847e+01 7.02436e+01 -9.09720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51268e+04 -1.51229e+04 -1.25955e+05 3.09861e+04 -9.49691e+04 Temperature Pressure (bar) Constr. rmsd 2.96397e+02 1.26988e+01 2.01043e-04 DD step 26645499 load imb.: force 22.9% Step Time Lambda 26645500 532910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05543e+03 1.21267e+04 3.73324e+01 5.11535e+01 -9.14298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47933e+04 -1.51184e+04 -1.26071e+05 3.18087e+04 -9.42622e+04 Temperature Pressure (bar) Constr. rmsd 3.04266e+02 2.18319e+01 2.04312e-04 DD step 26645999 load imb.: force 22.0% Step Time Lambda 26646000 532920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05805e+03 1.24448e+04 4.67081e+01 4.21918e+01 -9.09445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51319e+04 -1.52332e+04 -1.25718e+05 3.08877e+04 -9.48302e+04 Temperature Pressure (bar) Constr. rmsd 2.95456e+02 5.52211e+01 2.00570e-04 DD step 26646499 load imb.: force 21.8% Step Time Lambda 26646500 532930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15533e+03 1.22016e+04 3.63902e+01 4.93449e+01 -9.11426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49086e+04 -1.52303e+04 -1.25839e+05 3.14742e+04 -9.43646e+04 Temperature Pressure (bar) Constr. rmsd 3.01066e+02 7.52619e+01 1.96128e-04 DD step 26646999 load imb.: force 25.8% Step Time Lambda 26647000 532940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99041e+03 1.23004e+04 3.41042e+01 4.89379e+01 -9.08239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47956e+04 -1.52762e+04 -1.25522e+05 3.16719e+04 -9.38499e+04 Temperature Pressure (bar) Constr. rmsd 3.02957e+02 2.14655e+01 1.93902e-04 DD step 26647499 load imb.: force 18.8% Step Time Lambda 26647500 532950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07076e+03 1.22598e+04 3.15340e+01 3.69123e+01 -9.08625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45450e+04 -1.52910e+04 -1.25299e+05 3.13472e+04 -9.39523e+04 Temperature Pressure (bar) Constr. rmsd 2.99851e+02 -2.46026e+01 1.99906e-04 DD step 26647999 load imb.: force 20.7% Step Time Lambda 26648000 532960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02886e+03 1.23558e+04 3.80514e+01 6.47100e+01 -9.12325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47929e+04 -1.53270e+04 -1.25865e+05 3.10663e+04 -9.47987e+04 Temperature Pressure (bar) Constr. rmsd 2.97164e+02 6.33451e+01 1.99838e-04 DD step 26648499 load imb.: force 19.0% Step Time Lambda 26648500 532970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05360e+03 1.22988e+04 3.61481e+01 6.23699e+01 -9.20737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48529e+04 -1.52669e+04 -1.26743e+05 3.17675e+04 -9.49751e+04 Temperature Pressure (bar) Constr. rmsd 3.03872e+02 -3.79688e+01 2.12795e-04 DD step 26648999 load imb.: force 21.0% Step Time Lambda 26649000 532980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06304e+03 1.23144e+04 2.07480e+01 5.43818e+01 -9.17398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45347e+04 -1.51739e+04 -1.25996e+05 3.14496e+04 -9.45461e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 -5.43377e+01 1.97779e-04 DD step 26649499 load imb.: force 21.5% Step Time Lambda 26649500 532990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02580e+03 1.22245e+04 3.11210e+01 5.00781e+01 -9.09117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50386e+04 -1.52654e+04 -1.25884e+05 3.11954e+04 -9.46887e+04 Temperature Pressure (bar) Constr. rmsd 2.98400e+02 -1.95305e+01 1.95945e-04 DD step 26649999 load imb.: force 20.3% Step Time Lambda 26650000 533000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12153e+03 1.21384e+04 1.63078e+01 4.73440e+01 -9.04701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48446e+04 -1.51295e+04 -1.25121e+05 3.12009e+04 -9.39197e+04 Temperature Pressure (bar) Constr. rmsd 2.98452e+02 4.28638e+01 1.93941e-04 DD step 26650499 load imb.: force 20.3% Step Time Lambda 26650500 533010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10632e+03 1.25210e+04 3.08677e+01 6.63270e+01 -9.05713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57191e+04 -1.55244e+04 -1.26090e+05 3.10840e+04 -9.50062e+04 Temperature Pressure (bar) Constr. rmsd 2.97334e+02 3.55320e+01 1.82702e-04 DD step 26650999 load imb.: force 21.4% Step Time Lambda 26651000 533020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15583e+03 1.24526e+04 2.89067e+01 6.60645e+01 -9.09484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49794e+04 -1.54211e+04 -1.25645e+05 3.15612e+04 -9.40842e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 4.54434e+01 2.09635e-04 DD step 26651499 load imb.: force 20.6% Step Time Lambda 26651500 533030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10531e+03 1.23202e+04 3.32294e+01 4.84327e+01 -9.06391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50232e+04 -1.52587e+04 -1.25414e+05 3.10438e+04 -9.43700e+04 Temperature Pressure (bar) Constr. rmsd 2.96949e+02 1.09681e+02 2.11980e-04 DD step 26651999 load imb.: force 20.2% Step Time Lambda 26652000 533040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03490e+03 1.23856e+04 4.72630e+01 4.56202e+01 -9.12641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50718e+04 -1.52684e+04 -1.26091e+05 3.13260e+04 -9.47649e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 7.12397e+00 1.98450e-04 DD step 26652499 load imb.: force 21.1% Step Time Lambda 26652500 533050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97279e+03 1.23192e+04 4.24327e+01 6.96112e+01 -9.11934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46355e+04 -1.53494e+04 -1.25774e+05 3.11768e+04 -9.45975e+04 Temperature Pressure (bar) Constr. rmsd 2.98221e+02 -4.10149e+01 1.95440e-04 DD step 26652999 load imb.: force 19.7% Step Time Lambda 26653000 533060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00528e+03 1.22896e+04 5.53612e+01 6.60332e+01 -9.11648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46517e+04 -1.51556e+04 -1.25556e+05 3.08387e+04 -9.47171e+04 Temperature Pressure (bar) Constr. rmsd 2.94987e+02 1.55487e+02 1.85748e-04 DD step 26653499 load imb.: force 19.8% Step Time Lambda 26653500 533070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98939e+03 1.22024e+04 3.49652e+01 6.37873e+01 -9.10171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42019e+04 -1.52016e+04 -1.25130e+05 3.15358e+04 -9.35942e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 6.00892e+01 1.92334e-04 DD step 26653999 load imb.: force 20.7% Step Time Lambda 26654000 533080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08445e+03 1.25161e+04 3.70454e+01 7.96252e+01 -9.12308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50679e+04 -1.54319e+04 -1.26013e+05 3.16191e+04 -9.43943e+04 Temperature Pressure (bar) Constr. rmsd 3.02452e+02 -5.52133e+01 1.92878e-04 DD step 26654499 load imb.: force 20.1% Step Time Lambda 26654500 533090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22561e+03 1.26789e+04 2.84989e+01 6.41718e+01 -9.14770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52036e+04 -1.54347e+04 -1.26118e+05 3.11937e+04 -9.49244e+04 Temperature Pressure (bar) Constr. rmsd 2.98383e+02 -5.82097e+01 1.98972e-04 DD step 26654999 load imb.: force 20.5% Step Time Lambda 26655000 533100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15212e+03 1.22455e+04 3.76760e+01 7.50909e+01 -9.15826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49508e+04 -1.52720e+04 -1.26295e+05 3.10200e+04 -9.52750e+04 Temperature Pressure (bar) Constr. rmsd 2.96721e+02 -4.14361e+01 1.93027e-04 DD step 26655499 load imb.: force 21.6% Step Time Lambda 26655500 533110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15150e+03 1.23379e+04 4.70404e+01 7.49957e+01 -9.07490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50755e+04 -1.55219e+04 -1.25735e+05 3.17867e+04 -9.39484e+04 Temperature Pressure (bar) Constr. rmsd 3.04055e+02 -7.74146e+01 1.92787e-04 DD step 26655999 load imb.: force 21.2% Step Time Lambda 26656000 533120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06653e+03 1.25595e+04 2.57232e+01 7.72222e+01 -9.10864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47080e+04 -1.53554e+04 -1.25421e+05 3.14428e+04 -9.39780e+04 Temperature Pressure (bar) Constr. rmsd 3.00766e+02 -1.28139e+02 1.92456e-04 DD step 26656499 load imb.: force 24.3% Step Time Lambda 26656500 533130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98418e+03 1.21288e+04 4.16378e+01 6.20393e+01 -9.13296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46166e+04 -1.50879e+04 -1.25817e+05 3.12328e+04 -9.45846e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 8.15435e+01 2.03391e-04 DD step 26656999 load imb.: force 17.8% Step Time Lambda 26657000 533140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00651e+03 1.21539e+04 2.38798e+01 5.83453e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.51519e+04 -1.25779e+05 3.14858e+04 -9.42928e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 -1.67446e+01 1.97482e-04 DD step 26657499 load imb.: force 20.3% Step Time Lambda 26657500 533150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12775e+03 1.22758e+04 3.16559e+01 4.74034e+01 -9.10505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54117e+04 -1.53332e+04 -1.26313e+05 3.14614e+04 -9.48512e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 -3.96675e+00 1.99359e-04 DD step 26657999 load imb.: force 21.5% Step Time Lambda 26658000 533160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94795e+03 1.22502e+04 2.58877e+01 6.73176e+01 -9.14701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48387e+04 -1.52501e+04 -1.26268e+05 3.18291e+04 -9.44385e+04 Temperature Pressure (bar) Constr. rmsd 3.04461e+02 4.53790e+01 1.93678e-04 DD step 26658499 load imb.: force 22.4% Step Time Lambda 26658500 533170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97376e+03 1.21291e+04 4.34895e+01 5.89613e+01 -9.12720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48957e+04 -1.52427e+04 -1.26205e+05 3.19924e+04 -9.42128e+04 Temperature Pressure (bar) Constr. rmsd 3.06023e+02 -3.29369e+01 2.08573e-04 DD step 26658999 load imb.: force 26.2% Step Time Lambda 26659000 533180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99985e+03 1.23846e+04 2.39099e+01 8.01870e+01 -9.07313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50148e+04 -1.52766e+04 -1.25534e+05 3.13485e+04 -9.41856e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 1.66484e+01 1.92979e-04 DD step 26659499 load imb.: force 24.4% Step Time Lambda 26659500 533190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16505e+03 1.24299e+04 3.58585e+01 6.18729e+01 -9.13028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48837e+04 -1.52493e+04 -1.25743e+05 3.12421e+04 -9.45010e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 -3.97469e+01 2.07498e-04 DD step 26659999 load imb.: force 25.9% Step Time Lambda 26660000 533200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07122e+03 1.22016e+04 2.74682e+01 5.85807e+01 -9.16949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43504e+04 -1.52146e+04 -1.25901e+05 3.20095e+04 -9.38915e+04 Temperature Pressure (bar) Constr. rmsd 3.06186e+02 2.06152e+01 2.00964e-04 DD step 26660499 load imb.: force 20.3% Step Time Lambda 26660500 533210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04866e+03 1.22309e+04 3.24349e+01 6.68159e+01 -9.12489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45342e+04 -1.51399e+04 -1.25544e+05 3.14433e+04 -9.41009e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 -1.26347e+02 2.07324e-04 DD step 26660999 load imb.: force 26.6% Step Time Lambda 26661000 533220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82617e+03 1.23086e+04 2.27987e+01 5.91456e+01 -9.04144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47203e+04 -1.51840e+04 -1.25102e+05 3.10274e+04 -9.40746e+04 Temperature Pressure (bar) Constr. rmsd 2.96792e+02 -1.65633e+01 1.86373e-04 DD step 26661499 load imb.: force 24.8% Step Time Lambda 26661500 533230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14153e+03 1.23809e+04 2.84875e+01 4.49533e+01 -9.04529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55171e+04 -1.54348e+04 -1.25809e+05 3.15379e+04 -9.42710e+04 Temperature Pressure (bar) Constr. rmsd 3.01675e+02 9.30034e+01 1.86723e-04 DD step 26661999 load imb.: force 26.2% Step Time Lambda 26662000 533240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09357e+03 1.22167e+04 2.99991e+01 5.60412e+01 -9.10369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47265e+04 -1.52810e+04 -1.25648e+05 3.18356e+04 -9.38125e+04 Temperature Pressure (bar) Constr. rmsd 3.04523e+02 4.70626e-01 1.99591e-04 DD step 26662499 load imb.: force 23.5% Step Time Lambda 26662500 533250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08653e+03 1.22860e+04 3.16345e+01 5.76770e+01 -9.07388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48733e+04 -1.53532e+04 -1.25504e+05 3.12512e+04 -9.42523e+04 Temperature Pressure (bar) Constr. rmsd 2.98933e+02 1.07014e+02 2.05063e-04 DD step 26662999 load imb.: force 23.6% Step Time Lambda 26663000 533260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22292e+03 1.22571e+04 2.57039e+01 5.19836e+01 -9.09187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52684e+04 -1.52693e+04 -1.25899e+05 3.21241e+04 -9.37745e+04 Temperature Pressure (bar) Constr. rmsd 3.07283e+02 2.13996e+01 1.95287e-04 DD step 26663499 load imb.: force 24.3% Step Time Lambda 26663500 533270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11501e+03 1.22764e+04 3.79981e+01 8.07759e+01 -9.14817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43169e+04 -1.52601e+04 -1.25549e+05 3.16358e+04 -9.39128e+04 Temperature Pressure (bar) Constr. rmsd 3.02612e+02 -8.93982e+00 1.94335e-04 DD step 26663999 load imb.: force 21.7% Step Time Lambda 26664000 533280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91770e+03 1.21462e+04 2.32828e+01 6.49063e+01 -9.12207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46304e+04 -1.52310e+04 -1.25930e+05 3.13874e+04 -9.45426e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 -3.23215e+01 1.94813e-04 DD step 26664499 load imb.: force 18.6% Step Time Lambda 26664500 533290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04780e+03 1.22569e+04 3.75348e+01 6.95107e+01 -9.07692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46534e+04 -1.51578e+04 -1.25169e+05 3.20199e+04 -9.31487e+04 Temperature Pressure (bar) Constr. rmsd 3.06286e+02 4.04053e-01 1.99664e-04 DD step 26664999 load imb.: force 21.4% Step Time Lambda 26665000 533300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15897e+03 1.21782e+04 2.94879e+01 7.78610e+01 -9.11809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44257e+04 -1.52539e+04 -1.25416e+05 3.18485e+04 -9.35675e+04 Temperature Pressure (bar) Constr. rmsd 3.04646e+02 -7.30912e+01 2.05004e-04 DD step 26665499 load imb.: force 20.0% Step Time Lambda 26665500 533310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09158e+03 1.21852e+04 2.53740e+01 5.46097e+01 -9.03365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47245e+04 -1.51305e+04 -1.24835e+05 3.17687e+04 -9.30661e+04 Temperature Pressure (bar) Constr. rmsd 3.03883e+02 -2.38975e+01 2.04017e-04 DD step 26665999 load imb.: force 19.0% Step Time Lambda 26666000 533320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03202e+03 1.23470e+04 4.02460e+01 7.02726e+01 -9.16423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44811e+04 -1.52224e+04 -1.25856e+05 3.15177e+04 -9.43385e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 -8.15018e+01 1.94138e-04 DD step 26666499 load imb.: force 20.9% Step Time Lambda 26666500 533330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05115e+03 1.22404e+04 2.64369e+01 5.84970e+01 -9.11920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48022e+04 -1.52807e+04 -1.25898e+05 3.15020e+04 -9.43965e+04 Temperature Pressure (bar) Constr. rmsd 3.01332e+02 -1.37645e+01 2.13091e-04 DD step 26666999 load imb.: force 21.3% Step Time Lambda 26667000 533340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08023e+03 1.22873e+04 1.77006e+01 7.14608e+01 -9.14807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46700e+04 -1.52302e+04 -1.25924e+05 3.17285e+04 -9.41956e+04 Temperature Pressure (bar) Constr. rmsd 3.03499e+02 -1.75562e+01 1.95252e-04 DD step 26667499 load imb.: force 20.6% Step Time Lambda 26667500 533350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96834e+03 1.23580e+04 2.20866e+01 4.99650e+01 -9.11870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54238e+04 -1.52834e+04 -1.26496e+05 3.15192e+04 -9.49765e+04 Temperature Pressure (bar) Constr. rmsd 3.01497e+02 1.01309e+02 1.87599e-04 DD step 26667999 load imb.: force 23.0% Step Time Lambda 26668000 533360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05330e+03 1.24294e+04 3.24110e+01 6.75667e+01 -9.15596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51587e+04 -1.53889e+04 -1.26525e+05 3.15059e+04 -9.50186e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -6.41315e+01 2.07371e-04 DD step 26668499 load imb.: force 21.8% Step Time Lambda 26668500 533370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96091e+03 1.23908e+04 3.04999e+01 6.55258e+01 -9.08868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50529e+04 -1.52902e+04 -1.25782e+05 3.14808e+04 -9.43015e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 7.00549e+01 1.80453e-04 DD step 26668999 load imb.: force 23.0% Step Time Lambda 26669000 533380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99082e+03 1.23817e+04 2.74499e+01 5.43712e+01 -9.09935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46153e+04 -1.53718e+04 -1.25526e+05 3.13892e+04 -9.41371e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 6.42053e+01 1.98810e-04 DD step 26669499 load imb.: force 18.1% Step Time Lambda 26669500 533390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98566e+03 1.23329e+04 2.21438e+01 6.89762e+01 -9.15229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48235e+04 -1.53715e+04 -1.26308e+05 3.12718e+04 -9.50364e+04 Temperature Pressure (bar) Constr. rmsd 2.99130e+02 -8.41594e+00 1.85008e-04 DD step 26669999 load imb.: force 19.0% Step Time Lambda 26670000 533400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25841e+03 1.19874e+04 1.49988e+01 4.62500e+01 -9.08101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43018e+04 -1.51649e+04 -1.24970e+05 3.14828e+04 -9.34870e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 -2.41170e+01 2.04385e-04 DD step 26670499 load imb.: force 24.4% Step Time Lambda 26670500 533410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22008e+03 1.23484e+04 2.44813e+01 7.72224e+01 -9.08802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50171e+04 -1.53755e+04 -1.25603e+05 3.18303e+04 -9.37723e+04 Temperature Pressure (bar) Constr. rmsd 3.04472e+02 7.86951e+01 2.08202e-04 DD step 26670999 load imb.: force 20.8% Step Time Lambda 26671000 533420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03747e+03 1.23116e+04 3.59290e+01 6.14676e+01 -9.10712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46555e+04 -1.53090e+04 -1.25589e+05 3.18141e+04 -9.37751e+04 Temperature Pressure (bar) Constr. rmsd 3.04317e+02 -1.02961e+02 1.93880e-04 DD step 26671499 load imb.: force 20.6% Step Time Lambda 26671500 533430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97738e+03 1.22465e+04 3.75096e+01 7.11326e+01 -9.03522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45505e+04 -1.51430e+04 -1.24713e+05 3.11096e+04 -9.36037e+04 Temperature Pressure (bar) Constr. rmsd 2.97578e+02 2.87903e+01 2.05005e-04 DD step 26671999 load imb.: force 21.3% Step Time Lambda 26672000 533440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86831e+03 1.23180e+04 5.98240e+01 6.65036e+01 -9.10625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54895e+04 -1.52881e+04 -1.26528e+05 3.18812e+04 -9.46464e+04 Temperature Pressure (bar) Constr. rmsd 3.04959e+02 9.19464e+00 2.08251e-04 DD step 26672499 load imb.: force 25.6% Step Time Lambda 26672500 533450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91181e+03 1.21734e+04 3.65377e+01 5.10648e+01 -9.13407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44536e+04 -1.50595e+04 -1.25681e+05 3.14016e+04 -9.42793e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 -3.37914e+01 1.96941e-04 DD step 26672999 load imb.: force 20.7% Step Time Lambda 26673000 533460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00040e+03 1.21981e+04 2.01477e+01 5.55645e+01 -9.11511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44407e+04 -1.51495e+04 -1.25467e+05 3.19069e+04 -9.35602e+04 Temperature Pressure (bar) Constr. rmsd 3.05205e+02 -1.33447e+01 2.01355e-04 DD step 26673499 load imb.: force 20.7% Step Time Lambda 26673500 533470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01700e+03 1.23190e+04 5.14029e+01 6.22450e+01 -9.10674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49057e+04 -1.51418e+04 -1.25665e+05 3.09027e+04 -9.47627e+04 Temperature Pressure (bar) Constr. rmsd 2.95599e+02 5.96334e+01 1.94352e-04 DD step 26673999 load imb.: force 18.2% Step Time Lambda 26674000 533480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05996e+03 1.25198e+04 2.98655e+01 8.61117e+01 -9.13022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52102e+04 -1.53925e+04 -1.26209e+05 3.20293e+04 -9.41799e+04 Temperature Pressure (bar) Constr. rmsd 3.06376e+02 6.99926e+01 2.10482e-04 DD step 26674499 load imb.: force 24.2% Step Time Lambda 26674500 533490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00342e+03 1.23859e+04 2.52090e+01 5.63214e+01 -9.10689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49501e+04 -1.52086e+04 -1.25757e+05 3.15954e+04 -9.41614e+04 Temperature Pressure (bar) Constr. rmsd 3.02225e+02 6.49466e+01 1.92288e-04 DD step 26674999 load imb.: force 19.1% Step Time Lambda 26675000 533500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97619e+03 1.21849e+04 3.37966e+01 7.07004e+01 -9.12067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47150e+04 -1.52489e+04 -1.25905e+05 3.15048e+04 -9.44003e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 4.26970e+01 2.00556e-04 DD step 26675499 load imb.: force 20.2% Step Time Lambda 26675500 533510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22632e+03 1.22571e+04 2.36301e+01 5.55458e+01 -9.13977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49532e+04 -1.53684e+04 -1.26157e+05 3.16089e+04 -9.45479e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 2.18620e+00 2.07336e-04 DD step 26675999 load imb.: force 22.9% Step Time Lambda 26676000 533520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05897e+03 1.22058e+04 2.33797e+01 5.45724e+01 -9.07724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49108e+04 -1.52291e+04 -1.25570e+05 3.09979e+04 -9.45716e+04 Temperature Pressure (bar) Constr. rmsd 2.96510e+02 1.34403e+01 1.95539e-04 DD step 26676499 load imb.: force 19.4% Step Time Lambda 26676500 533530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04338e+03 1.22447e+04 3.03360e+01 4.76635e+01 -9.12188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44706e+04 -1.52156e+04 -1.25539e+05 3.10509e+04 -9.44880e+04 Temperature Pressure (bar) Constr. rmsd 2.97017e+02 -2.62978e+01 1.93414e-04 DD step 26676999 load imb.: force 18.9% Step Time Lambda 26677000 533540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87099e+03 1.21614e+04 4.36458e+01 5.23059e+01 -9.09903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48246e+04 -1.52671e+04 -1.25954e+05 3.09751e+04 -9.49786e+04 Temperature Pressure (bar) Constr. rmsd 2.96292e+02 -4.82677e+01 1.96657e-04 DD step 26677499 load imb.: force 21.8% Step Time Lambda 26677500 533550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05758e+03 1.22326e+04 3.53311e+01 5.01917e+01 -9.14364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45616e+04 -1.52184e+04 -1.25841e+05 3.10349e+04 -9.48059e+04 Temperature Pressure (bar) Constr. rmsd 2.96864e+02 6.69331e+01 2.03711e-04 DD step 26677999 load imb.: force 23.7% Step Time Lambda 26678000 533560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03521e+03 1.20526e+04 2.41517e+01 4.65287e+01 -9.12039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42839e+04 -1.51465e+04 -1.25476e+05 3.12162e+04 -9.42596e+04 Temperature Pressure (bar) Constr. rmsd 2.98598e+02 5.04365e+00 1.94255e-04 DD step 26678499 load imb.: force 17.6% Step Time Lambda 26678500 533570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95738e+03 1.21236e+04 3.20702e+01 4.42682e+01 -9.11377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49848e+04 -1.52886e+04 -1.26254e+05 3.14233e+04 -9.48304e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 -3.53153e-01 1.84835e-04 DD step 26678999 load imb.: force 19.2% Step Time Lambda 26679000 533580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04734e+03 1.20922e+04 3.35371e+01 5.75173e+01 -9.10401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45413e+04 -1.51697e+04 -1.25520e+05 3.14236e+04 -9.40969e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 4.50987e+01 2.02401e-04 DD step 26679499 load imb.: force 21.5% Step Time Lambda 26679500 533590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13687e+03 1.22076e+04 2.24521e+01 8.45330e+01 -9.12650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47161e+04 -1.53392e+04 -1.25869e+05 3.15510e+04 -9.43178e+04 Temperature Pressure (bar) Constr. rmsd 3.01800e+02 -1.59792e+01 1.91864e-04 DD step 26679999 load imb.: force 21.6% Step Time Lambda 26680000 533600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92482e+03 1.22748e+04 1.49971e+01 6.17891e+01 -9.14536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50742e+04 -1.52565e+04 -1.26508e+05 3.15680e+04 -9.49400e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 4.09226e+01 2.01246e-04 DD step 26680499 load imb.: force 21.1% Step Time Lambda 26680500 533610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90249e+03 1.24332e+04 4.34461e+01 7.32622e+01 -9.08078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45261e+04 -1.52565e+04 -1.25138e+05 3.14335e+04 -9.37045e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 8.45547e+01 2.01929e-04 DD step 26680999 load imb.: force 20.7% Step Time Lambda 26681000 533620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14505e+03 1.21537e+04 4.77434e+01 8.76345e+01 -9.16127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42744e+04 -1.53013e+04 -1.25754e+05 3.15193e+04 -9.42349e+04 Temperature Pressure (bar) Constr. rmsd 3.01497e+02 1.53669e+01 1.96354e-04 DD step 26681499 load imb.: force 21.5% Step Time Lambda 26681500 533630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21127e+03 1.22193e+04 2.79501e+01 6.52027e+01 -9.12601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46262e+04 -1.52660e+04 -1.25629e+05 3.15121e+04 -9.41165e+04 Temperature Pressure (bar) Constr. rmsd 3.01429e+02 -2.56686e+01 1.92831e-04 DD step 26681999 load imb.: force 23.6% Step Time Lambda 26682000 533640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11777e+03 1.22434e+04 3.31248e+01 5.66656e+01 -9.10835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47817e+04 -1.53044e+04 -1.25719e+05 3.14530e+04 -9.42657e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 -6.85586e+01 2.04979e-04 DD step 26682499 load imb.: force 22.4% Step Time Lambda 26682500 533650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06214e+03 1.22703e+04 3.59089e+01 5.94938e+01 -9.16191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46691e+04 -1.52037e+04 -1.26064e+05 3.09907e+04 -9.50733e+04 Temperature Pressure (bar) Constr. rmsd 2.96441e+02 -1.19262e+02 1.98838e-04 DD step 26682999 load imb.: force 21.2% Step Time Lambda 26683000 533660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16752e+03 1.22149e+04 4.66409e+01 6.44417e+01 -9.09631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49475e+04 -1.51565e+04 -1.25574e+05 3.14005e+04 -9.41731e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 1.54236e+01 1.97320e-04 DD step 26683499 load imb.: force 18.0% Step Time Lambda 26683500 533670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00326e+03 1.21776e+04 3.28081e+01 6.33786e+01 -9.13323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52810e+04 -1.52375e+04 -1.26574e+05 3.15174e+04 -9.50564e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 9.97827e+01 1.90789e-04 DD step 26683999 load imb.: force 17.8% Step Time Lambda 26684000 533680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23011e+03 1.21551e+04 3.94812e+01 3.29030e+01 -9.07878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46300e+04 -1.52823e+04 -1.25242e+05 3.15162e+04 -9.37262e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 -1.75622e+00 2.00081e-04 DD step 26684499 load imb.: force 19.0% Step Time Lambda 26684500 533690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99876e+03 1.20044e+04 3.92856e+01 7.04905e+01 -9.07863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44803e+04 -1.50339e+04 -1.25188e+05 3.13431e+04 -9.38444e+04 Temperature Pressure (bar) Constr. rmsd 2.99812e+02 1.15337e+01 2.05264e-04 DD step 26684999 load imb.: force 17.0% Step Time Lambda 26685000 533700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06004e+03 1.21554e+04 1.94826e+01 8.96815e+01 -9.11133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47984e+04 -1.53322e+04 -1.25919e+05 3.14356e+04 -9.44837e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 2.19763e+01 1.99070e-04 DD step 26685499 load imb.: force 20.3% Step Time Lambda 26685500 533710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06407e+03 1.21609e+04 3.61536e+01 6.64769e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44428e+04 -1.52708e+04 -1.25485e+05 3.15056e+04 -9.39795e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 1.12389e+02 1.97721e-04 DD step 26685999 load imb.: force 24.9% Step Time Lambda 26686000 533720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00090e+03 1.21102e+04 2.35398e+01 7.34685e+01 -9.12262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44271e+04 -1.51633e+04 -1.25608e+05 3.12088e+04 -9.43997e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 -7.67167e-01 1.99351e-04 DD step 26686499 load imb.: force 22.2% Step Time Lambda 26686500 533730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08844e+03 1.23336e+04 3.87928e+01 5.70117e+01 -9.09198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53315e+04 -1.55141e+04 -1.26248e+05 3.11737e+04 -9.50739e+04 Temperature Pressure (bar) Constr. rmsd 2.98192e+02 5.58633e+01 2.00480e-04 DD step 26686999 load imb.: force 22.7% Step Time Lambda 26687000 533740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07455e+03 1.24012e+04 2.96266e+01 6.53786e+01 -9.16575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49651e+04 -1.52942e+04 -1.26346e+05 3.09842e+04 -9.53619e+04 Temperature Pressure (bar) Constr. rmsd 2.96379e+02 -4.08702e+00 2.06141e-04 DD step 26687499 load imb.: force 19.2% Step Time Lambda 26687500 533750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30419e+03 1.22666e+04 3.16099e+01 4.11791e+01 -9.10226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49935e+04 -1.53033e+04 -1.25676e+05 3.14145e+04 -9.42612e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 1.00842e+02 1.98419e-04 DD step 26687999 load imb.: force 17.3% Step Time Lambda 26688000 533760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02083e+03 1.24962e+04 2.10631e+01 7.17934e+01 -9.08760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54739e+04 -1.53046e+04 -1.26045e+05 3.15166e+04 -9.45281e+04 Temperature Pressure (bar) Constr. rmsd 3.01471e+02 -3.56803e+01 2.03980e-04 DD step 26688499 load imb.: force 17.3% Step Time Lambda 26688500 533770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91450e+03 1.21154e+04 3.47252e+01 6.14765e+01 -9.12249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43674e+04 -1.52005e+04 -1.25667e+05 3.10278e+04 -9.46389e+04 Temperature Pressure (bar) Constr. rmsd 2.96796e+02 8.37382e+00 1.89784e-04 DD step 26688999 load imb.: force 20.9% Step Time Lambda 26689000 533780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12319e+03 1.24404e+04 3.20479e+01 7.50614e+01 -9.07524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44913e+04 -1.52672e+04 -1.24840e+05 3.14456e+04 -9.33946e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 -9.69207e+01 1.90077e-04 DD step 26689499 load imb.: force 23.9% Step Time Lambda 26689500 533790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97144e+03 1.24476e+04 2.52018e+01 7.70756e+01 -9.16215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47979e+04 -1.53224e+04 -1.26221e+05 3.10758e+04 -9.51447e+04 Temperature Pressure (bar) Constr. rmsd 2.97255e+02 -4.21939e+01 1.92958e-04 DD step 26689999 load imb.: force 18.9% Step Time Lambda 26690000 533800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95443e+03 1.25286e+04 3.94123e+01 4.43066e+01 -9.08628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51964e+04 -1.53030e+04 -1.25795e+05 3.11908e+04 -9.46045e+04 Temperature Pressure (bar) Constr. rmsd 2.98356e+02 3.54495e+01 1.98656e-04 DD step 26690499 load imb.: force 19.0% Step Time Lambda 26690500 533810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07808e+03 1.22960e+04 4.66621e+01 5.66634e+01 -9.08317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56621e+04 -1.52587e+04 -1.26275e+05 3.12006e+04 -9.50744e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 1.16557e+02 1.94447e-04 DD step 26690999 load imb.: force 19.3% Step Time Lambda 26691000 533820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12364e+03 1.22734e+04 5.13178e+01 8.47020e+01 -9.07240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47077e+04 -1.53950e+04 -1.25294e+05 3.13479e+04 -9.39458e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 2.27418e+01 2.04021e-04 DD step 26691499 load imb.: force 19.5% Step Time Lambda 26691500 533830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02302e+03 1.21105e+04 4.02856e+01 6.38985e+01 -9.09736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47652e+04 -1.51849e+04 -1.25686e+05 3.10476e+04 -9.46384e+04 Temperature Pressure (bar) Constr. rmsd 2.96985e+02 8.30058e+01 1.87737e-04 DD step 26691999 load imb.: force 21.6% Step Time Lambda 26692000 533840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93015e+03 1.22207e+04 3.70159e+01 7.66594e+01 -9.12227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46475e+04 -1.51245e+04 -1.25730e+05 3.15987e+04 -9.41314e+04 Temperature Pressure (bar) Constr. rmsd 3.02257e+02 -6.60035e+01 1.86296e-04 DD step 26692499 load imb.: force 21.6% Step Time Lambda 26692500 533850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99276e+03 1.21504e+04 2.60773e+01 5.01254e+01 -9.07236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48428e+04 -1.52517e+04 -1.25599e+05 3.13916e+04 -9.42072e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 -5.29231e+01 1.93994e-04 DD step 26692999 load imb.: force 20.4% Step Time Lambda 26693000 533860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25774e+03 1.20507e+04 2.89309e+01 7.97649e+01 -9.16868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32997e+04 -1.51295e+04 -1.24699e+05 3.13053e+04 -9.33936e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 -3.10892e+00 1.87397e-04 DD step 26693499 load imb.: force 18.7% Step Time Lambda 26693500 533870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94553e+03 1.23157e+04 3.78529e+01 6.67548e+01 -9.05870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53246e+04 -1.52108e+04 -1.25757e+05 3.16646e+04 -9.40921e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 8.37496e+00 2.01891e-04 DD step 26693999 load imb.: force 17.4% Step Time Lambda 26694000 533880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25181e+03 1.23639e+04 3.99371e+01 7.11393e+01 -9.18061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50703e+04 -1.53458e+04 -1.26495e+05 3.13347e+04 -9.51606e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 -1.53077e+01 1.91062e-04 DD step 26694499 load imb.: force 19.3% Step Time Lambda 26694500 533890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92636e+03 1.24277e+04 3.02002e+01 5.43502e+01 -9.07800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52057e+04 -1.52677e+04 -1.25815e+05 3.14518e+04 -9.43629e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 -9.15742e+01 1.87759e-04 DD step 26694999 load imb.: force 17.7% Step Time Lambda 26695000 533900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22796e+03 1.22530e+04 2.76541e+01 5.11627e+01 -9.14600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41422e+04 -1.51722e+04 -1.25215e+05 3.14914e+04 -9.37232e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 -7.63372e+01 2.12124e-04 DD step 26695499 load imb.: force 17.3% Step Time Lambda 26695500 533910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27916e+03 1.22457e+04 2.60006e+01 6.23502e+01 -9.13120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47570e+04 -1.52229e+04 -1.25679e+05 3.10296e+04 -9.46491e+04 Temperature Pressure (bar) Constr. rmsd 2.96813e+02 3.13119e-01 1.94137e-04 DD step 26695999 load imb.: force 17.5% Step Time Lambda 26696000 533920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89479e+03 1.21395e+04 3.84486e+01 6.79191e+01 -9.08494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39566e+04 -1.50679e+04 -1.24733e+05 3.14263e+04 -9.33068e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -5.69774e+01 1.93630e-04 DD step 26696499 load imb.: force 18.4% Step Time Lambda 26696500 533930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04553e+03 1.22127e+04 2.57751e+01 6.61052e+01 -9.11352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46184e+04 -1.52490e+04 -1.25652e+05 3.14576e+04 -9.41949e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 5.21597e+01 2.00974e-04 DD step 26696999 load imb.: force 19.7% Step Time Lambda 26697000 533940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93539e+03 1.21869e+04 2.41112e+01 7.56529e+01 -9.07856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45320e+04 -1.51538e+04 -1.25249e+05 3.11862e+04 -9.40631e+04 Temperature Pressure (bar) Constr. rmsd 2.98311e+02 -8.60983e+01 2.02332e-04 DD step 26697499 load imb.: force 21.5% Step Time Lambda 26697500 533950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96704e+03 1.21147e+04 2.80582e+01 8.94904e+01 -9.12353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43047e+04 -1.50724e+04 -1.25413e+05 3.10415e+04 -9.43716e+04 Temperature Pressure (bar) Constr. rmsd 2.96927e+02 -2.60500e+01 1.98568e-04 DD step 26697999 load imb.: force 19.5% Step Time Lambda 26698000 533960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10055e+03 1.22699e+04 3.98009e+01 5.21051e+01 -9.14654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49590e+04 -1.52488e+04 -1.26211e+05 3.11875e+04 -9.50233e+04 Temperature Pressure (bar) Constr. rmsd 2.98324e+02 7.63141e+01 1.99727e-04 DD step 26698499 load imb.: force 23.7% Step Time Lambda 26698500 533970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16146e+03 1.23719e+04 2.76907e+01 8.21053e+01 -9.12283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49753e+04 -1.53191e+04 -1.25880e+05 3.08879e+04 -9.49917e+04 Temperature Pressure (bar) Constr. rmsd 2.95458e+02 -2.15815e+01 1.83509e-04 DD step 26698999 load imb.: force 20.6% Step Time Lambda 26699000 533980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05826e+03 1.22356e+04 3.55877e+01 5.53530e+01 -9.17163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45131e+04 -1.52594e+04 -1.26104e+05 3.12791e+04 -9.48249e+04 Temperature Pressure (bar) Constr. rmsd 2.99200e+02 -1.91956e+01 1.87215e-04 DD step 26699499 load imb.: force 20.0% Step Time Lambda 26699500 533990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09936e+03 1.22986e+04 3.30470e+01 7.37340e+01 -9.10215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49771e+04 -1.52638e+04 -1.25758e+05 3.12070e+04 -9.45508e+04 Temperature Pressure (bar) Constr. rmsd 2.98510e+02 -2.28230e+00 1.90900e-04 DD step 26699999 load imb.: force 23.0% Step Time Lambda 26700000 534000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19064e+03 1.22047e+04 4.95545e+01 7.01299e+01 -9.13924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46434e+04 -1.53977e+04 -1.25918e+05 3.12963e+04 -9.46221e+04 Temperature Pressure (bar) Constr. rmsd 2.99365e+02 2.02817e+01 1.84015e-04 DD step 26700499 load imb.: force 20.7% Step Time Lambda 26700500 534010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99991e+03 1.21350e+04 3.78664e+01 5.81218e+01 -9.05283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48662e+04 -1.51985e+04 -1.25362e+05 3.13075e+04 -9.40547e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 -5.20048e+01 1.84658e-04 DD step 26700999 load imb.: force 21.2% Step Time Lambda 26701000 534020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04184e+03 1.22106e+04 4.47950e+01 5.79968e+01 -9.11239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47644e+04 -1.51917e+04 -1.25725e+05 3.07031e+04 -9.50216e+04 Temperature Pressure (bar) Constr. rmsd 2.93690e+02 -5.95337e+00 1.92675e-04 DD step 26701499 load imb.: force 23.4% Step Time Lambda 26701500 534030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96908e+03 1.24061e+04 3.88517e+01 7.27028e+01 -9.09078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52429e+04 -1.52853e+04 -1.25949e+05 3.09192e+04 -9.50300e+04 Temperature Pressure (bar) Constr. rmsd 2.95757e+02 -3.71099e+01 1.85227e-04 DD step 26701999 load imb.: force 20.1% Step Time Lambda 26702000 534040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85286e+03 1.23101e+04 1.83158e+01 8.65382e+01 -9.11970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50632e+04 -1.53277e+04 -1.26320e+05 3.11400e+04 -9.51800e+04 Temperature Pressure (bar) Constr. rmsd 2.97869e+02 -2.49533e+01 1.87205e-04 DD step 26702499 load imb.: force 24.3% Step Time Lambda 26702500 534050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92826e+03 1.22133e+04 3.80420e+01 5.57223e+01 -9.15812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50897e+04 -1.51886e+04 -1.26624e+05 3.15999e+04 -9.50243e+04 Temperature Pressure (bar) Constr. rmsd 3.02269e+02 -8.28872e+00 1.99759e-04 DD step 26702999 load imb.: force 19.8% Step Time Lambda 26703000 534060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89148e+03 1.22138e+04 2.71128e+01 5.04207e+01 -9.10172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50442e+04 -1.52362e+04 -1.26115e+05 3.15632e+04 -9.45516e+04 Temperature Pressure (bar) Constr. rmsd 3.01917e+02 -1.72019e+01 1.92696e-04 DD step 26703499 load imb.: force 18.3% Step Time Lambda 26703500 534070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92640e+03 1.23590e+04 3.43877e+01 5.10211e+01 -9.13208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48328e+04 -1.53171e+04 -1.26100e+05 3.16782e+04 -9.44218e+04 Temperature Pressure (bar) Constr. rmsd 3.03018e+02 -5.03645e+01 1.96609e-04 DD step 26703999 load imb.: force 20.4% Step Time Lambda 26704000 534080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89459e+03 1.22439e+04 4.30045e+01 4.76986e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52428e+04 -1.54344e+04 -1.26705e+05 3.16337e+04 -9.50715e+04 Temperature Pressure (bar) Constr. rmsd 3.02592e+02 4.36844e+01 1.88300e-04 DD step 26704499 load imb.: force 24.3% Step Time Lambda 26704500 534090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08186e+03 1.20147e+04 3.48645e+01 6.46966e+01 -9.09225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42861e+04 -1.52298e+04 -1.25242e+05 3.11748e+04 -9.40674e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 -1.05575e+02 1.85434e-04 DD step 26704999 load imb.: force 20.7% Step Time Lambda 26705000 534100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15718e+03 1.22046e+04 3.77468e+01 6.13721e+01 -9.11578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43706e+04 -1.53146e+04 -1.25382e+05 3.16238e+04 -9.37582e+04 Temperature Pressure (bar) Constr. rmsd 3.02497e+02 3.77696e+01 1.93402e-04 DD step 26705499 load imb.: force 21.8% Step Time Lambda 26705500 534110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00535e+03 1.23219e+04 2.90226e+01 6.92505e+01 -9.11779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48653e+04 -1.53012e+04 -1.25919e+05 3.13869e+04 -9.45320e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 5.08946e+01 1.97262e-04 DD step 26705999 load imb.: force 20.8% Step Time Lambda 26706000 534120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26317e+03 1.22095e+04 2.98303e+01 5.43849e+01 -9.12381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46453e+04 -1.53222e+04 -1.25649e+05 3.14254e+04 -9.42233e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 -1.67945e+01 1.92392e-04 DD step 26706499 load imb.: force 20.5% Step Time Lambda 26706500 534130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46584e+03 1.21958e+04 4.11066e+01 7.56427e+01 -9.10238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48860e+04 -1.52654e+04 -1.25397e+05 3.16378e+04 -9.37589e+04 Temperature Pressure (bar) Constr. rmsd 3.02631e+02 8.67790e+01 2.09847e-04 DD step 26706999 load imb.: force 25.0% Step Time Lambda 26707000 534140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14247e+03 1.22769e+04 3.46717e+01 7.78781e+01 -9.11998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43985e+04 -1.52559e+04 -1.25322e+05 3.15283e+04 -9.37940e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 3.99133e+01 1.88703e-04 DD step 26707499 load imb.: force 18.3% Step Time Lambda 26707500 534150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15987e+03 1.23197e+04 2.37530e+01 5.65522e+01 -9.08436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46491e+04 -1.53941e+04 -1.25327e+05 3.15320e+04 -9.37949e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 7.87040e+01 1.94584e-04 DD step 26707999 load imb.: force 22.7% Step Time Lambda 26708000 534160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12277e+03 1.22144e+04 2.84622e+01 6.42572e+01 -9.14585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44269e+04 -1.51994e+04 -1.25655e+05 3.12438e+04 -9.44111e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 3.04919e+01 1.85872e-04 DD step 26708499 load imb.: force 18.3% Step Time Lambda 26708500 534170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81754e+03 1.22054e+04 2.59890e+01 5.28153e+01 -9.09235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48886e+04 -1.51737e+04 -1.25884e+05 3.15787e+04 -9.43054e+04 Temperature Pressure (bar) Constr. rmsd 3.02065e+02 2.53843e+01 1.98299e-04 DD step 26708999 load imb.: force 18.8% Step Time Lambda 26709000 534180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08166e+03 1.21892e+04 1.67323e+01 5.95174e+01 -9.04623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48732e+04 -1.52576e+04 -1.25246e+05 3.14056e+04 -9.38404e+04 Temperature Pressure (bar) Constr. rmsd 3.00410e+02 1.04515e+02 2.00636e-04 DD step 26709499 load imb.: force 21.5% Step Time Lambda 26709500 534190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92227e+03 1.22068e+04 2.22354e+01 6.86570e+01 -9.08434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49878e+04 -1.51182e+04 -1.25729e+05 3.09066e+04 -9.48229e+04 Temperature Pressure (bar) Constr. rmsd 2.95637e+02 -1.40076e+01 1.91477e-04 DD step 26709999 load imb.: force 22.1% Step Time Lambda 26710000 534200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94247e+03 1.22753e+04 2.11562e+01 7.51754e+01 -9.07065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50443e+04 -1.53016e+04 -1.25738e+05 3.13189e+04 -9.44195e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 -1.46771e+01 1.90253e-04 DD step 26710499 load imb.: force 21.7% Step Time Lambda 26710500 534210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96157e+03 1.21675e+04 1.51242e+01 6.72360e+01 -9.08066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54532e+04 -1.51174e+04 -1.26166e+05 3.16713e+04 -9.44946e+04 Temperature Pressure (bar) Constr. rmsd 3.02951e+02 8.43972e+01 1.91710e-04 DD step 26710999 load imb.: force 18.3% Step Time Lambda 26711000 534220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09223e+03 1.22302e+04 2.77333e+01 8.13042e+01 -9.13706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46634e+04 -1.52040e+04 -1.25806e+05 3.12564e+04 -9.45500e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 -2.55599e+01 1.97705e-04 DD step 26711499 load imb.: force 21.0% Step Time Lambda 26711500 534230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02696e+03 1.22261e+04 1.59672e+01 6.30209e+01 -9.10336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49024e+04 -1.52935e+04 -1.25897e+05 3.12379e+04 -9.46595e+04 Temperature Pressure (bar) Constr. rmsd 2.98806e+02 6.48015e+01 1.94430e-04 DD step 26711999 load imb.: force 23.7% Step Time Lambda 26712000 534240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94155e+03 1.21372e+04 1.91861e+01 6.55609e+01 -9.08165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42307e+04 -1.52852e+04 -1.25169e+05 3.20567e+04 -9.31122e+04 Temperature Pressure (bar) Constr. rmsd 3.06638e+02 -9.03062e+01 1.98714e-04 DD step 26712499 load imb.: force 21.7% Step Time Lambda 26712500 534250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07938e+03 1.22303e+04 3.09283e+01 7.01501e+01 -9.06423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47604e+04 -1.51770e+04 -1.25169e+05 3.08880e+04 -9.42810e+04 Temperature Pressure (bar) Constr. rmsd 2.95458e+02 2.51056e+01 1.89973e-04 DD step 26712999 load imb.: force 19.4% Step Time Lambda 26713000 534260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95003e+03 1.20917e+04 4.09770e+01 8.86620e+01 -9.12203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43185e+04 -1.51347e+04 -1.25502e+05 3.19896e+04 -9.35125e+04 Temperature Pressure (bar) Constr. rmsd 3.05996e+02 1.19639e+01 1.91560e-04 DD step 26713499 load imb.: force 20.1% Step Time Lambda 26713500 534270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06790e+03 1.20172e+04 2.31948e+01 6.31909e+01 -9.10973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42192e+04 -1.51599e+04 -1.25305e+05 3.16748e+04 -9.36301e+04 Temperature Pressure (bar) Constr. rmsd 3.02985e+02 4.47697e+00 2.04797e-04 DD step 26713999 load imb.: force 27.0% Step Time Lambda 26714000 534280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07468e+03 1.22768e+04 2.02158e+01 4.34976e+01 -9.07658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47156e+04 -1.51932e+04 -1.25259e+05 3.15648e+04 -9.36947e+04 Temperature Pressure (bar) Constr. rmsd 3.01932e+02 8.54590e+00 1.98865e-04 DD step 26714499 load imb.: force 26.2% Step Time Lambda 26714500 534290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81430e+03 1.23690e+04 2.31643e+01 6.80577e+01 -9.06660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53864e+04 -1.52382e+04 -1.26016e+05 3.13063e+04 -9.47098e+04 Temperature Pressure (bar) Constr. rmsd 2.99460e+02 3.79230e+01 1.98348e-04 DD step 26714999 load imb.: force 23.1% Step Time Lambda 26715000 534300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09063e+03 1.21429e+04 1.73454e+01 6.53741e+01 -9.10764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48645e+04 -1.52360e+04 -1.25861e+05 3.11920e+04 -9.46687e+04 Temperature Pressure (bar) Constr. rmsd 2.98367e+02 -4.03068e+01 1.88769e-04 DD step 26715499 load imb.: force 23.4% Step Time Lambda 26715500 534310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14926e+03 1.22537e+04 3.44949e+01 8.69115e+01 -9.14085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51368e+04 -1.51362e+04 -1.26157e+05 3.16883e+04 -9.44689e+04 Temperature Pressure (bar) Constr. rmsd 3.03114e+02 -3.06236e+01 2.00861e-04 DD step 26715999 load imb.: force 19.6% Step Time Lambda 26716000 534320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06645e+03 1.21924e+04 2.00631e+01 5.69527e+01 -9.10402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43919e+04 -1.51818e+04 -1.25278e+05 3.14815e+04 -9.37966e+04 Temperature Pressure (bar) Constr. rmsd 3.01136e+02 3.96091e+01 1.93883e-04 DD step 26716499 load imb.: force 20.3% Step Time Lambda 26716500 534330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25473e+03 1.25520e+04 3.24457e+01 9.15574e+01 -9.04157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.62462e+04 -1.54952e+04 -1.26226e+05 3.13089e+04 -9.49174e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 1.48212e+00 1.91845e-04 DD step 26716999 load imb.: force 19.1% Step Time Lambda 26717000 534340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88573e+03 1.22743e+04 3.49501e+01 5.10962e+01 -9.07351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51065e+04 -1.51784e+04 -1.25774e+05 3.13721e+04 -9.44018e+04 Temperature Pressure (bar) Constr. rmsd 3.00089e+02 7.38961e+01 2.06771e-04 DD step 26717499 load imb.: force 19.7% Step Time Lambda 26717500 534350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07188e+03 1.22052e+04 2.52467e+01 7.00729e+01 -9.15145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50858e+04 -1.51960e+04 -1.26424e+05 3.15794e+04 -9.48445e+04 Temperature Pressure (bar) Constr. rmsd 3.02072e+02 -5.10012e+01 1.97534e-04 DD step 26717999 load imb.: force 16.2% Step Time Lambda 26718000 534360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93943e+03 1.23524e+04 3.41837e+01 3.86502e+01 -9.05957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45744e+04 -1.51911e+04 -1.24996e+05 3.11615e+04 -9.38350e+04 Temperature Pressure (bar) Constr. rmsd 2.98075e+02 -4.83237e+00 1.92329e-04 DD step 26718499 load imb.: force 21.8% Step Time Lambda 26718500 534370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12355e+03 1.22680e+04 2.40182e+01 5.06936e+01 -9.10828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46639e+04 -1.52423e+04 -1.25523e+05 3.14287e+04 -9.40941e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 7.51064e+00 1.96948e-04 DD step 26718999 load imb.: force 22.2% Step Time Lambda 26719000 534380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95508e+03 1.22128e+04 5.75984e+01 5.94507e+01 -9.10473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50104e+04 -1.51788e+04 -1.25952e+05 3.14486e+04 -9.45030e+04 Temperature Pressure (bar) Constr. rmsd 3.00821e+02 -5.02023e+01 2.02908e-04 DD step 26719499 load imb.: force 23.9% Step Time Lambda 26719500 534390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91746e+03 1.25858e+04 2.67199e+01 5.04914e+01 -9.11854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54443e+04 -1.54509e+04 -1.26500e+05 3.09498e+04 -9.55503e+04 Temperature Pressure (bar) Constr. rmsd 2.96050e+02 -6.42616e+01 1.99243e-04 DD step 26719999 load imb.: force 18.0% Step Time Lambda 26720000 534400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16738e+03 1.21471e+04 3.10061e+01 5.27511e+01 -9.11683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38154e+04 -1.52759e+04 -1.24861e+05 3.13334e+04 -9.35279e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 -3.80354e+01 1.92188e-04 DD step 26720499 load imb.: force 20.4% Step Time Lambda 26720500 534410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77567e+03 1.23252e+04 2.01543e+01 6.36852e+01 -9.15117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46569e+04 -1.51207e+04 -1.26105e+05 3.16442e+04 -9.44603e+04 Temperature Pressure (bar) Constr. rmsd 3.02693e+02 -2.69634e+01 1.95481e-04 DD step 26720999 load imb.: force 18.7% Step Time Lambda 26721000 534420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94838e+03 1.23100e+04 2.96600e+01 6.42558e+01 -9.16582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46341e+04 -1.52190e+04 -1.26159e+05 3.13402e+04 -9.48187e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 -5.29178e+01 1.92863e-04 DD step 26721499 load imb.: force 23.0% Step Time Lambda 26721500 534430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90710e+03 1.21846e+04 2.45263e+01 6.27211e+01 -9.11286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49457e+04 -1.52563e+04 -1.26152e+05 3.14088e+04 -9.47429e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 -1.96433e+01 1.93622e-04 DD step 26721999 load imb.: force 17.6% Step Time Lambda 26722000 534440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99985e+03 1.22163e+04 4.29667e+01 4.41917e+01 -9.10629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46447e+04 -1.51455e+04 -1.25550e+05 3.16157e+04 -9.39342e+04 Temperature Pressure (bar) Constr. rmsd 3.02419e+02 -1.34617e+01 2.04233e-04 DD step 26722499 load imb.: force 19.7% Step Time Lambda 26722500 534450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98207e+03 1.22854e+04 2.31134e+01 4.99759e+01 -9.12113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43103e+04 -1.52271e+04 -1.25408e+05 3.14512e+04 -9.39571e+04 Temperature Pressure (bar) Constr. rmsd 3.00846e+02 -4.17195e+01 1.94815e-04 DD step 26722999 load imb.: force 23.3% Step Time Lambda 26723000 534460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05490e+03 1.22432e+04 2.96121e+01 5.81809e+01 -9.09438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48928e+04 -1.53021e+04 -1.25753e+05 3.12427e+04 -9.45101e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 7.81084e+00 1.94335e-04 DD step 26723499 load imb.: force 19.4% Step Time Lambda 26723500 534470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97859e+03 1.22380e+04 2.45118e+01 5.11604e+01 -9.06863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51292e+04 -1.51128e+04 -1.25636e+05 3.11787e+04 -9.44572e+04 Temperature Pressure (bar) Constr. rmsd 2.98239e+02 1.14327e+02 1.97467e-04 DD step 26723999 load imb.: force 24.1% Step Time Lambda 26724000 534480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90726e+03 1.21543e+04 1.79285e+01 4.25775e+01 -9.11654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41166e+04 -1.51793e+04 -1.25339e+05 3.11087e+04 -9.42305e+04 Temperature Pressure (bar) Constr. rmsd 2.97570e+02 -3.83138e+01 1.86523e-04 DD step 26724499 load imb.: force 20.3% Step Time Lambda 26724500 534490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83850e+03 1.22684e+04 3.21177e+01 4.78638e+01 -9.10044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50614e+04 -1.51810e+04 -1.26060e+05 3.15995e+04 -9.44604e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 -1.96114e+01 1.96390e-04 DD step 26724999 load imb.: force 23.2% Step Time Lambda 26725000 534500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77721e+03 1.22108e+04 3.83547e+01 6.53101e+01 -9.15241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44167e+04 -1.50790e+04 -1.25928e+05 3.12956e+04 -9.46326e+04 Temperature Pressure (bar) Constr. rmsd 2.99357e+02 4.44605e+00 1.91809e-04 DD step 26725499 load imb.: force 24.1% Step Time Lambda 26725500 534510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13607e+03 1.22232e+04 2.94610e+01 5.81485e+01 -9.05247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46275e+04 -1.51918e+04 -1.24897e+05 3.11918e+04 -9.37053e+04 Temperature Pressure (bar) Constr. rmsd 2.98364e+02 -4.59836e-02 1.93887e-04 DD step 26725999 load imb.: force 20.2% Step Time Lambda 26726000 534520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21155e+03 1.22807e+04 2.59912e+01 4.92620e+01 -9.07418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44885e+04 -1.53492e+04 -1.25012e+05 3.12204e+04 -9.37916e+04 Temperature Pressure (bar) Constr. rmsd 2.98638e+02 -6.61875e+01 1.98973e-04 DD step 26726499 load imb.: force 21.0% Step Time Lambda 26726500 534530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03943e+03 1.24503e+04 3.19978e+01 6.06782e+01 -9.08599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57188e+04 -1.53694e+04 -1.26366e+05 3.17112e+04 -9.46545e+04 Temperature Pressure (bar) Constr. rmsd 3.03333e+02 2.12144e+01 1.94236e-04 DD step 26726999 load imb.: force 21.1% Step Time Lambda 26727000 534540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08643e+03 1.23799e+04 2.15209e+01 5.05060e+01 -9.09261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.53699e+04 -1.25661e+05 3.15649e+04 -9.40965e+04 Temperature Pressure (bar) Constr. rmsd 3.01934e+02 2.96216e+01 2.02358e-04 DD step 26727499 load imb.: force 20.3% Step Time Lambda 26727500 534550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92752e+03 1.23259e+04 2.95899e+01 7.51484e+01 -9.05126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53316e+04 -1.51609e+04 -1.25647e+05 3.12921e+04 -9.43548e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 1.11357e+01 1.98622e-04 DD step 26727999 load imb.: force 20.7% Step Time Lambda 26728000 534560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86910e+03 1.22824e+04 3.30647e+01 5.61993e+01 -9.10691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49976e+04 -1.51863e+04 -1.26012e+05 3.15726e+04 -9.44396e+04 Temperature Pressure (bar) Constr. rmsd 3.02008e+02 7.20947e+01 1.91501e-04 DD step 26728499 load imb.: force 20.9% Step Time Lambda 26728500 534570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96395e+03 1.22560e+04 2.43383e+01 4.70141e+01 -9.10277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50220e+04 -1.51697e+04 -1.25928e+05 3.09112e+04 -9.50169e+04 Temperature Pressure (bar) Constr. rmsd 2.95681e+02 7.36373e+00 1.95596e-04 DD step 26728999 load imb.: force 19.0% Step Time Lambda 26729000 534580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91778e+03 1.22118e+04 3.40993e+01 7.47916e+01 -9.14400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49771e+04 -1.52342e+04 -1.26413e+05 3.16225e+04 -9.47904e+04 Temperature Pressure (bar) Constr. rmsd 3.02484e+02 5.02073e+01 1.90132e-04 DD step 26729499 load imb.: force 18.5% Step Time Lambda 26729500 534590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08904e+03 1.23476e+04 2.86687e+01 4.90688e+01 -9.06641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46683e+04 -1.52722e+04 -1.25090e+05 3.13157e+04 -9.37744e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 3.96264e+01 1.97458e-04 DD step 26729999 load imb.: force 21.4% Step Time Lambda 26730000 534600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03001e+03 1.23722e+04 2.29472e+01 6.64709e+01 -9.04940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45622e+04 -1.53562e+04 -1.24921e+05 3.14007e+04 -9.35201e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 -3.93313e+01 1.98807e-04 DD step 26730499 load imb.: force 20.8% Step Time Lambda 26730500 534610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20021e+03 1.23197e+04 2.62244e+01 6.00380e+01 -9.12128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45874e+04 -1.53478e+04 -1.25542e+05 3.12657e+04 -9.42762e+04 Temperature Pressure (bar) Constr. rmsd 2.99071e+02 4.44877e+01 1.95501e-04 DD step 26730999 load imb.: force 19.6% Step Time Lambda 26731000 534620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23806e+03 1.22622e+04 1.59260e+01 8.75440e+01 -9.09146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44402e+04 -1.54130e+04 -1.25164e+05 3.10530e+04 -9.41110e+04 Temperature Pressure (bar) Constr. rmsd 2.97037e+02 -7.23612e+01 1.93606e-04 DD step 26731499 load imb.: force 20.6% Step Time Lambda 26731500 534630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02658e+03 1.21744e+04 2.61906e+01 7.88379e+01 -9.08877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42956e+04 -1.51907e+04 -1.25068e+05 3.07338e+04 -9.43341e+04 Temperature Pressure (bar) Constr. rmsd 2.93983e+02 -3.12009e+01 1.93270e-04 DD step 26731999 load imb.: force 22.9% Step Time Lambda 26732000 534640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00933e+03 1.21682e+04 2.39730e+01 7.30462e+01 -9.05880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48790e+04 -1.51911e+04 -1.25384e+05 3.15069e+04 -9.38767e+04 Temperature Pressure (bar) Constr. rmsd 3.01379e+02 1.09452e+02 1.85811e-04 DD step 26732499 load imb.: force 19.4% Step Time Lambda 26732500 534650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07558e+03 1.22385e+04 2.44508e+01 6.62671e+01 -9.06762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51618e+04 -1.52465e+04 -1.25680e+05 3.18289e+04 -9.38507e+04 Temperature Pressure (bar) Constr. rmsd 3.04459e+02 1.30095e+02 1.91271e-04 DD step 26732999 load imb.: force 20.4% Step Time Lambda 26733000 534660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87397e+03 1.25431e+04 2.96934e+01 6.79292e+01 -9.04066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52618e+04 -1.54356e+04 -1.25589e+05 3.15551e+04 -9.40342e+04 Temperature Pressure (bar) Constr. rmsd 3.01840e+02 4.71441e+01 2.03200e-04 DD step 26733499 load imb.: force 17.8% Step Time Lambda 26733500 534670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14399e+03 1.20938e+04 2.96748e+01 4.48615e+01 -9.14240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43177e+04 -1.51250e+04 -1.25554e+05 3.16365e+04 -9.39179e+04 Temperature Pressure (bar) Constr. rmsd 3.02618e+02 9.35876e+01 2.06569e-04 DD step 26733999 load imb.: force 18.6% Step Time Lambda 26734000 534680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05025e+03 1.22338e+04 2.72012e+01 4.39209e+01 -9.09567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47399e+04 -1.51091e+04 -1.25451e+05 3.15066e+04 -9.39439e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 -1.44025e+01 1.93159e-04 DD step 26734499 load imb.: force 21.1% Step Time Lambda 26734500 534690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16496e+03 1.22422e+04 3.73530e+01 7.08140e+01 -9.07853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43833e+04 -1.52857e+04 -1.24939e+05 3.15682e+04 -9.33707e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 -6.16197e+01 1.95687e-04 DD step 26734999 load imb.: force 22.6% Step Time Lambda 26735000 534700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97297e+03 1.22343e+04 2.78922e+01 4.82009e+01 -9.13401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41679e+04 -1.51353e+04 -1.25360e+05 3.11143e+04 -9.42456e+04 Temperature Pressure (bar) Constr. rmsd 2.97623e+02 1.59398e+01 2.02746e-04 DD step 26735499 load imb.: force 20.9% Step Time Lambda 26735500 534710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98850e+03 1.22327e+04 3.88224e+01 7.40070e+01 -9.09424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43771e+04 -1.52101e+04 -1.25196e+05 3.20174e+04 -9.31782e+04 Temperature Pressure (bar) Constr. rmsd 3.06262e+02 -1.43899e+00 2.03969e-04 DD step 26735999 load imb.: force 22.6% Step Time Lambda 26736000 534720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00644e+03 1.21836e+04 2.62696e+01 8.23650e+01 -9.16591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46829e+04 -1.50826e+04 -1.26126e+05 3.19249e+04 -9.42011e+04 Temperature Pressure (bar) Constr. rmsd 3.05377e+02 -6.81760e+00 2.10944e-04 DD step 26736499 load imb.: force 20.8% Step Time Lambda 26736500 534730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86765e+03 1.22172e+04 3.77331e+01 8.38625e+01 -9.08683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47119e+04 -1.51352e+04 -1.25509e+05 3.14174e+04 -9.40915e+04 Temperature Pressure (bar) Constr. rmsd 3.00523e+02 6.27479e+01 1.95821e-04 DD step 26736999 load imb.: force 25.4% Step Time Lambda 26737000 534740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11733e+03 1.21683e+04 3.46721e+01 6.15647e+01 -9.13409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48122e+04 -1.52699e+04 -1.26041e+05 3.13341e+04 -9.47071e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 -2.51679e+01 1.99156e-04 DD step 26737499 load imb.: force 19.4% Step Time Lambda 26737500 534750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94359e+03 1.23095e+04 2.74065e+01 6.42150e+01 -9.08640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45526e+04 -1.51849e+04 -1.25257e+05 3.16566e+04 -9.36002e+04 Temperature Pressure (bar) Constr. rmsd 3.02811e+02 2.61724e+01 1.94877e-04 DD step 26737999 load imb.: force 25.2% Step Time Lambda 26738000 534760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89457e+03 1.18014e+04 1.61314e+01 5.46802e+01 -9.07639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37239e+04 -1.48709e+04 -1.24592e+05 3.12746e+04 -9.33173e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 -3.35811e+01 1.92544e-04 DD step 26738499 load imb.: force 21.6% Step Time Lambda 26738500 534770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95356e+03 1.21765e+04 2.69491e+01 5.68303e+01 -9.08179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48731e+04 -1.51634e+04 -1.25641e+05 3.13533e+04 -9.42873e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 -4.41971e+01 2.12837e-04 DD step 26738999 load imb.: force 20.5% Step Time Lambda 26739000 534780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93202e+03 1.22157e+04 3.11410e+01 6.74949e+01 -9.13521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44888e+04 -1.51002e+04 -1.25695e+05 3.13948e+04 -9.43000e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 2.45597e+01 2.05630e-04 DD step 26739499 load imb.: force 21.0% Step Time Lambda 26739500 534790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95231e+03 1.23231e+04 3.48306e+01 5.69524e+01 -9.07524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50255e+04 -1.51850e+04 -1.25596e+05 3.12322e+04 -9.43635e+04 Temperature Pressure (bar) Constr. rmsd 2.98752e+02 -1.27470e+01 1.95432e-04 DD step 26739999 load imb.: force 22.9% Step Time Lambda 26740000 534800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13402e+03 1.22186e+04 2.09038e+01 8.90156e+01 -9.10118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47947e+04 -1.53457e+04 -1.25690e+05 3.12287e+04 -9.44610e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 3.00876e+01 1.97840e-04 DD step 26740499 load imb.: force 21.2% Step Time Lambda 26740500 534810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05628e+03 1.19895e+04 4.41092e+01 5.53676e+01 -9.08700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42962e+04 -1.50823e+04 -1.25103e+05 3.10972e+04 -9.40060e+04 Temperature Pressure (bar) Constr. rmsd 2.97459e+02 8.60541e+01 1.97266e-04 DD step 26740999 load imb.: force 22.0% Step Time Lambda 26741000 534820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02165e+03 1.24030e+04 3.62226e+01 7.61752e+01 -9.05198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50767e+04 -1.53163e+04 -1.25376e+05 3.11546e+04 -9.42212e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 -6.33285e+00 2.06112e-04 DD step 26741499 load imb.: force 20.0% Step Time Lambda 26741500 534830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10826e+03 1.21960e+04 2.28145e+01 5.84313e+01 -9.14717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40304e+04 -1.53016e+04 -1.25418e+05 3.17235e+04 -9.36946e+04 Temperature Pressure (bar) Constr. rmsd 3.03451e+02 -3.90544e+01 1.92232e-04 DD step 26741999 load imb.: force 20.1% Step Time Lambda 26742000 534840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23369e+03 1.21518e+04 3.40545e+01 5.49113e+01 -9.09387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45730e+04 -1.52607e+04 -1.25298e+05 3.12488e+04 -9.40491e+04 Temperature Pressure (bar) Constr. rmsd 2.98910e+02 5.65574e+01 1.85124e-04 DD step 26742499 load imb.: force 20.0% Step Time Lambda 26742500 534850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12494e+03 1.24423e+04 4.03723e+01 9.18504e+01 -9.13572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47156e+04 -1.53876e+04 -1.25761e+05 3.15104e+04 -9.42506e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 6.76681e+00 1.83601e-04 DD step 26742999 load imb.: force 19.5% Step Time Lambda 26743000 534860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09763e+03 1.20212e+04 1.80945e+01 5.60737e+01 -9.08315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42844e+04 -1.50776e+04 -1.25000e+05 3.12038e+04 -9.37967e+04 Temperature Pressure (bar) Constr. rmsd 2.98479e+02 4.33690e+01 1.86442e-04 DD step 26743499 load imb.: force 17.8% Step Time Lambda 26743500 534870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05188e+03 1.23030e+04 4.34413e+01 6.87484e+01 -9.08968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52539e+04 -1.53552e+04 -1.26039e+05 3.11685e+04 -9.48704e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 7.70852e+00 1.93827e-04 DD step 26743999 load imb.: force 23.3% Step Time Lambda 26744000 534880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03898e+03 1.23110e+04 4.62898e+01 6.30839e+01 -9.09365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47199e+04 -1.53240e+04 -1.25521e+05 3.11255e+04 -9.43955e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 2.75377e+01 1.97347e-04 DD step 26744499 load imb.: force 20.4% Step Time Lambda 26744500 534890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05247e+03 1.18544e+04 1.84802e+01 5.71096e+01 -9.10805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38239e+04 -1.50857e+04 -1.25008e+05 3.17346e+04 -9.32730e+04 Temperature Pressure (bar) Constr. rmsd 3.03557e+02 1.21047e+02 2.01805e-04 DD step 26744999 load imb.: force 19.7% Step Time Lambda 26745000 534900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05685e+03 1.23399e+04 3.75032e+01 7.21253e+01 -9.10747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48967e+04 -1.52385e+04 -1.25704e+05 3.15965e+04 -9.41071e+04 Temperature Pressure (bar) Constr. rmsd 3.02236e+02 2.86119e+01 1.99241e-04 DD step 26745499 load imb.: force 20.0% Step Time Lambda 26745500 534910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05294e+03 1.22513e+04 1.62266e+01 5.24438e+01 -9.07502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46601e+04 -1.52009e+04 -1.25238e+05 3.10076e+04 -9.42307e+04 Temperature Pressure (bar) Constr. rmsd 2.96603e+02 -6.79292e+01 1.90478e-04 DD step 26745999 load imb.: force 22.3% Step Time Lambda 26746000 534920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88913e+03 1.23199e+04 3.26343e+01 6.16053e+01 -9.11440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48237e+04 -1.54611e+04 -1.26126e+05 3.07801e+04 -9.53455e+04 Temperature Pressure (bar) Constr. rmsd 2.94426e+02 8.58722e+01 1.91737e-04 DD step 26746499 load imb.: force 21.2% Step Time Lambda 26746500 534930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15543e+03 1.23405e+04 3.16321e+01 5.18516e+01 -9.14078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52128e+04 -1.52867e+04 -1.26328e+05 3.11729e+04 -9.51550e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 1.02378e+02 2.02713e-04 DD step 26746999 load imb.: force 22.3% Step Time Lambda 26747000 534940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20614e+03 1.21291e+04 4.27114e+01 6.84877e+01 -9.14219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48144e+04 -1.51604e+04 -1.25950e+05 3.11595e+04 -9.47908e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 4.40194e+00 1.96037e-04 DD step 26747499 load imb.: force 21.9% Step Time Lambda 26747500 534950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99658e+03 1.22210e+04 3.11962e+01 6.31800e+01 -9.11334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47098e+04 -1.52544e+04 -1.25786e+05 3.11858e+04 -9.45997e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 6.20054e+01 1.95651e-04 DD step 26747999 load imb.: force 18.2% Step Time Lambda 26748000 534960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92364e+03 1.22022e+04 3.49186e+01 5.18270e+01 -9.15014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42087e+04 -1.52673e+04 -1.25765e+05 3.12957e+04 -9.44691e+04 Temperature Pressure (bar) Constr. rmsd 2.99359e+02 1.17537e+01 1.85228e-04 DD step 26748499 load imb.: force 21.3% Step Time Lambda 26748500 534970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16519e+03 1.24938e+04 3.70084e+01 4.69898e+01 -9.13300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49806e+04 -1.54188e+04 -1.25986e+05 3.12843e+04 -9.47022e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 -2.84364e+01 2.07049e-04 DD step 26748999 load imb.: force 20.0% Step Time Lambda 26749000 534980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26017e+03 1.21211e+04 2.58882e+01 5.96185e+01 -9.14847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40630e+04 -1.51765e+04 -1.25257e+05 3.08688e+04 -9.43886e+04 Temperature Pressure (bar) Constr. rmsd 2.95275e+02 8.68580e+00 1.79595e-04 DD step 26749499 load imb.: force 21.9% Step Time Lambda 26749500 534990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04973e+03 1.21764e+04 3.56821e+01 7.45448e+01 -9.06156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48230e+04 -1.51007e+04 -1.25203e+05 3.13484e+04 -9.38545e+04 Temperature Pressure (bar) Constr. rmsd 2.99862e+02 4.10696e+00 1.93144e-04 DD step 26749999 load imb.: force 21.1% Step Time Lambda 26750000 535000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90011e+03 1.22106e+04 3.96710e+01 7.32166e+01 -9.04885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46499e+04 -1.51407e+04 -1.25056e+05 3.07924e+04 -9.42631e+04 Temperature Pressure (bar) Constr. rmsd 2.94544e+02 3.85517e+01 1.91966e-04 DD step 26750499 load imb.: force 24.4% Step Time Lambda 26750500 535010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10291e+03 1.25431e+04 2.90465e+01 9.34131e+01 -9.10205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55492e+04 -1.53506e+04 -1.26152e+05 3.14020e+04 -9.47499e+04 Temperature Pressure (bar) Constr. rmsd 3.00375e+02 1.71268e+01 1.97658e-04 DD step 26750999 load imb.: force 22.3% Step Time Lambda 26751000 535020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97571e+03 1.25721e+04 3.29776e+01 6.63289e+01 -9.09185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52891e+04 -1.52577e+04 -1.25818e+05 3.08806e+04 -9.49375e+04 Temperature Pressure (bar) Constr. rmsd 2.95388e+02 2.37781e+01 1.98316e-04 DD step 26751499 load imb.: force 20.3% Step Time Lambda 26751500 535030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10613e+03 1.23592e+04 3.68013e+01 6.84690e+01 -9.12589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49088e+04 -1.53127e+04 -1.25910e+05 3.12694e+04 -9.46404e+04 Temperature Pressure (bar) Constr. rmsd 2.99108e+02 -5.71442e+00 1.93881e-04 DD step 26751999 load imb.: force 20.6% Step Time Lambda 26752000 535040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04332e+03 1.20424e+04 2.18896e+01 6.15959e+01 -9.15684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48656e+04 -1.50562e+04 -1.26321e+05 3.12789e+04 -9.50422e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 4.26637e+01 1.99119e-04 DD step 26752499 load imb.: force 23.5% Step Time Lambda 26752500 535050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14263e+03 1.22333e+04 4.15936e+01 6.31062e+01 -9.12865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44557e+04 -1.51806e+04 -1.25442e+05 3.09090e+04 -9.45333e+04 Temperature Pressure (bar) Constr. rmsd 2.95659e+02 2.03726e+01 1.90573e-04 DD step 26752999 load imb.: force 19.1% Step Time Lambda 26753000 535060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07411e+03 1.21864e+04 3.56609e+01 5.58904e+01 -9.14730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45602e+04 -1.51192e+04 -1.25800e+05 3.16350e+04 -9.41652e+04 Temperature Pressure (bar) Constr. rmsd 3.02605e+02 3.80824e+01 2.06362e-04 DD step 26753499 load imb.: force 24.1% Step Time Lambda 26753500 535070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12968e+03 1.22566e+04 1.90577e+01 6.51251e+01 -9.14948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50606e+04 -1.53626e+04 -1.26447e+05 3.14317e+04 -9.50157e+04 Temperature Pressure (bar) Constr. rmsd 3.00659e+02 -2.13465e+01 2.00903e-04 DD step 26753999 load imb.: force 21.6% Step Time Lambda 26754000 535080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99857e+03 1.22458e+04 2.81966e+01 5.95082e+01 -9.08615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49584e+04 -1.51054e+04 -1.25593e+05 3.15375e+04 -9.40557e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 -3.94418e+01 2.01681e-04 DD step 26754499 load imb.: force 20.9% Step Time Lambda 26754500 535090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05961e+03 1.23930e+04 2.84236e+01 3.61606e+01 -9.15591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52139e+04 -1.52895e+04 -1.26545e+05 3.11257e+04 -9.54197e+04 Temperature Pressure (bar) Constr. rmsd 2.97733e+02 1.15442e+02 1.85577e-04 DD step 26754999 load imb.: force 21.9% Step Time Lambda 26755000 535100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07688e+03 1.22868e+04 4.97338e+01 5.47561e+01 -9.08437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47438e+04 -1.52363e+04 -1.25356e+05 3.12638e+04 -9.40920e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 -7.65476e+01 1.98409e-04 DD step 26755499 load imb.: force 21.5% Step Time Lambda 26755500 535110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13956e+03 1.23351e+04 3.13998e+01 7.84060e+01 -9.13116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43682e+04 -1.51783e+04 -1.25274e+05 3.14099e+04 -9.38638e+04 Temperature Pressure (bar) Constr. rmsd 3.00451e+02 -1.77360e+01 1.92049e-04 DD step 26755999 load imb.: force 22.7% Step Time Lambda 26756000 535120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98997e+03 1.22295e+04 3.98369e+01 6.20750e+01 -9.07383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50021e+04 -1.53239e+04 -1.25743e+05 3.17004e+04 -9.40426e+04 Temperature Pressure (bar) Constr. rmsd 3.03230e+02 1.03523e+02 2.00156e-04 DD step 26756499 load imb.: force 22.2% Step Time Lambda 26756500 535130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89998e+03 1.22529e+04 2.89907e+01 6.90820e+01 -9.05645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50133e+04 -1.51691e+04 -1.25496e+05 3.12669e+04 -9.42291e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 -3.19941e+00 1.98226e-04 DD step 26756999 load imb.: force 21.8% Step Time Lambda 26757000 535140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06006e+03 1.23992e+04 2.51347e+01 5.49310e+01 -9.10812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47588e+04 -1.52756e+04 -1.25576e+05 3.15713e+04 -9.40050e+04 Temperature Pressure (bar) Constr. rmsd 3.01995e+02 -4.67030e+01 2.00589e-04 DD step 26757499 load imb.: force 17.7% Step Time Lambda 26757500 535150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07054e+03 1.23041e+04 3.33059e+01 7.62023e+01 -9.16507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43389e+04 -1.51299e+04 -1.25635e+05 3.12254e+04 -9.44100e+04 Temperature Pressure (bar) Constr. rmsd 2.98686e+02 -9.77278e+01 1.91527e-04 DD step 26757999 load imb.: force 23.0% Step Time Lambda 26758000 535160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89809e+03 1.21249e+04 4.07737e+01 5.83263e+01 -9.07762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46784e+04 -1.51826e+04 -1.25515e+05 3.10403e+04 -9.44749e+04 Temperature Pressure (bar) Constr. rmsd 2.96915e+02 -5.75952e+01 1.92732e-04 DD step 26758499 load imb.: force 22.5% Step Time Lambda 26758500 535170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22192e+03 1.20714e+04 3.26911e+01 5.28840e+01 -9.13061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46850e+04 -1.52251e+04 -1.25837e+05 3.12449e+04 -9.45924e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 7.72928e+01 1.93246e-04 DD step 26758999 load imb.: force 25.1% Step Time Lambda 26759000 535180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02058e+03 1.21486e+04 3.17913e+01 5.73417e+01 -9.07540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46200e+04 -1.53222e+04 -1.25438e+05 3.14197e+04 -9.40183e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 8.37129e+01 1.93229e-04 DD step 26759499 load imb.: force 21.5% Step Time Lambda 26759500 535190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21190e+03 1.21932e+04 3.10651e+01 5.60541e+01 -9.08572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47861e+04 -1.53051e+04 -1.25456e+05 3.12641e+04 -9.41921e+04 Temperature Pressure (bar) Constr. rmsd 2.99056e+02 -6.17213e+01 1.85091e-04 DD step 26759999 load imb.: force 25.0% Step Time Lambda 26760000 535200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93840e+03 1.21640e+04 3.12278e+01 5.16951e+01 -9.07486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50898e+04 -1.52341e+04 -1.25887e+05 3.18995e+04 -9.39877e+04 Temperature Pressure (bar) Constr. rmsd 3.05134e+02 -1.65525e+01 2.15645e-04 DD step 26760499 load imb.: force 20.6% Step Time Lambda 26760500 535210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17956e+03 1.24050e+04 5.21110e+01 6.56911e+01 -9.08751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52528e+04 -1.54338e+04 -1.25859e+05 3.14513e+04 -9.44081e+04 Temperature Pressure (bar) Constr. rmsd 3.00847e+02 1.61542e+01 1.95658e-04 DD step 26760999 load imb.: force 24.1% Step Time Lambda 26761000 535220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94540e+03 1.22005e+04 4.32156e+01 5.44117e+01 -9.05187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52927e+04 -1.52556e+04 -1.25823e+05 3.11019e+04 -9.47215e+04 Temperature Pressure (bar) Constr. rmsd 2.97505e+02 -2.28037e+01 1.92481e-04 DD step 26761499 load imb.: force 21.3% Step Time Lambda 26761500 535230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01471e+03 1.21458e+04 3.84173e+01 5.94163e+01 -9.13570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42095e+04 -1.51224e+04 -1.25430e+05 3.12125e+04 -9.42179e+04 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 -8.08912e+01 1.91352e-04 DD step 26761999 load imb.: force 25.1% Step Time Lambda 26762000 535240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09737e+03 1.22694e+04 4.48854e+01 7.92216e+01 -9.07892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49370e+04 -1.52574e+04 -1.25493e+05 3.13674e+04 -9.41253e+04 Temperature Pressure (bar) Constr. rmsd 3.00044e+02 2.00991e+01 2.04435e-04 DD step 26762499 load imb.: force 18.6% Step Time Lambda 26762500 535250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15579e+03 1.23207e+04 4.25273e+01 5.35117e+01 -9.12043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55159e+04 -1.53718e+04 -1.26520e+05 3.12796e+04 -9.52399e+04 Temperature Pressure (bar) Constr. rmsd 2.99204e+02 2.91120e+00 1.99685e-04 DD step 26762999 load imb.: force 23.8% Step Time Lambda 26763000 535260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14490e+03 1.22270e+04 4.17968e+01 7.09219e+01 -9.07817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48093e+04 -1.52798e+04 -1.25386e+05 3.13820e+04 -9.40042e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 -2.18038e+01 1.94952e-04 DD step 26763499 load imb.: force 20.1% Step Time Lambda 26763500 535270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04683e+03 1.22773e+04 4.54330e+01 6.23543e+01 -9.15939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48954e+04 -1.53022e+04 -1.26360e+05 3.15780e+04 -9.47816e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 8.86770e+01 1.87467e-04 DD step 26763999 load imb.: force 28.0% Step Time Lambda 26764000 535280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15710e+03 1.20887e+04 4.19390e+01 6.86848e+01 -9.11810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48038e+04 -1.52770e+04 -1.25905e+05 3.13236e+04 -9.45817e+04 Temperature Pressure (bar) Constr. rmsd 2.99626e+02 1.22744e+02 1.90909e-04 DD step 26764499 load imb.: force 18.5% Step Time Lambda 26764500 535290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30644e+03 1.22180e+04 3.25837e+01 6.90099e+01 -9.08740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48613e+04 -1.53169e+04 -1.25426e+05 3.10728e+04 -9.43534e+04 Temperature Pressure (bar) Constr. rmsd 2.97227e+02 -2.07292e+01 2.03490e-04 DD step 26764999 load imb.: force 18.6% Step Time Lambda 26765000 535300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17807e+03 1.23000e+04 5.09650e+01 5.68994e+01 -9.08509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49733e+04 -1.52294e+04 -1.25468e+05 3.09940e+04 -9.44738e+04 Temperature Pressure (bar) Constr. rmsd 2.96472e+02 -6.24749e+01 1.89685e-04 DD step 26765499 load imb.: force 19.4% Step Time Lambda 26765500 535310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21421e+03 1.23013e+04 4.06764e+01 8.02840e+01 -9.14108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57416e+04 -1.53377e+04 -1.26854e+05 3.17311e+04 -9.51225e+04 Temperature Pressure (bar) Constr. rmsd 3.03524e+02 4.12461e+00 1.95346e-04 DD step 26765999 load imb.: force 24.0% Step Time Lambda 26766000 535320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04310e+03 1.23814e+04 2.61980e+01 6.12255e+01 -9.02697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53355e+04 -1.53182e+04 -1.25411e+05 3.13669e+04 -9.40445e+04 Temperature Pressure (bar) Constr. rmsd 3.00040e+02 2.93856e+01 2.03312e-04 DD step 26766499 load imb.: force 23.4% Step Time Lambda 26766500 535330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13291e+03 1.21885e+04 2.37666e+01 6.54123e+01 -9.09436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46443e+04 -1.52050e+04 -1.25382e+05 3.14912e+04 -9.38911e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 1.26709e+02 1.97353e-04 DD step 26766999 load imb.: force 17.6% Step Time Lambda 26767000 535340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26590e+03 1.21547e+04 5.59618e+01 6.83361e+01 -9.08572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47211e+04 -1.53003e+04 -1.25334e+05 3.18713e+04 -9.34624e+04 Temperature Pressure (bar) Constr. rmsd 3.04864e+02 7.26760e+00 2.11002e-04 DD step 26767499 load imb.: force 18.6% Step Time Lambda 26767500 535350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91687e+03 1.20495e+04 4.25773e+01 8.41187e+01 -9.10242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50953e+04 -1.51181e+04 -1.26144e+05 3.13048e+04 -9.48396e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 3.13255e+01 1.83690e-04 DD step 26767999 load imb.: force 21.2% Step Time Lambda 26768000 535360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03679e+03 1.21444e+04 2.65904e+01 5.46124e+01 -9.13042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48115e+04 -1.52341e+04 -1.26087e+05 3.08165e+04 -9.52709e+04 Temperature Pressure (bar) Constr. rmsd 2.94775e+02 2.05520e+01 1.92776e-04 DD step 26768499 load imb.: force 21.0% Step Time Lambda 26768500 535370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93935e+03 1.21661e+04 2.72016e+01 7.47833e+01 -9.09695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42108e+04 -1.51442e+04 -1.25117e+05 3.14048e+04 -9.37123e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 1.78761e+01 2.08122e-04 DD step 26768999 load imb.: force 22.8% Step Time Lambda 26769000 535380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05685e+03 1.22667e+04 2.87808e+01 3.80482e+01 -9.08264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50670e+04 -1.53064e+04 -1.25810e+05 3.12709e+04 -9.45387e+04 Temperature Pressure (bar) Constr. rmsd 2.99121e+02 -6.56384e+01 1.95234e-04 DD step 26769499 load imb.: force 18.8% Step Time Lambda 26769500 535390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97035e+03 1.19410e+04 3.00680e+01 8.26354e+01 -9.11552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47078e+04 -1.53048e+04 -1.26144e+05 3.10383e+04 -9.51055e+04 Temperature Pressure (bar) Constr. rmsd 2.96897e+02 -1.14621e+01 2.04841e-04 DD step 26769999 load imb.: force 19.9% Step Time Lambda 26770000 535400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06247e+03 1.23559e+04 4.14167e+01 5.89038e+01 -9.12842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53236e+04 -1.52512e+04 -1.26340e+05 3.15307e+04 -9.48096e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 4.23440e+01 2.02794e-04 DD step 26770499 load imb.: force 22.0% Step Time Lambda 26770500 535410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14496e+03 1.21929e+04 3.34961e+01 5.20559e+01 -9.05237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51330e+04 -1.52469e+04 -1.25480e+05 3.14643e+04 -9.40158e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 2.22873e+00 1.92305e-04 DD step 26770999 load imb.: force 20.3% Step Time Lambda 26771000 535420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32075e+03 1.24889e+04 3.17984e+01 4.13588e+01 -9.07839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56003e+04 -1.54236e+04 -1.25925e+05 3.10145e+04 -9.49104e+04 Temperature Pressure (bar) Constr. rmsd 2.96669e+02 -7.19420e+01 1.89922e-04 DD step 26771499 load imb.: force 19.0% Step Time Lambda 26771500 535430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19263e+03 1.23249e+04 3.23170e+01 6.96504e+01 -9.16232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47037e+04 -1.53641e+04 -1.26072e+05 3.12709e+04 -9.48007e+04 Temperature Pressure (bar) Constr. rmsd 2.99121e+02 5.71230e+01 1.88852e-04 DD step 26771999 load imb.: force 18.2% Step Time Lambda 26772000 535440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06143e+03 1.23744e+04 4.31435e+01 4.73634e+01 -9.07328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49640e+04 -1.53309e+04 -1.25501e+05 3.18084e+04 -9.36929e+04 Temperature Pressure (bar) Constr. rmsd 3.04263e+02 -3.38958e+01 2.01664e-04 DD step 26772499 load imb.: force 22.9% Step Time Lambda 26772500 535450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10022e+03 1.21488e+04 3.18610e+01 9.03280e+01 -9.10724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43195e+04 -1.52231e+04 -1.25244e+05 3.14012e+04 -9.38426e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 -5.91107e+01 2.01577e-04 DD step 26772999 load imb.: force 22.5% Step Time Lambda 26773000 535460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02725e+03 1.22104e+04 3.52921e+01 5.46356e+01 -9.10089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41148e+04 -1.51321e+04 -1.24928e+05 3.08259e+04 -9.41024e+04 Temperature Pressure (bar) Constr. rmsd 2.94864e+02 -7.63438e+00 1.89930e-04 DD step 26773499 load imb.: force 20.6% Step Time Lambda 26773500 535470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22171e+03 1.22349e+04 3.07833e+01 6.98491e+01 -9.08140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52019e+04 -1.53497e+04 -1.25808e+05 3.12310e+04 -9.45773e+04 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 4.11979e+01 1.94243e-04 DD step 26773999 load imb.: force 18.7% Step Time Lambda 26774000 535480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10245e+03 1.22356e+04 3.73651e+01 8.10701e+01 -9.12217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49116e+04 -1.52279e+04 -1.25905e+05 3.11608e+04 -9.47439e+04 Temperature Pressure (bar) Constr. rmsd 2.98068e+02 -4.54408e+01 1.95333e-04 DD step 26774499 load imb.: force 18.5% Step Time Lambda 26774500 535490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16603e+03 1.22040e+04 3.50784e+01 5.47912e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46143e+04 -1.52969e+04 -1.25610e+05 3.14074e+04 -9.42024e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 7.75945e+00 1.93649e-04 DD step 26774999 load imb.: force 19.8% Step Time Lambda 26775000 535500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90981e+03 1.21443e+04 3.51268e+01 9.65568e+01 -9.10797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44454e+04 -1.51468e+04 -1.25486e+05 3.11835e+04 -9.43027e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 -2.20497e+01 1.90792e-04 DD step 26775499 load imb.: force 21.3% Step Time Lambda 26775500 535510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93471e+03 1.23777e+04 3.02660e+01 6.44413e+01 -9.16467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49603e+04 -1.52080e+04 -1.26408e+05 3.14454e+04 -9.49624e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 3.63206e+01 1.87407e-04 DD step 26775999 load imb.: force 22.1% Step Time Lambda 26776000 535520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93829e+03 1.18178e+04 4.20785e+01 6.69356e+01 -9.07915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38401e+04 -1.49474e+04 -1.24714e+05 3.15093e+04 -9.32046e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 -3.91828e+01 1.95773e-04 DD step 26776499 load imb.: force 22.4% Step Time Lambda 26776500 535530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93507e+03 1.20772e+04 3.20235e+01 5.46642e+01 -9.05810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50457e+04 -1.51500e+04 -1.25678e+05 3.14259e+04 -9.42520e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 6.86303e+01 2.02470e-04 DD step 26776999 load imb.: force 25.8% Step Time Lambda 26777000 535540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90396e+03 1.20287e+04 3.27420e+01 5.45870e+01 -9.10287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44046e+04 -1.50950e+04 -1.25508e+05 3.22034e+04 -9.33050e+04 Temperature Pressure (bar) Constr. rmsd 3.08041e+02 7.92529e+01 1.96175e-04 DD step 26777499 load imb.: force 16.8% Step Time Lambda 26777500 535550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84106e+03 1.22970e+04 3.97148e+01 5.53198e+01 -9.10530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47875e+04 -1.51699e+04 -1.25777e+05 3.19013e+04 -9.38759e+04 Temperature Pressure (bar) Constr. rmsd 3.05152e+02 -8.53046e+00 2.11556e-04 DD step 26777999 load imb.: force 22.0% Step Time Lambda 26778000 535560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01173e+03 1.21851e+04 2.82694e+01 8.83948e+01 -9.08770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44060e+04 -1.52635e+04 -1.25233e+05 3.13268e+04 -9.39062e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 -5.25442e+01 1.97349e-04 DD step 26778499 load imb.: force 22.9% Step Time Lambda 26778500 535570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04709e+03 1.23605e+04 4.00197e+01 6.59299e+01 -9.12258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49521e+04 -1.52139e+04 -1.25878e+05 3.09679e+04 -9.49103e+04 Temperature Pressure (bar) Constr. rmsd 2.96223e+02 6.20975e+01 1.97995e-04 DD step 26778999 load imb.: force 18.7% Step Time Lambda 26779000 535580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11487e+03 1.22250e+04 5.11758e+01 8.78720e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48701e+04 -1.52936e+04 -1.25942e+05 3.19495e+04 -9.39924e+04 Temperature Pressure (bar) Constr. rmsd 3.05613e+02 -7.40086e+00 2.11487e-04 DD step 26779499 load imb.: force 23.0% Step Time Lambda 26779500 535590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03718e+03 1.22804e+04 2.78822e+01 4.98479e+01 -9.12438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47006e+04 -1.52773e+04 -1.25826e+05 3.14191e+04 -9.44074e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 -6.97427e+00 1.95096e-04 DD step 26779999 load imb.: force 22.3% Step Time Lambda 26780000 535600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09295e+03 1.21194e+04 3.81989e+01 5.32080e+01 -9.11436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48201e+04 -1.52406e+04 -1.25900e+05 3.11960e+04 -9.47045e+04 Temperature Pressure (bar) Constr. rmsd 2.98405e+02 2.06283e+01 2.08807e-04 DD step 26780499 load imb.: force 19.1% Step Time Lambda 26780500 535610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14574e+03 1.21741e+04 4.44903e+01 4.60959e+01 -9.13200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46194e+04 -1.51821e+04 -1.25711e+05 3.12572e+04 -9.44539e+04 Temperature Pressure (bar) Constr. rmsd 2.98991e+02 9.47633e+00 1.99389e-04 DD step 26780999 load imb.: force 19.9% Step Time Lambda 26781000 535620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07136e+03 1.23676e+04 3.18388e+01 6.13236e+01 -9.14498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46776e+04 -1.54022e+04 -1.25998e+05 3.14021e+04 -9.45955e+04 Temperature Pressure (bar) Constr. rmsd 3.00376e+02 1.13265e+01 1.89797e-04 DD step 26781499 load imb.: force 26.0% Step Time Lambda 26781500 535630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13285e+03 1.20822e+04 3.95174e+01 6.48561e+01 -9.07155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43467e+04 -1.52034e+04 -1.24946e+05 3.12105e+04 -9.37358e+04 Temperature Pressure (bar) Constr. rmsd 2.98544e+02 -6.57332e+01 1.95617e-04 DD step 26781999 load imb.: force 17.3% Step Time Lambda 26782000 535640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20589e+03 1.21970e+04 4.12417e+01 6.08141e+01 -9.07320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47183e+04 -1.51439e+04 -1.25089e+05 3.16645e+04 -9.34248e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 1.85443e+02 2.02997e-04 DD step 26782499 load imb.: force 18.0% Step Time Lambda 26782500 535650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94091e+03 1.22882e+04 2.94424e+01 6.60151e+01 -9.18055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40373e+04 -1.52620e+04 -1.25780e+05 3.12413e+04 -9.45389e+04 Temperature Pressure (bar) Constr. rmsd 2.98838e+02 -8.56411e+00 2.03460e-04 DD step 26782999 load imb.: force 18.0% Step Time Lambda 26783000 535660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10436e+03 1.22914e+04 3.29756e+01 5.13226e+01 -9.12292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52148e+04 -1.53333e+04 -1.26297e+05 3.15698e+04 -9.47274e+04 Temperature Pressure (bar) Constr. rmsd 3.01981e+02 -1.23976e+01 1.88167e-04 DD step 26783499 load imb.: force 20.2% Step Time Lambda 26783500 535670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94654e+03 1.24048e+04 2.91093e+01 5.61595e+01 -9.11412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48889e+04 -1.54162e+04 -1.26010e+05 3.14784e+04 -9.45314e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 4.40248e+01 1.96726e-04 DD step 26783999 load imb.: force 18.4% Step Time Lambda 26784000 535680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23625e+03 1.22029e+04 3.75313e+01 5.88976e+01 -9.12569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49613e+04 -1.53226e+04 -1.26005e+05 3.12598e+04 -9.47454e+04 Temperature Pressure (bar) Constr. rmsd 2.99015e+02 2.01246e+01 1.96948e-04 DD step 26784499 load imb.: force 21.2% Step Time Lambda 26784500 535690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09267e+03 1.21942e+04 1.90255e+01 5.77520e+01 -9.13935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43840e+04 -1.52044e+04 -1.25618e+05 3.14287e+04 -9.41896e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 -1.16966e+02 1.83785e-04 DD step 26784999 load imb.: force 18.7% Step Time Lambda 26785000 535700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10652e+03 1.23346e+04 2.65439e+01 6.19562e+01 -9.10419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53436e+04 -1.52877e+04 -1.26144e+05 3.10352e+04 -9.51084e+04 Temperature Pressure (bar) Constr. rmsd 2.96866e+02 -4.08766e+01 1.83084e-04 DD step 26785499 load imb.: force 20.4% Step Time Lambda 26785500 535710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31854e+03 1.24794e+04 2.30044e+01 6.05775e+01 -9.11535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55510e+04 -1.55443e+04 -1.26367e+05 3.16977e+04 -9.46697e+04 Temperature Pressure (bar) Constr. rmsd 3.03204e+02 6.68484e+01 1.92800e-04 DD step 26785999 load imb.: force 20.4% Step Time Lambda 26786000 535720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09396e+03 1.22464e+04 3.23913e+01 4.67477e+01 -9.14147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49966e+04 -1.53322e+04 -1.26324e+05 3.16704e+04 -9.46535e+04 Temperature Pressure (bar) Constr. rmsd 3.02943e+02 -9.48758e+00 1.85649e-04 DD step 26786499 load imb.: force 22.3% Step Time Lambda 26786500 535730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18897e+03 1.22129e+04 2.56579e+01 6.52499e+01 -9.12365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54917e+04 -1.52182e+04 -1.26454e+05 3.15845e+04 -9.48692e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 4.95620e+01 1.94606e-04 DD step 26786999 load imb.: force 21.6% Step Time Lambda 26787000 535740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11897e+03 1.23964e+04 4.18879e+01 6.43256e+01 -9.09915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48574e+04 -1.54512e+04 -1.25678e+05 3.12811e+04 -9.43973e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 4.08120e+01 2.08436e-04 DD step 26787499 load imb.: force 18.3% Step Time Lambda 26787500 535750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89367e+03 1.22571e+04 3.88659e+01 4.56822e+01 -9.12877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51190e+04 -1.53317e+04 -1.26503e+05 3.09905e+04 -9.55126e+04 Temperature Pressure (bar) Constr. rmsd 2.96439e+02 3.51387e+01 1.91139e-04 DD step 26787999 load imb.: force 19.2% Step Time Lambda 26788000 535760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20398e+03 1.22008e+04 3.26351e+01 6.24704e+01 -9.17015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43171e+04 -1.52661e+04 -1.25785e+05 3.11979e+04 -9.45869e+04 Temperature Pressure (bar) Constr. rmsd 2.98423e+02 -3.51905e+01 1.97385e-04 DD step 26788499 load imb.: force 20.3% Step Time Lambda 26788500 535770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90573e+03 1.22668e+04 2.56792e+01 5.38238e+01 -9.10880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47255e+04 -1.51974e+04 -1.25759e+05 3.13844e+04 -9.43745e+04 Temperature Pressure (bar) Constr. rmsd 3.00207e+02 -5.11685e+01 1.94284e-04 DD step 26788999 load imb.: force 19.0% Step Time Lambda 26789000 535780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15711e+03 1.21461e+04 3.84473e+01 6.65234e+01 -9.04988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45544e+04 -1.52186e+04 -1.24864e+05 3.13910e+04 -9.34726e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 1.77495e+01 1.95336e-04 DD step 26789499 load imb.: force 23.2% Step Time Lambda 26789500 535790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93784e+03 1.22019e+04 2.73093e+01 5.92448e+01 -9.13549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47813e+04 -1.51983e+04 -1.26108e+05 3.14266e+04 -9.46817e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 -2.57849e+01 1.96110e-04 DD step 26789999 load imb.: force 18.4% Step Time Lambda 26790000 535800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91949e+03 1.21933e+04 3.15113e+01 6.29545e+01 -9.07922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42294e+04 -1.50877e+04 -1.24902e+05 3.08889e+04 -9.40132e+04 Temperature Pressure (bar) Constr. rmsd 2.95467e+02 -6.39137e+01 1.94626e-04 DD step 26790499 load imb.: force 19.1% Step Time Lambda 26790500 535810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06411e+03 1.23723e+04 3.17144e+01 7.07437e+01 -9.11926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50448e+04 -1.53599e+04 -1.26058e+05 3.15883e+04 -9.44701e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 5.48617e+01 1.92183e-04 DD step 26790999 load imb.: force 22.3% Step Time Lambda 26791000 535820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01445e+03 1.20877e+04 3.03907e+01 5.63857e+01 -9.06310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54021e+04 -1.51098e+04 -1.25954e+05 3.14226e+04 -9.45314e+04 Temperature Pressure (bar) Constr. rmsd 3.00572e+02 -1.19397e+01 1.87686e-04 DD step 26791499 load imb.: force 20.8% Step Time Lambda 26791500 535830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22481e+03 1.24450e+04 4.05358e+01 7.08987e+01 -9.08500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52944e+04 -1.54610e+04 -1.25824e+05 3.14535e+04 -9.43706e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 -1.47038e+01 1.98386e-04 DD step 26791999 load imb.: force 22.1% Step Time Lambda 26792000 535840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92076e+03 1.20680e+04 3.31684e+01 5.55577e+01 -9.17637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46551e+04 -1.51811e+04 -1.26522e+05 3.19263e+04 -9.45961e+04 Temperature Pressure (bar) Constr. rmsd 3.05390e+02 1.84596e+01 1.90347e-04 DD step 26792499 load imb.: force 21.3% Step Time Lambda 26792500 535850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92409e+03 1.22915e+04 3.23221e+01 6.07741e+01 -9.05714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53858e+04 -1.51409e+04 -1.25789e+05 3.14000e+04 -9.43895e+04 Temperature Pressure (bar) Constr. rmsd 3.00356e+02 9.80469e+00 1.92527e-04 DD step 26792999 load imb.: force 22.1% Step Time Lambda 26793000 535860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06777e+03 1.21710e+04 3.32749e+01 7.24337e+01 -9.16369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47124e+04 -1.52580e+04 -1.26263e+05 3.15256e+04 -9.47373e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 -1.22975e+01 1.89254e-04 DD step 26793499 load imb.: force 19.5% Step Time Lambda 26793500 535870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00259e+03 1.21495e+04 4.67077e+01 6.39767e+01 -9.07436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51151e+04 -1.51159e+04 -1.25712e+05 3.11899e+04 -9.45220e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 1.86166e+01 1.87575e-04 DD step 26793999 load imb.: force 21.5% Step Time Lambda 26794000 535880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28905e+03 1.22963e+04 4.44155e+01 5.26469e+01 -9.07974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46658e+04 -1.53616e+04 -1.25142e+05 3.12869e+04 -9.38555e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 -2.16853e+01 1.82593e-04 DD step 26794499 load imb.: force 19.9% Step Time Lambda 26794500 535890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90501e+03 1.22618e+04 4.14239e+01 6.08681e+01 -9.12921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48118e+04 -1.52860e+04 -1.26121e+05 3.14203e+04 -9.47006e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 -4.12811e+01 1.91408e-04 DD step 26794999 load imb.: force 18.9% Step Time Lambda 26795000 535900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90342e+03 1.24993e+04 2.65967e+01 8.22738e+01 -9.09833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53192e+04 -1.53466e+04 -1.26137e+05 3.13697e+04 -9.47677e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 2.77124e+01 1.89840e-04 DD step 26795499 load imb.: force 17.5% Step Time Lambda 26795500 535910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98454e+03 1.21501e+04 2.80657e+01 7.09306e+01 -9.11816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48052e+04 -1.53243e+04 -1.26078e+05 3.12180e+04 -9.48595e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 8.89101e+01 1.93583e-04 DD step 26795999 load imb.: force 20.8% Step Time Lambda 26796000 535920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14862e+03 1.21735e+04 3.64830e+01 7.74649e+01 -9.11313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45290e+04 -1.53256e+04 -1.25550e+05 3.13766e+04 -9.41732e+04 Temperature Pressure (bar) Constr. rmsd 3.00133e+02 2.13158e+01 1.94632e-04 DD step 26796499 load imb.: force 29.1% Step Time Lambda 26796500 535930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99704e+03 1.20737e+04 2.73828e+01 3.98595e+01 -9.06291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45379e+04 -1.51599e+04 -1.25189e+05 3.11652e+04 -9.40237e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 -8.99892e+01 1.84130e-04 DD step 26796999 load imb.: force 24.2% Step Time Lambda 26797000 535940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12124e+03 1.24274e+04 5.67886e+01 5.62743e+01 -9.10738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56855e+04 -1.54679e+04 -1.26566e+05 3.14241e+04 -9.51416e+04 Temperature Pressure (bar) Constr. rmsd 3.00587e+02 -4.87916e+00 1.97613e-04 DD step 26797499 load imb.: force 19.5% Step Time Lambda 26797500 535950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09021e+03 1.22951e+04 4.96202e+01 6.16753e+01 -9.14513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43693e+04 -1.53098e+04 -1.25634e+05 3.12955e+04 -9.43383e+04 Temperature Pressure (bar) Constr. rmsd 2.99357e+02 2.22917e+01 1.86356e-04 DD step 26797999 load imb.: force 21.0% Step Time Lambda 26798000 535960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91470e+03 1.21788e+04 3.67418e+01 3.49129e+01 -9.06338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42598e+04 -1.51731e+04 -1.24902e+05 3.17273e+04 -9.31743e+04 Temperature Pressure (bar) Constr. rmsd 3.03487e+02 -5.49899e+01 2.02608e-04 DD step 26798499 load imb.: force 19.9% Step Time Lambda 26798500 535970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98157e+03 1.22934e+04 5.02998e+01 9.21232e+01 -9.12010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47899e+04 -1.52456e+04 -1.25819e+05 3.13338e+04 -9.44854e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 2.38211e+01 1.81770e-04 DD step 26798999 load imb.: force 21.7% Step Time Lambda 26799000 535980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25985e+03 1.21626e+04 3.39411e+01 6.07420e+01 -9.09790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49875e+04 -1.52085e+04 -1.25658e+05 3.19700e+04 -9.36879e+04 Temperature Pressure (bar) Constr. rmsd 3.05808e+02 -1.08518e+01 1.96126e-04 DD step 26799499 load imb.: force 16.2% Step Time Lambda 26799500 535990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01035e+03 1.22608e+04 3.23935e+01 5.32258e+01 -9.12359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53602e+04 -1.53194e+04 -1.26559e+05 3.13576e+04 -9.52011e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 -1.44073e+02 1.96163e-04 DD step 26799999 load imb.: force 22.0% Step Time Lambda 26800000 536000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22283e+03 1.21045e+04 2.22900e+01 6.37778e+01 -9.14343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51067e+04 -1.53206e+04 -1.26448e+05 3.16409e+04 -9.48074e+04 Temperature Pressure (bar) Constr. rmsd 3.02660e+02 1.90334e+01 1.84153e-04 DD step 26800499 load imb.: force 19.5% Step Time Lambda 26800500 536010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96931e+03 1.23701e+04 4.34377e+01 5.90906e+01 -9.07121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49470e+04 -1.53105e+04 -1.25528e+05 3.13263e+04 -9.42014e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 -4.53174e+01 1.92238e-04 DD step 26800999 load imb.: force 16.5% Step Time Lambda 26801000 536020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92825e+03 1.21431e+04 3.55672e+01 7.04930e+01 -9.11550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41819e+04 -1.51859e+04 -1.25345e+05 3.18696e+04 -9.34758e+04 Temperature Pressure (bar) Constr. rmsd 3.04848e+02 -3.09944e+01 2.05632e-04 DD step 26801499 load imb.: force 16.7% Step Time Lambda 26801500 536030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97877e+03 1.21539e+04 3.91574e+01 7.01847e+01 -9.09297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43417e+04 -1.50942e+04 -1.25124e+05 3.13031e+04 -9.38206e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 -9.48222e+01 1.88644e-04 DD step 26801999 load imb.: force 23.8% Step Time Lambda 26802000 536040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03810e+03 1.24257e+04 2.87799e+01 4.44660e+01 -9.12307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49389e+04 -1.53384e+04 -1.25971e+05 3.12951e+04 -9.46758e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 -4.28272e+01 1.96843e-04 DD step 26802499 load imb.: force 17.5% Step Time Lambda 26802500 536050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99057e+03 1.21714e+04 3.55941e+01 1.00057e+02 -9.13495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49469e+04 -1.52962e+04 -1.26295e+05 3.19480e+04 -9.43472e+04 Temperature Pressure (bar) Constr. rmsd 3.05598e+02 -6.65422e+01 2.05412e-04 DD step 26802999 load imb.: force 21.8% Step Time Lambda 26803000 536060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89567e+03 1.21745e+04 2.93775e+01 6.63232e+01 -9.13129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44116e+04 -1.52190e+04 -1.25778e+05 3.12902e+04 -9.44874e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 1.11429e+02 1.82314e-04 DD step 26803499 load imb.: force 22.1% Step Time Lambda 26803500 536070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85849e+03 1.22835e+04 3.30057e+01 6.38530e+01 -9.12641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46010e+04 -1.52414e+04 -1.25868e+05 3.18241e+04 -9.40436e+04 Temperature Pressure (bar) Constr. rmsd 3.04413e+02 8.42579e+01 1.94759e-04 DD step 26803999 load imb.: force 25.5% Step Time Lambda 26804000 536080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22425e+03 1.22589e+04 2.56403e+01 6.45350e+01 -9.10535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49608e+04 -1.54101e+04 -1.25851e+05 3.11285e+04 -9.47227e+04 Temperature Pressure (bar) Constr. rmsd 2.97760e+02 -2.31195e+01 1.96093e-04 DD step 26804499 load imb.: force 23.4% Step Time Lambda 26804500 536090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11783e+03 1.22494e+04 5.42277e+01 6.08982e+01 -9.06975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50097e+04 -1.52787e+04 -1.25504e+05 3.11098e+04 -9.43937e+04 Temperature Pressure (bar) Constr. rmsd 2.97580e+02 3.43083e+01 1.97310e-04 DD step 26804999 load imb.: force 20.0% Step Time Lambda 26805000 536100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16529e+03 1.22631e+04 3.98372e+01 4.68623e+01 -9.09886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44094e+04 -1.52210e+04 -1.25104e+05 3.08457e+04 -9.42582e+04 Temperature Pressure (bar) Constr. rmsd 2.95054e+02 -6.45975e+01 1.95661e-04 DD step 26805499 load imb.: force 19.2% Step Time Lambda 26805500 536110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08062e+03 1.23661e+04 4.02779e+01 6.33707e+01 -9.16057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47141e+04 -1.53229e+04 -1.26092e+05 3.11904e+04 -9.49020e+04 Temperature Pressure (bar) Constr. rmsd 2.98352e+02 -8.98310e+00 1.94612e-04 DD step 26805999 load imb.: force 21.2% Step Time Lambda 26806000 536120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90396e+03 1.21775e+04 5.62711e+01 6.19077e+01 -9.06742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47260e+04 -1.51954e+04 -1.25396e+05 3.13178e+04 -9.40781e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 -4.10057e+01 1.92334e-04 DD step 26806499 load imb.: force 21.1% Step Time Lambda 26806500 536130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03445e+03 1.22973e+04 4.18973e+01 7.05231e+01 -9.14176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50692e+04 -1.53512e+04 -1.26394e+05 3.14652e+04 -9.49286e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 3.21641e+01 1.90761e-04 DD step 26806999 load imb.: force 20.1% Step Time Lambda 26807000 536140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99952e+03 1.23865e+04 5.07741e+01 5.48561e+01 -9.13228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55354e+04 -1.52727e+04 -1.26639e+05 3.12177e+04 -9.54215e+04 Temperature Pressure (bar) Constr. rmsd 2.98612e+02 1.37859e+01 2.01256e-04 DD step 26807499 load imb.: force 19.6% Step Time Lambda 26807500 536150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15410e+03 1.22655e+04 6.53566e+01 5.07048e+01 -9.12151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49714e+04 -1.51873e+04 -1.25838e+05 3.11785e+04 -9.46597e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 2.22815e+01 1.92755e-04 DD step 26807999 load imb.: force 19.6% Step Time Lambda 26808000 536160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08712e+03 1.22264e+04 3.73464e+01 7.41655e+01 -9.06867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53154e+04 -1.53291e+04 -1.25906e+05 3.11731e+04 -9.47331e+04 Temperature Pressure (bar) Constr. rmsd 2.98186e+02 3.01724e+01 1.93239e-04 DD step 26808499 load imb.: force 19.0% Step Time Lambda 26808500 536170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02703e+03 1.24633e+04 3.50301e+01 5.30969e+01 -9.10916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51611e+04 -1.54052e+04 -1.26079e+05 3.10883e+04 -9.49912e+04 Temperature Pressure (bar) Constr. rmsd 2.97375e+02 -3.01934e+01 1.87861e-04 DD step 26808999 load imb.: force 19.4% Step Time Lambda 26809000 536180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02200e+03 1.22762e+04 5.42933e+01 5.68255e+01 -9.16495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48873e+04 -1.53342e+04 -1.26462e+05 3.18034e+04 -9.46583e+04 Temperature Pressure (bar) Constr. rmsd 3.04215e+02 2.22588e+01 1.93919e-04 DD step 26809499 load imb.: force 20.7% Step Time Lambda 26809500 536190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95414e+03 1.23538e+04 4.55782e+01 8.09204e+01 -9.07800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49740e+04 -1.54065e+04 -1.25726e+05 3.12210e+04 -9.45050e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 7.70856e+01 1.86741e-04 DD step 26809999 load imb.: force 24.9% Step Time Lambda 26810000 536200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92198e+03 1.23156e+04 3.89495e+01 4.52546e+01 -9.13085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44486e+04 -1.52727e+04 -1.25708e+05 3.10121e+04 -9.46958e+04 Temperature Pressure (bar) Constr. rmsd 2.96646e+02 -4.08795e+01 1.95697e-04 DD step 26810499 load imb.: force 22.2% Step Time Lambda 26810500 536210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14851e+03 1.23056e+04 5.77010e+01 5.87250e+01 -9.14042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47796e+04 -1.53196e+04 -1.25933e+05 3.13092e+04 -9.46237e+04 Temperature Pressure (bar) Constr. rmsd 2.99487e+02 2.51840e+01 2.01267e-04 DD step 26810999 load imb.: force 21.5% Step Time Lambda 26811000 536220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04561e+03 1.23093e+04 3.54692e+01 7.98044e+01 -9.11459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47297e+04 -1.53122e+04 -1.25718e+05 3.12341e+04 -9.44835e+04 Temperature Pressure (bar) Constr. rmsd 2.98769e+02 -5.47101e+00 1.94599e-04 DD step 26811499 load imb.: force 20.0% Step Time Lambda 26811500 536230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86440e+03 1.21470e+04 4.48038e+01 7.69037e+01 -9.13012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50475e+04 -1.51843e+04 -1.26400e+05 3.14815e+04 -9.49184e+04 Temperature Pressure (bar) Constr. rmsd 3.01136e+02 5.12491e+01 1.95186e-04 DD step 26811999 load imb.: force 20.3% Step Time Lambda 26812000 536240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03064e+03 1.20611e+04 4.81514e+01 5.80187e+01 -9.15417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40587e+04 -1.51810e+04 -1.25584e+05 3.13456e+04 -9.42380e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 7.51323e+00 2.01635e-04 DD step 26812499 load imb.: force 20.0% Step Time Lambda 26812500 536250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04695e+03 1.21735e+04 3.88179e+01 7.69589e+01 -9.06934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43036e+04 -1.53082e+04 -1.24969e+05 3.13358e+04 -9.36332e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 5.85554e+00 2.04156e-04 DD step 26812999 load imb.: force 23.5% Step Time Lambda 26813000 536260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98330e+03 1.25050e+04 2.73167e+01 4.76796e+01 -9.13112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57382e+04 -1.54621e+04 -1.26948e+05 3.13958e+04 -9.55525e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 -5.87089e+01 1.95806e-04 DD step 26813499 load imb.: force 21.1% Step Time Lambda 26813500 536270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99478e+03 1.23911e+04 2.68370e+01 5.52589e+01 -9.06344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51764e+04 -1.53724e+04 -1.25715e+05 3.12761e+04 -9.44391e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 -1.15966e+02 2.04302e-04 DD step 26813999 load imb.: force 17.6% Step Time Lambda 26814000 536280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21479e+03 1.22428e+04 4.67549e+01 4.76262e+01 -9.08922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43362e+04 -1.52382e+04 -1.24915e+05 3.14893e+04 -9.34253e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 -5.07180e+01 1.92083e-04 DD step 26814499 load imb.: force 19.1% Step Time Lambda 26814500 536290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97753e+03 1.22591e+04 3.66249e+01 5.80316e+01 -9.09062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51747e+04 -1.53204e+04 -1.26070e+05 3.12752e+04 -9.47949e+04 Temperature Pressure (bar) Constr. rmsd 2.99162e+02 1.23435e+02 1.86572e-04 DD step 26814999 load imb.: force 23.5% Step Time Lambda 26815000 536300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07063e+03 1.21611e+04 2.55354e+01 7.36107e+01 -9.13179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51853e+04 -1.52104e+04 -1.26383e+05 3.14503e+04 -9.49324e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 -1.00539e+02 1.99224e-04 DD step 26815499 load imb.: force 23.6% Step Time Lambda 26815500 536310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87861e+03 1.22453e+04 4.48683e+01 8.35982e+01 -9.13467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50940e+04 -1.53012e+04 -1.26490e+05 3.13777e+04 -9.51119e+04 Temperature Pressure (bar) Constr. rmsd 3.00143e+02 -2.01447e+01 1.96094e-04 DD step 26815999 load imb.: force 19.5% Step Time Lambda 26816000 536320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93949e+03 1.22299e+04 5.09007e+01 4.80465e+01 -9.13110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40839e+04 -1.52086e+04 -1.25335e+05 3.12930e+04 -9.40422e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 1.07169e+02 2.00967e-04 DD step 26816499 load imb.: force 22.5% Step Time Lambda 26816500 536330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96918e+03 1.22013e+04 4.82787e+01 6.39659e+01 -9.16876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49399e+04 -1.52722e+04 -1.26617e+05 3.21647e+04 -9.44523e+04 Temperature Pressure (bar) Constr. rmsd 3.07671e+02 -9.33818e-01 2.04440e-04 DD step 26816999 load imb.: force 18.5% Step Time Lambda 26817000 536340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06035e+03 1.21058e+04 4.66763e+01 5.31331e+01 -9.09631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46012e+04 -1.52127e+04 -1.25511e+05 3.21072e+04 -9.34037e+04 Temperature Pressure (bar) Constr. rmsd 3.07121e+02 4.25587e+01 2.00402e-04 DD step 26817499 load imb.: force 18.2% Step Time Lambda 26817500 536350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91380e+03 1.22078e+04 3.55247e+01 4.83297e+01 -9.11503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46878e+04 -1.52030e+04 -1.25836e+05 3.09340e+04 -9.49017e+04 Temperature Pressure (bar) Constr. rmsd 2.95899e+02 3.61469e+01 1.98441e-04 DD step 26817999 load imb.: force 19.3% Step Time Lambda 26818000 536360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92501e+03 1.22510e+04 4.27084e+01 6.43876e+01 -9.07913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48947e+04 -1.52799e+04 -1.25683e+05 3.14442e+04 -9.42386e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 1.08515e+02 1.95289e-04 DD step 26818499 load imb.: force 20.9% Step Time Lambda 26818500 536370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90047e+03 1.24146e+04 3.94200e+01 7.29147e+01 -9.08936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52677e+04 -1.53099e+04 -1.26044e+05 3.13199e+04 -9.47239e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 -4.83939e+01 1.94336e-04 DD step 26818999 load imb.: force 25.1% Step Time Lambda 26819000 536380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17542e+03 1.21482e+04 3.50442e+01 5.79290e+01 -9.14109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50625e+04 -1.54544e+04 -1.26511e+05 3.13398e+04 -9.51714e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 -2.58701e+01 1.82801e-04 DD step 26819499 load imb.: force 19.4% Step Time Lambda 26819500 536390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14550e+03 1.24790e+04 3.96082e+01 6.40371e+01 -9.10956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48693e+04 -1.54440e+04 -1.25681e+05 3.12654e+04 -9.44153e+04 Temperature Pressure (bar) Constr. rmsd 2.99069e+02 -2.35924e+01 1.96436e-04 DD step 26819999 load imb.: force 16.8% Step Time Lambda 26820000 536400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02195e+03 1.17774e+04 4.36287e+01 4.87234e+01 -9.11637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41617e+04 -1.50052e+04 -1.25439e+05 3.17914e+04 -9.36475e+04 Temperature Pressure (bar) Constr. rmsd 3.04100e+02 -1.60439e+01 1.91849e-04 DD step 26820499 load imb.: force 20.3% Step Time Lambda 26820500 536410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96633e+03 1.23434e+04 3.51122e+01 8.94748e+01 -9.08649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54196e+04 -1.53947e+04 -1.26245e+05 3.15991e+04 -9.46457e+04 Temperature Pressure (bar) Constr. rmsd 3.02261e+02 6.89770e+01 1.91334e-04 DD step 26820999 load imb.: force 20.5% Step Time Lambda 26821000 536420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92154e+03 1.19279e+04 5.74213e+01 5.78178e+01 -9.15466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44233e+04 -1.51706e+04 -1.26176e+05 3.15954e+04 -9.45804e+04 Temperature Pressure (bar) Constr. rmsd 3.02225e+02 4.54215e+01 2.05659e-04 DD step 26821499 load imb.: force 25.2% Step Time Lambda 26821500 536430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06856e+03 1.20846e+04 3.13296e+01 6.82881e+01 -9.12979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45477e+04 -1.50867e+04 -1.25680e+05 3.14299e+04 -9.42497e+04 Temperature Pressure (bar) Constr. rmsd 3.00642e+02 -7.38063e+00 2.00295e-04 DD step 26821999 load imb.: force 23.2% Step Time Lambda 26822000 536440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02718e+03 1.22830e+04 4.27197e+01 7.22226e+01 -9.06445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52303e+04 -1.52741e+04 -1.25724e+05 3.13296e+04 -9.43942e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 4.48340e+01 1.95469e-04 DD step 26822499 load imb.: force 17.8% Step Time Lambda 26822500 536450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01200e+03 1.23857e+04 2.39555e+01 7.30587e+01 -9.08931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49584e+04 -1.53258e+04 -1.25683e+05 3.13878e+04 -9.42948e+04 Temperature Pressure (bar) Constr. rmsd 3.00239e+02 8.20235e+01 1.97930e-04 DD step 26822999 load imb.: force 22.6% Step Time Lambda 26823000 536460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92211e+03 1.23804e+04 3.89882e+01 7.08200e+01 -9.12000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53866e+04 -1.53300e+04 -1.26504e+05 3.11773e+04 -9.53271e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 6.73361e+00 1.97180e-04 DD step 26823499 load imb.: force 18.5% Step Time Lambda 26823500 536470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90263e+03 1.23242e+04 3.06783e+01 5.57207e+01 -9.12653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52126e+04 -1.51806e+04 -1.26345e+05 3.10230e+04 -9.53224e+04 Temperature Pressure (bar) Constr. rmsd 2.96750e+02 -8.89856e+01 1.96940e-04 DD step 26823999 load imb.: force 22.4% Step Time Lambda 26824000 536480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96264e+03 1.22805e+04 5.41118e+01 6.69599e+01 -9.14011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48464e+04 -1.52740e+04 -1.26157e+05 3.13166e+04 -9.48407e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 -8.10689e+00 1.89874e-04 DD step 26824499 load imb.: force 20.8% Step Time Lambda 26824500 536490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13243e+03 1.22481e+04 4.21479e+01 4.98027e+01 -9.13296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45583e+04 -1.52464e+04 -1.25662e+05 3.16180e+04 -9.40438e+04 Temperature Pressure (bar) Constr. rmsd 3.02441e+02 -1.20009e+01 2.07930e-04 DD step 26824999 load imb.: force 20.3% Step Time Lambda 26825000 536500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90993e+03 1.20415e+04 3.46173e+01 6.92098e+01 -9.13334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40383e+04 -1.50756e+04 -1.25392e+05 3.14609e+04 -9.39311e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 -5.76103e+00 1.95730e-04 DD step 26825499 load imb.: force 18.7% Step Time Lambda 26825500 536510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01690e+03 1.24873e+04 4.60180e+01 6.45576e+01 -9.12660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50094e+04 -1.53696e+04 -1.26030e+05 3.11076e+04 -9.49226e+04 Temperature Pressure (bar) Constr. rmsd 2.97559e+02 -1.16821e+02 1.91759e-04 DD step 26825999 load imb.: force 18.1% Step Time Lambda 26826000 536520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06566e+03 1.22249e+04 3.47877e+01 7.70543e+01 -9.16396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48613e+04 -1.51913e+04 -1.26290e+05 3.10635e+04 -9.52263e+04 Temperature Pressure (bar) Constr. rmsd 2.97138e+02 7.92609e+01 2.00780e-04 DD step 26826499 load imb.: force 20.2% Step Time Lambda 26826500 536530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95083e+03 1.23893e+04 2.86852e+01 6.30631e+01 -9.08750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48653e+04 -1.53162e+04 -1.25625e+05 3.12875e+04 -9.43370e+04 Temperature Pressure (bar) Constr. rmsd 2.99281e+02 5.85501e+01 1.95789e-04 DD step 26826999 load imb.: force 21.8% Step Time Lambda 26827000 536540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84247e+03 1.20297e+04 3.21400e+01 5.68711e+01 -9.05235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38127e+04 -1.49639e+04 -1.24339e+05 3.16193e+04 -9.27195e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 -7.37255e+01 2.04987e-04 DD step 26827499 load imb.: force 17.3% Step Time Lambda 26827500 536550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01223e+03 1.22319e+04 3.93858e+01 5.32368e+01 -9.05340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45574e+04 -1.52514e+04 -1.25006e+05 3.11629e+04 -9.38431e+04 Temperature Pressure (bar) Constr. rmsd 2.98088e+02 -6.65649e+01 1.86710e-04 DD step 26827999 load imb.: force 19.7% Step Time Lambda 26828000 536560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07050e+03 1.21819e+04 3.92816e+01 6.67117e+01 -9.13985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50989e+04 -1.52058e+04 -1.26345e+05 3.13455e+04 -9.49994e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 -8.13562e+01 2.01458e-04 DD step 26828499 load imb.: force 20.9% Step Time Lambda 26828500 536570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95148e+03 1.21182e+04 3.44094e+01 6.95606e+01 -9.09448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45618e+04 -1.51856e+04 -1.25519e+05 3.11757e+04 -9.43429e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 1.72034e+01 1.84692e-04 DD step 26828999 load imb.: force 21.2% Step Time Lambda 26829000 536580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98253e+03 1.20668e+04 4.47341e+01 4.79430e+01 -9.09697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44091e+04 -1.52412e+04 -1.25478e+05 3.11330e+04 -9.43451e+04 Temperature Pressure (bar) Constr. rmsd 2.97802e+02 6.92118e+01 1.86256e-04 DD step 26829499 load imb.: force 23.1% Step Time Lambda 26829500 536590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10961e+03 1.23336e+04 3.20042e+01 4.16298e+01 -9.07509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56585e+04 -1.54413e+04 -1.26334e+05 3.09879e+04 -9.53459e+04 Temperature Pressure (bar) Constr. rmsd 2.96415e+02 -2.41662e+01 1.91902e-04 DD step 26829999 load imb.: force 23.1% Step Time Lambda 26830000 536600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96935e+03 1.21686e+04 4.90431e+01 5.29841e+01 -9.14665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45844e+04 -1.51668e+04 -1.25978e+05 3.15298e+04 -9.44478e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 6.30238e+01 2.05458e-04 DD step 26830499 load imb.: force 20.7% Step Time Lambda 26830500 536610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26233e+03 1.22690e+04 3.42625e+01 4.87901e+01 -9.14651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38969e+04 -1.52898e+04 -1.25037e+05 3.14061e+04 -9.36313e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 -1.10607e+02 1.90593e-04 DD step 26830999 load imb.: force 18.9% Step Time Lambda 26831000 536620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10737e+03 1.23832e+04 2.93472e+01 6.63878e+01 -9.15581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53658e+04 -1.53676e+04 -1.26705e+05 3.10447e+04 -9.56605e+04 Temperature Pressure (bar) Constr. rmsd 2.96958e+02 -5.90219e+01 2.08306e-04 DD step 26831499 load imb.: force 21.3% Step Time Lambda 26831500 536630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22456e+03 1.23081e+04 3.86565e+01 5.51286e+01 -9.17015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52364e+04 -1.54141e+04 -1.26726e+05 3.15013e+04 -9.52243e+04 Temperature Pressure (bar) Constr. rmsd 3.01325e+02 -7.77000e+01 1.96342e-04 DD step 26831999 load imb.: force 22.4% Step Time Lambda 26832000 536640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17435e+03 1.24061e+04 5.05514e+01 4.44206e+01 -9.13568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49353e+04 -1.54265e+04 -1.26043e+05 3.13615e+04 -9.46817e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 -1.51790e+01 1.97571e-04 DD step 26832499 load imb.: force 22.3% Step Time Lambda 26832500 536650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13258e+03 1.22843e+04 2.95633e+01 6.67439e+01 -9.10233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41743e+04 -1.51608e+04 -1.24845e+05 3.12394e+04 -9.36059e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 4.42558e+00 2.00152e-04 DD step 26832999 load imb.: force 21.4% Step Time Lambda 26833000 536660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17514e+03 1.22464e+04 3.68224e+01 3.92169e+01 -9.12914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50347e+04 -1.52816e+04 -1.26110e+05 3.14232e+04 -9.46869e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 5.48571e+01 1.98220e-04 DD step 26833499 load imb.: force 19.4% Step Time Lambda 26833500 536670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31219e+03 1.22084e+04 2.26938e+01 4.34711e+01 -9.07139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47235e+04 -1.52421e+04 -1.25093e+05 3.17022e+04 -9.33905e+04 Temperature Pressure (bar) Constr. rmsd 3.03247e+02 2.32077e+01 1.97030e-04 DD step 26833999 load imb.: force 19.7% Step Time Lambda 26834000 536680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16478e+03 1.22360e+04 2.77272e+01 5.97659e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54013e+04 -1.53066e+04 -1.26296e+05 3.13953e+04 -9.49005e+04 Temperature Pressure (bar) Constr. rmsd 3.00312e+02 -2.36106e+01 1.98167e-04 DD step 26834499 load imb.: force 23.4% Step Time Lambda 26834500 536690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24064e+03 1.21927e+04 2.46476e+01 7.98924e+01 -9.12462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46351e+04 -1.52950e+04 -1.25638e+05 3.13996e+04 -9.42388e+04 Temperature Pressure (bar) Constr. rmsd 3.00353e+02 2.70931e+01 1.97514e-04 DD step 26834999 load imb.: force 19.1% Step Time Lambda 26835000 536700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90388e+03 1.21044e+04 4.02808e+01 5.70823e+01 -9.11479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51664e+04 -1.51349e+04 -1.26344e+05 3.20002e+04 -9.43433e+04 Temperature Pressure (bar) Constr. rmsd 3.06098e+02 -7.71589e+00 2.04725e-04 DD step 26835499 load imb.: force 19.8% Step Time Lambda 26835500 536710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06743e+03 1.25289e+04 4.35385e+01 6.05662e+01 -9.12649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49448e+04 -1.54655e+04 -1.25975e+05 3.18294e+04 -9.41453e+04 Temperature Pressure (bar) Constr. rmsd 3.04464e+02 -8.12888e+00 1.90858e-04 DD step 26835999 load imb.: force 21.8% Step Time Lambda 26836000 536720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06094e+03 1.24694e+04 2.89788e+01 7.55496e+01 -9.12101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51215e+04 -1.54651e+04 -1.26162e+05 3.23973e+04 -9.37645e+04 Temperature Pressure (bar) Constr. rmsd 3.09896e+02 -4.22373e+01 2.04722e-04 DD step 26836499 load imb.: force 25.1% Step Time Lambda 26836500 536730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28039e+03 1.21641e+04 2.98212e+01 7.77564e+01 -9.12819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43809e+04 -1.52427e+04 -1.25354e+05 3.21027e+04 -9.32508e+04 Temperature Pressure (bar) Constr. rmsd 3.07078e+02 -6.97536e+01 2.04459e-04 DD step 26836999 load imb.: force 18.0% Step Time Lambda 26837000 536740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93220e+03 1.22576e+04 4.78092e+01 6.78282e+01 -9.10980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48276e+04 -1.52500e+04 -1.25870e+05 3.12256e+04 -9.46445e+04 Temperature Pressure (bar) Constr. rmsd 2.98688e+02 -2.30552e+01 1.88576e-04 DD step 26837499 load imb.: force 21.1% Step Time Lambda 26837500 536750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99899e+03 1.22782e+04 4.15971e+01 5.22670e+01 -9.10239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45707e+04 -1.53111e+04 -1.25535e+05 3.15375e+04 -9.39971e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 -3.77350e+01 2.04013e-04 DD step 26837999 load imb.: force 18.0% Step Time Lambda 26838000 536760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04499e+03 1.21118e+04 3.18940e+01 4.59342e+01 -9.11073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48567e+04 -1.53047e+04 -1.26034e+05 3.13421e+04 -9.46920e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 -1.43268e+01 1.94915e-04 DD step 26838499 load imb.: force 21.8% Step Time Lambda 26838500 536770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02508e+03 1.22626e+04 4.59918e+01 5.14078e+01 -9.06673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52842e+04 -1.52938e+04 -1.25860e+05 3.09204e+04 -9.49399e+04 Temperature Pressure (bar) Constr. rmsd 2.95769e+02 1.02602e+02 1.83986e-04 DD step 26838999 load imb.: force 17.6% Step Time Lambda 26839000 536780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14840e+03 1.23033e+04 3.59385e+01 7.08658e+01 -9.10882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48852e+04 -1.53085e+04 -1.25723e+05 3.14302e+04 -9.42932e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 -4.60033e-01 1.96702e-04 DD step 26839499 load imb.: force 19.5% Step Time Lambda 26839500 536790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96035e+03 1.22314e+04 3.63729e+01 4.52097e+01 -9.04018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51794e+04 -1.53675e+04 -1.25675e+05 3.17192e+04 -9.39561e+04 Temperature Pressure (bar) Constr. rmsd 3.03409e+02 3.88056e+01 1.95868e-04 DD step 26839999 load imb.: force 20.5% Step Time Lambda 26840000 536800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85970e+03 1.23856e+04 4.95342e+01 7.36959e+01 -9.13385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49211e+04 -1.52960e+04 -1.26187e+05 3.16315e+04 -9.45555e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 1.58885e+01 1.90305e-04 DD step 26840499 load imb.: force 22.7% Step Time Lambda 26840500 536810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06085e+03 1.21275e+04 4.21907e+01 6.95161e+01 -9.13698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38819e+04 -1.51858e+04 -1.25138e+05 3.15645e+04 -9.35730e+04 Temperature Pressure (bar) Constr. rmsd 3.01930e+02 -2.26928e+01 2.01929e-04 DD step 26840999 load imb.: force 23.3% Step Time Lambda 26841000 536820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08722e+03 1.21943e+04 4.71764e+01 4.72670e+01 -9.18017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48861e+04 -1.53005e+04 -1.26612e+05 3.15437e+04 -9.50686e+04 Temperature Pressure (bar) Constr. rmsd 3.01731e+02 9.26064e+00 2.02437e-04 DD step 26841499 load imb.: force 23.1% Step Time Lambda 26841500 536830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25321e+03 1.22687e+04 4.28287e+01 5.01189e+01 -9.14574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44621e+04 -1.54558e+04 -1.25760e+05 3.16129e+04 -9.41475e+04 Temperature Pressure (bar) Constr. rmsd 3.02393e+02 -5.49692e+01 1.97185e-04 DD step 26841999 load imb.: force 22.2% Step Time Lambda 26842000 536840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12728e+03 1.21792e+04 4.28591e+01 4.85343e+01 -9.12356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42316e+04 -1.53904e+04 -1.25460e+05 3.15438e+04 -9.39159e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 -2.91343e+01 2.05108e-04 DD step 26842499 load imb.: force 21.5% Step Time Lambda 26842500 536850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00382e+03 1.22518e+04 3.65575e+01 6.94403e+01 -9.07276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55104e+04 -1.52420e+04 -1.26118e+05 3.14443e+04 -9.46740e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 -4.79262e+01 1.95891e-04 DD step 26842999 load imb.: force 19.7% Step Time Lambda 26843000 536860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18218e+03 1.22874e+04 5.70181e+01 5.47111e+01 -9.13419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49653e+04 -1.52666e+04 -1.25993e+05 3.11544e+04 -9.48381e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 1.17681e+01 1.99540e-04 DD step 26843499 load imb.: force 21.4% Step Time Lambda 26843500 536870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08153e+03 1.21400e+04 4.23083e+01 6.22929e+01 -9.07897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43326e+04 -1.51812e+04 -1.24977e+05 3.17003e+04 -9.32771e+04 Temperature Pressure (bar) Constr. rmsd 3.03229e+02 4.04335e+01 1.88266e-04 DD step 26843999 load imb.: force 21.1% Step Time Lambda 26844000 536880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21533e+03 1.20632e+04 2.38251e+01 6.59045e+01 -9.06464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43345e+04 -1.52153e+04 -1.24828e+05 3.14711e+04 -9.33570e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 3.24209e+01 2.03352e-04 DD step 26844499 load imb.: force 20.3% Step Time Lambda 26844500 536890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01899e+03 1.21439e+04 2.98889e+01 8.89392e+01 -9.11617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41626e+04 -1.51274e+04 -1.25170e+05 3.20471e+04 -9.31228e+04 Temperature Pressure (bar) Constr. rmsd 3.06547e+02 -7.48673e+01 2.01115e-04 DD step 26844999 load imb.: force 19.7% Step Time Lambda 26845000 536900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06104e+03 1.21708e+04 3.96296e+01 6.73067e+01 -9.12088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44094e+04 -1.53005e+04 -1.25580e+05 3.14752e+04 -9.41047e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 8.60352e+01 1.94042e-04 DD step 26845499 load imb.: force 21.5% Step Time Lambda 26845500 536910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10178e+03 1.22134e+04 3.92925e+01 7.22446e+01 -9.08094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49460e+04 -1.53417e+04 -1.25670e+05 3.15452e+04 -9.41252e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 -1.45212e+01 1.97622e-04 DD step 26845999 load imb.: force 23.1% Step Time Lambda 26846000 536920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98280e+03 1.23443e+04 4.05628e+01 5.55856e+01 -9.09105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52014e+04 -1.52249e+04 -1.25914e+05 3.13330e+04 -9.45805e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 2.96688e+01 1.98642e-04 DD step 26846499 load imb.: force 20.7% Step Time Lambda 26846500 536930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97976e+03 1.20937e+04 4.00428e+01 5.74287e+01 -9.12648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44880e+04 -1.51902e+04 -1.25772e+05 3.12630e+04 -9.45091e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 8.88982e+01 1.95607e-04 DD step 26846999 load imb.: force 27.8% Step Time Lambda 26847000 536940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09445e+03 1.21882e+04 4.53496e+01 4.67396e+01 -9.09549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47868e+04 -1.52311e+04 -1.25598e+05 3.15014e+04 -9.40967e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 -6.48673e+01 1.98244e-04 DD step 26847499 load imb.: force 23.9% Step Time Lambda 26847500 536950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20900e+03 1.22251e+04 3.90488e+01 5.71934e+01 -9.04899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49716e+04 -1.54013e+04 -1.25332e+05 3.15705e+04 -9.37620e+04 Temperature Pressure (bar) Constr. rmsd 3.01987e+02 8.95716e+01 1.98787e-04 DD step 26847999 load imb.: force 19.4% Step Time Lambda 26848000 536960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22555e+03 1.22606e+04 5.21212e+01 4.44914e+01 -9.07757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54800e+04 -1.52729e+04 -1.25946e+05 3.13844e+04 -9.45613e+04 Temperature Pressure (bar) Constr. rmsd 3.00207e+02 3.35454e+01 1.94562e-04 DD step 26848499 load imb.: force 20.0% Step Time Lambda 26848500 536970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95888e+03 1.20309e+04 3.98351e+01 6.81153e+01 -9.12989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43007e+04 -1.51599e+04 -1.25662e+05 3.10444e+04 -9.46173e+04 Temperature Pressure (bar) Constr. rmsd 2.96955e+02 -2.43119e+01 1.94814e-04 DD step 26848999 load imb.: force 23.1% Step Time Lambda 26849000 536980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03394e+03 1.22381e+04 4.45188e+01 6.75241e+01 -9.08473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44450e+04 -1.52930e+04 -1.25201e+05 3.13938e+04 -9.38074e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 -3.38610e+00 1.96019e-04 DD step 26849499 load imb.: force 23.4% Step Time Lambda 26849500 536990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06880e+03 1.21982e+04 3.57625e+01 5.01505e+01 -9.09422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52291e+04 -1.53013e+04 -1.26120e+05 3.10668e+04 -9.50529e+04 Temperature Pressure (bar) Constr. rmsd 2.97169e+02 3.32320e+01 1.98851e-04 DD step 26849999 load imb.: force 19.4% Step Time Lambda 26850000 537000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18187e+03 1.20195e+04 4.39893e+01 6.57153e+01 -9.13255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41387e+04 -1.52050e+04 -1.25358e+05 3.13139e+04 -9.40441e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 8.86038e+00 2.04867e-04 DD step 26850499 load imb.: force 18.4% Step Time Lambda 26850500 537010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15577e+03 1.23956e+04 5.81990e+01 5.61935e+01 -9.11420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55099e+04 -1.53672e+04 -1.26353e+05 3.10462e+04 -9.53072e+04 Temperature Pressure (bar) Constr. rmsd 2.96972e+02 5.90916e+01 1.91008e-04 DD step 26850999 load imb.: force 19.4% Step Time Lambda 26851000 537020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08364e+03 1.20237e+04 5.63151e+01 7.97921e+01 -9.16772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48505e+04 -1.52602e+04 -1.26544e+05 3.16036e+04 -9.49408e+04 Temperature Pressure (bar) Constr. rmsd 3.02304e+02 -1.18542e+02 2.01065e-04 DD step 26851499 load imb.: force 21.3% Step Time Lambda 26851500 537030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03003e+03 1.24958e+04 3.92673e+01 7.10781e+01 -9.15109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49877e+04 -1.53879e+04 -1.26250e+05 3.04335e+04 -9.58169e+04 Temperature Pressure (bar) Constr. rmsd 2.91111e+02 -6.82288e+01 1.92320e-04 DD step 26851999 load imb.: force 19.7% Step Time Lambda 26852000 537040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10263e+03 1.22330e+04 3.91566e+01 7.40383e+01 -9.12883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54694e+04 -1.52862e+04 -1.26595e+05 3.15237e+04 -9.50714e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 3.49574e+00 1.93958e-04 DD step 26852499 load imb.: force 21.7% Step Time Lambda 26852500 537050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00945e+03 1.21702e+04 3.21914e+01 5.84361e+01 -9.09761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51214e+04 -1.52381e+04 -1.26065e+05 3.14524e+04 -9.46130e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 1.80132e+01 1.99310e-04 DD step 26852999 load imb.: force 22.5% Step Time Lambda 26853000 537060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86699e+03 1.23842e+04 3.19913e+01 7.35288e+01 -9.06418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56388e+04 -1.54032e+04 -1.26327e+05 3.09223e+04 -9.54047e+04 Temperature Pressure (bar) Constr. rmsd 2.95787e+02 1.37570e+02 1.83823e-04 DD step 26853499 load imb.: force 18.6% Step Time Lambda 26853500 537070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07848e+03 1.20857e+04 4.64139e+01 5.27395e+01 -9.17249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44922e+04 -1.52652e+04 -1.26219e+05 3.16744e+04 -9.45445e+04 Temperature Pressure (bar) Constr. rmsd 3.02982e+02 -5.32196e+00 1.90193e-04 DD step 26853999 load imb.: force 22.4% Step Time Lambda 26854000 537080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12713e+03 1.24576e+04 2.39737e+01 5.81483e+01 -9.07627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53188e+04 -1.54487e+04 -1.25863e+05 3.12359e+04 -9.46275e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 -3.67067e+01 1.86969e-04 DD step 26854499 load imb.: force 23.0% Step Time Lambda 26854500 537090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03004e+03 1.24891e+04 3.46965e+01 4.90873e+01 -9.15026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52305e+04 -1.54074e+04 -1.26538e+05 3.12941e+04 -9.52434e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 -7.84722e+01 1.88069e-04 DD step 26854999 load imb.: force 21.8% Step Time Lambda 26855000 537100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93253e+03 1.21269e+04 4.10055e+01 5.88077e+01 -9.09876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46757e+04 -1.53423e+04 -1.25846e+05 3.13715e+04 -9.44748e+04 Temperature Pressure (bar) Constr. rmsd 3.00083e+02 -1.28388e+01 1.93996e-04 DD step 26855499 load imb.: force 19.8% Step Time Lambda 26855500 537110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02399e+03 1.20597e+04 4.36739e+01 7.11501e+01 -9.13790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49887e+04 -1.52446e+04 -1.26414e+05 3.12093e+04 -9.52044e+04 Temperature Pressure (bar) Constr. rmsd 2.98532e+02 -3.27206e+01 1.90102e-04 DD step 26855999 load imb.: force 22.2% Step Time Lambda 26856000 537120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04339e+03 1.20806e+04 4.03984e+01 5.62595e+01 -9.09850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44255e+04 -1.51957e+04 -1.25386e+05 3.12496e+04 -9.41360e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 -3.78414e+01 1.86407e-04 DD step 26856499 load imb.: force 19.8% Step Time Lambda 26856500 537130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00000e+03 1.23052e+04 4.32919e+01 8.60805e+01 -9.17912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52055e+04 -1.53065e+04 -1.26869e+05 3.13652e+04 -9.55035e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 1.65367e+01 1.98658e-04 DD step 26856999 load imb.: force 20.2% Step Time Lambda 26857000 537140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05420e+03 1.23424e+04 3.74856e+01 4.28590e+01 -9.08725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48458e+04 -1.51986e+04 -1.25440e+05 3.17574e+04 -9.36826e+04 Temperature Pressure (bar) Constr. rmsd 3.03775e+02 -9.53559e+01 2.02871e-04 DD step 26857499 load imb.: force 18.3% Step Time Lambda 26857500 537150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94088e+03 1.21331e+04 6.46327e+01 7.02360e+01 -9.12254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43966e+04 -1.50692e+04 -1.25482e+05 3.16758e+04 -9.38066e+04 Temperature Pressure (bar) Constr. rmsd 3.02994e+02 -6.74882e+01 1.93695e-04 DD step 26857999 load imb.: force 20.8% Step Time Lambda 26858000 537160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01891e+03 1.23189e+04 4.88279e+01 4.02002e+01 -9.06131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50476e+04 -1.53132e+04 -1.25547e+05 3.12739e+04 -9.42731e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 -5.32757e+01 1.90682e-04 DD step 26858499 load imb.: force 21.8% Step Time Lambda 26858500 537170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98813e+03 1.22649e+04 4.45611e+01 7.88000e+01 -9.02314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47798e+04 -1.51719e+04 -1.24807e+05 3.15252e+04 -9.32816e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 -6.45108e+00 2.02546e-04 DD step 26858999 load imb.: force 19.0% Step Time Lambda 26859000 537180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98749e+03 1.19876e+04 4.48751e+01 7.89838e+01 -9.11695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39792e+04 -1.51402e+04 -1.25190e+05 3.15876e+04 -9.36023e+04 Temperature Pressure (bar) Constr. rmsd 3.02151e+02 -7.21276e+00 1.93753e-04 DD step 26859499 load imb.: force 20.8% Step Time Lambda 26859500 537190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94879e+03 1.21988e+04 3.34288e+01 5.20542e+01 -9.15909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43672e+04 -1.51399e+04 -1.25865e+05 3.10960e+04 -9.47689e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 7.29056e+00 1.96842e-04 DD step 26859999 load imb.: force 20.5% Step Time Lambda 26860000 537200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97447e+03 1.21383e+04 5.24436e+01 6.32336e+01 -9.10451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44885e+04 -1.50951e+04 -1.25400e+05 3.16198e+04 -9.37805e+04 Temperature Pressure (bar) Constr. rmsd 3.02459e+02 -5.77390e+01 1.95812e-04 DD step 26860499 load imb.: force 20.5% Step Time Lambda 26860500 537210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28289e+03 1.20872e+04 3.58127e+01 5.07904e+01 -9.06828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44561e+04 -1.52751e+04 -1.24957e+05 3.07270e+04 -9.42303e+04 Temperature Pressure (bar) Constr. rmsd 2.93919e+02 3.28344e+01 1.90244e-04 DD step 26860999 load imb.: force 23.3% Step Time Lambda 26861000 537220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24113e+03 1.22826e+04 3.51525e+01 4.23268e+01 -9.11200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54241e+04 -1.54748e+04 -1.26418e+05 3.15521e+04 -9.48657e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 4.77270e+01 1.92064e-04 DD step 26861499 load imb.: force 19.8% Step Time Lambda 26861500 537230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92770e+03 1.22690e+04 3.42445e+01 6.73267e+01 -9.04742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43666e+04 -1.51588e+04 -1.24701e+05 3.10283e+04 -9.36730e+04 Temperature Pressure (bar) Constr. rmsd 2.96801e+02 -2.59395e+01 2.00436e-04 DD step 26861999 load imb.: force 21.5% Step Time Lambda 26862000 537240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03912e+03 1.21610e+04 4.60859e+01 6.35865e+01 -9.10159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45134e+04 -1.51925e+04 -1.25412e+05 3.11863e+04 -9.42258e+04 Temperature Pressure (bar) Constr. rmsd 2.98312e+02 3.12654e+01 1.97864e-04 DD step 26862499 load imb.: force 18.5% Step Time Lambda 26862500 537250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09299e+03 1.24148e+04 3.21701e+01 4.82385e+01 -9.09547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52616e+04 -1.53386e+04 -1.25967e+05 3.15431e+04 -9.44236e+04 Temperature Pressure (bar) Constr. rmsd 3.01725e+02 5.51835e+01 1.98221e-04 DD step 26862999 load imb.: force 19.8% Step Time Lambda 26863000 537260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14966e+03 1.22009e+04 3.88379e+01 5.66628e+01 -9.10508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44955e+04 -1.53163e+04 -1.25417e+05 3.20235e+04 -9.33931e+04 Temperature Pressure (bar) Constr. rmsd 3.06320e+02 9.34855e-02 1.95944e-04 DD step 26863499 load imb.: force 26.0% Step Time Lambda 26863500 537270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94271e+03 1.24126e+04 4.03820e+01 5.74060e+01 -9.06821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50766e+04 -1.52292e+04 -1.25535e+05 3.18438e+04 -9.36909e+04 Temperature Pressure (bar) Constr. rmsd 3.04601e+02 7.74234e+01 1.98489e-04 DD step 26863999 load imb.: force 22.8% Step Time Lambda 26864000 537280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98585e+03 1.23131e+04 1.77462e+01 6.49818e+01 -9.06911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50736e+04 -1.52236e+04 -1.25607e+05 3.12112e+04 -9.43954e+04 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 7.84370e+01 1.92658e-04 DD step 26864499 load imb.: force 19.6% Step Time Lambda 26864500 537290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93757e+03 1.25298e+04 3.47538e+01 5.58595e+01 -9.04936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49728e+04 -1.53092e+04 -1.25218e+05 3.14103e+04 -9.38073e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 2.88845e+00 1.94980e-04 DD step 26864999 load imb.: force 18.8% Step Time Lambda 26865000 537300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99205e+03 1.25191e+04 4.55685e+01 6.79387e+01 -9.09369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54568e+04 -1.53929e+04 -1.26162e+05 3.18752e+04 -9.42868e+04 Temperature Pressure (bar) Constr. rmsd 3.04902e+02 4.32216e+01 1.88180e-04 DD step 26865499 load imb.: force 22.8% Step Time Lambda 26865500 537310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31351e+03 1.23459e+04 5.30961e+01 6.70593e+01 -9.10701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54614e+04 -1.53670e+04 -1.26119e+05 3.18603e+04 -9.42587e+04 Temperature Pressure (bar) Constr. rmsd 3.04759e+02 7.65286e+01 2.00380e-04 DD step 26865999 load imb.: force 24.2% Step Time Lambda 26866000 537320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94991e+03 1.20673e+04 2.59170e+01 4.66324e+01 -9.14065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43279e+04 -1.51641e+04 -1.25809e+05 3.14042e+04 -9.44044e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 -2.04046e+01 1.96218e-04 DD step 26866499 load imb.: force 21.6% Step Time Lambda 26866500 537330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89943e+03 1.22240e+04 2.46157e+01 6.28956e+01 -9.14421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49155e+04 -1.52266e+04 -1.26373e+05 3.11670e+04 -9.52062e+04 Temperature Pressure (bar) Constr. rmsd 2.98128e+02 7.46246e+01 1.95582e-04 DD step 26866999 load imb.: force 19.6% Step Time Lambda 26867000 537340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03470e+03 1.20926e+04 2.69651e+01 7.88706e+01 -9.12598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46993e+04 -1.52201e+04 -1.25946e+05 3.15174e+04 -9.44288e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 -2.61081e+01 1.94529e-04 DD step 26867499 load imb.: force 21.0% Step Time Lambda 26867500 537350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19720e+03 1.21649e+04 3.83997e+01 5.05768e+01 -9.10957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46680e+04 -1.51562e+04 -1.25469e+05 3.18180e+04 -9.36508e+04 Temperature Pressure (bar) Constr. rmsd 3.04355e+02 -3.00827e+01 1.91043e-04 DD step 26867999 load imb.: force 22.8% Step Time Lambda 26868000 537360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26264e+03 1.23513e+04 3.54844e+01 6.50320e+01 -9.16549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45590e+04 -1.53222e+04 -1.25822e+05 3.13859e+04 -9.44357e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 3.16551e+01 2.02234e-04 DD step 26868499 load imb.: force 22.2% Step Time Lambda 26868500 537370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13417e+03 1.19986e+04 4.14152e+01 6.67297e+01 -9.07390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42986e+04 -1.51314e+04 -1.24928e+05 3.13016e+04 -9.36264e+04 Temperature Pressure (bar) Constr. rmsd 2.99415e+02 6.74907e+01 1.88004e-04 DD step 26868999 load imb.: force 21.3% Step Time Lambda 26869000 537380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94092e+03 1.22413e+04 2.00713e+01 7.15167e+01 -9.08650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50933e+04 -1.52487e+04 -1.25933e+05 3.13925e+04 -9.45406e+04 Temperature Pressure (bar) Constr. rmsd 3.00285e+02 9.07532e+00 1.84788e-04 DD step 26869499 load imb.: force 20.5% Step Time Lambda 26869500 537390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99037e+03 1.22802e+04 2.46683e+01 4.73138e+01 -9.09804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46320e+04 -1.52494e+04 -1.25519e+05 3.15591e+04 -9.39602e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 -1.75996e+01 1.94198e-04 DD step 26869999 load imb.: force 19.0% Step Time Lambda 26870000 537400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08400e+03 1.23761e+04 3.45723e+01 5.15258e+01 -9.08000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51304e+04 -1.53427e+04 -1.25727e+05 3.10208e+04 -9.47060e+04 Temperature Pressure (bar) Constr. rmsd 2.96729e+02 2.83918e+01 2.01138e-04 DD step 26870499 load imb.: force 21.7% Step Time Lambda 26870500 537410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82356e+03 1.22449e+04 2.43461e+01 5.39251e+01 -9.08679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49270e+04 -1.52036e+04 -1.25852e+05 3.15576e+04 -9.42941e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 -1.07944e+01 1.92866e-04 DD step 26870999 load imb.: force 22.8% Step Time Lambda 26871000 537420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02469e+03 1.20192e+04 3.23608e+01 6.31318e+01 -9.15338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43449e+04 -1.52801e+04 -1.26019e+05 3.07866e+04 -9.52328e+04 Temperature Pressure (bar) Constr. rmsd 2.94489e+02 1.65025e+01 1.98839e-04 DD step 26871499 load imb.: force 22.7% Step Time Lambda 26871500 537430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00906e+03 1.21162e+04 4.33840e+01 6.02967e+01 -9.08711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44265e+04 -1.52490e+04 -1.25318e+05 3.09236e+04 -9.43941e+04 Temperature Pressure (bar) Constr. rmsd 2.95799e+02 1.85186e+01 1.84625e-04 DD step 26871999 load imb.: force 21.7% Step Time Lambda 26872000 537440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12466e+03 1.24540e+04 2.21987e+01 5.45284e+01 -9.11235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54183e+04 -1.54094e+04 -1.26296e+05 3.17417e+04 -9.45542e+04 Temperature Pressure (bar) Constr. rmsd 3.03625e+02 -6.94907e+00 1.93391e-04 DD step 26872499 load imb.: force 18.6% Step Time Lambda 26872500 537450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04795e+03 1.22568e+04 2.02950e+01 3.90039e+01 -9.14538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46374e+04 -1.52738e+04 -1.26001e+05 3.08276e+04 -9.51734e+04 Temperature Pressure (bar) Constr. rmsd 2.94881e+02 1.26535e+01 2.02417e-04 DD step 26872999 load imb.: force 23.5% Step Time Lambda 26873000 537460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98331e+03 1.22058e+04 3.73881e+01 5.18357e+01 -9.09846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48737e+04 -1.52019e+04 -1.25782e+05 3.13736e+04 -9.44083e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 8.90288e+01 1.93992e-04 DD step 26873499 load imb.: force 21.6% Step Time Lambda 26873500 537470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00708e+03 1.22648e+04 2.12156e+01 6.62215e+01 -9.13146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50111e+04 -1.53412e+04 -1.26308e+05 3.13396e+04 -9.49680e+04 Temperature Pressure (bar) Constr. rmsd 2.99779e+02 4.72061e+01 1.91937e-04 DD step 26873999 load imb.: force 20.9% Step Time Lambda 26874000 537480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97475e+03 1.20568e+04 2.70550e+01 6.00571e+01 -9.11962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45464e+04 -1.52140e+04 -1.25838e+05 3.18027e+04 -9.40353e+04 Temperature Pressure (bar) Constr. rmsd 3.04208e+02 -4.02874e+01 2.04067e-04 DD step 26874499 load imb.: force 21.7% Step Time Lambda 26874500 537490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15232e+03 1.21760e+04 1.89822e+01 4.89182e+01 -9.09924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48280e+04 -1.53286e+04 -1.25753e+05 3.16788e+04 -9.40740e+04 Temperature Pressure (bar) Constr. rmsd 3.03023e+02 -7.37026e+01 2.07608e-04 DD step 26874999 load imb.: force 22.3% Step Time Lambda 26875000 537500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73055e+03 1.21924e+04 3.01223e+01 7.26563e+01 -9.07013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46231e+04 -1.50990e+04 -1.25398e+05 3.12938e+04 -9.41039e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 -4.17551e+01 1.97131e-04 DD step 26875499 load imb.: force 20.9% Step Time Lambda 26875500 537510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01545e+03 1.23714e+04 3.64763e+01 5.20687e+01 -9.14815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48951e+04 -1.53251e+04 -1.26226e+05 3.10070e+04 -9.52193e+04 Temperature Pressure (bar) Constr. rmsd 2.96597e+02 2.67419e+00 1.93769e-04 DD step 26875999 load imb.: force 21.2% Step Time Lambda 26876000 537520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11922e+03 1.22669e+04 1.96814e+01 6.62661e+01 -9.09515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47003e+04 -1.52162e+04 -1.25396e+05 3.18875e+04 -9.35084e+04 Temperature Pressure (bar) Constr. rmsd 3.05020e+02 -6.94182e+01 1.99668e-04 DD step 26876499 load imb.: force 20.3% Step Time Lambda 26876500 537530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14512e+03 1.21278e+04 3.06600e+01 4.48016e+01 -9.19362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45754e+04 -1.53867e+04 -1.26550e+05 3.09653e+04 -9.55846e+04 Temperature Pressure (bar) Constr. rmsd 2.96198e+02 -7.75635e-01 1.96773e-04 DD step 26876999 load imb.: force 21.2% Step Time Lambda 26877000 537540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00649e+03 1.23876e+04 5.24148e+01 5.73027e+01 -9.09745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50464e+04 -1.52470e+04 -1.25764e+05 3.14391e+04 -9.43251e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 -3.62747e+00 2.03008e-04 DD step 26877499 load imb.: force 19.3% Step Time Lambda 26877500 537550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03607e+03 1.23060e+04 3.44271e+01 6.86355e+01 -9.08837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48583e+04 -1.52237e+04 -1.25521e+05 3.15016e+04 -9.40190e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 -3.71487e+01 1.97669e-04 DD step 26877999 load imb.: force 20.7% Step Time Lambda 26878000 537560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07335e+03 1.21817e+04 3.45772e+01 4.93476e+01 -9.10708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51871e+04 -1.52086e+04 -1.26127e+05 3.17135e+04 -9.44140e+04 Temperature Pressure (bar) Constr. rmsd 3.03355e+02 5.90958e+01 1.97087e-04 DD step 26878499 load imb.: force 21.7% Step Time Lambda 26878500 537570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23142e+03 1.22538e+04 3.19226e+01 6.45898e+01 -9.10441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46304e+04 -1.51795e+04 -1.25272e+05 3.10897e+04 -9.41827e+04 Temperature Pressure (bar) Constr. rmsd 2.97388e+02 -3.45706e+01 1.98298e-04 DD step 26878999 load imb.: force 19.9% Step Time Lambda 26879000 537580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15604e+03 1.22615e+04 2.76386e+01 5.00175e+01 -9.12351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46618e+04 -1.52367e+04 -1.25638e+05 3.13807e+04 -9.42577e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 -6.19653e+01 1.93479e-04 DD step 26879499 load imb.: force 24.2% Step Time Lambda 26879500 537590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25585e+03 1.23899e+04 2.61716e+01 6.56091e+01 -9.11753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56119e+04 -1.53857e+04 -1.26435e+05 3.17722e+04 -9.46632e+04 Temperature Pressure (bar) Constr. rmsd 3.03917e+02 7.63391e+01 1.93700e-04 DD step 26879999 load imb.: force 23.7% Step Time Lambda 26880000 537600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24998e+03 1.24665e+04 3.95469e+01 7.04988e+01 -9.13968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48960e+04 -1.53917e+04 -1.25858e+05 3.12532e+04 -9.46049e+04 Temperature Pressure (bar) Constr. rmsd 2.98952e+02 7.46273e+01 1.94435e-04 DD step 26880499 load imb.: force 20.7% Step Time Lambda 26880500 537610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28260e+03 1.23014e+04 3.23476e+01 5.35872e+01 -9.16478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44924e+04 -1.53322e+04 -1.25803e+05 3.12854e+04 -9.45171e+04 Temperature Pressure (bar) Constr. rmsd 2.99261e+02 4.95108e+01 1.89424e-04 DD step 26880999 load imb.: force 21.7% Step Time Lambda 26881000 537620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00102e+03 1.22902e+04 1.43300e+01 8.88530e+01 -9.08651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53100e+04 -1.54063e+04 -1.26187e+05 3.15712e+04 -9.46158e+04 Temperature Pressure (bar) Constr. rmsd 3.01994e+02 4.37750e+01 1.98772e-04 DD step 26881499 load imb.: force 24.0% Step Time Lambda 26881500 537630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07912e+03 1.21649e+04 4.31871e+01 6.99859e+01 -9.14559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42946e+04 -1.53212e+04 -1.25714e+05 3.08194e+04 -9.48951e+04 Temperature Pressure (bar) Constr. rmsd 2.94802e+02 -1.05686e+02 1.86614e-04 DD step 26881999 load imb.: force 19.4% Step Time Lambda 26882000 537640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06129e+03 1.20700e+04 3.13484e+01 6.94600e+01 -9.11427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46586e+04 -1.53490e+04 -1.25918e+05 3.14055e+04 -9.45127e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 1.97385e+01 1.91274e-04 DD step 26882499 load imb.: force 20.7% Step Time Lambda 26882500 537650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06157e+03 1.22145e+04 2.95361e+01 5.32989e+01 -9.10496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42891e+04 -1.52049e+04 -1.25185e+05 3.11394e+04 -9.40453e+04 Temperature Pressure (bar) Constr. rmsd 2.97863e+02 -3.71691e+01 1.88031e-04 DD step 26882999 load imb.: force 18.4% Step Time Lambda 26883000 537660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99718e+03 1.21317e+04 4.11370e+01 6.72011e+01 -9.10863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48573e+04 -1.51940e+04 -1.25900e+05 3.17134e+04 -9.41871e+04 Temperature Pressure (bar) Constr. rmsd 3.03354e+02 1.62375e+01 1.91586e-04 DD step 26883499 load imb.: force 19.7% Step Time Lambda 26883500 537670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08068e+03 1.23808e+04 3.69890e+01 7.02357e+01 -9.11528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46907e+04 -1.52867e+04 -1.25562e+05 3.13968e+04 -9.41648e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 8.70905e+01 1.95819e-04 DD step 26883999 load imb.: force 20.5% Step Time Lambda 26884000 537680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97180e+03 1.21516e+04 3.47596e+01 7.24633e+01 -9.06800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47466e+04 -1.51817e+04 -1.25378e+05 3.11095e+04 -9.42680e+04 Temperature Pressure (bar) Constr. rmsd 2.97578e+02 -7.79808e+01 1.88899e-04 DD step 26884499 load imb.: force 22.9% Step Time Lambda 26884500 537690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09647e+03 1.22314e+04 2.46331e+01 6.93612e+01 -9.11457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44985e+04 -1.52634e+04 -1.25486e+05 3.13620e+04 -9.41236e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 -7.22927e+01 1.89170e-04 DD step 26884999 load imb.: force 18.8% Step Time Lambda 26885000 537700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18593e+03 1.24482e+04 3.17869e+01 6.08198e+01 -9.09439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53224e+04 -1.54021e+04 -1.25942e+05 3.22447e+04 -9.36970e+04 Temperature Pressure (bar) Constr. rmsd 3.08436e+02 -4.59777e+00 2.04088e-04 DD step 26885499 load imb.: force 19.9% Step Time Lambda 26885500 537710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92435e+03 1.20338e+04 4.95597e+01 6.51216e+01 -9.06232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44044e+04 -1.51672e+04 -1.25122e+05 3.13575e+04 -9.37645e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 1.41132e+01 1.95997e-04 DD step 26885999 load imb.: force 19.0% Step Time Lambda 26886000 537720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20548e+03 1.21609e+04 3.79496e+01 5.21414e+01 -9.08366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46518e+04 -1.52978e+04 -1.25330e+05 3.15395e+04 -9.37903e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 3.44770e+01 1.97400e-04 DD step 26886499 load imb.: force 21.7% Step Time Lambda 26886500 537730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88475e+03 1.22660e+04 2.35419e+01 6.83509e+01 -9.10825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47577e+04 -1.52209e+04 -1.25818e+05 3.15478e+04 -9.42706e+04 Temperature Pressure (bar) Constr. rmsd 3.01770e+02 -5.14733e+01 1.88947e-04 DD step 26886999 load imb.: force 21.1% Step Time Lambda 26887000 537740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20118e+03 1.23094e+04 3.00316e+01 5.12338e+01 -9.07512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43348e+04 -1.53117e+04 -1.24806e+05 3.15473e+04 -9.32586e+04 Temperature Pressure (bar) Constr. rmsd 3.01765e+02 -3.66570e+01 1.90323e-04 DD step 26887499 load imb.: force 21.8% Step Time Lambda 26887500 537750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08473e+03 1.23437e+04 3.30554e+01 7.16088e+01 -9.12660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49273e+04 -1.53268e+04 -1.25987e+05 3.14560e+04 -9.45310e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 -2.17062e+01 1.93512e-04 DD step 26887999 load imb.: force 17.1% Step Time Lambda 26888000 537760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10728e+03 1.23565e+04 3.24294e+01 7.53550e+01 -9.08581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48283e+04 -1.53575e+04 -1.25472e+05 3.15049e+04 -9.39675e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 1.08164e+01 2.02910e-04 DD step 26888499 load imb.: force 19.4% Step Time Lambda 26888500 537770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97321e+03 1.21430e+04 3.44307e+01 9.03679e+01 -9.12760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43375e+04 -1.50668e+04 -1.25439e+05 3.10652e+04 -9.43740e+04 Temperature Pressure (bar) Constr. rmsd 2.97154e+02 -5.84459e+01 1.88761e-04 DD step 26888999 load imb.: force 20.8% Step Time Lambda 26889000 537780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29066e+03 1.24059e+04 3.32671e+01 5.00300e+01 -9.11700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45306e+04 -1.55139e+04 -1.25435e+05 3.10040e+04 -9.44306e+04 Temperature Pressure (bar) Constr. rmsd 2.96568e+02 -3.51846e+01 2.20322e-04 DD step 26889499 load imb.: force 24.4% Step Time Lambda 26889500 537790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99398e+03 1.22760e+04 2.89705e+01 5.97162e+01 -9.13062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51530e+04 -1.53022e+04 -1.26403e+05 3.13152e+04 -9.50875e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 6.28796e+01 2.03708e-04 DD step 26889999 load imb.: force 19.9% Step Time Lambda 26890000 537800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07807e+03 1.24316e+04 2.36897e+01 5.12523e+01 -9.04365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50244e+04 -1.52441e+04 -1.25120e+05 3.12539e+04 -9.38663e+04 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 -1.86105e+01 2.05015e-04 DD step 26890499 load imb.: force 21.1% Step Time Lambda 26890500 537810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13667e+03 1.23176e+04 4.01649e+01 7.92549e+01 -9.09516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50904e+04 -1.53366e+04 -1.25805e+05 3.15932e+04 -9.42118e+04 Temperature Pressure (bar) Constr. rmsd 3.02205e+02 5.66781e+01 2.04050e-04 DD step 26890999 load imb.: force 21.6% Step Time Lambda 26891000 537820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90919e+03 1.21278e+04 1.70998e+01 5.67667e+01 -9.11201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50471e+04 -1.53171e+04 -1.26373e+05 3.12259e+04 -9.51475e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 6.45908e+01 1.89218e-04 DD step 26891499 load imb.: force 22.7% Step Time Lambda 26891500 537830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92063e+03 1.22187e+04 4.42474e+01 4.75186e+01 -9.11046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46918e+04 -1.51443e+04 -1.25710e+05 3.16318e+04 -9.40778e+04 Temperature Pressure (bar) Constr. rmsd 3.02574e+02 3.57042e+01 1.98920e-04 DD step 26891999 load imb.: force 22.2% Step Time Lambda 26892000 537840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21749e+03 1.21979e+04 3.12908e+01 7.62170e+01 -9.09930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50013e+04 -1.53260e+04 -1.25797e+05 3.17904e+04 -9.40070e+04 Temperature Pressure (bar) Constr. rmsd 3.04091e+02 4.30284e+01 2.01993e-04 DD step 26892499 load imb.: force 27.4% Step Time Lambda 26892500 537850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97303e+03 1.22239e+04 4.57349e+01 5.75299e+01 -9.09567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43254e+04 -1.52290e+04 -1.25211e+05 3.11041e+04 -9.41068e+04 Temperature Pressure (bar) Constr. rmsd 2.97525e+02 -5.85353e+01 1.87395e-04 DD step 26892999 load imb.: force 21.8% Step Time Lambda 26893000 537860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17080e+03 1.20461e+04 2.36407e+01 5.15370e+01 -9.11865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46393e+04 -1.50824e+04 -1.25616e+05 3.07389e+04 -9.48771e+04 Temperature Pressure (bar) Constr. rmsd 2.94033e+02 -1.44718e+01 1.90666e-04 DD step 26893499 load imb.: force 18.5% Step Time Lambda 26893500 537870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05596e+03 1.20844e+04 3.62566e+01 5.82271e+01 -9.05790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43562e+04 -1.52235e+04 -1.24924e+05 3.13290e+04 -9.35948e+04 Temperature Pressure (bar) Constr. rmsd 2.99677e+02 4.23772e+01 1.86866e-04 DD step 26893999 load imb.: force 20.2% Step Time Lambda 26894000 537880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14873e+03 1.22451e+04 5.18173e+01 5.82693e+01 -9.10473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49424e+04 -1.52151e+04 -1.25701e+05 3.12951e+04 -9.44058e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 6.71646e+01 1.95258e-04 DD step 26894499 load imb.: force 21.2% Step Time Lambda 26894500 537890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03667e+03 1.21890e+04 2.58167e+01 5.77599e+01 -9.09687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50172e+04 -1.53260e+04 -1.26003e+05 3.09620e+04 -9.50406e+04 Temperature Pressure (bar) Constr. rmsd 2.96166e+02 -7.19451e+01 2.03726e-04 DD step 26894999 load imb.: force 18.3% Step Time Lambda 26895000 537900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15623e+03 1.22549e+04 4.85675e+01 7.16464e+01 -9.11567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51620e+04 -1.53345e+04 -1.26122e+05 3.11562e+04 -9.49657e+04 Temperature Pressure (bar) Constr. rmsd 2.98024e+02 8.63015e+01 1.86477e-04 DD step 26895499 load imb.: force 19.1% Step Time Lambda 26895500 537910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26489e+03 1.21955e+04 2.68253e+01 5.76585e+01 -9.14126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45480e+04 -1.53126e+04 -1.25728e+05 3.11346e+04 -9.45938e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 3.14349e+01 1.90209e-04 DD step 26895999 load imb.: force 21.8% Step Time Lambda 26896000 537920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90886e+03 1.22248e+04 2.63612e+01 5.99717e+01 -9.12295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46175e+04 -1.51494e+04 -1.25776e+05 3.14978e+04 -9.42787e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 -8.62509e+01 1.91798e-04 DD step 26896499 load imb.: force 20.1% Step Time Lambda 26896500 537930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09469e+03 1.22312e+04 4.33056e+01 5.78936e+01 -9.13770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37877e+04 -1.51897e+04 -1.24927e+05 3.13750e+04 -9.35523e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 -3.42569e+00 1.84469e-04 DD step 26896999 load imb.: force 19.5% Step Time Lambda 26897000 537940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11099e+03 1.23505e+04 3.49202e+01 7.09440e+01 -9.11119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51465e+04 -1.52062e+04 -1.25897e+05 3.16581e+04 -9.42392e+04 Temperature Pressure (bar) Constr. rmsd 3.02825e+02 2.53449e+01 1.97159e-04 DD step 26897499 load imb.: force 20.8% Step Time Lambda 26897500 537950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95959e+03 1.21274e+04 2.45349e+01 7.20269e+01 -9.11714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42999e+04 -1.51700e+04 -1.25458e+05 3.12311e+04 -9.42267e+04 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 -3.84138e+01 1.99177e-04 DD step 26897999 load imb.: force 19.9% Step Time Lambda 26898000 537960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94558e+03 1.24273e+04 4.50128e+01 7.21262e+01 -9.08584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52894e+04 -1.52744e+04 -1.25932e+05 3.12214e+04 -9.47107e+04 Temperature Pressure (bar) Constr. rmsd 2.98648e+02 3.95042e+01 1.93501e-04 DD step 26898499 load imb.: force 18.0% Step Time Lambda 26898500 537970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07336e+03 1.22990e+04 3.40600e+01 6.70648e+01 -9.09254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49248e+04 -1.52273e+04 -1.25604e+05 3.12845e+04 -9.43196e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 3.79215e+01 1.98366e-04 DD step 26898999 load imb.: force 20.5% Step Time Lambda 26899000 537980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90184e+03 1.23478e+04 2.57179e+01 6.83947e+01 -9.17878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47367e+04 -1.51930e+04 -1.26374e+05 3.13046e+04 -9.50691e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 -1.73105e+01 2.00500e-04 DD step 26899499 load imb.: force 23.5% Step Time Lambda 26899500 537990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03145e+03 1.21999e+04 2.74125e+01 6.17581e+01 -9.08396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49657e+04 -1.53550e+04 -1.25840e+05 3.15340e+04 -9.43058e+04 Temperature Pressure (bar) Constr. rmsd 3.01638e+02 -2.76490e+01 2.01224e-04 DD step 26899999 load imb.: force 21.2% Step Time Lambda 26900000 538000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95648e+03 1.22928e+04 4.20743e+01 6.21006e+01 -9.11250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49987e+04 -1.52167e+04 -1.25987e+05 3.12725e+04 -9.47144e+04 Temperature Pressure (bar) Constr. rmsd 2.99137e+02 -3.65342e+01 1.88199e-04 DD step 26900499 load imb.: force 21.2% Step Time Lambda 26900500 538010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15064e+03 1.21017e+04 2.50415e+01 5.69122e+01 -9.13488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46123e+04 -1.51721e+04 -1.25799e+05 3.12103e+04 -9.45886e+04 Temperature Pressure (bar) Constr. rmsd 2.98542e+02 -1.92899e+01 1.93450e-04 DD step 26900999 load imb.: force 16.3% Step Time Lambda 26901000 538020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08608e+03 1.21442e+04 2.73336e+01 6.70961e+01 -9.12941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43407e+04 -1.52482e+04 -1.25558e+05 3.14508e+04 -9.41074e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 9.93747e+01 1.99692e-04 DD step 26901499 load imb.: force 21.9% Step Time Lambda 26901500 538030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03137e+03 1.23456e+04 4.36377e+01 7.00191e+01 -9.09075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48932e+04 -1.53023e+04 -1.25612e+05 3.13675e+04 -9.42449e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 2.43978e+01 1.94722e-04 DD step 26901999 load imb.: force 20.7% Step Time Lambda 26902000 538040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01953e+03 1.24433e+04 2.19994e+01 8.81415e+01 -9.05686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56264e+04 -1.54040e+04 -1.26026e+05 3.15374e+04 -9.44887e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 1.82349e+01 1.90305e-04 DD step 26902499 load imb.: force 22.6% Step Time Lambda 26902500 538050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99272e+03 1.23412e+04 3.97271e+01 6.80434e+01 -9.13483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55013e+04 -1.53852e+04 -1.26793e+05 3.16888e+04 -9.51043e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 1.88472e+00 2.03814e-04 DD step 26902999 load imb.: force 20.5% Step Time Lambda 26903000 538060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73179e+03 1.26070e+04 2.95029e+01 5.96955e+01 -9.10790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47880e+04 -1.52354e+04 -1.25674e+05 3.11204e+04 -9.45539e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 3.18062e+00 1.96138e-04 DD step 26903499 load imb.: force 20.5% Step Time Lambda 26903500 538070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92267e+03 1.22589e+04 3.13489e+01 8.02568e+01 -9.17459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46072e+04 -1.52672e+04 -1.26327e+05 3.16800e+04 -9.46471e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 -1.30400e+02 1.95781e-04 DD step 26903999 load imb.: force 22.4% Step Time Lambda 26904000 538080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93130e+03 1.22695e+04 3.09521e+01 6.07399e+01 -9.11885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46900e+04 -1.52967e+04 -1.25883e+05 3.14710e+04 -9.44117e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 -1.63269e+01 1.99163e-04 DD step 26904499 load imb.: force 20.5% Step Time Lambda 26904500 538090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93551e+03 1.21356e+04 2.45896e+01 5.99645e+01 -9.10534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44922e+04 -1.51993e+04 -1.25589e+05 3.10011e+04 -9.45882e+04 Temperature Pressure (bar) Constr. rmsd 2.96541e+02 4.37716e+01 1.96212e-04 DD step 26904999 load imb.: force 23.4% Step Time Lambda 26905000 538100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99599e+03 1.22749e+04 2.11388e+01 5.52989e+01 -9.06444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46886e+04 -1.53681e+04 -1.25354e+05 3.12674e+04 -9.40865e+04 Temperature Pressure (bar) Constr. rmsd 2.99088e+02 4.81411e+01 2.03319e-04 DD step 26905499 load imb.: force 20.2% Step Time Lambda 26905500 538110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84306e+03 1.21652e+04 2.90865e+01 6.77326e+01 -9.09778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40159e+04 -1.51273e+04 -1.25016e+05 3.10540e+04 -9.39620e+04 Temperature Pressure (bar) Constr. rmsd 2.97047e+02 4.19726e+00 1.87821e-04 DD step 26905999 load imb.: force 21.3% Step Time Lambda 26906000 538120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89974e+03 1.22536e+04 2.51390e+01 8.42286e+01 -9.07828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53427e+04 -1.52680e+04 -1.26131e+05 3.15841e+04 -9.45466e+04 Temperature Pressure (bar) Constr. rmsd 3.02118e+02 -4.04143e+01 1.96786e-04 DD step 26906499 load imb.: force 18.3% Step Time Lambda 26906500 538130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01456e+03 1.21202e+04 2.90584e+01 5.55218e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40261e+04 -1.52763e+04 -1.25169e+05 3.16576e+04 -9.35116e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 -1.54466e+01 2.02290e-04 DD step 26906999 load imb.: force 18.5% Step Time Lambda 26907000 538140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97095e+03 1.22421e+04 3.06827e+01 6.95276e+01 -9.12082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43881e+04 -1.51702e+04 -1.25453e+05 3.14564e+04 -9.39969e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 5.53246e+00 1.87717e-04 DD step 26907499 load imb.: force 19.9% Step Time Lambda 26907500 538150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08829e+03 1.21454e+04 3.81459e+01 5.53723e+01 -9.16298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45938e+04 -1.53720e+04 -1.26268e+05 3.11675e+04 -9.51009e+04 Temperature Pressure (bar) Constr. rmsd 2.98132e+02 -1.17114e+01 1.88604e-04 DD step 26907999 load imb.: force 21.3% Step Time Lambda 26908000 538160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18787e+03 1.21560e+04 2.73545e+01 3.49966e+01 -9.08882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49639e+04 -1.53783e+04 -1.25824e+05 3.16356e+04 -9.41885e+04 Temperature Pressure (bar) Constr. rmsd 3.02610e+02 7.42397e+00 2.00967e-04 DD step 26908499 load imb.: force 21.5% Step Time Lambda 26908500 538170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88993e+03 1.22399e+04 3.99412e+01 5.93905e+01 -9.14074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42332e+04 -1.51895e+04 -1.25601e+05 3.15554e+04 -9.40455e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 -3.29458e+01 1.90103e-04 DD step 26908999 load imb.: force 24.1% Step Time Lambda 26909000 538180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08895e+03 1.24422e+04 3.03536e+01 5.39583e+01 -9.10559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52784e+04 -1.54160e+04 -1.26135e+05 3.12727e+04 -9.48621e+04 Temperature Pressure (bar) Constr. rmsd 2.99138e+02 8.85719e+01 2.13320e-04 DD step 26909499 load imb.: force 21.4% Step Time Lambda 26909500 538190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97296e+03 1.23033e+04 4.42627e+01 8.23204e+01 -9.11530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48144e+04 -1.52622e+04 -1.25827e+05 3.12528e+04 -9.45740e+04 Temperature Pressure (bar) Constr. rmsd 2.98948e+02 -8.40612e+00 1.93831e-04 DD step 26909999 load imb.: force 20.4% Step Time Lambda 26910000 538200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03107e+03 1.24335e+04 2.66934e+01 8.22988e+01 -9.15335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55287e+04 -1.52787e+04 -1.26767e+05 3.15927e+04 -9.51747e+04 Temperature Pressure (bar) Constr. rmsd 3.02200e+02 5.07658e+01 2.07180e-04 DD step 26910499 load imb.: force 25.8% Step Time Lambda 26910500 538210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93501e+03 1.21736e+04 3.20342e+01 4.88470e+01 -9.13326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46636e+04 -1.51208e+04 -1.25927e+05 3.13611e+04 -9.45664e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 -2.19153e+01 1.99784e-04 DD step 26910999 load imb.: force 21.8% Step Time Lambda 26911000 538220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12479e+03 1.22900e+04 2.61021e+01 5.83897e+01 -9.18057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.53112e+04 -1.26521e+05 3.12844e+04 -9.52368e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 1.57449e+01 2.00770e-04 DD step 26911499 load imb.: force 18.3% Step Time Lambda 26911500 538230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08116e+03 1.23377e+04 2.75617e+01 5.91925e+01 -9.09766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47050e+04 -1.53269e+04 -1.25503e+05 3.15001e+04 -9.40027e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 2.47906e+01 2.11776e-04 DD step 26911999 load imb.: force 19.0% Step Time Lambda 26912000 538240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02188e+03 1.21974e+04 3.34345e+01 4.61926e+01 -9.06349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47617e+04 -1.52757e+04 -1.25373e+05 3.18294e+04 -9.35440e+04 Temperature Pressure (bar) Constr. rmsd 3.04463e+02 -5.97386e+01 2.09618e-04 DD step 26912499 load imb.: force 18.5% Step Time Lambda 26912500 538250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91039e+03 1.20625e+04 3.18625e+01 6.19439e+01 -9.08377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47720e+04 -1.50679e+04 -1.25611e+05 3.09408e+04 -9.46701e+04 Temperature Pressure (bar) Constr. rmsd 2.95964e+02 4.50792e+01 1.87264e-04 DD step 26912999 load imb.: force 19.7% Step Time Lambda 26913000 538260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12576e+03 1.24794e+04 3.11694e+01 6.53400e+01 -9.06270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58146e+04 -1.54659e+04 -1.26206e+05 3.11377e+04 -9.50681e+04 Temperature Pressure (bar) Constr. rmsd 2.97847e+02 7.40773e+01 2.05841e-04 DD step 26913499 load imb.: force 21.0% Step Time Lambda 26913500 538270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12077e+03 1.21223e+04 4.23630e+01 8.22807e+01 -9.11102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41899e+04 -1.51694e+04 -1.25102e+05 3.12675e+04 -9.38342e+04 Temperature Pressure (bar) Constr. rmsd 2.99089e+02 -2.14323e+01 1.95231e-04 DD step 26913999 load imb.: force 21.1% Step Time Lambda 26914000 538280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03852e+03 1.21456e+04 3.23092e+01 7.34402e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52636e+04 -1.53008e+04 -1.26569e+05 3.14006e+04 -9.51682e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 9.04104e+01 1.92189e-04 DD step 26914499 load imb.: force 22.6% Step Time Lambda 26914500 538290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96347e+03 1.22061e+04 2.93106e+01 3.98815e+01 -9.12329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46671e+04 -1.52546e+04 -1.25916e+05 3.14460e+04 -9.44700e+04 Temperature Pressure (bar) Constr. rmsd 3.00796e+02 1.13734e+01 2.02736e-04 DD step 26914999 load imb.: force 21.0% Step Time Lambda 26915000 538300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91245e+03 1.20786e+04 3.38139e+01 6.91029e+01 -9.09988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44991e+04 -1.51325e+04 -1.25536e+05 3.08844e+04 -9.46521e+04 Temperature Pressure (bar) Constr. rmsd 2.95424e+02 2.57749e+01 1.95179e-04 DD step 26915499 load imb.: force 19.5% Step Time Lambda 26915500 538310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15132e+03 1.23028e+04 3.40784e+01 4.91526e+01 -9.12507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46990e+04 -1.52527e+04 -1.25665e+05 3.15245e+04 -9.41405e+04 Temperature Pressure (bar) Constr. rmsd 3.01547e+02 -8.63047e+00 1.96316e-04 DD step 26915999 load imb.: force 20.0% Step Time Lambda 26916000 538320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22436e+03 1.22131e+04 4.66678e+01 4.23545e+01 -9.13758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46837e+04 -1.51982e+04 -1.25731e+05 3.13528e+04 -9.43784e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 -7.23990e+01 1.85016e-04 DD step 26916499 load imb.: force 19.5% Step Time Lambda 26916500 538330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10072e+03 1.24208e+04 3.79877e+01 8.53960e+01 -9.11958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48960e+04 -1.54133e+04 -1.25860e+05 3.11112e+04 -9.47490e+04 Temperature Pressure (bar) Constr. rmsd 2.97593e+02 -2.92673e+01 1.93249e-04 DD step 26916999 load imb.: force 20.0% Step Time Lambda 26917000 538340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06044e+03 1.21422e+04 4.78857e+01 6.96271e+01 -9.11619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41312e+04 -1.51357e+04 -1.25109e+05 3.14369e+04 -9.36717e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 -7.48899e+00 2.03947e-04 DD step 26917499 load imb.: force 17.2% Step Time Lambda 26917500 538350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14730e+03 1.22569e+04 3.63303e+01 7.97682e+01 -9.17914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45906e+04 -1.52042e+04 -1.26066e+05 3.13393e+04 -9.47266e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 -9.95168e+01 1.92733e-04 DD step 26917999 load imb.: force 21.1% Step Time Lambda 26918000 538360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10531e+03 1.23078e+04 3.97682e+01 6.04003e+01 -9.09659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51711e+04 -1.53237e+04 -1.25947e+05 3.14798e+04 -9.44676e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 1.12589e+02 1.94755e-04 DD step 26918499 load imb.: force 19.0% Step Time Lambda 26918500 538370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12137e+03 1.22254e+04 3.96386e+01 6.91957e+01 -9.13808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45448e+04 -1.54307e+04 -1.25901e+05 3.14458e+04 -9.44550e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 -5.56991e+01 1.95939e-04 DD step 26918999 load imb.: force 19.9% Step Time Lambda 26919000 538380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92684e+03 1.22368e+04 3.81487e+01 4.43760e+01 -9.15537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35270e+04 -1.50945e+04 -1.24929e+05 3.11893e+04 -9.37398e+04 Temperature Pressure (bar) Constr. rmsd 2.98341e+02 2.35185e+01 1.92478e-04 DD step 26919499 load imb.: force 20.5% Step Time Lambda 26919500 538390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10232e+03 1.24793e+04 5.38043e+01 6.87093e+01 -9.12132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52518e+04 -1.52640e+04 -1.26025e+05 3.15761e+04 -9.44487e+04 Temperature Pressure (bar) Constr. rmsd 3.02041e+02 1.12037e+02 1.84619e-04 DD step 26919999 load imb.: force 19.7% Step Time Lambda 26920000 538400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17294e+03 1.23919e+04 3.56287e+01 4.72526e+01 -9.13925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53115e+04 -1.53699e+04 -1.26426e+05 3.17379e+04 -9.46882e+04 Temperature Pressure (bar) Constr. rmsd 3.03589e+02 8.22989e+00 2.23191e-04 DD step 26920499 load imb.: force 20.2% Step Time Lambda 26920500 538410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01266e+03 1.23628e+04 2.85623e+01 6.09093e+01 -9.15418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44636e+04 -1.52185e+04 -1.25759e+05 3.10044e+04 -9.47546e+04 Temperature Pressure (bar) Constr. rmsd 2.96572e+02 6.60071e+00 1.81374e-04 DD step 26920999 load imb.: force 21.4% Step Time Lambda 26921000 538420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94031e+03 1.23684e+04 3.80255e+01 5.10030e+01 -9.09449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51441e+04 -1.53178e+04 -1.26009e+05 3.11853e+04 -9.48237e+04 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 4.73936e+00 1.88434e-04 DD step 26921499 load imb.: force 23.8% Step Time Lambda 26921500 538430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13152e+03 1.22446e+04 2.73836e+01 6.65046e+01 -9.11372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48336e+04 -1.52979e+04 -1.25799e+05 3.13316e+04 -9.44670e+04 Temperature Pressure (bar) Constr. rmsd 2.99702e+02 1.81519e+01 1.89139e-04 DD step 26921999 load imb.: force 17.6% Step Time Lambda 26922000 538440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96241e+03 1.22846e+04 2.09631e+01 7.11922e+01 -9.13383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49441e+04 -1.52402e+04 -1.26183e+05 3.15562e+04 -9.46272e+04 Temperature Pressure (bar) Constr. rmsd 3.01851e+02 -3.06361e+01 2.01828e-04 DD step 26922499 load imb.: force 21.7% Step Time Lambda 26922500 538450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08205e+03 1.21462e+04 5.07344e+01 7.02946e+01 -9.13762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46255e+04 -1.52771e+04 -1.25929e+05 3.14169e+04 -9.45125e+04 Temperature Pressure (bar) Constr. rmsd 3.00518e+02 -6.32214e+01 1.93297e-04 DD step 26922999 load imb.: force 20.6% Step Time Lambda 26923000 538460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18248e+03 1.24535e+04 3.79653e+01 3.67001e+01 -9.14607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47623e+04 -1.52844e+04 -1.25797e+05 3.13425e+04 -9.44543e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 -7.67273e+01 2.06847e-04 DD step 26923499 load imb.: force 20.4% Step Time Lambda 26923500 538470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11977e+03 1.21217e+04 2.40111e+01 6.43226e+01 -9.16192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42120e+04 -1.51341e+04 -1.25635e+05 3.14304e+04 -9.42051e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 -3.72215e+01 1.90364e-04 DD step 26923999 load imb.: force 17.8% Step Time Lambda 26924000 538480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18034e+03 1.22326e+04 3.39151e+01 5.70942e+01 -9.11978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46679e+04 -1.51416e+04 -1.25503e+05 3.14513e+04 -9.40521e+04 Temperature Pressure (bar) Constr. rmsd 3.00847e+02 -4.02236e+01 1.89486e-04 DD step 26924499 load imb.: force 22.1% Step Time Lambda 26924500 538490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00922e+03 1.23953e+04 3.44064e+01 7.54524e+01 -9.15138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42914e+04 -1.53688e+04 -1.25660e+05 3.12671e+04 -9.43926e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 -2.49047e+01 1.96243e-04 DD step 26924999 load imb.: force 21.5% Step Time Lambda 26925000 538500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87994e+03 1.21933e+04 2.29494e+01 7.79815e+01 -9.10123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45075e+04 -1.51591e+04 -1.25505e+05 3.16926e+04 -9.38122e+04 Temperature Pressure (bar) Constr. rmsd 3.03155e+02 1.08314e+02 1.94267e-04 DD step 26925499 load imb.: force 21.1% Step Time Lambda 26925500 538510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14474e+03 1.22933e+04 3.95176e+01 5.85370e+01 -9.10108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44858e+04 -1.52767e+04 -1.25237e+05 3.10710e+04 -9.41661e+04 Temperature Pressure (bar) Constr. rmsd 2.97210e+02 -3.78318e+01 1.86174e-04 DD step 26925999 load imb.: force 20.8% Step Time Lambda 26926000 538520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20081e+03 1.21550e+04 2.85727e+01 5.38469e+01 -9.12174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47243e+04 -1.52324e+04 -1.25736e+05 3.09207e+04 -9.48151e+04 Temperature Pressure (bar) Constr. rmsd 2.95772e+02 -7.73271e+00 1.94431e-04 DD step 26926499 load imb.: force 20.8% Step Time Lambda 26926500 538530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28477e+03 1.24371e+04 3.15845e+01 5.54932e+01 -9.12825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53085e+04 -1.53057e+04 -1.26088e+05 3.17752e+04 -9.43126e+04 Temperature Pressure (bar) Constr. rmsd 3.03945e+02 2.16242e+01 1.99107e-04 DD step 26926999 load imb.: force 18.2% Step Time Lambda 26927000 538540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07610e+03 1.20663e+04 3.61779e+01 4.81281e+01 -9.12248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49393e+04 -1.51489e+04 -1.26086e+05 3.13019e+04 -9.47844e+04 Temperature Pressure (bar) Constr. rmsd 2.99418e+02 -6.99111e+01 1.89969e-04 DD step 26927499 load imb.: force 21.0% Step Time Lambda 26927500 538550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85635e+03 1.22698e+04 2.70588e+01 6.40439e+01 -9.07275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45397e+04 -1.51526e+04 -1.25202e+05 3.10302e+04 -9.41722e+04 Temperature Pressure (bar) Constr. rmsd 2.96819e+02 -3.22263e+00 1.98603e-04 DD step 26927999 load imb.: force 19.6% Step Time Lambda 26928000 538560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01917e+03 1.22318e+04 2.06248e+01 7.39959e+01 -9.11359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55873e+04 -1.51595e+04 -1.26537e+05 3.13295e+04 -9.52076e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 -2.57483e+01 1.91228e-04 DD step 26928499 load imb.: force 21.7% Step Time Lambda 26928500 538570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45665e+03 1.20561e+04 2.58458e+01 6.89198e+01 -9.19321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44272e+04 -1.52226e+04 -1.25974e+05 3.13558e+04 -9.46186e+04 Temperature Pressure (bar) Constr. rmsd 2.99934e+02 1.31918e+01 1.87748e-04 DD step 26928999 load imb.: force 24.1% Step Time Lambda 26929000 538580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99077e+03 1.23497e+04 3.71867e+01 6.44966e+01 -9.10706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50046e+04 -1.53099e+04 -1.25943e+05 3.14390e+04 -9.45039e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 -4.80346e+01 2.06236e-04 DD step 26929499 load imb.: force 20.9% Step Time Lambda 26929500 538590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23337e+03 1.20358e+04 3.07991e+01 5.21473e+01 -9.12595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44573e+04 -1.51688e+04 -1.25533e+05 3.16698e+04 -9.38637e+04 Temperature Pressure (bar) Constr. rmsd 3.02937e+02 -4.77655e+01 2.09108e-04 DD step 26929999 load imb.: force 18.6% Step Time Lambda 26930000 538600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04971e+03 1.21270e+04 2.56100e+01 6.42067e+01 -9.11874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40638e+04 -1.51269e+04 -1.25112e+05 3.15384e+04 -9.35732e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 -5.04398e+01 1.96829e-04 DD step 26930499 load imb.: force 18.7% Step Time Lambda 26930500 538610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99903e+03 1.20656e+04 2.64689e+01 5.85041e+01 -9.14793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40645e+04 -1.51298e+04 -1.25524e+05 3.11982e+04 -9.43259e+04 Temperature Pressure (bar) Constr. rmsd 2.98426e+02 1.31243e+01 2.03062e-04 DD step 26930999 load imb.: force 20.1% Step Time Lambda 26931000 538620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99018e+03 1.20786e+04 2.61539e+01 5.45249e+01 -9.12665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46838e+04 -1.51952e+04 -1.25996e+05 3.12091e+04 -9.47869e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 8.18571e+00 1.92663e-04 DD step 26931499 load imb.: force 22.7% Step Time Lambda 26931500 538630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89356e+03 1.23611e+04 3.83874e+01 6.04535e+01 -9.06462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51027e+04 -1.52548e+04 -1.25650e+05 3.13718e+04 -9.42783e+04 Temperature Pressure (bar) Constr. rmsd 3.00087e+02 2.92914e+01 2.07503e-04 DD step 26931999 load imb.: force 22.5% Step Time Lambda 26932000 538640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08385e+03 1.22379e+04 4.19179e+01 5.98401e+01 -9.04902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52640e+04 -1.52934e+04 -1.25624e+05 3.07624e+04 -9.48617e+04 Temperature Pressure (bar) Constr. rmsd 2.94258e+02 3.12089e+01 1.95438e-04 DD step 26932499 load imb.: force 18.4% Step Time Lambda 26932500 538650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07906e+03 1.22143e+04 2.71544e+01 8.10484e+01 -9.14272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43471e+04 -1.53453e+04 -1.25718e+05 3.13666e+04 -9.43514e+04 Temperature Pressure (bar) Constr. rmsd 3.00037e+02 -1.49283e+01 1.98319e-04 DD step 26932999 load imb.: force 21.7% Step Time Lambda 26933000 538660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18543e+03 1.20669e+04 2.03006e+01 4.50503e+01 -9.12640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39468e+04 -1.52128e+04 -1.25106e+05 3.13287e+04 -9.37773e+04 Temperature Pressure (bar) Constr. rmsd 2.99674e+02 -3.38431e+01 1.90179e-04 DD step 26933499 load imb.: force 18.5% Step Time Lambda 26933500 538670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01718e+03 1.24018e+04 2.91309e+01 5.41023e+01 -9.07790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50908e+04 -1.52961e+04 -1.25664e+05 3.13721e+04 -9.42915e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 3.82743e+01 1.98638e-04 DD step 26933999 load imb.: force 22.0% Step Time Lambda 26934000 538680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09314e+03 1.19866e+04 3.47834e+01 6.44194e+01 -9.11522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41994e+04 -1.51985e+04 -1.25371e+05 3.10928e+04 -9.42785e+04 Temperature Pressure (bar) Constr. rmsd 2.97417e+02 2.13205e+01 2.01852e-04 DD step 26934499 load imb.: force 19.2% Step Time Lambda 26934500 538690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02227e+03 1.21720e+04 3.33569e+01 4.42960e+01 -9.09019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51222e+04 -1.53210e+04 -1.26073e+05 3.16124e+04 -9.44608e+04 Temperature Pressure (bar) Constr. rmsd 3.02388e+02 5.25041e+01 1.92260e-04 DD step 26934999 load imb.: force 19.7% Step Time Lambda 26935000 538700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18988e+03 1.23628e+04 3.28544e+01 5.81345e+01 -9.12173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50193e+04 -1.52929e+04 -1.25886e+05 3.18434e+04 -9.40424e+04 Temperature Pressure (bar) Constr. rmsd 3.04598e+02 8.63451e+00 2.00725e-04 DD step 26935499 load imb.: force 20.1% Step Time Lambda 26935500 538710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04756e+03 1.21212e+04 2.69008e+01 6.15604e+01 -9.13638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48609e+04 -1.52973e+04 -1.26265e+05 3.13272e+04 -9.49376e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 5.60835e+01 1.87234e-04 DD step 26935999 load imb.: force 18.5% Step Time Lambda 26936000 538720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12889e+03 1.22195e+04 2.48884e+01 4.54399e+01 -9.07940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54976e+04 -1.53204e+04 -1.26193e+05 3.14756e+04 -9.47177e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 -1.50686e+01 1.93756e-04 DD step 26936499 load imb.: force 19.2% Step Time Lambda 26936500 538730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15547e+03 1.22858e+04 3.07249e+01 4.77920e+01 -9.13617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46369e+04 -1.52610e+04 -1.25740e+05 3.10147e+04 -9.47251e+04 Temperature Pressure (bar) Constr. rmsd 2.96671e+02 -6.46397e+00 1.82713e-04 DD step 26936999 load imb.: force 20.1% Step Time Lambda 26937000 538740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10734e+03 1.20245e+04 3.90022e+01 4.66951e+01 -9.12901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44496e+04 -1.50528e+04 -1.25575e+05 3.10244e+04 -9.45505e+04 Temperature Pressure (bar) Constr. rmsd 2.96764e+02 1.56667e+01 1.84977e-04 DD step 26937499 load imb.: force 29.3% Step Time Lambda 26937500 538750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88989e+03 1.19846e+04 2.65673e+01 4.36426e+01 -9.04283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47295e+04 -1.51691e+04 -1.25382e+05 3.12208e+04 -9.41614e+04 Temperature Pressure (bar) Constr. rmsd 2.98642e+02 9.28242e+01 1.95012e-04 DD step 26937999 load imb.: force 20.6% Step Time Lambda 26938000 538760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01410e+03 1.24419e+04 3.41953e+01 8.66493e+01 -9.07034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50382e+04 -1.52673e+04 -1.25432e+05 3.15148e+04 -9.39173e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 4.81006e+01 2.20012e-04 DD step 26938499 load imb.: force 22.1% Step Time Lambda 26938500 538770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01940e+03 1.22672e+04 3.29822e+01 5.76635e+01 -9.10283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44336e+04 -1.51999e+04 -1.25285e+05 3.14175e+04 -9.38671e+04 Temperature Pressure (bar) Constr. rmsd 3.00524e+02 5.06488e+00 1.96863e-04 DD step 26938999 load imb.: force 19.9% Step Time Lambda 26939000 538780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11866e+03 1.22865e+04 2.70640e+01 5.88199e+01 -9.13681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54955e+04 -1.54047e+04 -1.26777e+05 3.14115e+04 -9.53658e+04 Temperature Pressure (bar) Constr. rmsd 3.00466e+02 2.95999e+00 1.92496e-04 DD step 26939499 load imb.: force 21.2% Step Time Lambda 26939500 538790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21700e+03 1.23113e+04 3.14857e+01 8.35057e+01 -9.12935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45233e+04 -1.53461e+04 -1.25520e+05 3.16344e+04 -9.38852e+04 Temperature Pressure (bar) Constr. rmsd 3.02599e+02 -2.44180e+01 1.92779e-04 DD step 26939999 load imb.: force 19.8% Step Time Lambda 26940000 538800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02505e+03 1.21595e+04 2.53041e+01 4.25846e+01 -9.18514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41494e+04 -1.50827e+04 -1.25831e+05 3.17042e+04 -9.41268e+04 Temperature Pressure (bar) Constr. rmsd 3.03266e+02 3.53075e+01 1.87677e-04 DD step 26940499 load imb.: force 18.5% Step Time Lambda 26940500 538810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13194e+03 1.20607e+04 4.04538e+01 6.87674e+01 -9.14956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45951e+04 -1.51137e+04 -1.25903e+05 3.17686e+04 -9.41340e+04 Temperature Pressure (bar) Constr. rmsd 3.03882e+02 4.50100e+01 1.88340e-04 DD step 26940999 load imb.: force 20.6% Step Time Lambda 26941000 538820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07726e+03 1.22423e+04 2.62907e+01 8.29686e+01 -9.08808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48512e+04 -1.52936e+04 -1.25597e+05 3.12542e+04 -9.43425e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 4.79235e+01 2.00081e-04 DD step 26941499 load imb.: force 22.2% Step Time Lambda 26941500 538830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25035e+03 1.22661e+04 3.60211e+01 8.06759e+01 -9.14469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46161e+04 -1.51922e+04 -1.25622e+05 3.16031e+04 -9.40188e+04 Temperature Pressure (bar) Constr. rmsd 3.02299e+02 -7.23972e+01 1.96937e-04 DD step 26941999 load imb.: force 19.8% Step Time Lambda 26942000 538840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15317e+03 1.21299e+04 3.02932e+01 7.12776e+01 -9.19989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41490e+04 -1.50953e+04 -1.25859e+05 3.14685e+04 -9.43902e+04 Temperature Pressure (bar) Constr. rmsd 3.01011e+02 -3.00733e+01 1.98951e-04 DD step 26942499 load imb.: force 20.0% Step Time Lambda 26942500 538850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19886e+03 1.21173e+04 2.69956e+01 6.22257e+01 -9.11174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48139e+04 -1.53152e+04 -1.25841e+05 3.15616e+04 -9.42795e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 1.12265e+01 2.01439e-04 DD step 26942999 load imb.: force 25.0% Step Time Lambda 26943000 538860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08809e+03 1.23249e+04 3.90967e+01 5.93723e+01 -9.14940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47818e+04 -1.53140e+04 -1.26078e+05 3.12268e+04 -9.48516e+04 Temperature Pressure (bar) Constr. rmsd 2.98699e+02 -4.60295e+01 1.91214e-04 DD step 26943499 load imb.: force 20.9% Step Time Lambda 26943500 538870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22382e+03 1.21031e+04 2.70774e+01 7.19219e+01 -9.12621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47919e+04 -1.52229e+04 -1.25851e+05 3.12100e+04 -9.46409e+04 Temperature Pressure (bar) Constr. rmsd 2.98539e+02 2.43619e+01 1.94581e-04 DD step 26943999 load imb.: force 18.2% Step Time Lambda 26944000 538880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09671e+03 1.22080e+04 3.57021e+01 7.77137e+01 -9.13249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42374e+04 -1.53707e+04 -1.25515e+05 3.16178e+04 -9.38969e+04 Temperature Pressure (bar) Constr. rmsd 3.02440e+02 -4.88996e+01 1.98068e-04 DD step 26944499 load imb.: force 19.0% Step Time Lambda 26944500 538890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10828e+03 1.21492e+04 3.96662e+01 4.74979e+01 -9.12818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46875e+04 -1.52623e+04 -1.25887e+05 3.07800e+04 -9.51069e+04 Temperature Pressure (bar) Constr. rmsd 2.94426e+02 -2.31658e+01 1.89328e-04 DD step 26944999 load imb.: force 18.9% Step Time Lambda 26945000 538900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31165e+03 1.21670e+04 4.27795e+01 6.85579e+01 -9.14634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49113e+04 -1.54231e+04 -1.26208e+05 3.13511e+04 -9.48567e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 -7.29892e+01 1.99564e-04 DD step 26945499 load imb.: force 20.1% Step Time Lambda 26945500 538910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08760e+03 1.21365e+04 3.76696e+01 5.92036e+01 -9.16157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44565e+04 -1.53022e+04 -1.26053e+05 3.17201e+04 -9.43333e+04 Temperature Pressure (bar) Constr. rmsd 3.03418e+02 -3.49211e+01 1.93082e-04 DD step 26945999 load imb.: force 19.5% Step Time Lambda 26946000 538920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23958e+03 1.24588e+04 3.51573e+01 4.06873e+01 -9.13226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52657e+04 -1.55023e+04 -1.26316e+05 3.10301e+04 -9.52864e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 -1.88827e+01 2.01969e-04 DD step 26946499 load imb.: force 18.8% Step Time Lambda 26946500 538930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06469e+03 1.22659e+04 3.53441e+01 7.63080e+01 -9.17271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47254e+04 -1.53218e+04 -1.26332e+05 3.12819e+04 -9.50501e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 -6.56787e+01 1.95541e-04 DD step 26946999 load imb.: force 17.9% Step Time Lambda 26947000 538940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00025e+03 1.22226e+04 2.39850e+01 7.25714e+01 -9.17413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45773e+04 -1.53635e+04 -1.26363e+05 3.20602e+04 -9.43026e+04 Temperature Pressure (bar) Constr. rmsd 3.06671e+02 6.37939e+01 1.93159e-04 DD step 26947499 load imb.: force 21.8% Step Time Lambda 26947500 538950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96304e+03 1.23158e+04 4.28971e+01 3.86504e+01 -9.12209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48209e+04 -1.52539e+04 -1.25935e+05 3.15263e+04 -9.44091e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 9.90329e+00 2.03323e-04 DD step 26947999 load imb.: force 21.4% Step Time Lambda 26948000 538960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04611e+03 1.24399e+04 3.36366e+01 6.15461e+01 -9.06924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50985e+04 -1.52793e+04 -1.25489e+05 3.12393e+04 -9.42498e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 1.99290e-01 1.89035e-04 DD step 26948499 load imb.: force 19.7% Step Time Lambda 26948500 538970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03397e+03 1.22262e+04 2.91174e+01 5.91290e+01 -9.12663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44622e+04 -1.51331e+04 -1.25513e+05 3.13484e+04 -9.41648e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 9.03512e+01 2.03725e-04 DD step 26948999 load imb.: force 21.8% Step Time Lambda 26949000 538980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00915e+03 1.22441e+04 3.54511e+01 7.94896e+01 -9.11956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47571e+04 -1.51949e+04 -1.25779e+05 3.11403e+04 -9.46391e+04 Temperature Pressure (bar) Constr. rmsd 2.97872e+02 3.08312e+01 1.99238e-04 DD step 26949499 load imb.: force 22.8% Step Time Lambda 26949500 538990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02732e+03 1.24194e+04 3.19942e+01 5.97817e+01 -9.10851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45635e+04 -1.52765e+04 -1.25387e+05 3.10707e+04 -9.43159e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 -5.29668e+01 1.88199e-04 DD step 26949999 load imb.: force 20.1% Step Time Lambda 26950000 539000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06078e+03 1.22025e+04 4.83654e+01 5.05912e+01 -9.08316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42837e+04 -1.50887e+04 -1.24842e+05 3.13960e+04 -9.34459e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 7.44107e+00 1.91548e-04 DD step 26950499 load imb.: force 21.1% Step Time Lambda 26950500 539010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15054e+03 1.25330e+04 3.63406e+01 7.73859e+01 -9.12286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45354e+04 -1.52706e+04 -1.25237e+05 3.13570e+04 -9.38804e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 1.57938e+01 1.91239e-04 DD step 26950999 load imb.: force 22.5% Step Time Lambda 26951000 539020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24250e+03 1.23503e+04 3.13859e+01 7.73784e+01 -9.03554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48001e+04 -1.52693e+04 -1.24723e+05 3.15935e+04 -9.31298e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 2.18019e+01 2.00778e-04 DD step 26951499 load imb.: force 19.0% Step Time Lambda 26951500 539030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88884e+03 1.21021e+04 3.90455e+01 7.23700e+01 -9.07257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44225e+04 -1.51772e+04 -1.25223e+05 3.11792e+04 -9.40438e+04 Temperature Pressure (bar) Constr. rmsd 2.98244e+02 -7.10676e+01 2.00170e-04 DD step 26951999 load imb.: force 20.0% Step Time Lambda 26952000 539040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21838e+03 1.22583e+04 3.15437e+01 6.74558e+01 -9.12700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51107e+04 -1.54108e+04 -1.26216e+05 3.06361e+04 -9.55799e+04 Temperature Pressure (bar) Constr. rmsd 2.93049e+02 -1.35601e+02 1.83684e-04 DD step 26952499 load imb.: force 19.4% Step Time Lambda 26952500 539050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18532e+03 1.23979e+04 3.22721e+01 8.05137e+01 -9.12924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53320e+04 -1.52797e+04 -1.26208e+05 3.12313e+04 -9.49768e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 5.54081e+01 2.03407e-04 DD step 26952999 load imb.: force 21.5% Step Time Lambda 26953000 539060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20318e+03 1.22678e+04 2.98541e+01 5.49359e+01 -9.09723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47622e+04 -1.53303e+04 -1.25509e+05 3.21542e+04 -9.33548e+04 Temperature Pressure (bar) Constr. rmsd 3.07571e+02 -4.55325e+01 2.09551e-04 DD step 26953499 load imb.: force 20.3% Step Time Lambda 26953500 539070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00971e+03 1.22255e+04 4.77176e+01 6.40268e+01 -9.06155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51594e+04 -1.53026e+04 -1.25731e+05 3.18237e+04 -9.39069e+04 Temperature Pressure (bar) Constr. rmsd 3.04410e+02 1.23229e+02 2.04731e-04 DD step 26953999 load imb.: force 20.4% Step Time Lambda 26954000 539080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08474e+03 1.20066e+04 3.42999e+01 5.22332e+01 -9.06675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49494e+04 -1.52073e+04 -1.25646e+05 3.18250e+04 -9.38214e+04 Temperature Pressure (bar) Constr. rmsd 3.04422e+02 -2.06822e+01 1.99037e-04 DD step 26954499 load imb.: force 21.2% Step Time Lambda 26954500 539090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83131e+03 1.20222e+04 3.56883e+01 5.26091e+01 -9.14758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43250e+04 -1.50716e+04 -1.25931e+05 3.13536e+04 -9.45770e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 1.06238e+02 1.97665e-04 DD step 26954999 load imb.: force 17.1% Step Time Lambda 26955000 539100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99923e+03 1.21336e+04 2.34167e+01 5.48861e+01 -9.06204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47732e+04 -1.52266e+04 -1.25409e+05 3.13595e+04 -9.40495e+04 Temperature Pressure (bar) Constr. rmsd 2.99969e+02 -1.95679e+01 1.92404e-04 DD step 26955499 load imb.: force 18.6% Step Time Lambda 26955500 539110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13950e+03 1.21724e+04 3.41866e+01 7.73038e+01 -9.13516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46791e+04 -1.51973e+04 -1.25805e+05 3.15500e+04 -9.42547e+04 Temperature Pressure (bar) Constr. rmsd 3.01791e+02 6.78602e+01 1.90593e-04 DD step 26955999 load imb.: force 23.7% Step Time Lambda 26956000 539120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06834e+03 1.23174e+04 3.00425e+01 7.16311e+01 -9.12650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47355e+04 -1.51713e+04 -1.25684e+05 3.16380e+04 -9.40463e+04 Temperature Pressure (bar) Constr. rmsd 3.02633e+02 -4.00067e+01 1.94825e-04 DD step 26956499 load imb.: force 19.7% Step Time Lambda 26956500 539130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22060e+03 1.23539e+04 2.24494e+01 5.29827e+01 -9.04898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59088e+04 -1.54910e+04 -1.26240e+05 3.13967e+04 -9.48430e+04 Temperature Pressure (bar) Constr. rmsd 3.00324e+02 5.16951e+01 1.88496e-04 DD step 26956999 load imb.: force 21.8% Step Time Lambda 26957000 539140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86161e+03 1.23398e+04 2.38920e+01 4.41839e+01 -9.09544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50442e+04 -1.52430e+04 -1.25972e+05 3.12634e+04 -9.47088e+04 Temperature Pressure (bar) Constr. rmsd 2.99050e+02 9.72971e+00 1.90246e-04 DD step 26957499 load imb.: force 19.6% Step Time Lambda 26957500 539150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12672e+03 1.21751e+04 2.19311e+01 5.24807e+01 -9.10758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46065e+04 -1.52681e+04 -1.25574e+05 3.15714e+04 -9.40027e+04 Temperature Pressure (bar) Constr. rmsd 3.01996e+02 7.42544e+01 1.96513e-04 DD step 26957999 load imb.: force 24.0% Step Time Lambda 26958000 539160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94272e+03 1.22000e+04 2.94192e+01 6.15937e+01 -9.13469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49446e+04 -1.51784e+04 -1.26236e+05 3.11565e+04 -9.50797e+04 Temperature Pressure (bar) Constr. rmsd 2.98027e+02 4.57513e+01 1.88926e-04 DD step 26958499 load imb.: force 22.6% Step Time Lambda 26958500 539170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21243e+03 1.22389e+04 3.91289e+01 4.93547e+01 -9.07113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46953e+04 -1.53326e+04 -1.25199e+05 3.11826e+04 -9.40167e+04 Temperature Pressure (bar) Constr. rmsd 2.98277e+02 1.00791e+02 2.08158e-04 DD step 26958999 load imb.: force 17.7% Step Time Lambda 26959000 539180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05195e+03 1.22869e+04 3.40862e+01 6.55191e+01 -9.08061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52798e+04 -1.53780e+04 -1.26025e+05 3.13817e+04 -9.46437e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 1.48672e+01 1.97637e-04 DD step 26959499 load imb.: force 24.3% Step Time Lambda 26959500 539190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05826e+03 1.21986e+04 4.02737e+01 5.29805e+01 -9.15693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41899e+04 -1.52598e+04 -1.25669e+05 3.13827e+04 -9.42862e+04 Temperature Pressure (bar) Constr. rmsd 3.00191e+02 -4.46486e+01 1.96966e-04 DD step 26959999 load imb.: force 23.4% Step Time Lambda 26960000 539200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20684e+03 1.24759e+04 2.12640e+01 7.53295e+01 -9.10189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49597e+04 -1.54264e+04 -1.25626e+05 3.15023e+04 -9.41234e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 -4.67277e+00 1.92695e-04 DD step 26960499 load imb.: force 24.0% Step Time Lambda 26960500 539210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98105e+03 1.22047e+04 3.30191e+01 5.55538e+01 -9.03422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48127e+04 -1.51996e+04 -1.25080e+05 3.12262e+04 -9.38540e+04 Temperature Pressure (bar) Constr. rmsd 2.98694e+02 -3.71323e+01 1.92165e-04 DD step 26960999 load imb.: force 20.7% Step Time Lambda 26961000 539220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15420e+03 1.24517e+04 3.73826e+01 8.20879e+01 -9.07926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51296e+04 -1.52383e+04 -1.25435e+05 3.08454e+04 -9.45897e+04 Temperature Pressure (bar) Constr. rmsd 2.95052e+02 3.99518e+01 1.93787e-04 DD step 26961499 load imb.: force 21.6% Step Time Lambda 26961500 539230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20550e+03 1.22890e+04 4.44356e+01 7.53410e+01 -9.12074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48196e+04 -1.53040e+04 -1.25717e+05 3.21031e+04 -9.36137e+04 Temperature Pressure (bar) Constr. rmsd 3.07082e+02 -6.68979e+01 1.96551e-04 DD step 26961999 load imb.: force 28.0% Step Time Lambda 26962000 539240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22052e+03 1.22752e+04 3.55031e+01 5.79002e+01 -9.06822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47905e+04 -1.52229e+04 -1.25106e+05 3.11047e+04 -9.40018e+04 Temperature Pressure (bar) Constr. rmsd 2.97531e+02 5.31651e+01 1.93985e-04 DD step 26962499 load imb.: force 22.9% Step Time Lambda 26962500 539250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04693e+03 1.21874e+04 1.92376e+01 7.48695e+01 -9.10594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46122e+04 -1.52444e+04 -1.25588e+05 3.11917e+04 -9.43959e+04 Temperature Pressure (bar) Constr. rmsd 2.98364e+02 -3.14521e+01 1.88854e-04 DD step 26962999 load imb.: force 22.9% Step Time Lambda 26963000 539260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08747e+03 1.23936e+04 2.22416e+01 5.39091e+01 -9.06143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48475e+04 -1.52795e+04 -1.25184e+05 3.14565e+04 -9.37275e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 -1.16669e+01 2.00287e-04 DD step 26963499 load imb.: force 20.2% Step Time Lambda 26963500 539270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03541e+03 1.24818e+04 3.42900e+01 7.17265e+01 -9.10446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48003e+04 -1.52127e+04 -1.25434e+05 3.13859e+04 -9.40484e+04 Temperature Pressure (bar) Constr. rmsd 3.00222e+02 -3.40788e+01 1.91665e-04 DD step 26963999 load imb.: force 23.0% Step Time Lambda 26964000 539280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91571e+03 1.23938e+04 4.61109e+01 3.62714e+01 -9.06617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51677e+04 -1.53631e+04 -1.25801e+05 3.19105e+04 -9.38902e+04 Temperature Pressure (bar) Constr. rmsd 3.05240e+02 -1.06500e+02 2.01407e-04 DD step 26964499 load imb.: force 22.1% Step Time Lambda 26964500 539290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16780e+03 1.22767e+04 3.52163e+01 1.05914e+02 -9.09069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52860e+04 -1.53490e+04 -1.25956e+05 3.12865e+04 -9.46697e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 1.56657e+01 1.99593e-04 DD step 26964999 load imb.: force 22.1% Step Time Lambda 26965000 539300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16419e+03 1.23089e+04 1.86002e+01 6.59280e+01 -9.06770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51031e+04 -1.53458e+04 -1.25568e+05 3.17562e+04 -9.38121e+04 Temperature Pressure (bar) Constr. rmsd 3.03763e+02 1.31822e+01 2.00034e-04 DD step 26965499 load imb.: force 20.7% Step Time Lambda 26965500 539310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21266e+03 1.22189e+04 3.37513e+01 7.60397e+01 -9.08669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45183e+04 -1.52262e+04 -1.25070e+05 3.13605e+04 -9.37095e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 3.14807e+00 1.92589e-04 DD step 26965999 load imb.: force 22.8% Step Time Lambda 26966000 539320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95181e+03 1.21699e+04 2.20208e+01 7.46319e+01 -9.07386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46764e+04 -1.50862e+04 -1.25283e+05 3.18083e+04 -9.34746e+04 Temperature Pressure (bar) Constr. rmsd 3.04262e+02 3.54089e+01 1.87333e-04 DD step 26966499 load imb.: force 18.2% Step Time Lambda 26966500 539330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84481e+03 1.22235e+04 3.15736e+01 5.58030e+01 -9.12026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45613e+04 -1.51004e+04 -1.25709e+05 3.09283e+04 -9.47804e+04 Temperature Pressure (bar) Constr. rmsd 2.95844e+02 -1.07787e+02 1.94571e-04 DD step 26966999 load imb.: force 25.3% Step Time Lambda 26967000 539340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99652e+03 1.24267e+04 2.92139e+01 6.00797e+01 -9.08746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44963e+04 -1.52618e+04 -1.25120e+05 3.15433e+04 -9.35768e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 -3.42447e+01 1.96278e-04 DD step 26967499 load imb.: force 21.3% Step Time Lambda 26967500 539350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97038e+03 1.24488e+04 3.06768e+01 6.15678e+01 -9.12097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50568e+04 -1.52183e+04 -1.25973e+05 3.15144e+04 -9.44589e+04 Temperature Pressure (bar) Constr. rmsd 3.01451e+02 9.22783e+01 1.91794e-04 DD step 26967999 load imb.: force 21.2% Step Time Lambda 26968000 539360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28567e+03 1.22155e+04 2.49258e+01 6.71814e+01 -9.14713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.52319e+04 -1.25471e+05 3.16546e+04 -9.38169e+04 Temperature Pressure (bar) Constr. rmsd 3.02792e+02 4.05012e+01 2.02026e-04 DD step 26968499 load imb.: force 21.3% Step Time Lambda 26968500 539370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21606e+03 1.22712e+04 3.46226e+01 4.51667e+01 -9.07432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47734e+04 -1.52747e+04 -1.25224e+05 3.14037e+04 -9.38205e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 3.60706e+01 1.91749e-04 DD step 26968999 load imb.: force 22.6% Step Time Lambda 26969000 539380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20291e+03 1.21947e+04 3.93306e+01 6.59815e+01 -9.12778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50489e+04 -1.52957e+04 -1.26119e+05 3.10424e+04 -9.50770e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 1.16100e+00 1.91408e-04 DD step 26969499 load imb.: force 20.4% Step Time Lambda 26969500 539390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12346e+03 1.22704e+04 4.66222e+01 7.35531e+01 -9.15794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47391e+04 -1.52822e+04 -1.26087e+05 3.10108e+04 -9.50760e+04 Temperature Pressure (bar) Constr. rmsd 2.96633e+02 -6.26246e+01 1.88946e-04 DD step 26969999 load imb.: force 17.9% Step Time Lambda 26970000 539400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17881e+03 1.23722e+04 3.69280e+01 4.23350e+01 -9.15104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51698e+04 -1.54310e+04 -1.26481e+05 3.10821e+04 -9.53989e+04 Temperature Pressure (bar) Constr. rmsd 2.97315e+02 -4.85555e+01 1.87605e-04 DD step 26970499 load imb.: force 24.0% Step Time Lambda 26970500 539410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01950e+03 1.22608e+04 2.70380e+01 7.12586e+01 -9.15521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42804e+04 -1.52668e+04 -1.25721e+05 3.13605e+04 -9.43601e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 -1.21858e+02 1.88544e-04 DD step 26970999 load imb.: force 19.0% Step Time Lambda 26971000 539420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25114e+03 1.22703e+04 1.83447e+01 5.26660e+01 -9.12146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46632e+04 -1.53347e+04 -1.25620e+05 3.12502e+04 -9.43699e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 1.93259e+01 1.98870e-04 DD step 26971499 load imb.: force 20.4% Step Time Lambda 26971500 539430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04871e+03 1.23339e+04 2.75612e+01 5.80427e+01 -9.09790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46915e+04 -1.53733e+04 -1.25576e+05 3.10316e+04 -9.45440e+04 Temperature Pressure (bar) Constr. rmsd 2.96833e+02 -5.47750e+01 1.88473e-04 DD step 26971999 load imb.: force 21.6% Step Time Lambda 26972000 539440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27209e+03 1.22611e+04 2.47485e+01 5.76997e+01 -9.15310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46595e+04 -1.52453e+04 -1.25820e+05 3.13005e+04 -9.45196e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 1.02590e+02 1.95668e-04 DD step 26972499 load imb.: force 20.8% Step Time Lambda 26972500 539450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05547e+03 1.21813e+04 2.52756e+01 3.67400e+01 -9.07634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46866e+04 -1.52924e+04 -1.25444e+05 3.14893e+04 -9.39544e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 -5.55368e+01 1.87620e-04 DD step 26972999 load imb.: force 21.4% Step Time Lambda 26973000 539460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20781e+03 1.22422e+04 2.67305e+01 5.62870e+01 -9.12212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45204e+04 -1.53080e+04 -1.25516e+05 3.17950e+04 -9.37215e+04 Temperature Pressure (bar) Constr. rmsd 3.04135e+02 5.39765e+00 2.06960e-04 DD step 26973499 load imb.: force 20.7% Step Time Lambda 26973500 539470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11337e+03 1.22051e+04 3.69193e+01 5.25073e+01 -9.03223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56339e+04 -1.54406e+04 -1.25989e+05 3.14730e+04 -9.45159e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 7.58720e-01 1.97636e-04 DD step 26973999 load imb.: force 21.2% Step Time Lambda 26974000 539480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10051e+03 1.22749e+04 4.15652e+01 5.88025e+01 -9.09328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52029e+04 -1.54197e+04 -1.26080e+05 3.10297e+04 -9.50499e+04 Temperature Pressure (bar) Constr. rmsd 2.96814e+02 6.43165e+01 1.88568e-04 DD step 26974499 load imb.: force 18.8% Step Time Lambda 26974500 539490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92187e+03 1.21129e+04 2.26018e+01 6.15480e+01 -9.08481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43880e+04 -1.50504e+04 -1.25168e+05 3.09379e+04 -9.42296e+04 Temperature Pressure (bar) Constr. rmsd 2.95936e+02 6.28475e+01 1.91706e-04 DD step 26974999 load imb.: force 19.2% Step Time Lambda 26975000 539500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06007e+03 1.21919e+04 1.34604e+01 4.04800e+01 -9.09519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53291e+04 -1.53618e+04 -1.26337e+05 3.14133e+04 -9.49237e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 8.06278e+01 2.02426e-04 DD step 26975499 load imb.: force 20.5% Step Time Lambda 26975500 539510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24685e+03 1.21520e+04 4.30956e+01 7.16230e+01 -9.07043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55292e+04 -1.54430e+04 -1.26163e+05 3.14996e+04 -9.46632e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 -1.00962e+01 1.94885e-04 DD step 26975999 load imb.: force 20.7% Step Time Lambda 26976000 539520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07649e+03 1.21918e+04 2.90399e+01 6.08205e+01 -9.08748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46710e+04 -1.52043e+04 -1.25392e+05 3.17444e+04 -9.36476e+04 Temperature Pressure (bar) Constr. rmsd 3.03650e+02 5.71035e+01 2.04244e-04 DD step 26976499 load imb.: force 19.0% Step Time Lambda 26976500 539530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20482e+03 1.22828e+04 2.31237e+01 7.15157e+01 -9.06031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48986e+04 -1.53564e+04 -1.25276e+05 3.18011e+04 -9.34748e+04 Temperature Pressure (bar) Constr. rmsd 3.04193e+02 1.03012e+02 2.01289e-04 DD step 26976999 load imb.: force 19.8% Step Time Lambda 26977000 539540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25676e+03 1.24695e+04 3.28629e+01 5.46533e+01 -9.09574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54568e+04 -1.53705e+04 -1.25971e+05 3.18049e+04 -9.41660e+04 Temperature Pressure (bar) Constr. rmsd 3.04229e+02 5.11549e+00 2.01202e-04 DD step 26977499 load imb.: force 25.3% Step Time Lambda 26977500 539550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97537e+03 1.24364e+04 2.56603e+01 5.82855e+01 -9.15741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49410e+04 -1.52645e+04 -1.26284e+05 3.17590e+04 -9.45250e+04 Temperature Pressure (bar) Constr. rmsd 3.03790e+02 -1.11043e+01 2.06273e-04 DD step 26977999 load imb.: force 22.3% Step Time Lambda 26978000 539560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10191e+03 1.20428e+04 2.14699e+01 5.05245e+01 -9.17822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37847e+04 -1.50712e+04 -1.25421e+05 3.12284e+04 -9.41929e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 3.97427e+01 1.98131e-04 DD step 26978499 load imb.: force 23.1% Step Time Lambda 26978500 539570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25161e+03 1.19441e+04 3.29769e+01 6.86583e+01 -9.06832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43930e+04 -1.52193e+04 -1.24998e+05 3.19952e+04 -9.30029e+04 Temperature Pressure (bar) Constr. rmsd 3.06050e+02 5.79735e+01 2.01039e-04 DD step 26978999 load imb.: force 20.2% Step Time Lambda 26979000 539580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19384e+03 1.22687e+04 2.41719e+01 5.78954e+01 -9.12941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43400e+04 -1.53024e+04 -1.25392e+05 3.15043e+04 -9.38876e+04 Temperature Pressure (bar) Constr. rmsd 3.01354e+02 -1.86750e+01 2.00674e-04 DD step 26979499 load imb.: force 19.9% Step Time Lambda 26979500 539590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18343e+03 1.20967e+04 4.78464e+01 8.41798e+01 -9.07526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49491e+04 -1.52460e+04 -1.25536e+05 3.12322e+04 -9.43033e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 2.91577e+01 2.00564e-04 DD step 26979999 load imb.: force 22.1% Step Time Lambda 26980000 539600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13315e+03 1.23296e+04 3.19956e+01 5.48581e+01 -9.10382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55029e+04 -1.53164e+04 -1.26308e+05 3.17718e+04 -9.45360e+04 Temperature Pressure (bar) Constr. rmsd 3.03913e+02 4.36995e+00 2.11716e-04 DD step 26980499 load imb.: force 18.9% Step Time Lambda 26980500 539610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06960e+03 1.22773e+04 2.10969e+01 5.80086e+01 -9.09031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43714e+04 -1.53002e+04 -1.25149e+05 3.12190e+04 -9.39297e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 -1.84701e+01 1.96338e-04 DD step 26980999 load imb.: force 19.6% Step Time Lambda 26981000 539620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01130e+03 1.19350e+04 1.55228e+01 7.57970e+01 -9.13600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43800e+04 -1.50523e+04 -1.25755e+05 3.15997e+04 -9.41550e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 8.89112e+01 1.94614e-04 DD step 26981499 load imb.: force 20.1% Step Time Lambda 26981500 539630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20521e+03 1.22753e+04 2.60599e+01 7.83330e+01 -9.10344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47876e+04 -1.52844e+04 -1.25521e+05 3.15361e+04 -9.39854e+04 Temperature Pressure (bar) Constr. rmsd 3.01658e+02 5.63261e+01 1.90326e-04 DD step 26981999 load imb.: force 17.6% Step Time Lambda 26982000 539640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31665e+03 1.21869e+04 2.93502e+01 4.35463e+01 -9.09655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45528e+04 -1.53163e+04 -1.25258e+05 3.14536e+04 -9.38045e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 2.64269e+01 1.83333e-04 DD step 26982499 load imb.: force 20.0% Step Time Lambda 26982500 539650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96071e+03 1.21620e+04 3.22313e+01 4.32606e+01 -9.09749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44829e+04 -1.51940e+04 -1.25454e+05 3.13009e+04 -9.41527e+04 Temperature Pressure (bar) Constr. rmsd 2.99408e+02 -2.55484e+01 1.98584e-04 DD step 26982999 load imb.: force 21.3% Step Time Lambda 26983000 539660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04028e+03 1.22812e+04 4.78681e+01 7.14146e+01 -9.11554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51831e+04 -1.54035e+04 -1.26301e+05 3.12042e+04 -9.50971e+04 Temperature Pressure (bar) Constr. rmsd 2.98484e+02 -4.72779e+01 1.90767e-04 DD step 26983499 load imb.: force 17.8% Step Time Lambda 26983500 539670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88356e+03 1.24921e+04 4.42710e+01 8.49620e+01 -9.09354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53597e+04 -1.53923e+04 -1.26183e+05 3.15559e+04 -9.46266e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 3.20528e+01 2.10327e-04 DD step 26983999 load imb.: force 21.1% Step Time Lambda 26984000 539680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14440e+03 1.23217e+04 1.83107e+01 5.28729e+01 -9.14766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50146e+04 -1.52048e+04 -1.26159e+05 3.14722e+04 -9.46867e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 -2.24998e+01 1.92131e-04 DD step 26984499 load imb.: force 22.8% Step Time Lambda 26984500 539690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08725e+03 1.21998e+04 2.74681e+01 4.91815e+01 -9.10117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51361e+04 -1.53369e+04 -1.26121e+05 3.12966e+04 -9.48244e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 -4.59217e+00 1.94624e-04 DD step 26984999 load imb.: force 28.2% Step Time Lambda 26985000 539700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89905e+03 1.20853e+04 1.55657e+01 4.41264e+01 -9.17182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42257e+04 -1.51458e+04 -1.26046e+05 3.15340e+04 -9.45117e+04 Temperature Pressure (bar) Constr. rmsd 3.01638e+02 -8.22457e+01 1.95244e-04 DD step 26985499 load imb.: force 21.1% Step Time Lambda 26985500 539710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03585e+03 1.23530e+04 3.25056e+01 5.73522e+01 -9.15751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51202e+04 -1.53238e+04 -1.26540e+05 3.11966e+04 -9.53438e+04 Temperature Pressure (bar) Constr. rmsd 2.98411e+02 -1.35352e+01 1.96941e-04 DD step 26985999 load imb.: force 20.6% Step Time Lambda 26986000 539720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07418e+03 1.22042e+04 3.50880e+01 8.79317e+01 -9.11587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39472e+04 -1.51955e+04 -1.24900e+05 3.16505e+04 -9.32496e+04 Temperature Pressure (bar) Constr. rmsd 3.02752e+02 -5.68797e+01 1.93455e-04 DD step 26986499 load imb.: force 20.4% Step Time Lambda 26986500 539730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94629e+03 1.22995e+04 3.33510e+01 8.29281e+01 -9.09100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47590e+04 -1.52730e+04 -1.25580e+05 3.09572e+04 -9.46227e+04 Temperature Pressure (bar) Constr. rmsd 2.96121e+02 7.29200e+01 1.94287e-04 DD step 26986999 load imb.: force 19.9% Step Time Lambda 26987000 539740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99036e+03 1.23951e+04 4.84427e+01 5.95926e+01 -9.11899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46457e+04 -1.53040e+04 -1.25646e+05 3.15349e+04 -9.41112e+04 Temperature Pressure (bar) Constr. rmsd 3.01647e+02 2.45801e+01 1.98890e-04 DD step 26987499 load imb.: force 21.4% Step Time Lambda 26987500 539750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22231e+03 1.19810e+04 4.76398e+01 5.74006e+01 -9.14988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49923e+04 -1.50641e+04 -1.26247e+05 3.13879e+04 -9.48590e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 1.72571e+01 1.99656e-04 DD step 26987999 load imb.: force 17.8% Step Time Lambda 26988000 539760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19563e+03 1.23204e+04 1.28736e+01 5.08342e+01 -9.13717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44116e+04 -1.53502e+04 -1.25554e+05 3.12975e+04 -9.42564e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 1.73727e+01 1.93860e-04 DD step 26988499 load imb.: force 23.2% Step Time Lambda 26988500 539770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01876e+03 1.23320e+04 1.97212e+01 5.12665e+01 -9.12193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46906e+04 -1.52685e+04 -1.25757e+05 3.15467e+04 -9.42100e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 -5.89262e+01 2.03028e-04 DD step 26988999 load imb.: force 20.2% Step Time Lambda 26989000 539780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20162e+03 1.22121e+04 3.10456e+01 5.67574e+01 -9.11924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50537e+04 -1.53793e+04 -1.26124e+05 3.15047e+04 -9.46191e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 -3.69214e+01 1.98238e-04 DD step 26989499 load imb.: force 22.3% Step Time Lambda 26989500 539790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22573e+03 1.22763e+04 4.12341e+01 7.11791e+01 -9.15554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47444e+04 -1.53050e+04 -1.25990e+05 3.11660e+04 -9.48244e+04 Temperature Pressure (bar) Constr. rmsd 2.98118e+02 -2.74995e+01 1.90919e-04 DD step 26989999 load imb.: force 19.0% Step Time Lambda 26990000 539800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18381e+03 1.22123e+04 2.87685e+01 5.35430e+01 -9.09608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46939e+04 -1.52434e+04 -1.25420e+05 3.10073e+04 -9.44125e+04 Temperature Pressure (bar) Constr. rmsd 2.96600e+02 1.14812e+02 1.94543e-04 DD step 26990499 load imb.: force 22.0% Step Time Lambda 26990500 539810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94092e+03 1.23650e+04 4.77029e+01 6.27669e+01 -9.09820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49055e+04 -1.53731e+04 -1.25844e+05 3.12317e+04 -9.46125e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 5.92773e+01 2.06745e-04 DD step 26990999 load imb.: force 21.7% Step Time Lambda 26991000 539820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09675e+03 1.21986e+04 2.95825e+01 6.75131e+01 -9.14009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47937e+04 -1.52808e+04 -1.26083e+05 3.10622e+04 -9.50209e+04 Temperature Pressure (bar) Constr. rmsd 2.97125e+02 -5.61930e+01 1.86937e-04 DD step 26991499 load imb.: force 22.6% Step Time Lambda 26991500 539830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18239e+03 1.23992e+04 2.81291e+01 4.89966e+01 -9.15821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51296e+04 -1.53719e+04 -1.26425e+05 3.10597e+04 -9.53653e+04 Temperature Pressure (bar) Constr. rmsd 2.97101e+02 -4.83242e+01 1.82349e-04 DD step 26991999 load imb.: force 20.8% Step Time Lambda 26992000 539840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10033e+03 1.22410e+04 3.18593e+01 6.15262e+01 -9.15012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45930e+04 -1.53458e+04 -1.26005e+05 3.15561e+04 -9.44491e+04 Temperature Pressure (bar) Constr. rmsd 3.01849e+02 -9.40515e+00 1.84523e-04 DD step 26992499 load imb.: force 20.9% Step Time Lambda 26992500 539850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04599e+03 1.22400e+04 4.08088e+01 6.93046e+01 -9.13065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48271e+04 -1.52939e+04 -1.26031e+05 3.15187e+04 -9.45127e+04 Temperature Pressure (bar) Constr. rmsd 3.01492e+02 -2.05975e+01 1.99751e-04 DD step 26992999 load imb.: force 26.3% Step Time Lambda 26993000 539860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14752e+03 1.21098e+04 4.90861e+01 7.07825e+01 -9.12041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42548e+04 -1.51648e+04 -1.25246e+05 3.08820e+04 -9.43645e+04 Temperature Pressure (bar) Constr. rmsd 2.95402e+02 -1.58526e+01 2.07360e-04 DD step 26993499 load imb.: force 18.5% Step Time Lambda 26993500 539870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00871e+03 1.21841e+04 4.71637e+01 7.01064e+01 -9.14951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40441e+04 -1.52194e+04 -1.25449e+05 3.12918e+04 -9.41567e+04 Temperature Pressure (bar) Constr. rmsd 2.99322e+02 -8.33713e+01 1.99715e-04 DD step 26993999 load imb.: force 21.5% Step Time Lambda 26994000 539880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11594e+03 1.22250e+04 4.42617e+01 7.21643e+01 -9.16944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47729e+04 -1.53722e+04 -1.26382e+05 3.12735e+04 -9.51087e+04 Temperature Pressure (bar) Constr. rmsd 2.99146e+02 -1.05603e+02 2.03485e-04 DD step 26994499 load imb.: force 19.6% Step Time Lambda 26994500 539890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09984e+03 1.23402e+04 3.60166e+01 5.23627e+01 -9.10625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49761e+04 -1.53456e+04 -1.25856e+05 3.14973e+04 -9.43585e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 -9.85461e+01 1.91913e-04 DD step 26994999 load imb.: force 20.7% Step Time Lambda 26995000 539900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05987e+03 1.21044e+04 2.60777e+01 6.01167e+01 -9.10748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42617e+04 -1.52643e+04 -1.25350e+05 3.15502e+04 -9.38002e+04 Temperature Pressure (bar) Constr. rmsd 3.01793e+02 -1.26095e+01 1.98225e-04 DD step 26995499 load imb.: force 18.8% Step Time Lambda 26995500 539910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20058e+03 1.23874e+04 4.36483e+01 5.68073e+01 -9.12976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49788e+04 -1.53337e+04 -1.25922e+05 3.12606e+04 -9.46610e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 1.68567e+01 2.01182e-04 DD step 26995999 load imb.: force 19.3% Step Time Lambda 26996000 539920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11556e+03 1.23957e+04 2.42160e+01 5.52917e+01 -9.11460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58369e+04 -1.54366e+04 -1.26829e+05 3.15070e+04 -9.53218e+04 Temperature Pressure (bar) Constr. rmsd 3.01380e+02 2.96865e+01 1.88193e-04 DD step 26996499 load imb.: force 20.5% Step Time Lambda 26996500 539930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10097e+03 1.21394e+04 3.17954e+01 6.30689e+01 -9.03804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49103e+04 -1.52111e+04 -1.25167e+05 3.18493e+04 -9.33173e+04 Temperature Pressure (bar) Constr. rmsd 3.04654e+02 3.63569e+01 1.89740e-04 DD step 26996999 load imb.: force 19.5% Step Time Lambda 26997000 539940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32447e+03 1.20698e+04 2.22437e+01 4.11709e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45934e+04 -1.53050e+04 -1.25717e+05 3.18925e+04 -9.38247e+04 Temperature Pressure (bar) Constr. rmsd 3.05067e+02 -2.72159e+01 1.96535e-04 DD step 26997499 load imb.: force 18.5% Step Time Lambda 26997500 539950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98372e+03 1.22699e+04 2.65724e+01 7.69246e+01 -9.16224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52468e+04 -1.51672e+04 -1.26679e+05 3.13632e+04 -9.53162e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 7.76531e+01 1.85085e-04 DD step 26997999 load imb.: force 21.7% Step Time Lambda 26998000 539960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17007e+03 1.20120e+04 3.24364e+01 8.11687e+01 -9.12997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47051e+04 -1.51434e+04 -1.25853e+05 3.17132e+04 -9.41394e+04 Temperature Pressure (bar) Constr. rmsd 3.03352e+02 -2.27576e+01 1.86356e-04 DD step 26998499 load imb.: force 20.5% Step Time Lambda 26998500 539970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05343e+03 1.24780e+04 2.53426e+01 5.64402e+01 -9.09661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47155e+04 -1.52550e+04 -1.25323e+05 3.14547e+04 -9.38687e+04 Temperature Pressure (bar) Constr. rmsd 3.00880e+02 -3.82231e+01 2.05798e-04 DD step 26998999 load imb.: force 19.3% Step Time Lambda 26999000 539980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98101e+03 1.22404e+04 3.11577e+01 7.28643e+01 -9.09967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45977e+04 -1.52711e+04 -1.25540e+05 3.15713e+04 -9.39687e+04 Temperature Pressure (bar) Constr. rmsd 3.01995e+02 -2.52839e+01 1.98747e-04 DD step 26999499 load imb.: force 18.4% Step Time Lambda 26999500 539990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05587e+03 1.23365e+04 3.52715e+01 4.85309e+01 -9.08818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53688e+04 -1.53169e+04 -1.26091e+05 3.13685e+04 -9.47229e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 4.53224e+01 1.85193e-04 DD step 26999999 load imb.: force 17.9% Step Time Lambda 27000000 540000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18770e+03 1.21390e+04 2.70979e+01 8.73636e+01 -9.09687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40932e+04 -1.52103e+04 -1.24831e+05 3.14836e+04 -9.33475e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 6.70379e+01 1.92786e-04 DD step 27000499 load imb.: force 21.0% Step Time Lambda 27000500 540010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99943e+03 1.22310e+04 3.69195e+01 7.06275e+01 -9.10088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46157e+04 -1.52771e+04 -1.25564e+05 3.16734e+04 -9.38902e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 -3.58441e+01 1.91688e-04 DD step 27000999 load imb.: force 22.3% Step Time Lambda 27001000 540020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06291e+03 1.22859e+04 2.76127e+01 5.29641e+01 -9.14004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47597e+04 -1.52081e+04 -1.25939e+05 3.07779e+04 -9.51608e+04 Temperature Pressure (bar) Constr. rmsd 2.94406e+02 -5.74865e+01 1.92983e-04 DD step 27001499 load imb.: force 17.5% Step Time Lambda 27001500 540030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23333e+03 1.24412e+04 3.05507e+01 6.18082e+01 -9.08086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50525e+04 -1.52847e+04 -1.25379e+05 3.12022e+04 -9.41766e+04 Temperature Pressure (bar) Constr. rmsd 2.98464e+02 -3.37438e+01 1.99165e-04 DD step 27001999 load imb.: force 20.0% Step Time Lambda 27002000 540040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97049e+03 1.24581e+04 5.15681e+01 3.89255e+01 -9.17818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51867e+04 -1.53146e+04 -1.26764e+05 3.15218e+04 -9.52422e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 2.11245e+01 2.01765e-04 DD step 27002499 load imb.: force 22.8% Step Time Lambda 27002500 540050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21632e+03 1.21168e+04 3.81973e+01 5.91448e+01 -9.04997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49957e+04 -1.52073e+04 -1.25272e+05 3.11797e+04 -9.40924e+04 Temperature Pressure (bar) Constr. rmsd 2.98249e+02 5.02873e+01 1.99789e-04 DD step 27002999 load imb.: force 22.4% Step Time Lambda 27003000 540060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05110e+03 1.22999e+04 2.70462e+01 6.34252e+01 -9.09552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45527e+04 -1.52163e+04 -1.25283e+05 3.09349e+04 -9.43479e+04 Temperature Pressure (bar) Constr. rmsd 2.95907e+02 -3.08587e+01 1.93458e-04 DD step 27003499 load imb.: force 20.9% Step Time Lambda 27003500 540070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09711e+03 1.22246e+04 2.63247e+01 7.42743e+01 -9.10916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52729e+04 -1.53622e+04 -1.26304e+05 3.10521e+04 -9.52522e+04 Temperature Pressure (bar) Constr. rmsd 2.97028e+02 -5.25007e+01 1.87072e-04 DD step 27003999 load imb.: force 17.1% Step Time Lambda 27004000 540080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90103e+03 1.22102e+04 2.46665e+01 4.54835e+01 -9.13274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49243e+04 -1.52607e+04 -1.26331e+05 3.08119e+04 -9.55191e+04 Temperature Pressure (bar) Constr. rmsd 2.94731e+02 -2.82414e+01 1.84222e-04 DD step 27004499 load imb.: force 19.5% Step Time Lambda 27004500 540090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09314e+03 1.23961e+04 5.09010e+01 6.20180e+01 -9.10955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49799e+04 -1.53179e+04 -1.25791e+05 3.13176e+04 -9.44735e+04 Temperature Pressure (bar) Constr. rmsd 2.99568e+02 -5.00352e+01 1.94422e-04 DD step 27004999 load imb.: force 23.5% Step Time Lambda 27005000 540100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02915e+03 1.21104e+04 4.15143e+01 7.10811e+01 -9.09367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47126e+04 -1.52598e+04 -1.25657e+05 3.09865e+04 -9.46704e+04 Temperature Pressure (bar) Constr. rmsd 2.96401e+02 -9.28956e+01 2.00717e-04 DD step 27005499 load imb.: force 19.6% Step Time Lambda 27005500 540110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23536e+03 1.22041e+04 2.16763e+01 5.48646e+01 -9.13211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44224e+04 -1.51748e+04 -1.25402e+05 3.11536e+04 -9.42488e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 -1.15824e+01 1.99262e-04 DD step 27005999 load imb.: force 18.5% Step Time Lambda 27006000 540120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00470e+03 1.22733e+04 3.60535e+01 6.57268e+01 -9.14289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47159e+04 -1.51087e+04 -1.25874e+05 3.18124e+04 -9.40613e+04 Temperature Pressure (bar) Constr. rmsd 3.04301e+02 -2.48089e+00 1.89193e-04 DD step 27006499 load imb.: force 20.4% Step Time Lambda 27006500 540130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94344e+03 1.20131e+04 3.66281e+01 3.53501e+01 -9.08687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40582e+04 -1.50549e+04 -1.24953e+05 3.15940e+04 -9.33592e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 -1.83375e+00 2.18175e-04 DD step 27006999 load imb.: force 17.4% Step Time Lambda 27007000 540140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26163e+03 1.23319e+04 2.76687e+01 6.74657e+01 -9.15312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48663e+04 -1.54446e+04 -1.26153e+05 3.16435e+04 -9.45099e+04 Temperature Pressure (bar) Constr. rmsd 3.02686e+02 -2.38709e+01 2.08516e-04 DD step 27007499 load imb.: force 17.7% Step Time Lambda 27007500 540150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94391e+03 1.23136e+04 3.01418e+01 8.53462e+01 -9.08774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41926e+04 -1.51071e+04 -1.24804e+05 3.15512e+04 -9.32530e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 -4.43041e+01 1.94438e-04 DD step 27007999 load imb.: force 27.2% Step Time Lambda 27008000 540160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92663e+03 1.23570e+04 2.17805e+01 6.90522e+01 -9.09246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53610e+04 -1.52074e+04 -1.26119e+05 3.11686e+04 -9.49499e+04 Temperature Pressure (bar) Constr. rmsd 2.98143e+02 -1.36931e+01 1.95849e-04 DD step 27008499 load imb.: force 23.0% Step Time Lambda 27008500 540170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89028e+03 1.22303e+04 2.33059e+01 7.51020e+01 -9.08905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47730e+04 -1.52493e+04 -1.25694e+05 3.14677e+04 -9.42261e+04 Temperature Pressure (bar) Constr. rmsd 3.01004e+02 3.45405e+01 2.07988e-04 DD step 27008999 load imb.: force 19.6% Step Time Lambda 27009000 540180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13565e+03 1.22441e+04 3.90380e+01 7.05959e+01 -9.09938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51632e+04 -1.52926e+04 -1.25960e+05 3.12830e+04 -9.46772e+04 Temperature Pressure (bar) Constr. rmsd 2.99238e+02 9.91718e+00 1.83461e-04 DD step 27009499 load imb.: force 21.9% Step Time Lambda 27009500 540190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26889e+03 1.23031e+04 2.72045e+01 6.10721e+01 -9.15025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50294e+04 -1.53850e+04 -1.26257e+05 3.11353e+04 -9.51213e+04 Temperature Pressure (bar) Constr. rmsd 2.97825e+02 -2.29120e+01 1.91154e-04 DD step 27009999 load imb.: force 17.3% Step Time Lambda 27010000 540200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07526e+03 1.22446e+04 3.02316e+01 6.69209e+01 -9.08839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48107e+04 -1.51942e+04 -1.25472e+05 3.15100e+04 -9.39618e+04 Temperature Pressure (bar) Constr. rmsd 3.01409e+02 1.37330e+01 2.00359e-04 DD step 27010499 load imb.: force 22.2% Step Time Lambda 27010500 540210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96204e+03 1.23211e+04 3.40961e+01 8.20190e+01 -9.10633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41928e+04 -1.51844e+04 -1.25041e+05 3.14498e+04 -9.35914e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 -3.87147e+01 1.91855e-04 DD step 27010999 load imb.: force 18.5% Step Time Lambda 27011000 540220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18812e+03 1.21170e+04 2.33197e+01 6.46211e+01 -9.16391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48492e+04 -1.52892e+04 -1.26384e+05 3.11381e+04 -9.52464e+04 Temperature Pressure (bar) Constr. rmsd 2.97851e+02 3.60463e+01 2.05270e-04 DD step 27011499 load imb.: force 22.3% Step Time Lambda 27011500 540230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25710e+03 1.22640e+04 3.83090e+01 7.23009e+01 -9.04396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48960e+04 -1.53255e+04 -1.25029e+05 3.14827e+04 -9.35466e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 1.02656e+01 1.88337e-04 DD step 27011999 load imb.: force 18.9% Step Time Lambda 27012000 540240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13635e+03 1.23600e+04 2.22369e+01 4.62561e+01 -9.10632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47475e+04 -1.53937e+04 -1.25640e+05 3.14400e+04 -9.41996e+04 Temperature Pressure (bar) Constr. rmsd 3.00739e+02 -1.59493e+01 1.93534e-04 DD step 27012499 load imb.: force 18.5% Step Time Lambda 27012500 540250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09545e+03 1.20648e+04 3.12573e+01 4.51398e+01 -9.07543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44003e+04 -1.51682e+04 -1.25086e+05 3.14013e+04 -9.36848e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 1.02506e+02 1.92627e-04 DD step 27012999 load imb.: force 17.7% Step Time Lambda 27013000 540260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97552e+03 1.23496e+04 3.31785e+01 7.92681e+01 -9.11484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50977e+04 -1.53162e+04 -1.26125e+05 3.16639e+04 -9.44608e+04 Temperature Pressure (bar) Constr. rmsd 3.02880e+02 -2.76020e+01 2.09295e-04 DD step 27013499 load imb.: force 23.6% Step Time Lambda 27013500 540270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05914e+03 1.21632e+04 3.28976e+01 4.54034e+01 -9.13124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44204e+04 -1.52738e+04 -1.25706e+05 3.16175e+04 -9.40885e+04 Temperature Pressure (bar) Constr. rmsd 3.02437e+02 5.45230e+01 1.85637e-04 DD step 27013999 load imb.: force 22.1% Step Time Lambda 27014000 540280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13573e+03 1.24040e+04 2.59996e+01 6.95020e+01 -9.16297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54760e+04 -1.53484e+04 -1.26819e+05 3.12774e+04 -9.55416e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 -1.93646e+01 1.99711e-04 DD step 27014499 load imb.: force 25.4% Step Time Lambda 27014500 540290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07594e+03 1.22843e+04 2.92840e+01 5.78882e+01 -9.11294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47579e+04 -1.52790e+04 -1.25719e+05 3.12547e+04 -9.44641e+04 Temperature Pressure (bar) Constr. rmsd 2.98967e+02 3.20555e+01 1.87540e-04 DD step 27014999 load imb.: force 19.6% Step Time Lambda 27015000 540300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92682e+03 1.22172e+04 2.61145e+01 5.68433e+01 -9.12215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47480e+04 -1.52164e+04 -1.25959e+05 3.20074e+04 -9.39515e+04 Temperature Pressure (bar) Constr. rmsd 3.06166e+02 -6.14515e+01 1.99694e-04 DD step 27015499 load imb.: force 22.4% Step Time Lambda 27015500 540310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19344e+03 1.23686e+04 2.10203e+01 6.74373e+01 -9.08016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50119e+04 -1.53480e+04 -1.25511e+05 3.13786e+04 -9.41323e+04 Temperature Pressure (bar) Constr. rmsd 3.00152e+02 4.25642e+01 2.14430e-04 DD step 27015999 load imb.: force 23.5% Step Time Lambda 27016000 540320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00347e+03 1.23514e+04 2.38302e+01 5.63604e+01 -9.10366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49024e+04 -1.52676e+04 -1.25772e+05 3.10339e+04 -9.47377e+04 Temperature Pressure (bar) Constr. rmsd 2.96854e+02 -5.75947e+01 1.88505e-04 DD step 27016499 load imb.: force 23.6% Step Time Lambda 27016500 540330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22426e+03 1.22284e+04 3.42697e+01 5.33403e+01 -9.09537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50116e+04 -1.53925e+04 -1.25818e+05 3.12535e+04 -9.45640e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 2.75520e+01 1.92937e-04 DD step 27016999 load imb.: force 19.9% Step Time Lambda 27017000 540340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03548e+03 1.21340e+04 4.77453e+01 5.96305e+01 -9.08673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46936e+04 -1.52214e+04 -1.25505e+05 3.16181e+04 -9.38872e+04 Temperature Pressure (bar) Constr. rmsd 3.02442e+02 6.20257e+01 1.95304e-04 DD step 27017499 load imb.: force 18.5% Step Time Lambda 27017500 540350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07969e+03 1.21515e+04 2.81661e+01 5.14359e+01 -9.09442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51470e+04 -1.52165e+04 -1.25997e+05 3.11875e+04 -9.48095e+04 Temperature Pressure (bar) Constr. rmsd 2.98324e+02 7.73289e+01 2.03478e-04 DD step 27017999 load imb.: force 19.2% Step Time Lambda 27018000 540360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11584e+03 1.22334e+04 3.18413e+01 5.10171e+01 -9.13513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46192e+04 -1.52755e+04 -1.25814e+05 3.11630e+04 -9.46508e+04 Temperature Pressure (bar) Constr. rmsd 2.98089e+02 2.96879e+01 1.97757e-04 DD step 27018499 load imb.: force 20.7% Step Time Lambda 27018500 540370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97105e+03 1.20549e+04 3.61092e+01 6.99218e+01 -9.16759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45473e+04 -1.50340e+04 -1.26125e+05 3.11638e+04 -9.49614e+04 Temperature Pressure (bar) Constr. rmsd 2.98097e+02 -2.13271e+01 2.05613e-04 DD step 27018999 load imb.: force 18.8% Step Time Lambda 27019000 540380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05586e+03 1.23393e+04 1.14077e+01 6.29800e+01 -9.11443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49113e+04 -1.51767e+04 -1.25763e+05 3.12842e+04 -9.44785e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 3.40536e+00 1.97714e-04 DD step 27019499 load imb.: force 16.9% Step Time Lambda 27019500 540390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21534e+03 1.20670e+04 4.95125e+01 4.89392e+01 -9.07921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40061e+04 -1.53133e+04 -1.24731e+05 3.08210e+04 -9.39097e+04 Temperature Pressure (bar) Constr. rmsd 2.94818e+02 -5.48932e+01 1.87765e-04 DD step 27019999 load imb.: force 19.9% Step Time Lambda 27020000 540400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04104e+03 1.19805e+04 3.43773e+01 6.11340e+01 -9.14323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44646e+04 -1.51105e+04 -1.25890e+05 3.13028e+04 -9.45875e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 -3.10756e+01 1.93279e-04 DD step 27020499 load imb.: force 21.1% Step Time Lambda 27020500 540410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10109e+03 1.21409e+04 2.27716e+01 6.96646e+01 -9.04886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51106e+04 -1.52278e+04 -1.25492e+05 3.16828e+04 -9.38096e+04 Temperature Pressure (bar) Constr. rmsd 3.03062e+02 3.91090e+01 1.93854e-04 DD step 27020999 load imb.: force 21.4% Step Time Lambda 27021000 540420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88698e+03 1.22948e+04 2.52783e+01 6.75183e+01 -9.08976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48868e+04 -1.51682e+04 -1.25678e+05 3.10738e+04 -9.46042e+04 Temperature Pressure (bar) Constr. rmsd 2.97236e+02 1.74898e+01 1.93931e-04 DD step 27021499 load imb.: force 20.0% Step Time Lambda 27021500 540430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19360e+03 1.24262e+04 3.31260e+01 4.13769e+01 -9.14176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51014e+04 -1.54791e+04 -1.26304e+05 3.13740e+04 -9.49298e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 -1.67239e+00 1.93454e-04 DD step 27021999 load imb.: force 20.4% Step Time Lambda 27022000 540440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16072e+03 1.20271e+04 2.86000e+01 6.47643e+01 -9.06827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44229e+04 -1.51975e+04 -1.25022e+05 3.11877e+04 -9.38342e+04 Temperature Pressure (bar) Constr. rmsd 2.98325e+02 -8.08183e+01 1.92627e-04 DD step 27022499 load imb.: force 19.2% Step Time Lambda 27022500 540450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13290e+03 1.22691e+04 4.14770e+01 5.06480e+01 -9.09283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55251e+04 -1.52523e+04 -1.26212e+05 3.15469e+04 -9.46646e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 7.15998e+01 1.84875e-04 DD step 27022999 load imb.: force 22.2% Step Time Lambda 27023000 540460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97680e+03 1.24630e+04 2.88675e+01 6.51577e+01 -9.09492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53256e+04 -1.53577e+04 -1.26099e+05 3.12849e+04 -9.48138e+04 Temperature Pressure (bar) Constr. rmsd 2.99256e+02 -6.23932e+01 2.11730e-04 DD step 27023499 load imb.: force 19.9% Step Time Lambda 27023500 540470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13190e+03 1.22190e+04 3.42973e+01 6.39266e+01 -9.11690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49767e+04 -1.53031e+04 -1.26000e+05 3.08695e+04 -9.51302e+04 Temperature Pressure (bar) Constr. rmsd 2.95282e+02 4.69353e+01 1.96362e-04 DD step 27023999 load imb.: force 19.0% Step Time Lambda 27024000 540480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08574e+03 1.21020e+04 3.03768e+01 5.57377e+01 -9.11380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49450e+04 -1.51178e+04 -1.25927e+05 3.17678e+04 -9.41591e+04 Temperature Pressure (bar) Constr. rmsd 3.03875e+02 -2.18846e+01 1.90168e-04 DD step 27024499 load imb.: force 20.3% Step Time Lambda 27024500 540490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97705e+03 1.23969e+04 2.69061e+01 4.62531e+01 -9.13233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50974e+04 -1.52638e+04 -1.26237e+05 3.08664e+04 -9.53710e+04 Temperature Pressure (bar) Constr. rmsd 2.95252e+02 -1.41204e+01 1.94490e-04 DD step 27024999 load imb.: force 19.7% Step Time Lambda 27025000 540500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20310e+03 1.24136e+04 1.83057e+01 5.35539e+01 -9.14222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50465e+04 -1.53046e+04 -1.26085e+05 3.16317e+04 -9.44531e+04 Temperature Pressure (bar) Constr. rmsd 3.02572e+02 8.35962e+00 2.00547e-04 DD step 27025499 load imb.: force 20.3% Step Time Lambda 27025500 540510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11233e+03 1.23272e+04 3.94421e+01 7.16939e+01 -9.13922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47904e+04 -1.50840e+04 -1.25716e+05 3.11462e+04 -9.45697e+04 Temperature Pressure (bar) Constr. rmsd 2.97929e+02 5.08545e+01 1.90190e-04 DD step 27025999 load imb.: force 22.9% Step Time Lambda 27026000 540520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02921e+03 1.23403e+04 3.39061e+01 5.35650e+01 -9.06398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50853e+04 -1.52853e+04 -1.25553e+05 3.12991e+04 -9.42544e+04 Temperature Pressure (bar) Constr. rmsd 2.99391e+02 -1.31878e+01 2.00873e-04 DD step 27026499 load imb.: force 23.5% Step Time Lambda 27026500 540530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99784e+03 1.22889e+04 3.65702e+01 7.37917e+01 -9.07696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45768e+04 -1.52838e+04 -1.25233e+05 3.16096e+04 -9.36235e+04 Temperature Pressure (bar) Constr. rmsd 3.02361e+02 6.22973e+01 1.86619e-04 DD step 27026999 load imb.: force 19.9% Step Time Lambda 27027000 540540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88903e+03 1.24210e+04 2.78333e+01 5.11049e+01 -9.04990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49888e+04 -1.52221e+04 -1.25321e+05 3.10570e+04 -9.42640e+04 Temperature Pressure (bar) Constr. rmsd 2.97076e+02 3.08696e+01 1.97074e-04 DD step 27027499 load imb.: force 19.5% Step Time Lambda 27027500 540550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09023e+03 1.22460e+04 3.05174e+01 5.73579e+01 -9.09512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49130e+04 -1.52348e+04 -1.25675e+05 3.18615e+04 -9.38135e+04 Temperature Pressure (bar) Constr. rmsd 3.04770e+02 7.73503e+00 2.01205e-04 DD step 27027999 load imb.: force 24.3% Step Time Lambda 27028000 540560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89320e+03 1.23660e+04 3.03240e+01 6.34104e+01 -9.07863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53091e+04 -1.53093e+04 -1.26052e+05 3.13595e+04 -9.46923e+04 Temperature Pressure (bar) Constr. rmsd 2.99969e+02 6.03407e+01 2.00968e-04 DD step 27028499 load imb.: force 20.9% Step Time Lambda 27028500 540570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07536e+03 1.22176e+04 3.53522e+01 4.70739e+01 -9.08103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47041e+04 -1.52604e+04 -1.25399e+05 3.15725e+04 -9.38269e+04 Temperature Pressure (bar) Constr. rmsd 3.02006e+02 -6.45459e+01 1.93704e-04 DD step 27028999 load imb.: force 23.1% Step Time Lambda 27029000 540580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26578e+03 1.22698e+04 3.24437e+01 6.56940e+01 -9.08611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54467e+04 -1.52620e+04 -1.25936e+05 3.14598e+04 -9.44763e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 -6.25314e+01 1.83926e-04 DD step 27029499 load imb.: force 24.1% Step Time Lambda 27029500 540590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02117e+03 1.22215e+04 4.41323e+01 7.14765e+01 -9.13609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44757e+04 -1.50639e+04 -1.25542e+05 3.14352e+04 -9.41070e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 -9.16526e+00 2.03662e-04 DD step 27029999 load imb.: force 18.4% Step Time Lambda 27030000 540600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00931e+03 1.21871e+04 3.66885e+01 6.97810e+01 -9.05841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49416e+04 -1.51170e+04 -1.25340e+05 3.13231e+04 -9.40167e+04 Temperature Pressure (bar) Constr. rmsd 2.99621e+02 1.72417e-01 1.86388e-04 DD step 27030499 load imb.: force 23.4% Step Time Lambda 27030500 540610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02763e+03 1.22748e+04 2.21843e+01 7.95969e+01 -9.10945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49201e+04 -1.51567e+04 -1.25767e+05 3.16343e+04 -9.41328e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 -6.52705e+01 1.88776e-04 DD step 27030999 load imb.: force 23.1% Step Time Lambda 27031000 540620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98437e+03 1.22944e+04 3.03002e+01 5.07328e+01 -9.15045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45558e+04 -1.52440e+04 -1.25944e+05 3.14267e+04 -9.45177e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 9.77917e+00 1.98540e-04 DD step 27031499 load imb.: force 24.0% Step Time Lambda 27031500 540630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03680e+03 1.22620e+04 4.33110e+01 4.12626e+01 -9.08649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51266e+04 -1.52773e+04 -1.25885e+05 3.16936e+04 -9.41918e+04 Temperature Pressure (bar) Constr. rmsd 3.03165e+02 -8.27497e+01 1.91992e-04 DD step 27031999 load imb.: force 18.7% Step Time Lambda 27032000 540640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85838e+03 1.22225e+04 4.34108e+01 4.69834e+01 -9.08924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48303e+04 -1.51799e+04 -1.25731e+05 3.12274e+04 -9.45040e+04 Temperature Pressure (bar) Constr. rmsd 2.98705e+02 1.35879e+01 1.98786e-04 DD step 27032499 load imb.: force 21.2% Step Time Lambda 27032500 540650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09862e+03 1.24266e+04 3.59956e+01 8.76760e+01 -9.09522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46991e+04 -1.53411e+04 -1.25344e+05 3.11071e+04 -9.42365e+04 Temperature Pressure (bar) Constr. rmsd 2.97555e+02 -7.51777e+00 1.89388e-04 DD step 27032999 load imb.: force 20.2% Step Time Lambda 27033000 540660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02591e+03 1.21105e+04 4.60472e+01 5.82436e+01 -9.16592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47319e+04 -1.52019e+04 -1.26352e+05 3.19528e+04 -9.43996e+04 Temperature Pressure (bar) Constr. rmsd 3.05644e+02 3.82894e+01 1.99255e-04 DD step 27033499 load imb.: force 20.3% Step Time Lambda 27033500 540670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89260e+03 1.22506e+04 4.41339e+01 5.51621e+01 -9.14838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45642e+04 -1.52252e+04 -1.26031e+05 3.19111e+04 -9.41196e+04 Temperature Pressure (bar) Constr. rmsd 3.05245e+02 3.01350e+01 1.98107e-04 DD step 27033999 load imb.: force 20.5% Step Time Lambda 27034000 540680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17447e+03 1.19765e+04 3.58083e+01 7.63633e+01 -9.18151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41805e+04 -1.51413e+04 -1.25874e+05 3.17579e+04 -9.41159e+04 Temperature Pressure (bar) Constr. rmsd 3.03779e+02 -7.55530e+01 1.95486e-04 DD step 27034499 load imb.: force 20.2% Step Time Lambda 27034500 540690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92955e+03 1.22936e+04 1.73278e+01 6.57750e+01 -9.01839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47678e+04 -1.51671e+04 -1.24813e+05 3.12857e+04 -9.35269e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 -6.42467e+00 1.87626e-04 DD step 27034999 load imb.: force 18.3% Step Time Lambda 27035000 540700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91969e+03 1.21187e+04 3.60318e+01 8.52003e+01 -9.15101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44774e+04 -1.51875e+04 -1.26015e+05 3.13165e+04 -9.46988e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 1.06755e+01 1.96470e-04 DD step 27035499 load imb.: force 18.6% Step Time Lambda 27035500 540710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10752e+03 1.23444e+04 1.76035e+01 5.14235e+01 -9.10484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49238e+04 -1.53218e+04 -1.25773e+05 3.18291e+04 -9.39439e+04 Temperature Pressure (bar) Constr. rmsd 3.04461e+02 3.09983e+01 1.99663e-04 DD step 27035999 load imb.: force 19.2% Step Time Lambda 27036000 540720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12026e+03 1.23366e+04 2.94293e+01 6.73667e+01 -9.08370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50369e+04 -1.51703e+04 -1.25491e+05 3.16424e+04 -9.38482e+04 Temperature Pressure (bar) Constr. rmsd 3.02675e+02 1.36157e+02 2.15645e-04 DD step 27036499 load imb.: force 19.9% Step Time Lambda 27036500 540730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82704e+03 1.21473e+04 2.83821e+01 5.91385e+01 -9.10701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45113e+04 -1.52203e+04 -1.25740e+05 3.15040e+04 -9.42358e+04 Temperature Pressure (bar) Constr. rmsd 3.01351e+02 3.11098e+01 1.92147e-04 DD step 27036999 load imb.: force 24.0% Step Time Lambda 27037000 540740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98744e+03 1.23612e+04 2.28902e+01 6.23732e+01 -9.07347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49564e+04 -1.52985e+04 -1.25556e+05 3.09412e+04 -9.46145e+04 Temperature Pressure (bar) Constr. rmsd 2.95968e+02 -7.38714e+01 1.97993e-04 DD step 27037499 load imb.: force 19.9% Step Time Lambda 27037500 540750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06761e+03 1.22416e+04 2.83255e+01 5.49151e+01 -9.08654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48925e+04 -1.50860e+04 -1.25451e+05 3.15092e+04 -9.39423e+04 Temperature Pressure (bar) Constr. rmsd 3.01401e+02 2.07051e+01 1.99385e-04 DD step 27037999 load imb.: force 20.9% Step Time Lambda 27038000 540760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01783e+03 1.21270e+04 2.23467e+01 6.34523e+01 -9.14941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45455e+04 -1.51115e+04 -1.25920e+05 3.18370e+04 -9.40834e+04 Temperature Pressure (bar) Constr. rmsd 3.04537e+02 -4.64745e+00 1.96562e-04 DD step 27038499 load imb.: force 21.8% Step Time Lambda 27038500 540770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90362e+03 1.23102e+04 2.80972e+01 8.73040e+01 -9.09702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45155e+04 -1.53374e+04 -1.25494e+05 3.15243e+04 -9.39694e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 -6.88076e+01 1.97944e-04 DD step 27038999 load imb.: force 21.4% Step Time Lambda 27039000 540780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03856e+03 1.23045e+04 2.22272e+01 5.64751e+01 -9.12439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51640e+04 -1.53205e+04 -1.26307e+05 3.13088e+04 -9.49978e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 4.53663e+01 1.87010e-04 DD step 27039499 load imb.: force 19.1% Step Time Lambda 27039500 540790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00922e+03 1.22812e+04 2.54553e+01 6.16133e+01 -9.08373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48510e+04 -1.52509e+04 -1.25562e+05 3.18121e+04 -9.37496e+04 Temperature Pressure (bar) Constr. rmsd 3.04298e+02 3.32879e+01 2.00551e-04 DD step 27039999 load imb.: force 20.9% Step Time Lambda 27040000 540800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16410e+03 1.21897e+04 2.69677e+01 5.93723e+01 -9.08140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47055e+04 -1.52749e+04 -1.25354e+05 3.12793e+04 -9.40750e+04 Temperature Pressure (bar) Constr. rmsd 2.99202e+02 -9.89973e+01 1.80570e-04 DD step 27040499 load imb.: force 23.3% Step Time Lambda 27040500 540810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13594e+03 1.19164e+04 3.41083e+01 7.13198e+01 -9.13046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43790e+04 -1.50548e+04 -1.25581e+05 3.13804e+04 -9.42001e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 3.53677e+01 2.00754e-04 DD step 27040999 load imb.: force 21.6% Step Time Lambda 27041000 540820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10529e+03 1.25347e+04 2.98833e+01 6.17679e+01 -9.08909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49019e+04 -1.53638e+04 -1.25425e+05 3.14378e+04 -9.39871e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 9.91712e+00 1.98262e-04 DD step 27041499 load imb.: force 24.5% Step Time Lambda 27041500 540830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96941e+03 1.23376e+04 3.40952e+01 4.97298e+01 -9.07713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52143e+04 -1.53573e+04 -1.25952e+05 3.13706e+04 -9.45815e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 6.91434e+01 1.86877e-04 DD step 27041999 load imb.: force 19.5% Step Time Lambda 27042000 540840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08848e+03 1.23503e+04 3.13337e+01 5.55545e+01 -9.02229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51488e+04 -1.53879e+04 -1.25234e+05 3.15719e+04 -9.36622e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 -2.80980e+01 1.93437e-04 DD step 27042499 load imb.: force 20.5% Step Time Lambda 27042500 540850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19798e+03 1.22450e+04 2.80216e+01 8.06856e+01 -9.12746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45676e+04 -1.52438e+04 -1.25534e+05 3.14742e+04 -9.40602e+04 Temperature Pressure (bar) Constr. rmsd 3.01066e+02 6.96373e+01 2.03500e-04 DD step 27042999 load imb.: force 25.7% Step Time Lambda 27043000 540860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11188e+03 1.24547e+04 3.38973e+01 5.86148e+01 -9.13549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49746e+04 -1.54130e+04 -1.26083e+05 3.12575e+04 -9.48259e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 4.59952e+01 1.96849e-04 DD step 27043499 load imb.: force 18.9% Step Time Lambda 27043500 540870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98045e+03 1.23484e+04 2.05704e+01 7.81521e+01 -9.13037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50474e+04 -1.53151e+04 -1.26239e+05 3.08907e+04 -9.53480e+04 Temperature Pressure (bar) Constr. rmsd 2.95484e+02 4.29589e+01 1.97944e-04 DD step 27043999 load imb.: force 19.7% Step Time Lambda 27044000 540880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31164e+03 1.22973e+04 2.63726e+01 7.18998e+01 -9.12308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44443e+04 -1.53088e+04 -1.25277e+05 3.13054e+04 -9.39713e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 -2.66366e+01 2.00804e-04 DD step 27044499 load imb.: force 20.5% Step Time Lambda 27044500 540890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17843e+03 1.20455e+04 3.83971e+01 5.36755e+01 -9.10164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45292e+04 -1.51336e+04 -1.25363e+05 3.15429e+04 -9.38202e+04 Temperature Pressure (bar) Constr. rmsd 3.01723e+02 3.21044e+01 1.97376e-04 DD step 27044999 load imb.: force 19.3% Step Time Lambda 27045000 540900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22592e+03 1.23437e+04 3.78368e+01 6.58017e+01 -9.13898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48823e+04 -1.52477e+04 -1.25847e+05 3.10910e+04 -9.47556e+04 Temperature Pressure (bar) Constr. rmsd 2.97400e+02 6.31558e+01 2.04265e-04 DD step 27045499 load imb.: force 19.8% Step Time Lambda 27045500 540910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06388e+03 1.22177e+04 2.66826e+01 4.88518e+01 -9.10823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47765e+04 -1.52289e+04 -1.25730e+05 3.12619e+04 -9.44686e+04 Temperature Pressure (bar) Constr. rmsd 2.99035e+02 -7.58570e+01 1.90048e-04 DD step 27045999 load imb.: force 18.5% Step Time Lambda 27046000 540920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15555e+03 1.22123e+04 3.21751e+01 7.15494e+01 -9.19704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45022e+04 -1.52475e+04 -1.26249e+05 3.08580e+04 -9.53906e+04 Temperature Pressure (bar) Constr. rmsd 2.95171e+02 -4.47261e+01 1.91983e-04 DD step 27046499 load imb.: force 20.2% Step Time Lambda 27046500 540930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95430e+03 1.22245e+04 2.86685e+01 5.73909e+01 -9.09478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44082e+04 -1.51901e+04 -1.25281e+05 3.15593e+04 -9.37220e+04 Temperature Pressure (bar) Constr. rmsd 3.01880e+02 6.89492e+01 2.00683e-04 DD step 27046999 load imb.: force 19.3% Step Time Lambda 27047000 540940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13902e+03 1.22299e+04 2.08924e+01 4.77985e+01 -9.16934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43374e+04 -1.52920e+04 -1.25885e+05 3.16070e+04 -9.42781e+04 Temperature Pressure (bar) Constr. rmsd 3.02336e+02 -4.01032e+01 2.05877e-04 DD step 27047499 load imb.: force 24.3% Step Time Lambda 27047500 540950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13839e+03 1.20852e+04 1.67425e+01 6.19301e+01 -9.13550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50937e+04 -1.52072e+04 -1.26354e+05 3.17659e+04 -9.45877e+04 Temperature Pressure (bar) Constr. rmsd 3.03856e+02 -6.06981e+01 1.93239e-04 Writing checkpoint, step 27047555 at Fri Nov 28 06:32:35 2014 DD step 27047999 load imb.: force 24.6% Step Time Lambda 27048000 540960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08508e+03 1.22552e+04 2.83035e+01 4.34570e+01 -9.14030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48535e+04 -1.51355e+04 -1.25980e+05 3.12165e+04 -9.47634e+04 Temperature Pressure (bar) Constr. rmsd 2.98601e+02 1.47594e+00 1.95585e-04 DD step 27048499 load imb.: force 19.8% Step Time Lambda 27048500 540970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96714e+03 1.24024e+04 2.80797e+01 4.71205e+01 -9.12341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56863e+04 -1.53855e+04 -1.26861e+05 3.14551e+04 -9.54060e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 7.43859e+01 2.01813e-04 DD step 27048999 load imb.: force 20.5% Step Time Lambda 27049000 540980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96258e+03 1.22516e+04 2.88684e+01 5.65235e+01 -9.17802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52293e+04 -1.51937e+04 -1.26904e+05 3.12399e+04 -9.56638e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 -3.37431e+01 1.92616e-04 DD step 27049499 load imb.: force 21.9% Step Time Lambda 27049500 540990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00336e+03 1.22362e+04 1.97940e+01 6.73095e+01 -9.13505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51845e+04 -1.52599e+04 -1.26468e+05 3.13577e+04 -9.51106e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 -1.45473e+01 1.86897e-04 DD step 27049999 load imb.: force 24.4% Step Time Lambda 27050000 541000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10685e+03 1.21370e+04 3.69693e+01 5.40865e+01 -9.08883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37093e+04 -1.50309e+04 -1.24294e+05 3.10993e+04 -9.31942e+04 Temperature Pressure (bar) Constr. rmsd 2.97480e+02 -6.75733e+01 1.91595e-04 DD step 27050499 load imb.: force 18.5% Step Time Lambda 27050500 541010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13203e+03 1.20448e+04 4.05222e+01 6.14577e+01 -9.14973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45033e+04 -1.50654e+04 -1.25787e+05 3.11556e+04 -9.46316e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 5.94235e+01 1.95828e-04 DD step 27050999 load imb.: force 22.4% Step Time Lambda 27051000 541020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91398e+03 1.25175e+04 2.95018e+01 3.92277e+01 -9.11715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56091e+04 -1.52868e+04 -1.26567e+05 3.10832e+04 -9.54840e+04 Temperature Pressure (bar) Constr. rmsd 2.97326e+02 9.08341e+01 1.96509e-04 DD step 27051499 load imb.: force 20.7% Step Time Lambda 27051500 541030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27652e+03 1.22302e+04 3.43617e+01 5.81767e+01 -9.07056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49280e+04 -1.52803e+04 -1.25315e+05 3.12856e+04 -9.40291e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 3.12675e+01 1.99970e-04 DD step 27051999 load imb.: force 23.0% Step Time Lambda 27052000 541040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02603e+03 1.23078e+04 2.37225e+01 5.23634e+01 -9.14431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50051e+04 -1.52859e+04 -1.26324e+05 3.11493e+04 -9.51750e+04 Temperature Pressure (bar) Constr. rmsd 2.97958e+02 -8.87072e+01 1.95210e-04 DD step 27052499 load imb.: force 24.6% Step Time Lambda 27052500 541050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91419e+03 1.24857e+04 2.32059e+01 4.45177e+01 -9.15786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46025e+04 -1.53119e+04 -1.26025e+05 3.16620e+04 -9.43634e+04 Temperature Pressure (bar) Constr. rmsd 3.02862e+02 -4.69215e+00 1.95575e-04 DD step 27052999 load imb.: force 25.7% Step Time Lambda 27053000 541060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04511e+03 1.24001e+04 3.55000e+01 6.70370e+01 -9.13386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49191e+04 -1.53209e+04 -1.26031e+05 3.15957e+04 -9.44352e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 1.50103e+01 2.02205e-04 DD step 27053499 load imb.: force 23.5% Step Time Lambda 27053500 541070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13925e+03 1.22177e+04 2.33771e+01 7.78590e+01 -9.13234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50887e+04 -1.52484e+04 -1.26202e+05 3.13099e+04 -9.48923e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 -4.57382e+01 1.97056e-04 DD step 27053999 load imb.: force 20.1% Step Time Lambda 27054000 541080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00102e+03 1.22422e+04 2.87406e+01 6.31808e+01 -9.10265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45733e+04 -1.51231e+04 -1.25388e+05 3.11568e+04 -9.42310e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 2.30448e+01 2.02212e-04 DD step 27054499 load imb.: force 22.7% Step Time Lambda 27054500 541090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96778e+03 1.24754e+04 3.71924e+01 7.44402e+01 -9.09728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51125e+04 -1.53104e+04 -1.25841e+05 3.17672e+04 -9.40736e+04 Temperature Pressure (bar) Constr. rmsd 3.03868e+02 -3.14321e+01 2.00281e-04 DD step 27054999 load imb.: force 22.5% Step Time Lambda 27055000 541100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18394e+03 1.22209e+04 1.88184e+01 6.20804e+01 -9.11171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50266e+04 -1.54460e+04 -1.26104e+05 3.12932e+04 -9.48108e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 -3.94972e+01 1.96094e-04 DD step 27055499 load imb.: force 22.4% Step Time Lambda 27055500 541110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33392e+03 1.24589e+04 2.21242e+01 6.11832e+01 -9.12071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55026e+04 -1.55299e+04 -1.26364e+05 3.19124e+04 -9.44510e+04 Temperature Pressure (bar) Constr. rmsd 3.05258e+02 -5.78121e+01 2.12288e-04 DD step 27055999 load imb.: force 18.3% Step Time Lambda 27056000 541120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26559e+03 1.23405e+04 2.65849e+01 6.21731e+01 -9.13434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51025e+04 -1.53283e+04 -1.26079e+05 3.09380e+04 -9.51414e+04 Temperature Pressure (bar) Constr. rmsd 2.95937e+02 6.71117e+01 1.99533e-04 DD step 27056499 load imb.: force 18.5% Step Time Lambda 27056500 541130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98042e+03 1.21029e+04 3.77144e+01 7.31170e+01 -9.08009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50047e+04 -1.52734e+04 -1.25885e+05 3.12907e+04 -9.45942e+04 Temperature Pressure (bar) Constr. rmsd 2.99311e+02 2.18496e+01 1.91819e-04 DD step 27056999 load imb.: force 19.3% Step Time Lambda 27057000 541140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08252e+03 1.22722e+04 2.70808e+01 5.39449e+01 -9.12302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48301e+04 -1.52758e+04 -1.25900e+05 3.15119e+04 -9.43884e+04 Temperature Pressure (bar) Constr. rmsd 3.01427e+02 9.23598e-01 2.05034e-04 DD step 27057499 load imb.: force 21.6% Step Time Lambda 27057500 541150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89794e+03 1.23094e+04 3.11003e+01 8.15821e+01 -9.08965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49902e+04 -1.53355e+04 -1.25902e+05 3.13309e+04 -9.45712e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 -3.68343e+00 2.03789e-04 DD step 27057999 load imb.: force 20.0% Step Time Lambda 27058000 541160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12261e+03 1.23581e+04 2.00744e+01 6.65444e+01 -9.10256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55078e+04 -1.53266e+04 -1.26293e+05 3.10699e+04 -9.52227e+04 Temperature Pressure (bar) Constr. rmsd 2.97199e+02 -4.91595e+01 1.96875e-04 DD step 27058499 load imb.: force 21.6% Step Time Lambda 27058500 541170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04732e+03 1.22885e+04 1.98476e+01 6.91210e+01 -9.12978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52832e+04 -1.52270e+04 -1.26383e+05 3.18665e+04 -9.45167e+04 Temperature Pressure (bar) Constr. rmsd 3.04819e+02 1.57923e+01 2.00641e-04 DD step 27058999 load imb.: force 24.4% Step Time Lambda 27059000 541180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03038e+03 1.22017e+04 4.70543e+01 6.54894e+01 -9.16703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45052e+04 -1.51143e+04 -1.25945e+05 3.15052e+04 -9.44400e+04 Temperature Pressure (bar) Constr. rmsd 3.01362e+02 -5.77280e+01 1.88347e-04 DD step 27059499 load imb.: force 21.5% Step Time Lambda 27059500 541190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95501e+03 1.24403e+04 3.17426e+01 6.10476e+01 -9.10155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52806e+04 -1.52782e+04 -1.26086e+05 3.13312e+04 -9.47549e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 -6.74922e+00 2.03312e-04 DD step 27059999 load imb.: force 16.9% Step Time Lambda 27060000 541200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13876e+03 1.22883e+04 3.38827e+01 7.17907e+01 -9.08876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49209e+04 -1.53838e+04 -1.25660e+05 3.17847e+04 -9.38748e+04 Temperature Pressure (bar) Constr. rmsd 3.04036e+02 4.10120e+00 2.08403e-04 DD step 27060499 load imb.: force 17.8% Step Time Lambda 27060500 541210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15069e+03 1.22356e+04 2.86328e+01 6.31983e+01 -9.14153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44285e+04 -1.51490e+04 -1.25515e+05 3.13360e+04 -9.41788e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 -4.25106e+01 1.95148e-04 DD step 27060999 load imb.: force 25.4% Step Time Lambda 27061000 541220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11806e+03 1.19703e+04 3.47744e+01 4.46828e+01 -9.13734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46191e+04 -1.52893e+04 -1.26114e+05 3.10374e+04 -9.50766e+04 Temperature Pressure (bar) Constr. rmsd 2.96887e+02 4.75943e+01 1.90744e-04 DD step 27061499 load imb.: force 24.1% Step Time Lambda 27061500 541230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04486e+03 1.22482e+04 2.11633e+01 6.01859e+01 -9.07801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50253e+04 -1.52440e+04 -1.25675e+05 3.09483e+04 -9.47268e+04 Temperature Pressure (bar) Constr. rmsd 2.96035e+02 1.33159e+01 1.93679e-04 DD step 27061999 load imb.: force 17.9% Step Time Lambda 27062000 541240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03000e+03 1.20775e+04 3.34405e+01 7.69405e+01 -9.05258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47047e+04 -1.52005e+04 -1.25213e+05 3.13000e+04 -9.39131e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 5.29081e+01 1.86803e-04 DD step 27062499 load imb.: force 19.1% Step Time Lambda 27062500 541250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00738e+03 1.22189e+04 3.41763e+01 6.00831e+01 -9.12249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44690e+04 -1.53371e+04 -1.25710e+05 3.11590e+04 -9.45515e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 -2.40877e+01 2.14258e-04 DD step 27062999 load imb.: force 17.9% Step Time Lambda 27063000 541260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03364e+03 1.21789e+04 2.86018e+01 5.57700e+01 -9.14437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48848e+04 -1.51367e+04 -1.26168e+05 3.11209e+04 -9.50474e+04 Temperature Pressure (bar) Constr. rmsd 2.97687e+02 7.96738e+01 2.00915e-04 DD step 27063499 load imb.: force 21.1% Step Time Lambda 27063500 541270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12054e+03 1.24216e+04 3.19838e+01 6.51732e+01 -9.10401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47566e+04 -1.53016e+04 -1.25459e+05 3.16722e+04 -9.37869e+04 Temperature Pressure (bar) Constr. rmsd 3.02960e+02 2.68586e+01 1.99106e-04 DD step 27063999 load imb.: force 18.4% Step Time Lambda 27064000 541280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11820e+03 1.20833e+04 1.79501e+01 3.97174e+01 -9.16933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45277e+04 -1.51796e+04 -1.26141e+05 3.13394e+04 -9.48020e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 -1.17671e+02 1.92782e-04 DD step 27064499 load imb.: force 21.4% Step Time Lambda 27064500 541290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87082e+03 1.24215e+04 2.82093e+01 5.14869e+01 -9.10205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44892e+04 -1.51957e+04 -1.25333e+05 3.09843e+04 -9.43490e+04 Temperature Pressure (bar) Constr. rmsd 2.96380e+02 -2.19788e+01 1.90689e-04 DD step 27064999 load imb.: force 25.8% Step Time Lambda 27065000 541300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07815e+03 1.22821e+04 2.46204e+01 6.87489e+01 -9.06964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51708e+04 -1.54078e+04 -1.25821e+05 3.11507e+04 -9.46706e+04 Temperature Pressure (bar) Constr. rmsd 2.97971e+02 -1.00223e+02 1.99960e-04 DD step 27065499 load imb.: force 21.0% Step Time Lambda 27065500 541310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23920e+03 1.19463e+04 2.25004e+01 5.86166e+01 -9.12731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48248e+04 -1.52034e+04 -1.26035e+05 3.17610e+04 -9.42736e+04 Temperature Pressure (bar) Constr. rmsd 3.03809e+02 1.40183e+01 2.12103e-04 DD step 27065999 load imb.: force 21.1% Step Time Lambda 27066000 541320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11597e+03 1.24884e+04 2.75807e+01 5.76772e+01 -9.11693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48063e+04 -1.53476e+04 -1.25634e+05 3.12948e+04 -9.43388e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 6.50102e+01 1.91082e-04 DD step 27066499 load imb.: force 22.4% Step Time Lambda 27066500 541330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95299e+03 1.22406e+04 2.25529e+01 8.25921e+01 -9.07710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50718e+04 -1.52737e+04 -1.25818e+05 3.10468e+04 -9.47711e+04 Temperature Pressure (bar) Constr. rmsd 2.96977e+02 7.96593e+01 1.91778e-04 DD step 27066999 load imb.: force 24.4% Step Time Lambda 27067000 541340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97028e+03 1.24855e+04 1.43109e+01 5.86149e+01 -9.07086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50315e+04 -1.53309e+04 -1.25542e+05 3.17074e+04 -9.38349e+04 Temperature Pressure (bar) Constr. rmsd 3.03297e+02 -2.54531e+01 1.93029e-04 DD step 27067499 load imb.: force 19.7% Step Time Lambda 27067500 541350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27003e+03 1.21510e+04 2.93954e+01 4.61911e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47613e+04 -1.52283e+04 -1.25609e+05 3.17952e+04 -9.38140e+04 Temperature Pressure (bar) Constr. rmsd 3.04137e+02 -2.74122e+01 1.93347e-04 DD step 27067999 load imb.: force 17.6% Step Time Lambda 27068000 541360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92933e+03 1.25653e+04 2.80491e+01 7.91859e+01 -9.17536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48159e+04 -1.53012e+04 -1.26269e+05 3.15772e+04 -9.46916e+04 Temperature Pressure (bar) Constr. rmsd 3.02051e+02 -4.52855e+01 1.98539e-04 DD step 27068499 load imb.: force 20.8% Step Time Lambda 27068500 541370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11670e+03 1.20766e+04 3.16133e+01 6.52640e+01 -9.12526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47502e+04 -1.53326e+04 -1.26045e+05 3.17662e+04 -9.42789e+04 Temperature Pressure (bar) Constr. rmsd 3.03859e+02 3.52997e+01 2.05067e-04 DD step 27068999 load imb.: force 23.9% Step Time Lambda 27069000 541380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14576e+03 1.21856e+04 2.63274e+01 4.73156e+01 -9.08711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43315e+04 -1.52809e+04 -1.25078e+05 3.09337e+04 -9.41447e+04 Temperature Pressure (bar) Constr. rmsd 2.95896e+02 -5.23612e+01 1.98561e-04 DD step 27069499 load imb.: force 18.1% Step Time Lambda 27069500 541390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05477e+03 1.23296e+04 2.38142e+01 5.18870e+01 -9.15621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45003e+04 -1.52374e+04 -1.25840e+05 3.17476e+04 -9.40922e+04 Temperature Pressure (bar) Constr. rmsd 3.03681e+02 -6.83326e+01 1.82918e-04 DD step 27069999 load imb.: force 20.1% Step Time Lambda 27070000 541400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15551e+03 1.21214e+04 3.55951e+01 8.36046e+01 -9.10750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46611e+04 -1.52926e+04 -1.25633e+05 3.14235e+04 -9.42090e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 6.19525e+01 1.98165e-04 DD step 27070499 load imb.: force 20.7% Step Time Lambda 27070500 541410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91621e+03 1.21171e+04 5.99742e+01 5.36470e+01 -9.13942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39890e+04 -1.52255e+04 -1.25462e+05 3.14408e+04 -9.40208e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 3.03689e+00 2.02501e-04 DD step 27070999 load imb.: force 22.3% Step Time Lambda 27071000 541420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94814e+03 1.22404e+04 3.26069e+01 6.02256e+01 -9.11223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48876e+04 -1.52014e+04 -1.25930e+05 3.11686e+04 -9.47614e+04 Temperature Pressure (bar) Constr. rmsd 2.98143e+02 1.01560e+02 2.16462e-04 DD step 27071499 load imb.: force 21.4% Step Time Lambda 27071500 541430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93860e+03 1.20690e+04 2.87717e+01 5.15811e+01 -9.11930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45518e+04 -1.51196e+04 -1.25776e+05 3.16698e+04 -9.41065e+04 Temperature Pressure (bar) Constr. rmsd 3.02937e+02 -1.46576e+00 2.07160e-04 DD step 27071999 load imb.: force 18.7% Step Time Lambda 27072000 541440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96028e+03 1.21733e+04 3.18924e+01 6.39155e+01 -9.12826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44623e+04 -1.51925e+04 -1.25708e+05 3.16786e+04 -9.40293e+04 Temperature Pressure (bar) Constr. rmsd 3.03022e+02 -2.36539e+01 1.93144e-04 DD step 27072499 load imb.: force 20.1% Step Time Lambda 27072500 541450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08560e+03 1.20470e+04 2.73042e+01 3.88472e+01 -9.12901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.51666e+04 -1.25620e+05 3.14651e+04 -9.41545e+04 Temperature Pressure (bar) Constr. rmsd 3.00979e+02 6.85208e+01 1.85104e-04 DD step 27072999 load imb.: force 20.0% Step Time Lambda 27073000 541460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03399e+03 1.22649e+04 3.06519e+01 4.91408e+01 -9.14745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49536e+04 -1.50543e+04 -1.26104e+05 3.16170e+04 -9.44867e+04 Temperature Pressure (bar) Constr. rmsd 3.02432e+02 6.40736e+00 2.11664e-04 DD step 27073499 load imb.: force 22.8% Step Time Lambda 27073500 541470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00991e+03 1.18752e+04 3.47406e+01 6.02031e+01 -9.10587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46513e+04 -1.51844e+04 -1.25914e+05 3.12160e+04 -9.46983e+04 Temperature Pressure (bar) Constr. rmsd 2.98596e+02 -8.44953e+01 1.94935e-04 DD step 27073999 load imb.: force 22.3% Step Time Lambda 27074000 541480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07088e+03 1.21788e+04 3.11672e+01 4.96558e+01 -9.10412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50023e+04 -1.52920e+04 -1.26005e+05 3.18096e+04 -9.41954e+04 Temperature Pressure (bar) Constr. rmsd 3.04274e+02 7.71115e+01 2.08331e-04 DD step 27074499 load imb.: force 19.8% Step Time Lambda 27074500 541490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93069e+03 1.22092e+04 2.51037e+01 5.34408e+01 -9.08883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49830e+04 -1.52034e+04 -1.25856e+05 3.11686e+04 -9.46875e+04 Temperature Pressure (bar) Constr. rmsd 2.98143e+02 -9.31526e+01 1.90970e-04 DD step 27074999 load imb.: force 22.0% Step Time Lambda 27075000 541500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07834e+03 1.21787e+04 2.45301e+01 5.48127e+01 -9.16583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49020e+04 -1.52455e+04 -1.26469e+05 3.08578e+04 -9.56116e+04 Temperature Pressure (bar) Constr. rmsd 2.95170e+02 -4.61001e+01 1.94276e-04 DD step 27075499 load imb.: force 19.4% Step Time Lambda 27075500 541510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00429e+03 1.22396e+04 2.12850e+01 5.02957e+01 -9.09806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49365e+04 -1.52748e+04 -1.25876e+05 3.17313e+04 -9.41451e+04 Temperature Pressure (bar) Constr. rmsd 3.03525e+02 8.33305e+00 2.02185e-04 DD step 27075999 load imb.: force 18.3% Step Time Lambda 27076000 541520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23079e+03 1.19709e+04 2.96638e+01 6.02603e+01 -9.11238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39636e+04 -1.52150e+04 -1.25011e+05 3.11723e+04 -9.38385e+04 Temperature Pressure (bar) Constr. rmsd 2.98178e+02 -5.77555e+01 1.86146e-04 DD step 27076499 load imb.: force 22.7% Step Time Lambda 27076500 541530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27252e+03 1.19497e+04 1.61658e+01 4.76210e+01 -9.12456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45099e+04 -1.52128e+04 -1.25682e+05 3.15093e+04 -9.41730e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 -3.72486e+01 2.02050e-04 DD step 27076999 load imb.: force 19.3% Step Time Lambda 27077000 541540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25494e+03 1.21758e+04 2.95114e+01 7.87276e+01 -9.09583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52517e+04 -1.53730e+04 -1.26044e+05 3.11008e+04 -9.49432e+04 Temperature Pressure (bar) Constr. rmsd 2.97494e+02 3.89743e+01 1.89780e-04 DD step 27077499 load imb.: force 19.9% Step Time Lambda 27077500 541550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91110e+03 1.22562e+04 3.47394e+01 5.25933e+01 -9.12095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46532e+04 -1.52157e+04 -1.25824e+05 3.18593e+04 -9.39645e+04 Temperature Pressure (bar) Constr. rmsd 3.04749e+02 4.17564e+01 1.99960e-04 DD step 27077999 load imb.: force 19.8% Step Time Lambda 27078000 541560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20232e+03 1.22168e+04 3.62069e+01 5.80912e+01 -9.14806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40058e+04 -1.52930e+04 -1.25266e+05 3.13158e+04 -9.39501e+04 Temperature Pressure (bar) Constr. rmsd 2.99551e+02 -2.11666e+01 2.00102e-04 DD step 27078499 load imb.: force 20.5% Step Time Lambda 27078500 541570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07861e+03 1.18324e+04 4.52282e+01 5.10293e+01 -9.09807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43417e+04 -1.52215e+04 -1.25537e+05 3.15853e+04 -9.39512e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 4.19730e+00 2.00168e-04 DD step 27078999 load imb.: force 21.2% Step Time Lambda 27079000 541580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02691e+03 1.22180e+04 2.81549e+01 5.29202e+01 -9.09983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51250e+04 -1.52200e+04 -1.26017e+05 3.12900e+04 -9.47273e+04 Temperature Pressure (bar) Constr. rmsd 2.99304e+02 -3.82477e+01 2.01891e-04 DD step 27079499 load imb.: force 18.9% Step Time Lambda 27079500 541590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01200e+03 1.19311e+04 2.83354e+01 4.87952e+01 -9.03303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47632e+04 -1.53099e+04 -1.25383e+05 3.15390e+04 -9.38441e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 1.98431e+01 1.95720e-04 DD step 27079999 load imb.: force 19.4% Step Time Lambda 27080000 541600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20960e+03 1.19616e+04 3.73244e+01 7.13135e+01 -9.06052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42783e+04 -1.51314e+04 -1.24735e+05 3.13936e+04 -9.33415e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 8.13502e+01 2.05309e-04 DD step 27080499 load imb.: force 18.7% Step Time Lambda 27080500 541610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21539e+03 1.22848e+04 3.10570e+01 3.65967e+01 -9.13713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44873e+04 -1.53420e+04 -1.25633e+05 3.18145e+04 -9.38182e+04 Temperature Pressure (bar) Constr. rmsd 3.04321e+02 2.46669e+01 2.04613e-04 DD step 27080999 load imb.: force 20.1% Step Time Lambda 27081000 541620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20030e+03 1.21290e+04 2.65432e+01 3.75619e+01 -9.07152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50594e+04 -1.52884e+04 -1.25670e+05 3.16033e+04 -9.40662e+04 Temperature Pressure (bar) Constr. rmsd 3.02301e+02 5.32504e+01 1.98966e-04 DD step 27081499 load imb.: force 20.2% Step Time Lambda 27081500 541630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99458e+03 1.20837e+04 2.09017e+01 5.30762e+01 -9.10387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46882e+04 -1.52782e+04 -1.25853e+05 3.14596e+04 -9.43932e+04 Temperature Pressure (bar) Constr. rmsd 3.00927e+02 -3.99033e+01 1.98786e-04 DD step 27081999 load imb.: force 17.4% Step Time Lambda 27082000 541640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24858e+03 1.21629e+04 3.39605e+01 7.17319e+01 -9.12520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46013e+04 -1.52585e+04 -1.25595e+05 3.15834e+04 -9.40112e+04 Temperature Pressure (bar) Constr. rmsd 3.02110e+02 5.23372e+01 1.94581e-04 DD step 27082499 load imb.: force 19.5% Step Time Lambda 27082500 541650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16821e+03 1.21835e+04 4.13048e+01 7.31012e+01 -9.07268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46294e+04 -1.53141e+04 -1.25204e+05 3.13131e+04 -9.38911e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 -7.12007e+01 1.93822e-04 DD step 27082999 load imb.: force 18.9% Step Time Lambda 27083000 541660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20111e+03 1.20240e+04 5.42690e+01 6.49333e+01 -9.10744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42745e+04 -1.51982e+04 -1.25203e+05 3.16718e+04 -9.35309e+04 Temperature Pressure (bar) Constr. rmsd 3.02956e+02 -1.38838e+01 2.02273e-04 DD step 27083499 load imb.: force 20.9% Step Time Lambda 27083500 541670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10763e+03 1.20778e+04 9.03321e+00 5.78165e+01 -9.11247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37882e+04 -1.51727e+04 -1.24833e+05 3.17357e+04 -9.30976e+04 Temperature Pressure (bar) Constr. rmsd 3.03568e+02 -8.09902e+01 2.02823e-04 DD step 27083999 load imb.: force 20.3% Step Time Lambda 27084000 541680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13878e+03 1.25080e+04 2.64524e+01 4.85892e+01 -9.13380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49647e+04 -1.53162e+04 -1.25897e+05 3.13553e+04 -9.45418e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 4.13199e+00 1.92325e-04 DD step 27084499 load imb.: force 22.6% Step Time Lambda 27084500 541690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89638e+03 1.22005e+04 2.82504e+01 6.93937e+01 -9.12068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52278e+04 -1.51971e+04 -1.26437e+05 3.10787e+04 -9.53584e+04 Temperature Pressure (bar) Constr. rmsd 2.97283e+02 -5.40732e-01 1.93375e-04 DD step 27084999 load imb.: force 19.0% Step Time Lambda 27085000 541700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17597e+03 1.21302e+04 1.46203e+01 7.55916e+01 -9.04192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51487e+04 -1.50899e+04 -1.25261e+05 3.11073e+04 -9.41540e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 4.70588e+01 1.98815e-04 DD step 27085499 load imb.: force 20.0% Step Time Lambda 27085500 541710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16079e+03 1.19804e+04 2.11064e+01 6.23651e+01 -9.11398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49413e+04 -1.52306e+04 -1.26087e+05 3.10335e+04 -9.50535e+04 Temperature Pressure (bar) Constr. rmsd 2.96851e+02 8.37139e+01 2.03885e-04 DD step 27085999 load imb.: force 22.5% Step Time Lambda 27086000 541720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99805e+03 1.25074e+04 2.71350e+01 5.73311e+01 -9.08863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56985e+04 -1.54524e+04 -1.26447e+05 3.13257e+04 -9.51216e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 -1.58318e+01 2.06068e-04 DD step 27086499 load imb.: force 17.9% Step Time Lambda 27086500 541730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02159e+03 1.19394e+04 3.51065e+01 5.94865e+01 -9.10265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41452e+04 -1.51964e+04 -1.25313e+05 3.11995e+04 -9.41130e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 -3.45071e+01 2.02501e-04 DD step 27086999 load imb.: force 22.5% Step Time Lambda 27087000 541740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97015e+03 1.19931e+04 2.37327e+01 4.68810e+01 -9.12977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44484e+04 -1.51663e+04 -1.25879e+05 3.14087e+04 -9.44698e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 1.89644e+01 1.96776e-04 DD step 27087499 load imb.: force 20.0% Step Time Lambda 27087500 541750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36257e+03 1.22859e+04 2.87633e+01 6.32996e+01 -9.12643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44631e+04 -1.52875e+04 -1.25274e+05 3.14061e+04 -9.38683e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 1.49678e+01 1.89701e-04 DD step 27087999 load imb.: force 20.4% Step Time Lambda 27088000 541760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15158e+03 1.20221e+04 3.29624e+01 5.63842e+01 -9.12336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45839e+04 -1.52315e+04 -1.25786e+05 3.12462e+04 -9.45397e+04 Temperature Pressure (bar) Constr. rmsd 2.98885e+02 -2.95056e+01 1.96125e-04 DD step 27088499 load imb.: force 23.2% Step Time Lambda 27088500 541770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19366e+03 1.23888e+04 3.13961e+01 7.40563e+01 -9.10448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50672e+04 -1.53657e+04 -1.25790e+05 3.14073e+04 -9.43826e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 2.34782e+01 1.92145e-04 DD step 27088999 load imb.: force 20.3% Step Time Lambda 27089000 541780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10165e+03 1.21577e+04 2.07871e+01 6.63795e+01 -9.07061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47524e+04 -1.52689e+04 -1.25381e+05 3.12914e+04 -9.40895e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 -3.75056e+01 1.97155e-04 DD step 27089499 load imb.: force 21.6% Step Time Lambda 27089500 541790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94800e+03 1.24101e+04 3.71848e+01 5.81974e+01 -9.09862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54409e+04 -1.53810e+04 -1.26355e+05 3.18123e+04 -9.45423e+04 Temperature Pressure (bar) Constr. rmsd 3.04300e+02 -1.24145e+01 1.99921e-04 DD step 27089999 load imb.: force 17.5% Step Time Lambda 27090000 541800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32512e+03 1.21701e+04 2.00961e+01 7.43759e+01 -9.12526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48073e+04 -1.53224e+04 -1.25793e+05 3.12882e+04 -9.45044e+04 Temperature Pressure (bar) Constr. rmsd 2.99287e+02 4.75438e+01 1.94053e-04 DD step 27090499 load imb.: force 17.8% Step Time Lambda 27090500 541810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90216e+03 1.22251e+04 2.55560e+01 5.69246e+01 -9.09445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48814e+04 -1.52538e+04 -1.25870e+05 3.10424e+04 -9.48276e+04 Temperature Pressure (bar) Constr. rmsd 2.96935e+02 -3.58530e+01 1.90615e-04 DD step 27090999 load imb.: force 19.3% Step Time Lambda 27091000 541820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96740e+03 1.23399e+04 3.14272e+01 8.36350e+01 -9.09702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50861e+04 -1.52678e+04 -1.25902e+05 3.15403e+04 -9.43615e+04 Temperature Pressure (bar) Constr. rmsd 3.01698e+02 -5.50832e+01 1.99867e-04 DD step 27091499 load imb.: force 21.5% Step Time Lambda 27091500 541830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88171e+03 1.21172e+04 3.39335e+01 8.70756e+01 -9.07024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47021e+04 -1.51439e+04 -1.25428e+05 3.14092e+04 -9.40193e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 7.71632e-01 1.76289e-04 DD step 27091999 load imb.: force 22.3% Step Time Lambda 27092000 541840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98018e+03 1.24595e+04 3.09875e+01 6.69778e+01 -9.09927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52168e+04 -1.52139e+04 -1.25886e+05 3.09745e+04 -9.49113e+04 Temperature Pressure (bar) Constr. rmsd 2.96286e+02 -1.18447e+01 2.01338e-04 DD step 27092499 load imb.: force 23.1% Step Time Lambda 27092500 541850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95106e+03 1.20923e+04 3.33894e+01 5.80481e+01 -9.12625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43604e+04 -1.49280e+04 -1.25416e+05 3.11735e+04 -9.42425e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 -1.09021e+02 2.00847e-04 DD step 27092999 load imb.: force 22.3% Step Time Lambda 27093000 541860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84085e+03 1.22793e+04 2.52358e+01 6.80669e+01 -9.05889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51518e+04 -1.52203e+04 -1.25748e+05 3.13131e+04 -9.44345e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 -3.40313e+01 2.00748e-04 DD step 27093499 load imb.: force 21.4% Step Time Lambda 27093500 541870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96069e+03 1.20831e+04 3.07563e+01 4.90088e+01 -9.07280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48768e+04 -1.52334e+04 -1.25715e+05 3.16387e+04 -9.40758e+04 Temperature Pressure (bar) Constr. rmsd 3.02640e+02 1.32147e+02 1.98783e-04 DD step 27093999 load imb.: force 19.2% Step Time Lambda 27094000 541880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18463e+03 1.22649e+04 2.64285e+01 6.00058e+01 -9.13995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46961e+04 -1.52219e+04 -1.25782e+05 3.14033e+04 -9.43783e+04 Temperature Pressure (bar) Constr. rmsd 3.00388e+02 -4.72231e+01 1.93120e-04 DD step 27094499 load imb.: force 21.2% Step Time Lambda 27094500 541890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19778e+03 1.22376e+04 3.08154e+01 7.03968e+01 -9.17120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48842e+04 -1.53560e+04 -1.26416e+05 3.13436e+04 -9.50720e+04 Temperature Pressure (bar) Constr. rmsd 2.99817e+02 3.70987e+01 1.95967e-04 DD step 27094999 load imb.: force 18.6% Step Time Lambda 27095000 541900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04411e+03 1.23470e+04 2.16256e+01 5.92251e+01 -9.09637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53610e+04 -1.54350e+04 -1.26288e+05 3.16715e+04 -9.46163e+04 Temperature Pressure (bar) Constr. rmsd 3.02953e+02 9.78903e+01 1.96363e-04 DD step 27095499 load imb.: force 20.5% Step Time Lambda 27095500 541910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11282e+03 1.24142e+04 2.42238e+01 7.12206e+01 -9.04789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57645e+04 -1.53857e+04 -1.26007e+05 3.18065e+04 -9.42001e+04 Temperature Pressure (bar) Constr. rmsd 3.04245e+02 5.23157e+01 1.88616e-04 DD step 27095999 load imb.: force 20.7% Step Time Lambda 27096000 541920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98505e+03 1.20153e+04 1.96118e+01 7.08642e+01 -9.10823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49548e+04 -1.50187e+04 -1.25965e+05 3.20726e+04 -9.38924e+04 Temperature Pressure (bar) Constr. rmsd 3.06790e+02 6.00743e+01 2.07264e-04 DD step 27096499 load imb.: force 21.1% Step Time Lambda 27096500 541930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86668e+03 1.22964e+04 3.42816e+01 7.78559e+01 -9.09642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47643e+04 -1.52133e+04 -1.25667e+05 3.13770e+04 -9.42896e+04 Temperature Pressure (bar) Constr. rmsd 3.00136e+02 3.42274e+01 1.95280e-04 DD step 27096999 load imb.: force 21.5% Step Time Lambda 27097000 541940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98881e+03 1.22013e+04 2.88914e+01 5.76072e+01 -9.14425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43764e+04 -1.50968e+04 -1.25639e+05 3.07491e+04 -9.48900e+04 Temperature Pressure (bar) Constr. rmsd 2.94130e+02 1.14791e+01 1.89178e-04 DD step 27097499 load imb.: force 20.2% Step Time Lambda 27097500 541950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92615e+03 1.21419e+04 3.07265e+01 5.76600e+01 -9.12200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46869e+04 -1.52043e+04 -1.25955e+05 3.19348e+04 -9.40199e+04 Temperature Pressure (bar) Constr. rmsd 3.05472e+02 5.53881e+01 2.03123e-04 DD step 27097999 load imb.: force 21.9% Step Time Lambda 27098000 541960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97610e+03 1.22663e+04 3.09977e+01 5.93282e+01 -9.10708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46582e+04 -1.51997e+04 -1.25596e+05 3.14292e+04 -9.41669e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 -6.04579e+01 1.88234e-04 DD step 27098499 load imb.: force 20.1% Step Time Lambda 27098500 541970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94521e+03 1.22666e+04 1.70051e+01 7.14982e+01 -9.12290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43789e+04 -1.51243e+04 -1.25432e+05 3.09078e+04 -9.45241e+04 Temperature Pressure (bar) Constr. rmsd 2.95648e+02 -5.08718e+01 2.03749e-04 DD step 27098999 load imb.: force 19.5% Step Time Lambda 27099000 541980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05048e+03 1.22293e+04 2.08012e+01 6.38204e+01 -9.06452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46838e+04 -1.52080e+04 -1.25173e+05 3.15239e+04 -9.36488e+04 Temperature Pressure (bar) Constr. rmsd 3.01542e+02 1.36191e+01 2.05318e-04 DD step 27099499 load imb.: force 20.0% Step Time Lambda 27099500 541990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04669e+03 1.21227e+04 2.95343e+01 5.25119e+01 -9.12416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43284e+04 -1.52312e+04 -1.25550e+05 3.12927e+04 -9.42570e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 2.53855e+00 1.94032e-04 DD step 27099999 load imb.: force 21.1% Step Time Lambda 27100000 542000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21785e+03 1.23383e+04 3.18354e+01 4.06502e+01 -9.13420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45088e+04 -1.52323e+04 -1.25455e+05 3.14728e+04 -9.39817e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 -4.46555e+01 1.98397e-04 DD step 27100499 load imb.: force 20.2% Step Time Lambda 27100500 542010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98219e+03 1.22020e+04 1.43305e+01 5.59024e+01 -9.16008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45903e+04 -1.52517e+04 -1.26188e+05 3.12270e+04 -9.49614e+04 Temperature Pressure (bar) Constr. rmsd 2.98701e+02 5.08534e+00 2.00208e-04 DD step 27100999 load imb.: force 19.2% Step Time Lambda 27101000 542020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04327e+03 1.22134e+04 3.39547e+01 7.01235e+01 -9.10415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53245e+04 -1.51266e+04 -1.26132e+05 3.15360e+04 -9.45958e+04 Temperature Pressure (bar) Constr. rmsd 3.01658e+02 -3.91752e+01 1.95365e-04 DD step 27101499 load imb.: force 20.1% Step Time Lambda 27101500 542030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16379e+03 1.23761e+04 3.46122e+01 5.99015e+01 -9.12936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55352e+04 -1.53051e+04 -1.26499e+05 3.11015e+04 -9.53980e+04 Temperature Pressure (bar) Constr. rmsd 2.97501e+02 -3.38266e+01 1.89746e-04 DD step 27101999 load imb.: force 19.8% Step Time Lambda 27102000 542040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94416e+03 1.22237e+04 3.12059e+01 7.11147e+01 -9.14052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50038e+04 -1.51637e+04 -1.26303e+05 3.13253e+04 -9.49773e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 5.72191e+00 1.95305e-04 DD step 27102499 load imb.: force 18.5% Step Time Lambda 27102500 542050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88985e+03 1.21770e+04 3.77366e+01 5.63605e+01 -9.10569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48019e+04 -1.52761e+04 -1.25974e+05 3.09819e+04 -9.49920e+04 Temperature Pressure (bar) Constr. rmsd 2.96357e+02 -6.22913e+01 1.92624e-04 DD step 27102999 load imb.: force 17.3% Step Time Lambda 27103000 542060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20608e+03 1.23178e+04 4.42209e+01 7.43135e+01 -9.12438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53310e+04 -1.53770e+04 -1.26310e+05 3.10402e+04 -9.52693e+04 Temperature Pressure (bar) Constr. rmsd 2.96915e+02 4.04187e+01 1.96367e-04 DD step 27103499 load imb.: force 19.8% Step Time Lambda 27103500 542070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21637e+03 1.20096e+04 2.77076e+01 3.74641e+01 -9.12098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47025e+04 -1.53147e+04 -1.25936e+05 3.13464e+04 -9.45894e+04 Temperature Pressure (bar) Constr. rmsd 2.99844e+02 -4.25990e+01 1.91726e-04 DD step 27103999 load imb.: force 23.1% Step Time Lambda 27104000 542080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95160e+03 1.21086e+04 2.16975e+01 6.13348e+01 -9.10709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49461e+04 -1.51071e+04 -1.25981e+05 3.12918e+04 -9.46890e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 4.98328e+01 1.99132e-04 DD step 27104499 load imb.: force 21.6% Step Time Lambda 27104500 542090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07659e+03 1.21991e+04 4.05622e+01 5.46834e+01 -9.15010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47644e+04 -1.51353e+04 -1.26030e+05 3.15214e+04 -9.45083e+04 Temperature Pressure (bar) Constr. rmsd 3.01517e+02 -3.10536e+01 2.11376e-04 DD step 27104999 load imb.: force 20.1% Step Time Lambda 27105000 542100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03202e+03 1.24975e+04 4.71196e+01 8.18762e+01 -9.14213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53648e+04 -1.53360e+04 -1.26464e+05 3.16120e+04 -9.48516e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 2.33836e+01 1.93877e-04 DD step 27105499 load imb.: force 23.1% Step Time Lambda 27105500 542110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90379e+03 1.22973e+04 4.04536e+01 5.01234e+01 -9.09734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46959e+04 -1.53414e+04 -1.25719e+05 3.09105e+04 -9.48084e+04 Temperature Pressure (bar) Constr. rmsd 2.95674e+02 -8.07552e+01 1.87415e-04 DD step 27105999 load imb.: force 18.6% Step Time Lambda 27106000 542120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12163e+03 1.22022e+04 4.14882e+01 5.35291e+01 -9.11869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49844e+04 -1.53236e+04 -1.26076e+05 3.15201e+04 -9.45559e+04 Temperature Pressure (bar) Constr. rmsd 3.01505e+02 4.41948e+01 1.96918e-04 DD step 27106499 load imb.: force 20.1% Step Time Lambda 27106500 542130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11278e+03 1.21884e+04 2.28349e+01 5.41910e+01 -9.16935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46761e+04 -1.52281e+04 -1.26219e+05 3.12211e+04 -9.49984e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 6.81513e+01 1.83433e-04 DD step 27106999 load imb.: force 21.8% Step Time Lambda 27107000 542140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07616e+03 1.22424e+04 3.74289e+01 7.36888e+01 -9.16135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46823e+04 -1.52898e+04 -1.26156e+05 3.12977e+04 -9.48583e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 -3.74329e-01 1.98957e-04 DD step 27107499 load imb.: force 16.7% Step Time Lambda 27107500 542150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93972e+03 1.22546e+04 2.69706e+01 8.37283e+01 -9.07280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43293e+04 -1.52615e+04 -1.25014e+05 3.13284e+04 -9.36853e+04 Temperature Pressure (bar) Constr. rmsd 2.99671e+02 6.93452e+01 1.93337e-04 DD step 27107999 load imb.: force 18.8% Step Time Lambda 27108000 542160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03617e+03 1.23969e+04 2.61136e+01 9.14817e+01 -9.06786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49404e+04 -1.53059e+04 -1.25374e+05 3.14496e+04 -9.39245e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 1.28168e+01 1.93197e-04 DD step 27108499 load imb.: force 18.7% Step Time Lambda 27108500 542170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92033e+03 1.20292e+04 1.92815e+01 5.64294e+01 -9.09840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45849e+04 -1.51126e+04 -1.25656e+05 3.15204e+04 -9.41359e+04 Temperature Pressure (bar) Constr. rmsd 3.01508e+02 5.75633e+01 1.89881e-04 DD step 27108999 load imb.: force 19.7% Step Time Lambda 27109000 542180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01501e+03 1.20801e+04 4.21145e+01 5.65018e+01 -9.13464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50427e+04 -1.52407e+04 -1.26436e+05 3.19902e+04 -9.44458e+04 Temperature Pressure (bar) Constr. rmsd 3.06002e+02 5.33301e+01 1.97617e-04 DD step 27109499 load imb.: force 25.3% Step Time Lambda 27109500 542190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08135e+03 1.21214e+04 3.06492e+01 7.70774e+01 -9.10530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43267e+04 -1.52571e+04 -1.25326e+05 3.15548e+04 -9.37717e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 -1.04831e+02 1.95039e-04 DD step 27109999 load imb.: force 19.7% Step Time Lambda 27110000 542200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10978e+03 1.22731e+04 1.78030e+01 4.65653e+01 -9.20107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45170e+04 -1.52336e+04 -1.26314e+05 3.20206e+04 -9.42935e+04 Temperature Pressure (bar) Constr. rmsd 3.06293e+02 -8.55671e+01 1.98986e-04 DD step 27110499 load imb.: force 20.6% Step Time Lambda 27110500 542210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98427e+03 1.20156e+04 2.16873e+01 6.18784e+01 -9.12896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46176e+04 -1.51431e+04 -1.25967e+05 3.12154e+04 -9.47514e+04 Temperature Pressure (bar) Constr. rmsd 2.98590e+02 8.90581e+00 1.93651e-04 DD step 27110999 load imb.: force 17.6% Step Time Lambda 27111000 542220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03178e+03 1.24278e+04 1.68648e+01 6.39642e+01 -9.17138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47915e+04 -1.52467e+04 -1.26212e+05 3.12809e+04 -9.49308e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 -4.12377e+01 1.97098e-04 DD step 27111499 load imb.: force 17.3% Step Time Lambda 27111500 542230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20313e+03 1.20670e+04 1.92369e+01 5.08659e+01 -9.10183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43437e+04 -1.51654e+04 -1.25187e+05 3.16029e+04 -9.35843e+04 Temperature Pressure (bar) Constr. rmsd 3.02297e+02 2.90074e+01 1.92876e-04 DD step 27111999 load imb.: force 17.0% Step Time Lambda 27112000 542240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93319e+03 1.25201e+04 3.34733e+01 7.51036e+01 -9.17433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54256e+04 -1.53175e+04 -1.26925e+05 3.12781e+04 -9.56465e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 3.89347e+01 2.15108e-04 DD step 27112499 load imb.: force 21.3% Step Time Lambda 27112500 542250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04834e+03 1.22394e+04 3.80002e+01 7.07051e+01 -9.15146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53936e+04 -1.53530e+04 -1.26865e+05 3.10473e+04 -9.58175e+04 Temperature Pressure (bar) Constr. rmsd 2.96983e+02 -6.47515e+01 1.90342e-04 DD step 27112999 load imb.: force 23.0% Step Time Lambda 27113000 542260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95036e+03 1.22970e+04 4.64357e+01 4.77927e+01 -9.13696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47255e+04 -1.51477e+04 -1.25901e+05 3.14306e+04 -9.44705e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 -6.59796e+01 1.93199e-04 DD step 27113499 load imb.: force 19.8% Step Time Lambda 27113500 542270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99691e+03 1.23328e+04 2.57269e+01 4.66570e+01 -9.14015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47885e+04 -1.52969e+04 -1.26085e+05 3.11718e+04 -9.49130e+04 Temperature Pressure (bar) Constr. rmsd 2.98173e+02 -4.15602e+01 2.00980e-04 DD step 27113999 load imb.: force 21.1% Step Time Lambda 27114000 542280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90382e+03 1.22996e+04 3.24535e+01 7.40567e+01 -9.15679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50849e+04 -1.54698e+04 -1.26813e+05 3.11613e+04 -9.56514e+04 Temperature Pressure (bar) Constr. rmsd 2.98073e+02 1.13139e+02 2.02103e-04 DD step 27114499 load imb.: force 19.1% Step Time Lambda 27114500 542290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06324e+03 1.23338e+04 3.60975e+01 6.50261e+01 -9.12093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43160e+04 -1.52521e+04 -1.25279e+05 3.13942e+04 -9.38850e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 -7.21676e+01 2.03450e-04 DD step 27114999 load imb.: force 21.3% Step Time Lambda 27115000 542300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05633e+03 1.24047e+04 3.66448e+01 5.94922e+01 -9.15535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48656e+04 -1.52976e+04 -1.26160e+05 3.12464e+04 -9.49132e+04 Temperature Pressure (bar) Constr. rmsd 2.98887e+02 -1.84719e+01 2.02565e-04 DD step 27115499 load imb.: force 16.9% Step Time Lambda 27115500 542310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10836e+03 1.25054e+04 2.99358e+01 5.95087e+01 -9.10778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53371e+04 -1.55056e+04 -1.26217e+05 3.13604e+04 -9.48569e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 -8.98358e+01 2.01958e-04 DD step 27115999 load imb.: force 19.3% Step Time Lambda 27116000 542320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20386e+03 1.21920e+04 3.84644e+01 7.65312e+01 -9.15289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44704e+04 -1.52391e+04 -1.25728e+05 3.19912e+04 -9.37363e+04 Temperature Pressure (bar) Constr. rmsd 3.06012e+02 2.98113e-01 1.98058e-04 DD step 27116499 load imb.: force 18.1% Step Time Lambda 27116500 542330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17161e+03 1.22297e+04 2.41981e+01 5.92122e+01 -9.09940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48721e+04 -1.52588e+04 -1.25640e+05 3.13637e+04 -9.42765e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 7.56914e+01 1.96681e-04 DD step 27116999 load imb.: force 20.6% Step Time Lambda 27117000 542340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22511e+03 1.20500e+04 1.61978e+01 5.32296e+01 -9.13892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48756e+04 -1.51931e+04 -1.26113e+05 3.12447e+04 -9.48687e+04 Temperature Pressure (bar) Constr. rmsd 2.98870e+02 5.88856e+00 1.98258e-04 DD step 27117499 load imb.: force 23.6% Step Time Lambda 27117500 542350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19383e+03 1.20994e+04 1.50887e+01 6.73183e+01 -9.08055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46223e+04 -1.52813e+04 -1.25333e+05 3.11047e+04 -9.42288e+04 Temperature Pressure (bar) Constr. rmsd 2.97531e+02 3.66015e+01 2.00005e-04 DD step 27117999 load imb.: force 21.9% Step Time Lambda 27118000 542360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99670e+03 1.23171e+04 2.33100e+01 5.41836e+01 -9.11461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53886e+04 -1.51365e+04 -1.26280e+05 3.14824e+04 -9.47975e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 -2.93879e+01 1.95716e-04 DD step 27118499 load imb.: force 20.5% Step Time Lambda 27118500 542370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05466e+03 1.21830e+04 1.97172e+01 6.14867e+01 -9.13046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43336e+04 -1.51972e+04 -1.25517e+05 3.14389e+04 -9.40777e+04 Temperature Pressure (bar) Constr. rmsd 3.00728e+02 -1.92983e+01 1.92408e-04 DD step 27118999 load imb.: force 18.9% Step Time Lambda 27119000 542380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06684e+03 1.20181e+04 2.91969e+01 5.61657e+01 -9.18487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42719e+04 -1.51544e+04 -1.26105e+05 3.17984e+04 -9.43062e+04 Temperature Pressure (bar) Constr. rmsd 3.04167e+02 2.61806e+01 1.93659e-04 DD step 27119499 load imb.: force 24.6% Step Time Lambda 27119500 542390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18448e+03 1.22035e+04 2.64784e+01 6.87038e+01 -9.15583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46095e+04 -1.53674e+04 -1.26052e+05 3.13639e+04 -9.46882e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 8.25091e+01 1.87068e-04 DD step 27119999 load imb.: force 20.3% Step Time Lambda 27120000 542400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11525e+03 1.23912e+04 2.87265e+01 7.49205e+01 -9.13117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47676e+04 -1.53480e+04 -1.25817e+05 3.11792e+04 -9.46381e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 5.80930e+00 1.99005e-04 DD step 27120499 load imb.: force 18.2% Step Time Lambda 27120500 542410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06780e+03 1.22970e+04 3.43307e+01 6.60483e+01 -9.09009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46865e+04 -1.52205e+04 -1.25343e+05 3.15356e+04 -9.38071e+04 Temperature Pressure (bar) Constr. rmsd 3.01653e+02 2.12585e+01 2.01170e-04 DD step 27120999 load imb.: force 22.4% Step Time Lambda 27121000 542420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20149e+03 1.19318e+04 4.17791e+01 5.11338e+01 -9.08191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40292e+04 -1.52314e+04 -1.24853e+05 3.12323e+04 -9.36211e+04 Temperature Pressure (bar) Constr. rmsd 2.98752e+02 -5.34034e+01 1.94440e-04 DD step 27121499 load imb.: force 22.4% Step Time Lambda 27121500 542430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92844e+03 1.22257e+04 1.88378e+01 6.75611e+01 -9.10988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49520e+04 -1.52867e+04 -1.26097e+05 3.16897e+04 -9.44071e+04 Temperature Pressure (bar) Constr. rmsd 3.03128e+02 3.63976e+01 2.06897e-04 DD step 27121999 load imb.: force 21.8% Step Time Lambda 27122000 542440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02136e+03 1.24265e+04 3.18721e+01 6.26645e+01 -9.15815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53434e+04 -1.52882e+04 -1.26671e+05 3.19624e+04 -9.47083e+04 Temperature Pressure (bar) Constr. rmsd 3.05736e+02 7.68064e+01 2.06191e-04 DD step 27122499 load imb.: force 21.1% Step Time Lambda 27122500 542450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05718e+03 1.21860e+04 2.40533e+01 4.99942e+01 -9.11572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45965e+04 -1.51508e+04 -1.25587e+05 3.15163e+04 -9.40710e+04 Temperature Pressure (bar) Constr. rmsd 3.01469e+02 -3.86817e+00 1.93623e-04 DD step 27122999 load imb.: force 21.3% Step Time Lambda 27123000 542460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97901e+03 1.22267e+04 2.47045e+01 6.43566e+01 -9.16729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49464e+04 -1.53593e+04 -1.26684e+05 3.15819e+04 -9.51019e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 -3.70961e+00 2.04868e-04 DD step 27123499 load imb.: force 21.1% Step Time Lambda 27123500 542470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00838e+03 1.25025e+04 3.33839e+01 7.10932e+01 -9.09966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49594e+04 -1.54129e+04 -1.25754e+05 3.11693e+04 -9.45843e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 -1.24219e-01 2.00429e-04 DD step 27123999 load imb.: force 19.7% Step Time Lambda 27124000 542480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00729e+03 1.24224e+04 2.26206e+01 7.30592e+01 -9.15253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51469e+04 -1.53731e+04 -1.26520e+05 3.11519e+04 -9.53680e+04 Temperature Pressure (bar) Constr. rmsd 2.97983e+02 -8.22810e+01 1.93731e-04 DD step 27124499 load imb.: force 20.5% Step Time Lambda 27124500 542490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17129e+03 1.21691e+04 4.68864e+01 7.22874e+01 -9.13903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50555e+04 -1.52760e+04 -1.26262e+05 3.12785e+04 -9.49837e+04 Temperature Pressure (bar) Constr. rmsd 2.99194e+02 -2.42003e+01 1.93844e-04 DD step 27124999 load imb.: force 19.8% Step Time Lambda 27125000 542500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10556e+03 1.22700e+04 2.60627e+01 7.62495e+01 -9.08263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48496e+04 -1.53492e+04 -1.25547e+05 3.13853e+04 -9.41619e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 8.85053e+00 1.92714e-04 DD step 27125499 load imb.: force 21.9% Step Time Lambda 27125500 542510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29739e+03 1.21081e+04 2.66074e+01 5.09779e+01 -9.13456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38944e+04 -1.51210e+04 -1.24878e+05 3.15970e+04 -9.32809e+04 Temperature Pressure (bar) Constr. rmsd 3.02241e+02 -5.75039e+01 2.00811e-04 DD step 27125999 load imb.: force 17.8% Step Time Lambda 27126000 542520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97640e+03 1.22376e+04 3.94131e+01 7.10807e+01 -9.20720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45316e+04 -1.52412e+04 -1.26520e+05 3.12675e+04 -9.52528e+04 Temperature Pressure (bar) Constr. rmsd 2.99089e+02 -9.79205e+01 1.92019e-04 DD step 27126499 load imb.: force 23.3% Step Time Lambda 27126500 542530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91046e+03 1.22086e+04 2.35476e+01 6.43169e+01 -9.09301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51745e+04 -1.52326e+04 -1.26130e+05 3.11967e+04 -9.49335e+04 Temperature Pressure (bar) Constr. rmsd 2.98412e+02 1.13638e+02 1.98693e-04 DD step 27126999 load imb.: force 25.1% Step Time Lambda 27127000 542540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09442e+03 1.21545e+04 1.94555e+01 7.33694e+01 -9.15627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50661e+04 -1.52393e+04 -1.26526e+05 3.11973e+04 -9.53291e+04 Temperature Pressure (bar) Constr. rmsd 2.98417e+02 -3.31037e+01 1.96643e-04 DD step 27127499 load imb.: force 19.7% Step Time Lambda 27127500 542550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08559e+03 1.22489e+04 2.73792e+01 7.17373e+01 -9.09391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56155e+04 -1.52926e+04 -1.26414e+05 3.10811e+04 -9.53325e+04 Temperature Pressure (bar) Constr. rmsd 2.97306e+02 -2.07056e+01 2.10675e-04 DD step 27127999 load imb.: force 21.1% Step Time Lambda 27128000 542560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03485e+03 1.23396e+04 2.68245e+01 8.05097e+01 -9.12531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49492e+04 -1.53914e+04 -1.26112e+05 3.10079e+04 -9.51040e+04 Temperature Pressure (bar) Constr. rmsd 2.96606e+02 2.45675e+00 1.94772e-04 DD step 27128499 load imb.: force 19.5% Step Time Lambda 27128500 542570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96623e+03 1.21378e+04 4.59641e+01 6.71725e+01 -9.12256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53037e+04 -1.53091e+04 -1.26621e+05 3.13948e+04 -9.52263e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 2.04229e+01 2.02552e-04 DD step 27128999 load imb.: force 16.2% Step Time Lambda 27129000 542580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17833e+03 1.22693e+04 2.43187e+01 5.86234e+01 -9.13134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44885e+04 -1.51947e+04 -1.25466e+05 3.13204e+04 -9.41456e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 -2.63036e+01 2.07638e-04 DD step 27129499 load imb.: force 16.7% Step Time Lambda 27129500 542590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16944e+03 1.22833e+04 2.39899e+01 6.53168e+01 -9.18065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47366e+04 -1.53649e+04 -1.26366e+05 3.14961e+04 -9.48700e+04 Temperature Pressure (bar) Constr. rmsd 3.01275e+02 1.15995e+01 1.94334e-04 DD step 27129999 load imb.: force 25.7% Step Time Lambda 27130000 542600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23185e+03 1.19661e+04 4.22249e+01 5.82888e+01 -9.13019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47513e+04 -1.52197e+04 -1.25974e+05 3.12174e+04 -9.47570e+04 Temperature Pressure (bar) Constr. rmsd 2.98609e+02 8.33823e+01 1.99458e-04 DD step 27130499 load imb.: force 16.5% Step Time Lambda 27130500 542610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08843e+03 1.21257e+04 3.87825e+01 4.93430e+01 -9.08358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45944e+04 -1.51793e+04 -1.25307e+05 3.05941e+04 -9.47132e+04 Temperature Pressure (bar) Constr. rmsd 2.92647e+02 -3.19020e+01 1.98223e-04 DD step 27130999 load imb.: force 22.3% Step Time Lambda 27131000 542620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02709e+03 1.22297e+04 4.90005e+01 6.15997e+01 -9.14378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44540e+04 -1.51438e+04 -1.25668e+05 3.11460e+04 -9.45222e+04 Temperature Pressure (bar) Constr. rmsd 2.97926e+02 -3.32095e+00 2.00381e-04 DD step 27131499 load imb.: force 17.2% Step Time Lambda 27131500 542630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12447e+03 1.21723e+04 2.30215e+01 6.50575e+01 -9.10939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43106e+04 -1.52543e+04 -1.25274e+05 3.13199e+04 -9.39541e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 -8.67270e+01 1.98572e-04 DD step 27131999 load imb.: force 20.1% Step Time Lambda 27132000 542640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02155e+03 1.21150e+04 2.71569e+01 4.88477e+01 -9.13901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48329e+04 -1.53515e+04 -1.26362e+05 3.12157e+04 -9.51462e+04 Temperature Pressure (bar) Constr. rmsd 2.98594e+02 7.82779e+01 1.86562e-04 DD step 27132499 load imb.: force 19.4% Step Time Lambda 27132500 542650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01214e+03 1.21893e+04 1.92259e+01 8.13825e+01 -9.09915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47463e+04 -1.51597e+04 -1.25595e+05 3.07678e+04 -9.48276e+04 Temperature Pressure (bar) Constr. rmsd 2.94309e+02 -1.03149e+01 2.08072e-04 DD step 27132999 load imb.: force 21.0% Step Time Lambda 27133000 542660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05707e+03 1.21393e+04 3.08740e+01 4.11706e+01 -9.12759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50915e+04 -1.52330e+04 -1.26332e+05 3.13727e+04 -9.49593e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 5.28783e+00 1.94059e-04 DD step 27133499 load imb.: force 20.7% Step Time Lambda 27133500 542670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23884e+03 1.23778e+04 2.50276e+01 6.80522e+01 -9.16371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52053e+04 -1.52104e+04 -1.26343e+05 3.19043e+04 -9.44388e+04 Temperature Pressure (bar) Constr. rmsd 3.05180e+02 -4.05339e+01 2.18444e-04 DD step 27133999 load imb.: force 17.5% Step Time Lambda 27134000 542680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99776e+03 1.23382e+04 3.27989e+01 5.19306e+01 -9.12487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44893e+04 -1.51519e+04 -1.25469e+05 3.18022e+04 -9.36670e+04 Temperature Pressure (bar) Constr. rmsd 3.04204e+02 -6.23027e+01 2.12645e-04 DD step 27134499 load imb.: force 19.4% Step Time Lambda 27134500 542690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89031e+03 1.23432e+04 2.49709e+01 8.45786e+01 -9.21521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48389e+04 -1.51731e+04 -1.26821e+05 3.15250e+04 -9.52961e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 -1.44332e+01 1.99169e-04 DD step 27134999 load imb.: force 21.4% Step Time Lambda 27135000 542700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96518e+03 1.23414e+04 3.36105e+01 5.74423e+01 -9.13735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46946e+04 -1.51973e+04 -1.25868e+05 3.12842e+04 -9.45835e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 -2.37085e+01 1.94190e-04 DD step 27135499 load imb.: force 20.5% Step Time Lambda 27135500 542710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13104e+03 1.20942e+04 2.94072e+01 5.65308e+01 -9.12248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49525e+04 -1.52738e+04 -1.26140e+05 3.14861e+04 -9.46538e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 -3.21998e+01 2.04797e-04 DD step 27135999 load imb.: force 20.9% Step Time Lambda 27136000 542720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93994e+03 1.23870e+04 2.37143e+01 6.91138e+01 -9.14991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48657e+04 -1.52529e+04 -1.26198e+05 3.11138e+04 -9.50841e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 -3.81155e+01 1.94626e-04 DD step 27136499 load imb.: force 18.3% Step Time Lambda 27136500 542730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22603e+03 1.20609e+04 3.46447e+01 7.13121e+01 -9.12031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42648e+04 -1.51938e+04 -1.25269e+05 3.12371e+04 -9.40318e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 6.57623e+01 1.89804e-04 DD step 27136999 load imb.: force 21.0% Step Time Lambda 27137000 542740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29082e+03 1.23782e+04 4.79550e+01 8.15206e+01 -9.11354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49084e+04 -1.54440e+04 -1.25689e+05 3.12488e+04 -9.44404e+04 Temperature Pressure (bar) Constr. rmsd 2.98910e+02 -5.70128e+01 1.91564e-04 DD step 27137499 load imb.: force 22.1% Step Time Lambda 27137500 542750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02390e+03 1.22481e+04 2.88789e+01 5.33656e+01 -9.08257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55458e+04 -1.53114e+04 -1.26329e+05 3.11275e+04 -9.52013e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 6.73502e+01 1.94353e-04 DD step 27137999 load imb.: force 22.7% Step Time Lambda 27138000 542760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20518e+03 1.22511e+04 2.95939e+01 5.91373e+01 -9.13898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49806e+04 -1.52638e+04 -1.26089e+05 3.12461e+04 -9.48432e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 -2.00897e+01 2.03047e-04 DD step 27138499 load imb.: force 20.7% Step Time Lambda 27138500 542770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03658e+03 1.21686e+04 2.42873e+01 4.64839e+01 -9.04791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46880e+04 -1.52579e+04 -1.25149e+05 3.12622e+04 -9.38869e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 -2.32484e+01 2.01105e-04 DD step 27138999 load imb.: force 22.2% Step Time Lambda 27139000 542780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16942e+03 1.23326e+04 3.99983e+01 3.95368e+01 -9.09727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54345e+04 -1.54188e+04 -1.26245e+05 3.12824e+04 -9.49622e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 7.98846e+01 1.97456e-04 DD step 27139499 load imb.: force 19.0% Step Time Lambda 27139500 542790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27345e+03 1.22080e+04 3.12324e+01 5.91493e+01 -9.19252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50731e+04 -1.51862e+04 -1.26613e+05 3.13498e+04 -9.52628e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 -1.80385e+01 2.05689e-04 DD step 27139999 load imb.: force 19.6% Step Time Lambda 27140000 542800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02837e+03 1.25103e+04 3.08820e+01 1.05712e+02 -9.07077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53115e+04 -1.53573e+04 -1.25701e+05 3.05969e+04 -9.51044e+04 Temperature Pressure (bar) Constr. rmsd 2.92674e+02 -4.87130e+01 1.90859e-04 DD step 27140499 load imb.: force 19.7% Step Time Lambda 27140500 542810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11747e+03 1.23904e+04 2.83241e+01 9.01034e+01 -9.12608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53658e+04 -1.54054e+04 -1.26406e+05 3.13035e+04 -9.51024e+04 Temperature Pressure (bar) Constr. rmsd 2.99433e+02 1.18196e+02 2.01726e-04 DD step 27140999 load imb.: force 21.3% Step Time Lambda 27141000 542820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04394e+03 1.21419e+04 3.10289e+01 5.90003e+01 -9.18427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47822e+04 -1.51912e+04 -1.26540e+05 3.14445e+04 -9.50958e+04 Temperature Pressure (bar) Constr. rmsd 3.00782e+02 -6.57249e+01 1.90072e-04 DD step 27141499 load imb.: force 20.3% Step Time Lambda 27141500 542830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01917e+03 1.21170e+04 2.50904e+01 6.90460e+01 -9.04500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49475e+04 -1.50561e+04 -1.25223e+05 3.16534e+04 -9.35699e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 -2.31711e+01 1.99269e-04 DD step 27141999 load imb.: force 20.1% Step Time Lambda 27142000 542840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96400e+03 1.23052e+04 2.71449e+01 5.57282e+01 -9.02697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49711e+04 -1.53070e+04 -1.25196e+05 3.13080e+04 -9.38877e+04 Temperature Pressure (bar) Constr. rmsd 2.99476e+02 6.69535e+01 1.96870e-04 DD step 27142499 load imb.: force 20.6% Step Time Lambda 27142500 542850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13766e+03 1.20450e+04 2.45523e+01 7.25305e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48002e+04 -1.51729e+04 -1.25951e+05 3.16266e+04 -9.43240e+04 Temperature Pressure (bar) Constr. rmsd 3.02524e+02 -6.86651e+01 1.91222e-04 DD step 27142999 load imb.: force 22.0% Step Time Lambda 27143000 542860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12735e+03 1.21138e+04 2.24755e+01 5.11580e+01 -9.12190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46043e+04 -1.51745e+04 -1.25683e+05 3.10485e+04 -9.46345e+04 Temperature Pressure (bar) Constr. rmsd 2.96994e+02 1.48194e+02 1.93276e-04 DD step 27143499 load imb.: force 19.9% Step Time Lambda 27143500 542870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99568e+03 1.22766e+04 2.12503e+01 8.64962e+01 -9.10304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50656e+04 -1.53297e+04 -1.26046e+05 3.14086e+04 -9.46370e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 1.27100e+02 1.97514e-04 DD step 27143999 load imb.: force 21.1% Step Time Lambda 27144000 542880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04971e+03 1.21403e+04 2.20240e+01 5.68130e+01 -9.09331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54363e+04 -1.52830e+04 -1.26384e+05 3.16769e+04 -9.47067e+04 Temperature Pressure (bar) Constr. rmsd 3.03005e+02 1.11329e+02 1.96856e-04 DD step 27144499 load imb.: force 23.9% Step Time Lambda 27144500 542890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07365e+03 1.21965e+04 4.10249e+01 8.18534e+01 -9.11621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45367e+04 -1.52431e+04 -1.25549e+05 3.16612e+04 -9.38877e+04 Temperature Pressure (bar) Constr. rmsd 3.02855e+02 -4.26880e+01 1.92706e-04 DD step 27144999 load imb.: force 18.9% Step Time Lambda 27145000 542900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32969e+03 1.23448e+04 3.18191e+01 5.66817e+01 -9.10231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43497e+04 -1.54239e+04 -1.25034e+05 3.08765e+04 -9.41572e+04 Temperature Pressure (bar) Constr. rmsd 2.95349e+02 2.89198e+00 1.89485e-04 DD step 27145499 load imb.: force 18.9% Step Time Lambda 27145500 542910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25898e+03 1.20785e+04 2.50780e+01 5.80464e+01 -9.16108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41607e+04 -1.51909e+04 -1.25542e+05 3.10621e+04 -9.44797e+04 Temperature Pressure (bar) Constr. rmsd 2.97125e+02 -5.04577e+01 1.86007e-04 DD step 27145999 load imb.: force 17.9% Step Time Lambda 27146000 542920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30187e+03 1.21804e+04 4.55701e+01 8.44015e+01 -9.17082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47235e+04 -1.53092e+04 -1.26129e+05 3.19222e+04 -9.42066e+04 Temperature Pressure (bar) Constr. rmsd 3.05351e+02 1.67008e+00 2.04191e-04 DD step 27146499 load imb.: force 21.2% Step Time Lambda 27146500 542930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07613e+03 1.23649e+04 2.85418e+01 8.15775e+01 -9.08564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52266e+04 -1.53399e+04 -1.25872e+05 3.12974e+04 -9.45743e+04 Temperature Pressure (bar) Constr. rmsd 2.99375e+02 6.36125e+01 1.91217e-04 DD step 27146999 load imb.: force 18.7% Step Time Lambda 27147000 542940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11426e+03 1.24146e+04 4.82528e+01 9.51215e+01 -9.14866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53276e+04 -1.53404e+04 -1.26482e+05 3.13725e+04 -9.51098e+04 Temperature Pressure (bar) Constr. rmsd 3.00094e+02 -8.04005e+01 1.95895e-04 DD step 27147499 load imb.: force 18.6% Step Time Lambda 27147500 542950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06718e+03 1.22939e+04 3.09698e+01 7.11307e+01 -9.07110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55742e+04 -1.52879e+04 -1.26110e+05 3.15677e+04 -9.45422e+04 Temperature Pressure (bar) Constr. rmsd 3.01960e+02 -3.63302e+01 1.91277e-04 DD step 27147999 load imb.: force 18.9% Step Time Lambda 27148000 542960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21822e+03 1.22442e+04 4.45774e+01 5.88407e+01 -9.15470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47164e+04 -1.51624e+04 -1.25860e+05 3.13516e+04 -9.45083e+04 Temperature Pressure (bar) Constr. rmsd 2.99893e+02 -8.69187e+01 1.93753e-04 DD step 27148499 load imb.: force 17.7% Step Time Lambda 27148500 542970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08854e+03 1.21010e+04 2.16571e+01 7.94812e+01 -9.11022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51362e+04 -1.50710e+04 -1.26019e+05 3.13530e+04 -9.46657e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 8.67499e+01 1.94560e-04 DD step 27148999 load imb.: force 22.4% Step Time Lambda 27149000 542980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05872e+03 1.23380e+04 3.02486e+01 5.27504e+01 -9.13301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51045e+04 -1.52662e+04 -1.26221e+05 3.18722e+04 -9.43489e+04 Temperature Pressure (bar) Constr. rmsd 3.04873e+02 2.76393e+00 1.95426e-04 DD step 27149499 load imb.: force 18.6% Step Time Lambda 27149500 542990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17013e+03 1.23440e+04 2.51952e+01 5.38393e+01 -9.14219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51193e+04 -1.52725e+04 -1.26220e+05 3.15412e+04 -9.46793e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 5.39024e+01 1.99202e-04 DD step 27149999 load imb.: force 21.2% Step Time Lambda 27150000 543000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08985e+03 1.22622e+04 1.91115e+01 8.50466e+01 -9.09154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43989e+04 -1.52524e+04 -1.25111e+05 3.10267e+04 -9.40839e+04 Temperature Pressure (bar) Constr. rmsd 2.96785e+02 -9.70002e+01 1.97871e-04 DD step 27150499 load imb.: force 22.9% Step Time Lambda 27150500 543010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09642e+03 1.21560e+04 4.35849e+01 5.72685e+01 -9.14474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42126e+04 -1.51684e+04 -1.25475e+05 3.16280e+04 -9.38471e+04 Temperature Pressure (bar) Constr. rmsd 3.02537e+02 4.36470e+01 1.92526e-04 DD step 27150999 load imb.: force 18.9% Step Time Lambda 27151000 543020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17538e+03 1.22237e+04 2.07154e+01 4.04145e+01 -9.11955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42728e+04 -1.51060e+04 -1.25114e+05 3.11250e+04 -9.39891e+04 Temperature Pressure (bar) Constr. rmsd 2.97725e+02 6.43708e+01 1.97731e-04 DD step 27151499 load imb.: force 24.6% Step Time Lambda 27151500 543030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20284e+03 1.22152e+04 3.64666e+01 7.93201e+01 -9.15833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41702e+04 -1.53010e+04 -1.25521e+05 3.12790e+04 -9.42418e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 -8.93808e+01 2.04908e-04 DD step 27151999 load imb.: force 18.9% Step Time Lambda 27152000 543040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97329e+03 1.22606e+04 3.94224e+01 5.36640e+01 -9.17635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44366e+04 -1.52991e+04 -1.26172e+05 3.12396e+04 -9.49326e+04 Temperature Pressure (bar) Constr. rmsd 2.98822e+02 -6.87943e+01 1.94641e-04 DD step 27152499 load imb.: force 20.1% Step Time Lambda 27152500 543050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02213e+03 1.22231e+04 2.86547e+01 9.86693e+01 -9.18693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49047e+04 -1.52615e+04 -1.26663e+05 3.11988e+04 -9.54641e+04 Temperature Pressure (bar) Constr. rmsd 2.98432e+02 -8.05105e+01 1.89280e-04 DD step 27152999 load imb.: force 18.6% Step Time Lambda 27153000 543060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97790e+03 1.22917e+04 3.29579e+01 8.07078e+01 -9.04288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52606e+04 -1.52940e+04 -1.25600e+05 3.17901e+04 -9.38101e+04 Temperature Pressure (bar) Constr. rmsd 3.04088e+02 5.63708e+01 1.96963e-04 DD step 27153499 load imb.: force 24.6% Step Time Lambda 27153500 543070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28847e+03 1.20621e+04 2.41294e+01 5.49300e+01 -9.08626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46044e+04 -1.53002e+04 -1.25338e+05 3.14865e+04 -9.38512e+04 Temperature Pressure (bar) Constr. rmsd 3.01184e+02 1.30025e+01 1.81864e-04 DD step 27153999 load imb.: force 23.3% Step Time Lambda 27154000 543080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32186e+03 1.24144e+04 2.59880e+01 7.72986e+01 -9.12882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53684e+04 -1.53524e+04 -1.26169e+05 3.15467e+04 -9.46227e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 1.16463e+02 2.01166e-04 DD step 27154499 load imb.: force 19.7% Step Time Lambda 27154500 543090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12723e+03 1.23368e+04 4.36826e+01 4.19266e+01 -9.10399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53687e+04 -1.53108e+04 -1.26170e+05 3.07677e+04 -9.54021e+04 Temperature Pressure (bar) Constr. rmsd 2.94308e+02 3.83530e+01 1.95533e-04 DD step 27154999 load imb.: force 19.5% Step Time Lambda 27155000 543100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30014e+03 1.24892e+04 2.44553e+01 6.88875e+01 -9.08669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50744e+04 -1.55119e+04 -1.25571e+05 3.16480e+04 -9.39226e+04 Temperature Pressure (bar) Constr. rmsd 3.02729e+02 -3.59332e+01 2.05972e-04 DD step 27155499 load imb.: force 26.9% Step Time Lambda 27155500 543110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23219e+03 1.23166e+04 4.73477e+01 4.70972e+01 -9.10657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51848e+04 -1.52931e+04 -1.25900e+05 3.15130e+04 -9.43874e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 8.31787e+01 2.11287e-04 DD step 27155999 load imb.: force 21.0% Step Time Lambda 27156000 543120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10637e+03 1.20413e+04 4.13338e+01 5.46888e+01 -9.14175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39678e+04 -1.49988e+04 -1.25140e+05 3.15071e+04 -9.36333e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 4.60110e+01 1.94730e-04 DD step 27156499 load imb.: force 20.8% Step Time Lambda 27156500 543130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09565e+03 1.22992e+04 4.86255e+01 5.95635e+01 -9.09809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51771e+04 -1.52566e+04 -1.25912e+05 3.10176e+04 -9.48940e+04 Temperature Pressure (bar) Constr. rmsd 2.96698e+02 -2.63279e+01 1.87350e-04 DD step 27156999 load imb.: force 19.9% Step Time Lambda 27157000 543140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17248e+03 1.22072e+04 3.08413e+01 7.68852e+01 -9.07769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47630e+04 -1.52390e+04 -1.25292e+05 3.10352e+04 -9.42563e+04 Temperature Pressure (bar) Constr. rmsd 2.96867e+02 4.96803e+01 1.93123e-04 DD step 27157499 load imb.: force 25.8% Step Time Lambda 27157500 543150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08057e+03 1.21456e+04 2.26217e+01 6.75265e+01 -9.13193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42445e+04 -1.51990e+04 -1.25446e+05 3.15352e+04 -9.39112e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 -2.57064e+01 2.04072e-04 DD step 27157999 load imb.: force 20.3% Step Time Lambda 27158000 543160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16377e+03 1.22145e+04 5.26528e+01 4.70071e+01 -9.12065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44416e+04 -1.50402e+04 -1.25210e+05 3.17154e+04 -9.34950e+04 Temperature Pressure (bar) Constr. rmsd 3.03374e+02 4.64133e+01 1.90258e-04 DD step 27158499 load imb.: force 19.6% Step Time Lambda 27158500 543170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97984e+03 1.22084e+04 2.95734e+01 6.86101e+01 -9.05835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42955e+04 -1.51779e+04 -1.24771e+05 3.14366e+04 -9.33340e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 -2.43991e+01 1.97873e-04 DD step 27158999 load imb.: force 17.9% Step Time Lambda 27159000 543180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08018e+03 1.21408e+04 3.79834e+01 3.78246e+01 -9.12722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45030e+04 -1.52244e+04 -1.25703e+05 3.14333e+04 -9.42695e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 4.40847e+01 1.99279e-04 DD step 27159499 load imb.: force 22.8% Step Time Lambda 27159500 543190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29428e+03 1.20416e+04 3.17941e+01 6.14763e+01 -9.12215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49132e+04 -1.53141e+04 -1.26020e+05 3.12402e+04 -9.47794e+04 Temperature Pressure (bar) Constr. rmsd 2.98828e+02 1.00525e+02 1.99522e-04 DD step 27159999 load imb.: force 17.6% Step Time Lambda 27160000 543200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03136e+03 1.22332e+04 2.66322e+01 5.55024e+01 -9.19674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46541e+04 -1.52484e+04 -1.26523e+05 3.11866e+04 -9.53367e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 -9.58359e+01 1.83009e-04 DD step 27160499 load imb.: force 19.0% Step Time Lambda 27160500 543210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98341e+03 1.20640e+04 2.83921e+01 5.70029e+01 -9.06556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48057e+04 -1.52105e+04 -1.25539e+05 3.08174e+04 -9.47216e+04 Temperature Pressure (bar) Constr. rmsd 2.94784e+02 -1.64623e+01 1.99075e-04 DD step 27160999 load imb.: force 21.8% Step Time Lambda 27161000 543220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16267e+03 1.21183e+04 3.64620e+01 8.32117e+01 -9.10906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45237e+04 -1.53172e+04 -1.25531e+05 3.11350e+04 -9.43959e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 -4.37085e+01 1.90690e-04 DD step 27161499 load imb.: force 21.6% Step Time Lambda 27161500 543230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02796e+03 1.21604e+04 2.83065e+01 6.36794e+01 -9.14825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46467e+04 -1.51512e+04 -1.26000e+05 3.08636e+04 -9.51364e+04 Temperature Pressure (bar) Constr. rmsd 2.95226e+02 4.83885e+00 1.86838e-04 DD step 27161999 load imb.: force 18.0% Step Time Lambda 27162000 543240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43154e+03 1.20343e+04 3.64013e+01 6.51428e+01 -9.14566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44034e+04 -1.52283e+04 -1.25521e+05 3.12866e+04 -9.42344e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 2.96319e+01 1.98580e-04 DD step 27162499 load imb.: force 20.3% Step Time Lambda 27162500 543250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18091e+03 1.23360e+04 2.02881e+01 6.69642e+01 -9.10900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55635e+04 -1.54103e+04 -1.26460e+05 3.20057e+04 -9.44540e+04 Temperature Pressure (bar) Constr. rmsd 3.06150e+02 2.70690e+01 2.00750e-04 DD step 27162999 load imb.: force 18.9% Step Time Lambda 27163000 543260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11923e+03 1.22965e+04 3.58850e+01 6.74289e+01 -9.11154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46673e+04 -1.52538e+04 -1.25517e+05 3.10580e+04 -9.44594e+04 Temperature Pressure (bar) Constr. rmsd 2.97085e+02 3.30028e+01 1.92018e-04 DD step 27163499 load imb.: force 22.7% Step Time Lambda 27163500 543270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27761e+03 1.21318e+04 2.77077e+01 7.21517e+01 -9.12622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44398e+04 -1.53635e+04 -1.25556e+05 3.15957e+04 -9.39605e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 3.55530e+01 1.98490e-04 DD step 27163999 load imb.: force 26.3% Step Time Lambda 27164000 543280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99392e+03 1.23272e+04 3.28346e+01 5.91673e+01 -9.11578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53967e+04 -1.52876e+04 -1.26429e+05 3.12787e+04 -9.51502e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 -8.05615e+01 1.89669e-04 DD step 27164499 load imb.: force 18.1% Step Time Lambda 27164500 543290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05353e+03 1.22290e+04 3.51547e+01 5.10887e+01 -9.11686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50739e+04 -1.52231e+04 -1.26097e+05 3.08894e+04 -9.52074e+04 Temperature Pressure (bar) Constr. rmsd 2.95473e+02 -5.02587e+01 1.92667e-04 DD step 27164999 load imb.: force 19.1% Step Time Lambda 27165000 543300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12589e+03 1.23129e+04 3.20555e+01 4.20878e+01 -9.06373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52517e+04 -1.52634e+04 -1.25640e+05 3.17914e+04 -9.38481e+04 Temperature Pressure (bar) Constr. rmsd 3.04100e+02 4.63238e+01 2.13507e-04 DD step 27165499 load imb.: force 18.7% Step Time Lambda 27165500 543310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98042e+03 1.20833e+04 3.33332e+01 6.78008e+01 -9.12750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49740e+04 -1.51947e+04 -1.26279e+05 3.14180e+04 -9.48609e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 8.12127e+01 1.94741e-04 DD step 27165999 load imb.: force 17.5% Step Time Lambda 27166000 543320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11085e+03 1.22424e+04 3.68257e+01 5.62492e+01 -9.09578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45230e+04 -1.51909e+04 -1.25225e+05 3.15264e+04 -9.36990e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 -4.11735e+01 1.93117e-04 DD step 27166499 load imb.: force 18.4% Step Time Lambda 27166500 543330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02823e+03 1.20279e+04 3.07862e+01 5.24133e+01 -9.11037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48795e+04 -1.52699e+04 -1.26114e+05 3.17818e+04 -9.43320e+04 Temperature Pressure (bar) Constr. rmsd 3.04009e+02 4.47021e+00 1.99495e-04 DD step 27166999 load imb.: force 21.4% Step Time Lambda 27167000 543340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05786e+03 1.23576e+04 3.37908e+01 7.61311e+01 -9.08251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50271e+04 -1.53723e+04 -1.25699e+05 3.15197e+04 -9.41794e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 3.45619e+01 1.93157e-04 DD step 27167499 load imb.: force 20.4% Step Time Lambda 27167500 543350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21668e+03 1.24010e+04 2.13058e+01 9.56687e+01 -9.10457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46596e+04 -1.54372e+04 -1.25408e+05 3.14242e+04 -9.39836e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 -3.61442e+01 1.96057e-04 DD step 27167999 load imb.: force 19.7% Step Time Lambda 27168000 543360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94710e+03 1.22543e+04 3.77412e+01 6.55009e+01 -9.10567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42866e+04 -1.52367e+04 -1.25275e+05 3.12948e+04 -9.39806e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 -3.52620e+00 1.87555e-04 DD step 27168499 load imb.: force 20.9% Step Time Lambda 27168500 543370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11230e+03 1.21286e+04 2.23393e+01 6.42411e+01 -9.14848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48243e+04 -1.51790e+04 -1.26161e+05 3.14071e+04 -9.47535e+04 Temperature Pressure (bar) Constr. rmsd 3.00424e+02 -4.09926e+01 1.90299e-04 DD step 27168999 load imb.: force 20.4% Step Time Lambda 27169000 543380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99941e+03 1.23265e+04 3.41261e+01 4.45380e+01 -9.08907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49919e+04 -1.53989e+04 -1.25877e+05 3.16400e+04 -9.42368e+04 Temperature Pressure (bar) Constr. rmsd 3.02652e+02 -5.33230e+01 1.95682e-04 DD step 27169499 load imb.: force 21.2% Step Time Lambda 27169500 543390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08046e+03 1.24199e+04 2.27972e+01 8.30246e+01 -9.09557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55681e+04 -1.54271e+04 -1.26345e+05 3.15615e+04 -9.47832e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 4.20943e+01 1.85064e-04 DD step 27169999 load imb.: force 17.7% Step Time Lambda 27170000 543400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16636e+03 1.22727e+04 1.85783e+01 6.25836e+01 -9.10781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46334e+04 -1.53092e+04 -1.25501e+05 3.17938e+04 -9.37067e+04 Temperature Pressure (bar) Constr. rmsd 3.04123e+02 -2.22121e+01 1.92441e-04 DD step 27170499 load imb.: force 18.8% Step Time Lambda 27170500 543410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15010e+03 1.24313e+04 3.24322e+01 7.75439e+01 -9.18102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44397e+04 -1.52383e+04 -1.25797e+05 3.11566e+04 -9.46402e+04 Temperature Pressure (bar) Constr. rmsd 2.98028e+02 3.57713e+01 1.92294e-04 DD step 27170999 load imb.: force 19.2% Step Time Lambda 27171000 543420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13763e+03 1.20663e+04 2.63933e+01 6.13373e+01 -9.08977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40523e+04 -1.51007e+04 -1.24759e+05 3.11997e+04 -9.35593e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 -8.64365e+01 1.92180e-04 DD step 27171499 load imb.: force 18.3% Step Time Lambda 27171500 543430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10930e+03 1.21595e+04 2.42324e+01 6.55199e+01 -9.06197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48808e+04 -1.51946e+04 -1.25337e+05 3.18707e+04 -9.34659e+04 Temperature Pressure (bar) Constr. rmsd 3.04858e+02 3.15836e+01 2.00115e-04 DD step 27171999 load imb.: force 18.5% Step Time Lambda 27172000 543440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11866e+03 1.22209e+04 3.05172e+01 8.28141e+01 -9.07718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42094e+04 -1.50774e+04 -1.24606e+05 3.11148e+04 -9.34908e+04 Temperature Pressure (bar) Constr. rmsd 2.97628e+02 1.80243e+01 1.86584e-04 DD step 27172499 load imb.: force 19.7% Step Time Lambda 27172500 543450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13504e+03 1.23005e+04 3.77117e+01 5.05753e+01 -9.11895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55215e+04 -1.54176e+04 -1.26605e+05 3.12782e+04 -9.53266e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 3.35222e+01 2.05758e-04 DD step 27172999 load imb.: force 20.0% Step Time Lambda 27173000 543460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12280e+03 1.22372e+04 1.08755e+01 8.80810e+01 -9.13012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53623e+04 -1.52884e+04 -1.26493e+05 3.11942e+04 -9.52988e+04 Temperature Pressure (bar) Constr. rmsd 2.98388e+02 9.35230e+01 1.98964e-04 DD step 27173499 load imb.: force 17.7% Step Time Lambda 27173500 543470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79668e+03 1.24434e+04 4.30891e+01 5.67908e+01 -9.11326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43437e+04 -1.52557e+04 -1.25392e+05 3.14723e+04 -9.39198e+04 Temperature Pressure (bar) Constr. rmsd 3.01048e+02 -5.79638e+01 1.99953e-04 DD step 27173999 load imb.: force 20.9% Step Time Lambda 27174000 543480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02152e+03 1.21914e+04 2.92279e+01 4.16861e+01 -9.14180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47924e+04 -1.52992e+04 -1.26226e+05 3.16267e+04 -9.45991e+04 Temperature Pressure (bar) Constr. rmsd 3.02525e+02 -1.40671e+01 2.11664e-04 DD step 27174499 load imb.: force 18.7% Step Time Lambda 27174500 543490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93341e+03 1.19912e+04 3.85648e+01 8.51121e+01 -9.13580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38868e+04 -1.51955e+04 -1.25392e+05 3.16209e+04 -9.37712e+04 Temperature Pressure (bar) Constr. rmsd 3.02469e+02 -3.79932e+01 1.99089e-04 DD step 27174999 load imb.: force 18.9% Step Time Lambda 27175000 543500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17178e+03 1.20069e+04 3.25535e+01 4.75970e+01 -9.13176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47006e+04 -1.52630e+04 -1.26022e+05 3.18521e+04 -9.41701e+04 Temperature Pressure (bar) Constr. rmsd 3.04681e+02 -7.57787e+00 1.89743e-04 DD step 27175499 load imb.: force 21.8% Step Time Lambda 27175500 543510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06120e+03 1.22898e+04 2.84654e+01 6.56667e+01 -9.07716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49602e+04 -1.53498e+04 -1.25636e+05 3.16630e+04 -9.39735e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 -1.34023e+01 2.01280e-04 DD step 27175999 load imb.: force 21.5% Step Time Lambda 27176000 543520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94938e+03 1.22201e+04 3.79461e+01 6.90659e+01 -9.11382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47818e+04 -1.51215e+04 -1.25765e+05 3.17528e+04 -9.40123e+04 Temperature Pressure (bar) Constr. rmsd 3.03730e+02 6.48512e+01 1.93393e-04 DD step 27176499 load imb.: force 21.4% Step Time Lambda 27176500 543530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95110e+03 1.25625e+04 3.45632e+01 9.43168e+01 -9.10228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51507e+04 -1.53022e+04 -1.25833e+05 3.14298e+04 -9.44034e+04 Temperature Pressure (bar) Constr. rmsd 3.00641e+02 -1.10904e+02 2.04876e-04 DD step 27176999 load imb.: force 22.9% Step Time Lambda 27177000 543540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03550e+03 1.23895e+04 3.64424e+01 6.67239e+01 -9.16964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43399e+04 -1.52224e+04 -1.25731e+05 3.17506e+04 -9.39800e+04 Temperature Pressure (bar) Constr. rmsd 3.03710e+02 2.01374e+01 2.06896e-04 DD step 27177499 load imb.: force 21.6% Step Time Lambda 27177500 543550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22689e+03 1.21894e+04 2.91025e+01 3.71749e+01 -9.08819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45962e+04 -1.52316e+04 -1.25227e+05 3.11694e+04 -9.40577e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 3.07470e+01 2.01761e-04 DD step 27177999 load imb.: force 21.5% Step Time Lambda 27178000 543560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12942e+03 1.22023e+04 2.69781e+01 4.98557e+01 -9.11668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43788e+04 -1.52292e+04 -1.25366e+05 3.13537e+04 -9.40125e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 1.47953e+01 1.91852e-04 DD step 27178499 load imb.: force 18.1% Step Time Lambda 27178500 543570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25221e+03 1.22405e+04 2.29619e+01 4.58928e+01 -9.12357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49684e+04 -1.53339e+04 -1.25976e+05 3.13854e+04 -9.45910e+04 Temperature Pressure (bar) Constr. rmsd 3.00217e+02 -7.65683e+01 1.83765e-04 DD step 27178999 load imb.: force 22.9% Step Time Lambda 27179000 543580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16364e+03 1.26498e+04 1.72613e+01 4.70545e+01 -9.13032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51055e+04 -1.54299e+04 -1.25961e+05 3.12368e+04 -9.47241e+04 Temperature Pressure (bar) Constr. rmsd 2.98795e+02 5.68423e+01 1.97351e-04 DD step 27179499 load imb.: force 23.2% Step Time Lambda 27179500 543590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90518e+03 1.21425e+04 3.25971e+01 7.05813e+01 -9.08826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47235e+04 -1.52290e+04 -1.25684e+05 3.13901e+04 -9.42941e+04 Temperature Pressure (bar) Constr. rmsd 3.00262e+02 -1.94541e+02 2.03453e-04 DD step 27179999 load imb.: force 26.1% Step Time Lambda 27180000 543600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06373e+03 1.20789e+04 2.94988e+01 7.05263e+01 -9.11686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43880e+04 -1.51864e+04 -1.25500e+05 3.12650e+04 -9.42354e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 8.26061e+01 1.93163e-04 DD step 27180499 load imb.: force 19.9% Step Time Lambda 27180500 543610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14319e+03 1.21144e+04 2.08883e+01 4.77570e+01 -9.09773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46857e+04 -1.52045e+04 -1.25541e+05 3.15320e+04 -9.40093e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 1.00119e+02 1.97831e-04 DD step 27180999 load imb.: force 22.4% Step Time Lambda 27181000 543620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95270e+03 1.22841e+04 2.61468e+01 5.12965e+01 -9.17030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45972e+04 -1.52331e+04 -1.26219e+05 3.12668e+04 -9.49523e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 -4.96758e+01 2.04026e-04 DD step 27181499 load imb.: force 19.4% Step Time Lambda 27181500 543630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87447e+03 1.23248e+04 2.01431e+01 5.54654e+01 -9.07629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43455e+04 -1.51880e+04 -1.25022e+05 3.15203e+04 -9.35013e+04 Temperature Pressure (bar) Constr. rmsd 3.01507e+02 -4.23143e+01 2.09399e-04 DD step 27181999 load imb.: force 20.8% Step Time Lambda 27182000 543640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96773e+03 1.21422e+04 2.12725e+01 4.86722e+01 -9.15633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47743e+04 -1.51258e+04 -1.26284e+05 3.14651e+04 -9.48185e+04 Temperature Pressure (bar) Constr. rmsd 3.00979e+02 8.87283e+01 2.06969e-04 DD step 27182499 load imb.: force 22.9% Step Time Lambda 27182500 543650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21749e+03 1.21103e+04 1.15236e+01 4.54339e+01 -9.18277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43046e+04 -1.50439e+04 -1.25791e+05 3.13621e+04 -9.44292e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 -1.12180e+02 1.89719e-04 DD step 27182999 load imb.: force 21.0% Step Time Lambda 27183000 543660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17823e+03 1.23728e+04 2.14538e+01 6.38478e+01 -9.10384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52690e+04 -1.52928e+04 -1.25964e+05 3.10916e+04 -9.48723e+04 Temperature Pressure (bar) Constr. rmsd 2.97407e+02 5.00078e+01 1.87717e-04 DD step 27183499 load imb.: force 19.3% Step Time Lambda 27183500 543670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92859e+03 1.21985e+04 2.26533e+01 4.45192e+01 -9.07502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51069e+04 -1.52458e+04 -1.25909e+05 3.16943e+04 -9.42144e+04 Temperature Pressure (bar) Constr. rmsd 3.03171e+02 5.71213e+01 2.02418e-04 DD step 27183999 load imb.: force 22.2% Step Time Lambda 27184000 543680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97178e+03 1.20769e+04 4.66095e+01 6.54153e+01 -9.09035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51203e+04 -1.51829e+04 -1.26046e+05 3.10804e+04 -9.49656e+04 Temperature Pressure (bar) Constr. rmsd 2.97299e+02 4.89327e+01 1.96153e-04 DD step 27184499 load imb.: force 21.1% Step Time Lambda 27184500 543690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96408e+03 1.22945e+04 2.05362e+01 5.25705e+01 -9.11306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42861e+04 -1.53246e+04 -1.25410e+05 3.15287e+04 -9.38809e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 -2.63377e+01 1.94301e-04 DD step 27184999 load imb.: force 20.7% Step Time Lambda 27185000 543700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97008e+03 1.21272e+04 3.38965e+01 4.07157e+01 -9.02257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48708e+04 -1.51192e+04 -1.25044e+05 3.16065e+04 -9.34374e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 1.41761e+02 1.87173e-04 DD step 27185499 load imb.: force 25.2% Step Time Lambda 27185500 543710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17361e+03 1.22332e+04 2.40768e+01 7.44162e+01 -9.10552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45498e+04 -1.53333e+04 -1.25433e+05 3.14810e+04 -9.39520e+04 Temperature Pressure (bar) Constr. rmsd 3.01131e+02 -2.15120e+01 1.89620e-04 DD step 27185999 load imb.: force 22.9% Step Time Lambda 27186000 543720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87199e+03 1.24987e+04 3.08817e+01 5.05948e+01 -9.15187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51254e+04 -1.53611e+04 -1.26553e+05 3.15543e+04 -9.49987e+04 Temperature Pressure (bar) Constr. rmsd 3.01832e+02 -2.04262e+01 1.94889e-04 DD step 27186499 load imb.: force 20.6% Step Time Lambda 27186500 543730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07928e+03 1.23146e+04 2.34300e+01 4.38147e+01 -9.11838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48143e+04 -1.53126e+04 -1.25850e+05 3.18420e+04 -9.40075e+04 Temperature Pressure (bar) Constr. rmsd 3.04585e+02 2.23663e+01 1.95490e-04 DD step 27186999 load imb.: force 22.0% Step Time Lambda 27187000 543740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07875e+03 1.22702e+04 3.42836e+01 4.53788e+01 -9.06095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45007e+04 -1.52314e+04 -1.24913e+05 3.12839e+04 -9.36291e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 1.75508e+01 2.00915e-04 DD step 27187499 load imb.: force 23.4% Step Time Lambda 27187500 543750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29041e+03 1.22101e+04 2.56872e+01 6.09156e+01 -9.05739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50723e+04 -1.53072e+04 -1.25366e+05 3.11831e+04 -9.41830e+04 Temperature Pressure (bar) Constr. rmsd 2.98282e+02 -4.44763e+01 2.03713e-04 DD step 27187999 load imb.: force 19.6% Step Time Lambda 27188000 543760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92049e+03 1.25233e+04 6.17953e+01 4.15975e+01 -9.09019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56306e+04 -1.55073e+04 -1.26493e+05 3.07261e+04 -9.57665e+04 Temperature Pressure (bar) Constr. rmsd 2.93910e+02 7.16044e+00 2.00525e-04 DD step 27188499 load imb.: force 17.4% Step Time Lambda 27188500 543770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94174e+03 1.25378e+04 2.44689e+01 3.68858e+01 -9.10259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51241e+04 -1.53877e+04 -1.25997e+05 3.15938e+04 -9.44030e+04 Temperature Pressure (bar) Constr. rmsd 3.02210e+02 -1.08305e+01 2.05946e-04 DD step 27188999 load imb.: force 18.5% Step Time Lambda 27189000 543780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02898e+03 1.22302e+04 2.84280e+01 4.74889e+01 -9.11412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49889e+04 -1.51571e+04 -1.25952e+05 3.08708e+04 -9.50813e+04 Temperature Pressure (bar) Constr. rmsd 2.95295e+02 -1.38745e+01 1.91860e-04 DD step 27189499 load imb.: force 20.8% Step Time Lambda 27189500 543790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12381e+03 1.19850e+04 2.41664e+01 6.19062e+01 -9.14584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45296e+04 -1.51877e+04 -1.25981e+05 3.13750e+04 -9.46058e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 8.59244e+01 2.06025e-04 DD step 27189999 load imb.: force 21.2% Step Time Lambda 27190000 543800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06001e+03 1.21420e+04 3.54602e+01 5.97480e+01 -9.15148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43643e+04 -1.52868e+04 -1.25869e+05 3.15663e+04 -9.43024e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 -2.29576e+01 2.02542e-04 DD step 27190499 load imb.: force 16.8% Step Time Lambda 27190500 543810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10682e+03 1.20867e+04 4.35313e+01 8.26680e+01 -9.17018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43958e+04 -1.51170e+04 -1.25895e+05 3.14173e+04 -9.44776e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 4.81779e+01 2.06308e-04 DD step 27190999 load imb.: force 16.8% Step Time Lambda 27191000 543820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98293e+03 1.20313e+04 1.90097e+01 4.11736e+01 -9.08735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48212e+04 -1.51291e+04 -1.25749e+05 3.12026e+04 -9.45467e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 3.49017e+01 2.01502e-04 DD step 27191499 load imb.: force 20.9% Step Time Lambda 27191500 543830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04866e+03 1.22153e+04 2.33647e+01 4.81403e+01 -9.13367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52733e+04 -1.52508e+04 -1.26525e+05 3.15671e+04 -9.49582e+04 Temperature Pressure (bar) Constr. rmsd 3.01955e+02 6.97614e+01 1.95596e-04 DD step 27191999 load imb.: force 23.5% Step Time Lambda 27192000 543840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11351e+03 1.23253e+04 4.62028e+01 5.78113e+01 -9.10934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46792e+04 -1.53350e+04 -1.25565e+05 3.15337e+04 -9.40310e+04 Temperature Pressure (bar) Constr. rmsd 3.01636e+02 1.18694e+02 1.99659e-04 DD step 27192499 load imb.: force 18.3% Step Time Lambda 27192500 543850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06440e+03 1.22262e+04 3.52592e+01 5.73616e+01 -9.15700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50097e+04 -1.51006e+04 -1.26297e+05 3.10838e+04 -9.52132e+04 Temperature Pressure (bar) Constr. rmsd 2.97332e+02 3.72329e+01 2.04032e-04 DD step 27192999 load imb.: force 22.1% Step Time Lambda 27193000 543860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10742e+03 1.23076e+04 4.26767e+01 7.17484e+01 -9.09884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54203e+04 -1.52687e+04 -1.26148e+05 3.14608e+04 -9.46872e+04 Temperature Pressure (bar) Constr. rmsd 3.00937e+02 1.73737e+01 2.07155e-04 DD step 27193499 load imb.: force 18.4% Step Time Lambda 27193500 543870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32684e+03 1.24337e+04 5.05342e+01 5.52363e+01 -9.12808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54284e+04 -1.54338e+04 -1.26277e+05 3.17654e+04 -9.45113e+04 Temperature Pressure (bar) Constr. rmsd 3.03852e+02 8.85691e+01 1.90189e-04 DD step 27193999 load imb.: force 19.4% Step Time Lambda 27194000 543880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10527e+03 1.24477e+04 2.73797e+01 6.20292e+01 -9.11645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51990e+04 -1.53244e+04 -1.26045e+05 3.14018e+04 -9.46437e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 1.01033e+01 1.91209e-04 DD step 27194499 load imb.: force 19.0% Step Time Lambda 27194500 543890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10912e+03 1.23096e+04 2.77303e+01 7.30995e+01 -9.16752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44014e+04 -1.51327e+04 -1.25690e+05 3.13276e+04 -9.43622e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 -9.36813e+01 2.00907e-04 DD step 27194999 load imb.: force 21.9% Step Time Lambda 27195000 543900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20900e+03 1.23864e+04 2.91013e+01 4.75208e+01 -9.15817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52883e+04 -1.54188e+04 -1.26617e+05 3.09611e+04 -9.56557e+04 Temperature Pressure (bar) Constr. rmsd 2.96158e+02 4.68597e+01 1.94578e-04 DD step 27195499 load imb.: force 21.7% Step Time Lambda 27195500 543910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12826e+03 1.23782e+04 3.34948e+01 4.49502e+01 -9.12477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53642e+04 -1.53448e+04 -1.26372e+05 3.18363e+04 -9.45355e+04 Temperature Pressure (bar) Constr. rmsd 3.04530e+02 6.56646e+00 2.01605e-04 DD step 27195999 load imb.: force 18.0% Step Time Lambda 27196000 543920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10810e+03 1.22151e+04 2.85242e+01 6.33624e+01 -9.09729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49169e+04 -1.51096e+04 -1.25584e+05 3.16067e+04 -9.39775e+04 Temperature Pressure (bar) Constr. rmsd 3.02334e+02 3.04861e+01 1.99780e-04 DD step 27196499 load imb.: force 24.3% Step Time Lambda 27196500 543930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97571e+03 1.18942e+04 3.68589e+01 7.85466e+01 -9.12055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46215e+04 -1.50331e+04 -1.25875e+05 3.13570e+04 -9.45177e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 -3.22053e+01 1.82875e-04 DD step 27196999 load imb.: force 20.7% Step Time Lambda 27197000 543940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98922e+03 1.21489e+04 2.55131e+01 5.36780e+01 -9.16037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48221e+04 -1.51871e+04 -1.26396e+05 3.15308e+04 -9.48647e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 -2.11835e+01 1.98341e-04 DD step 27197499 load imb.: force 18.7% Step Time Lambda 27197500 543950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97852e+03 1.22182e+04 4.66743e+01 6.84765e+01 -9.08525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52342e+04 -1.51836e+04 -1.25958e+05 3.14147e+04 -9.45438e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 4.18574e-01 1.87980e-04 DD step 27197999 load imb.: force 18.9% Step Time Lambda 27198000 543960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91748e+03 1.20988e+04 3.78503e+01 4.94376e+01 -9.09643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44722e+04 -1.51535e+04 -1.25486e+05 3.18476e+04 -9.36388e+04 Temperature Pressure (bar) Constr. rmsd 3.04638e+02 -6.05820e+01 2.00679e-04 DD step 27198499 load imb.: force 21.8% Step Time Lambda 27198500 543970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26734e+03 1.20369e+04 3.00040e+01 6.87147e+01 -9.12776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42244e+04 -1.52258e+04 -1.25325e+05 3.15407e+04 -9.37842e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 3.03647e+01 2.09006e-04 DD step 27198999 load imb.: force 18.5% Step Time Lambda 27199000 543980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11707e+03 1.20843e+04 2.34575e+01 4.35115e+01 -9.15786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45788e+04 -1.52115e+04 -1.26101e+05 3.13387e+04 -9.47619e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 -5.65140e+01 1.77270e-04 DD step 27199499 load imb.: force 24.2% Step Time Lambda 27199500 543990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83254e+03 1.21667e+04 3.11956e+01 5.15195e+01 -9.11654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47095e+04 -1.50912e+04 -1.25884e+05 3.07736e+04 -9.51106e+04 Temperature Pressure (bar) Constr. rmsd 2.94365e+02 3.66588e+01 1.88465e-04 DD step 27199999 load imb.: force 20.8% Step Time Lambda 27200000 544000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91940e+03 1.21286e+04 2.86033e+01 7.13538e+01 -9.09843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43042e+04 -1.51685e+04 -1.25309e+05 3.10641e+04 -9.42450e+04 Temperature Pressure (bar) Constr. rmsd 2.97143e+02 6.91944e+00 1.96941e-04 DD step 27200499 load imb.: force 19.8% Step Time Lambda 27200500 544010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96284e+03 1.24791e+04 3.82455e+01 6.68587e+01 -9.09534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54545e+04 -1.53281e+04 -1.26189e+05 3.10209e+04 -9.51680e+04 Temperature Pressure (bar) Constr. rmsd 2.96730e+02 -3.92762e+01 1.87717e-04 DD step 27200999 load imb.: force 20.6% Step Time Lambda 27201000 544020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97698e+03 1.23479e+04 2.91900e+01 5.68201e+01 -9.14551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46705e+04 -1.52890e+04 -1.26004e+05 3.13596e+04 -9.46441e+04 Temperature Pressure (bar) Constr. rmsd 2.99970e+02 -4.35515e+01 2.00930e-04 DD step 27201499 load imb.: force 19.7% Step Time Lambda 27201500 544030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08695e+03 1.23069e+04 2.40942e+01 7.35837e+01 -9.15524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45733e+04 -1.52304e+04 -1.25865e+05 3.14961e+04 -9.43685e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 -9.35371e+01 2.04188e-04 DD step 27201999 load imb.: force 21.9% Step Time Lambda 27202000 544040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13183e+03 1.20127e+04 2.03030e+01 5.03544e+01 -9.10568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46607e+04 -1.51331e+04 -1.25635e+05 3.16294e+04 -9.40060e+04 Temperature Pressure (bar) Constr. rmsd 3.02551e+02 -4.79933e+01 1.97070e-04 DD step 27202499 load imb.: force 17.8% Step Time Lambda 27202500 544050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32494e+03 1.23763e+04 3.62872e+01 8.06539e+01 -9.11606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52556e+04 -1.54474e+04 -1.26046e+05 3.16159e+04 -9.44296e+04 Temperature Pressure (bar) Constr. rmsd 3.02421e+02 -3.51293e+01 1.95482e-04 DD step 27202999 load imb.: force 21.2% Step Time Lambda 27203000 544060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03967e+03 1.23937e+04 3.16227e+01 4.59347e+01 -9.20479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45942e+04 -1.52340e+04 -1.26365e+05 3.14131e+04 -9.49521e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 4.09183e+01 2.02570e-04 DD step 27203499 load imb.: force 18.6% Step Time Lambda 27203500 544070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01772e+03 1.23903e+04 2.11924e+01 3.40484e+01 -9.16037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50740e+04 -1.55211e+04 -1.26736e+05 3.14643e+04 -9.52712e+04 Temperature Pressure (bar) Constr. rmsd 3.00971e+02 -7.89605e+01 1.95561e-04 DD step 27203999 load imb.: force 22.8% Step Time Lambda 27204000 544080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20279e+03 1.22105e+04 4.50602e+01 6.88219e+01 -9.10353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51752e+04 -1.53012e+04 -1.25984e+05 3.14466e+04 -9.45378e+04 Temperature Pressure (bar) Constr. rmsd 3.00802e+02 6.50204e+00 1.98307e-04 DD step 27204499 load imb.: force 19.3% Step Time Lambda 27204500 544090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15161e+03 1.22333e+04 2.57518e+01 4.96698e+01 -9.10478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54490e+04 -1.53428e+04 -1.26379e+05 3.10560e+04 -9.53233e+04 Temperature Pressure (bar) Constr. rmsd 2.97066e+02 4.21980e+01 1.86788e-04 DD step 27204999 load imb.: force 20.4% Step Time Lambda 27205000 544100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01455e+03 1.20261e+04 3.00460e+01 4.87304e+01 -9.09912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43764e+04 -1.51228e+04 -1.25371e+05 3.13719e+04 -9.39990e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 -3.13081e+01 1.93043e-04 DD step 27205499 load imb.: force 21.2% Step Time Lambda 27205500 544110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99325e+03 1.21508e+04 3.36296e+01 7.73841e+01 -9.08822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44953e+04 -1.51759e+04 -1.25298e+05 3.13790e+04 -9.39194e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 -2.28807e+01 1.96701e-04 DD step 27205999 load imb.: force 19.3% Step Time Lambda 27206000 544120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03297e+03 1.24219e+04 2.59512e+01 7.06201e+01 -9.09436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45435e+04 -1.51574e+04 -1.25093e+05 3.12566e+04 -9.38365e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 2.71605e+01 2.07671e-04 DD step 27206499 load imb.: force 17.4% Step Time Lambda 27206500 544130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84605e+03 1.21109e+04 3.90799e+01 8.00132e+01 -9.11738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46159e+04 -1.51088e+04 -1.25822e+05 3.17167e+04 -9.41058e+04 Temperature Pressure (bar) Constr. rmsd 3.03385e+02 4.98952e+01 1.95602e-04 DD step 27206999 load imb.: force 18.2% Step Time Lambda 27207000 544140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93975e+03 1.24586e+04 2.47146e+01 6.99020e+01 -9.11487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49267e+04 -1.52270e+04 -1.25809e+05 3.12358e+04 -9.45736e+04 Temperature Pressure (bar) Constr. rmsd 2.98786e+02 -5.09952e+01 1.98808e-04 DD step 27207499 load imb.: force 20.4% Step Time Lambda 27207500 544150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03399e+03 1.22012e+04 4.26751e+01 6.85539e+01 -9.09166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52883e+04 -1.52588e+04 -1.26117e+05 3.14387e+04 -9.46786e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 9.71164e+01 1.91014e-04 DD step 27207999 load imb.: force 19.2% Step Time Lambda 27208000 544160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12853e+03 1.23190e+04 2.91553e+01 4.80214e+01 -9.13792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46179e+04 -1.52944e+04 -1.25767e+05 3.10185e+04 -9.47484e+04 Temperature Pressure (bar) Constr. rmsd 2.96707e+02 -9.96211e+00 2.00424e-04 DD step 27208499 load imb.: force 17.7% Step Time Lambda 27208500 544170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04830e+03 1.22917e+04 3.87569e+01 4.86301e+01 -9.10062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53355e+04 -1.52571e+04 -1.26171e+05 3.16687e+04 -9.45027e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 1.04131e+02 1.98310e-04 DD step 27208999 load imb.: force 21.3% Step Time Lambda 27209000 544180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07246e+03 1.19280e+04 4.27985e+01 8.25558e+01 -9.14701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44171e+04 -1.51598e+04 -1.25921e+05 3.12681e+04 -9.46532e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 7.22810e+00 1.90061e-04 DD step 27209499 load imb.: force 18.5% Step Time Lambda 27209500 544190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10561e+03 1.22643e+04 3.64623e+01 5.77772e+01 -9.12625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48455e+04 -1.53683e+04 -1.26012e+05 3.18432e+04 -9.41689e+04 Temperature Pressure (bar) Constr. rmsd 3.04596e+02 -9.80262e+01 1.99101e-04 DD step 27209999 load imb.: force 20.3% Step Time Lambda 27210000 544200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13341e+03 1.22029e+04 2.62534e+01 6.37479e+01 -9.12394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50494e+04 -1.52203e+04 -1.26083e+05 3.13358e+04 -9.47471e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 1.13292e+02 1.84648e-04 DD step 27210499 load imb.: force 19.8% Step Time Lambda 27210500 544210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19338e+03 1.23869e+04 2.72472e+01 5.45991e+01 -9.06256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53369e+04 -1.53072e+04 -1.25607e+05 3.16328e+04 -9.39747e+04 Temperature Pressure (bar) Constr. rmsd 3.02583e+02 -9.45819e-01 1.99711e-04 DD step 27210999 load imb.: force 20.4% Step Time Lambda 27211000 544220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09735e+03 1.24794e+04 3.85347e+01 4.37413e+01 -9.10728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51773e+04 -1.52441e+04 -1.25835e+05 3.17367e+04 -9.40984e+04 Temperature Pressure (bar) Constr. rmsd 3.03577e+02 5.97257e+01 2.04111e-04 DD step 27211499 load imb.: force 19.6% Step Time Lambda 27211500 544230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19420e+03 1.23903e+04 3.18544e+01 7.25412e+01 -9.16161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53453e+04 -1.53920e+04 -1.26664e+05 3.14394e+04 -9.52251e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 -7.32300e+01 1.88800e-04 DD step 27211999 load imb.: force 22.3% Step Time Lambda 27212000 544240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15870e+03 1.22630e+04 2.73793e+01 4.72580e+01 -9.12795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47289e+04 -1.53189e+04 -1.25831e+05 3.18225e+04 -9.40085e+04 Temperature Pressure (bar) Constr. rmsd 3.04398e+02 4.89993e+01 2.11974e-04 DD step 27212499 load imb.: force 21.8% Step Time Lambda 27212500 544250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94386e+03 1.22770e+04 3.46602e+01 6.03082e+01 -9.12399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38130e+04 -1.50478e+04 -1.24785e+05 3.17319e+04 -9.30529e+04 Temperature Pressure (bar) Constr. rmsd 3.03531e+02 -7.02514e+01 1.93068e-04 DD step 27212999 load imb.: force 22.2% Step Time Lambda 27213000 544260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89582e+03 1.23149e+04 3.09853e+01 6.47344e+01 -9.11440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42792e+04 -1.51730e+04 -1.25290e+05 3.15545e+04 -9.37353e+04 Temperature Pressure (bar) Constr. rmsd 3.01834e+02 -6.63205e+01 1.88039e-04 DD step 27213499 load imb.: force 22.8% Step Time Lambda 27213500 544270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04783e+03 1.22695e+04 3.59305e+01 5.80753e+01 -9.10993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45845e+04 -1.52720e+04 -1.25544e+05 3.15141e+04 -9.40304e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 -3.67320e+01 1.88533e-04 DD step 27213999 load imb.: force 19.9% Step Time Lambda 27214000 544280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12036e+03 1.20916e+04 2.79941e+01 6.28342e+01 -9.10976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47012e+04 -1.52128e+04 -1.25709e+05 3.11551e+04 -9.45537e+04 Temperature Pressure (bar) Constr. rmsd 2.98014e+02 -2.25576e+01 1.87480e-04 DD step 27214499 load imb.: force 20.1% Step Time Lambda 27214500 544290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15971e+03 1.22626e+04 1.85636e+01 7.01322e+01 -9.07651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51190e+04 -1.52781e+04 -1.25651e+05 3.18715e+04 -9.37796e+04 Temperature Pressure (bar) Constr. rmsd 3.04867e+02 -1.94808e+01 2.00104e-04 DD step 27214999 load imb.: force 17.6% Step Time Lambda 27215000 544300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89670e+03 1.22412e+04 2.92218e+01 7.08122e+01 -9.12281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41783e+04 -1.52327e+04 -1.25401e+05 3.13827e+04 -9.40185e+04 Temperature Pressure (bar) Constr. rmsd 3.00191e+02 -5.37050e+01 1.92707e-04 DD step 27215499 load imb.: force 22.0% Step Time Lambda 27215500 544310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04127e+03 1.21907e+04 2.31330e+01 6.61592e+01 -9.11744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41322e+04 -1.52538e+04 -1.25239e+05 3.10703e+04 -9.41688e+04 Temperature Pressure (bar) Constr. rmsd 2.97203e+02 -1.07733e+00 1.86992e-04 DD step 27215999 load imb.: force 25.6% Step Time Lambda 27216000 544320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08104e+03 1.22078e+04 2.46163e+01 5.46130e+01 -9.14240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46727e+04 -1.51951e+04 -1.25924e+05 3.13013e+04 -9.46224e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 3.48675e+01 2.00001e-04 DD step 27216499 load imb.: force 18.7% Step Time Lambda 27216500 544330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08498e+03 1.22577e+04 3.46170e+01 7.32207e+01 -9.13319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47449e+04 -1.51561e+04 -1.25782e+05 3.14858e+04 -9.42966e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 -4.38105e+01 2.09864e-04 DD step 27216999 load imb.: force 22.8% Step Time Lambda 27217000 544340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13582e+03 1.22655e+04 4.63566e+01 6.22375e+01 -9.10018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49652e+04 -1.53904e+04 -1.25847e+05 3.18488e+04 -9.39986e+04 Temperature Pressure (bar) Constr. rmsd 3.04649e+02 9.36191e+01 2.11394e-04 DD step 27217499 load imb.: force 17.3% Step Time Lambda 27217500 544350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93928e+03 1.22475e+04 2.75324e+01 6.53083e+01 -9.07871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45646e+04 -1.51961e+04 -1.25268e+05 3.12279e+04 -9.40402e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 3.17610e+01 1.93118e-04 DD step 27217999 load imb.: force 21.7% Step Time Lambda 27218000 544360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78886e+03 1.20371e+04 3.01203e+01 8.19563e+01 -9.08033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47082e+04 -1.51857e+04 -1.25759e+05 3.16933e+04 -9.40657e+04 Temperature Pressure (bar) Constr. rmsd 3.03162e+02 5.19972e+01 1.95185e-04 DD step 27218499 load imb.: force 17.8% Step Time Lambda 27218500 544370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23276e+03 1.20929e+04 2.40784e+01 4.19043e+01 -9.12319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43171e+04 -1.52395e+04 -1.25397e+05 3.14113e+04 -9.39855e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 1.49181e+01 2.12042e-04 DD step 27218999 load imb.: force 18.5% Step Time Lambda 27219000 544380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96719e+03 1.24163e+04 3.65601e+01 5.20290e+01 -9.10605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53179e+04 -1.53415e+04 -1.26248e+05 3.15980e+04 -9.46498e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 1.90940e+01 2.01724e-04 DD step 27219499 load imb.: force 21.6% Step Time Lambda 27219500 544390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97225e+03 1.21225e+04 3.05602e+01 4.86325e+01 -9.07299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44652e+04 -1.52746e+04 -1.25296e+05 3.15797e+04 -9.37161e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 -4.73915e+01 1.96086e-04 DD step 27219999 load imb.: force 24.6% Step Time Lambda 27220000 544400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99964e+03 1.21609e+04 2.40242e+01 6.67832e+01 -9.06411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49747e+04 -1.51984e+04 -1.25563e+05 3.15980e+04 -9.39649e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 -2.73035e+00 2.13303e-04 DD step 27220499 load imb.: force 21.6% Step Time Lambda 27220500 544410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98894e+03 1.21268e+04 4.33994e+01 6.26070e+01 -9.10142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46336e+04 -1.51123e+04 -1.25538e+05 3.09635e+04 -9.45749e+04 Temperature Pressure (bar) Constr. rmsd 2.96181e+02 5.12232e+00 1.98187e-04 DD step 27220999 load imb.: force 22.6% Step Time Lambda 27221000 544420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01231e+03 1.22936e+04 3.63509e+01 5.32622e+01 -9.14158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49488e+04 -1.52425e+04 -1.26212e+05 3.13413e+04 -9.48702e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 2.32367e+01 1.90978e-04 DD step 27221499 load imb.: force 21.6% Step Time Lambda 27221500 544430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08330e+03 1.21374e+04 3.49124e+01 5.81578e+01 -9.11077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45686e+04 -1.52130e+04 -1.25576e+05 3.15137e+04 -9.40618e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 7.01994e+01 1.96047e-04 DD step 27221999 load imb.: force 20.0% Step Time Lambda 27222000 544440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92490e+03 1.24590e+04 3.21611e+01 6.20961e+01 -9.06405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52844e+04 -1.52932e+04 -1.25740e+05 3.14875e+04 -9.42524e+04 Temperature Pressure (bar) Constr. rmsd 3.01193e+02 1.95194e+01 2.04981e-04 DD step 27222499 load imb.: force 20.8% Step Time Lambda 27222500 544450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05207e+03 1.23943e+04 4.09153e+01 5.15265e+01 -9.10166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48228e+04 -1.53344e+04 -1.25635e+05 3.16446e+04 -9.39905e+04 Temperature Pressure (bar) Constr. rmsd 3.02696e+02 -1.19997e+01 2.05302e-04 DD step 27222999 load imb.: force 21.4% Step Time Lambda 27223000 544460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00746e+03 1.22175e+04 3.50407e+01 6.14886e+01 -9.15722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37338e+04 -1.51933e+04 -1.25178e+05 3.14075e+04 -9.37702e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 -1.11468e+02 1.96720e-04 DD step 27223499 load imb.: force 16.9% Step Time Lambda 27223500 544470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01550e+03 1.23144e+04 4.19416e+01 6.17209e+01 -9.05887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50099e+04 -1.51787e+04 -1.25344e+05 3.12001e+04 -9.41436e+04 Temperature Pressure (bar) Constr. rmsd 2.98444e+02 4.18623e+01 1.95636e-04 DD step 27223999 load imb.: force 21.5% Step Time Lambda 27224000 544480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88877e+03 1.21399e+04 1.87395e+01 4.25004e+01 -9.05246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48564e+04 -1.51472e+04 -1.25438e+05 3.14956e+04 -9.39426e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 4.35395e+01 2.09187e-04 DD step 27224499 load imb.: force 19.4% Step Time Lambda 27224500 544490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12638e+03 1.19854e+04 2.70981e+01 7.97388e+01 -9.08091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43169e+04 -1.51786e+04 -1.25086e+05 3.13939e+04 -9.36920e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 -2.68320e+01 1.83831e-04 DD step 27224999 load imb.: force 22.2% Step Time Lambda 27225000 544500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11089e+03 1.21624e+04 3.97342e+01 6.96445e+01 -9.06128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51534e+04 -1.53348e+04 -1.25718e+05 3.18967e+04 -9.38215e+04 Temperature Pressure (bar) Constr. rmsd 3.05108e+02 -5.95341e+01 1.91431e-04 DD step 27225499 load imb.: force 20.6% Step Time Lambda 27225500 544510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90033e+03 1.23707e+04 3.17242e+01 4.86278e+01 -9.10386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50791e+04 -1.51976e+04 -1.25964e+05 3.12032e+04 -9.47608e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 -4.75148e+01 1.98576e-04 DD step 27225999 load imb.: force 17.0% Step Time Lambda 27226000 544520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07404e+03 1.22805e+04 2.63105e+01 5.37489e+01 -9.11119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48779e+04 -1.53777e+04 -1.25933e+05 3.09238e+04 -9.50091e+04 Temperature Pressure (bar) Constr. rmsd 2.95801e+02 -5.19743e+01 1.95252e-04 DD step 27226499 load imb.: force 20.3% Step Time Lambda 27226500 544530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27734e+03 1.22816e+04 1.26460e+01 8.26325e+01 -9.10704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48630e+04 -1.55185e+04 -1.25798e+05 3.15133e+04 -9.42844e+04 Temperature Pressure (bar) Constr. rmsd 3.01440e+02 -5.86153e+00 1.87959e-04 DD step 27226999 load imb.: force 19.6% Step Time Lambda 27227000 544540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19476e+03 1.20911e+04 3.07177e+01 5.72206e+01 -9.17872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43484e+04 -1.53280e+04 -1.26090e+05 3.10417e+04 -9.50480e+04 Temperature Pressure (bar) Constr. rmsd 2.96929e+02 -1.75777e+01 1.96091e-04 DD step 27227499 load imb.: force 21.5% Step Time Lambda 27227500 544550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37540e+03 1.22566e+04 2.33233e+01 4.86618e+01 -9.13199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45093e+04 -1.53014e+04 -1.25427e+05 3.13930e+04 -9.40336e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -5.20785e+01 1.80305e-04 DD step 27227999 load imb.: force 18.5% Step Time Lambda 27228000 544560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16054e+03 1.23625e+04 2.47505e+01 5.36071e+01 -9.12526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51871e+04 -1.54547e+04 -1.26293e+05 3.15275e+04 -9.47654e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 -5.30029e+01 2.02883e-04 DD step 27228499 load imb.: force 19.2% Step Time Lambda 27228500 544570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87551e+03 1.22644e+04 2.23457e+01 5.60554e+01 -9.11413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45705e+04 -1.51297e+04 -1.25623e+05 3.15583e+04 -9.40649e+04 Temperature Pressure (bar) Constr. rmsd 3.01871e+02 7.62200e+01 2.05296e-04 DD step 27228999 load imb.: force 19.7% Step Time Lambda 27229000 544580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82460e+03 1.23645e+04 4.46575e+01 5.57322e+01 -9.08352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54840e+04 -1.52224e+04 -1.26252e+05 3.11038e+04 -9.51482e+04 Temperature Pressure (bar) Constr. rmsd 2.97523e+02 2.31553e+01 1.89771e-04 DD step 27229499 load imb.: force 23.6% Step Time Lambda 27229500 544590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07411e+03 1.24294e+04 3.58847e+01 4.87020e+01 -9.06232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53014e+04 -1.53512e+04 -1.25688e+05 3.13278e+04 -9.43599e+04 Temperature Pressure (bar) Constr. rmsd 2.99665e+02 4.28108e+01 1.95720e-04 DD step 27229999 load imb.: force 18.7% Step Time Lambda 27230000 544600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79495e+03 1.22408e+04 1.94115e+01 5.06985e+01 -9.10158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52199e+04 -1.51348e+04 -1.26265e+05 3.10425e+04 -9.52220e+04 Temperature Pressure (bar) Constr. rmsd 2.96937e+02 -5.80694e+01 1.97751e-04 DD step 27230499 load imb.: force 18.3% Step Time Lambda 27230500 544610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06037e+03 1.22491e+04 2.80798e+01 5.89643e+01 -9.07088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51796e+04 -1.52769e+04 -1.25769e+05 3.12995e+04 -9.44693e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 6.00674e+01 1.89877e-04 DD step 27230999 load imb.: force 17.6% Step Time Lambda 27231000 544620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26424e+03 1.22959e+04 2.42394e+01 6.78280e+01 -9.10400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49852e+04 -1.53850e+04 -1.25758e+05 3.16540e+04 -9.41041e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 -5.58599e+00 1.98834e-04 DD step 27231499 load imb.: force 19.9% Step Time Lambda 27231500 544630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11962e+03 1.24014e+04 2.62528e+01 6.23318e+01 -9.08970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49534e+04 -1.53302e+04 -1.25571e+05 3.16606e+04 -9.39103e+04 Temperature Pressure (bar) Constr. rmsd 3.02849e+02 1.66051e+01 1.95740e-04 DD step 27231999 load imb.: force 17.1% Step Time Lambda 27232000 544640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17843e+03 1.23040e+04 3.27304e+01 7.47649e+01 -9.13899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46406e+04 -1.52945e+04 -1.25735e+05 3.11263e+04 -9.46087e+04 Temperature Pressure (bar) Constr. rmsd 2.97739e+02 -2.88728e+01 1.96274e-04 DD step 27232499 load imb.: force 17.9% Step Time Lambda 27232500 544650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05916e+03 1.21904e+04 4.45539e+01 6.64014e+01 -9.08908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50070e+04 -1.52236e+04 -1.25761e+05 3.13838e+04 -9.43770e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 -1.99773e+01 2.01688e-04 DD step 27232999 load imb.: force 18.0% Step Time Lambda 27233000 544660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95814e+03 1.19537e+04 2.98253e+01 4.85227e+01 -9.10453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40185e+04 -1.51703e+04 -1.25244e+05 3.17875e+04 -9.34565e+04 Temperature Pressure (bar) Constr. rmsd 3.04063e+02 1.61555e+01 2.01218e-04 DD step 27233499 load imb.: force 19.7% Step Time Lambda 27233500 544670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27026e+03 1.23661e+04 2.78590e+01 5.92468e+01 -9.10682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53655e+04 -1.54797e+04 -1.26190e+05 3.17574e+04 -9.44325e+04 Temperature Pressure (bar) Constr. rmsd 3.03775e+02 3.71860e+01 1.98999e-04 DD step 27233999 load imb.: force 17.9% Step Time Lambda 27234000 544680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03129e+03 1.20922e+04 2.05642e+01 4.26962e+01 -9.09153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53609e+04 -1.53015e+04 -1.26391e+05 3.14335e+04 -9.49574e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 9.40745e+01 2.02250e-04 DD step 27234499 load imb.: force 20.3% Step Time Lambda 27234500 544690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09303e+03 1.22353e+04 3.11843e+01 5.55056e+01 -9.09089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48047e+04 -1.52418e+04 -1.25540e+05 3.15144e+04 -9.40259e+04 Temperature Pressure (bar) Constr. rmsd 3.01451e+02 -4.81301e+00 1.94013e-04 DD step 27234999 load imb.: force 21.7% Step Time Lambda 27235000 544700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86494e+03 1.22281e+04 1.96635e+01 4.58335e+01 -9.11285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51135e+04 -1.52397e+04 -1.26323e+05 3.18137e+04 -9.45095e+04 Temperature Pressure (bar) Constr. rmsd 3.04314e+02 -4.75423e+01 2.01056e-04 DD step 27235499 load imb.: force 20.6% Step Time Lambda 27235500 544710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95123e+03 1.18637e+04 2.23076e+01 4.61822e+01 -9.04734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39818e+04 -1.51537e+04 -1.24725e+05 3.13903e+04 -9.33351e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 2.42048e+01 1.86849e-04 DD step 27235999 load imb.: force 22.2% Step Time Lambda 27236000 544720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02639e+03 1.21986e+04 3.56952e+01 5.84567e+01 -9.13695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49038e+04 -1.51375e+04 -1.26092e+05 3.11631e+04 -9.49285e+04 Temperature Pressure (bar) Constr. rmsd 2.98091e+02 -2.16617e+01 1.84445e-04 DD step 27236499 load imb.: force 20.3% Step Time Lambda 27236500 544730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98699e+03 1.23206e+04 2.83120e+01 5.82181e+01 -9.11978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50211e+04 -1.51201e+04 -1.25945e+05 3.11091e+04 -9.48356e+04 Temperature Pressure (bar) Constr. rmsd 2.97574e+02 8.76151e+00 1.79823e-04 DD step 27236999 load imb.: force 23.5% Step Time Lambda 27237000 544740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02798e+03 1.23627e+04 3.34685e+01 5.34402e+01 -9.15858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45962e+04 -1.53928e+04 -1.26097e+05 3.13397e+04 -9.47574e+04 Temperature Pressure (bar) Constr. rmsd 2.99780e+02 -4.51468e+01 1.86250e-04 DD step 27237499 load imb.: force 22.1% Step Time Lambda 27237500 544750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10833e+03 1.20773e+04 2.31570e+01 4.51965e+01 -9.08442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46867e+04 -1.52614e+04 -1.25538e+05 3.13452e+04 -9.41931e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 -8.39124e+01 2.02120e-04 DD step 27237999 load imb.: force 20.8% Step Time Lambda 27238000 544760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22633e+03 1.22399e+04 3.96996e+01 5.80172e+01 -9.12732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47712e+04 -1.51539e+04 -1.25634e+05 3.13415e+04 -9.42929e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 -8.93095e+01 1.90637e-04 DD step 27238499 load imb.: force 19.7% Step Time Lambda 27238500 544770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07108e+03 1.21469e+04 3.87623e+01 4.86618e+01 -9.14771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47769e+04 -1.52484e+04 -1.26197e+05 3.09892e+04 -9.52079e+04 Temperature Pressure (bar) Constr. rmsd 2.96427e+02 -6.72779e+01 1.93236e-04 DD step 27238999 load imb.: force 20.6% Step Time Lambda 27239000 544780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99919e+03 1.21973e+04 2.93465e+01 6.16304e+01 -9.15944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47542e+04 -1.51534e+04 -1.26214e+05 3.10306e+04 -9.51839e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 -4.69086e+01 1.87192e-04 DD step 27239499 load imb.: force 20.1% Step Time Lambda 27239500 544790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02953e+03 1.23155e+04 2.88708e+01 6.08554e+01 -9.11227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47040e+04 -1.51875e+04 -1.25579e+05 3.18869e+04 -9.36925e+04 Temperature Pressure (bar) Constr. rmsd 3.05014e+02 -3.66742e+01 2.06941e-04 DD step 27239999 load imb.: force 19.6% Step Time Lambda 27240000 544800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10779e+03 1.20812e+04 2.75270e+01 4.79393e+01 -9.10848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45979e+04 -1.52998e+04 -1.25718e+05 3.11526e+04 -9.45654e+04 Temperature Pressure (bar) Constr. rmsd 2.97990e+02 3.55819e+01 1.88272e-04 DD step 27240499 load imb.: force 19.6% Step Time Lambda 27240500 544810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27089e+03 1.22655e+04 3.86012e+01 6.57036e+01 -9.16132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51794e+04 -1.54188e+04 -1.26571e+05 3.13311e+04 -9.52397e+04 Temperature Pressure (bar) Constr. rmsd 2.99697e+02 2.56784e+01 1.95189e-04 DD step 27240999 load imb.: force 17.8% Step Time Lambda 27241000 544820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28935e+03 1.22301e+04 2.41900e+01 5.41550e+01 -9.10266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51465e+04 -1.54042e+04 -1.25979e+05 3.11972e+04 -9.47823e+04 Temperature Pressure (bar) Constr. rmsd 2.98416e+02 -2.78683e+01 1.97869e-04 DD step 27241499 load imb.: force 19.1% Step Time Lambda 27241500 544830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97072e+03 1.22903e+04 1.70684e+01 5.91119e+01 -9.10020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48207e+04 -1.52846e+04 -1.25770e+05 3.13600e+04 -9.44100e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 2.44542e+01 2.04486e-04 DD step 27241999 load imb.: force 19.9% Step Time Lambda 27242000 544840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95697e+03 1.23113e+04 5.44234e+01 3.97481e+01 -9.09446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51710e+04 -1.53265e+04 -1.26080e+05 3.15536e+04 -9.45261e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 -3.36745e+01 2.00272e-04 DD step 27242499 load imb.: force 24.1% Step Time Lambda 27242500 544850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10287e+03 1.21526e+04 1.88297e+01 7.66568e+01 -9.09480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43246e+04 -1.51940e+04 -1.25116e+05 3.11444e+04 -9.39713e+04 Temperature Pressure (bar) Constr. rmsd 2.97911e+02 -3.86594e+01 1.87891e-04 DD step 27242999 load imb.: force 22.2% Step Time Lambda 27243000 544860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94138e+03 1.23312e+04 3.47572e+01 7.23028e+01 -9.11407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53108e+04 -1.52064e+04 -1.26278e+05 3.06383e+04 -9.56400e+04 Temperature Pressure (bar) Constr. rmsd 2.93070e+02 8.08134e+01 1.90715e-04 DD step 27243499 load imb.: force 22.4% Step Time Lambda 27243500 544870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98195e+03 1.23251e+04 2.68739e+01 6.52422e+01 -9.10957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50002e+04 -1.51543e+04 -1.25851e+05 3.13155e+04 -9.45355e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 -1.89003e+01 1.99917e-04 DD step 27243999 load imb.: force 22.9% Step Time Lambda 27244000 544880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80782e+03 1.24382e+04 3.62644e+01 6.68948e+01 -9.10283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48406e+04 -1.52504e+04 -1.25770e+05 3.16870e+04 -9.40831e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 7.25041e+00 2.02407e-04 DD step 27244499 load imb.: force 19.3% Step Time Lambda 27244500 544890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08238e+03 1.24199e+04 3.69159e+01 6.53919e+01 -9.09402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49170e+04 -1.52612e+04 -1.25514e+05 3.09631e+04 -9.45507e+04 Temperature Pressure (bar) Constr. rmsd 2.96178e+02 1.48409e+00 1.94043e-04 DD step 27244999 load imb.: force 24.3% Step Time Lambda 27245000 544900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13498e+03 1.24194e+04 3.03673e+01 4.91478e+01 -9.11279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50597e+04 -1.52763e+04 -1.25830e+05 3.16082e+04 -9.42218e+04 Temperature Pressure (bar) Constr. rmsd 3.02348e+02 3.66491e+01 1.91423e-04 DD step 27245499 load imb.: force 24.7% Step Time Lambda 27245500 544910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06198e+03 1.22317e+04 4.68032e+01 6.48467e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52609e+04 -1.53530e+04 -1.26399e+05 3.16044e+04 -9.47947e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 -3.98791e+01 1.96029e-04 DD step 27245999 load imb.: force 19.9% Step Time Lambda 27246000 544920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19729e+03 1.22041e+04 7.46880e+01 8.65105e+01 -9.14158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48195e+04 -1.52770e+04 -1.25950e+05 3.19133e+04 -9.40363e+04 Temperature Pressure (bar) Constr. rmsd 3.05267e+02 3.40393e+01 1.94990e-04 DD step 27246499 load imb.: force 19.2% Step Time Lambda 27246500 544930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25906e+03 1.22892e+04 3.93663e+01 7.60149e+01 -9.10429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49815e+04 -1.53437e+04 -1.25704e+05 3.12967e+04 -9.44078e+04 Temperature Pressure (bar) Constr. rmsd 2.99368e+02 -1.14837e+02 2.04603e-04 DD step 27246999 load imb.: force 17.9% Step Time Lambda 27247000 544940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00447e+03 1.23570e+04 3.72210e+01 5.66683e+01 -9.10027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50320e+04 -1.53388e+04 -1.25918e+05 3.15535e+04 -9.43646e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 -1.01984e+01 1.98829e-04 DD step 27247499 load imb.: force 21.2% Step Time Lambda 27247500 544950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21538e+03 1.22739e+04 3.48984e+01 5.54618e+01 -9.05691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53921e+04 -1.54060e+04 -1.25787e+05 3.13486e+04 -9.44389e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 3.42242e+01 1.99032e-04 DD step 27247999 load imb.: force 20.5% Step Time Lambda 27248000 544960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20225e+03 1.22066e+04 2.40115e+01 6.21708e+01 -9.11843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50964e+04 -1.53175e+04 -1.26103e+05 3.14809e+04 -9.46223e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 7.52192e+01 2.05941e-04 DD step 27248499 load imb.: force 20.0% Step Time Lambda 27248500 544970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02171e+03 1.20423e+04 2.94676e+01 6.98517e+01 -9.06820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47831e+04 -1.51764e+04 -1.25478e+05 3.14679e+04 -9.40102e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 1.63724e+01 2.03400e-04 DD step 27248999 load imb.: force 21.0% Step Time Lambda 27249000 544980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34423e+03 1.22992e+04 4.81413e+01 5.65421e+01 -9.15173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50721e+04 -1.53331e+04 -1.26174e+05 3.15313e+04 -9.46430e+04 Temperature Pressure (bar) Constr. rmsd 3.01612e+02 -4.11388e+01 1.98149e-04 DD step 27249499 load imb.: force 20.8% Step Time Lambda 27249500 544990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09003e+03 1.20789e+04 3.15222e+01 4.36692e+01 -9.05008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46363e+04 -1.51439e+04 -1.25037e+05 3.12137e+04 -9.38232e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 2.57654e+01 1.94004e-04 DD step 27249999 load imb.: force 21.4% Step Time Lambda 27250000 545000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87596e+03 1.22770e+04 2.58468e+01 8.31514e+01 -9.08224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45473e+04 -1.51475e+04 -1.25255e+05 3.15881e+04 -9.36670e+04 Temperature Pressure (bar) Constr. rmsd 3.02156e+02 -6.04376e+01 1.98459e-04 DD step 27250499 load imb.: force 20.0% Step Time Lambda 27250500 545010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85870e+03 1.20631e+04 3.27309e+01 7.92495e+01 -9.11110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43672e+04 -1.51321e+04 -1.25576e+05 3.13658e+04 -9.42107e+04 Temperature Pressure (bar) Constr. rmsd 3.00029e+02 1.34145e+01 1.94611e-04 DD step 27250999 load imb.: force 19.2% Step Time Lambda 27251000 545020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05321e+03 1.22439e+04 4.07357e+01 6.22038e+01 -9.06589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53051e+04 -1.52664e+04 -1.25830e+05 3.23444e+04 -9.34861e+04 Temperature Pressure (bar) Constr. rmsd 3.09390e+02 5.41295e+00 2.06750e-04 DD step 27251499 load imb.: force 20.2% Step Time Lambda 27251500 545030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12101e+03 1.19932e+04 1.79115e+01 8.04025e+01 -9.09139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47788e+04 -1.52324e+04 -1.25713e+05 3.07466e+04 -9.49660e+04 Temperature Pressure (bar) Constr. rmsd 2.94106e+02 5.41217e+01 1.95813e-04 DD step 27251999 load imb.: force 20.5% Step Time Lambda 27252000 545040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96515e+03 1.22523e+04 3.95736e+01 8.67427e+01 -9.09803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49144e+04 -1.51090e+04 -1.25660e+05 3.05493e+04 -9.51107e+04 Temperature Pressure (bar) Constr. rmsd 2.92219e+02 1.28312e+01 1.83696e-04 DD step 27252499 load imb.: force 21.5% Step Time Lambda 27252500 545050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15495e+03 1.21812e+04 3.95636e+01 4.84519e+01 -9.13499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50061e+04 -1.52643e+04 -1.26196e+05 3.15042e+04 -9.46919e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 -7.96111e+01 2.07227e-04 DD step 27252999 load imb.: force 19.8% Step Time Lambda 27253000 545060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88316e+03 1.24562e+04 3.43573e+01 4.78994e+01 -9.11411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49212e+04 -1.52165e+04 -1.25857e+05 3.12619e+04 -9.45953e+04 Temperature Pressure (bar) Constr. rmsd 2.99035e+02 2.54161e+01 1.98924e-04 DD step 27253499 load imb.: force 22.0% Step Time Lambda 27253500 545070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08062e+03 1.26136e+04 1.38243e+01 5.82928e+01 -9.13113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52599e+04 -1.54828e+04 -1.26288e+05 3.11535e+04 -9.51341e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 -1.53024e+02 1.98515e-04 DD step 27253999 load imb.: force 20.9% Step Time Lambda 27254000 545080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17329e+03 1.21530e+04 3.07216e+01 6.31220e+01 -9.17627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47514e+04 -1.51575e+04 -1.26251e+05 3.14647e+04 -9.47867e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 -3.30202e+01 1.85444e-04 DD step 27254499 load imb.: force 23.0% Step Time Lambda 27254500 545090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91341e+03 1.23116e+04 3.14562e+01 7.05969e+01 -9.11700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49028e+04 -1.51815e+04 -1.25927e+05 3.15430e+04 -9.43843e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 -5.73527e+01 2.09198e-04 DD step 27254999 load imb.: force 22.1% Step Time Lambda 27255000 545100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07738e+03 1.20395e+04 2.59311e+01 7.62427e+01 -9.13260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40543e+04 -1.50832e+04 -1.25244e+05 3.13974e+04 -9.38469e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 7.16617e+00 1.96902e-04 DD step 27255499 load imb.: force 18.6% Step Time Lambda 27255500 545110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93574e+03 1.21664e+04 4.38415e+01 8.67342e+01 -9.07313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50195e+04 -1.51619e+04 -1.25680e+05 3.11652e+04 -9.45148e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 6.78434e+01 1.98240e-04 DD step 27255999 load imb.: force 19.5% Step Time Lambda 27256000 545120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04963e+03 1.21769e+04 3.31175e+01 5.45148e+01 -9.08158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43055e+04 -1.51141e+04 -1.24921e+05 3.15944e+04 -9.33269e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 -2.51657e+01 2.00132e-04 DD step 27256499 load imb.: force 23.5% Step Time Lambda 27256500 545130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06219e+03 1.21357e+04 2.96177e+01 7.79579e+01 -9.09228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45390e+04 -1.51287e+04 -1.25285e+05 3.18694e+04 -9.34155e+04 Temperature Pressure (bar) Constr. rmsd 3.04847e+02 2.60736e+01 2.01585e-04 DD step 27256999 load imb.: force 18.9% Step Time Lambda 27257000 545140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87603e+03 1.22749e+04 2.96578e+01 5.57759e+01 -9.09834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47614e+04 -1.51389e+04 -1.25647e+05 3.17407e+04 -9.39065e+04 Temperature Pressure (bar) Constr. rmsd 3.03616e+02 -1.26070e+01 2.07175e-04 DD step 27257499 load imb.: force 20.1% Step Time Lambda 27257500 545150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16212e+03 1.21899e+04 3.57183e+01 5.23933e+01 -9.07450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47419e+04 -1.52614e+04 -1.25308e+05 3.14504e+04 -9.38578e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 -1.40992e+01 1.94056e-04 DD step 27257999 load imb.: force 18.2% Step Time Lambda 27258000 545160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98448e+03 1.21266e+04 3.95683e+01 1.04779e+02 -9.14155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46090e+04 -1.52817e+04 -1.26051e+05 3.17790e+04 -9.42717e+04 Temperature Pressure (bar) Constr. rmsd 3.03982e+02 6.21076e+01 2.07058e-04 DD step 27258499 load imb.: force 18.8% Step Time Lambda 27258500 545170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21311e+03 1.21520e+04 3.59005e+01 5.35777e+01 -9.14816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49353e+04 -1.52198e+04 -1.26182e+05 3.10216e+04 -9.51605e+04 Temperature Pressure (bar) Constr. rmsd 2.96737e+02 -2.37207e+01 1.95797e-04 DD step 27258999 load imb.: force 18.5% Step Time Lambda 27259000 545180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11495e+03 1.22378e+04 3.35132e+01 5.27303e+01 -9.11303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49088e+04 -1.53438e+04 -1.25944e+05 3.13357e+04 -9.46082e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 -2.15506e+01 1.96410e-04 DD step 27259499 load imb.: force 18.9% Step Time Lambda 27259500 545190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27111e+03 1.23404e+04 2.74152e+01 7.49238e+01 -9.05259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51918e+04 -1.52158e+04 -1.25220e+05 3.14111e+04 -9.38087e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 1.57087e+02 1.81454e-04 DD step 27259999 load imb.: force 19.0% Step Time Lambda 27260000 545200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14496e+03 1.22827e+04 3.91070e+01 6.16833e+01 -9.10559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49407e+04 -1.52291e+04 -1.25697e+05 3.17756e+04 -9.39217e+04 Temperature Pressure (bar) Constr. rmsd 3.03949e+02 -6.90759e+00 1.98441e-04 DD step 27260499 load imb.: force 18.6% Step Time Lambda 27260500 545210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04140e+03 1.21637e+04 2.12522e+01 5.89568e+01 -9.08780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50661e+04 -1.51992e+04 -1.25858e+05 3.11102e+04 -9.47478e+04 Temperature Pressure (bar) Constr. rmsd 2.97584e+02 3.95968e+01 2.06851e-04 DD step 27260999 load imb.: force 21.6% Step Time Lambda 27261000 545220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19678e+03 1.24274e+04 2.63050e+01 6.54305e+01 -9.14037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52730e+04 -1.53743e+04 -1.26335e+05 3.11241e+04 -9.52110e+04 Temperature Pressure (bar) Constr. rmsd 2.97717e+02 -1.05972e+01 1.91000e-04 DD step 27261499 load imb.: force 18.8% Step Time Lambda 27261500 545230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19925e+03 1.22291e+04 3.38825e+01 5.27773e+01 -9.15847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52573e+04 -1.52075e+04 -1.26535e+05 3.15120e+04 -9.50225e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 4.12148e+01 2.02614e-04 DD step 27261999 load imb.: force 21.1% Step Time Lambda 27262000 545240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94162e+03 1.21620e+04 2.17944e+01 6.20864e+01 -9.10288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41110e+04 -1.51773e+04 -1.25130e+05 3.13469e+04 -9.37827e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 -7.21676e+00 2.06025e-04 DD step 27262499 load imb.: force 22.9% Step Time Lambda 27262500 545250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22193e+03 1.24052e+04 2.55317e+01 5.36443e+01 -9.11993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46809e+04 -1.52412e+04 -1.25415e+05 3.14720e+04 -9.39430e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 -3.37684e+01 1.85032e-04 DD step 27262999 load imb.: force 24.1% Step Time Lambda 27263000 545260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03400e+03 1.21677e+04 2.10459e+01 6.17761e+01 -9.12442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43240e+04 -1.51395e+04 -1.25423e+05 3.18011e+04 -9.36220e+04 Temperature Pressure (bar) Constr. rmsd 3.04193e+02 -4.90953e+01 1.93541e-04 DD step 27263499 load imb.: force 20.2% Step Time Lambda 27263500 545270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85909e+03 1.22014e+04 2.12758e+01 6.71625e+01 -9.11330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44863e+04 -1.51025e+04 -1.25573e+05 3.16140e+04 -9.39590e+04 Temperature Pressure (bar) Constr. rmsd 3.02403e+02 -4.83095e+00 1.98372e-04 DD step 27263999 load imb.: force 21.0% Step Time Lambda 27264000 545280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91636e+03 1.21175e+04 2.62178e+01 6.49114e+01 -9.04302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48745e+04 -1.51733e+04 -1.25353e+05 3.13855e+04 -9.39676e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 1.41241e+02 1.84038e-04 DD step 27264499 load imb.: force 21.0% Step Time Lambda 27264500 545290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12994e+03 1.23620e+04 2.77705e+01 5.61128e+01 -9.18118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48730e+04 -1.52404e+04 -1.26349e+05 3.15484e+04 -9.48008e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 7.87593e+00 2.00215e-04 DD step 27264999 load imb.: force 19.9% Step Time Lambda 27265000 545300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10422e+03 1.21055e+04 2.68886e+01 6.53763e+01 -9.15334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48412e+04 -1.51373e+04 -1.26210e+05 3.16008e+04 -9.46091e+04 Temperature Pressure (bar) Constr. rmsd 3.02277e+02 5.67199e+01 1.89296e-04 DD step 27265499 load imb.: force 18.5% Step Time Lambda 27265500 545310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04685e+03 1.22155e+04 4.25533e+01 6.40065e+01 -9.14267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45020e+04 -1.52687e+04 -1.25829e+05 3.16423e+04 -9.41862e+04 Temperature Pressure (bar) Constr. rmsd 3.02674e+02 -4.69209e+01 2.05292e-04 DD step 27265999 load imb.: force 20.2% Step Time Lambda 27266000 545320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23925e+03 1.19891e+04 2.63815e+01 7.08663e+01 -9.13633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41710e+04 -1.52164e+04 -1.25425e+05 3.16080e+04 -9.38170e+04 Temperature Pressure (bar) Constr. rmsd 3.02346e+02 8.52134e+01 1.97170e-04 DD step 27266499 load imb.: force 20.5% Step Time Lambda 27266500 545330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16768e+03 1.23867e+04 2.85230e+01 5.10674e+01 -9.19692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51054e+04 -1.52563e+04 -1.26697e+05 3.13512e+04 -9.53458e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 -1.11844e+02 2.00466e-04 DD step 27266999 load imb.: force 20.6% Step Time Lambda 27267000 545340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92290e+03 1.24692e+04 1.91515e+01 4.81396e+01 -9.13391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49895e+04 -1.52969e+04 -1.26166e+05 3.07804e+04 -9.53855e+04 Temperature Pressure (bar) Constr. rmsd 2.94430e+02 -1.05849e+02 1.81363e-04 DD step 27267499 load imb.: force 18.8% Step Time Lambda 27267500 545350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06103e+03 1.21684e+04 5.64773e+01 4.51114e+01 -9.12750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45947e+04 -1.51531e+04 -1.25692e+05 3.13470e+04 -9.43448e+04 Temperature Pressure (bar) Constr. rmsd 2.99850e+02 4.84969e+01 1.96193e-04 DD step 27267999 load imb.: force 18.8% Step Time Lambda 27268000 545360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16236e+03 1.22549e+04 2.31642e+01 5.23185e+01 -9.11573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46707e+04 -1.52370e+04 -1.25572e+05 3.13174e+04 -9.42549e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 1.25353e+01 1.90682e-04 DD step 27268499 load imb.: force 17.8% Step Time Lambda 27268500 545370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18354e+03 1.22702e+04 2.49685e+01 6.15226e+01 -9.13538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50031e+04 -1.52743e+04 -1.26091e+05 3.11838e+04 -9.49072e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 5.63995e+01 1.99101e-04 DD step 27268999 load imb.: force 22.8% Step Time Lambda 27269000 545380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08943e+03 1.23485e+04 4.59950e+01 7.10706e+01 -9.05647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45218e+04 -1.53730e+04 -1.24905e+05 3.15824e+04 -9.33221e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 2.47434e+01 2.03047e-04 DD step 27269499 load imb.: force 21.6% Step Time Lambda 27269500 545390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05928e+03 1.24440e+04 2.04798e+01 5.62244e+01 -9.08682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54504e+04 -1.53561e+04 -1.26095e+05 3.15875e+04 -9.45073e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 -1.03554e+02 1.96291e-04 DD step 27269999 load imb.: force 19.2% Step Time Lambda 27270000 545400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05192e+03 1.20727e+04 3.93246e+01 5.16128e+01 -9.14885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41006e+04 -1.50769e+04 -1.25451e+05 3.12817e+04 -9.41689e+04 Temperature Pressure (bar) Constr. rmsd 2.99225e+02 -1.85645e+01 1.85944e-04 DD step 27270499 load imb.: force 22.1% Step Time Lambda 27270500 545410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15868e+03 1.23185e+04 2.21056e+01 9.45435e+01 -9.11778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49228e+04 -1.53866e+04 -1.25893e+05 3.10695e+04 -9.48239e+04 Temperature Pressure (bar) Constr. rmsd 2.97195e+02 -2.79772e+01 2.07835e-04 DD step 27270999 load imb.: force 21.4% Step Time Lambda 27271000 545420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39306e+03 1.23774e+04 1.71946e+01 7.85377e+01 -9.17372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49532e+04 -1.53226e+04 -1.26147e+05 3.13456e+04 -9.48011e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 -1.79976e+01 1.97970e-04 DD step 27271499 load imb.: force 20.3% Step Time Lambda 27271500 545430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14964e+03 1.24809e+04 2.69692e+01 7.15949e+01 -9.13275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50711e+04 -1.54540e+04 -1.26123e+05 3.10989e+04 -9.50245e+04 Temperature Pressure (bar) Constr. rmsd 2.97476e+02 -4.59153e+01 1.87692e-04 DD step 27271999 load imb.: force 21.4% Step Time Lambda 27272000 545440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08928e+03 1.23843e+04 2.62169e+01 4.47345e+01 -9.13536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51030e+04 -1.53776e+04 -1.26290e+05 3.07628e+04 -9.55269e+04 Temperature Pressure (bar) Constr. rmsd 2.94261e+02 -2.32350e+01 2.00867e-04 DD step 27272499 load imb.: force 19.5% Step Time Lambda 27272500 545450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24591e+03 1.21378e+04 3.14955e+01 5.32528e+01 -9.13862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50672e+04 -1.51348e+04 -1.26120e+05 3.15392e+04 -9.45806e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 1.28808e+01 2.08827e-04 DD step 27272999 load imb.: force 19.2% Step Time Lambda 27273000 545460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01387e+03 1.20140e+04 4.29772e+01 7.22889e+01 -9.12039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46486e+04 -1.50605e+04 -1.25770e+05 3.10911e+04 -9.46788e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 2.84354e+01 2.06617e-04 DD step 27273499 load imb.: force 20.6% Step Time Lambda 27273500 545470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02256e+03 1.24282e+04 1.52175e+01 6.16512e+01 -9.12463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50585e+04 -1.51998e+04 -1.25977e+05 3.09122e+04 -9.50646e+04 Temperature Pressure (bar) Constr. rmsd 2.95690e+02 -4.80480e+01 2.00432e-04 DD step 27273999 load imb.: force 21.5% Step Time Lambda 27274000 545480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06449e+03 1.24377e+04 3.00114e+01 7.04424e+01 -9.12031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46310e+04 -1.52037e+04 -1.25435e+05 3.12714e+04 -9.41638e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 -1.01163e+01 2.01833e-04 DD step 27274499 load imb.: force 21.8% Step Time Lambda 27274500 545490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08336e+03 1.24185e+04 3.10632e+01 4.41121e+01 -9.05236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59086e+04 -1.53874e+04 -1.26242e+05 3.16030e+04 -9.46394e+04 Temperature Pressure (bar) Constr. rmsd 3.02299e+02 1.19117e+02 1.99214e-04 DD step 27274999 load imb.: force 23.5% Step Time Lambda 27275000 545500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87711e+03 1.22433e+04 3.57519e+01 7.42939e+01 -9.09810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47979e+04 -1.52250e+04 -1.25773e+05 3.14534e+04 -9.43200e+04 Temperature Pressure (bar) Constr. rmsd 3.00867e+02 7.36059e+01 2.06455e-04 DD step 27275499 load imb.: force 15.5% Step Time Lambda 27275500 545510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89433e+03 1.20049e+04 3.07041e+01 5.78423e+01 -9.14125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41479e+04 -1.50127e+04 -1.25585e+05 3.14786e+04 -9.41066e+04 Temperature Pressure (bar) Constr. rmsd 3.01109e+02 1.55353e+01 1.97916e-04 DD step 27275999 load imb.: force 19.5% Step Time Lambda 27276000 545520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12915e+03 1.22650e+04 2.19955e+01 7.92420e+01 -9.19227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44935e+04 -1.52766e+04 -1.26198e+05 3.13543e+04 -9.48432e+04 Temperature Pressure (bar) Constr. rmsd 2.99919e+02 6.65037e+00 1.95793e-04 DD step 27276499 load imb.: force 19.7% Step Time Lambda 27276500 545530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01965e+03 1.19413e+04 3.16644e+01 7.30199e+01 -9.13096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39618e+04 -1.50304e+04 -1.25236e+05 3.18260e+04 -9.34101e+04 Temperature Pressure (bar) Constr. rmsd 3.04431e+02 -5.07897e+00 1.91104e-04 DD step 27276999 load imb.: force 19.6% Step Time Lambda 27277000 545540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07066e+03 1.24332e+04 2.74473e+01 7.32013e+01 -9.07165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54118e+04 -1.52008e+04 -1.25725e+05 3.17438e+04 -9.39808e+04 Temperature Pressure (bar) Constr. rmsd 3.03645e+02 -2.92468e+01 1.98652e-04 DD step 27277499 load imb.: force 19.8% Step Time Lambda 27277500 545550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94687e+03 1.24702e+04 3.10427e+01 8.21248e+01 -9.11625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51161e+04 -1.52175e+04 -1.25966e+05 3.11322e+04 -9.48338e+04 Temperature Pressure (bar) Constr. rmsd 2.97795e+02 1.21980e+02 2.01651e-04 DD step 27277999 load imb.: force 19.2% Step Time Lambda 27278000 545560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88011e+03 1.23744e+04 2.83945e+01 6.05663e+01 -9.11195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48561e+04 -1.51424e+04 -1.25774e+05 3.14826e+04 -9.42918e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 1.09278e+01 2.06462e-04 DD step 27278499 load imb.: force 24.3% Step Time Lambda 27278500 545570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14612e+03 1.21685e+04 4.48293e+01 6.45217e+01 -9.09005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38831e+04 -1.51552e+04 -1.24515e+05 3.10595e+04 -9.34554e+04 Temperature Pressure (bar) Constr. rmsd 2.97099e+02 -4.54263e+01 1.85480e-04 DD step 27278999 load imb.: force 19.1% Step Time Lambda 27279000 545580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95952e+03 1.21016e+04 2.57985e+01 3.97761e+01 -9.16874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43697e+04 -1.51772e+04 -1.26108e+05 3.12466e+04 -9.48610e+04 Temperature Pressure (bar) Constr. rmsd 2.98889e+02 -8.18661e+00 1.87667e-04 DD step 27279499 load imb.: force 18.8% Step Time Lambda 27279500 545590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11111e+03 1.21786e+04 2.18876e+01 5.22615e+01 -9.13262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49080e+04 -1.50764e+04 -1.25947e+05 3.19597e+04 -9.39869e+04 Temperature Pressure (bar) Constr. rmsd 3.05711e+02 -1.92899e+01 1.91910e-04 DD step 27279999 load imb.: force 20.0% Step Time Lambda 27280000 545600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88538e+03 1.23007e+04 2.83604e+01 4.10739e+01 -9.12674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51918e+04 -1.52806e+04 -1.26484e+05 3.19605e+04 -9.45238e+04 Temperature Pressure (bar) Constr. rmsd 3.05718e+02 7.53615e+01 1.95363e-04 DD step 27280499 load imb.: force 20.5% Step Time Lambda 27280500 545610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26573e+03 1.24343e+04 3.26639e+01 7.49942e+01 -9.20010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50423e+04 -1.53222e+04 -1.26558e+05 3.16763e+04 -9.48815e+04 Temperature Pressure (bar) Constr. rmsd 3.03000e+02 -5.81153e+01 1.91515e-04 DD step 27280999 load imb.: force 18.8% Step Time Lambda 27281000 545620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90619e+03 1.23268e+04 2.42802e+01 7.05790e+01 -9.05212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52077e+04 -1.51854e+04 -1.25586e+05 3.11082e+04 -9.44782e+04 Temperature Pressure (bar) Constr. rmsd 2.97565e+02 -4.90825e+01 1.83259e-04 DD step 27281499 load imb.: force 17.4% Step Time Lambda 27281500 545630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28756e+03 1.23606e+04 2.20968e+01 6.25121e+01 -9.18095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48303e+04 -1.54398e+04 -1.26347e+05 3.14622e+04 -9.48845e+04 Temperature Pressure (bar) Constr. rmsd 3.00952e+02 5.64680e+01 1.99711e-04 DD step 27281999 load imb.: force 16.9% Step Time Lambda 27282000 545640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21016e+03 1.20836e+04 2.16681e+01 7.73319e+01 -9.14278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40510e+04 -1.51401e+04 -1.25226e+05 3.16412e+04 -9.35849e+04 Temperature Pressure (bar) Constr. rmsd 3.02664e+02 -1.89073e+00 1.96965e-04 DD step 27282499 load imb.: force 20.2% Step Time Lambda 27282500 545650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11348e+03 1.22022e+04 4.59844e+01 4.50402e+01 -9.15059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48272e+04 -1.53215e+04 -1.26248e+05 3.14476e+04 -9.48002e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 3.59601e+01 1.92523e-04 DD step 27282999 load imb.: force 18.8% Step Time Lambda 27283000 545660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06472e+03 1.19725e+04 4.02213e+01 5.05713e+01 -9.09947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42656e+04 -1.51269e+04 -1.25259e+05 3.17585e+04 -9.35007e+04 Temperature Pressure (bar) Constr. rmsd 3.03785e+02 -2.82376e+00 1.98852e-04 DD step 27283499 load imb.: force 20.9% Step Time Lambda 27283500 545670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99834e+03 1.20303e+04 3.48452e+01 6.14141e+01 -9.11630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43529e+04 -1.49944e+04 -1.25385e+05 3.08966e+04 -9.44886e+04 Temperature Pressure (bar) Constr. rmsd 2.95541e+02 -2.84205e+01 1.95970e-04 DD step 27283999 load imb.: force 18.7% Step Time Lambda 27284000 545680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03850e+03 1.20811e+04 2.56516e+01 7.00959e+01 -9.12947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45348e+04 -1.52375e+04 -1.25852e+05 3.14992e+04 -9.43524e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 -1.04065e+01 2.09463e-04 DD step 27284499 load imb.: force 21.9% Step Time Lambda 27284500 545690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28652e+03 1.20015e+04 2.89332e+01 7.07316e+01 -9.13722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39238e+04 -1.51528e+04 -1.25061e+05 3.10133e+04 -9.40479e+04 Temperature Pressure (bar) Constr. rmsd 2.96657e+02 4.00437e+01 1.87000e-04 DD step 27284999 load imb.: force 20.8% Step Time Lambda 27285000 545700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90218e+03 1.23586e+04 2.50188e+01 7.17109e+01 -9.13017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47875e+04 -1.52882e+04 -1.26020e+05 3.13760e+04 -9.46440e+04 Temperature Pressure (bar) Constr. rmsd 3.00126e+02 -6.32747e+01 1.84898e-04 DD step 27285499 load imb.: force 21.1% Step Time Lambda 27285500 545710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05520e+03 1.21196e+04 3.20350e+01 5.58030e+01 -9.13709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49372e+04 -1.51442e+04 -1.26190e+05 3.10499e+04 -9.51397e+04 Temperature Pressure (bar) Constr. rmsd 2.97008e+02 4.87315e+00 1.95096e-04 DD step 27285999 load imb.: force 21.3% Step Time Lambda 27286000 545720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05262e+03 1.22871e+04 2.50381e+01 6.76433e+01 -9.07178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52378e+04 -1.53679e+04 -1.25891e+05 3.12471e+04 -9.46441e+04 Temperature Pressure (bar) Constr. rmsd 2.98893e+02 -6.59583e+01 2.07183e-04 DD step 27286499 load imb.: force 18.7% Step Time Lambda 27286500 545730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08730e+03 1.21260e+04 3.49733e+01 5.11882e+01 -9.12676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41342e+04 -1.52656e+04 -1.25368e+05 3.17750e+04 -9.35929e+04 Temperature Pressure (bar) Constr. rmsd 3.03943e+02 -4.79756e+01 1.87066e-04 DD step 27286999 load imb.: force 21.4% Step Time Lambda 27287000 545740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08670e+03 1.21767e+04 2.67173e+01 9.97122e+01 -9.14397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45922e+04 -1.52434e+04 -1.25885e+05 3.11622e+04 -9.47232e+04 Temperature Pressure (bar) Constr. rmsd 2.98082e+02 4.93923e+01 1.82445e-04 DD step 27287499 load imb.: force 19.4% Step Time Lambda 27287500 545750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13645e+03 1.22814e+04 3.26057e+01 6.62171e+01 -9.15145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45225e+04 -1.54300e+04 -1.25950e+05 3.14844e+04 -9.44659e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 -1.31854e+02 2.01245e-04 DD step 27287999 load imb.: force 18.2% Step Time Lambda 27288000 545760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91251e+03 1.25250e+04 2.70591e+01 6.70958e+01 -9.13471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51676e+04 -1.52485e+04 -1.26232e+05 3.08132e+04 -9.54183e+04 Temperature Pressure (bar) Constr. rmsd 2.94743e+02 -2.53374e+01 1.89127e-04 DD step 27288499 load imb.: force 19.4% Step Time Lambda 27288500 545770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13235e+03 1.20391e+04 2.23399e+01 5.85987e+01 -9.11475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44189e+04 -1.51801e+04 -1.25494e+05 3.18175e+04 -9.36767e+04 Temperature Pressure (bar) Constr. rmsd 3.04350e+02 -4.44242e+01 1.90649e-04 DD step 27288999 load imb.: force 22.2% Step Time Lambda 27289000 545780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96886e+03 1.20002e+04 3.14167e+01 5.29253e+01 -9.12212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44650e+04 -1.50739e+04 -1.25707e+05 3.13411e+04 -9.43656e+04 Temperature Pressure (bar) Constr. rmsd 2.99793e+02 4.16367e+01 2.01314e-04 DD step 27289499 load imb.: force 22.6% Step Time Lambda 27289500 545790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79991e+03 1.24815e+04 3.02465e+01 8.04905e+01 -9.09931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45191e+04 -1.51892e+04 -1.25309e+05 3.15827e+04 -9.37265e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 3.29312e+00 2.01085e-04 DD step 27289999 load imb.: force 19.7% Step Time Lambda 27290000 545800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13147e+03 1.21356e+04 3.70629e+01 6.80348e+01 -9.08899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46247e+04 -1.52295e+04 -1.25372e+05 3.14295e+04 -9.39426e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 -1.55554e+01 2.14685e-04 DD step 27290499 load imb.: force 21.0% Step Time Lambda 27290500 545810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96803e+03 1.21578e+04 2.48673e+01 7.04975e+01 -9.09698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44331e+04 -1.51513e+04 -1.25333e+05 3.10911e+04 -9.42419e+04 Temperature Pressure (bar) Constr. rmsd 2.97402e+02 -2.01935e+01 1.96953e-04 DD step 27290999 load imb.: force 17.1% Step Time Lambda 27291000 545820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09888e+03 1.22336e+04 3.11780e+01 8.54482e+01 -9.12801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47622e+04 -1.51823e+04 -1.25776e+05 3.15809e+04 -9.41947e+04 Temperature Pressure (bar) Constr. rmsd 3.02086e+02 -6.11890e+01 1.98929e-04 DD step 27291499 load imb.: force 23.8% Step Time Lambda 27291500 545830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98964e+03 1.24324e+04 2.55956e+01 7.58481e+01 -9.14599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55187e+04 -1.53268e+04 -1.26782e+05 3.12864e+04 -9.54955e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 8.23281e+01 2.06257e-04 DD step 27291999 load imb.: force 21.4% Step Time Lambda 27292000 545840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94915e+03 1.22517e+04 1.70082e+01 5.26647e+01 -9.11938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42634e+04 -1.53109e+04 -1.25497e+05 3.14873e+04 -9.40101e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 -2.08060e+01 1.89752e-04 DD step 27292499 load imb.: force 18.6% Step Time Lambda 27292500 545850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06413e+03 1.25580e+04 3.05880e+01 5.69513e+01 -9.09776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58775e+04 -1.54746e+04 -1.26620e+05 3.13523e+04 -9.52678e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 -2.11213e+01 1.97362e-04 DD step 27292999 load imb.: force 19.6% Step Time Lambda 27293000 545860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08193e+03 1.23189e+04 3.66858e+01 4.54848e+01 -9.08373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48191e+04 -1.52421e+04 -1.25415e+05 3.17346e+04 -9.36808e+04 Temperature Pressure (bar) Constr. rmsd 3.03557e+02 -7.70935e+01 2.01056e-04 DD step 27293499 load imb.: force 20.1% Step Time Lambda 27293500 545870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07618e+03 1.22514e+04 4.06095e+01 4.42753e+01 -9.09377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50817e+04 -1.53058e+04 -1.25913e+05 3.13501e+04 -9.45626e+04 Temperature Pressure (bar) Constr. rmsd 2.99879e+02 2.68045e+01 1.85755e-04 DD step 27293999 load imb.: force 18.1% Step Time Lambda 27294000 545880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00513e+03 1.21433e+04 4.25102e+01 7.32230e+01 -9.08748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54467e+04 -1.53338e+04 -1.26391e+05 3.16357e+04 -9.47554e+04 Temperature Pressure (bar) Constr. rmsd 3.02611e+02 3.02312e+01 1.93819e-04 DD step 27294499 load imb.: force 20.2% Step Time Lambda 27294500 545890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07339e+03 1.21720e+04 3.73692e+01 6.12837e+01 -9.12513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49980e+04 -1.53071e+04 -1.26212e+05 3.16356e+04 -9.45769e+04 Temperature Pressure (bar) Constr. rmsd 3.02609e+02 1.97653e+01 2.05907e-04 DD step 27294999 load imb.: force 18.4% Step Time Lambda 27295000 545900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13490e+03 1.22378e+04 2.12271e+01 5.87155e+01 -9.18197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46190e+04 -1.52552e+04 -1.26241e+05 3.12264e+04 -9.50148e+04 Temperature Pressure (bar) Constr. rmsd 2.98696e+02 -1.45071e+01 1.89322e-04 DD step 27295499 load imb.: force 24.3% Step Time Lambda 27295500 545910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17143e+03 1.22900e+04 1.88592e+01 6.42275e+01 -9.18356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52321e+04 -1.54639e+04 -1.26987e+05 3.12647e+04 -9.57224e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 3.63310e+00 1.99004e-04 DD step 27295999 load imb.: force 21.6% Step Time Lambda 27296000 545920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98245e+03 1.23000e+04 1.85781e+01 1.03902e+02 -9.08453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55129e+04 -1.52983e+04 -1.26252e+05 3.16314e+04 -9.46201e+04 Temperature Pressure (bar) Constr. rmsd 3.02570e+02 -6.58409e+01 1.92059e-04 DD step 27296499 load imb.: force 22.7% Step Time Lambda 27296500 545930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92675e+03 1.22573e+04 3.79931e+01 6.57815e+01 -9.07733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45530e+04 -1.50415e+04 -1.25080e+05 3.10912e+04 -9.39888e+04 Temperature Pressure (bar) Constr. rmsd 2.97402e+02 -9.34081e+01 1.92606e-04 DD step 27296999 load imb.: force 20.9% Step Time Lambda 27297000 545940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17746e+03 1.23700e+04 4.11777e+01 5.62732e+01 -9.05407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53237e+04 -1.53288e+04 -1.25548e+05 3.14571e+04 -9.40913e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 -1.00731e+01 1.95211e-04 DD step 27297499 load imb.: force 21.0% Step Time Lambda 27297500 545950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08698e+03 1.24710e+04 1.58049e+01 4.76468e+01 -9.09773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54861e+04 -1.53163e+04 -1.26158e+05 3.13602e+04 -9.47980e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 1.67639e+02 2.03008e-04 DD step 27297999 load imb.: force 20.8% Step Time Lambda 27298000 545960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79184e+03 1.22381e+04 2.55078e+01 6.69520e+01 -9.11253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52604e+04 -1.53037e+04 -1.26567e+05 3.17604e+04 -9.48066e+04 Temperature Pressure (bar) Constr. rmsd 3.03804e+02 6.02398e+01 1.88796e-04 DD step 27298499 load imb.: force 19.1% Step Time Lambda 27298500 545970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02734e+03 1.21939e+04 2.41316e+01 5.51254e+01 -9.09960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46278e+04 -1.51264e+04 -1.25450e+05 3.16167e+04 -9.38330e+04 Temperature Pressure (bar) Constr. rmsd 3.02429e+02 3.36157e+01 2.07015e-04 DD step 27298999 load imb.: force 20.8% Step Time Lambda 27299000 545980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24545e+03 1.22033e+04 3.66924e+01 7.03055e+01 -9.12966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48202e+04 -1.51578e+04 -1.25719e+05 3.15612e+04 -9.41577e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 -1.23908e+01 1.89090e-04 DD step 27299499 load imb.: force 19.8% Step Time Lambda 27299500 545990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03008e+03 1.24786e+04 1.80432e+01 6.71254e+01 -9.10075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49093e+04 -1.52585e+04 -1.25582e+05 3.18648e+04 -9.37167e+04 Temperature Pressure (bar) Constr. rmsd 3.04802e+02 2.51429e+01 1.95495e-04 DD step 27299999 load imb.: force 19.1% Step Time Lambda 27300000 546000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97192e+03 1.22719e+04 2.62352e+01 5.65092e+01 -9.14588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54854e+04 -1.53183e+04 -1.26936e+05 3.13644e+04 -9.55715e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 4.22259e+01 1.97185e-04 DD step 27300499 load imb.: force 17.5% Step Time Lambda 27300500 546010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13236e+03 1.21272e+04 3.17790e+01 8.70470e+01 -9.09068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49280e+04 -1.52399e+04 -1.25696e+05 3.13813e+04 -9.43150e+04 Temperature Pressure (bar) Constr. rmsd 3.00177e+02 -1.20029e+01 1.91664e-04 DD step 27300999 load imb.: force 24.2% Step Time Lambda 27301000 546020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99190e+03 1.21426e+04 3.40683e+01 5.89337e+01 -9.08710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52507e+04 -1.53094e+04 -1.26204e+05 3.16263e+04 -9.45773e+04 Temperature Pressure (bar) Constr. rmsd 3.02521e+02 1.37653e+02 1.96999e-04 DD step 27301499 load imb.: force 21.6% Step Time Lambda 27301500 546030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09758e+03 1.21987e+04 2.61607e+01 6.23136e+01 -9.17497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48836e+04 -1.51607e+04 -1.26409e+05 3.14232e+04 -9.49861e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 -5.40170e+01 2.02274e-04 DD step 27301999 load imb.: force 19.8% Step Time Lambda 27302000 546040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93543e+03 1.24239e+04 2.80082e+01 6.52109e+01 -9.15609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50150e+04 -1.53007e+04 -1.26424e+05 3.16516e+04 -9.47725e+04 Temperature Pressure (bar) Constr. rmsd 3.02763e+02 1.39769e+01 1.98435e-04 DD step 27302499 load imb.: force 23.1% Step Time Lambda 27302500 546050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99253e+03 1.22734e+04 3.40635e+01 4.41089e+01 -9.09119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49760e+04 -1.52078e+04 -1.25752e+05 3.14016e+04 -9.43500e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 8.77336e+01 1.95734e-04 DD step 27302999 load imb.: force 25.6% Step Time Lambda 27303000 546060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05847e+03 1.23559e+04 2.64810e+01 9.15753e+01 -9.16264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50183e+04 -1.52396e+04 -1.26352e+05 3.08911e+04 -9.54607e+04 Temperature Pressure (bar) Constr. rmsd 2.95489e+02 -1.29847e+02 1.92445e-04 DD step 27303499 load imb.: force 23.2% Step Time Lambda 27303500 546070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99256e+03 1.21569e+04 4.56165e+01 7.04035e+01 -9.10663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46391e+04 -1.51614e+04 -1.25601e+05 3.11913e+04 -9.44099e+04 Temperature Pressure (bar) Constr. rmsd 2.98360e+02 -8.01882e+01 1.99990e-04 DD step 27303999 load imb.: force 22.7% Step Time Lambda 27304000 546080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11730e+03 1.22672e+04 2.75181e+01 6.53491e+01 -9.16514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45132e+04 -1.52418e+04 -1.25929e+05 3.13116e+04 -9.46174e+04 Temperature Pressure (bar) Constr. rmsd 2.99511e+02 5.38516e-01 1.80391e-04 DD step 27304499 load imb.: force 19.4% Step Time Lambda 27304500 546090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11337e+03 1.19650e+04 4.99424e+01 7.24653e+01 -9.13908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41339e+04 -1.51382e+04 -1.25462e+05 3.12671e+04 -9.41951e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 7.51661e+01 1.95235e-04 DD step 27304999 load imb.: force 18.9% Step Time Lambda 27305000 546100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06661e+03 1.21949e+04 2.99741e+01 3.82406e+01 -9.08065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46715e+04 -1.50994e+04 -1.25248e+05 3.16056e+04 -9.36421e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 2.05440e+01 1.94027e-04 DD step 27305499 load imb.: force 19.9% Step Time Lambda 27305500 546110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07421e+03 1.21889e+04 3.72608e+01 6.59915e+01 -9.14660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48241e+04 -1.51962e+04 -1.26120e+05 3.15612e+04 -9.45587e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 -1.43191e+00 2.00034e-04 DD step 27305999 load imb.: force 17.9% Step Time Lambda 27306000 546120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21111e+03 1.22111e+04 3.38301e+01 8.84799e+01 -9.11161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45745e+04 -1.52220e+04 -1.25368e+05 3.12566e+04 -9.41115e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 1.66031e+01 1.98025e-04 DD step 27306499 load imb.: force 22.8% Step Time Lambda 27306500 546130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06649e+03 1.18853e+04 2.70819e+01 8.20582e+01 -9.08882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40081e+04 -1.49970e+04 -1.24833e+05 3.14720e+04 -9.33605e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 3.28415e+01 2.00955e-04 DD step 27306999 load imb.: force 20.9% Step Time Lambda 27307000 546140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23250e+03 1.21961e+04 2.47683e+01 5.50437e+01 -9.14361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46820e+04 -1.52401e+04 -1.25850e+05 3.15141e+04 -9.43357e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 -4.57284e+01 2.00425e-04 DD step 27307499 load imb.: force 21.6% Step Time Lambda 27307500 546150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04032e+03 1.22652e+04 2.53961e+01 6.34301e+01 -9.12235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46882e+04 -1.52490e+04 -1.25766e+05 3.07174e+04 -9.50489e+04 Temperature Pressure (bar) Constr. rmsd 2.93827e+02 4.52779e+01 1.86306e-04 DD step 27307999 load imb.: force 19.0% Step Time Lambda 27308000 546160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06241e+03 1.21244e+04 3.84517e+01 7.50664e+01 -9.06393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46466e+04 -1.51158e+04 -1.25101e+05 3.12773e+04 -9.38240e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 -6.74113e+01 2.13530e-04 DD step 27308499 load imb.: force 23.0% Step Time Lambda 27308500 546170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30017e+03 1.24341e+04 3.64884e+01 6.23590e+01 -9.08706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50387e+04 -1.52935e+04 -1.25370e+05 3.12455e+04 -9.41241e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 3.16469e-01 2.01792e-04 DD step 27308999 load imb.: force 21.8% Step Time Lambda 27309000 546180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18328e+03 1.23753e+04 2.40747e+01 7.48085e+01 -9.14610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46815e+04 -1.52626e+04 -1.25748e+05 3.16772e+04 -9.40705e+04 Temperature Pressure (bar) Constr. rmsd 3.03008e+02 -5.35565e+01 2.04308e-04 DD step 27309499 load imb.: force 17.6% Step Time Lambda 27309500 546190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13807e+03 1.24242e+04 4.08865e+01 6.16018e+01 -9.11766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49216e+04 -1.53432e+04 -1.25777e+05 3.18799e+04 -9.38967e+04 Temperature Pressure (bar) Constr. rmsd 3.04947e+02 6.62206e+01 1.97314e-04 DD step 27309999 load imb.: force 17.5% Step Time Lambda 27310000 546200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33541e+03 1.23100e+04 3.69534e+01 5.81201e+01 -9.19106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47987e+04 -1.52364e+04 -1.26205e+05 3.13323e+04 -9.48730e+04 Temperature Pressure (bar) Constr. rmsd 2.99709e+02 -9.13180e+01 1.88983e-04 DD step 27310499 load imb.: force 19.7% Step Time Lambda 27310500 546210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94725e+03 1.23026e+04 3.93986e+01 8.97374e+01 -9.12144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47917e+04 -1.53191e+04 -1.25946e+05 3.11940e+04 -9.47522e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 5.38368e+01 1.92679e-04 DD step 27310999 load imb.: force 24.7% Step Time Lambda 27311000 546220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03014e+03 1.22341e+04 2.11434e+01 5.65502e+01 -9.15795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45370e+04 -1.52290e+04 -1.26004e+05 3.13216e+04 -9.46819e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 6.28609e+00 1.89358e-04 DD step 27311499 load imb.: force 19.4% Step Time Lambda 27311500 546230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02690e+03 1.21718e+04 3.57859e+01 5.10439e+01 -9.11495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49625e+04 -1.53033e+04 -1.26130e+05 3.11764e+04 -9.49535e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 6.49129e+01 2.12031e-04 DD step 27311999 load imb.: force 22.2% Step Time Lambda 27312000 546240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02544e+03 1.21397e+04 2.71246e+01 4.30401e+01 -9.07557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46086e+04 -1.51028e+04 -1.25232e+05 3.14480e+04 -9.37839e+04 Temperature Pressure (bar) Constr. rmsd 3.00815e+02 2.59666e+01 2.02035e-04 DD step 27312499 load imb.: force 20.8% Step Time Lambda 27312500 546250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16162e+03 1.20706e+04 2.52735e+01 6.83622e+01 -9.11911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45355e+04 -1.51922e+04 -1.25593e+05 3.14917e+04 -9.41014e+04 Temperature Pressure (bar) Constr. rmsd 3.01233e+02 3.51708e+01 2.01070e-04 DD step 27312999 load imb.: force 21.3% Step Time Lambda 27313000 546260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94660e+03 1.22445e+04 3.84850e+01 8.14106e+01 -9.13714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48490e+04 -1.52594e+04 -1.26169e+05 3.13792e+04 -9.47897e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 -1.02483e+00 1.86548e-04 DD step 27313499 load imb.: force 18.9% Step Time Lambda 27313500 546270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06559e+03 1.24286e+04 2.76612e+01 6.59639e+01 -9.01951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54732e+04 -1.53291e+04 -1.25410e+05 3.09862e+04 -9.44235e+04 Temperature Pressure (bar) Constr. rmsd 2.96398e+02 6.30353e+01 1.91840e-04 DD step 27313999 load imb.: force 19.5% Step Time Lambda 27314000 546280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19214e+03 1.25063e+04 3.28890e+01 4.56197e+01 -9.13756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53696e+04 -1.54032e+04 -1.26372e+05 3.17344e+04 -9.46371e+04 Temperature Pressure (bar) Constr. rmsd 3.03555e+02 3.27040e+00 2.01242e-04 DD step 27314499 load imb.: force 18.2% Step Time Lambda 27314500 546290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15940e+03 1.23874e+04 3.08692e+01 6.09298e+01 -9.09531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47686e+04 -1.53324e+04 -1.25415e+05 3.11574e+04 -9.42580e+04 Temperature Pressure (bar) Constr. rmsd 2.98035e+02 -8.89845e+00 1.87642e-04 DD step 27314999 load imb.: force 18.9% Step Time Lambda 27315000 546300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96116e+03 1.22884e+04 3.22079e+01 5.55312e+01 -9.10439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44341e+04 -1.52238e+04 -1.25364e+05 3.15564e+04 -9.38081e+04 Temperature Pressure (bar) Constr. rmsd 3.01853e+02 -7.34789e+01 1.96652e-04 DD step 27315499 load imb.: force 19.4% Step Time Lambda 27315500 546310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96357e+03 1.21926e+04 2.59407e+01 4.77929e+01 -9.12126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45748e+04 -1.51114e+04 -1.25669e+05 3.11929e+04 -9.44761e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 2.09098e+01 2.01976e-04 DD step 27315999 load imb.: force 20.3% Step Time Lambda 27316000 546320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07059e+03 1.20703e+04 3.11424e+01 4.57862e+01 -9.14672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46667e+04 -1.51766e+04 -1.26093e+05 3.12616e+04 -9.48311e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 -4.95843e+01 1.94569e-04 DD step 27316499 load imb.: force 20.2% Step Time Lambda 27316500 546330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04356e+03 1.23534e+04 1.97266e+01 4.70225e+01 -9.17610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43729e+04 -1.52593e+04 -1.25929e+05 3.15319e+04 -9.43976e+04 Temperature Pressure (bar) Constr. rmsd 3.01618e+02 -1.65638e+01 2.10146e-04 DD step 27316999 load imb.: force 19.7% Step Time Lambda 27317000 546340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19082e+03 1.21772e+04 2.51752e+01 5.45468e+01 -9.13607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46374e+04 -1.53905e+04 -1.25941e+05 3.17004e+04 -9.42405e+04 Temperature Pressure (bar) Constr. rmsd 3.03229e+02 -4.33112e+01 2.03437e-04 DD step 27317499 load imb.: force 18.4% Step Time Lambda 27317500 546350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04671e+03 1.22582e+04 2.47768e+01 5.09057e+01 -9.05986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47726e+04 -1.52310e+04 -1.25222e+05 3.07352e+04 -9.44864e+04 Temperature Pressure (bar) Constr. rmsd 2.93997e+02 9.17950e+01 2.04646e-04 DD step 27317999 load imb.: force 19.0% Step Time Lambda 27318000 546360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93957e+03 1.22864e+04 3.31192e+01 5.77782e+01 -9.11950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48094e+04 -1.52542e+04 -1.25942e+05 3.18755e+04 -9.40664e+04 Temperature Pressure (bar) Constr. rmsd 3.04905e+02 -5.26421e+01 1.98734e-04 DD step 27318499 load imb.: force 22.3% Step Time Lambda 27318500 546370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02101e+03 1.23561e+04 2.37456e+01 6.74044e+01 -9.08595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47083e+04 -1.51633e+04 -1.25263e+05 3.10472e+04 -9.42157e+04 Temperature Pressure (bar) Constr. rmsd 2.96981e+02 -9.41716e+01 1.93574e-04 DD step 27318999 load imb.: force 21.6% Step Time Lambda 27319000 546380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00417e+03 1.25089e+04 2.99658e+01 7.48050e+01 -9.15332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51276e+04 -1.53491e+04 -1.26392e+05 3.11489e+04 -9.52431e+04 Temperature Pressure (bar) Constr. rmsd 2.97954e+02 -6.11720e+01 1.98941e-04 DD step 27319499 load imb.: force 21.6% Step Time Lambda 27319500 546390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07579e+03 1.23773e+04 2.02466e+01 6.99464e+01 -9.11394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55629e+04 -1.53083e+04 -1.26467e+05 3.11933e+04 -9.52739e+04 Temperature Pressure (bar) Constr. rmsd 2.98380e+02 -3.27767e+01 1.89623e-04 DD step 27319999 load imb.: force 19.1% Step Time Lambda 27320000 546400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41069e+03 1.24712e+04 1.92624e+01 4.66317e+01 -9.13074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49626e+04 -1.52610e+04 -1.25583e+05 3.12832e+04 -9.43000e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 3.14704e+01 1.98286e-04 DD step 27320499 load imb.: force 18.2% Step Time Lambda 27320500 546410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99908e+03 1.24827e+04 3.98078e+01 6.68055e+01 -9.15897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54107e+04 -1.52541e+04 -1.26666e+05 3.16629e+04 -9.50032e+04 Temperature Pressure (bar) Constr. rmsd 3.02871e+02 5.84411e+01 2.04956e-04 DD step 27320999 load imb.: force 22.8% Step Time Lambda 27321000 546420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05333e+03 1.21227e+04 2.97617e+01 5.85988e+01 -9.09455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49781e+04 -1.52107e+04 -1.25870e+05 3.12272e+04 -9.46426e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 9.33397e+01 1.95691e-04 DD step 27321499 load imb.: force 21.0% Step Time Lambda 27321500 546430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34697e+03 1.23502e+04 4.39332e+01 6.71007e+01 -9.08703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50847e+04 -1.53049e+04 -1.25452e+05 3.15701e+04 -9.38815e+04 Temperature Pressure (bar) Constr. rmsd 3.01984e+02 6.91680e-01 2.06891e-04 DD step 27321999 load imb.: force 16.9% Step Time Lambda 27322000 546440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99918e+03 1.25196e+04 1.95498e+01 6.52004e+01 -9.07010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49210e+04 -1.53412e+04 -1.25360e+05 3.15058e+04 -9.38538e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 3.09496e+01 2.02208e-04 DD step 27322499 load imb.: force 21.9% Step Time Lambda 27322500 546450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93532e+03 1.23858e+04 3.09862e+01 6.26839e+01 -9.12961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45837e+04 -1.53135e+04 -1.25778e+05 3.18291e+04 -9.39494e+04 Temperature Pressure (bar) Constr. rmsd 3.04461e+02 6.17244e+01 1.99571e-04 DD step 27322999 load imb.: force 19.4% Step Time Lambda 27323000 546460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12724e+03 1.23151e+04 2.15281e+01 5.53436e+01 -9.11186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51146e+04 -1.53520e+04 -1.26066e+05 3.13838e+04 -9.46822e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 4.48727e+01 2.10469e-04 DD step 27323499 load imb.: force 20.9% Step Time Lambda 27323500 546470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25829e+03 1.22126e+04 3.81631e+01 7.59116e+01 -9.06419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52212e+04 -1.52540e+04 -1.25532e+05 3.17040e+04 -9.38282e+04 Temperature Pressure (bar) Constr. rmsd 3.03264e+02 1.13578e+02 1.90276e-04 DD step 27323999 load imb.: force 18.3% Step Time Lambda 27324000 546480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96621e+03 1.21195e+04 3.47003e+01 7.03064e+01 -9.11829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48988e+04 -1.50805e+04 -1.25971e+05 3.14405e+04 -9.45309e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -8.15796e+00 1.88397e-04 DD step 27324499 load imb.: force 17.6% Step Time Lambda 27324500 546490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08475e+03 1.23361e+04 3.88057e+01 8.92000e+01 -9.07630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44514e+04 -1.52811e+04 -1.24947e+05 3.12124e+04 -9.37343e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 4.82858e+01 1.90890e-04 DD step 27324999 load imb.: force 20.5% Step Time Lambda 27325000 546500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02104e+03 1.22203e+04 2.80841e+01 6.97848e+01 -9.07618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50245e+04 -1.52483e+04 -1.25695e+05 3.13408e+04 -9.43546e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 2.55464e+01 2.03381e-04 DD step 27325499 load imb.: force 17.9% Step Time Lambda 27325500 546510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07180e+03 1.22873e+04 3.66671e+01 5.07573e+01 -9.13482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51768e+04 -1.53095e+04 -1.26388e+05 3.12792e+04 -9.51088e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 -5.81719e+00 1.87367e-04 DD step 27325999 load imb.: force 20.8% Step Time Lambda 27326000 546520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95525e+03 1.23650e+04 2.09908e+01 7.00612e+01 -9.12487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47170e+04 -1.53571e+04 -1.25911e+05 3.08648e+04 -9.50467e+04 Temperature Pressure (bar) Constr. rmsd 2.95237e+02 -3.63658e+01 1.87473e-04 DD step 27326499 load imb.: force 19.9% Step Time Lambda 27326500 546530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19348e+03 1.23327e+04 2.01253e+01 6.56302e+01 -9.12558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51296e+04 -1.53580e+04 -1.26131e+05 3.11771e+04 -9.49544e+04 Temperature Pressure (bar) Constr. rmsd 2.98224e+02 7.75349e+01 1.82510e-04 DD step 27326999 load imb.: force 17.9% Step Time Lambda 27327000 546540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16343e+03 1.24153e+04 2.64721e+01 8.20290e+01 -9.11795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49005e+04 -1.53248e+04 -1.25718e+05 3.12738e+04 -9.44439e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 1.89685e+01 1.97547e-04 DD step 27327499 load imb.: force 19.7% Step Time Lambda 27327500 546550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84661e+03 1.20908e+04 3.33298e+01 5.41236e+01 -9.14631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42054e+04 -1.50422e+04 -1.25686e+05 3.09583e+04 -9.47274e+04 Temperature Pressure (bar) Constr. rmsd 2.96131e+02 9.88914e+01 1.94955e-04 DD step 27327999 load imb.: force 19.1% Step Time Lambda 27328000 546560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08926e+03 1.22888e+04 1.76930e+01 7.62761e+01 -9.11444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51901e+04 -1.52476e+04 -1.26110e+05 3.11089e+04 -9.50011e+04 Temperature Pressure (bar) Constr. rmsd 2.97572e+02 2.63362e+01 1.95810e-04 DD step 27328499 load imb.: force 20.8% Step Time Lambda 27328500 546570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13173e+03 1.22221e+04 2.39723e+01 4.94270e+01 -9.14272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47473e+04 -1.52035e+04 -1.25951e+05 3.19512e+04 -9.39996e+04 Temperature Pressure (bar) Constr. rmsd 3.05628e+02 8.72724e+00 1.98820e-04 DD step 27328999 load imb.: force 23.5% Step Time Lambda 27329000 546580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99774e+03 1.22942e+04 2.76657e+01 5.93961e+01 -9.16278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47614e+04 -1.52047e+04 -1.26215e+05 3.11724e+04 -9.50425e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 4.69721e+01 2.09964e-04 DD step 27329499 load imb.: force 22.4% Step Time Lambda 27329500 546590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09384e+03 1.23559e+04 3.08131e+01 5.72993e+01 -9.12363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51669e+04 -1.52381e+04 -1.26103e+05 3.16648e+04 -9.44386e+04 Temperature Pressure (bar) Constr. rmsd 3.02890e+02 -3.77320e+01 1.96145e-04 DD step 27329999 load imb.: force 18.6% Step Time Lambda 27330000 546600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92232e+03 1.22290e+04 2.61767e+01 6.33571e+01 -9.16533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43285e+04 -1.51010e+04 -1.25842e+05 3.16998e+04 -9.41421e+04 Temperature Pressure (bar) Constr. rmsd 3.03224e+02 -9.25084e+01 1.95804e-04 DD step 27330499 load imb.: force 19.5% Step Time Lambda 27330500 546610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10155e+03 1.24097e+04 1.62889e+01 5.09948e+01 -9.10928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52156e+04 -1.53612e+04 -1.26091e+05 3.09062e+04 -9.51848e+04 Temperature Pressure (bar) Constr. rmsd 2.95633e+02 4.66210e+01 1.97636e-04 DD step 27330999 load imb.: force 17.2% Step Time Lambda 27331000 546620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28038e+03 1.22547e+04 2.13454e+01 6.36645e+01 -9.16129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42628e+04 -1.53937e+04 -1.25649e+05 3.11597e+04 -9.44896e+04 Temperature Pressure (bar) Constr. rmsd 2.98058e+02 -1.04931e+02 1.99827e-04 DD step 27331499 load imb.: force 19.4% Step Time Lambda 27331500 546630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07981e+03 1.22784e+04 3.03034e+01 6.49017e+01 -9.12436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46977e+04 -1.53089e+04 -1.25797e+05 3.11954e+04 -9.46014e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 -2.31065e+01 1.99468e-04 DD step 27331999 load imb.: force 19.0% Step Time Lambda 27332000 546640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95659e+03 1.22222e+04 3.53964e+01 8.53095e+01 -9.08397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46590e+04 -1.52819e+04 -1.25481e+05 3.12033e+04 -9.42778e+04 Temperature Pressure (bar) Constr. rmsd 2.98475e+02 -7.05159e+00 1.93915e-04 DD step 27332499 load imb.: force 21.2% Step Time Lambda 27332500 546650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18455e+03 1.22175e+04 3.47171e+01 6.16301e+01 -9.15198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47698e+04 -1.52930e+04 -1.26084e+05 3.15060e+04 -9.45782e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -6.54678e+00 2.00498e-04 DD step 27332999 load imb.: force 18.9% Step Time Lambda 27333000 546660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04107e+03 1.24022e+04 3.18484e+01 4.49547e+01 -9.07152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47445e+04 -1.52583e+04 -1.25198e+05 3.14853e+04 -9.37127e+04 Temperature Pressure (bar) Constr. rmsd 3.01172e+02 -3.08139e+01 1.98872e-04 DD step 27333499 load imb.: force 19.6% Step Time Lambda 27333500 546670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03736e+03 1.22788e+04 4.25552e+01 5.54359e+01 -9.13106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44516e+04 -1.53644e+04 -1.25712e+05 3.08288e+04 -9.48836e+04 Temperature Pressure (bar) Constr. rmsd 2.94892e+02 -2.12615e+00 1.98298e-04 DD step 27333999 load imb.: force 21.7% Step Time Lambda 27334000 546680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18429e+03 1.21204e+04 2.02515e+01 6.09743e+01 -9.07287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49972e+04 -1.53194e+04 -1.25659e+05 3.08426e+04 -9.48168e+04 Temperature Pressure (bar) Constr. rmsd 2.95025e+02 1.97430e+01 1.87117e-04 DD step 27334499 load imb.: force 20.3% Step Time Lambda 27334500 546690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04051e+03 1.21466e+04 2.68323e+01 7.11140e+01 -9.13933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45947e+04 -1.53337e+04 -1.26037e+05 3.13709e+04 -9.46657e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 -2.40017e+01 1.84696e-04 DD step 27334999 load imb.: force 18.9% Step Time Lambda 27335000 546700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01731e+03 1.22306e+04 3.47285e+01 7.90410e+01 -9.08896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48380e+04 -1.53164e+04 -1.25682e+05 3.10324e+04 -9.46498e+04 Temperature Pressure (bar) Constr. rmsd 2.96840e+02 -1.32422e+01 1.87146e-04 DD step 27335499 load imb.: force 19.0% Step Time Lambda 27335500 546710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99255e+03 1.21403e+04 3.58214e+01 6.78120e+01 -9.10553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53806e+04 -1.51688e+04 -1.26368e+05 3.13188e+04 -9.50494e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 -3.03829e+01 1.98019e-04 DD step 27335999 load imb.: force 19.4% Step Time Lambda 27336000 546720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13677e+03 1.21437e+04 3.46753e+01 7.64991e+01 -9.10726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44423e+04 -1.52711e+04 -1.25394e+05 3.09212e+04 -9.44731e+04 Temperature Pressure (bar) Constr. rmsd 2.95777e+02 1.14353e+01 1.94127e-04 DD step 27336499 load imb.: force 19.1% Step Time Lambda 27336500 546730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19141e+03 1.22207e+04 3.80699e+01 6.81314e+01 -9.15934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44028e+04 -1.52894e+04 -1.25767e+05 3.14627e+04 -9.43046e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 -5.98946e+01 1.97808e-04 DD step 27336999 load imb.: force 22.1% Step Time Lambda 27337000 546740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01282e+03 1.22304e+04 2.82483e+01 7.39867e+01 -9.13380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50434e+04 -1.52631e+04 -1.26299e+05 3.13844e+04 -9.49146e+04 Temperature Pressure (bar) Constr. rmsd 3.00207e+02 6.42021e+01 2.00810e-04 DD step 27337499 load imb.: force 18.2% Step Time Lambda 27337500 546750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87036e+03 1.20546e+04 3.34768e+01 5.33875e+01 -9.07352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44453e+04 -1.51026e+04 -1.25271e+05 3.14194e+04 -9.38520e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 1.74899e+01 2.00056e-04 DD step 27337999 load imb.: force 20.1% Step Time Lambda 27338000 546760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05862e+03 1.21519e+04 2.78643e+01 8.14702e+01 -9.10258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46113e+04 -1.53302e+04 -1.25648e+05 3.14528e+04 -9.41948e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 -4.43388e+01 1.96477e-04 DD step 27338499 load imb.: force 18.5% Step Time Lambda 27338500 546770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12902e+03 1.24062e+04 4.60393e+01 4.93132e+01 -9.16574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42945e+04 -1.51860e+04 -1.25507e+05 3.13446e+04 -9.41626e+04 Temperature Pressure (bar) Constr. rmsd 2.99827e+02 6.82279e+01 1.92820e-04 DD step 27338999 load imb.: force 21.3% Step Time Lambda 27339000 546780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04337e+03 1.22107e+04 2.69900e+01 6.10356e+01 -9.12462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46175e+04 -1.53392e+04 -1.25861e+05 3.10381e+04 -9.48227e+04 Temperature Pressure (bar) Constr. rmsd 2.96894e+02 -6.43051e+01 1.95152e-04 DD step 27339499 load imb.: force 20.6% Step Time Lambda 27339500 546790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87002e+03 1.22636e+04 2.15896e+01 6.72974e+01 -9.03615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50142e+04 -1.53877e+04 -1.25541e+05 3.19859e+04 -9.35550e+04 Temperature Pressure (bar) Constr. rmsd 3.05961e+02 1.03741e+02 2.00837e-04 DD step 27339999 load imb.: force 19.7% Step Time Lambda 27340000 546800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05124e+03 1.22247e+04 1.75209e+01 7.80104e+01 -9.15089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48961e+04 -1.52772e+04 -1.26311e+05 3.16807e+04 -9.46300e+04 Temperature Pressure (bar) Constr. rmsd 3.03041e+02 4.06343e+01 2.01282e-04 DD step 27340499 load imb.: force 22.4% Step Time Lambda 27340500 546810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99369e+03 1.25745e+04 1.61406e+01 6.43847e+01 -9.11326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47394e+04 -1.53730e+04 -1.25596e+05 3.10317e+04 -9.45645e+04 Temperature Pressure (bar) Constr. rmsd 2.96833e+02 -2.36368e+01 1.98711e-04 DD step 27340999 load imb.: force 21.6% Step Time Lambda 27341000 546820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04408e+03 1.22187e+04 2.92497e+01 6.61627e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46608e+04 -1.52620e+04 -1.25622e+05 3.12074e+04 -9.44146e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 -4.53358e+01 1.99157e-04 DD step 27341499 load imb.: force 20.1% Step Time Lambda 27341500 546830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16624e+03 1.22338e+04 3.23255e+01 8.08723e+01 -9.09603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52086e+04 -1.53682e+04 -1.26024e+05 3.15771e+04 -9.44468e+04 Temperature Pressure (bar) Constr. rmsd 3.02050e+02 -1.50833e+01 1.95789e-04 DD step 27341999 load imb.: force 16.6% Step Time Lambda 27342000 546840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09669e+03 1.21799e+04 5.10155e+01 6.20246e+01 -9.15399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47674e+04 -1.52603e+04 -1.26178e+05 3.15821e+04 -9.45958e+04 Temperature Pressure (bar) Constr. rmsd 3.02098e+02 -3.61182e+01 2.04657e-04 DD step 27342499 load imb.: force 19.8% Step Time Lambda 27342500 546850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09507e+03 1.21746e+04 3.93258e+01 7.05603e+01 -9.16001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42489e+04 -1.52051e+04 -1.25675e+05 3.16758e+04 -9.39988e+04 Temperature Pressure (bar) Constr. rmsd 3.02995e+02 -7.94726e+01 1.97216e-04 DD step 27342999 load imb.: force 21.5% Step Time Lambda 27343000 546860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08655e+03 1.21476e+04 2.74194e+01 6.85102e+01 -9.13973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45673e+04 -1.52610e+04 -1.25896e+05 3.19887e+04 -9.39069e+04 Temperature Pressure (bar) Constr. rmsd 3.05987e+02 8.81108e+00 1.96663e-04 DD step 27343499 load imb.: force 22.9% Step Time Lambda 27343500 546870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82700e+03 1.26524e+04 2.55180e+01 4.53097e+01 -9.13048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56588e+04 -1.55683e+04 -1.26982e+05 3.15949e+04 -9.53869e+04 Temperature Pressure (bar) Constr. rmsd 3.02220e+02 -3.40635e+01 1.91927e-04 DD step 27343999 load imb.: force 18.9% Step Time Lambda 27344000 546880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13861e+03 1.22268e+04 3.69794e+01 7.73656e+01 -9.14768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42040e+04 -1.51052e+04 -1.25306e+05 3.12740e+04 -9.40324e+04 Temperature Pressure (bar) Constr. rmsd 2.99151e+02 3.33544e+01 1.92404e-04 DD step 27344499 load imb.: force 19.6% Step Time Lambda 27344500 546890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12464e+03 1.22331e+04 2.84264e+01 5.23400e+01 -9.10386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52718e+04 -1.52498e+04 -1.26122e+05 3.13486e+04 -9.47732e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 5.19801e+01 2.02402e-04 DD step 27344999 load imb.: force 17.8% Step Time Lambda 27345000 546900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02165e+03 1.22641e+04 2.71390e+01 4.85481e+01 -9.06081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46989e+04 -1.52379e+04 -1.25183e+05 3.13208e+04 -9.38625e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 1.39311e+01 1.99811e-04 DD step 27345499 load imb.: force 19.6% Step Time Lambda 27345500 546910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19626e+03 1.21648e+04 4.04052e+01 6.88545e+01 -9.15498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51799e+04 -1.53147e+04 -1.26574e+05 3.13081e+04 -9.52660e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 1.79115e+02 1.86811e-04 DD step 27345999 load imb.: force 20.1% Step Time Lambda 27346000 546920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17923e+03 1.20960e+04 1.63182e+01 6.26320e+01 -9.14898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51068e+04 -1.51748e+04 -1.26417e+05 3.10756e+04 -9.53417e+04 Temperature Pressure (bar) Constr. rmsd 2.97253e+02 1.95147e+01 1.96194e-04 DD step 27346499 load imb.: force 19.2% Step Time Lambda 27346500 546930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04464e+03 1.22695e+04 3.35368e+01 5.00718e+01 -9.20229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48570e+04 -1.53422e+04 -1.26824e+05 3.11591e+04 -9.56653e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 -3.19022e+01 1.79667e-04 DD step 27346999 load imb.: force 19.7% Step Time Lambda 27347000 546940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91761e+03 1.21981e+04 2.74750e+01 5.38874e+01 -9.08915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50989e+04 -1.51606e+04 -1.25954e+05 3.14849e+04 -9.44689e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 9.25065e+01 1.98214e-04 DD step 27347499 load imb.: force 19.2% Step Time Lambda 27347500 546950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08921e+03 1.23479e+04 2.56747e+01 4.79477e+01 -9.05912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50342e+04 -1.53564e+04 -1.25471e+05 3.10285e+04 -9.44425e+04 Temperature Pressure (bar) Constr. rmsd 2.96803e+02 3.68536e+01 1.95369e-04 DD step 27347999 load imb.: force 20.4% Step Time Lambda 27348000 546960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98826e+03 1.20687e+04 2.86717e+01 7.79724e+01 -9.13201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44933e+04 -1.51384e+04 -1.25788e+05 3.12775e+04 -9.45107e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 7.15426e+00 1.92782e-04 DD step 27348499 load imb.: force 22.0% Step Time Lambda 27348500 546970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24141e+03 1.22320e+04 1.10898e+01 5.30795e+01 -9.17955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49379e+04 -1.53150e+04 -1.26511e+05 3.15546e+04 -9.49562e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 -4.23043e+00 1.97580e-04 DD step 27348999 load imb.: force 18.8% Step Time Lambda 27349000 546980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11062e+03 1.22848e+04 3.33935e+01 7.10866e+01 -9.09771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50418e+04 -1.53718e+04 -1.25891e+05 3.13481e+04 -9.45428e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 7.33853e+01 1.93874e-04 DD step 27349499 load imb.: force 18.0% Step Time Lambda 27349500 546990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16994e+03 1.21848e+04 1.71334e+01 6.31254e+01 -9.10535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52507e+04 -1.53600e+04 -1.26229e+05 3.18716e+04 -9.43575e+04 Temperature Pressure (bar) Constr. rmsd 3.04867e+02 -1.15873e+01 2.00721e-04 DD step 27349999 load imb.: force 18.5% Step Time Lambda 27350000 547000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04879e+03 1.20190e+04 3.53510e+01 6.63518e+01 -9.12739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43082e+04 -1.51941e+04 -1.25607e+05 3.10315e+04 -9.45754e+04 Temperature Pressure (bar) Constr. rmsd 2.96831e+02 7.91794e+01 1.91922e-04 DD step 27350499 load imb.: force 21.1% Step Time Lambda 27350500 547010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13271e+03 1.21746e+04 2.06918e+01 6.97324e+01 -9.16970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47784e+04 -1.53646e+04 -1.26442e+05 3.11831e+04 -9.52592e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 7.37690e+01 1.92418e-04 DD step 27350999 load imb.: force 21.4% Step Time Lambda 27351000 547020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13826e+03 1.18274e+04 3.12226e+01 6.06821e+01 -9.12955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41113e+04 -1.53008e+04 -1.25650e+05 3.13059e+04 -9.43441e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 -8.87860e+01 1.85899e-04 DD step 27351499 load imb.: force 19.5% Step Time Lambda 27351500 547030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15734e+03 1.22971e+04 2.65597e+01 6.07599e+01 -9.12998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50644e+04 -1.51394e+04 -1.25962e+05 3.14546e+04 -9.45073e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 4.00615e+01 2.12167e-04 DD step 27351999 load imb.: force 20.2% Step Time Lambda 27352000 547040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25709e+03 1.23798e+04 4.25340e+01 7.65910e+01 -9.12324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55807e+04 -1.54208e+04 -1.26478e+05 3.13152e+04 -9.51627e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 8.25129e+01 2.02165e-04 DD step 27352499 load imb.: force 20.6% Step Time Lambda 27352500 547050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01779e+03 1.23439e+04 3.76135e+01 5.11831e+01 -9.17239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52461e+04 -1.53973e+04 -1.26917e+05 3.11287e+04 -9.57882e+04 Temperature Pressure (bar) Constr. rmsd 2.97761e+02 -1.96462e+02 1.84307e-04 DD step 27352999 load imb.: force 18.5% Step Time Lambda 27353000 547060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18680e+03 1.22787e+04 3.49247e+01 6.27024e+01 -9.20123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46516e+04 -1.52555e+04 -1.26356e+05 3.13511e+04 -9.50052e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 -1.43640e+01 1.93305e-04 DD step 27353499 load imb.: force 25.1% Step Time Lambda 27353500 547070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04989e+03 1.23250e+04 4.85167e+01 4.91302e+01 -9.11514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50739e+04 -1.52236e+04 -1.25976e+05 3.13502e+04 -9.46261e+04 Temperature Pressure (bar) Constr. rmsd 2.99880e+02 -6.48697e+01 2.00837e-04 DD step 27353999 load imb.: force 23.3% Step Time Lambda 27354000 547080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01449e+03 1.23316e+04 2.56315e+01 6.81317e+01 -9.24386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46031e+04 -1.52457e+04 -1.26848e+05 3.12574e+04 -9.55903e+04 Temperature Pressure (bar) Constr. rmsd 2.98992e+02 -5.13546e+01 2.14498e-04 DD step 27354499 load imb.: force 21.9% Step Time Lambda 27354500 547090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25757e+03 1.20603e+04 1.74846e+01 4.20514e+01 -9.05306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52223e+04 -1.53308e+04 -1.25706e+05 3.15333e+04 -9.41730e+04 Temperature Pressure (bar) Constr. rmsd 3.01632e+02 -2.53982e+01 2.02926e-04 DD step 27354999 load imb.: force 16.3% Step Time Lambda 27355000 547100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05923e+03 1.22018e+04 1.91890e+01 5.95786e+01 -9.05403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48477e+04 -1.52293e+04 -1.25277e+05 3.12093e+04 -9.40682e+04 Temperature Pressure (bar) Constr. rmsd 2.98532e+02 -5.31220e+01 1.89434e-04 DD step 27355499 load imb.: force 18.1% Step Time Lambda 27355500 547110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18699e+03 1.22860e+04 3.08945e+01 3.60790e+01 -9.09387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52936e+04 -1.53469e+04 -1.26039e+05 3.10909e+04 -9.49483e+04 Temperature Pressure (bar) Constr. rmsd 2.97399e+02 -2.89527e+01 1.97797e-04 DD step 27355999 load imb.: force 18.3% Step Time Lambda 27356000 547120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19389e+03 1.22047e+04 3.87193e+01 8.08773e+01 -9.10773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47837e+04 -1.53399e+04 -1.25683e+05 3.15136e+04 -9.41692e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 -7.13127e+00 1.92489e-04 DD step 27356499 load imb.: force 20.1% Step Time Lambda 27356500 547130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00300e+03 1.24458e+04 2.41882e+01 6.57149e+01 -9.13184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50769e+04 -1.53001e+04 -1.26157e+05 3.12242e+04 -9.49325e+04 Temperature Pressure (bar) Constr. rmsd 2.98675e+02 5.14751e+01 1.92049e-04 DD step 27356999 load imb.: force 18.0% Step Time Lambda 27357000 547140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25228e+03 1.17769e+04 2.54046e+01 4.70773e+01 -9.17740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43046e+04 -1.50335e+04 -1.26010e+05 3.11869e+04 -9.48235e+04 Temperature Pressure (bar) Constr. rmsd 2.98318e+02 7.44651e+01 2.03264e-04 DD step 27357499 load imb.: force 20.9% Step Time Lambda 27357500 547150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91019e+03 1.21748e+04 3.08566e+01 5.61285e+01 -9.11406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50723e+04 -1.53037e+04 -1.26345e+05 3.15679e+04 -9.47768e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 4.14617e+01 1.98337e-04 DD step 27357999 load imb.: force 20.3% Step Time Lambda 27358000 547160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20368e+03 1.20912e+04 3.40775e+01 4.80577e+01 -9.17265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51857e+04 -1.52262e+04 -1.26761e+05 3.13481e+04 -9.54132e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 -1.17739e+01 1.88188e-04 DD step 27358499 load imb.: force 20.1% Step Time Lambda 27358500 547170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24868e+03 1.19848e+04 3.33831e+01 6.32686e+01 -9.18144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47232e+04 -1.50882e+04 -1.26296e+05 3.16245e+04 -9.46711e+04 Temperature Pressure (bar) Constr. rmsd 3.02504e+02 4.53421e+01 2.16812e-04 DD step 27358999 load imb.: force 19.8% Step Time Lambda 27359000 547180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88777e+03 1.23061e+04 2.82240e+01 7.23321e+01 -9.12866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56446e+04 -1.51684e+04 -1.26805e+05 3.07657e+04 -9.60394e+04 Temperature Pressure (bar) Constr. rmsd 2.94289e+02 -8.26738e+01 1.89593e-04 DD step 27359499 load imb.: force 21.7% Step Time Lambda 27359500 547190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16001e+03 1.22807e+04 2.51656e+01 6.89946e+01 -9.19452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56048e+04 -1.53955e+04 -1.27411e+05 3.12004e+04 -9.62103e+04 Temperature Pressure (bar) Constr. rmsd 2.98447e+02 -4.19134e+01 2.04549e-04 DD step 27359999 load imb.: force 17.8% Step Time Lambda 27360000 547200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12384e+03 1.19280e+04 2.01911e+01 4.93080e+01 -9.08763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47590e+04 -1.51867e+04 -1.25701e+05 3.09770e+04 -9.47237e+04 Temperature Pressure (bar) Constr. rmsd 2.96310e+02 4.26998e+01 1.99854e-04 DD step 27360499 load imb.: force 17.5% Step Time Lambda 27360500 547210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12183e+03 1.22576e+04 2.74642e+01 6.09846e+01 -9.17990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45559e+04 -1.52987e+04 -1.26186e+05 3.14475e+04 -9.47382e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 -3.45391e+01 1.90189e-04 DD step 27360999 load imb.: force 18.8% Step Time Lambda 27361000 547220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21866e+03 1.20661e+04 2.47547e+01 4.30306e+01 -9.09623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49805e+04 -1.52709e+04 -1.25861e+05 3.12337e+04 -9.46274e+04 Temperature Pressure (bar) Constr. rmsd 2.98765e+02 1.43059e+02 1.97481e-04 DD step 27361499 load imb.: force 23.0% Step Time Lambda 27361500 547230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11309e+03 1.23308e+04 1.34238e+01 4.67170e+01 -9.11571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49789e+04 -1.52247e+04 -1.25857e+05 3.12691e+04 -9.45875e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 4.70217e+01 1.95352e-04 DD step 27361999 load imb.: force 19.7% Step Time Lambda 27362000 547240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14282e+03 1.21188e+04 2.44620e+01 5.36503e+01 -9.08316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47953e+04 -1.51997e+04 -1.25487e+05 3.13955e+04 -9.40914e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 -8.53303e+01 2.00658e-04 DD step 27362499 load imb.: force 19.1% Step Time Lambda 27362500 547250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01824e+03 1.20176e+04 2.90728e+01 8.66925e+01 -9.10911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50912e+04 -1.51757e+04 -1.26206e+05 3.11058e+04 -9.51007e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 7.28127e+01 1.95481e-04 DD step 27362999 load imb.: force 19.3% Step Time Lambda 27363000 547260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05671e+03 1.21894e+04 1.98889e+01 7.41832e+01 -9.13772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47972e+04 -1.51600e+04 -1.25994e+05 3.13127e+04 -9.46816e+04 Temperature Pressure (bar) Constr. rmsd 2.99521e+02 -2.68793e+01 1.98838e-04 DD step 27363499 load imb.: force 17.5% Step Time Lambda 27363500 547270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20205e+03 1.22897e+04 2.42022e+01 6.12920e+01 -9.10573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50674e+04 -1.53684e+04 -1.25916e+05 3.13966e+04 -9.45193e+04 Temperature Pressure (bar) Constr. rmsd 3.00324e+02 5.85771e+01 1.92950e-04 DD step 27363999 load imb.: force 19.1% Step Time Lambda 27364000 547280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15098e+03 1.22533e+04 4.75871e+01 5.57823e+01 -9.13939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46144e+04 -1.51534e+04 -1.25654e+05 3.14638e+04 -9.41903e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 -2.31823e+01 1.99171e-04 DD step 27364499 load imb.: force 19.2% Step Time Lambda 27364500 547290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09820e+03 1.21926e+04 2.65654e+01 6.41750e+01 -9.08361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49566e+04 -1.52494e+04 -1.25660e+05 3.16622e+04 -9.39983e+04 Temperature Pressure (bar) Constr. rmsd 3.02864e+02 2.64225e+01 2.09855e-04 DD step 27364999 load imb.: force 17.3% Step Time Lambda 27365000 547300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07143e+03 1.22764e+04 4.31657e+01 4.40658e+01 -9.06910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50117e+04 -1.53208e+04 -1.25588e+05 3.14609e+04 -9.41276e+04 Temperature Pressure (bar) Constr. rmsd 3.00938e+02 -3.52443e+01 2.00049e-04 DD step 27365499 load imb.: force 19.8% Step Time Lambda 27365500 547310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03950e+03 1.22064e+04 2.34263e+01 3.85398e+01 -9.12066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42516e+04 -1.52993e+04 -1.25450e+05 3.13023e+04 -9.41472e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 -1.01408e+02 1.95112e-04 DD step 27365999 load imb.: force 20.0% Step Time Lambda 27366000 547320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17785e+03 1.21664e+04 2.40623e+01 5.39830e+01 -9.14085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49254e+04 -1.52596e+04 -1.26171e+05 3.13458e+04 -9.48254e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 6.63382e+01 2.00464e-04 DD step 27366499 load imb.: force 18.9% Step Time Lambda 27366500 547330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02628e+03 1.20368e+04 3.64236e+01 5.82822e+01 -9.07074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43327e+04 -1.52383e+04 -1.25121e+05 3.14000e+04 -9.37206e+04 Temperature Pressure (bar) Constr. rmsd 3.00356e+02 1.41549e+01 1.95802e-04 DD step 27366999 load imb.: force 19.3% Step Time Lambda 27367000 547340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88901e+03 1.21539e+04 3.94394e+01 3.38355e+01 -9.06990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45162e+04 -1.51476e+04 -1.25247e+05 3.18292e+04 -9.34174e+04 Temperature Pressure (bar) Constr. rmsd 3.04462e+02 -8.97098e+01 1.95809e-04 DD step 27367499 load imb.: force 19.8% Step Time Lambda 27367500 547350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25941e+03 1.21169e+04 1.87207e+01 7.13828e+01 -9.14983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48616e+04 -1.52354e+04 -1.26129e+05 3.11161e+04 -9.50128e+04 Temperature Pressure (bar) Constr. rmsd 2.97641e+02 3.67308e+00 1.91666e-04 DD step 27367999 load imb.: force 19.6% Step Time Lambda 27368000 547360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29228e+03 1.23256e+04 1.93084e+01 6.00617e+01 -9.16065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49923e+04 -1.54836e+04 -1.26385e+05 3.14477e+04 -9.49374e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 -2.04875e+01 1.98507e-04 DD step 27368499 load imb.: force 19.2% Step Time Lambda 27368500 547370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23664e+03 1.22587e+04 3.11663e+01 5.52769e+01 -9.10356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49005e+04 -1.54415e+04 -1.25796e+05 3.15868e+04 -9.42090e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 -3.90782e+01 1.97935e-04 DD step 27368999 load imb.: force 21.9% Step Time Lambda 27369000 547380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00537e+03 1.22615e+04 2.72583e+01 6.12757e+01 -9.11560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50359e+04 -1.52365e+04 -1.26073e+05 3.16099e+04 -9.44631e+04 Temperature Pressure (bar) Constr. rmsd 3.02364e+02 3.84152e+01 2.03993e-04 DD step 27369499 load imb.: force 19.7% Step Time Lambda 27369500 547390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23777e+03 1.21960e+04 2.58816e+01 4.62869e+01 -9.11316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44468e+04 -1.52777e+04 -1.25350e+05 3.17426e+04 -9.36075e+04 Temperature Pressure (bar) Constr. rmsd 3.03633e+02 1.29308e+01 2.08861e-04 DD step 27369999 load imb.: force 21.0% Step Time Lambda 27370000 547400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89824e+03 1.23956e+04 4.39806e+01 5.03871e+01 -9.18496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54696e+04 -1.52443e+04 -1.27175e+05 3.14177e+04 -9.57576e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 -3.90927e+01 1.97001e-04 DD step 27370499 load imb.: force 23.4% Step Time Lambda 27370500 547410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99633e+03 1.24388e+04 2.41905e+01 6.87599e+01 -9.14820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48535e+04 -1.52410e+04 -1.26048e+05 3.16004e+04 -9.44478e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 4.60319e+01 1.99331e-04 DD step 27370999 load imb.: force 23.9% Step Time Lambda 27371000 547420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05607e+03 1.22546e+04 3.45657e+01 6.21069e+01 -9.12925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47880e+04 -1.52336e+04 -1.25907e+05 3.15068e+04 -9.44000e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 -7.80962e+01 2.03431e-04 DD step 27371499 load imb.: force 19.1% Step Time Lambda 27371500 547430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25371e+03 1.21296e+04 2.68144e+01 6.19688e+01 -9.07957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50986e+04 -1.54770e+04 -1.25899e+05 3.15214e+04 -9.43778e+04 Temperature Pressure (bar) Constr. rmsd 3.01518e+02 1.06641e+01 2.10750e-04 DD step 27371999 load imb.: force 21.3% Step Time Lambda 27372000 547440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21190e+03 1.22616e+04 1.77232e+01 7.77091e+01 -9.07669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49447e+04 -1.52074e+04 -1.25350e+05 3.14334e+04 -9.39167e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 -4.46116e+01 2.06959e-04 DD step 27372499 load imb.: force 20.7% Step Time Lambda 27372500 547450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07893e+03 1.23996e+04 1.94437e+01 7.42187e+01 -9.06994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54174e+04 -1.54239e+04 -1.25969e+05 3.08611e+04 -9.51074e+04 Temperature Pressure (bar) Constr. rmsd 2.95201e+02 3.24897e+01 1.90092e-04 DD step 27372999 load imb.: force 20.6% Step Time Lambda 27373000 547460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08575e+03 1.21770e+04 2.90092e+01 4.37525e+01 -9.08269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40966e+04 -1.51930e+04 -1.24781e+05 3.11974e+04 -9.35836e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 1.53770e+00 1.99429e-04 DD step 27373499 load imb.: force 17.3% Step Time Lambda 27373500 547470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03599e+03 1.22285e+04 3.98226e+01 5.54061e+01 -9.15275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44560e+04 -1.53210e+04 -1.25945e+05 3.10967e+04 -9.48480e+04 Temperature Pressure (bar) Constr. rmsd 2.97455e+02 -4.35813e+01 1.99342e-04 DD step 27373999 load imb.: force 18.7% Step Time Lambda 27374000 547480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08262e+03 1.19997e+04 4.23591e+01 8.12557e+01 -9.10962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48679e+04 -1.52386e+04 -1.25997e+05 3.13076e+04 -9.46892e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 -4.43074e+01 1.82298e-04 DD step 27374499 load imb.: force 17.9% Step Time Lambda 27374500 547490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04418e+03 1.23788e+04 2.85759e+01 7.78785e+01 -9.13273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54597e+04 -1.54003e+04 -1.26658e+05 3.16006e+04 -9.50573e+04 Temperature Pressure (bar) Constr. rmsd 3.02275e+02 -5.93732e+01 2.01563e-04 DD step 27374999 load imb.: force 22.4% Step Time Lambda 27375000 547500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03289e+03 1.19924e+04 1.72555e+01 6.75520e+01 -9.11154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40001e+04 -1.51318e+04 -1.25137e+05 3.15357e+04 -9.36015e+04 Temperature Pressure (bar) Constr. rmsd 3.01654e+02 2.76681e+01 1.93422e-04 DD step 27375499 load imb.: force 19.4% Step Time Lambda 27375500 547510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16111e+03 1.21825e+04 3.99603e+01 6.30601e+01 -9.12281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44410e+04 -1.51414e+04 -1.25364e+05 3.10889e+04 -9.42749e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 -7.73990e+00 1.92265e-04 DD step 27375999 load imb.: force 16.9% Step Time Lambda 27376000 547520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94159e+03 1.24118e+04 2.41662e+01 5.80003e+01 -9.15812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44836e+04 -1.52858e+04 -1.25915e+05 3.15899e+04 -9.43252e+04 Temperature Pressure (bar) Constr. rmsd 3.02173e+02 2.27223e+01 1.98894e-04 DD step 27376499 load imb.: force 21.0% Step Time Lambda 27376500 547530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94511e+03 1.21093e+04 2.41927e+01 4.78708e+01 -9.11379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50854e+04 -1.51906e+04 -1.26287e+05 3.13178e+04 -9.49697e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 2.94529e+01 1.96262e-04 DD step 27376999 load imb.: force 22.2% Step Time Lambda 27377000 547540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06872e+03 1.23021e+04 1.48842e+01 5.57822e+01 -9.09940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51890e+04 -1.53086e+04 -1.26050e+05 3.10948e+04 -9.49553e+04 Temperature Pressure (bar) Constr. rmsd 2.97437e+02 3.06737e+01 1.91067e-04 DD step 27377499 load imb.: force 19.3% Step Time Lambda 27377500 547550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08349e+03 1.23908e+04 2.68124e+01 5.96178e+01 -9.14854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51038e+04 -1.53636e+04 -1.26392e+05 3.15399e+04 -9.48522e+04 Temperature Pressure (bar) Constr. rmsd 3.01694e+02 -1.02476e+01 1.97747e-04 DD step 27377999 load imb.: force 20.9% Step Time Lambda 27378000 547560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12729e+03 1.23043e+04 3.01982e+01 6.67042e+01 -9.14071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47488e+04 -1.52987e+04 -1.25926e+05 3.18423e+04 -9.40838e+04 Temperature Pressure (bar) Constr. rmsd 3.04587e+02 4.90119e+01 1.98116e-04 DD step 27378499 load imb.: force 19.4% Step Time Lambda 27378500 547570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09012e+03 1.23298e+04 2.01527e+01 7.41279e+01 -9.11028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53089e+04 -1.53752e+04 -1.26273e+05 3.09016e+04 -9.53710e+04 Temperature Pressure (bar) Constr. rmsd 2.95589e+02 -2.56407e+01 1.94383e-04 DD step 27378999 load imb.: force 23.4% Step Time Lambda 27379000 547580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93701e+03 1.25627e+04 2.85165e+01 7.57678e+01 -9.11456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56583e+04 -1.54021e+04 -1.26602e+05 3.16702e+04 -9.49317e+04 Temperature Pressure (bar) Constr. rmsd 3.02941e+02 1.49900e+01 1.95140e-04 DD step 27379499 load imb.: force 21.9% Step Time Lambda 27379500 547590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13054e+03 1.24527e+04 2.55615e+01 7.56843e+01 -9.11292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55032e+04 -1.54123e+04 -1.26360e+05 3.14535e+04 -9.49066e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 4.91038e+00 1.88457e-04 DD step 27379999 load imb.: force 18.6% Step Time Lambda 27380000 547600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11830e+03 1.21107e+04 1.70954e+01 6.28790e+01 -9.12946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48060e+04 -1.52711e+04 -1.26063e+05 3.14190e+04 -9.46437e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 -3.52891e+00 1.94869e-04 DD step 27380499 load imb.: force 19.6% Step Time Lambda 27380500 547610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96319e+03 1.22525e+04 2.79500e+01 6.04289e+01 -9.14549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48651e+04 -1.51931e+04 -1.26209e+05 3.21326e+04 -9.40764e+04 Temperature Pressure (bar) Constr. rmsd 3.07364e+02 -1.15362e+01 1.99513e-04 DD step 27380999 load imb.: force 21.9% Step Time Lambda 27381000 547620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01318e+03 1.23396e+04 2.80513e+01 6.07336e+01 -9.13292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39394e+04 -1.52500e+04 -1.25077e+05 3.15631e+04 -9.35139e+04 Temperature Pressure (bar) Constr. rmsd 3.01917e+02 -2.19812e+01 2.30581e-04 DD step 27381499 load imb.: force 19.3% Step Time Lambda 27381500 547630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08123e+03 1.23519e+04 3.12468e+01 5.40336e+01 -9.11147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49194e+04 -1.53465e+04 -1.25862e+05 3.12775e+04 -9.45847e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 -1.46624e+01 1.98076e-04 DD step 27381999 load imb.: force 22.4% Step Time Lambda 27382000 547640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97825e+03 1.22385e+04 2.92789e+01 5.99163e+01 -9.09792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45824e+04 -1.51906e+04 -1.25446e+05 3.11010e+04 -9.43453e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 1.24839e+01 1.94998e-04 DD step 27382499 load imb.: force 20.7% Step Time Lambda 27382500 547650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03890e+03 1.21301e+04 3.22534e+01 7.78662e+01 -9.11903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46620e+04 -1.53128e+04 -1.25886e+05 3.11436e+04 -9.47423e+04 Temperature Pressure (bar) Constr. rmsd 2.97904e+02 -6.50832e+01 1.86622e-04 DD step 27382999 load imb.: force 20.8% Step Time Lambda 27383000 547660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14768e+03 1.23511e+04 3.25149e+01 6.52392e+01 -9.07462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47031e+04 -1.53390e+04 -1.25192e+05 3.07192e+04 -9.44726e+04 Temperature Pressure (bar) Constr. rmsd 2.93844e+02 1.67926e+01 2.00370e-04 DD step 27383499 load imb.: force 20.4% Step Time Lambda 27383500 547670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29376e+03 1.22204e+04 4.15067e+01 6.13959e+01 -9.13020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45451e+04 -1.52185e+04 -1.25449e+05 3.12036e+04 -9.42449e+04 Temperature Pressure (bar) Constr. rmsd 2.98478e+02 2.41717e-01 2.00646e-04 DD step 27383999 load imb.: force 17.6% Step Time Lambda 27384000 547680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19784e+03 1.21032e+04 4.28396e+01 5.24111e+01 -9.11966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49123e+04 -1.53040e+04 -1.26017e+05 3.12980e+04 -9.47186e+04 Temperature Pressure (bar) Constr. rmsd 2.99381e+02 3.93084e+00 1.90761e-04 DD step 27384499 load imb.: force 18.3% Step Time Lambda 27384500 547690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00116e+03 1.24645e+04 2.74519e+01 5.18233e+01 -9.12264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56860e+04 -1.54260e+04 -1.26793e+05 3.17763e+04 -9.50171e+04 Temperature Pressure (bar) Constr. rmsd 3.03956e+02 -2.54897e+01 1.97727e-04 DD step 27384999 load imb.: force 18.9% Step Time Lambda 27385000 547700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12675e+03 1.24081e+04 2.40157e+01 6.94121e+01 -9.10986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48280e+04 -1.52456e+04 -1.25544e+05 3.17143e+04 -9.38295e+04 Temperature Pressure (bar) Constr. rmsd 3.03363e+02 1.21050e+01 2.01332e-04 DD step 27385499 load imb.: force 19.6% Step Time Lambda 27385500 547710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02488e+03 1.20841e+04 2.38481e+01 7.05043e+01 -9.15371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46143e+04 -1.52695e+04 -1.26218e+05 3.16300e+04 -9.45876e+04 Temperature Pressure (bar) Constr. rmsd 3.02556e+02 -2.30121e+00 2.03766e-04 DD step 27385999 load imb.: force 18.9% Step Time Lambda 27386000 547720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02285e+03 1.21036e+04 2.08157e+01 4.81925e+01 -9.06279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48499e+04 -1.51947e+04 -1.25477e+05 3.11938e+04 -9.42833e+04 Temperature Pressure (bar) Constr. rmsd 2.98384e+02 3.91269e+01 1.92475e-04 DD step 27386499 load imb.: force 18.4% Step Time Lambda 27386500 547730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10633e+03 1.22213e+04 3.75264e+01 5.33265e+01 -9.07326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50093e+04 -1.52628e+04 -1.25586e+05 3.14669e+04 -9.41192e+04 Temperature Pressure (bar) Constr. rmsd 3.00997e+02 -3.39698e+01 1.99869e-04 DD step 27386999 load imb.: force 20.5% Step Time Lambda 27387000 547740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02663e+03 1.22110e+04 2.53138e+01 6.72740e+01 -9.13053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46049e+04 -1.52384e+04 -1.25818e+05 3.14335e+04 -9.43849e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 -1.95157e+00 1.90184e-04 DD step 27387499 load imb.: force 20.9% Step Time Lambda 27387500 547750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04857e+03 1.20830e+04 4.11169e+01 7.31562e+01 -9.13489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42000e+04 -1.51123e+04 -1.25415e+05 3.18642e+04 -9.35511e+04 Temperature Pressure (bar) Constr. rmsd 3.04796e+02 -3.27542e+00 1.88505e-04 DD step 27387999 load imb.: force 19.9% Step Time Lambda 27388000 547760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12008e+03 1.23674e+04 3.39722e+01 7.40482e+01 -9.11729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42037e+04 -1.53475e+04 -1.25129e+05 3.11817e+04 -9.39470e+04 Temperature Pressure (bar) Constr. rmsd 2.98268e+02 -3.31008e+01 1.91648e-04 DD step 27388499 load imb.: force 20.7% Step Time Lambda 27388500 547770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16613e+03 1.23720e+04 2.52602e+01 4.56543e+01 -9.17234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48299e+04 -1.53805e+04 -1.26325e+05 3.13735e+04 -9.49513e+04 Temperature Pressure (bar) Constr. rmsd 3.00103e+02 -7.13980e+01 1.96124e-04 DD step 27388999 load imb.: force 19.7% Step Time Lambda 27389000 547780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87951e+03 1.21444e+04 2.51077e+01 5.73239e+01 -9.13828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48389e+04 -1.51579e+04 -1.26273e+05 3.24256e+04 -9.38477e+04 Temperature Pressure (bar) Constr. rmsd 3.10167e+02 2.72180e+01 2.01553e-04 DD step 27389499 load imb.: force 20.7% Step Time Lambda 27389500 547790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16863e+03 1.20485e+04 2.37496e+01 8.40317e+01 -9.14511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42209e+04 -1.50550e+04 -1.25402e+05 3.11438e+04 -9.42582e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 1.26029e+01 2.01014e-04 DD step 27389999 load imb.: force 20.5% Step Time Lambda 27390000 547800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24926e+03 1.23555e+04 2.98350e+01 6.39064e+01 -9.07088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56913e+04 -1.54934e+04 -1.26195e+05 3.08559e+04 -9.53392e+04 Temperature Pressure (bar) Constr. rmsd 2.95152e+02 2.27880e+01 2.04611e-04 DD step 27390499 load imb.: force 20.3% Step Time Lambda 27390500 547810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96087e+03 1.23137e+04 3.87652e+01 6.29296e+01 -9.11502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53444e+04 -1.52339e+04 -1.26352e+05 3.09985e+04 -9.53537e+04 Temperature Pressure (bar) Constr. rmsd 2.96515e+02 2.82635e+01 1.84594e-04 DD step 27390999 load imb.: force 22.8% Step Time Lambda 27391000 547820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89340e+03 1.22083e+04 3.91543e+01 6.84597e+01 -9.12452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47968e+04 -1.52032e+04 -1.26036e+05 3.15487e+04 -9.44872e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 -2.69004e+01 1.88705e-04 DD step 27391499 load imb.: force 17.9% Step Time Lambda 27391500 547830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17229e+03 1.18941e+04 2.79714e+01 7.37231e+01 -9.15109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42919e+04 -1.51735e+04 -1.25808e+05 3.12550e+04 -9.45533e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 -1.02758e+02 1.89988e-04 DD step 27391999 load imb.: force 17.6% Step Time Lambda 27392000 547840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89428e+03 1.23146e+04 2.67244e+01 6.20020e+01 -9.14820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44189e+04 -1.51098e+04 -1.25713e+05 3.12184e+04 -9.44947e+04 Temperature Pressure (bar) Constr. rmsd 2.98619e+02 4.77258e+01 2.10581e-04 DD step 27392499 load imb.: force 19.7% Step Time Lambda 27392500 547850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13704e+03 1.23028e+04 3.73970e+01 5.17088e+01 -9.11889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52106e+04 -1.54032e+04 -1.26274e+05 3.07680e+04 -9.55057e+04 Temperature Pressure (bar) Constr. rmsd 2.94311e+02 -1.55350e+01 1.88990e-04 DD step 27392999 load imb.: force 16.9% Step Time Lambda 27393000 547860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85281e+03 1.22852e+04 3.18975e+01 6.55661e+01 -9.15720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50221e+04 -1.50567e+04 -1.26415e+05 3.13377e+04 -9.50776e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 -6.80478e+01 1.87838e-04 DD step 27393499 load imb.: force 19.8% Step Time Lambda 27393500 547870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11329e+03 1.20305e+04 2.21618e+01 3.28374e+01 -9.10666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47495e+04 -1.50619e+04 -1.25679e+05 3.13580e+04 -9.43213e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 2.08265e+01 2.01997e-04 DD step 27393999 load imb.: force 20.0% Step Time Lambda 27394000 547880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04537e+03 1.22595e+04 2.46354e+01 3.62902e+01 -9.07581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51537e+04 -1.51924e+04 -1.25738e+05 3.13986e+04 -9.43398e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 1.03472e+02 1.94395e-04 DD step 27394499 load imb.: force 20.0% Step Time Lambda 27394500 547890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94089e+03 1.22551e+04 3.69280e+01 6.87074e+01 -9.13156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45895e+04 -1.52761e+04 -1.25880e+05 3.16660e+04 -9.42136e+04 Temperature Pressure (bar) Constr. rmsd 3.02900e+02 6.36828e+01 2.00843e-04 DD step 27394999 load imb.: force 18.4% Step Time Lambda 27395000 547900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98917e+03 1.23274e+04 1.21952e+01 8.99945e+01 -9.11147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47579e+04 -1.52961e+04 -1.25750e+05 3.09523e+04 -9.47977e+04 Temperature Pressure (bar) Constr. rmsd 2.96073e+02 4.30465e+01 1.81987e-04 DD step 27395499 load imb.: force 25.6% Step Time Lambda 27395500 547910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17001e+03 1.22698e+04 1.84427e+01 7.89155e+01 -9.09715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54833e+04 -1.53246e+04 -1.26242e+05 3.15124e+04 -9.47298e+04 Temperature Pressure (bar) Constr. rmsd 3.01432e+02 1.89087e+00 1.89395e-04 DD step 27395999 load imb.: force 21.5% Step Time Lambda 27396000 547920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00065e+03 1.22868e+04 2.36384e+01 6.11837e+01 -9.14537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45457e+04 -1.52082e+04 -1.25835e+05 3.11003e+04 -9.47350e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 -6.49390e+01 1.97662e-04 DD step 27396499 load imb.: force 18.7% Step Time Lambda 27396500 547930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88716e+03 1.22892e+04 2.51117e+01 5.84448e+01 -9.20375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43279e+04 -1.53559e+04 -1.26461e+05 3.12913e+04 -9.51700e+04 Temperature Pressure (bar) Constr. rmsd 2.99317e+02 -9.25360e+01 1.97483e-04 DD step 27396999 load imb.: force 19.8% Step Time Lambda 27397000 547940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90449e+03 1.22169e+04 2.05468e+01 5.27161e+01 -9.12908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52014e+04 -1.51933e+04 -1.26491e+05 3.17671e+04 -9.47237e+04 Temperature Pressure (bar) Constr. rmsd 3.03868e+02 6.06660e+01 2.01309e-04 DD step 27397499 load imb.: force 20.4% Step Time Lambda 27397500 547950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11028e+03 1.21090e+04 2.70626e+01 7.84072e+01 -9.09840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45322e+04 -1.51580e+04 -1.25349e+05 3.16017e+04 -9.37477e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 -5.46808e+01 2.09128e-04 DD step 27397999 load imb.: force 19.9% Step Time Lambda 27398000 547960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08374e+03 1.23824e+04 2.77165e+01 6.07424e+01 -9.08152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53308e+04 -1.54342e+04 -1.26026e+05 3.15151e+04 -9.45105e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 5.07250e+00 2.05014e-04 DD step 27398499 load imb.: force 22.6% Step Time Lambda 27398500 547970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95010e+03 1.22274e+04 3.51653e+01 5.11389e+01 -9.20454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46380e+04 -1.52936e+04 -1.26713e+05 3.12196e+04 -9.54935e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 -2.81707e+01 1.83001e-04 DD step 27398999 load imb.: force 21.5% Step Time Lambda 27399000 547980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07647e+03 1.22623e+04 3.18097e+01 5.70552e+01 -9.06626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56340e+04 -1.52893e+04 -1.26158e+05 3.13297e+04 -9.48287e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 1.78010e+02 1.94962e-04 DD step 27399499 load imb.: force 18.1% Step Time Lambda 27399500 547990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10106e+03 1.23097e+04 3.13980e+01 4.62689e+01 -9.10166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50779e+04 -1.52781e+04 -1.25884e+05 3.17719e+04 -9.41123e+04 Temperature Pressure (bar) Constr. rmsd 3.03914e+02 -5.21897e+01 2.04746e-04 DD step 27399999 load imb.: force 18.8% Step Time Lambda 27400000 548000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18744e+03 1.22951e+04 3.03406e+01 6.88090e+01 -9.07296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55319e+04 -1.54135e+04 -1.26093e+05 3.14987e+04 -9.45946e+04 Temperature Pressure (bar) Constr. rmsd 3.01301e+02 9.40751e-01 1.91943e-04 DD step 27400499 load imb.: force 22.9% Step Time Lambda 27400500 548010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11677e+03 1.22368e+04 3.87800e+01 7.51783e+01 -9.16328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47873e+04 -1.52812e+04 -1.26234e+05 3.13755e+04 -9.48582e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 -8.78935e+01 1.89615e-04 DD step 27400999 load imb.: force 20.8% Step Time Lambda 27401000 548020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07599e+03 1.20900e+04 4.18599e+01 8.13093e+01 -9.16089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44159e+04 -1.52417e+04 -1.25977e+05 3.14220e+04 -9.45554e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 -3.30438e+01 1.87473e-04 DD step 27401499 load imb.: force 17.7% Step Time Lambda 27401500 548030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06281e+03 1.23501e+04 2.02952e+01 6.50660e+01 -9.07806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50281e+04 -1.53653e+04 -1.25676e+05 3.12059e+04 -9.44697e+04 Temperature Pressure (bar) Constr. rmsd 2.98500e+02 -1.84167e+01 1.89157e-04 DD step 27401999 load imb.: force 19.3% Step Time Lambda 27402000 548040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14471e+03 1.20993e+04 1.99360e+01 6.80986e+01 -9.14144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45073e+04 -1.52214e+04 -1.25811e+05 3.10122e+04 -9.47989e+04 Temperature Pressure (bar) Constr. rmsd 2.96647e+02 -8.24696e+01 1.80384e-04 DD step 27402499 load imb.: force 18.6% Step Time Lambda 27402500 548050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03166e+03 1.20578e+04 2.21661e+01 8.28861e+01 -9.13013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44223e+04 -1.52637e+04 -1.25793e+05 3.09811e+04 -9.48117e+04 Temperature Pressure (bar) Constr. rmsd 2.96350e+02 5.36511e+01 1.91761e-04 DD step 27402999 load imb.: force 18.7% Step Time Lambda 27403000 548060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98086e+03 1.21043e+04 1.94408e+01 6.38138e+01 -9.01856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46911e+04 -1.51387e+04 -1.24847e+05 3.13281e+04 -9.35189e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 4.42798e+01 1.88717e-04 DD step 27403499 load imb.: force 19.8% Step Time Lambda 27403500 548070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10326e+03 1.22547e+04 2.21947e+01 5.71359e+01 -9.13062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45143e+04 -1.51865e+04 -1.25570e+05 3.15760e+04 -9.39938e+04 Temperature Pressure (bar) Constr. rmsd 3.02040e+02 -6.28082e-01 1.91094e-04 DD step 27403999 load imb.: force 18.7% Step Time Lambda 27404000 548080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24596e+03 1.25164e+04 2.35294e+01 6.17185e+01 -9.11469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57628e+04 -1.55144e+04 -1.26576e+05 3.13217e+04 -9.52547e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 7.77410e+01 2.01521e-04 DD step 27404499 load imb.: force 19.8% Step Time Lambda 27404500 548090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24972e+03 1.20057e+04 3.46140e+01 4.86504e+01 -9.12795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47534e+04 -1.52687e+04 -1.25963e+05 3.09544e+04 -9.50086e+04 Temperature Pressure (bar) Constr. rmsd 2.96094e+02 5.04639e+01 1.90314e-04 DD step 27404999 load imb.: force 21.4% Step Time Lambda 27405000 548100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17960e+03 1.21611e+04 2.45798e+01 6.37058e+01 -9.09761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47794e+04 -1.51931e+04 -1.25520e+05 3.14981e+04 -9.40214e+04 Temperature Pressure (bar) Constr. rmsd 3.01295e+02 -8.00333e+01 1.93809e-04 DD step 27405499 load imb.: force 19.8% Step Time Lambda 27405500 548110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38334e+03 1.22204e+04 3.02233e+01 4.81512e+01 -9.15586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46957e+04 -1.52018e+04 -1.25774e+05 3.13217e+04 -9.44523e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 4.09700e+01 2.05399e-04 DD step 27405999 load imb.: force 18.4% Step Time Lambda 27406000 548120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13717e+03 1.21426e+04 3.49194e+01 9.22309e+01 -9.15278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45257e+04 -1.51226e+04 -1.25769e+05 3.10037e+04 -9.47654e+04 Temperature Pressure (bar) Constr. rmsd 2.96566e+02 -2.41446e+01 1.86389e-04 DD step 27406499 load imb.: force 20.8% Step Time Lambda 27406500 548130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04596e+03 1.21730e+04 2.44411e+01 6.81822e+01 -9.11495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47377e+04 -1.52633e+04 -1.25839e+05 3.15589e+04 -9.42800e+04 Temperature Pressure (bar) Constr. rmsd 3.01877e+02 -1.59507e+01 1.96746e-04 DD step 27406999 load imb.: force 23.6% Step Time Lambda 27407000 548140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91261e+03 1.24128e+04 3.47667e+01 6.26159e+01 -9.05529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51822e+04 -1.53742e+04 -1.25686e+05 3.11573e+04 -9.45292e+04 Temperature Pressure (bar) Constr. rmsd 2.98035e+02 -6.92361e+01 2.01085e-04 DD step 27407499 load imb.: force 18.3% Step Time Lambda 27407500 548150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23413e+03 1.21205e+04 2.27946e+01 6.16473e+01 -9.15975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48785e+04 -1.51805e+04 -1.26217e+05 3.12218e+04 -9.49956e+04 Temperature Pressure (bar) Constr. rmsd 2.98652e+02 2.78504e+01 2.07249e-04 DD step 27407999 load imb.: force 19.8% Step Time Lambda 27408000 548160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06026e+03 1.22834e+04 2.36361e+01 6.62657e+01 -9.07068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48995e+04 -1.51811e+04 -1.25354e+05 3.14008e+04 -9.39530e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 1.91241e+01 1.91697e-04 DD step 27408499 load imb.: force 20.1% Step Time Lambda 27408500 548170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97153e+03 1.22847e+04 2.06610e+01 4.22658e+01 -9.06623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49057e+04 -1.53435e+04 -1.25592e+05 3.10166e+04 -9.45758e+04 Temperature Pressure (bar) Constr. rmsd 2.96689e+02 4.63276e+00 1.84303e-04 DD step 27408999 load imb.: force 22.7% Step Time Lambda 27409000 548180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94533e+03 1.21632e+04 3.91592e+01 5.27672e+01 -9.11660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48920e+04 -1.51076e+04 -1.25965e+05 3.14202e+04 -9.45450e+04 Temperature Pressure (bar) Constr. rmsd 3.00549e+02 7.13081e+01 1.98409e-04 DD step 27409499 load imb.: force 19.6% Step Time Lambda 27409500 548190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03513e+03 1.22677e+04 1.49021e+01 4.96859e+01 -9.13031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50494e+04 -1.51920e+04 -1.26177e+05 3.11592e+04 -9.50178e+04 Temperature Pressure (bar) Constr. rmsd 2.98053e+02 7.46480e+01 1.94702e-04 DD step 27409999 load imb.: force 20.8% Step Time Lambda 27410000 548200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16762e+03 1.22298e+04 3.14134e+01 6.44659e+01 -9.17464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43764e+04 -1.52544e+04 -1.25884e+05 3.10560e+04 -9.48279e+04 Temperature Pressure (bar) Constr. rmsd 2.97066e+02 -6.53451e+01 1.97672e-04 DD step 27410499 load imb.: force 17.7% Step Time Lambda 27410500 548210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27951e+03 1.24585e+04 2.71275e+01 4.86972e+01 -9.15256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52557e+04 -1.54641e+04 -1.26432e+05 3.16357e+04 -9.47959e+04 Temperature Pressure (bar) Constr. rmsd 3.02611e+02 2.70941e+01 2.04761e-04 DD step 27410999 load imb.: force 18.2% Step Time Lambda 27411000 548220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14017e+03 1.21218e+04 2.84391e+01 4.88076e+01 -9.13958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45242e+04 -1.53223e+04 -1.25903e+05 3.17613e+04 -9.41418e+04 Temperature Pressure (bar) Constr. rmsd 3.03812e+02 -2.06400e+01 2.01631e-04 DD step 27411499 load imb.: force 20.9% Step Time Lambda 27411500 548230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13174e+03 1.20095e+04 2.09659e+01 7.54671e+01 -9.17180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44079e+04 -1.51249e+04 -1.26013e+05 3.12333e+04 -9.47799e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 -1.57565e+02 1.92061e-04 DD step 27411999 load imb.: force 21.5% Step Time Lambda 27412000 548240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10727e+03 1.21654e+04 1.57698e+01 5.93476e+01 -9.08570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46932e+04 -1.52773e+04 -1.25480e+05 3.16017e+04 -9.38780e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 3.28322e+01 1.93685e-04 DD step 27412499 load imb.: force 20.6% Step Time Lambda 27412500 548250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88781e+03 1.23213e+04 2.59485e+01 4.76284e+01 -9.15379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50452e+04 -1.53185e+04 -1.26619e+05 3.14189e+04 -9.52000e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 -3.97675e+01 1.85127e-04 DD step 27412999 load imb.: force 21.7% Step Time Lambda 27413000 548260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04798e+03 1.24571e+04 2.20100e+01 6.94944e+01 -9.18731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52805e+04 -1.53073e+04 -1.26864e+05 3.14747e+04 -9.53896e+04 Temperature Pressure (bar) Constr. rmsd 3.01071e+02 1.53728e+01 1.90573e-04 DD step 27413499 load imb.: force 18.6% Step Time Lambda 27413500 548270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10601e+03 1.22707e+04 4.03430e+01 4.83226e+01 -9.11782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53409e+04 -1.52187e+04 -1.26272e+05 3.16934e+04 -9.45790e+04 Temperature Pressure (bar) Constr. rmsd 3.03162e+02 4.72578e+01 1.97702e-04 DD step 27413999 load imb.: force 16.3% Step Time Lambda 27414000 548280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06123e+03 1.20874e+04 2.04066e+01 5.93611e+01 -9.17879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40729e+04 -1.52065e+04 -1.25839e+05 3.09124e+04 -9.49265e+04 Temperature Pressure (bar) Constr. rmsd 2.95692e+02 -2.92444e+01 1.85795e-04 DD step 27414499 load imb.: force 18.9% Step Time Lambda 27414500 548290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96209e+03 1.22898e+04 2.09992e+01 4.26466e+01 -9.09384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46018e+04 -1.51619e+04 -1.25387e+05 3.16651e+04 -9.37214e+04 Temperature Pressure (bar) Constr. rmsd 3.02892e+02 1.19913e+01 2.03046e-04 DD step 27414999 load imb.: force 19.6% Step Time Lambda 27415000 548300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23112e+03 1.24589e+04 5.59257e+01 4.43604e+01 -9.13435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48464e+04 -1.53519e+04 -1.25751e+05 3.13278e+04 -9.44236e+04 Temperature Pressure (bar) Constr. rmsd 2.99666e+02 1.48514e+02 1.91164e-04 DD step 27415499 load imb.: force 23.7% Step Time Lambda 27415500 548310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91826e+03 1.22437e+04 1.96962e+01 5.70855e+01 -9.07204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53873e+04 -1.52870e+04 -1.26156e+05 3.13462e+04 -9.48098e+04 Temperature Pressure (bar) Constr. rmsd 2.99842e+02 7.39459e+00 1.89791e-04 DD step 27415999 load imb.: force 19.8% Step Time Lambda 27416000 548320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02122e+03 1.21149e+04 1.95862e+01 5.68861e+01 -9.08389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53000e+04 -1.53304e+04 -1.26257e+05 3.14730e+04 -9.47836e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 -1.39359e+01 1.93123e-04 DD step 27416499 load imb.: force 20.5% Step Time Lambda 27416500 548330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31218e+03 1.22470e+04 2.70233e+01 6.58939e+01 -9.11070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46432e+04 -1.53236e+04 -1.25422e+05 3.19406e+04 -9.34811e+04 Temperature Pressure (bar) Constr. rmsd 3.05527e+02 -7.56252e+01 1.99171e-04 DD step 27416999 load imb.: force 20.0% Step Time Lambda 27417000 548340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00112e+03 1.23155e+04 3.00409e+01 7.28874e+01 -9.14576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51598e+04 -1.53832e+04 -1.26581e+05 3.10898e+04 -9.54913e+04 Temperature Pressure (bar) Constr. rmsd 2.97389e+02 -7.50007e+01 1.98042e-04 DD step 27417499 load imb.: force 18.6% Step Time Lambda 27417500 548350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02213e+03 1.21174e+04 3.06231e+01 3.90880e+01 -9.19352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45921e+04 -1.52654e+04 -1.26583e+05 3.12603e+04 -9.53230e+04 Temperature Pressure (bar) Constr. rmsd 2.99020e+02 5.25730e+00 1.98496e-04 DD step 27417999 load imb.: force 18.3% Step Time Lambda 27418000 548360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90963e+03 1.24188e+04 3.56028e+01 4.77610e+01 -9.12895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50908e+04 -1.53070e+04 -1.26275e+05 3.14927e+04 -9.47828e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 1.21867e+02 2.01196e-04 DD step 27418499 load imb.: force 20.5% Step Time Lambda 27418500 548370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15315e+03 1.22873e+04 2.50882e+01 6.84391e+01 -9.15165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52766e+04 -1.51829e+04 -1.26442e+05 3.16579e+04 -9.47841e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 4.21986e+01 1.87260e-04 DD step 27418999 load imb.: force 19.4% Step Time Lambda 27419000 548380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11504e+03 1.25830e+04 2.36402e+01 7.98808e+01 -9.14892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56115e+04 -1.53792e+04 -1.26678e+05 3.11651e+04 -9.55133e+04 Temperature Pressure (bar) Constr. rmsd 2.98109e+02 -6.99524e+01 1.96777e-04 DD step 27419499 load imb.: force 18.8% Step Time Lambda 27419500 548390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09092e+03 1.23773e+04 1.73441e+01 6.99885e+01 -9.08081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52816e+04 -1.52703e+04 -1.25804e+05 3.12237e+04 -9.45807e+04 Temperature Pressure (bar) Constr. rmsd 2.98670e+02 -6.53107e+01 2.05051e-04 DD step 27419999 load imb.: force 19.0% Step Time Lambda 27420000 548400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15443e+03 1.23302e+04 4.61747e+01 7.39687e+01 -9.09699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58194e+04 -1.53214e+04 -1.26506e+05 3.11285e+04 -9.53773e+04 Temperature Pressure (bar) Constr. rmsd 2.97759e+02 -3.24862e+01 2.00840e-04 DD step 27420499 load imb.: force 18.4% Step Time Lambda 27420500 548410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04153e+03 1.22022e+04 2.96478e+01 4.02060e+01 -9.12489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46623e+04 -1.51572e+04 -1.25755e+05 3.10874e+04 -9.46674e+04 Temperature Pressure (bar) Constr. rmsd 2.97366e+02 -1.40830e+01 1.98763e-04 DD step 27420999 load imb.: force 20.6% Step Time Lambda 27421000 548420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89570e+03 1.22639e+04 1.82028e+01 7.17025e+01 -9.13045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49025e+04 -1.52831e+04 -1.26241e+05 3.19201e+04 -9.43204e+04 Temperature Pressure (bar) Constr. rmsd 3.05332e+02 7.95940e+01 2.02599e-04 DD step 27421499 load imb.: force 18.7% Step Time Lambda 27421500 548430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04152e+03 1.21867e+04 3.36029e+01 7.14200e+01 -9.08832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50420e+04 -1.52971e+04 -1.25889e+05 3.14668e+04 -9.44222e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 5.39123e+01 1.99183e-04 DD step 27421999 load imb.: force 20.5% Step Time Lambda 27422000 548440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23248e+03 1.21353e+04 2.50244e+01 4.02433e+01 -9.09654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45810e+04 -1.51621e+04 -1.25275e+05 3.16393e+04 -9.36361e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 1.24608e+00 2.00298e-04 DD step 27422499 load imb.: force 18.9% Step Time Lambda 27422500 548450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20400e+03 1.22547e+04 3.07015e+01 5.92247e+01 -9.14322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48332e+04 -1.53258e+04 -1.26043e+05 3.16834e+04 -9.43591e+04 Temperature Pressure (bar) Constr. rmsd 3.03067e+02 -5.52248e+01 1.99372e-04 DD step 27422999 load imb.: force 20.7% Step Time Lambda 27423000 548460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10346e+03 1.21881e+04 2.48161e+01 7.29099e+01 -9.13286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43192e+04 -1.53506e+04 -1.25609e+05 3.14384e+04 -9.41708e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 3.80543e+01 2.05899e-04 DD step 27423499 load imb.: force 20.3% Step Time Lambda 27423500 548470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09346e+03 1.23607e+04 5.50899e+01 6.05585e+01 -9.13358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46202e+04 -1.53243e+04 -1.25710e+05 3.18559e+04 -9.38545e+04 Temperature Pressure (bar) Constr. rmsd 3.04718e+02 -1.89423e+00 2.07087e-04 DD step 27423999 load imb.: force 20.2% Step Time Lambda 27424000 548480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83156e+03 1.23577e+04 2.70067e+01 6.88529e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48196e+04 -1.51253e+04 -1.26027e+05 3.13627e+04 -9.46643e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -4.88100e+01 1.90881e-04 DD step 27424499 load imb.: force 19.7% Step Time Lambda 27424500 548490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13421e+03 1.21476e+04 1.79246e+01 5.37149e+01 -9.14487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48811e+04 -1.52999e+04 -1.26276e+05 3.15612e+04 -9.47151e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 -1.66898e+01 1.90936e-04 DD step 27424999 load imb.: force 17.9% Step Time Lambda 27425000 548500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17493e+03 1.21042e+04 3.05602e+01 6.96092e+01 -9.13241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44412e+04 -1.51477e+04 -1.25534e+05 3.21323e+04 -9.34015e+04 Temperature Pressure (bar) Constr. rmsd 3.07361e+02 7.49798e+01 2.05812e-04 DD step 27425499 load imb.: force 17.8% Step Time Lambda 27425500 548510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11466e+03 1.23193e+04 2.92294e+01 6.41562e+01 -9.14142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56492e+04 -1.53203e+04 -1.26856e+05 3.12384e+04 -9.56179e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 7.84736e+01 1.89485e-04 DD step 27425999 load imb.: force 19.0% Step Time Lambda 27426000 548520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25409e+03 1.21602e+04 2.80693e+01 6.81248e+01 -9.13252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49857e+04 -1.52866e+04 -1.26087e+05 3.12812e+04 -9.48058e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 6.12616e+01 2.07399e-04 DD step 27426499 load imb.: force 17.7% Step Time Lambda 27426500 548530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03470e+03 1.20951e+04 2.87893e+01 6.48970e+01 -9.16717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45963e+04 -1.51332e+04 -1.26178e+05 3.15182e+04 -9.46595e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 4.22799e+01 2.00852e-04 DD step 27426999 load imb.: force 17.5% Step Time Lambda 27427000 548540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99365e+03 1.21046e+04 1.41703e+01 5.30964e+01 -9.15749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44324e+04 -1.51288e+04 -1.25971e+05 3.09685e+04 -9.50021e+04 Temperature Pressure (bar) Constr. rmsd 2.96228e+02 -1.13293e+02 1.95642e-04 DD step 27427499 load imb.: force 19.5% Step Time Lambda 27427500 548550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09840e+03 1.19961e+04 3.44031e+01 3.32269e+01 -9.13837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44584e+04 -1.51207e+04 -1.25801e+05 3.14682e+04 -9.43324e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 4.70979e+01 1.92548e-04 DD step 27427999 load imb.: force 20.0% Step Time Lambda 27428000 548560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97246e+03 1.21198e+04 3.86960e+01 5.84125e+01 -9.12962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51768e+04 -1.52263e+04 -1.26510e+05 3.14867e+04 -9.50233e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 1.08464e+01 1.91435e-04 DD step 27428499 load imb.: force 17.3% Step Time Lambda 27428500 548570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17121e+03 1.21513e+04 3.12494e+01 6.61268e+01 -9.18420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46664e+04 -1.52896e+04 -1.26378e+05 3.15497e+04 -9.48283e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 2.53574e+01 1.95648e-04 DD step 27428999 load imb.: force 19.4% Step Time Lambda 27429000 548580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24655e+03 1.20341e+04 2.80123e+01 7.44292e+01 -9.09244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44394e+04 -1.53199e+04 -1.25301e+05 3.11410e+04 -9.41596e+04 Temperature Pressure (bar) Constr. rmsd 2.97879e+02 7.02860e+00 1.85128e-04 DD step 27429499 load imb.: force 22.8% Step Time Lambda 27429500 548590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18867e+03 1.25845e+04 2.24133e+01 8.81110e+01 -9.19051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52750e+04 -1.54135e+04 -1.26710e+05 3.10696e+04 -9.56403e+04 Temperature Pressure (bar) Constr. rmsd 2.97196e+02 3.24862e+00 1.98704e-04 DD step 27429999 load imb.: force 19.2% Step Time Lambda 27430000 548600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26173e+03 1.23193e+04 3.06529e+01 5.67069e+01 -9.14849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54784e+04 -1.54400e+04 -1.26735e+05 3.09961e+04 -9.57389e+04 Temperature Pressure (bar) Constr. rmsd 2.96492e+02 -1.58969e+01 1.87355e-04 DD step 27430499 load imb.: force 21.1% Step Time Lambda 27430500 548610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11438e+03 1.25317e+04 3.42096e+01 5.59918e+01 -9.11719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49370e+04 -1.53428e+04 -1.25715e+05 3.10505e+04 -9.46649e+04 Temperature Pressure (bar) Constr. rmsd 2.97013e+02 -2.29394e+01 1.90007e-04 DD step 27430999 load imb.: force 20.3% Step Time Lambda 27431000 548620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21905e+03 1.22364e+04 2.56431e+01 7.36275e+01 -9.07510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45635e+04 -1.52907e+04 -1.25050e+05 3.14209e+04 -9.36296e+04 Temperature Pressure (bar) Constr. rmsd 3.00556e+02 -2.98892e+01 1.98305e-04 DD step 27431499 load imb.: force 20.4% Step Time Lambda 27431500 548630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10459e+03 1.22035e+04 4.25643e+01 5.62676e+01 -9.11457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49925e+04 -1.53487e+04 -1.26080e+05 3.17394e+04 -9.43405e+04 Temperature Pressure (bar) Constr. rmsd 3.03603e+02 1.28816e+02 1.97859e-04 DD step 27431999 load imb.: force 19.4% Step Time Lambda 27432000 548640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14634e+03 1.20485e+04 2.35454e+01 6.42431e+01 -9.13156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44895e+04 -1.51049e+04 -1.25627e+05 3.13947e+04 -9.42326e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 1.79841e+01 1.93881e-04 DD step 27432499 load imb.: force 20.5% Step Time Lambda 27432500 548650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15225e+03 1.24938e+04 3.25637e+01 6.31260e+01 -9.10856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52136e+04 -1.53543e+04 -1.25912e+05 3.16218e+04 -9.42901e+04 Temperature Pressure (bar) Constr. rmsd 3.02478e+02 -4.52493e+01 2.00842e-04 DD step 27432999 load imb.: force 22.5% Step Time Lambda 27433000 548660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98715e+03 1.22235e+04 3.02182e+01 4.93607e+01 -9.07769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48983e+04 -1.51428e+04 -1.25528e+05 3.12311e+04 -9.42967e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -6.57702e+01 1.93970e-04 DD step 27433499 load imb.: force 18.7% Step Time Lambda 27433500 548670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85612e+03 1.21443e+04 4.96857e+01 5.92310e+01 -9.10230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44063e+04 -1.51460e+04 -1.25466e+05 3.15305e+04 -9.39354e+04 Temperature Pressure (bar) Constr. rmsd 3.01605e+02 2.78261e+01 1.99992e-04 DD step 27433999 load imb.: force 21.6% Step Time Lambda 27434000 548680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15612e+03 1.22913e+04 3.14249e+01 4.69419e+01 -9.15572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44846e+04 -1.53689e+04 -1.25885e+05 3.13626e+04 -9.45224e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 -2.20277e+01 1.95329e-04 DD step 27434499 load imb.: force 18.4% Step Time Lambda 27434500 548690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18942e+03 1.22653e+04 2.15314e+01 6.96152e+01 -9.14911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51098e+04 -1.53239e+04 -1.26379e+05 3.10451e+04 -9.53339e+04 Temperature Pressure (bar) Constr. rmsd 2.96961e+02 5.54057e-01 1.92000e-04 DD step 27434999 load imb.: force 20.9% Step Time Lambda 27435000 548700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79218e+03 1.22028e+04 2.25811e+01 5.56931e+01 -9.11838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52818e+04 -1.51973e+04 -1.26590e+05 3.16123e+04 -9.49772e+04 Temperature Pressure (bar) Constr. rmsd 3.02387e+02 -3.50018e+01 1.92865e-04 DD step 27435499 load imb.: force 22.9% Step Time Lambda 27435500 548710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77515e+03 1.21605e+04 2.58302e+01 4.88203e+01 -9.10380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41270e+04 -1.51769e+04 -1.25332e+05 3.09107e+04 -9.44210e+04 Temperature Pressure (bar) Constr. rmsd 2.95676e+02 2.93596e+01 2.02234e-04 DD step 27435999 load imb.: force 20.2% Step Time Lambda 27436000 548720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12910e+03 1.22641e+04 1.97114e+01 4.93633e+01 -9.09252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45871e+04 -1.52094e+04 -1.25259e+05 3.13486e+04 -9.39109e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 2.20336e+01 2.06881e-04 DD step 27436499 load imb.: force 20.0% Step Time Lambda 27436500 548730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04243e+03 1.21973e+04 2.74951e+01 5.33303e+01 -9.09019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49612e+04 -1.51580e+04 -1.25701e+05 3.11503e+04 -9.45502e+04 Temperature Pressure (bar) Constr. rmsd 2.97968e+02 -2.30525e+01 1.99024e-04 DD step 27436999 load imb.: force 19.3% Step Time Lambda 27437000 548740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15408e+03 1.20902e+04 2.61183e+01 5.22348e+01 -9.04349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44921e+04 -1.51735e+04 -1.24778e+05 3.12268e+04 -9.35511e+04 Temperature Pressure (bar) Constr. rmsd 2.98699e+02 -3.89771e+01 1.88978e-04 DD step 27437499 load imb.: force 22.4% Step Time Lambda 27437500 548750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90009e+03 1.24382e+04 4.66226e+01 7.09964e+01 -9.09632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47459e+04 -1.53580e+04 -1.25611e+05 3.12432e+04 -9.43679e+04 Temperature Pressure (bar) Constr. rmsd 2.98857e+02 -5.85357e+01 2.00283e-04 DD step 27437999 load imb.: force 20.9% Step Time Lambda 27438000 548760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04285e+03 1.21899e+04 3.29329e+01 5.80086e+01 -9.17394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43659e+04 -1.52180e+04 -1.26000e+05 3.12441e+04 -9.47556e+04 Temperature Pressure (bar) Constr. rmsd 2.98865e+02 3.32895e+01 1.94004e-04 DD step 27438499 load imb.: force 22.3% Step Time Lambda 27438500 548770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05040e+03 1.22284e+04 3.22526e+01 4.19069e+01 -9.12860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50178e+04 -1.53181e+04 -1.26269e+05 3.16498e+04 -9.46191e+04 Temperature Pressure (bar) Constr. rmsd 3.02746e+02 5.91297e+01 1.93805e-04 DD step 27438999 load imb.: force 16.7% Step Time Lambda 27439000 548780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18046e+03 1.19504e+04 3.23262e+01 4.97531e+01 -9.15680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42177e+04 -1.51458e+04 -1.25719e+05 3.15308e+04 -9.41878e+04 Temperature Pressure (bar) Constr. rmsd 3.01608e+02 -9.61308e+00 1.95571e-04 DD step 27439499 load imb.: force 17.4% Step Time Lambda 27439500 548790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09624e+03 1.22934e+04 2.60336e+01 6.23904e+01 -9.15648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48706e+04 -1.53788e+04 -1.26336e+05 3.13356e+04 -9.50005e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 -2.28810e+01 1.95705e-04 DD step 27439999 load imb.: force 17.5% Step Time Lambda 27440000 548800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02858e+03 1.23192e+04 3.03813e+01 7.21358e+01 -9.08299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51258e+04 -1.53293e+04 -1.25835e+05 3.12252e+04 -9.46095e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 -3.14844e+01 1.96484e-04 DD step 27440499 load imb.: force 20.3% Step Time Lambda 27440500 548810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02209e+03 1.23110e+04 3.17806e+01 6.31283e+01 -9.05971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45078e+04 -1.50824e+04 -1.24759e+05 3.13108e+04 -9.34485e+04 Temperature Pressure (bar) Constr. rmsd 2.99503e+02 3.45002e+01 1.80842e-04 DD step 27440999 load imb.: force 24.0% Step Time Lambda 27441000 548820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08614e+03 1.21373e+04 2.49065e+01 4.73705e+01 -9.15752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48083e+04 -1.53135e+04 -1.26401e+05 3.14901e+04 -9.49111e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 -6.97120e+01 2.01121e-04 DD step 27441499 load imb.: force 20.1% Step Time Lambda 27441500 548830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06148e+03 1.19930e+04 1.96821e+01 6.09705e+01 -9.16134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40704e+04 -1.51841e+04 -1.25733e+05 3.14982e+04 -9.42345e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 -5.12339e+01 1.89585e-04 DD step 27441999 load imb.: force 19.0% Step Time Lambda 27442000 548840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12949e+03 1.25153e+04 2.29772e+01 7.81346e+01 -9.08738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55347e+04 -1.53281e+04 -1.25991e+05 3.13437e+04 -9.46469e+04 Temperature Pressure (bar) Constr. rmsd 2.99818e+02 7.31074e+01 2.06489e-04 DD step 27442499 load imb.: force 18.6% Step Time Lambda 27442500 548850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08616e+03 1.20893e+04 1.58877e+01 6.58189e+01 -9.18180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40743e+04 -1.50789e+04 -1.25714e+05 3.15110e+04 -9.42031e+04 Temperature Pressure (bar) Constr. rmsd 3.01418e+02 3.48181e+01 1.88308e-04 DD step 27442999 load imb.: force 18.7% Step Time Lambda 27443000 548860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13122e+03 1.21865e+04 2.12222e+01 4.99117e+01 -9.11823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49069e+04 -1.50787e+04 -1.25779e+05 3.11682e+04 -9.46109e+04 Temperature Pressure (bar) Constr. rmsd 2.98139e+02 4.63573e+01 2.00967e-04 DD step 27443499 load imb.: force 21.3% Step Time Lambda 27443500 548870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83488e+03 1.19987e+04 2.24874e+01 5.52908e+01 -9.09250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42506e+04 -1.50435e+04 -1.25308e+05 3.19589e+04 -9.33488e+04 Temperature Pressure (bar) Constr. rmsd 3.05702e+02 1.50102e+02 2.01652e-04 DD step 27443999 load imb.: force 21.9% Step Time Lambda 27444000 548880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81702e+03 1.21409e+04 1.90101e+01 4.57787e+01 -9.12626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53707e+04 -1.52521e+04 -1.26863e+05 3.18637e+04 -9.49990e+04 Temperature Pressure (bar) Constr. rmsd 3.04792e+02 1.05442e+02 2.04180e-04 DD step 27444499 load imb.: force 18.6% Step Time Lambda 27444500 548890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94443e+03 1.21921e+04 2.87228e+01 5.11633e+01 -9.15996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45433e+04 -1.51312e+04 -1.26058e+05 3.17281e+04 -9.43296e+04 Temperature Pressure (bar) Constr. rmsd 3.03494e+02 2.26498e+01 1.96290e-04 DD step 27444999 load imb.: force 18.9% Step Time Lambda 27445000 548900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15249e+03 1.21675e+04 3.51500e+01 6.44434e+01 -9.11068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56232e+04 -1.53246e+04 -1.26635e+05 3.16574e+04 -9.49776e+04 Temperature Pressure (bar) Constr. rmsd 3.02818e+02 -1.75910e+00 1.99103e-04 DD step 27445499 load imb.: force 21.0% Step Time Lambda 27445500 548910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03513e+03 1.21369e+04 3.59643e+01 5.36360e+01 -9.16564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47437e+04 -1.52305e+04 -1.26369e+05 3.13048e+04 -9.50641e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 -4.02053e+00 2.02940e-04 DD step 27445999 load imb.: force 20.5% Step Time Lambda 27446000 548920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91361e+03 1.21222e+04 3.63616e+01 5.36291e+01 -9.10670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48738e+04 -1.52580e+04 -1.26073e+05 3.12712e+04 -9.48017e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 -2.06302e+01 1.95786e-04 DD step 27446499 load imb.: force 20.8% Step Time Lambda 27446500 548930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14703e+03 1.21444e+04 2.82079e+01 6.58333e+01 -9.10510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43630e+04 -1.52597e+04 -1.25288e+05 3.11446e+04 -9.41437e+04 Temperature Pressure (bar) Constr. rmsd 2.97914e+02 -1.73065e+01 1.90972e-04 DD step 27446999 load imb.: force 19.9% Step Time Lambda 27447000 548940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14255e+03 1.23288e+04 3.64672e+01 5.87691e+01 -9.15515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50945e+04 -1.53614e+04 -1.26441e+05 3.15930e+04 -9.48479e+04 Temperature Pressure (bar) Constr. rmsd 3.02202e+02 2.23410e+00 1.89218e-04 DD step 27447499 load imb.: force 19.4% Step Time Lambda 27447500 548950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06379e+03 1.23243e+04 2.55156e+01 4.68919e+01 -9.21774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46839e+04 -1.53206e+04 -1.26721e+05 3.14060e+04 -9.53153e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 -6.78447e+01 2.08278e-04 DD step 27447999 load imb.: force 17.0% Step Time Lambda 27448000 548960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27573e+03 1.22551e+04 4.53480e+01 7.39662e+01 -9.13192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45655e+04 -1.52310e+04 -1.25466e+05 3.13371e+04 -9.41284e+04 Temperature Pressure (bar) Constr. rmsd 2.99754e+02 -3.53796e+00 2.02011e-04 DD step 27448499 load imb.: force 18.6% Step Time Lambda 27448500 548970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21117e+03 1.20594e+04 3.17284e+01 7.92195e+01 -9.18013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45477e+04 -1.52089e+04 -1.26176e+05 3.11418e+04 -9.50346e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 2.37279e+00 1.91440e-04 DD step 27448999 load imb.: force 17.1% Step Time Lambda 27449000 548980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28557e+03 1.22653e+04 2.31472e+01 6.50138e+01 -9.13098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48897e+04 -1.52726e+04 -1.25833e+05 3.15862e+04 -9.42467e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 -2.05829e+01 1.93337e-04 DD step 27449499 load imb.: force 19.4% Step Time Lambda 27449500 548990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23169e+03 1.24033e+04 1.99700e+01 6.24631e+01 -9.13411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51773e+04 -1.54580e+04 -1.26259e+05 3.13419e+04 -9.49171e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 2.11196e+01 1.96450e-04 DD step 27449999 load imb.: force 20.7% Step Time Lambda 27450000 549000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94027e+03 1.22956e+04 3.26800e+01 6.68683e+01 -9.15826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44659e+04 -1.53105e+04 -1.26024e+05 3.18825e+04 -9.41412e+04 Temperature Pressure (bar) Constr. rmsd 3.04971e+02 -5.42236e+01 1.92060e-04 DD step 27450499 load imb.: force 21.6% Step Time Lambda 27450500 549010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08179e+03 1.21251e+04 4.76981e+01 6.75712e+01 -9.15961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44661e+04 -1.53107e+04 -1.26051e+05 3.13339e+04 -9.47169e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 1.31153e+01 1.84470e-04 DD step 27450999 load imb.: force 19.7% Step Time Lambda 27451000 549020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32734e+03 1.24080e+04 2.51981e+01 5.09373e+01 -9.12209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48680e+04 -1.53056e+04 -1.25583e+05 3.14293e+04 -9.41537e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 -1.62834e+01 1.99537e-04 DD step 27451499 load imb.: force 20.5% Step Time Lambda 27451500 549030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37986e+03 1.21614e+04 2.46518e+01 7.45389e+01 -9.14229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50022e+04 -1.54074e+04 -1.26192e+05 3.14343e+04 -9.47577e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 -2.14991e+01 2.05342e-04 DD step 27451999 load imb.: force 20.0% Step Time Lambda 27452000 549040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30111e+03 1.20931e+04 3.37974e+01 5.03367e+01 -9.11244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49504e+04 -1.51689e+04 -1.25765e+05 3.15604e+04 -9.42049e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 1.04504e+02 2.01153e-04 DD step 27452499 load imb.: force 21.9% Step Time Lambda 27452500 549050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09677e+03 1.17701e+04 3.09924e+01 7.17361e+01 -9.13623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46367e+04 -1.52788e+04 -1.26308e+05 3.18831e+04 -9.44251e+04 Temperature Pressure (bar) Constr. rmsd 3.04977e+02 3.30796e+01 2.02114e-04 DD step 27452999 load imb.: force 19.4% Step Time Lambda 27453000 549060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14990e+03 1.22210e+04 3.22470e+01 4.67439e+01 -9.10025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49498e+04 -1.53287e+04 -1.25831e+05 3.08962e+04 -9.49350e+04 Temperature Pressure (bar) Constr. rmsd 2.95537e+02 1.83236e+01 1.88259e-04 DD step 27453499 load imb.: force 17.8% Step Time Lambda 27453500 549070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16758e+03 1.22332e+04 2.08944e+01 5.11787e+01 -9.11917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46362e+04 -1.51796e+04 -1.25535e+05 3.14882e+04 -9.40464e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 3.11905e+01 1.94453e-04 DD step 27453999 load imb.: force 20.8% Step Time Lambda 27454000 549080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05295e+03 1.21355e+04 2.47223e+01 6.38523e+01 -9.12502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45456e+04 -1.52892e+04 -1.25808e+05 3.13474e+04 -9.44606e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 4.48790e+01 2.03630e-04 DD step 27454499 load imb.: force 20.9% Step Time Lambda 27454500 549090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03938e+03 1.21096e+04 2.79638e+01 5.30208e+01 -9.08532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46576e+04 -1.53791e+04 -1.25660e+05 3.12843e+04 -9.43756e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 -4.17606e+01 1.96822e-04 DD step 27454999 load imb.: force 18.0% Step Time Lambda 27455000 549100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16539e+03 1.21671e+04 3.20758e+01 5.56605e+01 -9.14328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45973e+04 -1.53384e+04 -1.25948e+05 3.11387e+04 -9.48096e+04 Temperature Pressure (bar) Constr. rmsd 2.97857e+02 -1.52257e+01 2.00697e-04 DD step 27455499 load imb.: force 20.3% Step Time Lambda 27455500 549110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21284e+03 1.20212e+04 2.23480e+01 7.01146e+01 -9.11390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44556e+04 -1.51718e+04 -1.25440e+05 3.12996e+04 -9.41402e+04 Temperature Pressure (bar) Constr. rmsd 2.99396e+02 5.56023e+01 1.94047e-04 DD step 27455999 load imb.: force 18.8% Step Time Lambda 27456000 549120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95750e+03 1.22142e+04 2.91884e+01 5.31150e+01 -9.15737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48827e+04 -1.51325e+04 -1.26335e+05 3.12595e+04 -9.50754e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 4.68647e+01 1.96421e-04 DD step 27456499 load imb.: force 19.5% Step Time Lambda 27456500 549130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15113e+03 1.22064e+04 3.21064e+01 5.29524e+01 -9.15376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47558e+04 -1.51902e+04 -1.26041e+05 3.15320e+04 -9.45090e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 7.47236e+01 2.00340e-04 DD step 27456999 load imb.: force 24.0% Step Time Lambda 27457000 549140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97106e+03 1.21492e+04 4.36703e+01 4.53463e+01 -9.12743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46864e+04 -1.51977e+04 -1.25949e+05 3.09262e+04 -9.50229e+04 Temperature Pressure (bar) Constr. rmsd 2.95824e+02 2.38116e+01 1.83111e-04 DD step 27457499 load imb.: force 21.6% Step Time Lambda 27457500 549150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03690e+03 1.20999e+04 3.92151e+01 5.29477e+01 -9.17219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43945e+04 -1.51543e+04 -1.26042e+05 3.14218e+04 -9.46199e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 -5.94221e+01 2.05473e-04 DD step 27457999 load imb.: force 23.8% Step Time Lambda 27458000 549160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04865e+03 1.23021e+04 2.81236e+01 4.70942e+01 -9.19478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53135e+04 -1.53064e+04 -1.27142e+05 3.11994e+04 -9.59422e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 -1.51316e+01 2.10975e-04 DD step 27458499 load imb.: force 20.1% Step Time Lambda 27458500 549170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32322e+03 1.23808e+04 2.26183e+01 4.79140e+01 -9.14634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51240e+04 -1.55324e+04 -1.26345e+05 3.15366e+04 -9.48086e+04 Temperature Pressure (bar) Constr. rmsd 3.01663e+02 -1.47781e+01 1.90646e-04 DD step 27458999 load imb.: force 19.8% Step Time Lambda 27459000 549180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09995e+03 1.23129e+04 3.39013e+01 5.76856e+01 -9.12092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46452e+04 -1.54284e+04 -1.25778e+05 3.13741e+04 -9.44043e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 -2.54388e+01 2.01837e-04 DD step 27459499 load imb.: force 20.8% Step Time Lambda 27459500 549190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34529e+03 1.21054e+04 2.94986e+01 4.57867e+01 -9.08232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52503e+04 -1.53581e+04 -1.25906e+05 3.10005e+04 -9.49051e+04 Temperature Pressure (bar) Constr. rmsd 2.96535e+02 5.12972e+01 1.99622e-04 DD step 27459999 load imb.: force 19.2% Step Time Lambda 27460000 549200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98519e+03 1.23204e+04 6.25421e+01 4.86572e+01 -9.07072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47638e+04 -1.53008e+04 -1.25355e+05 3.15010e+04 -9.38542e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 -1.96786e+01 2.09961e-04 DD step 27460499 load imb.: force 17.9% Step Time Lambda 27460500 549210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12457e+03 1.22234e+04 4.48553e+01 8.57970e+01 -9.10422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48632e+04 -1.52404e+04 -1.25667e+05 3.10982e+04 -9.45689e+04 Temperature Pressure (bar) Constr. rmsd 2.97470e+02 7.61928e+00 1.73087e-04 DD step 27460999 load imb.: force 18.1% Step Time Lambda 27461000 549220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15487e+03 1.23047e+04 3.37497e+01 5.09146e+01 -9.14182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49023e+04 -1.52285e+04 -1.26005e+05 3.14063e+04 -9.45985e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 3.20346e+01 1.97515e-04 DD step 27461499 load imb.: force 23.7% Step Time Lambda 27461500 549230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18134e+03 1.21612e+04 3.76332e+01 7.87362e+01 -9.15011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48278e+04 -1.53616e+04 -1.26232e+05 3.14016e+04 -9.48299e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 -5.07945e+01 1.99802e-04 DD step 27461999 load imb.: force 19.9% Step Time Lambda 27462000 549240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11813e+03 1.21913e+04 3.32621e+01 7.63529e+01 -9.16082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46100e+04 -1.51764e+04 -1.25976e+05 3.11885e+04 -9.47871e+04 Temperature Pressure (bar) Constr. rmsd 2.98333e+02 -2.42011e+01 1.83599e-04 DD step 27462499 load imb.: force 18.3% Step Time Lambda 27462500 549250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20887e+03 1.24235e+04 3.17000e+01 7.23803e+01 -9.16875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49886e+04 -1.53446e+04 -1.26284e+05 3.15167e+04 -9.47675e+04 Temperature Pressure (bar) Constr. rmsd 3.01473e+02 -5.63963e+01 2.14433e-04 DD step 27462999 load imb.: force 20.4% Step Time Lambda 27463000 549260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19185e+03 1.19375e+04 3.05006e+01 5.93203e+01 -9.08019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44211e+04 -1.50984e+04 -1.25102e+05 3.16632e+04 -9.34391e+04 Temperature Pressure (bar) Constr. rmsd 3.02873e+02 3.13580e+01 2.04697e-04 DD step 27463499 load imb.: force 20.8% Step Time Lambda 27463500 549270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96618e+03 1.21759e+04 2.71516e+01 6.43836e+01 -9.07254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50291e+04 -1.51808e+04 -1.25702e+05 3.15993e+04 -9.41024e+04 Temperature Pressure (bar) Constr. rmsd 3.02263e+02 -2.87415e+01 2.02548e-04 DD step 27463999 load imb.: force 21.4% Step Time Lambda 27464000 549280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09119e+03 1.22347e+04 3.08015e+01 8.38501e+01 -9.16741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43038e+04 -1.50207e+04 -1.25558e+05 3.12637e+04 -9.42944e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 6.76439e+00 2.09038e-04 DD step 27464499 load imb.: force 17.9% Step Time Lambda 27464500 549290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97594e+03 1.24843e+04 2.50803e+01 7.02120e+01 -9.08951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46897e+04 -1.52173e+04 -1.25247e+05 3.15732e+04 -9.36735e+04 Temperature Pressure (bar) Constr. rmsd 3.02013e+02 -1.69666e+02 2.04198e-04 DD step 27464999 load imb.: force 25.1% Step Time Lambda 27465000 549300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05974e+03 1.22144e+04 2.65868e+01 5.17913e+01 -9.11387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52117e+04 -1.52885e+04 -1.26286e+05 3.11383e+04 -9.51481e+04 Temperature Pressure (bar) Constr. rmsd 2.97853e+02 -8.63114e+01 1.93363e-04 DD step 27465499 load imb.: force 17.7% Step Time Lambda 27465500 549310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09132e+03 1.22191e+04 2.28839e+01 7.01116e+01 -9.10354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44382e+04 -1.53735e+04 -1.25444e+05 3.13541e+04 -9.40895e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 1.22480e+01 1.83079e-04 DD step 27465999 load imb.: force 20.5% Step Time Lambda 27466000 549320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24511e+03 1.22238e+04 2.48956e+01 5.06160e+01 -9.13762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47103e+04 -1.52241e+04 -1.25766e+05 3.11956e+04 -9.45705e+04 Temperature Pressure (bar) Constr. rmsd 2.98401e+02 4.24204e+00 1.91715e-04 DD step 27466499 load imb.: force 17.0% Step Time Lambda 27466500 549330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15157e+03 1.22891e+04 2.52527e+01 4.60693e+01 -9.09179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48612e+04 -1.52253e+04 -1.25492e+05 3.14778e+04 -9.40146e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 -2.35262e+01 1.94047e-04 DD step 27466999 load imb.: force 18.5% Step Time Lambda 27467000 549340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88347e+03 1.20593e+04 1.95071e+01 4.44562e+01 -9.12254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44923e+04 -1.52305e+04 -1.25941e+05 3.13267e+04 -9.46148e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 -5.92929e+01 2.12895e-04 DD step 27467499 load imb.: force 19.0% Step Time Lambda 27467500 549350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01476e+03 1.22012e+04 2.27205e+01 5.38074e+01 -9.19024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46129e+04 -1.52405e+04 -1.26463e+05 3.12331e+04 -9.52302e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 -6.59684e+01 1.90826e-04 DD step 27467999 load imb.: force 18.9% Step Time Lambda 27468000 549360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16323e+03 1.21465e+04 2.17087e+01 4.72997e+01 -9.14590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45377e+04 -1.53503e+04 -1.25968e+05 3.11672e+04 -9.48010e+04 Temperature Pressure (bar) Constr. rmsd 2.98130e+02 2.43706e+01 2.03462e-04 DD step 27468499 load imb.: force 20.2% Step Time Lambda 27468500 549370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90859e+03 1.23249e+04 2.25809e+01 6.03979e+01 -9.10452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49393e+04 -1.52757e+04 -1.25944e+05 3.11266e+04 -9.48172e+04 Temperature Pressure (bar) Constr. rmsd 2.97741e+02 -2.16100e+01 1.86733e-04 DD step 27468999 load imb.: force 18.6% Step Time Lambda 27469000 549380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95223e+03 1.23201e+04 2.60933e+01 5.13500e+01 -9.09644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50432e+04 -1.52640e+04 -1.25922e+05 3.16836e+04 -9.42381e+04 Temperature Pressure (bar) Constr. rmsd 3.03069e+02 5.87924e+00 1.95599e-04 DD step 27469499 load imb.: force 18.7% Step Time Lambda 27469500 549390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06373e+03 1.22261e+04 2.61157e+01 3.44979e+01 -9.07125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49681e+04 -1.52706e+04 -1.25601e+05 3.10753e+04 -9.45254e+04 Temperature Pressure (bar) Constr. rmsd 2.97251e+02 3.97692e+01 1.99612e-04 DD step 27469999 load imb.: force 18.4% Step Time Lambda 27470000 549400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18362e+03 1.23522e+04 5.10135e+01 5.75525e+01 -9.11048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52559e+04 -1.54135e+04 -1.26130e+05 3.12935e+04 -9.48363e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 -2.07346e+01 1.87539e-04 DD step 27470499 load imb.: force 20.4% Step Time Lambda 27470500 549410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94680e+03 1.19489e+04 2.85724e+01 6.15733e+01 -9.14282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41433e+04 -1.49838e+04 -1.25569e+05 3.17549e+04 -9.38145e+04 Temperature Pressure (bar) Constr. rmsd 3.03751e+02 1.30208e+01 1.84474e-04 DD step 27470999 load imb.: force 17.3% Step Time Lambda 27471000 549420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10167e+03 1.19098e+04 2.84614e+01 5.42097e+01 -9.14501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40279e+04 -1.51573e+04 -1.25541e+05 3.15418e+04 -9.39994e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 -7.01286e+01 1.99023e-04 DD step 27471499 load imb.: force 23.4% Step Time Lambda 27471500 549430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04897e+03 1.21800e+04 3.62917e+01 5.55389e+01 -9.13943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45972e+04 -1.51574e+04 -1.25828e+05 3.12779e+04 -9.45501e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 -4.16853e+01 1.90199e-04 DD step 27471999 load imb.: force 17.1% Step Time Lambda 27472000 549440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92854e+03 1.22560e+04 2.71890e+01 5.64965e+01 -9.13891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48765e+04 -1.52845e+04 -1.26282e+05 3.14714e+04 -9.48105e+04 Temperature Pressure (bar) Constr. rmsd 3.01039e+02 -9.15748e+00 1.97240e-04 DD step 27472499 load imb.: force 16.1% Step Time Lambda 27472500 549450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10214e+03 1.22912e+04 2.67579e+01 4.99699e+01 -9.14972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51430e+04 -1.52467e+04 -1.26417e+05 3.14393e+04 -9.49775e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 8.30902e+01 2.00898e-04 DD step 27472999 load imb.: force 18.0% Step Time Lambda 27473000 549460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05270e+03 1.21659e+04 3.48257e+01 8.46355e+01 -9.16918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43466e+04 -1.51565e+04 -1.25857e+05 3.12613e+04 -9.45956e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 4.49869e+01 1.95956e-04 DD step 27473499 load imb.: force 18.3% Step Time Lambda 27473500 549470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18606e+03 1.23580e+04 4.62542e+01 5.74232e+01 -9.10531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56305e+04 -1.53138e+04 -1.26350e+05 3.11464e+04 -9.52034e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 4.43058e+01 1.93420e-04 DD step 27473999 load imb.: force 18.6% Step Time Lambda 27474000 549480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05727e+03 1.23599e+04 4.49570e+01 5.86499e+01 -9.13884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47864e+04 -1.52180e+04 -1.25872e+05 3.11223e+04 -9.47497e+04 Temperature Pressure (bar) Constr. rmsd 2.97700e+02 -1.39862e+02 1.91943e-04 DD step 27474499 load imb.: force 20.0% Step Time Lambda 27474500 549490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20733e+03 1.23296e+04 4.34613e+01 5.52009e+01 -9.15560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47596e+04 -1.53932e+04 -1.26073e+05 3.10871e+04 -9.49861e+04 Temperature Pressure (bar) Constr. rmsd 2.97364e+02 -3.43862e+01 1.89334e-04 DD step 27474999 load imb.: force 19.6% Step Time Lambda 27475000 549500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79474e+03 1.21579e+04 4.48024e+01 3.78166e+01 -9.08555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46393e+04 -1.51954e+04 -1.25655e+05 3.16303e+04 -9.40246e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 -2.33806e+01 1.98746e-04 DD step 27475499 load imb.: force 20.9% Step Time Lambda 27475500 549510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17732e+03 1.21016e+04 3.04626e+01 7.59728e+01 -9.04888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51744e+04 -1.53152e+04 -1.25593e+05 3.10209e+04 -9.45721e+04 Temperature Pressure (bar) Constr. rmsd 2.96730e+02 4.98362e+01 1.91425e-04 DD step 27475999 load imb.: force 19.2% Step Time Lambda 27476000 549520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18192e+03 1.18934e+04 2.04130e+01 5.08872e+01 -9.10600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48597e+04 -1.50691e+04 -1.25842e+05 3.14845e+04 -9.43577e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 5.29317e+01 2.03473e-04 DD step 27476499 load imb.: force 19.9% Step Time Lambda 27476500 549530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07864e+03 1.21980e+04 2.50355e+01 7.36982e+01 -9.06150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47189e+04 -1.53181e+04 -1.25277e+05 3.16344e+04 -9.36422e+04 Temperature Pressure (bar) Constr. rmsd 3.02599e+02 3.74236e+01 1.94274e-04 DD step 27476999 load imb.: force 17.8% Step Time Lambda 27477000 549540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05496e+03 1.22979e+04 3.54918e+01 5.35766e+01 -9.10105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48667e+04 -1.51781e+04 -1.25613e+05 3.18656e+04 -9.37477e+04 Temperature Pressure (bar) Constr. rmsd 3.04810e+02 -2.80547e+01 2.04885e-04 DD step 27477499 load imb.: force 21.1% Step Time Lambda 27477500 549550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15832e+03 1.20971e+04 3.54638e+01 6.92482e+01 -9.02153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50447e+04 -1.52251e+04 -1.25125e+05 3.11679e+04 -9.39571e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 1.00848e+01 1.88148e-04 DD step 27477999 load imb.: force 18.2% Step Time Lambda 27478000 549560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07958e+03 1.24386e+04 4.15757e+01 6.07293e+01 -9.12458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49755e+04 -1.53411e+04 -1.25942e+05 3.12681e+04 -9.46738e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 -1.21363e+02 1.97715e-04 DD step 27478499 load imb.: force 20.7% Step Time Lambda 27478500 549570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11513e+03 1.21131e+04 3.65706e+01 6.62862e+01 -9.15760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46283e+04 -1.52618e+04 -1.26135e+05 3.08411e+04 -9.52938e+04 Temperature Pressure (bar) Constr. rmsd 2.95010e+02 1.98804e+01 2.05090e-04 DD step 27478999 load imb.: force 18.8% Step Time Lambda 27479000 549580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02815e+03 1.23583e+04 3.75039e+01 6.39502e+01 -9.11024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48429e+04 -1.52048e+04 -1.25662e+05 3.16155e+04 -9.40465e+04 Temperature Pressure (bar) Constr. rmsd 3.02418e+02 3.91468e+01 2.03342e-04 DD step 27479499 load imb.: force 20.1% Step Time Lambda 27479500 549590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00769e+03 1.25039e+04 3.83616e+01 9.03168e+01 -9.10816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52579e+04 -1.53009e+04 -1.26000e+05 3.18709e+04 -9.41292e+04 Temperature Pressure (bar) Constr. rmsd 3.04860e+02 3.70332e+01 2.05662e-04 DD step 27479999 load imb.: force 21.1% Step Time Lambda 27480000 549600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92599e+03 1.23400e+04 2.97328e+01 5.44394e+01 -9.08276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54341e+04 -1.52009e+04 -1.26112e+05 3.13473e+04 -9.47650e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 2.87002e+01 1.82615e-04 DD step 27480499 load imb.: force 17.7% Step Time Lambda 27480500 549610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91861e+03 1.24080e+04 2.88861e+01 5.24450e+01 -9.12492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48490e+04 -1.51918e+04 -1.25882e+05 3.13221e+04 -9.45599e+04 Temperature Pressure (bar) Constr. rmsd 2.99611e+02 -1.08057e+01 2.03356e-04 DD step 27480999 load imb.: force 17.3% Step Time Lambda 27481000 549620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01722e+03 1.22191e+04 3.04213e+01 5.65952e+01 -9.13884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43491e+04 -1.51103e+04 -1.25525e+05 3.10985e+04 -9.44261e+04 Temperature Pressure (bar) Constr. rmsd 2.97472e+02 -4.14565e+01 1.93034e-04 DD step 27481499 load imb.: force 17.2% Step Time Lambda 27481500 549630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96550e+03 1.22268e+04 2.33498e+01 5.08128e+01 -9.04029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48429e+04 -1.51093e+04 -1.25089e+05 3.16043e+04 -9.34844e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 -1.80019e+01 1.95403e-04 DD step 27481999 load imb.: force 20.9% Step Time Lambda 27482000 549640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99644e+03 1.24398e+04 3.56771e+01 5.67187e+01 -9.14470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47489e+04 -1.52954e+04 -1.25963e+05 3.14235e+04 -9.45392e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 -7.01200e+01 1.86392e-04 DD step 27482499 load imb.: force 20.9% Step Time Lambda 27482500 549650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06329e+03 1.21969e+04 2.19281e+01 6.53265e+01 -9.11194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47448e+04 -1.52799e+04 -1.25797e+05 3.18019e+04 -9.39948e+04 Temperature Pressure (bar) Constr. rmsd 3.04201e+02 4.34275e+01 2.09019e-04 DD step 27482999 load imb.: force 18.7% Step Time Lambda 27483000 549660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94861e+03 1.25436e+04 5.78456e+01 6.48936e+01 -9.10355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54936e+04 -1.53663e+04 -1.26280e+05 3.14163e+04 -9.48642e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 2.05987e+01 2.09586e-04 DD step 27483499 load imb.: force 18.7% Step Time Lambda 27483500 549670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01795e+03 1.25334e+04 3.03802e+01 6.58549e+01 -9.09326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49629e+04 -1.54017e+04 -1.25650e+05 3.12023e+04 -9.44473e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 -1.77123e+00 1.98552e-04 DD step 27483999 load imb.: force 19.7% Step Time Lambda 27484000 549680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01908e+03 1.20398e+04 2.19514e+01 5.08633e+01 -9.08227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52591e+04 -1.50735e+04 -1.26024e+05 3.20396e+04 -9.39840e+04 Temperature Pressure (bar) Constr. rmsd 3.06474e+02 1.15977e+02 2.08452e-04 DD step 27484499 load imb.: force 20.1% Step Time Lambda 27484500 549690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89208e+03 1.22078e+04 2.92729e+01 5.33374e+01 -9.06704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45393e+04 -1.51698e+04 -1.25197e+05 3.15192e+04 -9.36779e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 -9.64095e+01 1.87403e-04 DD step 27484999 load imb.: force 21.3% Step Time Lambda 27485000 549700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28789e+03 1.22968e+04 2.98360e+01 6.58436e+01 -9.09287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49582e+04 -1.52856e+04 -1.25492e+05 3.14566e+04 -9.40355e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 3.74992e+01 1.85003e-04 DD step 27485499 load imb.: force 22.1% Step Time Lambda 27485500 549710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89172e+03 1.22646e+04 4.54066e+01 5.26904e+01 -9.10290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51009e+04 -1.51978e+04 -1.26073e+05 3.13611e+04 -9.47123e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 7.01158e+01 1.94377e-04 DD step 27485999 load imb.: force 18.4% Step Time Lambda 27486000 549720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04896e+03 1.23566e+04 2.46463e+01 6.54971e+01 -9.12093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50143e+04 -1.52319e+04 -1.25960e+05 3.14202e+04 -9.45396e+04 Temperature Pressure (bar) Constr. rmsd 3.00550e+02 5.26708e+01 2.09736e-04 DD step 27486499 load imb.: force 20.4% Step Time Lambda 27486500 549730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87967e+03 1.23094e+04 2.94468e+01 6.57655e+01 -9.09445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51999e+04 -1.52719e+04 -1.26132e+05 3.15673e+04 -9.45648e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 -1.79971e+01 1.93686e-04 DD step 27486999 load imb.: force 19.6% Step Time Lambda 27487000 549740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04146e+03 1.24498e+04 2.84597e+01 7.36861e+01 -9.12366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55208e+04 -1.53554e+04 -1.26519e+05 3.10394e+04 -9.54800e+04 Temperature Pressure (bar) Constr. rmsd 2.96907e+02 -1.32395e+02 1.94073e-04 DD step 27487499 load imb.: force 19.3% Step Time Lambda 27487500 549750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12790e+03 1.21466e+04 2.25416e+01 4.78455e+01 -9.13691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44477e+04 -1.51667e+04 -1.25639e+05 3.12452e+04 -9.43934e+04 Temperature Pressure (bar) Constr. rmsd 2.98876e+02 -7.86370e+01 1.95525e-04 DD step 27487999 load imb.: force 16.4% Step Time Lambda 27488000 549760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14486e+03 1.21838e+04 3.31184e+01 6.57697e+01 -9.10135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43888e+04 -1.52683e+04 -1.25243e+05 3.16375e+04 -9.36056e+04 Temperature Pressure (bar) Constr. rmsd 3.02628e+02 2.91198e+01 1.98834e-04 DD step 27488499 load imb.: force 20.6% Step Time Lambda 27488500 549770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14799e+03 1.21698e+04 2.41486e+01 8.78798e+01 -9.05263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48008e+04 -1.51829e+04 -1.25080e+05 3.15129e+04 -9.35673e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 4.48289e+01 1.93941e-04 DD step 27488999 load imb.: force 19.0% Step Time Lambda 27489000 549780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95319e+03 1.22069e+04 2.63121e+01 6.01448e+01 -9.12907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42683e+04 -1.52346e+04 -1.25547e+05 3.13966e+04 -9.41505e+04 Temperature Pressure (bar) Constr. rmsd 3.00324e+02 -2.27917e+01 1.98332e-04 DD step 27489499 load imb.: force 17.8% Step Time Lambda 27489500 549790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09697e+03 1.22517e+04 3.43040e+01 6.34907e+01 -9.12097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42519e+04 -1.52513e+04 -1.25266e+05 3.14744e+04 -9.37920e+04 Temperature Pressure (bar) Constr. rmsd 3.01068e+02 4.85453e+00 1.98889e-04 DD step 27489999 load imb.: force 17.9% Step Time Lambda 27490000 549800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17539e+03 1.23212e+04 3.05790e+01 5.38024e+01 -9.12813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44142e+04 -1.53136e+04 -1.25428e+05 3.14130e+04 -9.40151e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 2.76585e+01 1.91930e-04 DD step 27490499 load imb.: force 18.2% Step Time Lambda 27490500 549810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09950e+03 1.23433e+04 2.30289e+01 7.37277e+01 -9.06369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49246e+04 -1.54088e+04 -1.25431e+05 3.13829e+04 -9.40479e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 2.53684e+01 1.99579e-04 DD step 27490999 load imb.: force 18.1% Step Time Lambda 27491000 549820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10598e+03 1.22549e+04 2.69307e+01 6.17436e+01 -9.10477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52570e+04 -1.52849e+04 -1.26140e+05 3.10070e+04 -9.51331e+04 Temperature Pressure (bar) Constr. rmsd 2.96597e+02 6.67334e+00 2.00493e-04 DD step 27491499 load imb.: force 25.1% Step Time Lambda 27491500 549830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08958e+03 1.21835e+04 2.90494e+01 6.16272e+01 -9.14593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42734e+04 -1.52044e+04 -1.25573e+05 3.12610e+04 -9.43124e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -1.01470e+02 2.04975e-04 DD step 27491999 load imb.: force 21.5% Step Time Lambda 27492000 549840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12344e+03 1.22575e+04 3.58011e+01 4.61321e+01 -9.14653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44486e+04 -1.52145e+04 -1.25665e+05 3.10627e+04 -9.46027e+04 Temperature Pressure (bar) Constr. rmsd 2.97130e+02 -7.18264e+01 1.94219e-04 DD step 27492499 load imb.: force 24.2% Step Time Lambda 27492500 549850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99481e+03 1.22836e+04 2.95798e+01 7.59283e+01 -9.19574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48970e+04 -1.53880e+04 -1.26858e+05 3.16187e+04 -9.52398e+04 Temperature Pressure (bar) Constr. rmsd 3.02448e+02 5.10539e+01 1.94738e-04 DD step 27492999 load imb.: force 21.5% Step Time Lambda 27493000 549860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99341e+03 1.23224e+04 3.95615e+01 5.96216e+01 -9.13884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49327e+04 -1.52873e+04 -1.26193e+05 3.10557e+04 -9.51377e+04 Temperature Pressure (bar) Constr. rmsd 2.97063e+02 6.07048e+01 1.99881e-04 DD step 27493499 load imb.: force 17.4% Step Time Lambda 27493500 549870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07845e+03 1.21485e+04 2.70503e+01 4.07904e+01 -9.07918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54145e+04 -1.52232e+04 -1.26135e+05 3.08354e+04 -9.52994e+04 Temperature Pressure (bar) Constr. rmsd 2.94955e+02 3.56088e+00 1.90667e-04 DD step 27493999 load imb.: force 18.6% Step Time Lambda 27494000 549880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08311e+03 1.22849e+04 4.76958e+01 6.66380e+01 -9.11066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48297e+04 -1.53432e+04 -1.25797e+05 3.16523e+04 -9.41449e+04 Temperature Pressure (bar) Constr. rmsd 3.02770e+02 -2.64278e+01 2.10028e-04 DD step 27494499 load imb.: force 21.5% Step Time Lambda 27494500 549890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30076e+03 1.21738e+04 3.18367e+01 9.80074e+01 -9.08318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45375e+04 -1.53566e+04 -1.25122e+05 3.16808e+04 -9.34408e+04 Temperature Pressure (bar) Constr. rmsd 3.03042e+02 -6.79631e+01 1.92701e-04 DD step 27494999 load imb.: force 20.4% Step Time Lambda 27495000 549900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91319e+03 1.24008e+04 3.58596e+01 6.84751e+01 -9.11266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47767e+04 -1.52912e+04 -1.25776e+05 3.12483e+04 -9.45278e+04 Temperature Pressure (bar) Constr. rmsd 2.98905e+02 -5.36146e+01 1.95420e-04 DD step 27495499 load imb.: force 19.2% Step Time Lambda 27495500 549910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05364e+03 1.22076e+04 3.45138e+01 6.93688e+01 -9.12326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49057e+04 -1.52547e+04 -1.26028e+05 3.12654e+04 -9.47625e+04 Temperature Pressure (bar) Constr. rmsd 2.99069e+02 8.74679e+01 1.94408e-04 DD step 27495999 load imb.: force 18.1% Step Time Lambda 27496000 549920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20748e+03 1.21929e+04 4.02418e+01 5.15095e+01 -9.07647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48964e+04 -1.53739e+04 -1.25543e+05 3.09620e+04 -9.45809e+04 Temperature Pressure (bar) Constr. rmsd 2.96166e+02 -1.00829e+00 1.99399e-04 DD step 27496499 load imb.: force 17.8% Step Time Lambda 27496500 549930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96524e+03 1.20609e+04 3.87318e+01 5.40164e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43986e+04 -1.51060e+04 -1.25472e+05 3.15530e+04 -9.39188e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 -7.16734e+01 2.04245e-04 DD step 27496999 load imb.: force 23.6% Step Time Lambda 27497000 549940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08895e+03 1.24153e+04 4.50579e+01 5.60948e+01 -9.14561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52583e+04 -1.52531e+04 -1.26362e+05 3.09514e+04 -9.54106e+04 Temperature Pressure (bar) Constr. rmsd 2.96065e+02 8.84319e+01 1.93695e-04 Writing checkpoint, step 27497380 at Fri Nov 28 06:47:35 2014 DD step 27497499 load imb.: force 18.7% Step Time Lambda 27497500 549950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01046e+03 1.20338e+04 3.56082e+01 6.07834e+01 -9.11058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46051e+04 -1.50758e+04 -1.25646e+05 3.17665e+04 -9.38797e+04 Temperature Pressure (bar) Constr. rmsd 3.03862e+02 -2.55770e+01 1.87615e-04 DD step 27497999 load imb.: force 19.3% Step Time Lambda 27498000 549960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28230e+03 1.22568e+04 2.96853e+01 5.04793e+01 -9.08498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47074e+04 -1.52575e+04 -1.25195e+05 3.13592e+04 -9.38362e+04 Temperature Pressure (bar) Constr. rmsd 2.99966e+02 -2.65880e+01 1.97034e-04 DD step 27498499 load imb.: force 18.1% Step Time Lambda 27498500 549970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18811e+03 1.23192e+04 2.16042e+01 6.33050e+01 -9.09739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50404e+04 -1.51726e+04 -1.25595e+05 3.14869e+04 -9.41079e+04 Temperature Pressure (bar) Constr. rmsd 3.01187e+02 2.10937e+01 2.10318e-04 DD step 27498999 load imb.: force 19.7% Step Time Lambda 27499000 549980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99746e+03 1.22497e+04 2.25832e+01 6.72001e+01 -9.04862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50071e+04 -1.51562e+04 -1.25313e+05 3.15356e+04 -9.37770e+04 Temperature Pressure (bar) Constr. rmsd 3.01653e+02 1.91556e+01 1.84420e-04 DD step 27499499 load imb.: force 18.8% Step Time Lambda 27499500 549990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03639e+03 1.20237e+04 2.42239e+01 5.25728e+01 -9.11085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42813e+04 -1.52226e+04 -1.25475e+05 3.15013e+04 -9.39741e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 -1.50158e+01 1.97985e-04 DD step 27499999 load imb.: force 23.4% Step Time Lambda 27500000 550000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09977e+03 1.22616e+04 2.20993e+01 5.48145e+01 -9.12387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46887e+04 -1.51636e+04 -1.25653e+05 3.16623e+04 -9.39904e+04 Temperature Pressure (bar) Constr. rmsd 3.02865e+02 -4.55662e+01 2.04492e-04 DD step 27500499 load imb.: force 18.5% Step Time Lambda 27500500 550010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99436e+03 1.22679e+04 2.85046e+01 6.07686e+01 -9.09269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48413e+04 -1.52155e+04 -1.25632e+05 3.11545e+04 -9.44777e+04 Temperature Pressure (bar) Constr. rmsd 2.98008e+02 6.41763e+01 1.87566e-04 DD step 27500999 load imb.: force 20.0% Step Time Lambda 27501000 550020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99085e+03 1.22561e+04 2.34487e+01 8.44467e+01 -9.14437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45354e+04 -1.52372e+04 -1.25861e+05 3.14638e+04 -9.43976e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 -1.28477e+01 1.99364e-04 DD step 27501499 load imb.: force 22.9% Step Time Lambda 27501500 550030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89908e+03 1.19698e+04 2.98311e+01 7.68190e+01 -9.13530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44807e+04 -1.50535e+04 -1.25912e+05 3.15074e+04 -9.44043e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 8.40277e+01 2.03852e-04 DD step 27501999 load imb.: force 20.0% Step Time Lambda 27502000 550040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96484e+03 1.22793e+04 3.10177e+01 8.13489e+01 -9.11219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51648e+04 -1.52292e+04 -1.26159e+05 3.13342e+04 -9.48252e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 5.88646e+01 1.98426e-04 DD step 27502499 load imb.: force 20.8% Step Time Lambda 27502500 550050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09703e+03 1.22594e+04 3.20399e+01 7.11727e+01 -9.11098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45889e+04 -1.53240e+04 -1.25563e+05 3.15058e+04 -9.40572e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 -4.62065e+01 1.90371e-04 DD step 27502999 load imb.: force 18.9% Step Time Lambda 27503000 550060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01744e+03 1.23954e+04 2.48417e+01 6.41496e+01 -9.05626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44595e+04 -1.51564e+04 -1.24677e+05 3.17632e+04 -9.29135e+04 Temperature Pressure (bar) Constr. rmsd 3.03830e+02 -1.03882e+02 2.05615e-04 DD step 27503499 load imb.: force 19.9% Step Time Lambda 27503500 550070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06631e+03 1.23137e+04 2.82028e+01 6.38764e+01 -9.12622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51169e+04 -1.53493e+04 -1.26256e+05 3.10664e+04 -9.51900e+04 Temperature Pressure (bar) Constr. rmsd 2.97165e+02 3.67725e+01 1.90876e-04 DD step 27503999 load imb.: force 21.8% Step Time Lambda 27504000 550080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98007e+03 1.23230e+04 3.06536e+01 7.80724e+01 -9.12997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50085e+04 -1.54412e+04 -1.26338e+05 3.16895e+04 -9.46480e+04 Temperature Pressure (bar) Constr. rmsd 3.03126e+02 3.85262e+01 2.11836e-04 DD step 27504499 load imb.: force 20.3% Step Time Lambda 27504500 550090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04332e+03 1.23776e+04 4.02163e+01 4.58053e+01 -9.12112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53549e+04 -1.53791e+04 -1.26438e+05 3.13964e+04 -9.50419e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 -4.43541e+01 2.00286e-04 DD step 27504999 load imb.: force 17.8% Step Time Lambda 27505000 550100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99059e+03 1.22837e+04 4.35679e+01 7.79512e+01 -9.12685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47283e+04 -1.51565e+04 -1.25757e+05 3.14944e+04 -9.42630e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -4.01804e+01 1.98671e-04 DD step 27505499 load imb.: force 21.1% Step Time Lambda 27505500 550110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06701e+03 1.22133e+04 2.65999e+01 5.70580e+01 -9.11180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43626e+04 -1.53223e+04 -1.25439e+05 3.13314e+04 -9.41075e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -6.06412e+01 1.94948e-04 DD step 27505999 load imb.: force 18.8% Step Time Lambda 27506000 550120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01252e+03 1.22434e+04 1.54877e+01 5.78735e+01 -9.14200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42732e+04 -1.52185e+04 -1.25582e+05 3.11822e+04 -9.44002e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 -5.40830e+00 2.03802e-04 DD step 27506499 load imb.: force 21.0% Step Time Lambda 27506500 550130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10294e+03 1.20429e+04 3.18788e+01 8.31211e+01 -9.15770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45705e+04 -1.51792e+04 -1.26066e+05 3.14862e+04 -9.45796e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 2.75106e+01 1.98425e-04 DD step 27506999 load imb.: force 20.1% Step Time Lambda 27507000 550140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93938e+03 1.18088e+04 2.53508e+01 4.73226e+01 -9.16798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39600e+04 -1.50475e+04 -1.25867e+05 3.12547e+04 -9.46118e+04 Temperature Pressure (bar) Constr. rmsd 2.98967e+02 -1.55853e+01 1.92115e-04 DD step 27507499 load imb.: force 24.3% Step Time Lambda 27507500 550150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07408e+03 1.22942e+04 3.40491e+01 5.31800e+01 -9.09925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47078e+04 -1.52446e+04 -1.25489e+05 3.15573e+04 -9.39321e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 3.58026e+00 2.04160e-04 DD step 27507999 load imb.: force 21.8% Step Time Lambda 27508000 550160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13331e+03 1.23596e+04 2.48868e+01 5.28858e+01 -9.10924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51435e+04 -1.53919e+04 -1.26057e+05 3.16284e+04 -9.44287e+04 Temperature Pressure (bar) Constr. rmsd 3.02541e+02 -4.99618e+00 1.91407e-04 DD step 27508499 load imb.: force 21.3% Step Time Lambda 27508500 550170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07779e+03 1.21309e+04 3.24464e+01 4.53737e+01 -9.16142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47388e+04 -1.52819e+04 -1.26348e+05 3.13347e+04 -9.50137e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 -2.72943e+01 1.88471e-04 DD step 27508999 load imb.: force 21.3% Step Time Lambda 27509000 550180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93435e+03 1.23454e+04 3.48141e+01 6.55586e+01 -9.11422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47484e+04 -1.51517e+04 -1.25662e+05 3.16737e+04 -9.39884e+04 Temperature Pressure (bar) Constr. rmsd 3.02975e+02 1.09791e+02 2.16704e-04 DD step 27509499 load imb.: force 20.2% Step Time Lambda 27509500 550190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16473e+03 1.23967e+04 2.29405e+01 4.07794e+01 -9.12388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47063e+04 -1.53889e+04 -1.25709e+05 3.15306e+04 -9.41783e+04 Temperature Pressure (bar) Constr. rmsd 3.01605e+02 -6.68654e+00 2.03743e-04 DD step 27509999 load imb.: force 19.0% Step Time Lambda 27510000 550200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23967e+03 1.20446e+04 3.37503e+01 4.89030e+01 -9.13161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46515e+04 -1.52963e+04 -1.25897e+05 3.16607e+04 -9.42362e+04 Temperature Pressure (bar) Constr. rmsd 3.02850e+02 -3.25428e+00 1.93057e-04 DD step 27510499 load imb.: force 18.2% Step Time Lambda 27510500 550210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91983e+03 1.18963e+04 4.14049e+01 5.48631e+01 -9.12358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46023e+04 -1.52250e+04 -1.26151e+05 3.15482e+04 -9.46025e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 2.82063e+01 2.00696e-04 DD step 27510999 load imb.: force 19.8% Step Time Lambda 27511000 550220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07467e+03 1.21202e+04 3.14549e+01 4.10857e+01 -9.08444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47061e+04 -1.51805e+04 -1.25464e+05 3.11300e+04 -9.43336e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 3.04882e+01 1.84654e-04 DD step 27511499 load imb.: force 17.2% Step Time Lambda 27511500 550230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11350e+03 1.21546e+04 3.59890e+01 4.55624e+01 -9.09164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51283e+04 -1.52564e+04 -1.25951e+05 3.14279e+04 -9.45235e+04 Temperature Pressure (bar) Constr. rmsd 3.00624e+02 -3.64250e+00 1.99863e-04 DD step 27511999 load imb.: force 19.0% Step Time Lambda 27512000 550240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04966e+03 1.22717e+04 3.17396e+01 5.45206e+01 -9.17103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51500e+04 -1.53019e+04 -1.26755e+05 3.13211e+04 -9.54335e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 4.29318e+01 1.97947e-04 DD step 27512499 load imb.: force 21.8% Step Time Lambda 27512500 550250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20292e+03 1.23284e+04 2.91455e+01 6.90648e+01 -9.08758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48887e+04 -1.54887e+04 -1.25624e+05 3.13868e+04 -9.42369e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 -1.08976e+01 1.96609e-04 DD step 27512999 load imb.: force 18.8% Step Time Lambda 27513000 550260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27350e+03 1.23517e+04 2.85434e+01 6.34277e+01 -9.11772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52082e+04 -1.53516e+04 -1.26020e+05 3.12905e+04 -9.47295e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 -8.19100e+00 1.88119e-04 DD step 27513499 load imb.: force 19.8% Step Time Lambda 27513500 550270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00563e+03 1.27771e+04 2.97307e+01 6.31201e+01 -9.09059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53676e+04 -1.54223e+04 -1.25820e+05 3.14480e+04 -9.43722e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 -9.83501e+01 2.01647e-04 DD step 27513999 load imb.: force 20.5% Step Time Lambda 27514000 550280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19556e+03 1.22797e+04 3.60879e+01 6.84809e+01 -9.13925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49532e+04 -1.52923e+04 -1.26058e+05 3.16310e+04 -9.44272e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 3.31782e+01 1.90885e-04 DD step 27514499 load imb.: force 19.8% Step Time Lambda 27514500 550290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26162e+03 1.23145e+04 2.33284e+01 6.70549e+01 -9.07533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47551e+04 -1.54502e+04 -1.25292e+05 3.13485e+04 -9.39435e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 -2.23449e+00 1.93758e-04 DD step 27514999 load imb.: force 19.4% Step Time Lambda 27515000 550300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25310e+03 1.24173e+04 3.97170e+01 8.59471e+01 -9.13344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51936e+04 -1.53506e+04 -1.26083e+05 3.12943e+04 -9.47883e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 -2.01217e+01 1.90662e-04 DD step 27515499 load imb.: force 19.2% Step Time Lambda 27515500 550310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19393e+03 1.23556e+04 3.54395e+01 8.07313e+01 -9.12069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51624e+04 -1.53803e+04 -1.26084e+05 3.13244e+04 -9.47594e+04 Temperature Pressure (bar) Constr. rmsd 2.99633e+02 -2.56035e+01 1.90538e-04 DD step 27515999 load imb.: force 18.0% Step Time Lambda 27516000 550320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04968e+03 1.25527e+04 2.83734e+01 4.49453e+01 -9.14249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55759e+04 -1.53097e+04 -1.26635e+05 3.14937e+04 -9.51411e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 7.10511e+01 1.94929e-04 DD step 27516499 load imb.: force 18.3% Step Time Lambda 27516500 550330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95122e+03 1.23282e+04 3.41444e+01 4.62350e+01 -9.10845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49412e+04 -1.51858e+04 -1.25852e+05 3.11546e+04 -9.46971e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 -6.03766e+01 2.01436e-04 DD step 27516999 load imb.: force 19.8% Step Time Lambda 27517000 550340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08214e+03 1.22311e+04 2.56080e+01 5.29196e+01 -9.14584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49929e+04 -1.51978e+04 -1.26257e+05 3.13980e+04 -9.48594e+04 Temperature Pressure (bar) Constr. rmsd 3.00337e+02 5.05752e+01 1.92783e-04 DD step 27517499 load imb.: force 18.4% Step Time Lambda 27517500 550350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14157e+03 1.21049e+04 3.32788e+01 5.54999e+01 -9.14082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50582e+04 -1.52855e+04 -1.26417e+05 3.10470e+04 -9.53698e+04 Temperature Pressure (bar) Constr. rmsd 2.96979e+02 1.01965e+02 1.97257e-04 DD step 27517999 load imb.: force 21.3% Step Time Lambda 27518000 550360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01082e+03 1.21366e+04 3.64553e+01 4.24634e+01 -9.14902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47285e+04 -1.50413e+04 -1.26034e+05 3.10365e+04 -9.49973e+04 Temperature Pressure (bar) Constr. rmsd 2.96879e+02 1.57516e+02 1.90276e-04 DD step 27518499 load imb.: force 18.2% Step Time Lambda 27518500 550370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36065e+03 1.22587e+04 2.47666e+01 5.52973e+01 -9.11920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54170e+04 -1.53999e+04 -1.26309e+05 3.15586e+04 -9.47508e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 8.56513e+01 1.94933e-04 DD step 27518999 load imb.: force 22.2% Step Time Lambda 27519000 550380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14361e+03 1.22031e+04 2.37245e+01 5.64504e+01 -9.13748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49515e+04 -1.52219e+04 -1.26121e+05 3.13325e+04 -9.47888e+04 Temperature Pressure (bar) Constr. rmsd 2.99711e+02 3.98307e+01 1.89866e-04 DD step 27519499 load imb.: force 21.4% Step Time Lambda 27519500 550390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14029e+03 1.22280e+04 1.91343e+01 6.56114e+01 -9.06532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49395e+04 -1.53735e+04 -1.25513e+05 3.13304e+04 -9.41828e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 4.56742e+01 1.91989e-04 DD step 27519999 load imb.: force 20.0% Step Time Lambda 27520000 550400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22219e+03 1.20821e+04 3.34138e+01 3.99492e+01 -9.13014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52672e+04 -1.52545e+04 -1.26446e+05 3.11958e+04 -9.52497e+04 Temperature Pressure (bar) Constr. rmsd 2.98403e+02 1.92771e+01 1.95893e-04 DD step 27520499 load imb.: force 18.9% Step Time Lambda 27520500 550410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18017e+03 1.24024e+04 4.79857e+01 6.96416e+01 -9.12335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48828e+04 -1.52800e+04 -1.25696e+05 3.15114e+04 -9.41847e+04 Temperature Pressure (bar) Constr. rmsd 3.01422e+02 -2.56183e+01 1.95338e-04 DD step 27520999 load imb.: force 20.0% Step Time Lambda 27521000 550420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01080e+03 1.21090e+04 3.79602e+01 4.23474e+01 -9.13809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42773e+04 -1.50085e+04 -1.25467e+05 3.16188e+04 -9.38477e+04 Temperature Pressure (bar) Constr. rmsd 3.02449e+02 -6.64682e+01 1.97587e-04 DD step 27521499 load imb.: force 22.0% Step Time Lambda 27521500 550430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18950e+03 1.23558e+04 4.47806e+01 4.34370e+01 -9.11940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49393e+04 -1.53083e+04 -1.25808e+05 3.10673e+04 -9.47408e+04 Temperature Pressure (bar) Constr. rmsd 2.97174e+02 -1.89210e+01 1.97843e-04 DD step 27521999 load imb.: force 19.5% Step Time Lambda 27522000 550440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00219e+03 1.21734e+04 1.90267e+01 7.09705e+01 -9.09506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54742e+04 -1.51371e+04 -1.26296e+05 3.13127e+04 -9.49836e+04 Temperature Pressure (bar) Constr. rmsd 2.99521e+02 6.73771e+01 2.02961e-04 DD step 27522499 load imb.: force 23.7% Step Time Lambda 27522500 550450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87191e+03 1.23134e+04 2.84131e+01 5.46973e+01 -9.10779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53445e+04 -1.51237e+04 -1.26278e+05 3.11717e+04 -9.51060e+04 Temperature Pressure (bar) Constr. rmsd 2.98172e+02 5.69746e+01 1.85371e-04 DD step 27522999 load imb.: force 21.4% Step Time Lambda 27523000 550460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92900e+03 1.22129e+04 3.08680e+01 5.96866e+01 -9.07532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44663e+04 -1.51430e+04 -1.25130e+05 3.14248e+04 -9.37052e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 2.01900e+01 1.82358e-04 DD step 27523499 load imb.: force 20.3% Step Time Lambda 27523500 550470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17448e+03 1.24297e+04 1.85665e+01 4.12444e+01 -9.14033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53763e+04 -1.53510e+04 -1.26467e+05 3.13530e+04 -9.51137e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 7.11203e+01 2.01420e-04 DD step 27523999 load imb.: force 18.7% Step Time Lambda 27524000 550480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11597e+03 1.24035e+04 4.17854e+01 6.15814e+01 -9.08070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49495e+04 -1.52242e+04 -1.25358e+05 3.10700e+04 -9.42880e+04 Temperature Pressure (bar) Constr. rmsd 2.97199e+02 -3.16563e+01 1.88131e-04 DD step 27524499 load imb.: force 21.8% Step Time Lambda 27524500 550490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04907e+03 1.25422e+04 4.78036e+01 6.67297e+01 -9.10258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50861e+04 -1.54854e+04 -1.25892e+05 3.13945e+04 -9.44970e+04 Temperature Pressure (bar) Constr. rmsd 3.00304e+02 -2.35694e+01 2.00393e-04 DD step 27524999 load imb.: force 17.5% Step Time Lambda 27525000 550500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13524e+03 1.20976e+04 3.03997e+01 5.75887e+01 -9.17039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42750e+04 -1.52049e+04 -1.25863e+05 3.09726e+04 -9.48905e+04 Temperature Pressure (bar) Constr. rmsd 2.96268e+02 -7.99477e+01 1.89726e-04 DD step 27525499 load imb.: force 19.1% Step Time Lambda 27525500 550510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13351e+03 1.22382e+04 3.63458e+01 4.51032e+01 -9.11915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50238e+04 -1.52357e+04 -1.25998e+05 3.11569e+04 -9.48409e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 -8.47612e+01 1.95519e-04 DD step 27525999 load imb.: force 18.1% Step Time Lambda 27526000 550520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28528e+03 1.24027e+04 2.04317e+01 6.14539e+01 -9.06899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54963e+04 -1.54164e+04 -1.25833e+05 3.17371e+04 -9.40958e+04 Temperature Pressure (bar) Constr. rmsd 3.03580e+02 8.55765e+01 1.92282e-04 DD step 27526499 load imb.: force 20.4% Step Time Lambda 27526500 550530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07448e+03 1.23414e+04 1.37034e+01 6.51310e+01 -9.12660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53229e+04 -1.53331e+04 -1.26427e+05 3.14356e+04 -9.49918e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 5.44129e+01 1.99450e-04 DD step 27526999 load imb.: force 17.7% Step Time Lambda 27527000 550540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92768e+03 1.24650e+04 1.25038e+01 6.17890e+01 -9.14968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49103e+04 -1.52542e+04 -1.26194e+05 3.13438e+04 -9.48505e+04 Temperature Pressure (bar) Constr. rmsd 2.99818e+02 -1.70988e+01 2.14905e-04 DD step 27527499 load imb.: force 24.1% Step Time Lambda 27527500 550550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15722e+03 1.19896e+04 3.43388e+01 8.32834e+01 -9.16550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45455e+04 -1.51542e+04 -1.26090e+05 3.15593e+04 -9.45310e+04 Temperature Pressure (bar) Constr. rmsd 3.01880e+02 -3.00973e+00 2.04323e-04 DD step 27527999 load imb.: force 23.7% Step Time Lambda 27528000 550560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21467e+03 1.23169e+04 2.50121e+01 3.83698e+01 -9.08096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50839e+04 -1.53088e+04 -1.25607e+05 3.15071e+04 -9.41003e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 -8.33945e+01 1.96010e-04 DD step 27528499 load imb.: force 24.0% Step Time Lambda 27528500 550570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22082e+03 1.20514e+04 2.78613e+01 5.15344e+01 -9.14408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48515e+04 -1.52394e+04 -1.26180e+05 3.16809e+04 -9.44992e+04 Temperature Pressure (bar) Constr. rmsd 3.03043e+02 1.94467e+02 1.94134e-04 DD step 27528999 load imb.: force 24.6% Step Time Lambda 27529000 550580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08892e+03 1.22167e+04 5.23042e+01 7.97251e+01 -9.14159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39858e+04 -1.52163e+04 -1.25180e+05 3.12546e+04 -9.39256e+04 Temperature Pressure (bar) Constr. rmsd 2.98966e+02 1.86926e+01 1.92751e-04 DD step 27529499 load imb.: force 17.6% Step Time Lambda 27529500 550590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02212e+03 1.21998e+04 3.32105e+01 6.14887e+01 -9.13553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41433e+04 -1.52433e+04 -1.25425e+05 3.16825e+04 -9.37428e+04 Temperature Pressure (bar) Constr. rmsd 3.03059e+02 -2.69062e+01 1.99068e-04 DD step 27529999 load imb.: force 27.0% Step Time Lambda 27530000 550600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05483e+03 1.22028e+04 1.95489e+01 6.72886e+01 -9.12349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46810e+04 -1.51752e+04 -1.25747e+05 3.12551e+04 -9.44915e+04 Temperature Pressure (bar) Constr. rmsd 2.98970e+02 8.59544e+00 1.92097e-04 DD step 27530499 load imb.: force 18.8% Step Time Lambda 27530500 550610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14533e+03 1.22526e+04 2.03566e+01 5.52762e+01 -9.13483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49936e+04 -1.53463e+04 -1.26215e+05 3.11655e+04 -9.50492e+04 Temperature Pressure (bar) Constr. rmsd 2.98113e+02 2.75667e+01 1.93866e-04 DD step 27530999 load imb.: force 18.7% Step Time Lambda 27531000 550620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10213e+03 1.22541e+04 2.69304e+01 8.09355e+01 -9.19990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41505e+04 -1.53012e+04 -1.25987e+05 3.12514e+04 -9.47351e+04 Temperature Pressure (bar) Constr. rmsd 2.98935e+02 -3.57625e+00 1.97687e-04 DD step 27531499 load imb.: force 16.1% Step Time Lambda 27531500 550630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31966e+03 1.23370e+04 2.44099e+01 6.02108e+01 -9.18251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51378e+04 -1.53613e+04 -1.26583e+05 3.10239e+04 -9.55590e+04 Temperature Pressure (bar) Constr. rmsd 2.96758e+02 -3.73134e+01 1.87466e-04 DD step 27531999 load imb.: force 22.9% Step Time Lambda 27532000 550640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99587e+03 1.22844e+04 3.04180e+01 6.21207e+01 -9.08571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48634e+04 -1.52212e+04 -1.25569e+05 3.13996e+04 -9.41693e+04 Temperature Pressure (bar) Constr. rmsd 3.00353e+02 1.96222e+01 1.94924e-04 DD step 27532499 load imb.: force 20.4% Step Time Lambda 27532500 550650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95426e+03 1.20071e+04 3.28335e+01 5.53703e+01 -9.13899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44300e+04 -1.51301e+04 -1.25900e+05 3.18440e+04 -9.40564e+04 Temperature Pressure (bar) Constr. rmsd 3.04604e+02 -7.02558e+01 2.04352e-04 DD step 27532999 load imb.: force 21.6% Step Time Lambda 27533000 550660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97347e+03 1.23004e+04 2.27448e+01 8.46811e+01 -9.12624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50532e+04 -1.52247e+04 -1.26159e+05 3.11228e+04 -9.50362e+04 Temperature Pressure (bar) Constr. rmsd 2.97705e+02 3.26338e+01 2.23167e-04 DD step 27533499 load imb.: force 19.0% Step Time Lambda 27533500 550670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13406e+03 1.25066e+04 1.52292e+01 6.83517e+01 -9.17865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54651e+04 -1.54331e+04 -1.26960e+05 3.14114e+04 -9.55491e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 3.47804e+01 1.91897e-04 DD step 27533999 load imb.: force 19.0% Step Time Lambda 27534000 550680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08879e+03 1.24447e+04 4.33006e+01 4.94763e+01 -9.11920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55836e+04 -1.53538e+04 -1.26503e+05 3.11670e+04 -9.53361e+04 Temperature Pressure (bar) Constr. rmsd 2.98128e+02 2.15927e+01 1.86316e-04 DD step 27534499 load imb.: force 22.4% Step Time Lambda 27534500 550690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25240e+03 1.21738e+04 2.45909e+01 5.98164e+01 -9.07349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49505e+04 -1.52150e+04 -1.25390e+05 3.17414e+04 -9.36485e+04 Temperature Pressure (bar) Constr. rmsd 3.03622e+02 1.04714e+01 1.89121e-04 DD step 27534999 load imb.: force 21.7% Step Time Lambda 27535000 550700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18591e+03 1.23945e+04 4.45460e+01 4.61021e+01 -9.10684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52534e+04 -1.53066e+04 -1.25957e+05 3.16625e+04 -9.42948e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 1.75313e+02 2.01170e-04 DD step 27535499 load imb.: force 19.5% Step Time Lambda 27535500 550710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06222e+03 1.22154e+04 3.41310e+01 6.13456e+01 -9.11702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47600e+04 -1.52940e+04 -1.25851e+05 3.11836e+04 -9.46674e+04 Temperature Pressure (bar) Constr. rmsd 2.98287e+02 -2.31982e+01 1.85696e-04 DD step 27535999 load imb.: force 18.8% Step Time Lambda 27536000 550720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04649e+03 1.23344e+04 3.26030e+01 7.04015e+01 -9.09830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50189e+04 -1.53429e+04 -1.25861e+05 3.12870e+04 -9.45739e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 -2.28060e+01 1.83297e-04 DD step 27536499 load imb.: force 20.2% Step Time Lambda 27536500 550730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97015e+03 1.22291e+04 1.98149e+01 5.08020e+01 -9.12676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44294e+04 -1.52642e+04 -1.25691e+05 3.13824e+04 -9.43090e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 -3.15109e+01 1.77873e-04 DD step 27536999 load imb.: force 18.5% Step Time Lambda 27537000 550740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82215e+03 1.21290e+04 2.01194e+01 6.26130e+01 -9.12856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43217e+04 -1.51008e+04 -1.25674e+05 3.11978e+04 -9.44764e+04 Temperature Pressure (bar) Constr. rmsd 2.98422e+02 -6.46875e+01 2.03819e-04 DD step 27537499 load imb.: force 20.0% Step Time Lambda 27537500 550750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20960e+03 1.23311e+04 3.47342e+01 5.97289e+01 -9.09606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50894e+04 -1.52287e+04 -1.25643e+05 3.18244e+04 -9.38191e+04 Temperature Pressure (bar) Constr. rmsd 3.04415e+02 7.73571e+01 2.03251e-04 DD step 27537999 load imb.: force 16.6% Step Time Lambda 27538000 550760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04454e+03 1.19712e+04 2.77904e+01 5.89492e+01 -9.10924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.52244e+04 -1.25168e+05 3.15116e+04 -9.36563e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 6.15162e+01 1.90710e-04 DD step 27538499 load imb.: force 17.8% Step Time Lambda 27538500 550770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21325e+03 1.22605e+04 1.76881e+01 4.68774e+01 -9.14698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47741e+04 -1.51604e+04 -1.25866e+05 3.15870e+04 -9.42790e+04 Temperature Pressure (bar) Constr. rmsd 3.02145e+02 2.93084e+00 1.85614e-04 DD step 27538999 load imb.: force 21.6% Step Time Lambda 27539000 550780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96018e+03 1.22157e+04 4.01602e+01 7.74631e+01 -9.07060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55995e+04 -1.51812e+04 -1.26193e+05 3.09897e+04 -9.52036e+04 Temperature Pressure (bar) Constr. rmsd 2.96431e+02 4.58754e+01 2.16297e-04 DD step 27539499 load imb.: force 19.0% Step Time Lambda 27539500 550790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94883e+03 1.22968e+04 3.56366e+01 6.03178e+01 -9.12313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52202e+04 -1.50971e+04 -1.26207e+05 3.12582e+04 -9.49488e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 2.96265e+01 2.02985e-04 DD step 27539999 load imb.: force 20.9% Step Time Lambda 27540000 550800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03206e+03 1.24730e+04 5.05789e+01 6.06355e+01 -9.13832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48992e+04 -1.53874e+04 -1.26054e+05 3.08658e+04 -9.51878e+04 Temperature Pressure (bar) Constr. rmsd 2.95247e+02 -5.30645e+00 1.97908e-04 DD step 27540499 load imb.: force 17.0% Step Time Lambda 27540500 550810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09521e+03 1.25908e+04 2.13211e+01 7.92603e+01 -9.14716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45648e+04 -1.53743e+04 -1.25624e+05 3.13179e+04 -9.43060e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 -2.10330e+00 2.00165e-04 DD step 27540999 load imb.: force 21.4% Step Time Lambda 27541000 550820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20580e+03 1.23125e+04 3.08303e+01 5.18608e+01 -9.05957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56425e+04 -1.52367e+04 -1.25874e+05 3.14615e+04 -9.44125e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 2.31507e+01 2.00556e-04 DD step 27541499 load imb.: force 19.6% Step Time Lambda 27541500 550830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97958e+03 1.22181e+04 4.53134e+01 5.33217e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43353e+04 -1.53272e+04 -1.25452e+05 3.11582e+04 -9.42942e+04 Temperature Pressure (bar) Constr. rmsd 2.98043e+02 -3.02265e+01 1.96144e-04 DD step 27541999 load imb.: force 19.6% Step Time Lambda 27542000 550840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15564e+03 1.24304e+04 3.60887e+01 5.20572e+01 -9.11064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52736e+04 -1.53801e+04 -1.26086e+05 3.12708e+04 -9.48151e+04 Temperature Pressure (bar) Constr. rmsd 2.99120e+02 5.73457e+01 1.94393e-04 DD step 27542499 load imb.: force 20.8% Step Time Lambda 27542500 550850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04906e+03 1.22161e+04 2.98785e+01 4.80231e+01 -9.07244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51923e+04 -1.53226e+04 -1.25896e+05 3.13369e+04 -9.45593e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 1.00594e+02 1.91025e-04 DD step 27542999 load imb.: force 19.7% Step Time Lambda 27543000 550860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98771e+03 1.22168e+04 2.72049e+01 6.65973e+01 -9.08580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50135e+04 -1.54116e+04 -1.25985e+05 3.16884e+04 -9.42965e+04 Temperature Pressure (bar) Constr. rmsd 3.03115e+02 -2.48332e+01 2.10730e-04 DD step 27543499 load imb.: force 19.9% Step Time Lambda 27543500 550870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98123e+03 1.20691e+04 2.73484e+01 4.98624e+01 -9.09313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43594e+04 -1.51025e+04 -1.25266e+05 3.14664e+04 -9.37992e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 -1.19467e+00 1.94937e-04 DD step 27543999 load imb.: force 18.9% Step Time Lambda 27544000 550880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23251e+03 1.22463e+04 2.99616e+01 7.17610e+01 -9.14104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49318e+04 -1.53023e+04 -1.26064e+05 3.08312e+04 -9.52328e+04 Temperature Pressure (bar) Constr. rmsd 2.94915e+02 2.28218e+01 2.11925e-04 DD step 27544499 load imb.: force 20.4% Step Time Lambda 27544500 550890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95588e+03 1.22318e+04 3.06935e+01 4.45893e+01 -9.11366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52827e+04 -1.52340e+04 -1.26390e+05 3.14732e+04 -9.49171e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 -1.56838e+01 2.09569e-04 DD step 27544999 load imb.: force 18.8% Step Time Lambda 27545000 550900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21805e+03 1.21224e+04 2.93058e+01 6.30000e+01 -9.11887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50912e+04 -1.53212e+04 -1.26168e+05 3.15244e+04 -9.46439e+04 Temperature Pressure (bar) Constr. rmsd 3.01547e+02 2.82413e+01 2.00696e-04 DD step 27545499 load imb.: force 21.7% Step Time Lambda 27545500 550910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24437e+03 1.21683e+04 1.90218e+01 5.05951e+01 -9.17700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47319e+04 -1.53680e+04 -1.26388e+05 3.11266e+04 -9.52610e+04 Temperature Pressure (bar) Constr. rmsd 2.97741e+02 1.39416e+01 1.98569e-04 DD step 27545999 load imb.: force 19.4% Step Time Lambda 27546000 550920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07782e+03 1.21622e+04 2.87676e+01 6.35020e+01 -9.12741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47986e+04 -1.53037e+04 -1.26044e+05 3.14171e+04 -9.46269e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 -1.09500e+02 1.94496e-04 DD step 27546499 load imb.: force 20.8% Step Time Lambda 27546500 550930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07484e+03 1.22688e+04 3.71540e+01 6.89535e+01 -9.14408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45394e+04 -1.53210e+04 -1.25851e+05 3.09657e+04 -9.48858e+04 Temperature Pressure (bar) Constr. rmsd 2.96202e+02 2.65584e+01 1.89965e-04 DD step 27546999 load imb.: force 21.0% Step Time Lambda 27547000 550940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24179e+03 1.23477e+04 2.61770e+01 5.60959e+01 -9.14182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44749e+04 -1.54423e+04 -1.25664e+05 3.12631e+04 -9.44006e+04 Temperature Pressure (bar) Constr. rmsd 2.99047e+02 -6.51760e+01 1.97741e-04 DD step 27547499 load imb.: force 20.1% Step Time Lambda 27547500 550950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09966e+03 1.22413e+04 3.21822e+01 3.51223e+01 -9.16409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50443e+04 -1.52606e+04 -1.26538e+05 3.13548e+04 -9.51827e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 6.35460e+01 1.92167e-04 DD step 27547999 load imb.: force 19.3% Step Time Lambda 27548000 550960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10532e+03 1.24264e+04 3.99236e+01 5.53660e+01 -9.15192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49400e+04 -1.52891e+04 -1.26121e+05 3.13659e+04 -9.47554e+04 Temperature Pressure (bar) Constr. rmsd 3.00030e+02 -6.07645e+01 2.03868e-04 DD step 27548499 load imb.: force 25.0% Step Time Lambda 27548500 550970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13082e+03 1.22513e+04 2.43667e+01 4.40098e+01 -9.11464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49936e+04 -1.54275e+04 -1.26117e+05 3.13199e+04 -9.47971e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 1.60812e+02 2.02609e-04 DD step 27548999 load imb.: force 19.2% Step Time Lambda 27549000 550980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20386e+03 1.21288e+04 2.53396e+01 4.70087e+01 -9.13297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48903e+04 -1.52223e+04 -1.26037e+05 3.16717e+04 -9.43657e+04 Temperature Pressure (bar) Constr. rmsd 3.02955e+02 -3.57167e+01 1.87544e-04 DD step 27549499 load imb.: force 18.4% Step Time Lambda 27549500 550990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08300e+03 1.24705e+04 3.77519e+01 4.55596e+01 -9.11159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46847e+04 -1.53172e+04 -1.25481e+05 3.13973e+04 -9.40836e+04 Temperature Pressure (bar) Constr. rmsd 3.00330e+02 -3.19726e+01 1.95491e-04 DD step 27549999 load imb.: force 19.1% Step Time Lambda 27550000 551000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29682e+03 1.23374e+04 3.48312e+01 4.05158e+01 -9.17153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52402e+04 -1.54478e+04 -1.26694e+05 3.14195e+04 -9.52743e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 7.73681e+01 1.88623e-04 DD step 27550499 load imb.: force 19.1% Step Time Lambda 27550500 551010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39473e+03 1.22704e+04 4.42808e+01 3.82859e+01 -9.18393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47487e+04 -1.53369e+04 -1.26177e+05 3.21601e+04 -9.40172e+04 Temperature Pressure (bar) Constr. rmsd 3.07627e+02 -2.71617e+01 1.98337e-04 DD step 27550999 load imb.: force 21.7% Step Time Lambda 27551000 551020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20428e+03 1.22452e+04 3.46448e+01 6.86352e+01 -9.13250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48822e+04 -1.54235e+04 -1.26078e+05 3.13662e+04 -9.47117e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 7.28699e+00 1.99953e-04 DD step 27551499 load imb.: force 21.5% Step Time Lambda 27551500 551030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07853e+03 1.21169e+04 2.59804e+01 6.74239e+01 -9.16986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44710e+04 -1.51963e+04 -1.26077e+05 3.13642e+04 -9.47129e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 -4.88674e+01 1.97004e-04 DD step 27551999 load imb.: force 21.0% Step Time Lambda 27552000 551040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09821e+03 1.22014e+04 2.93240e+01 5.44242e+01 -9.19182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46056e+04 -1.51896e+04 -1.26330e+05 3.13802e+04 -9.49499e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 4.93514e+01 1.99108e-04 DD step 27552499 load imb.: force 19.1% Step Time Lambda 27552500 551050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14204e+03 1.22973e+04 3.79517e+01 5.32574e+01 -9.17605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45870e+04 -1.53607e+04 -1.26178e+05 3.12017e+04 -9.49760e+04 Temperature Pressure (bar) Constr. rmsd 2.98459e+02 -4.60549e+01 1.93170e-04 DD step 27552999 load imb.: force 19.3% Step Time Lambda 27553000 551060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17691e+03 1.22779e+04 2.77170e+01 8.25986e+01 -9.09940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49962e+04 -1.53549e+04 -1.25780e+05 3.16557e+04 -9.41242e+04 Temperature Pressure (bar) Constr. rmsd 3.02802e+02 -1.68337e+01 1.99257e-04 DD step 27553499 load imb.: force 23.2% Step Time Lambda 27553500 551070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18629e+03 1.22107e+04 4.91721e+01 5.23981e+01 -9.15147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51016e+04 -1.53377e+04 -1.26456e+05 3.13024e+04 -9.51532e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 -5.87469e+01 1.91358e-04 DD step 27553999 load imb.: force 19.8% Step Time Lambda 27554000 551080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31134e+03 1.26187e+04 2.80075e+01 5.42170e+01 -9.08947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.62807e+04 -1.54975e+04 -1.26661e+05 3.12525e+04 -9.54082e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 1.05627e+02 1.97589e-04 DD step 27554499 load imb.: force 21.1% Step Time Lambda 27554500 551090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12468e+03 1.25963e+04 3.86507e+01 4.07653e+01 -9.10716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58231e+04 -1.54269e+04 -1.26521e+05 3.17705e+04 -9.47508e+04 Temperature Pressure (bar) Constr. rmsd 3.03900e+02 1.97527e+01 1.92419e-04 DD step 27554999 load imb.: force 20.6% Step Time Lambda 27555000 551100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95090e+03 1.19793e+04 3.78638e+01 5.18738e+01 -9.06190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46027e+04 -1.51369e+04 -1.25339e+05 3.14954e+04 -9.38432e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 1.77842e+01 1.93003e-04 DD step 27555499 load imb.: force 17.5% Step Time Lambda 27555500 551110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17346e+03 1.21378e+04 4.79494e+01 4.44233e+01 -9.17275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45928e+04 -1.51826e+04 -1.26099e+05 3.17022e+04 -9.43971e+04 Temperature Pressure (bar) Constr. rmsd 3.03247e+02 3.11866e+01 2.02750e-04 DD step 27555999 load imb.: force 19.7% Step Time Lambda 27556000 551120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12654e+03 1.21101e+04 2.14061e+01 5.98614e+01 -9.10327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45487e+04 -1.52317e+04 -1.25495e+05 3.14571e+04 -9.40381e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 -7.06963e+01 2.12310e-04 DD step 27556499 load imb.: force 21.9% Step Time Lambda 27556500 551130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09903e+03 1.19602e+04 1.79312e+01 5.44329e+01 -9.13011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49114e+04 -1.51477e+04 -1.26229e+05 3.15928e+04 -9.46358e+04 Temperature Pressure (bar) Constr. rmsd 3.02200e+02 -1.44633e+01 1.98749e-04 DD step 27556999 load imb.: force 18.3% Step Time Lambda 27557000 551140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98959e+03 1.21153e+04 3.03512e+01 5.47261e+01 -9.11228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43493e+04 -1.51789e+04 -1.25461e+05 3.10654e+04 -9.43956e+04 Temperature Pressure (bar) Constr. rmsd 2.97156e+02 3.10368e+01 1.86063e-04 DD step 27557499 load imb.: force 20.5% Step Time Lambda 27557500 551150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10241e+03 1.21169e+04 2.41045e+01 5.03586e+01 -9.09240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47517e+04 -1.52754e+04 -1.25657e+05 3.11969e+04 -9.44604e+04 Temperature Pressure (bar) Constr. rmsd 2.98414e+02 8.87243e+01 1.95674e-04 DD step 27557999 load imb.: force 21.5% Step Time Lambda 27558000 551160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13513e+03 1.22427e+04 3.47045e+01 7.09436e+01 -9.09131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44670e+04 -1.52063e+04 -1.25103e+05 3.13250e+04 -9.37779e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 2.71101e+01 1.84497e-04 DD step 27558499 load imb.: force 20.4% Step Time Lambda 27558500 551170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97911e+03 1.21995e+04 2.20171e+01 6.04885e+01 -9.14307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46448e+04 -1.51165e+04 -1.25931e+05 3.12237e+04 -9.47073e+04 Temperature Pressure (bar) Constr. rmsd 2.98670e+02 1.72349e+01 1.89720e-04 DD step 27558999 load imb.: force 19.4% Step Time Lambda 27559000 551180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94965e+03 1.24498e+04 3.91337e+01 7.32871e+01 -9.11330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48776e+04 -1.53831e+04 -1.25882e+05 3.09808e+04 -9.49011e+04 Temperature Pressure (bar) Constr. rmsd 2.96346e+02 -2.22680e+01 1.87106e-04 DD step 27559499 load imb.: force 18.3% Step Time Lambda 27559500 551190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92142e+03 1.22263e+04 2.62157e+01 7.42103e+01 -9.09568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51311e+04 -1.52351e+04 -1.26075e+05 3.16250e+04 -9.44499e+04 Temperature Pressure (bar) Constr. rmsd 3.02509e+02 1.00709e+02 1.98721e-04 DD step 27559999 load imb.: force 21.2% Step Time Lambda 27560000 551200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99884e+03 1.22177e+04 3.01425e+01 5.86137e+01 -9.12701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45791e+04 -1.53280e+04 -1.25872e+05 3.17070e+04 -9.41649e+04 Temperature Pressure (bar) Constr. rmsd 3.03292e+02 4.95554e+01 1.91805e-04 DD step 27560499 load imb.: force 23.2% Step Time Lambda 27560500 551210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99023e+03 1.21302e+04 3.69300e+01 5.87649e+01 -9.10491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45033e+04 -1.51901e+04 -1.25526e+05 3.15942e+04 -9.39322e+04 Temperature Pressure (bar) Constr. rmsd 3.02214e+02 -3.63299e+01 1.85189e-04 DD step 27560999 load imb.: force 21.4% Step Time Lambda 27561000 551220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25246e+03 1.23157e+04 3.08401e+01 4.56955e+01 -9.09854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50148e+04 -1.52714e+04 -1.25627e+05 3.14739e+04 -9.41530e+04 Temperature Pressure (bar) Constr. rmsd 3.01063e+02 -1.47807e+02 2.06355e-04 DD step 27561499 load imb.: force 21.2% Step Time Lambda 27561500 551230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13690e+03 1.22316e+04 2.68021e+01 5.71970e+01 -9.14472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50524e+04 -1.51671e+04 -1.26214e+05 3.13492e+04 -9.48650e+04 Temperature Pressure (bar) Constr. rmsd 2.99871e+02 5.32174e+01 1.98281e-04 DD step 27561999 load imb.: force 18.5% Step Time Lambda 27562000 551240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02107e+03 1.20945e+04 2.82832e+01 6.65058e+01 -9.11718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45054e+04 -1.51885e+04 -1.25655e+05 3.19414e+04 -9.37140e+04 Temperature Pressure (bar) Constr. rmsd 3.05535e+02 7.22353e+01 2.11360e-04 DD step 27562499 load imb.: force 20.1% Step Time Lambda 27562500 551250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97414e+03 1.21538e+04 2.51648e+01 6.87088e+01 -9.11872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46762e+04 -1.52038e+04 -1.25845e+05 3.20800e+04 -9.37655e+04 Temperature Pressure (bar) Constr. rmsd 3.06860e+02 1.74105e+01 1.95071e-04 DD step 27562999 load imb.: force 21.4% Step Time Lambda 27563000 551260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11140e+03 1.22746e+04 2.62101e+01 5.61608e+01 -9.07904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50079e+04 -1.54189e+04 -1.25749e+05 3.16000e+04 -9.41488e+04 Temperature Pressure (bar) Constr. rmsd 3.02270e+02 -2.50796e+01 2.11796e-04 DD step 27563499 load imb.: force 20.8% Step Time Lambda 27563500 551270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08686e+03 1.25301e+04 2.13481e+01 4.78496e+01 -9.12273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53809e+04 -1.53904e+04 -1.26312e+05 3.13444e+04 -9.49680e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 -6.05246e+01 1.84520e-04 DD step 27563999 load imb.: force 18.4% Step Time Lambda 27564000 551280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41016e+03 1.21613e+04 5.80896e+01 6.88238e+01 -9.08111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53655e+04 -1.54607e+04 -1.25939e+05 3.15018e+04 -9.44372e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 1.14872e+01 1.97703e-04 DD step 27564499 load imb.: force 18.2% Step Time Lambda 27564500 551290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96206e+03 1.21730e+04 3.61889e+01 6.58554e+01 -9.15467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47454e+04 -1.52906e+04 -1.26346e+05 3.08050e+04 -9.55407e+04 Temperature Pressure (bar) Constr. rmsd 2.94664e+02 2.12534e+01 1.96989e-04 DD step 27564999 load imb.: force 20.4% Step Time Lambda 27565000 551300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97543e+03 1.21362e+04 3.79098e+01 6.88616e+01 -9.15190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47157e+04 -1.52820e+04 -1.26298e+05 3.10289e+04 -9.52694e+04 Temperature Pressure (bar) Constr. rmsd 2.96807e+02 -7.89703e+01 1.93538e-04 DD step 27565499 load imb.: force 19.5% Step Time Lambda 27565500 551310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04748e+03 1.22678e+04 3.21881e+01 6.09349e+01 -9.10054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53893e+04 -1.52567e+04 -1.26243e+05 3.16952e+04 -9.45477e+04 Temperature Pressure (bar) Constr. rmsd 3.03180e+02 3.61062e+00 2.08984e-04 DD step 27565999 load imb.: force 22.5% Step Time Lambda 27566000 551320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05326e+03 1.22187e+04 5.08145e+01 5.99078e+01 -9.11544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44234e+04 -1.52853e+04 -1.25480e+05 3.12374e+04 -9.42430e+04 Temperature Pressure (bar) Constr. rmsd 2.98801e+02 -1.00590e+02 1.94486e-04 DD step 27566499 load imb.: force 20.3% Step Time Lambda 27566500 551330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17516e+03 1.23186e+04 2.63258e+01 7.26514e+01 -9.12501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45437e+04 -1.53124e+04 -1.25513e+05 3.17989e+04 -9.37146e+04 Temperature Pressure (bar) Constr. rmsd 3.04172e+02 5.98376e+01 1.96823e-04 DD step 27566999 load imb.: force 19.5% Step Time Lambda 27567000 551340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05055e+03 1.22056e+04 4.06045e+01 6.97053e+01 -9.08262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48013e+04 -1.52328e+04 -1.25494e+05 3.11362e+04 -9.43576e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 -6.29848e+01 1.93545e-04 DD step 27567499 load imb.: force 22.3% Step Time Lambda 27567500 551350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94526e+03 1.22062e+04 2.82085e+01 7.00409e+01 -9.12686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49489e+04 -1.53323e+04 -1.26300e+05 3.10505e+04 -9.52496e+04 Temperature Pressure (bar) Constr. rmsd 2.97013e+02 3.79249e+01 1.89846e-04 DD step 27567999 load imb.: force 23.7% Step Time Lambda 27568000 551360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03376e+03 1.21630e+04 4.57681e+01 5.92784e+01 -9.09332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48758e+04 -1.52955e+04 -1.25803e+05 3.10582e+04 -9.47444e+04 Temperature Pressure (bar) Constr. rmsd 2.97087e+02 6.20178e-01 1.99820e-04 DD step 27568499 load imb.: force 20.8% Step Time Lambda 27568500 551370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14261e+03 1.20828e+04 2.84156e+01 6.21080e+01 -9.08027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47957e+04 -1.52729e+04 -1.25555e+05 3.08347e+04 -9.47207e+04 Temperature Pressure (bar) Constr. rmsd 2.94949e+02 -7.80392e+01 1.92086e-04 DD step 27568999 load imb.: force 18.5% Step Time Lambda 27569000 551380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96428e+03 1.21500e+04 2.25876e+01 5.60680e+01 -9.11497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47039e+04 -1.51485e+04 -1.25809e+05 3.15548e+04 -9.42543e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 -3.69430e+01 1.98469e-04 DD step 27569499 load imb.: force 23.3% Step Time Lambda 27569500 551390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72063e+03 1.21907e+04 2.27991e+01 6.55962e+01 -9.12392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51904e+04 -1.52891e+04 -1.26719e+05 3.16272e+04 -9.50918e+04 Temperature Pressure (bar) Constr. rmsd 3.02530e+02 2.71438e+01 2.03812e-04 DD step 27569999 load imb.: force 19.0% Step Time Lambda 27570000 551400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90768e+03 1.23988e+04 4.20862e+01 6.41306e+01 -9.10610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49491e+04 -1.53440e+04 -1.25941e+05 3.10439e+04 -9.48975e+04 Temperature Pressure (bar) Constr. rmsd 2.96950e+02 -7.09628e+01 2.04825e-04 DD step 27570499 load imb.: force 23.7% Step Time Lambda 27570500 551410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08259e+03 1.21346e+04 2.03714e+01 6.21442e+01 -9.07666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44868e+04 -1.52773e+04 -1.25231e+05 3.12949e+04 -9.39361e+04 Temperature Pressure (bar) Constr. rmsd 2.99351e+02 -3.65465e+01 1.90106e-04 DD step 27570999 load imb.: force 19.5% Step Time Lambda 27571000 551420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20154e+03 1.25732e+04 2.00018e+01 6.18351e+01 -9.15827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52901e+04 -1.54214e+04 -1.26438e+05 3.10562e+04 -9.53815e+04 Temperature Pressure (bar) Constr. rmsd 2.97067e+02 -5.45051e+01 1.87248e-04 DD step 27571499 load imb.: force 17.5% Step Time Lambda 27571500 551430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00435e+03 1.23911e+04 4.07775e+01 4.60715e+01 -9.13027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47877e+04 -1.53641e+04 -1.25972e+05 3.12782e+04 -9.46940e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 -6.45935e+01 1.93671e-04 DD step 27571999 load imb.: force 20.2% Step Time Lambda 27572000 551440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09815e+03 1.21688e+04 3.16848e+01 5.30951e+01 -9.11792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47415e+04 -1.51138e+04 -1.25683e+05 3.12762e+04 -9.44066e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 -5.94169e+01 1.94024e-04 DD step 27572499 load imb.: force 20.9% Step Time Lambda 27572500 551450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13707e+03 1.24595e+04 1.75174e+01 6.88528e+01 -9.06695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52249e+04 -1.53676e+04 -1.25579e+05 3.15353e+04 -9.40438e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 -9.73540e+00 1.96376e-04 DD step 27572999 load imb.: force 17.3% Step Time Lambda 27573000 551460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30854e+03 1.22607e+04 2.83950e+01 6.18002e+01 -9.11702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46964e+04 -1.52393e+04 -1.25446e+05 3.13311e+04 -9.41154e+04 Temperature Pressure (bar) Constr. rmsd 2.99697e+02 -3.66901e+01 1.91624e-04 DD step 27573499 load imb.: force 17.1% Step Time Lambda 27573500 551470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14403e+03 1.21434e+04 3.27338e+01 5.70367e+01 -9.07978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52984e+04 -1.52385e+04 -1.25957e+05 3.13308e+04 -9.46266e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 -1.23686e+01 1.92322e-04 DD step 27573999 load imb.: force 17.9% Step Time Lambda 27574000 551480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13094e+03 1.20857e+04 3.22363e+01 7.63204e+01 -9.12994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48278e+04 -1.52774e+04 -1.26079e+05 3.14429e+04 -9.46365e+04 Temperature Pressure (bar) Constr. rmsd 3.00766e+02 9.79382e+00 1.91547e-04 DD step 27574499 load imb.: force 20.8% Step Time Lambda 27574500 551490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20025e+03 1.23849e+04 4.92193e+01 5.93811e+01 -9.16860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47861e+04 -1.54043e+04 -1.26183e+05 3.14227e+04 -9.47599e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 -3.96629e+01 1.98103e-04 DD step 27574999 load imb.: force 23.1% Step Time Lambda 27575000 551500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99185e+03 1.21882e+04 4.80135e+01 8.40459e+01 -9.13310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49274e+04 -1.52197e+04 -1.26166e+05 3.13330e+04 -9.48328e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 1.31123e+01 2.10615e-04 DD step 27575499 load imb.: force 23.6% Step Time Lambda 27575500 551510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04012e+03 1.21375e+04 3.05546e+01 5.15270e+01 -9.13131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43872e+04 -1.53346e+04 -1.25775e+05 3.08751e+04 -9.49001e+04 Temperature Pressure (bar) Constr. rmsd 2.95336e+02 -7.11154e+01 1.94007e-04 DD step 27575999 load imb.: force 23.5% Step Time Lambda 27576000 551520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07259e+03 1.23284e+04 1.75908e+01 6.47126e+01 -9.15620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.51465e+04 -1.26038e+05 3.13875e+04 -9.46508e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -1.63367e+01 1.90669e-04 DD step 27576499 load imb.: force 17.9% Step Time Lambda 27576500 551530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13841e+03 1.22139e+04 2.27570e+01 5.80364e+01 -9.09889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55231e+04 -1.53523e+04 -1.26431e+05 3.12747e+04 -9.51565e+04 Temperature Pressure (bar) Constr. rmsd 2.99158e+02 4.15456e+01 1.92656e-04 DD step 27576999 load imb.: force 19.0% Step Time Lambda 27577000 551540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22089e+03 1.23723e+04 2.62047e+01 4.39840e+01 -9.13376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54983e+04 -1.53889e+04 -1.26561e+05 3.13232e+04 -9.52382e+04 Temperature Pressure (bar) Constr. rmsd 2.99621e+02 -7.91853e+01 1.94800e-04 DD step 27577499 load imb.: force 19.4% Step Time Lambda 27577500 551550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20771e+03 1.23210e+04 3.86395e+01 7.32299e+01 -9.10483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51250e+04 -1.53393e+04 -1.25872e+05 3.12338e+04 -9.46383e+04 Temperature Pressure (bar) Constr. rmsd 2.98766e+02 2.45335e+01 1.99426e-04 DD step 27577999 load imb.: force 19.7% Step Time Lambda 27578000 551560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11977e+03 1.22531e+04 4.16230e+01 4.84594e+01 -9.12411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49299e+04 -1.53540e+04 -1.26062e+05 3.17387e+04 -9.43234e+04 Temperature Pressure (bar) Constr. rmsd 3.03596e+02 -4.48374e+00 2.09347e-04 DD step 27578499 load imb.: force 18.9% Step Time Lambda 27578500 551570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09659e+03 1.21881e+04 2.95152e+01 5.19623e+01 -9.12291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52703e+04 -1.53915e+04 -1.26525e+05 3.15675e+04 -9.49573e+04 Temperature Pressure (bar) Constr. rmsd 3.01958e+02 -6.03917e+01 2.07213e-04 DD step 27578999 load imb.: force 19.8% Step Time Lambda 27579000 551580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14304e+03 1.20312e+04 3.34835e+01 4.45169e+01 -9.13811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42046e+04 -1.52666e+04 -1.25600e+05 3.11584e+04 -9.44416e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 -4.57443e+01 2.06610e-04 DD step 27579499 load imb.: force 23.7% Step Time Lambda 27579500 551590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97310e+03 1.20585e+04 1.96067e+01 6.09432e+01 -9.12144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42039e+04 -1.50639e+04 -1.25370e+05 3.09819e+04 -9.43881e+04 Temperature Pressure (bar) Constr. rmsd 2.96357e+02 4.08872e+01 1.88223e-04 DD step 27579999 load imb.: force 20.6% Step Time Lambda 27580000 551600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98871e+03 1.20473e+04 3.34905e+01 7.26026e+01 -9.12205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50226e+04 -1.51104e+04 -1.26211e+05 3.08995e+04 -9.53119e+04 Temperature Pressure (bar) Constr. rmsd 2.95569e+02 2.39881e+01 2.04364e-04 DD step 27580499 load imb.: force 20.9% Step Time Lambda 27580500 551610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10020e+03 1.22455e+04 2.88614e+01 5.20185e+01 -9.15202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50566e+04 -1.53049e+04 -1.26455e+05 3.11284e+04 -9.53266e+04 Temperature Pressure (bar) Constr. rmsd 2.97759e+02 -1.53481e+01 1.98020e-04 DD step 27580999 load imb.: force 20.6% Step Time Lambda 27581000 551620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08322e+03 1.22331e+04 3.16754e+01 5.79176e+01 -9.13565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45136e+04 -1.52342e+04 -1.25698e+05 3.09313e+04 -9.47671e+04 Temperature Pressure (bar) Constr. rmsd 2.95873e+02 -8.50519e+01 1.86066e-04 DD step 27581499 load imb.: force 19.1% Step Time Lambda 27581500 551630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29571e+03 1.20547e+04 4.13627e+01 5.10292e+01 -9.15016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44241e+04 -1.52287e+04 -1.25712e+05 3.15109e+04 -9.42006e+04 Temperature Pressure (bar) Constr. rmsd 3.01418e+02 -8.17713e+01 1.96727e-04 DD step 27581999 load imb.: force 20.9% Step Time Lambda 27582000 551640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99973e+03 1.21367e+04 5.29642e+01 7.29384e+01 -9.10017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51034e+04 -1.52708e+04 -1.26114e+05 3.13597e+04 -9.47539e+04 Temperature Pressure (bar) Constr. rmsd 2.99971e+02 -6.91376e+01 2.03150e-04 DD step 27582499 load imb.: force 20.8% Step Time Lambda 27582500 551650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02687e+03 1.23010e+04 5.23577e+01 5.22475e+01 -9.08281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48199e+04 -1.53907e+04 -1.25606e+05 3.14923e+04 -9.41139e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 1.29842e+01 2.00575e-04 DD step 27582999 load imb.: force 18.1% Step Time Lambda 27583000 551660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09327e+03 1.25357e+04 3.75375e+01 6.50417e+01 -9.13064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53054e+04 -1.54182e+04 -1.26298e+05 3.08904e+04 -9.54080e+04 Temperature Pressure (bar) Constr. rmsd 2.95482e+02 2.42565e+01 1.90678e-04 DD step 27583499 load imb.: force 19.4% Step Time Lambda 27583500 551670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96615e+03 1.22661e+04 2.23267e+01 6.74804e+01 -9.04180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58791e+04 -1.52747e+04 -1.26250e+05 3.14969e+04 -9.47529e+04 Temperature Pressure (bar) Constr. rmsd 3.01283e+02 4.05888e+01 1.98398e-04 DD step 27583999 load imb.: force 19.3% Step Time Lambda 27584000 551680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01713e+03 1.21771e+04 2.36392e+01 5.64031e+01 -9.09032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47807e+04 -1.51727e+04 -1.25582e+05 3.07257e+04 -9.48567e+04 Temperature Pressure (bar) Constr. rmsd 2.93906e+02 3.43625e+01 1.93178e-04 DD step 27584499 load imb.: force 20.8% Step Time Lambda 27584500 551690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13660e+03 1.22189e+04 3.50874e+01 9.60496e+01 -9.14417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51539e+04 -1.53510e+04 -1.26460e+05 3.10837e+04 -9.53763e+04 Temperature Pressure (bar) Constr. rmsd 2.97330e+02 -1.93930e+01 1.91302e-04 DD step 27584999 load imb.: force 22.1% Step Time Lambda 27585000 551700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09934e+03 1.22767e+04 4.53506e+01 6.85457e+01 -9.07577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51635e+04 -1.53133e+04 -1.25744e+05 3.07093e+04 -9.50351e+04 Temperature Pressure (bar) Constr. rmsd 2.93750e+02 8.64322e+01 1.89096e-04 DD step 27585499 load imb.: force 23.7% Step Time Lambda 27585500 551710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15125e+03 1.21827e+04 4.68502e+01 5.50820e+01 -9.17886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48864e+04 -1.52693e+04 -1.26509e+05 3.14596e+04 -9.50490e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 2.97651e+00 2.00272e-04 DD step 27585999 load imb.: force 24.0% Step Time Lambda 27586000 551720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13353e+03 1.24577e+04 5.00959e+01 5.80402e+01 -9.11610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56821e+04 -1.53570e+04 -1.26501e+05 3.11355e+04 -9.53652e+04 Temperature Pressure (bar) Constr. rmsd 2.97826e+02 6.39174e+01 1.88093e-04 DD step 27586499 load imb.: force 21.4% Step Time Lambda 27586500 551730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00783e+03 1.22414e+04 2.81014e+01 6.12446e+01 -9.15075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44004e+04 -1.51740e+04 -1.25743e+05 3.17129e+04 -9.40304e+04 Temperature Pressure (bar) Constr. rmsd 3.03349e+02 -4.68248e+01 2.14156e-04 DD step 27586999 load imb.: force 23.7% Step Time Lambda 27587000 551740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93860e+03 1.23290e+04 3.77853e+01 6.33042e+01 -9.11632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49718e+04 -1.52725e+04 -1.26039e+05 3.15480e+04 -9.44909e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 -4.72950e+00 1.90233e-04 DD step 27587499 load imb.: force 21.6% Step Time Lambda 27587500 551750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09146e+03 1.22463e+04 3.31982e+01 7.53109e+01 -9.11713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49929e+04 -1.52958e+04 -1.26014e+05 3.11477e+04 -9.48660e+04 Temperature Pressure (bar) Constr. rmsd 2.97943e+02 -5.94479e+01 1.86948e-04 DD step 27587999 load imb.: force 21.1% Step Time Lambda 27588000 551760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00099e+03 1.22452e+04 2.85253e+01 6.33813e+01 -9.08556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50167e+04 -1.53055e+04 -1.25840e+05 3.12300e+04 -9.46096e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 1.68592e+00 1.78980e-04 DD step 27588499 load imb.: force 20.8% Step Time Lambda 27588500 551770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07643e+03 1.21295e+04 3.35352e+01 5.90782e+01 -9.15000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48427e+04 -1.52710e+04 -1.26315e+05 3.19676e+04 -9.43476e+04 Temperature Pressure (bar) Constr. rmsd 3.05785e+02 4.82960e+01 1.93622e-04 DD step 27588999 load imb.: force 20.2% Step Time Lambda 27589000 551780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16258e+03 1.21526e+04 3.68390e+01 4.71055e+01 -9.16655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50787e+04 -1.52106e+04 -1.26556e+05 3.16143e+04 -9.49413e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 -2.58727e+01 1.93574e-04 DD step 27589499 load imb.: force 18.7% Step Time Lambda 27589500 551790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04667e+03 1.23747e+04 4.04172e+01 6.13018e+01 -9.14247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50057e+04 -1.53185e+04 -1.26226e+05 3.13690e+04 -9.48567e+04 Temperature Pressure (bar) Constr. rmsd 3.00060e+02 6.98538e+01 1.97889e-04 DD step 27589999 load imb.: force 20.8% Step Time Lambda 27590000 551800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04419e+03 1.22487e+04 2.38494e+01 5.31057e+01 -9.11736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50794e+04 -1.53240e+04 -1.26207e+05 3.14478e+04 -9.47593e+04 Temperature Pressure (bar) Constr. rmsd 3.00814e+02 -4.48363e+01 2.02119e-04 DD step 27590499 load imb.: force 20.8% Step Time Lambda 27590500 551810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97977e+03 1.21144e+04 2.37362e+01 5.34383e+01 -9.13120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49648e+04 -1.52396e+04 -1.26345e+05 3.08062e+04 -9.55389e+04 Temperature Pressure (bar) Constr. rmsd 2.94676e+02 4.23398e+00 1.82562e-04 DD step 27590999 load imb.: force 18.1% Step Time Lambda 27591000 551820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95570e+03 1.21639e+04 2.34479e+01 7.81161e+01 -9.11756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48860e+04 -1.52910e+04 -1.26131e+05 3.16842e+04 -9.44472e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 -1.09441e+02 1.97479e-04 DD step 27591499 load imb.: force 20.5% Step Time Lambda 27591500 551830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14354e+03 1.20920e+04 2.72937e+01 5.76079e+01 -9.11931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48037e+04 -1.53049e+04 -1.25981e+05 3.14815e+04 -9.44998e+04 Temperature Pressure (bar) Constr. rmsd 3.01136e+02 -4.06799e+01 1.95256e-04 DD step 27591999 load imb.: force 24.3% Step Time Lambda 27592000 551840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79357e+03 1.22209e+04 3.62099e+01 6.63646e+01 -9.14662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39029e+04 -1.51875e+04 -1.25439e+05 3.09598e+04 -9.44797e+04 Temperature Pressure (bar) Constr. rmsd 2.96145e+02 -5.12484e+01 1.89158e-04 DD step 27592499 load imb.: force 19.9% Step Time Lambda 27592500 551850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11215e+03 1.22430e+04 3.52322e+01 5.52944e+01 -9.12820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49268e+04 -1.54010e+04 -1.26164e+05 3.10325e+04 -9.51317e+04 Temperature Pressure (bar) Constr. rmsd 2.96841e+02 5.50315e+00 1.88480e-04 DD step 27592999 load imb.: force 22.0% Step Time Lambda 27593000 551860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99599e+03 1.20009e+04 3.51292e+01 5.02458e+01 -9.16355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42180e+04 -1.52340e+04 -1.26005e+05 3.13113e+04 -9.46940e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 -4.19574e+01 1.86559e-04 DD step 27593499 load imb.: force 20.6% Step Time Lambda 27593500 551870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99973e+03 1.20109e+04 3.36248e+01 5.60931e+01 -9.15427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46080e+04 -1.53018e+04 -1.26352e+05 3.16010e+04 -9.47511e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 1.70558e+01 1.93911e-04 DD step 27593999 load imb.: force 19.6% Step Time Lambda 27594000 551880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04100e+03 1.19874e+04 4.86692e+01 6.22638e+01 -9.12927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42288e+04 -1.49917e+04 -1.25374e+05 3.15544e+04 -9.38194e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 -6.76429e+01 1.87146e-04 DD step 27594499 load imb.: force 20.4% Step Time Lambda 27594500 551890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05346e+03 1.21467e+04 3.97872e+01 7.50538e+01 -9.11837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47499e+04 -1.52242e+04 -1.25843e+05 3.16074e+04 -9.42354e+04 Temperature Pressure (bar) Constr. rmsd 3.02340e+02 8.17670e+01 1.88487e-04 DD step 27594999 load imb.: force 20.7% Step Time Lambda 27595000 551900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92332e+03 1.22626e+04 2.62809e+01 5.76690e+01 -9.09421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49935e+04 -1.53317e+04 -1.25997e+05 3.11057e+04 -9.48918e+04 Temperature Pressure (bar) Constr. rmsd 2.97541e+02 8.99950e+01 1.88545e-04 DD step 27595499 load imb.: force 23.4% Step Time Lambda 27595500 551910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16379e+03 1.24070e+04 3.39959e+01 6.75695e+01 -9.08473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47076e+04 -1.52530e+04 -1.25135e+05 3.11941e+04 -9.39414e+04 Temperature Pressure (bar) Constr. rmsd 2.98387e+02 6.13122e+01 2.07139e-04 DD step 27595999 load imb.: force 19.1% Step Time Lambda 27596000 551920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27463e+03 1.21568e+04 3.25585e+01 6.32249e+01 -9.11436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45424e+04 -1.52472e+04 -1.25406e+05 3.11251e+04 -9.42808e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 -1.23505e+02 1.94715e-04 DD step 27596499 load imb.: force 16.6% Step Time Lambda 27596500 551930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03364e+03 1.21933e+04 1.70901e+01 4.41775e+01 -9.08624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42801e+04 -1.51156e+04 -1.24970e+05 3.14122e+04 -9.35577e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 -9.12795e+01 2.00398e-04 DD step 27596999 load imb.: force 20.0% Step Time Lambda 27597000 551940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14749e+03 1.21337e+04 2.49622e+01 3.77580e+01 -9.17554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48414e+04 -1.52277e+04 -1.26480e+05 3.17764e+04 -9.47041e+04 Temperature Pressure (bar) Constr. rmsd 3.03957e+02 -6.54152e+01 2.01433e-04 DD step 27597499 load imb.: force 22.6% Step Time Lambda 27597500 551950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96595e+03 1.20851e+04 2.40404e+01 8.19144e+01 -9.13644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46493e+04 -1.52569e+04 -1.26114e+05 3.10288e+04 -9.50848e+04 Temperature Pressure (bar) Constr. rmsd 2.96806e+02 9.49879e+01 2.03366e-04 DD step 27597999 load imb.: force 22.2% Step Time Lambda 27598000 551960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07626e+03 1.22991e+04 4.63818e+01 6.12080e+01 -9.08467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47080e+04 -1.53110e+04 -1.25383e+05 3.11146e+04 -9.42681e+04 Temperature Pressure (bar) Constr. rmsd 2.97627e+02 -6.19205e+00 1.98128e-04 DD step 27598499 load imb.: force 22.2% Step Time Lambda 27598500 551970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07147e+03 1.23581e+04 5.25096e+01 5.60373e+01 -9.13402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51534e+04 -1.53765e+04 -1.26332e+05 3.17424e+04 -9.45896e+04 Temperature Pressure (bar) Constr. rmsd 3.03632e+02 2.69228e+01 1.91525e-04 DD step 27598999 load imb.: force 20.4% Step Time Lambda 27599000 551980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22143e+03 1.22512e+04 5.67705e+01 4.02319e+01 -9.18826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44416e+04 -1.53473e+04 -1.26102e+05 3.14796e+04 -9.46224e+04 Temperature Pressure (bar) Constr. rmsd 3.01117e+02 6.29943e+01 1.93669e-04 DD step 27599499 load imb.: force 18.9% Step Time Lambda 27599500 551990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07528e+03 1.23043e+04 3.10344e+01 6.07353e+01 -9.08716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44699e+04 -1.53021e+04 -1.25172e+05 3.15740e+04 -9.35982e+04 Temperature Pressure (bar) Constr. rmsd 3.02020e+02 3.63479e+00 2.15476e-04 DD step 27599999 load imb.: force 23.0% Step Time Lambda 27600000 552000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48626e+03 1.23738e+04 2.80087e+01 6.81165e+01 -9.13614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44571e+04 -1.54469e+04 -1.25309e+05 3.08567e+04 -9.44525e+04 Temperature Pressure (bar) Constr. rmsd 2.95159e+02 1.22740e+02 1.82124e-04 DD step 27600499 load imb.: force 21.0% Step Time Lambda 27600500 552010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04337e+03 1.22360e+04 3.29512e+01 4.71087e+01 -9.07715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49085e+04 -1.52939e+04 -1.25615e+05 3.11440e+04 -9.44705e+04 Temperature Pressure (bar) Constr. rmsd 2.97907e+02 -3.73666e-02 1.99318e-04 DD step 27600999 load imb.: force 19.7% Step Time Lambda 27601000 552020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03866e+03 1.21595e+04 3.78240e+01 5.48747e+01 -9.10249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45999e+04 -1.52381e+04 -1.25572e+05 3.11561e+04 -9.44159e+04 Temperature Pressure (bar) Constr. rmsd 2.98023e+02 6.72710e+01 2.01906e-04 DD step 27601499 load imb.: force 22.7% Step Time Lambda 27601500 552030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95910e+03 1.22563e+04 3.00978e+01 9.55875e+01 -9.09674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46811e+04 -1.52369e+04 -1.25544e+05 3.10240e+04 -9.45203e+04 Temperature Pressure (bar) Constr. rmsd 2.96760e+02 5.42752e+00 1.83242e-04 DD step 27601999 load imb.: force 20.4% Step Time Lambda 27602000 552040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04653e+03 1.24089e+04 2.77099e+01 7.39703e+01 -9.10515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46079e+04 -1.52783e+04 -1.25381e+05 3.11574e+04 -9.42232e+04 Temperature Pressure (bar) Constr. rmsd 2.98035e+02 5.99061e+00 1.92077e-04 DD step 27602499 load imb.: force 25.3% Step Time Lambda 27602500 552050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17065e+03 1.25304e+04 2.83539e+01 8.77646e+01 -9.14778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47064e+04 -1.53896e+04 -1.25757e+05 3.18791e+04 -9.38776e+04 Temperature Pressure (bar) Constr. rmsd 3.04939e+02 1.27732e+01 1.98277e-04 DD step 27602999 load imb.: force 18.6% Step Time Lambda 27603000 552060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92423e+03 1.24159e+04 3.09351e+01 7.76059e+01 -9.06571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50868e+04 -1.51972e+04 -1.25492e+05 3.10756e+04 -9.44169e+04 Temperature Pressure (bar) Constr. rmsd 2.97253e+02 -3.88399e+01 1.83073e-04 DD step 27603499 load imb.: force 22.6% Step Time Lambda 27603500 552070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04831e+03 1.22238e+04 2.57902e+01 7.59920e+01 -9.06895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47165e+04 -1.52080e+04 -1.25240e+05 3.15756e+04 -9.36645e+04 Temperature Pressure (bar) Constr. rmsd 3.02036e+02 -2.31010e+01 2.00402e-04 DD step 27603999 load imb.: force 22.2% Step Time Lambda 27604000 552080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20463e+03 1.20956e+04 4.59719e+01 7.19113e+01 -9.07278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49133e+04 -1.51902e+04 -1.25413e+05 3.13191e+04 -9.40942e+04 Temperature Pressure (bar) Constr. rmsd 2.99582e+02 1.02620e+02 2.00880e-04 DD step 27604499 load imb.: force 21.1% Step Time Lambda 27604500 552090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96927e+03 1.21229e+04 2.81026e+01 8.64790e+01 -9.11351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47036e+04 -1.51385e+04 -1.25770e+05 3.09429e+04 -9.48275e+04 Temperature Pressure (bar) Constr. rmsd 2.95984e+02 -4.72390e+01 1.91521e-04 DD step 27604999 load imb.: force 20.7% Step Time Lambda 27605000 552100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15316e+03 1.23112e+04 3.78492e+01 6.50494e+01 -9.13809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53047e+04 -1.53468e+04 -1.26465e+05 3.16419e+04 -9.48233e+04 Temperature Pressure (bar) Constr. rmsd 3.02670e+02 -4.49568e+01 2.02115e-04 DD step 27605499 load imb.: force 21.7% Step Time Lambda 27605500 552110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14224e+03 1.22435e+04 2.55547e+01 7.82240e+01 -9.16017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47825e+04 -1.52444e+04 -1.26139e+05 3.13906e+04 -9.47485e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 4.57605e-01 1.92338e-04 DD step 27605999 load imb.: force 20.9% Step Time Lambda 27606000 552120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83398e+03 1.24772e+04 3.84148e+01 7.02617e+01 -9.11606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48981e+04 -1.53545e+04 -1.25993e+05 3.14956e+04 -9.44979e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 -2.79362e+00 1.94169e-04 DD step 27606499 load imb.: force 22.8% Step Time Lambda 27606500 552130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17699e+03 1.23863e+04 3.91832e+01 9.17563e+01 -9.07814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49744e+04 -1.54071e+04 -1.25469e+05 3.12938e+04 -9.41749e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 1.82519e+01 1.89824e-04 DD step 27606999 load imb.: force 19.9% Step Time Lambda 27607000 552140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98234e+03 1.22698e+04 2.67818e+01 6.92350e+01 -9.13953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46123e+04 -1.51866e+04 -1.25846e+05 3.17346e+04 -9.41114e+04 Temperature Pressure (bar) Constr. rmsd 3.03557e+02 -7.02847e+00 1.92688e-04 DD step 27607499 load imb.: force 21.9% Step Time Lambda 27607500 552150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06418e+03 1.24532e+04 3.59566e+01 4.64878e+01 -9.10588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49176e+04 -1.51355e+04 -1.25512e+05 3.16723e+04 -9.38399e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 -5.85402e+01 2.04114e-04 DD step 27607999 load imb.: force 22.7% Step Time Lambda 27608000 552160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07869e+03 1.23401e+04 3.57219e+01 4.92468e+01 -9.05915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49587e+04 -1.52370e+04 -1.25283e+05 3.12607e+04 -9.40226e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 -8.03217e+01 1.98233e-04 DD step 27608499 load imb.: force 18.8% Step Time Lambda 27608500 552170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11762e+03 1.23653e+04 3.73455e+01 4.91583e+01 -9.08459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52821e+04 -1.52926e+04 -1.25851e+05 3.14832e+04 -9.43681e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 9.62102e+01 2.01602e-04 DD step 27608999 load imb.: force 22.2% Step Time Lambda 27609000 552180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10903e+03 1.23668e+04 3.04830e+01 8.18942e+01 -9.12951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51703e+04 -1.51578e+04 -1.26035e+05 3.14757e+04 -9.45593e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 1.98606e+01 2.10110e-04 DD step 27609499 load imb.: force 18.8% Step Time Lambda 27609500 552190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11114e+03 1.21556e+04 3.14638e+01 5.94306e+01 -9.08596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.52367e+04 -1.25642e+05 3.13576e+04 -9.42847e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 -5.49831e+01 1.90328e-04 DD step 27609999 load imb.: force 19.0% Step Time Lambda 27610000 552200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16433e+03 1.23029e+04 2.40800e+01 5.87471e+01 -9.16177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44473e+04 -1.53471e+04 -1.25862e+05 3.13858e+04 -9.44763e+04 Temperature Pressure (bar) Constr. rmsd 3.00220e+02 9.02352e+01 2.01280e-04 DD step 27610499 load imb.: force 22.1% Step Time Lambda 27610500 552210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26380e+03 1.23468e+04 2.04397e+01 6.92449e+01 -9.13595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47573e+04 -1.53021e+04 -1.25719e+05 3.10660e+04 -9.46525e+04 Temperature Pressure (bar) Constr. rmsd 2.97162e+02 -1.45963e+01 1.99066e-04 DD step 27610999 load imb.: force 21.8% Step Time Lambda 27611000 552220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96314e+03 1.21752e+04 6.09390e+01 8.80072e+01 -9.04720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44929e+04 -1.52910e+04 -1.24969e+05 3.14123e+04 -9.35563e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 3.73452e+01 1.91741e-04 DD step 27611499 load imb.: force 20.1% Step Time Lambda 27611500 552230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21784e+03 1.21261e+04 3.65527e+01 7.75835e+01 -9.19478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44895e+04 -1.52774e+04 -1.26257e+05 3.14563e+04 -9.48004e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 7.51711e+01 1.97170e-04 DD step 27611999 load imb.: force 23.6% Step Time Lambda 27612000 552240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02891e+03 1.24274e+04 3.24704e+01 5.63992e+01 -9.13601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53726e+04 -1.53980e+04 -1.26585e+05 3.10852e+04 -9.55002e+04 Temperature Pressure (bar) Constr. rmsd 2.97345e+02 -1.77814e+00 1.96180e-04 DD step 27612499 load imb.: force 23.1% Step Time Lambda 27612500 552250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21736e+03 1.22095e+04 3.64655e+01 4.70384e+01 -9.16397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52715e+04 -1.53615e+04 -1.26762e+05 3.16303e+04 -9.51320e+04 Temperature Pressure (bar) Constr. rmsd 3.02560e+02 -7.81609e-01 2.09564e-04 DD step 27612999 load imb.: force 18.2% Step Time Lambda 27613000 552260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05112e+03 1.20980e+04 3.72084e+01 9.21587e+01 -9.11998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47498e+04 -1.49990e+04 -1.25670e+05 3.15998e+04 -9.40703e+04 Temperature Pressure (bar) Constr. rmsd 3.02268e+02 -1.92922e+01 2.02070e-04 DD step 27613499 load imb.: force 19.9% Step Time Lambda 27613500 552270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97437e+03 1.21593e+04 3.68777e+01 8.04855e+01 -9.16705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48126e+04 -1.51916e+04 -1.26424e+05 3.12732e+04 -9.51503e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 1.99856e+01 1.98298e-04 DD step 27613999 load imb.: force 19.0% Step Time Lambda 27614000 552280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95693e+03 1.24238e+04 2.56057e+01 5.63834e+01 -9.10238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51453e+04 -1.53130e+04 -1.26019e+05 3.12055e+04 -9.48140e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 -2.83197e+01 2.01587e-04 DD step 27614499 load imb.: force 21.8% Step Time Lambda 27614500 552290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98706e+03 1.20196e+04 4.12354e+01 6.42059e+01 -9.15958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50950e+04 -1.51112e+04 -1.26690e+05 3.07796e+04 -9.59104e+04 Temperature Pressure (bar) Constr. rmsd 2.94422e+02 -2.51040e+01 1.89518e-04 DD step 27614999 load imb.: force 20.6% Step Time Lambda 27615000 552300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15549e+03 1.22456e+04 3.45042e+01 6.39314e+01 -9.14475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49027e+04 -1.53197e+04 -1.26170e+05 3.18404e+04 -9.43300e+04 Temperature Pressure (bar) Constr. rmsd 3.04568e+02 -1.52661e+01 2.11402e-04 DD step 27615499 load imb.: force 22.0% Step Time Lambda 27615500 552310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17588e+03 1.23103e+04 2.74427e+01 5.85626e+01 -9.10553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50821e+04 -1.52419e+04 -1.25807e+05 3.11955e+04 -9.46116e+04 Temperature Pressure (bar) Constr. rmsd 2.98400e+02 6.39234e+01 2.05123e-04 DD step 27615999 load imb.: force 20.0% Step Time Lambda 27616000 552320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02225e+03 1.23473e+04 4.43489e+01 5.75792e+01 -9.15012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55634e+04 -1.52706e+04 -1.26864e+05 3.15886e+04 -9.52751e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 -3.97889e+01 1.98874e-04 DD step 27616499 load imb.: force 17.4% Step Time Lambda 27616500 552330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21924e+03 1.21547e+04 3.29416e+01 7.34245e+01 -9.08535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43769e+04 -1.52374e+04 -1.24988e+05 3.15568e+04 -9.34307e+04 Temperature Pressure (bar) Constr. rmsd 3.01856e+02 8.24938e+01 2.00311e-04 DD step 27616999 load imb.: force 22.5% Step Time Lambda 27617000 552340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04909e+03 1.23129e+04 3.18489e+01 6.83782e+01 -9.09978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45790e+04 -1.52988e+04 -1.25413e+05 3.11302e+04 -9.42832e+04 Temperature Pressure (bar) Constr. rmsd 2.97776e+02 -4.53227e+01 2.02787e-04 DD step 27617499 load imb.: force 18.9% Step Time Lambda 27617500 552350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04317e+03 1.22559e+04 2.68860e+01 7.54966e+01 -9.15480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48403e+04 -1.53038e+04 -1.26291e+05 3.14942e+04 -9.47965e+04 Temperature Pressure (bar) Constr. rmsd 3.01257e+02 9.44781e+01 1.83941e-04 DD step 27617999 load imb.: force 20.4% Step Time Lambda 27618000 552360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06742e+03 1.24956e+04 4.06501e+01 6.86926e+01 -9.09134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51196e+04 -1.54504e+04 -1.25811e+05 3.13362e+04 -9.44748e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 5.37346e+01 1.91927e-04 DD step 27618499 load imb.: force 20.2% Step Time Lambda 27618500 552370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00848e+03 1.23089e+04 2.70785e+01 4.94713e+01 -9.13050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45648e+04 -1.53043e+04 -1.25780e+05 3.12029e+04 -9.45773e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 2.85404e+01 1.90186e-04 DD step 27618999 load imb.: force 18.5% Step Time Lambda 27619000 552380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89940e+03 1.22373e+04 4.37451e+01 4.68079e+01 -9.07136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52616e+04 -1.52928e+04 -1.26041e+05 3.14140e+04 -9.46268e+04 Temperature Pressure (bar) Constr. rmsd 3.00490e+02 6.16943e+01 2.00203e-04 DD step 27619499 load imb.: force 23.0% Step Time Lambda 27619500 552390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00226e+03 1.22431e+04 4.13721e+01 4.27475e+01 -9.05853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48078e+04 -1.54099e+04 -1.25473e+05 3.14118e+04 -9.40617e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 1.11417e+00 1.84583e-04 DD step 27619999 load imb.: force 20.4% Step Time Lambda 27620000 552400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18771e+03 1.22513e+04 3.52597e+01 7.74860e+01 -9.14908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48899e+04 -1.53485e+04 -1.26177e+05 3.10824e+04 -9.50951e+04 Temperature Pressure (bar) Constr. rmsd 2.97318e+02 5.82478e+00 1.92052e-04 DD step 27620499 load imb.: force 25.1% Step Time Lambda 27620500 552410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16169e+03 1.21510e+04 5.23326e+01 6.39018e+01 -9.10423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51352e+04 -1.53046e+04 -1.26053e+05 3.17391e+04 -9.43140e+04 Temperature Pressure (bar) Constr. rmsd 3.03600e+02 -2.49345e+01 2.04443e-04 DD step 27620999 load imb.: force 20.5% Step Time Lambda 27621000 552420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09933e+03 1.23806e+04 2.46330e+01 5.41749e+01 -9.09335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50840e+04 -1.51833e+04 -1.25642e+05 3.14081e+04 -9.42340e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 -1.60877e+01 1.90706e-04 DD step 27621499 load imb.: force 20.1% Step Time Lambda 27621500 552430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95719e+03 1.22649e+04 3.46271e+01 8.47502e+01 -9.08008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48510e+04 -1.50676e+04 -1.25378e+05 3.21798e+04 -9.31980e+04 Temperature Pressure (bar) Constr. rmsd 3.07816e+02 1.81545e+00 1.99346e-04 DD step 27621999 load imb.: force 18.7% Step Time Lambda 27622000 552440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20520e+03 1.22286e+04 4.86267e+01 6.40376e+01 -9.14879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44104e+04 -1.51190e+04 -1.25471e+05 3.12904e+04 -9.41803e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 -2.30753e+01 2.00280e-04 DD step 27622499 load imb.: force 18.8% Step Time Lambda 27622500 552450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01934e+03 1.21580e+04 5.11155e+01 6.09926e+01 -9.15696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44849e+04 -1.50802e+04 -1.25845e+05 3.17171e+04 -9.41282e+04 Temperature Pressure (bar) Constr. rmsd 3.03390e+02 -1.59038e+01 2.00064e-04 DD step 27622999 load imb.: force 21.0% Step Time Lambda 27623000 552460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98042e+03 1.22171e+04 3.25505e+01 7.35730e+01 -9.13203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42274e+04 -1.50697e+04 -1.25314e+05 3.12851e+04 -9.40287e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 1.23507e+01 2.02871e-04 DD step 27623499 load imb.: force 19.8% Step Time Lambda 27623500 552470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88957e+03 1.20929e+04 3.98639e+01 6.09325e+01 -9.17388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43134e+04 -1.50559e+04 -1.26025e+05 3.09749e+04 -9.50499e+04 Temperature Pressure (bar) Constr. rmsd 2.96290e+02 -6.63974e+01 1.89017e-04 DD step 27623999 load imb.: force 21.5% Step Time Lambda 27624000 552480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00965e+03 1.23043e+04 2.55482e+01 5.77792e+01 -9.16038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45857e+04 -1.53172e+04 -1.26109e+05 3.22573e+04 -9.38521e+04 Temperature Pressure (bar) Constr. rmsd 3.08557e+02 3.12967e-01 1.98702e-04 DD step 27624499 load imb.: force 19.4% Step Time Lambda 27624500 552490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88998e+03 1.22268e+04 4.59387e+01 5.73290e+01 -9.15474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50697e+04 -1.50635e+04 -1.26460e+05 3.11444e+04 -9.53160e+04 Temperature Pressure (bar) Constr. rmsd 2.97912e+02 -3.58877e+01 1.91179e-04 DD step 27624999 load imb.: force 20.3% Step Time Lambda 27625000 552500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90630e+03 1.22046e+04 4.88478e+01 5.53068e+01 -9.08366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44984e+04 -1.51190e+04 -1.25239e+05 3.17804e+04 -9.34586e+04 Temperature Pressure (bar) Constr. rmsd 3.03995e+02 -5.85866e+01 1.95362e-04 DD step 27625499 load imb.: force 21.8% Step Time Lambda 27625500 552510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91732e+03 1.20266e+04 2.78214e+01 4.93857e+01 -9.11649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37272e+04 -1.49927e+04 -1.24864e+05 3.20838e+04 -9.27798e+04 Temperature Pressure (bar) Constr. rmsd 3.06898e+02 7.97514e+01 2.00447e-04 DD step 27625999 load imb.: force 19.2% Step Time Lambda 27626000 552520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06499e+03 1.22481e+04 3.09462e+01 5.91169e+01 -9.07883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52608e+04 -1.52420e+04 -1.25888e+05 3.12083e+04 -9.46796e+04 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 1.70130e+01 1.85003e-04 DD step 27626499 load imb.: force 23.2% Step Time Lambda 27626500 552530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93620e+03 1.21900e+04 3.45543e+01 6.49314e+01 -9.10881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42727e+04 -1.50297e+04 -1.25165e+05 3.16198e+04 -9.35451e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 -5.49717e+01 2.00354e-04 DD step 27626999 load imb.: force 21.9% Step Time Lambda 27627000 552540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03573e+03 1.22354e+04 2.41094e+01 6.54675e+01 -9.13408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47375e+04 -1.53732e+04 -1.26091e+05 3.09949e+04 -9.50959e+04 Temperature Pressure (bar) Constr. rmsd 2.96481e+02 3.15216e+01 1.94211e-04 DD step 27627499 load imb.: force 23.4% Step Time Lambda 27627500 552550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08378e+03 1.21928e+04 4.15916e+01 5.41444e+01 -9.09496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52272e+04 -1.52856e+04 -1.26090e+05 3.16416e+04 -9.44485e+04 Temperature Pressure (bar) Constr. rmsd 3.02667e+02 5.01470e+01 2.04372e-04 DD step 27627999 load imb.: force 20.3% Step Time Lambda 27628000 552560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06520e+03 1.24053e+04 3.44050e+01 7.07781e+01 -9.06698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50728e+04 -1.53592e+04 -1.25526e+05 3.14366e+04 -9.40894e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 2.62245e+01 1.97316e-04 DD step 27628499 load imb.: force 19.9% Step Time Lambda 27628500 552570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13362e+03 1.22195e+04 1.67498e+01 7.24602e+01 -9.09868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49034e+04 -1.53502e+04 -1.25798e+05 3.14430e+04 -9.43551e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 4.91162e+01 1.99358e-04 DD step 27628999 load imb.: force 18.0% Step Time Lambda 27629000 552580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20604e+03 1.21496e+04 3.41344e+01 5.48027e+01 -9.10696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50890e+04 -1.53132e+04 -1.26027e+05 3.16989e+04 -9.43283e+04 Temperature Pressure (bar) Constr. rmsd 3.03216e+02 -5.79120e+01 1.94913e-04 DD step 27629499 load imb.: force 19.8% Step Time Lambda 27629500 552590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32259e+03 1.21898e+04 3.52802e+01 5.22187e+01 -9.16820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45098e+04 -1.51982e+04 -1.25790e+05 3.08330e+04 -9.49572e+04 Temperature Pressure (bar) Constr. rmsd 2.94933e+02 2.28099e+01 1.96454e-04 DD step 27629999 load imb.: force 24.4% Step Time Lambda 27630000 552600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26112e+03 1.22791e+04 4.32031e+01 8.19373e+01 -9.15006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49797e+04 -1.53984e+04 -1.26213e+05 3.18072e+04 -9.44061e+04 Temperature Pressure (bar) Constr. rmsd 3.04251e+02 1.01322e+02 1.99031e-04 DD step 27630499 load imb.: force 20.2% Step Time Lambda 27630500 552610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87354e+03 1.23712e+04 3.37324e+01 6.13385e+01 -9.10620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56410e+04 -1.53439e+04 -1.26707e+05 3.16689e+04 -9.50382e+04 Temperature Pressure (bar) Constr. rmsd 3.02929e+02 1.90183e+01 1.99147e-04 DD step 27630999 load imb.: force 22.7% Step Time Lambda 27631000 552620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09588e+03 1.21797e+04 3.41868e+01 6.05407e+01 -9.15783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47918e+04 -1.52242e+04 -1.26224e+05 3.13414e+04 -9.48826e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 -8.29642e+01 2.03803e-04 DD step 27631499 load imb.: force 22.6% Step Time Lambda 27631500 552630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02683e+03 1.21049e+04 3.82432e+01 5.21492e+01 -9.11859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45947e+04 -1.51549e+04 -1.25713e+05 3.12727e+04 -9.44408e+04 Temperature Pressure (bar) Constr. rmsd 2.99138e+02 -6.35545e+01 1.99545e-04 DD step 27631999 load imb.: force 20.1% Step Time Lambda 27632000 552640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04960e+03 1.21190e+04 3.77194e+01 9.09118e+01 -9.15123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49568e+04 -1.52604e+04 -1.26432e+05 3.10347e+04 -9.53975e+04 Temperature Pressure (bar) Constr. rmsd 2.96862e+02 6.24882e+01 1.91200e-04 DD step 27632499 load imb.: force 17.4% Step Time Lambda 27632500 552650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05228e+03 1.22205e+04 2.13552e+01 6.26171e+01 -9.09569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44078e+04 -1.52884e+04 -1.25296e+05 3.15632e+04 -9.37332e+04 Temperature Pressure (bar) Constr. rmsd 3.01918e+02 -1.09890e+01 1.95239e-04 DD step 27632999 load imb.: force 23.3% Step Time Lambda 27633000 552660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95649e+03 1.21344e+04 4.25778e+01 4.84798e+01 -9.16948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44967e+04 -1.52418e+04 -1.26251e+05 3.14342e+04 -9.48172e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 2.14217e+01 1.92531e-04 DD step 27633499 load imb.: force 20.0% Step Time Lambda 27633500 552670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18166e+03 1.23077e+04 3.04789e+01 8.92725e+01 -9.18499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46692e+04 -1.54515e+04 -1.26361e+05 3.11257e+04 -9.52357e+04 Temperature Pressure (bar) Constr. rmsd 2.97732e+02 -3.00574e+01 2.00035e-04 DD step 27633999 load imb.: force 18.6% Step Time Lambda 27634000 552680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01165e+03 1.23438e+04 3.99174e+01 6.03508e+01 -9.14854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53415e+04 -1.52353e+04 -1.26606e+05 3.15819e+04 -9.50246e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 -1.12579e+02 1.82828e-04 DD step 27634499 load imb.: force 20.4% Step Time Lambda 27634500 552690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13869e+03 1.21931e+04 3.38796e+01 5.59296e+01 -9.13911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47256e+04 -1.52675e+04 -1.25963e+05 3.16689e+04 -9.42937e+04 Temperature Pressure (bar) Constr. rmsd 3.02928e+02 5.06577e+01 2.02416e-04 DD step 27634999 load imb.: force 19.1% Step Time Lambda 27635000 552700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85514e+03 1.20924e+04 2.20056e+01 6.16202e+01 -9.09057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43677e+04 -1.50164e+04 -1.25259e+05 3.11640e+04 -9.40947e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 -4.84106e+01 1.85948e-04 DD step 27635499 load imb.: force 19.9% Step Time Lambda 27635500 552710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90671e+03 1.25523e+04 2.07781e+01 4.98624e+01 -9.14724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50977e+04 -1.53203e+04 -1.26361e+05 3.11392e+04 -9.52215e+04 Temperature Pressure (bar) Constr. rmsd 2.97861e+02 -1.08180e+01 2.08427e-04 DD step 27635999 load imb.: force 21.5% Step Time Lambda 27636000 552720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01366e+03 1.22232e+04 3.31649e+01 5.93384e+01 -9.16544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48413e+04 -1.52484e+04 -1.26415e+05 3.10367e+04 -9.53781e+04 Temperature Pressure (bar) Constr. rmsd 2.96881e+02 -4.64365e+01 1.88096e-04 DD step 27636499 load imb.: force 19.3% Step Time Lambda 27636500 552730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04543e+03 1.23355e+04 2.05369e+01 6.91488e+01 -9.15746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51651e+04 -1.53704e+04 -1.26640e+05 3.12434e+04 -9.53961e+04 Temperature Pressure (bar) Constr. rmsd 2.98859e+02 8.22474e+00 2.02332e-04 DD step 27636999 load imb.: force 20.8% Step Time Lambda 27637000 552740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09304e+03 1.25305e+04 1.67884e+01 3.79989e+01 -9.11599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50607e+04 -1.53074e+04 -1.25850e+05 3.18172e+04 -9.40325e+04 Temperature Pressure (bar) Constr. rmsd 3.04347e+02 -2.71895e+01 1.97392e-04 DD step 27637499 load imb.: force 21.0% Step Time Lambda 27637500 552750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00310e+03 1.21635e+04 4.63469e+01 6.78584e+01 -9.14407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47764e+04 -1.51182e+04 -1.26054e+05 3.12102e+04 -9.48442e+04 Temperature Pressure (bar) Constr. rmsd 2.98541e+02 4.00191e+00 2.00395e-04 DD step 27637999 load imb.: force 23.4% Step Time Lambda 27638000 552760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87127e+03 1.21573e+04 2.26626e+01 5.79356e+01 -9.06606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50047e+04 -1.51760e+04 -1.25732e+05 3.09575e+04 -9.47747e+04 Temperature Pressure (bar) Constr. rmsd 2.96123e+02 3.92596e+01 1.95306e-04 DD step 27638499 load imb.: force 19.6% Step Time Lambda 27638500 552770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06108e+03 1.23630e+04 1.90768e+01 6.47363e+01 -9.17519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47562e+04 -1.53095e+04 -1.26310e+05 3.16884e+04 -9.46212e+04 Temperature Pressure (bar) Constr. rmsd 3.03115e+02 3.27069e+01 2.09373e-04 DD step 27638999 load imb.: force 19.9% Step Time Lambda 27639000 552780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07201e+03 1.20217e+04 3.01150e+01 4.90779e+01 -9.13930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43354e+04 -1.51885e+04 -1.25744e+05 3.16230e+04 -9.41211e+04 Temperature Pressure (bar) Constr. rmsd 3.02490e+02 -3.68862e+01 1.98330e-04 DD step 27639499 load imb.: force 20.4% Step Time Lambda 27639500 552790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14732e+03 1.21866e+04 4.82306e+01 7.73986e+01 -9.16655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46585e+04 -1.51432e+04 -1.26008e+05 3.16104e+04 -9.43972e+04 Temperature Pressure (bar) Constr. rmsd 3.02369e+02 2.29128e+01 1.96270e-04 DD step 27639999 load imb.: force 21.4% Step Time Lambda 27640000 552800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94316e+03 1.24327e+04 2.44739e+01 5.17135e+01 -9.08510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47432e+04 -1.52032e+04 -1.25345e+05 3.16285e+04 -9.37169e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 -2.08077e+01 2.00846e-04 DD step 27640499 load imb.: force 21.1% Step Time Lambda 27640500 552810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84886e+03 1.22034e+04 2.28339e+01 5.25205e+01 -9.13556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49128e+04 -1.51564e+04 -1.26297e+05 3.19002e+04 -9.43970e+04 Temperature Pressure (bar) Constr. rmsd 3.05141e+02 3.95904e+01 1.96698e-04 DD step 27640999 load imb.: force 21.0% Step Time Lambda 27641000 552820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01149e+03 1.23144e+04 2.76021e+01 6.55501e+01 -9.13072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52527e+04 -1.52743e+04 -1.26415e+05 3.12540e+04 -9.51612e+04 Temperature Pressure (bar) Constr. rmsd 2.98960e+02 3.45778e+01 1.93642e-04 DD step 27641499 load imb.: force 20.6% Step Time Lambda 27641500 552830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13934e+03 1.23160e+04 3.06364e+01 6.42415e+01 -9.04922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54217e+04 -1.53393e+04 -1.25703e+05 3.13148e+04 -9.43882e+04 Temperature Pressure (bar) Constr. rmsd 2.99541e+02 3.77816e+01 1.91035e-04 DD step 27641999 load imb.: force 18.9% Step Time Lambda 27642000 552840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92941e+03 1.24533e+04 3.79146e+01 6.13876e+01 -9.10128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47693e+04 -1.52319e+04 -1.25532e+05 3.14216e+04 -9.41103e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 5.72628e+01 1.92959e-04 DD step 27642499 load imb.: force 22.2% Step Time Lambda 27642500 552850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30234e+03 1.22049e+04 4.03247e+01 7.34153e+01 -9.14349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41704e+04 -1.52257e+04 -1.25210e+05 3.15599e+04 -9.36501e+04 Temperature Pressure (bar) Constr. rmsd 3.01886e+02 2.71950e+01 2.01037e-04 DD step 27642999 load imb.: force 24.1% Step Time Lambda 27643000 552860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16157e+03 1.22805e+04 4.97367e+01 6.97162e+01 -9.06968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43767e+04 -1.52118e+04 -1.24724e+05 3.11934e+04 -9.35304e+04 Temperature Pressure (bar) Constr. rmsd 2.98380e+02 -8.34197e+01 1.98161e-04 DD step 27643499 load imb.: force 20.9% Step Time Lambda 27643500 552870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10168e+03 1.21284e+04 3.68374e+01 5.23580e+01 -9.09417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44980e+04 -1.52118e+04 -1.25332e+05 3.10889e+04 -9.42433e+04 Temperature Pressure (bar) Constr. rmsd 2.97380e+02 -1.28334e+02 1.89910e-04 DD step 27643999 load imb.: force 19.7% Step Time Lambda 27644000 552880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30225e+03 1.20581e+04 3.23252e+01 6.86186e+01 -9.17039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43365e+04 -1.51508e+04 -1.25730e+05 3.13059e+04 -9.44241e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 -4.24335e+01 1.89477e-04 DD step 27644499 load imb.: force 21.0% Step Time Lambda 27644500 552890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18631e+03 1.21360e+04 3.31243e+01 8.40900e+01 -9.11784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49964e+04 -1.52530e+04 -1.25988e+05 3.11487e+04 -9.48397e+04 Temperature Pressure (bar) Constr. rmsd 2.97952e+02 1.00271e+00 1.88341e-04 DD step 27644999 load imb.: force 19.9% Step Time Lambda 27645000 552900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24769e+03 1.24511e+04 2.73513e+01 5.79761e+01 -9.12225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53057e+04 -1.54937e+04 -1.26238e+05 3.11923e+04 -9.50455e+04 Temperature Pressure (bar) Constr. rmsd 2.98370e+02 3.32407e+01 1.96973e-04 DD step 27645499 load imb.: force 20.3% Step Time Lambda 27645500 552910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18750e+03 1.21285e+04 2.01764e+01 6.28982e+01 -9.06118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54154e+04 -1.53424e+04 -1.25971e+05 3.13238e+04 -9.46467e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 8.24270e+01 2.04413e-04 DD step 27645999 load imb.: force 21.2% Step Time Lambda 27646000 552920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15887e+03 1.22914e+04 3.87651e+01 4.70757e+01 -9.14486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49533e+04 -1.52421e+04 -1.26108e+05 3.15861e+04 -9.45218e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 -7.00664e+00 2.06783e-04 DD step 27646499 load imb.: force 19.1% Step Time Lambda 27646500 552930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09253e+03 1.23929e+04 3.72914e+01 7.67832e+01 -9.10116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52163e+04 -1.53801e+04 -1.26008e+05 3.10580e+04 -9.49505e+04 Temperature Pressure (bar) Constr. rmsd 2.97085e+02 -4.70250e+01 1.94849e-04 DD step 27646999 load imb.: force 20.6% Step Time Lambda 27647000 552940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88192e+03 1.22527e+04 2.98931e+01 6.75974e+01 -9.11002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46931e+04 -1.51583e+04 -1.25720e+05 3.15495e+04 -9.41701e+04 Temperature Pressure (bar) Constr. rmsd 3.01786e+02 1.06711e+01 1.92944e-04 DD step 27647499 load imb.: force 17.9% Step Time Lambda 27647500 552950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18257e+03 1.24702e+04 4.69753e+01 6.31136e+01 -9.10577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52817e+04 -1.54530e+04 -1.26030e+05 3.10427e+04 -9.49870e+04 Temperature Pressure (bar) Constr. rmsd 2.96938e+02 -8.47113e+01 1.91271e-04 DD step 27647999 load imb.: force 22.7% Step Time Lambda 27648000 552960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18909e+03 1.22205e+04 3.95887e+01 5.65300e+01 -9.12935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49182e+04 -1.53587e+04 -1.26065e+05 3.15149e+04 -9.45499e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 -5.25726e+01 2.00363e-04 DD step 27648499 load imb.: force 17.1% Step Time Lambda 27648500 552970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09794e+03 1.23345e+04 3.07120e+01 4.90131e+01 -9.09001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52737e+04 -1.53837e+04 -1.26045e+05 3.13424e+04 -9.47030e+04 Temperature Pressure (bar) Constr. rmsd 2.99805e+02 -3.78720e+01 2.04087e-04 DD step 27648999 load imb.: force 17.2% Step Time Lambda 27649000 552980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20419e+03 1.22612e+04 2.13463e+01 9.18887e+01 -9.12990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46730e+04 -1.53425e+04 -1.25736e+05 3.10623e+04 -9.46736e+04 Temperature Pressure (bar) Constr. rmsd 2.97126e+02 -2.24516e+01 2.01890e-04 DD step 27649499 load imb.: force 19.6% Step Time Lambda 27649500 552990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92603e+03 1.20512e+04 4.39686e+01 7.30040e+01 -9.10600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49071e+04 -1.52841e+04 -1.26157e+05 3.09123e+04 -9.52446e+04 Temperature Pressure (bar) Constr. rmsd 2.95691e+02 7.17344e+01 1.82828e-04 DD step 27649999 load imb.: force 21.8% Step Time Lambda 27650000 553000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08468e+03 1.23433e+04 3.17608e+01 7.12027e+01 -9.11431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51792e+04 -1.53320e+04 -1.26123e+05 3.19123e+04 -9.42112e+04 Temperature Pressure (bar) Constr. rmsd 3.05257e+02 8.53516e+01 2.05426e-04 DD step 27650499 load imb.: force 20.8% Step Time Lambda 27650500 553010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08303e+03 1.21531e+04 5.10477e+01 8.34484e+01 -9.10127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45133e+04 -1.51656e+04 -1.25321e+05 3.15248e+04 -9.37962e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 8.30374e+00 2.11386e-04 DD step 27650999 load imb.: force 22.6% Step Time Lambda 27651000 553020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08135e+03 1.22110e+04 4.82043e+01 7.89988e+01 -9.12778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50230e+04 -1.53484e+04 -1.26230e+05 3.19089e+04 -9.43208e+04 Temperature Pressure (bar) Constr. rmsd 3.05224e+02 5.65485e+01 1.97700e-04 DD step 27651499 load imb.: force 18.3% Step Time Lambda 27651500 553030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03664e+03 1.23912e+04 2.92477e+01 5.77898e+01 -9.09767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49044e+04 -1.52959e+04 -1.25662e+05 3.13518e+04 -9.43102e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 -4.17738e+01 1.90608e-04 DD step 27651999 load imb.: force 21.3% Step Time Lambda 27652000 553040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96744e+03 1.22726e+04 3.24956e+01 5.85249e+01 -9.15511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44417e+04 -1.51882e+04 -1.25850e+05 3.13308e+04 -9.45191e+04 Temperature Pressure (bar) Constr. rmsd 2.99694e+02 -5.52544e+01 1.97030e-04 DD step 27652499 load imb.: force 19.5% Step Time Lambda 27652500 553050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10107e+03 1.21506e+04 2.78972e+01 3.60414e+01 -9.17145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46029e+04 -1.53164e+04 -1.26318e+05 3.15534e+04 -9.47649e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 -7.65107e+01 1.97963e-04 DD step 27652999 load imb.: force 19.3% Step Time Lambda 27653000 553060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02924e+03 1.20047e+04 3.46637e+01 7.12369e+01 -9.11635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44814e+04 -1.50982e+04 -1.25603e+05 3.19726e+04 -9.36306e+04 Temperature Pressure (bar) Constr. rmsd 3.05834e+02 -2.02345e+01 2.02327e-04 DD step 27653499 load imb.: force 23.2% Step Time Lambda 27653500 553070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28277e+03 1.20988e+04 3.33955e+01 5.58202e+01 -9.11275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49140e+04 -1.53089e+04 -1.25880e+05 3.12075e+04 -9.46722e+04 Temperature Pressure (bar) Constr. rmsd 2.98515e+02 3.80861e+01 1.91282e-04 DD step 27653999 load imb.: force 23.9% Step Time Lambda 27654000 553080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89425e+03 1.24956e+04 3.24010e+01 5.39542e+01 -9.11877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53790e+04 -1.52246e+04 -1.26315e+05 3.08090e+04 -9.55062e+04 Temperature Pressure (bar) Constr. rmsd 2.94703e+02 7.60908e+01 1.81828e-04 DD step 27654499 load imb.: force 22.2% Step Time Lambda 27654500 553090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14464e+03 1.20634e+04 2.75224e+01 7.13061e+01 -9.15961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46678e+04 -1.52362e+04 -1.26193e+05 3.14046e+04 -9.47887e+04 Temperature Pressure (bar) Constr. rmsd 3.00400e+02 1.80963e+00 2.04810e-04 DD step 27654999 load imb.: force 19.5% Step Time Lambda 27655000 553100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97652e+03 1.21245e+04 3.96843e+01 6.04654e+01 -9.15320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49346e+04 -1.51685e+04 -1.26434e+05 3.13365e+04 -9.50975e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 6.41555e+01 1.94635e-04 DD step 27655499 load imb.: force 22.7% Step Time Lambda 27655500 553110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08737e+03 1.23438e+04 3.46545e+01 6.00518e+01 -9.14108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49487e+04 -1.51666e+04 -1.26000e+05 3.18146e+04 -9.41855e+04 Temperature Pressure (bar) Constr. rmsd 3.04322e+02 1.54233e+01 2.09849e-04 DD step 27655999 load imb.: force 22.3% Step Time Lambda 27656000 553120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98592e+03 1.20151e+04 1.90994e+01 5.85287e+01 -9.15776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41807e+04 -1.50790e+04 -1.25759e+05 3.13541e+04 -9.44045e+04 Temperature Pressure (bar) Constr. rmsd 2.99918e+02 9.92497e+01 1.93509e-04 DD step 27656499 load imb.: force 17.6% Step Time Lambda 27656500 553130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01021e+03 1.24788e+04 2.17880e+01 5.62965e+01 -9.07590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52244e+04 -1.54401e+04 -1.25856e+05 3.11782e+04 -9.46782e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 2.46840e+01 1.88521e-04 DD step 27656999 load imb.: force 21.5% Step Time Lambda 27657000 553140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13928e+03 1.24701e+04 2.77825e+01 5.54390e+01 -9.09597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49504e+04 -1.53701e+04 -1.25588e+05 3.13551e+04 -9.42325e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 -2.78852e+01 1.98924e-04 DD step 27657499 load imb.: force 24.5% Step Time Lambda 27657500 553150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22541e+03 1.23869e+04 5.35501e+01 7.93582e+01 -9.11087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56761e+04 -1.54524e+04 -1.26492e+05 3.13711e+04 -9.51209e+04 Temperature Pressure (bar) Constr. rmsd 3.00080e+02 8.44643e+00 1.93819e-04 DD step 27657999 load imb.: force 21.9% Step Time Lambda 27658000 553160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08863e+03 1.21643e+04 3.51492e+01 6.52925e+01 -9.10196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43544e+04 -1.50816e+04 -1.25102e+05 3.14877e+04 -9.36145e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 1.92998e+01 1.99697e-04 DD step 27658499 load imb.: force 17.8% Step Time Lambda 27658500 553170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98013e+03 1.22022e+04 2.87518e+01 6.10995e+01 -9.15588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44854e+04 -1.52297e+04 -1.26002e+05 3.11468e+04 -9.48548e+04 Temperature Pressure (bar) Constr. rmsd 2.97935e+02 -4.54331e+01 1.87469e-04 DD step 27658999 load imb.: force 18.8% Step Time Lambda 27659000 553180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10225e+03 1.20791e+04 3.00498e+01 5.91401e+01 -9.16686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44515e+04 -1.52764e+04 -1.26126e+05 3.10896e+04 -9.50364e+04 Temperature Pressure (bar) Constr. rmsd 2.97387e+02 3.82810e+01 2.00368e-04 DD step 27659499 load imb.: force 18.9% Step Time Lambda 27659500 553190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39412e+03 1.21694e+04 2.59343e+01 6.75533e+01 -9.11959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48778e+04 -1.53203e+04 -1.25737e+05 3.11243e+04 -9.46128e+04 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 4.13026e+01 2.08204e-04 DD step 27659999 load imb.: force 21.6% Step Time Lambda 27660000 553200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97012e+03 1.20626e+04 2.82432e+01 6.59272e+01 -9.11091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44332e+04 -1.51165e+04 -1.25532e+05 3.16441e+04 -9.38877e+04 Temperature Pressure (bar) Constr. rmsd 3.02692e+02 -2.09674e+01 1.93773e-04 DD step 27660499 load imb.: force 21.1% Step Time Lambda 27660500 553210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02084e+03 1.19991e+04 2.11796e+01 9.18085e+01 -9.12388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49354e+04 -1.51693e+04 -1.26211e+05 3.08546e+04 -9.53560e+04 Temperature Pressure (bar) Constr. rmsd 2.95139e+02 6.61576e+01 1.87043e-04 DD step 27660999 load imb.: force 22.0% Step Time Lambda 27661000 553220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97191e+03 1.22666e+04 3.61704e+01 7.67896e+01 -9.12254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42771e+04 -1.52704e+04 -1.25421e+05 3.13704e+04 -9.40510e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 -1.00518e+02 1.94859e-04 DD step 27661499 load imb.: force 22.3% Step Time Lambda 27661500 553230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12680e+03 1.24054e+04 3.00579e+01 4.65378e+01 -9.12115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48003e+04 -1.52992e+04 -1.25702e+05 3.14909e+04 -9.42113e+04 Temperature Pressure (bar) Constr. rmsd 3.01226e+02 1.63199e+01 1.99450e-04 DD step 27661999 load imb.: force 23.5% Step Time Lambda 27662000 553240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15539e+03 1.23828e+04 2.62290e+01 7.85282e+01 -9.14121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50337e+04 -1.55038e+04 -1.26307e+05 3.14718e+04 -9.48349e+04 Temperature Pressure (bar) Constr. rmsd 3.01043e+02 -2.41200e+00 1.93738e-04 DD step 27662499 load imb.: force 20.2% Step Time Lambda 27662500 553250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13469e+03 1.23828e+04 2.04987e+01 7.42293e+01 -9.13055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54006e+04 -1.54393e+04 -1.26533e+05 3.14840e+04 -9.50491e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 -4.74162e+01 1.99971e-04 DD step 27662999 load imb.: force 19.8% Step Time Lambda 27663000 553260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09818e+03 1.21639e+04 4.00097e+01 4.59893e+01 -9.12596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49812e+04 -1.51922e+04 -1.26085e+05 3.17261e+04 -9.43588e+04 Temperature Pressure (bar) Constr. rmsd 3.03476e+02 7.48002e+01 1.97872e-04 DD step 27663499 load imb.: force 20.2% Step Time Lambda 27663500 553270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07814e+03 1.22785e+04 2.33362e+01 4.62922e+01 -9.07157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52256e+04 -1.53756e+04 -1.25891e+05 3.15055e+04 -9.43851e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 1.40981e+01 2.02625e-04 DD step 27663999 load imb.: force 21.5% Step Time Lambda 27664000 553280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08777e+03 1.24063e+04 4.84548e+01 7.26086e+01 -9.11967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48471e+04 -1.53554e+04 -1.25784e+05 3.14448e+04 -9.43393e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 -3.42185e+01 2.03647e-04 DD step 27664499 load imb.: force 21.4% Step Time Lambda 27664500 553290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96105e+03 1.23102e+04 3.94432e+01 4.10837e+01 -9.15708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50159e+04 -1.52802e+04 -1.26515e+05 3.12412e+04 -9.52740e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 -7.27279e+01 1.97145e-04 DD step 27664999 load imb.: force 19.3% Step Time Lambda 27665000 553300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99243e+03 1.20884e+04 4.00990e+01 5.57635e+01 -9.14580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48721e+04 -1.51033e+04 -1.26257e+05 3.16171e+04 -9.46396e+04 Temperature Pressure (bar) Constr. rmsd 3.02433e+02 1.06080e+02 2.03771e-04 DD step 27665499 load imb.: force 20.6% Step Time Lambda 27665500 553310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32992e+03 1.21692e+04 1.83546e+01 6.59732e+01 -9.16140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48866e+04 -1.52442e+04 -1.26161e+05 3.12300e+04 -9.49314e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 4.21528e+01 1.97258e-04 DD step 27665999 load imb.: force 20.4% Step Time Lambda 27666000 553320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20750e+03 1.21290e+04 2.26765e+01 5.29759e+01 -9.11368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52395e+04 -1.52354e+04 -1.26200e+05 3.11933e+04 -9.50062e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 2.88486e+01 1.95216e-04 DD step 27666499 load imb.: force 22.6% Step Time Lambda 27666500 553330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95476e+03 1.21980e+04 2.73456e+01 6.70878e+01 -9.15414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48124e+04 -1.52037e+04 -1.26310e+05 3.13616e+04 -9.49487e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 4.33048e+01 1.99383e-04 DD step 27666999 load imb.: force 19.1% Step Time Lambda 27667000 553340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06573e+03 1.21186e+04 3.03399e+01 5.93155e+01 -9.13036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42376e+04 -1.51082e+04 -1.25375e+05 3.15973e+04 -9.37781e+04 Temperature Pressure (bar) Constr. rmsd 3.02243e+02 1.71826e+01 1.98335e-04 DD step 27667499 load imb.: force 21.8% Step Time Lambda 27667500 553350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15338e+03 1.22224e+04 4.21573e+01 5.98620e+01 -9.15105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49523e+04 -1.53123e+04 -1.26297e+05 3.12242e+04 -9.50732e+04 Temperature Pressure (bar) Constr. rmsd 2.98675e+02 -1.42852e+01 2.00127e-04 DD step 27667999 load imb.: force 18.9% Step Time Lambda 27668000 553360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11059e+03 1.24785e+04 2.88427e+01 6.59395e+01 -9.11791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53635e+04 -1.54462e+04 -1.26305e+05 3.12869e+04 -9.50181e+04 Temperature Pressure (bar) Constr. rmsd 2.99274e+02 -2.15263e+01 1.96912e-04 DD step 27668499 load imb.: force 22.3% Step Time Lambda 27668500 553370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09611e+03 1.22077e+04 2.49151e+01 6.18064e+01 -9.13333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46429e+04 -1.52471e+04 -1.25833e+05 3.14096e+04 -9.44232e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 -1.10525e+00 2.03418e-04 DD step 27668999 load imb.: force 22.8% Step Time Lambda 27669000 553380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15229e+03 1.23109e+04 3.92759e+01 6.06090e+01 -9.12470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50362e+04 -1.53575e+04 -1.26078e+05 3.11846e+04 -9.48930e+04 Temperature Pressure (bar) Constr. rmsd 2.98296e+02 -9.05907e+00 2.02827e-04 DD step 27669499 load imb.: force 20.5% Step Time Lambda 27669500 553390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24260e+03 1.21126e+04 2.97335e+01 6.46292e+01 -9.14561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47221e+04 -1.53735e+04 -1.26102e+05 3.10773e+04 -9.50248e+04 Temperature Pressure (bar) Constr. rmsd 2.97270e+02 -2.14911e+01 1.91948e-04 DD step 27669999 load imb.: force 20.5% Step Time Lambda 27670000 553400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99208e+03 1.23445e+04 4.21321e+01 4.40507e+01 -9.16815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52818e+04 -1.53538e+04 -1.26894e+05 3.16771e+04 -9.52172e+04 Temperature Pressure (bar) Constr. rmsd 3.03007e+02 -9.32624e+00 2.06631e-04 DD step 27670499 load imb.: force 17.4% Step Time Lambda 27670500 553410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06946e+03 1.22409e+04 1.91783e+01 5.61439e+01 -9.10643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54693e+04 -1.53651e+04 -1.26513e+05 3.12840e+04 -9.52290e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 -1.42392e+00 1.97779e-04 DD step 27670999 load imb.: force 18.8% Step Time Lambda 27671000 553420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97073e+03 1.22857e+04 4.26902e+01 5.00650e+01 -9.15499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50824e+04 -1.53604e+04 -1.26644e+05 3.14808e+04 -9.51628e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 -4.01482e+01 1.94936e-04 DD step 27671499 load imb.: force 22.4% Step Time Lambda 27671500 553430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85157e+03 1.21531e+04 2.65347e+01 6.09617e+01 -9.13755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52211e+04 -1.52218e+04 -1.26726e+05 3.09396e+04 -9.57867e+04 Temperature Pressure (bar) Constr. rmsd 2.95953e+02 3.94072e+00 1.98029e-04 DD step 27671999 load imb.: force 19.5% Step Time Lambda 27672000 553440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21667e+03 1.23815e+04 2.01611e+01 6.75186e+01 -9.10090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51539e+04 -1.54819e+04 -1.25959e+05 3.21514e+04 -9.38075e+04 Temperature Pressure (bar) Constr. rmsd 3.07544e+02 5.44989e+01 1.95664e-04 DD step 27672499 load imb.: force 17.4% Step Time Lambda 27672500 553450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09586e+03 1.24094e+04 3.40534e+01 7.72631e+01 -9.12345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54611e+04 -1.53852e+04 -1.26464e+05 3.15854e+04 -9.48788e+04 Temperature Pressure (bar) Constr. rmsd 3.02130e+02 -2.31201e+01 2.01021e-04 DD step 27672999 load imb.: force 22.1% Step Time Lambda 27673000 553460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11070e+03 1.24620e+04 2.50488e+01 3.94610e+01 -9.13259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50054e+04 -1.53797e+04 -1.26074e+05 3.15142e+04 -9.45595e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 3.96945e+00 2.03497e-04 DD step 27673499 load imb.: force 19.7% Step Time Lambda 27673500 553470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97255e+03 1.20459e+04 2.40060e+01 5.98286e+01 -9.13020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46520e+04 -1.52580e+04 -1.26110e+05 3.12417e+04 -9.48680e+04 Temperature Pressure (bar) Constr. rmsd 2.98842e+02 -2.08109e+01 2.04264e-04 DD step 27673999 load imb.: force 19.4% Step Time Lambda 27674000 553480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33011e+03 1.23884e+04 2.81827e+01 6.12162e+01 -9.11951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54979e+04 -1.54118e+04 -1.26297e+05 3.14751e+04 -9.48218e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 -8.49991e+01 2.03077e-04 DD step 27674499 load imb.: force 21.4% Step Time Lambda 27674500 553490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14661e+03 1.22830e+04 3.24642e+01 4.74804e+01 -9.14695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48281e+04 -1.52773e+04 -1.26065e+05 3.13049e+04 -9.47604e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 -6.49902e+01 1.89385e-04 DD step 27674999 load imb.: force 20.2% Step Time Lambda 27675000 553500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24288e+03 1.22240e+04 2.78786e+01 5.29258e+01 -9.11516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47398e+04 -1.51824e+04 -1.25526e+05 3.16088e+04 -9.39173e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 9.74012e+01 1.98439e-04 DD step 27675499 load imb.: force 18.8% Step Time Lambda 27675500 553510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99558e+03 1.22245e+04 2.88937e+01 5.81752e+01 -9.11519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48434e+04 -1.53319e+04 -1.26020e+05 3.17366e+04 -9.42835e+04 Temperature Pressure (bar) Constr. rmsd 3.03576e+02 -6.85211e+01 1.95524e-04 DD step 27675999 load imb.: force 19.7% Step Time Lambda 27676000 553520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30049e+03 1.21654e+04 4.10822e+01 5.70838e+01 -9.15676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43751e+04 -1.52393e+04 -1.25618e+05 3.16731e+04 -9.39448e+04 Temperature Pressure (bar) Constr. rmsd 3.02969e+02 -2.23222e+01 1.94224e-04 DD step 27676499 load imb.: force 22.4% Step Time Lambda 27676500 553530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28931e+03 1.23562e+04 2.32274e+01 6.37023e+01 -9.13332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55879e+04 -1.54538e+04 -1.26642e+05 3.16841e+04 -9.49583e+04 Temperature Pressure (bar) Constr. rmsd 3.03074e+02 1.29978e+02 2.02423e-04 DD step 27676999 load imb.: force 19.9% Step Time Lambda 27677000 553540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11237e+03 1.22560e+04 2.13543e+01 6.85811e+01 -9.11591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52864e+04 -1.52596e+04 -1.26247e+05 3.09564e+04 -9.52903e+04 Temperature Pressure (bar) Constr. rmsd 2.96113e+02 -2.13213e+01 1.95717e-04 DD step 27677499 load imb.: force 23.7% Step Time Lambda 27677500 553550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05062e+03 1.21924e+04 2.46037e+01 5.69030e+01 -9.12723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49031e+04 -1.52436e+04 -1.26094e+05 3.13452e+04 -9.47492e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 -5.46988e+01 1.85522e-04 DD step 27677999 load imb.: force 21.6% Step Time Lambda 27678000 553560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16843e+03 1.21943e+04 2.49129e+01 7.22444e+01 -9.10995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49191e+04 -1.52620e+04 -1.25821e+05 3.15139e+04 -9.43068e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 -7.77809e+01 1.95882e-04 DD step 27678499 load imb.: force 23.5% Step Time Lambda 27678500 553570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98266e+03 1.22499e+04 2.40447e+01 7.23062e+01 -9.10838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51013e+04 -1.52285e+04 -1.26085e+05 3.14627e+04 -9.46220e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 -2.12155e+01 2.01112e-04 DD step 27678999 load imb.: force 20.7% Step Time Lambda 27679000 553580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04660e+03 1.19476e+04 2.33444e+01 5.67375e+01 -9.10428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39558e+04 -1.50511e+04 -1.24975e+05 3.14728e+04 -9.35027e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 1.25584e+01 1.94433e-04 DD step 27679499 load imb.: force 21.9% Step Time Lambda 27679500 553590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13408e+03 1.20093e+04 3.48887e+01 4.00934e+01 -9.09736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41782e+04 -1.50962e+04 -1.25030e+05 3.14816e+04 -9.35479e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 7.50220e+00 2.02772e-04 DD step 27679999 load imb.: force 17.6% Step Time Lambda 27680000 553600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04118e+03 1.22430e+04 2.55609e+01 6.98092e+01 -9.13584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42035e+04 -1.52701e+04 -1.25453e+05 3.09945e+04 -9.44581e+04 Temperature Pressure (bar) Constr. rmsd 2.96478e+02 5.74962e+01 2.03360e-04 DD step 27680499 load imb.: force 20.3% Step Time Lambda 27680500 553610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19359e+03 1.21893e+04 4.43188e+01 6.15154e+01 -9.15227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52212e+04 -1.52747e+04 -1.26530e+05 3.19742e+04 -9.45557e+04 Temperature Pressure (bar) Constr. rmsd 3.05849e+02 1.62968e+01 2.12674e-04 DD step 27680999 load imb.: force 21.9% Step Time Lambda 27681000 553620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14163e+03 1.22085e+04 4.25574e+01 7.63635e+01 -9.12782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45734e+04 -1.52984e+04 -1.25681e+05 3.07483e+04 -9.49326e+04 Temperature Pressure (bar) Constr. rmsd 2.94123e+02 1.72926e+01 1.94856e-04 DD step 27681499 load imb.: force 22.3% Step Time Lambda 27681500 553630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07353e+03 1.22827e+04 3.86894e+01 6.56789e+01 -9.14992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48891e+04 -1.53903e+04 -1.26318e+05 3.10330e+04 -9.52850e+04 Temperature Pressure (bar) Constr. rmsd 2.96846e+02 -8.43762e+01 1.93686e-04 DD step 27681999 load imb.: force 20.2% Step Time Lambda 27682000 553640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92640e+03 1.22393e+04 3.71054e+01 5.95007e+01 -9.12708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49166e+04 -1.50912e+04 -1.26016e+05 3.11223e+04 -9.48940e+04 Temperature Pressure (bar) Constr. rmsd 2.97700e+02 2.39641e+00 1.98125e-04 DD step 27682499 load imb.: force 22.4% Step Time Lambda 27682500 553650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20329e+03 1.21585e+04 3.19086e+01 4.57032e+01 -9.13621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48385e+04 -1.52298e+04 -1.25991e+05 3.10343e+04 -9.49566e+04 Temperature Pressure (bar) Constr. rmsd 2.96858e+02 6.34610e+01 1.91786e-04 DD step 27682999 load imb.: force 20.3% Step Time Lambda 27683000 553660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94902e+03 1.22023e+04 2.78415e+01 7.37227e+01 -9.11889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46894e+04 -1.52682e+04 -1.25894e+05 3.12582e+04 -9.46354e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 2.21319e+01 1.93979e-04 DD step 27683499 load imb.: force 19.2% Step Time Lambda 27683500 553670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91288e+03 1.22989e+04 2.08291e+01 5.14160e+01 -9.09084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52174e+04 -1.51855e+04 -1.26027e+05 3.17887e+04 -9.42386e+04 Temperature Pressure (bar) Constr. rmsd 3.04074e+02 2.63335e+01 2.00426e-04 DD step 27683999 load imb.: force 19.9% Step Time Lambda 27684000 553680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19932e+03 1.21866e+04 4.29043e+01 4.45799e+01 -9.14640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47160e+04 -1.52535e+04 -1.25960e+05 3.13422e+04 -9.46179e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 -1.92724e+01 2.07784e-04 DD step 27684499 load imb.: force 20.5% Step Time Lambda 27684500 553690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19026e+03 1.23043e+04 1.61698e+01 6.27779e+01 -9.12261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47270e+04 -1.53030e+04 -1.25683e+05 3.10739e+04 -9.46088e+04 Temperature Pressure (bar) Constr. rmsd 2.97237e+02 -3.59073e+01 1.94025e-04 DD step 27684999 load imb.: force 21.0% Step Time Lambda 27685000 553700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00543e+03 1.22438e+04 2.72779e+01 6.85351e+01 -9.08096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46403e+04 -1.52534e+04 -1.25358e+05 3.08465e+04 -9.45118e+04 Temperature Pressure (bar) Constr. rmsd 2.95061e+02 5.25167e+01 1.96440e-04 DD step 27685499 load imb.: force 22.8% Step Time Lambda 27685500 553710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08986e+03 1.21923e+04 1.65602e+01 5.26387e+01 -9.08541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53500e+04 -1.52656e+04 -1.26118e+05 3.13886e+04 -9.47298e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 -5.20312e+01 1.93044e-04 DD step 27685999 load imb.: force 19.9% Step Time Lambda 27686000 553720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22583e+03 1.21888e+04 1.93416e+01 7.04868e+01 -9.14108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46775e+04 -1.52222e+04 -1.25806e+05 3.17444e+04 -9.40616e+04 Temperature Pressure (bar) Constr. rmsd 3.03651e+02 -5.58992e+01 2.17190e-04 DD step 27686499 load imb.: force 19.8% Step Time Lambda 27686500 553730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36192e+03 1.22671e+04 4.60829e+01 6.41461e+01 -9.16080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43872e+04 -1.52771e+04 -1.25533e+05 3.16461e+04 -9.38870e+04 Temperature Pressure (bar) Constr. rmsd 3.02710e+02 -5.56098e+01 1.94558e-04 DD step 27686999 load imb.: force 20.8% Step Time Lambda 27687000 553740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94447e+03 1.22776e+04 3.73215e+01 4.27392e+01 -9.12774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48911e+04 -1.51721e+04 -1.26039e+05 3.15009e+04 -9.45376e+04 Temperature Pressure (bar) Constr. rmsd 3.01321e+02 2.65848e+01 1.95479e-04 DD step 27687499 load imb.: force 17.4% Step Time Lambda 27687500 553750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92365e+03 1.21427e+04 4.58319e+01 4.44529e+01 -9.11972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44761e+04 -1.51280e+04 -1.25645e+05 3.12095e+04 -9.44353e+04 Temperature Pressure (bar) Constr. rmsd 2.98534e+02 2.02199e-01 1.91737e-04 DD step 27687999 load imb.: force 16.9% Step Time Lambda 27688000 553760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14604e+03 1.23148e+04 2.33060e+01 6.17022e+01 -9.17759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43684e+04 -1.52582e+04 -1.25857e+05 3.15868e+04 -9.42699e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 -2.18267e+00 2.01462e-04 DD step 27688499 load imb.: force 23.6% Step Time Lambda 27688500 553770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22475e+03 1.20689e+04 2.04419e+01 5.05637e+01 -9.13718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45820e+04 -1.52242e+04 -1.25813e+05 3.11111e+04 -9.47023e+04 Temperature Pressure (bar) Constr. rmsd 2.97593e+02 -1.90066e+01 1.93306e-04 DD step 27688999 load imb.: force 21.8% Step Time Lambda 27689000 553780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25927e+03 1.22048e+04 2.73413e+01 5.43732e+01 -9.11090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44919e+04 -1.53989e+04 -1.25454e+05 3.12190e+04 -9.42350e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 -2.00310e+01 1.93500e-04 DD step 27689499 load imb.: force 20.9% Step Time Lambda 27689500 553790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12882e+03 1.23408e+04 1.92456e+01 6.83759e+01 -9.09217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53787e+04 -1.53432e+04 -1.26086e+05 3.16678e+04 -9.44185e+04 Temperature Pressure (bar) Constr. rmsd 3.02918e+02 1.20091e+02 2.02845e-04 DD step 27689999 load imb.: force 20.8% Step Time Lambda 27690000 553800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14741e+03 1.20654e+04 3.95666e+01 6.61536e+01 -9.08559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44700e+04 -1.51665e+04 -1.25174e+05 3.18104e+04 -9.33634e+04 Temperature Pressure (bar) Constr. rmsd 3.04282e+02 -9.79020e+01 1.96622e-04 DD step 27690499 load imb.: force 20.2% Step Time Lambda 27690500 553810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21662e+03 1.21507e+04 2.14886e+01 4.92236e+01 -9.17726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43202e+04 -1.52129e+04 -1.25868e+05 3.11375e+04 -9.47301e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 -6.33071e+01 1.84120e-04 DD step 27690999 load imb.: force 18.8% Step Time Lambda 27691000 553820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19973e+03 1.23884e+04 2.32406e+01 6.04147e+01 -9.15151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49834e+04 -1.53927e+04 -1.26219e+05 3.13907e+04 -9.48288e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 -9.78676e+00 2.00148e-04 DD step 27691499 load imb.: force 17.2% Step Time Lambda 27691500 553830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30119e+03 1.24469e+04 2.63297e+01 5.64865e+01 -9.12117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53526e+04 -1.54201e+04 -1.26154e+05 3.15337e+04 -9.46198e+04 Temperature Pressure (bar) Constr. rmsd 3.01636e+02 2.09735e+01 2.00848e-04 DD step 27691999 load imb.: force 18.5% Step Time Lambda 27692000 553840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08119e+03 1.23014e+04 2.81558e+01 8.71078e+01 -9.10352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45565e+04 -1.52972e+04 -1.25391e+05 3.11727e+04 -9.42183e+04 Temperature Pressure (bar) Constr. rmsd 2.98182e+02 -1.04304e+02 1.91215e-04 DD step 27692499 load imb.: force 19.0% Step Time Lambda 27692500 553850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38398e+03 1.22482e+04 2.71913e+01 6.32506e+01 -9.12767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48264e+04 -1.53267e+04 -1.25707e+05 3.17340e+04 -9.39732e+04 Temperature Pressure (bar) Constr. rmsd 3.03551e+02 -5.80121e+01 1.96426e-04 DD step 27692999 load imb.: force 23.6% Step Time Lambda 27693000 553860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02186e+03 1.23133e+04 2.34716e+01 6.89299e+01 -9.15605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47008e+04 -1.52439e+04 -1.26078e+05 3.13196e+04 -9.47580e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 -1.98574e+01 1.88756e-04 DD step 27693499 load imb.: force 21.7% Step Time Lambda 27693500 553870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94891e+03 1.20491e+04 2.39183e+01 8.13900e+01 -9.11416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46771e+04 -1.52730e+04 -1.25988e+05 3.12078e+04 -9.47806e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 -5.69299e+01 2.01704e-04 DD step 27693999 load imb.: force 22.0% Step Time Lambda 27694000 553880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16798e+03 1.23114e+04 2.11736e+01 6.39926e+01 -9.08970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56419e+04 -1.54032e+04 -1.26378e+05 3.08251e+04 -9.55525e+04 Temperature Pressure (bar) Constr. rmsd 2.94857e+02 1.84746e+02 1.94328e-04 DD step 27694499 load imb.: force 19.9% Step Time Lambda 27694500 553890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08574e+03 1.22851e+04 4.05926e+01 3.83093e+01 -9.07176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48230e+04 -1.52748e+04 -1.25366e+05 3.13226e+04 -9.40432e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 1.19773e+01 1.90715e-04 DD step 27694999 load imb.: force 23.5% Step Time Lambda 27695000 553900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98189e+03 1.24637e+04 2.40565e+01 6.77327e+01 -9.06239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53900e+04 -1.52750e+04 -1.25751e+05 3.15603e+04 -9.41912e+04 Temperature Pressure (bar) Constr. rmsd 3.01889e+02 2.76227e+01 1.94815e-04 DD step 27695499 load imb.: force 24.9% Step Time Lambda 27695500 553910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11933e+03 1.25537e+04 2.43251e+01 7.38405e+01 -9.09074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49277e+04 -1.53203e+04 -1.25384e+05 3.13446e+04 -9.40397e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 -7.41275e+01 1.90332e-04 DD step 27695999 load imb.: force 17.6% Step Time Lambda 27696000 553920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10311e+03 1.20323e+04 2.57532e+01 5.63287e+01 -9.11279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47841e+04 -1.51432e+04 -1.25838e+05 3.18023e+04 -9.40354e+04 Temperature Pressure (bar) Constr. rmsd 3.04204e+02 4.03164e+01 2.01480e-04 DD step 27696499 load imb.: force 22.1% Step Time Lambda 27696500 553930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07579e+03 1.24051e+04 1.52803e+01 6.14719e+01 -9.05712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55815e+04 -1.52597e+04 -1.25855e+05 3.10540e+04 -9.48007e+04 Temperature Pressure (bar) Constr. rmsd 2.97046e+02 3.93871e+01 1.94533e-04 DD step 27696999 load imb.: force 18.8% Step Time Lambda 27697000 553940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88337e+03 1.23019e+04 3.13312e+01 5.93594e+01 -9.06572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46860e+04 -1.50737e+04 -1.25141e+05 3.11149e+04 -9.40261e+04 Temperature Pressure (bar) Constr. rmsd 2.97629e+02 8.72264e+01 1.95048e-04 DD step 27697499 load imb.: force 16.5% Step Time Lambda 27697500 553950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01163e+03 1.22574e+04 1.60756e+01 6.31693e+01 -9.14675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53450e+04 -1.51924e+04 -1.26657e+05 3.13176e+04 -9.53391e+04 Temperature Pressure (bar) Constr. rmsd 2.99568e+02 -7.48642e+00 1.97951e-04 DD step 27697999 load imb.: force 22.9% Step Time Lambda 27698000 553960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05530e+03 1.22587e+04 1.91751e+01 6.61176e+01 -9.10741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45873e+04 -1.52195e+04 -1.25482e+05 3.11439e+04 -9.43378e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 -3.65557e+01 1.85470e-04 DD step 27698499 load imb.: force 20.5% Step Time Lambda 27698500 553970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00289e+03 1.19331e+04 3.07420e+01 4.01354e+01 -9.10089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46234e+04 -1.50882e+04 -1.25714e+05 3.17205e+04 -9.39931e+04 Temperature Pressure (bar) Constr. rmsd 3.03422e+02 -1.05102e+00 1.99454e-04 DD step 27698999 load imb.: force 19.2% Step Time Lambda 27699000 553980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18944e+03 1.22238e+04 3.43713e+01 4.59703e+01 -9.09798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46938e+04 -1.53223e+04 -1.25502e+05 3.13391e+04 -9.41631e+04 Temperature Pressure (bar) Constr. rmsd 2.99774e+02 -1.64371e+00 2.03778e-04 DD step 27699499 load imb.: force 20.8% Step Time Lambda 27699500 553990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94874e+03 1.22372e+04 1.68648e+01 7.19572e+01 -9.12869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46654e+04 -1.53148e+04 -1.25992e+05 3.12768e+04 -9.47156e+04 Temperature Pressure (bar) Constr. rmsd 2.99178e+02 -3.01679e+01 1.96932e-04 DD step 27699999 load imb.: force 19.4% Step Time Lambda 27700000 554000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12629e+03 1.20388e+04 3.28318e+01 7.58428e+01 -9.16046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42806e+04 -1.51125e+04 -1.25724e+05 3.12394e+04 -9.44845e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 1.89316e+01 1.93675e-04 DD step 27700499 load imb.: force 22.2% Step Time Lambda 27700500 554010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01064e+03 1.21317e+04 2.14983e+01 7.85862e+01 -9.06369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47414e+04 -1.52265e+04 -1.25362e+05 3.13368e+04 -9.40256e+04 Temperature Pressure (bar) Constr. rmsd 2.99751e+02 -2.97128e+01 1.95787e-04 DD step 27700999 load imb.: force 27.0% Step Time Lambda 27701000 554020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99883e+03 1.21885e+04 3.36467e+01 6.35030e+01 -9.07148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49732e+04 -1.51992e+04 -1.25603e+05 3.11551e+04 -9.44476e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 2.37796e+01 1.97963e-04 DD step 27701499 load imb.: force 19.7% Step Time Lambda 27701500 554030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98584e+03 1.23238e+04 2.70019e+01 6.44377e+01 -9.11235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45871e+04 -1.52572e+04 -1.25567e+05 3.11091e+04 -9.44576e+04 Temperature Pressure (bar) Constr. rmsd 2.97573e+02 -4.78664e+01 1.90043e-04 DD step 27701999 load imb.: force 22.6% Step Time Lambda 27702000 554040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03817e+03 1.23257e+04 3.63972e+01 5.27460e+01 -9.15179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49818e+04 -1.53312e+04 -1.26378e+05 3.13630e+04 -9.50147e+04 Temperature Pressure (bar) Constr. rmsd 3.00003e+02 -8.38877e+01 1.98000e-04 DD step 27702499 load imb.: force 21.7% Step Time Lambda 27702500 554050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19861e+03 1.23191e+04 1.69845e+01 4.89534e+01 -9.12654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49276e+04 -1.53666e+04 -1.25976e+05 3.12958e+04 -9.46802e+04 Temperature Pressure (bar) Constr. rmsd 2.99360e+02 -6.04681e+01 1.98426e-04 DD step 27702999 load imb.: force 19.9% Step Time Lambda 27703000 554060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00622e+03 1.22617e+04 3.11112e+01 7.62713e+01 -9.11646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48806e+04 -1.52825e+04 -1.25952e+05 3.15477e+04 -9.44048e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 7.29553e+01 2.00329e-04 DD step 27703499 load imb.: force 21.3% Step Time Lambda 27703500 554070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99251e+03 1.22166e+04 3.07369e+01 6.80291e+01 -9.10425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45019e+04 -1.52234e+04 -1.25460e+05 3.12264e+04 -9.42336e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 -1.13357e+02 1.99213e-04 DD step 27703999 load imb.: force 20.7% Step Time Lambda 27704000 554080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17370e+03 1.23856e+04 3.43077e+01 7.26974e+01 -9.12984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51279e+04 -1.54431e+04 -1.26203e+05 3.09510e+04 -9.52521e+04 Temperature Pressure (bar) Constr. rmsd 2.96061e+02 1.28729e-01 1.88877e-04 DD step 27704499 load imb.: force 22.8% Step Time Lambda 27704500 554090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99501e+03 1.21853e+04 2.86506e+01 9.92908e+01 -9.08974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47744e+04 -1.51573e+04 -1.25521e+05 3.11871e+04 -9.43338e+04 Temperature Pressure (bar) Constr. rmsd 2.98320e+02 9.23213e+01 1.93039e-04 DD step 27704999 load imb.: force 21.1% Step Time Lambda 27705000 554100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27370e+03 1.22323e+04 3.59734e+01 6.32974e+01 -9.17629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44447e+04 -1.51048e+04 -1.25707e+05 3.15221e+04 -9.41850e+04 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 -5.12100e+01 2.01523e-04 DD step 27705499 load imb.: force 19.4% Step Time Lambda 27705500 554110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21436e+03 1.21977e+04 3.16609e+01 6.61372e+01 -9.13196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50130e+04 -1.53112e+04 -1.26134e+05 3.15660e+04 -9.45680e+04 Temperature Pressure (bar) Constr. rmsd 3.01944e+02 4.70590e+01 1.99983e-04 DD step 27705999 load imb.: force 22.0% Step Time Lambda 27706000 554120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04898e+03 1.22054e+04 3.72287e+01 1.02406e+02 -9.16166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46889e+04 -1.52171e+04 -1.26129e+05 3.17088e+04 -9.44198e+04 Temperature Pressure (bar) Constr. rmsd 3.03310e+02 -9.87658e+00 1.91218e-04 DD step 27706499 load imb.: force 21.9% Step Time Lambda 27706500 554130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15643e+03 1.23034e+04 1.80573e+01 6.94067e+01 -9.13700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49875e+04 -1.51657e+04 -1.25976e+05 3.08663e+04 -9.51095e+04 Temperature Pressure (bar) Constr. rmsd 2.95251e+02 1.46939e+02 1.78712e-04 DD step 27706999 load imb.: force 23.0% Step Time Lambda 27707000 554140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89869e+03 1.20049e+04 4.68834e+01 4.47508e+01 -9.10635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41177e+04 -1.51361e+04 -1.25322e+05 3.12722e+04 -9.40499e+04 Temperature Pressure (bar) Constr. rmsd 2.99134e+02 1.39114e+01 1.98872e-04 DD step 27707499 load imb.: force 24.2% Step Time Lambda 27707500 554150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97287e+03 1.20584e+04 3.62776e+01 6.60119e+01 -9.11470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45511e+04 -1.52579e+04 -1.25822e+05 3.19894e+04 -9.38330e+04 Temperature Pressure (bar) Constr. rmsd 3.05994e+02 -6.81424e+01 1.86470e-04 DD step 27707999 load imb.: force 19.4% Step Time Lambda 27708000 554160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01252e+03 1.21077e+04 3.66636e+01 7.68669e+01 -9.13904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49189e+04 -1.52503e+04 -1.26326e+05 3.15690e+04 -9.47568e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 1.42011e+02 2.05190e-04 DD step 27708499 load imb.: force 21.7% Step Time Lambda 27708500 554170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99943e+03 1.21331e+04 3.09577e+01 8.59901e+01 -9.11467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44126e+04 -1.51400e+04 -1.25450e+05 3.11122e+04 -9.43377e+04 Temperature Pressure (bar) Constr. rmsd 2.97603e+02 7.03669e+01 1.94775e-04 DD step 27708999 load imb.: force 18.8% Step Time Lambda 27709000 554180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17091e+03 1.23866e+04 2.95905e+01 4.58163e+01 -9.14423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50081e+04 -1.54136e+04 -1.26231e+05 3.18798e+04 -9.43513e+04 Temperature Pressure (bar) Constr. rmsd 3.04946e+02 -1.20624e+01 2.08970e-04 DD step 27709499 load imb.: force 19.8% Step Time Lambda 27709500 554190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09629e+03 1.22547e+04 2.82482e+01 3.89820e+01 -9.11673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42913e+04 -1.52802e+04 -1.25321e+05 3.11190e+04 -9.42016e+04 Temperature Pressure (bar) Constr. rmsd 2.97669e+02 -5.60880e+01 2.04879e-04 DD step 27709999 load imb.: force 21.4% Step Time Lambda 27710000 554200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99905e+03 1.20093e+04 4.27749e+01 5.89026e+01 -9.11647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49598e+04 -1.52541e+04 -1.26268e+05 3.13017e+04 -9.49668e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 5.08477e+01 2.04650e-04 DD step 27710499 load imb.: force 18.3% Step Time Lambda 27710500 554210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13359e+03 1.21484e+04 4.78585e+01 5.69312e+01 -9.14817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50495e+04 -1.52713e+04 -1.26416e+05 3.19653e+04 -9.44503e+04 Temperature Pressure (bar) Constr. rmsd 3.05764e+02 -4.08926e+01 1.93607e-04 DD step 27710999 load imb.: force 18.5% Step Time Lambda 27711000 554220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91273e+03 1.21449e+04 2.61275e+01 6.25777e+01 -9.14610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42237e+04 -1.52384e+04 -1.25777e+05 3.14266e+04 -9.43502e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 -8.42122e+01 1.88225e-04 DD step 27711499 load imb.: force 17.4% Step Time Lambda 27711500 554230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94154e+03 1.21051e+04 1.89546e+01 7.56884e+01 -9.13757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49845e+04 -1.51586e+04 -1.26377e+05 3.17341e+04 -9.46433e+04 Temperature Pressure (bar) Constr. rmsd 3.03552e+02 -4.46885e+01 1.98716e-04 DD step 27711999 load imb.: force 18.2% Step Time Lambda 27712000 554240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30296e+03 1.21553e+04 2.89812e+01 5.70032e+01 -9.16078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45765e+04 -1.52781e+04 -1.25918e+05 3.17483e+04 -9.41699e+04 Temperature Pressure (bar) Constr. rmsd 3.03688e+02 -2.14574e+01 2.12802e-04 DD step 27712499 load imb.: force 19.3% Step Time Lambda 27712500 554250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14282e+03 1.22661e+04 2.27546e+01 6.96830e+01 -9.13873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46763e+04 -1.53011e+04 -1.25863e+05 3.08682e+04 -9.49951e+04 Temperature Pressure (bar) Constr. rmsd 2.95269e+02 -1.68466e+02 1.96597e-04 DD step 27712999 load imb.: force 19.2% Step Time Lambda 27713000 554260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00051e+03 1.22309e+04 3.91866e+01 7.27010e+01 -9.14978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.53154e+04 -1.26269e+05 3.15533e+04 -9.47153e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 4.57435e+01 2.02657e-04 DD step 27713499 load imb.: force 19.0% Step Time Lambda 27713500 554270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86120e+03 1.21554e+04 3.85077e+01 6.26904e+01 -9.15285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47859e+04 -1.50706e+04 -1.26267e+05 3.17137e+04 -9.45536e+04 Temperature Pressure (bar) Constr. rmsd 3.03357e+02 5.09327e+00 1.89947e-04 DD step 27713999 load imb.: force 25.1% Step Time Lambda 27714000 554280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15841e+03 1.22248e+04 4.12279e+01 7.53570e+01 -9.11591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44688e+04 -1.52410e+04 -1.25369e+05 3.13728e+04 -9.39962e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 -5.51488e+01 1.84146e-04 DD step 27714499 load imb.: force 20.2% Step Time Lambda 27714500 554290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20019e+03 1.22957e+04 3.03155e+01 5.20076e+01 -9.15789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45572e+04 -1.52485e+04 -1.25806e+05 3.13653e+04 -9.44412e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 -1.18342e+01 2.03951e-04 DD step 27714999 load imb.: force 18.0% Step Time Lambda 27715000 554300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09835e+03 1.23028e+04 2.36444e+01 6.81388e+01 -9.12801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45694e+04 -1.53597e+04 -1.25716e+05 3.11530e+04 -9.45634e+04 Temperature Pressure (bar) Constr. rmsd 2.97993e+02 4.08790e+01 2.06458e-04 DD step 27715499 load imb.: force 18.4% Step Time Lambda 27715500 554310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06785e+03 1.21403e+04 4.03609e+01 6.99705e+01 -9.16272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49608e+04 -1.52434e+04 -1.26513e+05 3.14122e+04 -9.51007e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 2.27871e+01 1.96987e-04 DD step 27715999 load imb.: force 20.0% Step Time Lambda 27716000 554320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21289e+03 1.20599e+04 3.10977e+01 4.69732e+01 -9.16251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43483e+04 -1.52578e+04 -1.25880e+05 3.13627e+04 -9.45176e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 4.13512e+00 1.97877e-04 DD step 27716499 load imb.: force 21.4% Step Time Lambda 27716500 554330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95117e+03 1.25287e+04 6.02013e+01 3.43773e+01 -9.11440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55588e+04 -1.52963e+04 -1.26425e+05 3.14700e+04 -9.49546e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 6.52023e+01 2.00594e-04 DD step 27716999 load imb.: force 20.6% Step Time Lambda 27717000 554340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09806e+03 1.21778e+04 3.55904e+01 6.67452e+01 -9.14232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46814e+04 -1.51809e+04 -1.25907e+05 3.14834e+04 -9.44239e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 -2.82191e+01 1.93345e-04 DD step 27717499 load imb.: force 16.3% Step Time Lambda 27717500 554350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80829e+03 1.20344e+04 1.63224e+01 5.47334e+01 -9.12582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40644e+04 -1.51190e+04 -1.25528e+05 3.15137e+04 -9.40141e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 -2.17970e+01 1.89183e-04 DD step 27717999 load imb.: force 21.9% Step Time Lambda 27718000 554360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96105e+03 1.20754e+04 4.83077e+01 6.09089e+01 -9.11944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41641e+04 -1.51327e+04 -1.25346e+05 3.10183e+04 -9.43272e+04 Temperature Pressure (bar) Constr. rmsd 2.96705e+02 -7.52285e+01 1.92256e-04 DD step 27718499 load imb.: force 19.7% Step Time Lambda 27718500 554370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23477e+03 1.23952e+04 3.72565e+01 5.85380e+01 -9.10808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42370e+04 -1.53235e+04 -1.24916e+05 3.12328e+04 -9.36828e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 -3.70850e+01 1.95987e-04 DD step 27718999 load imb.: force 17.5% Step Time Lambda 27719000 554380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01200e+03 1.24477e+04 3.68297e+01 4.53024e+01 -9.16213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49180e+04 -1.53459e+04 -1.26343e+05 3.13400e+04 -9.50034e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 -1.96029e+01 2.04468e-04 DD step 27719499 load imb.: force 18.7% Step Time Lambda 27719500 554390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07973e+03 1.21713e+04 5.89716e+01 6.64234e+01 -9.16013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45970e+04 -1.51491e+04 -1.25971e+05 3.13195e+04 -9.46514e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 -4.29833e+01 1.95503e-04 DD step 27719999 load imb.: force 17.6% Step Time Lambda 27720000 554400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16864e+03 1.21517e+04 2.21167e+01 7.80690e+01 -9.13521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48130e+04 -1.53093e+04 -1.26054e+05 3.17181e+04 -9.43358e+04 Temperature Pressure (bar) Constr. rmsd 3.03399e+02 1.73491e+02 2.08092e-04 DD step 27720499 load imb.: force 19.1% Step Time Lambda 27720500 554410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09017e+03 1.22917e+04 3.82876e+01 6.92660e+01 -9.12517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45732e+04 -1.51718e+04 -1.25507e+05 3.15742e+04 -9.39331e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 -4.50900e+01 2.02863e-04 DD step 27720999 load imb.: force 20.7% Step Time Lambda 27721000 554420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02014e+03 1.20634e+04 2.70536e+01 7.44248e+01 -9.11434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47384e+04 -1.51588e+04 -1.25856e+05 3.11183e+04 -9.47374e+04 Temperature Pressure (bar) Constr. rmsd 2.97661e+02 5.76687e+01 1.99634e-04 DD step 27721499 load imb.: force 19.4% Step Time Lambda 27721500 554430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94089e+03 1.20265e+04 3.23429e+01 4.95424e+01 -9.14101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46281e+04 -1.51001e+04 -1.26089e+05 3.13459e+04 -9.47431e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 -6.56068e+01 2.03414e-04 DD step 27721999 load imb.: force 23.7% Step Time Lambda 27722000 554440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06751e+03 1.22811e+04 3.28063e+01 5.18854e+01 -9.15307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43350e+04 -1.51718e+04 -1.25604e+05 3.10516e+04 -9.45526e+04 Temperature Pressure (bar) Constr. rmsd 2.97024e+02 2.21881e+01 2.01619e-04 DD step 27722499 load imb.: force 20.5% Step Time Lambda 27722500 554450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82801e+03 1.23455e+04 4.17599e+01 5.73568e+01 -9.06440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49325e+04 -1.51491e+04 -1.25453e+05 3.12826e+04 -9.41705e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 -5.59467e+00 1.93217e-04 DD step 27722999 load imb.: force 19.0% Step Time Lambda 27723000 554460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01121e+03 1.23449e+04 1.85878e+01 4.67038e+01 -9.17731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46430e+04 -1.51876e+04 -1.26182e+05 3.12132e+04 -9.49691e+04 Temperature Pressure (bar) Constr. rmsd 2.98569e+02 -8.45529e+01 1.89857e-04 DD step 27723499 load imb.: force 21.2% Step Time Lambda 27723500 554470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16670e+03 1.21825e+04 4.27783e+01 5.16587e+01 -9.12226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50110e+04 -1.51853e+04 -1.25975e+05 3.08413e+04 -9.51339e+04 Temperature Pressure (bar) Constr. rmsd 2.95012e+02 4.15681e+01 1.92522e-04 DD step 27723999 load imb.: force 17.5% Step Time Lambda 27724000 554480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97947e+03 1.23363e+04 3.57846e+01 4.36704e+01 -9.09182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46508e+04 -1.51700e+04 -1.25344e+05 3.13594e+04 -9.39844e+04 Temperature Pressure (bar) Constr. rmsd 2.99968e+02 7.32368e+00 2.04072e-04 DD step 27724499 load imb.: force 18.9% Step Time Lambda 27724500 554490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07726e+03 1.19663e+04 2.60827e+01 5.69502e+01 -9.20080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44470e+04 -1.51067e+04 -1.26435e+05 3.15764e+04 -9.48587e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 -3.82708e+01 1.89762e-04 DD step 27724999 load imb.: force 21.0% Step Time Lambda 27725000 554500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32881e+03 1.21959e+04 2.85565e+01 6.84413e+01 -9.13996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49676e+04 -1.52934e+04 -1.26039e+05 3.16469e+04 -9.43920e+04 Temperature Pressure (bar) Constr. rmsd 3.02718e+02 2.59324e+01 2.01384e-04 DD step 27725499 load imb.: force 25.0% Step Time Lambda 27725500 554510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08913e+03 1.24017e+04 2.55347e+01 6.19296e+01 -9.14494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52787e+04 -1.53003e+04 -1.26450e+05 3.15807e+04 -9.48694e+04 Temperature Pressure (bar) Constr. rmsd 3.02084e+02 6.74783e+00 1.87494e-04 DD step 27725999 load imb.: force 21.8% Step Time Lambda 27726000 554520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04977e+03 1.22832e+04 3.47524e+01 5.63941e+01 -9.15755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55646e+04 -1.53380e+04 -1.27054e+05 3.14878e+04 -9.55661e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 -5.49229e+01 1.93721e-04 DD step 27726499 load imb.: force 17.8% Step Time Lambda 27726500 554530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99238e+03 1.24461e+04 2.62062e+01 7.42180e+01 -9.12992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48192e+04 -1.53001e+04 -1.25880e+05 3.15411e+04 -9.43386e+04 Temperature Pressure (bar) Constr. rmsd 3.01706e+02 2.69454e+01 1.92856e-04 DD step 27726999 load imb.: force 24.8% Step Time Lambda 27727000 554540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10510e+03 1.21679e+04 2.60378e+01 4.84479e+01 -9.14978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44329e+04 -1.50446e+04 -1.25628e+05 3.12080e+04 -9.44198e+04 Temperature Pressure (bar) Constr. rmsd 2.98519e+02 4.08886e+01 2.08742e-04 DD step 27727499 load imb.: force 20.4% Step Time Lambda 27727500 554550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94278e+03 1.21401e+04 3.00393e+01 6.71412e+01 -9.10202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46993e+04 -1.50986e+04 -1.25638e+05 3.17754e+04 -9.38627e+04 Temperature Pressure (bar) Constr. rmsd 3.03947e+02 4.37065e+01 1.90373e-04 DD step 27727999 load imb.: force 20.0% Step Time Lambda 27728000 554560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22695e+03 1.19037e+04 3.52849e+01 8.15289e+01 -9.09602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48167e+04 -1.50733e+04 -1.25603e+05 3.14686e+04 -9.41342e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 -7.92108e+01 1.99733e-04 DD step 27728499 load imb.: force 18.9% Step Time Lambda 27728500 554570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22762e+03 1.22881e+04 2.12500e+01 7.70208e+01 -9.09415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51550e+04 -1.53001e+04 -1.25783e+05 3.14235e+04 -9.43590e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 2.39243e+01 1.93865e-04 DD step 27728999 load imb.: force 20.3% Step Time Lambda 27729000 554580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09249e+03 1.23475e+04 3.12173e+01 4.95756e+01 -9.13435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45648e+04 -1.52384e+04 -1.25626e+05 3.15859e+04 -9.40400e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 -4.27755e+01 1.90003e-04 DD step 27729499 load imb.: force 20.7% Step Time Lambda 27729500 554590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21464e+03 1.23684e+04 3.12507e+01 6.69563e+01 -9.07736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47834e+04 -1.52735e+04 -1.25149e+05 3.14186e+04 -9.37307e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 1.85722e+01 1.96334e-04 DD step 27729999 load imb.: force 20.3% Step Time Lambda 27730000 554600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19760e+03 1.23132e+04 4.74799e+01 5.18258e+01 -9.06276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43988e+04 -1.52467e+04 -1.24663e+05 3.10325e+04 -9.36305e+04 Temperature Pressure (bar) Constr. rmsd 2.96841e+02 8.52094e-01 2.05158e-04 DD step 27730499 load imb.: force 22.4% Step Time Lambda 27730500 554610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07903e+03 1.20386e+04 3.01049e+01 4.61463e+01 -9.16274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42558e+04 -1.51126e+04 -1.25802e+05 3.09975e+04 -9.48045e+04 Temperature Pressure (bar) Constr. rmsd 2.96506e+02 1.56391e+00 1.95419e-04 DD step 27730999 load imb.: force 24.9% Step Time Lambda 27731000 554620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05517e+03 1.22932e+04 2.41640e+01 7.35316e+01 -9.07489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52191e+04 -1.53753e+04 -1.25897e+05 3.08776e+04 -9.50195e+04 Temperature Pressure (bar) Constr. rmsd 2.95359e+02 2.76086e+01 1.87758e-04 DD step 27731499 load imb.: force 19.5% Step Time Lambda 27731500 554630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97175e+03 1.22016e+04 2.12461e+01 4.47369e+01 -9.06850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47949e+04 -1.50892e+04 -1.25330e+05 3.07977e+04 -9.45320e+04 Temperature Pressure (bar) Constr. rmsd 2.94595e+02 4.26099e+01 1.95099e-04 DD step 27731999 load imb.: force 17.1% Step Time Lambda 27732000 554640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06429e+03 1.24025e+04 1.97072e+01 5.26296e+01 -9.11412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53653e+04 -1.52759e+04 -1.26243e+05 3.16748e+04 -9.45684e+04 Temperature Pressure (bar) Constr. rmsd 3.02985e+02 7.62149e+01 1.98794e-04 DD step 27732499 load imb.: force 20.2% Step Time Lambda 27732500 554650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14038e+03 1.22262e+04 4.02719e+01 4.19817e+01 -9.08855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48354e+04 -1.52098e+04 -1.25482e+05 3.15988e+04 -9.38831e+04 Temperature Pressure (bar) Constr. rmsd 3.02258e+02 -5.45947e+00 1.87704e-04 DD step 27732999 load imb.: force 25.0% Step Time Lambda 27733000 554660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94346e+03 1.24081e+04 2.98517e+01 8.25425e+01 -9.14196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48256e+04 -1.51783e+04 -1.25960e+05 3.16402e+04 -9.43194e+04 Temperature Pressure (bar) Constr. rmsd 3.02654e+02 -2.02962e+01 2.06948e-04 DD step 27733499 load imb.: force 19.9% Step Time Lambda 27733500 554670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12089e+03 1.22405e+04 2.55597e+01 5.18333e+01 -9.17150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48600e+04 -1.52129e+04 -1.26349e+05 3.13756e+04 -9.49735e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 4.40918e+00 2.00102e-04 DD step 27733999 load imb.: force 20.6% Step Time Lambda 27734000 554680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99770e+03 1.20596e+04 1.61311e+01 5.52746e+01 -9.15731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46040e+04 -1.52165e+04 -1.26265e+05 3.13928e+04 -9.48720e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 -4.26911e+01 1.91140e-04 DD step 27734499 load imb.: force 23.9% Step Time Lambda 27734500 554690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82775e+03 1.22866e+04 4.06720e+01 2.82899e+01 -9.11801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53020e+04 -1.52099e+04 -1.26509e+05 3.15850e+04 -9.49237e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 -3.77717e+01 1.99680e-04 DD step 27734999 load imb.: force 21.6% Step Time Lambda 27735000 554700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00460e+03 1.24100e+04 4.20269e+01 6.50632e+01 -9.16025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54067e+04 -1.53763e+04 -1.26864e+05 3.15882e+04 -9.52757e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 -5.92579e+01 1.92221e-04 DD step 27735499 load imb.: force 19.4% Step Time Lambda 27735500 554710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16186e+03 1.21764e+04 2.75223e+01 6.27212e+01 -9.12147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52370e+04 -1.53240e+04 -1.26347e+05 3.12324e+04 -9.51149e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 3.09238e+01 2.02190e-04 DD step 27735999 load imb.: force 19.4% Step Time Lambda 27736000 554720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25190e+03 1.22834e+04 4.32480e+01 8.16618e+01 -9.12930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42444e+04 -1.53294e+04 -1.25207e+05 3.14433e+04 -9.37634e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 -2.03163e+01 1.95227e-04 DD step 27736499 load imb.: force 21.5% Step Time Lambda 27736500 554730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07283e+03 1.22956e+04 3.95823e+01 5.89928e+01 -9.12596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54408e+04 -1.53305e+04 -1.26564e+05 3.08863e+04 -9.56776e+04 Temperature Pressure (bar) Constr. rmsd 2.95443e+02 -2.27108e+01 2.02505e-04 DD step 27736999 load imb.: force 18.9% Step Time Lambda 27737000 554740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81194e+03 1.23245e+04 3.88002e+01 3.75456e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46674e+04 -1.52105e+04 -1.25744e+05 3.12474e+04 -9.44962e+04 Temperature Pressure (bar) Constr. rmsd 2.98897e+02 -2.53874e+01 1.93428e-04 DD step 27737499 load imb.: force 19.4% Step Time Lambda 27737500 554750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94998e+03 1.22531e+04 3.07172e+01 8.12063e+01 -9.05592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50079e+04 -1.51898e+04 -1.25442e+05 3.15179e+04 -9.39241e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 -7.51607e+01 1.97112e-04 DD step 27737999 load imb.: force 22.8% Step Time Lambda 27738000 554760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06174e+03 1.21013e+04 3.46957e+01 7.05230e+01 -9.12689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44638e+04 -1.52555e+04 -1.25720e+05 3.12931e+04 -9.44268e+04 Temperature Pressure (bar) Constr. rmsd 2.99334e+02 1.83770e+01 1.82126e-04 DD step 27738499 load imb.: force 19.2% Step Time Lambda 27738500 554770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11583e+03 1.23430e+04 2.36984e+01 5.37977e+01 -9.11333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54411e+04 -1.53735e+04 -1.26412e+05 3.14871e+04 -9.49245e+04 Temperature Pressure (bar) Constr. rmsd 3.01190e+02 9.63891e+00 1.83109e-04 DD step 27738999 load imb.: force 24.6% Step Time Lambda 27739000 554780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03085e+03 1.22223e+04 2.72207e+01 7.37823e+01 -9.09154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45728e+04 -1.53098e+04 -1.25444e+05 3.11400e+04 -9.43038e+04 Temperature Pressure (bar) Constr. rmsd 2.97869e+02 -2.32043e+01 1.97372e-04 DD step 27739499 load imb.: force 22.8% Step Time Lambda 27739500 554790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93316e+03 1.23969e+04 2.36706e+01 7.09481e+01 -9.14838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47325e+04 -1.52346e+04 -1.26026e+05 3.15871e+04 -9.44392e+04 Temperature Pressure (bar) Constr. rmsd 3.02146e+02 -6.03598e+01 1.92657e-04 DD step 27739999 load imb.: force 18.4% Step Time Lambda 27740000 554800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02873e+03 1.22414e+04 3.45867e+01 8.25631e+01 -9.12801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47678e+04 -1.51561e+04 -1.25817e+05 3.13545e+04 -9.44623e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 8.61006e+01 1.97743e-04 DD step 27740499 load imb.: force 20.8% Step Time Lambda 27740500 554810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21720e+03 1.22951e+04 2.52856e+01 3.77624e+01 -9.13957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50680e+04 -1.52153e+04 -1.26104e+05 3.13240e+04 -9.47796e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 -1.71124e+01 1.97229e-04 DD step 27740999 load imb.: force 19.2% Step Time Lambda 27741000 554820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11445e+03 1.22435e+04 2.25229e+01 5.11117e+01 -9.07126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49477e+04 -1.54171e+04 -1.25646e+05 3.09967e+04 -9.46491e+04 Temperature Pressure (bar) Constr. rmsd 2.96499e+02 -6.46386e+01 1.94097e-04 DD step 27741499 load imb.: force 18.7% Step Time Lambda 27741500 554830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07898e+03 1.23057e+04 3.11381e+01 5.36629e+01 -9.13397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50043e+04 -1.52843e+04 -1.26159e+05 3.16324e+04 -9.45263e+04 Temperature Pressure (bar) Constr. rmsd 3.02579e+02 -4.26261e+01 2.02018e-04 DD step 27741999 load imb.: force 22.5% Step Time Lambda 27742000 554840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99696e+03 1.25110e+04 2.30386e+01 4.75278e+01 -9.08947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56979e+04 -1.53788e+04 -1.26393e+05 3.12040e+04 -9.51889e+04 Temperature Pressure (bar) Constr. rmsd 2.98481e+02 5.24215e+01 1.89909e-04 DD step 27742499 load imb.: force 20.2% Step Time Lambda 27742500 554850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21251e+03 1.23185e+04 2.05571e+01 5.62076e+01 -9.11714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47366e+04 -1.53550e+04 -1.25655e+05 3.17435e+04 -9.39117e+04 Temperature Pressure (bar) Constr. rmsd 3.03642e+02 -7.80582e+01 2.00583e-04 DD step 27742999 load imb.: force 20.6% Step Time Lambda 27743000 554860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97203e+03 1.20319e+04 2.66045e+01 8.55794e+01 -9.11869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46024e+04 -1.52016e+04 -1.25875e+05 3.16685e+04 -9.42063e+04 Temperature Pressure (bar) Constr. rmsd 3.02924e+02 8.36400e+01 2.02118e-04 DD step 27743499 load imb.: force 24.4% Step Time Lambda 27743500 554870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07282e+03 1.22698e+04 3.21991e+01 7.85065e+01 -9.15530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48485e+04 -1.52192e+04 -1.26167e+05 3.14401e+04 -9.47273e+04 Temperature Pressure (bar) Constr. rmsd 3.00740e+02 2.70065e+01 1.97145e-04 DD step 27743999 load imb.: force 18.9% Step Time Lambda 27744000 554880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05225e+03 1.23137e+04 2.44984e+01 6.79524e+01 -9.06732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46169e+04 -1.52556e+04 -1.25087e+05 3.12430e+04 -9.38444e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 -4.05259e+00 1.94013e-04 DD step 27744499 load imb.: force 17.8% Step Time Lambda 27744500 554890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02839e+03 1.22109e+04 2.75723e+01 4.60780e+01 -9.04878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52403e+04 -1.52147e+04 -1.25630e+05 3.12794e+04 -9.43504e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 -1.76852e+01 2.02758e-04 DD step 27744999 load imb.: force 22.8% Step Time Lambda 27745000 554900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07378e+03 1.22903e+04 3.66872e+01 6.25413e+01 -9.13605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44565e+04 -1.50423e+04 -1.25396e+05 3.16436e+04 -9.37524e+04 Temperature Pressure (bar) Constr. rmsd 3.02687e+02 -5.39818e+01 2.10785e-04 DD step 27745499 load imb.: force 19.3% Step Time Lambda 27745500 554910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06349e+03 1.22090e+04 1.66152e+01 5.23642e+01 -9.07089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50233e+04 -1.52203e+04 -1.25611e+05 3.15726e+04 -9.40386e+04 Temperature Pressure (bar) Constr. rmsd 3.02007e+02 1.71723e+01 1.96524e-04 DD step 27745999 load imb.: force 20.2% Step Time Lambda 27746000 554920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19404e+03 1.22846e+04 2.09521e+01 6.89950e+01 -9.11300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49362e+04 -1.52994e+04 -1.25797e+05 3.16194e+04 -9.41776e+04 Temperature Pressure (bar) Constr. rmsd 3.02455e+02 -5.98285e+01 1.94962e-04 DD step 27746499 load imb.: force 16.7% Step Time Lambda 27746500 554930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10477e+03 1.22038e+04 2.94403e+01 5.28379e+01 -9.12956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44774e+04 -1.51876e+04 -1.25570e+05 3.08839e+04 -9.46858e+04 Temperature Pressure (bar) Constr. rmsd 2.95419e+02 -2.69976e+01 1.90969e-04 DD step 27746999 load imb.: force 19.9% Step Time Lambda 27747000 554940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08228e+03 1.22911e+04 2.17072e+01 7.27185e+01 -9.16841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48508e+04 -1.53392e+04 -1.26406e+05 3.15637e+04 -9.48426e+04 Temperature Pressure (bar) Constr. rmsd 3.01922e+02 -5.34793e+01 1.90595e-04 DD step 27747499 load imb.: force 20.8% Step Time Lambda 27747500 554950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96161e+03 1.22666e+04 1.82385e+01 6.88499e+01 -9.15477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41068e+04 -1.52176e+04 -1.25557e+05 3.12394e+04 -9.43174e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 -1.55171e+00 1.89111e-04 DD step 27747999 load imb.: force 19.4% Step Time Lambda 27748000 554960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12769e+03 1.21315e+04 2.16072e+01 5.00497e+01 -9.16884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42553e+04 -1.51639e+04 -1.25777e+05 3.14650e+04 -9.43116e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 -1.60683e+01 1.93983e-04 DD step 27748499 load imb.: force 17.4% Step Time Lambda 27748500 554970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12313e+03 1.22697e+04 1.97833e+01 5.69152e+01 -9.10243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49543e+04 -1.52860e+04 -1.25795e+05 3.08135e+04 -9.49816e+04 Temperature Pressure (bar) Constr. rmsd 2.94746e+02 -4.19623e+00 1.91846e-04 DD step 27748999 load imb.: force 19.7% Step Time Lambda 27749000 554980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01443e+03 1.23926e+04 2.08873e+01 6.13393e+01 -9.05686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49559e+04 -1.52275e+04 -1.25263e+05 3.15073e+04 -9.37555e+04 Temperature Pressure (bar) Constr. rmsd 3.01383e+02 4.64753e+01 1.91827e-04 DD step 27749499 load imb.: force 18.8% Step Time Lambda 27749500 554990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92764e+03 1.21797e+04 2.58878e+01 3.86034e+01 -9.09317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44011e+04 -1.51312e+04 -1.25292e+05 3.14056e+04 -9.38865e+04 Temperature Pressure (bar) Constr. rmsd 3.00410e+02 -1.00357e+02 1.99048e-04 DD step 27749999 load imb.: force 19.5% Step Time Lambda 27750000 555000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97557e+03 1.24197e+04 3.14967e+01 7.62370e+01 -9.13991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44455e+04 -1.52758e+04 -1.25617e+05 3.15343e+04 -9.40832e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 -1.69470e+01 2.01201e-04 DD step 27750499 load imb.: force 20.4% Step Time Lambda 27750500 555010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03345e+03 1.22697e+04 1.71596e+01 7.01199e+01 -9.10008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50583e+04 -1.51840e+04 -1.25853e+05 3.15272e+04 -9.43254e+04 Temperature Pressure (bar) Constr. rmsd 3.01573e+02 7.53016e+01 1.98410e-04 DD step 27750999 load imb.: force 19.8% Step Time Lambda 27751000 555020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00899e+03 1.22756e+04 2.46623e+01 5.83944e+01 -9.13117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42773e+04 -1.49942e+04 -1.25216e+05 3.17692e+04 -9.34463e+04 Temperature Pressure (bar) Constr. rmsd 3.03888e+02 -3.13257e+01 1.91687e-04 DD step 27751499 load imb.: force 17.9% Step Time Lambda 27751500 555030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13070e+03 1.19952e+04 2.10583e+01 6.01873e+01 -9.13919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45067e+04 -1.52526e+04 -1.25944e+05 3.11343e+04 -9.48098e+04 Temperature Pressure (bar) Constr. rmsd 2.97815e+02 -7.20542e+01 1.83942e-04 DD step 27751999 load imb.: force 17.2% Step Time Lambda 27752000 555040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94410e+03 1.22293e+04 2.71746e+01 5.26240e+01 -9.06005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45188e+04 -1.49884e+04 -1.24854e+05 3.11955e+04 -9.36589e+04 Temperature Pressure (bar) Constr. rmsd 2.98400e+02 5.23431e+01 1.95376e-04 DD step 27752499 load imb.: force 18.5% Step Time Lambda 27752500 555050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22453e+03 1.22530e+04 2.88763e+01 8.58305e+01 -9.11656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49994e+04 -1.52916e+04 -1.25864e+05 3.12278e+04 -9.46366e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 1.23744e+01 1.99429e-04 DD step 27752999 load imb.: force 21.9% Step Time Lambda 27753000 555060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09372e+03 1.22167e+04 2.52767e+01 6.66850e+01 -9.10292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51938e+04 -1.51982e+04 -1.26019e+05 3.17861e+04 -9.42326e+04 Temperature Pressure (bar) Constr. rmsd 3.04050e+02 3.19387e+01 2.06336e-04 DD step 27753499 load imb.: force 26.6% Step Time Lambda 27753500 555070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90001e+03 1.21112e+04 2.06277e+01 7.18595e+01 -9.12145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40636e+04 -1.51264e+04 -1.25301e+05 3.15223e+04 -9.37786e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 -8.15106e+01 1.96892e-04 DD step 27753999 load imb.: force 19.7% Step Time Lambda 27754000 555080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95176e+03 1.23678e+04 2.44035e+01 6.80715e+01 -9.17911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44180e+04 -1.52123e+04 -1.26009e+05 3.12892e+04 -9.47201e+04 Temperature Pressure (bar) Constr. rmsd 2.99296e+02 -1.73957e+02 1.96573e-04 DD step 27754499 load imb.: force 20.8% Step Time Lambda 27754500 555090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03826e+03 1.22855e+04 3.43819e+01 4.96329e+01 -9.13202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47307e+04 -1.51758e+04 -1.25819e+05 3.13076e+04 -9.45114e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 -2.19182e+01 1.92679e-04 DD step 27754999 load imb.: force 26.1% Step Time Lambda 27755000 555100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17880e+03 1.22633e+04 1.67396e+01 4.57546e+01 -9.11171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56839e+04 -1.54799e+04 -1.26776e+05 3.15418e+04 -9.52345e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 1.87231e+00 1.91712e-04 DD step 27755499 load imb.: force 20.5% Step Time Lambda 27755500 555110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26646e+03 1.22168e+04 3.35654e+01 8.23165e+01 -9.11388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55073e+04 -1.52293e+04 -1.26276e+05 3.15240e+04 -9.47523e+04 Temperature Pressure (bar) Constr. rmsd 3.01542e+02 8.33436e+01 2.00454e-04 DD step 27755999 load imb.: force 22.6% Step Time Lambda 27756000 555120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05458e+03 1.23344e+04 2.02797e+01 6.00761e+01 -9.07614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51957e+04 -1.51801e+04 -1.25668e+05 3.13751e+04 -9.42928e+04 Temperature Pressure (bar) Constr. rmsd 3.00118e+02 7.86723e-01 2.03731e-04 DD step 27756499 load imb.: force 17.6% Step Time Lambda 27756500 555130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12419e+03 1.21192e+04 2.25128e+01 4.51596e+01 -9.12498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46185e+04 -1.51530e+04 -1.25710e+05 3.15861e+04 -9.41242e+04 Temperature Pressure (bar) Constr. rmsd 3.02137e+02 -8.25813e+00 2.00898e-04 DD step 27756999 load imb.: force 20.8% Step Time Lambda 27757000 555140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10912e+03 1.23793e+04 3.01148e+01 6.28106e+01 -9.09935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47071e+04 -1.53705e+04 -1.25490e+05 3.12733e+04 -9.42165e+04 Temperature Pressure (bar) Constr. rmsd 2.99145e+02 4.09311e+01 1.96154e-04 DD step 27757499 load imb.: force 22.7% Step Time Lambda 27757500 555150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01843e+03 1.21961e+04 2.94243e+01 4.82065e+01 -9.09289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48140e+04 -1.51614e+04 -1.25612e+05 3.09517e+04 -9.46605e+04 Temperature Pressure (bar) Constr. rmsd 2.96068e+02 -2.29108e+00 1.98874e-04 DD step 27757999 load imb.: force 20.5% Step Time Lambda 27758000 555160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05104e+03 1.23282e+04 2.49101e+01 6.50241e+01 -9.17845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47306e+04 -1.53527e+04 -1.26399e+05 3.16252e+04 -9.47734e+04 Temperature Pressure (bar) Constr. rmsd 3.02511e+02 -2.38234e+01 2.07716e-04 DD step 27758499 load imb.: force 18.9% Step Time Lambda 27758500 555170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99556e+03 1.22208e+04 1.83814e+01 6.15449e+01 -9.14092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45334e+04 -1.51966e+04 -1.25843e+05 3.09143e+04 -9.49287e+04 Temperature Pressure (bar) Constr. rmsd 2.95710e+02 6.09942e+01 1.88570e-04 DD step 27758999 load imb.: force 21.8% Step Time Lambda 27759000 555180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17319e+03 1.23152e+04 2.60072e+01 5.59872e+01 -9.09429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54621e+04 -1.53163e+04 -1.26151e+05 3.15665e+04 -9.45845e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -2.88094e+01 1.99435e-04 DD step 27759499 load imb.: force 21.9% Step Time Lambda 27759500 555190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06959e+03 1.22285e+04 4.02736e+01 5.61594e+01 -9.07692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47239e+04 -1.51985e+04 -1.25297e+05 3.12266e+04 -9.40705e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 -1.01620e+02 1.92764e-04 DD step 27759999 load imb.: force 18.8% Step Time Lambda 27760000 555200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88930e+03 1.22474e+04 2.52633e+01 5.84090e+01 -9.15951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44437e+04 -1.50852e+04 -1.25904e+05 3.14661e+04 -9.44376e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 2.17670e+01 1.97428e-04 DD step 27760499 load imb.: force 20.9% Step Time Lambda 27760500 555210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95935e+03 1.23998e+04 1.52262e+01 5.07774e+01 -9.13769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51344e+04 -1.52470e+04 -1.26333e+05 3.12649e+04 -9.50681e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 -9.22112e+01 1.96581e-04 DD step 27760999 load imb.: force 18.9% Step Time Lambda 27761000 555220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15560e+03 1.24232e+04 3.77099e+01 3.90971e+01 -9.14355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49631e+04 -1.53191e+04 -1.26062e+05 3.14320e+04 -9.46301e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 3.70429e+01 2.01379e-04 DD step 27761499 load imb.: force 17.9% Step Time Lambda 27761500 555230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04053e+03 1.22570e+04 4.88360e+01 5.87700e+01 -9.15664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50673e+04 -1.52969e+04 -1.26526e+05 3.12224e+04 -9.53032e+04 Temperature Pressure (bar) Constr. rmsd 2.98658e+02 -4.53531e+01 1.91516e-04 DD step 27761999 load imb.: force 18.4% Step Time Lambda 27762000 555240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13964e+03 1.22298e+04 2.70163e+01 6.49924e+01 -9.09988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48594e+04 -1.53166e+04 -1.25713e+05 3.15811e+04 -9.41323e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 5.08779e+00 2.02847e-04 DD step 27762499 load imb.: force 20.5% Step Time Lambda 27762500 555250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12559e+03 1.21075e+04 2.82733e+01 6.31904e+01 -9.19493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41893e+04 -1.51344e+04 -1.25948e+05 3.17291e+04 -9.42193e+04 Temperature Pressure (bar) Constr. rmsd 3.03504e+02 1.69771e+01 2.00063e-04 DD step 27762999 load imb.: force 18.6% Step Time Lambda 27763000 555260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89445e+03 1.22742e+04 1.79639e+01 5.63721e+01 -9.12388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47172e+04 -1.52521e+04 -1.25965e+05 3.12059e+04 -9.47593e+04 Temperature Pressure (bar) Constr. rmsd 2.98500e+02 -3.73286e+01 1.86357e-04 DD step 27763499 load imb.: force 19.4% Step Time Lambda 27763500 555270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02804e+03 1.21500e+04 3.52040e+01 9.28418e+01 -9.13390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45518e+04 -1.52048e+04 -1.25789e+05 3.15427e+04 -9.42468e+04 Temperature Pressure (bar) Constr. rmsd 3.01721e+02 -4.59781e+01 1.92314e-04 DD step 27763999 load imb.: force 23.0% Step Time Lambda 27764000 555280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10256e+03 1.22771e+04 4.18039e+01 7.14654e+01 -9.15882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53808e+04 -1.53621e+04 -1.26838e+05 3.13199e+04 -9.55183e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 5.02273e+01 1.87869e-04 DD step 27764499 load imb.: force 20.4% Step Time Lambda 27764500 555290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03170e+03 1.20995e+04 2.74771e+01 7.09433e+01 -9.13305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39614e+04 -1.52199e+04 -1.25282e+05 3.09682e+04 -9.43140e+04 Temperature Pressure (bar) Constr. rmsd 2.96225e+02 -2.95082e+01 1.88777e-04 DD step 27764999 load imb.: force 25.5% Step Time Lambda 27765000 555300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99303e+03 1.23751e+04 2.45387e+01 5.58018e+01 -9.12578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51543e+04 -1.53901e+04 -1.26354e+05 3.10830e+04 -9.52707e+04 Temperature Pressure (bar) Constr. rmsd 2.97324e+02 -5.05955e+01 1.86811e-04 DD step 27765499 load imb.: force 21.0% Step Time Lambda 27765500 555310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06214e+03 1.21313e+04 4.48652e+01 5.44690e+01 -9.11453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51439e+04 -1.53291e+04 -1.26326e+05 3.16185e+04 -9.47070e+04 Temperature Pressure (bar) Constr. rmsd 3.02447e+02 2.93045e+00 1.94380e-04 DD step 27765999 load imb.: force 23.9% Step Time Lambda 27766000 555320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19465e+03 1.23618e+04 2.46680e+01 8.69050e+01 -9.11518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51685e+04 -1.54508e+04 -1.26103e+05 3.16722e+04 -9.44308e+04 Temperature Pressure (bar) Constr. rmsd 3.02960e+02 -1.43252e+01 1.99821e-04 DD step 27766499 load imb.: force 19.1% Step Time Lambda 27766500 555330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01311e+03 1.21499e+04 3.24586e+01 4.41782e+01 -9.15670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48861e+04 -1.52389e+04 -1.26452e+05 3.18078e+04 -9.46446e+04 Temperature Pressure (bar) Constr. rmsd 3.04257e+02 6.25564e+01 1.89770e-04 DD step 27766999 load imb.: force 18.9% Step Time Lambda 27767000 555340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91663e+03 1.21420e+04 2.06631e+01 4.06624e+01 -9.11172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47607e+04 -1.52244e+04 -1.25982e+05 3.15605e+04 -9.44218e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 -1.65476e+01 1.83942e-04 DD step 27767499 load imb.: force 21.5% Step Time Lambda 27767500 555350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17947e+03 1.20549e+04 3.05075e+01 5.41264e+01 -9.11280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45798e+04 -1.52266e+04 -1.25615e+05 3.09374e+04 -9.46780e+04 Temperature Pressure (bar) Constr. rmsd 2.95931e+02 -7.63279e+01 2.10523e-04 DD step 27767999 load imb.: force 22.1% Step Time Lambda 27768000 555360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08613e+03 1.22174e+04 3.12809e+01 5.04770e+01 -9.11728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48489e+04 -1.51805e+04 -1.25817e+05 3.10099e+04 -9.48070e+04 Temperature Pressure (bar) Constr. rmsd 2.96625e+02 -7.09655e+01 1.89672e-04 DD step 27768499 load imb.: force 19.7% Step Time Lambda 27768500 555370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08359e+03 1.21744e+04 4.07476e+01 8.20920e+01 -9.12650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48489e+04 -1.52300e+04 -1.25963e+05 3.13722e+04 -9.45908e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 4.61447e+01 2.04105e-04 DD step 27768999 load imb.: force 21.4% Step Time Lambda 27769000 555380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09635e+03 1.24246e+04 3.55777e+01 5.57106e+01 -9.14360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50083e+04 -1.53770e+04 -1.26209e+05 3.11059e+04 -9.51031e+04 Temperature Pressure (bar) Constr. rmsd 2.97543e+02 1.15951e+01 1.89528e-04 DD step 27769499 load imb.: force 21.1% Step Time Lambda 27769500 555390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01075e+03 1.24548e+04 3.75850e+01 5.12809e+01 -9.10064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52837e+04 -1.52469e+04 -1.25982e+05 3.14495e+04 -9.45330e+04 Temperature Pressure (bar) Constr. rmsd 3.00830e+02 -3.61087e+01 2.08191e-04 DD step 27769999 load imb.: force 19.4% Step Time Lambda 27770000 555400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19229e+03 1.21648e+04 3.00925e+01 5.89159e+01 -9.13861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46355e+04 -1.51062e+04 -1.25682e+05 3.11643e+04 -9.45174e+04 Temperature Pressure (bar) Constr. rmsd 2.98101e+02 -1.11625e+02 1.85703e-04 DD step 27770499 load imb.: force 21.5% Step Time Lambda 27770500 555410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25381e+03 1.24231e+04 3.09261e+01 5.26798e+01 -9.14786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53657e+04 -1.54259e+04 -1.26510e+05 3.13763e+04 -9.51334e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 6.81411e+01 1.93685e-04 DD step 27770999 load imb.: force 26.6% Step Time Lambda 27771000 555420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02031e+03 1.21195e+04 4.34918e+01 6.35470e+01 -9.03679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47435e+04 -1.51176e+04 -1.24982e+05 3.15716e+04 -9.34106e+04 Temperature Pressure (bar) Constr. rmsd 3.01997e+02 -3.28942e+01 1.84666e-04 DD step 27771499 load imb.: force 21.5% Step Time Lambda 27771500 555430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94785e+03 1.25818e+04 3.11326e+01 5.55401e+01 -9.12319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56283e+04 -1.52746e+04 -1.26518e+05 3.15011e+04 -9.50174e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 1.54425e+02 2.06177e-04 DD step 27771999 load imb.: force 20.6% Step Time Lambda 27772000 555440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28832e+03 1.21368e+04 2.97689e+01 4.32925e+01 -9.09493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50747e+04 -1.53800e+04 -1.25906e+05 3.13873e+04 -9.45185e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 -1.16129e+01 1.88799e-04 DD step 27772499 load imb.: force 20.1% Step Time Lambda 27772500 555450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23846e+03 1.22529e+04 1.79402e+01 5.71682e+01 -9.11179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48359e+04 -1.52507e+04 -1.25638e+05 3.15445e+04 -9.40936e+04 Temperature Pressure (bar) Constr. rmsd 3.01738e+02 9.87559e+01 2.01184e-04 DD step 27772999 load imb.: force 22.9% Step Time Lambda 27773000 555460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35484e+03 1.23172e+04 3.40354e+01 7.66543e+01 -9.12882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47395e+04 -1.52703e+04 -1.25515e+05 3.14533e+04 -9.40620e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 2.24509e+01 1.97594e-04 DD step 27773499 load imb.: force 19.1% Step Time Lambda 27773500 555470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95140e+03 1.22402e+04 2.61486e+01 4.94685e+01 -9.11873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48168e+04 -1.52538e+04 -1.25991e+05 3.13064e+04 -9.46844e+04 Temperature Pressure (bar) Constr. rmsd 2.99461e+02 1.84108e+01 1.91107e-04 DD step 27773999 load imb.: force 20.5% Step Time Lambda 27774000 555480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26756e+03 1.23394e+04 2.17243e+01 6.49419e+01 -9.11174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51226e+04 -1.53104e+04 -1.25857e+05 3.17307e+04 -9.41260e+04 Temperature Pressure (bar) Constr. rmsd 3.03519e+02 -4.73406e+01 2.06056e-04 DD step 27774499 load imb.: force 23.4% Step Time Lambda 27774500 555490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00679e+03 1.22840e+04 3.27677e+01 7.15340e+01 -9.11519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45803e+04 -1.51074e+04 -1.25445e+05 3.09577e+04 -9.44868e+04 Temperature Pressure (bar) Constr. rmsd 2.96126e+02 -3.52576e+01 1.86285e-04 DD step 27774999 load imb.: force 26.2% Step Time Lambda 27775000 555500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99524e+03 1.23857e+04 2.86343e+01 6.60623e+01 -9.13469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.52307e+04 -1.25872e+05 3.11572e+04 -9.47150e+04 Temperature Pressure (bar) Constr. rmsd 2.98034e+02 -1.03936e+02 1.85956e-04 DD step 27775499 load imb.: force 19.1% Step Time Lambda 27775500 555510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90296e+03 1.23797e+04 2.25143e+01 4.50713e+01 -9.12294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47664e+04 -1.51346e+04 -1.25780e+05 3.16976e+04 -9.40825e+04 Temperature Pressure (bar) Constr. rmsd 3.03203e+02 -1.87950e+01 1.99913e-04 DD step 27775999 load imb.: force 23.8% Step Time Lambda 27776000 555520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06428e+03 1.21573e+04 3.63050e+01 7.38293e+01 -9.11547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52577e+04 -1.51410e+04 -1.26222e+05 3.16889e+04 -9.45329e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 1.09148e+02 2.00491e-04 DD step 27776499 load imb.: force 29.8% Step Time Lambda 27776500 555530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10980e+03 1.23401e+04 2.86373e+01 4.02120e+01 -9.12614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54957e+04 -1.53226e+04 -1.26561e+05 3.09881e+04 -9.55729e+04 Temperature Pressure (bar) Constr. rmsd 2.96416e+02 4.07496e+01 2.09306e-04 DD step 27776999 load imb.: force 20.9% Step Time Lambda 27777000 555540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25625e+03 1.21202e+04 2.41903e+01 5.96488e+01 -9.06348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48529e+04 -1.53402e+04 -1.25368e+05 3.10039e+04 -9.43637e+04 Temperature Pressure (bar) Constr. rmsd 2.96567e+02 -3.71215e+01 1.89334e-04 DD step 27777499 load imb.: force 16.8% Step Time Lambda 27777500 555550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29269e+03 1.23759e+04 2.60481e+01 4.92014e+01 -9.14058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47199e+04 -1.53492e+04 -1.25731e+05 3.12632e+04 -9.44678e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 -5.24242e+01 1.89695e-04 DD step 27777999 load imb.: force 20.5% Step Time Lambda 27778000 555560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05667e+03 1.22477e+04 3.38809e+01 3.86056e+01 -9.12057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44716e+04 -1.51212e+04 -1.25422e+05 3.16136e+04 -9.38080e+04 Temperature Pressure (bar) Constr. rmsd 3.02400e+02 -2.40567e+01 2.03333e-04 DD step 27778499 load imb.: force 18.2% Step Time Lambda 27778500 555570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11942e+03 1.22346e+04 3.31932e+01 4.12090e+01 -9.08475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50583e+04 -1.53196e+04 -1.25797e+05 3.07980e+04 -9.49991e+04 Temperature Pressure (bar) Constr. rmsd 2.94598e+02 4.48273e+01 1.92732e-04 DD step 27778999 load imb.: force 23.0% Step Time Lambda 27779000 555580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38039e+03 1.22642e+04 3.88390e+01 7.40737e+01 -9.14845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49661e+04 -1.53803e+04 -1.26073e+05 3.12718e+04 -9.48016e+04 Temperature Pressure (bar) Constr. rmsd 2.99130e+02 -2.37792e+00 2.02329e-04 DD step 27779499 load imb.: force 17.7% Step Time Lambda 27779500 555590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14822e+03 1.22617e+04 4.76589e+01 5.71744e+01 -9.08553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54535e+04 -1.53913e+04 -1.26185e+05 3.16464e+04 -9.45391e+04 Temperature Pressure (bar) Constr. rmsd 3.02713e+02 7.36224e+01 1.94270e-04 DD step 27779999 load imb.: force 24.4% Step Time Lambda 27780000 555600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21155e+03 1.22385e+04 1.86095e+01 6.59630e+01 -9.10841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46647e+04 -1.53575e+04 -1.25572e+05 3.14367e+04 -9.41350e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 -2.40746e+01 1.97780e-04 DD step 27780499 load imb.: force 20.4% Step Time Lambda 27780500 555610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02284e+03 1.21790e+04 2.85653e+01 7.19301e+01 -9.16324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45224e+04 -1.52321e+04 -1.26084e+05 3.17755e+04 -9.43089e+04 Temperature Pressure (bar) Constr. rmsd 3.03948e+02 2.56023e+01 1.95643e-04 DD step 27780999 load imb.: force 22.1% Step Time Lambda 27781000 555620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93360e+03 1.19415e+04 3.12431e+01 5.25798e+01 -9.12937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40904e+04 -1.51104e+04 -1.25536e+05 3.13235e+04 -9.42121e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 7.27110e+01 1.88864e-04 DD step 27781499 load imb.: force 20.1% Step Time Lambda 27781500 555630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16212e+03 1.22331e+04 2.05871e+01 7.10608e+01 -9.09998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46877e+04 -1.52543e+04 -1.25455e+05 3.12094e+04 -9.42454e+04 Temperature Pressure (bar) Constr. rmsd 2.98533e+02 -8.35057e+00 1.99785e-04 DD step 27781999 load imb.: force 20.2% Step Time Lambda 27782000 555640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15560e+03 1.23696e+04 2.35174e+01 7.73849e+01 -9.20823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46368e+04 -1.52133e+04 -1.26306e+05 3.13195e+04 -9.49869e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 -8.01109e+01 1.98237e-04 DD step 27782499 load imb.: force 20.2% Step Time Lambda 27782500 555650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22430e+03 1.20029e+04 2.93623e+01 4.80109e+01 -9.11693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42199e+04 -1.51444e+04 -1.25229e+05 3.12918e+04 -9.39373e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 -3.56181e+01 1.99694e-04 DD step 27782999 load imb.: force 19.3% Step Time Lambda 27783000 555660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32178e+03 1.21221e+04 3.38700e+01 5.83096e+01 -9.15172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49583e+04 -1.53082e+04 -1.26248e+05 3.14734e+04 -9.47744e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 6.26230e-01 1.96860e-04 DD step 27783499 load imb.: force 20.2% Step Time Lambda 27783500 555670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06258e+03 1.22457e+04 2.64500e+01 7.05438e+01 -9.17911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50527e+04 -1.53490e+04 -1.26788e+05 3.11898e+04 -9.55978e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 2.29064e+01 1.87369e-04 DD step 27783999 load imb.: force 20.6% Step Time Lambda 27784000 555680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98245e+03 1.21598e+04 2.19751e+01 6.27566e+01 -9.10457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47105e+04 -1.50780e+04 -1.25607e+05 3.10475e+04 -9.45597e+04 Temperature Pressure (bar) Constr. rmsd 2.96985e+02 -8.62591e+01 1.89193e-04 DD step 27784499 load imb.: force 22.1% Step Time Lambda 27784500 555690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17357e+03 1.22587e+04 2.83579e+01 5.50441e+01 -9.18465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43774e+04 -1.52777e+04 -1.25986e+05 3.09012e+04 -9.50848e+04 Temperature Pressure (bar) Constr. rmsd 2.95585e+02 -8.86553e+01 1.86210e-04 DD step 27784999 load imb.: force 19.7% Step Time Lambda 27785000 555700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07523e+03 1.20861e+04 3.27030e+01 4.04094e+01 -9.16665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42374e+04 -1.52553e+04 -1.25925e+05 3.13712e+04 -9.45536e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 -1.37374e+00 2.06219e-04 DD step 27785499 load imb.: force 18.4% Step Time Lambda 27785500 555710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20275e+03 1.21696e+04 3.36383e+01 6.65291e+01 -9.15330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41654e+04 -1.52065e+04 -1.25432e+05 3.16385e+04 -9.37938e+04 Temperature Pressure (bar) Constr. rmsd 3.02638e+02 -3.56081e+01 2.03443e-04 DD step 27785999 load imb.: force 20.2% Step Time Lambda 27786000 555720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08384e+03 1.22649e+04 3.52503e+01 7.36983e+01 -9.05243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48303e+04 -1.52580e+04 -1.25155e+05 3.09304e+04 -9.42245e+04 Temperature Pressure (bar) Constr. rmsd 2.95864e+02 5.15032e-01 1.95221e-04 DD step 27786499 load imb.: force 18.1% Step Time Lambda 27786500 555730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03889e+03 1.21539e+04 2.75802e+01 6.27417e+01 -9.17326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51557e+04 -1.51735e+04 -1.26779e+05 3.11045e+04 -9.56743e+04 Temperature Pressure (bar) Constr. rmsd 2.97530e+02 -2.47683e+01 1.96475e-04 DD step 27786999 load imb.: force 20.4% Step Time Lambda 27787000 555740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90556e+03 1.23616e+04 2.73792e+01 5.24069e+01 -9.13154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53120e+04 -1.51770e+04 -1.26457e+05 3.12952e+04 -9.51622e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 6.81058e+00 2.03077e-04 DD step 27787499 load imb.: force 19.1% Step Time Lambda 27787500 555750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12871e+03 1.22054e+04 4.59562e+01 6.80345e+01 -9.19143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45156e+04 -1.53151e+04 -1.26297e+05 3.09799e+04 -9.53170e+04 Temperature Pressure (bar) Constr. rmsd 2.96338e+02 8.16114e+00 1.89945e-04 DD step 27787999 load imb.: force 19.7% Step Time Lambda 27788000 555760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03671e+03 1.20674e+04 2.04459e+01 7.66207e+01 -9.14385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41132e+04 -1.51034e+04 -1.25454e+05 3.14623e+04 -9.39917e+04 Temperature Pressure (bar) Constr. rmsd 3.00952e+02 -8.46971e+01 1.97756e-04 DD step 27788499 load imb.: force 20.1% Step Time Lambda 27788500 555770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09470e+03 1.20489e+04 2.39592e+01 4.35524e+01 -9.13347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43342e+04 -1.52793e+04 -1.25737e+05 3.19115e+04 -9.38256e+04 Temperature Pressure (bar) Constr. rmsd 3.05249e+02 -4.33513e+01 1.95741e-04 DD step 27788999 load imb.: force 24.5% Step Time Lambda 27789000 555780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09004e+03 1.24467e+04 2.24993e+01 7.97318e+01 -9.11782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50500e+04 -1.54918e+04 -1.26081e+05 3.16514e+04 -9.44296e+04 Temperature Pressure (bar) Constr. rmsd 3.02761e+02 4.65948e+01 1.91962e-04 DD step 27789499 load imb.: force 20.3% Step Time Lambda 27789500 555790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19353e+03 1.21903e+04 3.66423e+01 6.78771e+01 -9.12473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42255e+04 -1.52496e+04 -1.25234e+05 3.14211e+04 -9.38129e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 2.48148e+01 2.04636e-04 DD step 27789999 load imb.: force 23.3% Step Time Lambda 27790000 555800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12017e+03 1.22559e+04 3.32194e+01 8.09453e+01 -9.13350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45596e+04 -1.52261e+04 -1.25631e+05 3.15268e+04 -9.41038e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 7.54543e+01 1.98349e-04 DD step 27790499 load imb.: force 20.4% Step Time Lambda 27790500 555810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15497e+03 1.23705e+04 2.62601e+01 6.11234e+01 -9.10583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47747e+04 -1.52554e+04 -1.25476e+05 3.18312e+04 -9.36444e+04 Temperature Pressure (bar) Constr. rmsd 3.04481e+02 -1.10882e+02 1.99763e-04 DD step 27790999 load imb.: force 24.0% Step Time Lambda 27791000 555820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15824e+03 1.20657e+04 2.84039e+01 3.61955e+01 -9.11184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42622e+04 -1.49954e+04 -1.25087e+05 3.08806e+04 -9.42069e+04 Temperature Pressure (bar) Constr. rmsd 2.95388e+02 -3.51599e+01 2.00329e-04 DD step 27791499 load imb.: force 21.8% Step Time Lambda 27791500 555830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01235e+03 1.23979e+04 1.26993e+01 9.18396e+01 -9.11863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52655e+04 -1.54526e+04 -1.26390e+05 3.10674e+04 -9.53222e+04 Temperature Pressure (bar) Constr. rmsd 2.97175e+02 6.12096e-01 2.07570e-04 DD step 27791999 load imb.: force 21.4% Step Time Lambda 27792000 555840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18993e+03 1.22074e+04 2.19387e+01 6.48748e+01 -9.10797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47705e+04 -1.51602e+04 -1.25526e+05 3.13697e+04 -9.41565e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 -2.71513e+00 1.95212e-04 DD step 27792499 load imb.: force 22.0% Step Time Lambda 27792500 555850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09875e+03 1.24212e+04 2.96426e+01 7.11649e+01 -9.15261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50760e+04 -1.53983e+04 -1.26380e+05 3.08196e+04 -9.55601e+04 Temperature Pressure (bar) Constr. rmsd 2.94804e+02 -9.72051e+00 1.89242e-04 DD step 27792999 load imb.: force 22.4% Step Time Lambda 27793000 555860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99377e+03 1.21612e+04 2.71937e+01 6.20468e+01 -9.13625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46982e+04 -1.51781e+04 -1.25995e+05 3.06888e+04 -9.53059e+04 Temperature Pressure (bar) Constr. rmsd 2.93553e+02 -4.48738e+01 1.90751e-04 DD step 27793499 load imb.: force 22.0% Step Time Lambda 27793500 555870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95641e+03 1.20994e+04 2.66074e+01 7.12247e+01 -9.12101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50724e+04 -1.51752e+04 -1.26304e+05 3.17898e+04 -9.45143e+04 Temperature Pressure (bar) Constr. rmsd 3.04085e+02 1.88026e+01 1.92071e-04 DD step 27793999 load imb.: force 17.7% Step Time Lambda 27794000 555880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27151e+03 1.20518e+04 3.07188e+01 6.54803e+01 -9.11716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46068e+04 -1.53299e+04 -1.25689e+05 3.15145e+04 -9.41742e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 1.08799e+02 1.92201e-04 DD step 27794499 load imb.: force 20.3% Step Time Lambda 27794500 555890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29915e+03 1.19831e+04 2.44070e+01 6.75360e+01 -9.11696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46254e+04 -1.52248e+04 -1.25646e+05 3.17364e+04 -9.39093e+04 Temperature Pressure (bar) Constr. rmsd 3.03574e+02 -5.07431e+01 2.00503e-04 DD step 27794999 load imb.: force 18.5% Step Time Lambda 27795000 555900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20251e+03 1.20817e+04 3.43738e+01 6.90608e+01 -9.15167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39441e+04 -1.50523e+04 -1.25126e+05 3.14368e+04 -9.36887e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 1.76428e+01 2.04443e-04 DD step 27795499 load imb.: force 21.3% Step Time Lambda 27795500 555910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99520e+03 1.22807e+04 2.75030e+01 4.02685e+01 -9.12202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49859e+04 -1.51479e+04 -1.26010e+05 3.16334e+04 -9.43770e+04 Temperature Pressure (bar) Constr. rmsd 3.02588e+02 2.69700e+01 2.08405e-04 DD step 27795999 load imb.: force 20.1% Step Time Lambda 27796000 555920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96892e+03 1.20730e+04 2.39554e+01 5.88963e+01 -9.13033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39949e+04 -1.51555e+04 -1.25329e+05 3.18704e+04 -9.34586e+04 Temperature Pressure (bar) Constr. rmsd 3.04856e+02 -3.18813e+01 1.92296e-04 DD step 27796499 load imb.: force 18.3% Step Time Lambda 27796500 555930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87385e+03 1.21825e+04 1.66535e+01 5.65956e+01 -9.14458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42528e+04 -1.51805e+04 -1.25749e+05 3.18356e+04 -9.39139e+04 Temperature Pressure (bar) Constr. rmsd 3.04523e+02 4.81948e+01 1.99506e-04 DD step 27796999 load imb.: force 20.6% Step Time Lambda 27797000 555940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01644e+03 1.23098e+04 1.82258e+01 3.86571e+01 -9.12254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49209e+04 -1.52715e+04 -1.26035e+05 3.14647e+04 -9.45700e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 -6.66070e+01 2.03226e-04 DD step 27797499 load imb.: force 20.5% Step Time Lambda 27797500 555950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83243e+03 1.22829e+04 2.99701e+01 6.09034e+01 -9.13399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46809e+04 -1.52421e+04 -1.26057e+05 3.10682e+04 -9.49885e+04 Temperature Pressure (bar) Constr. rmsd 2.97183e+02 -7.73271e+00 1.84150e-04 DD step 27797999 load imb.: force 21.2% Step Time Lambda 27798000 555960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83337e+03 1.21236e+04 3.92297e+01 6.16200e+01 -9.08188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47308e+04 -1.51543e+04 -1.25646e+05 3.16935e+04 -9.39525e+04 Temperature Pressure (bar) Constr. rmsd 3.03164e+02 -7.87552e+01 1.94245e-04 DD step 27798499 load imb.: force 17.9% Step Time Lambda 27798500 555970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95439e+03 1.24358e+04 3.00730e+01 5.27554e+01 -9.13456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46384e+04 -1.53003e+04 -1.25811e+05 3.16119e+04 -9.41993e+04 Temperature Pressure (bar) Constr. rmsd 3.02383e+02 -2.69939e+01 2.07541e-04 DD step 27798999 load imb.: force 18.6% Step Time Lambda 27799000 555980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97475e+03 1.22209e+04 2.47583e+01 6.17700e+01 -9.11822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46401e+04 -1.52319e+04 -1.25772e+05 3.15063e+04 -9.42657e+04 Temperature Pressure (bar) Constr. rmsd 3.01373e+02 -4.51995e+01 1.99850e-04 DD step 27799499 load imb.: force 19.8% Step Time Lambda 27799500 555990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18264e+03 1.22749e+04 3.15512e+01 6.17699e+01 -9.14934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47404e+04 -1.52085e+04 -1.25891e+05 3.11956e+04 -9.46959e+04 Temperature Pressure (bar) Constr. rmsd 2.98401e+02 4.97466e+01 1.90448e-04 DD step 27799999 load imb.: force 18.7% Step Time Lambda 27800000 556000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08266e+03 1.21642e+04 3.53323e+01 8.44048e+01 -9.15885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50983e+04 -1.52164e+04 -1.26537e+05 3.08645e+04 -9.56721e+04 Temperature Pressure (bar) Constr. rmsd 2.95234e+02 -8.61119e+01 1.87299e-04 DD step 27800499 load imb.: force 23.8% Step Time Lambda 27800500 556010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95301e+03 1.21841e+04 3.21861e+01 7.80848e+01 -9.08662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51352e+04 -1.51954e+04 -1.25949e+05 3.12451e+04 -9.47043e+04 Temperature Pressure (bar) Constr. rmsd 2.98874e+02 -2.23469e+01 2.05628e-04 DD step 27800999 load imb.: force 21.8% Step Time Lambda 27801000 556020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02799e+03 1.22681e+04 4.26114e+01 6.38017e+01 -9.13952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51305e+04 -1.52835e+04 -1.26407e+05 3.13189e+04 -9.50878e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 4.15634e+00 1.91093e-04 DD step 27801499 load imb.: force 21.8% Step Time Lambda 27801500 556030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12695e+03 1.23559e+04 2.84207e+01 5.52923e+01 -9.09333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49485e+04 -1.53982e+04 -1.25713e+05 3.16210e+04 -9.40924e+04 Temperature Pressure (bar) Constr. rmsd 3.02470e+02 -7.97336e+01 1.91720e-04 DD step 27801999 load imb.: force 21.0% Step Time Lambda 27802000 556040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03444e+03 1.23940e+04 4.02394e+01 6.75760e+01 -9.02077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49739e+04 -1.51771e+04 -1.24822e+05 3.15357e+04 -9.32868e+04 Temperature Pressure (bar) Constr. rmsd 3.01654e+02 1.36673e+02 2.08542e-04 DD step 27802499 load imb.: force 19.5% Step Time Lambda 27802500 556050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11348e+03 1.22949e+04 4.02810e+01 6.33410e+01 -9.15906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47746e+04 -1.54012e+04 -1.26254e+05 3.10311e+04 -9.52232e+04 Temperature Pressure (bar) Constr. rmsd 2.96828e+02 -3.43226e+01 1.90684e-04 DD step 27802999 load imb.: force 17.5% Step Time Lambda 27803000 556060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16355e+03 1.21358e+04 2.94159e+01 7.03301e+01 -9.11335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44804e+04 -1.52506e+04 -1.25465e+05 3.11933e+04 -9.42722e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 1.99224e+01 1.88354e-04 DD step 27803499 load imb.: force 19.3% Step Time Lambda 27803500 556070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07734e+03 1.22669e+04 2.78039e+01 6.11928e+01 -9.07165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53067e+04 -1.53106e+04 -1.25901e+05 3.14749e+04 -9.44256e+04 Temperature Pressure (bar) Constr. rmsd 3.01073e+02 1.28877e+02 2.15739e-04 DD step 27803999 load imb.: force 17.9% Step Time Lambda 27804000 556080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24793e+03 1.23512e+04 2.88857e+01 4.20146e+01 -9.09868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44358e+04 -1.53225e+04 -1.25075e+05 3.13059e+04 -9.37691e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 -5.41724e+01 2.03016e-04 DD step 27804499 load imb.: force 19.5% Step Time Lambda 27804500 556090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14675e+03 1.23188e+04 4.21097e+01 6.83250e+01 -9.06196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50629e+04 -1.53321e+04 -1.25439e+05 3.14164e+04 -9.40221e+04 Temperature Pressure (bar) Constr. rmsd 3.00514e+02 4.24501e+01 1.97691e-04 DD step 27804999 load imb.: force 20.2% Step Time Lambda 27805000 556100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98124e+03 1.22426e+04 2.34206e+01 5.99622e+01 -9.11269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43424e+04 -1.52396e+04 -1.25402e+05 3.13706e+04 -9.40312e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 3.15643e+01 1.96003e-04 DD step 27805499 load imb.: force 17.2% Step Time Lambda 27805500 556110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00717e+03 1.20605e+04 2.62760e+01 7.75468e+01 -9.11226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44410e+04 -1.52054e+04 -1.25597e+05 3.15852e+04 -9.40122e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 2.62230e+01 1.94823e-04 DD step 27805999 load imb.: force 18.0% Step Time Lambda 27806000 556120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04670e+03 1.20776e+04 2.60904e+01 6.97293e+01 -9.16039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40677e+04 -1.51140e+04 -1.25566e+05 3.16284e+04 -9.39371e+04 Temperature Pressure (bar) Constr. rmsd 3.02541e+02 -4.84999e+00 2.00821e-04 DD step 27806499 load imb.: force 23.0% Step Time Lambda 27806500 556130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08484e+03 1.22258e+04 1.49853e+01 6.41735e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47690e+04 -1.52636e+04 -1.25910e+05 3.11073e+04 -9.48027e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 9.18317e+00 1.91565e-04 DD step 27806999 load imb.: force 22.7% Step Time Lambda 27807000 556140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92244e+03 1.22254e+04 2.73030e+01 7.34900e+01 -9.09154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43992e+04 -1.52641e+04 -1.25330e+05 3.12112e+04 -9.41188e+04 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 5.65668e+00 1.96976e-04 DD step 27807499 load imb.: force 17.4% Step Time Lambda 27807500 556150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83646e+03 1.21829e+04 1.71679e+01 6.43613e+01 -9.08697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50048e+04 -1.51845e+04 -1.25958e+05 3.16493e+04 -9.43087e+04 Temperature Pressure (bar) Constr. rmsd 3.02741e+02 5.38820e+01 1.91467e-04 DD step 27807999 load imb.: force 17.2% Step Time Lambda 27808000 556160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94516e+03 1.25140e+04 1.80807e+01 5.69030e+01 -9.06486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53924e+04 -1.53960e+04 -1.25903e+05 3.08602e+04 -9.50427e+04 Temperature Pressure (bar) Constr. rmsd 2.95193e+02 6.63134e+01 2.00048e-04 DD step 27808499 load imb.: force 19.3% Step Time Lambda 27808500 556170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93855e+03 1.23201e+04 1.93485e+01 6.64281e+01 -9.08108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46633e+04 -1.51974e+04 -1.25327e+05 3.16788e+04 -9.36483e+04 Temperature Pressure (bar) Constr. rmsd 3.03023e+02 5.07248e+01 2.15461e-04 DD step 27808999 load imb.: force 18.8% Step Time Lambda 27809000 556180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17322e+03 1.23598e+04 1.69810e+01 5.49588e+01 -9.10579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47673e+04 -1.53076e+04 -1.25528e+05 3.11668e+04 -9.43610e+04 Temperature Pressure (bar) Constr. rmsd 2.98126e+02 3.71248e+01 1.93103e-04 DD step 27809499 load imb.: force 23.7% Step Time Lambda 27809500 556190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99592e+03 1.23177e+04 2.48544e+01 7.62017e+01 -9.07094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50845e+04 -1.53550e+04 -1.25734e+05 3.13003e+04 -9.44340e+04 Temperature Pressure (bar) Constr. rmsd 2.99403e+02 3.35136e+01 1.98990e-04 DD step 27809999 load imb.: force 19.7% Step Time Lambda 27810000 556200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05428e+03 1.23145e+04 3.51474e+01 5.29072e+01 -9.11089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47574e+04 -1.52027e+04 -1.25612e+05 3.16499e+04 -9.39622e+04 Temperature Pressure (bar) Constr. rmsd 3.02746e+02 1.42061e+02 2.00950e-04 DD step 27810499 load imb.: force 22.3% Step Time Lambda 27810500 556210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10898e+03 1.24670e+04 3.12469e+01 6.71521e+01 -9.10465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49933e+04 -1.53749e+04 -1.25740e+05 3.14305e+04 -9.43098e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 -1.78133e+01 2.14023e-04 DD step 27810999 load imb.: force 18.4% Step Time Lambda 27811000 556220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09592e+03 1.22964e+04 4.23618e+01 6.03204e+01 -9.10054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47825e+04 -1.53371e+04 -1.25630e+05 3.12943e+04 -9.43358e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 -3.04618e+01 2.00696e-04 DD step 27811499 load imb.: force 20.5% Step Time Lambda 27811500 556230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04511e+03 1.23531e+04 2.80786e+01 8.28567e+01 -9.10133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50002e+04 -1.53424e+04 -1.25847e+05 3.12089e+04 -9.46379e+04 Temperature Pressure (bar) Constr. rmsd 2.98528e+02 6.04888e+00 1.92415e-04 DD step 27811999 load imb.: force 20.4% Step Time Lambda 27812000 556240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99170e+03 1.21566e+04 2.73870e+01 6.98746e+01 -9.09582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46738e+04 -1.51860e+04 -1.25572e+05 3.17807e+04 -9.37917e+04 Temperature Pressure (bar) Constr. rmsd 3.03998e+02 -8.23146e+00 2.03432e-04 DD step 27812499 load imb.: force 21.9% Step Time Lambda 27812500 556250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17986e+03 1.23385e+04 3.56908e+01 6.34880e+01 -9.12252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47808e+04 -1.52969e+04 -1.25685e+05 3.15121e+04 -9.41732e+04 Temperature Pressure (bar) Constr. rmsd 3.01429e+02 -2.99470e+01 1.91783e-04 DD step 27812999 load imb.: force 19.7% Step Time Lambda 27813000 556260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03443e+03 1.24657e+04 3.16922e+01 5.07049e+01 -9.15610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43144e+04 -1.52186e+04 -1.25511e+05 3.17097e+04 -9.38018e+04 Temperature Pressure (bar) Constr. rmsd 3.03318e+02 -1.95383e+01 2.05147e-04 DD step 27813499 load imb.: force 20.1% Step Time Lambda 27813500 556270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98269e+03 1.22815e+04 3.12643e+01 5.39443e+01 -9.11133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47861e+04 -1.52125e+04 -1.25762e+05 3.14263e+04 -9.43361e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -8.12521e+01 1.92299e-04 DD step 27813999 load imb.: force 18.9% Step Time Lambda 27814000 556280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91457e+03 1.25823e+04 3.19331e+01 5.38482e+01 -9.10265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54963e+04 -1.55733e+04 -1.26513e+05 3.12249e+04 -9.52886e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 -2.96665e+01 1.94226e-04 DD step 27814499 load imb.: force 20.7% Step Time Lambda 27814500 556290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96990e+03 1.25281e+04 3.01836e+01 5.85019e+01 -9.11776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51507e+04 -1.52444e+04 -1.25986e+05 3.11441e+04 -9.48420e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 -5.98489e+01 1.97421e-04 DD step 27814999 load imb.: force 19.9% Step Time Lambda 27815000 556300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98307e+03 1.22758e+04 2.84358e+01 5.97987e+01 -9.11495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52796e+04 -1.54177e+04 -1.26500e+05 3.16587e+04 -9.48411e+04 Temperature Pressure (bar) Constr. rmsd 3.02831e+02 -7.77925e+01 2.08523e-04 DD step 27815499 load imb.: force 18.1% Step Time Lambda 27815500 556310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18091e+03 1.23373e+04 2.92582e+01 5.96519e+01 -9.11229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50290e+04 -1.54400e+04 -1.25985e+05 3.14084e+04 -9.45764e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 3.86520e+01 2.09901e-04 DD step 27815999 load imb.: force 19.3% Step Time Lambda 27816000 556320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12381e+03 1.24853e+04 3.66681e+01 6.96046e+01 -9.12112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52676e+04 -1.54358e+04 -1.26199e+05 3.14488e+04 -9.47504e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 -2.78432e+01 2.01473e-04 DD step 27816499 load imb.: force 19.0% Step Time Lambda 27816500 556330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24324e+03 1.22664e+04 1.83947e+01 3.89523e+01 -9.13236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46564e+04 -1.52762e+04 -1.25689e+05 3.11130e+04 -9.45762e+04 Temperature Pressure (bar) Constr. rmsd 2.97611e+02 -5.55381e+01 2.03372e-04 DD step 27816999 load imb.: force 20.2% Step Time Lambda 27817000 556340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04766e+03 1.24763e+04 2.26823e+01 6.22827e+01 -9.11433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53777e+04 -1.53815e+04 -1.26294e+05 3.10248e+04 -9.52688e+04 Temperature Pressure (bar) Constr. rmsd 2.96768e+02 5.73944e+01 2.00110e-04 DD step 27817499 load imb.: force 19.1% Step Time Lambda 27817500 556350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03346e+03 1.22774e+04 2.55872e+01 9.16264e+01 -9.09311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47427e+04 -1.52373e+04 -1.25483e+05 3.16229e+04 -9.38601e+04 Temperature Pressure (bar) Constr. rmsd 3.02488e+02 5.06139e+01 1.92856e-04 DD step 27817999 load imb.: force 19.3% Step Time Lambda 27818000 556360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06226e+03 1.21951e+04 1.99400e+01 5.50546e+01 -9.09782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45816e+04 -1.51635e+04 -1.25391e+05 3.12465e+04 -9.41443e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 2.28860e+01 2.00566e-04 DD step 27818499 load imb.: force 21.9% Step Time Lambda 27818500 556370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21084e+03 1.21799e+04 1.78200e+01 5.08053e+01 -9.12023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52030e+04 -1.53855e+04 -1.26331e+05 3.09335e+04 -9.53980e+04 Temperature Pressure (bar) Constr. rmsd 2.95894e+02 -5.52426e+01 1.85312e-04 DD step 27818999 load imb.: force 23.6% Step Time Lambda 27819000 556380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26958e+03 1.23938e+04 1.35988e+01 7.70901e+01 -9.08544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49874e+04 -1.53052e+04 -1.25393e+05 3.14445e+04 -9.39484e+04 Temperature Pressure (bar) Constr. rmsd 3.00782e+02 3.80831e+01 1.88675e-04 DD step 27819499 load imb.: force 19.3% Step Time Lambda 27819500 556390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02967e+03 1.22475e+04 4.32982e+01 5.02307e+01 -9.12655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51615e+04 -1.52449e+04 -1.26301e+05 3.16253e+04 -9.46759e+04 Temperature Pressure (bar) Constr. rmsd 3.02512e+02 5.08030e+01 2.04666e-04 DD step 27819999 load imb.: force 21.4% Step Time Lambda 27820000 556400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07737e+03 1.22504e+04 2.62321e+01 3.25824e+01 -9.11878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47536e+04 -1.52100e+04 -1.25765e+05 3.09831e+04 -9.47816e+04 Temperature Pressure (bar) Constr. rmsd 2.96369e+02 9.81141e+01 2.03224e-04 DD step 27820499 load imb.: force 18.5% Step Time Lambda 27820500 556410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96744e+03 1.24071e+04 1.90909e+01 5.28432e+01 -9.14087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52193e+04 -1.54272e+04 -1.26609e+05 3.16742e+04 -9.49344e+04 Temperature Pressure (bar) Constr. rmsd 3.02979e+02 8.94206e+01 1.95420e-04 DD step 27820999 load imb.: force 22.1% Step Time Lambda 27821000 556420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99835e+03 1.21291e+04 1.76008e+01 7.56380e+01 -9.08762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46702e+04 -1.50940e+04 -1.25420e+05 3.13857e+04 -9.40340e+04 Temperature Pressure (bar) Constr. rmsd 3.00220e+02 -1.42139e+01 1.86623e-04 DD step 27821499 load imb.: force 18.7% Step Time Lambda 27821500 556430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01587e+03 1.23356e+04 2.66141e+01 7.39032e+01 -9.08115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49733e+04 -1.52817e+04 -1.25614e+05 3.13169e+04 -9.42975e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 2.98639e+01 1.88329e-04 DD step 27821999 load imb.: force 21.1% Step Time Lambda 27822000 556440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38524e+03 1.23991e+04 2.48300e+01 6.26951e+01 -9.15313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50455e+04 -1.54710e+04 -1.26176e+05 3.14514e+04 -9.47245e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 -5.56055e+01 1.98290e-04 DD step 27822499 load imb.: force 19.8% Step Time Lambda 27822500 556450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99067e+03 1.24001e+04 5.28589e+01 3.66229e+01 -9.16376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48046e+04 -1.52533e+04 -1.26215e+05 3.12729e+04 -9.49423e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 1.86540e+01 1.99793e-04 DD step 27822999 load imb.: force 19.0% Step Time Lambda 27823000 556460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16094e+03 1.23848e+04 3.26550e+01 7.65574e+01 -9.15203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51191e+04 -1.53389e+04 -1.26323e+05 3.13906e+04 -9.49328e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 6.28482e+01 1.97300e-04 DD step 27823499 load imb.: force 19.2% Step Time Lambda 27823500 556470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98126e+03 1.23057e+04 3.21852e+01 4.46659e+01 -9.09323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51456e+04 -1.52575e+04 -1.25972e+05 3.15089e+04 -9.44627e+04 Temperature Pressure (bar) Constr. rmsd 3.01398e+02 -2.37462e+01 2.00058e-04 DD step 27823999 load imb.: force 20.6% Step Time Lambda 27824000 556480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05678e+03 1.22774e+04 4.14896e+01 5.59650e+01 -9.12917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48600e+04 -1.53125e+04 -1.26033e+05 3.15269e+04 -9.45057e+04 Temperature Pressure (bar) Constr. rmsd 3.01570e+02 -2.41047e+01 2.00031e-04 DD step 27824499 load imb.: force 16.7% Step Time Lambda 27824500 556490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11271e+03 1.22023e+04 3.27472e+01 4.39862e+01 -9.12655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49194e+04 -1.53449e+04 -1.26138e+05 3.14216e+04 -9.47163e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 -2.79068e+01 1.96350e-04 DD step 27824999 load imb.: force 20.3% Step Time Lambda 27825000 556500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18055e+03 1.20819e+04 3.25859e+01 7.96319e+01 -9.16496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41975e+04 -1.51313e+04 -1.25604e+05 3.12850e+04 -9.43188e+04 Temperature Pressure (bar) Constr. rmsd 2.99256e+02 7.10308e+00 2.01024e-04 DD step 27825499 load imb.: force 21.3% Step Time Lambda 27825500 556510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11663e+03 1.21128e+04 3.23201e+01 7.77908e+01 -9.11238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45390e+04 -1.52710e+04 -1.25594e+05 3.11620e+04 -9.44323e+04 Temperature Pressure (bar) Constr. rmsd 2.98080e+02 -9.06499e+01 1.87628e-04 DD step 27825999 load imb.: force 23.0% Step Time Lambda 27826000 556520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15155e+03 1.24981e+04 2.51424e+01 4.80173e+01 -9.11817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50789e+04 -1.53650e+04 -1.25903e+05 3.13774e+04 -9.45255e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 -3.09617e+01 2.05189e-04 DD step 27826499 load imb.: force 18.3% Step Time Lambda 27826500 556530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99795e+03 1.22711e+04 3.75159e+01 4.56764e+01 -9.16982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52141e+04 -1.50869e+04 -1.26647e+05 3.09123e+04 -9.57347e+04 Temperature Pressure (bar) Constr. rmsd 2.95692e+02 2.18296e+01 1.83657e-04 DD step 27826999 load imb.: force 17.1% Step Time Lambda 27827000 556540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98227e+03 1.22738e+04 2.08848e+01 6.10697e+01 -9.16787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.52253e+04 -1.25982e+05 3.19652e+04 -9.40165e+04 Temperature Pressure (bar) Constr. rmsd 3.05762e+02 1.26362e+00 1.90547e-04 DD step 27827499 load imb.: force 18.8% Step Time Lambda 27827500 556550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99060e+03 1.22451e+04 4.41117e+01 6.42845e+01 -9.06997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42997e+04 -1.50429e+04 -1.24698e+05 3.15743e+04 -9.31239e+04 Temperature Pressure (bar) Constr. rmsd 3.02023e+02 -6.36691e+00 2.07764e-04 DD step 27827999 load imb.: force 18.9% Step Time Lambda 27828000 556560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04517e+03 1.23817e+04 3.09786e+01 4.95030e+01 -9.12084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49667e+04 -1.52805e+04 -1.25948e+05 3.17057e+04 -9.42425e+04 Temperature Pressure (bar) Constr. rmsd 3.03281e+02 1.07604e+02 1.97722e-04 DD step 27828499 load imb.: force 19.7% Step Time Lambda 27828500 556570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93006e+03 1.21985e+04 3.12280e+01 6.13383e+01 -9.09919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55050e+04 -1.52336e+04 -1.26509e+05 3.15509e+04 -9.49584e+04 Temperature Pressure (bar) Constr. rmsd 3.01800e+02 8.52435e+01 2.00720e-04 DD step 27828999 load imb.: force 20.9% Step Time Lambda 27829000 556580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02839e+03 1.22246e+04 1.91308e+01 6.00000e+01 -9.09779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.52519e+04 -1.25677e+05 3.13447e+04 -9.43325e+04 Temperature Pressure (bar) Constr. rmsd 2.99827e+02 2.65062e+01 2.04309e-04 DD step 27829499 load imb.: force 23.4% Step Time Lambda 27829500 556590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01547e+03 1.24738e+04 3.17051e+01 6.49116e+01 -9.18351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55523e+04 -1.54345e+04 -1.27236e+05 3.10844e+04 -9.61515e+04 Temperature Pressure (bar) Constr. rmsd 2.97338e+02 -3.57116e+01 2.01079e-04 DD step 27829999 load imb.: force 19.8% Step Time Lambda 27830000 556600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07999e+03 1.22043e+04 1.58366e+01 7.16044e+01 -9.13930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46088e+04 -1.52238e+04 -1.25854e+05 3.13631e+04 -9.44907e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 7.22887e+01 1.98718e-04 DD step 27830499 load imb.: force 22.6% Step Time Lambda 27830500 556610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05389e+03 1.23194e+04 3.53252e+01 5.74494e+01 -9.11547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.52926e+04 -1.25873e+05 3.11457e+04 -9.47276e+04 Temperature Pressure (bar) Constr. rmsd 2.97924e+02 -1.62377e+01 1.97409e-04 DD step 27830999 load imb.: force 23.3% Step Time Lambda 27831000 556620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04128e+03 1.20279e+04 3.96085e+01 6.50845e+01 -9.11525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50152e+04 -1.52314e+04 -1.26225e+05 3.14603e+04 -9.47650e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 -4.37000e+01 1.90372e-04 DD step 27831499 load imb.: force 17.9% Step Time Lambda 27831500 556630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14722e+03 1.22783e+04 2.73920e+01 4.96321e+01 -9.13163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52065e+04 -1.52461e+04 -1.26266e+05 3.09414e+04 -9.53250e+04 Temperature Pressure (bar) Constr. rmsd 2.95969e+02 7.29410e+00 1.88506e-04 DD step 27831999 load imb.: force 18.3% Step Time Lambda 27832000 556640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15342e+03 1.22771e+04 2.67380e+01 4.41884e+01 -9.10091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45467e+04 -1.53684e+04 -1.25423e+05 3.12994e+04 -9.41233e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 -7.25636e+01 1.89523e-04 DD step 27832499 load imb.: force 18.6% Step Time Lambda 27832500 556650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02021e+03 1.23035e+04 2.03896e+01 6.22779e+01 -9.18375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48327e+04 -1.52966e+04 -1.26560e+05 3.12978e+04 -9.52626e+04 Temperature Pressure (bar) Constr. rmsd 2.99379e+02 3.82040e+01 1.96890e-04 DD step 27832999 load imb.: force 19.3% Step Time Lambda 27833000 556660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01122e+03 1.20989e+04 1.87599e+01 4.94535e+01 -9.10374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55327e+04 -1.53688e+04 -1.26761e+05 3.14792e+04 -9.52814e+04 Temperature Pressure (bar) Constr. rmsd 3.01114e+02 1.67543e+02 1.98465e-04 DD step 27833499 load imb.: force 18.6% Step Time Lambda 27833500 556670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99202e+03 1.23200e+04 3.60038e+01 5.63247e+01 -9.08811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.52078e+04 -1.25483e+05 3.19662e+04 -9.35172e+04 Temperature Pressure (bar) Constr. rmsd 3.05772e+02 7.79118e+01 2.10916e-04 DD step 27833999 load imb.: force 17.7% Step Time Lambda 27834000 556680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12934e+03 1.22996e+04 3.03102e+01 4.49508e+01 -9.12111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45665e+04 -1.52859e+04 -1.25559e+05 3.13945e+04 -9.41649e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 8.28109e+01 2.01465e-04 DD step 27834499 load imb.: force 19.0% Step Time Lambda 27834500 556690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05155e+03 1.23481e+04 2.99977e+01 5.70123e+01 -9.15457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51317e+04 -1.52900e+04 -1.26481e+05 3.15107e+04 -9.49699e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 -6.47879e+01 1.95011e-04 DD step 27834999 load imb.: force 21.5% Step Time Lambda 27835000 556700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13267e+03 1.22809e+04 1.94321e+01 4.73910e+01 -9.16944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42661e+04 -1.52606e+04 -1.25741e+05 3.13571e+04 -9.43837e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 7.53346e+01 1.90738e-04 DD step 27835499 load imb.: force 20.9% Step Time Lambda 27835500 556710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99604e+03 1.24038e+04 2.79936e+01 4.73247e+01 -9.12776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50834e+04 -1.53126e+04 -1.26199e+05 3.12992e+04 -9.48993e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 3.01582e-01 1.96600e-04 DD step 27835999 load imb.: force 17.5% Step Time Lambda 27836000 556720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15193e+03 1.23113e+04 2.78202e+01 5.63330e+01 -9.14300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44485e+04 -1.53731e+04 -1.25704e+05 3.13158e+04 -9.43884e+04 Temperature Pressure (bar) Constr. rmsd 2.99551e+02 -2.39289e+01 1.93157e-04 DD step 27836499 load imb.: force 19.9% Step Time Lambda 27836500 556730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11565e+03 1.22151e+04 3.74122e+01 4.34337e+01 -9.12987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41818e+04 -1.52030e+04 -1.25272e+05 3.11514e+04 -9.41206e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 -1.29936e+02 2.08969e-04 DD step 27836999 load imb.: force 17.9% Step Time Lambda 27837000 556740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19491e+03 1.21225e+04 4.34822e+01 5.49602e+01 -9.11876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47967e+04 -1.51683e+04 -1.25737e+05 3.13391e+04 -9.43978e+04 Temperature Pressure (bar) Constr. rmsd 2.99774e+02 -3.41569e+01 1.99938e-04 DD step 27837499 load imb.: force 21.5% Step Time Lambda 27837500 556750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95720e+03 1.22551e+04 5.21253e+01 6.01516e+01 -9.13653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51457e+04 -1.53257e+04 -1.26512e+05 3.14497e+04 -9.50624e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 5.19127e+01 1.93265e-04 DD step 27837999 load imb.: force 21.9% Step Time Lambda 27838000 556760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99161e+03 1.23605e+04 3.78595e+01 7.31194e+01 -9.11262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45360e+04 -1.52471e+04 -1.25446e+05 3.15165e+04 -9.39295e+04 Temperature Pressure (bar) Constr. rmsd 3.01471e+02 2.76690e+01 1.89768e-04 DD step 27838499 load imb.: force 20.1% Step Time Lambda 27838500 556770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16250e+03 1.23821e+04 3.67219e+01 5.56933e+01 -9.14126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48769e+04 -1.52948e+04 -1.25947e+05 3.14196e+04 -9.45278e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 6.46721e+01 2.06598e-04 DD step 27838999 load imb.: force 19.3% Step Time Lambda 27839000 556780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03145e+03 1.24223e+04 4.06984e+01 6.88817e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49874e+04 -1.52192e+04 -1.25802e+05 3.14248e+04 -9.43770e+04 Temperature Pressure (bar) Constr. rmsd 3.00593e+02 3.57008e+01 1.98139e-04 DD step 27839499 load imb.: force 25.0% Step Time Lambda 27839500 556790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11389e+03 1.21017e+04 3.16426e+01 5.57452e+01 -9.18806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44215e+04 -1.52336e+04 -1.26233e+05 3.15547e+04 -9.46780e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 -4.36938e+01 1.99303e-04 DD step 27839999 load imb.: force 22.3% Step Time Lambda 27840000 556800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16737e+03 1.25267e+04 2.63631e+01 5.66000e+01 -9.15252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56170e+04 -1.54205e+04 -1.26786e+05 3.14087e+04 -9.53769e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 3.68662e+01 1.93920e-04 DD step 27840499 load imb.: force 21.5% Step Time Lambda 27840500 556810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15894e+03 1.22739e+04 2.12004e+01 8.98212e+01 -9.14100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48821e+04 -1.54040e+04 -1.26152e+05 3.13192e+04 -9.48331e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 -5.05442e+00 1.90625e-04 DD step 27840999 load imb.: force 22.5% Step Time Lambda 27841000 556820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09889e+03 1.21505e+04 3.28857e+01 6.81199e+01 -9.11943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45849e+04 -1.52960e+04 -1.25725e+05 3.08691e+04 -9.48557e+04 Temperature Pressure (bar) Constr. rmsd 2.95278e+02 9.20841e+01 1.82303e-04 DD step 27841499 load imb.: force 19.6% Step Time Lambda 27841500 556830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13210e+03 1.20476e+04 4.20651e+01 5.50811e+01 -9.14000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46666e+04 -1.51937e+04 -1.25983e+05 3.12992e+04 -9.46843e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 1.04466e+02 2.02344e-04 DD step 27841999 load imb.: force 18.8% Step Time Lambda 27842000 556840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96776e+03 1.24533e+04 3.14131e+01 7.61745e+01 -9.14299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51979e+04 -1.51770e+04 -1.26276e+05 3.12123e+04 -9.50638e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 -3.11176e+01 2.00603e-04 DD step 27842499 load imb.: force 16.8% Step Time Lambda 27842500 556850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30817e+03 1.21758e+04 2.67319e+01 6.21170e+01 -9.14788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44614e+04 -1.53283e+04 -1.25696e+05 3.10068e+04 -9.46889e+04 Temperature Pressure (bar) Constr. rmsd 2.96595e+02 3.45015e+01 1.90283e-04 DD step 27842999 load imb.: force 18.7% Step Time Lambda 27843000 556860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06193e+03 1.23063e+04 2.03181e+01 5.17513e+01 -9.11447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48800e+04 -1.53597e+04 -1.25944e+05 3.06738e+04 -9.52702e+04 Temperature Pressure (bar) Constr. rmsd 2.93410e+02 3.14726e+01 1.84248e-04 DD step 27843499 load imb.: force 22.1% Step Time Lambda 27843500 556870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15939e+03 1.20807e+04 1.98872e+01 5.96998e+01 -9.17356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49764e+04 -1.52996e+04 -1.26692e+05 3.15828e+04 -9.51091e+04 Temperature Pressure (bar) Constr. rmsd 3.02105e+02 1.40631e+01 1.92375e-04 DD step 27843999 load imb.: force 22.1% Step Time Lambda 27844000 556880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13338e+03 1.22162e+04 2.85250e+01 6.61637e+01 -9.10997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48062e+04 -1.52668e+04 -1.25728e+05 3.17083e+04 -9.40201e+04 Temperature Pressure (bar) Constr. rmsd 3.03305e+02 8.68351e+00 1.94831e-04 DD step 27844499 load imb.: force 22.0% Step Time Lambda 27844500 556890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19418e+03 1.22230e+04 3.95570e+01 4.13867e+01 -9.12256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47009e+04 -1.53108e+04 -1.25739e+05 3.14224e+04 -9.43168e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -1.00375e+02 1.99385e-04 DD step 27844999 load imb.: force 21.1% Step Time Lambda 27845000 556900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09594e+03 1.22725e+04 2.32951e+01 7.00310e+01 -9.10119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50916e+04 -1.52199e+04 -1.25862e+05 3.13514e+04 -9.45104e+04 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 -2.69539e+01 1.96072e-04 DD step 27845499 load imb.: force 24.6% Step Time Lambda 27845500 556910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98126e+03 1.22506e+04 4.09787e+01 5.84673e+01 -9.15805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40699e+04 -1.51571e+04 -1.25476e+05 3.15111e+04 -9.39651e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 4.27491e+01 2.03993e-04 DD step 27845999 load imb.: force 19.5% Step Time Lambda 27846000 556920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03492e+03 1.20893e+04 2.73125e+01 5.61201e+01 -9.10555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47837e+04 -1.51699e+04 -1.25801e+05 3.17452e+04 -9.40561e+04 Temperature Pressure (bar) Constr. rmsd 3.03658e+02 -8.94621e+00 2.10700e-04 DD step 27846499 load imb.: force 16.5% Step Time Lambda 27846500 556930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18789e+03 1.22858e+04 2.00760e+01 6.70250e+01 -9.14776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48752e+04 -1.53024e+04 -1.26094e+05 3.11985e+04 -9.48959e+04 Temperature Pressure (bar) Constr. rmsd 2.98429e+02 1.26582e+01 2.11469e-04 DD step 27846999 load imb.: force 20.5% Step Time Lambda 27847000 556940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87168e+03 1.23815e+04 2.30460e+01 7.88945e+01 -9.09462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44007e+04 -1.52545e+04 -1.25246e+05 3.10071e+04 -9.42391e+04 Temperature Pressure (bar) Constr. rmsd 2.96598e+02 -1.11748e+01 1.99206e-04 DD step 27847499 load imb.: force 20.0% Step Time Lambda 27847500 556950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00869e+03 1.24839e+04 3.34706e+01 9.25582e+01 -9.11483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52666e+04 -1.53710e+04 -1.26167e+05 3.15738e+04 -9.45935e+04 Temperature Pressure (bar) Constr. rmsd 3.02018e+02 4.62569e+01 1.87986e-04 DD step 27847999 load imb.: force 19.3% Step Time Lambda 27848000 556960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11316e+03 1.24951e+04 1.78978e+01 6.74109e+01 -9.14304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52993e+04 -1.54166e+04 -1.26453e+05 3.15663e+04 -9.48866e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 8.32251e+01 1.99140e-04 DD step 27848499 load imb.: force 20.6% Step Time Lambda 27848500 556970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02594e+03 1.22542e+04 1.69862e+01 8.89056e+01 -9.15855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43672e+04 -1.53443e+04 -1.25911e+05 3.14308e+04 -9.44802e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 -3.00576e+01 1.98887e-04 DD step 27848999 load imb.: force 18.8% Step Time Lambda 27849000 556980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02822e+03 1.23171e+04 2.96031e+01 5.95976e+01 -9.09972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49846e+04 -1.53008e+04 -1.25848e+05 3.14948e+04 -9.43533e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 1.71093e+01 1.91186e-04 DD step 27849499 load imb.: force 19.0% Step Time Lambda 27849500 556990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17882e+03 1.23249e+04 2.93133e+01 5.55865e+01 -9.12258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48223e+04 -1.51725e+04 -1.25632e+05 3.10375e+04 -9.45945e+04 Temperature Pressure (bar) Constr. rmsd 2.96889e+02 3.34719e+01 1.93160e-04 DD step 27849999 load imb.: force 20.6% Step Time Lambda 27850000 557000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20208e+03 1.23263e+04 2.66625e+01 6.27753e+01 -9.07391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56154e+04 -1.54783e+04 -1.26215e+05 3.09263e+04 -9.52888e+04 Temperature Pressure (bar) Constr. rmsd 2.95825e+02 3.78574e+01 1.92955e-04 DD step 27850499 load imb.: force 17.4% Step Time Lambda 27850500 557010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04884e+03 1.20888e+04 1.72729e+01 6.66410e+01 -9.06879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40577e+04 -1.51770e+04 -1.24701e+05 3.19767e+04 -9.27243e+04 Temperature Pressure (bar) Constr. rmsd 3.05873e+02 1.98257e+01 2.06517e-04 DD step 27850999 load imb.: force 25.8% Step Time Lambda 27851000 557020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98425e+03 1.23418e+04 2.99982e+01 6.74959e+01 -9.09813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50270e+04 -1.54031e+04 -1.25988e+05 3.15418e+04 -9.44460e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 -4.13299e+01 2.03018e-04 DD step 27851499 load imb.: force 20.3% Step Time Lambda 27851500 557030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17453e+03 1.23008e+04 3.26559e+01 5.20630e+01 -9.08652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49846e+04 -1.52641e+04 -1.25554e+05 3.11782e+04 -9.43757e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 -1.96653e+01 1.88711e-04 DD step 27851999 load imb.: force 19.3% Step Time Lambda 27852000 557040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05670e+03 1.24213e+04 3.38019e+01 4.61770e+01 -9.18619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50592e+04 -1.52610e+04 -1.26624e+05 3.17451e+04 -9.48790e+04 Temperature Pressure (bar) Constr. rmsd 3.03658e+02 1.03582e+02 2.02326e-04 DD step 27852499 load imb.: force 17.0% Step Time Lambda 27852500 557050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10218e+03 1.25537e+04 2.56844e+01 7.15435e+01 -9.06750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53955e+04 -1.53540e+04 -1.25671e+05 3.08516e+04 -9.48199e+04 Temperature Pressure (bar) Constr. rmsd 2.95110e+02 2.69044e+01 2.00764e-04 DD step 27852999 load imb.: force 18.1% Step Time Lambda 27853000 557060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20551e+03 1.22937e+04 2.49848e+01 5.26535e+01 -9.13599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50551e+04 -1.53213e+04 -1.26159e+05 3.15887e+04 -9.45707e+04 Temperature Pressure (bar) Constr. rmsd 3.02161e+02 -6.68097e+00 1.97100e-04 DD step 27853499 load imb.: force 22.0% Step Time Lambda 27853500 557070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12857e+03 1.21658e+04 2.78788e+01 5.31016e+01 -9.06125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44085e+04 -1.51474e+04 -1.24793e+05 3.15382e+04 -9.32549e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 1.90807e+01 1.92382e-04 DD step 27853999 load imb.: force 20.0% Step Time Lambda 27854000 557080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05711e+03 1.22100e+04 3.03171e+01 9.49090e+01 -9.14930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49944e+04 -1.53876e+04 -1.26483e+05 3.13755e+04 -9.51072e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 -1.00535e+02 1.98757e-04 DD step 27854499 load imb.: force 20.1% Step Time Lambda 27854500 557090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17577e+03 1.19912e+04 3.04097e+01 9.58832e+01 -9.12419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45447e+04 -1.52142e+04 -1.25707e+05 3.12714e+04 -9.44360e+04 Temperature Pressure (bar) Constr. rmsd 2.99127e+02 5.59352e+01 1.90822e-04 DD step 27854999 load imb.: force 16.0% Step Time Lambda 27855000 557100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08061e+03 1.22252e+04 4.16465e+01 7.07470e+01 -9.09297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47680e+04 -1.51132e+04 -1.25393e+05 3.11952e+04 -9.41976e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 9.48524e+01 1.99453e-04 DD step 27855499 load imb.: force 20.0% Step Time Lambda 27855500 557110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00514e+03 1.21179e+04 2.54038e+01 5.44463e+01 -9.10902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45377e+04 -1.51643e+04 -1.25589e+05 3.15387e+04 -9.40506e+04 Temperature Pressure (bar) Constr. rmsd 3.01683e+02 4.02758e+01 1.94329e-04 DD step 27855999 load imb.: force 20.3% Step Time Lambda 27856000 557120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12275e+03 1.20902e+04 4.83278e+01 4.99237e+01 -9.12487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51266e+04 -1.52747e+04 -1.26339e+05 3.14772e+04 -9.48616e+04 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 4.11675e+01 1.91486e-04 DD step 27856499 load imb.: force 20.8% Step Time Lambda 27856500 557130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24479e+03 1.22011e+04 3.59214e+01 8.21509e+01 -9.18303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44211e+04 -1.53243e+04 -1.26012e+05 3.14304e+04 -9.45814e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 -1.00659e+02 1.93450e-04 DD step 27856999 load imb.: force 22.5% Step Time Lambda 27857000 557140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87741e+03 1.23597e+04 3.05928e+01 7.39739e+01 -9.14790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48749e+04 -1.51944e+04 -1.26207e+05 3.14039e+04 -9.48028e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 3.91148e+00 2.03017e-04 DD step 27857499 load imb.: force 21.9% Step Time Lambda 27857500 557150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21213e+03 1.21897e+04 3.44706e+01 5.90502e+01 -9.10227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48615e+04 -1.51927e+04 -1.25582e+05 3.14466e+04 -9.41349e+04 Temperature Pressure (bar) Constr. rmsd 3.00802e+02 7.96306e-01 2.05588e-04 DD step 27857999 load imb.: force 23.8% Step Time Lambda 27858000 557160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98874e+03 1.23373e+04 3.42311e+01 4.96404e+01 -9.15428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46307e+04 -1.52235e+04 -1.25987e+05 3.15393e+04 -9.44477e+04 Temperature Pressure (bar) Constr. rmsd 3.01689e+02 4.93085e+01 1.83833e-04 DD step 27858499 load imb.: force 23.0% Step Time Lambda 27858500 557170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07987e+03 1.23376e+04 2.19722e+01 7.33309e+01 -9.12958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50941e+04 -1.52365e+04 -1.26114e+05 3.11893e+04 -9.49243e+04 Temperature Pressure (bar) Constr. rmsd 2.98341e+02 -3.76198e+01 1.96266e-04 DD step 27858999 load imb.: force 20.4% Step Time Lambda 27859000 557180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93754e+03 1.22977e+04 3.58298e+01 6.74531e+01 -9.19381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48278e+04 -1.52391e+04 -1.26666e+05 3.08880e+04 -9.57784e+04 Temperature Pressure (bar) Constr. rmsd 2.95459e+02 1.55341e+01 1.83149e-04 DD step 27859499 load imb.: force 24.6% Step Time Lambda 27859500 557190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14033e+03 1.21803e+04 3.20903e+01 7.30709e+01 -9.09644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46238e+04 -1.51924e+04 -1.25355e+05 3.15535e+04 -9.38013e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 -3.10265e+01 1.91737e-04 DD step 27859999 load imb.: force 26.3% Step Time Lambda 27860000 557200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08907e+03 1.24847e+04 3.69623e+01 7.04951e+01 -9.09109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55245e+04 -1.55928e+04 -1.26347e+05 3.09707e+04 -9.53763e+04 Temperature Pressure (bar) Constr. rmsd 2.96249e+02 8.67387e+01 2.07775e-04 DD step 27860499 load imb.: force 19.2% Step Time Lambda 27860500 557210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10543e+03 1.22191e+04 4.91051e+01 5.20623e+01 -9.10177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43186e+04 -1.50699e+04 -1.24981e+05 3.11435e+04 -9.38370e+04 Temperature Pressure (bar) Constr. rmsd 2.97903e+02 -1.73146e+01 1.87752e-04 DD step 27860999 load imb.: force 21.8% Step Time Lambda 27861000 557220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17148e+03 1.22251e+04 3.09930e+01 6.34308e+01 -9.15477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45123e+04 -1.52061e+04 -1.25775e+05 3.13429e+04 -9.44323e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -4.99722e+00 2.09852e-04 DD step 27861499 load imb.: force 21.6% Step Time Lambda 27861500 557230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05378e+03 1.21169e+04 1.34582e+01 6.96070e+01 -9.04349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52751e+04 -1.51916e+04 -1.25648e+05 3.14997e+04 -9.41481e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 9.42175e+01 1.95865e-04 DD step 27861999 load imb.: force 20.5% Step Time Lambda 27862000 557240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95429e+03 1.22596e+04 2.16664e+01 6.37435e+01 -9.13882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52806e+04 -1.52540e+04 -1.26623e+05 3.14631e+04 -9.51604e+04 Temperature Pressure (bar) Constr. rmsd 3.00960e+02 -3.51913e+01 1.89697e-04 DD step 27862499 load imb.: force 20.6% Step Time Lambda 27862500 557250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07191e+03 1.22861e+04 2.56423e+01 5.47427e+01 -9.10341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48324e+04 -1.52438e+04 -1.25672e+05 3.08202e+04 -9.48517e+04 Temperature Pressure (bar) Constr. rmsd 2.94810e+02 5.18059e+01 1.90846e-04 DD step 27862999 load imb.: force 20.3% Step Time Lambda 27863000 557260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16463e+03 1.22445e+04 2.94812e+01 6.52021e+01 -9.07370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47901e+04 -1.53697e+04 -1.25393e+05 3.10931e+04 -9.42999e+04 Temperature Pressure (bar) Constr. rmsd 2.97421e+02 2.84890e+01 1.96953e-04 DD step 27863499 load imb.: force 19.1% Step Time Lambda 27863500 557270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15050e+03 1.21769e+04 2.59634e+01 3.15769e+01 -9.13389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52434e+04 -1.51109e+04 -1.26308e+05 3.14409e+04 -9.48675e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 -1.06627e+01 1.94572e-04 DD step 27863999 load imb.: force 22.6% Step Time Lambda 27864000 557280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90362e+03 1.24057e+04 3.40861e+01 6.21296e+01 -9.10050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51496e+04 -1.53015e+04 -1.26051e+05 3.14626e+04 -9.45881e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 5.19267e+01 1.87945e-04 DD step 27864499 load imb.: force 20.9% Step Time Lambda 27864500 557290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08469e+03 1.21874e+04 2.77532e+01 6.43126e+01 -9.15643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42630e+04 -1.50158e+04 -1.25479e+05 3.19926e+04 -9.34864e+04 Temperature Pressure (bar) Constr. rmsd 3.06024e+02 -4.83300e+01 1.99751e-04 DD step 27864999 load imb.: force 23.4% Step Time Lambda 27865000 557300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25454e+03 1.21672e+04 3.41687e+01 3.46419e+01 -9.10070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47619e+04 -1.51344e+04 -1.25413e+05 3.08580e+04 -9.45548e+04 Temperature Pressure (bar) Constr. rmsd 2.95172e+02 4.05940e+01 2.07136e-04 DD step 27865499 load imb.: force 18.2% Step Time Lambda 27865500 557310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22349e+03 1.23039e+04 2.64710e+01 6.58165e+01 -9.07744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52029e+04 -1.51807e+04 -1.25538e+05 3.11589e+04 -9.43795e+04 Temperature Pressure (bar) Constr. rmsd 2.98050e+02 5.34571e+01 1.90974e-04 DD step 27865999 load imb.: force 19.0% Step Time Lambda 27866000 557320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15215e+03 1.23553e+04 4.39965e+01 6.20216e+01 -9.13582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48229e+04 -1.54416e+04 -1.26009e+05 3.18155e+04 -9.41937e+04 Temperature Pressure (bar) Constr. rmsd 3.04331e+02 8.68648e+00 2.06765e-04 DD step 27866499 load imb.: force 22.3% Step Time Lambda 27866500 557330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14500e+03 1.21874e+04 3.00054e+01 6.73312e+01 -9.09959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44563e+04 -1.51679e+04 -1.25190e+05 3.15511e+04 -9.36391e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 -3.88894e+01 1.93234e-04 DD step 27866999 load imb.: force 22.6% Step Time Lambda 27867000 557340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86917e+03 1.22020e+04 2.48158e+01 3.97640e+01 -9.06692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47622e+04 -1.51772e+04 -1.25473e+05 3.14910e+04 -9.39819e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 -2.83943e+01 2.06430e-04 DD step 27867499 load imb.: force 18.6% Step Time Lambda 27867500 557350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03977e+03 1.23960e+04 3.46149e+01 5.49829e+01 -9.11694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50157e+04 -1.53321e+04 -1.25992e+05 3.14780e+04 -9.45138e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 9.08288e+01 1.96728e-04 DD step 27867999 load imb.: force 18.3% Step Time Lambda 27868000 557360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15714e+03 1.23575e+04 2.10545e+01 5.60886e+01 -9.06084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52143e+04 -1.52217e+04 -1.25453e+05 3.18810e+04 -9.35716e+04 Temperature Pressure (bar) Constr. rmsd 3.04957e+02 -3.47958e+01 1.98683e-04 DD step 27868499 load imb.: force 21.0% Step Time Lambda 27868500 557370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03057e+03 1.21535e+04 2.64793e+01 5.50672e+01 -9.15036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43641e+04 -1.51529e+04 -1.25755e+05 3.08084e+04 -9.49466e+04 Temperature Pressure (bar) Constr. rmsd 2.94697e+02 -4.80495e+01 1.96717e-04 DD step 27868999 load imb.: force 20.4% Step Time Lambda 27869000 557380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85511e+03 1.20708e+04 3.36725e+01 6.65481e+01 -9.12492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38043e+04 -1.51146e+04 -1.25142e+05 3.05064e+04 -9.46355e+04 Temperature Pressure (bar) Constr. rmsd 2.91809e+02 -8.74391e+01 1.88476e-04 DD step 27869499 load imb.: force 24.9% Step Time Lambda 27869500 557390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10837e+03 1.24273e+04 2.80417e+01 6.13336e+01 -9.11204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47134e+04 -1.52855e+04 -1.25494e+05 3.15498e+04 -9.39444e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 -7.05410e+01 2.01907e-04 DD step 27869999 load imb.: force 20.5% Step Time Lambda 27870000 557400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97964e+03 1.22450e+04 3.24444e+01 6.76835e+01 -9.04763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49723e+04 -1.51376e+04 -1.25261e+05 3.14722e+04 -9.37891e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 -2.28597e+01 1.95477e-04 DD step 27870499 load imb.: force 18.3% Step Time Lambda 27870500 557410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05526e+03 1.22062e+04 1.31115e+01 4.80125e+01 -9.14221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48366e+04 -1.52838e+04 -1.26220e+05 3.13539e+04 -9.48661e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 -7.52003e+01 1.98980e-04 DD step 27870999 load imb.: force 27.1% Step Time Lambda 27871000 557420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16987e+03 1.25140e+04 2.92549e+01 5.95391e+01 -9.12423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50919e+04 -1.54164e+04 -1.25978e+05 3.11229e+04 -9.48551e+04 Temperature Pressure (bar) Constr. rmsd 2.97705e+02 -8.52746e+01 1.92219e-04 DD step 27871499 load imb.: force 19.4% Step Time Lambda 27871500 557430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22774e+03 1.23525e+04 2.18525e+01 6.94746e+01 -9.08421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54156e+04 -1.54558e+04 -1.26042e+05 3.15076e+04 -9.45345e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 -9.34072e+01 1.93941e-04 DD step 27871999 load imb.: force 25.7% Step Time Lambda 27872000 557440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91808e+03 1.22797e+04 2.38543e+01 4.78541e+01 -9.15210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41354e+04 -1.51363e+04 -1.25523e+05 3.15539e+04 -9.39695e+04 Temperature Pressure (bar) Constr. rmsd 3.01828e+02 -6.17587e+01 1.98863e-04 DD step 27872499 load imb.: force 19.5% Step Time Lambda 27872500 557450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19840e+03 1.22297e+04 2.57252e+01 4.43732e+01 -9.14312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51575e+04 -1.53711e+04 -1.26462e+05 3.13914e+04 -9.50702e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 -4.85265e+00 1.97505e-04 DD step 27872999 load imb.: force 22.0% Step Time Lambda 27873000 557460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21139e+03 1.22989e+04 4.12707e+01 5.15098e+01 -9.13469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46648e+04 -1.53396e+04 -1.25748e+05 3.08349e+04 -9.49135e+04 Temperature Pressure (bar) Constr. rmsd 2.94950e+02 -7.61972e+01 1.91901e-04 DD step 27873499 load imb.: force 19.8% Step Time Lambda 27873500 557470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18520e+03 1.23434e+04 2.20201e+01 6.13169e+01 -9.12548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52481e+04 -1.53758e+04 -1.26267e+05 3.15392e+04 -9.47277e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 7.45834e+01 1.93951e-04 DD step 27873999 load imb.: force 20.7% Step Time Lambda 27874000 557480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11841e+03 1.24129e+04 2.85101e+01 4.77595e+01 -9.10734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52267e+04 -1.54622e+04 -1.26155e+05 3.16433e+04 -9.45114e+04 Temperature Pressure (bar) Constr. rmsd 3.02684e+02 -7.02469e+01 2.02201e-04 DD step 27874499 load imb.: force 18.0% Step Time Lambda 27874500 557490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20782e+03 1.24171e+04 3.24243e+01 6.20454e+01 -9.09863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49621e+04 -1.53897e+04 -1.25619e+05 3.11181e+04 -9.45005e+04 Temperature Pressure (bar) Constr. rmsd 2.97660e+02 1.10032e+02 2.09718e-04 DD step 27874999 load imb.: force 21.1% Step Time Lambda 27875000 557500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10329e+03 1.22622e+04 3.87826e+01 5.70863e+01 -9.11586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46867e+04 -1.52216e+04 -1.25606e+05 3.18426e+04 -9.37629e+04 Temperature Pressure (bar) Constr. rmsd 3.04590e+02 -6.90460e+01 2.01742e-04 DD step 27875499 load imb.: force 21.9% Step Time Lambda 27875500 557510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86245e+03 1.23322e+04 2.41273e+01 7.53746e+01 -9.10635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52818e+04 -1.52454e+04 -1.26297e+05 3.09282e+04 -9.53685e+04 Temperature Pressure (bar) Constr. rmsd 2.95843e+02 -1.17678e+01 1.87039e-04 DD step 27875999 load imb.: force 17.1% Step Time Lambda 27876000 557520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08939e+03 1.21115e+04 3.28830e+01 4.16368e+01 -9.10873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44871e+04 -1.52233e+04 -1.25522e+05 3.15844e+04 -9.39380e+04 Temperature Pressure (bar) Constr. rmsd 3.02120e+02 -5.94048e+01 1.99977e-04 DD step 27876499 load imb.: force 21.4% Step Time Lambda 27876500 557530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04240e+03 1.20909e+04 2.30139e+01 5.73711e+01 -9.10228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42699e+04 -1.51822e+04 -1.25261e+05 3.11774e+04 -9.40837e+04 Temperature Pressure (bar) Constr. rmsd 2.98227e+02 -5.80042e+01 1.93629e-04 DD step 27876999 load imb.: force 19.4% Step Time Lambda 27877000 557540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16993e+03 1.22343e+04 2.69179e+01 5.59004e+01 -9.06916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46687e+04 -1.52870e+04 -1.25160e+05 3.16167e+04 -9.35436e+04 Temperature Pressure (bar) Constr. rmsd 3.02429e+02 -5.97995e+01 2.05623e-04 DD step 27877499 load imb.: force 21.0% Step Time Lambda 27877500 557550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89882e+03 1.22012e+04 2.52527e+01 6.03588e+01 -9.12004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45000e+04 -1.51743e+04 -1.25689e+05 3.16174e+04 -9.40716e+04 Temperature Pressure (bar) Constr. rmsd 3.02436e+02 2.01831e+01 1.93642e-04 DD step 27877999 load imb.: force 21.6% Step Time Lambda 27878000 557560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94385e+03 1.23154e+04 1.73144e+01 7.87577e+01 -9.09851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52186e+04 -1.52658e+04 -1.26114e+05 3.12045e+04 -9.49097e+04 Temperature Pressure (bar) Constr. rmsd 2.98487e+02 5.33582e+01 2.00635e-04 DD step 27878499 load imb.: force 20.3% Step Time Lambda 27878500 557570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02000e+03 1.19914e+04 2.15006e+01 5.27445e+01 -9.09141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45734e+04 -1.52077e+04 -1.25610e+05 3.13023e+04 -9.43072e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 1.22991e+01 1.97795e-04 DD step 27878999 load imb.: force 19.4% Step Time Lambda 27879000 557580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03851e+03 1.20219e+04 1.56166e+01 7.10350e+01 -9.12345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43038e+04 -1.51121e+04 -1.25503e+05 3.15025e+04 -9.40009e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 4.54837e+01 1.99186e-04 DD step 27879499 load imb.: force 19.2% Step Time Lambda 27879500 557590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80227e+03 1.22633e+04 2.46008e+01 7.95713e+01 -9.13592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47755e+04 -1.51611e+04 -1.26126e+05 3.15573e+04 -9.45688e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 -4.13693e+01 1.95921e-04 DD step 27879999 load imb.: force 19.6% Step Time Lambda 27880000 557600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14736e+03 1.22652e+04 3.73060e+01 6.66831e+01 -9.11861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45795e+04 -1.52706e+04 -1.25520e+05 3.13953e+04 -9.41244e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 -3.11267e+01 2.00566e-04 DD step 27880499 load imb.: force 19.7% Step Time Lambda 27880500 557610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99650e+03 1.25074e+04 2.92233e+01 4.67471e+01 -9.07384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48845e+04 -1.53365e+04 -1.25380e+05 3.12780e+04 -9.41016e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 -1.88022e+01 2.01787e-04 DD step 27880999 load imb.: force 21.4% Step Time Lambda 27881000 557620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20895e+03 1.21452e+04 4.20041e+01 7.28845e+01 -9.16658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42494e+04 -1.52000e+04 -1.25646e+05 3.13955e+04 -9.42508e+04 Temperature Pressure (bar) Constr. rmsd 3.00314e+02 -4.66194e+01 1.91078e-04 DD step 27881499 load imb.: force 23.2% Step Time Lambda 27881500 557630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20389e+03 1.23998e+04 2.11334e+01 9.49962e+01 -9.15456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44586e+04 -1.54054e+04 -1.25690e+05 3.15816e+04 -9.41083e+04 Temperature Pressure (bar) Constr. rmsd 3.02093e+02 5.09063e+00 1.97513e-04 DD step 27881999 load imb.: force 24.9% Step Time Lambda 27882000 557640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96675e+03 1.21276e+04 3.16373e+01 5.48053e+01 -9.09743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50097e+04 -1.51675e+04 -1.25971e+05 3.16613e+04 -9.43094e+04 Temperature Pressure (bar) Constr. rmsd 3.02856e+02 -2.03466e+01 1.92423e-04 DD step 27882499 load imb.: force 19.4% Step Time Lambda 27882500 557650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21191e+03 1.23249e+04 5.42044e+01 6.84472e+01 -9.07846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51530e+04 -1.52527e+04 -1.25531e+05 3.11837e+04 -9.43472e+04 Temperature Pressure (bar) Constr. rmsd 2.98287e+02 -5.62579e+01 2.00952e-04 DD step 27882999 load imb.: force 22.9% Step Time Lambda 27883000 557660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09601e+03 1.21396e+04 2.04963e+01 6.53039e+01 -9.11657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42959e+04 -1.51868e+04 -1.25327e+05 3.09303e+04 -9.43967e+04 Temperature Pressure (bar) Constr. rmsd 2.95863e+02 -7.59792e+01 1.90127e-04 DD step 27883499 load imb.: force 18.8% Step Time Lambda 27883500 557670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12900e+03 1.21743e+04 3.71167e+01 4.96647e+01 -9.15518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43959e+04 -1.52543e+04 -1.25812e+05 3.11833e+04 -9.46287e+04 Temperature Pressure (bar) Constr. rmsd 2.98284e+02 -8.81929e+00 1.86513e-04 DD step 27883999 load imb.: force 20.3% Step Time Lambda 27884000 557680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07239e+03 1.24004e+04 4.94941e+01 5.08319e+01 -9.14836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48334e+04 -1.52554e+04 -1.25999e+05 3.06190e+04 -9.53803e+04 Temperature Pressure (bar) Constr. rmsd 2.92885e+02 3.28532e+01 1.85962e-04 DD step 27884499 load imb.: force 23.4% Step Time Lambda 27884500 557690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14603e+03 1.21332e+04 2.21151e+01 6.13410e+01 -9.19197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41898e+04 -1.51568e+04 -1.25904e+05 3.17243e+04 -9.41793e+04 Temperature Pressure (bar) Constr. rmsd 3.03459e+02 -6.26856e+01 1.91471e-04 DD step 27884999 load imb.: force 22.0% Step Time Lambda 27885000 557700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20705e+03 1.24568e+04 2.12989e+01 6.34666e+01 -9.16972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43711e+04 -1.53492e+04 -1.25669e+05 3.13143e+04 -9.43546e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 3.15110e+01 2.00687e-04 DD step 27885499 load imb.: force 21.4% Step Time Lambda 27885500 557710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12455e+03 1.24110e+04 2.70303e+01 6.87319e+01 -9.10620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44400e+04 -1.54054e+04 -1.25276e+05 3.16793e+04 -9.35969e+04 Temperature Pressure (bar) Constr. rmsd 3.03027e+02 -4.20430e+00 1.92810e-04 DD step 27885999 load imb.: force 17.1% Step Time Lambda 27886000 557720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07986e+03 1.22644e+04 3.43145e+01 7.76107e+01 -9.11372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49560e+04 -1.52701e+04 -1.25907e+05 3.15961e+04 -9.43110e+04 Temperature Pressure (bar) Constr. rmsd 3.02232e+02 7.96084e+01 1.91274e-04 DD step 27886499 load imb.: force 21.3% Step Time Lambda 27886500 557730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06912e+03 1.23143e+04 4.04334e+01 6.99991e+01 -9.10400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51913e+04 -1.53817e+04 -1.26119e+05 3.15244e+04 -9.45948e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 2.94047e+01 1.95804e-04 DD step 27886999 load imb.: force 18.4% Step Time Lambda 27887000 557740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97463e+03 1.22539e+04 2.40260e+01 6.75258e+01 -9.10378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49026e+04 -1.53134e+04 -1.25934e+05 3.18604e+04 -9.40733e+04 Temperature Pressure (bar) Constr. rmsd 3.04760e+02 1.07165e+01 1.96065e-04 DD step 27887499 load imb.: force 19.7% Step Time Lambda 27887500 557750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17492e+03 1.23593e+04 4.35713e+01 7.41239e+01 -9.13675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52029e+04 -1.54145e+04 -1.26333e+05 3.16616e+04 -9.46714e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 2.85582e+01 1.94885e-04 DD step 27887999 load imb.: force 19.1% Step Time Lambda 27888000 557760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20855e+03 1.22802e+04 3.45017e+01 6.57217e+01 -9.13142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46909e+04 -1.51938e+04 -1.25610e+05 3.10883e+04 -9.45217e+04 Temperature Pressure (bar) Constr. rmsd 2.97375e+02 2.24025e+01 2.00307e-04 DD step 27888499 load imb.: force 19.4% Step Time Lambda 27888500 557770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09403e+03 1.23107e+04 2.61730e+01 6.26821e+01 -9.07107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50803e+04 -1.52177e+04 -1.25515e+05 3.07779e+04 -9.47373e+04 Temperature Pressure (bar) Constr. rmsd 2.94405e+02 5.66024e+01 1.96894e-04 DD step 27888999 load imb.: force 20.4% Step Time Lambda 27889000 557780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05439e+03 1.24882e+04 4.63485e+01 6.71141e+01 -9.07780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53563e+04 -1.53449e+04 -1.25823e+05 3.13277e+04 -9.44954e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 3.69426e+01 1.91478e-04 DD step 27889499 load imb.: force 21.9% Step Time Lambda 27889500 557790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98537e+03 1.22847e+04 2.73532e+01 5.65744e+01 -9.03662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46824e+04 -1.51499e+04 -1.24845e+05 3.14397e+04 -9.34049e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 3.49662e+01 1.97968e-04 DD step 27889999 load imb.: force 19.6% Step Time Lambda 27890000 557800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16658e+03 1.22498e+04 1.64810e+01 8.40232e+01 -9.08355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44177e+04 -1.51822e+04 -1.24919e+05 3.13821e+04 -9.35365e+04 Temperature Pressure (bar) Constr. rmsd 3.00185e+02 3.29231e+00 1.95870e-04 DD step 27890499 load imb.: force 21.6% Step Time Lambda 27890500 557810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85366e+03 1.22168e+04 2.54322e+01 6.82187e+01 -9.07541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47010e+04 -1.52022e+04 -1.25493e+05 3.14724e+04 -9.40207e+04 Temperature Pressure (bar) Constr. rmsd 3.01049e+02 -5.50511e+01 1.86368e-04 DD step 27890999 load imb.: force 18.6% Step Time Lambda 27891000 557820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02706e+03 1.22410e+04 2.69590e+01 7.40460e+01 -9.18009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45774e+04 -1.52141e+04 -1.26223e+05 3.20487e+04 -9.41747e+04 Temperature Pressure (bar) Constr. rmsd 3.06562e+02 3.26523e+01 2.12101e-04 DD step 27891499 load imb.: force 18.2% Step Time Lambda 27891500 557830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90878e+03 1.21622e+04 2.39192e+01 8.44197e+01 -9.13510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43401e+04 -1.51541e+04 -1.25666e+05 3.09368e+04 -9.47291e+04 Temperature Pressure (bar) Constr. rmsd 2.95926e+02 8.80226e+01 2.00858e-04 DD step 27891999 load imb.: force 21.5% Step Time Lambda 27892000 557840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07024e+03 1.22112e+04 3.86912e+01 8.85047e+01 -9.10982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44104e+04 -1.52606e+04 -1.25360e+05 3.16256e+04 -9.37348e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 -1.08492e+02 1.94662e-04 DD step 27892499 load imb.: force 18.5% Step Time Lambda 27892500 557850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09724e+03 1.24038e+04 2.25845e+01 9.24591e+01 -9.13005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48438e+04 -1.53797e+04 -1.25908e+05 3.11394e+04 -9.47686e+04 Temperature Pressure (bar) Constr. rmsd 2.97863e+02 -1.91342e+01 1.89360e-04 DD step 27892999 load imb.: force 19.9% Step Time Lambda 27893000 557860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98688e+03 1.21625e+04 1.10134e+01 6.44438e+01 -9.06726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50049e+04 -1.50787e+04 -1.25531e+05 3.12286e+04 -9.43028e+04 Temperature Pressure (bar) Constr. rmsd 2.98716e+02 -2.75586e+00 1.91152e-04 DD step 27893499 load imb.: force 20.0% Step Time Lambda 27893500 557870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15680e+03 1.21155e+04 2.63712e+01 6.46394e+01 -9.13527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42312e+04 -1.52032e+04 -1.25424e+05 3.14558e+04 -9.39681e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 -6.93855e+01 1.87912e-04 DD step 27893999 load imb.: force 16.8% Step Time Lambda 27894000 557880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25681e+03 1.24428e+04 3.55777e+01 7.29181e+01 -9.14832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49410e+04 -1.54514e+04 -1.26068e+05 3.13096e+04 -9.47579e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 -1.41178e+01 1.96482e-04 DD step 27894499 load imb.: force 19.1% Step Time Lambda 27894500 557890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01474e+03 1.22815e+04 2.68446e+01 7.53455e+01 -9.07782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45863e+04 -1.53346e+04 -1.25301e+05 3.14814e+04 -9.38192e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 -4.79423e+01 1.99739e-04 DD step 27894999 load imb.: force 18.1% Step Time Lambda 27895000 557900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01662e+03 1.23568e+04 2.46596e+01 6.27842e+01 -9.11486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49064e+04 -1.52859e+04 -1.25880e+05 3.13815e+04 -9.44985e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 -5.39689e+01 1.99969e-04 DD step 27895499 load imb.: force 20.6% Step Time Lambda 27895500 557910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98494e+03 1.23752e+04 1.77638e+01 5.54284e+01 -9.11959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53916e+04 -1.53581e+04 -1.26512e+05 3.07802e+04 -9.57321e+04 Temperature Pressure (bar) Constr. rmsd 2.94427e+02 6.45096e+00 1.87018e-04 DD step 27895999 load imb.: force 19.9% Step Time Lambda 27896000 557920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06534e+03 1.24324e+04 2.50623e+01 5.46423e+01 -9.14953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50203e+04 -1.52577e+04 -1.26196e+05 3.08605e+04 -9.53353e+04 Temperature Pressure (bar) Constr. rmsd 2.95196e+02 5.72812e+01 1.90211e-04 DD step 27896499 load imb.: force 19.4% Step Time Lambda 27896500 557930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98089e+03 1.23082e+04 3.38578e+01 7.13434e+01 -9.13066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42817e+04 -1.51946e+04 -1.25389e+05 3.12258e+04 -9.41628e+04 Temperature Pressure (bar) Constr. rmsd 2.98690e+02 1.22852e+01 1.91032e-04 DD step 27896999 load imb.: force 19.9% Step Time Lambda 27897000 557940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82113e+03 1.21005e+04 3.96693e+01 7.07385e+01 -9.10185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42815e+04 -1.50726e+04 -1.25341e+05 3.16636e+04 -9.36770e+04 Temperature Pressure (bar) Constr. rmsd 3.02877e+02 3.32508e+01 2.05711e-04 DD step 27897499 load imb.: force 21.0% Step Time Lambda 27897500 557950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07530e+03 1.25441e+04 2.38658e+01 6.52631e+01 -9.08075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55891e+04 -1.54181e+04 -1.26106e+05 3.17383e+04 -9.43679e+04 Temperature Pressure (bar) Constr. rmsd 3.03592e+02 1.25568e+02 1.92072e-04 DD step 27897999 load imb.: force 16.2% Step Time Lambda 27898000 557960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95205e+03 1.23607e+04 1.94202e+01 7.77130e+01 -9.15721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47390e+04 -1.52409e+04 -1.26142e+05 3.15450e+04 -9.45971e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 -3.31878e+01 1.93342e-04 DD step 27898499 load imb.: force 18.9% Step Time Lambda 27898500 557970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91102e+03 1.22739e+04 2.55646e+01 7.02243e+01 -9.10933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54213e+04 -1.52514e+04 -1.26485e+05 3.14353e+04 -9.50500e+04 Temperature Pressure (bar) Constr. rmsd 3.00694e+02 -4.10858e-01 1.96123e-04 DD step 27898999 load imb.: force 17.9% Step Time Lambda 27899000 557980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96764e+03 1.23412e+04 2.88926e+01 5.97708e+01 -9.03581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45772e+04 -1.51665e+04 -1.24704e+05 3.13096e+04 -9.33947e+04 Temperature Pressure (bar) Constr. rmsd 2.99491e+02 2.24375e+01 1.99203e-04 DD step 27899499 load imb.: force 20.4% Step Time Lambda 27899500 557990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18259e+03 1.21884e+04 2.60540e+01 5.63127e+01 -9.13044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46171e+04 -1.52711e+04 -1.25739e+05 3.14508e+04 -9.42885e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 4.02808e+01 1.95172e-04 DD step 27899999 load imb.: force 21.6% Step Time Lambda 27900000 558000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03118e+03 1.21047e+04 3.52250e+01 4.82479e+01 -9.10179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50051e+04 -1.52233e+04 -1.26027e+05 3.16801e+04 -9.43470e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 -9.99629e+00 2.01449e-04 DD step 27900499 load imb.: force 19.3% Step Time Lambda 27900500 558010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99612e+03 1.22282e+04 2.68695e+01 6.07598e+01 -9.12556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46673e+04 -1.51549e+04 -1.25766e+05 3.13998e+04 -9.43661e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 5.26017e+01 1.93342e-04 DD step 27900999 load imb.: force 18.6% Step Time Lambda 27901000 558020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02858e+03 1.22537e+04 4.73702e+01 7.30448e+01 -9.08059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51499e+04 -1.52828e+04 -1.25836e+05 3.15888e+04 -9.42472e+04 Temperature Pressure (bar) Constr. rmsd 3.02162e+02 1.48559e+02 2.04754e-04 DD step 27901499 load imb.: force 19.0% Step Time Lambda 27901500 558030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09795e+03 1.23769e+04 3.87789e+01 5.89792e+01 -9.11241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51360e+04 -1.52055e+04 -1.25893e+05 3.18100e+04 -9.40830e+04 Temperature Pressure (bar) Constr. rmsd 3.04278e+02 3.98725e+00 1.89444e-04 DD step 27901999 load imb.: force 18.0% Step Time Lambda 27902000 558040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01495e+03 1.23454e+04 2.41907e+01 7.40365e+01 -9.11852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48373e+04 -1.51936e+04 -1.25758e+05 3.17542e+04 -9.40034e+04 Temperature Pressure (bar) Constr. rmsd 3.03744e+02 4.90285e+01 2.03388e-04 DD step 27902499 load imb.: force 19.3% Step Time Lambda 27902500 558050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12549e+03 1.23645e+04 2.48474e+01 5.39069e+01 -9.11100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47487e+04 -1.52673e+04 -1.25557e+05 3.11764e+04 -9.43808e+04 Temperature Pressure (bar) Constr. rmsd 2.98218e+02 3.68426e+01 2.00158e-04 DD step 27902999 load imb.: force 19.5% Step Time Lambda 27903000 558060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07039e+03 1.23625e+04 3.55615e+01 7.48290e+01 -9.06317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50406e+04 -1.53884e+04 -1.25517e+05 3.14253e+04 -9.40921e+04 Temperature Pressure (bar) Constr. rmsd 3.00598e+02 -1.53294e+01 1.98600e-04 DD step 27903499 load imb.: force 20.6% Step Time Lambda 27903500 558070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05827e+03 1.25251e+04 4.38524e+01 7.04538e+01 -9.16413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50404e+04 -1.52999e+04 -1.26284e+05 3.17576e+04 -9.45263e+04 Temperature Pressure (bar) Constr. rmsd 3.03777e+02 -2.23223e+01 1.95033e-04 DD step 27903999 load imb.: force 18.3% Step Time Lambda 27904000 558080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19232e+03 1.22526e+04 3.83685e+01 6.83198e+01 -9.14118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47851e+04 -1.52706e+04 -1.25916e+05 3.12504e+04 -9.46655e+04 Temperature Pressure (bar) Constr. rmsd 2.98925e+02 -1.23872e+01 1.99440e-04 DD step 27904499 load imb.: force 21.9% Step Time Lambda 27904500 558090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05719e+03 1.22936e+04 1.86378e+01 9.42234e+01 -9.07648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48137e+04 -1.53026e+04 -1.25418e+05 3.14334e+04 -9.39841e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 -8.91000e+01 1.99591e-04 DD step 27904999 load imb.: force 20.9% Step Time Lambda 27905000 558100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05504e+03 1.24303e+04 4.17961e+01 5.07026e+01 -9.06312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52540e+04 -1.53383e+04 -1.25646e+05 3.10778e+04 -9.45679e+04 Temperature Pressure (bar) Constr. rmsd 2.97274e+02 1.06218e+02 1.88468e-04 DD step 27905499 load imb.: force 19.9% Step Time Lambda 27905500 558110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22356e+03 1.21980e+04 3.35139e+01 6.11229e+01 -9.12223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44642e+04 -1.52593e+04 -1.25430e+05 3.16288e+04 -9.38008e+04 Temperature Pressure (bar) Constr. rmsd 3.02545e+02 -8.25820e+00 2.02925e-04 DD step 27905999 load imb.: force 21.8% Step Time Lambda 27906000 558120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29034e+03 1.23343e+04 4.27097e+01 7.07667e+01 -9.12618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48438e+04 -1.52669e+04 -1.25634e+05 3.17989e+04 -9.38354e+04 Temperature Pressure (bar) Constr. rmsd 3.04172e+02 -1.67224e+00 1.87460e-04 DD step 27906499 load imb.: force 21.1% Step Time Lambda 27906500 558130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01612e+03 1.24356e+04 2.56751e+01 5.61440e+01 -9.08183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49948e+04 -1.52620e+04 -1.25542e+05 3.16826e+04 -9.38589e+04 Temperature Pressure (bar) Constr. rmsd 3.03059e+02 6.07276e+01 1.83449e-04 DD step 27906999 load imb.: force 23.0% Step Time Lambda 27907000 558140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27480e+03 1.25134e+04 2.37668e+01 5.09011e+01 -9.13868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45667e+04 -1.53471e+04 -1.25438e+05 3.13223e+04 -9.41155e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 -2.98358e+01 1.79118e-04 DD step 27907499 load imb.: force 21.9% Step Time Lambda 27907500 558150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05860e+03 1.21985e+04 2.78200e+01 5.83450e+01 -9.00989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49060e+04 -1.52326e+04 -1.24894e+05 3.12865e+04 -9.36077e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 -7.33977e+01 1.89213e-04 DD step 27907999 load imb.: force 28.9% Step Time Lambda 27908000 558160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94957e+03 1.20942e+04 3.99670e+01 4.88047e+01 -9.08646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43020e+04 -1.52002e+04 -1.25234e+05 3.16504e+04 -9.35839e+04 Temperature Pressure (bar) Constr. rmsd 3.02751e+02 9.49216e+00 1.86498e-04 DD step 27908499 load imb.: force 21.5% Step Time Lambda 27908500 558170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07700e+03 1.24583e+04 2.52257e+01 6.19230e+01 -9.07150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53573e+04 -1.53696e+04 -1.25819e+05 3.17498e+04 -9.40697e+04 Temperature Pressure (bar) Constr. rmsd 3.03702e+02 1.03661e+02 1.94775e-04 DD step 27908999 load imb.: force 16.0% Step Time Lambda 27909000 558180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98431e+03 1.22078e+04 1.71099e+01 4.06396e+01 -9.06120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45959e+04 -1.51466e+04 -1.25105e+05 3.18289e+04 -9.32757e+04 Temperature Pressure (bar) Constr. rmsd 3.04459e+02 -1.15482e+01 2.07653e-04 DD step 27909499 load imb.: force 17.6% Step Time Lambda 27909500 558190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01995e+03 1.22114e+04 1.93903e+01 4.14446e+01 -9.11229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49950e+04 -1.51596e+04 -1.25985e+05 3.12585e+04 -9.47269e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 7.70550e+00 1.90773e-04 DD step 27909999 load imb.: force 21.5% Step Time Lambda 27910000 558200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93108e+03 1.24642e+04 2.29983e+01 6.02055e+01 -9.04921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55096e+04 -1.53380e+04 -1.25861e+05 3.18386e+04 -9.40226e+04 Temperature Pressure (bar) Constr. rmsd 3.04552e+02 2.09814e+01 2.00114e-04 DD step 27910499 load imb.: force 18.9% Step Time Lambda 27910500 558210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95504e+03 1.22846e+04 3.65853e+01 4.95434e+01 -9.05122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46904e+04 -1.51213e+04 -1.24998e+05 3.13944e+04 -9.36037e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 -6.04460e+00 1.89927e-04 DD step 27910999 load imb.: force 19.4% Step Time Lambda 27911000 558220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18976e+03 1.20968e+04 2.50947e+01 6.79571e+01 -9.12583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38615e+04 -1.51259e+04 -1.24866e+05 3.11317e+04 -9.37345e+04 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 -5.33720e+01 1.92492e-04 DD step 27911499 load imb.: force 20.0% Step Time Lambda 27911500 558230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02365e+03 1.22357e+04 3.21393e+01 3.06125e+01 -9.12153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51127e+04 -1.52233e+04 -1.26229e+05 3.07524e+04 -9.54768e+04 Temperature Pressure (bar) Constr. rmsd 2.94162e+02 -1.50645e+01 1.86735e-04 DD step 27911999 load imb.: force 17.9% Step Time Lambda 27912000 558240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09931e+03 1.24670e+04 4.30552e+01 5.55720e+01 -9.08174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51198e+04 -1.54040e+04 -1.25676e+05 3.15390e+04 -9.41372e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 -2.95571e+01 2.09999e-04 DD step 27912499 load imb.: force 24.6% Step Time Lambda 27912500 558250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05168e+03 1.22611e+04 3.17189e+01 4.19326e+01 -9.03749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46055e+04 -1.51357e+04 -1.24730e+05 3.13103e+04 -9.34195e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 -3.98623e+01 1.88419e-04 DD step 27912999 load imb.: force 21.5% Step Time Lambda 27913000 558260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23866e+03 1.23091e+04 2.07966e+01 6.87893e+01 -9.13449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47502e+04 -1.53049e+04 -1.25763e+05 3.10925e+04 -9.46701e+04 Temperature Pressure (bar) Constr. rmsd 2.97415e+02 -4.75549e+00 1.97059e-04 DD step 27913499 load imb.: force 22.1% Step Time Lambda 27913500 558270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14524e+03 1.24380e+04 2.31289e+01 5.93549e+01 -9.11257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51862e+04 -1.53340e+04 -1.25980e+05 3.12644e+04 -9.47159e+04 Temperature Pressure (bar) Constr. rmsd 2.99059e+02 3.02784e+00 1.90426e-04 DD step 27913999 load imb.: force 22.7% Step Time Lambda 27914000 558280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05321e+03 1.21741e+04 3.39717e+01 8.83614e+01 -9.14805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52801e+04 -1.52979e+04 -1.26709e+05 3.12535e+04 -9.54554e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 -5.09546e+01 1.98672e-04 DD step 27914499 load imb.: force 16.1% Step Time Lambda 27914500 558290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10996e+03 1.22478e+04 2.62964e+01 6.10859e+01 -9.10799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52530e+04 -1.53412e+04 -1.26229e+05 3.10350e+04 -9.51940e+04 Temperature Pressure (bar) Constr. rmsd 2.96865e+02 2.53893e+00 1.94660e-04 DD step 27914999 load imb.: force 21.0% Step Time Lambda 27915000 558300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18788e+03 1.23893e+04 3.20747e+01 6.69781e+01 -9.14541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50055e+04 -1.53890e+04 -1.26172e+05 3.12977e+04 -9.48747e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 -4.02698e+01 2.04777e-04 DD step 27915499 load imb.: force 23.0% Step Time Lambda 27915500 558310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00951e+03 1.23197e+04 2.59595e+01 5.57084e+01 -9.08821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53041e+04 -1.53943e+04 -1.26170e+05 3.11914e+04 -9.49782e+04 Temperature Pressure (bar) Constr. rmsd 2.98361e+02 3.47797e+01 1.91263e-04 DD step 27915999 load imb.: force 19.1% Step Time Lambda 27916000 558320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04104e+03 1.23174e+04 2.54299e+01 4.86494e+01 -9.14315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47111e+04 -1.52947e+04 -1.26005e+05 3.11251e+04 -9.48796e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 -8.41456e+00 2.02638e-04 DD step 27916499 load imb.: force 17.4% Step Time Lambda 27916500 558330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14380e+03 1.21801e+04 3.37203e+01 6.40154e+01 -9.01786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52365e+04 -1.53222e+04 -1.25316e+05 3.10795e+04 -9.42362e+04 Temperature Pressure (bar) Constr. rmsd 2.97290e+02 -2.91416e+01 1.88285e-04 DD step 27916999 load imb.: force 18.7% Step Time Lambda 27917000 558340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30595e+03 1.22937e+04 2.25424e+01 5.62857e+01 -9.11210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46719e+04 -1.53909e+04 -1.25505e+05 3.10461e+04 -9.44593e+04 Temperature Pressure (bar) Constr. rmsd 2.96971e+02 -9.13912e+01 2.05277e-04 DD step 27917499 load imb.: force 18.7% Step Time Lambda 27917500 558350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03896e+03 1.23021e+04 2.58316e+01 4.54204e+01 -9.10025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48066e+04 -1.51976e+04 -1.25594e+05 3.11694e+04 -9.44250e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 1.41142e+01 1.96418e-04 DD step 27917999 load imb.: force 23.3% Step Time Lambda 27918000 558360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02781e+03 1.20377e+04 2.10251e+01 4.62103e+01 -9.13790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47037e+04 -1.52855e+04 -1.26236e+05 3.12172e+04 -9.50183e+04 Temperature Pressure (bar) Constr. rmsd 2.98608e+02 -4.27238e+01 1.86915e-04 DD step 27918499 load imb.: force 20.1% Step Time Lambda 27918500 558370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25963e+03 1.21386e+04 3.05309e+01 6.44570e+01 -9.10283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47284e+04 -1.53093e+04 -1.25573e+05 3.14074e+04 -9.41653e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 -7.40126e+00 1.90708e-04 DD step 27918999 load imb.: force 24.2% Step Time Lambda 27919000 558380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21729e+03 1.22401e+04 2.29341e+01 5.61977e+01 -9.09103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51211e+04 -1.52529e+04 -1.25748e+05 3.14562e+04 -9.42916e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 -1.06674e+02 2.03823e-04 DD step 27919499 load imb.: force 20.6% Step Time Lambda 27919500 558390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04403e+03 1.22859e+04 1.54723e+01 4.81486e+01 -9.10446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54072e+04 -1.54691e+04 -1.26527e+05 3.17404e+04 -9.47870e+04 Temperature Pressure (bar) Constr. rmsd 3.03612e+02 2.32728e+01 2.02330e-04 DD step 27919999 load imb.: force 20.3% Step Time Lambda 27920000 558400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04053e+03 1.21758e+04 2.40977e+01 5.32074e+01 -9.17303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50898e+04 -1.51222e+04 -1.26649e+05 3.11122e+04 -9.55365e+04 Temperature Pressure (bar) Constr. rmsd 2.97604e+02 4.45771e+01 1.95526e-04 DD step 27920499 load imb.: force 18.4% Step Time Lambda 27920500 558410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93069e+03 1.22880e+04 3.03770e+01 5.71242e+01 -9.02825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54334e+04 -1.52515e+04 -1.25661e+05 3.11290e+04 -9.45322e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 2.62701e+01 2.04277e-04 DD step 27920999 load imb.: force 18.3% Step Time Lambda 27921000 558420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14307e+03 1.21471e+04 3.85104e+01 5.00472e+01 -9.15235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44710e+04 -1.51656e+04 -1.25781e+05 3.11549e+04 -9.46265e+04 Temperature Pressure (bar) Constr. rmsd 2.98012e+02 -2.42024e+01 1.92822e-04 DD step 27921499 load imb.: force 20.3% Step Time Lambda 27921500 558430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00248e+03 1.22002e+04 3.21146e+01 6.16590e+01 -9.06300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46189e+04 -1.50977e+04 -1.25050e+05 3.12408e+04 -9.38094e+04 Temperature Pressure (bar) Constr. rmsd 2.98833e+02 2.37825e+01 1.93453e-04 DD step 27921999 load imb.: force 20.9% Step Time Lambda 27922000 558440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97785e+03 1.22933e+04 2.25646e+01 7.16607e+01 -9.13490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47927e+04 -1.52694e+04 -1.26046e+05 3.13494e+04 -9.46963e+04 Temperature Pressure (bar) Constr. rmsd 2.99872e+02 4.11659e+01 1.92049e-04 DD step 27922499 load imb.: force 19.4% Step Time Lambda 27922500 558450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06651e+03 1.22506e+04 2.54251e+01 4.79476e+01 -9.10181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46774e+04 -1.52383e+04 -1.25543e+05 3.15061e+04 -9.40372e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 -2.57020e+01 2.03031e-04 DD step 27922999 load imb.: force 20.9% Step Time Lambda 27923000 558460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02849e+03 1.20858e+04 2.79168e+01 6.60842e+01 -9.04566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47114e+04 -1.52372e+04 -1.25197e+05 3.10229e+04 -9.41740e+04 Temperature Pressure (bar) Constr. rmsd 2.96749e+02 -9.10413e+01 1.87851e-04 DD step 27923499 load imb.: force 17.7% Step Time Lambda 27923500 558470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15601e+03 1.22361e+04 3.21860e+01 5.18150e+01 -9.07864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47248e+04 -1.52739e+04 -1.25309e+05 3.17167e+04 -9.35923e+04 Temperature Pressure (bar) Constr. rmsd 3.03385e+02 7.51474e+01 2.01588e-04 DD step 27923999 load imb.: force 18.1% Step Time Lambda 27924000 558480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03674e+03 1.20701e+04 1.80906e+01 8.56145e+01 -9.04212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43120e+04 -1.51479e+04 -1.24671e+05 3.16828e+04 -9.29878e+04 Temperature Pressure (bar) Constr. rmsd 3.03062e+02 8.96030e+01 2.01337e-04 DD step 27924499 load imb.: force 20.7% Step Time Lambda 27924500 558490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07296e+03 1.23600e+04 2.48776e+01 5.78175e+01 -9.08335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47194e+04 -1.52799e+04 -1.25317e+05 3.14144e+04 -9.39027e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 -6.36601e+01 2.00383e-04 DD step 27924999 load imb.: force 18.5% Step Time Lambda 27925000 558500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07732e+03 1.21684e+04 2.58686e+01 8.99004e+01 -9.13812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49490e+04 -1.52211e+04 -1.26190e+05 3.12988e+04 -9.48910e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 1.23204e+02 1.98437e-04 DD step 27925499 load imb.: force 23.7% Step Time Lambda 27925500 558510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21762e+03 1.24357e+04 2.05338e+01 6.24567e+01 -9.12667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52641e+04 -1.52969e+04 -1.26091e+05 3.15890e+04 -9.45024e+04 Temperature Pressure (bar) Constr. rmsd 3.02164e+02 -2.82080e+01 1.94152e-04 DD step 27925999 load imb.: force 18.0% Step Time Lambda 27926000 558520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96919e+03 1.22855e+04 2.02777e+01 7.54053e+01 -9.07626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44567e+04 -1.50759e+04 -1.24945e+05 3.11356e+04 -9.38092e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 -1.34541e+02 1.92317e-04 DD step 27926499 load imb.: force 21.4% Step Time Lambda 27926500 558530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01673e+03 1.24078e+04 2.44024e+01 6.74357e+01 -9.11436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51762e+04 -1.52903e+04 -1.26094e+05 3.14495e+04 -9.46442e+04 Temperature Pressure (bar) Constr. rmsd 3.00830e+02 3.02499e+01 1.99058e-04 DD step 27926999 load imb.: force 20.0% Step Time Lambda 27927000 558540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19012e+03 1.22343e+04 3.56852e+01 5.33497e+01 -9.19410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44780e+04 -1.52664e+04 -1.26172e+05 3.14141e+04 -9.47579e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 -5.29445e+01 1.95620e-04 DD step 27927499 load imb.: force 20.6% Step Time Lambda 27927500 558550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23088e+03 1.21582e+04 4.25725e+01 7.36320e+01 -9.11897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42754e+04 -1.51634e+04 -1.25123e+05 3.14881e+04 -9.36350e+04 Temperature Pressure (bar) Constr. rmsd 3.01199e+02 3.74732e+01 1.92053e-04 DD step 27927999 load imb.: force 21.7% Step Time Lambda 27928000 558560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08181e+03 1.20645e+04 3.25366e+01 5.59609e+01 -9.11783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44025e+04 -1.51802e+04 -1.25526e+05 3.15992e+04 -9.39270e+04 Temperature Pressure (bar) Constr. rmsd 3.02262e+02 -4.25777e+01 1.85884e-04 DD step 27928499 load imb.: force 18.7% Step Time Lambda 27928500 558570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08635e+03 1.22954e+04 3.21969e+01 6.25253e+01 -9.09982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54698e+04 -1.53389e+04 -1.26330e+05 3.10766e+04 -9.52537e+04 Temperature Pressure (bar) Constr. rmsd 2.97263e+02 3.14143e+01 1.98239e-04 DD step 27928999 load imb.: force 18.7% Step Time Lambda 27929000 558580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20199e+03 1.23080e+04 2.23199e+01 5.14125e+01 -9.12086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46622e+04 -1.52320e+04 -1.25519e+05 3.13079e+04 -9.42111e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 1.61926e+01 1.96303e-04 DD step 27929499 load imb.: force 20.1% Step Time Lambda 27929500 558590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25083e+03 1.21305e+04 3.17119e+01 5.85508e+01 -9.06648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46304e+04 -1.53000e+04 -1.25124e+05 3.17883e+04 -9.33353e+04 Temperature Pressure (bar) Constr. rmsd 3.04071e+02 -3.51157e+01 1.91790e-04 DD step 27929999 load imb.: force 21.8% Step Time Lambda 27930000 558600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07582e+03 1.22965e+04 3.63681e+01 4.78029e+01 -9.13488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49981e+04 -1.53541e+04 -1.26244e+05 3.12828e+04 -9.49617e+04 Temperature Pressure (bar) Constr. rmsd 2.99235e+02 2.00579e+01 1.94973e-04 DD step 27930499 load imb.: force 19.0% Step Time Lambda 27930500 558610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96663e+03 1.23179e+04 3.38651e+01 7.05249e+01 -9.14572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47344e+04 -1.53816e+04 -1.26184e+05 3.16685e+04 -9.45158e+04 Temperature Pressure (bar) Constr. rmsd 3.02925e+02 -2.64477e+00 2.01268e-04 DD step 27930999 load imb.: force 18.4% Step Time Lambda 27931000 558620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31074e+03 1.22974e+04 3.19958e+01 5.91186e+01 -9.13002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46763e+04 -1.54165e+04 -1.25694e+05 3.10771e+04 -9.46167e+04 Temperature Pressure (bar) Constr. rmsd 2.97267e+02 -1.08849e+02 1.99526e-04 DD step 27931499 load imb.: force 20.5% Step Time Lambda 27931500 558630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15080e+03 1.23385e+04 1.48055e+01 7.04363e+01 -9.07513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53515e+04 -1.52728e+04 -1.25801e+05 3.14282e+04 -9.43727e+04 Temperature Pressure (bar) Constr. rmsd 3.00626e+02 6.98257e+00 2.04586e-04 DD step 27931999 load imb.: force 17.6% Step Time Lambda 27932000 558640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27269e+03 1.20458e+04 1.70248e+01 4.86059e+01 -9.14031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46143e+04 -1.53129e+04 -1.25946e+05 3.11710e+04 -9.47753e+04 Temperature Pressure (bar) Constr. rmsd 2.98165e+02 1.25589e+01 1.87838e-04 DD step 27932499 load imb.: force 19.9% Step Time Lambda 27932500 558650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98146e+03 1.21897e+04 2.10693e+01 5.60076e+01 -9.11378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48541e+04 -1.51537e+04 -1.25897e+05 3.16799e+04 -9.42175e+04 Temperature Pressure (bar) Constr. rmsd 3.03034e+02 9.24913e+01 1.99175e-04 DD step 27932999 load imb.: force 20.3% Step Time Lambda 27933000 558660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93880e+03 1.24161e+04 3.04207e+01 6.33766e+01 -9.09058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50173e+04 -1.53689e+04 -1.25843e+05 3.12577e+04 -9.45857e+04 Temperature Pressure (bar) Constr. rmsd 2.98995e+02 -8.51613e+01 1.89528e-04 DD step 27933499 load imb.: force 20.3% Step Time Lambda 27933500 558670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04300e+03 1.23865e+04 2.96374e+01 6.51226e+01 -9.10359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48200e+04 -1.52402e+04 -1.25572e+05 3.15577e+04 -9.40142e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 -4.39926e+01 1.85005e-04 DD step 27933999 load imb.: force 19.0% Step Time Lambda 27934000 558680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21895e+03 1.23638e+04 5.10163e+01 5.47019e+01 -9.14684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49762e+04 -1.53563e+04 -1.26112e+05 3.15136e+04 -9.45988e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 -2.53977e+01 2.01030e-04 DD step 27934499 load imb.: force 22.3% Step Time Lambda 27934500 558690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86867e+03 1.23453e+04 2.89906e+01 6.28400e+01 -9.14765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51430e+04 -1.52146e+04 -1.26528e+05 3.14133e+04 -9.51151e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 2.78362e+01 1.97366e-04 DD step 27934999 load imb.: force 19.3% Step Time Lambda 27935000 558700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84147e+03 1.20817e+04 3.70283e+01 7.48860e+01 -9.11777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44149e+04 -1.50895e+04 -1.25647e+05 3.15185e+04 -9.41286e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 1.06408e+02 2.03632e-04 DD step 27935499 load imb.: force 15.8% Step Time Lambda 27935500 558710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16995e+03 1.22497e+04 2.90421e+01 6.05972e+01 -9.15902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46723e+04 -1.52427e+04 -1.25996e+05 3.13495e+04 -9.46464e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 -1.12275e+02 2.07294e-04 DD step 27935999 load imb.: force 19.1% Step Time Lambda 27936000 558720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95899e+03 1.22185e+04 2.17299e+01 6.82598e+01 -9.17070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44971e+04 -1.52455e+04 -1.26182e+05 3.14294e+04 -9.47527e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 3.57344e+01 1.99311e-04 DD step 27936499 load imb.: force 22.5% Step Time Lambda 27936500 558730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84213e+03 1.22802e+04 2.68669e+01 7.53218e+01 -9.09839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55202e+04 -1.52402e+04 -1.26520e+05 3.14973e+04 -9.50225e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 -7.51918e+00 1.91475e-04 DD step 27936999 load imb.: force 19.1% Step Time Lambda 27937000 558740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30220e+03 1.22043e+04 2.94646e+01 4.46245e+01 -9.10874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48888e+04 -1.51645e+04 -1.25560e+05 3.09222e+04 -9.46380e+04 Temperature Pressure (bar) Constr. rmsd 2.95786e+02 -1.18918e+02 1.96242e-04 DD step 27937499 load imb.: force 21.0% Step Time Lambda 27937500 558750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18522e+03 1.18911e+04 3.44785e+01 4.60759e+01 -9.12184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43488e+04 -1.51502e+04 -1.25560e+05 3.14173e+04 -9.41431e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 7.16697e+01 1.90280e-04 DD step 27937999 load imb.: force 20.9% Step Time Lambda 27938000 558760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09557e+03 1.22192e+04 2.73953e+01 5.38896e+01 -9.13678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44500e+04 -1.52806e+04 -1.25702e+05 3.18868e+04 -9.38155e+04 Temperature Pressure (bar) Constr. rmsd 3.05013e+02 -1.19003e+02 2.12278e-04 DD step 27938499 load imb.: force 21.1% Step Time Lambda 27938500 558770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11675e+03 1.22892e+04 2.93707e+01 5.38564e+01 -9.11860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49708e+04 -1.52516e+04 -1.25919e+05 3.09328e+04 -9.49864e+04 Temperature Pressure (bar) Constr. rmsd 2.95887e+02 1.43321e+02 1.94241e-04 DD step 27938999 load imb.: force 20.0% Step Time Lambda 27939000 558780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88900e+03 1.23503e+04 4.97717e+01 5.50841e+01 -9.07786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46549e+04 -1.52417e+04 -1.25331e+05 3.13140e+04 -9.40170e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 -1.21843e+01 1.99704e-04 DD step 27939499 load imb.: force 21.1% Step Time Lambda 27939500 558790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95779e+03 1.23089e+04 3.76235e+01 6.55396e+01 -9.05594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44937e+04 -1.53095e+04 -1.24993e+05 3.11971e+04 -9.37955e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 -1.66767e+01 1.93142e-04 DD step 27939999 load imb.: force 20.6% Step Time Lambda 27940000 558800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73853e+03 1.24196e+04 1.64385e+01 8.17610e+01 -9.10273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49189e+04 -1.52664e+04 -1.25956e+05 3.13507e+04 -9.46057e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 -4.64011e+01 2.07457e-04 DD step 27940499 load imb.: force 20.0% Step Time Lambda 27940500 558810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00436e+03 1.24255e+04 5.11742e+01 7.03345e+01 -9.11392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49431e+04 -1.52978e+04 -1.25829e+05 3.19201e+04 -9.39086e+04 Temperature Pressure (bar) Constr. rmsd 3.05331e+02 -1.00331e+01 1.90283e-04 DD step 27940999 load imb.: force 18.0% Step Time Lambda 27941000 558820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07758e+03 1.21993e+04 2.95827e+01 5.18387e+01 -9.10050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45392e+04 -1.51248e+04 -1.25311e+05 3.16870e+04 -9.36237e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 -4.78329e+01 2.01966e-04 DD step 27941499 load imb.: force 18.4% Step Time Lambda 27941500 558830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09472e+03 1.23095e+04 2.65017e+01 6.88734e+01 -9.16182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43248e+04 -1.52709e+04 -1.25714e+05 3.11356e+04 -9.45788e+04 Temperature Pressure (bar) Constr. rmsd 2.97827e+02 -6.83618e+01 1.95212e-04 DD step 27941999 load imb.: force 19.6% Step Time Lambda 27942000 558840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06402e+03 1.21843e+04 2.24537e+01 4.95324e+01 -9.06079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48523e+04 -1.52326e+04 -1.25373e+05 3.14932e+04 -9.38794e+04 Temperature Pressure (bar) Constr. rmsd 3.01248e+02 -2.28922e+01 2.10744e-04 DD step 27942499 load imb.: force 21.2% Step Time Lambda 27942500 558850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06044e+03 1.23639e+04 3.94089e+01 5.51138e+01 -9.11493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44623e+04 -1.51135e+04 -1.25206e+05 3.13440e+04 -9.38623e+04 Temperature Pressure (bar) Constr. rmsd 2.99821e+02 -3.93663e+01 1.90010e-04 DD step 27942999 load imb.: force 20.3% Step Time Lambda 27943000 558860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90696e+03 1.22535e+04 2.16585e+01 7.67924e+01 -9.10061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48228e+04 -1.51232e+04 -1.25693e+05 3.13626e+04 -9.43305e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 -7.55833e+01 1.95012e-04 DD step 27943499 load imb.: force 19.4% Step Time Lambda 27943500 558870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01687e+03 1.24030e+04 2.38962e+01 7.39264e+01 -9.06067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47225e+04 -1.52553e+04 -1.25067e+05 3.14656e+04 -9.36011e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 -1.38160e+01 1.99695e-04 DD step 27943999 load imb.: force 22.2% Step Time Lambda 27944000 558880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16136e+03 1.23575e+04 2.54182e+01 8.38191e+01 -9.12055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48178e+04 -1.53622e+04 -1.25757e+05 3.14602e+04 -9.42972e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 -1.25177e+01 2.12137e-04 DD step 27944499 load imb.: force 19.6% Step Time Lambda 27944500 558890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03485e+03 1.21653e+04 1.99296e+01 5.16329e+01 -9.10009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50743e+04 -1.50852e+04 -1.25889e+05 3.10779e+04 -9.48108e+04 Temperature Pressure (bar) Constr. rmsd 2.97275e+02 -2.36683e+01 1.91973e-04 DD step 27944999 load imb.: force 21.5% Step Time Lambda 27945000 558900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88990e+03 1.25561e+04 3.59777e+01 4.97311e+01 -9.10327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48862e+04 -1.52779e+04 -1.25665e+05 3.17681e+04 -9.38970e+04 Temperature Pressure (bar) Constr. rmsd 3.03877e+02 -5.68836e+01 2.12395e-04 DD step 27945499 load imb.: force 24.8% Step Time Lambda 27945500 558910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10564e+03 1.23378e+04 3.24132e+01 5.40898e+01 -9.11376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53261e+04 -1.53872e+04 -1.26321e+05 3.13133e+04 -9.50076e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 -1.27635e+01 1.87612e-04 DD step 27945999 load imb.: force 23.9% Step Time Lambda 27946000 558920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11228e+03 1.20793e+04 2.13312e+01 6.67015e+01 -9.10632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47561e+04 -1.52917e+04 -1.25831e+05 3.11865e+04 -9.46449e+04 Temperature Pressure (bar) Constr. rmsd 2.98314e+02 1.24721e+01 1.94044e-04 DD step 27946499 load imb.: force 20.9% Step Time Lambda 27946500 558930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22379e+03 1.19070e+04 3.03322e+01 7.37447e+01 -9.11833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41702e+04 -1.51825e+04 -1.25301e+05 3.11860e+04 -9.41152e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 2.04584e+01 1.90151e-04 Writing checkpoint, step 27946690 at Fri Nov 28 07:02:35 2014 DD step 27946999 load imb.: force 24.1% Step Time Lambda 27947000 558940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42163e+03 1.22669e+04 3.34241e+01 6.12265e+01 -9.09542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50760e+04 -1.53600e+04 -1.25607e+05 3.15220e+04 -9.40850e+04 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 -1.01540e+02 1.98392e-04 DD step 27947499 load imb.: force 22.8% Step Time Lambda 27947500 558950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88139e+03 1.22281e+04 1.93472e+01 6.62245e+01 -9.08336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51533e+04 -1.52017e+04 -1.25994e+05 3.10280e+04 -9.49656e+04 Temperature Pressure (bar) Constr. rmsd 2.96798e+02 9.42940e+01 1.90260e-04 DD step 27947999 load imb.: force 18.7% Step Time Lambda 27948000 558960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14514e+03 1.21696e+04 4.19741e+01 7.51435e+01 -9.09168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51420e+04 -1.52539e+04 -1.25881e+05 3.16994e+04 -9.41816e+04 Temperature Pressure (bar) Constr. rmsd 3.03220e+02 2.45664e+01 2.02552e-04 DD step 27948499 load imb.: force 25.7% Step Time Lambda 27948500 558970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21053e+03 1.21166e+04 2.81120e+01 6.58356e+01 -9.09891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46919e+04 -1.52152e+04 -1.25475e+05 3.19393e+04 -9.35358e+04 Temperature Pressure (bar) Constr. rmsd 3.05515e+02 -5.49843e+01 1.91969e-04 DD step 27948999 load imb.: force 23.4% Step Time Lambda 27949000 558980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11692e+03 1.22605e+04 2.51879e+01 6.73944e+01 -9.15804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48804e+04 -1.52259e+04 -1.26217e+05 3.12948e+04 -9.49221e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 -1.81399e+01 1.87050e-04 DD step 27949499 load imb.: force 24.0% Step Time Lambda 27949500 558990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20835e+03 1.21705e+04 2.51782e+01 6.20761e+01 -9.13478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43948e+04 -1.51219e+04 -1.25398e+05 3.16202e+04 -9.37782e+04 Temperature Pressure (bar) Constr. rmsd 3.02462e+02 5.41203e+01 1.93418e-04 DD step 27949999 load imb.: force 24.5% Step Time Lambda 27950000 559000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10320e+03 1.23048e+04 1.87097e+01 7.71485e+01 -9.09020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43277e+04 -1.52990e+04 -1.25025e+05 3.13958e+04 -9.36292e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 -7.52775e+01 1.94404e-04 DD step 27950499 load imb.: force 21.0% Step Time Lambda 27950500 559010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02597e+03 1.22634e+04 4.48051e+01 8.07756e+01 -9.09377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46093e+04 -1.52221e+04 -1.25354e+05 3.16564e+04 -9.36978e+04 Temperature Pressure (bar) Constr. rmsd 3.02809e+02 -2.21044e+01 1.97876e-04 DD step 27950999 load imb.: force 19.7% Step Time Lambda 27951000 559020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13125e+03 1.23118e+04 4.43000e+01 6.50239e+01 -9.12501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48319e+04 -1.53403e+04 -1.25870e+05 3.17841e+04 -9.40858e+04 Temperature Pressure (bar) Constr. rmsd 3.04031e+02 -8.10427e+01 2.11774e-04 DD step 27951499 load imb.: force 20.5% Step Time Lambda 27951500 559030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15443e+03 1.24366e+04 3.71633e+01 4.81381e+01 -9.14409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51451e+04 -1.52677e+04 -1.26177e+05 3.14484e+04 -9.47289e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 -9.78876e+00 1.98193e-04 DD step 27951999 load imb.: force 17.4% Step Time Lambda 27952000 559040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14879e+03 1.20999e+04 3.35193e+01 5.64233e+01 -9.06738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45028e+04 -1.50949e+04 -1.24933e+05 3.14504e+04 -9.34824e+04 Temperature Pressure (bar) Constr. rmsd 3.00839e+02 2.84751e+01 2.11689e-04 DD step 27952499 load imb.: force 22.4% Step Time Lambda 27952500 559050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22109e+03 1.21869e+04 2.74619e+01 6.57500e+01 -9.07442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51098e+04 -1.51991e+04 -1.25552e+05 3.10098e+04 -9.45422e+04 Temperature Pressure (bar) Constr. rmsd 2.96624e+02 5.82443e+01 1.91328e-04 DD step 27952999 load imb.: force 23.0% Step Time Lambda 27953000 559060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10394e+03 1.23171e+04 1.92149e+01 7.39618e+01 -9.12477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44730e+04 -1.52516e+04 -1.25458e+05 3.13207e+04 -9.41375e+04 Temperature Pressure (bar) Constr. rmsd 2.99597e+02 -9.13457e+01 1.86938e-04 DD step 27953499 load imb.: force 17.6% Step Time Lambda 27953500 559070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21653e+03 1.20992e+04 1.66554e+01 5.22838e+01 -9.11371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43502e+04 -1.51743e+04 -1.25277e+05 3.16735e+04 -9.36033e+04 Temperature Pressure (bar) Constr. rmsd 3.02973e+02 -2.81911e+00 1.95077e-04 DD step 27953999 load imb.: force 23.9% Step Time Lambda 27954000 559080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93879e+03 1.20786e+04 2.02590e+01 4.83587e+01 -9.10933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44777e+04 -1.51014e+04 -1.25586e+05 3.12706e+04 -9.43159e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 -5.91783e+01 1.94154e-04 DD step 27954499 load imb.: force 22.2% Step Time Lambda 27954500 559090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01737e+03 1.22038e+04 3.46023e+01 6.56624e+01 -9.17634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39417e+04 -1.52095e+04 -1.25593e+05 3.11653e+04 -9.44280e+04 Temperature Pressure (bar) Constr. rmsd 2.98112e+02 -4.39893e+01 1.92302e-04 DD step 27954999 load imb.: force 22.7% Step Time Lambda 27955000 559100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12248e+03 1.22293e+04 1.75635e+01 8.14089e+01 -9.11773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53989e+04 -1.52708e+04 -1.26396e+05 3.09011e+04 -9.54952e+04 Temperature Pressure (bar) Constr. rmsd 2.95584e+02 -7.92716e+01 1.97663e-04 DD step 27955499 load imb.: force 21.1% Step Time Lambda 27955500 559110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05205e+03 1.21488e+04 3.32052e+01 7.68729e+01 -9.15363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44492e+04 -1.52733e+04 -1.25948e+05 3.14635e+04 -9.44844e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 1.87674e+00 1.93195e-04 DD step 27955999 load imb.: force 22.0% Step Time Lambda 27956000 559120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16371e+03 1.21372e+04 2.41846e+01 5.89023e+01 -9.13486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46601e+04 -1.52089e+04 -1.25834e+05 3.14716e+04 -9.43620e+04 Temperature Pressure (bar) Constr. rmsd 3.01041e+02 5.37225e+01 1.96832e-04 DD step 27956499 load imb.: force 18.7% Step Time Lambda 27956500 559130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01653e+03 1.22680e+04 3.78778e+01 4.46983e+01 -9.12047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51223e+04 -1.51640e+04 -1.26124e+05 3.18811e+04 -9.42429e+04 Temperature Pressure (bar) Constr. rmsd 3.04958e+02 -1.77633e+01 2.10898e-04 DD step 27956999 load imb.: force 24.5% Step Time Lambda 27957000 559140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24749e+03 1.23531e+04 2.21096e+01 5.75277e+01 -9.14083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56597e+04 -1.54130e+04 -1.26801e+05 3.19015e+04 -9.48993e+04 Temperature Pressure (bar) Constr. rmsd 3.05154e+02 5.35350e+01 1.94539e-04 DD step 27957499 load imb.: force 22.4% Step Time Lambda 27957500 559150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08104e+03 1.22048e+04 3.08978e+01 5.00422e+01 -9.15292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42177e+04 -1.50776e+04 -1.25458e+05 3.11563e+04 -9.43014e+04 Temperature Pressure (bar) Constr. rmsd 2.98026e+02 -2.94702e+01 1.91231e-04 DD step 27957999 load imb.: force 22.6% Step Time Lambda 27958000 559160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19303e+03 1.22881e+04 1.67868e+01 5.44135e+01 -9.09864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48224e+04 -1.51977e+04 -1.25454e+05 3.09921e+04 -9.44621e+04 Temperature Pressure (bar) Constr. rmsd 2.96455e+02 6.50922e+01 1.92687e-04 DD step 27958499 load imb.: force 19.2% Step Time Lambda 27958500 559170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08821e+03 1.23113e+04 2.74522e+01 4.87015e+01 -9.08214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49553e+04 -1.53651e+04 -1.25666e+05 3.13310e+04 -9.43352e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 6.79394e+01 1.92741e-04 DD step 27958999 load imb.: force 28.5% Step Time Lambda 27959000 559180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03830e+03 1.23547e+04 2.50668e+01 6.33982e+01 -9.08365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55162e+04 -1.52056e+04 -1.26077e+05 3.13761e+04 -9.47008e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 3.70998e+01 1.85805e-04 DD step 27959499 load imb.: force 18.7% Step Time Lambda 27959500 559190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12234e+03 1.22924e+04 1.92237e+01 5.69216e+01 -9.11494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38920e+04 -1.51482e+04 -1.24699e+05 3.14080e+04 -9.32907e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 -6.71837e+01 1.98660e-04 DD step 27959999 load imb.: force 19.9% Step Time Lambda 27960000 559200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09721e+03 1.21388e+04 1.80864e+01 5.65254e+01 -9.13045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46440e+04 -1.51503e+04 -1.25788e+05 3.13009e+04 -9.44874e+04 Temperature Pressure (bar) Constr. rmsd 2.99408e+02 -1.39484e+02 2.04980e-04 DD step 27960499 load imb.: force 22.0% Step Time Lambda 27960500 559210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02291e+03 1.22241e+04 2.95373e+01 6.12065e+01 -9.17860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45928e+04 -1.51964e+04 -1.26238e+05 3.10943e+04 -9.51432e+04 Temperature Pressure (bar) Constr. rmsd 2.97432e+02 -7.85206e+01 1.97812e-04 DD step 27960999 load imb.: force 20.7% Step Time Lambda 27961000 559220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15470e+03 1.22898e+04 2.39119e+01 5.39762e+01 -9.10586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53842e+04 -1.53240e+04 -1.26245e+05 3.13655e+04 -9.48790e+04 Temperature Pressure (bar) Constr. rmsd 3.00027e+02 -4.58053e+01 1.97320e-04 DD step 27961499 load imb.: force 17.8% Step Time Lambda 27961500 559230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04769e+03 1.23496e+04 4.02874e+01 6.54923e+01 -9.14054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46496e+04 -1.52969e+04 -1.25849e+05 3.18928e+04 -9.39560e+04 Temperature Pressure (bar) Constr. rmsd 3.05071e+02 -3.14915e+01 1.97533e-04 DD step 27961999 load imb.: force 21.0% Step Time Lambda 27962000 559240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16602e+03 1.24480e+04 2.64569e+01 6.64408e+01 -9.13325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48732e+04 -1.53637e+04 -1.25862e+05 3.11109e+04 -9.47515e+04 Temperature Pressure (bar) Constr. rmsd 2.97591e+02 -9.81354e-01 2.03408e-04 DD step 27962499 load imb.: force 20.8% Step Time Lambda 27962500 559250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94521e+03 1.24601e+04 1.65534e+01 6.34445e+01 -9.05480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52135e+04 -1.53064e+04 -1.25583e+05 3.13062e+04 -9.42765e+04 Temperature Pressure (bar) Constr. rmsd 2.99459e+02 4.91214e+01 2.05439e-04 DD step 27962999 load imb.: force 18.8% Step Time Lambda 27963000 559260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45646e+03 1.23395e+04 2.26776e+01 6.53382e+01 -9.15550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53942e+04 -1.54532e+04 -1.26518e+05 3.18005e+04 -9.47179e+04 Temperature Pressure (bar) Constr. rmsd 3.04187e+02 -1.11270e+01 1.95713e-04 DD step 27963499 load imb.: force 20.8% Step Time Lambda 27963500 559270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05290e+03 1.24213e+04 2.55662e+01 5.75995e+01 -9.05820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52813e+04 -1.53167e+04 -1.25623e+05 3.12112e+04 -9.44114e+04 Temperature Pressure (bar) Constr. rmsd 2.98551e+02 -6.82612e+01 1.89276e-04 DD step 27963999 load imb.: force 19.7% Step Time Lambda 27964000 559280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89527e+03 1.23892e+04 3.07884e+01 3.98036e+01 -9.14756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46698e+04 -1.51383e+04 -1.25929e+05 3.11035e+04 -9.48252e+04 Temperature Pressure (bar) Constr. rmsd 2.97520e+02 1.64696e+01 1.92483e-04 DD step 27964499 load imb.: force 18.2% Step Time Lambda 27964500 559290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21790e+03 1.21774e+04 1.03688e+01 4.63307e+01 -9.11912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50619e+04 -1.52346e+04 -1.26036e+05 3.12386e+04 -9.47971e+04 Temperature Pressure (bar) Constr. rmsd 2.98812e+02 2.57275e+00 2.05321e-04 DD step 27964999 load imb.: force 19.7% Step Time Lambda 27965000 559300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05585e+03 1.22822e+04 2.86216e+01 7.17959e+01 -9.11649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51814e+04 -1.51609e+04 -1.26069e+05 3.12419e+04 -9.48268e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 1.18707e+02 1.90909e-04 DD step 27965499 load imb.: force 17.7% Step Time Lambda 27965500 559310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05530e+03 1.21597e+04 3.23786e+01 4.96418e+01 -9.12770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47996e+04 -1.52220e+04 -1.26002e+05 3.14617e+04 -9.45398e+04 Temperature Pressure (bar) Constr. rmsd 3.00947e+02 -1.56288e+01 2.04676e-04 DD step 27965999 load imb.: force 19.4% Step Time Lambda 27966000 559320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99907e+03 1.23607e+04 2.76781e+01 5.75689e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46860e+04 -1.52587e+04 -1.25718e+05 3.09756e+04 -9.47428e+04 Temperature Pressure (bar) Constr. rmsd 2.96297e+02 3.91902e+01 1.92011e-04 DD step 27966499 load imb.: force 19.0% Step Time Lambda 27966500 559330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22847e+03 1.23941e+04 3.68448e+01 6.19794e+01 -9.13527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53749e+04 -1.53204e+04 -1.26327e+05 3.17195e+04 -9.46072e+04 Temperature Pressure (bar) Constr. rmsd 3.03413e+02 3.53694e+00 1.96401e-04 DD step 27966999 load imb.: force 23.6% Step Time Lambda 27967000 559340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05173e+03 1.22147e+04 3.61748e+01 6.95549e+01 -9.09654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44448e+04 -1.52802e+04 -1.25318e+05 3.14307e+04 -9.38876e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 -5.20715e+01 1.92448e-04 DD step 27967499 load imb.: force 22.4% Step Time Lambda 27967500 559350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03733e+03 1.22556e+04 2.96287e+01 5.50109e+01 -9.11202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46192e+04 -1.52904e+04 -1.25652e+05 3.11868e+04 -9.44654e+04 Temperature Pressure (bar) Constr. rmsd 2.98317e+02 3.57794e+01 1.95582e-04 DD step 27967999 load imb.: force 18.8% Step Time Lambda 27968000 559360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10095e+03 1.23332e+04 3.54707e+01 8.01335e+01 -9.12497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47565e+04 -1.52665e+04 -1.25723e+05 3.18662e+04 -9.38567e+04 Temperature Pressure (bar) Constr. rmsd 3.04816e+02 -4.15085e+01 2.00622e-04 DD step 27968499 load imb.: force 19.4% Step Time Lambda 27968500 559370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80687e+03 1.22983e+04 2.49632e+01 5.64084e+01 -9.11034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44388e+04 -1.51667e+04 -1.25522e+05 3.08588e+04 -9.46637e+04 Temperature Pressure (bar) Constr. rmsd 2.95179e+02 3.22880e+01 1.98304e-04 DD step 27968999 load imb.: force 23.3% Step Time Lambda 27969000 559380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12428e+03 1.22770e+04 3.65883e+01 7.28997e+01 -9.13728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48249e+04 -1.52201e+04 -1.25907e+05 3.10344e+04 -9.48725e+04 Temperature Pressure (bar) Constr. rmsd 2.96859e+02 -4.07715e+01 1.90116e-04 DD step 27969499 load imb.: force 27.1% Step Time Lambda 27969500 559390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94720e+03 1.21527e+04 3.62046e+01 5.54880e+01 -9.12207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49782e+04 -1.51414e+04 -1.26149e+05 3.18163e+04 -9.43324e+04 Temperature Pressure (bar) Constr. rmsd 3.04338e+02 -1.99046e+01 1.98432e-04 DD step 27969999 load imb.: force 19.4% Step Time Lambda 27970000 559400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04196e+03 1.20986e+04 3.62327e+01 5.92113e+01 -9.09088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43391e+04 -1.51082e+04 -1.25120e+05 3.13871e+04 -9.37328e+04 Temperature Pressure (bar) Constr. rmsd 3.00233e+02 6.57418e+00 2.00079e-04 DD step 27970499 load imb.: force 19.3% Step Time Lambda 27970500 559410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11724e+03 1.21498e+04 2.37743e+01 4.66740e+01 -9.16120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47654e+04 -1.52538e+04 -1.26294e+05 3.09461e+04 -9.53476e+04 Temperature Pressure (bar) Constr. rmsd 2.96015e+02 8.08682e+01 1.84417e-04 DD step 27970999 load imb.: force 23.6% Step Time Lambda 27971000 559420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20198e+03 1.24254e+04 3.00081e+01 7.18050e+01 -9.15057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.53271e+04 -1.25877e+05 3.16079e+04 -9.42693e+04 Temperature Pressure (bar) Constr. rmsd 3.02345e+02 -2.67451e+01 1.96232e-04 DD step 27971499 load imb.: force 26.2% Step Time Lambda 27971500 559430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02225e+03 1.21697e+04 2.25305e+01 9.38258e+01 -9.10224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52067e+04 -1.52905e+04 -1.26211e+05 3.14873e+04 -9.47240e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 5.51894e+01 2.07650e-04 DD step 27971999 load imb.: force 18.2% Step Time Lambda 27972000 559440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73113e+03 1.22950e+04 1.91770e+01 4.29230e+01 -9.14495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49154e+04 -1.52232e+04 -1.26500e+05 3.12424e+04 -9.52576e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 2.48814e+01 1.97500e-04 DD step 27972499 load imb.: force 22.0% Step Time Lambda 27972500 559450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98530e+03 1.23010e+04 3.12897e+01 5.12501e+01 -9.10796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47160e+04 -1.52429e+04 -1.25670e+05 3.14315e+04 -9.42381e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 -7.75466e+01 1.91173e-04 DD step 27972999 load imb.: force 19.4% Step Time Lambda 27973000 559460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02893e+03 1.23063e+04 2.26347e+01 7.56235e+01 -9.17883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48053e+04 -1.51183e+04 -1.26278e+05 3.16109e+04 -9.46675e+04 Temperature Pressure (bar) Constr. rmsd 3.02374e+02 2.45175e+01 1.92499e-04 DD step 27973499 load imb.: force 19.0% Step Time Lambda 27973500 559470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11217e+03 1.23554e+04 3.06003e+01 4.95146e+01 -9.11348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51149e+04 -1.53858e+04 -1.26088e+05 3.11282e+04 -9.49597e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 1.18731e+02 2.05202e-04 DD step 27973999 load imb.: force 20.1% Step Time Lambda 27974000 559480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15208e+03 1.25259e+04 2.58110e+01 4.70365e+01 -9.13896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54204e+04 -1.53539e+04 -1.26413e+05 3.10836e+04 -9.53295e+04 Temperature Pressure (bar) Constr. rmsd 2.97330e+02 -1.01483e+02 2.00544e-04 DD step 27974499 load imb.: force 20.8% Step Time Lambda 27974500 559490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09397e+03 1.22587e+04 2.90897e+01 5.54759e+01 -9.13333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49148e+04 -1.51420e+04 -1.25953e+05 3.11795e+04 -9.47734e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 7.67575e+01 1.84536e-04 DD step 27974999 load imb.: force 19.3% Step Time Lambda 27975000 559500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04286e+03 1.22021e+04 2.52678e+01 6.28101e+01 -9.06891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51988e+04 -1.52563e+04 -1.25811e+05 3.15939e+04 -9.42173e+04 Temperature Pressure (bar) Constr. rmsd 3.02211e+02 -4.15935e+00 2.16467e-04 DD step 27975499 load imb.: force 28.7% Step Time Lambda 27975500 559510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12446e+03 1.22319e+04 3.14230e+01 5.64956e+01 -9.09966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48219e+04 -1.52998e+04 -1.25674e+05 3.18885e+04 -9.37854e+04 Temperature Pressure (bar) Constr. rmsd 3.05029e+02 -4.13855e+01 1.91171e-04 DD step 27975999 load imb.: force 19.6% Step Time Lambda 27976000 559520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30667e+03 1.23643e+04 2.82261e+01 4.91848e+01 -9.18740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49390e+04 -1.54292e+04 -1.26494e+05 3.13261e+04 -9.51677e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 7.13964e+01 1.92301e-04 DD step 27976499 load imb.: force 21.6% Step Time Lambda 27976500 559530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99596e+03 1.22618e+04 2.23805e+01 7.32586e+01 -9.12827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49255e+04 -1.53822e+04 -1.26237e+05 3.12848e+04 -9.49521e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 -1.10983e+02 2.05126e-04 DD step 27976999 load imb.: force 20.8% Step Time Lambda 27977000 559540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95618e+03 1.23465e+04 2.83013e+01 5.33616e+01 -9.12661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45419e+04 -1.51741e+04 -1.25598e+05 3.11593e+04 -9.44383e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 3.32221e+01 2.07928e-04 DD step 27977499 load imb.: force 19.7% Step Time Lambda 27977500 559550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05412e+03 1.21499e+04 1.80618e+01 6.47325e+01 -9.06938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46480e+04 -1.50553e+04 -1.25110e+05 3.14858e+04 -9.36246e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 2.61479e+01 1.99625e-04 DD step 27977999 load imb.: force 24.6% Step Time Lambda 27978000 559560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99010e+03 1.22019e+04 4.75022e+01 7.37557e+01 -9.07152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54649e+04 -1.51647e+04 -1.26032e+05 3.11958e+04 -9.48358e+04 Temperature Pressure (bar) Constr. rmsd 2.98403e+02 8.48343e+01 2.02059e-04 DD step 27978499 load imb.: force 21.7% Step Time Lambda 27978500 559570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08158e+03 1.21525e+04 3.23864e+01 6.36397e+01 -9.12366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46184e+04 -1.52681e+04 -1.25793e+05 3.06741e+04 -9.51188e+04 Temperature Pressure (bar) Constr. rmsd 2.93413e+02 1.40894e+01 1.94797e-04 DD step 27978999 load imb.: force 19.8% Step Time Lambda 27979000 559580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17393e+03 1.23128e+04 4.20155e+01 7.49243e+01 -9.13845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53064e+04 -1.52836e+04 -1.26371e+05 3.13898e+04 -9.49811e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 2.87829e+01 1.93312e-04 DD step 27979499 load imb.: force 23.7% Step Time Lambda 27979500 559590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96244e+03 1.22845e+04 3.04086e+01 7.56747e+01 -9.11254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46951e+04 -1.52346e+04 -1.25702e+05 3.15110e+04 -9.41911e+04 Temperature Pressure (bar) Constr. rmsd 3.01418e+02 -7.64618e+01 1.91558e-04 DD step 27979999 load imb.: force 19.6% Step Time Lambda 27980000 559600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95154e+03 1.20800e+04 3.54132e+01 7.33190e+01 -9.09317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51816e+04 -1.51277e+04 -1.26101e+05 3.14111e+04 -9.46896e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 4.34780e+00 1.92383e-04 DD step 27980499 load imb.: force 25.4% Step Time Lambda 27980500 559610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22636e+03 1.25529e+04 3.48674e+01 7.18546e+01 -9.14568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49866e+04 -1.53398e+04 -1.25897e+05 3.18341e+04 -9.40631e+04 Temperature Pressure (bar) Constr. rmsd 3.04509e+02 4.09073e+00 1.98405e-04 DD step 27980999 load imb.: force 18.3% Step Time Lambda 27981000 559620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98608e+03 1.23097e+04 3.17779e+01 5.61908e+01 -9.12301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43505e+04 -1.51234e+04 -1.25320e+05 3.16628e+04 -9.36574e+04 Temperature Pressure (bar) Constr. rmsd 3.02871e+02 1.69786e+01 2.00386e-04 DD step 27981499 load imb.: force 19.4% Step Time Lambda 27981500 559630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03567e+03 1.21316e+04 3.26068e+01 5.11227e+01 -9.16042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47607e+04 -1.51412e+04 -1.26255e+05 3.12091e+04 -9.50462e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 4.14185e+00 2.00394e-04 DD step 27981999 load imb.: force 21.8% Step Time Lambda 27982000 559640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03382e+03 1.22550e+04 3.03224e+01 4.79342e+01 -9.12421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52810e+04 -1.51945e+04 -1.26351e+05 3.14248e+04 -9.49257e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 -4.49294e+01 1.95750e-04 DD step 27982499 load imb.: force 17.2% Step Time Lambda 27982500 559650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21887e+03 1.22876e+04 3.23350e+01 6.26026e+01 -9.12194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46303e+04 -1.51717e+04 -1.25420e+05 3.15704e+04 -9.38496e+04 Temperature Pressure (bar) Constr. rmsd 3.01986e+02 -5.33891e+01 1.92349e-04 DD step 27982999 load imb.: force 20.8% Step Time Lambda 27983000 559660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23380e+03 1.22355e+04 3.56207e+01 5.57347e+01 -9.14286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47960e+04 -1.52987e+04 -1.25963e+05 3.15099e+04 -9.44527e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 5.64007e+01 1.95984e-04 DD step 27983499 load imb.: force 18.5% Step Time Lambda 27983500 559670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96538e+03 1.22559e+04 2.55470e+01 7.83339e+01 -9.11733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44555e+04 -1.51249e+04 -1.25429e+05 3.13021e+04 -9.41265e+04 Temperature Pressure (bar) Constr. rmsd 2.99420e+02 -1.10404e+02 2.02253e-04 DD step 27983999 load imb.: force 20.5% Step Time Lambda 27984000 559680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06229e+03 1.22358e+04 1.96454e+01 7.16212e+01 -9.12230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48624e+04 -1.52635e+04 -1.25960e+05 3.14536e+04 -9.45060e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 -7.49738e+01 1.99456e-04 DD step 27984499 load imb.: force 20.8% Step Time Lambda 27984500 559690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11484e+03 1.21768e+04 3.28536e+01 5.36103e+01 -9.15679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48753e+04 -1.53600e+04 -1.26425e+05 3.12169e+04 -9.52081e+04 Temperature Pressure (bar) Constr. rmsd 2.98605e+02 2.29757e+01 1.94586e-04 DD step 27984999 load imb.: force 19.7% Step Time Lambda 27985000 559700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08817e+03 1.22800e+04 2.48953e+01 7.67516e+01 -9.10774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49170e+04 -1.52621e+04 -1.25787e+05 3.16013e+04 -9.41854e+04 Temperature Pressure (bar) Constr. rmsd 3.02281e+02 1.06300e+01 1.94932e-04 DD step 27985499 load imb.: force 23.4% Step Time Lambda 27985500 559710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01977e+03 1.22697e+04 2.98849e+01 5.58365e+01 -9.11680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49847e+04 -1.51788e+04 -1.25956e+05 3.14665e+04 -9.44898e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 9.54513e+01 1.97370e-04 DD step 27985999 load imb.: force 20.3% Step Time Lambda 27986000 559720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00284e+03 1.22230e+04 1.82442e+01 6.49591e+01 -9.15010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46143e+04 -1.53350e+04 -1.26141e+05 3.18431e+04 -9.42981e+04 Temperature Pressure (bar) Constr. rmsd 3.04595e+02 -5.36757e+01 2.07018e-04 DD step 27986499 load imb.: force 19.1% Step Time Lambda 27986500 559730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08776e+03 1.23230e+04 2.05407e+01 6.86630e+01 -9.12979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47996e+04 -1.52549e+04 -1.25852e+05 3.19877e+04 -9.38647e+04 Temperature Pressure (bar) Constr. rmsd 3.05978e+02 -1.86728e+01 2.03837e-04 DD step 27986999 load imb.: force 21.2% Step Time Lambda 27987000 559740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07547e+03 1.22636e+04 1.45949e+01 5.48639e+01 -9.13623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47512e+04 -1.51963e+04 -1.25901e+05 3.12971e+04 -9.46042e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 -6.37728e+01 1.97677e-04 DD step 27987499 load imb.: force 17.8% Step Time Lambda 27987500 559750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16877e+03 1.23940e+04 3.67446e+01 5.86837e+01 -9.13549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.52478e+04 -1.25306e+05 3.15618e+04 -9.37443e+04 Temperature Pressure (bar) Constr. rmsd 3.01904e+02 -5.99694e+01 2.08155e-04 DD step 27987999 load imb.: force 17.9% Step Time Lambda 27988000 559760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00940e+03 1.25866e+04 3.08961e+01 5.15973e+01 -9.11932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47209e+04 -1.53616e+04 -1.25597e+05 3.15332e+04 -9.40640e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 4.91217e+01 1.96419e-04 DD step 27988499 load imb.: force 27.0% Step Time Lambda 27988500 559770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13644e+03 1.22826e+04 3.77979e+01 6.98376e+01 -9.14858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48111e+04 -1.52626e+04 -1.26033e+05 3.09271e+04 -9.51058e+04 Temperature Pressure (bar) Constr. rmsd 2.95833e+02 3.12597e+01 1.95969e-04 DD step 27988999 load imb.: force 19.8% Step Time Lambda 27989000 559780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00159e+03 1.22747e+04 3.36467e+01 5.78677e+01 -9.15191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50574e+04 -1.52067e+04 -1.26416e+05 3.16253e+04 -9.47902e+04 Temperature Pressure (bar) Constr. rmsd 3.02511e+02 7.28135e+00 2.04103e-04 DD step 27989499 load imb.: force 22.8% Step Time Lambda 27989500 559790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04171e+03 1.21786e+04 2.47948e+01 5.21177e+01 -9.11086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49723e+04 -1.51872e+04 -1.25971e+05 3.11988e+04 -9.47720e+04 Temperature Pressure (bar) Constr. rmsd 2.98432e+02 -1.68599e+01 1.84568e-04 DD step 27989999 load imb.: force 20.0% Step Time Lambda 27990000 559800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05658e+03 1.23433e+04 3.51693e+01 6.15077e+01 -9.13416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47987e+04 -1.52165e+04 -1.25860e+05 3.09284e+04 -9.49319e+04 Temperature Pressure (bar) Constr. rmsd 2.95845e+02 -4.07971e+01 1.92517e-04 DD step 27990499 load imb.: force 25.4% Step Time Lambda 27990500 559810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05346e+03 1.23202e+04 2.17516e+01 5.51649e+01 -9.08388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52493e+04 -1.52751e+04 -1.25913e+05 3.11418e+04 -9.47708e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 -6.92777e+00 1.99184e-04 DD step 27990999 load imb.: force 18.8% Step Time Lambda 27991000 559820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93717e+03 1.23481e+04 3.07805e+01 6.21627e+01 -9.10245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48226e+04 -1.52843e+04 -1.25753e+05 3.15858e+04 -9.41674e+04 Temperature Pressure (bar) Constr. rmsd 3.02133e+02 6.10296e+01 2.06605e-04 DD step 27991499 load imb.: force 20.6% Step Time Lambda 27991500 559830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98501e+03 1.24560e+04 2.37224e+01 6.90052e+01 -9.09390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58148e+04 -1.53697e+04 -1.26590e+05 3.13285e+04 -9.52612e+04 Temperature Pressure (bar) Constr. rmsd 2.99672e+02 2.30818e+01 1.90762e-04 DD step 27991999 load imb.: force 16.8% Step Time Lambda 27992000 559840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20005e+03 1.24210e+04 1.89567e+01 5.88271e+01 -9.17053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44505e+04 -1.52723e+04 -1.25729e+05 3.14618e+04 -9.42675e+04 Temperature Pressure (bar) Constr. rmsd 3.00947e+02 -5.47630e+01 1.91806e-04 DD step 27992499 load imb.: force 22.0% Step Time Lambda 27992500 559850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95713e+03 1.19943e+04 2.76922e+01 5.72032e+01 -9.10641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42080e+04 -1.49713e+04 -1.25207e+05 3.11122e+04 -9.40948e+04 Temperature Pressure (bar) Constr. rmsd 2.97603e+02 7.06091e+01 2.00097e-04 DD step 27992999 load imb.: force 18.1% Step Time Lambda 27993000 559860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31494e+03 1.22331e+04 2.79459e+01 7.34884e+01 -9.16715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41033e+04 -1.52589e+04 -1.25384e+05 3.12944e+04 -9.40898e+04 Temperature Pressure (bar) Constr. rmsd 2.99346e+02 -1.20782e+01 1.92108e-04 DD step 27993499 load imb.: force 20.7% Step Time Lambda 27993500 559870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01994e+03 1.21608e+04 2.33456e+01 6.16805e+01 -9.06776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45321e+04 -1.51957e+04 -1.25140e+05 3.18038e+04 -9.33358e+04 Temperature Pressure (bar) Constr. rmsd 3.04219e+02 2.48950e+01 2.07898e-04 DD step 27993999 load imb.: force 20.8% Step Time Lambda 27994000 559880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89873e+03 1.21215e+04 4.24760e+01 9.39766e+01 -9.13140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48289e+04 -1.51728e+04 -1.26159e+05 3.16373e+04 -9.45218e+04 Temperature Pressure (bar) Constr. rmsd 3.02626e+02 4.04238e+01 2.00811e-04 DD step 27994499 load imb.: force 19.0% Step Time Lambda 27994500 559890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09125e+03 1.22582e+04 2.99726e+01 7.55875e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46816e+04 -1.52948e+04 -1.25717e+05 3.09957e+04 -9.47217e+04 Temperature Pressure (bar) Constr. rmsd 2.96488e+02 -6.60005e+01 1.85296e-04 DD step 27994999 load imb.: force 25.6% Step Time Lambda 27995000 559900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13676e+03 1.23271e+04 2.31625e+01 7.03067e+01 -9.08456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51840e+04 -1.52671e+04 -1.25739e+05 3.13798e+04 -9.43595e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 4.79258e+01 1.96248e-04 DD step 27995499 load imb.: force 18.7% Step Time Lambda 27995500 559910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11173e+03 1.23021e+04 3.96026e+01 7.87626e+01 -9.10424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54482e+04 -1.53349e+04 -1.26293e+05 3.07959e+04 -9.54975e+04 Temperature Pressure (bar) Constr. rmsd 2.94578e+02 2.41135e+01 1.90064e-04 DD step 27995999 load imb.: force 25.0% Step Time Lambda 27996000 559920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07585e+03 1.24544e+04 3.05504e+01 5.52315e+01 -9.10765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49582e+04 -1.54462e+04 -1.25865e+05 3.15664e+04 -9.42984e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 -3.09034e+01 1.93503e-04 DD step 27996499 load imb.: force 20.9% Step Time Lambda 27996500 559930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10383e+03 1.24234e+04 2.48300e+01 6.51848e+01 -9.09786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45932e+04 -1.54010e+04 -1.25355e+05 3.18936e+04 -9.34619e+04 Temperature Pressure (bar) Constr. rmsd 3.05078e+02 -1.67424e+01 2.02744e-04 DD step 27996999 load imb.: force 23.8% Step Time Lambda 27997000 559940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14736e+03 1.23942e+04 2.98930e+01 6.17574e+01 -9.13454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53779e+04 -1.54879e+04 -1.26578e+05 3.18470e+04 -9.47310e+04 Temperature Pressure (bar) Constr. rmsd 3.04632e+02 -1.81392e+01 2.03269e-04 DD step 27997499 load imb.: force 18.5% Step Time Lambda 27997500 559950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81161e+03 1.21125e+04 1.85803e+01 6.29500e+01 -9.09309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50603e+04 -1.51688e+04 -1.26154e+05 3.05798e+04 -9.55746e+04 Temperature Pressure (bar) Constr. rmsd 2.92511e+02 7.24665e+01 1.98279e-04 DD step 27997999 load imb.: force 18.6% Step Time Lambda 27998000 559960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97353e+03 1.22718e+04 2.65101e+01 6.10827e+01 -9.04581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52755e+04 -1.52436e+04 -1.25644e+05 3.12222e+04 -9.44221e+04 Temperature Pressure (bar) Constr. rmsd 2.98655e+02 -1.17897e+01 1.85136e-04 DD step 27998499 load imb.: force 18.6% Step Time Lambda 27998500 559970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05610e+03 1.21026e+04 1.95859e+01 6.65022e+01 -9.18791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46542e+04 -1.52277e+04 -1.26516e+05 3.10959e+04 -9.54203e+04 Temperature Pressure (bar) Constr. rmsd 2.97447e+02 2.54897e+01 1.92050e-04 DD step 27998999 load imb.: force 18.6% Step Time Lambda 27999000 559980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85152e+03 1.22193e+04 1.90936e+01 5.44624e+01 -9.17661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43666e+04 -1.50872e+04 -1.26076e+05 3.14829e+04 -9.45926e+04 Temperature Pressure (bar) Constr. rmsd 3.01149e+02 -2.84320e+01 1.88392e-04 DD step 27999499 load imb.: force 20.7% Step Time Lambda 27999500 559990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06969e+03 1.22275e+04 2.75652e+01 4.90088e+01 -9.07187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52587e+04 -1.53373e+04 -1.25941e+05 3.15743e+04 -9.43667e+04 Temperature Pressure (bar) Constr. rmsd 3.02024e+02 3.41456e+01 1.96079e-04 DD step 27999999 load imb.: force 19.2% Step Time Lambda 28000000 560000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01911e+03 1.22086e+04 2.15608e+01 5.46966e+01 -9.12610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53741e+04 -1.53516e+04 -1.26683e+05 3.14286e+04 -9.52541e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 -6.30392e+01 1.97103e-04 DD step 28000499 load imb.: force 20.5% Step Time Lambda 28000500 560010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25625e+03 1.23344e+04 2.52587e+01 6.63410e+01 -9.13503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45132e+04 -1.53935e+04 -1.25575e+05 3.11908e+04 -9.43839e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 -4.09075e+01 1.94360e-04 DD step 28000999 load imb.: force 19.9% Step Time Lambda 28001000 560020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20241e+03 1.22461e+04 2.22170e+01 5.46246e+01 -9.14462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49406e+04 -1.52918e+04 -1.26153e+05 3.08166e+04 -9.53366e+04 Temperature Pressure (bar) Constr. rmsd 2.94776e+02 1.10157e+02 2.00167e-04 DD step 28001499 load imb.: force 20.3% Step Time Lambda 28001500 560030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24702e+03 1.22115e+04 2.30262e+01 8.18184e+01 -9.14133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48218e+04 -1.52062e+04 -1.25878e+05 3.14466e+04 -9.44313e+04 Temperature Pressure (bar) Constr. rmsd 3.00802e+02 8.05463e+00 1.96366e-04 DD step 28001999 load imb.: force 24.4% Step Time Lambda 28002000 560040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24429e+03 1.22122e+04 2.51411e+01 6.58571e+01 -9.15144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48195e+04 -1.53067e+04 -1.26093e+05 3.15716e+04 -9.45215e+04 Temperature Pressure (bar) Constr. rmsd 3.01998e+02 -1.96550e+01 1.96167e-04 DD step 28002499 load imb.: force 19.4% Step Time Lambda 28002500 560050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16593e+03 1.21555e+04 3.23798e+01 8.09847e+01 -9.11644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50215e+04 -1.53951e+04 -1.26146e+05 3.16433e+04 -9.45029e+04 Temperature Pressure (bar) Constr. rmsd 3.02683e+02 2.20458e+01 1.92167e-04 DD step 28002999 load imb.: force 22.6% Step Time Lambda 28003000 560060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07079e+03 1.21834e+04 2.74025e+01 6.70690e+01 -9.12727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52270e+04 -1.51624e+04 -1.26313e+05 3.13499e+04 -9.49636e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 5.01090e+01 2.00957e-04 DD step 28003499 load imb.: force 18.4% Step Time Lambda 28003500 560070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93770e+03 1.21990e+04 1.77305e+01 5.46875e+01 -9.10853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51588e+04 -1.52953e+04 -1.26330e+05 3.13253e+04 -9.50051e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 -8.70756e+01 1.91807e-04 DD step 28003999 load imb.: force 20.6% Step Time Lambda 28004000 560080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17031e+03 1.22010e+04 3.49871e+01 5.36905e+01 -9.11699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45927e+04 -1.52881e+04 -1.25591e+05 3.10981e+04 -9.44926e+04 Temperature Pressure (bar) Constr. rmsd 2.97469e+02 4.21932e+00 2.01620e-04 DD step 28004499 load imb.: force 20.3% Step Time Lambda 28004500 560090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29562e+03 1.23680e+04 2.41727e+01 6.78268e+01 -9.10259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48196e+04 -1.53978e+04 -1.25488e+05 3.11282e+04 -9.43595e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 1.63452e+01 1.93828e-04 DD step 28004999 load imb.: force 17.0% Step Time Lambda 28005000 560100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08283e+03 1.23655e+04 1.85818e+01 6.08682e+01 -9.08780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50815e+04 -1.55201e+04 -1.25952e+05 3.14867e+04 -9.44651e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 -7.30264e+00 1.89960e-04 DD step 28005499 load imb.: force 17.2% Step Time Lambda 28005500 560110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10959e+03 1.23733e+04 2.38306e+01 6.26382e+01 -9.15384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50814e+04 -1.51512e+04 -1.26202e+05 3.16753e+04 -9.45262e+04 Temperature Pressure (bar) Constr. rmsd 3.02990e+02 4.58429e+01 2.03795e-04 DD step 28005999 load imb.: force 17.8% Step Time Lambda 28006000 560120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06924e+03 1.23385e+04 1.70938e+01 4.47331e+01 -9.14063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47503e+04 -1.50762e+04 -1.25763e+05 3.15476e+04 -9.42156e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 5.45370e+01 1.98981e-04 DD step 28006499 load imb.: force 19.4% Step Time Lambda 28006500 560130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17190e+03 1.23211e+04 2.35535e+01 5.25412e+01 -9.14273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42615e+04 -1.51972e+04 -1.25317e+05 3.13637e+04 -9.39532e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -4.18228e+01 2.02745e-04 DD step 28006999 load imb.: force 19.7% Step Time Lambda 28007000 560140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13688e+03 1.23640e+04 3.67946e+01 6.79136e+01 -9.10653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51448e+04 -1.52392e+04 -1.25844e+05 3.14965e+04 -9.43473e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 8.40227e+01 1.91278e-04 DD step 28007499 load imb.: force 22.0% Step Time Lambda 28007500 560150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18207e+03 1.22838e+04 3.75535e+01 8.63484e+01 -9.10653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48550e+04 -1.51420e+04 -1.25472e+05 3.13151e+04 -9.41574e+04 Temperature Pressure (bar) Constr. rmsd 2.99544e+02 1.18292e+02 1.94478e-04 DD step 28007999 load imb.: force 18.9% Step Time Lambda 28008000 560160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22625e+03 1.24403e+04 3.93166e+01 4.69239e+01 -9.13020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50486e+04 -1.53961e+04 -1.25994e+05 3.13855e+04 -9.46084e+04 Temperature Pressure (bar) Constr. rmsd 3.00217e+02 -2.49429e+01 1.93799e-04 DD step 28008499 load imb.: force 21.7% Step Time Lambda 28008500 560170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01963e+03 1.23233e+04 4.01254e+01 4.90873e+01 -9.10507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50773e+04 -1.53037e+04 -1.26000e+05 3.12210e+04 -9.47786e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 -1.22434e+02 1.91478e-04 DD step 28008999 load imb.: force 25.7% Step Time Lambda 28009000 560180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92861e+03 1.20155e+04 3.95655e+01 5.96536e+01 -9.08875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40125e+04 -1.50546e+04 -1.24911e+05 3.15946e+04 -9.33166e+04 Temperature Pressure (bar) Constr. rmsd 3.02218e+02 5.69051e+01 1.91339e-04 DD step 28009499 load imb.: force 20.9% Step Time Lambda 28009500 560190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00521e+03 1.23301e+04 4.05049e+01 5.29529e+01 -9.08119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46393e+04 -1.51331e+04 -1.25156e+05 3.11480e+04 -9.40076e+04 Temperature Pressure (bar) Constr. rmsd 2.97946e+02 -1.76234e+01 1.95813e-04 DD step 28009999 load imb.: force 20.2% Step Time Lambda 28010000 560200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03109e+03 1.21975e+04 2.72628e+01 8.83973e+01 -9.15784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49362e+04 -1.52133e+04 -1.26384e+05 3.16341e+04 -9.47496e+04 Temperature Pressure (bar) Constr. rmsd 3.02595e+02 2.37352e+01 2.01723e-04 DD step 28010499 load imb.: force 19.2% Step Time Lambda 28010500 560210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02288e+03 1.22416e+04 2.11342e+01 7.08109e+01 -9.06314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47826e+04 -1.51942e+04 -1.25252e+05 3.09658e+04 -9.42860e+04 Temperature Pressure (bar) Constr. rmsd 2.96203e+02 -2.62503e+00 1.90252e-04 DD step 28010999 load imb.: force 22.9% Step Time Lambda 28011000 560220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08324e+03 1.21142e+04 1.61918e+01 5.30915e+01 -9.11024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47556e+04 -1.52115e+04 -1.25803e+05 3.15525e+04 -9.42502e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 -8.94034e+00 1.84475e-04 DD step 28011499 load imb.: force 19.0% Step Time Lambda 28011500 560230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00201e+03 1.21314e+04 2.00930e+01 1.03477e+02 -9.02445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47176e+04 -1.52392e+04 -1.24944e+05 3.13778e+04 -9.35665e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 6.94471e+01 1.86138e-04 DD step 28011999 load imb.: force 22.8% Step Time Lambda 28012000 560240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07348e+03 1.22242e+04 2.41497e+01 5.25023e+01 -9.13620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49808e+04 -1.51735e+04 -1.26142e+05 3.19464e+04 -9.41956e+04 Temperature Pressure (bar) Constr. rmsd 3.05583e+02 -9.11051e+01 1.91024e-04 DD step 28012499 load imb.: force 22.7% Step Time Lambda 28012500 560250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13614e+03 1.22501e+04 1.94181e+01 6.13636e+01 -9.14990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52215e+04 -1.52833e+04 -1.26537e+05 3.12048e+04 -9.53320e+04 Temperature Pressure (bar) Constr. rmsd 2.98489e+02 1.11530e+01 1.88242e-04 DD step 28012999 load imb.: force 23.7% Step Time Lambda 28013000 560260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15283e+03 1.22813e+04 2.33184e+01 5.45963e+01 -9.09003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48135e+04 -1.52916e+04 -1.25493e+05 3.12965e+04 -9.41969e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 2.73103e+01 1.94522e-04 DD step 28013499 load imb.: force 20.6% Step Time Lambda 28013500 560270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91478e+03 1.21797e+04 2.41843e+01 4.68064e+01 -9.05478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45744e+04 -1.52982e+04 -1.25255e+05 3.13896e+04 -9.38652e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 -3.18693e+01 1.85459e-04 DD step 28013999 load imb.: force 24.2% Step Time Lambda 28014000 560280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16700e+03 1.20881e+04 2.83396e+01 6.39140e+01 -9.09710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47428e+04 -1.52434e+04 -1.25610e+05 3.14294e+04 -9.41804e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 8.09287e+01 1.96025e-04 DD step 28014499 load imb.: force 22.7% Step Time Lambda 28014500 560290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23021e+03 1.20638e+04 3.10917e+01 5.44505e+01 -9.05264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44724e+04 -1.51629e+04 -1.24782e+05 3.16339e+04 -9.31481e+04 Temperature Pressure (bar) Constr. rmsd 3.02594e+02 -3.00764e+01 2.05043e-04 DD step 28014999 load imb.: force 22.4% Step Time Lambda 28015000 560300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27611e+03 1.22466e+04 2.12919e+01 5.30372e+01 -9.15210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43064e+04 -1.51978e+04 -1.25428e+05 3.09252e+04 -9.45030e+04 Temperature Pressure (bar) Constr. rmsd 2.95815e+02 1.65733e+01 1.98127e-04 DD step 28015499 load imb.: force 20.9% Step Time Lambda 28015500 560310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32279e+03 1.22347e+04 2.98783e+01 7.49538e+01 -9.09936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47233e+04 -1.51943e+04 -1.25249e+05 3.13728e+04 -9.38760e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 -7.37638e+01 1.95268e-04 DD step 28015999 load imb.: force 20.3% Step Time Lambda 28016000 560320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13093e+03 1.22432e+04 3.71029e+01 5.78347e+01 -9.10890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48566e+04 -1.53497e+04 -1.25826e+05 3.10561e+04 -9.47702e+04 Temperature Pressure (bar) Constr. rmsd 2.97067e+02 7.73449e+01 1.88716e-04 DD step 28016499 load imb.: force 19.2% Step Time Lambda 28016500 560330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22763e+03 1.22051e+04 4.25151e+01 7.14495e+01 -9.12304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48282e+04 -1.50864e+04 -1.25598e+05 3.14993e+04 -9.40990e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 8.28918e+01 2.03829e-04 DD step 28016999 load imb.: force 22.4% Step Time Lambda 28017000 560340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09708e+03 1.22705e+04 2.86127e+01 5.87892e+01 -9.05654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49467e+04 -1.52496e+04 -1.25307e+05 3.12715e+04 -9.40352e+04 Temperature Pressure (bar) Constr. rmsd 2.99127e+02 5.90321e+01 1.98076e-04 DD step 28017499 load imb.: force 20.2% Step Time Lambda 28017500 560350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20799e+03 1.24068e+04 2.23126e+01 6.18786e+01 -9.12792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50104e+04 -1.53575e+04 -1.25948e+05 3.12870e+04 -9.46611e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 5.59957e+01 2.00858e-04 DD step 28017999 load imb.: force 19.2% Step Time Lambda 28018000 560360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92988e+03 1.24347e+04 2.44332e+01 6.30872e+01 -9.14588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46290e+04 -1.52212e+04 -1.25857e+05 3.16125e+04 -9.42445e+04 Temperature Pressure (bar) Constr. rmsd 3.02389e+02 6.69660e+01 1.99127e-04 DD step 28018499 load imb.: force 23.6% Step Time Lambda 28018500 560370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07061e+03 1.24418e+04 3.34881e+01 1.01023e+02 -9.18574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46894e+04 -1.52582e+04 -1.26158e+05 3.14768e+04 -9.46813e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 -1.02943e+02 1.93321e-04 DD step 28018999 load imb.: force 20.7% Step Time Lambda 28019000 560380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02524e+03 1.21154e+04 3.22585e+01 8.92784e+01 -9.07024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47390e+04 -1.51962e+04 -1.25375e+05 3.16635e+04 -9.37119e+04 Temperature Pressure (bar) Constr. rmsd 3.02877e+02 -1.46979e+00 1.87529e-04 DD step 28019499 load imb.: force 20.3% Step Time Lambda 28019500 560390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14513e+03 1.22358e+04 3.18970e+01 5.79564e+01 -9.14904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45756e+04 -1.52434e+04 -1.25839e+05 3.17695e+04 -9.40691e+04 Temperature Pressure (bar) Constr. rmsd 3.03890e+02 -4.19076e+01 2.00457e-04 DD step 28019999 load imb.: force 21.0% Step Time Lambda 28020000 560400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20995e+03 1.23306e+04 2.61662e+01 3.59283e+01 -9.08817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49311e+04 -1.54706e+04 -1.25681e+05 3.11148e+04 -9.45660e+04 Temperature Pressure (bar) Constr. rmsd 2.97628e+02 -7.99269e+01 1.97819e-04 DD step 28020499 load imb.: force 20.5% Step Time Lambda 28020500 560410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90451e+03 1.22702e+04 4.57351e+01 5.20882e+01 -9.11709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43586e+04 -1.51971e+04 -1.25454e+05 3.16237e+04 -9.38303e+04 Temperature Pressure (bar) Constr. rmsd 3.02496e+02 -3.94330e+01 2.05307e-04 DD step 28020999 load imb.: force 21.1% Step Time Lambda 28021000 560420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12780e+03 1.21807e+04 2.60115e+01 7.44822e+01 -9.13544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44180e+04 -1.52343e+04 -1.25598e+05 3.14214e+04 -9.41763e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 -2.21245e+01 1.94191e-04 DD step 28021499 load imb.: force 18.7% Step Time Lambda 28021500 560430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14883e+03 1.21095e+04 3.04725e+01 7.71830e+01 -9.06688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44394e+04 -1.51711e+04 -1.24913e+05 3.13464e+04 -9.35669e+04 Temperature Pressure (bar) Constr. rmsd 2.99843e+02 -8.42070e+00 1.89211e-04 DD step 28021999 load imb.: force 22.8% Step Time Lambda 28022000 560440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96626e+03 1.22604e+04 2.58608e+01 3.77677e+01 -9.05419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46659e+04 -1.52571e+04 -1.25175e+05 3.15296e+04 -9.36451e+04 Temperature Pressure (bar) Constr. rmsd 3.01596e+02 1.63560e+01 2.00910e-04 DD step 28022499 load imb.: force 22.4% Step Time Lambda 28022500 560450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09769e+03 1.24655e+04 1.98417e+01 4.38641e+01 -9.14565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54308e+04 -1.52786e+04 -1.26539e+05 3.12931e+04 -9.52458e+04 Temperature Pressure (bar) Constr. rmsd 2.99334e+02 1.97875e+01 1.99749e-04 DD step 28022999 load imb.: force 18.9% Step Time Lambda 28023000 560460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16235e+03 1.22349e+04 2.37303e+01 5.47891e+01 -9.10056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50354e+04 -1.52432e+04 -1.25808e+05 3.18371e+04 -9.39713e+04 Temperature Pressure (bar) Constr. rmsd 3.04537e+02 -1.02229e+01 1.93777e-04 DD step 28023499 load imb.: force 18.4% Step Time Lambda 28023500 560470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17718e+03 1.23865e+04 3.31323e+01 5.53748e+01 -9.10644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44912e+04 -1.53781e+04 -1.25281e+05 3.09502e+04 -9.43312e+04 Temperature Pressure (bar) Constr. rmsd 2.96054e+02 -2.20644e+01 1.98868e-04 DD step 28023999 load imb.: force 24.5% Step Time Lambda 28024000 560480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93354e+03 1.24120e+04 3.87759e+01 5.05518e+01 -9.09831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50695e+04 -1.53005e+04 -1.25918e+05 3.15069e+04 -9.44114e+04 Temperature Pressure (bar) Constr. rmsd 3.01379e+02 6.74215e+01 2.02527e-04 DD step 28024499 load imb.: force 21.7% Step Time Lambda 28024500 560490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92840e+03 1.20888e+04 3.48757e+01 4.67385e+01 -9.09315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54093e+04 -1.52841e+04 -1.26526e+05 3.16037e+04 -9.49225e+04 Temperature Pressure (bar) Constr. rmsd 3.02304e+02 6.64753e+01 1.93162e-04 DD step 28024999 load imb.: force 27.6% Step Time Lambda 28025000 560500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05668e+03 1.23469e+04 3.72032e+01 6.98151e+01 -9.11597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43564e+04 -1.52743e+04 -1.25280e+05 3.15995e+04 -9.36803e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 -7.49815e+01 1.86081e-04 DD step 28025499 load imb.: force 23.5% Step Time Lambda 28025500 560510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09245e+03 1.23399e+04 3.42358e+01 5.62339e+01 -9.08998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47198e+04 -1.53246e+04 -1.25421e+05 3.14458e+04 -9.39757e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 -2.12826e+00 2.02333e-04 DD step 28025999 load imb.: force 21.7% Step Time Lambda 28026000 560520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04187e+03 1.22738e+04 2.03949e+01 6.64187e+01 -9.10523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51551e+04 -1.53344e+04 -1.26139e+05 3.15231e+04 -9.46162e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 -3.29436e+01 2.04046e-04 DD step 28026499 load imb.: force 25.4% Step Time Lambda 28026500 560530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93349e+03 1.22890e+04 2.88009e+01 3.80792e+01 -9.10012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42919e+04 -1.51450e+04 -1.25149e+05 3.13212e+04 -9.38275e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 -1.33489e+02 1.96663e-04 DD step 28026999 load imb.: force 26.4% Step Time Lambda 28027000 560540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01574e+03 1.22942e+04 4.12047e+01 5.73567e+01 -9.05866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47617e+04 -1.52437e+04 -1.25184e+05 3.15455e+04 -9.36380e+04 Temperature Pressure (bar) Constr. rmsd 3.01748e+02 -1.87702e+01 1.87439e-04 DD step 28027499 load imb.: force 19.2% Step Time Lambda 28027500 560550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93695e+03 1.24367e+04 2.22839e+01 4.89538e+01 -9.08448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48372e+04 -1.51728e+04 -1.25410e+05 3.15464e+04 -9.38634e+04 Temperature Pressure (bar) Constr. rmsd 3.01756e+02 6.08600e+01 1.95150e-04 DD step 28027999 load imb.: force 20.8% Step Time Lambda 28028000 560560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06790e+03 1.22405e+04 1.76263e+01 5.15349e+01 -9.09741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50722e+04 -1.52711e+04 -1.25940e+05 3.16043e+04 -9.43356e+04 Temperature Pressure (bar) Constr. rmsd 3.02310e+02 4.24331e+01 1.92355e-04 DD step 28028499 load imb.: force 25.5% Step Time Lambda 28028500 560570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13536e+03 1.23959e+04 2.79726e+01 5.83395e+01 -9.09375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45194e+04 -1.52395e+04 -1.25079e+05 3.12626e+04 -9.38162e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 3.89270e+01 1.94006e-04 DD step 28028999 load imb.: force 23.2% Step Time Lambda 28029000 560580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01157e+03 1.21428e+04 2.55935e+01 4.44945e+01 -9.11791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44876e+04 -1.51743e+04 -1.25617e+05 3.12141e+04 -9.44024e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 2.06431e+01 1.95740e-04 DD step 28029499 load imb.: force 24.4% Step Time Lambda 28029500 560590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00045e+03 1.22323e+04 3.20448e+01 5.19424e+01 -9.11529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48620e+04 -1.51943e+04 -1.25893e+05 3.13511e+04 -9.45414e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -1.87107e+01 1.97354e-04 DD step 28029999 load imb.: force 19.8% Step Time Lambda 28030000 560600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11502e+03 1.21922e+04 3.32639e+01 5.06811e+01 -9.10240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53666e+04 -1.52437e+04 -1.26243e+05 3.09928e+04 -9.52504e+04 Temperature Pressure (bar) Constr. rmsd 2.96461e+02 -3.95055e+01 1.92084e-04 DD step 28030499 load imb.: force 18.0% Step Time Lambda 28030500 560610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13024e+03 1.22625e+04 3.70844e+01 6.09928e+01 -9.11957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49878e+04 -1.52563e+04 -1.25949e+05 3.04882e+04 -9.54607e+04 Temperature Pressure (bar) Constr. rmsd 2.91634e+02 -1.52096e+01 2.01099e-04 DD step 28030999 load imb.: force 20.9% Step Time Lambda 28031000 560620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05608e+03 1.24146e+04 3.01450e+01 5.88049e+01 -9.10682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53534e+04 -1.52158e+04 -1.26078e+05 3.12680e+04 -9.48098e+04 Temperature Pressure (bar) Constr. rmsd 2.99094e+02 -8.70138e+01 1.91591e-04 DD step 28031499 load imb.: force 19.4% Step Time Lambda 28031500 560630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11830e+03 1.20947e+04 3.48292e+01 7.73186e+01 -9.10894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47049e+04 -1.50677e+04 -1.25537e+05 3.12947e+04 -9.42421e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 -2.73631e+01 1.82660e-04 DD step 28031999 load imb.: force 23.1% Step Time Lambda 28032000 560640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12077e+03 1.22546e+04 2.37223e+01 4.34239e+01 -9.13525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50264e+04 -1.52763e+04 -1.26213e+05 3.14659e+04 -9.47468e+04 Temperature Pressure (bar) Constr. rmsd 3.00987e+02 4.19426e+01 1.97733e-04 DD step 28032499 load imb.: force 22.6% Step Time Lambda 28032500 560650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16232e+03 1.22997e+04 2.86236e+01 5.40922e+01 -9.10376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57950e+04 -1.53590e+04 -1.26647e+05 3.12124e+04 -9.54345e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 1.20314e+02 2.05314e-04 DD step 28032999 load imb.: force 23.4% Step Time Lambda 28033000 560660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05390e+03 1.22591e+04 3.65761e+01 5.94381e+01 -9.07063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47968e+04 -1.53450e+04 -1.25439e+05 3.11454e+04 -9.42937e+04 Temperature Pressure (bar) Constr. rmsd 2.97921e+02 4.92803e+01 1.92731e-04 DD step 28033499 load imb.: force 25.4% Step Time Lambda 28033500 560670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22285e+03 1.22280e+04 2.28356e+01 4.15306e+01 -9.10247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50655e+04 -1.54098e+04 -1.25985e+05 3.12978e+04 -9.46870e+04 Temperature Pressure (bar) Constr. rmsd 2.99379e+02 1.35773e+01 2.08710e-04 DD step 28033999 load imb.: force 20.6% Step Time Lambda 28034000 560680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03311e+03 1.21375e+04 2.11944e+01 4.89483e+01 -9.11527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48309e+04 -1.52450e+04 -1.25988e+05 3.12870e+04 -9.47009e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 -6.31684e+01 1.98244e-04 DD step 28034499 load imb.: force 21.4% Step Time Lambda 28034500 560690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13014e+03 1.22727e+04 1.73756e+01 5.49523e+01 -9.13564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53995e+04 -1.54170e+04 -1.26698e+05 3.14387e+04 -9.52590e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 3.36345e+01 2.00605e-04 DD step 28034999 load imb.: force 22.0% Step Time Lambda 28035000 560700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06505e+03 1.23605e+04 2.51565e+01 4.86956e+01 -9.09985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48302e+04 -1.52423e+04 -1.25572e+05 3.13277e+04 -9.42439e+04 Temperature Pressure (bar) Constr. rmsd 2.99665e+02 -3.37965e+01 2.03392e-04 DD step 28035499 load imb.: force 19.7% Step Time Lambda 28035500 560710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07902e+03 1.22194e+04 2.89698e+01 8.91515e+01 -9.07777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50491e+04 -1.52435e+04 -1.25654e+05 3.11591e+04 -9.44947e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 3.32503e+01 2.00423e-04 DD step 28035999 load imb.: force 20.6% Step Time Lambda 28036000 560720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17617e+03 1.23595e+04 2.95385e+01 5.62782e+01 -9.15105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53053e+04 -1.51983e+04 -1.26393e+05 3.11866e+04 -9.52060e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 -5.03671e+01 1.91999e-04 DD step 28036499 load imb.: force 19.2% Step Time Lambda 28036500 560730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18765e+03 1.21030e+04 3.80766e+01 5.32806e+01 -9.12933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44775e+04 -1.51286e+04 -1.25517e+05 3.14649e+04 -9.40525e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 2.34272e+01 1.94403e-04 DD step 28036999 load imb.: force 23.4% Step Time Lambda 28037000 560740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04960e+03 1.21690e+04 2.75940e+01 4.57715e+01 -9.12861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44788e+04 -1.52235e+04 -1.25696e+05 3.10264e+04 -9.46701e+04 Temperature Pressure (bar) Constr. rmsd 2.96782e+02 1.08137e+02 1.91412e-04 DD step 28037499 load imb.: force 19.1% Step Time Lambda 28037500 560750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11934e+03 1.22913e+04 2.41442e+01 3.49442e+01 -9.09194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45226e+04 -1.51918e+04 -1.25164e+05 3.09968e+04 -9.41673e+04 Temperature Pressure (bar) Constr. rmsd 2.96499e+02 8.69466e+00 1.95348e-04 DD step 28037999 load imb.: force 21.9% Step Time Lambda 28038000 560760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18055e+03 1.19021e+04 3.79193e+01 6.10953e+01 -9.13020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43109e+04 -1.50459e+04 -1.25477e+05 3.11763e+04 -9.43009e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 8.82675e+00 1.91887e-04 DD step 28038499 load imb.: force 18.3% Step Time Lambda 28038500 560770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99802e+03 1.24079e+04 2.78310e+01 5.44534e+01 -9.16322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50528e+04 -1.52805e+04 -1.26477e+05 3.19775e+04 -9.44997e+04 Temperature Pressure (bar) Constr. rmsd 3.05881e+02 -4.23552e+01 2.00581e-04 DD step 28038999 load imb.: force 22.8% Step Time Lambda 28039000 560780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00752e+03 1.22991e+04 2.56291e+01 6.18150e+01 -9.16659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45526e+04 -1.51246e+04 -1.25949e+05 3.10487e+04 -9.49004e+04 Temperature Pressure (bar) Constr. rmsd 2.96996e+02 -7.51226e+00 1.95152e-04 DD step 28039499 load imb.: force 19.4% Step Time Lambda 28039500 560790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13177e+03 1.23181e+04 2.11508e+01 7.22393e+01 -9.09733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50186e+04 -1.53265e+04 -1.25775e+05 3.12366e+04 -9.45385e+04 Temperature Pressure (bar) Constr. rmsd 2.98793e+02 4.42149e+00 1.91516e-04 DD step 28039999 load imb.: force 23.0% Step Time Lambda 28040000 560800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05106e+03 1.21246e+04 2.39555e+01 6.65780e+01 -9.05238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45129e+04 -1.51726e+04 -1.24943e+05 3.11806e+04 -9.37625e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 -5.24326e+00 2.12717e-04 DD step 28040499 load imb.: force 22.4% Step Time Lambda 28040500 560810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22448e+03 1.22074e+04 2.70574e+01 6.37421e+01 -9.14058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49353e+04 -1.53154e+04 -1.26134e+05 3.15528e+04 -9.45809e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 -2.44894e+01 1.95038e-04 DD step 28040999 load imb.: force 20.4% Step Time Lambda 28041000 560820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16781e+03 1.22993e+04 2.85310e+01 5.60161e+01 -9.11663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53281e+04 -1.53214e+04 -1.26264e+05 3.10928e+04 -9.51713e+04 Temperature Pressure (bar) Constr. rmsd 2.97418e+02 2.82378e+01 1.94063e-04 DD step 28041499 load imb.: force 18.9% Step Time Lambda 28041500 560830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96888e+03 1.21502e+04 1.62990e+01 8.33734e+01 -9.12155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42501e+04 -1.52092e+04 -1.25456e+05 3.13012e+04 -9.41547e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 -6.75586e+01 1.90850e-04 DD step 28041999 load imb.: force 25.5% Step Time Lambda 28042000 560840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08621e+03 1.22702e+04 3.58654e+01 6.68373e+01 -9.07038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57247e+04 -1.53457e+04 -1.26315e+05 3.15055e+04 -9.48095e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 1.55450e+02 2.02393e-04 DD step 28042499 load imb.: force 23.7% Step Time Lambda 28042500 560850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01076e+03 1.21944e+04 2.99804e+01 8.54061e+01 -9.10245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48123e+04 -1.51821e+04 -1.25698e+05 3.16809e+04 -9.40174e+04 Temperature Pressure (bar) Constr. rmsd 3.03043e+02 -3.03438e+01 1.99400e-04 DD step 28042999 load imb.: force 20.0% Step Time Lambda 28043000 560860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96972e+03 1.21606e+04 2.53467e+01 5.85234e+01 -9.05213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51865e+04 -1.53088e+04 -1.25802e+05 3.13064e+04 -9.44960e+04 Temperature Pressure (bar) Constr. rmsd 2.99461e+02 -4.50800e+01 1.84248e-04 DD step 28043499 load imb.: force 19.7% Step Time Lambda 28043500 560870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03049e+03 1.23244e+04 3.94028e+01 6.49510e+01 -9.09911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44597e+04 -1.51571e+04 -1.25149e+05 3.15481e+04 -9.36005e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 5.80919e+00 1.99174e-04 DD step 28043999 load imb.: force 17.6% Step Time Lambda 28044000 560880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99549e+03 1.23353e+04 2.95733e+01 6.48934e+01 -9.09643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48808e+04 -1.52794e+04 -1.25699e+05 3.14778e+04 -9.42214e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 2.78575e+00 1.91379e-04 DD step 28044499 load imb.: force 20.0% Step Time Lambda 28044500 560890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08726e+03 1.21500e+04 2.92942e+01 5.32187e+01 -9.14674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43264e+04 -1.52639e+04 -1.25738e+05 3.13882e+04 -9.43497e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 -5.06861e+01 1.88928e-04 DD step 28044999 load imb.: force 19.8% Step Time Lambda 28045000 560900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31328e+03 1.21701e+04 3.02948e+01 6.31225e+01 -9.16573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43872e+04 -1.52060e+04 -1.25674e+05 3.13229e+04 -9.43508e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 3.09919e+01 2.02210e-04 DD step 28045499 load imb.: force 20.0% Step Time Lambda 28045500 560910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98879e+03 1.22515e+04 3.94116e+01 7.12336e+01 -9.11388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44880e+04 -1.52844e+04 -1.25560e+05 3.15671e+04 -9.39932e+04 Temperature Pressure (bar) Constr. rmsd 3.01954e+02 1.26495e+01 2.10860e-04 DD step 28045999 load imb.: force 19.6% Step Time Lambda 28046000 560920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14054e+03 1.22510e+04 4.56445e+01 6.36940e+01 -9.10694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51057e+04 -1.53467e+04 -1.26021e+05 3.16041e+04 -9.44168e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 -2.28854e+01 1.92249e-04 DD step 28046499 load imb.: force 24.6% Step Time Lambda 28046500 560930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95373e+03 1.21478e+04 2.68522e+01 5.99974e+01 -9.05807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47644e+04 -1.49866e+04 -1.25143e+05 3.17850e+04 -9.33583e+04 Temperature Pressure (bar) Constr. rmsd 3.04039e+02 3.28094e+01 2.01638e-04 DD step 28046999 load imb.: force 21.4% Step Time Lambda 28047000 560940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12187e+03 1.22921e+04 3.90276e+01 6.30995e+01 -9.07084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43833e+04 -1.51750e+04 -1.24751e+05 3.13102e+04 -9.34405e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 4.49700e+01 1.90481e-04 DD step 28047499 load imb.: force 21.3% Step Time Lambda 28047500 560950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18820e+03 1.22828e+04 3.73185e+01 4.34695e+01 -9.08091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46327e+04 -1.52804e+04 -1.25170e+05 3.16538e+04 -9.35167e+04 Temperature Pressure (bar) Constr. rmsd 3.02784e+02 1.52852e+01 1.90565e-04 DD step 28047999 load imb.: force 27.9% Step Time Lambda 28048000 560960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14250e+03 1.21122e+04 3.54441e+01 5.37319e+01 -9.11304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44507e+04 -1.52083e+04 -1.25446e+05 3.12442e+04 -9.42014e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 1.04289e+01 1.93546e-04 DD step 28048499 load imb.: force 22.9% Step Time Lambda 28048500 560970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14348e+03 1.23762e+04 3.26652e+01 6.12146e+01 -9.12068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49044e+04 -1.54061e+04 -1.25904e+05 3.15324e+04 -9.43713e+04 Temperature Pressure (bar) Constr. rmsd 3.01623e+02 3.71402e+01 1.93788e-04 DD step 28048999 load imb.: force 22.0% Step Time Lambda 28049000 560980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98292e+03 1.20598e+04 2.09794e+01 6.40171e+01 -9.07668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48663e+04 -1.53454e+04 -1.25851e+05 3.16496e+04 -9.42011e+04 Temperature Pressure (bar) Constr. rmsd 3.02744e+02 -6.88877e+00 1.94031e-04 DD step 28049499 load imb.: force 22.3% Step Time Lambda 28049500 560990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23405e+03 1.20400e+04 2.80249e+01 4.21475e+01 -9.10047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45158e+04 -1.52846e+04 -1.25461e+05 3.14923e+04 -9.39686e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 -8.91470e+01 1.90895e-04 DD step 28049999 load imb.: force 21.1% Step Time Lambda 28050000 561000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05831e+03 1.22922e+04 3.84160e+01 5.67398e+01 -9.10713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47248e+04 -1.53337e+04 -1.25684e+05 3.14010e+04 -9.42830e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 -6.31480e+01 1.91229e-04 DD step 28050499 load imb.: force 22.2% Step Time Lambda 28050500 561010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03575e+03 1.21265e+04 3.91077e+01 8.09929e+01 -9.07755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44806e+04 -1.51760e+04 -1.25150e+05 3.14097e+04 -9.37400e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 -4.25010e+01 2.03332e-04 DD step 28050999 load imb.: force 23.5% Step Time Lambda 28051000 561020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15662e+03 1.22044e+04 1.47539e+01 3.97810e+01 -9.14407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44383e+04 -1.53790e+04 -1.25842e+05 3.09447e+04 -9.48977e+04 Temperature Pressure (bar) Constr. rmsd 2.96001e+02 -3.88258e+01 1.85198e-04 DD step 28051499 load imb.: force 18.0% Step Time Lambda 28051500 561030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05224e+03 1.20512e+04 2.93521e+01 6.13210e+01 -9.10604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41639e+04 -1.50960e+04 -1.25126e+05 3.11081e+04 -9.40180e+04 Temperature Pressure (bar) Constr. rmsd 2.97565e+02 -5.42377e+01 1.92520e-04 DD step 28051999 load imb.: force 20.3% Step Time Lambda 28052000 561040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05695e+03 1.23121e+04 3.83161e+01 6.07670e+01 -9.11140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44561e+04 -1.52044e+04 -1.25306e+05 3.09436e+04 -9.43627e+04 Temperature Pressure (bar) Constr. rmsd 2.95990e+02 -1.33415e+01 1.91104e-04 DD step 28052499 load imb.: force 19.6% Step Time Lambda 28052500 561050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08152e+03 1.19546e+04 3.25688e+01 5.11754e+01 -9.08570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44092e+04 -1.50538e+04 -1.25200e+05 3.15546e+04 -9.36455e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 -2.10228e+01 1.92105e-04 DD step 28052999 load imb.: force 20.9% Step Time Lambda 28053000 561060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95178e+03 1.25088e+04 4.19950e+01 6.00649e+01 -9.08069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49875e+04 -1.53813e+04 -1.25613e+05 3.10917e+04 -9.45214e+04 Temperature Pressure (bar) Constr. rmsd 2.97407e+02 5.05465e+01 1.93723e-04 DD step 28053499 load imb.: force 21.5% Step Time Lambda 28053500 561070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05115e+03 1.20010e+04 1.98695e+01 7.03174e+01 -9.12277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45619e+04 -1.50361e+04 -1.25683e+05 3.16567e+04 -9.40268e+04 Temperature Pressure (bar) Constr. rmsd 3.02811e+02 2.09278e+01 1.91166e-04 DD step 28053999 load imb.: force 17.7% Step Time Lambda 28054000 561080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08612e+03 1.22167e+04 2.69417e+01 5.74147e+01 -9.08280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50364e+04 -1.52745e+04 -1.25752e+05 3.16748e+04 -9.40768e+04 Temperature Pressure (bar) Constr. rmsd 3.02985e+02 1.09769e+00 1.92741e-04 DD step 28054499 load imb.: force 18.8% Step Time Lambda 28054500 561090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06933e+03 1.22423e+04 2.68433e+01 5.50604e+01 -9.09060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53284e+04 -1.53258e+04 -1.26167e+05 3.15228e+04 -9.46439e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 3.25188e+01 1.97645e-04 DD step 28054999 load imb.: force 18.8% Step Time Lambda 28055000 561100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96373e+03 1.22489e+04 3.27007e+01 4.89681e+01 -9.08056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46514e+04 -1.52510e+04 -1.25414e+05 3.10739e+04 -9.43398e+04 Temperature Pressure (bar) Constr. rmsd 2.97237e+02 -4.33612e+01 1.89782e-04 DD step 28055499 load imb.: force 17.2% Step Time Lambda 28055500 561110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09810e+03 1.23175e+04 3.23370e+01 5.10179e+01 -9.08235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48900e+04 -1.54445e+04 -1.25659e+05 3.13495e+04 -9.43094e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 -1.86332e+01 2.03449e-04 DD step 28055999 load imb.: force 18.8% Step Time Lambda 28056000 561120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06861e+03 1.22265e+04 1.74613e+01 7.73481e+01 -9.16777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51363e+04 -1.52180e+04 -1.26642e+05 3.13325e+04 -9.53097e+04 Temperature Pressure (bar) Constr. rmsd 2.99711e+02 6.23987e+01 1.88080e-04 DD step 28056499 load imb.: force 20.1% Step Time Lambda 28056500 561130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03189e+03 1.21676e+04 2.97818e+01 6.11297e+01 -9.15853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43311e+04 -1.51729e+04 -1.25799e+05 3.16447e+04 -9.41542e+04 Temperature Pressure (bar) Constr. rmsd 3.02697e+02 -3.48227e+01 1.93012e-04 DD step 28056999 load imb.: force 19.0% Step Time Lambda 28057000 561140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12196e+03 1.21794e+04 2.68712e+01 3.56347e+01 -9.10283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48713e+04 -1.52161e+04 -1.25752e+05 3.09393e+04 -9.48127e+04 Temperature Pressure (bar) Constr. rmsd 2.95949e+02 2.62166e+01 2.01965e-04 DD step 28057499 load imb.: force 19.6% Step Time Lambda 28057500 561150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06137e+03 1.23003e+04 3.78479e+01 6.26646e+01 -9.10691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50228e+04 -1.52979e+04 -1.25928e+05 3.12728e+04 -9.46549e+04 Temperature Pressure (bar) Constr. rmsd 2.99139e+02 3.05136e+01 2.01554e-04 DD step 28057999 load imb.: force 18.7% Step Time Lambda 28058000 561160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08883e+03 1.21064e+04 3.50032e+01 5.39186e+01 -9.18997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46495e+04 -1.51685e+04 -1.26434e+05 3.08995e+04 -9.55340e+04 Temperature Pressure (bar) Constr. rmsd 2.95569e+02 -1.05409e+01 1.97854e-04 DD step 28058499 load imb.: force 16.0% Step Time Lambda 28058500 561170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00212e+03 1.21961e+04 2.25018e+01 5.61494e+01 -9.12743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42454e+04 -1.51655e+04 -1.25408e+05 3.13407e+04 -9.40677e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 -2.25802e+01 1.95260e-04 DD step 28058999 load imb.: force 20.1% Step Time Lambda 28059000 561180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30059e+03 1.22205e+04 5.59028e+01 6.65624e+01 -9.10891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47378e+04 -1.53531e+04 -1.25536e+05 3.14411e+04 -9.40953e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 -1.57974e+01 1.90003e-04 DD step 28059499 load imb.: force 20.8% Step Time Lambda 28059500 561190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24599e+03 1.22310e+04 2.70369e+01 4.59353e+01 -9.09822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50573e+04 -1.53479e+04 -1.25837e+05 3.11233e+04 -9.47141e+04 Temperature Pressure (bar) Constr. rmsd 2.97710e+02 8.39352e+01 1.91599e-04 DD step 28059999 load imb.: force 18.0% Step Time Lambda 28060000 561200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13090e+03 1.21682e+04 2.20202e+01 7.51464e+01 -9.10316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47371e+04 -1.53426e+04 -1.25715e+05 3.15923e+04 -9.41228e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 8.68265e+01 2.07258e-04 DD step 28060499 load imb.: force 17.8% Step Time Lambda 28060500 561210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12428e+03 1.23537e+04 1.46322e+01 7.36489e+01 -9.11310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52845e+04 -1.52656e+04 -1.26115e+05 3.15883e+04 -9.45267e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 1.13498e+02 2.01572e-04 DD step 28060999 load imb.: force 21.6% Step Time Lambda 28061000 561220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17792e+03 1.21885e+04 2.30503e+01 5.79079e+01 -9.12639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48181e+04 -1.52501e+04 -1.25885e+05 3.16014e+04 -9.42833e+04 Temperature Pressure (bar) Constr. rmsd 3.02283e+02 -3.24096e+01 1.94103e-04 DD step 28061499 load imb.: force 17.8% Step Time Lambda 28061500 561230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00554e+03 1.21378e+04 2.82394e+01 6.71640e+01 -9.12055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41261e+04 -1.51255e+04 -1.25218e+05 3.08024e+04 -9.44160e+04 Temperature Pressure (bar) Constr. rmsd 2.94640e+02 -6.27358e+01 1.78590e-04 DD step 28061999 load imb.: force 15.6% Step Time Lambda 28062000 561240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15490e+03 1.21618e+04 2.94725e+01 7.12696e+01 -9.10353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45812e+04 -1.51270e+04 -1.25326e+05 3.16137e+04 -9.37125e+04 Temperature Pressure (bar) Constr. rmsd 3.02400e+02 -3.59705e+00 1.98669e-04 DD step 28062499 load imb.: force 19.4% Step Time Lambda 28062500 561250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14024e+03 1.20677e+04 2.54020e+01 5.67750e+01 -9.13655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43932e+04 -1.50937e+04 -1.25562e+05 3.16657e+04 -9.38966e+04 Temperature Pressure (bar) Constr. rmsd 3.02898e+02 1.43525e+01 1.89182e-04 DD step 28062999 load imb.: force 22.9% Step Time Lambda 28063000 561260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03308e+03 1.21581e+04 3.76545e+01 7.03916e+01 -9.11082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48168e+04 -1.52163e+04 -1.25842e+05 3.17229e+04 -9.41192e+04 Temperature Pressure (bar) Constr. rmsd 3.03445e+02 6.78184e+01 1.99918e-04 DD step 28063499 load imb.: force 20.3% Step Time Lambda 28063500 561270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18740e+03 1.22449e+04 2.37344e+01 5.54865e+01 -9.09072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50197e+04 -1.53456e+04 -1.25761e+05 3.11124e+04 -9.46486e+04 Temperature Pressure (bar) Constr. rmsd 2.97605e+02 -1.31333e+02 1.96091e-04 DD step 28063999 load imb.: force 20.4% Step Time Lambda 28064000 561280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15093e+03 1.25266e+04 2.71391e+01 5.80824e+01 -9.05793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51162e+04 -1.54352e+04 -1.25368e+05 3.12687e+04 -9.40993e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 5.48277e+01 1.87296e-04 DD step 28064499 load imb.: force 15.5% Step Time Lambda 28064500 561290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17996e+03 1.23363e+04 4.15960e+01 6.34734e+01 -9.09580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52967e+04 -1.53447e+04 -1.25978e+05 3.15210e+04 -9.44571e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 2.93373e+00 2.01196e-04 DD step 28064999 load imb.: force 17.5% Step Time Lambda 28065000 561300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95798e+03 1.22713e+04 2.06866e+01 6.09997e+01 -9.13119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47216e+04 -1.52325e+04 -1.25955e+05 3.12068e+04 -9.47482e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 1.43849e+01 1.89373e-04 DD step 28065499 load imb.: force 22.9% Step Time Lambda 28065500 561310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13902e+03 1.22548e+04 5.94219e+01 7.20580e+01 -9.11561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44779e+04 -1.52316e+04 -1.25340e+05 3.18054e+04 -9.35350e+04 Temperature Pressure (bar) Constr. rmsd 3.04234e+02 -1.89182e+01 2.09172e-04 DD step 28065999 load imb.: force 19.0% Step Time Lambda 28066000 561320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10778e+03 1.22647e+04 4.96194e+01 5.08330e+01 -9.12313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46948e+04 -1.50380e+04 -1.25491e+05 3.11812e+04 -9.43100e+04 Temperature Pressure (bar) Constr. rmsd 2.98263e+02 5.53439e+00 1.99750e-04 DD step 28066499 load imb.: force 20.8% Step Time Lambda 28066500 561330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96776e+03 1.21886e+04 4.18871e+01 5.80133e+01 -9.08733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46159e+04 -1.51586e+04 -1.25391e+05 3.13204e+04 -9.40711e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 4.10152e+01 1.89890e-04 DD step 28066999 load imb.: force 19.7% Step Time Lambda 28067000 561340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92548e+03 1.22242e+04 1.98232e+01 7.39598e+01 -9.12625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47928e+04 -1.52060e+04 -1.26018e+05 3.18147e+04 -9.42031e+04 Temperature Pressure (bar) Constr. rmsd 3.04323e+02 -2.67098e+01 1.93622e-04 DD step 28067499 load imb.: force 26.1% Step Time Lambda 28067500 561350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91791e+03 1.23091e+04 3.39357e+01 5.45216e+01 -9.16892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47095e+04 -1.52136e+04 -1.26297e+05 3.10352e+04 -9.52616e+04 Temperature Pressure (bar) Constr. rmsd 2.96866e+02 -4.12488e+01 1.84942e-04 DD step 28067999 load imb.: force 19.2% Step Time Lambda 28068000 561360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02671e+03 1.20478e+04 2.81605e+01 6.92846e+01 -9.12085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47057e+04 -1.50615e+04 -1.25804e+05 3.18876e+04 -9.39161e+04 Temperature Pressure (bar) Constr. rmsd 3.05020e+02 -1.74081e+01 1.97552e-04 DD step 28068499 load imb.: force 24.1% Step Time Lambda 28068500 561370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02184e+03 1.22072e+04 3.36529e+01 6.92076e+01 -9.10165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40717e+04 -1.51877e+04 -1.24944e+05 3.13748e+04 -9.35691e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 -7.25146e+01 2.00266e-04 DD step 28068999 load imb.: force 19.5% Step Time Lambda 28069000 561380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14851e+03 1.22529e+04 4.24084e+01 6.39362e+01 -9.12166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48838e+04 -1.52117e+04 -1.25804e+05 3.16112e+04 -9.41931e+04 Temperature Pressure (bar) Constr. rmsd 3.02377e+02 4.17236e+01 1.89169e-04 DD step 28069499 load imb.: force 18.7% Step Time Lambda 28069500 561390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84981e+03 1.23269e+04 3.97110e+01 5.80606e+01 -9.08526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47000e+04 -1.52657e+04 -1.25544e+05 3.17543e+04 -9.37894e+04 Temperature Pressure (bar) Constr. rmsd 3.03746e+02 -6.09282e+01 1.98603e-04 DD step 28069999 load imb.: force 22.5% Step Time Lambda 28070000 561400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93541e+03 1.21169e+04 2.70679e+01 7.34310e+01 -9.11696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40153e+04 -1.49254e+04 -1.24957e+05 3.13772e+04 -9.35802e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 -4.39939e+00 1.86338e-04 DD step 28070499 load imb.: force 23.0% Step Time Lambda 28070500 561410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09262e+03 1.24193e+04 2.74540e+01 6.56608e+01 -9.05115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54308e+04 -1.52826e+04 -1.25620e+05 3.14643e+04 -9.41556e+04 Temperature Pressure (bar) Constr. rmsd 3.00971e+02 3.50680e+01 1.94067e-04 DD step 28070999 load imb.: force 21.0% Step Time Lambda 28071000 561420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91681e+03 1.22258e+04 2.12002e+01 4.55555e+01 -9.13510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47501e+04 -1.50322e+04 -1.25924e+05 3.17707e+04 -9.41533e+04 Temperature Pressure (bar) Constr. rmsd 3.03902e+02 -5.09377e+01 1.92882e-04 DD step 28071499 load imb.: force 17.1% Step Time Lambda 28071500 561430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21736e+03 1.23293e+04 2.27693e+01 5.35266e+01 -9.14178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43111e+04 -1.52764e+04 -1.25382e+05 3.10836e+04 -9.42988e+04 Temperature Pressure (bar) Constr. rmsd 2.97330e+02 -3.97223e+01 1.99877e-04 DD step 28071999 load imb.: force 18.3% Step Time Lambda 28072000 561440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97414e+03 1.21426e+04 3.55584e+01 5.51797e+01 -9.10523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40915e+04 -1.50649e+04 -1.25001e+05 3.13653e+04 -9.36359e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 5.30664e+01 1.86194e-04 DD step 28072499 load imb.: force 22.3% Step Time Lambda 28072500 561450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14438e+03 1.22716e+04 2.60088e+01 4.55382e+01 -9.15216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44900e+04 -1.53125e+04 -1.25837e+05 3.12283e+04 -9.46082e+04 Temperature Pressure (bar) Constr. rmsd 2.98714e+02 2.80009e+01 1.95403e-04 DD step 28072999 load imb.: force 24.6% Step Time Lambda 28073000 561460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21894e+03 1.22212e+04 3.35728e+01 3.63396e+01 -9.14129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50133e+04 -1.52662e+04 -1.26182e+05 3.12326e+04 -9.49498e+04 Temperature Pressure (bar) Constr. rmsd 2.98755e+02 -2.73104e+01 1.98325e-04 DD step 28073499 load imb.: force 22.9% Step Time Lambda 28073500 561470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10148e+03 1.23357e+04 2.02387e+01 6.39592e+01 -9.11361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44417e+04 -1.51298e+04 -1.25186e+05 3.13143e+04 -9.38719e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 5.71608e+01 1.95830e-04 DD step 28073999 load imb.: force 23.7% Step Time Lambda 28074000 561480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18492e+03 1.23666e+04 2.76705e+01 5.55128e+01 -9.10424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48350e+04 -1.53517e+04 -1.25594e+05 3.15701e+04 -9.40243e+04 Temperature Pressure (bar) Constr. rmsd 3.01983e+02 9.21059e-03 1.93621e-04 DD step 28074499 load imb.: force 23.3% Step Time Lambda 28074500 561490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11319e+03 1.20505e+04 3.36520e+01 6.91268e+01 -9.06343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51028e+04 -1.52085e+04 -1.25679e+05 3.15476e+04 -9.41316e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 7.52445e+00 1.89150e-04 DD step 28074999 load imb.: force 20.5% Step Time Lambda 28075000 561500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05865e+03 1.23349e+04 3.82221e+01 5.75126e+01 -9.14695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47837e+04 -1.53149e+04 -1.26079e+05 3.10978e+04 -9.49811e+04 Temperature Pressure (bar) Constr. rmsd 2.97465e+02 -5.12771e+01 1.86168e-04 DD step 28075499 load imb.: force 19.5% Step Time Lambda 28075500 561510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21221e+03 1.18449e+04 2.03409e+01 1.03198e+02 -9.17492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39061e+04 -1.50933e+04 -1.25568e+05 3.12223e+04 -9.43455e+04 Temperature Pressure (bar) Constr. rmsd 2.98657e+02 6.01468e+01 1.84060e-04 DD step 28075999 load imb.: force 17.0% Step Time Lambda 28076000 561520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04132e+03 1.24675e+04 1.64194e+01 6.16997e+01 -9.12654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52721e+04 -1.53808e+04 -1.26331e+05 3.17517e+04 -9.45797e+04 Temperature Pressure (bar) Constr. rmsd 3.03721e+02 -3.27332e+01 2.16307e-04 DD step 28076499 load imb.: force 20.9% Step Time Lambda 28076500 561530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20988e+03 1.21550e+04 4.95287e+01 4.65315e+01 -9.11163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46026e+04 -1.51995e+04 -1.25457e+05 3.09949e+04 -9.44626e+04 Temperature Pressure (bar) Constr. rmsd 2.96481e+02 2.68038e+01 1.89270e-04 DD step 28076999 load imb.: force 17.0% Step Time Lambda 28077000 561540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10947e+03 1.21820e+04 4.13613e+01 7.40652e+01 -9.13505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47917e+04 -1.53815e+04 -1.26117e+05 3.15205e+04 -9.45962e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 -4.94627e+01 2.01395e-04 DD step 28077499 load imb.: force 22.6% Step Time Lambda 28077500 561550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96173e+03 1.24568e+04 2.58285e+01 4.90057e+01 -9.08820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53683e+04 -1.54081e+04 -1.26165e+05 3.11379e+04 -9.50271e+04 Temperature Pressure (bar) Constr. rmsd 2.97849e+02 -5.75803e+01 2.01413e-04 DD step 28077999 load imb.: force 17.8% Step Time Lambda 28078000 561560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16134e+03 1.22385e+04 2.95248e+01 5.69566e+01 -9.13158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49802e+04 -1.53581e+04 -1.26168e+05 3.16362e+04 -9.45317e+04 Temperature Pressure (bar) Constr. rmsd 3.02616e+02 6.59717e+01 2.07520e-04 DD step 28078499 load imb.: force 19.0% Step Time Lambda 28078500 561570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12066e+03 1.22097e+04 3.52286e+01 7.36655e+01 -9.14033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49372e+04 -1.51863e+04 -1.26088e+05 3.13255e+04 -9.47620e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 -1.78323e+01 1.95874e-04 DD step 28078999 load imb.: force 23.2% Step Time Lambda 28079000 561580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92486e+03 1.23226e+04 3.00761e+01 4.44359e+01 -9.13068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48516e+04 -1.52739e+04 -1.26110e+05 3.09734e+04 -9.51370e+04 Temperature Pressure (bar) Constr. rmsd 2.96275e+02 3.63950e+00 2.03310e-04 DD step 28079499 load imb.: force 17.1% Step Time Lambda 28079500 561590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08779e+03 1.22835e+04 3.00410e+01 6.02407e+01 -9.14247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49110e+04 -1.52154e+04 -1.26089e+05 3.12778e+04 -9.48117e+04 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 -4.21398e+01 1.90100e-04 DD step 28079999 load imb.: force 19.8% Step Time Lambda 28080000 561600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05387e+03 1.22285e+04 2.34175e+01 7.07838e+01 -9.19374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42283e+04 -1.51968e+04 -1.25986e+05 3.10886e+04 -9.48974e+04 Temperature Pressure (bar) Constr. rmsd 2.97378e+02 7.03659e+00 1.92954e-04 DD step 28080499 load imb.: force 19.5% Step Time Lambda 28080500 561610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21430e+03 1.22636e+04 5.20779e+01 9.42063e+01 -9.11112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48696e+04 -1.53766e+04 -1.25733e+05 3.10771e+04 -9.46562e+04 Temperature Pressure (bar) Constr. rmsd 2.97267e+02 -6.27334e+01 1.95551e-04 DD step 28080999 load imb.: force 19.1% Step Time Lambda 28081000 561620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96595e+03 1.20856e+04 2.37411e+01 3.81270e+01 -9.10388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47210e+04 -1.51112e+04 -1.25758e+05 3.14623e+04 -9.42953e+04 Temperature Pressure (bar) Constr. rmsd 3.00952e+02 6.86917e+01 2.00088e-04 DD step 28081499 load imb.: force 18.9% Step Time Lambda 28081500 561630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04350e+03 1.23413e+04 3.12804e+01 7.20740e+01 -9.10608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47877e+04 -1.52985e+04 -1.25659e+05 3.10377e+04 -9.46213e+04 Temperature Pressure (bar) Constr. rmsd 2.96890e+02 -4.07835e+01 1.92755e-04 DD step 28081999 load imb.: force 19.0% Step Time Lambda 28082000 561640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30155e+03 1.21067e+04 2.80901e+01 7.42469e+01 -9.12311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46533e+04 -1.54040e+04 -1.25778e+05 3.10715e+04 -9.47064e+04 Temperature Pressure (bar) Constr. rmsd 2.97214e+02 -8.49320e+01 2.09732e-04 DD step 28082499 load imb.: force 21.4% Step Time Lambda 28082500 561650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84943e+03 1.20731e+04 1.28931e+01 5.58452e+01 -9.11362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42030e+04 -1.51191e+04 -1.25467e+05 3.10213e+04 -9.44457e+04 Temperature Pressure (bar) Constr. rmsd 2.96734e+02 -1.65957e+01 1.86119e-04 DD step 28082999 load imb.: force 16.6% Step Time Lambda 28083000 561660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16037e+03 1.23513e+04 3.60773e+01 3.82007e+01 -9.15641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44643e+04 -1.52099e+04 -1.25652e+05 3.15588e+04 -9.40936e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 -7.61127e+01 1.97887e-04 DD step 28083499 load imb.: force 22.8% Step Time Lambda 28083500 561670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08820e+03 1.22253e+04 2.62089e+01 9.04756e+01 -9.16925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46575e+04 -1.51385e+04 -1.26058e+05 3.17029e+04 -9.43555e+04 Temperature Pressure (bar) Constr. rmsd 3.03254e+02 -2.92105e+00 1.93197e-04 DD step 28083999 load imb.: force 17.9% Step Time Lambda 28084000 561680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30102e+03 1.23433e+04 1.87936e+01 5.91910e+01 -9.17136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48469e+04 -1.54451e+04 -1.26283e+05 3.15112e+04 -9.47721e+04 Temperature Pressure (bar) Constr. rmsd 3.01420e+02 -3.81107e+01 1.96372e-04 DD step 28084499 load imb.: force 16.8% Step Time Lambda 28084500 561690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34923e+03 1.23978e+04 2.22122e+01 5.92037e+01 -9.15606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51504e+04 -1.54829e+04 -1.26365e+05 3.15281e+04 -9.48373e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 3.40981e+01 2.04236e-04 DD step 28084999 load imb.: force 20.0% Step Time Lambda 28085000 561700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92957e+03 1.23865e+04 2.27843e+01 5.50659e+01 -9.09708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53375e+04 -1.52962e+04 -1.26211e+05 3.17151e+04 -9.44954e+04 Temperature Pressure (bar) Constr. rmsd 3.03370e+02 4.70591e+01 1.97733e-04 DD step 28085499 load imb.: force 18.1% Step Time Lambda 28085500 561710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16367e+03 1.24157e+04 2.69937e+01 8.81681e+01 -9.12517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53448e+04 -1.53447e+04 -1.26247e+05 3.15717e+04 -9.46750e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 1.20411e+01 2.07814e-04 DD step 28085999 load imb.: force 24.5% Step Time Lambda 28086000 561720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93018e+03 1.24578e+04 2.48139e+01 3.78287e+01 -9.07791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52734e+04 -1.53553e+04 -1.25957e+05 3.12686e+04 -9.46885e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 -6.97362e+01 1.97236e-04 DD step 28086499 load imb.: force 20.8% Step Time Lambda 28086500 561730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13578e+03 1.23575e+04 2.86106e+01 4.91490e+01 -9.09187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48479e+04 -1.54056e+04 -1.25601e+05 3.18998e+04 -9.37013e+04 Temperature Pressure (bar) Constr. rmsd 3.05137e+02 -4.28807e+01 2.02383e-04 DD step 28086999 load imb.: force 16.9% Step Time Lambda 28087000 561740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25359e+03 1.20454e+04 3.27002e+01 5.35289e+01 -9.13509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48626e+04 -1.50871e+04 -1.25915e+05 3.13688e+04 -9.45465e+04 Temperature Pressure (bar) Constr. rmsd 3.00058e+02 4.79196e-01 2.05614e-04 DD step 28087499 load imb.: force 20.8% Step Time Lambda 28087500 561750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10121e+03 1.22213e+04 2.62687e+01 5.92975e+01 -9.13057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46252e+04 -1.50207e+04 -1.25544e+05 3.12247e+04 -9.43189e+04 Temperature Pressure (bar) Constr. rmsd 2.98679e+02 3.78159e+01 2.03241e-04 DD step 28087999 load imb.: force 17.5% Step Time Lambda 28088000 561760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08617e+03 1.21337e+04 2.83930e+01 1.02371e+02 -9.10907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39671e+04 -1.51816e+04 -1.24889e+05 3.12473e+04 -9.36414e+04 Temperature Pressure (bar) Constr. rmsd 2.98896e+02 -6.52766e+01 2.15339e-04 DD step 28088499 load imb.: force 18.8% Step Time Lambda 28088500 561770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99031e+03 1.20284e+04 3.42362e+01 7.81590e+01 -9.09456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44749e+04 -1.50746e+04 -1.25364e+05 3.14698e+04 -9.38941e+04 Temperature Pressure (bar) Constr. rmsd 3.01024e+02 1.35510e+01 2.01201e-04 DD step 28088999 load imb.: force 19.6% Step Time Lambda 28089000 561780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79220e+03 1.22922e+04 2.98872e+01 6.63927e+01 -9.12852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47893e+04 -1.50959e+04 -1.25990e+05 3.09570e+04 -9.50326e+04 Temperature Pressure (bar) Constr. rmsd 2.96119e+02 4.25466e+01 1.85956e-04 DD step 28089499 load imb.: force 18.4% Step Time Lambda 28089500 561790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07023e+03 1.21766e+04 2.24452e+01 7.28737e+01 -9.11149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49216e+04 -1.52489e+04 -1.25943e+05 3.13540e+04 -9.45893e+04 Temperature Pressure (bar) Constr. rmsd 2.99916e+02 -5.52959e+01 1.93931e-04 DD step 28089999 load imb.: force 23.1% Step Time Lambda 28090000 561800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16544e+03 1.22289e+04 3.82200e+01 8.18308e+01 -9.12259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42407e+04 -1.52152e+04 -1.25167e+05 3.10249e+04 -9.41425e+04 Temperature Pressure (bar) Constr. rmsd 2.96768e+02 1.05886e+01 1.96045e-04 DD step 28090499 load imb.: force 20.7% Step Time Lambda 28090500 561810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28121e+03 1.23802e+04 3.67660e+01 5.39222e+01 -9.10805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48376e+04 -1.53809e+04 -1.25547e+05 3.14247e+04 -9.41222e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 6.07406e+01 1.97145e-04 DD step 28090999 load imb.: force 19.9% Step Time Lambda 28091000 561820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92961e+03 1.20992e+04 3.30253e+01 7.26416e+01 -9.09373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47996e+04 -1.52634e+04 -1.25866e+05 3.12982e+04 -9.45676e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 -1.69965e+01 1.88306e-04 DD step 28091499 load imb.: force 18.8% Step Time Lambda 28091500 561830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14195e+03 1.23306e+04 2.19984e+01 4.88197e+01 -9.16999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44548e+04 -1.52680e+04 -1.25879e+05 3.14214e+04 -9.44579e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 -4.17884e+01 1.97710e-04 DD step 28091999 load imb.: force 19.1% Step Time Lambda 28092000 561840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82228e+03 1.22495e+04 3.78544e+01 5.60079e+01 -9.11783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52945e+04 -1.52081e+04 -1.26515e+05 3.11348e+04 -9.53806e+04 Temperature Pressure (bar) Constr. rmsd 2.97820e+02 4.85953e+01 1.93676e-04 DD step 28092499 load imb.: force 20.2% Step Time Lambda 28092500 561850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05101e+03 1.23606e+04 4.17905e+01 4.61176e+01 -9.15649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45262e+04 -1.52675e+04 -1.25859e+05 3.15541e+04 -9.43050e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 -1.49141e+01 2.03563e-04 DD step 28092999 load imb.: force 19.1% Step Time Lambda 28093000 561860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07899e+03 1.22517e+04 3.85635e+01 4.95408e+01 -9.11511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50160e+04 -1.52431e+04 -1.25991e+05 3.18505e+04 -9.41409e+04 Temperature Pressure (bar) Constr. rmsd 3.04666e+02 -1.07540e+01 2.09652e-04 DD step 28093499 load imb.: force 19.7% Step Time Lambda 28093500 561870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06306e+03 1.21506e+04 2.87742e+01 7.89395e+01 -9.09399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42274e+04 -1.51430e+04 -1.24989e+05 3.11801e+04 -9.38088e+04 Temperature Pressure (bar) Constr. rmsd 2.98253e+02 -4.73296e+01 1.94557e-04 DD step 28093999 load imb.: force 23.4% Step Time Lambda 28094000 561880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98824e+03 1.24698e+04 3.35938e+01 5.20546e+01 -9.13231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54448e+04 -1.52941e+04 -1.26518e+05 3.15665e+04 -9.49519e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 7.58462e+00 1.96044e-04 DD step 28094499 load imb.: force 25.0% Step Time Lambda 28094500 561890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15476e+03 1.24349e+04 2.42430e+01 6.06983e+01 -9.14189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49086e+04 -1.54012e+04 -1.26054e+05 3.05558e+04 -9.54982e+04 Temperature Pressure (bar) Constr. rmsd 2.92281e+02 4.62494e+01 1.91835e-04 DD step 28094999 load imb.: force 19.6% Step Time Lambda 28095000 561900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15270e+03 1.22712e+04 3.79009e+01 5.54907e+01 -9.13414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51768e+04 -1.53347e+04 -1.26336e+05 3.15361e+04 -9.47996e+04 Temperature Pressure (bar) Constr. rmsd 3.01658e+02 -6.31701e+00 1.90283e-04 DD step 28095499 load imb.: force 19.2% Step Time Lambda 28095500 561910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99534e+03 1.22052e+04 3.66380e+01 7.41258e+01 -9.12866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48224e+04 -1.52625e+04 -1.26060e+05 3.07377e+04 -9.53225e+04 Temperature Pressure (bar) Constr. rmsd 2.94021e+02 1.28787e+00 1.85288e-04 DD step 28095999 load imb.: force 17.7% Step Time Lambda 28096000 561920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09662e+03 1.22090e+04 2.85477e+01 6.24560e+01 -9.12713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48838e+04 -1.51897e+04 -1.25948e+05 3.13057e+04 -9.46425e+04 Temperature Pressure (bar) Constr. rmsd 2.99454e+02 1.14378e+02 1.93704e-04 DD step 28096499 load imb.: force 19.2% Step Time Lambda 28096500 561930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10762e+03 1.24438e+04 2.12740e+01 5.69734e+01 -9.12778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45690e+04 -1.53340e+04 -1.25551e+05 3.13905e+04 -9.41606e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 -1.63823e+01 1.96264e-04 DD step 28096999 load imb.: force 18.2% Step Time Lambda 28097000 561940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09046e+03 1.21887e+04 5.15673e+01 6.71459e+01 -9.06835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49667e+04 -1.52739e+04 -1.25526e+05 3.13951e+04 -9.41312e+04 Temperature Pressure (bar) Constr. rmsd 3.00309e+02 4.98067e+01 1.84968e-04 DD step 28097499 load imb.: force 19.6% Step Time Lambda 28097500 561950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11319e+03 1.22597e+04 2.45075e+01 5.49867e+01 -9.10629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44733e+04 -1.52261e+04 -1.25310e+05 3.14335e+04 -9.38764e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 -4.79902e+01 1.89142e-04 DD step 28097999 load imb.: force 21.1% Step Time Lambda 28098000 561960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01466e+03 1.22352e+04 2.57709e+01 5.46437e+01 -9.12059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44624e+04 -1.52479e+04 -1.25586e+05 3.13088e+04 -9.42772e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 -1.11589e+02 1.95646e-04 DD step 28098499 load imb.: force 21.0% Step Time Lambda 28098500 561970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03076e+03 1.22711e+04 1.36720e+01 6.34873e+01 -9.12261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51015e+04 -1.52019e+04 -1.26150e+05 3.18373e+04 -9.43132e+04 Temperature Pressure (bar) Constr. rmsd 3.04539e+02 1.13739e+02 2.00452e-04 DD step 28098999 load imb.: force 20.2% Step Time Lambda 28099000 561980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02762e+03 1.23090e+04 3.90468e+01 5.83523e+01 -9.07039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45460e+04 -1.53448e+04 -1.25161e+05 3.09813e+04 -9.41794e+04 Temperature Pressure (bar) Constr. rmsd 2.96351e+02 -9.88059e+00 2.04241e-04 DD step 28099499 load imb.: force 18.9% Step Time Lambda 28099500 561990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89931e+03 1.21613e+04 2.42953e+01 4.35120e+01 -9.13372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44383e+04 -1.51301e+04 -1.25777e+05 3.11626e+04 -9.46145e+04 Temperature Pressure (bar) Constr. rmsd 2.98085e+02 -3.10174e+01 1.95896e-04 DD step 28099999 load imb.: force 18.5% Step Time Lambda 28100000 562000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04135e+03 1.22973e+04 4.03252e+01 4.50827e+01 -9.10768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51261e+04 -1.52418e+04 -1.26021e+05 3.14797e+04 -9.45409e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 4.97102e+01 1.99531e-04 DD step 28100499 load imb.: force 22.1% Step Time Lambda 28100500 562010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03131e+03 1.22241e+04 2.06158e+01 6.43610e+01 -9.10723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46829e+04 -1.50875e+04 -1.25502e+05 3.15606e+04 -9.39418e+04 Temperature Pressure (bar) Constr. rmsd 3.01893e+02 3.15116e+01 2.03257e-04 DD step 28100999 load imb.: force 22.4% Step Time Lambda 28101000 562020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80619e+03 1.21500e+04 3.58246e+01 3.90172e+01 -9.13560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44160e+04 -1.50161e+04 -1.25757e+05 3.16534e+04 -9.41036e+04 Temperature Pressure (bar) Constr. rmsd 3.02780e+02 -2.36376e+01 2.05896e-04 DD step 28101499 load imb.: force 19.4% Step Time Lambda 28101500 562030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71022e+03 1.21272e+04 1.59974e+01 6.68093e+01 -9.08138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46802e+04 -1.51259e+04 -1.25700e+05 3.12666e+04 -9.44331e+04 Temperature Pressure (bar) Constr. rmsd 2.99080e+02 3.85465e+00 1.92288e-04 DD step 28101999 load imb.: force 21.1% Step Time Lambda 28102000 562040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13613e+03 1.21864e+04 3.18388e+01 6.81661e+01 -9.17049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48875e+04 -1.53262e+04 -1.26496e+05 3.16323e+04 -9.48637e+04 Temperature Pressure (bar) Constr. rmsd 3.02579e+02 -6.64155e+01 1.95356e-04 DD step 28102499 load imb.: force 24.3% Step Time Lambda 28102500 562050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96806e+03 1.21744e+04 3.04074e+01 6.89085e+01 -9.11837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38768e+04 -1.50788e+04 -1.24898e+05 3.09129e+04 -9.39846e+04 Temperature Pressure (bar) Constr. rmsd 2.95697e+02 -1.00621e+01 1.96457e-04 DD step 28102999 load imb.: force 18.4% Step Time Lambda 28103000 562060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75592e+03 1.20995e+04 3.11289e+01 5.45517e+01 -9.10795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41474e+04 -1.51040e+04 -1.25390e+05 3.14418e+04 -9.39481e+04 Temperature Pressure (bar) Constr. rmsd 3.00756e+02 -3.17084e+01 1.92567e-04 DD step 28103499 load imb.: force 15.8% Step Time Lambda 28103500 562070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88322e+03 1.22216e+04 3.41630e+01 5.23510e+01 -9.10082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46787e+04 -1.51899e+04 -1.25686e+05 3.16240e+04 -9.40615e+04 Temperature Pressure (bar) Constr. rmsd 3.02499e+02 -2.04829e+00 2.08102e-04 DD step 28103999 load imb.: force 18.2% Step Time Lambda 28104000 562080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95747e+03 1.21015e+04 2.60451e+01 5.35252e+01 -9.09008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47989e+04 -1.51159e+04 -1.25677e+05 3.14160e+04 -9.42609e+04 Temperature Pressure (bar) Constr. rmsd 3.00510e+02 5.10216e+01 1.93124e-04 DD step 28104499 load imb.: force 21.7% Step Time Lambda 28104500 562090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01144e+03 1.22452e+04 2.20837e+01 6.01538e+01 -9.05709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52376e+04 -1.52239e+04 -1.25694e+05 3.12585e+04 -9.44350e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 1.89889e+01 1.94691e-04 DD step 28104999 load imb.: force 21.2% Step Time Lambda 28105000 562100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06993e+03 1.24801e+04 2.75311e+01 6.24919e+01 -9.11460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51972e+04 -1.53763e+04 -1.26079e+05 3.09427e+04 -9.51368e+04 Temperature Pressure (bar) Constr. rmsd 2.95982e+02 3.99712e+01 1.96150e-04 DD step 28105499 load imb.: force 17.8% Step Time Lambda 28105500 562110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01168e+03 1.23717e+04 1.72957e+01 5.45280e+01 -9.10958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48489e+04 -1.54062e+04 -1.25896e+05 3.10517e+04 -9.48440e+04 Temperature Pressure (bar) Constr. rmsd 2.97025e+02 -2.14086e+01 1.88472e-04 DD step 28105999 load imb.: force 19.0% Step Time Lambda 28106000 562120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10558e+03 1.23874e+04 2.92921e+01 5.45692e+01 -9.15667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49952e+04 -1.53622e+04 -1.26347e+05 3.12313e+04 -9.51160e+04 Temperature Pressure (bar) Constr. rmsd 2.98742e+02 5.80187e+01 1.96009e-04 DD step 28106499 load imb.: force 22.8% Step Time Lambda 28106500 562130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09116e+03 1.23111e+04 2.75140e+01 4.60428e+01 -9.13486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48113e+04 -1.52560e+04 -1.25940e+05 3.08424e+04 -9.50978e+04 Temperature Pressure (bar) Constr. rmsd 2.95022e+02 -3.85797e+01 2.01637e-04 DD step 28106999 load imb.: force 16.5% Step Time Lambda 28107000 562140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00467e+03 1.22458e+04 2.58249e+01 5.34667e+01 -9.05199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44850e+04 -1.51951e+04 -1.24870e+05 3.12067e+04 -9.36636e+04 Temperature Pressure (bar) Constr. rmsd 2.98507e+02 -8.55389e+01 1.92982e-04 DD step 28107499 load imb.: force 24.0% Step Time Lambda 28107500 562150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29897e+03 1.24403e+04 3.85458e+01 6.59447e+01 -9.19311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48324e+04 -1.53034e+04 -1.26223e+05 3.16790e+04 -9.45443e+04 Temperature Pressure (bar) Constr. rmsd 3.03025e+02 6.99195e+01 2.01622e-04 DD step 28107999 load imb.: force 20.6% Step Time Lambda 28108000 562160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15443e+03 1.22850e+04 4.04339e+01 5.69999e+01 -9.14773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50902e+04 -1.53257e+04 -1.26356e+05 3.15442e+04 -9.48121e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 -3.34582e+00 1.96366e-04 DD step 28108499 load imb.: force 16.7% Step Time Lambda 28108500 562170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12588e+03 1.21774e+04 3.18343e+01 4.76246e+01 -9.19500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45215e+04 -1.49939e+04 -1.26083e+05 3.11238e+04 -9.49589e+04 Temperature Pressure (bar) Constr. rmsd 2.97714e+02 6.23962e+01 1.91839e-04 DD step 28108999 load imb.: force 20.6% Step Time Lambda 28109000 562180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03032e+03 1.21788e+04 2.66359e+01 6.34706e+01 -9.11241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38823e+04 -1.52135e+04 -1.24921e+05 3.16939e+04 -9.32269e+04 Temperature Pressure (bar) Constr. rmsd 3.03167e+02 4.48597e+01 2.00568e-04 DD step 28109499 load imb.: force 19.9% Step Time Lambda 28109500 562190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88252e+03 1.21169e+04 2.76170e+01 9.62574e+01 -9.07507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44848e+04 -1.51852e+04 -1.25298e+05 3.12521e+04 -9.40454e+04 Temperature Pressure (bar) Constr. rmsd 2.98942e+02 -3.10249e+01 1.95588e-04 DD step 28109999 load imb.: force 20.9% Step Time Lambda 28110000 562200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07794e+03 1.22046e+04 4.59448e+01 7.07334e+01 -9.09322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49282e+04 -1.52494e+04 -1.25711e+05 3.12719e+04 -9.44387e+04 Temperature Pressure (bar) Constr. rmsd 2.99131e+02 -9.21825e+01 1.92804e-04 DD step 28110499 load imb.: force 24.9% Step Time Lambda 28110500 562210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06527e+03 1.23019e+04 2.78062e+01 8.70398e+01 -9.09002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47653e+04 -1.52943e+04 -1.25478e+05 3.12773e+04 -9.42006e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 -2.17200e+01 1.85346e-04 DD step 28110999 load imb.: force 20.7% Step Time Lambda 28111000 562220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17275e+03 1.22215e+04 3.24448e+01 5.13764e+01 -9.16583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51030e+04 -1.52586e+04 -1.26542e+05 3.11489e+04 -9.53930e+04 Temperature Pressure (bar) Constr. rmsd 2.97955e+02 3.99580e+01 1.89196e-04 DD step 28111499 load imb.: force 17.8% Step Time Lambda 28111500 562230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22855e+03 1.22274e+04 2.52972e+01 7.43238e+01 -9.16301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48665e+04 -1.53090e+04 -1.26250e+05 3.15642e+04 -9.46857e+04 Temperature Pressure (bar) Constr. rmsd 3.01927e+02 4.77749e+00 1.96134e-04 DD step 28111999 load imb.: force 16.9% Step Time Lambda 28112000 562240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12246e+03 1.23754e+04 3.00111e+01 6.81714e+01 -9.13239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54613e+04 -1.51754e+04 -1.26365e+05 3.14704e+04 -9.48942e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 7.30897e+01 1.92852e-04 DD step 28112499 load imb.: force 21.9% Step Time Lambda 28112500 562250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09564e+03 1.23480e+04 3.36303e+01 5.73174e+01 -9.04537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49903e+04 -1.51311e+04 -1.25041e+05 3.12384e+04 -9.38022e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 6.30359e+01 1.90643e-04 DD step 28112999 load imb.: force 17.9% Step Time Lambda 28113000 562260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22130e+03 1.25219e+04 3.52198e+01 4.91249e+01 -9.11163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55594e+04 -1.54473e+04 -1.26295e+05 3.19086e+04 -9.43867e+04 Temperature Pressure (bar) Constr. rmsd 3.05222e+02 1.48569e+02 2.10181e-04 DD step 28113499 load imb.: force 20.5% Step Time Lambda 28113500 562270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20719e+03 1.23117e+04 3.08951e+01 4.85641e+01 -9.03145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50106e+04 -1.52528e+04 -1.24980e+05 3.13143e+04 -9.36653e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 -2.39524e+01 1.96967e-04 DD step 28113999 load imb.: force 18.4% Step Time Lambda 28114000 562280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92904e+03 1.19914e+04 2.86717e+01 6.53238e+01 -9.08243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45342e+04 -1.50766e+04 -1.25421e+05 3.15879e+04 -9.38328e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 -3.19436e+01 1.92309e-04 DD step 28114499 load imb.: force 19.9% Step Time Lambda 28114500 562290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98052e+03 1.25102e+04 2.74007e+01 7.57652e+01 -9.09387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50296e+04 -1.53433e+04 -1.25718e+05 3.07637e+04 -9.49541e+04 Temperature Pressure (bar) Constr. rmsd 2.94269e+02 2.94795e+01 1.90722e-04 DD step 28114999 load imb.: force 26.0% Step Time Lambda 28115000 562300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09414e+03 1.24277e+04 2.51069e+01 6.13609e+01 -9.09306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47289e+04 -1.52873e+04 -1.25338e+05 3.19895e+04 -9.33489e+04 Temperature Pressure (bar) Constr. rmsd 3.05995e+02 -4.19109e+01 2.10380e-04 DD step 28115499 load imb.: force 18.4% Step Time Lambda 28115500 562310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10558e+03 1.22608e+04 2.80253e+01 5.80995e+01 -9.09918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51032e+04 -1.53465e+04 -1.25989e+05 3.16956e+04 -9.42933e+04 Temperature Pressure (bar) Constr. rmsd 3.03184e+02 -1.22323e+02 2.01956e-04 DD step 28115999 load imb.: force 22.0% Step Time Lambda 28116000 562320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09160e+03 1.21536e+04 1.94006e+01 6.45811e+01 -9.15066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42982e+04 -1.50767e+04 -1.25552e+05 3.13815e+04 -9.41709e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 1.75498e+01 1.90303e-04 DD step 28116499 load imb.: force 23.0% Step Time Lambda 28116500 562330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19721e+03 1.22226e+04 3.21584e+01 6.09953e+01 -9.12022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43727e+04 -1.53073e+04 -1.25369e+05 3.14650e+04 -9.39042e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 -5.90108e+01 2.05754e-04 DD step 28116999 load imb.: force 18.7% Step Time Lambda 28117000 562340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11752e+03 1.21675e+04 3.55528e+01 7.32242e+01 -9.13033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48790e+04 -1.51929e+04 -1.25981e+05 3.13557e+04 -9.46257e+04 Temperature Pressure (bar) Constr. rmsd 2.99932e+02 4.99030e+01 1.93534e-04 DD step 28117499 load imb.: force 21.9% Step Time Lambda 28117500 562350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99616e+03 1.24188e+04 2.57390e+01 5.52150e+01 -9.10720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52371e+04 -1.53482e+04 -1.26161e+05 3.14630e+04 -9.46983e+04 Temperature Pressure (bar) Constr. rmsd 3.00959e+02 3.67749e+01 1.89949e-04 DD step 28117999 load imb.: force 17.1% Step Time Lambda 28118000 562360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07414e+03 1.19672e+04 2.33700e+01 7.37794e+01 -9.10986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46042e+04 -1.52109e+04 -1.25775e+05 3.16436e+04 -9.41317e+04 Temperature Pressure (bar) Constr. rmsd 3.02686e+02 7.93916e+01 2.00015e-04 DD step 28118499 load imb.: force 19.2% Step Time Lambda 28118500 562370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11923e+03 1.23508e+04 3.37029e+01 5.33125e+01 -9.09499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45691e+04 -1.52974e+04 -1.25259e+05 3.14426e+04 -9.38168e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 -2.63961e+01 1.92775e-04 DD step 28118999 load imb.: force 19.2% Step Time Lambda 28119000 562380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93699e+03 1.24460e+04 2.28962e+01 5.80207e+01 -9.12772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50159e+04 -1.51979e+04 -1.26027e+05 3.10474e+04 -9.49796e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 -1.76884e+01 2.03961e-04 DD step 28119499 load imb.: force 19.6% Step Time Lambda 28119500 562390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02971e+03 1.22943e+04 2.20429e+01 5.32260e+01 -9.05822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43448e+04 -1.52406e+04 -1.24768e+05 3.13794e+04 -9.33889e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 7.21874e+01 1.90340e-04 DD step 28119999 load imb.: force 22.8% Step Time Lambda 28120000 562400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90243e+03 1.23456e+04 2.82480e+01 4.79521e+01 -9.06279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49155e+04 -1.53007e+04 -1.25520e+05 3.13191e+04 -9.42008e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 2.25290e+01 1.95270e-04 DD step 28120499 load imb.: force 16.1% Step Time Lambda 28120500 562410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11733e+03 1.22882e+04 3.65266e+01 6.41914e+01 -9.12990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44601e+04 -1.52913e+04 -1.25544e+05 3.15746e+04 -9.39697e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 5.26701e+01 2.01663e-04 DD step 28120999 load imb.: force 20.4% Step Time Lambda 28121000 562420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13307e+03 1.22784e+04 3.32164e+01 7.13724e+01 -9.09331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49788e+04 -1.52366e+04 -1.25632e+05 3.06843e+04 -9.49482e+04 Temperature Pressure (bar) Constr. rmsd 2.93510e+02 6.84075e+01 1.93124e-04 DD step 28121499 load imb.: force 20.2% Step Time Lambda 28121500 562430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31126e+03 1.22488e+04 1.96509e+01 5.23342e+01 -9.14295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51944e+04 -1.53887e+04 -1.26380e+05 3.12439e+04 -9.51366e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 -8.42939e+01 1.91021e-04 DD step 28121999 load imb.: force 21.2% Step Time Lambda 28122000 562440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17173e+03 1.23020e+04 3.31185e+01 6.69728e+01 -9.06607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53592e+04 -1.54859e+04 -1.25932e+05 3.08673e+04 -9.50646e+04 Temperature Pressure (bar) Constr. rmsd 2.95261e+02 5.07081e+01 1.97639e-04 DD step 28122499 load imb.: force 19.0% Step Time Lambda 28122500 562450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28961e+03 1.23528e+04 3.63992e+01 6.69958e+01 -9.13395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51805e+04 -1.53333e+04 -1.26107e+05 3.13650e+04 -9.47425e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 -8.99308e+00 1.85155e-04 DD step 28122999 load imb.: force 19.6% Step Time Lambda 28123000 562460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24901e+03 1.22213e+04 2.03502e+01 5.86642e+01 -9.14587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49253e+04 -1.53843e+04 -1.26219e+05 3.19912e+04 -9.42277e+04 Temperature Pressure (bar) Constr. rmsd 3.06012e+02 1.02530e+01 2.00397e-04 DD step 28123499 load imb.: force 20.2% Step Time Lambda 28123500 562470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06354e+03 1.22065e+04 2.70014e+01 7.99497e+01 -9.13002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46333e+04 -1.52982e+04 -1.25855e+05 3.19768e+04 -9.38779e+04 Temperature Pressure (bar) Constr. rmsd 3.05873e+02 1.63059e+01 1.98591e-04 DD step 28123999 load imb.: force 17.4% Step Time Lambda 28124000 562480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03817e+03 1.22470e+04 3.55891e+01 4.80703e+01 -9.06115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49595e+04 -1.52700e+04 -1.25472e+05 3.12417e+04 -9.42305e+04 Temperature Pressure (bar) Constr. rmsd 2.98842e+02 8.22608e+01 1.95666e-04 DD step 28124499 load imb.: force 17.0% Step Time Lambda 28124500 562490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37441e+03 1.21856e+04 2.85935e+01 5.63987e+01 -9.12800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47886e+04 -1.53208e+04 -1.25744e+05 3.16523e+04 -9.40921e+04 Temperature Pressure (bar) Constr. rmsd 3.02769e+02 1.44345e+01 1.97402e-04 DD step 28124999 load imb.: force 21.1% Step Time Lambda 28125000 562500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07715e+03 1.22918e+04 2.46494e+01 8.91100e+01 -9.11192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49937e+04 -1.52851e+04 -1.25915e+05 3.16973e+04 -9.42180e+04 Temperature Pressure (bar) Constr. rmsd 3.03200e+02 -1.76275e+01 2.18378e-04 DD step 28125499 load imb.: force 18.2% Step Time Lambda 28125500 562510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24924e+03 1.22589e+04 2.93558e+01 4.70466e+01 -9.14606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48354e+04 -1.52791e+04 -1.25990e+05 3.11964e+04 -9.47941e+04 Temperature Pressure (bar) Constr. rmsd 2.98409e+02 -8.15272e+01 2.06492e-04 DD step 28125999 load imb.: force 18.1% Step Time Lambda 28126000 562520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03974e+03 1.22056e+04 2.58387e+01 7.32272e+01 -9.14370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37967e+04 -1.50854e+04 -1.24975e+05 3.10550e+04 -9.39197e+04 Temperature Pressure (bar) Constr. rmsd 2.97056e+02 -3.29143e+01 1.99812e-04 DD step 28126499 load imb.: force 17.3% Step Time Lambda 28126500 562530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92850e+03 1.23927e+04 2.75642e+01 5.80832e+01 -9.12721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44825e+04 -1.52493e+04 -1.25597e+05 3.11783e+04 -9.44188e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 -1.48937e+02 2.06916e-04 DD step 28126999 load imb.: force 19.0% Step Time Lambda 28127000 562540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.60920e+03 1.23359e+04 2.55494e+01 6.06855e+01 -9.07908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52138e+04 -1.52521e+04 -1.26225e+05 3.16581e+04 -9.45673e+04 Temperature Pressure (bar) Constr. rmsd 3.02826e+02 -6.41406e+01 1.94963e-04 DD step 28127499 load imb.: force 20.1% Step Time Lambda 28127500 562550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08503e+03 1.23295e+04 2.19277e+01 6.08726e+01 -9.11838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50690e+04 -1.52812e+04 -1.26037e+05 3.15539e+04 -9.44828e+04 Temperature Pressure (bar) Constr. rmsd 3.01828e+02 4.06828e+01 1.90632e-04 DD step 28127999 load imb.: force 21.9% Step Time Lambda 28128000 562560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16725e+03 1.21565e+04 3.65897e+01 5.35146e+01 -9.05721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52398e+04 -1.53521e+04 -1.25750e+05 3.14546e+04 -9.42955e+04 Temperature Pressure (bar) Constr. rmsd 3.00879e+02 1.87075e+01 1.99054e-04 DD step 28128499 load imb.: force 18.6% Step Time Lambda 28128500 562570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14728e+03 1.21417e+04 2.62691e+01 7.53356e+01 -9.04839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48748e+04 -1.52164e+04 -1.25184e+05 3.14540e+04 -9.37304e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 -3.58636e+01 1.99576e-04 DD step 28128999 load imb.: force 20.3% Step Time Lambda 28129000 562580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08963e+03 1.24743e+04 2.92415e+01 6.16239e+01 -9.11750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50377e+04 -1.52880e+04 -1.25846e+05 3.12101e+04 -9.46357e+04 Temperature Pressure (bar) Constr. rmsd 2.98540e+02 -2.32077e+01 2.01627e-04 DD step 28129499 load imb.: force 19.1% Step Time Lambda 28129500 562590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00750e+03 1.21042e+04 3.10080e+01 6.54480e+01 -9.13506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46791e+04 -1.52964e+04 -1.26118e+05 3.10839e+04 -9.50340e+04 Temperature Pressure (bar) Constr. rmsd 2.97333e+02 -4.50159e+01 1.93674e-04 DD step 28129999 load imb.: force 19.8% Step Time Lambda 28130000 562600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99439e+03 1.22428e+04 4.25088e+01 6.74931e+01 -9.11546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48160e+04 -1.51709e+04 -1.25794e+05 3.12953e+04 -9.44991e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 -2.76610e+01 1.97811e-04 DD step 28130499 load imb.: force 21.4% Step Time Lambda 28130500 562610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25191e+03 1.21994e+04 3.58079e+01 7.25650e+01 -9.10638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54490e+04 -1.51862e+04 -1.26139e+05 3.14234e+04 -9.47159e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 4.35073e+01 1.89086e-04 DD step 28130999 load imb.: force 20.5% Step Time Lambda 28131000 562620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15839e+03 1.21342e+04 2.37091e+01 6.73953e+01 -9.09831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45554e+04 -1.52648e+04 -1.25420e+05 3.08530e+04 -9.45667e+04 Temperature Pressure (bar) Constr. rmsd 2.95124e+02 -3.22480e+01 1.91525e-04 DD step 28131499 load imb.: force 21.7% Step Time Lambda 28131500 562630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09626e+03 1.21395e+04 3.53604e+01 5.71617e+01 -9.13458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43882e+04 -1.52207e+04 -1.25626e+05 3.19251e+04 -9.37014e+04 Temperature Pressure (bar) Constr. rmsd 3.05379e+02 2.92433e+01 1.94591e-04 DD step 28131999 load imb.: force 17.3% Step Time Lambda 28132000 562640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09419e+03 1.22000e+04 3.28789e+01 5.66285e+01 -9.12325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48220e+04 -1.52090e+04 -1.25880e+05 3.14068e+04 -9.44731e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 5.08825e+01 1.88859e-04 DD step 28132499 load imb.: force 21.3% Step Time Lambda 28132500 562650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05597e+03 1.21087e+04 2.64266e+01 6.18912e+01 -9.06278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43650e+04 -1.51487e+04 -1.24889e+05 3.13936e+04 -9.34949e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 1.22583e+01 2.00271e-04 DD step 28132999 load imb.: force 22.6% Step Time Lambda 28133000 562660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98266e+03 1.19095e+04 4.05431e+01 5.75407e+01 -9.10114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49702e+04 -1.50201e+04 -1.26011e+05 3.12498e+04 -9.47616e+04 Temperature Pressure (bar) Constr. rmsd 2.98920e+02 9.29605e+01 2.05940e-04 DD step 28133499 load imb.: force 19.8% Step Time Lambda 28133500 562670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06773e+03 1.21851e+04 4.75351e+01 7.21458e+01 -9.11799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46855e+04 -1.53274e+04 -1.25820e+05 3.11208e+04 -9.46994e+04 Temperature Pressure (bar) Constr. rmsd 2.97686e+02 -4.68040e+01 2.06261e-04 DD step 28133999 load imb.: force 19.0% Step Time Lambda 28134000 562680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06556e+03 1.21695e+04 2.31889e+01 5.32678e+01 -9.11969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47987e+04 -1.51875e+04 -1.25872e+05 3.12344e+04 -9.46371e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 5.34070e+01 2.07912e-04 DD step 28134499 load imb.: force 22.3% Step Time Lambda 28134500 562690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89759e+03 1.23338e+04 3.57897e+01 6.61965e+01 -9.09990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50295e+04 -1.52724e+04 -1.25967e+05 3.11165e+04 -9.48509e+04 Temperature Pressure (bar) Constr. rmsd 2.97645e+02 -2.32647e+01 2.06980e-04 DD step 28134999 load imb.: force 21.4% Step Time Lambda 28135000 562700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29822e+03 1.21315e+04 4.03947e+01 7.13820e+01 -9.16257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48484e+04 -1.53260e+04 -1.26259e+05 3.13400e+04 -9.49186e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 -3.04208e+01 1.93315e-04 DD step 28135499 load imb.: force 18.6% Step Time Lambda 28135500 562710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98022e+03 1.23089e+04 1.52526e+01 8.06431e+01 -9.07219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54553e+04 -1.52372e+04 -1.26029e+05 3.10981e+04 -9.49311e+04 Temperature Pressure (bar) Constr. rmsd 2.97469e+02 1.32379e+02 1.93572e-04 DD step 28135999 load imb.: force 24.3% Step Time Lambda 28136000 562720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08207e+03 1.20837e+04 3.66340e+01 5.65660e+01 -9.08130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44625e+04 -1.52795e+04 -1.25296e+05 3.12511e+04 -9.40449e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 2.30332e+01 1.95957e-04 DD step 28136499 load imb.: force 24.5% Step Time Lambda 28136500 562730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20760e+03 1.21171e+04 3.62807e+01 6.56228e+01 -9.11040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45531e+04 -1.51764e+04 -1.25407e+05 3.11694e+04 -9.42375e+04 Temperature Pressure (bar) Constr. rmsd 2.98151e+02 -2.37169e+01 1.92446e-04 DD step 28136999 load imb.: force 22.0% Step Time Lambda 28137000 562740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99048e+03 1.23243e+04 3.60225e+01 5.84204e+01 -9.08822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44671e+04 -1.52829e+04 -1.25223e+05 3.16270e+04 -9.35959e+04 Temperature Pressure (bar) Constr. rmsd 3.02527e+02 -7.59493e+00 1.96714e-04 DD step 28137499 load imb.: force 19.7% Step Time Lambda 28137500 562750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92997e+03 1.22209e+04 2.59010e+01 5.60414e+01 -9.05371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47594e+04 -1.51997e+04 -1.25263e+05 3.13749e+04 -9.38886e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 -3.40743e+00 2.05169e-04 DD step 28137999 load imb.: force 18.6% Step Time Lambda 28138000 562760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20624e+03 1.22653e+04 4.50777e+01 5.14671e+01 -9.10516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47478e+04 -1.53629e+04 -1.25594e+05 3.15153e+04 -9.40789e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 4.05270e+01 1.91690e-04 DD step 28138499 load imb.: force 18.0% Step Time Lambda 28138500 562770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94677e+03 1.22448e+04 2.47974e+01 6.67351e+01 -9.06862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50098e+04 -1.52444e+04 -1.25657e+05 3.14242e+04 -9.42332e+04 Temperature Pressure (bar) Constr. rmsd 3.00587e+02 6.89823e+01 1.98764e-04 DD step 28138999 load imb.: force 23.2% Step Time Lambda 28139000 562780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96205e+03 1.24549e+04 2.26080e+01 4.80827e+01 -9.02236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51004e+04 -1.53644e+04 -1.25201e+05 3.14304e+04 -9.37704e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 1.19534e+02 1.95173e-04 DD step 28139499 load imb.: force 22.1% Step Time Lambda 28139500 562790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86019e+03 1.22078e+04 1.71081e+01 5.81929e+01 -9.10500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43761e+04 -1.50782e+04 -1.25361e+05 3.19342e+04 -9.34269e+04 Temperature Pressure (bar) Constr. rmsd 3.05466e+02 5.02342e+01 2.05184e-04 DD step 28139999 load imb.: force 24.0% Step Time Lambda 28140000 562800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14050e+03 1.22386e+04 3.68923e+01 6.69669e+01 -9.13556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47688e+04 -1.54030e+04 -1.26044e+05 3.16207e+04 -9.44237e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 2.03750e+01 1.88024e-04 DD step 28140499 load imb.: force 20.3% Step Time Lambda 28140500 562810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03234e+03 1.22389e+04 1.77253e+01 4.48264e+01 -9.03105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51394e+04 -1.53190e+04 -1.25435e+05 3.12923e+04 -9.41428e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 -8.76124e+00 1.87875e-04 DD step 28140999 load imb.: force 23.8% Step Time Lambda 28141000 562820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09665e+03 1.22712e+04 3.82740e+01 6.63560e+01 -9.17035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.52251e+04 -1.26092e+05 3.17135e+04 -9.43782e+04 Temperature Pressure (bar) Constr. rmsd 3.03355e+02 -2.88363e+01 1.98021e-04 DD step 28141499 load imb.: force 19.4% Step Time Lambda 28141500 562830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00515e+03 1.22707e+04 2.33027e+01 5.39090e+01 -9.09315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49093e+04 -1.52188e+04 -1.25707e+05 3.13627e+04 -9.43439e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 -2.34579e+01 1.93590e-04 DD step 28141999 load imb.: force 19.4% Step Time Lambda 28142000 562840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85777e+03 1.20251e+04 2.02069e+01 5.04960e+01 -9.05133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50761e+04 -1.51699e+04 -1.25806e+05 3.14934e+04 -9.43122e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 -2.59133e+00 1.89052e-04 DD step 28142499 load imb.: force 20.0% Step Time Lambda 28142500 562850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15641e+03 1.22613e+04 3.81391e+01 6.38436e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46285e+04 -1.53630e+04 -1.25629e+05 3.14450e+04 -9.41838e+04 Temperature Pressure (bar) Constr. rmsd 3.00787e+02 1.19367e+01 1.92304e-04 DD step 28142999 load imb.: force 20.7% Step Time Lambda 28143000 562860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86602e+03 1.23930e+04 1.59706e+01 7.07301e+01 -9.10360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43200e+04 -1.51989e+04 -1.25209e+05 3.14910e+04 -9.37181e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 -6.84613e+01 1.93439e-04 DD step 28143499 load imb.: force 20.5% Step Time Lambda 28143500 562870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05649e+03 1.21129e+04 1.82156e+01 6.44511e+01 -9.08282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43575e+04 -1.51841e+04 -1.25118e+05 3.11058e+04 -9.40119e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 -9.93034e+01 1.89131e-04 DD step 28143999 load imb.: force 23.4% Step Time Lambda 28144000 562880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99312e+03 1.22647e+04 3.24613e+01 7.27061e+01 -9.09526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52645e+04 -1.53141e+04 -1.26168e+05 3.12921e+04 -9.48761e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 1.82164e+02 1.95030e-04 DD step 28144499 load imb.: force 20.7% Step Time Lambda 28144500 562890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05092e+03 1.19352e+04 2.44472e+01 4.89209e+01 -9.03458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44836e+04 -1.51289e+04 -1.24899e+05 3.14613e+04 -9.34376e+04 Temperature Pressure (bar) Constr. rmsd 3.00942e+02 3.06759e+01 2.03958e-04 DD step 28144999 load imb.: force 22.4% Step Time Lambda 28145000 562900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01995e+03 1.23812e+04 4.34042e+01 5.42395e+01 -9.10028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50029e+04 -1.52659e+04 -1.25773e+05 3.17284e+04 -9.40445e+04 Temperature Pressure (bar) Constr. rmsd 3.03497e+02 -4.01351e+01 2.02137e-04 DD step 28145499 load imb.: force 22.1% Step Time Lambda 28145500 562910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91750e+03 1.21921e+04 1.76702e+01 6.89799e+01 -9.03214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45378e+04 -1.51357e+04 -1.24799e+05 3.12775e+04 -9.35212e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 -2.93209e+01 1.98860e-04 DD step 28145999 load imb.: force 21.0% Step Time Lambda 28146000 562920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14081e+03 1.21860e+04 2.67130e+01 5.86955e+01 -9.12308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51439e+04 -1.51317e+04 -1.26094e+05 3.10958e+04 -9.49985e+04 Temperature Pressure (bar) Constr. rmsd 2.97446e+02 -2.20067e+01 1.91799e-04 DD step 28146499 load imb.: force 18.8% Step Time Lambda 28146500 562930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00403e+03 1.24240e+04 4.36834e+01 7.39011e+01 -9.11020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46868e+04 -1.53210e+04 -1.25564e+05 3.13358e+04 -9.42284e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 7.10428e+01 1.87948e-04 DD step 28146999 load imb.: force 20.2% Step Time Lambda 28147000 562940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03594e+03 1.22770e+04 3.45988e+01 5.59048e+01 -9.08523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50957e+04 -1.51930e+04 -1.25738e+05 3.15656e+04 -9.41719e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 -2.10804e+01 1.93277e-04 DD step 28147499 load imb.: force 20.0% Step Time Lambda 28147500 562950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95940e+03 1.22275e+04 3.41711e+01 5.72319e+01 -9.08790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49797e+04 -1.53318e+04 -1.25912e+05 3.15755e+04 -9.43366e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 1.04474e+02 1.98849e-04 DD step 28147999 load imb.: force 20.6% Step Time Lambda 28148000 562960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08542e+03 1.22996e+04 3.13945e+01 4.66215e+01 -9.09219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53606e+04 -1.51688e+04 -1.25988e+05 3.11572e+04 -9.48310e+04 Temperature Pressure (bar) Constr. rmsd 2.98034e+02 -6.73996e+01 1.92308e-04 DD step 28148499 load imb.: force 25.3% Step Time Lambda 28148500 562970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01119e+03 1.25797e+04 1.63914e+01 5.32439e+01 -9.10905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50427e+04 -1.52717e+04 -1.25744e+05 3.17208e+04 -9.40237e+04 Temperature Pressure (bar) Constr. rmsd 3.03424e+02 -1.10197e+01 1.96454e-04 DD step 28148999 load imb.: force 21.5% Step Time Lambda 28149000 562980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22743e+03 1.21909e+04 3.21327e+01 4.63823e+01 -9.07161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50913e+04 -1.52672e+04 -1.25578e+05 3.18468e+04 -9.37309e+04 Temperature Pressure (bar) Constr. rmsd 3.04630e+02 7.64818e+01 1.99204e-04 DD step 28149499 load imb.: force 21.4% Step Time Lambda 28149500 562990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05501e+03 1.21804e+04 3.32371e+01 5.25354e+01 -9.15329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49617e+04 -1.52955e+04 -1.26469e+05 3.08841e+04 -9.55849e+04 Temperature Pressure (bar) Constr. rmsd 2.95421e+02 -9.18004e+01 1.90398e-04 DD step 28149999 load imb.: force 21.1% Step Time Lambda 28150000 563000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02417e+03 1.22250e+04 3.30197e+01 5.67698e+01 -9.10056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43352e+04 -1.52911e+04 -1.25293e+05 3.17133e+04 -9.35796e+04 Temperature Pressure (bar) Constr. rmsd 3.03354e+02 -9.79227e+01 2.11429e-04 DD step 28150499 load imb.: force 25.7% Step Time Lambda 28150500 563010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02274e+03 1.19610e+04 2.86469e+01 4.40410e+01 -9.04915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45845e+04 -1.51220e+04 -1.25142e+05 3.15385e+04 -9.36031e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 3.48096e+01 1.95682e-04 DD step 28150999 load imb.: force 21.6% Step Time Lambda 28151000 563020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91418e+03 1.22291e+04 3.58789e+01 4.61164e+01 -9.06711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43559e+04 -1.51367e+04 -1.24938e+05 3.16781e+04 -9.32603e+04 Temperature Pressure (bar) Constr. rmsd 3.03017e+02 -4.78920e+01 1.96363e-04 DD step 28151499 load imb.: force 22.7% Step Time Lambda 28151500 563030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07221e+03 1.23330e+04 3.39536e+01 5.63106e+01 -9.11608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47815e+04 -1.52556e+04 -1.25702e+05 3.15389e+04 -9.41635e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 -2.85879e+00 2.01419e-04 DD step 28151999 load imb.: force 20.3% Step Time Lambda 28152000 563040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22484e+03 1.23980e+04 1.59618e+01 6.44117e+01 -9.11916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44867e+04 -1.53927e+04 -1.25368e+05 3.14905e+04 -9.38773e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 -4.58024e+01 1.93395e-04 DD step 28152499 load imb.: force 21.9% Step Time Lambda 28152500 563050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91997e+03 1.21870e+04 2.35525e+01 7.99744e+01 -9.08359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45532e+04 -1.51757e+04 -1.25354e+05 3.14968e+04 -9.38575e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 -5.06248e+01 1.99461e-04 DD step 28152999 load imb.: force 22.8% Step Time Lambda 28153000 563060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77221e+03 1.22411e+04 2.34986e+01 5.27909e+01 -9.14660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49856e+04 -1.51312e+04 -1.26493e+05 3.11291e+04 -9.53640e+04 Temperature Pressure (bar) Constr. rmsd 2.97765e+02 8.28927e+00 2.06632e-04 DD step 28153499 load imb.: force 23.6% Step Time Lambda 28153500 563070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78302e+03 1.22533e+04 1.78260e+01 5.00035e+01 -9.12168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52883e+04 -1.52733e+04 -1.26674e+05 3.11811e+04 -9.54931e+04 Temperature Pressure (bar) Constr. rmsd 2.98263e+02 3.33547e+01 2.01014e-04 DD step 28153999 load imb.: force 23.2% Step Time Lambda 28154000 563080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25761e+03 1.23134e+04 2.48509e+01 5.21682e+01 -9.07685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56078e+04 -1.54174e+04 -1.26146e+05 3.12424e+04 -9.49032e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 2.29373e+01 1.93765e-04 DD step 28154499 load imb.: force 24.5% Step Time Lambda 28154500 563090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99955e+03 1.22710e+04 3.46280e+01 3.50446e+01 -9.06874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44789e+04 -1.51407e+04 -1.24967e+05 3.11832e+04 -9.37836e+04 Temperature Pressure (bar) Constr. rmsd 2.98282e+02 1.53572e+01 1.95569e-04 DD step 28154999 load imb.: force 21.3% Step Time Lambda 28155000 563100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13301e+03 1.25535e+04 2.37086e+01 6.56167e+01 -9.08916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57720e+04 -1.55138e+04 -1.26402e+05 3.16281e+04 -9.47736e+04 Temperature Pressure (bar) Constr. rmsd 3.02538e+02 7.15441e+01 1.98571e-04 DD step 28155499 load imb.: force 18.9% Step Time Lambda 28155500 563110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13758e+03 1.21856e+04 3.10626e+01 6.38320e+01 -9.10157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45673e+04 -1.52447e+04 -1.25410e+05 3.08976e+04 -9.45120e+04 Temperature Pressure (bar) Constr. rmsd 2.95551e+02 4.02531e+01 2.02471e-04 DD step 28155999 load imb.: force 21.4% Step Time Lambda 28156000 563120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00801e+03 1.22604e+04 1.79562e+01 8.64886e+01 -9.11561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49324e+04 -1.53394e+04 -1.26055e+05 3.13012e+04 -9.47539e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 -2.64805e+01 1.89444e-04 DD step 28156499 load imb.: force 19.6% Step Time Lambda 28156500 563130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08894e+03 1.21863e+04 2.29305e+01 6.29069e+01 -9.13129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47368e+04 -1.51915e+04 -1.25880e+05 3.10439e+04 -9.48362e+04 Temperature Pressure (bar) Constr. rmsd 2.96950e+02 -7.71958e+00 1.94591e-04 DD step 28156999 load imb.: force 23.0% Step Time Lambda 28157000 563140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23989e+03 1.20321e+04 4.52161e+01 6.24081e+01 -9.18999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46008e+04 -1.50808e+04 -1.26202e+05 3.15824e+04 -9.46196e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 -3.46664e+01 1.93175e-04 DD step 28157499 load imb.: force 19.2% Step Time Lambda 28157500 563150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25364e+03 1.23077e+04 2.06279e+01 5.26494e+01 -9.14614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47643e+04 -1.52997e+04 -1.25891e+05 3.13263e+04 -9.45645e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 1.39830e+02 1.98953e-04 DD step 28157999 load imb.: force 18.2% Step Time Lambda 28158000 563160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15606e+03 1.24313e+04 4.22607e+01 5.89022e+01 -9.13403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50363e+04 -1.53348e+04 -1.26023e+05 3.09539e+04 -9.50690e+04 Temperature Pressure (bar) Constr. rmsd 2.96089e+02 1.86626e+01 1.89289e-04 DD step 28158499 load imb.: force 18.1% Step Time Lambda 28158500 563170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97416e+03 1.20103e+04 3.17549e+01 5.87560e+01 -9.10760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48415e+04 -1.50372e+04 -1.25880e+05 3.16999e+04 -9.41799e+04 Temperature Pressure (bar) Constr. rmsd 3.03225e+02 -5.37679e+01 1.87954e-04 DD step 28158999 load imb.: force 21.4% Step Time Lambda 28159000 563180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18150e+03 1.21440e+04 2.58256e+01 4.46552e+01 -9.14427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48624e+04 -1.52345e+04 -1.26144e+05 3.13668e+04 -9.47769e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 -5.61357e+01 2.03429e-04 DD step 28159499 load imb.: force 21.3% Step Time Lambda 28159500 563190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28724e+03 1.23904e+04 3.51734e+01 5.33735e+01 -9.12131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56564e+04 -1.53484e+04 -1.26452e+05 3.13887e+04 -9.50630e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 4.61879e+01 1.97877e-04 DD step 28159999 load imb.: force 19.8% Step Time Lambda 28160000 563200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16812e+03 1.23525e+04 2.59171e+01 6.98252e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51196e+04 -1.52330e+04 -1.25894e+05 3.15438e+04 -9.43500e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 6.57766e+00 1.99033e-04 DD step 28160499 load imb.: force 21.5% Step Time Lambda 28160500 563210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17517e+03 1.24482e+04 3.39375e+01 6.99395e+01 -9.09304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52104e+04 -1.53913e+04 -1.25805e+05 3.14644e+04 -9.43404e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 8.10599e+01 2.02067e-04 DD step 28160999 load imb.: force 18.8% Step Time Lambda 28161000 563220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00982e+03 1.24039e+04 2.13103e+01 7.29766e+01 -9.11800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.52785e+04 -1.25730e+05 3.12090e+04 -9.45209e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 -2.03747e+00 2.09518e-04 DD step 28161499 load imb.: force 20.7% Step Time Lambda 28161500 563230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92338e+03 1.22649e+04 2.15022e+01 7.03328e+01 -9.09043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47108e+04 -1.52794e+04 -1.25614e+05 3.14796e+04 -9.41347e+04 Temperature Pressure (bar) Constr. rmsd 3.01117e+02 -3.37696e+01 2.00061e-04 DD step 28161999 load imb.: force 24.1% Step Time Lambda 28162000 563240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08722e+03 1.20829e+04 3.40866e+01 9.17522e+01 -9.09396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51281e+04 -1.51812e+04 -1.25953e+05 3.14134e+04 -9.45395e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 1.51944e+01 1.88547e-04 DD step 28162499 load imb.: force 22.8% Step Time Lambda 28162500 563250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07838e+03 1.24209e+04 1.89469e+01 5.58752e+01 -9.08562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49927e+04 -1.53094e+04 -1.25584e+05 3.13160e+04 -9.42681e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 1.55378e+00 2.06777e-04 DD step 28162999 load imb.: force 23.7% Step Time Lambda 28163000 563260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19813e+03 1.20705e+04 2.04342e+01 5.14983e+01 -9.10474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42069e+04 -1.52247e+04 -1.25138e+05 3.12024e+04 -9.39360e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 -2.53401e+01 1.99850e-04 DD step 28163499 load imb.: force 16.9% Step Time Lambda 28163500 563270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83869e+03 1.24140e+04 1.96834e+01 7.74176e+01 -9.11050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44309e+04 -1.52779e+04 -1.25464e+05 3.12435e+04 -9.42204e+04 Temperature Pressure (bar) Constr. rmsd 2.98860e+02 -1.01206e+02 1.91244e-04 DD step 28163999 load imb.: force 23.9% Step Time Lambda 28164000 563280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99980e+03 1.24251e+04 2.83424e+01 5.32422e+01 -9.19188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44856e+04 -1.51589e+04 -1.26057e+05 3.06483e+04 -9.54084e+04 Temperature Pressure (bar) Constr. rmsd 2.93166e+02 -4.86156e+01 1.85357e-04 DD step 28164499 load imb.: force 17.9% Step Time Lambda 28164500 563290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07505e+03 1.21147e+04 2.36651e+01 6.00579e+01 -9.10854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49150e+04 -1.53397e+04 -1.26067e+05 3.14559e+04 -9.46107e+04 Temperature Pressure (bar) Constr. rmsd 3.00891e+02 5.44746e+01 1.86381e-04 DD step 28164999 load imb.: force 17.7% Step Time Lambda 28165000 563300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06015e+03 1.23725e+04 2.83431e+01 5.20835e+01 -9.13378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48966e+04 -1.53181e+04 -1.26039e+05 3.15044e+04 -9.45351e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 -6.88380e+01 2.02294e-04 DD step 28165499 load imb.: force 22.8% Step Time Lambda 28165500 563310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11690e+03 1.24534e+04 2.15679e+01 5.76310e+01 -9.15125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47691e+04 -1.53136e+04 -1.25946e+05 3.08925e+04 -9.50532e+04 Temperature Pressure (bar) Constr. rmsd 2.95502e+02 -1.85089e+01 1.86844e-04 DD step 28165999 load imb.: force 19.7% Step Time Lambda 28166000 563320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16352e+03 1.21567e+04 4.18626e+01 6.44766e+01 -9.08532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44608e+04 -1.53265e+04 -1.25214e+05 3.11869e+04 -9.40271e+04 Temperature Pressure (bar) Constr. rmsd 2.98318e+02 1.33763e+02 1.90447e-04 DD step 28166499 load imb.: force 22.4% Step Time Lambda 28166500 563330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01823e+03 1.20118e+04 3.09526e+01 3.62297e+01 -9.09398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42614e+04 -1.51800e+04 -1.25284e+05 3.14301e+04 -9.38539e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 -9.24713e+01 2.16205e-04 DD step 28166999 load imb.: force 18.8% Step Time Lambda 28167000 563340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12587e+03 1.25046e+04 3.19120e+01 5.86143e+01 -9.09203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50877e+04 -1.53668e+04 -1.25654e+05 3.19734e+04 -9.36803e+04 Temperature Pressure (bar) Constr. rmsd 3.05841e+02 1.00700e+02 2.06459e-04 DD step 28167499 load imb.: force 23.5% Step Time Lambda 28167500 563350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95074e+03 1.24029e+04 2.20933e+01 6.36720e+01 -9.13025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52531e+04 -1.53372e+04 -1.26453e+05 3.10082e+04 -9.54451e+04 Temperature Pressure (bar) Constr. rmsd 2.96608e+02 1.61273e+02 1.96328e-04 DD step 28167999 load imb.: force 20.3% Step Time Lambda 28168000 563360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05497e+03 1.21843e+04 4.66466e+01 5.09781e+01 -9.07128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42298e+04 -1.52403e+04 -1.24846e+05 3.12746e+04 -9.35714e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 -5.38914e+01 1.98296e-04 DD step 28168499 load imb.: force 24.8% Step Time Lambda 28168500 563370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87879e+03 1.25233e+04 2.77956e+01 5.14460e+01 -9.06044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53919e+04 -1.53638e+04 -1.25879e+05 3.09703e+04 -9.49085e+04 Temperature Pressure (bar) Constr. rmsd 2.96246e+02 2.88825e+01 1.99800e-04 DD step 28168999 load imb.: force 21.9% Step Time Lambda 28169000 563380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06486e+03 1.22133e+04 3.08142e+01 7.40374e+01 -9.11977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48163e+04 -1.53128e+04 -1.25944e+05 3.11860e+04 -9.47578e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 1.81109e+01 2.08142e-04 DD step 28169499 load imb.: force 20.7% Step Time Lambda 28169500 563390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04311e+03 1.22864e+04 2.35941e+01 8.36731e+01 -9.06165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56873e+04 -1.54480e+04 -1.26315e+05 3.17322e+04 -9.45828e+04 Temperature Pressure (bar) Constr. rmsd 3.03534e+02 6.01505e+01 1.99018e-04 DD step 28169999 load imb.: force 19.8% Step Time Lambda 28170000 563400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95509e+03 1.23084e+04 1.95939e+01 6.68273e+01 -9.07049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50305e+04 -1.52720e+04 -1.25657e+05 3.18364e+04 -9.38210e+04 Temperature Pressure (bar) Constr. rmsd 3.04531e+02 -1.23991e+01 1.95490e-04 DD step 28170499 load imb.: force 19.6% Step Time Lambda 28170500 563410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01305e+03 1.23395e+04 2.02602e+01 5.47928e+01 -9.10029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50451e+04 -1.52888e+04 -1.25909e+05 3.11926e+04 -9.47165e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 -4.45433e-01 1.91513e-04 DD step 28170999 load imb.: force 17.4% Step Time Lambda 28171000 563420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01615e+03 1.21844e+04 2.39529e+01 5.59561e+01 -9.07674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45118e+04 -1.52474e+04 -1.25246e+05 3.20199e+04 -9.32262e+04 Temperature Pressure (bar) Constr. rmsd 3.06286e+02 -4.91512e+01 1.91556e-04 DD step 28171499 load imb.: force 20.0% Step Time Lambda 28171500 563430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99859e+03 1.23310e+04 2.48904e+01 5.67201e+01 -9.07137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48269e+04 -1.51216e+04 -1.25251e+05 3.13051e+04 -9.39460e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 4.13539e+00 2.01060e-04 DD step 28171999 load imb.: force 19.2% Step Time Lambda 28172000 563440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14961e+03 1.21677e+04 2.09905e+01 6.34560e+01 -9.08125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51091e+04 -1.54482e+04 -1.25968e+05 3.17352e+04 -9.42328e+04 Temperature Pressure (bar) Constr. rmsd 3.03562e+02 -7.93792e+01 1.98906e-04 DD step 28172499 load imb.: force 17.5% Step Time Lambda 28172500 563450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06638e+03 1.22558e+04 3.19855e+01 6.11923e+01 -9.08212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53591e+04 -1.53267e+04 -1.26092e+05 3.10306e+04 -9.50610e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 7.47492e+01 1.79404e-04 DD step 28172999 load imb.: force 21.2% Step Time Lambda 28173000 563460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77121e+03 1.23525e+04 2.31857e+01 6.75935e+01 -9.10532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51288e+04 -1.52324e+04 -1.26200e+05 3.11606e+04 -9.50393e+04 Temperature Pressure (bar) Constr. rmsd 2.98066e+02 4.09299e+01 1.96762e-04 DD step 28173499 load imb.: force 19.7% Step Time Lambda 28173500 563470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05342e+03 1.24474e+04 3.10354e+01 7.20616e+01 -9.07541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53067e+04 -1.54288e+04 -1.25886e+05 3.12652e+04 -9.46206e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 3.03759e+01 2.02930e-04 DD step 28173999 load imb.: force 18.1% Step Time Lambda 28174000 563480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00269e+03 1.23618e+04 2.59922e+01 4.01600e+01 -9.08069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51105e+04 -1.51692e+04 -1.25656e+05 3.11212e+04 -9.45348e+04 Temperature Pressure (bar) Constr. rmsd 2.97690e+02 2.42012e+01 1.88389e-04 DD step 28174499 load imb.: force 20.7% Step Time Lambda 28174500 563490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98418e+03 1.24645e+04 1.97159e+01 6.60289e+01 -9.13411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50944e+04 -1.54105e+04 -1.26312e+05 3.20089e+04 -9.43026e+04 Temperature Pressure (bar) Constr. rmsd 3.06181e+02 -2.25900e+00 2.01827e-04 DD step 28174999 load imb.: force 19.6% Step Time Lambda 28175000 563500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06070e+03 1.21765e+04 2.46823e+01 7.33496e+01 -9.10468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50983e+04 -1.52125e+04 -1.26022e+05 3.05487e+04 -9.54737e+04 Temperature Pressure (bar) Constr. rmsd 2.92213e+02 1.24813e+02 1.82037e-04 DD step 28175499 load imb.: force 19.8% Step Time Lambda 28175500 563510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13217e+03 1.19478e+04 2.38765e+01 5.28983e+01 -9.10401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47575e+04 -1.51942e+04 -1.25835e+05 3.16437e+04 -9.41914e+04 Temperature Pressure (bar) Constr. rmsd 3.02688e+02 1.73613e+01 2.01451e-04 DD step 28175999 load imb.: force 22.2% Step Time Lambda 28176000 563520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16365e+03 1.24514e+04 3.01455e+01 6.00997e+01 -9.08755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56352e+04 -1.52495e+04 -1.26055e+05 3.10329e+04 -9.50221e+04 Temperature Pressure (bar) Constr. rmsd 2.96844e+02 4.36900e+01 1.93215e-04 DD step 28176499 load imb.: force 19.4% Step Time Lambda 28176500 563530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00353e+03 1.23444e+04 2.93305e+01 5.38113e+01 -9.17326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47764e+04 -1.52259e+04 -1.26304e+05 3.10616e+04 -9.52422e+04 Temperature Pressure (bar) Constr. rmsd 2.97120e+02 -1.45699e+02 1.92492e-04 DD step 28176999 load imb.: force 21.3% Step Time Lambda 28177000 563540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21291e+03 1.22055e+04 2.97925e+01 5.43525e+01 -9.12169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53864e+04 -1.54438e+04 -1.26545e+05 3.16317e+04 -9.49128e+04 Temperature Pressure (bar) Constr. rmsd 3.02573e+02 -9.19369e+00 1.91302e-04 DD step 28177499 load imb.: force 17.6% Step Time Lambda 28177500 563550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13119e+03 1.21731e+04 3.55879e+01 7.90731e+01 -9.12512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40306e+04 -1.51554e+04 -1.25018e+05 3.11835e+04 -9.38348e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 -1.08761e+01 1.90366e-04 DD step 28177999 load imb.: force 20.9% Step Time Lambda 28178000 563560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15741e+03 1.22880e+04 4.17810e+01 6.00389e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49361e+04 -1.52656e+04 -1.25908e+05 3.09977e+04 -9.49103e+04 Temperature Pressure (bar) Constr. rmsd 2.96508e+02 -2.96717e+01 1.96001e-04 DD step 28178499 load imb.: force 17.7% Step Time Lambda 28178500 563570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89958e+03 1.23209e+04 3.77636e+01 7.50072e+01 -9.09075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48892e+04 -1.52779e+04 -1.25741e+05 3.16345e+04 -9.41069e+04 Temperature Pressure (bar) Constr. rmsd 3.02600e+02 -1.24920e+01 2.01803e-04 DD step 28178999 load imb.: force 19.9% Step Time Lambda 28179000 563580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95080e+03 1.21442e+04 3.23286e+01 8.11170e+01 -9.07431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47333e+04 -1.51808e+04 -1.25449e+05 3.16088e+04 -9.38400e+04 Temperature Pressure (bar) Constr. rmsd 3.02353e+02 1.51825e+01 2.04204e-04 DD step 28179499 load imb.: force 21.0% Step Time Lambda 28179500 563590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97150e+03 1.23794e+04 4.48738e+01 5.61151e+01 -9.07377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48290e+04 -1.54627e+04 -1.25578e+05 3.13133e+04 -9.42643e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 4.03812e+01 1.80116e-04 DD step 28179999 load imb.: force 18.3% Step Time Lambda 28180000 563600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97647e+03 1.22741e+04 3.87385e+01 6.83482e+01 -9.08072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46261e+04 -1.52285e+04 -1.25304e+05 3.14128e+04 -9.38913e+04 Temperature Pressure (bar) Constr. rmsd 3.00479e+02 -2.73825e+01 1.94051e-04 DD step 28180499 load imb.: force 21.2% Step Time Lambda 28180500 563610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99327e+03 1.21876e+04 3.19842e+01 6.86447e+01 -9.08510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48734e+04 -1.52129e+04 -1.25656e+05 3.14670e+04 -9.41888e+04 Temperature Pressure (bar) Constr. rmsd 3.00997e+02 2.74273e+00 1.95296e-04 DD step 28180999 load imb.: force 19.7% Step Time Lambda 28181000 563620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06396e+03 1.21980e+04 5.14133e+01 5.95633e+01 -9.09729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48990e+04 -1.51679e+04 -1.25667e+05 3.14410e+04 -9.42259e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 8.49019e+01 1.98495e-04 DD step 28181499 load imb.: force 20.6% Step Time Lambda 28181500 563630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07100e+03 1.23322e+04 2.41803e+01 4.44053e+01 -9.08587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48775e+04 -1.53472e+04 -1.25612e+05 3.15663e+04 -9.40454e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 1.05101e+02 2.05859e-04 DD step 28181999 load imb.: force 22.2% Step Time Lambda 28182000 563640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79515e+03 1.19448e+04 4.23840e+01 5.07065e+01 -9.10422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45915e+04 -1.51000e+04 -1.25901e+05 3.18749e+04 -9.40258e+04 Temperature Pressure (bar) Constr. rmsd 3.04899e+02 -4.81957e+01 2.03454e-04 DD step 28182499 load imb.: force 20.3% Step Time Lambda 28182500 563650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97124e+03 1.21800e+04 2.89949e+01 6.24057e+01 -9.07191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45287e+04 -1.51503e+04 -1.25156e+05 3.17680e+04 -9.33875e+04 Temperature Pressure (bar) Constr. rmsd 3.03877e+02 -3.00115e+01 2.01932e-04 DD step 28182999 load imb.: force 21.3% Step Time Lambda 28183000 563660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99718e+03 1.20696e+04 3.49421e+01 6.10462e+01 -9.09218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45441e+04 -1.53516e+04 -1.25655e+05 3.17105e+04 -9.39441e+04 Temperature Pressure (bar) Constr. rmsd 3.03327e+02 -4.95489e+01 2.07528e-04 DD step 28183499 load imb.: force 18.7% Step Time Lambda 28183500 563670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10050e+03 1.22886e+04 3.74801e+01 5.37053e+01 -9.12360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52728e+04 -1.54844e+04 -1.26513e+05 3.17977e+04 -9.47151e+04 Temperature Pressure (bar) Constr. rmsd 3.04160e+02 -3.16447e+01 1.85650e-04 DD step 28183999 load imb.: force 17.4% Step Time Lambda 28184000 563680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94406e+03 1.22697e+04 2.36770e+01 3.94678e+01 -9.09630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47946e+04 -1.52243e+04 -1.25705e+05 3.12837e+04 -9.44213e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 7.02586e-01 2.01897e-04 DD step 28184499 load imb.: force 18.9% Step Time Lambda 28184500 563690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19739e+03 1.22109e+04 2.35239e+01 6.86896e+01 -9.13197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53986e+04 -1.54302e+04 -1.26648e+05 3.08855e+04 -9.57625e+04 Temperature Pressure (bar) Constr. rmsd 2.95435e+02 5.84257e+01 1.98920e-04 DD step 28184999 load imb.: force 17.2% Step Time Lambda 28185000 563700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03783e+03 1.23498e+04 4.43073e+01 7.69733e+01 -9.16167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41465e+04 -1.53558e+04 -1.25610e+05 3.09772e+04 -9.46329e+04 Temperature Pressure (bar) Constr. rmsd 2.96312e+02 -7.71878e+01 1.89795e-04 DD step 28185499 load imb.: force 21.5% Step Time Lambda 28185500 563710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34035e+03 1.23562e+04 2.19329e+01 5.07385e+01 -9.05792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50994e+04 -1.54048e+04 -1.25314e+05 3.11480e+04 -9.41662e+04 Temperature Pressure (bar) Constr. rmsd 2.97946e+02 1.02071e+02 1.98333e-04 DD step 28185999 load imb.: force 22.2% Step Time Lambda 28186000 563720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19098e+03 1.22835e+04 1.68488e+01 5.49050e+01 -9.14419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53122e+04 -1.52858e+04 -1.26494e+05 3.09820e+04 -9.55117e+04 Temperature Pressure (bar) Constr. rmsd 2.96357e+02 2.79034e+01 1.81392e-04 DD step 28186499 load imb.: force 17.7% Step Time Lambda 28186500 563730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09693e+03 1.21240e+04 2.57269e+01 4.70176e+01 -9.07117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48811e+04 -1.52765e+04 -1.25576e+05 3.16025e+04 -9.39731e+04 Temperature Pressure (bar) Constr. rmsd 3.02293e+02 -3.24323e+01 1.93209e-04 DD step 28186999 load imb.: force 18.1% Step Time Lambda 28187000 563740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01156e+03 1.23090e+04 3.50694e+01 5.86484e+01 -9.06936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49897e+04 -1.52458e+04 -1.25515e+05 3.15921e+04 -9.39228e+04 Temperature Pressure (bar) Constr. rmsd 3.02194e+02 8.58817e+00 1.95500e-04 DD step 28187499 load imb.: force 19.0% Step Time Lambda 28187500 563750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17460e+03 1.22174e+04 2.56294e+01 6.36095e+01 -9.14424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51503e+04 -1.53443e+04 -1.26456e+05 3.10855e+04 -9.53703e+04 Temperature Pressure (bar) Constr. rmsd 2.97348e+02 -3.79748e+01 1.86904e-04 DD step 28187999 load imb.: force 19.7% Step Time Lambda 28188000 563760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24874e+03 1.23311e+04 2.08475e+01 5.67389e+01 -9.13379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50641e+04 -1.54474e+04 -1.26192e+05 3.14827e+04 -9.47093e+04 Temperature Pressure (bar) Constr. rmsd 3.01147e+02 -3.54055e+01 2.00474e-04 DD step 28188499 load imb.: force 21.1% Step Time Lambda 28188500 563770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16578e+03 1.24357e+04 2.47551e+01 6.68312e+01 -9.09919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56912e+04 -1.54792e+04 -1.26469e+05 3.14196e+04 -9.50496e+04 Temperature Pressure (bar) Constr. rmsd 3.00544e+02 -2.96363e+01 1.97684e-04 DD step 28188999 load imb.: force 20.0% Step Time Lambda 28189000 563780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02918e+03 1.21914e+04 2.00964e+01 8.72569e+01 -9.09444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42009e+04 -1.52470e+04 -1.25064e+05 3.07441e+04 -9.43203e+04 Temperature Pressure (bar) Constr. rmsd 2.94082e+02 1.06313e+01 1.74564e-04 DD step 28189499 load imb.: force 19.6% Step Time Lambda 28189500 563790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97440e+03 1.21336e+04 2.95898e+01 5.79258e+01 -9.11474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42644e+04 -1.51154e+04 -1.25332e+05 3.18787e+04 -9.34530e+04 Temperature Pressure (bar) Constr. rmsd 3.04936e+02 1.47834e+01 2.06074e-04 DD step 28189999 load imb.: force 19.3% Step Time Lambda 28190000 563800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94601e+03 1.24518e+04 2.56853e+01 4.38573e+01 -9.08564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56075e+04 -1.54391e+04 -1.26436e+05 3.10689e+04 -9.53668e+04 Temperature Pressure (bar) Constr. rmsd 2.97189e+02 -7.35599e+01 1.82442e-04 DD step 28190499 load imb.: force 18.9% Step Time Lambda 28190500 563810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27918e+03 1.23484e+04 1.94719e+01 5.82613e+01 -9.16131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47624e+04 -1.54449e+04 -1.26115e+05 3.07402e+04 -9.53748e+04 Temperature Pressure (bar) Constr. rmsd 2.94045e+02 -1.44393e+02 1.90337e-04 DD step 28190999 load imb.: force 19.0% Step Time Lambda 28191000 563820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11271e+03 1.23698e+04 2.34714e+01 5.96907e+01 -9.12345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48067e+04 -1.53174e+04 -1.25793e+05 3.13863e+04 -9.44066e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 3.81600e+00 1.99165e-04 DD step 28191499 load imb.: force 19.7% Step Time Lambda 28191500 563830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13817e+03 1.21666e+04 1.88348e+01 8.27089e+01 -9.09814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47319e+04 -1.53338e+04 -1.25641e+05 3.15386e+04 -9.41022e+04 Temperature Pressure (bar) Constr. rmsd 3.01682e+02 2.63849e+01 1.86870e-04 DD step 28191999 load imb.: force 19.8% Step Time Lambda 28192000 563840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21753e+03 1.24345e+04 2.91569e+01 5.81046e+01 -9.15563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48661e+04 -1.53753e+04 -1.26058e+05 3.13781e+04 -9.46804e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 -7.59283e+01 2.00910e-04 DD step 28192499 load imb.: force 22.3% Step Time Lambda 28192500 563850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11434e+03 1.23701e+04 3.57730e+01 6.77578e+01 -9.09238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54583e+04 -1.53701e+04 -1.26164e+05 3.09179e+04 -9.52463e+04 Temperature Pressure (bar) Constr. rmsd 2.95745e+02 -3.75985e+01 1.90013e-04 DD step 28192999 load imb.: force 20.9% Step Time Lambda 28193000 563860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06953e+03 1.25376e+04 2.32302e+01 6.15067e+01 -9.17058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53306e+04 -1.53847e+04 -1.26729e+05 3.10833e+04 -9.56458e+04 Temperature Pressure (bar) Constr. rmsd 2.97327e+02 -8.21639e+01 1.88220e-04 DD step 28193499 load imb.: force 17.9% Step Time Lambda 28193500 563870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02627e+03 1.21471e+04 1.97655e+01 7.06128e+01 -9.10689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45234e+04 -1.53514e+04 -1.25680e+05 3.10569e+04 -9.46231e+04 Temperature Pressure (bar) Constr. rmsd 2.97074e+02 -5.28773e+01 1.87226e-04 DD step 28193999 load imb.: force 21.2% Step Time Lambda 28194000 563880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01046e+03 1.22573e+04 4.67992e+01 5.38806e+01 -9.15503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51405e+04 -1.53806e+04 -1.26703e+05 3.12694e+04 -9.54336e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 1.73048e+01 1.96862e-04 DD step 28194499 load imb.: force 17.4% Step Time Lambda 28194500 563890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01492e+03 1.20800e+04 4.57906e+01 6.36672e+01 -9.10781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50248e+04 -1.51704e+04 -1.26069e+05 3.18291e+04 -9.42399e+04 Temperature Pressure (bar) Constr. rmsd 3.04460e+02 7.99507e+01 1.96012e-04 DD step 28194999 load imb.: force 19.5% Step Time Lambda 28195000 563900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76294e+03 1.21807e+04 2.89315e+01 6.98986e+01 -9.10202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49265e+04 -1.51302e+04 -1.26034e+05 3.09524e+04 -9.50820e+04 Temperature Pressure (bar) Constr. rmsd 2.96075e+02 4.53526e+01 1.94999e-04 DD step 28195499 load imb.: force 20.4% Step Time Lambda 28195500 563910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90328e+03 1.22336e+04 4.48439e+01 5.43634e+01 -9.12587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49750e+04 -1.53564e+04 -1.26354e+05 3.10676e+04 -9.52865e+04 Temperature Pressure (bar) Constr. rmsd 2.97176e+02 -4.60247e+01 1.92840e-04 DD step 28195999 load imb.: force 19.4% Step Time Lambda 28196000 563920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01275e+03 1.21100e+04 2.51866e+01 6.86176e+01 -9.10612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53364e+04 -1.51436e+04 -1.26325e+05 3.10865e+04 -9.52381e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 6.50509e+01 1.98391e-04 DD step 28196499 load imb.: force 19.4% Step Time Lambda 28196500 563930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01841e+03 1.23642e+04 3.06618e+01 6.75004e+01 -9.16500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52827e+04 -1.51996e+04 -1.26651e+05 3.11030e+04 -9.55485e+04 Temperature Pressure (bar) Constr. rmsd 2.97515e+02 1.95333e+01 1.93403e-04 DD step 28196999 load imb.: force 19.9% Step Time Lambda 28197000 563940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01608e+03 1.23524e+04 3.01592e+01 5.32888e+01 -9.06945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51257e+04 -1.51471e+04 -1.25515e+05 3.17027e+04 -9.38127e+04 Temperature Pressure (bar) Constr. rmsd 3.03251e+02 -3.39388e+01 1.98303e-04 DD step 28197499 load imb.: force 19.8% Step Time Lambda 28197500 563950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09097e+03 1.21833e+04 2.41237e+01 5.33814e+01 -9.10838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52616e+04 -1.52408e+04 -1.26234e+05 3.19071e+04 -9.43272e+04 Temperature Pressure (bar) Constr. rmsd 3.05207e+02 -4.52671e+01 2.08180e-04 DD step 28197999 load imb.: force 21.1% Step Time Lambda 28198000 563960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05398e+03 1.22535e+04 3.32917e+01 6.16219e+01 -9.10714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47426e+04 -1.51427e+04 -1.25554e+05 3.14395e+04 -9.41148e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 -1.57618e+00 1.95565e-04 DD step 28198499 load imb.: force 20.4% Step Time Lambda 28198500 563970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03086e+03 1.22744e+04 2.33813e+01 5.45384e+01 -9.11943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51948e+04 -1.53389e+04 -1.26345e+05 3.17348e+04 -9.46101e+04 Temperature Pressure (bar) Constr. rmsd 3.03558e+02 1.43093e+01 1.86400e-04 DD step 28198999 load imb.: force 21.7% Step Time Lambda 28199000 563980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99025e+03 1.22151e+04 2.83020e+01 5.38938e+01 -9.11585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49944e+04 -1.51859e+04 -1.26051e+05 3.17147e+04 -9.43366e+04 Temperature Pressure (bar) Constr. rmsd 3.03366e+02 -3.21084e+00 2.02348e-04 DD step 28199499 load imb.: force 18.6% Step Time Lambda 28199500 563990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13191e+03 1.20984e+04 1.71549e+01 4.69822e+01 -9.10169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45391e+04 -1.53033e+04 -1.25565e+05 3.14743e+04 -9.40906e+04 Temperature Pressure (bar) Constr. rmsd 3.01067e+02 3.79689e+01 1.94660e-04 DD step 28199999 load imb.: force 18.7% Step Time Lambda 28200000 564000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95561e+03 1.24255e+04 3.64980e+01 5.32961e+01 -9.10718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47413e+04 -1.52428e+04 -1.25585e+05 3.15136e+04 -9.40714e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 1.33540e+02 1.96409e-04 DD step 28200499 load imb.: force 20.7% Step Time Lambda 28200500 564010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18601e+03 1.22340e+04 2.77764e+01 6.41239e+01 -9.08837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51847e+04 -1.54357e+04 -1.25992e+05 3.15764e+04 -9.44157e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 1.14614e+01 1.91646e-04 DD step 28200999 load imb.: force 21.9% Step Time Lambda 28201000 564020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09561e+03 1.22252e+04 3.42964e+01 6.82574e+01 -9.12464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51440e+04 -1.52994e+04 -1.26266e+05 3.12620e+04 -9.50044e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 7.43188e+01 2.05061e-04 DD step 28201499 load imb.: force 17.9% Step Time Lambda 28201500 564030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02586e+03 1.20462e+04 3.98111e+01 6.36223e+01 -9.07424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45224e+04 -1.50680e+04 -1.25157e+05 3.13614e+04 -9.37960e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 6.29215e+00 1.80420e-04 DD step 28201999 load imb.: force 19.0% Step Time Lambda 28202000 564040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90742e+03 1.19721e+04 3.13963e+01 7.65795e+01 -9.11423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42847e+04 -1.51213e+04 -1.25561e+05 3.10029e+04 -9.45580e+04 Temperature Pressure (bar) Constr. rmsd 2.96558e+02 -9.21180e+01 1.96613e-04 DD step 28202499 load imb.: force 19.9% Step Time Lambda 28202500 564050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08676e+03 1.23842e+04 2.23664e+01 6.99809e+01 -9.08844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51346e+04 -1.52530e+04 -1.25709e+05 3.10474e+04 -9.46612e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 -2.68516e+01 1.94547e-04 DD step 28202999 load imb.: force 21.0% Step Time Lambda 28203000 564060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14675e+03 1.22404e+04 3.23117e+01 4.40126e+01 -9.09867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43099e+04 -1.51476e+04 -1.24981e+05 3.14887e+04 -9.34920e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -5.16383e+01 1.91581e-04 DD step 28203499 load imb.: force 22.7% Step Time Lambda 28203500 564070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06025e+03 1.20933e+04 2.56955e+01 6.33577e+01 -9.10770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50092e+04 -1.52664e+04 -1.26110e+05 3.14640e+04 -9.46461e+04 Temperature Pressure (bar) Constr. rmsd 3.00968e+02 -1.23764e+01 1.95955e-04 DD step 28203999 load imb.: force 19.4% Step Time Lambda 28204000 564080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21214e+03 1.25185e+04 2.87557e+01 5.97298e+01 -9.14802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47749e+04 -1.52540e+04 -1.25690e+05 3.15458e+04 -9.41441e+04 Temperature Pressure (bar) Constr. rmsd 3.01751e+02 -2.04445e+01 1.89847e-04 DD step 28204499 load imb.: force 21.8% Step Time Lambda 28204500 564090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96331e+03 1.22577e+04 2.40865e+01 4.66464e+01 -9.12816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50988e+04 -1.53067e+04 -1.26395e+05 3.10752e+04 -9.53202e+04 Temperature Pressure (bar) Constr. rmsd 2.97249e+02 1.22345e+01 2.04227e-04 DD step 28204999 load imb.: force 19.7% Step Time Lambda 28205000 564100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10241e+03 1.23672e+04 2.27616e+01 6.53899e+01 -9.14096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53372e+04 -1.53625e+04 -1.26552e+05 3.13305e+04 -9.52210e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 1.03061e+02 1.83990e-04 DD step 28205499 load imb.: force 20.8% Step Time Lambda 28205500 564110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02787e+03 1.22912e+04 2.35039e+01 6.04616e+01 -9.07988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53880e+04 -1.53623e+04 -1.26146e+05 3.14428e+04 -9.47033e+04 Temperature Pressure (bar) Constr. rmsd 3.00766e+02 9.24857e+01 1.91685e-04 DD step 28205999 load imb.: force 21.3% Step Time Lambda 28206000 564120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98970e+03 1.22181e+04 2.91974e+01 4.73166e+01 -9.08773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39294e+04 -1.51451e+04 -1.24667e+05 3.18518e+04 -9.28156e+04 Temperature Pressure (bar) Constr. rmsd 3.04678e+02 -7.26803e+01 1.98754e-04 DD step 28206499 load imb.: force 21.3% Step Time Lambda 28206500 564130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19935e+03 1.23381e+04 2.82681e+01 5.13245e+01 -9.11010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40992e+04 -1.52102e+04 -1.24793e+05 3.13407e+04 -9.34527e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 -3.00165e+01 1.90909e-04 DD step 28206999 load imb.: force 18.7% Step Time Lambda 28207000 564140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03794e+03 1.20846e+04 2.83889e+01 4.17363e+01 -9.15193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45568e+04 -1.50886e+04 -1.25972e+05 3.15185e+04 -9.44536e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 3.13929e+01 1.91989e-04 DD step 28207499 load imb.: force 20.5% Step Time Lambda 28207500 564150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18260e+03 1.21755e+04 3.32762e+01 5.04744e+01 -9.10065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48690e+04 -1.53256e+04 -1.25759e+05 3.13499e+04 -9.44095e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 -1.89076e+01 1.93196e-04 DD step 28207999 load imb.: force 23.4% Step Time Lambda 28208000 564160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23181e+03 1.23635e+04 2.75742e+01 4.14116e+01 -9.12720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51029e+04 -1.52184e+04 -1.25929e+05 3.14353e+04 -9.44936e+04 Temperature Pressure (bar) Constr. rmsd 3.00694e+02 9.60031e+01 2.03715e-04 DD step 28208499 load imb.: force 24.2% Step Time Lambda 28208500 564170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81991e+03 1.23180e+04 2.09267e+01 7.95881e+01 -9.11716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51614e+04 -1.52600e+04 -1.26355e+05 3.12807e+04 -9.50739e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 5.09999e+01 1.99587e-04 DD step 28208999 load imb.: force 19.0% Step Time Lambda 28209000 564180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01194e+03 1.23254e+04 4.40918e+01 8.68943e+01 -9.16238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47617e+04 -1.52006e+04 -1.26118e+05 3.13800e+04 -9.47379e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 5.45851e+01 1.94792e-04 DD step 28209499 load imb.: force 19.9% Step Time Lambda 28209500 564190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12533e+03 1.22876e+04 2.04745e+01 7.82766e+01 -9.11799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45848e+04 -1.52008e+04 -1.25454e+05 3.14147e+04 -9.40392e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 4.27634e+00 2.06813e-04 DD step 28209999 load imb.: force 22.2% Step Time Lambda 28210000 564200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97747e+03 1.26003e+04 3.34456e+01 8.21274e+01 -9.16742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52737e+04 -1.54185e+04 -1.26673e+05 3.10048e+04 -9.56682e+04 Temperature Pressure (bar) Constr. rmsd 2.96576e+02 -1.04679e+01 1.84929e-04 DD step 28210499 load imb.: force 18.7% Step Time Lambda 28210500 564210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17768e+03 1.24036e+04 1.87957e+01 6.63689e+01 -9.14293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49552e+04 -1.53310e+04 -1.26049e+05 3.10999e+04 -9.49490e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 -7.39651e+01 1.97340e-04 DD step 28210999 load imb.: force 18.9% Step Time Lambda 28211000 564220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14870e+03 1.22855e+04 3.33651e+01 5.44630e+01 -9.13205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51516e+04 -1.53944e+04 -1.26344e+05 3.13034e+04 -9.50411e+04 Temperature Pressure (bar) Constr. rmsd 2.99432e+02 8.35859e+00 1.90918e-04 DD step 28211499 load imb.: force 20.8% Step Time Lambda 28211500 564230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06618e+03 1.23487e+04 1.83044e+01 5.85440e+01 -9.08918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48092e+04 -1.53772e+04 -1.25586e+05 3.13461e+04 -9.42403e+04 Temperature Pressure (bar) Constr. rmsd 2.99841e+02 4.99725e+01 1.95098e-04 DD step 28211999 load imb.: force 18.5% Step Time Lambda 28212000 564240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02215e+03 1.21396e+04 2.10926e+01 4.62807e+01 -9.09955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42410e+04 -1.52232e+04 -1.25231e+05 3.10889e+04 -9.41417e+04 Temperature Pressure (bar) Constr. rmsd 2.97380e+02 2.24309e+01 2.04854e-04 DD step 28212499 load imb.: force 25.0% Step Time Lambda 28212500 564250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11962e+03 1.21663e+04 2.59739e+01 5.85044e+01 -9.07216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47768e+04 -1.52056e+04 -1.25334e+05 3.11922e+04 -9.41414e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 5.76199e+01 2.04171e-04 DD step 28212999 load imb.: force 21.4% Step Time Lambda 28213000 564260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99284e+03 1.20230e+04 2.29242e+01 7.37477e+01 -9.13211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48537e+04 -1.52217e+04 -1.26284e+05 3.11788e+04 -9.51052e+04 Temperature Pressure (bar) Constr. rmsd 2.98240e+02 8.18184e+01 1.97711e-04 DD step 28213499 load imb.: force 18.6% Step Time Lambda 28213500 564270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01588e+03 1.22554e+04 2.93405e+01 6.12616e+01 -9.16328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48578e+04 -1.51725e+04 -1.26301e+05 3.16244e+04 -9.46769e+04 Temperature Pressure (bar) Constr. rmsd 3.02503e+02 9.52502e+01 2.06269e-04 DD step 28213999 load imb.: force 16.9% Step Time Lambda 28214000 564280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02195e+03 1.22253e+04 5.33573e+01 5.64385e+01 -9.12171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46294e+04 -1.53087e+04 -1.25798e+05 3.13308e+04 -9.44674e+04 Temperature Pressure (bar) Constr. rmsd 2.99694e+02 -1.33958e+02 1.96874e-04 DD step 28214499 load imb.: force 18.5% Step Time Lambda 28214500 564290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98151e+03 1.22807e+04 3.56339e+01 7.40389e+01 -9.08576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46714e+04 -1.51449e+04 -1.25302e+05 3.15397e+04 -9.37622e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 1.14576e+01 1.92347e-04 DD step 28214999 load imb.: force 19.3% Step Time Lambda 28215000 564300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14121e+03 1.22972e+04 1.65468e+01 6.00970e+01 -9.13234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45526e+04 -1.52881e+04 -1.25649e+05 3.13788e+04 -9.42702e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 -4.57834e+00 1.92385e-04 DD step 28215499 load imb.: force 20.3% Step Time Lambda 28215500 564310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03400e+03 1.24155e+04 2.70264e+01 6.09918e+01 -9.12648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55188e+04 -1.51888e+04 -1.26435e+05 3.09680e+04 -9.54669e+04 Temperature Pressure (bar) Constr. rmsd 2.96224e+02 1.05683e+02 2.03964e-04 DD step 28215999 load imb.: force 20.7% Step Time Lambda 28216000 564320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28687e+03 1.23672e+04 3.80705e+01 5.94894e+01 -9.11226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47432e+04 -1.53626e+04 -1.25477e+05 3.13542e+04 -9.41226e+04 Temperature Pressure (bar) Constr. rmsd 2.99918e+02 6.40477e+00 1.97355e-04 DD step 28216499 load imb.: force 25.0% Step Time Lambda 28216500 564330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11848e+03 1.23810e+04 2.45097e+01 7.58811e+01 -9.10226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50704e+04 -1.53986e+04 -1.25892e+05 3.12345e+04 -9.46572e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 -1.33948e+01 2.06515e-04 DD step 28216999 load imb.: force 16.7% Step Time Lambda 28217000 564340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17542e+03 1.21368e+04 3.56776e+01 6.80260e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53109e+04 -1.52324e+04 -1.26395e+05 3.15228e+04 -9.48719e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 4.77326e+01 1.90659e-04 DD step 28217499 load imb.: force 18.7% Step Time Lambda 28217500 564350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98531e+03 1.19891e+04 2.32373e+01 1.00485e+02 -9.09470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45648e+04 -1.50414e+04 -1.25455e+05 3.15230e+04 -9.39320e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 3.11165e+01 1.87567e-04 DD step 28217999 load imb.: force 18.7% Step Time Lambda 28218000 564360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07157e+03 1.19806e+04 2.87981e+01 8.20664e+01 -9.09889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47445e+04 -1.52576e+04 -1.25828e+05 3.14190e+04 -9.44090e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 1.10198e+02 1.99100e-04 DD step 28218499 load imb.: force 19.4% Step Time Lambda 28218500 564370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90838e+03 1.21052e+04 2.42425e+01 5.71245e+01 -9.13348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50728e+04 -1.52410e+04 -1.26554e+05 3.16996e+04 -9.48541e+04 Temperature Pressure (bar) Constr. rmsd 3.03222e+02 8.84165e+01 1.99721e-04 DD step 28218999 load imb.: force 22.8% Step Time Lambda 28219000 564380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85496e+03 1.20154e+04 6.47726e+01 3.72485e+01 -9.16181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38159e+04 -1.50448e+04 -1.25506e+05 3.11523e+04 -9.43542e+04 Temperature Pressure (bar) Constr. rmsd 2.97987e+02 4.98764e+01 1.91416e-04 DD step 28219499 load imb.: force 17.1% Step Time Lambda 28219500 564390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27430e+03 1.21131e+04 2.51047e+01 4.18229e+01 -9.10976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45896e+04 -1.52987e+04 -1.25532e+05 3.18421e+04 -9.36895e+04 Temperature Pressure (bar) Constr. rmsd 3.04585e+02 -6.38697e+01 1.97927e-04 DD step 28219999 load imb.: force 18.0% Step Time Lambda 28220000 564400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97038e+03 1.20864e+04 3.41679e+01 6.59647e+01 -9.11218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46169e+04 -1.51418e+04 -1.25724e+05 3.17290e+04 -9.39945e+04 Temperature Pressure (bar) Constr. rmsd 3.03504e+02 -6.57689e+00 2.00904e-04 DD step 28220499 load imb.: force 17.1% Step Time Lambda 28220500 564410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27707e+03 1.22636e+04 2.67070e+01 7.99618e+01 -9.10943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44386e+04 -1.53095e+04 -1.25195e+05 3.16564e+04 -9.35386e+04 Temperature Pressure (bar) Constr. rmsd 3.02809e+02 -3.34810e+01 1.89199e-04 DD step 28220999 load imb.: force 21.8% Step Time Lambda 28221000 564420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91672e+03 1.22321e+04 3.19639e+01 4.86521e+01 -9.11756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39431e+04 -1.52640e+04 -1.25153e+05 3.12647e+04 -9.38885e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 -4.17178e+01 1.93190e-04 DD step 28221499 load imb.: force 19.4% Step Time Lambda 28221500 564430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17704e+03 1.23049e+04 3.15817e+01 7.35296e+01 -9.14716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48220e+04 -1.53336e+04 -1.26040e+05 3.18165e+04 -9.42237e+04 Temperature Pressure (bar) Constr. rmsd 3.04340e+02 5.13196e+01 2.07419e-04 DD step 28221999 load imb.: force 18.7% Step Time Lambda 28222000 564440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03831e+03 1.23631e+04 1.23823e+01 6.67986e+01 -9.13184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48454e+04 -1.53068e+04 -1.25990e+05 3.16126e+04 -9.43774e+04 Temperature Pressure (bar) Constr. rmsd 3.02390e+02 1.25686e+01 2.01938e-04 DD step 28222499 load imb.: force 20.0% Step Time Lambda 28222500 564450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05442e+03 1.21485e+04 4.02200e+01 7.13857e+01 -9.12625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53047e+04 -1.52358e+04 -1.26488e+05 3.16909e+04 -9.47976e+04 Temperature Pressure (bar) Constr. rmsd 3.03139e+02 7.02118e+00 2.05338e-04 DD step 28222999 load imb.: force 18.8% Step Time Lambda 28223000 564460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98738e+03 1.21397e+04 2.79375e+01 6.16982e+01 -9.10993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44662e+04 -1.52594e+04 -1.25608e+05 3.07799e+04 -9.48284e+04 Temperature Pressure (bar) Constr. rmsd 2.94424e+02 3.49266e+01 1.87922e-04 DD step 28223499 load imb.: force 20.6% Step Time Lambda 28223500 564470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11034e+03 1.19715e+04 3.55013e+01 7.03156e+01 -9.11874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41529e+04 -1.50579e+04 -1.25211e+05 3.17383e+04 -9.34722e+04 Temperature Pressure (bar) Constr. rmsd 3.03592e+02 4.09532e+01 2.06751e-04 DD step 28223999 load imb.: force 19.2% Step Time Lambda 28224000 564480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01092e+03 1.23065e+04 1.88335e+01 6.39435e+01 -9.13690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46516e+04 -1.53877e+04 -1.26008e+05 3.12151e+04 -9.47930e+04 Temperature Pressure (bar) Constr. rmsd 2.98588e+02 4.53734e+01 1.91157e-04 DD step 28224499 load imb.: force 18.0% Step Time Lambda 28224500 564490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97290e+03 1.23805e+04 3.73439e+01 6.79311e+01 -9.07740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47032e+04 -1.53530e+04 -1.25371e+05 3.14006e+04 -9.39709e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 2.84726e+01 1.99777e-04 DD step 28224999 load imb.: force 19.4% Step Time Lambda 28225000 564500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07836e+03 1.25894e+04 3.34132e+01 6.91617e+01 -9.12620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51498e+04 -1.54861e+04 -1.26128e+05 3.13926e+04 -9.47349e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 -4.36065e+01 2.00570e-04 DD step 28225499 load imb.: force 18.4% Step Time Lambda 28225500 564510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18207e+03 1.23465e+04 2.56837e+01 6.15130e+01 -9.13979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46373e+04 -1.53743e+04 -1.25794e+05 3.16131e+04 -9.41807e+04 Temperature Pressure (bar) Constr. rmsd 3.02395e+02 9.53544e-01 2.06008e-04 DD step 28225999 load imb.: force 19.3% Step Time Lambda 28226000 564520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99845e+03 1.22824e+04 3.13618e+01 7.43763e+01 -9.10732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45582e+04 -1.52715e+04 -1.25516e+05 3.09841e+04 -9.45323e+04 Temperature Pressure (bar) Constr. rmsd 2.96378e+02 -2.32218e+01 1.91051e-04 DD step 28226499 load imb.: force 20.8% Step Time Lambda 28226500 564530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09747e+03 1.22280e+04 2.33245e+01 5.98466e+01 -9.19218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49684e+04 -1.52362e+04 -1.26718e+05 3.15823e+04 -9.51356e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 7.74157e+00 2.01402e-04 DD step 28226999 load imb.: force 19.6% Step Time Lambda 28227000 564540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13558e+03 1.21940e+04 3.49723e+01 5.97368e+01 -9.13249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53767e+04 -1.53664e+04 -1.26644e+05 3.14397e+04 -9.52041e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 -2.36968e+01 1.92881e-04 DD step 28227499 load imb.: force 20.9% Step Time Lambda 28227500 564550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20540e+03 1.23723e+04 2.45542e+01 6.79966e+01 -9.13961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46464e+04 -1.52765e+04 -1.25649e+05 3.14345e+04 -9.42142e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 -1.13736e+02 1.87183e-04 DD step 28227999 load imb.: force 19.7% Step Time Lambda 28228000 564560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05085e+03 1.22304e+04 3.54597e+01 6.51419e+01 -9.14047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45489e+04 -1.52468e+04 -1.25819e+05 3.13035e+04 -9.45151e+04 Temperature Pressure (bar) Constr. rmsd 2.99433e+02 -2.78957e+01 1.93411e-04 DD step 28228499 load imb.: force 19.7% Step Time Lambda 28228500 564570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26543e+03 1.21837e+04 1.81190e+01 5.67754e+01 -9.11673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50203e+04 -1.52444e+04 -1.25908e+05 3.12954e+04 -9.46126e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 -4.44494e+01 1.96250e-04 DD step 28228999 load imb.: force 21.0% Step Time Lambda 28229000 564580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16932e+03 1.22767e+04 1.90769e+01 4.75112e+01 -9.11195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54473e+04 -1.53215e+04 -1.26376e+05 3.19768e+04 -9.43989e+04 Temperature Pressure (bar) Constr. rmsd 3.05873e+02 1.82768e+01 2.15611e-04 DD step 28229499 load imb.: force 20.9% Step Time Lambda 28229500 564590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17924e+03 1.23812e+04 3.43700e+01 7.29969e+01 -9.10814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50870e+04 -1.53691e+04 -1.25870e+05 3.11902e+04 -9.46795e+04 Temperature Pressure (bar) Constr. rmsd 2.98350e+02 5.67624e+01 1.98000e-04 DD step 28229999 load imb.: force 18.1% Step Time Lambda 28230000 564600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27566e+03 1.22145e+04 1.86730e+01 5.88718e+01 -9.09311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51195e+04 -1.53045e+04 -1.25787e+05 3.09478e+04 -9.48397e+04 Temperature Pressure (bar) Constr. rmsd 2.96031e+02 3.58781e+00 1.87439e-04 DD step 28230499 load imb.: force 19.6% Step Time Lambda 28230500 564610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09112e+03 1.22138e+04 2.58723e+01 4.79211e+01 -9.08875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45805e+04 -1.51704e+04 -1.25260e+05 3.18851e+04 -9.33746e+04 Temperature Pressure (bar) Constr. rmsd 3.04996e+02 1.11815e+02 1.99093e-04 DD step 28230999 load imb.: force 20.0% Step Time Lambda 28231000 564620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97117e+03 1.24167e+04 2.99288e+01 4.66006e+01 -9.12699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49166e+04 -1.52054e+04 -1.25928e+05 3.17493e+04 -9.41782e+04 Temperature Pressure (bar) Constr. rmsd 3.03698e+02 -2.08754e+00 2.00419e-04 DD step 28231499 load imb.: force 22.8% Step Time Lambda 28231500 564630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95384e+03 1.23520e+04 3.34252e+01 5.62878e+01 -9.06742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57095e+04 -1.53185e+04 -1.26307e+05 3.15043e+04 -9.48022e+04 Temperature Pressure (bar) Constr. rmsd 3.01354e+02 -3.00679e+01 2.07966e-04 DD step 28231999 load imb.: force 19.1% Step Time Lambda 28232000 564640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06484e+03 1.23694e+04 3.55269e+01 3.46265e+01 -9.13797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50321e+04 -1.53712e+04 -1.26279e+05 3.12363e+04 -9.50423e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 -4.11480e+01 1.92286e-04 DD step 28232499 load imb.: force 21.2% Step Time Lambda 28232500 564650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10422e+03 1.21906e+04 2.77345e+01 7.20358e+01 -9.10737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48057e+04 -1.52173e+04 -1.25702e+05 3.11850e+04 -9.45171e+04 Temperature Pressure (bar) Constr. rmsd 2.98300e+02 5.39841e+01 1.84751e-04 DD step 28232999 load imb.: force 16.9% Step Time Lambda 28233000 564660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21510e+03 1.24254e+04 2.17824e+01 7.02945e+01 -9.10214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54069e+04 -1.53095e+04 -1.26005e+05 3.12433e+04 -9.47618e+04 Temperature Pressure (bar) Constr. rmsd 2.98857e+02 -3.15467e+01 2.00068e-04 DD step 28233499 load imb.: force 18.4% Step Time Lambda 28233500 564670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17321e+03 1.23045e+04 3.72801e+01 7.35376e+01 -9.13844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49799e+04 -1.54019e+04 -1.26178e+05 3.09476e+04 -9.52300e+04 Temperature Pressure (bar) Constr. rmsd 2.96029e+02 -9.70462e+01 2.00260e-04 DD step 28233999 load imb.: force 19.7% Step Time Lambda 28234000 564680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11569e+03 1.25278e+04 2.23696e+01 6.26901e+01 -9.14167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59460e+04 -1.54870e+04 -1.27121e+05 3.11440e+04 -9.59771e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 3.26722e+01 1.96471e-04 DD step 28234499 load imb.: force 21.2% Step Time Lambda 28234500 564690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97241e+03 1.21222e+04 3.26610e+01 5.94727e+01 -9.13612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41754e+04 -1.50449e+04 -1.25395e+05 3.13852e+04 -9.40095e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 -8.71211e+01 1.95539e-04 DD step 28234999 load imb.: force 20.1% Step Time Lambda 28235000 564700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05235e+03 1.23341e+04 4.02398e+01 6.46474e+01 -9.17628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50060e+04 -1.52731e+04 -1.26551e+05 3.15258e+04 -9.50249e+04 Temperature Pressure (bar) Constr. rmsd 3.01559e+02 6.25784e+01 1.97419e-04 DD step 28235499 load imb.: force 21.4% Step Time Lambda 28235500 564710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95923e+03 1.22783e+04 2.81804e+01 6.03692e+01 -9.09303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45313e+04 -1.51928e+04 -1.25328e+05 3.14961e+04 -9.38324e+04 Temperature Pressure (bar) Constr. rmsd 3.01275e+02 4.58363e+01 2.11037e-04 DD step 28235999 load imb.: force 18.7% Step Time Lambda 28236000 564720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01253e+03 1.22841e+04 2.49335e+01 5.71430e+01 -9.09135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47009e+04 -1.51786e+04 -1.25414e+05 3.14460e+04 -9.39683e+04 Temperature Pressure (bar) Constr. rmsd 3.00797e+02 5.92720e+01 1.87625e-04 DD step 28236499 load imb.: force 21.7% Step Time Lambda 28236500 564730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12445e+03 1.23546e+04 2.53171e+01 6.64858e+01 -9.06996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47737e+04 -1.52976e+04 -1.25200e+05 3.14840e+04 -9.37160e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 -1.13144e+01 1.96889e-04 DD step 28236999 load imb.: force 20.4% Step Time Lambda 28237000 564740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36878e+03 1.24385e+04 1.56882e+01 5.54050e+01 -9.14988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49845e+04 -1.54030e+04 -1.26008e+05 3.11623e+04 -9.48456e+04 Temperature Pressure (bar) Constr. rmsd 2.98082e+02 -3.03686e+01 1.95317e-04 DD step 28237499 load imb.: force 19.0% Step Time Lambda 28237500 564750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09235e+03 1.21928e+04 2.40055e+01 6.64370e+01 -9.06627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48168e+04 -1.52347e+04 -1.25339e+05 3.13071e+04 -9.40314e+04 Temperature Pressure (bar) Constr. rmsd 2.99467e+02 -1.24776e-01 1.91375e-04 DD step 28237999 load imb.: force 16.7% Step Time Lambda 28238000 564760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13320e+03 1.23555e+04 2.35666e+01 8.64812e+01 -9.09492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51493e+04 -1.54632e+04 -1.25963e+05 3.14043e+04 -9.45587e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 2.20762e+00 1.91961e-04 DD step 28238499 load imb.: force 19.9% Step Time Lambda 28238500 564770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06687e+03 1.23506e+04 4.58354e+01 4.86443e+01 -9.09903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50167e+04 -1.53310e+04 -1.25826e+05 3.12412e+04 -9.45849e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 -3.00480e+01 1.94347e-04 DD step 28238999 load imb.: force 21.1% Step Time Lambda 28239000 564780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24165e+03 1.24237e+04 2.38482e+01 6.61204e+01 -9.14213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52676e+04 -1.52670e+04 -1.26201e+05 3.10978e+04 -9.51028e+04 Temperature Pressure (bar) Constr. rmsd 2.97465e+02 -1.04353e+02 1.93763e-04 DD step 28239499 load imb.: force 18.0% Step Time Lambda 28239500 564790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06458e+03 1.22094e+04 3.35536e+01 9.24441e+01 -9.05790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47444e+04 -1.51871e+04 -1.25111e+05 3.13986e+04 -9.37120e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 -2.68821e+01 1.95049e-04 DD step 28239999 load imb.: force 17.3% Step Time Lambda 28240000 564800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18764e+03 1.21564e+04 1.83013e+01 6.39978e+01 -9.11074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44381e+04 -1.52574e+04 -1.25377e+05 3.14636e+04 -9.39129e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 6.10145e+00 1.94443e-04 DD step 28240499 load imb.: force 18.9% Step Time Lambda 28240500 564810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13991e+03 1.20615e+04 3.22517e+01 7.00657e+01 -9.05745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47355e+04 -1.53117e+04 -1.25318e+05 3.16748e+04 -9.36431e+04 Temperature Pressure (bar) Constr. rmsd 3.02985e+02 4.38562e+01 1.88173e-04 DD step 28240999 load imb.: force 18.1% Step Time Lambda 28241000 564820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10042e+03 1.22531e+04 3.05712e+01 4.97174e+01 -9.14775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51907e+04 -1.53884e+04 -1.26623e+05 3.13992e+04 -9.52236e+04 Temperature Pressure (bar) Constr. rmsd 3.00348e+02 -6.64291e+00 2.01675e-04 DD step 28241499 load imb.: force 21.2% Step Time Lambda 28241500 564830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08230e+03 1.24012e+04 2.23739e+01 5.70048e+01 -9.12040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50822e+04 -1.52803e+04 -1.26004e+05 3.17818e+04 -9.42218e+04 Temperature Pressure (bar) Constr. rmsd 3.04009e+02 6.59279e+01 2.05854e-04 DD step 28241999 load imb.: force 19.3% Step Time Lambda 28242000 564840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05112e+03 1.20767e+04 1.80860e+01 5.31581e+01 -9.15489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38096e+04 -1.51505e+04 -1.25310e+05 3.17370e+04 -9.35730e+04 Temperature Pressure (bar) Constr. rmsd 3.03580e+02 -6.11844e+01 1.92012e-04 DD step 28242499 load imb.: force 17.9% Step Time Lambda 28242500 564850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20715e+03 1.22338e+04 2.57534e+01 6.29106e+01 -9.12869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47569e+04 -1.53444e+04 -1.25858e+05 3.08109e+04 -9.50476e+04 Temperature Pressure (bar) Constr. rmsd 2.94721e+02 -3.27886e+01 1.90692e-04 DD step 28242999 load imb.: force 18.8% Step Time Lambda 28243000 564860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22108e+03 1.21812e+04 3.60320e+01 5.53152e+01 -9.11146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54696e+04 -1.53238e+04 -1.26414e+05 3.13155e+04 -9.50989e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 -1.28810e+01 2.00385e-04 DD step 28243499 load imb.: force 18.2% Step Time Lambda 28243500 564870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22908e+03 1.20888e+04 3.22403e+01 4.68550e+01 -9.15390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46474e+04 -1.51971e+04 -1.25987e+05 3.12680e+04 -9.47185e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 -1.03435e+02 1.95445e-04 DD step 28243999 load imb.: force 17.6% Step Time Lambda 28244000 564880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22282e+03 1.23317e+04 2.77163e+01 5.86260e+01 -9.14419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50080e+04 -1.52961e+04 -1.26105e+05 3.12832e+04 -9.48219e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 -6.45944e+00 2.05704e-04 DD step 28244499 load imb.: force 17.4% Step Time Lambda 28244500 564890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16935e+03 1.22704e+04 2.05256e+01 6.39479e+01 -9.06882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46959e+04 -1.52040e+04 -1.25064e+05 3.14462e+04 -9.36177e+04 Temperature Pressure (bar) Constr. rmsd 3.00798e+02 5.75015e+01 1.96614e-04 DD step 28244999 load imb.: force 19.4% Step Time Lambda 28245000 564900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18092e+03 1.23332e+04 3.00655e+01 4.60336e+01 -9.11168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53288e+04 -1.52805e+04 -1.26136e+05 3.13269e+04 -9.48089e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 7.18950e+01 1.94530e-04 DD step 28245499 load imb.: force 18.3% Step Time Lambda 28245500 564910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11405e+03 1.20670e+04 3.29675e+01 5.75922e+01 -9.15739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48922e+04 -1.51582e+04 -1.26353e+05 3.17267e+04 -9.46260e+04 Temperature Pressure (bar) Constr. rmsd 3.03481e+02 5.41992e+01 2.05581e-04 DD step 28245999 load imb.: force 18.3% Step Time Lambda 28246000 564920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95704e+03 1.22517e+04 2.09491e+01 4.65526e+01 -9.10462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43969e+04 -1.52569e+04 -1.25424e+05 3.13504e+04 -9.40733e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 -8.78610e+00 1.98516e-04 DD step 28246499 load imb.: force 17.8% Step Time Lambda 28246500 564930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05020e+03 1.22905e+04 1.47610e+01 5.91793e+01 -9.14233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46023e+04 -1.52633e+04 -1.25874e+05 3.10261e+04 -9.48482e+04 Temperature Pressure (bar) Constr. rmsd 2.96780e+02 -7.48947e+01 1.93646e-04 DD step 28246999 load imb.: force 20.5% Step Time Lambda 28247000 564940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88433e+03 1.21803e+04 1.74406e+01 5.60511e+01 -9.12454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55112e+04 -1.51018e+04 -1.26720e+05 3.13304e+04 -9.53900e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 1.02491e+02 1.96449e-04 DD step 28247499 load imb.: force 21.8% Step Time Lambda 28247500 564950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84986e+03 1.24931e+04 3.89705e+01 9.96629e+01 -9.16329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54899e+04 -1.53666e+04 -1.27008e+05 3.13663e+04 -9.56415e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 9.81050e+01 1.96360e-04 DD step 28247999 load imb.: force 20.3% Step Time Lambda 28248000 564960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90562e+03 1.22996e+04 2.37641e+01 7.84349e+01 -9.08416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51133e+04 -1.52941e+04 -1.25942e+05 3.18775e+04 -9.40642e+04 Temperature Pressure (bar) Constr. rmsd 3.04924e+02 -1.47521e+01 1.99564e-04 DD step 28248499 load imb.: force 18.5% Step Time Lambda 28248500 564970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76789e+03 1.24156e+04 1.37600e+01 7.53906e+01 -9.06921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48520e+04 -1.52061e+04 -1.25478e+05 3.14981e+04 -9.39795e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 1.42200e+01 1.93476e-04 DD step 28248999 load imb.: force 19.7% Step Time Lambda 28249000 564980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07029e+03 1.19786e+04 3.49657e+01 6.66543e+01 -9.09568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40452e+04 -1.50621e+04 -1.24914e+05 3.09972e+04 -9.39163e+04 Temperature Pressure (bar) Constr. rmsd 2.96504e+02 7.26777e+01 1.93548e-04 DD step 28249499 load imb.: force 20.8% Step Time Lambda 28249500 564990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99271e+03 1.20571e+04 2.49471e+01 5.56032e+01 -9.08789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47890e+04 -1.51539e+04 -1.25691e+05 3.16357e+04 -9.40556e+04 Temperature Pressure (bar) Constr. rmsd 3.02611e+02 -1.04556e+01 2.02442e-04 DD step 28249999 load imb.: force 16.9% Step Time Lambda 28250000 565000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06962e+03 1.22461e+04 1.66966e+01 5.87419e+01 -9.15075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43313e+04 -1.52473e+04 -1.25695e+05 3.11336e+04 -9.45613e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 -5.60719e+01 1.96042e-04 DD step 28250499 load imb.: force 21.1% Step Time Lambda 28250500 565010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12734e+03 1.22122e+04 5.56345e+01 6.52129e+01 -9.14499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49034e+04 -1.53176e+04 -1.26210e+05 3.15543e+04 -9.46561e+04 Temperature Pressure (bar) Constr. rmsd 3.01832e+02 -1.06531e+02 1.91185e-04 DD step 28250999 load imb.: force 18.1% Step Time Lambda 28251000 565020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08972e+03 1.22836e+04 3.05986e+01 4.83511e+01 -9.10807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43660e+04 -1.52300e+04 -1.25224e+05 3.14477e+04 -9.37768e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 -2.75192e+01 1.95254e-04 DD step 28251499 load imb.: force 16.8% Step Time Lambda 28251500 565030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05858e+03 1.22552e+04 2.98647e+01 5.63806e+01 -9.08804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50607e+04 -1.54166e+04 -1.25958e+05 3.11838e+04 -9.47739e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 6.80717e+01 2.02424e-04 DD step 28251999 load imb.: force 17.4% Step Time Lambda 28252000 565040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17336e+03 1.22880e+04 2.54960e+01 6.66552e+01 -9.08104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47338e+04 -1.53001e+04 -1.25291e+05 3.15634e+04 -9.37272e+04 Temperature Pressure (bar) Constr. rmsd 3.01920e+02 1.01098e+02 2.00004e-04 DD step 28252499 load imb.: force 19.5% Step Time Lambda 28252500 565050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14566e+03 1.21788e+04 2.65803e+01 4.70058e+01 -9.12507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52415e+04 -1.52806e+04 -1.26375e+05 3.17919e+04 -9.45829e+04 Temperature Pressure (bar) Constr. rmsd 3.04105e+02 1.02871e+02 1.93846e-04 DD step 28252999 load imb.: force 19.5% Step Time Lambda 28253000 565060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02318e+03 1.21682e+04 1.88105e+01 7.41833e+01 -9.09640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49053e+04 -1.52989e+04 -1.25884e+05 3.14875e+04 -9.43963e+04 Temperature Pressure (bar) Constr. rmsd 3.01193e+02 -1.28629e+01 1.99455e-04 DD step 28253499 load imb.: force 17.4% Step Time Lambda 28253500 565070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13041e+03 1.21834e+04 1.30754e+01 5.61161e+01 -9.15593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46562e+04 -1.51631e+04 -1.25996e+05 3.14731e+04 -9.45225e+04 Temperature Pressure (bar) Constr. rmsd 3.01056e+02 -6.87649e+01 1.98913e-04 DD step 28253999 load imb.: force 19.7% Step Time Lambda 28254000 565080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10814e+03 1.20666e+04 1.38566e+01 6.06813e+01 -9.10314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44271e+04 -1.51532e+04 -1.25362e+05 3.13296e+04 -9.40328e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 2.47315e+01 2.10327e-04 DD step 28254499 load imb.: force 20.8% Step Time Lambda 28254500 565090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97727e+03 1.22298e+04 2.63216e+01 4.93716e+01 -9.10658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48999e+04 -1.52276e+04 -1.25911e+05 3.12850e+04 -9.46256e+04 Temperature Pressure (bar) Constr. rmsd 2.99256e+02 3.59967e+01 1.98238e-04 DD step 28254999 load imb.: force 20.2% Step Time Lambda 28255000 565100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02041e+03 1.23860e+04 2.39515e+01 4.93165e+01 -9.10932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48308e+04 -1.54000e+04 -1.25844e+05 3.15787e+04 -9.42656e+04 Temperature Pressure (bar) Constr. rmsd 3.02065e+02 -2.38537e+01 2.00933e-04 DD step 28255499 load imb.: force 20.8% Step Time Lambda 28255500 565110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08441e+03 1.23699e+04 2.97560e+01 7.11619e+01 -9.11668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45881e+04 -1.52859e+04 -1.25486e+05 3.14717e+04 -9.40139e+04 Temperature Pressure (bar) Constr. rmsd 3.01042e+02 -7.42731e+01 1.89035e-04 DD step 28255999 load imb.: force 17.1% Step Time Lambda 28256000 565120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00744e+03 1.23123e+04 1.74057e+01 4.82750e+01 -9.13528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49466e+04 -1.52720e+04 -1.26186e+05 3.15747e+04 -9.46114e+04 Temperature Pressure (bar) Constr. rmsd 3.02028e+02 -3.19393e+00 1.94203e-04 DD step 28256499 load imb.: force 20.6% Step Time Lambda 28256500 565130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00043e+03 1.22074e+04 2.65734e+01 8.02386e+01 -9.13068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48853e+04 -1.52518e+04 -1.26129e+05 3.14511e+04 -9.46781e+04 Temperature Pressure (bar) Constr. rmsd 3.00845e+02 9.52251e+01 1.87860e-04 DD step 28256999 load imb.: force 19.2% Step Time Lambda 28257000 565140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15069e+03 1.22753e+04 2.48944e+01 7.42563e+01 -9.19787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41508e+04 -1.52795e+04 -1.25884e+05 3.16777e+04 -9.42061e+04 Temperature Pressure (bar) Constr. rmsd 3.03013e+02 -9.31476e+01 2.01880e-04 DD step 28257499 load imb.: force 17.2% Step Time Lambda 28257500 565150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14207e+03 1.19489e+04 2.28975e+01 6.91067e+01 -9.12516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37013e+04 -1.50668e+04 -1.24837e+05 3.11213e+04 -9.37155e+04 Temperature Pressure (bar) Constr. rmsd 2.97691e+02 -1.36243e+01 1.88011e-04 DD step 28257999 load imb.: force 17.4% Step Time Lambda 28258000 565160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98967e+03 1.22536e+04 4.51231e+01 6.34445e+01 -9.09365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49975e+04 -1.52105e+04 -1.25793e+05 3.15846e+04 -9.42080e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 1.90665e+01 1.94894e-04 DD step 28258499 load imb.: force 22.3% Step Time Lambda 28258500 565170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91974e+03 1.21089e+04 1.43799e+01 6.58618e+01 -9.05717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43999e+04 -1.51305e+04 -1.24993e+05 3.16375e+04 -9.33558e+04 Temperature Pressure (bar) Constr. rmsd 3.02628e+02 9.06785e+00 1.97264e-04 DD step 28258999 load imb.: force 22.0% Step Time Lambda 28259000 565180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97829e+03 1.22653e+04 2.24913e+01 4.14492e+01 -9.11843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43222e+04 -1.51597e+04 -1.25359e+05 3.15480e+04 -9.38107e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 9.12932e+01 2.04635e-04 DD step 28259499 load imb.: force 18.4% Step Time Lambda 28259500 565190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12452e+03 1.21494e+04 4.66014e+01 7.46817e+01 -9.14341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49383e+04 -1.52748e+04 -1.26252e+05 3.09113e+04 -9.53408e+04 Temperature Pressure (bar) Constr. rmsd 2.95681e+02 3.36470e+01 1.86667e-04 DD step 28259999 load imb.: force 19.6% Step Time Lambda 28260000 565200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08588e+03 1.21932e+04 2.05137e+01 4.79416e+01 -9.07962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49953e+04 -1.53792e+04 -1.25823e+05 3.11595e+04 -9.46636e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 -1.15214e+00 1.87813e-04 DD step 28260499 load imb.: force 19.2% Step Time Lambda 28260500 565210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96868e+03 1.23372e+04 2.34605e+01 4.74234e+01 -9.08482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44378e+04 -1.51832e+04 -1.25092e+05 3.15693e+04 -9.35232e+04 Temperature Pressure (bar) Constr. rmsd 3.01975e+02 -7.01678e+01 2.01334e-04 DD step 28260999 load imb.: force 17.4% Step Time Lambda 28261000 565220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04614e+03 1.24855e+04 3.88647e+01 4.92137e+01 -9.06664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54192e+04 -1.54480e+04 -1.25914e+05 3.12545e+04 -9.46593e+04 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 -3.06119e+01 2.03298e-04 DD step 28261499 load imb.: force 22.6% Step Time Lambda 28261500 565230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09013e+03 1.22860e+04 3.43888e+01 5.94310e+01 -9.05078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52884e+04 -1.53158e+04 -1.25642e+05 3.13336e+04 -9.43085e+04 Temperature Pressure (bar) Constr. rmsd 2.99721e+02 -1.51683e+01 2.01546e-04 DD step 28261999 load imb.: force 20.8% Step Time Lambda 28262000 565240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13511e+03 1.23564e+04 2.33896e+01 5.39900e+01 -9.09849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50358e+04 -1.52935e+04 -1.25745e+05 3.13313e+04 -9.44140e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 5.37211e+00 1.91837e-04 DD step 28262499 load imb.: force 19.5% Step Time Lambda 28262500 565250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23385e+03 1.23237e+04 2.65841e+01 4.98287e+01 -9.11765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45290e+04 -1.53798e+04 -1.25451e+05 3.13086e+04 -9.41428e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 -6.84810e+01 1.88519e-04 DD step 28262999 load imb.: force 20.9% Step Time Lambda 28263000 565260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33565e+03 1.20036e+04 2.68638e+01 5.52323e+01 -9.10865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47314e+04 -1.52699e+04 -1.25667e+05 3.12971e+04 -9.43694e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 9.29307e+01 1.99850e-04 DD step 28263499 load imb.: force 19.6% Step Time Lambda 28263500 565270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93161e+03 1.23978e+04 3.00039e+01 5.81499e+01 -9.08653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56002e+04 -1.52780e+04 -1.26326e+05 3.12106e+04 -9.51152e+04 Temperature Pressure (bar) Constr. rmsd 2.98544e+02 -5.87391e+01 1.82794e-04 DD step 28263999 load imb.: force 18.3% Step Time Lambda 28264000 565280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00035e+03 1.21733e+04 2.59373e+01 7.26311e+01 -9.13428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46909e+04 -1.52026e+04 -1.25964e+05 3.15220e+04 -9.44421e+04 Temperature Pressure (bar) Constr. rmsd 3.01523e+02 -5.90636e+01 2.08001e-04 DD step 28264499 load imb.: force 18.0% Step Time Lambda 28264500 565290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10529e+03 1.23797e+04 3.09201e+01 7.28498e+01 -9.10644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42428e+04 -1.52591e+04 -1.24978e+05 3.14005e+04 -9.35771e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 1.01109e+01 1.88564e-04 DD step 28264999 load imb.: force 18.0% Step Time Lambda 28265000 565300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17716e+03 1.20469e+04 2.89741e+01 4.36101e+01 -9.08283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40759e+04 -1.51960e+04 -1.24804e+05 3.16008e+04 -9.32028e+04 Temperature Pressure (bar) Constr. rmsd 3.02277e+02 -9.05906e+01 1.92258e-04 DD step 28265499 load imb.: force 18.5% Step Time Lambda 28265500 565310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97358e+03 1.22961e+04 2.87704e+01 5.32510e+01 -9.09075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46500e+04 -1.52535e+04 -1.25459e+05 3.15236e+04 -9.39357e+04 Temperature Pressure (bar) Constr. rmsd 3.01539e+02 2.62724e+01 2.01055e-04 DD step 28265999 load imb.: force 18.2% Step Time Lambda 28266000 565320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11485e+03 1.22138e+04 4.64218e+01 6.37318e+01 -9.08801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45607e+04 -1.51088e+04 -1.25111e+05 3.12600e+04 -9.38508e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 1.50027e+01 1.83200e-04 DD step 28266499 load imb.: force 20.2% Step Time Lambda 28266500 565330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05427e+03 1.23506e+04 2.96507e+01 7.96917e+01 -9.07661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49621e+04 -1.52332e+04 -1.25447e+05 3.11756e+04 -9.42716e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 -1.78490e-02 1.83853e-04 DD step 28266999 load imb.: force 20.6% Step Time Lambda 28267000 565340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94976e+03 1.21607e+04 3.23785e+01 6.21619e+01 -9.10147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42769e+04 -1.51470e+04 -1.25234e+05 3.14128e+04 -9.38209e+04 Temperature Pressure (bar) Constr. rmsd 3.00478e+02 1.46201e+01 2.02183e-04 DD step 28267499 load imb.: force 22.2% Step Time Lambda 28267500 565350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12555e+03 1.22445e+04 2.37469e+01 5.55045e+01 -9.10629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48154e+04 -1.53114e+04 -1.25740e+05 3.15525e+04 -9.41879e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 8.84167e+01 1.94978e-04 DD step 28267999 load imb.: force 17.8% Step Time Lambda 28268000 565360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11204e+03 1.22662e+04 3.27170e+01 8.17700e+01 -9.11331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40741e+04 -1.52213e+04 -1.24936e+05 3.14953e+04 -9.34405e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 -2.76489e+01 1.96793e-04 DD step 28268499 load imb.: force 20.5% Step Time Lambda 28268500 565370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13984e+03 1.20322e+04 2.18846e+01 6.32972e+01 -9.07880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40772e+04 -1.51722e+04 -1.24780e+05 3.15667e+04 -9.32135e+04 Temperature Pressure (bar) Constr. rmsd 3.01950e+02 1.02594e+01 2.02585e-04 DD step 28268999 load imb.: force 19.4% Step Time Lambda 28269000 565380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84297e+03 1.22927e+04 3.10447e+01 6.57225e+01 -9.10985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48277e+04 -1.52300e+04 -1.25924e+05 3.15424e+04 -9.43814e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 1.84273e+00 2.09486e-04 DD step 28269499 load imb.: force 21.4% Step Time Lambda 28269500 565390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00806e+03 1.22552e+04 1.91066e+01 7.88076e+01 -9.14106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47483e+04 -1.51466e+04 -1.25944e+05 3.18805e+04 -9.40638e+04 Temperature Pressure (bar) Constr. rmsd 3.04953e+02 -1.27645e+01 1.97972e-04 DD step 28269999 load imb.: force 17.6% Step Time Lambda 28270000 565400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24362e+03 1.23113e+04 3.22244e+01 9.15882e+01 -9.11441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46025e+04 -1.53318e+04 -1.25400e+05 3.15098e+04 -9.38900e+04 Temperature Pressure (bar) Constr. rmsd 3.01406e+02 4.65460e+01 1.93408e-04 DD step 28270499 load imb.: force 20.6% Step Time Lambda 28270500 565410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01372e+03 1.24138e+04 3.05048e+01 6.14784e+01 -9.10570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49123e+04 -1.54069e+04 -1.25857e+05 3.15089e+04 -9.43478e+04 Temperature Pressure (bar) Constr. rmsd 3.01398e+02 2.87603e+01 1.88666e-04 DD step 28270999 load imb.: force 22.2% Step Time Lambda 28271000 565420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12963e+03 1.20391e+04 3.39080e+01 5.16793e+01 -9.12128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44943e+04 -1.52363e+04 -1.25689e+05 3.13617e+04 -9.43273e+04 Temperature Pressure (bar) Constr. rmsd 2.99990e+02 -2.66735e+01 1.99637e-04 DD step 28271499 load imb.: force 17.2% Step Time Lambda 28271500 565430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14600e+03 1.22689e+04 4.48475e+01 6.14505e+01 -9.14462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44033e+04 -1.51813e+04 -1.25510e+05 3.16924e+04 -9.38172e+04 Temperature Pressure (bar) Constr. rmsd 3.03154e+02 6.24797e-01 1.95331e-04 DD step 28271999 load imb.: force 22.5% Step Time Lambda 28272000 565440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23049e+03 1.22391e+04 3.50298e+01 6.03249e+01 -9.14434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49835e+04 -1.52690e+04 -1.26131e+05 3.17326e+04 -9.43984e+04 Temperature Pressure (bar) Constr. rmsd 3.03538e+02 6.00708e+01 2.03831e-04 DD step 28272499 load imb.: force 20.3% Step Time Lambda 28272500 565450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05628e+03 1.23201e+04 4.14954e+01 4.93241e+01 -9.02091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55175e+04 -1.53377e+04 -1.25597e+05 3.16908e+04 -9.39062e+04 Temperature Pressure (bar) Constr. rmsd 3.03138e+02 4.93086e+01 1.98928e-04 DD step 28272999 load imb.: force 18.4% Step Time Lambda 28273000 565460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21983e+03 1.21857e+04 3.34117e+01 5.48512e+01 -9.05392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47061e+04 -1.52099e+04 -1.24961e+05 3.13338e+04 -9.36276e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 5.34667e+01 2.04330e-04 DD step 28273499 load imb.: force 19.4% Step Time Lambda 28273500 565470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15105e+03 1.23280e+04 3.94517e+01 5.11985e+01 -9.07195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45879e+04 -1.52723e+04 -1.25010e+05 3.14113e+04 -9.35988e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 1.53877e+01 1.84920e-04 DD step 28273999 load imb.: force 19.0% Step Time Lambda 28274000 565480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07627e+03 1.21700e+04 3.02069e+01 6.60035e+01 -9.02135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47184e+04 -1.52654e+04 -1.24855e+05 3.13772e+04 -9.34776e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 -1.52232e+01 1.96821e-04 DD step 28274499 load imb.: force 17.3% Step Time Lambda 28274500 565490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12031e+03 1.25206e+04 3.27817e+01 7.48623e+01 -9.11097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54640e+04 -1.53243e+04 -1.26149e+05 3.12113e+04 -9.49381e+04 Temperature Pressure (bar) Constr. rmsd 2.98551e+02 -6.45432e+01 1.93049e-04 DD step 28274999 load imb.: force 19.3% Step Time Lambda 28275000 565500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29710e+03 1.24521e+04 2.79107e+01 5.57415e+01 -9.10481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52013e+04 -1.53720e+04 -1.25788e+05 3.14319e+04 -9.43566e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 -4.33293e+01 1.96905e-04 DD step 28275499 load imb.: force 19.7% Step Time Lambda 28275500 565510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06924e+03 1.21289e+04 2.39999e+01 4.95774e+01 -9.14361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42669e+04 -1.51310e+04 -1.25562e+05 3.12845e+04 -9.42778e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 1.71300e+01 1.99117e-04 DD step 28275999 load imb.: force 17.6% Step Time Lambda 28276000 565520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02422e+03 1.24459e+04 3.72694e+01 5.21743e+01 -9.07235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48489e+04 -1.54298e+04 -1.25443e+05 3.11856e+04 -9.42570e+04 Temperature Pressure (bar) Constr. rmsd 2.98306e+02 4.86084e+01 1.97471e-04 DD step 28276499 load imb.: force 22.1% Step Time Lambda 28276500 565530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26392e+03 1.22449e+04 1.58606e+01 4.20529e+01 -9.11521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54580e+04 -1.52991e+04 -1.26343e+05 3.13591e+04 -9.49834e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 9.34238e+01 1.91159e-04 DD step 28276999 load imb.: force 21.9% Step Time Lambda 28277000 565540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12627e+03 1.23678e+04 4.00883e+01 6.02342e+01 -9.15915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51541e+04 -1.53174e+04 -1.26469e+05 3.13733e+04 -9.50954e+04 Temperature Pressure (bar) Constr. rmsd 3.00100e+02 5.26400e+01 1.92824e-04 DD step 28277499 load imb.: force 18.4% Step Time Lambda 28277500 565550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07113e+03 1.23102e+04 2.60243e+01 5.16913e+01 -9.09411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48458e+04 -1.52016e+04 -1.25529e+05 3.18534e+04 -9.36760e+04 Temperature Pressure (bar) Constr. rmsd 3.04693e+02 -3.10980e+01 2.16911e-04 DD step 28277999 load imb.: force 22.3% Step Time Lambda 28278000 565560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02113e+03 1.21613e+04 1.81296e+01 6.72012e+01 -9.10076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48216e+04 -1.52499e+04 -1.25811e+05 3.13047e+04 -9.45067e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 5.10175e+01 1.96684e-04 DD step 28278499 load imb.: force 20.5% Step Time Lambda 28278500 565570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10767e+03 1.23196e+04 2.95091e+01 5.58119e+01 -9.07632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54107e+04 -1.52365e+04 -1.25898e+05 3.19366e+04 -9.39612e+04 Temperature Pressure (bar) Constr. rmsd 3.05490e+02 1.51943e+01 2.00096e-04 DD step 28278999 load imb.: force 17.3% Step Time Lambda 28279000 565580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13753e+03 1.24890e+04 1.48601e+01 7.29178e+01 -9.13549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53699e+04 -1.54058e+04 -1.26416e+05 3.13982e+04 -9.50180e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 4.49027e+01 1.93606e-04 DD step 28279499 load imb.: force 18.9% Step Time Lambda 28279500 565590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20423e+03 1.22478e+04 1.71219e+01 6.16530e+01 -9.08569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51918e+04 -1.53526e+04 -1.25870e+05 3.13975e+04 -9.44730e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 1.09017e+02 2.07028e-04 DD step 28279999 load imb.: force 15.4% Step Time Lambda 28280000 565600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12304e+03 1.23588e+04 2.96229e+01 4.67332e+01 -9.11543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47646e+04 -1.52211e+04 -1.25582e+05 3.12039e+04 -9.43778e+04 Temperature Pressure (bar) Constr. rmsd 2.98481e+02 9.36139e+01 1.91966e-04 DD step 28280499 load imb.: force 22.3% Step Time Lambda 28280500 565610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79063e+03 1.21727e+04 4.02809e+01 7.32461e+01 -9.13525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48501e+04 -1.50742e+04 -1.26200e+05 3.15762e+04 -9.46238e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 -1.50751e+01 1.96600e-04 DD step 28280999 load imb.: force 21.5% Step Time Lambda 28281000 565620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10753e+03 1.23205e+04 2.51265e+01 4.39365e+01 -9.14555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43575e+04 -1.52621e+04 -1.25578e+05 3.10325e+04 -9.45455e+04 Temperature Pressure (bar) Constr. rmsd 2.96841e+02 4.53231e+00 1.91797e-04 DD step 28281499 load imb.: force 17.2% Step Time Lambda 28281500 565630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99968e+03 1.23675e+04 2.53846e+01 5.00631e+01 -9.14194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52384e+04 -1.53083e+04 -1.26523e+05 3.14818e+04 -9.50417e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 -5.90668e+01 1.91136e-04 DD step 28281999 load imb.: force 19.0% Step Time Lambda 28282000 565640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17247e+03 1.23123e+04 1.46376e+01 4.66233e+01 -9.12021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44573e+04 -1.53821e+04 -1.25496e+05 3.12189e+04 -9.42767e+04 Temperature Pressure (bar) Constr. rmsd 2.98624e+02 -2.49385e+00 2.08403e-04 DD step 28282499 load imb.: force 17.5% Step Time Lambda 28282500 565650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18806e+03 1.22466e+04 3.91291e+01 5.21586e+01 -9.09436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46413e+04 -1.52782e+04 -1.25337e+05 3.13553e+04 -9.39818e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 6.49927e+01 1.93860e-04 DD step 28282999 load imb.: force 18.2% Step Time Lambda 28283000 565660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20221e+03 1.22889e+04 3.48295e+01 5.21339e+01 -9.11021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46950e+04 -1.54017e+04 -1.25621e+05 3.14681e+04 -9.41526e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 -4.08317e+01 1.95229e-04 DD step 28283499 load imb.: force 23.6% Step Time Lambda 28283500 565670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34919e+03 1.21464e+04 2.29553e+01 6.26695e+01 -9.15341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50536e+04 -1.54630e+04 -1.26469e+05 3.15616e+04 -9.49078e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 -1.71611e+00 1.94619e-04 DD step 28283999 load imb.: force 19.7% Step Time Lambda 28284000 565680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26051e+03 1.22363e+04 3.35116e+01 6.30208e+01 -9.11296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51562e+04 -1.53571e+04 -1.26050e+05 3.15137e+04 -9.45358e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 -3.92948e+00 2.00409e-04 DD step 28284499 load imb.: force 16.3% Step Time Lambda 28284500 565690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05810e+03 1.20561e+04 1.89711e+01 5.48281e+01 -9.13303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42960e+04 -1.52566e+04 -1.25695e+05 3.20846e+04 -9.36102e+04 Temperature Pressure (bar) Constr. rmsd 3.06905e+02 3.39644e+01 1.99192e-04 DD step 28284999 load imb.: force 17.5% Step Time Lambda 28285000 565700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18900e+03 1.23129e+04 1.86604e+01 9.22624e+01 -9.10281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52088e+04 -1.53839e+04 -1.26008e+05 3.15110e+04 -9.44970e+04 Temperature Pressure (bar) Constr. rmsd 3.01418e+02 1.75324e+01 1.98826e-04 DD step 28285499 load imb.: force 18.0% Step Time Lambda 28285500 565710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09725e+03 1.24362e+04 2.08869e+01 4.41562e+01 -9.10637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52921e+04 -1.53216e+04 -1.26079e+05 3.15648e+04 -9.45140e+04 Temperature Pressure (bar) Constr. rmsd 3.01933e+02 1.76915e+00 1.92328e-04 DD step 28285999 load imb.: force 18.0% Step Time Lambda 28286000 565720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96204e+03 1.26696e+04 1.96718e+01 5.38203e+01 -9.05402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53226e+04 -1.52796e+04 -1.25437e+05 3.13893e+04 -9.40479e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 4.33021e+01 2.04980e-04 DD step 28286499 load imb.: force 20.7% Step Time Lambda 28286500 565730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93997e+03 1.22487e+04 2.50441e+01 7.77596e+01 -9.10824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47309e+04 -1.52550e+04 -1.25777e+05 3.14997e+04 -9.42771e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 2.50738e+01 2.01038e-04 DD step 28286999 load imb.: force 19.6% Step Time Lambda 28287000 565740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16366e+03 1.23620e+04 4.72132e+01 6.20841e+01 -9.11121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50942e+04 -1.53205e+04 -1.25892e+05 3.16442e+04 -9.42478e+04 Temperature Pressure (bar) Constr. rmsd 3.02692e+02 4.62550e+01 1.94178e-04 DD step 28287499 load imb.: force 20.4% Step Time Lambda 28287500 565750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98916e+03 1.22896e+04 2.88947e+01 6.67303e+01 -9.15454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45505e+04 -1.51222e+04 -1.25844e+05 3.08595e+04 -9.49843e+04 Temperature Pressure (bar) Constr. rmsd 2.95186e+02 -1.24674e+02 1.92943e-04 DD step 28287999 load imb.: force 17.9% Step Time Lambda 28288000 565760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03928e+03 1.21140e+04 3.12074e+01 5.32835e+01 -9.13556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41815e+04 -1.51879e+04 -1.25487e+05 3.16969e+04 -9.37904e+04 Temperature Pressure (bar) Constr. rmsd 3.03197e+02 3.76270e+01 1.91324e-04 DD step 28288499 load imb.: force 21.4% Step Time Lambda 28288500 565770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22392e+03 1.25353e+04 2.90656e+01 7.80541e+01 -9.11780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58121e+04 -1.56141e+04 -1.26738e+05 3.15005e+04 -9.52374e+04 Temperature Pressure (bar) Constr. rmsd 3.01318e+02 -5.14897e+01 2.00730e-04 DD step 28288999 load imb.: force 17.2% Step Time Lambda 28289000 565780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21008e+03 1.22116e+04 2.02966e+01 5.10465e+01 -9.09352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51656e+04 -1.52622e+04 -1.25870e+05 3.17580e+04 -9.41120e+04 Temperature Pressure (bar) Constr. rmsd 3.03781e+02 4.63010e+01 2.00150e-04 DD step 28289499 load imb.: force 20.8% Step Time Lambda 28289500 565790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94819e+03 1.22806e+04 1.96238e+01 5.28942e+01 -9.10378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45431e+04 -1.52205e+04 -1.25500e+05 3.16332e+04 -9.38668e+04 Temperature Pressure (bar) Constr. rmsd 3.02587e+02 1.76372e+01 1.96973e-04 DD step 28289999 load imb.: force 20.4% Step Time Lambda 28290000 565800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15183e+03 1.21378e+04 1.96530e+01 1.00044e+02 -9.14560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51304e+04 -1.52717e+04 -1.26449e+05 3.16277e+04 -9.48210e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 -1.26040e+01 1.91511e-04 DD step 28290499 load imb.: force 20.2% Step Time Lambda 28290500 565810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99529e+03 1.24275e+04 3.29760e+01 5.58072e+01 -9.06050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46305e+04 -1.52013e+04 -1.24925e+05 3.15003e+04 -9.34248e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 1.01160e+01 2.04962e-04 DD step 28290999 load imb.: force 19.5% Step Time Lambda 28291000 565820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92190e+03 1.26172e+04 1.74578e+01 5.83575e+01 -9.11702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48848e+04 -1.52631e+04 -1.25703e+05 3.11416e+04 -9.45616e+04 Temperature Pressure (bar) Constr. rmsd 2.97884e+02 -6.34716e+00 2.06085e-04 DD step 28291499 load imb.: force 17.6% Step Time Lambda 28291500 565830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11728e+03 1.23760e+04 1.95629e+01 6.90055e+01 -9.12309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48443e+04 -1.53917e+04 -1.25885e+05 3.12556e+04 -9.46295e+04 Temperature Pressure (bar) Constr. rmsd 2.98975e+02 1.25754e+01 1.99880e-04 DD step 28291999 load imb.: force 16.4% Step Time Lambda 28292000 565840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10320e+03 1.21106e+04 2.97643e+01 6.40139e+01 -9.12674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41419e+04 -1.52252e+04 -1.25327e+05 3.13586e+04 -9.39684e+04 Temperature Pressure (bar) Constr. rmsd 2.99961e+02 3.75376e+01 1.98762e-04 DD step 28292499 load imb.: force 18.5% Step Time Lambda 28292500 565850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97701e+03 1.22809e+04 3.64493e+01 7.49887e+01 -9.15189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46683e+04 -1.53008e+04 -1.26119e+05 3.10558e+04 -9.50628e+04 Temperature Pressure (bar) Constr. rmsd 2.97064e+02 1.88302e+01 1.99425e-04 DD step 28292999 load imb.: force 20.2% Step Time Lambda 28293000 565860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04368e+03 1.21163e+04 2.34199e+01 7.71449e+01 -9.11281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43893e+04 -1.51528e+04 -1.25410e+05 3.13290e+04 -9.40807e+04 Temperature Pressure (bar) Constr. rmsd 2.99677e+02 1.76562e+01 1.87240e-04 DD step 28293499 load imb.: force 17.4% Step Time Lambda 28293500 565870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00790e+03 1.22852e+04 5.11336e+01 4.07966e+01 -9.14145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51348e+04 -1.53092e+04 -1.26473e+05 3.11333e+04 -9.53401e+04 Temperature Pressure (bar) Constr. rmsd 2.97805e+02 2.98287e+01 2.04885e-04 DD step 28293999 load imb.: force 23.4% Step Time Lambda 28294000 565880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27135e+03 1.23282e+04 3.54708e+01 4.91473e+01 -9.07834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51926e+04 -1.53928e+04 -1.25685e+05 3.19015e+04 -9.37831e+04 Temperature Pressure (bar) Constr. rmsd 3.05153e+02 8.55099e+01 2.11245e-04 DD step 28294499 load imb.: force 20.7% Step Time Lambda 28294500 565890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92611e+03 1.24476e+04 2.34579e+01 5.57545e+01 -9.14659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47578e+04 -1.52760e+04 -1.26047e+05 3.11337e+04 -9.49129e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 -5.57086e+01 1.96154e-04 DD step 28294999 load imb.: force 20.3% Step Time Lambda 28295000 565900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91114e+03 1.22236e+04 3.62989e+01 5.29472e+01 -9.08405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43991e+04 -1.52035e+04 -1.25219e+05 3.16116e+04 -9.36075e+04 Temperature Pressure (bar) Constr. rmsd 3.02380e+02 -3.26358e+00 2.09993e-04 DD step 28295499 load imb.: force 20.2% Step Time Lambda 28295500 565910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07145e+03 1.21466e+04 3.95545e+01 5.03253e+01 -9.11096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49733e+04 -1.52041e+04 -1.25979e+05 3.14280e+04 -9.45510e+04 Temperature Pressure (bar) Constr. rmsd 3.00624e+02 2.49057e+01 1.81774e-04 DD step 28295999 load imb.: force 20.6% Step Time Lambda 28296000 565920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91373e+03 1.23770e+04 3.69914e+01 5.69612e+01 -9.12501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50841e+04 -1.51653e+04 -1.26115e+05 3.11550e+04 -9.49598e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 -7.98011e+01 1.94237e-04 DD step 28296499 load imb.: force 18.5% Step Time Lambda 28296500 565930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23764e+03 1.22139e+04 2.07880e+01 6.77469e+01 -9.11675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52571e+04 -1.52830e+04 -1.26168e+05 3.14747e+04 -9.46928e+04 Temperature Pressure (bar) Constr. rmsd 3.01071e+02 -9.00289e+00 1.90724e-04 DD step 28296999 load imb.: force 21.9% Step Time Lambda 28297000 565940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11214e+03 1.24843e+04 4.45444e+01 6.17705e+01 -9.11274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52468e+04 -1.54082e+04 -1.26080e+05 3.11425e+04 -9.49371e+04 Temperature Pressure (bar) Constr. rmsd 2.97893e+02 5.70293e+01 1.91506e-04 DD step 28297499 load imb.: force 18.7% Step Time Lambda 28297500 565950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20327e+03 1.23279e+04 2.89450e+01 6.19167e+01 -9.07500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49894e+04 -1.52429e+04 -1.25360e+05 3.14342e+04 -9.39260e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 2.41012e+01 1.94410e-04 DD step 28297999 load imb.: force 18.7% Step Time Lambda 28298000 565960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15204e+03 1.22628e+04 2.11992e+01 6.45901e+01 -9.12621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50912e+04 -1.54365e+04 -1.26289e+05 3.11513e+04 -9.51379e+04 Temperature Pressure (bar) Constr. rmsd 2.97977e+02 3.14371e+01 1.93541e-04 DD step 28298499 load imb.: force 19.0% Step Time Lambda 28298500 565970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01628e+03 1.21558e+04 2.15234e+01 6.32307e+01 -9.05440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49095e+04 -1.51649e+04 -1.25362e+05 3.15420e+04 -9.38196e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 1.81205e+01 2.00450e-04 DD step 28298999 load imb.: force 22.1% Step Time Lambda 28299000 565980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16637e+03 1.22583e+04 3.42865e+01 5.78987e+01 -9.10258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46926e+04 -1.51992e+04 -1.25401e+05 3.16445e+04 -9.37562e+04 Temperature Pressure (bar) Constr. rmsd 3.02695e+02 -9.80253e+01 2.02147e-04 DD step 28299499 load imb.: force 19.3% Step Time Lambda 28299500 565990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17963e+03 1.21877e+04 2.91460e+01 6.69969e+01 -9.14633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46612e+04 -1.52614e+04 -1.25922e+05 3.06381e+04 -9.52844e+04 Temperature Pressure (bar) Constr. rmsd 2.93068e+02 -3.21950e+01 1.92635e-04 DD step 28299999 load imb.: force 20.1% Step Time Lambda 28300000 566000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21988e+03 1.22163e+04 1.77351e+01 7.57049e+01 -9.17101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43723e+04 -1.51098e+04 -1.25663e+05 3.15531e+04 -9.41094e+04 Temperature Pressure (bar) Constr. rmsd 3.01821e+02 -8.30198e+01 1.91097e-04 DD step 28300499 load imb.: force 20.5% Step Time Lambda 28300500 566010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07540e+03 1.21793e+04 2.59738e+01 4.24870e+01 -9.12148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47120e+04 -1.50941e+04 -1.25698e+05 3.14977e+04 -9.41999e+04 Temperature Pressure (bar) Constr. rmsd 3.01291e+02 6.10519e+01 1.96471e-04 DD step 28300999 load imb.: force 20.2% Step Time Lambda 28301000 566020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00803e+03 1.20803e+04 1.57737e+01 6.20511e+01 -9.05761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53498e+04 -1.52109e+04 -1.25971e+05 3.16744e+04 -9.42964e+04 Temperature Pressure (bar) Constr. rmsd 3.02981e+02 2.74123e+01 1.93916e-04 DD step 28301499 load imb.: force 21.0% Step Time Lambda 28301500 566030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16857e+03 1.23255e+04 2.36885e+01 4.70648e+01 -9.07229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43500e+04 -1.52402e+04 -1.24748e+05 3.18732e+04 -9.28751e+04 Temperature Pressure (bar) Constr. rmsd 3.04883e+02 -2.13827e+01 1.93998e-04 DD step 28301999 load imb.: force 17.4% Step Time Lambda 28302000 566040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95625e+03 1.23230e+04 2.54696e+01 6.45649e+01 -9.14410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56622e+04 -1.53581e+04 -1.27092e+05 3.14732e+04 -9.56189e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 3.65519e+01 2.06004e-04 DD step 28302499 load imb.: force 18.8% Step Time Lambda 28302500 566050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98989e+03 1.23191e+04 2.73404e+01 5.44176e+01 -9.11898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46558e+04 -1.52401e+04 -1.25695e+05 3.10579e+04 -9.46371e+04 Temperature Pressure (bar) Constr. rmsd 2.97084e+02 -6.26048e+01 1.97072e-04 DD step 28302999 load imb.: force 17.8% Step Time Lambda 28303000 566060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12660e+03 1.23011e+04 3.46880e+01 5.50566e+01 -9.09367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54019e+04 -1.52980e+04 -1.26119e+05 3.08880e+04 -9.52311e+04 Temperature Pressure (bar) Constr. rmsd 2.95459e+02 -1.15318e+01 1.88152e-04 DD step 28303499 load imb.: force 21.6% Step Time Lambda 28303500 566070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27557e+03 1.23526e+04 3.75350e+01 6.98642e+01 -9.15711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46974e+04 -1.54322e+04 -1.25965e+05 3.12036e+04 -9.47614e+04 Temperature Pressure (bar) Constr. rmsd 2.98478e+02 1.15083e+01 1.91348e-04 DD step 28303999 load imb.: force 23.0% Step Time Lambda 28304000 566080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22727e+03 1.21068e+04 3.69256e+01 4.78354e+01 -9.06965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43318e+04 -1.52044e+04 -1.24814e+05 3.12517e+04 -9.35622e+04 Temperature Pressure (bar) Constr. rmsd 2.98938e+02 5.05212e+01 1.89160e-04 DD step 28304499 load imb.: force 24.3% Step Time Lambda 28304500 566090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29997e+03 1.21803e+04 2.41783e+01 5.28159e+01 -9.12950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51850e+04 -1.52402e+04 -1.26163e+05 3.12460e+04 -9.49170e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 -9.50630e+00 1.94209e-04 DD step 28304999 load imb.: force 19.7% Step Time Lambda 28305000 566100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05227e+03 1.22265e+04 2.66273e+01 5.88641e+01 -9.17305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44212e+04 -1.51964e+04 -1.25984e+05 3.13909e+04 -9.45929e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 2.51716e+01 1.89455e-04 DD step 28305499 load imb.: force 18.3% Step Time Lambda 28305500 566110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18113e+03 1.22538e+04 4.11954e+01 6.55578e+01 -9.13606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51263e+04 -1.53347e+04 -1.26280e+05 3.13610e+04 -9.49189e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 -3.26877e+01 2.02763e-04 DD step 28305999 load imb.: force 18.4% Step Time Lambda 28306000 566120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07267e+03 1.23820e+04 2.96826e+01 4.71878e+01 -9.16745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53212e+04 -1.53634e+04 -1.26828e+05 3.11116e+04 -9.57160e+04 Temperature Pressure (bar) Constr. rmsd 2.97598e+02 1.15258e+01 2.01053e-04 DD step 28306499 load imb.: force 20.4% Step Time Lambda 28306500 566130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99767e+03 1.23371e+04 3.10764e+01 7.34868e+01 -9.12243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52938e+04 -1.52702e+04 -1.26349e+05 3.10645e+04 -9.52845e+04 Temperature Pressure (bar) Constr. rmsd 2.97147e+02 3.36994e+01 1.94872e-04 DD step 28306999 load imb.: force 16.5% Step Time Lambda 28307000 566140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82785e+03 1.22200e+04 3.63986e+01 4.62732e+01 -9.11680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44120e+04 -1.50445e+04 -1.25494e+05 3.08957e+04 -9.45982e+04 Temperature Pressure (bar) Constr. rmsd 2.95533e+02 -6.73380e+01 1.84298e-04 DD step 28307499 load imb.: force 20.1% Step Time Lambda 28307500 566150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06115e+03 1.24160e+04 2.30538e+01 6.73087e+01 -9.09729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53692e+04 -1.53108e+04 -1.26085e+05 3.11951e+04 -9.48903e+04 Temperature Pressure (bar) Constr. rmsd 2.98396e+02 1.28857e+02 2.04382e-04 DD step 28307999 load imb.: force 20.1% Step Time Lambda 28308000 566160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31362e+03 1.22679e+04 1.78785e+01 6.89777e+01 -9.13039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47162e+04 -1.53691e+04 -1.25721e+05 3.14738e+04 -9.42470e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 -2.60075e+01 2.13477e-04 DD step 28308499 load imb.: force 18.9% Step Time Lambda 28308500 566170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09278e+03 1.22598e+04 3.83226e+01 6.93656e+01 -9.20005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45452e+04 -1.52670e+04 -1.26352e+05 3.09582e+04 -9.53942e+04 Temperature Pressure (bar) Constr. rmsd 2.96130e+02 -7.93774e+01 1.91181e-04 DD step 28308999 load imb.: force 16.6% Step Time Lambda 28309000 566180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00106e+03 1.24405e+04 2.97066e+01 6.37514e+01 -9.07958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52568e+04 -1.53527e+04 -1.25870e+05 3.12537e+04 -9.46165e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 2.22680e+01 1.84238e-04 DD step 28309499 load imb.: force 17.9% Step Time Lambda 28309500 566190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18370e+03 1.24113e+04 4.18877e+01 6.00550e+01 -9.11339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56263e+04 -1.54350e+04 -1.26498e+05 3.15084e+04 -9.49900e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 -6.85884e+01 1.97191e-04 DD step 28309999 load imb.: force 22.8% Step Time Lambda 28310000 566200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00745e+03 1.22172e+04 3.66102e+01 8.72227e+01 -9.13934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42129e+04 -1.52806e+04 -1.25538e+05 3.14934e+04 -9.40451e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 -5.86327e+01 1.94563e-04 DD step 28310499 load imb.: force 18.4% Step Time Lambda 28310500 566210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94422e+03 1.22633e+04 2.96753e+01 5.24311e+01 -9.06059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49976e+04 -1.52104e+04 -1.25524e+05 3.17499e+04 -9.37744e+04 Temperature Pressure (bar) Constr. rmsd 3.03703e+02 5.70350e+01 2.05723e-04 DD step 28310999 load imb.: force 21.5% Step Time Lambda 28311000 566220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09394e+03 1.21155e+04 3.99715e+01 6.99812e+01 -9.10465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44462e+04 -1.51461e+04 -1.25319e+05 3.16508e+04 -9.36686e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 -1.34965e+01 1.98564e-04 DD step 28311499 load imb.: force 22.5% Step Time Lambda 28311500 566230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95103e+03 1.23059e+04 2.98919e+01 5.47497e+01 -9.12626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50473e+04 -1.52739e+04 -1.26242e+05 3.09368e+04 -9.53053e+04 Temperature Pressure (bar) Constr. rmsd 2.95926e+02 -3.53846e+01 1.94470e-04 DD step 28311999 load imb.: force 18.8% Step Time Lambda 28312000 566240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17863e+03 1.23017e+04 2.09520e+01 6.01071e+01 -9.09861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46346e+04 -1.53065e+04 -1.25366e+05 3.12064e+04 -9.41594e+04 Temperature Pressure (bar) Constr. rmsd 2.98504e+02 2.18931e+01 1.89412e-04 DD step 28312499 load imb.: force 17.1% Step Time Lambda 28312500 566250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15119e+03 1.22174e+04 3.27103e+01 5.16274e+01 -9.11799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44301e+04 -1.53166e+04 -1.25474e+05 3.10685e+04 -9.44052e+04 Temperature Pressure (bar) Constr. rmsd 2.97186e+02 -2.60516e+01 1.96413e-04 DD step 28312999 load imb.: force 17.8% Step Time Lambda 28313000 566260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01793e+03 1.21585e+04 3.43946e+01 6.69200e+01 -9.11283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44215e+04 -1.51507e+04 -1.25423e+05 3.12425e+04 -9.41802e+04 Temperature Pressure (bar) Constr. rmsd 2.98850e+02 3.60882e+01 1.91493e-04 DD step 28313499 load imb.: force 17.4% Step Time Lambda 28313500 566270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15444e+03 1.24183e+04 3.35181e+01 8.24971e+01 -9.08905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49775e+04 -1.54528e+04 -1.25632e+05 3.07751e+04 -9.48570e+04 Temperature Pressure (bar) Constr. rmsd 2.94379e+02 -6.57778e+01 1.90001e-04 DD step 28313999 load imb.: force 21.3% Step Time Lambda 28314000 566280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16766e+03 1.22133e+04 3.59394e+01 4.87973e+01 -9.07134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49913e+04 -1.53912e+04 -1.25630e+05 3.14028e+04 -9.42275e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 4.17490e+01 2.00717e-04 DD step 28314499 load imb.: force 17.0% Step Time Lambda 28314500 566290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06665e+03 1.24216e+04 1.41805e+01 6.05393e+01 -9.04138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49822e+04 -1.52976e+04 -1.25131e+05 3.13398e+04 -9.37908e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 -3.95143e+01 1.91577e-04 DD step 28314999 load imb.: force 18.6% Step Time Lambda 28315000 566300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18324e+03 1.21710e+04 3.85174e+01 6.91241e+01 -9.13599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45247e+04 -1.50868e+04 -1.25510e+05 3.17605e+04 -9.37490e+04 Temperature Pressure (bar) Constr. rmsd 3.03805e+02 -1.78744e+01 1.89343e-04 DD step 28315499 load imb.: force 22.7% Step Time Lambda 28315500 566310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13154e+03 1.22802e+04 3.16077e+01 6.14137e+01 -9.09421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49192e+04 -1.52778e+04 -1.25634e+05 3.10993e+04 -9.45350e+04 Temperature Pressure (bar) Constr. rmsd 2.97480e+02 7.03452e+01 1.92392e-04 DD step 28315999 load imb.: force 19.7% Step Time Lambda 28316000 566320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91479e+03 1.21367e+04 3.29345e+01 6.87342e+01 -9.10313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41897e+04 -1.52437e+04 -1.25312e+05 3.13599e+04 -9.39517e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 7.33067e+01 1.95497e-04 DD step 28316499 load imb.: force 19.4% Step Time Lambda 28316500 566330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08227e+03 1.22763e+04 3.65011e+01 6.47972e+01 -9.11826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46474e+04 -1.52399e+04 -1.25610e+05 3.13147e+04 -9.42953e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 -7.79186e+01 1.86357e-04 DD step 28316999 load imb.: force 18.4% Step Time Lambda 28317000 566340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94692e+03 1.23101e+04 2.77414e+01 5.91996e+01 -9.12254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46995e+04 -1.51832e+04 -1.25764e+05 3.14663e+04 -9.42978e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 -3.87916e+01 2.04867e-04 DD step 28317499 load imb.: force 18.2% Step Time Lambda 28317500 566350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10150e+03 1.21395e+04 4.13341e+01 6.57562e+01 -9.10920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52452e+04 -1.53356e+04 -1.26325e+05 3.14223e+04 -9.49025e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 6.29825e+01 1.86032e-04 DD step 28317999 load imb.: force 17.9% Step Time Lambda 28318000 566360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98173e+03 1.22395e+04 3.16644e+01 5.60184e+01 -9.14848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50627e+04 -1.51845e+04 -1.26423e+05 3.14443e+04 -9.49787e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 4.54489e+01 2.02006e-04 DD step 28318499 load imb.: force 16.8% Step Time Lambda 28318500 566370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08051e+03 1.24057e+04 3.76109e+01 6.76286e+01 -9.17975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47579e+04 -1.53609e+04 -1.26325e+05 3.15498e+04 -9.47751e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 -9.35588e+01 2.03116e-04 DD step 28318999 load imb.: force 19.6% Step Time Lambda 28319000 566380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01919e+03 1.18934e+04 2.27055e+01 8.66933e+01 -9.15549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42035e+04 -1.50193e+04 -1.25756e+05 3.11274e+04 -9.46282e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 -4.59740e+00 1.91479e-04 DD step 28319499 load imb.: force 20.6% Step Time Lambda 28319500 566390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05815e+03 1.22106e+04 4.05140e+01 7.52920e+01 -9.12835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47008e+04 -1.52054e+04 -1.25805e+05 3.11044e+04 -9.47008e+04 Temperature Pressure (bar) Constr. rmsd 2.97528e+02 -7.15958e+01 2.05809e-04 DD step 28319999 load imb.: force 19.8% Step Time Lambda 28320000 566400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14208e+03 1.20480e+04 2.15903e+01 6.22298e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45912e+04 -1.51500e+04 -1.25684e+05 3.13734e+04 -9.43102e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 7.14315e+01 1.92108e-04 DD step 28320499 load imb.: force 20.5% Step Time Lambda 28320500 566410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09564e+03 1.21514e+04 1.97580e+01 5.72677e+01 -9.06946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44745e+04 -1.51404e+04 -1.24985e+05 3.16949e+04 -9.32905e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 9.24765e+01 2.03801e-04 DD step 28320999 load imb.: force 22.2% Step Time Lambda 28321000 566420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08838e+03 1.23984e+04 2.04793e+01 6.38467e+01 -9.05649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52511e+04 -1.53013e+04 -1.25546e+05 3.14290e+04 -9.41172e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 3.39182e+01 1.94825e-04 DD step 28321499 load imb.: force 18.5% Step Time Lambda 28321500 566430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08641e+03 1.22346e+04 1.55834e+01 3.68780e+01 -9.13709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49735e+04 -1.51747e+04 -1.26146e+05 3.14103e+04 -9.47353e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 -3.40869e+01 1.93456e-04 DD step 28321999 load imb.: force 20.4% Step Time Lambda 28322000 566440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10053e+03 1.21198e+04 3.41456e+01 8.38008e+01 -9.09937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51025e+04 -1.53481e+04 -1.26106e+05 3.08988e+04 -9.52072e+04 Temperature Pressure (bar) Constr. rmsd 2.95562e+02 1.29502e+01 1.91601e-04 DD step 28322499 load imb.: force 18.1% Step Time Lambda 28322500 566450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15116e+03 1.21959e+04 3.66050e+01 6.65818e+01 -9.14675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46221e+04 -1.51737e+04 -1.25813e+05 3.13106e+04 -9.45024e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 9.05289e+01 1.88563e-04 DD step 28322999 load imb.: force 18.3% Step Time Lambda 28323000 566460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05921e+03 1.22466e+04 3.43791e+01 7.01092e+01 -9.10876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47765e+04 -1.51518e+04 -1.25606e+05 3.10547e+04 -9.45508e+04 Temperature Pressure (bar) Constr. rmsd 2.97054e+02 -1.23648e+01 1.91193e-04 DD step 28323499 load imb.: force 17.3% Step Time Lambda 28323500 566470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13650e+03 1.22960e+04 1.52457e+01 9.09083e+01 -9.09010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43323e+04 -1.52919e+04 -1.24987e+05 3.16636e+04 -9.33229e+04 Temperature Pressure (bar) Constr. rmsd 3.02878e+02 -2.71432e+01 2.00711e-04 DD step 28323999 load imb.: force 18.1% Step Time Lambda 28324000 566480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19119e+03 1.20570e+04 4.13946e+01 6.43468e+01 -9.12890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41336e+04 -1.52034e+04 -1.25272e+05 3.13878e+04 -9.38842e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 -6.25985e+01 1.89000e-04 DD step 28324499 load imb.: force 19.4% Step Time Lambda 28324500 566490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05892e+03 1.22146e+04 5.60702e+01 5.13406e+01 -9.13836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48513e+04 -1.52869e+04 -1.26141e+05 3.17361e+04 -9.44047e+04 Temperature Pressure (bar) Constr. rmsd 3.03572e+02 5.32266e+00 1.92887e-04 DD step 28324999 load imb.: force 18.4% Step Time Lambda 28325000 566500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97433e+03 1.23376e+04 4.62124e+01 4.58755e+01 -9.16270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48355e+04 -1.52265e+04 -1.26285e+05 3.12512e+04 -9.50338e+04 Temperature Pressure (bar) Constr. rmsd 2.98933e+02 -3.91096e+01 2.04637e-04 DD step 28325499 load imb.: force 18.3% Step Time Lambda 28325500 566510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09903e+03 1.20273e+04 2.39789e+01 5.81258e+01 -9.10447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47673e+04 -1.51763e+04 -1.25780e+05 3.16173e+04 -9.41625e+04 Temperature Pressure (bar) Constr. rmsd 3.02435e+02 4.01271e+01 2.00837e-04 DD step 28325999 load imb.: force 17.2% Step Time Lambda 28326000 566520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90394e+03 1.21181e+04 2.95490e+01 8.04940e+01 -9.14173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45159e+04 -1.51894e+04 -1.25991e+05 3.09771e+04 -9.50134e+04 Temperature Pressure (bar) Constr. rmsd 2.96311e+02 7.14058e+01 1.88947e-04 DD step 28326499 load imb.: force 18.3% Step Time Lambda 28326500 566530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04152e+03 1.23084e+04 4.29100e+01 6.48700e+01 -9.10383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47354e+04 -1.53278e+04 -1.25644e+05 3.12501e+04 -9.43937e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 -1.39602e+02 1.93928e-04 DD step 28326999 load imb.: force 17.8% Step Time Lambda 28327000 566540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02354e+03 1.22067e+04 2.66938e+01 5.18757e+01 -9.10869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45260e+04 -1.52583e+04 -1.25562e+05 3.12484e+04 -9.43141e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 -5.06808e+01 1.93957e-04 DD step 28327499 load imb.: force 18.3% Step Time Lambda 28327500 566550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84983e+03 1.23777e+04 3.01623e+01 4.59743e+01 -9.09321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51300e+04 -1.52657e+04 -1.26024e+05 3.14996e+04 -9.45246e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 8.74566e+01 1.93080e-04 DD step 28327999 load imb.: force 19.9% Step Time Lambda 28328000 566560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13262e+03 1.23779e+04 3.42471e+01 7.41900e+01 -9.13429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52003e+04 -1.54584e+04 -1.26383e+05 3.16601e+04 -9.47225e+04 Temperature Pressure (bar) Constr. rmsd 3.02845e+02 2.08514e+01 1.84677e-04 DD step 28328499 load imb.: force 18.0% Step Time Lambda 28328500 566570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10154e+03 1.22647e+04 2.59774e+01 5.72603e+01 -9.10408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47782e+04 -1.52303e+04 -1.25600e+05 3.11105e+04 -9.44894e+04 Temperature Pressure (bar) Constr. rmsd 2.97587e+02 2.21179e+01 1.95625e-04 DD step 28328999 load imb.: force 18.3% Step Time Lambda 28329000 566580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09697e+03 1.24060e+04 2.52973e+01 7.39996e+01 -9.12185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49544e+04 -1.51847e+04 -1.25755e+05 3.13012e+04 -9.44540e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 3.64200e+00 1.98186e-04 DD step 28329499 load imb.: force 17.0% Step Time Lambda 28329500 566590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97839e+03 1.23498e+04 3.41118e+01 5.44353e+01 -9.08419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42910e+04 -1.50377e+04 -1.24754e+05 3.15172e+04 -9.32366e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 7.47481e+01 2.01248e-04 DD step 28329999 load imb.: force 17.1% Step Time Lambda 28330000 566600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12850e+03 1.21378e+04 2.67286e+01 7.21859e+01 -9.09886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45898e+04 -1.52289e+04 -1.25442e+05 3.19312e+04 -9.35108e+04 Temperature Pressure (bar) Constr. rmsd 3.05438e+02 2.14665e+01 1.99416e-04 DD step 28330499 load imb.: force 17.0% Step Time Lambda 28330500 566610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16900e+03 1.22192e+04 2.26487e+01 5.18239e+01 -9.06988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47887e+04 -1.51295e+04 -1.25154e+05 3.15866e+04 -9.35678e+04 Temperature Pressure (bar) Constr. rmsd 3.02141e+02 3.73573e+01 1.98205e-04 DD step 28330999 load imb.: force 16.8% Step Time Lambda 28331000 566620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96437e+03 1.23989e+04 3.69357e+01 5.09226e+01 -9.10220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49383e+04 -1.54141e+04 -1.25923e+05 3.14303e+04 -9.44930e+04 Temperature Pressure (bar) Constr. rmsd 3.00646e+02 8.95360e+01 2.04691e-04 DD step 28331499 load imb.: force 20.6% Step Time Lambda 28331500 566630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04246e+03 1.20118e+04 2.78319e+01 4.54480e+01 -9.06818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45327e+04 -1.51809e+04 -1.25268e+05 3.17584e+04 -9.35094e+04 Temperature Pressure (bar) Constr. rmsd 3.03785e+02 -4.52760e+00 2.13922e-04 DD step 28331999 load imb.: force 20.6% Step Time Lambda 28332000 566640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13728e+03 1.20633e+04 3.98335e+01 7.85443e+01 -9.11611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41151e+04 -1.50898e+04 -1.25047e+05 3.16325e+04 -9.34146e+04 Temperature Pressure (bar) Constr. rmsd 3.02580e+02 2.38558e+01 1.95930e-04 DD step 28332499 load imb.: force 18.3% Step Time Lambda 28332500 566650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05979e+03 1.19944e+04 2.89208e+01 6.52229e+01 -9.10000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43165e+04 -1.51122e+04 -1.25280e+05 3.09867e+04 -9.42937e+04 Temperature Pressure (bar) Constr. rmsd 2.96403e+02 1.06592e+01 1.88412e-04 DD step 28332999 load imb.: force 18.0% Step Time Lambda 28333000 566660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12392e+03 1.22830e+04 2.62186e+01 7.25809e+01 -9.12100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50553e+04 -1.53058e+04 -1.26065e+05 3.18354e+04 -9.42299e+04 Temperature Pressure (bar) Constr. rmsd 3.04521e+02 -4.17673e+01 2.02945e-04 DD step 28333499 load imb.: force 23.1% Step Time Lambda 28333500 566670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93388e+03 1.20226e+04 2.98667e+01 6.02446e+01 -9.11849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47224e+04 -1.50705e+04 -1.25931e+05 3.10273e+04 -9.49038e+04 Temperature Pressure (bar) Constr. rmsd 2.96791e+02 5.80821e+01 1.92914e-04 DD step 28333999 load imb.: force 20.1% Step Time Lambda 28334000 566680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16054e+03 1.23208e+04 2.83807e+01 6.64645e+01 -9.08645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52722e+04 -1.53650e+04 -1.25926e+05 3.15211e+04 -9.44045e+04 Temperature Pressure (bar) Constr. rmsd 3.01515e+02 4.45876e+01 1.97166e-04 DD step 28334499 load imb.: force 18.2% Step Time Lambda 28334500 566690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03276e+03 1.21048e+04 1.76449e+01 7.61662e+01 -9.09189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43418e+04 -1.51961e+04 -1.25225e+05 3.12036e+04 -9.40219e+04 Temperature Pressure (bar) Constr. rmsd 2.98477e+02 5.25123e+01 1.89315e-04 DD step 28334999 load imb.: force 19.4% Step Time Lambda 28335000 566700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17096e+03 1.23508e+04 3.94014e+01 7.50617e+01 -9.12957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51995e+04 -1.52995e+04 -1.26159e+05 3.14955e+04 -9.46631e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 -7.11808e+01 1.95979e-04 DD step 28335499 load imb.: force 18.2% Step Time Lambda 28335500 566710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04223e+03 1.23078e+04 2.14958e+01 6.74699e+01 -9.08964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49894e+04 -1.52249e+04 -1.25672e+05 3.13703e+04 -9.43014e+04 Temperature Pressure (bar) Constr. rmsd 3.00072e+02 -4.91808e+01 1.92815e-04 DD step 28335999 load imb.: force 18.0% Step Time Lambda 28336000 566720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99126e+03 1.21804e+04 5.20140e+01 4.69163e+01 -9.11889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50652e+04 -1.52603e+04 -1.26244e+05 3.13830e+04 -9.48608e+04 Temperature Pressure (bar) Constr. rmsd 3.00194e+02 -6.06068e+00 1.95261e-04 DD step 28336499 load imb.: force 18.5% Step Time Lambda 28336500 566730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05180e+03 1.22791e+04 3.39472e+01 7.48066e+01 -9.09680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45790e+04 -1.51135e+04 -1.25221e+05 3.08415e+04 -9.43793e+04 Temperature Pressure (bar) Constr. rmsd 2.95014e+02 -8.41087e+01 1.96940e-04 DD step 28336999 load imb.: force 19.6% Step Time Lambda 28337000 566740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07788e+03 1.25297e+04 2.32494e+01 5.51877e+01 -9.11281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52366e+04 -1.53029e+04 -1.25982e+05 3.11175e+04 -9.48641e+04 Temperature Pressure (bar) Constr. rmsd 2.97654e+02 -8.76462e+00 2.03964e-04 DD step 28337499 load imb.: force 22.5% Step Time Lambda 28337500 566750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09754e+03 1.23500e+04 2.72700e+01 5.16461e+01 -9.11627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45045e+04 -1.53196e+04 -1.25460e+05 3.13505e+04 -9.41099e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 7.12471e+01 2.02548e-04 DD step 28337999 load imb.: force 16.9% Step Time Lambda 28338000 566760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97813e+03 1.23256e+04 3.35510e+01 5.99882e+01 -9.08777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47124e+04 -1.52539e+04 -1.25447e+05 3.08547e+04 -9.45921e+04 Temperature Pressure (bar) Constr. rmsd 2.95140e+02 -4.01837e+01 1.94602e-04 DD step 28338499 load imb.: force 18.2% Step Time Lambda 28338500 566770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24886e+03 1.20959e+04 3.56762e+01 4.93255e+01 -9.07075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43457e+04 -1.52818e+04 -1.24905e+05 3.12811e+04 -9.36242e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 -5.88796e+01 1.79331e-04 DD step 28338999 load imb.: force 18.8% Step Time Lambda 28339000 566780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91977e+03 1.24356e+04 4.42189e+01 5.27476e+01 -9.09691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52169e+04 -1.53494e+04 -1.26083e+05 3.10575e+04 -9.50255e+04 Temperature Pressure (bar) Constr. rmsd 2.97080e+02 5.56175e+01 1.89598e-04 DD step 28339499 load imb.: force 18.0% Step Time Lambda 28339500 566790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92110e+03 1.24162e+04 1.72641e+01 5.03376e+01 -9.12797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49183e+04 -1.52802e+04 -1.26073e+05 3.11069e+04 -9.49665e+04 Temperature Pressure (bar) Constr. rmsd 2.97552e+02 -4.08860e+01 1.93579e-04 DD step 28339999 load imb.: force 18.4% Step Time Lambda 28340000 566800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89892e+03 1.24004e+04 2.61878e+01 4.09667e+01 -9.08506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52355e+04 -1.52590e+04 -1.25979e+05 3.09635e+04 -9.50153e+04 Temperature Pressure (bar) Constr. rmsd 2.96181e+02 1.55741e+01 1.91308e-04 DD step 28340499 load imb.: force 19.7% Step Time Lambda 28340500 566810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03970e+03 1.21780e+04 3.98968e+01 5.14705e+01 -9.10380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49222e+04 -1.51441e+04 -1.25795e+05 3.12021e+04 -9.45931e+04 Temperature Pressure (bar) Constr. rmsd 2.98463e+02 7.24935e+01 1.94951e-04 DD step 28340999 load imb.: force 24.0% Step Time Lambda 28341000 566820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04122e+03 1.22079e+04 2.86171e+01 6.26623e+01 -9.11023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44523e+04 -1.50915e+04 -1.25306e+05 3.16308e+04 -9.36749e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 -8.85316e+01 2.02606e-04 DD step 28341499 load imb.: force 20.4% Step Time Lambda 28341500 566830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86980e+03 1.22088e+04 4.67748e+01 4.40596e+01 -9.12840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42439e+04 -1.52226e+04 -1.25581e+05 3.14682e+04 -9.41128e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 3.69256e+01 2.05608e-04 DD step 28341999 load imb.: force 20.6% Step Time Lambda 28342000 566840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92047e+03 1.21676e+04 3.70280e+01 4.81922e+01 -9.07927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44294e+04 -1.52491e+04 -1.25298e+05 3.14389e+04 -9.38590e+04 Temperature Pressure (bar) Constr. rmsd 3.00728e+02 -5.19813e+01 2.08206e-04 DD step 28342499 load imb.: force 18.9% Step Time Lambda 28342500 566850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98848e+03 1.25467e+04 2.52934e+01 4.33550e+01 -9.13841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50119e+04 -1.53365e+04 -1.26129e+05 3.17233e+04 -9.44052e+04 Temperature Pressure (bar) Constr. rmsd 3.03449e+02 -3.86622e+01 1.99018e-04 DD step 28342999 load imb.: force 20.1% Step Time Lambda 28343000 566860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96676e+03 1.23655e+04 2.37997e+01 6.42089e+01 -9.13128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50973e+04 -1.52508e+04 -1.26241e+05 3.09721e+04 -9.52685e+04 Temperature Pressure (bar) Constr. rmsd 2.96264e+02 -3.64930e+01 1.94802e-04 DD step 28343499 load imb.: force 19.4% Step Time Lambda 28343500 566870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87829e+03 1.23533e+04 2.31430e+01 5.14853e+01 -9.10581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57254e+04 -1.51002e+04 -1.26578e+05 3.10034e+04 -9.55742e+04 Temperature Pressure (bar) Constr. rmsd 2.96563e+02 2.28139e+01 1.85373e-04 DD step 28343999 load imb.: force 22.2% Step Time Lambda 28344000 566880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97056e+03 1.21896e+04 1.11974e+01 8.04188e+01 -9.09633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49583e+04 -1.52701e+04 -1.25940e+05 3.14425e+04 -9.44974e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 4.55103e+01 1.91003e-04 DD step 28344499 load imb.: force 20.2% Step Time Lambda 28344500 566890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95550e+03 1.21158e+04 2.21604e+01 6.44034e+01 -9.09691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51103e+04 -1.52214e+04 -1.26143e+05 3.15959e+04 -9.45470e+04 Temperature Pressure (bar) Constr. rmsd 3.02230e+02 -4.75743e+01 1.98484e-04 DD step 28344999 load imb.: force 19.3% Step Time Lambda 28345000 566900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83145e+03 1.24969e+04 4.07372e+01 5.75281e+01 -9.12755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51345e+04 -1.53683e+04 -1.26352e+05 3.18690e+04 -9.44827e+04 Temperature Pressure (bar) Constr. rmsd 3.04842e+02 8.02024e+00 1.93445e-04 DD step 28345499 load imb.: force 21.3% Step Time Lambda 28345500 566910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15102e+03 1.23323e+04 2.55645e+01 6.67023e+01 -9.13681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44576e+04 -1.52187e+04 -1.25469e+05 3.09785e+04 -9.44903e+04 Temperature Pressure (bar) Constr. rmsd 2.96324e+02 -5.69666e+01 1.95514e-04 DD step 28345999 load imb.: force 18.6% Step Time Lambda 28346000 566920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85685e+03 1.22206e+04 2.48337e+01 4.65393e+01 -9.14855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46052e+04 -1.51805e+04 -1.26122e+05 3.14554e+04 -9.46671e+04 Temperature Pressure (bar) Constr. rmsd 3.00886e+02 -9.31693e+01 1.94759e-04 DD step 28346499 load imb.: force 17.7% Step Time Lambda 28346500 566930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96312e+03 1.23557e+04 4.54223e+01 4.68603e+01 -9.09126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51995e+04 -1.52687e+04 -1.25970e+05 3.13496e+04 -9.46200e+04 Temperature Pressure (bar) Constr. rmsd 2.99875e+02 -2.88861e+01 1.96232e-04 DD step 28346999 load imb.: force 23.0% Step Time Lambda 28347000 566940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08962e+03 1.23928e+04 4.43213e+01 5.00773e+01 -9.13532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51056e+04 -1.53972e+04 -1.26279e+05 3.11972e+04 -9.50819e+04 Temperature Pressure (bar) Constr. rmsd 2.98417e+02 -1.21945e+02 1.95726e-04 DD step 28347499 load imb.: force 20.2% Step Time Lambda 28347500 566950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16006e+03 1.23323e+04 2.89682e+01 5.61308e+01 -9.15408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49782e+04 -1.52136e+04 -1.26155e+05 3.15487e+04 -9.46063e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 -4.85271e+01 1.88801e-04 DD step 28347999 load imb.: force 22.9% Step Time Lambda 28348000 566960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09822e+03 1.21309e+04 4.81946e+01 6.42132e+01 -9.10115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46880e+04 -1.51996e+04 -1.25558e+05 3.14387e+04 -9.41188e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 6.13775e+01 1.99217e-04 DD step 28348499 load imb.: force 22.1% Step Time Lambda 28348500 566970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11376e+03 1.24045e+04 2.79810e+01 5.97469e+01 -9.11606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49626e+04 -1.53370e+04 -1.25854e+05 3.14366e+04 -9.44176e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 2.21112e+01 1.93454e-04 DD step 28348999 load imb.: force 19.3% Step Time Lambda 28349000 566980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96803e+03 1.19812e+04 3.77570e+01 6.09838e+01 -9.13503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46269e+04 -1.51410e+04 -1.26070e+05 3.13483e+04 -9.47219e+04 Temperature Pressure (bar) Constr. rmsd 2.99862e+02 -2.69053e+01 1.94563e-04 DD step 28349499 load imb.: force 19.1% Step Time Lambda 28349500 566990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96549e+03 1.24189e+04 4.33191e+01 4.95918e+01 -9.07628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51579e+04 -1.54506e+04 -1.25894e+05 3.16362e+04 -9.42578e+04 Temperature Pressure (bar) Constr. rmsd 3.02615e+02 -7.39672e+01 1.91758e-04 DD step 28349999 load imb.: force 21.0% Step Time Lambda 28350000 567000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94055e+03 1.23376e+04 4.00564e+01 4.56356e+01 -9.17463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47899e+04 -1.51570e+04 -1.26329e+05 3.15589e+04 -9.47704e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 -7.33881e+01 2.03087e-04 DD step 28350499 load imb.: force 19.8% Step Time Lambda 28350500 567010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05075e+03 1.22806e+04 2.58456e+01 5.45167e+01 -9.07640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43877e+04 -1.52007e+04 -1.24941e+05 3.13173e+04 -9.36234e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 9.05816e+01 1.96998e-04 DD step 28350999 load imb.: force 19.3% Step Time Lambda 28351000 567020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13684e+03 1.22134e+04 2.76777e+01 7.03706e+01 -9.10820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51127e+04 -1.52737e+04 -1.26020e+05 3.09383e+04 -9.50819e+04 Temperature Pressure (bar) Constr. rmsd 2.95940e+02 -1.14228e+01 2.02289e-04 DD step 28351499 load imb.: force 17.4% Step Time Lambda 28351500 567030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15415e+03 1.21387e+04 4.12480e+01 5.40838e+01 -9.09962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50778e+04 -1.51444e+04 -1.25830e+05 3.11250e+04 -9.47053e+04 Temperature Pressure (bar) Constr. rmsd 2.97726e+02 7.58582e+00 1.86555e-04 DD step 28351999 load imb.: force 17.9% Step Time Lambda 28352000 567040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06972e+03 1.21007e+04 3.89239e+01 8.41352e+01 -9.06293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44690e+04 -1.51862e+04 -1.24991e+05 3.16272e+04 -9.33638e+04 Temperature Pressure (bar) Constr. rmsd 3.02529e+02 7.82041e+01 1.99628e-04 DD step 28352499 load imb.: force 21.4% Step Time Lambda 28352500 567050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93785e+03 1.19823e+04 2.93528e+01 4.60009e+01 -9.15748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43463e+04 -1.50109e+04 -1.25937e+05 3.12862e+04 -9.46503e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 2.33120e+01 2.01393e-04 DD step 28352999 load imb.: force 19.4% Step Time Lambda 28353000 567060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07341e+03 1.22797e+04 2.78058e+01 7.44875e+01 -9.14395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46766e+04 -1.52969e+04 -1.25958e+05 3.12052e+04 -9.47523e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 4.41027e+01 1.97505e-04 DD step 28353499 load imb.: force 22.0% Step Time Lambda 28353500 567070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02002e+03 1.22238e+04 2.77532e+01 7.44681e+01 -9.12260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56989e+04 -1.52405e+04 -1.26819e+05 3.09303e+04 -9.58890e+04 Temperature Pressure (bar) Constr. rmsd 2.95864e+02 9.82850e+01 2.00209e-04 DD step 28353999 load imb.: force 19.5% Step Time Lambda 28354000 567080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26083e+03 1.23542e+04 2.19814e+01 7.42328e+01 -9.13612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51900e+04 -1.53253e+04 -1.26165e+05 3.13672e+04 -9.47980e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 -3.70995e+01 1.96540e-04 DD step 28354499 load imb.: force 18.9% Step Time Lambda 28354500 567090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15461e+03 1.21239e+04 2.23362e+01 4.09281e+01 -9.15613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41922e+04 -1.52387e+04 -1.25650e+05 3.09581e+04 -9.46923e+04 Temperature Pressure (bar) Constr. rmsd 2.96129e+02 -4.89852e+01 1.87178e-04 DD step 28354999 load imb.: force 19.4% Step Time Lambda 28355000 567100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06466e+03 1.23877e+04 3.47408e+01 4.02990e+01 -9.12849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53976e+04 -1.54213e+04 -1.26576e+05 3.08728e+04 -9.57036e+04 Temperature Pressure (bar) Constr. rmsd 2.95313e+02 -2.71814e+01 1.79686e-04 DD step 28355499 load imb.: force 22.2% Step Time Lambda 28355500 567110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13263e+03 1.23391e+04 2.09992e+01 6.91797e+01 -9.11381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48176e+04 -1.54174e+04 -1.25811e+05 3.09581e+04 -9.48532e+04 Temperature Pressure (bar) Constr. rmsd 2.96129e+02 1.40973e+00 1.86553e-04 DD step 28355999 load imb.: force 17.0% Step Time Lambda 28356000 567120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30966e+03 1.23141e+04 3.49672e+01 5.19474e+01 -9.16901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45023e+04 -1.52310e+04 -1.25713e+05 3.13783e+04 -9.43345e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 -1.64343e+02 2.08098e-04 DD step 28356499 load imb.: force 19.6% Step Time Lambda 28356500 567130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09324e+03 1.22250e+04 3.01977e+01 7.39451e+01 -9.13812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42784e+04 -1.52266e+04 -1.25464e+05 3.12042e+04 -9.42596e+04 Temperature Pressure (bar) Constr. rmsd 2.98483e+02 -6.35273e+01 2.03217e-04 DD step 28356999 load imb.: force 18.8% Step Time Lambda 28357000 567140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12200e+03 1.22532e+04 2.89163e+01 6.20339e+01 -9.08299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45827e+04 -1.52347e+04 -1.25181e+05 3.15775e+04 -9.36037e+04 Temperature Pressure (bar) Constr. rmsd 3.02054e+02 -2.46263e+00 1.95964e-04 DD step 28357499 load imb.: force 18.4% Step Time Lambda 28357500 567150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99209e+03 1.24165e+04 2.92266e+01 7.12304e+01 -9.14571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51766e+04 -1.52934e+04 -1.26418e+05 3.11043e+04 -9.53138e+04 Temperature Pressure (bar) Constr. rmsd 2.97528e+02 -4.21712e+01 1.95644e-04 DD step 28357999 load imb.: force 17.5% Step Time Lambda 28358000 567160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19162e+03 1.22545e+04 2.10790e+01 5.03105e+01 -9.10809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48498e+04 -1.52882e+04 -1.25701e+05 3.15031e+04 -9.41983e+04 Temperature Pressure (bar) Constr. rmsd 3.01342e+02 -7.28642e+01 2.04322e-04 DD step 28358499 load imb.: force 17.7% Step Time Lambda 28358500 567170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90255e+03 1.23787e+04 2.86293e+01 7.00079e+01 -9.11145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50414e+04 -1.54064e+04 -1.26182e+05 3.10206e+04 -9.51619e+04 Temperature Pressure (bar) Constr. rmsd 2.96727e+02 -2.69616e+01 1.85907e-04 DD step 28358999 load imb.: force 21.9% Step Time Lambda 28359000 567180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95051e+03 1.22614e+04 2.64380e+01 5.06413e+01 -9.12011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40333e+04 -1.51711e+04 -1.25117e+05 3.12407e+04 -9.38758e+04 Temperature Pressure (bar) Constr. rmsd 2.98832e+02 -2.65692e+01 1.91977e-04 DD step 28359499 load imb.: force 18.1% Step Time Lambda 28359500 567190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18423e+03 1.22750e+04 2.92366e+01 8.71636e+01 -9.07667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45944e+04 -1.51136e+04 -1.24899e+05 3.13391e+04 -9.35600e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 2.24694e+01 1.98131e-04 DD step 28359999 load imb.: force 18.4% Step Time Lambda 28360000 567200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21366e+03 1.22479e+04 3.44994e+01 6.34339e+01 -9.10263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48912e+04 -1.52003e+04 -1.25558e+05 3.14782e+04 -9.40801e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 -4.59415e+01 1.83654e-04 DD step 28360499 load imb.: force 18.1% Step Time Lambda 28360500 567210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14459e+03 1.23102e+04 4.42266e+01 7.94315e+01 -9.09734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51836e+04 -1.53561e+04 -1.25935e+05 3.17567e+04 -9.41778e+04 Temperature Pressure (bar) Constr. rmsd 3.03768e+02 8.11294e+01 2.02400e-04 DD step 28360999 load imb.: force 18.7% Step Time Lambda 28361000 567220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98432e+03 1.22214e+04 3.71911e+01 4.48879e+01 -9.16175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43089e+04 -1.52467e+04 -1.25885e+05 3.20600e+04 -9.38254e+04 Temperature Pressure (bar) Constr. rmsd 3.06669e+02 -1.18277e+02 2.04125e-04 DD step 28361499 load imb.: force 20.9% Step Time Lambda 28361500 567230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18494e+03 1.23415e+04 1.42947e+01 3.68101e+01 -9.11580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54567e+04 -1.54032e+04 -1.26440e+05 3.18773e+04 -9.45631e+04 Temperature Pressure (bar) Constr. rmsd 3.04922e+02 6.02104e+01 1.94889e-04 DD step 28361999 load imb.: force 17.9% Step Time Lambda 28362000 567240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18606e+03 1.22032e+04 3.14676e+01 5.64622e+01 -9.20434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46922e+04 -1.52042e+04 -1.26463e+05 3.15650e+04 -9.48976e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 -6.81409e+01 1.94024e-04 DD step 28362499 load imb.: force 16.4% Step Time Lambda 28362500 567250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02664e+03 1.24445e+04 2.83700e+01 6.42288e+01 -9.09772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53279e+04 -1.53968e+04 -1.26138e+05 3.14130e+04 -9.47252e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 6.80834e+01 1.96709e-04 DD step 28362999 load imb.: force 18.6% Step Time Lambda 28363000 567260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94524e+03 1.22159e+04 2.51164e+01 4.95925e+01 -9.08364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46391e+04 -1.52041e+04 -1.25444e+05 3.10531e+04 -9.43906e+04 Temperature Pressure (bar) Constr. rmsd 2.97038e+02 4.79000e+01 1.90221e-04 DD step 28363499 load imb.: force 20.4% Step Time Lambda 28363500 567270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26577e+03 1.22187e+04 3.84590e+01 7.17156e+01 -9.11561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50996e+04 -1.53422e+04 -1.26003e+05 3.13897e+04 -9.46136e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 -6.94542e+00 1.94774e-04 DD step 28363999 load imb.: force 20.1% Step Time Lambda 28364000 567280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98421e+03 1.20679e+04 4.08960e+01 6.20731e+01 -9.10981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43761e+04 -1.51295e+04 -1.25449e+05 3.16180e+04 -9.38306e+04 Temperature Pressure (bar) Constr. rmsd 3.02441e+02 -3.52579e+01 2.00557e-04 DD step 28364499 load imb.: force 17.3% Step Time Lambda 28364500 567290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97228e+03 1.23310e+04 2.91622e+01 6.15226e+01 -9.10976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49768e+04 -1.51713e+04 -1.25852e+05 3.12668e+04 -9.45849e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 -7.73019e+01 1.88919e-04 DD step 28364999 load imb.: force 23.2% Step Time Lambda 28365000 567300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03479e+03 1.22806e+04 4.05808e+01 5.52081e+01 -9.14945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45247e+04 -1.52038e+04 -1.25812e+05 3.15369e+04 -9.42750e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 6.76152e+01 1.94079e-04 DD step 28365499 load imb.: force 17.3% Step Time Lambda 28365500 567310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11976e+03 1.22663e+04 2.66712e+01 6.83394e+01 -9.05521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46043e+04 -1.52970e+04 -1.24972e+05 3.12018e+04 -9.37705e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 -2.19995e+01 1.91917e-04 DD step 28365999 load imb.: force 18.4% Step Time Lambda 28366000 567320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06091e+03 1.24577e+04 3.24994e+01 7.32642e+01 -9.11164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52562e+04 -1.53408e+04 -1.26089e+05 3.15383e+04 -9.45508e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 -8.57472e+00 1.97809e-04 DD step 28366499 load imb.: force 17.6% Step Time Lambda 28366500 567330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08599e+03 1.23980e+04 3.89624e+01 7.00062e+01 -9.21032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46848e+04 -1.53010e+04 -1.26496e+05 3.08957e+04 -9.56003e+04 Temperature Pressure (bar) Constr. rmsd 2.95533e+02 -6.16222e+01 1.92936e-04 DD step 28366999 load imb.: force 23.1% Step Time Lambda 28367000 567340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97901e+03 1.23450e+04 3.11002e+01 5.48383e+01 -9.12628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51264e+04 -1.53218e+04 -1.26301e+05 3.15192e+04 -9.47818e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 -8.80641e+01 2.04060e-04 DD step 28367499 load imb.: force 21.4% Step Time Lambda 28367500 567350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18676e+03 1.21545e+04 2.21678e+01 8.04785e+01 -9.12050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45583e+04 -1.51942e+04 -1.25514e+05 3.06850e+04 -9.48286e+04 Temperature Pressure (bar) Constr. rmsd 2.93517e+02 -6.34506e+01 1.86637e-04 DD step 28367999 load imb.: force 21.9% Step Time Lambda 28368000 567360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11368e+03 1.23739e+04 2.77645e+01 6.54708e+01 -9.10690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48104e+04 -1.52931e+04 -1.25592e+05 3.17901e+04 -9.38015e+04 Temperature Pressure (bar) Constr. rmsd 3.04088e+02 7.05826e+00 1.93151e-04 DD step 28368499 load imb.: force 20.8% Step Time Lambda 28368500 567370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11803e+03 1.22042e+04 3.24985e+01 7.47776e+01 -9.14172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47620e+04 -1.52550e+04 -1.26005e+05 3.13171e+04 -9.46877e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 -6.39017e+01 2.04788e-04 DD step 28368999 load imb.: force 17.0% Step Time Lambda 28369000 567380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07572e+03 1.22868e+04 3.49228e+01 4.76736e+01 -9.07558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49972e+04 -1.52397e+04 -1.25548e+05 3.08290e+04 -9.47186e+04 Temperature Pressure (bar) Constr. rmsd 2.94895e+02 3.00923e+01 1.94104e-04 DD step 28369499 load imb.: force 18.2% Step Time Lambda 28369500 567390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11986e+03 1.23395e+04 2.71327e+01 5.61623e+01 -9.06796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54553e+04 -1.53331e+04 -1.25925e+05 3.14680e+04 -9.44573e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 2.57922e+01 1.88639e-04 DD step 28369999 load imb.: force 19.6% Step Time Lambda 28370000 567400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22767e+03 1.20891e+04 1.94910e+01 4.22002e+01 -9.07091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48134e+04 -1.52228e+04 -1.25367e+05 3.14309e+04 -9.39361e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 -2.16226e+01 1.95517e-04 DD step 28370499 load imb.: force 20.1% Step Time Lambda 28370500 567410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28605e+03 1.21296e+04 1.97327e+01 7.96836e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41189e+04 -1.53007e+04 -1.25241e+05 3.16002e+04 -9.36404e+04 Temperature Pressure (bar) Constr. rmsd 3.02271e+02 6.56565e+01 2.10340e-04 DD step 28370999 load imb.: force 22.3% Step Time Lambda 28371000 567420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11873e+03 1.23381e+04 3.17799e+01 5.98367e+01 -9.14704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44514e+04 -1.53871e+04 -1.25760e+05 3.18953e+04 -9.38650e+04 Temperature Pressure (bar) Constr. rmsd 3.05094e+02 3.67256e+01 1.92680e-04 DD step 28371499 load imb.: force 20.2% Step Time Lambda 28371500 567430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17258e+03 1.21433e+04 2.24542e+01 6.46622e+01 -9.15937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43861e+04 -1.52862e+04 -1.25863e+05 3.11265e+04 -9.47365e+04 Temperature Pressure (bar) Constr. rmsd 2.97741e+02 -6.79637e+01 1.89193e-04 DD step 28371999 load imb.: force 18.1% Step Time Lambda 28372000 567440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09229e+03 1.23796e+04 2.75765e+01 8.42499e+01 -9.15873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45259e+04 -1.52506e+04 -1.25780e+05 3.12869e+04 -9.44931e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 4.02046e+01 1.93101e-04 DD step 28372499 load imb.: force 21.7% Step Time Lambda 28372500 567450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15544e+03 1.21401e+04 2.69634e+01 5.85601e+01 -9.07570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44721e+04 -1.51793e+04 -1.25027e+05 3.16289e+04 -9.33984e+04 Temperature Pressure (bar) Constr. rmsd 3.02546e+02 8.06878e+01 1.97900e-04 DD step 28372999 load imb.: force 20.8% Step Time Lambda 28373000 567460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04597e+03 1.22365e+04 2.40340e+01 6.34089e+01 -9.10425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50651e+04 -1.51902e+04 -1.25928e+05 3.14577e+04 -9.44702e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 5.21010e+01 1.89908e-04 DD step 28373499 load imb.: force 20.5% Step Time Lambda 28373500 567470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98671e+03 1.21865e+04 2.03244e+01 6.71447e+01 -9.09197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50319e+04 -1.52228e+04 -1.25914e+05 3.17345e+04 -9.41792e+04 Temperature Pressure (bar) Constr. rmsd 3.03556e+02 -2.41603e+01 2.01604e-04 DD step 28373999 load imb.: force 19.4% Step Time Lambda 28374000 567480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99897e+03 1.22610e+04 3.83316e+01 6.43736e+01 -9.15188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48876e+04 -1.53818e+04 -1.26426e+05 3.13778e+04 -9.50477e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 -5.44201e+01 1.92564e-04 DD step 28374499 load imb.: force 18.5% Step Time Lambda 28374500 567490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10300e+03 1.23239e+04 3.73836e+01 6.38211e+01 -9.12349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50744e+04 -1.53218e+04 -1.26103e+05 3.12986e+04 -9.48044e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 9.06578e+01 1.92764e-04 DD step 28374999 load imb.: force 18.6% Step Time Lambda 28375000 567500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19735e+03 1.23125e+04 3.03059e+01 6.70521e+01 -9.12331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44559e+04 -1.52341e+04 -1.25316e+05 3.12723e+04 -9.40436e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 -9.87423e+00 1.88199e-04 DD step 28375499 load imb.: force 23.5% Step Time Lambda 28375500 567510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93214e+03 1.23728e+04 2.78985e+01 5.36988e+01 -9.08984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49920e+04 -1.53774e+04 -1.25881e+05 3.12602e+04 -9.46210e+04 Temperature Pressure (bar) Constr. rmsd 2.99019e+02 7.21849e-01 1.98054e-04 DD step 28375999 load imb.: force 20.3% Step Time Lambda 28376000 567520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86382e+03 1.20399e+04 2.83162e+01 5.39669e+01 -9.09532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42650e+04 -1.51417e+04 -1.25374e+05 3.16971e+04 -9.36768e+04 Temperature Pressure (bar) Constr. rmsd 3.03198e+02 8.36273e+00 1.97013e-04 DD step 28376499 load imb.: force 20.1% Step Time Lambda 28376500 567530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09861e+03 1.22204e+04 1.44025e+01 6.83769e+01 -9.12364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46858e+04 -1.52678e+04 -1.25788e+05 3.18418e+04 -9.39464e+04 Temperature Pressure (bar) Constr. rmsd 3.04582e+02 -2.57074e+01 1.97090e-04 DD step 28376999 load imb.: force 20.4% Step Time Lambda 28377000 567540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02836e+03 1.21233e+04 4.42615e+01 5.18131e+01 -9.11622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49573e+04 -1.52265e+04 -1.26098e+05 3.14990e+04 -9.45993e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 7.00432e+01 1.95376e-04 DD step 28377499 load imb.: force 22.8% Step Time Lambda 28377500 567550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19692e+03 1.22029e+04 2.38533e+01 4.88338e+01 -9.09406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49014e+04 -1.52009e+04 -1.25571e+05 3.19495e+04 -9.36210e+04 Temperature Pressure (bar) Constr. rmsd 3.05613e+02 -2.81938e+00 1.96493e-04 DD step 28377999 load imb.: force 17.9% Step Time Lambda 28378000 567560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09986e+03 1.24770e+04 1.65971e+01 7.94406e+01 -9.06602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46745e+04 -1.52811e+04 -1.24943e+05 3.15847e+04 -9.33582e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 4.62611e+01 2.04654e-04 DD step 28378499 load imb.: force 19.3% Step Time Lambda 28378500 567570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00639e+03 1.23036e+04 3.30152e+01 7.91027e+01 -9.11316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48344e+04 -1.50983e+04 -1.25642e+05 3.14465e+04 -9.41956e+04 Temperature Pressure (bar) Constr. rmsd 3.00802e+02 3.71767e+01 1.94205e-04 DD step 28378999 load imb.: force 17.3% Step Time Lambda 28379000 567580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19746e+03 1.22265e+04 3.26843e+01 6.25616e+01 -9.14094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43020e+04 -1.52532e+04 -1.25445e+05 3.13490e+04 -9.40963e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 -1.00931e+02 2.03134e-04 DD step 28379499 load imb.: force 20.3% Step Time Lambda 28379500 567590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10661e+03 1.21992e+04 3.02495e+01 6.19428e+01 -9.17767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44411e+04 -1.51419e+04 -1.25962e+05 3.11822e+04 -9.47795e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 -2.75875e+01 1.99572e-04 DD step 28379999 load imb.: force 20.4% Step Time Lambda 28380000 567600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15232e+03 1.23055e+04 2.66409e+01 4.83249e+01 -9.13701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48536e+04 -1.52778e+04 -1.25969e+05 3.10841e+04 -9.48846e+04 Temperature Pressure (bar) Constr. rmsd 2.97334e+02 -9.25189e+01 1.87807e-04 DD step 28380499 load imb.: force 17.4% Step Time Lambda 28380500 567610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12914e+03 1.20471e+04 2.57968e+01 5.62932e+01 -9.09641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44472e+04 -1.50314e+04 -1.25184e+05 3.19786e+04 -9.32058e+04 Temperature Pressure (bar) Constr. rmsd 3.05891e+02 -2.02282e+01 2.04506e-04 DD step 28380999 load imb.: force 20.7% Step Time Lambda 28381000 567620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05061e+03 1.20693e+04 2.94161e+01 4.19182e+01 -9.05418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49588e+04 -1.50404e+04 -1.25350e+05 3.18876e+04 -9.34621e+04 Temperature Pressure (bar) Constr. rmsd 3.05021e+02 1.39348e+02 2.01638e-04 DD step 28381499 load imb.: force 17.8% Step Time Lambda 28381500 567630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17395e+03 1.22473e+04 2.46451e+01 5.27811e+01 -9.08810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50767e+04 -1.53664e+04 -1.25826e+05 3.13801e+04 -9.44455e+04 Temperature Pressure (bar) Constr. rmsd 3.00166e+02 -6.59675e+01 1.84561e-04 DD step 28381999 load imb.: force 18.0% Step Time Lambda 28382000 567640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02092e+03 1.23680e+04 2.79860e+01 5.90561e+01 -9.07791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51563e+04 -1.52734e+04 -1.25733e+05 3.10085e+04 -9.47244e+04 Temperature Pressure (bar) Constr. rmsd 2.96611e+02 2.57413e+01 1.93090e-04 DD step 28382499 load imb.: force 18.2% Step Time Lambda 28382500 567650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24732e+03 1.22795e+04 3.06480e+01 4.06449e+01 -9.15246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45146e+04 -1.53035e+04 -1.25745e+05 3.09395e+04 -9.48051e+04 Temperature Pressure (bar) Constr. rmsd 2.95951e+02 4.43361e+01 1.87111e-04 DD step 28382999 load imb.: force 17.7% Step Time Lambda 28383000 567660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14628e+03 1.22247e+04 3.63969e+01 7.11811e+01 -9.12853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44698e+04 -1.52201e+04 -1.25497e+05 3.18475e+04 -9.36490e+04 Temperature Pressure (bar) Constr. rmsd 3.04637e+02 2.23201e+01 2.03450e-04 DD step 28383499 load imb.: force 19.4% Step Time Lambda 28383500 567670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08559e+03 1.19443e+04 2.96346e+01 6.62908e+01 -9.09713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43526e+04 -1.49796e+04 -1.25178e+05 3.15502e+04 -9.36275e+04 Temperature Pressure (bar) Constr. rmsd 3.01793e+02 6.45718e+01 1.86005e-04 DD step 28383999 load imb.: force 19.3% Step Time Lambda 28384000 567680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31120e+03 1.23254e+04 2.27849e+01 7.02570e+01 -9.13161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47211e+04 -1.52885e+04 -1.25596e+05 3.10721e+04 -9.45240e+04 Temperature Pressure (bar) Constr. rmsd 2.97220e+02 -1.54131e+01 1.92512e-04 DD step 28384499 load imb.: force 22.9% Step Time Lambda 28384500 567690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19675e+03 1.23380e+04 2.27871e+01 5.10059e+01 -9.12955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49363e+04 -1.54482e+04 -1.26071e+05 3.13996e+04 -9.46719e+04 Temperature Pressure (bar) Constr. rmsd 3.00352e+02 -1.84146e+01 1.91782e-04 DD step 28384999 load imb.: force 18.5% Step Time Lambda 28385000 567700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03155e+03 1.21643e+04 2.37239e+01 4.85427e+01 -9.11555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47501e+04 -1.52801e+04 -1.25918e+05 3.15922e+04 -9.43255e+04 Temperature Pressure (bar) Constr. rmsd 3.02194e+02 -6.19851e+01 2.04049e-04 DD step 28385499 load imb.: force 19.1% Step Time Lambda 28385500 567710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14779e+03 1.22240e+04 3.20184e+01 6.45604e+01 -9.16338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47014e+04 -1.52911e+04 -1.26158e+05 3.14543e+04 -9.47036e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 9.95918e+01 1.98368e-04 DD step 28385999 load imb.: force 20.5% Step Time Lambda 28386000 567720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16730e+03 1.23834e+04 1.81959e+01 5.20140e+01 -9.09804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49256e+04 -1.54012e+04 -1.25686e+05 3.11336e+04 -9.45526e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 7.44581e+01 1.99646e-04 DD step 28386499 load imb.: force 21.8% Step Time Lambda 28386500 567730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10899e+03 1.23141e+04 2.28650e+01 4.35709e+01 -9.11695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47746e+04 -1.54412e+04 -1.25896e+05 3.15254e+04 -9.43704e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 -1.10488e+01 1.90243e-04 DD step 28386999 load imb.: force 19.1% Step Time Lambda 28387000 567740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13270e+03 1.20814e+04 3.08627e+01 4.51502e+01 -9.19730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47328e+04 -1.51790e+04 -1.26595e+05 3.13384e+04 -9.52562e+04 Temperature Pressure (bar) Constr. rmsd 2.99767e+02 -6.82989e+00 1.94402e-04 DD step 28387499 load imb.: force 18.8% Step Time Lambda 28387500 567750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15683e+03 1.20961e+04 1.98616e+01 4.55344e+01 -9.15375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42469e+04 -1.52100e+04 -1.25676e+05 3.14612e+04 -9.42149e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 5.62843e+01 2.00486e-04 DD step 28387999 load imb.: force 18.4% Step Time Lambda 28388000 567760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21158e+03 1.22013e+04 2.30731e+01 6.88612e+01 -9.12627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51423e+04 -1.54354e+04 -1.26336e+05 3.09730e+04 -9.53626e+04 Temperature Pressure (bar) Constr. rmsd 2.96272e+02 6.28250e+01 1.93560e-04 DD step 28388499 load imb.: force 18.5% Step Time Lambda 28388500 567770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01036e+03 1.23226e+04 2.74751e+01 5.18681e+01 -9.09070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50283e+04 -1.53057e+04 -1.25829e+05 3.15677e+04 -9.42610e+04 Temperature Pressure (bar) Constr. rmsd 3.01960e+02 -3.06483e+01 1.91390e-04 DD step 28388999 load imb.: force 21.0% Step Time Lambda 28389000 567780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27235e+03 1.23153e+04 2.45110e+01 7.79827e+01 -9.10707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52019e+04 -1.53592e+04 -1.25942e+05 3.12393e+04 -9.47024e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 6.53394e+01 1.92958e-04 DD step 28389499 load imb.: force 19.5% Step Time Lambda 28389500 567790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11565e+03 1.25321e+04 2.29085e+01 6.75483e+01 -9.12458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50820e+04 -1.53604e+04 -1.25950e+05 3.11626e+04 -9.47874e+04 Temperature Pressure (bar) Constr. rmsd 2.98085e+02 -9.28718e+00 2.06875e-04 DD step 28389999 load imb.: force 18.9% Step Time Lambda 28390000 567800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02434e+03 1.22705e+04 3.35924e+01 6.22206e+01 -9.12614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44231e+04 -1.52921e+04 -1.25586e+05 3.15476e+04 -9.40383e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 -6.85506e+01 1.87747e-04 DD step 28390499 load imb.: force 18.9% Step Time Lambda 28390500 567810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31399e+03 1.20963e+04 2.55797e+01 4.37487e+01 -9.10896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45885e+04 -1.52385e+04 -1.25437e+05 3.10611e+04 -9.43760e+04 Temperature Pressure (bar) Constr. rmsd 2.97115e+02 5.85595e+01 1.94670e-04 DD step 28390999 load imb.: force 25.2% Step Time Lambda 28391000 567820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04083e+03 1.24870e+04 3.37456e+01 4.87630e+01 -9.10401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52857e+04 -1.53273e+04 -1.26043e+05 3.16086e+04 -9.44342e+04 Temperature Pressure (bar) Constr. rmsd 3.02351e+02 -3.22630e+01 2.14021e-04 DD step 28391499 load imb.: force 18.1% Step Time Lambda 28391500 567830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07410e+03 1.23370e+04 3.01537e+01 6.32217e+01 -9.09261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53610e+04 -1.53691e+04 -1.26152e+05 3.18040e+04 -9.43478e+04 Temperature Pressure (bar) Constr. rmsd 3.04220e+02 -2.57720e+01 1.93378e-04 DD step 28391999 load imb.: force 24.4% Step Time Lambda 28392000 567840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01924e+03 1.23431e+04 3.15962e+01 7.79840e+01 -9.08602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52720e+04 -1.53104e+04 -1.25971e+05 3.13851e+04 -9.45855e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 -2.67124e+01 1.88164e-04 DD step 28392499 load imb.: force 19.9% Step Time Lambda 28392500 567850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05844e+03 1.20466e+04 3.85777e+01 5.79397e+01 -9.12215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43274e+04 -1.52079e+04 -1.25555e+05 3.12177e+04 -9.43374e+04 Temperature Pressure (bar) Constr. rmsd 2.98613e+02 -8.24118e+01 2.08289e-04 DD step 28392999 load imb.: force 18.3% Step Time Lambda 28393000 567860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09184e+03 1.22390e+04 2.19417e+01 7.00161e+01 -9.13852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48014e+04 -1.52574e+04 -1.26021e+05 3.09166e+04 -9.51047e+04 Temperature Pressure (bar) Constr. rmsd 2.95732e+02 -4.91518e+01 1.97916e-04 DD step 28393499 load imb.: force 18.8% Step Time Lambda 28393500 567870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21315e+03 1.21196e+04 2.85263e+01 7.03704e+01 -9.15538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49088e+04 -1.52502e+04 -1.26281e+05 3.11249e+04 -9.51563e+04 Temperature Pressure (bar) Constr. rmsd 2.97725e+02 4.39583e+01 1.83234e-04 DD step 28393999 load imb.: force 17.2% Step Time Lambda 28394000 567880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13421e+03 1.22285e+04 3.63655e+01 7.04806e+01 -9.10034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46809e+04 -1.53565e+04 -1.25571e+05 3.12682e+04 -9.43030e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 -4.70844e+01 2.07235e-04 DD step 28394499 load imb.: force 20.4% Step Time Lambda 28394500 567890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16322e+03 1.21171e+04 2.20806e+01 5.85246e+01 -9.10198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41290e+04 -1.51491e+04 -1.24937e+05 3.10156e+04 -9.39215e+04 Temperature Pressure (bar) Constr. rmsd 2.96679e+02 -9.06504e+01 1.86339e-04 DD step 28394999 load imb.: force 18.3% Step Time Lambda 28395000 567900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21742e+03 1.19189e+04 2.69854e+01 9.35004e+01 -9.10959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43429e+04 -1.51644e+04 -1.25346e+05 3.14711e+04 -9.38753e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 1.73491e-01 1.99345e-04 DD step 28395499 load imb.: force 19.7% Step Time Lambda 28395500 567910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04950e+03 1.22710e+04 2.54176e+01 6.68921e+01 -9.11715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45194e+04 -1.52480e+04 -1.25526e+05 3.14141e+04 -9.41120e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 5.26476e+00 1.93605e-04 DD step 28395999 load imb.: force 18.4% Step Time Lambda 28396000 567920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02202e+03 1.23803e+04 1.63734e+01 5.03106e+01 -9.10557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53602e+04 -1.53201e+04 -1.26267e+05 3.17286e+04 -9.45385e+04 Temperature Pressure (bar) Constr. rmsd 3.03499e+02 -1.31684e+01 1.97552e-04 DD step 28396499 load imb.: force 18.1% Step Time Lambda 28396500 567930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07605e+03 1.22119e+04 3.01017e+01 6.59482e+01 -9.13381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45972e+04 -1.52428e+04 -1.25794e+05 3.14891e+04 -9.43051e+04 Temperature Pressure (bar) Constr. rmsd 3.01209e+02 -1.13669e+01 1.95106e-04 DD step 28396999 load imb.: force 19.3% Step Time Lambda 28397000 567940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04948e+03 1.23793e+04 1.69908e+01 4.69504e+01 -9.15967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43709e+04 -1.52977e+04 -1.25773e+05 3.16644e+04 -9.41082e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 -7.04861e+00 1.99287e-04 Writing checkpoint, step 28397385 at Fri Nov 28 07:17:35 2014 DD step 28397499 load imb.: force 20.3% Step Time Lambda 28397500 567950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06284e+03 1.22383e+04 2.36103e+01 4.53125e+01 -9.07794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50709e+04 -1.53522e+04 -1.25833e+05 3.15360e+04 -9.42966e+04 Temperature Pressure (bar) Constr. rmsd 3.01657e+02 2.40283e+01 1.83486e-04 DD step 28397999 load imb.: force 20.4% Step Time Lambda 28398000 567960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78301e+03 1.22404e+04 2.80271e+01 5.86202e+01 -9.10736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51810e+04 -1.52230e+04 -1.26367e+05 3.16863e+04 -9.46812e+04 Temperature Pressure (bar) Constr. rmsd 3.03094e+02 2.85152e-01 1.98369e-04 DD step 28398499 load imb.: force 19.4% Step Time Lambda 28398500 567970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14583e+03 1.22510e+04 2.71338e+01 6.62308e+01 -9.09411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51160e+04 -1.52208e+04 -1.25788e+05 3.07340e+04 -9.50538e+04 Temperature Pressure (bar) Constr. rmsd 2.93985e+02 1.93787e+01 2.06389e-04 DD step 28398999 load imb.: force 19.8% Step Time Lambda 28399000 567980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12587e+03 1.21084e+04 2.70388e+01 7.44368e+01 -9.12498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47273e+04 -1.52632e+04 -1.25905e+05 3.09479e+04 -9.49566e+04 Temperature Pressure (bar) Constr. rmsd 2.96032e+02 2.95313e+01 1.95194e-04 DD step 28399499 load imb.: force 21.3% Step Time Lambda 28399500 567990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92796e+03 1.22458e+04 2.70922e+01 6.45143e+01 -9.13256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44145e+04 -1.50706e+04 -1.25545e+05 3.09870e+04 -9.45585e+04 Temperature Pressure (bar) Constr. rmsd 2.96405e+02 -4.70269e+01 1.83714e-04 DD step 28399999 load imb.: force 25.0% Step Time Lambda 28400000 568000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08378e+03 1.21363e+04 2.64809e+01 5.78666e+01 -9.09715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43512e+04 -1.51644e+04 -1.25183e+05 3.17632e+04 -9.34194e+04 Temperature Pressure (bar) Constr. rmsd 3.03830e+02 1.44045e+01 2.05585e-04 DD step 28400499 load imb.: force 20.5% Step Time Lambda 28400500 568010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12454e+03 1.22549e+04 4.53273e+01 6.14060e+01 -9.11845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49589e+04 -1.53009e+04 -1.25958e+05 3.16156e+04 -9.43425e+04 Temperature Pressure (bar) Constr. rmsd 3.02418e+02 1.00081e+01 1.96017e-04 DD step 28400999 load imb.: force 19.9% Step Time Lambda 28401000 568020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17248e+03 1.24262e+04 4.23039e+01 4.50387e+01 -9.07613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53062e+04 -1.52915e+04 -1.25673e+05 3.21993e+04 -9.34737e+04 Temperature Pressure (bar) Constr. rmsd 3.08002e+02 1.59591e+01 2.02187e-04 DD step 28401499 load imb.: force 18.4% Step Time Lambda 28401500 568030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06678e+03 1.23260e+04 2.94433e+01 4.92702e+01 -9.09943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49423e+04 -1.53151e+04 -1.25780e+05 3.17661e+04 -9.40141e+04 Temperature Pressure (bar) Constr. rmsd 3.03858e+02 5.24102e+00 2.01240e-04 DD step 28401999 load imb.: force 19.0% Step Time Lambda 28402000 568040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97514e+03 1.22723e+04 2.41792e+01 6.93320e+01 -9.11434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47272e+04 -1.51764e+04 -1.25706e+05 3.10390e+04 -9.46671e+04 Temperature Pressure (bar) Constr. rmsd 2.96903e+02 4.30911e+01 1.96652e-04 DD step 28402499 load imb.: force 18.4% Step Time Lambda 28402500 568050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12888e+03 1.22220e+04 1.65745e+01 5.93945e+01 -9.12057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47312e+04 -1.51803e+04 -1.25690e+05 3.13442e+04 -9.43462e+04 Temperature Pressure (bar) Constr. rmsd 2.99822e+02 6.81057e+01 1.97997e-04 DD step 28402999 load imb.: force 17.5% Step Time Lambda 28403000 568060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20383e+03 1.25018e+04 4.14834e+01 7.45398e+01 -9.07400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53523e+04 -1.53254e+04 -1.25596e+05 3.15213e+04 -9.40748e+04 Temperature Pressure (bar) Constr. rmsd 3.01516e+02 -2.17874e+01 2.00175e-04 DD step 28403499 load imb.: force 19.0% Step Time Lambda 28403500 568070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17949e+03 1.24801e+04 3.55526e+01 6.10143e+01 -9.14558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49579e+04 -1.53370e+04 -1.25994e+05 3.11162e+04 -9.48783e+04 Temperature Pressure (bar) Constr. rmsd 2.97641e+02 -4.45255e+00 2.00999e-04 DD step 28403999 load imb.: force 19.5% Step Time Lambda 28404000 568080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13207e+03 1.24450e+04 2.89606e+01 6.30789e+01 -9.06734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49165e+04 -1.53261e+04 -1.25247e+05 3.16591e+04 -9.35877e+04 Temperature Pressure (bar) Constr. rmsd 3.02835e+02 -3.54575e+01 1.96987e-04 DD step 28404499 load imb.: force 20.4% Step Time Lambda 28404500 568090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11276e+03 1.23205e+04 2.71724e+01 7.87481e+01 -9.05953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47090e+04 -1.52070e+04 -1.24972e+05 3.13895e+04 -9.35826e+04 Temperature Pressure (bar) Constr. rmsd 3.00256e+02 -4.11727e+01 1.99547e-04 DD step 28404999 load imb.: force 21.9% Step Time Lambda 28405000 568100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08742e+03 1.22491e+04 1.44773e+01 4.80702e+01 -9.06333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53130e+04 -1.52162e+04 -1.25763e+05 3.08660e+04 -9.48974e+04 Temperature Pressure (bar) Constr. rmsd 2.95249e+02 3.17140e+01 1.86998e-04 DD step 28405499 load imb.: force 20.5% Step Time Lambda 28405500 568110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03609e+03 1.21200e+04 1.94572e+01 6.40758e+01 -9.05640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50580e+04 -1.51465e+04 -1.25529e+05 3.17196e+04 -9.38093e+04 Temperature Pressure (bar) Constr. rmsd 3.03413e+02 1.07904e+02 2.14277e-04 DD step 28405999 load imb.: force 16.8% Step Time Lambda 28406000 568120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26577e+03 1.23647e+04 2.06887e+01 7.33768e+01 -9.16971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50534e+04 -1.53613e+04 -1.26387e+05 3.14399e+04 -9.49473e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 1.37235e+01 2.00652e-04 DD step 28406499 load imb.: force 19.3% Step Time Lambda 28406500 568130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08776e+03 1.25482e+04 1.90603e+01 5.17329e+01 -9.14746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52438e+04 -1.53070e+04 -1.26319e+05 3.14809e+04 -9.48377e+04 Temperature Pressure (bar) Constr. rmsd 3.01131e+02 2.77868e+01 1.96808e-04 DD step 28406999 load imb.: force 19.3% Step Time Lambda 28407000 568140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02448e+03 1.23433e+04 2.52941e+01 5.62813e+01 -9.09486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47287e+04 -1.52842e+04 -1.25512e+05 3.13582e+04 -9.41539e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 3.49081e+01 2.07112e-04 DD step 28407499 load imb.: force 17.4% Step Time Lambda 28407500 568150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16894e+03 1.22215e+04 2.08334e+01 6.61139e+01 -9.11940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46949e+04 -1.53933e+04 -1.25805e+05 3.15576e+04 -9.42473e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 5.99531e+01 1.99500e-04 DD step 28407999 load imb.: force 19.6% Step Time Lambda 28408000 568160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96623e+03 1.22281e+04 2.76861e+01 7.47375e+01 -9.11967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46493e+04 -1.51809e+04 -1.25730e+05 3.16486e+04 -9.40816e+04 Temperature Pressure (bar) Constr. rmsd 3.02734e+02 5.11847e+01 2.05092e-04 DD step 28408499 load imb.: force 20.1% Step Time Lambda 28408500 568170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04150e+03 1.26152e+04 3.35347e+01 6.44637e+01 -9.12814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48149e+04 -1.54609e+04 -1.25803e+05 3.16973e+04 -9.41053e+04 Temperature Pressure (bar) Constr. rmsd 3.03200e+02 6.70773e-01 2.03414e-04 DD step 28408999 load imb.: force 21.2% Step Time Lambda 28409000 568180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18292e+03 1.22928e+04 3.13563e+01 4.73474e+01 -9.13816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49599e+04 -1.52609e+04 -1.26048e+05 3.10428e+04 -9.50052e+04 Temperature Pressure (bar) Constr. rmsd 2.96940e+02 -9.87914e+01 1.96719e-04 DD step 28409499 load imb.: force 18.8% Step Time Lambda 28409500 568190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15737e+03 1.23448e+04 1.68116e+01 4.93136e+01 -9.14161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48909e+04 -1.54579e+04 -1.26197e+05 3.10700e+04 -9.51266e+04 Temperature Pressure (bar) Constr. rmsd 2.97199e+02 -1.18979e+02 1.94831e-04 DD step 28409999 load imb.: force 19.1% Step Time Lambda 28410000 568200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14163e+03 1.23584e+04 3.03824e+01 6.19737e+01 -9.07550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50436e+04 -1.52847e+04 -1.25491e+05 3.13641e+04 -9.41268e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 -1.87398e+01 1.96591e-04 DD step 28410499 load imb.: force 17.2% Step Time Lambda 28410500 568210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18781e+03 1.20872e+04 4.16019e+01 6.53943e+01 -9.10119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43727e+04 -1.51912e+04 -1.25194e+05 3.09957e+04 -9.41981e+04 Temperature Pressure (bar) Constr. rmsd 2.96489e+02 1.13323e+01 2.05222e-04 DD step 28410999 load imb.: force 22.1% Step Time Lambda 28411000 568220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07246e+03 1.23153e+04 1.96083e+01 5.46782e+01 -9.17254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47734e+04 -1.52847e+04 -1.26321e+05 3.15398e+04 -9.47816e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 -7.04948e+01 2.00547e-04 DD step 28411499 load imb.: force 18.1% Step Time Lambda 28411500 568230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13522e+03 1.23003e+04 2.81354e+01 5.06385e+01 -9.11618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48792e+04 -1.52985e+04 -1.25825e+05 3.14883e+04 -9.43369e+04 Temperature Pressure (bar) Constr. rmsd 3.01201e+02 5.74226e+01 1.93716e-04 DD step 28411999 load imb.: force 20.7% Step Time Lambda 28412000 568240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99379e+03 1.23498e+04 3.12511e+01 8.80142e+01 -9.08068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50042e+04 -1.52523e+04 -1.25601e+05 3.16862e+04 -9.39143e+04 Temperature Pressure (bar) Constr. rmsd 3.03094e+02 -3.25319e+01 1.97483e-04 DD step 28412499 load imb.: force 19.5% Step Time Lambda 28412500 568250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22173e+03 1.24831e+04 1.87465e+01 6.19870e+01 -9.15421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50174e+04 -1.53982e+04 -1.26172e+05 3.12111e+04 -9.49611e+04 Temperature Pressure (bar) Constr. rmsd 2.98549e+02 -3.22798e+01 1.91755e-04 DD step 28412999 load imb.: force 19.0% Step Time Lambda 28413000 568260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07938e+03 1.21783e+04 2.60882e+01 5.19526e+01 -9.12181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45236e+04 -1.51320e+04 -1.25538e+05 3.12991e+04 -9.42389e+04 Temperature Pressure (bar) Constr. rmsd 2.99391e+02 5.88387e+01 2.08189e-04 DD step 28413499 load imb.: force 19.0% Step Time Lambda 28413500 568270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02191e+03 1.23411e+04 4.13700e+01 5.52569e+01 -9.13344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45228e+04 -1.53440e+04 -1.25742e+05 3.12614e+04 -9.44802e+04 Temperature Pressure (bar) Constr. rmsd 2.99031e+02 -7.08795e+01 1.92771e-04 DD step 28413999 load imb.: force 21.6% Step Time Lambda 28414000 568280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09756e+03 1.21816e+04 3.24474e+01 6.67563e+01 -9.11169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44896e+04 -1.51845e+04 -1.25413e+05 3.13994e+04 -9.40133e+04 Temperature Pressure (bar) Constr. rmsd 3.00350e+02 9.16276e+01 1.98194e-04 DD step 28414499 load imb.: force 20.6% Step Time Lambda 28414500 568290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20681e+03 1.22506e+04 3.19648e+01 6.10203e+01 -9.12398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51089e+04 -1.52851e+04 -1.26083e+05 3.13306e+04 -9.47528e+04 Temperature Pressure (bar) Constr. rmsd 2.99693e+02 3.03322e+01 1.96376e-04 DD step 28414999 load imb.: force 19.8% Step Time Lambda 28415000 568300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99535e+03 1.21738e+04 1.70990e+01 5.22525e+01 -9.12043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53229e+04 -1.53841e+04 -1.26673e+05 3.10136e+04 -9.56591e+04 Temperature Pressure (bar) Constr. rmsd 2.96660e+02 -4.57543e+01 1.98653e-04 DD step 28415499 load imb.: force 18.0% Step Time Lambda 28415500 568310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21944e+03 1.22483e+04 3.91677e+01 6.25114e+01 -9.06638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50002e+04 -1.52374e+04 -1.25332e+05 3.11623e+04 -9.41696e+04 Temperature Pressure (bar) Constr. rmsd 2.98083e+02 1.25645e+02 1.94232e-04 DD step 28415999 load imb.: force 18.0% Step Time Lambda 28416000 568320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18948e+03 1.21886e+04 1.85774e+01 6.18876e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45356e+04 -1.52490e+04 -1.25579e+05 3.16693e+04 -9.39102e+04 Temperature Pressure (bar) Constr. rmsd 3.02932e+02 -1.02172e+02 1.90578e-04 DD step 28416499 load imb.: force 21.6% Step Time Lambda 28416500 568330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22736e+03 1.23551e+04 3.30607e+01 7.18272e+01 -9.14199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47731e+04 -1.53659e+04 -1.25872e+05 3.14038e+04 -9.44677e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 5.31142e+00 1.98085e-04 DD step 28416999 load imb.: force 15.9% Step Time Lambda 28417000 568340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07252e+03 1.24774e+04 3.31365e+01 6.23931e+01 -9.04201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48734e+04 -1.53725e+04 -1.25021e+05 3.09838e+04 -9.40368e+04 Temperature Pressure (bar) Constr. rmsd 2.96375e+02 -3.96988e+00 1.87051e-04 DD step 28417499 load imb.: force 18.7% Step Time Lambda 28417500 568350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13483e+03 1.24479e+04 1.82617e+01 7.09282e+01 -9.10157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52811e+04 -1.52295e+04 -1.25854e+05 3.14903e+04 -9.43641e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 5.92825e+01 1.86175e-04 DD step 28417999 load imb.: force 18.4% Step Time Lambda 28418000 568360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14888e+03 1.20850e+04 1.74569e+01 4.64565e+01 -9.11958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48273e+04 -1.51790e+04 -1.25904e+05 3.16679e+04 -9.42364e+04 Temperature Pressure (bar) Constr. rmsd 3.02919e+02 -5.20923e+00 2.04485e-04 DD step 28418499 load imb.: force 20.0% Step Time Lambda 28418500 568370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15991e+03 1.21186e+04 4.23605e+01 5.09416e+01 -9.14741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48184e+04 -1.52046e+04 -1.26125e+05 3.16438e+04 -9.44816e+04 Temperature Pressure (bar) Constr. rmsd 3.02688e+02 1.07568e+01 1.99695e-04 DD step 28418999 load imb.: force 18.2% Step Time Lambda 28419000 568380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10045e+03 1.23858e+04 1.82410e+01 4.90752e+01 -9.07715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48553e+04 -1.52390e+04 -1.25312e+05 3.17191e+04 -9.35931e+04 Temperature Pressure (bar) Constr. rmsd 3.03409e+02 2.80133e+00 1.89763e-04 DD step 28419499 load imb.: force 18.1% Step Time Lambda 28419500 568390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95974e+03 1.25305e+04 3.25014e+01 6.16449e+01 -9.08682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52061e+04 -1.52625e+04 -1.25752e+05 3.18452e+04 -9.39073e+04 Temperature Pressure (bar) Constr. rmsd 3.04615e+02 2.19180e+01 2.02683e-04 DD step 28419999 load imb.: force 19.3% Step Time Lambda 28420000 568400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95275e+03 1.19902e+04 2.95557e+01 5.45372e+01 -9.09536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40545e+04 -1.49821e+04 -1.24963e+05 3.15210e+04 -9.34421e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 5.90821e+01 1.94072e-04 DD step 28420499 load imb.: force 19.5% Step Time Lambda 28420500 568410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01589e+03 1.22559e+04 1.71167e+01 5.21799e+01 -9.13140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48460e+04 -1.53063e+04 -1.26125e+05 3.12456e+04 -9.48797e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 -6.10757e+01 1.87916e-04 DD step 28420999 load imb.: force 20.0% Step Time Lambda 28421000 568420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03606e+03 1.20467e+04 1.95723e+01 6.72296e+01 -9.12957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41865e+04 -1.51148e+04 -1.25427e+05 3.09732e+04 -9.44543e+04 Temperature Pressure (bar) Constr. rmsd 2.96274e+02 -6.42595e+01 1.90805e-04 DD step 28421499 load imb.: force 18.3% Step Time Lambda 28421500 568430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09039e+03 1.22784e+04 2.21491e+01 5.85411e+01 -9.11684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45072e+04 -1.53329e+04 -1.25559e+05 3.14321e+04 -9.41269e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 -1.45434e+01 1.77712e-04 DD step 28421999 load imb.: force 19.0% Step Time Lambda 28422000 568440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93240e+03 1.22332e+04 3.65620e+01 5.67594e+01 -9.16639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47715e+04 -1.52517e+04 -1.26428e+05 3.16906e+04 -9.47375e+04 Temperature Pressure (bar) Constr. rmsd 3.03136e+02 3.34054e+01 2.03213e-04 DD step 28422499 load imb.: force 19.4% Step Time Lambda 28422500 568450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20408e+03 1.22256e+04 2.89542e+01 4.56715e+01 -9.11772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45925e+04 -1.51673e+04 -1.25433e+05 3.14995e+04 -9.39333e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 -2.62344e+01 1.97185e-04 DD step 28422999 load imb.: force 17.2% Step Time Lambda 28423000 568460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16982e+03 1.22769e+04 2.23147e+01 5.48033e+01 -9.15255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48752e+04 -1.53167e+04 -1.26194e+05 3.18255e+04 -9.43682e+04 Temperature Pressure (bar) Constr. rmsd 3.04426e+02 1.80943e+01 2.00964e-04 DD step 28423499 load imb.: force 17.0% Step Time Lambda 28423500 568470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17318e+03 1.21635e+04 4.33577e+01 8.85338e+01 -9.15388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46352e+04 -1.52532e+04 -1.25959e+05 3.14576e+04 -9.45009e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 7.00813e+01 1.85839e-04 DD step 28423999 load imb.: force 22.7% Step Time Lambda 28424000 568480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26431e+03 1.23693e+04 3.11217e+01 5.70960e+01 -9.13018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52487e+04 -1.54028e+04 -1.26231e+05 3.12281e+04 -9.50034e+04 Temperature Pressure (bar) Constr. rmsd 2.98712e+02 1.81997e+01 2.00425e-04 DD step 28424499 load imb.: force 20.7% Step Time Lambda 28424500 568490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02195e+03 1.24591e+04 3.84285e+01 5.60290e+01 -9.07267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53068e+04 -1.53548e+04 -1.25813e+05 3.15402e+04 -9.42725e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 3.20194e+01 2.06804e-04 DD step 28424999 load imb.: force 17.4% Step Time Lambda 28425000 568500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07538e+03 1.21643e+04 1.94337e+01 5.76962e+01 -9.08042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45412e+04 -1.52252e+04 -1.25254e+05 3.12680e+04 -9.39857e+04 Temperature Pressure (bar) Constr. rmsd 2.99094e+02 -1.70742e+01 1.88040e-04 DD step 28425499 load imb.: force 21.5% Step Time Lambda 28425500 568510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94653e+03 1.22080e+04 3.16536e+01 5.31844e+01 -9.11947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43938e+04 -1.51342e+04 -1.25483e+05 3.13975e+04 -9.40858e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 9.30099e+00 2.02773e-04 DD step 28425999 load imb.: force 18.8% Step Time Lambda 28426000 568520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92232e+03 1.21185e+04 3.10586e+01 7.46634e+01 -9.11175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45002e+04 -1.51607e+04 -1.25632e+05 3.17101e+04 -9.39218e+04 Temperature Pressure (bar) Constr. rmsd 3.03322e+02 -3.60218e+01 1.93354e-04 DD step 28426499 load imb.: force 17.3% Step Time Lambda 28426500 568530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91523e+03 1.24457e+04 4.18227e+01 8.92456e+01 -9.16866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49262e+04 -1.53094e+04 -1.26430e+05 3.11421e+04 -9.52883e+04 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 7.17451e+01 1.93913e-04 DD step 28426999 load imb.: force 21.1% Step Time Lambda 28427000 568540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17146e+03 1.21682e+04 1.55997e+01 6.54187e+01 -9.12208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48211e+04 -1.52383e+04 -1.25860e+05 3.12442e+04 -9.46154e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 -2.99372e+00 1.99314e-04 DD step 28427499 load imb.: force 16.9% Step Time Lambda 28427500 568550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08011e+03 1.23368e+04 1.99350e+01 6.41883e+01 -9.03861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49252e+04 -1.53129e+04 -1.25123e+05 3.09676e+04 -9.41555e+04 Temperature Pressure (bar) Constr. rmsd 2.96220e+02 -2.80755e+01 1.97001e-04 DD step 28427999 load imb.: force 20.4% Step Time Lambda 28428000 568560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83827e+03 1.21726e+04 3.88661e+01 7.50906e+01 -9.09853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43691e+04 -1.52187e+04 -1.25448e+05 3.18220e+04 -9.36264e+04 Temperature Pressure (bar) Constr. rmsd 3.04393e+02 -1.27472e+01 2.01700e-04 DD step 28428499 load imb.: force 19.3% Step Time Lambda 28428500 568570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06064e+03 1.23754e+04 2.09359e+01 6.57349e+01 -9.05510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48716e+04 -1.53284e+04 -1.25228e+05 3.11705e+04 -9.40579e+04 Temperature Pressure (bar) Constr. rmsd 2.98161e+02 -2.75202e+01 2.02137e-04 DD step 28428999 load imb.: force 17.0% Step Time Lambda 28429000 568580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07758e+03 1.21345e+04 2.33003e+01 4.08143e+01 -9.10766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44479e+04 -1.52647e+04 -1.25513e+05 3.14851e+04 -9.40280e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 -3.84262e+01 1.88866e-04 DD step 28429499 load imb.: force 19.6% Step Time Lambda 28429500 568590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18351e+03 1.24458e+04 4.14312e+01 6.42861e+01 -9.10924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53630e+04 -1.54467e+04 -1.26167e+05 3.15067e+04 -9.46604e+04 Temperature Pressure (bar) Constr. rmsd 3.01377e+02 2.42417e+01 1.94776e-04 DD step 28429999 load imb.: force 16.7% Step Time Lambda 28430000 568600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03433e+03 1.24072e+04 2.51559e+01 8.97813e+01 -9.10778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48381e+04 -1.53930e+04 -1.25752e+05 3.16092e+04 -9.41433e+04 Temperature Pressure (bar) Constr. rmsd 3.02358e+02 -7.33394e+01 1.98396e-04 DD step 28430499 load imb.: force 20.3% Step Time Lambda 28430500 568610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09184e+03 1.20250e+04 3.51917e+01 5.68051e+01 -9.13830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43821e+04 -1.51639e+04 -1.25720e+05 3.16140e+04 -9.41061e+04 Temperature Pressure (bar) Constr. rmsd 3.02404e+02 -4.12721e+01 1.94743e-04 DD step 28430999 load imb.: force 20.1% Step Time Lambda 28431000 568620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17187e+03 1.21695e+04 3.98762e+01 7.69457e+01 -9.09750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.53722e+04 -1.25345e+05 3.14366e+04 -9.39086e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 -1.06216e+01 2.05602e-04 DD step 28431499 load imb.: force 18.6% Step Time Lambda 28431500 568630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91239e+03 1.22794e+04 2.40484e+01 4.86643e+01 -9.05003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51286e+04 -1.52651e+04 -1.25629e+05 3.12463e+04 -9.43832e+04 Temperature Pressure (bar) Constr. rmsd 2.98886e+02 7.03097e+01 1.86989e-04 DD step 28431999 load imb.: force 16.9% Step Time Lambda 28432000 568640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04093e+03 1.22618e+04 3.50898e+01 5.26028e+01 -9.07648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48464e+04 -1.52822e+04 -1.25503e+05 3.16331e+04 -9.38700e+04 Temperature Pressure (bar) Constr. rmsd 3.02586e+02 2.75283e+01 2.01184e-04 DD step 28432499 load imb.: force 19.8% Step Time Lambda 28432500 568650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02676e+03 1.20507e+04 2.05600e+01 8.43985e+01 -9.06570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48731e+04 -1.51515e+04 -1.25499e+05 3.12223e+04 -9.42769e+04 Temperature Pressure (bar) Constr. rmsd 2.98657e+02 7.83276e+01 1.92760e-04 DD step 28432999 load imb.: force 19.4% Step Time Lambda 28433000 568660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14231e+03 1.24509e+04 2.30328e+01 5.83947e+01 -9.08406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52266e+04 -1.54266e+04 -1.25819e+05 3.10607e+04 -9.47584e+04 Temperature Pressure (bar) Constr. rmsd 2.97111e+02 -8.30643e+00 2.00154e-04 DD step 28433499 load imb.: force 19.1% Step Time Lambda 28433500 568670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26889e+03 1.21900e+04 3.58323e+01 5.04251e+01 -9.11945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46148e+04 -1.51935e+04 -1.25458e+05 3.15196e+04 -9.39380e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 -1.85061e+01 1.90428e-04 DD step 28433999 load imb.: force 19.7% Step Time Lambda 28434000 568680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00379e+03 1.21591e+04 2.66025e+01 6.03178e+01 -9.12747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46467e+04 -1.53775e+04 -1.26049e+05 3.11991e+04 -9.48500e+04 Temperature Pressure (bar) Constr. rmsd 2.98434e+02 7.46315e+01 2.02213e-04 DD step 28434499 load imb.: force 21.2% Step Time Lambda 28434500 568690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09716e+03 1.23359e+04 3.42390e+01 5.52749e+01 -9.10679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50203e+04 -1.53015e+04 -1.25867e+05 3.12331e+04 -9.46340e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 3.52944e+01 1.99727e-04 DD step 28434999 load imb.: force 20.1% Step Time Lambda 28435000 568700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03474e+03 1.21603e+04 2.84680e+01 4.03526e+01 -9.05064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51669e+04 -1.53356e+04 -1.25745e+05 3.12136e+04 -9.45315e+04 Temperature Pressure (bar) Constr. rmsd 2.98573e+02 3.01697e+01 1.97661e-04 DD step 28435499 load imb.: force 19.6% Step Time Lambda 28435500 568710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13510e+03 1.23970e+04 2.97576e+01 7.02871e+01 -9.10992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46004e+04 -1.53474e+04 -1.25415e+05 3.15682e+04 -9.38465e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 -2.60182e+01 2.01357e-04 DD step 28435999 load imb.: force 21.9% Step Time Lambda 28436000 568720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21673e+03 1.20665e+04 2.69702e+01 5.44769e+01 -9.11684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38533e+04 -1.51680e+04 -1.24825e+05 3.15738e+04 -9.32513e+04 Temperature Pressure (bar) Constr. rmsd 3.02019e+02 -1.34365e+02 1.94058e-04 DD step 28436499 load imb.: force 16.5% Step Time Lambda 28436500 568730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26574e+03 1.22824e+04 2.98862e+01 7.29300e+01 -9.06116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46848e+04 -1.53301e+04 -1.24976e+05 3.17368e+04 -9.32389e+04 Temperature Pressure (bar) Constr. rmsd 3.03578e+02 1.05625e+02 2.00705e-04 DD step 28436999 load imb.: force 18.5% Step Time Lambda 28437000 568740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07601e+03 1.19929e+04 3.52102e+01 7.68202e+01 -9.12873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44360e+04 -1.51713e+04 -1.25714e+05 3.18202e+04 -9.38935e+04 Temperature Pressure (bar) Constr. rmsd 3.04376e+02 8.93581e+01 1.98659e-04 DD step 28437499 load imb.: force 17.6% Step Time Lambda 28437500 568750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98304e+03 1.23779e+04 3.57978e+01 4.85010e+01 -9.05815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52365e+04 -1.51171e+04 -1.25490e+05 3.14540e+04 -9.40358e+04 Temperature Pressure (bar) Constr. rmsd 3.00873e+02 6.18007e+01 2.06031e-04 DD step 28437999 load imb.: force 20.7% Step Time Lambda 28438000 568760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04128e+03 1.23297e+04 2.97857e+01 5.00063e+01 -9.17086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48515e+04 -1.54627e+04 -1.26572e+05 3.10972e+04 -9.54749e+04 Temperature Pressure (bar) Constr. rmsd 2.97460e+02 -5.71436e+01 1.83262e-04 DD step 28438499 load imb.: force 18.6% Step Time Lambda 28438500 568770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04450e+03 1.23958e+04 2.54431e+01 5.79920e+01 -9.10652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50560e+04 -1.51649e+04 -1.25762e+05 3.10407e+04 -9.47216e+04 Temperature Pressure (bar) Constr. rmsd 2.96919e+02 4.70498e+01 1.94229e-04 DD step 28438999 load imb.: force 18.7% Step Time Lambda 28439000 568780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21049e+03 1.19888e+04 2.85008e+01 6.27971e+01 -9.11994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47351e+04 -1.51491e+04 -1.25793e+05 3.13152e+04 -9.44779e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 1.47191e+02 1.97073e-04 DD step 28439499 load imb.: force 18.0% Step Time Lambda 28439500 568790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13265e+03 1.21931e+04 3.66803e+01 6.16875e+01 -9.10092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46768e+04 -1.53319e+04 -1.25594e+05 3.12927e+04 -9.43010e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 -3.15231e+01 1.97961e-04 DD step 28439999 load imb.: force 17.5% Step Time Lambda 28440000 568800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13869e+03 1.22486e+04 2.62412e+01 6.79296e+01 -9.16071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44037e+04 -1.52003e+04 -1.25730e+05 3.15012e+04 -9.42285e+04 Temperature Pressure (bar) Constr. rmsd 3.01324e+02 -4.20440e+01 2.06630e-04 DD step 28440499 load imb.: force 17.1% Step Time Lambda 28440500 568810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14189e+03 1.22964e+04 2.73863e+01 4.96328e+01 -9.12096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44826e+04 -1.51384e+04 -1.25315e+05 3.17167e+04 -9.35986e+04 Temperature Pressure (bar) Constr. rmsd 3.03386e+02 -8.60702e+00 2.00687e-04 DD step 28440999 load imb.: force 20.6% Step Time Lambda 28441000 568820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13587e+03 1.22851e+04 3.21260e+01 6.47509e+01 -9.09983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48233e+04 -1.51480e+04 -1.25452e+05 3.12787e+04 -9.41731e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 -3.44081e-01 1.89232e-04 DD step 28441499 load imb.: force 19.8% Step Time Lambda 28441500 568830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02600e+03 1.23123e+04 3.58889e+01 7.70779e+01 -9.09754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49256e+04 -1.52846e+04 -1.25734e+05 3.10171e+04 -9.47173e+04 Temperature Pressure (bar) Constr. rmsd 2.96693e+02 2.84142e+01 2.04674e-04 DD step 28441999 load imb.: force 18.8% Step Time Lambda 28442000 568840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16890e+03 1.22534e+04 3.87260e+01 6.14913e+01 -9.03876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56449e+04 -1.52960e+04 -1.25806e+05 3.16031e+04 -9.42029e+04 Temperature Pressure (bar) Constr. rmsd 3.02299e+02 8.76710e+01 1.92792e-04 DD step 28442499 load imb.: force 17.7% Step Time Lambda 28442500 568850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06257e+03 1.22408e+04 3.14260e+01 5.89923e+01 -9.10435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48089e+04 -1.51690e+04 -1.25628e+05 3.12056e+04 -9.44221e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 1.08471e+02 2.01853e-04 DD step 28442999 load imb.: force 18.3% Step Time Lambda 28443000 568860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09685e+03 1.22561e+04 3.46737e+01 6.65407e+01 -9.12916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43622e+04 -1.51884e+04 -1.25388e+05 3.11492e+04 -9.42389e+04 Temperature Pressure (bar) Constr. rmsd 2.97957e+02 -4.15443e+01 1.84907e-04 DD step 28443499 load imb.: force 18.1% Step Time Lambda 28443500 568870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94341e+03 1.23099e+04 2.58627e+01 6.10789e+01 -9.15122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48393e+04 -1.52428e+04 -1.26254e+05 3.12047e+04 -9.50494e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 -2.58850e+01 1.94543e-04 DD step 28443999 load imb.: force 18.1% Step Time Lambda 28444000 568880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07368e+03 1.22360e+04 2.14392e+01 5.41225e+01 -9.07355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54170e+04 -1.50947e+04 -1.25862e+05 3.14386e+04 -9.44234e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 5.59180e+01 2.03137e-04 DD step 28444499 load imb.: force 18.8% Step Time Lambda 28444500 568890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03688e+03 1.21520e+04 2.26405e+01 4.75001e+01 -9.11959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49338e+04 -1.52151e+04 -1.26086e+05 3.13220e+04 -9.47638e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 -2.86567e+01 2.12127e-04 DD step 28444999 load imb.: force 21.3% Step Time Lambda 28445000 568900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17895e+03 1.23568e+04 2.16682e+01 6.79161e+01 -9.07992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47332e+04 -1.52787e+04 -1.25186e+05 3.16834e+04 -9.35024e+04 Temperature Pressure (bar) Constr. rmsd 3.03067e+02 7.12398e+01 1.98434e-04 DD step 28445499 load imb.: force 17.3% Step Time Lambda 28445500 568910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16697e+03 1.22825e+04 2.52111e+01 5.75598e+01 -9.12355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44096e+04 -1.52287e+04 -1.25342e+05 3.19204e+04 -9.34211e+04 Temperature Pressure (bar) Constr. rmsd 3.05334e+02 -8.52730e+01 2.03752e-04 DD step 28445999 load imb.: force 20.3% Step Time Lambda 28446000 568920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02503e+03 1.20962e+04 3.54264e+01 7.82506e+01 -9.08037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42197e+04 -1.50772e+04 -1.24866e+05 3.15637e+04 -9.33020e+04 Temperature Pressure (bar) Constr. rmsd 3.01922e+02 -1.48457e+01 2.03556e-04 DD step 28446499 load imb.: force 17.4% Step Time Lambda 28446500 568930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06966e+03 1.21907e+04 2.96361e+01 6.83116e+01 -9.14876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44738e+04 -1.51026e+04 -1.25706e+05 3.14978e+04 -9.42079e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 -3.46507e+01 2.03235e-04 DD step 28446999 load imb.: force 20.0% Step Time Lambda 28447000 568940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01393e+03 1.21346e+04 2.88547e+01 8.02611e+01 -9.11723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46653e+04 -1.51523e+04 -1.25732e+05 3.12503e+04 -9.44819e+04 Temperature Pressure (bar) Constr. rmsd 2.98925e+02 -2.42543e+01 2.09284e-04 DD step 28447499 load imb.: force 21.2% Step Time Lambda 28447500 568950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09076e+03 1.24966e+04 3.53055e+01 7.37749e+01 -9.04655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60657e+04 -1.53882e+04 -1.26223e+05 3.17239e+04 -9.44991e+04 Temperature Pressure (bar) Constr. rmsd 3.03454e+02 -5.70563e+01 2.12504e-04 DD step 28447999 load imb.: force 16.4% Step Time Lambda 28448000 568960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22873e+03 1.22671e+04 3.04937e+01 5.49995e+01 -9.09164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48107e+04 -1.52602e+04 -1.25406e+05 3.14533e+04 -9.39527e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 -1.66799e+00 1.96928e-04 DD step 28448499 load imb.: force 19.2% Step Time Lambda 28448500 568970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20029e+03 1.22692e+04 3.72762e+01 6.01702e+01 -9.13457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44003e+04 -1.53628e+04 -1.25542e+05 3.15541e+04 -9.39878e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 -4.07335e+01 1.98142e-04 DD step 28448999 load imb.: force 22.1% Step Time Lambda 28449000 568980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07865e+03 1.22632e+04 2.73523e+01 7.61244e+01 -9.12178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46074e+04 -1.52061e+04 -1.25586e+05 3.17887e+04 -9.37972e+04 Temperature Pressure (bar) Constr. rmsd 3.04075e+02 3.98814e+01 2.11363e-04 DD step 28449499 load imb.: force 17.5% Step Time Lambda 28449500 568990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10766e+03 1.21541e+04 2.82729e+01 6.17356e+01 -9.06190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47628e+04 -1.53002e+04 -1.25330e+05 3.13512e+04 -9.39790e+04 Temperature Pressure (bar) Constr. rmsd 2.99890e+02 -6.20125e+01 1.98137e-04 DD step 28449999 load imb.: force 19.2% Step Time Lambda 28450000 569000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88273e+03 1.22695e+04 3.02053e+01 5.79974e+01 -9.10600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46025e+04 -1.51748e+04 -1.25597e+05 3.13024e+04 -9.42945e+04 Temperature Pressure (bar) Constr. rmsd 2.99423e+02 9.66420e+00 2.09511e-04 DD step 28450499 load imb.: force 22.3% Step Time Lambda 28450500 569010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27213e+03 1.23108e+04 2.28306e+01 6.06307e+01 -9.14866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45126e+04 -1.53157e+04 -1.25648e+05 3.16571e+04 -9.39913e+04 Temperature Pressure (bar) Constr. rmsd 3.02816e+02 -2.23566e+00 1.99002e-04 DD step 28450999 load imb.: force 23.0% Step Time Lambda 28451000 569020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99996e+03 1.20249e+04 4.21773e+01 6.01032e+01 -9.10734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42312e+04 -1.51346e+04 -1.25312e+05 3.10702e+04 -9.42419e+04 Temperature Pressure (bar) Constr. rmsd 2.97202e+02 -8.64547e+01 1.99027e-04 DD step 28451499 load imb.: force 20.8% Step Time Lambda 28451500 569030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14163e+03 1.25102e+04 2.14450e+01 6.89504e+01 -9.08416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56785e+04 -1.53186e+04 -1.26096e+05 3.13939e+04 -9.47026e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 7.26303e+01 1.97753e-04 DD step 28451999 load imb.: force 16.7% Step Time Lambda 28452000 569040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01408e+03 1.22276e+04 2.82664e+01 5.73983e+01 -9.13896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49909e+04 -1.52825e+04 -1.26336e+05 3.11084e+04 -9.52272e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 3.98948e+00 2.03275e-04 DD step 28452499 load imb.: force 18.2% Step Time Lambda 28452500 569050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08068e+03 1.21545e+04 3.88034e+01 8.30105e+01 -9.12388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44300e+04 -1.52816e+04 -1.25593e+05 3.14619e+04 -9.41316e+04 Temperature Pressure (bar) Constr. rmsd 3.00948e+02 -4.05327e+01 1.93783e-04 DD step 28452999 load imb.: force 18.5% Step Time Lambda 28453000 569060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02274e+03 1.24300e+04 3.33540e+01 8.04491e+01 -9.14126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49180e+04 -1.53341e+04 -1.26098e+05 3.17317e+04 -9.43664e+04 Temperature Pressure (bar) Constr. rmsd 3.03529e+02 -3.64319e+01 2.06095e-04 DD step 28453499 load imb.: force 22.1% Step Time Lambda 28453500 569070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06113e+03 1.21413e+04 2.94577e+01 7.45416e+01 -9.13766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46040e+04 -1.50967e+04 -1.25771e+05 3.09637e+04 -9.48072e+04 Temperature Pressure (bar) Constr. rmsd 2.96183e+02 -7.55835e+01 1.94347e-04 DD step 28453999 load imb.: force 18.9% Step Time Lambda 28454000 569080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29035e+03 1.21131e+04 2.17597e+01 5.37575e+01 -9.17378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46619e+04 -1.52966e+04 -1.26217e+05 3.12475e+04 -9.49699e+04 Temperature Pressure (bar) Constr. rmsd 2.98897e+02 -3.66323e+01 2.14033e-04 DD step 28454499 load imb.: force 18.4% Step Time Lambda 28454500 569090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25678e+03 1.23845e+04 2.74889e+01 3.43202e+01 -9.09701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49681e+04 -1.52876e+04 -1.25523e+05 3.12176e+04 -9.43052e+04 Temperature Pressure (bar) Constr. rmsd 2.98611e+02 -4.98741e+01 1.94345e-04 DD step 28454999 load imb.: force 18.5% Step Time Lambda 28455000 569100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21091e+03 1.21381e+04 2.56428e+01 7.84924e+01 -9.11305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45984e+04 -1.52169e+04 -1.25493e+05 3.15698e+04 -9.39228e+04 Temperature Pressure (bar) Constr. rmsd 3.01981e+02 1.87719e+01 1.90291e-04 DD step 28455499 load imb.: force 19.6% Step Time Lambda 28455500 569110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20546e+03 1.23672e+04 3.49587e+01 5.57300e+01 -9.17619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42411e+04 -1.52697e+04 -1.25609e+05 3.17144e+04 -9.38950e+04 Temperature Pressure (bar) Constr. rmsd 3.03364e+02 -3.90453e+01 1.93896e-04 DD step 28455999 load imb.: force 20.6% Step Time Lambda 28456000 569120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07742e+03 1.20405e+04 1.79233e+01 5.66833e+01 -9.07009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42164e+04 -1.51770e+04 -1.24902e+05 3.12623e+04 -9.36395e+04 Temperature Pressure (bar) Constr. rmsd 2.99039e+02 -4.58262e+00 2.03804e-04 DD step 28456499 load imb.: force 20.7% Step Time Lambda 28456500 569130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93028e+03 1.22364e+04 3.38552e+01 5.55145e+01 -9.11343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46327e+04 -1.52473e+04 -1.25758e+05 3.19738e+04 -9.37845e+04 Temperature Pressure (bar) Constr. rmsd 3.05845e+02 6.65636e+00 2.06450e-04 DD step 28456999 load imb.: force 18.6% Step Time Lambda 28457000 569140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25348e+03 1.21942e+04 3.84481e+01 7.79645e+01 -9.13529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45612e+04 -1.52010e+04 -1.25551e+05 3.15616e+04 -9.39895e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 8.41071e+01 1.90705e-04 DD step 28457499 load imb.: force 18.5% Step Time Lambda 28457500 569150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26938e+03 1.22008e+04 3.37310e+01 9.90530e+01 -9.14670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50660e+04 -1.53702e+04 -1.26300e+05 3.15014e+04 -9.47989e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 -2.87253e+01 1.95993e-04 DD step 28457999 load imb.: force 19.6% Step Time Lambda 28458000 569160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97036e+03 1.21667e+04 1.95201e+01 6.30530e+01 -9.10822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42609e+04 -1.52544e+04 -1.25378e+05 3.11783e+04 -9.41996e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 -6.55196e+01 2.01765e-04 DD step 28458499 load imb.: force 17.8% Step Time Lambda 28458500 569170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14973e+03 1.19738e+04 3.23201e+01 7.73422e+01 -9.16008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40361e+04 -1.52441e+04 -1.25648e+05 3.13348e+04 -9.43129e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 2.99045e+01 2.00631e-04 DD step 28458999 load imb.: force 19.4% Step Time Lambda 28459000 569180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12283e+03 1.23011e+04 2.23471e+01 5.37474e+01 -9.16051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50589e+04 -1.52995e+04 -1.26463e+05 3.14701e+04 -9.49933e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 1.65472e+01 2.00450e-04 DD step 28459499 load imb.: force 20.7% Step Time Lambda 28459500 569190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07837e+03 1.22460e+04 2.54017e+01 7.93009e+01 -9.19192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40179e+04 -1.51817e+04 -1.25690e+05 3.15362e+04 -9.41535e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 -1.63879e+01 1.98445e-04 DD step 28459999 load imb.: force 17.9% Step Time Lambda 28460000 569200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21722e+03 1.22324e+04 2.03289e+01 4.84613e+01 -9.15056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46675e+04 -1.52820e+04 -1.25937e+05 3.10555e+04 -9.48812e+04 Temperature Pressure (bar) Constr. rmsd 2.97061e+02 1.60591e+01 1.98290e-04 DD step 28460499 load imb.: force 19.0% Step Time Lambda 28460500 569210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01950e+03 1.23754e+04 1.95705e+01 6.92174e+01 -9.12805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48666e+04 -1.53469e+04 -1.26010e+05 3.10484e+04 -9.49620e+04 Temperature Pressure (bar) Constr. rmsd 2.96993e+02 -2.28229e+01 1.98408e-04 DD step 28460999 load imb.: force 17.0% Step Time Lambda 28461000 569220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15774e+03 1.22138e+04 2.43529e+01 8.39799e+01 -9.12463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41398e+04 -1.52361e+04 -1.25142e+05 3.11523e+04 -9.39900e+04 Temperature Pressure (bar) Constr. rmsd 2.97987e+02 2.11708e+00 1.85257e-04 DD step 28461499 load imb.: force 18.0% Step Time Lambda 28461500 569230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35370e+03 1.18209e+04 4.81613e+01 6.81524e+01 -9.11561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43123e+04 -1.53247e+04 -1.25502e+05 3.10642e+04 -9.44379e+04 Temperature Pressure (bar) Constr. rmsd 2.97144e+02 1.20375e+02 1.93305e-04 DD step 28461999 load imb.: force 21.5% Step Time Lambda 28462000 569240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05549e+03 1.21237e+04 2.65382e+01 9.41099e+01 -9.02874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52565e+04 -1.52888e+04 -1.25533e+05 3.10247e+04 -9.45082e+04 Temperature Pressure (bar) Constr. rmsd 2.96766e+02 6.44226e+01 1.95793e-04 DD step 28462499 load imb.: force 19.4% Step Time Lambda 28462500 569250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03976e+03 1.21090e+04 4.73108e+01 6.27911e+01 -9.11427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44728e+04 -1.52207e+04 -1.25577e+05 3.12849e+04 -9.42924e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 3.34936e+01 1.93118e-04 DD step 28462999 load imb.: force 18.9% Step Time Lambda 28463000 569260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08484e+03 1.20901e+04 3.10073e+01 6.91169e+01 -9.14508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42132e+04 -1.51519e+04 -1.25541e+05 3.09610e+04 -9.45798e+04 Temperature Pressure (bar) Constr. rmsd 2.96157e+02 1.11418e+02 2.06082e-04 DD step 28463499 load imb.: force 16.2% Step Time Lambda 28463500 569270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95108e+03 1.23331e+04 4.15126e+01 6.56146e+01 -9.12063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48245e+04 -1.52679e+04 -1.25907e+05 3.11893e+04 -9.47181e+04 Temperature Pressure (bar) Constr. rmsd 2.98341e+02 8.17737e+01 1.90489e-04 DD step 28463999 load imb.: force 17.3% Step Time Lambda 28464000 569280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27096e+03 1.21271e+04 3.95032e+01 6.80993e+01 -9.09222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51159e+04 -1.52653e+04 -1.25798e+05 3.12312e+04 -9.45665e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -3.69432e+01 1.88876e-04 DD step 28464499 load imb.: force 18.6% Step Time Lambda 28464500 569290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06235e+03 1.23725e+04 2.85304e+01 6.94068e+01 -9.12552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53149e+04 -1.53330e+04 -1.26370e+05 3.13514e+04 -9.50189e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 2.09752e+01 1.85165e-04 DD step 28464999 load imb.: force 19.6% Step Time Lambda 28465000 569300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22064e+03 1.25497e+04 3.00638e+01 4.88792e+01 -9.07201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58813e+04 -1.55379e+04 -1.26290e+05 3.09138e+04 -9.53762e+04 Temperature Pressure (bar) Constr. rmsd 2.95705e+02 -4.50624e+01 1.87371e-04 DD step 28465499 load imb.: force 20.4% Step Time Lambda 28465500 569310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11919e+03 1.23876e+04 3.24890e+01 6.74927e+01 -9.11899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49891e+04 -1.52330e+04 -1.25805e+05 3.14149e+04 -9.43903e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 6.67805e+01 1.99361e-04 DD step 28465999 load imb.: force 20.7% Step Time Lambda 28466000 569320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05976e+03 1.21449e+04 1.82688e+01 8.54233e+01 -9.09760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45102e+04 -1.52615e+04 -1.25439e+05 3.12570e+04 -9.41823e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 -1.15195e+01 1.87286e-04 DD step 28466499 load imb.: force 18.2% Step Time Lambda 28466500 569330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00696e+03 1.22913e+04 4.65449e+01 6.77312e+01 -9.12106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42659e+04 -1.50701e+04 -1.25134e+05 3.20395e+04 -9.30946e+04 Temperature Pressure (bar) Constr. rmsd 3.06473e+02 -4.81775e+01 2.08801e-04 DD step 28466999 load imb.: force 18.8% Step Time Lambda 28467000 569340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94520e+03 1.20577e+04 3.59685e+01 6.93325e+01 -9.10358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42701e+04 -1.50925e+04 -1.25290e+05 3.11503e+04 -9.41399e+04 Temperature Pressure (bar) Constr. rmsd 2.97968e+02 -1.73893e+00 1.99798e-04 DD step 28467499 load imb.: force 19.6% Step Time Lambda 28467500 569350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14211e+03 1.21613e+04 4.62067e+01 6.27031e+01 -9.14574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45903e+04 -1.52691e+04 -1.25905e+05 3.12380e+04 -9.46665e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 -4.96918e+01 1.94059e-04 DD step 28467999 load imb.: force 17.7% Step Time Lambda 28468000 569360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13816e+03 1.25635e+04 2.51367e+01 7.87173e+01 -9.10613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50632e+04 -1.54659e+04 -1.25785e+05 3.13536e+04 -9.44312e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 -9.27786e+01 1.97495e-04 DD step 28468499 load imb.: force 19.3% Step Time Lambda 28468500 569370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17827e+03 1.21783e+04 2.57160e+01 7.60382e+01 -9.16771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45337e+04 -1.53694e+04 -1.26122e+05 3.13879e+04 -9.47340e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 1.79583e+01 1.90782e-04 DD step 28468999 load imb.: force 19.2% Step Time Lambda 28469000 569380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13623e+03 1.24123e+04 3.09708e+01 6.59339e+01 -9.12634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48611e+04 -1.53247e+04 -1.25804e+05 3.16690e+04 -9.41348e+04 Temperature Pressure (bar) Constr. rmsd 3.02930e+02 -5.46899e+01 1.91442e-04 DD step 28469499 load imb.: force 17.7% Step Time Lambda 28469500 569390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04459e+03 1.26711e+04 3.39470e+01 6.30527e+01 -9.12691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50069e+04 -1.54646e+04 -1.25928e+05 3.15737e+04 -9.43543e+04 Temperature Pressure (bar) Constr. rmsd 3.02018e+02 -6.07180e+01 1.91471e-04 DD step 28469999 load imb.: force 22.7% Step Time Lambda 28470000 569400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92909e+03 1.23333e+04 3.86584e+01 7.10731e+01 -9.15625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48951e+04 -1.51953e+04 -1.26281e+05 3.15785e+04 -9.47023e+04 Temperature Pressure (bar) Constr. rmsd 3.02064e+02 1.03300e+02 1.96584e-04 DD step 28470499 load imb.: force 19.2% Step Time Lambda 28470500 569410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02553e+03 1.23744e+04 4.20258e+01 6.94089e+01 -9.12953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49350e+04 -1.52973e+04 -1.26016e+05 3.12928e+04 -9.47234e+04 Temperature Pressure (bar) Constr. rmsd 2.99331e+02 -5.47422e+01 2.03902e-04 DD step 28470999 load imb.: force 20.6% Step Time Lambda 28471000 569420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91127e+03 1.22613e+04 2.03017e+01 9.06474e+01 -9.10635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44218e+04 -1.52993e+04 -1.25501e+05 3.13818e+04 -9.41193e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 -5.99044e+00 1.88577e-04 DD step 28471499 load imb.: force 18.1% Step Time Lambda 28471500 569430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14335e+03 1.23222e+04 2.22610e+01 5.62990e+01 -9.09827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50388e+04 -1.52268e+04 -1.25704e+05 3.11600e+04 -9.45442e+04 Temperature Pressure (bar) Constr. rmsd 2.98060e+02 -4.06083e+01 1.93757e-04 DD step 28471999 load imb.: force 17.2% Step Time Lambda 28472000 569440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05471e+03 1.20548e+04 2.82790e+01 4.88321e+01 -9.06472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45253e+04 -1.51713e+04 -1.25157e+05 3.13461e+04 -9.38110e+04 Temperature Pressure (bar) Constr. rmsd 2.99840e+02 -2.52809e+01 1.91324e-04 DD step 28472499 load imb.: force 18.5% Step Time Lambda 28472500 569450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96871e+03 1.22353e+04 3.41080e+01 5.28923e+01 -9.11396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49475e+04 -1.52815e+04 -1.26078e+05 3.18372e+04 -9.42404e+04 Temperature Pressure (bar) Constr. rmsd 3.04538e+02 -3.14421e+00 1.99976e-04 DD step 28472999 load imb.: force 20.3% Step Time Lambda 28473000 569460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21095e+03 1.22177e+04 3.81952e+01 8.65273e+01 -9.07619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48466e+04 -1.52648e+04 -1.25320e+05 3.14888e+04 -9.38311e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -7.76362e+00 2.00146e-04 DD step 28473499 load imb.: force 21.0% Step Time Lambda 28473500 569470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97199e+03 1.22315e+04 3.72634e+01 6.59137e+01 -9.09419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49847e+04 -1.51912e+04 -1.25811e+05 3.11764e+04 -9.46348e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 1.74993e+01 1.86420e-04 DD step 28473999 load imb.: force 17.8% Step Time Lambda 28474000 569480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15798e+03 1.20328e+04 3.41126e+01 7.18022e+01 -9.09003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46196e+04 -1.52346e+04 -1.25458e+05 3.13565e+04 -9.41012e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 3.54737e+01 2.03149e-04 DD step 28474499 load imb.: force 20.7% Step Time Lambda 28474500 569490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11223e+03 1.24098e+04 3.40484e+01 6.68472e+01 -9.06529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50095e+04 -1.54406e+04 -1.25480e+05 3.13764e+04 -9.41036e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 -7.03646e+01 2.01278e-04 DD step 28474999 load imb.: force 17.7% Step Time Lambda 28475000 569500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05499e+03 1.25746e+04 2.90494e+01 4.58888e+01 -9.09489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58038e+04 -1.53333e+04 -1.26381e+05 3.18192e+04 -9.45621e+04 Temperature Pressure (bar) Constr. rmsd 3.04366e+02 -3.81726e+01 2.02753e-04 DD step 28475499 load imb.: force 18.2% Step Time Lambda 28475500 569510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97082e+03 1.24560e+04 3.70032e+01 7.07676e+01 -9.13674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50628e+04 -1.53042e+04 -1.26200e+05 3.13394e+04 -9.48605e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 -1.72484e+01 1.94860e-04 DD step 28475999 load imb.: force 20.9% Step Time Lambda 28476000 569520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96220e+03 1.22392e+04 3.45002e+01 7.41321e+01 -9.10910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51152e+04 -1.52228e+04 -1.26119e+05 3.15416e+04 -9.45773e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 -3.42157e+01 1.94956e-04 DD step 28476499 load imb.: force 21.1% Step Time Lambda 28476500 569530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09794e+03 1.22669e+04 3.13791e+01 5.75841e+01 -9.11560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43679e+04 -1.51374e+04 -1.25207e+05 3.13792e+04 -9.38283e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 9.18348e+00 1.92992e-04 DD step 28476999 load imb.: force 20.9% Step Time Lambda 28477000 569540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99517e+03 1.23990e+04 2.36882e+01 6.37680e+01 -9.04922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49092e+04 -1.53631e+04 -1.25283e+05 3.17515e+04 -9.35313e+04 Temperature Pressure (bar) Constr. rmsd 3.03719e+02 -4.88817e+01 2.00324e-04 DD step 28477499 load imb.: force 19.8% Step Time Lambda 28477500 569550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89126e+03 1.22942e+04 2.38894e+01 5.23794e+01 -9.14392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43948e+04 -1.51580e+04 -1.25730e+05 3.11950e+04 -9.45352e+04 Temperature Pressure (bar) Constr. rmsd 2.98395e+02 1.06180e+02 1.89628e-04 DD step 28477999 load imb.: force 18.7% Step Time Lambda 28478000 569560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09074e+03 1.22518e+04 2.99629e+01 5.39061e+01 -9.10825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49899e+04 -1.52397e+04 -1.25886e+05 3.13943e+04 -9.44914e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 9.72703e+01 1.98045e-04 DD step 28478499 load imb.: force 19.5% Step Time Lambda 28478500 569570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09995e+03 1.22479e+04 2.94714e+01 6.07330e+01 -9.09891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44749e+04 -1.52743e+04 -1.25300e+05 3.15823e+04 -9.37179e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 -4.15126e+01 1.88927e-04 DD step 28478999 load imb.: force 20.3% Step Time Lambda 28479000 569580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03532e+03 1.23966e+04 2.07622e+01 7.30587e+01 -9.13844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46734e+04 -1.53479e+04 -1.25880e+05 3.13299e+04 -9.45501e+04 Temperature Pressure (bar) Constr. rmsd 2.99685e+02 -9.75621e+01 2.03778e-04 DD step 28479499 load imb.: force 20.2% Step Time Lambda 28479500 569590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13640e+03 1.24671e+04 4.45385e+01 6.92199e+01 -9.14172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52967e+04 -1.53630e+04 -1.26360e+05 3.12763e+04 -9.50833e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 6.81195e+00 1.92869e-04 DD step 28479999 load imb.: force 19.4% Step Time Lambda 28480000 569600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99983e+03 1.22481e+04 3.22344e+01 6.30166e+01 -9.08544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47269e+04 -1.51440e+04 -1.25382e+05 3.15444e+04 -9.38379e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 2.25509e+00 1.92467e-04 DD step 28480499 load imb.: force 18.0% Step Time Lambda 28480500 569610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06648e+03 1.22765e+04 2.38477e+01 5.14323e+01 -9.12931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51886e+04 -1.52519e+04 -1.26315e+05 3.15620e+04 -9.47533e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 -3.87582e+01 1.94200e-04 DD step 28480999 load imb.: force 17.2% Step Time Lambda 28481000 569620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95863e+03 1.22317e+04 3.92405e+01 5.48218e+01 -9.09585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47668e+04 -1.52968e+04 -1.25738e+05 3.11547e+04 -9.45830e+04 Temperature Pressure (bar) Constr. rmsd 2.98010e+02 -6.74472e+00 1.99247e-04 DD step 28481499 load imb.: force 19.4% Step Time Lambda 28481500 569630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13446e+03 1.21534e+04 3.12880e+01 5.33624e+01 -9.09750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44834e+04 -1.52513e+04 -1.25337e+05 3.13271e+04 -9.40102e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 2.78538e+01 1.86659e-04 DD step 28481999 load imb.: force 17.4% Step Time Lambda 28482000 569640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96421e+03 1.20135e+04 3.19505e+01 6.31075e+01 -9.09611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46596e+04 -1.51803e+04 -1.25728e+05 3.12124e+04 -9.45158e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 -8.95504e+00 2.07143e-04 DD step 28482499 load imb.: force 18.1% Step Time Lambda 28482500 569650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04851e+03 1.21663e+04 3.04247e+01 8.11668e+01 -9.16254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47143e+04 -1.52061e+04 -1.26219e+05 3.14122e+04 -9.48073e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 -9.01630e+00 1.88092e-04 DD step 28482999 load imb.: force 17.1% Step Time Lambda 28483000 569660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97435e+03 1.22019e+04 3.73452e+01 5.90426e+01 -9.06531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51276e+04 -1.53402e+04 -1.25848e+05 3.12191e+04 -9.46290e+04 Temperature Pressure (bar) Constr. rmsd 2.98626e+02 -2.57177e+01 1.96120e-04 DD step 28483499 load imb.: force 19.2% Step Time Lambda 28483500 569670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00271e+03 1.24784e+04 3.29978e+01 5.88040e+01 -9.08683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47219e+04 -1.52152e+04 -1.25232e+05 3.12592e+04 -9.39732e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 -8.12695e+01 1.90433e-04 DD step 28483999 load imb.: force 20.3% Step Time Lambda 28484000 569680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05227e+03 1.21300e+04 5.13876e+01 4.98587e+01 -9.10868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45389e+04 -1.51686e+04 -1.25511e+05 3.12181e+04 -9.42926e+04 Temperature Pressure (bar) Constr. rmsd 2.98616e+02 6.03857e+01 1.97356e-04 DD step 28484499 load imb.: force 18.6% Step Time Lambda 28484500 569690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15163e+03 1.18945e+04 3.02304e+01 7.72530e+01 -9.09506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36839e+04 -1.51309e+04 -1.24612e+05 3.13072e+04 -9.33046e+04 Temperature Pressure (bar) Constr. rmsd 2.99468e+02 -3.95544e+01 2.01851e-04 DD step 28484999 load imb.: force 19.5% Step Time Lambda 28485000 569700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27676e+03 1.22100e+04 2.66609e+01 8.25687e+01 -9.11087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47331e+04 -1.53825e+04 -1.25628e+05 3.13366e+04 -9.42917e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 -2.84986e+00 1.80931e-04 DD step 28485499 load imb.: force 18.8% Step Time Lambda 28485500 569710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14199e+03 1.22205e+04 1.89054e+01 5.54783e+01 -9.13034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44530e+04 -1.52965e+04 -1.25616e+05 3.15501e+04 -9.40660e+04 Temperature Pressure (bar) Constr. rmsd 3.01793e+02 -6.47992e+01 1.83000e-04 DD step 28485999 load imb.: force 18.6% Step Time Lambda 28486000 569720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14191e+03 1.24309e+04 3.32619e+01 7.04219e+01 -9.11058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51218e+04 -1.53543e+04 -1.25905e+05 3.19150e+04 -9.39903e+04 Temperature Pressure (bar) Constr. rmsd 3.05283e+02 -8.02402e+00 2.03516e-04 DD step 28486499 load imb.: force 17.0% Step Time Lambda 28486500 569730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95477e+03 1.21666e+04 2.31699e+01 6.03807e+01 -9.11173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42690e+04 -1.50024e+04 -1.25184e+05 3.15048e+04 -9.36790e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 -5.92615e+00 1.91124e-04 DD step 28486999 load imb.: force 18.0% Step Time Lambda 28487000 569740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34839e+03 1.21862e+04 2.31341e+01 4.47846e+01 -9.15177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44185e+04 -1.53699e+04 -1.25704e+05 3.13051e+04 -9.43985e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 -3.26076e+01 2.08550e-04 DD step 28487499 load imb.: force 21.0% Step Time Lambda 28487500 569750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06532e+03 1.23207e+04 3.36693e+01 7.56737e+01 -9.16909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50483e+04 -1.53075e+04 -1.26551e+05 3.10642e+04 -9.54872e+04 Temperature Pressure (bar) Constr. rmsd 2.97144e+02 4.67112e+01 2.00925e-04 DD step 28487999 load imb.: force 18.2% Step Time Lambda 28488000 569760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13037e+03 1.24479e+04 1.09333e+01 8.12371e+01 -9.10464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52785e+04 -1.53968e+04 -1.26051e+05 3.12660e+04 -9.47853e+04 Temperature Pressure (bar) Constr. rmsd 2.99074e+02 7.79778e+01 2.00811e-04 DD step 28488499 load imb.: force 15.5% Step Time Lambda 28488500 569770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19818e+03 1.23608e+04 2.38255e+01 5.68550e+01 -9.16086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47726e+04 -1.53558e+04 -1.26097e+05 3.14756e+04 -9.46217e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 -7.72129e+01 1.95667e-04 DD step 28488999 load imb.: force 18.6% Step Time Lambda 28489000 569780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97571e+03 1.21397e+04 2.34537e+01 4.35056e+01 -9.12329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48068e+04 -1.52679e+04 -1.26125e+05 3.10838e+04 -9.50415e+04 Temperature Pressure (bar) Constr. rmsd 2.97332e+02 1.07593e+02 1.99552e-04 DD step 28489499 load imb.: force 17.5% Step Time Lambda 28489500 569790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15870e+03 1.21076e+04 2.87447e+01 5.47626e+01 -9.13119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50143e+04 -1.52837e+04 -1.26260e+05 3.11385e+04 -9.51216e+04 Temperature Pressure (bar) Constr. rmsd 2.97855e+02 5.35544e+01 1.97604e-04 DD step 28489999 load imb.: force 15.8% Step Time Lambda 28490000 569800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13432e+03 1.21944e+04 2.57965e+01 7.01270e+01 -9.16054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44279e+04 -1.52758e+04 -1.25884e+05 3.13476e+04 -9.45368e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 5.57798e+00 1.92978e-04 DD step 28490499 load imb.: force 18.8% Step Time Lambda 28490500 569810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06846e+03 1.21300e+04 1.59795e+01 5.92801e+01 -9.16724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42195e+04 -1.51948e+04 -1.25813e+05 3.11995e+04 -9.46135e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 -3.61271e+01 2.04729e-04 DD step 28490999 load imb.: force 17.9% Step Time Lambda 28491000 569820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11659e+03 1.21840e+04 2.32335e+01 6.74541e+01 -9.11960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47909e+04 -1.51518e+04 -1.25747e+05 3.13885e+04 -9.43588e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 -4.16053e+01 2.03480e-04 DD step 28491499 load imb.: force 17.5% Step Time Lambda 28491500 569830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96156e+03 1.23850e+04 2.94216e+01 7.82519e+01 -9.14228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48231e+04 -1.52903e+04 -1.26082e+05 3.14455e+04 -9.46364e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 5.28718e+00 1.94898e-04 DD step 28491999 load imb.: force 19.2% Step Time Lambda 28492000 569840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03599e+03 1.19984e+04 3.97898e+01 7.68862e+01 -9.14400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41199e+04 -1.50868e+04 -1.25496e+05 3.14537e+04 -9.40420e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 2.20445e+01 1.91967e-04 DD step 28492499 load imb.: force 17.9% Step Time Lambda 28492500 569850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84460e+03 1.20463e+04 3.97444e+01 6.86000e+01 -9.07669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47237e+04 -1.51376e+04 -1.25629e+05 3.14191e+04 -9.42098e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 -7.11777e+00 1.83504e-04 DD step 28492999 load imb.: force 17.2% Step Time Lambda 28493000 569860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96431e+03 1.23922e+04 3.64235e+01 6.19702e+01 -9.14498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48470e+04 -1.52695e+04 -1.26111e+05 3.10600e+04 -9.50514e+04 Temperature Pressure (bar) Constr. rmsd 2.97104e+02 3.19449e+01 2.03771e-04 DD step 28493499 load imb.: force 18.4% Step Time Lambda 28493500 569870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97381e+03 1.21406e+04 4.35590e+01 7.07101e+01 -9.07141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39691e+04 -1.50905e+04 -1.24545e+05 3.14856e+04 -9.30595e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 -2.38444e+00 1.99837e-04 DD step 28493999 load imb.: force 19.6% Step Time Lambda 28494000 569880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02934e+03 1.20880e+04 2.79665e+01 6.25810e+01 -9.09843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43485e+04 -1.51433e+04 -1.25268e+05 3.13875e+04 -9.38808e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 2.35916e+01 1.95672e-04 DD step 28494499 load imb.: force 21.9% Step Time Lambda 28494500 569890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23292e+03 1.20582e+04 3.89873e+01 7.63929e+01 -9.16338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40467e+04 -1.51241e+04 -1.25398e+05 3.14149e+04 -9.39831e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 1.87595e+01 1.96678e-04 DD step 28494999 load imb.: force 17.5% Step Time Lambda 28495000 569900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19647e+03 1.21569e+04 2.49285e+01 6.35170e+01 -9.14466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46675e+04 -1.51800e+04 -1.25852e+05 3.09090e+04 -9.49433e+04 Temperature Pressure (bar) Constr. rmsd 2.95660e+02 3.62266e+01 1.94142e-04 DD step 28495499 load imb.: force 20.0% Step Time Lambda 28495500 569910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96880e+03 1.23665e+04 1.66193e+01 6.38928e+01 -9.09149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43007e+04 -1.53398e+04 -1.25140e+05 3.16082e+04 -9.35314e+04 Temperature Pressure (bar) Constr. rmsd 3.02348e+02 -4.28527e+01 2.01648e-04 DD step 28495999 load imb.: force 16.4% Step Time Lambda 28496000 569920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24153e+03 1.22447e+04 4.22912e+01 4.77631e+01 -9.15803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49219e+04 -1.54625e+04 -1.26388e+05 3.13367e+04 -9.50517e+04 Temperature Pressure (bar) Constr. rmsd 2.99751e+02 -1.47790e+01 1.90413e-04 DD step 28496499 load imb.: force 16.9% Step Time Lambda 28496500 569930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05944e+03 1.23203e+04 4.08373e+01 6.11947e+01 -9.11094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43177e+04 -1.52669e+04 -1.25212e+05 3.16680e+04 -9.35442e+04 Temperature Pressure (bar) Constr. rmsd 3.02920e+02 -2.51435e+01 2.03969e-04 DD step 28496999 load imb.: force 17.9% Step Time Lambda 28497000 569940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03667e+03 1.21416e+04 2.64678e+01 5.54277e+01 -9.11012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46233e+04 -1.51571e+04 -1.25622e+05 3.13577e+04 -9.42638e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 -3.76281e+01 2.09384e-04 DD step 28497499 load imb.: force 17.3% Step Time Lambda 28497500 569950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89356e+03 1.23602e+04 4.32621e+01 7.38663e+01 -9.08764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40955e+04 -1.51894e+04 -1.24790e+05 3.12259e+04 -9.35645e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 4.49317e+01 2.01487e-04 DD step 28497999 load imb.: force 23.7% Step Time Lambda 28498000 569960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13660e+03 1.21865e+04 3.45927e+01 3.84553e+01 -9.06393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45776e+04 -1.53216e+04 -1.25142e+05 3.11660e+04 -9.39763e+04 Temperature Pressure (bar) Constr. rmsd 2.98118e+02 8.54392e+01 1.84347e-04 DD step 28498499 load imb.: force 20.6% Step Time Lambda 28498500 569970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05785e+03 1.20488e+04 2.70323e+01 7.71747e+01 -9.16881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42019e+04 -1.52473e+04 -1.25926e+05 3.11634e+04 -9.47630e+04 Temperature Pressure (bar) Constr. rmsd 2.98093e+02 3.48299e+01 1.95688e-04 DD step 28498999 load imb.: force 17.7% Step Time Lambda 28499000 569980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08924e+03 1.23730e+04 2.48453e+01 8.39804e+01 -9.10579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50106e+04 -1.52064e+04 -1.25704e+05 3.10906e+04 -9.46133e+04 Temperature Pressure (bar) Constr. rmsd 2.97397e+02 -3.16734e+01 1.92358e-04 DD step 28499499 load imb.: force 20.1% Step Time Lambda 28499500 569990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11980e+03 1.22602e+04 3.67230e+01 6.67826e+01 -9.13495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52437e+04 -1.52638e+04 -1.26373e+05 3.17275e+04 -9.46458e+04 Temperature Pressure (bar) Constr. rmsd 3.03489e+02 7.34462e+01 1.95259e-04 DD step 28499999 load imb.: force 20.0% Step Time Lambda 28500000 570000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00927e+03 1.25718e+04 2.89397e+01 5.03122e+01 -9.13974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53259e+04 -1.54695e+04 -1.26533e+05 3.18297e+04 -9.47028e+04 Temperature Pressure (bar) Constr. rmsd 3.04467e+02 3.76520e+01 2.04270e-04 DD step 28500499 load imb.: force 17.6% Step Time Lambda 28500500 570010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13832e+03 1.20476e+04 3.13808e+01 6.33995e+01 -9.09724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45982e+04 -1.52982e+04 -1.25588e+05 3.16453e+04 -9.39428e+04 Temperature Pressure (bar) Constr. rmsd 3.02702e+02 1.16204e+02 2.03173e-04 DD step 28500999 load imb.: force 19.5% Step Time Lambda 28501000 570020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26705e+03 1.22367e+04 2.85168e+01 7.85835e+01 -9.13479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51789e+04 -1.53838e+04 -1.26300e+05 3.17044e+04 -9.45954e+04 Temperature Pressure (bar) Constr. rmsd 3.03268e+02 -4.02410e+01 1.90160e-04 DD step 28501499 load imb.: force 18.7% Step Time Lambda 28501500 570030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18881e+03 1.24116e+04 3.12760e+01 6.84107e+01 -9.13240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44429e+04 -1.53974e+04 -1.25464e+05 3.15961e+04 -9.38682e+04 Temperature Pressure (bar) Constr. rmsd 3.02232e+02 1.14826e+02 1.97720e-04 DD step 28501999 load imb.: force 21.1% Step Time Lambda 28502000 570040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26201e+03 1.20108e+04 4.47652e+01 7.25426e+01 -9.12853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47571e+04 -1.51596e+04 -1.25812e+05 3.16029e+04 -9.42089e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 1.24087e+01 1.97700e-04 DD step 28502499 load imb.: force 16.1% Step Time Lambda 28502500 570050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34493e+03 1.24780e+04 3.29731e+01 6.04648e+01 -9.11470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50232e+04 -1.55840e+04 -1.25838e+05 3.13608e+04 -9.44771e+04 Temperature Pressure (bar) Constr. rmsd 2.99981e+02 -6.51009e+01 1.99140e-04 DD step 28502999 load imb.: force 17.7% Step Time Lambda 28503000 570060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04995e+03 1.21598e+04 2.10255e+01 4.07559e+01 -9.11911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44710e+04 -1.53429e+04 -1.25734e+05 3.15256e+04 -9.42080e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 -5.32235e+01 1.91111e-04 DD step 28503499 load imb.: force 21.7% Step Time Lambda 28503500 570070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11529e+03 1.21862e+04 2.48352e+01 5.93697e+01 -9.13662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41208e+04 -1.52722e+04 -1.25373e+05 3.16879e+04 -9.36856e+04 Temperature Pressure (bar) Constr. rmsd 3.03110e+02 -7.16994e+01 1.96918e-04 DD step 28503999 load imb.: force 19.6% Step Time Lambda 28504000 570080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93025e+03 1.24443e+04 4.93359e+01 4.58850e+01 -9.07432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53227e+04 -1.54117e+04 -1.26008e+05 3.14894e+04 -9.45185e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 -2.99638e+01 1.93526e-04 DD step 28504499 load imb.: force 21.8% Step Time Lambda 28504500 570090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06776e+03 1.23903e+04 3.40952e+01 5.49440e+01 -9.12540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54913e+04 -1.53062e+04 -1.26504e+05 3.09085e+04 -9.55959e+04 Temperature Pressure (bar) Constr. rmsd 2.95655e+02 -3.48779e+01 1.90851e-04 DD step 28504999 load imb.: force 19.9% Step Time Lambda 28505000 570100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05469e+03 1.22028e+04 3.38014e+01 5.94088e+01 -9.14368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44449e+04 -1.51020e+04 -1.25633e+05 3.12787e+04 -9.43543e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 -4.84902e+01 2.00900e-04 DD step 28505499 load imb.: force 19.9% Step Time Lambda 28505500 570110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00441e+03 1.22425e+04 3.02983e+01 7.64643e+01 -9.09408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49439e+04 -1.52680e+04 -1.25799e+05 3.11457e+04 -9.46533e+04 Temperature Pressure (bar) Constr. rmsd 2.97923e+02 -1.93388e+01 1.89682e-04 DD step 28505999 load imb.: force 23.5% Step Time Lambda 28506000 570120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93116e+03 1.21755e+04 2.68875e+01 7.85152e+01 -9.09619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44751e+04 -1.51199e+04 -1.25345e+05 3.11487e+04 -9.41962e+04 Temperature Pressure (bar) Constr. rmsd 2.97952e+02 -8.08539e+01 1.92642e-04 DD step 28506499 load imb.: force 16.8% Step Time Lambda 28506500 570130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18690e+03 1.22821e+04 3.55867e+01 5.27787e+01 -9.10060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48911e+04 -1.53028e+04 -1.25642e+05 3.11224e+04 -9.45200e+04 Temperature Pressure (bar) Constr. rmsd 2.97701e+02 3.92729e+01 1.90724e-04 DD step 28506999 load imb.: force 22.1% Step Time Lambda 28507000 570140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25527e+03 1.21686e+04 2.87586e+01 6.33790e+01 -9.19409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43943e+04 -1.53744e+04 -1.26194e+05 3.12712e+04 -9.49225e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 -1.12513e+02 1.91583e-04 DD step 28507499 load imb.: force 20.1% Step Time Lambda 28507500 570150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09431e+03 1.21123e+04 3.72137e+01 6.75933e+01 -9.17178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45418e+04 -1.52817e+04 -1.26230e+05 3.11307e+04 -9.50992e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 8.68272e+01 1.93664e-04 DD step 28507999 load imb.: force 18.0% Step Time Lambda 28508000 570160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95750e+03 1.21033e+04 2.74236e+01 5.18323e+01 -9.10878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47029e+04 -1.51194e+04 -1.25770e+05 3.12426e+04 -9.45273e+04 Temperature Pressure (bar) Constr. rmsd 2.98851e+02 -3.68464e+01 1.86846e-04 DD step 28508499 load imb.: force 21.5% Step Time Lambda 28508500 570170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12168e+03 1.23376e+04 3.77805e+01 4.41372e+01 -9.11398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47854e+04 -1.52415e+04 -1.25625e+05 3.17357e+04 -9.38898e+04 Temperature Pressure (bar) Constr. rmsd 3.03567e+02 -1.51950e+00 1.99320e-04 DD step 28508999 load imb.: force 16.7% Step Time Lambda 28509000 570180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94131e+03 1.22473e+04 3.98900e+01 6.13421e+01 -9.08955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49202e+04 -1.53255e+04 -1.25851e+05 3.20912e+04 -9.37603e+04 Temperature Pressure (bar) Constr. rmsd 3.06968e+02 7.21708e+01 1.95279e-04 DD step 28509499 load imb.: force 17.9% Step Time Lambda 28509500 570190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16179e+03 1.22332e+04 3.71217e+01 7.93484e+01 -9.16205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42125e+04 -1.52049e+04 -1.25526e+05 3.16763e+04 -9.38502e+04 Temperature Pressure (bar) Constr. rmsd 3.02999e+02 2.59919e+01 1.94362e-04 DD step 28509999 load imb.: force 19.6% Step Time Lambda 28510000 570200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30929e+03 1.26126e+04 4.03685e+01 5.43841e+01 -9.10225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50218e+04 -1.54324e+04 -1.25460e+05 3.15243e+04 -9.39357e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 1.36254e+01 2.00063e-04 DD step 28510499 load imb.: force 20.3% Step Time Lambda 28510500 570210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89042e+03 1.23939e+04 4.29216e+01 6.43361e+01 -9.07562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51782e+04 -1.52385e+04 -1.25781e+05 3.15150e+04 -9.42663e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 -9.87376e+00 1.96359e-04 DD step 28510999 load imb.: force 16.7% Step Time Lambda 28511000 570220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10776e+03 1.22998e+04 3.18521e+01 7.50518e+01 -9.13924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47401e+04 -1.52357e+04 -1.25854e+05 3.19106e+04 -9.39431e+04 Temperature Pressure (bar) Constr. rmsd 3.05240e+02 4.51872e+01 1.98452e-04 DD step 28511499 load imb.: force 18.8% Step Time Lambda 28511500 570230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98403e+03 1.20933e+04 2.97734e+01 5.50127e+01 -9.12876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42096e+04 -1.51323e+04 -1.25467e+05 3.14380e+04 -9.40294e+04 Temperature Pressure (bar) Constr. rmsd 3.00720e+02 -1.55563e+01 1.89305e-04 DD step 28511999 load imb.: force 17.6% Step Time Lambda 28512000 570240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07386e+03 1.21922e+04 2.06679e+01 6.13715e+01 -9.16649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43548e+04 -1.52342e+04 -1.25906e+05 3.14375e+04 -9.44683e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 -4.51474e+01 1.90499e-04 DD step 28512499 load imb.: force 19.5% Step Time Lambda 28512500 570250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13673e+03 1.21873e+04 1.95754e+01 5.36910e+01 -9.09002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48590e+04 -1.52513e+04 -1.25613e+05 3.09039e+04 -9.47092e+04 Temperature Pressure (bar) Constr. rmsd 2.95611e+02 7.18271e+01 1.85571e-04 DD step 28512999 load imb.: force 17.3% Step Time Lambda 28513000 570260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19397e+03 1.21230e+04 4.00940e+01 7.66680e+01 -9.10010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49437e+04 -1.53184e+04 -1.25829e+05 3.14140e+04 -9.44153e+04 Temperature Pressure (bar) Constr. rmsd 3.00490e+02 1.48662e+01 1.80519e-04 DD step 28513499 load imb.: force 18.5% Step Time Lambda 28513500 570270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99831e+03 1.20944e+04 2.59115e+01 7.16895e+01 -9.17370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44649e+04 -1.51330e+04 -1.26145e+05 3.18268e+04 -9.43177e+04 Temperature Pressure (bar) Constr. rmsd 3.04439e+02 3.09483e+01 1.94462e-04 DD step 28513999 load imb.: force 17.6% Step Time Lambda 28514000 570280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09379e+03 1.23635e+04 3.86354e+01 6.73136e+01 -9.13075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53116e+04 -1.52697e+04 -1.26326e+05 3.09552e+04 -9.53704e+04 Temperature Pressure (bar) Constr. rmsd 2.96101e+02 -3.31882e+01 1.93274e-04 DD step 28514499 load imb.: force 17.7% Step Time Lambda 28514500 570290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29315e+03 1.23269e+04 3.64006e+01 6.74390e+01 -9.14567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46706e+04 -1.54092e+04 -1.25813e+05 3.08171e+04 -9.49956e+04 Temperature Pressure (bar) Constr. rmsd 2.94780e+02 -3.62337e+01 1.92973e-04 DD step 28514999 load imb.: force 18.3% Step Time Lambda 28515000 570300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20656e+03 1.21349e+04 3.52849e+01 5.33217e+01 -9.17163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44262e+04 -1.51587e+04 -1.25871e+05 3.12107e+04 -9.46605e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 3.81561e+01 1.87863e-04 DD step 28515499 load imb.: force 17.0% Step Time Lambda 28515500 570310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24740e+03 1.21787e+04 3.11141e+01 7.46826e+01 -9.14142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43313e+04 -1.51895e+04 -1.25403e+05 3.16161e+04 -9.37869e+04 Temperature Pressure (bar) Constr. rmsd 3.02424e+02 9.24978e-01 1.84464e-04 DD step 28515999 load imb.: force 17.4% Step Time Lambda 28516000 570320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17585e+03 1.21472e+04 3.43198e+01 6.18153e+01 -9.13572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53028e+04 -1.52284e+04 -1.26469e+05 3.15354e+04 -9.49338e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 3.01135e+00 2.00390e-04 DD step 28516499 load imb.: force 18.9% Step Time Lambda 28516500 570330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15238e+03 1.21649e+04 3.03320e+01 5.58130e+01 -9.12386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48634e+04 -1.52660e+04 -1.25965e+05 3.16911e+04 -9.42734e+04 Temperature Pressure (bar) Constr. rmsd 3.03141e+02 6.90452e+01 1.94213e-04 DD step 28516999 load imb.: force 19.0% Step Time Lambda 28517000 570340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13782e+03 1.22583e+04 4.66903e+01 5.16515e+01 -9.13982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51681e+04 -1.53229e+04 -1.26395e+05 3.14509e+04 -9.49438e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 -9.51206e+00 1.92738e-04 DD step 28517499 load imb.: force 20.8% Step Time Lambda 28517500 570350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02931e+03 1.22253e+04 3.62067e+01 7.52600e+01 -9.10678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51233e+04 -1.52394e+04 -1.26064e+05 3.19124e+04 -9.41521e+04 Temperature Pressure (bar) Constr. rmsd 3.05257e+02 3.18143e+01 1.98154e-04 DD step 28517999 load imb.: force 18.5% Step Time Lambda 28518000 570360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35673e+03 1.22993e+04 3.70270e+01 6.68122e+01 -9.15158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47238e+04 -1.53646e+04 -1.25844e+05 3.09593e+04 -9.48851e+04 Temperature Pressure (bar) Constr. rmsd 2.96141e+02 -1.60992e+01 1.89006e-04 DD step 28518499 load imb.: force 18.0% Step Time Lambda 28518500 570370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00723e+03 1.22972e+04 2.06709e+01 5.29657e+01 -9.10585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46093e+04 -1.52068e+04 -1.25496e+05 3.13571e+04 -9.41394e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 -2.64799e+01 2.00471e-04 DD step 28518999 load imb.: force 18.9% Step Time Lambda 28519000 570380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05134e+03 1.21252e+04 3.38675e+01 7.22980e+01 -9.06847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46558e+04 -1.52022e+04 -1.25260e+05 3.11298e+04 -9.41301e+04 Temperature Pressure (bar) Constr. rmsd 2.97772e+02 -8.40843e+01 2.01707e-04 DD step 28519499 load imb.: force 21.4% Step Time Lambda 28519500 570390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21335e+03 1.22287e+04 5.10141e+01 7.63082e+01 -9.14454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47252e+04 -1.53974e+04 -1.25998e+05 3.13967e+04 -9.46018e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 -8.78742e+00 1.94789e-04 DD step 28519999 load imb.: force 18.3% Step Time Lambda 28520000 570400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15619e+03 1.23619e+04 3.00769e+01 6.88281e+01 -9.04353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51001e+04 -1.53670e+04 -1.25285e+05 3.18093e+04 -9.34761e+04 Temperature Pressure (bar) Constr. rmsd 3.04272e+02 -1.57945e+01 2.11421e-04 DD step 28520499 load imb.: force 17.5% Step Time Lambda 28520500 570410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01058e+03 1.22572e+04 3.19654e+01 7.73737e+01 -9.06601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43157e+04 -1.52697e+04 -1.24868e+05 3.07246e+04 -9.41438e+04 Temperature Pressure (bar) Constr. rmsd 2.93895e+02 3.17794e+01 1.92277e-04 DD step 28520999 load imb.: force 17.2% Step Time Lambda 28521000 570420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10066e+03 1.21855e+04 5.05430e+01 6.23438e+01 -9.07712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49072e+04 -1.52842e+04 -1.25563e+05 3.13605e+04 -9.42030e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 8.21584e+00 1.99185e-04 DD step 28521499 load imb.: force 22.8% Step Time Lambda 28521500 570430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04601e+03 1.22386e+04 1.78006e+01 6.94689e+01 -9.06952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53271e+04 -1.52825e+04 -1.25933e+05 3.11239e+04 -9.48090e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 6.52272e+01 1.87242e-04 DD step 28521999 load imb.: force 20.6% Step Time Lambda 28522000 570440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08408e+03 1.23349e+04 3.68161e+01 7.26993e+01 -9.08533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59040e+04 -1.53556e+04 -1.26584e+05 3.14895e+04 -9.50948e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 4.49431e+01 2.01577e-04 DD step 28522499 load imb.: force 22.3% Step Time Lambda 28522500 570450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84417e+03 1.22809e+04 2.58408e+01 4.78090e+01 -9.12763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41740e+04 -1.51044e+04 -1.25356e+05 3.11673e+04 -9.41887e+04 Temperature Pressure (bar) Constr. rmsd 2.98130e+02 -9.21855e+00 1.92680e-04 DD step 28522999 load imb.: force 21.1% Step Time Lambda 28523000 570460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94794e+03 1.23269e+04 2.21407e+01 6.25122e+01 -9.09360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49632e+04 -1.52676e+04 -1.25807e+05 3.18164e+04 -9.39909e+04 Temperature Pressure (bar) Constr. rmsd 3.04340e+02 1.21663e+01 2.00365e-04 DD step 28523499 load imb.: force 17.5% Step Time Lambda 28523500 570470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99934e+03 1.21634e+04 4.41259e+01 5.83944e+01 -9.06033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42721e+04 -1.52691e+04 -1.24879e+05 3.19636e+04 -9.29157e+04 Temperature Pressure (bar) Constr. rmsd 3.05747e+02 -2.01688e+01 1.97446e-04 DD step 28523999 load imb.: force 22.1% Step Time Lambda 28524000 570480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15420e+03 1.22349e+04 2.97694e+01 5.32954e+01 -9.09204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48252e+04 -1.52735e+04 -1.25547e+05 3.12389e+04 -9.43080e+04 Temperature Pressure (bar) Constr. rmsd 2.98816e+02 -3.15509e+01 2.03493e-04 DD step 28524499 load imb.: force 19.9% Step Time Lambda 28524500 570490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14300e+03 1.18645e+04 2.93506e+01 6.65770e+01 -9.08121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47198e+04 -1.51498e+04 -1.25578e+05 3.16782e+04 -9.39000e+04 Temperature Pressure (bar) Constr. rmsd 3.03018e+02 6.29282e+01 1.88843e-04 DD step 28524999 load imb.: force 19.6% Step Time Lambda 28525000 570500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18086e+03 1.23524e+04 3.93022e+01 6.02548e+01 -9.14282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50163e+04 -1.53136e+04 -1.26125e+05 3.11720e+04 -9.49533e+04 Temperature Pressure (bar) Constr. rmsd 2.98175e+02 6.31160e+00 1.82835e-04 DD step 28525499 load imb.: force 18.8% Step Time Lambda 28525500 570510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19011e+03 1.21409e+04 3.78016e+01 7.48272e+01 -9.15162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41523e+04 -1.53838e+04 -1.25609e+05 3.12232e+04 -9.43855e+04 Temperature Pressure (bar) Constr. rmsd 2.98665e+02 -7.34063e+01 1.86091e-04 DD step 28525999 load imb.: force 18.2% Step Time Lambda 28526000 570520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91749e+03 1.24202e+04 4.03274e+01 5.29838e+01 -9.10221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56704e+04 -1.53869e+04 -1.26648e+05 3.12210e+04 -9.54274e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 -9.32534e+01 1.83809e-04 DD step 28526499 load imb.: force 20.6% Step Time Lambda 28526500 570530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24443e+03 1.22155e+04 3.02768e+01 4.98827e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47198e+04 -1.53434e+04 -1.25754e+05 3.17590e+04 -9.39946e+04 Temperature Pressure (bar) Constr. rmsd 3.03790e+02 4.46960e+01 1.92830e-04 DD step 28526999 load imb.: force 18.1% Step Time Lambda 28527000 570540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93149e+03 1.24796e+04 2.66020e+01 6.68638e+01 -9.15584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51703e+04 -1.53531e+04 -1.26577e+05 3.13367e+04 -9.52405e+04 Temperature Pressure (bar) Constr. rmsd 2.99751e+02 2.10911e+01 1.95014e-04 DD step 28527499 load imb.: force 19.5% Step Time Lambda 28527500 570550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91915e+03 1.22665e+04 4.03080e+01 6.02974e+01 -9.17688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51248e+04 -1.51969e+04 -1.26804e+05 3.13922e+04 -9.54120e+04 Temperature Pressure (bar) Constr. rmsd 3.00282e+02 -1.03017e+01 2.00830e-04 DD step 28527999 load imb.: force 24.7% Step Time Lambda 28528000 570560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05043e+03 1.22483e+04 3.25805e+01 5.31877e+01 -9.18941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46708e+04 -1.53217e+04 -1.26502e+05 3.16089e+04 -9.48932e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 1.77545e+01 2.00215e-04 DD step 28528499 load imb.: force 19.3% Step Time Lambda 28528500 570570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09727e+03 1.23517e+04 2.79605e+01 5.23973e+01 -9.12749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55332e+04 -1.53123e+04 -1.26591e+05 3.15737e+04 -9.50174e+04 Temperature Pressure (bar) Constr. rmsd 3.02017e+02 1.35841e+02 1.88457e-04 DD step 28528999 load imb.: force 18.6% Step Time Lambda 28529000 570580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05239e+03 1.23422e+04 2.74117e+01 6.82704e+01 -9.06073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51817e+04 -1.51945e+04 -1.25493e+05 3.11126e+04 -9.43807e+04 Temperature Pressure (bar) Constr. rmsd 2.97607e+02 2.84356e+01 1.98949e-04 DD step 28529499 load imb.: force 19.2% Step Time Lambda 28529500 570590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20961e+03 1.20299e+04 3.77209e+01 5.48696e+01 -9.17191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48653e+04 -1.52273e+04 -1.26480e+05 3.14783e+04 -9.50013e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 3.62063e+01 2.05360e-04 DD step 28529999 load imb.: force 18.4% Step Time Lambda 28530000 570600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21650e+03 1.23546e+04 3.71650e+01 4.43669e+01 -9.14775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54371e+04 -1.52565e+04 -1.26519e+05 3.14856e+04 -9.50329e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 4.56622e+01 2.02815e-04 DD step 28530499 load imb.: force 19.5% Step Time Lambda 28530500 570610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00961e+03 1.23224e+04 4.27526e+01 3.94492e+01 -9.12259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52305e+04 -1.52869e+04 -1.26329e+05 3.16998e+04 -9.46293e+04 Temperature Pressure (bar) Constr. rmsd 3.03224e+02 -4.74926e+01 2.03121e-04 DD step 28530999 load imb.: force 18.4% Step Time Lambda 28531000 570620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00952e+03 1.23538e+04 3.43246e+01 6.86308e+01 -9.09559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48318e+04 -1.52003e+04 -1.25522e+05 3.12018e+04 -9.43200e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 -4.12023e+01 1.99587e-04 DD step 28531499 load imb.: force 18.2% Step Time Lambda 28531500 570630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91537e+03 1.22156e+04 3.29280e+01 8.35662e+01 -9.08386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47637e+04 -1.51624e+04 -1.25517e+05 3.14314e+04 -9.40858e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 -4.03657e+01 1.89299e-04 DD step 28531999 load imb.: force 18.3% Step Time Lambda 28532000 570640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06071e+03 1.22331e+04 3.91690e+01 5.60501e+01 -9.13266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53735e+04 -1.52357e+04 -1.26547e+05 3.14943e+04 -9.50524e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -6.58714e+01 2.01875e-04 DD step 28532499 load imb.: force 18.9% Step Time Lambda 28532500 570650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19796e+03 1.22442e+04 1.84654e+01 7.72038e+01 -9.14226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50674e+04 -1.53801e+04 -1.26332e+05 3.09159e+04 -9.54162e+04 Temperature Pressure (bar) Constr. rmsd 2.95726e+02 3.44306e+01 1.83061e-04 DD step 28532999 load imb.: force 17.8% Step Time Lambda 28533000 570660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05841e+03 1.23288e+04 4.13994e+01 5.35770e+01 -9.12272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47604e+04 -1.53059e+04 -1.25811e+05 3.13459e+04 -9.44654e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 -4.19466e+01 1.95071e-04 DD step 28533499 load imb.: force 18.7% Step Time Lambda 28533500 570670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11157e+03 1.23823e+04 2.99396e+01 6.21550e+01 -9.12358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48621e+04 -1.52459e+04 -1.25758e+05 3.17982e+04 -9.39596e+04 Temperature Pressure (bar) Constr. rmsd 3.04165e+02 1.58246e+01 1.98483e-04 DD step 28533999 load imb.: force 17.9% Step Time Lambda 28534000 570680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98771e+03 1.21810e+04 3.08893e+01 8.25543e+01 -9.12889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40960e+04 -1.51487e+04 -1.25251e+05 3.10826e+04 -9.41688e+04 Temperature Pressure (bar) Constr. rmsd 2.97320e+02 -5.77013e+01 1.88713e-04 DD step 28534499 load imb.: force 18.8% Step Time Lambda 28534500 570690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06088e+03 1.21902e+04 2.57448e+01 7.64441e+01 -9.08990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46002e+04 -1.52534e+04 -1.25399e+05 3.17912e+04 -9.36081e+04 Temperature Pressure (bar) Constr. rmsd 3.04098e+02 1.77750e+01 1.94346e-04 DD step 28534999 load imb.: force 20.1% Step Time Lambda 28535000 570700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97692e+03 1.24584e+04 2.63368e+01 5.49452e+01 -9.07790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53654e+04 -1.53866e+04 -1.26014e+05 3.18132e+04 -9.42012e+04 Temperature Pressure (bar) Constr. rmsd 3.04309e+02 3.33093e+01 1.99914e-04 DD step 28535499 load imb.: force 19.2% Step Time Lambda 28535500 570710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86336e+03 1.21498e+04 2.38932e+01 6.04640e+01 -9.06501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50984e+04 -1.52307e+04 -1.25882e+05 3.12905e+04 -9.45913e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 4.23707e+01 1.89549e-04 DD step 28535999 load imb.: force 18.5% Step Time Lambda 28536000 570720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23503e+03 1.20904e+04 2.86960e+01 6.90101e+01 -9.17017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45732e+04 -1.52949e+04 -1.26147e+05 3.16898e+04 -9.44569e+04 Temperature Pressure (bar) Constr. rmsd 3.03128e+02 2.99509e+01 2.12577e-04 DD step 28536499 load imb.: force 20.1% Step Time Lambda 28536500 570730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90168e+03 1.21194e+04 2.58343e+01 7.68356e+01 -9.11386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46998e+04 -1.52203e+04 -1.25935e+05 3.09281e+04 -9.50068e+04 Temperature Pressure (bar) Constr. rmsd 2.95842e+02 3.62290e+00 2.03803e-04 DD step 28536999 load imb.: force 19.2% Step Time Lambda 28537000 570740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01126e+03 1.22517e+04 3.85959e+01 8.00394e+01 -9.09829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53179e+04 -1.53079e+04 -1.26227e+05 3.13607e+04 -9.48665e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 3.93418e+01 1.99455e-04 DD step 28537499 load imb.: force 18.4% Step Time Lambda 28537500 570750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15787e+03 1.22650e+04 2.77060e+01 6.92031e+01 -9.11925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48969e+04 -1.53259e+04 -1.25896e+05 3.18590e+04 -9.40366e+04 Temperature Pressure (bar) Constr. rmsd 3.04746e+02 8.78931e+01 1.90936e-04 DD step 28537999 load imb.: force 18.4% Step Time Lambda 28538000 570760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15279e+03 1.23298e+04 2.81644e+01 8.05699e+01 -9.13734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54660e+04 -1.54473e+04 -1.26695e+05 3.11033e+04 -9.55921e+04 Temperature Pressure (bar) Constr. rmsd 2.97519e+02 7.09296e+01 1.93790e-04 DD step 28538499 load imb.: force 18.1% Step Time Lambda 28538500 570770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22970e+03 1.21352e+04 2.05953e+01 5.35465e+01 -9.11029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48681e+04 -1.54128e+04 -1.25945e+05 3.15736e+04 -9.43711e+04 Temperature Pressure (bar) Constr. rmsd 3.02017e+02 -8.77136e+00 1.94628e-04 DD step 28538999 load imb.: force 18.8% Step Time Lambda 28539000 570780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29542e+03 1.23295e+04 3.81655e+01 6.14314e+01 -9.15376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51029e+04 -1.53721e+04 -1.26288e+05 3.13254e+04 -9.49627e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 -3.61982e+01 1.80926e-04 DD step 28539499 load imb.: force 18.3% Step Time Lambda 28539500 570790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02418e+03 1.22513e+04 2.15355e+01 4.44488e+01 -9.09139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49274e+04 -1.52739e+04 -1.25774e+05 3.15844e+04 -9.41893e+04 Temperature Pressure (bar) Constr. rmsd 3.02120e+02 1.01570e+01 1.96738e-04 DD step 28539999 load imb.: force 18.9% Step Time Lambda 28540000 570800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94879e+03 1.21927e+04 3.85537e+01 4.97623e+01 -9.06443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50133e+04 -1.52109e+04 -1.25639e+05 3.12766e+04 -9.43621e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -1.55274e+01 2.01474e-04 DD step 28540499 load imb.: force 18.4% Step Time Lambda 28540500 570810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16393e+03 1.23010e+04 3.57402e+01 6.48799e+01 -9.15332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.53392e+04 -1.26038e+05 3.13857e+04 -9.46528e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 -4.81845e+01 1.95823e-04 DD step 28540999 load imb.: force 20.5% Step Time Lambda 28541000 570820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10715e+03 1.19812e+04 2.52807e+01 6.13797e+01 -9.13899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44840e+04 -1.51949e+04 -1.25894e+05 3.10646e+04 -9.48291e+04 Temperature Pressure (bar) Constr. rmsd 2.97148e+02 -1.25202e+02 1.94923e-04 DD step 28541499 load imb.: force 20.2% Step Time Lambda 28541500 570830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98861e+03 1.22585e+04 5.25625e+01 5.76584e+01 -9.13669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47035e+04 -1.52613e+04 -1.25974e+05 3.12748e+04 -9.46996e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 -4.02002e+01 1.91855e-04 DD step 28541999 load imb.: force 16.8% Step Time Lambda 28542000 570840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85019e+03 1.24220e+04 3.72906e+01 5.87696e+01 -9.10964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48652e+04 -1.53306e+04 -1.25924e+05 3.13130e+04 -9.46109e+04 Temperature Pressure (bar) Constr. rmsd 2.99524e+02 2.83652e+01 1.90170e-04 DD step 28542499 load imb.: force 20.2% Step Time Lambda 28542500 570850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91060e+03 1.23206e+04 3.50760e+01 7.69788e+01 -9.14497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45210e+04 -1.51535e+04 -1.25781e+05 3.11163e+04 -9.46648e+04 Temperature Pressure (bar) Constr. rmsd 2.97642e+02 -7.67833e+01 1.96628e-04 DD step 28542999 load imb.: force 22.1% Step Time Lambda 28543000 570860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21273e+03 1.23205e+04 2.57433e+01 7.10042e+01 -9.11839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49865e+04 -1.54760e+04 -1.26016e+05 3.16301e+04 -9.43863e+04 Temperature Pressure (bar) Constr. rmsd 3.02557e+02 -4.42056e+01 2.00565e-04 DD step 28543499 load imb.: force 18.5% Step Time Lambda 28543500 570870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01144e+03 1.22807e+04 3.14168e+01 6.01061e+01 -9.10821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50769e+04 -1.53082e+04 -1.26084e+05 3.17111e+04 -9.43725e+04 Temperature Pressure (bar) Constr. rmsd 3.03332e+02 -6.44077e+01 2.04995e-04 DD step 28543999 load imb.: force 15.6% Step Time Lambda 28544000 570880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07486e+03 1.21720e+04 3.18406e+01 4.97574e+01 -9.13295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44259e+04 -1.51616e+04 -1.25589e+05 3.12230e+04 -9.43655e+04 Temperature Pressure (bar) Constr. rmsd 2.98663e+02 -7.54497e+01 2.00498e-04 DD step 28544499 load imb.: force 17.2% Step Time Lambda 28544500 570890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12044e+03 1.23560e+04 2.72913e+01 6.14035e+01 -9.13977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49199e+04 -1.53487e+04 -1.26101e+05 3.13237e+04 -9.47774e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 1.62036e+02 1.97079e-04 DD step 28544999 load imb.: force 19.6% Step Time Lambda 28545000 570900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08197e+03 1.20586e+04 3.28986e+01 5.75897e+01 -9.06667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46427e+04 -1.50907e+04 -1.25169e+05 3.10735e+04 -9.40956e+04 Temperature Pressure (bar) Constr. rmsd 2.97233e+02 4.42759e+01 1.99769e-04 DD step 28545499 load imb.: force 19.2% Step Time Lambda 28545500 570910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16131e+03 1.23365e+04 3.77376e+01 6.40467e+01 -9.09845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49639e+04 -1.52931e+04 -1.25642e+05 3.13397e+04 -9.43022e+04 Temperature Pressure (bar) Constr. rmsd 2.99780e+02 -9.43438e+00 1.94070e-04 DD step 28545999 load imb.: force 15.9% Step Time Lambda 28546000 570920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10505e+03 1.23090e+04 2.78691e+01 5.76914e+01 -9.10431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51889e+04 -1.52703e+04 -1.26003e+05 3.18399e+04 -9.41628e+04 Temperature Pressure (bar) Constr. rmsd 3.04564e+02 5.10383e+00 2.02761e-04 DD step 28546499 load imb.: force 18.1% Step Time Lambda 28546500 570930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12216e+03 1.24636e+04 2.46288e+01 3.61637e+01 -9.13187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53406e+04 -1.55770e+04 -1.26590e+05 3.16113e+04 -9.49783e+04 Temperature Pressure (bar) Constr. rmsd 3.02378e+02 -4.27093e+01 1.96253e-04 DD step 28546999 load imb.: force 17.6% Step Time Lambda 28547000 570940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90239e+03 1.23931e+04 3.73890e+01 7.40542e+01 -9.08162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45444e+04 -1.53011e+04 -1.25255e+05 3.10967e+04 -9.41581e+04 Temperature Pressure (bar) Constr. rmsd 2.97455e+02 1.01550e+02 1.90292e-04 DD step 28547499 load imb.: force 20.4% Step Time Lambda 28547500 570950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12754e+03 1.21915e+04 3.64580e+01 6.38242e+01 -9.15479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47048e+04 -1.53819e+04 -1.26215e+05 3.16551e+04 -9.45601e+04 Temperature Pressure (bar) Constr. rmsd 3.02797e+02 4.15793e+01 1.96331e-04 DD step 28547999 load imb.: force 15.5% Step Time Lambda 28548000 570960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05547e+03 1.21250e+04 2.88351e+01 6.98633e+01 -9.12673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42150e+04 -1.51973e+04 -1.25401e+05 3.13917e+04 -9.40089e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 -1.73061e+01 1.99889e-04 DD step 28548499 load imb.: force 20.1% Step Time Lambda 28548500 570970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11193e+03 1.22698e+04 3.55744e+01 8.36701e+01 -9.08780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53153e+04 -1.53438e+04 -1.26036e+05 3.14145e+04 -9.46216e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 -5.60252e+00 1.91754e-04 DD step 28548999 load imb.: force 20.1% Step Time Lambda 28549000 570980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04588e+03 1.20493e+04 2.18430e+01 8.00821e+01 -9.12824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46484e+04 -1.51851e+04 -1.25919e+05 3.08882e+04 -9.50306e+04 Temperature Pressure (bar) Constr. rmsd 2.95461e+02 6.79046e+00 1.86803e-04 DD step 28549499 load imb.: force 16.8% Step Time Lambda 28549500 570990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09430e+03 1.23821e+04 2.26409e+01 6.08472e+01 -9.15447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52354e+04 -1.54238e+04 -1.26644e+05 3.16191e+04 -9.50249e+04 Temperature Pressure (bar) Constr. rmsd 3.02452e+02 1.13757e+02 1.98959e-04 DD step 28549999 load imb.: force 18.0% Step Time Lambda 28550000 571000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07541e+03 1.22272e+04 5.42597e+01 6.77576e+01 -9.12651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49040e+04 -1.52486e+04 -1.25993e+05 3.10792e+04 -9.49138e+04 Temperature Pressure (bar) Constr. rmsd 2.97288e+02 3.14909e+01 1.98445e-04 DD step 28550499 load imb.: force 19.2% Step Time Lambda 28550500 571010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14490e+03 1.24165e+04 2.57087e+01 8.64244e+01 -9.06386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58323e+04 -1.52815e+04 -1.26079e+05 3.17514e+04 -9.43275e+04 Temperature Pressure (bar) Constr. rmsd 3.03717e+02 1.17043e+01 2.07685e-04 DD step 28550999 load imb.: force 16.6% Step Time Lambda 28551000 571020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09135e+03 1.23935e+04 2.62213e+01 6.40858e+01 -9.09965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57224e+04 -1.54373e+04 -1.26581e+05 3.14887e+04 -9.50924e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -1.56707e+01 1.87819e-04 DD step 28551499 load imb.: force 18.8% Step Time Lambda 28551500 571030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88933e+03 1.23620e+04 3.47019e+01 8.72497e+01 -9.09293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53443e+04 -1.51879e+04 -1.26088e+05 3.11808e+04 -9.49074e+04 Temperature Pressure (bar) Constr. rmsd 2.98260e+02 -3.36695e+01 1.92501e-04 DD step 28551999 load imb.: force 17.4% Step Time Lambda 28552000 571040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00575e+03 1.22482e+04 3.56516e+01 4.61960e+01 -9.08049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45339e+04 -1.53244e+04 -1.25327e+05 3.11778e+04 -9.41496e+04 Temperature Pressure (bar) Constr. rmsd 2.98230e+02 9.63934e+01 1.90641e-04 DD step 28552499 load imb.: force 20.4% Step Time Lambda 28552500 571050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02858e+03 1.22478e+04 2.45388e+01 6.14492e+01 -9.03914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47827e+04 -1.52159e+04 -1.25028e+05 3.22586e+04 -9.27689e+04 Temperature Pressure (bar) Constr. rmsd 3.08569e+02 1.74138e+01 1.96424e-04 DD step 28552999 load imb.: force 18.7% Step Time Lambda 28553000 571060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21954e+03 1.21593e+04 4.54835e+01 5.06834e+01 -9.05849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46259e+04 -1.52660e+04 -1.25002e+05 3.11081e+04 -9.38937e+04 Temperature Pressure (bar) Constr. rmsd 2.97564e+02 1.08439e+01 1.90644e-04 DD step 28553499 load imb.: force 18.4% Step Time Lambda 28553500 571070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12507e+03 1.23413e+04 2.94002e+01 6.27923e+01 -9.13688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51105e+04 -1.52808e+04 -1.26202e+05 3.15913e+04 -9.46103e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 -5.55894e+01 2.06060e-04 DD step 28553999 load imb.: force 18.6% Step Time Lambda 28554000 571080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18296e+03 1.24309e+04 3.29322e+01 6.52469e+01 -9.11804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51973e+04 -1.54092e+04 -1.26075e+05 3.17654e+04 -9.43095e+04 Temperature Pressure (bar) Constr. rmsd 3.03852e+02 5.84054e+01 2.01109e-04 DD step 28554499 load imb.: force 19.1% Step Time Lambda 28554500 571090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23168e+03 1.22583e+04 3.52326e+01 5.00047e+01 -9.10630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51345e+04 -1.53436e+04 -1.25966e+05 3.08956e+04 -9.50703e+04 Temperature Pressure (bar) Constr. rmsd 2.95531e+02 1.36953e+01 1.81185e-04 DD step 28554999 load imb.: force 17.8% Step Time Lambda 28555000 571100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96981e+03 1.24024e+04 3.18194e+01 6.81826e+01 -9.12369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47615e+04 -1.52436e+04 -1.25770e+05 3.09093e+04 -9.48605e+04 Temperature Pressure (bar) Constr. rmsd 2.95662e+02 -1.25797e+01 1.98138e-04 DD step 28555499 load imb.: force 17.3% Step Time Lambda 28555500 571110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08632e+03 1.22818e+04 3.34038e+01 6.76868e+01 -9.14218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51362e+04 -1.52230e+04 -1.26312e+05 3.12059e+04 -9.51059e+04 Temperature Pressure (bar) Constr. rmsd 2.98500e+02 -5.51643e+01 2.02191e-04 DD step 28555999 load imb.: force 17.7% Step Time Lambda 28556000 571120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99212e+03 1.21577e+04 2.52187e+01 6.48416e+01 -9.14393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50708e+04 -1.52584e+04 -1.26529e+05 3.13959e+04 -9.51327e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 7.72793e+01 1.90753e-04 DD step 28556499 load imb.: force 19.9% Step Time Lambda 28556500 571130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00620e+03 1.21723e+04 2.42840e+01 4.66025e+01 -9.12097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46120e+04 -1.52023e+04 -1.25775e+05 3.09347e+04 -9.48400e+04 Temperature Pressure (bar) Constr. rmsd 2.95905e+02 4.84147e+01 1.93700e-04 DD step 28556999 load imb.: force 19.7% Step Time Lambda 28557000 571140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18068e+03 1.20619e+04 3.60796e+01 5.51859e+01 -9.12104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43417e+04 -1.52435e+04 -1.25462e+05 3.14066e+04 -9.40552e+04 Temperature Pressure (bar) Constr. rmsd 3.00419e+02 1.93522e+01 1.94468e-04 DD step 28557499 load imb.: force 19.0% Step Time Lambda 28557500 571150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06773e+03 1.22573e+04 2.42013e+01 7.27730e+01 -9.11830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48360e+04 -1.51784e+04 -1.25775e+05 3.11826e+04 -9.45928e+04 Temperature Pressure (bar) Constr. rmsd 2.98277e+02 2.17351e+00 1.95834e-04 DD step 28557999 load imb.: force 25.6% Step Time Lambda 28558000 571160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93134e+03 1.20414e+04 2.74185e+01 5.37098e+01 -9.10069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42944e+04 -1.51425e+04 -1.25390e+05 3.12491e+04 -9.41408e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 3.63331e+01 1.96867e-04 DD step 28558499 load imb.: force 18.4% Step Time Lambda 28558500 571170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98635e+03 1.22116e+04 2.13869e+01 4.96008e+01 -9.09616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49410e+04 -1.51171e+04 -1.25751e+05 3.15099e+04 -9.42408e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 5.73555e+01 1.94854e-04 DD step 28558999 load imb.: force 17.1% Step Time Lambda 28559000 571180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09273e+03 1.22283e+04 2.51502e+01 6.81525e+01 -9.09472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55522e+04 -1.52190e+04 -1.26304e+05 3.15010e+04 -9.48030e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 9.15601e+01 1.87428e-04 DD step 28559499 load imb.: force 18.8% Step Time Lambda 28559500 571190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19589e+03 1.22028e+04 2.22884e+01 4.84249e+01 -9.16948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45632e+04 -1.52641e+04 -1.26053e+05 3.12470e+04 -9.48058e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 -2.71755e+01 2.00240e-04 DD step 28559999 load imb.: force 21.3% Step Time Lambda 28560000 571200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01613e+03 1.24533e+04 3.66932e+01 5.40278e+01 -9.09532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53153e+04 -1.52889e+04 -1.25997e+05 3.17787e+04 -9.42185e+04 Temperature Pressure (bar) Constr. rmsd 3.03979e+02 -3.67328e+01 2.04796e-04 DD step 28560499 load imb.: force 21.0% Step Time Lambda 28560500 571210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09245e+03 1.21538e+04 5.09220e+01 9.99387e+01 -9.11208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47908e+04 -1.51830e+04 -1.25697e+05 3.15436e+04 -9.41538e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 2.63126e+01 2.02533e-04 DD step 28560999 load imb.: force 20.4% Step Time Lambda 28561000 571220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91330e+03 1.20139e+04 1.82543e+01 5.85402e+01 -9.13695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45088e+04 -1.51276e+04 -1.26002e+05 3.11364e+04 -9.48655e+04 Temperature Pressure (bar) Constr. rmsd 2.97835e+02 2.12951e+01 1.99006e-04 DD step 28561499 load imb.: force 20.1% Step Time Lambda 28561500 571230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06837e+03 1.23224e+04 2.18779e+01 5.73216e+01 -9.08591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49836e+04 -1.53941e+04 -1.25767e+05 3.13309e+04 -9.44359e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 1.12238e+01 1.90566e-04 DD step 28561999 load imb.: force 18.7% Step Time Lambda 28562000 571240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98983e+03 1.20389e+04 3.62450e+01 7.89983e+01 -9.10317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45099e+04 -1.50694e+04 -1.25467e+05 3.12509e+04 -9.42161e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 -2.30462e+01 2.06089e-04 DD step 28562499 load imb.: force 18.8% Step Time Lambda 28562500 571250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19785e+03 1.21918e+04 2.53147e+01 4.95642e+01 -9.13256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48697e+04 -1.53007e+04 -1.26032e+05 3.14442e+04 -9.45874e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 -5.31651e+01 1.94731e-04 DD step 28562999 load imb.: force 17.0% Step Time Lambda 28563000 571260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20156e+03 1.19112e+04 3.20641e+01 8.11621e+01 -9.13883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39008e+04 -1.51131e+04 -1.25176e+05 3.15173e+04 -9.36589e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 2.62007e+01 2.00040e-04 DD step 28563499 load imb.: force 22.3% Step Time Lambda 28563500 571270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15621e+03 1.23461e+04 4.68375e+01 7.07842e+01 -9.08476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52243e+04 -1.54767e+04 -1.25929e+05 3.13629e+04 -9.45657e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 -3.28890e+01 2.00318e-04 DD step 28563999 load imb.: force 17.4% Step Time Lambda 28564000 571280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86285e+03 1.25284e+04 3.83708e+01 7.48226e+01 -9.12931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52641e+04 -1.52374e+04 -1.26290e+05 3.09068e+04 -9.53834e+04 Temperature Pressure (bar) Constr. rmsd 2.95638e+02 -2.95537e-02 1.86763e-04 DD step 28564499 load imb.: force 17.6% Step Time Lambda 28564500 571290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09296e+03 1.23721e+04 2.92120e+01 6.25000e+01 -9.07216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49973e+04 -1.52686e+04 -1.25431e+05 3.18478e+04 -9.35829e+04 Temperature Pressure (bar) Constr. rmsd 3.04640e+02 1.24209e+01 2.03139e-04 DD step 28564999 load imb.: force 18.9% Step Time Lambda 28565000 571300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84399e+03 1.21448e+04 2.82870e+01 6.74003e+01 -9.10886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45288e+04 -1.51058e+04 -1.25639e+05 3.17881e+04 -9.38506e+04 Temperature Pressure (bar) Constr. rmsd 3.04069e+02 -5.17037e+01 2.05103e-04 DD step 28565499 load imb.: force 18.2% Step Time Lambda 28565500 571310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17478e+03 1.21938e+04 2.40362e+01 4.85170e+01 -9.08981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46601e+04 -1.53430e+04 -1.25460e+05 3.15427e+04 -9.39174e+04 Temperature Pressure (bar) Constr. rmsd 3.01721e+02 5.59528e+01 1.89751e-04 DD step 28565999 load imb.: force 18.3% Step Time Lambda 28566000 571320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46705e+03 1.23096e+04 1.74533e+01 6.75655e+01 -9.11326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49667e+04 -1.53039e+04 -1.25542e+05 3.14771e+04 -9.40645e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 4.79585e+01 2.11453e-04 DD step 28566499 load imb.: force 19.3% Step Time Lambda 28566500 571330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17409e+03 1.22486e+04 2.10994e+01 5.31015e+01 -9.08849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48449e+04 -1.52945e+04 -1.25527e+05 3.07355e+04 -9.47918e+04 Temperature Pressure (bar) Constr. rmsd 2.94000e+02 1.27035e+00 1.94561e-04 DD step 28566999 load imb.: force 17.3% Step Time Lambda 28567000 571340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23823e+03 1.22411e+04 2.67334e+01 7.54287e+01 -9.13286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43832e+04 -1.52658e+04 -1.25396e+05 3.14237e+04 -9.39724e+04 Temperature Pressure (bar) Constr. rmsd 3.00583e+02 -2.45441e+01 1.87834e-04 DD step 28567499 load imb.: force 18.8% Step Time Lambda 28567500 571350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25880e+03 1.22026e+04 2.86789e+01 5.40754e+01 -9.11622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45926e+04 -1.52101e+04 -1.25421e+05 3.11882e+04 -9.42325e+04 Temperature Pressure (bar) Constr. rmsd 2.98330e+02 3.23416e+01 1.93406e-04 DD step 28567999 load imb.: force 16.6% Step Time Lambda 28568000 571360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08018e+03 1.19724e+04 2.04692e+01 6.56220e+01 -9.08212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47429e+04 -1.51746e+04 -1.25600e+05 3.11078e+04 -9.44923e+04 Temperature Pressure (bar) Constr. rmsd 2.97561e+02 -6.28907e+01 1.91557e-04 DD step 28568499 load imb.: force 19.7% Step Time Lambda 28568500 571370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89464e+03 1.21274e+04 2.57578e+01 5.49034e+01 -9.10213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42406e+04 -1.52290e+04 -1.25388e+05 3.16454e+04 -9.37427e+04 Temperature Pressure (bar) Constr. rmsd 3.02704e+02 -5.70568e+01 1.91821e-04 DD step 28568999 load imb.: force 17.9% Step Time Lambda 28569000 571380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14922e+03 1.24699e+04 2.57878e+01 6.76960e+01 -9.08894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49271e+04 -1.52693e+04 -1.25373e+05 3.15484e+04 -9.38249e+04 Temperature Pressure (bar) Constr. rmsd 3.01775e+02 4.79794e+01 2.04607e-04 DD step 28569499 load imb.: force 24.8% Step Time Lambda 28569500 571390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21084e+03 1.23752e+04 2.81352e+01 6.00091e+01 -9.09310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48889e+04 -1.53846e+04 -1.25530e+05 3.15801e+04 -9.39502e+04 Temperature Pressure (bar) Constr. rmsd 3.02079e+02 7.11642e+01 2.03650e-04 DD step 28569999 load imb.: force 20.7% Step Time Lambda 28570000 571400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86013e+03 1.21456e+04 5.06277e+01 5.40935e+01 -9.12567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45196e+04 -1.50003e+04 -1.25666e+05 3.14136e+04 -9.42526e+04 Temperature Pressure (bar) Constr. rmsd 3.00486e+02 4.06652e+01 1.91661e-04 DD step 28570499 load imb.: force 19.4% Step Time Lambda 28570500 571410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09280e+03 1.23433e+04 2.55969e+01 5.23901e+01 -9.07857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56147e+04 -1.52772e+04 -1.26163e+05 3.16977e+04 -9.44657e+04 Temperature Pressure (bar) Constr. rmsd 3.03204e+02 9.80965e+01 2.07786e-04 DD step 28570999 load imb.: force 21.2% Step Time Lambda 28571000 571420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13583e+03 1.20596e+04 3.02988e+01 5.20032e+01 -9.16167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45626e+04 -1.51437e+04 -1.26045e+05 3.12816e+04 -9.47638e+04 Temperature Pressure (bar) Constr. rmsd 2.99223e+02 -8.95976e+01 1.93990e-04 DD step 28571499 load imb.: force 18.3% Step Time Lambda 28571500 571430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16964e+03 1.23714e+04 2.76899e+01 5.43268e+01 -9.10226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49631e+04 -1.54636e+04 -1.25826e+05 3.17562e+04 -9.40700e+04 Temperature Pressure (bar) Constr. rmsd 3.03763e+02 7.31295e+01 2.06249e-04 DD step 28571999 load imb.: force 20.4% Step Time Lambda 28572000 571440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08474e+03 1.23652e+04 3.20255e+01 5.85393e+01 -9.12297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52289e+04 -1.53756e+04 -1.26294e+05 3.09918e+04 -9.53019e+04 Temperature Pressure (bar) Constr. rmsd 2.96451e+02 4.03190e+01 1.94039e-04 DD step 28572499 load imb.: force 20.1% Step Time Lambda 28572500 571450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15697e+03 1.22873e+04 2.84615e+01 5.42180e+01 -9.08693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52771e+04 -1.53369e+04 -1.25956e+05 3.10758e+04 -9.48806e+04 Temperature Pressure (bar) Constr. rmsd 2.97255e+02 9.75871e+00 2.00296e-04 DD step 28572999 load imb.: force 19.4% Step Time Lambda 28573000 571460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12892e+03 1.22544e+04 2.54706e+01 5.65431e+01 -9.13222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42130e+04 -1.53019e+04 -1.25372e+05 3.13722e+04 -9.39994e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 -1.03061e+02 1.84725e-04 DD step 28573499 load imb.: force 18.8% Step Time Lambda 28573500 571470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12672e+03 1.22244e+04 2.14540e+01 5.73324e+01 -9.10834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51278e+04 -1.51865e+04 -1.25968e+05 3.12573e+04 -9.47104e+04 Temperature Pressure (bar) Constr. rmsd 2.98992e+02 9.31365e+01 1.93215e-04 DD step 28573999 load imb.: force 20.4% Step Time Lambda 28574000 571480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02647e+03 1.22856e+04 3.62330e+01 7.58040e+01 -9.10395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50685e+04 -1.52386e+04 -1.25922e+05 3.15777e+04 -9.43447e+04 Temperature Pressure (bar) Constr. rmsd 3.02056e+02 -4.55173e+01 1.98538e-04 DD step 28574499 load imb.: force 17.3% Step Time Lambda 28574500 571490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08842e+03 1.23112e+04 3.00588e+01 6.16546e+01 -9.16628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50897e+04 -1.52263e+04 -1.26487e+05 3.15295e+04 -9.49579e+04 Temperature Pressure (bar) Constr. rmsd 3.01595e+02 1.53792e+02 2.04617e-04 DD step 28574999 load imb.: force 18.0% Step Time Lambda 28575000 571500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94679e+03 1.21362e+04 2.75661e+01 6.91975e+01 -9.12409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40614e+04 -1.51843e+04 -1.25307e+05 3.14732e+04 -9.38337e+04 Temperature Pressure (bar) Constr. rmsd 3.01056e+02 -1.36536e+02 1.89868e-04 DD step 28575499 load imb.: force 17.5% Step Time Lambda 28575500 571510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97140e+03 1.21431e+04 1.37055e+01 5.96100e+01 -9.17428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41981e+04 -1.51731e+04 -1.25926e+05 3.13239e+04 -9.46023e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 -7.07259e+01 1.96453e-04 DD step 28575999 load imb.: force 17.5% Step Time Lambda 28576000 571520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08293e+03 1.21494e+04 3.75749e+01 5.10381e+01 -9.10806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43838e+04 -1.50523e+04 -1.25196e+05 3.14115e+04 -9.37842e+04 Temperature Pressure (bar) Constr. rmsd 3.00467e+02 2.85227e+01 1.86516e-04 DD step 28576499 load imb.: force 19.5% Step Time Lambda 28576500 571530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94997e+03 1.22188e+04 3.33237e+01 5.25097e+01 -9.08731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51777e+04 -1.51260e+04 -1.25922e+05 3.11246e+04 -9.47975e+04 Temperature Pressure (bar) Constr. rmsd 2.97722e+02 1.52628e+01 1.87481e-04 DD step 28576999 load imb.: force 17.3% Step Time Lambda 28577000 571540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99560e+03 1.22689e+04 2.08882e+01 6.48901e+01 -9.14878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41991e+04 -1.50755e+04 -1.25412e+05 3.12203e+04 -9.41918e+04 Temperature Pressure (bar) Constr. rmsd 2.98637e+02 -4.75004e+01 1.98467e-04 DD step 28577499 load imb.: force 18.7% Step Time Lambda 28577500 571550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84264e+03 1.22547e+04 3.56582e+01 5.74566e+01 -9.08542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43912e+04 -1.50872e+04 -1.25142e+05 3.14126e+04 -9.37296e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 -4.26414e+01 2.06200e-04 DD step 28577999 load imb.: force 19.3% Step Time Lambda 28578000 571560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99956e+03 1.21320e+04 2.50747e+01 5.29701e+01 -9.12056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46429e+04 -1.52636e+04 -1.25902e+05 3.13414e+04 -9.45611e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 -1.66894e+01 2.09938e-04 DD step 28578499 load imb.: force 17.8% Step Time Lambda 28578500 571570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08152e+03 1.21502e+04 2.80764e+01 3.66269e+01 -9.10752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46636e+04 -1.51654e+04 -1.25608e+05 3.17557e+04 -9.38522e+04 Temperature Pressure (bar) Constr. rmsd 3.03758e+02 -1.04124e+02 2.01416e-04 DD step 28578999 load imb.: force 19.5% Step Time Lambda 28579000 571580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92398e+03 1.21970e+04 2.53653e+01 7.96485e+01 -9.14632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45035e+04 -1.51643e+04 -1.25905e+05 3.12058e+04 -9.46991e+04 Temperature Pressure (bar) Constr. rmsd 2.98499e+02 2.60469e+01 2.14707e-04 DD step 28579499 load imb.: force 17.8% Step Time Lambda 28579500 571590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06011e+03 1.19853e+04 4.03182e+01 7.29786e+01 -9.06380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42976e+04 -1.50223e+04 -1.24799e+05 3.21559e+04 -9.26433e+04 Temperature Pressure (bar) Constr. rmsd 3.07587e+02 2.95336e+01 2.11803e-04 DD step 28579999 load imb.: force 19.3% Step Time Lambda 28580000 571600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04797e+03 1.23520e+04 1.95522e+01 4.88835e+01 -9.08540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50867e+04 -1.53067e+04 -1.25779e+05 3.14473e+04 -9.43316e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 8.67581e+01 1.99065e-04 DD step 28580499 load imb.: force 20.4% Step Time Lambda 28580500 571610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07415e+03 1.21856e+04 2.62599e+01 8.03838e+01 -9.16503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40639e+04 -1.51824e+04 -1.25530e+05 3.14252e+04 -9.41050e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 -9.81622e+01 2.10788e-04 DD step 28580999 load imb.: force 17.1% Step Time Lambda 28581000 571620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19800e+03 1.23330e+04 2.71981e+01 5.83410e+01 -9.16740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47080e+04 -1.52931e+04 -1.26059e+05 3.17361e+04 -9.43224e+04 Temperature Pressure (bar) Constr. rmsd 3.03572e+02 3.86224e+01 1.98207e-04 DD step 28581499 load imb.: force 19.1% Step Time Lambda 28581500 571630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95548e+03 1.20053e+04 2.89795e+01 8.52020e+01 -9.10059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46313e+04 -1.51681e+04 -1.25730e+05 3.08769e+04 -9.48535e+04 Temperature Pressure (bar) Constr. rmsd 2.95353e+02 -4.86834e+01 1.93112e-04 DD step 28581999 load imb.: force 18.0% Step Time Lambda 28582000 571640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24627e+03 1.22389e+04 3.18190e+01 5.18935e+01 -9.15065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43216e+04 -1.53612e+04 -1.25620e+05 3.14116e+04 -9.42087e+04 Temperature Pressure (bar) Constr. rmsd 3.00468e+02 -5.11741e+01 2.06717e-04 DD step 28582499 load imb.: force 20.8% Step Time Lambda 28582500 571650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94414e+03 1.21743e+04 4.98500e+01 5.12387e+01 -9.14701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48685e+04 -1.53059e+04 -1.26425e+05 3.15794e+04 -9.48456e+04 Temperature Pressure (bar) Constr. rmsd 3.02072e+02 6.30157e+00 2.01383e-04 DD step 28582999 load imb.: force 19.0% Step Time Lambda 28583000 571660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04283e+03 1.23139e+04 1.20618e+01 6.65473e+01 -9.11810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49253e+04 -1.53253e+04 -1.25996e+05 3.15197e+04 -9.44766e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 -2.83381e+01 1.89314e-04 DD step 28583499 load imb.: force 17.2% Step Time Lambda 28583500 571670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11955e+03 1.21676e+04 3.43560e+01 7.11805e+01 -9.07299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45188e+04 -1.51882e+04 -1.25044e+05 3.11212e+04 -9.39230e+04 Temperature Pressure (bar) Constr. rmsd 2.97690e+02 1.49901e+01 1.87762e-04 DD step 28583999 load imb.: force 18.1% Step Time Lambda 28584000 571680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19347e+03 1.21774e+04 4.03859e+01 5.03676e+01 -9.10836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45454e+04 -1.52251e+04 -1.25393e+05 3.17718e+04 -9.36207e+04 Temperature Pressure (bar) Constr. rmsd 3.03913e+02 7.98524e+01 1.96447e-04 DD step 28584499 load imb.: force 18.3% Step Time Lambda 28584500 571690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12734e+03 1.22719e+04 1.61668e+01 3.50058e+01 -9.10453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47316e+04 -1.53335e+04 -1.25660e+05 3.16134e+04 -9.40466e+04 Temperature Pressure (bar) Constr. rmsd 3.02398e+02 -2.39519e+01 1.96761e-04 DD step 28584999 load imb.: force 19.5% Step Time Lambda 28585000 571700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98782e+03 1.19683e+04 3.00893e+01 4.86373e+01 -9.08530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47418e+04 -1.52008e+04 -1.25761e+05 3.10465e+04 -9.47143e+04 Temperature Pressure (bar) Constr. rmsd 2.96975e+02 2.37321e+01 1.81820e-04 DD step 28585499 load imb.: force 18.4% Step Time Lambda 28585500 571710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16651e+03 1.21267e+04 2.67526e+01 6.83777e+01 -9.06980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51396e+04 -1.51413e+04 -1.25590e+05 3.16250e+04 -9.39654e+04 Temperature Pressure (bar) Constr. rmsd 3.02509e+02 6.80280e+01 1.99818e-04 DD step 28585999 load imb.: force 21.4% Step Time Lambda 28586000 571720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06167e+03 1.21767e+04 3.08151e+01 4.24335e+01 -9.09491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46868e+04 -1.51325e+04 -1.25457e+05 3.10706e+04 -9.43862e+04 Temperature Pressure (bar) Constr. rmsd 2.97205e+02 -2.85914e+01 1.90403e-04 DD step 28586499 load imb.: force 19.4% Step Time Lambda 28586500 571730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00946e+03 1.23504e+04 2.31418e+01 4.98241e+01 -9.10473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55884e+04 -1.53492e+04 -1.26552e+05 3.16288e+04 -9.49232e+04 Temperature Pressure (bar) Constr. rmsd 3.02545e+02 5.35228e+01 1.93548e-04 DD step 28586999 load imb.: force 24.4% Step Time Lambda 28587000 571740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89406e+03 1.26351e+04 1.62256e+01 7.18147e+01 -9.13082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51598e+04 -1.54326e+04 -1.26283e+05 3.08523e+04 -9.54311e+04 Temperature Pressure (bar) Constr. rmsd 2.95117e+02 -7.14089e+01 1.91187e-04 DD step 28587499 load imb.: force 17.6% Step Time Lambda 28587500 571750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27513e+03 1.24271e+04 3.98072e+01 6.31645e+01 -9.17293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56478e+04 -1.54321e+04 -1.27004e+05 3.11186e+04 -9.58854e+04 Temperature Pressure (bar) Constr. rmsd 2.97664e+02 -1.39402e+01 1.86784e-04 DD step 28587999 load imb.: force 16.7% Step Time Lambda 28588000 571760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23704e+03 1.20415e+04 3.50747e+01 6.42958e+01 -9.09643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47137e+04 -1.51956e+04 -1.25496e+05 3.19913e+04 -9.35043e+04 Temperature Pressure (bar) Constr. rmsd 3.06013e+02 -1.45159e+01 1.91115e-04 DD step 28588499 load imb.: force 18.4% Step Time Lambda 28588500 571770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09780e+03 1.19802e+04 2.34461e+01 8.11554e+01 -9.09906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47078e+04 -1.52119e+04 -1.25728e+05 3.16057e+04 -9.41220e+04 Temperature Pressure (bar) Constr. rmsd 3.02324e+02 1.40543e+02 1.99088e-04 DD step 28588999 load imb.: force 18.8% Step Time Lambda 28589000 571780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07653e+03 1.22808e+04 2.73125e+01 5.77370e+01 -9.04235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46308e+04 -1.52338e+04 -1.24846e+05 3.16320e+04 -9.32137e+04 Temperature Pressure (bar) Constr. rmsd 3.02575e+02 4.38643e+00 1.98411e-04 DD step 28589499 load imb.: force 19.5% Step Time Lambda 28589500 571790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11746e+03 1.21781e+04 3.64700e+01 7.02203e+01 -9.14166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43988e+04 -1.52293e+04 -1.25643e+05 3.10330e+04 -9.46095e+04 Temperature Pressure (bar) Constr. rmsd 2.96846e+02 -5.32284e+01 1.82109e-04 DD step 28589999 load imb.: force 20.8% Step Time Lambda 28590000 571800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18944e+03 1.22094e+04 4.29447e+01 7.39575e+01 -9.13487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44286e+04 -1.51375e+04 -1.25399e+05 3.14471e+04 -9.39519e+04 Temperature Pressure (bar) Constr. rmsd 3.00807e+02 5.54803e+01 1.87469e-04 DD step 28590499 load imb.: force 18.6% Step Time Lambda 28590500 571810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88955e+03 1.23644e+04 3.12189e+01 6.48710e+01 -9.12270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48852e+04 -1.53461e+04 -1.26108e+05 3.16958e+04 -9.44124e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 6.95203e+01 2.02025e-04 DD step 28590999 load imb.: force 19.2% Step Time Lambda 28591000 571820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14704e+03 1.26357e+04 2.57771e+01 5.17653e+01 -9.12005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53844e+04 -1.56249e+04 -1.26349e+05 3.11321e+04 -9.52173e+04 Temperature Pressure (bar) Constr. rmsd 2.97794e+02 -4.28416e+01 1.93428e-04 DD step 28591499 load imb.: force 18.2% Step Time Lambda 28591500 571830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89894e+03 1.25362e+04 3.93479e+01 7.79366e+01 -9.09502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57095e+04 -1.53744e+04 -1.26482e+05 3.09169e+04 -9.55648e+04 Temperature Pressure (bar) Constr. rmsd 2.95735e+02 3.77235e+01 1.83085e-04 DD step 28591999 load imb.: force 20.7% Step Time Lambda 28592000 571840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96342e+03 1.24021e+04 3.34827e+01 5.99114e+01 -9.16654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46776e+04 -1.52697e+04 -1.26154e+05 3.10590e+04 -9.50947e+04 Temperature Pressure (bar) Constr. rmsd 2.97095e+02 -6.97158e+01 1.90363e-04 DD step 28592499 load imb.: force 19.0% Step Time Lambda 28592500 571850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18791e+03 1.23327e+04 2.55566e+01 4.00839e+01 -9.16692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43805e+04 -1.51746e+04 -1.25638e+05 3.14948e+04 -9.41433e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 -2.77384e+01 1.98963e-04 DD step 28592999 load imb.: force 18.9% Step Time Lambda 28593000 571860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22308e+03 1.24830e+04 6.12335e+01 5.23694e+01 -9.11494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49877e+04 -1.53381e+04 -1.25655e+05 3.15667e+04 -9.40888e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 -2.01181e+01 1.87969e-04 DD step 28593499 load imb.: force 20.1% Step Time Lambda 28593500 571870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12710e+03 1.25381e+04 2.45288e+01 8.80998e+01 -9.09959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56853e+04 -1.53080e+04 -1.26211e+05 3.20601e+04 -9.41513e+04 Temperature Pressure (bar) Constr. rmsd 3.06671e+02 3.74330e+01 2.06888e-04 DD step 28593999 load imb.: force 21.1% Step Time Lambda 28594000 571880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12585e+03 1.19145e+04 2.91698e+01 5.79915e+01 -9.09184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36231e+04 -1.48472e+04 -1.24261e+05 3.15188e+04 -9.27424e+04 Temperature Pressure (bar) Constr. rmsd 3.01492e+02 -8.39730e+00 1.94010e-04 DD step 28594499 load imb.: force 17.1% Step Time Lambda 28594500 571890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17763e+03 1.23006e+04 2.32624e+01 6.99314e+01 -9.14582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49520e+04 -1.54082e+04 -1.26247e+05 3.08545e+04 -9.53925e+04 Temperature Pressure (bar) Constr. rmsd 2.95138e+02 -1.95631e+01 1.88786e-04 DD step 28594999 load imb.: force 19.5% Step Time Lambda 28595000 571900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98354e+03 1.20819e+04 4.86103e+01 6.37205e+01 -9.13766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45616e+04 -1.51343e+04 -1.25895e+05 3.14417e+04 -9.44531e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 -2.31122e+01 1.94431e-04 DD step 28595499 load imb.: force 21.7% Step Time Lambda 28595500 571910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99310e+03 1.24705e+04 3.55804e+01 4.52252e+01 -9.12891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49742e+04 -1.53155e+04 -1.26035e+05 3.09542e+04 -9.50803e+04 Temperature Pressure (bar) Constr. rmsd 2.96092e+02 -4.41818e+01 1.92191e-04 DD step 28595999 load imb.: force 19.9% Step Time Lambda 28596000 571920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01653e+03 1.22258e+04 3.91375e+01 1.00643e+02 -9.08700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48503e+04 -1.52610e+04 -1.25599e+05 3.07982e+04 -9.48010e+04 Temperature Pressure (bar) Constr. rmsd 2.94600e+02 -3.19936e+01 1.93036e-04 DD step 28596499 load imb.: force 18.3% Step Time Lambda 28596500 571930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94156e+03 1.22399e+04 2.88778e+01 7.04592e+01 -9.10850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40903e+04 -1.50755e+04 -1.24970e+05 3.17424e+04 -9.32277e+04 Temperature Pressure (bar) Constr. rmsd 3.03632e+02 -5.67309e+01 2.04754e-04 DD step 28596999 load imb.: force 17.0% Step Time Lambda 28597000 571940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91178e+03 1.20084e+04 3.45527e+01 6.16367e+01 -9.06401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51723e+04 -1.49921e+04 -1.25788e+05 3.13121e+04 -9.44761e+04 Temperature Pressure (bar) Constr. rmsd 2.99515e+02 1.40161e+02 1.92249e-04 DD step 28597499 load imb.: force 22.5% Step Time Lambda 28597500 571950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14386e+03 1.23184e+04 3.93724e+01 6.67202e+01 -9.09975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49559e+04 -1.53024e+04 -1.25687e+05 3.15264e+04 -9.41610e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 8.37779e+01 1.91146e-04 DD step 28597999 load imb.: force 16.9% Step Time Lambda 28598000 571960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07273e+03 1.20413e+04 3.39918e+01 6.80953e+01 -9.12903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50679e+04 -1.53295e+04 -1.26471e+05 3.16660e+04 -9.48055e+04 Temperature Pressure (bar) Constr. rmsd 3.02901e+02 2.44181e+01 1.92701e-04 DD step 28598499 load imb.: force 20.5% Step Time Lambda 28598500 571970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00459e+03 1.23192e+04 2.73756e+01 7.57014e+01 -9.11716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51649e+04 -1.53402e+04 -1.26250e+05 3.14061e+04 -9.48439e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 4.98708e+00 2.01140e-04 DD step 28598999 load imb.: force 17.1% Step Time Lambda 28599000 571980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10299e+03 1.19733e+04 2.76489e+01 5.11890e+01 -9.13323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45027e+04 -1.51619e+04 -1.25842e+05 3.11017e+04 -9.47400e+04 Temperature Pressure (bar) Constr. rmsd 2.97503e+02 -5.16763e+00 1.85853e-04 DD step 28599499 load imb.: force 18.5% Step Time Lambda 28599500 571990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17432e+03 1.20789e+04 2.99205e+01 6.71220e+01 -9.15937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46057e+04 -1.52174e+04 -1.26067e+05 3.17664e+04 -9.43002e+04 Temperature Pressure (bar) Constr. rmsd 3.03861e+02 2.85901e+01 1.95547e-04 DD step 28599999 load imb.: force 21.8% Step Time Lambda 28600000 572000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86865e+03 1.22031e+04 3.14538e+01 5.31256e+01 -9.09402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43739e+04 -1.51763e+04 -1.25334e+05 3.12264e+04 -9.41076e+04 Temperature Pressure (bar) Constr. rmsd 2.98696e+02 -6.98662e+01 1.87582e-04 DD step 28600499 load imb.: force 22.9% Step Time Lambda 28600500 572010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84287e+03 1.23901e+04 1.51727e+01 4.60622e+01 -9.07349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46273e+04 -1.51636e+04 -1.25232e+05 3.12530e+04 -9.39785e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 1.55747e+01 2.01792e-04 DD step 28600999 load imb.: force 18.5% Step Time Lambda 28601000 572020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39799e+03 1.21396e+04 3.51649e+01 5.26039e+01 -9.12725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47366e+04 -1.52770e+04 -1.25661e+05 3.18509e+04 -9.38097e+04 Temperature Pressure (bar) Constr. rmsd 3.04670e+02 8.90608e+01 2.06301e-04 DD step 28601499 load imb.: force 18.7% Step Time Lambda 28601500 572030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15535e+03 1.22024e+04 2.31369e+01 5.15864e+01 -9.08207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53919e+04 -1.52649e+04 -1.26045e+05 3.10864e+04 -9.49586e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 9.69239e+01 1.91255e-04 DD step 28601999 load imb.: force 22.3% Step Time Lambda 28602000 572040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99903e+03 1.22040e+04 2.10423e+01 5.16326e+01 -9.11866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48443e+04 -1.52141e+04 -1.25969e+05 3.16502e+04 -9.43191e+04 Temperature Pressure (bar) Constr. rmsd 3.02750e+02 -5.10030e+01 2.00657e-04 DD step 28602499 load imb.: force 18.7% Step Time Lambda 28602500 572050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97117e+03 1.23507e+04 3.94565e+01 6.46626e+01 -9.10634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52856e+04 -1.53365e+04 -1.26259e+05 3.14852e+04 -9.47743e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 5.57810e+01 2.01174e-04 DD step 28602999 load imb.: force 23.1% Step Time Lambda 28603000 572060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39749e+03 1.23047e+04 2.39077e+01 7.46555e+01 -9.15415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50629e+04 -1.54042e+04 -1.26208e+05 3.08398e+04 -9.53681e+04 Temperature Pressure (bar) Constr. rmsd 2.94998e+02 -3.43373e+01 1.91023e-04 DD step 28603499 load imb.: force 23.6% Step Time Lambda 28603500 572070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98705e+03 1.23573e+04 2.72025e+01 6.24149e+01 -9.12325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48580e+04 -1.51989e+04 -1.25855e+05 3.13452e+04 -9.45102e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 -2.43144e+01 1.98350e-04 DD step 28603999 load imb.: force 20.0% Step Time Lambda 28604000 572080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01061e+03 1.21395e+04 3.11135e+01 5.78165e+01 -9.05002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46765e+04 -1.50802e+04 -1.25018e+05 3.13822e+04 -9.36356e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 5.01360e+01 2.02029e-04 DD step 28604499 load imb.: force 19.9% Step Time Lambda 28604500 572090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30807e+03 1.21108e+04 2.23384e+01 6.07033e+01 -9.15179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45304e+04 -1.51763e+04 -1.25723e+05 3.09145e+04 -9.48082e+04 Temperature Pressure (bar) Constr. rmsd 2.95712e+02 -2.45684e+01 1.82443e-04 DD step 28604999 load imb.: force 18.7% Step Time Lambda 28605000 572100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91282e+03 1.23904e+04 2.19114e+01 5.39249e+01 -9.08151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53724e+04 -1.53350e+04 -1.26144e+05 3.12602e+04 -9.48833e+04 Temperature Pressure (bar) Constr. rmsd 2.99019e+02 -1.64900e+02 1.85355e-04 DD step 28605499 load imb.: force 21.9% Step Time Lambda 28605500 572110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98267e+03 1.24208e+04 2.47145e+01 4.29302e+01 -9.11433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54767e+04 -1.52948e+04 -1.26444e+05 3.11534e+04 -9.52902e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 4.02296e+01 1.89999e-04 DD step 28605999 load imb.: force 22.5% Step Time Lambda 28606000 572120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07701e+03 1.21163e+04 2.43423e+01 6.34424e+01 -9.15078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44033e+04 -1.52229e+04 -1.25853e+05 3.10305e+04 -9.48224e+04 Temperature Pressure (bar) Constr. rmsd 2.96822e+02 1.57923e+01 1.98912e-04 DD step 28606499 load imb.: force 26.3% Step Time Lambda 28606500 572130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94714e+03 1.21596e+04 3.04271e+01 5.00786e+01 -9.07417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42232e+04 -1.52358e+04 -1.25013e+05 3.12884e+04 -9.37250e+04 Temperature Pressure (bar) Constr. rmsd 2.99289e+02 -7.50315e+01 1.86960e-04 DD step 28606999 load imb.: force 20.7% Step Time Lambda 28607000 572140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28150e+03 1.21574e+04 3.04036e+01 5.01231e+01 -9.14811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44254e+04 -1.52195e+04 -1.25607e+05 3.10768e+04 -9.45298e+04 Temperature Pressure (bar) Constr. rmsd 2.97264e+02 2.71594e+01 1.93243e-04 DD step 28607499 load imb.: force 19.9% Step Time Lambda 28607500 572150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07575e+03 1.23573e+04 2.35335e+01 5.21507e+01 -9.11104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52572e+04 -1.53712e+04 -1.26230e+05 3.14274e+04 -9.48027e+04 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 -1.82306e+01 2.02891e-04 DD step 28607999 load imb.: force 18.4% Step Time Lambda 28608000 572160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21664e+03 1.26468e+04 4.05389e+01 3.98643e+01 -9.17164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51940e+04 -1.54344e+04 -1.26401e+05 3.17133e+04 -9.46876e+04 Temperature Pressure (bar) Constr. rmsd 3.03353e+02 -5.88007e+01 1.91656e-04 DD step 28608499 load imb.: force 21.7% Step Time Lambda 28608500 572170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12525e+03 1.24136e+04 4.01532e+01 5.36976e+01 -9.15898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51404e+04 -1.53702e+04 -1.26468e+05 3.14521e+04 -9.50156e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 -6.00252e+01 1.96820e-04 DD step 28608999 load imb.: force 24.0% Step Time Lambda 28609000 572180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98377e+03 1.23190e+04 3.48556e+01 6.29827e+01 -9.09576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47822e+04 -1.53304e+04 -1.25670e+05 3.07529e+04 -9.49166e+04 Temperature Pressure (bar) Constr. rmsd 2.94166e+02 9.41290e+01 1.79821e-04 DD step 28609499 load imb.: force 18.4% Step Time Lambda 28609500 572190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22382e+03 1.21604e+04 3.63479e+01 6.07730e+01 -9.12538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45860e+04 -1.51729e+04 -1.25531e+05 3.13074e+04 -9.42239e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 -4.00654e+01 1.93124e-04 DD step 28609999 load imb.: force 19.4% Step Time Lambda 28610000 572200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03702e+03 1.22709e+04 3.34075e+01 8.02727e+01 -9.12459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48244e+04 -1.52735e+04 -1.25922e+05 3.11826e+04 -9.47396e+04 Temperature Pressure (bar) Constr. rmsd 2.98276e+02 -9.88696e+00 1.92881e-04 DD step 28610499 load imb.: force 21.5% Step Time Lambda 28610500 572210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38065e+03 1.22103e+04 2.40702e+01 5.77188e+01 -9.15521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44075e+04 -1.52622e+04 -1.25549e+05 3.12165e+04 -9.43326e+04 Temperature Pressure (bar) Constr. rmsd 2.98601e+02 6.41386e+01 1.98512e-04 DD step 28610999 load imb.: force 19.4% Step Time Lambda 28611000 572220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95838e+03 1.23074e+04 2.09542e+01 6.61219e+01 -9.13815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48451e+04 -1.53231e+04 -1.26197e+05 3.10993e+04 -9.50976e+04 Temperature Pressure (bar) Constr. rmsd 2.97480e+02 2.18108e+01 1.95260e-04 DD step 28611499 load imb.: force 19.1% Step Time Lambda 28611500 572230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95960e+03 1.22351e+04 2.80846e+01 5.37989e+01 -9.10094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46366e+04 -1.52929e+04 -1.25662e+05 3.09699e+04 -9.46925e+04 Temperature Pressure (bar) Constr. rmsd 2.96242e+02 -5.12957e+01 1.91151e-04 DD step 28611999 load imb.: force 19.0% Step Time Lambda 28612000 572240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14444e+03 1.22585e+04 2.73065e+01 5.53541e+01 -9.17228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45624e+04 -1.51900e+04 -1.25990e+05 3.17973e+04 -9.41923e+04 Temperature Pressure (bar) Constr. rmsd 3.04156e+02 7.44250e+00 1.97671e-04 DD step 28612499 load imb.: force 20.4% Step Time Lambda 28612500 572250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99477e+03 1.22431e+04 3.04863e+01 6.70958e+01 -9.11904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46954e+04 -1.52087e+04 -1.25759e+05 3.09350e+04 -9.48242e+04 Temperature Pressure (bar) Constr. rmsd 2.95908e+02 -5.25007e+01 2.03569e-04 DD step 28612999 load imb.: force 18.7% Step Time Lambda 28613000 572260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93808e+03 1.23025e+04 3.28620e+01 6.17283e+01 -9.13226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48279e+04 -1.51392e+04 -1.25954e+05 3.14324e+04 -9.45220e+04 Temperature Pressure (bar) Constr. rmsd 3.00666e+02 -2.37129e+01 2.00752e-04 DD step 28613499 load imb.: force 18.5% Step Time Lambda 28613500 572270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13749e+03 1.21495e+04 2.02672e+01 7.41627e+01 -9.12551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46786e+04 -1.51919e+04 -1.25744e+05 3.08995e+04 -9.48447e+04 Temperature Pressure (bar) Constr. rmsd 2.95568e+02 5.70437e+01 1.89576e-04 DD step 28613999 load imb.: force 20.3% Step Time Lambda 28614000 572280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20071e+03 1.24025e+04 2.84269e+01 7.58602e+01 -9.10449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46980e+04 -1.52826e+04 -1.25318e+05 3.12705e+04 -9.40474e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 2.00944e+01 2.01799e-04 DD step 28614499 load imb.: force 18.6% Step Time Lambda 28614500 572290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98131e+03 1.22999e+04 2.20590e+01 6.37086e+01 -9.13706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41619e+04 -1.51155e+04 -1.25281e+05 3.13405e+04 -9.39405e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 -2.99196e+01 1.92239e-04 DD step 28614999 load imb.: force 22.3% Step Time Lambda 28615000 572300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16133e+03 1.22807e+04 3.05767e+01 8.04667e+01 -9.09062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52061e+04 -1.54038e+04 -1.25963e+05 3.12632e+04 -9.46998e+04 Temperature Pressure (bar) Constr. rmsd 2.99047e+02 9.30542e+01 2.00541e-04 DD step 28615499 load imb.: force 21.9% Step Time Lambda 28615500 572310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00400e+03 1.23507e+04 4.42498e+01 5.70485e+01 -9.08384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50880e+04 -1.54179e+04 -1.25888e+05 3.10000e+04 -9.48882e+04 Temperature Pressure (bar) Constr. rmsd 2.96530e+02 1.06637e+01 1.97597e-04 DD step 28615999 load imb.: force 17.9% Step Time Lambda 28616000 572320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17784e+03 1.21405e+04 1.89425e+01 7.10549e+01 -9.14420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51193e+04 -1.53218e+04 -1.26475e+05 3.09882e+04 -9.54866e+04 Temperature Pressure (bar) Constr. rmsd 2.96418e+02 -1.42895e+01 1.88747e-04 DD step 28616499 load imb.: force 17.0% Step Time Lambda 28616500 572330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08498e+03 1.21170e+04 2.28539e+01 5.90399e+01 -9.07876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53294e+04 -1.52378e+04 -1.26071e+05 3.16303e+04 -9.44406e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 5.09733e+01 1.96910e-04 DD step 28616999 load imb.: force 20.4% Step Time Lambda 28617000 572340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21414e+03 1.24623e+04 3.74369e+01 5.50332e+01 -9.12279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49760e+04 -1.54025e+04 -1.25838e+05 3.14534e+04 -9.43841e+04 Temperature Pressure (bar) Constr. rmsd 3.00867e+02 3.71417e+01 1.91612e-04 DD step 28617499 load imb.: force 21.7% Step Time Lambda 28617500 572350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09626e+03 1.20870e+04 2.76772e+01 5.93958e+01 -9.13704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45384e+04 -1.53443e+04 -1.25983e+05 3.09106e+04 -9.50722e+04 Temperature Pressure (bar) Constr. rmsd 2.95675e+02 -1.34442e+01 1.96835e-04 DD step 28617999 load imb.: force 20.3% Step Time Lambda 28618000 572360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98865e+03 1.19771e+04 2.93194e+01 7.98379e+01 -9.12874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39448e+04 -1.50213e+04 -1.25179e+05 3.14205e+04 -9.37582e+04 Temperature Pressure (bar) Constr. rmsd 3.00552e+02 -6.69482e+01 1.94413e-04 DD step 28618499 load imb.: force 19.9% Step Time Lambda 28618500 572370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22596e+03 1.22429e+04 2.50065e+01 5.96951e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44708e+04 -1.53490e+04 -1.25562e+05 3.14804e+04 -9.40819e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 -3.81407e+01 1.95433e-04 DD step 28618999 load imb.: force 19.6% Step Time Lambda 28619000 572380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11132e+03 1.22748e+04 3.70524e+01 6.68615e+01 -9.12646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47546e+04 -1.53125e+04 -1.25842e+05 3.13952e+04 -9.44464e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 5.29213e+01 2.05117e-04 DD step 28619499 load imb.: force 19.1% Step Time Lambda 28619500 572390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01625e+03 1.25500e+04 3.01101e+01 5.88884e+01 -9.03423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53795e+04 -1.53500e+04 -1.25416e+05 3.12952e+04 -9.41213e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 1.08417e+02 1.93265e-04 DD step 28619999 load imb.: force 19.3% Step Time Lambda 28620000 572400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09454e+03 1.22046e+04 3.25365e+01 4.69368e+01 -9.14153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45217e+04 -1.51687e+04 -1.25727e+05 3.17604e+04 -9.39666e+04 Temperature Pressure (bar) Constr. rmsd 3.03804e+02 -3.08964e+01 1.85116e-04 DD step 28620499 load imb.: force 19.2% Step Time Lambda 28620500 572410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10681e+03 1.21755e+04 2.53241e+01 7.37688e+01 -9.15083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47826e+04 -1.53625e+04 -1.26272e+05 3.11788e+04 -9.50932e+04 Temperature Pressure (bar) Constr. rmsd 2.98241e+02 -2.37998e+01 1.87801e-04 DD step 28620999 load imb.: force 18.9% Step Time Lambda 28621000 572420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93924e+03 1.25151e+04 4.90348e+01 7.32362e+01 -9.10503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49641e+04 -1.53397e+04 -1.25777e+05 3.11751e+04 -9.46023e+04 Temperature Pressure (bar) Constr. rmsd 2.98205e+02 -1.31783e+01 1.93218e-04 DD step 28621499 load imb.: force 18.9% Step Time Lambda 28621500 572430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02835e+03 1.23437e+04 1.99899e+01 5.97380e+01 -9.13290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42402e+04 -1.52029e+04 -1.25320e+05 3.17842e+04 -9.35360e+04 Temperature Pressure (bar) Constr. rmsd 3.04031e+02 -3.37380e+01 2.09660e-04 DD step 28621999 load imb.: force 15.7% Step Time Lambda 28622000 572440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00128e+03 1.22587e+04 2.57081e+01 4.64299e+01 -9.09984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52949e+04 -1.53416e+04 -1.26303e+05 3.13075e+04 -9.49953e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 5.32143e+01 1.91346e-04 DD step 28622499 load imb.: force 16.8% Step Time Lambda 28622500 572450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10442e+03 1.22424e+04 3.64772e+01 5.58458e+01 -9.09136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45873e+04 -1.52846e+04 -1.25346e+05 3.14546e+04 -9.38916e+04 Temperature Pressure (bar) Constr. rmsd 3.00879e+02 -4.02849e+01 1.94263e-04 DD step 28622999 load imb.: force 24.9% Step Time Lambda 28623000 572460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98555e+03 1.24327e+04 4.32371e+01 6.06514e+01 -9.12462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48868e+04 -1.52831e+04 -1.25894e+05 3.14524e+04 -9.44416e+04 Temperature Pressure (bar) Constr. rmsd 3.00858e+02 -1.35916e+01 1.97771e-04 DD step 28623499 load imb.: force 17.1% Step Time Lambda 28623500 572470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09462e+03 1.20521e+04 1.93236e+01 6.57999e+01 -9.14720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40988e+04 -1.50451e+04 -1.25384e+05 3.12667e+04 -9.41174e+04 Temperature Pressure (bar) Constr. rmsd 2.99081e+02 -1.17414e+02 1.97401e-04 DD step 28623999 load imb.: force 17.3% Step Time Lambda 28624000 572480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01309e+03 1.23483e+04 2.81795e+01 4.36154e+01 -9.16593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42246e+04 -1.53606e+04 -1.25811e+05 3.15917e+04 -9.42196e+04 Temperature Pressure (bar) Constr. rmsd 3.02190e+02 1.56633e+00 1.95595e-04 DD step 28624499 load imb.: force 17.1% Step Time Lambda 28624500 572490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16553e+03 1.25259e+04 2.35363e+01 3.88740e+01 -9.15023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58939e+04 -1.54135e+04 -1.27056e+05 3.12402e+04 -9.58156e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 1.16022e+01 1.83081e-04 DD step 28624999 load imb.: force 20.2% Step Time Lambda 28625000 572500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03273e+03 1.23262e+04 3.98333e+01 6.83271e+01 -9.21160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47913e+04 -1.52803e+04 -1.26720e+05 3.13639e+04 -9.53565e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 1.72679e+01 1.91916e-04 DD step 28625499 load imb.: force 16.5% Step Time Lambda 28625500 572510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20704e+03 1.23745e+04 2.36168e+01 6.04656e+01 -9.19133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50001e+04 -1.53557e+04 -1.26604e+05 3.13706e+04 -9.52329e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 -5.65529e+01 1.98639e-04 DD step 28625999 load imb.: force 20.9% Step Time Lambda 28626000 572520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91266e+03 1.22290e+04 1.84022e+01 5.56121e+01 -9.05456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41923e+04 -1.52443e+04 -1.24767e+05 3.16345e+04 -9.31321e+04 Temperature Pressure (bar) Constr. rmsd 3.02599e+02 -8.62279e+01 1.90627e-04 DD step 28626499 load imb.: force 16.8% Step Time Lambda 28626500 572530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07683e+03 1.21294e+04 2.74135e+01 7.70532e+01 -9.13460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44719e+04 -1.52591e+04 -1.25766e+05 3.17531e+04 -9.40133e+04 Temperature Pressure (bar) Constr. rmsd 3.03734e+02 8.38244e+00 1.96215e-04 DD step 28626999 load imb.: force 18.3% Step Time Lambda 28627000 572540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89972e+03 1.22393e+04 3.73440e+01 6.16890e+01 -9.13828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48532e+04 -1.52022e+04 -1.26200e+05 3.11175e+04 -9.50827e+04 Temperature Pressure (bar) Constr. rmsd 2.97654e+02 2.10790e+01 1.97967e-04 DD step 28627499 load imb.: force 20.2% Step Time Lambda 28627500 572550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92483e+03 1.22891e+04 2.77720e+01 4.51334e+01 -9.10669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51245e+04 -1.52846e+04 -1.26189e+05 3.12110e+04 -9.49782e+04 Temperature Pressure (bar) Constr. rmsd 2.98549e+02 1.74624e+01 1.99692e-04 DD step 28627999 load imb.: force 18.0% Step Time Lambda 28628000 572560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00800e+03 1.21516e+04 3.26393e+01 6.35541e+01 -9.06746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55125e+04 -1.53029e+04 -1.26234e+05 3.11631e+04 -9.50712e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 5.32147e+01 1.89209e-04 DD step 28628499 load imb.: force 21.8% Step Time Lambda 28628500 572570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06079e+03 1.20954e+04 5.24609e+01 7.04621e+01 -9.15221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45950e+04 -1.52397e+04 -1.26078e+05 3.16015e+04 -9.44761e+04 Temperature Pressure (bar) Constr. rmsd 3.02283e+02 1.36895e+01 1.94355e-04 DD step 28628999 load imb.: force 18.9% Step Time Lambda 28629000 572580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88736e+03 1.24900e+04 2.90877e+01 6.50650e+01 -9.08177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50769e+04 -1.52925e+04 -1.25716e+05 3.11873e+04 -9.45283e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 -4.16139e+00 1.88524e-04 DD step 28629499 load imb.: force 18.0% Step Time Lambda 28629500 572590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13042e+03 1.24183e+04 4.88655e+01 6.79015e+01 -9.08652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52416e+04 -1.53630e+04 -1.25804e+05 3.14579e+04 -9.43464e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 1.05109e+02 2.03673e-04 DD step 28629999 load imb.: force 18.3% Step Time Lambda 28630000 572600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10267e+03 1.22716e+04 2.11332e+01 6.00843e+01 -9.09693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46229e+04 -1.51867e+04 -1.25323e+05 3.13597e+04 -9.39637e+04 Temperature Pressure (bar) Constr. rmsd 2.99970e+02 -1.16424e+01 1.99976e-04 DD step 28630499 load imb.: force 17.5% Step Time Lambda 28630500 572610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79566e+03 1.20994e+04 5.22746e+01 7.03123e+01 -9.10653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43854e+04 -1.50137e+04 -1.25447e+05 3.16665e+04 -9.37803e+04 Temperature Pressure (bar) Constr. rmsd 3.02905e+02 -1.01374e+01 1.98099e-04 DD step 28630999 load imb.: force 18.8% Step Time Lambda 28631000 572620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03454e+03 1.21002e+04 2.40018e+01 4.97947e+01 -9.09535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48145e+04 -1.49700e+04 -1.25529e+05 3.14441e+04 -9.40853e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 5.43660e+01 1.90295e-04 DD step 28631499 load imb.: force 20.1% Step Time Lambda 28631500 572630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05685e+03 1.22487e+04 2.10751e+01 6.44614e+01 -9.08841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49164e+04 -1.53469e+04 -1.25756e+05 3.16792e+04 -9.40771e+04 Temperature Pressure (bar) Constr. rmsd 3.03027e+02 7.99457e+01 1.92997e-04 DD step 28631999 load imb.: force 19.7% Step Time Lambda 28632000 572640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09452e+03 1.22896e+04 3.14796e+01 5.86676e+01 -9.16906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47271e+04 -1.52064e+04 -1.26150e+05 3.19271e+04 -9.42227e+04 Temperature Pressure (bar) Constr. rmsd 3.05398e+02 -1.07571e+01 2.04861e-04 DD step 28632499 load imb.: force 19.4% Step Time Lambda 28632500 572650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13549e+03 1.21112e+04 1.82759e+01 8.05542e+01 -9.12681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39052e+04 -1.52664e+04 -1.25094e+05 3.14798e+04 -9.36145e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 -4.78140e+01 2.00876e-04 DD step 28632999 load imb.: force 19.5% Step Time Lambda 28633000 572660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09728e+03 1.24247e+04 2.19781e+01 7.04379e+01 -9.11079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49474e+04 -1.54805e+04 -1.25921e+05 3.09753e+04 -9.49461e+04 Temperature Pressure (bar) Constr. rmsd 2.96294e+02 -2.34411e+01 1.94860e-04 DD step 28633499 load imb.: force 20.1% Step Time Lambda 28633500 572670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86809e+03 1.21802e+04 3.86882e+01 5.36978e+01 -9.08339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42175e+04 -1.51739e+04 -1.25085e+05 3.17193e+04 -9.33653e+04 Temperature Pressure (bar) Constr. rmsd 3.03411e+02 1.02434e+02 1.93288e-04 DD step 28633999 load imb.: force 19.7% Step Time Lambda 28634000 572680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04522e+03 1.22185e+04 3.12948e+01 6.30051e+01 -9.14232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47200e+04 -1.52066e+04 -1.25992e+05 3.11371e+04 -9.48547e+04 Temperature Pressure (bar) Constr. rmsd 2.97842e+02 -1.46591e+01 1.90653e-04 DD step 28634499 load imb.: force 20.2% Step Time Lambda 28634500 572690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97398e+03 1.22850e+04 3.78619e+01 8.01090e+01 -9.11291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46576e+04 -1.52824e+04 -1.25692e+05 3.14432e+04 -9.42489e+04 Temperature Pressure (bar) Constr. rmsd 3.00769e+02 -5.82989e-01 2.00176e-04 DD step 28634999 load imb.: force 18.6% Step Time Lambda 28635000 572700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28071e+03 1.21540e+04 3.80952e+01 6.18613e+01 -9.06468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51847e+04 -1.53453e+04 -1.25642e+05 3.14355e+04 -9.42067e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 -6.11538e+01 2.19047e-04 DD step 28635499 load imb.: force 19.6% Step Time Lambda 28635500 572710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07853e+03 1.21584e+04 3.94098e+01 6.18884e+01 -9.09803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50201e+04 -1.52168e+04 -1.25879e+05 3.16467e+04 -9.42323e+04 Temperature Pressure (bar) Constr. rmsd 3.02716e+02 -2.36661e+00 2.04400e-04 DD step 28635999 load imb.: force 17.2% Step Time Lambda 28636000 572720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30004e+03 1.20216e+04 2.14052e+01 9.30852e+01 -9.14646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41599e+04 -1.51916e+04 -1.25380e+05 3.07215e+04 -9.46584e+04 Temperature Pressure (bar) Constr. rmsd 2.93866e+02 -3.24712e+00 1.90225e-04 DD step 28636499 load imb.: force 22.8% Step Time Lambda 28636500 572730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00462e+03 1.23327e+04 3.54672e+01 5.84126e+01 -9.15833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49834e+04 -1.51393e+04 -1.26275e+05 3.14769e+04 -9.47979e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 -6.59449e+01 1.97370e-04 DD step 28636999 load imb.: force 19.6% Step Time Lambda 28637000 572740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92488e+03 1.24203e+04 5.13263e+01 6.37343e+01 -9.09056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55148e+04 -1.52569e+04 -1.26217e+05 3.13536e+04 -9.48635e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 -4.55428e+01 1.93427e-04 DD step 28637499 load imb.: force 20.5% Step Time Lambda 28637500 572750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06039e+03 1.22557e+04 2.43321e+01 6.20155e+01 -9.13269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45967e+04 -1.52448e+04 -1.25766e+05 3.16568e+04 -9.41091e+04 Temperature Pressure (bar) Constr. rmsd 3.02813e+02 -4.94502e+00 1.94652e-04 DD step 28637999 load imb.: force 19.5% Step Time Lambda 28638000 572760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96424e+03 1.21760e+04 3.26076e+01 7.27288e+01 -9.09332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45639e+04 -1.51713e+04 -1.25423e+05 3.14957e+04 -9.39271e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 -1.01427e+00 1.87273e-04 DD step 28638499 load imb.: force 17.6% Step Time Lambda 28638500 572770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17882e+03 1.21879e+04 3.68646e+01 8.06623e+01 -9.13260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48512e+04 -1.52049e+04 -1.25898e+05 3.09852e+04 -9.49127e+04 Temperature Pressure (bar) Constr. rmsd 2.96389e+02 2.33723e+01 1.92464e-04 DD step 28638999 load imb.: force 19.8% Step Time Lambda 28639000 572780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98067e+03 1.21355e+04 3.10588e+01 7.12177e+01 -9.10937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50916e+04 -1.53213e+04 -1.26288e+05 3.17039e+04 -9.45842e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 3.86441e+01 2.02481e-04 DD step 28639499 load imb.: force 15.5% Step Time Lambda 28639500 572790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95771e+03 1.24243e+04 2.77134e+01 5.05613e+01 -9.14051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48570e+04 -1.52862e+04 -1.26088e+05 3.15342e+04 -9.45537e+04 Temperature Pressure (bar) Constr. rmsd 3.01640e+02 5.06205e+01 1.91586e-04 DD step 28639999 load imb.: force 17.5% Step Time Lambda 28640000 572800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21213e+03 1.23262e+04 3.68815e+01 4.97756e+01 -9.11833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48854e+04 -1.53088e+04 -1.25752e+05 3.12895e+04 -9.44630e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 -1.99312e+01 1.89631e-04 DD step 28640499 load imb.: force 19.8% Step Time Lambda 28640500 572810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20283e+03 1.21239e+04 2.35869e+01 5.28850e+01 -9.13339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45806e+04 -1.51920e+04 -1.25703e+05 3.13994e+04 -9.43039e+04 Temperature Pressure (bar) Constr. rmsd 3.00351e+02 -2.04155e+01 1.86759e-04 DD step 28640999 load imb.: force 18.1% Step Time Lambda 28641000 572820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11834e+03 1.22342e+04 2.14312e+01 5.18497e+01 -9.07028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48194e+04 -1.52572e+04 -1.25354e+05 3.14309e+04 -9.39227e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 4.77016e+01 1.92480e-04 DD step 28641499 load imb.: force 18.3% Step Time Lambda 28641500 572830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01801e+03 1.23279e+04 2.32857e+01 6.70452e+01 -9.12014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49021e+04 -1.54733e+04 -1.26141e+05 3.18689e+04 -9.42717e+04 Temperature Pressure (bar) Constr. rmsd 3.04841e+02 -2.32660e+00 2.02878e-04 DD step 28641999 load imb.: force 17.6% Step Time Lambda 28642000 572840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29821e+03 1.21058e+04 4.31104e+01 6.81811e+01 -9.10531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45441e+04 -1.53708e+04 -1.25453e+05 3.17771e+04 -9.36756e+04 Temperature Pressure (bar) Constr. rmsd 3.03963e+02 4.41750e+01 1.95629e-04 DD step 28642499 load imb.: force 20.0% Step Time Lambda 28642500 572850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09871e+03 1.24083e+04 3.33787e+01 8.33147e+01 -9.10009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54741e+04 -1.52925e+04 -1.26144e+05 3.16537e+04 -9.44900e+04 Temperature Pressure (bar) Constr. rmsd 3.02783e+02 2.47505e+01 1.95748e-04 DD step 28642999 load imb.: force 20.0% Step Time Lambda 28643000 572860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93597e+03 1.21804e+04 3.16231e+01 6.18315e+01 -9.15891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42296e+04 -1.51474e+04 -1.25756e+05 3.08566e+04 -9.48997e+04 Temperature Pressure (bar) Constr. rmsd 2.95158e+02 -7.81616e+01 2.01876e-04 DD step 28643499 load imb.: force 18.5% Step Time Lambda 28643500 572870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09091e+03 1.23519e+04 2.62330e+01 6.18565e+01 -9.13041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45125e+04 -1.53892e+04 -1.25675e+05 3.10303e+04 -9.46445e+04 Temperature Pressure (bar) Constr. rmsd 2.96820e+02 6.26030e+01 1.93505e-04 DD step 28643999 load imb.: force 17.3% Step Time Lambda 28644000 572880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02223e+03 1.23110e+04 2.33818e+01 8.67774e+01 -9.08887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46027e+04 -1.53654e+04 -1.25413e+05 3.17606e+04 -9.36529e+04 Temperature Pressure (bar) Constr. rmsd 3.03806e+02 8.48371e+00 1.94578e-04 DD step 28644499 load imb.: force 17.3% Step Time Lambda 28644500 572890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93172e+03 1.22049e+04 2.89504e+01 6.19704e+01 -9.16765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44239e+04 -1.51461e+04 -1.26019e+05 3.09787e+04 -9.50402e+04 Temperature Pressure (bar) Constr. rmsd 2.96327e+02 3.29161e+01 1.86327e-04 DD step 28644999 load imb.: force 19.9% Step Time Lambda 28645000 572900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04396e+03 1.21256e+04 2.49113e+01 7.40929e+01 -9.14001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45773e+04 -1.52144e+04 -1.25923e+05 3.14517e+04 -9.44715e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 5.59831e+01 2.08471e-04 DD step 28645499 load imb.: force 20.6% Step Time Lambda 28645500 572910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00605e+03 1.23111e+04 5.03779e+01 5.60499e+01 -9.11727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60157e+04 -1.53374e+04 -1.27102e+05 3.08569e+04 -9.62452e+04 Temperature Pressure (bar) Constr. rmsd 2.95161e+02 1.92690e+01 2.14348e-04 DD step 28645999 load imb.: force 18.1% Step Time Lambda 28646000 572920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02226e+03 1.24656e+04 2.38750e+01 6.27267e+01 -9.04760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56403e+04 -1.55485e+04 -1.26090e+05 3.12631e+04 -9.48272e+04 Temperature Pressure (bar) Constr. rmsd 2.99047e+02 4.54661e+01 1.93119e-04 DD step 28646499 load imb.: force 17.3% Step Time Lambda 28646500 572930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01315e+03 1.21784e+04 3.16418e+01 7.37444e+01 -9.11714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45972e+04 -1.52807e+04 -1.25752e+05 3.13162e+04 -9.44362e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 1.21625e+02 1.91067e-04 DD step 28646999 load imb.: force 16.7% Step Time Lambda 28647000 572940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90901e+03 1.23912e+04 1.95773e+01 7.65947e+01 -9.14043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51066e+04 -1.53062e+04 -1.26421e+05 3.14206e+04 -9.50001e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 9.69363e+01 1.98797e-04 DD step 28647499 load imb.: force 17.0% Step Time Lambda 28647500 572950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89742e+03 1.22209e+04 3.10356e+01 4.84773e+01 -9.09505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50408e+04 -1.51414e+04 -1.25935e+05 3.12108e+04 -9.47241e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 -5.97212e+01 1.87721e-04 DD step 28647999 load imb.: force 22.2% Step Time Lambda 28648000 572960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03584e+03 1.25251e+04 3.35864e+01 4.78551e+01 -9.10113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53227e+04 -1.53859e+04 -1.26078e+05 3.18717e+04 -9.42059e+04 Temperature Pressure (bar) Constr. rmsd 3.04868e+02 -3.99352e+01 2.05815e-04 DD step 28648499 load imb.: force 18.2% Step Time Lambda 28648500 572970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97412e+03 1.24630e+04 3.40268e+01 5.99032e+01 -9.13025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42809e+04 -1.52727e+04 -1.25325e+05 3.11214e+04 -9.42037e+04 Temperature Pressure (bar) Constr. rmsd 2.97691e+02 -3.57565e+01 1.93365e-04 DD step 28648999 load imb.: force 16.9% Step Time Lambda 28649000 572980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15491e+03 1.20569e+04 2.89015e+01 6.02495e+01 -9.09595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40596e+04 -1.51222e+04 -1.24840e+05 3.15651e+04 -9.32754e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 -3.43426e+00 1.93250e-04 DD step 28649499 load imb.: force 19.2% Step Time Lambda 28649500 572990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13038e+03 1.23016e+04 2.31684e+01 7.22277e+01 -9.12471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50032e+04 -1.52630e+04 -1.25986e+05 3.14722e+04 -9.45137e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 8.38202e+01 2.04780e-04 DD step 28649999 load imb.: force 19.3% Step Time Lambda 28650000 573000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16502e+03 1.22699e+04 2.92791e+01 5.78552e+01 -9.13654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51276e+04 -1.53511e+04 -1.26322e+05 3.10758e+04 -9.52463e+04 Temperature Pressure (bar) Constr. rmsd 2.97255e+02 6.51503e+01 1.97364e-04 DD step 28650499 load imb.: force 19.1% Step Time Lambda 28650500 573010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11430e+03 1.22032e+04 2.49528e+01 7.37344e+01 -9.13320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48597e+04 -1.53009e+04 -1.26076e+05 3.13059e+04 -9.47705e+04 Temperature Pressure (bar) Constr. rmsd 2.99457e+02 9.07691e+00 1.95653e-04 DD step 28650999 load imb.: force 16.3% Step Time Lambda 28651000 573020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04538e+03 1.22406e+04 1.44654e+01 4.34960e+01 -9.10219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51442e+04 -1.52630e+04 -1.26085e+05 3.09619e+04 -9.51233e+04 Temperature Pressure (bar) Constr. rmsd 2.96165e+02 2.35824e+01 1.91291e-04 DD step 28651499 load imb.: force 17.2% Step Time Lambda 28651500 573030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07216e+03 1.20415e+04 4.04129e+01 6.89851e+01 -9.13402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44514e+04 -1.53706e+04 -1.25939e+05 3.12846e+04 -9.46545e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 -2.02128e+01 1.83325e-04 DD step 28651999 load imb.: force 21.3% Step Time Lambda 28652000 573040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13038e+03 1.20760e+04 5.03121e+01 7.15899e+01 -9.13777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44917e+04 -1.53167e+04 -1.25858e+05 3.15077e+04 -9.43500e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 -3.66899e+01 2.00723e-04 DD step 28652499 load imb.: force 18.2% Step Time Lambda 28652500 573050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01644e+03 1.21971e+04 2.25969e+01 4.40430e+01 -9.10928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47493e+04 -1.53694e+04 -1.25931e+05 3.12322e+04 -9.46991e+04 Temperature Pressure (bar) Constr. rmsd 2.98752e+02 2.32148e+01 1.90389e-04 DD step 28652999 load imb.: force 19.7% Step Time Lambda 28653000 573060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04966e+03 1.22315e+04 2.40957e+01 6.30743e+01 -9.18645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45525e+04 -1.51294e+04 -1.26178e+05 3.13241e+04 -9.48540e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 1.21425e+02 1.92076e-04 DD step 28653499 load imb.: force 20.9% Step Time Lambda 28653500 573070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98622e+03 1.20104e+04 4.28920e+01 6.80662e+01 -9.06683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42641e+04 -1.49434e+04 -1.24768e+05 3.12486e+04 -9.35197e+04 Temperature Pressure (bar) Constr. rmsd 2.98908e+02 2.33489e+01 1.91666e-04 DD step 28653999 load imb.: force 17.1% Step Time Lambda 28654000 573080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15685e+03 1.20643e+04 3.64955e+01 4.92143e+01 -9.12693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44404e+04 -1.51409e+04 -1.25544e+05 3.12383e+04 -9.43054e+04 Temperature Pressure (bar) Constr. rmsd 2.98810e+02 7.51027e+01 2.03624e-04 DD step 28654499 load imb.: force 18.0% Step Time Lambda 28654500 573090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01194e+03 1.20396e+04 3.84789e+01 5.96613e+01 -9.10345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45061e+04 -1.53230e+04 -1.25714e+05 3.12973e+04 -9.44166e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 1.27989e+01 1.86376e-04 DD step 28654999 load imb.: force 17.7% Step Time Lambda 28655000 573100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97307e+03 1.22957e+04 3.45796e+01 6.82292e+01 -9.18323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42153e+04 -1.53356e+04 -1.26012e+05 3.15495e+04 -9.44622e+04 Temperature Pressure (bar) Constr. rmsd 3.01786e+02 2.85177e+01 1.92400e-04 DD step 28655499 load imb.: force 20.5% Step Time Lambda 28655500 573110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90843e+03 1.22743e+04 3.79783e+01 4.57929e+01 -9.12209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43638e+04 -1.52414e+04 -1.25560e+05 3.13198e+04 -9.42398e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 -3.77306e+00 1.87323e-04 DD step 28655999 load imb.: force 18.5% Step Time Lambda 28656000 573120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00755e+03 1.22152e+04 2.34360e+01 4.79216e+01 -9.08005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52604e+04 -1.51378e+04 -1.25905e+05 3.17430e+04 -9.41617e+04 Temperature Pressure (bar) Constr. rmsd 3.03637e+02 -3.16649e+00 1.91033e-04 DD step 28656499 load imb.: force 19.5% Step Time Lambda 28656500 573130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17984e+03 1.22216e+04 2.08957e+01 4.44283e+01 -9.10860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49152e+04 -1.53300e+04 -1.25864e+05 3.09364e+04 -9.49281e+04 Temperature Pressure (bar) Constr. rmsd 2.95921e+02 -3.95106e+01 1.97853e-04 DD step 28656999 load imb.: force 18.2% Step Time Lambda 28657000 573140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06721e+03 1.21923e+04 1.69280e+01 7.39037e+01 -9.11276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45138e+04 -1.53422e+04 -1.25633e+05 3.14734e+04 -9.41598e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 1.48090e+00 1.92554e-04 DD step 28657499 load imb.: force 20.4% Step Time Lambda 28657500 573150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01182e+03 1.22625e+04 4.28403e+01 8.54564e+01 -9.09370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50890e+04 -1.52929e+04 -1.25916e+05 3.13119e+04 -9.46044e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 9.29670e+01 2.00428e-04 DD step 28657999 load imb.: force 17.1% Step Time Lambda 28658000 573160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05165e+03 1.20936e+04 2.52675e+01 4.99703e+01 -9.10666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49886e+04 -1.52035e+04 -1.26038e+05 3.12490e+04 -9.47893e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 5.56597e+01 1.83026e-04 DD step 28658499 load imb.: force 18.1% Step Time Lambda 28658500 573170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05804e+03 1.22495e+04 2.34687e+01 7.39563e+01 -9.10854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51107e+04 -1.53067e+04 -1.26098e+05 3.11990e+04 -9.48987e+04 Temperature Pressure (bar) Constr. rmsd 2.98433e+02 -1.88311e+01 1.93375e-04 DD step 28658999 load imb.: force 16.6% Step Time Lambda 28659000 573180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06574e+03 1.23625e+04 3.51217e+01 7.57296e+01 -9.14610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49253e+04 -1.52546e+04 -1.26102e+05 3.15285e+04 -9.45732e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 5.43676e+01 2.05209e-04 DD step 28659499 load imb.: force 18.6% Step Time Lambda 28659500 573190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01807e+03 1.22532e+04 2.08737e+01 7.56330e+01 -9.12331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46967e+04 -1.53308e+04 -1.25893e+05 3.10480e+04 -9.48448e+04 Temperature Pressure (bar) Constr. rmsd 2.96990e+02 1.13728e+01 2.07330e-04 DD step 28659999 load imb.: force 21.5% Step Time Lambda 28660000 573200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03572e+03 1.21436e+04 3.79303e+01 5.26293e+01 -9.11261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51943e+04 -1.52816e+04 -1.26332e+05 3.18324e+04 -9.44998e+04 Temperature Pressure (bar) Constr. rmsd 3.04492e+02 -2.41999e+01 1.92703e-04 DD step 28660499 load imb.: force 20.1% Step Time Lambda 28660500 573210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04337e+03 1.22596e+04 2.78372e+01 6.94737e+01 -9.12816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54893e+04 -1.53693e+04 -1.26740e+05 3.12776e+04 -9.54622e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 2.07590e+01 1.90937e-04 DD step 28660999 load imb.: force 19.8% Step Time Lambda 28661000 573220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93003e+03 1.23644e+04 2.76974e+01 6.76090e+01 -9.14707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51287e+04 -1.52223e+04 -1.26432e+05 3.15279e+04 -9.49040e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 6.27229e+01 2.00098e-04 DD step 28661499 load imb.: force 18.8% Step Time Lambda 28661500 573230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29901e+03 1.21377e+04 3.31467e+01 4.45523e+01 -9.14552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44975e+04 -1.52090e+04 -1.25647e+05 3.10048e+04 -9.46425e+04 Temperature Pressure (bar) Constr. rmsd 2.96576e+02 -1.04442e+02 1.88408e-04 DD step 28661999 load imb.: force 17.9% Step Time Lambda 28662000 573240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06292e+03 1.23186e+04 2.33554e+01 5.99222e+01 -9.09463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54267e+04 -1.53050e+04 -1.26213e+05 3.17911e+04 -9.44221e+04 Temperature Pressure (bar) Constr. rmsd 3.04098e+02 -9.88673e-01 1.99275e-04 DD step 28662499 load imb.: force 20.0% Step Time Lambda 28662500 573250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11729e+03 1.21809e+04 1.83834e+01 6.28952e+01 -9.04702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50304e+04 -1.52568e+04 -1.25378e+05 3.14259e+04 -9.39520e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 1.29856e+02 1.96218e-04 DD step 28662999 load imb.: force 20.6% Step Time Lambda 28663000 573260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97684e+03 1.21613e+04 2.10415e+01 4.46759e+01 -9.08549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43809e+04 -1.52058e+04 -1.25238e+05 3.18506e+04 -9.33870e+04 Temperature Pressure (bar) Constr. rmsd 3.04667e+02 -1.51599e+01 1.98409e-04 DD step 28663499 load imb.: force 20.1% Step Time Lambda 28663500 573270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99902e+03 1.23321e+04 3.49766e+01 5.16752e+01 -9.15564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51932e+04 -1.54175e+04 -1.26749e+05 3.12812e+04 -9.54683e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 -7.72081e+01 1.91201e-04 DD step 28663999 load imb.: force 17.7% Step Time Lambda 28664000 573280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98079e+03 1.23495e+04 2.61441e+01 6.76214e+01 -9.09636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47203e+04 -1.52453e+04 -1.25505e+05 3.16571e+04 -9.38481e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 3.14658e+01 2.07127e-04 DD step 28664499 load imb.: force 19.4% Step Time Lambda 28664500 573290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91943e+03 1.22395e+04 3.29952e+01 5.36556e+01 -9.12903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46382e+04 -1.51454e+04 -1.25828e+05 3.11697e+04 -9.46587e+04 Temperature Pressure (bar) Constr. rmsd 2.98153e+02 3.59568e+01 2.11452e-04 DD step 28664999 load imb.: force 17.7% Step Time Lambda 28665000 573300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06022e+03 1.22910e+04 2.78651e+01 7.91514e+01 -9.12644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45977e+04 -1.54542e+04 -1.25858e+05 3.17611e+04 -9.40970e+04 Temperature Pressure (bar) Constr. rmsd 3.03810e+02 -8.44254e+01 1.99986e-04 DD step 28665499 load imb.: force 21.0% Step Time Lambda 28665500 573310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09652e+03 1.21647e+04 2.67967e+01 8.89959e+01 -9.16661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47066e+04 -1.51981e+04 -1.26194e+05 3.10275e+04 -9.51663e+04 Temperature Pressure (bar) Constr. rmsd 2.96793e+02 5.89193e+01 1.90492e-04 DD step 28665999 load imb.: force 15.9% Step Time Lambda 28666000 573320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22555e+03 1.23047e+04 2.46660e+01 7.03577e+01 -9.16154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46607e+04 -1.54067e+04 -1.26058e+05 3.11734e+04 -9.48841e+04 Temperature Pressure (bar) Constr. rmsd 2.98189e+02 -9.14690e+01 2.00408e-04 DD step 28666499 load imb.: force 17.4% Step Time Lambda 28666500 573330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08647e+03 1.20432e+04 2.16837e+01 7.57453e+01 -9.14055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44049e+04 -1.51130e+04 -1.25696e+05 3.10323e+04 -9.46640e+04 Temperature Pressure (bar) Constr. rmsd 2.96839e+02 -1.30880e+02 1.90105e-04 DD step 28666999 load imb.: force 18.2% Step Time Lambda 28667000 573340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13092e+03 1.21402e+04 2.98617e+01 9.81955e+01 -9.14889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48160e+04 -1.52524e+04 -1.26158e+05 3.17166e+04 -9.44415e+04 Temperature Pressure (bar) Constr. rmsd 3.03385e+02 1.29805e+01 1.96457e-04 DD step 28667499 load imb.: force 18.0% Step Time Lambda 28667500 573350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21589e+03 1.22295e+04 4.78254e+01 5.20370e+01 -9.09175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52381e+04 -1.53467e+04 -1.25957e+05 3.06298e+04 -9.53272e+04 Temperature Pressure (bar) Constr. rmsd 2.92989e+02 -5.08628e+01 1.97576e-04 DD step 28667999 load imb.: force 15.9% Step Time Lambda 28668000 573360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21730e+03 1.23922e+04 2.44344e+01 6.63197e+01 -9.15075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48575e+04 -1.53470e+04 -1.26012e+05 3.14731e+04 -9.45387e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 -5.82899e+01 2.06382e-04 DD step 28668499 load imb.: force 19.2% Step Time Lambda 28668500 573370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01227e+03 1.21573e+04 3.21934e+01 5.91325e+01 -9.12253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48511e+04 -1.52310e+04 -1.26047e+05 3.14724e+04 -9.45741e+04 Temperature Pressure (bar) Constr. rmsd 3.01049e+02 -1.44957e+01 1.97082e-04 DD step 28668999 load imb.: force 19.5% Step Time Lambda 28669000 573380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13219e+03 1.24630e+04 3.12231e+01 5.07488e+01 -9.11729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47882e+04 -1.53917e+04 -1.25676e+05 3.12515e+04 -9.44241e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 6.03007e+01 1.94629e-04 DD step 28669499 load imb.: force 20.5% Step Time Lambda 28669500 573390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20734e+03 1.24570e+04 4.35643e+01 7.80110e+01 -9.09950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49974e+04 -1.54328e+04 -1.25639e+05 3.13044e+04 -9.43349e+04 Temperature Pressure (bar) Constr. rmsd 2.99442e+02 -8.17308e+00 2.15016e-04 DD step 28669999 load imb.: force 18.9% Step Time Lambda 28670000 573400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08261e+03 1.22871e+04 3.12091e+01 7.14805e+01 -9.08222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50760e+04 -1.51899e+04 -1.25616e+05 3.15747e+04 -9.40410e+04 Temperature Pressure (bar) Constr. rmsd 3.02027e+02 -7.58187e+00 1.92921e-04 DD step 28670499 load imb.: force 17.7% Step Time Lambda 28670500 573410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19483e+03 1.23755e+04 3.60834e+01 5.62910e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50391e+04 -1.53537e+04 -1.25888e+05 3.17883e+04 -9.41002e+04 Temperature Pressure (bar) Constr. rmsd 3.04070e+02 -4.49407e+01 1.97809e-04 DD step 28670999 load imb.: force 19.6% Step Time Lambda 28671000 573420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26012e+03 1.20974e+04 2.76932e+01 7.37672e+01 -9.09408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45283e+04 -1.52874e+04 -1.25298e+05 3.09761e+04 -9.43214e+04 Temperature Pressure (bar) Constr. rmsd 2.96301e+02 8.95780e+01 1.87916e-04 DD step 28671499 load imb.: force 19.3% Step Time Lambda 28671500 573430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20510e+03 1.21087e+04 2.50750e+01 6.59103e+01 -9.09452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48554e+04 -1.52699e+04 -1.25666e+05 3.12691e+04 -9.43966e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 -1.10917e+01 1.88272e-04 DD step 28671999 load imb.: force 18.3% Step Time Lambda 28672000 573440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21139e+03 1.21928e+04 3.30919e+01 7.15004e+01 -9.13527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41373e+04 -1.51631e+04 -1.25144e+05 3.12757e+04 -9.38685e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 -7.62387e+00 1.95327e-04 DD step 28672499 load imb.: force 18.0% Step Time Lambda 28672500 573450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12094e+03 1.22191e+04 2.05273e+01 7.03052e+01 -9.13476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48386e+04 -1.52515e+04 -1.26007e+05 3.12118e+04 -9.47949e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 -1.41347e+01 1.81920e-04 DD step 28672999 load imb.: force 21.6% Step Time Lambda 28673000 573460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12170e+03 1.21979e+04 2.94452e+01 8.05511e+01 -9.12631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45313e+04 -1.51323e+04 -1.25497e+05 3.18956e+04 -9.36016e+04 Temperature Pressure (bar) Constr. rmsd 3.05097e+02 3.54870e+01 1.99944e-04 DD step 28673499 load imb.: force 19.1% Step Time Lambda 28673500 573470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11195e+03 1.23158e+04 2.72142e+01 6.36316e+01 -9.08515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45975e+04 -1.53043e+04 -1.25235e+05 3.16382e+04 -9.35966e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 1.42964e+01 1.96727e-04 DD step 28673999 load imb.: force 18.6% Step Time Lambda 28674000 573480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18470e+03 1.22655e+04 3.63226e+01 6.41409e+01 -9.11989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49804e+04 -1.53089e+04 -1.25938e+05 3.12330e+04 -9.47045e+04 Temperature Pressure (bar) Constr. rmsd 2.98759e+02 4.80426e+01 2.00164e-04 DD step 28674499 load imb.: force 20.0% Step Time Lambda 28674500 573490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00197e+03 1.23197e+04 3.41260e+01 4.55985e+01 -9.08824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48395e+04 -1.52375e+04 -1.25558e+05 3.13347e+04 -9.42233e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 -2.40161e+01 2.00875e-04 DD step 28674999 load imb.: force 18.9% Step Time Lambda 28675000 573500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15121e+03 1.23724e+04 2.41696e+01 6.20041e+01 -9.11168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54275e+04 -1.52359e+04 -1.26170e+05 3.13200e+04 -9.48503e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 2.57036e+01 2.07526e-04 DD step 28675499 load imb.: force 18.0% Step Time Lambda 28675500 573510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84123e+03 1.23442e+04 3.13434e+01 6.43377e+01 -9.08019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49772e+04 -1.51702e+04 -1.25668e+05 3.20749e+04 -9.35931e+04 Temperature Pressure (bar) Constr. rmsd 3.06812e+02 3.16131e+01 1.98456e-04 DD step 28675999 load imb.: force 18.8% Step Time Lambda 28676000 573520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01610e+03 1.23407e+04 4.48439e+01 4.51726e+01 -9.08039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53892e+04 -1.53255e+04 -1.26072e+05 3.11719e+04 -9.48999e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 1.51759e+01 2.01340e-04 DD step 28676499 load imb.: force 17.4% Step Time Lambda 28676500 573530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06285e+03 1.22016e+04 3.58127e+01 6.17945e+01 -9.08470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48986e+04 -1.52304e+04 -1.25614e+05 3.16533e+04 -9.39605e+04 Temperature Pressure (bar) Constr. rmsd 3.02779e+02 -8.81010e+00 2.08865e-04 DD step 28676999 load imb.: force 19.0% Step Time Lambda 28677000 573540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17448e+03 1.21268e+04 3.94646e+01 5.17200e+01 -9.15245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44361e+04 -1.52506e+04 -1.25819e+05 3.13041e+04 -9.45146e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 -2.94458e+01 2.09491e-04 DD step 28677499 load imb.: force 18.7% Step Time Lambda 28677500 573550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04166e+03 1.23356e+04 3.90866e+01 6.10198e+01 -9.09203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53592e+04 -1.52840e+04 -1.26086e+05 3.11672e+04 -9.49190e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 -6.71191e+01 2.01726e-04 DD step 28677999 load imb.: force 17.9% Step Time Lambda 28678000 573560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06020e+03 1.21673e+04 2.75509e+01 6.82548e+01 -9.09816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48215e+04 -1.53469e+04 -1.25827e+05 3.11266e+04 -9.47001e+04 Temperature Pressure (bar) Constr. rmsd 2.97741e+02 4.47289e+01 1.95490e-04 DD step 28678499 load imb.: force 17.8% Step Time Lambda 28678500 573570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76686e+03 1.21879e+04 2.25336e+01 7.52178e+01 -9.07547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47862e+04 -1.50917e+04 -1.25580e+05 3.10071e+04 -9.45729e+04 Temperature Pressure (bar) Constr. rmsd 2.96598e+02 -9.70628e+00 1.88995e-04 DD step 28678999 load imb.: force 20.5% Step Time Lambda 28679000 573580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12280e+03 1.23851e+04 2.26363e+01 5.44372e+01 -9.11725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46943e+04 -1.53191e+04 -1.25601e+05 3.16381e+04 -9.39628e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 -2.00170e+01 2.01250e-04 DD step 28679499 load imb.: force 16.6% Step Time Lambda 28679500 573590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24662e+03 1.22781e+04 3.79462e+01 7.37416e+01 -9.10526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47759e+04 -1.53463e+04 -1.25538e+05 3.11577e+04 -9.43807e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 -1.10977e+02 2.03959e-04 DD step 28679999 load imb.: force 15.5% Step Time Lambda 28680000 573600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95370e+03 1.22704e+04 2.73897e+01 5.68097e+01 -9.07482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46586e+04 -1.52229e+04 -1.25321e+05 3.10690e+04 -9.42524e+04 Temperature Pressure (bar) Constr. rmsd 2.97190e+02 -5.52487e+01 1.86196e-04 DD step 28680499 load imb.: force 16.7% Step Time Lambda 28680500 573610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06325e+03 1.23675e+04 3.06113e+01 5.02802e+01 -9.12958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51845e+04 -1.53860e+04 -1.26355e+05 3.15499e+04 -9.48047e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 4.09880e+01 1.99716e-04 DD step 28680999 load imb.: force 17.1% Step Time Lambda 28681000 573620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05962e+03 1.20588e+04 3.54251e+01 8.11466e+01 -9.11439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36973e+04 -1.51369e+04 -1.24743e+05 3.12107e+04 -9.35324e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 1.20534e+01 1.92869e-04 DD step 28681499 load imb.: force 20.0% Step Time Lambda 28681500 573630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06170e+03 1.22590e+04 2.41247e+01 5.23395e+01 -9.06273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46235e+04 -1.54062e+04 -1.25260e+05 3.11886e+04 -9.40711e+04 Temperature Pressure (bar) Constr. rmsd 2.98334e+02 -7.66379e+01 1.94851e-04 DD step 28681999 load imb.: force 17.8% Step Time Lambda 28682000 573640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03989e+03 1.22068e+04 3.16042e+01 7.19643e+01 -9.16521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50501e+04 -1.52880e+04 -1.26640e+05 3.11894e+04 -9.54505e+04 Temperature Pressure (bar) Constr. rmsd 2.98342e+02 -5.73818e+01 1.97212e-04 DD step 28682499 load imb.: force 17.8% Step Time Lambda 28682500 573650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13305e+03 1.22241e+04 3.57804e+01 4.76051e+01 -9.08907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45490e+04 -1.51738e+04 -1.25173e+05 3.16004e+04 -9.35725e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 -5.00518e+01 1.97775e-04 DD step 28682999 load imb.: force 19.0% Step Time Lambda 28683000 573660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22637e+03 1.25506e+04 4.86254e+01 5.20095e+01 -9.10097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50890e+04 -1.53374e+04 -1.25558e+05 3.11124e+04 -9.44460e+04 Temperature Pressure (bar) Constr. rmsd 2.97606e+02 4.54364e+01 2.01262e-04 DD step 28683499 load imb.: force 19.2% Step Time Lambda 28683500 573670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03970e+03 1.21197e+04 2.55182e+01 8.11398e+01 -9.05621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47004e+04 -1.50512e+04 -1.25048e+05 3.10920e+04 -9.39557e+04 Temperature Pressure (bar) Constr. rmsd 2.97410e+02 2.77120e+01 1.88393e-04 DD step 28683999 load imb.: force 19.4% Step Time Lambda 28684000 573680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01245e+03 1.22070e+04 3.21818e+01 7.09301e+01 -9.05997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53206e+04 -1.52466e+04 -1.25844e+05 3.07489e+04 -9.50955e+04 Temperature Pressure (bar) Constr. rmsd 2.94128e+02 -5.58985e+01 1.87957e-04 DD step 28684499 load imb.: force 19.8% Step Time Lambda 28684500 573690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97300e+03 1.22582e+04 5.11105e+01 5.58832e+01 -9.15041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43572e+04 -1.51816e+04 -1.25705e+05 3.12187e+04 -9.44860e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 -6.01862e+01 2.02883e-04 DD step 28684999 load imb.: force 18.9% Step Time Lambda 28685000 573700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01892e+03 1.23157e+04 3.47772e+01 5.89510e+01 -9.10214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50023e+04 -1.53265e+04 -1.25922e+05 3.15411e+04 -9.43807e+04 Temperature Pressure (bar) Constr. rmsd 3.01706e+02 4.16046e+01 2.00582e-04 DD step 28685499 load imb.: force 19.0% Step Time Lambda 28685500 573710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04717e+03 1.24081e+04 3.93320e+01 4.89694e+01 -9.10525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50046e+04 -1.53513e+04 -1.25865e+05 3.11735e+04 -9.46913e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 -9.39797e+00 2.05090e-04 DD step 28685999 load imb.: force 18.1% Step Time Lambda 28686000 573720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08520e+03 1.20716e+04 4.52598e+01 4.73010e+01 -9.12332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43159e+04 -1.52413e+04 -1.25541e+05 3.14140e+04 -9.41271e+04 Temperature Pressure (bar) Constr. rmsd 3.00490e+02 -8.48871e+01 1.96896e-04 DD step 28686499 load imb.: force 16.8% Step Time Lambda 28686500 573730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14999e+03 1.23566e+04 3.60749e+01 6.22479e+01 -9.12762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54682e+04 -1.55041e+04 -1.26644e+05 3.12728e+04 -9.53708e+04 Temperature Pressure (bar) Constr. rmsd 2.99139e+02 2.54327e+01 1.96884e-04 DD step 28686999 load imb.: force 17.9% Step Time Lambda 28687000 573740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26124e+03 1.22823e+04 3.04975e+01 5.89603e+01 -9.14547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53414e+04 -1.55221e+04 -1.26685e+05 3.16811e+04 -9.50040e+04 Temperature Pressure (bar) Constr. rmsd 3.03045e+02 8.11850e+01 1.97771e-04 DD step 28687499 load imb.: force 17.3% Step Time Lambda 28687500 573750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02663e+03 1.23411e+04 3.42908e+01 8.44151e+01 -9.09709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53681e+04 -1.54435e+04 -1.26296e+05 3.15366e+04 -9.47594e+04 Temperature Pressure (bar) Constr. rmsd 3.01663e+02 -7.70382e+00 1.96902e-04 DD step 28687999 load imb.: force 19.8% Step Time Lambda 28688000 573760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00263e+03 1.23602e+04 2.88077e+01 5.66118e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50907e+04 -1.52927e+04 -1.26212e+05 3.15728e+04 -9.46389e+04 Temperature Pressure (bar) Constr. rmsd 3.02009e+02 -1.58485e+01 1.86473e-04 DD step 28688499 load imb.: force 16.1% Step Time Lambda 28688500 573770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96590e+03 1.23463e+04 4.26195e+01 7.42602e+01 -9.07980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47481e+04 -1.53411e+04 -1.25458e+05 3.14630e+04 -9.39951e+04 Temperature Pressure (bar) Constr. rmsd 3.00959e+02 -6.49342e+01 1.93840e-04 DD step 28688999 load imb.: force 22.3% Step Time Lambda 28689000 573780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17359e+03 1.21574e+04 3.68788e+01 3.91240e+01 -9.12135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49684e+04 -1.53685e+04 -1.26143e+05 3.15300e+04 -9.46133e+04 Temperature Pressure (bar) Constr. rmsd 3.01599e+02 -2.11774e+01 2.11843e-04 DD step 28689499 load imb.: force 18.9% Step Time Lambda 28689500 573790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19871e+03 1.21624e+04 2.50041e+01 3.49869e+01 -9.10543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49755e+04 -1.52614e+04 -1.25870e+05 3.15133e+04 -9.43568e+04 Temperature Pressure (bar) Constr. rmsd 3.01440e+02 1.17930e+02 2.10534e-04 DD step 28689999 load imb.: force 23.8% Step Time Lambda 28690000 573800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14475e+03 1.22450e+04 3.90359e+01 5.97754e+01 -9.09505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50989e+04 -1.52709e+04 -1.25832e+05 3.14741e+04 -9.43575e+04 Temperature Pressure (bar) Constr. rmsd 3.01065e+02 4.64611e+00 1.99837e-04 DD step 28690499 load imb.: force 20.0% Step Time Lambda 28690500 573810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93476e+03 1.22754e+04 2.12320e+01 5.70485e+01 -9.04200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48363e+04 -1.51398e+04 -1.25108e+05 3.14596e+04 -9.36481e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 4.86315e+01 1.95541e-04 DD step 28690999 load imb.: force 18.9% Step Time Lambda 28691000 573820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00239e+03 1.22810e+04 3.69518e+01 8.25336e+01 -9.09564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51056e+04 -1.52395e+04 -1.25899e+05 3.10650e+04 -9.48337e+04 Temperature Pressure (bar) Constr. rmsd 2.97152e+02 5.81388e+01 1.90667e-04 DD step 28691499 load imb.: force 24.1% Step Time Lambda 28691500 573830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01717e+03 1.24108e+04 4.79163e+01 4.77717e+01 -9.08682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50839e+04 -1.52885e+04 -1.25717e+05 3.10660e+04 -9.46510e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 1.99640e+01 1.96380e-04 DD step 28691999 load imb.: force 20.3% Step Time Lambda 28692000 573840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20573e+03 1.22080e+04 2.79736e+01 7.18004e+01 -9.14618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40601e+04 -1.51585e+04 -1.25167e+05 3.08199e+04 -9.43470e+04 Temperature Pressure (bar) Constr. rmsd 2.94808e+02 -1.33467e+01 1.88547e-04 DD step 28692499 load imb.: force 21.5% Step Time Lambda 28692500 573850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96805e+03 1.23571e+04 3.30599e+01 5.24752e+01 -9.06834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47771e+04 -1.52937e+04 -1.25344e+05 3.15148e+04 -9.38287e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 4.60474e+01 1.98828e-04 DD step 28692999 load imb.: force 17.2% Step Time Lambda 28693000 573860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04914e+03 1.20278e+04 3.59000e+01 4.31004e+01 -9.08242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45796e+04 -1.51446e+04 -1.25393e+05 3.10511e+04 -9.43414e+04 Temperature Pressure (bar) Constr. rmsd 2.97019e+02 7.09801e+01 1.97061e-04 DD step 28693499 load imb.: force 19.7% Step Time Lambda 28693500 573870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99555e+03 1.21970e+04 3.23809e+01 6.60711e+01 -9.08476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46161e+04 -1.52291e+04 -1.25402e+05 3.15503e+04 -9.38515e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 -7.48320e+01 1.85545e-04 DD step 28693999 load imb.: force 16.8% Step Time Lambda 28694000 573880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18949e+03 1.24105e+04 2.31879e+01 6.39980e+01 -9.12823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50319e+04 -1.53414e+04 -1.25968e+05 3.17138e+04 -9.42546e+04 Temperature Pressure (bar) Constr. rmsd 3.03358e+02 -3.36095e+01 1.94594e-04 DD step 28694499 load imb.: force 18.9% Step Time Lambda 28694500 573890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12073e+03 1.19932e+04 3.09321e+01 5.54433e+01 -9.15127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47110e+04 -1.52041e+04 -1.26227e+05 3.10516e+04 -9.51758e+04 Temperature Pressure (bar) Constr. rmsd 2.97024e+02 -9.91365e+01 1.87862e-04 DD step 28694999 load imb.: force 22.4% Step Time Lambda 28695000 573900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08302e+03 1.22914e+04 2.85801e+01 6.85305e+01 -9.16226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47803e+04 -1.52734e+04 -1.26205e+05 3.11672e+04 -9.50376e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 -4.76546e+01 1.99971e-04 DD step 28695499 load imb.: force 17.2% Step Time Lambda 28695500 573910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89084e+03 1.22733e+04 3.20639e+01 4.02717e+01 -9.09551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49947e+04 -1.52664e+04 -1.25980e+05 3.15471e+04 -9.44327e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 -6.99824e+00 2.04228e-04 DD step 28695999 load imb.: force 21.1% Step Time Lambda 28696000 573920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15924e+03 1.22040e+04 3.20204e+01 6.23639e+01 -9.13256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52609e+04 -1.51703e+04 -1.26299e+05 3.14981e+04 -9.48010e+04 Temperature Pressure (bar) Constr. rmsd 3.01295e+02 7.06221e+01 2.04975e-04 DD step 28696499 load imb.: force 19.6% Step Time Lambda 28696500 573930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09999e+03 1.20968e+04 2.65169e+01 5.70908e+01 -9.05336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46115e+04 -1.51913e+04 -1.25056e+05 3.17098e+04 -9.33462e+04 Temperature Pressure (bar) Constr. rmsd 3.03320e+02 -7.82172e+00 2.01804e-04 DD step 28696999 load imb.: force 20.6% Step Time Lambda 28697000 573940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93927e+03 1.22732e+04 3.31928e+01 6.27136e+01 -9.11769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54255e+04 -1.52573e+04 -1.26551e+05 3.12421e+04 -9.53092e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 -4.75214e+01 1.97667e-04 DD step 28697499 load imb.: force 19.0% Step Time Lambda 28697500 573950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92385e+03 1.22079e+04 4.16976e+01 5.65765e+01 -9.12843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53556e+04 -1.52324e+04 -1.26642e+05 3.16218e+04 -9.50204e+04 Temperature Pressure (bar) Constr. rmsd 3.02478e+02 1.58116e+01 2.03213e-04 DD step 28697999 load imb.: force 19.5% Step Time Lambda 28698000 573960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17016e+03 1.23148e+04 2.57206e+01 7.38813e+01 -9.11724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47302e+04 -1.53503e+04 -1.25668e+05 3.20229e+04 -9.36455e+04 Temperature Pressure (bar) Constr. rmsd 3.06315e+02 -2.52559e+01 1.92245e-04 DD step 28698499 load imb.: force 16.9% Step Time Lambda 28698500 573970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14360e+03 1.20753e+04 2.16650e+01 5.41557e+01 -9.13107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42146e+04 -1.52632e+04 -1.25494e+05 3.14499e+04 -9.40439e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 2.19817e+01 1.89384e-04 DD step 28698999 load imb.: force 20.9% Step Time Lambda 28699000 573980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97777e+03 1.22376e+04 4.34796e+01 6.10902e+01 -9.10052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45424e+04 -1.53085e+04 -1.25536e+05 3.11917e+04 -9.43446e+04 Temperature Pressure (bar) Constr. rmsd 2.98364e+02 1.57915e+01 1.95404e-04 DD step 28699499 load imb.: force 20.7% Step Time Lambda 28699500 573990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14444e+03 1.24432e+04 3.23424e+01 6.44618e+01 -9.12842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55162e+04 -1.54352e+04 -1.26551e+05 3.12578e+04 -9.52933e+04 Temperature Pressure (bar) Constr. rmsd 2.98996e+02 -4.18703e+01 1.90979e-04 DD step 28699999 load imb.: force 18.4% Step Time Lambda 28700000 574000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19263e+03 1.24817e+04 1.84595e+01 5.68629e+01 -9.14140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47793e+04 -1.52358e+04 -1.25679e+05 3.10926e+04 -9.45869e+04 Temperature Pressure (bar) Constr. rmsd 2.97416e+02 -2.85178e+01 1.96480e-04 DD step 28700499 load imb.: force 18.4% Step Time Lambda 28700500 574010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00865e+03 1.23498e+04 2.17338e+01 7.07198e+01 -9.14420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44842e+04 -1.51517e+04 -1.25627e+05 3.09737e+04 -9.46532e+04 Temperature Pressure (bar) Constr. rmsd 2.96279e+02 -6.51033e+01 1.76832e-04 DD step 28700999 load imb.: force 21.0% Step Time Lambda 28701000 574020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90355e+03 1.20852e+04 1.78016e+01 5.57114e+01 -9.09267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46914e+04 -1.51631e+04 -1.25719e+05 3.15261e+04 -9.41928e+04 Temperature Pressure (bar) Constr. rmsd 3.01563e+02 2.60109e+01 1.91852e-04 DD step 28701499 load imb.: force 20.6% Step Time Lambda 28701500 574030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06205e+03 1.24763e+04 2.64826e+01 6.58051e+01 -9.12471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48908e+04 -1.53234e+04 -1.25831e+05 3.10766e+04 -9.47540e+04 Temperature Pressure (bar) Constr. rmsd 2.97263e+02 7.14483e+01 1.86433e-04 DD step 28701999 load imb.: force 21.9% Step Time Lambda 28702000 574040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07463e+03 1.21189e+04 1.78243e+01 9.14687e+01 -9.19087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41371e+04 -1.52025e+04 -1.25945e+05 3.18063e+04 -9.41390e+04 Temperature Pressure (bar) Constr. rmsd 3.04243e+02 6.67933e+00 1.97930e-04 DD step 28702499 load imb.: force 20.6% Step Time Lambda 28702500 574050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96667e+03 1.22919e+04 3.41477e+01 6.27774e+01 -9.11875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49913e+04 -1.53441e+04 -1.26167e+05 3.13248e+04 -9.48427e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -5.70020e+01 1.95649e-04 DD step 28702999 load imb.: force 17.3% Step Time Lambda 28703000 574060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26160e+03 1.23330e+04 3.00907e+01 5.61774e+01 -9.08418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52397e+04 -1.54364e+04 -1.25837e+05 3.15449e+04 -9.42922e+04 Temperature Pressure (bar) Constr. rmsd 3.01742e+02 8.34161e+01 1.88982e-04 DD step 28703499 load imb.: force 17.9% Step Time Lambda 28703500 574070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11430e+03 1.22557e+04 2.69001e+01 7.86671e+01 -9.06387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51606e+04 -1.53925e+04 -1.25716e+05 3.10581e+04 -9.46581e+04 Temperature Pressure (bar) Constr. rmsd 2.97086e+02 -9.75467e+00 1.96691e-04 DD step 28703999 load imb.: force 17.8% Step Time Lambda 28704000 574080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14845e+03 1.20999e+04 3.37978e+01 6.21403e+01 -9.09127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41716e+04 -1.51799e+04 -1.24920e+05 3.15316e+04 -9.33884e+04 Temperature Pressure (bar) Constr. rmsd 3.01615e+02 -4.46641e+01 1.97548e-04 DD step 28704499 load imb.: force 14.6% Step Time Lambda 28704500 574090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91679e+03 1.23433e+04 5.04485e+01 6.17986e+01 -9.10569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47570e+04 -1.51280e+04 -1.25570e+05 3.15739e+04 -9.39957e+04 Temperature Pressure (bar) Constr. rmsd 3.02020e+02 3.39064e+01 1.98447e-04 DD step 28704999 load imb.: force 19.4% Step Time Lambda 28705000 574100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04356e+03 1.23478e+04 2.91938e+01 4.48243e+01 -9.10618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53682e+04 -1.54411e+04 -1.26406e+05 3.14197e+04 -9.49861e+04 Temperature Pressure (bar) Constr. rmsd 3.00544e+02 -1.17984e+01 2.02575e-04 DD step 28705499 load imb.: force 20.3% Step Time Lambda 28705500 574110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07001e+03 1.23832e+04 3.76416e+01 5.70855e+01 -9.10973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50050e+04 -1.53692e+04 -1.25924e+05 3.15105e+04 -9.44130e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 1.17011e+01 2.09066e-04 DD step 28705999 load imb.: force 19.0% Step Time Lambda 28706000 574120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21890e+03 1.22606e+04 4.22042e+01 6.86117e+01 -9.10727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43376e+04 -1.51850e+04 -1.25005e+05 3.14084e+04 -9.35965e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 -7.49148e+01 1.95857e-04 DD step 28706499 load imb.: force 20.2% Step Time Lambda 28706500 574130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04852e+03 1.23439e+04 2.23555e+01 6.04252e+01 -9.13551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46744e+04 -1.53758e+04 -1.25930e+05 3.16023e+04 -9.43279e+04 Temperature Pressure (bar) Constr. rmsd 3.02292e+02 -1.53215e+01 2.06435e-04 DD step 28706999 load imb.: force 18.9% Step Time Lambda 28707000 574140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05075e+03 1.23278e+04 3.45147e+01 6.65377e+01 -9.11303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52028e+04 -1.52788e+04 -1.26132e+05 3.08913e+04 -9.52410e+04 Temperature Pressure (bar) Constr. rmsd 2.95490e+02 -6.98458e+00 1.99587e-04 DD step 28707499 load imb.: force 19.0% Step Time Lambda 28707500 574150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08200e+03 1.21776e+04 3.55590e+01 7.63263e+01 -9.13277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46340e+04 -1.51574e+04 -1.25748e+05 3.13390e+04 -9.44085e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 7.07077e+01 1.94720e-04 DD step 28707999 load imb.: force 18.9% Step Time Lambda 28708000 574160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95353e+03 1.21076e+04 3.46575e+01 9.13422e+01 -9.06386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44656e+04 -1.51827e+04 -1.25100e+05 3.13474e+04 -9.37525e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 -1.89507e+01 1.92433e-04 DD step 28708499 load imb.: force 20.5% Step Time Lambda 28708500 574170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16749e+03 1.22902e+04 4.46773e+01 6.21472e+01 -9.17557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43724e+04 -1.53269e+04 -1.25890e+05 3.14875e+04 -9.44030e+04 Temperature Pressure (bar) Constr. rmsd 3.01193e+02 -4.71943e+01 1.95683e-04 DD step 28708999 load imb.: force 16.7% Step Time Lambda 28709000 574180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21567e+03 1.21817e+04 2.64898e+01 7.69214e+01 -9.16659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48220e+04 -1.52347e+04 -1.26222e+05 3.15143e+04 -9.47074e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 -5.54529e-01 1.92722e-04 DD step 28709499 load imb.: force 19.1% Step Time Lambda 28709500 574190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06571e+03 1.23427e+04 2.52925e+01 5.21537e+01 -9.13097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48413e+04 -1.51782e+04 -1.25843e+05 3.15256e+04 -9.43178e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 -8.27465e-01 2.00648e-04 DD step 28709999 load imb.: force 19.6% Step Time Lambda 28710000 574200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04710e+03 1.22477e+04 4.09353e+01 5.76747e+01 -9.14965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48218e+04 -1.52367e+04 -1.26162e+05 3.15973e+04 -9.45643e+04 Temperature Pressure (bar) Constr. rmsd 3.02243e+02 -1.17995e+02 1.85023e-04 DD step 28710499 load imb.: force 17.0% Step Time Lambda 28710500 574210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97721e+03 1.23692e+04 2.84951e+01 6.81386e+01 -9.12925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49535e+04 -1.51884e+04 -1.25991e+05 3.14593e+04 -9.45321e+04 Temperature Pressure (bar) Constr. rmsd 3.00924e+02 -1.63253e+01 1.96598e-04 DD step 28710999 load imb.: force 22.2% Step Time Lambda 28711000 574220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05248e+03 1.21595e+04 4.52035e+01 7.26995e+01 -9.10053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46905e+04 -1.53806e+04 -1.25747e+05 3.17497e+04 -9.39968e+04 Temperature Pressure (bar) Constr. rmsd 3.03701e+02 7.68165e+01 1.92438e-04 DD step 28711499 load imb.: force 16.8% Step Time Lambda 28711500 574230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11334e+03 1.21307e+04 3.83822e+01 5.20476e+01 -9.12745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46230e+04 -1.51177e+04 -1.25681e+05 3.11466e+04 -9.45342e+04 Temperature Pressure (bar) Constr. rmsd 2.97932e+02 1.10249e+01 1.93705e-04 DD step 28711999 load imb.: force 18.5% Step Time Lambda 28712000 574240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11091e+03 1.22821e+04 4.07496e+01 9.21877e+01 -9.06130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49665e+04 -1.53351e+04 -1.25389e+05 3.12566e+04 -9.41320e+04 Temperature Pressure (bar) Constr. rmsd 2.98984e+02 -1.12851e+01 1.92410e-04 DD step 28712499 load imb.: force 19.4% Step Time Lambda 28712500 574250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13191e+03 1.21227e+04 2.67580e+01 5.95492e+01 -9.09985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47184e+04 -1.53058e+04 -1.25682e+05 3.13291e+04 -9.43528e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 7.44434e+01 1.91103e-04 DD step 28712999 load imb.: force 19.0% Step Time Lambda 28713000 574260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09510e+03 1.20778e+04 3.85911e+01 8.07547e+01 -9.15483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46455e+04 -1.52253e+04 -1.26127e+05 3.13854e+04 -9.47415e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 -4.76093e+01 1.92728e-04 DD step 28713499 load imb.: force 18.3% Step Time Lambda 28713500 574270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29072e+03 1.22819e+04 3.05576e+01 5.72191e+01 -9.18223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47265e+04 -1.53702e+04 -1.26258e+05 3.15398e+04 -9.47186e+04 Temperature Pressure (bar) Constr. rmsd 3.01694e+02 -3.31929e+01 1.88919e-04 DD step 28713999 load imb.: force 21.7% Step Time Lambda 28714000 574280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97845e+03 1.23626e+04 3.10005e+01 6.85318e+01 -9.08645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45671e+04 -1.53928e+04 -1.25384e+05 3.13852e+04 -9.39985e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 -3.32257e+01 1.95501e-04 DD step 28714499 load imb.: force 21.3% Step Time Lambda 28714500 574290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91692e+03 1.21591e+04 2.09001e+01 7.01996e+01 -9.08925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51818e+04 -1.51375e+04 -1.26045e+05 3.15291e+04 -9.45157e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 -7.02087e+00 2.04084e-04 DD step 28714999 load imb.: force 19.5% Step Time Lambda 28715000 574300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82834e+03 1.21801e+04 3.58309e+01 6.00023e+01 -9.08487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48650e+04 -1.51588e+04 -1.25768e+05 3.12288e+04 -9.45393e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 -5.73155e+01 2.01961e-04 DD step 28715499 load imb.: force 20.2% Step Time Lambda 28715500 574310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33400e+03 1.20886e+04 4.09014e+01 6.20047e+01 -9.14131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46483e+04 -1.52124e+04 -1.25748e+05 3.13507e+04 -9.43975e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 5.26869e+01 1.97218e-04 DD step 28715999 load imb.: force 19.0% Step Time Lambda 28716000 574320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02456e+03 1.20307e+04 2.99139e+01 7.89143e+01 -9.13454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39888e+04 -1.50658e+04 -1.25236e+05 3.14923e+04 -9.37436e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 -1.07129e+01 1.89984e-04 DD step 28716499 load imb.: force 20.1% Step Time Lambda 28716500 574330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08488e+03 1.22586e+04 3.99094e+01 5.65291e+01 -9.11797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46117e+04 -1.52822e+04 -1.25634e+05 3.13638e+04 -9.42698e+04 Temperature Pressure (bar) Constr. rmsd 3.00010e+02 2.00835e+01 2.06670e-04 DD step 28716999 load imb.: force 20.5% Step Time Lambda 28717000 574340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98388e+03 1.24393e+04 2.28381e+01 6.25459e+01 -9.08550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53362e+04 -1.52879e+04 -1.25970e+05 3.14430e+04 -9.45275e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 -6.15226e+01 2.00614e-04 DD step 28717499 load imb.: force 19.8% Step Time Lambda 28717500 574350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27346e+03 1.19806e+04 2.97597e+01 5.69225e+01 -9.18419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39917e+04 -1.51017e+04 -1.25595e+05 3.13227e+04 -9.42719e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 1.42155e+00 1.99510e-04 DD step 28717999 load imb.: force 18.6% Step Time Lambda 28718000 574360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21889e+03 1.22843e+04 2.56659e+01 6.61020e+01 -9.08696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44715e+04 -1.52423e+04 -1.24988e+05 3.10778e+04 -9.39107e+04 Temperature Pressure (bar) Constr. rmsd 2.97274e+02 -4.71649e+01 1.91027e-04 DD step 28718499 load imb.: force 18.0% Step Time Lambda 28718500 574370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21919e+03 1.20963e+04 2.51234e+01 6.07425e+01 -9.06321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48216e+04 -1.52654e+04 -1.25318e+05 3.11519e+04 -9.41659e+04 Temperature Pressure (bar) Constr. rmsd 2.97983e+02 -7.80303e+01 1.84627e-04 DD step 28718999 load imb.: force 18.4% Step Time Lambda 28719000 574380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12262e+03 1.24473e+04 3.90574e+01 6.27118e+01 -9.11707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51461e+04 -1.54210e+04 -1.26066e+05 3.12592e+04 -9.48070e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 -6.93234e+01 2.03976e-04 DD step 28719499 load imb.: force 18.8% Step Time Lambda 28719500 574390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16816e+03 1.22933e+04 1.74181e+01 6.46648e+01 -9.12441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46181e+04 -1.52530e+04 -1.25572e+05 3.14545e+04 -9.41172e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 6.45631e+01 2.05428e-04 DD step 28719999 load imb.: force 22.3% Step Time Lambda 28720000 574400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15668e+03 1.20759e+04 3.53539e+01 5.81610e+01 -9.10253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42585e+04 -1.53276e+04 -1.25285e+05 3.13235e+04 -9.39618e+04 Temperature Pressure (bar) Constr. rmsd 2.99624e+02 -2.56420e+01 1.95660e-04 DD step 28720499 load imb.: force 17.8% Step Time Lambda 28720500 574410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16991e+03 1.19586e+04 2.69930e+01 6.04050e+01 -9.08514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39846e+04 -1.50706e+04 -1.24691e+05 3.17387e+04 -9.29520e+04 Temperature Pressure (bar) Constr. rmsd 3.03596e+02 4.91122e+01 1.95383e-04 DD step 28720999 load imb.: force 18.9% Step Time Lambda 28721000 574420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21640e+03 1.20707e+04 2.28243e+01 4.96744e+01 -9.10758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43255e+04 -1.51874e+04 -1.25229e+05 3.13453e+04 -9.38838e+04 Temperature Pressure (bar) Constr. rmsd 2.99833e+02 -3.95595e+01 1.91374e-04 DD step 28721499 load imb.: force 20.8% Step Time Lambda 28721500 574430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00409e+03 1.22635e+04 2.30903e+01 7.10428e+01 -9.11011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47904e+04 -1.53336e+04 -1.25863e+05 3.11535e+04 -9.47098e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 -2.24374e+00 1.92672e-04 DD step 28721999 load imb.: force 18.3% Step Time Lambda 28722000 574440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05653e+03 1.21636e+04 2.53603e+01 5.86051e+01 -9.12468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47000e+04 -1.51829e+04 -1.25826e+05 3.12904e+04 -9.45351e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 -4.25715e+00 2.00406e-04 DD step 28722499 load imb.: force 21.8% Step Time Lambda 28722500 574450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08582e+03 1.20843e+04 2.08350e+01 4.74297e+01 -9.10285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44569e+04 -1.51986e+04 -1.25446e+05 3.13409e+04 -9.41047e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 -1.22367e+01 1.90462e-04 DD step 28722999 load imb.: force 20.3% Step Time Lambda 28723000 574460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13271e+03 1.20913e+04 2.46289e+01 6.28685e+01 -9.08742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48674e+04 -1.51875e+04 -1.25618e+05 3.13194e+04 -9.42981e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 4.75367e+01 1.89691e-04 DD step 28723499 load imb.: force 21.9% Step Time Lambda 28723500 574470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92241e+03 1.22615e+04 3.57951e+01 5.81741e+01 -9.09769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44471e+04 -1.52264e+04 -1.25373e+05 3.20142e+04 -9.33584e+04 Temperature Pressure (bar) Constr. rmsd 3.06231e+02 -9.58285e+01 2.08384e-04 DD step 28723999 load imb.: force 18.4% Step Time Lambda 28724000 574480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07080e+03 1.21866e+04 3.50746e+01 5.89552e+01 -9.09557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47734e+04 -1.53647e+04 -1.25742e+05 3.11584e+04 -9.45841e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 -4.81645e+01 1.94279e-04 DD step 28724499 load imb.: force 19.7% Step Time Lambda 28724500 574490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20070e+03 1.21731e+04 1.79830e+01 6.70277e+01 -9.13249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49895e+04 -1.52116e+04 -1.26067e+05 3.13987e+04 -9.46684e+04 Temperature Pressure (bar) Constr. rmsd 3.00344e+02 4.87034e+01 1.89319e-04 DD step 28724999 load imb.: force 18.3% Step Time Lambda 28725000 574500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20765e+03 1.23766e+04 2.44217e+01 7.38918e+01 -9.13108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51574e+04 -1.52927e+04 -1.26078e+05 3.11543e+04 -9.49240e+04 Temperature Pressure (bar) Constr. rmsd 2.98006e+02 -3.28970e+01 1.96116e-04 DD step 28725499 load imb.: force 20.1% Step Time Lambda 28725500 574510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19765e+03 1.20818e+04 2.21230e+01 6.95644e+01 -9.14027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44248e+04 -1.52010e+04 -1.25657e+05 3.14885e+04 -9.41688e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 9.59873e+01 1.93871e-04 DD step 28725999 load imb.: force 17.9% Step Time Lambda 28726000 574520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02148e+03 1.22407e+04 3.58211e+01 3.90499e+01 -9.11896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51076e+04 -1.52804e+04 -1.26241e+05 3.16587e+04 -9.45819e+04 Temperature Pressure (bar) Constr. rmsd 3.02831e+02 -7.15127e+01 1.95065e-04 DD step 28726499 load imb.: force 18.3% Step Time Lambda 28726500 574530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19283e+03 1.23091e+04 2.68638e+01 5.32894e+01 -9.12528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47554e+04 -1.52350e+04 -1.25661e+05 3.19721e+04 -9.36890e+04 Temperature Pressure (bar) Constr. rmsd 3.05829e+02 3.12298e+01 2.10707e-04 DD step 28726999 load imb.: force 18.7% Step Time Lambda 28727000 574540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06399e+03 1.22076e+04 2.41373e+01 4.41678e+01 -9.09479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48714e+04 -1.53871e+04 -1.25867e+05 3.14545e+04 -9.44120e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 2.24200e+01 2.15320e-04 DD step 28727499 load imb.: force 26.0% Step Time Lambda 28727500 574550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04077e+03 1.21450e+04 3.25065e+01 3.72853e+01 -9.10155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47948e+04 -1.52867e+04 -1.25841e+05 3.14657e+04 -9.43757e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 8.59587e+01 2.04985e-04 DD step 28727999 load imb.: force 23.1% Step Time Lambda 28728000 574560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95885e+03 1.22538e+04 1.80554e+01 5.36950e+01 -9.08690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52333e+04 -1.53205e+04 -1.26138e+05 3.14805e+04 -9.46579e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 2.75372e+01 2.03244e-04 DD step 28728499 load imb.: force 20.6% Step Time Lambda 28728500 574570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01569e+03 1.22039e+04 3.65103e+01 7.08132e+01 -9.09604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48714e+04 -1.52486e+04 -1.25753e+05 3.13379e+04 -9.44155e+04 Temperature Pressure (bar) Constr. rmsd 2.99763e+02 2.17818e+01 1.95984e-04 DD step 28728999 load imb.: force 19.1% Step Time Lambda 28729000 574580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13000e+03 1.23772e+04 2.83826e+01 5.91129e+01 -9.08316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53928e+04 -1.52739e+04 -1.25904e+05 3.18976e+04 -9.40061e+04 Temperature Pressure (bar) Constr. rmsd 3.05117e+02 -3.61997e+01 2.07455e-04 DD step 28729499 load imb.: force 22.1% Step Time Lambda 28729500 574590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01486e+03 1.20876e+04 3.53732e+01 6.36762e+01 -9.12638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45353e+04 -1.50928e+04 -1.25690e+05 3.15594e+04 -9.41309e+04 Temperature Pressure (bar) Constr. rmsd 3.01882e+02 5.90772e+01 1.96821e-04 DD step 28729999 load imb.: force 18.2% Step Time Lambda 28730000 574600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04432e+03 1.23607e+04 2.81742e+01 4.74074e+01 -9.13041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53404e+04 -1.51740e+04 -1.26338e+05 3.10639e+04 -9.52741e+04 Temperature Pressure (bar) Constr. rmsd 2.97141e+02 3.63614e+01 2.00213e-04 DD step 28730499 load imb.: force 19.6% Step Time Lambda 28730500 574610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17837e+03 1.23731e+04 3.07844e+01 5.60686e+01 -9.09025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51739e+04 -1.54565e+04 -1.25895e+05 3.08190e+04 -9.50756e+04 Temperature Pressure (bar) Constr. rmsd 2.94799e+02 -5.69377e+00 1.82228e-04 DD step 28730999 load imb.: force 19.9% Step Time Lambda 28731000 574620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86440e+03 1.21191e+04 1.73882e+01 4.37692e+01 -9.06529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47396e+04 -1.51688e+04 -1.25517e+05 3.17605e+04 -9.37563e+04 Temperature Pressure (bar) Constr. rmsd 3.03804e+02 1.26984e+01 1.93779e-04 DD step 28731499 load imb.: force 25.7% Step Time Lambda 28731500 574630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97490e+03 1.21732e+04 1.51979e+01 4.67472e+01 -9.15951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46196e+04 -1.51963e+04 -1.26201e+05 3.16499e+04 -9.45510e+04 Temperature Pressure (bar) Constr. rmsd 3.02747e+02 -6.02633e+01 1.96034e-04 DD step 28731999 load imb.: force 18.5% Step Time Lambda 28732000 574640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12197e+03 1.24349e+04 2.51306e+01 5.91045e+01 -9.01818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54455e+04 -1.53501e+04 -1.25336e+05 3.18082e+04 -9.35282e+04 Temperature Pressure (bar) Constr. rmsd 3.04261e+02 5.58420e+01 1.93732e-04 DD step 28732499 load imb.: force 19.1% Step Time Lambda 28732500 574650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15045e+03 1.20363e+04 3.55559e+01 7.40677e+01 -9.05774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45094e+04 -1.51851e+04 -1.24975e+05 3.10604e+04 -9.39150e+04 Temperature Pressure (bar) Constr. rmsd 2.97108e+02 2.69650e+01 1.87673e-04 DD step 28732999 load imb.: force 17.4% Step Time Lambda 28733000 574660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21790e+03 1.22270e+04 3.43026e+01 5.41352e+01 -9.09953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48554e+04 -1.54254e+04 -1.25743e+05 3.11729e+04 -9.45699e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 -1.03640e+00 1.97338e-04 DD step 28733499 load imb.: force 20.1% Step Time Lambda 28733500 574670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08002e+03 1.22268e+04 3.13872e+01 6.63703e+01 -9.09817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49909e+04 -1.53084e+04 -1.25876e+05 3.11517e+04 -9.47247e+04 Temperature Pressure (bar) Constr. rmsd 2.97981e+02 -3.88566e+01 1.89504e-04 DD step 28733999 load imb.: force 20.8% Step Time Lambda 28734000 574680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21779e+03 1.21704e+04 4.09439e+01 4.09109e+01 -9.16130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44268e+04 -1.53382e+04 -1.25908e+05 3.10036e+04 -9.49044e+04 Temperature Pressure (bar) Constr. rmsd 2.96564e+02 3.97890e+00 1.92218e-04 DD step 28734499 load imb.: force 18.3% Step Time Lambda 28734500 574690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39502e+03 1.22773e+04 1.99171e+01 6.27841e+01 -9.16651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46906e+04 -1.52248e+04 -1.25826e+05 3.12253e+04 -9.46002e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 -2.77017e+01 1.86216e-04 DD step 28734999 load imb.: force 17.6% Step Time Lambda 28735000 574700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95511e+03 1.24938e+04 1.51473e+01 9.51977e+01 -9.15070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57868e+04 -1.55586e+04 -1.27293e+05 3.19512e+04 -9.53421e+04 Temperature Pressure (bar) Constr. rmsd 3.05629e+02 1.85542e+01 1.99551e-04 DD step 28735499 load imb.: force 18.5% Step Time Lambda 28735500 574710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00192e+03 1.21771e+04 2.81848e+01 7.27051e+01 -9.10366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48644e+04 -1.52660e+04 -1.25887e+05 3.16374e+04 -9.42497e+04 Temperature Pressure (bar) Constr. rmsd 3.02627e+02 -3.39134e+01 1.91299e-04 DD step 28735999 load imb.: force 24.1% Step Time Lambda 28736000 574720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24765e+03 1.22857e+04 2.45097e+01 5.03856e+01 -9.13640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46540e+04 -1.54414e+04 -1.25851e+05 3.12611e+04 -9.45901e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 8.72057e+00 2.01478e-04 DD step 28736499 load imb.: force 17.6% Step Time Lambda 28736500 574730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12322e+03 1.20324e+04 2.40667e+01 5.19909e+01 -9.15621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40152e+04 -1.51511e+04 -1.25497e+05 3.15980e+04 -9.38988e+04 Temperature Pressure (bar) Constr. rmsd 3.02251e+02 1.94916e+01 2.03658e-04 DD step 28736999 load imb.: force 19.4% Step Time Lambda 28737000 574740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96656e+03 1.22617e+04 2.64301e+01 6.58719e+01 -9.08486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46704e+04 -1.53676e+04 -1.25566e+05 3.13802e+04 -9.41860e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 -4.15959e+01 1.98189e-04 DD step 28737499 load imb.: force 19.2% Step Time Lambda 28737500 574750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97275e+03 1.23669e+04 2.40192e+01 6.86872e+01 -9.12965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48899e+04 -1.53496e+04 -1.26104e+05 3.13048e+04 -9.47990e+04 Temperature Pressure (bar) Constr. rmsd 2.99445e+02 -5.56643e+01 1.94588e-04 DD step 28737999 load imb.: force 18.8% Step Time Lambda 28738000 574760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07701e+03 1.22368e+04 2.19622e+01 7.84185e+01 -9.14990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45963e+04 -1.51886e+04 -1.25870e+05 3.05679e+04 -9.53017e+04 Temperature Pressure (bar) Constr. rmsd 2.92397e+02 -3.83076e+01 1.87146e-04 DD step 28738499 load imb.: force 18.8% Step Time Lambda 28738500 574770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95907e+03 1.23084e+04 2.92011e+01 4.41061e+01 -9.07291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50514e+04 -1.53636e+04 -1.25803e+05 3.11658e+04 -9.46375e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 5.62243e+01 1.89305e-04 DD step 28738999 load imb.: force 15.0% Step Time Lambda 28739000 574780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14603e+03 1.25104e+04 2.54115e+01 7.08117e+01 -9.11911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57179e+04 -1.53885e+04 -1.26545e+05 3.13718e+04 -9.51730e+04 Temperature Pressure (bar) Constr. rmsd 3.00087e+02 5.71710e+00 1.94712e-04 DD step 28739499 load imb.: force 17.2% Step Time Lambda 28739500 574790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16685e+03 1.23359e+04 3.35768e+01 4.98914e+01 -9.17705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50708e+04 -1.53935e+04 -1.26649e+05 3.15007e+04 -9.51478e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 5.35200e+01 2.11677e-04 DD step 28739999 load imb.: force 20.4% Step Time Lambda 28740000 574800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08258e+03 1.23908e+04 1.72821e+01 6.19774e+01 -9.11702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60113e+04 -1.54125e+04 -1.27041e+05 3.11392e+04 -9.59022e+04 Temperature Pressure (bar) Constr. rmsd 2.97862e+02 -1.24400e+01 1.86248e-04 DD step 28740499 load imb.: force 20.6% Step Time Lambda 28740500 574810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85052e+03 1.22886e+04 2.78046e+01 5.17951e+01 -9.14839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52111e+04 -1.53330e+04 -1.26809e+05 3.07988e+04 -9.60104e+04 Temperature Pressure (bar) Constr. rmsd 2.94606e+02 5.12981e+01 1.86656e-04 DD step 28740999 load imb.: force 18.2% Step Time Lambda 28741000 574820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03422e+03 1.23118e+04 3.04659e+01 5.11845e+01 -9.14307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50406e+04 -1.53150e+04 -1.26359e+05 3.08528e+04 -9.55059e+04 Temperature Pressure (bar) Constr. rmsd 2.95122e+02 4.99231e+00 1.84896e-04 DD step 28741499 load imb.: force 20.7% Step Time Lambda 28741500 574830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13376e+03 1.23313e+04 3.95354e+01 5.56362e+01 -9.12805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54895e+04 -1.53715e+04 -1.26581e+05 3.10839e+04 -9.54973e+04 Temperature Pressure (bar) Constr. rmsd 2.97332e+02 -3.42790e+01 1.89691e-04 DD step 28741999 load imb.: force 24.1% Step Time Lambda 28742000 574840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05849e+03 1.20879e+04 3.54764e+01 6.05617e+01 -9.01915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54451e+04 -1.52095e+04 -1.25604e+05 3.16273e+04 -9.39765e+04 Temperature Pressure (bar) Constr. rmsd 3.02530e+02 5.19529e+01 1.98212e-04 DD step 28742499 load imb.: force 18.1% Step Time Lambda 28742500 574850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96962e+03 1.22658e+04 2.61578e+01 5.05318e+01 -9.12886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45506e+04 -1.52735e+04 -1.25801e+05 3.13117e+04 -9.44889e+04 Temperature Pressure (bar) Constr. rmsd 2.99511e+02 -4.23228e+01 1.90739e-04 DD step 28742999 load imb.: force 19.0% Step Time Lambda 28743000 574860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01650e+03 1.21139e+04 3.86450e+01 6.11271e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48802e+04 -1.51553e+04 -1.25934e+05 3.13162e+04 -9.46179e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 1.00264e+02 1.87994e-04 DD step 28743499 load imb.: force 21.6% Step Time Lambda 28743500 574870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04329e+03 1.20741e+04 2.55189e+01 6.40621e+01 -9.11805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48609e+04 -1.51540e+04 -1.25988e+05 3.09402e+04 -9.50481e+04 Temperature Pressure (bar) Constr. rmsd 2.95958e+02 6.36285e+01 2.02661e-04 DD step 28743999 load imb.: force 18.5% Step Time Lambda 28744000 574880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06217e+03 1.22146e+04 5.22884e+01 6.59287e+01 -9.12031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44860e+04 -1.51687e+04 -1.25463e+05 3.14073e+04 -9.40555e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 -9.05617e+01 1.89986e-04 DD step 28744499 load imb.: force 19.2% Step Time Lambda 28744500 574890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06523e+03 1.22189e+04 3.45275e+01 6.13089e+01 -9.10891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47891e+04 -1.51439e+04 -1.25642e+05 3.14558e+04 -9.41862e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 6.32352e+01 1.99445e-04 DD step 28744999 load imb.: force 23.1% Step Time Lambda 28745000 574900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05855e+03 1.21830e+04 2.78621e+01 5.97701e+01 -9.13253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47480e+04 -1.51986e+04 -1.25943e+05 3.12932e+04 -9.46494e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 7.69876e+01 2.02653e-04 DD step 28745499 load imb.: force 17.5% Step Time Lambda 28745500 574910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95582e+03 1.22093e+04 3.49576e+01 6.32509e+01 -9.07904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52961e+04 -1.52393e+04 -1.26062e+05 3.11715e+04 -9.48909e+04 Temperature Pressure (bar) Constr. rmsd 2.98171e+02 -2.31268e+01 1.86763e-04 DD step 28745999 load imb.: force 19.0% Step Time Lambda 28746000 574920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02472e+03 1.22606e+04 2.57726e+01 5.97872e+01 -9.07520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46323e+04 -1.52497e+04 -1.25263e+05 3.14626e+04 -9.38006e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 3.19225e+00 1.92002e-04 DD step 28746499 load imb.: force 17.9% Step Time Lambda 28746500 574930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02994e+03 1.22364e+04 3.45939e+01 4.07190e+01 -9.07060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42769e+04 -1.52930e+04 -1.24934e+05 3.14153e+04 -9.35190e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 3.56544e+01 1.86334e-04 DD step 28746999 load imb.: force 20.1% Step Time Lambda 28747000 574940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95360e+03 1.22984e+04 3.59222e+01 6.92926e+01 -9.13168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46860e+04 -1.51529e+04 -1.25798e+05 3.17014e+04 -9.40971e+04 Temperature Pressure (bar) Constr. rmsd 3.03239e+02 -5.42881e+01 1.93805e-04 DD step 28747499 load imb.: force 20.1% Step Time Lambda 28747500 574950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03995e+03 1.20931e+04 3.16368e+01 5.58648e+01 -9.13837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45542e+04 -1.51724e+04 -1.25890e+05 3.12276e+04 -9.46622e+04 Temperature Pressure (bar) Constr. rmsd 2.98707e+02 -1.08769e+01 1.97399e-04 DD step 28747999 load imb.: force 17.2% Step Time Lambda 28748000 574960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96191e+03 1.22414e+04 4.77851e+01 6.28909e+01 -9.13525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46130e+04 -1.51984e+04 -1.25850e+05 3.11977e+04 -9.46521e+04 Temperature Pressure (bar) Constr. rmsd 2.98421e+02 -1.29270e+01 1.85804e-04 DD step 28748499 load imb.: force 18.6% Step Time Lambda 28748500 574970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14260e+03 1.22523e+04 2.51377e+01 6.29490e+01 -9.10731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48067e+04 -1.53254e+04 -1.25722e+05 3.10957e+04 -9.46265e+04 Temperature Pressure (bar) Constr. rmsd 2.97446e+02 2.07060e+01 1.93764e-04 DD step 28748999 load imb.: force 18.4% Step Time Lambda 28749000 574980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10264e+03 1.23016e+04 2.21887e+01 6.95555e+01 -9.10753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48196e+04 -1.52461e+04 -1.25645e+05 3.14485e+04 -9.41965e+04 Temperature Pressure (bar) Constr. rmsd 3.00820e+02 1.36303e+00 2.01664e-04 DD step 28749499 load imb.: force 19.3% Step Time Lambda 28749500 574990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89564e+03 1.22565e+04 1.72135e+01 6.05065e+01 -9.08563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45643e+04 -1.52409e+04 -1.25432e+05 3.14706e+04 -9.39610e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 2.60039e+01 2.02977e-04 DD step 28749999 load imb.: force 21.8% Step Time Lambda 28750000 575000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99915e+03 1.23303e+04 3.33130e+01 8.14886e+01 -9.14525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51907e+04 -1.52324e+04 -1.26431e+05 3.12355e+04 -9.51960e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 9.15331e+01 1.99607e-04 DD step 28750499 load imb.: force 18.3% Step Time Lambda 28750500 575010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09919e+03 1.21036e+04 3.80165e+01 4.84455e+01 -9.07451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50769e+04 -1.51700e+04 -1.25703e+05 3.16048e+04 -9.40979e+04 Temperature Pressure (bar) Constr. rmsd 3.02315e+02 4.90880e+01 1.98605e-04 DD step 28750999 load imb.: force 19.7% Step Time Lambda 28751000 575020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18423e+03 1.22321e+04 1.58570e+01 6.61959e+01 -9.07676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54993e+04 -1.52186e+04 -1.25987e+05 3.09867e+04 -9.50004e+04 Temperature Pressure (bar) Constr. rmsd 2.96403e+02 -2.54738e+01 1.90707e-04 DD step 28751499 load imb.: force 19.0% Step Time Lambda 28751500 575030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03436e+03 1.24518e+04 3.17417e+01 3.37326e+01 -9.10530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52796e+04 -1.53974e+04 -1.26178e+05 3.11974e+04 -9.49810e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 -1.15575e+01 1.99252e-04 DD step 28751999 load imb.: force 21.2% Step Time Lambda 28752000 575040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96443e+03 1.23564e+04 2.95469e+01 6.23969e+01 -9.20613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51171e+04 -1.52902e+04 -1.27056e+05 3.12594e+04 -9.57964e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 3.84817e+01 1.90388e-04 DD step 28752499 load imb.: force 19.5% Step Time Lambda 28752500 575050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09374e+03 1.24069e+04 3.13627e+01 7.23282e+01 -9.07435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48728e+04 -1.52669e+04 -1.25279e+05 3.13360e+04 -9.39429e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 1.04369e+01 2.09026e-04 DD step 28752999 load imb.: force 19.5% Step Time Lambda 28753000 575060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13438e+03 1.19172e+04 2.88734e+01 6.62807e+01 -9.12665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43467e+04 -1.50301e+04 -1.25497e+05 3.13797e+04 -9.41170e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 -9.46603e+00 2.05984e-04 DD step 28753499 load imb.: force 20.9% Step Time Lambda 28753500 575070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10001e+03 1.24463e+04 1.67304e+01 6.52001e+01 -9.11248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47191e+04 -1.52433e+04 -1.25459e+05 3.12412e+04 -9.42178e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 5.39203e+01 2.08890e-04 DD step 28753999 load imb.: force 19.1% Step Time Lambda 28754000 575080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07024e+03 1.23610e+04 1.34470e+01 5.83482e+01 -9.14295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45013e+04 -1.51551e+04 -1.25583e+05 3.17049e+04 -9.38781e+04 Temperature Pressure (bar) Constr. rmsd 3.03272e+02 3.23446e+01 1.95405e-04 DD step 28754499 load imb.: force 21.5% Step Time Lambda 28754500 575090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16217e+03 1.22258e+04 3.99196e+01 6.15269e+01 -9.04550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52620e+04 -1.53841e+04 -1.25612e+05 3.11627e+04 -9.44489e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 4.03049e+01 1.90270e-04 DD step 28754999 load imb.: force 19.5% Step Time Lambda 28755000 575100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09533e+03 1.22395e+04 4.74198e+01 6.14965e+01 -9.11244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45346e+04 -1.51968e+04 -1.25412e+05 3.15183e+04 -9.38939e+04 Temperature Pressure (bar) Constr. rmsd 3.01488e+02 -5.82215e+01 2.03717e-04 DD step 28755499 load imb.: force 19.4% Step Time Lambda 28755500 575110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22273e+03 1.24692e+04 3.32449e+01 4.91141e+01 -9.15372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48983e+04 -1.53400e+04 -1.26001e+05 3.13713e+04 -9.46299e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 -1.31880e+02 2.05896e-04 DD step 28755999 load imb.: force 19.4% Step Time Lambda 28756000 575120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08223e+03 1.22721e+04 3.45298e+01 5.43397e+01 -9.13082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50300e+04 -1.52191e+04 -1.26114e+05 3.07295e+04 -9.53845e+04 Temperature Pressure (bar) Constr. rmsd 2.93943e+02 -6.18224e+01 1.95600e-04 DD step 28756499 load imb.: force 23.1% Step Time Lambda 28756500 575130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94546e+03 1.24141e+04 2.43310e+01 4.60799e+01 -9.11318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50745e+04 -1.53348e+04 -1.26111e+05 3.13222e+04 -9.47889e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 -2.50703e+01 1.94693e-04 DD step 28756999 load imb.: force 19.5% Step Time Lambda 28757000 575140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33048e+03 1.22640e+04 3.12207e+01 4.47222e+01 -9.16481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48434e+04 -1.53751e+04 -1.26196e+05 3.13133e+04 -9.48830e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 -4.11191e+01 1.81045e-04 DD step 28757499 load imb.: force 17.4% Step Time Lambda 28757500 575150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09705e+03 1.23735e+04 2.06538e+01 7.91121e+01 -9.13910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51372e+04 -1.52221e+04 -1.26180e+05 3.14770e+04 -9.47029e+04 Temperature Pressure (bar) Constr. rmsd 3.01093e+02 -8.68077e+01 1.89097e-04 DD step 28757999 load imb.: force 20.2% Step Time Lambda 28758000 575160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28063e+03 1.23856e+04 3.10265e+01 5.11156e+01 -9.11271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48295e+04 -1.54555e+04 -1.25664e+05 3.12189e+04 -9.44448e+04 Temperature Pressure (bar) Constr. rmsd 2.98624e+02 -8.24423e+01 1.90584e-04 DD step 28758499 load imb.: force 20.0% Step Time Lambda 28758500 575170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19432e+03 1.23367e+04 3.44526e+01 6.54268e+01 -9.15064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47522e+04 -1.52918e+04 -1.25920e+05 3.12375e+04 -9.46821e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -4.57701e+01 2.00002e-04 DD step 28758999 load imb.: force 19.0% Step Time Lambda 28759000 575180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11838e+03 1.24128e+04 4.56923e+01 7.46654e+01 -9.13302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49382e+04 -1.53250e+04 -1.25942e+05 3.10424e+04 -9.48994e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 -4.55323e+01 1.86953e-04 DD step 28759499 load imb.: force 21.4% Step Time Lambda 28759500 575190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05779e+03 1.21707e+04 2.64016e+01 6.21415e+01 -9.13956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46993e+04 -1.52583e+04 -1.26036e+05 3.07425e+04 -9.52938e+04 Temperature Pressure (bar) Constr. rmsd 2.94067e+02 1.43758e+01 1.92457e-04 DD step 28759999 load imb.: force 16.2% Step Time Lambda 28760000 575200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00513e+03 1.23600e+04 2.19069e+01 8.05082e+01 -9.14249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50194e+04 -1.53262e+04 -1.26303e+05 3.11842e+04 -9.51187e+04 Temperature Pressure (bar) Constr. rmsd 2.98293e+02 3.27454e+01 1.92131e-04 DD step 28760499 load imb.: force 22.7% Step Time Lambda 28760500 575210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91063e+03 1.23080e+04 3.16582e+01 7.03198e+01 -9.11546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50798e+04 -1.52383e+04 -1.26152e+05 3.08987e+04 -9.52535e+04 Temperature Pressure (bar) Constr. rmsd 2.95561e+02 -7.86386e+01 1.96242e-04 DD step 28760999 load imb.: force 17.8% Step Time Lambda 28761000 575220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07486e+03 1.22742e+04 4.05091e+01 5.70240e+01 -9.10943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48490e+04 -1.52938e+04 -1.25790e+05 3.11919e+04 -9.45985e+04 Temperature Pressure (bar) Constr. rmsd 2.98366e+02 -1.10466e+02 1.93680e-04 DD step 28761499 load imb.: force 20.4% Step Time Lambda 28761500 575230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14333e+03 1.24396e+04 2.24977e+01 6.17870e+01 -9.12491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51319e+04 -1.52884e+04 -1.26002e+05 3.12495e+04 -9.47527e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 -2.80708e+01 2.00668e-04 DD step 28761999 load imb.: force 19.2% Step Time Lambda 28762000 575240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10706e+03 1.25027e+04 3.44480e+01 5.93901e+01 -9.08255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55754e+04 -1.53491e+04 -1.26046e+05 3.17119e+04 -9.43345e+04 Temperature Pressure (bar) Constr. rmsd 3.03339e+02 8.48727e+01 2.07289e-04 DD step 28762499 load imb.: force 15.9% Step Time Lambda 28762500 575250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06817e+03 1.23612e+04 2.65412e+01 7.98802e+01 -9.16892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50207e+04 -1.53034e+04 -1.26477e+05 3.14324e+04 -9.50450e+04 Temperature Pressure (bar) Constr. rmsd 3.00666e+02 -5.08385e+00 1.99023e-04 DD step 28762999 load imb.: force 20.9% Step Time Lambda 28763000 575260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02967e+03 1.21290e+04 2.99066e+01 4.18103e+01 -9.06634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49773e+04 -1.52366e+04 -1.25647e+05 3.13641e+04 -9.42828e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 -3.40537e+00 1.96077e-04 DD step 28763499 load imb.: force 19.8% Step Time Lambda 28763500 575270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96394e+03 1.20348e+04 2.50066e+01 6.62416e+01 -9.12473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44994e+04 -1.50631e+04 -1.25720e+05 3.17950e+04 -9.39249e+04 Temperature Pressure (bar) Constr. rmsd 3.04134e+02 7.22687e+01 1.93192e-04 DD step 28763999 load imb.: force 18.3% Step Time Lambda 28764000 575280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25279e+03 1.21199e+04 2.04903e+01 5.08815e+01 -9.10930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54424e+04 -1.53441e+04 -1.26435e+05 3.16445e+04 -9.47910e+04 Temperature Pressure (bar) Constr. rmsd 3.02695e+02 8.62514e+01 1.93670e-04 DD step 28764499 load imb.: force 25.2% Step Time Lambda 28764500 575290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17670e+03 1.22675e+04 2.88647e+01 6.10509e+01 -9.13112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48805e+04 -1.52352e+04 -1.25893e+05 3.16325e+04 -9.42602e+04 Temperature Pressure (bar) Constr. rmsd 3.02580e+02 1.27916e+01 2.00067e-04 DD step 28764999 load imb.: force 20.2% Step Time Lambda 28765000 575300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02051e+03 1.23640e+04 2.97309e+01 7.94708e+01 -9.16126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45410e+04 -1.51979e+04 -1.25858e+05 3.12151e+04 -9.46426e+04 Temperature Pressure (bar) Constr. rmsd 2.98588e+02 3.88049e-01 1.92855e-04 DD step 28765499 load imb.: force 18.5% Step Time Lambda 28765500 575310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01823e+03 1.21533e+04 1.53098e+01 6.08755e+01 -9.09687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51054e+04 -1.51895e+04 -1.26016e+05 3.12253e+04 -9.47906e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 -3.96417e+01 1.97033e-04 DD step 28765999 load imb.: force 20.4% Step Time Lambda 28766000 575320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11977e+03 1.22807e+04 1.70525e+01 6.37262e+01 -9.05839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51712e+04 -1.52596e+04 -1.25533e+05 3.15664e+04 -9.39671e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 -9.59457e+01 1.89086e-04 DD step 28766499 load imb.: force 23.3% Step Time Lambda 28766500 575330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33602e+03 1.21650e+04 2.84530e+01 5.96992e+01 -9.11621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47924e+04 -1.53113e+04 -1.25677e+05 3.18428e+04 -9.38338e+04 Temperature Pressure (bar) Constr. rmsd 3.04592e+02 1.29472e+01 1.85191e-04 DD step 28766999 load imb.: force 16.8% Step Time Lambda 28767000 575340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95895e+03 1.24531e+04 1.45615e+01 5.77819e+01 -9.11096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49161e+04 -1.52434e+04 -1.25785e+05 3.12368e+04 -9.45479e+04 Temperature Pressure (bar) Constr. rmsd 2.98795e+02 -3.99697e+01 2.01057e-04 DD step 28767499 load imb.: force 18.7% Step Time Lambda 28767500 575350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96712e+03 1.22665e+04 3.06104e+01 5.17013e+01 -9.11679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49442e+04 -1.52167e+04 -1.26013e+05 3.17086e+04 -9.43043e+04 Temperature Pressure (bar) Constr. rmsd 3.03308e+02 7.67999e+01 2.10505e-04 DD step 28767999 load imb.: force 18.7% Step Time Lambda 28768000 575360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27270e+03 1.23641e+04 3.35521e+01 5.40312e+01 -9.09200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49872e+04 -1.53633e+04 -1.25546e+05 3.16630e+04 -9.38832e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 1.47717e+02 2.14303e-04 DD step 28768499 load imb.: force 18.1% Step Time Lambda 28768500 575370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89940e+03 1.22321e+04 2.68406e+01 5.82446e+01 -9.14871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48610e+04 -1.51843e+04 -1.26316e+05 3.16035e+04 -9.47123e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 1.16938e+02 1.92987e-04 DD step 28768999 load imb.: force 19.8% Step Time Lambda 28769000 575380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08022e+03 1.22141e+04 3.57776e+01 4.75811e+01 -9.06651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44260e+04 -1.53035e+04 -1.25017e+05 3.17360e+04 -9.32809e+04 Temperature Pressure (bar) Constr. rmsd 3.03571e+02 -3.79129e+01 2.03798e-04 DD step 28769499 load imb.: force 18.6% Step Time Lambda 28769500 575390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13882e+03 1.21337e+04 2.28600e+01 4.19639e+01 -9.15152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46187e+04 -1.52814e+04 -1.26078e+05 3.12355e+04 -9.48424e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 -1.56875e+01 2.01384e-04 DD step 28769999 load imb.: force 18.4% Step Time Lambda 28770000 575400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13276e+03 1.21573e+04 3.29158e+01 6.15829e+01 -9.09233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48790e+04 -1.52007e+04 -1.25618e+05 3.17438e+04 -9.38746e+04 Temperature Pressure (bar) Constr. rmsd 3.03645e+02 5.17526e+01 1.91637e-04 DD step 28770499 load imb.: force 17.0% Step Time Lambda 28770500 575410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83696e+03 1.21013e+04 3.52520e+01 4.90666e+01 -9.11602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43093e+04 -1.51542e+04 -1.25601e+05 3.16709e+04 -9.39301e+04 Temperature Pressure (bar) Constr. rmsd 3.02948e+02 -1.15321e+02 2.02859e-04 DD step 28770999 load imb.: force 22.2% Step Time Lambda 28771000 575420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08632e+03 1.23400e+04 2.06951e+01 7.78279e+01 -9.10119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50576e+04 -1.52569e+04 -1.25801e+05 3.18308e+04 -9.39707e+04 Temperature Pressure (bar) Constr. rmsd 3.04477e+02 -4.35841e+01 2.01826e-04 DD step 28771499 load imb.: force 19.3% Step Time Lambda 28771500 575430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13477e+03 1.21240e+04 3.16160e+01 4.79875e+01 -9.19844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42485e+04 -1.51873e+04 -1.26082e+05 3.12458e+04 -9.48362e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 -4.82617e+01 1.90311e-04 DD step 28771999 load imb.: force 19.5% Step Time Lambda 28772000 575440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97108e+03 1.20917e+04 3.25433e+01 5.87109e+01 -9.13597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47393e+04 -1.51587e+04 -1.26104e+05 3.14193e+04 -9.46843e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 1.06920e+02 1.94149e-04 DD step 28772499 load imb.: force 18.6% Step Time Lambda 28772500 575450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01806e+03 1.20908e+04 1.24569e+01 5.02178e+01 -9.08203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49689e+04 -1.51885e+04 -1.25806e+05 3.19244e+04 -9.38818e+04 Temperature Pressure (bar) Constr. rmsd 3.05372e+02 -2.38860e+01 1.92777e-04 DD step 28772999 load imb.: force 20.3% Step Time Lambda 28773000 575460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96154e+03 1.19077e+04 2.07199e+01 7.80851e+01 -9.11812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38665e+04 -1.50447e+04 -1.25124e+05 3.10402e+04 -9.40842e+04 Temperature Pressure (bar) Constr. rmsd 2.96914e+02 -2.34369e+00 1.90712e-04 DD step 28773499 load imb.: force 20.4% Step Time Lambda 28773500 575470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15901e+03 1.22404e+04 4.95451e+01 6.15567e+01 -9.18388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53237e+04 -1.53405e+04 -1.26992e+05 3.13974e+04 -9.55950e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 1.06107e+01 1.92628e-04 DD step 28773999 load imb.: force 18.6% Step Time Lambda 28774000 575480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03375e+03 1.22033e+04 3.83519e+01 5.70598e+01 -9.15464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47164e+04 -1.50887e+04 -1.26019e+05 3.10747e+04 -9.49443e+04 Temperature Pressure (bar) Constr. rmsd 2.97245e+02 5.60345e+01 1.95084e-04 DD step 28774499 load imb.: force 23.0% Step Time Lambda 28774500 575490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00253e+03 1.23265e+04 1.98470e+01 5.10008e+01 -9.15445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44181e+04 -1.52159e+04 -1.25779e+05 3.15553e+04 -9.42233e+04 Temperature Pressure (bar) Constr. rmsd 3.01841e+02 -3.39116e+01 2.00713e-04 DD step 28774999 load imb.: force 17.6% Step Time Lambda 28775000 575500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00598e+03 1.24720e+04 3.44064e+01 5.62189e+01 -9.11845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46232e+04 -1.52626e+04 -1.25502e+05 3.12078e+04 -9.42939e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 -1.50761e+01 1.95560e-04 DD step 28775499 load imb.: force 22.1% Step Time Lambda 28775500 575510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02002e+03 1.22593e+04 3.38611e+01 3.64123e+01 -9.14569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52308e+04 -1.51583e+04 -1.26496e+05 3.16014e+04 -9.48950e+04 Temperature Pressure (bar) Constr. rmsd 3.02283e+02 -3.32801e+00 1.82248e-04 DD step 28775999 load imb.: force 25.3% Step Time Lambda 28776000 575520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28200e+03 1.24233e+04 2.97616e+01 5.23871e+01 -9.17052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50796e+04 -1.53836e+04 -1.26381e+05 3.15943e+04 -9.47867e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 2.70941e+01 1.96550e-04 DD step 28776499 load imb.: force 21.9% Step Time Lambda 28776500 575530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03690e+03 1.24178e+04 4.45744e+01 4.55215e+01 -9.04367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50235e+04 -1.53880e+04 -1.25303e+05 3.12885e+04 -9.40149e+04 Temperature Pressure (bar) Constr. rmsd 2.99289e+02 -4.11794e+01 1.99100e-04 DD step 28776999 load imb.: force 19.1% Step Time Lambda 28777000 575540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92278e+03 1.24528e+04 3.16260e+01 6.99490e+01 -9.15783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48674e+04 -1.53184e+04 -1.26287e+05 3.16147e+04 -9.46723e+04 Temperature Pressure (bar) Constr. rmsd 3.02410e+02 3.16325e+01 2.07061e-04 DD step 28777499 load imb.: force 21.2% Step Time Lambda 28777500 575550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06965e+03 1.22313e+04 2.54653e+01 5.43696e+01 -9.09919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53028e+04 -1.52610e+04 -1.26175e+05 3.12916e+04 -9.48834e+04 Temperature Pressure (bar) Constr. rmsd 2.99319e+02 8.12237e+01 1.87287e-04 DD step 28777999 load imb.: force 16.8% Step Time Lambda 28778000 575560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92248e+03 1.21750e+04 2.82858e+01 6.66678e+01 -9.07130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40495e+04 -1.50814e+04 -1.24651e+05 3.10347e+04 -9.36167e+04 Temperature Pressure (bar) Constr. rmsd 2.96862e+02 -2.76326e+01 1.92168e-04 DD step 28778499 load imb.: force 19.6% Step Time Lambda 28778500 575570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19033e+03 1.22629e+04 3.10608e+01 4.58302e+01 -9.15838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50186e+04 -1.53198e+04 -1.26392e+05 3.15796e+04 -9.48126e+04 Temperature Pressure (bar) Constr. rmsd 3.02075e+02 -7.88231e+00 1.95978e-04 DD step 28778999 load imb.: force 19.7% Step Time Lambda 28779000 575580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97062e+03 1.21082e+04 2.93463e+01 6.91536e+01 -9.11927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42699e+04 -1.51280e+04 -1.25413e+05 3.12771e+04 -9.41362e+04 Temperature Pressure (bar) Constr. rmsd 2.99181e+02 -7.27779e-01 1.90192e-04 DD step 28779499 load imb.: force 19.4% Step Time Lambda 28779500 575590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93455e+03 1.24707e+04 3.26414e+01 4.91152e+01 -9.15666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50215e+04 -1.53703e+04 -1.26471e+05 3.16455e+04 -9.48259e+04 Temperature Pressure (bar) Constr. rmsd 3.02705e+02 3.51255e+01 1.99514e-04 DD step 28779999 load imb.: force 19.7% Step Time Lambda 28780000 575600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22352e+03 1.22547e+04 3.21339e+01 6.03417e+01 -9.12409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49071e+04 -1.52681e+04 -1.25845e+05 3.14581e+04 -9.43874e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 -1.32027e+01 1.94476e-04 DD step 28780499 load imb.: force 19.3% Step Time Lambda 28780500 575610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25834e+03 1.21756e+04 2.64445e+01 5.86351e+01 -9.16617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50643e+04 -1.52837e+04 -1.26491e+05 3.09888e+04 -9.55019e+04 Temperature Pressure (bar) Constr. rmsd 2.96423e+02 -4.85401e+00 1.87822e-04 DD step 28780999 load imb.: force 17.0% Step Time Lambda 28781000 575620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18527e+03 1.21630e+04 2.82362e+01 7.39730e+01 -9.16250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49903e+04 -1.52966e+04 -1.26461e+05 3.13949e+04 -9.50666e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 9.79761e+01 2.02266e-04 DD step 28781499 load imb.: force 20.1% Step Time Lambda 28781500 575630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14820e+03 1.21242e+04 3.99662e+01 4.14460e+01 -9.13372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49272e+04 -1.53073e+04 -1.26218e+05 3.10905e+04 -9.51273e+04 Temperature Pressure (bar) Constr. rmsd 2.97396e+02 -1.09521e+01 2.01814e-04 DD step 28781999 load imb.: force 21.9% Step Time Lambda 28782000 575640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18325e+03 1.19774e+04 2.53180e+01 6.75349e+01 -9.12694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44495e+04 -1.52147e+04 -1.25680e+05 3.12649e+04 -9.44152e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 -5.59473e+01 1.88624e-04 DD step 28782499 load imb.: force 18.0% Step Time Lambda 28782500 575650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17765e+03 1.22141e+04 2.75530e+01 6.32509e+01 -9.15659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47403e+04 -1.53092e+04 -1.26133e+05 3.12484e+04 -9.48845e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 -5.41993e+01 1.96628e-04 DD step 28782999 load imb.: force 20.9% Step Time Lambda 28783000 575660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01232e+03 1.20386e+04 3.96307e+01 8.27155e+01 -9.18733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43952e+04 -1.52602e+04 -1.26355e+05 3.13925e+04 -9.49630e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -5.54842e+00 1.82759e-04 DD step 28783499 load imb.: force 23.6% Step Time Lambda 28783500 575670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82850e+03 1.20326e+04 2.57704e+01 5.07470e+01 -9.13442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45450e+04 -1.52924e+04 -1.26244e+05 3.13992e+04 -9.48447e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 -5.81378e+01 1.91232e-04 DD step 28783999 load imb.: force 22.0% Step Time Lambda 28784000 575680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21878e+03 1.23061e+04 3.84168e+01 5.68595e+01 -9.16846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51517e+04 -1.54740e+04 -1.26690e+05 3.18231e+04 -9.48670e+04 Temperature Pressure (bar) Constr. rmsd 3.04404e+02 -1.70719e+01 1.97214e-04 DD step 28784499 load imb.: force 16.2% Step Time Lambda 28784500 575690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09834e+03 1.21214e+04 4.94883e+01 5.56759e+01 -9.11698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49775e+04 -1.52659e+04 -1.26088e+05 3.12538e+04 -9.48345e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 -1.24173e+01 2.00124e-04 DD step 28784999 load imb.: force 23.7% Step Time Lambda 28785000 575700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19872e+03 1.22946e+04 5.09143e+01 5.86319e+01 -9.06905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48580e+04 -1.53180e+04 -1.25264e+05 3.07973e+04 -9.44664e+04 Temperature Pressure (bar) Constr. rmsd 2.94591e+02 -1.02810e+01 1.90145e-04 DD step 28785499 load imb.: force 18.1% Step Time Lambda 28785500 575710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18455e+03 1.23634e+04 3.05540e+01 6.31703e+01 -9.17840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55030e+04 -1.53637e+04 -1.27009e+05 3.16400e+04 -9.53690e+04 Temperature Pressure (bar) Constr. rmsd 3.02652e+02 3.65912e+00 1.96190e-04 DD step 28785999 load imb.: force 16.7% Step Time Lambda 28786000 575720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17335e+03 1.22152e+04 3.20263e+01 6.40296e+01 -9.09309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51358e+04 -1.52217e+04 -1.25804e+05 3.14659e+04 -9.43379e+04 Temperature Pressure (bar) Constr. rmsd 3.00987e+02 6.78979e+01 2.10515e-04 DD step 28786499 load imb.: force 19.8% Step Time Lambda 28786500 575730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12455e+03 1.21836e+04 2.08831e+01 5.05048e+01 -9.13605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47203e+04 -1.52470e+04 -1.25948e+05 3.17237e+04 -9.42245e+04 Temperature Pressure (bar) Constr. rmsd 3.03453e+02 5.00853e+01 2.16173e-04 DD step 28786999 load imb.: force 21.3% Step Time Lambda 28787000 575740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16404e+03 1.22419e+04 2.87671e+01 8.75368e+01 -9.06348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49120e+04 -1.53556e+04 -1.25380e+05 3.17349e+04 -9.36452e+04 Temperature Pressure (bar) Constr. rmsd 3.03559e+02 -1.82916e+01 1.96090e-04 DD step 28787499 load imb.: force 22.4% Step Time Lambda 28787500 575750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98759e+03 1.22894e+04 2.75195e+01 5.27214e+01 -9.13542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51291e+04 -1.52917e+04 -1.26418e+05 3.17388e+04 -9.46789e+04 Temperature Pressure (bar) Constr. rmsd 3.03597e+02 1.36320e+02 2.02187e-04 DD step 28787999 load imb.: force 20.5% Step Time Lambda 28788000 575760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23839e+03 1.24701e+04 2.63334e+01 4.66553e+01 -9.12052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51027e+04 -1.55033e+04 -1.26030e+05 3.11992e+04 -9.48305e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 -1.24148e+01 1.89637e-04 DD step 28788499 load imb.: force 19.5% Step Time Lambda 28788500 575770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17619e+03 1.23267e+04 3.53067e+01 6.17534e+01 -9.16993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42320e+04 -1.52514e+04 -1.25583e+05 3.12917e+04 -9.42911e+04 Temperature Pressure (bar) Constr. rmsd 2.99320e+02 -3.32923e+01 1.97004e-04 DD step 28788999 load imb.: force 16.5% Step Time Lambda 28789000 575780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86367e+03 1.21783e+04 2.43845e+01 6.58290e+01 -9.13943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47472e+04 -1.51344e+04 -1.26144e+05 3.12310e+04 -9.49127e+04 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 3.46871e+01 1.87626e-04 DD step 28789499 load imb.: force 20.5% Step Time Lambda 28789500 575790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00374e+03 1.23328e+04 2.58919e+01 5.85726e+01 -9.10451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46020e+04 -1.53167e+04 -1.25543e+05 3.17233e+04 -9.38196e+04 Temperature Pressure (bar) Constr. rmsd 3.03448e+02 -3.97966e+01 1.95178e-04 DD step 28789999 load imb.: force 23.3% Step Time Lambda 28790000 575800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07503e+03 1.20043e+04 1.84164e+01 7.75423e+01 -9.10536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40635e+04 -1.50911e+04 -1.25033e+05 3.18334e+04 -9.31994e+04 Temperature Pressure (bar) Constr. rmsd 3.04502e+02 -3.18770e+01 2.10372e-04 DD step 28790499 load imb.: force 22.8% Step Time Lambda 28790500 575810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10316e+03 1.22673e+04 2.48324e+01 5.49515e+01 -9.13229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47321e+04 -1.53623e+04 -1.25967e+05 3.16748e+04 -9.42923e+04 Temperature Pressure (bar) Constr. rmsd 3.02985e+02 2.85274e+01 2.11368e-04 DD step 28790999 load imb.: force 18.8% Step Time Lambda 28791000 575820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17173e+03 1.21230e+04 1.99433e+01 5.89970e+01 -9.13127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45544e+04 -1.51960e+04 -1.25689e+05 3.12232e+04 -9.44662e+04 Temperature Pressure (bar) Constr. rmsd 2.98665e+02 -2.99460e+01 1.92789e-04 DD step 28791499 load imb.: force 21.3% Step Time Lambda 28791500 575830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88597e+03 1.24638e+04 4.43946e+01 7.24512e+01 -9.09598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52490e+04 -1.52818e+04 -1.26024e+05 3.12990e+04 -9.47249e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 8.30386e+01 1.89491e-04 DD step 28791999 load imb.: force 17.1% Step Time Lambda 28792000 575840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91238e+03 1.22190e+04 2.20554e+01 6.65713e+01 -9.05809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56254e+04 -1.52108e+04 -1.26197e+05 3.12262e+04 -9.49709e+04 Temperature Pressure (bar) Constr. rmsd 2.98694e+02 8.72417e+01 1.96380e-04 DD step 28792499 load imb.: force 18.6% Step Time Lambda 28792500 575850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08365e+03 1.21858e+04 3.44054e+01 6.33299e+01 -9.10412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47285e+04 -1.50589e+04 -1.25461e+05 3.17200e+04 -9.37415e+04 Temperature Pressure (bar) Constr. rmsd 3.03417e+02 1.98944e+01 2.09992e-04 DD step 28792999 load imb.: force 17.9% Step Time Lambda 28793000 575860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21779e+03 1.21356e+04 2.36196e+01 5.35138e+01 -9.16909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49096e+04 -1.51848e+04 -1.26355e+05 3.08104e+04 -9.55444e+04 Temperature Pressure (bar) Constr. rmsd 2.94716e+02 -1.03852e+02 2.04919e-04 DD step 28793499 load imb.: force 17.2% Step Time Lambda 28793500 575870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17182e+03 1.21981e+04 2.94571e+01 6.16521e+01 -9.08249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48187e+04 -1.51245e+04 -1.25307e+05 3.15622e+04 -9.37447e+04 Temperature Pressure (bar) Constr. rmsd 3.01908e+02 -3.57873e+01 2.00863e-04 DD step 28793999 load imb.: force 18.8% Step Time Lambda 28794000 575880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20405e+03 1.23570e+04 3.57540e+01 5.22513e+01 -9.11466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51322e+04 -1.52445e+04 -1.25874e+05 3.10580e+04 -9.48163e+04 Temperature Pressure (bar) Constr. rmsd 2.97085e+02 9.53120e+01 1.93262e-04 DD step 28794499 load imb.: force 18.5% Step Time Lambda 28794500 575890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16483e+03 1.18948e+04 2.58472e+01 6.85128e+01 -9.15663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46611e+04 -1.51329e+04 -1.26206e+05 3.18680e+04 -9.43382e+04 Temperature Pressure (bar) Constr. rmsd 3.04833e+02 9.07776e+00 1.95330e-04 DD step 28794999 load imb.: force 23.2% Step Time Lambda 28795000 575900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97736e+03 1.22101e+04 3.49586e+01 5.88374e+01 -9.14499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48830e+04 -1.51381e+04 -1.26190e+05 3.12154e+04 -9.49743e+04 Temperature Pressure (bar) Constr. rmsd 2.98590e+02 3.62850e+01 2.00684e-04 DD step 28795499 load imb.: force 16.0% Step Time Lambda 28795500 575910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27012e+03 1.23711e+04 2.27109e+01 6.03174e+01 -9.15265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46585e+04 -1.54012e+04 -1.25862e+05 3.12819e+04 -9.45801e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 -7.91354e+01 1.84862e-04 DD step 28795999 load imb.: force 20.7% Step Time Lambda 28796000 575920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17579e+03 1.24648e+04 4.19094e+01 4.03803e+01 -9.11442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48665e+04 -1.53707e+04 -1.25658e+05 3.13630e+04 -9.42955e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 1.99276e+01 2.02421e-04 DD step 28796499 load imb.: force 18.3% Step Time Lambda 28796500 575930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42443e+03 1.25040e+04 1.78341e+01 6.50364e+01 -9.11469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49446e+04 -1.55494e+04 -1.25630e+05 3.09916e+04 -9.46380e+04 Temperature Pressure (bar) Constr. rmsd 2.96450e+02 -8.98210e+01 1.95189e-04 DD step 28796999 load imb.: force 17.8% Step Time Lambda 28797000 575940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12075e+03 1.20574e+04 1.97634e+01 5.37345e+01 -9.15298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42434e+04 -1.52495e+04 -1.25771e+05 3.15237e+04 -9.42473e+04 Temperature Pressure (bar) Constr. rmsd 3.01539e+02 -8.70985e+01 1.97439e-04 DD step 28797499 load imb.: force 21.2% Step Time Lambda 28797500 575950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96829e+03 1.21161e+04 3.22383e+01 7.85259e+01 -9.11490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44008e+04 -1.51708e+04 -1.25526e+05 3.17637e+04 -9.37618e+04 Temperature Pressure (bar) Constr. rmsd 3.03835e+02 -3.22695e+01 1.91549e-04 DD step 28797999 load imb.: force 19.5% Step Time Lambda 28798000 575960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10230e+03 1.20510e+04 3.42700e+01 5.62844e+01 -9.13081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48543e+04 -1.51929e+04 -1.26111e+05 3.10897e+04 -9.50217e+04 Temperature Pressure (bar) Constr. rmsd 2.97388e+02 1.01714e+01 1.92197e-04 DD step 28798499 load imb.: force 18.5% Step Time Lambda 28798500 575970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15606e+03 1.21057e+04 1.94781e+01 6.93851e+01 -9.08745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45614e+04 -1.51914e+04 -1.25277e+05 3.09378e+04 -9.43390e+04 Temperature Pressure (bar) Constr. rmsd 2.95935e+02 3.87935e+01 1.95707e-04 DD step 28798999 load imb.: force 18.6% Step Time Lambda 28799000 575980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94646e+03 1.21442e+04 2.37797e+01 5.62614e+01 -9.09807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50316e+04 -1.53790e+04 -1.26221e+05 3.09808e+04 -9.52398e+04 Temperature Pressure (bar) Constr. rmsd 2.96346e+02 -4.65221e+01 1.85891e-04 DD step 28799499 load imb.: force 16.8% Step Time Lambda 28799500 575990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20733e+03 1.25389e+04 2.55704e+01 6.99629e+01 -9.11287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50109e+04 -1.54032e+04 -1.25701e+05 3.08447e+04 -9.48564e+04 Temperature Pressure (bar) Constr. rmsd 2.95045e+02 -3.97239e+01 1.91494e-04 DD step 28799999 load imb.: force 20.1% Step Time Lambda 28800000 576000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88037e+03 1.23378e+04 2.54529e+01 6.57879e+01 -9.11984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46338e+04 -1.53492e+04 -1.25872e+05 3.12435e+04 -9.46285e+04 Temperature Pressure (bar) Constr. rmsd 2.98859e+02 -4.92944e+01 1.99106e-04 DD step 28800499 load imb.: force 18.7% Step Time Lambda 28800500 576010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12981e+03 1.23204e+04 2.99261e+01 3.96372e+01 -9.09884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53252e+04 -1.54426e+04 -1.26236e+05 3.10605e+04 -9.51759e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 -5.57757e+01 1.93507e-04 DD step 28800999 load imb.: force 19.1% Step Time Lambda 28801000 576020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91664e+03 1.19915e+04 2.88392e+01 8.47677e+01 -9.10694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45092e+04 -1.51815e+04 -1.25738e+05 3.15250e+04 -9.42133e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 -5.48122e+00 1.83689e-04 DD step 28801499 load imb.: force 19.2% Step Time Lambda 28801500 576030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98828e+03 1.20608e+04 2.29683e+01 5.76911e+01 -9.11154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51416e+04 -1.52495e+04 -1.26377e+05 3.14817e+04 -9.48952e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 1.40748e+02 1.94808e-04 DD step 28801999 load imb.: force 18.5% Step Time Lambda 28802000 576040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94768e+03 1.22769e+04 2.68474e+01 6.03322e+01 -9.09255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48115e+04 -1.53571e+04 -1.25782e+05 3.17888e+04 -9.39935e+04 Temperature Pressure (bar) Constr. rmsd 3.04076e+02 -1.11829e+02 2.01455e-04 DD step 28802499 load imb.: force 19.8% Step Time Lambda 28802500 576050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97928e+03 1.22049e+04 1.71285e+01 5.06827e+01 -9.10026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44872e+04 -1.52213e+04 -1.25459e+05 3.10315e+04 -9.44275e+04 Temperature Pressure (bar) Constr. rmsd 2.96832e+02 -8.21825e+01 2.03736e-04 DD step 28802999 load imb.: force 18.1% Step Time Lambda 28803000 576060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06533e+03 1.22733e+04 3.05339e+01 7.69282e+01 -9.11981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52312e+04 -1.52103e+04 -1.26193e+05 3.13339e+04 -9.48596e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 2.56189e+01 1.97930e-04 DD step 28803499 load imb.: force 17.1% Step Time Lambda 28803500 576070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06132e+03 1.22505e+04 6.04868e+01 6.55840e+01 -9.12755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51854e+04 -1.53736e+04 -1.26397e+05 3.09870e+04 -9.54097e+04 Temperature Pressure (bar) Constr. rmsd 2.96406e+02 2.02026e+01 1.97364e-04 DD step 28803999 load imb.: force 22.9% Step Time Lambda 28804000 576080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08108e+03 1.24092e+04 1.74791e+01 6.87664e+01 -9.13124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50028e+04 -1.52636e+04 -1.26002e+05 3.14398e+04 -9.45624e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 -8.59639e+01 1.97392e-04 DD step 28804499 load imb.: force 18.7% Step Time Lambda 28804500 576090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05495e+03 1.20876e+04 2.32715e+01 4.63237e+01 -9.13050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48059e+04 -1.51990e+04 -1.26098e+05 3.17645e+04 -9.43333e+04 Temperature Pressure (bar) Constr. rmsd 3.03843e+02 1.17718e+02 2.05777e-04 DD step 28804999 load imb.: force 19.2% Step Time Lambda 28805000 576100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06761e+03 1.23304e+04 3.12557e+01 7.04217e+01 -9.11314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58578e+04 -1.53069e+04 -1.26796e+05 3.12148e+04 -9.55816e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 6.38740e+01 1.85964e-04 DD step 28805499 load imb.: force 17.0% Step Time Lambda 28805500 576110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03510e+03 1.22140e+04 2.13299e+01 7.01092e+01 -9.11203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48375e+04 -1.51505e+04 -1.25768e+05 3.10322e+04 -9.47356e+04 Temperature Pressure (bar) Constr. rmsd 2.96838e+02 4.37690e+01 2.03965e-04 DD step 28805999 load imb.: force 19.3% Step Time Lambda 28806000 576120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04015e+03 1.23032e+04 2.63394e+01 7.64637e+01 -9.11851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51844e+04 -1.51919e+04 -1.26115e+05 3.15310e+04 -9.45842e+04 Temperature Pressure (bar) Constr. rmsd 3.01609e+02 8.27297e+01 2.05011e-04 DD step 28806499 load imb.: force 20.5% Step Time Lambda 28806500 576130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17093e+03 1.22459e+04 1.31337e+01 5.03436e+01 -9.14546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53400e+04 -1.52934e+04 -1.26608e+05 3.13421e+04 -9.52656e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 6.72429e+01 1.95187e-04 DD step 28806999 load imb.: force 21.3% Step Time Lambda 28807000 576140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18462e+03 1.22577e+04 2.66105e+01 6.68565e+01 -9.12564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48862e+04 -1.51629e+04 -1.25770e+05 3.09583e+04 -9.48113e+04 Temperature Pressure (bar) Constr. rmsd 2.96131e+02 -1.29727e+02 1.92205e-04 DD step 28807499 load imb.: force 20.8% Step Time Lambda 28807500 576150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11199e+03 1.25221e+04 2.74296e+01 6.55697e+01 -9.15997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48739e+04 -1.54267e+04 -1.26173e+05 3.19867e+04 -9.41865e+04 Temperature Pressure (bar) Constr. rmsd 3.05968e+02 -2.02005e+01 1.94433e-04 DD step 28807999 load imb.: force 18.2% Step Time Lambda 28808000 576160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34831e+03 1.22195e+04 2.28897e+01 6.51029e+01 -9.11325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45902e+04 -1.54487e+04 -1.25516e+05 3.11373e+04 -9.43783e+04 Temperature Pressure (bar) Constr. rmsd 2.97844e+02 3.46634e+01 1.88892e-04 DD step 28808499 load imb.: force 17.0% Step Time Lambda 28808500 576170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23579e+03 1.22119e+04 2.85324e+01 4.35936e+01 -9.20612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48185e+04 -1.54433e+04 -1.26803e+05 3.15994e+04 -9.52037e+04 Temperature Pressure (bar) Constr. rmsd 3.02264e+02 -1.29348e+01 1.95582e-04 DD step 28808999 load imb.: force 19.6% Step Time Lambda 28809000 576180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10129e+03 1.23780e+04 3.62499e+01 6.97369e+01 -9.11145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52703e+04 -1.52615e+04 -1.26061e+05 3.11866e+04 -9.48744e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 -6.47716e+01 1.98760e-04 DD step 28809499 load imb.: force 17.8% Step Time Lambda 28809500 576190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19831e+03 1.22102e+04 3.16139e+01 6.61068e+01 -9.15300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47203e+04 -1.52759e+04 -1.26020e+05 3.11317e+04 -9.48882e+04 Temperature Pressure (bar) Constr. rmsd 2.97790e+02 4.88805e+01 2.19782e-04 DD step 28809999 load imb.: force 22.5% Step Time Lambda 28810000 576200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12283e+03 1.21984e+04 2.53631e+01 9.53496e+01 -9.15443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44249e+04 -1.51910e+04 -1.25718e+05 3.10889e+04 -9.46292e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 4.36690e+01 1.87949e-04 DD step 28810499 load imb.: force 17.6% Step Time Lambda 28810500 576210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30760e+03 1.25968e+04 2.15445e+01 7.17153e+01 -9.10417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52642e+04 -1.54291e+04 -1.25737e+05 3.12468e+04 -9.44906e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 3.15243e+01 1.87476e-04 DD step 28810999 load imb.: force 18.9% Step Time Lambda 28811000 576220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18710e+03 1.22521e+04 4.02110e+01 5.05926e+01 -9.11862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48275e+04 -1.52800e+04 -1.25764e+05 3.10376e+04 -9.47261e+04 Temperature Pressure (bar) Constr. rmsd 2.96890e+02 -2.32706e+00 1.94571e-04 DD step 28811499 load imb.: force 20.0% Step Time Lambda 28811500 576230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30029e+03 1.23530e+04 3.29734e+01 4.04534e+01 -9.11213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50976e+04 -1.54126e+04 -1.25905e+05 3.10311e+04 -9.48738e+04 Temperature Pressure (bar) Constr. rmsd 2.96827e+02 -3.66063e+01 1.94149e-04 DD step 28811999 load imb.: force 20.0% Step Time Lambda 28812000 576240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06612e+03 1.22124e+04 4.37504e+01 5.97353e+01 -9.12893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46939e+04 -1.51974e+04 -1.25799e+05 3.13666e+04 -9.44320e+04 Temperature Pressure (bar) Constr. rmsd 3.00037e+02 -7.69143e+01 1.99212e-04 DD step 28812499 load imb.: force 18.0% Step Time Lambda 28812500 576250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12895e+03 1.21327e+04 2.43641e+01 7.37362e+01 -9.15362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49444e+04 -1.52232e+04 -1.26344e+05 3.10328e+04 -9.53112e+04 Temperature Pressure (bar) Constr. rmsd 2.96844e+02 -1.33997e+01 1.86159e-04 DD step 28812999 load imb.: force 19.4% Step Time Lambda 28813000 576260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87222e+03 1.22339e+04 1.49882e+01 6.32485e+01 -9.11515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54666e+04 -1.52307e+04 -1.26664e+05 3.12668e+04 -9.53976e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 -2.66743e+01 1.93516e-04 DD step 28813499 load imb.: force 18.0% Step Time Lambda 28813500 576270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07424e+03 1.20754e+04 3.31178e+01 7.73774e+01 -9.14019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49370e+04 -1.52581e+04 -1.26337e+05 3.11642e+04 -9.51726e+04 Temperature Pressure (bar) Constr. rmsd 2.98101e+02 -2.16139e+01 1.98878e-04 DD step 28813999 load imb.: force 21.6% Step Time Lambda 28814000 576280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18578e+03 1.22664e+04 2.05247e+01 9.62900e+01 -9.14483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45216e+04 -1.53768e+04 -1.25778e+05 3.10573e+04 -9.47204e+04 Temperature Pressure (bar) Constr. rmsd 2.97078e+02 4.02498e+01 1.85134e-04 DD step 28814499 load imb.: force 22.1% Step Time Lambda 28814500 576290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20988e+03 1.21574e+04 3.63755e+01 9.29220e+01 -9.15684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40658e+04 -1.52146e+04 -1.25352e+05 3.12407e+04 -9.41115e+04 Temperature Pressure (bar) Constr. rmsd 2.98833e+02 -9.95501e+00 1.96272e-04 DD step 28814999 load imb.: force 20.0% Step Time Lambda 28815000 576300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90611e+03 1.22857e+04 2.17409e+01 7.53935e+01 -9.05815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49965e+04 -1.52205e+04 -1.25510e+05 3.10651e+04 -9.44445e+04 Temperature Pressure (bar) Constr. rmsd 2.97152e+02 9.81736e+01 2.08864e-04 DD step 28815499 load imb.: force 19.8% Step Time Lambda 28815500 576310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16659e+03 1.23674e+04 2.91627e+01 6.03485e+01 -9.08711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49851e+04 -1.52455e+04 -1.25478e+05 3.14941e+04 -9.39841e+04 Temperature Pressure (bar) Constr. rmsd 3.01257e+02 7.42323e+00 1.89215e-04 DD step 28815999 load imb.: force 17.7% Step Time Lambda 28816000 576320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25283e+03 1.19480e+04 2.18931e+01 7.31073e+01 -9.10506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42366e+04 -1.50751e+04 -1.25066e+05 3.18533e+04 -9.32132e+04 Temperature Pressure (bar) Constr. rmsd 3.04692e+02 4.31265e+01 1.97416e-04 DD step 28816499 load imb.: force 20.8% Step Time Lambda 28816500 576330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98957e+03 1.20563e+04 2.96269e+01 6.75536e+01 -9.15319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43989e+04 -1.52296e+04 -1.26017e+05 3.15459e+04 -9.44714e+04 Temperature Pressure (bar) Constr. rmsd 3.01752e+02 6.87042e+00 1.95093e-04 DD step 28816999 load imb.: force 19.8% Step Time Lambda 28817000 576340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18633e+03 1.21761e+04 2.73514e+01 5.96502e+01 -9.09011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50854e+04 -1.52197e+04 -1.25757e+05 3.14098e+04 -9.43469e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 3.60205e+01 1.92347e-04 DD step 28817499 load imb.: force 18.9% Step Time Lambda 28817500 576350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95666e+03 1.20608e+04 3.15053e+01 6.22741e+01 -9.09965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48268e+04 -1.50561e+04 -1.25768e+05 3.17220e+04 -9.40461e+04 Temperature Pressure (bar) Constr. rmsd 3.03437e+02 4.39459e+01 2.01377e-04 DD step 28817999 load imb.: force 20.1% Step Time Lambda 28818000 576360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02717e+03 1.23375e+04 2.93890e+01 6.36802e+01 -9.06295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52713e+04 -1.53466e+04 -1.25790e+05 3.10386e+04 -9.47511e+04 Temperature Pressure (bar) Constr. rmsd 2.96899e+02 2.31630e+01 1.96966e-04 DD step 28818499 load imb.: force 17.8% Step Time Lambda 28818500 576370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13054e+03 1.24098e+04 3.28225e+01 6.33608e+01 -9.14594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50680e+04 -1.53818e+04 -1.26273e+05 3.12017e+04 -9.50709e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 -3.76479e+01 1.86600e-04 DD step 28818999 load imb.: force 19.4% Step Time Lambda 28819000 576380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39862e+03 1.22658e+04 1.64515e+01 7.90955e+01 -9.17658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48543e+04 -1.54474e+04 -1.26308e+05 3.06106e+04 -9.56970e+04 Temperature Pressure (bar) Constr. rmsd 2.92805e+02 -8.19097e+01 1.93999e-04 DD step 28819499 load imb.: force 19.1% Step Time Lambda 28819500 576390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05986e+03 1.20951e+04 3.63368e+01 7.03060e+01 -9.13918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47987e+04 -1.52004e+04 -1.26129e+05 3.11401e+04 -9.49891e+04 Temperature Pressure (bar) Constr. rmsd 2.97871e+02 -7.15080e+01 1.97399e-04 DD step 28819999 load imb.: force 18.8% Step Time Lambda 28820000 576400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08437e+03 1.24615e+04 2.57473e+01 4.49518e+01 -9.11486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44742e+04 -1.54065e+04 -1.25413e+05 3.16953e+04 -9.37173e+04 Temperature Pressure (bar) Constr. rmsd 3.03181e+02 3.40937e+01 1.87544e-04 DD step 28820499 load imb.: force 19.8% Step Time Lambda 28820500 576410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17217e+03 1.24523e+04 2.97666e+01 4.40010e+01 -9.18694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46133e+04 -1.52733e+04 -1.26058e+05 3.14026e+04 -9.46551e+04 Temperature Pressure (bar) Constr. rmsd 3.00381e+02 -1.04841e+02 2.08222e-04 DD step 28820999 load imb.: force 18.8% Step Time Lambda 28821000 576420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06231e+03 1.22356e+04 1.26326e+01 7.72073e+01 -9.07098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46728e+04 -1.51841e+04 -1.25179e+05 3.09689e+04 -9.42100e+04 Temperature Pressure (bar) Constr. rmsd 2.96233e+02 -5.27482e+01 1.97239e-04 DD step 28821499 load imb.: force 20.3% Step Time Lambda 28821500 576430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21324e+03 1.24059e+04 3.33717e+01 6.43041e+01 -9.13926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43332e+04 -1.55376e+04 -1.25546e+05 3.14379e+04 -9.41086e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 -7.51303e+01 2.00382e-04 DD step 28821999 load imb.: force 19.8% Step Time Lambda 28822000 576440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06143e+03 1.21339e+04 2.57780e+01 5.93780e+01 -9.16461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42884e+04 -1.51680e+04 -1.25822e+05 3.11565e+04 -9.46655e+04 Temperature Pressure (bar) Constr. rmsd 2.98027e+02 1.24693e+01 1.93731e-04 DD step 28822499 load imb.: force 16.7% Step Time Lambda 28822500 576450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08381e+03 1.23994e+04 2.52494e+01 5.81552e+01 -9.16772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53752e+04 -1.51551e+04 -1.26641e+05 3.14781e+04 -9.51626e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 1.89537e+01 1.94883e-04 DD step 28822999 load imb.: force 18.4% Step Time Lambda 28823000 576460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91693e+03 1.21970e+04 2.16717e+01 5.51274e+01 -9.13465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45987e+04 -1.52544e+04 -1.26009e+05 3.14079e+04 -9.46009e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 -3.01714e+01 2.00248e-04 DD step 28823499 load imb.: force 17.6% Step Time Lambda 28823500 576470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26881e+03 1.23679e+04 2.75730e+01 6.77458e+01 -9.14539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47835e+04 -1.54253e+04 -1.25931e+05 3.14764e+04 -9.44542e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 2.17384e+01 2.05324e-04 DD step 28823999 load imb.: force 20.8% Step Time Lambda 28824000 576480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09923e+03 1.20612e+04 3.00619e+01 5.93978e+01 -9.13376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47900e+04 -1.52502e+04 -1.26128e+05 3.16493e+04 -9.44785e+04 Temperature Pressure (bar) Constr. rmsd 3.02741e+02 -4.67774e-02 1.98480e-04 DD step 28824499 load imb.: force 16.2% Step Time Lambda 28824500 576490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01549e+03 1.24195e+04 2.86549e+01 6.44177e+01 -9.09705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47088e+04 -1.52320e+04 -1.25383e+05 3.11462e+04 -9.42370e+04 Temperature Pressure (bar) Constr. rmsd 2.97929e+02 -6.54514e+01 2.05110e-04 DD step 28824999 load imb.: force 19.3% Step Time Lambda 28825000 576500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11023e+03 1.19797e+04 1.87142e+01 6.70246e+01 -9.18126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42237e+04 -1.51073e+04 -1.25968e+05 3.11573e+04 -9.48107e+04 Temperature Pressure (bar) Constr. rmsd 2.98034e+02 -4.34582e+01 1.97078e-04 DD step 28825499 load imb.: force 17.7% Step Time Lambda 28825500 576510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03880e+03 1.22356e+04 4.02093e+01 6.68128e+01 -9.15111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47023e+04 -1.52819e+04 -1.26114e+05 3.14088e+04 -9.47050e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 -2.02212e+01 1.92087e-04 DD step 28825999 load imb.: force 19.4% Step Time Lambda 28826000 576520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04573e+03 1.22819e+04 2.76659e+01 6.11762e+01 -9.13222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47510e+04 -1.53636e+04 -1.26020e+05 3.09347e+04 -9.50857e+04 Temperature Pressure (bar) Constr. rmsd 2.95905e+02 1.95856e+01 1.92384e-04 DD step 28826499 load imb.: force 19.4% Step Time Lambda 28826500 576530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18556e+03 1.22152e+04 3.52173e+01 7.62106e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53386e+04 -1.53447e+04 -1.26270e+05 3.15116e+04 -9.47586e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 -4.86463e+01 1.95131e-04 DD step 28826999 load imb.: force 18.6% Step Time Lambda 28827000 576540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27287e+03 1.21260e+04 1.80505e+01 5.98113e+01 -9.11263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46491e+04 -1.52777e+04 -1.25576e+05 3.15248e+04 -9.40514e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 -7.12265e+01 1.95217e-04 DD step 28827499 load imb.: force 23.8% Step Time Lambda 28827500 576550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10266e+03 1.22881e+04 3.58618e+01 4.38517e+01 -9.13515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49394e+04 -1.51901e+04 -1.26010e+05 3.15251e+04 -9.44854e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 -1.79485e+01 1.95942e-04 DD step 28827999 load imb.: force 19.9% Step Time Lambda 28828000 576560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03134e+03 1.22737e+04 3.85094e+01 5.10755e+01 -9.14458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48581e+04 -1.52845e+04 -1.26194e+05 3.05804e+04 -9.56133e+04 Temperature Pressure (bar) Constr. rmsd 2.92516e+02 -2.72723e+01 1.83609e-04 DD step 28828499 load imb.: force 18.3% Step Time Lambda 28828500 576570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13860e+03 1.21769e+04 3.00008e+01 5.99953e+01 -9.12225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45862e+04 -1.53100e+04 -1.25713e+05 3.11153e+04 -9.45979e+04 Temperature Pressure (bar) Constr. rmsd 2.97633e+02 -1.35983e+01 1.81949e-04 DD step 28828999 load imb.: force 19.4% Step Time Lambda 28829000 576580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08120e+03 1.22118e+04 2.06598e+01 5.04137e+01 -9.07618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46438e+04 -1.52355e+04 -1.25277e+05 3.12605e+04 -9.40165e+04 Temperature Pressure (bar) Constr. rmsd 2.99022e+02 -9.30733e+01 1.90344e-04 DD step 28829499 load imb.: force 17.5% Step Time Lambda 28829500 576590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96554e+03 1.22391e+04 2.67545e+01 7.08868e+01 -9.13094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48257e+04 -1.53087e+04 -1.26141e+05 3.09873e+04 -9.51542e+04 Temperature Pressure (bar) Constr. rmsd 2.96408e+02 9.70070e+00 1.98250e-04 DD step 28829999 load imb.: force 20.7% Step Time Lambda 28830000 576600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09364e+03 1.22042e+04 3.32981e+01 3.90051e+01 -9.11135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50521e+04 -1.53488e+04 -1.26144e+05 3.11191e+04 -9.50252e+04 Temperature Pressure (bar) Constr. rmsd 2.97669e+02 -5.59789e+01 1.99267e-04 DD step 28830499 load imb.: force 18.5% Step Time Lambda 28830500 576610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09338e+03 1.23217e+04 3.59572e+01 3.93992e+01 -9.14708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52956e+04 -1.53496e+04 -1.26626e+05 3.14133e+04 -9.52123e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 -4.62475e+01 1.99319e-04 DD step 28830999 load imb.: force 18.0% Step Time Lambda 28831000 576620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05800e+03 1.22558e+04 2.76406e+01 4.34366e+01 -9.10381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51748e+04 -1.52877e+04 -1.26116e+05 3.11860e+04 -9.49297e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 1.42347e+02 1.92215e-04 DD step 28831499 load imb.: force 16.9% Step Time Lambda 28831500 576630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02678e+03 1.23068e+04 2.31616e+01 5.13636e+01 -9.09629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48323e+04 -1.51871e+04 -1.25574e+05 3.11704e+04 -9.44037e+04 Temperature Pressure (bar) Constr. rmsd 2.98161e+02 -5.91596e+01 1.99238e-04 DD step 28831999 load imb.: force 19.0% Step Time Lambda 28832000 576640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22002e+03 1.21552e+04 2.17575e+01 6.73172e+01 -9.17254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46312e+04 -1.51940e+04 -1.26086e+05 3.15932e+04 -9.44931e+04 Temperature Pressure (bar) Constr. rmsd 3.02205e+02 2.57822e+01 1.82849e-04 DD step 28832499 load imb.: force 18.8% Step Time Lambda 28832500 576650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14758e+03 1.22186e+04 2.85071e+01 4.20288e+01 -9.15068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49132e+04 -1.52011e+04 -1.26184e+05 3.11899e+04 -9.49945e+04 Temperature Pressure (bar) Constr. rmsd 2.98347e+02 -9.56109e+00 1.90517e-04 DD step 28832999 load imb.: force 17.5% Step Time Lambda 28833000 576660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16890e+03 1.24763e+04 3.04641e+01 7.65776e+01 -9.10115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53499e+04 -1.54663e+04 -1.26075e+05 3.17835e+04 -9.42919e+04 Temperature Pressure (bar) Constr. rmsd 3.04025e+02 2.85322e+01 2.03923e-04 DD step 28833499 load imb.: force 20.2% Step Time Lambda 28833500 576670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21693e+03 1.21348e+04 2.84920e+01 7.17975e+01 -9.14071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51858e+04 -1.52488e+04 -1.26390e+05 3.11235e+04 -9.52662e+04 Temperature Pressure (bar) Constr. rmsd 2.97711e+02 9.52863e+01 1.84747e-04 DD step 28833999 load imb.: force 18.8% Step Time Lambda 28834000 576680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94058e+03 1.21994e+04 2.75100e+01 5.69758e+01 -9.13242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49484e+04 -1.52288e+04 -1.26277e+05 3.15376e+04 -9.47393e+04 Temperature Pressure (bar) Constr. rmsd 3.01672e+02 -1.24265e+01 1.86210e-04 DD step 28834499 load imb.: force 15.5% Step Time Lambda 28834500 576690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00319e+03 1.21398e+04 3.32584e+01 5.70520e+01 -9.18804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47203e+04 -1.51018e+04 -1.26469e+05 3.16590e+04 -9.48101e+04 Temperature Pressure (bar) Constr. rmsd 3.02834e+02 2.15927e+01 1.96713e-04 DD step 28834999 load imb.: force 17.9% Step Time Lambda 28835000 576700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11165e+03 1.21940e+04 2.84841e+01 4.57540e+01 -9.13291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46543e+04 -1.52398e+04 -1.25843e+05 3.10558e+04 -9.47875e+04 Temperature Pressure (bar) Constr. rmsd 2.97064e+02 -1.11021e+01 2.06521e-04 DD step 28835499 load imb.: force 15.1% Step Time Lambda 28835500 576710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21125e+03 1.23106e+04 2.92637e+01 9.13875e+01 -9.16412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46372e+04 -1.53513e+04 -1.25987e+05 3.09925e+04 -9.49947e+04 Temperature Pressure (bar) Constr. rmsd 2.96458e+02 5.70835e+01 1.96159e-04 DD step 28835999 load imb.: force 21.0% Step Time Lambda 28836000 576720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10947e+03 1.20719e+04 2.90659e+01 6.24124e+01 -9.16073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41086e+04 -1.50920e+04 -1.25535e+05 3.16712e+04 -9.38637e+04 Temperature Pressure (bar) Constr. rmsd 3.02951e+02 -2.58356e+01 1.92713e-04 DD step 28836499 load imb.: force 18.9% Step Time Lambda 28836500 576730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20698e+03 1.23581e+04 2.25073e+01 4.57385e+01 -9.10292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48133e+04 -1.54174e+04 -1.25627e+05 3.12752e+04 -9.43514e+04 Temperature Pressure (bar) Constr. rmsd 2.99162e+02 7.98729e+00 2.02515e-04 DD step 28836999 load imb.: force 17.6% Step Time Lambda 28837000 576740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13882e+03 1.22778e+04 2.86152e+01 5.48088e+01 -9.10926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42950e+04 -1.52354e+04 -1.25123e+05 3.11275e+04 -9.39955e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 -1.47925e+01 1.92133e-04 DD step 28837499 load imb.: force 22.1% Step Time Lambda 28837500 576750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09934e+03 1.21836e+04 1.91348e+01 5.22380e+01 -9.12540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45522e+04 -1.52283e+04 -1.25680e+05 3.09807e+04 -9.46995e+04 Temperature Pressure (bar) Constr. rmsd 2.96345e+02 2.09047e+00 1.85654e-04 DD step 28837999 load imb.: force 15.6% Step Time Lambda 28838000 576760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05484e+03 1.22949e+04 2.92696e+01 7.53809e+01 -9.14064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46478e+04 -1.53677e+04 -1.25968e+05 3.15731e+04 -9.43944e+04 Temperature Pressure (bar) Constr. rmsd 3.02012e+02 2.96570e+01 2.04597e-04 DD step 28838499 load imb.: force 18.7% Step Time Lambda 28838500 576770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02400e+03 1.23783e+04 4.06791e+01 5.58321e+01 -9.15651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50315e+04 -1.53218e+04 -1.26420e+05 3.15180e+04 -9.49017e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 -7.30440e+01 2.03604e-04 DD step 28838999 load imb.: force 18.8% Step Time Lambda 28839000 576780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18590e+03 1.24738e+04 3.34061e+01 6.39754e+01 -9.08214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50407e+04 -1.53243e+04 -1.25429e+05 3.11498e+04 -9.42795e+04 Temperature Pressure (bar) Constr. rmsd 2.97963e+02 5.86743e+01 1.97850e-04 DD step 28839499 load imb.: force 16.0% Step Time Lambda 28839500 576790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09398e+03 1.21357e+04 4.71001e+01 6.80455e+01 -9.11530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43549e+04 -1.52778e+04 -1.25441e+05 3.17754e+04 -9.36656e+04 Temperature Pressure (bar) Constr. rmsd 3.03947e+02 -1.04733e+01 2.01258e-04 DD step 28839999 load imb.: force 18.6% Step Time Lambda 28840000 576800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13902e+03 1.23519e+04 4.37033e+01 6.06971e+01 -9.14097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50768e+04 -1.53667e+04 -1.26258e+05 3.19384e+04 -9.43195e+04 Temperature Pressure (bar) Constr. rmsd 3.05506e+02 6.54350e+01 2.03239e-04 DD step 28840499 load imb.: force 21.9% Step Time Lambda 28840500 576810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95084e+03 1.20995e+04 2.88058e+01 6.72438e+01 -9.10845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48126e+04 -1.51675e+04 -1.25918e+05 3.10759e+04 -9.48423e+04 Temperature Pressure (bar) Constr. rmsd 2.97256e+02 -9.31850e+01 1.95623e-04 DD step 28840999 load imb.: force 19.1% Step Time Lambda 28841000 576820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07048e+03 1.22246e+04 2.57997e+01 6.18500e+01 -9.09952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51466e+04 -1.52407e+04 -1.26000e+05 3.08740e+04 -9.51258e+04 Temperature Pressure (bar) Constr. rmsd 2.95325e+02 3.62509e+01 1.96054e-04 DD step 28841499 load imb.: force 16.7% Step Time Lambda 28841500 576830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18796e+03 1.21973e+04 3.29150e+01 5.82891e+01 -9.14101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48186e+04 -1.52408e+04 -1.25993e+05 3.12732e+04 -9.47198e+04 Temperature Pressure (bar) Constr. rmsd 2.99143e+02 2.32785e+01 1.90107e-04 DD step 28841999 load imb.: force 18.5% Step Time Lambda 28842000 576840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89080e+03 1.22729e+04 2.36398e+01 6.09135e+01 -9.09177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46757e+04 -1.51333e+04 -1.25478e+05 3.16238e+04 -9.38546e+04 Temperature Pressure (bar) Constr. rmsd 3.02498e+02 -6.57619e+01 2.10134e-04 DD step 28842499 load imb.: force 18.1% Step Time Lambda 28842500 576850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97707e+03 1.23179e+04 2.85711e+01 5.60573e+01 -9.10832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50918e+04 -1.52938e+04 -1.26089e+05 3.14300e+04 -9.46591e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 3.40559e+01 1.95167e-04 DD step 28842999 load imb.: force 21.7% Step Time Lambda 28843000 576860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14059e+03 1.23313e+04 2.25442e+01 5.24493e+01 -9.11875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46191e+04 -1.53046e+04 -1.25564e+05 3.15763e+04 -9.39880e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 2.68082e+01 1.91086e-04 DD step 28843499 load imb.: force 18.7% Step Time Lambda 28843500 576870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20142e+03 1.22054e+04 2.66712e+01 4.72182e+01 -9.15616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49806e+04 -1.52713e+04 -1.26333e+05 3.16830e+04 -9.46498e+04 Temperature Pressure (bar) Constr. rmsd 3.03064e+02 3.44844e+01 1.93135e-04 DD step 28843999 load imb.: force 17.2% Step Time Lambda 28844000 576880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87462e+03 1.22429e+04 3.52491e+01 5.34509e+01 -9.10959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50991e+04 -1.51330e+04 -1.26122e+05 3.13903e+04 -9.47314e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 1.06159e+02 1.93181e-04 DD step 28844499 load imb.: force 21.2% Step Time Lambda 28844500 576890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04255e+03 1.22086e+04 2.80619e+01 6.62967e+01 -9.12031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51891e+04 -1.52423e+04 -1.26289e+05 3.14532e+04 -9.48358e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 -8.51855e+01 1.99187e-04 DD step 28844999 load imb.: force 17.4% Step Time Lambda 28845000 576900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95550e+03 1.22589e+04 3.68950e+01 6.74984e+01 -9.09662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55114e+04 -1.52253e+04 -1.26384e+05 3.12327e+04 -9.51513e+04 Temperature Pressure (bar) Constr. rmsd 2.98756e+02 5.08477e+01 1.94285e-04 DD step 28845499 load imb.: force 17.0% Step Time Lambda 28845500 576910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07095e+03 1.20954e+04 2.47527e+01 6.19767e+01 -9.05082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44620e+04 -1.51033e+04 -1.24820e+05 3.17034e+04 -9.31170e+04 Temperature Pressure (bar) Constr. rmsd 3.03258e+02 5.31788e+01 1.94669e-04 DD step 28845999 load imb.: force 19.4% Step Time Lambda 28846000 576920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03847e+03 1.22660e+04 1.73755e+01 4.38730e+01 -9.11155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42688e+04 -1.52351e+04 -1.25254e+05 3.15543e+04 -9.36994e+04 Temperature Pressure (bar) Constr. rmsd 3.01832e+02 1.12607e+01 1.76444e-04 DD step 28846499 load imb.: force 19.5% Step Time Lambda 28846500 576930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04381e+03 1.22308e+04 1.64136e+01 3.41226e+01 -9.09744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48333e+04 -1.51879e+04 -1.25671e+05 3.14517e+04 -9.42189e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 1.22898e+01 1.84292e-04 DD step 28846999 load imb.: force 17.4% Step Time Lambda 28847000 576940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16296e+03 1.24272e+04 2.13033e+01 6.63316e+01 -9.15836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47177e+04 -1.52823e+04 -1.25906e+05 3.16005e+04 -9.43053e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 -4.97767e+01 1.93086e-04 DD step 28847499 load imb.: force 20.4% Step Time Lambda 28847500 576950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07499e+03 1.22506e+04 2.72566e+01 7.15468e+01 -9.12269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42387e+04 -1.51169e+04 -1.25158e+05 3.15285e+04 -9.36295e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 -4.52952e+01 1.98372e-04 DD step 28847999 load imb.: force 17.5% Step Time Lambda 28848000 576960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16207e+03 1.21866e+04 3.18334e+01 6.80822e+01 -9.13041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47714e+04 -1.53128e+04 -1.25940e+05 3.15282e+04 -9.44117e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 -6.06170e+01 1.89718e-04 DD step 28848499 load imb.: force 18.4% Step Time Lambda 28848500 576970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06865e+03 1.22758e+04 4.06852e+01 5.86928e+01 -9.15363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41275e+04 -1.52659e+04 -1.25486e+05 3.17326e+04 -9.37534e+04 Temperature Pressure (bar) Constr. rmsd 3.03537e+02 -5.66270e+01 1.96009e-04 DD step 28848999 load imb.: force 18.0% Step Time Lambda 28849000 576980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86044e+03 1.22266e+04 3.11363e+01 6.46077e+01 -9.12621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44373e+04 -1.52633e+04 -1.25780e+05 3.10000e+04 -9.47799e+04 Temperature Pressure (bar) Constr. rmsd 2.96530e+02 -8.67500e+00 1.89451e-04 DD step 28849499 load imb.: force 19.1% Step Time Lambda 28849500 576990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17481e+03 1.22330e+04 2.73524e+01 4.85015e+01 -9.10538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45409e+04 -1.50761e+04 -1.25187e+05 3.10680e+04 -9.41192e+04 Temperature Pressure (bar) Constr. rmsd 2.97180e+02 -1.00770e+01 1.88025e-04 Writing checkpoint, step 28849700 at Fri Nov 28 07:32:35 2014 DD step 28849999 load imb.: force 20.6% Step Time Lambda 28850000 577000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21267e+03 1.24303e+04 4.30346e+01 6.33990e+01 -9.12454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51456e+04 -1.52306e+04 -1.25872e+05 3.20827e+04 -9.37894e+04 Temperature Pressure (bar) Constr. rmsd 3.06887e+02 1.01646e+02 1.99513e-04 DD step 28850499 load imb.: force 17.3% Step Time Lambda 28850500 577010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99044e+03 1.24455e+04 3.39114e+01 6.15351e+01 -9.17820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45045e+04 -1.51426e+04 -1.25898e+05 3.10089e+04 -9.48888e+04 Temperature Pressure (bar) Constr. rmsd 2.96615e+02 -6.01892e+01 1.99937e-04 DD step 28850999 load imb.: force 18.0% Step Time Lambda 28851000 577020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01585e+03 1.22788e+04 1.87859e+01 6.56040e+01 -9.10807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47022e+04 -1.51624e+04 -1.25566e+05 3.12435e+04 -9.43229e+04 Temperature Pressure (bar) Constr. rmsd 2.98859e+02 -2.74443e+00 1.87176e-04 DD step 28851499 load imb.: force 17.5% Step Time Lambda 28851500 577030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01801e+03 1.22994e+04 3.87937e+01 6.53637e+01 -9.15747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50129e+04 -1.49875e+04 -1.26154e+05 3.16231e+04 -9.45305e+04 Temperature Pressure (bar) Constr. rmsd 3.02491e+02 2.40210e+01 2.01121e-04 DD step 28851999 load imb.: force 17.3% Step Time Lambda 28852000 577040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10599e+03 1.22383e+04 2.41023e+01 5.37687e+01 -9.10758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47141e+04 -1.51422e+04 -1.25510e+05 3.15567e+04 -9.39533e+04 Temperature Pressure (bar) Constr. rmsd 3.01855e+02 7.09402e+01 1.99427e-04 DD step 28852499 load imb.: force 19.2% Step Time Lambda 28852500 577050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17604e+03 1.20607e+04 1.79119e+01 5.29576e+01 -9.12015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45328e+04 -1.51310e+04 -1.25558e+05 3.16342e+04 -9.39235e+04 Temperature Pressure (bar) Constr. rmsd 3.02596e+02 -8.62061e+01 1.92690e-04 DD step 28852999 load imb.: force 20.5% Step Time Lambda 28853000 577060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20411e+03 1.22672e+04 4.65557e+01 6.96535e+01 -9.16360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44041e+04 -1.52341e+04 -1.25687e+05 3.13248e+04 -9.43620e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 3.13194e+01 1.91353e-04 DD step 28853499 load imb.: force 24.8% Step Time Lambda 28853500 577070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08672e+03 1.24564e+04 4.77564e+01 5.78245e+01 -9.12334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47864e+04 -1.53260e+04 -1.25697e+05 3.13231e+04 -9.43739e+04 Temperature Pressure (bar) Constr. rmsd 2.99621e+02 2.17048e+01 1.93585e-04 DD step 28853999 load imb.: force 20.6% Step Time Lambda 28854000 577080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16047e+03 1.20739e+04 4.60462e+01 5.53478e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45545e+04 -1.51628e+04 -1.25600e+05 3.13184e+04 -9.42819e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 -5.11203e-01 1.86101e-04 DD step 28854499 load imb.: force 19.1% Step Time Lambda 28854500 577090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08178e+03 1.23046e+04 3.84467e+01 5.50945e+01 -9.13566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44653e+04 -1.51643e+04 -1.25506e+05 3.10270e+04 -9.44793e+04 Temperature Pressure (bar) Constr. rmsd 2.96788e+02 3.88844e+01 1.86570e-04 DD step 28854999 load imb.: force 17.8% Step Time Lambda 28855000 577100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04583e+03 1.22257e+04 4.58585e+01 9.41056e+01 -9.12055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43134e+04 -1.53179e+04 -1.25425e+05 3.13538e+04 -9.40714e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 -5.33540e+01 2.05020e-04 DD step 28855499 load imb.: force 19.8% Step Time Lambda 28855500 577110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01868e+03 1.22390e+04 4.04596e+01 5.31191e+01 -9.10496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48601e+04 -1.51729e+04 -1.25731e+05 3.18282e+04 -9.39032e+04 Temperature Pressure (bar) Constr. rmsd 3.04452e+02 1.07222e+02 2.13915e-04 DD step 28855999 load imb.: force 18.8% Step Time Lambda 28856000 577120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99287e+03 1.23466e+04 2.47567e+01 4.91326e+01 -9.10320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42221e+04 -1.50719e+04 -1.24913e+05 3.14831e+04 -9.34295e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 -5.34464e+01 1.99844e-04 DD step 28856499 load imb.: force 22.3% Step Time Lambda 28856500 577130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02205e+03 1.22634e+04 4.40184e+01 6.21734e+01 -9.08269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45795e+04 -1.52007e+04 -1.25216e+05 3.12761e+04 -9.39394e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 -1.56748e+01 1.95048e-04 DD step 28856999 load imb.: force 19.1% Step Time Lambda 28857000 577140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97563e+03 1.22283e+04 2.58143e+01 5.09004e+01 -9.13310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44786e+04 -1.52425e+04 -1.25771e+05 3.12629e+04 -9.45085e+04 Temperature Pressure (bar) Constr. rmsd 2.99045e+02 -1.87087e+01 1.91096e-04 DD step 28857499 load imb.: force 18.3% Step Time Lambda 28857500 577150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94586e+03 1.24568e+04 2.22970e+01 5.57832e+01 -9.08625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56067e+04 -1.53380e+04 -1.26326e+05 3.12420e+04 -9.50845e+04 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 -4.09188e+01 1.91195e-04 DD step 28857999 load imb.: force 17.8% Step Time Lambda 28858000 577160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83524e+03 1.23443e+04 3.73815e+01 6.91604e+01 -9.04975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40866e+04 -1.51707e+04 -1.24469e+05 3.12827e+04 -9.31860e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 -4.71284e+01 1.90886e-04 DD step 28858499 load imb.: force 20.1% Step Time Lambda 28858500 577170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90629e+03 1.22020e+04 3.45265e+01 7.62267e+01 -9.09064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47364e+04 -1.51618e+04 -1.25586e+05 3.15863e+04 -9.39992e+04 Temperature Pressure (bar) Constr. rmsd 3.02139e+02 -2.78096e+01 1.90824e-04 DD step 28858999 load imb.: force 17.5% Step Time Lambda 28859000 577180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20106e+03 1.23609e+04 3.48288e+01 5.92013e+01 -9.11870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53140e+04 -1.53839e+04 -1.26229e+05 3.12441e+04 -9.49848e+04 Temperature Pressure (bar) Constr. rmsd 2.98865e+02 2.66144e+01 1.97667e-04 DD step 28859499 load imb.: force 18.8% Step Time Lambda 28859500 577190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95364e+03 1.22847e+04 6.29266e+01 7.02753e+01 -9.12365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49680e+04 -1.52930e+04 -1.26126e+05 3.14009e+04 -9.47251e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 3.22692e+01 2.00390e-04 DD step 28859999 load imb.: force 18.6% Step Time Lambda 28860000 577200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18578e+03 1.23658e+04 5.07906e+01 6.23045e+01 -9.09029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53845e+04 -1.54303e+04 -1.26053e+05 3.15703e+04 -9.44826e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 -6.24813e+01 2.24146e-04 DD step 28860499 load imb.: force 19.4% Step Time Lambda 28860500 577210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17569e+03 1.23554e+04 3.22140e+01 5.87766e+01 -9.08907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46512e+04 -1.51696e+04 -1.25089e+05 3.09170e+04 -9.41724e+04 Temperature Pressure (bar) Constr. rmsd 2.95736e+02 2.81163e+01 1.99157e-04 DD step 28860999 load imb.: force 17.1% Step Time Lambda 28861000 577220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17103e+03 1.22086e+04 4.18919e+01 7.85444e+01 -9.09178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45345e+04 -1.52114e+04 -1.25164e+05 3.11412e+04 -9.40223e+04 Temperature Pressure (bar) Constr. rmsd 2.97881e+02 1.27516e+01 2.07410e-04 DD step 28861499 load imb.: force 18.3% Step Time Lambda 28861500 577230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06706e+03 1.23181e+04 4.98373e+01 5.00528e+01 -9.04123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48889e+04 -1.53864e+04 -1.25203e+05 3.18996e+04 -9.33030e+04 Temperature Pressure (bar) Constr. rmsd 3.05136e+02 -6.76462e+00 2.08777e-04 DD step 28861999 load imb.: force 19.9% Step Time Lambda 28862000 577240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00966e+03 1.22194e+04 5.35888e+01 6.34910e+01 -9.10539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44178e+04 -1.51021e+04 -1.25228e+05 3.17098e+04 -9.35180e+04 Temperature Pressure (bar) Constr. rmsd 3.03319e+02 -3.42673e+01 1.93266e-04 DD step 28862499 load imb.: force 21.3% Step Time Lambda 28862500 577250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10488e+03 1.21060e+04 2.43257e+01 7.31791e+01 -9.10177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41655e+04 -1.51700e+04 -1.25045e+05 3.12527e+04 -9.37920e+04 Temperature Pressure (bar) Constr. rmsd 2.98947e+02 -3.76230e+01 1.98936e-04 DD step 28862999 load imb.: force 17.7% Step Time Lambda 28863000 577260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15141e+03 1.21442e+04 2.45553e+01 7.52455e+01 -9.12005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52323e+04 -1.53112e+04 -1.26349e+05 3.12382e+04 -9.51104e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 -1.27853e+01 1.95008e-04 DD step 28863499 load imb.: force 18.8% Step Time Lambda 28863500 577270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08016e+03 1.19692e+04 3.95214e+01 5.12626e+01 -9.04475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44134e+04 -1.51136e+04 -1.24834e+05 3.16265e+04 -9.32078e+04 Temperature Pressure (bar) Constr. rmsd 3.02523e+02 5.03125e+01 1.96718e-04 DD step 28863999 load imb.: force 19.5% Step Time Lambda 28864000 577280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18216e+03 1.22959e+04 2.70082e+01 8.57178e+01 -9.09159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46015e+04 -1.53535e+04 -1.25280e+05 3.11671e+04 -9.41131e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 -6.40164e+01 1.96492e-04 DD step 28864499 load imb.: force 17.6% Step Time Lambda 28864500 577290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21970e+03 1.23268e+04 3.38047e+01 6.98916e+01 -9.07540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51224e+04 -1.54384e+04 -1.25665e+05 3.14322e+04 -9.42323e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 6.18320e+00 1.94851e-04 DD step 28864999 load imb.: force 18.0% Step Time Lambda 28865000 577300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08884e+03 1.23998e+04 3.06248e+01 7.76594e+01 -9.11481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50300e+04 -1.52668e+04 -1.25848e+05 3.15716e+04 -9.42765e+04 Temperature Pressure (bar) Constr. rmsd 3.01998e+02 -1.74000e+01 1.92355e-04 DD step 28865499 load imb.: force 19.5% Step Time Lambda 28865500 577310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17416e+03 1.22383e+04 3.50937e+01 7.04072e+01 -9.04397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48122e+04 -1.52384e+04 -1.24972e+05 3.10977e+04 -9.38746e+04 Temperature Pressure (bar) Constr. rmsd 2.97465e+02 5.43744e+01 1.93274e-04 DD step 28865999 load imb.: force 18.4% Step Time Lambda 28866000 577320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07223e+03 1.22853e+04 4.68488e+01 8.71072e+01 -9.15863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48149e+04 -1.52157e+04 -1.26125e+05 3.14306e+04 -9.46948e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 9.20635e+01 2.02440e-04 DD step 28866499 load imb.: force 21.1% Step Time Lambda 28866500 577330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87021e+03 1.24081e+04 2.78424e+01 5.42186e+01 -9.07065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47136e+04 -1.52177e+04 -1.25277e+05 3.11575e+04 -9.41199e+04 Temperature Pressure (bar) Constr. rmsd 2.98036e+02 6.79952e+01 1.83919e-04 DD step 28866999 load imb.: force 17.9% Step Time Lambda 28867000 577340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03780e+03 1.21989e+04 1.80293e+01 6.30715e+01 -9.07046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50156e+04 -1.51998e+04 -1.25602e+05 3.11980e+04 -9.44041e+04 Temperature Pressure (bar) Constr. rmsd 2.98424e+02 7.97351e+01 1.88922e-04 DD step 28867499 load imb.: force 21.4% Step Time Lambda 28867500 577350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08203e+03 1.24226e+04 3.12392e+01 6.29713e+01 -9.06493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50929e+04 -1.53568e+04 -1.25500e+05 3.14763e+04 -9.40238e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 1.20225e+01 1.98999e-04 DD step 28867999 load imb.: force 18.6% Step Time Lambda 28868000 577360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99467e+03 1.25100e+04 3.24638e+01 6.60791e+01 -9.16387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51500e+04 -1.53894e+04 -1.26575e+05 3.17224e+04 -9.48525e+04 Temperature Pressure (bar) Constr. rmsd 3.03440e+02 -4.19367e+01 2.08513e-04 DD step 28868499 load imb.: force 17.3% Step Time Lambda 28868500 577370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11385e+03 1.23360e+04 3.30349e+01 5.73950e+01 -9.12422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46043e+04 -1.53112e+04 -1.25617e+05 3.11109e+04 -9.45065e+04 Temperature Pressure (bar) Constr. rmsd 2.97591e+02 8.51639e+01 2.03356e-04 DD step 28868999 load imb.: force 17.8% Step Time Lambda 28869000 577380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06647e+03 1.22660e+04 4.60411e+01 5.92104e+01 -9.12088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50870e+04 -1.52975e+04 -1.26156e+05 3.10812e+04 -9.50745e+04 Temperature Pressure (bar) Constr. rmsd 2.97307e+02 -3.64770e+01 2.01738e-04 DD step 28869499 load imb.: force 19.2% Step Time Lambda 28869500 577390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04008e+03 1.21624e+04 5.18439e+01 6.08696e+01 -9.13765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47177e+04 -1.51381e+04 -1.25917e+05 3.11166e+04 -9.48004e+04 Temperature Pressure (bar) Constr. rmsd 2.97645e+02 -2.87155e+01 1.98436e-04 DD step 28869999 load imb.: force 21.1% Step Time Lambda 28870000 577400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81187e+03 1.20446e+04 3.60583e+01 5.22772e+01 -9.11648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47449e+04 -1.51235e+04 -1.26088e+05 3.17528e+04 -9.43356e+04 Temperature Pressure (bar) Constr. rmsd 3.03731e+02 3.00035e+00 1.96595e-04 DD step 28870499 load imb.: force 17.1% Step Time Lambda 28870500 577410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85836e+03 1.23241e+04 4.18285e+01 5.55469e+01 -9.13277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49337e+04 -1.52276e+04 -1.26209e+05 3.12692e+04 -9.49399e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 7.37314e+00 2.03808e-04 DD step 28870999 load imb.: force 19.1% Step Time Lambda 28871000 577420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16533e+03 1.23052e+04 3.72954e+01 5.47947e+01 -9.13949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47442e+04 -1.52176e+04 -1.25794e+05 3.10414e+04 -9.47527e+04 Temperature Pressure (bar) Constr. rmsd 2.96926e+02 -3.58009e+01 1.97807e-04 DD step 28871499 load imb.: force 19.3% Step Time Lambda 28871500 577430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05538e+03 1.22390e+04 4.81559e+01 8.39038e+01 -9.14035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42247e+04 -1.54092e+04 -1.25611e+05 3.13262e+04 -9.42848e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 -3.60995e+01 1.93228e-04 DD step 28871999 load imb.: force 18.9% Step Time Lambda 28872000 577440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84380e+03 1.21349e+04 3.36289e+01 4.94786e+01 -9.09692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46704e+04 -1.50923e+04 -1.25670e+05 3.12328e+04 -9.44372e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 3.42033e+01 1.94722e-04 DD step 28872499 load imb.: force 17.7% Step Time Lambda 28872500 577450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84041e+03 1.22091e+04 3.36315e+01 5.72965e+01 -9.08484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43899e+04 -1.51501e+04 -1.25248e+05 3.13706e+04 -9.38774e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 4.31958e+01 1.90499e-04 DD step 28872999 load imb.: force 18.3% Step Time Lambda 28873000 577460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06921e+03 1.20979e+04 4.24806e+01 4.83901e+01 -9.14853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49457e+04 -1.51771e+04 -1.26350e+05 3.13364e+04 -9.50137e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 6.00804e+01 1.96374e-04 DD step 28873499 load imb.: force 23.7% Step Time Lambda 28873500 577470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06054e+03 1.20258e+04 4.72179e+01 5.43871e+01 -9.14885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39397e+04 -1.50244e+04 -1.25265e+05 3.09395e+04 -9.43252e+04 Temperature Pressure (bar) Constr. rmsd 2.95952e+02 -9.15074e+01 1.76754e-04 DD step 28873999 load imb.: force 19.0% Step Time Lambda 28874000 577480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03721e+03 1.21956e+04 2.74394e+01 5.40449e+01 -9.08217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46267e+04 -1.52412e+04 -1.25375e+05 3.17304e+04 -9.36450e+04 Temperature Pressure (bar) Constr. rmsd 3.03517e+02 -4.86698e+01 1.91830e-04 DD step 28874499 load imb.: force 21.5% Step Time Lambda 28874500 577490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13782e+03 1.21437e+04 3.14828e+01 5.46571e+01 -9.07527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45474e+04 -1.52878e+04 -1.25220e+05 3.09530e+04 -9.42673e+04 Temperature Pressure (bar) Constr. rmsd 2.96080e+02 -5.44284e+01 1.97045e-04 DD step 28874999 load imb.: force 19.1% Step Time Lambda 28875000 577500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14470e+03 1.24317e+04 3.25001e+01 5.52493e+01 -9.13931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55348e+04 -1.53410e+04 -1.26605e+05 3.17283e+04 -9.48766e+04 Temperature Pressure (bar) Constr. rmsd 3.03496e+02 2.33018e+01 1.92522e-04 DD step 28875499 load imb.: force 20.0% Step Time Lambda 28875500 577510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99891e+03 1.24754e+04 3.93086e+01 5.21924e+01 -9.07207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52641e+04 -1.53950e+04 -1.25814e+05 3.18643e+04 -9.39497e+04 Temperature Pressure (bar) Constr. rmsd 3.04797e+02 4.86963e+01 2.04928e-04 DD step 28875999 load imb.: force 18.9% Step Time Lambda 28876000 577520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05872e+03 1.21238e+04 2.92610e+01 7.33601e+01 -9.08556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46580e+04 -1.52508e+04 -1.25479e+05 3.10380e+04 -9.44413e+04 Temperature Pressure (bar) Constr. rmsd 2.96894e+02 -4.42437e+01 2.02685e-04 DD step 28876499 load imb.: force 18.2% Step Time Lambda 28876500 577530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27935e+03 1.22088e+04 3.49014e+01 7.50138e+01 -9.14621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49865e+04 -1.53808e+04 -1.26231e+05 3.15832e+04 -9.46482e+04 Temperature Pressure (bar) Constr. rmsd 3.02108e+02 1.34230e+02 1.93215e-04 DD step 28876999 load imb.: force 21.9% Step Time Lambda 28877000 577540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90336e+03 1.23345e+04 3.17685e+01 7.62050e+01 -9.08700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48781e+04 -1.53521e+04 -1.25754e+05 3.13702e+04 -9.43842e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 -2.55489e+01 1.98022e-04 DD step 28877499 load imb.: force 18.5% Step Time Lambda 28877500 577550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11781e+03 1.20705e+04 3.62105e+01 8.35788e+01 -9.14460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49037e+04 -1.51969e+04 -1.26239e+05 3.11739e+04 -9.50647e+04 Temperature Pressure (bar) Constr. rmsd 2.98193e+02 8.96788e+01 1.87366e-04 DD step 28877999 load imb.: force 19.6% Step Time Lambda 28878000 577560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93553e+03 1.23491e+04 4.17041e+01 4.38939e+01 -9.11900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54037e+04 -1.53389e+04 -1.26562e+05 3.10798e+04 -9.54825e+04 Temperature Pressure (bar) Constr. rmsd 2.97294e+02 -5.20298e+01 1.92136e-04 DD step 28878499 load imb.: force 20.5% Step Time Lambda 28878500 577570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10210e+03 1.20248e+04 4.38253e+01 5.17035e+01 -9.13452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46679e+04 -1.52542e+04 -1.26045e+05 3.13805e+04 -9.46644e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 1.99154e+01 1.82381e-04 DD step 28878999 load imb.: force 24.2% Step Time Lambda 28879000 577580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86645e+03 1.24185e+04 3.72292e+01 6.73915e+01 -9.13000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48944e+04 -1.52176e+04 -1.26022e+05 3.15057e+04 -9.45167e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 -1.15985e+01 1.98694e-04 DD step 28879499 load imb.: force 23.5% Step Time Lambda 28879500 577590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10380e+03 1.20604e+04 4.52348e+01 6.36183e+01 -9.10427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44529e+04 -1.51702e+04 -1.25393e+05 3.20422e+04 -9.33505e+04 Temperature Pressure (bar) Constr. rmsd 3.06499e+02 -2.79081e+01 2.03043e-04 DD step 28879999 load imb.: force 22.6% Step Time Lambda 28880000 577600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04139e+03 1.21169e+04 3.74577e+01 6.06802e+01 -9.08009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41345e+04 -1.51037e+04 -1.24783e+05 3.12816e+04 -9.35011e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 4.51597e+00 1.99709e-04 DD step 28880499 load imb.: force 21.0% Step Time Lambda 28880500 577610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11663e+03 1.20925e+04 3.75994e+01 6.13917e+01 -9.17732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41703e+04 -1.51068e+04 -1.25742e+05 3.11979e+04 -9.45443e+04 Temperature Pressure (bar) Constr. rmsd 2.98423e+02 -1.57622e+01 1.98139e-04 DD step 28880999 load imb.: force 19.2% Step Time Lambda 28881000 577620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90222e+03 1.21505e+04 4.60621e+01 6.57364e+01 -9.07841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50779e+04 -1.52674e+04 -1.25965e+05 3.15420e+04 -9.44229e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 -1.85734e-01 1.92960e-04 DD step 28881499 load imb.: force 20.4% Step Time Lambda 28881500 577630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04205e+03 1.21792e+04 3.50541e+01 7.22465e+01 -9.11349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45263e+04 -1.52435e+04 -1.25576e+05 3.19614e+04 -9.36149e+04 Temperature Pressure (bar) Constr. rmsd 3.05726e+02 -6.77171e+00 1.98275e-04 DD step 28881999 load imb.: force 19.9% Step Time Lambda 28882000 577640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10197e+03 1.26275e+04 2.77973e+01 5.65092e+01 -9.17775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49483e+04 -1.54344e+04 -1.26346e+05 3.11764e+04 -9.51699e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 -5.41205e+01 1.98324e-04 DD step 28882499 load imb.: force 19.6% Step Time Lambda 28882500 577650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03732e+03 1.22918e+04 4.06178e+01 6.26117e+01 -9.10913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49137e+04 -1.51733e+04 -1.25746e+05 3.12378e+04 -9.45081e+04 Temperature Pressure (bar) Constr. rmsd 2.98805e+02 -2.06860e+01 1.97224e-04 DD step 28882999 load imb.: force 17.1% Step Time Lambda 28883000 577660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23634e+03 1.22979e+04 3.13886e+01 4.94868e+01 -9.12074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44703e+04 -1.52659e+04 -1.25329e+05 3.17380e+04 -9.35905e+04 Temperature Pressure (bar) Constr. rmsd 3.03589e+02 8.31623e+00 2.02039e-04 DD step 28883499 load imb.: force 18.9% Step Time Lambda 28883500 577670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92930e+03 1.23630e+04 2.34267e+01 6.73229e+01 -9.12290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42358e+04 -1.53282e+04 -1.25410e+05 3.14768e+04 -9.39331e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 -1.27911e+02 2.00801e-04 DD step 28883999 load imb.: force 19.2% Step Time Lambda 28884000 577680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94029e+03 1.21424e+04 3.12497e+01 5.84771e+01 -9.08346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48216e+04 -1.51533e+04 -1.25637e+05 3.17237e+04 -9.39134e+04 Temperature Pressure (bar) Constr. rmsd 3.03453e+02 4.69838e+01 1.99901e-04 DD step 28884499 load imb.: force 20.8% Step Time Lambda 28884500 577690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05365e+03 1.22064e+04 2.23455e+01 6.04563e+01 -9.14520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42579e+04 -1.52365e+04 -1.25604e+05 3.12541e+04 -9.43495e+04 Temperature Pressure (bar) Constr. rmsd 2.98960e+02 6.88813e+01 1.87991e-04 DD step 28884999 load imb.: force 17.6% Step Time Lambda 28885000 577700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26419e+03 1.22084e+04 3.59737e+01 5.70973e+01 -9.12528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42228e+04 -1.53332e+04 -1.25243e+05 3.18028e+04 -9.34403e+04 Temperature Pressure (bar) Constr. rmsd 3.04209e+02 -4.09016e+01 1.87554e-04 DD step 28885499 load imb.: force 18.7% Step Time Lambda 28885500 577710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00592e+03 1.22936e+04 3.35588e+01 5.99608e+01 -9.10640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44771e+04 -1.51673e+04 -1.25315e+05 3.15707e+04 -9.37446e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 -9.97270e+01 2.01685e-04 DD step 28885999 load imb.: force 18.3% Step Time Lambda 28886000 577720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19532e+03 1.22114e+04 2.64500e+01 5.64591e+01 -9.10445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47895e+04 -1.53811e+04 -1.25725e+05 3.17395e+04 -9.39859e+04 Temperature Pressure (bar) Constr. rmsd 3.03604e+02 -4.31297e+01 1.89805e-04 DD step 28886499 load imb.: force 22.6% Step Time Lambda 28886500 577730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95561e+03 1.23886e+04 3.56357e+01 5.66854e+01 -9.09396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50708e+04 -1.52728e+04 -1.25847e+05 3.12299e+04 -9.46168e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 2.51251e+00 2.07530e-04 DD step 28886999 load imb.: force 17.6% Step Time Lambda 28887000 577740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92692e+03 1.21568e+04 2.58073e+01 5.82778e+01 -9.11110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43130e+04 -1.51826e+04 -1.25439e+05 3.10258e+04 -9.44131e+04 Temperature Pressure (bar) Constr. rmsd 2.96777e+02 -9.35247e+01 1.89818e-04 DD step 28887499 load imb.: force 19.4% Step Time Lambda 28887500 577750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10725e+03 1.23561e+04 2.40303e+01 6.97214e+01 -9.13367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49383e+04 -1.53348e+04 -1.26053e+05 3.15156e+04 -9.45370e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 6.17922e+00 2.04594e-04 DD step 28887999 load imb.: force 23.1% Step Time Lambda 28888000 577760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99142e+03 1.24191e+04 3.49202e+01 7.49006e+01 -9.17751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53300e+04 -1.53577e+04 -1.26942e+05 3.16700e+04 -9.52724e+04 Temperature Pressure (bar) Constr. rmsd 3.02939e+02 -5.78038e+00 2.00105e-04 DD step 28888499 load imb.: force 20.4% Step Time Lambda 28888500 577770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87450e+03 1.21464e+04 3.86951e+01 7.08069e+01 -9.13148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41011e+04 -1.50888e+04 -1.25374e+05 3.12872e+04 -9.40871e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 -4.67304e+01 1.85908e-04 DD step 28888999 load imb.: force 16.6% Step Time Lambda 28889000 577780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00088e+03 1.22156e+04 4.26304e+01 4.27899e+01 -9.16001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41987e+04 -1.51693e+04 -1.25666e+05 3.13851e+04 -9.42811e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 3.38983e+01 2.00921e-04 DD step 28889499 load imb.: force 18.0% Step Time Lambda 28889500 577790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11385e+03 1.21787e+04 2.47784e+01 4.56644e+01 -9.12724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41305e+04 -1.52506e+04 -1.25290e+05 3.15354e+04 -9.37551e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 -1.06349e+02 2.00640e-04 DD step 28889999 load imb.: force 18.8% Step Time Lambda 28890000 577800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98504e+03 1.22161e+04 5.55663e+01 8.03920e+01 -9.10378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44149e+04 -1.52879e+04 -1.25404e+05 3.12721e+04 -9.41314e+04 Temperature Pressure (bar) Constr. rmsd 2.99133e+02 -6.44300e+00 1.94051e-04 DD step 28890499 load imb.: force 19.6% Step Time Lambda 28890500 577810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11227e+03 1.23331e+04 2.25426e+01 6.17312e+01 -9.09880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45494e+04 -1.53824e+04 -1.25390e+05 3.14845e+04 -9.39057e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 3.62958e+01 2.01085e-04 DD step 28890999 load imb.: force 19.4% Step Time Lambda 28891000 577820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26807e+03 1.23289e+04 2.37750e+01 5.53719e+01 -9.11519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50641e+04 -1.54558e+04 -1.25996e+05 3.10771e+04 -9.49186e+04 Temperature Pressure (bar) Constr. rmsd 2.97268e+02 4.58220e+01 1.83517e-04 DD step 28891499 load imb.: force 18.3% Step Time Lambda 28891500 577830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07858e+03 1.24721e+04 2.99239e+01 6.84330e+01 -9.12440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50383e+04 -1.53779e+04 -1.26011e+05 3.16692e+04 -9.43420e+04 Temperature Pressure (bar) Constr. rmsd 3.02931e+02 1.45527e+01 1.94008e-04 DD step 28891999 load imb.: force 19.3% Step Time Lambda 28892000 577840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96714e+03 1.22111e+04 2.06569e+01 7.41219e+01 -9.10627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45316e+04 -1.51847e+04 -1.25506e+05 3.12252e+04 -9.42808e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 -9.16901e+01 1.93384e-04 DD step 28892499 load imb.: force 17.7% Step Time Lambda 28892500 577850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20914e+03 1.21607e+04 2.21698e+01 5.51095e+01 -9.16420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43637e+04 -1.51789e+04 -1.25738e+05 3.10554e+04 -9.46821e+04 Temperature Pressure (bar) Constr. rmsd 2.97060e+02 1.10876e+01 1.88747e-04 DD step 28892999 load imb.: force 20.6% Step Time Lambda 28893000 577860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05298e+03 1.21440e+04 3.30340e+01 6.03914e+01 -9.11143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48329e+04 -1.52770e+04 -1.25934e+05 3.11478e+04 -9.47859e+04 Temperature Pressure (bar) Constr. rmsd 2.97944e+02 -6.31652e+01 1.92537e-04 DD step 28893499 load imb.: force 20.1% Step Time Lambda 28893500 577870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24092e+03 1.22203e+04 2.39540e+01 6.90578e+01 -9.14377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43346e+04 -1.53778e+04 -1.25596e+05 3.17473e+04 -9.38486e+04 Temperature Pressure (bar) Constr. rmsd 3.03679e+02 -9.01694e+01 2.00423e-04 DD step 28893999 load imb.: force 23.2% Step Time Lambda 28894000 577880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26293e+03 1.22339e+04 3.61049e+01 6.87948e+01 -9.11931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51350e+04 -1.54593e+04 -1.26186e+05 3.15904e+04 -9.45951e+04 Temperature Pressure (bar) Constr. rmsd 3.02178e+02 2.43805e+01 1.97157e-04 DD step 28894499 load imb.: force 17.7% Step Time Lambda 28894500 577890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97804e+03 1.22427e+04 4.16200e+01 5.98908e+01 -9.14621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52096e+04 -1.52982e+04 -1.26648e+05 3.16149e+04 -9.50328e+04 Temperature Pressure (bar) Constr. rmsd 3.02412e+02 1.17817e+01 1.86978e-04 DD step 28894999 load imb.: force 18.4% Step Time Lambda 28895000 577900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90286e+03 1.22843e+04 4.11801e+01 5.73837e+01 -9.11513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45708e+04 -1.51404e+04 -1.25577e+05 3.19926e+04 -9.35841e+04 Temperature Pressure (bar) Constr. rmsd 3.06025e+02 7.17795e+00 1.97117e-04 DD step 28895499 load imb.: force 22.3% Step Time Lambda 28895500 577910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27298e+03 1.23750e+04 2.36841e+01 4.01302e+01 -9.12787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46986e+04 -1.53734e+04 -1.25639e+05 3.16463e+04 -9.39926e+04 Temperature Pressure (bar) Constr. rmsd 3.02713e+02 -3.71289e+01 1.96625e-04 DD step 28895999 load imb.: force 19.9% Step Time Lambda 28896000 577920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86607e+03 1.22439e+04 2.61226e+01 6.79081e+01 -9.12991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48975e+04 -1.52145e+04 -1.26207e+05 3.15571e+04 -9.46500e+04 Temperature Pressure (bar) Constr. rmsd 3.01859e+02 -2.34223e+01 2.05883e-04 DD step 28896499 load imb.: force 24.5% Step Time Lambda 28896500 577930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08651e+03 1.22988e+04 1.80899e+01 5.25494e+01 -9.11474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50032e+04 -1.53841e+04 -1.26079e+05 3.13559e+04 -9.47228e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 4.48808e+00 1.99849e-04 DD step 28896999 load imb.: force 26.3% Step Time Lambda 28897000 577940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14548e+03 1.23272e+04 2.31295e+01 5.24040e+01 -9.10072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43108e+04 -1.53388e+04 -1.25108e+05 3.14668e+04 -9.36417e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 -5.64290e+01 1.97188e-04 DD step 28897499 load imb.: force 16.3% Step Time Lambda 28897500 577950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17308e+03 1.23283e+04 3.18163e+01 6.67738e+01 -9.12066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46535e+04 -1.53393e+04 -1.25599e+05 3.13172e+04 -9.42822e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 1.35863e+02 1.88889e-04 DD step 28897999 load imb.: force 17.8% Step Time Lambda 28898000 577960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96331e+03 1.21227e+04 3.35975e+01 7.04641e+01 -9.07367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43993e+04 -1.51494e+04 -1.25095e+05 3.20809e+04 -9.30144e+04 Temperature Pressure (bar) Constr. rmsd 3.06870e+02 -6.66542e+01 1.98665e-04 DD step 28898499 load imb.: force 17.6% Step Time Lambda 28898500 577970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05773e+03 1.21082e+04 3.32364e+01 8.99372e+01 -9.07928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43557e+04 -1.51297e+04 -1.24989e+05 3.16294e+04 -9.33598e+04 Temperature Pressure (bar) Constr. rmsd 3.02551e+02 2.77623e+01 1.94934e-04 DD step 28898999 load imb.: force 17.9% Step Time Lambda 28899000 577980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01260e+03 1.22713e+04 2.64902e+01 6.09261e+01 -9.12677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48995e+04 -1.52707e+04 -1.26067e+05 3.15113e+04 -9.45552e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 8.16274e+01 1.91502e-04 DD step 28899499 load imb.: force 17.6% Step Time Lambda 28899500 577990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07286e+03 1.23249e+04 2.20131e+01 6.01255e+01 -9.13757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51186e+04 -1.52728e+04 -1.26287e+05 3.13179e+04 -9.49692e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 9.37112e+01 1.97022e-04 DD step 28899999 load imb.: force 18.0% Step Time Lambda 28900000 578000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28161e+03 1.22953e+04 3.78822e+01 6.01514e+01 -9.16541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44623e+04 -1.51560e+04 -1.25597e+05 3.14445e+04 -9.41529e+04 Temperature Pressure (bar) Constr. rmsd 3.00782e+02 -2.63362e+01 2.07144e-04 DD step 28900499 load imb.: force 17.2% Step Time Lambda 28900500 578010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09279e+03 1.24071e+04 4.08752e+01 4.29203e+01 -9.13552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54283e+04 -1.52978e+04 -1.26498e+05 3.10095e+04 -9.54881e+04 Temperature Pressure (bar) Constr. rmsd 2.96621e+02 -8.18432e+01 1.94545e-04 DD step 28900999 load imb.: force 18.1% Step Time Lambda 28901000 578020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96588e+03 1.22266e+04 3.64257e+01 6.96296e+01 -9.11230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47077e+04 -1.51852e+04 -1.25717e+05 3.14266e+04 -9.42906e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 -2.40486e+01 2.04213e-04 DD step 28901499 load imb.: force 16.0% Step Time Lambda 28901500 578030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11271e+03 1.23926e+04 2.01033e+01 5.37014e+01 -9.16712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56473e+04 -1.53691e+04 -1.27108e+05 3.15317e+04 -9.55767e+04 Temperature Pressure (bar) Constr. rmsd 3.01616e+02 2.17574e+01 2.10541e-04 DD step 28901999 load imb.: force 21.0% Step Time Lambda 28902000 578040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09271e+03 1.20797e+04 2.10510e+01 4.77757e+01 -9.10329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43624e+04 -1.51999e+04 -1.25354e+05 3.18552e+04 -9.34988e+04 Temperature Pressure (bar) Constr. rmsd 3.04711e+02 2.51083e+01 1.89646e-04 DD step 28902499 load imb.: force 16.9% Step Time Lambda 28902500 578050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22166e+03 1.21464e+04 3.76877e+01 5.93409e+01 -9.15678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47043e+04 -1.52498e+04 -1.26057e+05 3.12764e+04 -9.47804e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 -2.64743e+01 1.88480e-04 DD step 28902999 load imb.: force 19.0% Step Time Lambda 28903000 578060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12646e+03 1.23536e+04 1.82304e+01 5.56111e+01 -9.14403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50618e+04 -1.55355e+04 -1.26484e+05 3.15443e+04 -9.49395e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 5.06087e+01 2.03707e-04 DD step 28903499 load imb.: force 19.0% Step Time Lambda 28903500 578070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98953e+03 1.21638e+04 4.82001e+01 5.37132e+01 -9.11059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45379e+04 -1.52809e+04 -1.25669e+05 3.11628e+04 -9.45066e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 -1.42261e+01 1.84717e-04 DD step 28903999 load imb.: force 18.0% Step Time Lambda 28904000 578080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11641e+03 1.21009e+04 2.24363e+01 5.26857e+01 -9.12368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48619e+04 -1.52374e+04 -1.26044e+05 3.16340e+04 -9.44096e+04 Temperature Pressure (bar) Constr. rmsd 3.02595e+02 5.28029e+01 2.04373e-04 DD step 28904499 load imb.: force 18.7% Step Time Lambda 28904500 578090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86179e+03 1.23811e+04 3.47847e+01 4.69800e+01 -9.11938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47371e+04 -1.52126e+04 -1.25819e+05 3.12353e+04 -9.45834e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 -1.10550e+02 1.88642e-04 DD step 28904999 load imb.: force 19.4% Step Time Lambda 28905000 578100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04523e+03 1.21253e+04 2.33736e+01 6.32816e+01 -9.09005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47927e+04 -1.53473e+04 -1.25783e+05 3.12826e+04 -9.45006e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 8.61828e+01 2.00893e-04 DD step 28905499 load imb.: force 18.5% Step Time Lambda 28905500 578110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09687e+03 1.23269e+04 2.50719e+01 5.52433e+01 -9.12167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44409e+04 -1.52283e+04 -1.25382e+05 3.12368e+04 -9.41450e+04 Temperature Pressure (bar) Constr. rmsd 2.98795e+02 -6.98961e+01 1.84271e-04 DD step 28905999 load imb.: force 21.8% Step Time Lambda 28906000 578120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92398e+03 1.25360e+04 2.23078e+01 5.34231e+01 -9.09693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48925e+04 -1.52313e+04 -1.25557e+05 3.16949e+04 -9.38625e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 -2.89020e+01 2.10281e-04 DD step 28906499 load imb.: force 17.1% Step Time Lambda 28906500 578130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11134e+03 1.22648e+04 3.02805e+01 6.02230e+01 -9.10597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52327e+04 -1.52479e+04 -1.26074e+05 3.14670e+04 -9.46067e+04 Temperature Pressure (bar) Constr. rmsd 3.00997e+02 3.63566e+01 1.89434e-04 DD step 28906999 load imb.: force 18.6% Step Time Lambda 28907000 578140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11403e+03 1.22542e+04 3.27769e+01 5.26836e+01 -9.07930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49780e+04 -1.52300e+04 -1.25547e+05 3.12626e+04 -9.42846e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 4.27308e+01 1.94695e-04 DD step 28907499 load imb.: force 20.6% Step Time Lambda 28907500 578150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18343e+03 1.22334e+04 2.99813e+01 5.56080e+01 -9.10188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49009e+04 -1.53875e+04 -1.25805e+05 3.19718e+04 -9.38330e+04 Temperature Pressure (bar) Constr. rmsd 3.05826e+02 -2.50640e+01 1.99745e-04 DD step 28907999 load imb.: force 20.9% Step Time Lambda 28908000 578160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13804e+03 1.23421e+04 3.03992e+01 4.86956e+01 -9.13591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49847e+04 -1.54181e+04 -1.26203e+05 3.10773e+04 -9.51254e+04 Temperature Pressure (bar) Constr. rmsd 2.97269e+02 -7.74275e+01 1.88954e-04 DD step 28908499 load imb.: force 20.5% Step Time Lambda 28908500 578170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02080e+03 1.21251e+04 3.84543e+01 6.69772e+01 -9.13296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45287e+04 -1.52004e+04 -1.25807e+05 3.11140e+04 -9.46934e+04 Temperature Pressure (bar) Constr. rmsd 2.97620e+02 -8.93532e+01 2.08506e-04 DD step 28908999 load imb.: force 17.3% Step Time Lambda 28909000 578180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17699e+03 1.22543e+04 2.00700e+01 6.78115e+01 -9.08797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50148e+04 -1.50691e+04 -1.25444e+05 3.13385e+04 -9.41059e+04 Temperature Pressure (bar) Constr. rmsd 2.99768e+02 -1.76485e+01 1.95347e-04 DD step 28909499 load imb.: force 18.0% Step Time Lambda 28909500 578190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31017e+03 1.20736e+04 4.00260e+01 5.85580e+01 -9.19629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42994e+04 -1.52978e+04 -1.26078e+05 3.16169e+04 -9.44609e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 2.88400e+01 1.92601e-04 DD step 28909999 load imb.: force 16.3% Step Time Lambda 28910000 578200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08532e+03 1.21180e+04 3.96241e+01 6.11913e+01 -9.15239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57722e+04 -1.52434e+04 -1.27235e+05 3.11945e+04 -9.60408e+04 Temperature Pressure (bar) Constr. rmsd 2.98391e+02 6.57892e+01 1.93364e-04 DD step 28910499 load imb.: force 18.8% Step Time Lambda 28910500 578210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18814e+03 1.20181e+04 3.93710e+01 6.51814e+01 -9.15716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41383e+04 -1.51593e+04 -1.25558e+05 3.11182e+04 -9.44402e+04 Temperature Pressure (bar) Constr. rmsd 2.97661e+02 -5.64020e+01 1.94862e-04 DD step 28910999 load imb.: force 19.0% Step Time Lambda 28911000 578220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09025e+03 1.21521e+04 2.31594e+01 6.23237e+01 -9.09782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40158e+04 -1.51555e+04 -1.24822e+05 3.14381e+04 -9.33837e+04 Temperature Pressure (bar) Constr. rmsd 3.00721e+02 3.92843e+01 1.93133e-04 DD step 28911499 load imb.: force 18.3% Step Time Lambda 28911500 578230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94861e+03 1.20256e+04 2.97054e+01 4.26505e+01 -9.06909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40367e+04 -1.51825e+04 -1.24863e+05 3.16225e+04 -9.32410e+04 Temperature Pressure (bar) Constr. rmsd 3.02485e+02 5.94611e+00 2.02356e-04 DD step 28911999 load imb.: force 17.5% Step Time Lambda 28912000 578240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14785e+03 1.23414e+04 3.87193e+01 6.42341e+01 -9.15329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49873e+04 -1.54526e+04 -1.26381e+05 3.16910e+04 -9.46896e+04 Temperature Pressure (bar) Constr. rmsd 3.03140e+02 -2.66297e+00 2.07376e-04 DD step 28912499 load imb.: force 18.4% Step Time Lambda 28912500 578250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86633e+03 1.22160e+04 1.88813e+01 6.19352e+01 -9.06494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53263e+04 -1.50915e+04 -1.25904e+05 3.14735e+04 -9.44306e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 1.10379e+02 2.02555e-04 DD step 28912999 load imb.: force 21.8% Step Time Lambda 28913000 578260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15501e+03 1.22198e+04 2.03786e+01 4.51414e+01 -9.08210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46453e+04 -1.52131e+04 -1.25239e+05 3.11457e+04 -9.40933e+04 Temperature Pressure (bar) Constr. rmsd 2.97924e+02 1.74045e+01 1.90826e-04 DD step 28913499 load imb.: force 17.3% Step Time Lambda 28913500 578270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99517e+03 1.23383e+04 2.57148e+01 5.34889e+01 -9.12991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49545e+04 -1.52787e+04 -1.26120e+05 3.17553e+04 -9.43644e+04 Temperature Pressure (bar) Constr. rmsd 3.03755e+02 1.62376e+01 1.94758e-04 DD step 28913999 load imb.: force 17.9% Step Time Lambda 28914000 578280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12688e+03 1.23464e+04 2.02265e+01 5.38333e+01 -9.07551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46605e+04 -1.53220e+04 -1.25190e+05 3.17070e+04 -9.34832e+04 Temperature Pressure (bar) Constr. rmsd 3.03293e+02 8.04452e+01 1.97558e-04 DD step 28914499 load imb.: force 19.4% Step Time Lambda 28914500 578290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97672e+03 1.22399e+04 3.42564e+01 6.10805e+01 -9.08741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45200e+04 -1.52773e+04 -1.25359e+05 3.14469e+04 -9.39125e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 -6.35910e+00 1.88638e-04 DD step 28914999 load imb.: force 19.6% Step Time Lambda 28915000 578300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12012e+03 1.20184e+04 2.59872e+01 6.66153e+01 -9.10141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45162e+04 -1.50738e+04 -1.25373e+05 3.13148e+04 -9.40582e+04 Temperature Pressure (bar) Constr. rmsd 2.99542e+02 2.11897e+01 2.05433e-04 DD step 28915499 load imb.: force 19.7% Step Time Lambda 28915500 578310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99259e+03 1.24305e+04 1.95761e+01 5.93187e+01 -9.08671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43506e+04 -1.52325e+04 -1.24948e+05 3.12670e+04 -9.36811e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 -6.66990e+01 1.83834e-04 DD step 28915999 load imb.: force 17.3% Step Time Lambda 28916000 578320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12300e+03 1.23098e+04 5.21561e+01 4.80777e+01 -9.15193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43399e+04 -1.53123e+04 -1.25638e+05 3.12518e+04 -9.43867e+04 Temperature Pressure (bar) Constr. rmsd 2.98939e+02 -6.08059e+00 2.03999e-04 DD step 28916499 load imb.: force 18.9% Step Time Lambda 28916500 578330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14744e+03 1.24143e+04 3.96360e+01 8.65232e+01 -9.13762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52305e+04 -1.54103e+04 -1.26329e+05 3.20219e+04 -9.43073e+04 Temperature Pressure (bar) Constr. rmsd 3.06305e+02 1.74475e+01 2.01033e-04 DD step 28916999 load imb.: force 23.3% Step Time Lambda 28917000 578340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03516e+03 1.21099e+04 2.21938e+01 4.84032e+01 -9.11526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41114e+04 -1.50653e+04 -1.25114e+05 3.09644e+04 -9.41493e+04 Temperature Pressure (bar) Constr. rmsd 2.96190e+02 -2.67106e+01 1.92641e-04 DD step 28917499 load imb.: force 21.5% Step Time Lambda 28917500 578350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96123e+03 1.19915e+04 3.13872e+01 4.92869e+01 -9.12696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39784e+04 -1.50160e+04 -1.25231e+05 3.09490e+04 -9.42817e+04 Temperature Pressure (bar) Constr. rmsd 2.96042e+02 6.51188e+01 1.93128e-04 DD step 28917999 load imb.: force 20.6% Step Time Lambda 28918000 578360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02379e+03 1.21773e+04 3.00509e+01 4.70354e+01 -9.08441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41631e+04 -1.51685e+04 -1.24898e+05 3.16974e+04 -9.32001e+04 Temperature Pressure (bar) Constr. rmsd 3.03201e+02 -4.46582e+01 1.92739e-04 DD step 28918499 load imb.: force 17.3% Step Time Lambda 28918500 578370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90930e+03 1.23853e+04 2.75296e+01 6.01123e+01 -9.06536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48081e+04 -1.52587e+04 -1.25338e+05 3.14334e+04 -9.39048e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 8.16750e+00 1.82360e-04 DD step 28918999 load imb.: force 19.8% Step Time Lambda 28919000 578380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33985e+03 1.23477e+04 2.55680e+01 7.02284e+01 -9.08500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48538e+04 -1.52364e+04 -1.25157e+05 3.15755e+04 -9.35813e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 -1.38136e+01 1.92375e-04 DD step 28919499 load imb.: force 20.3% Step Time Lambda 28919500 578390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09855e+03 1.24917e+04 2.74321e+01 7.93406e+01 -9.08852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52538e+04 -1.53322e+04 -1.25774e+05 3.13172e+04 -9.44569e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 -1.07687e+02 1.94397e-04 DD step 28919999 load imb.: force 18.9% Step Time Lambda 28920000 578400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06010e+03 1.23261e+04 1.49216e+01 7.08622e+01 -9.12417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42024e+04 -1.51831e+04 -1.25155e+05 3.14122e+04 -9.37431e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 -4.16591e+01 2.01840e-04 DD step 28920499 load imb.: force 19.6% Step Time Lambda 28920500 578410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98948e+03 1.24870e+04 2.83370e+01 8.63546e+01 -9.08458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48883e+04 -1.52250e+04 -1.25368e+05 3.14858e+04 -9.38822e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 4.10873e+01 1.98994e-04 DD step 28920999 load imb.: force 18.7% Step Time Lambda 28921000 578420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98544e+03 1.25373e+04 2.27625e+01 6.60800e+01 -9.08671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46355e+04 -1.51872e+04 -1.25078e+05 3.10355e+04 -9.40427e+04 Temperature Pressure (bar) Constr. rmsd 2.96870e+02 6.03483e+01 1.97740e-04 DD step 28921499 load imb.: force 19.9% Step Time Lambda 28921500 578430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95820e+03 1.22921e+04 3.82337e+01 5.25476e+01 -9.06066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47903e+04 -1.52490e+04 -1.25305e+05 3.09652e+04 -9.43396e+04 Temperature Pressure (bar) Constr. rmsd 2.96198e+02 2.54308e+01 1.89908e-04 DD step 28921999 load imb.: force 18.7% Step Time Lambda 28922000 578440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18443e+03 1.21901e+04 3.75580e+01 6.62673e+01 -9.10683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51869e+04 -1.52700e+04 -1.26047e+05 3.17030e+04 -9.43439e+04 Temperature Pressure (bar) Constr. rmsd 3.03254e+02 3.13485e+00 2.07145e-04 DD step 28922499 load imb.: force 21.8% Step Time Lambda 28922500 578450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86147e+03 1.24033e+04 2.57907e+01 3.93305e+01 -9.08346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50751e+04 -1.52092e+04 -1.25789e+05 3.11818e+04 -9.46072e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 5.89157e+01 1.95855e-04 DD step 28922999 load imb.: force 23.8% Step Time Lambda 28923000 578460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04633e+03 1.22096e+04 1.47243e+01 5.07823e+01 -9.12414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47849e+04 -1.52209e+04 -1.25926e+05 3.15680e+04 -9.43577e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 1.87804e+01 2.03139e-04 DD step 28923499 load imb.: force 20.2% Step Time Lambda 28923500 578470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92999e+03 1.21127e+04 1.74025e+01 7.09268e+01 -9.07840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41627e+04 -1.50708e+04 -1.24886e+05 3.11664e+04 -9.37200e+04 Temperature Pressure (bar) Constr. rmsd 2.98122e+02 -2.61568e+01 1.94717e-04 DD step 28923999 load imb.: force 19.1% Step Time Lambda 28924000 578480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97835e+03 1.21548e+04 1.82069e+01 7.18639e+01 -9.10021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47738e+04 -1.51951e+04 -1.25748e+05 3.12268e+04 -9.45209e+04 Temperature Pressure (bar) Constr. rmsd 2.98700e+02 8.60214e+01 1.98330e-04 DD step 28924499 load imb.: force 19.9% Step Time Lambda 28924500 578490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07969e+03 1.20690e+04 1.97093e+01 6.89280e+01 -9.07730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46482e+04 -1.51036e+04 -1.25287e+05 3.10795e+04 -9.42079e+04 Temperature Pressure (bar) Constr. rmsd 2.97291e+02 9.28172e+00 1.94739e-04 DD step 28924999 load imb.: force 18.9% Step Time Lambda 28925000 578500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06562e+03 1.24071e+04 2.69292e+01 5.76043e+01 -9.08789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49387e+04 -1.53520e+04 -1.25612e+05 3.12826e+04 -9.43297e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 4.96845e+01 1.95786e-04 DD step 28925499 load imb.: force 17.9% Step Time Lambda 28925500 578510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00289e+03 1.21734e+04 2.60107e+01 5.76301e+01 -9.08649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44854e+04 -1.51246e+04 -1.25215e+05 3.11996e+04 -9.40154e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 9.42436e+01 1.88648e-04 DD step 28925999 load imb.: force 17.9% Step Time Lambda 28926000 578520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94434e+03 1.21600e+04 1.67481e+01 6.77966e+01 -9.10480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50927e+04 -1.51885e+04 -1.26140e+05 3.14399e+04 -9.47006e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 1.00926e+02 1.88248e-04 DD step 28926499 load imb.: force 17.8% Step Time Lambda 28926500 578530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92371e+03 1.22041e+04 2.56981e+01 5.73470e+01 -9.07472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46723e+04 -1.52019e+04 -1.25410e+05 3.11396e+04 -9.42709e+04 Temperature Pressure (bar) Constr. rmsd 2.97866e+02 -6.69562e+00 1.93722e-04 DD step 28926999 load imb.: force 18.9% Step Time Lambda 28927000 578540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88739e+03 1.24799e+04 2.76026e+01 5.65527e+01 -9.09424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43086e+04 -1.51478e+04 -1.24947e+05 3.17834e+04 -9.31639e+04 Temperature Pressure (bar) Constr. rmsd 3.04024e+02 -7.77335e+01 2.00320e-04 DD step 28927499 load imb.: force 18.3% Step Time Lambda 28927500 578550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94830e+03 1.24208e+04 3.07252e+01 6.13467e+01 -9.09922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56685e+04 -1.52964e+04 -1.26496e+05 3.09836e+04 -9.55124e+04 Temperature Pressure (bar) Constr. rmsd 2.96373e+02 6.29082e+00 1.86496e-04 DD step 28927999 load imb.: force 18.8% Step Time Lambda 28928000 578560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81573e+03 1.22093e+04 2.55510e+01 6.60859e+01 -9.11974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46711e+04 -1.51574e+04 -1.25909e+05 3.11592e+04 -9.47500e+04 Temperature Pressure (bar) Constr. rmsd 2.98053e+02 -1.22770e+01 1.94900e-04 DD step 28928499 load imb.: force 20.4% Step Time Lambda 28928500 578570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20959e+03 1.23641e+04 4.19525e+01 5.37834e+01 -9.14289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49781e+04 -1.52848e+04 -1.26022e+05 3.10712e+04 -9.49512e+04 Temperature Pressure (bar) Constr. rmsd 2.97211e+02 -6.12677e+01 1.87122e-04 DD step 28928999 load imb.: force 21.8% Step Time Lambda 28929000 578580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94709e+03 1.22689e+04 4.48441e+01 3.89067e+01 -9.17578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47191e+04 -1.51537e+04 -1.26331e+05 3.16010e+04 -9.47299e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 7.63504e+01 2.04829e-04 DD step 28929499 load imb.: force 18.6% Step Time Lambda 28929500 578590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04118e+03 1.24929e+04 2.58861e+01 4.07140e+01 -9.13968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49861e+04 -1.53244e+04 -1.26107e+05 3.18768e+04 -9.42299e+04 Temperature Pressure (bar) Constr. rmsd 3.04917e+02 -3.67845e+00 2.16170e-04 DD step 28929999 load imb.: force 18.3% Step Time Lambda 28930000 578600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98123e+03 1.23083e+04 2.86744e+01 4.53034e+01 -9.15242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46385e+04 -1.51728e+04 -1.25972e+05 3.16314e+04 -9.43405e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 1.81845e+01 1.94407e-04 DD step 28930499 load imb.: force 19.8% Step Time Lambda 28930500 578610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20979e+03 1.24787e+04 2.93281e+01 5.15663e+01 -9.12626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52638e+04 -1.53280e+04 -1.26085e+05 3.09500e+04 -9.51350e+04 Temperature Pressure (bar) Constr. rmsd 2.96052e+02 4.96744e+01 2.09800e-04 DD step 28930999 load imb.: force 18.9% Step Time Lambda 28931000 578620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21595e+03 1.23227e+04 2.33225e+01 4.70495e+01 -9.09811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45148e+04 -1.51854e+04 -1.25072e+05 3.18060e+04 -9.32662e+04 Temperature Pressure (bar) Constr. rmsd 3.04240e+02 9.45304e-01 1.99626e-04 DD step 28931499 load imb.: force 19.1% Step Time Lambda 28931500 578630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01435e+03 1.23672e+04 5.48477e+01 7.85737e+01 -9.11027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40534e+04 -1.51753e+04 -1.24816e+05 3.13431e+04 -9.34733e+04 Temperature Pressure (bar) Constr. rmsd 2.99812e+02 -2.83716e+01 2.01238e-04 DD step 28931999 load imb.: force 18.8% Step Time Lambda 28932000 578640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91689e+03 1.24109e+04 2.31411e+01 7.70117e+01 -9.13857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.51875e+04 -1.25877e+05 3.17335e+04 -9.41436e+04 Temperature Pressure (bar) Constr. rmsd 3.03546e+02 -5.65517e+01 2.03185e-04 DD step 28932499 load imb.: force 19.6% Step Time Lambda 28932500 578650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14249e+03 1.25585e+04 2.88737e+01 6.81071e+01 -9.11515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51938e+04 -1.53652e+04 -1.25913e+05 3.13537e+04 -9.45589e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 4.18945e+01 2.02507e-04 DD step 28932999 load imb.: force 18.9% Step Time Lambda 28933000 578660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03138e+03 1.21358e+04 2.70298e+01 6.11842e+01 -9.11719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40294e+04 -1.50314e+04 -1.24977e+05 3.17086e+04 -9.32687e+04 Temperature Pressure (bar) Constr. rmsd 3.03308e+02 -2.69191e+00 1.98133e-04 DD step 28933499 load imb.: force 18.6% Step Time Lambda 28933500 578670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95208e+03 1.23336e+04 4.17773e+01 5.69147e+01 -9.08572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48978e+04 -1.52490e+04 -1.25620e+05 3.14635e+04 -9.41562e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 -5.76214e+01 1.96940e-04 DD step 28933999 load imb.: force 20.5% Step Time Lambda 28934000 578680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20760e+03 1.23995e+04 4.15617e+01 6.70421e+01 -9.13477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51283e+04 -1.53929e+04 -1.26153e+05 3.17779e+04 -9.43754e+04 Temperature Pressure (bar) Constr. rmsd 3.03971e+02 8.27397e+01 2.07289e-04 DD step 28934499 load imb.: force 18.2% Step Time Lambda 28934500 578690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03460e+03 1.21078e+04 2.17918e+01 4.49907e+01 -9.09700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47655e+04 -1.50384e+04 -1.25565e+05 3.10930e+04 -9.44718e+04 Temperature Pressure (bar) Constr. rmsd 2.97420e+02 5.02279e+01 1.96282e-04 DD step 28934999 load imb.: force 20.7% Step Time Lambda 28935000 578700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15614e+03 1.21847e+04 3.36693e+01 7.64686e+01 -9.07715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52097e+04 -1.51887e+04 -1.25719e+05 3.14147e+04 -9.43042e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 5.45069e+01 1.91973e-04 DD step 28935499 load imb.: force 18.1% Step Time Lambda 28935500 578710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21541e+03 1.21470e+04 3.56235e+01 4.32208e+01 -9.10289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44460e+04 -1.52770e+04 -1.25311e+05 3.13054e+04 -9.40053e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 -1.89362e+01 1.97090e-04 DD step 28935999 load imb.: force 20.8% Step Time Lambda 28936000 578720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20761e+03 1.21766e+04 4.69002e+01 6.05908e+01 -9.11360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46133e+04 -1.51479e+04 -1.25405e+05 3.19466e+04 -9.34588e+04 Temperature Pressure (bar) Constr. rmsd 3.05585e+02 1.86380e+00 1.91206e-04 DD step 28936499 load imb.: force 18.7% Step Time Lambda 28936500 578730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15202e+03 1.25102e+04 4.19902e+01 7.62689e+01 -9.15072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51969e+04 -1.54527e+04 -1.26376e+05 3.16248e+04 -9.47515e+04 Temperature Pressure (bar) Constr. rmsd 3.02506e+02 -1.50943e+01 1.98387e-04 DD step 28936999 load imb.: force 22.0% Step Time Lambda 28937000 578740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24802e+03 1.23232e+04 3.77779e+01 5.49243e+01 -9.03627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54363e+04 -1.53629e+04 -1.25498e+05 3.18549e+04 -9.36430e+04 Temperature Pressure (bar) Constr. rmsd 3.04708e+02 7.41373e+01 2.03572e-04 DD step 28937499 load imb.: force 20.3% Step Time Lambda 28937500 578750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19001e+03 1.23967e+04 4.11528e+01 5.15416e+01 -9.10175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48355e+04 -1.53760e+04 -1.25550e+05 3.17607e+04 -9.37890e+04 Temperature Pressure (bar) Constr. rmsd 3.03806e+02 2.83921e+01 1.94611e-04 DD step 28937999 load imb.: force 16.5% Step Time Lambda 28938000 578760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23178e+03 1.23051e+04 2.68262e+01 6.77134e+01 -9.14512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50824e+04 -1.52685e+04 -1.26171e+05 3.11212e+04 -9.50495e+04 Temperature Pressure (bar) Constr. rmsd 2.97689e+02 -6.42139e+01 1.91509e-04 DD step 28938499 load imb.: force 17.8% Step Time Lambda 28938500 578770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33589e+03 1.22381e+04 2.31097e+01 5.89118e+01 -9.06331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47116e+04 -1.52221e+04 -1.24911e+05 3.14879e+04 -9.34229e+04 Temperature Pressure (bar) Constr. rmsd 3.01197e+02 -3.25677e+00 1.94839e-04 DD step 28938999 load imb.: force 17.7% Step Time Lambda 28939000 578780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07319e+03 1.22896e+04 2.56723e+01 6.27103e+01 -9.16259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46578e+04 -1.52679e+04 -1.26100e+05 3.13458e+04 -9.47546e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 4.78313e+01 1.88669e-04 DD step 28939499 load imb.: force 16.8% Step Time Lambda 28939500 578790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12238e+03 1.21252e+04 2.29009e+01 5.64460e+01 -9.08558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39202e+04 -1.51542e+04 -1.24603e+05 3.10107e+04 -9.35926e+04 Temperature Pressure (bar) Constr. rmsd 2.96632e+02 1.05966e+02 1.92501e-04 DD step 28939999 load imb.: force 19.4% Step Time Lambda 28940000 578800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97803e+03 1.22970e+04 3.29093e+01 6.57088e+01 -9.07965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44129e+04 -1.52187e+04 -1.25054e+05 3.13529e+04 -9.37015e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 1.83415e+00 1.97276e-04 DD step 28940499 load imb.: force 23.0% Step Time Lambda 28940500 578810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96032e+03 1.22660e+04 3.81385e+01 7.97244e+01 -9.10338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51045e+04 -1.52418e+04 -1.26036e+05 3.16335e+04 -9.44024e+04 Temperature Pressure (bar) Constr. rmsd 3.02590e+02 3.05406e+00 1.99417e-04 DD step 28940999 load imb.: force 18.0% Step Time Lambda 28941000 578820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16958e+03 1.21598e+04 3.53233e+01 6.47504e+01 -9.13888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53467e+04 -1.52392e+04 -1.26545e+05 3.17305e+04 -9.48148e+04 Temperature Pressure (bar) Constr. rmsd 3.03518e+02 -2.62815e+01 2.05456e-04 DD step 28941499 load imb.: force 18.3% Step Time Lambda 28941500 578830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26483e+03 1.22867e+04 3.42769e+01 8.44438e+01 -9.14735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46507e+04 -1.53166e+04 -1.25771e+05 3.15786e+04 -9.41920e+04 Temperature Pressure (bar) Constr. rmsd 3.02065e+02 2.91513e+01 1.92531e-04 DD step 28941999 load imb.: force 18.9% Step Time Lambda 28942000 578840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03905e+03 1.22594e+04 2.15700e+01 6.12714e+01 -9.13290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39711e+04 -1.51896e+04 -1.25108e+05 3.14591e+04 -9.36494e+04 Temperature Pressure (bar) Constr. rmsd 3.00922e+02 -5.27323e+01 1.93940e-04 DD step 28942499 load imb.: force 19.2% Step Time Lambda 28942500 578850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13676e+03 1.24403e+04 3.25696e+01 6.23687e+01 -9.11283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52574e+04 -1.53055e+04 -1.26019e+05 3.21018e+04 -9.39174e+04 Temperature Pressure (bar) Constr. rmsd 3.07069e+02 -2.85865e+01 2.02392e-04 DD step 28942999 load imb.: force 18.5% Step Time Lambda 28943000 578860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00797e+03 1.21067e+04 2.87938e+01 5.29429e+01 -9.05200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44759e+04 -1.50027e+04 -1.24802e+05 3.18947e+04 -9.29074e+04 Temperature Pressure (bar) Constr. rmsd 3.05089e+02 -5.44043e+01 2.02078e-04 DD step 28943499 load imb.: force 16.9% Step Time Lambda 28943500 578870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17658e+03 1.20001e+04 2.66380e+01 5.29442e+01 -9.11765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38909e+04 -1.51297e+04 -1.24941e+05 3.15861e+04 -9.33547e+04 Temperature Pressure (bar) Constr. rmsd 3.02137e+02 -7.83184e+01 1.92792e-04 DD step 28943999 load imb.: force 17.6% Step Time Lambda 28944000 578880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94059e+03 1.21934e+04 4.09619e+01 4.89259e+01 -9.11831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45827e+04 -1.50886e+04 -1.25630e+05 3.12813e+04 -9.43492e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 -8.64865e+01 1.95770e-04 DD step 28944499 load imb.: force 18.3% Step Time Lambda 28944500 578890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01451e+03 1.24061e+04 2.62126e+01 4.25242e+01 -9.06628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50875e+04 -1.53121e+04 -1.25573e+05 3.16906e+04 -9.38824e+04 Temperature Pressure (bar) Constr. rmsd 3.03136e+02 -8.17064e+00 2.07165e-04 DD step 28944999 load imb.: force 21.0% Step Time Lambda 28945000 578900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21435e+03 1.22824e+04 3.85787e+01 8.25322e+01 -9.12351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39502e+04 -1.52867e+04 -1.24854e+05 3.17921e+04 -9.30621e+04 Temperature Pressure (bar) Constr. rmsd 3.04107e+02 -2.53119e+01 1.95338e-04 DD step 28945499 load imb.: force 19.5% Step Time Lambda 28945500 578910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89465e+03 1.22329e+04 3.31267e+01 7.76826e+01 -9.07809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47603e+04 -1.52515e+04 -1.25554e+05 3.13051e+04 -9.42491e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 3.95868e+01 1.90547e-04 DD step 28945999 load imb.: force 19.7% Step Time Lambda 28946000 578920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21485e+03 1.21184e+04 3.13390e+01 4.97631e+01 -9.06592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48604e+04 -1.52796e+04 -1.25385e+05 3.16872e+04 -9.36976e+04 Temperature Pressure (bar) Constr. rmsd 3.03104e+02 -2.49376e+01 2.02770e-04 DD step 28946499 load imb.: force 17.6% Step Time Lambda 28946500 578930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95330e+03 1.19978e+04 2.69902e+01 6.16950e+01 -9.16266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42944e+04 -1.50223e+04 -1.25904e+05 3.14572e+04 -9.44463e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 1.18028e+00 2.04810e-04 DD step 28946999 load imb.: force 19.5% Step Time Lambda 28947000 578940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03482e+03 1.22295e+04 3.04838e+01 6.03485e+01 -9.10586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48301e+04 -1.52913e+04 -1.25825e+05 3.16312e+04 -9.41937e+04 Temperature Pressure (bar) Constr. rmsd 3.02568e+02 1.97776e+01 2.01688e-04 DD step 28947499 load imb.: force 19.0% Step Time Lambda 28947500 578950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91068e+03 1.21617e+04 2.28847e+01 4.93555e+01 -9.10882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45170e+04 -1.51558e+04 -1.25616e+05 3.10744e+04 -9.45420e+04 Temperature Pressure (bar) Constr. rmsd 2.97242e+02 5.91646e+01 1.99506e-04 DD step 28947999 load imb.: force 18.4% Step Time Lambda 28948000 578960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02494e+03 1.23837e+04 1.96458e+01 4.95519e+01 -9.17146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48872e+04 -1.53957e+04 -1.26520e+05 3.14190e+04 -9.51007e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 1.02129e+01 1.97113e-04 DD step 28948499 load imb.: force 16.9% Step Time Lambda 28948500 578970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10343e+03 1.20888e+04 2.13232e+01 5.23987e+01 -9.14220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46514e+04 -1.52373e+04 -1.26045e+05 3.17165e+04 -9.43282e+04 Temperature Pressure (bar) Constr. rmsd 3.03384e+02 -2.01807e+01 2.06864e-04 DD step 28948999 load imb.: force 24.3% Step Time Lambda 28949000 578980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20526e+03 1.23054e+04 2.84990e+01 7.00230e+01 -9.16326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51335e+04 -1.53703e+04 -1.26527e+05 3.14569e+04 -9.50703e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 -5.99177e+00 1.92237e-04 DD step 28949499 load imb.: force 19.5% Step Time Lambda 28949500 578990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97446e+03 1.20764e+04 2.84630e+01 6.95518e+01 -9.16587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36121e+04 -1.50677e+04 -1.25190e+05 3.10785e+04 -9.41111e+04 Temperature Pressure (bar) Constr. rmsd 2.97281e+02 -3.84444e+01 1.90987e-04 DD step 28949999 load imb.: force 18.4% Step Time Lambda 28950000 579000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22470e+03 1.23260e+04 2.37061e+01 5.89664e+01 -9.13345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48938e+04 -1.52852e+04 -1.25880e+05 3.14629e+04 -9.44173e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 -3.45702e+01 1.99769e-04 DD step 28950499 load imb.: force 16.7% Step Time Lambda 28950500 579010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23026e+03 1.23877e+04 3.57727e+01 5.84459e+01 -9.18433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48944e+04 -1.54057e+04 -1.26431e+05 3.11908e+04 -9.52405e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 -1.92371e+01 1.99235e-04 DD step 28950999 load imb.: force 17.5% Step Time Lambda 28951000 579020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07435e+03 1.20961e+04 2.97304e+01 6.09137e+01 -9.11436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48207e+04 -1.52892e+04 -1.25992e+05 3.15058e+04 -9.44865e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 6.11901e+01 1.87887e-04 DD step 28951499 load imb.: force 20.2% Step Time Lambda 28951500 579030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02085e+03 1.22860e+04 3.02373e+01 4.85256e+01 -9.10307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48935e+04 -1.53122e+04 -1.25851e+05 3.10752e+04 -9.47756e+04 Temperature Pressure (bar) Constr. rmsd 2.97249e+02 -1.36772e+01 1.94536e-04 DD step 28951999 load imb.: force 18.2% Step Time Lambda 28952000 579040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08672e+03 1.25040e+04 1.51774e+01 7.51480e+01 -9.14211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51051e+04 -1.53296e+04 -1.26175e+05 3.15817e+04 -9.45930e+04 Temperature Pressure (bar) Constr. rmsd 3.02095e+02 2.30147e+01 1.98592e-04 DD step 28952499 load imb.: force 18.1% Step Time Lambda 28952500 579050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99791e+03 1.21121e+04 2.72645e+01 7.62911e+01 -9.09450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52149e+04 -1.51732e+04 -1.26119e+05 3.16484e+04 -9.44710e+04 Temperature Pressure (bar) Constr. rmsd 3.02733e+02 3.60603e+01 1.99280e-04 DD step 28952999 load imb.: force 16.4% Step Time Lambda 28953000 579060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18372e+03 1.22123e+04 2.02632e+01 8.72919e+01 -9.14662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44527e+04 -1.52542e+04 -1.25670e+05 3.14956e+04 -9.41740e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 -1.06790e+01 1.99736e-04 DD step 28953499 load imb.: force 17.3% Step Time Lambda 28953500 579070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22654e+03 1.23150e+04 2.63222e+01 6.05142e+01 -9.10469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50532e+04 -1.53206e+04 -1.25792e+05 3.13479e+04 -9.44444e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 -1.08642e+01 1.98272e-04 DD step 28953999 load imb.: force 20.8% Step Time Lambda 28954000 579080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98739e+03 1.24001e+04 3.51468e+01 6.55439e+01 -9.11144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49258e+04 -1.52952e+04 -1.25847e+05 3.11728e+04 -9.46744e+04 Temperature Pressure (bar) Constr. rmsd 2.98183e+02 -1.78323e+01 2.05661e-04 DD step 28954499 load imb.: force 19.9% Step Time Lambda 28954500 579090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17776e+03 1.20886e+04 2.11773e+01 5.39169e+01 -9.12841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45214e+04 -1.51356e+04 -1.25600e+05 3.08421e+04 -9.47576e+04 Temperature Pressure (bar) Constr. rmsd 2.95020e+02 -4.23031e+01 2.00428e-04 DD step 28954999 load imb.: force 18.2% Step Time Lambda 28955000 579100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17239e+03 1.20232e+04 2.43568e+01 5.03934e+01 -9.18598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44318e+04 -1.53489e+04 -1.26370e+05 3.12218e+04 -9.51483e+04 Temperature Pressure (bar) Constr. rmsd 2.98652e+02 -1.79744e+01 1.96492e-04 DD step 28955499 load imb.: force 19.3% Step Time Lambda 28955500 579110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14085e+03 1.22346e+04 3.26549e+01 4.87791e+01 -9.14397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45623e+04 -1.52878e+04 -1.25833e+05 3.11814e+04 -9.46516e+04 Temperature Pressure (bar) Constr. rmsd 2.98265e+02 2.88784e+01 1.88077e-04 DD step 28955999 load imb.: force 17.5% Step Time Lambda 28956000 579120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10537e+03 1.22746e+04 3.86659e+01 6.56939e+01 -9.17732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47564e+04 -1.52596e+04 -1.26305e+05 3.13104e+04 -9.49945e+04 Temperature Pressure (bar) Constr. rmsd 2.99500e+02 2.01498e+01 1.97134e-04 DD step 28956499 load imb.: force 15.6% Step Time Lambda 28956500 579130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99942e+03 1.20334e+04 2.80008e+01 5.70200e+01 -9.14167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38881e+04 -1.51907e+04 -1.25378e+05 3.11776e+04 -9.42001e+04 Temperature Pressure (bar) Constr. rmsd 2.98229e+02 -1.07667e+02 1.93983e-04 DD step 28956999 load imb.: force 17.7% Step Time Lambda 28957000 579140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97018e+03 1.24405e+04 5.19203e+01 8.16918e+01 -9.09064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50363e+04 -1.53070e+04 -1.25705e+05 3.13467e+04 -9.43587e+04 Temperature Pressure (bar) Constr. rmsd 2.99847e+02 -1.64197e+01 1.79116e-04 DD step 28957499 load imb.: force 19.9% Step Time Lambda 28957500 579150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01278e+03 1.23845e+04 2.34834e+01 4.12304e+01 -9.18986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47233e+04 -1.53629e+04 -1.26523e+05 3.13427e+04 -9.51801e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 -5.93832e+01 1.97214e-04 DD step 28957999 load imb.: force 19.5% Step Time Lambda 28958000 579160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12410e+03 1.21994e+04 3.36324e+01 6.17504e+01 -9.12858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44268e+04 -1.53196e+04 -1.25613e+05 3.17531e+04 -9.38603e+04 Temperature Pressure (bar) Constr. rmsd 3.03734e+02 -1.12500e+01 1.91542e-04 DD step 28958499 load imb.: force 19.4% Step Time Lambda 28958500 579170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90577e+03 1.24475e+04 4.26261e+01 6.02460e+01 -9.11146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49275e+04 -1.52417e+04 -1.25828e+05 3.11609e+04 -9.46667e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 -4.21769e+01 1.99536e-04 DD step 28958999 load imb.: force 17.6% Step Time Lambda 28959000 579180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13574e+03 1.23403e+04 2.37267e+01 7.06271e+01 -9.13757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44243e+04 -1.53314e+04 -1.25561e+05 3.13477e+04 -9.42133e+04 Temperature Pressure (bar) Constr. rmsd 2.99856e+02 1.18610e+01 1.97060e-04 DD step 28959499 load imb.: force 18.7% Step Time Lambda 28959500 579190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15824e+03 1.22735e+04 2.08580e+01 6.56980e+01 -9.11115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48214e+04 -1.52451e+04 -1.25660e+05 3.10534e+04 -9.46063e+04 Temperature Pressure (bar) Constr. rmsd 2.97041e+02 3.03963e+01 1.97085e-04 DD step 28959999 load imb.: force 19.7% Step Time Lambda 28960000 579200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12556e+03 1.22002e+04 2.18741e+01 5.47023e+01 -9.15879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43268e+04 -1.52534e+04 -1.25766e+05 3.05052e+04 -9.52606e+04 Temperature Pressure (bar) Constr. rmsd 2.91797e+02 -8.77088e+01 1.82986e-04 DD step 28960499 load imb.: force 18.8% Step Time Lambda 28960500 579210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96014e+03 1.23364e+04 4.62184e+01 5.82021e+01 -9.04130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50066e+04 -1.53507e+04 -1.25369e+05 3.12920e+04 -9.40773e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 -4.51779e+01 2.11361e-04 DD step 28960999 load imb.: force 17.9% Step Time Lambda 28961000 579220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01189e+03 1.21527e+04 2.80285e+01 4.39553e+01 -9.10302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41929e+04 -1.51159e+04 -1.25102e+05 3.13680e+04 -9.37343e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 -1.31566e+02 1.95127e-04 DD step 28961499 load imb.: force 18.0% Step Time Lambda 28961500 579230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00653e+03 1.22563e+04 3.61317e+01 7.55098e+01 -9.10749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56498e+04 -1.52969e+04 -1.26647e+05 3.18797e+04 -9.47675e+04 Temperature Pressure (bar) Constr. rmsd 3.04945e+02 3.06900e+01 1.99207e-04 DD step 28961999 load imb.: force 17.3% Step Time Lambda 28962000 579240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03163e+03 1.25320e+04 3.67502e+01 6.55637e+01 -9.10462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51351e+04 -1.52885e+04 -1.25804e+05 3.14559e+04 -9.43479e+04 Temperature Pressure (bar) Constr. rmsd 3.00891e+02 -2.20703e+01 1.95617e-04 DD step 28962499 load imb.: force 17.4% Step Time Lambda 28962500 579250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18344e+03 1.21511e+04 3.47375e+01 7.08918e+01 -9.12755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48018e+04 -1.52741e+04 -1.25911e+05 3.16774e+04 -9.42338e+04 Temperature Pressure (bar) Constr. rmsd 3.03010e+02 -2.60516e+01 1.87152e-04 DD step 28962999 load imb.: force 19.4% Step Time Lambda 28963000 579260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02767e+03 1.20814e+04 1.75730e+01 6.10440e+01 -9.13260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44664e+04 -1.51573e+04 -1.25762e+05 3.16417e+04 -9.41203e+04 Temperature Pressure (bar) Constr. rmsd 3.02669e+02 4.54857e+01 1.98843e-04 DD step 28963499 load imb.: force 23.4% Step Time Lambda 28963500 579270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08501e+03 1.22102e+04 2.16680e+01 6.69214e+01 -9.14233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53666e+04 -1.53796e+04 -1.26786e+05 3.12806e+04 -9.55050e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 2.34271e+01 2.01685e-04 DD step 28963999 load imb.: force 22.2% Step Time Lambda 28964000 579280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06103e+03 1.23294e+04 1.86634e+01 4.14888e+01 -9.16060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51726e+04 -1.53285e+04 -1.26656e+05 3.13679e+04 -9.52885e+04 Temperature Pressure (bar) Constr. rmsd 3.00049e+02 6.05417e+01 2.06626e-04 DD step 28964499 load imb.: force 19.5% Step Time Lambda 28964500 579290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98571e+03 1.23092e+04 2.76053e+01 6.48219e+01 -9.15602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45414e+04 -1.51416e+04 -1.25856e+05 3.09932e+04 -9.48628e+04 Temperature Pressure (bar) Constr. rmsd 2.96465e+02 5.48875e+01 1.87106e-04 DD step 28964999 load imb.: force 20.6% Step Time Lambda 28965000 579300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26476e+03 1.20695e+04 2.90826e+01 8.00724e+01 -9.17481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44803e+04 -1.52883e+04 -1.26073e+05 3.14300e+04 -9.46433e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 -9.51871e+00 2.07792e-04 DD step 28965499 load imb.: force 20.4% Step Time Lambda 28965500 579310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05812e+03 1.25105e+04 4.34656e+01 7.48315e+01 -9.09002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49278e+04 -1.54121e+04 -1.25553e+05 3.15674e+04 -9.39857e+04 Temperature Pressure (bar) Constr. rmsd 3.01958e+02 -1.39712e+01 1.83150e-04 DD step 28965999 load imb.: force 16.3% Step Time Lambda 28966000 579320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21952e+03 1.23487e+04 4.33592e+01 7.25221e+01 -9.15082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49095e+04 -1.53819e+04 -1.26116e+05 3.17560e+04 -9.43596e+04 Temperature Pressure (bar) Constr. rmsd 3.03761e+02 -2.23858e+01 2.15475e-04 DD step 28966499 load imb.: force 20.2% Step Time Lambda 28966500 579330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94547e+03 1.23877e+04 2.41125e+01 6.95749e+01 -9.08584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50530e+04 -1.53942e+04 -1.25879e+05 3.16676e+04 -9.42112e+04 Temperature Pressure (bar) Constr. rmsd 3.02916e+02 -1.87355e+01 1.87706e-04 DD step 28966999 load imb.: force 18.6% Step Time Lambda 28967000 579340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95734e+03 1.21416e+04 4.78412e+01 6.21501e+01 -9.09774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46336e+04 -1.52005e+04 -1.25602e+05 3.15631e+04 -9.40393e+04 Temperature Pressure (bar) Constr. rmsd 3.01917e+02 -4.45601e+01 2.01629e-04 DD step 28967499 load imb.: force 19.3% Step Time Lambda 28967500 579350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97178e+03 1.22112e+04 3.20943e+01 5.64984e+01 -9.12098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42573e+04 -1.51878e+04 -1.25383e+05 3.10281e+04 -9.43551e+04 Temperature Pressure (bar) Constr. rmsd 2.96799e+02 -4.48520e+01 1.95482e-04 DD step 28967999 load imb.: force 19.6% Step Time Lambda 28968000 579360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14821e+03 1.24481e+04 3.46732e+01 7.23897e+01 -9.07357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50288e+04 -1.53423e+04 -1.25403e+05 3.07436e+04 -9.46599e+04 Temperature Pressure (bar) Constr. rmsd 2.94077e+02 1.83465e+01 1.90510e-04 DD step 28968499 load imb.: force 18.5% Step Time Lambda 28968500 579370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27362e+03 1.21156e+04 3.52108e+01 5.99040e+01 -9.12102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48289e+04 -1.53089e+04 -1.25864e+05 3.18710e+04 -9.39926e+04 Temperature Pressure (bar) Constr. rmsd 3.04862e+02 4.87604e+01 1.99055e-04 DD step 28968999 load imb.: force 16.7% Step Time Lambda 28969000 579380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90137e+03 1.21258e+04 2.54576e+01 5.53394e+01 -9.11260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38064e+04 -1.51194e+04 -1.24944e+05 3.15099e+04 -9.34338e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 -3.85118e+01 2.01963e-04 DD step 28969499 load imb.: force 18.4% Step Time Lambda 28969500 579390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21928e+03 1.20523e+04 3.16477e+01 4.64700e+01 -9.17454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41270e+04 -1.53071e+04 -1.25830e+05 3.13362e+04 -9.44936e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 -1.18434e+01 1.91923e-04 DD step 28969999 load imb.: force 23.5% Step Time Lambda 28970000 579400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06613e+03 1.21463e+04 2.69480e+01 5.11221e+01 -9.19411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37656e+04 -1.50904e+04 -1.25507e+05 3.13977e+04 -9.41090e+04 Temperature Pressure (bar) Constr. rmsd 3.00334e+02 -6.96670e+01 1.92863e-04 DD step 28970499 load imb.: force 16.3% Step Time Lambda 28970500 579410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15794e+03 1.23570e+04 3.07393e+01 6.49151e+01 -9.14903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44899e+04 -1.53241e+04 -1.25694e+05 3.14985e+04 -9.41952e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 -8.72564e+01 1.89199e-04 DD step 28970999 load imb.: force 19.2% Step Time Lambda 28971000 579420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14475e+03 1.21115e+04 3.24581e+01 8.40030e+01 -9.08069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48661e+04 -1.51021e+04 -1.25402e+05 3.11592e+04 -9.42432e+04 Temperature Pressure (bar) Constr. rmsd 2.98053e+02 6.48798e+01 1.87049e-04 DD step 28971499 load imb.: force 23.1% Step Time Lambda 28971500 579430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03168e+03 1.22971e+04 1.81272e+01 6.22965e+01 -9.07658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52785e+04 -1.52279e+04 -1.25863e+05 3.16635e+04 -9.41995e+04 Temperature Pressure (bar) Constr. rmsd 3.02877e+02 1.32967e+01 2.01211e-04 DD step 28971999 load imb.: force 18.4% Step Time Lambda 28972000 579440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11906e+03 1.22792e+04 2.75097e+01 6.23257e+01 -9.12631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46615e+04 -1.54135e+04 -1.25850e+05 3.16544e+04 -9.41956e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 -1.78358e+01 1.94175e-04 DD step 28972499 load imb.: force 18.1% Step Time Lambda 28972500 579450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93949e+03 1.21522e+04 3.23152e+01 7.59493e+01 -9.14202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46516e+04 -1.51692e+04 -1.26041e+05 3.16111e+04 -9.44299e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 -5.74083e+01 2.03830e-04 DD step 28972999 load imb.: force 20.4% Step Time Lambda 28973000 579460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00400e+03 1.23208e+04 2.98207e+01 4.77293e+01 -9.14790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46798e+04 -1.53403e+04 -1.26097e+05 3.09764e+04 -9.51203e+04 Temperature Pressure (bar) Constr. rmsd 2.96305e+02 -4.30050e+01 1.90900e-04 DD step 28973499 load imb.: force 19.5% Step Time Lambda 28973500 579470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04448e+03 1.19682e+04 3.05866e+01 8.11672e+01 -9.08173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44488e+04 -1.50877e+04 -1.25229e+05 3.10828e+04 -9.41467e+04 Temperature Pressure (bar) Constr. rmsd 2.97322e+02 -2.02179e+00 1.89602e-04 DD step 28973999 load imb.: force 18.3% Step Time Lambda 28974000 579480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10927e+03 1.23771e+04 2.14428e+01 4.42774e+01 -9.14731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43041e+04 -1.53370e+04 -1.25562e+05 3.10164e+04 -9.45458e+04 Temperature Pressure (bar) Constr. rmsd 2.96687e+02 4.06227e+01 1.92005e-04 DD step 28974499 load imb.: force 19.6% Step Time Lambda 28974500 579490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99812e+03 1.23235e+04 3.12117e+01 6.44553e+01 -9.04816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52600e+04 -1.53128e+04 -1.25637e+05 3.10585e+04 -9.45787e+04 Temperature Pressure (bar) Constr. rmsd 2.97090e+02 -9.60720e+00 2.10974e-04 DD step 28974999 load imb.: force 21.9% Step Time Lambda 28975000 579500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22875e+03 1.23305e+04 2.95057e+01 8.63653e+01 -9.09916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45892e+04 -1.51833e+04 -1.25089e+05 3.14958e+04 -9.35932e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 1.44073e+01 1.91904e-04 DD step 28975499 load imb.: force 19.9% Step Time Lambda 28975500 579510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20866e+03 1.20852e+04 2.60672e+01 5.20980e+01 -9.08910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55195e+04 -1.52331e+04 -1.26272e+05 3.10196e+04 -9.52519e+04 Temperature Pressure (bar) Constr. rmsd 2.96718e+02 5.68822e+01 1.77666e-04 DD step 28975999 load imb.: force 21.2% Step Time Lambda 28976000 579520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01778e+03 1.23382e+04 2.58216e+01 6.81425e+01 -9.05088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50694e+04 -1.52230e+04 -1.25351e+05 3.17780e+04 -9.35732e+04 Temperature Pressure (bar) Constr. rmsd 3.03972e+02 -1.86998e+01 1.85897e-04 DD step 28976499 load imb.: force 20.3% Step Time Lambda 28976500 579530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37591e+03 1.21379e+04 5.32824e+01 8.23115e+01 -9.11911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41893e+04 -1.52852e+04 -1.25016e+05 3.18083e+04 -9.32079e+04 Temperature Pressure (bar) Constr. rmsd 3.04262e+02 2.60904e+01 1.94591e-04 DD step 28976999 load imb.: force 17.0% Step Time Lambda 28977000 579540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01535e+03 1.21650e+04 3.84146e+01 4.93889e+01 -9.10959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51227e+04 -1.51519e+04 -1.26102e+05 3.11772e+04 -9.49252e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 -8.73611e+01 1.87917e-04 DD step 28977499 load imb.: force 21.2% Step Time Lambda 28977500 579550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07609e+03 1.23328e+04 1.35008e+01 3.59611e+01 -9.07401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53148e+04 -1.52966e+04 -1.25893e+05 3.14610e+04 -9.44321e+04 Temperature Pressure (bar) Constr. rmsd 3.00940e+02 8.26231e+01 1.88144e-04 DD step 28977999 load imb.: force 23.5% Step Time Lambda 28978000 579560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04884e+03 1.19483e+04 2.52398e+01 6.86799e+01 -9.07640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45353e+04 -1.52660e+04 -1.25474e+05 3.17850e+04 -9.36892e+04 Temperature Pressure (bar) Constr. rmsd 3.04039e+02 -6.05778e+01 1.96994e-04 DD step 28978499 load imb.: force 19.5% Step Time Lambda 28978500 579570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99168e+03 1.25354e+04 5.01973e+01 4.66052e+01 -9.07712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55661e+04 -1.54090e+04 -1.26122e+05 3.15372e+04 -9.45851e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 -2.01966e+01 1.99635e-04 DD step 28978999 load imb.: force 17.5% Step Time Lambda 28979000 579580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85900e+03 1.23240e+04 2.54382e+01 6.20947e+01 -9.09166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47668e+04 -1.53206e+04 -1.25734e+05 3.14141e+04 -9.43195e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 -1.97163e+01 1.93931e-04 DD step 28979499 load imb.: force 20.1% Step Time Lambda 28979500 579590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01069e+03 1.23801e+04 3.20117e+01 6.38561e+01 -9.12030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48127e+04 -1.53115e+04 -1.25840e+05 3.08191e+04 -9.50214e+04 Temperature Pressure (bar) Constr. rmsd 2.94799e+02 -1.76396e+00 1.89879e-04 DD step 28979999 load imb.: force 20.1% Step Time Lambda 28980000 579600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01717e+03 1.22481e+04 3.25645e+01 7.14267e+01 -9.07803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50111e+04 -1.52336e+04 -1.25656e+05 3.15589e+04 -9.40970e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 -2.22333e+01 1.96539e-04 DD step 28980499 load imb.: force 23.2% Step Time Lambda 28980500 579610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22133e+03 1.22952e+04 3.57527e+01 5.41130e+01 -9.13773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45518e+04 -1.51889e+04 -1.25512e+05 3.12840e+04 -9.42276e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 1.38570e+00 1.93835e-04 DD step 28980999 load imb.: force 17.9% Step Time Lambda 28981000 579620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20611e+03 1.21407e+04 3.12094e+01 7.14362e+01 -9.03277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50117e+04 -1.52667e+04 -1.25157e+05 3.15826e+04 -9.35741e+04 Temperature Pressure (bar) Constr. rmsd 3.02103e+02 4.60786e+01 1.95359e-04 DD step 28981499 load imb.: force 18.2% Step Time Lambda 28981500 579630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00056e+03 1.22131e+04 2.85178e+01 6.22538e+01 -9.10783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47826e+04 -1.53912e+04 -1.25948e+05 3.12115e+04 -9.47362e+04 Temperature Pressure (bar) Constr. rmsd 2.98553e+02 1.97667e+01 2.10033e-04 DD step 28981999 load imb.: force 17.0% Step Time Lambda 28982000 579640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98243e+03 1.22406e+04 2.71223e+01 5.11409e+01 -9.07721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50760e+04 -1.52603e+04 -1.25807e+05 3.13753e+04 -9.44319e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 -1.24222e+01 1.87864e-04 DD step 28982499 load imb.: force 19.0% Step Time Lambda 28982500 579650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95874e+03 1.23017e+04 3.96077e+01 4.82048e+01 -9.08584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48267e+04 -1.52132e+04 -1.25550e+05 3.15889e+04 -9.39611e+04 Temperature Pressure (bar) Constr. rmsd 3.02163e+02 -7.81406e+00 2.12209e-04 DD step 28982999 load imb.: force 19.1% Step Time Lambda 28983000 579660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14170e+03 1.23962e+04 4.57977e+01 5.76493e+01 -9.05189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51407e+04 -1.53461e+04 -1.25364e+05 3.12234e+04 -9.41411e+04 Temperature Pressure (bar) Constr. rmsd 2.98667e+02 -9.73015e+00 2.04383e-04 DD step 28983499 load imb.: force 22.6% Step Time Lambda 28983500 579670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16899e+03 1.21958e+04 2.87389e+01 3.99177e+01 -9.08799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45931e+04 -1.53492e+04 -1.25389e+05 3.10739e+04 -9.43149e+04 Temperature Pressure (bar) Constr. rmsd 2.97237e+02 -1.19344e+01 2.04109e-04 DD step 28983999 load imb.: force 21.3% Step Time Lambda 28984000 579680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12441e+03 1.22094e+04 5.90790e+01 5.86835e+01 -9.10944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49296e+04 -1.52369e+04 -1.25809e+05 3.15459e+04 -9.42635e+04 Temperature Pressure (bar) Constr. rmsd 3.01752e+02 -3.22453e+01 1.86558e-04 DD step 28984499 load imb.: force 18.7% Step Time Lambda 28984500 579690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12328e+03 1.23042e+04 2.43115e+01 6.87408e+01 -9.14838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48844e+04 -1.53329e+04 -1.26181e+05 3.12187e+04 -9.49618e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 1.62140e-01 1.89841e-04 DD step 28984999 load imb.: force 18.3% Step Time Lambda 28985000 579700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05658e+03 1.22396e+04 3.41109e+01 8.77611e+01 -9.11455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44291e+04 -1.52963e+04 -1.25453e+05 3.16316e+04 -9.38213e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 -4.05992e+01 1.98386e-04 DD step 28985499 load imb.: force 21.5% Step Time Lambda 28985500 579710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22130e+03 1.22085e+04 1.72479e+01 5.96487e+01 -9.14637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50850e+04 -1.52655e+04 -1.26308e+05 3.11232e+04 -9.51843e+04 Temperature Pressure (bar) Constr. rmsd 2.97709e+02 5.96531e+01 1.86638e-04 DD step 28985999 load imb.: force 17.0% Step Time Lambda 28986000 579720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17352e+03 1.22818e+04 3.86076e+01 4.76218e+01 -9.09202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45944e+04 -1.52696e+04 -1.25243e+05 3.10438e+04 -9.41990e+04 Temperature Pressure (bar) Constr. rmsd 2.96949e+02 -3.52449e+01 1.97627e-04 DD step 28986499 load imb.: force 25.3% Step Time Lambda 28986500 579730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15469e+03 1.22800e+04 4.35373e+01 3.63748e+01 -9.11028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49858e+04 -1.52769e+04 -1.25851e+05 3.14364e+04 -9.44145e+04 Temperature Pressure (bar) Constr. rmsd 3.00705e+02 -6.72870e+01 1.99905e-04 DD step 28986999 load imb.: force 19.3% Step Time Lambda 28987000 579740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11225e+03 1.21790e+04 3.69755e+01 6.83835e+01 -9.07689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48728e+04 -1.50863e+04 -1.25331e+05 3.15287e+04 -9.38027e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 6.87060e+01 1.95404e-04 DD step 28987499 load imb.: force 17.0% Step Time Lambda 28987500 579750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16485e+03 1.23939e+04 4.24260e+01 6.88484e+01 -9.17528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44169e+04 -1.51908e+04 -1.25690e+05 3.12596e+04 -9.44308e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 -4.08468e+01 1.93967e-04 DD step 28987999 load imb.: force 16.6% Step Time Lambda 28988000 579760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24800e+03 1.23849e+04 2.29977e+01 5.87733e+01 -9.11762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46650e+04 -1.52294e+04 -1.25356e+05 3.13449e+04 -9.40110e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 7.71884e+01 2.03187e-04 DD step 28988499 load imb.: force 17.9% Step Time Lambda 28988500 579770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13097e+03 1.27265e+04 2.74199e+01 9.17803e+01 -9.10126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53021e+04 -1.55220e+04 -1.25860e+05 3.13762e+04 -9.44839e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 -9.97736e+01 1.99591e-04 DD step 28988999 load imb.: force 18.4% Step Time Lambda 28989000 579780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06417e+03 1.23786e+04 2.03007e+01 4.29025e+01 -9.13870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46788e+04 -1.51888e+04 -1.25749e+05 3.13937e+04 -9.43550e+04 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 -4.75329e+01 2.00703e-04 DD step 28989499 load imb.: force 19.7% Step Time Lambda 28989500 579790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08526e+03 1.22131e+04 4.39849e+01 7.42108e+01 -9.12393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46669e+04 -1.52077e+04 -1.25697e+05 3.17147e+04 -9.39827e+04 Temperature Pressure (bar) Constr. rmsd 3.03367e+02 5.35638e+01 1.96840e-04 DD step 28989999 load imb.: force 23.8% Step Time Lambda 28990000 579800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00371e+03 1.22217e+04 4.80676e+01 5.05444e+01 -9.09463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50146e+04 -1.53784e+04 -1.26015e+05 3.20790e+04 -9.39362e+04 Temperature Pressure (bar) Constr. rmsd 3.06851e+02 6.25539e+01 2.20206e-04 DD step 28990499 load imb.: force 18.8% Step Time Lambda 28990500 579810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09748e+03 1.23758e+04 3.80926e+01 6.21635e+01 -9.12751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49701e+04 -1.54332e+04 -1.26105e+05 3.09456e+04 -9.51593e+04 Temperature Pressure (bar) Constr. rmsd 2.96010e+02 4.86200e+01 1.94516e-04 DD step 28990999 load imb.: force 18.6% Step Time Lambda 28991000 579820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04021e+03 1.25743e+04 3.76257e+01 5.12315e+01 -9.11264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52419e+04 -1.53692e+04 -1.26034e+05 3.13809e+04 -9.46533e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 -3.04778e+01 1.98129e-04 DD step 28991499 load imb.: force 19.7% Step Time Lambda 28991500 579830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03589e+03 1.21119e+04 5.17561e+01 5.50065e+01 -9.09108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42979e+04 -1.52806e+04 -1.25235e+05 3.17357e+04 -9.34990e+04 Temperature Pressure (bar) Constr. rmsd 3.03567e+02 -3.50828e+01 1.97647e-04 DD step 28991999 load imb.: force 20.0% Step Time Lambda 28992000 579840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06933e+03 1.22028e+04 2.93191e+01 5.37286e+01 -9.07565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50960e+04 -1.51488e+04 -1.25646e+05 3.13632e+04 -9.42829e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 9.59980e+01 1.90692e-04 DD step 28992499 load imb.: force 17.7% Step Time Lambda 28992500 579850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09485e+03 1.20197e+04 2.77510e+01 6.80813e+01 -9.09280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52565e+04 -1.52265e+04 -1.26201e+05 3.12182e+04 -9.49825e+04 Temperature Pressure (bar) Constr. rmsd 2.98617e+02 4.32407e+01 2.06409e-04 DD step 28992999 load imb.: force 18.9% Step Time Lambda 28993000 579860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06006e+03 1.23905e+04 2.92037e+01 6.68531e+01 -9.06151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49382e+04 -1.53145e+04 -1.25321e+05 3.12342e+04 -9.40871e+04 Temperature Pressure (bar) Constr. rmsd 2.98770e+02 4.25422e-01 1.95366e-04 DD step 28993499 load imb.: force 18.9% Step Time Lambda 28993500 579870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99778e+03 1.22719e+04 5.60193e+01 6.31045e+01 -9.12634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49815e+04 -1.52526e+04 -1.26109e+05 3.14985e+04 -9.46101e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 -2.97240e+01 1.89504e-04 DD step 28993999 load imb.: force 18.8% Step Time Lambda 28994000 579880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18748e+03 1.23039e+04 2.89916e+01 7.56740e+01 -9.12845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52503e+04 -1.54395e+04 -1.26378e+05 3.17218e+04 -9.46565e+04 Temperature Pressure (bar) Constr. rmsd 3.03434e+02 1.86032e+02 2.05392e-04 DD step 28994499 load imb.: force 18.6% Step Time Lambda 28994500 579890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25456e+03 1.21906e+04 3.90837e+01 7.87846e+01 -9.10556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53854e+04 -1.51438e+04 -1.26022e+05 3.09534e+04 -9.50686e+04 Temperature Pressure (bar) Constr. rmsd 2.96084e+02 4.54530e+01 2.00023e-04 DD step 28994999 load imb.: force 19.4% Step Time Lambda 28995000 579900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43164e+03 1.23157e+04 3.59876e+01 8.39850e+01 -9.14225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49993e+04 -1.54088e+04 -1.25963e+05 3.14042e+04 -9.45591e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 1.25970e+01 1.94537e-04 DD step 28995499 load imb.: force 17.8% Step Time Lambda 28995500 579910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07009e+03 1.24594e+04 3.53347e+01 9.01413e+01 -9.07466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52377e+04 -1.53160e+04 -1.25645e+05 3.09832e+04 -9.46621e+04 Temperature Pressure (bar) Constr. rmsd 2.96370e+02 -3.43249e+01 1.90680e-04 DD step 28995999 load imb.: force 21.1% Step Time Lambda 28996000 579920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13387e+03 1.23235e+04 2.07377e+01 6.73492e+01 -9.10603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50907e+04 -1.53888e+04 -1.25994e+05 3.16294e+04 -9.43650e+04 Temperature Pressure (bar) Constr. rmsd 3.02551e+02 7.74494e-01 1.98492e-04 DD step 28996499 load imb.: force 19.3% Step Time Lambda 28996500 579930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12053e+03 1.20989e+04 5.53092e+01 6.83157e+01 -9.15873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42525e+04 -1.51826e+04 -1.25679e+05 3.15159e+04 -9.41634e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 -2.23872e+01 1.95963e-04 DD step 28996999 load imb.: force 18.8% Step Time Lambda 28997000 579940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18118e+03 1.21620e+04 2.74443e+01 5.75882e+01 -9.10182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52591e+04 -1.53915e+04 -1.26241e+05 3.17031e+04 -9.45374e+04 Temperature Pressure (bar) Constr. rmsd 3.03256e+02 -1.14952e+01 1.93877e-04 DD step 28997499 load imb.: force 18.6% Step Time Lambda 28997500 579950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22306e+03 1.22109e+04 3.87317e+01 6.06425e+01 -9.17584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49884e+04 -1.53176e+04 -1.26531e+05 3.09706e+04 -9.55604e+04 Temperature Pressure (bar) Constr. rmsd 2.96249e+02 1.42612e+01 1.95082e-04 DD step 28997999 load imb.: force 22.7% Step Time Lambda 28998000 579960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17157e+03 1.24071e+04 2.95921e+01 4.94639e+01 -9.08002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49845e+04 -1.53767e+04 -1.25504e+05 3.05039e+04 -9.49998e+04 Temperature Pressure (bar) Constr. rmsd 2.91785e+02 -1.69675e+01 1.95652e-04 DD step 28998499 load imb.: force 21.8% Step Time Lambda 28998500 579970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02667e+03 1.21805e+04 3.59351e+01 6.19940e+01 -9.09019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46017e+04 -1.53532e+04 -1.25552e+05 3.09002e+04 -9.46515e+04 Temperature Pressure (bar) Constr. rmsd 2.95575e+02 -2.95223e+01 1.93153e-04 DD step 28998999 load imb.: force 19.0% Step Time Lambda 28999000 579980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29242e+03 1.21327e+04 2.38910e+01 3.78903e+01 -9.14952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42028e+04 -1.53167e+04 -1.25528e+05 3.04566e+04 -9.50711e+04 Temperature Pressure (bar) Constr. rmsd 2.91333e+02 -1.02226e+02 1.96087e-04 DD step 28999499 load imb.: force 20.8% Step Time Lambda 28999500 579990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16170e+03 1.21729e+04 3.98526e+01 5.84025e+01 -9.12424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48215e+04 -1.52862e+04 -1.25917e+05 3.11783e+04 -9.47389e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 1.10341e+01 1.88136e-04 DD step 28999999 load imb.: force 21.1% Step Time Lambda 29000000 580000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98672e+03 1.22310e+04 4.62595e+01 6.92198e+01 -9.11815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52841e+04 -1.54758e+04 -1.26608e+05 3.16675e+04 -9.49407e+04 Temperature Pressure (bar) Constr. rmsd 3.02915e+02 -9.83055e+01 1.92979e-04 DD step 29000499 load imb.: force 19.7% Step Time Lambda 29000500 580010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99340e+03 1.22738e+04 2.97432e+01 4.81921e+01 -9.15185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48076e+04 -1.51551e+04 -1.26136e+05 3.17199e+04 -9.44161e+04 Temperature Pressure (bar) Constr. rmsd 3.03417e+02 -1.00590e+02 1.94841e-04 DD step 29000999 load imb.: force 20.7% Step Time Lambda 29001000 580020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12300e+03 1.22541e+04 3.59716e+01 6.73224e+01 -9.18866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44919e+04 -1.52148e+04 -1.26113e+05 3.14493e+04 -9.46635e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 6.92894e+01 2.02747e-04 DD step 29001499 load imb.: force 19.6% Step Time Lambda 29001500 580030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09620e+03 1.21022e+04 2.67218e+01 5.48917e+01 -9.18289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40079e+04 -1.51054e+04 -1.25662e+05 3.10399e+04 -9.46223e+04 Temperature Pressure (bar) Constr. rmsd 2.96911e+02 1.24553e+00 1.97604e-04 DD step 29001999 load imb.: force 17.7% Step Time Lambda 29002000 580040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20971e+03 1.22938e+04 4.35222e+01 6.68442e+01 -9.11698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47919e+04 -1.53411e+04 -1.25689e+05 3.15513e+04 -9.41377e+04 Temperature Pressure (bar) Constr. rmsd 3.01803e+02 -1.05761e+02 1.81904e-04 DD step 29002499 load imb.: force 20.7% Step Time Lambda 29002500 580050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10882e+03 1.20519e+04 3.03216e+01 6.59439e+01 -9.14700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42084e+04 -1.50463e+04 -1.25468e+05 3.08054e+04 -9.46623e+04 Temperature Pressure (bar) Constr. rmsd 2.94669e+02 -1.26677e+02 1.91884e-04 DD step 29002999 load imb.: force 17.0% Step Time Lambda 29003000 580060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22709e+03 1.23099e+04 2.51340e+01 4.96359e+01 -9.05059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49109e+04 -1.54093e+04 -1.25214e+05 3.15424e+04 -9.36719e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 -5.90239e+01 1.98914e-04 DD step 29003499 load imb.: force 17.0% Step Time Lambda 29003500 580070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03550e+03 1.21658e+04 3.48310e+01 6.75093e+01 -9.14536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42934e+04 -1.52114e+04 -1.25655e+05 3.12382e+04 -9.44166e+04 Temperature Pressure (bar) Constr. rmsd 2.98808e+02 3.07664e+01 1.97332e-04 DD step 29003999 load imb.: force 17.4% Step Time Lambda 29004000 580080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16670e+03 1.22857e+04 3.18672e+01 5.63567e+01 -9.09232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47995e+04 -1.54133e+04 -1.25595e+05 3.10331e+04 -9.45622e+04 Temperature Pressure (bar) Constr. rmsd 2.96847e+02 -3.19845e+01 1.93880e-04 DD step 29004499 load imb.: force 19.8% Step Time Lambda 29004500 580090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93884e+03 1.21986e+04 4.27239e+01 5.79571e+01 -9.10160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46106e+04 -1.51521e+04 -1.25541e+05 3.15276e+04 -9.40131e+04 Temperature Pressure (bar) Constr. rmsd 3.01577e+02 -6.83463e+01 1.96081e-04 DD step 29004999 load imb.: force 19.8% Step Time Lambda 29005000 580100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87306e+03 1.23264e+04 2.34070e+01 5.10237e+01 -9.13568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50189e+04 -1.52935e+04 -1.26395e+05 3.17955e+04 -9.45998e+04 Temperature Pressure (bar) Constr. rmsd 3.04139e+02 4.91570e+01 2.08863e-04 DD step 29005499 load imb.: force 23.7% Step Time Lambda 29005500 580110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29020e+03 1.22998e+04 2.56640e+01 6.61279e+01 -9.07173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53004e+04 -1.54231e+04 -1.25759e+05 3.13301e+04 -9.44290e+04 Temperature Pressure (bar) Constr. rmsd 2.99688e+02 -2.23463e+01 1.89722e-04 DD step 29005999 load imb.: force 18.5% Step Time Lambda 29006000 580120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05426e+03 1.20934e+04 2.76244e+01 8.89797e+01 -9.10891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41624e+04 -1.51532e+04 -1.25140e+05 3.11598e+04 -9.39806e+04 Temperature Pressure (bar) Constr. rmsd 2.98059e+02 -1.13443e+02 1.92493e-04 DD step 29006499 load imb.: force 21.7% Step Time Lambda 29006500 580130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14750e+03 1.21867e+04 2.68382e+01 3.81055e+01 -9.15951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47680e+04 -1.51742e+04 -1.26138e+05 3.11355e+04 -9.50027e+04 Temperature Pressure (bar) Constr. rmsd 2.97826e+02 -2.83899e+01 2.02313e-04 DD step 29006999 load imb.: force 18.7% Step Time Lambda 29007000 580140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00671e+03 1.24137e+04 2.29008e+01 7.22418e+01 -9.08028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45845e+04 -1.53164e+04 -1.25188e+05 3.10343e+04 -9.41538e+04 Temperature Pressure (bar) Constr. rmsd 2.96858e+02 -3.04716e+01 2.00005e-04 DD step 29007499 load imb.: force 22.3% Step Time Lambda 29007500 580150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99383e+03 1.25545e+04 3.32132e+01 5.74484e+01 -9.10557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49714e+04 -1.53085e+04 -1.25697e+05 3.23002e+04 -9.33963e+04 Temperature Pressure (bar) Constr. rmsd 3.08968e+02 -7.40398e+01 2.11616e-04 DD step 29007999 load imb.: force 17.5% Step Time Lambda 29008000 580160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04608e+03 1.19627e+04 4.15065e+01 6.22161e+01 -9.10082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44128e+04 -1.51419e+04 -1.25450e+05 3.09390e+04 -9.45114e+04 Temperature Pressure (bar) Constr. rmsd 2.95947e+02 -1.42135e+01 1.91695e-04 DD step 29008499 load imb.: force 17.8% Step Time Lambda 29008500 580170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16045e+03 1.22179e+04 2.67269e+01 6.11299e+01 -9.14927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42647e+04 -1.53224e+04 -1.25613e+05 3.17292e+04 -9.38842e+04 Temperature Pressure (bar) Constr. rmsd 3.03505e+02 -1.16493e+02 1.98502e-04 DD step 29008999 load imb.: force 19.1% Step Time Lambda 29009000 580180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85271e+03 1.25591e+04 2.46362e+01 6.92576e+01 -9.09995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53352e+04 -1.51814e+04 -1.26010e+05 3.12045e+04 -9.48059e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 -4.42792e+01 1.95657e-04 DD step 29009499 load imb.: force 24.1% Step Time Lambda 29009500 580190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18752e+03 1.20741e+04 2.56274e+01 6.70179e+01 -9.09335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46437e+04 -1.53695e+04 -1.25592e+05 3.11546e+04 -9.44379e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 -6.79471e+01 1.93035e-04 DD step 29009999 load imb.: force 18.6% Step Time Lambda 29010000 580200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26145e+03 1.23322e+04 3.77982e+01 5.16936e+01 -9.10894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50319e+04 -1.52666e+04 -1.25705e+05 3.11265e+04 -9.45783e+04 Temperature Pressure (bar) Constr. rmsd 2.97741e+02 1.08410e+01 1.89513e-04 DD step 29010499 load imb.: force 17.6% Step Time Lambda 29010500 580210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03829e+03 1.24356e+04 3.79234e+01 6.23391e+01 -9.07331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52795e+04 -1.52939e+04 -1.25732e+05 3.12007e+04 -9.45316e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 1.75200e+01 2.05777e-04 DD step 29010999 load imb.: force 19.6% Step Time Lambda 29011000 580220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18098e+03 1.24190e+04 2.44577e+01 6.73103e+01 -9.08478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50904e+04 -1.53157e+04 -1.25562e+05 3.16278e+04 -9.39344e+04 Temperature Pressure (bar) Constr. rmsd 3.02536e+02 1.98069e+01 1.99140e-04 DD step 29011499 load imb.: force 19.2% Step Time Lambda 29011500 580230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11662e+03 1.23642e+04 3.36393e+01 4.97060e+01 -9.14877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51186e+04 -1.52812e+04 -1.26323e+05 3.16971e+04 -9.46262e+04 Temperature Pressure (bar) Constr. rmsd 3.03198e+02 -4.67664e+01 1.93016e-04 DD step 29011999 load imb.: force 19.8% Step Time Lambda 29012000 580240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22604e+03 1.22097e+04 2.62397e+01 6.94123e+01 -9.11224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48117e+04 -1.53335e+04 -1.25736e+05 3.12731e+04 -9.44632e+04 Temperature Pressure (bar) Constr. rmsd 2.99142e+02 -2.98599e+01 1.92046e-04 DD step 29012499 load imb.: force 19.5% Step Time Lambda 29012500 580250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02920e+03 1.22225e+04 3.81439e+01 6.23055e+01 -9.09350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45756e+04 -1.52176e+04 -1.25376e+05 3.16279e+04 -9.37481e+04 Temperature Pressure (bar) Constr. rmsd 3.02536e+02 -3.30551e+01 1.99542e-04 DD step 29012999 load imb.: force 24.8% Step Time Lambda 29013000 580260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95727e+03 1.21473e+04 1.90247e+01 6.50970e+01 -9.14061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47713e+04 -1.50623e+04 -1.26051e+05 3.17528e+04 -9.42983e+04 Temperature Pressure (bar) Constr. rmsd 3.03731e+02 1.56850e+01 1.97923e-04 DD step 29013499 load imb.: force 20.1% Step Time Lambda 29013500 580270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10370e+03 1.21110e+04 2.69733e+01 4.59535e+01 -9.11024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46508e+04 -1.51654e+04 -1.25631e+05 3.14853e+04 -9.41456e+04 Temperature Pressure (bar) Constr. rmsd 3.01172e+02 -4.69076e+01 1.84832e-04 DD step 29013999 load imb.: force 20.2% Step Time Lambda 29014000 580280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01495e+03 1.23328e+04 3.04199e+01 6.35276e+01 -9.15755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44498e+04 -1.52434e+04 -1.25827e+05 3.12236e+04 -9.46033e+04 Temperature Pressure (bar) Constr. rmsd 2.98669e+02 -7.71453e+01 1.85896e-04 DD step 29014499 load imb.: force 19.4% Step Time Lambda 29014500 580290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07364e+03 1.21073e+04 2.55531e+01 7.59717e+01 -9.08417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46977e+04 -1.52271e+04 -1.25484e+05 3.16914e+04 -9.37927e+04 Temperature Pressure (bar) Constr. rmsd 3.03143e+02 -6.37062e+01 2.05428e-04 DD step 29014999 load imb.: force 19.9% Step Time Lambda 29015000 580300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10889e+03 1.23572e+04 2.69521e+01 5.99161e+01 -9.16629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47843e+04 -1.54161e+04 -1.26310e+05 3.12057e+04 -9.51047e+04 Temperature Pressure (bar) Constr. rmsd 2.98498e+02 -6.75214e+01 1.95827e-04 DD step 29015499 load imb.: force 21.4% Step Time Lambda 29015500 580310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89980e+03 1.23227e+04 2.42556e+01 6.64831e+01 -9.14588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50889e+04 -1.52520e+04 -1.26486e+05 3.17024e+04 -9.47841e+04 Temperature Pressure (bar) Constr. rmsd 3.03249e+02 9.01987e+00 1.95046e-04 DD step 29015999 load imb.: force 16.7% Step Time Lambda 29016000 580320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04786e+03 1.21639e+04 3.44943e+01 7.48848e+01 -9.04805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53103e+04 -1.52216e+04 -1.25691e+05 3.15134e+04 -9.41779e+04 Temperature Pressure (bar) Constr. rmsd 3.01441e+02 4.96280e+01 1.89300e-04 DD step 29016499 load imb.: force 21.0% Step Time Lambda 29016500 580330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00446e+03 1.22460e+04 2.63731e+01 4.12323e+01 -9.06242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47328e+04 -1.52772e+04 -1.25316e+05 3.13518e+04 -9.39644e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 -3.52771e+00 1.91462e-04 DD step 29016999 load imb.: force 18.6% Step Time Lambda 29017000 580340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21758e+03 1.22646e+04 3.48223e+01 7.05362e+01 -9.15725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50111e+04 -1.53600e+04 -1.26356e+05 3.12603e+04 -9.50958e+04 Temperature Pressure (bar) Constr. rmsd 2.99020e+02 -1.01365e+02 2.03633e-04 DD step 29017499 load imb.: force 18.9% Step Time Lambda 29017500 580350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95164e+03 1.20836e+04 3.50433e+01 7.09831e+01 -9.12814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46824e+04 -1.51105e+04 -1.25933e+05 3.13797e+04 -9.45532e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 -2.43579e+01 1.99313e-04 DD step 29017999 load imb.: force 17.4% Step Time Lambda 29018000 580360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95016e+03 1.24830e+04 2.74083e+01 5.12209e+01 -9.10089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52477e+04 -1.52958e+04 -1.26041e+05 3.13281e+04 -9.47124e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 -2.35744e+01 1.93705e-04 DD step 29018499 load imb.: force 20.4% Step Time Lambda 29018500 580370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10301e+03 1.22060e+04 4.55703e+01 8.31153e+01 -9.16688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41134e+04 -1.51849e+04 -1.25529e+05 3.08782e+04 -9.46513e+04 Temperature Pressure (bar) Constr. rmsd 2.95365e+02 2.83172e+01 1.95084e-04 DD step 29018999 load imb.: force 17.5% Step Time Lambda 29019000 580380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01045e+03 1.22930e+04 2.17528e+01 9.33294e+01 -9.12130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54462e+04 -1.52235e+04 -1.26464e+05 3.12389e+04 -9.52252e+04 Temperature Pressure (bar) Constr. rmsd 2.98815e+02 -1.84109e+01 1.86586e-04 DD step 29019499 load imb.: force 20.1% Step Time Lambda 29019500 580390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04632e+03 1.21308e+04 2.98255e+01 5.88161e+01 -9.08391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42289e+04 -1.51962e+04 -1.24998e+05 3.14159e+04 -9.35826e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 -6.76713e+01 1.90144e-04 DD step 29019999 load imb.: force 19.1% Step Time Lambda 29020000 580400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17407e+03 1.23736e+04 3.38197e+01 5.24473e+01 -9.13372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52036e+04 -1.54542e+04 -1.26361e+05 3.16450e+04 -9.47161e+04 Temperature Pressure (bar) Constr. rmsd 3.02700e+02 -5.24314e+00 1.93247e-04 DD step 29020499 load imb.: force 19.7% Step Time Lambda 29020500 580410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99184e+03 1.21980e+04 3.01489e+01 6.11350e+01 -9.09991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48106e+04 -1.52250e+04 -1.25754e+05 3.14649e+04 -9.42886e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 3.64049e+00 2.02470e-04 DD step 29020999 load imb.: force 21.3% Step Time Lambda 29021000 580420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99892e+03 1.21827e+04 2.62567e+01 6.17117e+01 -9.17711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41360e+04 -1.52562e+04 -1.25894e+05 3.15569e+04 -9.43370e+04 Temperature Pressure (bar) Constr. rmsd 3.01857e+02 8.84510e+01 1.90177e-04 DD step 29021499 load imb.: force 16.2% Step Time Lambda 29021500 580430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05764e+03 1.23650e+04 4.43520e+01 7.44668e+01 -9.08917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55999e+04 -1.53235e+04 -1.26274e+05 3.12993e+04 -9.49744e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 -5.46686e+01 1.86050e-04 DD step 29021999 load imb.: force 20.1% Step Time Lambda 29022000 580440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26604e+03 1.21589e+04 3.50693e+01 4.98484e+01 -9.13878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49890e+04 -1.54147e+04 -1.26282e+05 3.17476e+04 -9.45341e+04 Temperature Pressure (bar) Constr. rmsd 3.03681e+02 1.02765e+02 1.97165e-04 DD step 29022499 load imb.: force 17.8% Step Time Lambda 29022500 580450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98004e+03 1.23815e+04 2.48762e+01 6.44521e+01 -9.10020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55859e+04 -1.52594e+04 -1.26396e+05 3.12819e+04 -9.51146e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 1.09412e+02 1.99991e-04 DD step 29022999 load imb.: force 20.9% Step Time Lambda 29023000 580460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10220e+03 1.23076e+04 2.30224e+01 5.88668e+01 -9.15509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55495e+04 -1.53117e+04 -1.26920e+05 3.16236e+04 -9.52967e+04 Temperature Pressure (bar) Constr. rmsd 3.02495e+02 3.30380e+01 2.00785e-04 DD step 29023499 load imb.: force 21.1% Step Time Lambda 29023500 580470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81151e+03 1.21083e+04 2.59451e+01 7.53412e+01 -9.11843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42814e+04 -1.52015e+04 -1.25646e+05 3.15006e+04 -9.41456e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 3.33351e+01 1.99100e-04 DD step 29023999 load imb.: force 18.2% Step Time Lambda 29024000 580480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94416e+03 1.22632e+04 3.39215e+01 7.44463e+01 -9.11433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48355e+04 -1.52973e+04 -1.25960e+05 3.11418e+04 -9.48186e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 7.26842e+01 1.96440e-04 DD step 29024499 load imb.: force 18.6% Step Time Lambda 29024500 580490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02000e+03 1.22647e+04 4.77997e+01 8.15934e+01 -9.10473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46704e+04 -1.52822e+04 -1.25586e+05 3.08386e+04 -9.47472e+04 Temperature Pressure (bar) Constr. rmsd 2.94987e+02 -8.40039e+01 1.85883e-04 DD step 29024999 load imb.: force 18.3% Step Time Lambda 29025000 580500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17722e+03 1.22803e+04 2.37739e+01 6.95701e+01 -9.12628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48961e+04 -1.53621e+04 -1.25970e+05 3.08704e+04 -9.50998e+04 Temperature Pressure (bar) Constr. rmsd 2.95291e+02 -4.94487e+01 1.94394e-04 DD step 29025499 load imb.: force 16.8% Step Time Lambda 29025500 580510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06407e+03 1.21693e+04 3.53424e+01 5.56929e+01 -9.12708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49464e+04 -1.53708e+04 -1.26264e+05 3.14982e+04 -9.47654e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 -5.02872e+00 2.01248e-04 DD step 29025999 load imb.: force 18.1% Step Time Lambda 29026000 580520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17271e+03 1.23083e+04 2.81940e+01 5.72076e+01 -9.15115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50419e+04 -1.53879e+04 -1.26375e+05 3.15802e+04 -9.47947e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 6.67479e+01 2.13464e-04 DD step 29026499 load imb.: force 17.0% Step Time Lambda 29026500 580530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90308e+03 1.22818e+04 3.23985e+01 4.24767e+01 -9.16256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46192e+04 -1.51719e+04 -1.26157e+05 3.16192e+04 -9.45378e+04 Temperature Pressure (bar) Constr. rmsd 3.02453e+02 1.37888e+01 2.01061e-04 DD step 29026999 load imb.: force 19.8% Step Time Lambda 29027000 580540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12219e+03 1.22192e+04 1.74386e+01 4.65875e+01 -9.13227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45900e+04 -1.51547e+04 -1.25662e+05 3.11224e+04 -9.45396e+04 Temperature Pressure (bar) Constr. rmsd 2.97701e+02 1.20260e+01 1.99888e-04 DD step 29027499 load imb.: force 17.2% Step Time Lambda 29027500 580550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05712e+03 1.22390e+04 2.88717e+01 6.10557e+01 -9.14978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49785e+04 -1.53276e+04 -1.26418e+05 3.10738e+04 -9.53440e+04 Temperature Pressure (bar) Constr. rmsd 2.97236e+02 8.71676e+01 1.81196e-04 DD step 29027999 load imb.: force 19.8% Step Time Lambda 29028000 580560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97840e+03 1.19620e+04 3.25897e+01 9.18619e+01 -9.07884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47703e+04 -1.52898e+04 -1.25784e+05 3.12660e+04 -9.45177e+04 Temperature Pressure (bar) Constr. rmsd 2.99074e+02 7.19831e+01 1.86678e-04 DD step 29028499 load imb.: force 18.6% Step Time Lambda 29028500 580570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87011e+03 1.26350e+04 3.60764e+01 5.33000e+01 -9.07899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47561e+04 -1.53367e+04 -1.25288e+05 3.12312e+04 -9.40570e+04 Temperature Pressure (bar) Constr. rmsd 2.98742e+02 5.83479e+01 1.97972e-04 DD step 29028999 load imb.: force 18.2% Step Time Lambda 29029000 580580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02005e+03 1.24079e+04 3.12709e+01 6.24733e+01 -9.10012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53181e+04 -1.52657e+04 -1.26063e+05 3.13531e+04 -9.47102e+04 Temperature Pressure (bar) Constr. rmsd 2.99907e+02 7.82630e+01 1.95654e-04 DD step 29029499 load imb.: force 22.1% Step Time Lambda 29029500 580590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10570e+03 1.22801e+04 2.48321e+01 6.41684e+01 -9.13258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44265e+04 -1.53079e+04 -1.25585e+05 3.15951e+04 -9.39904e+04 Temperature Pressure (bar) Constr. rmsd 3.02222e+02 -1.08483e+02 1.85707e-04 DD step 29029999 load imb.: force 18.8% Step Time Lambda 29030000 580600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11602e+03 1.21009e+04 3.16057e+01 6.46527e+01 -9.16490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48587e+04 -1.52985e+04 -1.26493e+05 3.15210e+04 -9.49721e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 -2.14141e+01 1.93467e-04 DD step 29030499 load imb.: force 17.0% Step Time Lambda 29030500 580610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21754e+03 1.22983e+04 3.93638e+01 6.66375e+01 -9.14188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55228e+04 -1.53933e+04 -1.26713e+05 3.12478e+04 -9.54653e+04 Temperature Pressure (bar) Constr. rmsd 2.98901e+02 -3.23812e+00 1.97577e-04 DD step 29030999 load imb.: force 19.0% Step Time Lambda 29031000 580620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19380e+03 1.22956e+04 2.47659e+01 6.68758e+01 -9.09584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51202e+04 -1.53226e+04 -1.25820e+05 3.15506e+04 -9.42696e+04 Temperature Pressure (bar) Constr. rmsd 3.01797e+02 -3.06768e+01 1.94823e-04 DD step 29031499 load imb.: force 19.0% Step Time Lambda 29031500 580630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19153e+03 1.23059e+04 1.81381e+01 4.76999e+01 -9.14768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47972e+04 -1.53668e+04 -1.26078e+05 3.09992e+04 -9.50784e+04 Temperature Pressure (bar) Constr. rmsd 2.96523e+02 -2.88569e+01 1.90708e-04 DD step 29031999 load imb.: force 19.5% Step Time Lambda 29032000 580640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02028e+03 1.21360e+04 2.95791e+01 7.29510e+01 -9.14975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50019e+04 -1.50465e+04 -1.26287e+05 3.15250e+04 -9.47621e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 9.64046e+01 1.99055e-04 DD step 29032499 load imb.: force 19.6% Step Time Lambda 29032500 580650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11109e+03 1.21456e+04 2.97795e+01 5.71140e+01 -9.11463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45482e+04 -1.52013e+04 -1.25552e+05 3.16922e+04 -9.38601e+04 Temperature Pressure (bar) Constr. rmsd 3.03151e+02 5.73747e+01 1.94418e-04 DD step 29032999 load imb.: force 20.9% Step Time Lambda 29033000 580660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11128e+03 1.22522e+04 3.29547e+01 5.70120e+01 -9.10156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47279e+04 -1.53592e+04 -1.25649e+05 3.10712e+04 -9.45781e+04 Temperature Pressure (bar) Constr. rmsd 2.97211e+02 2.52773e+01 1.89362e-04 DD step 29033499 load imb.: force 19.3% Step Time Lambda 29033500 580670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18460e+03 1.21040e+04 2.93330e+01 7.24669e+01 -9.09236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45066e+04 -1.51949e+04 -1.25235e+05 3.13494e+04 -9.38855e+04 Temperature Pressure (bar) Constr. rmsd 2.99872e+02 -1.00975e+02 1.94058e-04 DD step 29033999 load imb.: force 17.9% Step Time Lambda 29034000 580680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14537e+03 1.22851e+04 4.05320e+01 6.51980e+01 -9.16624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46590e+04 -1.53257e+04 -1.26111e+05 3.11438e+04 -9.49670e+04 Temperature Pressure (bar) Constr. rmsd 2.97905e+02 -8.91818e+01 1.94378e-04 DD step 29034499 load imb.: force 19.9% Step Time Lambda 29034500 580690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30426e+03 1.22811e+04 1.67413e+01 5.04259e+01 -9.10390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50354e+04 -1.54287e+04 -1.25851e+05 3.13368e+04 -9.45138e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 -1.73121e+01 1.88557e-04 DD step 29034999 load imb.: force 18.1% Step Time Lambda 29035000 580700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03611e+03 1.21321e+04 3.56903e+01 4.55716e+01 -9.05562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45880e+04 -1.52823e+04 -1.25177e+05 3.11657e+04 -9.40113e+04 Temperature Pressure (bar) Constr. rmsd 2.98115e+02 4.76449e+01 1.96946e-04 DD step 29035499 load imb.: force 17.7% Step Time Lambda 29035500 580710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16320e+03 1.22376e+04 2.37743e+01 4.91184e+01 -9.09759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47270e+04 -1.52376e+04 -1.25467e+05 3.18111e+04 -9.36557e+04 Temperature Pressure (bar) Constr. rmsd 3.04289e+02 1.65376e+01 2.07045e-04 DD step 29035999 load imb.: force 17.2% Step Time Lambda 29036000 580720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34595e+03 1.22764e+04 3.69192e+01 7.41614e+01 -9.09004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45060e+04 -1.54601e+04 -1.25133e+05 3.12833e+04 -9.38497e+04 Temperature Pressure (bar) Constr. rmsd 2.99240e+02 6.00415e+01 1.93094e-04 DD step 29036499 load imb.: force 19.4% Step Time Lambda 29036500 580730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06492e+03 1.20746e+04 3.20006e+01 7.90110e+01 -9.10040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42865e+04 -1.51267e+04 -1.25167e+05 3.14289e+04 -9.37378e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 -3.06285e+01 1.92069e-04 DD step 29036999 load imb.: force 21.3% Step Time Lambda 29037000 580740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02917e+03 1.23670e+04 1.79835e+01 6.37950e+01 -9.15248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51545e+04 -1.52687e+04 -1.26470e+05 3.15110e+04 -9.49591e+04 Temperature Pressure (bar) Constr. rmsd 3.01418e+02 1.39695e+01 1.99425e-04 DD step 29037499 load imb.: force 20.1% Step Time Lambda 29037500 580750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14929e+03 1.23772e+04 2.60852e+01 4.54015e+01 -9.10319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53367e+04 -1.54320e+04 -1.26203e+05 3.12076e+04 -9.49950e+04 Temperature Pressure (bar) Constr. rmsd 2.98516e+02 -1.49093e+01 2.03198e-04 DD step 29037999 load imb.: force 20.0% Step Time Lambda 29038000 580760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19265e+03 1.25135e+04 2.27501e+01 5.39908e+01 -9.11025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52297e+04 -1.54717e+04 -1.26021e+05 3.16270e+04 -9.43940e+04 Temperature Pressure (bar) Constr. rmsd 3.02527e+02 -2.99110e+01 2.03712e-04 DD step 29038499 load imb.: force 17.4% Step Time Lambda 29038500 580770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22363e+03 1.24509e+04 2.31790e+01 4.88790e+01 -9.10660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54806e+04 -1.53231e+04 -1.26123e+05 3.19293e+04 -9.41938e+04 Temperature Pressure (bar) Constr. rmsd 3.05420e+02 -5.15346e+00 1.95409e-04 DD step 29038999 load imb.: force 18.4% Step Time Lambda 29039000 580780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07588e+03 1.20692e+04 4.31161e+01 7.53544e+01 -9.14504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43402e+04 -1.51398e+04 -1.25667e+05 3.13665e+04 -9.43003e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 3.48433e+01 1.93677e-04 DD step 29039499 load imb.: force 21.5% Step Time Lambda 29039500 580790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11819e+03 1.21871e+04 2.40679e+01 5.28932e+01 -9.07494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49241e+04 -1.53648e+04 -1.25656e+05 3.17553e+04 -9.39008e+04 Temperature Pressure (bar) Constr. rmsd 3.03755e+02 -3.77724e+01 1.97993e-04 DD step 29039999 load imb.: force 20.1% Step Time Lambda 29040000 580800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25251e+03 1.21851e+04 2.84551e+01 8.45171e+01 -9.07789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53780e+04 -1.52767e+04 -1.25883e+05 3.12162e+04 -9.46667e+04 Temperature Pressure (bar) Constr. rmsd 2.98599e+02 4.28189e+01 1.86076e-04 DD step 29040499 load imb.: force 19.2% Step Time Lambda 29040500 580810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99017e+03 1.24758e+04 3.27572e+01 7.25930e+01 -9.08197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52145e+04 -1.53224e+04 -1.25785e+05 3.15850e+04 -9.42002e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 6.26657e+00 1.93764e-04 DD step 29040999 load imb.: force 21.2% Step Time Lambda 29041000 580820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03312e+03 1.22446e+04 3.02034e+01 4.71800e+01 -9.11903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49139e+04 -1.52154e+04 -1.25964e+05 3.17082e+04 -9.42563e+04 Temperature Pressure (bar) Constr. rmsd 3.03305e+02 4.37202e+01 2.03948e-04 DD step 29041499 load imb.: force 19.6% Step Time Lambda 29041500 580830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01253e+03 1.24505e+04 4.75785e+01 6.24202e+01 -9.08206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52140e+04 -1.54241e+04 -1.25886e+05 3.16387e+04 -9.42470e+04 Temperature Pressure (bar) Constr. rmsd 3.02640e+02 4.01098e+01 2.01829e-04 DD step 29041999 load imb.: force 17.7% Step Time Lambda 29042000 580840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96477e+03 1.24146e+04 3.75660e+01 9.67622e+01 -9.09870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46022e+04 -1.53817e+04 -1.25457e+05 3.11224e+04 -9.43348e+04 Temperature Pressure (bar) Constr. rmsd 2.97701e+02 -1.24458e+01 1.97054e-04 DD step 29042499 load imb.: force 21.6% Step Time Lambda 29042500 580850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12499e+03 1.23952e+04 2.06253e+01 7.23871e+01 -9.18280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46154e+04 -1.52880e+04 -1.26118e+05 3.18798e+04 -9.42383e+04 Temperature Pressure (bar) Constr. rmsd 3.04946e+02 -2.26756e+01 1.93226e-04 DD step 29042999 load imb.: force 23.7% Step Time Lambda 29043000 580860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91678e+03 1.23105e+04 2.53374e+01 5.78005e+01 -9.10120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47404e+04 -1.51160e+04 -1.25558e+05 3.15983e+04 -9.39596e+04 Temperature Pressure (bar) Constr. rmsd 3.02253e+02 1.99681e+01 1.98132e-04 DD step 29043499 load imb.: force 19.4% Step Time Lambda 29043500 580870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00078e+03 1.23327e+04 3.27473e+01 8.59905e+01 -9.10100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46451e+04 -1.52500e+04 -1.25453e+05 3.14537e+04 -9.39991e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 3.96262e+01 2.01524e-04 DD step 29043999 load imb.: force 19.0% Step Time Lambda 29044000 580880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02492e+03 1.21511e+04 5.35178e+01 6.49838e+01 -9.12064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42164e+04 -1.51528e+04 -1.25281e+05 3.14462e+04 -9.38349e+04 Temperature Pressure (bar) Constr. rmsd 3.00798e+02 2.87477e+01 2.01435e-04 DD step 29044499 load imb.: force 19.3% Step Time Lambda 29044500 580890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32861e+03 1.21129e+04 3.50485e+01 9.42138e+01 -9.19135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47548e+04 -1.53152e+04 -1.26413e+05 3.12905e+04 -9.51223e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 -4.96026e+01 2.01834e-04 DD step 29044999 load imb.: force 19.6% Step Time Lambda 29045000 580900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09799e+03 1.22884e+04 2.14835e+01 5.39121e+01 -9.12120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43182e+04 -1.52966e+04 -1.25365e+05 3.10344e+04 -9.43305e+04 Temperature Pressure (bar) Constr. rmsd 2.96860e+02 3.07039e+01 1.87973e-04 DD step 29045499 load imb.: force 19.3% Step Time Lambda 29045500 580910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07194e+03 1.23112e+04 3.49315e+01 5.69230e+01 -9.11710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56324e+04 -1.53745e+04 -1.26703e+05 3.16370e+04 -9.50659e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 8.39606e+00 1.91824e-04 DD step 29045999 load imb.: force 20.4% Step Time Lambda 29046000 580920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14725e+03 1.21587e+04 2.08526e+01 4.89128e+01 -9.11478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48074e+04 -1.53642e+04 -1.25944e+05 3.13687e+04 -9.45750e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 -1.06409e+02 1.86585e-04 DD step 29046499 load imb.: force 22.3% Step Time Lambda 29046500 580930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03857e+03 1.18452e+04 3.80879e+01 5.53653e+01 -9.06144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48629e+04 -1.51034e+04 -1.25603e+05 3.13138e+04 -9.42896e+04 Temperature Pressure (bar) Constr. rmsd 2.99532e+02 5.61780e+01 1.89695e-04 DD step 29046999 load imb.: force 21.8% Step Time Lambda 29047000 580940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89123e+03 1.23024e+04 1.75408e+01 6.83843e+01 -9.11284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52958e+04 -1.53288e+04 -1.26473e+05 3.12876e+04 -9.51858e+04 Temperature Pressure (bar) Constr. rmsd 2.99281e+02 4.38440e+01 1.87963e-04 DD step 29047499 load imb.: force 18.5% Step Time Lambda 29047500 580950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93500e+03 1.23747e+04 2.81827e+01 6.14130e+01 -9.09620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48345e+04 -1.52062e+04 -1.25603e+05 3.14027e+04 -9.42008e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 -6.80512e+01 1.96751e-04 DD step 29047999 load imb.: force 20.7% Step Time Lambda 29048000 580960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97243e+03 1.23426e+04 1.72833e+01 7.06672e+01 -9.09363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42319e+04 -1.52601e+04 -1.25025e+05 3.10203e+04 -9.40050e+04 Temperature Pressure (bar) Constr. rmsd 2.96724e+02 -9.56857e+01 1.90782e-04 DD step 29048499 load imb.: force 18.4% Step Time Lambda 29048500 580970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19231e+03 1.22854e+04 3.54014e+01 5.22449e+01 -9.15594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50934e+04 -1.54402e+04 -1.26528e+05 3.16425e+04 -9.48852e+04 Temperature Pressure (bar) Constr. rmsd 3.02676e+02 -1.58858e+01 1.92702e-04 DD step 29048999 load imb.: force 18.2% Step Time Lambda 29049000 580980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85603e+03 1.22114e+04 3.33050e+01 5.65884e+01 -9.10206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47426e+04 -1.51393e+04 -1.25745e+05 3.14710e+04 -9.42742e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 -1.96551e+01 2.02792e-04 DD step 29049499 load imb.: force 18.9% Step Time Lambda 29049500 580990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18867e+03 1.21940e+04 3.85960e+01 5.53872e+01 -9.14141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50628e+04 -1.53330e+04 -1.26333e+05 3.12152e+04 -9.51180e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 -3.65533e+01 1.97337e-04 DD step 29049999 load imb.: force 19.6% Step Time Lambda 29050000 581000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95337e+03 1.22907e+04 2.48672e+01 5.60856e+01 -9.15382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46297e+04 -1.52739e+04 -1.26117e+05 3.09456e+04 -9.51712e+04 Temperature Pressure (bar) Constr. rmsd 2.96010e+02 -1.43635e+01 1.93825e-04 DD step 29050499 load imb.: force 20.5% Step Time Lambda 29050500 581010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86027e+03 1.20230e+04 2.47325e+01 6.52871e+01 -9.09904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49089e+04 -1.51987e+04 -1.26125e+05 3.08639e+04 -9.52608e+04 Temperature Pressure (bar) Constr. rmsd 2.95228e+02 -8.81534e+01 1.94617e-04 DD step 29050999 load imb.: force 19.2% Step Time Lambda 29051000 581020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87384e+03 1.23364e+04 3.03635e+01 3.45434e+01 -9.09832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46598e+04 -1.52140e+04 -1.25582e+05 3.10815e+04 -9.45006e+04 Temperature Pressure (bar) Constr. rmsd 2.97309e+02 7.48230e+01 1.87987e-04 DD step 29051499 load imb.: force 21.9% Step Time Lambda 29051500 581030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01255e+03 1.24640e+04 2.96014e+01 5.68730e+01 -9.10699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.62991e+04 -1.53969e+04 -1.27203e+05 3.13762e+04 -9.58267e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 3.23122e+01 1.92435e-04 DD step 29051999 load imb.: force 19.8% Step Time Lambda 29052000 581040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16961e+03 1.24283e+04 3.43024e+01 5.69158e+01 -9.13166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55087e+04 -1.53054e+04 -1.26442e+05 3.13727e+04 -9.50689e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 2.33639e+01 1.98096e-04 DD step 29052499 load imb.: force 17.4% Step Time Lambda 29052500 581050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14772e+03 1.19874e+04 3.06194e+01 5.02643e+01 -9.06836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47244e+04 -1.51325e+04 -1.25324e+05 3.12607e+04 -9.40637e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 6.41216e+01 1.93413e-04 DD step 29052999 load imb.: force 16.3% Step Time Lambda 29053000 581060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06989e+03 1.24278e+04 3.31758e+01 7.15076e+01 -9.12157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47992e+04 -1.53164e+04 -1.25729e+05 3.13343e+04 -9.43947e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 3.27352e+01 1.84730e-04 DD step 29053499 load imb.: force 19.8% Step Time Lambda 29053500 581070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08498e+03 1.22537e+04 4.46959e+01 6.04795e+01 -9.08867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49640e+04 -1.52207e+04 -1.25628e+05 3.12453e+04 -9.43822e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 -3.69030e+01 1.87700e-04 DD step 29053999 load imb.: force 19.7% Step Time Lambda 29054000 581080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87622e+03 1.21482e+04 3.15640e+01 6.74067e+01 -9.11359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45896e+04 -1.51757e+04 -1.25778e+05 3.14730e+04 -9.43048e+04 Temperature Pressure (bar) Constr. rmsd 3.01054e+02 -1.39155e+01 1.86017e-04 DD step 29054499 load imb.: force 19.3% Step Time Lambda 29054500 581090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01323e+03 1.23521e+04 2.84387e+01 7.39777e+01 -9.12869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53370e+04 -1.53263e+04 -1.26483e+05 3.14429e+04 -9.50396e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 7.50976e+01 1.99646e-04 DD step 29054999 load imb.: force 21.8% Step Time Lambda 29055000 581100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03704e+03 1.22650e+04 2.46539e+01 9.02146e+01 -9.12809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51903e+04 -1.52127e+04 -1.26267e+05 3.13358e+04 -9.49313e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 4.42011e+01 1.90352e-04 DD step 29055499 load imb.: force 21.1% Step Time Lambda 29055500 581110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07090e+03 1.23032e+04 2.98194e+01 7.62511e+01 -9.04003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48859e+04 -1.53098e+04 -1.25116e+05 3.10961e+04 -9.40198e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 9.20504e+01 2.09254e-04 DD step 29055999 load imb.: force 19.0% Step Time Lambda 29056000 581120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04613e+03 1.22398e+04 3.28832e+01 6.23885e+01 -9.08484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52079e+04 -1.53799e+04 -1.26055e+05 3.17001e+04 -9.43550e+04 Temperature Pressure (bar) Constr. rmsd 3.03227e+02 4.28248e+01 2.03530e-04 DD step 29056499 load imb.: force 17.1% Step Time Lambda 29056500 581130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02785e+03 1.23968e+04 3.30111e+01 5.27597e+01 -9.08806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49302e+04 -1.53318e+04 -1.25632e+05 3.11955e+04 -9.44367e+04 Temperature Pressure (bar) Constr. rmsd 2.98400e+02 4.71246e+01 2.08166e-04 DD step 29056999 load imb.: force 21.7% Step Time Lambda 29057000 581140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15818e+03 1.23438e+04 4.32070e+01 5.21896e+01 -9.11805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45666e+04 -1.53797e+04 -1.25529e+05 3.12766e+04 -9.42528e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -2.17722e+01 1.89077e-04 DD step 29057499 load imb.: force 18.5% Step Time Lambda 29057500 581150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19903e+03 1.20653e+04 1.32676e+01 4.19061e+01 -9.06936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43988e+04 -1.52431e+04 -1.25016e+05 3.13534e+04 -9.36626e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 -4.74935e+01 1.89052e-04 DD step 29057999 load imb.: force 18.8% Step Time Lambda 29058000 581160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24319e+03 1.19600e+04 3.09545e+01 6.28968e+01 -9.12614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39881e+04 -1.50411e+04 -1.24994e+05 3.13357e+04 -9.36579e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 4.65779e+01 1.87036e-04 DD step 29058499 load imb.: force 16.8% Step Time Lambda 29058500 581170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23794e+03 1.22579e+04 3.04393e+01 6.28386e+01 -9.14838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45857e+04 -1.52301e+04 -1.25710e+05 3.10932e+04 -9.46172e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 2.85062e+01 1.87095e-04 DD step 29058999 load imb.: force 16.9% Step Time Lambda 29059000 581180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20534e+03 1.23770e+04 3.08086e+01 4.86059e+01 -9.12141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50835e+04 -1.53759e+04 -1.26012e+05 3.17864e+04 -9.42254e+04 Temperature Pressure (bar) Constr. rmsd 3.04052e+02 5.47560e+00 1.99294e-04 DD step 29059499 load imb.: force 19.4% Step Time Lambda 29059500 581190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98632e+03 1.20252e+04 2.26855e+01 7.50125e+01 -9.10060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42280e+04 -1.51384e+04 -1.25263e+05 3.12094e+04 -9.40538e+04 Temperature Pressure (bar) Constr. rmsd 2.98533e+02 4.04382e+01 1.99423e-04 DD step 29059999 load imb.: force 22.3% Step Time Lambda 29060000 581200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05306e+03 1.22177e+04 2.47642e+01 7.52619e+01 -9.07049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48251e+04 -1.52587e+04 -1.25418e+05 3.16206e+04 -9.37973e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 2.30489e+01 1.94994e-04 DD step 29060499 load imb.: force 17.3% Step Time Lambda 29060500 581210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10780e+03 1.20201e+04 3.27268e+01 6.48674e+01 -9.08206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48906e+04 -1.51478e+04 -1.25634e+05 3.13521e+04 -9.42814e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 4.87261e+01 1.93546e-04 DD step 29060999 load imb.: force 18.3% Step Time Lambda 29061000 581220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01599e+03 1.21352e+04 2.36220e+01 5.34842e+01 -9.12505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47778e+04 -1.52208e+04 -1.26021e+05 3.17018e+04 -9.43190e+04 Temperature Pressure (bar) Constr. rmsd 3.03243e+02 6.11841e+01 1.93596e-04 DD step 29061499 load imb.: force 20.2% Step Time Lambda 29061500 581230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02077e+03 1.21187e+04 3.50485e+01 5.27585e+01 -9.11585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45341e+04 -1.53334e+04 -1.25799e+05 3.15867e+04 -9.42120e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 -6.98131e+01 1.97132e-04 DD step 29061999 load imb.: force 18.1% Step Time Lambda 29062000 581240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86878e+03 1.21568e+04 3.91484e+01 7.41726e+01 -9.16863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46906e+04 -1.51850e+04 -1.26423e+05 3.13218e+04 -9.51012e+04 Temperature Pressure (bar) Constr. rmsd 2.99608e+02 3.81772e+01 1.94248e-04 DD step 29062499 load imb.: force 18.3% Step Time Lambda 29062500 581250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92777e+03 1.23669e+04 2.51726e+01 6.20709e+01 -9.15257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42299e+04 -1.52336e+04 -1.25607e+05 3.15691e+04 -9.40382e+04 Temperature Pressure (bar) Constr. rmsd 3.01974e+02 9.82695e+00 2.04474e-04 DD step 29062999 load imb.: force 17.3% Step Time Lambda 29063000 581260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15047e+03 1.22720e+04 2.66745e+01 5.79032e+01 -9.19910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51513e+04 -1.53374e+04 -1.26973e+05 3.12939e+04 -9.56787e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 4.79075e+01 1.95072e-04 DD step 29063499 load imb.: force 21.9% Step Time Lambda 29063500 581270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17247e+03 1.21804e+04 2.19440e+01 4.44962e+01 -9.16094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48550e+04 -1.52977e+04 -1.26343e+05 3.11267e+04 -9.52160e+04 Temperature Pressure (bar) Constr. rmsd 2.97742e+02 1.09390e+02 1.94882e-04 DD step 29063999 load imb.: force 18.9% Step Time Lambda 29064000 581280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24105e+03 1.21335e+04 3.46492e+01 4.29112e+01 -9.14638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41859e+04 -1.52460e+04 -1.25444e+05 3.13039e+04 -9.41397e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 -1.04890e-01 1.93849e-04 DD step 29064499 load imb.: force 17.1% Step Time Lambda 29064500 581290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02500e+03 1.23119e+04 3.18379e+01 6.05240e+01 -9.17674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49225e+04 -1.52109e+04 -1.26472e+05 3.11669e+04 -9.53046e+04 Temperature Pressure (bar) Constr. rmsd 2.98127e+02 -5.06833e+01 2.01572e-04 DD step 29064999 load imb.: force 17.4% Step Time Lambda 29065000 581300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25182e+03 1.23010e+04 3.40397e+01 5.25559e+01 -9.15279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47233e+04 -1.54243e+04 -1.26036e+05 3.09103e+04 -9.51258e+04 Temperature Pressure (bar) Constr. rmsd 2.95672e+02 -6.31646e+01 1.86752e-04 DD step 29065499 load imb.: force 20.1% Step Time Lambda 29065500 581310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95890e+03 1.22541e+04 2.76716e+01 7.75464e+01 -9.07454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45452e+04 -1.51480e+04 -1.25120e+05 3.12598e+04 -9.38606e+04 Temperature Pressure (bar) Constr. rmsd 2.99015e+02 2.22184e+01 1.97929e-04 DD step 29065999 load imb.: force 19.5% Step Time Lambda 29066000 581320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04671e+03 1.20835e+04 1.91868e+01 7.33861e+01 -9.04241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43393e+04 -1.52323e+04 -1.24773e+05 3.16043e+04 -9.31687e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 5.54020e+01 1.95716e-04 DD step 29066499 load imb.: force 21.5% Step Time Lambda 29066500 581330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04444e+03 1.21678e+04 4.07799e+01 5.66741e+01 -9.11441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49756e+04 -1.52456e+04 -1.26056e+05 3.17984e+04 -9.42572e+04 Temperature Pressure (bar) Constr. rmsd 3.04167e+02 1.64626e+02 1.96164e-04 DD step 29066999 load imb.: force 17.1% Step Time Lambda 29067000 581340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89279e+03 1.20963e+04 3.37590e+01 4.19297e+01 -9.11256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45577e+04 -1.52373e+04 -1.25856e+05 3.13923e+04 -9.44635e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 -4.46188e+01 1.93358e-04 DD step 29067499 load imb.: force 21.3% Step Time Lambda 29067500 581350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91679e+03 1.21303e+04 2.90789e+01 7.51361e+01 -9.09777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48438e+04 -1.51195e+04 -1.25790e+05 3.15056e+04 -9.42841e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 2.04232e+01 1.87882e-04 DD step 29067999 load imb.: force 17.7% Step Time Lambda 29068000 581360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97325e+03 1.20348e+04 2.85751e+01 7.97812e+01 -9.09630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43942e+04 -1.51077e+04 -1.25348e+05 3.14453e+04 -9.39032e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 1.71207e+02 1.98330e-04 DD step 29068499 load imb.: force 20.3% Step Time Lambda 29068500 581370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19261e+03 1.22016e+04 2.21240e+01 5.63128e+01 -9.07199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51048e+04 -1.53167e+04 -1.25669e+05 3.14761e+04 -9.41926e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 -7.14807e+01 1.99758e-04 DD step 29068999 load imb.: force 18.2% Step Time Lambda 29069000 581380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97947e+03 1.22936e+04 2.79163e+01 6.68180e+01 -9.10755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50389e+04 -1.52071e+04 -1.25954e+05 3.11318e+04 -9.48218e+04 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 -2.32529e+01 1.79306e-04 DD step 29069499 load imb.: force 23.3% Step Time Lambda 29069500 581390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98725e+03 1.23501e+04 1.74503e+01 4.86936e+01 -9.07409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45438e+04 -1.52810e+04 -1.25162e+05 3.10916e+04 -9.40706e+04 Temperature Pressure (bar) Constr. rmsd 2.97406e+02 2.42875e+01 1.97039e-04 DD step 29069999 load imb.: force 17.4% Step Time Lambda 29070000 581400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10191e+03 1.22306e+04 3.43205e+01 3.85877e+01 -9.14322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42300e+04 -1.52306e+04 -1.25487e+05 3.15332e+04 -9.39543e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 -2.05185e+01 1.99654e-04 DD step 29070499 load imb.: force 18.2% Step Time Lambda 29070500 581410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89877e+03 1.23387e+04 2.39627e+01 6.21732e+01 -9.15514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50256e+04 -1.50614e+04 -1.26315e+05 3.13383e+04 -9.49766e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 -5.94263e+01 1.88660e-04 DD step 29070999 load imb.: force 19.3% Step Time Lambda 29071000 581420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08128e+03 1.22820e+04 2.71239e+01 6.04737e+01 -9.15219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52163e+04 -1.52659e+04 -1.26553e+05 3.11552e+04 -9.53981e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 -6.18548e+01 1.87070e-04 DD step 29071499 load imb.: force 20.0% Step Time Lambda 29071500 581430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23280e+03 1.18990e+04 3.04009e+01 8.30898e+01 -9.17354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35545e+04 -1.50617e+04 -1.25106e+05 3.12184e+04 -9.38879e+04 Temperature Pressure (bar) Constr. rmsd 2.98620e+02 1.03554e+01 1.92305e-04 DD step 29071999 load imb.: force 20.2% Step Time Lambda 29072000 581440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09127e+03 1.21896e+04 2.56037e+01 7.52933e+01 -9.08348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46919e+04 -1.50724e+04 -1.25217e+05 3.16980e+04 -9.35193e+04 Temperature Pressure (bar) Constr. rmsd 3.03207e+02 5.52913e+01 2.03710e-04 DD step 29072499 load imb.: force 21.7% Step Time Lambda 29072500 581450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14464e+03 1.23635e+04 3.33982e+01 7.01115e+01 -9.07621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52271e+04 -1.53722e+04 -1.25750e+05 3.12413e+04 -9.45085e+04 Temperature Pressure (bar) Constr. rmsd 2.98838e+02 -1.32504e+02 1.82745e-04 DD step 29072999 load imb.: force 17.7% Step Time Lambda 29073000 581460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98998e+03 1.22399e+04 2.52442e+01 5.82868e+01 -9.09852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50282e+04 -1.52982e+04 -1.25998e+05 3.14335e+04 -9.45646e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 -1.23242e+02 1.92950e-04 DD step 29073499 load imb.: force 16.4% Step Time Lambda 29073500 581470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03354e+03 1.21745e+04 2.30804e+01 7.35105e+01 -9.08389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53683e+04 -1.50940e+04 -1.25997e+05 3.14276e+04 -9.45690e+04 Temperature Pressure (bar) Constr. rmsd 3.00620e+02 3.11958e+01 1.99157e-04 DD step 29073999 load imb.: force 21.4% Step Time Lambda 29074000 581480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11728e+03 1.22039e+04 2.33338e+01 6.91434e+01 -9.12083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45414e+04 -1.52504e+04 -1.25586e+05 3.13170e+04 -9.42694e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 -5.82224e+01 1.99858e-04 DD step 29074499 load imb.: force 22.6% Step Time Lambda 29074500 581490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05322e+03 1.23177e+04 4.39608e+01 6.58461e+01 -9.13176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51125e+04 -1.53650e+04 -1.26314e+05 3.13435e+04 -9.49708e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 3.96414e+01 1.88954e-04 DD step 29074999 load imb.: force 20.1% Step Time Lambda 29075000 581500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03788e+03 1.23735e+04 3.30889e+01 7.75556e+01 -9.15936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44592e+04 -1.52189e+04 -1.25750e+05 3.15423e+04 -9.42074e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 -6.42473e+01 1.92158e-04 DD step 29075499 load imb.: force 20.0% Step Time Lambda 29075500 581510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09439e+03 1.22655e+04 3.15225e+01 9.09699e+01 -9.09604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46440e+04 -1.52571e+04 -1.25379e+05 3.17318e+04 -9.36473e+04 Temperature Pressure (bar) Constr. rmsd 3.03530e+02 8.98328e+01 1.86623e-04 DD step 29075999 load imb.: force 17.1% Step Time Lambda 29076000 581520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08114e+03 1.20903e+04 3.39665e+01 6.58401e+01 -9.09658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46900e+04 -1.53404e+04 -1.25725e+05 3.13012e+04 -9.44237e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 3.40920e+01 1.89736e-04 DD step 29076499 load imb.: force 17.7% Step Time Lambda 29076500 581530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19579e+03 1.22836e+04 2.60244e+01 5.78066e+01 -9.09009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44757e+04 -1.53522e+04 -1.25166e+05 3.16007e+04 -9.35649e+04 Temperature Pressure (bar) Constr. rmsd 3.02276e+02 -9.39938e+01 1.90256e-04 DD step 29076999 load imb.: force 17.5% Step Time Lambda 29077000 581540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02399e+03 1.22839e+04 2.89026e+01 7.28188e+01 -9.05543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52309e+04 -1.52797e+04 -1.25655e+05 3.14307e+04 -9.42246e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 1.63152e+01 1.99175e-04 DD step 29077499 load imb.: force 19.1% Step Time Lambda 29077500 581550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06726e+03 1.22567e+04 2.99522e+01 6.29650e+01 -9.04796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51444e+04 -1.53473e+04 -1.25554e+05 3.15678e+04 -9.39865e+04 Temperature Pressure (bar) Constr. rmsd 3.01961e+02 2.87119e+01 1.95251e-04 DD step 29077999 load imb.: force 17.7% Step Time Lambda 29078000 581560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09606e+03 1.25131e+04 2.86018e+01 6.84639e+01 -9.14220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51300e+04 -1.53897e+04 -1.26235e+05 3.15817e+04 -9.46537e+04 Temperature Pressure (bar) Constr. rmsd 3.02094e+02 -5.01050e+01 2.06853e-04 DD step 29078499 load imb.: force 19.1% Step Time Lambda 29078500 581570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05503e+03 1.23009e+04 2.61439e+01 7.69157e+01 -9.10732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49237e+04 -1.53741e+04 -1.25912e+05 3.13487e+04 -9.45634e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 1.18490e+01 1.88868e-04 DD step 29078999 load imb.: force 17.7% Step Time Lambda 29079000 581580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07769e+03 1.23640e+04 2.76188e+01 6.27927e+01 -9.15685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47787e+04 -1.52257e+04 -1.26041e+05 3.14694e+04 -9.45715e+04 Temperature Pressure (bar) Constr. rmsd 3.01020e+02 5.30794e+01 1.97810e-04 DD step 29079499 load imb.: force 18.8% Step Time Lambda 29079500 581590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21763e+03 1.22965e+04 2.77131e+01 9.09131e+01 -9.11414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44183e+04 -1.53239e+04 -1.25251e+05 3.12403e+04 -9.40105e+04 Temperature Pressure (bar) Constr. rmsd 2.98828e+02 -1.03308e+02 1.97805e-04 DD step 29079999 load imb.: force 17.2% Step Time Lambda 29080000 581600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99630e+03 1.23907e+04 3.50833e+01 5.52861e+01 -9.15601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41859e+04 -1.53342e+04 -1.25603e+05 3.16272e+04 -9.39756e+04 Temperature Pressure (bar) Constr. rmsd 3.02530e+02 -3.36972e+01 1.91472e-04 DD step 29080499 load imb.: force 20.7% Step Time Lambda 29080500 581610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04212e+03 1.22731e+04 3.24662e+01 7.31744e+01 -9.08674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46145e+04 -1.52146e+04 -1.25276e+05 3.11084e+04 -9.41672e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 5.62229e+01 1.90169e-04 DD step 29080999 load imb.: force 19.4% Step Time Lambda 29081000 581620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05563e+03 1.20185e+04 4.21609e+01 6.70206e+01 -9.06631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42997e+04 -1.51267e+04 -1.24906e+05 3.12295e+04 -9.36767e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 -1.75183e+01 2.00118e-04 DD step 29081499 load imb.: force 20.0% Step Time Lambda 29081500 581630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21637e+03 1.21551e+04 4.10809e+01 7.81828e+01 -9.11791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50322e+04 -1.52309e+04 -1.25951e+05 3.08671e+04 -9.50843e+04 Temperature Pressure (bar) Constr. rmsd 2.95259e+02 4.98720e+01 2.04478e-04 DD step 29081999 load imb.: force 20.6% Step Time Lambda 29082000 581640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07940e+03 1.20513e+04 2.06424e+01 5.38476e+01 -9.13438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43846e+04 -1.51567e+04 -1.25680e+05 3.16787e+04 -9.40011e+04 Temperature Pressure (bar) Constr. rmsd 3.03023e+02 -4.05775e+00 1.87981e-04 DD step 29082499 load imb.: force 22.5% Step Time Lambda 29082500 581650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90342e+03 1.22848e+04 1.75414e+01 1.14622e+02 -9.08362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47010e+04 -1.52035e+04 -1.25420e+05 3.13713e+04 -9.40491e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 -1.70267e+01 1.88652e-04 DD step 29082999 load imb.: force 18.4% Step Time Lambda 29083000 581660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97530e+03 1.20928e+04 2.05481e+01 6.39604e+01 -9.11771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42797e+04 -1.49965e+04 -1.25301e+05 3.16597e+04 -9.36410e+04 Temperature Pressure (bar) Constr. rmsd 3.02841e+02 -6.65906e+01 2.00395e-04 DD step 29083499 load imb.: force 17.2% Step Time Lambda 29083500 581670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07385e+03 1.20079e+04 3.78238e+01 6.09366e+01 -9.07046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46406e+04 -1.52716e+04 -1.25436e+05 3.15403e+04 -9.38959e+04 Temperature Pressure (bar) Constr. rmsd 3.01699e+02 1.36537e+02 1.92400e-04 DD step 29083999 load imb.: force 18.1% Step Time Lambda 29084000 581680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02954e+03 1.20551e+04 1.63847e+01 5.62941e+01 -9.08221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46298e+04 -1.51626e+04 -1.25457e+05 3.13800e+04 -9.40771e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 -2.86045e+01 1.91806e-04 DD step 29084499 load imb.: force 17.3% Step Time Lambda 29084500 581690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95873e+03 1.21854e+04 2.61380e+01 7.15119e+01 -9.07960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48686e+04 -1.52251e+04 -1.25648e+05 3.12054e+04 -9.44426e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 9.37248e+01 1.95762e-04 DD step 29084999 load imb.: force 19.8% Step Time Lambda 29085000 581700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96781e+03 1.21613e+04 2.56361e+01 6.67582e+01 -9.14504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49487e+04 -1.50994e+04 -1.26277e+05 3.17368e+04 -9.45403e+04 Temperature Pressure (bar) Constr. rmsd 3.03578e+02 5.39084e+01 2.01034e-04 DD step 29085499 load imb.: force 17.7% Step Time Lambda 29085500 581710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27784e+03 1.23545e+04 3.96813e+01 5.88725e+01 -9.11270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45249e+04 -1.52864e+04 -1.25207e+05 3.12452e+04 -9.39622e+04 Temperature Pressure (bar) Constr. rmsd 2.98876e+02 -2.79662e+01 1.95421e-04 DD step 29085999 load imb.: force 18.2% Step Time Lambda 29086000 581720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17389e+03 1.19582e+04 2.83072e+01 6.06057e+01 -9.12071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41693e+04 -1.51036e+04 -1.25259e+05 3.11342e+04 -9.41248e+04 Temperature Pressure (bar) Constr. rmsd 2.97814e+02 1.87857e+01 1.98603e-04 DD step 29086499 load imb.: force 18.8% Step Time Lambda 29086500 581730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99388e+03 1.23223e+04 2.24293e+01 5.72555e+01 -9.12854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52250e+04 -1.53679e+04 -1.26482e+05 3.13000e+04 -9.51824e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 2.65264e-01 2.07572e-04 DD step 29086999 load imb.: force 18.5% Step Time Lambda 29087000 581740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94298e+03 1.22186e+04 1.58829e+01 6.07758e+01 -9.10114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53441e+04 -1.51991e+04 -1.26316e+05 3.16517e+04 -9.46646e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 2.43764e+01 2.00465e-04 DD step 29087499 load imb.: force 21.3% Step Time Lambda 29087500 581750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98029e+03 1.22943e+04 2.93281e+01 5.85341e+01 -9.07825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48555e+04 -1.52554e+04 -1.25531e+05 3.16788e+04 -9.38522e+04 Temperature Pressure (bar) Constr. rmsd 3.03024e+02 -4.70802e+01 2.04492e-04 DD step 29087999 load imb.: force 16.7% Step Time Lambda 29088000 581760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98500e+03 1.24305e+04 1.95041e+01 3.75483e+01 -9.04353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56923e+04 -1.52699e+04 -1.25925e+05 3.11063e+04 -9.48187e+04 Temperature Pressure (bar) Constr. rmsd 2.97547e+02 2.96752e+01 1.93697e-04 DD step 29088499 load imb.: force 17.2% Step Time Lambda 29088500 581770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10061e+03 1.22580e+04 2.42178e+01 5.08861e+01 -9.14390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47099e+04 -1.52321e+04 -1.25947e+05 3.15808e+04 -9.43665e+04 Temperature Pressure (bar) Constr. rmsd 3.02086e+02 1.21199e+02 2.08321e-04 DD step 29088999 load imb.: force 20.5% Step Time Lambda 29089000 581780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05581e+03 1.22160e+04 3.42036e+01 3.77902e+01 -9.08480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43854e+04 -1.51372e+04 -1.25027e+05 3.17714e+04 -9.32554e+04 Temperature Pressure (bar) Constr. rmsd 3.03909e+02 -5.87232e+01 1.92877e-04 DD step 29089499 load imb.: force 20.4% Step Time Lambda 29089500 581790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96305e+03 1.23665e+04 4.44234e+01 5.24532e+01 -9.14494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50842e+04 -1.52849e+04 -1.26392e+05 3.09872e+04 -9.54048e+04 Temperature Pressure (bar) Constr. rmsd 2.96408e+02 -6.89514e+01 1.87219e-04 DD step 29089999 load imb.: force 17.4% Step Time Lambda 29090000 581800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89444e+03 1.24648e+04 2.15450e+01 6.20738e+01 -9.14242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49633e+04 -1.53220e+04 -1.26267e+05 3.14474e+04 -9.48194e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 -3.74404e+01 1.97952e-04 DD step 29090499 load imb.: force 18.1% Step Time Lambda 29090500 581810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02144e+03 1.23010e+04 3.94759e+01 7.31015e+01 -9.15018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48506e+04 -1.52556e+04 -1.26173e+05 3.15399e+04 -9.46331e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 1.42859e+00 2.04559e-04 DD step 29090999 load imb.: force 17.7% Step Time Lambda 29091000 581820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95413e+03 1.25403e+04 3.66480e+01 4.81644e+01 -9.08538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52448e+04 -1.52570e+04 -1.25776e+05 3.13001e+04 -9.44763e+04 Temperature Pressure (bar) Constr. rmsd 2.99401e+02 1.16914e+01 1.97690e-04 DD step 29091499 load imb.: force 17.8% Step Time Lambda 29091500 581830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09846e+03 1.19105e+04 2.65511e+01 5.53820e+01 -9.08460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43118e+04 -1.50779e+04 -1.25145e+05 3.13662e+04 -9.37786e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 -1.59696e+01 1.86442e-04 DD step 29091999 load imb.: force 20.5% Step Time Lambda 29092000 581840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77740e+03 1.20980e+04 2.88684e+01 7.80887e+01 -9.16417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40763e+04 -1.50890e+04 -1.25825e+05 3.15166e+04 -9.43080e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 -4.35802e+01 1.96269e-04 DD step 29092499 load imb.: force 22.0% Step Time Lambda 29092500 581850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91304e+03 1.21384e+04 3.86294e+01 6.75190e+01 -9.11262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50479e+04 -1.52197e+04 -1.26236e+05 3.12052e+04 -9.50312e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 1.65430e+01 1.93664e-04 DD step 29092999 load imb.: force 17.5% Step Time Lambda 29093000 581860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11796e+03 1.22045e+04 3.20772e+01 8.33692e+01 -9.13487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53196e+04 -1.53174e+04 -1.26548e+05 3.13227e+04 -9.52250e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 9.93886e+00 1.84492e-04 DD step 29093499 load imb.: force 20.6% Step Time Lambda 29093500 581870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05217e+03 1.21209e+04 5.36627e+01 7.77672e+01 -9.07858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49805e+04 -1.51840e+04 -1.25646e+05 3.11114e+04 -9.45345e+04 Temperature Pressure (bar) Constr. rmsd 2.97595e+02 4.36378e+01 1.85652e-04 DD step 29093999 load imb.: force 18.3% Step Time Lambda 29094000 581880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23636e+03 1.21255e+04 2.65597e+01 5.52486e+01 -9.03377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48235e+04 -1.51726e+04 -1.24890e+05 3.13794e+04 -9.35108e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 2.16195e+01 2.08882e-04 DD step 29094499 load imb.: force 19.1% Step Time Lambda 29094500 581890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20353e+03 1.19243e+04 3.77820e+01 6.60118e+01 -9.09078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40314e+04 -1.50664e+04 -1.24774e+05 3.15730e+04 -9.32011e+04 Temperature Pressure (bar) Constr. rmsd 3.02011e+02 -6.79517e+01 1.94778e-04 DD step 29094999 load imb.: force 20.8% Step Time Lambda 29095000 581900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27286e+03 1.21913e+04 2.31044e+01 6.07973e+01 -9.12601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55343e+04 -1.54468e+04 -1.26693e+05 3.20017e+04 -9.46914e+04 Temperature Pressure (bar) Constr. rmsd 3.06112e+02 5.68306e+01 2.12719e-04 DD step 29095499 load imb.: force 17.7% Step Time Lambda 29095500 581910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09007e+03 1.24542e+04 3.91266e+01 6.55405e+01 -9.14269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53412e+04 -1.54875e+04 -1.26607e+05 3.14671e+04 -9.51396e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 3.49848e+01 2.02768e-04 DD step 29095999 load imb.: force 21.9% Step Time Lambda 29096000 581920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12195e+03 1.24016e+04 3.31430e+01 4.99427e+01 -9.11300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43629e+04 -1.52572e+04 -1.25143e+05 3.13961e+04 -9.37474e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 2.05685e+00 1.90296e-04 DD step 29096499 load imb.: force 19.3% Step Time Lambda 29096500 581930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88515e+03 1.22286e+04 3.18367e+01 5.49622e+01 -9.01974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53854e+04 -1.51562e+04 -1.25538e+05 3.14467e+04 -9.40918e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 4.16512e+01 1.98426e-04 DD step 29096999 load imb.: force 20.8% Step Time Lambda 29097000 581940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02200e+03 1.22415e+04 3.68975e+01 4.57071e+01 -9.14828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48665e+04 -1.52984e+04 -1.26302e+05 3.15063e+04 -9.47953e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 6.23856e+00 1.98914e-04 DD step 29097499 load imb.: force 21.2% Step Time Lambda 29097500 581950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09202e+03 1.22322e+04 2.27050e+01 9.35369e+01 -9.08778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47799e+04 -1.52931e+04 -1.25510e+05 3.11154e+04 -9.43949e+04 Temperature Pressure (bar) Constr. rmsd 2.97634e+02 -4.65603e+01 1.84743e-04 DD step 29097999 load imb.: force 17.5% Step Time Lambda 29098000 581960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14569e+03 1.21719e+04 2.33683e+01 7.13308e+01 -9.08912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42452e+04 -1.51241e+04 -1.24848e+05 3.15000e+04 -9.33482e+04 Temperature Pressure (bar) Constr. rmsd 3.01313e+02 -1.03855e+02 2.06736e-04 DD step 29098499 load imb.: force 18.9% Step Time Lambda 29098500 581970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05794e+03 1.24606e+04 3.20144e+01 6.32670e+01 -9.09356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56338e+04 -1.54032e+04 -1.26359e+05 3.16135e+04 -9.47453e+04 Temperature Pressure (bar) Constr. rmsd 3.02398e+02 4.11215e+01 2.12897e-04 DD step 29098999 load imb.: force 23.9% Step Time Lambda 29099000 581980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16794e+03 1.22059e+04 3.94565e+01 5.98660e+01 -9.09976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48830e+04 -1.52609e+04 -1.25668e+05 3.20769e+04 -9.35915e+04 Temperature Pressure (bar) Constr. rmsd 3.06831e+02 9.59152e+01 2.09969e-04 DD step 29099499 load imb.: force 18.6% Step Time Lambda 29099500 581990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09254e+03 1.21644e+04 2.09112e+01 5.60594e+01 -9.13943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40382e+04 -1.52331e+04 -1.25332e+05 3.14500e+04 -9.38818e+04 Temperature Pressure (bar) Constr. rmsd 3.00834e+02 -5.74941e+01 1.92695e-04 DD step 29099999 load imb.: force 17.6% Step Time Lambda 29100000 582000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94180e+03 1.21990e+04 2.77891e+01 6.43096e+01 -9.12899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45852e+04 -1.52622e+04 -1.25904e+05 3.13082e+04 -9.45962e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 -4.88567e+01 1.87804e-04 DD step 29100499 load imb.: force 22.2% Step Time Lambda 29100500 582010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10156e+03 1.20409e+04 2.68088e+01 5.13310e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45103e+04 -1.52228e+04 -1.25618e+05 3.11852e+04 -9.44326e+04 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 -7.25089e+00 1.94445e-04 DD step 29100999 load imb.: force 19.7% Step Time Lambda 29101000 582020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07153e+03 1.22960e+04 4.59667e+01 6.37723e+01 -9.11718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51964e+04 -1.52766e+04 -1.26168e+05 3.11880e+04 -9.49795e+04 Temperature Pressure (bar) Constr. rmsd 2.98329e+02 3.13040e+01 2.00828e-04 DD step 29101499 load imb.: force 18.0% Step Time Lambda 29101500 582030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15110e+03 1.22103e+04 3.41314e+01 5.50893e+01 -9.09720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47901e+04 -1.52853e+04 -1.25597e+05 3.10435e+04 -9.45533e+04 Temperature Pressure (bar) Constr. rmsd 2.96947e+02 4.08466e+00 2.03809e-04 DD step 29101999 load imb.: force 17.5% Step Time Lambda 29102000 582040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96991e+03 1.22049e+04 4.28973e+01 6.48151e+01 -9.14441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47037e+04 -1.52757e+04 -1.26141e+05 3.12184e+04 -9.49226e+04 Temperature Pressure (bar) Constr. rmsd 2.98619e+02 -4.96103e+01 1.92171e-04 DD step 29102499 load imb.: force 18.4% Step Time Lambda 29102500 582050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12028e+03 1.20706e+04 4.71635e+01 5.60010e+01 -9.12538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46067e+04 -1.51460e+04 -1.25712e+05 3.15610e+04 -9.41514e+04 Temperature Pressure (bar) Constr. rmsd 3.01897e+02 4.76953e+01 1.97714e-04 DD step 29102999 load imb.: force 22.0% Step Time Lambda 29103000 582060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08355e+03 1.24158e+04 2.65314e+01 6.46230e+01 -9.13611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43572e+04 -1.53475e+04 -1.25475e+05 3.12575e+04 -9.42178e+04 Temperature Pressure (bar) Constr. rmsd 2.98994e+02 -1.52250e+02 1.97596e-04 DD step 29103499 load imb.: force 20.5% Step Time Lambda 29103500 582070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06478e+03 1.25212e+04 3.56419e+01 9.82430e+01 -9.12169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49261e+04 -1.52723e+04 -1.25696e+05 3.07697e+04 -9.49258e+04 Temperature Pressure (bar) Constr. rmsd 2.94327e+02 -4.42186e+01 1.94123e-04 DD step 29103999 load imb.: force 17.2% Step Time Lambda 29104000 582080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05712e+03 1.22355e+04 4.04082e+01 6.38324e+01 -9.11608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46124e+04 -1.52306e+04 -1.25607e+05 3.11710e+04 -9.44358e+04 Temperature Pressure (bar) Constr. rmsd 2.98166e+02 -6.23038e+00 1.91470e-04 DD step 29104499 load imb.: force 18.5% Step Time Lambda 29104500 582090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07852e+03 1.23424e+04 3.38406e+01 4.46294e+01 -9.11389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43238e+04 -1.53328e+04 -1.25296e+05 3.13344e+04 -9.39617e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 -3.76309e+01 1.92788e-04 DD step 29104999 load imb.: force 20.2% Step Time Lambda 29105000 582100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01893e+03 1.22611e+04 2.63003e+01 7.43094e+01 -9.08447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47182e+04 -1.51625e+04 -1.25345e+05 3.15486e+04 -9.37961e+04 Temperature Pressure (bar) Constr. rmsd 3.01778e+02 4.03804e+01 1.98228e-04 DD step 29105499 load imb.: force 17.2% Step Time Lambda 29105500 582110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29098e+03 1.23862e+04 3.71013e+01 5.25740e+01 -9.11259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48047e+04 -1.54869e+04 -1.25651e+05 3.17912e+04 -9.38594e+04 Temperature Pressure (bar) Constr. rmsd 3.04099e+02 9.06083e+01 1.87432e-04 DD step 29105999 load imb.: force 18.0% Step Time Lambda 29106000 582120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27959e+03 1.21990e+04 3.17918e+01 6.58229e+01 -9.12830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47190e+04 -1.53014e+04 -1.25727e+05 3.14536e+04 -9.42736e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 -3.55389e+01 2.02607e-04 DD step 29106499 load imb.: force 18.8% Step Time Lambda 29106500 582130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02723e+03 1.19971e+04 2.07189e+01 4.80973e+01 -9.11008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48645e+04 -1.51517e+04 -1.26024e+05 3.13554e+04 -9.46684e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 -3.55246e+01 1.96786e-04 DD step 29106999 load imb.: force 20.2% Step Time Lambda 29107000 582140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13265e+03 1.22347e+04 3.54493e+01 6.59921e+01 -9.09308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47441e+04 -1.52683e+04 -1.25474e+05 3.10974e+04 -9.43771e+04 Temperature Pressure (bar) Constr. rmsd 2.97462e+02 2.78753e+01 1.93299e-04 DD step 29107499 load imb.: force 16.9% Step Time Lambda 29107500 582150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12636e+03 1.22393e+04 2.38744e+01 6.42125e+01 -9.07019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50056e+04 -1.50791e+04 -1.25333e+05 3.14701e+04 -9.38627e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 4.66865e+01 2.09452e-04 DD step 29107999 load imb.: force 17.4% Step Time Lambda 29108000 582160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01461e+03 1.22762e+04 2.58213e+01 7.79783e+01 -9.12920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48571e+04 -1.51676e+04 -1.25922e+05 3.14405e+04 -9.44816e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 -1.07296e+02 1.93766e-04 DD step 29108499 load imb.: force 16.3% Step Time Lambda 29108500 582170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19219e+03 1.21176e+04 3.25881e+01 7.27468e+01 -9.14330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48032e+04 -1.51969e+04 -1.26018e+05 3.08436e+04 -9.51744e+04 Temperature Pressure (bar) Constr. rmsd 2.95034e+02 -1.38283e+01 1.83005e-04 DD step 29108999 load imb.: force 19.9% Step Time Lambda 29109000 582180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72376e+03 1.24614e+04 3.88231e+01 8.01518e+01 -9.14784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51694e+04 -1.52406e+04 -1.26584e+05 3.14644e+04 -9.51199e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 1.98151e+01 1.92485e-04 DD step 29109499 load imb.: force 18.4% Step Time Lambda 29109500 582190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85310e+03 1.22128e+04 1.79561e+01 5.12462e+01 -9.11132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50233e+04 -1.50913e+04 -1.26093e+05 3.16100e+04 -9.44829e+04 Temperature Pressure (bar) Constr. rmsd 3.02365e+02 3.49624e+00 2.03696e-04 DD step 29109999 load imb.: force 19.2% Step Time Lambda 29110000 582200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85870e+03 1.22646e+04 2.54199e+01 5.48302e+01 -9.13434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50851e+04 -1.52637e+04 -1.26489e+05 3.15617e+04 -9.49269e+04 Temperature Pressure (bar) Constr. rmsd 3.01903e+02 2.28187e+01 2.10960e-04 DD step 29110499 load imb.: force 18.6% Step Time Lambda 29110500 582210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94648e+03 1.21533e+04 2.41820e+01 5.60212e+01 -9.08366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46523e+04 -1.51065e+04 -1.25416e+05 3.16878e+04 -9.37278e+04 Temperature Pressure (bar) Constr. rmsd 3.03109e+02 -6.04819e+01 1.88895e-04 DD step 29110999 load imb.: force 21.0% Step Time Lambda 29111000 582220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00805e+03 1.20961e+04 3.76455e+01 6.37761e+01 -9.14873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45550e+04 -1.53083e+04 -1.26145e+05 3.12532e+04 -9.48919e+04 Temperature Pressure (bar) Constr. rmsd 2.98952e+02 4.62429e+01 1.97787e-04 DD step 29111499 load imb.: force 26.1% Step Time Lambda 29111500 582230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99399e+03 1.20960e+04 2.37015e+01 8.59463e+01 -9.12532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40251e+04 -1.50947e+04 -1.25173e+05 3.14539e+04 -9.37195e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 -6.96638e+01 1.96736e-04 DD step 29111999 load imb.: force 19.6% Step Time Lambda 29112000 582240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22831e+03 1.24212e+04 3.24530e+01 6.26067e+01 -9.15313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52949e+04 -1.53622e+04 -1.26444e+05 3.14729e+04 -9.49710e+04 Temperature Pressure (bar) Constr. rmsd 3.01054e+02 -1.59831e+01 1.90096e-04 DD step 29112499 load imb.: force 18.1% Step Time Lambda 29112500 582250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07103e+03 1.22327e+04 2.86491e+01 4.41171e+01 -9.09534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45163e+04 -1.52178e+04 -1.25311e+05 3.10239e+04 -9.42871e+04 Temperature Pressure (bar) Constr. rmsd 2.96758e+02 -8.43818e+01 1.84749e-04 DD step 29112999 load imb.: force 19.2% Step Time Lambda 29113000 582260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18750e+03 1.23623e+04 2.23489e+01 5.25794e+01 -9.12162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49941e+04 -1.52811e+04 -1.25867e+05 3.14004e+04 -9.44663e+04 Temperature Pressure (bar) Constr. rmsd 3.00360e+02 2.69949e+01 2.01951e-04 DD step 29113499 load imb.: force 17.9% Step Time Lambda 29113500 582270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96728e+03 1.23841e+04 3.67213e+01 6.41124e+01 -9.11711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47699e+04 -1.52828e+04 -1.25772e+05 3.12455e+04 -9.45261e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 2.56056e+01 2.03401e-04 DD step 29113999 load imb.: force 18.8% Step Time Lambda 29114000 582280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25981e+03 1.24130e+04 3.46873e+01 7.16784e+01 -9.13925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48843e+04 -1.54110e+04 -1.25909e+05 3.16898e+04 -9.42188e+04 Temperature Pressure (bar) Constr. rmsd 3.03128e+02 9.75814e+00 2.03068e-04 DD step 29114499 load imb.: force 21.5% Step Time Lambda 29114500 582290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02469e+03 1.22272e+04 4.04444e+01 7.14247e+01 -9.08117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49853e+04 -1.51842e+04 -1.25617e+05 3.15079e+04 -9.41095e+04 Temperature Pressure (bar) Constr. rmsd 3.01389e+02 -1.63160e+01 1.90892e-04 DD step 29114999 load imb.: force 21.0% Step Time Lambda 29115000 582300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01951e+03 1.23297e+04 3.45305e+01 6.97043e+01 -9.09941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47425e+04 -1.52388e+04 -1.25522e+05 3.12355e+04 -9.42865e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 -3.55673e+01 1.97414e-04 DD step 29115499 load imb.: force 19.0% Step Time Lambda 29115500 582310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25389e+03 1.24617e+04 1.82782e+01 8.01751e+01 -9.05452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47153e+04 -1.53608e+04 -1.24807e+05 3.20478e+04 -9.27594e+04 Temperature Pressure (bar) Constr. rmsd 3.06553e+02 5.62031e+01 2.06364e-04 DD step 29115999 load imb.: force 19.2% Step Time Lambda 29116000 582320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20487e+03 1.24885e+04 2.02547e+01 6.59197e+01 -9.10662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52140e+04 -1.53857e+04 -1.25886e+05 3.11795e+04 -9.47069e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 4.41959e+01 1.97354e-04 DD step 29116499 load imb.: force 17.7% Step Time Lambda 29116500 582330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00433e+03 1.24465e+04 5.10538e+01 5.83871e+01 -9.08231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45383e+04 -1.52506e+04 -1.25052e+05 3.11462e+04 -9.39055e+04 Temperature Pressure (bar) Constr. rmsd 2.97928e+02 -5.26732e+00 1.88951e-04 DD step 29116999 load imb.: force 20.8% Step Time Lambda 29117000 582340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14431e+03 1.24010e+04 2.96355e+01 5.11732e+01 -9.09090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47602e+04 -1.52276e+04 -1.25271e+05 3.14664e+04 -9.38043e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 8.05919e+01 1.99329e-04 DD step 29117499 load imb.: force 22.1% Step Time Lambda 29117500 582350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01121e+03 1.22906e+04 3.08562e+01 6.78676e+01 -9.03303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48398e+04 -1.53789e+04 -1.25148e+05 3.16414e+04 -9.35071e+04 Temperature Pressure (bar) Constr. rmsd 3.02665e+02 4.14127e+01 2.06521e-04 DD step 29117999 load imb.: force 19.1% Step Time Lambda 29118000 582360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18589e+03 1.23993e+04 3.67661e+01 5.05544e+01 -9.12096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50620e+04 -1.53801e+04 -1.25979e+05 3.11660e+04 -9.48132e+04 Temperature Pressure (bar) Constr. rmsd 2.98118e+02 1.42495e+01 1.97449e-04 DD step 29118499 load imb.: force 19.8% Step Time Lambda 29118500 582370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00424e+03 1.22599e+04 2.79110e+01 5.11178e+01 -9.12091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50323e+04 -1.50996e+04 -1.25998e+05 3.10957e+04 -9.49022e+04 Temperature Pressure (bar) Constr. rmsd 2.97445e+02 9.43921e+00 1.92814e-04 DD step 29118999 load imb.: force 21.9% Step Time Lambda 29119000 582380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99138e+03 1.23865e+04 2.70380e+01 5.85301e+01 -9.12407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51837e+04 -1.52874e+04 -1.26248e+05 3.16978e+04 -9.45506e+04 Temperature Pressure (bar) Constr. rmsd 3.03205e+02 -8.92815e+01 2.07471e-04 DD step 29119499 load imb.: force 20.3% Step Time Lambda 29119500 582390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00188e+03 1.23260e+04 3.34024e+01 4.56248e+01 -9.11038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45756e+04 -1.52102e+04 -1.25483e+05 3.14404e+04 -9.40423e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 6.57407e+01 1.99361e-04 DD step 29119999 load imb.: force 17.7% Step Time Lambda 29120000 582400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43470e+03 1.21541e+04 4.05634e+01 4.50421e+01 -9.13457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47300e+04 -1.51897e+04 -1.25591e+05 3.13881e+04 -9.42030e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -2.87965e+01 2.11783e-04 DD step 29120499 load imb.: force 21.5% Step Time Lambda 29120500 582410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07195e+03 1.21550e+04 3.20753e+01 7.91866e+01 -9.06688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42782e+04 -1.51955e+04 -1.24804e+05 3.16097e+04 -9.31946e+04 Temperature Pressure (bar) Constr. rmsd 3.02362e+02 -2.53997e+01 1.96666e-04 DD step 29120999 load imb.: force 18.3% Step Time Lambda 29121000 582420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83277e+03 1.22992e+04 4.60681e+01 5.53022e+01 -9.08891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42374e+04 -1.51183e+04 -1.25011e+05 3.15891e+04 -9.34224e+04 Temperature Pressure (bar) Constr. rmsd 3.02165e+02 1.05967e+01 1.88852e-04 DD step 29121499 load imb.: force 23.3% Step Time Lambda 29121500 582430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28630e+03 1.20520e+04 4.70953e+01 6.15438e+01 -9.13531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46396e+04 -1.52639e+04 -1.25810e+05 3.18857e+04 -9.39239e+04 Temperature Pressure (bar) Constr. rmsd 3.05002e+02 -6.40662e+01 2.01219e-04 DD step 29121999 load imb.: force 19.4% Step Time Lambda 29122000 582440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11143e+03 1.22367e+04 3.07372e+01 4.43012e+01 -9.17437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45491e+04 -1.51597e+04 -1.26029e+05 3.16495e+04 -9.43798e+04 Temperature Pressure (bar) Constr. rmsd 3.02743e+02 2.06312e+00 1.90295e-04 DD step 29122499 load imb.: force 21.4% Step Time Lambda 29122500 582450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15117e+03 1.21747e+04 3.64195e+01 5.83361e+01 -9.18929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43943e+04 -1.52019e+04 -1.26068e+05 3.15580e+04 -9.45105e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 5.16694e+01 1.96314e-04 DD step 29122999 load imb.: force 19.3% Step Time Lambda 29123000 582460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22721e+03 1.24380e+04 2.62127e+01 5.68600e+01 -9.10784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50696e+04 -1.53705e+04 -1.25770e+05 3.12566e+04 -9.45135e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 1.21914e+01 1.98310e-04 DD step 29123499 load imb.: force 19.0% Step Time Lambda 29123500 582470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02210e+03 1.22183e+04 2.65535e+01 8.58543e+01 -9.05008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47721e+04 -1.51873e+04 -1.25107e+05 3.13536e+04 -9.37538e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 -1.60072e+01 1.88986e-04 DD step 29123999 load imb.: force 18.5% Step Time Lambda 29124000 582480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98760e+03 1.20657e+04 2.71381e+01 5.63614e+01 -9.09576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49824e+04 -1.52147e+04 -1.26018e+05 3.13410e+04 -9.46769e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 -6.75635e+01 1.98521e-04 DD step 29124499 load imb.: force 16.8% Step Time Lambda 29124500 582490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17497e+03 1.22304e+04 1.94779e+01 4.74783e+01 -9.10932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45350e+04 -1.50735e+04 -1.25229e+05 3.15810e+04 -9.36484e+04 Temperature Pressure (bar) Constr. rmsd 3.02087e+02 2.49768e+01 1.98476e-04 DD step 29124999 load imb.: force 18.0% Step Time Lambda 29125000 582500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12334e+03 1.21110e+04 2.99055e+01 5.37815e+01 -9.09584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42631e+04 -1.52598e+04 -1.25163e+05 3.16727e+04 -9.34905e+04 Temperature Pressure (bar) Constr. rmsd 3.02965e+02 9.58316e+00 1.88760e-04 DD step 29125499 load imb.: force 19.0% Step Time Lambda 29125500 582510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94095e+03 1.25182e+04 1.66533e+01 6.94529e+01 -9.08986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51161e+04 -1.53283e+04 -1.25798e+05 3.13168e+04 -9.44808e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 1.00019e+00 1.96430e-04 DD step 29125999 load imb.: force 21.6% Step Time Lambda 29126000 582520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81890e+03 1.22015e+04 4.28515e+01 6.13485e+01 -9.11496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46757e+04 -1.50638e+04 -1.25765e+05 3.10013e+04 -9.47632e+04 Temperature Pressure (bar) Constr. rmsd 2.96543e+02 3.84385e+01 1.86889e-04 DD step 29126499 load imb.: force 16.9% Step Time Lambda 29126500 582530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93884e+03 1.22641e+04 2.44072e+01 4.37876e+01 -9.11416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46210e+04 -1.51647e+04 -1.25656e+05 3.12956e+04 -9.43606e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 -4.17610e+01 2.06814e-04 DD step 29126999 load imb.: force 18.2% Step Time Lambda 29127000 582540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05196e+03 1.23720e+04 3.02344e+01 7.15379e+01 -9.08673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45920e+04 -1.52412e+04 -1.25175e+05 3.19697e+04 -9.32050e+04 Temperature Pressure (bar) Constr. rmsd 3.05806e+02 4.44188e+01 2.08940e-04 DD step 29127499 load imb.: force 24.3% Step Time Lambda 29127500 582550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81925e+03 1.22601e+04 3.38326e+01 5.38022e+01 -9.12415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45846e+04 -1.50647e+04 -1.25724e+05 3.12776e+04 -9.44462e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 2.28809e+01 1.89927e-04 DD step 29127999 load imb.: force 20.4% Step Time Lambda 29128000 582560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98220e+03 1.23409e+04 4.58833e+01 6.00903e+01 -9.07444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53624e+04 -1.53081e+04 -1.25986e+05 3.11839e+04 -9.48019e+04 Temperature Pressure (bar) Constr. rmsd 2.98289e+02 -2.35093e+01 1.94863e-04 DD step 29128499 load imb.: force 19.4% Step Time Lambda 29128500 582570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23034e+03 1.23750e+04 2.65777e+01 5.68190e+01 -9.07675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50903e+04 -1.53184e+04 -1.25487e+05 3.15875e+04 -9.38999e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 2.30607e+01 1.97846e-04 DD step 29128999 load imb.: force 16.5% Step Time Lambda 29129000 582580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05622e+03 1.20199e+04 2.70343e+01 5.56960e+01 -9.08225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41510e+04 -1.49960e+04 -1.24811e+05 3.21235e+04 -9.26871e+04 Temperature Pressure (bar) Constr. rmsd 3.07277e+02 9.73234e-01 2.02580e-04 DD step 29129499 load imb.: force 22.9% Step Time Lambda 29129500 582590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85866e+03 1.21461e+04 2.95242e+01 4.70374e+01 -9.12588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42290e+04 -1.50872e+04 -1.25494e+05 3.17102e+04 -9.37835e+04 Temperature Pressure (bar) Constr. rmsd 3.03324e+02 4.44380e+01 2.05906e-04 DD step 29129999 load imb.: force 18.8% Step Time Lambda 29130000 582600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11010e+03 1.22087e+04 2.95448e+01 5.25851e+01 -9.09027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49222e+04 -1.53622e+04 -1.25786e+05 3.11754e+04 -9.46107e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 7.75367e+01 1.84487e-04 DD step 29130499 load imb.: force 17.8% Step Time Lambda 29130500 582610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07932e+03 1.20725e+04 2.76734e+01 6.66881e+01 -9.12432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45416e+04 -1.52655e+04 -1.25804e+05 3.17118e+04 -9.40924e+04 Temperature Pressure (bar) Constr. rmsd 3.03338e+02 1.27967e+02 1.99683e-04 DD step 29130999 load imb.: force 20.3% Step Time Lambda 29131000 582620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93781e+03 1.22210e+04 2.73612e+01 3.74756e+01 -9.15270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45774e+04 -1.52085e+04 -1.26089e+05 3.10130e+04 -9.50762e+04 Temperature Pressure (bar) Constr. rmsd 2.96654e+02 2.21630e+01 1.88131e-04 DD step 29131499 load imb.: force 23.0% Step Time Lambda 29131500 582630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19608e+03 1.21466e+04 3.39077e+01 4.44608e+01 -9.11206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47939e+04 -1.54110e+04 -1.25905e+05 3.14453e+04 -9.44592e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 -6.61455e+01 1.94036e-04 DD step 29131999 load imb.: force 19.3% Step Time Lambda 29132000 582640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02216e+03 1.23833e+04 1.89107e+01 6.16306e+01 -9.15830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54309e+04 -1.53537e+04 -1.26882e+05 3.10870e+04 -9.57946e+04 Temperature Pressure (bar) Constr. rmsd 2.97363e+02 6.43309e+01 2.06001e-04 DD step 29132499 load imb.: force 18.3% Step Time Lambda 29132500 582650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95734e+03 1.23751e+04 2.24760e+01 5.19765e+01 -9.13804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45833e+04 -1.51517e+04 -1.25709e+05 3.12195e+04 -9.44891e+04 Temperature Pressure (bar) Constr. rmsd 2.98630e+02 4.47768e-01 1.99951e-04 DD step 29132999 load imb.: force 21.0% Step Time Lambda 29133000 582660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99643e+03 1.23070e+04 1.98956e+01 6.62529e+01 -9.04220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51317e+04 -1.52939e+04 -1.25458e+05 3.19859e+04 -9.34721e+04 Temperature Pressure (bar) Constr. rmsd 3.05961e+02 -1.01498e+02 2.03238e-04 DD step 29133499 load imb.: force 18.3% Step Time Lambda 29133500 582670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94909e+03 1.24401e+04 3.30653e+01 6.45206e+01 -9.10576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52367e+04 -1.51912e+04 -1.25999e+05 3.13396e+04 -9.46591e+04 Temperature Pressure (bar) Constr. rmsd 2.99779e+02 8.08174e+01 1.94347e-04 DD step 29133999 load imb.: force 19.5% Step Time Lambda 29134000 582680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90365e+03 1.21505e+04 2.63915e+01 5.99403e+01 -9.06900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47261e+04 -1.50998e+04 -1.25375e+05 3.12541e+04 -9.41213e+04 Temperature Pressure (bar) Constr. rmsd 2.98961e+02 7.98635e+01 1.83743e-04 DD step 29134499 load imb.: force 17.9% Step Time Lambda 29134500 582690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31747e+03 1.23477e+04 3.42758e+01 7.55994e+01 -9.09743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51673e+04 -1.53817e+04 -1.25748e+05 3.16466e+04 -9.41017e+04 Temperature Pressure (bar) Constr. rmsd 3.02715e+02 1.43540e+02 1.92874e-04 DD step 29134999 load imb.: force 20.1% Step Time Lambda 29135000 582700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07981e+03 1.23372e+04 2.44298e+01 6.12735e+01 -9.13143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49035e+04 -1.52651e+04 -1.25980e+05 3.15249e+04 -9.44554e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 8.57902e+01 1.95315e-04 DD step 29135499 load imb.: force 15.8% Step Time Lambda 29135500 582710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28155e+03 1.24427e+04 4.68035e+01 6.48193e+01 -9.13529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45560e+04 -1.52269e+04 -1.25300e+05 3.10492e+04 -9.42507e+04 Temperature Pressure (bar) Constr. rmsd 2.97001e+02 4.03747e+01 1.92285e-04 DD step 29135999 load imb.: force 22.0% Step Time Lambda 29136000 582720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92076e+03 1.22754e+04 2.15833e+01 5.67059e+01 -9.02377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51314e+04 -1.53483e+04 -1.25443e+05 3.17175e+04 -9.37255e+04 Temperature Pressure (bar) Constr. rmsd 3.03393e+02 5.53654e+01 1.87261e-04 DD step 29136499 load imb.: force 17.8% Step Time Lambda 29136500 582730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19724e+03 1.23234e+04 2.97067e+01 8.02998e+01 -9.08818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53837e+04 -1.52955e+04 -1.25930e+05 3.13290e+04 -9.46013e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 1.66738e+01 1.93406e-04 DD step 29136999 load imb.: force 16.9% Step Time Lambda 29137000 582740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25253e+03 1.23676e+04 2.98363e+01 9.18194e+01 -9.08869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43195e+04 -1.52786e+04 -1.24743e+05 3.11560e+04 -9.35871e+04 Temperature Pressure (bar) Constr. rmsd 2.98023e+02 -1.14646e+01 1.90075e-04 DD step 29137499 load imb.: force 17.8% Step Time Lambda 29137500 582750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21610e+03 1.23996e+04 2.11837e+01 7.38271e+01 -9.11651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47991e+04 -1.53230e+04 -1.25577e+05 3.14148e+04 -9.41618e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 3.16587e+00 1.94359e-04 DD step 29137999 load imb.: force 20.2% Step Time Lambda 29138000 582760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11392e+03 1.21300e+04 2.66861e+01 4.30354e+01 -9.10240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44603e+04 -1.52268e+04 -1.25397e+05 3.14069e+04 -9.39906e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 -2.47964e+01 1.92089e-04 DD step 29138499 load imb.: force 21.7% Step Time Lambda 29138500 582770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10357e+03 1.20372e+04 2.62734e+01 6.74337e+01 -9.06434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43181e+04 -1.52014e+04 -1.24928e+05 3.10689e+04 -9.38595e+04 Temperature Pressure (bar) Constr. rmsd 2.97190e+02 -1.37291e+01 1.94196e-04 DD step 29138999 load imb.: force 19.0% Step Time Lambda 29139000 582780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96941e+03 1.23710e+04 3.80644e+01 8.51757e+01 -9.11597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49710e+04 -1.52915e+04 -1.25959e+05 3.13576e+04 -9.46010e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 2.57772e+01 2.00870e-04 DD step 29139499 load imb.: force 20.4% Step Time Lambda 29139500 582790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85258e+03 1.20491e+04 1.89864e+01 4.51410e+01 -9.12172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48930e+04 -1.50528e+04 -1.26197e+05 3.14477e+04 -9.47495e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 9.51727e+00 1.86636e-04 DD step 29139999 load imb.: force 18.7% Step Time Lambda 29140000 582800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98394e+03 1.21536e+04 6.51129e+01 6.71650e+01 -9.08395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50897e+04 -1.51195e+04 -1.25779e+05 3.11749e+04 -9.46039e+04 Temperature Pressure (bar) Constr. rmsd 2.98203e+02 3.21878e+00 1.88237e-04 DD step 29140499 load imb.: force 19.8% Step Time Lambda 29140500 582810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04901e+03 1.25262e+04 2.30419e+01 6.36646e+01 -9.04757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54287e+04 -1.52775e+04 -1.25520e+05 3.13912e+04 -9.41288e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 1.00678e+01 1.91250e-04 DD step 29140999 load imb.: force 19.4% Step Time Lambda 29141000 582820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02741e+03 1.23539e+04 1.54588e+01 6.97888e+01 -9.11702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48419e+04 -1.52096e+04 -1.25755e+05 3.10354e+04 -9.47198e+04 Temperature Pressure (bar) Constr. rmsd 2.96869e+02 3.80835e+01 1.95242e-04 DD step 29141499 load imb.: force 17.9% Step Time Lambda 29141500 582830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02174e+03 1.22300e+04 2.27709e+01 7.68760e+01 -9.10684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49053e+04 -1.53047e+04 -1.25927e+05 3.09352e+04 -9.49919e+04 Temperature Pressure (bar) Constr. rmsd 2.95910e+02 -3.15471e+00 1.94495e-04 DD step 29141999 load imb.: force 17.1% Step Time Lambda 29142000 582840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06749e+03 1.22850e+04 1.90410e+01 5.69413e+01 -9.13270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48681e+04 -1.52469e+04 -1.26013e+05 3.13691e+04 -9.46444e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 -2.36528e+01 1.95106e-04 DD step 29142499 load imb.: force 21.6% Step Time Lambda 29142500 582850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03662e+03 1.22498e+04 1.75181e+01 4.23259e+01 -9.11854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51029e+04 -1.52404e+04 -1.26182e+05 3.18826e+04 -9.42998e+04 Temperature Pressure (bar) Constr. rmsd 3.04973e+02 2.16645e+01 2.23122e-04 DD step 29142999 load imb.: force 23.3% Step Time Lambda 29143000 582860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09679e+03 1.22697e+04 3.70352e+01 4.18518e+01 -9.12029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52790e+04 -1.52430e+04 -1.26280e+05 3.11887e+04 -9.50909e+04 Temperature Pressure (bar) Constr. rmsd 2.98335e+02 -7.58713e+00 2.03659e-04 DD step 29143499 load imb.: force 18.8% Step Time Lambda 29143500 582870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87985e+03 1.23884e+04 2.66914e+01 9.12191e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52012e+04 -1.51604e+04 -1.26194e+05 3.16814e+04 -9.45129e+04 Temperature Pressure (bar) Constr. rmsd 3.03048e+02 3.84089e+01 1.98822e-04 DD step 29143999 load imb.: force 21.4% Step Time Lambda 29144000 582880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98698e+03 1.25114e+04 2.92505e+01 6.49156e+01 -9.02390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54980e+04 -1.51957e+04 -1.25340e+05 3.14851e+04 -9.38551e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 5.20860e+00 1.98363e-04 DD step 29144499 load imb.: force 20.1% Step Time Lambda 29144500 582890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98901e+03 1.21801e+04 2.82184e+01 6.44691e+01 -9.08034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49311e+04 -1.52158e+04 -1.25689e+05 3.15986e+04 -9.40899e+04 Temperature Pressure (bar) Constr. rmsd 3.02256e+02 8.08266e+01 1.90046e-04 DD step 29144999 load imb.: force 18.9% Step Time Lambda 29145000 582900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14804e+03 1.23129e+04 2.64292e+01 4.77247e+01 -9.10733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38941e+04 -1.51850e+04 -1.24617e+05 3.11767e+04 -9.34405e+04 Temperature Pressure (bar) Constr. rmsd 2.98221e+02 -6.67571e+01 1.91239e-04 DD step 29145499 load imb.: force 19.0% Step Time Lambda 29145500 582910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21026e+03 1.21423e+04 3.23515e+01 4.23669e+01 -9.06193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46253e+04 -1.51650e+04 -1.24982e+05 3.13769e+04 -9.36054e+04 Temperature Pressure (bar) Constr. rmsd 3.00135e+02 -4.39398e+01 1.95797e-04 DD step 29145999 load imb.: force 19.7% Step Time Lambda 29146000 582920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03337e+03 1.23576e+04 4.65601e+01 5.47634e+01 -9.10922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52029e+04 -1.52536e+04 -1.26056e+05 3.14543e+04 -9.46020e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 5.43781e+01 1.91601e-04 DD step 29146499 load imb.: force 19.3% Step Time Lambda 29146500 582930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02122e+03 1.24310e+04 3.91532e+01 6.65938e+01 -9.09947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48321e+04 -1.52801e+04 -1.25549e+05 3.16513e+04 -9.38977e+04 Temperature Pressure (bar) Constr. rmsd 3.02760e+02 -4.60635e+01 1.98411e-04 DD step 29146999 load imb.: force 18.1% Step Time Lambda 29147000 582940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05598e+03 1.23245e+04 2.25054e+01 8.13363e+01 -9.02510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53999e+04 -1.53723e+04 -1.25539e+05 3.14855e+04 -9.40533e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 -5.95139e+01 1.98018e-04 DD step 29147499 load imb.: force 18.8% Step Time Lambda 29147500 582950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19709e+03 1.24338e+04 3.33998e+01 6.52400e+01 -9.12034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53079e+04 -1.54263e+04 -1.26208e+05 3.12927e+04 -9.49154e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 1.92977e+01 1.97041e-04 DD step 29147999 load imb.: force 18.5% Step Time Lambda 29148000 582960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18790e+03 1.23505e+04 2.66221e+01 6.34992e+01 -9.09348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50760e+04 -1.54232e+04 -1.25805e+05 3.13744e+04 -9.44311e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 -3.31999e+01 1.98144e-04 DD step 29148499 load imb.: force 19.7% Step Time Lambda 29148500 582970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33562e+03 1.20478e+04 5.56362e+01 5.59928e+01 -9.07385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48085e+04 -1.52836e+04 -1.25335e+05 3.16150e+04 -9.37205e+04 Temperature Pressure (bar) Constr. rmsd 3.02413e+02 3.76730e+01 1.98028e-04 DD step 29148999 load imb.: force 19.7% Step Time Lambda 29149000 582980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04955e+03 1.23928e+04 3.22028e+01 6.45075e+01 -9.16668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48446e+04 -1.53504e+04 -1.26323e+05 3.14693e+04 -9.48534e+04 Temperature Pressure (bar) Constr. rmsd 3.01019e+02 2.39696e+01 1.93235e-04 DD step 29149499 load imb.: force 16.3% Step Time Lambda 29149500 582990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12409e+03 1.22059e+04 2.32496e+01 8.03698e+01 -9.14262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51991e+04 -1.53165e+04 -1.26508e+05 3.15563e+04 -9.49520e+04 Temperature Pressure (bar) Constr. rmsd 3.01851e+02 2.81597e+01 1.99627e-04 DD step 29149999 load imb.: force 21.1% Step Time Lambda 29150000 583000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15907e+03 1.23110e+04 2.26010e+01 6.80811e+01 -9.13049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48301e+04 -1.54387e+04 -1.26013e+05 3.15996e+04 -9.44134e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 6.76567e+01 1.95565e-04 DD step 29150499 load imb.: force 19.5% Step Time Lambda 29150500 583010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87388e+03 1.24344e+04 2.41818e+01 6.57958e+01 -9.08548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56698e+04 -1.52990e+04 -1.26425e+05 3.11298e+04 -9.52955e+04 Temperature Pressure (bar) Constr. rmsd 2.97772e+02 9.26344e+01 1.93351e-04 DD step 29150999 load imb.: force 23.5% Step Time Lambda 29151000 583020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90228e+03 1.22759e+04 3.79967e+01 8.20067e+01 -9.13538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43909e+04 -1.52386e+04 -1.25685e+05 3.14594e+04 -9.42257e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 3.79653e+01 1.98645e-04 DD step 29151499 load imb.: force 21.4% Step Time Lambda 29151500 583030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01724e+03 1.20528e+04 2.57434e+01 5.43979e+01 -9.09078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46367e+04 -1.52335e+04 -1.25628e+05 3.10490e+04 -9.45788e+04 Temperature Pressure (bar) Constr. rmsd 2.96999e+02 -4.25150e+01 2.06600e-04 DD step 29151999 load imb.: force 20.5% Step Time Lambda 29152000 583040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07780e+03 1.24797e+04 3.38602e+01 5.97753e+01 -9.09590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48458e+04 -1.54997e+04 -1.25653e+05 3.15525e+04 -9.41008e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 2.39005e+01 1.99266e-04 DD step 29152499 load imb.: force 20.9% Step Time Lambda 29152500 583050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11792e+03 1.22650e+04 2.65977e+01 4.68565e+01 -9.16865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46679e+04 -1.50862e+04 -1.25984e+05 3.10137e+04 -9.49705e+04 Temperature Pressure (bar) Constr. rmsd 2.96661e+02 7.14450e+01 1.93957e-04 DD step 29152999 load imb.: force 19.4% Step Time Lambda 29153000 583060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07197e+03 1.21183e+04 3.29335e+01 9.97188e+01 -9.09027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49850e+04 -1.53130e+04 -1.25878e+05 3.13616e+04 -9.45162e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 8.13852e+01 1.97957e-04 DD step 29153499 load imb.: force 22.1% Step Time Lambda 29153500 583070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27685e+03 1.22662e+04 3.89576e+01 4.09534e+01 -9.08663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50355e+04 -1.52598e+04 -1.25539e+05 3.11848e+04 -9.43538e+04 Temperature Pressure (bar) Constr. rmsd 2.98298e+02 1.36247e+01 1.98878e-04 DD step 29153999 load imb.: force 18.2% Step Time Lambda 29154000 583080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20354e+03 1.24789e+04 4.03834e+01 8.16565e+01 -9.16421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51694e+04 -1.54360e+04 -1.26443e+05 3.15516e+04 -9.48914e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 4.49210e+01 2.03062e-04 DD step 29154499 load imb.: force 18.4% Step Time Lambda 29154500 583090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18635e+03 1.22021e+04 3.24670e+01 7.37360e+01 -9.14747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49541e+04 -1.52299e+04 -1.26164e+05 3.08862e+04 -9.52779e+04 Temperature Pressure (bar) Constr. rmsd 2.95441e+02 3.09683e+01 1.83722e-04 DD step 29154999 load imb.: force 20.3% Step Time Lambda 29155000 583100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06182e+03 1.20133e+04 3.91113e+01 7.22262e+01 -9.07682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50105e+04 -1.53347e+04 -1.25927e+05 3.18150e+04 -9.41119e+04 Temperature Pressure (bar) Constr. rmsd 3.04326e+02 -4.26976e+01 1.93636e-04 DD step 29155499 load imb.: force 21.5% Step Time Lambda 29155500 583110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88063e+03 1.23113e+04 2.73383e+01 7.16040e+01 -9.11796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50238e+04 -1.52777e+04 -1.26190e+05 3.08436e+04 -9.53467e+04 Temperature Pressure (bar) Constr. rmsd 2.95035e+02 2.54513e+01 2.04384e-04 DD step 29155999 load imb.: force 19.9% Step Time Lambda 29156000 583120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02488e+03 1.23191e+04 3.48070e+01 7.86642e+01 -9.05951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45775e+04 -1.54008e+04 -1.25116e+05 3.16486e+04 -9.34672e+04 Temperature Pressure (bar) Constr. rmsd 3.02734e+02 -5.63972e+01 2.00942e-04 DD step 29156499 load imb.: force 18.8% Step Time Lambda 29156500 583130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02324e+03 1.19463e+04 3.20551e+01 8.69870e+01 -9.07503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35655e+04 -1.49886e+04 -1.24216e+05 3.18257e+04 -9.23902e+04 Temperature Pressure (bar) Constr. rmsd 3.04428e+02 -7.01904e+01 2.02017e-04 DD step 29156999 load imb.: force 17.9% Step Time Lambda 29157000 583140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00254e+03 1.22266e+04 3.47615e+01 5.76378e+01 -9.08684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49377e+04 -1.52646e+04 -1.25749e+05 3.12317e+04 -9.45175e+04 Temperature Pressure (bar) Constr. rmsd 2.98746e+02 2.67170e+01 1.86936e-04 DD step 29157499 load imb.: force 19.7% Step Time Lambda 29157500 583150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27457e+03 1.21938e+04 3.08514e+01 4.46921e+01 -9.16752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45081e+04 -1.54073e+04 -1.26047e+05 3.17415e+04 -9.43052e+04 Temperature Pressure (bar) Constr. rmsd 3.03623e+02 -5.24199e+01 2.04151e-04 DD step 29157999 load imb.: force 18.9% Step Time Lambda 29158000 583160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16260e+03 1.21620e+04 2.35296e+01 3.98729e+01 -9.14605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45328e+04 -1.53781e+04 -1.25983e+05 3.15869e+04 -9.43966e+04 Temperature Pressure (bar) Constr. rmsd 3.02144e+02 2.90232e+01 2.04012e-04 DD step 29158499 load imb.: force 20.3% Step Time Lambda 29158500 583170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00324e+03 1.21512e+04 2.12087e+01 4.56372e+01 -9.13316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45586e+04 -1.51900e+04 -1.25859e+05 3.13876e+04 -9.44713e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 -5.73359e+01 1.98495e-04 DD step 29158999 load imb.: force 19.8% Step Time Lambda 29159000 583180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95660e+03 1.21538e+04 2.97123e+01 7.19424e+01 -9.13733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47503e+04 -1.53369e+04 -1.26248e+05 3.16574e+04 -9.45910e+04 Temperature Pressure (bar) Constr. rmsd 3.02819e+02 1.37539e+01 1.91284e-04 DD step 29159499 load imb.: force 20.6% Step Time Lambda 29159500 583190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02043e+03 1.21382e+04 3.98069e+01 6.94211e+01 -9.11783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47087e+04 -1.52421e+04 -1.25861e+05 3.12667e+04 -9.45945e+04 Temperature Pressure (bar) Constr. rmsd 2.99081e+02 1.12417e+01 1.82617e-04 DD step 29159999 load imb.: force 18.1% Step Time Lambda 29160000 583200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99035e+03 1.21817e+04 2.82843e+01 4.86889e+01 -9.11416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46940e+04 -1.53624e+04 -1.25949e+05 3.12762e+04 -9.46727e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 -6.04589e+01 1.87946e-04 DD step 29160499 load imb.: force 17.8% Step Time Lambda 29160500 583210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90900e+03 1.21649e+04 3.69409e+01 4.09907e+01 -9.07308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53353e+04 -1.53686e+04 -1.26283e+05 3.19055e+04 -9.43774e+04 Temperature Pressure (bar) Constr. rmsd 3.05192e+02 5.94912e+01 2.11426e-04 DD step 29160999 load imb.: force 19.6% Step Time Lambda 29161000 583220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09565e+03 1.22786e+04 3.87198e+01 7.56754e+01 -9.09304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47800e+04 -1.52731e+04 -1.25495e+05 3.15300e+04 -9.39648e+04 Temperature Pressure (bar) Constr. rmsd 3.01600e+02 -3.39859e+01 2.11069e-04 DD step 29161499 load imb.: force 20.1% Step Time Lambda 29161500 583230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15734e+03 1.22793e+04 3.06039e+01 7.09793e+01 -9.05021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52457e+04 -1.54129e+04 -1.25623e+05 3.15244e+04 -9.40981e+04 Temperature Pressure (bar) Constr. rmsd 3.01547e+02 2.12335e+01 1.86739e-04 DD step 29161999 load imb.: force 18.0% Step Time Lambda 29162000 583240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01653e+03 1.20879e+04 4.19364e+01 4.73373e+01 -9.11249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48817e+04 -1.52849e+04 -1.26098e+05 3.13933e+04 -9.47045e+04 Temperature Pressure (bar) Constr. rmsd 3.00293e+02 6.78689e+00 1.97886e-04 DD step 29162499 load imb.: force 20.0% Step Time Lambda 29162500 583250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98124e+03 1.23239e+04 2.63922e+01 6.57943e+01 -9.08586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47593e+04 -1.53891e+04 -1.25610e+05 3.11945e+04 -9.44153e+04 Temperature Pressure (bar) Constr. rmsd 2.98391e+02 -2.33803e+01 1.91623e-04 DD step 29162999 load imb.: force 19.2% Step Time Lambda 29163000 583260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05031e+03 1.23403e+04 2.92487e+01 8.73893e+01 -9.03911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54064e+04 -1.54366e+04 -1.25727e+05 3.18895e+04 -9.38373e+04 Temperature Pressure (bar) Constr. rmsd 3.05039e+02 8.08603e+01 2.02452e-04 DD step 29163499 load imb.: force 19.1% Step Time Lambda 29163500 583270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32503e+03 1.21804e+04 3.25431e+01 6.54286e+01 -9.08354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48070e+04 -1.54557e+04 -1.25495e+05 3.12957e+04 -9.41990e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 2.46703e+01 2.01106e-04 DD step 29163999 load imb.: force 21.2% Step Time Lambda 29164000 583280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08152e+03 1.22660e+04 3.99805e+01 7.27783e+01 -9.18145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47543e+04 -1.52846e+04 -1.26393e+05 3.12894e+04 -9.51037e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 4.94395e+01 2.00097e-04 DD step 29164499 load imb.: force 21.0% Step Time Lambda 29164500 583290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00344e+03 1.20455e+04 2.00655e+01 5.58401e+01 -9.12857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47724e+04 -1.52216e+04 -1.26155e+05 3.12959e+04 -9.48589e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 -1.08651e+01 2.04230e-04 DD step 29164999 load imb.: force 19.2% Step Time Lambda 29165000 583300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07209e+03 1.19751e+04 2.18138e+01 1.00700e+02 -9.15444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47159e+04 -1.51885e+04 -1.26279e+05 3.12026e+04 -9.50764e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 -3.20362e+01 1.92902e-04 DD step 29165499 load imb.: force 18.8% Step Time Lambda 29165500 583310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96433e+03 1.22057e+04 2.38907e+01 7.95455e+01 -9.12322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42925e+04 -1.51356e+04 -1.25387e+05 3.15558e+04 -9.38310e+04 Temperature Pressure (bar) Constr. rmsd 3.01846e+02 2.57380e+01 1.84750e-04 DD step 29165999 load imb.: force 19.9% Step Time Lambda 29166000 583320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99547e+03 1.21618e+04 2.89140e+01 8.69981e+01 -9.09410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42505e+04 -1.51678e+04 -1.25086e+05 3.15992e+04 -9.34870e+04 Temperature Pressure (bar) Constr. rmsd 3.02261e+02 5.02199e+01 1.99693e-04 DD step 29166499 load imb.: force 20.4% Step Time Lambda 29166500 583330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23963e+03 1.21302e+04 3.97234e+01 8.68969e+01 -9.12698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42923e+04 -1.52720e+04 -1.25338e+05 3.17143e+04 -9.36234e+04 Temperature Pressure (bar) Constr. rmsd 3.03363e+02 9.03912e+01 1.93117e-04 DD step 29166999 load imb.: force 18.0% Step Time Lambda 29167000 583340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20240e+03 1.20136e+04 3.90765e+01 4.95965e+01 -9.15215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44712e+04 -1.50771e+04 -1.25765e+05 3.18483e+04 -9.39167e+04 Temperature Pressure (bar) Constr. rmsd 3.04644e+02 -1.20986e+00 1.90561e-04 DD step 29167499 load imb.: force 18.5% Step Time Lambda 29167500 583350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33090e+03 1.21494e+04 4.66341e+01 7.56478e+01 -9.10165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41858e+04 -1.52110e+04 -1.24811e+05 3.14140e+04 -9.33967e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 1.82488e+01 1.86827e-04 DD step 29167999 load imb.: force 19.5% Step Time Lambda 29168000 583360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05896e+03 1.21341e+04 3.78448e+01 5.46165e+01 -9.17367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44470e+04 -1.52141e+04 -1.26112e+05 3.10909e+04 -9.50214e+04 Temperature Pressure (bar) Constr. rmsd 2.97400e+02 4.24614e+01 1.92563e-04 DD step 29168499 load imb.: force 19.8% Step Time Lambda 29168500 583370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18587e+03 1.23057e+04 3.90734e+01 5.99932e+01 -9.10664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52355e+04 -1.53758e+04 -1.26087e+05 3.14223e+04 -9.46647e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -1.08382e+01 1.87423e-04 DD step 29168999 load imb.: force 19.8% Step Time Lambda 29169000 583380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10985e+03 1.22449e+04 2.54960e+01 5.20706e+01 -9.13513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48028e+04 -1.51727e+04 -1.25894e+05 3.11174e+04 -9.47771e+04 Temperature Pressure (bar) Constr. rmsd 2.97653e+02 -2.55191e+01 2.01018e-04 DD step 29169499 load imb.: force 22.9% Step Time Lambda 29169500 583390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13446e+03 1.24122e+04 3.28223e+01 6.28318e+01 -9.19369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50687e+04 -1.53003e+04 -1.26664e+05 3.16268e+04 -9.50367e+04 Temperature Pressure (bar) Constr. rmsd 3.02526e+02 5.69924e+01 1.89463e-04 DD step 29169999 load imb.: force 20.5% Step Time Lambda 29170000 583400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28336e+03 1.23428e+04 4.40222e+01 7.50452e+01 -9.08249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57284e+04 -1.54232e+04 -1.26231e+05 3.15260e+04 -9.47053e+04 Temperature Pressure (bar) Constr. rmsd 3.01562e+02 3.29176e+01 1.99373e-04 DD step 29170499 load imb.: force 19.8% Step Time Lambda 29170500 583410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83313e+03 1.25189e+04 2.37319e+01 5.57390e+01 -9.10266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52289e+04 -1.52726e+04 -1.26097e+05 3.11649e+04 -9.49316e+04 Temperature Pressure (bar) Constr. rmsd 2.98108e+02 5.63185e+00 1.91319e-04 DD step 29170999 load imb.: force 17.1% Step Time Lambda 29171000 583420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10783e+03 1.22455e+04 2.78864e+01 7.94694e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47912e+04 -1.52113e+04 -1.25604e+05 3.12974e+04 -9.43065e+04 Temperature Pressure (bar) Constr. rmsd 2.99375e+02 -4.56017e+01 1.93986e-04 DD step 29171499 load imb.: force 18.9% Step Time Lambda 29171500 583430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07554e+03 1.23045e+04 5.42555e+01 4.98880e+01 -9.14471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49570e+04 -1.53230e+04 -1.26243e+05 3.15470e+04 -9.46959e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 1.43462e+02 2.02483e-04 DD step 29171999 load imb.: force 17.7% Step Time Lambda 29172000 583440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13706e+03 1.23666e+04 3.86168e+01 7.04203e+01 -9.16485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50611e+04 -1.51752e+04 -1.26272e+05 3.14851e+04 -9.47870e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 -6.34544e+01 1.98158e-04 DD step 29172499 load imb.: force 18.6% Step Time Lambda 29172500 583450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14391e+03 1.21080e+04 4.29586e+01 5.44034e+01 -9.05293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45338e+04 -1.51454e+04 -1.24859e+05 3.09268e+04 -9.39324e+04 Temperature Pressure (bar) Constr. rmsd 2.95830e+02 -2.48309e+01 1.94220e-04 DD step 29172999 load imb.: force 21.5% Step Time Lambda 29173000 583460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05592e+03 1.21101e+04 3.18059e+01 6.90202e+01 -9.15280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44749e+04 -1.51431e+04 -1.25879e+05 3.14639e+04 -9.44152e+04 Temperature Pressure (bar) Constr. rmsd 3.00968e+02 -4.06897e+01 2.00937e-04 DD step 29173499 load imb.: force 17.3% Step Time Lambda 29173500 583470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98157e+03 1.22198e+04 3.10763e+01 5.85896e+01 -9.15178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46014e+04 -1.51866e+04 -1.26015e+05 3.15368e+04 -9.44781e+04 Temperature Pressure (bar) Constr. rmsd 3.01665e+02 -4.44744e+01 1.97596e-04 DD step 29173999 load imb.: force 18.4% Step Time Lambda 29174000 583480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02004e+03 1.22543e+04 2.69339e+01 4.53462e+01 -9.10284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45381e+04 -1.52191e+04 -1.25439e+05 3.17227e+04 -9.37163e+04 Temperature Pressure (bar) Constr. rmsd 3.03443e+02 2.75618e+01 1.94310e-04 DD step 29174499 load imb.: force 19.7% Step Time Lambda 29174500 583490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19799e+03 1.23209e+04 3.21621e+01 5.83266e+01 -9.07143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53065e+04 -1.53893e+04 -1.25801e+05 3.19564e+04 -9.38444e+04 Temperature Pressure (bar) Constr. rmsd 3.05678e+02 1.70785e+01 2.07889e-04 DD step 29174999 load imb.: force 17.8% Step Time Lambda 29175000 583500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00538e+03 1.23411e+04 3.12193e+01 7.04945e+01 -9.08128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51173e+04 -1.53298e+04 -1.25812e+05 3.08842e+04 -9.49276e+04 Temperature Pressure (bar) Constr. rmsd 2.95422e+02 6.43073e+01 1.88660e-04 DD step 29175499 load imb.: force 18.9% Step Time Lambda 29175500 583510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09141e+03 1.21842e+04 3.00583e+01 6.88759e+01 -9.12490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47443e+04 -1.53633e+04 -1.25982e+05 3.12844e+04 -9.46977e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 -3.83377e+00 1.95315e-04 DD step 29175999 load imb.: force 18.7% Step Time Lambda 29176000 583520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14053e+03 1.21529e+04 4.43306e+01 8.06974e+01 -9.14770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40786e+04 -1.52810e+04 -1.25418e+05 3.09680e+04 -9.44501e+04 Temperature Pressure (bar) Constr. rmsd 2.96224e+02 1.24533e+01 1.90164e-04 DD step 29176499 load imb.: force 21.9% Step Time Lambda 29176500 583530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26536e+03 1.23007e+04 2.09154e+01 6.03297e+01 -9.08160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54805e+04 -1.54184e+04 -1.26068e+05 3.16645e+04 -9.44031e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 -1.81341e+01 1.94030e-04 DD step 29176999 load imb.: force 21.1% Step Time Lambda 29177000 583540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03105e+03 1.21908e+04 2.71846e+01 8.58346e+01 -9.16701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46841e+04 -1.51953e+04 -1.26215e+05 3.10303e+04 -9.51844e+04 Temperature Pressure (bar) Constr. rmsd 2.96820e+02 6.13135e+00 1.91631e-04 DD step 29177499 load imb.: force 17.0% Step Time Lambda 29177500 583550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22690e+03 1.24231e+04 3.22892e+01 5.39432e+01 -9.14555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52073e+04 -1.53112e+04 -1.26238e+05 3.11655e+04 -9.50723e+04 Temperature Pressure (bar) Constr. rmsd 2.98113e+02 -9.49095e+00 1.85998e-04 DD step 29177999 load imb.: force 17.8% Step Time Lambda 29178000 583560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11155e+03 1.22129e+04 3.20825e+01 6.69267e+01 -9.15112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46555e+04 -1.52694e+04 -1.26013e+05 3.16407e+04 -9.43719e+04 Temperature Pressure (bar) Constr. rmsd 3.02659e+02 4.91035e+01 1.93556e-04 DD step 29178499 load imb.: force 19.1% Step Time Lambda 29178500 583570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95680e+03 1.20856e+04 1.80872e+01 5.33643e+01 -9.10456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46266e+04 -1.50100e+04 -1.25568e+05 3.14783e+04 -9.40899e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 5.48640e+01 1.95733e-04 DD step 29178999 load imb.: force 19.1% Step Time Lambda 29179000 583580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21292e+03 1.22730e+04 2.27246e+01 5.43595e+01 -9.11350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51587e+04 -1.54042e+04 -1.26135e+05 3.15565e+04 -9.45783e+04 Temperature Pressure (bar) Constr. rmsd 3.01853e+02 -5.23156e+01 2.04866e-04 DD step 29179499 load imb.: force 18.3% Step Time Lambda 29179500 583590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02352e+03 1.21325e+04 4.20677e+01 8.61429e+01 -9.12111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47659e+04 -1.53469e+04 -1.26040e+05 3.18016e+04 -9.42381e+04 Temperature Pressure (bar) Constr. rmsd 3.04198e+02 2.67452e+01 2.06659e-04 DD step 29179999 load imb.: force 22.3% Step Time Lambda 29180000 583600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13651e+03 1.20063e+04 4.73508e+01 4.68793e+01 -9.07712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41836e+04 -1.52183e+04 -1.24936e+05 3.13143e+04 -9.36217e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 -7.80329e+01 1.85331e-04 DD step 29180499 load imb.: force 20.9% Step Time Lambda 29180500 583610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15317e+03 1.21546e+04 1.86214e+01 4.23737e+01 -9.12838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43186e+04 -1.52546e+04 -1.25488e+05 3.11412e+04 -9.43472e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 -6.90395e+01 1.82795e-04 DD step 29180999 load imb.: force 18.2% Step Time Lambda 29181000 583620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02216e+03 1.24303e+04 2.42232e+01 7.95836e+01 -9.15018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50154e+04 -1.53148e+04 -1.26276e+05 3.14910e+04 -9.47848e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 -5.40241e+00 1.91314e-04 DD step 29181499 load imb.: force 18.3% Step Time Lambda 29181500 583630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08469e+03 1.21186e+04 2.09958e+01 6.61139e+01 -9.13064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45948e+04 -1.52306e+04 -1.25841e+05 3.15383e+04 -9.43031e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 4.35854e+01 2.05363e-04 DD step 29181999 load imb.: force 23.4% Step Time Lambda 29182000 583640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02330e+03 1.21724e+04 2.08180e+01 4.47727e+01 -9.09801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49529e+04 -1.52651e+04 -1.25937e+05 3.13586e+04 -9.45782e+04 Temperature Pressure (bar) Constr. rmsd 2.99960e+02 3.20921e+01 1.95312e-04 DD step 29182499 load imb.: force 19.7% Step Time Lambda 29182500 583650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11845e+03 1.23280e+04 3.93602e+01 7.24625e+01 -9.10217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46664e+04 -1.52544e+04 -1.25384e+05 3.12797e+04 -9.41045e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 -1.06009e+02 1.99680e-04 DD step 29182999 load imb.: force 22.4% Step Time Lambda 29183000 583660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22440e+03 1.21692e+04 2.01949e+01 6.78118e+01 -9.09945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49685e+04 -1.53317e+04 -1.25813e+05 3.17042e+04 -9.41089e+04 Temperature Pressure (bar) Constr. rmsd 3.03266e+02 -6.11063e+00 1.99082e-04 DD step 29183499 load imb.: force 20.6% Step Time Lambda 29183500 583670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17147e+03 1.22236e+04 3.09787e+01 6.24053e+01 -9.12156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47806e+04 -1.52691e+04 -1.25777e+05 3.13926e+04 -9.43843e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 4.95001e+01 1.91803e-04 DD step 29183999 load imb.: force 19.7% Step Time Lambda 29184000 583680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90218e+03 1.24059e+04 3.24467e+01 4.79709e+01 -9.11931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44380e+04 -1.52510e+04 -1.25494e+05 3.08592e+04 -9.46343e+04 Temperature Pressure (bar) Constr. rmsd 2.95183e+02 -5.18819e+01 1.85411e-04 DD step 29184499 load imb.: force 19.8% Step Time Lambda 29184500 583690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94973e+03 1.21253e+04 1.81143e+01 6.47663e+01 -9.08501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49747e+04 -1.53157e+04 -1.25983e+05 3.09795e+04 -9.50031e+04 Temperature Pressure (bar) Constr. rmsd 2.96334e+02 2.53993e+01 1.80132e-04 DD step 29184999 load imb.: force 21.6% Step Time Lambda 29185000 583700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99880e+03 1.22451e+04 2.24550e+01 1.11900e+02 -9.10610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49883e+04 -1.52757e+04 -1.25947e+05 3.15125e+04 -9.44342e+04 Temperature Pressure (bar) Constr. rmsd 3.01432e+02 4.76337e+01 2.01203e-04 DD step 29185499 load imb.: force 17.7% Step Time Lambda 29185500 583710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14738e+03 1.24749e+04 4.48882e+01 5.45145e+01 -9.05215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51310e+04 -1.53526e+04 -1.25284e+05 3.11179e+04 -9.41656e+04 Temperature Pressure (bar) Constr. rmsd 2.97658e+02 4.14827e+01 2.00002e-04 DD step 29185999 load imb.: force 19.6% Step Time Lambda 29186000 583720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11879e+03 1.21380e+04 2.94927e+01 5.99245e+01 -9.10120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45250e+04 -1.51853e+04 -1.25376e+05 3.10485e+04 -9.43276e+04 Temperature Pressure (bar) Constr. rmsd 2.96994e+02 2.19213e+00 2.07881e-04 DD step 29186499 load imb.: force 20.5% Step Time Lambda 29186500 583730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08294e+03 1.23522e+04 5.05676e+01 3.55571e+01 -9.09910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48753e+04 -1.54006e+04 -1.25746e+05 3.16450e+04 -9.41006e+04 Temperature Pressure (bar) Constr. rmsd 3.02700e+02 8.07052e+00 2.03375e-04 DD step 29186999 load imb.: force 17.6% Step Time Lambda 29187000 583740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09289e+03 1.21660e+04 3.92317e+01 5.36531e+01 -9.08142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.51788e+04 -1.25379e+05 3.22043e+04 -9.31744e+04 Temperature Pressure (bar) Constr. rmsd 3.08050e+02 2.98662e+01 1.96208e-04 DD step 29187499 load imb.: force 21.3% Step Time Lambda 29187500 583750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86604e+03 1.23189e+04 2.92938e+01 5.66614e+01 -9.10840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46012e+04 -1.51558e+04 -1.25570e+05 3.17873e+04 -9.37828e+04 Temperature Pressure (bar) Constr. rmsd 3.04061e+02 -2.21174e+01 1.94749e-04 DD step 29187999 load imb.: force 18.4% Step Time Lambda 29188000 583760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06711e+03 1.24003e+04 2.75288e+01 4.91547e+01 -9.10582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48159e+04 -1.53736e+04 -1.25704e+05 3.14418e+04 -9.42618e+04 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 -3.31022e+01 1.92284e-04 DD step 29188499 load imb.: force 19.7% Step Time Lambda 29188500 583770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98788e+03 1.24115e+04 2.56907e+01 6.41826e+01 -9.04140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53130e+04 -1.52552e+04 -1.25493e+05 3.14873e+04 -9.40057e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 7.82531e+00 1.98932e-04 DD step 29188999 load imb.: force 16.8% Step Time Lambda 29189000 583780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96027e+03 1.20451e+04 4.67324e+01 6.41719e+01 -9.09821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47581e+04 -1.52859e+04 -1.25910e+05 3.09209e+04 -9.49889e+04 Temperature Pressure (bar) Constr. rmsd 2.95774e+02 2.32625e+01 1.93364e-04 DD step 29189499 load imb.: force 21.2% Step Time Lambda 29189500 583790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96954e+03 1.24816e+04 2.88075e+01 7.43046e+01 -9.08624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53282e+04 -1.53261e+04 -1.25962e+05 3.14973e+04 -9.44651e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 1.42531e+01 1.94944e-04 DD step 29189999 load imb.: force 22.8% Step Time Lambda 29190000 583800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02814e+03 1.20774e+04 3.06041e+01 4.29329e+01 -9.08210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49064e+04 -1.52391e+04 -1.25787e+05 3.13732e+04 -9.44142e+04 Temperature Pressure (bar) Constr. rmsd 3.00100e+02 -9.53416e+01 1.91453e-04 DD step 29190499 load imb.: force 19.8% Step Time Lambda 29190500 583810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10546e+03 1.23253e+04 4.19091e+01 6.86123e+01 -9.14381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49093e+04 -1.53203e+04 -1.26126e+05 3.11041e+04 -9.50223e+04 Temperature Pressure (bar) Constr. rmsd 2.97525e+02 1.45833e+01 1.91128e-04 DD step 29190999 load imb.: force 17.9% Step Time Lambda 29191000 583820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89792e+03 1.22811e+04 2.92463e+01 5.63257e+01 -9.11131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47201e+04 -1.51953e+04 -1.25764e+05 3.17893e+04 -9.39746e+04 Temperature Pressure (bar) Constr. rmsd 3.04080e+02 2.00741e+01 2.09474e-04 DD step 29191499 load imb.: force 19.8% Step Time Lambda 29191500 583830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10018e+03 1.21272e+04 2.56991e+01 7.54616e+01 -9.11351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50498e+04 -1.52595e+04 -1.26116e+05 3.11293e+04 -9.49865e+04 Temperature Pressure (bar) Constr. rmsd 2.97767e+02 2.15852e+01 1.84869e-04 DD step 29191999 load imb.: force 18.9% Step Time Lambda 29192000 583840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21816e+03 1.20023e+04 1.79912e+01 6.55166e+01 -9.12946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45307e+04 -1.51040e+04 -1.25625e+05 3.16616e+04 -9.39638e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 -5.45748e+01 1.96464e-04 DD step 29192499 load imb.: force 20.1% Step Time Lambda 29192500 583850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22219e+03 1.24217e+04 2.19847e+01 4.99167e+01 -9.14725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52967e+04 -1.52378e+04 -1.26291e+05 3.13771e+04 -9.49142e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 -4.39480e+00 2.02332e-04 DD step 29192999 load imb.: force 15.9% Step Time Lambda 29193000 583860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09244e+03 1.20187e+04 1.95196e+01 7.56870e+01 -9.12693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45043e+04 -1.51267e+04 -1.25694e+05 3.15409e+04 -9.41530e+04 Temperature Pressure (bar) Constr. rmsd 3.01704e+02 -4.02714e+01 1.84785e-04 DD step 29193499 load imb.: force 17.5% Step Time Lambda 29193500 583870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26154e+03 1.21025e+04 2.71477e+01 6.87313e+01 -9.11859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45916e+04 -1.52796e+04 -1.25597e+05 3.09737e+04 -9.46234e+04 Temperature Pressure (bar) Constr. rmsd 2.96279e+02 -4.63213e+01 1.93158e-04 DD step 29193999 load imb.: force 15.6% Step Time Lambda 29194000 583880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01818e+03 1.24306e+04 2.57067e+01 5.50764e+01 -9.09424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47533e+04 -1.52949e+04 -1.25461e+05 3.11476e+04 -9.43134e+04 Temperature Pressure (bar) Constr. rmsd 2.97942e+02 -1.05926e+02 2.05448e-04 DD step 29194499 load imb.: force 16.7% Step Time Lambda 29194500 583890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10249e+03 1.23853e+04 3.96280e+01 7.39805e+01 -9.07775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49935e+04 -1.52812e+04 -1.25451e+05 3.16295e+04 -9.38212e+04 Temperature Pressure (bar) Constr. rmsd 3.02552e+02 -6.67575e+01 1.95141e-04 DD step 29194999 load imb.: force 19.8% Step Time Lambda 29195000 583900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05173e+03 1.22645e+04 3.22276e+01 1.01758e+02 -9.12792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46241e+04 -1.53501e+04 -1.25803e+05 3.15862e+04 -9.42169e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 1.29842e+01 1.83697e-04 DD step 29195499 load imb.: force 16.4% Step Time Lambda 29195500 583910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11445e+03 1.24319e+04 2.97231e+01 5.54612e+01 -9.07794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50763e+04 -1.54555e+04 -1.25680e+05 3.19437e+04 -9.37360e+04 Temperature Pressure (bar) Constr. rmsd 3.05557e+02 -1.05547e+01 2.01758e-04 DD step 29195999 load imb.: force 18.0% Step Time Lambda 29196000 583920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00444e+03 1.19987e+04 3.38385e+01 5.76886e+01 -9.12711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47669e+04 -1.51421e+04 -1.26085e+05 3.17821e+04 -9.43033e+04 Temperature Pressure (bar) Constr. rmsd 3.04011e+02 -9.46730e+00 2.00299e-04 DD step 29196499 load imb.: force 24.5% Step Time Lambda 29196500 583930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96577e+03 1.19556e+04 3.92655e+01 6.69502e+01 -9.04597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43292e+04 -1.50524e+04 -1.24814e+05 3.12828e+04 -9.35310e+04 Temperature Pressure (bar) Constr. rmsd 2.99235e+02 -9.08718e+00 1.86255e-04 DD step 29196999 load imb.: force 21.1% Step Time Lambda 29197000 583940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96287e+03 1.22537e+04 2.44917e+01 6.02578e+01 -9.09089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46779e+04 -1.52669e+04 -1.25552e+05 3.19611e+04 -9.35912e+04 Temperature Pressure (bar) Constr. rmsd 3.05724e+02 -2.30069e+01 1.99383e-04 DD step 29197499 load imb.: force 20.8% Step Time Lambda 29197500 583950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32913e+03 1.21773e+04 3.11727e+01 8.13079e+01 -9.14090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47588e+04 -1.52171e+04 -1.25766e+05 3.11505e+04 -9.46154e+04 Temperature Pressure (bar) Constr. rmsd 2.97970e+02 8.22778e+01 1.83275e-04 DD step 29197999 load imb.: force 18.2% Step Time Lambda 29198000 583960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12232e+03 1.22061e+04 2.75766e+01 5.94679e+01 -9.06825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46557e+04 -1.52548e+04 -1.25177e+05 3.09733e+04 -9.42041e+04 Temperature Pressure (bar) Constr. rmsd 2.96275e+02 -5.90320e+01 2.00720e-04 DD step 29198499 load imb.: force 19.0% Step Time Lambda 29198500 583970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15519e+03 1.20596e+04 2.84296e+01 4.48493e+01 -9.07607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48461e+04 -1.52118e+04 -1.25530e+05 3.09316e+04 -9.45989e+04 Temperature Pressure (bar) Constr. rmsd 2.95876e+02 1.17760e+01 1.99735e-04 DD step 29198999 load imb.: force 18.2% Step Time Lambda 29199000 583980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04875e+03 1.20335e+04 2.52702e+01 4.61038e+01 -9.07514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46222e+04 -1.52237e+04 -1.25444e+05 3.13838e+04 -9.40598e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 -1.93077e+01 1.88331e-04 DD step 29199499 load imb.: force 22.4% Step Time Lambda 29199500 583990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05016e+03 1.23325e+04 2.90887e+01 5.98599e+01 -9.07803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50273e+04 -1.53315e+04 -1.25667e+05 3.13797e+04 -9.42877e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 1.15960e+02 2.00254e-04 DD step 29199999 load imb.: force 20.1% Step Time Lambda 29200000 584000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00509e+03 1.23153e+04 4.28003e+01 6.03000e+01 -9.02507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49218e+04 -1.52778e+04 -1.25027e+05 3.18149e+04 -9.32120e+04 Temperature Pressure (bar) Constr. rmsd 3.04325e+02 -1.50112e+01 1.93343e-04 DD step 29200499 load imb.: force 18.0% Step Time Lambda 29200500 584010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09247e+03 1.19383e+04 3.54590e+01 6.43994e+01 -9.10936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39441e+04 -1.50887e+04 -1.24996e+05 3.15701e+04 -9.34256e+04 Temperature Pressure (bar) Constr. rmsd 3.01983e+02 2.28639e+01 1.88825e-04 DD step 29200999 load imb.: force 20.4% Step Time Lambda 29201000 584020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09210e+03 1.24145e+04 2.26403e+01 7.23033e+01 -9.07332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49617e+04 -1.54223e+04 -1.25516e+05 3.09172e+04 -9.45984e+04 Temperature Pressure (bar) Constr. rmsd 2.95738e+02 -7.99278e+01 1.89379e-04 DD step 29201499 load imb.: force 19.2% Step Time Lambda 29201500 584030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15788e+03 1.22872e+04 2.27092e+01 6.20559e+01 -9.11389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45236e+04 -1.52970e+04 -1.25430e+05 3.14668e+04 -9.39629e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 4.98508e+01 1.87767e-04 DD step 29201999 load imb.: force 19.9% Step Time Lambda 29202000 584040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04447e+03 1.19637e+04 2.31425e+01 8.07721e+01 -9.10469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42498e+04 -1.51703e+04 -1.25355e+05 3.14059e+04 -9.39490e+04 Temperature Pressure (bar) Constr. rmsd 3.00413e+02 1.08816e+02 1.86890e-04 DD step 29202499 load imb.: force 17.2% Step Time Lambda 29202500 584050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03186e+03 1.21693e+04 3.88405e+01 7.80536e+01 -9.06529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41979e+04 -1.52819e+04 -1.24815e+05 3.12780e+04 -9.35366e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 5.33359e+01 2.00629e-04 DD step 29202999 load imb.: force 21.0% Step Time Lambda 29203000 584060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08150e+03 1.21122e+04 1.96122e+01 5.23562e+01 -9.12970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49677e+04 -1.52256e+04 -1.26225e+05 3.12934e+04 -9.49313e+04 Temperature Pressure (bar) Constr. rmsd 2.99336e+02 -1.22320e+00 2.04468e-04 DD step 29203499 load imb.: force 20.0% Step Time Lambda 29203500 584070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95378e+03 1.24235e+04 3.28873e+01 8.90367e+01 -9.18517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50470e+04 -1.53058e+04 -1.26705e+05 3.08682e+04 -9.58371e+04 Temperature Pressure (bar) Constr. rmsd 2.95270e+02 -6.51911e+01 1.95980e-04 DD step 29203999 load imb.: force 17.2% Step Time Lambda 29204000 584080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96991e+03 1.21522e+04 3.37594e+01 7.41960e+01 -9.08781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44954e+04 -1.50597e+04 -1.25203e+05 3.13415e+04 -9.38616e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 3.08099e+00 1.93031e-04 DD step 29204499 load imb.: force 17.9% Step Time Lambda 29204500 584090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23971e+03 1.23368e+04 3.62561e+01 5.23114e+01 -9.13558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54804e+04 -1.53738e+04 -1.26545e+05 3.16146e+04 -9.49303e+04 Temperature Pressure (bar) Constr. rmsd 3.02409e+02 1.06160e+02 2.03638e-04 DD step 29204999 load imb.: force 21.2% Step Time Lambda 29205000 584100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91694e+03 1.23216e+04 3.69545e+01 8.62758e+01 -9.07486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45821e+04 -1.52962e+04 -1.25265e+05 3.13802e+04 -9.38850e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 -3.07214e+01 1.84449e-04 DD step 29205499 load imb.: force 17.9% Step Time Lambda 29205500 584110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09767e+03 1.22076e+04 2.79587e+01 5.86004e+01 -9.10437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47729e+04 -1.53075e+04 -1.25732e+05 3.10476e+04 -9.46846e+04 Temperature Pressure (bar) Constr. rmsd 2.96986e+02 5.68733e+00 1.87316e-04 DD step 29205999 load imb.: force 19.7% Step Time Lambda 29206000 584120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16049e+03 1.23095e+04 3.52148e+01 7.63400e+01 -9.08913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49358e+04 -1.53488e+04 -1.25594e+05 3.18776e+04 -9.37168e+04 Temperature Pressure (bar) Constr. rmsd 3.04925e+02 -1.45072e+02 2.00289e-04 DD step 29206499 load imb.: force 19.9% Step Time Lambda 29206500 584130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09384e+03 1.24152e+04 3.01763e+01 7.08194e+01 -9.09415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53271e+04 -1.53399e+04 -1.25998e+05 3.13324e+04 -9.46660e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 7.42801e+01 1.95293e-04 DD step 29206999 load imb.: force 19.5% Step Time Lambda 29207000 584140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09653e+03 1.20275e+04 4.21437e+01 5.05459e+01 -9.09105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35975e+04 -1.51284e+04 -1.24420e+05 3.14247e+04 -9.29951e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 -1.92083e+01 2.02190e-04 DD step 29207499 load imb.: force 22.4% Step Time Lambda 29207500 584150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06820e+03 1.23743e+04 3.23305e+01 6.13087e+01 -9.16633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48546e+04 -1.53212e+04 -1.26303e+05 3.15449e+04 -9.47580e+04 Temperature Pressure (bar) Constr. rmsd 3.01742e+02 -3.78438e+01 2.02070e-04 DD step 29207999 load imb.: force 20.2% Step Time Lambda 29208000 584160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08412e+03 1.21214e+04 4.19469e+01 7.15398e+01 -9.08626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47396e+04 -1.51803e+04 -1.25464e+05 3.12968e+04 -9.41668e+04 Temperature Pressure (bar) Constr. rmsd 2.99369e+02 3.70629e+01 2.04182e-04 DD step 29208499 load imb.: force 20.6% Step Time Lambda 29208500 584170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10865e+03 1.21161e+04 2.77454e+01 7.72927e+01 -9.11441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45198e+04 -1.51314e+04 -1.25465e+05 3.14979e+04 -9.39676e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 -1.41968e+00 1.88832e-04 DD step 29208999 load imb.: force 20.1% Step Time Lambda 29209000 584180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12889e+03 1.23954e+04 3.77497e+01 6.84569e+01 -9.09957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50467e+04 -1.53173e+04 -1.25729e+05 3.16309e+04 -9.40983e+04 Temperature Pressure (bar) Constr. rmsd 3.02565e+02 -9.19800e+01 1.94703e-04 DD step 29209499 load imb.: force 27.3% Step Time Lambda 29209500 584190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07873e+03 1.21214e+04 3.06365e+01 5.36118e+01 -9.10531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48750e+04 -1.52968e+04 -1.25941e+05 3.10323e+04 -9.49083e+04 Temperature Pressure (bar) Constr. rmsd 2.96839e+02 -1.46012e+02 2.03693e-04 DD step 29209999 load imb.: force 18.9% Step Time Lambda 29210000 584200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09162e+03 1.22904e+04 3.79005e+01 7.02040e+01 -9.13873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45604e+04 -1.52878e+04 -1.25745e+05 3.12453e+04 -9.45001e+04 Temperature Pressure (bar) Constr. rmsd 2.98876e+02 8.43755e+01 1.91041e-04 DD step 29210499 load imb.: force 22.4% Step Time Lambda 29210500 584210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92067e+03 1.23692e+04 4.19052e+01 5.73228e+01 -9.09504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46299e+04 -1.52740e+04 -1.25465e+05 3.15151e+04 -9.39501e+04 Temperature Pressure (bar) Constr. rmsd 3.01458e+02 -1.09235e+02 1.98710e-04 DD step 29210999 load imb.: force 21.8% Step Time Lambda 29211000 584220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09785e+03 1.21627e+04 5.01967e+01 7.11318e+01 -9.13939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43697e+04 -1.52127e+04 -1.25594e+05 3.09267e+04 -9.46677e+04 Temperature Pressure (bar) Constr. rmsd 2.95829e+02 -7.07403e+00 1.98866e-04 DD step 29211499 load imb.: force 19.1% Step Time Lambda 29211500 584230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04604e+03 1.23446e+04 2.77075e+01 8.36711e+01 -9.13492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44559e+04 -1.52711e+04 -1.25574e+05 3.16668e+04 -9.39074e+04 Temperature Pressure (bar) Constr. rmsd 3.02908e+02 4.99447e+01 1.99157e-04 DD step 29211999 load imb.: force 20.8% Step Time Lambda 29212000 584240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22747e+03 1.23325e+04 5.49223e+01 5.21068e+01 -9.12857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44604e+04 -1.54298e+04 -1.25509e+05 3.16629e+04 -9.38460e+04 Temperature Pressure (bar) Constr. rmsd 3.02871e+02 1.56765e+02 1.98087e-04 DD step 29212499 load imb.: force 20.4% Step Time Lambda 29212500 584250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10567e+03 1.22366e+04 4.29833e+01 6.56735e+01 -9.10224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46379e+04 -1.52845e+04 -1.25494e+05 3.17794e+04 -9.37146e+04 Temperature Pressure (bar) Constr. rmsd 3.03985e+02 2.21101e+01 1.95655e-04 DD step 29212999 load imb.: force 20.1% Step Time Lambda 29213000 584260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00753e+03 1.24326e+04 3.46029e+01 6.59738e+01 -9.07340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52224e+04 -1.54251e+04 -1.25841e+05 3.16356e+04 -9.42052e+04 Temperature Pressure (bar) Constr. rmsd 3.02610e+02 -8.38838e+00 1.96098e-04 DD step 29213499 load imb.: force 16.7% Step Time Lambda 29213500 584270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02769e+03 1.20657e+04 3.68811e+01 6.94432e+01 -9.07853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44986e+04 -1.52917e+04 -1.25376e+05 3.11860e+04 -9.41900e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 1.35371e+01 1.93476e-04 DD step 29213999 load imb.: force 19.4% Step Time Lambda 29214000 584280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93718e+03 1.21054e+04 5.27846e+01 6.83903e+01 -9.14328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47435e+04 -1.51363e+04 -1.26149e+05 3.12478e+04 -9.49011e+04 Temperature Pressure (bar) Constr. rmsd 2.98900e+02 -1.35578e+01 2.00441e-04 DD step 29214499 load imb.: force 23.1% Step Time Lambda 29214500 584290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05637e+03 1.24089e+04 3.40801e+01 6.50728e+01 -9.10510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55451e+04 -1.52744e+04 -1.26306e+05 3.17829e+04 -9.45230e+04 Temperature Pressure (bar) Constr. rmsd 3.04019e+02 5.39020e+01 2.05119e-04 DD step 29214999 load imb.: force 20.1% Step Time Lambda 29215000 584300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11053e+03 1.23345e+04 4.80025e+01 5.88179e+01 -9.06449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53359e+04 -1.52988e+04 -1.25728e+05 3.09863e+04 -9.47414e+04 Temperature Pressure (bar) Constr. rmsd 2.96399e+02 4.41650e+01 2.05812e-04 DD step 29215499 load imb.: force 22.1% Step Time Lambda 29215500 584310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06131e+03 1.21271e+04 3.06972e+01 8.42556e+01 -9.15404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45333e+04 -1.51668e+04 -1.25937e+05 3.15865e+04 -9.43506e+04 Temperature Pressure (bar) Constr. rmsd 3.02140e+02 -6.70823e+01 1.93731e-04 DD step 29215999 load imb.: force 17.3% Step Time Lambda 29216000 584320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00543e+03 1.21302e+04 2.39320e+01 6.06763e+01 -9.11273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41427e+04 -1.51750e+04 -1.25225e+05 3.11541e+04 -9.40708e+04 Temperature Pressure (bar) Constr. rmsd 2.98004e+02 -2.32033e+01 2.02334e-04 DD step 29216499 load imb.: force 19.5% Step Time Lambda 29216500 584330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84919e+03 1.22512e+04 3.01623e+01 5.23540e+01 -9.03280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45873e+04 -1.50877e+04 -1.24820e+05 3.13017e+04 -9.35184e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 -3.78027e+01 1.93641e-04 DD step 29216999 load imb.: force 18.3% Step Time Lambda 29217000 584340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13830e+03 1.22549e+04 2.54427e+01 6.85458e+01 -9.09249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51754e+04 -1.51725e+04 -1.25786e+05 3.15293e+04 -9.42563e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 -3.92188e+01 1.90659e-04 DD step 29217499 load imb.: force 18.1% Step Time Lambda 29217500 584350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22783e+03 1.20380e+04 2.92144e+01 5.60764e+01 -9.10893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47887e+04 -1.52364e+04 -1.25763e+05 3.14350e+04 -9.43283e+04 Temperature Pressure (bar) Constr. rmsd 3.00691e+02 2.16896e+01 1.87348e-04 DD step 29217999 load imb.: force 18.0% Step Time Lambda 29218000 584360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02029e+03 1.24142e+04 4.06070e+01 4.89750e+01 -9.12670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45830e+04 -1.53068e+04 -1.25633e+05 3.10447e+04 -9.45881e+04 Temperature Pressure (bar) Constr. rmsd 2.96958e+02 -1.73059e+01 1.85736e-04 DD step 29218499 load imb.: force 16.8% Step Time Lambda 29218500 584370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94243e+03 1.22095e+04 5.38994e+01 7.73850e+01 -9.10480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40590e+04 -1.51891e+04 -1.25013e+05 3.15127e+04 -9.35002e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 -4.08461e+01 1.96566e-04 DD step 29218999 load imb.: force 17.4% Step Time Lambda 29219000 584380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14837e+03 1.22225e+04 2.85036e+01 5.98618e+01 -9.10373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43908e+04 -1.53575e+04 -1.25326e+05 3.15023e+04 -9.38240e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 -8.08160e+01 1.88456e-04 DD step 29219499 load imb.: force 17.5% Step Time Lambda 29219500 584390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18228e+03 1.21151e+04 3.14873e+01 6.38110e+01 -9.11488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46761e+04 -1.52492e+04 -1.25681e+05 3.10271e+04 -9.46543e+04 Temperature Pressure (bar) Constr. rmsd 2.96790e+02 1.66870e+01 1.81641e-04 DD step 29219999 load imb.: force 19.6% Step Time Lambda 29220000 584400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87856e+03 1.23202e+04 3.59072e+01 6.39573e+01 -9.10232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49553e+04 -1.52228e+04 -1.25903e+05 3.13309e+04 -9.45718e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 1.33458e+02 2.00890e-04 DD step 29220499 load imb.: force 18.6% Step Time Lambda 29220500 584410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22768e+03 1.22946e+04 3.20555e+01 7.10265e+01 -9.13157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42945e+04 -1.51995e+04 -1.25184e+05 3.13544e+04 -9.38300e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 -2.27177e+01 1.90521e-04 DD step 29220999 load imb.: force 17.2% Step Time Lambda 29221000 584420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06164e+03 1.23321e+04 3.16557e+01 6.46621e+01 -9.16609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49091e+04 -1.51790e+04 -1.26259e+05 3.17014e+04 -9.45575e+04 Temperature Pressure (bar) Constr. rmsd 3.03240e+02 4.67649e+01 2.01117e-04 DD step 29221499 load imb.: force 23.5% Step Time Lambda 29221500 584430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02011e+03 1.24576e+04 3.31436e+01 6.43610e+01 -9.13435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51803e+04 -1.52109e+04 -1.26159e+05 3.09698e+04 -9.51897e+04 Temperature Pressure (bar) Constr. rmsd 2.96241e+02 -3.50813e+01 1.80713e-04 DD step 29221999 load imb.: force 18.7% Step Time Lambda 29222000 584440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87196e+03 1.23969e+04 3.79838e+01 7.24607e+01 -9.08334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48835e+04 -1.54066e+04 -1.25744e+05 3.14816e+04 -9.42626e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 -4.96681e+01 1.96316e-04 DD step 29222499 load imb.: force 18.1% Step Time Lambda 29222500 584450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95509e+03 1.23186e+04 1.81065e+01 8.46057e+01 -9.13696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49656e+04 -1.51423e+04 -1.26101e+05 3.16782e+04 -9.44228e+04 Temperature Pressure (bar) Constr. rmsd 3.03017e+02 -1.76614e+01 1.87709e-04 DD step 29222999 load imb.: force 17.1% Step Time Lambda 29223000 584460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95942e+03 1.24439e+04 4.13895e+01 5.16592e+01 -9.12985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45732e+04 -1.52521e+04 -1.25627e+05 3.18126e+04 -9.38148e+04 Temperature Pressure (bar) Constr. rmsd 3.04303e+02 -2.51986e+01 2.05628e-04 DD step 29223499 load imb.: force 28.3% Step Time Lambda 29223500 584470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12232e+03 1.22847e+04 3.61546e+01 5.82326e+01 -9.11636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50547e+04 -1.53124e+04 -1.26029e+05 3.11422e+04 -9.48870e+04 Temperature Pressure (bar) Constr. rmsd 2.97890e+02 -7.06221e+01 1.94803e-04 DD step 29223999 load imb.: force 17.9% Step Time Lambda 29224000 584480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19161e+03 1.23706e+04 4.96118e+01 6.10082e+01 -9.11408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51513e+04 -1.53759e+04 -1.25995e+05 3.15665e+04 -9.44288e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -2.02041e+01 2.02840e-04 DD step 29224499 load imb.: force 20.9% Step Time Lambda 29224500 584490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97457e+03 1.23852e+04 3.53434e+01 3.01423e+01 -9.09281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51968e+04 -1.53243e+04 -1.26024e+05 3.10525e+04 -9.49715e+04 Temperature Pressure (bar) Constr. rmsd 2.97032e+02 4.99897e+01 1.93169e-04 DD step 29224999 load imb.: force 23.5% Step Time Lambda 29225000 584500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90773e+03 1.23594e+04 3.84561e+01 5.88663e+01 -9.05470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53596e+04 -1.52809e+04 -1.25823e+05 3.18641e+04 -9.39590e+04 Temperature Pressure (bar) Constr. rmsd 3.04795e+02 8.26892e-01 2.02843e-04 DD step 29225499 load imb.: force 20.0% Step Time Lambda 29225500 584510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13953e+03 1.20303e+04 3.94021e+01 6.63531e+01 -9.12507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44973e+04 -1.51192e+04 -1.25592e+05 3.20225e+04 -9.35692e+04 Temperature Pressure (bar) Constr. rmsd 3.06311e+02 3.41159e+01 2.09868e-04 DD step 29225999 load imb.: force 20.2% Step Time Lambda 29226000 584520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87582e+03 1.21820e+04 2.87907e+01 7.43502e+01 -9.08096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52689e+04 -1.51593e+04 -1.26077e+05 3.10848e+04 -9.49921e+04 Temperature Pressure (bar) Constr. rmsd 2.97341e+02 5.02733e+01 1.89189e-04 DD step 29226499 load imb.: force 21.6% Step Time Lambda 29226500 584530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11128e+03 1.20999e+04 3.55176e+01 4.98427e+01 -9.10569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52333e+04 -1.53264e+04 -1.26320e+05 3.12013e+04 -9.51188e+04 Temperature Pressure (bar) Constr. rmsd 2.98455e+02 -1.95819e+01 1.89749e-04 DD step 29226999 load imb.: force 18.8% Step Time Lambda 29227000 584540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27263e+03 1.24532e+04 1.95847e+01 7.10513e+01 -9.16634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49620e+04 -1.55120e+04 -1.26321e+05 3.13765e+04 -9.49444e+04 Temperature Pressure (bar) Constr. rmsd 3.00132e+02 -3.46699e+01 2.03126e-04 DD step 29227499 load imb.: force 18.3% Step Time Lambda 29227500 584550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04725e+03 1.22454e+04 2.88336e+01 5.71399e+01 -9.11875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52593e+04 -1.52731e+04 -1.26341e+05 3.11044e+04 -9.52369e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 7.81879e-01 1.96192e-04 DD step 29227999 load imb.: force 20.3% Step Time Lambda 29228000 584560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96951e+03 1.21902e+04 2.58491e+01 6.73085e+01 -9.11989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51567e+04 -1.53604e+04 -1.26463e+05 3.12599e+04 -9.52033e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 7.97713e+01 1.90735e-04 DD step 29228499 load imb.: force 17.8% Step Time Lambda 29228500 584570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06266e+03 1.20981e+04 3.82937e+01 4.05049e+01 -9.05458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49533e+04 -1.51462e+04 -1.25406e+05 3.12538e+04 -9.41520e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 -2.04813e+01 1.85424e-04 DD step 29228999 load imb.: force 23.4% Step Time Lambda 29229000 584580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00405e+03 1.23930e+04 3.37717e+01 5.74874e+01 -9.03480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54205e+04 -1.52662e+04 -1.25546e+05 3.12403e+04 -9.43060e+04 Temperature Pressure (bar) Constr. rmsd 2.98829e+02 3.81984e+01 1.95777e-04 DD step 29229499 load imb.: force 24.8% Step Time Lambda 29229500 584590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10285e+03 1.23092e+04 2.85591e+01 6.53641e+01 -9.14647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51767e+04 -1.53297e+04 -1.26465e+05 3.15288e+04 -9.49364e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 7.73199e+01 2.04757e-04 DD step 29229999 load imb.: force 18.7% Step Time Lambda 29230000 584600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23853e+03 1.22751e+04 4.26588e+01 7.32288e+01 -9.14049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50872e+04 -1.54067e+04 -1.26269e+05 3.17344e+04 -9.45349e+04 Temperature Pressure (bar) Constr. rmsd 3.03555e+02 9.47492e+00 2.06627e-04 DD step 29230499 load imb.: force 18.8% Step Time Lambda 29230500 584610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05053e+03 1.21343e+04 1.81016e+01 4.35171e+01 -9.09118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42135e+04 -1.51914e+04 -1.25070e+05 3.13115e+04 -9.37587e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 -7.47793e+01 1.91286e-04 DD step 29230999 load imb.: force 20.6% Step Time Lambda 29231000 584620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98549e+03 1.22256e+04 3.83579e+01 4.73284e+01 -9.08813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46909e+04 -1.52422e+04 -1.25518e+05 3.12607e+04 -9.42569e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 -4.73601e+01 1.94801e-04 DD step 29231499 load imb.: force 17.7% Step Time Lambda 29231500 584630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13585e+03 1.22737e+04 3.45520e+01 7.68598e+01 -9.09156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51148e+04 -1.52222e+04 -1.25732e+05 3.15053e+04 -9.42263e+04 Temperature Pressure (bar) Constr. rmsd 3.01364e+02 1.22910e+01 2.05804e-04 DD step 29231999 load imb.: force 16.7% Step Time Lambda 29232000 584640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06139e+03 1.25768e+04 5.63691e+01 7.45232e+01 -9.05930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52696e+04 -1.53715e+04 -1.25465e+05 3.16967e+04 -9.37683e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 -5.39064e+01 2.04935e-04 DD step 29232499 load imb.: force 18.2% Step Time Lambda 29232500 584650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15000e+03 1.23053e+04 2.46854e+01 7.12467e+01 -9.09745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49089e+04 -1.54064e+04 -1.25739e+05 3.13495e+04 -9.43891e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 -3.39585e+01 1.97262e-04 DD step 29232999 load imb.: force 18.4% Step Time Lambda 29233000 584660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18613e+03 1.21958e+04 4.86119e+01 6.00377e+01 -9.16972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47358e+04 -1.52526e+04 -1.26195e+05 3.16943e+04 -9.45007e+04 Temperature Pressure (bar) Constr. rmsd 3.03171e+02 -4.00073e+01 1.94916e-04 DD step 29233499 load imb.: force 20.7% Step Time Lambda 29233500 584670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07875e+03 1.23444e+04 3.72518e+01 6.93321e+01 -9.09207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50510e+04 -1.52945e+04 -1.25736e+05 3.13976e+04 -9.43388e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 5.93393e+01 1.96192e-04 DD step 29233999 load imb.: force 20.0% Step Time Lambda 29234000 584680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29429e+03 1.22419e+04 2.45736e+01 6.90088e+01 -9.16781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47405e+04 -1.52115e+04 -1.26000e+05 3.15844e+04 -9.44160e+04 Temperature Pressure (bar) Constr. rmsd 3.02120e+02 9.69135e+00 1.98124e-04 DD step 29234499 load imb.: force 18.6% Step Time Lambda 29234500 584690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99235e+03 1.21387e+04 3.44797e+01 5.44596e+01 -9.08748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48620e+04 -1.51414e+04 -1.25658e+05 3.11352e+04 -9.45231e+04 Temperature Pressure (bar) Constr. rmsd 2.97823e+02 -3.85331e+01 1.93302e-04 DD step 29234999 load imb.: force 18.1% Step Time Lambda 29235000 584700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95488e+03 1.22750e+04 3.51425e+01 5.26928e+01 -9.12431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44486e+04 -1.51095e+04 -1.25484e+05 3.12869e+04 -9.41966e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 6.16689e+01 1.83414e-04 DD step 29235499 load imb.: force 17.7% Step Time Lambda 29235500 584710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13082e+03 1.23009e+04 2.68428e+01 6.71701e+01 -9.07231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48134e+04 -1.54084e+04 -1.25419e+05 3.18642e+04 -9.35549e+04 Temperature Pressure (bar) Constr. rmsd 3.04797e+02 9.19436e+00 2.00691e-04 DD step 29235999 load imb.: force 17.2% Step Time Lambda 29236000 584720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90680e+03 1.23682e+04 3.00532e+01 6.72678e+01 -9.11480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54398e+04 -1.51330e+04 -1.26348e+05 3.12549e+04 -9.50936e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 -6.56212e+01 1.82133e-04 DD step 29236499 load imb.: force 19.1% Step Time Lambda 29236500 584730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89860e+03 1.20093e+04 4.63081e+01 6.65319e+01 -9.13090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45589e+04 -1.50104e+04 -1.25857e+05 3.10936e+04 -9.47639e+04 Temperature Pressure (bar) Constr. rmsd 2.97425e+02 5.81392e+01 1.90562e-04 DD step 29236999 load imb.: force 17.6% Step Time Lambda 29237000 584740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14460e+03 1.22239e+04 3.74675e+01 6.16709e+01 -9.08799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44088e+04 -1.52828e+04 -1.25104e+05 3.12335e+04 -9.38703e+04 Temperature Pressure (bar) Constr. rmsd 2.98764e+02 -3.77917e+01 2.00418e-04 DD step 29237499 load imb.: force 20.4% Step Time Lambda 29237500 584750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04523e+03 1.24708e+04 4.40694e+01 8.42736e+01 -9.14788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47433e+04 -1.52680e+04 -1.25846e+05 3.13480e+04 -9.44977e+04 Temperature Pressure (bar) Constr. rmsd 2.99859e+02 -4.08049e+01 1.90983e-04 DD step 29237999 load imb.: force 19.8% Step Time Lambda 29238000 584760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97814e+03 1.23050e+04 4.18477e+01 4.29073e+01 -9.13950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50636e+04 -1.52398e+04 -1.26331e+05 3.15710e+04 -9.47596e+04 Temperature Pressure (bar) Constr. rmsd 3.01992e+02 5.07143e+01 1.90971e-04 DD step 29238499 load imb.: force 17.7% Step Time Lambda 29238500 584770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13161e+03 1.21349e+04 3.44675e+01 7.14963e+01 -9.13740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44165e+04 -1.53588e+04 -1.25777e+05 3.12750e+04 -9.45019e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 -4.93302e+01 2.03642e-04 DD step 29238999 load imb.: force 18.7% Step Time Lambda 29239000 584780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94896e+03 1.20947e+04 3.41077e+01 4.51241e+01 -9.07729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45856e+04 -1.51583e+04 -1.25394e+05 3.12492e+04 -9.41446e+04 Temperature Pressure (bar) Constr. rmsd 2.98914e+02 -4.18737e+01 1.94986e-04 DD step 29239499 load imb.: force 18.6% Step Time Lambda 29239500 584790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08853e+03 1.23715e+04 2.69861e+01 5.66189e+01 -9.09354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49333e+04 -1.53842e+04 -1.25709e+05 3.13651e+04 -9.43442e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 -4.38604e+01 1.90142e-04 DD step 29239999 load imb.: force 20.3% Step Time Lambda 29240000 584800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24567e+03 1.23787e+04 3.96771e+01 6.34648e+01 -9.07998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53705e+04 -1.55177e+04 -1.25960e+05 3.07870e+04 -9.51735e+04 Temperature Pressure (bar) Constr. rmsd 2.94493e+02 -1.08792e+02 1.92344e-04 DD step 29240499 load imb.: force 18.3% Step Time Lambda 29240500 584810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96510e+03 1.22262e+04 2.61116e+01 8.53035e+01 -9.11714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47449e+04 -1.52963e+04 -1.25910e+05 3.15002e+04 -9.44098e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 7.45528e+01 2.03136e-04 DD step 29240999 load imb.: force 18.1% Step Time Lambda 29241000 584820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00117e+03 1.23901e+04 2.95747e+01 3.53450e+01 -9.10443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48839e+04 -1.52697e+04 -1.25742e+05 3.13164e+04 -9.44254e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 -2.59461e+00 1.91565e-04 DD step 29241499 load imb.: force 20.1% Step Time Lambda 29241500 584830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88274e+03 1.21654e+04 2.01213e+01 6.57356e+01 -9.10220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46840e+04 -1.51836e+04 -1.25756e+05 3.13688e+04 -9.43869e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 -4.19897e+00 1.88636e-04 DD step 29241999 load imb.: force 20.7% Step Time Lambda 29242000 584840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02637e+03 1.22835e+04 3.12904e+01 7.82020e+01 -9.15450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49688e+04 -1.52234e+04 -1.26318e+05 3.15971e+04 -9.47207e+04 Temperature Pressure (bar) Constr. rmsd 3.02242e+02 2.83012e+01 1.97161e-04 DD step 29242499 load imb.: force 19.8% Step Time Lambda 29242500 584850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98249e+03 1.21245e+04 2.15279e+01 5.88142e+01 -9.12760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45369e+04 -1.50875e+04 -1.25713e+05 3.12515e+04 -9.44615e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 8.17962e+01 1.99363e-04 DD step 29242999 load imb.: force 19.5% Step Time Lambda 29243000 584860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91301e+03 1.23234e+04 3.15685e+01 6.87486e+01 -9.09585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52391e+04 -1.53697e+04 -1.26231e+05 3.14223e+04 -9.48083e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -1.12272e+02 1.77301e-04 DD step 29243499 load imb.: force 19.1% Step Time Lambda 29243500 584870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90777e+03 1.21652e+04 2.91117e+01 6.78978e+01 -9.06925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48999e+04 -1.51583e+04 -1.25581e+05 3.14694e+04 -9.41114e+04 Temperature Pressure (bar) Constr. rmsd 3.01021e+02 2.83695e+01 1.79001e-04 DD step 29243999 load imb.: force 18.5% Step Time Lambda 29244000 584880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97479e+03 1.20671e+04 3.57861e+01 7.49462e+01 -9.13400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41612e+04 -1.51858e+04 -1.25534e+05 3.08308e+04 -9.47036e+04 Temperature Pressure (bar) Constr. rmsd 2.94912e+02 -4.27145e+01 1.86541e-04 DD step 29244499 load imb.: force 19.2% Step Time Lambda 29244500 584890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18350e+03 1.22135e+04 3.82507e+01 8.68284e+01 -9.12054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45046e+04 -1.53225e+04 -1.25510e+05 3.09792e+04 -9.45311e+04 Temperature Pressure (bar) Constr. rmsd 2.96331e+02 6.41442e-01 1.97249e-04 DD step 29244999 load imb.: force 18.1% Step Time Lambda 29245000 584900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07804e+03 1.21204e+04 2.24726e+01 6.07232e+01 -9.15019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42157e+04 -1.52106e+04 -1.25647e+05 3.09425e+04 -9.47040e+04 Temperature Pressure (bar) Constr. rmsd 2.95980e+02 -1.75730e+00 1.82890e-04 DD step 29245499 load imb.: force 21.4% Step Time Lambda 29245500 584910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01128e+03 1.21452e+04 4.42734e+01 5.97703e+01 -9.10699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51060e+04 -1.52764e+04 -1.26192e+05 3.17055e+04 -9.44862e+04 Temperature Pressure (bar) Constr. rmsd 3.03278e+02 6.49522e+01 2.05996e-04 DD step 29245999 load imb.: force 22.7% Step Time Lambda 29246000 584920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86582e+03 1.22598e+04 4.66445e+01 7.77383e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45984e+04 -1.52473e+04 -1.25654e+05 3.07822e+04 -9.48714e+04 Temperature Pressure (bar) Constr. rmsd 2.94447e+02 -2.06954e+01 1.97550e-04 DD step 29246499 load imb.: force 24.5% Step Time Lambda 29246500 584930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17315e+03 1.20383e+04 4.04879e+01 7.11863e+01 -9.10484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41159e+04 -1.51806e+04 -1.25022e+05 3.13157e+04 -9.37062e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 4.49598e+01 1.90988e-04 DD step 29246999 load imb.: force 21.5% Step Time Lambda 29247000 584940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94060e+03 1.21232e+04 3.49519e+01 6.34883e+01 -9.11958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40901e+04 -1.51683e+04 -1.25292e+05 3.12765e+04 -9.40154e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 -7.80982e+00 1.91908e-04 DD step 29247499 load imb.: force 18.6% Step Time Lambda 29247500 584950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19227e+03 1.23730e+04 3.31933e+01 7.75933e+01 -9.13052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52330e+04 -1.52936e+04 -1.26156e+05 3.13393e+04 -9.48164e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 -7.50519e+01 1.93851e-04 DD step 29247999 load imb.: force 20.8% Step Time Lambda 29248000 584960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07497e+03 1.24111e+04 4.70056e+01 6.40521e+01 -9.16612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48360e+04 -1.53791e+04 -1.26279e+05 3.15237e+04 -9.47555e+04 Temperature Pressure (bar) Constr. rmsd 3.01539e+02 -4.54855e+01 2.09361e-04 DD step 29248499 load imb.: force 19.0% Step Time Lambda 29248500 584970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95387e+03 1.24492e+04 3.01167e+01 6.70769e+01 -9.10018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50478e+04 -1.53223e+04 -1.25872e+05 3.13619e+04 -9.45098e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 3.89906e+00 1.99396e-04 DD step 29248999 load imb.: force 22.9% Step Time Lambda 29249000 584980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04403e+03 1.22579e+04 4.83338e+01 4.93385e+01 -9.07069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52598e+04 -1.52224e+04 -1.25790e+05 3.12611e+04 -9.45284e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 -5.35968e+01 1.90160e-04 DD step 29249499 load imb.: force 24.0% Step Time Lambda 29249500 584990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93690e+03 1.23557e+04 2.83900e+01 4.38983e+01 -9.08786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48116e+04 -1.52293e+04 -1.25555e+05 3.11422e+04 -9.44125e+04 Temperature Pressure (bar) Constr. rmsd 2.97891e+02 1.34881e+00 1.92356e-04 DD step 29249999 load imb.: force 19.0% Step Time Lambda 29250000 585000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18698e+03 1.21562e+04 1.63364e+01 5.66533e+01 -9.16922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43085e+04 -1.52467e+04 -1.25831e+05 3.15614e+04 -9.42700e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 -9.25959e+01 1.97359e-04 DD step 29250499 load imb.: force 24.0% Step Time Lambda 29250500 585010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16852e+03 1.23807e+04 3.49996e+01 4.88574e+01 -9.06106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51139e+04 -1.52674e+04 -1.25359e+05 3.13122e+04 -9.40466e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 2.52443e+01 1.84271e-04 DD step 29250999 load imb.: force 22.3% Step Time Lambda 29251000 585020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24349e+03 1.21582e+04 3.02955e+01 4.67995e+01 -9.16511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47005e+04 -1.53279e+04 -1.26201e+05 3.13386e+04 -9.48620e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 -7.67566e+01 1.90055e-04 DD step 29251499 load imb.: force 22.1% Step Time Lambda 29251500 585030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01244e+03 1.22125e+04 3.97704e+01 6.13313e+01 -9.07814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48671e+04 -1.53769e+04 -1.25699e+05 3.12774e+04 -9.44219e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 -2.75051e+01 1.91864e-04 DD step 29251999 load imb.: force 18.3% Step Time Lambda 29252000 585040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08469e+03 1.21887e+04 4.21918e+01 5.43530e+01 -9.14141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47918e+04 -1.54805e+04 -1.26316e+05 3.14432e+04 -9.48732e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 -2.74066e+01 1.99067e-04 DD step 29252499 load imb.: force 19.1% Step Time Lambda 29252500 585050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88651e+03 1.23312e+04 4.61185e+01 4.96871e+01 -9.09699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53438e+04 -1.52982e+04 -1.26298e+05 3.12025e+04 -9.50960e+04 Temperature Pressure (bar) Constr. rmsd 2.98467e+02 1.61280e+01 2.03349e-04 DD step 29252999 load imb.: force 18.6% Step Time Lambda 29253000 585060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01483e+03 1.21542e+04 2.87214e+01 5.52685e+01 -9.14500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44715e+04 -1.50798e+04 -1.25748e+05 3.13047e+04 -9.44436e+04 Temperature Pressure (bar) Constr. rmsd 2.99445e+02 -1.07855e+01 1.93226e-04 DD step 29253499 load imb.: force 19.5% Step Time Lambda 29253500 585070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16459e+03 1.23845e+04 4.79087e+01 5.72544e+01 -9.09434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48638e+04 -1.52252e+04 -1.25378e+05 3.12861e+04 -9.40920e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 2.99290e+01 1.90540e-04 DD step 29253999 load imb.: force 19.2% Step Time Lambda 29254000 585080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02529e+03 1.22541e+04 3.32114e+01 4.89924e+01 -9.14918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42127e+04 -1.53362e+04 -1.25679e+05 3.14752e+04 -9.42040e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 1.57474e+01 2.01847e-04 DD step 29254499 load imb.: force 19.9% Step Time Lambda 29254500 585090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85860e+03 1.24169e+04 3.64603e+01 7.05648e+01 -9.13797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49072e+04 -1.52917e+04 -1.26196e+05 3.10844e+04 -9.51116e+04 Temperature Pressure (bar) Constr. rmsd 2.97337e+02 -6.58788e+01 1.83684e-04 DD step 29254999 load imb.: force 19.8% Step Time Lambda 29255000 585100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02881e+03 1.22300e+04 2.47536e+01 4.36980e+01 -9.13510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46492e+04 -1.52416e+04 -1.25915e+05 3.15452e+04 -9.43694e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 -6.27037e+00 1.91662e-04 DD step 29255499 load imb.: force 19.9% Step Time Lambda 29255500 585110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90265e+03 1.21555e+04 3.84104e+01 7.09459e+01 -9.09020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46952e+04 -1.51772e+04 -1.25607e+05 3.12025e+04 -9.44045e+04 Temperature Pressure (bar) Constr. rmsd 2.98467e+02 -3.12025e+01 2.02806e-04 DD step 29255999 load imb.: force 19.0% Step Time Lambda 29256000 585120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99826e+03 1.22426e+04 2.87443e+01 6.50128e+01 -9.10626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44754e+04 -1.52258e+04 -1.25429e+05 3.10801e+04 -9.43490e+04 Temperature Pressure (bar) Constr. rmsd 2.97296e+02 5.50258e+01 1.94489e-04 DD step 29256499 load imb.: force 20.1% Step Time Lambda 29256500 585130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07610e+03 1.23662e+04 2.69773e+01 8.43198e+01 -9.06981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47882e+04 -1.52538e+04 -1.25186e+05 3.12519e+04 -9.39346e+04 Temperature Pressure (bar) Constr. rmsd 2.98939e+02 -5.99785e+01 1.97767e-04 DD step 29256999 load imb.: force 21.2% Step Time Lambda 29257000 585140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07004e+03 1.22365e+04 4.39579e+01 5.36025e+01 -9.15348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46278e+04 -1.51331e+04 -1.25892e+05 3.13924e+04 -9.44991e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -7.19260e+01 1.96581e-04 DD step 29257499 load imb.: force 23.7% Step Time Lambda 29257500 585150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23880e+03 1.22996e+04 2.98254e+01 7.31277e+01 -9.12242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43393e+04 -1.54484e+04 -1.25371e+05 3.12258e+04 -9.41449e+04 Temperature Pressure (bar) Constr. rmsd 2.98690e+02 1.09104e+01 1.95765e-04 DD step 29257999 load imb.: force 18.9% Step Time Lambda 29258000 585160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16453e+03 1.23794e+04 2.17574e+01 5.75648e+01 -9.11571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45540e+04 -1.52848e+04 -1.25373e+05 3.13584e+04 -9.40142e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 5.21260e+01 1.91824e-04 DD step 29258499 load imb.: force 18.6% Step Time Lambda 29258500 585170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86687e+03 1.20344e+04 3.85724e+01 4.17579e+01 -9.12894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48075e+04 -1.51539e+04 -1.26269e+05 3.19157e+04 -9.43535e+04 Temperature Pressure (bar) Constr. rmsd 3.05289e+02 2.28158e+01 2.04812e-04 DD step 29258999 load imb.: force 22.0% Step Time Lambda 29259000 585180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00318e+03 1.21412e+04 2.18437e+01 7.95203e+01 -9.05701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46338e+04 -1.52674e+04 -1.25226e+05 3.09963e+04 -9.42292e+04 Temperature Pressure (bar) Constr. rmsd 2.96495e+02 6.89918e+01 1.93931e-04 DD step 29259499 load imb.: force 21.2% Step Time Lambda 29259500 585190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90054e+03 1.21919e+04 3.30455e+01 5.88717e+01 -9.09663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46778e+04 -1.52344e+04 -1.25694e+05 3.17437e+04 -9.39504e+04 Temperature Pressure (bar) Constr. rmsd 3.03644e+02 1.07364e+02 1.97794e-04 DD step 29259999 load imb.: force 18.7% Step Time Lambda 29260000 585200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06331e+03 1.23261e+04 2.37564e+01 5.56950e+01 -9.10129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47571e+04 -1.53155e+04 -1.25617e+05 3.15968e+04 -9.40198e+04 Temperature Pressure (bar) Constr. rmsd 3.02239e+02 -3.37097e+01 2.01117e-04 DD step 29260499 load imb.: force 17.8% Step Time Lambda 29260500 585210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91713e+03 1.21488e+04 1.51992e+01 9.16490e+01 -9.12873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44190e+04 -1.51140e+04 -1.25647e+05 3.11621e+04 -9.44854e+04 Temperature Pressure (bar) Constr. rmsd 2.98080e+02 -4.12121e+01 1.87390e-04 DD step 29260999 load imb.: force 19.0% Step Time Lambda 29261000 585220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93804e+03 1.23336e+04 3.58504e+01 5.53911e+01 -9.14623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41116e+04 -1.52510e+04 -1.25462e+05 3.13331e+04 -9.41290e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 8.63814e+00 1.87612e-04 DD step 29261499 load imb.: force 20.6% Step Time Lambda 29261500 585230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19763e+03 1.20479e+04 2.10702e+01 6.54854e+01 -9.11626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40643e+04 -1.52072e+04 -1.25102e+05 3.09626e+04 -9.41395e+04 Temperature Pressure (bar) Constr. rmsd 2.96172e+02 -3.46597e+01 1.90861e-04 DD step 29261999 load imb.: force 17.5% Step Time Lambda 29262000 585240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02804e+03 1.20861e+04 2.60579e+01 7.17824e+01 -9.08463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44207e+04 -1.52026e+04 -1.25258e+05 3.13422e+04 -9.39154e+04 Temperature Pressure (bar) Constr. rmsd 2.99804e+02 -4.55527e+01 1.93532e-04 DD step 29262499 load imb.: force 20.0% Step Time Lambda 29262500 585250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12497e+03 1.23969e+04 2.64423e+01 4.79355e+01 -9.08997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51344e+04 -1.53613e+04 -1.25799e+05 3.16536e+04 -9.41455e+04 Temperature Pressure (bar) Constr. rmsd 3.02782e+02 3.58836e+01 2.02627e-04 DD step 29262999 load imb.: force 25.0% Step Time Lambda 29263000 585260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16749e+03 1.21786e+04 2.16974e+01 4.50458e+01 -9.10492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43110e+04 -1.52102e+04 -1.25158e+05 3.17097e+04 -9.34479e+04 Temperature Pressure (bar) Constr. rmsd 3.03318e+02 5.84676e+01 1.93523e-04 DD step 29263499 load imb.: force 18.4% Step Time Lambda 29263500 585270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03724e+03 1.22253e+04 4.06637e+01 6.92810e+01 -9.12009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44668e+04 -1.52545e+04 -1.25550e+05 3.16092e+04 -9.39405e+04 Temperature Pressure (bar) Constr. rmsd 3.02358e+02 -9.00849e+01 1.95119e-04 DD step 29263999 load imb.: force 18.1% Step Time Lambda 29264000 585280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08901e+03 1.22720e+04 2.44585e+01 5.77137e+01 -9.06383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53577e+04 -1.51446e+04 -1.25697e+05 3.16079e+04 -9.40895e+04 Temperature Pressure (bar) Constr. rmsd 3.02345e+02 1.01420e+02 1.95212e-04 DD step 29264499 load imb.: force 24.0% Step Time Lambda 29264500 585290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09261e+03 1.22661e+04 1.89722e+01 7.56823e+01 -9.06978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48186e+04 -1.54771e+04 -1.25540e+05 3.16055e+04 -9.39346e+04 Temperature Pressure (bar) Constr. rmsd 3.02322e+02 8.66221e+01 2.01216e-04 DD step 29264999 load imb.: force 18.7% Step Time Lambda 29265000 585300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00272e+03 1.21474e+04 3.98980e+01 4.02415e+01 -9.08362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49604e+04 -1.52385e+04 -1.25805e+05 3.19769e+04 -9.38279e+04 Temperature Pressure (bar) Constr. rmsd 3.05875e+02 -5.70965e+01 2.07159e-04 DD step 29265499 load imb.: force 18.5% Step Time Lambda 29265500 585310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14983e+03 1.21718e+04 2.63743e+01 7.60423e+01 -9.10875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49935e+04 -1.52604e+04 -1.25917e+05 3.11873e+04 -9.47301e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 -9.16194e+01 1.92377e-04 DD step 29265999 load imb.: force 18.8% Step Time Lambda 29266000 585320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10155e+03 1.21619e+04 3.56561e+01 6.32875e+01 -9.08299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45001e+04 -1.51995e+04 -1.25167e+05 3.14094e+04 -9.37577e+04 Temperature Pressure (bar) Constr. rmsd 3.00446e+02 -7.19594e+01 1.92037e-04 DD step 29266499 load imb.: force 21.4% Step Time Lambda 29266500 585330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94153e+03 1.23107e+04 1.67117e+01 6.38275e+01 -9.07866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47978e+04 -1.51524e+04 -1.25404e+05 3.13126e+04 -9.40914e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 -1.94639e+01 1.96699e-04 DD step 29266999 load imb.: force 19.0% Step Time Lambda 29267000 585340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02274e+03 1.24168e+04 2.41482e+01 6.78634e+01 -9.09173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47431e+04 -1.51854e+04 -1.25314e+05 3.14378e+04 -9.38763e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 -2.31625e+01 2.02662e-04 DD step 29267499 load imb.: force 18.5% Step Time Lambda 29267500 585350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00339e+03 1.24202e+04 2.42995e+01 5.55904e+01 -9.06783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46200e+04 -1.52311e+04 -1.25026e+05 3.15647e+04 -9.34611e+04 Temperature Pressure (bar) Constr. rmsd 3.01932e+02 1.49618e+01 1.96799e-04 DD step 29267999 load imb.: force 21.4% Step Time Lambda 29268000 585360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23501e+03 1.21640e+04 2.07386e+01 6.13817e+01 -9.16809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50236e+04 -1.52839e+04 -1.26507e+05 3.18841e+04 -9.46232e+04 Temperature Pressure (bar) Constr. rmsd 3.04987e+02 -4.17430e+01 1.95134e-04 DD step 29268499 load imb.: force 17.8% Step Time Lambda 29268500 585370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11935e+03 1.21866e+04 4.04734e+01 7.22833e+01 -9.11300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44167e+04 -1.53858e+04 -1.25514e+05 3.15554e+04 -9.39582e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 -1.39636e+02 2.03789e-04 DD step 29268999 load imb.: force 20.4% Step Time Lambda 29269000 585380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98635e+03 1.20689e+04 2.57632e+01 4.45429e+01 -9.10802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51886e+04 -1.53188e+04 -1.26462e+05 3.13955e+04 -9.50666e+04 Temperature Pressure (bar) Constr. rmsd 3.00314e+02 3.38345e+01 1.90585e-04 DD step 29269499 load imb.: force 21.4% Step Time Lambda 29269500 585390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18134e+03 1.20835e+04 3.08065e+01 6.48393e+01 -9.06240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49607e+04 -1.52310e+04 -1.25455e+05 3.10199e+04 -9.44353e+04 Temperature Pressure (bar) Constr. rmsd 2.96720e+02 2.06650e+01 1.97361e-04 DD step 29269999 load imb.: force 19.4% Step Time Lambda 29270000 585400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21567e+03 1.20157e+04 4.83910e+01 7.86487e+01 -9.15302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40681e+04 -1.51867e+04 -1.25427e+05 3.17112e+04 -9.37154e+04 Temperature Pressure (bar) Constr. rmsd 3.03333e+02 1.93988e+01 2.07339e-04 DD step 29270499 load imb.: force 21.6% Step Time Lambda 29270500 585410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22038e+03 1.23519e+04 3.06788e+01 7.97266e+01 -9.09646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46376e+04 -1.52605e+04 -1.25180e+05 3.13473e+04 -9.38327e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 2.79894e+00 2.01191e-04 DD step 29270999 load imb.: force 17.8% Step Time Lambda 29271000 585420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21593e+03 1.22850e+04 2.75849e+01 8.16697e+01 -9.14910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47743e+04 -1.53065e+04 -1.25962e+05 3.12758e+04 -9.46858e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 -1.00693e+02 2.00020e-04 DD step 29271499 load imb.: force 18.1% Step Time Lambda 29271500 585430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08843e+03 1.24264e+04 2.13269e+01 6.22221e+01 -9.02601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54009e+04 -1.54468e+04 -1.25509e+05 3.15247e+04 -9.39847e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 5.00122e+01 1.95746e-04 DD step 29271999 load imb.: force 19.2% Step Time Lambda 29272000 585440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88421e+03 1.22389e+04 1.66361e+01 4.49617e+01 -9.09268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51974e+04 -1.52942e+04 -1.26234e+05 3.11508e+04 -9.50830e+04 Temperature Pressure (bar) Constr. rmsd 2.97973e+02 1.60914e+01 1.83785e-04 DD step 29272499 load imb.: force 17.1% Step Time Lambda 29272500 585450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89142e+03 1.23622e+04 2.93319e+01 5.62435e+01 -9.14209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51856e+04 -1.52080e+04 -1.26475e+05 3.20012e+04 -9.44740e+04 Temperature Pressure (bar) Constr. rmsd 3.06107e+02 -5.02240e+00 1.99332e-04 DD step 29272999 load imb.: force 21.3% Step Time Lambda 29273000 585460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91272e+03 1.22615e+04 2.37538e+01 6.58923e+01 -9.18850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43836e+04 -1.51592e+04 -1.26164e+05 3.14516e+04 -9.47124e+04 Temperature Pressure (bar) Constr. rmsd 3.00850e+02 -8.07237e+01 1.95696e-04 DD step 29273499 load imb.: force 19.1% Step Time Lambda 29273500 585470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14434e+03 1.22893e+04 5.04252e+01 6.11081e+01 -9.12996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42793e+04 -1.52005e+04 -1.25234e+05 3.14901e+04 -9.37442e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 -2.57283e+01 1.90169e-04 DD step 29273999 load imb.: force 19.5% Step Time Lambda 29274000 585480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37944e+03 1.22580e+04 2.41162e+01 5.93856e+01 -9.10980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51732e+04 -1.52846e+04 -1.25835e+05 3.18806e+04 -9.39542e+04 Temperature Pressure (bar) Constr. rmsd 3.04954e+02 8.80543e+01 1.89817e-04 DD step 29274499 load imb.: force 18.8% Step Time Lambda 29274500 585490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06518e+03 1.20640e+04 2.82749e+01 7.74785e+01 -9.12732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40903e+04 -1.50966e+04 -1.25225e+05 3.12154e+04 -9.40098e+04 Temperature Pressure (bar) Constr. rmsd 2.98590e+02 -4.14842e+01 1.88411e-04 DD step 29274999 load imb.: force 18.6% Step Time Lambda 29275000 585500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26343e+03 1.22201e+04 3.17477e+01 4.63197e+01 -9.19025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47390e+04 -1.52542e+04 -1.26334e+05 3.13767e+04 -9.49574e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 -8.95866e+01 2.10020e-04 DD step 29275499 load imb.: force 19.1% Step Time Lambda 29275500 585510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10832e+03 1.23384e+04 2.90082e+01 5.63967e+01 -9.12053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47723e+04 -1.52793e+04 -1.25725e+05 3.12448e+04 -9.44800e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 5.92528e+00 1.89031e-04 DD step 29275999 load imb.: force 24.6% Step Time Lambda 29276000 585520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05995e+03 1.21833e+04 2.00663e+01 5.41645e+01 -9.14405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46015e+04 -1.52513e+04 -1.25976e+05 3.09957e+04 -9.49801e+04 Temperature Pressure (bar) Constr. rmsd 2.96489e+02 3.52335e+01 1.86869e-04 DD step 29276499 load imb.: force 25.7% Step Time Lambda 29276500 585530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02280e+03 1.21557e+04 2.54950e+01 6.40786e+01 -9.03974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47238e+04 -1.51790e+04 -1.25032e+05 3.13804e+04 -9.36517e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 -1.55327e+01 1.97903e-04 DD step 29276999 load imb.: force 21.8% Step Time Lambda 29277000 585540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17812e+03 1.23265e+04 3.71030e+01 6.38657e+01 -9.10483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48751e+04 -1.54156e+04 -1.25733e+05 3.11768e+04 -9.45566e+04 Temperature Pressure (bar) Constr. rmsd 2.98221e+02 -5.60183e+01 1.83695e-04 DD step 29277499 load imb.: force 19.7% Step Time Lambda 29277500 585550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17482e+03 1.20483e+04 1.67316e+01 5.90074e+01 -9.08935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40446e+04 -1.52400e+04 -1.24879e+05 3.14987e+04 -9.33806e+04 Temperature Pressure (bar) Constr. rmsd 3.01300e+02 2.59685e+00 1.89686e-04 DD step 29277999 load imb.: force 19.4% Step Time Lambda 29278000 585560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08872e+03 1.26233e+04 2.96056e+01 6.36238e+01 -9.11606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51573e+04 -1.53943e+04 -1.25907e+05 3.14590e+04 -9.44479e+04 Temperature Pressure (bar) Constr. rmsd 3.00921e+02 1.74097e+01 1.98612e-04 DD step 29278499 load imb.: force 21.8% Step Time Lambda 29278500 585570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99475e+03 1.23346e+04 1.52439e+01 5.53493e+01 -9.11546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49599e+04 -1.52139e+04 -1.25929e+05 3.12637e+04 -9.46649e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 5.09714e+01 1.88360e-04 DD step 29278999 load imb.: force 21.8% Step Time Lambda 29279000 585580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86609e+03 1.23508e+04 3.52277e+01 6.81308e+01 -9.04346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54170e+04 -1.52655e+04 -1.25797e+05 3.15783e+04 -9.42186e+04 Temperature Pressure (bar) Constr. rmsd 3.02061e+02 3.07408e+01 1.95879e-04 DD step 29279499 load imb.: force 20.3% Step Time Lambda 29279500 585590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98680e+03 1.22227e+04 5.09609e+01 3.96287e+01 -9.11586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48110e+04 -1.52825e+04 -1.25952e+05 3.10924e+04 -9.48597e+04 Temperature Pressure (bar) Constr. rmsd 2.97414e+02 7.35252e-01 1.96194e-04 DD step 29279999 load imb.: force 19.0% Step Time Lambda 29280000 585600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11275e+03 1.23262e+04 2.29841e+01 4.24935e+01 -9.17507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50943e+04 -1.53048e+04 -1.26645e+05 3.13765e+04 -9.52690e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 3.45838e+00 1.98422e-04 DD step 29280499 load imb.: force 23.6% Step Time Lambda 29280500 585610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07466e+03 1.22407e+04 2.49463e+01 8.85094e+01 -9.12209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42121e+04 -1.53282e+04 -1.25332e+05 3.12303e+04 -9.41021e+04 Temperature Pressure (bar) Constr. rmsd 2.98733e+02 7.19252e+01 1.99710e-04 DD step 29280999 load imb.: force 18.2% Step Time Lambda 29281000 585620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05602e+03 1.23006e+04 4.35206e+01 6.34942e+01 -9.13397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49566e+04 -1.52577e+04 -1.26090e+05 3.15007e+04 -9.45898e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 5.59083e+00 1.94260e-04 DD step 29281499 load imb.: force 22.6% Step Time Lambda 29281500 585630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99059e+03 1.23168e+04 2.17184e+01 6.81483e+01 -9.11888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46761e+04 -1.51519e+04 -1.25619e+05 3.10754e+04 -9.45440e+04 Temperature Pressure (bar) Constr. rmsd 2.97251e+02 -8.60912e+01 1.96098e-04 DD step 29281999 load imb.: force 21.1% Step Time Lambda 29282000 585640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15103e+03 1.21573e+04 2.72854e+01 6.76702e+01 -9.11017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50647e+04 -1.52130e+04 -1.25976e+05 3.13055e+04 -9.46707e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 -2.91396e+01 1.91913e-04 DD step 29282499 load imb.: force 21.2% Step Time Lambda 29282500 585650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91751e+03 1.23135e+04 1.96877e+01 5.14574e+01 -9.11355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48829e+04 -1.51717e+04 -1.25888e+05 3.14982e+04 -9.43897e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 3.71802e+00 1.87809e-04 DD step 29282999 load imb.: force 18.7% Step Time Lambda 29283000 585660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98242e+03 1.24418e+04 1.92616e+01 8.15833e+01 -9.12774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46057e+04 -1.53477e+04 -1.25706e+05 3.16924e+04 -9.40133e+04 Temperature Pressure (bar) Constr. rmsd 3.03153e+02 2.71778e+01 2.03009e-04 DD step 29283499 load imb.: force 22.4% Step Time Lambda 29283500 585670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05026e+03 1.22309e+04 2.44672e+01 5.00740e+01 -9.08613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52414e+04 -1.52582e+04 -1.26005e+05 3.13024e+04 -9.47029e+04 Temperature Pressure (bar) Constr. rmsd 2.99423e+02 1.14024e+02 1.96972e-04 DD step 29283999 load imb.: force 23.0% Step Time Lambda 29284000 585680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90088e+03 1.23001e+04 2.53388e+01 6.29326e+01 -9.10666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46586e+04 -1.53372e+04 -1.25773e+05 3.16658e+04 -9.41073e+04 Temperature Pressure (bar) Constr. rmsd 3.02899e+02 -4.14377e+01 1.92247e-04 DD step 29284499 load imb.: force 19.7% Step Time Lambda 29284500 585690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88498e+03 1.21508e+04 2.03680e+01 8.26054e+01 -9.08511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42439e+04 -1.52348e+04 -1.25191e+05 3.13875e+04 -9.38035e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 -6.52677e+01 1.88364e-04 DD step 29284999 load imb.: force 23.6% Step Time Lambda 29285000 585700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20431e+03 1.22297e+04 2.46378e+01 6.20302e+01 -9.09849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47498e+04 -1.54015e+04 -1.25616e+05 3.14685e+04 -9.41470e+04 Temperature Pressure (bar) Constr. rmsd 3.01011e+02 4.88602e+01 1.96606e-04 DD step 29285499 load imb.: force 20.5% Step Time Lambda 29285500 585710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16284e+03 1.23255e+04 2.84257e+01 8.67614e+01 -9.09858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53179e+04 -1.53793e+04 -1.26080e+05 3.15300e+04 -9.45497e+04 Temperature Pressure (bar) Constr. rmsd 3.01600e+02 8.80591e+01 1.96655e-04 DD step 29285999 load imb.: force 17.6% Step Time Lambda 29286000 585720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05710e+03 1.24452e+04 3.79348e+01 4.90252e+01 -9.12612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53702e+04 -1.53652e+04 -1.26407e+05 3.11528e+04 -9.52545e+04 Temperature Pressure (bar) Constr. rmsd 2.97992e+02 7.78762e+01 1.95917e-04 DD step 29286499 load imb.: force 23.3% Step Time Lambda 29286500 585730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01128e+03 1.22816e+04 2.65897e+01 4.69410e+01 -9.16691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48716e+04 -1.52924e+04 -1.26467e+05 3.13621e+04 -9.51046e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 -3.33850e+01 1.89576e-04 DD step 29286999 load imb.: force 23.2% Step Time Lambda 29287000 585740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93031e+03 1.23858e+04 2.56705e+01 8.00725e+01 -9.09134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47572e+04 -1.52748e+04 -1.25524e+05 3.16507e+04 -9.38729e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 -2.95294e+01 1.87649e-04 DD step 29287499 load imb.: force 23.2% Step Time Lambda 29287500 585750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14754e+03 1.23713e+04 1.56057e+01 3.37540e+01 -9.12430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45122e+04 -1.53179e+04 -1.25505e+05 3.15232e+04 -9.39817e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 -4.31613e+01 1.96845e-04 DD step 29287999 load imb.: force 21.5% Step Time Lambda 29288000 585760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10983e+03 1.23686e+04 3.63233e+01 5.61869e+01 -9.10168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49562e+04 -1.53735e+04 -1.25776e+05 3.20648e+04 -9.37108e+04 Temperature Pressure (bar) Constr. rmsd 3.06716e+02 2.50419e+01 2.23881e-04 DD step 29288499 load imb.: force 20.8% Step Time Lambda 29288500 585770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11555e+03 1.22216e+04 1.73471e+01 4.96498e+01 -9.07209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50090e+04 -1.52763e+04 -1.25602e+05 3.15687e+04 -9.40332e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 8.08013e+01 2.02536e-04 DD step 29288999 load imb.: force 17.8% Step Time Lambda 29289000 585780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04649e+03 1.22556e+04 3.74858e+01 6.33144e+01 -9.14543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46679e+04 -1.51674e+04 -1.25887e+05 3.17053e+04 -9.41813e+04 Temperature Pressure (bar) Constr. rmsd 3.03276e+02 1.75996e+01 2.02739e-04 DD step 29289499 load imb.: force 18.7% Step Time Lambda 29289500 585790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25774e+03 1.23119e+04 3.93786e+01 6.68980e+01 -9.13913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42336e+04 -1.52475e+04 -1.25196e+05 3.15279e+04 -9.36685e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 3.51568e+01 2.03777e-04 DD step 29289999 load imb.: force 20.3% Step Time Lambda 29290000 585800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88982e+03 1.22980e+04 3.28336e+01 7.41180e+01 -9.14928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42252e+04 -1.51279e+04 -1.25551e+05 3.15576e+04 -9.39935e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 2.44842e+01 1.98002e-04 DD step 29290499 load imb.: force 22.2% Step Time Lambda 29290500 585810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04863e+03 1.21971e+04 3.85811e+01 6.34295e+01 -9.11611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43251e+04 -1.51911e+04 -1.25330e+05 3.15364e+04 -9.37932e+04 Temperature Pressure (bar) Constr. rmsd 3.01661e+02 -1.20103e+02 2.09081e-04 DD step 29290999 load imb.: force 18.0% Step Time Lambda 29291000 585820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03387e+03 1.22149e+04 3.44127e+01 6.29721e+01 -9.13375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41519e+04 -1.50959e+04 -1.25239e+05 3.16195e+04 -9.36197e+04 Temperature Pressure (bar) Constr. rmsd 3.02455e+02 2.30707e+01 1.92617e-04 DD step 29291499 load imb.: force 21.0% Step Time Lambda 29291500 585830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05154e+03 1.23002e+04 2.29619e+01 4.76829e+01 -9.12617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50678e+04 -1.53077e+04 -1.26215e+05 3.21727e+04 -9.40421e+04 Temperature Pressure (bar) Constr. rmsd 3.07748e+02 1.20410e+02 1.94494e-04 DD step 29291999 load imb.: force 19.7% Step Time Lambda 29292000 585840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00081e+03 1.21634e+04 2.69084e+01 6.00962e+01 -9.08345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43696e+04 -1.51769e+04 -1.25130e+05 3.14971e+04 -9.36327e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 2.55310e+01 1.96032e-04 DD step 29292499 load imb.: force 19.9% Step Time Lambda 29292500 585850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83241e+03 1.22564e+04 3.26232e+01 5.72599e+01 -9.08881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47776e+04 -1.51516e+04 -1.25639e+05 3.12718e+04 -9.43668e+04 Temperature Pressure (bar) Constr. rmsd 2.99130e+02 1.11496e+01 1.96069e-04 DD step 29292999 load imb.: force 21.3% Step Time Lambda 29293000 585860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93039e+03 1.23066e+04 3.74630e+01 4.17239e+01 -9.14037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43150e+04 -1.52025e+04 -1.25605e+05 3.11694e+04 -9.44357e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 -1.03697e+02 1.98025e-04 DD step 29293499 load imb.: force 16.5% Step Time Lambda 29293500 585870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20452e+03 1.23334e+04 3.80455e+01 1.00181e+02 -9.10935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45421e+04 -1.53019e+04 -1.25261e+05 3.17412e+04 -9.35201e+04 Temperature Pressure (bar) Constr. rmsd 3.03620e+02 -2.73672e+01 1.95977e-04 DD step 29293999 load imb.: force 20.7% Step Time Lambda 29294000 585880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11252e+03 1.22390e+04 3.62793e+01 4.35212e+01 -9.14016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50144e+04 -1.53299e+04 -1.26315e+05 3.12838e+04 -9.50307e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 -3.37752e+01 1.99232e-04 DD step 29294499 load imb.: force 17.4% Step Time Lambda 29294500 585890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01768e+03 1.24317e+04 4.23733e+01 6.36016e+01 -9.07557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54482e+04 -1.53379e+04 -1.25986e+05 3.11509e+04 -9.48355e+04 Temperature Pressure (bar) Constr. rmsd 2.97974e+02 -1.30636e+01 1.97309e-04 DD step 29294999 load imb.: force 15.9% Step Time Lambda 29295000 585900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10664e+03 1.22287e+04 3.18306e+01 6.04704e+01 -9.06210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51257e+04 -1.53282e+04 -1.25647e+05 3.22806e+04 -9.33666e+04 Temperature Pressure (bar) Constr. rmsd 3.08780e+02 5.97104e+01 2.07365e-04 DD step 29295499 load imb.: force 20.7% Step Time Lambda 29295500 585910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92483e+03 1.22889e+04 3.15177e+01 4.67734e+01 -9.08415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42461e+04 -1.51595e+04 -1.24955e+05 3.11010e+04 -9.38542e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 -1.10389e+02 1.78472e-04 DD step 29295999 load imb.: force 25.0% Step Time Lambda 29296000 585920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18344e+03 1.22936e+04 3.73379e+01 5.60833e+01 -9.09258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48966e+04 -1.52848e+04 -1.25537e+05 3.14790e+04 -9.40576e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 1.31851e+01 1.91478e-04 DD step 29296499 load imb.: force 20.2% Step Time Lambda 29296500 585930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15019e+03 1.24369e+04 3.35088e+01 5.90779e+01 -9.12438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56019e+04 -1.53981e+04 -1.26564e+05 3.16367e+04 -9.49274e+04 Temperature Pressure (bar) Constr. rmsd 3.02620e+02 1.42989e+01 1.96335e-04 DD step 29296999 load imb.: force 20.8% Step Time Lambda 29297000 585940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21087e+03 1.22231e+04 3.27641e+01 5.39460e+01 -9.09010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51661e+04 -1.52409e+04 -1.25787e+05 3.17088e+04 -9.40786e+04 Temperature Pressure (bar) Constr. rmsd 3.03310e+02 -1.12975e+00 2.08624e-04 DD step 29297499 load imb.: force 18.5% Step Time Lambda 29297500 585950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09571e+03 1.23984e+04 3.18234e+01 4.21566e+01 -9.17313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43398e+04 -1.52560e+04 -1.25759e+05 3.16139e+04 -9.41452e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 -1.65218e+01 1.89362e-04 DD step 29297999 load imb.: force 19.5% Step Time Lambda 29298000 585960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02194e+03 1.20627e+04 2.32166e+01 4.79571e+01 -9.09527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38417e+04 -1.52258e+04 -1.24864e+05 3.11805e+04 -9.36838e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 -1.06746e+02 1.93378e-04 DD step 29298499 load imb.: force 22.2% Step Time Lambda 29298500 585970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28004e+03 1.24090e+04 2.98469e+01 6.88943e+01 -9.11676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53483e+04 -1.55505e+04 -1.26279e+05 3.14513e+04 -9.48272e+04 Temperature Pressure (bar) Constr. rmsd 3.00847e+02 -4.26048e+01 1.90212e-04 DD step 29298999 load imb.: force 20.4% Step Time Lambda 29299000 585980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14174e+03 1.21143e+04 3.35616e+01 4.54806e+01 -9.08759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45946e+04 -1.53566e+04 -1.25492e+05 3.14241e+04 -9.40679e+04 Temperature Pressure (bar) Constr. rmsd 3.00587e+02 2.83171e+01 2.02898e-04 DD step 29299499 load imb.: force 22.3% Step Time Lambda 29299500 585990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91818e+03 1.23872e+04 2.76833e+01 6.51311e+01 -9.07883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46119e+04 -1.52271e+04 -1.25229e+05 3.13680e+04 -9.38612e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 3.51049e+01 2.02248e-04 DD step 29299999 load imb.: force 20.4% Step Time Lambda 29300000 586000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12794e+03 1.23369e+04 2.66295e+01 6.14544e+01 -9.10327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50692e+04 -1.53465e+04 -1.25896e+05 3.10987e+04 -9.47968e+04 Temperature Pressure (bar) Constr. rmsd 2.97475e+02 -9.08179e+01 1.97500e-04 DD step 29300499 load imb.: force 18.5% Step Time Lambda 29300500 586010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94736e+03 1.21882e+04 2.36260e+01 5.98367e+01 -9.11181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52299e+04 -1.52552e+04 -1.26384e+05 3.12634e+04 -9.51208e+04 Temperature Pressure (bar) Constr. rmsd 2.99050e+02 -4.43317e+00 1.97714e-04 DD step 29300999 load imb.: force 23.1% Step Time Lambda 29301000 586020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10255e+03 1.21200e+04 1.69256e+01 5.87879e+01 -9.09668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43049e+04 -1.51452e+04 -1.25119e+05 3.11823e+04 -9.39363e+04 Temperature Pressure (bar) Constr. rmsd 2.98274e+02 3.83373e+01 1.86546e-04 Writing checkpoint, step 29301145 at Fri Nov 28 07:47:35 2014 DD step 29301499 load imb.: force 21.6% Step Time Lambda 29301500 586030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23385e+03 1.21950e+04 3.55230e+01 5.34769e+01 -9.14860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51266e+04 -1.53994e+04 -1.26494e+05 3.15439e+04 -9.49503e+04 Temperature Pressure (bar) Constr. rmsd 3.01733e+02 7.81780e+00 2.03040e-04 DD step 29301999 load imb.: force 18.4% Step Time Lambda 29302000 586040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89510e+03 1.25315e+04 3.94017e+01 6.69764e+01 -9.11018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49844e+04 -1.53834e+04 -1.25937e+05 3.17406e+04 -9.41960e+04 Temperature Pressure (bar) Constr. rmsd 3.03615e+02 8.20903e+01 2.12463e-04 DD step 29302499 load imb.: force 22.5% Step Time Lambda 29302500 586050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90084e+03 1.23950e+04 3.01581e+01 6.81591e+01 -9.06411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50755e+04 -1.53250e+04 -1.25647e+05 3.13420e+04 -9.43054e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 8.58317e+01 2.11899e-04 DD step 29302999 load imb.: force 22.7% Step Time Lambda 29303000 586060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20220e+03 1.23909e+04 3.03814e+01 5.62249e+01 -9.06994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53023e+04 -1.54481e+04 -1.25770e+05 3.17370e+04 -9.40332e+04 Temperature Pressure (bar) Constr. rmsd 3.03580e+02 5.00595e+01 2.03297e-04 DD step 29303499 load imb.: force 19.2% Step Time Lambda 29303500 586070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12940e+03 1.20831e+04 4.40372e+01 6.46944e+01 -9.07089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44423e+04 -1.51483e+04 -1.24978e+05 3.15532e+04 -9.34251e+04 Temperature Pressure (bar) Constr. rmsd 3.01822e+02 3.69321e+01 1.91461e-04 DD step 29303999 load imb.: force 23.2% Step Time Lambda 29304000 586080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01677e+03 1.24120e+04 4.14188e+01 7.67066e+01 -9.16740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46684e+04 -1.51948e+04 -1.25990e+05 3.15524e+04 -9.44380e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 4.79049e+01 1.96264e-04 DD step 29304499 load imb.: force 20.7% Step Time Lambda 29304500 586090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16492e+03 1.22623e+04 2.38853e+01 7.17533e+01 -9.09942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44521e+04 -1.53654e+04 -1.25289e+05 3.15447e+04 -9.37442e+04 Temperature Pressure (bar) Constr. rmsd 3.01740e+02 3.90147e+01 1.90941e-04 DD step 29304999 load imb.: force 23.8% Step Time Lambda 29305000 586100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17060e+03 1.20838e+04 3.09069e+01 5.63194e+01 -9.12817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40838e+04 -1.51871e+04 -1.25211e+05 3.08888e+04 -9.43223e+04 Temperature Pressure (bar) Constr. rmsd 2.95466e+02 -2.65744e+01 1.91452e-04 DD step 29305499 load imb.: force 20.4% Step Time Lambda 29305500 586110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14484e+03 1.21173e+04 4.14928e+01 5.93664e+01 -9.11031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38239e+04 -1.51696e+04 -1.24734e+05 3.18840e+04 -9.28495e+04 Temperature Pressure (bar) Constr. rmsd 3.04986e+02 -3.12520e+01 2.09851e-04 DD step 29305999 load imb.: force 21.3% Step Time Lambda 29306000 586120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92783e+03 1.23885e+04 1.88754e+01 6.30280e+01 -9.10915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51262e+04 -1.53853e+04 -1.26205e+05 3.17070e+04 -9.44977e+04 Temperature Pressure (bar) Constr. rmsd 3.03293e+02 8.44502e+00 2.00816e-04 DD step 29306499 load imb.: force 19.8% Step Time Lambda 29306500 586130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27095e+03 1.23744e+04 3.37062e+01 4.88239e+01 -9.12513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51193e+04 -1.53844e+04 -1.26027e+05 3.13605e+04 -9.46665e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 6.65855e+01 1.99528e-04 DD step 29306999 load imb.: force 19.2% Step Time Lambda 29307000 586140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28864e+03 1.21280e+04 3.17313e+01 5.54122e+01 -9.15919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49369e+04 -1.52471e+04 -1.26272e+05 3.15346e+04 -9.47375e+04 Temperature Pressure (bar) Constr. rmsd 3.01644e+02 -2.65969e+01 2.12403e-04 DD step 29307499 load imb.: force 19.9% Step Time Lambda 29307500 586150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02672e+03 1.22272e+04 2.02850e+01 6.36322e+01 -9.10866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48746e+04 -1.53038e+04 -1.25927e+05 3.19298e+04 -9.39975e+04 Temperature Pressure (bar) Constr. rmsd 3.05424e+02 2.53115e+01 2.00241e-04 DD step 29307999 load imb.: force 18.9% Step Time Lambda 29308000 586160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15770e+03 1.21607e+04 4.52769e+01 5.23763e+01 -9.08661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47465e+04 -1.52783e+04 -1.25475e+05 3.13357e+04 -9.41392e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 7.18925e+01 1.90801e-04 DD step 29308499 load imb.: force 22.2% Step Time Lambda 29308500 586170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09873e+03 1.22455e+04 3.36136e+01 6.31748e+01 -9.10524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46925e+04 -1.52770e+04 -1.25581e+05 3.17513e+04 -9.38297e+04 Temperature Pressure (bar) Constr. rmsd 3.03716e+02 -4.38792e+01 2.00211e-04 DD step 29308999 load imb.: force 20.1% Step Time Lambda 29309000 586180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10951e+03 1.22887e+04 2.33138e+01 7.38617e+01 -9.16552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41882e+04 -1.52962e+04 -1.25644e+05 3.13935e+04 -9.42507e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 -2.80943e+01 1.95201e-04 DD step 29309499 load imb.: force 17.4% Step Time Lambda 29309500 586190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08426e+03 1.24127e+04 2.63862e+01 6.70624e+01 -9.12788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54724e+04 -1.54810e+04 -1.26642e+05 3.13043e+04 -9.53375e+04 Temperature Pressure (bar) Constr. rmsd 2.99441e+02 -5.95634e+01 1.85386e-04 DD step 29309999 load imb.: force 19.2% Step Time Lambda 29310000 586200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21204e+03 1.21226e+04 3.02117e+01 7.52885e+01 -9.12321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45296e+04 -1.53152e+04 -1.25637e+05 3.15966e+04 -9.40401e+04 Temperature Pressure (bar) Constr. rmsd 3.02237e+02 -1.63392e+01 1.98379e-04 DD step 29310499 load imb.: force 22.2% Step Time Lambda 29310500 586210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19527e+03 1.23175e+04 4.49299e+01 7.62418e+01 -9.11869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47755e+04 -1.53175e+04 -1.25646e+05 3.17175e+04 -9.39284e+04 Temperature Pressure (bar) Constr. rmsd 3.03393e+02 -8.18120e+01 2.05161e-04 DD step 29310999 load imb.: force 21.4% Step Time Lambda 29311000 586220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31752e+03 1.20635e+04 3.50506e+01 5.98059e+01 -9.14931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48228e+04 -1.52310e+04 -1.26071e+05 3.16409e+04 -9.44301e+04 Temperature Pressure (bar) Constr. rmsd 3.02661e+02 4.50703e+01 1.85129e-04 DD step 29311499 load imb.: force 18.1% Step Time Lambda 29311500 586230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07770e+03 1.22034e+04 3.05292e+01 5.49913e+01 -9.08958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53440e+04 -1.53202e+04 -1.26193e+05 3.14758e+04 -9.47176e+04 Temperature Pressure (bar) Constr. rmsd 3.01081e+02 -6.83939e+01 2.04387e-04 DD step 29311999 load imb.: force 19.1% Step Time Lambda 29312000 586240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01005e+03 1.21646e+04 2.48168e+01 5.86062e+01 -9.11842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40754e+04 -1.51490e+04 -1.25151e+05 3.17071e+04 -9.34434e+04 Temperature Pressure (bar) Constr. rmsd 3.03294e+02 -3.81547e+01 2.03081e-04 DD step 29312499 load imb.: force 18.4% Step Time Lambda 29312500 586250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00274e+03 1.23001e+04 3.19945e+01 6.00074e+01 -9.10103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49028e+04 -1.52159e+04 -1.25734e+05 3.16152e+04 -9.41189e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 1.08706e+02 1.99579e-04 DD step 29312999 load imb.: force 16.7% Step Time Lambda 29313000 586260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19538e+03 1.21524e+04 4.45887e+01 5.07399e+01 -9.14329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46866e+04 -1.53331e+04 -1.26009e+05 3.09850e+04 -9.50244e+04 Temperature Pressure (bar) Constr. rmsd 2.96386e+02 -3.98081e+01 2.02715e-04 DD step 29313499 load imb.: force 20.3% Step Time Lambda 29313500 586270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06177e+03 1.23815e+04 3.11500e+01 7.57642e+01 -9.10151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48328e+04 -1.52927e+04 -1.25590e+05 3.11475e+04 -9.44429e+04 Temperature Pressure (bar) Constr. rmsd 2.97941e+02 -4.95429e+01 2.02297e-04 DD step 29313999 load imb.: force 20.0% Step Time Lambda 29314000 586280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92645e+03 1.23889e+04 4.54515e+01 6.12501e+01 -9.12793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49133e+04 -1.53252e+04 -1.26096e+05 3.08586e+04 -9.52371e+04 Temperature Pressure (bar) Constr. rmsd 2.95178e+02 -8.54767e+01 1.88228e-04 DD step 29314499 load imb.: force 19.4% Step Time Lambda 29314500 586290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03342e+03 1.22118e+04 2.77410e+01 3.95615e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49304e+04 -1.52371e+04 -1.25938e+05 3.11584e+04 -9.47793e+04 Temperature Pressure (bar) Constr. rmsd 2.98046e+02 1.63773e+01 1.93536e-04 DD step 29314999 load imb.: force 21.3% Step Time Lambda 29315000 586300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05278e+03 1.23534e+04 3.43097e+01 5.27700e+01 -9.15018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43561e+04 -1.53797e+04 -1.25744e+05 3.11650e+04 -9.45793e+04 Temperature Pressure (bar) Constr. rmsd 2.98109e+02 -1.50744e+01 1.93292e-04 DD step 29315499 load imb.: force 22.5% Step Time Lambda 29315500 586310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90546e+03 1.22127e+04 2.41982e+01 6.03654e+01 -9.07319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56721e+04 -1.54012e+04 -1.26602e+05 3.12705e+04 -9.53319e+04 Temperature Pressure (bar) Constr. rmsd 2.99117e+02 1.01407e+02 1.97441e-04 DD step 29315999 load imb.: force 24.1% Step Time Lambda 29316000 586320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07664e+03 1.19577e+04 2.48517e+01 5.23308e+01 -9.10127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48226e+04 -1.50705e+04 -1.25794e+05 3.16110e+04 -9.41832e+04 Temperature Pressure (bar) Constr. rmsd 3.02375e+02 2.14729e+01 1.93830e-04 DD step 29316499 load imb.: force 19.6% Step Time Lambda 29316500 586330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03712e+03 1.22716e+04 2.43281e+01 6.14406e+01 -9.08803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43956e+04 -1.52919e+04 -1.25173e+05 3.14748e+04 -9.36985e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 5.63449e+00 1.94490e-04 DD step 29316999 load imb.: force 23.8% Step Time Lambda 29317000 586340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04257e+03 1.27305e+04 3.50466e+01 4.73400e+01 -9.16860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50665e+04 -1.54259e+04 -1.26323e+05 3.13792e+04 -9.49437e+04 Temperature Pressure (bar) Constr. rmsd 3.00158e+02 -1.69372e+02 1.94719e-04 DD step 29317499 load imb.: force 20.8% Step Time Lambda 29317500 586350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00685e+03 1.22856e+04 2.88020e+01 8.23192e+01 -9.13310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42813e+04 -1.52470e+04 -1.25456e+05 3.11331e+04 -9.43226e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 5.62028e+01 1.90910e-04 DD step 29317999 load imb.: force 20.3% Step Time Lambda 29318000 586360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07348e+03 1.24028e+04 3.04828e+01 1.04488e+02 -9.11087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57762e+04 -1.53999e+04 -1.26674e+05 3.12277e+04 -9.54459e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 -6.22090e+00 1.88227e-04 DD step 29318499 load imb.: force 17.8% Step Time Lambda 29318500 586370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30977e+03 1.21929e+04 3.78724e+01 7.78639e+01 -9.14372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46133e+04 -1.53948e+04 -1.25827e+05 3.13580e+04 -9.44688e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 5.25373e+01 1.88839e-04 DD step 29318999 load imb.: force 20.8% Step Time Lambda 29319000 586380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92314e+03 1.19391e+04 2.09001e+01 4.74136e+01 -9.09492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50771e+04 -1.52454e+04 -1.26341e+05 3.13316e+04 -9.50095e+04 Temperature Pressure (bar) Constr. rmsd 2.99702e+02 3.16735e+01 1.95983e-04 DD step 29319499 load imb.: force 18.3% Step Time Lambda 29319500 586390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22116e+03 1.21676e+04 2.54414e+01 6.61043e+01 -9.10592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49628e+04 -1.52904e+04 -1.25832e+05 3.09752e+04 -9.48568e+04 Temperature Pressure (bar) Constr. rmsd 2.96293e+02 5.35713e+01 1.92704e-04 DD step 29319999 load imb.: force 21.2% Step Time Lambda 29320000 586400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10735e+03 1.20909e+04 2.45348e+01 5.21875e+01 -9.10005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45869e+04 -1.52251e+04 -1.25538e+05 3.12472e+04 -9.42904e+04 Temperature Pressure (bar) Constr. rmsd 2.98894e+02 -1.02389e+01 1.91602e-04 DD step 29320499 load imb.: force 20.7% Step Time Lambda 29320500 586410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04751e+03 1.21652e+04 2.48715e+01 6.20293e+01 -9.12291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44218e+04 -1.53597e+04 -1.25711e+05 3.13175e+04 -9.43935e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 -2.49273e+01 1.93242e-04 DD step 29320999 load imb.: force 21.7% Step Time Lambda 29321000 586420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17132e+03 1.22820e+04 2.57499e+01 8.63951e+01 -9.06779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52359e+04 -1.52576e+04 -1.25606e+05 3.18806e+04 -9.37252e+04 Temperature Pressure (bar) Constr. rmsd 3.04954e+02 1.96847e+01 2.01142e-04 DD step 29321499 load imb.: force 23.0% Step Time Lambda 29321500 586430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12367e+03 1.21738e+04 2.09197e+01 7.26182e+01 -9.06434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52475e+04 -1.53518e+04 -1.25852e+05 3.19878e+04 -9.38638e+04 Temperature Pressure (bar) Constr. rmsd 3.05979e+02 -2.18723e+01 1.91128e-04 DD step 29321999 load imb.: force 17.5% Step Time Lambda 29322000 586440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07094e+03 1.22916e+04 2.83243e+01 6.83560e+01 -9.08395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44759e+04 -1.52185e+04 -1.25075e+05 3.10873e+04 -9.39874e+04 Temperature Pressure (bar) Constr. rmsd 2.97365e+02 7.39979e+01 1.85905e-04 DD step 29322499 load imb.: force 21.3% Step Time Lambda 29322500 586450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89163e+03 1.20771e+04 4.74994e+01 5.91612e+01 -9.08849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50051e+04 -1.51771e+04 -1.25992e+05 3.17783e+04 -9.42134e+04 Temperature Pressure (bar) Constr. rmsd 3.03975e+02 5.68369e+01 1.96943e-04 DD step 29322999 load imb.: force 18.1% Step Time Lambda 29323000 586460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16166e+03 1.21778e+04 3.46666e+01 5.94044e+01 -9.14462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41753e+04 -1.51553e+04 -1.25343e+05 3.14216e+04 -9.39217e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 4.14328e+01 1.99168e-04 DD step 29323499 load imb.: force 18.2% Step Time Lambda 29323500 586470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05907e+03 1.23671e+04 2.51047e+01 5.88415e+01 -9.10653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54718e+04 -1.53721e+04 -1.26399e+05 3.14794e+04 -9.49198e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 5.76745e+01 2.04507e-04 DD step 29323999 load imb.: force 25.2% Step Time Lambda 29324000 586480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08072e+03 1.24411e+04 3.28136e+01 7.19981e+01 -9.11670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45036e+04 -1.53321e+04 -1.25376e+05 3.13527e+04 -9.40232e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 -1.07195e+02 1.85412e-04 DD step 29324499 load imb.: force 18.9% Step Time Lambda 29324500 586490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13201e+03 1.23106e+04 2.22189e+01 7.12107e+01 -9.11830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51067e+04 -1.52217e+04 -1.25975e+05 3.18595e+04 -9.41158e+04 Temperature Pressure (bar) Constr. rmsd 3.04752e+02 5.03825e+01 2.03692e-04 DD step 29324999 load imb.: force 19.8% Step Time Lambda 29325000 586500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12665e+03 1.22365e+04 2.73814e+01 5.61626e+01 -9.14076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43607e+04 -1.52827e+04 -1.25604e+05 3.14150e+04 -9.41894e+04 Temperature Pressure (bar) Constr. rmsd 3.00500e+02 -7.19910e+01 1.96275e-04 DD step 29325499 load imb.: force 23.4% Step Time Lambda 29325500 586510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19247e+03 1.22864e+04 4.31336e+01 6.75576e+01 -9.11370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51413e+04 -1.54586e+04 -1.26147e+05 3.09639e+04 -9.51834e+04 Temperature Pressure (bar) Constr. rmsd 2.96184e+02 -5.02126e+01 1.87570e-04 DD step 29325999 load imb.: force 21.0% Step Time Lambda 29326000 586520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92601e+03 1.22953e+04 2.81945e+01 5.31077e+01 -9.16102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48183e+04 -1.51519e+04 -1.26278e+05 3.18671e+04 -9.44107e+04 Temperature Pressure (bar) Constr. rmsd 3.04824e+02 -5.41679e+01 1.96892e-04 DD step 29326499 load imb.: force 20.3% Step Time Lambda 29326500 586530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36735e+03 1.24082e+04 3.85577e+01 6.79882e+01 -9.15414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56723e+04 -1.55658e+04 -1.26897e+05 3.14245e+04 -9.54730e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 -5.34254e+01 1.91030e-04 DD step 29326999 load imb.: force 18.4% Step Time Lambda 29327000 586540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19647e+03 1.22945e+04 4.42375e+01 8.00827e+01 -9.11161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48056e+04 -1.52934e+04 -1.25600e+05 3.09498e+04 -9.46500e+04 Temperature Pressure (bar) Constr. rmsd 2.96049e+02 3.84751e+01 1.89670e-04 DD step 29327499 load imb.: force 19.7% Step Time Lambda 29327500 586550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29485e+03 1.23562e+04 4.41973e+01 8.42818e+01 -9.12517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44050e+04 -1.53206e+04 -1.25198e+05 3.16530e+04 -9.35447e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 -3.98979e+01 1.87348e-04 DD step 29327999 load imb.: force 18.8% Step Time Lambda 29328000 586560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16441e+03 1.23404e+04 3.63116e+01 5.74235e+01 -9.10452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53619e+04 -1.53267e+04 -1.26135e+05 3.09608e+04 -9.51744e+04 Temperature Pressure (bar) Constr. rmsd 2.96155e+02 8.04842e+01 1.99818e-04 DD step 29328499 load imb.: force 18.5% Step Time Lambda 29328500 586570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06349e+03 1.22395e+04 3.75851e+01 6.50976e+01 -9.10993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47681e+04 -1.53704e+04 -1.25832e+05 3.14107e+04 -9.44214e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 -7.04685e-01 2.02513e-04 DD step 29328999 load imb.: force 16.8% Step Time Lambda 29329000 586580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11741e+03 1.21867e+04 2.48606e+01 5.71851e+01 -9.10318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48939e+04 -1.53138e+04 -1.25853e+05 3.10070e+04 -9.48463e+04 Temperature Pressure (bar) Constr. rmsd 2.96598e+02 -4.10325e+01 1.97100e-04 DD step 29329499 load imb.: force 20.3% Step Time Lambda 29329500 586590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00459e+03 1.21560e+04 3.12713e+01 7.01452e+01 -9.10715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45255e+04 -1.51623e+04 -1.25497e+05 3.14657e+04 -9.40315e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 -3.62296e+01 2.00283e-04 DD step 29329999 load imb.: force 19.6% Step Time Lambda 29330000 586600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83392e+03 1.21497e+04 2.84616e+01 6.85018e+01 -9.11846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46135e+04 -1.53632e+04 -1.26081e+05 3.19515e+04 -9.41292e+04 Temperature Pressure (bar) Constr. rmsd 3.05631e+02 -9.08162e+01 2.00250e-04 DD step 29330499 load imb.: force 19.0% Step Time Lambda 29330500 586610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04554e+03 1.22676e+04 3.00941e+01 4.77336e+01 -9.07592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50629e+04 -1.53466e+04 -1.25778e+05 3.14438e+04 -9.43340e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 1.19844e+01 2.08118e-04 DD step 29330999 load imb.: force 17.0% Step Time Lambda 29331000 586620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13340e+03 1.23053e+04 4.13315e+01 7.50802e+01 -9.11443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51865e+04 -1.53975e+04 -1.26173e+05 3.13499e+04 -9.48233e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 3.82185e+01 1.87918e-04 DD step 29331499 load imb.: force 18.7% Step Time Lambda 29331500 586630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09266e+03 1.21456e+04 2.35372e+01 6.97049e+01 -9.13258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43996e+04 -1.52009e+04 -1.25595e+05 3.13713e+04 -9.42235e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 1.13139e+02 1.88268e-04 DD step 29331999 load imb.: force 20.6% Step Time Lambda 29332000 586640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97155e+03 1.20031e+04 1.86352e+01 8.95995e+01 -9.14489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41575e+04 -1.52002e+04 -1.25724e+05 3.18177e+04 -9.39061e+04 Temperature Pressure (bar) Constr. rmsd 3.04352e+02 5.40210e-01 1.83433e-04 DD step 29332499 load imb.: force 18.6% Step Time Lambda 29332500 586650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89550e+03 1.22000e+04 1.94415e+01 4.11631e+01 -9.10032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46349e+04 -1.51533e+04 -1.25635e+05 3.09431e+04 -9.46922e+04 Temperature Pressure (bar) Constr. rmsd 2.95986e+02 8.87596e+01 2.02081e-04 DD step 29332999 load imb.: force 19.6% Step Time Lambda 29333000 586660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12520e+03 1.21863e+04 3.37976e+01 6.54244e+01 -9.10338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45788e+04 -1.53114e+04 -1.25513e+05 3.10396e+04 -9.44736e+04 Temperature Pressure (bar) Constr. rmsd 2.96909e+02 -1.16879e+01 1.91934e-04 DD step 29333499 load imb.: force 20.0% Step Time Lambda 29333500 586670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16019e+03 1.21613e+04 2.80156e+01 5.45075e+01 -9.11826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44944e+04 -1.52879e+04 -1.25561e+05 3.15639e+04 -9.39970e+04 Temperature Pressure (bar) Constr. rmsd 3.01924e+02 1.02577e+02 1.90121e-04 DD step 29333999 load imb.: force 18.9% Step Time Lambda 29334000 586680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19428e+03 1.24661e+04 2.20215e+01 5.81882e+01 -9.15617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53214e+04 -1.53943e+04 -1.26537e+05 3.11101e+04 -9.54267e+04 Temperature Pressure (bar) Constr. rmsd 2.97583e+02 3.45878e+01 1.98509e-04 DD step 29334499 load imb.: force 17.5% Step Time Lambda 29334500 586690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14547e+03 1.21262e+04 3.41281e+01 8.52440e+01 -9.13291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53831e+04 -1.51783e+04 -1.26499e+05 3.15112e+04 -9.49883e+04 Temperature Pressure (bar) Constr. rmsd 3.01420e+02 4.06775e+01 1.91323e-04 DD step 29334999 load imb.: force 21.3% Step Time Lambda 29335000 586700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93851e+03 1.20873e+04 3.42123e+01 4.20690e+01 -9.11233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50201e+04 -1.51359e+04 -1.26177e+05 3.15754e+04 -9.46019e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 -1.43777e+01 1.99210e-04 DD step 29335499 load imb.: force 17.9% Step Time Lambda 29335500 586710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03731e+03 1.22739e+04 3.58770e+01 8.19238e+01 -9.08994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42535e+04 -1.52357e+04 -1.24960e+05 3.12338e+04 -9.37257e+04 Temperature Pressure (bar) Constr. rmsd 2.98766e+02 5.75793e+01 2.05070e-04 DD step 29335999 load imb.: force 19.0% Step Time Lambda 29336000 586720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00969e+03 1.21325e+04 3.37360e+01 6.35867e+01 -9.08148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50556e+04 -1.52327e+04 -1.25864e+05 3.17320e+04 -9.41317e+04 Temperature Pressure (bar) Constr. rmsd 3.03532e+02 2.43449e+01 1.99766e-04 DD step 29336499 load imb.: force 20.4% Step Time Lambda 29336500 586730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07296e+03 1.21834e+04 4.38169e+01 7.38334e+01 -9.08841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48525e+04 -1.54310e+04 -1.25794e+05 3.14624e+04 -9.43311e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 3.11239e+01 1.99137e-04 DD step 29336999 load imb.: force 18.4% Step Time Lambda 29337000 586740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15916e+03 1.24116e+04 3.44244e+01 3.10851e+01 -9.04685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49166e+04 -1.54083e+04 -1.25157e+05 3.13732e+04 -9.37839e+04 Temperature Pressure (bar) Constr. rmsd 3.00100e+02 -1.36869e+01 2.05267e-04 DD step 29337499 load imb.: force 23.0% Step Time Lambda 29337500 586750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99800e+03 1.23703e+04 2.63836e+01 6.13837e+01 -9.16378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41036e+04 -1.50964e+04 -1.25382e+05 3.11627e+04 -9.42192e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 -6.66757e+01 1.91444e-04 DD step 29337999 load imb.: force 20.3% Step Time Lambda 29338000 586760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05259e+03 1.23539e+04 3.05293e+01 6.54428e+01 -9.11418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49473e+04 -1.53436e+04 -1.25930e+05 3.13881e+04 -9.45421e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -6.26199e+00 1.97175e-04 DD step 29338499 load imb.: force 20.3% Step Time Lambda 29338500 586770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05563e+03 1.23043e+04 2.61394e+01 4.91839e+01 -9.06485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52404e+04 -1.53187e+04 -1.25772e+05 3.14439e+04 -9.43285e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 1.16600e+02 2.00071e-04 DD step 29338999 load imb.: force 18.7% Step Time Lambda 29339000 586780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14247e+03 1.22817e+04 4.05360e+01 6.96375e+01 -9.06811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56485e+04 -1.53334e+04 -1.26129e+05 3.11501e+04 -9.49786e+04 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 5.87040e+01 1.96977e-04 DD step 29339499 load imb.: force 21.2% Step Time Lambda 29339500 586790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07181e+03 1.20606e+04 3.44407e+01 6.42766e+01 -9.09378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50418e+04 -1.51600e+04 -1.25908e+05 3.10210e+04 -9.48874e+04 Temperature Pressure (bar) Constr. rmsd 2.96731e+02 3.34780e+01 1.91040e-04 DD step 29339999 load imb.: force 21.0% Step Time Lambda 29340000 586800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98248e+03 1.22764e+04 3.66097e+01 6.99096e+01 -9.07626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48528e+04 -1.52308e+04 -1.25481e+05 3.11642e+04 -9.43166e+04 Temperature Pressure (bar) Constr. rmsd 2.98101e+02 1.96836e+01 2.01488e-04 DD step 29340499 load imb.: force 18.8% Step Time Lambda 29340500 586810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94825e+03 1.23456e+04 2.88336e+01 7.47621e+01 -9.11798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47173e+04 -1.53623e+04 -1.25862e+05 3.10512e+04 -9.48107e+04 Temperature Pressure (bar) Constr. rmsd 2.97020e+02 3.60638e+01 1.97626e-04 DD step 29340999 load imb.: force 19.2% Step Time Lambda 29341000 586820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94325e+03 1.22169e+04 3.71425e+01 7.18023e+01 -9.09247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44866e+04 -1.52164e+04 -1.25359e+05 3.13348e+04 -9.40237e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 -1.86995e+01 1.90310e-04 DD step 29341499 load imb.: force 18.4% Step Time Lambda 29341500 586830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19141e+03 1.21111e+04 2.79068e+01 4.24148e+01 -9.09789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48507e+04 -1.53392e+04 -1.25796e+05 3.11471e+04 -9.46489e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 9.04624e+01 1.98754e-04 DD step 29341999 load imb.: force 19.3% Step Time Lambda 29342000 586840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10965e+03 1.23241e+04 2.90674e+01 3.88073e+01 -9.10602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46414e+04 -1.52118e+04 -1.25412e+05 3.14135e+04 -9.39984e+04 Temperature Pressure (bar) Constr. rmsd 3.00486e+02 4.94560e+01 1.92033e-04 DD step 29342499 load imb.: force 19.8% Step Time Lambda 29342500 586850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94285e+03 1.21447e+04 1.86718e+01 3.67360e+01 -9.09779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47635e+04 -1.51123e+04 -1.25711e+05 3.11821e+04 -9.45286e+04 Temperature Pressure (bar) Constr. rmsd 2.98272e+02 9.41650e-01 1.93307e-04 DD step 29342999 load imb.: force 18.5% Step Time Lambda 29343000 586860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10758e+03 1.24092e+04 3.28131e+01 6.32076e+01 -9.05235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54111e+04 -1.52341e+04 -1.25556e+05 3.13771e+04 -9.41788e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 3.58014e+01 1.95616e-04 DD step 29343499 load imb.: force 19.3% Step Time Lambda 29343500 586870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06982e+03 1.22211e+04 4.16061e+01 6.51748e+01 -9.11271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49913e+04 -1.51544e+04 -1.25875e+05 3.14054e+04 -9.44696e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 9.29595e+01 1.95018e-04 DD step 29343999 load imb.: force 19.5% Step Time Lambda 29344000 586880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09241e+03 1.21110e+04 3.49970e+01 8.13361e+01 -9.13914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46902e+04 -1.52526e+04 -1.26014e+05 3.12457e+04 -9.47687e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 -5.04746e+01 2.04499e-04 DD step 29344499 load imb.: force 19.8% Step Time Lambda 29344500 586890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88144e+03 1.23947e+04 3.35115e+01 7.48350e+01 -9.07614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53208e+04 -1.53648e+04 -1.26063e+05 3.13508e+04 -9.47118e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 -6.67035e+01 2.10843e-04 DD step 29344999 load imb.: force 19.8% Step Time Lambda 29345000 586900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03440e+03 1.18844e+04 2.91785e+01 7.93357e+01 -9.13263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44227e+04 -1.50804e+04 -1.25802e+05 3.12125e+04 -9.45896e+04 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 6.48920e+01 1.99478e-04 DD step 29345499 load imb.: force 18.8% Step Time Lambda 29345500 586910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17262e+03 1.21586e+04 2.83045e+01 5.80038e+01 -9.14726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48572e+04 -1.53214e+04 -1.26234e+05 3.08965e+04 -9.53371e+04 Temperature Pressure (bar) Constr. rmsd 2.95540e+02 5.39654e+01 1.92260e-04 DD step 29345999 load imb.: force 17.8% Step Time Lambda 29346000 586920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01474e+03 1.22205e+04 2.32822e+01 7.17495e+01 -9.12879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50273e+04 -1.53559e+04 -1.26341e+05 3.16139e+04 -9.47269e+04 Temperature Pressure (bar) Constr. rmsd 3.02403e+02 6.03539e+01 1.97966e-04 DD step 29346499 load imb.: force 18.3% Step Time Lambda 29346500 586930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07093e+03 1.22363e+04 3.05801e+01 5.55386e+01 -9.13528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51164e+04 -1.52734e+04 -1.26349e+05 3.14123e+04 -9.49370e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 -4.63308e+01 1.90941e-04 DD step 29346999 load imb.: force 18.4% Step Time Lambda 29347000 586940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11134e+03 1.20873e+04 2.81926e+01 6.80467e+01 -9.02821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50423e+04 -1.52389e+04 -1.25268e+05 3.12049e+04 -9.40635e+04 Temperature Pressure (bar) Constr. rmsd 2.98490e+02 -5.06265e+01 1.92485e-04 DD step 29347499 load imb.: force 23.2% Step Time Lambda 29347500 586950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92522e+03 1.22170e+04 2.59673e+01 5.32440e+01 -9.11966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44059e+04 -1.51424e+04 -1.25524e+05 3.10631e+04 -9.44604e+04 Temperature Pressure (bar) Constr. rmsd 2.97134e+02 -5.95038e+01 1.95850e-04 DD step 29347999 load imb.: force 21.5% Step Time Lambda 29348000 586960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20208e+03 1.23492e+04 3.63877e+01 7.29277e+01 -9.11405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45217e+04 -1.53423e+04 -1.25344e+05 3.15894e+04 -9.37545e+04 Temperature Pressure (bar) Constr. rmsd 3.02168e+02 -2.21609e+01 1.93554e-04 DD step 29348499 load imb.: force 20.2% Step Time Lambda 29348500 586970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04943e+03 1.24147e+04 3.06041e+01 5.38560e+01 -9.16413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46493e+04 -1.53965e+04 -1.26139e+05 3.17975e+04 -9.43410e+04 Temperature Pressure (bar) Constr. rmsd 3.04159e+02 -3.48004e+01 1.89759e-04 DD step 29348999 load imb.: force 18.8% Step Time Lambda 29349000 586980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75769e+03 1.23423e+04 2.47240e+01 5.73512e+01 -9.14552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46891e+04 -1.52066e+04 -1.26169e+05 3.19683e+04 -9.42004e+04 Temperature Pressure (bar) Constr. rmsd 3.05793e+02 2.31945e+01 1.94919e-04 DD step 29349499 load imb.: force 17.9% Step Time Lambda 29349500 586990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04210e+03 1.23974e+04 4.51376e+01 6.61150e+01 -9.11284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52530e+04 -1.53221e+04 -1.26153e+05 3.11364e+04 -9.50163e+04 Temperature Pressure (bar) Constr. rmsd 2.97835e+02 1.01360e+02 1.83735e-04 DD step 29349999 load imb.: force 19.4% Step Time Lambda 29350000 587000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03444e+03 1.21974e+04 3.86512e+01 5.70602e+01 -9.13877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44865e+04 -1.53118e+04 -1.25858e+05 3.13883e+04 -9.44701e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 -5.96994e+01 1.88639e-04 DD step 29350499 load imb.: force 19.4% Step Time Lambda 29350500 587010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95703e+03 1.22080e+04 2.82327e+01 5.92270e+01 -9.15512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44221e+04 -1.50594e+04 -1.25780e+05 3.19562e+04 -9.38241e+04 Temperature Pressure (bar) Constr. rmsd 3.05676e+02 2.61126e+00 1.96524e-04 DD step 29350999 load imb.: force 19.8% Step Time Lambda 29351000 587020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16690e+03 1.21500e+04 3.69437e+01 7.69934e+01 -9.12175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52275e+04 -1.53799e+04 -1.26394e+05 3.15553e+04 -9.48388e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 -2.71936e+01 1.95388e-04 DD step 29351499 load imb.: force 20.8% Step Time Lambda 29351500 587030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20346e+03 1.23641e+04 5.11842e+01 4.68807e+01 -9.17674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48040e+04 -1.51996e+04 -1.26105e+05 3.12561e+04 -9.48493e+04 Temperature Pressure (bar) Constr. rmsd 2.98980e+02 -4.00212e+01 1.91088e-04 DD step 29351999 load imb.: force 19.2% Step Time Lambda 29352000 587040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18502e+03 1.22857e+04 3.94813e+01 7.23115e+01 -9.13175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51438e+04 -1.53531e+04 -1.26232e+05 3.12220e+04 -9.50099e+04 Temperature Pressure (bar) Constr. rmsd 2.98654e+02 -1.26546e+01 1.82826e-04 DD step 29352499 load imb.: force 22.0% Step Time Lambda 29352500 587050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26237e+03 1.20332e+04 4.32308e+01 6.56574e+01 -9.13028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44622e+04 -1.51452e+04 -1.25506e+05 3.10750e+04 -9.44307e+04 Temperature Pressure (bar) Constr. rmsd 2.97248e+02 2.87515e+01 1.88306e-04 DD step 29352999 load imb.: force 18.5% Step Time Lambda 29353000 587060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15149e+03 1.22516e+04 4.05429e+01 6.76643e+01 -9.10774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45792e+04 -1.51547e+04 -1.25300e+05 3.14074e+04 -9.38926e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 6.75403e+01 1.89665e-04 DD step 29353499 load imb.: force 17.7% Step Time Lambda 29353500 587070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08815e+03 1.21929e+04 3.77266e+01 7.00465e+01 -9.18035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48602e+04 -1.52107e+04 -1.26486e+05 3.16073e+04 -9.48783e+04 Temperature Pressure (bar) Constr. rmsd 3.02339e+02 6.00899e-01 2.00978e-04 DD step 29353999 load imb.: force 19.6% Step Time Lambda 29354000 587080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03667e+03 1.23453e+04 3.34057e+01 6.34870e+01 -9.10647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45905e+04 -1.52416e+04 -1.25418e+05 3.17467e+04 -9.36712e+04 Temperature Pressure (bar) Constr. rmsd 3.03672e+02 5.64901e+01 1.98894e-04 DD step 29354499 load imb.: force 20.5% Step Time Lambda 29354500 587090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13676e+03 1.20486e+04 2.41562e+01 5.70713e+01 -9.08031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45913e+04 -1.51793e+04 -1.25307e+05 3.15769e+04 -9.37302e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 4.42241e+01 1.94855e-04 DD step 29354999 load imb.: force 19.5% Step Time Lambda 29355000 587100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11130e+03 1.20251e+04 5.38125e+01 7.88850e+01 -9.13434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46208e+04 -1.51750e+04 -1.25870e+05 3.09583e+04 -9.49118e+04 Temperature Pressure (bar) Constr. rmsd 2.96131e+02 -2.05744e+01 1.90619e-04 DD step 29355499 load imb.: force 21.7% Step Time Lambda 29355500 587110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08247e+03 1.23928e+04 2.31412e+01 6.60661e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50849e+04 -1.54114e+04 -1.26010e+05 3.14573e+04 -9.45530e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 -7.54152e+01 1.85174e-04 DD step 29355999 load imb.: force 17.7% Step Time Lambda 29356000 587120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16509e+03 1.22584e+04 2.79311e+01 4.14513e+01 -9.11978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46434e+04 -1.51895e+04 -1.25538e+05 3.12265e+04 -9.43115e+04 Temperature Pressure (bar) Constr. rmsd 2.98696e+02 4.15235e+01 1.99888e-04 DD step 29356499 load imb.: force 19.5% Step Time Lambda 29356500 587130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84498e+03 1.21323e+04 2.97406e+01 7.22267e+01 -9.13374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47009e+04 -1.51427e+04 -1.26102e+05 3.15558e+04 -9.45460e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 4.17799e+01 2.02438e-04 DD step 29356999 load imb.: force 16.1% Step Time Lambda 29357000 587140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19274e+03 1.23288e+04 5.62580e+01 6.66421e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49438e+04 -1.52671e+04 -1.25541e+05 3.16381e+04 -9.39032e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 -3.66592e+00 1.93980e-04 DD step 29357499 load imb.: force 18.6% Step Time Lambda 29357500 587150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00008e+03 1.22426e+04 2.97172e+01 4.81975e+01 -9.07379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43148e+04 -1.52165e+04 -1.24949e+05 3.17973e+04 -9.31513e+04 Temperature Pressure (bar) Constr. rmsd 3.04157e+02 9.47293e+00 2.01470e-04 DD step 29357999 load imb.: force 16.7% Step Time Lambda 29358000 587160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20674e+03 1.20110e+04 2.68443e+01 5.95771e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48625e+04 -1.52406e+04 -1.25928e+05 3.13862e+04 -9.45415e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 9.60389e+01 1.92685e-04 DD step 29358499 load imb.: force 17.9% Step Time Lambda 29358500 587170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08851e+03 1.21511e+04 2.33767e+01 5.53360e+01 -9.12460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40680e+04 -1.52314e+04 -1.25227e+05 3.10871e+04 -9.41400e+04 Temperature Pressure (bar) Constr. rmsd 2.97363e+02 -9.24425e+01 1.86197e-04 DD step 29358999 load imb.: force 22.0% Step Time Lambda 29359000 587180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01140e+03 1.22657e+04 6.02388e+01 6.67304e+01 -9.13203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47543e+04 -1.51757e+04 -1.25846e+05 3.12716e+04 -9.45746e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 -5.51528e+01 1.89816e-04 DD step 29359499 load imb.: force 18.7% Step Time Lambda 29359500 587190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99545e+03 1.22531e+04 2.03570e+01 4.79134e+01 -9.10329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50790e+04 -1.52294e+04 -1.26024e+05 3.20486e+04 -9.39759e+04 Temperature Pressure (bar) Constr. rmsd 3.06561e+02 9.86413e+00 2.04374e-04 DD step 29359999 load imb.: force 17.0% Step Time Lambda 29360000 587200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97362e+03 1.22271e+04 3.16182e+01 4.95161e+01 -9.06988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52296e+04 -1.52928e+04 -1.25939e+05 3.17280e+04 -9.42113e+04 Temperature Pressure (bar) Constr. rmsd 3.03494e+02 -6.38406e+01 1.97375e-04 DD step 29360499 load imb.: force 19.2% Step Time Lambda 29360500 587210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99608e+03 1.22586e+04 4.12112e+01 6.64121e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48604e+04 -1.52917e+04 -1.25948e+05 3.08186e+04 -9.51296e+04 Temperature Pressure (bar) Constr. rmsd 2.94795e+02 1.11532e+01 1.92287e-04 DD step 29360999 load imb.: force 17.9% Step Time Lambda 29361000 587220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05952e+03 1.22796e+04 2.66512e+01 6.16769e+01 -9.16596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48265e+04 -1.52026e+04 -1.26261e+05 3.14369e+04 -9.48244e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 -8.99450e+01 1.87294e-04 DD step 29361499 load imb.: force 19.5% Step Time Lambda 29361500 587230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24781e+03 1.21717e+04 3.18310e+01 6.99452e+01 -9.11827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47769e+04 -1.52419e+04 -1.25680e+05 3.14135e+04 -9.42667e+04 Temperature Pressure (bar) Constr. rmsd 3.00486e+02 7.74322e+01 1.94376e-04 DD step 29361999 load imb.: force 21.5% Step Time Lambda 29362000 587240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92841e+03 1.20749e+04 4.50567e+01 7.20481e+01 -9.10040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45362e+04 -1.50766e+04 -1.25496e+05 3.12462e+04 -9.42502e+04 Temperature Pressure (bar) Constr. rmsd 2.98885e+02 -2.99131e+01 1.87175e-04 DD step 29362499 load imb.: force 20.5% Step Time Lambda 29362500 587250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03588e+03 1.21181e+04 2.45797e+01 5.60281e+01 -9.15633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40204e+04 -1.50794e+04 -1.25428e+05 3.12498e+04 -9.41787e+04 Temperature Pressure (bar) Constr. rmsd 2.98920e+02 3.04712e+01 1.94204e-04 DD step 29362999 load imb.: force 19.3% Step Time Lambda 29363000 587260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96000e+03 1.22548e+04 3.45676e+01 7.57728e+01 -9.13942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54956e+04 -1.53279e+04 -1.26893e+05 3.15101e+04 -9.53825e+04 Temperature Pressure (bar) Constr. rmsd 3.01410e+02 -3.21330e+01 1.94534e-04 DD step 29363499 load imb.: force 18.0% Step Time Lambda 29363500 587270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95695e+03 1.24287e+04 2.64663e+01 4.54028e+01 -9.07760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47706e+04 -1.53212e+04 -1.25410e+05 3.19831e+04 -9.34272e+04 Temperature Pressure (bar) Constr. rmsd 3.05934e+02 -2.11303e+02 1.90489e-04 DD step 29363999 load imb.: force 20.0% Step Time Lambda 29364000 587280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02612e+03 1.25157e+04 3.87379e+01 5.37650e+01 -9.13465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53115e+04 -1.54709e+04 -1.26494e+05 3.15258e+04 -9.49687e+04 Temperature Pressure (bar) Constr. rmsd 3.01560e+02 -6.99081e+01 2.06498e-04 DD step 29364499 load imb.: force 18.0% Step Time Lambda 29364500 587290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06395e+03 1.20052e+04 2.87812e+01 5.02493e+01 -9.14802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44262e+04 -1.51078e+04 -1.25866e+05 3.11838e+04 -9.46823e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 -7.39547e+01 1.91952e-04 DD step 29364999 load imb.: force 17.2% Step Time Lambda 29365000 587300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16978e+03 1.21014e+04 3.68181e+01 5.81763e+01 -9.09971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52351e+04 -1.51597e+04 -1.26026e+05 3.10227e+04 -9.50030e+04 Temperature Pressure (bar) Constr. rmsd 2.96748e+02 1.16572e+02 1.95448e-04 DD step 29365499 load imb.: force 18.6% Step Time Lambda 29365500 587310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03382e+03 1.22658e+04 5.26819e+01 7.99320e+01 -9.07428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48143e+04 -1.52396e+04 -1.25364e+05 3.17583e+04 -9.36062e+04 Temperature Pressure (bar) Constr. rmsd 3.03784e+02 2.34746e+01 1.94054e-04 DD step 29365999 load imb.: force 18.5% Step Time Lambda 29366000 587320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93914e+03 1.23813e+04 4.04706e+01 7.07069e+01 -9.12332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45856e+04 -1.52843e+04 -1.25672e+05 3.18864e+04 -9.37852e+04 Temperature Pressure (bar) Constr. rmsd 3.05009e+02 4.90243e+01 2.09151e-04 DD step 29366499 load imb.: force 21.4% Step Time Lambda 29366500 587330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11301e+03 1.21981e+04 4.35617e+01 6.43347e+01 -9.11375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47621e+04 -1.51969e+04 -1.25678e+05 3.12074e+04 -9.44701e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 5.53399e+01 2.02772e-04 DD step 29366999 load imb.: force 21.3% Step Time Lambda 29367000 587340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92866e+03 1.20602e+04 4.57255e+01 6.21698e+01 -9.10628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44251e+04 -1.51412e+04 -1.25532e+05 3.18283e+04 -9.37041e+04 Temperature Pressure (bar) Constr. rmsd 3.04453e+02 -3.71093e+01 1.96678e-04 DD step 29367499 load imb.: force 16.5% Step Time Lambda 29367500 587350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18111e+03 1.19488e+04 3.48325e+01 7.75971e+01 -9.13067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46429e+04 -1.52100e+04 -1.25917e+05 3.14450e+04 -9.44724e+04 Temperature Pressure (bar) Constr. rmsd 3.00787e+02 6.11469e+01 1.86910e-04 DD step 29367999 load imb.: force 16.5% Step Time Lambda 29368000 587360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91384e+03 1.22091e+04 3.68785e+01 7.12584e+01 -9.13799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47852e+04 -1.52766e+04 -1.26211e+05 3.19186e+04 -9.42920e+04 Temperature Pressure (bar) Constr. rmsd 3.05317e+02 -1.69917e+01 1.98810e-04 DD step 29368499 load imb.: force 17.1% Step Time Lambda 29368500 587370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99262e+03 1.23186e+04 3.35548e+01 5.92847e+01 -9.14045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50485e+04 -1.52031e+04 -1.26252e+05 3.19287e+04 -9.43233e+04 Temperature Pressure (bar) Constr. rmsd 3.05414e+02 9.82353e+01 2.10516e-04 DD step 29368999 load imb.: force 20.1% Step Time Lambda 29369000 587380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86138e+03 1.23865e+04 3.77806e+01 5.36905e+01 -9.15156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54382e+04 -1.53278e+04 -1.26942e+05 3.19189e+04 -9.50233e+04 Temperature Pressure (bar) Constr. rmsd 3.05319e+02 -2.18008e+01 2.00789e-04 DD step 29369499 load imb.: force 19.3% Step Time Lambda 29369500 587390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30743e+03 1.24455e+04 3.94277e+01 7.67563e+01 -9.06678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53185e+04 -1.53761e+04 -1.25493e+05 3.11485e+04 -9.43448e+04 Temperature Pressure (bar) Constr. rmsd 2.97951e+02 3.58335e+01 1.91927e-04 DD step 29369999 load imb.: force 19.2% Step Time Lambda 29370000 587400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01723e+03 1.20880e+04 3.40283e+01 6.79623e+01 -9.09241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46142e+04 -1.50950e+04 -1.25426e+05 3.20396e+04 -9.33865e+04 Temperature Pressure (bar) Constr. rmsd 3.06474e+02 2.80658e+01 2.01285e-04 DD step 29370499 load imb.: force 20.2% Step Time Lambda 29370500 587410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04533e+03 1.21717e+04 5.28875e+01 6.50316e+01 -9.10174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54251e+04 -1.52589e+04 -1.26366e+05 3.16304e+04 -9.47361e+04 Temperature Pressure (bar) Constr. rmsd 3.02560e+02 5.67799e+01 2.08029e-04 DD step 29370999 load imb.: force 21.9% Step Time Lambda 29371000 587420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00557e+03 1.21411e+04 3.50863e+01 5.26938e+01 -9.15149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48029e+04 -1.53298e+04 -1.26413e+05 3.11298e+04 -9.52833e+04 Temperature Pressure (bar) Constr. rmsd 2.97772e+02 -2.26113e+01 2.02370e-04 DD step 29371499 load imb.: force 18.5% Step Time Lambda 29371500 587430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10065e+03 1.24516e+04 3.56972e+01 6.74854e+01 -9.10959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47895e+04 -1.52758e+04 -1.25506e+05 3.16874e+04 -9.38183e+04 Temperature Pressure (bar) Constr. rmsd 3.03105e+02 1.05680e+01 2.02844e-04 DD step 29371999 load imb.: force 23.1% Step Time Lambda 29372000 587440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19941e+03 1.21918e+04 4.46680e+01 4.25033e+01 -9.05317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49555e+04 -1.53542e+04 -1.25363e+05 3.10173e+04 -9.43457e+04 Temperature Pressure (bar) Constr. rmsd 2.96695e+02 -3.97187e+01 1.91543e-04 DD step 29372499 load imb.: force 21.7% Step Time Lambda 29372500 587450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14080e+03 1.21329e+04 2.63354e+01 8.06077e+01 -9.14455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51614e+04 -1.52179e+04 -1.26444e+05 3.15798e+04 -9.48643e+04 Temperature Pressure (bar) Constr. rmsd 3.02077e+02 4.02968e+01 1.84389e-04 DD step 29372999 load imb.: force 19.6% Step Time Lambda 29373000 587460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01297e+03 1.21766e+04 2.37227e+01 8.25605e+01 -9.12921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48593e+04 -1.53713e+04 -1.26227e+05 3.07552e+04 -9.54716e+04 Temperature Pressure (bar) Constr. rmsd 2.94189e+02 1.10032e+02 1.98006e-04 DD step 29373499 load imb.: force 18.5% Step Time Lambda 29373500 587470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01644e+03 1.22968e+04 2.71217e+01 6.51159e+01 -9.13920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48880e+04 -1.52083e+04 -1.26083e+05 3.12532e+04 -9.48296e+04 Temperature Pressure (bar) Constr. rmsd 2.98952e+02 9.39009e+01 2.01252e-04 DD step 29373999 load imb.: force 17.9% Step Time Lambda 29374000 587480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07535e+03 1.23574e+04 3.91702e+01 7.20005e+01 -9.04098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51409e+04 -1.52383e+04 -1.25245e+05 3.09823e+04 -9.42628e+04 Temperature Pressure (bar) Constr. rmsd 2.96360e+02 7.65151e+01 1.95757e-04 DD step 29374499 load imb.: force 20.0% Step Time Lambda 29374500 587490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91988e+03 1.24046e+04 5.17086e+01 9.98270e+01 -9.10195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47789e+04 -1.53403e+04 -1.25663e+05 3.14662e+04 -9.41965e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 -2.43193e+01 1.85970e-04 DD step 29374999 load imb.: force 20.0% Step Time Lambda 29375000 587500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20992e+03 1.20367e+04 4.43248e+01 6.98323e+01 -9.13088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46522e+04 -1.53036e+04 -1.25904e+05 3.13204e+04 -9.45835e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 -1.78288e+00 1.95629e-04 DD step 29375499 load imb.: force 20.6% Step Time Lambda 29375500 587510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95649e+03 1.23955e+04 2.71562e+01 6.39691e+01 -9.09262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50889e+04 -1.53432e+04 -1.25915e+05 3.14328e+04 -9.44824e+04 Temperature Pressure (bar) Constr. rmsd 3.00670e+02 1.25612e+02 1.95211e-04 DD step 29375999 load imb.: force 19.9% Step Time Lambda 29376000 587520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11418e+03 1.23724e+04 2.60394e+01 4.13742e+01 -9.09807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47946e+04 -1.54512e+04 -1.25672e+05 3.13998e+04 -9.42726e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 5.27698e+01 1.88548e-04 DD step 29376499 load imb.: force 18.2% Step Time Lambda 29376500 587530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08552e+03 1.20625e+04 3.80599e+01 5.39751e+01 -9.14560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46535e+04 -1.50948e+04 -1.25964e+05 3.14224e+04 -9.45419e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 2.31122e+01 1.88809e-04 DD step 29376999 load imb.: force 19.7% Step Time Lambda 29377000 587540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10571e+03 1.24086e+04 2.60317e+01 5.06711e+01 -9.08778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55993e+04 -1.54630e+04 -1.26349e+05 3.10051e+04 -9.53441e+04 Temperature Pressure (bar) Constr. rmsd 2.96578e+02 3.02564e+01 1.87217e-04 DD step 29377499 load imb.: force 19.9% Step Time Lambda 29377500 587550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99463e+03 1.20426e+04 4.51336e+01 5.94715e+01 -9.14700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41196e+04 -1.51725e+04 -1.25620e+05 3.11949e+04 -9.44254e+04 Temperature Pressure (bar) Constr. rmsd 2.98395e+02 5.13385e+00 2.01020e-04 DD step 29377999 load imb.: force 21.0% Step Time Lambda 29378000 587560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17625e+03 1.24570e+04 3.42676e+01 9.88611e+01 -9.15070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50484e+04 -1.51628e+04 -1.25952e+05 3.17367e+04 -9.42152e+04 Temperature Pressure (bar) Constr. rmsd 3.03577e+02 2.69971e+00 1.98006e-04 DD step 29378499 load imb.: force 17.4% Step Time Lambda 29378500 587570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00417e+03 1.23312e+04 4.82530e+01 6.82637e+01 -9.09014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50474e+04 -1.51768e+04 -1.25674e+05 3.10697e+04 -9.46041e+04 Temperature Pressure (bar) Constr. rmsd 2.97197e+02 -9.33637e+00 2.09152e-04 DD step 29378999 load imb.: force 21.6% Step Time Lambda 29379000 587580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09889e+03 1.21918e+04 2.49996e+01 7.13674e+01 -9.19235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42730e+04 -1.52158e+04 -1.26025e+05 3.11292e+04 -9.48961e+04 Temperature Pressure (bar) Constr. rmsd 2.97766e+02 -2.79035e+01 1.90539e-04 DD step 29379499 load imb.: force 18.4% Step Time Lambda 29379500 587590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99617e+03 1.23136e+04 3.57598e+01 7.26322e+01 -9.13321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46005e+04 -1.51054e+04 -1.25620e+05 3.18599e+04 -9.37600e+04 Temperature Pressure (bar) Constr. rmsd 3.04755e+02 -3.65567e+01 1.95770e-04 DD step 29379999 load imb.: force 21.4% Step Time Lambda 29380000 587600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15923e+03 1.22208e+04 3.33680e+01 9.11209e+01 -9.11063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45328e+04 -1.52403e+04 -1.25375e+05 3.14183e+04 -9.39565e+04 Temperature Pressure (bar) Constr. rmsd 3.00531e+02 -4.51353e+00 1.98588e-04 DD step 29380499 load imb.: force 18.8% Step Time Lambda 29380500 587610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22612e+03 1.24373e+04 2.07271e+01 6.08123e+01 -9.12786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48988e+04 -1.52212e+04 -1.25654e+05 3.16075e+04 -9.40462e+04 Temperature Pressure (bar) Constr. rmsd 3.02341e+02 -2.10589e+01 2.02989e-04 DD step 29380999 load imb.: force 19.4% Step Time Lambda 29381000 587620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93330e+03 1.21744e+04 4.24435e+01 7.81792e+01 -9.08056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48713e+04 -1.53496e+04 -1.25798e+05 3.09772e+04 -9.48210e+04 Temperature Pressure (bar) Constr. rmsd 2.96312e+02 -5.44261e+01 2.01857e-04 DD step 29381499 load imb.: force 23.2% Step Time Lambda 29381500 587630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99469e+03 1.21610e+04 2.61693e+01 6.32569e+01 -9.13577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46564e+04 -1.52444e+04 -1.26013e+05 3.13511e+04 -9.46623e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 9.19465e+01 1.93721e-04 DD step 29381999 load imb.: force 21.1% Step Time Lambda 29382000 587640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15591e+03 1.23361e+04 2.59275e+01 6.49814e+01 -9.11235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49404e+04 -1.53054e+04 -1.25786e+05 3.09509e+04 -9.48354e+04 Temperature Pressure (bar) Constr. rmsd 2.96061e+02 8.79905e+01 1.94288e-04 DD step 29382499 load imb.: force 20.9% Step Time Lambda 29382500 587650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15692e+03 1.21877e+04 3.11339e+01 6.89521e+01 -9.13312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51015e+04 -1.53150e+04 -1.26303e+05 3.13060e+04 -9.49971e+04 Temperature Pressure (bar) Constr. rmsd 2.99457e+02 -1.31635e+01 2.03097e-04 DD step 29382999 load imb.: force 19.3% Step Time Lambda 29383000 587660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92091e+03 1.20745e+04 4.40506e+01 4.61367e+01 -9.04062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48967e+04 -1.51872e+04 -1.25405e+05 3.13010e+04 -9.41036e+04 Temperature Pressure (bar) Constr. rmsd 2.99409e+02 5.28901e+01 1.84704e-04 DD step 29383499 load imb.: force 20.3% Step Time Lambda 29383500 587670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05684e+03 1.23120e+04 3.30406e+01 6.16203e+01 -9.11722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45146e+04 -1.51869e+04 -1.25410e+05 3.16884e+04 -9.37219e+04 Temperature Pressure (bar) Constr. rmsd 3.03115e+02 -1.36808e+01 1.89461e-04 DD step 29383999 load imb.: force 20.2% Step Time Lambda 29384000 587680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19088e+03 1.19865e+04 3.84823e+01 5.46993e+01 -9.10195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47268e+04 -1.51689e+04 -1.25645e+05 3.11735e+04 -9.44712e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 7.43160e+01 1.88267e-04 DD step 29384499 load imb.: force 18.7% Step Time Lambda 29384500 587690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01909e+03 1.23143e+04 3.75468e+01 7.39900e+01 -9.09899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49347e+04 -1.54044e+04 -1.25884e+05 3.16733e+04 -9.42108e+04 Temperature Pressure (bar) Constr. rmsd 3.02971e+02 4.43158e+01 1.98056e-04 DD step 29384999 load imb.: force 21.3% Step Time Lambda 29385000 587700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92312e+03 1.23557e+04 3.77451e+01 6.01605e+01 -9.11403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50776e+04 -1.52271e+04 -1.26068e+05 3.13551e+04 -9.47131e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 -2.65601e+01 1.86077e-04 DD step 29385499 load imb.: force 20.9% Step Time Lambda 29385500 587710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89724e+03 1.22011e+04 2.47965e+01 6.07977e+01 -9.15758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52655e+04 -1.53062e+04 -1.26964e+05 3.12851e+04 -9.56785e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 -8.23538e+00 1.95189e-04 DD step 29385999 load imb.: force 18.5% Step Time Lambda 29386000 587720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09264e+03 1.20172e+04 3.80084e+01 6.24537e+01 -9.15155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44704e+04 -1.52117e+04 -1.25987e+05 3.11081e+04 -9.48792e+04 Temperature Pressure (bar) Constr. rmsd 2.97564e+02 1.50335e+01 1.87731e-04 DD step 29386499 load imb.: force 25.0% Step Time Lambda 29386500 587730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91031e+03 1.23334e+04 4.13263e+01 4.38286e+01 -9.12692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53505e+04 -1.52990e+04 -1.26590e+05 3.11352e+04 -9.54546e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 1.92399e+01 1.92794e-04 DD step 29386999 load imb.: force 17.2% Step Time Lambda 29387000 587740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02249e+03 1.22631e+04 2.88427e+01 7.07439e+01 -9.10635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43074e+04 -1.52092e+04 -1.25195e+05 3.13236e+04 -9.38712e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 -6.12426e+01 1.92365e-04 DD step 29387499 load imb.: force 19.4% Step Time Lambda 29387500 587750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10993e+03 1.21334e+04 4.13008e+01 7.75121e+01 -9.14062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48450e+04 -1.51347e+04 -1.26024e+05 3.12542e+04 -9.47696e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 8.78793e+00 1.91697e-04 DD step 29387999 load imb.: force 19.7% Step Time Lambda 29388000 587760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88072e+03 1.23447e+04 3.07976e+01 5.80113e+01 -9.12059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52991e+04 -1.52458e+04 -1.26437e+05 3.17527e+04 -9.46839e+04 Temperature Pressure (bar) Constr. rmsd 3.03730e+02 5.48018e+01 2.01929e-04 DD step 29388499 load imb.: force 17.6% Step Time Lambda 29388500 587770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08717e+03 1.21654e+04 3.01402e+01 4.50850e+01 -9.13508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43913e+04 -1.51171e+04 -1.25531e+05 3.14973e+04 -9.40340e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 -7.10290e+01 1.99232e-04 DD step 29388999 load imb.: force 18.6% Step Time Lambda 29389000 587780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94976e+03 1.23986e+04 3.02311e+01 7.38058e+01 -9.12116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49409e+04 -1.52020e+04 -1.25902e+05 3.14445e+04 -9.44577e+04 Temperature Pressure (bar) Constr. rmsd 3.00782e+02 -4.35202e+01 1.98378e-04 DD step 29389499 load imb.: force 19.4% Step Time Lambda 29389500 587790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29036e+03 1.22749e+04 2.56840e+01 8.11861e+01 -9.15063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50007e+04 -1.53726e+04 -1.26208e+05 3.16377e+04 -9.45698e+04 Temperature Pressure (bar) Constr. rmsd 3.02630e+02 -8.44186e+00 1.99465e-04 DD step 29389999 load imb.: force 18.0% Step Time Lambda 29390000 587800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10447e+03 1.23647e+04 3.14571e+01 5.05865e+01 -9.11450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43757e+04 -1.51644e+04 -1.25134e+05 3.14052e+04 -9.37286e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 3.63805e+01 2.09631e-04 DD step 29390499 load imb.: force 21.5% Step Time Lambda 29390500 587810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04219e+03 1.25028e+04 3.94542e+01 5.05386e+01 -9.12693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53582e+04 -1.52935e+04 -1.26286e+05 3.17246e+04 -9.45614e+04 Temperature Pressure (bar) Constr. rmsd 3.03462e+02 2.85746e+01 1.96106e-04 DD step 29390999 load imb.: force 17.5% Step Time Lambda 29391000 587820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96038e+03 1.22891e+04 3.18916e+01 6.65154e+01 -9.08996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47232e+04 -1.54324e+04 -1.25707e+05 3.16287e+04 -9.40787e+04 Temperature Pressure (bar) Constr. rmsd 3.02544e+02 -6.40236e+01 1.96700e-04 DD step 29391499 load imb.: force 19.8% Step Time Lambda 29391500 587830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04086e+03 1.22942e+04 2.91686e+01 4.68740e+01 -9.13148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47354e+04 -1.52376e+04 -1.25877e+05 3.14713e+04 -9.44055e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 2.45181e+01 1.87752e-04 DD step 29391999 load imb.: force 18.1% Step Time Lambda 29392000 587840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27498e+03 1.19697e+04 4.20593e+01 6.90112e+01 -9.12174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46910e+04 -1.52706e+04 -1.25823e+05 3.11831e+04 -9.46401e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 -4.49727e+01 2.02761e-04 DD step 29392499 load imb.: force 19.8% Step Time Lambda 29392500 587850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13181e+03 1.23628e+04 2.52865e+01 5.64983e+01 -9.11207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45723e+04 -1.53408e+04 -1.25457e+05 3.17244e+04 -9.37329e+04 Temperature Pressure (bar) Constr. rmsd 3.03459e+02 -2.42743e+01 2.00337e-04 DD step 29392999 load imb.: force 20.2% Step Time Lambda 29393000 587860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08469e+03 1.21489e+04 3.29347e+01 7.68251e+01 -9.05272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50923e+04 -1.53325e+04 -1.25609e+05 3.11500e+04 -9.44587e+04 Temperature Pressure (bar) Constr. rmsd 2.97965e+02 9.34459e+01 1.90489e-04 DD step 29393499 load imb.: force 17.7% Step Time Lambda 29393500 587870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77245e+03 1.22857e+04 3.23194e+01 4.25465e+01 -9.03863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51916e+04 -1.51198e+04 -1.25565e+05 3.20804e+04 -9.34843e+04 Temperature Pressure (bar) Constr. rmsd 3.06865e+02 1.03187e+02 2.05060e-04 DD step 29393999 load imb.: force 18.8% Step Time Lambda 29394000 587880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89731e+03 1.24414e+04 1.87795e+01 5.61161e+01 -9.09945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55356e+04 -1.53149e+04 -1.26431e+05 3.14359e+04 -9.49955e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 2.02061e+01 1.95637e-04 DD step 29394499 load imb.: force 17.6% Step Time Lambda 29394500 587890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08439e+03 1.24371e+04 3.17475e+01 5.44253e+01 -9.13332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49141e+04 -1.53715e+04 -1.26011e+05 3.13645e+04 -9.46467e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 -7.33742e+01 2.00152e-04 DD step 29394999 load imb.: force 19.0% Step Time Lambda 29395000 587900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07256e+03 1.21287e+04 4.50416e+01 5.70770e+01 -9.12419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50962e+04 -1.52439e+04 -1.26279e+05 3.15885e+04 -9.46901e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 6.22724e+01 2.02798e-04 DD step 29395499 load imb.: force 19.7% Step Time Lambda 29395500 587910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07035e+03 1.22398e+04 3.55968e+01 6.19614e+01 -9.09624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49313e+04 -1.52527e+04 -1.25739e+05 3.12238e+04 -9.45150e+04 Temperature Pressure (bar) Constr. rmsd 2.98670e+02 1.83620e+01 1.91799e-04 DD step 29395999 load imb.: force 20.5% Step Time Lambda 29396000 587920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00072e+03 1.23273e+04 4.35925e+01 8.76423e+01 -9.14070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45937e+04 -1.51941e+04 -1.25736e+05 3.13858e+04 -9.43498e+04 Temperature Pressure (bar) Constr. rmsd 3.00220e+02 1.14598e+01 2.02883e-04 DD step 29396499 load imb.: force 20.7% Step Time Lambda 29396500 587930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00297e+03 1.23630e+04 4.53860e+01 6.18199e+01 -9.10942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45432e+04 -1.53035e+04 -1.25468e+05 3.18170e+04 -9.36506e+04 Temperature Pressure (bar) Constr. rmsd 3.04345e+02 -5.67871e+01 2.05602e-04 DD step 29396999 load imb.: force 20.2% Step Time Lambda 29397000 587940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99618e+03 1.23223e+04 3.71442e+01 6.64412e+01 -9.10975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46582e+04 -1.51702e+04 -1.25504e+05 3.15789e+04 -9.39250e+04 Temperature Pressure (bar) Constr. rmsd 3.02068e+02 -3.68040e+01 2.13605e-04 DD step 29397499 load imb.: force 19.3% Step Time Lambda 29397500 587950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18629e+03 1.22871e+04 2.64471e+01 8.61156e+01 -9.09759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45279e+04 -1.51786e+04 -1.25096e+05 3.15461e+04 -9.35502e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 7.37761e+01 2.13285e-04 DD step 29397999 load imb.: force 20.4% Step Time Lambda 29398000 587960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01354e+03 1.22762e+04 3.21694e+01 5.61519e+01 -9.08360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45119e+04 -1.52102e+04 -1.25180e+05 3.15138e+04 -9.36662e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 -2.10388e+01 1.99535e-04 DD step 29398499 load imb.: force 17.6% Step Time Lambda 29398500 587970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24221e+03 1.23940e+04 5.20958e+01 5.94628e+01 -9.16166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51279e+04 -1.54438e+04 -1.26440e+05 3.17459e+04 -9.46945e+04 Temperature Pressure (bar) Constr. rmsd 3.03665e+02 7.63159e+00 1.96626e-04 DD step 29398999 load imb.: force 19.0% Step Time Lambda 29399000 587980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16495e+03 1.23256e+04 2.72423e+01 8.57968e+01 -9.12588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52756e+04 -1.53894e+04 -1.26320e+05 3.10588e+04 -9.52614e+04 Temperature Pressure (bar) Constr. rmsd 2.97093e+02 -1.76013e+01 1.85461e-04 DD step 29399499 load imb.: force 21.0% Step Time Lambda 29399500 587990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18592e+03 1.22865e+04 3.31736e+01 9.47823e+01 -9.16495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46855e+04 -1.53126e+04 -1.26047e+05 3.17970e+04 -9.42502e+04 Temperature Pressure (bar) Constr. rmsd 3.04154e+02 -3.11064e+00 2.08347e-04 DD step 29399999 load imb.: force 21.4% Step Time Lambda 29400000 588000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16412e+03 1.22910e+04 4.04671e+01 5.57053e+01 -9.14511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48629e+04 -1.53655e+04 -1.26128e+05 3.12717e+04 -9.48564e+04 Temperature Pressure (bar) Constr. rmsd 2.99129e+02 2.77364e+01 1.98125e-04 DD step 29400499 load imb.: force 19.2% Step Time Lambda 29400500 588010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13349e+03 1.22194e+04 4.00170e+01 5.66944e+01 -9.06641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52295e+04 -1.54228e+04 -1.25867e+05 3.18153e+04 -9.40515e+04 Temperature Pressure (bar) Constr. rmsd 3.04329e+02 3.93251e+01 1.96950e-04 DD step 29400999 load imb.: force 23.8% Step Time Lambda 29401000 588020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16398e+03 1.22911e+04 3.11362e+01 6.42259e+01 -9.10134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52017e+04 -1.55476e+04 -1.26212e+05 3.13571e+04 -9.48551e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 6.05389e+01 1.96274e-04 DD step 29401499 load imb.: force 18.8% Step Time Lambda 29401500 588030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17603e+03 1.24653e+04 2.71241e+01 5.24727e+01 -9.14827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52597e+04 -1.54186e+04 -1.26440e+05 3.12948e+04 -9.51454e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 2.47991e+00 1.94444e-04 DD step 29401999 load imb.: force 22.7% Step Time Lambda 29402000 588040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98284e+03 1.19084e+04 3.58722e+01 7.37667e+01 -9.08497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46744e+04 -1.51237e+04 -1.25647e+05 3.12420e+04 -9.44049e+04 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 -3.35229e+01 1.93167e-04 DD step 29402499 load imb.: force 19.3% Step Time Lambda 29402500 588050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03697e+03 1.20240e+04 3.61444e+01 6.89488e+01 -9.11006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43487e+04 -1.50634e+04 -1.25347e+05 3.12878e+04 -9.40589e+04 Temperature Pressure (bar) Constr. rmsd 2.99283e+02 -1.13175e+01 1.89073e-04 DD step 29402999 load imb.: force 17.8% Step Time Lambda 29403000 588060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39407e+03 1.21396e+04 1.67518e+01 6.79398e+01 -9.11345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45228e+04 -1.52538e+04 -1.25293e+05 3.17689e+04 -9.35239e+04 Temperature Pressure (bar) Constr. rmsd 3.03885e+02 2.48414e+01 1.94244e-04 DD step 29403499 load imb.: force 21.8% Step Time Lambda 29403500 588070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10162e+03 1.22021e+04 3.60357e+01 5.93571e+01 -9.11087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47298e+04 -1.51402e+04 -1.25580e+05 3.13684e+04 -9.42112e+04 Temperature Pressure (bar) Constr. rmsd 3.00054e+02 3.11702e+01 1.95060e-04 DD step 29403999 load imb.: force 20.3% Step Time Lambda 29404000 588080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29943e+03 1.23851e+04 3.03519e+01 5.66595e+01 -9.10903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49446e+04 -1.53557e+04 -1.25619e+05 3.13223e+04 -9.42967e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 -9.87408e+00 1.91310e-04 DD step 29404499 load imb.: force 17.4% Step Time Lambda 29404500 588090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05871e+03 1.22489e+04 3.26160e+01 8.19668e+01 -9.12763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50225e+04 -1.52834e+04 -1.26160e+05 3.13880e+04 -9.47720e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 4.29614e+01 2.04897e-04 DD step 29404999 load imb.: force 17.6% Step Time Lambda 29405000 588100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08528e+03 1.25756e+04 3.20609e+01 9.96642e+01 -9.11646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49527e+04 -1.54125e+04 -1.25737e+05 3.17469e+04 -9.39902e+04 Temperature Pressure (bar) Constr. rmsd 3.03675e+02 -3.28204e+00 2.06041e-04 DD step 29405499 load imb.: force 17.5% Step Time Lambda 29405500 588110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01035e+03 1.20924e+04 3.79081e+01 5.69360e+01 -9.08477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45694e+04 -1.52581e+04 -1.25478e+05 3.16225e+04 -9.38551e+04 Temperature Pressure (bar) Constr. rmsd 3.02485e+02 7.50056e+01 2.01155e-04 DD step 29405999 load imb.: force 22.2% Step Time Lambda 29406000 588120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05357e+03 1.19674e+04 4.81699e+01 7.00398e+01 -9.13035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45076e+04 -1.51336e+04 -1.25805e+05 3.15172e+04 -9.42882e+04 Temperature Pressure (bar) Constr. rmsd 3.01477e+02 1.28896e+01 1.90860e-04 DD step 29406499 load imb.: force 20.9% Step Time Lambda 29406500 588130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24574e+03 1.21302e+04 3.13145e+01 7.23561e+01 -9.09335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50323e+04 -1.52168e+04 -1.25703e+05 3.10773e+04 -9.46258e+04 Temperature Pressure (bar) Constr. rmsd 2.97270e+02 7.34311e+01 2.03109e-04 DD step 29406999 load imb.: force 18.4% Step Time Lambda 29407000 588140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12866e+03 1.23150e+04 2.77877e+01 6.48112e+01 -9.15571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50754e+04 -1.52943e+04 -1.26391e+05 3.16952e+04 -9.46953e+04 Temperature Pressure (bar) Constr. rmsd 3.03180e+02 5.69540e+01 1.99970e-04 DD step 29407499 load imb.: force 18.5% Step Time Lambda 29407500 588150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84631e+03 1.19887e+04 3.00414e+01 8.20131e+01 -9.10363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38587e+04 -1.50122e+04 -1.24960e+05 3.12334e+04 -9.37268e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 -1.11769e+02 1.85638e-04 DD step 29407999 load imb.: force 19.2% Step Time Lambda 29408000 588160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16562e+03 1.23032e+04 3.82046e+01 5.65220e+01 -9.12414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49704e+04 -1.53636e+04 -1.26012e+05 3.08154e+04 -9.51964e+04 Temperature Pressure (bar) Constr. rmsd 2.94764e+02 -1.60258e+01 2.05720e-04 DD step 29408499 load imb.: force 19.6% Step Time Lambda 29408500 588170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15802e+03 1.19950e+04 2.51175e+01 7.28627e+01 -9.06289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43421e+04 -1.52015e+04 -1.24922e+05 3.12110e+04 -9.37105e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 2.59001e+01 1.95333e-04 DD step 29408999 load imb.: force 21.7% Step Time Lambda 29409000 588180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02569e+03 1.21744e+04 1.67374e+01 7.03575e+01 -9.12612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46513e+04 -1.51570e+04 -1.25782e+05 3.07499e+04 -9.50324e+04 Temperature Pressure (bar) Constr. rmsd 2.94138e+02 1.80129e+01 1.95400e-04 DD step 29409499 load imb.: force 20.1% Step Time Lambda 29409500 588190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09808e+03 1.21894e+04 3.44448e+01 7.04409e+01 -9.11772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44755e+04 -1.52895e+04 -1.25550e+05 3.12105e+04 -9.43394e+04 Temperature Pressure (bar) Constr. rmsd 2.98544e+02 -3.06946e+01 1.93348e-04 DD step 29409999 load imb.: force 17.6% Step Time Lambda 29410000 588200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04199e+03 1.22035e+04 4.37514e+01 7.33587e+01 -9.15262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47472e+04 -1.52360e+04 -1.26147e+05 3.15249e+04 -9.46220e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 -3.20187e+01 1.92638e-04 DD step 29410499 load imb.: force 18.5% Step Time Lambda 29410500 588210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93606e+03 1.21475e+04 2.97066e+01 5.43070e+01 -9.10236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46190e+04 -1.51544e+04 -1.25629e+05 3.07923e+04 -9.48370e+04 Temperature Pressure (bar) Constr. rmsd 2.94544e+02 -4.67993e+01 2.00424e-04 DD step 29410999 load imb.: force 22.2% Step Time Lambda 29411000 588220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91915e+03 1.23525e+04 3.18672e+01 7.64951e+01 -9.09658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46668e+04 -1.51790e+04 -1.25432e+05 3.11923e+04 -9.42393e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 -3.86464e+01 1.97510e-04 DD step 29411499 load imb.: force 18.0% Step Time Lambda 29411500 588230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07143e+03 1.22945e+04 2.48655e+01 8.69133e+01 -9.09854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46114e+04 -1.52172e+04 -1.25336e+05 3.17153e+04 -9.36209e+04 Temperature Pressure (bar) Constr. rmsd 3.03372e+02 -1.00222e+02 1.93499e-04 DD step 29411999 load imb.: force 15.9% Step Time Lambda 29412000 588240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07664e+03 1.22947e+04 3.28524e+01 7.17196e+01 -9.10886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50514e+04 -1.53719e+04 -1.26036e+05 3.04898e+04 -9.55462e+04 Temperature Pressure (bar) Constr. rmsd 2.91650e+02 7.27640e+00 1.83895e-04 DD step 29412499 load imb.: force 17.0% Step Time Lambda 29412500 588250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12700e+03 1.22357e+04 2.86520e+01 7.91345e+01 -9.12109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51623e+04 -1.51603e+04 -1.26063e+05 3.13701e+04 -9.46929e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 -5.54099e+01 1.95311e-04 DD step 29412999 load imb.: force 20.5% Step Time Lambda 29413000 588260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15606e+03 1.20969e+04 2.21281e+01 7.09395e+01 -9.14897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37013e+04 -1.52490e+04 -1.25094e+05 3.10161e+04 -9.40779e+04 Temperature Pressure (bar) Constr. rmsd 2.96684e+02 -1.37995e+02 1.97030e-04 DD step 29413499 load imb.: force 19.8% Step Time Lambda 29413500 588270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00386e+03 1.23129e+04 2.54783e+01 6.84925e+01 -9.06218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48368e+04 -1.52507e+04 -1.25299e+05 3.13787e+04 -9.39199e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 1.43098e+01 1.96173e-04 DD step 29413999 load imb.: force 22.9% Step Time Lambda 29414000 588280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11664e+03 1.24035e+04 2.69693e+01 5.71758e+01 -9.10845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53303e+04 -1.54107e+04 -1.26221e+05 3.08892e+04 -9.53320e+04 Temperature Pressure (bar) Constr. rmsd 2.95470e+02 5.43892e+01 1.88872e-04 DD step 29414499 load imb.: force 18.6% Step Time Lambda 29414500 588290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19595e+03 1.22066e+04 3.85907e+01 5.79856e+01 -9.08032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51985e+04 -1.53225e+04 -1.25825e+05 3.17288e+04 -9.40962e+04 Temperature Pressure (bar) Constr. rmsd 3.03501e+02 -8.59178e+01 1.95310e-04 DD step 29414999 load imb.: force 21.0% Step Time Lambda 29415000 588300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02553e+03 1.20341e+04 2.57670e+01 6.83201e+01 -9.15479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41447e+04 -1.50719e+04 -1.25611e+05 3.13345e+04 -9.42762e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 2.75242e+01 1.87198e-04 DD step 29415499 load imb.: force 18.8% Step Time Lambda 29415500 588310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01461e+03 1.22124e+04 3.92395e+01 5.77899e+01 -9.09045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42101e+04 -1.52572e+04 -1.25048e+05 3.12671e+04 -9.37806e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 -6.26216e+01 1.92586e-04 DD step 29415999 load imb.: force 20.2% Step Time Lambda 29416000 588320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86199e+03 1.20255e+04 3.29790e+01 3.81843e+01 -9.11004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44201e+04 -1.51095e+04 -1.25671e+05 3.11497e+04 -9.45216e+04 Temperature Pressure (bar) Constr. rmsd 2.97962e+02 -4.97619e+01 1.88047e-04 DD step 29416499 load imb.: force 21.2% Step Time Lambda 29416500 588330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13857e+03 1.24136e+04 4.72111e+01 6.04305e+01 -9.12715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48607e+04 -1.52461e+04 -1.25719e+05 3.12674e+04 -9.44511e+04 Temperature Pressure (bar) Constr. rmsd 2.99088e+02 1.20424e+02 1.96317e-04 DD step 29416999 load imb.: force 23.2% Step Time Lambda 29417000 588340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82830e+03 1.23357e+04 3.04378e+01 1.32854e+02 -9.05297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54192e+04 -1.51456e+04 -1.25767e+05 3.20876e+04 -9.36796e+04 Temperature Pressure (bar) Constr. rmsd 3.06933e+02 1.09027e+02 2.06153e-04 DD step 29417499 load imb.: force 19.1% Step Time Lambda 29417500 588350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01846e+03 1.22223e+04 3.11355e+01 6.71165e+01 -9.05171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47252e+04 -1.52288e+04 -1.25132e+05 3.14716e+04 -9.36605e+04 Temperature Pressure (bar) Constr. rmsd 3.01041e+02 1.35385e+02 1.96124e-04 DD step 29417999 load imb.: force 22.1% Step Time Lambda 29418000 588360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09106e+03 1.21118e+04 3.04164e+01 5.19882e+01 -9.18177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39071e+04 -1.51171e+04 -1.25557e+05 3.10184e+04 -9.45383e+04 Temperature Pressure (bar) Constr. rmsd 2.96706e+02 -7.63730e+01 1.92058e-04 DD step 29418499 load imb.: force 19.0% Step Time Lambda 29418500 588370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10287e+03 1.23646e+04 3.62032e+01 5.30667e+01 -9.14030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46926e+04 -1.52453e+04 -1.25784e+05 3.12310e+04 -9.45531e+04 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 -1.29680e+00 1.99905e-04 DD step 29418999 load imb.: force 18.9% Step Time Lambda 29419000 588380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19425e+03 1.22418e+04 3.43086e+01 6.68420e+01 -9.10264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53722e+04 -1.52485e+04 -1.26110e+05 3.16480e+04 -9.44619e+04 Temperature Pressure (bar) Constr. rmsd 3.02729e+02 -3.06343e+01 1.91845e-04 DD step 29419499 load imb.: force 19.3% Step Time Lambda 29419500 588390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19771e+03 1.23694e+04 4.67252e+01 8.24765e+01 -9.08808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47791e+04 -1.53904e+04 -1.25354e+05 3.15634e+04 -9.37906e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 -4.83389e+01 1.89502e-04 DD step 29419999 load imb.: force 19.2% Step Time Lambda 29420000 588400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20790e+03 1.22716e+04 2.48513e+01 6.44118e+01 -9.11558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48383e+04 -1.52664e+04 -1.25692e+05 3.14294e+04 -9.42623e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 1.89502e+01 1.89863e-04 DD step 29420499 load imb.: force 21.4% Step Time Lambda 29420500 588410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87814e+03 1.22148e+04 2.44008e+01 6.28391e+01 -9.11023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44570e+04 -1.50998e+04 -1.25479e+05 3.10442e+04 -9.44348e+04 Temperature Pressure (bar) Constr. rmsd 2.96953e+02 -3.38087e+01 1.99775e-04 DD step 29420999 load imb.: force 17.8% Step Time Lambda 29421000 588420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95217e+03 1.24009e+04 4.10633e+01 5.71508e+01 -9.09511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58832e+04 -1.54207e+04 -1.26804e+05 3.13578e+04 -9.54460e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 9.37009e+01 1.90975e-04 DD step 29421499 load imb.: force 18.8% Step Time Lambda 29421500 588430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23945e+03 1.22990e+04 2.75870e+01 6.82087e+01 -9.12149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51864e+04 -1.54043e+04 -1.26171e+05 3.14613e+04 -9.47101e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 2.21093e+01 1.92020e-04 DD step 29421999 load imb.: force 21.1% Step Time Lambda 29422000 588440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04220e+03 1.23960e+04 3.61115e+01 6.24766e+01 -9.15536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45381e+04 -1.52071e+04 -1.25762e+05 3.16096e+04 -9.41523e+04 Temperature Pressure (bar) Constr. rmsd 3.02361e+02 -7.06503e+01 2.02423e-04 DD step 29422499 load imb.: force 19.2% Step Time Lambda 29422500 588450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15264e+03 1.22749e+04 3.92126e+01 5.99215e+01 -9.11540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52126e+04 -1.53788e+04 -1.26219e+05 3.14979e+04 -9.47208e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 1.26561e+02 2.01602e-04 DD step 29422999 load imb.: force 19.0% Step Time Lambda 29423000 588460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06031e+03 1.23918e+04 4.38885e+01 6.22199e+01 -9.14039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53864e+04 -1.52645e+04 -1.26497e+05 3.09860e+04 -9.55105e+04 Temperature Pressure (bar) Constr. rmsd 2.96396e+02 -7.86715e+01 1.92228e-04 DD step 29423499 load imb.: force 22.8% Step Time Lambda 29423500 588470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18452e+03 1.22797e+04 2.66109e+01 6.55986e+01 -9.13922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51113e+04 -1.53902e+04 -1.26337e+05 3.15246e+04 -9.48127e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 -1.96687e+01 2.03024e-04 DD step 29423999 load imb.: force 19.3% Step Time Lambda 29424000 588480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15596e+03 1.22840e+04 2.66726e+01 7.67541e+01 -9.13565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49665e+04 -1.52612e+04 -1.26041e+05 3.12826e+04 -9.47582e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 3.92846e+01 1.98958e-04 DD step 29424499 load imb.: force 17.9% Step Time Lambda 29424500 588490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15556e+03 1.23547e+04 3.69413e+01 6.43643e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48882e+04 -1.52326e+04 -1.25786e+05 3.11267e+04 -9.46590e+04 Temperature Pressure (bar) Constr. rmsd 2.97742e+02 -5.99271e+01 1.95230e-04 DD step 29424999 load imb.: force 22.3% Step Time Lambda 29425000 588500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26302e+03 1.23591e+04 3.72694e+01 6.64449e+01 -9.11128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52237e+04 -1.52828e+04 -1.25893e+05 3.12464e+04 -9.46470e+04 Temperature Pressure (bar) Constr. rmsd 2.98887e+02 5.23471e+01 1.94202e-04 DD step 29425499 load imb.: force 18.5% Step Time Lambda 29425500 588510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05996e+03 1.24347e+04 4.24675e+01 6.11764e+01 -9.09692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48791e+04 -1.52298e+04 -1.25480e+05 3.17558e+04 -9.37240e+04 Temperature Pressure (bar) Constr. rmsd 3.03760e+02 -1.82057e+01 2.01234e-04 DD step 29425999 load imb.: force 19.0% Step Time Lambda 29426000 588520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19705e+03 1.21790e+04 2.17722e+01 6.34458e+01 -9.19451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44322e+04 -1.53148e+04 -1.26231e+05 3.10284e+04 -9.52024e+04 Temperature Pressure (bar) Constr. rmsd 2.96802e+02 -7.75044e+01 1.82303e-04 DD step 29426499 load imb.: force 17.6% Step Time Lambda 29426500 588530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09119e+03 1.23036e+04 4.50963e+01 6.07116e+01 -9.07049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47204e+04 -1.52970e+04 -1.25222e+05 3.08932e+04 -9.43284e+04 Temperature Pressure (bar) Constr. rmsd 2.95508e+02 9.05393e+01 1.94008e-04 DD step 29426999 load imb.: force 19.3% Step Time Lambda 29427000 588540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30638e+03 1.23214e+04 3.51355e+01 6.58084e+01 -9.09269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56436e+04 -1.54129e+04 -1.26255e+05 3.11232e+04 -9.51315e+04 Temperature Pressure (bar) Constr. rmsd 2.97709e+02 -5.15208e+00 1.95444e-04 DD step 29427499 load imb.: force 16.3% Step Time Lambda 29427500 588550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94058e+03 1.21358e+04 3.45885e+01 5.49887e+01 -9.09272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47035e+04 -1.52445e+04 -1.25709e+05 3.14573e+04 -9.42519e+04 Temperature Pressure (bar) Constr. rmsd 3.00905e+02 3.40932e+01 2.04148e-04 DD step 29427999 load imb.: force 15.9% Step Time Lambda 29428000 588560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00589e+03 1.22953e+04 4.63340e+01 7.46421e+01 -9.10702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45432e+04 -1.52404e+04 -1.25432e+05 3.11158e+04 -9.43159e+04 Temperature Pressure (bar) Constr. rmsd 2.97637e+02 -1.27818e+02 1.87698e-04 DD step 29428499 load imb.: force 18.7% Step Time Lambda 29428500 588570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22980e+03 1.22417e+04 2.60718e+01 6.14842e+01 -9.14415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46468e+04 -1.52620e+04 -1.25791e+05 3.14945e+04 -9.42967e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 2.92690e+01 2.17830e-04 DD step 29428999 load imb.: force 20.1% Step Time Lambda 29429000 588580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05214e+03 1.25218e+04 3.59078e+01 5.40270e+01 -9.11249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56717e+04 -1.53297e+04 -1.26462e+05 3.09123e+04 -9.55501e+04 Temperature Pressure (bar) Constr. rmsd 2.95691e+02 2.04701e+01 1.94222e-04 DD step 29429499 load imb.: force 18.7% Step Time Lambda 29429500 588590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04662e+03 1.22433e+04 2.49049e+01 5.81294e+01 -9.11663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48501e+04 -1.53431e+04 -1.25987e+05 3.14634e+04 -9.45232e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 3.79484e+01 1.92838e-04 DD step 29429999 load imb.: force 23.8% Step Time Lambda 29430000 588600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94571e+03 1.21504e+04 2.12298e+01 6.28654e+01 -9.11229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44842e+04 -1.52124e+04 -1.25639e+05 3.17273e+04 -9.39118e+04 Temperature Pressure (bar) Constr. rmsd 3.03487e+02 -5.03676e+01 1.94704e-04 DD step 29430499 load imb.: force 19.0% Step Time Lambda 29430500 588610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04382e+03 1.21115e+04 1.96856e+01 5.75088e+01 -9.08916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51077e+04 -1.51238e+04 -1.25891e+05 3.09593e+04 -9.49314e+04 Temperature Pressure (bar) Constr. rmsd 2.96141e+02 4.15414e+01 1.94599e-04 DD step 29430999 load imb.: force 19.4% Step Time Lambda 29431000 588620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20558e+03 1.23889e+04 2.78171e+01 4.52948e+01 -9.06994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49555e+04 -1.53964e+04 -1.25384e+05 3.17113e+04 -9.36724e+04 Temperature Pressure (bar) Constr. rmsd 3.03334e+02 4.11599e+01 1.99685e-04 DD step 29431499 load imb.: force 19.0% Step Time Lambda 29431500 588630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04246e+03 1.22945e+04 2.97002e+01 6.16758e+01 -9.10630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49616e+04 -1.52539e+04 -1.25850e+05 3.14239e+04 -9.44262e+04 Temperature Pressure (bar) Constr. rmsd 3.00585e+02 -4.50556e+01 2.00379e-04 DD step 29431999 load imb.: force 17.8% Step Time Lambda 29432000 588640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10355e+03 1.20381e+04 2.68329e+01 5.21348e+01 -9.11302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47788e+04 -1.50342e+04 -1.25723e+05 3.14163e+04 -9.43062e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -1.03247e+02 1.96237e-04 DD step 29432499 load imb.: force 18.1% Step Time Lambda 29432500 588650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88158e+03 1.22388e+04 2.56242e+01 4.66843e+01 -9.13861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46210e+04 -1.51533e+04 -1.25968e+05 3.13587e+04 -9.46090e+04 Temperature Pressure (bar) Constr. rmsd 2.99962e+02 -3.06350e+01 2.06104e-04 DD step 29432999 load imb.: force 21.1% Step Time Lambda 29433000 588660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01045e+03 1.23075e+04 4.10205e+01 6.23811e+01 -9.09871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44428e+04 -1.51911e+04 -1.25200e+05 3.10409e+04 -9.41588e+04 Temperature Pressure (bar) Constr. rmsd 2.96921e+02 1.54444e+01 1.86961e-04 DD step 29433499 load imb.: force 17.4% Step Time Lambda 29433500 588670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02213e+03 1.21948e+04 3.32987e+01 5.81369e+01 -9.10664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53454e+04 -1.52506e+04 -1.26354e+05 3.13288e+04 -9.50252e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 3.83913e+01 2.09601e-04 DD step 29433999 load imb.: force 19.8% Step Time Lambda 29434000 588680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07426e+03 1.25775e+04 2.69442e+01 4.74204e+01 -9.11165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44885e+04 -1.53756e+04 -1.25254e+05 3.12034e+04 -9.40510e+04 Temperature Pressure (bar) Constr. rmsd 2.98476e+02 -7.81702e+01 2.00498e-04 DD step 29434499 load imb.: force 17.7% Step Time Lambda 29434500 588690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92618e+03 1.19470e+04 2.18283e+01 5.57275e+01 -9.04294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48331e+04 -1.50988e+04 -1.25410e+05 3.18925e+04 -9.35180e+04 Temperature Pressure (bar) Constr. rmsd 3.05067e+02 7.35406e+01 1.90522e-04 DD step 29434999 load imb.: force 20.8% Step Time Lambda 29435000 588700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09388e+03 1.22851e+04 3.98013e+01 6.01025e+01 -9.06740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50767e+04 -1.51041e+04 -1.25376e+05 3.14059e+04 -9.39701e+04 Temperature Pressure (bar) Constr. rmsd 3.00412e+02 1.10023e+02 1.87675e-04 DD step 29435499 load imb.: force 20.0% Step Time Lambda 29435500 588710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13201e+03 1.22130e+04 2.52510e+01 5.93045e+01 -9.11227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44626e+04 -1.52714e+04 -1.25427e+05 3.18157e+04 -9.36115e+04 Temperature Pressure (bar) Constr. rmsd 3.04332e+02 2.68150e+01 1.97756e-04 DD step 29435999 load imb.: force 21.4% Step Time Lambda 29436000 588720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10041e+03 1.22328e+04 4.45692e+01 6.40147e+01 -9.14890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42190e+04 -1.50905e+04 -1.25357e+05 3.14785e+04 -9.38780e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 -5.85056e+01 1.92406e-04 DD step 29436499 load imb.: force 18.4% Step Time Lambda 29436500 588730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89729e+03 1.21928e+04 3.45534e+01 4.82353e+01 -9.05841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46459e+04 -1.52361e+04 -1.25293e+05 3.10458e+04 -9.42473e+04 Temperature Pressure (bar) Constr. rmsd 2.96969e+02 4.05859e+01 1.80804e-04 DD step 29436999 load imb.: force 17.7% Step Time Lambda 29437000 588740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13062e+03 1.22117e+04 2.70514e+01 6.72241e+01 -9.07759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51065e+04 -1.51395e+04 -1.25585e+05 3.16682e+04 -9.39170e+04 Temperature Pressure (bar) Constr. rmsd 3.02922e+02 3.15588e+01 1.90185e-04 DD step 29437499 load imb.: force 24.2% Step Time Lambda 29437500 588750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00455e+03 1.23414e+04 3.39763e+01 6.58747e+01 -9.04465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50730e+04 -1.52162e+04 -1.25290e+05 3.16310e+04 -9.36589e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 9.97952e+00 2.04994e-04 DD step 29437999 load imb.: force 18.5% Step Time Lambda 29438000 588760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09489e+03 1.21026e+04 4.14558e+01 8.28743e+01 -9.04246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48556e+04 -1.51572e+04 -1.25116e+05 3.15212e+04 -9.35945e+04 Temperature Pressure (bar) Constr. rmsd 3.01515e+02 -1.04375e+01 1.97766e-04 DD step 29438499 load imb.: force 19.6% Step Time Lambda 29438500 588770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09633e+03 1.22888e+04 2.70516e+01 5.99200e+01 -9.09432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50946e+04 -1.53176e+04 -1.25883e+05 3.16568e+04 -9.42265e+04 Temperature Pressure (bar) Constr. rmsd 3.02813e+02 -1.08583e+01 2.02284e-04 DD step 29438999 load imb.: force 20.6% Step Time Lambda 29439000 588780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19284e+03 1.22240e+04 3.95179e+01 7.47281e+01 -9.11836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48387e+04 -1.52690e+04 -1.25760e+05 3.14887e+04 -9.42715e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -4.84001e+01 1.94450e-04 DD step 29439499 load imb.: force 18.1% Step Time Lambda 29439500 588790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03793e+03 1.21988e+04 3.30551e+01 5.38149e+01 -9.15500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44928e+04 -1.51936e+04 -1.25913e+05 3.13522e+04 -9.45606e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 7.08456e+01 1.93885e-04 DD step 29439999 load imb.: force 21.1% Step Time Lambda 29440000 588800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98521e+03 1.21931e+04 3.45477e+01 6.86430e+01 -9.10822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48055e+04 -1.52115e+04 -1.25818e+05 3.13262e+04 -9.44914e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 -2.87597e+01 1.97657e-04 DD step 29440499 load imb.: force 22.8% Step Time Lambda 29440500 588810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11236e+03 1.23346e+04 2.13243e+01 5.02774e+01 -9.09702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50321e+04 -1.53683e+04 -1.25852e+05 3.11244e+04 -9.47276e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 -4.83562e+01 2.01908e-04 DD step 29440999 load imb.: force 19.9% Step Time Lambda 29441000 588820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27086e+03 1.22201e+04 3.41685e+01 5.55168e+01 -9.12529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50132e+04 -1.52592e+04 -1.25945e+05 3.12773e+04 -9.46674e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 3.35330e+01 1.85890e-04 DD step 29441499 load imb.: force 18.0% Step Time Lambda 29441500 588830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92106e+03 1.23059e+04 2.61796e+01 5.32819e+01 -9.04101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48261e+04 -1.53127e+04 -1.25242e+05 3.05240e+04 -9.47184e+04 Temperature Pressure (bar) Constr. rmsd 2.91977e+02 -4.41516e+01 1.90374e-04 DD step 29441999 load imb.: force 20.6% Step Time Lambda 29442000 588840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14290e+03 1.23106e+04 2.98210e+01 6.74982e+01 -9.07981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44634e+04 -1.52646e+04 -1.24975e+05 3.11638e+04 -9.38115e+04 Temperature Pressure (bar) Constr. rmsd 2.98097e+02 -5.63929e+01 1.97593e-04 DD step 29442499 load imb.: force 18.6% Step Time Lambda 29442500 588850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13711e+03 1.21788e+04 3.78157e+01 8.66358e+01 -9.14051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45281e+04 -1.52439e+04 -1.25737e+05 3.14918e+04 -9.42449e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 -5.41976e+01 2.03938e-04 DD step 29442999 load imb.: force 18.0% Step Time Lambda 29443000 588860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05855e+03 1.23402e+04 3.50806e+01 5.02405e+01 -9.07093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50449e+04 -1.52764e+04 -1.25547e+05 3.15560e+04 -9.39905e+04 Temperature Pressure (bar) Constr. rmsd 3.01849e+02 3.05724e+01 1.95931e-04 DD step 29443499 load imb.: force 19.6% Step Time Lambda 29443500 588870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00978e+03 1.22144e+04 3.46980e+01 9.28310e+01 -9.13309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43976e+04 -1.51989e+04 -1.25576e+05 3.12825e+04 -9.42931e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 7.43900e+01 2.07244e-04 DD step 29443999 load imb.: force 20.4% Step Time Lambda 29444000 588880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10168e+03 1.22198e+04 3.19216e+01 8.05867e+01 -9.07766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43005e+04 -1.52252e+04 -1.24868e+05 3.20056e+04 -9.28628e+04 Temperature Pressure (bar) Constr. rmsd 3.06149e+02 -4.99979e+01 2.02115e-04 DD step 29444499 load imb.: force 21.8% Step Time Lambda 29444500 588890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95721e+03 1.23390e+04 1.82120e+01 5.62236e+01 -9.03694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48272e+04 -1.52488e+04 -1.25075e+05 3.13273e+04 -9.37475e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 7.93620e+00 1.96925e-04 DD step 29444999 load imb.: force 17.6% Step Time Lambda 29445000 588900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12671e+03 1.20376e+04 3.68012e+01 4.79320e+01 -9.10490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42866e+04 -1.52394e+04 -1.25326e+05 3.11755e+04 -9.41504e+04 Temperature Pressure (bar) Constr. rmsd 2.98209e+02 -2.62820e+01 1.91617e-04 DD step 29445499 load imb.: force 20.9% Step Time Lambda 29445500 588910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15465e+03 1.20880e+04 2.66816e+01 7.89771e+01 -9.08979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46719e+04 -1.51662e+04 -1.25388e+05 3.10830e+04 -9.43047e+04 Temperature Pressure (bar) Constr. rmsd 2.97324e+02 2.21339e+01 2.06030e-04 DD step 29445999 load imb.: force 20.8% Step Time Lambda 29446000 588920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98655e+03 1.24052e+04 5.14678e+01 5.58514e+01 -9.05548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49253e+04 -1.54019e+04 -1.25383e+05 3.15242e+04 -9.38586e+04 Temperature Pressure (bar) Constr. rmsd 3.01545e+02 3.68573e+01 2.02511e-04 DD step 29446499 load imb.: force 20.6% Step Time Lambda 29446500 588930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93876e+03 1.25399e+04 3.90165e+01 6.30062e+01 -9.11272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52214e+04 -1.53251e+04 -1.26093e+05 3.10678e+04 -9.50252e+04 Temperature Pressure (bar) Constr. rmsd 2.97179e+02 -3.52308e+01 1.96722e-04 DD step 29446999 load imb.: force 17.7% Step Time Lambda 29447000 588940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03023e+03 1.24850e+04 2.67675e+01 5.54192e+01 -9.13077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48085e+04 -1.53027e+04 -1.25821e+05 3.10805e+04 -9.47409e+04 Temperature Pressure (bar) Constr. rmsd 2.97301e+02 -1.98935e+01 1.93194e-04 DD step 29447499 load imb.: force 19.4% Step Time Lambda 29447500 588950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17493e+03 1.24336e+04 2.32688e+01 5.46988e+01 -9.07980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55160e+04 -1.53490e+04 -1.25977e+05 3.14250e+04 -9.45516e+04 Temperature Pressure (bar) Constr. rmsd 3.00596e+02 1.21347e+02 1.98504e-04 DD step 29447999 load imb.: force 21.4% Step Time Lambda 29448000 588960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89648e+03 1.24694e+04 3.59118e+01 7.69683e+01 -9.13773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48426e+04 -1.52829e+04 -1.26024e+05 3.15509e+04 -9.44731e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 6.50971e+01 2.03176e-04 DD step 29448499 load imb.: force 18.5% Step Time Lambda 29448500 588970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06720e+03 1.23833e+04 3.34777e+01 4.83497e+01 -9.10387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46422e+04 -1.53088e+04 -1.25458e+05 3.12940e+04 -9.41635e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 -4.35550e+01 1.90325e-04 DD step 29448999 load imb.: force 19.7% Step Time Lambda 29449000 588980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03752e+03 1.22460e+04 2.68565e+01 5.28439e+01 -9.09216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48697e+04 -1.52976e+04 -1.25726e+05 3.12098e+04 -9.45158e+04 Temperature Pressure (bar) Constr. rmsd 2.98537e+02 2.00950e+01 1.93785e-04 DD step 29449499 load imb.: force 17.7% Step Time Lambda 29449500 588990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10836e+03 1.23135e+04 3.69360e+01 6.69776e+01 -9.09995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47941e+04 -1.52690e+04 -1.25537e+05 3.05334e+04 -9.50035e+04 Temperature Pressure (bar) Constr. rmsd 2.92067e+02 -4.33685e-01 1.97669e-04 DD step 29449999 load imb.: force 17.1% Step Time Lambda 29450000 589000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16762e+03 1.21841e+04 2.74274e+01 6.50912e+01 -9.11404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49230e+04 -1.53823e+04 -1.26001e+05 3.14426e+04 -9.45589e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 -6.19342e-02 1.98830e-04 DD step 29450499 load imb.: force 20.0% Step Time Lambda 29450500 589010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00176e+03 1.22082e+04 2.59519e+01 5.42925e+01 -9.11993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42310e+04 -1.52637e+04 -1.25404e+05 3.10975e+04 -9.43063e+04 Temperature Pressure (bar) Constr. rmsd 2.97462e+02 -7.74268e+01 1.95478e-04 DD step 29450999 load imb.: force 21.1% Step Time Lambda 29451000 589020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10640e+03 1.22447e+04 1.71117e+01 6.26138e+01 -9.08201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53898e+04 -1.52497e+04 -1.26029e+05 3.09519e+04 -9.50769e+04 Temperature Pressure (bar) Constr. rmsd 2.96070e+02 6.20152e+01 1.95746e-04 DD step 29451499 load imb.: force 19.6% Step Time Lambda 29451500 589030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04128e+03 1.22114e+04 2.38694e+01 5.88115e+01 -9.08369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44425e+04 -1.51476e+04 -1.25092e+05 3.15313e+04 -9.35604e+04 Temperature Pressure (bar) Constr. rmsd 3.01612e+02 -4.31770e+01 1.97345e-04 DD step 29451999 load imb.: force 18.6% Step Time Lambda 29452000 589040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16001e+03 1.23119e+04 5.48456e+01 5.21700e+01 -9.11163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46656e+04 -1.54113e+04 -1.25614e+05 3.16219e+04 -9.39923e+04 Temperature Pressure (bar) Constr. rmsd 3.02479e+02 -1.25679e+01 1.95962e-04 DD step 29452499 load imb.: force 19.5% Step Time Lambda 29452500 589050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97419e+03 1.24369e+04 5.89573e+01 5.90733e+01 -9.18718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46731e+04 -1.52538e+04 -1.26270e+05 3.16767e+04 -9.45930e+04 Temperature Pressure (bar) Constr. rmsd 3.03003e+02 -3.11964e+01 1.99460e-04 DD step 29452999 load imb.: force 21.3% Step Time Lambda 29453000 589060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16820e+03 1.20767e+04 4.09495e+01 5.20440e+01 -9.11490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41348e+04 -1.51486e+04 -1.25094e+05 3.16971e+04 -9.33974e+04 Temperature Pressure (bar) Constr. rmsd 3.03198e+02 -6.67366e+01 2.04090e-04 DD step 29453499 load imb.: force 17.8% Step Time Lambda 29453500 589070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19810e+03 1.22924e+04 3.24834e+01 6.38624e+01 -9.04129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52006e+04 -1.52657e+04 -1.25292e+05 3.15000e+04 -9.37922e+04 Temperature Pressure (bar) Constr. rmsd 3.01313e+02 -9.03824e+01 2.03265e-04 DD step 29453999 load imb.: force 20.7% Step Time Lambda 29454000 589080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00328e+03 1.24131e+04 4.20345e+01 3.71567e+01 -9.13077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45786e+04 -1.52622e+04 -1.25653e+05 3.14771e+04 -9.41758e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 -8.65567e+01 1.90663e-04 DD step 29454499 load imb.: force 19.6% Step Time Lambda 29454500 589090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07204e+03 1.23105e+04 2.69956e+01 6.54424e+01 -9.17452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50397e+04 -1.52750e+04 -1.26585e+05 3.17519e+04 -9.48331e+04 Temperature Pressure (bar) Constr. rmsd 3.03722e+02 -5.89180e+01 2.02408e-04 DD step 29454999 load imb.: force 19.7% Step Time Lambda 29455000 589100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98082e+03 1.22913e+04 3.53707e+01 7.53256e+01 -9.01083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51113e+04 -1.51565e+04 -1.24993e+05 3.13428e+04 -9.36505e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 3.31210e+01 1.92094e-04 DD step 29455499 load imb.: force 18.0% Step Time Lambda 29455500 589110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81390e+03 1.23784e+04 1.74021e+01 5.06154e+01 -9.16820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47588e+04 -1.51052e+04 -1.26286e+05 3.14984e+04 -9.47872e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 8.78187e+01 2.06351e-04 DD step 29455999 load imb.: force 20.0% Step Time Lambda 29456000 589120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87956e+03 1.22841e+04 4.72822e+01 6.21026e+01 -9.06817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46416e+04 -1.52070e+04 -1.25257e+05 3.15987e+04 -9.36586e+04 Temperature Pressure (bar) Constr. rmsd 3.02257e+02 8.68083e+00 1.92316e-04 DD step 29456499 load imb.: force 22.1% Step Time Lambda 29456500 589130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01009e+03 1.22492e+04 3.60336e+01 7.32104e+01 -9.08164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46514e+04 -1.52826e+04 -1.25382e+05 3.11539e+04 -9.42279e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 5.01573e+01 1.93921e-04 DD step 29456999 load imb.: force 23.7% Step Time Lambda 29457000 589140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07511e+03 1.23460e+04 3.58288e+01 3.66097e+01 -9.11988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53555e+04 -1.52445e+04 -1.26305e+05 3.09700e+04 -9.53352e+04 Temperature Pressure (bar) Constr. rmsd 2.96243e+02 -5.78516e+01 2.00988e-04 DD step 29457499 load imb.: force 21.1% Step Time Lambda 29457500 589150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08299e+03 1.23107e+04 3.14549e+01 6.23383e+01 -9.12528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45630e+04 -1.52260e+04 -1.25554e+05 3.13596e+04 -9.41947e+04 Temperature Pressure (bar) Constr. rmsd 2.99970e+02 -3.56497e+01 1.97804e-04 DD step 29457999 load imb.: force 19.7% Step Time Lambda 29458000 589160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05530e+03 1.22339e+04 2.71368e+01 6.05750e+01 -9.07472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50677e+04 -1.53110e+04 -1.25749e+05 3.08886e+04 -9.48604e+04 Temperature Pressure (bar) Constr. rmsd 2.95464e+02 2.92442e+01 1.83795e-04 DD step 29458499 load imb.: force 17.4% Step Time Lambda 29458500 589170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05802e+03 1.21715e+04 1.94877e+01 6.69912e+01 -9.07278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49685e+04 -1.52542e+04 -1.25635e+05 3.18055e+04 -9.38291e+04 Temperature Pressure (bar) Constr. rmsd 3.04235e+02 -3.44175e+01 1.87455e-04 DD step 29458999 load imb.: force 21.7% Step Time Lambda 29459000 589180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09836e+03 1.20894e+04 3.59264e+01 6.64238e+01 -9.12295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45891e+04 -1.50032e+04 -1.25532e+05 3.17678e+04 -9.37639e+04 Temperature Pressure (bar) Constr. rmsd 3.03875e+02 8.77759e+00 2.06087e-04 DD step 29459499 load imb.: force 20.8% Step Time Lambda 29459500 589190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91014e+03 1.21369e+04 4.66955e+01 7.47869e+01 -9.06704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41992e+04 -1.51217e+04 -1.24823e+05 3.10246e+04 -9.37982e+04 Temperature Pressure (bar) Constr. rmsd 2.96765e+02 5.10077e+01 2.01620e-04 DD step 29459999 load imb.: force 23.0% Step Time Lambda 29460000 589200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97009e+03 1.21601e+04 5.03237e+01 6.32872e+01 -9.13556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44068e+04 -1.50048e+04 -1.25523e+05 3.17042e+04 -9.38192e+04 Temperature Pressure (bar) Constr. rmsd 3.03266e+02 1.95542e+01 2.02880e-04 DD step 29460499 load imb.: force 18.4% Step Time Lambda 29460500 589210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94446e+03 1.22674e+04 3.27055e+01 6.81597e+01 -9.08708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45879e+04 -1.52859e+04 -1.25432e+05 3.10733e+04 -9.43586e+04 Temperature Pressure (bar) Constr. rmsd 2.97232e+02 4.84135e+01 2.04066e-04 DD step 29460999 load imb.: force 17.5% Step Time Lambda 29461000 589220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16250e+03 1.23681e+04 2.36234e+01 6.50521e+01 -9.09569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49659e+04 -1.52734e+04 -1.25577e+05 3.15947e+04 -9.39822e+04 Temperature Pressure (bar) Constr. rmsd 3.02219e+02 -4.98155e+01 1.96261e-04 DD step 29461499 load imb.: force 17.9% Step Time Lambda 29461500 589230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03379e+03 1.21715e+04 3.07147e+01 4.99112e+01 -9.06942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47236e+04 -1.52120e+04 -1.25344e+05 3.16939e+04 -9.36499e+04 Temperature Pressure (bar) Constr. rmsd 3.03168e+02 1.44068e+02 2.02914e-04 DD step 29461999 load imb.: force 22.7% Step Time Lambda 29462000 589240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26504e+03 1.21847e+04 2.62470e+01 6.83434e+01 -9.12659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45114e+04 -1.52706e+04 -1.25504e+05 3.15524e+04 -9.39512e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 3.79536e+01 1.99925e-04 DD step 29462499 load imb.: force 20.5% Step Time Lambda 29462500 589250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98446e+03 1.22981e+04 4.12386e+01 5.69413e+01 -9.09371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49101e+04 -1.52754e+04 -1.25742e+05 3.14227e+04 -9.43190e+04 Temperature Pressure (bar) Constr. rmsd 3.00574e+02 -1.89414e+01 1.92860e-04 DD step 29462999 load imb.: force 21.7% Step Time Lambda 29463000 589260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15403e+03 1.22978e+04 4.16605e+01 7.51562e+01 -9.10824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40424e+04 -1.51377e+04 -1.24694e+05 3.16502e+04 -9.30436e+04 Temperature Pressure (bar) Constr. rmsd 3.02750e+02 6.83194e+00 1.99246e-04 DD step 29463499 load imb.: force 24.2% Step Time Lambda 29463500 589270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04108e+03 1.24047e+04 2.64111e+01 7.40634e+01 -9.08009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54653e+04 -1.53473e+04 -1.26067e+05 3.11127e+04 -9.49546e+04 Temperature Pressure (bar) Constr. rmsd 2.97608e+02 -3.02758e+01 2.09015e-04 DD step 29463999 load imb.: force 22.6% Step Time Lambda 29464000 589280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97294e+03 1.23825e+04 3.18272e+01 5.94792e+01 -9.06687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47057e+04 -1.51683e+04 -1.25096e+05 3.14040e+04 -9.36919e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 2.47878e+01 1.95200e-04 DD step 29464499 load imb.: force 21.2% Step Time Lambda 29464500 589290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07456e+03 1.22916e+04 3.43394e+01 4.87755e+01 -9.14993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48369e+04 -1.52174e+04 -1.26104e+05 3.13171e+04 -9.47872e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 -8.64949e+01 1.90060e-04 DD step 29464999 load imb.: force 20.6% Step Time Lambda 29465000 589300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01261e+03 1.21043e+04 2.57372e+01 6.62747e+01 -9.12374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41272e+04 -1.50497e+04 -1.25205e+05 3.14916e+04 -9.37138e+04 Temperature Pressure (bar) Constr. rmsd 3.01232e+02 -2.30496e+01 2.04243e-04 DD step 29465499 load imb.: force 20.1% Step Time Lambda 29465500 589310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20213e+03 1.20744e+04 2.87358e+01 8.24225e+01 -9.10029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43071e+04 -1.50554e+04 -1.24978e+05 3.18330e+04 -9.31446e+04 Temperature Pressure (bar) Constr. rmsd 3.04498e+02 1.17085e+02 1.98263e-04 DD step 29465999 load imb.: force 18.1% Step Time Lambda 29466000 589320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11014e+03 1.21254e+04 2.94635e+01 9.30043e+01 -9.09442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44797e+04 -1.51953e+04 -1.25261e+05 3.15319e+04 -9.37292e+04 Temperature Pressure (bar) Constr. rmsd 3.01618e+02 6.46361e+01 1.93178e-04 DD step 29466499 load imb.: force 22.6% Step Time Lambda 29466500 589330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16592e+03 1.24361e+04 4.90651e+01 5.64307e+01 -9.10798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49920e+04 -1.52721e+04 -1.25636e+05 3.16756e+04 -9.39607e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 -6.44079e+01 2.03473e-04 DD step 29466999 load imb.: force 18.8% Step Time Lambda 29467000 589340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05022e+03 1.22387e+04 4.20759e+01 5.20845e+01 -9.08641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43366e+04 -1.52740e+04 -1.25092e+05 3.13992e+04 -9.36924e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 -7.89183e+01 1.91410e-04 DD step 29467499 load imb.: force 19.3% Step Time Lambda 29467500 589350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01918e+03 1.22548e+04 3.60705e+01 7.31192e+01 -9.09471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51280e+04 -1.52521e+04 -1.25944e+05 3.16765e+04 -9.42674e+04 Temperature Pressure (bar) Constr. rmsd 3.03002e+02 7.33576e+01 1.92541e-04 DD step 29467999 load imb.: force 22.9% Step Time Lambda 29468000 589360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25050e+03 1.22685e+04 2.64237e+01 5.59865e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48920e+04 -1.53828e+04 -1.25830e+05 3.17234e+04 -9.41070e+04 Temperature Pressure (bar) Constr. rmsd 3.03450e+02 -2.83326e+01 2.00094e-04 DD step 29468499 load imb.: force 18.5% Step Time Lambda 29468500 589370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02252e+03 1.22951e+04 2.68166e+01 8.60505e+01 -9.15077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47787e+04 -1.51651e+04 -1.26021e+05 3.14248e+04 -9.45963e+04 Temperature Pressure (bar) Constr. rmsd 3.00593e+02 6.92441e+01 1.85350e-04 DD step 29468999 load imb.: force 19.9% Step Time Lambda 29469000 589380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84998e+03 1.24026e+04 3.12878e+01 5.79368e+01 -9.14818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46276e+04 -1.51937e+04 -1.25961e+05 3.10937e+04 -9.48675e+04 Temperature Pressure (bar) Constr. rmsd 2.97426e+02 -4.45492e+01 1.99763e-04 DD step 29469499 load imb.: force 21.7% Step Time Lambda 29469500 589390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00196e+03 1.23166e+04 4.23022e+01 6.21737e+01 -9.12147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47698e+04 -1.52633e+04 -1.25825e+05 3.10111e+04 -9.48136e+04 Temperature Pressure (bar) Constr. rmsd 2.96636e+02 3.56153e+01 2.04340e-04 DD step 29469999 load imb.: force 17.6% Step Time Lambda 29470000 589400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09670e+03 1.23855e+04 5.80368e+01 7.33647e+01 -9.16472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49688e+04 -1.52530e+04 -1.26255e+05 3.14552e+04 -9.48002e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 2.85421e+01 2.10872e-04 DD step 29470499 load imb.: force 18.5% Step Time Lambda 29470500 589410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98117e+03 1.22046e+04 2.36616e+01 6.93818e+01 -9.15473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42567e+04 -1.53844e+04 -1.25910e+05 3.16572e+04 -9.42523e+04 Temperature Pressure (bar) Constr. rmsd 3.02816e+02 -8.20638e+01 1.91829e-04 DD step 29470999 load imb.: force 18.0% Step Time Lambda 29471000 589420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90917e+03 1.23562e+04 3.76131e+01 6.99958e+01 -9.07766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54201e+04 -1.53488e+04 -1.26173e+05 3.13639e+04 -9.48087e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 9.20591e-01 2.01133e-04 DD step 29471499 load imb.: force 18.8% Step Time Lambda 29471500 589430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99747e+03 1.24170e+04 2.24366e+01 7.62658e+01 -9.10025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46494e+04 -1.52852e+04 -1.25424e+05 3.09169e+04 -9.45071e+04 Temperature Pressure (bar) Constr. rmsd 2.95735e+02 -5.02685e+00 1.94178e-04 DD step 29471999 load imb.: force 21.8% Step Time Lambda 29472000 589440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11891e+03 1.22276e+04 3.77210e+01 8.41092e+01 -9.15903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47599e+04 -1.52994e+04 -1.26181e+05 3.17573e+04 -9.44241e+04 Temperature Pressure (bar) Constr. rmsd 3.03774e+02 -2.68006e+01 1.96554e-04 DD step 29472499 load imb.: force 20.3% Step Time Lambda 29472500 589450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06630e+03 1.22301e+04 2.32929e+01 7.10572e+01 -9.17311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46397e+04 -1.51902e+04 -1.26170e+05 3.13513e+04 -9.48190e+04 Temperature Pressure (bar) Constr. rmsd 2.99890e+02 -1.24676e+02 1.89686e-04 DD step 29472999 load imb.: force 18.1% Step Time Lambda 29473000 589460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15203e+03 1.23092e+04 2.14949e+01 7.80697e+01 -9.13982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56937e+04 -1.53402e+04 -1.26871e+05 3.10824e+04 -9.57889e+04 Temperature Pressure (bar) Constr. rmsd 2.97319e+02 5.43241e+01 1.93750e-04 DD step 29473499 load imb.: force 22.6% Step Time Lambda 29473500 589470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00340e+03 1.24065e+04 4.20846e+01 5.16311e+01 -9.20110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47175e+04 -1.53107e+04 -1.26535e+05 3.11875e+04 -9.53479e+04 Temperature Pressure (bar) Constr. rmsd 2.98324e+02 5.46418e+01 1.92212e-04 DD step 29473999 load imb.: force 19.1% Step Time Lambda 29474000 589480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03190e+03 1.22882e+04 2.99954e+01 5.33106e+01 -9.17360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47729e+04 -1.54736e+04 -1.26579e+05 3.11694e+04 -9.54097e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 -6.43392e+01 1.86441e-04 DD step 29474499 load imb.: force 20.3% Step Time Lambda 29474500 589490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12364e+03 1.22757e+04 2.60960e+01 7.53035e+01 -9.13292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44025e+04 -1.53040e+04 -1.25535e+05 3.08962e+04 -9.46387e+04 Temperature Pressure (bar) Constr. rmsd 2.95537e+02 -1.54638e+02 1.83829e-04 DD step 29474999 load imb.: force 17.4% Step Time Lambda 29475000 589500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87051e+03 1.22411e+04 4.10156e+01 4.59482e+01 -9.15285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47757e+04 -1.51448e+04 -1.26250e+05 3.08747e+04 -9.53757e+04 Temperature Pressure (bar) Constr. rmsd 2.95331e+02 -1.57112e+01 1.94036e-04 DD step 29475499 load imb.: force 17.9% Step Time Lambda 29475500 589510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88791e+03 1.22058e+04 2.56224e+01 4.74869e+01 -9.09396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44959e+04 -1.51864e+04 -1.25455e+05 3.14937e+04 -9.39614e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 -5.50161e+00 1.95798e-04 DD step 29475999 load imb.: force 19.9% Step Time Lambda 29476000 589520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08868e+03 1.22833e+04 1.98863e+01 8.24170e+01 -9.15484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49720e+04 -1.51837e+04 -1.26230e+05 3.16528e+04 -9.45769e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 -3.67188e+01 1.96405e-04 DD step 29476499 load imb.: force 19.9% Step Time Lambda 29476500 589530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10103e+03 1.21231e+04 2.77305e+01 7.78871e+01 -9.14803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44035e+04 -1.50738e+04 -1.25628e+05 3.13387e+04 -9.42891e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 -1.17257e+01 1.89216e-04 DD step 29476999 load imb.: force 23.3% Step Time Lambda 29477000 589540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03277e+03 1.22466e+04 3.08211e+01 6.98816e+01 -9.11517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54155e+04 -1.51945e+04 -1.26382e+05 3.19549e+04 -9.44267e+04 Temperature Pressure (bar) Constr. rmsd 3.05664e+02 1.91155e+01 2.09355e-04 DD step 29477499 load imb.: force 17.7% Step Time Lambda 29477500 589550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12793e+03 1.20163e+04 3.21827e+01 4.83622e+01 -9.05870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49852e+04 -1.52343e+04 -1.25582e+05 3.15157e+04 -9.40660e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 1.12517e+02 1.96493e-04 DD step 29477999 load imb.: force 16.9% Step Time Lambda 29478000 589560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86389e+03 1.23579e+04 3.42134e+01 5.79503e+01 -9.14105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46154e+04 -1.52232e+04 -1.25935e+05 3.16215e+04 -9.43136e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 -6.62500e+01 1.88613e-04 DD step 29478499 load imb.: force 21.6% Step Time Lambda 29478500 589570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07642e+03 1.22500e+04 3.33595e+01 6.91846e+01 -9.09732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49857e+04 -1.52257e+04 -1.25755e+05 3.11994e+04 -9.45560e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 -7.11591e+01 2.08401e-04 DD step 29478999 load imb.: force 18.6% Step Time Lambda 29479000 589580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00450e+03 1.20983e+04 3.74101e+01 7.06095e+01 -9.09058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47214e+04 -1.51695e+04 -1.25586e+05 3.15173e+04 -9.40686e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 -1.59924e+01 1.96318e-04 DD step 29479499 load imb.: force 18.1% Step Time Lambda 29479500 589590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15258e+03 1.22097e+04 3.49731e+01 7.37298e+01 -9.10855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44036e+04 -1.52260e+04 -1.25244e+05 3.10162e+04 -9.42280e+04 Temperature Pressure (bar) Constr. rmsd 2.96685e+02 1.82274e+01 1.94284e-04 DD step 29479999 load imb.: force 23.2% Step Time Lambda 29480000 589600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14672e+03 1.21945e+04 3.06142e+01 5.40564e+01 -9.13124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45384e+04 -1.52651e+04 -1.25690e+05 3.09445e+04 -9.47455e+04 Temperature Pressure (bar) Constr. rmsd 2.95999e+02 -2.03904e+01 2.02975e-04 DD step 29480499 load imb.: force 20.3% Step Time Lambda 29480500 589610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90657e+03 1.20821e+04 3.22401e+01 5.28526e+01 -9.13349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43141e+04 -1.51609e+04 -1.25736e+05 3.11262e+04 -9.46100e+04 Temperature Pressure (bar) Constr. rmsd 2.97737e+02 -3.43307e+01 1.92349e-04 DD step 29480999 load imb.: force 18.8% Step Time Lambda 29481000 589620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16853e+03 1.22678e+04 3.12983e+01 5.57311e+01 -9.13496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48805e+04 -1.52938e+04 -1.26000e+05 3.11059e+04 -9.48945e+04 Temperature Pressure (bar) Constr. rmsd 2.97543e+02 -7.22967e+01 1.93009e-04 DD step 29481499 load imb.: force 17.8% Step Time Lambda 29481500 589630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94059e+03 1.24257e+04 4.01544e+01 5.32713e+01 -9.10244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50791e+04 -1.52229e+04 -1.25867e+05 3.10300e+04 -9.48367e+04 Temperature Pressure (bar) Constr. rmsd 2.96817e+02 -8.19620e+01 2.00258e-04 DD step 29481999 load imb.: force 18.1% Step Time Lambda 29482000 589640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88930e+03 1.22559e+04 2.94867e+01 6.53352e+01 -9.11837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51056e+04 -1.52086e+04 -1.26258e+05 3.12943e+04 -9.49636e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 -1.12766e+01 1.99275e-04 DD step 29482499 load imb.: force 20.7% Step Time Lambda 29482500 589650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04554e+03 1.21658e+04 3.96007e+01 6.99308e+01 -9.11531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48879e+04 -1.51969e+04 -1.25917e+05 3.07150e+04 -9.52020e+04 Temperature Pressure (bar) Constr. rmsd 2.93804e+02 5.09166e+01 1.92115e-04 DD step 29482999 load imb.: force 22.1% Step Time Lambda 29483000 589660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09741e+03 1.24053e+04 2.38004e+01 6.93050e+01 -9.20050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50105e+04 -1.54059e+04 -1.26826e+05 3.11393e+04 -9.56863e+04 Temperature Pressure (bar) Constr. rmsd 2.97863e+02 3.09788e+01 1.98367e-04 DD step 29483499 load imb.: force 18.3% Step Time Lambda 29483500 589670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02995e+03 1.22031e+04 3.63073e+01 4.62433e+01 -9.12856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48675e+04 -1.53303e+04 -1.26168e+05 3.12313e+04 -9.49365e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 -7.39924e+01 1.99190e-04 DD step 29483999 load imb.: force 20.9% Step Time Lambda 29484000 589680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84871e+03 1.22457e+04 3.48963e+01 6.45858e+01 -9.09370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47022e+04 -1.51808e+04 -1.25626e+05 3.14825e+04 -9.41436e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 -6.17882e+01 1.96485e-04 DD step 29484499 load imb.: force 20.8% Step Time Lambda 29484500 589690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32579e+03 1.22168e+04 2.86685e+01 5.13771e+01 -9.14285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41735e+04 -1.52994e+04 -1.25279e+05 3.15149e+04 -9.37638e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 -1.21303e+01 2.03527e-04 DD step 29484999 load imb.: force 23.2% Step Time Lambda 29485000 589700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14714e+03 1.24054e+04 2.75687e+01 5.42991e+01 -9.11487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49246e+04 -1.52878e+04 -1.25727e+05 3.15323e+04 -9.41945e+04 Temperature Pressure (bar) Constr. rmsd 3.01622e+02 2.06210e+01 1.91423e-04 DD step 29485499 load imb.: force 22.5% Step Time Lambda 29485500 589710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35723e+03 1.21886e+04 4.33374e+01 6.47162e+01 -9.15468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50261e+04 -1.54089e+04 -1.26328e+05 3.09856e+04 -9.53424e+04 Temperature Pressure (bar) Constr. rmsd 2.96392e+02 1.97413e+01 1.93305e-04 DD step 29485999 load imb.: force 21.6% Step Time Lambda 29486000 589720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00793e+03 1.22300e+04 2.79077e+01 6.39874e+01 -9.09864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47293e+04 -1.51261e+04 -1.25512e+05 3.08601e+04 -9.46517e+04 Temperature Pressure (bar) Constr. rmsd 2.95192e+02 9.44621e+00 1.83890e-04 DD step 29486499 load imb.: force 17.9% Step Time Lambda 29486500 589730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12296e+03 1.20418e+04 4.22097e+01 6.02592e+01 -9.08749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44751e+04 -1.52708e+04 -1.25353e+05 3.15822e+04 -9.37712e+04 Temperature Pressure (bar) Constr. rmsd 3.02099e+02 4.97745e+01 1.95803e-04 DD step 29486999 load imb.: force 22.7% Step Time Lambda 29487000 589740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94763e+03 1.21522e+04 3.68729e+01 5.59402e+01 -9.08061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42567e+04 -1.52086e+04 -1.25079e+05 3.14698e+04 -9.36089e+04 Temperature Pressure (bar) Constr. rmsd 3.01024e+02 5.56888e+01 2.10401e-04 DD step 29487499 load imb.: force 16.6% Step Time Lambda 29487500 589750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17927e+03 1.23408e+04 2.91337e+01 6.93442e+01 -9.14294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46258e+04 -1.51777e+04 -1.25614e+05 3.16864e+04 -9.39280e+04 Temperature Pressure (bar) Constr. rmsd 3.03096e+02 1.51537e+02 1.96328e-04 DD step 29487999 load imb.: force 19.6% Step Time Lambda 29488000 589760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90997e+03 1.22075e+04 4.14368e+01 5.58073e+01 -9.13200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46960e+04 -1.52235e+04 -1.26025e+05 3.14523e+04 -9.45725e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 2.30626e+01 2.03771e-04 DD step 29488499 load imb.: force 19.3% Step Time Lambda 29488500 589770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91626e+03 1.21834e+04 3.05476e+01 8.38738e+01 -9.07126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51263e+04 -1.53270e+04 -1.25952e+05 3.12651e+04 -9.46867e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 1.00473e+01 1.98319e-04 DD step 29488999 load imb.: force 18.5% Step Time Lambda 29489000 589780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93715e+03 1.22256e+04 2.97860e+01 6.37845e+01 -9.09611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45092e+04 -1.51974e+04 -1.25411e+05 3.04755e+04 -9.49359e+04 Temperature Pressure (bar) Constr. rmsd 2.91513e+02 -7.28591e+01 1.86806e-04 DD step 29489499 load imb.: force 19.3% Step Time Lambda 29489500 589790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22346e+03 1.23044e+04 4.29231e+01 7.30097e+01 -9.17158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49851e+04 -1.53698e+04 -1.26427e+05 3.10241e+04 -9.54029e+04 Temperature Pressure (bar) Constr. rmsd 2.96761e+02 2.88370e+01 1.83758e-04 DD step 29489999 load imb.: force 17.5% Step Time Lambda 29490000 589800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01288e+03 1.23378e+04 3.50513e+01 6.38290e+01 -9.13481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48912e+04 -1.53204e+04 -1.26110e+05 3.16697e+04 -9.44405e+04 Temperature Pressure (bar) Constr. rmsd 3.02937e+02 -8.62483e+01 1.89003e-04 DD step 29490499 load imb.: force 21.2% Step Time Lambda 29490500 589810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27892e+03 1.23986e+04 2.97443e+01 5.69336e+01 -9.11705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52191e+04 -1.55048e+04 -1.26130e+05 3.14961e+04 -9.46342e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 1.76725e+01 1.97284e-04 DD step 29490999 load imb.: force 19.1% Step Time Lambda 29491000 589820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01832e+03 1.24520e+04 3.90392e+01 4.96316e+01 -9.13726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53174e+04 -1.54188e+04 -1.26550e+05 3.09900e+04 -9.55599e+04 Temperature Pressure (bar) Constr. rmsd 2.96434e+02 -3.86867e+01 1.94090e-04 DD step 29491499 load imb.: force 21.5% Step Time Lambda 29491500 589830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06257e+03 1.22903e+04 2.92251e+01 4.43926e+01 -9.10333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46739e+04 -1.53133e+04 -1.25594e+05 3.14003e+04 -9.41937e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 -5.01932e+01 2.00630e-04 DD step 29491999 load imb.: force 22.5% Step Time Lambda 29492000 589840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01335e+03 1.23905e+04 3.16135e+01 6.33912e+01 -9.09789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49655e+04 -1.53947e+04 -1.25840e+05 3.12884e+04 -9.45520e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 -4.56579e+01 1.99625e-04 DD step 29492499 load imb.: force 21.9% Step Time Lambda 29492500 589850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03662e+03 1.22304e+04 4.65432e+01 6.40040e+01 -9.12334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52007e+04 -1.52551e+04 -1.26312e+05 3.09405e+04 -9.53712e+04 Temperature Pressure (bar) Constr. rmsd 2.95961e+02 8.40344e+01 2.03888e-04 DD step 29492999 load imb.: force 17.2% Step Time Lambda 29493000 589860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20544e+03 1.24260e+04 2.84837e+01 3.82043e+01 -9.17976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48397e+04 -1.53227e+04 -1.26262e+05 3.14003e+04 -9.48616e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 -2.93484e+01 1.93157e-04 DD step 29493499 load imb.: force 19.4% Step Time Lambda 29493500 589870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14170e+03 1.22802e+04 4.84777e+01 7.55542e+01 -9.13418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51149e+04 -1.53253e+04 -1.26236e+05 3.13881e+04 -9.48480e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 4.95148e+01 1.95339e-04 DD step 29493999 load imb.: force 20.4% Step Time Lambda 29494000 589880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03727e+03 1.20731e+04 3.41555e+01 6.11597e+01 -9.08552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43896e+04 -1.51436e+04 -1.25183e+05 3.16681e+04 -9.35146e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 4.15190e+01 1.95492e-04 DD step 29494499 load imb.: force 19.0% Step Time Lambda 29494500 589890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08086e+03 1.21966e+04 3.69787e+01 6.87066e+01 -9.13820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52071e+04 -1.53717e+04 -1.26578e+05 3.12123e+04 -9.53654e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 4.78025e+00 1.92145e-04 DD step 29494999 load imb.: force 21.8% Step Time Lambda 29495000 589900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00492e+03 1.21926e+04 3.15042e+01 8.38913e+01 -9.10523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42884e+04 -1.52209e+04 -1.25249e+05 3.15676e+04 -9.36810e+04 Temperature Pressure (bar) Constr. rmsd 3.01960e+02 2.00159e+01 2.01192e-04 DD step 29495499 load imb.: force 21.4% Step Time Lambda 29495500 589910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14687e+03 1.19870e+04 3.83209e+01 5.40206e+01 -9.14038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47267e+04 -1.52114e+04 -1.26116e+05 3.11677e+04 -9.49479e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 1.05380e+02 1.87777e-04 DD step 29495999 load imb.: force 19.4% Step Time Lambda 29496000 589920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26155e+03 1.23606e+04 1.30799e+01 5.63941e+01 -9.12332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45215e+04 -1.52651e+04 -1.25328e+05 3.14981e+04 -9.38300e+04 Temperature Pressure (bar) Constr. rmsd 3.01295e+02 5.92054e+01 2.04400e-04 DD step 29496499 load imb.: force 19.5% Step Time Lambda 29496500 589930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01358e+03 1.22624e+04 1.71114e+01 7.29040e+01 -9.10427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49272e+04 -1.52709e+04 -1.25875e+05 3.14582e+04 -9.44167e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 -2.56042e+01 1.99596e-04 DD step 29496999 load imb.: force 21.4% Step Time Lambda 29497000 589940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21594e+03 1.22388e+04 2.53659e+01 8.10334e+01 -9.14644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48705e+04 -1.53150e+04 -1.26089e+05 3.20094e+04 -9.40793e+04 Temperature Pressure (bar) Constr. rmsd 3.06186e+02 2.60196e+00 1.92326e-04 DD step 29497499 load imb.: force 24.1% Step Time Lambda 29497500 589950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23629e+03 1.23134e+04 2.87522e+01 5.76624e+01 -9.14079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52240e+04 -1.53116e+04 -1.26307e+05 3.17757e+04 -9.45316e+04 Temperature Pressure (bar) Constr. rmsd 3.03951e+02 -2.23920e+01 2.08312e-04 DD step 29497999 load imb.: force 18.8% Step Time Lambda 29498000 589960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07054e+03 1.23019e+04 3.18955e+01 6.10474e+01 -9.11842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47852e+04 -1.52812e+04 -1.25785e+05 3.16102e+04 -9.41750e+04 Temperature Pressure (bar) Constr. rmsd 3.02367e+02 6.70916e+01 1.87076e-04 DD step 29498499 load imb.: force 19.8% Step Time Lambda 29498500 589970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03922e+03 1.21755e+04 3.99437e+01 6.29795e+01 -9.06769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53675e+04 -1.52137e+04 -1.25940e+05 3.11154e+04 -9.48250e+04 Temperature Pressure (bar) Constr. rmsd 2.97634e+02 4.01404e+01 1.84851e-04 DD step 29498999 load imb.: force 18.0% Step Time Lambda 29499000 589980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17723e+03 1.23772e+04 4.65532e+01 5.17719e+01 -9.10247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51798e+04 -1.54098e+04 -1.25962e+05 3.13404e+04 -9.46211e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 4.18760e+01 1.98196e-04 DD step 29499499 load imb.: force 21.8% Step Time Lambda 29499500 589990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12698e+03 1.23221e+04 3.74876e+01 5.81689e+01 -9.14050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47201e+04 -1.53441e+04 -1.25924e+05 3.14070e+04 -9.45174e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 1.33069e+01 1.95032e-04 DD step 29499999 load imb.: force 19.6% Step Time Lambda 29500000 590000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02125e+03 1.23856e+04 3.80779e+01 6.25262e+01 -9.09483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46579e+04 -1.52369e+04 -1.25336e+05 3.15129e+04 -9.38228e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 3.86258e+01 1.96789e-04 DD step 29500499 load imb.: force 17.9% Step Time Lambda 29500500 590010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18922e+03 1.23590e+04 4.08332e+01 4.08567e+01 -9.09977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50641e+04 -1.54084e+04 -1.25840e+05 3.12919e+04 -9.45482e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 2.55868e+01 1.95752e-04 DD step 29500999 load imb.: force 20.7% Step Time Lambda 29501000 590020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29734e+03 1.21939e+04 2.89800e+01 6.23288e+01 -9.16553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49029e+04 -1.53378e+04 -1.26313e+05 3.11397e+04 -9.51736e+04 Temperature Pressure (bar) Constr. rmsd 2.97867e+02 -2.04360e+01 1.90040e-04 DD step 29501499 load imb.: force 22.8% Step Time Lambda 29501500 590030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20188e+03 1.23796e+04 3.05895e+01 2.91324e+01 -9.16615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54840e+04 -1.53885e+04 -1.26893e+05 3.14674e+04 -9.54254e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 1.43768e+02 2.04475e-04 DD step 29501999 load imb.: force 20.3% Step Time Lambda 29502000 590040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02743e+03 1.21720e+04 3.70095e+01 6.25283e+01 -9.09400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49776e+04 -1.52003e+04 -1.25819e+05 3.13261e+04 -9.44929e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 1.81298e+00 1.90946e-04 DD step 29502499 load imb.: force 18.7% Step Time Lambda 29502500 590050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00586e+03 1.21662e+04 3.98920e+01 6.33761e+01 -9.12807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46787e+04 -1.51189e+04 -1.25803e+05 3.11324e+04 -9.46706e+04 Temperature Pressure (bar) Constr. rmsd 2.97797e+02 -8.43908e+01 2.03326e-04 DD step 29502999 load imb.: force 17.9% Step Time Lambda 29503000 590060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14971e+03 1.20215e+04 4.76936e+01 5.91941e+01 -9.08180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45788e+04 -1.51264e+04 -1.25245e+05 3.16707e+04 -9.35744e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 4.97613e+01 1.96440e-04 DD step 29503499 load imb.: force 19.1% Step Time Lambda 29503500 590070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81823e+03 1.23995e+04 2.73387e+01 6.78793e+01 -9.09520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45938e+04 -1.51780e+04 -1.25411e+05 3.16881e+04 -9.37228e+04 Temperature Pressure (bar) Constr. rmsd 3.03112e+02 -1.06698e+02 2.00915e-04 DD step 29503999 load imb.: force 18.4% Step Time Lambda 29504000 590080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08173e+03 1.23069e+04 4.50300e+01 4.46728e+01 -9.12075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50024e+04 -1.52469e+04 -1.25978e+05 3.08655e+04 -9.51130e+04 Temperature Pressure (bar) Constr. rmsd 2.95243e+02 5.78286e+01 1.89331e-04 DD step 29504499 load imb.: force 18.9% Step Time Lambda 29504500 590090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01575e+03 1.23529e+04 2.85294e+01 6.41189e+01 -9.12196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50197e+04 -1.52932e+04 -1.26071e+05 3.19703e+04 -9.41009e+04 Temperature Pressure (bar) Constr. rmsd 3.05811e+02 -4.26063e+01 1.92145e-04 DD step 29504999 load imb.: force 17.6% Step Time Lambda 29505000 590100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07957e+03 1.21590e+04 2.90091e+01 4.88247e+01 -9.07596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45760e+04 -1.52911e+04 -1.25310e+05 3.18493e+04 -9.34610e+04 Temperature Pressure (bar) Constr. rmsd 3.04654e+02 5.27762e+00 2.00350e-04 DD step 29505499 load imb.: force 19.1% Step Time Lambda 29505500 590110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08006e+03 1.21566e+04 2.18034e+01 6.81604e+01 -9.16881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46288e+04 -1.51694e+04 -1.26160e+05 3.13637e+04 -9.47960e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 6.33558e+01 1.98772e-04 DD step 29505999 load imb.: force 17.1% Step Time Lambda 29506000 590120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16485e+03 1.20317e+04 2.94237e+01 5.71478e+01 -9.13278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43054e+04 -1.51288e+04 -1.25479e+05 3.14527e+04 -9.40261e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 1.85488e+01 1.96795e-04 DD step 29506499 load imb.: force 16.7% Step Time Lambda 29506500 590130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20131e+03 1.21632e+04 4.12292e+01 5.46286e+01 -9.06943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41831e+04 -1.52295e+04 -1.24647e+05 3.14796e+04 -9.31669e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 -2.79067e+00 1.91591e-04 DD step 29506999 load imb.: force 19.6% Step Time Lambda 29507000 590140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05500e+03 1.20560e+04 3.70805e+01 6.99233e+01 -9.14064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42295e+04 -1.50666e+04 -1.25484e+05 3.16034e+04 -9.38811e+04 Temperature Pressure (bar) Constr. rmsd 3.02301e+02 1.05793e+02 2.05782e-04 DD step 29507499 load imb.: force 20.5% Step Time Lambda 29507500 590150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07057e+03 1.21576e+04 3.85213e+01 4.81991e+01 -9.15212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42079e+04 -1.52644e+04 -1.25679e+05 3.09989e+04 -9.46798e+04 Temperature Pressure (bar) Constr. rmsd 2.96520e+02 -4.19904e+01 1.79015e-04 DD step 29507999 load imb.: force 19.3% Step Time Lambda 29508000 590160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10470e+03 1.21432e+04 2.37517e+01 6.22618e+01 -9.14339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43128e+04 -1.52268e+04 -1.25640e+05 3.15709e+04 -9.40686e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 7.47880e+01 2.04951e-04 DD step 29508499 load imb.: force 19.1% Step Time Lambda 29508500 590170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06869e+03 1.20239e+04 3.79307e+01 6.05533e+01 -9.15835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36826e+04 -1.50510e+04 -1.25126e+05 3.11450e+04 -9.39810e+04 Temperature Pressure (bar) Constr. rmsd 2.97917e+02 -7.24520e+01 1.88880e-04 DD step 29508999 load imb.: force 21.8% Step Time Lambda 29509000 590180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07155e+03 1.23432e+04 3.30657e+01 6.40003e+01 -9.14784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48322e+04 -1.53616e+04 -1.26160e+05 3.14825e+04 -9.46778e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 2.99667e+00 1.97466e-04 DD step 29509499 load imb.: force 20.4% Step Time Lambda 29509500 590190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04446e+03 1.24144e+04 3.42809e+01 5.64911e+01 -9.04525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56020e+04 -1.54228e+04 -1.25928e+05 3.18792e+04 -9.40485e+04 Temperature Pressure (bar) Constr. rmsd 3.04940e+02 9.73397e+01 1.96774e-04 DD step 29509999 load imb.: force 18.9% Step Time Lambda 29510000 590200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86761e+03 1.23448e+04 2.45469e+01 8.42928e+01 -9.11192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47597e+04 -1.51787e+04 -1.25736e+05 3.14668e+04 -9.42696e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 4.97558e+00 2.01054e-04 DD step 29510499 load imb.: force 19.0% Step Time Lambda 29510500 590210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20476e+03 1.19701e+04 4.13477e+01 6.86233e+01 -9.08804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45895e+04 -1.52417e+04 -1.25427e+05 3.14257e+04 -9.40010e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 -7.57361e+00 1.99349e-04 DD step 29510999 load imb.: force 20.4% Step Time Lambda 29511000 590220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09072e+03 1.22216e+04 3.59644e+01 6.18147e+01 -9.09672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45014e+04 -1.52624e+04 -1.25321e+05 3.16515e+04 -9.36694e+04 Temperature Pressure (bar) Constr. rmsd 3.02762e+02 -4.96869e+01 2.03162e-04 DD step 29511499 load imb.: force 17.6% Step Time Lambda 29511500 590230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24666e+03 1.21338e+04 5.03792e+01 1.01720e+02 -9.16680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36647e+04 -1.51320e+04 -1.24932e+05 3.16178e+04 -9.33143e+04 Temperature Pressure (bar) Constr. rmsd 3.02439e+02 5.22768e+01 1.91259e-04 DD step 29511999 load imb.: force 19.7% Step Time Lambda 29512000 590240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12358e+03 1.22427e+04 4.27651e+01 5.42204e+01 -9.12644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47726e+04 -1.52267e+04 -1.25800e+05 3.13806e+04 -9.44199e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 -4.08126e+01 2.00786e-04 DD step 29512499 load imb.: force 17.5% Step Time Lambda 29512500 590250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12715e+03 1.23804e+04 3.45936e+01 6.23855e+01 -9.09333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50803e+04 -1.52445e+04 -1.25654e+05 3.14197e+04 -9.42339e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 -2.45797e+01 1.97362e-04 DD step 29512999 load imb.: force 19.7% Step Time Lambda 29513000 590260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89899e+03 1.21808e+04 3.82835e+01 8.13308e+01 -9.12838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49081e+04 -1.51427e+04 -1.26135e+05 3.14736e+04 -9.46617e+04 Temperature Pressure (bar) Constr. rmsd 3.01060e+02 -6.53946e+01 1.96714e-04 DD step 29513499 load imb.: force 21.7% Step Time Lambda 29513500 590270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17719e+03 1.22302e+04 2.95342e+01 4.95129e+01 -9.12837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53598e+04 -1.52624e+04 -1.26420e+05 3.17971e+04 -9.46225e+04 Temperature Pressure (bar) Constr. rmsd 3.04154e+02 3.33730e+01 1.95301e-04 DD step 29513999 load imb.: force 17.9% Step Time Lambda 29514000 590280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02990e+03 1.23157e+04 3.58211e+01 6.44971e+01 -9.06393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51112e+04 -1.52346e+04 -1.25539e+05 3.11282e+04 -9.44110e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 -7.32857e+00 1.92110e-04 DD step 29514499 load imb.: force 18.6% Step Time Lambda 29514500 590290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16343e+03 1.24046e+04 4.37617e+01 5.68391e+01 -9.08906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51104e+04 -1.53208e+04 -1.25653e+05 3.12648e+04 -9.43884e+04 Temperature Pressure (bar) Constr. rmsd 2.99063e+02 4.06500e-01 1.97898e-04 DD step 29514999 load imb.: force 18.6% Step Time Lambda 29515000 590300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14638e+03 1.23784e+04 4.11810e+01 4.78701e+01 -9.12718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48692e+04 -1.53382e+04 -1.25865e+05 3.11322e+04 -9.47332e+04 Temperature Pressure (bar) Constr. rmsd 2.97795e+02 5.38503e+00 2.13329e-04 DD step 29515499 load imb.: force 18.9% Step Time Lambda 29515500 590310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97244e+03 1.24121e+04 2.99328e+01 6.32308e+01 -9.20202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48396e+04 -1.53996e+04 -1.26782e+05 3.18201e+04 -9.49615e+04 Temperature Pressure (bar) Constr. rmsd 3.04375e+02 -4.16561e+01 1.90817e-04 DD step 29515999 load imb.: force 19.7% Step Time Lambda 29516000 590320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13659e+03 1.23399e+04 3.14333e+01 6.58502e+01 -9.11554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46995e+04 -1.52235e+04 -1.25505e+05 3.13096e+04 -9.41950e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 -1.45967e+02 2.01662e-04 DD step 29516499 load imb.: force 19.0% Step Time Lambda 29516500 590330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92711e+03 1.21937e+04 3.30841e+01 6.20999e+01 -9.07932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44307e+04 -1.51816e+04 -1.25190e+05 3.16308e+04 -9.35587e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 -6.32714e+01 1.93901e-04 DD step 29516999 load imb.: force 19.4% Step Time Lambda 29517000 590340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01668e+03 1.22368e+04 3.59003e+01 7.47706e+01 -9.11924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44563e+04 -1.52002e+04 -1.25485e+05 3.14111e+04 -9.40737e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 -4.11215e+00 1.90786e-04 DD step 29517499 load imb.: force 20.3% Step Time Lambda 29517500 590350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12039e+03 1.24572e+04 3.43001e+01 6.03936e+01 -9.14312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52147e+04 -1.53413e+04 -1.26315e+05 3.12783e+04 -9.50365e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 7.83364e+01 2.06162e-04 DD step 29517999 load imb.: force 21.2% Step Time Lambda 29518000 590360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11271e+03 1.21601e+04 4.16590e+01 3.04721e+01 -9.12402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49723e+04 -1.51696e+04 -1.26037e+05 3.12985e+04 -9.47387e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 7.17133e+01 1.94690e-04 DD step 29518499 load imb.: force 20.5% Step Time Lambda 29518500 590370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01625e+03 1.21959e+04 3.17178e+01 5.17844e+01 -9.11566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48503e+04 -1.52231e+04 -1.25934e+05 3.12347e+04 -9.46996e+04 Temperature Pressure (bar) Constr. rmsd 2.98775e+02 -8.68039e+00 1.83142e-04 DD step 29518999 load imb.: force 20.2% Step Time Lambda 29519000 590380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84901e+03 1.21493e+04 2.95648e+01 8.35982e+01 -9.02799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50300e+04 -1.52387e+04 -1.25437e+05 3.13935e+04 -9.40436e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 6.94173e+01 1.90443e-04 DD step 29519499 load imb.: force 20.8% Step Time Lambda 29519500 590390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07325e+03 1.23101e+04 4.42676e+01 5.41855e+01 -9.11109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49957e+04 -1.52396e+04 -1.25864e+05 3.10860e+04 -9.47784e+04 Temperature Pressure (bar) Constr. rmsd 2.97352e+02 4.90733e+01 1.90553e-04 DD step 29519999 load imb.: force 23.1% Step Time Lambda 29520000 590400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01967e+03 1.22750e+04 4.58624e+01 4.99761e+01 -9.11249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47449e+04 -1.52086e+04 -1.25688e+05 3.19337e+04 -9.37541e+04 Temperature Pressure (bar) Constr. rmsd 3.05462e+02 -6.87564e+01 1.98451e-04 DD step 29520499 load imb.: force 17.2% Step Time Lambda 29520500 590410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02429e+03 1.22388e+04 2.66374e+01 4.41259e+01 -9.15673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37303e+04 -1.50890e+04 -1.25053e+05 3.13913e+04 -9.36616e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 -2.34885e+01 1.96275e-04 DD step 29520999 load imb.: force 20.1% Step Time Lambda 29521000 590420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04304e+03 1.24254e+04 3.15165e+01 6.87179e+01 -9.09314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50451e+04 -1.53981e+04 -1.25806e+05 3.12752e+04 -9.45307e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 -1.20586e+02 1.98149e-04 DD step 29521499 load imb.: force 22.8% Step Time Lambda 29521500 590430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05452e+03 1.24663e+04 2.87288e+01 6.87313e+01 -9.12951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50208e+04 -1.53104e+04 -1.26008e+05 3.15281e+04 -9.44798e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 -6.17612e+01 1.94043e-04 DD step 29521999 load imb.: force 22.5% Step Time Lambda 29522000 590440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90746e+03 1.21785e+04 3.82083e+01 7.14030e+01 -9.11219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49291e+04 -1.50881e+04 -1.25944e+05 3.10685e+04 -9.48750e+04 Temperature Pressure (bar) Constr. rmsd 2.97186e+02 2.16867e+01 1.90015e-04 DD step 29522499 load imb.: force 21.7% Step Time Lambda 29522500 590450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95086e+03 1.23328e+04 3.25590e+01 5.33773e+01 -9.11680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43811e+04 -1.53445e+04 -1.25524e+05 3.12184e+04 -9.43057e+04 Temperature Pressure (bar) Constr. rmsd 2.98619e+02 -1.26153e+01 1.90974e-04 DD step 29522999 load imb.: force 20.3% Step Time Lambda 29523000 590460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04440e+03 1.23150e+04 4.06423e+01 7.57704e+01 -9.12490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53017e+04 -1.52218e+04 -1.26297e+05 3.11561e+04 -9.51406e+04 Temperature Pressure (bar) Constr. rmsd 2.98023e+02 -1.31887e+01 1.90127e-04 DD step 29523499 load imb.: force 20.6% Step Time Lambda 29523500 590470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86552e+03 1.24697e+04 2.96039e+01 7.23956e+01 -9.06860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52538e+04 -1.52709e+04 -1.25774e+05 3.15254e+04 -9.42481e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 -5.42828e+01 1.95299e-04 DD step 29523999 load imb.: force 18.2% Step Time Lambda 29524000 590480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13781e+03 1.23028e+04 4.48839e+01 7.23547e+01 -9.08715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52665e+04 -1.53199e+04 -1.25900e+05 3.16763e+04 -9.42238e+04 Temperature Pressure (bar) Constr. rmsd 3.02999e+02 4.14113e+01 2.04880e-04 DD step 29524499 load imb.: force 20.3% Step Time Lambda 29524500 590490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10648e+03 1.22738e+04 3.49856e+01 5.91429e+01 -9.16130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53746e+04 -1.53032e+04 -1.26816e+05 3.14995e+04 -9.53168e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 -1.13201e+01 1.97726e-04 DD step 29524999 load imb.: force 16.1% Step Time Lambda 29525000 590500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21196e+03 1.23308e+04 2.71295e+01 5.26148e+01 -9.17477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46549e+04 -1.51368e+04 -1.25917e+05 3.10620e+04 -9.48550e+04 Temperature Pressure (bar) Constr. rmsd 2.97123e+02 -8.19116e+01 1.97798e-04 DD step 29525499 load imb.: force 16.9% Step Time Lambda 29525500 590510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11801e+03 1.24394e+04 3.29035e+01 5.29748e+01 -9.14441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49833e+04 -1.52693e+04 -1.26053e+05 3.13534e+04 -9.46999e+04 Temperature Pressure (bar) Constr. rmsd 2.99911e+02 4.72628e+01 2.04567e-04 DD step 29525999 load imb.: force 19.3% Step Time Lambda 29526000 590520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09427e+03 1.22732e+04 2.51957e+01 7.17008e+01 -9.09674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45113e+04 -1.53112e+04 -1.25326e+05 3.16268e+04 -9.36987e+04 Temperature Pressure (bar) Constr. rmsd 3.02526e+02 -9.58242e+01 2.00148e-04 DD step 29526499 load imb.: force 19.1% Step Time Lambda 29526500 590530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05034e+03 1.21121e+04 2.81559e+01 4.66748e+01 -9.03820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43037e+04 -1.51088e+04 -1.24557e+05 3.11856e+04 -9.33715e+04 Temperature Pressure (bar) Constr. rmsd 2.98306e+02 2.33492e+00 1.90163e-04 DD step 29526999 load imb.: force 19.3% Step Time Lambda 29527000 590540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94353e+03 1.21709e+04 3.33680e+01 6.26268e+01 -9.09735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44202e+04 -1.50998e+04 -1.25283e+05 3.13522e+04 -9.39310e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 -5.03657e+01 1.99439e-04 DD step 29527499 load imb.: force 19.1% Step Time Lambda 29527500 590550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96411e+03 1.21612e+04 3.44429e+01 4.09716e+01 -9.07609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47744e+04 -1.50872e+04 -1.25422e+05 3.12344e+04 -9.41873e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 -4.96817e+01 2.00195e-04 DD step 29527999 load imb.: force 18.7% Step Time Lambda 29528000 590560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18930e+03 1.22812e+04 3.94795e+01 6.11271e+01 -9.09307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46206e+04 -1.52282e+04 -1.25208e+05 3.14556e+04 -9.37528e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 5.14887e+01 1.97242e-04 DD step 29528499 load imb.: force 21.1% Step Time Lambda 29528500 590570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95199e+03 1.24076e+04 3.91297e+01 7.01459e+01 -9.12414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51333e+04 -1.52264e+04 -1.26132e+05 3.10502e+04 -9.50820e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 4.82548e+01 1.89237e-04 DD step 29528999 load imb.: force 18.6% Step Time Lambda 29529000 590580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17002e+03 1.22380e+04 5.27577e+01 5.80153e+01 -9.19121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43949e+04 -1.52111e+04 -1.25999e+05 3.12982e+04 -9.47012e+04 Temperature Pressure (bar) Constr. rmsd 2.99382e+02 -4.77157e+00 1.92156e-04 DD step 29529499 load imb.: force 19.1% Step Time Lambda 29529500 590590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23381e+03 1.23061e+04 4.39205e+01 5.49339e+01 -9.13399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42990e+04 -1.52572e+04 -1.25257e+05 3.13916e+04 -9.38657e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 -1.51644e+01 1.99859e-04 DD step 29529999 load imb.: force 16.2% Step Time Lambda 29530000 590600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92006e+03 1.23620e+04 3.24651e+01 4.81784e+01 -9.07087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47254e+04 -1.51534e+04 -1.25225e+05 3.12744e+04 -9.39503e+04 Temperature Pressure (bar) Constr. rmsd 2.99155e+02 1.52055e+00 1.87590e-04 DD step 29530499 load imb.: force 18.5% Step Time Lambda 29530500 590610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10881e+03 1.23166e+04 2.86885e+01 5.83262e+01 -9.16523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42794e+04 -1.52353e+04 -1.25655e+05 3.11743e+04 -9.44803e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 -1.25460e+00 1.92100e-04 DD step 29530999 load imb.: force 18.6% Step Time Lambda 29531000 590620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09311e+03 1.22572e+04 3.88524e+01 7.76116e+01 -9.13986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44466e+04 -1.51307e+04 -1.25509e+05 3.09504e+04 -9.45589e+04 Temperature Pressure (bar) Constr. rmsd 2.96055e+02 -1.73097e+01 1.79928e-04 DD step 29531499 load imb.: force 20.5% Step Time Lambda 29531500 590630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13497e+03 1.23193e+04 2.65292e+01 5.23588e+01 -9.08619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48415e+04 -1.52805e+04 -1.25451e+05 3.16310e+04 -9.38197e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 3.95088e+01 1.90238e-04 DD step 29531999 load imb.: force 21.7% Step Time Lambda 29532000 590640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16183e+03 1.23378e+04 2.37734e+01 6.18957e+01 -9.14298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45969e+04 -1.51990e+04 -1.25640e+05 3.15405e+04 -9.40999e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 5.91903e+00 1.92090e-04 DD step 29532499 load imb.: force 20.0% Step Time Lambda 29532500 590650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22859e+03 1.22100e+04 2.21230e+01 7.54797e+01 -9.09692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47705e+04 -1.52216e+04 -1.25425e+05 3.12251e+04 -9.41999e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 3.58259e-01 1.99257e-04 DD step 29532999 load imb.: force 18.9% Step Time Lambda 29533000 590660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20834e+03 1.20779e+04 3.47578e+01 6.57556e+01 -9.13747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44675e+04 -1.51166e+04 -1.25572e+05 3.07790e+04 -9.47931e+04 Temperature Pressure (bar) Constr. rmsd 2.94416e+02 -1.10575e+01 1.92787e-04 DD step 29533499 load imb.: force 20.3% Step Time Lambda 29533500 590670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87807e+03 1.22351e+04 3.54804e+01 7.88419e+01 -9.12395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43397e+04 -1.52142e+04 -1.25566e+05 3.14823e+04 -9.40835e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 -1.01407e+02 2.01753e-04 DD step 29533999 load imb.: force 20.6% Step Time Lambda 29534000 590680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08466e+03 1.23388e+04 5.81661e+01 7.00180e+01 -9.12880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52481e+04 -1.53305e+04 -1.26315e+05 3.10309e+04 -9.52841e+04 Temperature Pressure (bar) Constr. rmsd 2.96826e+02 7.70390e+01 1.96696e-04 DD step 29534499 load imb.: force 19.1% Step Time Lambda 29534500 590690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13895e+03 1.24567e+04 4.56442e+01 6.07973e+01 -9.13004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52968e+04 -1.53512e+04 -1.26246e+05 3.12642e+04 -9.49822e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 1.86750e+01 1.93295e-04 DD step 29534999 load imb.: force 20.4% Step Time Lambda 29535000 590700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16853e+03 1.21371e+04 1.95942e+01 4.42867e+01 -9.17117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46331e+04 -1.51634e+04 -1.26139e+05 3.13180e+04 -9.48208e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -2.74242e+01 1.93712e-04 DD step 29535499 load imb.: force 20.5% Step Time Lambda 29535500 590710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15756e+03 1.23152e+04 3.13637e+01 6.35103e+01 -9.14614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46999e+04 -1.54368e+04 -1.26030e+05 3.12860e+04 -9.47444e+04 Temperature Pressure (bar) Constr. rmsd 2.99266e+02 -1.02870e+01 1.88458e-04 DD step 29535999 load imb.: force 18.9% Step Time Lambda 29536000 590720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93692e+03 1.24027e+04 1.57246e+01 7.84994e+01 -9.16209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50662e+04 -1.52566e+04 -1.26510e+05 3.18148e+04 -9.46950e+04 Temperature Pressure (bar) Constr. rmsd 3.04324e+02 -5.13247e+01 1.93101e-04 DD step 29536499 load imb.: force 24.8% Step Time Lambda 29536500 590730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10041e+03 1.24261e+04 3.06276e+01 4.81295e+01 -9.13729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51417e+04 -1.52922e+04 -1.26202e+05 3.14150e+04 -9.47866e+04 Temperature Pressure (bar) Constr. rmsd 3.00500e+02 6.78401e+01 1.93299e-04 DD step 29536999 load imb.: force 21.0% Step Time Lambda 29537000 590740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14600e+03 1.23745e+04 4.21372e+01 9.29857e+01 -9.10205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47017e+04 -1.54485e+04 -1.25515e+05 3.13475e+04 -9.41675e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 -8.89769e+01 1.94285e-04 DD step 29537499 load imb.: force 22.3% Step Time Lambda 29537500 590750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86652e+03 1.21074e+04 2.49835e+01 9.88989e+01 -9.12644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44648e+04 -1.50586e+04 -1.25690e+05 3.14012e+04 -9.42887e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 -3.20324e+01 2.03037e-04 DD step 29537999 load imb.: force 16.9% Step Time Lambda 29538000 590760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03703e+03 1.21874e+04 3.99760e+01 6.31537e+01 -9.12829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42622e+04 -1.51541e+04 -1.25372e+05 3.14841e+04 -9.38877e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 -4.42551e+01 2.06641e-04 DD step 29538499 load imb.: force 27.9% Step Time Lambda 29538500 590770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03521e+03 1.21492e+04 2.61647e+01 5.26506e+01 -9.14365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46136e+04 -1.51857e+04 -1.25973e+05 3.11371e+04 -9.48355e+04 Temperature Pressure (bar) Constr. rmsd 2.97842e+02 -4.63369e+01 1.87957e-04 DD step 29538999 load imb.: force 18.1% Step Time Lambda 29539000 590780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94147e+03 1.23028e+04 2.84723e+01 6.11628e+01 -9.11579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52712e+04 -1.53247e+04 -1.26420e+05 3.10605e+04 -9.53595e+04 Temperature Pressure (bar) Constr. rmsd 2.97108e+02 -5.39834e+00 1.95817e-04 DD step 29539499 load imb.: force 19.2% Step Time Lambda 29539500 590790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82950e+03 1.25181e+04 2.96711e+01 6.37913e+01 -9.14901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50129e+04 -1.52874e+04 -1.26349e+05 3.16714e+04 -9.46780e+04 Temperature Pressure (bar) Constr. rmsd 3.02952e+02 -1.17939e+02 2.10579e-04 DD step 29539999 load imb.: force 20.4% Step Time Lambda 29540000 590800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14234e+03 1.24610e+04 4.60145e+01 4.80329e+01 -9.13574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51815e+04 -1.53477e+04 -1.26189e+05 3.16715e+04 -9.45177e+04 Temperature Pressure (bar) Constr. rmsd 3.02954e+02 -6.97745e+01 1.97369e-04 DD step 29540499 load imb.: force 18.1% Step Time Lambda 29540500 590810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08602e+03 1.23418e+04 3.91293e+01 5.41116e+01 -9.08737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50410e+04 -1.52675e+04 -1.25661e+05 3.19936e+04 -9.36675e+04 Temperature Pressure (bar) Constr. rmsd 3.06034e+02 -1.18710e+01 2.12966e-04 DD step 29540999 load imb.: force 21.8% Step Time Lambda 29541000 590820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14965e+03 1.22875e+04 5.20410e+01 4.35317e+01 -9.14700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47730e+04 -1.51344e+04 -1.25845e+05 3.12688e+04 -9.45759e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 3.07045e+01 1.90785e-04 DD step 29541499 load imb.: force 18.4% Step Time Lambda 29541500 590830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14173e+03 1.25307e+04 4.55816e+01 6.75312e+01 -9.16683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56534e+04 -1.54617e+04 -1.26998e+05 3.18069e+04 -9.51909e+04 Temperature Pressure (bar) Constr. rmsd 3.04249e+02 5.86485e+01 2.00062e-04 DD step 29541999 load imb.: force 20.1% Step Time Lambda 29542000 590840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09054e+03 1.21446e+04 3.30797e+01 5.88991e+01 -9.14663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50445e+04 -1.52554e+04 -1.26439e+05 3.18544e+04 -9.45848e+04 Temperature Pressure (bar) Constr. rmsd 3.04703e+02 1.13186e+02 2.01626e-04 DD step 29542499 load imb.: force 20.6% Step Time Lambda 29542500 590850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19881e+03 1.24096e+04 4.68943e+01 5.46355e+01 -9.13730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50712e+04 -1.54175e+04 -1.26152e+05 3.14671e+04 -9.46847e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 -3.38496e+01 2.07682e-04 DD step 29542999 load imb.: force 23.9% Step Time Lambda 29543000 590860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14703e+03 1.22814e+04 3.33762e+01 4.37384e+01 -9.14032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50214e+04 -1.52708e+04 -1.26190e+05 3.13835e+04 -9.48063e+04 Temperature Pressure (bar) Constr. rmsd 3.00199e+02 -2.45249e+01 1.99163e-04 DD step 29543499 load imb.: force 21.2% Step Time Lambda 29543500 590870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04768e+03 1.24773e+04 4.41824e+01 5.76246e+01 -9.15292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55042e+04 -1.53897e+04 -1.26796e+05 3.09956e+04 -9.58006e+04 Temperature Pressure (bar) Constr. rmsd 2.96488e+02 -7.09127e+01 2.04502e-04 DD step 29543999 load imb.: force 18.5% Step Time Lambda 29544000 590880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26800e+03 1.22076e+04 3.31311e+01 6.37789e+01 -9.11996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45863e+04 -1.53395e+04 -1.25553e+05 3.16248e+04 -9.39282e+04 Temperature Pressure (bar) Constr. rmsd 3.02507e+02 2.56566e+01 2.04508e-04 DD step 29544499 load imb.: force 20.7% Step Time Lambda 29544500 590890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10579e+03 1.20756e+04 3.41599e+01 4.56574e+01 -9.09964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45938e+04 -1.51192e+04 -1.25448e+05 3.11799e+04 -9.42683e+04 Temperature Pressure (bar) Constr. rmsd 2.98251e+02 6.78016e+01 2.02194e-04 DD step 29544999 load imb.: force 21.2% Step Time Lambda 29545000 590900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01004e+03 1.21977e+04 3.62309e+01 5.24348e+01 -9.10786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47645e+04 -1.51402e+04 -1.25687e+05 3.11651e+04 -9.45217e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 4.26892e+01 1.92323e-04 DD step 29545499 load imb.: force 20.5% Step Time Lambda 29545500 590910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15276e+03 1.24165e+04 2.96857e+01 4.37587e+01 -9.14670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49089e+04 -1.52900e+04 -1.26023e+05 3.14506e+04 -9.45726e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 -5.95858e+01 1.92619e-04 DD step 29545999 load imb.: force 20.1% Step Time Lambda 29546000 590920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14217e+03 1.22213e+04 3.14918e+01 4.17082e+01 -9.13839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49980e+04 -1.52503e+04 -1.26195e+05 3.13919e+04 -9.48035e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 -2.75801e+01 1.97676e-04 DD step 29546499 load imb.: force 18.6% Step Time Lambda 29546500 590930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96756e+03 1.21119e+04 3.65376e+01 5.41221e+01 -9.12494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45034e+04 -1.50812e+04 -1.25664e+05 3.11327e+04 -9.45312e+04 Temperature Pressure (bar) Constr. rmsd 2.97799e+02 -1.48275e+01 1.93070e-04 DD step 29546999 load imb.: force 19.3% Step Time Lambda 29547000 590940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00333e+03 1.23367e+04 3.03026e+01 3.59373e+01 -9.09616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55576e+04 -1.51735e+04 -1.26286e+05 3.10240e+04 -9.52625e+04 Temperature Pressure (bar) Constr. rmsd 2.96760e+02 1.07391e+02 1.93224e-04 DD step 29547499 load imb.: force 22.0% Step Time Lambda 29547500 590950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04507e+03 1.22274e+04 3.21552e+01 6.02455e+01 -9.12011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47697e+04 -1.52456e+04 -1.25852e+05 3.14973e+04 -9.43544e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 9.21992e+01 1.88733e-04 DD step 29547999 load imb.: force 19.8% Step Time Lambda 29548000 590960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89648e+03 1.21052e+04 5.35002e+01 4.92728e+01 -9.18021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47077e+04 -1.50186e+04 -1.26424e+05 3.13845e+04 -9.50395e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -7.88415e+01 1.94146e-04 DD step 29548499 load imb.: force 19.8% Step Time Lambda 29548500 590970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23374e+03 1.20754e+04 2.79020e+01 5.26287e+01 -9.12122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45565e+04 -1.51780e+04 -1.25557e+05 3.13838e+04 -9.41732e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 -1.74256e+01 1.90819e-04 DD step 29548999 load imb.: force 22.4% Step Time Lambda 29549000 590980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31024e+03 1.22750e+04 5.45620e+01 6.89586e+01 -9.17156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49876e+04 -1.53820e+04 -1.26376e+05 3.13098e+04 -9.50666e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 4.70590e+01 1.93253e-04 DD step 29549499 load imb.: force 19.5% Step Time Lambda 29549500 590990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24011e+03 1.19052e+04 5.48207e+01 4.37171e+01 -9.15470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44150e+04 -1.52649e+04 -1.25983e+05 3.12983e+04 -9.46847e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 -1.56609e+01 1.99179e-04 DD step 29549999 load imb.: force 17.9% Step Time Lambda 29550000 591000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07333e+03 1.24696e+04 4.75895e+01 7.56309e+01 -9.09303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50627e+04 -1.55125e+04 -1.25839e+05 3.13510e+04 -9.44884e+04 Temperature Pressure (bar) Constr. rmsd 2.99887e+02 -7.32523e+00 1.94613e-04 DD step 29550499 load imb.: force 18.0% Step Time Lambda 29550500 591010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94678e+03 1.23303e+04 4.07567e+01 5.44213e+01 -9.11013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53615e+04 -1.52972e+04 -1.26388e+05 3.15854e+04 -9.48024e+04 Temperature Pressure (bar) Constr. rmsd 3.02130e+02 -1.61135e+01 2.04642e-04 DD step 29550999 load imb.: force 17.6% Step Time Lambda 29551000 591020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05389e+03 1.23342e+04 4.23761e+01 7.70366e+01 -9.05957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50464e+04 -1.53933e+04 -1.25528e+05 3.12511e+04 -9.42768e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 1.04425e+01 1.90064e-04 DD step 29551499 load imb.: force 17.0% Step Time Lambda 29551500 591030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05959e+03 1.21177e+04 2.20933e+01 4.34335e+01 -9.13866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49949e+04 -1.53719e+04 -1.26511e+05 3.11619e+04 -9.53486e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 5.07315e+01 1.92114e-04 DD step 29551999 load imb.: force 19.2% Step Time Lambda 29552000 591040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94272e+03 1.22946e+04 4.33237e+01 6.89527e+01 -9.12472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49096e+04 -1.53665e+04 -1.26174e+05 3.16042e+04 -9.45695e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 3.35615e+01 1.94448e-04 DD step 29552499 load imb.: force 20.6% Step Time Lambda 29552500 591050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22926e+03 1.23795e+04 3.90088e+01 6.63006e+01 -9.08956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52415e+04 -1.53172e+04 -1.25740e+05 3.09282e+04 -9.48120e+04 Temperature Pressure (bar) Constr. rmsd 2.95843e+02 -9.11948e+00 1.94379e-04 DD step 29552999 load imb.: force 21.4% Step Time Lambda 29553000 591060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13482e+03 1.22292e+04 2.73157e+01 7.04056e+01 -9.15354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43223e+04 -1.51823e+04 -1.25578e+05 3.14140e+04 -9.41643e+04 Temperature Pressure (bar) Constr. rmsd 3.00490e+02 5.66761e+00 2.01813e-04 DD step 29553499 load imb.: force 18.4% Step Time Lambda 29553500 591070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31798e+03 1.22298e+04 3.98705e+01 5.88884e+01 -9.10791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45664e+04 -1.54000e+04 -1.25399e+05 3.16282e+04 -9.37708e+04 Temperature Pressure (bar) Constr. rmsd 3.02539e+02 -9.81600e+01 1.98544e-04 DD step 29553999 load imb.: force 24.4% Step Time Lambda 29554000 591080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09915e+03 1.24348e+04 2.40135e+01 6.27459e+01 -9.21170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44876e+04 -1.52774e+04 -1.26261e+05 3.14783e+04 -9.47830e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 -7.17282e+01 1.93582e-04 DD step 29554499 load imb.: force 19.2% Step Time Lambda 29554500 591090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12539e+03 1.25121e+04 3.75660e+01 5.70949e+01 -9.06652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51716e+04 -1.53839e+04 -1.25489e+05 3.08484e+04 -9.46401e+04 Temperature Pressure (bar) Constr. rmsd 2.95080e+02 1.61857e+00 1.98644e-04 DD step 29554999 load imb.: force 18.2% Step Time Lambda 29555000 591100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95465e+03 1.22482e+04 3.27765e+01 6.38169e+01 -9.10119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50844e+04 -1.53024e+04 -1.26099e+05 3.10390e+04 -9.50603e+04 Temperature Pressure (bar) Constr. rmsd 2.96903e+02 4.07873e+01 1.91649e-04 DD step 29555499 load imb.: force 18.0% Step Time Lambda 29555500 591110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97991e+03 1.22155e+04 3.59673e+01 4.33813e+01 -9.14206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50696e+04 -1.54090e+04 -1.26624e+05 3.12004e+04 -9.54241e+04 Temperature Pressure (bar) Constr. rmsd 2.98447e+02 -6.52694e+00 2.00673e-04 DD step 29555999 load imb.: force 19.8% Step Time Lambda 29556000 591120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01477e+03 1.23359e+04 3.40858e+01 6.59613e+01 -9.08953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49262e+04 -1.52043e+04 -1.25575e+05 3.09688e+04 -9.46063e+04 Temperature Pressure (bar) Constr. rmsd 2.96231e+02 -1.62276e+01 1.98254e-04 DD step 29556499 load imb.: force 19.8% Step Time Lambda 29556500 591130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01823e+03 1.20919e+04 2.57781e+01 7.16003e+01 -9.14840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45055e+04 -1.52402e+04 -1.26022e+05 3.16655e+04 -9.43567e+04 Temperature Pressure (bar) Constr. rmsd 3.02896e+02 -2.62138e+01 1.84599e-04 DD step 29556999 load imb.: force 18.3% Step Time Lambda 29557000 591140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05325e+03 1.18374e+04 3.03967e+01 6.11229e+01 -9.17061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41278e+04 -1.50027e+04 -1.25854e+05 3.19088e+04 -9.39456e+04 Temperature Pressure (bar) Constr. rmsd 3.05223e+02 -2.97761e+01 2.01499e-04 DD step 29557499 load imb.: force 23.7% Step Time Lambda 29557500 591150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98999e+03 1.24134e+04 5.47553e+01 6.25633e+01 -9.11699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48573e+04 -1.52303e+04 -1.25737e+05 3.14726e+04 -9.42642e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 5.46388e+00 1.99134e-04 DD step 29557999 load imb.: force 17.3% Step Time Lambda 29558000 591160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91519e+03 1.23472e+04 5.12133e+01 5.79305e+01 -9.10415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50618e+04 -1.52417e+04 -1.25973e+05 3.13776e+04 -9.45959e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 2.65299e+01 1.99102e-04 DD step 29558499 load imb.: force 20.5% Step Time Lambda 29558500 591170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92781e+03 1.23394e+04 4.00309e+01 8.17991e+01 -9.09562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51696e+04 -1.51908e+04 -1.25928e+05 3.13368e+04 -9.45908e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 4.90105e+01 1.99509e-04 DD step 29558999 load imb.: force 21.5% Step Time Lambda 29559000 591180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92434e+03 1.21720e+04 3.40950e+01 5.93435e+01 -9.10344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49455e+04 -1.52310e+04 -1.26021e+05 3.12224e+04 -9.47986e+04 Temperature Pressure (bar) Constr. rmsd 2.98658e+02 1.15891e+01 1.96015e-04 DD step 29559499 load imb.: force 20.6% Step Time Lambda 29559500 591190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15137e+03 1.20842e+04 3.28795e+01 5.72713e+01 -9.07927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43298e+04 -1.51874e+04 -1.24984e+05 3.14637e+04 -9.35205e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 -2.45308e+01 1.93402e-04 DD step 29559999 load imb.: force 22.4% Step Time Lambda 29560000 591200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08550e+03 1.21846e+04 3.03707e+01 7.00145e+01 -9.05331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49896e+04 -1.52508e+04 -1.25403e+05 3.17394e+04 -9.36637e+04 Temperature Pressure (bar) Constr. rmsd 3.03603e+02 -3.53525e+01 1.93437e-04 DD step 29560499 load imb.: force 22.8% Step Time Lambda 29560500 591210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95808e+03 1.23333e+04 2.56161e+01 5.10076e+01 -9.11759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51705e+04 -1.51884e+04 -1.26167e+05 3.14791e+04 -9.46877e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 8.94257e+01 1.99748e-04 DD step 29560999 load imb.: force 22.2% Step Time Lambda 29561000 591220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05927e+03 1.24834e+04 2.63629e+01 5.64881e+01 -9.14553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48876e+04 -1.52067e+04 -1.25924e+05 3.15456e+04 -9.43784e+04 Temperature Pressure (bar) Constr. rmsd 3.01749e+02 -1.19831e+01 1.93257e-04 DD step 29561499 load imb.: force 21.5% Step Time Lambda 29561500 591230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78969e+03 1.24503e+04 3.92691e+01 6.32478e+01 -9.08353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51777e+04 -1.52167e+04 -1.25887e+05 3.20093e+04 -9.38779e+04 Temperature Pressure (bar) Constr. rmsd 3.06185e+02 -3.25636e+01 2.05583e-04 DD step 29561999 load imb.: force 20.1% Step Time Lambda 29562000 591240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02755e+03 1.19549e+04 3.36733e+01 6.36450e+01 -9.13503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45791e+04 -1.50382e+04 -1.25888e+05 3.13676e+04 -9.45202e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 2.52600e+01 1.94417e-04 DD step 29562499 load imb.: force 19.2% Step Time Lambda 29562500 591250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17336e+03 1.21617e+04 2.69692e+01 4.69114e+01 -9.13545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43428e+04 -1.52413e+04 -1.25530e+05 3.12917e+04 -9.42380e+04 Temperature Pressure (bar) Constr. rmsd 2.99320e+02 -2.92778e+01 1.98295e-04 DD step 29562999 load imb.: force 18.5% Step Time Lambda 29563000 591260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21484e+03 1.21347e+04 2.89621e+01 6.59645e+01 -9.12616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43990e+04 -1.51937e+04 -1.25410e+05 3.12588e+04 -9.41509e+04 Temperature Pressure (bar) Constr. rmsd 2.99006e+02 9.52929e+00 1.90231e-04 DD step 29563499 load imb.: force 23.2% Step Time Lambda 29563500 591270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02712e+03 1.22520e+04 2.32813e+01 5.25821e+01 -9.07574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47218e+04 -1.52137e+04 -1.25338e+05 3.17485e+04 -9.35894e+04 Temperature Pressure (bar) Constr. rmsd 3.03690e+02 1.19177e+00 1.98880e-04 DD step 29563999 load imb.: force 20.7% Step Time Lambda 29564000 591280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11780e+03 1.24176e+04 3.91218e+01 7.04320e+01 -9.13271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53109e+04 -1.54291e+04 -1.26422e+05 3.16958e+04 -9.47263e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 1.15376e+01 2.02135e-04 DD step 29564499 load imb.: force 21.4% Step Time Lambda 29564500 591290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99411e+03 1.20710e+04 3.71280e+01 7.47384e+01 -9.15741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42114e+04 -1.51882e+04 -1.25797e+05 3.07793e+04 -9.50174e+04 Temperature Pressure (bar) Constr. rmsd 2.94419e+02 -2.35723e+01 1.86369e-04 DD step 29564999 load imb.: force 21.8% Step Time Lambda 29565000 591300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01571e+03 1.22247e+04 3.63122e+01 6.97261e+01 -9.15608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43808e+04 -1.51427e+04 -1.25738e+05 3.14123e+04 -9.43256e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 3.16810e+01 2.02541e-04 DD step 29565499 load imb.: force 17.5% Step Time Lambda 29565500 591310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80031e+03 1.23995e+04 5.73561e+01 5.93355e+01 -9.03810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56481e+04 -1.53385e+04 -1.26051e+05 3.11702e+04 -9.48809e+04 Temperature Pressure (bar) Constr. rmsd 2.98158e+02 8.35664e+01 2.02462e-04 DD step 29565999 load imb.: force 18.8% Step Time Lambda 29566000 591320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23831e+03 1.20855e+04 3.61904e+01 5.05312e+01 -9.13853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45737e+04 -1.52198e+04 -1.25768e+05 3.10974e+04 -9.46708e+04 Temperature Pressure (bar) Constr. rmsd 2.97462e+02 -3.62085e+01 1.99192e-04 DD step 29566499 load imb.: force 19.2% Step Time Lambda 29566500 591330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03748e+03 1.20876e+04 1.77735e+01 6.49293e+01 -9.09901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46377e+04 -1.52468e+04 -1.25667e+05 3.12835e+04 -9.43834e+04 Temperature Pressure (bar) Constr. rmsd 2.99242e+02 -1.38529e+01 1.91233e-04 DD step 29566999 load imb.: force 19.2% Step Time Lambda 29567000 591340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19025e+03 1.20436e+04 3.74642e+01 5.07163e+01 -9.10446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48246e+04 -1.53791e+04 -1.25926e+05 3.13836e+04 -9.45425e+04 Temperature Pressure (bar) Constr. rmsd 3.00199e+02 1.06707e+02 1.97240e-04 DD step 29567499 load imb.: force 19.8% Step Time Lambda 29567500 591350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12142e+03 1.22560e+04 3.09625e+01 5.98525e+01 -9.11884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48822e+04 -1.53315e+04 -1.25934e+05 3.11353e+04 -9.47985e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 1.83540e+01 1.94802e-04 DD step 29567999 load imb.: force 18.3% Step Time Lambda 29568000 591360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04100e+03 1.22198e+04 3.89000e+01 6.64204e+01 -9.15137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45919e+04 -1.52865e+04 -1.26026e+05 3.10892e+04 -9.49368e+04 Temperature Pressure (bar) Constr. rmsd 2.97384e+02 -1.01176e+02 1.93882e-04 DD step 29568499 load imb.: force 17.8% Step Time Lambda 29568500 591370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11251e+03 1.21331e+04 4.08220e+01 8.93635e+01 -9.11810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50545e+04 -1.52122e+04 -1.26072e+05 3.13854e+04 -9.46865e+04 Temperature Pressure (bar) Constr. rmsd 3.00217e+02 8.82896e+01 2.02583e-04 DD step 29568999 load imb.: force 22.8% Step Time Lambda 29569000 591380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99006e+03 1.20996e+04 4.30259e+01 6.24702e+01 -9.11138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44511e+04 -1.51346e+04 -1.25504e+05 3.10911e+04 -9.44133e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 4.95725e+01 1.92632e-04 DD step 29569499 load imb.: force 19.2% Step Time Lambda 29569500 591390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11198e+03 1.22396e+04 3.78597e+01 6.44623e+01 -9.08522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47506e+04 -1.51147e+04 -1.25264e+05 3.13646e+04 -9.38990e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 8.08904e+01 1.92265e-04 DD step 29569999 load imb.: force 19.3% Step Time Lambda 29570000 591400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06559e+03 1.19242e+04 3.78605e+01 5.01171e+01 -9.11893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37904e+04 -1.50557e+04 -1.24958e+05 3.16890e+04 -9.32686e+04 Temperature Pressure (bar) Constr. rmsd 3.03121e+02 9.56681e+00 2.03375e-04 DD step 29570499 load imb.: force 19.8% Step Time Lambda 29570500 591410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01011e+03 1.22998e+04 4.50123e+01 6.09394e+01 -9.07173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51462e+04 -1.52810e+04 -1.25729e+05 3.14753e+04 -9.42533e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 1.27074e+02 1.97339e-04 DD step 29570999 load imb.: force 17.7% Step Time Lambda 29571000 591420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94547e+03 1.21100e+04 2.94474e+01 7.30779e+01 -9.12919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41599e+04 -1.51948e+04 -1.25489e+05 3.18638e+04 -9.36248e+04 Temperature Pressure (bar) Constr. rmsd 3.04793e+02 -8.17632e+01 2.03272e-04 DD step 29571499 load imb.: force 23.2% Step Time Lambda 29571500 591430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88864e+03 1.21608e+04 3.48082e+01 6.67484e+01 -9.10598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.52196e+04 -1.25902e+05 3.13605e+04 -9.45415e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 -1.16860e+01 1.98827e-04 DD step 29571999 load imb.: force 18.9% Step Time Lambda 29572000 591440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08721e+03 1.21970e+04 3.59425e+01 6.63162e+01 -9.10108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45802e+04 -1.53009e+04 -1.25505e+05 3.11010e+04 -9.44044e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 9.54209e+00 1.89979e-04 DD step 29572499 load imb.: force 16.9% Step Time Lambda 29572500 591450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98873e+03 1.19967e+04 4.02003e+01 5.99697e+01 -9.09554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45038e+04 -1.49505e+04 -1.25324e+05 3.13234e+04 -9.40006e+04 Temperature Pressure (bar) Constr. rmsd 2.99624e+02 7.09537e+01 1.87691e-04 DD step 29572999 load imb.: force 18.4% Step Time Lambda 29573000 591460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96522e+03 1.23186e+04 4.25891e+01 6.43021e+01 -9.13394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46789e+04 -1.52898e+04 -1.25917e+05 3.09209e+04 -9.49965e+04 Temperature Pressure (bar) Constr. rmsd 2.95774e+02 1.04098e+01 2.00119e-04 DD step 29573499 load imb.: force 16.4% Step Time Lambda 29573500 591470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05834e+03 1.22308e+04 4.56817e+01 6.71882e+01 -9.13957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51848e+04 -1.52681e+04 -1.26447e+05 3.14711e+04 -9.49755e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 8.71296e+00 1.96661e-04 DD step 29573999 load imb.: force 19.6% Step Time Lambda 29574000 591480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08784e+03 1.21271e+04 2.89592e+01 5.72050e+01 -9.14312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45876e+04 -1.52370e+04 -1.25955e+05 3.12377e+04 -9.47169e+04 Temperature Pressure (bar) Constr. rmsd 2.98804e+02 -2.34312e+01 1.95245e-04 DD step 29574499 load imb.: force 22.8% Step Time Lambda 29574500 591490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12280e+03 1.24162e+04 3.92440e+01 6.24532e+01 -9.16979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51567e+04 -1.53804e+04 -1.26594e+05 3.09370e+04 -9.56574e+04 Temperature Pressure (bar) Constr. rmsd 2.95928e+02 3.91030e+01 1.94974e-04 DD step 29574999 load imb.: force 19.9% Step Time Lambda 29575000 591500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90086e+03 1.24713e+04 3.94577e+01 4.09040e+01 -8.98568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52627e+04 -1.52925e+04 -1.24959e+05 3.13550e+04 -9.36044e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 -1.86486e+00 1.99219e-04 DD step 29575499 load imb.: force 20.2% Step Time Lambda 29575500 591510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15636e+03 1.21461e+04 2.74837e+01 7.23522e+01 -9.10840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47685e+04 -1.52298e+04 -1.25680e+05 3.13134e+04 -9.43666e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 -5.47659e+00 1.99267e-04 DD step 29575999 load imb.: force 21.8% Step Time Lambda 29576000 591520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89075e+03 1.21082e+04 3.52088e+01 6.67511e+01 -9.10299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51389e+04 -1.50923e+04 -1.26160e+05 3.13624e+04 -9.47978e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 4.66202e+01 1.93126e-04 DD step 29576499 load imb.: force 22.0% Step Time Lambda 29576500 591530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31511e+03 1.22681e+04 3.48310e+01 6.34456e+01 -9.10566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53228e+04 -1.53089e+04 -1.26007e+05 3.13914e+04 -9.46154e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 1.22986e+02 2.07315e-04 DD step 29576999 load imb.: force 21.1% Step Time Lambda 29577000 591540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11728e+03 1.23293e+04 3.79073e+01 6.27286e+01 -9.15241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46673e+04 -1.52771e+04 -1.25921e+05 3.16654e+04 -9.42558e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 9.22643e+01 1.94975e-04 DD step 29577499 load imb.: force 16.5% Step Time Lambda 29577500 591550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24447e+03 1.23492e+04 4.11465e+01 6.89888e+01 -9.11754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46938e+04 -1.53386e+04 -1.25504e+05 3.16067e+04 -9.38973e+04 Temperature Pressure (bar) Constr. rmsd 3.02334e+02 -4.12923e+01 1.95242e-04 DD step 29577999 load imb.: force 18.4% Step Time Lambda 29578000 591560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17272e+03 1.22058e+04 3.29659e+01 7.40394e+01 -9.18803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45890e+04 -1.52435e+04 -1.26227e+05 3.11313e+04 -9.50960e+04 Temperature Pressure (bar) Constr. rmsd 2.97786e+02 6.31904e+00 1.86618e-04 DD step 29578499 load imb.: force 20.0% Step Time Lambda 29578500 591570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10035e+03 1.22473e+04 3.32355e+01 7.08930e+01 -9.14729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46005e+04 -1.51885e+04 -1.25810e+05 3.11725e+04 -9.46375e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 3.93626e+01 2.07808e-04 DD step 29578999 load imb.: force 20.3% Step Time Lambda 29579000 591580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05486e+03 1.22473e+04 3.39579e+01 5.58308e+01 -9.13291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45135e+04 -1.51193e+04 -1.25570e+05 3.06362e+04 -9.49337e+04 Temperature Pressure (bar) Constr. rmsd 2.93051e+02 -3.82192e+00 1.96849e-04 DD step 29579499 load imb.: force 19.6% Step Time Lambda 29579500 591590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03639e+03 1.21541e+04 2.83411e+01 8.04079e+01 -9.12539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45246e+04 -1.52406e+04 -1.25720e+05 3.14373e+04 -9.42826e+04 Temperature Pressure (bar) Constr. rmsd 3.00713e+02 3.43728e+00 1.98322e-04 DD step 29579999 load imb.: force 20.3% Step Time Lambda 29580000 591600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13352e+03 1.23559e+04 4.61249e+01 5.96999e+01 -9.11584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54115e+04 -1.53546e+04 -1.26329e+05 3.14383e+04 -9.48908e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 3.06095e+01 1.90444e-04 DD step 29580499 load imb.: force 17.9% Step Time Lambda 29580500 591610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07890e+03 1.20878e+04 3.27558e+01 4.67002e+01 -9.16012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46219e+04 -1.51209e+04 -1.26098e+05 3.14021e+04 -9.46958e+04 Temperature Pressure (bar) Constr. rmsd 3.00376e+02 5.13473e+01 1.99122e-04 DD step 29580999 load imb.: force 16.6% Step Time Lambda 29581000 591620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89064e+03 1.20677e+04 4.56836e+01 6.66902e+01 -9.09580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46365e+04 -1.51854e+04 -1.25709e+05 3.09386e+04 -9.47706e+04 Temperature Pressure (bar) Constr. rmsd 2.95943e+02 -3.78800e+01 1.87989e-04 DD step 29581499 load imb.: force 22.5% Step Time Lambda 29581500 591630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18386e+03 1.20787e+04 6.04162e+01 5.93419e+01 -9.13214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44828e+04 -1.52764e+04 -1.25698e+05 3.14204e+04 -9.42779e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 1.50740e+02 2.03382e-04 DD step 29581999 load imb.: force 20.1% Step Time Lambda 29582000 591640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25344e+03 1.21177e+04 4.34544e+01 6.23097e+01 -9.14535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45308e+04 -1.52503e+04 -1.25758e+05 3.13361e+04 -9.44217e+04 Temperature Pressure (bar) Constr. rmsd 2.99745e+02 5.03228e+01 2.11507e-04 DD step 29582499 load imb.: force 18.8% Step Time Lambda 29582500 591650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08381e+03 1.24551e+04 5.25453e+01 5.49566e+01 -9.13984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50128e+04 -1.54424e+04 -1.26207e+05 3.12623e+04 -9.49449e+04 Temperature Pressure (bar) Constr. rmsd 2.99039e+02 5.26814e+01 1.94524e-04 DD step 29582999 load imb.: force 18.2% Step Time Lambda 29583000 591660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03828e+03 1.24017e+04 2.89302e+01 4.96268e+01 -9.15563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54868e+04 -1.53111e+04 -1.26836e+05 3.16207e+04 -9.52150e+04 Temperature Pressure (bar) Constr. rmsd 3.02468e+02 -3.84965e+01 1.91831e-04 DD step 29583499 load imb.: force 16.7% Step Time Lambda 29583500 591670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28170e+03 1.21387e+04 3.45259e+01 8.04304e+01 -9.14002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49354e+04 -1.52079e+04 -1.26008e+05 3.14874e+04 -9.45208e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 3.69803e+01 2.00711e-04 DD step 29583999 load imb.: force 17.7% Step Time Lambda 29584000 591680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95482e+03 1.22640e+04 4.39901e+01 4.89795e+01 -9.12381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47786e+04 -1.52618e+04 -1.25967e+05 3.16407e+04 -9.43260e+04 Temperature Pressure (bar) Constr. rmsd 3.02659e+02 4.36737e+01 1.91729e-04 DD step 29584499 load imb.: force 19.5% Step Time Lambda 29584500 591690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81458e+03 1.23100e+04 3.97517e+01 7.17590e+01 -9.03022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50403e+04 -1.51982e+04 -1.25305e+05 3.08713e+04 -9.44334e+04 Temperature Pressure (bar) Constr. rmsd 2.95299e+02 2.77693e+01 2.01826e-04 DD step 29584999 load imb.: force 17.1% Step Time Lambda 29585000 591700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07238e+03 1.22226e+04 4.28366e+01 7.63879e+01 -9.11202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47200e+04 -1.53860e+04 -1.25812e+05 3.16097e+04 -9.42023e+04 Temperature Pressure (bar) Constr. rmsd 3.02362e+02 4.80934e+00 1.93772e-04 DD step 29585499 load imb.: force 19.2% Step Time Lambda 29585500 591710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85378e+03 1.21421e+04 2.92907e+01 8.63228e+01 -9.13010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42834e+04 -1.50747e+04 -1.25548e+05 3.11174e+04 -9.44302e+04 Temperature Pressure (bar) Constr. rmsd 2.97653e+02 -7.68225e+01 1.88174e-04 DD step 29585999 load imb.: force 17.7% Step Time Lambda 29586000 591720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04875e+03 1.22135e+04 3.32881e+01 7.54131e+01 -9.06940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50986e+04 -1.52735e+04 -1.25695e+05 3.17981e+04 -9.38972e+04 Temperature Pressure (bar) Constr. rmsd 3.04164e+02 1.07205e+01 1.95196e-04 DD step 29586499 load imb.: force 20.9% Step Time Lambda 29586500 591730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08772e+03 1.20211e+04 3.37837e+01 6.37605e+01 -9.08552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48015e+04 -1.51938e+04 -1.25644e+05 3.13239e+04 -9.43202e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 -4.93615e+01 1.92027e-04 DD step 29586999 load imb.: force 23.9% Step Time Lambda 29587000 591740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86610e+03 1.22270e+04 4.48957e+01 6.26418e+01 -9.10441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46703e+04 -1.50957e+04 -1.25609e+05 3.12618e+04 -9.43476e+04 Temperature Pressure (bar) Constr. rmsd 2.99034e+02 -1.79956e+01 1.91270e-04 DD step 29587499 load imb.: force 22.0% Step Time Lambda 29587500 591750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07571e+03 1.23147e+04 4.02226e+01 8.88062e+01 -9.11101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51039e+04 -1.52548e+04 -1.25949e+05 3.18218e+04 -9.41276e+04 Temperature Pressure (bar) Constr. rmsd 3.04391e+02 1.83302e+01 1.96092e-04 DD step 29587999 load imb.: force 18.4% Step Time Lambda 29588000 591760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93412e+03 1.21391e+04 2.17605e+01 4.70670e+01 -9.06684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45650e+04 -1.51887e+04 -1.25280e+05 3.10585e+04 -9.42216e+04 Temperature Pressure (bar) Constr. rmsd 2.97090e+02 -1.36495e+01 1.86483e-04 DD step 29588499 load imb.: force 18.1% Step Time Lambda 29588500 591770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08882e+03 1.24123e+04 2.90696e+01 6.89636e+01 -9.05541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55218e+04 -1.54615e+04 -1.25938e+05 3.12726e+04 -9.46657e+04 Temperature Pressure (bar) Constr. rmsd 2.99137e+02 2.49284e+01 1.91896e-04 DD step 29588999 load imb.: force 24.4% Step Time Lambda 29589000 591780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11535e+03 1.20412e+04 2.82319e+01 7.32697e+01 -9.09249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47089e+04 -1.51916e+04 -1.25567e+05 3.14964e+04 -9.40710e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 -3.83358e+01 1.95034e-04 DD step 29589499 load imb.: force 18.3% Step Time Lambda 29589500 591790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01735e+03 1.22599e+04 4.14686e+01 4.97250e+01 -9.05613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50476e+04 -1.50923e+04 -1.25333e+05 3.17681e+04 -9.35648e+04 Temperature Pressure (bar) Constr. rmsd 3.03877e+02 5.88232e+00 1.97855e-04 DD step 29589999 load imb.: force 25.1% Step Time Lambda 29590000 591800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97365e+03 1.23465e+04 2.48735e+01 5.78027e+01 -9.09413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52309e+04 -1.53703e+04 -1.26140e+05 3.13663e+04 -9.47734e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 6.40003e+01 1.93016e-04 DD step 29590499 load imb.: force 19.0% Step Time Lambda 29590500 591810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98219e+03 1.22256e+04 3.17850e+01 7.92139e+01 -9.09119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39292e+04 -1.52105e+04 -1.24733e+05 3.09657e+04 -9.37670e+04 Temperature Pressure (bar) Constr. rmsd 2.96202e+02 -3.92087e+01 1.93563e-04 DD step 29590999 load imb.: force 19.5% Step Time Lambda 29591000 591820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03143e+03 1.20533e+04 2.96310e+01 6.52087e+01 -9.02429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40625e+04 -1.52275e+04 -1.24353e+05 3.11804e+04 -9.31729e+04 Temperature Pressure (bar) Constr. rmsd 2.98256e+02 -2.54674e+01 2.03505e-04 DD step 29591499 load imb.: force 18.8% Step Time Lambda 29591500 591830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13931e+03 1.22358e+04 2.63290e+01 5.71455e+01 -9.11268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48863e+04 -1.52604e+04 -1.25815e+05 3.13613e+04 -9.44536e+04 Temperature Pressure (bar) Constr. rmsd 2.99986e+02 -9.86060e+01 1.99487e-04 DD step 29591999 load imb.: force 19.8% Step Time Lambda 29592000 591840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23448e+03 1.25446e+04 4.13559e+01 4.61957e+01 -9.11552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51423e+04 -1.54262e+04 -1.25857e+05 3.16230e+04 -9.42340e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 2.52289e+01 1.97091e-04 DD step 29592499 load imb.: force 19.0% Step Time Lambda 29592500 591850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99481e+03 1.22718e+04 2.88051e+01 4.60610e+01 -9.11674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43847e+04 -1.52683e+04 -1.25479e+05 3.15238e+04 -9.39552e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 3.72794e+00 2.02599e-04 DD step 29592999 load imb.: force 18.5% Step Time Lambda 29593000 591860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02196e+03 1.23264e+04 2.99392e+01 4.74171e+01 -9.09268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43511e+04 -1.53336e+04 -1.25186e+05 3.13571e+04 -9.38285e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 -7.90702e+01 2.04921e-04 DD step 29593499 load imb.: force 21.5% Step Time Lambda 29593500 591870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25025e+03 1.20049e+04 2.35039e+01 6.16949e+01 -9.09592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48595e+04 -1.52740e+04 -1.25752e+05 3.16113e+04 -9.41410e+04 Temperature Pressure (bar) Constr. rmsd 3.02377e+02 1.11536e+01 1.93070e-04 DD step 29593999 load imb.: force 18.1% Step Time Lambda 29594000 591880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08846e+03 1.23046e+04 3.11235e+01 6.91896e+01 -9.09981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45177e+04 -1.52831e+04 -1.25306e+05 3.13220e+04 -9.39836e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 -5.30757e+01 1.99128e-04 DD step 29594499 load imb.: force 21.3% Step Time Lambda 29594500 591890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03580e+03 1.22587e+04 3.67731e+01 6.69436e+01 -9.10561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48661e+04 -1.52161e+04 -1.25740e+05 3.12951e+04 -9.44451e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 7.32256e+00 1.86785e-04 DD step 29594999 load imb.: force 22.1% Step Time Lambda 29595000 591900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99818e+03 1.23745e+04 3.48659e+01 4.71185e+01 -9.13972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47524e+04 -1.52906e+04 -1.25985e+05 3.08865e+04 -9.50990e+04 Temperature Pressure (bar) Constr. rmsd 2.95444e+02 -2.36082e+01 1.88178e-04 DD step 29595499 load imb.: force 18.2% Step Time Lambda 29595500 591910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10937e+03 1.23798e+04 2.42456e+01 5.29282e+01 -9.19047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46094e+04 -1.54123e+04 -1.26360e+05 3.12178e+04 -9.51423e+04 Temperature Pressure (bar) Constr. rmsd 2.98613e+02 -9.09093e+01 1.86359e-04 DD step 29595999 load imb.: force 19.6% Step Time Lambda 29596000 591920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10037e+03 1.21887e+04 3.27502e+01 6.84597e+01 -9.07947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44405e+04 -1.51435e+04 -1.24988e+05 3.12813e+04 -9.37071e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 1.71908e+00 2.03308e-04 DD step 29596499 load imb.: force 21.9% Step Time Lambda 29596500 591930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07390e+03 1.21378e+04 2.95690e+01 3.92951e+01 -9.07527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41883e+04 -1.50517e+04 -1.24712e+05 3.11840e+04 -9.35281e+04 Temperature Pressure (bar) Constr. rmsd 2.98290e+02 1.03492e+02 1.90491e-04 DD step 29596999 load imb.: force 19.8% Step Time Lambda 29597000 591940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03735e+03 1.24847e+04 5.27937e+01 6.38842e+01 -9.09106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51911e+04 -1.54710e+04 -1.25934e+05 3.17865e+04 -9.41475e+04 Temperature Pressure (bar) Constr. rmsd 3.04053e+02 -9.95405e+01 1.91105e-04 DD step 29597499 load imb.: force 17.7% Step Time Lambda 29597500 591950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06845e+03 1.23869e+04 1.56323e+01 7.30377e+01 -9.06579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50926e+04 -1.54253e+04 -1.25632e+05 3.12528e+04 -9.43791e+04 Temperature Pressure (bar) Constr. rmsd 2.98948e+02 7.74472e+00 1.91873e-04 DD step 29597999 load imb.: force 20.4% Step Time Lambda 29598000 591960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91643e+03 1.22077e+04 2.63140e+01 6.31869e+01 -9.11930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46609e+04 -1.51740e+04 -1.25814e+05 3.13510e+04 -9.44633e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -1.54411e+01 1.87848e-04 DD step 29598499 load imb.: force 21.4% Step Time Lambda 29598500 591970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10773e+03 1.21280e+04 3.01654e+01 3.60111e+01 -9.15093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45627e+04 -1.51116e+04 -1.25882e+05 3.16687e+04 -9.42130e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 4.27029e+01 2.09564e-04 DD step 29598999 load imb.: force 21.2% Step Time Lambda 29599000 591980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16002e+03 1.22617e+04 4.39082e+01 7.24642e+01 -9.08646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47947e+04 -1.52856e+04 -1.25407e+05 3.14619e+04 -9.39449e+04 Temperature Pressure (bar) Constr. rmsd 3.00948e+02 2.72016e+01 1.88778e-04 DD step 29599499 load imb.: force 21.4% Step Time Lambda 29599500 591990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12437e+03 1.22298e+04 2.36081e+01 7.97583e+01 -9.16005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46006e+04 -1.53788e+04 -1.26122e+05 3.13916e+04 -9.47308e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 -7.06981e+01 1.94213e-04 DD step 29599999 load imb.: force 22.6% Step Time Lambda 29600000 592000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07464e+03 1.22982e+04 5.43086e+01 7.96090e+01 -9.10768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49000e+04 -1.53210e+04 -1.25791e+05 3.09862e+04 -9.48048e+04 Temperature Pressure (bar) Constr. rmsd 2.96398e+02 -1.13298e+01 1.87111e-04 DD step 29600499 load imb.: force 18.9% Step Time Lambda 29600500 592010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98242e+03 1.23344e+04 2.77754e+01 7.05305e+01 -9.14521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48894e+04 -1.52971e+04 -1.26224e+05 3.17518e+04 -9.44717e+04 Temperature Pressure (bar) Constr. rmsd 3.03722e+02 9.94698e+01 1.97530e-04 DD step 29600999 load imb.: force 18.9% Step Time Lambda 29601000 592020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07540e+03 1.22512e+04 2.46977e+01 5.36672e+01 -9.12751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50569e+04 -1.53475e+04 -1.26274e+05 3.10619e+04 -9.52126e+04 Temperature Pressure (bar) Constr. rmsd 2.97122e+02 -6.07884e+01 1.96020e-04 DD step 29601499 load imb.: force 19.4% Step Time Lambda 29601500 592030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35836e+03 1.22457e+04 3.82593e+01 4.71453e+01 -9.16345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48809e+04 -1.53163e+04 -1.26142e+05 3.13634e+04 -9.47788e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 2.78811e+01 1.94779e-04 DD step 29601999 load imb.: force 18.0% Step Time Lambda 29602000 592040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09440e+03 1.21573e+04 2.11708e+01 5.16230e+01 -9.11349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51455e+04 -1.53764e+04 -1.26332e+05 3.11405e+04 -9.51916e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 2.67067e+01 1.96795e-04 DD step 29602499 load imb.: force 19.4% Step Time Lambda 29602500 592050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95894e+03 1.21654e+04 2.69632e+01 4.86502e+01 -9.10904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42132e+04 -1.51844e+04 -1.25288e+05 3.16438e+04 -9.36442e+04 Temperature Pressure (bar) Constr. rmsd 3.02688e+02 6.31541e+01 1.89960e-04 DD step 29602999 load imb.: force 18.9% Step Time Lambda 29603000 592060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11983e+03 1.25000e+04 2.61842e+01 4.65451e+01 -9.08720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51893e+04 -1.54059e+04 -1.25775e+05 3.13792e+04 -9.43955e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 -5.30203e+01 1.96471e-04 DD step 29603499 load imb.: force 21.1% Step Time Lambda 29603500 592070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80233e+03 1.21984e+04 2.45977e+01 4.66488e+01 -9.09759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48096e+04 -1.51975e+04 -1.25911e+05 3.13333e+04 -9.45777e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 -4.16824e+01 2.04668e-04 DD step 29603999 load imb.: force 21.5% Step Time Lambda 29604000 592080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91056e+03 1.21674e+04 3.89821e+01 5.80360e+01 -9.10791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44870e+04 -1.51267e+04 -1.25518e+05 3.19320e+04 -9.35858e+04 Temperature Pressure (bar) Constr. rmsd 3.05445e+02 -6.42024e+01 2.03611e-04 DD step 29604499 load imb.: force 22.5% Step Time Lambda 29604500 592090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14560e+03 1.24887e+04 2.32227e+01 6.35442e+01 -9.22846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52140e+04 -1.54020e+04 -1.27179e+05 3.17311e+04 -9.54484e+04 Temperature Pressure (bar) Constr. rmsd 3.03523e+02 1.53461e+01 1.90451e-04 DD step 29604999 load imb.: force 19.1% Step Time Lambda 29605000 592100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12869e+03 1.24331e+04 3.13755e+01 6.21488e+01 -9.05694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53563e+04 -1.53010e+04 -1.25571e+05 3.11818e+04 -9.43896e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 -6.07243e+01 2.02621e-04 DD step 29605499 load imb.: force 17.6% Step Time Lambda 29605500 592110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09740e+03 1.24527e+04 2.82126e+01 7.95920e+01 -9.14998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48696e+04 -1.52648e+04 -1.25976e+05 3.19761e+04 -9.40002e+04 Temperature Pressure (bar) Constr. rmsd 3.05867e+02 5.91917e+00 1.86527e-04 DD step 29605999 load imb.: force 19.9% Step Time Lambda 29606000 592120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04217e+03 1.21960e+04 3.42865e+01 5.79587e+01 -9.10009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49550e+04 -1.52365e+04 -1.25862e+05 3.12951e+04 -9.45669e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 3.43463e+01 2.01249e-04 DD step 29606499 load imb.: force 22.3% Step Time Lambda 29606500 592130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05156e+03 1.22295e+04 4.40468e+01 4.53699e+01 -9.10551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45428e+04 -1.52283e+04 -1.25456e+05 3.15552e+04 -9.39005e+04 Temperature Pressure (bar) Constr. rmsd 3.01841e+02 -4.85839e+01 2.04658e-04 DD step 29606999 load imb.: force 22.4% Step Time Lambda 29607000 592140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00770e+03 1.23183e+04 2.99241e+01 8.37972e+01 -9.10812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47944e+04 -1.52157e+04 -1.25652e+05 3.11668e+04 -9.44848e+04 Temperature Pressure (bar) Constr. rmsd 2.98126e+02 -4.68014e+01 2.00086e-04 DD step 29607499 load imb.: force 19.2% Step Time Lambda 29607500 592150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96505e+03 1.23716e+04 2.42228e+01 7.11306e+01 -9.13445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48502e+04 -1.53339e+04 -1.26097e+05 3.17170e+04 -9.43796e+04 Temperature Pressure (bar) Constr. rmsd 3.03389e+02 -5.59562e+01 1.97415e-04 DD step 29607999 load imb.: force 18.2% Step Time Lambda 29608000 592160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16964e+03 1.24497e+04 4.58939e+01 6.01835e+01 -9.14040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47335e+04 -1.53813e+04 -1.25793e+05 3.14256e+04 -9.43677e+04 Temperature Pressure (bar) Constr. rmsd 3.00601e+02 -7.29439e+01 1.96362e-04 DD step 29608499 load imb.: force 22.8% Step Time Lambda 29608500 592170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94645e+03 1.24388e+04 3.34509e+01 5.82281e+01 -9.10598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51283e+04 -1.53594e+04 -1.26070e+05 3.13047e+04 -9.47658e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 -2.03932e+01 1.98040e-04 DD step 29608999 load imb.: force 20.6% Step Time Lambda 29609000 592180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25882e+03 1.21866e+04 3.49649e+01 6.04293e+01 -9.08976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50242e+04 -1.51976e+04 -1.25579e+05 3.15218e+04 -9.40569e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 6.30013e+01 1.92666e-04 DD step 29609499 load imb.: force 19.7% Step Time Lambda 29609500 592190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10743e+03 1.21808e+04 2.60325e+01 7.00803e+01 -9.07496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44116e+04 -1.51935e+04 -1.24970e+05 3.08224e+04 -9.41479e+04 Temperature Pressure (bar) Constr. rmsd 2.94831e+02 2.08466e+01 1.90655e-04 DD step 29609999 load imb.: force 17.3% Step Time Lambda 29610000 592200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23536e+03 1.23428e+04 4.35801e+01 5.09672e+01 -9.09998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54378e+04 -1.51841e+04 -1.25949e+05 3.17471e+04 -9.42019e+04 Temperature Pressure (bar) Constr. rmsd 3.03676e+02 1.12200e+02 1.95342e-04 DD step 29610499 load imb.: force 19.6% Step Time Lambda 29610500 592210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92940e+03 1.23289e+04 3.06704e+01 5.30001e+01 -9.09098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50058e+04 -1.53506e+04 -1.25924e+05 3.13029e+04 -9.46214e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 -3.55515e+01 1.93473e-04 DD step 29610999 load imb.: force 19.7% Step Time Lambda 29611000 592220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99878e+03 1.22343e+04 2.63077e+01 4.35238e+01 -9.06477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46935e+04 -1.51087e+04 -1.25147e+05 3.18206e+04 -9.33263e+04 Temperature Pressure (bar) Constr. rmsd 3.04379e+02 2.90638e+01 2.10423e-04 DD step 29611499 load imb.: force 20.9% Step Time Lambda 29611500 592230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16505e+03 1.24071e+04 3.71407e+01 3.57913e+01 -9.08121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47858e+04 -1.51864e+04 -1.25139e+05 3.16618e+04 -9.34774e+04 Temperature Pressure (bar) Constr. rmsd 3.02861e+02 2.30740e+01 1.88231e-04 DD step 29611999 load imb.: force 21.9% Step Time Lambda 29612000 592240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16239e+03 1.22343e+04 4.25172e+01 7.39316e+01 -9.11802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38930e+04 -1.51753e+04 -1.24735e+05 3.14943e+04 -9.32411e+04 Temperature Pressure (bar) Constr. rmsd 3.01258e+02 -2.02480e+01 1.86005e-04 DD step 29612499 load imb.: force 20.2% Step Time Lambda 29612500 592250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08821e+03 1.22256e+04 3.01829e+01 7.49973e+01 -9.12061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44402e+04 -1.51186e+04 -1.25346e+05 3.18190e+04 -9.35269e+04 Temperature Pressure (bar) Constr. rmsd 3.04364e+02 -1.29026e+01 2.00803e-04 DD step 29612999 load imb.: force 17.2% Step Time Lambda 29613000 592260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19334e+03 1.21183e+04 2.24645e+01 8.06068e+01 -9.10482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47345e+04 -1.51227e+04 -1.25491e+05 3.16218e+04 -9.38689e+04 Temperature Pressure (bar) Constr. rmsd 3.02478e+02 -7.17076e+01 2.00858e-04 DD step 29613499 load imb.: force 22.3% Step Time Lambda 29613500 592270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10569e+03 1.20779e+04 6.07817e+01 5.16497e+01 -9.13550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46715e+04 -1.51317e+04 -1.25862e+05 3.11561e+04 -9.47061e+04 Temperature Pressure (bar) Constr. rmsd 2.98023e+02 -8.79423e+01 1.90116e-04 DD step 29613999 load imb.: force 18.9% Step Time Lambda 29614000 592280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84332e+03 1.21854e+04 3.07772e+01 7.28779e+01 -9.07658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45224e+04 -1.50631e+04 -1.25219e+05 3.10964e+04 -9.41226e+04 Temperature Pressure (bar) Constr. rmsd 2.97452e+02 9.42754e+00 1.95680e-04 DD step 29614499 load imb.: force 19.0% Step Time Lambda 29614500 592290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13286e+03 1.23817e+04 3.87418e+01 8.10604e+01 -9.15291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43217e+04 -1.53015e+04 -1.25518e+05 3.15949e+04 -9.39230e+04 Temperature Pressure (bar) Constr. rmsd 3.02221e+02 2.04907e+01 1.96955e-04 DD step 29614999 load imb.: force 19.0% Step Time Lambda 29615000 592300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04834e+03 1.22998e+04 4.31033e+01 7.04079e+01 -9.04739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50205e+04 -1.51666e+04 -1.25199e+05 3.08195e+04 -9.43799e+04 Temperature Pressure (bar) Constr. rmsd 2.94804e+02 -4.41189e+01 2.00211e-04 DD step 29615499 load imb.: force 21.1% Step Time Lambda 29615500 592310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12415e+03 1.23034e+04 4.61418e+01 7.39556e+01 -9.11950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46402e+04 -1.51497e+04 -1.25437e+05 3.15712e+04 -9.38661e+04 Temperature Pressure (bar) Constr. rmsd 3.01994e+02 -6.40534e+01 1.92610e-04 DD step 29615999 load imb.: force 19.5% Step Time Lambda 29616000 592320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19113e+03 1.24933e+04 3.20037e+01 6.16180e+01 -9.13377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49551e+04 -1.52283e+04 -1.25743e+05 3.16404e+04 -9.41027e+04 Temperature Pressure (bar) Constr. rmsd 3.02656e+02 3.11813e+01 1.99446e-04 DD step 29616499 load imb.: force 20.4% Step Time Lambda 29616500 592330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15106e+03 1.22255e+04 2.26318e+01 4.86553e+01 -9.15831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44592e+04 -1.52559e+04 -1.25850e+05 3.10260e+04 -9.48245e+04 Temperature Pressure (bar) Constr. rmsd 2.96779e+02 -5.49516e+01 1.99924e-04 DD step 29616999 load imb.: force 21.6% Step Time Lambda 29617000 592340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02713e+03 1.23403e+04 5.15158e+01 6.00965e+01 -9.13794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50038e+04 -1.53099e+04 -1.26214e+05 3.15083e+04 -9.47057e+04 Temperature Pressure (bar) Constr. rmsd 3.01392e+02 -4.26431e+01 2.06971e-04 DD step 29617499 load imb.: force 19.9% Step Time Lambda 29617500 592350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02288e+03 1.23748e+04 2.04276e+01 5.66146e+01 -9.12920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48988e+04 -1.52830e+04 -1.25999e+05 3.22914e+04 -9.37076e+04 Temperature Pressure (bar) Constr. rmsd 3.08883e+02 -3.63519e+01 2.16002e-04 DD step 29617999 load imb.: force 20.9% Step Time Lambda 29618000 592360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94388e+03 1.23375e+04 3.26339e+01 7.09650e+01 -9.09952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45955e+04 -1.51984e+04 -1.25404e+05 3.14843e+04 -9.39198e+04 Temperature Pressure (bar) Constr. rmsd 3.01163e+02 5.47451e+01 2.03245e-04 DD step 29618499 load imb.: force 16.8% Step Time Lambda 29618500 592370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04708e+03 1.24445e+04 3.48435e+01 6.60723e+01 -9.15858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50080e+04 -1.51890e+04 -1.26190e+05 3.14985e+04 -9.46918e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 -4.40804e+01 2.01824e-04 DD step 29618999 load imb.: force 18.1% Step Time Lambda 29619000 592380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01434e+03 1.23185e+04 2.45364e+01 4.45986e+01 -9.13002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54888e+04 -1.54201e+04 -1.26807e+05 3.11642e+04 -9.56428e+04 Temperature Pressure (bar) Constr. rmsd 2.98101e+02 -8.67537e+00 2.03632e-04 DD step 29619499 load imb.: force 17.5% Step Time Lambda 29619500 592390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95395e+03 1.24316e+04 3.68333e+01 5.03204e+01 -9.14604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53374e+04 -1.52172e+04 -1.26542e+05 3.14132e+04 -9.51291e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 2.21540e+01 1.86075e-04 DD step 29619999 load imb.: force 17.8% Step Time Lambda 29620000 592400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99954e+03 1.21211e+04 5.45357e+01 7.70030e+01 -9.12264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45711e+04 -1.51814e+04 -1.25727e+05 3.12003e+04 -9.45264e+04 Temperature Pressure (bar) Constr. rmsd 2.98446e+02 -7.80931e+01 1.99125e-04 DD step 29620499 load imb.: force 21.5% Step Time Lambda 29620500 592410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09496e+03 1.23409e+04 3.86047e+01 5.69835e+01 -9.08359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55155e+04 -1.53242e+04 -1.26144e+05 3.14134e+04 -9.47308e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 1.05480e+02 1.83932e-04 DD step 29620999 load imb.: force 18.5% Step Time Lambda 29621000 592420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14113e+03 1.23076e+04 3.00019e+01 5.59664e+01 -9.09666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52099e+04 -1.53056e+04 -1.25947e+05 3.11057e+04 -9.48417e+04 Temperature Pressure (bar) Constr. rmsd 2.97541e+02 9.94831e+01 2.02117e-04 DD step 29621499 load imb.: force 17.7% Step Time Lambda 29621500 592430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01987e+03 1.24157e+04 2.76754e+01 4.92032e+01 -9.16230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47864e+04 -1.52962e+04 -1.26193e+05 3.09263e+04 -9.52668e+04 Temperature Pressure (bar) Constr. rmsd 2.95825e+02 -5.91010e+01 1.99888e-04 DD step 29621999 load imb.: force 17.3% Step Time Lambda 29622000 592440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03352e+03 1.24498e+04 2.38203e+01 4.97527e+01 -9.16408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50837e+04 -1.53941e+04 -1.26562e+05 3.14173e+04 -9.51443e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 -2.45373e+01 2.04623e-04 DD step 29622499 load imb.: force 19.8% Step Time Lambda 29622500 592450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09431e+03 1.20862e+04 4.47358e+01 9.07405e+01 -9.13463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43672e+04 -1.50996e+04 -1.25497e+05 3.18497e+04 -9.36475e+04 Temperature Pressure (bar) Constr. rmsd 3.04658e+02 7.63266e+01 1.89495e-04 DD step 29622999 load imb.: force 18.5% Step Time Lambda 29623000 592460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87296e+03 1.26756e+04 2.52742e+01 6.04892e+01 -9.08069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51762e+04 -1.54122e+04 -1.25761e+05 3.09984e+04 -9.47625e+04 Temperature Pressure (bar) Constr. rmsd 2.96515e+02 -5.96594e+01 1.86994e-04 DD step 29623499 load imb.: force 20.8% Step Time Lambda 29623500 592470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13183e+03 1.22127e+04 3.83030e+01 4.45445e+01 -9.13387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45915e+04 -1.51785e+04 -1.25681e+05 3.17577e+04 -9.39236e+04 Temperature Pressure (bar) Constr. rmsd 3.03778e+02 -4.44571e+01 2.05422e-04 DD step 29623999 load imb.: force 17.9% Step Time Lambda 29624000 592480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07215e+03 1.24372e+04 2.92576e+01 6.49646e+01 -9.09622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55144e+04 -1.53658e+04 -1.26239e+05 3.13321e+04 -9.49068e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 2.10261e+01 2.06162e-04 DD step 29624499 load imb.: force 21.9% Step Time Lambda 29624500 592490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03428e+03 1.24149e+04 4.03342e+01 6.64684e+01 -9.10917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58614e+04 -1.55188e+04 -1.26916e+05 3.16378e+04 -9.52781e+04 Temperature Pressure (bar) Constr. rmsd 3.02631e+02 1.35122e+01 2.07514e-04 DD step 29624999 load imb.: force 17.9% Step Time Lambda 29625000 592500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07173e+03 1.21051e+04 2.44731e+01 4.25831e+01 -9.11337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40750e+04 -1.51848e+04 -1.25150e+05 3.14960e+04 -9.36535e+04 Temperature Pressure (bar) Constr. rmsd 3.01275e+02 -6.30079e+01 1.90331e-04 DD step 29625499 load imb.: force 17.4% Step Time Lambda 29625500 592510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19872e+03 1.23308e+04 2.63811e+01 8.14020e+01 -9.09012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53273e+04 -1.55079e+04 -1.26099e+05 3.20269e+04 -9.40722e+04 Temperature Pressure (bar) Constr. rmsd 3.06353e+02 -3.67149e+01 2.07450e-04 DD step 29625999 load imb.: force 22.1% Step Time Lambda 29626000 592520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13650e+03 1.22446e+04 2.22112e+01 6.26519e+01 -9.10451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49060e+04 -1.52524e+04 -1.25738e+05 3.11050e+04 -9.46325e+04 Temperature Pressure (bar) Constr. rmsd 2.97534e+02 -8.71021e+01 1.89231e-04 DD step 29626499 load imb.: force 21.4% Step Time Lambda 29626500 592530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27399e+03 1.22729e+04 3.99678e+01 6.96182e+01 -9.13105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46313e+04 -1.52494e+04 -1.25535e+05 3.23934e+04 -9.31414e+04 Temperature Pressure (bar) Constr. rmsd 3.09859e+02 -5.08133e+00 2.08854e-04 DD step 29626999 load imb.: force 20.5% Step Time Lambda 29627000 592540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08971e+03 1.20798e+04 4.20017e+01 4.91457e+01 -9.03078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45226e+04 -1.50862e+04 -1.24656e+05 3.11433e+04 -9.35127e+04 Temperature Pressure (bar) Constr. rmsd 2.97901e+02 6.99252e+00 1.96966e-04 DD step 29627499 load imb.: force 18.8% Step Time Lambda 29627500 592550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16307e+03 1.23493e+04 3.29491e+01 5.36858e+01 -9.08731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51394e+04 -1.52530e+04 -1.25666e+05 3.13631e+04 -9.43033e+04 Temperature Pressure (bar) Constr. rmsd 3.00003e+02 4.19592e+00 1.91417e-04 DD step 29627999 load imb.: force 17.3% Step Time Lambda 29628000 592560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97419e+03 1.20569e+04 6.03953e+01 9.85425e+01 -9.11040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40852e+04 -1.50737e+04 -1.25073e+05 3.12277e+04 -9.38451e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 -2.13870e+01 1.95910e-04 DD step 29628499 load imb.: force 18.2% Step Time Lambda 29628500 592570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11478e+03 1.22320e+04 3.71526e+01 6.68526e+01 -9.10019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47737e+04 -1.50891e+04 -1.25414e+05 3.16340e+04 -9.37798e+04 Temperature Pressure (bar) Constr. rmsd 3.02595e+02 1.09301e+02 2.01722e-04 DD step 29628999 load imb.: force 21.6% Step Time Lambda 29629000 592580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81873e+03 1.24830e+04 3.39074e+01 6.10017e+01 -9.06792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52975e+04 -1.53324e+04 -1.25913e+05 3.15084e+04 -9.44041e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 4.26219e+01 1.92503e-04 DD step 29629499 load imb.: force 18.1% Step Time Lambda 29629500 592590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03116e+03 1.20945e+04 3.79238e+01 5.51427e+01 -9.09667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47456e+04 -1.52466e+04 -1.25740e+05 3.12793e+04 -9.44608e+04 Temperature Pressure (bar) Constr. rmsd 2.99202e+02 5.49014e+01 2.03383e-04 DD step 29629999 load imb.: force 19.5% Step Time Lambda 29630000 592600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87394e+03 1.22443e+04 3.17632e+01 3.71584e+01 -9.10062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46985e+04 -1.49601e+04 -1.25478e+05 3.16531e+04 -9.38246e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 -8.04778e+01 1.82926e-04 DD step 29630499 load imb.: force 22.2% Step Time Lambda 29630500 592610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93329e+03 1.23942e+04 3.73198e+01 4.62332e+01 -9.14242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42057e+04 -1.50400e+04 -1.25259e+05 3.10140e+04 -9.42449e+04 Temperature Pressure (bar) Constr. rmsd 2.96664e+02 -6.64395e+01 1.99948e-04 DD step 29630999 load imb.: force 19.4% Step Time Lambda 29631000 592620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09253e+03 1.22902e+04 2.38140e+01 7.74894e+01 -9.07674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44840e+04 -1.53136e+04 -1.25081e+05 3.10375e+04 -9.40435e+04 Temperature Pressure (bar) Constr. rmsd 2.96888e+02 -4.07980e+01 1.88536e-04 DD step 29631499 load imb.: force 18.3% Step Time Lambda 29631500 592630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81720e+03 1.22906e+04 3.63173e+01 5.41113e+01 -9.10511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48396e+04 -1.52239e+04 -1.25916e+05 3.11850e+04 -9.47314e+04 Temperature Pressure (bar) Constr. rmsd 2.98299e+02 2.66093e+01 2.04896e-04 DD step 29631999 load imb.: force 20.7% Step Time Lambda 29632000 592640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96497e+03 1.22463e+04 4.34834e+01 7.87833e+01 -9.05017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53181e+04 -1.53687e+04 -1.25855e+05 3.11780e+04 -9.46771e+04 Temperature Pressure (bar) Constr. rmsd 2.98232e+02 1.56890e+02 2.01275e-04 DD step 29632499 load imb.: force 20.9% Step Time Lambda 29632500 592650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04918e+03 1.21793e+04 1.98515e+01 7.19411e+01 -9.05884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45020e+04 -1.51641e+04 -1.24934e+05 3.13894e+04 -9.35448e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 3.82163e+01 1.85694e-04 DD step 29632999 load imb.: force 18.5% Step Time Lambda 29633000 592660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05347e+03 1.22394e+04 2.31650e+01 6.71906e+01 -9.12578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42136e+04 -1.51838e+04 -1.25272e+05 3.10810e+04 -9.41908e+04 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 -4.95616e+01 1.86209e-04 DD step 29633499 load imb.: force 16.6% Step Time Lambda 29633500 592670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90565e+03 1.20524e+04 3.00105e+01 7.01413e+01 -9.09790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47140e+04 -1.52894e+04 -1.25924e+05 3.06296e+04 -9.52946e+04 Temperature Pressure (bar) Constr. rmsd 2.92987e+02 -4.62583e+01 1.92441e-04 DD step 29633999 load imb.: force 17.8% Step Time Lambda 29634000 592680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96012e+03 1.21677e+04 3.05063e+01 5.15477e+01 -9.16300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39307e+04 -1.50427e+04 -1.25394e+05 3.12269e+04 -9.41667e+04 Temperature Pressure (bar) Constr. rmsd 2.98700e+02 -1.18569e+01 1.95852e-04 DD step 29634499 load imb.: force 22.8% Step Time Lambda 29634500 592690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11723e+03 1.23941e+04 2.73136e+01 5.25306e+01 -9.13468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48726e+04 -1.52885e+04 -1.25917e+05 3.12194e+04 -9.46974e+04 Temperature Pressure (bar) Constr. rmsd 2.98628e+02 1.21213e+01 1.91254e-04 DD step 29634999 load imb.: force 18.6% Step Time Lambda 29635000 592700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81863e+03 1.20913e+04 2.19248e+01 8.23056e+01 -9.12037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46138e+04 -1.52525e+04 -1.26056e+05 3.15534e+04 -9.45024e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 -2.89694e+01 1.97003e-04 DD step 29635499 load imb.: force 18.4% Step Time Lambda 29635500 592710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98603e+03 1.22385e+04 3.34862e+01 4.97637e+01 -9.15352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49250e+04 -1.51474e+04 -1.26300e+05 3.11003e+04 -9.51995e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 -3.77433e+01 1.98572e-04 DD step 29635999 load imb.: force 18.6% Step Time Lambda 29636000 592720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98459e+03 1.23845e+04 4.49807e+01 4.66036e+01 -9.06986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51232e+04 -1.51586e+04 -1.25520e+05 3.18782e+04 -9.36415e+04 Temperature Pressure (bar) Constr. rmsd 3.04931e+02 4.04416e+01 1.94948e-04 DD step 29636499 load imb.: force 19.9% Step Time Lambda 29636500 592730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98346e+03 1.21998e+04 2.95886e+01 4.96238e+01 -9.13165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43848e+04 -1.52835e+04 -1.25722e+05 3.11043e+04 -9.46181e+04 Temperature Pressure (bar) Constr. rmsd 2.97528e+02 -2.54692e+01 1.91428e-04 DD step 29636999 load imb.: force 17.6% Step Time Lambda 29637000 592740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10706e+03 1.23293e+04 3.00964e+01 5.00110e+01 -9.10191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51103e+04 -1.53058e+04 -1.25919e+05 3.10519e+04 -9.48670e+04 Temperature Pressure (bar) Constr. rmsd 2.97026e+02 -5.03752e+01 1.95452e-04 DD step 29637499 load imb.: force 19.9% Step Time Lambda 29637500 592750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00086e+03 1.23122e+04 2.94855e+01 5.30711e+01 -9.14048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41020e+04 -1.52317e+04 -1.25343e+05 3.13401e+04 -9.40028e+04 Temperature Pressure (bar) Constr. rmsd 2.99784e+02 -3.32413e+01 1.89703e-04 DD step 29637999 load imb.: force 19.7% Step Time Lambda 29638000 592760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99937e+03 1.22102e+04 3.33795e+01 4.11901e+01 -9.13691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52391e+04 -1.52561e+04 -1.26580e+05 3.14140e+04 -9.51662e+04 Temperature Pressure (bar) Constr. rmsd 3.00490e+02 3.29990e+01 2.02909e-04 DD step 29638499 load imb.: force 22.9% Step Time Lambda 29638500 592770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83199e+03 1.23059e+04 1.86065e+01 6.31814e+01 -9.07451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50870e+04 -1.52808e+04 -1.25893e+05 3.14660e+04 -9.44274e+04 Temperature Pressure (bar) Constr. rmsd 3.00987e+02 5.17678e+01 1.86936e-04 DD step 29638999 load imb.: force 18.2% Step Time Lambda 29639000 592780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07985e+03 1.22203e+04 3.39368e+01 6.68968e+01 -9.08414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43053e+04 -1.51664e+04 -1.24912e+05 3.12780e+04 -9.36341e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 4.85345e+01 1.93605e-04 DD step 29639499 load imb.: force 19.4% Step Time Lambda 29639500 592790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13074e+03 1.23363e+04 3.46601e+01 5.41269e+01 -9.08312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49620e+04 -1.53536e+04 -1.25591e+05 3.12421e+04 -9.43489e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 4.16047e+01 1.91046e-04 DD step 29639999 load imb.: force 18.6% Step Time Lambda 29640000 592800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04335e+03 1.21892e+04 2.55279e+01 8.47991e+01 -9.14747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43642e+04 -1.51499e+04 -1.25646e+05 3.16449e+04 -9.40010e+04 Temperature Pressure (bar) Constr. rmsd 3.02699e+02 -3.12180e+00 1.89988e-04 DD step 29640499 load imb.: force 17.3% Step Time Lambda 29640500 592810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94728e+03 1.22566e+04 2.85236e+01 4.89865e+01 -9.11689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50523e+04 -1.51252e+04 -1.26065e+05 3.09326e+04 -9.51324e+04 Temperature Pressure (bar) Constr. rmsd 2.95886e+02 -8.86384e+01 1.85631e-04 DD step 29640999 load imb.: force 19.8% Step Time Lambda 29641000 592820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95898e+03 1.23642e+04 5.00332e+01 5.20933e+01 -9.13417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49505e+04 -1.52896e+04 -1.26157e+05 3.10419e+04 -9.51147e+04 Temperature Pressure (bar) Constr. rmsd 2.96931e+02 2.56874e+01 1.89918e-04 DD step 29641499 load imb.: force 23.7% Step Time Lambda 29641500 592830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22463e+03 1.20723e+04 2.77928e+01 6.65721e+01 -9.09165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50139e+04 -1.53328e+04 -1.25872e+05 3.12152e+04 -9.46567e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 -1.05389e+01 2.08522e-04 DD step 29641999 load imb.: force 23.4% Step Time Lambda 29642000 592840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98702e+03 1.22450e+04 3.66039e+01 4.70317e+01 -9.09183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51483e+04 -1.51728e+04 -1.25924e+05 3.11231e+04 -9.48006e+04 Temperature Pressure (bar) Constr. rmsd 2.97708e+02 3.21539e+01 1.94187e-04 DD step 29642499 load imb.: force 18.4% Step Time Lambda 29642500 592850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02292e+03 1.21843e+04 2.94706e+01 6.66032e+01 -9.07978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42678e+04 -1.52603e+04 -1.25023e+05 3.09728e+04 -9.40499e+04 Temperature Pressure (bar) Constr. rmsd 2.96269e+02 1.84219e+01 1.91469e-04 DD step 29642999 load imb.: force 20.0% Step Time Lambda 29643000 592860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26130e+03 1.23037e+04 1.91287e+01 5.31329e+01 -9.10155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55144e+04 -1.53705e+04 -1.26263e+05 3.16226e+04 -9.46405e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 4.04370e+01 2.01679e-04 DD step 29643499 load imb.: force 20.3% Step Time Lambda 29643500 592870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89325e+03 1.21885e+04 2.66241e+01 7.21399e+01 -9.09549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44535e+04 -1.49919e+04 -1.25220e+05 3.17785e+04 -9.34413e+04 Temperature Pressure (bar) Constr. rmsd 3.03977e+02 4.67599e+01 2.07636e-04 DD step 29643999 load imb.: force 17.2% Step Time Lambda 29644000 592880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06079e+03 1.22088e+04 3.70230e+01 6.71754e+01 -9.13804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46856e+04 -1.52576e+04 -1.25950e+05 3.12312e+04 -9.47187e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 2.13226e+00 2.00250e-04 DD step 29644499 load imb.: force 16.6% Step Time Lambda 29644500 592890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15034e+03 1.20473e+04 2.59012e+01 5.16820e+01 -9.10425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45949e+04 -1.52632e+04 -1.25625e+05 3.09903e+04 -9.46351e+04 Temperature Pressure (bar) Constr. rmsd 2.96438e+02 -1.19977e+02 1.94261e-04 DD step 29644999 load imb.: force 19.7% Step Time Lambda 29645000 592900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08290e+03 1.22793e+04 3.49944e+01 6.21563e+01 -9.14625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56875e+04 -1.53662e+04 -1.27057e+05 3.10649e+04 -9.59919e+04 Temperature Pressure (bar) Constr. rmsd 2.97151e+02 -6.24466e+00 1.91577e-04 DD step 29645499 load imb.: force 19.1% Step Time Lambda 29645500 592910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90461e+03 1.20909e+04 3.20405e+01 4.98714e+01 -9.11254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45845e+04 -1.51900e+04 -1.25822e+05 3.15222e+04 -9.43002e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 6.42760e+01 1.97196e-04 DD step 29645999 load imb.: force 16.6% Step Time Lambda 29646000 592920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89220e+03 1.23232e+04 4.40312e+01 5.67701e+01 -9.08299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51390e+04 -1.52645e+04 -1.25917e+05 3.17479e+04 -9.41691e+04 Temperature Pressure (bar) Constr. rmsd 3.03685e+02 -6.15705e+01 2.12425e-04 DD step 29646499 load imb.: force 19.3% Step Time Lambda 29646500 592930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00704e+03 1.23613e+04 3.74273e+01 5.48049e+01 -9.15540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49618e+04 -1.52789e+04 -1.26334e+05 3.14311e+04 -9.49031e+04 Temperature Pressure (bar) Constr. rmsd 3.00654e+02 -9.71407e+01 2.03421e-04 DD step 29646999 load imb.: force 18.3% Step Time Lambda 29647000 592940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02743e+03 1.22450e+04 4.84816e+01 9.07742e+01 -9.11971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47674e+04 -1.52993e+04 -1.25852e+05 3.18064e+04 -9.40457e+04 Temperature Pressure (bar) Constr. rmsd 3.04244e+02 -3.11013e+00 2.06913e-04 DD step 29647499 load imb.: force 18.5% Step Time Lambda 29647500 592950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99527e+03 1.20216e+04 3.25148e+01 4.30723e+01 -9.10012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38950e+04 -1.50280e+04 -1.24832e+05 3.13544e+04 -9.34774e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 6.65014e+01 1.89951e-04 DD step 29647999 load imb.: force 18.8% Step Time Lambda 29648000 592960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04087e+03 1.21425e+04 3.03883e+01 6.65987e+01 -9.09423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48556e+04 -1.51476e+04 -1.25665e+05 3.14442e+04 -9.42209e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 -1.65190e+01 2.02856e-04 DD step 29648499 load imb.: force 20.9% Step Time Lambda 29648500 592970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92070e+03 1.22002e+04 3.20631e+01 7.75591e+01 -9.07736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48437e+04 -1.50592e+04 -1.25446e+05 3.12551e+04 -9.41909e+04 Temperature Pressure (bar) Constr. rmsd 2.98970e+02 1.08661e+02 2.07723e-04 DD step 29648999 load imb.: force 21.3% Step Time Lambda 29649000 592980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88901e+03 1.21335e+04 3.02914e+01 5.81167e+01 -9.09824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40666e+04 -1.50993e+04 -1.25037e+05 3.09893e+04 -9.40481e+04 Temperature Pressure (bar) Constr. rmsd 2.96428e+02 -1.04213e+02 1.93273e-04 DD step 29649499 load imb.: force 19.2% Step Time Lambda 29649500 592990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01931e+03 1.21685e+04 4.37414e+01 6.02248e+01 -9.11895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42932e+04 -1.51907e+04 -1.25382e+05 3.10714e+04 -9.43103e+04 Temperature Pressure (bar) Constr. rmsd 2.97213e+02 6.98468e+00 1.86935e-04 DD step 29649999 load imb.: force 19.0% Step Time Lambda 29650000 593000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22390e+03 1.22136e+04 3.21137e+01 7.70434e+01 -9.12823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45980e+04 -1.53099e+04 -1.25643e+05 3.10741e+04 -9.45694e+04 Temperature Pressure (bar) Constr. rmsd 2.97239e+02 -4.89716e+01 1.87051e-04 DD step 29650499 load imb.: force 21.5% Step Time Lambda 29650500 593010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91610e+03 1.23823e+04 4.24554e+01 5.35630e+01 -9.14610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50135e+04 -1.51891e+04 -1.26269e+05 3.12223e+04 -9.50468e+04 Temperature Pressure (bar) Constr. rmsd 2.98657e+02 2.10876e+01 1.97451e-04 DD step 29650999 load imb.: force 17.4% Step Time Lambda 29651000 593020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99759e+03 1.21560e+04 5.43499e+01 6.93028e+01 -9.11739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44184e+04 -1.51860e+04 -1.25501e+05 3.12662e+04 -9.42349e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 -5.10691e+01 1.83405e-04 DD step 29651499 load imb.: force 17.3% Step Time Lambda 29651500 593030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08240e+03 1.22346e+04 3.63582e+01 5.77774e+01 -9.09353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47642e+04 -1.51799e+04 -1.25468e+05 3.14866e+04 -9.39817e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 3.93209e+00 1.90641e-04 DD step 29651999 load imb.: force 20.0% Step Time Lambda 29652000 593040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84750e+03 1.21295e+04 3.86116e+01 7.68427e+01 -9.10267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47828e+04 -1.51410e+04 -1.25858e+05 3.13261e+04 -9.45320e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 -8.45018e+01 1.95773e-04 DD step 29652499 load imb.: force 19.8% Step Time Lambda 29652500 593050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96293e+03 1.23618e+04 3.90096e+01 6.18064e+01 -9.07466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49192e+04 -1.54001e+04 -1.25640e+05 3.13808e+04 -9.42596e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 6.38377e+00 1.90933e-04 DD step 29652999 load imb.: force 21.8% Step Time Lambda 29653000 593060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23412e+03 1.22797e+04 3.69429e+01 6.22980e+01 -9.16341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51807e+04 -1.52527e+04 -1.26455e+05 3.09342e+04 -9.55203e+04 Temperature Pressure (bar) Constr. rmsd 2.95900e+02 1.18730e+02 1.94247e-04 DD step 29653499 load imb.: force 17.9% Step Time Lambda 29653500 593070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11704e+03 1.25851e+04 4.23431e+01 3.98861e+01 -9.12269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53485e+04 -1.54243e+04 -1.26215e+05 3.16527e+04 -9.45627e+04 Temperature Pressure (bar) Constr. rmsd 3.02773e+02 4.68818e+01 1.86221e-04 DD step 29653999 load imb.: force 19.2% Step Time Lambda 29654000 593080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14337e+03 1.22116e+04 3.78222e+01 4.50024e+01 -9.07217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51284e+04 -1.53058e+04 -1.25718e+05 3.08076e+04 -9.49105e+04 Temperature Pressure (bar) Constr. rmsd 2.94689e+02 4.43143e+01 2.03788e-04 DD step 29654499 load imb.: force 16.5% Step Time Lambda 29654500 593090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13047e+03 1.22159e+04 5.75484e+01 3.82454e+01 -9.10832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47648e+04 -1.51181e+04 -1.25524e+05 3.07273e+04 -9.47967e+04 Temperature Pressure (bar) Constr. rmsd 2.93921e+02 2.88744e+01 2.03612e-04 DD step 29654999 load imb.: force 17.7% Step Time Lambda 29655000 593100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07871e+03 1.22171e+04 4.94114e+01 4.38316e+01 -9.12916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44818e+04 -1.52077e+04 -1.25592e+05 3.16777e+04 -9.39143e+04 Temperature Pressure (bar) Constr. rmsd 3.03013e+02 -1.89344e+01 2.01471e-04 DD step 29655499 load imb.: force 17.1% Step Time Lambda 29655500 593110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05094e+03 1.21918e+04 3.71886e+01 5.56419e+01 -9.06429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48912e+04 -1.53199e+04 -1.25518e+05 3.10877e+04 -9.44307e+04 Temperature Pressure (bar) Constr. rmsd 2.97369e+02 -6.11293e+01 1.90630e-04 DD step 29655999 load imb.: force 17.0% Step Time Lambda 29656000 593120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17392e+03 1.22017e+04 3.34450e+01 4.15312e+01 -9.17858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44506e+04 -1.51018e+04 -1.25888e+05 3.12999e+04 -9.45876e+04 Temperature Pressure (bar) Constr. rmsd 2.99399e+02 -1.62059e+01 1.96935e-04 DD step 29656499 load imb.: force 15.9% Step Time Lambda 29656500 593130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22281e+03 1.23669e+04 1.98587e+01 5.75689e+01 -9.15603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50226e+04 -1.54159e+04 -1.26332e+05 3.13881e+04 -9.49436e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -5.51458e+01 1.96260e-04 DD step 29656999 load imb.: force 16.0% Step Time Lambda 29657000 593140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82955e+03 1.21601e+04 2.74165e+01 5.41565e+01 -9.13468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41768e+04 -1.50919e+04 -1.25544e+05 3.13388e+04 -9.42054e+04 Temperature Pressure (bar) Constr. rmsd 2.99771e+02 -1.19132e+01 1.94690e-04 DD step 29657499 load imb.: force 16.9% Step Time Lambda 29657500 593150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02182e+03 1.23084e+04 3.00516e+01 5.85284e+01 -9.15912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41519e+04 -1.52821e+04 -1.25606e+05 3.17226e+04 -9.38838e+04 Temperature Pressure (bar) Constr. rmsd 3.03442e+02 1.45556e+00 2.08349e-04 DD step 29657999 load imb.: force 19.4% Step Time Lambda 29658000 593160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09702e+03 1.24193e+04 2.46085e+01 4.18349e+01 -9.16844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55759e+04 -1.52696e+04 -1.26947e+05 3.15024e+04 -9.54448e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 1.99093e+01 2.02566e-04 DD step 29658499 load imb.: force 18.9% Step Time Lambda 29658500 593170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05848e+03 1.21646e+04 2.91670e+01 6.75776e+01 -9.16779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43882e+04 -1.51938e+04 -1.25940e+05 3.17436e+04 -9.41966e+04 Temperature Pressure (bar) Constr. rmsd 3.03643e+02 -5.41926e+00 2.07633e-04 DD step 29658999 load imb.: force 19.1% Step Time Lambda 29659000 593180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05574e+03 1.22611e+04 3.30084e+01 5.21260e+01 -9.14671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49788e+04 -1.52164e+04 -1.26260e+05 3.14632e+04 -9.47970e+04 Temperature Pressure (bar) Constr. rmsd 3.00961e+02 -1.35278e+01 1.86108e-04 DD step 29659499 load imb.: force 18.6% Step Time Lambda 29659500 593190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02366e+03 1.25588e+04 2.37012e+01 6.74633e+01 -9.17319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56815e+04 -1.54110e+04 -1.27151e+05 3.07963e+04 -9.63545e+04 Temperature Pressure (bar) Constr. rmsd 2.94581e+02 -3.48675e+01 1.85320e-04 DD step 29659999 load imb.: force 17.3% Step Time Lambda 29660000 593200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85636e+03 1.21901e+04 2.83593e+01 8.69850e+01 -9.14117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48814e+04 -1.51032e+04 -1.26234e+05 3.11683e+04 -9.50661e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 7.42988e+01 2.00856e-04 DD step 29660499 load imb.: force 17.8% Step Time Lambda 29660500 593210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12181e+03 1.21550e+04 3.61568e+01 6.21436e+01 -9.13413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48966e+04 -1.53420e+04 -1.26205e+05 3.10665e+04 -9.51384e+04 Temperature Pressure (bar) Constr. rmsd 2.97166e+02 1.00326e+02 1.92336e-04 DD step 29660999 load imb.: force 15.8% Step Time Lambda 29661000 593220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97041e+03 1.24058e+04 3.08946e+01 6.89271e+01 -9.11106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51347e+04 -1.53528e+04 -1.26122e+05 3.16158e+04 -9.45062e+04 Temperature Pressure (bar) Constr. rmsd 3.02421e+02 2.44212e+00 1.90629e-04 DD step 29661499 load imb.: force 22.9% Step Time Lambda 29661500 593230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05052e+03 1.22196e+04 2.92806e+01 7.40104e+01 -9.13360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49986e+04 -1.51717e+04 -1.26133e+05 3.14034e+04 -9.47295e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 8.76190e+01 1.83639e-04 DD step 29661999 load imb.: force 18.5% Step Time Lambda 29662000 593240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06134e+03 1.22378e+04 2.46561e+01 6.14347e+01 -9.13778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53011e+04 -1.52921e+04 -1.26586e+05 3.10888e+04 -9.54969e+04 Temperature Pressure (bar) Constr. rmsd 2.97380e+02 1.75069e+01 1.92036e-04 DD step 29662499 load imb.: force 18.8% Step Time Lambda 29662500 593250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12403e+03 1.22116e+04 2.69800e+01 5.07962e+01 -9.14680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49872e+04 -1.52872e+04 -1.26329e+05 3.10866e+04 -9.52424e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 1.37828e+01 1.92374e-04 DD step 29662999 load imb.: force 19.1% Step Time Lambda 29663000 593260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08816e+03 1.21877e+04 2.88493e+01 6.22295e+01 -9.12368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50191e+04 -1.53028e+04 -1.26192e+05 3.14009e+04 -9.47909e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 -7.71234e+01 1.96225e-04 DD step 29663499 load imb.: force 20.2% Step Time Lambda 29663500 593270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93479e+03 1.21677e+04 2.03555e+01 5.74655e+01 -9.15838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51583e+04 -1.52454e+04 -1.26807e+05 3.13317e+04 -9.54755e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 -4.74967e+01 1.96314e-04 DD step 29663999 load imb.: force 22.2% Step Time Lambda 29664000 593280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07990e+03 1.21811e+04 1.53181e+01 4.16543e+01 -9.15376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48988e+04 -1.52207e+04 -1.26339e+05 3.12986e+04 -9.50406e+04 Temperature Pressure (bar) Constr. rmsd 2.99387e+02 4.02850e+01 2.00524e-04 DD step 29664499 load imb.: force 19.6% Step Time Lambda 29664500 593290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27849e+03 1.19728e+04 3.58102e+01 3.96202e+01 -9.11225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40302e+04 -1.51586e+04 -1.24985e+05 3.12307e+04 -9.37540e+04 Temperature Pressure (bar) Constr. rmsd 2.98737e+02 -3.93404e+01 1.79257e-04 DD step 29664999 load imb.: force 17.2% Step Time Lambda 29665000 593300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87733e+03 1.22612e+04 3.91097e+01 5.29993e+01 -9.17095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43122e+04 -1.52445e+04 -1.26036e+05 3.13269e+04 -9.47087e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 4.28439e+01 2.01395e-04 DD step 29665499 load imb.: force 21.0% Step Time Lambda 29665500 593310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19781e+03 1.21194e+04 3.58444e+01 5.77692e+01 -9.17250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41857e+04 -1.52328e+04 -1.25733e+05 3.13655e+04 -9.43672e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 -3.16327e+01 1.97264e-04 DD step 29665999 load imb.: force 20.4% Step Time Lambda 29666000 593320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13972e+03 1.23257e+04 3.26237e+01 7.21405e+01 -9.17918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49455e+04 -1.54133e+04 -1.26580e+05 3.13853e+04 -9.51951e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 -2.73031e-02 1.99688e-04 DD step 29666499 load imb.: force 18.4% Step Time Lambda 29666500 593330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18444e+03 1.21918e+04 2.37813e+01 6.10033e+01 -9.14172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41088e+04 -1.51275e+04 -1.25192e+05 3.08011e+04 -9.43913e+04 Temperature Pressure (bar) Constr. rmsd 2.94628e+02 2.62626e+01 1.95388e-04 DD step 29666999 load imb.: force 18.8% Step Time Lambda 29667000 593340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02575e+03 1.23268e+04 2.97123e+01 7.22790e+01 -9.11723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50614e+04 -1.52488e+04 -1.26028e+05 3.10980e+04 -9.49299e+04 Temperature Pressure (bar) Constr. rmsd 2.97468e+02 5.70076e+01 1.86646e-04 DD step 29667499 load imb.: force 19.5% Step Time Lambda 29667500 593350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01350e+03 1.20237e+04 2.84700e+01 5.38033e+01 -9.14991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47439e+04 -1.50965e+04 -1.26220e+05 3.11697e+04 -9.50504e+04 Temperature Pressure (bar) Constr. rmsd 2.98153e+02 -5.37903e+01 1.91645e-04 DD step 29667999 load imb.: force 18.1% Step Time Lambda 29668000 593360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02609e+03 1.23462e+04 4.44601e+01 7.00348e+01 -9.06899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50436e+04 -1.53499e+04 -1.25597e+05 3.12856e+04 -9.43110e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 -4.01763e+01 1.94549e-04 DD step 29668499 load imb.: force 18.4% Step Time Lambda 29668500 593370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07905e+03 1.21587e+04 2.52355e+01 4.52076e+01 -9.14574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43219e+04 -1.51467e+04 -1.25618e+05 3.12084e+04 -9.44094e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 -5.77939e+01 1.86214e-04 DD step 29668999 load imb.: force 21.4% Step Time Lambda 29669000 593380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14601e+03 1.23095e+04 1.34644e+01 7.21270e+01 -9.10781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48005e+04 -1.53156e+04 -1.25653e+05 3.16113e+04 -9.40418e+04 Temperature Pressure (bar) Constr. rmsd 3.02377e+02 -6.89202e+01 2.15924e-04 DD step 29669499 load imb.: force 16.4% Step Time Lambda 29669500 593390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18329e+03 1.23630e+04 2.32723e+01 7.34038e+01 -9.14135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44070e+04 -1.52869e+04 -1.25464e+05 3.12743e+04 -9.41901e+04 Temperature Pressure (bar) Constr. rmsd 2.99154e+02 -1.02707e+02 1.85784e-04 DD step 29669999 load imb.: force 19.7% Step Time Lambda 29670000 593400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14714e+03 1.21848e+04 1.94460e+01 6.79392e+01 -9.14721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49063e+04 -1.52593e+04 -1.26218e+05 3.12318e+04 -9.49866e+04 Temperature Pressure (bar) Constr. rmsd 2.98748e+02 -2.76282e+01 1.87182e-04 DD step 29670499 load imb.: force 17.2% Step Time Lambda 29670500 593410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08051e+03 1.23547e+04 3.12212e+01 5.76093e+01 -9.15755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48702e+04 -1.53500e+04 -1.26272e+05 3.11833e+04 -9.50884e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 -4.67916e+01 1.95042e-04 DD step 29670999 load imb.: force 17.9% Step Time Lambda 29671000 593420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99401e+03 1.21814e+04 2.28043e+01 6.18734e+01 -9.12972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44259e+04 -1.52546e+04 -1.25718e+05 3.10502e+04 -9.46674e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 6.82217e+01 1.90871e-04 DD step 29671499 load imb.: force 20.6% Step Time Lambda 29671500 593430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16660e+03 1.22935e+04 3.28888e+01 6.75054e+01 -9.14156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49352e+04 -1.53153e+04 -1.26106e+05 3.12441e+04 -9.48616e+04 Temperature Pressure (bar) Constr. rmsd 2.98865e+02 -1.15186e+01 1.96894e-04 DD step 29671999 load imb.: force 18.5% Step Time Lambda 29672000 593440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00911e+03 1.24679e+04 2.52931e+01 5.70405e+01 -9.14223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54782e+04 -1.53689e+04 -1.26710e+05 3.11708e+04 -9.55393e+04 Temperature Pressure (bar) Constr. rmsd 2.98164e+02 5.28097e+01 1.85496e-04 DD step 29672499 load imb.: force 20.0% Step Time Lambda 29672500 593450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99047e+03 1.22992e+04 4.04789e+01 7.30327e+01 -9.10109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46564e+04 -1.52720e+04 -1.25536e+05 3.15523e+04 -9.39838e+04 Temperature Pressure (bar) Constr. rmsd 3.01813e+02 4.32037e+01 2.00406e-04 DD step 29672999 load imb.: force 21.1% Step Time Lambda 29673000 593460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93389e+03 1.21688e+04 3.06156e+01 6.72963e+01 -9.10061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48543e+04 -1.52072e+04 -1.25867e+05 3.13613e+04 -9.45059e+04 Temperature Pressure (bar) Constr. rmsd 2.99986e+02 -3.06853e+01 2.07036e-04 DD step 29673499 load imb.: force 19.2% Step Time Lambda 29673500 593470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07344e+03 1.23148e+04 1.95213e+01 6.76782e+01 -9.14326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48885e+04 -1.53254e+04 -1.26171e+05 3.14000e+04 -9.47710e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -5.18524e+01 2.06205e-04 DD step 29673999 load imb.: force 20.2% Step Time Lambda 29674000 593480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06801e+03 1.22532e+04 2.91224e+01 5.24399e+01 -9.13343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46088e+04 -1.52784e+04 -1.25819e+05 3.16166e+04 -9.42022e+04 Temperature Pressure (bar) Constr. rmsd 3.02428e+02 -2.49206e+01 1.86648e-04 DD step 29674499 load imb.: force 16.5% Step Time Lambda 29674500 593490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96416e+03 1.23239e+04 2.33529e+01 6.11113e+01 -9.10504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46236e+04 -1.52697e+04 -1.25571e+05 3.09290e+04 -9.46422e+04 Temperature Pressure (bar) Constr. rmsd 2.95851e+02 -4.68864e+01 1.90564e-04 DD step 29674999 load imb.: force 20.6% Step Time Lambda 29675000 593500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20043e+03 1.23731e+04 2.91424e+01 4.78492e+01 -9.13313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50472e+04 -1.54566e+04 -1.26185e+05 3.14666e+04 -9.47180e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 -4.84429e+01 2.00821e-04 DD step 29675499 load imb.: force 18.7% Step Time Lambda 29675500 593510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02705e+03 1.22221e+04 2.08837e+01 5.65931e+01 -9.14343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41044e+04 -1.52384e+04 -1.25451e+05 3.13624e+04 -9.40881e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 -5.95682e+01 1.89921e-04 DD step 29675999 load imb.: force 16.7% Step Time Lambda 29676000 593520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07021e+03 1.22549e+04 3.56249e+01 5.61517e+01 -9.13654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51325e+04 -1.53130e+04 -1.26394e+05 3.18717e+04 -9.45222e+04 Temperature Pressure (bar) Constr. rmsd 3.04868e+02 7.88978e+01 2.01284e-04 DD step 29676499 load imb.: force 18.8% Step Time Lambda 29676500 593530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99235e+03 1.21991e+04 3.20949e+01 6.85957e+01 -9.14116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45948e+04 -1.52841e+04 -1.25998e+05 3.11426e+04 -9.48557e+04 Temperature Pressure (bar) Constr. rmsd 2.97895e+02 -7.80689e+01 2.04291e-04 DD step 29676999 load imb.: force 20.5% Step Time Lambda 29677000 593540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21040e+03 1.19515e+04 3.82241e+01 5.64009e+01 -9.12671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50911e+04 -1.51207e+04 -1.26222e+05 3.13387e+04 -9.48837e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 3.75554e+01 1.89688e-04 DD step 29677499 load imb.: force 19.6% Step Time Lambda 29677500 593550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11479e+03 1.21086e+04 4.44372e+01 6.68390e+01 -9.15980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42770e+04 -1.51880e+04 -1.25728e+05 3.11940e+04 -9.45343e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 2.95239e+01 1.94934e-04 DD step 29677999 load imb.: force 18.7% Step Time Lambda 29678000 593560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28780e+03 1.21660e+04 5.04577e+01 5.88137e+01 -9.08885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45683e+04 -1.52316e+04 -1.25125e+05 3.12235e+04 -9.39018e+04 Temperature Pressure (bar) Constr. rmsd 2.98668e+02 -3.27320e+00 1.99662e-04 DD step 29678499 load imb.: force 16.1% Step Time Lambda 29678500 593570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19784e+03 1.22614e+04 2.99819e+01 4.75200e+01 -9.11593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46666e+04 -1.52375e+04 -1.25527e+05 3.14357e+04 -9.40909e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 9.36821e+01 2.04214e-04 DD step 29678999 load imb.: force 21.4% Step Time Lambda 29679000 593580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97963e+03 1.19511e+04 2.06619e+01 6.53533e+01 -9.13071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40848e+04 -1.50217e+04 -1.25397e+05 3.15145e+04 -9.38824e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 -4.70838e+00 1.88630e-04 DD step 29679499 load imb.: force 19.8% Step Time Lambda 29679500 593590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17950e+03 1.23370e+04 2.63345e+01 7.16313e+01 -9.13391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45748e+04 -1.52244e+04 -1.25524e+05 3.16674e+04 -9.38564e+04 Temperature Pressure (bar) Constr. rmsd 3.02914e+02 1.66586e+00 2.04275e-04 DD step 29679999 load imb.: force 18.6% Step Time Lambda 29680000 593600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12936e+03 1.23872e+04 2.21696e+01 7.28666e+01 -9.13515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49906e+04 -1.51992e+04 -1.25930e+05 3.10468e+04 -9.48829e+04 Temperature Pressure (bar) Constr. rmsd 2.96978e+02 3.58162e+01 2.06385e-04 DD step 29680499 load imb.: force 18.9% Step Time Lambda 29680500 593610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05894e+03 1.22774e+04 3.33776e+01 4.69395e+01 -9.11914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50067e+04 -1.54117e+04 -1.26193e+05 3.15609e+04 -9.46322e+04 Temperature Pressure (bar) Constr. rmsd 3.01895e+02 -2.59565e+01 1.93580e-04 DD step 29680999 load imb.: force 18.3% Step Time Lambda 29681000 593620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29705e+03 1.21963e+04 4.21093e+01 6.86246e+01 -9.16585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45489e+04 -1.51580e+04 -1.25761e+05 3.13361e+04 -9.44252e+04 Temperature Pressure (bar) Constr. rmsd 2.99745e+02 -9.60352e+00 1.95947e-04 DD step 29681499 load imb.: force 20.6% Step Time Lambda 29681500 593630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14727e+03 1.23654e+04 2.68341e+01 7.95131e+01 -9.11055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52012e+04 -1.52624e+04 -1.25950e+05 3.14768e+04 -9.44734e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 3.81370e+01 2.05407e-04 DD step 29681999 load imb.: force 20.2% Step Time Lambda 29682000 593640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22524e+03 1.21559e+04 3.79791e+01 5.32189e+01 -9.09238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44410e+04 -1.53228e+04 -1.25215e+05 3.14064e+04 -9.38089e+04 Temperature Pressure (bar) Constr. rmsd 3.00418e+02 -6.39805e-01 1.92305e-04 DD step 29682499 load imb.: force 19.9% Step Time Lambda 29682500 593650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12243e+03 1.24441e+04 4.15548e+01 5.34202e+01 -9.15739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49464e+04 -1.53819e+04 -1.26241e+05 3.17496e+04 -9.44911e+04 Temperature Pressure (bar) Constr. rmsd 3.03700e+02 -1.25402e+02 1.98295e-04 DD step 29682999 load imb.: force 18.9% Step Time Lambda 29683000 593660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96003e+03 1.21868e+04 4.37121e+01 4.83065e+01 -9.12182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47962e+04 -1.53101e+04 -1.26086e+05 3.09821e+04 -9.51035e+04 Temperature Pressure (bar) Constr. rmsd 2.96359e+02 1.20146e+02 1.99570e-04 DD step 29683499 load imb.: force 19.4% Step Time Lambda 29683500 593670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21383e+03 1.23484e+04 3.77158e+01 5.70989e+01 -9.13877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42039e+04 -1.52440e+04 -1.25178e+05 3.14971e+04 -9.36814e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 -9.01605e+01 2.04604e-04 DD step 29683999 load imb.: force 20.0% Step Time Lambda 29684000 593680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08179e+03 1.22796e+04 4.46867e+01 5.06915e+01 -9.11885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47085e+04 -1.53989e+04 -1.25839e+05 3.15506e+04 -9.42886e+04 Temperature Pressure (bar) Constr. rmsd 3.01797e+02 -4.00097e+00 1.92308e-04 DD step 29684499 load imb.: force 17.3% Step Time Lambda 29684500 593690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20195e+03 1.22419e+04 3.75198e+01 5.49845e+01 -9.10966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44574e+04 -1.53776e+04 -1.25395e+05 3.09378e+04 -9.44575e+04 Temperature Pressure (bar) Constr. rmsd 2.95935e+02 -2.63626e+01 1.92955e-04 DD step 29684999 load imb.: force 20.2% Step Time Lambda 29685000 593700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04624e+03 1.22431e+04 2.06277e+01 6.34525e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50725e+04 -1.53879e+04 -1.26216e+05 3.16768e+04 -9.45390e+04 Temperature Pressure (bar) Constr. rmsd 3.03004e+02 -4.81670e+01 1.98451e-04 DD step 29685499 load imb.: force 19.2% Step Time Lambda 29685500 593710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18563e+03 1.20266e+04 3.33703e+01 9.92182e+01 -9.06276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51547e+04 -1.51699e+04 -1.25607e+05 3.17956e+04 -9.38117e+04 Temperature Pressure (bar) Constr. rmsd 3.04141e+02 2.99213e+01 1.99068e-04 DD step 29685999 load imb.: force 17.9% Step Time Lambda 29686000 593720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84910e+03 1.21233e+04 4.28316e+01 7.81830e+01 -9.08359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49176e+04 -1.50530e+04 -1.25713e+05 3.11734e+04 -9.45397e+04 Temperature Pressure (bar) Constr. rmsd 2.98189e+02 -1.41847e+01 1.93601e-04 DD step 29686499 load imb.: force 19.4% Step Time Lambda 29686500 593730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94495e+03 1.22769e+04 2.02489e+01 5.13362e+01 -9.09184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50699e+04 -1.52706e+04 -1.25965e+05 3.15057e+04 -9.44598e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 -3.39885e+01 2.03879e-04 DD step 29686999 load imb.: force 19.5% Step Time Lambda 29687000 593740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07212e+03 1.23919e+04 3.54373e+01 9.61855e+01 -9.16658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48174e+04 -1.52751e+04 -1.26163e+05 3.14832e+04 -9.46795e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 5.25296e+00 2.03089e-04 DD step 29687499 load imb.: force 17.0% Step Time Lambda 29687500 593750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02528e+03 1.23263e+04 3.46568e+01 5.54640e+01 -9.14450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45483e+04 -1.51730e+04 -1.25725e+05 3.13032e+04 -9.44214e+04 Temperature Pressure (bar) Constr. rmsd 2.99430e+02 3.09566e+01 1.98175e-04 DD step 29687999 load imb.: force 18.6% Step Time Lambda 29688000 593760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10723e+03 1.21047e+04 2.65913e+01 5.21010e+01 -9.09202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50371e+04 -1.51306e+04 -1.25797e+05 3.10590e+04 -9.47384e+04 Temperature Pressure (bar) Constr. rmsd 2.97094e+02 -5.02566e+01 1.89453e-04 DD step 29688499 load imb.: force 19.3% Step Time Lambda 29688500 593770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79897e+03 1.20811e+04 2.42905e+01 4.80152e+01 -9.09856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44497e+04 -1.51143e+04 -1.25597e+05 3.17772e+04 -9.38199e+04 Temperature Pressure (bar) Constr. rmsd 3.03964e+02 8.54383e+01 2.04264e-04 DD step 29688999 load imb.: force 18.6% Step Time Lambda 29689000 593780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17145e+03 1.21954e+04 2.78314e+01 4.30440e+01 -9.09534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43561e+04 -1.52112e+04 -1.25083e+05 3.13772e+04 -9.37058e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 3.91564e+01 1.97058e-04 DD step 29689499 load imb.: force 17.3% Step Time Lambda 29689500 593790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06767e+03 1.22852e+04 5.17304e+01 5.36122e+01 -9.09060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49297e+04 -1.52572e+04 -1.25635e+05 3.12733e+04 -9.43613e+04 Temperature Pressure (bar) Constr. rmsd 2.99145e+02 4.16931e+01 1.87183e-04 DD step 29689999 load imb.: force 18.5% Step Time Lambda 29690000 593800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87480e+03 1.22801e+04 5.19220e+01 8.49356e+01 -9.11030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45918e+04 -1.52158e+04 -1.25619e+05 3.16706e+04 -9.39484e+04 Temperature Pressure (bar) Constr. rmsd 3.02945e+02 -9.41038e+00 1.85024e-04 DD step 29690499 load imb.: force 18.8% Step Time Lambda 29690500 593810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89018e+03 1.22326e+04 3.82850e+01 8.27055e+01 -9.08395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47655e+04 -1.52013e+04 -1.25563e+05 3.11916e+04 -9.43711e+04 Temperature Pressure (bar) Constr. rmsd 2.98362e+02 -5.72652e+01 1.87162e-04 DD step 29690999 load imb.: force 17.8% Step Time Lambda 29691000 593820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05215e+03 1.23521e+04 3.79506e+01 7.23887e+01 -9.13719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45313e+04 -1.53337e+04 -1.25722e+05 3.14067e+04 -9.43156e+04 Temperature Pressure (bar) Constr. rmsd 3.00420e+02 -1.29916e+01 1.86735e-04 DD step 29691499 load imb.: force 22.1% Step Time Lambda 29691500 593830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28263e+03 1.24563e+04 4.82831e+01 6.33650e+01 -9.14536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48576e+04 -1.53267e+04 -1.25787e+05 3.10835e+04 -9.47039e+04 Temperature Pressure (bar) Constr. rmsd 2.97329e+02 1.55502e+01 1.95673e-04 DD step 29691999 load imb.: force 16.5% Step Time Lambda 29692000 593840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09935e+03 1.21759e+04 2.51522e+01 7.77976e+01 -9.07704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39852e+04 -1.52457e+04 -1.24623e+05 3.16286e+04 -9.29945e+04 Temperature Pressure (bar) Constr. rmsd 3.02543e+02 2.90517e+01 1.92737e-04 DD step 29692499 load imb.: force 17.8% Step Time Lambda 29692500 593850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96993e+03 1.23372e+04 2.41869e+01 5.73647e+01 -9.13527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44922e+04 -1.53311e+04 -1.25787e+05 3.10185e+04 -9.47688e+04 Temperature Pressure (bar) Constr. rmsd 2.96707e+02 -3.29296e+01 2.00285e-04 DD step 29692999 load imb.: force 20.6% Step Time Lambda 29693000 593860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01966e+03 1.21971e+04 2.28698e+01 5.20045e+01 -9.05240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47916e+04 -1.52581e+04 -1.25282e+05 3.17099e+04 -9.35721e+04 Temperature Pressure (bar) Constr. rmsd 3.03321e+02 8.49240e+01 2.02857e-04 DD step 29693499 load imb.: force 18.4% Step Time Lambda 29693500 593870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10080e+03 1.21767e+04 2.57449e+01 6.27455e+01 -9.14418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46860e+04 -1.51781e+04 -1.25940e+05 3.15955e+04 -9.43444e+04 Temperature Pressure (bar) Constr. rmsd 3.02227e+02 1.03978e+02 2.00775e-04 DD step 29693999 load imb.: force 16.4% Step Time Lambda 29694000 593880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27529e+03 1.24619e+04 2.45568e+01 5.85021e+01 -9.14042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43718e+04 -1.53066e+04 -1.25262e+05 3.15633e+04 -9.36992e+04 Temperature Pressure (bar) Constr. rmsd 3.01918e+02 2.97722e+01 1.95059e-04 DD step 29694499 load imb.: force 17.1% Step Time Lambda 29694500 593890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23031e+03 1.23993e+04 2.89736e+01 5.16534e+01 -9.16860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47190e+04 -1.52769e+04 -1.25972e+05 3.13281e+04 -9.46436e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 -1.45441e+02 1.92657e-04 DD step 29694999 load imb.: force 17.8% Step Time Lambda 29695000 593900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09519e+03 1.25096e+04 3.67743e+01 5.31187e+01 -9.13739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52111e+04 -1.53415e+04 -1.26232e+05 3.12068e+04 -9.50251e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 -3.03281e+01 1.95690e-04 DD step 29695499 load imb.: force 20.5% Step Time Lambda 29695500 593910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03618e+03 1.23688e+04 2.67662e+01 6.20526e+01 -9.13477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43600e+04 -1.52495e+04 -1.25463e+05 3.06894e+04 -9.47740e+04 Temperature Pressure (bar) Constr. rmsd 2.93559e+02 1.00543e+01 1.93721e-04 DD step 29695999 load imb.: force 21.2% Step Time Lambda 29696000 593920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02857e+03 1.23259e+04 2.35920e+01 5.11070e+01 -9.10554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49913e+04 -1.52330e+04 -1.25850e+05 3.16533e+04 -9.41972e+04 Temperature Pressure (bar) Constr. rmsd 3.02779e+02 -8.55737e+01 1.87367e-04 DD step 29696499 load imb.: force 19.4% Step Time Lambda 29696500 593930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09531e+03 1.23525e+04 2.29776e+01 6.72538e+01 -9.14475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46658e+04 -1.53045e+04 -1.25880e+05 3.14528e+04 -9.44269e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 -7.67208e+01 2.02576e-04 DD step 29696999 load imb.: force 19.9% Step Time Lambda 29697000 593940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00573e+03 1.20776e+04 3.53887e+01 5.70264e+01 -9.12706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47418e+04 -1.51685e+04 -1.26005e+05 3.16156e+04 -9.43895e+04 Temperature Pressure (bar) Constr. rmsd 3.02419e+02 4.22699e+01 1.92689e-04 DD step 29697499 load imb.: force 18.1% Step Time Lambda 29697500 593950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01067e+03 1.22222e+04 2.58644e+01 6.87306e+01 -9.11157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52651e+04 -1.53820e+04 -1.26435e+05 3.17680e+04 -9.46673e+04 Temperature Pressure (bar) Constr. rmsd 3.03876e+02 3.67080e+00 1.95669e-04 DD step 29697999 load imb.: force 17.7% Step Time Lambda 29698000 593960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27176e+03 1.22116e+04 2.91727e+01 5.77022e+01 -9.16962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49376e+04 -1.54427e+04 -1.26506e+05 3.15485e+04 -9.49576e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 -1.67582e+01 1.92118e-04 DD step 29698499 load imb.: force 20.1% Step Time Lambda 29698500 593970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12934e+03 1.21526e+04 4.07240e+01 6.98037e+01 -9.12024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44582e+04 -1.54900e+04 -1.25758e+05 3.12788e+04 -9.44792e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 -7.86502e+01 1.93168e-04 DD step 29698999 load imb.: force 17.1% Step Time Lambda 29699000 593980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06139e+03 1.24301e+04 2.33247e+01 5.56330e+01 -9.09505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54255e+04 -1.55302e+04 -1.26336e+05 3.12438e+04 -9.50919e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 -3.46479e+00 1.99296e-04 DD step 29699499 load imb.: force 17.7% Step Time Lambda 29699500 593990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07402e+03 1.23801e+04 3.00242e+01 8.36112e+01 -9.11218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49565e+04 -1.52300e+04 -1.25740e+05 3.10397e+04 -9.47007e+04 Temperature Pressure (bar) Constr. rmsd 2.96910e+02 4.81272e+00 1.84094e-04 DD step 29699999 load imb.: force 18.7% Step Time Lambda 29700000 594000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03586e+03 1.21796e+04 1.98087e+01 5.39645e+01 -9.11365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50722e+04 -1.52879e+04 -1.26207e+05 3.10204e+04 -9.51871e+04 Temperature Pressure (bar) Constr. rmsd 2.96725e+02 1.17306e+02 1.93540e-04 DD step 29700499 load imb.: force 16.2% Step Time Lambda 29700500 594010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18655e+03 1.23192e+04 2.31354e+01 6.10042e+01 -9.09161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51136e+04 -1.54211e+04 -1.25861e+05 3.14199e+04 -9.44410e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 2.80875e+01 1.98851e-04 DD step 29700999 load imb.: force 16.4% Step Time Lambda 29701000 594020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08949e+03 1.21436e+04 3.27944e+01 7.81613e+01 -9.12283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46666e+04 -1.52302e+04 -1.25781e+05 3.11068e+04 -9.46742e+04 Temperature Pressure (bar) Constr. rmsd 2.97551e+02 -6.02542e+01 1.89694e-04 DD step 29701499 load imb.: force 18.2% Step Time Lambda 29701500 594030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96188e+03 1.21391e+04 2.05108e+01 4.76355e+01 -9.13528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52016e+04 -1.51586e+04 -1.26544e+05 3.13540e+04 -9.51898e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 -6.10352e+01 1.95833e-04 DD step 29701999 load imb.: force 17.8% Step Time Lambda 29702000 594040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05633e+03 1.23270e+04 5.46678e+01 6.51473e+01 -9.13278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48821e+04 -1.52849e+04 -1.25992e+05 3.17100e+04 -9.42816e+04 Temperature Pressure (bar) Constr. rmsd 3.03322e+02 5.37106e+01 1.97932e-04 DD step 29702499 load imb.: force 19.0% Step Time Lambda 29702500 594050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15295e+03 1.24652e+04 3.01288e+01 7.31593e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52587e+04 -1.54053e+04 -1.25976e+05 3.12889e+04 -9.46867e+04 Temperature Pressure (bar) Constr. rmsd 2.99293e+02 -5.90053e+01 1.90205e-04 DD step 29702999 load imb.: force 19.9% Step Time Lambda 29703000 594060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03847e+03 1.22196e+04 3.17755e+01 6.18112e+01 -9.12821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47959e+04 -1.51633e+04 -1.25890e+05 3.09339e+04 -9.49557e+04 Temperature Pressure (bar) Constr. rmsd 2.95898e+02 -8.63345e-01 1.89821e-04 DD step 29703499 load imb.: force 23.3% Step Time Lambda 29703500 594070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07392e+03 1.22487e+04 3.28848e+01 5.66945e+01 -9.13289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51703e+04 -1.52802e+04 -1.26367e+05 3.11349e+04 -9.52323e+04 Temperature Pressure (bar) Constr. rmsd 2.97820e+02 4.13572e+01 1.94085e-04 DD step 29703999 load imb.: force 17.6% Step Time Lambda 29704000 594080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14522e+03 1.25894e+04 3.19529e+01 9.33699e+01 -9.11032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52845e+04 -1.54884e+04 -1.26016e+05 3.14307e+04 -9.45854e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 -4.39342e+01 2.08365e-04 DD step 29704499 load imb.: force 18.3% Step Time Lambda 29704500 594090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89899e+03 1.23418e+04 2.45244e+01 5.73324e+01 -9.14016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50364e+04 -1.52428e+04 -1.26358e+05 3.13948e+04 -9.49633e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 -3.26664e+01 1.94899e-04 DD step 29704999 load imb.: force 16.8% Step Time Lambda 29705000 594100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98048e+03 1.23814e+04 3.54076e+01 6.04210e+01 -9.10471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41505e+04 -1.53008e+04 -1.25041e+05 3.15377e+04 -9.35030e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 -4.76217e+01 1.96967e-04 DD step 29705499 load imb.: force 16.4% Step Time Lambda 29705500 594110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14196e+03 1.22675e+04 5.04752e+01 7.84326e+01 -9.17558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46236e+04 -1.53653e+04 -1.26206e+05 3.15159e+04 -9.46903e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 -1.37132e+01 1.99663e-04 DD step 29705999 load imb.: force 17.1% Step Time Lambda 29706000 594120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06867e+03 1.23807e+04 2.70589e+01 5.34046e+01 -9.04754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46574e+04 -1.52808e+04 -1.24884e+05 3.11575e+04 -9.37262e+04 Temperature Pressure (bar) Constr. rmsd 2.98037e+02 -5.15934e+01 2.00813e-04 DD step 29706499 load imb.: force 18.9% Step Time Lambda 29706500 594130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93707e+03 1.22575e+04 2.04871e+01 6.13842e+01 -9.12504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45179e+04 -1.52469e+04 -1.25739e+05 3.16020e+04 -9.41368e+04 Temperature Pressure (bar) Constr. rmsd 3.02288e+02 -6.23814e+00 1.97190e-04 DD step 29706999 load imb.: force 19.7% Step Time Lambda 29707000 594140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07676e+03 1.22339e+04 3.28516e+01 6.64107e+01 -9.12273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49028e+04 -1.53919e+04 -1.26112e+05 3.15068e+04 -9.46053e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 -5.03027e+01 1.89095e-04 DD step 29707499 load imb.: force 18.9% Step Time Lambda 29707500 594150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18907e+03 1.23358e+04 2.80009e+01 5.62518e+01 -9.14856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51269e+04 -1.53858e+04 -1.26389e+05 3.14763e+04 -9.49129e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 4.78414e+01 1.91330e-04 DD step 29707999 load imb.: force 16.6% Step Time Lambda 29708000 594160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88082e+03 1.22277e+04 1.91337e+01 7.75585e+01 -9.06167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47492e+04 -1.52558e+04 -1.25417e+05 3.11338e+04 -9.42828e+04 Temperature Pressure (bar) Constr. rmsd 2.97810e+02 2.95833e+01 1.96752e-04 DD step 29708499 load imb.: force 19.1% Step Time Lambda 29708500 594170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24804e+03 1.22784e+04 3.09818e+01 8.12538e+01 -9.15375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47027e+04 -1.54111e+04 -1.26013e+05 3.15051e+04 -9.45076e+04 Temperature Pressure (bar) Constr. rmsd 3.01361e+02 -1.28924e+02 2.01905e-04 DD step 29708999 load imb.: force 19.5% Step Time Lambda 29709000 594180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95717e+03 1.21957e+04 3.01058e+01 6.44125e+01 -9.12917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42843e+04 -1.52718e+04 -1.25600e+05 3.12918e+04 -9.43086e+04 Temperature Pressure (bar) Constr. rmsd 2.99322e+02 5.44855e+01 1.84093e-04 DD step 29709499 load imb.: force 22.3% Step Time Lambda 29709500 594190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26845e+03 1.23636e+04 2.26687e+01 6.60208e+01 -9.10503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51092e+04 -1.53442e+04 -1.25783e+05 3.09488e+04 -9.48341e+04 Temperature Pressure (bar) Constr. rmsd 2.96041e+02 1.84822e+00 1.93880e-04 DD step 29709999 load imb.: force 21.1% Step Time Lambda 29710000 594200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20466e+03 1.22639e+04 3.05526e+01 6.96905e+01 -9.13444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47842e+04 -1.52906e+04 -1.25850e+05 3.13572e+04 -9.44931e+04 Temperature Pressure (bar) Constr. rmsd 2.99947e+02 -5.53010e+01 1.88585e-04 DD step 29710499 load imb.: force 17.1% Step Time Lambda 29710500 594210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04999e+03 1.25769e+04 2.28591e+01 7.45530e+01 -9.11192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53780e+04 -1.54061e+04 -1.26179e+05 3.12509e+04 -9.49281e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 5.61083e+01 1.98110e-04 DD step 29710999 load imb.: force 16.7% Step Time Lambda 29711000 594220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11352e+03 1.23069e+04 3.54565e+01 5.37278e+01 -9.12262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53357e+04 -1.53503e+04 -1.26403e+05 3.08578e+04 -9.55448e+04 Temperature Pressure (bar) Constr. rmsd 2.95170e+02 -3.30018e+01 1.97770e-04 DD step 29711499 load imb.: force 17.9% Step Time Lambda 29711500 594230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25327e+03 1.21880e+04 2.21904e+01 8.53849e+01 -9.09547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45061e+04 -1.53342e+04 -1.25246e+05 3.12644e+04 -9.39817e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 2.92404e+01 1.97380e-04 DD step 29711999 load imb.: force 17.1% Step Time Lambda 29712000 594240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20819e+03 1.23780e+04 4.05061e+01 5.99172e+01 -9.10083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45674e+04 -1.54339e+04 -1.25323e+05 3.15463e+04 -9.37767e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 1.45802e+02 2.09299e-04 DD step 29712499 load imb.: force 17.3% Step Time Lambda 29712500 594250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08487e+03 1.20556e+04 2.71617e+01 5.44023e+01 -9.11084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46761e+04 -1.51369e+04 -1.25699e+05 3.11302e+04 -9.45691e+04 Temperature Pressure (bar) Constr. rmsd 2.97776e+02 6.57002e+01 1.87738e-04 DD step 29712999 load imb.: force 18.3% Step Time Lambda 29713000 594260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25654e+03 1.22353e+04 2.73461e+01 5.47270e+01 -9.12965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43596e+04 -1.52668e+04 -1.25349e+05 3.10888e+04 -9.42601e+04 Temperature Pressure (bar) Constr. rmsd 2.97379e+02 -6.09381e+01 1.97565e-04 DD step 29713499 load imb.: force 18.6% Step Time Lambda 29713500 594270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16694e+03 1.22894e+04 2.24617e+01 6.96412e+01 -9.11521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51968e+04 -1.53757e+04 -1.26176e+05 3.13120e+04 -9.48642e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 -7.79700e+01 2.03427e-04 DD step 29713999 load imb.: force 19.7% Step Time Lambda 29714000 594280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14706e+03 1.22988e+04 5.06035e+01 6.21808e+01 -9.14138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49786e+04 -1.55105e+04 -1.26344e+05 3.10882e+04 -9.52560e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 -1.03345e+02 2.01786e-04 DD step 29714499 load imb.: force 17.9% Step Time Lambda 29714500 594290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98740e+03 1.23415e+04 3.12991e+01 5.74836e+01 -9.12118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50888e+04 -1.54461e+04 -1.26329e+05 3.13546e+04 -9.49743e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 1.54784e+01 2.05708e-04 DD step 29714999 load imb.: force 22.6% Step Time Lambda 29715000 594300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12386e+03 1.24501e+04 2.28056e+01 7.10902e+01 -9.12845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54247e+04 -1.54541e+04 -1.26495e+05 3.17493e+04 -9.47462e+04 Temperature Pressure (bar) Constr. rmsd 3.03697e+02 7.62948e+01 1.99809e-04 DD step 29715499 load imb.: force 21.7% Step Time Lambda 29715500 594310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94606e+03 1.24879e+04 4.61387e+01 5.71278e+01 -9.07976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47841e+04 -1.54026e+04 -1.25447e+05 3.15257e+04 -9.39213e+04 Temperature Pressure (bar) Constr. rmsd 3.01559e+02 -6.98932e+01 2.06078e-04 DD step 29715999 load imb.: force 19.1% Step Time Lambda 29716000 594320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97320e+03 1.20942e+04 2.27613e+01 6.21139e+01 -9.16918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41793e+04 -1.52963e+04 -1.26015e+05 3.15459e+04 -9.44692e+04 Temperature Pressure (bar) Constr. rmsd 3.01752e+02 4.33804e+01 2.03081e-04 DD step 29716499 load imb.: force 18.6% Step Time Lambda 29716500 594330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11727e+03 1.21483e+04 3.17614e+01 7.26977e+01 -9.11029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39715e+04 -1.51805e+04 -1.24885e+05 3.14077e+04 -9.34772e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 -3.59130e+01 1.86745e-04 DD step 29716999 load imb.: force 18.7% Step Time Lambda 29717000 594340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87967e+03 1.24026e+04 3.96273e+01 5.72438e+01 -9.13949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43014e+04 -1.53166e+04 -1.25634e+05 3.13174e+04 -9.43164e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 5.40913e+01 2.10295e-04 DD step 29717499 load imb.: force 21.0% Step Time Lambda 29717500 594350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96862e+03 1.20974e+04 2.16138e+01 4.69437e+01 -9.09884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42135e+04 -1.51645e+04 -1.25232e+05 3.11855e+04 -9.40464e+04 Temperature Pressure (bar) Constr. rmsd 2.98304e+02 1.95923e+01 2.03423e-04 DD step 29717999 load imb.: force 17.9% Step Time Lambda 29718000 594360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13775e+03 1.22017e+04 2.59273e+01 5.68618e+01 -9.08407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53341e+04 -1.53512e+04 -1.26104e+05 3.13966e+04 -9.47072e+04 Temperature Pressure (bar) Constr. rmsd 3.00324e+02 7.88378e+01 2.05013e-04 DD step 29718499 load imb.: force 20.0% Step Time Lambda 29718500 594370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21392e+03 1.22553e+04 2.88946e+01 7.50365e+01 -9.10066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52200e+04 -1.53191e+04 -1.25973e+05 3.11842e+04 -9.47885e+04 Temperature Pressure (bar) Constr. rmsd 2.98292e+02 6.43889e+01 1.81339e-04 DD step 29718999 load imb.: force 17.7% Step Time Lambda 29719000 594380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16580e+03 1.25745e+04 2.40840e+01 5.43990e+01 -9.10604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49920e+04 -1.55044e+04 -1.25738e+05 3.16751e+04 -9.40629e+04 Temperature Pressure (bar) Constr. rmsd 3.02987e+02 -5.91697e+01 2.01120e-04 DD step 29719499 load imb.: force 20.1% Step Time Lambda 29719500 594390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16413e+03 1.24055e+04 2.98274e+01 4.96313e+01 -9.09694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52905e+04 -1.53438e+04 -1.25955e+05 3.12511e+04 -9.47035e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 -5.11981e+00 2.00753e-04 DD step 29719999 load imb.: force 21.1% Step Time Lambda 29720000 594400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27223e+03 1.23190e+04 2.33307e+01 6.07786e+01 -9.12820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53614e+04 -1.54562e+04 -1.26424e+05 3.17484e+04 -9.46758e+04 Temperature Pressure (bar) Constr. rmsd 3.03688e+02 2.11900e+01 1.94496e-04 DD step 29720499 load imb.: force 19.6% Step Time Lambda 29720500 594410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07561e+03 1.22098e+04 2.53051e+01 4.86145e+01 -9.05030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50431e+04 -1.51387e+04 -1.25325e+05 3.10704e+04 -9.42550e+04 Temperature Pressure (bar) Constr. rmsd 2.97203e+02 -7.98419e+01 2.09305e-04 DD step 29720999 load imb.: force 19.6% Step Time Lambda 29721000 594420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17121e+03 1.25717e+04 3.16943e+01 6.42439e+01 -9.11148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51913e+04 -1.54305e+04 -1.25898e+05 3.12415e+04 -9.46563e+04 Temperature Pressure (bar) Constr. rmsd 2.98840e+02 -3.48579e+01 2.02692e-04 DD step 29721499 load imb.: force 19.5% Step Time Lambda 29721500 594430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05519e+03 1.23602e+04 2.38141e+01 6.17831e+01 -9.16869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50285e+04 -1.52485e+04 -1.26463e+05 3.13394e+04 -9.51237e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 -1.40912e+01 1.89096e-04 DD step 29721999 load imb.: force 19.8% Step Time Lambda 29722000 594440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93116e+03 1.22226e+04 3.70731e+01 7.87330e+01 -9.05863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45412e+04 -1.50822e+04 -1.24940e+05 3.13418e+04 -9.35983e+04 Temperature Pressure (bar) Constr. rmsd 2.99800e+02 -4.35576e+01 1.95275e-04 DD step 29722499 load imb.: force 18.1% Step Time Lambda 29722500 594450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15486e+03 1.25876e+04 2.00304e+01 5.83022e+01 -9.06742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57006e+04 -1.53990e+04 -1.25953e+05 3.13942e+04 -9.45587e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 -7.53319e+01 1.96840e-04 DD step 29722999 load imb.: force 17.6% Step Time Lambda 29723000 594460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02992e+03 1.21954e+04 3.28003e+01 5.77950e+01 -9.08909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43960e+04 -1.51717e+04 -1.25143e+05 3.15148e+04 -9.36281e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 -4.11157e+01 1.94462e-04 DD step 29723499 load imb.: force 19.2% Step Time Lambda 29723500 594470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88752e+03 1.20328e+04 2.22841e+01 5.86493e+01 -9.09458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40572e+04 -1.51758e+04 -1.25177e+05 3.12773e+04 -9.39001e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 2.14857e+01 1.88854e-04 DD step 29723999 load imb.: force 17.6% Step Time Lambda 29724000 594480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12527e+03 1.21653e+04 3.23034e+01 4.26913e+01 -9.09618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45193e+04 -1.53746e+04 -1.25490e+05 3.16297e+04 -9.38604e+04 Temperature Pressure (bar) Constr. rmsd 3.02553e+02 -1.54582e+01 1.95053e-04 DD step 29724499 load imb.: force 18.0% Step Time Lambda 29724500 594490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06425e+03 1.22979e+04 3.92076e+01 6.49103e+01 -9.17013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44992e+04 -1.52389e+04 -1.25973e+05 3.17333e+04 -9.42398e+04 Temperature Pressure (bar) Constr. rmsd 3.03545e+02 3.74235e+01 1.97372e-04 DD step 29724999 load imb.: force 20.5% Step Time Lambda 29725000 594500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06578e+03 1.24022e+04 1.98186e+01 5.09619e+01 -9.11082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50157e+04 -1.53561e+04 -1.25941e+05 3.14044e+04 -9.45368e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 -5.63718e+01 2.06380e-04 DD step 29725499 load imb.: force 18.9% Step Time Lambda 29725500 594510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04566e+03 1.23606e+04 2.00796e+01 4.48104e+01 -9.07168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49347e+04 -1.52954e+04 -1.25476e+05 3.14111e+04 -9.40645e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 -2.52050e+01 2.05248e-04 DD step 29725999 load imb.: force 19.9% Step Time Lambda 29726000 594520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08551e+03 1.23432e+04 3.96755e+01 5.64471e+01 -9.09320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49699e+04 -1.54057e+04 -1.25783e+05 3.11684e+04 -9.46144e+04 Temperature Pressure (bar) Constr. rmsd 2.98141e+02 5.88002e+01 1.87728e-04 DD step 29726499 load imb.: force 18.3% Step Time Lambda 29726500 594530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03257e+03 1.24171e+04 4.70521e+01 6.10178e+01 -9.14071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49433e+04 -1.50866e+04 -1.25879e+05 3.12565e+04 -9.46228e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 6.03477e+01 1.88377e-04 DD step 29726999 load imb.: force 17.5% Step Time Lambda 29727000 594540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14728e+03 1.23850e+04 4.50083e+01 6.28991e+01 -9.09129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51422e+04 -1.54494e+04 -1.25864e+05 3.14239e+04 -9.44405e+04 Temperature Pressure (bar) Constr. rmsd 3.00585e+02 6.95486e+01 1.99513e-04 DD step 29727499 load imb.: force 19.8% Step Time Lambda 29727500 594550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07563e+03 1.20912e+04 2.57912e+01 6.58708e+01 -9.10651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46122e+04 -1.51828e+04 -1.25602e+05 3.12388e+04 -9.43628e+04 Temperature Pressure (bar) Constr. rmsd 2.98815e+02 6.60743e+01 1.90183e-04 DD step 29727999 load imb.: force 23.5% Step Time Lambda 29728000 594560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03460e+03 1.22009e+04 3.80831e+01 8.51587e+01 -9.14692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49635e+04 -1.52575e+04 -1.26331e+05 3.16618e+04 -9.46697e+04 Temperature Pressure (bar) Constr. rmsd 3.02861e+02 4.45816e+01 1.82861e-04 DD step 29728499 load imb.: force 22.0% Step Time Lambda 29728500 594570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15688e+03 1.25403e+04 2.96557e+01 5.44456e+01 -9.11330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52045e+04 -1.53662e+04 -1.25922e+05 3.12218e+04 -9.47006e+04 Temperature Pressure (bar) Constr. rmsd 2.98652e+02 4.88390e+01 1.97200e-04 DD step 29728999 load imb.: force 20.6% Step Time Lambda 29729000 594580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09851e+03 1.23647e+04 4.18557e+01 5.10407e+01 -9.12558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47250e+04 -1.51633e+04 -1.25588e+05 3.11617e+04 -9.44263e+04 Temperature Pressure (bar) Constr. rmsd 2.98077e+02 -1.95281e+01 1.93849e-04 DD step 29729499 load imb.: force 17.8% Step Time Lambda 29729500 594590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93301e+03 1.20149e+04 3.36634e+01 6.31066e+01 -9.12521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42080e+04 -1.52543e+04 -1.25670e+05 3.11934e+04 -9.44763e+04 Temperature Pressure (bar) Constr. rmsd 2.98380e+02 -9.75252e+01 1.93615e-04 DD step 29729999 load imb.: force 18.9% Step Time Lambda 29730000 594600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93478e+03 1.21383e+04 4.18075e+01 5.87743e+01 -9.11277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44263e+04 -1.52674e+04 -1.25648e+05 3.11958e+04 -9.44520e+04 Temperature Pressure (bar) Constr. rmsd 2.98403e+02 -5.71777e+01 1.89542e-04 DD step 29730499 load imb.: force 16.9% Step Time Lambda 29730500 594610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95613e+03 1.22775e+04 3.34564e+01 6.45933e+01 -9.11332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51401e+04 -1.53183e+04 -1.26260e+05 3.14052e+04 -9.48548e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 2.86913e+01 1.98638e-04 DD step 29730999 load imb.: force 18.3% Step Time Lambda 29731000 594620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02450e+03 1.22987e+04 3.65787e+01 7.56233e+01 -9.08504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52613e+04 -1.52864e+04 -1.25963e+05 3.13321e+04 -9.46306e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 6.00648e+01 1.93013e-04 DD step 29731499 load imb.: force 18.6% Step Time Lambda 29731500 594630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01794e+03 1.21350e+04 2.34228e+01 8.76415e+01 -9.12428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51181e+04 -1.52246e+04 -1.26321e+05 3.12416e+04 -9.50798e+04 Temperature Pressure (bar) Constr. rmsd 2.98841e+02 4.26397e+01 1.96434e-04 DD step 29731999 load imb.: force 19.3% Step Time Lambda 29732000 594640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87501e+03 1.21068e+04 3.62594e+01 8.13818e+01 -9.16866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38925e+04 -1.49979e+04 -1.25478e+05 3.10939e+04 -9.43836e+04 Temperature Pressure (bar) Constr. rmsd 2.97428e+02 -1.16488e+02 2.01462e-04 DD step 29732499 load imb.: force 18.0% Step Time Lambda 29732500 594650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13385e+03 1.21779e+04 4.32381e+01 3.68102e+01 -9.12001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43263e+04 -1.52350e+04 -1.25370e+05 3.15835e+04 -9.37861e+04 Temperature Pressure (bar) Constr. rmsd 3.02111e+02 -9.02133e+01 2.04322e-04 DD step 29732999 load imb.: force 18.3% Step Time Lambda 29733000 594660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95488e+03 1.20500e+04 3.80969e+01 6.52223e+01 -9.10659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42094e+04 -1.51753e+04 -1.25342e+05 3.11555e+04 -9.41869e+04 Temperature Pressure (bar) Constr. rmsd 2.98017e+02 -5.42055e+01 2.03990e-04 DD step 29733499 load imb.: force 16.4% Step Time Lambda 29733500 594670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17535e+03 1.22402e+04 2.45673e+01 6.63676e+01 -9.14323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44688e+04 -1.52246e+04 -1.25619e+05 3.15638e+04 -9.40554e+04 Temperature Pressure (bar) Constr. rmsd 3.01923e+02 -3.43758e+01 2.05037e-04 DD step 29733999 load imb.: force 20.0% Step Time Lambda 29734000 594680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05010e+03 1.21666e+04 3.58325e+01 7.03933e+01 -9.10669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45792e+04 -1.50943e+04 -1.25418e+05 3.13120e+04 -9.41056e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 6.38195e+01 1.95529e-04 DD step 29734499 load imb.: force 23.0% Step Time Lambda 29734500 594690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97552e+03 1.21037e+04 3.30367e+01 7.03739e+01 -9.05819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47344e+04 -1.51949e+04 -1.25329e+05 3.19490e+04 -9.33795e+04 Temperature Pressure (bar) Constr. rmsd 3.05608e+02 -5.82163e+01 2.04653e-04 DD step 29734999 load imb.: force 18.7% Step Time Lambda 29735000 594700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93453e+03 1.22456e+04 3.63224e+01 6.14579e+01 -9.13517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54647e+04 -1.52554e+04 -1.26794e+05 3.14177e+04 -9.53762e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 1.70701e+02 1.90977e-04 DD step 29735499 load imb.: force 18.2% Step Time Lambda 29735500 594710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01107e+03 1.23222e+04 3.07790e+01 5.64317e+01 -9.08952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45663e+04 -1.52147e+04 -1.25256e+05 3.09353e+04 -9.43205e+04 Temperature Pressure (bar) Constr. rmsd 2.95911e+02 -4.60528e+01 1.97249e-04 DD step 29735999 load imb.: force 17.8% Step Time Lambda 29736000 594720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01696e+03 1.22193e+04 3.95818e+01 5.95043e+01 -9.12677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48214e+04 -1.51983e+04 -1.25952e+05 3.17135e+04 -9.42386e+04 Temperature Pressure (bar) Constr. rmsd 3.03355e+02 -2.54371e+01 1.90302e-04 DD step 29736499 load imb.: force 19.0% Step Time Lambda 29736500 594730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06187e+03 1.23640e+04 2.97735e+01 6.47738e+01 -9.10174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51804e+04 -1.52841e+04 -1.25962e+05 3.13842e+04 -9.45774e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 2.43773e+01 2.01395e-04 DD step 29736999 load imb.: force 15.9% Step Time Lambda 29737000 594740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15461e+03 1.22573e+04 2.70952e+01 7.66185e+01 -9.12036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45530e+04 -1.51765e+04 -1.25418e+05 3.12305e+04 -9.41870e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 -4.12969e+01 1.90687e-04 DD step 29737499 load imb.: force 19.6% Step Time Lambda 29737500 594750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28294e+03 1.22237e+04 3.93597e+01 7.41250e+01 -9.10492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46891e+04 -1.51957e+04 -1.25314e+05 3.13183e+04 -9.39956e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 1.42097e+02 1.92325e-04 DD step 29737999 load imb.: force 18.5% Step Time Lambda 29738000 594760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12268e+03 1.23773e+04 4.15908e+01 7.00739e+01 -9.10135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52351e+04 -1.53280e+04 -1.25965e+05 3.14838e+04 -9.44812e+04 Temperature Pressure (bar) Constr. rmsd 3.01158e+02 3.03406e+00 1.96005e-04 DD step 29738499 load imb.: force 20.3% Step Time Lambda 29738500 594770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24116e+03 1.22176e+04 2.84166e+01 8.31638e+01 -9.09627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.52459e+04 -1.25361e+05 3.16816e+04 -9.36798e+04 Temperature Pressure (bar) Constr. rmsd 3.03050e+02 -4.44407e+01 1.96203e-04 DD step 29738999 load imb.: force 19.1% Step Time Lambda 29739000 594780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15382e+03 1.24079e+04 2.48102e+01 5.26488e+01 -9.11151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48519e+04 -1.52423e+04 -1.25570e+05 3.16122e+04 -9.39580e+04 Temperature Pressure (bar) Constr. rmsd 3.02386e+02 8.37064e+01 2.00400e-04 DD step 29739499 load imb.: force 19.3% Step Time Lambda 29739500 594790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05329e+03 1.23142e+04 2.46460e+01 5.20080e+01 -9.05064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54918e+04 -1.53216e+04 -1.25876e+05 3.15953e+04 -9.42804e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 6.57421e+01 1.92882e-04 DD step 29739999 load imb.: force 20.3% Step Time Lambda 29740000 594800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96214e+03 1.24185e+04 2.81336e+01 7.00720e+01 -9.12212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45439e+04 -1.52995e+04 -1.25586e+05 3.10511e+04 -9.45346e+04 Temperature Pressure (bar) Constr. rmsd 2.97019e+02 4.40100e+01 1.97730e-04 DD step 29740499 load imb.: force 19.9% Step Time Lambda 29740500 594810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13437e+03 1.21137e+04 3.33319e+01 6.66472e+01 -9.09358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46049e+04 -1.52234e+04 -1.25416e+05 3.17336e+04 -9.36823e+04 Temperature Pressure (bar) Constr. rmsd 3.03547e+02 -4.13410e+00 1.94912e-04 DD step 29740999 load imb.: force 17.5% Step Time Lambda 29741000 594820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12404e+03 1.23826e+04 1.89164e+01 7.09871e+01 -9.14037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46247e+04 -1.53510e+04 -1.25783e+05 3.13960e+04 -9.43870e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 -5.02032e+01 1.90561e-04 DD step 29741499 load imb.: force 19.6% Step Time Lambda 29741500 594830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03712e+03 1.21926e+04 3.21962e+01 3.44763e+01 -9.08178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46158e+04 -1.52340e+04 -1.25371e+05 3.16616e+04 -9.37097e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 -2.77755e+01 1.91914e-04 DD step 29741999 load imb.: force 18.4% Step Time Lambda 29742000 594840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05051e+03 1.23413e+04 2.95736e+01 7.04591e+01 -9.10084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53910e+04 -1.53335e+04 -1.26241e+05 3.13053e+04 -9.49357e+04 Temperature Pressure (bar) Constr. rmsd 2.99450e+02 4.84173e+01 1.87699e-04 DD step 29742499 load imb.: force 18.2% Step Time Lambda 29742500 594850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11897e+03 1.24496e+04 2.95437e+01 8.15373e+01 -9.12540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48768e+04 -1.52285e+04 -1.25680e+05 3.14159e+04 -9.42638e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 -3.48939e+01 1.92822e-04 DD step 29742999 load imb.: force 19.2% Step Time Lambda 29743000 594860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09753e+03 1.24209e+04 2.05409e+01 5.46378e+01 -9.04656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46309e+04 -1.54159e+04 -1.24919e+05 3.12978e+04 -9.36210e+04 Temperature Pressure (bar) Constr. rmsd 2.99379e+02 6.32361e+01 1.93579e-04 DD step 29743499 load imb.: force 18.8% Step Time Lambda 29743500 594870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91156e+03 1.22989e+04 2.17130e+01 3.93352e+01 -9.11806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48403e+04 -1.51675e+04 -1.25917e+05 3.10593e+04 -9.48576e+04 Temperature Pressure (bar) Constr. rmsd 2.97098e+02 -1.94062e+01 1.96080e-04 DD step 29743999 load imb.: force 21.0% Step Time Lambda 29744000 594880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95935e+03 1.21424e+04 3.21550e+01 5.63584e+01 -9.08031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54567e+04 -1.52839e+04 -1.26353e+05 3.13041e+04 -9.50493e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 3.67628e+01 2.01478e-04 DD step 29744499 load imb.: force 17.2% Step Time Lambda 29744500 594890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96855e+03 1.22163e+04 3.64845e+01 5.72806e+01 -9.08918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48765e+04 -1.52929e+04 -1.25783e+05 3.15819e+04 -9.42006e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 -9.52700e+01 1.97141e-04 DD step 29744999 load imb.: force 19.2% Step Time Lambda 29745000 594900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83065e+03 1.20483e+04 2.34638e+01 5.12657e+01 -9.11035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41885e+04 -1.51570e+04 -1.25495e+05 3.14965e+04 -9.39988e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 -7.60297e+01 1.98429e-04 DD step 29745499 load imb.: force 17.4% Step Time Lambda 29745500 594910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95663e+03 1.23956e+04 3.82174e+01 5.71448e+01 -9.11224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55556e+04 -1.53750e+04 -1.26605e+05 3.13110e+04 -9.52943e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 -2.78194e+00 1.91529e-04 DD step 29745999 load imb.: force 18.2% Step Time Lambda 29746000 594920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17233e+03 1.21850e+04 3.50910e+01 5.64020e+01 -9.11214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50813e+04 -1.52671e+04 -1.26021e+05 3.07413e+04 -9.52796e+04 Temperature Pressure (bar) Constr. rmsd 2.94056e+02 3.71635e+01 2.01321e-04 DD step 29746499 load imb.: force 18.6% Step Time Lambda 29746500 594930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04555e+03 1.22071e+04 3.36070e+01 5.36817e+01 -9.09334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49968e+04 -1.51976e+04 -1.25788e+05 3.15687e+04 -9.42192e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 2.01233e+01 1.91080e-04 DD step 29746999 load imb.: force 18.5% Step Time Lambda 29747000 594940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22347e+03 1.22675e+04 4.17882e+01 5.32176e+01 -9.13294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43531e+04 -1.52122e+04 -1.25309e+05 3.13556e+04 -9.39532e+04 Temperature Pressure (bar) Constr. rmsd 2.99932e+02 -6.28314e+01 1.84191e-04 DD step 29747499 load imb.: force 17.7% Step Time Lambda 29747500 594950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21004e+03 1.22950e+04 3.75864e+01 6.60488e+01 -9.08992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40687e+04 -1.51166e+04 -1.24476e+05 3.17064e+04 -9.27694e+04 Temperature Pressure (bar) Constr. rmsd 3.03287e+02 7.60222e+01 2.03295e-04 DD step 29747999 load imb.: force 21.3% Step Time Lambda 29748000 594960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01227e+03 1.21022e+04 3.51265e+01 6.50515e+01 -9.09416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47925e+04 -1.50799e+04 -1.25599e+05 3.19422e+04 -9.36571e+04 Temperature Pressure (bar) Constr. rmsd 3.05543e+02 9.42888e+01 1.94874e-04 DD step 29748499 load imb.: force 19.7% Step Time Lambda 29748500 594970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03307e+03 1.21950e+04 2.91024e+01 7.41407e+01 -9.13812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42556e+04 -1.52036e+04 -1.25509e+05 3.12369e+04 -9.42723e+04 Temperature Pressure (bar) Constr. rmsd 2.98796e+02 7.56482e+00 1.93653e-04 DD step 29748999 load imb.: force 18.9% Step Time Lambda 29749000 594980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17054e+03 1.21692e+04 2.15461e+01 6.81089e+01 -9.19389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42064e+04 -1.51740e+04 -1.25890e+05 3.08490e+04 -9.50409e+04 Temperature Pressure (bar) Constr. rmsd 2.95086e+02 -8.61234e+01 1.84436e-04 DD step 29749499 load imb.: force 18.8% Step Time Lambda 29749500 594990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95540e+03 1.23085e+04 3.32853e+01 5.74841e+01 -9.08870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45236e+04 -1.53856e+04 -1.25442e+05 3.14312e+04 -9.40104e+04 Temperature Pressure (bar) Constr. rmsd 3.00655e+02 -8.54816e+00 2.03045e-04 DD step 29749999 load imb.: force 16.9% Step Time Lambda 29750000 595000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18743e+03 1.23213e+04 3.10493e+01 6.22178e+01 -9.09435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48637e+04 -1.53699e+04 -1.25575e+05 3.10991e+04 -9.44759e+04 Temperature Pressure (bar) Constr. rmsd 2.97478e+02 4.37778e+01 2.03565e-04 DD step 29750499 load imb.: force 19.4% Step Time Lambda 29750500 595010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12293e+03 1.23030e+04 3.90361e+01 5.42789e+01 -9.11736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52263e+04 -1.53826e+04 -1.26263e+05 3.17594e+04 -9.45038e+04 Temperature Pressure (bar) Constr. rmsd 3.03795e+02 -2.81094e+01 1.99766e-04 DD step 29750999 load imb.: force 21.7% Step Time Lambda 29751000 595020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11425e+03 1.20403e+04 2.93326e+01 7.60082e+01 -9.11224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43110e+04 -1.53219e+04 -1.25495e+05 3.07363e+04 -9.47591e+04 Temperature Pressure (bar) Constr. rmsd 2.94008e+02 -7.29304e+01 1.92004e-04 DD step 29751499 load imb.: force 19.2% Step Time Lambda 29751500 595030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04710e+03 1.23065e+04 4.21835e+01 7.29269e+01 -9.16018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50769e+04 -1.53047e+04 -1.26515e+05 3.15031e+04 -9.50116e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 3.72823e+00 2.09170e-04 DD step 29751999 load imb.: force 18.8% Step Time Lambda 29752000 595040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88361e+03 1.23800e+04 3.15908e+01 6.20224e+01 -9.08106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48920e+04 -1.53456e+04 -1.25691e+05 3.09416e+04 -9.47492e+04 Temperature Pressure (bar) Constr. rmsd 2.95972e+02 6.61881e+01 2.02547e-04 DD step 29752499 load imb.: force 18.4% Step Time Lambda 29752500 595050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08498e+03 1.23050e+04 3.77112e+01 8.38724e+01 -9.11644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50113e+04 -1.52452e+04 -1.25909e+05 3.12004e+04 -9.47089e+04 Temperature Pressure (bar) Constr. rmsd 2.98447e+02 1.88919e+01 1.88285e-04 DD step 29752999 load imb.: force 18.1% Step Time Lambda 29753000 595060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12699e+03 1.21209e+04 4.09725e+01 4.21326e+01 -9.09147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51288e+04 -1.51799e+04 -1.25892e+05 3.15687e+04 -9.43236e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 2.31450e+01 1.97922e-04 Writing checkpoint, step 29753025 at Fri Nov 28 08:02:35 2014 DD step 29753499 load imb.: force 18.3% Step Time Lambda 29753500 595070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24089e+03 1.22883e+04 3.66242e+01 7.89018e+01 -9.10970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48151e+04 -1.52674e+04 -1.25535e+05 3.09238e+04 -9.46111e+04 Temperature Pressure (bar) Constr. rmsd 2.95801e+02 -6.92243e+00 2.05427e-04 DD step 29753999 load imb.: force 18.9% Step Time Lambda 29754000 595080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90542e+03 1.23125e+04 5.58242e+01 6.95015e+01 -9.09089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52561e+04 -1.52900e+04 -1.26112e+05 3.15421e+04 -9.45697e+04 Temperature Pressure (bar) Constr. rmsd 3.01716e+02 8.62097e+01 2.00621e-04 DD step 29754499 load imb.: force 19.0% Step Time Lambda 29754500 595090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23162e+03 1.24364e+04 4.64373e+01 8.36369e+01 -9.11603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47985e+04 -1.54109e+04 -1.25572e+05 3.08240e+04 -9.47476e+04 Temperature Pressure (bar) Constr. rmsd 2.94846e+02 2.88865e+01 1.94205e-04 DD step 29754999 load imb.: force 17.2% Step Time Lambda 29755000 595100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21755e+03 1.22886e+04 3.43238e+01 6.09408e+01 -9.12949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48437e+04 -1.54275e+04 -1.25965e+05 3.08278e+04 -9.51369e+04 Temperature Pressure (bar) Constr. rmsd 2.94883e+02 -3.10387e+01 1.91962e-04 DD step 29755499 load imb.: force 21.0% Step Time Lambda 29755500 595110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99090e+03 1.22924e+04 3.26013e+01 5.64831e+01 -9.07379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43249e+04 -1.53063e+04 -1.24997e+05 3.11748e+04 -9.38219e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 1.29905e+01 1.98778e-04 DD step 29755999 load imb.: force 17.3% Step Time Lambda 29756000 595120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02750e+03 1.22222e+04 4.31780e+01 6.01533e+01 -9.06855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53342e+04 -1.52322e+04 -1.25899e+05 3.12725e+04 -9.46264e+04 Temperature Pressure (bar) Constr. rmsd 2.99136e+02 6.52634e+01 1.83640e-04 DD step 29756499 load imb.: force 18.9% Step Time Lambda 29756500 595130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25312e+03 1.23972e+04 4.21329e+01 5.76641e+01 -9.06663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53500e+04 -1.53549e+04 -1.25621e+05 3.15191e+04 -9.41020e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 2.36743e+01 1.87037e-04 DD step 29756999 load imb.: force 19.2% Step Time Lambda 29757000 595140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06669e+03 1.19497e+04 3.98635e+01 4.15760e+01 -9.12742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42194e+04 -1.50964e+04 -1.25492e+05 3.18548e+04 -9.36374e+04 Temperature Pressure (bar) Constr. rmsd 3.04707e+02 5.38251e+01 1.96533e-04 DD step 29757499 load imb.: force 20.3% Step Time Lambda 29757500 595150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14178e+03 1.21902e+04 3.42549e+01 5.58692e+01 -9.12758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45479e+04 -1.52002e+04 -1.25602e+05 3.14338e+04 -9.41681e+04 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 -3.75592e+01 2.01262e-04 DD step 29757999 load imb.: force 23.4% Step Time Lambda 29758000 595160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16293e+03 1.22625e+04 2.85912e+01 5.04717e+01 -9.06455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50076e+04 -1.53111e+04 -1.25460e+05 3.14511e+04 -9.40086e+04 Temperature Pressure (bar) Constr. rmsd 3.00845e+02 -1.28862e+01 2.00751e-04 DD step 29758499 load imb.: force 19.1% Step Time Lambda 29758500 595170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35007e+03 1.23807e+04 3.28679e+01 7.81914e+01 -9.08683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49332e+04 -1.53343e+04 -1.25294e+05 3.14988e+04 -9.37952e+04 Temperature Pressure (bar) Constr. rmsd 3.01301e+02 -2.02018e+01 1.92930e-04 DD step 29758999 load imb.: force 18.9% Step Time Lambda 29759000 595180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98921e+03 1.21110e+04 3.56961e+01 5.03869e+01 -9.10834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45787e+04 -1.52859e+04 -1.25762e+05 3.15229e+04 -9.42388e+04 Temperature Pressure (bar) Constr. rmsd 3.01532e+02 -5.16006e+00 1.95324e-04 DD step 29759499 load imb.: force 19.1% Step Time Lambda 29759500 595190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99420e+03 1.20526e+04 3.24681e+01 7.43459e+01 -9.06055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44759e+04 -1.51562e+04 -1.25084e+05 3.15671e+04 -9.35169e+04 Temperature Pressure (bar) Constr. rmsd 3.01955e+02 -6.47435e+00 2.02068e-04 DD step 29759999 load imb.: force 19.1% Step Time Lambda 29760000 595200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06510e+03 1.23431e+04 2.99560e+01 6.76456e+01 -9.11522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51916e+04 -1.53503e+04 -1.26188e+05 3.13978e+04 -9.47905e+04 Temperature Pressure (bar) Constr. rmsd 3.00335e+02 8.89843e+01 1.98147e-04 DD step 29760499 load imb.: force 20.9% Step Time Lambda 29760500 595210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05363e+03 1.22806e+04 4.13324e+01 8.77723e+01 -9.18311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50312e+04 -1.52433e+04 -1.26642e+05 3.11362e+04 -9.55061e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 -6.01051e+01 2.13328e-04 DD step 29760999 load imb.: force 19.0% Step Time Lambda 29761000 595220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10203e+03 1.21780e+04 4.30881e+01 4.34830e+01 -9.11313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47875e+04 -1.51364e+04 -1.25689e+05 3.13124e+04 -9.43763e+04 Temperature Pressure (bar) Constr. rmsd 2.99519e+02 4.14915e+01 1.95101e-04 DD step 29761499 load imb.: force 17.6% Step Time Lambda 29761500 595230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07528e+03 1.21384e+04 3.25928e+01 4.33972e+01 -9.15760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42404e+04 -1.50257e+04 -1.25552e+05 3.13048e+04 -9.42477e+04 Temperature Pressure (bar) Constr. rmsd 2.99445e+02 -3.94742e+01 2.00325e-04 DD step 29761999 load imb.: force 19.8% Step Time Lambda 29762000 595240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12698e+03 1.21275e+04 2.80652e+01 6.24964e+01 -9.12385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50312e+04 -1.51923e+04 -1.26117e+05 3.11838e+04 -9.49333e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 3.32057e+01 1.93177e-04 DD step 29762499 load imb.: force 19.6% Step Time Lambda 29762500 595250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02005e+03 1.23356e+04 3.27487e+01 6.24515e+01 -9.05046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49905e+04 -1.53812e+04 -1.25425e+05 3.17537e+04 -9.36717e+04 Temperature Pressure (bar) Constr. rmsd 3.03739e+02 6.99108e+01 1.99433e-04 DD step 29762999 load imb.: force 19.1% Step Time Lambda 29763000 595260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15628e+03 1.22411e+04 3.04167e+01 5.22174e+01 -9.10319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49542e+04 -1.52767e+04 -1.25783e+05 3.15836e+04 -9.41992e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 1.79306e+01 1.89387e-04 DD step 29763499 load imb.: force 20.5% Step Time Lambda 29763500 595270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10764e+03 1.25221e+04 3.95674e+01 6.25604e+01 -9.14260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47511e+04 -1.52458e+04 -1.25691e+05 3.11771e+04 -9.45139e+04 Temperature Pressure (bar) Constr. rmsd 2.98224e+02 -4.90506e+01 1.97923e-04 DD step 29763999 load imb.: force 18.6% Step Time Lambda 29764000 595280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91536e+03 1.22175e+04 5.01255e+01 4.43699e+01 -9.06715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46301e+04 -1.51078e+04 -1.25182e+05 3.14177e+04 -9.37645e+04 Temperature Pressure (bar) Constr. rmsd 3.00525e+02 7.59174e+01 1.96132e-04 DD step 29764499 load imb.: force 20.8% Step Time Lambda 29764500 595290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15055e+03 1.21494e+04 2.42537e+01 5.65312e+01 -9.06601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49782e+04 -1.52707e+04 -1.25528e+05 3.16424e+04 -9.38857e+04 Temperature Pressure (bar) Constr. rmsd 3.02675e+02 -5.58683e+00 2.00970e-04 DD step 29764999 load imb.: force 20.2% Step Time Lambda 29765000 595300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03950e+03 1.25064e+04 2.44147e+01 6.49815e+01 -9.13081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49911e+04 -1.53228e+04 -1.25987e+05 3.14644e+04 -9.45223e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 -6.10404e+01 1.90744e-04 DD step 29765499 load imb.: force 20.7% Step Time Lambda 29765500 595310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08234e+03 1.21215e+04 2.22044e+01 4.75210e+01 -9.20973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46729e+04 -1.51257e+04 -1.26622e+05 3.11141e+04 -9.55082e+04 Temperature Pressure (bar) Constr. rmsd 2.97621e+02 1.58148e+00 1.99209e-04 DD step 29765999 load imb.: force 21.4% Step Time Lambda 29766000 595320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96905e+03 1.22845e+04 2.98759e+01 6.37542e+01 -9.10446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48203e+04 -1.53311e+04 -1.25849e+05 3.08632e+04 -9.49856e+04 Temperature Pressure (bar) Constr. rmsd 2.95222e+02 -3.33982e+01 1.95198e-04 DD step 29766499 load imb.: force 19.5% Step Time Lambda 29766500 595330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36456e+03 1.23896e+04 3.57368e+01 6.63849e+01 -9.11108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48953e+04 -1.54699e+04 -1.25620e+05 3.16071e+04 -9.40126e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 -4.88271e+01 1.88238e-04 DD step 29766999 load imb.: force 22.4% Step Time Lambda 29767000 595340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94799e+03 1.19644e+04 2.01749e+01 5.32104e+01 -9.10440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46278e+04 -1.51406e+04 -1.25827e+05 3.18363e+04 -9.39902e+04 Temperature Pressure (bar) Constr. rmsd 3.04530e+02 4.22970e+01 2.00021e-04 DD step 29767499 load imb.: force 18.5% Step Time Lambda 29767500 595350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22031e+03 1.23788e+04 3.05041e+01 6.18655e+01 -9.12547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54115e+04 -1.53356e+04 -1.26310e+05 3.16713e+04 -9.46388e+04 Temperature Pressure (bar) Constr. rmsd 3.02952e+02 -7.65969e+00 2.01139e-04 DD step 29767999 load imb.: force 23.8% Step Time Lambda 29768000 595360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05565e+03 1.21927e+04 5.42412e+01 7.26773e+01 -9.13808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54140e+04 -1.52312e+04 -1.26651e+05 3.13879e+04 -9.52628e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 1.18299e+02 1.94753e-04 DD step 29768499 load imb.: force 18.5% Step Time Lambda 29768500 595370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08762e+03 1.21215e+04 3.89509e+01 6.29495e+01 -9.13459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44634e+04 -1.51541e+04 -1.25652e+05 3.14071e+04 -9.42453e+04 Temperature Pressure (bar) Constr. rmsd 3.00424e+02 1.14765e+01 2.00187e-04 DD step 29768999 load imb.: force 18.6% Step Time Lambda 29769000 595380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10142e+03 1.22254e+04 5.16373e+01 5.38970e+01 -9.12724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43774e+04 -1.53392e+04 -1.25557e+05 3.15696e+04 -9.39871e+04 Temperature Pressure (bar) Constr. rmsd 3.01978e+02 2.42007e+00 1.90355e-04 DD step 29769499 load imb.: force 20.2% Step Time Lambda 29769500 595390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95101e+03 1.23995e+04 4.14179e+01 8.51361e+01 -9.14284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50609e+04 -1.52894e+04 -1.26302e+05 3.10878e+04 -9.52139e+04 Temperature Pressure (bar) Constr. rmsd 2.97370e+02 -1.07764e+01 2.01955e-04 DD step 29769999 load imb.: force 18.0% Step Time Lambda 29770000 595400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21045e+03 1.20642e+04 3.93319e+01 6.88735e+01 -9.05494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45204e+04 -1.52173e+04 -1.24904e+05 3.10438e+04 -9.38606e+04 Temperature Pressure (bar) Constr. rmsd 2.96949e+02 4.56658e+01 1.94731e-04 DD step 29770499 load imb.: force 21.2% Step Time Lambda 29770500 595410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27924e+03 1.20491e+04 2.78718e+01 6.50943e+01 -9.15578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43544e+04 -1.52846e+04 -1.25776e+05 3.11144e+04 -9.46612e+04 Temperature Pressure (bar) Constr. rmsd 2.97624e+02 -1.50646e+01 1.94213e-04 DD step 29770999 load imb.: force 19.0% Step Time Lambda 29771000 595420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16063e+03 1.20788e+04 3.21907e+01 8.40467e+01 -9.12811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46854e+04 -1.52775e+04 -1.25888e+05 3.13574e+04 -9.45310e+04 Temperature Pressure (bar) Constr. rmsd 2.99948e+02 4.65795e+01 1.91256e-04 DD step 29771499 load imb.: force 19.2% Step Time Lambda 29771500 595430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07450e+03 1.20893e+04 3.37068e+01 7.10066e+01 -9.12659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46731e+04 -1.52455e+04 -1.25916e+05 3.14923e+04 -9.44237e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 -3.42213e+01 2.01097e-04 DD step 29771999 load imb.: force 20.1% Step Time Lambda 29772000 595440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93771e+03 1.24848e+04 3.88924e+01 6.41611e+01 -9.11439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51027e+04 -1.53715e+04 -1.26093e+05 3.16677e+04 -9.44248e+04 Temperature Pressure (bar) Constr. rmsd 3.02917e+02 -1.66257e+01 2.01794e-04 DD step 29772499 load imb.: force 20.0% Step Time Lambda 29772500 595450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98034e+03 1.23636e+04 3.02546e+01 5.68030e+01 -9.15031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49631e+04 -1.53815e+04 -1.26417e+05 3.11113e+04 -9.53053e+04 Temperature Pressure (bar) Constr. rmsd 2.97595e+02 -2.25659e+01 1.84920e-04 DD step 29772999 load imb.: force 20.3% Step Time Lambda 29773000 595460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12027e+03 1.22997e+04 3.92024e+01 4.67906e+01 -9.07308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44111e+04 -1.53157e+04 -1.24952e+05 3.12278e+04 -9.37239e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 -4.68016e+01 1.94988e-04 DD step 29773499 load imb.: force 18.5% Step Time Lambda 29773500 595470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15433e+03 1.22640e+04 3.84872e+01 5.21367e+01 -9.11345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50745e+04 -1.53788e+04 -1.26079e+05 3.12564e+04 -9.48226e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 -5.97803e+01 2.09448e-04 DD step 29773999 load imb.: force 18.6% Step Time Lambda 29774000 595480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24063e+03 1.22664e+04 2.85338e+01 6.59724e+01 -9.10398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47178e+04 -1.52576e+04 -1.25414e+05 3.13593e+04 -9.40545e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 -2.26619e+01 1.81810e-04 DD step 29774499 load imb.: force 18.2% Step Time Lambda 29774500 595490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09612e+03 1.21284e+04 2.32948e+01 5.59353e+01 -9.11225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45808e+04 -1.51963e+04 -1.25596e+05 3.09925e+04 -9.46033e+04 Temperature Pressure (bar) Constr. rmsd 2.96458e+02 3.74428e+00 1.97083e-04 DD step 29774999 load imb.: force 18.3% Step Time Lambda 29775000 595500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01592e+03 1.24075e+04 2.45205e+01 4.59781e+01 -9.12590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48768e+04 -1.52824e+04 -1.25924e+05 3.16570e+04 -9.42672e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 -1.10439e+01 1.98469e-04 DD step 29775499 load imb.: force 18.8% Step Time Lambda 29775500 595510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82960e+03 1.23439e+04 2.39230e+01 7.93326e+01 -9.09647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48836e+04 -1.52121e+04 -1.25784e+05 3.18074e+04 -9.39764e+04 Temperature Pressure (bar) Constr. rmsd 3.04253e+02 5.79083e+01 1.94139e-04 DD step 29775999 load imb.: force 20.2% Step Time Lambda 29776000 595520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02800e+03 1.20564e+04 1.65449e+01 6.85400e+01 -9.10251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48329e+04 -1.51848e+04 -1.25873e+05 3.17584e+04 -9.41149e+04 Temperature Pressure (bar) Constr. rmsd 3.03785e+02 2.13846e+01 1.91944e-04 DD step 29776499 load imb.: force 18.9% Step Time Lambda 29776500 595530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93241e+03 1.21817e+04 4.27143e+01 4.80616e+01 -9.10614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48806e+04 -1.52315e+04 -1.25969e+05 3.12221e+04 -9.47465e+04 Temperature Pressure (bar) Constr. rmsd 2.98655e+02 3.15835e+01 1.99651e-04 DD step 29776999 load imb.: force 17.4% Step Time Lambda 29777000 595540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85395e+03 1.23570e+04 2.17365e+01 4.92327e+01 -9.07060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49668e+04 -1.52912e+04 -1.25682e+05 3.12233e+04 -9.44587e+04 Temperature Pressure (bar) Constr. rmsd 2.98666e+02 -5.35888e+01 1.96497e-04 DD step 29777499 load imb.: force 20.8% Step Time Lambda 29777500 595550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29000e+03 1.21310e+04 3.30832e+01 7.61378e+01 -9.13770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52425e+04 -1.52370e+04 -1.26326e+05 3.10178e+04 -9.53085e+04 Temperature Pressure (bar) Constr. rmsd 2.96700e+02 7.59513e+01 1.94372e-04 DD step 29777999 load imb.: force 20.8% Step Time Lambda 29778000 595560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14831e+03 1.22762e+04 4.40979e+01 7.61393e+01 -9.13342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48524e+04 -1.53095e+04 -1.25951e+05 3.11538e+04 -9.47975e+04 Temperature Pressure (bar) Constr. rmsd 2.98001e+02 2.88376e+01 2.01283e-04 DD step 29778499 load imb.: force 20.4% Step Time Lambda 29778500 595570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29142e+03 1.22957e+04 3.69243e+01 5.68934e+01 -9.10674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52784e+04 -1.54362e+04 -1.26101e+05 3.06146e+04 -9.54865e+04 Temperature Pressure (bar) Constr. rmsd 2.92843e+02 1.00199e+01 1.92359e-04 DD step 29778999 load imb.: force 23.0% Step Time Lambda 29779000 595580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16702e+03 1.22492e+04 2.59124e+01 7.22274e+01 -9.09643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52352e+04 -1.52897e+04 -1.25975e+05 3.19188e+04 -9.40561e+04 Temperature Pressure (bar) Constr. rmsd 3.05319e+02 -1.54901e+01 1.96034e-04 DD step 29779499 load imb.: force 23.1% Step Time Lambda 29779500 595590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96432e+03 1.23847e+04 3.54999e+01 6.06708e+01 -9.11405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51336e+04 -1.53747e+04 -1.26204e+05 3.11630e+04 -9.50406e+04 Temperature Pressure (bar) Constr. rmsd 2.98089e+02 -6.45271e+01 1.93425e-04 DD step 29779999 load imb.: force 19.9% Step Time Lambda 29780000 595600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97329e+03 1.23925e+04 3.00120e+01 8.14652e+01 -9.06384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50416e+04 -1.52311e+04 -1.25434e+05 3.18405e+04 -9.35934e+04 Temperature Pressure (bar) Constr. rmsd 3.04570e+02 2.47673e+01 2.08350e-04 DD step 29780499 load imb.: force 20.3% Step Time Lambda 29780500 595610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09230e+03 1.22066e+04 3.35357e+01 5.57409e+01 -9.09696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47644e+04 -1.52209e+04 -1.25567e+05 3.16515e+04 -9.39151e+04 Temperature Pressure (bar) Constr. rmsd 3.02762e+02 1.80895e+01 1.96370e-04 DD step 29780999 load imb.: force 18.7% Step Time Lambda 29781000 595620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07305e+03 1.23900e+04 3.68536e+01 5.59898e+01 -9.09244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50455e+04 -1.52930e+04 -1.25707e+05 3.14406e+04 -9.42664e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 2.89678e+01 2.09423e-04 DD step 29781499 load imb.: force 18.1% Step Time Lambda 29781500 595630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00816e+03 1.23874e+04 3.69090e+01 7.98178e+01 -9.12070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47867e+04 -1.52121e+04 -1.25693e+05 3.13431e+04 -9.43504e+04 Temperature Pressure (bar) Constr. rmsd 2.99812e+02 1.31332e+01 1.91148e-04 DD step 29781999 load imb.: force 22.0% Step Time Lambda 29782000 595640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03600e+03 1.22204e+04 2.46897e+01 6.38287e+01 -9.12332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46487e+04 -1.52005e+04 -1.25738e+05 3.09862e+04 -9.47513e+04 Temperature Pressure (bar) Constr. rmsd 2.96399e+02 6.72071e+00 2.00663e-04 DD step 29782499 load imb.: force 17.8% Step Time Lambda 29782500 595650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04036e+03 1.20864e+04 3.78232e+01 3.52868e+01 -9.16683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45923e+04 -1.51553e+04 -1.26216e+05 3.18293e+04 -9.43867e+04 Temperature Pressure (bar) Constr. rmsd 3.04463e+02 -1.78088e+01 1.90786e-04 DD step 29782999 load imb.: force 19.5% Step Time Lambda 29783000 595660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11414e+03 1.22502e+04 2.36828e+01 6.84260e+01 -9.13099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51772e+04 -1.52119e+04 -1.26243e+05 3.15669e+04 -9.46756e+04 Temperature Pressure (bar) Constr. rmsd 3.01953e+02 7.94286e+01 1.92536e-04 DD step 29783499 load imb.: force 18.5% Step Time Lambda 29783500 595670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18902e+03 1.22621e+04 3.46817e+01 5.34039e+01 -9.12299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43712e+04 -1.51598e+04 -1.25222e+05 3.10721e+04 -9.41495e+04 Temperature Pressure (bar) Constr. rmsd 2.97220e+02 1.05466e+02 1.96048e-04 DD step 29783999 load imb.: force 20.0% Step Time Lambda 29784000 595680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14558e+03 1.25237e+04 3.30388e+01 5.74134e+01 -9.16528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54600e+04 -1.53696e+04 -1.26723e+05 3.14227e+04 -9.53000e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 1.06892e+01 2.03212e-04 DD step 29784499 load imb.: force 18.4% Step Time Lambda 29784500 595690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03250e+03 1.22708e+04 2.33409e+01 4.94611e+01 -9.13585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49736e+04 -1.53410e+04 -1.26297e+05 3.12600e+04 -9.50370e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 4.30628e+00 2.02530e-04 DD step 29784999 load imb.: force 18.3% Step Time Lambda 29785000 595700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08727e+03 1.22641e+04 3.54416e+01 5.65178e+01 -9.13104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45733e+04 -1.52637e+04 -1.25704e+05 3.12013e+04 -9.45027e+04 Temperature Pressure (bar) Constr. rmsd 2.98456e+02 -7.92500e+01 2.04669e-04 DD step 29785499 load imb.: force 18.0% Step Time Lambda 29785500 595710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29397e+03 1.22154e+04 2.85393e+01 4.84014e+01 -9.14540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45498e+04 -1.52813e+04 -1.25699e+05 3.14217e+04 -9.42771e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 -7.08629e+00 2.00811e-04 DD step 29785999 load imb.: force 19.5% Step Time Lambda 29786000 595720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05173e+03 1.20472e+04 2.02719e+01 7.42720e+01 -9.12755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42299e+04 -1.51858e+04 -1.25498e+05 3.13115e+04 -9.41862e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 -2.98156e+01 1.93868e-04 DD step 29786499 load imb.: force 19.1% Step Time Lambda 29786500 595730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12827e+03 1.23674e+04 1.96295e+01 6.14181e+01 -9.16579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45271e+04 -1.53235e+04 -1.25932e+05 3.11336e+04 -9.47981e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 -6.05845e+01 1.96642e-04 DD step 29786999 load imb.: force 19.0% Step Time Lambda 29787000 595740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13958e+03 1.22627e+04 2.59701e+01 4.46472e+01 -9.12189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48534e+04 -1.52839e+04 -1.25883e+05 3.11724e+04 -9.47108e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 2.94204e+00 1.93579e-04 DD step 29787499 load imb.: force 21.6% Step Time Lambda 29787500 595750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92420e+03 1.21994e+04 3.68697e+01 8.00944e+01 -9.07660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47351e+04 -1.51985e+04 -1.25459e+05 3.13679e+04 -9.40912e+04 Temperature Pressure (bar) Constr. rmsd 3.00049e+02 2.10121e+00 1.98481e-04 DD step 29787999 load imb.: force 20.7% Step Time Lambda 29788000 595760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99822e+03 1.21711e+04 3.74343e+01 6.04561e+01 -9.09792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43628e+04 -1.51670e+04 -1.25242e+05 3.11827e+04 -9.40591e+04 Temperature Pressure (bar) Constr. rmsd 2.98277e+02 8.78468e+00 1.99862e-04 DD step 29788499 load imb.: force 16.4% Step Time Lambda 29788500 595770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97275e+03 1.23530e+04 3.70655e+01 5.84463e+01 -9.09139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51505e+04 -1.53161e+04 -1.25959e+05 3.14500e+04 -9.45093e+04 Temperature Pressure (bar) Constr. rmsd 3.00834e+02 3.53403e+01 1.95063e-04 DD step 29788999 load imb.: force 20.0% Step Time Lambda 29789000 595780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90563e+03 1.22843e+04 3.80227e+01 3.90841e+01 -9.16428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46393e+04 -1.52580e+04 -1.26273e+05 3.12438e+04 -9.50292e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 -1.41430e+02 1.78235e-04 DD step 29789499 load imb.: force 19.4% Step Time Lambda 29789500 595790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08831e+03 1.23552e+04 2.61549e+01 4.65512e+01 -9.11218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53747e+04 -1.52369e+04 -1.26217e+05 3.14564e+04 -9.47608e+04 Temperature Pressure (bar) Constr. rmsd 3.00896e+02 4.18408e+00 1.89682e-04 DD step 29789999 load imb.: force 19.6% Step Time Lambda 29790000 595800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07357e+03 1.21208e+04 3.57885e+01 6.09817e+01 -9.16831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46083e+04 -1.51328e+04 -1.26133e+05 3.14251e+04 -9.47079e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 -5.24292e+00 2.01745e-04 DD step 29790499 load imb.: force 19.2% Step Time Lambda 29790500 595810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08569e+03 1.24642e+04 2.57010e+01 6.97184e+01 -9.11379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53957e+04 -1.53681e+04 -1.26256e+05 3.12885e+04 -9.49679e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 -1.46395e+01 2.02615e-04 DD step 29790999 load imb.: force 17.9% Step Time Lambda 29791000 595820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21884e+03 1.22756e+04 3.79885e+01 4.26031e+01 -9.18577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40853e+04 -1.51796e+04 -1.25548e+05 3.12615e+04 -9.42861e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 3.20434e+01 1.91145e-04 DD step 29791499 load imb.: force 20.4% Step Time Lambda 29791500 595830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36430e+03 1.24249e+04 2.04436e+01 9.46828e+01 -9.15368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51893e+04 -1.54705e+04 -1.26292e+05 3.17828e+04 -9.45095e+04 Temperature Pressure (bar) Constr. rmsd 3.04018e+02 4.02556e+00 2.07322e-04 DD step 29791999 load imb.: force 20.3% Step Time Lambda 29792000 595840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13513e+03 1.23159e+04 3.06764e+01 9.09017e+01 -9.12345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51382e+04 -1.52997e+04 -1.26100e+05 3.12343e+04 -9.48654e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 -3.55141e+01 1.92743e-04 DD step 29792499 load imb.: force 20.3% Step Time Lambda 29792500 595850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23301e+03 1.23037e+04 1.94047e+01 7.56007e+01 -9.15476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46190e+04 -1.53981e+04 -1.25933e+05 3.12393e+04 -9.46937e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 -2.72342e+01 1.96548e-04 DD step 29792999 load imb.: force 18.9% Step Time Lambda 29793000 595860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25813e+03 1.24392e+04 1.86516e+01 8.46712e+01 -9.08805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50539e+04 -1.54133e+04 -1.25547e+05 3.10465e+04 -9.45005e+04 Temperature Pressure (bar) Constr. rmsd 2.96975e+02 1.01988e+02 1.97685e-04 DD step 29793499 load imb.: force 18.4% Step Time Lambda 29793500 595870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25908e+03 1.22706e+04 2.63473e+01 7.87632e+01 -9.09206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47503e+04 -1.53609e+04 -1.25397e+05 3.13228e+04 -9.40743e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 -8.69527e+00 1.81430e-04 DD step 29793999 load imb.: force 18.6% Step Time Lambda 29794000 595880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06496e+03 1.21695e+04 2.35875e+01 5.84268e+01 -9.15593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48311e+04 -1.52664e+04 -1.26340e+05 3.15399e+04 -9.48005e+04 Temperature Pressure (bar) Constr. rmsd 3.01694e+02 5.38384e+01 2.02343e-04 DD step 29794499 load imb.: force 20.8% Step Time Lambda 29794500 595890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22345e+03 1.22202e+04 1.16081e+01 6.74767e+01 -9.12976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43098e+04 -1.51918e+04 -1.25276e+05 3.13317e+04 -9.39448e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 1.06910e+01 1.90497e-04 DD step 29794999 load imb.: force 17.8% Step Time Lambda 29795000 595900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27867e+03 1.20737e+04 2.64184e+01 4.54134e+01 -9.15739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43421e+04 -1.52822e+04 -1.25774e+05 3.12792e+04 -9.44949e+04 Temperature Pressure (bar) Constr. rmsd 2.99200e+02 -5.78103e+00 2.00086e-04 DD step 29795499 load imb.: force 23.1% Step Time Lambda 29795500 595910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05186e+03 1.22855e+04 3.27976e+01 5.63095e+01 -9.14887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48703e+04 -1.52093e+04 -1.26142e+05 3.14231e+04 -9.47188e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 4.37755e+00 1.95592e-04 DD step 29795999 load imb.: force 21.9% Step Time Lambda 29796000 595920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20992e+03 1.22466e+04 3.34371e+01 8.13152e+01 -9.14839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46578e+04 -1.53301e+04 -1.25900e+05 3.14968e+04 -9.44037e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 -7.67117e+01 1.92756e-04 DD step 29796499 load imb.: force 21.4% Step Time Lambda 29796500 595930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12462e+03 1.22312e+04 1.96788e+01 6.29471e+01 -9.06605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55137e+04 -1.53003e+04 -1.26036e+05 3.15231e+04 -9.45129e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 -3.94140e+01 1.96271e-04 DD step 29796999 load imb.: force 19.2% Step Time Lambda 29797000 595940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29379e+03 1.24345e+04 1.98160e+01 7.10323e+01 -9.12146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49518e+04 -1.54686e+04 -1.25816e+05 3.15594e+04 -9.42565e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 -4.22959e+01 1.98229e-04 DD step 29797499 load imb.: force 22.3% Step Time Lambda 29797500 595950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23670e+03 1.21394e+04 3.30708e+01 6.67494e+01 -9.09996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47921e+04 -1.53615e+04 -1.25677e+05 3.17120e+04 -9.39653e+04 Temperature Pressure (bar) Constr. rmsd 3.03340e+02 2.55196e+01 1.94777e-04 DD step 29797999 load imb.: force 19.4% Step Time Lambda 29798000 595960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83196e+03 1.25469e+04 2.68352e+01 7.12105e+01 -9.06536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48717e+04 -1.52094e+04 -1.25258e+05 3.11813e+04 -9.40765e+04 Temperature Pressure (bar) Constr. rmsd 2.98264e+02 8.25530e+01 2.04097e-04 DD step 29798499 load imb.: force 17.7% Step Time Lambda 29798500 595970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89628e+03 1.21720e+04 3.39642e+01 4.75798e+01 -9.05044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54574e+04 -1.52013e+04 -1.26013e+05 3.10405e+04 -9.49727e+04 Temperature Pressure (bar) Constr. rmsd 2.96918e+02 5.70207e+01 2.01417e-04 DD step 29798999 load imb.: force 19.4% Step Time Lambda 29799000 595980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18746e+03 1.23001e+04 3.41601e+01 5.29711e+01 -9.11345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51010e+04 -1.53879e+04 -1.26049e+05 3.16901e+04 -9.43585e+04 Temperature Pressure (bar) Constr. rmsd 3.03132e+02 -2.40363e+01 1.92696e-04 DD step 29799499 load imb.: force 17.1% Step Time Lambda 29799500 595990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98750e+03 1.24372e+04 2.20921e+01 6.22139e+01 -9.12177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53849e+04 -1.52730e+04 -1.26367e+05 3.08943e+04 -9.54723e+04 Temperature Pressure (bar) Constr. rmsd 2.95519e+02 8.80209e+01 2.11491e-04 DD step 29799999 load imb.: force 17.6% Step Time Lambda 29800000 596000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00337e+03 1.22884e+04 2.64389e+01 6.37000e+01 -9.13547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52379e+04 -1.51963e+04 -1.26407e+05 3.11171e+04 -9.52898e+04 Temperature Pressure (bar) Constr. rmsd 2.97651e+02 8.26319e+01 1.92509e-04 DD step 29800499 load imb.: force 19.0% Step Time Lambda 29800500 596010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11656e+03 1.22019e+04 4.46842e+01 5.65057e+01 -9.11063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46276e+04 -1.52984e+04 -1.25613e+05 3.12439e+04 -9.43687e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 -2.87338e+01 1.98492e-04 DD step 29800999 load imb.: force 18.9% Step Time Lambda 29801000 596020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02601e+03 1.23369e+04 2.12472e+01 5.64326e+01 -9.08929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51693e+04 -1.52664e+04 -1.25888e+05 3.11084e+04 -9.47796e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 8.55910e+00 1.96222e-04 DD step 29801499 load imb.: force 16.5% Step Time Lambda 29801500 596030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85039e+03 1.23045e+04 3.08889e+01 7.37837e+01 -9.10306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46336e+04 -1.51573e+04 -1.25562e+05 3.15471e+04 -9.40149e+04 Temperature Pressure (bar) Constr. rmsd 3.01764e+02 -8.18772e+01 1.99433e-04 DD step 29801999 load imb.: force 20.8% Step Time Lambda 29802000 596040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15118e+03 1.21648e+04 3.37977e+01 5.58603e+01 -9.11138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41936e+04 -1.51845e+04 -1.25086e+05 3.12997e+04 -9.37866e+04 Temperature Pressure (bar) Constr. rmsd 2.99397e+02 -2.38652e+01 1.93482e-04 DD step 29802499 load imb.: force 18.1% Step Time Lambda 29802500 596050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08367e+03 1.22342e+04 3.83968e+01 6.58365e+01 -9.13286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47677e+04 -1.53040e+04 -1.25978e+05 3.11104e+04 -9.48678e+04 Temperature Pressure (bar) Constr. rmsd 2.97586e+02 4.79493e+01 1.99592e-04 DD step 29802999 load imb.: force 19.1% Step Time Lambda 29803000 596060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95877e+03 1.22948e+04 2.79241e+01 8.72613e+01 -9.08367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45044e+04 -1.54125e+04 -1.25385e+05 3.07440e+04 -9.46408e+04 Temperature Pressure (bar) Constr. rmsd 2.94081e+02 -5.84408e+01 1.84635e-04 DD step 29803499 load imb.: force 22.7% Step Time Lambda 29803500 596070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15832e+03 1.25531e+04 3.37611e+01 5.77913e+01 -9.10490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53802e+04 -1.54391e+04 -1.26065e+05 3.09370e+04 -9.51283e+04 Temperature Pressure (bar) Constr. rmsd 2.95927e+02 -2.34970e+01 1.85220e-04 DD step 29803999 load imb.: force 21.8% Step Time Lambda 29804000 596080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19983e+03 1.22721e+04 4.89518e+01 4.65140e+01 -9.08604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54914e+04 -1.54904e+04 -1.26275e+05 3.09869e+04 -9.52879e+04 Temperature Pressure (bar) Constr. rmsd 2.96405e+02 7.11709e+00 1.91060e-04 DD step 29804499 load imb.: force 16.5% Step Time Lambda 29804500 596090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93069e+03 1.22077e+04 2.37700e+01 6.01226e+01 -9.13099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48212e+04 -1.51395e+04 -1.26048e+05 3.09756e+04 -9.50727e+04 Temperature Pressure (bar) Constr. rmsd 2.96297e+02 -7.99560e+01 1.89131e-04 DD step 29804999 load imb.: force 18.8% Step Time Lambda 29805000 596100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38632e+03 1.23185e+04 2.40007e+01 6.38017e+01 -9.12166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50956e+04 -1.53304e+04 -1.25850e+05 3.10286e+04 -9.48213e+04 Temperature Pressure (bar) Constr. rmsd 2.96804e+02 1.77882e+01 1.85560e-04 DD step 29805499 load imb.: force 22.1% Step Time Lambda 29805500 596110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99401e+03 1.22727e+04 2.38366e+01 3.73926e+01 -9.10112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46254e+04 -1.52413e+04 -1.25550e+05 3.15342e+04 -9.40158e+04 Temperature Pressure (bar) Constr. rmsd 3.01640e+02 8.62588e+00 1.97392e-04 DD step 29805999 load imb.: force 18.6% Step Time Lambda 29806000 596120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17849e+03 1.21968e+04 5.20554e+01 6.80077e+01 -9.14011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.52495e+04 -1.25878e+05 3.13263e+04 -9.45520e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 4.06417e+01 1.96491e-04 DD step 29806499 load imb.: force 17.2% Step Time Lambda 29806500 596130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04201e+03 1.21688e+04 3.24157e+01 6.18141e+01 -9.08515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49468e+04 -1.53173e+04 -1.25811e+05 3.13346e+04 -9.44760e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 1.32692e+00 2.04471e-04 DD step 29806999 load imb.: force 19.4% Step Time Lambda 29807000 596140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19215e+03 1.21417e+04 2.57480e+01 6.34984e+01 -9.12357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47373e+04 -1.53083e+04 -1.25858e+05 3.14749e+04 -9.43835e+04 Temperature Pressure (bar) Constr. rmsd 3.01073e+02 5.23180e+01 1.99122e-04 DD step 29807499 load imb.: force 18.7% Step Time Lambda 29807500 596150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84136e+03 1.22512e+04 4.19579e+01 5.78001e+01 -9.10624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46532e+04 -1.52150e+04 -1.25738e+05 3.11874e+04 -9.45509e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 1.25387e+02 1.93002e-04 DD step 29807999 load imb.: force 19.3% Step Time Lambda 29808000 596160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13583e+03 1.21131e+04 1.83862e+01 6.15381e+01 -9.08661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44183e+04 -1.51358e+04 -1.25091e+05 3.15993e+04 -9.34921e+04 Temperature Pressure (bar) Constr. rmsd 3.02262e+02 1.02939e+01 1.88465e-04 DD step 29808499 load imb.: force 19.9% Step Time Lambda 29808500 596170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15704e+03 1.23249e+04 2.52864e+01 5.76754e+01 -9.04194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50598e+04 -1.53953e+04 -1.25310e+05 3.15754e+04 -9.37342e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 9.32149e+01 1.97238e-04 DD step 29808999 load imb.: force 20.1% Step Time Lambda 29809000 596180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97032e+03 1.23356e+04 2.12213e+01 4.10521e+01 -9.10259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51190e+04 -1.52244e+04 -1.26001e+05 3.14720e+04 -9.45291e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 5.51559e+01 1.94048e-04 DD step 29809499 load imb.: force 17.9% Step Time Lambda 29809500 596190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04064e+03 1.20852e+04 2.56473e+01 5.85343e+01 -9.11739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43794e+04 -1.51706e+04 -1.25514e+05 3.09841e+04 -9.45298e+04 Temperature Pressure (bar) Constr. rmsd 2.96378e+02 -7.96232e+01 1.80614e-04 DD step 29809999 load imb.: force 18.0% Step Time Lambda 29810000 596200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91883e+03 1.22992e+04 3.07591e+01 4.36983e+01 -9.10425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50257e+04 -1.52337e+04 -1.26009e+05 3.13200e+04 -9.46894e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 -4.85261e+01 1.98233e-04 DD step 29810499 load imb.: force 19.3% Step Time Lambda 29810500 596210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22854e+03 1.24011e+04 3.14669e+01 5.92050e+01 -9.17002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48427e+04 -1.53214e+04 -1.26144e+05 3.08885e+04 -9.52555e+04 Temperature Pressure (bar) Constr. rmsd 2.95464e+02 3.00809e+00 1.94184e-04 DD step 29810999 load imb.: force 20.7% Step Time Lambda 29811000 596220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08459e+03 1.22528e+04 2.31709e+01 7.45142e+01 -9.10999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51355e+04 -1.52693e+04 -1.26070e+05 3.12595e+04 -9.48101e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 2.31150e+01 1.89796e-04 DD step 29811499 load imb.: force 17.6% Step Time Lambda 29811500 596230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07353e+03 1.21149e+04 4.23410e+01 5.00521e+01 -9.11113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44264e+04 -1.51317e+04 -1.25389e+05 3.14940e+04 -9.38946e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 3.39399e+01 1.97263e-04 DD step 29811999 load imb.: force 18.7% Step Time Lambda 29812000 596240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88775e+03 1.22057e+04 2.69716e+01 5.87767e+01 -9.06022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43319e+04 -1.53117e+04 -1.25067e+05 3.15979e+04 -9.34687e+04 Temperature Pressure (bar) Constr. rmsd 3.02249e+02 -1.04115e+02 1.98669e-04 DD step 29812499 load imb.: force 20.0% Step Time Lambda 29812500 596250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98064e+03 1.21879e+04 3.56130e+01 5.61119e+01 -9.08320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43035e+04 -1.50506e+04 -1.24926e+05 3.15068e+04 -9.34190e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 1.43438e+00 1.94649e-04 DD step 29812999 load imb.: force 19.4% Step Time Lambda 29813000 596260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83578e+03 1.24262e+04 3.23382e+01 5.99039e+01 -9.08027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53464e+04 -1.52870e+04 -1.26082e+05 3.13438e+04 -9.47381e+04 Temperature Pressure (bar) Constr. rmsd 2.99818e+02 3.92213e+01 1.94538e-04 DD step 29813499 load imb.: force 17.9% Step Time Lambda 29813500 596270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14183e+03 1.22963e+04 2.55178e+01 6.67586e+01 -9.12259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43463e+04 -1.53302e+04 -1.25372e+05 3.12038e+04 -9.41682e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 9.92671e+00 1.91619e-04 DD step 29813999 load imb.: force 20.1% Step Time Lambda 29814000 596280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02778e+03 1.23464e+04 2.13419e+01 6.27858e+01 -9.09446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49573e+04 -1.53213e+04 -1.25765e+05 3.17196e+04 -9.40453e+04 Temperature Pressure (bar) Constr. rmsd 3.03413e+02 -1.53615e+01 2.00632e-04 DD step 29814499 load imb.: force 18.3% Step Time Lambda 29814500 596290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89156e+03 1.23385e+04 3.34008e+01 4.93993e+01 -9.15150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49970e+04 -1.52436e+04 -1.26443e+05 3.09538e+04 -9.54890e+04 Temperature Pressure (bar) Constr. rmsd 2.96088e+02 2.22928e+01 1.89504e-04 DD step 29814999 load imb.: force 20.3% Step Time Lambda 29815000 596300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12708e+03 1.20526e+04 2.00353e+01 6.57170e+01 -9.13372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49894e+04 -1.52468e+04 -1.26308e+05 3.17527e+04 -9.45552e+04 Temperature Pressure (bar) Constr. rmsd 3.03730e+02 -1.67691e+01 2.01784e-04 DD step 29815499 load imb.: force 20.1% Step Time Lambda 29815500 596310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01818e+03 1.23276e+04 2.21682e+01 6.39574e+01 -9.05465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47803e+04 -1.52400e+04 -1.25135e+05 3.12804e+04 -9.38545e+04 Temperature Pressure (bar) Constr. rmsd 2.99212e+02 1.85237e+01 1.92571e-04 DD step 29815999 load imb.: force 17.0% Step Time Lambda 29816000 596320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13832e+03 1.21464e+04 3.15949e+01 5.68796e+01 -9.11856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41012e+04 -1.52769e+04 -1.25191e+05 3.08514e+04 -9.43392e+04 Temperature Pressure (bar) Constr. rmsd 2.95108e+02 -5.82499e+01 1.91359e-04 DD step 29816499 load imb.: force 19.8% Step Time Lambda 29816500 596330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20271e+03 1.23582e+04 3.07208e+01 5.75449e+01 -9.07855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51202e+04 -1.54348e+04 -1.25691e+05 3.15743e+04 -9.41170e+04 Temperature Pressure (bar) Constr. rmsd 3.02024e+02 1.80447e+01 1.96656e-04 DD step 29816999 load imb.: force 20.2% Step Time Lambda 29817000 596340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08151e+03 1.20207e+04 2.70741e+01 8.09742e+01 -9.11221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43234e+04 -1.50924e+04 -1.25328e+05 3.18348e+04 -9.34930e+04 Temperature Pressure (bar) Constr. rmsd 3.04515e+02 -5.30022e+00 2.07429e-04 DD step 29817499 load imb.: force 18.0% Step Time Lambda 29817500 596350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98620e+03 1.22049e+04 3.09522e+01 5.46460e+01 -9.10055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52295e+04 -1.52269e+04 -1.26185e+05 3.21240e+04 -9.40612e+04 Temperature Pressure (bar) Constr. rmsd 3.07282e+02 5.24077e+01 2.00802e-04 DD step 29817999 load imb.: force 18.3% Step Time Lambda 29818000 596360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02745e+03 1.20348e+04 3.66584e+01 3.71301e+01 -9.08238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46418e+04 -1.52601e+04 -1.25590e+05 3.12870e+04 -9.43027e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 8.24897e+00 1.98856e-04 DD step 29818499 load imb.: force 20.6% Step Time Lambda 29818500 596370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11593e+03 1.23448e+04 2.40899e+01 6.45981e+01 -9.15461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46648e+04 -1.52829e+04 -1.25944e+05 3.14551e+04 -9.44893e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 -7.37661e+01 1.92338e-04 DD step 29818999 load imb.: force 22.3% Step Time Lambda 29819000 596380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03611e+03 1.23110e+04 3.20487e+01 5.92710e+01 -9.17670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43397e+04 -1.51765e+04 -1.25845e+05 3.09587e+04 -9.48861e+04 Temperature Pressure (bar) Constr. rmsd 2.96135e+02 -4.75463e+01 1.99753e-04 DD step 29819499 load imb.: force 19.4% Step Time Lambda 29819500 596390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02960e+03 1.22333e+04 1.42086e+01 5.76037e+01 -9.16286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47728e+04 -1.53565e+04 -1.26423e+05 3.11141e+04 -9.53090e+04 Temperature Pressure (bar) Constr. rmsd 2.97621e+02 -9.67306e+01 1.97421e-04 DD step 29819999 load imb.: force 17.6% Step Time Lambda 29820000 596400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11762e+03 1.23826e+04 2.56895e+01 7.06438e+01 -9.14292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53228e+04 -1.53436e+04 -1.26499e+05 3.12106e+04 -9.52885e+04 Temperature Pressure (bar) Constr. rmsd 2.98544e+02 -2.21532e+01 1.94339e-04 DD step 29820499 load imb.: force 15.7% Step Time Lambda 29820500 596410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15975e+03 1.22311e+04 4.08585e+01 6.56482e+01 -9.10019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46854e+04 -1.53297e+04 -1.25520e+05 3.13507e+04 -9.41690e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 -1.19655e+02 1.94404e-04 DD step 29820999 load imb.: force 18.9% Step Time Lambda 29821000 596420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12879e+03 1.23169e+04 2.19458e+01 5.36496e+01 -9.00825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48706e+04 -1.52834e+04 -1.24715e+05 3.17540e+04 -9.29613e+04 Temperature Pressure (bar) Constr. rmsd 3.03742e+02 8.72710e+00 1.95464e-04 DD step 29821499 load imb.: force 18.0% Step Time Lambda 29821500 596430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11100e+03 1.22256e+04 3.84140e+01 5.54933e+01 -9.15632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49603e+04 -1.52204e+04 -1.26313e+05 3.14789e+04 -9.48345e+04 Temperature Pressure (bar) Constr. rmsd 3.01111e+02 3.02212e+01 1.97186e-04 DD step 29821999 load imb.: force 17.5% Step Time Lambda 29822000 596440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95991e+03 1.23663e+04 2.87484e+01 7.41044e+01 -9.06000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45546e+04 -1.53898e+04 -1.25115e+05 3.11192e+04 -9.39961e+04 Temperature Pressure (bar) Constr. rmsd 2.97670e+02 -1.43748e+01 1.99035e-04 DD step 29822499 load imb.: force 17.1% Step Time Lambda 29822500 596450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19267e+03 1.22086e+04 3.36238e+01 5.50751e+01 -9.06726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48334e+04 -1.52941e+04 -1.25310e+05 3.16928e+04 -9.36174e+04 Temperature Pressure (bar) Constr. rmsd 3.03157e+02 -1.56322e+01 1.98839e-04 DD step 29822999 load imb.: force 19.1% Step Time Lambda 29823000 596460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00034e+03 1.21316e+04 4.82736e+01 4.91243e+01 -9.16778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41400e+04 -1.52023e+04 -1.25791e+05 3.16292e+04 -9.41616e+04 Temperature Pressure (bar) Constr. rmsd 3.02548e+02 9.35426e+01 1.93624e-04 DD step 29823499 load imb.: force 18.0% Step Time Lambda 29823500 596470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05176e+03 1.22692e+04 1.84411e+01 7.22354e+01 -9.12145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48436e+04 -1.54086e+04 -1.26055e+05 3.16007e+04 -9.44544e+04 Temperature Pressure (bar) Constr. rmsd 3.02276e+02 -3.38667e+01 1.96813e-04 DD step 29823999 load imb.: force 18.8% Step Time Lambda 29824000 596480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00066e+03 1.21836e+04 1.96778e+01 6.70880e+01 -9.16096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44216e+04 -1.50678e+04 -1.25828e+05 3.12363e+04 -9.45917e+04 Temperature Pressure (bar) Constr. rmsd 2.98790e+02 -1.03347e+02 1.99043e-04 DD step 29824499 load imb.: force 20.5% Step Time Lambda 29824500 596490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21819e+03 1.22334e+04 2.23686e+01 7.04421e+01 -9.12304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41733e+04 -1.52886e+04 -1.25148e+05 3.12384e+04 -9.39095e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 -7.48025e+01 1.80643e-04 DD step 29824999 load imb.: force 17.8% Step Time Lambda 29825000 596500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95070e+03 1.24563e+04 3.09163e+01 5.29096e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50467e+04 -1.52906e+04 -1.25925e+05 3.17289e+04 -9.41961e+04 Temperature Pressure (bar) Constr. rmsd 3.03502e+02 -1.13744e+02 1.94096e-04 DD step 29825499 load imb.: force 20.6% Step Time Lambda 29825500 596510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09498e+03 1.23363e+04 3.16184e+01 5.51383e+01 -9.15088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46337e+04 -1.53733e+04 -1.25998e+05 3.12911e+04 -9.47067e+04 Temperature Pressure (bar) Constr. rmsd 2.99314e+02 -3.65349e+01 1.96040e-04 DD step 29825999 load imb.: force 20.4% Step Time Lambda 29826000 596520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14920e+03 1.23257e+04 1.62794e+01 5.81410e+01 -9.03526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56513e+04 -1.53797e+04 -1.25834e+05 3.13170e+04 -9.45172e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 2.67340e+00 2.01827e-04 DD step 29826499 load imb.: force 18.3% Step Time Lambda 29826500 596530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07741e+03 1.22864e+04 3.52570e+01 4.04156e+01 -9.16010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42847e+04 -1.53048e+04 -1.25751e+05 3.15926e+04 -9.41585e+04 Temperature Pressure (bar) Constr. rmsd 3.02199e+02 -1.01118e+02 1.97638e-04 DD step 29826999 load imb.: force 17.6% Step Time Lambda 29827000 596540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04717e+03 1.22427e+04 2.76141e+01 4.76210e+01 -9.07500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51032e+04 -1.52412e+04 -1.25729e+05 3.10361e+04 -9.46933e+04 Temperature Pressure (bar) Constr. rmsd 2.96875e+02 5.23874e+01 1.89018e-04 DD step 29827499 load imb.: force 19.1% Step Time Lambda 29827500 596550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07740e+03 1.21455e+04 2.69033e+01 7.80891e+01 -9.12001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45554e+04 -1.51391e+04 -1.25567e+05 3.14148e+04 -9.41519e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 -1.23906e+01 1.95677e-04 DD step 29827999 load imb.: force 19.0% Step Time Lambda 29828000 596560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90133e+03 1.21479e+04 4.10188e+01 8.66036e+01 -9.17761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38808e+04 -1.52258e+04 -1.25706e+05 3.12976e+04 -9.44083e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 -7.35010e+01 2.02261e-04 DD step 29828499 load imb.: force 18.0% Step Time Lambda 29828500 596570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99871e+03 1.23961e+04 2.55833e+01 6.02533e+01 -9.14607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46629e+04 -1.54057e+04 -1.26049e+05 3.17511e+04 -9.42976e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 -1.57867e+01 1.91235e-04 DD step 29828999 load imb.: force 21.8% Step Time Lambda 29829000 596580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08630e+03 1.23849e+04 4.29746e+01 7.56743e+01 -9.09954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55314e+04 -1.54191e+04 -1.26356e+05 3.14875e+04 -9.48685e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 -5.14270e+00 1.92676e-04 DD step 29829499 load imb.: force 20.2% Step Time Lambda 29829500 596590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05567e+03 1.19174e+04 2.88953e+01 4.61182e+01 -9.12254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44347e+04 -1.50990e+04 -1.25711e+05 3.11938e+04 -9.45172e+04 Temperature Pressure (bar) Constr. rmsd 2.98384e+02 -3.55810e+01 1.91144e-04 DD step 29829999 load imb.: force 20.2% Step Time Lambda 29830000 596600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08022e+03 1.21837e+04 3.23363e+01 7.44067e+01 -9.14230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48230e+04 -1.52135e+04 -1.26089e+05 3.13825e+04 -9.47063e+04 Temperature Pressure (bar) Constr. rmsd 3.00189e+02 -2.27700e+01 1.98279e-04 DD step 29830499 load imb.: force 19.7% Step Time Lambda 29830500 596610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01735e+03 1.23299e+04 2.35112e+01 5.24598e+01 -9.12466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49563e+04 -1.53528e+04 -1.26132e+05 3.12418e+04 -9.48907e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 6.30414e+01 1.93772e-04 DD step 29830999 load imb.: force 20.3% Step Time Lambda 29831000 596620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20992e+03 1.22462e+04 2.01746e+01 7.04769e+01 -9.14493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45566e+04 -1.52359e+04 -1.25695e+05 3.11092e+04 -9.45858e+04 Temperature Pressure (bar) Constr. rmsd 2.97574e+02 5.77960e+01 1.89679e-04 DD step 29831499 load imb.: force 18.5% Step Time Lambda 29831500 596630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09159e+03 1.22299e+04 3.82728e+01 5.88446e+01 -9.11708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47342e+04 -1.51569e+04 -1.25643e+05 3.17011e+04 -9.39422e+04 Temperature Pressure (bar) Constr. rmsd 3.03236e+02 4.83546e+01 1.95744e-04 DD step 29831999 load imb.: force 19.6% Step Time Lambda 29832000 596640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02113e+03 1.23422e+04 2.86856e+01 4.03273e+01 -9.12254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46993e+04 -1.53643e+04 -1.25857e+05 3.16472e+04 -9.42094e+04 Temperature Pressure (bar) Constr. rmsd 3.02721e+02 5.44734e+01 2.03134e-04 DD step 29832499 load imb.: force 19.3% Step Time Lambda 29832500 596650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14482e+03 1.21988e+04 2.38059e+01 8.63853e+01 -9.18277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46121e+04 -1.51831e+04 -1.26169e+05 3.17034e+04 -9.44657e+04 Temperature Pressure (bar) Constr. rmsd 3.03259e+02 3.18687e+00 1.94386e-04 DD step 29832999 load imb.: force 16.7% Step Time Lambda 29833000 596660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15644e+03 1.22316e+04 3.02539e+01 5.05475e+01 -9.10882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.53511e+04 -1.25702e+05 3.10924e+04 -9.46097e+04 Temperature Pressure (bar) Constr. rmsd 2.97414e+02 7.90284e+01 2.00518e-04 DD step 29833499 load imb.: force 20.6% Step Time Lambda 29833500 596670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07688e+03 1.21271e+04 2.82492e+01 6.07414e+01 -9.11776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41473e+04 -1.52315e+04 -1.25263e+05 3.17350e+04 -9.35284e+04 Temperature Pressure (bar) Constr. rmsd 3.03560e+02 2.38058e+01 2.04701e-04 DD step 29833999 load imb.: force 21.2% Step Time Lambda 29834000 596680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97264e+03 1.23828e+04 2.98270e+01 6.50324e+01 -9.11073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48310e+04 -1.52164e+04 -1.25704e+05 3.16777e+04 -9.40266e+04 Temperature Pressure (bar) Constr. rmsd 3.03013e+02 1.66072e+01 2.07343e-04 DD step 29834499 load imb.: force 19.4% Step Time Lambda 29834500 596690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07231e+03 1.23146e+04 2.67532e+01 6.80512e+01 -9.10284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51063e+04 -1.53348e+04 -1.25988e+05 3.12927e+04 -9.46951e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 2.34831e+01 1.93987e-04 DD step 29834999 load imb.: force 16.6% Step Time Lambda 29835000 596700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12032e+03 1.24116e+04 2.80716e+01 6.19844e+01 -9.09060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47367e+04 -1.53806e+04 -1.25401e+05 3.12466e+04 -9.41547e+04 Temperature Pressure (bar) Constr. rmsd 2.98889e+02 -4.51190e+01 1.88151e-04 DD step 29835499 load imb.: force 19.8% Step Time Lambda 29835500 596710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84160e+03 1.22160e+04 2.99180e+01 6.51864e+01 -9.09705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51152e+04 -1.52579e+04 -1.26191e+05 3.08703e+04 -9.53207e+04 Temperature Pressure (bar) Constr. rmsd 2.95290e+02 -4.92397e+01 1.85291e-04 DD step 29835999 load imb.: force 21.1% Step Time Lambda 29836000 596720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09708e+03 1.21930e+04 3.10870e+01 6.94424e+01 -9.08849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46240e+04 -1.52904e+04 -1.25409e+05 3.07610e+04 -9.46477e+04 Temperature Pressure (bar) Constr. rmsd 2.94244e+02 -3.06523e+01 1.91200e-04 DD step 29836499 load imb.: force 18.6% Step Time Lambda 29836500 596730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18864e+03 1.21056e+04 2.04227e+01 6.11582e+01 -9.08766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45310e+04 -1.52969e+04 -1.25329e+05 3.11291e+04 -9.41995e+04 Temperature Pressure (bar) Constr. rmsd 2.97765e+02 6.80574e+01 1.87470e-04 DD step 29836999 load imb.: force 21.3% Step Time Lambda 29837000 596740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21428e+03 1.21920e+04 3.49720e+01 4.96901e+01 -9.10476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43026e+04 -1.52610e+04 -1.25120e+05 3.14109e+04 -9.37093e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 1.57850e+00 2.02106e-04 DD step 29837499 load imb.: force 17.1% Step Time Lambda 29837500 596750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04236e+03 1.20976e+04 3.22600e+01 6.31731e+01 -9.18130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50208e+04 -1.52737e+04 -1.26872e+05 3.12461e+04 -9.56260e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 -1.00527e+02 1.83960e-04 DD step 29837999 load imb.: force 19.6% Step Time Lambda 29838000 596760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10479e+03 1.20792e+04 2.80347e+01 4.69519e+01 -9.12252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47740e+04 -1.52381e+04 -1.25978e+05 3.11684e+04 -9.48100e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 -1.07253e+02 1.98253e-04 DD step 29838499 load imb.: force 18.0% Step Time Lambda 29838500 596770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83491e+03 1.22201e+04 3.34032e+01 6.99498e+01 -9.12197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52254e+04 -1.52029e+04 -1.26490e+05 3.14999e+04 -9.49899e+04 Temperature Pressure (bar) Constr. rmsd 3.01312e+02 8.52214e+01 1.91094e-04 DD step 29838999 load imb.: force 19.6% Step Time Lambda 29839000 596780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09602e+03 1.22678e+04 2.26982e+01 4.81924e+01 -9.17255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52061e+04 -1.52518e+04 -1.26749e+05 3.16076e+04 -9.51411e+04 Temperature Pressure (bar) Constr. rmsd 3.02342e+02 4.20389e+01 2.00938e-04 DD step 29839499 load imb.: force 18.7% Step Time Lambda 29839500 596790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15214e+03 1.22342e+04 2.79117e+01 7.04167e+01 -9.14566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48297e+04 -1.53260e+04 -1.26128e+05 3.15140e+04 -9.46135e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 1.44652e+01 2.01215e-04 DD step 29839999 load imb.: force 17.8% Step Time Lambda 29840000 596800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31914e+03 1.22478e+04 3.06367e+01 7.78611e+01 -9.17079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47507e+04 -1.52368e+04 -1.26020e+05 3.06508e+04 -9.53690e+04 Temperature Pressure (bar) Constr. rmsd 2.93190e+02 3.87538e+01 1.83469e-04 DD step 29840499 load imb.: force 18.9% Step Time Lambda 29840500 596810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18557e+03 1.22500e+04 3.78170e+01 5.32318e+01 -9.13009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48386e+04 -1.53221e+04 -1.25935e+05 3.13533e+04 -9.45816e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 -1.42328e+01 1.91901e-04 DD step 29840999 load imb.: force 18.5% Step Time Lambda 29841000 596820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03116e+03 1.22828e+04 2.26637e+01 7.35836e+01 -9.16909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46363e+04 -1.52892e+04 -1.26206e+05 3.08873e+04 -9.53189e+04 Temperature Pressure (bar) Constr. rmsd 2.95452e+02 -3.08250e+01 1.83795e-04 DD step 29841499 load imb.: force 18.1% Step Time Lambda 29841500 596830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94505e+03 1.21209e+04 2.50842e+01 6.05186e+01 -9.11851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46722e+04 -1.50560e+04 -1.25762e+05 3.11932e+04 -9.45686e+04 Temperature Pressure (bar) Constr. rmsd 2.98378e+02 -4.47712e+00 1.89404e-04 DD step 29841999 load imb.: force 19.7% Step Time Lambda 29842000 596840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96342e+03 1.22516e+04 1.76374e+01 7.28420e+01 -9.07663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48325e+04 -1.52674e+04 -1.25561e+05 3.19213e+04 -9.36394e+04 Temperature Pressure (bar) Constr. rmsd 3.05342e+02 -1.11870e+01 2.00271e-04 DD step 29842499 load imb.: force 17.7% Step Time Lambda 29842500 596850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25410e+03 1.24884e+04 3.09570e+01 5.43245e+01 -9.10254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50351e+04 -1.54513e+04 -1.25684e+05 3.16372e+04 -9.40469e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 -3.17986e+01 1.99600e-04 DD step 29842999 load imb.: force 18.8% Step Time Lambda 29843000 596860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14487e+03 1.22106e+04 3.93211e+01 5.62386e+01 -9.13528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49038e+04 -1.51955e+04 -1.26001e+05 3.16422e+04 -9.43589e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 5.90549e+01 1.92034e-04 DD step 29843499 load imb.: force 20.4% Step Time Lambda 29843500 596870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19156e+03 1.23667e+04 2.41843e+01 7.87927e+01 -9.17074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52382e+04 -1.54038e+04 -1.26688e+05 3.15442e+04 -9.51440e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 2.68442e+01 2.00656e-04 DD step 29843999 load imb.: force 19.8% Step Time Lambda 29844000 596880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90033e+03 1.19754e+04 2.92773e+01 5.29202e+01 -9.11009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44939e+04 -1.52741e+04 -1.25911e+05 3.10679e+04 -9.48431e+04 Temperature Pressure (bar) Constr. rmsd 2.97179e+02 1.31317e+02 1.96548e-04 DD step 29844499 load imb.: force 19.7% Step Time Lambda 29844500 596890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92918e+03 1.21910e+04 1.66856e+01 5.57652e+01 -9.08099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53631e+04 -1.53078e+04 -1.26288e+05 3.14460e+04 -9.48422e+04 Temperature Pressure (bar) Constr. rmsd 3.00796e+02 1.01125e+02 1.94829e-04 DD step 29844999 load imb.: force 18.4% Step Time Lambda 29845000 596900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94150e+03 1.21040e+04 3.13472e+01 5.55638e+01 -9.11390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50133e+04 -1.51527e+04 -1.26173e+05 3.11398e+04 -9.50328e+04 Temperature Pressure (bar) Constr. rmsd 2.97867e+02 1.24519e+02 1.93838e-04 DD step 29845499 load imb.: force 21.3% Step Time Lambda 29845500 596910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10142e+03 1.21946e+04 2.82602e+01 6.69908e+01 -9.14076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49883e+04 -1.54351e+04 -1.26440e+05 3.11132e+04 -9.53266e+04 Temperature Pressure (bar) Constr. rmsd 2.97613e+02 4.83821e+01 1.96974e-04 DD step 29845999 load imb.: force 21.7% Step Time Lambda 29846000 596920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15057e+03 1.21480e+04 4.30587e+01 6.32888e+01 -9.17058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46546e+04 -1.52997e+04 -1.26255e+05 3.19447e+04 -9.43105e+04 Temperature Pressure (bar) Constr. rmsd 3.05566e+02 5.46677e+01 2.05999e-04 DD step 29846499 load imb.: force 18.6% Step Time Lambda 29846500 596930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14604e+03 1.22389e+04 2.62797e+01 7.74831e+01 -9.13992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48063e+04 -1.53522e+04 -1.26069e+05 3.14975e+04 -9.45715e+04 Temperature Pressure (bar) Constr. rmsd 3.01289e+02 3.85811e+00 1.93174e-04 DD step 29846999 load imb.: force 18.2% Step Time Lambda 29847000 596940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00462e+03 1.23246e+04 2.93856e+01 6.45775e+01 -9.16238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49203e+04 -1.52329e+04 -1.26354e+05 3.18438e+04 -9.45102e+04 Temperature Pressure (bar) Constr. rmsd 3.04601e+02 -8.95899e+00 1.97115e-04 DD step 29847499 load imb.: force 16.6% Step Time Lambda 29847500 596950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98860e+03 1.24014e+04 2.81688e+01 6.86787e+01 -9.16191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42985e+04 -1.52926e+04 -1.25723e+05 3.14868e+04 -9.42365e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 6.49155e+01 1.97836e-04 DD step 29847999 load imb.: force 18.6% Step Time Lambda 29848000 596960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12535e+03 1.21318e+04 2.42478e+01 6.56620e+01 -9.13130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50246e+04 -1.53425e+04 -1.26333e+05 3.08971e+04 -9.54359e+04 Temperature Pressure (bar) Constr. rmsd 2.95546e+02 -3.88684e+01 1.89480e-04 DD step 29848499 load imb.: force 17.9% Step Time Lambda 29848500 596970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17591e+03 1.21613e+04 4.04255e+01 5.58384e+01 -9.13839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46549e+04 -1.52499e+04 -1.25855e+05 3.11488e+04 -9.47064e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 -5.07641e+01 2.02342e-04 DD step 29848999 load imb.: force 18.3% Step Time Lambda 29849000 596980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96907e+03 1.22820e+04 3.79667e+01 7.05574e+01 -9.08704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46093e+04 -1.51976e+04 -1.25318e+05 3.15188e+04 -9.37989e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 -1.50098e+01 1.94027e-04 DD step 29849499 load imb.: force 18.9% Step Time Lambda 29849500 596990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11694e+03 1.21794e+04 3.20047e+01 6.11422e+01 -9.10045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51732e+04 -1.54146e+04 -1.26203e+05 3.14720e+04 -9.47309e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 -1.94310e+00 1.96983e-04 DD step 29849999 load imb.: force 18.2% Step Time Lambda 29850000 597000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94975e+03 1.21616e+04 3.12724e+01 5.76938e+01 -9.12866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45696e+04 -1.51539e+04 -1.25810e+05 3.12525e+04 -9.45571e+04 Temperature Pressure (bar) Constr. rmsd 2.98946e+02 -2.64323e+01 1.87955e-04 DD step 29850499 load imb.: force 21.3% Step Time Lambda 29850500 597010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89144e+03 1.19551e+04 3.92127e+01 5.26902e+01 -9.14754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44282e+04 -1.52153e+04 -1.26181e+05 3.09887e+04 -9.51918e+04 Temperature Pressure (bar) Constr. rmsd 2.96422e+02 5.25365e+01 1.89682e-04 DD step 29850999 load imb.: force 19.6% Step Time Lambda 29851000 597020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89043e+03 1.21354e+04 4.52362e+01 8.23071e+01 -9.06423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48946e+04 -1.53042e+04 -1.25688e+05 3.15000e+04 -9.41877e+04 Temperature Pressure (bar) Constr. rmsd 3.01312e+02 3.40988e+01 1.90308e-04 DD step 29851499 load imb.: force 22.5% Step Time Lambda 29851500 597030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97666e+03 1.22908e+04 2.47080e+01 5.92774e+01 -9.05502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48167e+04 -1.53056e+04 -1.25321e+05 3.10175e+04 -9.43037e+04 Temperature Pressure (bar) Constr. rmsd 2.96698e+02 3.11443e+01 1.89797e-04 DD step 29851999 load imb.: force 19.5% Step Time Lambda 29852000 597040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20361e+03 1.22039e+04 3.79855e+01 3.11907e+01 -9.10493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50472e+04 -1.53209e+04 -1.25941e+05 3.15222e+04 -9.44184e+04 Temperature Pressure (bar) Constr. rmsd 3.01525e+02 -2.23752e+01 1.90267e-04 DD step 29852499 load imb.: force 17.9% Step Time Lambda 29852500 597050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12954e+03 1.26678e+04 2.10425e+01 7.09635e+01 -9.10948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46346e+04 -1.53626e+04 -1.25203e+05 3.11621e+04 -9.40406e+04 Temperature Pressure (bar) Constr. rmsd 2.98080e+02 4.56568e+01 1.94604e-04 DD step 29852999 load imb.: force 18.1% Step Time Lambda 29853000 597060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22833e+03 1.21551e+04 3.46881e+01 7.02462e+01 -9.16013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45409e+04 -1.54510e+04 -1.26105e+05 3.15655e+04 -9.45393e+04 Temperature Pressure (bar) Constr. rmsd 3.01939e+02 -2.83602e+01 1.98888e-04 DD step 29853499 load imb.: force 17.9% Step Time Lambda 29853500 597070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13783e+03 1.22654e+04 2.36211e+01 5.06451e+01 -9.08623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51325e+04 -1.52672e+04 -1.25785e+05 3.13952e+04 -9.43894e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 -6.20912e+00 1.99946e-04 DD step 29853999 load imb.: force 18.1% Step Time Lambda 29854000 597080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02315e+03 1.24392e+04 2.20417e+01 8.49622e+01 -9.14714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48024e+04 -1.53565e+04 -1.26061e+05 3.13653e+04 -9.46957e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 -4.78082e+01 1.98935e-04 DD step 29854499 load imb.: force 20.6% Step Time Lambda 29854500 597090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97749e+03 1.23021e+04 1.88513e+01 7.33640e+01 -9.10756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47497e+04 -1.51809e+04 -1.25634e+05 3.09564e+04 -9.46781e+04 Temperature Pressure (bar) Constr. rmsd 2.96113e+02 1.07669e+01 1.91482e-04 DD step 29854999 load imb.: force 18.3% Step Time Lambda 29855000 597100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00453e+03 1.23283e+04 1.61475e+01 4.35635e+01 -9.08162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51665e+04 -1.53181e+04 -1.25908e+05 3.09973e+04 -9.49110e+04 Temperature Pressure (bar) Constr. rmsd 2.96504e+02 8.13735e+00 1.88730e-04 DD step 29855499 load imb.: force 19.5% Step Time Lambda 29855500 597110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05218e+03 1.23216e+04 2.52214e+01 6.71032e+01 -9.07378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54294e+04 -1.54906e+04 -1.26192e+05 3.08798e+04 -9.53118e+04 Temperature Pressure (bar) Constr. rmsd 2.95381e+02 -6.42289e+00 1.91705e-04 DD step 29855999 load imb.: force 18.6% Step Time Lambda 29856000 597120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18766e+03 1.22498e+04 2.10693e+01 5.63098e+01 -9.07200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53476e+04 -1.51956e+04 -1.25748e+05 3.13710e+04 -9.43774e+04 Temperature Pressure (bar) Constr. rmsd 3.00079e+02 1.53389e+01 2.09897e-04 DD step 29856499 load imb.: force 17.9% Step Time Lambda 29856500 597130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21751e+03 1.23815e+04 3.37167e+01 5.70290e+01 -9.06487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54174e+04 -1.52983e+04 -1.25675e+05 3.11408e+04 -9.45338e+04 Temperature Pressure (bar) Constr. rmsd 2.97876e+02 1.19965e+02 2.06654e-04 DD step 29856999 load imb.: force 20.9% Step Time Lambda 29857000 597140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20566e+03 1.22010e+04 2.70928e+01 5.70094e+01 -9.08875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46585e+04 -1.52698e+04 -1.25325e+05 3.13025e+04 -9.40225e+04 Temperature Pressure (bar) Constr. rmsd 2.99423e+02 -1.02330e+02 1.94385e-04 DD step 29857499 load imb.: force 16.6% Step Time Lambda 29857500 597150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20841e+03 1.21752e+04 2.38239e+01 7.26308e+01 -9.10118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47776e+04 -1.52438e+04 -1.25553e+05 3.17130e+04 -9.38402e+04 Temperature Pressure (bar) Constr. rmsd 3.03350e+02 8.11340e+01 1.98319e-04 DD step 29857999 load imb.: force 20.7% Step Time Lambda 29858000 597160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15013e+03 1.21913e+04 3.35463e+01 4.91562e+01 -9.09493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47024e+04 -1.52443e+04 -1.25472e+05 3.14753e+04 -9.39965e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 5.78456e+01 1.98497e-04 DD step 29858499 load imb.: force 23.3% Step Time Lambda 29858500 597170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17012e+03 1.23087e+04 2.02375e+01 7.12635e+01 -9.10197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51078e+04 -1.52900e+04 -1.25847e+05 3.11262e+04 -9.47210e+04 Temperature Pressure (bar) Constr. rmsd 2.97737e+02 2.26704e+01 1.97646e-04 DD step 29858999 load imb.: force 18.3% Step Time Lambda 29859000 597180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21966e+03 1.22791e+04 1.62957e+01 5.53403e+01 -9.07930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44904e+04 -1.52669e+04 -1.24980e+05 3.11883e+04 -9.37915e+04 Temperature Pressure (bar) Constr. rmsd 2.98331e+02 6.37226e+01 1.91036e-04 DD step 29859499 load imb.: force 22.2% Step Time Lambda 29859500 597190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32781e+03 1.25895e+04 3.15343e+01 5.51171e+01 -9.16621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46779e+04 -1.54289e+04 -1.25765e+05 3.14821e+04 -9.42828e+04 Temperature Pressure (bar) Constr. rmsd 3.01142e+02 -1.31463e+02 2.02025e-04 DD step 29859999 load imb.: force 18.0% Step Time Lambda 29860000 597200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14894e+03 1.24168e+04 5.25032e+01 6.58686e+01 -9.10851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51180e+04 -1.52575e+04 -1.25777e+05 3.11703e+04 -9.46063e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 -7.31358e+00 2.19597e-04 DD step 29860499 load imb.: force 22.2% Step Time Lambda 29860500 597210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99749e+03 1.22598e+04 1.74107e+01 4.88905e+01 -9.13588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45606e+04 -1.52888e+04 -1.25885e+05 3.12872e+04 -9.45974e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 8.58152e+01 1.89219e-04 DD step 29860999 load imb.: force 18.6% Step Time Lambda 29861000 597220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13718e+03 1.22667e+04 2.67918e+01 7.18032e+01 -9.09616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49574e+04 -1.53401e+04 -1.25757e+05 3.12695e+04 -9.44871e+04 Temperature Pressure (bar) Constr. rmsd 2.99108e+02 2.82968e+01 1.95396e-04 DD step 29861499 load imb.: force 20.0% Step Time Lambda 29861500 597230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13236e+03 1.22183e+04 2.51176e+01 6.47542e+01 -9.08461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47705e+04 -1.52061e+04 -1.25382e+05 3.18264e+04 -9.35558e+04 Temperature Pressure (bar) Constr. rmsd 3.04435e+02 8.51075e+00 1.86278e-04 DD step 29861999 load imb.: force 19.4% Step Time Lambda 29862000 597240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05521e+03 1.23017e+04 3.83075e+01 4.86816e+01 -9.10160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49390e+04 -1.52815e+04 -1.25793e+05 3.16967e+04 -9.40960e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 -6.83060e+00 1.99612e-04 DD step 29862499 load imb.: force 17.3% Step Time Lambda 29862500 597250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07527e+03 1.21937e+04 2.64575e+01 6.49783e+01 -9.07783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52868e+04 -1.52270e+04 -1.25932e+05 3.12039e+04 -9.47278e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 4.58249e+01 1.95598e-04 DD step 29862999 load imb.: force 19.1% Step Time Lambda 29863000 597260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96190e+03 1.19871e+04 4.10795e+01 5.90921e+01 -9.17573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37874e+04 -1.51937e+04 -1.25689e+05 3.16786e+04 -9.40106e+04 Temperature Pressure (bar) Constr. rmsd 3.03022e+02 5.02746e+01 1.90978e-04 DD step 29863499 load imb.: force 22.3% Step Time Lambda 29863500 597270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07527e+03 1.22348e+04 1.24137e+01 6.07412e+01 -9.15342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44195e+04 -1.52779e+04 -1.25848e+05 3.13602e+04 -9.44882e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 -3.65627e+01 2.02722e-04 DD step 29863999 load imb.: force 17.7% Step Time Lambda 29864000 597280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08132e+03 1.24321e+04 2.16929e+01 6.10404e+01 -9.14318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53299e+04 -1.53277e+04 -1.26493e+05 3.12739e+04 -9.52193e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 -6.59085e+00 1.89954e-04 DD step 29864499 load imb.: force 22.1% Step Time Lambda 29864500 597290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03723e+03 1.22076e+04 3.94722e+01 5.57082e+01 -9.07954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54985e+04 -1.52144e+04 -1.26168e+05 3.10674e+04 -9.51009e+04 Temperature Pressure (bar) Constr. rmsd 2.97175e+02 2.43450e+01 2.11151e-04 DD step 29864999 load imb.: force 19.9% Step Time Lambda 29865000 597300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09147e+03 1.24365e+04 2.12754e+01 5.04154e+01 -9.09918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54163e+04 -1.53044e+04 -1.26113e+05 3.14105e+04 -9.47023e+04 Temperature Pressure (bar) Constr. rmsd 3.00457e+02 -4.19553e+01 2.06222e-04 DD step 29865499 load imb.: force 17.1% Step Time Lambda 29865500 597310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24639e+03 1.21239e+04 3.27955e+01 5.41440e+01 -9.13662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45393e+04 -1.51711e+04 -1.25619e+05 3.16854e+04 -9.39340e+04 Temperature Pressure (bar) Constr. rmsd 3.03087e+02 -5.10436e+01 1.96074e-04 DD step 29865999 load imb.: force 17.0% Step Time Lambda 29866000 597320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24784e+03 1.22476e+04 3.88538e+01 5.62421e+01 -9.14822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50060e+04 -1.53052e+04 -1.26203e+05 3.16005e+04 -9.46023e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 2.24338e+01 2.01629e-04 DD step 29866499 load imb.: force 20.3% Step Time Lambda 29866500 597330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13769e+03 1.22450e+04 3.74995e+01 6.44785e+01 -9.10110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47128e+04 -1.52636e+04 -1.25503e+05 3.16201e+04 -9.38827e+04 Temperature Pressure (bar) Constr. rmsd 3.02461e+02 -5.62631e+01 1.94143e-04 DD step 29866999 load imb.: force 16.7% Step Time Lambda 29867000 597340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09447e+03 1.19980e+04 3.00892e+01 7.18089e+01 -9.14832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45621e+04 -1.50870e+04 -1.25938e+05 3.15662e+04 -9.43717e+04 Temperature Pressure (bar) Constr. rmsd 3.01946e+02 -3.16031e+01 1.95496e-04 DD step 29867499 load imb.: force 18.4% Step Time Lambda 29867500 597350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18592e+03 1.23388e+04 2.72740e+01 5.49563e+01 -9.10289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43258e+04 -1.52856e+04 -1.25033e+05 3.14127e+04 -9.36206e+04 Temperature Pressure (bar) Constr. rmsd 3.00478e+02 6.43061e+01 1.98324e-04 DD step 29867999 load imb.: force 16.5% Step Time Lambda 29868000 597360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16907e+03 1.23685e+04 2.73490e+01 6.24942e+01 -9.06067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60215e+04 -1.54207e+04 -1.26422e+05 3.12276e+04 -9.51939e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 1.71391e+02 1.95927e-04 DD step 29868499 load imb.: force 18.3% Step Time Lambda 29868500 597370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09776e+03 1.22009e+04 4.13368e+01 6.26432e+01 -9.09743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45549e+04 -1.51982e+04 -1.25325e+05 3.15268e+04 -9.37980e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 -6.87196e+01 2.03456e-04 DD step 29868999 load imb.: force 20.4% Step Time Lambda 29869000 597380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05150e+03 1.21178e+04 2.34416e+01 5.21350e+01 -9.06285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48375e+04 -1.52647e+04 -1.25486e+05 3.12068e+04 -9.42790e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 -1.04878e+02 2.06431e-04 DD step 29869499 load imb.: force 19.6% Step Time Lambda 29869500 597390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04785e+03 1.21695e+04 2.88843e+01 9.35931e+01 -9.09924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48016e+04 -1.52128e+04 -1.25667e+05 3.13863e+04 -9.42807e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 3.69193e+01 2.08101e-04 DD step 29869999 load imb.: force 18.5% Step Time Lambda 29870000 597400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13763e+03 1.22052e+04 3.02401e+01 6.74162e+01 -9.09063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52579e+04 -1.53275e+04 -1.26051e+05 3.08151e+04 -9.52361e+04 Temperature Pressure (bar) Constr. rmsd 2.94762e+02 9.98947e+01 1.88776e-04 DD step 29870499 load imb.: force 18.8% Step Time Lambda 29870500 597410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31883e+03 1.21587e+04 1.77309e+01 3.80985e+01 -9.13112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39812e+04 -1.53503e+04 -1.25109e+05 3.12753e+04 -9.38341e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 -2.65176e+01 1.89208e-04 DD step 29870999 load imb.: force 22.5% Step Time Lambda 29871000 597420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07836e+03 1.21380e+04 4.41077e+01 6.87712e+01 -9.07940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47853e+04 -1.52220e+04 -1.25472e+05 3.15256e+04 -9.39466e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 -2.21504e+01 1.82118e-04 DD step 29871499 load imb.: force 18.7% Step Time Lambda 29871500 597430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92267e+03 1.23890e+04 1.73910e+01 5.53327e+01 -9.10058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52349e+04 -1.53729e+04 -1.26229e+05 3.16011e+04 -9.46281e+04 Temperature Pressure (bar) Constr. rmsd 3.02280e+02 -8.32447e+00 2.10495e-04 DD step 29871999 load imb.: force 19.8% Step Time Lambda 29872000 597440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13603e+03 1.23183e+04 3.14489e+01 7.61788e+01 -9.09157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47027e+04 -1.53326e+04 -1.25389e+05 3.13367e+04 -9.40524e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 -7.05432e+01 1.88014e-04 DD step 29872499 load imb.: force 19.9% Step Time Lambda 29872500 597450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03111e+03 1.22269e+04 2.61046e+01 7.02472e+01 -9.12275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45195e+04 -1.51372e+04 -1.25530e+05 3.12846e+04 -9.42453e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 9.22316e+00 1.83440e-04 DD step 29872999 load imb.: force 19.2% Step Time Lambda 29873000 597460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00854e+03 1.21178e+04 3.39497e+01 5.99873e+01 -9.15403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50205e+04 -1.52205e+04 -1.26561e+05 3.12526e+04 -9.53085e+04 Temperature Pressure (bar) Constr. rmsd 2.98946e+02 1.29844e+02 1.87808e-04 DD step 29873499 load imb.: force 21.4% Step Time Lambda 29873500 597470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13758e+03 1.22497e+04 2.21251e+01 5.50645e+01 -9.15491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42451e+04 -1.53931e+04 -1.25723e+05 3.14457e+04 -9.42772e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 -6.37372e+00 1.91989e-04 DD step 29873999 load imb.: force 21.9% Step Time Lambda 29874000 597480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97095e+03 1.22487e+04 2.38185e+01 5.31493e+01 -9.09791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50725e+04 -1.51816e+04 -1.25937e+05 3.14744e+04 -9.44622e+04 Temperature Pressure (bar) Constr. rmsd 3.01068e+02 -7.88477e+01 1.90618e-04 DD step 29874499 load imb.: force 19.6% Step Time Lambda 29874500 597490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22579e+03 1.20599e+04 2.79359e+01 3.44601e+01 -9.20059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44318e+04 -1.52049e+04 -1.26294e+05 3.17492e+04 -9.45451e+04 Temperature Pressure (bar) Constr. rmsd 3.03697e+02 -2.35334e+01 2.03818e-04 DD step 29874999 load imb.: force 19.0% Step Time Lambda 29875000 597500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12191e+03 1.21952e+04 5.54387e+01 4.82843e+01 -9.11816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43569e+04 -1.53412e+04 -1.25459e+05 3.17448e+04 -9.37141e+04 Temperature Pressure (bar) Constr. rmsd 3.03654e+02 -1.68250e+01 1.88998e-04 DD step 29875499 load imb.: force 20.2% Step Time Lambda 29875500 597510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02421e+03 1.21505e+04 2.01889e+01 4.62375e+01 -9.12173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53384e+04 -1.53814e+04 -1.26696e+05 3.11790e+04 -9.55170e+04 Temperature Pressure (bar) Constr. rmsd 2.98242e+02 -8.43641e+01 2.02243e-04 DD step 29875999 load imb.: force 19.2% Step Time Lambda 29876000 597520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06013e+03 1.20122e+04 1.98783e+01 5.71724e+01 -9.13330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45176e+04 -1.51670e+04 -1.25868e+05 3.10949e+04 -9.47733e+04 Temperature Pressure (bar) Constr. rmsd 2.97438e+02 3.76912e+00 1.95483e-04 DD step 29876499 load imb.: force 17.8% Step Time Lambda 29876500 597530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03798e+03 1.22625e+04 2.83734e+01 6.20262e+01 -9.14003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47410e+04 -1.52109e+04 -1.25961e+05 3.14353e+04 -9.45260e+04 Temperature Pressure (bar) Constr. rmsd 3.00694e+02 5.69014e+00 1.96568e-04 DD step 29876999 load imb.: force 19.6% Step Time Lambda 29877000 597540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04976e+03 1.23186e+04 2.20181e+01 5.55600e+01 -9.15181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49417e+04 -1.52007e+04 -1.26215e+05 3.06606e+04 -9.55540e+04 Temperature Pressure (bar) Constr. rmsd 2.93283e+02 2.24012e+01 1.90748e-04 DD step 29877499 load imb.: force 18.0% Step Time Lambda 29877500 597550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95068e+03 1.23175e+04 2.89284e+01 7.10432e+01 -9.09961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46658e+04 -1.53082e+04 -1.25602e+05 3.12372e+04 -9.43647e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 -2.00995e+01 1.86271e-04 DD step 29877999 load imb.: force 21.8% Step Time Lambda 29878000 597560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08679e+03 1.20644e+04 3.57474e+01 7.78727e+01 -9.06188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48091e+04 -1.52697e+04 -1.25433e+05 3.14341e+04 -9.39987e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 1.36483e+02 1.89595e-04 DD step 29878499 load imb.: force 20.2% Step Time Lambda 29878500 597570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13175e+03 1.22578e+04 4.09158e+01 5.40722e+01 -9.13141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47224e+04 -1.53077e+04 -1.25860e+05 3.08130e+04 -9.50467e+04 Temperature Pressure (bar) Constr. rmsd 2.94741e+02 8.57047e+00 1.87696e-04 DD step 29878999 load imb.: force 19.0% Step Time Lambda 29879000 597580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24787e+03 1.22175e+04 2.53673e+01 5.03621e+01 -9.07280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46009e+04 -1.53546e+04 -1.25142e+05 3.11622e+04 -9.39801e+04 Temperature Pressure (bar) Constr. rmsd 2.98082e+02 -3.60393e+01 2.05073e-04 DD step 29879499 load imb.: force 19.2% Step Time Lambda 29879500 597590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42397e+03 1.22897e+04 3.76355e+01 7.23333e+01 -9.13639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47750e+04 -1.52686e+04 -1.25584e+05 3.08995e+04 -9.46843e+04 Temperature Pressure (bar) Constr. rmsd 2.95569e+02 -3.38404e+00 1.87291e-04 DD step 29879999 load imb.: force 20.5% Step Time Lambda 29880000 597600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15408e+03 1.22083e+04 2.23413e+01 5.22402e+01 -9.12321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47709e+04 -1.52633e+04 -1.25829e+05 3.11194e+04 -9.47099e+04 Temperature Pressure (bar) Constr. rmsd 2.97672e+02 6.73936e+00 2.00987e-04 DD step 29880499 load imb.: force 19.8% Step Time Lambda 29880500 597610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22865e+03 1.21352e+04 3.26614e+01 8.67131e+01 -9.08143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39710e+04 -1.51233e+04 -1.24425e+05 3.09732e+04 -9.34522e+04 Temperature Pressure (bar) Constr. rmsd 2.96273e+02 1.10372e-03 1.87289e-04 DD step 29880999 load imb.: force 17.2% Step Time Lambda 29881000 597620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03161e+03 1.24535e+04 3.60899e+01 6.25809e+01 -9.08284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51121e+04 -1.53314e+04 -1.25688e+05 3.14260e+04 -9.42622e+04 Temperature Pressure (bar) Constr. rmsd 3.00605e+02 -7.17211e+01 1.92181e-04 DD step 29881499 load imb.: force 18.2% Step Time Lambda 29881500 597630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10244e+03 1.20931e+04 2.92248e+01 5.82139e+01 -9.13286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39581e+04 -1.51968e+04 -1.25201e+05 3.18175e+04 -9.33831e+04 Temperature Pressure (bar) Constr. rmsd 3.04350e+02 -6.42094e+00 2.06904e-04 DD step 29881999 load imb.: force 17.7% Step Time Lambda 29882000 597640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00999e+03 1.20161e+04 3.32401e+01 6.41744e+01 -9.14295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43983e+04 -1.52070e+04 -1.25911e+05 3.14010e+04 -9.45103e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 2.89736e+01 2.00234e-04 DD step 29882499 load imb.: force 20.2% Step Time Lambda 29882500 597650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06057e+03 1.23402e+04 4.57340e+01 5.16056e+01 -9.09901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49199e+04 -1.53389e+04 -1.25751e+05 3.12586e+04 -9.44922e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 -4.44109e+01 1.95179e-04 DD step 29882999 load imb.: force 20.9% Step Time Lambda 29883000 597660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02760e+03 1.22003e+04 2.78902e+01 4.92343e+01 -9.16112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45937e+04 -1.52375e+04 -1.26137e+05 3.14870e+04 -9.46505e+04 Temperature Pressure (bar) Constr. rmsd 3.01188e+02 -6.42802e+00 2.04211e-04 DD step 29883499 load imb.: force 20.8% Step Time Lambda 29883500 597670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01870e+03 1.22526e+04 1.64355e+01 5.93768e+01 -9.04090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46725e+04 -1.52977e+04 -1.25032e+05 3.12734e+04 -9.37586e+04 Temperature Pressure (bar) Constr. rmsd 2.99145e+02 -2.16997e+01 2.01137e-04 DD step 29883999 load imb.: force 19.9% Step Time Lambda 29884000 597680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98500e+03 1.23954e+04 3.02856e+01 5.51558e+01 -9.14090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51627e+04 -1.53899e+04 -1.26496e+05 3.13803e+04 -9.51155e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 1.43075e+01 1.91984e-04 DD step 29884499 load imb.: force 22.0% Step Time Lambda 29884500 597690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08467e+03 1.21310e+04 3.32013e+01 5.33703e+01 -9.19397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45017e+04 -1.51799e+04 -1.26319e+05 3.10291e+04 -9.52899e+04 Temperature Pressure (bar) Constr. rmsd 2.96809e+02 2.50690e+01 1.96469e-04 DD step 29884999 load imb.: force 22.6% Step Time Lambda 29885000 597700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03056e+03 1.21084e+04 3.97827e+01 6.79859e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45101e+04 -1.52254e+04 -1.25618e+05 3.07673e+04 -9.48502e+04 Temperature Pressure (bar) Constr. rmsd 2.94304e+02 -7.58410e+01 1.91983e-04 DD step 29885499 load imb.: force 18.5% Step Time Lambda 29885500 597710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88789e+03 1.24116e+04 3.57228e+01 4.85849e+01 -9.08786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52231e+04 -1.52556e+04 -1.25973e+05 3.10231e+04 -9.49504e+04 Temperature Pressure (bar) Constr. rmsd 2.96751e+02 4.63754e+01 2.00743e-04 DD step 29885999 load imb.: force 20.7% Step Time Lambda 29886000 597720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00592e+03 1.22690e+04 3.07222e+01 8.28291e+01 -9.13660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43085e+04 -1.51041e+04 -1.25390e+05 3.14301e+04 -9.39601e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 1.34346e+01 1.97997e-04 DD step 29886499 load imb.: force 18.1% Step Time Lambda 29886500 597730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08394e+03 1.23851e+04 1.94638e+01 5.86526e+01 -9.11549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51613e+04 -1.52606e+04 -1.26030e+05 3.18825e+04 -9.41471e+04 Temperature Pressure (bar) Constr. rmsd 3.04972e+02 -2.37172e+01 2.03879e-04 DD step 29886999 load imb.: force 19.1% Step Time Lambda 29887000 597740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19788e+03 1.20497e+04 2.46835e+01 8.07756e+01 -9.11440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40167e+04 -1.51407e+04 -1.24948e+05 3.13282e+04 -9.36201e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 -1.40376e+01 1.96888e-04 DD step 29887499 load imb.: force 17.9% Step Time Lambda 29887500 597750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13141e+03 1.22309e+04 3.16788e+01 7.24375e+01 -9.10660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42980e+04 -1.51398e+04 -1.25037e+05 3.08739e+04 -9.41634e+04 Temperature Pressure (bar) Constr. rmsd 2.95324e+02 -1.09649e+02 1.88847e-04 DD step 29887999 load imb.: force 19.5% Step Time Lambda 29888000 597760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05651e+03 1.22913e+04 2.48629e+01 6.39028e+01 -9.16269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49813e+04 -1.51067e+04 -1.26278e+05 3.11584e+04 -9.51199e+04 Temperature Pressure (bar) Constr. rmsd 2.98046e+02 -5.46363e+01 1.90795e-04 DD step 29888499 load imb.: force 18.8% Step Time Lambda 29888500 597770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06901e+03 1.21145e+04 3.89226e+01 6.16645e+01 -9.12642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51068e+04 -1.52106e+04 -1.26297e+05 3.15921e+04 -9.47053e+04 Temperature Pressure (bar) Constr. rmsd 3.02194e+02 5.84705e+01 1.92448e-04 DD step 29888999 load imb.: force 20.7% Step Time Lambda 29889000 597780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02442e+03 1.22909e+04 2.82392e+01 5.88595e+01 -9.10627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45363e+04 -1.51678e+04 -1.25364e+05 3.12646e+04 -9.40997e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 -9.32516e+01 1.90260e-04 DD step 29889499 load imb.: force 19.2% Step Time Lambda 29889500 597790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95392e+03 1.22442e+04 3.00468e+01 6.61280e+01 -9.09756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48515e+04 -1.52023e+04 -1.25735e+05 3.13892e+04 -9.43460e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 -5.22784e+01 2.08326e-04 DD step 29889999 load imb.: force 21.9% Step Time Lambda 29890000 597800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80401e+03 1.22285e+04 2.80834e+01 6.17072e+01 -9.10029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45042e+04 -1.51171e+04 -1.25502e+05 3.13398e+04 -9.41621e+04 Temperature Pressure (bar) Constr. rmsd 2.99780e+02 2.37758e+01 1.95539e-04 DD step 29890499 load imb.: force 21.8% Step Time Lambda 29890500 597810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22108e+03 1.21481e+04 3.31950e+01 4.54895e+01 -9.11038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47753e+04 -1.52515e+04 -1.25683e+05 3.10489e+04 -9.46338e+04 Temperature Pressure (bar) Constr. rmsd 2.96997e+02 -9.78504e+00 1.93049e-04 DD step 29890999 load imb.: force 17.4% Step Time Lambda 29891000 597820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10524e+03 1.20359e+04 3.85858e+01 6.37381e+01 -9.06898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46869e+04 -1.51439e+04 -1.25277e+05 3.13592e+04 -9.39179e+04 Temperature Pressure (bar) Constr. rmsd 2.99966e+02 1.26058e+02 1.93138e-04 DD step 29891499 load imb.: force 19.3% Step Time Lambda 29891500 597830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97363e+03 1.22357e+04 1.96144e+01 4.84596e+01 -9.08318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47857e+04 -1.52395e+04 -1.25580e+05 3.13876e+04 -9.41919e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 5.24614e+00 1.90362e-04 DD step 29891999 load imb.: force 20.5% Step Time Lambda 29892000 597840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05262e+03 1.21875e+04 2.15829e+01 9.52007e+01 -9.10351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44873e+04 -1.52043e+04 -1.25370e+05 3.16372e+04 -9.37326e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 2.76720e+01 2.01366e-04 DD step 29892499 load imb.: force 17.1% Step Time Lambda 29892500 597850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12643e+03 1.23682e+04 3.58760e+01 8.61504e+01 -9.11609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54653e+04 -1.53689e+04 -1.26378e+05 3.11631e+04 -9.52153e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 -2.09922e+01 1.84748e-04 DD step 29892999 load imb.: force 17.8% Step Time Lambda 29893000 597860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06580e+03 1.22895e+04 3.10374e+01 6.04857e+01 -9.13174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52612e+04 -1.52985e+04 -1.26430e+05 3.13109e+04 -9.51193e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 5.28461e+01 2.08204e-04 DD step 29893499 load imb.: force 18.4% Step Time Lambda 29893500 597870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97435e+03 1.20549e+04 4.23894e+01 5.33319e+01 -9.08995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49263e+04 -1.51952e+04 -1.25896e+05 3.18026e+04 -9.40934e+04 Temperature Pressure (bar) Constr. rmsd 3.04208e+02 1.63194e+01 2.09582e-04 DD step 29893999 load imb.: force 17.0% Step Time Lambda 29894000 597880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95482e+03 1.23039e+04 3.37408e+01 5.86900e+01 -9.11037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46306e+04 -1.53156e+04 -1.25699e+05 3.15022e+04 -9.41965e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 -1.84081e+01 1.90332e-04 DD step 29894499 load imb.: force 18.9% Step Time Lambda 29894500 597890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08551e+03 1.20047e+04 3.49452e+01 6.53025e+01 -9.05921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40527e+04 -1.50273e+04 -1.24482e+05 3.10583e+04 -9.34233e+04 Temperature Pressure (bar) Constr. rmsd 2.97088e+02 -4.16967e+01 1.91935e-04 DD step 29894999 load imb.: force 21.8% Step Time Lambda 29895000 597900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04858e+03 1.23278e+04 2.41835e+01 8.38291e+01 -9.12209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53268e+04 -1.52848e+04 -1.26348e+05 3.12328e+04 -9.51152e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 5.72117e+01 1.98023e-04 DD step 29895499 load imb.: force 19.5% Step Time Lambda 29895500 597910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92718e+03 1.23672e+04 4.54182e+01 5.22026e+01 -9.07269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51605e+04 -1.51665e+04 -1.25662e+05 3.13612e+04 -9.43005e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 7.09146e+01 1.89799e-04 DD step 29895999 load imb.: force 17.9% Step Time Lambda 29896000 597920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94325e+03 1.23403e+04 2.49920e+01 4.69754e+01 -9.10839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46058e+04 -1.51422e+04 -1.25476e+05 3.13078e+04 -9.41686e+04 Temperature Pressure (bar) Constr. rmsd 2.99474e+02 -4.88969e+01 1.93086e-04 DD step 29896499 load imb.: force 18.4% Step Time Lambda 29896500 597930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02326e+03 1.21318e+04 3.48688e+01 8.53272e+01 -9.06340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49150e+04 -1.53292e+04 -1.25603e+05 3.12905e+04 -9.43125e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 1.47302e+01 1.94103e-04 DD step 29896999 load imb.: force 20.3% Step Time Lambda 29897000 597940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14806e+03 1.21994e+04 2.80233e+01 6.07440e+01 -9.11717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44961e+04 -1.52705e+04 -1.25502e+05 3.17527e+04 -9.37494e+04 Temperature Pressure (bar) Constr. rmsd 3.03730e+02 1.69444e+01 2.00775e-04 DD step 29897499 load imb.: force 23.4% Step Time Lambda 29897500 597950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21069e+03 1.22768e+04 4.99969e+01 7.87350e+01 -9.14431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54747e+04 -1.52993e+04 -1.26601e+05 3.16449e+04 -9.49559e+04 Temperature Pressure (bar) Constr. rmsd 3.02699e+02 8.34689e+01 1.92133e-04 DD step 29897999 load imb.: force 19.0% Step Time Lambda 29898000 597960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95334e+03 1.23522e+04 4.43011e+01 5.45917e+01 -9.12782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51877e+04 -1.52924e+04 -1.26354e+05 3.17822e+04 -9.45717e+04 Temperature Pressure (bar) Constr. rmsd 3.04012e+02 4.31308e+01 1.97552e-04 DD step 29898499 load imb.: force 18.7% Step Time Lambda 29898500 597970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14825e+03 1.23218e+04 2.35500e+01 6.60410e+01 -9.17147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44821e+04 -1.54102e+04 -1.26047e+05 3.12216e+04 -9.48257e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 -8.22539e+01 2.02444e-04 DD step 29898999 load imb.: force 18.7% Step Time Lambda 29899000 597980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16028e+03 1.21725e+04 3.84834e+01 4.30123e+01 -9.12361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47376e+04 -1.53185e+04 -1.25878e+05 3.12982e+04 -9.45798e+04 Temperature Pressure (bar) Constr. rmsd 2.99382e+02 2.15339e+01 1.86781e-04 DD step 29899499 load imb.: force 17.8% Step Time Lambda 29899500 597990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00397e+03 1.24608e+04 1.67039e+01 5.68924e+01 -9.09978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55545e+04 -1.54545e+04 -1.26468e+05 3.14224e+04 -9.50461e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -4.68832e+01 2.00685e-04 DD step 29899999 load imb.: force 17.9% Step Time Lambda 29900000 598000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99413e+03 1.24031e+04 1.37103e+01 4.53909e+01 -9.11664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48018e+04 -1.52132e+04 -1.25725e+05 3.10181e+04 -9.47070e+04 Temperature Pressure (bar) Constr. rmsd 2.96703e+02 -2.12646e+01 2.01540e-04 DD step 29900499 load imb.: force 18.9% Step Time Lambda 29900500 598010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23978e+03 1.22757e+04 2.94930e+01 6.89477e+01 -9.13848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43621e+04 -1.52968e+04 -1.25430e+05 3.15339e+04 -9.38958e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 9.16347e+00 1.97028e-04 DD step 29900999 load imb.: force 16.8% Step Time Lambda 29901000 598020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13074e+03 1.22878e+04 4.16550e+01 6.58698e+01 -9.10472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50520e+04 -1.52951e+04 -1.25868e+05 3.15178e+04 -9.43505e+04 Temperature Pressure (bar) Constr. rmsd 3.01483e+02 -6.61584e+00 1.99545e-04 DD step 29901499 load imb.: force 19.0% Step Time Lambda 29901500 598030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26016e+03 1.23370e+04 2.08203e+01 5.98737e+01 -9.13012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49651e+04 -1.53484e+04 -1.25937e+05 3.17120e+04 -9.42248e+04 Temperature Pressure (bar) Constr. rmsd 3.03341e+02 -7.70301e+01 2.06246e-04 DD step 29901999 load imb.: force 21.6% Step Time Lambda 29902000 598040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07564e+03 1.22623e+04 3.66695e+01 4.75549e+01 -9.11061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54169e+04 -1.52887e+04 -1.26390e+05 3.14412e+04 -9.49484e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 2.75043e+01 1.88203e-04 DD step 29902499 load imb.: force 19.7% Step Time Lambda 29902500 598050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11380e+03 1.19780e+04 4.34655e+01 3.72631e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44017e+04 -1.52049e+04 -1.25653e+05 3.14823e+04 -9.41704e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 2.13629e+01 1.85483e-04 DD step 29902999 load imb.: force 21.6% Step Time Lambda 29903000 598060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98946e+03 1.21133e+04 4.35435e+01 6.22744e+01 -9.08211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46071e+04 -1.51685e+04 -1.25388e+05 3.16819e+04 -9.37061e+04 Temperature Pressure (bar) Constr. rmsd 3.03053e+02 1.87177e+01 1.98296e-04 DD step 29903499 load imb.: force 18.3% Step Time Lambda 29903500 598070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19572e+03 1.21521e+04 3.36266e+01 3.53142e+01 -9.13655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44523e+04 -1.51467e+04 -1.25548e+05 3.09051e+04 -9.46426e+04 Temperature Pressure (bar) Constr. rmsd 2.95623e+02 -4.09259e+01 1.92894e-04 DD step 29903999 load imb.: force 19.5% Step Time Lambda 29904000 598080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08228e+03 1.22821e+04 2.66585e+01 5.71008e+01 -9.11011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47215e+04 -1.53550e+04 -1.25730e+05 3.15412e+04 -9.41884e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 -5.35307e+00 2.03541e-04 DD step 29904499 load imb.: force 19.8% Step Time Lambda 29904500 598090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37173e+03 1.23975e+04 2.65970e+01 6.61665e+01 -9.11225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51170e+04 -1.53971e+04 -1.25775e+05 3.17494e+04 -9.40252e+04 Temperature Pressure (bar) Constr. rmsd 3.03699e+02 -5.16907e+01 2.00754e-04 DD step 29904999 load imb.: force 21.0% Step Time Lambda 29905000 598100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14707e+03 1.24592e+04 2.68361e+01 9.04880e+01 -9.08546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50772e+04 -1.52947e+04 -1.25503e+05 3.12008e+04 -9.43020e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 1.96519e+01 2.01181e-04 DD step 29905499 load imb.: force 18.3% Step Time Lambda 29905500 598110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03085e+03 1.21557e+04 1.47793e+01 6.61414e+01 -9.14717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47084e+04 -1.52235e+04 -1.26136e+05 3.05084e+04 -9.56276e+04 Temperature Pressure (bar) Constr. rmsd 2.91828e+02 -5.00671e+01 1.98506e-04 DD step 29905999 load imb.: force 18.1% Step Time Lambda 29906000 598120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13003e+03 1.21988e+04 2.68752e+01 6.48694e+01 -9.06128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46540e+04 -1.52969e+04 -1.25143e+05 3.13559e+04 -9.37872e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 -2.66350e+01 1.95230e-04 DD step 29906499 load imb.: force 17.7% Step Time Lambda 29906500 598130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01466e+03 1.19956e+04 2.80726e+01 7.13254e+01 -9.11279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41888e+04 -1.50825e+04 -1.25290e+05 3.12912e+04 -9.39983e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 5.17067e+01 2.01330e-04 DD step 29906999 load imb.: force 20.2% Step Time Lambda 29907000 598140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02326e+03 1.22060e+04 3.15614e+01 8.05039e+01 -9.12096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45671e+04 -1.54164e+04 -1.25852e+05 3.15550e+04 -9.42969e+04 Temperature Pressure (bar) Constr. rmsd 3.01839e+02 -5.98222e+01 1.84840e-04 DD step 29907499 load imb.: force 19.8% Step Time Lambda 29907500 598150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23998e+03 1.22806e+04 2.54696e+01 6.88377e+01 -9.09474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44189e+04 -1.53194e+04 -1.25071e+05 3.16628e+04 -9.34080e+04 Temperature Pressure (bar) Constr. rmsd 3.02870e+02 6.44538e+01 1.91553e-04 DD step 29907999 load imb.: force 18.0% Step Time Lambda 29908000 598160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07498e+03 1.22280e+04 1.63963e+01 8.14374e+01 -9.05459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42009e+04 -1.52194e+04 -1.24565e+05 3.12552e+04 -9.33101e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 -1.78297e+01 2.10499e-04 DD step 29908499 load imb.: force 19.2% Step Time Lambda 29908500 598170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05262e+03 1.23508e+04 2.50257e+01 4.35060e+01 -9.13930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52673e+04 -1.53633e+04 -1.26552e+05 3.14831e+04 -9.50686e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 7.94038e+01 2.10760e-04 DD step 29908999 load imb.: force 18.5% Step Time Lambda 29909000 598180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16661e+03 1.23198e+04 3.25550e+01 7.50082e+01 -9.14969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43984e+04 -1.53307e+04 -1.25632e+05 3.14097e+04 -9.42223e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 -9.43251e+01 2.08628e-04 DD step 29909499 load imb.: force 17.6% Step Time Lambda 29909500 598190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05120e+03 1.20416e+04 3.84600e+01 6.01956e+01 -9.12449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39808e+04 -1.50098e+04 -1.25044e+05 3.14558e+04 -9.35882e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 2.41977e+01 1.90108e-04 DD step 29909999 load imb.: force 20.6% Step Time Lambda 29910000 598200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95724e+03 1.22815e+04 2.22375e+01 6.28961e+01 -9.11078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48403e+04 -1.54502e+04 -1.26074e+05 3.16196e+04 -9.44548e+04 Temperature Pressure (bar) Constr. rmsd 3.02457e+02 -6.27923e+01 1.91786e-04 DD step 29910499 load imb.: force 21.2% Step Time Lambda 29910500 598210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07141e+03 1.20618e+04 3.09536e+01 5.13061e+01 -9.08582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48587e+04 -1.52902e+04 -1.25792e+05 3.13470e+04 -9.44446e+04 Temperature Pressure (bar) Constr. rmsd 2.99850e+02 6.02496e+01 1.90469e-04 DD step 29910999 load imb.: force 19.9% Step Time Lambda 29911000 598220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88906e+03 1.21769e+04 3.13776e+01 6.75749e+01 -9.09142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48983e+04 -1.51059e+04 -1.25754e+05 3.17549e+04 -9.39986e+04 Temperature Pressure (bar) Constr. rmsd 3.03751e+02 5.12229e+01 2.02184e-04 DD step 29911499 load imb.: force 19.4% Step Time Lambda 29911500 598230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04190e+03 1.22711e+04 4.17054e+01 7.94291e+01 -9.11826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56029e+04 -1.53571e+04 -1.26708e+05 3.11096e+04 -9.55988e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 -1.57899e+00 1.92388e-04 DD step 29911999 load imb.: force 21.0% Step Time Lambda 29912000 598240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11859e+03 1.23430e+04 3.37970e+01 5.52032e+01 -9.13821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51233e+04 -1.52962e+04 -1.26251e+05 3.14690e+04 -9.47820e+04 Temperature Pressure (bar) Constr. rmsd 3.01016e+02 7.61917e+01 1.97028e-04 DD step 29912499 load imb.: force 19.2% Step Time Lambda 29912500 598250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05825e+03 1.24018e+04 2.67553e+01 5.31687e+01 -9.14263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50838e+04 -1.54053e+04 -1.26375e+05 3.17923e+04 -9.45831e+04 Temperature Pressure (bar) Constr. rmsd 3.04109e+02 3.95596e+00 1.99110e-04 DD step 29912999 load imb.: force 16.9% Step Time Lambda 29913000 598260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20404e+03 1.23353e+04 5.88718e+01 5.03453e+01 -9.10995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49651e+04 -1.53604e+04 -1.25776e+05 3.09431e+04 -9.48334e+04 Temperature Pressure (bar) Constr. rmsd 2.95985e+02 2.03122e+01 1.87679e-04 DD step 29913499 load imb.: force 18.2% Step Time Lambda 29913500 598270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16553e+03 1.23084e+04 2.13532e+01 5.47660e+01 -9.10722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53597e+04 -1.52520e+04 -1.26134e+05 3.13885e+04 -9.47454e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 5.17622e+01 1.96076e-04 DD step 29913999 load imb.: force 21.5% Step Time Lambda 29914000 598280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06298e+03 1.21865e+04 4.49512e+01 5.46678e+01 -9.08079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50534e+04 -1.52971e+04 -1.25809e+05 3.13202e+04 -9.44891e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 2.27522e+01 1.95917e-04 DD step 29914499 load imb.: force 22.6% Step Time Lambda 29914500 598290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09967e+03 1.24615e+04 2.14212e+01 5.48221e+01 -9.11290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50638e+04 -1.54590e+04 -1.26014e+05 3.14889e+04 -9.45254e+04 Temperature Pressure (bar) Constr. rmsd 3.01207e+02 4.24246e+01 1.92778e-04 DD step 29914999 load imb.: force 20.4% Step Time Lambda 29915000 598300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94298e+03 1.19788e+04 3.72179e+01 7.77157e+01 -9.12221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48289e+04 -1.52214e+04 -1.26236e+05 3.16316e+04 -9.46041e+04 Temperature Pressure (bar) Constr. rmsd 3.02572e+02 7.24514e+00 2.02684e-04 DD step 29915499 load imb.: force 17.5% Step Time Lambda 29915500 598310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06623e+03 1.19669e+04 4.26444e+01 5.51562e+01 -9.15687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43744e+04 -1.51243e+04 -1.25936e+05 3.12928e+04 -9.46437e+04 Temperature Pressure (bar) Constr. rmsd 2.99331e+02 5.22482e+01 2.13720e-04 DD step 29915999 load imb.: force 18.8% Step Time Lambda 29916000 598320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04028e+03 1.23365e+04 2.75467e+01 6.00555e+01 -9.14125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51907e+04 -1.53212e+04 -1.26460e+05 3.07249e+04 -9.57351e+04 Temperature Pressure (bar) Constr. rmsd 2.93898e+02 -2.26395e+01 1.97507e-04 DD step 29916499 load imb.: force 21.1% Step Time Lambda 29916500 598330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25831e+03 1.22680e+04 3.19185e+01 5.20794e+01 -9.17155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51610e+04 -1.53266e+04 -1.26593e+05 3.16530e+04 -9.49398e+04 Temperature Pressure (bar) Constr. rmsd 3.02776e+02 2.39162e+01 2.02277e-04 DD step 29916999 load imb.: force 18.7% Step Time Lambda 29917000 598340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19836e+03 1.21770e+04 5.03432e+01 6.43674e+01 -9.09657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47774e+04 -1.53864e+04 -1.25639e+05 3.15763e+04 -9.40631e+04 Temperature Pressure (bar) Constr. rmsd 3.02043e+02 5.97276e+01 1.98033e-04 DD step 29917499 load imb.: force 15.7% Step Time Lambda 29917500 598350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83015e+03 1.24052e+04 2.87988e+01 6.24830e+01 -9.08784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47165e+04 -1.52551e+04 -1.25523e+05 3.17030e+04 -9.38202e+04 Temperature Pressure (bar) Constr. rmsd 3.03255e+02 5.83412e+00 1.88844e-04 DD step 29917999 load imb.: force 17.9% Step Time Lambda 29918000 598360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09701e+03 1.23807e+04 3.19420e+01 7.34625e+01 -9.12615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50230e+04 -1.53856e+04 -1.26087e+05 3.13790e+04 -9.47080e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 2.43311e+01 1.98553e-04 DD step 29918499 load imb.: force 20.1% Step Time Lambda 29918500 598370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06669e+03 1.24382e+04 4.33000e+01 6.21266e+01 -9.09695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53229e+04 -1.54374e+04 -1.26119e+05 3.12930e+04 -9.48265e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 3.58781e+01 1.98342e-04 DD step 29918999 load imb.: force 18.5% Step Time Lambda 29919000 598380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10112e+03 1.22958e+04 3.46858e+01 5.33145e+01 -9.12112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50413e+04 -1.53764e+04 -1.26144e+05 3.13503e+04 -9.47937e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 -4.59253e+01 1.95153e-04 DD step 29919499 load imb.: force 19.0% Step Time Lambda 29919500 598390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08165e+03 1.23794e+04 2.85847e+01 5.35378e+01 -9.12088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51383e+04 -1.54207e+04 -1.26225e+05 3.15002e+04 -9.47246e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 2.85585e+00 2.20759e-04 DD step 29919999 load imb.: force 20.9% Step Time Lambda 29920000 598400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11371e+03 1.23090e+04 2.41833e+01 6.02184e+01 -9.14295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55554e+04 -1.52355e+04 -1.26713e+05 3.08495e+04 -9.58638e+04 Temperature Pressure (bar) Constr. rmsd 2.95090e+02 -3.67950e+01 1.93277e-04 DD step 29920499 load imb.: force 19.5% Step Time Lambda 29920500 598410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13019e+03 1.24327e+04 4.72374e+01 6.15785e+01 -9.14572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48457e+04 -1.55167e+04 -1.26148e+05 3.10756e+04 -9.50724e+04 Temperature Pressure (bar) Constr. rmsd 2.97253e+02 -8.64296e+01 1.93313e-04 DD step 29920999 load imb.: force 18.4% Step Time Lambda 29921000 598420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10069e+03 1.22585e+04 3.25131e+01 6.06946e+01 -9.08078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50190e+04 -1.53351e+04 -1.25710e+05 3.14277e+04 -9.42819e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 1.74753e+01 2.02668e-04 DD step 29921499 load imb.: force 17.2% Step Time Lambda 29921500 598430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08274e+03 1.22470e+04 2.60461e+01 4.84641e+01 -9.13547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43515e+04 -1.52394e+04 -1.25541e+05 3.12504e+04 -9.42910e+04 Temperature Pressure (bar) Constr. rmsd 2.98925e+02 1.05641e+01 1.97331e-04 DD step 29921999 load imb.: force 17.1% Step Time Lambda 29922000 598440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12041e+03 1.22846e+04 2.43191e+01 6.92565e+01 -9.11852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51236e+04 -1.54089e+04 -1.26219e+05 3.16905e+04 -9.45285e+04 Temperature Pressure (bar) Constr. rmsd 3.03136e+02 -4.38270e+00 2.15366e-04 DD step 29922499 load imb.: force 19.4% Step Time Lambda 29922500 598450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85781e+03 1.22213e+04 2.63308e+01 6.30867e+01 -9.04525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47884e+04 -1.51944e+04 -1.25267e+05 3.14580e+04 -9.38087e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 4.34983e+01 1.93895e-04 DD step 29922999 load imb.: force 20.9% Step Time Lambda 29923000 598460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19666e+03 1.21587e+04 2.66094e+01 4.95728e+01 -9.12728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48089e+04 -1.52977e+04 -1.25948e+05 3.14494e+04 -9.44984e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 2.02399e+01 1.93153e-04 DD step 29923499 load imb.: force 18.9% Step Time Lambda 29923500 598470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16238e+03 1.22553e+04 2.52603e+01 2.96118e+01 -9.15389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47391e+04 -1.53792e+04 -1.26185e+05 3.18854e+04 -9.42993e+04 Temperature Pressure (bar) Constr. rmsd 3.04999e+02 -2.14014e+00 1.92953e-04 DD step 29923999 load imb.: force 19.9% Step Time Lambda 29924000 598480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96585e+03 1.23196e+04 2.35119e+01 9.35921e+01 -9.17544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50283e+04 -1.52428e+04 -1.26623e+05 3.10359e+04 -9.55870e+04 Temperature Pressure (bar) Constr. rmsd 2.96873e+02 3.10196e+01 1.90844e-04 DD step 29924499 load imb.: force 17.3% Step Time Lambda 29924500 598490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09916e+03 1.23551e+04 3.43518e+01 6.14478e+01 -9.03800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56438e+04 -1.53966e+04 -1.25870e+05 3.10580e+04 -9.48123e+04 Temperature Pressure (bar) Constr. rmsd 2.97085e+02 4.61629e-01 1.90226e-04 DD step 29924999 load imb.: force 15.7% Step Time Lambda 29925000 598500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15053e+03 1.22799e+04 3.82314e+01 5.60320e+01 -9.02391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50251e+04 -1.52593e+04 -1.24999e+05 3.15722e+04 -9.34265e+04 Temperature Pressure (bar) Constr. rmsd 3.02004e+02 3.02853e+01 1.98504e-04 DD step 29925499 load imb.: force 21.3% Step Time Lambda 29925500 598510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85958e+03 1.23374e+04 2.33503e+01 5.89096e+01 -9.09075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44533e+04 -1.51107e+04 -1.25192e+05 3.12463e+04 -9.39460e+04 Temperature Pressure (bar) Constr. rmsd 2.98886e+02 3.94126e+01 2.01253e-04 DD step 29925999 load imb.: force 17.2% Step Time Lambda 29926000 598520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13390e+03 1.23263e+04 2.77811e+01 5.84284e+01 -9.10270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48119e+04 -1.52330e+04 -1.25525e+05 3.11632e+04 -9.43623e+04 Temperature Pressure (bar) Constr. rmsd 2.98091e+02 -3.11629e+01 2.02628e-04 DD step 29926499 load imb.: force 20.1% Step Time Lambda 29926500 598530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15064e+03 1.23146e+04 3.87384e+01 5.05773e+01 -9.10097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48905e+04 -1.54383e+04 -1.25784e+05 3.10433e+04 -9.47407e+04 Temperature Pressure (bar) Constr. rmsd 2.96944e+02 8.78005e+01 1.95073e-04 DD step 29926999 load imb.: force 20.6% Step Time Lambda 29927000 598540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95597e+03 1.24764e+04 2.04197e+01 5.33170e+01 -9.11556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53243e+04 -1.54308e+04 -1.26405e+05 3.16787e+04 -9.47260e+04 Temperature Pressure (bar) Constr. rmsd 3.03022e+02 1.54272e+01 1.98032e-04 DD step 29927499 load imb.: force 17.9% Step Time Lambda 29927500 598550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11242e+03 1.21655e+04 3.93778e+01 5.30898e+01 -9.10381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46610e+04 -1.52734e+04 -1.25602e+05 3.11970e+04 -9.44051e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 -2.50546e+01 1.97797e-04 DD step 29927999 load imb.: force 17.2% Step Time Lambda 29928000 598560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21467e+03 1.21421e+04 3.22441e+01 7.50124e+01 -9.14175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39503e+04 -1.52234e+04 -1.25127e+05 3.13836e+04 -9.37436e+04 Temperature Pressure (bar) Constr. rmsd 3.00199e+02 -2.12267e+01 2.07906e-04 DD step 29928499 load imb.: force 20.0% Step Time Lambda 29928500 598570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98652e+03 1.22019e+04 2.56102e+01 6.00666e+01 -9.14945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43567e+04 -1.51809e+04 -1.25758e+05 3.15672e+04 -9.41909e+04 Temperature Pressure (bar) Constr. rmsd 3.01955e+02 2.43102e+01 2.01217e-04 DD step 29928999 load imb.: force 17.1% Step Time Lambda 29929000 598580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12207e+03 1.24331e+04 3.93600e+01 3.80836e+01 -9.15175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50614e+04 -1.53938e+04 -1.26340e+05 3.08714e+04 -9.54685e+04 Temperature Pressure (bar) Constr. rmsd 2.95300e+02 1.13377e+02 1.89625e-04 DD step 29929499 load imb.: force 18.2% Step Time Lambda 29929500 598590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06669e+03 1.20941e+04 3.15309e+01 5.03335e+01 -9.14711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42308e+04 -1.51173e+04 -1.25577e+05 3.13339e+04 -9.42426e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 -6.19922e+01 2.00584e-04 DD step 29929999 load imb.: force 18.1% Step Time Lambda 29930000 598600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12856e+03 1.23415e+04 2.27570e+01 6.49368e+01 -9.05768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48737e+04 -1.53500e+04 -1.25243e+05 3.13537e+04 -9.38890e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 3.96388e+01 2.05561e-04 DD step 29930499 load imb.: force 20.9% Step Time Lambda 29930500 598610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17080e+03 1.22353e+04 4.37975e+01 7.38952e+01 -9.09512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50381e+04 -1.52968e+04 -1.25762e+05 3.16605e+04 -9.41018e+04 Temperature Pressure (bar) Constr. rmsd 3.02848e+02 -1.61913e+01 1.94755e-04 DD step 29930999 load imb.: force 20.9% Step Time Lambda 29931000 598620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22238e+03 1.20488e+04 2.98226e+01 6.16538e+01 -9.12183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53318e+04 -1.52378e+04 -1.26425e+05 3.12431e+04 -9.51823e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 -2.84546e+01 1.98648e-04 DD step 29931499 load imb.: force 19.8% Step Time Lambda 29931500 598630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91948e+03 1.22596e+04 3.70577e+01 6.82403e+01 -9.06230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51009e+04 -1.53863e+04 -1.25826e+05 3.15225e+04 -9.43032e+04 Temperature Pressure (bar) Constr. rmsd 3.01528e+02 -8.99771e+01 2.01340e-04 DD step 29931999 load imb.: force 17.5% Step Time Lambda 29932000 598640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97702e+03 1.22597e+04 3.10817e+01 6.04550e+01 -9.13875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47726e+04 -1.52473e+04 -1.26079e+05 3.16182e+04 -9.44609e+04 Temperature Pressure (bar) Constr. rmsd 3.02444e+02 -4.48413e+00 1.93977e-04 DD step 29932499 load imb.: force 21.8% Step Time Lambda 29932500 598650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19674e+03 1.21829e+04 3.25182e+01 6.34506e+01 -9.12723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40844e+04 -1.53731e+04 -1.25254e+05 3.12554e+04 -9.39987e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 -1.25980e+01 1.84769e-04 DD step 29932999 load imb.: force 25.0% Step Time Lambda 29933000 598660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08840e+03 1.21264e+04 5.42694e+01 4.09416e+01 -9.15968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49556e+04 -1.52147e+04 -1.26457e+05 3.20395e+04 -9.44175e+04 Temperature Pressure (bar) Constr. rmsd 3.06474e+02 -2.68194e+01 1.93177e-04 DD step 29933499 load imb.: force 22.3% Step Time Lambda 29933500 598670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93173e+03 1.21320e+04 3.94247e+01 6.65589e+01 -9.11105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52532e+04 -1.53038e+04 -1.26498e+05 3.18497e+04 -9.46480e+04 Temperature Pressure (bar) Constr. rmsd 3.04658e+02 5.27483e+01 2.11420e-04 DD step 29933999 load imb.: force 19.9% Step Time Lambda 29934000 598680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06677e+03 1.21650e+04 4.74537e+01 5.59600e+01 -9.12861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50683e+04 -1.52840e+04 -1.26303e+05 3.12954e+04 -9.50078e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 5.67222e+01 1.99151e-04 DD step 29934499 load imb.: force 18.8% Step Time Lambda 29934500 598690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10477e+03 1.24823e+04 4.60026e+01 4.38956e+01 -9.13289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54997e+04 -1.53286e+04 -1.26480e+05 3.14810e+04 -9.49992e+04 Temperature Pressure (bar) Constr. rmsd 3.01131e+02 4.25839e+01 2.00078e-04 DD step 29934999 load imb.: force 18.9% Step Time Lambda 29935000 598700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07083e+03 1.22956e+04 2.81850e+01 6.46838e+01 -9.09532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49640e+04 -1.52362e+04 -1.25694e+05 3.13252e+04 -9.43688e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 -1.15801e+01 1.95217e-04 DD step 29935499 load imb.: force 21.8% Step Time Lambda 29935500 598710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17000e+03 1.23047e+04 4.07117e+01 5.22885e+01 -9.12951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50710e+04 -1.53943e+04 -1.26193e+05 3.11044e+04 -9.50883e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 3.76154e+01 1.98999e-04 DD step 29935999 load imb.: force 18.8% Step Time Lambda 29936000 598720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01596e+03 1.23273e+04 2.70606e+01 8.80818e+01 -9.07667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49084e+04 -1.52895e+04 -1.25506e+05 3.14550e+04 -9.40512e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 8.18336e+01 2.04470e-04 DD step 29936499 load imb.: force 18.3% Step Time Lambda 29936500 598730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89969e+03 1.21233e+04 2.45253e+01 5.06625e+01 -9.08744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45670e+04 -1.51310e+04 -1.25474e+05 3.13880e+04 -9.40862e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 1.32381e+01 1.92724e-04 DD step 29936999 load imb.: force 18.4% Step Time Lambda 29937000 598740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12327e+03 1.21694e+04 3.47064e+01 7.76181e+01 -9.13698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49514e+04 -1.53068e+04 -1.26223e+05 3.16611e+04 -9.45619e+04 Temperature Pressure (bar) Constr. rmsd 3.02853e+02 5.61316e+00 1.97591e-04 DD step 29937499 load imb.: force 18.2% Step Time Lambda 29937500 598750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06767e+03 1.21212e+04 2.36927e+01 6.25676e+01 -9.11733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48539e+04 -1.52625e+04 -1.26015e+05 3.12752e+04 -9.47393e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 8.16511e+01 1.98248e-04 DD step 29937999 load imb.: force 17.4% Step Time Lambda 29938000 598760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85239e+03 1.22581e+04 3.09970e+01 6.05384e+01 -9.13162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41698e+04 -1.52213e+04 -1.25505e+05 3.13189e+04 -9.41864e+04 Temperature Pressure (bar) Constr. rmsd 2.99581e+02 -1.82411e+01 1.99015e-04 DD step 29938499 load imb.: force 20.6% Step Time Lambda 29938500 598770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15032e+03 1.21438e+04 3.10381e+01 5.62324e+01 -9.06512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49485e+04 -1.52564e+04 -1.25475e+05 3.14605e+04 -9.40141e+04 Temperature Pressure (bar) Constr. rmsd 3.00935e+02 3.95820e+01 1.93999e-04 DD step 29938999 load imb.: force 19.3% Step Time Lambda 29939000 598780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14674e+03 1.22420e+04 4.32216e+01 6.41807e+01 -9.16100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40445e+04 -1.52015e+04 -1.25360e+05 3.14224e+04 -9.39375e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -1.82365e+01 2.02619e-04 DD step 29939499 load imb.: force 20.9% Step Time Lambda 29939500 598790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77346e+03 1.24822e+04 2.97090e+01 3.86234e+01 -9.06335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54616e+04 -1.53727e+04 -1.26144e+05 3.15739e+04 -9.45698e+04 Temperature Pressure (bar) Constr. rmsd 3.02020e+02 -6.94627e+01 1.96401e-04 DD step 29939999 load imb.: force 22.3% Step Time Lambda 29940000 598800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00320e+03 1.21278e+04 3.25961e+01 4.47515e+01 -9.08043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50218e+04 -1.51955e+04 -1.25813e+05 3.12584e+04 -9.45549e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 -1.32483e+01 1.92626e-04 DD step 29940499 load imb.: force 19.7% Step Time Lambda 29940500 598810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92528e+03 1.23521e+04 3.40865e+01 5.52034e+01 -9.09511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46192e+04 -1.52576e+04 -1.25461e+05 3.15719e+04 -9.38893e+04 Temperature Pressure (bar) Constr. rmsd 3.02001e+02 -7.73188e+01 1.93254e-04 DD step 29940999 load imb.: force 16.7% Step Time Lambda 29941000 598820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07728e+03 1.24404e+04 3.41934e+01 5.74000e+01 -9.11467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46849e+04 -1.53504e+04 -1.25573e+05 3.16925e+04 -9.38802e+04 Temperature Pressure (bar) Constr. rmsd 3.03154e+02 -1.76052e+01 2.01259e-04 DD step 29941499 load imb.: force 19.5% Step Time Lambda 29941500 598830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21737e+03 1.22497e+04 3.20623e+01 4.87006e+01 -9.14522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50530e+04 -1.53447e+04 -1.26302e+05 3.11715e+04 -9.51305e+04 Temperature Pressure (bar) Constr. rmsd 2.98171e+02 1.41126e+00 2.07639e-04 DD step 29941999 load imb.: force 21.8% Step Time Lambda 29942000 598840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00022e+03 1.21761e+04 3.48709e+01 6.51312e+01 -9.09838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46117e+04 -1.51948e+04 -1.25514e+05 3.13744e+04 -9.41395e+04 Temperature Pressure (bar) Constr. rmsd 3.00112e+02 -2.78798e+01 1.98700e-04 DD step 29942499 load imb.: force 17.1% Step Time Lambda 29942500 598850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06539e+03 1.21388e+04 4.07260e+01 6.67527e+01 -9.05820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43171e+04 -1.50960e+04 -1.24683e+05 3.16483e+04 -9.30351e+04 Temperature Pressure (bar) Constr. rmsd 3.02731e+02 -6.62756e+01 2.08901e-04 DD step 29942999 load imb.: force 18.6% Step Time Lambda 29943000 598860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01795e+03 1.21887e+04 2.95315e+01 5.49760e+01 -9.09169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42830e+04 -1.51862e+04 -1.25095e+05 3.08200e+04 -9.42749e+04 Temperature Pressure (bar) Constr. rmsd 2.94808e+02 -8.78317e+01 1.88872e-04 DD step 29943499 load imb.: force 21.5% Step Time Lambda 29943500 598870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98290e+03 1.19924e+04 2.73992e+01 3.98463e+01 -9.08793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38107e+04 -1.51736e+04 -1.24821e+05 3.14100e+04 -9.34111e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 -7.79989e+01 1.94514e-04 DD step 29943999 load imb.: force 17.4% Step Time Lambda 29944000 598880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89268e+03 1.22921e+04 5.12401e+01 3.13044e+01 -9.12773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46953e+04 -1.53411e+04 -1.26046e+05 3.11471e+04 -9.48992e+04 Temperature Pressure (bar) Constr. rmsd 2.97938e+02 5.32441e+01 1.98986e-04 DD step 29944499 load imb.: force 18.8% Step Time Lambda 29944500 598890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14127e+03 1.24109e+04 1.61203e+01 6.21658e+01 -9.13410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43608e+04 -1.52787e+04 -1.25350e+05 3.15722e+04 -9.37778e+04 Temperature Pressure (bar) Constr. rmsd 3.02004e+02 -5.39832e+01 1.93259e-04 DD step 29944999 load imb.: force 21.2% Step Time Lambda 29945000 598900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22129e+03 1.23414e+04 2.77803e+01 7.01838e+01 -9.11134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49843e+04 -1.53885e+04 -1.25826e+05 3.13317e+04 -9.44938e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 8.11267e+01 1.91779e-04 DD step 29945499 load imb.: force 17.9% Step Time Lambda 29945500 598910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01970e+03 1.22793e+04 3.30178e+01 5.05594e+01 -9.08700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44436e+04 -1.52253e+04 -1.25156e+05 3.16627e+04 -9.34936e+04 Temperature Pressure (bar) Constr. rmsd 3.02870e+02 4.45187e+01 2.03231e-04 DD step 29945999 load imb.: force 19.6% Step Time Lambda 29946000 598920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10948e+03 1.23059e+04 2.13871e+01 5.13770e+01 -9.09889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50003e+04 -1.52908e+04 -1.25792e+05 3.14472e+04 -9.43447e+04 Temperature Pressure (bar) Constr. rmsd 3.00807e+02 -7.83980e+01 2.00284e-04 DD step 29946499 load imb.: force 19.3% Step Time Lambda 29946500 598930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22316e+03 1.19851e+04 3.49328e+01 1.02335e+02 -9.15243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42676e+04 -1.51786e+04 -1.25625e+05 3.08208e+04 -9.48043e+04 Temperature Pressure (bar) Constr. rmsd 2.94815e+02 -2.39395e+00 1.90159e-04 DD step 29946999 load imb.: force 18.1% Step Time Lambda 29947000 598940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01660e+03 1.21386e+04 2.80369e+01 7.21178e+01 -9.13248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41966e+04 -1.50495e+04 -1.25316e+05 3.14619e+04 -9.38537e+04 Temperature Pressure (bar) Constr. rmsd 3.00948e+02 -5.41377e+01 1.87894e-04 DD step 29947499 load imb.: force 17.5% Step Time Lambda 29947500 598950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23054e+03 1.23001e+04 2.06759e+01 6.18736e+01 -9.09168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47182e+04 -1.54481e+04 -1.25470e+05 3.13378e+04 -9.41321e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 1.29399e-01 1.94514e-04 DD step 29947999 load imb.: force 18.4% Step Time Lambda 29948000 598960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00822e+03 1.23033e+04 3.00099e+01 7.46098e+01 -9.12545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48010e+04 -1.52109e+04 -1.25850e+05 3.14380e+04 -9.44123e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 -1.13404e+01 1.99124e-04 DD step 29948499 load imb.: force 22.0% Step Time Lambda 29948500 598970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12451e+03 1.22414e+04 2.22328e+01 8.19200e+01 -9.12613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47560e+04 -1.52904e+04 -1.25838e+05 3.13974e+04 -9.44403e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 -4.64794e+01 1.97892e-04 DD step 29948999 load imb.: force 19.4% Step Time Lambda 29949000 598980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10220e+03 1.23128e+04 3.62380e+01 5.85119e+01 -9.05956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44061e+04 -1.53403e+04 -1.24832e+05 3.15640e+04 -9.32682e+04 Temperature Pressure (bar) Constr. rmsd 3.01925e+02 -4.69362e+01 1.98454e-04 DD step 29949499 load imb.: force 19.0% Step Time Lambda 29949500 598990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90536e+03 1.21538e+04 3.25384e+01 4.96887e+01 -9.13751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47004e+04 -1.51901e+04 -1.26124e+05 3.12186e+04 -9.49055e+04 Temperature Pressure (bar) Constr. rmsd 2.98621e+02 5.21517e+01 1.86846e-04 DD step 29949999 load imb.: force 18.4% Step Time Lambda 29950000 599000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05923e+03 1.21816e+04 2.52012e+01 8.75221e+01 -9.13871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48599e+04 -1.52777e+04 -1.26171e+05 3.13264e+04 -9.48448e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 6.01017e+01 1.93757e-04 DD step 29950499 load imb.: force 19.3% Step Time Lambda 29950500 599010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25152e+03 1.22447e+04 4.08231e+01 7.52182e+01 -9.10263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43295e+04 -1.52863e+04 -1.25030e+05 3.12010e+04 -9.38288e+04 Temperature Pressure (bar) Constr. rmsd 2.98453e+02 -2.04573e+01 1.87299e-04 DD step 29950999 load imb.: force 21.7% Step Time Lambda 29951000 599020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96254e+03 1.21957e+04 3.60252e+01 8.74461e+01 -9.11229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40184e+04 -1.50828e+04 -1.24942e+05 3.12621e+04 -9.36803e+04 Temperature Pressure (bar) Constr. rmsd 2.99037e+02 -9.16450e+01 1.93839e-04 DD step 29951499 load imb.: force 20.6% Step Time Lambda 29951500 599030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92029e+03 1.23257e+04 2.26713e+01 7.35403e+01 -9.10910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50348e+04 -1.52637e+04 -1.26047e+05 3.14397e+04 -9.46075e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 3.62668e+01 2.02340e-04 DD step 29951999 load imb.: force 18.7% Step Time Lambda 29952000 599040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14398e+03 1.21814e+04 3.45288e+01 6.37423e+01 -9.11764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44802e+04 -1.51912e+04 -1.25424e+05 3.13037e+04 -9.41204e+04 Temperature Pressure (bar) Constr. rmsd 2.99435e+02 2.48337e+01 2.00677e-04 DD step 29952499 load imb.: force 17.7% Step Time Lambda 29952500 599050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96612e+03 1.24049e+04 2.32376e+01 6.49735e+01 -9.04768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50219e+04 -1.52786e+04 -1.25318e+05 3.12079e+04 -9.41102e+04 Temperature Pressure (bar) Constr. rmsd 2.98519e+02 -6.58044e+01 1.94682e-04 DD step 29952999 load imb.: force 19.4% Step Time Lambda 29953000 599060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17010e+03 1.23608e+04 2.30711e+01 7.02674e+01 -9.12235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52969e+04 -1.53121e+04 -1.26208e+05 3.10115e+04 -9.51968e+04 Temperature Pressure (bar) Constr. rmsd 2.96640e+02 1.55029e+01 2.09198e-04 DD step 29953499 load imb.: force 18.8% Step Time Lambda 29953500 599070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12658e+03 1.21560e+04 2.66030e+01 5.34406e+01 -9.07580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47187e+04 -1.53836e+04 -1.25498e+05 3.13797e+04 -9.41180e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 -5.70818e+01 1.91779e-04 DD step 29953999 load imb.: force 20.1% Step Time Lambda 29954000 599080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96457e+03 1.23872e+04 2.52533e+01 6.74896e+01 -9.13162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54539e+04 -1.52854e+04 -1.26611e+05 3.14603e+04 -9.51507e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 -2.29612e+00 1.95411e-04 DD step 29954499 load imb.: force 20.3% Step Time Lambda 29954500 599090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11814e+03 1.22290e+04 4.12048e+01 5.39797e+01 -9.05894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46796e+04 -1.54171e+04 -1.25244e+05 3.13182e+04 -9.39256e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 -2.48527e+01 1.96362e-04 DD step 29954999 load imb.: force 19.3% Step Time Lambda 29955000 599100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06037e+03 1.23440e+04 2.44537e+01 6.16649e+01 -9.12149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47574e+04 -1.54285e+04 -1.25910e+05 3.15892e+04 -9.43211e+04 Temperature Pressure (bar) Constr. rmsd 3.02166e+02 -1.06984e+02 2.03781e-04 DD step 29955499 load imb.: force 17.0% Step Time Lambda 29955500 599110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05347e+03 1.24087e+04 2.50105e+01 5.36709e+01 -9.14772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49574e+04 -1.52585e+04 -1.26152e+05 3.15903e+04 -9.45619e+04 Temperature Pressure (bar) Constr. rmsd 3.02177e+02 -1.22571e+01 1.94078e-04 DD step 29955999 load imb.: force 18.2% Step Time Lambda 29956000 599120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20426e+03 1.22422e+04 4.22519e+01 6.18168e+01 -9.14104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42406e+04 -1.53013e+04 -1.25402e+05 3.14683e+04 -9.39334e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 -6.81067e+01 1.91747e-04 DD step 29956499 load imb.: force 20.0% Step Time Lambda 29956500 599130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95923e+03 1.20932e+04 3.52337e+01 5.50241e+01 -9.12085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49198e+04 -1.51749e+04 -1.26161e+05 3.15677e+04 -9.45928e+04 Temperature Pressure (bar) Constr. rmsd 3.01961e+02 2.23800e+01 2.13774e-04 DD step 29956999 load imb.: force 18.1% Step Time Lambda 29957000 599140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06611e+03 1.22204e+04 3.19047e+01 4.31290e+01 -9.12484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49065e+04 -1.52563e+04 -1.26050e+05 3.12745e+04 -9.47752e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 4.90659e+01 1.93996e-04 DD step 29957499 load imb.: force 18.5% Step Time Lambda 29957500 599150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19586e+03 1.19570e+04 3.10637e+01 7.39870e+01 -9.12728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41805e+04 -1.50055e+04 -1.25201e+05 3.11001e+04 -9.41009e+04 Temperature Pressure (bar) Constr. rmsd 2.97487e+02 7.34880e+01 1.87428e-04 DD step 29957999 load imb.: force 19.2% Step Time Lambda 29958000 599160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95884e+03 1.24361e+04 2.07830e+01 5.00551e+01 -9.13092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49440e+04 -1.52295e+04 -1.26017e+05 3.16498e+04 -9.43671e+04 Temperature Pressure (bar) Constr. rmsd 3.02746e+02 5.60330e+01 2.05650e-04 DD step 29958499 load imb.: force 18.6% Step Time Lambda 29958500 599170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03757e+03 1.21419e+04 2.43182e+01 5.89267e+01 -9.13239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50099e+04 -1.51943e+04 -1.26265e+05 3.14069e+04 -9.48585e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 2.99943e+01 1.95268e-04 DD step 29958999 load imb.: force 17.6% Step Time Lambda 29959000 599180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11004e+03 1.22165e+04 3.20704e+01 4.88490e+01 -9.10450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48498e+04 -1.53045e+04 -1.25792e+05 3.16113e+04 -9.41806e+04 Temperature Pressure (bar) Constr. rmsd 3.02378e+02 2.11555e+01 2.05933e-04 DD step 29959499 load imb.: force 21.6% Step Time Lambda 29959500 599190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02536e+03 1.22340e+04 3.35072e+01 5.78327e+01 -9.11239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47010e+04 -1.51548e+04 -1.25629e+05 3.14802e+04 -9.41488e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 4.49647e+01 1.97861e-04 DD step 29959999 load imb.: force 22.9% Step Time Lambda 29960000 599200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05397e+03 1.21048e+04 2.48634e+01 5.76559e+01 -9.12431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41009e+04 -1.50835e+04 -1.25186e+05 3.16390e+04 -9.35473e+04 Temperature Pressure (bar) Constr. rmsd 3.02643e+02 3.48224e+01 1.95761e-04 DD step 29960499 load imb.: force 20.0% Step Time Lambda 29960500 599210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94005e+03 1.22372e+04 2.47866e+01 5.09998e+01 -9.09657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39936e+04 -1.51875e+04 -1.24894e+05 3.14921e+04 -9.34017e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 -6.33977e+01 1.87228e-04 DD step 29960999 load imb.: force 19.8% Step Time Lambda 29961000 599220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07074e+03 1.23197e+04 3.31154e+01 4.25482e+01 -9.06586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46317e+04 -1.52747e+04 -1.25099e+05 3.11214e+04 -9.39775e+04 Temperature Pressure (bar) Constr. rmsd 2.97691e+02 -2.84488e+01 1.87756e-04 DD step 29961499 load imb.: force 21.0% Step Time Lambda 29961500 599230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19678e+03 1.22488e+04 2.54131e+01 7.79811e+01 -9.11832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48051e+04 -1.52809e+04 -1.25720e+05 3.11951e+04 -9.45252e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 1.24855e+01 1.93960e-04 DD step 29961999 load imb.: force 21.8% Step Time Lambda 29962000 599240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36569e+03 1.22093e+04 3.09481e+01 5.85562e+01 -9.11539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48998e+04 -1.53892e+04 -1.25778e+05 3.11114e+04 -9.46669e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 6.95305e+01 2.09004e-04 DD step 29962499 load imb.: force 22.3% Step Time Lambda 29962500 599250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09865e+03 1.24134e+04 1.98020e+01 6.24423e+01 -9.09414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51483e+04 -1.52879e+04 -1.25783e+05 3.14052e+04 -9.43782e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 1.79535e+01 1.98105e-04 DD step 29962999 load imb.: force 17.6% Step Time Lambda 29963000 599260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04302e+03 1.22262e+04 1.96470e+01 6.68274e+01 -9.07075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49369e+04 -1.52207e+04 -1.25509e+05 3.13919e+04 -9.41175e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 -7.82422e+00 2.01015e-04 DD step 29963499 load imb.: force 22.5% Step Time Lambda 29963500 599270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00647e+03 1.22836e+04 4.25412e+01 5.35876e+01 -9.09653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42486e+04 -1.51896e+04 -1.25017e+05 3.16426e+04 -9.33748e+04 Temperature Pressure (bar) Constr. rmsd 3.02677e+02 1.02666e+00 1.97542e-04 DD step 29963999 load imb.: force 18.9% Step Time Lambda 29964000 599280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87647e+03 1.24320e+04 1.82027e+01 7.09198e+01 -9.08185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51544e+04 -1.53516e+04 -1.25927e+05 3.13554e+04 -9.45715e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 -1.27657e+01 1.94156e-04 DD step 29964499 load imb.: force 18.7% Step Time Lambda 29964500 599290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07463e+03 1.21743e+04 2.78139e+01 5.97761e+01 -9.05364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44448e+04 -1.52516e+04 -1.24896e+05 3.13245e+04 -9.35719e+04 Temperature Pressure (bar) Constr. rmsd 2.99634e+02 -9.96667e+01 1.92502e-04 DD step 29964999 load imb.: force 20.1% Step Time Lambda 29965000 599300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01000e+03 1.21263e+04 3.23871e+01 6.47675e+01 -9.14500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46550e+04 -1.51251e+04 -1.25997e+05 3.10769e+04 -9.49198e+04 Temperature Pressure (bar) Constr. rmsd 2.97266e+02 1.01001e+02 1.87811e-04 DD step 29965499 load imb.: force 17.4% Step Time Lambda 29965500 599310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23307e+03 1.23372e+04 2.80200e+01 7.93945e+01 -9.14278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47599e+04 -1.52574e+04 -1.25767e+05 3.11626e+04 -9.46048e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 -2.91167e+01 1.88902e-04 DD step 29965999 load imb.: force 19.3% Step Time Lambda 29966000 599320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32200e+03 1.21899e+04 3.17853e+01 5.20136e+01 -9.17790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46809e+04 -1.51526e+04 -1.26017e+05 3.16123e+04 -9.44045e+04 Temperature Pressure (bar) Constr. rmsd 3.02387e+02 -7.41796e+01 1.87772e-04 DD step 29966499 load imb.: force 20.9% Step Time Lambda 29966500 599330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09973e+03 1.22790e+04 3.09634e+01 5.57146e+01 -9.09176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48231e+04 -1.52694e+04 -1.25545e+05 3.13931e+04 -9.41516e+04 Temperature Pressure (bar) Constr. rmsd 3.00290e+02 -5.73873e+01 1.96559e-04 DD step 29966999 load imb.: force 19.4% Step Time Lambda 29967000 599340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94967e+03 1.24214e+04 3.71940e+01 6.76348e+01 -9.12841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50030e+04 -1.52740e+04 -1.26085e+05 3.11120e+04 -9.49732e+04 Temperature Pressure (bar) Constr. rmsd 2.97601e+02 -2.74195e+01 1.89913e-04 DD step 29967499 load imb.: force 21.1% Step Time Lambda 29967500 599350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20853e+03 1.22506e+04 3.25630e+01 7.57860e+01 -9.15710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43747e+04 -1.54192e+04 -1.25797e+05 3.15266e+04 -9.42707e+04 Temperature Pressure (bar) Constr. rmsd 3.01568e+02 -8.58915e+01 1.88930e-04 DD step 29967999 load imb.: force 18.2% Step Time Lambda 29968000 599360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01101e+03 1.22197e+04 4.37214e+01 6.69975e+01 -9.11912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46364e+04 -1.51911e+04 -1.25677e+05 3.13615e+04 -9.43158e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 3.50297e+01 1.94980e-04 DD step 29968499 load imb.: force 20.4% Step Time Lambda 29968500 599370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19280e+03 1.22541e+04 4.20624e+01 6.44875e+01 -9.09612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46365e+04 -1.53625e+04 -1.25407e+05 3.16491e+04 -9.37577e+04 Temperature Pressure (bar) Constr. rmsd 3.02739e+02 -9.38493e+01 1.98244e-04 DD step 29968999 load imb.: force 24.3% Step Time Lambda 29969000 599380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89486e+03 1.24169e+04 4.24762e+01 7.15771e+01 -9.11496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53448e+04 -1.53657e+04 -1.26434e+05 3.17745e+04 -9.46598e+04 Temperature Pressure (bar) Constr. rmsd 3.03938e+02 5.39323e+01 2.09636e-04 DD step 29969499 load imb.: force 19.1% Step Time Lambda 29969500 599390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06877e+03 1.20202e+04 2.54354e+01 8.10211e+01 -9.08829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46056e+04 -1.53316e+04 -1.25625e+05 3.16234e+04 -9.40013e+04 Temperature Pressure (bar) Constr. rmsd 3.02493e+02 -5.38280e+01 1.98621e-04 DD step 29969999 load imb.: force 22.6% Step Time Lambda 29970000 599400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98993e+03 1.22243e+04 3.09487e+01 9.91947e+01 -9.20074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46622e+04 -1.52023e+04 -1.26528e+05 3.14815e+04 -9.50461e+04 Temperature Pressure (bar) Constr. rmsd 3.01136e+02 1.61588e+01 1.98612e-04 DD step 29970499 load imb.: force 17.9% Step Time Lambda 29970500 599410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00121e+03 1.21606e+04 3.72066e+01 6.10303e+01 -9.09364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48265e+04 -1.51510e+04 -1.25654e+05 3.16764e+04 -9.39774e+04 Temperature Pressure (bar) Constr. rmsd 3.03000e+02 8.04119e+01 1.98349e-04 DD step 29970999 load imb.: force 21.7% Step Time Lambda 29971000 599420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07164e+03 1.23655e+04 2.96182e+01 6.23290e+01 -9.03487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49684e+04 -1.54162e+04 -1.25204e+05 3.14121e+04 -9.37921e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 8.65209e+01 1.87016e-04 DD step 29971499 load imb.: force 19.8% Step Time Lambda 29971500 599430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28221e+03 1.20437e+04 3.97665e+01 7.58678e+01 -9.14250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48188e+04 -1.53075e+04 -1.26110e+05 3.11398e+04 -9.49699e+04 Temperature Pressure (bar) Constr. rmsd 2.97868e+02 6.27216e+01 2.06601e-04 DD step 29971999 load imb.: force 20.4% Step Time Lambda 29972000 599440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13301e+03 1.24053e+04 2.77445e+01 4.98842e+01 -9.16143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45933e+04 -1.53695e+04 -1.25961e+05 3.12663e+04 -9.46950e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 5.80421e+01 1.91631e-04 DD step 29972499 load imb.: force 19.7% Step Time Lambda 29972500 599450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98992e+03 1.22678e+04 3.11538e+01 8.07064e+01 -9.12762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45240e+04 -1.51492e+04 -1.25580e+05 3.15927e+04 -9.39872e+04 Temperature Pressure (bar) Constr. rmsd 3.02200e+02 4.12017e+01 2.00651e-04 DD step 29972999 load imb.: force 19.4% Step Time Lambda 29973000 599460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20203e+03 1.22329e+04 4.89572e+01 5.80834e+01 -9.13374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52662e+04 -1.53470e+04 -1.26409e+05 3.18390e+04 -9.45696e+04 Temperature Pressure (bar) Constr. rmsd 3.04556e+02 8.84626e+01 1.98332e-04 DD step 29973499 load imb.: force 18.8% Step Time Lambda 29973500 599470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14416e+03 1.21637e+04 4.44485e+01 6.85998e+01 -9.13956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51622e+04 -1.52421e+04 -1.26379e+05 3.15780e+04 -9.48011e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 1.00476e+02 1.98854e-04 DD step 29973999 load imb.: force 18.3% Step Time Lambda 29974000 599480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25166e+03 1.19589e+04 2.64237e+01 4.58343e+01 -9.12371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47858e+04 -1.51916e+04 -1.25932e+05 3.08239e+04 -9.51076e+04 Temperature Pressure (bar) Constr. rmsd 2.94846e+02 2.38485e+01 2.01538e-04 DD step 29974499 load imb.: force 17.5% Step Time Lambda 29974500 599490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16790e+03 1.22281e+04 3.67943e+01 4.64161e+01 -9.08072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43459e+04 -1.52622e+04 -1.24936e+05 3.18216e+04 -9.31146e+04 Temperature Pressure (bar) Constr. rmsd 3.04389e+02 -6.41233e+01 1.93892e-04 DD step 29974999 load imb.: force 22.0% Step Time Lambda 29975000 599500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07995e+03 1.21991e+04 2.38025e+01 6.53150e+01 -9.06275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46498e+04 -1.52162e+04 -1.25125e+05 3.14199e+04 -9.37054e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 -6.36947e+00 2.03096e-04 DD step 29975499 load imb.: force 20.8% Step Time Lambda 29975500 599510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06637e+03 1.21479e+04 4.02425e+01 4.97000e+01 -9.09217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50288e+04 -1.53280e+04 -1.25974e+05 3.15287e+04 -9.44456e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 -3.40337e+01 1.92582e-04 DD step 29975999 load imb.: force 18.7% Step Time Lambda 29976000 599520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00812e+03 1.21857e+04 3.11913e+01 5.87785e+01 -9.04141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51804e+04 -1.53047e+04 -1.25615e+05 3.10320e+04 -9.45834e+04 Temperature Pressure (bar) Constr. rmsd 2.96836e+02 6.23266e+00 1.96265e-04 DD step 29976499 load imb.: force 17.7% Step Time Lambda 29976500 599530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12811e+03 1.23888e+04 3.62144e+01 6.30579e+01 -9.09545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51650e+04 -1.52389e+04 -1.25742e+05 3.19629e+04 -9.37792e+04 Temperature Pressure (bar) Constr. rmsd 3.05741e+02 4.66257e+01 1.92309e-04 DD step 29976999 load imb.: force 19.8% Step Time Lambda 29977000 599540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06141e+03 1.22294e+04 2.53543e+01 5.19262e+01 -9.07555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45399e+04 -1.52170e+04 -1.25144e+05 3.12264e+04 -9.39179e+04 Temperature Pressure (bar) Constr. rmsd 2.98696e+02 -6.90823e+01 1.95033e-04 DD step 29977499 load imb.: force 17.6% Step Time Lambda 29977500 599550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12994e+03 1.20296e+04 3.10940e+01 7.61186e+01 -9.10162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43557e+04 -1.50672e+04 -1.25172e+05 3.16518e+04 -9.35205e+04 Temperature Pressure (bar) Constr. rmsd 3.02765e+02 -3.58848e+01 2.05356e-04 DD step 29977999 load imb.: force 21.8% Step Time Lambda 29978000 599560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22042e+03 1.23738e+04 2.94916e+01 5.16586e+01 -9.11509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50060e+04 -1.54159e+04 -1.25897e+05 3.15124e+04 -9.43850e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 7.27641e+01 2.05291e-04 DD step 29978499 load imb.: force 18.9% Step Time Lambda 29978500 599570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99253e+03 1.22574e+04 2.59644e+01 4.98781e+01 -9.09452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43579e+04 -1.52166e+04 -1.25194e+05 3.16505e+04 -9.35434e+04 Temperature Pressure (bar) Constr. rmsd 3.02752e+02 -3.80799e+01 1.99885e-04 DD step 29978999 load imb.: force 22.3% Step Time Lambda 29979000 599580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19056e+03 1.21572e+04 2.47992e+01 5.51885e+01 -9.11085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44113e+04 -1.52255e+04 -1.25318e+05 3.14510e+04 -9.38667e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 1.95166e+01 1.98068e-04 DD step 29979499 load imb.: force 17.1% Step Time Lambda 29979500 599590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15875e+03 1.22077e+04 4.28737e+01 5.00630e+01 -9.12814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.53205e+04 -1.25866e+05 3.13731e+04 -9.44929e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 1.15458e+02 1.91598e-04 DD step 29979999 load imb.: force 17.3% Step Time Lambda 29980000 599600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84482e+03 1.21590e+04 3.60429e+01 6.48569e+01 -9.07795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48443e+04 -1.51016e+04 -1.25621e+05 3.16374e+04 -9.39834e+04 Temperature Pressure (bar) Constr. rmsd 3.02627e+02 5.02745e+01 1.96848e-04 DD step 29980499 load imb.: force 19.5% Step Time Lambda 29980500 599610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96987e+03 1.20968e+04 2.09311e+01 8.79477e+01 -9.11480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42727e+04 -1.51626e+04 -1.25408e+05 3.13693e+04 -9.40385e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 -5.10542e+01 2.01683e-04 DD step 29980999 load imb.: force 21.4% Step Time Lambda 29981000 599620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05183e+03 1.21199e+04 3.35166e+01 7.52898e+01 -9.13248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50306e+04 -1.51942e+04 -1.26269e+05 3.12047e+04 -9.50644e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 5.39865e+01 1.95701e-04 DD step 29981499 load imb.: force 20.5% Step Time Lambda 29981500 599630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92851e+03 1.24198e+04 4.57698e+01 6.77408e+01 -9.10724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46640e+04 -1.54601e+04 -1.25735e+05 3.11002e+04 -9.46345e+04 Temperature Pressure (bar) Constr. rmsd 2.97488e+02 -4.38886e+01 1.99705e-04 DD step 29981999 load imb.: force 17.9% Step Time Lambda 29982000 599640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31556e+03 1.21777e+04 2.25196e+01 6.96414e+01 -9.16282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40381e+04 -1.51597e+04 -1.25241e+05 3.14662e+04 -9.37745e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 -1.40057e+01 1.98167e-04 DD step 29982499 load imb.: force 19.4% Step Time Lambda 29982500 599650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05771e+03 1.21213e+04 2.85210e+01 5.71393e+01 -9.07070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46995e+04 -1.52446e+04 -1.25387e+05 3.17585e+04 -9.36280e+04 Temperature Pressure (bar) Constr. rmsd 3.03785e+02 -3.31758e+01 1.91263e-04 DD step 29982999 load imb.: force 20.0% Step Time Lambda 29983000 599660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19100e+03 1.23211e+04 1.65489e+01 5.88951e+01 -9.10532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48102e+04 -1.52739e+04 -1.25550e+05 3.15030e+04 -9.40468e+04 Temperature Pressure (bar) Constr. rmsd 3.01341e+02 -6.07645e+01 2.04206e-04 DD step 29983499 load imb.: force 20.1% Step Time Lambda 29983500 599670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23183e+03 1.24207e+04 2.57106e+01 5.02156e+01 -9.08417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46527e+04 -1.53679e+04 -1.25134e+05 3.09353e+04 -9.41986e+04 Temperature Pressure (bar) Constr. rmsd 2.95911e+02 -9.03488e+01 1.79720e-04 DD step 29983999 load imb.: force 20.1% Step Time Lambda 29984000 599680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03077e+03 1.22138e+04 2.49413e+01 5.60347e+01 -9.09008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46208e+04 -1.51520e+04 -1.25348e+05 3.14465e+04 -9.39017e+04 Temperature Pressure (bar) Constr. rmsd 3.00801e+02 -1.07084e+01 2.05747e-04 DD step 29984499 load imb.: force 22.3% Step Time Lambda 29984500 599690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99242e+03 1.20480e+04 3.55376e+01 5.90749e+01 -9.08700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44735e+04 -1.51584e+04 -1.25367e+05 3.17266e+04 -9.36403e+04 Temperature Pressure (bar) Constr. rmsd 3.03480e+02 4.48389e+01 1.96160e-04 DD step 29984999 load imb.: force 16.7% Step Time Lambda 29985000 599700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95958e+03 1.23536e+04 2.43978e+01 4.84700e+01 -9.15405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56805e+04 -1.53487e+04 -1.27184e+05 3.17723e+04 -9.54112e+04 Temperature Pressure (bar) Constr. rmsd 3.03918e+02 4.85063e+01 1.98123e-04 DD step 29985499 load imb.: force 21.7% Step Time Lambda 29985500 599710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09870e+03 1.24176e+04 3.11481e+01 4.41255e+01 -9.17126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48591e+04 -1.54230e+04 -1.26403e+05 3.12378e+04 -9.51654e+04 Temperature Pressure (bar) Constr. rmsd 2.98805e+02 -4.26955e+01 1.92795e-04 DD step 29985999 load imb.: force 20.5% Step Time Lambda 29986000 599720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24541e+03 1.20573e+04 1.49172e+01 6.37033e+01 -9.07699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46193e+04 -1.52901e+04 -1.25298e+05 3.12249e+04 -9.40730e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 -6.37206e+01 1.86960e-04 DD step 29986499 load imb.: force 19.9% Step Time Lambda 29986500 599730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00356e+03 1.23473e+04 3.01368e+01 6.97114e+01 -9.10786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51070e+04 -1.54887e+04 -1.26224e+05 3.18336e+04 -9.43899e+04 Temperature Pressure (bar) Constr. rmsd 3.04504e+02 -7.71579e+01 1.93484e-04 DD step 29986999 load imb.: force 20.6% Step Time Lambda 29987000 599740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82774e+03 1.20977e+04 3.25251e+01 5.92959e+01 -9.05732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43598e+04 -1.52372e+04 -1.25153e+05 3.14333e+04 -9.37195e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 -2.17938e+01 2.04336e-04 DD step 29987499 load imb.: force 21.6% Step Time Lambda 29987500 599750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90430e+03 1.23102e+04 2.83128e+01 7.27702e+01 -9.10834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46758e+04 -1.53496e+04 -1.25793e+05 3.15103e+04 -9.42830e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 1.07930e+02 1.97601e-04 DD step 29987999 load imb.: force 19.1% Step Time Lambda 29988000 599760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04720e+03 1.21201e+04 3.27041e+01 5.42138e+01 -9.09596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41798e+04 -1.52440e+04 -1.25129e+05 3.16524e+04 -9.34767e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 4.02208e+01 2.01300e-04 DD step 29988499 load imb.: force 19.7% Step Time Lambda 29988500 599770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07326e+03 1.21584e+04 2.70554e+01 3.98574e+01 -9.15859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43547e+04 -1.52876e+04 -1.25930e+05 3.12840e+04 -9.46456e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 -1.05806e+02 1.98651e-04 DD step 29988999 load imb.: force 19.6% Step Time Lambda 29989000 599780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92905e+03 1.21341e+04 2.95339e+01 5.86554e+01 -9.11495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50801e+04 -1.52356e+04 -1.26314e+05 3.13665e+04 -9.49474e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 4.34569e+01 1.95714e-04 DD step 29989499 load imb.: force 21.2% Step Time Lambda 29989500 599790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11195e+03 1.24077e+04 1.71398e+01 6.25540e+01 -9.07518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53142e+04 -1.52740e+04 -1.25741e+05 3.15880e+04 -9.41527e+04 Temperature Pressure (bar) Constr. rmsd 3.02155e+02 2.79674e+01 1.97883e-04 DD step 29989999 load imb.: force 20.2% Step Time Lambda 29990000 599800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16212e+03 1.23346e+04 3.60937e+01 5.74268e+01 -9.12587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47145e+04 -1.53862e+04 -1.25769e+05 3.14317e+04 -9.43375e+04 Temperature Pressure (bar) Constr. rmsd 3.00660e+02 8.57364e+01 2.05094e-04 DD step 29990499 load imb.: force 21.3% Step Time Lambda 29990500 599810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19422e+03 1.21537e+04 2.91791e+01 3.93424e+01 -9.10488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45132e+04 -1.52891e+04 -1.25435e+05 3.19199e+04 -9.35148e+04 Temperature Pressure (bar) Constr. rmsd 3.05329e+02 2.54415e+00 1.89765e-04 DD step 29990999 load imb.: force 20.6% Step Time Lambda 29991000 599820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01105e+03 1.22070e+04 4.42971e+01 4.77642e+01 -9.11504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49429e+04 -1.52014e+04 -1.25985e+05 3.17685e+04 -9.42161e+04 Temperature Pressure (bar) Constr. rmsd 3.03881e+02 2.92981e+00 2.03772e-04 DD step 29991499 load imb.: force 20.0% Step Time Lambda 29991500 599830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03708e+03 1.19953e+04 2.97028e+01 5.39178e+01 -9.05070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48196e+04 -1.52378e+04 -1.25448e+05 3.15491e+04 -9.38992e+04 Temperature Pressure (bar) Constr. rmsd 3.01783e+02 -2.63154e+01 2.04945e-04 DD step 29991999 load imb.: force 20.4% Step Time Lambda 29992000 599840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10925e+03 1.23047e+04 2.83439e+01 5.95366e+01 -9.04266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46932e+04 -1.52878e+04 -1.24906e+05 3.15444e+04 -9.33613e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 -1.55690e+01 2.00965e-04 DD step 29992499 load imb.: force 17.2% Step Time Lambda 29992500 599850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91788e+03 1.25677e+04 3.53100e+01 8.19472e+01 -9.15205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48319e+04 -1.53340e+04 -1.26083e+05 3.15641e+04 -9.45193e+04 Temperature Pressure (bar) Constr. rmsd 3.01926e+02 7.56801e+01 1.98036e-04 DD step 29992999 load imb.: force 20.0% Step Time Lambda 29993000 599860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99244e+03 1.21001e+04 2.79525e+01 6.01405e+01 -9.07070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43143e+04 -1.52050e+04 -1.25046e+05 3.15209e+04 -9.35248e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 1.92264e+01 1.94986e-04 DD step 29993499 load imb.: force 18.8% Step Time Lambda 29993500 599870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99166e+03 1.22254e+04 3.07735e+01 7.61313e+01 -9.09073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48080e+04 -1.51237e+04 -1.25515e+05 3.19583e+04 -9.35566e+04 Temperature Pressure (bar) Constr. rmsd 3.05697e+02 9.03223e+01 2.03341e-04 DD step 29993999 load imb.: force 23.0% Step Time Lambda 29994000 599880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95203e+03 1.22506e+04 4.52185e+01 5.99146e+01 -9.08844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49057e+04 -1.52067e+04 -1.25689e+05 3.15173e+04 -9.41717e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 2.76064e+00 1.93849e-04 DD step 29994499 load imb.: force 18.0% Step Time Lambda 29994500 599890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95930e+03 1.20384e+04 2.38117e+01 9.89603e+01 -9.08932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47056e+04 -1.51153e+04 -1.25594e+05 3.08900e+04 -9.47037e+04 Temperature Pressure (bar) Constr. rmsd 2.95478e+02 6.33171e+01 1.94345e-04 DD step 29994999 load imb.: force 19.5% Step Time Lambda 29995000 599900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03168e+03 1.22499e+04 3.09702e+01 6.99934e+01 -9.09579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48419e+04 -1.53371e+04 -1.25754e+05 3.17518e+04 -9.40025e+04 Temperature Pressure (bar) Constr. rmsd 3.03721e+02 -5.11143e+01 1.97866e-04 DD step 29995499 load imb.: force 24.3% Step Time Lambda 29995500 599910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94200e+03 1.24710e+04 2.65723e+01 6.26765e+01 -9.09442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54552e+04 -1.52876e+04 -1.26185e+05 3.17291e+04 -9.44557e+04 Temperature Pressure (bar) Constr. rmsd 3.03504e+02 -4.78623e+01 1.97514e-04 DD step 29995999 load imb.: force 21.4% Step Time Lambda 29996000 599920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15561e+03 1.22558e+04 3.79825e+01 9.32875e+01 -9.10164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48390e+04 -1.51841e+04 -1.25497e+05 3.13046e+04 -9.41923e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 4.29703e+01 1.99179e-04 DD step 29996499 load imb.: force 17.8% Step Time Lambda 29996500 599930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00796e+03 1.22054e+04 2.89245e+01 5.09394e+01 -9.08449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47056e+04 -1.52551e+04 -1.25512e+05 3.17385e+04 -9.37738e+04 Temperature Pressure (bar) Constr. rmsd 3.03594e+02 2.03219e+01 1.87225e-04 DD step 29996999 load imb.: force 20.1% Step Time Lambda 29997000 599940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07011e+03 1.21714e+04 3.54337e+01 6.26376e+01 -9.11969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53554e+04 -1.52418e+04 -1.26455e+05 3.16191e+04 -9.48354e+04 Temperature Pressure (bar) Constr. rmsd 3.02452e+02 5.69754e+01 2.01324e-04 DD step 29997499 load imb.: force 16.6% Step Time Lambda 29997500 599950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20625e+03 1.24324e+04 3.42267e+01 5.55707e+01 -9.13487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55447e+04 -1.52745e+04 -1.26439e+05 3.16249e+04 -9.48146e+04 Temperature Pressure (bar) Constr. rmsd 3.02507e+02 -8.22261e-01 1.93029e-04 DD step 29997999 load imb.: force 21.7% Step Time Lambda 29998000 599960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82672e+03 1.20601e+04 2.84793e+01 5.37065e+01 -9.08185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49651e+04 -1.51099e+04 -1.25924e+05 3.14506e+04 -9.44739e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 8.13227e+00 2.00458e-04 DD step 29998499 load imb.: force 17.3% Step Time Lambda 29998500 599970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10983e+03 1.20881e+04 2.57042e+01 6.76845e+01 -9.07328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46103e+04 -1.51981e+04 -1.25250e+05 3.14490e+04 -9.38010e+04 Temperature Pressure (bar) Constr. rmsd 3.00825e+02 2.54379e+01 1.94900e-04 DD step 29998999 load imb.: force 20.9% Step Time Lambda 29999000 599980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02562e+03 1.23207e+04 2.11334e+01 5.89970e+01 -9.12147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43732e+04 -1.51721e+04 -1.25334e+05 3.18035e+04 -9.35301e+04 Temperature Pressure (bar) Constr. rmsd 3.04216e+02 2.14951e+01 1.98071e-04 DD step 29999499 load imb.: force 21.2% Step Time Lambda 29999500 599990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10303e+03 1.24423e+04 2.99481e+01 5.01575e+01 -9.12955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50391e+04 -1.54117e+04 -1.26121e+05 3.14662e+04 -9.46547e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 8.77486e+00 2.06985e-04 DD step 29999999 load imb.: force 16.3% Step Time Lambda 30000000 600000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13011e+03 1.21856e+04 1.95514e+01 7.22320e+01 -9.07625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51681e+04 -1.52157e+04 -1.25739e+05 3.11673e+04 -9.45715e+04 Temperature Pressure (bar) Constr. rmsd 2.98130e+02 -2.91752e+01 1.94937e-04 DD step 30000499 load imb.: force 17.6% Step Time Lambda 30000500 600010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02548e+03 1.21925e+04 3.36418e+01 6.47779e+01 -9.10550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44740e+04 -1.52052e+04 -1.25418e+05 3.13246e+04 -9.40932e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 -2.02263e+01 1.94768e-04 DD step 30000999 load imb.: force 26.6% Step Time Lambda 30001000 600020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13383e+03 1.21290e+04 4.05791e+01 5.45890e+01 -9.14310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46835e+04 -1.53391e+04 -1.26096e+05 3.11760e+04 -9.49197e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 7.46600e+01 2.01144e-04 DD step 30001499 load imb.: force 17.6% Step Time Lambda 30001500 600030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01439e+03 1.22258e+04 3.41085e+01 7.08518e+01 -9.11551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46958e+04 -1.52760e+04 -1.25782e+05 3.14322e+04 -9.43496e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 -5.30220e+00 1.97004e-04 DD step 30001999 load imb.: force 21.6% Step Time Lambda 30002000 600040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02869e+03 1.22974e+04 4.02662e+01 6.81770e+01 -9.09271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45366e+04 -1.52197e+04 -1.25249e+05 3.13739e+04 -9.38749e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 -1.44772e+01 1.95075e-04 DD step 30002499 load imb.: force 17.8% Step Time Lambda 30002500 600050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05044e+03 1.20820e+04 3.14247e+01 8.57727e+01 -9.09991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50401e+04 -1.50303e+04 -1.25820e+05 3.14195e+04 -9.44003e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 -6.53939e+01 1.98578e-04 DD step 30002999 load imb.: force 21.0% Step Time Lambda 30003000 600060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20152e+03 1.22982e+04 2.97022e+01 4.89081e+01 -9.11646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42389e+04 -1.53782e+04 -1.25203e+05 3.15298e+04 -9.36735e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 -1.92213e+01 1.88587e-04 DD step 30003499 load imb.: force 19.7% Step Time Lambda 30003500 600070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05904e+03 1.22517e+04 2.97781e+01 4.21130e+01 -9.08431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46288e+04 -1.52726e+04 -1.25362e+05 3.14297e+04 -9.39321e+04 Temperature Pressure (bar) Constr. rmsd 3.00640e+02 -1.86569e+01 1.95283e-04 DD step 30003999 load imb.: force 19.0% Step Time Lambda 30004000 600080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18706e+03 1.23461e+04 3.01405e+01 5.77654e+01 -9.07977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47600e+04 -1.53232e+04 -1.25260e+05 3.15798e+04 -9.36801e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 -3.97603e+01 2.12417e-04 DD step 30004499 load imb.: force 19.3% Step Time Lambda 30004500 600090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26645e+03 1.22368e+04 3.32134e+01 5.78951e+01 -9.09353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46574e+04 -1.51662e+04 -1.25165e+05 3.15281e+04 -9.36364e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 1.74642e+00 1.93919e-04 DD step 30004999 load imb.: force 18.3% Step Time Lambda 30005000 600100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96756e+03 1.23299e+04 1.97013e+01 5.69794e+01 -9.08700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44952e+04 -1.51048e+04 -1.25096e+05 3.14585e+04 -9.36374e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 -3.02466e+01 1.87691e-04 DD step 30005499 load imb.: force 22.5% Step Time Lambda 30005500 600110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96216e+03 1.20031e+04 2.94662e+01 6.98620e+01 -9.12205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41354e+04 -1.51106e+04 -1.25402e+05 3.15346e+04 -9.38673e+04 Temperature Pressure (bar) Constr. rmsd 3.01643e+02 -4.03229e+01 2.00766e-04 DD step 30005999 load imb.: force 18.7% Step Time Lambda 30006000 600120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07741e+03 1.22392e+04 3.21949e+01 6.18126e+01 -9.16972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45636e+04 -1.51870e+04 -1.26037e+05 3.14493e+04 -9.45879e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 -7.25880e+01 1.99447e-04 DD step 30006499 load imb.: force 19.8% Step Time Lambda 30006500 600130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24210e+03 1.24418e+04 2.85392e+01 7.19849e+01 -9.10996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50866e+04 -1.54267e+04 -1.25828e+05 3.09480e+04 -9.48804e+04 Temperature Pressure (bar) Constr. rmsd 2.96033e+02 -4.75551e+01 1.95143e-04 DD step 30006999 load imb.: force 19.9% Step Time Lambda 30007000 600140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00418e+03 1.24403e+04 2.10256e+01 7.82625e+01 -9.10025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51655e+04 -1.53154e+04 -1.25940e+05 3.12978e+04 -9.46420e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 -6.22507e+01 2.00159e-04 DD step 30007499 load imb.: force 16.6% Step Time Lambda 30007500 600150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93604e+03 1.21390e+04 2.81244e+01 6.88121e+01 -9.08002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47195e+04 -1.50316e+04 -1.25379e+05 3.10043e+04 -9.43750e+04 Temperature Pressure (bar) Constr. rmsd 2.96571e+02 -3.47984e+01 1.90460e-04 DD step 30007999 load imb.: force 18.7% Step Time Lambda 30008000 600160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11742e+03 1.21670e+04 3.22965e+01 8.26966e+01 -9.10443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46620e+04 -1.53623e+04 -1.25669e+05 3.10495e+04 -9.46197e+04 Temperature Pressure (bar) Constr. rmsd 2.97003e+02 -3.51547e+01 1.83372e-04 DD step 30008499 load imb.: force 19.9% Step Time Lambda 30008500 600170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10116e+03 1.22356e+04 4.49967e+01 6.27300e+01 -9.16694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43432e+04 -1.52049e+04 -1.25773e+05 3.12679e+04 -9.45051e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 -1.07980e+01 1.99718e-04 DD step 30008999 load imb.: force 18.5% Step Time Lambda 30009000 600180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95878e+03 1.24074e+04 3.00926e+01 6.14209e+01 -9.09295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49764e+04 -1.53473e+04 -1.25795e+05 3.14579e+04 -9.43376e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 3.25783e+01 1.99757e-04 DD step 30009499 load imb.: force 20.6% Step Time Lambda 30009500 600190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09836e+03 1.24114e+04 3.22476e+01 6.60680e+01 -9.18651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56143e+04 -1.52232e+04 -1.27094e+05 3.11697e+04 -9.59248e+04 Temperature Pressure (bar) Constr. rmsd 2.98153e+02 -4.02068e+01 1.99794e-04 DD step 30009999 load imb.: force 23.8% Step Time Lambda 30010000 600200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04105e+03 1.20493e+04 3.43128e+01 7.11158e+01 -9.09082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44071e+04 -1.51657e+04 -1.25285e+05 3.12149e+04 -9.40703e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 2.89681e+01 1.92558e-04 DD step 30010499 load imb.: force 17.1% Step Time Lambda 30010500 600210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14397e+03 1.20616e+04 4.10357e+01 6.16589e+01 -9.13860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40669e+04 -1.51349e+04 -1.25280e+05 3.11928e+04 -9.40868e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 -6.35760e+01 1.93044e-04 DD step 30010999 load imb.: force 19.6% Step Time Lambda 30011000 600220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11625e+03 1.23673e+04 2.81800e+01 6.20960e+01 -9.14953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49850e+04 -1.53892e+04 -1.26296e+05 3.17342e+04 -9.45615e+04 Temperature Pressure (bar) Constr. rmsd 3.03554e+02 -2.69442e+01 1.97146e-04 DD step 30011499 load imb.: force 18.5% Step Time Lambda 30011500 600230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10838e+03 1.21420e+04 3.36708e+01 6.08973e+01 -9.14527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45359e+04 -1.51602e+04 -1.25804e+05 3.09278e+04 -9.48762e+04 Temperature Pressure (bar) Constr. rmsd 2.95839e+02 -2.99197e+01 1.84931e-04 DD step 30011999 load imb.: force 19.5% Step Time Lambda 30012000 600240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01577e+03 1.22109e+04 2.65063e+01 4.78011e+01 -9.14706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46116e+04 -1.51978e+04 -1.25979e+05 3.14076e+04 -9.45714e+04 Temperature Pressure (bar) Constr. rmsd 3.00429e+02 -5.40683e+01 1.97553e-04 DD step 30012499 load imb.: force 26.1% Step Time Lambda 30012500 600250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07459e+03 1.20526e+04 2.05811e+01 5.70072e+01 -9.12530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45447e+04 -1.52922e+04 -1.25885e+05 3.13756e+04 -9.45095e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 4.61096e+01 1.96958e-04 DD step 30012999 load imb.: force 24.4% Step Time Lambda 30013000 600260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10281e+03 1.23210e+04 1.80517e+01 4.90122e+01 -9.13683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53531e+04 -1.53752e+04 -1.26606e+05 3.16683e+04 -9.49373e+04 Temperature Pressure (bar) Constr. rmsd 3.02923e+02 5.02796e+01 2.19818e-04 DD step 30013499 load imb.: force 18.4% Step Time Lambda 30013500 600270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08121e+03 1.22301e+04 1.85519e+01 6.91754e+01 -9.13091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44972e+04 -1.52925e+04 -1.25700e+05 3.15995e+04 -9.41004e+04 Temperature Pressure (bar) Constr. rmsd 3.02264e+02 -4.16764e+01 1.96992e-04 DD step 30013999 load imb.: force 19.9% Step Time Lambda 30014000 600280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12758e+03 1.21044e+04 3.81982e+01 7.54503e+01 -9.09205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46678e+04 -1.51875e+04 -1.25430e+05 3.19175e+04 -9.35125e+04 Temperature Pressure (bar) Constr. rmsd 3.05306e+02 4.08467e+01 1.97855e-04 DD step 30014499 load imb.: force 23.2% Step Time Lambda 30014500 600290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05683e+03 1.23468e+04 2.96031e+01 5.78335e+01 -9.10101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54878e+04 -1.54158e+04 -1.26423e+05 3.10480e+04 -9.53746e+04 Temperature Pressure (bar) Constr. rmsd 2.96990e+02 1.00665e+02 1.93387e-04 DD step 30014999 load imb.: force 19.9% Step Time Lambda 30015000 600300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22354e+03 1.23695e+04 2.36545e+01 6.04918e+01 -9.12692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46395e+04 -1.54113e+04 -1.25643e+05 3.12543e+04 -9.43886e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 5.10430e+00 1.86080e-04 DD step 30015499 load imb.: force 20.6% Step Time Lambda 30015500 600310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19786e+03 1.25006e+04 2.59570e+01 6.53644e+01 -9.18150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48450e+04 -1.54596e+04 -1.26330e+05 3.16729e+04 -9.46569e+04 Temperature Pressure (bar) Constr. rmsd 3.02966e+02 -9.32470e+00 2.07420e-04 DD step 30015999 load imb.: force 20.1% Step Time Lambda 30016000 600320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12056e+03 1.21810e+04 2.74914e+01 6.14786e+01 -9.11968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49489e+04 -1.53737e+04 -1.26129e+05 3.13914e+04 -9.47376e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 1.24769e+02 1.94237e-04 DD step 30016499 load imb.: force 16.3% Step Time Lambda 30016500 600330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08910e+03 1.20323e+04 3.69205e+01 5.83738e+01 -9.14918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43311e+04 -1.52178e+04 -1.25824e+05 3.18244e+04 -9.39996e+04 Temperature Pressure (bar) Constr. rmsd 3.04416e+02 5.46620e+01 2.18918e-04 DD step 30016999 load imb.: force 20.2% Step Time Lambda 30017000 600340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99547e+03 1.24200e+04 3.18943e+01 5.66251e+01 -9.13371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44386e+04 -1.52194e+04 -1.25491e+05 3.14378e+04 -9.40534e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 -1.07524e+02 1.90636e-04 DD step 30017499 load imb.: force 20.5% Step Time Lambda 30017500 600350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09834e+03 1.23325e+04 3.40995e+01 5.12449e+01 -9.16491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50488e+04 -1.53170e+04 -1.26499e+05 3.14957e+04 -9.50030e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 7.74604e+00 1.97460e-04 DD step 30017999 load imb.: force 18.9% Step Time Lambda 30018000 600360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92647e+03 1.21991e+04 2.16351e+01 7.50741e+01 -9.11296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50571e+04 -1.52987e+04 -1.26263e+05 3.11547e+04 -9.51084e+04 Temperature Pressure (bar) Constr. rmsd 2.98010e+02 -7.20074e+01 1.89924e-04 DD step 30018499 load imb.: force 17.4% Step Time Lambda 30018500 600370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02277e+03 1.22870e+04 3.26325e+01 6.46487e+01 -9.08618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50330e+04 -1.52990e+04 -1.25787e+05 3.11417e+04 -9.46450e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 -2.64370e+01 1.97627e-04 DD step 30018999 load imb.: force 20.1% Step Time Lambda 30019000 600380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98762e+03 1.22148e+04 2.59204e+01 6.96057e+01 -9.13021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49006e+04 -1.52489e+04 -1.26154e+05 3.16374e+04 -9.45162e+04 Temperature Pressure (bar) Constr. rmsd 3.02627e+02 4.88376e+01 1.92806e-04 DD step 30019499 load imb.: force 21.2% Step Time Lambda 30019500 600390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02671e+03 1.21555e+04 2.85660e+01 7.85145e+01 -9.11426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51736e+04 -1.52478e+04 -1.26275e+05 3.17693e+04 -9.45054e+04 Temperature Pressure (bar) Constr. rmsd 3.03889e+02 1.06427e+02 1.88473e-04 DD step 30019999 load imb.: force 19.3% Step Time Lambda 30020000 600400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95335e+03 1.23117e+04 1.42985e+01 6.91709e+01 -9.12579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47875e+04 -1.53302e+04 -1.26027e+05 3.12464e+04 -9.47808e+04 Temperature Pressure (bar) Constr. rmsd 2.98887e+02 -8.05116e+01 1.96194e-04 DD step 30020499 load imb.: force 20.8% Step Time Lambda 30020500 600410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10722e+03 1.22817e+04 1.76891e+01 8.53644e+01 -9.05948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47674e+04 -1.53295e+04 -1.25200e+05 3.15428e+04 -9.36569e+04 Temperature Pressure (bar) Constr. rmsd 3.01722e+02 -1.30837e+02 2.14420e-04 DD step 30020999 load imb.: force 21.2% Step Time Lambda 30021000 600420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00017e+03 1.23236e+04 1.98005e+01 3.63047e+01 -9.12628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44926e+04 -1.54140e+04 -1.25789e+05 3.13647e+04 -9.44248e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 2.19196e+01 1.95124e-04 DD step 30021499 load imb.: force 17.3% Step Time Lambda 30021500 600430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98053e+03 1.22497e+04 2.69916e+01 9.71963e+01 -9.06953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47094e+04 -1.51610e+04 -1.25211e+05 3.14235e+04 -9.37877e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 5.73258e+01 1.93445e-04 DD step 30021999 load imb.: force 20.4% Step Time Lambda 30022000 600440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10878e+03 1.24413e+04 2.35568e+01 4.91183e+01 -9.09899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49788e+04 -1.53529e+04 -1.25699e+05 3.16143e+04 -9.40846e+04 Temperature Pressure (bar) Constr. rmsd 3.02407e+02 -1.21289e+01 1.94004e-04 DD step 30022499 load imb.: force 18.1% Step Time Lambda 30022500 600450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02607e+03 1.22107e+04 2.89520e+01 6.16762e+01 -9.14708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44325e+04 -1.51811e+04 -1.25757e+05 3.16128e+04 -9.41441e+04 Temperature Pressure (bar) Constr. rmsd 3.02391e+02 -2.62145e+01 1.99527e-04 DD step 30022999 load imb.: force 21.5% Step Time Lambda 30023000 600460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12949e+03 1.23369e+04 1.62469e+01 7.01265e+01 -9.07047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50535e+04 -1.53673e+04 -1.25573e+05 3.10320e+04 -9.45408e+04 Temperature Pressure (bar) Constr. rmsd 2.96836e+02 -9.58371e+00 1.78204e-04 DD step 30023499 load imb.: force 20.2% Step Time Lambda 30023500 600470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02835e+03 1.19876e+04 2.47530e+01 9.27894e+01 -9.10350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42111e+04 -1.51372e+04 -1.25250e+05 3.10098e+04 -9.42400e+04 Temperature Pressure (bar) Constr. rmsd 2.96624e+02 -6.03608e+00 1.86227e-04 DD step 30023999 load imb.: force 20.0% Step Time Lambda 30024000 600480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02284e+03 1.20508e+04 3.35474e+01 7.54304e+01 -9.08486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44844e+04 -1.52649e+04 -1.25415e+05 3.15671e+04 -9.38482e+04 Temperature Pressure (bar) Constr. rmsd 3.01954e+02 2.15889e+01 1.91256e-04 DD step 30024499 load imb.: force 23.6% Step Time Lambda 30024500 600490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07646e+03 1.22102e+04 3.46666e+01 7.03370e+01 -9.14984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45902e+04 -1.53704e+04 -1.26067e+05 3.15874e+04 -9.44800e+04 Temperature Pressure (bar) Constr. rmsd 3.02148e+02 -3.35240e+01 1.92481e-04 DD step 30024999 load imb.: force 22.9% Step Time Lambda 30025000 600500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27976e+03 1.22058e+04 2.62883e+01 8.69407e+01 -9.10251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47046e+04 -1.52959e+04 -1.25427e+05 3.13341e+04 -9.40927e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 3.06910e+01 1.94782e-04 DD step 30025499 load imb.: force 18.3% Step Time Lambda 30025500 600510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99663e+03 1.24326e+04 3.31490e+01 8.33783e+01 -9.08431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46741e+04 -1.53419e+04 -1.25313e+05 3.15934e+04 -9.37200e+04 Temperature Pressure (bar) Constr. rmsd 3.02206e+02 -4.36375e+01 1.95400e-04 DD step 30025999 load imb.: force 21.7% Step Time Lambda 30026000 600520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00066e+03 1.22836e+04 4.09151e+01 7.27978e+01 -9.08300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50864e+04 -1.52681e+04 -1.25787e+05 3.13946e+04 -9.43920e+04 Temperature Pressure (bar) Constr. rmsd 3.00304e+02 8.37642e+01 2.03485e-04 DD step 30026499 load imb.: force 20.4% Step Time Lambda 30026500 600530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06495e+03 1.21685e+04 2.81138e+01 4.97217e+01 -9.08595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46378e+04 -1.53077e+04 -1.25494e+05 3.13908e+04 -9.41030e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 -2.80345e+01 1.99147e-04 DD step 30026999 load imb.: force 19.0% Step Time Lambda 30027000 600540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02367e+03 1.23294e+04 2.68954e+01 7.54152e+01 -9.12355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54300e+04 -1.52337e+04 -1.26444e+05 3.16604e+04 -9.47834e+04 Temperature Pressure (bar) Constr. rmsd 3.02847e+02 -1.74872e+01 1.92943e-04 DD step 30027499 load imb.: force 19.8% Step Time Lambda 30027500 600550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06070e+03 1.22050e+04 3.60942e+01 6.80666e+01 -9.10499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47859e+04 -1.52551e+04 -1.25721e+05 3.16576e+04 -9.40635e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 3.29959e+01 1.97587e-04 DD step 30027999 load imb.: force 21.0% Step Time Lambda 30028000 600560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95977e+03 1.24632e+04 3.03867e+01 5.71676e+01 -9.10132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53324e+04 -1.53240e+04 -1.26159e+05 3.11321e+04 -9.50269e+04 Temperature Pressure (bar) Constr. rmsd 2.97794e+02 7.75741e+01 1.93504e-04 DD step 30028499 load imb.: force 19.2% Step Time Lambda 30028500 600570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90366e+03 1.23358e+04 3.06771e+01 4.79658e+01 -9.08442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47195e+04 -1.51649e+04 -1.25411e+05 3.13647e+04 -9.40458e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 -6.28183e+01 1.98348e-04 DD step 30028999 load imb.: force 19.9% Step Time Lambda 30029000 600580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13986e+03 1.22432e+04 3.54797e+01 7.67773e+01 -9.10183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45767e+04 -1.53188e+04 -1.25419e+05 3.15993e+04 -9.38193e+04 Temperature Pressure (bar) Constr. rmsd 3.02262e+02 -3.22977e+01 2.04136e-04 DD step 30029499 load imb.: force 22.1% Step Time Lambda 30029500 600590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15495e+03 1.24856e+04 1.54043e+01 5.44927e+01 -9.05041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47554e+04 -1.53705e+04 -1.24920e+05 3.19831e+04 -9.29364e+04 Temperature Pressure (bar) Constr. rmsd 3.05934e+02 -5.26495e+01 1.95140e-04 DD step 30029999 load imb.: force 21.5% Step Time Lambda 30030000 600600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00290e+03 1.22058e+04 3.37404e+01 5.70870e+01 -9.09391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42832e+04 -1.52721e+04 -1.25195e+05 3.20975e+04 -9.30973e+04 Temperature Pressure (bar) Constr. rmsd 3.07029e+02 -7.73926e+01 1.95720e-04 DD step 30030499 load imb.: force 19.7% Step Time Lambda 30030500 600610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33670e+03 1.22109e+04 2.35864e+01 5.46743e+01 -9.14169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51200e+04 -1.52113e+04 -1.26122e+05 3.12069e+04 -9.49154e+04 Temperature Pressure (bar) Constr. rmsd 2.98509e+02 4.69736e+01 1.99218e-04 DD step 30030999 load imb.: force 18.9% Step Time Lambda 30031000 600620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16756e+03 1.22227e+04 3.08935e+01 5.23344e+01 -9.12135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49173e+04 -1.53876e+04 -1.26045e+05 3.16380e+04 -9.44068e+04 Temperature Pressure (bar) Constr. rmsd 3.02633e+02 -5.21126e+01 1.98968e-04 DD step 30031499 load imb.: force 20.0% Step Time Lambda 30031500 600630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02937e+03 1.22112e+04 5.01953e+01 5.06394e+01 -9.13689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45440e+04 -1.52129e+04 -1.25784e+05 3.15824e+04 -9.42020e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 -1.02322e+02 1.90940e-04 DD step 30031999 load imb.: force 17.3% Step Time Lambda 30032000 600640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93043e+03 1.23644e+04 2.13338e+01 7.01593e+01 -9.07315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46279e+04 -1.53267e+04 -1.25300e+05 3.20071e+04 -9.32927e+04 Temperature Pressure (bar) Constr. rmsd 3.06164e+02 1.07057e+02 2.06944e-04 DD step 30032499 load imb.: force 19.5% Step Time Lambda 30032500 600650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10206e+03 1.22033e+04 2.01723e+01 6.71357e+01 -9.17133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43294e+04 -1.51549e+04 -1.25805e+05 3.16263e+04 -9.41787e+04 Temperature Pressure (bar) Constr. rmsd 3.02521e+02 4.57292e+01 2.01090e-04 DD step 30032999 load imb.: force 21.3% Step Time Lambda 30033000 600660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93982e+03 1.22518e+04 3.83151e+01 8.24703e+01 -9.10892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47420e+04 -1.50750e+04 -1.25594e+05 3.13813e+04 -9.42124e+04 Temperature Pressure (bar) Constr. rmsd 3.00178e+02 4.00953e-01 2.02137e-04 DD step 30033499 load imb.: force 20.0% Step Time Lambda 30033500 600670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01074e+03 1.23751e+04 2.75349e+01 5.53428e+01 -9.09243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51150e+04 -1.53470e+04 -1.25918e+05 3.09024e+04 -9.50153e+04 Temperature Pressure (bar) Constr. rmsd 2.95596e+02 2.26707e+01 1.97044e-04 DD step 30033999 load imb.: force 16.9% Step Time Lambda 30034000 600680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16158e+03 1.23236e+04 3.15994e+01 5.80018e+01 -9.12292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45123e+04 -1.52629e+04 -1.25430e+05 3.14481e+04 -9.39816e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 -1.02352e+02 2.00769e-04 DD step 30034499 load imb.: force 18.0% Step Time Lambda 30034500 600690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21772e+03 1.24081e+04 3.80027e+01 4.99643e+01 -9.12269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53533e+04 -1.53039e+04 -1.26170e+05 3.13490e+04 -9.48213e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 -8.99020e+01 1.95753e-04 DD step 30034999 load imb.: force 18.6% Step Time Lambda 30035000 600700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16015e+03 1.23002e+04 4.82856e+01 5.76984e+01 -9.12131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50576e+04 -1.53257e+04 -1.26030e+05 3.09536e+04 -9.50764e+04 Temperature Pressure (bar) Constr. rmsd 2.96086e+02 -2.01642e+01 1.96237e-04 DD step 30035499 load imb.: force 19.1% Step Time Lambda 30035500 600710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09206e+03 1.22359e+04 4.47930e+01 5.34843e+01 -9.15372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45792e+04 -1.53097e+04 -1.26000e+05 3.12863e+04 -9.47137e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 -4.62453e+01 1.91271e-04 DD step 30035999 load imb.: force 22.4% Step Time Lambda 30036000 600720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07122e+03 1.21993e+04 4.48356e+01 6.60065e+01 -9.10798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46644e+04 -1.51897e+04 -1.25553e+05 3.11076e+04 -9.44451e+04 Temperature Pressure (bar) Constr. rmsd 2.97559e+02 -1.19003e+02 1.90994e-04 DD step 30036499 load imb.: force 18.6% Step Time Lambda 30036500 600730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16331e+03 1.23968e+04 3.63637e+01 5.95252e+01 -9.16038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48779e+04 -1.53559e+04 -1.26182e+05 3.13026e+04 -9.48790e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 -2.61190e+01 2.03349e-04 DD step 30036999 load imb.: force 22.6% Step Time Lambda 30037000 600740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24178e+03 1.21390e+04 4.31964e+01 5.67528e+01 -9.13827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44526e+04 -1.53250e+04 -1.25680e+05 3.14247e+04 -9.42549e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 4.96970e+01 1.89754e-04 DD step 30037499 load imb.: force 21.0% Step Time Lambda 30037500 600750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95488e+03 1.22561e+04 3.55057e+01 6.05928e+01 -9.05306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50667e+04 -1.53762e+04 -1.25666e+05 3.15061e+04 -9.41602e+04 Temperature Pressure (bar) Constr. rmsd 3.01372e+02 -4.51808e+01 1.93525e-04 DD step 30037999 load imb.: force 19.1% Step Time Lambda 30038000 600760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08588e+03 1.24508e+04 2.24099e+01 5.99275e+01 -9.18163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50546e+04 -1.53555e+04 -1.26607e+05 3.11124e+04 -9.54950e+04 Temperature Pressure (bar) Constr. rmsd 2.97606e+02 -1.02514e+01 1.96597e-04 DD step 30038499 load imb.: force 20.2% Step Time Lambda 30038500 600770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05540e+03 1.24778e+04 3.37638e+01 6.01387e+01 -9.09042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52240e+04 -1.53422e+04 -1.25843e+05 3.18617e+04 -9.39816e+04 Temperature Pressure (bar) Constr. rmsd 3.04773e+02 -5.14426e+01 1.91843e-04 DD step 30038999 load imb.: force 17.1% Step Time Lambda 30039000 600780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04227e+03 1.22907e+04 3.94647e+01 5.75873e+01 -9.13330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47510e+04 -1.52888e+04 -1.25943e+05 3.10621e+04 -9.48807e+04 Temperature Pressure (bar) Constr. rmsd 2.97124e+02 -5.74658e+00 1.96407e-04 DD step 30039499 load imb.: force 22.8% Step Time Lambda 30039500 600790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12013e+03 1.22800e+04 2.36068e+01 6.87732e+01 -9.10107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50466e+04 -1.52881e+04 -1.25853e+05 3.18305e+04 -9.40224e+04 Temperature Pressure (bar) Constr. rmsd 3.04474e+02 2.13518e+01 1.81797e-04 DD step 30039999 load imb.: force 21.4% Step Time Lambda 30040000 600800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27862e+03 1.21658e+04 3.65229e+01 6.67283e+01 -9.10422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46848e+04 -1.53218e+04 -1.25501e+05 3.14423e+04 -9.40590e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 2.13998e+01 2.00205e-04 DD step 30040499 load imb.: force 22.0% Step Time Lambda 30040500 600810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34540e+03 1.20438e+04 4.37158e+01 6.86946e+01 -9.12069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52832e+04 -1.52712e+04 -1.26260e+05 3.07262e+04 -9.55335e+04 Temperature Pressure (bar) Constr. rmsd 2.93911e+02 5.85256e+01 1.95841e-04 DD step 30040999 load imb.: force 21.8% Step Time Lambda 30041000 600820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00612e+03 1.24528e+04 3.56405e+01 8.26220e+01 -9.04660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50823e+04 -1.52874e+04 -1.25259e+05 3.11003e+04 -9.41583e+04 Temperature Pressure (bar) Constr. rmsd 2.97489e+02 -7.44119e+01 2.03354e-04 DD step 30041499 load imb.: force 20.1% Step Time Lambda 30041500 600830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23274e+03 1.21489e+04 6.39273e+01 5.86716e+01 -9.11596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45184e+04 -1.52270e+04 -1.25401e+05 3.15042e+04 -9.38965e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 -5.99978e+00 2.00582e-04 DD step 30041999 load imb.: force 19.1% Step Time Lambda 30042000 600840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32675e+03 1.22684e+04 5.66655e+01 7.56031e+01 -9.08278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49988e+04 -1.53173e+04 -1.25416e+05 3.14085e+04 -9.40079e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 8.90498e+01 1.90717e-04 DD step 30042499 load imb.: force 18.1% Step Time Lambda 30042500 600850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19202e+03 1.21714e+04 3.11170e+01 5.68234e+01 -9.12258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47315e+04 -1.53271e+04 -1.25833e+05 3.07801e+04 -9.50529e+04 Temperature Pressure (bar) Constr. rmsd 2.94426e+02 6.20783e+01 1.83285e-04 DD step 30042999 load imb.: force 20.6% Step Time Lambda 30043000 600860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17353e+03 1.23364e+04 2.58183e+01 5.72435e+01 -9.07164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52008e+04 -1.52560e+04 -1.25580e+05 3.12477e+04 -9.43325e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 3.98474e+00 1.87609e-04 DD step 30043499 load imb.: force 19.6% Step Time Lambda 30043500 600870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04450e+03 1.22232e+04 2.40773e+01 5.49988e+01 -9.11972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46200e+04 -1.51346e+04 -1.25605e+05 3.13770e+04 -9.42280e+04 Temperature Pressure (bar) Constr. rmsd 3.00136e+02 -4.73170e+01 1.98904e-04 DD step 30043999 load imb.: force 17.8% Step Time Lambda 30044000 600880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03163e+03 1.23944e+04 2.56668e+01 5.53581e+01 -9.10140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49886e+04 -1.52419e+04 -1.25737e+05 3.17276e+04 -9.40098e+04 Temperature Pressure (bar) Constr. rmsd 3.03490e+02 5.36084e+00 1.96985e-04 DD step 30044499 load imb.: force 18.7% Step Time Lambda 30044500 600890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07926e+03 1.22684e+04 3.27301e+01 8.81027e+01 -9.13830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42968e+04 -1.52089e+04 -1.25420e+05 3.09840e+04 -9.44363e+04 Temperature Pressure (bar) Constr. rmsd 2.96377e+02 1.39075e+01 2.05581e-04 DD step 30044999 load imb.: force 17.9% Step Time Lambda 30045000 600900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09844e+03 1.23271e+04 3.25411e+01 5.92013e+01 -9.05715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51099e+04 -1.54292e+04 -1.25593e+05 3.13889e+04 -9.42044e+04 Temperature Pressure (bar) Constr. rmsd 3.00250e+02 -6.42645e+01 1.97709e-04 DD step 30045499 load imb.: force 20.3% Step Time Lambda 30045500 600910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17113e+03 1.23034e+04 2.69899e+01 8.05060e+01 -9.11690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48618e+04 -1.53174e+04 -1.25766e+05 3.14019e+04 -9.43642e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 -7.92335e+01 2.03931e-04 DD step 30045999 load imb.: force 22.9% Step Time Lambda 30046000 600920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97655e+03 1.22417e+04 1.56337e+01 5.97971e+01 -9.06707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48223e+04 -1.53654e+04 -1.25565e+05 3.11467e+04 -9.44179e+04 Temperature Pressure (bar) Constr. rmsd 2.97934e+02 -1.74701e+01 1.84915e-04 DD step 30046499 load imb.: force 18.6% Step Time Lambda 30046500 600930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00571e+03 1.23250e+04 3.25088e+01 4.71133e+01 -9.08710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49649e+04 -1.52114e+04 -1.25637e+05 3.24025e+04 -9.32345e+04 Temperature Pressure (bar) Constr. rmsd 3.09946e+02 4.57976e+01 2.16808e-04 DD step 30046999 load imb.: force 19.1% Step Time Lambda 30047000 600940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90304e+03 1.22176e+04 2.62710e+01 5.04689e+01 -9.02980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50635e+04 -1.53072e+04 -1.25471e+05 3.16701e+04 -9.38011e+04 Temperature Pressure (bar) Constr. rmsd 3.02940e+02 -4.73197e+01 2.13316e-04 DD step 30047499 load imb.: force 18.3% Step Time Lambda 30047500 600950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04849e+03 1.20659e+04 3.61752e+01 6.56057e+01 -9.05490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46715e+04 -1.51388e+04 -1.25143e+05 3.14503e+04 -9.36929e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 -3.38127e+01 1.87447e-04 DD step 30047999 load imb.: force 18.9% Step Time Lambda 30048000 600960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91517e+03 1.23224e+04 3.78058e+01 3.71206e+01 -9.14297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47137e+04 -1.51977e+04 -1.26029e+05 3.14777e+04 -9.45509e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 -4.73053e+01 1.89881e-04 DD step 30048499 load imb.: force 21.2% Step Time Lambda 30048500 600970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08346e+03 1.24769e+04 3.10197e+01 9.08558e+01 -9.05814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54104e+04 -1.53765e+04 -1.25686e+05 3.10433e+04 -9.46427e+04 Temperature Pressure (bar) Constr. rmsd 2.96944e+02 -4.22833e+01 1.95600e-04 DD step 30048999 load imb.: force 17.3% Step Time Lambda 30049000 600980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03997e+03 1.23286e+04 2.11764e+01 8.19784e+01 -9.16169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47548e+04 -1.51567e+04 -1.26057e+05 3.15287e+04 -9.45280e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 -3.10585e+01 1.94191e-04 DD step 30049499 load imb.: force 20.1% Step Time Lambda 30049500 600990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20374e+03 1.21984e+04 3.31345e+01 4.30348e+01 -9.14131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46190e+04 -1.52293e+04 -1.25783e+05 3.14519e+04 -9.43312e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 -2.80318e+01 1.99074e-04 DD step 30049999 load imb.: force 17.5% Step Time Lambda 30050000 601000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00101e+03 1.21433e+04 2.62052e+01 4.88840e+01 -9.08267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51077e+04 -1.52256e+04 -1.25941e+05 3.19693e+04 -9.39713e+04 Temperature Pressure (bar) Constr. rmsd 3.05802e+02 -6.80640e+00 2.11683e-04 DD step 30050499 load imb.: force 17.1% Step Time Lambda 30050500 601010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09373e+03 1.21859e+04 2.36299e+01 6.45823e+01 -9.15869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53429e+04 -1.52486e+04 -1.26811e+05 3.05161e+04 -9.62944e+04 Temperature Pressure (bar) Constr. rmsd 2.91902e+02 8.79181e+01 1.91707e-04 DD step 30050999 load imb.: force 23.9% Step Time Lambda 30051000 601020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18680e+03 1.21289e+04 3.25004e+01 7.25789e+01 -9.11710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49729e+04 -1.53124e+04 -1.26035e+05 3.13015e+04 -9.47339e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 -6.04723e+01 1.91314e-04 DD step 30051499 load imb.: force 17.4% Step Time Lambda 30051500 601030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99013e+03 1.25047e+04 2.17755e+01 6.94616e+01 -9.08983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54615e+04 -1.53753e+04 -1.26149e+05 3.18321e+04 -9.43169e+04 Temperature Pressure (bar) Constr. rmsd 3.04489e+02 4.34353e+01 2.10277e-04 DD step 30051999 load imb.: force 20.4% Step Time Lambda 30052000 601040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13089e+03 1.20855e+04 4.00737e+01 6.57576e+01 -9.09243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46404e+04 -1.51736e+04 -1.25416e+05 3.09888e+04 -9.44272e+04 Temperature Pressure (bar) Constr. rmsd 2.96423e+02 -1.35282e+01 2.02625e-04 DD step 30052499 load imb.: force 19.4% Step Time Lambda 30052500 601050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19981e+03 1.20502e+04 2.58078e+01 6.00280e+01 -9.16022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44923e+04 -1.53377e+04 -1.26096e+05 3.11775e+04 -9.49189e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 -2.00674e+01 1.94216e-04 DD step 30052999 load imb.: force 19.2% Step Time Lambda 30053000 601060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98215e+03 1.23531e+04 4.65179e+01 6.29571e+01 -9.12744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56828e+04 -1.52964e+04 -1.26809e+05 3.18798e+04 -9.49292e+04 Temperature Pressure (bar) Constr. rmsd 3.04945e+02 -3.69906e+00 2.00200e-04 DD step 30053499 load imb.: force 18.9% Step Time Lambda 30053500 601070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01353e+03 1.23791e+04 2.88133e+01 7.61838e+01 -9.12557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44618e+04 -1.52615e+04 -1.25481e+05 3.17044e+04 -9.37769e+04 Temperature Pressure (bar) Constr. rmsd 3.03268e+02 6.11465e+01 2.10435e-04 DD step 30053999 load imb.: force 17.4% Step Time Lambda 30054000 601080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99227e+03 1.23497e+04 3.56485e+01 5.94944e+01 -9.12310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47099e+04 -1.51486e+04 -1.25652e+05 3.09609e+04 -9.46914e+04 Temperature Pressure (bar) Constr. rmsd 2.96156e+02 5.11834e+01 2.12091e-04 DD step 30054499 load imb.: force 20.1% Step Time Lambda 30054500 601090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14651e+03 1.21787e+04 3.59776e+01 7.13378e+01 -9.11556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45319e+04 -1.53358e+04 -1.25591e+05 3.11427e+04 -9.44480e+04 Temperature Pressure (bar) Constr. rmsd 2.97895e+02 -6.99375e+01 1.92893e-04 DD step 30054999 load imb.: force 19.0% Step Time Lambda 30055000 601100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73687e+03 1.22418e+04 3.81733e+01 7.47906e+01 -9.06131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47563e+04 -1.51974e+04 -1.25475e+05 3.14943e+04 -9.39808e+04 Temperature Pressure (bar) Constr. rmsd 3.01258e+02 -4.28949e+01 1.90080e-04 DD step 30055499 load imb.: force 18.1% Step Time Lambda 30055500 601110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13746e+03 1.21203e+04 1.92869e+01 6.94504e+01 -9.09018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47919e+04 -1.52228e+04 -1.25570e+05 3.17271e+04 -9.38429e+04 Temperature Pressure (bar) Constr. rmsd 3.03485e+02 8.48192e+01 1.93422e-04 DD step 30055999 load imb.: force 20.1% Step Time Lambda 30056000 601120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04742e+03 1.20097e+04 3.75508e+01 8.70614e+01 -9.08635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47895e+04 -1.52224e+04 -1.25694e+05 3.12299e+04 -9.44637e+04 Temperature Pressure (bar) Constr. rmsd 2.98729e+02 6.65174e+01 1.96116e-04 DD step 30056499 load imb.: force 24.3% Step Time Lambda 30056500 601130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03214e+03 1.23630e+04 3.45237e+01 5.91954e+01 -9.14639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47078e+04 -1.54337e+04 -1.26117e+05 3.12606e+04 -9.48560e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 3.76884e+01 1.91548e-04 DD step 30056999 load imb.: force 20.2% Step Time Lambda 30057000 601140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24501e+03 1.22744e+04 4.37004e+01 7.14766e+01 -9.15140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49798e+04 -1.54494e+04 -1.26309e+05 3.14863e+04 -9.48222e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 -7.36822e+00 2.03849e-04 DD step 30057499 load imb.: force 19.2% Step Time Lambda 30057500 601150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26262e+03 1.22409e+04 2.90102e+01 7.68582e+01 -9.13499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41586e+04 -1.52449e+04 -1.25144e+05 3.11752e+04 -9.39689e+04 Temperature Pressure (bar) Constr. rmsd 2.98206e+02 2.92999e+01 1.91379e-04 DD step 30057999 load imb.: force 18.4% Step Time Lambda 30058000 601160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94852e+03 1.21744e+04 4.53360e+01 3.80234e+01 -9.13132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44894e+04 -1.51829e+04 -1.25779e+05 3.14363e+04 -9.43430e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 1.11254e+02 1.95341e-04 DD step 30058499 load imb.: force 19.9% Step Time Lambda 30058500 601170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00224e+03 1.23188e+04 3.50044e+01 5.61715e+01 -9.09297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52895e+04 -1.52091e+04 -1.26016e+05 3.12595e+04 -9.47565e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 -3.06169e+01 1.81891e-04 DD step 30058999 load imb.: force 18.8% Step Time Lambda 30059000 601180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14201e+03 1.21644e+04 3.43138e+01 8.08308e+01 -9.07677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47610e+04 -1.52769e+04 -1.25384e+05 3.12030e+04 -9.41810e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 -1.07043e+01 1.89529e-04 DD step 30059499 load imb.: force 17.7% Step Time Lambda 30059500 601190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05466e+03 1.20858e+04 4.39335e+01 8.71368e+01 -9.12536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42060e+04 -1.52295e+04 -1.25418e+05 3.11217e+04 -9.42959e+04 Temperature Pressure (bar) Constr. rmsd 2.97694e+02 -5.37355e+00 1.81863e-04 DD step 30059999 load imb.: force 21.7% Step Time Lambda 30060000 601200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03584e+03 1.22416e+04 2.27360e+01 7.89433e+01 -9.11818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43178e+04 -1.52171e+04 -1.25338e+05 3.07828e+04 -9.45548e+04 Temperature Pressure (bar) Constr. rmsd 2.94453e+02 -1.01518e+02 1.84606e-04 DD step 30060499 load imb.: force 19.6% Step Time Lambda 30060500 601210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11932e+03 1.23927e+04 2.96856e+01 4.66807e+01 -9.08343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46017e+04 -1.55178e+04 -1.25365e+05 3.11694e+04 -9.41960e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 -3.31087e+01 1.96999e-04 DD step 30060999 load imb.: force 18.9% Step Time Lambda 30061000 601220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85765e+03 1.21940e+04 3.80856e+01 7.58724e+01 -9.12075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48929e+04 -1.51121e+04 -1.26047e+05 3.13001e+04 -9.47467e+04 Temperature Pressure (bar) Constr. rmsd 2.99401e+02 -2.92102e+00 1.94303e-04 DD step 30061499 load imb.: force 18.1% Step Time Lambda 30061500 601230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02965e+03 1.21548e+04 3.46792e+01 8.57975e+01 -9.12478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49203e+04 -1.51938e+04 -1.26057e+05 3.10221e+04 -9.50349e+04 Temperature Pressure (bar) Constr. rmsd 2.96742e+02 1.48817e+01 1.94111e-04 DD step 30061999 load imb.: force 21.7% Step Time Lambda 30062000 601240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08537e+03 1.22730e+04 3.81579e+01 5.62039e+01 -9.14492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45495e+04 -1.52556e+04 -1.25802e+05 3.12692e+04 -9.45324e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 -4.39650e-02 1.97018e-04 DD step 30062499 load imb.: force 22.0% Step Time Lambda 30062500 601250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14828e+03 1.23860e+04 3.73846e+01 7.13003e+01 -9.13063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48101e+04 -1.55005e+04 -1.25974e+05 3.14383e+04 -9.45357e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 5.09540e+01 1.95838e-04 DD step 30062999 load imb.: force 18.7% Step Time Lambda 30063000 601260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16345e+03 1.21219e+04 3.27794e+01 7.55970e+01 -9.11983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43892e+04 -1.50923e+04 -1.25286e+05 3.16440e+04 -9.36421e+04 Temperature Pressure (bar) Constr. rmsd 3.02690e+02 5.26674e+01 2.04249e-04 DD step 30063499 load imb.: force 19.0% Step Time Lambda 30063500 601270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05933e+03 1.23680e+04 3.55255e+01 7.08302e+01 -9.07324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46986e+04 -1.53967e+04 -1.25294e+05 3.15747e+04 -9.37194e+04 Temperature Pressure (bar) Constr. rmsd 3.02027e+02 2.48265e+01 1.81768e-04 DD step 30063999 load imb.: force 22.0% Step Time Lambda 30064000 601280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06446e+03 1.23772e+04 2.36090e+01 5.90394e+01 -9.10892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49119e+04 -1.53564e+04 -1.25833e+05 3.13916e+04 -9.44416e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 -1.26675e+02 1.92155e-04 DD step 30064499 load imb.: force 20.0% Step Time Lambda 30064500 601290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04906e+03 1.25302e+04 4.36430e+01 5.42592e+01 -9.10137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51575e+04 -1.54346e+04 -1.25929e+05 3.12750e+04 -9.46536e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 -2.97091e-01 1.94399e-04 DD step 30064999 load imb.: force 17.8% Step Time Lambda 30065000 601300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23755e+03 1.23717e+04 3.39677e+01 6.69677e+01 -9.10334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48641e+04 -1.53881e+04 -1.25575e+05 3.13484e+04 -9.42270e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 -2.20731e+01 1.88550e-04 DD step 30065499 load imb.: force 18.1% Step Time Lambda 30065500 601310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08745e+03 1.24019e+04 2.55323e+01 6.26784e+01 -9.07540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48416e+04 -1.52989e+04 -1.25317e+05 3.16134e+04 -9.37036e+04 Temperature Pressure (bar) Constr. rmsd 3.02398e+02 3.91713e+01 1.96836e-04 DD step 30065999 load imb.: force 20.5% Step Time Lambda 30066000 601320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27600e+03 1.20892e+04 2.14465e+01 6.02648e+01 -9.07778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46068e+04 -1.53156e+04 -1.25253e+05 3.16547e+04 -9.35985e+04 Temperature Pressure (bar) Constr. rmsd 3.02792e+02 9.22715e+00 1.96661e-04 DD step 30066499 load imb.: force 20.7% Step Time Lambda 30066500 601330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23419e+03 1.24144e+04 4.34002e+01 6.60469e+01 -9.13189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51953e+04 -1.54529e+04 -1.26209e+05 3.15001e+04 -9.47090e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 -3.92771e+01 2.01521e-04 DD step 30066999 load imb.: force 17.6% Step Time Lambda 30067000 601340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07190e+03 1.23541e+04 2.37676e+01 6.39002e+01 -9.10151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51937e+04 -1.52901e+04 -1.25985e+05 3.13231e+04 -9.46621e+04 Temperature Pressure (bar) Constr. rmsd 2.99621e+02 -5.04501e+01 1.87970e-04 DD step 30067499 load imb.: force 21.7% Step Time Lambda 30067500 601350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02373e+03 1.22412e+04 3.86567e+01 6.44486e+01 -9.15119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42528e+04 -1.51871e+04 -1.25584e+05 3.16949e+04 -9.38888e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 1.04340e+02 2.05246e-04 DD step 30067999 load imb.: force 20.2% Step Time Lambda 30068000 601360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11338e+03 1.24990e+04 1.63449e+01 5.99483e+01 -9.09797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50715e+04 -1.53585e+04 -1.25721e+05 3.18914e+04 -9.38295e+04 Temperature Pressure (bar) Constr. rmsd 3.05057e+02 1.69036e+01 1.94723e-04 DD step 30068499 load imb.: force 18.1% Step Time Lambda 30068500 601370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09695e+03 1.20871e+04 3.47674e+01 5.98815e+01 -9.10577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42686e+04 -1.51652e+04 -1.25213e+05 3.09184e+04 -9.42944e+04 Temperature Pressure (bar) Constr. rmsd 2.95750e+02 -4.09421e+00 1.97677e-04 DD step 30068999 load imb.: force 21.2% Step Time Lambda 30069000 601380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33006e+03 1.21386e+04 2.53017e+01 4.62517e+01 -9.11284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47013e+04 -1.52855e+04 -1.25575e+05 3.13954e+04 -9.41795e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 -7.27462e+01 1.97328e-04 DD step 30069499 load imb.: force 17.1% Step Time Lambda 30069500 601390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05454e+03 1.22969e+04 3.73314e+01 5.92357e+01 -9.07602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52100e+04 -1.53693e+04 -1.25892e+05 3.14974e+04 -9.43941e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 1.41224e+02 1.93684e-04 DD step 30069999 load imb.: force 19.4% Step Time Lambda 30070000 601400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88250e+03 1.23882e+04 1.91392e+01 5.10509e+01 -9.13208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47010e+04 -1.52707e+04 -1.25952e+05 3.14431e+04 -9.45085e+04 Temperature Pressure (bar) Constr. rmsd 3.00769e+02 4.77868e+00 1.93591e-04 DD step 30070499 load imb.: force 21.7% Step Time Lambda 30070500 601410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10984e+03 1.24811e+04 2.70240e+01 8.80851e+01 -9.09925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53041e+04 -1.53276e+04 -1.25918e+05 3.13739e+04 -9.45442e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 4.21438e+01 1.98780e-04 DD step 30070999 load imb.: force 18.6% Step Time Lambda 30071000 601420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87937e+03 1.22678e+04 2.57287e+01 6.38508e+01 -9.06338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49807e+04 -1.53645e+04 -1.25742e+05 3.14405e+04 -9.43017e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 3.35484e+01 2.00931e-04 DD step 30071499 load imb.: force 18.6% Step Time Lambda 30071500 601430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17326e+03 1.21054e+04 3.27109e+01 5.30402e+01 -9.11664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45067e+04 -1.52999e+04 -1.25609e+05 3.09887e+04 -9.46198e+04 Temperature Pressure (bar) Constr. rmsd 2.96422e+02 5.63790e+01 1.93895e-04 DD step 30071999 load imb.: force 19.8% Step Time Lambda 30072000 601440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13453e+03 1.24017e+04 3.39021e+01 5.23141e+01 -9.11888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50062e+04 -1.52767e+04 -1.25849e+05 3.10800e+04 -9.47692e+04 Temperature Pressure (bar) Constr. rmsd 2.97295e+02 5.03055e+00 1.90931e-04 DD step 30072499 load imb.: force 19.9% Step Time Lambda 30072500 601450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95869e+03 1.21686e+04 2.39846e+01 7.43589e+01 -9.07394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40042e+04 -1.51446e+04 -1.24662e+05 3.10073e+04 -9.36552e+04 Temperature Pressure (bar) Constr. rmsd 2.96600e+02 -9.49430e+01 1.85619e-04 DD step 30072999 load imb.: force 19.9% Step Time Lambda 30073000 601460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99542e+03 1.23686e+04 3.01602e+01 4.57674e+01 -9.05560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47109e+04 -1.53980e+04 -1.25225e+05 3.16845e+04 -9.35405e+04 Temperature Pressure (bar) Constr. rmsd 3.03077e+02 -1.76116e+01 1.97213e-04 DD step 30073499 load imb.: force 21.9% Step Time Lambda 30073500 601470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07028e+03 1.23064e+04 2.77676e+01 5.59072e+01 -9.09876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48449e+04 -1.52032e+04 -1.25575e+05 3.13600e+04 -9.42154e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 -3.02083e+01 1.93749e-04 DD step 30073999 load imb.: force 17.0% Step Time Lambda 30074000 601480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23274e+03 1.24389e+04 2.98590e+01 5.26442e+01 -9.12721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52014e+04 -1.54674e+04 -1.26187e+05 3.09848e+04 -9.52020e+04 Temperature Pressure (bar) Constr. rmsd 2.96385e+02 -4.74880e+01 2.05477e-04 DD step 30074499 load imb.: force 17.8% Step Time Lambda 30074500 601490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22836e+03 1.22778e+04 3.14481e+01 8.97215e+01 -9.06909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41675e+04 -1.51802e+04 -1.24411e+05 3.17255e+04 -9.26858e+04 Temperature Pressure (bar) Constr. rmsd 3.03470e+02 3.31365e+01 2.05937e-04 DD step 30074999 load imb.: force 20.0% Step Time Lambda 30075000 601500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24103e+03 1.22663e+04 3.58216e+01 5.78038e+01 -9.13751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47051e+04 -1.53033e+04 -1.25783e+05 3.08755e+04 -9.49071e+04 Temperature Pressure (bar) Constr. rmsd 2.95339e+02 9.98998e+01 1.84193e-04 DD step 30075499 load imb.: force 19.0% Step Time Lambda 30075500 601510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18717e+03 1.21553e+04 3.99072e+01 6.21994e+01 -9.12954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43757e+04 -1.51809e+04 -1.25407e+05 3.17382e+04 -9.36692e+04 Temperature Pressure (bar) Constr. rmsd 3.03591e+02 3.17672e+01 1.93577e-04 DD step 30075999 load imb.: force 19.0% Step Time Lambda 30076000 601520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18529e+03 1.22810e+04 3.30428e+01 6.08932e+01 -9.08606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50103e+04 -1.52197e+04 -1.25530e+05 3.16214e+04 -9.39090e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 -1.86206e+01 1.99108e-04 DD step 30076499 load imb.: force 17.8% Step Time Lambda 30076500 601530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24220e+03 1.25501e+04 3.60721e+01 5.88146e+01 -9.14043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49966e+04 -1.53834e+04 -1.25897e+05 3.12553e+04 -9.46419e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 6.24379e+01 2.06597e-04 DD step 30076999 load imb.: force 17.5% Step Time Lambda 30077000 601540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87923e+03 1.21623e+04 2.78707e+01 8.03207e+01 -9.08930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45857e+04 -1.51351e+04 -1.25464e+05 3.12693e+04 -9.41948e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 -5.56808e+01 2.02028e-04 DD step 30077499 load imb.: force 20.0% Step Time Lambda 30077500 601550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89870e+03 1.22605e+04 2.63676e+01 6.64972e+01 -9.14218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45673e+04 -1.52411e+04 -1.25978e+05 3.12324e+04 -9.47458e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 -1.00342e+02 2.04162e-04 DD step 30077999 load imb.: force 18.1% Step Time Lambda 30078000 601560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09417e+03 1.25296e+04 2.76701e+01 5.43634e+01 -9.08007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46595e+04 -1.53303e+04 -1.25085e+05 3.12236e+04 -9.38611e+04 Temperature Pressure (bar) Constr. rmsd 2.98669e+02 8.19444e+01 1.97837e-04 DD step 30078499 load imb.: force 21.7% Step Time Lambda 30078500 601570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05430e+03 1.23879e+04 2.82732e+01 6.14419e+01 -9.09084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48019e+04 -1.52616e+04 -1.25440e+05 3.14700e+04 -9.39699e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 3.03988e+01 2.03767e-04 DD step 30078999 load imb.: force 20.2% Step Time Lambda 30079000 601580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17069e+03 1.23139e+04 2.90112e+01 5.79818e+01 -9.11529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51408e+04 -1.54083e+04 -1.26130e+05 3.14201e+04 -9.47102e+04 Temperature Pressure (bar) Constr. rmsd 3.00549e+02 6.37289e+01 2.03152e-04 DD step 30079499 load imb.: force 21.6% Step Time Lambda 30079500 601590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12692e+03 1.22208e+04 4.47945e+01 4.70068e+01 -9.06798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52927e+04 -1.52198e+04 -1.25753e+05 3.15779e+04 -9.41748e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 1.52994e+00 1.87889e-04 DD step 30079999 load imb.: force 18.3% Step Time Lambda 30080000 601600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06011e+03 1.24666e+04 4.64053e+01 4.43082e+01 -9.12497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52229e+04 -1.53046e+04 -1.26160e+05 3.13670e+04 -9.47928e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 -1.36272e+01 1.87025e-04 DD step 30080499 load imb.: force 22.4% Step Time Lambda 30080500 601610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24034e+03 1.25282e+04 4.07662e+01 6.37898e+01 -9.06432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56026e+04 -1.54464e+04 -1.25819e+05 3.09379e+04 -9.48812e+04 Temperature Pressure (bar) Constr. rmsd 2.95936e+02 -4.49051e+01 1.83929e-04 DD step 30080999 load imb.: force 19.8% Step Time Lambda 30081000 601620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11484e+03 1.23659e+04 3.60951e+01 5.06039e+01 -9.11362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49887e+04 -1.52472e+04 -1.25805e+05 3.21636e+04 -9.36411e+04 Temperature Pressure (bar) Constr. rmsd 3.07660e+02 -1.67870e+01 2.15239e-04 DD step 30081499 load imb.: force 20.1% Step Time Lambda 30081500 601630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95815e+03 1.21742e+04 3.01779e+01 7.50601e+01 -9.04112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48606e+04 -1.51748e+04 -1.25209e+05 3.14236e+04 -9.37854e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 7.42668e+00 1.99694e-04 DD step 30081999 load imb.: force 19.6% Step Time Lambda 30082000 601640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06232e+03 1.22538e+04 3.08815e+01 5.95951e+01 -9.12812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45390e+04 -1.50542e+04 -1.25468e+05 3.15404e+04 -9.39273e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 3.18423e+01 2.04034e-04 DD step 30082499 load imb.: force 24.4% Step Time Lambda 30082500 601650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93464e+03 1.21793e+04 3.64372e+01 9.16530e+01 -9.12369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43018e+04 -1.51509e+04 -1.25448e+05 3.15232e+04 -9.39243e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 -1.20798e+02 1.98855e-04 DD step 30082999 load imb.: force 22.8% Step Time Lambda 30083000 601660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20539e+03 1.23874e+04 1.96953e+01 4.98793e+01 -9.06795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55083e+04 -1.53962e+04 -1.25922e+05 3.13852e+04 -9.45365e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 9.58364e+01 1.96673e-04 DD step 30083499 load imb.: force 20.7% Step Time Lambda 30083500 601670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18092e+03 1.18236e+04 3.40191e+01 7.25046e+01 -9.11841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46396e+04 -1.51398e+04 -1.25852e+05 3.13067e+04 -9.45457e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 5.23473e+01 1.93329e-04 DD step 30083999 load imb.: force 19.5% Step Time Lambda 30084000 601680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17299e+03 1.24209e+04 3.47638e+01 5.43292e+01 -9.18000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55430e+04 -1.52825e+04 -1.26943e+05 3.12294e+04 -9.57132e+04 Temperature Pressure (bar) Constr. rmsd 2.98724e+02 1.40790e+01 1.95276e-04 DD step 30084499 load imb.: force 20.8% Step Time Lambda 30084500 601690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05991e+03 1.21845e+04 3.71671e+01 5.44921e+01 -9.12209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45909e+04 -1.50647e+04 -1.25540e+05 3.11725e+04 -9.43680e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 -7.76489e+00 1.84173e-04 DD step 30084999 load imb.: force 20.3% Step Time Lambda 30085000 601700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08205e+03 1.23663e+04 3.08554e+01 6.67695e+01 -9.09540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50248e+04 -1.52729e+04 -1.25706e+05 3.08552e+04 -9.48505e+04 Temperature Pressure (bar) Constr. rmsd 2.95145e+02 -5.24831e+01 1.89884e-04 DD step 30085499 load imb.: force 20.1% Step Time Lambda 30085500 601710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24934e+03 1.23360e+04 2.75964e+01 5.99535e+01 -9.15145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48242e+04 -1.53238e+04 -1.25990e+05 3.11834e+04 -9.48062e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 -4.72057e+01 1.84148e-04 DD step 30085999 load imb.: force 17.7% Step Time Lambda 30086000 601720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14358e+03 1.23704e+04 3.05165e+01 6.32489e+01 -9.10063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49859e+04 -1.53223e+04 -1.25707e+05 3.15356e+04 -9.41712e+04 Temperature Pressure (bar) Constr. rmsd 3.01653e+02 -8.26996e+01 1.94908e-04 DD step 30086499 load imb.: force 22.7% Step Time Lambda 30086500 601730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26011e+03 1.20712e+04 3.87917e+01 7.20023e+01 -9.13299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42960e+04 -1.51518e+04 -1.25336e+05 3.12294e+04 -9.41063e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 -2.38738e+01 1.86452e-04 DD step 30086999 load imb.: force 18.5% Step Time Lambda 30087000 601740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20743e+03 1.22515e+04 3.11355e+01 4.96579e+01 -9.12304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53347e+04 -1.52527e+04 -1.26278e+05 3.15437e+04 -9.47343e+04 Temperature Pressure (bar) Constr. rmsd 3.01731e+02 1.76380e+01 1.97542e-04 DD step 30087499 load imb.: force 22.6% Step Time Lambda 30087500 601750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17531e+03 1.22955e+04 3.28325e+01 6.17148e+01 -9.13368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44458e+04 -1.52878e+04 -1.25505e+05 3.18951e+04 -9.36100e+04 Temperature Pressure (bar) Constr. rmsd 3.05092e+02 -7.44056e+01 1.87497e-04 DD step 30087999 load imb.: force 17.3% Step Time Lambda 30088000 601760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97082e+03 1.23046e+04 2.81482e+01 8.43680e+01 -9.08738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45368e+04 -1.52743e+04 -1.25297e+05 3.13238e+04 -9.39731e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 -3.01677e+01 2.00788e-04 DD step 30088499 load imb.: force 19.1% Step Time Lambda 30088500 601770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98959e+03 1.22901e+04 3.01314e+01 5.17197e+01 -9.07358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49127e+04 -1.52481e+04 -1.25535e+05 3.13720e+04 -9.41630e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 -3.31308e+01 1.94030e-04 DD step 30088999 load imb.: force 20.0% Step Time Lambda 30089000 601780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02148e+03 1.22929e+04 5.00792e+01 7.42575e+01 -9.06412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54232e+04 -1.52545e+04 -1.25880e+05 3.11597e+04 -9.47204e+04 Temperature Pressure (bar) Constr. rmsd 2.98058e+02 1.73941e+01 1.99833e-04 DD step 30089499 load imb.: force 18.7% Step Time Lambda 30089500 601790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11746e+03 1.21720e+04 4.24034e+01 5.80870e+01 -9.15528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42063e+04 -1.53881e+04 -1.25757e+05 3.16063e+04 -9.41509e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 -2.00910e+01 1.97706e-04 DD step 30089999 load imb.: force 21.9% Step Time Lambda 30090000 601800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16190e+03 1.23759e+04 3.61828e+01 5.01836e+01 -9.14125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50264e+04 -1.54429e+04 -1.26258e+05 3.16172e+04 -9.46405e+04 Temperature Pressure (bar) Constr. rmsd 3.02434e+02 -2.73790e+01 1.91566e-04 DD step 30090499 load imb.: force 17.0% Step Time Lambda 30090500 601810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11601e+03 1.21258e+04 3.70289e+01 6.41624e+01 -9.14816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46596e+04 -1.52445e+04 -1.26043e+05 3.09382e+04 -9.51045e+04 Temperature Pressure (bar) Constr. rmsd 2.95939e+02 5.43733e+00 1.95052e-04 DD step 30090999 load imb.: force 18.9% Step Time Lambda 30091000 601820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08682e+03 1.21493e+04 3.24630e+01 8.61148e+01 -9.12183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50009e+04 -1.52306e+04 -1.26095e+05 3.14375e+04 -9.46575e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 -7.61583e+00 1.96845e-04 DD step 30091499 load imb.: force 19.2% Step Time Lambda 30091500 601830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13534e+03 1.22518e+04 2.86527e+01 6.45271e+01 -9.06173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43498e+04 -1.51830e+04 -1.24670e+05 3.13848e+04 -9.32850e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 -6.69551e+01 1.94364e-04 DD step 30091999 load imb.: force 22.1% Step Time Lambda 30092000 601840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80535e+03 1.22509e+04 3.27144e+01 6.14734e+01 -9.09993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45882e+04 -1.52087e+04 -1.25646e+05 3.13734e+04 -9.42723e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 -4.23414e+01 1.86985e-04 DD step 30092499 load imb.: force 17.0% Step Time Lambda 30092500 601850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08860e+03 1.21733e+04 1.21940e+01 6.23090e+01 -9.12246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49031e+04 -1.52832e+04 -1.26074e+05 3.13134e+04 -9.47610e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 -4.96082e+01 1.86060e-04 DD step 30092999 load imb.: force 18.5% Step Time Lambda 30093000 601860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01124e+03 1.22566e+04 3.11227e+01 5.06508e+01 -9.10586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47390e+04 -1.51985e+04 -1.25646e+05 3.16088e+04 -9.40376e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 1.02036e+02 1.94673e-04 DD step 30093499 load imb.: force 22.6% Step Time Lambda 30093500 601870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06036e+03 1.26127e+04 1.93591e+01 6.27274e+01 -9.09134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55778e+04 -1.54372e+04 -1.26173e+05 3.10864e+04 -9.50867e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 -6.66167e+01 1.88016e-04 DD step 30093999 load imb.: force 17.5% Step Time Lambda 30094000 601880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07124e+03 1.20130e+04 2.95440e+01 7.10051e+01 -9.16809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49409e+04 -1.51238e+04 -1.26561e+05 3.12774e+04 -9.52833e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 -4.09152e+01 1.98598e-04 DD step 30094499 load imb.: force 18.9% Step Time Lambda 30094500 601890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24321e+03 1.22489e+04 2.64869e+01 5.68919e+01 -9.06689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51364e+04 -1.52921e+04 -1.25522e+05 3.16803e+04 -9.38417e+04 Temperature Pressure (bar) Constr. rmsd 3.03038e+02 -1.78339e+01 2.03911e-04 DD step 30094999 load imb.: force 21.6% Step Time Lambda 30095000 601900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02689e+03 1.24091e+04 2.14549e+01 7.17922e+01 -9.13640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43752e+04 -1.51308e+04 -1.25341e+05 3.15996e+04 -9.37412e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 -3.24388e+00 1.94020e-04 DD step 30095499 load imb.: force 21.3% Step Time Lambda 30095500 601910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18619e+03 1.22772e+04 2.20506e+01 5.26826e+01 -9.06894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49505e+04 -1.52771e+04 -1.25379e+05 3.14915e+04 -9.38874e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 -1.83606e+01 1.90353e-04 DD step 30095999 load imb.: force 18.7% Step Time Lambda 30096000 601920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28595e+03 1.22067e+04 1.79370e+01 6.01850e+01 -9.16276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45122e+04 -1.52052e+04 -1.25774e+05 3.12197e+04 -9.45544e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 -4.08048e+01 1.94425e-04 DD step 30096499 load imb.: force 20.5% Step Time Lambda 30096500 601930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22875e+03 1.23912e+04 3.43993e+01 3.66201e+01 -9.08781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50492e+04 -1.53660e+04 -1.25602e+05 3.12941e+04 -9.43084e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 -4.69482e+01 2.03173e-04 DD step 30096999 load imb.: force 18.7% Step Time Lambda 30097000 601940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15516e+03 1.23596e+04 1.83302e+01 5.43111e+01 -9.12956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49092e+04 -1.52847e+04 -1.25902e+05 3.16714e+04 -9.42308e+04 Temperature Pressure (bar) Constr. rmsd 3.02952e+02 1.07778e+02 1.98997e-04 DD step 30097499 load imb.: force 19.3% Step Time Lambda 30097500 601950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99621e+03 1.23754e+04 3.21543e+01 7.71565e+01 -9.10208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48500e+04 -1.52369e+04 -1.25627e+05 3.10243e+04 -9.46025e+04 Temperature Pressure (bar) Constr. rmsd 2.96763e+02 7.63587e+01 1.89984e-04 DD step 30097999 load imb.: force 20.2% Step Time Lambda 30098000 601960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09532e+03 1.25240e+04 2.23798e+01 6.09657e+01 -9.13218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51977e+04 -1.54334e+04 -1.26250e+05 3.09218e+04 -9.53285e+04 Temperature Pressure (bar) Constr. rmsd 2.95782e+02 -1.00223e+02 1.94446e-04 DD step 30098499 load imb.: force 23.4% Step Time Lambda 30098500 601970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00764e+03 1.21280e+04 3.54508e+01 6.34361e+01 -9.07437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49451e+04 -1.52585e+04 -1.25713e+05 3.15391e+04 -9.41736e+04 Temperature Pressure (bar) Constr. rmsd 3.01687e+02 5.09322e+01 1.97327e-04 DD step 30098999 load imb.: force 20.5% Step Time Lambda 30099000 601980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16405e+03 1.22460e+04 2.11704e+01 6.99810e+01 -9.14234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49984e+04 -1.53466e+04 -1.26267e+05 3.11274e+04 -9.51397e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 -2.09293e+01 1.86108e-04 DD step 30099499 load imb.: force 20.7% Step Time Lambda 30099500 601990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87030e+03 1.23311e+04 2.26969e+01 8.02830e+01 -9.17616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43463e+04 -1.51435e+04 -1.25947e+05 3.16765e+04 -9.42706e+04 Temperature Pressure (bar) Constr. rmsd 3.03001e+02 -9.98628e+01 1.86703e-04 DD step 30099999 load imb.: force 20.6% Step Time Lambda 30100000 602000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08235e+03 1.21212e+04 1.42222e+01 6.09650e+01 -9.12553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47233e+04 -1.52901e+04 -1.25990e+05 3.12150e+04 -9.47750e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 1.22119e+02 1.94990e-04 DD step 30100499 load imb.: force 20.9% Step Time Lambda 30100500 602010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12976e+03 1.24401e+04 1.87750e+01 6.45603e+01 -9.10642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48250e+04 -1.52440e+04 -1.25480e+05 3.13808e+04 -9.40992e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 1.61365e+00 1.94168e-04 DD step 30100999 load imb.: force 19.6% Step Time Lambda 30101000 602020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04871e+03 1.22780e+04 3.97990e+01 4.92480e+01 -9.09462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40515e+04 -1.52852e+04 -1.24867e+05 3.13612e+04 -9.35059e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 -3.47899e+01 1.96433e-04 DD step 30101499 load imb.: force 18.8% Step Time Lambda 30101500 602030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05032e+03 1.21927e+04 3.35874e+01 6.05819e+01 -9.10797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45317e+04 -1.53055e+04 -1.25580e+05 3.18889e+04 -9.36908e+04 Temperature Pressure (bar) Constr. rmsd 3.05033e+02 -2.87888e+01 2.02037e-04 DD step 30101999 load imb.: force 19.7% Step Time Lambda 30102000 602040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94809e+03 1.23201e+04 2.58374e+01 6.01857e+01 -9.10527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41522e+04 -1.51905e+04 -1.25041e+05 3.15511e+04 -9.34902e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 -1.90816e+01 2.03612e-04 DD step 30102499 load imb.: force 20.9% Step Time Lambda 30102500 602050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15572e+03 1.20810e+04 2.22870e+01 5.66074e+01 -9.19860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42330e+04 -1.51954e+04 -1.26099e+05 3.14375e+04 -9.46613e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 -7.59166e+01 1.96942e-04 DD step 30102999 load imb.: force 18.2% Step Time Lambda 30103000 602060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01168e+03 1.23112e+04 5.60896e+01 5.84715e+01 -9.12188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53353e+04 -1.53505e+04 -1.26467e+05 3.17820e+04 -9.46851e+04 Temperature Pressure (bar) Constr. rmsd 3.04010e+02 -1.18214e+01 1.89490e-04 DD step 30103499 load imb.: force 17.6% Step Time Lambda 30103500 602070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07145e+03 1.24624e+04 2.45291e+01 6.39715e+01 -9.13032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52011e+04 -1.53712e+04 -1.26253e+05 3.14221e+04 -9.48311e+04 Temperature Pressure (bar) Constr. rmsd 3.00568e+02 7.36893e+01 1.97368e-04 DD step 30103999 load imb.: force 19.2% Step Time Lambda 30104000 602080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03931e+03 1.22575e+04 3.40054e+01 8.12378e+01 -9.13518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35255e+04 -1.51817e+04 -1.24647e+05 3.11040e+04 -9.35428e+04 Temperature Pressure (bar) Constr. rmsd 2.97525e+02 -4.04113e+00 2.05040e-04 DD step 30104499 load imb.: force 19.8% Step Time Lambda 30104500 602090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93441e+03 1.23172e+04 2.54586e+01 7.67250e+01 -9.12013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52641e+04 -1.53354e+04 -1.26447e+05 3.11427e+04 -9.53044e+04 Temperature Pressure (bar) Constr. rmsd 2.97895e+02 -2.17047e+01 1.91624e-04 DD step 30104999 load imb.: force 18.4% Step Time Lambda 30105000 602100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13443e+03 1.20932e+04 3.83748e+01 5.08521e+01 -9.11163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40183e+04 -1.51075e+04 -1.24925e+05 3.13961e+04 -9.35291e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 -2.18559e+01 2.05028e-04 DD step 30105499 load imb.: force 18.8% Step Time Lambda 30105500 602110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28455e+03 1.23153e+04 3.69956e+01 5.76902e+01 -9.12407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55536e+04 -1.54648e+04 -1.26565e+05 3.16947e+04 -9.48699e+04 Temperature Pressure (bar) Constr. rmsd 3.03175e+02 4.10354e+01 1.91603e-04 DD step 30105999 load imb.: force 21.8% Step Time Lambda 30106000 602120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26484e+03 1.22639e+04 3.05647e+01 6.92066e+01 -9.12192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47116e+04 -1.53264e+04 -1.25629e+05 3.18080e+04 -9.38207e+04 Temperature Pressure (bar) Constr. rmsd 3.04259e+02 1.99588e+01 2.10251e-04 DD step 30106499 load imb.: force 18.5% Step Time Lambda 30106500 602130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15109e+03 1.21148e+04 1.91057e+01 7.57569e+01 -9.13768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46482e+04 -1.51787e+04 -1.25843e+05 3.12611e+04 -9.45819e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 7.29133e+01 1.97461e-04 DD step 30106999 load imb.: force 17.7% Step Time Lambda 30107000 602140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91914e+03 1.21355e+04 3.02401e+01 5.63819e+01 -9.12948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44194e+04 -1.51644e+04 -1.25737e+05 3.15829e+04 -9.41544e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 -5.58115e+01 1.84695e-04 DD step 30107499 load imb.: force 18.0% Step Time Lambda 30107500 602150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31814e+03 1.23731e+04 2.53934e+01 6.68908e+01 -9.13815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51865e+04 -1.54852e+04 -1.26270e+05 3.13907e+04 -9.48790e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 1.22195e+01 1.98242e-04 DD step 30107999 load imb.: force 20.0% Step Time Lambda 30108000 602160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96280e+03 1.21270e+04 2.35841e+01 5.17868e+01 -9.15528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38782e+04 -1.51447e+04 -1.25411e+05 3.11983e+04 -9.42122e+04 Temperature Pressure (bar) Constr. rmsd 2.98427e+02 -9.84415e+01 2.00249e-04 DD step 30108499 load imb.: force 19.2% Step Time Lambda 30108500 602170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09406e+03 1.23079e+04 2.92610e+01 5.50967e+01 -9.09482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58341e+04 -1.53302e+04 -1.26626e+05 3.12321e+04 -9.53940e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 5.24771e+01 1.97077e-04 DD step 30108999 load imb.: force 18.5% Step Time Lambda 30109000 602180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92686e+03 1.22947e+04 1.86536e+01 3.66310e+01 -9.16517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45855e+04 -1.52873e+04 -1.26248e+05 3.13749e+04 -9.48727e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 -3.72547e+01 1.99109e-04 DD step 30109499 load imb.: force 17.4% Step Time Lambda 30109500 602190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12337e+03 1.22300e+04 2.10909e+01 6.34257e+01 -9.07930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49177e+04 -1.52919e+04 -1.25565e+05 3.14631e+04 -9.41017e+04 Temperature Pressure (bar) Constr. rmsd 3.00960e+02 -1.85841e+01 1.90152e-04 DD step 30109999 load imb.: force 24.6% Step Time Lambda 30110000 602200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03927e+03 1.20877e+04 3.27370e+01 5.58213e+01 -9.11202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50851e+04 -1.52864e+04 -1.26276e+05 3.13983e+04 -9.48779e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 1.63081e+01 2.10438e-04 DD step 30110499 load imb.: force 19.1% Step Time Lambda 30110500 602210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11067e+03 1.23756e+04 2.83631e+01 6.60725e+01 -9.07371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54405e+04 -1.53240e+04 -1.25921e+05 3.09500e+04 -9.49709e+04 Temperature Pressure (bar) Constr. rmsd 2.96052e+02 -9.12009e+01 1.97329e-04 DD step 30110999 load imb.: force 17.5% Step Time Lambda 30111000 602220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25558e+03 1.23699e+04 3.44540e+01 4.39205e+01 -9.06553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53925e+04 -1.53691e+04 -1.25713e+05 3.16528e+04 -9.40601e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 -6.04672e+01 1.97399e-04 DD step 30111499 load imb.: force 20.5% Step Time Lambda 30111500 602230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29142e+03 1.23597e+04 3.31496e+01 6.14242e+01 -9.14694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45804e+04 -1.54582e+04 -1.25762e+05 3.15482e+04 -9.42141e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 -4.36871e+01 1.94461e-04 DD step 30111999 load imb.: force 17.9% Step Time Lambda 30112000 602240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22836e+03 1.19971e+04 1.97671e+01 6.71278e+01 -9.14176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45589e+04 -1.51851e+04 -1.25849e+05 3.17857e+04 -9.40635e+04 Temperature Pressure (bar) Constr. rmsd 3.04046e+02 -2.63489e+01 2.03041e-04 DD step 30112499 load imb.: force 17.3% Step Time Lambda 30112500 602250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17461e+03 1.24958e+04 2.22099e+01 5.61690e+01 -9.08635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48001e+04 -1.53387e+04 -1.25253e+05 3.09264e+04 -9.43271e+04 Temperature Pressure (bar) Constr. rmsd 2.95826e+02 1.72855e+01 1.80309e-04 DD step 30112999 load imb.: force 18.2% Step Time Lambda 30113000 602260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04855e+03 1.22355e+04 3.04465e+01 6.39919e+01 -9.08792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49886e+04 -1.53950e+04 -1.25884e+05 3.16254e+04 -9.42589e+04 Temperature Pressure (bar) Constr. rmsd 3.02512e+02 -4.33586e+01 1.95338e-04 DD step 30113499 load imb.: force 21.9% Step Time Lambda 30113500 602270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08188e+03 1.22640e+04 3.26982e+01 6.89950e+01 -9.11636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47985e+04 -1.52375e+04 -1.25752e+05 3.07496e+04 -9.50024e+04 Temperature Pressure (bar) Constr. rmsd 2.94135e+02 7.16869e+01 1.92371e-04 DD step 30113999 load imb.: force 17.8% Step Time Lambda 30114000 602280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19731e+03 1.23513e+04 3.35762e+01 6.32355e+01 -9.06164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51728e+04 -1.52953e+04 -1.25439e+05 3.17504e+04 -9.36885e+04 Temperature Pressure (bar) Constr. rmsd 3.03709e+02 7.22057e+01 2.06068e-04 DD step 30114499 load imb.: force 17.0% Step Time Lambda 30114500 602290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15736e+03 1.22156e+04 2.30795e+01 8.06256e+01 -9.09907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45557e+04 -1.52830e+04 -1.25353e+05 3.10220e+04 -9.43308e+04 Temperature Pressure (bar) Constr. rmsd 2.96741e+02 1.21840e+02 2.01329e-04 DD step 30114999 load imb.: force 18.6% Step Time Lambda 30115000 602300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10825e+03 1.23551e+04 3.84466e+01 4.61252e+01 -9.11298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53086e+04 -1.55007e+04 -1.26391e+05 3.10139e+04 -9.53773e+04 Temperature Pressure (bar) Constr. rmsd 2.96664e+02 1.06536e+01 1.91717e-04 DD step 30115499 load imb.: force 20.8% Step Time Lambda 30115500 602310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94078e+03 1.24714e+04 1.35137e+01 6.96058e+01 -9.10045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56371e+04 -1.53431e+04 -1.26489e+05 3.12390e+04 -9.52505e+04 Temperature Pressure (bar) Constr. rmsd 2.98816e+02 2.99404e+01 1.92326e-04 DD step 30115999 load imb.: force 21.4% Step Time Lambda 30116000 602320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13810e+03 1.21536e+04 2.62321e+01 6.69210e+01 -9.14541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44689e+04 -1.52443e+04 -1.25783e+05 3.12190e+04 -9.45635e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 4.42993e+00 2.09126e-04 DD step 30116499 load imb.: force 24.0% Step Time Lambda 30116500 602330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08918e+03 1.21918e+04 2.29729e+01 7.29938e+01 -9.08341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46692e+04 -1.52630e+04 -1.25389e+05 3.12114e+04 -9.41779e+04 Temperature Pressure (bar) Constr. rmsd 2.98552e+02 1.22798e+02 1.95998e-04 DD step 30116999 load imb.: force 20.3% Step Time Lambda 30117000 602340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13657e+03 1.21948e+04 2.26325e+01 6.24180e+01 -9.04053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46299e+04 -1.53539e+04 -1.24973e+05 3.15796e+04 -9.33931e+04 Temperature Pressure (bar) Constr. rmsd 3.02074e+02 -1.62545e+01 1.91524e-04 DD step 30117499 load imb.: force 19.2% Step Time Lambda 30117500 602350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18349e+03 1.22535e+04 2.34585e+01 6.62572e+01 -9.15571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41266e+04 -1.52558e+04 -1.25413e+05 3.12181e+04 -9.41947e+04 Temperature Pressure (bar) Constr. rmsd 2.98617e+02 -5.19533e+01 1.96212e-04 DD step 30117999 load imb.: force 21.5% Step Time Lambda 30118000 602360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01022e+03 1.19630e+04 2.32659e+01 7.13587e+01 -9.16578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35357e+04 -1.50778e+04 -1.25203e+05 3.17409e+04 -9.34625e+04 Temperature Pressure (bar) Constr. rmsd 3.03617e+02 -2.21071e+01 1.96219e-04 DD step 30118499 load imb.: force 17.8% Step Time Lambda 30118500 602370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05842e+03 1.22654e+04 2.72551e+01 5.67228e+01 -9.09584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47541e+04 -1.52866e+04 -1.25591e+05 3.17132e+04 -9.38781e+04 Temperature Pressure (bar) Constr. rmsd 3.03352e+02 4.23757e+01 1.92139e-04 DD step 30118999 load imb.: force 19.6% Step Time Lambda 30119000 602380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20649e+03 1.23121e+04 1.77161e+01 6.06215e+01 -9.07286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46277e+04 -1.52403e+04 -1.25000e+05 3.16684e+04 -9.33312e+04 Temperature Pressure (bar) Constr. rmsd 3.02924e+02 1.76204e+01 2.02624e-04 DD step 30119499 load imb.: force 17.9% Step Time Lambda 30119500 602390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98478e+03 1.21585e+04 3.44554e+01 6.71091e+01 -9.05298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50704e+04 -1.52349e+04 -1.25590e+05 3.09481e+04 -9.46420e+04 Temperature Pressure (bar) Constr. rmsd 2.96033e+02 4.07682e+01 1.90632e-04 DD step 30119999 load imb.: force 21.1% Step Time Lambda 30120000 602400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09312e+03 1.21427e+04 3.78146e+01 7.25569e+01 -9.11494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44673e+04 -1.52708e+04 -1.25541e+05 3.09418e+04 -9.45995e+04 Temperature Pressure (bar) Constr. rmsd 2.95973e+02 -5.41644e+01 1.91402e-04 DD step 30120499 load imb.: force 18.3% Step Time Lambda 30120500 602410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02415e+03 1.21540e+04 3.24243e+01 7.14881e+01 -9.12959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46006e+04 -1.52955e+04 -1.25910e+05 3.17652e+04 -9.41447e+04 Temperature Pressure (bar) Constr. rmsd 3.03850e+02 -4.95147e+01 1.95718e-04 DD step 30120999 load imb.: force 20.9% Step Time Lambda 30121000 602420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89562e+03 1.23335e+04 2.65097e+01 4.72441e+01 -9.12347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47178e+04 -1.52275e+04 -1.25877e+05 3.12542e+04 -9.46230e+04 Temperature Pressure (bar) Constr. rmsd 2.98961e+02 -1.17069e+01 1.99559e-04 DD step 30121499 load imb.: force 20.8% Step Time Lambda 30121500 602430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07265e+03 1.22068e+04 3.12454e+01 6.52492e+01 -9.11629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49740e+04 -1.52762e+04 -1.26037e+05 3.15930e+04 -9.44443e+04 Temperature Pressure (bar) Constr. rmsd 3.02202e+02 5.22854e+01 1.94163e-04 DD step 30121999 load imb.: force 17.7% Step Time Lambda 30122000 602440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10638e+03 1.23289e+04 4.48874e+01 5.82300e+01 -9.13194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54906e+04 -1.52960e+04 -1.26568e+05 3.15679e+04 -9.49998e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 2.86104e+01 1.94774e-04 DD step 30122499 load imb.: force 21.3% Step Time Lambda 30122500 602450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34253e+03 1.21051e+04 2.60911e+01 7.58517e+01 -9.10177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45210e+04 -1.52254e+04 -1.25214e+05 3.11258e+04 -9.40887e+04 Temperature Pressure (bar) Constr. rmsd 2.97733e+02 3.46269e+00 1.96165e-04 DD step 30122999 load imb.: force 20.0% Step Time Lambda 30123000 602460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92798e+03 1.24218e+04 2.46487e+01 5.12148e+01 -9.10879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52001e+04 -1.52910e+04 -1.26153e+05 3.16918e+04 -9.44615e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 1.01880e+02 1.95384e-04 DD step 30123499 load imb.: force 16.8% Step Time Lambda 30123500 602470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16049e+03 1.19933e+04 2.64224e+01 6.93719e+01 -9.08804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39805e+04 -1.51402e+04 -1.24752e+05 3.16431e+04 -9.31085e+04 Temperature Pressure (bar) Constr. rmsd 3.02682e+02 2.56333e+01 1.97966e-04 DD step 30123999 load imb.: force 20.7% Step Time Lambda 30124000 602480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09722e+03 1.22659e+04 3.90085e+01 8.27105e+01 -9.08102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48031e+04 -1.52852e+04 -1.25414e+05 3.16789e+04 -9.37347e+04 Temperature Pressure (bar) Constr. rmsd 3.03024e+02 -3.24422e+01 1.91745e-04 DD step 30124499 load imb.: force 18.9% Step Time Lambda 30124500 602490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22103e+03 1.22476e+04 2.79606e+01 6.37686e+01 -9.09988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46724e+04 -1.52816e+04 -1.25392e+05 3.14407e+04 -9.39517e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 3.40583e+01 2.04632e-04 DD step 30124999 load imb.: force 18.8% Step Time Lambda 30125000 602500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93210e+03 1.21117e+04 4.20357e+01 5.28128e+01 -9.10181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47471e+04 -1.51495e+04 -1.25776e+05 3.14073e+04 -9.43687e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 3.44881e+01 2.00639e-04 DD step 30125499 load imb.: force 21.4% Step Time Lambda 30125500 602510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91587e+03 1.22257e+04 2.21871e+01 5.41209e+01 -9.06692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46590e+04 -1.51944e+04 -1.25305e+05 3.12455e+04 -9.40592e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 5.34866e+00 1.90162e-04 DD step 30125999 load imb.: force 20.1% Step Time Lambda 30126000 602520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21383e+03 1.22357e+04 3.31179e+01 7.58872e+01 -9.10288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49188e+04 -1.54036e+04 -1.25793e+05 3.11166e+04 -9.46761e+04 Temperature Pressure (bar) Constr. rmsd 2.97646e+02 3.81684e+00 1.92900e-04 DD step 30126499 load imb.: force 21.2% Step Time Lambda 30126500 602530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94343e+03 1.20900e+04 2.42121e+01 5.82488e+01 -9.12990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41912e+04 -1.50874e+04 -1.25462e+05 3.18852e+04 -9.35765e+04 Temperature Pressure (bar) Constr. rmsd 3.04997e+02 8.74379e+01 2.01976e-04 DD step 30126999 load imb.: force 18.8% Step Time Lambda 30127000 602540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14070e+03 1.23178e+04 2.59471e+01 5.12766e+01 -9.14251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51249e+04 -1.53506e+04 -1.26365e+05 3.20476e+04 -9.43173e+04 Temperature Pressure (bar) Constr. rmsd 3.06551e+02 6.92614e+01 1.99080e-04 DD step 30127499 load imb.: force 22.1% Step Time Lambda 30127500 602550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99615e+03 1.20126e+04 2.00783e+01 8.59260e+01 -9.09289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45882e+04 -1.51032e+04 -1.25505e+05 3.12321e+04 -9.42734e+04 Temperature Pressure (bar) Constr. rmsd 2.98750e+02 -2.54414e+01 1.99353e-04 DD step 30127999 load imb.: force 20.2% Step Time Lambda 30128000 602560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22230e+03 1.20446e+04 2.90551e+01 4.30896e+01 -9.10526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45543e+04 -1.51808e+04 -1.25449e+05 3.15214e+04 -9.39272e+04 Temperature Pressure (bar) Constr. rmsd 3.01518e+02 3.51865e+01 1.93295e-04 DD step 30128499 load imb.: force 17.1% Step Time Lambda 30128500 602570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12908e+03 1.21388e+04 2.73386e+01 7.40167e+01 -9.07625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50202e+04 -1.53145e+04 -1.25728e+05 3.15654e+04 -9.41627e+04 Temperature Pressure (bar) Constr. rmsd 3.01938e+02 -6.35929e+01 1.88207e-04 DD step 30128999 load imb.: force 21.1% Step Time Lambda 30129000 602580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14332e+03 1.20923e+04 3.20444e+01 5.11583e+01 -9.11742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44369e+04 -1.52352e+04 -1.25527e+05 3.14304e+04 -9.40971e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 1.68977e+01 1.94663e-04 DD step 30129499 load imb.: force 20.2% Step Time Lambda 30129500 602590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78306e+03 1.24686e+04 3.41711e+01 7.14891e+01 -9.06701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52250e+04 -1.52275e+04 -1.25765e+05 3.13695e+04 -9.43958e+04 Temperature Pressure (bar) Constr. rmsd 3.00065e+02 9.50617e+01 2.05222e-04 DD step 30129999 load imb.: force 22.4% Step Time Lambda 30130000 602600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32480e+03 1.22099e+04 1.32002e+01 8.20707e+01 -9.11333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44266e+04 -1.53414e+04 -1.25271e+05 3.14390e+04 -9.38323e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 -2.03225e+01 1.93983e-04 DD step 30130499 load imb.: force 16.6% Step Time Lambda 30130500 602610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93808e+03 1.22701e+04 3.67262e+01 5.55391e+01 -9.14504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44646e+04 -1.50088e+04 -1.25623e+05 3.09497e+04 -9.46737e+04 Temperature Pressure (bar) Constr. rmsd 2.96049e+02 -3.33033e+01 1.95491e-04 DD step 30130999 load imb.: force 19.7% Step Time Lambda 30131000 602620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97733e+03 1.24350e+04 2.68735e+01 4.90138e+01 -9.08110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52861e+04 -1.52507e+04 -1.25860e+05 3.17259e+04 -9.41336e+04 Temperature Pressure (bar) Constr. rmsd 3.03474e+02 2.73205e+01 2.03058e-04 DD step 30131499 load imb.: force 21.2% Step Time Lambda 30131500 602630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11717e+03 1.23374e+04 2.08390e+01 7.48026e+01 -9.16276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48553e+04 -1.52333e+04 -1.26166e+05 3.16127e+04 -9.45533e+04 Temperature Pressure (bar) Constr. rmsd 3.02391e+02 6.16798e+01 2.03001e-04 DD step 30131999 load imb.: force 20.5% Step Time Lambda 30132000 602640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28546e+03 1.24687e+04 3.61859e+01 7.69234e+01 -9.06624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49240e+04 -1.53931e+04 -1.25112e+05 3.09718e+04 -9.41404e+04 Temperature Pressure (bar) Constr. rmsd 2.96261e+02 -3.91584e+01 1.93022e-04 DD step 30132499 load imb.: force 20.0% Step Time Lambda 30132500 602650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93485e+03 1.23791e+04 4.13625e+01 5.75861e+01 -9.05622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52611e+04 -1.53594e+04 -1.25770e+05 3.16304e+04 -9.41393e+04 Temperature Pressure (bar) Constr. rmsd 3.02560e+02 4.12198e+01 1.94504e-04 DD step 30132999 load imb.: force 19.3% Step Time Lambda 30133000 602660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23050e+03 1.23770e+04 4.13011e+01 5.21377e+01 -9.11140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47825e+04 -1.54759e+04 -1.25672e+05 3.15230e+04 -9.41485e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 1.92948e+01 1.96679e-04 DD step 30133499 load imb.: force 18.4% Step Time Lambda 30133500 602670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13550e+03 1.22965e+04 3.83178e+01 5.45714e+01 -9.09954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50948e+04 -1.53321e+04 -1.25897e+05 3.08349e+04 -9.50624e+04 Temperature Pressure (bar) Constr. rmsd 2.94951e+02 -8.68570e+01 1.79609e-04 DD step 30133999 load imb.: force 26.4% Step Time Lambda 30134000 602680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11522e+03 1.23444e+04 3.65202e+01 5.48530e+01 -9.10821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51487e+04 -1.53873e+04 -1.26067e+05 3.09435e+04 -9.51236e+04 Temperature Pressure (bar) Constr. rmsd 2.95990e+02 -5.07016e+01 1.98347e-04 DD step 30134499 load imb.: force 20.7% Step Time Lambda 30134500 602690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03083e+03 1.24184e+04 4.99939e+01 6.07625e+01 -9.04940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56042e+04 -1.53439e+04 -1.25882e+05 3.11167e+04 -9.47654e+04 Temperature Pressure (bar) Constr. rmsd 2.97646e+02 -2.14484e+01 1.89885e-04 DD step 30134999 load imb.: force 20.7% Step Time Lambda 30135000 602700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15594e+03 1.23214e+04 3.27985e+01 7.23281e+01 -9.12130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51157e+04 -1.53874e+04 -1.26134e+05 3.15383e+04 -9.45954e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 1.42662e+01 1.80764e-04 DD step 30135499 load imb.: force 21.2% Step Time Lambda 30135500 602710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16516e+03 1.21733e+04 3.76726e+01 7.71094e+01 -9.11995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50384e+04 -1.51681e+04 -1.25953e+05 3.07366e+04 -9.52161e+04 Temperature Pressure (bar) Constr. rmsd 2.94011e+02 -4.69937e+00 1.96373e-04 DD step 30135999 load imb.: force 18.4% Step Time Lambda 30136000 602720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10185e+03 1.20992e+04 3.16929e+01 6.68585e+01 -9.06092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42676e+04 -1.51932e+04 -1.24770e+05 3.12139e+04 -9.35564e+04 Temperature Pressure (bar) Constr. rmsd 2.98577e+02 -8.90082e+01 1.91368e-04 DD step 30136499 load imb.: force 19.1% Step Time Lambda 30136500 602730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08611e+03 1.21044e+04 4.56470e+01 6.30821e+01 -9.11413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46007e+04 -1.52162e+04 -1.25659e+05 3.15688e+04 -9.40901e+04 Temperature Pressure (bar) Constr. rmsd 3.01971e+02 -6.91418e+01 1.95097e-04 DD step 30136999 load imb.: force 18.8% Step Time Lambda 30137000 602740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89847e+03 1.22441e+04 5.94543e+01 6.87929e+01 -9.07839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44903e+04 -1.52844e+04 -1.25288e+05 3.12926e+04 -9.39952e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 -6.12256e+01 1.99944e-04 DD step 30137499 load imb.: force 23.3% Step Time Lambda 30137500 602750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82987e+03 1.23036e+04 2.87183e+01 5.34045e+01 -9.09083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50793e+04 -1.51272e+04 -1.25899e+05 3.08366e+04 -9.50626e+04 Temperature Pressure (bar) Constr. rmsd 2.94967e+02 1.50688e+01 2.04051e-04 DD step 30137999 load imb.: force 19.4% Step Time Lambda 30138000 602760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10210e+03 1.21174e+04 3.92658e+01 5.71507e+01 -9.09526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40576e+04 -1.50890e+04 -1.24783e+05 3.17443e+04 -9.30391e+04 Temperature Pressure (bar) Constr. rmsd 3.03649e+02 -6.81753e+01 1.99429e-04 DD step 30138499 load imb.: force 18.3% Step Time Lambda 30138500 602770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12198e+03 1.21735e+04 4.90330e+01 9.04502e+01 -9.11038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48839e+04 -1.53057e+04 -1.25858e+05 3.14895e+04 -9.43689e+04 Temperature Pressure (bar) Constr. rmsd 3.01212e+02 7.12087e+00 1.87107e-04 DD step 30138999 load imb.: force 21.8% Step Time Lambda 30139000 602780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24117e+03 1.22604e+04 4.68132e+01 6.32907e+01 -9.16222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44505e+04 -1.51565e+04 -1.25618e+05 3.14929e+04 -9.41246e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 3.48427e+01 1.90522e-04 DD step 30139499 load imb.: force 20.5% Step Time Lambda 30139500 602790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13251e+03 1.23088e+04 4.46062e+01 6.04959e+01 -9.13451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49876e+04 -1.52446e+04 -1.26031e+05 3.10216e+04 -9.50093e+04 Temperature Pressure (bar) Constr. rmsd 2.96737e+02 7.71505e+01 1.93149e-04 DD step 30139999 load imb.: force 21.4% Step Time Lambda 30140000 602800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96858e+03 1.21775e+04 4.72879e+01 5.46658e+01 -9.15014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38999e+04 -1.51946e+04 -1.25348e+05 3.14652e+04 -9.38827e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 -1.13359e+02 1.92162e-04 DD step 30140499 load imb.: force 23.0% Step Time Lambda 30140500 602810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02801e+03 1.25316e+04 5.01246e+01 5.47765e+01 -9.08588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47399e+04 -1.54615e+04 -1.25396e+05 3.11222e+04 -9.42733e+04 Temperature Pressure (bar) Constr. rmsd 2.97699e+02 -1.24126e+02 1.91176e-04 DD step 30140999 load imb.: force 18.5% Step Time Lambda 30141000 602820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02924e+03 1.23390e+04 5.12221e+01 6.37243e+01 -9.10346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50234e+04 -1.53032e+04 -1.25878e+05 3.12104e+04 -9.46676e+04 Temperature Pressure (bar) Constr. rmsd 2.98543e+02 -2.32907e+01 1.99170e-04 DD step 30141499 load imb.: force 19.4% Step Time Lambda 30141500 602830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98104e+03 1.23231e+04 3.22832e+01 6.08613e+01 -9.09164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54283e+04 -1.53261e+04 -1.26273e+05 3.15701e+04 -9.47034e+04 Temperature Pressure (bar) Constr. rmsd 3.01983e+02 3.24502e+01 1.98938e-04 DD step 30141999 load imb.: force 18.2% Step Time Lambda 30142000 602840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16116e+03 1.23221e+04 2.73913e+01 7.66144e+01 -9.15234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40143e+04 -1.52977e+04 -1.25248e+05 3.18898e+04 -9.33582e+04 Temperature Pressure (bar) Constr. rmsd 3.05042e+02 -1.26085e+02 2.01898e-04 DD step 30142499 load imb.: force 17.9% Step Time Lambda 30142500 602850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13928e+03 1.23488e+04 4.68585e+01 4.73721e+01 -9.11383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50151e+04 -1.52422e+04 -1.25813e+05 3.13427e+04 -9.44706e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 -3.31476e+01 2.02260e-04 DD step 30142999 load imb.: force 21.0% Step Time Lambda 30143000 602860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11500e+03 1.23250e+04 3.60078e+01 7.02890e+01 -9.13028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51112e+04 -1.53210e+04 -1.26189e+05 3.07509e+04 -9.54379e+04 Temperature Pressure (bar) Constr. rmsd 2.94147e+02 1.12685e+02 1.94106e-04 DD step 30143499 load imb.: force 17.8% Step Time Lambda 30143500 602870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03010e+03 1.24571e+04 4.25463e+01 4.88988e+01 -9.12511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45024e+04 -1.51931e+04 -1.25368e+05 3.09181e+04 -9.44498e+04 Temperature Pressure (bar) Constr. rmsd 2.95747e+02 -5.51725e+01 1.90794e-04 DD step 30143999 load imb.: force 19.7% Step Time Lambda 30144000 602880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13965e+03 1.20914e+04 5.24545e+01 4.64747e+01 -9.09876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45268e+04 -1.51570e+04 -1.25341e+05 3.13708e+04 -9.39707e+04 Temperature Pressure (bar) Constr. rmsd 3.00077e+02 3.37045e+01 2.01692e-04 DD step 30144499 load imb.: force 20.1% Step Time Lambda 30144500 602890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99163e+03 1.21691e+04 5.35489e+01 5.19490e+01 -9.17029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47731e+04 -1.51437e+04 -1.26353e+05 3.16660e+04 -9.46875e+04 Temperature Pressure (bar) Constr. rmsd 3.02901e+02 -4.26423e+01 1.90654e-04 DD step 30144999 load imb.: force 19.6% Step Time Lambda 30145000 602900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24383e+03 1.21384e+04 4.01556e+01 6.08071e+01 -9.12015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47848e+04 -1.53978e+04 -1.25901e+05 3.12298e+04 -9.46712e+04 Temperature Pressure (bar) Constr. rmsd 2.98728e+02 -2.97538e+01 1.94604e-04 DD step 30145499 load imb.: force 20.0% Step Time Lambda 30145500 602910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20889e+03 1.23288e+04 3.69184e+01 6.17503e+01 -9.13858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48458e+04 -1.53667e+04 -1.25962e+05 3.16526e+04 -9.43093e+04 Temperature Pressure (bar) Constr. rmsd 3.02772e+02 8.83126e+00 2.00118e-04 DD step 30145999 load imb.: force 18.7% Step Time Lambda 30146000 602920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88186e+03 1.23484e+04 4.90015e+01 7.34878e+01 -9.14630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46184e+04 -1.53008e+04 -1.26030e+05 3.13791e+04 -9.46504e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 -8.21912e+00 1.93805e-04 DD step 30146499 load imb.: force 19.4% Step Time Lambda 30146500 602930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98263e+03 1.21924e+04 3.73560e+01 4.62833e+01 -9.10472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42444e+04 -1.52401e+04 -1.25273e+05 3.12233e+04 -9.40498e+04 Temperature Pressure (bar) Constr. rmsd 2.98666e+02 -5.26963e+01 2.07233e-04 DD step 30146999 load imb.: force 17.5% Step Time Lambda 30147000 602940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18403e+03 1.21839e+04 4.99497e+01 5.98006e+01 -9.09605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46967e+04 -1.53385e+04 -1.25518e+05 3.13793e+04 -9.41387e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 -1.40520e+02 1.86924e-04 DD step 30147499 load imb.: force 22.0% Step Time Lambda 30147500 602950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05572e+03 1.23530e+04 4.91856e+01 6.32157e+01 -9.09636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45190e+04 -1.52511e+04 -1.25212e+05 3.16813e+04 -9.35311e+04 Temperature Pressure (bar) Constr. rmsd 3.03047e+02 -3.35891e+00 1.95169e-04 DD step 30147999 load imb.: force 20.1% Step Time Lambda 30148000 602960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17569e+03 1.23697e+04 3.74141e+01 8.23548e+01 -9.09022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50466e+04 -1.53039e+04 -1.25588e+05 3.15560e+04 -9.40317e+04 Temperature Pressure (bar) Constr. rmsd 3.01848e+02 4.60718e+01 1.96573e-04 DD step 30148499 load imb.: force 19.1% Step Time Lambda 30148500 602970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95573e+03 1.21873e+04 4.14316e+01 5.81294e+01 -9.14871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44724e+04 -1.51624e+04 -1.25879e+05 3.14986e+04 -9.43807e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 -9.78551e+01 1.84549e-04 DD step 30148999 load imb.: force 21.3% Step Time Lambda 30149000 602980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08729e+03 1.23304e+04 3.36263e+01 6.63682e+01 -9.10579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47178e+04 -1.52342e+04 -1.25492e+05 3.11074e+04 -9.43849e+04 Temperature Pressure (bar) Constr. rmsd 2.97557e+02 2.00167e+01 1.94141e-04 DD step 30149499 load imb.: force 20.8% Step Time Lambda 30149500 602990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20516e+03 1.24958e+04 4.19151e+01 6.25717e+01 -9.08538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56655e+04 -1.54020e+04 -1.26116e+05 3.15460e+04 -9.45700e+04 Temperature Pressure (bar) Constr. rmsd 3.01752e+02 -5.02038e+01 1.98273e-04 DD step 30149999 load imb.: force 21.3% Step Time Lambda 30150000 603000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01968e+03 1.22536e+04 4.09505e+01 4.60173e+01 -9.10577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44697e+04 -1.51106e+04 -1.25278e+05 3.12770e+04 -9.40008e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 9.57946e+00 1.92678e-04 DD step 30150499 load imb.: force 22.0% Step Time Lambda 30150500 603010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00288e+03 1.24480e+04 3.36966e+01 8.58281e+01 -9.08168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49804e+04 -1.53360e+04 -1.25563e+05 3.13808e+04 -9.41820e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 -3.93795e+01 2.00860e-04 DD step 30150999 load imb.: force 22.8% Step Time Lambda 30151000 603020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07658e+03 1.24237e+04 4.01043e+01 5.10327e+01 -9.10672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48840e+04 -1.52585e+04 -1.25618e+05 3.15460e+04 -9.40722e+04 Temperature Pressure (bar) Constr. rmsd 3.01753e+02 -9.85544e+00 1.92329e-04 DD step 30151499 load imb.: force 17.5% Step Time Lambda 30151500 603030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09653e+03 1.22809e+04 2.25594e+01 6.09502e+01 -9.06579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48055e+04 -1.52146e+04 -1.25217e+05 3.14023e+04 -9.38147e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 5.00699e+01 2.02679e-04 DD step 30151999 load imb.: force 20.1% Step Time Lambda 30152000 603040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92787e+03 1.23435e+04 4.16918e+01 6.07675e+01 -9.08915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46721e+04 -1.52823e+04 -1.25472e+05 3.11623e+04 -9.43097e+04 Temperature Pressure (bar) Constr. rmsd 2.98082e+02 -2.58944e+01 1.82569e-04 DD step 30152499 load imb.: force 20.5% Step Time Lambda 30152500 603050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12572e+03 1.23247e+04 2.76794e+01 4.48846e+01 -9.02793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50435e+04 -1.52494e+04 -1.25049e+05 3.12873e+04 -9.37619e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 2.33003e+00 1.91872e-04 DD step 30152999 load imb.: force 22.5% Step Time Lambda 30153000 603060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13839e+03 1.24525e+04 3.65522e+01 4.55734e+01 -9.06842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49420e+04 -1.53272e+04 -1.25280e+05 3.15240e+04 -9.37563e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 1.24782e+02 1.93366e-04 DD step 30153499 load imb.: force 21.8% Step Time Lambda 30153500 603070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00781e+03 1.23497e+04 5.11966e+01 6.31760e+01 -9.06974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45495e+04 -1.52081e+04 -1.24983e+05 3.13510e+04 -9.36319e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 1.50215e+01 1.91158e-04 DD step 30153999 load imb.: force 19.4% Step Time Lambda 30154000 603080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94618e+03 1.22741e+04 3.01886e+01 7.26973e+01 -9.05961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47152e+04 -1.52208e+04 -1.25209e+05 3.16420e+04 -9.35669e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 5.44291e+01 1.99918e-04 DD step 30154499 load imb.: force 23.3% Step Time Lambda 30154500 603090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01264e+03 1.23116e+04 2.27756e+01 5.83738e+01 -9.04813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49653e+04 -1.52666e+04 -1.25308e+05 3.15171e+04 -9.37907e+04 Temperature Pressure (bar) Constr. rmsd 3.01477e+02 5.50276e+01 1.98002e-04 DD step 30154999 load imb.: force 21.6% Step Time Lambda 30155000 603100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02696e+03 1.23672e+04 4.75266e+01 5.79349e+01 -9.12584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44423e+04 -1.52629e+04 -1.25464e+05 3.12800e+04 -9.41839e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 1.30008e+01 1.89605e-04 DD step 30155499 load imb.: force 21.1% Step Time Lambda 30155500 603110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92848e+03 1.21250e+04 4.58488e+01 6.91193e+01 -9.10350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50719e+04 -1.49977e+04 -1.25936e+05 3.16270e+04 -9.43091e+04 Temperature Pressure (bar) Constr. rmsd 3.02528e+02 2.61934e+01 1.95482e-04 DD step 30155999 load imb.: force 20.6% Step Time Lambda 30156000 603120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09704e+03 1.22196e+04 4.04282e+01 4.41944e+01 -9.10656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41080e+04 -1.51324e+04 -1.24905e+05 3.14581e+04 -9.34466e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 7.82842e+01 2.00784e-04 DD step 30156499 load imb.: force 18.8% Step Time Lambda 30156500 603130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22608e+03 1.20745e+04 3.91015e+01 5.15051e+01 -9.14011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47392e+04 -1.52462e+04 -1.25995e+05 3.09745e+04 -9.50208e+04 Temperature Pressure (bar) Constr. rmsd 2.96286e+02 1.54493e+02 1.96043e-04 DD step 30156999 load imb.: force 20.0% Step Time Lambda 30157000 603140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02937e+03 1.21869e+04 4.70154e+01 7.14918e+01 -9.07627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45517e+04 -1.52183e+04 -1.25198e+05 3.14720e+04 -9.37259e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 7.25428e+01 1.96751e-04 DD step 30157499 load imb.: force 17.7% Step Time Lambda 30157500 603150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06932e+03 1.24320e+04 5.10693e+01 5.59117e+01 -9.09636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46037e+04 -1.52948e+04 -1.25254e+05 3.17035e+04 -9.35503e+04 Temperature Pressure (bar) Constr. rmsd 3.03260e+02 -2.45141e+01 2.00834e-04 DD step 30157999 load imb.: force 17.9% Step Time Lambda 30158000 603160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97268e+03 1.22708e+04 5.35050e+01 6.73068e+01 -9.05747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52402e+04 -1.52356e+04 -1.25686e+05 3.11672e+04 -9.45189e+04 Temperature Pressure (bar) Constr. rmsd 2.98130e+02 -1.03484e+02 2.07442e-04 DD step 30158499 load imb.: force 20.3% Step Time Lambda 30158500 603170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93392e+03 1.21797e+04 3.73581e+01 4.98715e+01 -9.11621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46419e+04 -1.52013e+04 -1.25805e+05 3.11650e+04 -9.46395e+04 Temperature Pressure (bar) Constr. rmsd 2.98108e+02 -5.84204e+00 1.94154e-04 DD step 30158999 load imb.: force 22.4% Step Time Lambda 30159000 603180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19535e+03 1.24007e+04 3.85684e+01 4.78038e+01 -9.13079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52500e+04 -1.54845e+04 -1.26360e+05 3.11954e+04 -9.51645e+04 Temperature Pressure (bar) Constr. rmsd 2.98400e+02 2.09378e+01 2.08525e-04 DD step 30159499 load imb.: force 18.3% Step Time Lambda 30159500 603190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14622e+03 1.22455e+04 4.00088e+01 5.41701e+01 -9.14470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54380e+04 -1.52967e+04 -1.26696e+05 3.15088e+04 -9.51871e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 -3.98586e+01 1.94730e-04 DD step 30159999 load imb.: force 19.2% Step Time Lambda 30160000 603200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95114e+03 1.22920e+04 2.94253e+01 6.65480e+01 -9.09715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49772e+04 -1.52333e+04 -1.25843e+05 3.10565e+04 -9.47864e+04 Temperature Pressure (bar) Constr. rmsd 2.97070e+02 -3.02317e+01 1.89389e-04 DD step 30160499 load imb.: force 19.2% Step Time Lambda 30160500 603210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13841e+03 1.23309e+04 5.34417e+01 6.27400e+01 -9.10557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50245e+04 -1.52969e+04 -1.25792e+05 3.09319e+04 -9.48597e+04 Temperature Pressure (bar) Constr. rmsd 2.95878e+02 -2.04039e+01 1.97862e-04 DD step 30160999 load imb.: force 20.4% Step Time Lambda 30161000 603220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98377e+03 1.25670e+04 2.74563e+01 5.16715e+01 -9.10110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59843e+04 -1.53735e+04 -1.26739e+05 3.13362e+04 -9.54028e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 8.49077e+00 1.99026e-04 DD step 30161499 load imb.: force 17.9% Step Time Lambda 30161500 603230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25373e+03 1.22832e+04 4.69648e+01 7.21349e+01 -9.12868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49966e+04 -1.53470e+04 -1.25974e+05 3.08424e+04 -9.51320e+04 Temperature Pressure (bar) Constr. rmsd 2.95023e+02 -1.39416e+01 1.89648e-04 DD step 30161999 load imb.: force 18.3% Step Time Lambda 30162000 603240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08007e+03 1.21680e+04 5.59859e+01 4.77180e+01 -9.09546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43368e+04 -1.51648e+04 -1.25104e+05 3.17251e+04 -9.33793e+04 Temperature Pressure (bar) Constr. rmsd 3.03466e+02 -5.77282e+01 2.01319e-04 DD step 30162499 load imb.: force 21.1% Step Time Lambda 30162500 603250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10233e+03 1.22988e+04 4.78639e+01 7.66148e+01 -9.13401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44965e+04 -1.52768e+04 -1.25588e+05 3.15534e+04 -9.40344e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 -3.20013e+01 1.95658e-04 DD step 30162999 load imb.: force 20.0% Step Time Lambda 30163000 603260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95559e+03 1.24610e+04 5.37156e+01 5.27582e+01 -9.11099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52298e+04 -1.53064e+04 -1.26123e+05 3.09865e+04 -9.51365e+04 Temperature Pressure (bar) Constr. rmsd 2.96401e+02 -3.47218e+01 1.92104e-04 DD step 30163499 load imb.: force 18.3% Step Time Lambda 30163500 603270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12873e+03 1.21531e+04 3.52740e+01 7.32239e+01 -9.12320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42802e+04 -1.52514e+04 -1.25373e+05 3.10918e+04 -9.42815e+04 Temperature Pressure (bar) Constr. rmsd 2.97408e+02 -3.15714e+01 2.00774e-04 DD step 30163999 load imb.: force 16.9% Step Time Lambda 30164000 603280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05777e+03 1.21659e+04 5.82245e+01 7.56787e+01 -9.14464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48252e+04 -1.51919e+04 -1.26106e+05 3.10371e+04 -9.50688e+04 Temperature Pressure (bar) Constr. rmsd 2.96885e+02 -3.13829e+01 1.94957e-04 DD step 30164499 load imb.: force 18.4% Step Time Lambda 30164500 603290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15288e+03 1.22329e+04 3.61442e+01 7.12383e+01 -9.07818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48032e+04 -1.53852e+04 -1.25477e+05 3.15434e+04 -9.39337e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 -6.47924e+01 2.00988e-04 DD step 30164999 load imb.: force 17.6% Step Time Lambda 30165000 603300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05492e+03 1.20093e+04 3.90949e+01 7.62061e+01 -9.05390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45922e+04 -1.52112e+04 -1.25163e+05 3.12658e+04 -9.38971e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 1.61620e+01 1.95218e-04 DD step 30165499 load imb.: force 18.0% Step Time Lambda 30165500 603310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13294e+03 1.22690e+04 5.23365e+01 5.53544e+01 -9.13415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48384e+04 -1.52811e+04 -1.25951e+05 3.17418e+04 -9.42095e+04 Temperature Pressure (bar) Constr. rmsd 3.03626e+02 5.90076e+01 1.91958e-04 DD step 30165999 load imb.: force 19.5% Step Time Lambda 30166000 603320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99280e+03 1.24793e+04 4.87222e+01 5.45303e+01 -9.11450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48087e+04 -1.52042e+04 -1.25583e+05 3.09231e+04 -9.46595e+04 Temperature Pressure (bar) Constr. rmsd 2.95794e+02 -2.34278e+01 1.81297e-04 DD step 30166499 load imb.: force 24.8% Step Time Lambda 30166500 603330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00662e+03 1.22186e+04 2.79034e+01 5.46425e+01 -9.06339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51345e+04 -1.53358e+04 -1.25796e+05 3.13912e+04 -9.44053e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 -3.92730e+01 1.95689e-04 DD step 30166999 load imb.: force 18.6% Step Time Lambda 30167000 603340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09803e+03 1.21883e+04 4.44867e+01 3.89400e+01 -9.12633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46278e+04 -1.52596e+04 -1.25781e+05 3.11087e+04 -9.46723e+04 Temperature Pressure (bar) Constr. rmsd 2.97570e+02 2.87558e+01 2.01530e-04 DD step 30167499 load imb.: force 18.6% Step Time Lambda 30167500 603350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03392e+03 1.22035e+04 4.69578e+01 5.38755e+01 -9.15183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43424e+04 -1.52058e+04 -1.25728e+05 3.11155e+04 -9.46128e+04 Temperature Pressure (bar) Constr. rmsd 2.97635e+02 -5.67570e+01 1.96355e-04 DD step 30167999 load imb.: force 20.5% Step Time Lambda 30168000 603360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16634e+03 1.23001e+04 5.27571e+01 6.04991e+01 -9.12778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49753e+04 -1.52113e+04 -1.25885e+05 3.17981e+04 -9.40866e+04 Temperature Pressure (bar) Constr. rmsd 3.04164e+02 -5.26174e+01 1.94777e-04 DD step 30168499 load imb.: force 19.4% Step Time Lambda 30168500 603370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07286e+03 1.24424e+04 6.51178e+01 9.52485e+01 -9.11990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54261e+04 -1.53082e+04 -1.26258e+05 3.11081e+04 -9.51497e+04 Temperature Pressure (bar) Constr. rmsd 2.97564e+02 -5.75120e+01 1.93737e-04 DD step 30168999 load imb.: force 17.7% Step Time Lambda 30169000 603380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83649e+03 1.23656e+04 3.87431e+01 5.91308e+01 -9.08130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55035e+04 -1.52901e+04 -1.26307e+05 3.15930e+04 -9.47136e+04 Temperature Pressure (bar) Constr. rmsd 3.02202e+02 8.50034e+01 1.90716e-04 DD step 30169499 load imb.: force 20.7% Step Time Lambda 30169500 603390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08223e+03 1.22202e+04 4.36553e+01 4.18440e+01 -9.08348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49914e+04 -1.52923e+04 -1.25731e+05 3.12479e+04 -9.44826e+04 Temperature Pressure (bar) Constr. rmsd 2.98902e+02 -4.07656e+01 1.94460e-04 DD step 30169999 load imb.: force 25.8% Step Time Lambda 30170000 603400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12701e+03 1.21374e+04 5.88583e+01 4.67453e+01 -9.11243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42057e+04 -1.52312e+04 -1.25191e+05 3.12375e+04 -9.39537e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -7.09839e+01 2.00546e-04 DD step 30170499 load imb.: force 18.5% Step Time Lambda 30170500 603410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04374e+03 1.23726e+04 5.35202e+01 8.33969e+01 -9.11021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45943e+04 -1.53213e+04 -1.25464e+05 3.12046e+04 -9.42598e+04 Temperature Pressure (bar) Constr. rmsd 2.98487e+02 -5.03375e+01 2.04312e-04 DD step 30170999 load imb.: force 19.3% Step Time Lambda 30171000 603420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08535e+03 1.22492e+04 3.93008e+01 5.65242e+01 -9.12232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49957e+04 -1.53469e+04 -1.26135e+05 3.16526e+04 -9.44829e+04 Temperature Pressure (bar) Constr. rmsd 3.02773e+02 -4.86125e+01 2.02314e-04 DD step 30171499 load imb.: force 20.0% Step Time Lambda 30171500 603430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09416e+03 1.22988e+04 4.36526e+01 6.94314e+01 -9.06905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47632e+04 -1.53667e+04 -1.25314e+05 3.14508e+04 -9.38636e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 3.91328e+01 1.93505e-04 DD step 30171999 load imb.: force 19.6% Step Time Lambda 30172000 603440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08809e+03 1.23913e+04 4.13289e+01 7.67789e+01 -9.08072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50685e+04 -1.53264e+04 -1.25605e+05 3.14099e+04 -9.41946e+04 Temperature Pressure (bar) Constr. rmsd 3.00451e+02 2.82039e+01 2.00786e-04 DD step 30172499 load imb.: force 19.7% Step Time Lambda 30172500 603450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00227e+03 1.23226e+04 3.30058e+01 6.21895e+01 -9.08709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51944e+04 -1.53191e+04 -1.25964e+05 3.14079e+04 -9.45565e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 1.01616e+02 1.94940e-04 DD step 30172999 load imb.: force 18.8% Step Time Lambda 30173000 603460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14544e+03 1.23698e+04 3.35089e+01 6.92574e+01 -9.15982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55269e+04 -1.53753e+04 -1.26882e+05 3.17109e+04 -9.51715e+04 Temperature Pressure (bar) Constr. rmsd 3.03330e+02 -1.80966e+00 1.97391e-04 DD step 30173499 load imb.: force 19.9% Step Time Lambda 30173500 603470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82134e+03 1.21125e+04 2.62698e+01 4.93807e+01 -9.08089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45910e+04 -1.52319e+04 -1.25622e+05 3.15149e+04 -9.41074e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 4.79571e+01 2.02833e-04 DD step 30173999 load imb.: force 19.1% Step Time Lambda 30174000 603480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07138e+03 1.21295e+04 3.60259e+01 7.59549e+01 -9.13770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47910e+04 -1.52932e+04 -1.26148e+05 3.16351e+04 -9.45132e+04 Temperature Pressure (bar) Constr. rmsd 3.02605e+02 1.39157e+02 1.99405e-04 DD step 30174499 load imb.: force 21.1% Step Time Lambda 30174500 603490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24159e+03 1.22521e+04 4.01508e+01 5.84895e+01 -9.12657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51464e+04 -1.52945e+04 -1.26114e+05 3.16573e+04 -9.44570e+04 Temperature Pressure (bar) Constr. rmsd 3.02817e+02 4.66002e+01 1.90757e-04 DD step 30174999 load imb.: force 20.7% Step Time Lambda 30175000 603500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01943e+03 1.24456e+04 4.30504e+01 5.50007e+01 -9.07665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55214e+04 -1.54727e+04 -1.26198e+05 3.12272e+04 -9.49704e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 -8.36917e+00 1.92654e-04 DD step 30175499 load imb.: force 20.3% Step Time Lambda 30175500 603510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99266e+03 1.20117e+04 4.19203e+01 5.33019e+01 -9.10513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39839e+04 -1.51087e+04 -1.25044e+05 3.21023e+04 -9.29420e+04 Temperature Pressure (bar) Constr. rmsd 3.07074e+02 -1.74676e+01 1.99318e-04 DD step 30175999 load imb.: force 23.0% Step Time Lambda 30176000 603520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01119e+03 1.21597e+04 4.03328e+01 5.02430e+01 -9.14421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49484e+04 -1.52687e+04 -1.26398e+05 3.09250e+04 -9.54728e+04 Temperature Pressure (bar) Constr. rmsd 2.95812e+02 -1.04464e+02 1.83822e-04 DD step 30176499 load imb.: force 20.6% Step Time Lambda 30176500 603530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19016e+03 1.23249e+04 2.63159e+01 8.10363e+01 -9.12308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54042e+04 -1.51975e+04 -1.26210e+05 3.10924e+04 -9.51178e+04 Temperature Pressure (bar) Constr. rmsd 2.97414e+02 6.37974e+01 1.89207e-04 DD step 30176999 load imb.: force 19.8% Step Time Lambda 30177000 603540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16274e+03 1.24356e+04 2.47307e+01 6.12760e+01 -9.21363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48280e+04 -1.52259e+04 -1.26506e+05 3.17267e+04 -9.47791e+04 Temperature Pressure (bar) Constr. rmsd 3.03482e+02 4.15558e+01 2.00501e-04 DD step 30177499 load imb.: force 19.4% Step Time Lambda 30177500 603550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30193e+03 1.22424e+04 5.39589e+01 6.73941e+01 -9.12812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48056e+04 -1.53645e+04 -1.25786e+05 3.11254e+04 -9.46602e+04 Temperature Pressure (bar) Constr. rmsd 2.97729e+02 -1.49761e+01 1.95032e-04 DD step 30177999 load imb.: force 18.0% Step Time Lambda 30178000 603560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08965e+03 1.22327e+04 4.03147e+01 5.18572e+01 -9.13294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47800e+04 -1.53921e+04 -1.26087e+05 3.12554e+04 -9.48317e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 -9.15497e+01 2.04162e-04 DD step 30178499 load imb.: force 18.1% Step Time Lambda 30178500 603570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19866e+03 1.23618e+04 2.33501e+01 5.23026e+01 -9.08801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50391e+04 -1.52096e+04 -1.25493e+05 3.09598e+04 -9.45328e+04 Temperature Pressure (bar) Constr. rmsd 2.96145e+02 -7.92469e+01 1.91157e-04 DD step 30178999 load imb.: force 17.4% Step Time Lambda 30179000 603580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15967e+03 1.22257e+04 3.86240e+01 5.46002e+01 -9.13997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46646e+04 -1.53353e+04 -1.25921e+05 3.16746e+04 -9.42464e+04 Temperature Pressure (bar) Constr. rmsd 3.02983e+02 2.81167e+00 2.05513e-04 DD step 30179499 load imb.: force 21.5% Step Time Lambda 30179500 603590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19942e+03 1.22724e+04 3.92048e+01 5.96352e+01 -9.12416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51522e+04 -1.53245e+04 -1.26148e+05 3.12802e+04 -9.48675e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 7.73999e+01 1.98386e-04 DD step 30179999 load imb.: force 18.1% Step Time Lambda 30180000 603600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96131e+03 1.22254e+04 4.26925e+01 4.06636e+01 -9.07596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46550e+04 -1.52620e+04 -1.25407e+05 3.16436e+04 -9.37630e+04 Temperature Pressure (bar) Constr. rmsd 3.02686e+02 -3.87898e+01 1.95029e-04 DD step 30180499 load imb.: force 22.1% Step Time Lambda 30180500 603610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11067e+03 1.22516e+04 3.88783e+01 6.34091e+01 -9.15410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42842e+04 -1.52203e+04 -1.25581e+05 3.14703e+04 -9.41106e+04 Temperature Pressure (bar) Constr. rmsd 3.01029e+02 4.37012e+01 1.87289e-04 DD step 30180999 load imb.: force 19.7% Step Time Lambda 30181000 603620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97339e+03 1.20777e+04 3.39343e+01 5.92608e+01 -9.12267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37474e+04 -1.50986e+04 -1.24928e+05 3.15331e+04 -9.33953e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 -1.04667e+02 1.98285e-04 DD step 30181499 load imb.: force 17.4% Step Time Lambda 30181500 603630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98122e+03 1.23099e+04 2.80453e+01 7.22471e+01 -9.10640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50709e+04 -1.52306e+04 -1.25974e+05 3.11164e+04 -9.48576e+04 Temperature Pressure (bar) Constr. rmsd 2.97644e+02 7.04451e+00 1.95933e-04 DD step 30181999 load imb.: force 20.5% Step Time Lambda 30182000 603640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12309e+03 1.22573e+04 3.75458e+01 5.41485e+01 -9.14047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51125e+04 -1.52087e+04 -1.26254e+05 3.10389e+04 -9.52150e+04 Temperature Pressure (bar) Constr. rmsd 2.96902e+02 -6.42387e+01 1.84175e-04 DD step 30182499 load imb.: force 17.6% Step Time Lambda 30182500 603650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18273e+03 1.22777e+04 4.38904e+01 5.72296e+01 -9.06284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48247e+04 -1.53993e+04 -1.25291e+05 3.22220e+04 -9.30689e+04 Temperature Pressure (bar) Constr. rmsd 3.08220e+02 1.91938e+01 2.12700e-04 DD step 30182999 load imb.: force 17.9% Step Time Lambda 30183000 603660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01549e+03 1.20652e+04 3.44390e+01 7.42055e+01 -9.10981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45332e+04 -1.51682e+04 -1.25610e+05 3.10904e+04 -9.45198e+04 Temperature Pressure (bar) Constr. rmsd 2.97395e+02 9.48666e+00 1.82492e-04 DD step 30183499 load imb.: force 19.7% Step Time Lambda 30183500 603670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97368e+03 1.22498e+04 3.50510e+01 6.30003e+01 -9.11720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46333e+04 -1.52413e+04 -1.25725e+05 3.15645e+04 -9.41604e+04 Temperature Pressure (bar) Constr. rmsd 3.01930e+02 -4.16676e+01 2.07634e-04 DD step 30183999 load imb.: force 20.9% Step Time Lambda 30184000 603680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11793e+03 1.18803e+04 5.28036e+01 6.92185e+01 -9.12041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41525e+04 -1.51256e+04 -1.25362e+05 3.12670e+04 -9.40949e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 -8.67763e+00 1.84516e-04 DD step 30184499 load imb.: force 21.6% Step Time Lambda 30184500 603690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05529e+03 1.22600e+04 1.82273e+01 9.82522e+01 -9.07874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49747e+04 -1.52854e+04 -1.25616e+05 3.10802e+04 -9.45356e+04 Temperature Pressure (bar) Constr. rmsd 2.97297e+02 -4.59892e+01 2.01118e-04 DD step 30184999 load imb.: force 21.0% Step Time Lambda 30185000 603700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90950e+03 1.23167e+04 3.22874e+01 4.85108e+01 -9.08941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53261e+04 -1.53334e+04 -1.26247e+05 3.13215e+04 -9.49252e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 7.56090e+01 2.06392e-04 DD step 30185499 load imb.: force 20.2% Step Time Lambda 30185500 603710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13031e+03 1.22025e+04 3.47167e+01 4.32367e+01 -9.11505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46066e+04 -1.52347e+04 -1.25581e+05 3.12750e+04 -9.43060e+04 Temperature Pressure (bar) Constr. rmsd 2.99161e+02 -5.46401e+01 1.99638e-04 DD step 30185999 load imb.: force 18.8% Step Time Lambda 30186000 603720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87310e+03 1.22235e+04 2.87100e+01 4.88348e+01 -9.11555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44849e+04 -1.51822e+04 -1.25648e+05 3.13456e+04 -9.43028e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 -2.86088e+01 1.89041e-04 DD step 30186499 load imb.: force 19.0% Step Time Lambda 30186500 603730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09721e+03 1.21908e+04 2.92180e+01 6.94744e+01 -9.15186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41820e+04 -1.51699e+04 -1.25484e+05 3.10465e+04 -9.44373e+04 Temperature Pressure (bar) Constr. rmsd 2.96975e+02 -4.65711e+00 1.86719e-04 DD step 30186999 load imb.: force 20.0% Step Time Lambda 30187000 603740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00519e+03 1.19941e+04 4.23909e+01 6.50338e+01 -9.14564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47845e+04 -1.51265e+04 -1.26261e+05 3.18008e+04 -9.44598e+04 Temperature Pressure (bar) Constr. rmsd 3.04191e+02 3.05732e+01 2.05186e-04 DD step 30187499 load imb.: force 19.0% Step Time Lambda 30187500 603750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16793e+03 1.19791e+04 2.56094e+01 8.33230e+01 -9.11931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42256e+04 -1.52466e+04 -1.25409e+05 3.11529e+04 -9.42565e+04 Temperature Pressure (bar) Constr. rmsd 2.97993e+02 3.35245e+01 1.85477e-04 DD step 30187999 load imb.: force 20.9% Step Time Lambda 30188000 603760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00608e+03 1.21745e+04 2.69624e+01 5.81690e+01 -9.09961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44928e+04 -1.51440e+04 -1.25367e+05 3.17238e+04 -9.36434e+04 Temperature Pressure (bar) Constr. rmsd 3.03454e+02 -2.89461e+01 1.96786e-04 DD step 30188499 load imb.: force 21.3% Step Time Lambda 30188500 603770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99610e+03 1.23954e+04 2.22253e+01 6.68215e+01 -9.08595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42140e+04 -1.51935e+04 -1.24786e+05 3.14372e+04 -9.33493e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 2.79380e+00 1.89628e-04 DD step 30188999 load imb.: force 19.9% Step Time Lambda 30189000 603780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31132e+03 1.22532e+04 2.32253e+01 6.86744e+01 -9.17339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50652e+04 -1.54311e+04 -1.26574e+05 3.14593e+04 -9.51145e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 -4.10979e+01 2.02745e-04 DD step 30189499 load imb.: force 18.0% Step Time Lambda 30189500 603790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18079e+03 1.20004e+04 3.45609e+01 4.41409e+01 -9.11407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42536e+04 -1.51406e+04 -1.25275e+05 3.17083e+04 -9.35666e+04 Temperature Pressure (bar) Constr. rmsd 3.03306e+02 -4.49451e+01 1.95312e-04 DD step 30189999 load imb.: force 19.7% Step Time Lambda 30190000 603800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10441e+03 1.24211e+04 2.80588e+01 5.78458e+01 -9.11998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50178e+04 -1.53072e+04 -1.25913e+05 3.17105e+04 -9.42028e+04 Temperature Pressure (bar) Constr. rmsd 3.03327e+02 1.86553e+01 2.02011e-04 DD step 30190499 load imb.: force 20.1% Step Time Lambda 30190500 603810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35921e+03 1.21192e+04 3.54752e+01 6.47202e+01 -9.10696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44785e+04 -1.54330e+04 -1.25403e+05 3.12398e+04 -9.41628e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 -6.16791e+01 1.85029e-04 DD step 30190999 load imb.: force 23.6% Step Time Lambda 30191000 603820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12372e+03 1.20480e+04 3.89239e+01 6.59088e+01 -9.13489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48909e+04 -1.52401e+04 -1.26203e+05 3.11918e+04 -9.50116e+04 Temperature Pressure (bar) Constr. rmsd 2.98365e+02 1.99683e+01 1.85813e-04 DD step 30191499 load imb.: force 20.1% Step Time Lambda 30191500 603830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90094e+03 1.23060e+04 4.49545e+01 5.90784e+01 -9.09476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47943e+04 -1.51451e+04 -1.25576e+05 3.13538e+04 -9.42222e+04 Temperature Pressure (bar) Constr. rmsd 2.99914e+02 1.24837e-01 1.91524e-04 DD step 30191999 load imb.: force 16.5% Step Time Lambda 30192000 603840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10494e+03 1.22225e+04 2.34875e+01 7.52793e+01 -9.06324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45900e+04 -1.53609e+04 -1.25157e+05 3.14527e+04 -9.37044e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 -5.00249e+01 1.91503e-04 DD step 30192499 load imb.: force 21.6% Step Time Lambda 30192500 603850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03894e+03 1.22185e+04 3.47525e+01 6.25226e+01 -9.11068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43617e+04 -1.52486e+04 -1.25362e+05 3.15378e+04 -9.38246e+04 Temperature Pressure (bar) Constr. rmsd 3.01675e+02 -3.73690e+01 2.06018e-04 DD step 30192999 load imb.: force 19.9% Step Time Lambda 30193000 603860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91966e+03 1.23961e+04 3.08270e+01 5.67989e+01 -9.11001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47529e+04 -1.52959e+04 -1.25746e+05 3.10298e+04 -9.47158e+04 Temperature Pressure (bar) Constr. rmsd 2.96815e+02 -5.44885e+01 2.04605e-04 DD step 30193499 load imb.: force 21.1% Step Time Lambda 30193500 603870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05758e+03 1.24159e+04 3.36323e+01 5.70801e+01 -9.12761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49034e+04 -1.53718e+04 -1.25987e+05 3.07796e+04 -9.52075e+04 Temperature Pressure (bar) Constr. rmsd 2.94422e+02 -9.89945e+01 1.88249e-04 DD step 30193999 load imb.: force 21.9% Step Time Lambda 30194000 603880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16775e+03 1.23395e+04 4.05758e+01 6.53115e+01 -9.10247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44829e+04 -1.53002e+04 -1.25195e+05 3.14573e+04 -9.37373e+04 Temperature Pressure (bar) Constr. rmsd 3.00905e+02 2.16460e+01 1.97710e-04 DD step 30194499 load imb.: force 18.4% Step Time Lambda 30194500 603890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09676e+03 1.23557e+04 3.94869e+01 6.98193e+01 -9.07566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55537e+04 -1.52855e+04 -1.26034e+05 3.11228e+04 -9.49112e+04 Temperature Pressure (bar) Constr. rmsd 2.97705e+02 4.87216e+00 2.00230e-04 DD step 30194999 load imb.: force 19.7% Step Time Lambda 30195000 603900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09912e+03 1.22732e+04 3.44476e+01 5.98587e+01 -9.16538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53760e+04 -1.53591e+04 -1.26922e+05 3.16050e+04 -9.53173e+04 Temperature Pressure (bar) Constr. rmsd 3.02317e+02 5.91711e+01 2.09105e-04 DD step 30195499 load imb.: force 19.4% Step Time Lambda 30195500 603910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07686e+03 1.22860e+04 2.89581e+01 6.50213e+01 -9.11385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47483e+04 -1.53703e+04 -1.25800e+05 3.11857e+04 -9.46147e+04 Temperature Pressure (bar) Constr. rmsd 2.98306e+02 -3.08873e+01 1.87244e-04 DD step 30195999 load imb.: force 21.2% Step Time Lambda 30196000 603920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88546e+03 1.25126e+04 4.43093e+01 7.29951e+01 -9.12620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45318e+04 -1.53453e+04 -1.25624e+05 3.04868e+04 -9.51371e+04 Temperature Pressure (bar) Constr. rmsd 2.91621e+02 -5.02740e+01 1.97566e-04 DD step 30196499 load imb.: force 20.7% Step Time Lambda 30196500 603930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06326e+03 1.20915e+04 3.63382e+01 5.86551e+01 -9.08902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43114e+04 -1.52088e+04 -1.25161e+05 3.11321e+04 -9.40286e+04 Temperature Pressure (bar) Constr. rmsd 2.97794e+02 1.18700e+01 1.91508e-04 DD step 30196999 load imb.: force 18.7% Step Time Lambda 30197000 603940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15853e+03 1.22973e+04 2.78622e+01 7.32699e+01 -9.05853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54172e+04 -1.54471e+04 -1.25893e+05 3.17789e+04 -9.41138e+04 Temperature Pressure (bar) Constr. rmsd 3.03981e+02 6.25624e+01 2.02187e-04 DD step 30197499 load imb.: force 21.5% Step Time Lambda 30197500 603950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96759e+03 1.22167e+04 3.68588e+01 7.71310e+01 -9.13318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44293e+04 -1.52766e+04 -1.25739e+05 3.08055e+04 -9.49340e+04 Temperature Pressure (bar) Constr. rmsd 2.94669e+02 -2.26559e+01 1.88461e-04 DD step 30197999 load imb.: force 18.7% Step Time Lambda 30198000 603960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13122e+03 1.22389e+04 2.80513e+01 5.55551e+01 -9.13153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45206e+04 -1.52343e+04 -1.25617e+05 3.12393e+04 -9.43772e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 -2.64138e+01 2.00099e-04 DD step 30198499 load imb.: force 19.0% Step Time Lambda 30198500 603970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17100e+03 1.21416e+04 3.46818e+01 6.72908e+01 -9.13225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41768e+04 -1.52983e+04 -1.25383e+05 3.14687e+04 -9.39143e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 3.25329e+01 1.97441e-04 DD step 30198999 load imb.: force 22.0% Step Time Lambda 30199000 603980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78055e+03 1.21133e+04 2.95966e+01 6.21651e+01 -9.09981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47146e+04 -1.51611e+04 -1.25888e+05 3.19006e+04 -9.39875e+04 Temperature Pressure (bar) Constr. rmsd 3.05145e+02 3.75983e+01 1.95049e-04 DD step 30199499 load imb.: force 21.5% Step Time Lambda 30199500 603990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21989e+03 1.21190e+04 2.96079e+01 6.81260e+01 -9.10135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43163e+04 -1.51987e+04 -1.25092e+05 3.12771e+04 -9.38148e+04 Temperature Pressure (bar) Constr. rmsd 2.99181e+02 2.01736e+01 1.98559e-04 DD step 30199999 load imb.: force 18.9% Step Time Lambda 30200000 604000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05822e+03 1.22686e+04 3.28159e+01 5.62408e+01 -9.19091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39122e+04 -1.52166e+04 -1.25622e+05 3.14761e+04 -9.41459e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 -9.22185e+01 1.88483e-04 DD step 30200499 load imb.: force 16.6% Step Time Lambda 30200500 604010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92485e+03 1.25243e+04 3.55100e+01 4.91747e+01 -9.13565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49272e+04 -1.53089e+04 -1.26059e+05 3.09982e+04 -9.50605e+04 Temperature Pressure (bar) Constr. rmsd 2.96513e+02 -1.14897e+01 1.97248e-04 DD step 30200999 load imb.: force 17.9% Step Time Lambda 30201000 604020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05192e+03 1.23242e+04 2.75487e+01 5.13891e+01 -9.08670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51687e+04 -1.53540e+04 -1.25935e+05 3.11822e+04 -9.47524e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 -4.81969e+00 2.00019e-04 DD step 30201499 load imb.: force 19.1% Step Time Lambda 30201500 604030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99368e+03 1.22333e+04 4.16691e+01 5.90622e+01 -9.11604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50325e+04 -1.52935e+04 -1.26159e+05 3.12887e+04 -9.48698e+04 Temperature Pressure (bar) Constr. rmsd 2.99292e+02 6.99049e+00 2.02720e-04 DD step 30201999 load imb.: force 22.4% Step Time Lambda 30202000 604040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10776e+03 1.23819e+04 2.20248e+01 7.28633e+01 -9.09464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51352e+04 -1.53588e+04 -1.25856e+05 3.11412e+04 -9.47147e+04 Temperature Pressure (bar) Constr. rmsd 2.97881e+02 -7.37067e+00 1.98144e-04 DD step 30202499 load imb.: force 20.8% Step Time Lambda 30202500 604050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09980e+03 1.22957e+04 4.36512e+01 7.13641e+01 -9.17404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47598e+04 -1.53084e+04 -1.26298e+05 3.17966e+04 -9.45014e+04 Temperature Pressure (bar) Constr. rmsd 3.04150e+02 -8.06302e+01 2.00940e-04 DD step 30202999 load imb.: force 20.6% Step Time Lambda 30203000 604060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08047e+03 1.20518e+04 3.90919e+01 7.46775e+01 -9.15187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45513e+04 -1.51106e+04 -1.25935e+05 3.13337e+04 -9.46009e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 -3.92074e+01 1.86626e-04 DD step 30203499 load imb.: force 19.3% Step Time Lambda 30203500 604070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12923e+03 1.22606e+04 2.97517e+01 8.48442e+01 -9.09172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47843e+04 -1.52599e+04 -1.25457e+05 3.08779e+04 -9.45790e+04 Temperature Pressure (bar) Constr. rmsd 2.95362e+02 -1.99407e+01 2.02248e-04 DD step 30203999 load imb.: force 20.4% Step Time Lambda 30204000 604080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19520e+03 1.23874e+04 3.03644e+01 5.41454e+01 -9.12612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52474e+04 -1.53666e+04 -1.26208e+05 3.12592e+04 -9.49489e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 4.73747e+01 1.92198e-04 DD step 30204499 load imb.: force 19.1% Step Time Lambda 30204500 604090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16339e+03 1.21804e+04 4.63900e+01 8.20871e+01 -9.13154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45352e+04 -1.52737e+04 -1.25652e+05 3.10618e+04 -9.45901e+04 Temperature Pressure (bar) Constr. rmsd 2.97121e+02 -1.03726e+01 1.93446e-04 DD step 30204999 load imb.: force 18.7% Step Time Lambda 30205000 604100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26617e+03 1.22591e+04 2.92709e+01 6.63662e+01 -9.07086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49584e+04 -1.51680e+04 -1.25214e+05 3.13054e+04 -9.39086e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 4.95141e+01 2.03623e-04 Writing checkpoint, step 30205140 at Fri Nov 28 08:17:35 2014 DD step 30205499 load imb.: force 20.6% Step Time Lambda 30205500 604110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08159e+03 1.20670e+04 1.79031e+01 6.63274e+01 -9.14125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44466e+04 -1.52621e+04 -1.25888e+05 3.09470e+04 -9.49414e+04 Temperature Pressure (bar) Constr. rmsd 2.96023e+02 3.36549e+01 1.97708e-04 DD step 30205999 load imb.: force 22.0% Step Time Lambda 30206000 604120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13000e+03 1.21558e+04 2.25719e+01 5.24881e+01 -9.12134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45118e+04 -1.52940e+04 -1.25658e+05 3.10643e+04 -9.45942e+04 Temperature Pressure (bar) Constr. rmsd 2.97145e+02 -5.13305e+01 1.93004e-04 DD step 30206499 load imb.: force 20.0% Step Time Lambda 30206500 604130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18340e+03 1.22384e+04 1.89076e+01 6.43425e+01 -9.11039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47037e+04 -1.52674e+04 -1.25570e+05 3.10251e+04 -9.45449e+04 Temperature Pressure (bar) Constr. rmsd 2.96771e+02 8.78278e+01 1.89945e-04 DD step 30206999 load imb.: force 18.0% Step Time Lambda 30207000 604140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24520e+03 1.22469e+04 3.24784e+01 7.21433e+01 -9.10184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43228e+04 -1.51947e+04 -1.24939e+05 3.09828e+04 -9.39565e+04 Temperature Pressure (bar) Constr. rmsd 2.96366e+02 5.96202e+01 1.95817e-04 DD step 30207499 load imb.: force 23.1% Step Time Lambda 30207500 604150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40166e+03 1.21894e+04 3.75640e+01 6.42927e+01 -9.11379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47943e+04 -1.53332e+04 -1.25573e+05 3.09942e+04 -9.45784e+04 Temperature Pressure (bar) Constr. rmsd 2.96474e+02 1.97580e+01 1.79178e-04 DD step 30207999 load imb.: force 18.4% Step Time Lambda 30208000 604160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47621e+03 1.21893e+04 2.98456e+01 6.83039e+01 -9.16473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48371e+04 -1.53384e+04 -1.26059e+05 3.15091e+04 -9.45500e+04 Temperature Pressure (bar) Constr. rmsd 3.01400e+02 9.98005e-01 1.92092e-04 DD step 30208499 load imb.: force 22.2% Step Time Lambda 30208500 604170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06001e+03 1.21760e+04 3.62087e+01 7.21582e+01 -9.09148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49321e+04 -1.51626e+04 -1.25665e+05 3.12760e+04 -9.43892e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 1.06319e+02 2.08591e-04 DD step 30208999 load imb.: force 20.7% Step Time Lambda 30209000 604180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01332e+03 1.21716e+04 3.25978e+01 6.59371e+01 -9.13759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45220e+04 -1.51297e+04 -1.25744e+05 3.08216e+04 -9.49226e+04 Temperature Pressure (bar) Constr. rmsd 2.94824e+02 -4.21261e+01 1.92033e-04 DD step 30209499 load imb.: force 18.0% Step Time Lambda 30209500 604190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07523e+03 1.22090e+04 2.39389e+01 8.69266e+01 -9.08010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42176e+04 -1.51670e+04 -1.24790e+05 3.13086e+04 -9.34818e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 9.17913e+01 1.87128e-04 DD step 30209999 load imb.: force 18.6% Step Time Lambda 30210000 604200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23586e+03 1.24125e+04 2.47023e+01 5.84372e+01 -9.11312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51571e+04 -1.52682e+04 -1.25825e+05 3.14692e+04 -9.43559e+04 Temperature Pressure (bar) Constr. rmsd 3.01018e+02 3.27098e+01 2.04718e-04 DD step 30210499 load imb.: force 18.9% Step Time Lambda 30210500 604210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01046e+03 1.23533e+04 2.74075e+01 7.19569e+01 -9.10738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44284e+04 -1.51792e+04 -1.25218e+05 3.13530e+04 -9.38653e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 4.67180e+01 1.92513e-04 DD step 30210999 load imb.: force 19.8% Step Time Lambda 30211000 604220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15872e+03 1.24045e+04 4.46190e+01 4.69547e+01 -9.09194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50791e+04 -1.53306e+04 -1.25674e+05 3.13224e+04 -9.43520e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 -5.36983e+01 2.00288e-04 DD step 30211499 load imb.: force 17.3% Step Time Lambda 30211500 604230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08439e+03 1.24459e+04 3.38085e+01 5.00200e+01 -9.11442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53392e+04 -1.52666e+04 -1.26136e+05 3.10312e+04 -9.51046e+04 Temperature Pressure (bar) Constr. rmsd 2.96829e+02 1.58669e+01 1.98459e-04 DD step 30211999 load imb.: force 20.2% Step Time Lambda 30212000 604240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06736e+03 1.22396e+04 3.95257e+01 4.71900e+01 -9.11432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49621e+04 -1.52593e+04 -1.25971e+05 3.18380e+04 -9.41330e+04 Temperature Pressure (bar) Constr. rmsd 3.04546e+02 2.41852e+01 2.00284e-04 DD step 30212499 load imb.: force 21.3% Step Time Lambda 30212500 604250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04979e+03 1.21389e+04 5.30677e+01 5.81804e+01 -9.16674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47874e+04 -1.52280e+04 -1.26383e+05 3.13381e+04 -9.50448e+04 Temperature Pressure (bar) Constr. rmsd 2.99764e+02 -2.85617e+01 1.87145e-04 DD step 30212999 load imb.: force 21.2% Step Time Lambda 30213000 604260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04379e+03 1.21612e+04 2.99277e+01 6.31065e+01 -9.08808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48285e+04 -1.52330e+04 -1.25644e+05 3.10532e+04 -9.45910e+04 Temperature Pressure (bar) Constr. rmsd 2.97039e+02 5.99946e+00 1.92336e-04 DD step 30213499 load imb.: force 18.4% Step Time Lambda 30213500 604270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10624e+03 1.23380e+04 4.04880e+01 7.36530e+01 -9.11037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50950e+04 -1.53041e+04 -1.25944e+05 3.15832e+04 -9.43612e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 -8.53120e+00 1.90089e-04 DD step 30213999 load imb.: force 18.4% Step Time Lambda 30214000 604280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05402e+03 1.23005e+04 3.31427e+01 7.55275e+01 -9.14092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45385e+04 -1.53018e+04 -1.25786e+05 3.06402e+04 -9.51462e+04 Temperature Pressure (bar) Constr. rmsd 2.93088e+02 -6.86968e+01 1.84031e-04 DD step 30214499 load imb.: force 19.2% Step Time Lambda 30214500 604290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19468e+03 1.22951e+04 3.99634e+01 5.08276e+01 -9.19552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50819e+04 -1.53915e+04 -1.26848e+05 3.12683e+04 -9.55798e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 -5.21751e+00 2.00591e-04 DD step 30214999 load imb.: force 21.2% Step Time Lambda 30215000 604300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06301e+03 1.20351e+04 3.96301e+01 6.24145e+01 -9.10805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46552e+04 -1.51712e+04 -1.25707e+05 3.19052e+04 -9.38014e+04 Temperature Pressure (bar) Constr. rmsd 3.05189e+02 -1.14948e+01 2.08540e-04 DD step 30215499 load imb.: force 21.2% Step Time Lambda 30215500 604310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00881e+03 1.23228e+04 3.22760e+01 6.89723e+01 -9.11917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52371e+04 -1.53167e+04 -1.26313e+05 3.18394e+04 -9.44734e+04 Temperature Pressure (bar) Constr. rmsd 3.04559e+02 -3.16200e+01 1.97905e-04 DD step 30215999 load imb.: force 20.6% Step Time Lambda 30216000 604320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10122e+03 1.22030e+04 3.06434e+01 5.26666e+01 -9.11015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47889e+04 -1.52939e+04 -1.25797e+05 3.14637e+04 -9.43329e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 -2.06135e+01 1.83599e-04 DD step 30216499 load imb.: force 22.8% Step Time Lambda 30216500 604330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97367e+03 1.22352e+04 3.54748e+01 6.38281e+01 -9.05869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45103e+04 -1.51480e+04 -1.24937e+05 3.11670e+04 -9.37699e+04 Temperature Pressure (bar) Constr. rmsd 2.98128e+02 5.45382e+01 1.92887e-04 DD step 30216999 load imb.: force 18.0% Step Time Lambda 30217000 604340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93893e+03 1.23080e+04 2.25021e+01 7.53961e+01 -9.16262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44561e+04 -1.51461e+04 -1.25884e+05 3.13807e+04 -9.45029e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 5.75368e+01 2.05834e-04 DD step 30217499 load imb.: force 21.6% Step Time Lambda 30217500 604350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13865e+03 1.22447e+04 4.79561e+01 6.33811e+01 -9.09682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47022e+04 -1.53652e+04 -1.25541e+05 3.13154e+04 -9.42256e+04 Temperature Pressure (bar) Constr. rmsd 2.99547e+02 -5.56134e+00 2.02809e-04 DD step 30217999 load imb.: force 19.0% Step Time Lambda 30218000 604360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16104e+03 1.23294e+04 3.06420e+01 7.52483e+01 -9.14652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47660e+04 -1.52338e+04 -1.25869e+05 3.15932e+04 -9.42754e+04 Temperature Pressure (bar) Constr. rmsd 3.02204e+02 -6.81189e+01 2.04015e-04 DD step 30218499 load imb.: force 19.9% Step Time Lambda 30218500 604370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00407e+03 1.23422e+04 2.51073e+01 5.31031e+01 -9.14604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46278e+04 -1.51964e+04 -1.25860e+05 3.11235e+04 -9.47368e+04 Temperature Pressure (bar) Constr. rmsd 2.97711e+02 -2.63731e+01 1.98969e-04 DD step 30218999 load imb.: force 19.9% Step Time Lambda 30219000 604380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15183e+03 1.22570e+04 2.60805e+01 6.20565e+01 -9.14942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46320e+04 -1.52753e+04 -1.25905e+05 3.12989e+04 -9.46056e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 5.13446e+01 2.00314e-04 DD step 30219499 load imb.: force 15.9% Step Time Lambda 30219500 604390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19524e+03 1.24063e+04 3.83391e+01 5.67772e+01 -9.13647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49195e+04 -1.53732e+04 -1.25961e+05 3.12658e+04 -9.46949e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 -4.67096e+01 1.95409e-04 DD step 30219999 load imb.: force 18.5% Step Time Lambda 30220000 604400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98053e+03 1.19528e+04 4.85297e+01 6.74425e+01 -9.08279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51415e+04 -1.51835e+04 -1.26104e+05 3.13196e+04 -9.47839e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 4.56612e+01 1.90606e-04 DD step 30220499 load imb.: force 18.8% Step Time Lambda 30220500 604410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12871e+03 1.22344e+04 3.93775e+01 5.01399e+01 -9.10801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50896e+04 -1.52110e+04 -1.25928e+05 3.13541e+04 -9.45740e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 -2.37815e+01 2.01212e-04 DD step 30220999 load imb.: force 19.2% Step Time Lambda 30221000 604420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22648e+03 1.21865e+04 2.46493e+01 6.24841e+01 -9.11081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44888e+04 -1.53192e+04 -1.25416e+05 3.13271e+04 -9.40889e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 -5.84440e+01 2.03583e-04 DD step 30221499 load imb.: force 19.5% Step Time Lambda 30221500 604430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99769e+03 1.20012e+04 2.29925e+01 8.27631e+01 -9.18694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48252e+04 -1.50531e+04 -1.26643e+05 3.14133e+04 -9.52297e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 9.47242e+01 1.90584e-04 DD step 30221999 load imb.: force 19.3% Step Time Lambda 30222000 604440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05812e+03 1.21615e+04 1.82862e+01 4.80831e+01 -9.11009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44694e+04 -1.52693e+04 -1.25554e+05 3.14573e+04 -9.40963e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 -7.09624e+00 1.92960e-04 DD step 30222499 load imb.: force 18.5% Step Time Lambda 30222500 604450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05161e+03 1.23735e+04 2.49634e+01 5.60446e+01 -9.11847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46901e+04 -1.54241e+04 -1.25793e+05 3.11361e+04 -9.46567e+04 Temperature Pressure (bar) Constr. rmsd 2.97832e+02 1.01392e+01 1.94515e-04 DD step 30222999 load imb.: force 19.0% Step Time Lambda 30223000 604460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12453e+03 1.24492e+04 3.61113e+01 6.45123e+01 -9.06332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54691e+04 -1.53150e+04 -1.25743e+05 3.12887e+04 -9.44544e+04 Temperature Pressure (bar) Constr. rmsd 2.99292e+02 2.04658e+01 2.07782e-04 DD step 30223499 load imb.: force 20.2% Step Time Lambda 30223500 604470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12843e+03 1.23771e+04 4.06413e+01 4.52368e+01 -9.11110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52164e+04 -1.54244e+04 -1.26160e+05 3.12466e+04 -9.49138e+04 Temperature Pressure (bar) Constr. rmsd 2.98889e+02 7.76990e+01 2.05536e-04 DD step 30223999 load imb.: force 19.9% Step Time Lambda 30224000 604480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97993e+03 1.23425e+04 3.59590e+01 6.56634e+01 -9.04919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55474e+04 -1.53111e+04 -1.25926e+05 3.13846e+04 -9.45417e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 6.68679e+01 1.93261e-04 DD step 30224499 load imb.: force 16.9% Step Time Lambda 30224500 604490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98802e+03 1.21769e+04 3.09794e+01 6.03869e+01 -9.14047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48259e+04 -1.52602e+04 -1.26234e+05 3.17630e+04 -9.44715e+04 Temperature Pressure (bar) Constr. rmsd 3.03829e+02 -4.97009e+01 1.96864e-04 DD step 30224999 load imb.: force 17.6% Step Time Lambda 30225000 604500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24235e+03 1.20106e+04 3.01134e+01 5.51095e+01 -9.18957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44593e+04 -1.51908e+04 -1.26208e+05 3.12944e+04 -9.49133e+04 Temperature Pressure (bar) Constr. rmsd 2.99346e+02 -2.40393e+01 1.85712e-04 DD step 30225499 load imb.: force 22.1% Step Time Lambda 30225500 604510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10961e+03 1.26204e+04 3.08548e+01 6.32236e+01 -9.12020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55860e+04 -1.55073e+04 -1.26471e+05 3.11748e+04 -9.52964e+04 Temperature Pressure (bar) Constr. rmsd 2.98203e+02 1.73535e+01 1.94048e-04 DD step 30225999 load imb.: force 19.4% Step Time Lambda 30226000 604520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22026e+03 1.23730e+04 3.16945e+01 5.43629e+01 -9.15026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43206e+04 -1.53228e+04 -1.25467e+05 3.14987e+04 -9.39680e+04 Temperature Pressure (bar) Constr. rmsd 3.01300e+02 -4.90334e+01 1.94007e-04 DD step 30226499 load imb.: force 19.2% Step Time Lambda 30226500 604530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97928e+03 1.21157e+04 2.68198e+01 6.35403e+01 -9.09283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40129e+04 -1.50224e+04 -1.24778e+05 3.16008e+04 -9.31775e+04 Temperature Pressure (bar) Constr. rmsd 3.02277e+02 7.80633e+01 1.89575e-04 DD step 30226999 load imb.: force 18.4% Step Time Lambda 30227000 604540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99319e+03 1.21541e+04 2.58546e+01 5.98911e+01 -9.11290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50017e+04 -1.53149e+04 -1.26212e+05 3.19617e+04 -9.42508e+04 Temperature Pressure (bar) Constr. rmsd 3.05729e+02 -1.39926e+02 1.93447e-04 DD step 30227499 load imb.: force 22.7% Step Time Lambda 30227500 604550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01365e+03 1.24617e+04 2.49401e+01 5.43672e+01 -9.10460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49397e+04 -1.53503e+04 -1.25781e+05 3.15613e+04 -9.42200e+04 Temperature Pressure (bar) Constr. rmsd 3.01899e+02 -4.54056e+01 2.00142e-04 DD step 30227999 load imb.: force 20.7% Step Time Lambda 30228000 604560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97247e+03 1.24914e+04 3.01429e+01 7.40575e+01 -9.08607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47281e+04 -1.53232e+04 -1.25344e+05 3.09930e+04 -9.43509e+04 Temperature Pressure (bar) Constr. rmsd 2.96464e+02 -2.46143e+01 1.80648e-04 DD step 30228499 load imb.: force 18.6% Step Time Lambda 30228500 604570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13226e+03 1.22968e+04 4.06742e+01 3.72435e+01 -9.05377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49519e+04 -1.53015e+04 -1.25284e+05 3.10673e+04 -9.42168e+04 Temperature Pressure (bar) Constr. rmsd 2.97174e+02 -9.56609e+01 1.92162e-04 DD step 30228999 load imb.: force 17.8% Step Time Lambda 30229000 604580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12348e+03 1.22084e+04 4.10850e+01 5.36100e+01 -9.13743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46886e+04 -1.52277e+04 -1.25864e+05 3.06682e+04 -9.51958e+04 Temperature Pressure (bar) Constr. rmsd 2.93357e+02 2.25087e+01 1.95941e-04 DD step 30229499 load imb.: force 20.2% Step Time Lambda 30229500 604590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13431e+03 1.23109e+04 4.12935e+01 6.54727e+01 -9.09937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53745e+04 -1.52532e+04 -1.26069e+05 3.15577e+04 -9.45117e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 6.21087e+01 2.02918e-04 DD step 30229999 load imb.: force 18.8% Step Time Lambda 30230000 604600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23375e+03 1.23982e+04 3.66753e+01 7.50747e+01 -9.10594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53968e+04 -1.54732e+04 -1.26186e+05 3.15336e+04 -9.46522e+04 Temperature Pressure (bar) Constr. rmsd 3.01634e+02 -5.27408e+00 1.95791e-04 DD step 30230499 load imb.: force 22.0% Step Time Lambda 30230500 604610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25175e+03 1.22540e+04 4.54311e+01 5.14764e+01 -9.15119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48751e+04 -1.52642e+04 -1.26048e+05 3.18699e+04 -9.41786e+04 Temperature Pressure (bar) Constr. rmsd 3.04851e+02 -6.57209e+00 1.90555e-04 DD step 30230999 load imb.: force 25.2% Step Time Lambda 30231000 604620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03352e+03 1.23350e+04 2.69224e+01 6.20566e+01 -9.04487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51212e+04 -1.51328e+04 -1.25245e+05 3.12105e+04 -9.40347e+04 Temperature Pressure (bar) Constr. rmsd 2.98544e+02 2.12785e+01 2.01650e-04 DD step 30231499 load imb.: force 21.8% Step Time Lambda 30231500 604630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15529e+03 1.22864e+04 2.72988e+01 5.53308e+01 -9.08489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54071e+04 -1.53711e+04 -1.26103e+05 3.13193e+04 -9.47835e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 3.70448e+01 2.07502e-04 DD step 30231999 load imb.: force 19.1% Step Time Lambda 30232000 604640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10500e+03 1.20787e+04 4.57857e+01 7.11599e+01 -9.15186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45928e+04 -1.52018e+04 -1.26012e+05 3.09107e+04 -9.51017e+04 Temperature Pressure (bar) Constr. rmsd 2.95676e+02 -5.50670e+01 1.92410e-04 DD step 30232499 load imb.: force 22.5% Step Time Lambda 30232500 604650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07744e+03 1.22018e+04 2.79945e+01 5.13819e+01 -9.13310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49638e+04 -1.53227e+04 -1.26259e+05 3.15690e+04 -9.46898e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 1.79843e+01 2.07354e-04 DD step 30232999 load imb.: force 17.1% Step Time Lambda 30233000 604660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12937e+03 1.25610e+04 3.50949e+01 5.15395e+01 -9.08147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51311e+04 -1.53403e+04 -1.25509e+05 3.15876e+04 -9.39214e+04 Temperature Pressure (bar) Constr. rmsd 3.02151e+02 -2.41542e+01 2.05252e-04 DD step 30233499 load imb.: force 18.8% Step Time Lambda 30233500 604670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04197e+03 1.26908e+04 3.10894e+01 4.69085e+01 -9.10344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52712e+04 -1.52804e+04 -1.25775e+05 3.14338e+04 -9.43414e+04 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 -6.42035e+01 1.93545e-04 DD step 30233999 load imb.: force 19.6% Step Time Lambda 30234000 604680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99437e+03 1.24022e+04 2.74869e+01 4.20495e+01 -9.04139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43468e+04 -1.52789e+04 -1.24574e+05 3.12089e+04 -9.33646e+04 Temperature Pressure (bar) Constr. rmsd 2.98529e+02 4.56099e+01 2.02691e-04 DD step 30234499 load imb.: force 23.0% Step Time Lambda 30234500 604690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92154e+03 1.20927e+04 2.84187e+01 5.97726e+01 -9.13456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46010e+04 -1.52199e+04 -1.26064e+05 3.14479e+04 -9.46162e+04 Temperature Pressure (bar) Constr. rmsd 3.00815e+02 -3.04812e+00 1.99010e-04 DD step 30234999 load imb.: force 18.8% Step Time Lambda 30235000 604700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06341e+03 1.22431e+04 2.43393e+01 4.93317e+01 -9.13555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49869e+04 -1.53361e+04 -1.26298e+05 3.11860e+04 -9.51124e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 -5.74852e+01 1.99844e-04 DD step 30235499 load imb.: force 20.5% Step Time Lambda 30235500 604710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13007e+03 1.23427e+04 2.42670e+01 3.96653e+01 -9.10873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50849e+04 -1.53513e+04 -1.25987e+05 3.15080e+04 -9.44788e+04 Temperature Pressure (bar) Constr. rmsd 3.01389e+02 1.28397e+02 1.99755e-04 DD step 30235999 load imb.: force 20.4% Step Time Lambda 30236000 604720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07908e+03 1.23104e+04 4.11467e+01 6.04428e+01 -9.14055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43059e+04 -1.53766e+04 -1.25597e+05 3.17930e+04 -9.38039e+04 Temperature Pressure (bar) Constr. rmsd 3.04116e+02 -2.83823e+01 2.01439e-04 DD step 30236499 load imb.: force 17.2% Step Time Lambda 30236500 604730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14170e+03 1.21580e+04 2.19352e+01 4.82798e+01 -9.14083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46163e+04 -1.52634e+04 -1.25918e+05 3.13511e+04 -9.45670e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -2.86992e+01 1.91091e-04 DD step 30236999 load imb.: force 19.8% Step Time Lambda 30237000 604740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23895e+03 1.24355e+04 3.56129e+01 5.12299e+01 -9.09959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49064e+04 -1.53304e+04 -1.25471e+05 3.14980e+04 -9.39734e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 -7.31457e+00 2.09745e-04 DD step 30237499 load imb.: force 19.5% Step Time Lambda 30237500 604750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96156e+03 1.20073e+04 2.98676e+01 7.50102e+01 -9.08520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44235e+04 -1.51871e+04 -1.25389e+05 3.14715e+04 -9.39173e+04 Temperature Pressure (bar) Constr. rmsd 3.01041e+02 1.29165e+01 2.00039e-04 DD step 30237999 load imb.: force 22.7% Step Time Lambda 30238000 604760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01504e+03 1.24093e+04 2.42803e+01 6.28194e+01 -9.10726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50139e+04 -1.51536e+04 -1.25729e+05 3.09608e+04 -9.47679e+04 Temperature Pressure (bar) Constr. rmsd 2.96155e+02 2.90922e+01 1.90395e-04 DD step 30238499 load imb.: force 16.7% Step Time Lambda 30238500 604770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18795e+03 1.20722e+04 2.65400e+01 6.70614e+01 -9.12108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47113e+04 -1.53975e+04 -1.25966e+05 3.09178e+04 -9.50480e+04 Temperature Pressure (bar) Constr. rmsd 2.95744e+02 9.83295e+00 1.88417e-04 DD step 30238999 load imb.: force 23.0% Step Time Lambda 30239000 604780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04171e+03 1.23378e+04 3.01069e+01 5.76496e+01 -9.13510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45791e+04 -1.52862e+04 -1.25749e+05 3.11381e+04 -9.46109e+04 Temperature Pressure (bar) Constr. rmsd 2.97851e+02 5.40731e+01 1.90316e-04 DD step 30239499 load imb.: force 18.6% Step Time Lambda 30239500 604790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94666e+03 1.23265e+04 3.47896e+01 8.42936e+01 -9.08826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44702e+04 -1.51642e+04 -1.25125e+05 3.17207e+04 -9.34042e+04 Temperature Pressure (bar) Constr. rmsd 3.03424e+02 4.42362e+01 1.98052e-04 DD step 30239999 load imb.: force 21.8% Step Time Lambda 30240000 604800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10036e+03 1.21659e+04 2.83516e+01 7.73567e+01 -9.06930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52726e+04 -1.53076e+04 -1.25901e+05 3.12638e+04 -9.46374e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 1.37216e+02 2.05962e-04 DD step 30240499 load imb.: force 19.9% Step Time Lambda 30240500 604810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15178e+03 1.22160e+04 4.66073e+01 5.87399e+01 -9.08250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47370e+04 -1.52855e+04 -1.25374e+05 3.13665e+04 -9.40079e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 -8.07856e+01 1.95705e-04 DD step 30240999 load imb.: force 18.5% Step Time Lambda 30241000 604820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02615e+03 1.21418e+04 3.94401e+01 4.59623e+01 -9.12540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43885e+04 -1.51393e+04 -1.25528e+05 3.15221e+04 -9.40063e+04 Temperature Pressure (bar) Constr. rmsd 3.01525e+02 -9.55583e+01 1.89501e-04 DD step 30241499 load imb.: force 17.7% Step Time Lambda 30241500 604830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08189e+03 1.22211e+04 2.76024e+01 6.73135e+01 -9.11603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49958e+04 -1.52077e+04 -1.25966e+05 3.16621e+04 -9.43037e+04 Temperature Pressure (bar) Constr. rmsd 3.02864e+02 5.01621e+01 1.95057e-04 DD step 30241999 load imb.: force 19.4% Step Time Lambda 30242000 604840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15438e+03 1.21068e+04 2.46028e+01 6.05708e+01 -9.14557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46557e+04 -1.53376e+04 -1.26103e+05 3.13131e+04 -9.47895e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 5.76930e+01 2.04580e-04 DD step 30242499 load imb.: force 18.2% Step Time Lambda 30242500 604850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04977e+03 1.19697e+04 1.97578e+01 7.54893e+01 -9.11797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41308e+04 -1.51311e+04 -1.25327e+05 3.20582e+04 -9.32687e+04 Temperature Pressure (bar) Constr. rmsd 3.06653e+02 -6.01975e+00 2.04496e-04 DD step 30242999 load imb.: force 19.7% Step Time Lambda 30243000 604860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11085e+03 1.22648e+04 2.56448e+01 4.95528e+01 -9.09292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50218e+04 -1.53140e+04 -1.25814e+05 3.17449e+04 -9.40692e+04 Temperature Pressure (bar) Constr. rmsd 3.03655e+02 7.90623e+01 1.91845e-04 DD step 30243499 load imb.: force 17.3% Step Time Lambda 30243500 604870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83338e+03 1.21360e+04 3.30120e+01 6.36196e+01 -9.07898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45434e+04 -1.51518e+04 -1.25419e+05 3.11868e+04 -9.42322e+04 Temperature Pressure (bar) Constr. rmsd 2.98317e+02 -7.07395e+01 1.89619e-04 DD step 30243999 load imb.: force 22.9% Step Time Lambda 30244000 604880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21913e+03 1.22290e+04 3.45393e+01 5.46927e+01 -9.10347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48366e+04 -1.52332e+04 -1.25567e+05 3.15273e+04 -9.40399e+04 Temperature Pressure (bar) Constr. rmsd 3.01574e+02 3.21321e+01 2.01496e-04 DD step 30244499 load imb.: force 17.1% Step Time Lambda 30244500 604890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10338e+03 1.22479e+04 2.50652e+01 5.25012e+01 -9.18038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47946e+04 -1.52639e+04 -1.26434e+05 3.15320e+04 -9.49015e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 -4.00493e+01 1.94613e-04 DD step 30244999 load imb.: force 19.3% Step Time Lambda 30245000 604900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16874e+03 1.24061e+04 4.37453e+01 9.62215e+01 -9.12940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52293e+04 -1.54541e+04 -1.26263e+05 3.16379e+04 -9.46246e+04 Temperature Pressure (bar) Constr. rmsd 3.02632e+02 4.96901e+01 1.95066e-04 DD step 30245499 load imb.: force 17.8% Step Time Lambda 30245500 604910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99097e+03 1.21204e+04 3.45292e+01 4.50846e+01 -9.13174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46353e+04 -1.50574e+04 -1.25819e+05 3.16821e+04 -9.41370e+04 Temperature Pressure (bar) Constr. rmsd 3.03055e+02 8.15787e+00 1.96785e-04 DD step 30245999 load imb.: force 18.6% Step Time Lambda 30246000 604920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94644e+03 1.21249e+04 3.26459e+01 6.40683e+01 -9.09632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51084e+04 -1.52108e+04 -1.26114e+05 3.13907e+04 -9.47236e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 8.97029e+01 1.91224e-04 DD step 30246499 load imb.: force 20.6% Step Time Lambda 30246500 604930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86804e+03 1.21388e+04 1.76076e+01 7.70224e+01 -9.08974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49410e+04 -1.51848e+04 -1.25922e+05 3.13480e+04 -9.45738e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 3.53514e+01 1.90065e-04 DD step 30246999 load imb.: force 21.4% Step Time Lambda 30247000 604940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19469e+03 1.22717e+04 2.97216e+01 7.07343e+01 -9.07712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46761e+04 -1.54030e+04 -1.25283e+05 3.14489e+04 -9.38345e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 -2.38062e+01 1.91018e-04 DD step 30247499 load imb.: force 18.2% Step Time Lambda 30247500 604950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02534e+03 1.25726e+04 2.16207e+01 5.70190e+01 -9.07939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56924e+04 -1.54853e+04 -1.26295e+05 3.15218e+04 -9.47731e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 4.81637e+00 1.95471e-04 DD step 30247999 load imb.: force 18.2% Step Time Lambda 30248000 604960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04611e+03 1.22956e+04 3.68827e+01 6.21691e+01 -9.10615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45995e+04 -1.52579e+04 -1.25478e+05 3.13549e+04 -9.41231e+04 Temperature Pressure (bar) Constr. rmsd 2.99925e+02 -3.81900e+01 1.96102e-04 DD step 30248499 load imb.: force 19.5% Step Time Lambda 30248500 604970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02163e+03 1.23796e+04 4.21427e+01 7.07878e+01 -9.14246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49294e+04 -1.53161e+04 -1.26156e+05 3.15248e+04 -9.46313e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 -6.08943e+01 2.03734e-04 DD step 30248999 load imb.: force 21.0% Step Time Lambda 30249000 604980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05455e+03 1.23472e+04 3.66318e+01 7.86951e+01 -9.09297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48744e+04 -1.51231e+04 -1.25410e+05 3.13501e+04 -9.40601e+04 Temperature Pressure (bar) Constr. rmsd 2.99879e+02 2.05668e+01 1.90265e-04 DD step 30249499 load imb.: force 18.7% Step Time Lambda 30249500 604990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11743e+03 1.24186e+04 4.47754e+01 8.28598e+01 -9.09715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48938e+04 -1.54861e+04 -1.25688e+05 3.14795e+04 -9.42082e+04 Temperature Pressure (bar) Constr. rmsd 3.01117e+02 -1.06788e+01 2.02920e-04 DD step 30249999 load imb.: force 20.3% Step Time Lambda 30250000 605000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94089e+03 1.21102e+04 3.37798e+01 6.15494e+01 -9.10296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50026e+04 -1.51851e+04 -1.26071e+05 3.15305e+04 -9.45403e+04 Temperature Pressure (bar) Constr. rmsd 3.01605e+02 9.52001e+01 1.88983e-04 DD step 30250499 load imb.: force 18.4% Step Time Lambda 30250500 605010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16038e+03 1.23104e+04 3.01724e+01 5.73769e+01 -9.06450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50521e+04 -1.53503e+04 -1.25489e+05 3.16344e+04 -9.38546e+04 Temperature Pressure (bar) Constr. rmsd 3.02599e+02 -3.91232e-01 1.94218e-04 DD step 30250999 load imb.: force 21.7% Step Time Lambda 30251000 605020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98190e+03 1.23496e+04 4.00178e+01 6.10913e+01 -9.14349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47396e+04 -1.52210e+04 -1.25963e+05 3.16232e+04 -9.43396e+04 Temperature Pressure (bar) Constr. rmsd 3.02491e+02 6.65053e+00 2.01875e-04 DD step 30251499 load imb.: force 18.9% Step Time Lambda 30251500 605030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13525e+03 1.20206e+04 2.89392e+01 7.54583e+01 -9.08236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49645e+04 -1.52870e+04 -1.25815e+05 3.10296e+04 -9.47852e+04 Temperature Pressure (bar) Constr. rmsd 2.96813e+02 1.99397e+01 2.05805e-04 DD step 30251999 load imb.: force 16.7% Step Time Lambda 30252000 605040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16930e+03 1.20777e+04 4.01584e+01 5.24795e+01 -9.11772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42040e+04 -1.51580e+04 -1.25200e+05 3.14309e+04 -9.37687e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 -5.79711e+01 1.90651e-04 DD step 30252499 load imb.: force 21.0% Step Time Lambda 30252500 605050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00418e+03 1.21930e+04 3.42374e+01 4.95384e+01 -9.14442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44965e+04 -1.51794e+04 -1.25839e+05 3.13939e+04 -9.44452e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 -2.15735e+01 2.02986e-04 DD step 30252999 load imb.: force 18.1% Step Time Lambda 30253000 605060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24370e+03 1.21251e+04 3.20755e+01 6.44225e+01 -9.12818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47373e+04 -1.54046e+04 -1.25958e+05 3.12001e+04 -9.47584e+04 Temperature Pressure (bar) Constr. rmsd 2.98444e+02 -5.14588e+01 1.98441e-04 DD step 30253499 load imb.: force 18.1% Step Time Lambda 30253500 605070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23395e+03 1.22557e+04 3.53511e+01 7.29784e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49402e+04 -1.53228e+04 -1.25895e+05 3.14894e+04 -9.44061e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 7.46876e+01 1.98319e-04 DD step 30253999 load imb.: force 17.4% Step Time Lambda 30254000 605080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16461e+03 1.22857e+04 3.62701e+01 7.48400e+01 -9.09497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45059e+04 -1.53131e+04 -1.25207e+05 3.13171e+04 -9.38902e+04 Temperature Pressure (bar) Constr. rmsd 2.99564e+02 4.73437e+01 1.92852e-04 DD step 30254499 load imb.: force 18.5% Step Time Lambda 30254500 605090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06376e+03 1.23096e+04 3.18690e+01 5.56477e+01 -9.06181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52829e+04 -1.53462e+04 -1.25786e+05 3.10325e+04 -9.47540e+04 Temperature Pressure (bar) Constr. rmsd 2.96841e+02 -3.61707e+01 1.91520e-04 DD step 30254999 load imb.: force 20.9% Step Time Lambda 30255000 605100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36318e+03 1.21267e+04 3.63239e+01 8.43783e+01 -9.15851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40712e+04 -1.52887e+04 -1.25334e+05 3.18845e+04 -9.34499e+04 Temperature Pressure (bar) Constr. rmsd 3.04990e+02 -1.36307e+02 1.97741e-04 DD step 30255499 load imb.: force 19.7% Step Time Lambda 30255500 605110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18365e+03 1.21679e+04 2.68862e+01 7.68903e+01 -9.12671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46029e+04 -1.51161e+04 -1.25531e+05 3.15545e+04 -9.39762e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 -9.53040e+01 1.91362e-04 DD step 30255999 load imb.: force 20.5% Step Time Lambda 30256000 605120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87152e+03 1.22709e+04 1.54222e+01 7.03340e+01 -9.12335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45929e+04 -1.50322e+04 -1.25630e+05 3.14435e+04 -9.41869e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 8.97206e+00 1.92532e-04 DD step 30256499 load imb.: force 17.4% Step Time Lambda 30256500 605130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99062e+03 1.22483e+04 1.78170e+01 6.71087e+01 -9.09446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50117e+04 -1.51123e+04 -1.25745e+05 3.18454e+04 -9.38994e+04 Temperature Pressure (bar) Constr. rmsd 3.04617e+02 8.37244e+01 1.91178e-04 DD step 30256999 load imb.: force 19.5% Step Time Lambda 30257000 605140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99666e+03 1.20772e+04 3.24167e+01 5.35453e+01 -9.11546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46397e+04 -1.51516e+04 -1.25786e+05 3.13822e+04 -9.44039e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 2.14213e+01 1.97787e-04 DD step 30257499 load imb.: force 18.2% Step Time Lambda 30257500 605150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96221e+03 1.24710e+04 2.66891e+01 5.54621e+01 -9.10628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45544e+04 -1.52346e+04 -1.25336e+05 3.10765e+04 -9.42599e+04 Temperature Pressure (bar) Constr. rmsd 2.97262e+02 5.24302e+01 2.01140e-04 DD step 30257999 load imb.: force 20.9% Step Time Lambda 30258000 605160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99425e+03 1.21628e+04 2.84010e+01 5.67391e+01 -9.08717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45944e+04 -1.50763e+04 -1.25300e+05 3.10886e+04 -9.42116e+04 Temperature Pressure (bar) Constr. rmsd 2.97378e+02 -1.37167e+01 1.86463e-04 DD step 30258499 load imb.: force 22.2% Step Time Lambda 30258500 605170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18635e+03 1.21799e+04 4.05410e+01 7.54228e+01 -9.12282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46648e+04 -1.52045e+04 -1.25615e+05 3.15784e+04 -9.40369e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 4.58648e+01 2.03100e-04 DD step 30258999 load imb.: force 18.8% Step Time Lambda 30259000 605180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10530e+03 1.20401e+04 4.06971e+01 6.24967e+01 -9.18269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46053e+04 -1.52576e+04 -1.26441e+05 3.13917e+04 -9.50496e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 -9.32467e+01 2.05770e-04 DD step 30259499 load imb.: force 16.6% Step Time Lambda 30259500 605190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12705e+03 1.23746e+04 3.27477e+01 5.13558e+01 -9.12132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52752e+04 -1.52229e+04 -1.26126e+05 3.15836e+04 -9.45420e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 7.87735e-02 1.97998e-04 DD step 30259999 load imb.: force 19.3% Step Time Lambda 30260000 605200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19433e+03 1.22498e+04 3.47563e+01 6.62293e+01 -9.13681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47475e+04 -1.52941e+04 -1.25865e+05 3.14891e+04 -9.43756e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 -1.19451e+02 1.98962e-04 DD step 30260499 load imb.: force 17.0% Step Time Lambda 30260500 605210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98128e+03 1.23069e+04 2.93439e+01 4.92491e+01 -9.10685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46011e+04 -1.50690e+04 -1.25372e+05 3.14892e+04 -9.38826e+04 Temperature Pressure (bar) Constr. rmsd 3.01209e+02 -3.48249e+00 1.88734e-04 DD step 30260999 load imb.: force 19.5% Step Time Lambda 30261000 605220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19388e+03 1.22490e+04 3.62785e+01 7.06848e+01 -9.11090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40590e+04 -1.50760e+04 -1.24694e+05 3.15497e+04 -9.31445e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 6.72742e+00 1.88220e-04 DD step 30261499 load imb.: force 18.9% Step Time Lambda 30261500 605230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15009e+03 1.20028e+04 2.18689e+01 5.36715e+01 -9.06954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48332e+04 -1.53717e+04 -1.25672e+05 3.15408e+04 -9.41311e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 -6.74652e+00 2.03872e-04 DD step 30261999 load imb.: force 22.7% Step Time Lambda 30262000 605240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08207e+03 1.21006e+04 2.14678e+01 4.61415e+01 -9.08720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42161e+04 -1.50824e+04 -1.24920e+05 3.14235e+04 -9.34967e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 -8.26686e+01 2.03787e-04 DD step 30262499 load imb.: force 18.8% Step Time Lambda 30262500 605250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92187e+03 1.25382e+04 3.66500e+01 6.46016e+01 -9.07875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48244e+04 -1.54001e+04 -1.25451e+05 3.15530e+04 -9.38977e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 -1.86653e+01 1.92110e-04 DD step 30262999 load imb.: force 17.5% Step Time Lambda 30263000 605260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88444e+03 1.22035e+04 4.13454e+01 5.19988e+01 -9.09986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48388e+04 -1.51300e+04 -1.25786e+05 3.15524e+04 -9.42336e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 3.77541e+00 1.93744e-04 DD step 30263499 load imb.: force 18.1% Step Time Lambda 30263500 605270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92654e+03 1.23258e+04 3.05745e+01 5.83076e+01 -9.18880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52997e+04 -1.52377e+04 -1.27084e+05 3.13122e+04 -9.57720e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 4.39791e-01 1.91655e-04 DD step 30263999 load imb.: force 18.9% Step Time Lambda 30264000 605280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19886e+03 1.22285e+04 3.79883e+01 5.01450e+01 -9.16178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44404e+04 -1.52087e+04 -1.25751e+05 3.09696e+04 -9.47818e+04 Temperature Pressure (bar) Constr. rmsd 2.96240e+02 -1.65940e+02 2.14653e-04 DD step 30264499 load imb.: force 17.7% Step Time Lambda 30264500 605290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14915e+03 1.21545e+04 1.71236e+01 5.73966e+01 -9.16074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40365e+04 -1.51709e+04 -1.25437e+05 3.17978e+04 -9.36388e+04 Temperature Pressure (bar) Constr. rmsd 3.04161e+02 -3.83928e+01 2.03521e-04 DD step 30264999 load imb.: force 18.1% Step Time Lambda 30265000 605300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20360e+03 1.24022e+04 2.27964e+01 5.10211e+01 -9.11265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50899e+04 -1.54406e+04 -1.25977e+05 3.17185e+04 -9.42589e+04 Temperature Pressure (bar) Constr. rmsd 3.03403e+02 -7.69731e+01 2.08542e-04 DD step 30265499 load imb.: force 21.4% Step Time Lambda 30265500 605310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96812e+03 1.21615e+04 2.41975e+01 6.55762e+01 -9.14873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53375e+04 -1.51932e+04 -1.26799e+05 3.13747e+04 -9.54240e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 -6.99211e-01 1.90049e-04 DD step 30265999 load imb.: force 17.0% Step Time Lambda 30266000 605320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10291e+03 1.22384e+04 3.30647e+01 5.89061e+01 -9.14226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44537e+04 -1.52017e+04 -1.25645e+05 3.13630e+04 -9.42817e+04 Temperature Pressure (bar) Constr. rmsd 3.00003e+02 1.05373e+01 2.04090e-04 DD step 30266499 load imb.: force 16.8% Step Time Lambda 30266500 605330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00527e+03 1.25052e+04 2.63000e+01 6.18211e+01 -9.14581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52339e+04 -1.53246e+04 -1.26418e+05 3.16284e+04 -9.47897e+04 Temperature Pressure (bar) Constr. rmsd 3.02541e+02 5.96537e+00 2.00253e-04 DD step 30266999 load imb.: force 18.0% Step Time Lambda 30267000 605340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93618e+03 1.22474e+04 2.89795e+01 4.84000e+01 -9.11522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47874e+04 -1.51695e+04 -1.25848e+05 3.15798e+04 -9.42683e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 3.85535e+01 2.10532e-04 DD step 30267499 load imb.: force 22.2% Step Time Lambda 30267500 605350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99407e+03 1.20273e+04 1.78500e+01 7.04339e+01 -9.16601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41210e+04 -1.49831e+04 -1.25655e+05 3.14688e+04 -9.41857e+04 Temperature Pressure (bar) Constr. rmsd 3.01015e+02 -4.69752e+01 1.95115e-04 DD step 30267999 load imb.: force 18.0% Step Time Lambda 30268000 605360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07496e+03 1.20676e+04 3.07370e+01 4.89422e+01 -9.13000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45749e+04 -1.52167e+04 -1.25869e+05 3.10120e+04 -9.48573e+04 Temperature Pressure (bar) Constr. rmsd 2.96645e+02 8.12364e+01 1.95042e-04 DD step 30268499 load imb.: force 21.3% Step Time Lambda 30268500 605370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98209e+03 1.22263e+04 2.77159e+01 4.16760e+01 -9.12273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44750e+04 -1.52418e+04 -1.25666e+05 3.11753e+04 -9.44911e+04 Temperature Pressure (bar) Constr. rmsd 2.98207e+02 -5.81131e+00 1.95980e-04 DD step 30268999 load imb.: force 17.4% Step Time Lambda 30269000 605380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29869e+03 1.19621e+04 2.15651e+01 4.75997e+01 -9.10696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38849e+04 -1.50769e+04 -1.24701e+05 3.12900e+04 -9.34114e+04 Temperature Pressure (bar) Constr. rmsd 2.99304e+02 1.48700e+01 1.96433e-04 DD step 30269499 load imb.: force 19.6% Step Time Lambda 30269500 605390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11982e+03 1.21588e+04 3.76808e+01 7.77683e+01 -9.12883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50455e+04 -1.52135e+04 -1.26153e+05 3.15712e+04 -9.45819e+04 Temperature Pressure (bar) Constr. rmsd 3.01994e+02 2.16959e+01 2.04025e-04 DD step 30269999 load imb.: force 21.0% Step Time Lambda 30270000 605400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02790e+03 1.21929e+04 3.73362e+01 7.62524e+01 -9.07590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49073e+04 -1.51107e+04 -1.25443e+05 3.12679e+04 -9.41746e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 3.18701e+01 1.96461e-04 DD step 30270499 load imb.: force 18.6% Step Time Lambda 30270500 605410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14330e+03 1.20616e+04 3.37852e+01 5.54537e+01 -9.14958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41131e+04 -1.52631e+04 -1.25578e+05 3.15267e+04 -9.40513e+04 Temperature Pressure (bar) Constr. rmsd 3.01568e+02 -7.40112e+01 1.91081e-04 DD step 30270999 load imb.: force 19.4% Step Time Lambda 30271000 605420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08832e+03 1.22823e+04 3.80636e+01 5.94373e+01 -9.10606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48415e+04 -1.53276e+04 -1.25762e+05 3.10499e+04 -9.47118e+04 Temperature Pressure (bar) Constr. rmsd 2.97007e+02 8.26913e+01 1.87820e-04 DD step 30271499 load imb.: force 18.3% Step Time Lambda 30271500 605430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07878e+03 1.23509e+04 2.96855e+01 7.08536e+01 -9.12818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46629e+04 -1.52634e+04 -1.25678e+05 3.14398e+04 -9.42381e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 -2.01447e+01 1.97684e-04 DD step 30271999 load imb.: force 16.7% Step Time Lambda 30272000 605440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03064e+03 1.23429e+04 3.60454e+01 6.15444e+01 -9.12049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45587e+04 -1.53660e+04 -1.25658e+05 3.17914e+04 -9.38670e+04 Temperature Pressure (bar) Constr. rmsd 3.04100e+02 -2.24425e+01 2.02150e-04 DD step 30272499 load imb.: force 18.5% Step Time Lambda 30272500 605450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07119e+03 1.23488e+04 2.83039e+01 7.65676e+01 -9.10636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47973e+04 -1.52732e+04 -1.25609e+05 3.17037e+04 -9.39056e+04 Temperature Pressure (bar) Constr. rmsd 3.03261e+02 1.47899e+01 2.04831e-04 DD step 30272999 load imb.: force 18.4% Step Time Lambda 30273000 605460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06526e+03 1.22768e+04 2.62127e+01 6.04211e+01 -9.15112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43198e+04 -1.53909e+04 -1.25793e+05 3.14550e+04 -9.43381e+04 Temperature Pressure (bar) Constr. rmsd 3.00882e+02 -6.37347e+01 1.92406e-04 DD step 30273499 load imb.: force 21.2% Step Time Lambda 30273500 605470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04698e+03 1.22782e+04 1.75578e+01 8.30908e+01 -9.12223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48702e+04 -1.53280e+04 -1.25995e+05 3.14836e+04 -9.45110e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 -2.58810e+01 2.03819e-04 DD step 30273999 load imb.: force 20.3% Step Time Lambda 30274000 605480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98543e+03 1.22462e+04 2.92949e+01 7.11983e+01 -9.11539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53004e+04 -1.53299e+04 -1.26452e+05 3.11681e+04 -9.52839e+04 Temperature Pressure (bar) Constr. rmsd 2.98138e+02 -5.99255e+00 1.91783e-04 DD step 30274499 load imb.: force 18.0% Step Time Lambda 30274500 605490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91074e+03 1.23419e+04 1.98448e+01 6.02162e+01 -9.13637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51221e+04 -1.51698e+04 -1.26323e+05 3.18852e+04 -9.44376e+04 Temperature Pressure (bar) Constr. rmsd 3.04998e+02 -7.16288e+00 2.06640e-04 DD step 30274999 load imb.: force 19.1% Step Time Lambda 30275000 605500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90060e+03 1.21988e+04 3.81595e+01 6.54365e+01 -9.04316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45975e+04 -1.51023e+04 -1.24928e+05 3.11866e+04 -9.37418e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 -1.19964e+01 1.86915e-04 DD step 30275499 load imb.: force 19.2% Step Time Lambda 30275500 605510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26581e+03 1.20483e+04 2.30378e+01 6.38372e+01 -9.13598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44999e+04 -1.51355e+04 -1.25594e+05 3.17654e+04 -9.38288e+04 Temperature Pressure (bar) Constr. rmsd 3.03852e+02 1.31694e+01 1.95790e-04 DD step 30275999 load imb.: force 17.2% Step Time Lambda 30276000 605520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04810e+03 1.20877e+04 1.94759e+01 6.39428e+01 -9.13340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40881e+04 -1.52060e+04 -1.25409e+05 3.17180e+04 -9.36909e+04 Temperature Pressure (bar) Constr. rmsd 3.03398e+02 3.85900e+01 1.90012e-04 DD step 30276499 load imb.: force 19.3% Step Time Lambda 30276500 605530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00774e+03 1.21073e+04 4.00531e+01 6.63251e+01 -9.15756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43317e+04 -1.51744e+04 -1.25860e+05 3.15085e+04 -9.43519e+04 Temperature Pressure (bar) Constr. rmsd 3.01394e+02 -6.44063e-01 1.89619e-04 DD step 30276999 load imb.: force 19.1% Step Time Lambda 30277000 605540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05772e+03 1.25760e+04 2.45789e+01 8.05002e+01 -9.08382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52874e+04 -1.54107e+04 -1.25797e+05 3.13039e+04 -9.44935e+04 Temperature Pressure (bar) Constr. rmsd 2.99438e+02 7.57545e+01 1.84032e-04 DD step 30277499 load imb.: force 19.1% Step Time Lambda 30277500 605550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86183e+03 1.24475e+04 2.13853e+01 6.80101e+01 -9.12059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50638e+04 -1.52194e+04 -1.26090e+05 3.15126e+04 -9.45779e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 -2.58770e+00 1.89256e-04 DD step 30277999 load imb.: force 17.3% Step Time Lambda 30278000 605560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01696e+03 1.21234e+04 2.36588e+01 5.42247e+01 -9.12361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48992e+04 -1.52078e+04 -1.26125e+05 3.13984e+04 -9.47264e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -1.13848e+02 1.98038e-04 DD step 30278499 load imb.: force 19.1% Step Time Lambda 30278500 605570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88570e+03 1.20544e+04 3.57327e+01 6.97887e+01 -9.16244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45424e+04 -1.52644e+04 -1.26386e+05 3.10460e+04 -9.53395e+04 Temperature Pressure (bar) Constr. rmsd 2.96970e+02 -2.34488e+01 1.93137e-04 DD step 30278999 load imb.: force 20.1% Step Time Lambda 30279000 605580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02200e+03 1.23838e+04 2.77671e+01 6.31157e+01 -9.10315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48614e+04 -1.52636e+04 -1.25660e+05 3.15060e+04 -9.41539e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -7.20827e+01 2.05092e-04 DD step 30279499 load imb.: force 19.9% Step Time Lambda 30279500 605590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08779e+03 1.23639e+04 3.12639e+01 5.25605e+01 -9.09089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53925e+04 -1.54140e+04 -1.26180e+05 3.13118e+04 -9.48680e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 6.02287e+01 1.84187e-04 DD step 30279999 load imb.: force 17.2% Step Time Lambda 30280000 605600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12004e+03 1.22583e+04 3.40371e+01 6.86432e+01 -9.09115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50322e+04 -1.53511e+04 -1.25814e+05 3.10608e+04 -9.47529e+04 Temperature Pressure (bar) Constr. rmsd 2.97112e+02 1.06489e+02 1.96872e-04 DD step 30280499 load imb.: force 18.0% Step Time Lambda 30280500 605610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05003e+03 1.20406e+04 2.71787e+01 6.73333e+01 -9.11404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41302e+04 -1.51965e+04 -1.25282e+05 3.12852e+04 -9.39968e+04 Temperature Pressure (bar) Constr. rmsd 2.99259e+02 -4.24693e+01 2.06532e-04 DD step 30280999 load imb.: force 18.3% Step Time Lambda 30281000 605620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26955e+03 1.20008e+04 2.68157e+01 7.60059e+01 -9.11212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46109e+04 -1.51984e+04 -1.25557e+05 3.16345e+04 -9.39229e+04 Temperature Pressure (bar) Constr. rmsd 3.02599e+02 5.14275e+01 1.88484e-04 DD step 30281499 load imb.: force 21.8% Step Time Lambda 30281500 605630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09070e+03 1.22282e+04 1.28349e+01 6.63782e+01 -9.01869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56378e+04 -1.53928e+04 -1.25819e+05 3.12811e+04 -9.45383e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 3.99318e+01 1.87865e-04 DD step 30281999 load imb.: force 17.9% Step Time Lambda 30282000 605640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02367e+03 1.21503e+04 1.86851e+01 5.49558e+01 -9.15270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44314e+04 -1.51896e+04 -1.25900e+05 3.12119e+04 -9.46884e+04 Temperature Pressure (bar) Constr. rmsd 2.98557e+02 3.74301e+01 2.09012e-04 DD step 30282499 load imb.: force 19.9% Step Time Lambda 30282500 605650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86479e+03 1.21203e+04 3.00419e+01 6.74459e+01 -9.07525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49650e+04 -1.51505e+04 -1.25785e+05 3.15698e+04 -9.42156e+04 Temperature Pressure (bar) Constr. rmsd 3.01981e+02 4.78320e+01 1.95677e-04 DD step 30282999 load imb.: force 22.3% Step Time Lambda 30283000 605660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00959e+03 1.24502e+04 2.04450e+01 7.00029e+01 -9.14281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45221e+04 -1.52843e+04 -1.25684e+05 3.15436e+04 -9.41407e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 -7.08599e+00 1.94956e-04 DD step 30283499 load imb.: force 18.3% Step Time Lambda 30283500 605670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05829e+03 1.23580e+04 3.99571e+01 5.76420e+01 -9.09226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48383e+04 -1.53819e+04 -1.25629e+05 3.09335e+04 -9.46955e+04 Temperature Pressure (bar) Constr. rmsd 2.95894e+02 3.19553e+01 2.04721e-04 DD step 30283999 load imb.: force 21.0% Step Time Lambda 30284000 605680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96607e+03 1.22024e+04 2.79877e+01 7.70555e+01 -9.18231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46503e+04 -1.52676e+04 -1.26467e+05 3.11202e+04 -9.53472e+04 Temperature Pressure (bar) Constr. rmsd 2.97680e+02 3.54461e+01 2.01786e-04 DD step 30284499 load imb.: force 18.6% Step Time Lambda 30284500 605690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02956e+03 1.20832e+04 2.10228e+01 6.96898e+01 -9.13498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43994e+04 -1.51859e+04 -1.25732e+05 3.12011e+04 -9.45306e+04 Temperature Pressure (bar) Constr. rmsd 2.98453e+02 1.69126e+02 2.04214e-04 DD step 30284999 load imb.: force 21.9% Step Time Lambda 30285000 605700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92827e+03 1.23567e+04 2.88806e+01 6.43990e+01 -9.10576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53771e+04 -1.53239e+04 -1.26380e+05 3.13270e+04 -9.50534e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 -3.31266e+01 2.06359e-04 DD step 30285499 load imb.: force 18.6% Step Time Lambda 30285500 605710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95318e+03 1.21712e+04 4.03616e+01 6.92603e+01 -9.16596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49107e+04 -1.51618e+04 -1.26498e+05 3.16461e+04 -9.48521e+04 Temperature Pressure (bar) Constr. rmsd 3.02710e+02 -1.15019e+01 1.96228e-04 DD step 30285999 load imb.: force 22.7% Step Time Lambda 30286000 605720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15626e+03 1.23358e+04 3.44569e+01 5.38150e+01 -9.14643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48182e+04 -1.52982e+04 -1.26000e+05 3.12826e+04 -9.47178e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 -6.43499e+01 2.02049e-04 DD step 30286499 load imb.: force 23.0% Step Time Lambda 30286500 605730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15718e+03 1.22354e+04 2.93962e+01 6.31931e+01 -9.12327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47902e+04 -1.51493e+04 -1.25687e+05 3.12636e+04 -9.44234e+04 Temperature Pressure (bar) Constr. rmsd 2.99052e+02 -5.95552e+01 1.97870e-04 DD step 30286999 load imb.: force 18.7% Step Time Lambda 30287000 605740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23265e+03 1.23124e+04 2.72076e+01 6.48831e+01 -9.18212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46342e+04 -1.54426e+04 -1.26261e+05 3.14685e+04 -9.47924e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 -5.29030e+00 1.99766e-04 DD step 30287499 load imb.: force 19.9% Step Time Lambda 30287500 605750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12926e+03 1.23257e+04 1.92083e+01 5.55102e+01 -9.07255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48253e+04 -1.52608e+04 -1.25282e+05 3.12203e+04 -9.40617e+04 Temperature Pressure (bar) Constr. rmsd 2.98637e+02 2.33314e+01 1.89392e-04 DD step 30287999 load imb.: force 19.2% Step Time Lambda 30288000 605760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08697e+03 1.24265e+04 2.12674e+01 6.77278e+01 -9.08498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51652e+04 -1.53707e+04 -1.25783e+05 3.14326e+04 -9.43507e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 3.74638e+01 2.01362e-04 DD step 30288499 load imb.: force 17.6% Step Time Lambda 30288500 605770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88942e+03 1.22403e+04 2.31505e+01 4.92265e+01 -9.15000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47955e+04 -1.51250e+04 -1.26218e+05 3.12782e+04 -9.49401e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 1.28816e+01 2.03099e-04 DD step 30288999 load imb.: force 18.0% Step Time Lambda 30289000 605780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00108e+03 1.21327e+04 1.76755e+01 7.60604e+01 -9.11538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41214e+04 -1.52614e+04 -1.25309e+05 3.16973e+04 -9.36118e+04 Temperature Pressure (bar) Constr. rmsd 3.03200e+02 3.89296e+01 2.04975e-04 DD step 30289499 load imb.: force 16.2% Step Time Lambda 30289500 605790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92891e+03 1.21900e+04 2.67560e+01 8.31971e+01 -9.09130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52755e+04 -1.53505e+04 -1.26310e+05 3.18511e+04 -9.44591e+04 Temperature Pressure (bar) Constr. rmsd 3.04671e+02 -2.60683e+01 1.94292e-04 DD step 30289999 load imb.: force 20.9% Step Time Lambda 30290000 605800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11739e+03 1.24089e+04 2.82577e+01 9.30554e+01 -9.06632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49139e+04 -1.54277e+04 -1.25357e+05 3.17917e+04 -9.35654e+04 Temperature Pressure (bar) Constr. rmsd 3.04103e+02 9.93555e+01 2.07908e-04 DD step 30290499 load imb.: force 21.1% Step Time Lambda 30290500 605810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25743e+03 1.24377e+04 2.66729e+01 4.50071e+01 -9.07780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49023e+04 -1.53612e+04 -1.25275e+05 3.13299e+04 -9.39449e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 -9.04306e+01 1.90863e-04 DD step 30290999 load imb.: force 18.3% Step Time Lambda 30291000 605820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99061e+03 1.21427e+04 3.24530e+01 6.14321e+01 -9.12417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46728e+04 -1.52496e+04 -1.25937e+05 3.10074e+04 -9.49295e+04 Temperature Pressure (bar) Constr. rmsd 2.96601e+02 1.64948e+01 1.95534e-04 DD step 30291499 load imb.: force 18.7% Step Time Lambda 30291500 605830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19654e+03 1.22420e+04 3.13047e+01 7.42621e+01 -9.10333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50695e+04 -1.52443e+04 -1.25803e+05 3.13445e+04 -9.44586e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 6.45072e+01 1.87879e-04 DD step 30291999 load imb.: force 17.7% Step Time Lambda 30292000 605840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15764e+03 1.22143e+04 3.37031e+01 7.09602e+01 -9.13092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50475e+04 -1.51160e+04 -1.25996e+05 3.18336e+04 -9.41625e+04 Temperature Pressure (bar) Constr. rmsd 3.04504e+02 -1.05425e+01 2.01428e-04 DD step 30292499 load imb.: force 19.5% Step Time Lambda 30292500 605850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05256e+03 1.21323e+04 3.48860e+01 6.08608e+01 -9.08916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45598e+04 -1.50615e+04 -1.25232e+05 3.14086e+04 -9.38238e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 9.32754e+01 1.98256e-04 DD step 30292999 load imb.: force 19.7% Step Time Lambda 30293000 605860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20684e+03 1.21104e+04 3.96928e+01 8.17327e+01 -9.14670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41519e+04 -1.52252e+04 -1.25405e+05 3.13990e+04 -9.40064e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 -1.53175e+01 1.93744e-04 DD step 30293499 load imb.: force 22.0% Step Time Lambda 30293500 605870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74513e+03 1.21784e+04 4.10818e+01 5.84608e+01 -9.13062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39177e+04 -1.49523e+04 -1.25153e+05 3.07632e+04 -9.43900e+04 Temperature Pressure (bar) Constr. rmsd 2.94265e+02 -1.71569e+02 1.92481e-04 DD step 30293999 load imb.: force 20.7% Step Time Lambda 30294000 605880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97393e+03 1.22630e+04 2.37564e+01 6.62008e+01 -9.10718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56511e+04 -1.53347e+04 -1.26731e+05 3.15455e+04 -9.51852e+04 Temperature Pressure (bar) Constr. rmsd 3.01748e+02 -3.46377e+01 2.07936e-04 DD step 30294499 load imb.: force 19.3% Step Time Lambda 30294500 605890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83436e+03 1.21975e+04 1.75035e+01 4.15405e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48294e+04 -1.51406e+04 -1.26246e+05 3.14805e+04 -9.47658e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 9.03921e+01 2.00916e-04 DD step 30294999 load imb.: force 20.7% Step Time Lambda 30295000 605900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98613e+03 1.20891e+04 4.03030e+01 5.66486e+01 -9.10688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43874e+04 -1.50755e+04 -1.25360e+05 3.19131e+04 -9.34464e+04 Temperature Pressure (bar) Constr. rmsd 3.05264e+02 -2.18668e+01 2.05374e-04 DD step 30295499 load imb.: force 16.2% Step Time Lambda 30295500 605910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94086e+03 1.23057e+04 2.93627e+01 5.09788e+01 -9.09142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44961e+04 -1.51883e+04 -1.25272e+05 3.06050e+04 -9.46667e+04 Temperature Pressure (bar) Constr. rmsd 2.92752e+02 -5.59015e+01 1.89773e-04 DD step 30295999 load imb.: force 16.3% Step Time Lambda 30296000 605920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97731e+03 1.20586e+04 4.04412e+01 4.04047e+01 -9.11018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45813e+04 -1.52520e+04 -1.25818e+05 3.09379e+04 -9.48804e+04 Temperature Pressure (bar) Constr. rmsd 2.95936e+02 -7.84130e+01 2.00722e-04 DD step 30296499 load imb.: force 18.9% Step Time Lambda 30296500 605930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03877e+03 1.23175e+04 2.17544e+01 6.52205e+01 -9.10598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44980e+04 -1.52552e+04 -1.25370e+05 3.14963e+04 -9.38735e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 2.11296e+01 1.99947e-04 DD step 30296999 load imb.: force 20.1% Step Time Lambda 30297000 605940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86136e+03 1.21981e+04 3.33503e+01 7.34229e+01 -9.14593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40874e+04 -1.50662e+04 -1.25447e+05 3.12817e+04 -9.41650e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 -7.80321e+01 1.87018e-04 DD step 30297499 load imb.: force 23.3% Step Time Lambda 30297500 605950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07386e+03 1.22900e+04 3.08502e+01 6.27760e+01 -9.10802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44016e+04 -1.52824e+04 -1.25307e+05 3.12756e+04 -9.40312e+04 Temperature Pressure (bar) Constr. rmsd 2.99166e+02 -2.71662e+01 1.97618e-04 DD step 30297999 load imb.: force 19.6% Step Time Lambda 30298000 605960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28733e+03 1.22270e+04 3.34603e+01 6.62885e+01 -9.06368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48761e+04 -1.52600e+04 -1.25159e+05 3.17283e+04 -9.34305e+04 Temperature Pressure (bar) Constr. rmsd 3.03497e+02 -3.89114e+01 1.95187e-04 DD step 30298499 load imb.: force 20.6% Step Time Lambda 30298500 605970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13497e+03 1.22612e+04 2.76586e+01 5.00594e+01 -9.09516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47824e+04 -1.53727e+04 -1.25633e+05 3.13950e+04 -9.42378e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 5.73215e+01 1.95955e-04 DD step 30298999 load imb.: force 21.9% Step Time Lambda 30299000 605980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99950e+03 1.22054e+04 4.59852e+01 7.77430e+01 -9.13870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40803e+04 -1.50888e+04 -1.25228e+05 3.13165e+04 -9.39110e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 -1.28007e+01 1.95741e-04 DD step 30299499 load imb.: force 23.4% Step Time Lambda 30299500 605990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32539e+03 1.22410e+04 4.89504e+01 7.66952e+01 -9.11531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46299e+04 -1.53502e+04 -1.25441e+05 3.16176e+04 -9.38235e+04 Temperature Pressure (bar) Constr. rmsd 3.02438e+02 6.56205e+01 1.97983e-04 DD step 30299999 load imb.: force 26.7% Step Time Lambda 30300000 606000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20054e+03 1.21094e+04 3.18850e+01 6.32895e+01 -9.16653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43667e+04 -1.53521e+04 -1.25979e+05 3.15417e+04 -9.44372e+04 Temperature Pressure (bar) Constr. rmsd 3.01712e+02 -4.92242e+00 1.88774e-04 DD step 30300499 load imb.: force 20.1% Step Time Lambda 30300500 606010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07070e+03 1.22150e+04 4.42814e+01 5.65790e+01 -9.11077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49360e+04 -1.54791e+04 -1.26136e+05 3.14055e+04 -9.47307e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 -1.10287e+02 1.95247e-04 DD step 30300999 load imb.: force 19.8% Step Time Lambda 30301000 606020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91944e+03 1.25467e+04 3.97632e+01 6.53955e+01 -9.13314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54328e+04 -1.52387e+04 -1.26432e+05 3.14302e+04 -9.50014e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 -8.76475e+00 1.92361e-04 DD step 30301499 load imb.: force 18.5% Step Time Lambda 30301500 606030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12048e+03 1.22664e+04 4.76464e+01 6.12077e+01 -9.09564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51161e+04 -1.53118e+04 -1.25889e+05 3.15856e+04 -9.43029e+04 Temperature Pressure (bar) Constr. rmsd 3.02132e+02 -3.28646e+01 2.09812e-04 DD step 30301999 load imb.: force 21.8% Step Time Lambda 30302000 606040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99708e+03 1.23503e+04 3.81685e+01 5.80465e+01 -9.08920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46323e+04 -1.52469e+04 -1.25328e+05 3.12304e+04 -9.40971e+04 Temperature Pressure (bar) Constr. rmsd 2.98734e+02 -3.73900e+01 1.95999e-04 DD step 30302499 load imb.: force 24.7% Step Time Lambda 30302500 606050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05157e+03 1.20350e+04 3.70456e+01 4.31082e+01 -9.15403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41401e+04 -1.50893e+04 -1.25603e+05 3.16812e+04 -9.39218e+04 Temperature Pressure (bar) Constr. rmsd 3.03046e+02 7.82900e+01 1.94639e-04 DD step 30302999 load imb.: force 19.4% Step Time Lambda 30303000 606060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09984e+03 1.21790e+04 2.61284e+01 5.51115e+01 -9.14703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47989e+04 -1.53016e+04 -1.26211e+05 3.06786e+04 -9.55320e+04 Temperature Pressure (bar) Constr. rmsd 2.93456e+02 -2.30985e+01 1.87259e-04 DD step 30303499 load imb.: force 20.0% Step Time Lambda 30303500 606070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12891e+03 1.21663e+04 4.20775e+01 5.08767e+01 -9.10517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50259e+04 -1.52932e+04 -1.25983e+05 3.12298e+04 -9.47529e+04 Temperature Pressure (bar) Constr. rmsd 2.98728e+02 1.95873e+01 1.89606e-04 DD step 30303999 load imb.: force 20.0% Step Time Lambda 30304000 606080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94800e+03 1.20061e+04 3.55208e+01 9.51186e+01 -9.11972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38868e+04 -1.50247e+04 -1.25024e+05 3.10640e+04 -9.39599e+04 Temperature Pressure (bar) Constr. rmsd 2.97142e+02 1.16966e+01 1.95996e-04 DD step 30304499 load imb.: force 23.7% Step Time Lambda 30304500 606090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13542e+03 1.21959e+04 3.51269e+01 6.94179e+01 -9.07634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43702e+04 -1.52550e+04 -1.24953e+05 3.12763e+04 -9.36765e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 -3.49115e+01 1.99848e-04 DD step 30304999 load imb.: force 17.9% Step Time Lambda 30305000 606100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12761e+03 1.23283e+04 4.01388e+01 3.92067e+01 -9.07524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52230e+04 -1.53124e+04 -1.25753e+05 3.15220e+04 -9.42305e+04 Temperature Pressure (bar) Constr. rmsd 3.01523e+02 6.57922e+01 1.98785e-04 DD step 30305499 load imb.: force 23.2% Step Time Lambda 30305500 606110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12721e+03 1.21342e+04 2.93824e+01 4.90005e+01 -9.10232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45110e+04 -1.51595e+04 -1.25354e+05 3.13611e+04 -9.39928e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 5.76514e+01 1.95099e-04 DD step 30305999 load imb.: force 21.2% Step Time Lambda 30306000 606120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20956e+03 1.21195e+04 3.30623e+01 6.28824e+01 -9.07042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46586e+04 -1.52022e+04 -1.25140e+05 3.13688e+04 -9.37712e+04 Temperature Pressure (bar) Constr. rmsd 3.00058e+02 1.15539e+01 2.00017e-04 DD step 30306499 load imb.: force 20.9% Step Time Lambda 30306500 606130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17562e+03 1.21969e+04 1.79245e+01 6.55694e+01 -9.09812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43557e+04 -1.52253e+04 -1.25106e+05 3.12734e+04 -9.38328e+04 Temperature Pressure (bar) Constr. rmsd 2.99145e+02 2.65317e+01 1.92761e-04 DD step 30306999 load imb.: force 19.1% Step Time Lambda 30307000 606140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12043e+03 1.22502e+04 2.21225e+01 7.31801e+01 -9.10707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43618e+04 -1.50950e+04 -1.25062e+05 3.10792e+04 -9.39824e+04 Temperature Pressure (bar) Constr. rmsd 2.97288e+02 -9.27286e+01 1.84951e-04 DD step 30307499 load imb.: force 19.5% Step Time Lambda 30307500 606150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98739e+03 1.24774e+04 2.31459e+01 8.57150e+01 -9.06441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50683e+04 -1.53475e+04 -1.25486e+05 3.10395e+04 -9.44467e+04 Temperature Pressure (bar) Constr. rmsd 2.96908e+02 5.07301e+00 1.82673e-04 DD step 30307999 load imb.: force 19.0% Step Time Lambda 30308000 606160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12998e+03 1.22462e+04 3.87413e+01 5.10469e+01 -9.08305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48553e+04 -1.53906e+04 -1.25610e+05 3.20548e+04 -9.35556e+04 Temperature Pressure (bar) Constr. rmsd 3.06620e+02 1.13880e+00 1.96661e-04 DD step 30308499 load imb.: force 20.1% Step Time Lambda 30308500 606170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19367e+03 1.24541e+04 2.83321e+01 4.80251e+01 -9.14936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47339e+04 -1.51634e+04 -1.25667e+05 3.12241e+04 -9.44428e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 -7.78937e+01 1.82992e-04 DD step 30308999 load imb.: force 20.5% Step Time Lambda 30309000 606180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04735e+03 1.22993e+04 3.21114e+01 6.41422e+01 -9.11188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50985e+04 -1.53240e+04 -1.26098e+05 3.11645e+04 -9.49338e+04 Temperature Pressure (bar) Constr. rmsd 2.98104e+02 9.36771e+00 1.91836e-04 DD step 30309499 load imb.: force 19.8% Step Time Lambda 30309500 606190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10128e+03 1.22393e+04 3.43816e+01 7.59117e+01 -9.12026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40425e+04 -1.51943e+04 -1.24988e+05 3.10325e+04 -9.39559e+04 Temperature Pressure (bar) Constr. rmsd 2.96841e+02 -4.72744e+01 2.01210e-04 DD step 30309999 load imb.: force 18.2% Step Time Lambda 30310000 606200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98082e+03 1.22701e+04 3.75508e+01 6.99359e+01 -9.04310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50177e+04 -1.53140e+04 -1.25404e+05 3.10915e+04 -9.43127e+04 Temperature Pressure (bar) Constr. rmsd 2.97406e+02 5.94758e+01 1.94375e-04 DD step 30310499 load imb.: force 19.1% Step Time Lambda 30310500 606210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06071e+03 1.22439e+04 4.32745e+01 5.78371e+01 -9.10424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50435e+04 -1.52452e+04 -1.25925e+05 3.13010e+04 -9.46244e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 6.08230e+01 1.88714e-04 DD step 30310999 load imb.: force 21.1% Step Time Lambda 30311000 606220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15013e+03 1.20208e+04 2.73193e+01 7.55740e+01 -9.05718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46601e+04 -1.51878e+04 -1.25146e+05 3.08765e+04 -9.42694e+04 Temperature Pressure (bar) Constr. rmsd 2.95348e+02 -5.30095e+01 1.91541e-04 DD step 30311499 load imb.: force 18.6% Step Time Lambda 30311500 606230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07389e+03 1.25398e+04 2.61115e+01 6.51162e+01 -9.07776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49962e+04 -1.53764e+04 -1.25445e+05 3.15723e+04 -9.38729e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 -3.22821e+01 1.94926e-04 DD step 30311999 load imb.: force 20.3% Step Time Lambda 30312000 606240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03825e+03 1.22221e+04 2.15042e+01 5.66773e+01 -9.10952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48439e+04 -1.52665e+04 -1.25867e+05 3.18532e+04 -9.40140e+04 Temperature Pressure (bar) Constr. rmsd 3.04691e+02 -4.23657e+01 2.00446e-04 DD step 30312499 load imb.: force 20.1% Step Time Lambda 30312500 606250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98342e+03 1.23905e+04 3.47156e+01 5.46435e+01 -9.10511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44897e+04 -1.53114e+04 -1.25389e+05 3.15377e+04 -9.38511e+04 Temperature Pressure (bar) Constr. rmsd 3.01674e+02 9.32572e+00 2.07852e-04 DD step 30312999 load imb.: force 23.7% Step Time Lambda 30313000 606260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97119e+03 1.22098e+04 2.68592e+01 7.25865e+01 -9.08683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49410e+04 -1.51791e+04 -1.25708e+05 3.14467e+04 -9.42612e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 5.68349e+01 2.05499e-04 DD step 30313499 load imb.: force 17.9% Step Time Lambda 30313500 606270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97726e+03 1.20555e+04 1.96916e+01 6.57412e+01 -9.15648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41118e+04 -1.50850e+04 -1.25643e+05 3.17458e+04 -9.38977e+04 Temperature Pressure (bar) Constr. rmsd 3.03664e+02 -1.01979e+02 2.01100e-04 DD step 30313999 load imb.: force 18.9% Step Time Lambda 30314000 606280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16684e+03 1.20978e+04 2.61624e+01 5.29072e+01 -9.14239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41245e+04 -1.51647e+04 -1.25369e+05 3.17001e+04 -9.36692e+04 Temperature Pressure (bar) Constr. rmsd 3.03227e+02 -5.43437e+01 1.99881e-04 DD step 30314499 load imb.: force 23.6% Step Time Lambda 30314500 606290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05206e+03 1.23484e+04 3.93481e+01 5.16410e+01 -9.10004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55575e+04 -1.54413e+04 -1.26508e+05 3.12213e+04 -9.52865e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 7.62270e+01 1.98306e-04 DD step 30314999 load imb.: force 22.1% Step Time Lambda 30315000 606300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99944e+03 1.24148e+04 4.47293e+01 7.24993e+01 -9.09831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53116e+04 -1.54317e+04 -1.26195e+05 3.11797e+04 -9.50152e+04 Temperature Pressure (bar) Constr. rmsd 2.98249e+02 -4.95850e+01 1.92356e-04 DD step 30315499 load imb.: force 18.8% Step Time Lambda 30315500 606310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02151e+03 1.21737e+04 3.69405e+01 6.42039e+01 -9.09267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48758e+04 -1.52864e+04 -1.25793e+05 3.11238e+04 -9.46687e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 2.36117e+01 1.96705e-04 DD step 30315999 load imb.: force 18.3% Step Time Lambda 30316000 606320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21117e+03 1.22171e+04 3.44059e+01 5.45722e+01 -9.09431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52695e+04 -1.54341e+04 -1.26129e+05 3.12148e+04 -9.49146e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 6.72713e+01 1.88362e-04 DD step 30316499 load imb.: force 23.1% Step Time Lambda 30316500 606330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83524e+03 1.23928e+04 2.69493e+01 4.71576e+01 -9.11112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51631e+04 -1.53349e+04 -1.26307e+05 3.15872e+04 -9.47199e+04 Temperature Pressure (bar) Constr. rmsd 3.02147e+02 4.79586e+01 2.08198e-04 DD step 30316999 load imb.: force 18.8% Step Time Lambda 30317000 606340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21349e+03 1.19607e+04 2.18685e+01 5.89089e+01 -9.09921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39229e+04 -1.52299e+04 -1.24890e+05 3.10950e+04 -9.37950e+04 Temperature Pressure (bar) Constr. rmsd 2.97439e+02 -3.12287e+01 1.98679e-04 DD step 30317499 load imb.: force 19.4% Step Time Lambda 30317500 606350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18358e+03 1.21914e+04 3.68579e+01 9.20512e+01 -9.11211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46805e+04 -1.53462e+04 -1.25644e+05 3.15003e+04 -9.41436e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 -3.41877e+01 1.97627e-04 DD step 30317999 load imb.: force 17.6% Step Time Lambda 30318000 606360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21177e+03 1.23977e+04 2.56263e+01 3.98431e+01 -9.09107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52764e+04 -1.54864e+04 -1.25999e+05 3.14797e+04 -9.45189e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 9.30412e+01 2.22855e-04 DD step 30318499 load imb.: force 22.0% Step Time Lambda 30318500 606370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16441e+03 1.23081e+04 3.11643e+01 4.94750e+01 -9.10842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44993e+04 -1.53308e+04 -1.25361e+05 3.17948e+04 -9.35664e+04 Temperature Pressure (bar) Constr. rmsd 3.04133e+02 1.18576e+01 1.96381e-04 DD step 30318999 load imb.: force 19.6% Step Time Lambda 30319000 606380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18118e+03 1.21232e+04 3.70598e+01 6.05790e+01 -9.12206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46983e+04 -1.52578e+04 -1.25775e+05 3.07905e+04 -9.49843e+04 Temperature Pressure (bar) Constr. rmsd 2.94527e+02 1.13987e+01 1.94489e-04 DD step 30319499 load imb.: force 17.9% Step Time Lambda 30319500 606390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11088e+03 1.24613e+04 3.64831e+01 5.87906e+01 -9.09066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47675e+04 -1.54324e+04 -1.25439e+05 3.11404e+04 -9.42987e+04 Temperature Pressure (bar) Constr. rmsd 2.97873e+02 -1.20240e+02 1.94269e-04 DD step 30319999 load imb.: force 19.8% Step Time Lambda 30320000 606400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16523e+03 1.23729e+04 3.62643e+01 5.02704e+01 -9.11668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48172e+04 -1.52767e+04 -1.25636e+05 3.16205e+04 -9.40155e+04 Temperature Pressure (bar) Constr. rmsd 3.02465e+02 3.48499e+01 1.87695e-04 DD step 30320499 load imb.: force 18.0% Step Time Lambda 30320500 606410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97582e+03 1.22651e+04 2.92829e+01 5.79739e+01 -9.15175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44458e+04 -1.52404e+04 -1.25876e+05 3.12340e+04 -9.46415e+04 Temperature Pressure (bar) Constr. rmsd 2.98769e+02 -2.52363e+01 1.89386e-04 DD step 30320999 load imb.: force 17.3% Step Time Lambda 30321000 606420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12139e+03 1.24294e+04 3.61577e+01 6.31785e+01 -9.08015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52977e+04 -1.53062e+04 -1.25755e+05 3.16652e+04 -9.40901e+04 Temperature Pressure (bar) Constr. rmsd 3.02893e+02 4.26290e+01 1.98488e-04 DD step 30321499 load imb.: force 19.5% Step Time Lambda 30321500 606430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19204e+03 1.22846e+04 3.04491e+01 6.13775e+01 -9.08641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48407e+04 -1.53976e+04 -1.25534e+05 3.18322e+04 -9.37018e+04 Temperature Pressure (bar) Constr. rmsd 3.04490e+02 9.27669e+01 1.94955e-04 DD step 30321999 load imb.: force 18.0% Step Time Lambda 30322000 606440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34871e+03 1.24087e+04 2.20277e+01 6.25566e+01 -9.12887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48939e+04 -1.54222e+04 -1.25763e+05 3.12160e+04 -9.45469e+04 Temperature Pressure (bar) Constr. rmsd 2.98596e+02 -7.14334e+00 2.05275e-04 DD step 30322499 load imb.: force 19.6% Step Time Lambda 30322500 606450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41033e+03 1.21946e+04 2.46253e+01 6.48942e+01 -9.12948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48167e+04 -1.53548e+04 -1.25772e+05 3.16534e+04 -9.41185e+04 Temperature Pressure (bar) Constr. rmsd 3.02780e+02 -1.33186e+02 1.98176e-04 DD step 30322999 load imb.: force 19.0% Step Time Lambda 30323000 606460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24732e+03 1.21397e+04 3.53665e+01 5.45903e+01 -9.17340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44057e+04 -1.53261e+04 -1.25989e+05 3.10786e+04 -9.49102e+04 Temperature Pressure (bar) Constr. rmsd 2.97282e+02 4.96781e+01 1.93399e-04 DD step 30323499 load imb.: force 17.2% Step Time Lambda 30323500 606470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05974e+03 1.22890e+04 3.55798e+01 5.64051e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54866e+04 -1.53642e+04 -1.26641e+05 3.09908e+04 -9.56498e+04 Temperature Pressure (bar) Constr. rmsd 2.96442e+02 5.28254e+01 1.96322e-04 DD step 30323999 load imb.: force 18.1% Step Time Lambda 30324000 606480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01026e+03 1.21945e+04 3.04290e+01 8.06172e+01 -9.10792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49463e+04 -1.51550e+04 -1.25865e+05 3.12032e+04 -9.46615e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 8.83521e+01 1.89335e-04 DD step 30324499 load imb.: force 18.9% Step Time Lambda 30324500 606490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95357e+03 1.22572e+04 2.85065e+01 5.73417e+01 -9.12543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46396e+04 -1.51292e+04 -1.25727e+05 3.13818e+04 -9.43447e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 4.72161e+01 1.94251e-04 DD step 30324999 load imb.: force 22.2% Step Time Lambda 30325000 606500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03759e+03 1.22161e+04 3.54413e+01 5.32773e+01 -9.12006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49937e+04 -1.52460e+04 -1.26098e+05 3.16605e+04 -9.44373e+04 Temperature Pressure (bar) Constr. rmsd 3.02848e+02 2.53265e+01 1.84829e-04 DD step 30325499 load imb.: force 18.5% Step Time Lambda 30325500 606510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05057e+03 1.23017e+04 2.55379e+01 6.23962e+01 -9.07945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48155e+04 -1.52616e+04 -1.25431e+05 3.10272e+04 -9.44042e+04 Temperature Pressure (bar) Constr. rmsd 2.96790e+02 -3.95742e+00 2.01156e-04 DD step 30325999 load imb.: force 17.1% Step Time Lambda 30326000 606520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13439e+03 1.21946e+04 2.73624e+01 8.00722e+01 -9.10118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42897e+04 -1.52646e+04 -1.25130e+05 3.14301e+04 -9.36995e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 1.69364e+01 2.00820e-04 DD step 30326499 load imb.: force 18.6% Step Time Lambda 30326500 606530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23948e+03 1.21098e+04 2.92522e+01 6.04637e+01 -9.09304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49163e+04 -1.52098e+04 -1.25617e+05 3.16225e+04 -9.39950e+04 Temperature Pressure (bar) Constr. rmsd 3.02484e+02 9.91040e+01 2.01834e-04 DD step 30326999 load imb.: force 18.7% Step Time Lambda 30327000 606540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13200e+03 1.19421e+04 2.78246e+01 8.67522e+01 -9.11957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44395e+04 -1.51482e+04 -1.25595e+05 3.17287e+04 -9.38660e+04 Temperature Pressure (bar) Constr. rmsd 3.03501e+02 -5.56805e+01 1.90437e-04 DD step 30327499 load imb.: force 17.9% Step Time Lambda 30327500 606550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87143e+03 1.24533e+04 3.87892e+01 3.78558e+01 -9.12009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47542e+04 -1.52748e+04 -1.25829e+05 3.10703e+04 -9.47582e+04 Temperature Pressure (bar) Constr. rmsd 2.97203e+02 -3.07257e+01 2.04425e-04 DD step 30327999 load imb.: force 19.1% Step Time Lambda 30328000 606560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06907e+03 1.22928e+04 3.77103e+01 4.49456e+01 -9.15296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47407e+04 -1.52562e+04 -1.26082e+05 3.12395e+04 -9.48425e+04 Temperature Pressure (bar) Constr. rmsd 2.98821e+02 2.37430e+01 2.04914e-04 DD step 30328499 load imb.: force 23.4% Step Time Lambda 30328500 606570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01442e+03 1.21000e+04 1.93963e+01 7.11688e+01 -9.09301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42042e+04 -1.51455e+04 -1.25075e+05 3.11780e+04 -9.38970e+04 Temperature Pressure (bar) Constr. rmsd 2.98232e+02 -4.67568e+01 1.86727e-04 DD step 30328999 load imb.: force 17.7% Step Time Lambda 30329000 606580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96583e+03 1.21919e+04 2.10917e+01 6.53765e+01 -9.13592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38526e+04 -1.51607e+04 -1.25128e+05 3.12023e+04 -9.39259e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 5.57921e+01 1.97067e-04 DD step 30329499 load imb.: force 20.4% Step Time Lambda 30329500 606590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02950e+03 1.21331e+04 2.11233e+01 9.16514e+01 -9.10226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48306e+04 -1.52367e+04 -1.25815e+05 3.16328e+04 -9.41818e+04 Temperature Pressure (bar) Constr. rmsd 3.02583e+02 -3.02767e+01 2.05030e-04 DD step 30329999 load imb.: force 18.0% Step Time Lambda 30330000 606600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06546e+03 1.21686e+04 2.11316e+01 7.90034e+01 -9.10608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42433e+04 -1.51919e+04 -1.25162e+05 3.14087e+04 -9.37530e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 2.73916e+01 1.93618e-04 DD step 30330499 load imb.: force 19.3% Step Time Lambda 30330500 606610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89790e+03 1.23922e+04 2.98553e+01 5.07770e+01 -9.09905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48561e+04 -1.51920e+04 -1.25668e+05 3.14590e+04 -9.42088e+04 Temperature Pressure (bar) Constr. rmsd 3.00921e+02 4.82152e+01 1.95965e-04 DD step 30330999 load imb.: force 20.0% Step Time Lambda 30331000 606620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02339e+03 1.22130e+04 2.32489e+01 7.54801e+01 -9.11211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47286e+04 -1.52633e+04 -1.25778e+05 3.15176e+04 -9.42603e+04 Temperature Pressure (bar) Constr. rmsd 3.01481e+02 5.52426e+01 2.02538e-04 DD step 30331499 load imb.: force 21.1% Step Time Lambda 30331500 606630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10566e+03 1.22644e+04 4.69130e+01 6.34905e+01 -9.10154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43143e+04 -1.52993e+04 -1.25149e+05 3.13730e+04 -9.37756e+04 Temperature Pressure (bar) Constr. rmsd 3.00098e+02 8.11909e+00 1.93341e-04 DD step 30331999 load imb.: force 19.3% Step Time Lambda 30332000 606640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97432e+03 1.21631e+04 2.28701e+01 6.13293e+01 -9.13372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47918e+04 -1.51224e+04 -1.26030e+05 3.14288e+04 -9.46010e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 -9.83539e+01 1.95384e-04 DD step 30332499 load imb.: force 19.9% Step Time Lambda 30332500 606650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16663e+03 1.21169e+04 3.01037e+01 7.15297e+01 -9.11180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38689e+04 -1.51899e+04 -1.24792e+05 3.16481e+04 -9.31436e+04 Temperature Pressure (bar) Constr. rmsd 3.02729e+02 2.65035e+01 2.06119e-04 DD step 30332999 load imb.: force 18.7% Step Time Lambda 30333000 606660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16577e+03 1.20772e+04 3.11101e+01 6.53962e+01 -9.13126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47781e+04 -1.53065e+04 -1.26058e+05 3.13259e+04 -9.47318e+04 Temperature Pressure (bar) Constr. rmsd 2.99648e+02 -2.93442e+00 1.93692e-04 DD step 30333499 load imb.: force 20.2% Step Time Lambda 30333500 606670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03066e+03 1.21155e+04 2.71732e+01 7.47763e+01 -9.16902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43426e+04 -1.51906e+04 -1.25975e+05 3.09949e+04 -9.49804e+04 Temperature Pressure (bar) Constr. rmsd 2.96481e+02 -1.27517e+00 2.01397e-04 DD step 30333999 load imb.: force 24.8% Step Time Lambda 30334000 606680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02039e+03 1.22852e+04 3.48864e+01 6.99949e+01 -9.10106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48906e+04 -1.52696e+04 -1.25760e+05 3.10160e+04 -9.47442e+04 Temperature Pressure (bar) Constr. rmsd 2.96683e+02 -4.18236e+01 1.84544e-04 DD step 30334499 load imb.: force 19.1% Step Time Lambda 30334500 606690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02259e+03 1.23891e+04 4.60750e+01 6.60479e+01 -9.09570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50544e+04 -1.52299e+04 -1.25717e+05 3.08774e+04 -9.48401e+04 Temperature Pressure (bar) Constr. rmsd 2.95357e+02 1.62530e+01 1.91553e-04 DD step 30334999 load imb.: force 17.7% Step Time Lambda 30335000 606700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15476e+03 1.22963e+04 2.69560e+01 7.75486e+01 -9.15029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53902e+04 -1.54636e+04 -1.26801e+05 3.15221e+04 -9.52791e+04 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 5.10162e+00 1.95199e-04 DD step 30335499 load imb.: force 19.3% Step Time Lambda 30335500 606710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17584e+03 1.22066e+04 1.22030e+01 6.51858e+01 -9.09424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46879e+04 -1.54888e+04 -1.25659e+05 3.10854e+04 -9.45739e+04 Temperature Pressure (bar) Constr. rmsd 2.97347e+02 -5.45082e+01 1.86293e-04 DD step 30335999 load imb.: force 22.1% Step Time Lambda 30336000 606720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12049e+03 1.22051e+04 2.18285e+01 7.66205e+01 -9.13464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46897e+04 -1.52234e+04 -1.25836e+05 3.11721e+04 -9.46635e+04 Temperature Pressure (bar) Constr. rmsd 2.98176e+02 1.04904e+02 1.95424e-04 DD step 30336499 load imb.: force 17.6% Step Time Lambda 30336500 606730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15043e+03 1.22142e+04 2.93805e+01 6.32485e+01 -9.12816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46022e+04 -1.52749e+04 -1.25702e+05 3.14056e+04 -9.42959e+04 Temperature Pressure (bar) Constr. rmsd 3.00410e+02 -5.79984e+01 1.95946e-04 DD step 30336999 load imb.: force 20.7% Step Time Lambda 30337000 606740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13077e+03 1.23485e+04 2.53637e+01 6.24535e+01 -9.11368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46096e+04 -1.53675e+04 -1.25547e+05 3.14556e+04 -9.40912e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 -3.60849e+01 1.89734e-04 DD step 30337499 load imb.: force 17.8% Step Time Lambda 30337500 606750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00921e+03 1.24054e+04 3.81727e+01 5.00329e+01 -9.12370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46655e+04 -1.52998e+04 -1.25699e+05 3.14263e+04 -9.42732e+04 Temperature Pressure (bar) Constr. rmsd 3.00607e+02 -6.35996e+01 1.89632e-04 DD step 30337999 load imb.: force 21.6% Step Time Lambda 30338000 606760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03150e+03 1.24620e+04 4.33531e+01 5.19706e+01 -9.09969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54462e+04 -1.54135e+04 -1.26268e+05 3.19334e+04 -9.43343e+04 Temperature Pressure (bar) Constr. rmsd 3.05459e+02 -3.94101e+01 2.04256e-04 DD step 30338499 load imb.: force 20.3% Step Time Lambda 30338500 606770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00209e+03 1.24821e+04 5.41283e+01 5.68644e+01 -9.06123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53545e+04 -1.52936e+04 -1.25665e+05 3.10633e+04 -9.46019e+04 Temperature Pressure (bar) Constr. rmsd 2.97136e+02 1.02324e+02 1.93272e-04 DD step 30338999 load imb.: force 20.3% Step Time Lambda 30339000 606780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03869e+03 1.23587e+04 2.07485e+01 7.90288e+01 -9.13868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45970e+04 -1.51879e+04 -1.25675e+05 3.14777e+04 -9.41969e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 -6.43853e+01 1.86528e-04 DD step 30339499 load imb.: force 17.2% Step Time Lambda 30339500 606790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15155e+03 1.21218e+04 2.79929e+01 6.58710e+01 -9.04478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49342e+04 -1.51958e+04 -1.25211e+05 3.13822e+04 -9.38284e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 9.17440e+01 1.92193e-04 DD step 30339999 load imb.: force 19.8% Step Time Lambda 30340000 606800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07497e+03 1.23320e+04 5.18744e+01 8.60790e+01 -9.08581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44050e+04 -1.52664e+04 -1.24985e+05 3.21577e+04 -9.28268e+04 Temperature Pressure (bar) Constr. rmsd 3.07604e+02 1.64161e+01 2.05975e-04 DD step 30340499 load imb.: force 19.7% Step Time Lambda 30340500 606810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98515e+03 1.22536e+04 3.42519e+01 4.24541e+01 -9.12565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47812e+04 -1.53456e+04 -1.26068e+05 3.10918e+04 -9.49761e+04 Temperature Pressure (bar) Constr. rmsd 2.97409e+02 4.16043e+00 2.02788e-04 DD step 30340999 load imb.: force 18.0% Step Time Lambda 30341000 606820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92177e+03 1.21644e+04 2.75958e+01 9.31635e+01 -9.12613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51921e+04 -1.52183e+04 -1.26465e+05 3.17408e+04 -9.47238e+04 Temperature Pressure (bar) Constr. rmsd 3.03617e+02 3.02452e+00 2.02920e-04 DD step 30341499 load imb.: force 19.8% Step Time Lambda 30341500 606830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02948e+03 1.22831e+04 3.31721e+01 7.05728e+01 -9.03695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44457e+04 -1.51758e+04 -1.24575e+05 3.14244e+04 -9.31503e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 4.69595e+00 1.88136e-04 DD step 30341999 load imb.: force 20.2% Step Time Lambda 30342000 606840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17075e+03 1.21528e+04 3.56856e+01 5.02344e+01 -9.10939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48210e+04 -1.52355e+04 -1.25741e+05 3.16223e+04 -9.41187e+04 Temperature Pressure (bar) Constr. rmsd 3.02483e+02 2.22551e+01 2.06016e-04 DD step 30342499 load imb.: force 17.9% Step Time Lambda 30342500 606850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11277e+03 1.23183e+04 3.17859e+01 6.62398e+01 -9.08982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47240e+04 -1.51180e+04 -1.25211e+05 3.19042e+04 -9.33068e+04 Temperature Pressure (bar) Constr. rmsd 3.05179e+02 4.32952e+01 1.95144e-04 DD step 30342999 load imb.: force 19.9% Step Time Lambda 30343000 606860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96181e+03 1.23457e+04 2.59426e+01 5.63389e+01 -9.06425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50824e+04 -1.52517e+04 -1.25587e+05 3.13919e+04 -9.41949e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 5.12860e+01 2.01211e-04 DD step 30343499 load imb.: force 17.6% Step Time Lambda 30343500 606870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14816e+03 1.22684e+04 3.57125e+01 8.04947e+01 -9.11496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45189e+04 -1.53718e+04 -1.25508e+05 3.11030e+04 -9.44046e+04 Temperature Pressure (bar) Constr. rmsd 2.97515e+02 -1.11567e+01 1.93061e-04 DD step 30343999 load imb.: force 17.6% Step Time Lambda 30344000 606880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17424e+03 1.21420e+04 2.04104e+01 6.64546e+01 -9.10959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43040e+04 -1.51544e+04 -1.25151e+05 3.15287e+04 -9.36224e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 5.64894e+01 1.98749e-04 DD step 30344499 load imb.: force 21.1% Step Time Lambda 30344500 606890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03463e+03 1.23701e+04 2.39701e+01 4.97982e+01 -9.11451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51454e+04 -1.55287e+04 -1.26341e+05 3.15284e+04 -9.48123e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 7.37985e+01 1.87905e-04 DD step 30344999 load imb.: force 18.7% Step Time Lambda 30345000 606900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90866e+03 1.22351e+04 2.40681e+01 8.01457e+01 -9.07698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47705e+04 -1.53277e+04 -1.25620e+05 3.14725e+04 -9.41476e+04 Temperature Pressure (bar) Constr. rmsd 3.01050e+02 -2.37126e+01 1.95173e-04 DD step 30345499 load imb.: force 19.1% Step Time Lambda 30345500 606910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08177e+03 1.21974e+04 2.50832e+01 8.56228e+01 -9.12304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43959e+04 -1.52801e+04 -1.25517e+05 3.14737e+04 -9.40428e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 6.18360e+01 1.85145e-04 DD step 30345999 load imb.: force 20.2% Step Time Lambda 30346000 606920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03048e+03 1.20909e+04 2.72815e+01 5.09277e+01 -9.09769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42037e+04 -1.52467e+04 -1.25228e+05 3.15425e+04 -9.36852e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 -9.37832e+00 1.97125e-04 DD step 30346499 load imb.: force 20.9% Step Time Lambda 30346500 606930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86066e+03 1.22385e+04 2.13528e+01 6.63264e+01 -9.10627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46670e+04 -1.51417e+04 -1.25685e+05 3.15687e+04 -9.41160e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 -1.90929e+01 1.97871e-04 DD step 30346999 load imb.: force 20.5% Step Time Lambda 30347000 606940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15215e+03 1.21056e+04 2.55494e+01 6.91606e+01 -9.11437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47341e+04 -1.52735e+04 -1.25799e+05 3.14608e+04 -9.43380e+04 Temperature Pressure (bar) Constr. rmsd 3.00938e+02 2.47356e+01 1.92730e-04 DD step 30347499 load imb.: force 18.7% Step Time Lambda 30347500 606950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98046e+03 1.21388e+04 2.63046e+01 5.63545e+01 -9.08498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41900e+04 -1.52892e+04 -1.25127e+05 3.12879e+04 -9.38393e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 -9.96686e+01 1.97285e-04 DD step 30347999 load imb.: force 16.9% Step Time Lambda 30348000 606960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08799e+03 1.20938e+04 3.42262e+01 8.98461e+01 -9.12191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45334e+04 -1.53201e+04 -1.25767e+05 3.20491e+04 -9.37175e+04 Temperature Pressure (bar) Constr. rmsd 3.06565e+02 -1.32140e+01 2.08325e-04 DD step 30348499 load imb.: force 18.7% Step Time Lambda 30348500 606970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11119e+03 1.22365e+04 3.59097e+01 8.75296e+01 -9.11967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47301e+04 -1.52037e+04 -1.25659e+05 3.13848e+04 -9.42746e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 7.35056e+01 1.99345e-04 DD step 30348999 load imb.: force 17.9% Step Time Lambda 30349000 606980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08714e+03 1.23157e+04 2.37181e+01 5.88098e+01 -9.06922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49203e+04 -1.53259e+04 -1.25453e+05 3.13923e+04 -9.40608e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 -4.60670e+01 1.99281e-04 DD step 30349499 load imb.: force 20.2% Step Time Lambda 30349500 606990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05922e+03 1.23677e+04 2.60573e+01 4.44324e+01 -9.12400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45895e+04 -1.52710e+04 -1.25603e+05 3.15594e+04 -9.40438e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 5.77229e+01 1.98879e-04 DD step 30349999 load imb.: force 19.5% Step Time Lambda 30350000 607000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03570e+03 1.23364e+04 2.78683e+01 6.06641e+01 -9.07753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42027e+04 -1.52942e+04 -1.24812e+05 3.16209e+04 -9.31907e+04 Temperature Pressure (bar) Constr. rmsd 3.02469e+02 -7.70778e+01 1.94613e-04 DD step 30350499 load imb.: force 18.4% Step Time Lambda 30350500 607010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16694e+03 1.22828e+04 4.35124e+01 6.67070e+01 -9.10435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46029e+04 -1.52798e+04 -1.25366e+05 3.13011e+04 -9.40652e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 -3.85883e+01 2.01064e-04 DD step 30350999 load imb.: force 21.9% Step Time Lambda 30351000 607020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02750e+03 1.23071e+04 2.98794e+01 6.57374e+01 -9.11688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48804e+04 -1.52263e+04 -1.25845e+05 3.15337e+04 -9.43115e+04 Temperature Pressure (bar) Constr. rmsd 3.01635e+02 4.39955e-01 1.94086e-04 DD step 30351499 load imb.: force 19.2% Step Time Lambda 30351500 607030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18712e+03 1.22557e+04 3.00961e+01 4.71626e+01 -9.09822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46449e+04 -1.53054e+04 -1.25412e+05 3.15755e+04 -9.38370e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 8.74412e+01 2.06373e-04 DD step 30351999 load imb.: force 21.3% Step Time Lambda 30352000 607040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85880e+03 1.22175e+04 3.22882e+01 4.93430e+01 -9.07823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44861e+04 -1.50922e+04 -1.25203e+05 3.16165e+04 -9.35862e+04 Temperature Pressure (bar) Constr. rmsd 3.02427e+02 4.94782e+01 1.87692e-04 DD step 30352499 load imb.: force 16.5% Step Time Lambda 30352500 607050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99571e+03 1.21243e+04 2.17586e+01 8.15374e+01 -9.05516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46130e+04 -1.51927e+04 -1.25134e+05 3.13165e+04 -9.38176e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 -2.36490e+01 1.80874e-04 DD step 30352999 load imb.: force 17.3% Step Time Lambda 30353000 607060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15817e+03 1.23005e+04 3.74169e+01 7.05225e+01 -9.08700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41069e+04 -1.53141e+04 -1.24724e+05 3.11101e+04 -9.36143e+04 Temperature Pressure (bar) Constr. rmsd 2.97583e+02 2.75908e+00 1.90997e-04 DD step 30353499 load imb.: force 18.9% Step Time Lambda 30353500 607070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21268e+03 1.21967e+04 5.39331e+01 5.29959e+01 -9.07960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53852e+04 -1.53089e+04 -1.25974e+05 3.15735e+04 -9.44002e+04 Temperature Pressure (bar) Constr. rmsd 3.02016e+02 4.66616e+01 1.90882e-04 DD step 30353999 load imb.: force 16.5% Step Time Lambda 30354000 607080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19678e+03 1.21723e+04 3.94014e+01 7.37747e+01 -9.14854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46877e+04 -1.53147e+04 -1.26006e+05 3.09714e+04 -9.50342e+04 Temperature Pressure (bar) Constr. rmsd 2.96257e+02 6.71554e+01 1.97775e-04 DD step 30354499 load imb.: force 17.2% Step Time Lambda 30354500 607090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26217e+03 1.18457e+04 2.32876e+01 6.88169e+01 -9.11764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42735e+04 -1.51500e+04 -1.25400e+05 3.07903e+04 -9.46096e+04 Temperature Pressure (bar) Constr. rmsd 2.94525e+02 4.63255e+01 1.92816e-04 DD step 30354999 load imb.: force 21.1% Step Time Lambda 30355000 607100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10946e+03 1.23682e+04 4.01334e+01 4.82790e+01 -9.09382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53994e+04 -1.52303e+04 -1.26002e+05 3.13467e+04 -9.46551e+04 Temperature Pressure (bar) Constr. rmsd 2.99847e+02 7.61742e+00 1.97474e-04 DD step 30355499 load imb.: force 19.5% Step Time Lambda 30355500 607110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12853e+03 1.20757e+04 4.41393e+01 6.78749e+01 -9.15880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46011e+04 -1.50891e+04 -1.25962e+05 3.09502e+04 -9.50118e+04 Temperature Pressure (bar) Constr. rmsd 2.96054e+02 2.75662e+01 1.88194e-04 DD step 30355999 load imb.: force 18.3% Step Time Lambda 30356000 607120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09713e+03 1.23295e+04 4.24510e+01 7.66693e+01 -9.13186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49790e+04 -1.51846e+04 -1.25936e+05 3.16049e+04 -9.43315e+04 Temperature Pressure (bar) Constr. rmsd 3.02316e+02 -1.69060e+01 2.00339e-04 DD step 30356499 load imb.: force 23.9% Step Time Lambda 30356500 607130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07514e+03 1.21210e+04 2.51029e+01 8.29530e+01 -9.08460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53079e+04 -1.53309e+04 -1.26180e+05 3.09265e+04 -9.52540e+04 Temperature Pressure (bar) Constr. rmsd 2.95827e+02 3.25623e+01 2.04878e-04 DD step 30356999 load imb.: force 19.6% Step Time Lambda 30357000 607140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39239e+03 1.23378e+04 2.42327e+01 7.06842e+01 -9.10363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51773e+04 -1.54026e+04 -1.25791e+05 3.14490e+04 -9.43421e+04 Temperature Pressure (bar) Constr. rmsd 3.00825e+02 -3.73616e+00 2.03452e-04 DD step 30357499 load imb.: force 19.2% Step Time Lambda 30357500 607150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13367e+03 1.24526e+04 3.62423e+01 5.53451e+01 -9.08260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54412e+04 -1.53679e+04 -1.25957e+05 3.13727e+04 -9.45845e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 1.34053e+01 1.92926e-04 DD step 30357999 load imb.: force 19.5% Step Time Lambda 30358000 607160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96511e+03 1.22860e+04 2.67198e+01 5.95059e+01 -9.14330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45758e+04 -1.51834e+04 -1.25855e+05 3.18931e+04 -9.39618e+04 Temperature Pressure (bar) Constr. rmsd 3.05073e+02 7.90498e+00 2.00571e-04 DD step 30358499 load imb.: force 17.5% Step Time Lambda 30358500 607170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07391e+03 1.22093e+04 3.39738e+01 6.19139e+01 -9.09127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51342e+04 -1.53617e+04 -1.26030e+05 3.13086e+04 -9.47210e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 5.39994e+01 1.89901e-04 DD step 30358999 load imb.: force 19.0% Step Time Lambda 30359000 607180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08042e+03 1.23869e+04 2.94784e+01 4.72238e+01 -9.11177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56538e+04 -1.52401e+04 -1.26468e+05 3.14553e+04 -9.50123e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 4.45544e+01 2.03152e-04 DD step 30359499 load imb.: force 22.2% Step Time Lambda 30359500 607190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01885e+03 1.24303e+04 2.70515e+01 7.75954e+01 -9.12580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55841e+04 -1.52271e+04 -1.26515e+05 3.13594e+04 -9.51560e+04 Temperature Pressure (bar) Constr. rmsd 2.99968e+02 7.41957e+00 1.91431e-04 DD step 30359999 load imb.: force 20.3% Step Time Lambda 30360000 607200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91879e+03 1.21718e+04 4.66675e+01 4.96714e+01 -9.09927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45860e+04 -1.52532e+04 -1.25645e+05 3.16661e+04 -9.39789e+04 Temperature Pressure (bar) Constr. rmsd 3.02902e+02 -5.13335e+01 1.96360e-04 DD step 30360499 load imb.: force 18.3% Step Time Lambda 30360500 607210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15019e+03 1.18987e+04 5.00638e+01 5.16162e+01 -9.12371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41035e+04 -1.50496e+04 -1.25240e+05 3.14249e+04 -9.38147e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 -2.38648e+01 1.99652e-04 DD step 30360999 load imb.: force 20.7% Step Time Lambda 30361000 607220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09922e+03 1.21821e+04 1.75653e+01 3.98437e+01 -9.12228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44294e+04 -1.51875e+04 -1.25501e+05 3.19942e+04 -9.35068e+04 Temperature Pressure (bar) Constr. rmsd 3.06040e+02 1.07115e+02 1.99624e-04 DD step 30361499 load imb.: force 19.2% Step Time Lambda 30361500 607230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88908e+03 1.22755e+04 2.88238e+01 6.06940e+01 -9.07667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46001e+04 -1.50810e+04 -1.25194e+05 3.09436e+04 -9.42500e+04 Temperature Pressure (bar) Constr. rmsd 2.95991e+02 -4.40157e+01 1.88929e-04 DD step 30361999 load imb.: force 17.9% Step Time Lambda 30362000 607240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16715e+03 1.25109e+04 3.51803e+01 5.44462e+01 -9.09144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48535e+04 -1.55757e+04 -1.25576e+05 3.11651e+04 -9.44108e+04 Temperature Pressure (bar) Constr. rmsd 2.98109e+02 3.07320e+01 1.90807e-04 DD step 30362499 load imb.: force 21.5% Step Time Lambda 30362500 607250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07956e+03 1.22248e+04 1.91023e+01 6.69131e+01 -9.12757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45012e+04 -1.51926e+04 -1.25579e+05 3.15896e+04 -9.39896e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 1.04896e+02 1.95724e-04 DD step 30362999 load imb.: force 23.1% Step Time Lambda 30363000 607260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12655e+03 1.21965e+04 1.85383e+01 4.53568e+01 -9.15953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49432e+04 -1.52667e+04 -1.26418e+05 3.15102e+04 -9.49081e+04 Temperature Pressure (bar) Constr. rmsd 3.01410e+02 -2.94416e+01 2.09439e-04 DD step 30363499 load imb.: force 18.6% Step Time Lambda 30363500 607270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22574e+03 1.23923e+04 3.18663e+01 4.39524e+01 -9.13769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51307e+04 -1.53827e+04 -1.26197e+05 3.16800e+04 -9.45165e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 -2.79162e+00 1.88945e-04 DD step 30363999 load imb.: force 20.2% Step Time Lambda 30364000 607280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13575e+03 1.23519e+04 2.52728e+01 7.35944e+01 -9.09957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42581e+04 -1.53762e+04 -1.25043e+05 3.16633e+04 -9.33801e+04 Temperature Pressure (bar) Constr. rmsd 3.02875e+02 3.19088e+01 1.95281e-04 DD step 30364499 load imb.: force 17.2% Step Time Lambda 30364500 607290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25397e+03 1.24705e+04 2.46658e+01 5.48780e+01 -9.11178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49387e+04 -1.54544e+04 -1.25707e+05 3.12432e+04 -9.44638e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 2.35737e+01 2.02673e-04 DD step 30364999 load imb.: force 19.8% Step Time Lambda 30365000 607300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07711e+03 1.22719e+04 2.51619e+01 6.70543e+01 -9.15253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46043e+04 -1.52199e+04 -1.25908e+05 3.16586e+04 -9.42496e+04 Temperature Pressure (bar) Constr. rmsd 3.02829e+02 -6.60697e+01 1.97715e-04 DD step 30365499 load imb.: force 19.2% Step Time Lambda 30365500 607310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25956e+03 1.21813e+04 1.86853e+01 6.66209e+01 -9.12278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49971e+04 -1.53855e+04 -1.26084e+05 3.18482e+04 -9.42361e+04 Temperature Pressure (bar) Constr. rmsd 3.04643e+02 -1.05414e+02 1.86109e-04 DD step 30365999 load imb.: force 19.2% Step Time Lambda 30366000 607320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08727e+03 1.25268e+04 2.85858e+01 7.12055e+01 -9.11821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54771e+04 -1.54587e+04 -1.26404e+05 3.11649e+04 -9.52391e+04 Temperature Pressure (bar) Constr. rmsd 2.98108e+02 3.70559e+01 2.07308e-04 DD step 30366499 load imb.: force 16.5% Step Time Lambda 30366500 607330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17976e+03 1.21500e+04 4.44142e+01 6.93175e+01 -9.15497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42099e+04 -1.53051e+04 -1.25621e+05 3.08958e+04 -9.47254e+04 Temperature Pressure (bar) Constr. rmsd 2.95533e+02 -2.04747e+01 2.00377e-04 DD step 30366999 load imb.: force 20.4% Step Time Lambda 30367000 607340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03406e+03 1.23560e+04 3.35752e+01 5.81427e+01 -9.05006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54178e+04 -1.53616e+04 -1.25798e+05 3.11449e+04 -9.46534e+04 Temperature Pressure (bar) Constr. rmsd 2.97916e+02 3.23548e+01 1.97978e-04 DD step 30367499 load imb.: force 22.7% Step Time Lambda 30367500 607350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08768e+03 1.22203e+04 1.68638e+01 5.62014e+01 -9.07248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47272e+04 -1.52705e+04 -1.25341e+05 3.10405e+04 -9.43010e+04 Temperature Pressure (bar) Constr. rmsd 2.96917e+02 9.65829e+01 1.95103e-04 DD step 30367999 load imb.: force 20.5% Step Time Lambda 30368000 607360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98689e+03 1.21147e+04 2.48563e+01 6.01874e+01 -9.07737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47170e+04 -1.52199e+04 -1.25524e+05 3.14508e+04 -9.40732e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 -6.04299e+01 1.82928e-04 DD step 30368499 load imb.: force 22.2% Step Time Lambda 30368500 607370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90667e+03 1.22547e+04 2.79474e+01 3.90930e+01 -9.13108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50087e+04 -1.52271e+04 -1.26318e+05 3.14668e+04 -9.48515e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 8.70807e+01 1.93100e-04 DD step 30368999 load imb.: force 20.5% Step Time Lambda 30369000 607380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05281e+03 1.21566e+04 2.25106e+01 6.94843e+01 -9.09860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44084e+04 -1.51556e+04 -1.25249e+05 3.16378e+04 -9.36109e+04 Temperature Pressure (bar) Constr. rmsd 3.02630e+02 2.82831e+01 1.91507e-04 DD step 30369499 load imb.: force 18.8% Step Time Lambda 30369500 607390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04771e+03 1.21347e+04 2.99425e+01 5.52595e+01 -9.12342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40714e+04 -1.51582e+04 -1.25196e+05 3.11250e+04 -9.40712e+04 Temperature Pressure (bar) Constr. rmsd 2.97726e+02 -9.23828e+01 2.00515e-04 DD step 30369999 load imb.: force 17.7% Step Time Lambda 30370000 607400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98077e+03 1.23790e+04 3.76344e+01 4.94821e+01 -9.08895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53514e+04 -1.52114e+04 -1.26005e+05 3.18411e+04 -9.41642e+04 Temperature Pressure (bar) Constr. rmsd 3.04576e+02 -2.06498e+01 1.99554e-04 DD step 30370499 load imb.: force 19.2% Step Time Lambda 30370500 607410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88280e+03 1.21769e+04 3.07602e+01 5.50898e+01 -9.10492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43765e+04 -1.51249e+04 -1.25405e+05 3.15948e+04 -9.38102e+04 Temperature Pressure (bar) Constr. rmsd 3.02219e+02 -9.86213e+00 1.91424e-04 DD step 30370999 load imb.: force 19.4% Step Time Lambda 30371000 607420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89545e+03 1.21396e+04 3.27153e+01 8.29410e+01 -9.09471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45167e+04 -1.51074e+04 -1.25420e+05 3.17275e+04 -9.36928e+04 Temperature Pressure (bar) Constr. rmsd 3.03489e+02 4.21650e+01 1.83696e-04 DD step 30371499 load imb.: force 21.3% Step Time Lambda 30371500 607430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04412e+03 1.23025e+04 2.98979e+01 5.70852e+01 -9.08520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55436e+04 -1.54782e+04 -1.26440e+05 3.13337e+04 -9.51066e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 9.15284e+01 1.91342e-04 DD step 30371999 load imb.: force 20.0% Step Time Lambda 30372000 607440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11359e+03 1.19758e+04 2.92556e+01 4.82072e+01 -9.08031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43154e+04 -1.51992e+04 -1.25151e+05 3.12673e+04 -9.38836e+04 Temperature Pressure (bar) Constr. rmsd 2.99087e+02 1.44780e+01 1.96049e-04 DD step 30372499 load imb.: force 18.9% Step Time Lambda 30372500 607450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07727e+03 1.22189e+04 2.93425e+01 4.81705e+01 -9.10730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46244e+04 -1.52390e+04 -1.25563e+05 3.12760e+04 -9.42868e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 3.02998e+01 1.95693e-04 DD step 30372999 load imb.: force 20.3% Step Time Lambda 30373000 607460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09324e+03 1.23377e+04 2.87517e+01 5.78155e+01 -9.10843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53376e+04 -1.52170e+04 -1.26121e+05 3.15117e+04 -9.46096e+04 Temperature Pressure (bar) Constr. rmsd 3.01425e+02 1.30167e+02 2.02878e-04 DD step 30373499 load imb.: force 20.5% Step Time Lambda 30373500 607470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15563e+03 1.21259e+04 4.48327e+01 6.67503e+01 -9.10068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47491e+04 -1.52883e+04 -1.25651e+05 3.11315e+04 -9.45197e+04 Temperature Pressure (bar) Constr. rmsd 2.97788e+02 4.59698e+01 1.95774e-04 DD step 30373999 load imb.: force 19.1% Step Time Lambda 30374000 607480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96088e+03 1.22735e+04 4.38371e+01 6.61458e+01 -9.05652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44061e+04 -1.52327e+04 -1.24860e+05 3.10224e+04 -9.38373e+04 Temperature Pressure (bar) Constr. rmsd 2.96744e+02 -1.28724e+02 1.92907e-04 DD step 30374499 load imb.: force 20.4% Step Time Lambda 30374500 607490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17378e+03 1.22644e+04 3.05374e+01 4.82884e+01 -9.12820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41589e+04 -1.52145e+04 -1.25138e+05 3.14659e+04 -9.36724e+04 Temperature Pressure (bar) Constr. rmsd 3.00987e+02 -7.69770e+01 1.93113e-04 DD step 30374999 load imb.: force 24.2% Step Time Lambda 30375000 607500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14123e+03 1.25519e+04 1.84600e+01 8.68148e+01 -9.10234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50987e+04 -1.53418e+04 -1.25666e+05 3.18449e+04 -9.38207e+04 Temperature Pressure (bar) Constr. rmsd 3.04612e+02 6.12318e+01 1.95480e-04 DD step 30375499 load imb.: force 19.5% Step Time Lambda 30375500 607510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06136e+03 1.23272e+04 4.23449e+01 6.79850e+01 -9.07460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52016e+04 -1.53094e+04 -1.25758e+05 3.11513e+04 -9.46068e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 6.14852e+01 1.93791e-04 DD step 30375999 load imb.: force 19.9% Step Time Lambda 30376000 607520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01463e+03 1.24470e+04 3.19818e+01 7.29496e+01 -9.08119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51760e+04 -1.53915e+04 -1.25813e+05 3.18296e+04 -9.39832e+04 Temperature Pressure (bar) Constr. rmsd 3.04466e+02 -9.37975e+00 1.95508e-04 DD step 30376499 load imb.: force 17.9% Step Time Lambda 30376500 607530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12540e+03 1.20994e+04 2.90694e+01 6.74820e+01 -9.11382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40393e+04 -1.51306e+04 -1.24987e+05 3.14632e+04 -9.35235e+04 Temperature Pressure (bar) Constr. rmsd 3.00961e+02 -1.00120e+02 2.05295e-04 DD step 30376999 load imb.: force 17.9% Step Time Lambda 30377000 607540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85445e+03 1.22209e+04 2.08559e+01 7.01208e+01 -9.08043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43989e+04 -1.53583e+04 -1.25395e+05 3.16603e+04 -9.37349e+04 Temperature Pressure (bar) Constr. rmsd 3.02846e+02 3.20256e+01 1.94475e-04 DD step 30377499 load imb.: force 19.2% Step Time Lambda 30377500 607550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00285e+03 1.22718e+04 2.94486e+01 6.70458e+01 -9.07491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48319e+04 -1.53283e+04 -1.25538e+05 3.09843e+04 -9.45538e+04 Temperature Pressure (bar) Constr. rmsd 2.96380e+02 1.77301e+01 1.92263e-04 DD step 30377999 load imb.: force 18.8% Step Time Lambda 30378000 607560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18393e+03 1.23627e+04 3.22156e+01 7.51041e+01 -9.11438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48506e+04 -1.53514e+04 -1.25692e+05 3.12469e+04 -9.44450e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 1.04335e+01 1.88138e-04 DD step 30378499 load imb.: force 18.8% Step Time Lambda 30378500 607570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03504e+03 1.18948e+04 2.82589e+01 6.39351e+01 -9.07841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40634e+04 -1.49748e+04 -1.24800e+05 3.16009e+04 -9.31993e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 3.14565e+00 2.01257e-04 DD step 30378999 load imb.: force 18.6% Step Time Lambda 30379000 607580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12195e+03 1.22136e+04 3.42197e+01 6.60561e+01 -9.04010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47066e+04 -1.52201e+04 -1.24892e+05 3.16617e+04 -9.32302e+04 Temperature Pressure (bar) Constr. rmsd 3.02860e+02 7.59280e+01 2.13039e-04 DD step 30379499 load imb.: force 20.7% Step Time Lambda 30379500 607590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05202e+03 1.24159e+04 2.73349e+01 4.94278e+01 -9.07341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51585e+04 -1.53615e+04 -1.25709e+05 3.13614e+04 -9.43480e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 -2.40067e+01 1.91168e-04 DD step 30379999 load imb.: force 18.2% Step Time Lambda 30380000 607600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01896e+03 1.23335e+04 1.58160e+01 6.68847e+01 -9.11873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44583e+04 -1.51651e+04 -1.25376e+05 3.15149e+04 -9.38605e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 -3.17949e+01 2.09733e-04 DD step 30380499 load imb.: force 17.8% Step Time Lambda 30380500 607610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98965e+03 1.22005e+04 2.38807e+01 6.77130e+01 -9.09458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51566e+04 -1.50978e+04 -1.25918e+05 3.12972e+04 -9.46212e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 1.39931e+01 2.00847e-04 DD step 30380999 load imb.: force 19.4% Step Time Lambda 30381000 607620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02817e+03 1.22592e+04 2.62289e+01 5.18082e+01 -9.10729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48369e+04 -1.50751e+04 -1.25619e+05 3.17589e+04 -9.38606e+04 Temperature Pressure (bar) Constr. rmsd 3.03789e+02 -4.83909e+01 2.06147e-04 DD step 30381499 load imb.: force 19.5% Step Time Lambda 30381500 607630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17463e+03 1.24679e+04 1.67424e+01 5.48905e+01 -9.17787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45303e+04 -1.52247e+04 -1.25820e+05 3.12095e+04 -9.46101e+04 Temperature Pressure (bar) Constr. rmsd 2.98534e+02 8.84930e+01 1.92105e-04 DD step 30381999 load imb.: force 18.6% Step Time Lambda 30382000 607640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94700e+03 1.22917e+04 1.33111e+01 5.76463e+01 -9.07836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48466e+04 -1.52340e+04 -1.25555e+05 3.15238e+04 -9.40308e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 1.27900e+01 2.01150e-04 DD step 30382499 load imb.: force 22.3% Step Time Lambda 30382500 607650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94907e+03 1.26005e+04 2.44261e+01 6.41033e+01 -9.10178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51984e+04 -1.52701e+04 -1.25848e+05 3.14764e+04 -9.43717e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 -4.13726e+01 2.13642e-04 DD step 30382999 load imb.: force 20.1% Step Time Lambda 30383000 607660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98506e+03 1.23272e+04 2.03576e+01 8.04330e+01 -9.10665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51306e+04 -1.53036e+04 -1.26088e+05 3.15301e+04 -9.45576e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 -1.25731e+00 1.91634e-04 DD step 30383499 load imb.: force 17.1% Step Time Lambda 30383500 607670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11538e+03 1.22683e+04 2.18922e+01 9.04890e+01 -9.12563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50772e+04 -1.52551e+04 -1.26093e+05 3.16181e+04 -9.44744e+04 Temperature Pressure (bar) Constr. rmsd 3.02443e+02 9.95846e+00 2.03008e-04 DD step 30383999 load imb.: force 18.6% Step Time Lambda 30384000 607680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02187e+03 1.24011e+04 2.54671e+01 7.77841e+01 -9.13319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48376e+04 -1.51793e+04 -1.25823e+05 3.13391e+04 -9.44835e+04 Temperature Pressure (bar) Constr. rmsd 2.99774e+02 -5.03085e+00 2.08698e-04 DD step 30384499 load imb.: force 20.5% Step Time Lambda 30384500 607690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80500e+03 1.24764e+04 3.05690e+01 3.63582e+01 -9.04655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46418e+04 -1.52918e+04 -1.25051e+05 3.17845e+04 -9.32662e+04 Temperature Pressure (bar) Constr. rmsd 3.04034e+02 -5.07896e+01 1.99662e-04 DD step 30384999 load imb.: force 18.3% Step Time Lambda 30385000 607700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00735e+03 1.23941e+04 2.88752e+01 6.79176e+01 -9.14903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48685e+04 -1.52449e+04 -1.26105e+05 3.17775e+04 -9.43279e+04 Temperature Pressure (bar) Constr. rmsd 3.03967e+02 4.00292e+01 2.00542e-04 DD step 30385499 load imb.: force 19.3% Step Time Lambda 30385500 607710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08837e+03 1.23038e+04 4.65550e+01 4.16765e+01 -9.06217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50924e+04 -1.52072e+04 -1.25441e+05 3.11806e+04 -9.42603e+04 Temperature Pressure (bar) Constr. rmsd 2.98258e+02 5.60247e+01 2.00619e-04 DD step 30385999 load imb.: force 19.1% Step Time Lambda 30386000 607720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14395e+03 1.25711e+04 3.00504e+01 8.06405e+01 -9.09177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52782e+04 -1.54271e+04 -1.25797e+05 3.13408e+04 -9.44565e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 2.60053e+00 1.99529e-04 DD step 30386499 load imb.: force 18.2% Step Time Lambda 30386500 607730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02809e+03 1.21892e+04 2.39528e+01 5.26387e+01 -9.10108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47957e+04 -1.50550e+04 -1.25568e+05 3.17978e+04 -9.37699e+04 Temperature Pressure (bar) Constr. rmsd 3.04161e+02 5.62125e+01 1.98506e-04 DD step 30386999 load imb.: force 20.1% Step Time Lambda 30387000 607740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92387e+03 1.23291e+04 3.52603e+01 6.96897e+01 -9.10505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48227e+04 -1.51040e+04 -1.25619e+05 3.13045e+04 -9.43148e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 6.06009e+01 1.85002e-04 DD step 30387499 load imb.: force 21.3% Step Time Lambda 30387500 607750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03921e+03 1.20603e+04 1.65006e+01 8.14645e+01 -9.08646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45192e+04 -1.51533e+04 -1.25340e+05 3.20009e+04 -9.33387e+04 Temperature Pressure (bar) Constr. rmsd 3.06104e+02 9.84586e+00 1.99990e-04 DD step 30387999 load imb.: force 19.6% Step Time Lambda 30388000 607760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93380e+03 1.24745e+04 2.00126e+01 6.67782e+01 -9.15036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52124e+04 -1.53522e+04 -1.26573e+05 3.15763e+04 -9.49968e+04 Temperature Pressure (bar) Constr. rmsd 3.02043e+02 2.24988e+01 1.92355e-04 DD step 30388499 load imb.: force 16.8% Step Time Lambda 30388500 607770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02558e+03 1.23075e+04 3.03777e+01 7.83533e+01 -9.11587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49482e+04 -1.52983e+04 -1.25963e+05 3.12961e+04 -9.46673e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 -4.46220e+01 1.93897e-04 DD step 30388999 load imb.: force 16.5% Step Time Lambda 30389000 607780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23400e+03 1.21671e+04 3.22638e+01 5.28428e+01 -9.11204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47536e+04 -1.53055e+04 -1.25693e+05 3.14420e+04 -9.42513e+04 Temperature Pressure (bar) Constr. rmsd 3.00759e+02 -2.15450e+01 1.96085e-04 DD step 30389499 load imb.: force 18.5% Step Time Lambda 30389500 607790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93266e+03 1.22639e+04 3.84135e+01 4.70207e+01 -9.09882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44514e+04 -1.51590e+04 -1.25317e+05 3.14797e+04 -9.38370e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 -3.06658e+01 1.93558e-04 DD step 30389999 load imb.: force 20.3% Step Time Lambda 30390000 607800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81323e+03 1.23470e+04 3.90424e+01 7.05113e+01 -9.12739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48925e+04 -1.52935e+04 -1.26190e+05 3.13602e+04 -9.48299e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 -5.26273e+01 1.99210e-04 DD step 30390499 load imb.: force 22.1% Step Time Lambda 30390500 607810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97974e+03 1.21122e+04 2.11008e+01 5.16122e+01 -9.16951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43307e+04 -1.50886e+04 -1.25950e+05 3.12148e+04 -9.47350e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 3.60390e+01 1.89095e-04 DD step 30390999 load imb.: force 18.1% Step Time Lambda 30391000 607820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98906e+03 1.23424e+04 2.84063e+01 6.39473e+01 -9.11314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46067e+04 -1.52280e+04 -1.25542e+05 3.13134e+04 -9.42288e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 -7.18910e+01 2.02318e-04 DD step 30391499 load imb.: force 17.4% Step Time Lambda 30391500 607830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15649e+03 1.22380e+04 3.15888e+01 7.35235e+01 -9.09670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50765e+04 -1.53451e+04 -1.25889e+05 3.12548e+04 -9.46341e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 -6.89569e+01 2.03597e-04 DD step 30391999 load imb.: force 19.3% Step Time Lambda 30392000 607840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13244e+03 1.22674e+04 2.33018e+01 5.91279e+01 -9.15138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45355e+04 -1.52871e+04 -1.25854e+05 3.11042e+04 -9.47499e+04 Temperature Pressure (bar) Constr. rmsd 2.97527e+02 -4.87511e+01 1.96972e-04 DD step 30392499 load imb.: force 19.7% Step Time Lambda 30392500 607850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91859e+03 1.23011e+04 2.37076e+01 5.54582e+01 -9.11629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47719e+04 -1.53029e+04 -1.25939e+05 3.13989e+04 -9.45400e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 -7.79561e+01 1.96453e-04 DD step 30392999 load imb.: force 19.9% Step Time Lambda 30393000 607860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18296e+03 1.22763e+04 3.61684e+01 7.19324e+01 -9.09728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44047e+04 -1.53208e+04 -1.25131e+05 3.11754e+04 -9.39556e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 -3.82841e+01 1.91096e-04 DD step 30393499 load imb.: force 18.5% Step Time Lambda 30393500 607870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05842e+03 1.23937e+04 3.16861e+01 5.12448e+01 -9.13198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49311e+04 -1.53029e+04 -1.26019e+05 3.16683e+04 -9.43505e+04 Temperature Pressure (bar) Constr. rmsd 3.02923e+02 1.74689e+00 1.94527e-04 DD step 30393999 load imb.: force 19.1% Step Time Lambda 30394000 607880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00529e+03 1.22716e+04 2.72439e+01 6.89758e+01 -9.10220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44606e+04 -1.53474e+04 -1.25457e+05 3.16530e+04 -9.38038e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 9.53783e+01 2.02941e-04 DD step 30394499 load imb.: force 20.2% Step Time Lambda 30394500 607890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89954e+03 1.23913e+04 3.50061e+01 5.31958e+01 -9.09774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50331e+04 -1.52658e+04 -1.25897e+05 3.13688e+04 -9.45285e+04 Temperature Pressure (bar) Constr. rmsd 3.00058e+02 -9.36314e+01 2.07061e-04 DD step 30394999 load imb.: force 17.5% Step Time Lambda 30395000 607900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98653e+03 1.23088e+04 2.81084e+01 6.82468e+01 -9.10571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45036e+04 -1.51304e+04 -1.25299e+05 3.16364e+04 -9.36630e+04 Temperature Pressure (bar) Constr. rmsd 3.02618e+02 -3.91427e+01 1.92110e-04 DD step 30395499 load imb.: force 21.4% Step Time Lambda 30395500 607910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07268e+03 1.22728e+04 3.63696e+01 6.27436e+01 -9.02831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56365e+04 -1.54223e+04 -1.25897e+05 3.20265e+04 -9.38708e+04 Temperature Pressure (bar) Constr. rmsd 3.06349e+02 2.40651e+01 2.10699e-04 DD step 30395999 load imb.: force 22.4% Step Time Lambda 30396000 607920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12791e+03 1.23979e+04 2.92107e+01 5.31169e+01 -9.09235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43325e+04 -1.52954e+04 -1.24943e+05 3.15161e+04 -9.34272e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 1.89666e+01 1.97633e-04 DD step 30396499 load imb.: force 18.9% Step Time Lambda 30396500 607930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94944e+03 1.25385e+04 1.34414e+01 7.54010e+01 -9.12140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51524e+04 -1.53011e+04 -1.26091e+05 3.13193e+04 -9.47714e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 -3.32225e+01 1.98563e-04 DD step 30396999 load imb.: force 19.3% Step Time Lambda 30397000 607940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13535e+03 1.23260e+04 2.86675e+01 6.11494e+01 -9.06570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52676e+04 -1.54005e+04 -1.25774e+05 3.17348e+04 -9.40392e+04 Temperature Pressure (bar) Constr. rmsd 3.03559e+02 4.81874e+01 2.06224e-04 DD step 30397499 load imb.: force 20.5% Step Time Lambda 30397500 607950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05765e+03 1.21997e+04 2.79664e+01 5.58747e+01 -9.10920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48870e+04 -1.51324e+04 -1.25770e+05 3.14157e+04 -9.43544e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 2.77290e+00 1.83661e-04 DD step 30397999 load imb.: force 18.9% Step Time Lambda 30398000 607960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01123e+03 1.22097e+04 2.65289e+01 5.26154e+01 -9.10905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48368e+04 -1.52061e+04 -1.25833e+05 3.17350e+04 -9.40983e+04 Temperature Pressure (bar) Constr. rmsd 3.03561e+02 6.30006e+00 1.92613e-04 DD step 30398499 load imb.: force 19.6% Step Time Lambda 30398500 607970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10573e+03 1.24396e+04 1.24878e+01 5.65129e+01 -9.04999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49141e+04 -1.52286e+04 -1.25028e+05 3.17279e+04 -9.33004e+04 Temperature Pressure (bar) Constr. rmsd 3.03493e+02 -4.04991e+01 1.91543e-04 DD step 30398999 load imb.: force 19.3% Step Time Lambda 30399000 607980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98566e+03 1.26065e+04 2.27664e+01 5.85208e+01 -9.09039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55660e+04 -1.52820e+04 -1.26078e+05 3.09722e+04 -9.51062e+04 Temperature Pressure (bar) Constr. rmsd 2.96265e+02 -6.38116e+00 1.93126e-04 DD step 30399499 load imb.: force 18.5% Step Time Lambda 30399500 607990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37853e+03 1.22233e+04 2.10946e+01 5.41214e+01 -9.07724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48108e+04 -1.53776e+04 -1.25284e+05 3.15952e+04 -9.36885e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 -3.80602e+01 2.02750e-04 DD step 30399999 load imb.: force 21.1% Step Time Lambda 30400000 608000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05278e+03 1.20684e+04 3.64019e+01 5.25333e+01 -9.09469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40743e+04 -1.50737e+04 -1.24885e+05 3.15629e+04 -9.33220e+04 Temperature Pressure (bar) Constr. rmsd 3.01914e+02 -5.24417e+01 1.89859e-04 DD step 30400499 load imb.: force 19.2% Step Time Lambda 30400500 608010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10137e+03 1.23009e+04 4.01728e+01 8.72624e+01 -9.10040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50986e+04 -1.53465e+04 -1.25919e+05 3.09366e+04 -9.49829e+04 Temperature Pressure (bar) Constr. rmsd 2.95923e+02 -3.27304e+00 1.93850e-04 DD step 30400999 load imb.: force 18.5% Step Time Lambda 30401000 608020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22076e+03 1.24370e+04 3.02778e+01 7.39251e+01 -9.10137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47931e+04 -1.53887e+04 -1.25434e+05 3.17516e+04 -9.36819e+04 Temperature Pressure (bar) Constr. rmsd 3.03719e+02 1.14411e+01 1.90451e-04 DD step 30401499 load imb.: force 18.9% Step Time Lambda 30401500 608030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80943e+03 1.23463e+04 3.55393e+01 7.43387e+01 -9.07944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47475e+04 -1.52937e+04 -1.25570e+05 3.20091e+04 -9.35609e+04 Temperature Pressure (bar) Constr. rmsd 3.06183e+02 -9.35574e+00 2.06952e-04 DD step 30401999 load imb.: force 17.6% Step Time Lambda 30402000 608040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06273e+03 1.21834e+04 2.52599e+01 5.57444e+01 -9.09032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.52555e+04 -1.25563e+05 3.13279e+04 -9.42353e+04 Temperature Pressure (bar) Constr. rmsd 2.99666e+02 -4.62136e+01 1.92214e-04 DD step 30402499 load imb.: force 19.6% Step Time Lambda 30402500 608050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97643e+03 1.23255e+04 2.97673e+01 6.00448e+01 -9.11738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51133e+04 -1.52747e+04 -1.26170e+05 3.19666e+04 -9.42034e+04 Temperature Pressure (bar) Constr. rmsd 3.05776e+02 2.36938e+01 2.04025e-04 DD step 30402999 load imb.: force 17.6% Step Time Lambda 30403000 608060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04210e+03 1.23580e+04 2.98032e+01 6.74780e+01 -9.12153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46361e+04 -1.52598e+04 -1.25614e+05 3.12975e+04 -9.43164e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 3.53075e+01 1.95040e-04 DD step 30403499 load imb.: force 23.5% Step Time Lambda 30403500 608070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12946e+03 1.21577e+04 3.49498e+01 8.37300e+01 -9.08504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46961e+04 -1.52196e+04 -1.25360e+05 3.15107e+04 -9.38495e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 6.63552e+01 1.87993e-04 DD step 30403999 load imb.: force 24.2% Step Time Lambda 30404000 608080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98957e+03 1.23730e+04 2.13678e+01 7.55248e+01 -9.06515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46744e+04 -1.52048e+04 -1.25071e+05 3.10272e+04 -9.40440e+04 Temperature Pressure (bar) Constr. rmsd 2.96790e+02 1.18981e+02 2.10951e-04 DD step 30404499 load imb.: force 21.0% Step Time Lambda 30404500 608090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18955e+03 1.24071e+04 4.33861e+01 5.56766e+01 -9.06871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46217e+04 -1.53490e+04 -1.24962e+05 3.11282e+04 -9.38340e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 -1.73202e+01 1.89664e-04 DD step 30404999 load imb.: force 18.8% Step Time Lambda 30405000 608100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19021e+03 1.21593e+04 2.87423e+01 3.40815e+01 -9.07828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42177e+04 -1.51105e+04 -1.24699e+05 3.13143e+04 -9.33844e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 1.99217e+01 1.95891e-04 DD step 30405499 load imb.: force 20.9% Step Time Lambda 30405500 608110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09657e+03 1.23286e+04 3.37278e+01 5.93098e+01 -9.11203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46870e+04 -1.53014e+04 -1.25590e+05 3.11171e+04 -9.44733e+04 Temperature Pressure (bar) Constr. rmsd 2.97650e+02 3.47072e+01 1.93264e-04 DD step 30405999 load imb.: force 18.7% Step Time Lambda 30406000 608120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92056e+03 1.23042e+04 3.64757e+01 5.63870e+01 -9.09837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49305e+04 -1.53562e+04 -1.25953e+05 3.11041e+04 -9.48486e+04 Temperature Pressure (bar) Constr. rmsd 2.97526e+02 4.57074e+01 1.91584e-04 DD step 30406499 load imb.: force 20.1% Step Time Lambda 30406500 608130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17659e+03 1.25747e+04 2.82594e+01 7.04108e+01 -9.08961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54382e+04 -1.54479e+04 -1.25932e+05 3.16103e+04 -9.43220e+04 Temperature Pressure (bar) Constr. rmsd 3.02368e+02 2.25366e+01 1.88493e-04 DD step 30406999 load imb.: force 21.3% Step Time Lambda 30407000 608140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89617e+03 1.22332e+04 2.80126e+01 7.16840e+01 -9.08935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46546e+04 -1.51658e+04 -1.25485e+05 3.13346e+04 -9.41502e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 3.77606e+01 2.01427e-04 DD step 30407499 load imb.: force 19.2% Step Time Lambda 30407500 608150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94861e+03 1.22419e+04 2.50656e+01 5.00957e+01 -9.08718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51289e+04 -1.51415e+04 -1.25877e+05 3.11637e+04 -9.47128e+04 Temperature Pressure (bar) Constr. rmsd 2.98096e+02 6.34792e+01 1.96605e-04 DD step 30407999 load imb.: force 22.6% Step Time Lambda 30408000 608160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88578e+03 1.25052e+04 2.70508e+01 6.93751e+01 -9.10975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54274e+04 -1.52062e+04 -1.26244e+05 3.13186e+04 -9.49250e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 9.01399e+01 1.98528e-04 DD step 30408499 load imb.: force 20.3% Step Time Lambda 30408500 608170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17790e+03 1.23467e+04 2.64407e+01 4.17180e+01 -9.12246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52088e+04 -1.53083e+04 -1.26149e+05 3.10543e+04 -9.50947e+04 Temperature Pressure (bar) Constr. rmsd 2.97050e+02 2.63780e+01 1.96935e-04 DD step 30408999 load imb.: force 21.5% Step Time Lambda 30409000 608180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22497e+03 1.24048e+04 2.12179e+01 5.52619e+01 -9.09730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47483e+04 -1.54076e+04 -1.25423e+05 3.17255e+04 -9.36971e+04 Temperature Pressure (bar) Constr. rmsd 3.03470e+02 7.72638e+00 2.00995e-04 DD step 30409499 load imb.: force 19.1% Step Time Lambda 30409500 608190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06569e+03 1.23991e+04 4.30431e+01 7.30930e+01 -9.12869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46746e+04 -1.52567e+04 -1.25637e+05 3.18650e+04 -9.37723e+04 Temperature Pressure (bar) Constr. rmsd 3.04804e+02 7.44304e+01 1.89371e-04 DD step 30409999 load imb.: force 20.0% Step Time Lambda 30410000 608200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29775e+03 1.23783e+04 3.53801e+01 7.26543e+01 -9.11619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47297e+04 -1.53134e+04 -1.25421e+05 3.09692e+04 -9.44517e+04 Temperature Pressure (bar) Constr. rmsd 2.96235e+02 9.52294e+00 1.94655e-04 DD step 30410499 load imb.: force 18.1% Step Time Lambda 30410500 608210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17767e+03 1.22661e+04 3.26489e+01 6.08488e+01 -9.16431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39671e+04 -1.51309e+04 -1.25204e+05 3.11299e+04 -9.40739e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 2.31519e+01 1.99174e-04 DD step 30410999 load imb.: force 18.8% Step Time Lambda 30411000 608220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06134e+03 1.22482e+04 3.09741e+01 5.46782e+01 -9.08075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47493e+04 -1.52515e+04 -1.25413e+05 3.10626e+04 -9.43504e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 5.11447e+01 1.93757e-04 DD step 30411499 load imb.: force 21.7% Step Time Lambda 30411500 608230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82458e+03 1.18713e+04 2.56445e+01 1.02596e+02 -9.05551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40798e+04 -1.49716e+04 -1.24782e+05 3.14303e+04 -9.33520e+04 Temperature Pressure (bar) Constr. rmsd 3.00646e+02 -3.81058e+01 1.99542e-04 DD step 30411999 load imb.: force 18.1% Step Time Lambda 30412000 608240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96613e+03 1.22898e+04 3.59861e+01 6.54802e+01 -9.12785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52209e+04 -1.52792e+04 -1.26421e+05 3.20653e+04 -9.43558e+04 Temperature Pressure (bar) Constr. rmsd 3.06720e+02 1.18223e+02 2.06365e-04 DD step 30412499 load imb.: force 18.6% Step Time Lambda 30412500 608250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04778e+03 1.22993e+04 3.99392e+01 5.73374e+01 -9.08187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42189e+04 -1.50975e+04 -1.24691e+05 3.14579e+04 -9.32330e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 3.58653e+00 1.97075e-04 DD step 30412999 load imb.: force 18.2% Step Time Lambda 30413000 608260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97291e+03 1.23527e+04 1.63124e+01 7.03583e+01 -9.07557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45948e+04 -1.52707e+04 -1.25209e+05 3.17069e+04 -9.35020e+04 Temperature Pressure (bar) Constr. rmsd 3.03291e+02 -9.48563e+01 1.95350e-04 DD step 30413499 load imb.: force 18.8% Step Time Lambda 30413500 608270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22618e+03 1.21818e+04 2.45752e+01 4.61597e+01 -9.07906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46990e+04 -1.53959e+04 -1.25407e+05 3.12196e+04 -9.41872e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 1.38235e+02 1.93067e-04 DD step 30413999 load imb.: force 17.5% Step Time Lambda 30414000 608280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24171e+03 1.22766e+04 1.54649e+01 7.18239e+01 -9.07350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48609e+04 -1.53061e+04 -1.25296e+05 3.18647e+04 -9.34317e+04 Temperature Pressure (bar) Constr. rmsd 3.04801e+02 3.90810e+01 2.14689e-04 DD step 30414499 load imb.: force 18.1% Step Time Lambda 30414500 608290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19762e+03 1.23848e+04 2.87573e+01 5.23178e+01 -9.11231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51587e+04 -1.53144e+04 -1.25933e+05 3.11565e+04 -9.47762e+04 Temperature Pressure (bar) Constr. rmsd 2.98027e+02 -6.14379e+00 1.92696e-04 DD step 30414999 load imb.: force 19.2% Step Time Lambda 30415000 608300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95374e+03 1.23076e+04 2.55905e+01 7.29132e+01 -9.14072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47513e+04 -1.52954e+04 -1.26094e+05 3.16693e+04 -9.44248e+04 Temperature Pressure (bar) Constr. rmsd 3.02932e+02 -2.09818e+00 1.96969e-04 DD step 30415499 load imb.: force 20.8% Step Time Lambda 30415500 608310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26471e+03 1.21859e+04 2.89665e+01 7.17123e+01 -9.10328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43602e+04 -1.52196e+04 -1.25061e+05 3.19433e+04 -9.31181e+04 Temperature Pressure (bar) Constr. rmsd 3.05553e+02 -4.56105e+01 1.96487e-04 DD step 30415999 load imb.: force 17.9% Step Time Lambda 30416000 608320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03444e+03 1.23039e+04 4.10886e+01 7.48809e+01 -9.11431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44869e+04 -1.53276e+04 -1.25503e+05 3.18796e+04 -9.36237e+04 Temperature Pressure (bar) Constr. rmsd 3.04944e+02 7.81900e+01 2.00699e-04 DD step 30416499 load imb.: force 18.1% Step Time Lambda 30416500 608330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26175e+03 1.22412e+04 4.78784e+01 7.43240e+01 -9.13988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44506e+04 -1.53179e+04 -1.25542e+05 3.13133e+04 -9.42288e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 2.19984e+01 1.75075e-04 DD step 30416999 load imb.: force 19.0% Step Time Lambda 30417000 608340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09959e+03 1.23352e+04 2.10905e+01 5.46109e+01 -9.12001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44192e+04 -1.54714e+04 -1.25580e+05 3.17619e+04 -9.38184e+04 Temperature Pressure (bar) Constr. rmsd 3.03819e+02 -6.85064e+00 1.94070e-04 DD step 30417499 load imb.: force 21.0% Step Time Lambda 30417500 608350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94454e+03 1.23184e+04 3.59632e+01 7.70658e+01 -9.11071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44601e+04 -1.53778e+04 -1.25569e+05 3.16628e+04 -9.39062e+04 Temperature Pressure (bar) Constr. rmsd 3.02870e+02 4.26780e+01 2.02492e-04 DD step 30417999 load imb.: force 20.5% Step Time Lambda 30418000 608360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09393e+03 1.23008e+04 1.95087e+01 5.76876e+01 -9.11060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42198e+04 -1.52867e+04 -1.25141e+05 3.14202e+04 -9.37203e+04 Temperature Pressure (bar) Constr. rmsd 3.00549e+02 -3.01271e+01 2.06204e-04 DD step 30418499 load imb.: force 18.5% Step Time Lambda 30418500 608370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14605e+03 1.25437e+04 2.27665e+01 4.37764e+01 -9.05372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48408e+04 -1.52711e+04 -1.24893e+05 3.12767e+04 -9.36160e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 7.28556e+01 2.05190e-04 DD step 30418999 load imb.: force 20.1% Step Time Lambda 30419000 608380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91831e+03 1.24135e+04 2.27878e+01 7.60909e+01 -9.09147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47393e+04 -1.52625e+04 -1.25486e+05 3.11495e+04 -9.43364e+04 Temperature Pressure (bar) Constr. rmsd 2.97960e+02 6.69656e+01 2.02069e-04 DD step 30419499 load imb.: force 20.7% Step Time Lambda 30419500 608390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12694e+03 1.20991e+04 2.95077e+01 7.17995e+01 -9.08358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47758e+04 -1.51919e+04 -1.25476e+05 3.15216e+04 -9.39546e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 -4.01334e+01 1.97354e-04 DD step 30419999 load imb.: force 19.1% Step Time Lambda 30420000 608400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92304e+03 1.24419e+04 2.55334e+01 5.56681e+01 -9.06350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49469e+04 -1.52759e+04 -1.25412e+05 3.12346e+04 -9.41769e+04 Temperature Pressure (bar) Constr. rmsd 2.98775e+02 -1.16626e+02 1.93751e-04 DD step 30420499 load imb.: force 18.8% Step Time Lambda 30420500 608410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16931e+03 1.25226e+04 2.48093e+01 8.41827e+01 -9.14306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49306e+04 -1.55239e+04 -1.26084e+05 3.11064e+04 -9.49778e+04 Temperature Pressure (bar) Constr. rmsd 2.97548e+02 5.78451e+01 1.87598e-04 DD step 30420999 load imb.: force 19.9% Step Time Lambda 30421000 608420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95684e+03 1.22623e+04 3.66642e+01 7.04104e+01 -9.10600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45235e+04 -1.52416e+04 -1.25499e+05 3.15382e+04 -9.39607e+04 Temperature Pressure (bar) Constr. rmsd 3.01678e+02 -3.79302e+01 1.97937e-04 DD step 30421499 load imb.: force 17.8% Step Time Lambda 30421500 608430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15864e+03 1.24865e+04 2.58598e+01 5.39005e+01 -9.11939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50105e+04 -1.52982e+04 -1.25778e+05 3.14816e+04 -9.42961e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 -5.86998e+01 1.99620e-04 DD step 30421999 load imb.: force 17.4% Step Time Lambda 30422000 608440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15671e+03 1.24073e+04 2.73279e+01 6.48330e+01 -9.03857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46160e+04 -1.53683e+04 -1.24714e+05 3.09405e+04 -9.37733e+04 Temperature Pressure (bar) Constr. rmsd 2.95961e+02 -1.77401e+02 1.87592e-04 DD step 30422499 load imb.: force 21.7% Step Time Lambda 30422500 608450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11049e+03 1.21945e+04 3.28869e+01 6.70971e+01 -9.08997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45424e+04 -1.53562e+04 -1.25393e+05 3.10920e+04 -9.43014e+04 Temperature Pressure (bar) Constr. rmsd 2.97410e+02 -4.08364e+01 1.95367e-04 DD step 30422999 load imb.: force 20.1% Step Time Lambda 30423000 608460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96322e+03 1.22184e+04 2.82026e+01 7.40795e+01 -9.11080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46463e+04 -1.51585e+04 -1.25629e+05 3.16119e+04 -9.40170e+04 Temperature Pressure (bar) Constr. rmsd 3.02383e+02 5.64557e+01 1.95777e-04 DD step 30423499 load imb.: force 17.3% Step Time Lambda 30423500 608470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09985e+03 1.22028e+04 4.00260e+01 8.75144e+01 -9.11196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37714e+04 -1.51988e+04 -1.24660e+05 3.12315e+04 -9.34281e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 -2.34091e+00 1.90381e-04 DD step 30423999 load imb.: force 16.7% Step Time Lambda 30424000 608480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02727e+03 1.23623e+04 3.76590e+01 6.55162e+01 -9.12351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45780e+04 -1.52505e+04 -1.25571e+05 3.14587e+04 -9.41122e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 -8.84155e+00 1.97422e-04 DD step 30424499 load imb.: force 22.4% Step Time Lambda 30424500 608490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11919e+03 1.23587e+04 1.55136e+01 7.24148e+01 -9.18212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51187e+04 -1.53745e+04 -1.26749e+05 3.14383e+04 -9.53102e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 -4.75671e+01 1.99245e-04 DD step 30424999 load imb.: force 16.3% Step Time Lambda 30425000 608500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88722e+03 1.21448e+04 1.97401e+01 7.62120e+01 -9.11590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45204e+04 -1.51031e+04 -1.25655e+05 3.13670e+04 -9.42875e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 2.08691e+01 2.12096e-04 DD step 30425499 load imb.: force 18.0% Step Time Lambda 30425500 608510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96900e+03 1.22628e+04 4.07342e+01 7.87327e+01 -9.13032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44343e+04 -1.52002e+04 -1.25586e+05 3.13126e+04 -9.42738e+04 Temperature Pressure (bar) Constr. rmsd 2.99521e+02 7.22584e+01 1.98717e-04 DD step 30425999 load imb.: force 20.0% Step Time Lambda 30426000 608520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09952e+03 1.24217e+04 3.36524e+01 5.08155e+01 -9.07278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56622e+04 -1.53106e+04 -1.26095e+05 3.13682e+04 -9.47267e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 1.12471e+02 1.91690e-04 DD step 30426499 load imb.: force 18.8% Step Time Lambda 30426500 608530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18666e+03 1.22243e+04 3.68642e+01 6.18900e+01 -9.09248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49106e+04 -1.53973e+04 -1.25723e+05 3.09837e+04 -9.47393e+04 Temperature Pressure (bar) Constr. rmsd 2.96375e+02 6.73145e+01 1.89882e-04 DD step 30426999 load imb.: force 20.8% Step Time Lambda 30427000 608540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92495e+03 1.23517e+04 3.24783e+01 5.09788e+01 -9.11426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48125e+04 -1.52159e+04 -1.25811e+05 3.14297e+04 -9.43812e+04 Temperature Pressure (bar) Constr. rmsd 3.00640e+02 -2.14945e+01 1.93047e-04 DD step 30427499 load imb.: force 17.8% Step Time Lambda 30427500 608550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09333e+03 1.21313e+04 2.39823e+01 7.87474e+01 -9.08793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51129e+04 -1.53198e+04 -1.25985e+05 3.08574e+04 -9.51273e+04 Temperature Pressure (bar) Constr. rmsd 2.95166e+02 -6.29422e+01 1.96998e-04 DD step 30427999 load imb.: force 19.4% Step Time Lambda 30428000 608560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06372e+03 1.22050e+04 2.53253e+01 8.08516e+01 -9.05826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50213e+04 -1.53036e+04 -1.25533e+05 3.16784e+04 -9.38541e+04 Temperature Pressure (bar) Constr. rmsd 3.03020e+02 -4.27707e+01 1.96997e-04 DD step 30428499 load imb.: force 19.7% Step Time Lambda 30428500 608570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28303e+03 1.22103e+04 3.15513e+01 6.71921e+01 -9.13958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47763e+04 -1.53133e+04 -1.25893e+05 3.12515e+04 -9.46418e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 1.85458e+01 1.90460e-04 DD step 30428999 load imb.: force 19.0% Step Time Lambda 30429000 608580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14610e+03 1.21481e+04 3.56492e+01 6.82092e+01 -9.14157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41733e+04 -1.52977e+04 -1.25489e+05 3.13017e+04 -9.41869e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 -1.61422e+01 1.87798e-04 DD step 30429499 load imb.: force 19.7% Step Time Lambda 30429500 608590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03605e+03 1.22620e+04 1.77027e+01 7.17870e+01 -9.05726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51052e+04 -1.52695e+04 -1.25560e+05 3.16752e+04 -9.38845e+04 Temperature Pressure (bar) Constr. rmsd 3.02989e+02 1.47142e+01 1.87560e-04 DD step 30429999 load imb.: force 19.0% Step Time Lambda 30430000 608600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01441e+03 1.23230e+04 3.97406e+01 7.84981e+01 -9.08202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54902e+04 -1.53845e+04 -1.26239e+05 3.15047e+04 -9.47346e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 5.31064e+01 2.03104e-04 DD step 30430499 load imb.: force 19.5% Step Time Lambda 30430500 608610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01364e+03 1.23225e+04 4.12161e+01 4.88179e+01 -9.14124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47203e+04 -1.51010e+04 -1.25808e+05 3.11973e+04 -9.46103e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 3.54179e+01 1.92564e-04 DD step 30430999 load imb.: force 21.0% Step Time Lambda 30431000 608620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23977e+03 1.20391e+04 2.14877e+01 4.48575e+01 -9.14046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42264e+04 -1.52188e+04 -1.25505e+05 3.15399e+04 -9.39647e+04 Temperature Pressure (bar) Constr. rmsd 3.01694e+02 -4.14468e+01 1.89710e-04 DD step 30431499 load imb.: force 20.0% Step Time Lambda 30431500 608630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22683e+03 1.24041e+04 2.02445e+01 6.11301e+01 -9.04636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49186e+04 -1.54274e+04 -1.25097e+05 3.11821e+04 -9.39152e+04 Temperature Pressure (bar) Constr. rmsd 2.98272e+02 1.04156e+01 1.92723e-04 DD step 30431999 load imb.: force 20.2% Step Time Lambda 30432000 608640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91830e+03 1.19660e+04 2.94669e+01 4.05101e+01 -9.08794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44879e+04 -1.50629e+04 -1.25476e+05 3.15759e+04 -9.39001e+04 Temperature Pressure (bar) Constr. rmsd 3.02039e+02 1.70241e+02 2.01046e-04 DD step 30432499 load imb.: force 16.6% Step Time Lambda 30432500 608650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04746e+03 1.23203e+04 2.21153e+01 5.09997e+01 -9.10301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52121e+04 -1.53799e+04 -1.26181e+05 3.18579e+04 -9.43233e+04 Temperature Pressure (bar) Constr. rmsd 3.04736e+02 -1.42641e+01 1.89113e-04 DD step 30432999 load imb.: force 20.2% Step Time Lambda 30433000 608660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04720e+03 1.24105e+04 2.51298e+01 5.92822e+01 -9.09543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54219e+04 -1.55314e+04 -1.26366e+05 3.17785e+04 -9.45871e+04 Temperature Pressure (bar) Constr. rmsd 3.03977e+02 2.82182e+01 1.94122e-04 DD step 30433499 load imb.: force 22.1% Step Time Lambda 30433500 608670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94943e+03 1.22997e+04 3.48606e+01 6.41263e+01 -9.09419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48717e+04 -1.54328e+04 -1.25898e+05 3.10260e+04 -9.48723e+04 Temperature Pressure (bar) Constr. rmsd 2.96779e+02 -3.63660e+00 1.92728e-04 DD step 30433999 load imb.: force 18.1% Step Time Lambda 30434000 608680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02922e+03 1.22631e+04 3.79850e+01 8.33485e+01 -9.10859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47311e+04 -1.52360e+04 -1.25639e+05 3.12070e+04 -9.44324e+04 Temperature Pressure (bar) Constr. rmsd 2.98510e+02 -2.11240e+01 1.94690e-04 DD step 30434499 load imb.: force 18.0% Step Time Lambda 30434500 608690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96033e+03 1.23902e+04 3.14605e+01 6.18654e+01 -9.09321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50680e+04 -1.52132e+04 -1.25769e+05 3.10350e+04 -9.47344e+04 Temperature Pressure (bar) Constr. rmsd 2.96865e+02 -5.48011e+01 1.93115e-04 DD step 30434999 load imb.: force 19.4% Step Time Lambda 30435000 608700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90342e+03 1.22493e+04 3.15834e+01 7.77487e+01 -9.10263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53686e+04 -1.52868e+04 -1.26420e+05 3.13072e+04 -9.51124e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 -2.83838e+01 1.92349e-04 DD step 30435499 load imb.: force 20.1% Step Time Lambda 30435500 608710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96122e+03 1.22380e+04 2.59328e+01 5.60449e+01 -9.05407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56803e+04 -1.53046e+04 -1.26244e+05 3.11277e+04 -9.51166e+04 Temperature Pressure (bar) Constr. rmsd 2.97752e+02 7.60063e+01 1.83223e-04 DD step 30435999 load imb.: force 18.8% Step Time Lambda 30436000 608720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98576e+03 1.22486e+04 2.08408e+01 5.56384e+01 -9.10882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45379e+04 -1.50948e+04 -1.25410e+05 3.13442e+04 -9.40658e+04 Temperature Pressure (bar) Constr. rmsd 2.99823e+02 1.85129e+01 1.91341e-04 DD step 30436499 load imb.: force 22.4% Step Time Lambda 30436500 608730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93659e+03 1.21791e+04 2.63394e+01 5.23665e+01 -9.15920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49735e+04 -1.51020e+04 -1.26473e+05 3.14218e+04 -9.50514e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 7.59872e+01 2.09990e-04 DD step 30436999 load imb.: force 18.7% Step Time Lambda 30437000 608740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06708e+03 1.22626e+04 1.78051e+01 5.85186e+01 -9.11324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45402e+04 -1.52256e+04 -1.25492e+05 3.11820e+04 -9.43101e+04 Temperature Pressure (bar) Constr. rmsd 2.98271e+02 5.88904e+01 1.94722e-04 DD step 30437499 load imb.: force 23.4% Step Time Lambda 30437500 608750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87144e+03 1.20312e+04 2.29096e+01 7.49503e+01 -9.11564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45201e+04 -1.50633e+04 -1.25739e+05 3.18146e+04 -9.39248e+04 Temperature Pressure (bar) Constr. rmsd 3.04322e+02 -5.04701e+01 1.98076e-04 DD step 30437999 load imb.: force 17.8% Step Time Lambda 30438000 608760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94298e+03 1.21499e+04 2.99918e+01 6.17846e+01 -9.08966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52149e+04 -1.52942e+04 -1.26221e+05 3.12308e+04 -9.49903e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 3.64786e+01 2.10532e-04 DD step 30438499 load imb.: force 17.5% Step Time Lambda 30438500 608770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90276e+03 1.23873e+04 3.80475e+01 6.38826e+01 -9.04971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47079e+04 -1.51267e+04 -1.24940e+05 3.14584e+04 -9.34813e+04 Temperature Pressure (bar) Constr. rmsd 3.00915e+02 2.05642e+01 1.91088e-04 DD step 30438999 load imb.: force 19.3% Step Time Lambda 30439000 608780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88047e+03 1.21618e+04 4.36169e+01 5.52017e+01 -9.11228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46415e+04 -1.52786e+04 -1.25902e+05 3.15745e+04 -9.43274e+04 Temperature Pressure (bar) Constr. rmsd 3.02025e+02 -6.27592e+01 2.08476e-04 DD step 30439499 load imb.: force 21.9% Step Time Lambda 30439500 608790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03647e+03 1.22249e+04 2.11792e+01 9.11262e+01 -9.10904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48316e+04 -1.53118e+04 -1.25860e+05 3.13044e+04 -9.45557e+04 Temperature Pressure (bar) Constr. rmsd 2.99442e+02 -6.02372e+01 1.99985e-04 DD step 30439999 load imb.: force 21.0% Step Time Lambda 30440000 608800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02641e+03 1.25218e+04 3.00081e+01 6.06544e+01 -9.15291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52028e+04 -1.53379e+04 -1.26431e+05 3.11095e+04 -9.53214e+04 Temperature Pressure (bar) Constr. rmsd 2.97578e+02 2.12792e+01 1.86645e-04 DD step 30440499 load imb.: force 20.2% Step Time Lambda 30440500 608810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98484e+03 1.23770e+04 1.73949e+01 5.58578e+01 -9.11824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45688e+04 -1.52597e+04 -1.25576e+05 3.13639e+04 -9.42120e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 -8.10346e+00 1.97215e-04 DD step 30440999 load imb.: force 19.6% Step Time Lambda 30441000 608820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95312e+03 1.24036e+04 2.64964e+01 6.23848e+01 -9.10250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50751e+04 -1.52456e+04 -1.25900e+05 3.15232e+04 -9.43770e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 -4.02642e+01 2.05847e-04 DD step 30441499 load imb.: force 19.1% Step Time Lambda 30441500 608830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02766e+03 1.21850e+04 1.78732e+01 6.19597e+01 -9.13341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48536e+04 -1.51280e+04 -1.26023e+05 3.17431e+04 -9.42801e+04 Temperature Pressure (bar) Constr. rmsd 3.03638e+02 -1.76503e+01 1.91349e-04 DD step 30441999 load imb.: force 18.2% Step Time Lambda 30442000 608840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15741e+03 1.23380e+04 2.95361e+01 8.54796e+01 -9.11138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45688e+04 -1.53139e+04 -1.25386e+05 3.13853e+04 -9.40006e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 -7.80578e+01 1.97849e-04 DD step 30442499 load imb.: force 19.3% Step Time Lambda 30442500 608850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22798e+03 1.22257e+04 2.29731e+01 7.59360e+01 -9.12626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45601e+04 -1.52807e+04 -1.25551e+05 3.12491e+04 -9.43017e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 1.10621e+01 1.89739e-04 DD step 30442999 load imb.: force 17.3% Step Time Lambda 30443000 608860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09370e+03 1.21108e+04 1.96376e+01 6.67462e+01 -9.15100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46604e+04 -1.52403e+04 -1.26120e+05 3.09123e+04 -9.52076e+04 Temperature Pressure (bar) Constr. rmsd 2.95691e+02 -9.55982e+01 1.94285e-04 DD step 30443499 load imb.: force 20.7% Step Time Lambda 30443500 608870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06604e+03 1.22514e+04 4.27949e+01 9.10493e+01 -9.10840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49272e+04 -1.53080e+04 -1.25868e+05 3.13978e+04 -9.44701e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 4.23033e+01 1.96541e-04 DD step 30443999 load imb.: force 17.2% Step Time Lambda 30444000 608880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91634e+03 1.23598e+04 2.60434e+01 6.61566e+01 -9.12124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46999e+04 -1.52960e+04 -1.25840e+05 3.17490e+04 -9.40910e+04 Temperature Pressure (bar) Constr. rmsd 3.03695e+02 -2.23022e+01 2.00633e-04 DD step 30444499 load imb.: force 19.4% Step Time Lambda 30444500 608890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00725e+03 1.21604e+04 2.66506e+01 8.25597e+01 -9.10296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47652e+04 -1.51713e+04 -1.25689e+05 3.10956e+04 -9.45936e+04 Temperature Pressure (bar) Constr. rmsd 2.97444e+02 -7.50148e+01 1.96743e-04 DD step 30444999 load imb.: force 17.8% Step Time Lambda 30445000 608900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10825e+03 1.21057e+04 2.03996e+01 4.63530e+01 -9.14407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45901e+04 -1.52660e+04 -1.26016e+05 3.13310e+04 -9.46852e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 -2.42902e+01 2.00847e-04 DD step 30445499 load imb.: force 17.8% Step Time Lambda 30445500 608910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15174e+03 1.22646e+04 3.31674e+01 5.89441e+01 -9.10980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55034e+04 -1.53859e+04 -1.26479e+05 3.16430e+04 -9.48359e+04 Temperature Pressure (bar) Constr. rmsd 3.02681e+02 9.72454e+01 1.91229e-04 DD step 30445999 load imb.: force 17.8% Step Time Lambda 30446000 608920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07984e+03 1.22811e+04 3.06469e+01 6.36926e+01 -9.12303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49152e+04 -1.53407e+04 -1.26031e+05 3.14901e+04 -9.45409e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 3.33764e+01 1.91767e-04 DD step 30446499 load imb.: force 19.4% Step Time Lambda 30446500 608930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07228e+03 1.20750e+04 2.48712e+01 5.62775e+01 -9.09148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49361e+04 -1.51427e+04 -1.25765e+05 3.10856e+04 -9.46796e+04 Temperature Pressure (bar) Constr. rmsd 2.97349e+02 1.66485e+01 1.90353e-04 DD step 30446999 load imb.: force 16.3% Step Time Lambda 30447000 608940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07521e+03 1.21398e+04 3.37510e+01 6.82372e+01 -9.11848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49635e+04 -1.52822e+04 -1.26113e+05 3.10654e+04 -9.50480e+04 Temperature Pressure (bar) Constr. rmsd 2.97156e+02 -6.80133e+01 1.94959e-04 DD step 30447499 load imb.: force 18.7% Step Time Lambda 30447500 608950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16378e+03 1.21360e+04 3.12803e+01 6.51041e+01 -9.11551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50075e+04 -1.52221e+04 -1.25989e+05 3.16254e+04 -9.43632e+04 Temperature Pressure (bar) Constr. rmsd 3.02512e+02 -9.55790e+00 2.07464e-04 DD step 30447999 load imb.: force 16.5% Step Time Lambda 30448000 608960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10488e+03 1.23407e+04 2.70346e+01 7.69064e+01 -9.09948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46531e+04 -1.52827e+04 -1.25381e+05 3.10822e+04 -9.42990e+04 Temperature Pressure (bar) Constr. rmsd 2.97316e+02 3.73527e+01 1.92672e-04 DD step 30448499 load imb.: force 19.2% Step Time Lambda 30448500 608970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18768e+03 1.23257e+04 3.75516e+01 7.41371e+01 -9.07008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48793e+04 -1.52345e+04 -1.25190e+05 3.09506e+04 -9.42389e+04 Temperature Pressure (bar) Constr. rmsd 2.96058e+02 6.06991e+01 1.81758e-04 DD step 30448999 load imb.: force 19.5% Step Time Lambda 30449000 608980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97465e+03 1.23024e+04 2.85415e+01 6.68289e+01 -9.09166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47560e+04 -1.51941e+04 -1.25494e+05 3.12486e+04 -9.42457e+04 Temperature Pressure (bar) Constr. rmsd 2.98908e+02 1.90713e+01 1.94065e-04 DD step 30449499 load imb.: force 24.1% Step Time Lambda 30449500 608990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87692e+03 1.22778e+04 3.41996e+01 6.57773e+01 -9.13346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53423e+04 -1.52996e+04 -1.26722e+05 3.12616e+04 -9.54602e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 -5.36911e+01 1.93839e-04 DD step 30449999 load imb.: force 19.0% Step Time Lambda 30450000 609000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11061e+03 1.22552e+04 3.04572e+01 7.34645e+01 -9.12888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46603e+04 -1.53870e+04 -1.25866e+05 3.07983e+04 -9.50679e+04 Temperature Pressure (bar) Constr. rmsd 2.94601e+02 2.62744e+01 2.01776e-04 DD step 30450499 load imb.: force 19.6% Step Time Lambda 30450500 609010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92384e+03 1.21723e+04 2.86938e+01 4.61496e+01 -9.09123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41461e+04 -1.52099e+04 -1.25097e+05 3.12478e+04 -9.38495e+04 Temperature Pressure (bar) Constr. rmsd 2.98900e+02 -4.41888e+01 1.96093e-04 DD step 30450999 load imb.: force 18.9% Step Time Lambda 30451000 609020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28592e+03 1.24799e+04 2.78107e+01 5.09567e+01 -9.11191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48144e+04 -1.54995e+04 -1.25588e+05 3.16407e+04 -9.39478e+04 Temperature Pressure (bar) Constr. rmsd 3.02658e+02 -2.84074e-01 2.01434e-04 DD step 30451499 load imb.: force 22.9% Step Time Lambda 30451500 609030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00370e+03 1.24089e+04 2.83777e+01 4.92866e+01 -9.08988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52031e+04 -1.53235e+04 -1.25935e+05 3.10735e+04 -9.48617e+04 Temperature Pressure (bar) Constr. rmsd 2.97233e+02 -3.74761e+01 1.87717e-04 DD step 30451999 load imb.: force 18.8% Step Time Lambda 30452000 609040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96333e+03 1.24271e+04 2.99106e+01 5.67779e+01 -9.07140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47350e+04 -1.52600e+04 -1.25232e+05 3.10332e+04 -9.41988e+04 Temperature Pressure (bar) Constr. rmsd 2.96848e+02 -2.31846e+01 1.86336e-04 DD step 30452499 load imb.: force 19.8% Step Time Lambda 30452500 609050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92117e+03 1.23761e+04 3.66655e+01 6.94616e+01 -9.10980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53954e+04 -1.53235e+04 -1.26413e+05 3.09256e+04 -9.54879e+04 Temperature Pressure (bar) Constr. rmsd 2.95818e+02 3.44883e+01 1.98382e-04 DD step 30452999 load imb.: force 19.7% Step Time Lambda 30453000 609060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26988e+03 1.21879e+04 3.30755e+01 5.93405e+01 -9.09415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45120e+04 -1.52048e+04 -1.25108e+05 3.17397e+04 -9.33685e+04 Temperature Pressure (bar) Constr. rmsd 3.03606e+02 8.29299e+01 1.95594e-04 DD step 30453499 load imb.: force 18.7% Step Time Lambda 30453500 609070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05343e+03 1.22824e+04 2.39739e+01 8.79796e+01 -9.03714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51114e+04 -1.52548e+04 -1.25290e+05 3.12244e+04 -9.40655e+04 Temperature Pressure (bar) Constr. rmsd 2.98677e+02 4.66805e+01 1.94370e-04 DD step 30453999 load imb.: force 20.5% Step Time Lambda 30454000 609080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18438e+03 1.22168e+04 2.72655e+01 5.65136e+01 -9.13074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51340e+04 -1.52854e+04 -1.26242e+05 3.08573e+04 -9.53845e+04 Temperature Pressure (bar) Constr. rmsd 2.95165e+02 5.43917e+00 1.98561e-04 DD step 30454499 load imb.: force 17.9% Step Time Lambda 30454500 609090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91526e+03 1.23287e+04 1.46006e+01 5.29769e+01 -9.01441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52668e+04 -1.53358e+04 -1.25435e+05 3.11812e+04 -9.42539e+04 Temperature Pressure (bar) Constr. rmsd 2.98264e+02 5.49650e+01 1.90999e-04 DD step 30454999 load imb.: force 17.4% Step Time Lambda 30455000 609100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99480e+03 1.21862e+04 2.26008e+01 5.63401e+01 -9.09610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48239e+04 -1.52582e+04 -1.25783e+05 3.05858e+04 -9.51974e+04 Temperature Pressure (bar) Constr. rmsd 2.92568e+02 -1.04687e+02 2.02614e-04 DD step 30455499 load imb.: force 20.1% Step Time Lambda 30455500 609110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97093e+03 1.20056e+04 3.58855e+01 5.22458e+01 -9.17856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46284e+04 -1.49310e+04 -1.26280e+05 3.16601e+04 -9.46203e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 -7.20685e+00 1.96690e-04 DD step 30455999 load imb.: force 18.7% Step Time Lambda 30456000 609120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85880e+03 1.21131e+04 3.22734e+01 5.14183e+01 -9.06699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43765e+04 -1.51753e+04 -1.25166e+05 3.17174e+04 -9.34488e+04 Temperature Pressure (bar) Constr. rmsd 3.03393e+02 -6.29429e+01 1.97445e-04 DD step 30456499 load imb.: force 23.3% Step Time Lambda 30456500 609130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09275e+03 1.22853e+04 2.95389e+01 8.22099e+01 -9.16861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43407e+04 -1.50938e+04 -1.25631e+05 3.14615e+04 -9.41692e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 -3.52432e+01 1.97349e-04 DD step 30456999 load imb.: force 17.5% Step Time Lambda 30457000 609140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14140e+03 1.22944e+04 3.45339e+01 4.55768e+01 -9.12841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53276e+04 -1.53763e+04 -1.26472e+05 3.06707e+04 -9.58013e+04 Temperature Pressure (bar) Constr. rmsd 2.93380e+02 9.07514e+01 2.01576e-04 DD step 30457499 load imb.: force 19.8% Step Time Lambda 30457500 609150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00278e+03 1.24352e+04 2.29515e+01 6.37703e+01 -9.13748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48813e+04 -1.53856e+04 -1.26117e+05 3.13694e+04 -9.47476e+04 Temperature Pressure (bar) Constr. rmsd 3.00063e+02 -3.78966e+01 1.88826e-04 DD step 30457999 load imb.: force 17.3% Step Time Lambda 30458000 609160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26886e+03 1.21509e+04 3.22156e+01 6.51056e+01 -9.17703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46600e+04 -1.50723e+04 -1.25986e+05 3.12781e+04 -9.47075e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 -2.70416e+01 1.95651e-04 DD step 30458499 load imb.: force 18.2% Step Time Lambda 30458500 609170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08327e+03 1.20665e+04 2.04133e+01 5.18981e+01 -9.13484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48849e+04 -1.53428e+04 -1.26354e+05 3.19601e+04 -9.43939e+04 Temperature Pressure (bar) Constr. rmsd 3.05713e+02 -6.58002e+00 2.07352e-04 DD step 30458999 load imb.: force 17.4% Step Time Lambda 30459000 609180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05189e+03 1.22470e+04 1.96814e+01 6.50920e+01 -9.09429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45496e+04 -1.50626e+04 -1.25171e+05 3.14067e+04 -9.37648e+04 Temperature Pressure (bar) Constr. rmsd 3.00420e+02 -1.67650e+00 1.82182e-04 DD step 30459499 load imb.: force 19.0% Step Time Lambda 30459500 609190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27149e+03 1.22956e+04 2.93778e+01 6.59045e+01 -9.14599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47568e+04 -1.53788e+04 -1.25933e+05 3.17319e+04 -9.42012e+04 Temperature Pressure (bar) Constr. rmsd 3.03531e+02 7.79519e+00 2.00887e-04 DD step 30459999 load imb.: force 19.1% Step Time Lambda 30460000 609200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96058e+03 1.23781e+04 3.53278e+01 9.08831e+01 -9.12341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48717e+04 -1.54273e+04 -1.26068e+05 3.16665e+04 -9.44018e+04 Temperature Pressure (bar) Constr. rmsd 3.02905e+02 -1.62657e+01 1.96753e-04 DD step 30460499 load imb.: force 18.1% Step Time Lambda 30460500 609210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17223e+03 1.22960e+04 1.71230e+01 7.17759e+01 -9.13707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45905e+04 -1.52439e+04 -1.25648e+05 3.16133e+04 -9.40347e+04 Temperature Pressure (bar) Constr. rmsd 3.02396e+02 -3.06016e+01 1.94991e-04 DD step 30460999 load imb.: force 21.2% Step Time Lambda 30461000 609220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21755e+03 1.22947e+04 3.59480e+01 5.26660e+01 -9.13649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45203e+04 -1.53703e+04 -1.25655e+05 3.13296e+04 -9.43252e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 -4.16166e+00 2.03157e-04 DD step 30461499 load imb.: force 19.1% Step Time Lambda 30461500 609230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92370e+03 1.21659e+04 4.73726e+01 5.36335e+01 -9.19040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41511e+04 -1.50672e+04 -1.25932e+05 3.08405e+04 -9.50911e+04 Temperature Pressure (bar) Constr. rmsd 2.95004e+02 -4.21524e+01 2.04351e-04 DD step 30461999 load imb.: force 19.4% Step Time Lambda 30462000 609240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88092e+03 1.26099e+04 2.52451e+01 5.47580e+01 -9.15983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53699e+04 -1.54174e+04 -1.26815e+05 3.12032e+04 -9.56116e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 -3.21039e+01 1.95287e-04 DD step 30462499 load imb.: force 20.1% Step Time Lambda 30462500 609250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15979e+03 1.23094e+04 2.60393e+01 4.96242e+01 -9.11765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50981e+04 -1.53554e+04 -1.26085e+05 3.13305e+04 -9.47547e+04 Temperature Pressure (bar) Constr. rmsd 2.99691e+02 7.68334e+01 1.88605e-04 DD step 30462999 load imb.: force 20.8% Step Time Lambda 30463000 609260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17117e+03 1.21563e+04 3.55348e+01 6.05638e+01 -9.14551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.52476e+04 -1.26078e+05 3.13937e+04 -9.46842e+04 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 -1.95564e+00 2.00084e-04 DD step 30463499 load imb.: force 22.4% Step Time Lambda 30463500 609270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08719e+03 1.22221e+04 2.42008e+01 7.04217e+01 -9.15095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45881e+04 -1.52291e+04 -1.25923e+05 3.13990e+04 -9.45237e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 -8.22179e+01 1.99580e-04 DD step 30463999 load imb.: force 23.1% Step Time Lambda 30464000 609280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15193e+03 1.22607e+04 3.82597e+01 6.34232e+01 -9.11104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47300e+04 -1.52893e+04 -1.25615e+05 3.14336e+04 -9.41817e+04 Temperature Pressure (bar) Constr. rmsd 3.00678e+02 -1.27226e+02 1.97031e-04 DD step 30464499 load imb.: force 19.3% Step Time Lambda 30464500 609290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10587e+03 1.23432e+04 2.89424e+01 6.69064e+01 -9.14471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49842e+04 -1.53708e+04 -1.26257e+05 3.12842e+04 -9.49729e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 -6.63879e+01 1.97927e-04 DD step 30464999 load imb.: force 22.5% Step Time Lambda 30465000 609300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15363e+03 1.23283e+04 5.04023e+01 6.05074e+01 -9.19060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51299e+04 -1.53890e+04 -1.26832e+05 3.13329e+04 -9.54991e+04 Temperature Pressure (bar) Constr. rmsd 2.99715e+02 -5.21839e+01 2.00830e-04 DD step 30465499 load imb.: force 19.9% Step Time Lambda 30465500 609310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08865e+03 1.23163e+04 4.10607e+01 6.18067e+01 -9.16080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48057e+04 -1.51708e+04 -1.26077e+05 3.13672e+04 -9.47094e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 -3.64729e+01 1.97766e-04 DD step 30465999 load imb.: force 20.2% Step Time Lambda 30466000 609320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01666e+03 1.22689e+04 3.72840e+01 6.64527e+01 -9.16253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45627e+04 -1.52987e+04 -1.26097e+05 3.13013e+04 -9.47961e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 -4.74459e+01 1.99938e-04 DD step 30466499 load imb.: force 17.9% Step Time Lambda 30466500 609330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16815e+03 1.22048e+04 3.23568e+01 7.51010e+01 -9.09929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47228e+04 -1.53228e+04 -1.25558e+05 3.17156e+04 -9.38425e+04 Temperature Pressure (bar) Constr. rmsd 3.03375e+02 -1.22375e+00 1.88997e-04 DD step 30466999 load imb.: force 19.3% Step Time Lambda 30467000 609340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03629e+03 1.23373e+04 3.34174e+01 6.04574e+01 -9.07443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49691e+04 -1.54098e+04 -1.25656e+05 3.16978e+04 -9.39580e+04 Temperature Pressure (bar) Constr. rmsd 3.03205e+02 -1.53799e+01 1.93863e-04 DD step 30467499 load imb.: force 20.5% Step Time Lambda 30467500 609350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16920e+03 1.23121e+04 4.19520e+01 7.52544e+01 -9.12936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46883e+04 -1.53461e+04 -1.25729e+05 3.11429e+04 -9.45866e+04 Temperature Pressure (bar) Constr. rmsd 2.97897e+02 -4.03447e+01 1.84316e-04 DD step 30467999 load imb.: force 19.8% Step Time Lambda 30468000 609360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16522e+03 1.22347e+04 3.16634e+01 6.35562e+01 -9.16062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48543e+04 -1.53278e+04 -1.26293e+05 3.16631e+04 -9.46300e+04 Temperature Pressure (bar) Constr. rmsd 3.02873e+02 2.28640e+01 2.00121e-04 DD step 30468499 load imb.: force 19.4% Step Time Lambda 30468500 609370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97985e+03 1.21284e+04 2.55964e+01 4.37396e+01 -9.13830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45370e+04 -1.51627e+04 -1.25905e+05 3.14745e+04 -9.44307e+04 Temperature Pressure (bar) Constr. rmsd 3.01069e+02 3.29849e+01 1.91807e-04 DD step 30468999 load imb.: force 20.5% Step Time Lambda 30469000 609380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03093e+03 1.26100e+04 4.20328e+01 5.33463e+01 -9.09034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58901e+04 -1.55825e+04 -1.26640e+05 3.14515e+04 -9.51883e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 1.20062e+01 1.99817e-04 DD step 30469499 load imb.: force 22.7% Step Time Lambda 30469500 609390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99890e+03 1.23325e+04 3.56018e+01 8.04946e+01 -9.14520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50473e+04 -1.53373e+04 -1.26389e+05 3.10813e+04 -9.53078e+04 Temperature Pressure (bar) Constr. rmsd 2.97308e+02 5.49389e+01 1.80997e-04 DD step 30469999 load imb.: force 21.1% Step Time Lambda 30470000 609400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99822e+03 1.24667e+04 3.20056e+01 5.73886e+01 -9.13452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45123e+04 -1.53289e+04 -1.25632e+05 3.13276e+04 -9.43045e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 -2.29148e+00 1.85193e-04 DD step 30470499 load imb.: force 20.5% Step Time Lambda 30470500 609410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92360e+03 1.21347e+04 3.40724e+01 6.11219e+01 -9.12069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46025e+04 -1.52069e+04 -1.25863e+05 3.12553e+04 -9.46075e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 -1.05469e+01 1.84989e-04 DD step 30470999 load imb.: force 19.5% Step Time Lambda 30471000 609420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03743e+03 1.22354e+04 1.62907e+01 6.01877e+01 -9.17384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44333e+04 -1.52032e+04 -1.26026e+05 3.17630e+04 -9.42626e+04 Temperature Pressure (bar) Constr. rmsd 3.03828e+02 -8.82816e+01 1.98187e-04 DD step 30471499 load imb.: force 18.0% Step Time Lambda 30471500 609430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08808e+03 1.21351e+04 2.88346e+01 5.73568e+01 -9.08646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44122e+04 -1.51545e+04 -1.25122e+05 3.18057e+04 -9.33162e+04 Temperature Pressure (bar) Constr. rmsd 3.04237e+02 -4.95989e+01 1.98587e-04 DD step 30471999 load imb.: force 17.4% Step Time Lambda 30472000 609440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98181e+03 1.23448e+04 3.02835e+01 5.98150e+01 -9.08297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46834e+04 -1.52943e+04 -1.25391e+05 3.15052e+04 -9.38855e+04 Temperature Pressure (bar) Constr. rmsd 3.01363e+02 -7.98291e+00 2.00726e-04 DD step 30472499 load imb.: force 18.7% Step Time Lambda 30472500 609450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97915e+03 1.23309e+04 2.45344e+01 4.50817e+01 -9.06061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55280e+04 -1.52261e+04 -1.25980e+05 3.21575e+04 -9.38230e+04 Temperature Pressure (bar) Constr. rmsd 3.07602e+02 -2.53592e+01 2.02698e-04 DD step 30472999 load imb.: force 18.3% Step Time Lambda 30473000 609460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00953e+03 1.23302e+04 3.20692e+01 4.70005e+01 -9.03800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50074e+04 -1.52056e+04 -1.25174e+05 3.19134e+04 -9.32608e+04 Temperature Pressure (bar) Constr. rmsd 3.05267e+02 -8.46556e+01 2.01022e-04 DD step 30473499 load imb.: force 19.6% Step Time Lambda 30473500 609470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89107e+03 1.23421e+04 3.06961e+01 5.81349e+01 -9.10009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44891e+04 -1.52509e+04 -1.25419e+05 3.12561e+04 -9.41627e+04 Temperature Pressure (bar) Constr. rmsd 2.98980e+02 2.03837e+01 1.90901e-04 DD step 30473999 load imb.: force 18.1% Step Time Lambda 30474000 609480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17421e+03 1.25332e+04 4.88862e+01 7.41006e+01 -9.10870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54109e+04 -1.53958e+04 -1.26063e+05 3.07222e+04 -9.53411e+04 Temperature Pressure (bar) Constr. rmsd 2.93873e+02 -4.41581e+01 1.86114e-04 DD step 30474499 load imb.: force 21.0% Step Time Lambda 30474500 609490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87792e+03 1.22992e+04 4.25524e+01 4.18422e+01 -9.13697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49267e+04 -1.52386e+04 -1.26273e+05 3.10750e+04 -9.51984e+04 Temperature Pressure (bar) Constr. rmsd 2.97247e+02 -3.23835e+01 1.88712e-04 DD step 30474999 load imb.: force 19.1% Step Time Lambda 30475000 609500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89413e+03 1.25985e+04 3.34039e+01 5.80475e+01 -9.07542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49706e+04 -1.51809e+04 -1.25322e+05 3.13178e+04 -9.40039e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 5.30321e+01 1.85597e-04 DD step 30475499 load imb.: force 18.7% Step Time Lambda 30475500 609510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09006e+03 1.24154e+04 4.01341e+01 5.87867e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49523e+04 -1.53588e+04 -1.25923e+05 3.12606e+04 -9.46625e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 4.01050e+01 2.06942e-04 DD step 30475999 load imb.: force 20.1% Step Time Lambda 30476000 609520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91362e+03 1.22586e+04 1.62049e+01 5.16538e+01 -9.08733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49464e+04 -1.51780e+04 -1.25758e+05 3.16064e+04 -9.41514e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 4.31723e+01 2.08666e-04 DD step 30476499 load imb.: force 20.3% Step Time Lambda 30476500 609530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01031e+03 1.23063e+04 3.34913e+01 5.24256e+01 -9.11309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47177e+04 -1.52617e+04 -1.25708e+05 3.12509e+04 -9.44569e+04 Temperature Pressure (bar) Constr. rmsd 2.98931e+02 2.76403e+01 1.89950e-04 DD step 30476999 load imb.: force 18.5% Step Time Lambda 30477000 609540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08075e+03 1.21210e+04 2.97695e+01 5.29091e+01 -9.08966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45322e+04 -1.51679e+04 -1.25312e+05 3.16079e+04 -9.37043e+04 Temperature Pressure (bar) Constr. rmsd 3.02345e+02 2.15937e+00 1.90287e-04 DD step 30477499 load imb.: force 18.7% Step Time Lambda 30477500 609550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91412e+03 1.25439e+04 2.76785e+01 5.72474e+01 -9.14831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42127e+04 -1.51420e+04 -1.25295e+05 3.18486e+04 -9.34463e+04 Temperature Pressure (bar) Constr. rmsd 3.04648e+02 5.39707e+01 2.14929e-04 DD step 30477999 load imb.: force 20.2% Step Time Lambda 30478000 609560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16357e+03 1.21422e+04 1.59304e+01 8.08959e+01 -9.12635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50712e+04 -1.52191e+04 -1.26151e+05 3.11357e+04 -9.50155e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 2.04229e+01 2.00586e-04 DD step 30478499 load imb.: force 17.9% Step Time Lambda 30478500 609570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00296e+03 1.20962e+04 2.77022e+01 6.09148e+01 -9.12694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46457e+04 -1.52475e+04 -1.25975e+05 3.12872e+04 -9.46877e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 -3.54514e+01 2.01086e-04 DD step 30478999 load imb.: force 21.9% Step Time Lambda 30479000 609580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33172e+03 1.23477e+04 3.29753e+01 5.05554e+01 -9.08931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50355e+04 -1.52761e+04 -1.25442e+05 3.13622e+04 -9.40795e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 -1.40873e+01 1.95894e-04 DD step 30479499 load imb.: force 18.9% Step Time Lambda 30479500 609590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10619e+03 1.22929e+04 2.64620e+01 6.58651e+01 -9.07622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52154e+04 -1.52441e+04 -1.25730e+05 3.15375e+04 -9.41929e+04 Temperature Pressure (bar) Constr. rmsd 3.01672e+02 -5.95152e+01 1.91081e-04 DD step 30479999 load imb.: force 20.7% Step Time Lambda 30480000 609600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91431e+03 1.21652e+04 3.11032e+01 6.12826e+01 -9.10506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44514e+04 -1.52047e+04 -1.25535e+05 3.14530e+04 -9.40817e+04 Temperature Pressure (bar) Constr. rmsd 3.00864e+02 -2.05763e+01 1.90010e-04 DD step 30480499 load imb.: force 19.7% Step Time Lambda 30480500 609610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10209e+03 1.24001e+04 3.07543e+01 6.73109e+01 -9.14149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45059e+04 -1.53840e+04 -1.25705e+05 3.09857e+04 -9.47189e+04 Temperature Pressure (bar) Constr. rmsd 2.96393e+02 -2.37748e+01 1.93394e-04 DD step 30480999 load imb.: force 20.0% Step Time Lambda 30481000 609620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97184e+03 1.22166e+04 2.50081e+01 7.40123e+01 -9.10418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45061e+04 -1.52349e+04 -1.25495e+05 3.08454e+04 -9.46499e+04 Temperature Pressure (bar) Constr. rmsd 2.95052e+02 -1.01990e+01 1.86024e-04 DD step 30481499 load imb.: force 17.7% Step Time Lambda 30481500 609630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83042e+03 1.22306e+04 2.83261e+01 3.04105e+01 -9.09078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54216e+04 -1.52697e+04 -1.26479e+05 3.16924e+04 -9.47869e+04 Temperature Pressure (bar) Constr. rmsd 3.03153e+02 -1.01141e+02 1.98528e-04 DD step 30481999 load imb.: force 22.3% Step Time Lambda 30482000 609640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12353e+03 1.23995e+04 3.98240e+01 6.78355e+01 -9.14874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45434e+04 -1.53410e+04 -1.25741e+05 3.14577e+04 -9.42834e+04 Temperature Pressure (bar) Constr. rmsd 3.00908e+02 4.25448e+00 1.83510e-04 DD step 30482499 load imb.: force 19.2% Step Time Lambda 30482500 609650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30852e+03 1.23243e+04 3.73584e+01 4.88450e+01 -9.08217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51784e+04 -1.53810e+04 -1.25662e+05 3.11851e+04 -9.44769e+04 Temperature Pressure (bar) Constr. rmsd 2.98301e+02 4.38976e+01 2.03427e-04 DD step 30482999 load imb.: force 18.1% Step Time Lambda 30483000 609660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05154e+03 1.22295e+04 2.83473e+01 7.20517e+01 -9.10279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52681e+04 -1.51708e+04 -1.26085e+05 3.12046e+04 -9.48808e+04 Temperature Pressure (bar) Constr. rmsd 2.98487e+02 2.51219e+01 1.97647e-04 DD step 30483499 load imb.: force 20.7% Step Time Lambda 30483500 609670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25949e+03 1.23304e+04 3.79692e+01 5.73455e+01 -9.12540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54317e+04 -1.54256e+04 -1.26426e+05 3.12737e+04 -9.51525e+04 Temperature Pressure (bar) Constr. rmsd 2.99148e+02 6.40672e+01 1.98801e-04 DD step 30483999 load imb.: force 18.9% Step Time Lambda 30484000 609680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00406e+03 1.23974e+04 3.10290e+01 5.30034e+01 -9.15425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49213e+04 -1.52943e+04 -1.26273e+05 3.13663e+04 -9.49063e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 -1.49694e+01 1.88461e-04 DD step 30484499 load imb.: force 24.1% Step Time Lambda 30484500 609690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14650e+03 1.22743e+04 3.18463e+01 8.83174e+01 -9.09480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52004e+04 -1.53632e+04 -1.25971e+05 3.12303e+04 -9.47404e+04 Temperature Pressure (bar) Constr. rmsd 2.98733e+02 2.62264e+01 1.90732e-04 DD step 30484999 load imb.: force 21.1% Step Time Lambda 30485000 609700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00068e+03 1.20758e+04 2.69762e+01 6.57606e+01 -9.19303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44846e+04 -1.51910e+04 -1.26437e+05 3.13151e+04 -9.51216e+04 Temperature Pressure (bar) Constr. rmsd 2.99544e+02 -8.66426e+00 1.95787e-04 DD step 30485499 load imb.: force 18.6% Step Time Lambda 30485500 609710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19312e+03 1.23687e+04 2.66913e+01 5.75507e+01 -9.13319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51436e+04 -1.54323e+04 -1.26262e+05 3.11363e+04 -9.51256e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 -4.75530e+00 1.94535e-04 DD step 30485999 load imb.: force 19.5% Step Time Lambda 30486000 609720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89185e+03 1.22038e+04 2.29446e+01 7.10810e+01 -9.16525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44332e+04 -1.51421e+04 -1.26038e+05 3.18908e+04 -9.41472e+04 Temperature Pressure (bar) Constr. rmsd 3.05051e+02 -6.56405e+01 1.99125e-04 DD step 30486499 load imb.: force 17.6% Step Time Lambda 30486500 609730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10635e+03 1.19411e+04 2.97667e+01 6.25490e+01 -9.11119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39342e+04 -1.50550e+04 -1.24961e+05 3.13135e+04 -9.36478e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 2.12373e+01 1.90379e-04 DD step 30486999 load imb.: force 20.8% Step Time Lambda 30487000 609740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01154e+03 1.21739e+04 2.68941e+01 7.06261e+01 -9.13353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49380e+04 -1.52340e+04 -1.26224e+05 3.14921e+04 -9.47323e+04 Temperature Pressure (bar) Constr. rmsd 3.01237e+02 -1.40423e+02 2.03477e-04 DD step 30487499 load imb.: force 21.0% Step Time Lambda 30487500 609750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06391e+03 1.22776e+04 3.00924e+01 4.22303e+01 -9.15604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44682e+04 -1.52569e+04 -1.25872e+05 3.18363e+04 -9.40354e+04 Temperature Pressure (bar) Constr. rmsd 3.04530e+02 1.06102e+01 2.03990e-04 DD step 30487999 load imb.: force 24.9% Step Time Lambda 30488000 609760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90219e+03 1.22302e+04 3.13744e+01 6.04226e+01 -9.10757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49891e+04 -1.52797e+04 -1.26120e+05 3.17373e+04 -9.43830e+04 Temperature Pressure (bar) Constr. rmsd 3.03583e+02 -9.10185e+01 1.96925e-04 DD step 30488499 load imb.: force 19.0% Step Time Lambda 30488500 609770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05638e+03 1.23386e+04 3.14272e+01 7.39320e+01 -9.06450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57605e+04 -1.53567e+04 -1.26262e+05 3.15631e+04 -9.46989e+04 Temperature Pressure (bar) Constr. rmsd 3.01916e+02 3.59525e+01 2.03924e-04 DD step 30488999 load imb.: force 19.4% Step Time Lambda 30489000 609780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26724e+03 1.25026e+04 2.14835e+01 5.80768e+01 -9.10355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53960e+04 -1.53485e+04 -1.25931e+05 3.14057e+04 -9.45248e+04 Temperature Pressure (bar) Constr. rmsd 3.00411e+02 9.71448e+01 2.01646e-04 DD step 30489499 load imb.: force 17.8% Step Time Lambda 30489500 609790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07027e+03 1.22376e+04 2.89177e+01 6.49923e+01 -9.12504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48661e+04 -1.52921e+04 -1.26007e+05 3.17795e+04 -9.42273e+04 Temperature Pressure (bar) Constr. rmsd 3.03987e+02 2.16902e+01 2.13660e-04 DD step 30489999 load imb.: force 20.5% Step Time Lambda 30490000 609800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96896e+03 1.24039e+04 2.49242e+01 5.92676e+01 -9.05501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49028e+04 -1.52464e+04 -1.25242e+05 3.16084e+04 -9.36339e+04 Temperature Pressure (bar) Constr. rmsd 3.02349e+02 -2.17754e+01 1.96352e-04 DD step 30490499 load imb.: force 20.6% Step Time Lambda 30490500 609810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05746e+03 1.23770e+04 2.57921e+01 6.32624e+01 -9.19629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48199e+04 -1.52380e+04 -1.26497e+05 3.14017e+04 -9.50957e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 -8.24652e+01 2.01072e-04 DD step 30490999 load imb.: force 20.1% Step Time Lambda 30491000 609820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97183e+03 1.23166e+04 2.51334e+01 5.52479e+01 -9.08688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47017e+04 -1.52073e+04 -1.25409e+05 3.16544e+04 -9.37545e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 -1.03656e+01 1.89433e-04 DD step 30491499 load imb.: force 17.0% Step Time Lambda 30491500 609830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97386e+03 1.25384e+04 2.54918e+01 5.60802e+01 -9.09220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48531e+04 -1.53871e+04 -1.25568e+05 3.11626e+04 -9.44056e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 2.72454e+01 1.98331e-04 DD step 30491999 load imb.: force 19.7% Step Time Lambda 30492000 609840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04406e+03 1.24272e+04 2.27393e+01 7.06799e+01 -9.09854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50445e+04 -1.53874e+04 -1.25853e+05 3.10457e+04 -9.48069e+04 Temperature Pressure (bar) Constr. rmsd 2.96967e+02 3.81054e+01 1.94759e-04 DD step 30492499 load imb.: force 22.7% Step Time Lambda 30492500 609850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15896e+03 1.21756e+04 2.22135e+01 6.46566e+01 -9.12598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50258e+04 -1.53286e+04 -1.26193e+05 3.12776e+04 -9.49152e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 -3.26022e+01 1.94348e-04 DD step 30492999 load imb.: force 16.9% Step Time Lambda 30493000 609860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21393e+03 1.20442e+04 1.65848e+01 7.35785e+01 -9.12218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44282e+04 -1.51374e+04 -1.25439e+05 3.13478e+04 -9.40913e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 3.64568e+01 1.97033e-04 DD step 30493499 load imb.: force 17.5% Step Time Lambda 30493500 609870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74438e+03 1.20202e+04 2.67078e+01 6.48130e+01 -9.10337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40761e+04 -1.51056e+04 -1.25359e+05 3.11596e+04 -9.41997e+04 Temperature Pressure (bar) Constr. rmsd 2.98057e+02 5.84163e+01 1.87835e-04 DD step 30493999 load imb.: force 21.3% Step Time Lambda 30494000 609880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19059e+03 1.24712e+04 2.70182e+01 5.61107e+01 -9.08325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51686e+04 -1.52776e+04 -1.25534e+05 3.16931e+04 -9.38407e+04 Temperature Pressure (bar) Constr. rmsd 3.03160e+02 4.79546e+01 1.96317e-04 DD step 30494499 load imb.: force 16.9% Step Time Lambda 30494500 609890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97955e+03 1.22685e+04 4.26673e+01 7.54492e+01 -9.06528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53098e+04 -1.53989e+04 -1.25995e+05 3.12052e+04 -9.47900e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 -2.78342e+01 1.89307e-04 DD step 30494999 load imb.: force 19.4% Step Time Lambda 30495000 609900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16517e+03 1.22517e+04 3.48332e+01 4.79232e+01 -9.10647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45954e+04 -1.53455e+04 -1.25506e+05 3.15583e+04 -9.39477e+04 Temperature Pressure (bar) Constr. rmsd 3.01870e+02 2.82552e+01 1.95766e-04 DD step 30495499 load imb.: force 19.2% Step Time Lambda 30495500 609910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12423e+03 1.23656e+04 2.38790e+01 4.52568e+01 -9.08052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47330e+04 -1.52518e+04 -1.25231e+05 3.11152e+04 -9.41159e+04 Temperature Pressure (bar) Constr. rmsd 2.97632e+02 3.57609e+01 1.91790e-04 DD step 30495999 load imb.: force 19.7% Step Time Lambda 30496000 609920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03484e+03 1.22553e+04 2.90537e+01 7.59761e+01 -9.14418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47278e+04 -1.51426e+04 -1.25917e+05 3.11666e+04 -9.47504e+04 Temperature Pressure (bar) Constr. rmsd 2.98124e+02 -3.76344e+01 1.95621e-04 DD step 30496499 load imb.: force 17.9% Step Time Lambda 30496500 609930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02250e+03 1.25401e+04 1.49139e+01 7.16077e+01 -9.15066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47098e+04 -1.53590e+04 -1.25926e+05 3.17044e+04 -9.42219e+04 Temperature Pressure (bar) Constr. rmsd 3.03268e+02 -1.10225e+02 2.08060e-04 DD step 30496999 load imb.: force 20.3% Step Time Lambda 30497000 609940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95659e+03 1.21274e+04 4.12581e+01 7.07783e+01 -9.12668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48319e+04 -1.52358e+04 -1.26139e+05 3.13277e+04 -9.48108e+04 Temperature Pressure (bar) Constr. rmsd 2.99665e+02 -2.29485e+01 1.92956e-04 DD step 30497499 load imb.: force 20.0% Step Time Lambda 30497500 609950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12530e+03 1.21515e+04 2.79068e+01 6.90963e+01 -9.07974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46587e+04 -1.51719e+04 -1.25254e+05 3.11176e+04 -9.41367e+04 Temperature Pressure (bar) Constr. rmsd 2.97655e+02 4.09766e+01 1.85170e-04 DD step 30497999 load imb.: force 21.3% Step Time Lambda 30498000 609960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99757e+03 1.22662e+04 3.28707e+01 5.18097e+01 -9.14445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46822e+04 -1.51205e+04 -1.25899e+05 3.16142e+04 -9.42846e+04 Temperature Pressure (bar) Constr. rmsd 3.02405e+02 1.35934e+01 2.01324e-04 DD step 30498499 load imb.: force 20.1% Step Time Lambda 30498500 609970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10733e+03 1.24105e+04 4.47261e+01 5.08505e+01 -9.10917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46791e+04 -1.52926e+04 -1.25450e+05 3.03593e+04 -9.50907e+04 Temperature Pressure (bar) Constr. rmsd 2.90401e+02 8.16580e+01 1.85143e-04 DD step 30498999 load imb.: force 20.0% Step Time Lambda 30499000 609980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96736e+03 1.22168e+04 3.91371e+01 6.29500e+01 -9.12728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50703e+04 -1.53079e+04 -1.26365e+05 3.13165e+04 -9.50482e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 -1.08418e+02 1.92059e-04 DD step 30499499 load imb.: force 17.5% Step Time Lambda 30499500 609990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02074e+03 1.21790e+04 2.94963e+01 5.76890e+01 -9.13740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46101e+04 -1.52509e+04 -1.25948e+05 3.16177e+04 -9.43303e+04 Temperature Pressure (bar) Constr. rmsd 3.02439e+02 -4.03128e+01 1.98443e-04 DD step 30499999 load imb.: force 19.9% Step Time Lambda 30500000 610000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00013e+03 1.22433e+04 5.00108e+01 5.32815e+01 -9.14300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39064e+04 -1.51968e+04 -1.25186e+05 3.15630e+04 -9.36234e+04 Temperature Pressure (bar) Constr. rmsd 3.01915e+02 3.31816e+01 2.02872e-04 DD step 30500499 load imb.: force 19.6% Step Time Lambda 30500500 610010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03017e+03 1.21295e+04 3.08869e+01 5.27239e+01 -9.12144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47022e+04 -1.51395e+04 -1.25813e+05 3.10653e+04 -9.47475e+04 Temperature Pressure (bar) Constr. rmsd 2.97155e+02 2.14758e+01 1.98825e-04 DD step 30500999 load imb.: force 18.8% Step Time Lambda 30501000 610020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01035e+03 1.24286e+04 4.04020e+01 6.85938e+01 -9.09923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52043e+04 -1.54538e+04 -1.26102e+05 3.11804e+04 -9.49220e+04 Temperature Pressure (bar) Constr. rmsd 2.98255e+02 -1.42273e+02 1.96897e-04 DD step 30501499 load imb.: force 16.2% Step Time Lambda 30501500 610030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17181e+03 1.20654e+04 3.19847e+01 6.41571e+01 -9.10772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45482e+04 -1.52875e+04 -1.25580e+05 3.15217e+04 -9.40579e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 6.30087e+00 1.97165e-04 DD step 30501999 load imb.: force 21.7% Step Time Lambda 30502000 610040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17952e+03 1.21257e+04 2.74419e+01 5.09456e+01 -9.10392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51519e+04 -1.52489e+04 -1.26056e+05 3.10603e+04 -9.49959e+04 Temperature Pressure (bar) Constr. rmsd 2.97107e+02 -9.95901e+00 1.94735e-04 DD step 30502499 load imb.: force 19.3% Step Time Lambda 30502500 610050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04857e+03 1.23858e+04 2.00069e+01 5.88842e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46831e+04 -1.54338e+04 -1.25686e+05 3.13713e+04 -9.43150e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 -1.03627e+02 1.93332e-04 DD step 30502999 load imb.: force 21.9% Step Time Lambda 30503000 610060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29202e+03 1.23139e+04 2.36375e+01 6.79340e+01 -9.16806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50678e+04 -1.56201e+04 -1.26671e+05 3.07614e+04 -9.59096e+04 Temperature Pressure (bar) Constr. rmsd 2.94248e+02 4.40483e+01 1.87259e-04 DD step 30503499 load imb.: force 17.6% Step Time Lambda 30503500 610070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03867e+03 1.21949e+04 2.63946e+01 5.48262e+01 -9.07555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43748e+04 -1.53448e+04 -1.25160e+05 3.13025e+04 -9.38577e+04 Temperature Pressure (bar) Constr. rmsd 2.99424e+02 8.87542e+01 1.92945e-04 DD step 30503999 load imb.: force 18.5% Step Time Lambda 30504000 610080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20361e+03 1.22223e+04 3.95997e+01 8.41719e+01 -9.09399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55089e+04 -1.53888e+04 -1.26288e+05 3.12593e+04 -9.50286e+04 Temperature Pressure (bar) Constr. rmsd 2.99011e+02 -7.47979e+01 1.97496e-04 DD step 30504499 load imb.: force 18.3% Step Time Lambda 30504500 610090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08953e+03 1.20191e+04 2.72093e+01 5.82286e+01 -9.12768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43659e+04 -1.50407e+04 -1.25489e+05 3.16029e+04 -9.38865e+04 Temperature Pressure (bar) Constr. rmsd 3.02297e+02 -4.62788e+00 1.96424e-04 DD step 30504999 load imb.: force 21.0% Step Time Lambda 30505000 610100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14185e+03 1.20775e+04 3.08705e+01 6.34094e+01 -9.14311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47751e+04 -1.51251e+04 -1.26018e+05 3.15297e+04 -9.44879e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 8.90662e+01 1.97338e-04 DD step 30505499 load imb.: force 22.8% Step Time Lambda 30505500 610110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17453e+03 1.24105e+04 2.86663e+01 7.85869e+01 -9.06333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49496e+04 -1.53818e+04 -1.25272e+05 3.15318e+04 -9.37406e+04 Temperature Pressure (bar) Constr. rmsd 3.01617e+02 2.24678e+01 2.09156e-04 DD step 30505999 load imb.: force 17.8% Step Time Lambda 30506000 610120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05547e+03 1.22976e+04 3.17286e+01 8.35813e+01 -9.10082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48695e+04 -1.52199e+04 -1.25629e+05 3.14851e+04 -9.41440e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 4.21771e+01 2.01714e-04 DD step 30506499 load imb.: force 18.9% Step Time Lambda 30506500 610130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92331e+03 1.23824e+04 3.42720e+01 7.15505e+01 -9.03742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47033e+04 -1.53011e+04 -1.24967e+05 3.09778e+04 -9.39894e+04 Temperature Pressure (bar) Constr. rmsd 2.96317e+02 6.69271e+01 1.88119e-04 DD step 30506999 load imb.: force 19.1% Step Time Lambda 30507000 610140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05550e+03 1.22314e+04 2.82315e+01 8.02429e+01 -9.13330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45144e+04 -1.52120e+04 -1.25664e+05 3.16966e+04 -9.39675e+04 Temperature Pressure (bar) Constr. rmsd 3.03193e+02 1.45231e+00 2.04706e-04 DD step 30507499 load imb.: force 22.2% Step Time Lambda 30507500 610150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10879e+03 1.24594e+04 2.01317e+01 5.40190e+01 -9.14069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54545e+04 -1.54362e+04 -1.26655e+05 3.11031e+04 -9.55521e+04 Temperature Pressure (bar) Constr. rmsd 2.97516e+02 2.94883e+01 1.96055e-04 DD step 30507999 load imb.: force 20.4% Step Time Lambda 30508000 610160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97346e+03 1.22057e+04 2.22098e+01 4.53776e+01 -9.14921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46622e+04 -1.52722e+04 -1.26180e+05 3.14370e+04 -9.47427e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 -8.05299e+00 1.97301e-04 DD step 30508499 load imb.: force 18.7% Step Time Lambda 30508500 610170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98248e+03 1.21614e+04 2.02365e+01 5.65414e+01 -9.05077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46432e+04 -1.51093e+04 -1.25040e+05 3.13875e+04 -9.36521e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 -3.28109e+01 1.93579e-04 DD step 30508999 load imb.: force 17.6% Step Time Lambda 30509000 610180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08937e+03 1.21370e+04 2.45426e+01 7.45248e+01 -9.07514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49158e+04 -1.52367e+04 -1.25578e+05 3.17918e+04 -9.37866e+04 Temperature Pressure (bar) Constr. rmsd 3.04104e+02 5.52822e+01 2.08103e-04 DD step 30509499 load imb.: force 17.8% Step Time Lambda 30509500 610190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97353e+03 1.21817e+04 2.00266e+01 5.04662e+01 -9.09986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45848e+04 -1.51647e+04 -1.25522e+05 3.09577e+04 -9.45645e+04 Temperature Pressure (bar) Constr. rmsd 2.96126e+02 1.24902e+01 1.88199e-04 DD step 30509999 load imb.: force 21.1% Step Time Lambda 30510000 610200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13929e+03 1.22259e+04 3.69991e+01 6.68548e+01 -9.17817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47435e+04 -1.52145e+04 -1.26271e+05 3.14300e+04 -9.48407e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 -8.44550e+01 1.92530e-04 DD step 30510499 load imb.: force 19.2% Step Time Lambda 30510500 610210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02921e+03 1.24722e+04 3.61705e+01 4.98919e+01 -9.11362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49252e+04 -1.53002e+04 -1.25774e+05 3.13548e+04 -9.44193e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 3.55745e+01 2.03539e-04 DD step 30510999 load imb.: force 20.1% Step Time Lambda 30511000 610220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11073e+03 1.24327e+04 1.26531e+01 7.03627e+01 -9.11914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48467e+04 -1.53337e+04 -1.25745e+05 3.12202e+04 -9.45251e+04 Temperature Pressure (bar) Constr. rmsd 2.98637e+02 -1.28085e+02 1.87563e-04 DD step 30511499 load imb.: force 19.6% Step Time Lambda 30511500 610230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13285e+03 1.22371e+04 2.34181e+01 6.33542e+01 -9.13103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47290e+04 -1.52754e+04 -1.25858e+05 3.12454e+04 -9.46126e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 -2.62337e+01 1.94666e-04 DD step 30511999 load imb.: force 20.1% Step Time Lambda 30512000 610240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93611e+03 1.23741e+04 4.46960e+01 4.39285e+01 -9.10595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52711e+04 -1.53564e+04 -1.26288e+05 3.16588e+04 -9.46295e+04 Temperature Pressure (bar) Constr. rmsd 3.02832e+02 3.30361e+00 1.86165e-04 DD step 30512499 load imb.: force 17.7% Step Time Lambda 30512500 610250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14522e+03 1.22670e+04 2.50627e+01 5.22288e+01 -9.13427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44563e+04 -1.52799e+04 -1.25589e+05 3.16416e+04 -9.39477e+04 Temperature Pressure (bar) Constr. rmsd 3.02667e+02 9.98380e+01 1.91036e-04 DD step 30512999 load imb.: force 19.2% Step Time Lambda 30513000 610260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06098e+03 1.22763e+04 2.19216e+01 7.02438e+01 -9.10594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48978e+04 -1.51939e+04 -1.25722e+05 3.12181e+04 -9.45036e+04 Temperature Pressure (bar) Constr. rmsd 2.98617e+02 -2.05744e+01 1.92980e-04 DD step 30513499 load imb.: force 20.7% Step Time Lambda 30513500 610270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95893e+03 1.22630e+04 3.61398e+01 5.84632e+01 -9.12591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43657e+04 -1.51295e+04 -1.25438e+05 3.16025e+04 -9.38352e+04 Temperature Pressure (bar) Constr. rmsd 3.02294e+02 1.15593e+01 2.01579e-04 DD step 30513999 load imb.: force 18.9% Step Time Lambda 30514000 610280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00357e+03 1.23999e+04 2.60175e+01 5.54417e+01 -9.12234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46673e+04 -1.53405e+04 -1.25746e+05 3.14976e+04 -9.42488e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 7.07327e+01 2.05799e-04 DD step 30514499 load imb.: force 16.8% Step Time Lambda 30514500 610290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29227e+03 1.21568e+04 2.28984e+01 5.03341e+01 -9.09404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46724e+04 -1.53609e+04 -1.25451e+05 3.11825e+04 -9.42689e+04 Temperature Pressure (bar) Constr. rmsd 2.98276e+02 4.59114e+01 1.87991e-04 DD step 30514999 load imb.: force 24.0% Step Time Lambda 30515000 610300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04356e+03 1.21592e+04 5.70161e+01 7.28378e+01 -9.08303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48259e+04 -1.53058e+04 -1.25629e+05 3.15643e+04 -9.40651e+04 Temperature Pressure (bar) Constr. rmsd 3.01928e+02 -1.30523e+01 1.93159e-04 DD step 30515499 load imb.: force 21.4% Step Time Lambda 30515500 610310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96735e+03 1.23682e+04 2.54806e+01 6.56735e+01 -9.12687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50028e+04 -1.52449e+04 -1.26090e+05 3.17362e+04 -9.43535e+04 Temperature Pressure (bar) Constr. rmsd 3.03572e+02 -5.14982e+01 2.00453e-04 DD step 30515999 load imb.: force 19.9% Step Time Lambda 30516000 610320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07392e+03 1.22826e+04 2.87865e+01 6.09311e+01 -9.08788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54616e+04 -1.54451e+04 -1.26339e+05 3.13294e+04 -9.50097e+04 Temperature Pressure (bar) Constr. rmsd 2.99681e+02 9.08359e+01 1.94460e-04 DD step 30516499 load imb.: force 18.9% Step Time Lambda 30516500 610330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88214e+03 1.21640e+04 3.56919e+01 5.54311e+01 -9.12743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43397e+04 -1.53373e+04 -1.25814e+05 3.10037e+04 -9.48104e+04 Temperature Pressure (bar) Constr. rmsd 2.96565e+02 -1.06461e+02 1.94052e-04 DD step 30516999 load imb.: force 20.8% Step Time Lambda 30517000 610340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18810e+03 1.23131e+04 4.05912e+01 4.31001e+01 -9.16000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45982e+04 -1.53330e+04 -1.25946e+05 3.11332e+04 -9.48132e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 -2.06504e+01 1.82020e-04 DD step 30517499 load imb.: force 17.2% Step Time Lambda 30517500 610350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12960e+03 1.22112e+04 3.23837e+01 6.95683e+01 -9.06520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49860e+04 -1.51914e+04 -1.25387e+05 3.14887e+04 -9.38979e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 5.51094e+01 1.99424e-04 DD step 30517999 load imb.: force 20.7% Step Time Lambda 30518000 610360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12280e+03 1.23102e+04 3.43520e+01 4.80196e+01 -9.08972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50508e+04 -1.53100e+04 -1.25743e+05 3.15881e+04 -9.41544e+04 Temperature Pressure (bar) Constr. rmsd 3.02156e+02 1.15218e+02 1.92851e-04 DD step 30518499 load imb.: force 18.0% Step Time Lambda 30518500 610370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19715e+03 1.22520e+04 5.19653e+01 7.64629e+01 -9.13327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42288e+04 -1.53643e+04 -1.25348e+05 3.09876e+04 -9.43606e+04 Temperature Pressure (bar) Constr. rmsd 2.96411e+02 1.52668e+01 1.85418e-04 DD step 30518999 load imb.: force 22.0% Step Time Lambda 30519000 610380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00499e+03 1.24103e+04 2.84802e+01 4.71901e+01 -9.12777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51664e+04 -1.52358e+04 -1.26189e+05 3.07959e+04 -9.53932e+04 Temperature Pressure (bar) Constr. rmsd 2.94577e+02 2.10299e+01 1.85579e-04 DD step 30519499 load imb.: force 19.0% Step Time Lambda 30519500 610390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15636e+03 1.24751e+04 1.76993e+01 5.06592e+01 -9.14789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50994e+04 -1.53667e+04 -1.26245e+05 3.15517e+04 -9.46935e+04 Temperature Pressure (bar) Constr. rmsd 3.01808e+02 4.35176e+00 1.91639e-04 DD step 30519999 load imb.: force 18.3% Step Time Lambda 30520000 610400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10953e+03 1.23476e+04 3.90205e+01 7.42944e+01 -9.08422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50274e+04 -1.53136e+04 -1.25613e+05 3.11207e+04 -9.44921e+04 Temperature Pressure (bar) Constr. rmsd 2.97684e+02 -3.65668e+01 1.97175e-04 DD step 30520499 load imb.: force 20.0% Step Time Lambda 30520500 610410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00298e+03 1.23267e+04 2.60516e+01 4.76284e+01 -9.13615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51833e+04 -1.53258e+04 -1.26467e+05 3.13652e+04 -9.51021e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 2.57965e+01 2.12425e-04 DD step 30520999 load imb.: force 18.3% Step Time Lambda 30521000 610420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03083e+03 1.22629e+04 2.58823e+01 7.13903e+01 -9.12523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47591e+04 -1.52106e+04 -1.25831e+05 3.18221e+04 -9.40090e+04 Temperature Pressure (bar) Constr. rmsd 3.04394e+02 6.97366e+01 1.94103e-04 DD step 30521499 load imb.: force 17.8% Step Time Lambda 30521500 610430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98495e+03 1.22773e+04 3.53653e+01 5.76091e+01 -9.09554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45845e+04 -1.52092e+04 -1.25394e+05 3.12662e+04 -9.41277e+04 Temperature Pressure (bar) Constr. rmsd 2.99076e+02 -2.01857e+01 1.92019e-04 DD step 30521999 load imb.: force 21.3% Step Time Lambda 30522000 610440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84218e+03 1.22982e+04 3.73498e+01 7.23340e+01 -9.07573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56241e+04 -1.52044e+04 -1.26336e+05 3.15746e+04 -9.47612e+04 Temperature Pressure (bar) Constr. rmsd 3.02027e+02 7.94257e+01 2.00820e-04 DD step 30522499 load imb.: force 22.9% Step Time Lambda 30522500 610450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91855e+03 1.22982e+04 4.32758e+01 6.04955e+01 -9.07655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45602e+04 -1.53597e+04 -1.25365e+05 3.15931e+04 -9.37717e+04 Temperature Pressure (bar) Constr. rmsd 3.02204e+02 2.80356e+00 1.89963e-04 DD step 30522999 load imb.: force 23.4% Step Time Lambda 30523000 610460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91557e+03 1.21618e+04 3.61496e+01 6.86994e+01 -9.07012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42607e+04 -1.52168e+04 -1.24996e+05 3.13351e+04 -9.36613e+04 Temperature Pressure (bar) Constr. rmsd 2.99735e+02 3.16855e+01 1.93816e-04 DD step 30523499 load imb.: force 18.3% Step Time Lambda 30523500 610470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97810e+03 1.23400e+04 3.80894e+01 4.33347e+01 -9.09472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56503e+04 -1.53788e+04 -1.26577e+05 3.14340e+04 -9.51429e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 1.92591e+00 1.94037e-04 DD step 30523999 load imb.: force 20.3% Step Time Lambda 30524000 610480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83627e+03 1.23321e+04 3.53236e+01 5.11941e+01 -9.09369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49845e+04 -1.52264e+04 -1.25893e+05 3.14023e+04 -9.44905e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 1.82963e+01 1.89702e-04 DD step 30524499 load imb.: force 18.0% Step Time Lambda 30524500 610490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16426e+03 1.23108e+04 2.51610e+01 6.02507e+01 -9.07204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50407e+04 -1.54159e+04 -1.25617e+05 3.09520e+04 -9.46645e+04 Temperature Pressure (bar) Constr. rmsd 2.96071e+02 -3.36478e+01 2.02560e-04 DD step 30524999 load imb.: force 18.4% Step Time Lambda 30525000 610500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25295e+03 1.25274e+04 3.45581e+01 6.63248e+01 -9.05682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54235e+04 -1.53990e+04 -1.25510e+05 3.10624e+04 -9.44471e+04 Temperature Pressure (bar) Constr. rmsd 2.97127e+02 1.02902e+02 1.87872e-04 DD step 30525499 load imb.: force 18.3% Step Time Lambda 30525500 610510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05942e+03 1.23511e+04 2.67084e+01 4.54137e+01 -9.09747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46254e+04 -1.53090e+04 -1.25426e+05 3.16387e+04 -9.37878e+04 Temperature Pressure (bar) Constr. rmsd 3.02640e+02 1.16127e+01 2.07265e-04 DD step 30525999 load imb.: force 17.0% Step Time Lambda 30526000 610520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31355e+03 1.23872e+04 2.65656e+01 4.45388e+01 -9.16624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51985e+04 -1.54932e+04 -1.26582e+05 3.17770e+04 -9.48053e+04 Temperature Pressure (bar) Constr. rmsd 3.03963e+02 -4.08281e+01 2.02365e-04 DD step 30526499 load imb.: force 19.6% Step Time Lambda 30526500 610530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14775e+03 1.23797e+04 3.67755e+01 8.06789e+01 -9.09618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52072e+04 -1.53675e+04 -1.25892e+05 3.09569e+04 -9.49347e+04 Temperature Pressure (bar) Constr. rmsd 2.96118e+02 -4.66624e+01 1.99652e-04 DD step 30526999 load imb.: force 17.9% Step Time Lambda 30527000 610540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84981e+03 1.23420e+04 2.21324e+01 6.93190e+01 -9.10234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46042e+04 -1.52299e+04 -1.25574e+05 3.17882e+04 -9.37860e+04 Temperature Pressure (bar) Constr. rmsd 3.04070e+02 -8.18670e+01 1.94783e-04 DD step 30527499 load imb.: force 16.4% Step Time Lambda 30527500 610550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93296e+03 1.23272e+04 3.63713e+01 5.40143e+01 -9.10064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44676e+04 -1.51301e+04 -1.25254e+05 3.12501e+04 -9.40035e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 1.05402e+01 1.92082e-04 DD step 30527999 load imb.: force 16.4% Step Time Lambda 30528000 610560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97699e+03 1.23371e+04 3.23925e+01 6.14683e+01 -9.12878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50235e+04 -1.52283e+04 -1.26132e+05 3.13671e+04 -9.47645e+04 Temperature Pressure (bar) Constr. rmsd 3.00042e+02 -2.74992e+01 2.00107e-04 DD step 30528499 load imb.: force 19.5% Step Time Lambda 30528500 610570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04992e+03 1.22308e+04 4.49922e+01 7.06164e+01 -9.10541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46197e+04 -1.52077e+04 -1.25485e+05 3.07479e+04 -9.47373e+04 Temperature Pressure (bar) Constr. rmsd 2.94119e+02 3.41395e+01 1.91422e-04 DD step 30528999 load imb.: force 19.9% Step Time Lambda 30529000 610580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97880e+03 1.22725e+04 2.81582e+01 6.01264e+01 -9.08181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46690e+04 -1.53049e+04 -1.25452e+05 3.11627e+04 -9.42896e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 -1.73652e+01 1.84985e-04 DD step 30529499 load imb.: force 18.0% Step Time Lambda 30529500 610590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01292e+03 1.21715e+04 1.69646e+01 6.11410e+01 -9.16262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36798e+04 -1.51566e+04 -1.25200e+05 3.14336e+04 -9.37665e+04 Temperature Pressure (bar) Constr. rmsd 3.00678e+02 -1.76477e+02 1.93285e-04 DD step 30529999 load imb.: force 19.3% Step Time Lambda 30530000 610600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00624e+03 1.21158e+04 2.82103e+01 5.78753e+01 -9.05540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53170e+04 -1.51921e+04 -1.25855e+05 3.12063e+04 -9.46487e+04 Temperature Pressure (bar) Constr. rmsd 2.98504e+02 4.47895e+01 2.00751e-04 DD step 30530499 load imb.: force 17.8% Step Time Lambda 30530500 610610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07083e+03 1.24742e+04 2.70477e+01 7.60740e+01 -9.10406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54073e+04 -1.53314e+04 -1.26131e+05 3.18281e+04 -9.43029e+04 Temperature Pressure (bar) Constr. rmsd 3.04452e+02 1.02813e+02 2.07629e-04 DD step 30530999 load imb.: force 18.4% Step Time Lambda 30531000 610620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06015e+03 1.23862e+04 2.30410e+01 6.44702e+01 -9.02534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52866e+04 -1.53524e+04 -1.25359e+05 3.16056e+04 -9.37530e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 9.24041e+01 1.91858e-04 DD step 30531499 load imb.: force 19.8% Step Time Lambda 30531500 610630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09139e+03 1.25898e+04 3.15459e+01 8.94426e+01 -9.09856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54301e+04 -1.53779e+04 -1.25991e+05 3.11142e+04 -9.48773e+04 Temperature Pressure (bar) Constr. rmsd 2.97622e+02 4.21051e+01 1.96604e-04 DD step 30531999 load imb.: force 17.5% Step Time Lambda 30532000 610640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19196e+03 1.22449e+04 3.22080e+01 6.00914e+01 -9.13804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49799e+04 -1.52785e+04 -1.26110e+05 3.10876e+04 -9.50220e+04 Temperature Pressure (bar) Constr. rmsd 2.97368e+02 8.55321e+01 1.99327e-04 DD step 30532499 load imb.: force 18.4% Step Time Lambda 30532500 610650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11854e+03 1.21529e+04 1.74966e+01 5.09608e+01 -9.15482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43662e+04 -1.52536e+04 -1.25828e+05 3.12970e+04 -9.45311e+04 Temperature Pressure (bar) Constr. rmsd 2.99371e+02 5.84652e+00 1.88799e-04 DD step 30532999 load imb.: force 19.9% Step Time Lambda 30533000 610660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84009e+03 1.24097e+04 4.04562e+01 4.95894e+01 -9.05647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50931e+04 -1.53050e+04 -1.25623e+05 3.10463e+04 -9.45767e+04 Temperature Pressure (bar) Constr. rmsd 2.96973e+02 2.74633e+01 1.84731e-04 DD step 30533499 load imb.: force 18.6% Step Time Lambda 30533500 610670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06089e+03 1.22904e+04 2.61349e+01 5.77706e+01 -9.11784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44432e+04 -1.52212e+04 -1.25408e+05 3.11150e+04 -9.42925e+04 Temperature Pressure (bar) Constr. rmsd 2.97630e+02 -4.52690e+01 1.89288e-04 DD step 30533999 load imb.: force 20.4% Step Time Lambda 30534000 610680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13840e+03 1.25545e+04 3.49205e+01 7.24062e+01 -9.15841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48358e+04 -1.53822e+04 -1.26002e+05 3.17198e+04 -9.42821e+04 Temperature Pressure (bar) Constr. rmsd 3.03415e+02 -5.11720e+01 1.90464e-04 DD step 30534499 load imb.: force 19.4% Step Time Lambda 30534500 610690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01006e+03 1.21990e+04 2.59666e+01 6.43986e+01 -9.11114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.51561e+04 -1.25638e+05 3.13603e+04 -9.42777e+04 Temperature Pressure (bar) Constr. rmsd 2.99977e+02 -1.90825e+01 1.92508e-04 DD step 30534999 load imb.: force 18.4% Step Time Lambda 30535000 610700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04419e+03 1.23395e+04 3.60271e+01 6.58655e+01 -9.14812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46744e+04 -1.51967e+04 -1.25867e+05 3.10717e+04 -9.47951e+04 Temperature Pressure (bar) Constr. rmsd 2.97216e+02 -1.12775e+01 1.89576e-04 DD step 30535499 load imb.: force 19.2% Step Time Lambda 30535500 610710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12676e+03 1.24852e+04 5.35114e+01 4.35125e+01 -9.11564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56682e+04 -1.53663e+04 -1.26482e+05 3.14026e+04 -9.50794e+04 Temperature Pressure (bar) Constr. rmsd 3.00381e+02 3.60060e+01 2.00354e-04 DD step 30535999 load imb.: force 18.4% Step Time Lambda 30536000 610720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25871e+03 1.23023e+04 1.67046e+01 7.16661e+01 -9.11140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47783e+04 -1.53155e+04 -1.25558e+05 3.11683e+04 -9.43901e+04 Temperature Pressure (bar) Constr. rmsd 2.98139e+02 -2.53141e+01 1.97861e-04 DD step 30536499 load imb.: force 21.9% Step Time Lambda 30536500 610730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16107e+03 1.22522e+04 2.73803e+01 5.95327e+01 -9.12711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46742e+04 -1.52080e+04 -1.25653e+05 3.14777e+04 -9.41755e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 -1.23426e+01 2.10202e-04 DD step 30536999 load imb.: force 17.6% Step Time Lambda 30537000 610740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09008e+03 1.24641e+04 2.35162e+01 6.50699e+01 -9.09575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52888e+04 -1.52655e+04 -1.25869e+05 3.17726e+04 -9.40964e+04 Temperature Pressure (bar) Constr. rmsd 3.03921e+02 -4.57390e+01 1.98230e-04 DD step 30537499 load imb.: force 23.8% Step Time Lambda 30537500 610750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06707e+03 1.22500e+04 3.90245e+01 7.72806e+01 -9.12267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48641e+04 -1.50937e+04 -1.25751e+05 3.05943e+04 -9.51568e+04 Temperature Pressure (bar) Constr. rmsd 2.92650e+02 -5.15264e+01 1.83809e-04 DD step 30537999 load imb.: force 20.5% Step Time Lambda 30538000 610760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96786e+03 1.22645e+04 3.01972e+01 5.94569e+01 -9.07228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49939e+04 -1.53285e+04 -1.25723e+05 3.12362e+04 -9.44870e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 5.72141e+00 1.87372e-04 DD step 30538499 load imb.: force 21.9% Step Time Lambda 30538500 610770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19016e+03 1.21329e+04 3.22907e+01 8.34053e+01 -9.09184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48388e+04 -1.52588e+04 -1.25577e+05 3.13944e+04 -9.41830e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 5.71975e+00 1.90461e-04 DD step 30538999 load imb.: force 19.3% Step Time Lambda 30539000 610780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11073e+03 1.22011e+04 3.29981e+01 4.93010e+01 -9.08591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44279e+04 -1.51017e+04 -1.24995e+05 3.11145e+04 -9.38801e+04 Temperature Pressure (bar) Constr. rmsd 2.97626e+02 1.09093e+02 1.96333e-04 DD step 30539499 load imb.: force 19.2% Step Time Lambda 30539500 610790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26706e+03 1.24514e+04 3.08398e+01 7.21937e+01 -9.13535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49306e+04 -1.52846e+04 -1.25747e+05 3.13899e+04 -9.43573e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 7.13074e+01 2.00839e-04 DD step 30539999 load imb.: force 18.2% Step Time Lambda 30540000 610800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21915e+03 1.24337e+04 2.46341e+01 5.68351e+01 -9.10348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46161e+04 -1.53806e+04 -1.25297e+05 3.16627e+04 -9.36346e+04 Temperature Pressure (bar) Constr. rmsd 3.02869e+02 -3.38375e+01 1.95807e-04 DD step 30540499 load imb.: force 19.6% Step Time Lambda 30540500 610810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35349e+03 1.23311e+04 4.65938e+01 4.84885e+01 -9.10282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51133e+04 -1.53222e+04 -1.25684e+05 3.16107e+04 -9.40733e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 -1.53655e+01 2.07126e-04 DD step 30540999 load imb.: force 17.1% Step Time Lambda 30541000 610820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13031e+03 1.24763e+04 2.97694e+01 5.33215e+01 -9.08085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54964e+04 -1.54074e+04 -1.26023e+05 3.11242e+04 -9.48984e+04 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 -2.82275e+00 1.96994e-04 DD step 30541499 load imb.: force 21.2% Step Time Lambda 30541500 610830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17373e+03 1.22911e+04 5.29869e+01 6.51264e+01 -9.11576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51034e+04 -1.53546e+04 -1.26033e+05 3.14215e+04 -9.46112e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 9.16807e+01 1.91735e-04 DD step 30541999 load imb.: force 18.1% Step Time Lambda 30542000 610840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98372e+03 1.23514e+04 5.18924e+01 5.23548e+01 -9.06878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47854e+04 -1.52276e+04 -1.25261e+05 3.15234e+04 -9.37380e+04 Temperature Pressure (bar) Constr. rmsd 3.01537e+02 6.10428e-01 1.98778e-04 DD step 30542499 load imb.: force 18.2% Step Time Lambda 30542500 610850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22434e+03 1.21919e+04 3.63647e+01 5.27169e+01 -9.07998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48403e+04 -1.52305e+04 -1.25365e+05 3.16750e+04 -9.36902e+04 Temperature Pressure (bar) Constr. rmsd 3.02987e+02 3.06339e+01 1.87964e-04 DD step 30542999 load imb.: force 17.5% Step Time Lambda 30543000 610860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16939e+03 1.22806e+04 3.26991e+01 6.52299e+01 -9.02963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48462e+04 -1.52993e+04 -1.24894e+05 3.14614e+04 -9.34325e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 2.51921e+01 1.93786e-04 DD step 30543499 load imb.: force 17.8% Step Time Lambda 30543500 610870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15491e+03 1.23401e+04 3.88806e+01 5.80256e+01 -9.10964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50134e+04 -1.51568e+04 -1.25675e+05 3.08123e+04 -9.48622e+04 Temperature Pressure (bar) Constr. rmsd 2.94735e+02 3.46138e+01 1.94787e-04 DD step 30543999 load imb.: force 17.5% Step Time Lambda 30544000 610880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25743e+03 1.24640e+04 3.19843e+01 6.66200e+01 -9.13515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51772e+04 -1.53684e+04 -1.26077e+05 3.14508e+04 -9.46263e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 2.54684e+01 1.99137e-04 DD step 30544499 load imb.: force 16.3% Step Time Lambda 30544500 610890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01540e+03 1.21273e+04 3.82165e+01 5.23963e+01 -9.09545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45004e+04 -1.52861e+04 -1.25508e+05 3.14805e+04 -9.40271e+04 Temperature Pressure (bar) Constr. rmsd 3.01126e+02 -2.97921e+01 1.97007e-04 DD step 30544999 load imb.: force 17.5% Step Time Lambda 30545000 610900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09345e+03 1.24317e+04 3.52189e+01 4.61017e+01 -9.09152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49595e+04 -1.52626e+04 -1.25531e+05 3.12312e+04 -9.42996e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 9.86457e+00 2.02029e-04 DD step 30545499 load imb.: force 19.3% Step Time Lambda 30545500 610910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99526e+03 1.24734e+04 4.09628e+01 7.11588e+01 -9.10356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56312e+04 -1.54146e+04 -1.26501e+05 3.11502e+04 -9.53505e+04 Temperature Pressure (bar) Constr. rmsd 2.97967e+02 4.74425e+01 1.90341e-04 DD step 30545999 load imb.: force 19.5% Step Time Lambda 30546000 610920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07728e+03 1.22131e+04 3.17941e+01 6.16387e+01 -9.12582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46392e+04 -1.52755e+04 -1.25789e+05 3.13262e+04 -9.44629e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 2.59233e+01 2.02737e-04 DD step 30546499 load imb.: force 21.3% Step Time Lambda 30546500 610930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16665e+03 1.23444e+04 2.02780e+01 7.16596e+01 -9.15143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49016e+04 -1.52408e+04 -1.26054e+05 3.10300e+04 -9.50236e+04 Temperature Pressure (bar) Constr. rmsd 2.96817e+02 -6.21886e+01 2.00324e-04 DD step 30546999 load imb.: force 22.6% Step Time Lambda 30547000 610940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03349e+03 1.21671e+04 3.19437e+01 5.74601e+01 -9.07060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44127e+04 -1.52969e+04 -1.25126e+05 3.17028e+04 -9.34229e+04 Temperature Pressure (bar) Constr. rmsd 3.03253e+02 -2.89050e+01 1.97965e-04 DD step 30547499 load imb.: force 21.5% Step Time Lambda 30547500 610950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10937e+03 1.23572e+04 2.19079e+01 6.59744e+01 -9.15503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46311e+04 -1.53436e+04 -1.25971e+05 3.11795e+04 -9.47910e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 -4.57799e+01 1.95380e-04 DD step 30547999 load imb.: force 19.6% Step Time Lambda 30548000 610960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80011e+03 1.23379e+04 4.15371e+01 8.36535e+01 -9.11837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45044e+04 -1.50511e+04 -1.25476e+05 3.14907e+04 -9.39853e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 2.71473e+00 1.99650e-04 DD step 30548499 load imb.: force 19.9% Step Time Lambda 30548500 610970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80827e+03 1.20355e+04 2.33487e+01 6.24266e+01 -9.12742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44129e+04 -1.50953e+04 -1.25853e+05 3.12294e+04 -9.46234e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 -6.69966e+00 1.96196e-04 DD step 30548999 load imb.: force 17.6% Step Time Lambda 30549000 610980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97007e+03 1.21820e+04 4.54200e+01 5.57462e+01 -9.10738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46633e+04 -1.52625e+04 -1.25746e+05 3.15607e+04 -9.41857e+04 Temperature Pressure (bar) Constr. rmsd 3.01893e+02 9.01982e+01 2.09377e-04 DD step 30549499 load imb.: force 22.5% Step Time Lambda 30549500 610990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15579e+03 1.21768e+04 3.41880e+01 4.42150e+01 -9.06867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43491e+04 -1.52356e+04 -1.24860e+05 3.17340e+04 -9.31265e+04 Temperature Pressure (bar) Constr. rmsd 3.03551e+02 3.74545e+01 1.96931e-04 DD step 30549999 load imb.: force 19.5% Step Time Lambda 30550000 611000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02655e+03 1.22045e+04 3.49845e+01 6.99380e+01 -9.08664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46807e+04 -1.52192e+04 -1.25430e+05 3.11297e+04 -9.43005e+04 Temperature Pressure (bar) Constr. rmsd 2.97771e+02 3.72089e+00 1.93175e-04 DD step 30550499 load imb.: force 17.3% Step Time Lambda 30550500 611010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13638e+03 1.22416e+04 3.75356e+01 6.60529e+01 -9.06579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42571e+04 -1.52451e+04 -1.24678e+05 3.12935e+04 -9.33850e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 -3.02126e+01 2.10170e-04 DD step 30550999 load imb.: force 20.5% Step Time Lambda 30551000 611020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98441e+03 1.21680e+04 3.00988e+01 8.34622e+01 -9.08534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46893e+04 -1.51901e+04 -1.25467e+05 3.11961e+04 -9.42708e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 5.98953e+01 1.88636e-04 DD step 30551499 load imb.: force 21.7% Step Time Lambda 30551500 611030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13918e+03 1.25778e+04 1.57838e+01 6.51203e+01 -9.13604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48643e+04 -1.53016e+04 -1.25728e+05 3.14734e+04 -9.42550e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 -3.25268e+01 1.93185e-04 DD step 30551999 load imb.: force 19.1% Step Time Lambda 30552000 611040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98872e+03 1.24200e+04 2.57845e+01 6.68981e+01 -9.09346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49651e+04 -1.54083e+04 -1.25807e+05 3.14602e+04 -9.43465e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 -2.57757e+01 2.01172e-04 DD step 30552499 load imb.: force 22.7% Step Time Lambda 30552500 611050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23353e+03 1.22751e+04 3.84991e+01 5.42444e+01 -9.15299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47159e+04 -1.53275e+04 -1.25972e+05 3.11251e+04 -9.48468e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 -9.27902e+00 1.87388e-04 DD step 30552999 load imb.: force 19.3% Step Time Lambda 30553000 611060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82505e+03 1.23882e+04 2.09403e+01 7.47579e+01 -9.10382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47609e+04 -1.52545e+04 -1.25745e+05 3.15653e+04 -9.41794e+04 Temperature Pressure (bar) Constr. rmsd 3.01938e+02 -2.38204e+01 1.94551e-04 DD step 30553499 load imb.: force 18.7% Step Time Lambda 30553500 611070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04300e+03 1.22415e+04 4.33922e+01 5.86082e+01 -9.13607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42911e+04 -1.52390e+04 -1.25504e+05 3.10059e+04 -9.44984e+04 Temperature Pressure (bar) Constr. rmsd 2.96587e+02 -4.83811e+01 1.88076e-04 DD step 30553999 load imb.: force 18.7% Step Time Lambda 30554000 611080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23236e+03 1.24113e+04 3.30983e+01 3.57450e+01 -9.15042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52682e+04 -1.54046e+04 -1.26464e+05 3.08922e+04 -9.55723e+04 Temperature Pressure (bar) Constr. rmsd 2.95499e+02 -1.09045e+02 1.95231e-04 DD step 30554499 load imb.: force 16.4% Step Time Lambda 30554500 611090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04053e+03 1.23878e+04 2.75521e+01 3.92794e+01 -9.10393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46392e+04 -1.51986e+04 -1.25382e+05 3.16063e+04 -9.37755e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 -3.72400e+01 1.92628e-04 DD step 30554999 load imb.: force 17.8% Step Time Lambda 30555000 611100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06453e+03 1.24737e+04 2.52314e+01 8.07526e+01 -9.13053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51629e+04 -1.52910e+04 -1.26115e+05 3.12341e+04 -9.48809e+04 Temperature Pressure (bar) Constr. rmsd 2.98769e+02 -3.13620e+01 2.13182e-04 DD step 30555499 load imb.: force 18.8% Step Time Lambda 30555500 611110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90756e+03 1.23357e+04 2.90389e+01 5.45571e+01 -9.09090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46044e+04 -1.52598e+04 -1.25446e+05 3.10506e+04 -9.43957e+04 Temperature Pressure (bar) Constr. rmsd 2.97014e+02 -2.93499e+01 1.85306e-04 DD step 30555999 load imb.: force 20.0% Step Time Lambda 30556000 611120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99173e+03 1.21749e+04 4.10010e+01 4.48644e+01 -9.10596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45735e+04 -1.51495e+04 -1.25530e+05 3.16138e+04 -9.39163e+04 Temperature Pressure (bar) Constr. rmsd 3.02401e+02 3.34820e+01 2.03767e-04 DD step 30556499 load imb.: force 19.3% Step Time Lambda 30556500 611130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10446e+03 1.24167e+04 1.90500e+01 5.58411e+01 -9.12487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47945e+04 -1.52438e+04 -1.25691e+05 3.10317e+04 -9.46593e+04 Temperature Pressure (bar) Constr. rmsd 2.96833e+02 -1.77771e+00 1.95102e-04 DD step 30556999 load imb.: force 16.8% Step Time Lambda 30557000 611140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16659e+03 1.23104e+04 2.50957e+01 8.34194e+01 -9.19819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45732e+04 -1.52841e+04 -1.26254e+05 3.09406e+04 -9.53132e+04 Temperature Pressure (bar) Constr. rmsd 2.95962e+02 -5.30198e+00 2.06392e-04 DD step 30557499 load imb.: force 21.0% Step Time Lambda 30557500 611150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09486e+03 1.23060e+04 3.85424e+01 6.36555e+01 -9.09491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56974e+04 -1.53913e+04 -1.26535e+05 3.18017e+04 -9.47330e+04 Temperature Pressure (bar) Constr. rmsd 3.04199e+02 -2.62418e+01 2.06935e-04 DD step 30557999 load imb.: force 23.8% Step Time Lambda 30558000 611160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99113e+03 1.22171e+04 2.02016e+01 5.48871e+01 -9.09784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48857e+04 -1.51467e+04 -1.25727e+05 3.10278e+04 -9.46996e+04 Temperature Pressure (bar) Constr. rmsd 2.96796e+02 -1.80951e+01 1.95410e-04 DD step 30558499 load imb.: force 19.9% Step Time Lambda 30558500 611170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10687e+03 1.25882e+04 2.62916e+01 5.76590e+01 -9.15637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49870e+04 -1.53218e+04 -1.26093e+05 3.12007e+04 -9.48928e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 1.26109e+02 2.07333e-04 DD step 30558999 load imb.: force 17.3% Step Time Lambda 30559000 611180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13837e+03 1.23590e+04 2.57183e+01 5.37290e+01 -9.11418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53222e+04 -1.53403e+04 -1.26228e+05 3.11195e+04 -9.51080e+04 Temperature Pressure (bar) Constr. rmsd 2.97673e+02 3.05353e+01 1.90982e-04 DD step 30559499 load imb.: force 19.7% Step Time Lambda 30559500 611190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04439e+03 1.22690e+04 1.90311e+01 5.02007e+01 -9.17131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45639e+04 -1.51078e+04 -1.26002e+05 3.12133e+04 -9.47888e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 -1.52714e+01 1.99200e-04 DD step 30559999 load imb.: force 19.2% Step Time Lambda 30560000 611200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92577e+03 1.21582e+04 2.39886e+01 7.01764e+01 -9.12939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41217e+04 -1.51138e+04 -1.25351e+05 3.17267e+04 -9.36245e+04 Temperature Pressure (bar) Constr. rmsd 3.03481e+02 1.20133e+01 1.90193e-04 DD step 30560499 load imb.: force 17.6% Step Time Lambda 30560500 611210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98163e+03 1.20084e+04 3.84750e+01 7.40340e+01 -9.10731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45947e+04 -1.52267e+04 -1.25792e+05 3.11471e+04 -9.46450e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 9.44059e+01 1.79174e-04 DD step 30560999 load imb.: force 18.9% Step Time Lambda 30561000 611220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09878e+03 1.21424e+04 3.38409e+01 5.11778e+01 -9.15759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44690e+04 -1.51107e+04 -1.25829e+05 3.13912e+04 -9.44381e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 -1.99198e+01 2.03849e-04 DD step 30561499 load imb.: force 18.0% Step Time Lambda 30561500 611230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02808e+03 1.22290e+04 1.74159e+01 4.39216e+01 -9.11046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47488e+04 -1.51778e+04 -1.25713e+05 3.13207e+04 -9.43920e+04 Temperature Pressure (bar) Constr. rmsd 2.99598e+02 -9.39278e+00 1.95425e-04 DD step 30561999 load imb.: force 20.8% Step Time Lambda 30562000 611240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17571e+03 1.23356e+04 2.60455e+01 5.63889e+01 -9.13899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48562e+04 -1.52344e+04 -1.25887e+05 3.13414e+04 -9.45454e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 2.94413e+01 1.93451e-04 DD step 30562499 load imb.: force 17.4% Step Time Lambda 30562500 611250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15223e+03 1.21462e+04 3.24320e+01 6.17863e+01 -9.13921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47898e+04 -1.52796e+04 -1.26069e+05 3.16895e+04 -9.43794e+04 Temperature Pressure (bar) Constr. rmsd 3.03126e+02 3.70016e+01 2.03486e-04 DD step 30562999 load imb.: force 18.5% Step Time Lambda 30563000 611260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99924e+03 1.22692e+04 2.84536e+01 5.45252e+01 -9.12394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54616e+04 -1.52391e+04 -1.26589e+05 3.07862e+04 -9.58025e+04 Temperature Pressure (bar) Constr. rmsd 2.94485e+02 -1.74163e+01 1.97410e-04 DD step 30563499 load imb.: force 18.4% Step Time Lambda 30563500 611270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24391e+03 1.22843e+04 2.70071e+01 5.77849e+01 -9.11077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49081e+04 -1.54305e+04 -1.25833e+05 3.07439e+04 -9.50894e+04 Temperature Pressure (bar) Constr. rmsd 2.94080e+02 5.54269e+00 1.86323e-04 DD step 30563999 load imb.: force 18.7% Step Time Lambda 30564000 611280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13856e+03 1.19358e+04 1.58315e+01 1.00170e+02 -9.13663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45524e+04 -1.51359e+04 -1.25864e+05 3.17051e+04 -9.41591e+04 Temperature Pressure (bar) Constr. rmsd 3.03275e+02 1.14722e+02 2.06526e-04 DD step 30564499 load imb.: force 18.0% Step Time Lambda 30564500 611290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01252e+03 1.21696e+04 2.87637e+01 7.83394e+01 -9.12671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48167e+04 -1.52220e+04 -1.26017e+05 3.11860e+04 -9.48305e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 -5.83161e+01 1.80935e-04 DD step 30564999 load imb.: force 21.5% Step Time Lambda 30565000 611300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19190e+03 1.24117e+04 4.28516e+01 5.16796e+01 -9.10102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50141e+04 -1.53282e+04 -1.25654e+05 3.12698e+04 -9.43847e+04 Temperature Pressure (bar) Constr. rmsd 2.99110e+02 -2.55249e+01 1.99560e-04 DD step 30565499 load imb.: force 22.1% Step Time Lambda 30565500 611310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20194e+03 1.23690e+04 3.31869e+01 5.58034e+01 -9.11323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52697e+04 -1.54331e+04 -1.26175e+05 3.16018e+04 -9.45734e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 6.77241e+00 1.98940e-04 DD step 30565999 load imb.: force 18.5% Step Time Lambda 30566000 611320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13735e+03 1.20634e+04 4.09870e+01 6.14402e+01 -9.10085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50800e+04 -1.52258e+04 -1.26011e+05 3.12386e+04 -9.47725e+04 Temperature Pressure (bar) Constr. rmsd 2.98812e+02 2.79887e+01 1.91891e-04 DD step 30566499 load imb.: force 19.5% Step Time Lambda 30566500 611330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11247e+03 1.23742e+04 2.88665e+01 7.75532e+01 -9.16328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46625e+04 -1.52889e+04 -1.25991e+05 3.13368e+04 -9.46543e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 -2.91300e+01 1.96890e-04 DD step 30566999 load imb.: force 16.8% Step Time Lambda 30567000 611340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08414e+03 1.20496e+04 3.27455e+01 8.04784e+01 -9.12230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48128e+04 -1.51722e+04 -1.25961e+05 3.13584e+04 -9.46025e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 4.74271e+01 1.91784e-04 DD step 30567499 load imb.: force 20.1% Step Time Lambda 30567500 611350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00088e+03 1.23819e+04 3.93328e+01 6.28702e+01 -9.14552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50838e+04 -1.54245e+04 -1.26479e+05 3.11821e+04 -9.52965e+04 Temperature Pressure (bar) Constr. rmsd 2.98272e+02 2.73423e+00 1.93095e-04 DD step 30567999 load imb.: force 21.6% Step Time Lambda 30568000 611360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00666e+03 1.22569e+04 2.46012e+01 5.23532e+01 -9.14569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43340e+04 -1.53756e+04 -1.25826e+05 3.18185e+04 -9.40075e+04 Temperature Pressure (bar) Constr. rmsd 3.04360e+02 -3.83623e+01 1.98826e-04 DD step 30568499 load imb.: force 19.8% Step Time Lambda 30568500 611370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97473e+03 1.20933e+04 4.47896e+01 4.32168e+01 -9.09607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46132e+04 -1.52117e+04 -1.25630e+05 3.14508e+04 -9.41787e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 5.47936e+01 1.90989e-04 DD step 30568999 load imb.: force 18.8% Step Time Lambda 30569000 611380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11770e+03 1.23213e+04 2.89197e+01 5.82992e+01 -9.09855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55216e+04 -1.53845e+04 -1.26365e+05 3.10599e+04 -9.53056e+04 Temperature Pressure (bar) Constr. rmsd 2.97103e+02 2.59680e+01 1.98502e-04 DD step 30569499 load imb.: force 17.5% Step Time Lambda 30569500 611390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00082e+03 1.22118e+04 5.34573e+01 6.48631e+01 -9.11393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46620e+04 -1.51806e+04 -1.25651e+05 3.12837e+04 -9.43672e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 1.80129e+01 1.95508e-04 DD step 30569999 load imb.: force 17.7% Step Time Lambda 30570000 611400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86889e+03 1.22820e+04 3.01276e+01 5.11644e+01 -9.10478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48248e+04 -1.53181e+04 -1.25958e+05 3.11303e+04 -9.48281e+04 Temperature Pressure (bar) Constr. rmsd 2.97777e+02 3.10384e+01 1.95494e-04 DD step 30570499 load imb.: force 22.8% Step Time Lambda 30570500 611410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10972e+03 1.24175e+04 3.75930e+01 7.25405e+01 -9.08378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50186e+04 -1.54430e+04 -1.25662e+05 3.16827e+04 -9.39793e+04 Temperature Pressure (bar) Constr. rmsd 3.03061e+02 3.34888e+01 1.95101e-04 DD step 30570999 load imb.: force 19.9% Step Time Lambda 30571000 611420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39985e+03 1.24242e+04 2.67654e+01 4.92064e+01 -9.10676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50989e+04 -1.54695e+04 -1.25736e+05 3.09657e+04 -9.47702e+04 Temperature Pressure (bar) Constr. rmsd 2.96202e+02 3.46618e+01 1.96438e-04 DD step 30571499 load imb.: force 20.4% Step Time Lambda 30571500 611430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13936e+03 1.23237e+04 3.16268e+01 6.13447e+01 -9.12743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49830e+04 -1.52084e+04 -1.25910e+05 3.15473e+04 -9.43624e+04 Temperature Pressure (bar) Constr. rmsd 3.01765e+02 -2.31354e+01 1.91651e-04 DD step 30571999 load imb.: force 18.7% Step Time Lambda 30572000 611440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17586e+03 1.23945e+04 3.92436e+01 6.47269e+01 -9.11817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46039e+04 -1.53358e+04 -1.25447e+05 3.13634e+04 -9.40837e+04 Temperature Pressure (bar) Constr. rmsd 3.00007e+02 -7.74548e+01 1.89647e-04 DD step 30572499 load imb.: force 20.6% Step Time Lambda 30572500 611450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10059e+03 1.23471e+04 2.43365e+01 5.46758e+01 -9.11808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54139e+04 -1.52806e+04 -1.26349e+05 3.18442e+04 -9.45044e+04 Temperature Pressure (bar) Constr. rmsd 3.04605e+02 2.21832e+01 2.03538e-04 DD step 30572999 load imb.: force 18.1% Step Time Lambda 30573000 611460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98273e+03 1.22312e+04 4.33164e+01 7.65085e+01 -9.09863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44847e+04 -1.52198e+04 -1.25357e+05 3.17704e+04 -9.35865e+04 Temperature Pressure (bar) Constr. rmsd 3.03900e+02 2.46022e+01 1.99983e-04 DD step 30573499 load imb.: force 20.5% Step Time Lambda 30573500 611470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09054e+03 1.20141e+04 2.61490e+01 6.02567e+01 -9.07106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46418e+04 -1.51901e+04 -1.25351e+05 3.16957e+04 -9.36557e+04 Temperature Pressure (bar) Constr. rmsd 3.03185e+02 -4.77211e+01 2.00818e-04 DD step 30573999 load imb.: force 20.2% Step Time Lambda 30574000 611480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05509e+03 1.19981e+04 2.20136e+01 6.38028e+01 -9.13131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47595e+04 -1.51793e+04 -1.26113e+05 3.14325e+04 -9.46805e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 9.90245e+01 1.99738e-04 DD step 30574499 load imb.: force 20.4% Step Time Lambda 30574500 611490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92592e+03 1.21317e+04 3.38380e+01 6.92998e+01 -9.06331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47918e+04 -1.51399e+04 -1.25404e+05 3.16287e+04 -9.37754e+04 Temperature Pressure (bar) Constr. rmsd 3.02544e+02 -2.44666e+01 2.01492e-04 DD step 30574999 load imb.: force 17.0% Step Time Lambda 30575000 611500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12959e+03 1.21481e+04 2.81345e+01 6.85538e+01 -9.07441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47556e+04 -1.52582e+04 -1.25383e+05 3.16091e+04 -9.37743e+04 Temperature Pressure (bar) Constr. rmsd 3.02356e+02 -4.92884e+01 1.98977e-04 DD step 30575499 load imb.: force 17.0% Step Time Lambda 30575500 611510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02609e+03 1.21609e+04 3.75129e+01 7.04699e+01 -9.10129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48969e+04 -1.52567e+04 -1.25872e+05 3.19334e+04 -9.39381e+04 Temperature Pressure (bar) Constr. rmsd 3.05459e+02 -7.28737e+01 2.05308e-04 DD step 30575999 load imb.: force 17.5% Step Time Lambda 30576000 611520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07941e+03 1.23984e+04 4.84632e+01 6.22858e+01 -9.14571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47359e+04 -1.52605e+04 -1.25865e+05 3.08809e+04 -9.49840e+04 Temperature Pressure (bar) Constr. rmsd 2.95391e+02 2.09821e+01 1.91874e-04 DD step 30576499 load imb.: force 20.5% Step Time Lambda 30576500 611530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14593e+03 1.23423e+04 3.78571e+01 6.28834e+01 -9.09114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47193e+04 -1.53246e+04 -1.25366e+05 3.15961e+04 -9.37701e+04 Temperature Pressure (bar) Constr. rmsd 3.02232e+02 -5.30165e+01 1.91876e-04 DD step 30576999 load imb.: force 17.6% Step Time Lambda 30577000 611540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13909e+03 1.22023e+04 5.25046e+01 7.56579e+01 -9.11852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45874e+04 -1.54420e+04 -1.25745e+05 3.14663e+04 -9.42788e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 -7.02127e+01 2.05460e-04 DD step 30577499 load imb.: force 20.3% Step Time Lambda 30577500 611550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92682e+03 1.22710e+04 2.97787e+01 4.64527e+01 -9.10967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45150e+04 -1.52669e+04 -1.25605e+05 3.15136e+04 -9.40910e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 2.51775e+00 2.00834e-04 DD step 30577999 load imb.: force 18.4% Step Time Lambda 30578000 611560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34201e+03 1.21520e+04 1.84663e+01 4.84958e+01 -9.10705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54668e+04 -1.52554e+04 -1.26232e+05 3.12457e+04 -9.49860e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 1.88122e+01 1.97606e-04 DD step 30578499 load imb.: force 20.7% Step Time Lambda 30578500 611570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15795e+03 1.21418e+04 2.49533e+01 4.22101e+01 -9.13461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50359e+04 -1.52150e+04 -1.26230e+05 3.15625e+04 -9.46675e+04 Temperature Pressure (bar) Constr. rmsd 3.01911e+02 1.11220e+02 2.05173e-04 DD step 30578999 load imb.: force 19.2% Step Time Lambda 30579000 611580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15456e+03 1.22934e+04 3.09603e+01 5.21004e+01 -9.12195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50114e+04 -1.52845e+04 -1.25984e+05 3.13822e+04 -9.46022e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 -3.17658e+01 2.03343e-04 DD step 30579499 load imb.: force 21.4% Step Time Lambda 30579500 611590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15394e+03 1.22651e+04 3.35727e+01 4.02686e+01 -9.11554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50532e+04 -1.54958e+04 -1.26212e+05 3.14754e+04 -9.47362e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 2.50192e+01 2.04628e-04 DD step 30579999 load imb.: force 21.8% Step Time Lambda 30580000 611600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23079e+03 1.19978e+04 3.58029e+01 4.13594e+01 -9.10076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44773e+04 -1.52674e+04 -1.25447e+05 3.04959e+04 -9.49506e+04 Temperature Pressure (bar) Constr. rmsd 2.91708e+02 9.67733e+00 1.83471e-04 DD step 30580499 load imb.: force 22.5% Step Time Lambda 30580500 611610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13484e+03 1.22780e+04 3.54869e+01 4.69989e+01 -9.14297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46170e+04 -1.53114e+04 -1.25863e+05 3.14505e+04 -9.44123e+04 Temperature Pressure (bar) Constr. rmsd 3.00839e+02 5.42406e+01 1.95335e-04 DD step 30580999 load imb.: force 20.4% Step Time Lambda 30581000 611620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86407e+03 1.21349e+04 2.97457e+01 3.31431e+01 -9.12614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45493e+04 -1.51182e+04 -1.25867e+05 3.13031e+04 -9.45639e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 2.70693e+01 1.96113e-04 DD step 30581499 load imb.: force 17.8% Step Time Lambda 30581500 611630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15565e+03 1.20624e+04 2.74111e+01 6.64955e+01 -9.12345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45882e+04 -1.52863e+04 -1.25797e+05 3.14546e+04 -9.43424e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 1.39874e+01 1.92288e-04 DD step 30581999 load imb.: force 17.3% Step Time Lambda 30582000 611640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18318e+03 1.20263e+04 3.37447e+01 5.96890e+01 -9.10459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46717e+04 -1.51946e+04 -1.25609e+05 3.12247e+04 -9.43846e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 1.02027e+02 1.92595e-04 DD step 30582499 load imb.: force 20.5% Step Time Lambda 30582500 611650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94866e+03 1.23535e+04 3.05543e+01 6.18318e+01 -9.07442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47372e+04 -1.54513e+04 -1.25538e+05 3.19607e+04 -9.35774e+04 Temperature Pressure (bar) Constr. rmsd 3.05720e+02 4.36754e+01 2.01196e-04 DD step 30582999 load imb.: force 20.8% Step Time Lambda 30583000 611660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92422e+03 1.21236e+04 1.56979e+01 5.55641e+01 -9.11716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43169e+04 -1.51335e+04 -1.25503e+05 3.14661e+04 -9.40368e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 4.34977e+01 1.96311e-04 DD step 30583499 load imb.: force 21.2% Step Time Lambda 30583500 611670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08297e+03 1.20649e+04 2.49057e+01 5.06152e+01 -9.10647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46677e+04 -1.51818e+04 -1.25691e+05 3.14886e+04 -9.42022e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 -2.60723e+01 1.88692e-04 DD step 30583999 load imb.: force 20.4% Step Time Lambda 30584000 611680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07823e+03 1.20544e+04 3.23809e+01 7.98412e+01 -9.12289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50455e+04 -1.52067e+04 -1.26236e+05 3.21065e+04 -9.41297e+04 Temperature Pressure (bar) Constr. rmsd 3.07114e+02 1.00952e+02 1.96316e-04 DD step 30584499 load imb.: force 21.4% Step Time Lambda 30584500 611690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88444e+03 1.19331e+04 2.97326e+01 7.75889e+01 -9.09819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48739e+04 -1.51828e+04 -1.26114e+05 3.15345e+04 -9.45792e+04 Temperature Pressure (bar) Constr. rmsd 3.01643e+02 7.47676e+01 1.94417e-04 DD step 30584999 load imb.: force 18.9% Step Time Lambda 30585000 611700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19255e+03 1.19534e+04 2.69961e+01 5.61768e+01 -9.08793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47662e+04 -1.50860e+04 -1.25502e+05 3.12057e+04 -9.42967e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 2.03086e+01 1.96881e-04 DD step 30585499 load imb.: force 18.3% Step Time Lambda 30585500 611710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13169e+03 1.20607e+04 3.01463e+01 7.66716e+01 -9.12996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39661e+04 -1.51671e+04 -1.25134e+05 3.13604e+04 -9.37732e+04 Temperature Pressure (bar) Constr. rmsd 2.99977e+02 -3.86584e+01 1.98175e-04 DD step 30585999 load imb.: force 20.1% Step Time Lambda 30586000 611720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14153e+03 1.21594e+04 3.82439e+01 6.00553e+01 -9.05198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53337e+04 -1.52512e+04 -1.25705e+05 3.15046e+04 -9.42009e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 8.08688e+01 2.03932e-04 DD step 30586499 load imb.: force 17.8% Step Time Lambda 30586500 611730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99883e+03 1.24174e+04 2.65437e+01 4.88743e+01 -9.11940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43068e+04 -1.52576e+04 -1.25267e+05 3.12263e+04 -9.40404e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 -5.52540e+01 1.89814e-04 DD step 30586999 load imb.: force 17.9% Step Time Lambda 30587000 611740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98081e+03 1.23109e+04 4.21905e+01 5.58775e+01 -9.17584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42400e+04 -1.52657e+04 -1.25874e+05 3.18017e+04 -9.40726e+04 Temperature Pressure (bar) Constr. rmsd 3.04199e+02 -1.78575e+01 1.95277e-04 DD step 30587499 load imb.: force 17.4% Step Time Lambda 30587500 611750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03807e+03 1.23378e+04 3.54074e+01 4.98861e+01 -9.15027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50467e+04 -1.52768e+04 -1.26365e+05 3.12708e+04 -9.50943e+04 Temperature Pressure (bar) Constr. rmsd 2.99121e+02 3.43992e+01 1.94615e-04 DD step 30587999 load imb.: force 19.5% Step Time Lambda 30588000 611760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04928e+03 1.22699e+04 2.35226e+01 4.96518e+01 -9.07080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51951e+04 -1.52968e+04 -1.25808e+05 3.16308e+04 -9.41768e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 3.54657e+01 1.80893e-04 DD step 30588499 load imb.: force 21.6% Step Time Lambda 30588500 611770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94367e+03 1.23137e+04 2.95694e+01 6.55019e+01 -9.16689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45908e+04 -1.53677e+04 -1.26275e+05 3.13989e+04 -9.48761e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 4.61797e+01 1.90874e-04 DD step 30588999 load imb.: force 18.3% Step Time Lambda 30589000 611780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09182e+03 1.20764e+04 5.10406e+01 4.85430e+01 -9.06938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42108e+04 -1.52187e+04 -1.24855e+05 3.16459e+04 -9.32096e+04 Temperature Pressure (bar) Constr. rmsd 3.02708e+02 5.85420e+01 2.03472e-04 DD step 30589499 load imb.: force 20.2% Step Time Lambda 30589500 611790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07568e+03 1.23295e+04 2.79325e+01 4.64199e+01 -9.09485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47019e+04 -1.51926e+04 -1.25363e+05 3.16481e+04 -9.37153e+04 Temperature Pressure (bar) Constr. rmsd 3.02730e+02 1.95121e+01 1.88893e-04 DD step 30589999 load imb.: force 22.5% Step Time Lambda 30590000 611800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23090e+03 1.23083e+04 3.10594e+01 6.68274e+01 -9.04991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44263e+04 -1.52382e+04 -1.24527e+05 3.12452e+04 -9.32814e+04 Temperature Pressure (bar) Constr. rmsd 2.98875e+02 -3.76934e+00 1.91646e-04 DD step 30590499 load imb.: force 17.7% Step Time Lambda 30590500 611810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13956e+03 1.24640e+04 2.00016e+01 7.98186e+01 -9.12161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52253e+04 -1.54975e+04 -1.26235e+05 3.14129e+04 -9.48226e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 -7.79272e+01 1.86268e-04 DD step 30590999 load imb.: force 17.8% Step Time Lambda 30591000 611820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04785e+03 1.22922e+04 2.58771e+01 5.89324e+01 -9.08474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44673e+04 -1.52346e+04 -1.25124e+05 3.12237e+04 -9.39007e+04 Temperature Pressure (bar) Constr. rmsd 2.98670e+02 -5.55017e+01 1.85993e-04 DD step 30591499 load imb.: force 16.2% Step Time Lambda 30591500 611830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87370e+03 1.23340e+04 2.19206e+01 6.57634e+01 -9.07475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47901e+04 -1.52687e+04 -1.25511e+05 3.10265e+04 -9.44845e+04 Temperature Pressure (bar) Constr. rmsd 2.96783e+02 -5.12110e+01 1.79606e-04 DD step 30591999 load imb.: force 19.6% Step Time Lambda 30592000 611840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21811e+03 1.23987e+04 2.06938e+01 6.63930e+01 -9.13223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52881e+04 -1.54697e+04 -1.26376e+05 3.11523e+04 -9.52240e+04 Temperature Pressure (bar) Constr. rmsd 2.97987e+02 -1.92353e+00 1.78790e-04 DD step 30592499 load imb.: force 18.5% Step Time Lambda 30592500 611850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11617e+03 1.23103e+04 3.53887e+01 6.92821e+01 -9.14120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47386e+04 -1.53238e+04 -1.25943e+05 3.16905e+04 -9.42527e+04 Temperature Pressure (bar) Constr. rmsd 3.03135e+02 -1.10968e+02 2.02593e-04 DD step 30592999 load imb.: force 19.6% Step Time Lambda 30593000 611860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99319e+03 1.21876e+04 2.89842e+01 5.61859e+01 -9.16049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45853e+04 -1.52909e+04 -1.26215e+05 3.12734e+04 -9.49419e+04 Temperature Pressure (bar) Constr. rmsd 2.99145e+02 -5.16117e+01 2.03308e-04 DD step 30593499 load imb.: force 18.0% Step Time Lambda 30593500 611870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07634e+03 1.23529e+04 3.40079e+01 7.97265e+01 -9.13571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50540e+04 -1.53579e+04 -1.26226e+05 3.09326e+04 -9.52936e+04 Temperature Pressure (bar) Constr. rmsd 2.95885e+02 -8.13793e+01 1.97847e-04 DD step 30593999 load imb.: force 17.3% Step Time Lambda 30594000 611880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01718e+03 1.22723e+04 5.35290e+01 6.29753e+01 -9.13222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45669e+04 -1.51869e+04 -1.25670e+05 3.15840e+04 -9.40860e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 -5.36321e-02 1.91242e-04 DD step 30594499 load imb.: force 17.1% Step Time Lambda 30594500 611890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18522e+03 1.20845e+04 2.77934e+01 4.84444e+01 -9.13472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45093e+04 -1.51473e+04 -1.25658e+05 3.11801e+04 -9.44778e+04 Temperature Pressure (bar) Constr. rmsd 2.98252e+02 2.73473e+00 2.14016e-04 DD step 30594999 load imb.: force 19.5% Step Time Lambda 30595000 611900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28119e+03 1.22028e+04 3.33585e+01 6.49090e+01 -9.13808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48411e+04 -1.53135e+04 -1.25953e+05 3.19464e+04 -9.40067e+04 Temperature Pressure (bar) Constr. rmsd 3.05583e+02 -5.84887e+01 2.02034e-04 DD step 30595499 load imb.: force 17.1% Step Time Lambda 30595500 611910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05494e+03 1.23437e+04 5.02067e+01 7.44756e+01 -9.10372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45008e+04 -1.52453e+04 -1.25260e+05 3.13208e+04 -9.39391e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 -5.87795e+01 1.81346e-04 DD step 30595999 load imb.: force 20.5% Step Time Lambda 30596000 611920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01675e+03 1.22733e+04 2.05096e+01 6.08186e+01 -9.13672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45848e+04 -1.52657e+04 -1.25846e+05 3.16436e+04 -9.42027e+04 Temperature Pressure (bar) Constr. rmsd 3.02686e+02 1.06572e+02 1.92876e-04 DD step 30596499 load imb.: force 17.3% Step Time Lambda 30596500 611930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02407e+03 1.22409e+04 2.56490e+01 5.81580e+01 -9.09214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49310e+04 -1.52498e+04 -1.25753e+05 3.11997e+04 -9.45537e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 -1.62500e+01 2.00258e-04 DD step 30596999 load imb.: force 16.8% Step Time Lambda 30597000 611940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12023e+03 1.23604e+04 3.03827e+01 7.41002e+01 -9.14293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58099e+04 -1.52187e+04 -1.26873e+05 3.09579e+04 -9.59150e+04 Temperature Pressure (bar) Constr. rmsd 2.96127e+02 -7.30247e+00 1.95858e-04 DD step 30597499 load imb.: force 21.4% Step Time Lambda 30597500 611950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89252e+03 1.23598e+04 4.35971e+01 6.84873e+01 -9.05674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54773e+04 -1.53114e+04 -1.25992e+05 3.17977e+04 -9.41940e+04 Temperature Pressure (bar) Constr. rmsd 3.04161e+02 3.66180e+01 1.93670e-04 DD step 30597999 load imb.: force 20.8% Step Time Lambda 30598000 611960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87168e+03 1.21545e+04 3.93759e+01 6.25624e+01 -9.07268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40829e+04 -1.49967e+04 -1.24678e+05 3.17247e+04 -9.29537e+04 Temperature Pressure (bar) Constr. rmsd 3.03462e+02 9.77509e+01 2.00741e-04 DD step 30598499 load imb.: force 20.3% Step Time Lambda 30598500 611970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08364e+03 1.22705e+04 3.14595e+01 8.02281e+01 -9.05862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49951e+04 -1.51996e+04 -1.25315e+05 3.12293e+04 -9.40858e+04 Temperature Pressure (bar) Constr. rmsd 2.98723e+02 1.73890e+00 2.01812e-04 DD step 30598999 load imb.: force 16.8% Step Time Lambda 30599000 611980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12631e+03 1.23606e+04 4.98632e+01 3.41393e+01 -9.12361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53944e+04 -1.52456e+04 -1.26305e+05 3.14912e+04 -9.48140e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 6.28669e+01 1.84860e-04 DD step 30599499 load imb.: force 18.8% Step Time Lambda 30599500 611990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97994e+03 1.24303e+04 3.07949e+01 6.79129e+01 -9.09457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48136e+04 -1.53018e+04 -1.25552e+05 3.14379e+04 -9.41142e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 -7.41156e+01 2.04845e-04 DD step 30599999 load imb.: force 18.6% Step Time Lambda 30600000 612000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11683e+03 1.23181e+04 3.19433e+01 5.81050e+01 -9.10194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47979e+04 -1.51919e+04 -1.25484e+05 3.12607e+04 -9.42234e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 2.95869e+01 2.04096e-04 DD step 30600499 load imb.: force 19.4% Step Time Lambda 30600500 612010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98902e+03 1.22031e+04 3.30348e+01 6.27482e+01 -9.09359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49192e+04 -1.52816e+04 -1.25849e+05 3.14990e+04 -9.43498e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 -1.69160e+01 1.94693e-04 DD step 30600999 load imb.: force 16.3% Step Time Lambda 30601000 612020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06557e+03 1.23237e+04 3.94496e+01 7.73145e+01 -9.16341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47214e+04 -1.53204e+04 -1.26170e+05 3.14850e+04 -9.46849e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 5.37608e+01 2.02547e-04 DD step 30601499 load imb.: force 17.3% Step Time Lambda 30601500 612030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12734e+03 1.23353e+04 3.31901e+01 5.65684e+01 -9.09145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49518e+04 -1.52697e+04 -1.25584e+05 3.17745e+04 -9.38091e+04 Temperature Pressure (bar) Constr. rmsd 3.03938e+02 3.62270e+01 2.03256e-04 DD step 30601999 load imb.: force 21.1% Step Time Lambda 30602000 612040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04753e+03 1.22187e+04 3.49262e+01 7.75901e+01 -9.14981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48917e+04 -1.52195e+04 -1.26230e+05 3.16983e+04 -9.45322e+04 Temperature Pressure (bar) Constr. rmsd 3.03210e+02 -4.57584e+01 1.97905e-04 DD step 30602499 load imb.: force 19.3% Step Time Lambda 30602500 612050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00374e+03 1.20692e+04 4.53727e+01 5.30570e+01 -9.12035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46234e+04 -1.51235e+04 -1.25779e+05 3.12579e+04 -9.45211e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 -5.75948e+01 1.98354e-04 DD step 30602999 load imb.: force 19.7% Step Time Lambda 30603000 612060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15115e+03 1.23951e+04 2.70058e+01 5.62412e+01 -9.14695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49890e+04 -1.52248e+04 -1.26054e+05 3.12128e+04 -9.48410e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 -5.61770e+01 2.03723e-04 DD step 30603499 load imb.: force 16.4% Step Time Lambda 30603500 612070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22987e+03 1.20984e+04 3.76303e+01 7.09540e+01 -9.07533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47623e+04 -1.51439e+04 -1.25223e+05 3.13747e+04 -9.38479e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 5.53200e+01 2.05848e-04 DD step 30603999 load imb.: force 17.3% Step Time Lambda 30604000 612080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04118e+03 1.24440e+04 3.93085e+01 4.70357e+01 -9.11062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44553e+04 -1.54130e+04 -1.25403e+05 3.13134e+04 -9.40895e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 -7.26640e+01 1.96726e-04 DD step 30604499 load imb.: force 18.5% Step Time Lambda 30604500 612090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11226e+03 1.20607e+04 5.10184e+01 5.05958e+01 -9.11184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41231e+04 -1.52812e+04 -1.25248e+05 3.15845e+04 -9.36637e+04 Temperature Pressure (bar) Constr. rmsd 3.02121e+02 3.28865e+01 1.90233e-04 DD step 30604999 load imb.: force 19.1% Step Time Lambda 30605000 612100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08200e+03 1.21297e+04 2.63775e+01 8.83223e+01 -9.11742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43574e+04 -1.52174e+04 -1.25423e+05 3.12322e+04 -9.41904e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 -6.85699e+01 1.97646e-04 DD step 30605499 load imb.: force 16.5% Step Time Lambda 30605500 612110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99395e+03 1.22556e+04 3.14754e+01 6.19922e+01 -9.13350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50922e+04 -1.52910e+04 -1.26375e+05 3.13309e+04 -9.50442e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 -2.50262e+00 1.99150e-04 DD step 30605999 load imb.: force 18.8% Step Time Lambda 30606000 612120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13097e+03 1.21214e+04 3.42532e+01 8.12289e+01 -9.14905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43790e+04 -1.52599e+04 -1.25762e+05 3.15513e+04 -9.42102e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 3.05815e+01 1.96583e-04 DD step 30606499 load imb.: force 18.4% Step Time Lambda 30606500 612130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20774e+03 1.23028e+04 4.61147e+01 3.46722e+01 -9.08904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54132e+04 -1.53710e+04 -1.26083e+05 3.12186e+04 -9.48648e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 -2.18072e+01 1.92929e-04 DD step 30606999 load imb.: force 18.3% Step Time Lambda 30607000 612140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15357e+03 1.22428e+04 5.59821e+01 7.94607e+01 -9.17877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48099e+04 -1.52325e+04 -1.26298e+05 3.12922e+04 -9.50062e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 -1.68397e+01 1.99349e-04 DD step 30607499 load imb.: force 17.4% Step Time Lambda 30607500 612150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01712e+03 1.23591e+04 2.41142e+01 7.13426e+01 -9.11272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40016e+04 -1.52377e+04 -1.24895e+05 3.15719e+04 -9.33228e+04 Temperature Pressure (bar) Constr. rmsd 3.02001e+02 5.23191e+00 2.04877e-04 DD step 30607999 load imb.: force 18.4% Step Time Lambda 30608000 612160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04200e+03 1.22270e+04 2.26668e+01 4.84112e+01 -9.06658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48446e+04 -1.51727e+04 -1.25343e+05 3.14385e+04 -9.39046e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 -2.64974e+01 1.90401e-04 DD step 30608499 load imb.: force 22.2% Step Time Lambda 30608500 612170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14542e+03 1.21372e+04 3.22109e+01 5.64947e+01 -9.11578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51774e+04 -1.51699e+04 -1.26134e+05 3.11933e+04 -9.49404e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 -2.08938e+01 2.00258e-04 DD step 30608999 load imb.: force 20.7% Step Time Lambda 30609000 612180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04099e+03 1.20667e+04 1.89296e+01 6.57669e+01 -9.13102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44328e+04 -1.51910e+04 -1.25742e+05 3.15346e+04 -9.42069e+04 Temperature Pressure (bar) Constr. rmsd 3.01644e+02 -3.12694e+01 1.98849e-04 DD step 30609499 load imb.: force 20.5% Step Time Lambda 30609500 612190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13276e+03 1.24507e+04 3.11164e+01 7.21577e+01 -9.15916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52958e+04 -1.53903e+04 -1.26591e+05 3.12273e+04 -9.53636e+04 Temperature Pressure (bar) Constr. rmsd 2.98705e+02 1.97406e+01 1.92237e-04 DD step 30609999 load imb.: force 18.9% Step Time Lambda 30610000 612200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09803e+03 1.19665e+04 3.74550e+01 5.85267e+01 -9.11158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38040e+04 -1.51817e+04 -1.24941e+05 3.16713e+04 -9.32697e+04 Temperature Pressure (bar) Constr. rmsd 3.02952e+02 -7.99361e+01 1.97042e-04 DD step 30610499 load imb.: force 19.0% Step Time Lambda 30610500 612210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88477e+03 1.23807e+04 3.53321e+01 6.14606e+01 -9.09494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50723e+04 -1.52697e+04 -1.25929e+05 3.13713e+04 -9.45578e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 7.82185e+01 1.99045e-04 DD step 30610999 load imb.: force 16.8% Step Time Lambda 30611000 612220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00754e+03 1.21145e+04 5.07649e+01 4.80818e+01 -9.10020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42958e+04 -1.51103e+04 -1.25187e+05 3.14419e+04 -9.37452e+04 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 1.00149e+02 1.93858e-04 DD step 30611499 load imb.: force 21.4% Step Time Lambda 30611500 612230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01465e+03 1.23283e+04 3.07253e+01 6.86559e+01 -9.16055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46063e+04 -1.51884e+04 -1.25958e+05 3.09927e+04 -9.49651e+04 Temperature Pressure (bar) Constr. rmsd 2.96461e+02 1.09090e+01 1.92758e-04 DD step 30611999 load imb.: force 18.0% Step Time Lambda 30612000 612240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12780e+03 1.23618e+04 4.23624e+01 4.01485e+01 -9.12549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55462e+04 -1.53017e+04 -1.26531e+05 3.16105e+04 -9.49201e+04 Temperature Pressure (bar) Constr. rmsd 3.02370e+02 -1.20002e+01 2.01538e-04 DD step 30612499 load imb.: force 21.0% Step Time Lambda 30612500 612250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03536e+03 1.20983e+04 4.41848e+01 5.85713e+01 -9.05899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50871e+04 -1.51185e+04 -1.25559e+05 3.13297e+04 -9.42294e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 1.79097e+01 1.89616e-04 DD step 30612999 load imb.: force 19.1% Step Time Lambda 30613000 612260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01007e+03 1.20784e+04 2.37643e+01 6.64662e+01 -9.10819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46092e+04 -1.51614e+04 -1.25674e+05 3.14717e+04 -9.42021e+04 Temperature Pressure (bar) Constr. rmsd 3.01042e+02 1.99922e+01 1.95136e-04 DD step 30613499 load imb.: force 17.6% Step Time Lambda 30613500 612270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81438e+03 1.23330e+04 2.23704e+01 6.35279e+01 -9.12707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51146e+04 -1.51970e+04 -1.26349e+05 3.15847e+04 -9.47643e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 5.60264e+00 1.91932e-04 DD step 30613999 load imb.: force 21.5% Step Time Lambda 30614000 612280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68994e+03 1.23078e+04 3.44999e+01 7.67871e+01 -9.11820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44379e+04 -1.51350e+04 -1.25646e+05 3.11070e+04 -9.45390e+04 Temperature Pressure (bar) Constr. rmsd 2.97553e+02 2.99603e+01 1.95711e-04 DD step 30614499 load imb.: force 19.6% Step Time Lambda 30614500 612290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01393e+03 1.23249e+04 2.77229e+01 5.76705e+01 -9.02380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46551e+04 -1.53056e+04 -1.24775e+05 3.15324e+04 -9.32422e+04 Temperature Pressure (bar) Constr. rmsd 3.01622e+02 -4.65591e+01 1.90592e-04 DD step 30614999 load imb.: force 18.2% Step Time Lambda 30615000 612300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98394e+03 1.22709e+04 2.33694e+01 6.16925e+01 -9.08679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51175e+04 -1.52185e+04 -1.25864e+05 3.12691e+04 -9.45949e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 -4.81087e+01 1.98068e-04 DD step 30615499 load imb.: force 22.8% Step Time Lambda 30615500 612310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97187e+03 1.20984e+04 4.46062e+01 5.78767e+01 -9.12566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40483e+04 -1.51848e+04 -1.25317e+05 3.13673e+04 -9.39496e+04 Temperature Pressure (bar) Constr. rmsd 3.00044e+02 7.38293e+01 1.87761e-04 DD step 30615999 load imb.: force 18.3% Step Time Lambda 30616000 612320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08947e+03 1.24081e+04 2.05318e+01 7.27876e+01 -9.11306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41154e+04 -1.54270e+04 -1.25082e+05 3.06506e+04 -9.44315e+04 Temperature Pressure (bar) Constr. rmsd 2.93188e+02 -1.07607e+02 1.86199e-04 DD step 30616499 load imb.: force 18.8% Step Time Lambda 30616500 612330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15675e+03 1.20509e+04 3.74893e+01 6.31524e+01 -9.18263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37069e+04 -1.52109e+04 -1.25436e+05 3.12447e+04 -9.41911e+04 Temperature Pressure (bar) Constr. rmsd 2.98871e+02 -1.18639e+02 1.93023e-04 DD step 30616999 load imb.: force 16.9% Step Time Lambda 30617000 612340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03060e+03 1.22287e+04 2.63241e+01 6.39918e+01 -9.08777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45345e+04 -1.52346e+04 -1.25297e+05 3.14478e+04 -9.38495e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 -6.36895e+01 1.99888e-04 DD step 30617499 load imb.: force 18.8% Step Time Lambda 30617500 612350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01220e+03 1.21951e+04 4.72955e+01 7.14285e+01 -9.08197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48560e+04 -1.53084e+04 -1.25658e+05 3.14766e+04 -9.41815e+04 Temperature Pressure (bar) Constr. rmsd 3.01089e+02 7.66100e+01 1.93115e-04 DD step 30617999 load imb.: force 20.2% Step Time Lambda 30618000 612360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12331e+03 1.22703e+04 1.54487e+01 7.96558e+01 -9.06415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51817e+04 -1.53412e+04 -1.25676e+05 3.18081e+04 -9.38676e+04 Temperature Pressure (bar) Constr. rmsd 3.04260e+02 1.48246e+02 1.97682e-04 DD step 30618499 load imb.: force 18.3% Step Time Lambda 30618500 612370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18462e+03 1.24073e+04 3.05997e+01 6.35233e+01 -9.14364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57214e+04 -1.54963e+04 -1.26968e+05 3.18379e+04 -9.51302e+04 Temperature Pressure (bar) Constr. rmsd 3.04545e+02 -1.48655e+01 1.93813e-04 DD step 30618999 load imb.: force 20.4% Step Time Lambda 30619000 612380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17482e+03 1.22101e+04 2.01561e+01 8.78936e+01 -9.13070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51177e+04 -1.54055e+04 -1.26337e+05 3.11947e+04 -9.51427e+04 Temperature Pressure (bar) Constr. rmsd 2.98392e+02 4.81860e+01 2.03634e-04 DD step 30619499 load imb.: force 18.5% Step Time Lambda 30619500 612390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86454e+03 1.23183e+04 3.54094e+01 1.05646e+02 -9.11199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39823e+04 -1.51207e+04 -1.24899e+05 3.17952e+04 -9.31038e+04 Temperature Pressure (bar) Constr. rmsd 3.04137e+02 -3.66604e+01 2.03626e-04 DD step 30619999 load imb.: force 17.9% Step Time Lambda 30620000 612400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88319e+03 1.23036e+04 2.08232e+01 7.43778e+01 -9.14417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51903e+04 -1.53409e+04 -1.26691e+05 3.12810e+04 -9.54099e+04 Temperature Pressure (bar) Constr. rmsd 2.99218e+02 3.13847e+00 2.08670e-04 DD step 30620499 load imb.: force 16.4% Step Time Lambda 30620500 612410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97996e+03 1.22166e+04 3.49374e+01 7.36700e+01 -9.07377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51555e+04 -1.51950e+04 -1.25783e+05 3.12884e+04 -9.44947e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 1.05874e+01 1.96501e-04 DD step 30620999 load imb.: force 18.2% Step Time Lambda 30621000 612420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96554e+03 1.24076e+04 4.77422e+01 7.73197e+01 -9.09063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47499e+04 -1.53131e+04 -1.25471e+05 3.19348e+04 -9.35363e+04 Temperature Pressure (bar) Constr. rmsd 3.05472e+02 1.26683e+02 1.95998e-04 DD step 30621499 load imb.: force 19.6% Step Time Lambda 30621500 612430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82655e+03 1.23688e+04 3.18717e+01 5.24507e+01 -9.10898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44830e+04 -1.51448e+04 -1.25438e+05 3.12561e+04 -9.41818e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 3.91340e+01 1.92675e-04 DD step 30621999 load imb.: force 17.7% Step Time Lambda 30622000 612440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91675e+03 1.23149e+04 4.05909e+01 6.92448e+01 -9.09420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45093e+04 -1.52582e+04 -1.25368e+05 3.14827e+04 -9.38853e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 -7.15119e+01 1.89516e-04 DD step 30622499 load imb.: force 21.7% Step Time Lambda 30622500 612450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00389e+03 1.20584e+04 3.95501e+01 6.56694e+01 -9.07953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46787e+04 -1.51724e+04 -1.25479e+05 3.09652e+04 -9.45138e+04 Temperature Pressure (bar) Constr. rmsd 2.96197e+02 5.56556e+00 1.93118e-04 DD step 30622999 load imb.: force 16.9% Step Time Lambda 30623000 612460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02277e+03 1.23892e+04 3.94454e+01 7.30845e+01 -9.09264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53781e+04 -1.53869e+04 -1.26167e+05 3.11085e+04 -9.50584e+04 Temperature Pressure (bar) Constr. rmsd 2.97568e+02 -5.44808e+01 1.84170e-04 DD step 30623499 load imb.: force 20.7% Step Time Lambda 30623500 612470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24586e+03 1.23868e+04 3.19047e+01 7.90171e+01 -9.08404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53215e+04 -1.53806e+04 -1.25799e+05 3.16490e+04 -9.41500e+04 Temperature Pressure (bar) Constr. rmsd 3.02738e+02 -2.41688e+01 1.96875e-04 DD step 30623999 load imb.: force 20.1% Step Time Lambda 30624000 612480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13920e+03 1.23350e+04 2.66223e+01 7.36584e+01 -9.11334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50735e+04 -1.52611e+04 -1.25893e+05 3.16801e+04 -9.42133e+04 Temperature Pressure (bar) Constr. rmsd 3.03036e+02 -1.24204e+01 1.90996e-04 DD step 30624499 load imb.: force 18.6% Step Time Lambda 30624500 612490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02107e+03 1.22470e+04 3.05589e+01 6.29505e+01 -9.14614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45378e+04 -1.51176e+04 -1.25755e+05 3.16640e+04 -9.40912e+04 Temperature Pressure (bar) Constr. rmsd 3.02882e+02 7.12694e+01 1.85791e-04 DD step 30624999 load imb.: force 17.5% Step Time Lambda 30625000 612500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79781e+03 1.22650e+04 2.73396e+01 8.62329e+01 -9.03365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45789e+04 -1.52232e+04 -1.24962e+05 3.12098e+04 -9.37524e+04 Temperature Pressure (bar) Constr. rmsd 2.98537e+02 -2.43237e+01 1.99611e-04 DD step 30625499 load imb.: force 18.2% Step Time Lambda 30625500 612510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28258e+03 1.23358e+04 3.11780e+01 8.83951e+01 -9.13729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45917e+04 -1.53164e+04 -1.25543e+05 3.14884e+04 -9.40546e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 1.23446e+01 2.02691e-04 DD step 30625999 load imb.: force 19.0% Step Time Lambda 30626000 612520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15629e+03 1.24452e+04 4.41463e+01 6.63797e+01 -9.15103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52937e+04 -1.52935e+04 -1.26385e+05 3.16741e+04 -9.47114e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 2.47103e+01 1.98091e-04 DD step 30626499 load imb.: force 17.9% Step Time Lambda 30626500 612530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01580e+03 1.20752e+04 2.86982e+01 7.53909e+01 -9.16406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46422e+04 -1.52082e+04 -1.26296e+05 3.14880e+04 -9.48079e+04 Temperature Pressure (bar) Constr. rmsd 3.01198e+02 -1.02073e+02 1.84659e-04 DD step 30626999 load imb.: force 19.3% Step Time Lambda 30627000 612540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06717e+03 1.24866e+04 3.42039e+01 5.63869e+01 -9.08891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58723e+04 -1.52080e+04 -1.26325e+05 3.19024e+04 -9.44227e+04 Temperature Pressure (bar) Constr. rmsd 3.05162e+02 9.82391e+01 1.99044e-04 DD step 30627499 load imb.: force 16.5% Step Time Lambda 30627500 612550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10897e+03 1.21101e+04 3.96646e+01 5.76593e+01 -9.08487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43241e+04 -1.52276e+04 -1.25084e+05 3.11620e+04 -9.39221e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 -5.11098e+00 1.83977e-04 DD step 30627999 load imb.: force 18.2% Step Time Lambda 30628000 612560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17203e+03 1.21631e+04 2.14852e+01 8.62604e+01 -9.12831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49153e+04 -1.52798e+04 -1.26035e+05 3.15574e+04 -9.44779e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 -6.88093e+01 1.87247e-04 DD step 30628499 load imb.: force 18.6% Step Time Lambda 30628500 612570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99095e+03 1.23223e+04 3.78302e+01 6.73311e+01 -9.06282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48581e+04 -1.52162e+04 -1.25284e+05 3.06628e+04 -9.46212e+04 Temperature Pressure (bar) Constr. rmsd 2.93304e+02 1.37902e+01 1.93630e-04 DD step 30628999 load imb.: force 18.5% Step Time Lambda 30629000 612580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00710e+03 1.22814e+04 2.18339e+01 6.98961e+01 -9.08854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47427e+04 -1.53539e+04 -1.25602e+05 3.19373e+04 -9.36644e+04 Temperature Pressure (bar) Constr. rmsd 3.05496e+02 -2.74926e+01 2.05887e-04 DD step 30629499 load imb.: force 20.2% Step Time Lambda 30629500 612590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05037e+03 1.22667e+04 3.57181e+01 6.35929e+01 -9.13189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54705e+04 -1.53069e+04 -1.26680e+05 3.13527e+04 -9.53271e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 5.16386e+01 1.98245e-04 DD step 30629999 load imb.: force 18.8% Step Time Lambda 30630000 612600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05582e+03 1.22281e+04 3.19606e+01 4.75848e+01 -9.15805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46086e+04 -1.51497e+04 -1.25975e+05 3.12089e+04 -9.47665e+04 Temperature Pressure (bar) Constr. rmsd 2.98528e+02 -9.22545e+00 1.97516e-04 DD step 30630499 load imb.: force 20.9% Step Time Lambda 30630500 612610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15055e+03 1.23684e+04 2.75315e+01 4.68471e+01 -9.11765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49771e+04 -1.53821e+04 -1.25942e+05 3.11732e+04 -9.47692e+04 Temperature Pressure (bar) Constr. rmsd 2.98187e+02 -5.82822e+01 2.07965e-04 DD step 30630999 load imb.: force 19.7% Step Time Lambda 30631000 612620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98663e+03 1.23614e+04 3.04894e+01 8.10141e+01 -9.08105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51484e+04 -1.53529e+04 -1.25852e+05 3.14596e+04 -9.43926e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 2.67175e+01 1.86821e-04 DD step 30631499 load imb.: force 17.2% Step Time Lambda 30631500 612630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16545e+03 1.22205e+04 4.34072e+01 5.76229e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51237e+04 -1.53961e+04 -1.26267e+05 3.13027e+04 -9.49640e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 -5.93174e+01 2.01457e-04 DD step 30631999 load imb.: force 20.2% Step Time Lambda 30632000 612640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12085e+03 1.19402e+04 4.71029e+01 1.03778e+02 -9.12329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46313e+04 -1.52231e+04 -1.25875e+05 3.11352e+04 -9.47402e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 -3.30101e+01 1.90815e-04 DD step 30632499 load imb.: force 22.1% Step Time Lambda 30632500 612650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01281e+03 1.23214e+04 4.25373e+01 5.88030e+01 -9.11461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54208e+04 -1.53223e+04 -1.26454e+05 3.11563e+04 -9.52974e+04 Temperature Pressure (bar) Constr. rmsd 2.98025e+02 -2.99212e+01 1.95087e-04 DD step 30632999 load imb.: force 20.9% Step Time Lambda 30633000 612660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15950e+03 1.22555e+04 1.87026e+01 5.98946e+01 -9.14869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45258e+04 -1.51587e+04 -1.25678e+05 3.14758e+04 -9.42020e+04 Temperature Pressure (bar) Constr. rmsd 3.01082e+02 -7.24406e+01 1.97771e-04 DD step 30633499 load imb.: force 20.2% Step Time Lambda 30633500 612670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90123e+03 1.22935e+04 2.17565e+01 6.25818e+01 -9.14656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53300e+04 -1.52565e+04 -1.26773e+05 3.12645e+04 -9.55085e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 3.81331e+01 1.98984e-04 DD step 30633999 load imb.: force 17.9% Step Time Lambda 30634000 612680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02935e+03 1.22618e+04 3.68000e+01 7.74037e+01 -9.08774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52844e+04 -1.52535e+04 -1.26010e+05 3.12010e+04 -9.48091e+04 Temperature Pressure (bar) Constr. rmsd 2.98453e+02 2.58576e+01 2.02108e-04 DD step 30634499 load imb.: force 19.9% Step Time Lambda 30634500 612690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17699e+03 1.22663e+04 2.02286e+01 6.57804e+01 -9.13882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46604e+04 -1.52889e+04 -1.25808e+05 3.14669e+04 -9.43413e+04 Temperature Pressure (bar) Constr. rmsd 3.00996e+02 2.01041e+01 1.93859e-04 DD step 30634999 load imb.: force 17.1% Step Time Lambda 30635000 612700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92830e+03 1.21081e+04 3.47867e+01 7.88163e+01 -9.12375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43056e+04 -1.52214e+04 -1.25615e+05 3.12941e+04 -9.43204e+04 Temperature Pressure (bar) Constr. rmsd 2.99344e+02 -8.13054e+01 2.06208e-04 DD step 30635499 load imb.: force 17.8% Step Time Lambda 30635500 612710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05012e+03 1.21975e+04 2.99478e+01 1.09272e+02 -9.10618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50834e+04 -1.50540e+04 -1.25812e+05 3.07616e+04 -9.50506e+04 Temperature Pressure (bar) Constr. rmsd 2.94250e+02 3.50542e+01 1.80133e-04 DD step 30635999 load imb.: force 17.0% Step Time Lambda 30636000 612720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09676e+03 1.24560e+04 3.62084e+01 4.77990e+01 -9.14740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50577e+04 -1.53482e+04 -1.26243e+05 3.15364e+04 -9.47068e+04 Temperature Pressure (bar) Constr. rmsd 3.01661e+02 4.30342e+01 2.04768e-04 DD step 30636499 load imb.: force 20.1% Step Time Lambda 30636500 612730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00143e+03 1.21988e+04 3.85515e+01 7.57103e+01 -9.15435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50903e+04 -1.51527e+04 -1.26472e+05 3.10108e+04 -9.54612e+04 Temperature Pressure (bar) Constr. rmsd 2.96633e+02 6.51030e+01 1.83058e-04 DD step 30636999 load imb.: force 17.8% Step Time Lambda 30637000 612740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05343e+03 1.23027e+04 2.75352e+01 5.37553e+01 -9.10612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41534e+04 -1.52337e+04 -1.25011e+05 3.12293e+04 -9.37815e+04 Temperature Pressure (bar) Constr. rmsd 2.98724e+02 5.41127e+00 1.84282e-04 DD step 30637499 load imb.: force 16.8% Step Time Lambda 30637500 612750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23992e+03 1.22740e+04 2.51981e+01 5.11662e+01 -9.13966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49383e+04 -1.52194e+04 -1.25964e+05 3.18734e+04 -9.40907e+04 Temperature Pressure (bar) Constr. rmsd 3.04885e+02 2.03038e+01 2.02033e-04 DD step 30637999 load imb.: force 17.7% Step Time Lambda 30638000 612760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00917e+03 1.23594e+04 3.86046e+01 7.61219e+01 -9.08480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53254e+04 -1.52881e+04 -1.25978e+05 3.13079e+04 -9.46703e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 -7.47045e+01 1.91619e-04 DD step 30638499 load imb.: force 17.4% Step Time Lambda 30638500 612770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14025e+03 1.22293e+04 2.59009e+01 6.95093e+01 -9.10507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48461e+04 -1.53099e+04 -1.25742e+05 3.19384e+04 -9.38033e+04 Temperature Pressure (bar) Constr. rmsd 3.05506e+02 8.77982e+01 2.02654e-04 DD step 30638999 load imb.: force 19.9% Step Time Lambda 30639000 612780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36593e+03 1.22576e+04 1.63903e+01 8.21204e+01 -9.15518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52414e+04 -1.54155e+04 -1.26487e+05 3.11351e+04 -9.53515e+04 Temperature Pressure (bar) Constr. rmsd 2.97823e+02 4.26547e+01 1.90266e-04 DD step 30639499 load imb.: force 19.6% Step Time Lambda 30639500 612790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06118e+03 1.21438e+04 2.74639e+01 6.33778e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48057e+04 -1.51756e+04 -1.25876e+05 3.16333e+04 -9.42428e+04 Temperature Pressure (bar) Constr. rmsd 3.02588e+02 -2.15550e+00 1.89014e-04 DD step 30639999 load imb.: force 17.5% Step Time Lambda 30640000 612800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92436e+03 1.23793e+04 1.78731e+01 6.04580e+01 -9.11403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48767e+04 -1.52732e+04 -1.25908e+05 3.10532e+04 -9.48550e+04 Temperature Pressure (bar) Constr. rmsd 2.97039e+02 -6.61982e+01 2.08157e-04 DD step 30640499 load imb.: force 21.5% Step Time Lambda 30640500 612810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93888e+03 1.22359e+04 2.47038e+01 7.04739e+01 -9.10079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48263e+04 -1.50803e+04 -1.25645e+05 3.11352e+04 -9.45093e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 5.19062e+01 2.07772e-04 DD step 30640999 load imb.: force 19.5% Step Time Lambda 30641000 612820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98588e+03 1.24423e+04 3.01704e+01 5.61665e+01 -9.09696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54340e+04 -1.53850e+04 -1.26274e+05 3.14030e+04 -9.48711e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 -9.62583e-01 2.03865e-04 DD step 30641499 load imb.: force 18.2% Step Time Lambda 30641500 612830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05304e+03 1.23916e+04 3.09398e+01 8.12791e+01 -9.11552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52120e+04 -1.53660e+04 -1.26176e+05 3.09506e+04 -9.52257e+04 Temperature Pressure (bar) Constr. rmsd 2.96058e+02 1.95353e+01 1.96470e-04 DD step 30641999 load imb.: force 20.7% Step Time Lambda 30642000 612840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19830e+03 1.24952e+04 4.58944e+01 6.32462e+01 -9.15381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46932e+04 -1.53650e+04 -1.25794e+05 3.15366e+04 -9.42570e+04 Temperature Pressure (bar) Constr. rmsd 3.01663e+02 -9.41249e+01 1.99653e-04 DD step 30642499 load imb.: force 22.7% Step Time Lambda 30642500 612850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95961e+03 1.21894e+04 2.55668e+01 7.27547e+01 -9.07204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49403e+04 -1.52837e+04 -1.25697e+05 3.17912e+04 -9.39058e+04 Temperature Pressure (bar) Constr. rmsd 3.04098e+02 8.20282e+01 2.10558e-04 DD step 30642999 load imb.: force 16.7% Step Time Lambda 30643000 612860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88813e+03 1.19869e+04 2.43315e+01 5.78111e+01 -9.13139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48491e+04 -1.52015e+04 -1.26407e+05 3.11817e+04 -9.52257e+04 Temperature Pressure (bar) Constr. rmsd 2.98268e+02 8.11832e+01 1.98145e-04 DD step 30643499 load imb.: force 17.4% Step Time Lambda 30643500 612870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05008e+03 1.23151e+04 3.41910e+01 6.54020e+01 -9.18687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50443e+04 -1.54399e+04 -1.26888e+05 3.14482e+04 -9.54400e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 2.62027e+01 2.02491e-04 DD step 30643999 load imb.: force 18.6% Step Time Lambda 30644000 612880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91946e+03 1.21410e+04 2.75924e+01 4.24744e+01 -9.08143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53266e+04 -1.52930e+04 -1.26303e+05 3.13344e+04 -9.49690e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 -1.89305e+01 1.95750e-04 DD step 30644499 load imb.: force 19.7% Step Time Lambda 30644500 612890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09852e+03 1.24214e+04 3.19897e+01 5.65274e+01 -9.04899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54010e+04 -1.53559e+04 -1.25638e+05 3.21842e+04 -9.34542e+04 Temperature Pressure (bar) Constr. rmsd 3.07857e+02 -3.45375e+01 2.01153e-04 DD step 30644999 load imb.: force 18.5% Step Time Lambda 30645000 612900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09283e+03 1.21707e+04 2.86030e+01 7.42685e+01 -9.13873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46552e+04 -1.52460e+04 -1.25922e+05 3.13373e+04 -9.45848e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 -2.52302e+01 1.96777e-04 DD step 30645499 load imb.: force 18.4% Step Time Lambda 30645500 612910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07955e+03 1.20956e+04 3.40443e+01 5.99687e+01 -9.09982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41002e+04 -1.51045e+04 -1.24934e+05 3.15527e+04 -9.33811e+04 Temperature Pressure (bar) Constr. rmsd 3.01817e+02 -6.56850e+01 1.88295e-04 DD step 30645999 load imb.: force 19.1% Step Time Lambda 30646000 612920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12169e+03 1.20985e+04 2.26537e+01 8.33592e+01 -9.14211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43670e+04 -1.50692e+04 -1.25531e+05 3.13566e+04 -9.41746e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 4.01513e+01 1.95512e-04 DD step 30646499 load imb.: force 20.5% Step Time Lambda 30646500 612930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09541e+03 1.22598e+04 3.43405e+01 6.15518e+01 -9.09521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48206e+04 -1.52467e+04 -1.25568e+05 3.15224e+04 -9.40459e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 -3.79986e+00 2.03144e-04 DD step 30646999 load imb.: force 23.2% Step Time Lambda 30647000 612940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15409e+03 1.21754e+04 3.01472e+01 6.63890e+01 -9.15974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45536e+04 -1.52061e+04 -1.25931e+05 3.14325e+04 -9.44986e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 -5.16660e+01 1.92539e-04 DD step 30647499 load imb.: force 18.5% Step Time Lambda 30647500 612950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03668e+03 1.22074e+04 3.02822e+01 7.25272e+01 -9.12366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44983e+04 -1.51753e+04 -1.25563e+05 3.10068e+04 -9.45565e+04 Temperature Pressure (bar) Constr. rmsd 2.96595e+02 -1.78703e+01 1.97194e-04 DD step 30647999 load imb.: force 19.1% Step Time Lambda 30648000 612960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00358e+03 1.21817e+04 2.19068e+01 6.00620e+01 -9.13302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51059e+04 -1.53255e+04 -1.26494e+05 3.13700e+04 -9.51244e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 4.04404e+01 1.97043e-04 DD step 30648499 load imb.: force 17.2% Step Time Lambda 30648500 612970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14508e+03 1.22856e+04 3.80538e+01 6.28229e+01 -9.12454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49580e+04 -1.52022e+04 -1.25874e+05 3.11564e+04 -9.47176e+04 Temperature Pressure (bar) Constr. rmsd 2.98026e+02 -1.98685e+01 2.03666e-04 DD step 30648999 load imb.: force 18.0% Step Time Lambda 30649000 612980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95445e+03 1.22174e+04 2.11238e+01 8.38251e+01 -9.09783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47734e+04 -1.51526e+04 -1.25627e+05 3.17010e+04 -9.39264e+04 Temperature Pressure (bar) Constr. rmsd 3.03236e+02 4.26180e+01 1.94820e-04 DD step 30649499 load imb.: force 19.6% Step Time Lambda 30649500 612990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10168e+03 1.21384e+04 2.60986e+01 8.60318e+01 -9.14236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44764e+04 -1.51311e+04 -1.25679e+05 3.13126e+04 -9.43663e+04 Temperature Pressure (bar) Constr. rmsd 2.99521e+02 8.25951e+01 1.99547e-04 DD step 30649999 load imb.: force 20.1% Step Time Lambda 30650000 613000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27594e+03 1.21439e+04 2.08309e+01 5.18601e+01 -9.09979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46016e+04 -1.52120e+04 -1.25319e+05 3.17315e+04 -9.35874e+04 Temperature Pressure (bar) Constr. rmsd 3.03527e+02 -2.67063e-01 2.04300e-04 DD step 30650499 load imb.: force 19.9% Step Time Lambda 30650500 613010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91687e+03 1.22957e+04 2.19295e+01 4.70321e+01 -9.10265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48683e+04 -1.52361e+04 -1.25849e+05 3.13553e+04 -9.44940e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 5.73242e+01 1.99935e-04 DD step 30650999 load imb.: force 15.6% Step Time Lambda 30651000 613020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18269e+03 1.24120e+04 1.81978e+01 5.50884e+01 -9.09514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52616e+04 -1.52891e+04 -1.25834e+05 3.15119e+04 -9.43222e+04 Temperature Pressure (bar) Constr. rmsd 3.01427e+02 -1.58045e+01 2.00139e-04 DD step 30651499 load imb.: force 17.1% Step Time Lambda 30651500 613030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12105e+03 1.23990e+04 4.34010e+01 8.88464e+01 -9.08220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46346e+04 -1.52706e+04 -1.25075e+05 3.16109e+04 -9.34641e+04 Temperature Pressure (bar) Constr. rmsd 3.02374e+02 4.57215e+01 2.02051e-04 DD step 30651999 load imb.: force 18.0% Step Time Lambda 30652000 613040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22040e+03 1.23224e+04 2.72576e+01 6.23029e+01 -9.17097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53048e+04 -1.53906e+04 -1.26773e+05 3.12269e+04 -9.55458e+04 Temperature Pressure (bar) Constr. rmsd 2.98701e+02 3.05633e+00 2.05498e-04 DD step 30652499 load imb.: force 20.7% Step Time Lambda 30652500 613050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23369e+03 1.22964e+04 1.81302e+01 6.58535e+01 -9.14884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47628e+04 -1.53630e+04 -1.26000e+05 3.11439e+04 -9.48563e+04 Temperature Pressure (bar) Constr. rmsd 2.97907e+02 5.64389e+01 1.85954e-04 DD step 30652999 load imb.: force 18.4% Step Time Lambda 30653000 613060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89380e+03 1.21527e+04 3.85515e+01 7.15105e+01 -9.07177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50494e+04 -1.52660e+04 -1.25876e+05 3.08929e+04 -9.49836e+04 Temperature Pressure (bar) Constr. rmsd 2.95506e+02 5.88540e+01 1.95955e-04 DD step 30653499 load imb.: force 20.4% Step Time Lambda 30653500 613070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93857e+03 1.24081e+04 1.45199e+01 7.62097e+01 -9.09212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47828e+04 -1.53170e+04 -1.25584e+05 3.18071e+04 -9.37764e+04 Temperature Pressure (bar) Constr. rmsd 3.04251e+02 7.09267e+01 2.14759e-04 DD step 30653999 load imb.: force 18.1% Step Time Lambda 30654000 613080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43269e+03 1.21921e+04 3.10279e+01 7.51270e+01 -9.14690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55357e+04 -1.53829e+04 -1.26657e+05 3.16574e+04 -9.49991e+04 Temperature Pressure (bar) Constr. rmsd 3.02818e+02 5.64316e+01 1.96751e-04 DD step 30654499 load imb.: force 17.0% Step Time Lambda 30654500 613090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13742e+03 1.20803e+04 2.27837e+01 4.87319e+01 -9.14751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43931e+04 -1.52634e+04 -1.25842e+05 3.12588e+04 -9.45836e+04 Temperature Pressure (bar) Constr. rmsd 2.99006e+02 -1.10430e+01 1.96125e-04 DD step 30654999 load imb.: force 18.9% Step Time Lambda 30655000 613100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18797e+03 1.22038e+04 3.51409e+01 6.29180e+01 -9.12721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42261e+04 -1.53724e+04 -1.25381e+05 3.13414e+04 -9.40394e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 -4.50318e+01 1.87792e-04 DD step 30655499 load imb.: force 18.8% Step Time Lambda 30655500 613110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99666e+03 1.20535e+04 2.19902e+01 6.49274e+01 -9.13759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44653e+04 -1.52360e+04 -1.25940e+05 3.09574e+04 -9.49826e+04 Temperature Pressure (bar) Constr. rmsd 2.96123e+02 2.78438e+01 1.96695e-04 DD step 30655999 load imb.: force 17.5% Step Time Lambda 30656000 613120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07299e+03 1.24425e+04 3.21450e+01 6.93435e+01 -9.09247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51264e+04 -1.54226e+04 -1.25857e+05 3.12228e+04 -9.46341e+04 Temperature Pressure (bar) Constr. rmsd 2.98661e+02 -3.46615e+01 1.96127e-04 DD step 30656499 load imb.: force 17.4% Step Time Lambda 30656500 613130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97650e+03 1.22210e+04 2.47826e+01 4.14911e+01 -9.16113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.51403e+04 -1.26211e+05 3.11430e+04 -9.50682e+04 Temperature Pressure (bar) Constr. rmsd 2.97898e+02 4.05313e+01 1.96030e-04 DD step 30656999 load imb.: force 20.1% Step Time Lambda 30657000 613140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20611e+03 1.22134e+04 2.34058e+01 8.28476e+01 -9.13391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50219e+04 -1.51982e+04 -1.26034e+05 3.06798e+04 -9.53537e+04 Temperature Pressure (bar) Constr. rmsd 2.93467e+02 5.90232e+01 1.95496e-04 DD step 30657499 load imb.: force 20.5% Step Time Lambda 30657500 613150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25905e+03 1.23212e+04 2.13702e+01 5.94068e+01 -9.15446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47404e+04 -1.53743e+04 -1.25998e+05 3.08896e+04 -9.51087e+04 Temperature Pressure (bar) Constr. rmsd 2.95474e+02 5.25197e+01 1.90636e-04 DD step 30657999 load imb.: force 18.9% Step Time Lambda 30658000 613160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00926e+03 1.23175e+04 3.35127e+01 6.20280e+01 -9.07905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48049e+04 -1.53651e+04 -1.25538e+05 3.14212e+04 -9.41170e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 5.48187e+01 1.84774e-04 Writing checkpoint, step 30658050 at Fri Nov 28 08:32:35 2014 DD step 30658499 load imb.: force 20.1% Step Time Lambda 30658500 613170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13600e+03 1.21520e+04 1.49471e+01 3.57084e+01 -9.13414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54640e+04 -1.52729e+04 -1.26740e+05 3.10316e+04 -9.57080e+04 Temperature Pressure (bar) Constr. rmsd 2.96833e+02 2.94941e+01 2.01250e-04 DD step 30658999 load imb.: force 18.3% Step Time Lambda 30659000 613180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81507e+03 1.22686e+04 3.60416e+01 5.18739e+01 -9.10150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48462e+04 -1.51955e+04 -1.25885e+05 3.09152e+04 -9.49700e+04 Temperature Pressure (bar) Constr. rmsd 2.95719e+02 -1.26078e+02 1.89255e-04 DD step 30659499 load imb.: force 20.7% Step Time Lambda 30659500 613190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12466e+03 1.24143e+04 3.82710e+01 6.73663e+01 -9.15870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51441e+04 -1.53062e+04 -1.26393e+05 3.15309e+04 -9.48618e+04 Temperature Pressure (bar) Constr. rmsd 3.01608e+02 5.46297e+01 1.86313e-04 DD step 30659999 load imb.: force 19.3% Step Time Lambda 30660000 613200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87488e+03 1.22578e+04 2.17300e+01 5.43262e+01 -9.08774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44770e+04 -1.51263e+04 -1.25272e+05 3.16836e+04 -9.35884e+04 Temperature Pressure (bar) Constr. rmsd 3.03069e+02 1.39155e+01 1.97747e-04 DD step 30660499 load imb.: force 17.5% Step Time Lambda 30660500 613210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92308e+03 1.23258e+04 3.26054e+01 7.29922e+01 -9.08971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49995e+04 -1.53975e+04 -1.25940e+05 3.15525e+04 -9.43870e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 -7.50060e+01 2.02542e-04 DD step 30660999 load imb.: force 21.1% Step Time Lambda 30661000 613220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02816e+03 1.24093e+04 3.80501e+01 6.57819e+01 -9.17877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51368e+04 -1.52696e+04 -1.26653e+05 3.12723e+04 -9.53805e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 4.82613e+01 1.96856e-04 DD step 30661499 load imb.: force 18.8% Step Time Lambda 30661500 613230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08418e+03 1.23150e+04 2.77775e+01 3.58524e+01 -9.14601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46632e+04 -1.51565e+04 -1.25817e+05 3.12527e+04 -9.45641e+04 Temperature Pressure (bar) Constr. rmsd 2.98947e+02 -3.77522e+00 1.91472e-04 DD step 30661999 load imb.: force 18.2% Step Time Lambda 30662000 613240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06200e+03 1.21899e+04 3.27547e+01 8.02801e+01 -9.11116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46996e+04 -1.52565e+04 -1.25703e+05 3.19855e+04 -9.37172e+04 Temperature Pressure (bar) Constr. rmsd 3.05957e+02 -1.97749e+01 1.95240e-04 DD step 30662499 load imb.: force 19.7% Step Time Lambda 30662500 613250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06248e+03 1.23518e+04 2.95039e+01 4.18959e+01 -9.09322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40805e+04 -1.52538e+04 -1.24781e+05 3.09714e+04 -9.38094e+04 Temperature Pressure (bar) Constr. rmsd 2.96256e+02 -4.59790e+01 1.86394e-04 DD step 30662999 load imb.: force 19.7% Step Time Lambda 30663000 613260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07323e+03 1.22010e+04 2.74915e+01 4.89313e+01 -9.09612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55737e+04 -1.53210e+04 -1.26505e+05 3.15765e+04 -9.49286e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 3.18285e+01 1.91584e-04 DD step 30663499 load imb.: force 21.4% Step Time Lambda 30663500 613270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12526e+03 1.21244e+04 2.92759e+01 4.72017e+01 -9.11650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47455e+04 -1.52601e+04 -1.25845e+05 3.13553e+04 -9.44892e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 6.28853e+01 2.06418e-04 DD step 30663999 load imb.: force 19.9% Step Time Lambda 30664000 613280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97416e+03 1.21606e+04 2.68916e+01 3.83390e+01 -9.13276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50133e+04 -1.51780e+04 -1.26319e+05 3.13097e+04 -9.50093e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 2.07108e+01 1.89818e-04 DD step 30664499 load imb.: force 19.8% Step Time Lambda 30664500 613290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07239e+03 1.20433e+04 2.65014e+01 7.26954e+01 -9.14749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53936e+04 -1.52519e+04 -1.26906e+05 3.12025e+04 -9.57030e+04 Temperature Pressure (bar) Constr. rmsd 2.98467e+02 4.43866e+01 1.96687e-04 DD step 30664999 load imb.: force 19.0% Step Time Lambda 30665000 613300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01097e+03 1.20540e+04 2.22050e+01 5.49050e+01 -9.06968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49668e+04 -1.53081e+04 -1.25830e+05 3.12789e+04 -9.45506e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 -2.56613e+01 1.96990e-04 DD step 30665499 load imb.: force 17.0% Step Time Lambda 30665500 613310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99898e+03 1.21173e+04 2.75531e+01 5.88524e+01 -9.10553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45585e+04 -1.51255e+04 -1.25537e+05 3.15153e+04 -9.40213e+04 Temperature Pressure (bar) Constr. rmsd 3.01459e+02 2.93969e+01 1.97759e-04 DD step 30665999 load imb.: force 18.8% Step Time Lambda 30666000 613320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16552e+03 1.22034e+04 2.79436e+01 6.99743e+01 -9.15684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42790e+04 -1.52108e+04 -1.25591e+05 3.14564e+04 -9.41349e+04 Temperature Pressure (bar) Constr. rmsd 3.00896e+02 1.09290e+02 1.96044e-04 DD step 30666499 load imb.: force 20.5% Step Time Lambda 30666500 613330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29195e+03 1.24007e+04 3.90932e+01 4.01909e+01 -9.14335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49458e+04 -1.53514e+04 -1.25959e+05 3.13635e+04 -9.45952e+04 Temperature Pressure (bar) Constr. rmsd 3.00007e+02 5.25963e+01 2.00819e-04 DD step 30666999 load imb.: force 17.5% Step Time Lambda 30667000 613340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94572e+03 1.22574e+04 2.89670e+01 6.26131e+01 -9.09596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46453e+04 -1.52118e+04 -1.25522e+05 3.13451e+04 -9.41770e+04 Temperature Pressure (bar) Constr. rmsd 2.99831e+02 -4.55887e+01 2.12350e-04 DD step 30667499 load imb.: force 20.0% Step Time Lambda 30667500 613350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05450e+03 1.21345e+04 2.71860e+01 6.88759e+01 -9.09716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48973e+04 -1.52023e+04 -1.25786e+05 3.14915e+04 -9.42947e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 -4.46373e+01 1.96845e-04 DD step 30667999 load imb.: force 19.8% Step Time Lambda 30668000 613360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92161e+03 1.24038e+04 2.36394e+01 4.98931e+01 -9.10052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49566e+04 -1.52671e+04 -1.25830e+05 3.17461e+04 -9.40837e+04 Temperature Pressure (bar) Constr. rmsd 3.03667e+02 3.85003e-01 1.94936e-04 DD step 30668499 load imb.: force 20.4% Step Time Lambda 30668500 613370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03272e+03 1.20643e+04 3.20658e+01 4.74356e+01 -9.04264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48404e+04 -1.50961e+04 -1.25186e+05 3.12047e+04 -9.39816e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 7.52490e+01 2.08393e-04 DD step 30668999 load imb.: force 20.6% Step Time Lambda 30669000 613380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77338e+03 1.22523e+04 3.44290e+01 6.78890e+01 -9.11292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48873e+04 -1.51922e+04 -1.26081e+05 3.11929e+04 -9.48878e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 -8.51251e+01 1.93935e-04 DD step 30669499 load imb.: force 19.4% Step Time Lambda 30669500 613390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15976e+03 1.20638e+04 3.19082e+01 5.70979e+01 -9.14693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44343e+04 -1.51540e+04 -1.25745e+05 3.14913e+04 -9.42538e+04 Temperature Pressure (bar) Constr. rmsd 3.01230e+02 -1.43078e+01 1.95265e-04 DD step 30669999 load imb.: force 19.4% Step Time Lambda 30670000 613400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20413e+03 1.25272e+04 2.21034e+01 5.03523e+01 -9.04730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56633e+04 -1.54695e+04 -1.25802e+05 3.15995e+04 -9.42026e+04 Temperature Pressure (bar) Constr. rmsd 3.02264e+02 3.56976e+00 1.90059e-04 DD step 30670499 load imb.: force 23.5% Step Time Lambda 30670500 613410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09981e+03 1.22841e+04 2.74141e+01 6.58165e+01 -9.08685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53296e+04 -1.53255e+04 -1.26046e+05 3.12774e+04 -9.47690e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 -6.13671e+00 2.03365e-04 DD step 30670999 load imb.: force 22.4% Step Time Lambda 30671000 613420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04557e+03 1.21526e+04 1.80895e+01 8.12051e+01 -9.09633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49201e+04 -1.52843e+04 -1.25870e+05 3.12491e+04 -9.46212e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 -7.10380e+01 1.93924e-04 DD step 30671499 load imb.: force 22.6% Step Time Lambda 30671500 613430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09726e+03 1.21772e+04 3.43247e+01 4.16406e+01 -9.14360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44737e+04 -1.52550e+04 -1.25814e+05 3.15315e+04 -9.42828e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 -4.39842e+00 1.95499e-04 DD step 30671999 load imb.: force 17.5% Step Time Lambda 30672000 613440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92098e+03 1.21745e+04 1.82904e+01 5.99974e+01 -9.14103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46163e+04 -1.51309e+04 -1.25984e+05 3.12150e+04 -9.47689e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 -6.40122e+00 2.04495e-04 DD step 30672499 load imb.: force 22.7% Step Time Lambda 30672500 613450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06963e+03 1.23013e+04 3.53361e+01 5.33101e+01 -9.11506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50540e+04 -1.53225e+04 -1.26068e+05 3.17916e+04 -9.42759e+04 Temperature Pressure (bar) Constr. rmsd 3.04102e+02 2.14507e+01 2.13496e-04 DD step 30672999 load imb.: force 19.3% Step Time Lambda 30673000 613460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15238e+03 1.23348e+04 3.78204e+01 6.00162e+01 -9.13133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49001e+04 -1.52331e+04 -1.25861e+05 3.18805e+04 -9.39810e+04 Temperature Pressure (bar) Constr. rmsd 3.04952e+02 -1.87796e+01 2.03434e-04 DD step 30673499 load imb.: force 18.5% Step Time Lambda 30673500 613470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21066e+03 1.23284e+04 2.42168e+01 8.92383e+01 -9.12181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52507e+04 -1.53399e+04 -1.26156e+05 3.15173e+04 -9.46388e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 2.65440e+01 2.02827e-04 DD step 30673999 load imb.: force 18.8% Step Time Lambda 30674000 613480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28838e+03 1.20506e+04 3.83455e+01 5.35105e+01 -9.10181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44519e+04 -1.52543e+04 -1.25293e+05 3.11153e+04 -9.41780e+04 Temperature Pressure (bar) Constr. rmsd 2.97633e+02 -9.32329e+01 1.93882e-04 DD step 30674499 load imb.: force 22.1% Step Time Lambda 30674500 613490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12741e+03 1.22654e+04 3.60098e+01 7.17214e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48397e+04 -1.52111e+04 -1.25525e+05 3.12843e+04 -9.42408e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 -2.71614e+01 1.92399e-04 DD step 30674999 load imb.: force 20.3% Step Time Lambda 30675000 613500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17841e+03 1.22602e+04 3.01992e+01 5.27895e+01 -9.11988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47835e+04 -1.52858e+04 -1.25747e+05 3.14172e+04 -9.43293e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 -3.82547e+01 1.91532e-04 DD step 30675499 load imb.: force 18.7% Step Time Lambda 30675500 613510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15094e+03 1.23242e+04 3.78245e+01 5.93445e+01 -9.13513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46282e+04 -1.53493e+04 -1.25756e+05 3.17153e+04 -9.40411e+04 Temperature Pressure (bar) Constr. rmsd 3.03372e+02 6.12626e+01 1.97665e-04 DD step 30675999 load imb.: force 18.0% Step Time Lambda 30676000 613520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90326e+03 1.22520e+04 1.69960e+01 7.17796e+01 -9.15209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43882e+04 -1.51314e+04 -1.25796e+05 3.13413e+04 -9.44552e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 -8.69408e+01 1.90320e-04 DD step 30676499 load imb.: force 18.3% Step Time Lambda 30676500 613530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11614e+03 1.22369e+04 3.45171e+01 7.71417e+01 -9.13792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51893e+04 -1.52184e+04 -1.26322e+05 3.15257e+04 -9.47966e+04 Temperature Pressure (bar) Constr. rmsd 3.01559e+02 3.89237e+01 2.03839e-04 DD step 30676999 load imb.: force 18.4% Step Time Lambda 30677000 613540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13890e+03 1.23983e+04 2.36194e+01 6.80831e+01 -9.15346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50329e+04 -1.53893e+04 -1.26328e+05 3.11585e+04 -9.51694e+04 Temperature Pressure (bar) Constr. rmsd 2.98046e+02 -6.88324e+00 1.92052e-04 DD step 30677499 load imb.: force 19.0% Step Time Lambda 30677500 613550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16556e+03 1.23474e+04 2.43452e+01 4.16786e+01 -9.11639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44843e+04 -1.53151e+04 -1.25384e+05 3.16935e+04 -9.36909e+04 Temperature Pressure (bar) Constr. rmsd 3.03163e+02 2.85041e+01 1.93719e-04 DD step 30677999 load imb.: force 18.7% Step Time Lambda 30678000 613560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30815e+03 1.22429e+04 2.47919e+01 6.61158e+01 -9.16642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53819e+04 -1.52363e+04 -1.26640e+05 3.11612e+04 -9.54792e+04 Temperature Pressure (bar) Constr. rmsd 2.98072e+02 7.21671e+01 1.90766e-04 DD step 30678499 load imb.: force 19.0% Step Time Lambda 30678500 613570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34458e+03 1.24082e+04 1.69792e+01 6.01266e+01 -9.12909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48471e+04 -1.54670e+04 -1.25775e+05 3.16180e+04 -9.41571e+04 Temperature Pressure (bar) Constr. rmsd 3.02441e+02 -8.30712e+01 2.03738e-04 DD step 30678999 load imb.: force 21.4% Step Time Lambda 30679000 613580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13886e+03 1.21332e+04 3.85391e+01 4.74635e+01 -9.10962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42747e+04 -1.50979e+04 -1.25111e+05 3.15609e+04 -9.35499e+04 Temperature Pressure (bar) Constr. rmsd 3.01895e+02 -7.97113e-01 2.06433e-04 DD step 30679499 load imb.: force 18.1% Step Time Lambda 30679500 613590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12342e+03 1.23684e+04 3.79110e+01 7.48757e+01 -9.09035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50934e+04 -1.53220e+04 -1.25714e+05 3.13628e+04 -9.43515e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -5.95769e+01 1.95788e-04 DD step 30679999 load imb.: force 18.5% Step Time Lambda 30680000 613600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09598e+03 1.23290e+04 4.30779e+01 6.73919e+01 -9.14115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48885e+04 -1.52803e+04 -1.26045e+05 3.17998e+04 -9.42450e+04 Temperature Pressure (bar) Constr. rmsd 3.04181e+02 7.13792e+01 2.02899e-04 DD step 30680499 load imb.: force 19.2% Step Time Lambda 30680500 613610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21294e+03 1.22211e+04 3.48469e+01 6.00566e+01 -9.11588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48217e+04 -1.51691e+04 -1.25621e+05 3.11616e+04 -9.44590e+04 Temperature Pressure (bar) Constr. rmsd 2.98076e+02 -5.00931e+01 1.92470e-04 DD step 30680999 load imb.: force 17.6% Step Time Lambda 30681000 613620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10641e+03 1.23511e+04 3.77786e+01 5.48024e+01 -9.03481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53292e+04 -1.53211e+04 -1.25448e+05 3.12083e+04 -9.42400e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 -1.74425e+01 1.94604e-04 DD step 30681499 load imb.: force 19.0% Step Time Lambda 30681500 613630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27526e+03 1.22506e+04 4.09383e+01 6.15275e+01 -9.10290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45694e+04 -1.51674e+04 -1.25138e+05 3.19503e+04 -9.31872e+04 Temperature Pressure (bar) Constr. rmsd 3.05621e+02 1.12362e+02 1.95017e-04 DD step 30681999 load imb.: force 19.8% Step Time Lambda 30682000 613640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12975e+03 1.22837e+04 3.37794e+01 6.85206e+01 -9.10547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49382e+04 -1.54015e+04 -1.25879e+05 3.12558e+04 -9.46229e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 -7.22540e+01 1.85510e-04 DD step 30682499 load imb.: force 21.1% Step Time Lambda 30682500 613650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09960e+03 1.23366e+04 4.15200e+01 7.74357e+01 -9.12966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.53220e+04 -1.25843e+05 3.14816e+04 -9.43613e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 5.45764e+00 2.08804e-04 DD step 30682999 load imb.: force 21.4% Step Time Lambda 30683000 613660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98134e+03 1.22181e+04 4.01652e+01 6.45975e+01 -9.09421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44776e+04 -1.50471e+04 -1.25163e+05 3.11802e+04 -9.39824e+04 Temperature Pressure (bar) Constr. rmsd 2.98254e+02 -2.74964e+01 1.82407e-04 DD step 30683499 load imb.: force 19.9% Step Time Lambda 30683500 613670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03619e+03 1.22315e+04 4.64470e+01 6.43198e+01 -9.11819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41662e+04 -1.52257e+04 -1.25195e+05 3.14023e+04 -9.37930e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 -3.85943e+01 1.97234e-04 DD step 30683999 load imb.: force 16.5% Step Time Lambda 30684000 613680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07626e+03 1.21485e+04 2.74196e+01 5.59698e+01 -9.16031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42976e+04 -1.51148e+04 -1.25707e+05 3.18638e+04 -9.38435e+04 Temperature Pressure (bar) Constr. rmsd 3.04793e+02 6.80678e+01 2.05552e-04 DD step 30684499 load imb.: force 17.1% Step Time Lambda 30684500 613690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02242e+03 1.22239e+04 5.90322e+01 4.93412e+01 -9.10138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47660e+04 -1.52191e+04 -1.25644e+05 3.14273e+04 -9.42169e+04 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 -3.43658e+00 2.00325e-04 DD step 30684999 load imb.: force 18.7% Step Time Lambda 30685000 613700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98997e+03 1.22755e+04 3.46967e+01 5.46892e+01 -9.10333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44034e+04 -1.51493e+04 -1.25231e+05 3.12881e+04 -9.39430e+04 Temperature Pressure (bar) Constr. rmsd 2.99286e+02 3.94827e+01 2.01691e-04 DD step 30685499 load imb.: force 22.0% Step Time Lambda 30685500 613710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09939e+03 1.21752e+04 3.45849e+01 6.14555e+01 -9.09371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51620e+04 -1.52726e+04 -1.26001e+05 3.10427e+04 -9.49584e+04 Temperature Pressure (bar) Constr. rmsd 2.96939e+02 7.79523e+01 1.84968e-04 DD step 30685999 load imb.: force 21.4% Step Time Lambda 30686000 613720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98267e+03 1.25002e+04 4.24520e+01 6.05235e+01 -9.08188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56774e+04 -1.54040e+04 -1.26314e+05 3.16166e+04 -9.46978e+04 Temperature Pressure (bar) Constr. rmsd 3.02428e+02 5.24183e+01 2.17885e-04 DD step 30686499 load imb.: force 17.2% Step Time Lambda 30686500 613730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12285e+03 1.23109e+04 2.31008e+01 4.23661e+01 -9.10793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49868e+04 -1.53522e+04 -1.25919e+05 3.13216e+04 -9.45974e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 1.66657e+01 1.99512e-04 DD step 30686999 load imb.: force 18.5% Step Time Lambda 30687000 613740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05045e+03 1.18232e+04 3.61286e+01 7.20171e+01 -9.17392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40255e+04 -1.51001e+04 -1.25883e+05 3.14416e+04 -9.44413e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 -1.86416e+01 1.91983e-04 DD step 30687499 load imb.: force 21.1% Step Time Lambda 30687500 613750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01573e+03 1.23185e+04 3.78326e+01 5.72699e+01 -9.11895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44653e+04 -1.51823e+04 -1.25408e+05 3.15632e+04 -9.38446e+04 Temperature Pressure (bar) Constr. rmsd 3.01917e+02 -3.95866e+01 1.84121e-04 DD step 30687999 load imb.: force 18.9% Step Time Lambda 30688000 613760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93763e+03 1.21915e+04 3.39763e+01 4.31256e+01 -9.05953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44993e+04 -1.51687e+04 -1.25057e+05 3.14793e+04 -9.35776e+04 Temperature Pressure (bar) Constr. rmsd 3.01115e+02 -3.88319e+01 2.01888e-04 DD step 30688499 load imb.: force 18.2% Step Time Lambda 30688500 613770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17295e+03 1.22123e+04 2.60918e+01 6.28497e+01 -9.05963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51211e+04 -1.52568e+04 -1.25500e+05 3.18081e+04 -9.36919e+04 Temperature Pressure (bar) Constr. rmsd 3.04260e+02 1.43004e+02 1.99028e-04 DD step 30688999 load imb.: force 19.3% Step Time Lambda 30689000 613780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14685e+03 1.20999e+04 3.66363e+01 5.43837e+01 -9.11202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.52872e+04 -1.25807e+05 3.12898e+04 -9.45173e+04 Temperature Pressure (bar) Constr. rmsd 2.99302e+02 1.60551e+01 1.91034e-04 DD step 30689499 load imb.: force 19.0% Step Time Lambda 30689500 613790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11532e+03 1.22085e+04 3.54547e+01 6.55465e+01 -9.11020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47955e+04 -1.52361e+04 -1.25709e+05 3.16800e+04 -9.40288e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 -2.13383e+01 1.98281e-04 DD step 30689999 load imb.: force 20.4% Step Time Lambda 30690000 613800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00992e+03 1.23157e+04 5.09289e+01 4.80712e+01 -9.14740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48833e+04 -1.52262e+04 -1.26159e+05 3.10636e+04 -9.50952e+04 Temperature Pressure (bar) Constr. rmsd 2.97139e+02 3.08276e+01 2.00796e-04 DD step 30690499 load imb.: force 19.1% Step Time Lambda 30690500 613810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97757e+03 1.21162e+04 2.65707e+01 6.87353e+01 -9.14596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47163e+04 -1.50394e+04 -1.26026e+05 3.17563e+04 -9.42699e+04 Temperature Pressure (bar) Constr. rmsd 3.03765e+02 -2.13923e+01 2.05080e-04 DD step 30690999 load imb.: force 18.9% Step Time Lambda 30691000 613820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20216e+03 1.26548e+04 3.54423e+01 5.48633e+01 -9.11413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55322e+04 -1.55342e+04 -1.26260e+05 3.15916e+04 -9.46688e+04 Temperature Pressure (bar) Constr. rmsd 3.02189e+02 1.03083e+02 1.93717e-04 DD step 30691499 load imb.: force 16.9% Step Time Lambda 30691500 613830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19434e+03 1.21754e+04 2.63605e+01 4.48599e+01 -9.13398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45588e+04 -1.53354e+04 -1.25793e+05 3.12690e+04 -9.45241e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 -1.14600e+02 1.94558e-04 DD step 30691999 load imb.: force 17.6% Step Time Lambda 30692000 613840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07935e+03 1.23064e+04 2.71895e+01 4.01512e+01 -9.06421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51791e+04 -1.53331e+04 -1.25701e+05 3.11369e+04 -9.45643e+04 Temperature Pressure (bar) Constr. rmsd 2.97840e+02 2.96302e+01 1.89250e-04 DD step 30692499 load imb.: force 21.0% Step Time Lambda 30692500 613850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08811e+03 1.23312e+04 2.80772e+01 5.02939e+01 -9.11937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49582e+04 -1.53570e+04 -1.26011e+05 3.12694e+04 -9.47418e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 5.15252e+01 1.98214e-04 DD step 30692999 load imb.: force 18.3% Step Time Lambda 30693000 613860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05806e+03 1.21731e+04 4.10657e+01 5.65455e+01 -9.17418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41410e+04 -1.51945e+04 -1.25749e+05 3.09108e+04 -9.48378e+04 Temperature Pressure (bar) Constr. rmsd 2.95677e+02 6.24722e+01 1.98027e-04 DD step 30693499 load imb.: force 21.8% Step Time Lambda 30693500 613870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20756e+03 1.20352e+04 3.18332e+01 5.72229e+01 -9.11276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47819e+04 -1.51929e+04 -1.25771e+05 3.17478e+04 -9.40228e+04 Temperature Pressure (bar) Constr. rmsd 3.03683e+02 6.42729e+01 1.93700e-04 DD step 30693999 load imb.: force 16.4% Step Time Lambda 30694000 613880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24342e+03 1.21901e+04 3.12331e+01 4.63730e+01 -9.10876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47170e+04 -1.52180e+04 -1.25511e+05 3.14569e+04 -9.40545e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 1.22940e+01 2.02063e-04 DD step 30694499 load imb.: force 20.6% Step Time Lambda 30694500 613890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10571e+03 1.22527e+04 2.46466e+01 5.98076e+01 -9.09696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44361e+04 -1.52254e+04 -1.25188e+05 3.17814e+04 -9.34068e+04 Temperature Pressure (bar) Constr. rmsd 3.04005e+02 -5.15853e+01 2.01985e-04 DD step 30694999 load imb.: force 19.1% Step Time Lambda 30695000 613900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22439e+03 1.23125e+04 4.14319e+01 6.72519e+01 -9.14648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50794e+04 -1.52880e+04 -1.26187e+05 3.13806e+04 -9.48060e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 -2.70401e+01 1.96937e-04 DD step 30695499 load imb.: force 17.2% Step Time Lambda 30695500 613910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15938e+03 1.20577e+04 2.93970e+01 7.24205e+01 -9.14525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51493e+04 -1.52970e+04 -1.26580e+05 3.17621e+04 -9.48179e+04 Temperature Pressure (bar) Constr. rmsd 3.03820e+02 -3.39865e+01 2.00459e-04 DD step 30695999 load imb.: force 17.4% Step Time Lambda 30696000 613920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04617e+03 1.19865e+04 5.00378e+01 6.78660e+01 -9.08770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36304e+04 -1.50063e+04 -1.24363e+05 3.14900e+04 -9.28731e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 -2.52337e+01 1.95912e-04 DD step 30696499 load imb.: force 21.8% Step Time Lambda 30696500 613930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90713e+03 1.22182e+04 3.32359e+01 5.00948e+01 -9.13549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47299e+04 -1.53754e+04 -1.26251e+05 3.15723e+04 -9.46792e+04 Temperature Pressure (bar) Constr. rmsd 3.02004e+02 -1.12469e+01 2.00475e-04 DD step 30696999 load imb.: force 18.5% Step Time Lambda 30697000 613940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14695e+03 1.23544e+04 2.87024e+01 5.42999e+01 -9.13114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51659e+04 -1.52094e+04 -1.26102e+05 3.18220e+04 -9.42804e+04 Temperature Pressure (bar) Constr. rmsd 3.04393e+02 1.01424e+01 2.02569e-04 DD step 30697499 load imb.: force 17.3% Step Time Lambda 30697500 613950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12918e+03 1.21667e+04 2.43224e+01 5.99104e+01 -9.16979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46825e+04 -1.52412e+04 -1.26242e+05 3.13941e+04 -9.48474e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 6.01747e+01 1.88308e-04 DD step 30697999 load imb.: force 18.4% Step Time Lambda 30698000 613960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99745e+03 1.21784e+04 2.41856e+01 4.87469e+01 -9.09440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51603e+04 -1.51713e+04 -1.26027e+05 3.15961e+04 -9.44306e+04 Temperature Pressure (bar) Constr. rmsd 3.02233e+02 7.23070e+01 2.08981e-04 DD step 30698499 load imb.: force 19.8% Step Time Lambda 30698500 613970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06961e+03 1.20257e+04 2.67036e+01 5.63366e+01 -9.14237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46439e+04 -1.53277e+04 -1.26217e+05 3.20114e+04 -9.42055e+04 Temperature Pressure (bar) Constr. rmsd 3.06205e+02 1.30221e+02 1.89156e-04 DD step 30698999 load imb.: force 19.0% Step Time Lambda 30699000 613980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17162e+03 1.22915e+04 2.77948e+01 5.60481e+01 -9.14079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44375e+04 -1.51378e+04 -1.25436e+05 3.08792e+04 -9.45571e+04 Temperature Pressure (bar) Constr. rmsd 2.95375e+02 1.48788e+01 1.83038e-04 DD step 30699499 load imb.: force 17.7% Step Time Lambda 30699500 613990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91364e+03 1.23441e+04 3.14976e+01 6.52525e+01 -9.09077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47973e+04 -1.52712e+04 -1.25622e+05 3.12350e+04 -9.43868e+04 Temperature Pressure (bar) Constr. rmsd 2.98778e+02 7.87236e+01 2.00404e-04 DD step 30699999 load imb.: force 19.4% Step Time Lambda 30700000 614000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17984e+03 1.23507e+04 2.72889e+01 5.50211e+01 -9.07006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50073e+04 -1.53702e+04 -1.25465e+05 3.15793e+04 -9.38860e+04 Temperature Pressure (bar) Constr. rmsd 3.02071e+02 -9.09059e+00 1.96032e-04 DD step 30700499 load imb.: force 17.5% Step Time Lambda 30700500 614010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08188e+03 1.24263e+04 2.51023e+01 4.80528e+01 -9.07825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53125e+04 -1.54212e+04 -1.25935e+05 3.15198e+04 -9.44150e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 3.39984e+01 1.87120e-04 DD step 30700999 load imb.: force 19.4% Step Time Lambda 30701000 614020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05610e+03 1.21451e+04 4.07314e+01 5.61922e+01 -9.10650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43478e+04 -1.50823e+04 -1.25197e+05 3.11148e+04 -9.40822e+04 Temperature Pressure (bar) Constr. rmsd 2.97628e+02 -8.54037e-01 1.91800e-04 DD step 30701499 load imb.: force 21.4% Step Time Lambda 30701500 614030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92805e+03 1.22303e+04 3.84833e+01 8.31702e+01 -9.14205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45389e+04 -1.50981e+04 -1.25778e+05 3.10124e+04 -9.47651e+04 Temperature Pressure (bar) Constr. rmsd 2.96649e+02 -2.58101e+01 1.88060e-04 DD step 30701999 load imb.: force 19.0% Step Time Lambda 30702000 614040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06196e+03 1.22521e+04 4.03162e+01 5.38827e+01 -9.09777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48946e+04 -1.53288e+04 -1.25793e+05 3.13916e+04 -9.44012e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 3.24312e+00 1.92243e-04 DD step 30702499 load imb.: force 17.6% Step Time Lambda 30702500 614050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24378e+03 1.23282e+04 3.41736e+01 5.19107e+01 -9.10603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48864e+04 -1.53532e+04 -1.25642e+05 3.09313e+04 -9.47106e+04 Temperature Pressure (bar) Constr. rmsd 2.95873e+02 -1.92611e+01 1.95307e-04 DD step 30702999 load imb.: force 21.3% Step Time Lambda 30703000 614060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93379e+03 1.23710e+04 1.92321e+01 5.71383e+01 -9.08639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54268e+04 -1.52635e+04 -1.26173e+05 3.15023e+04 -9.46707e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 9.04558e+00 1.91607e-04 DD step 30703499 load imb.: force 20.6% Step Time Lambda 30703500 614070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16455e+03 1.22929e+04 2.90986e+01 6.16604e+01 -9.10003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47428e+04 -1.52946e+04 -1.25490e+05 3.06283e+04 -9.48612e+04 Temperature Pressure (bar) Constr. rmsd 2.92975e+02 -7.28835e+00 1.95533e-04 DD step 30703999 load imb.: force 21.1% Step Time Lambda 30704000 614080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18573e+03 1.22762e+04 3.07708e+01 7.06725e+01 -9.13977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51198e+04 -1.54710e+04 -1.26425e+05 3.15540e+04 -9.48711e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 3.16072e+01 1.93898e-04 DD step 30704499 load imb.: force 21.1% Step Time Lambda 30704500 614090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96873e+03 1.22763e+04 2.40213e+01 5.67781e+01 -9.11820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50432e+04 -1.53542e+04 -1.26254e+05 3.17101e+04 -9.45434e+04 Temperature Pressure (bar) Constr. rmsd 3.03323e+02 3.68294e+00 1.98689e-04 DD step 30704999 load imb.: force 17.9% Step Time Lambda 30705000 614100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16405e+03 1.21756e+04 3.40924e+01 6.81006e+01 -9.11295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49154e+04 -1.53815e+04 -1.25985e+05 3.10887e+04 -9.48959e+04 Temperature Pressure (bar) Constr. rmsd 2.97378e+02 -8.47490e+01 1.90247e-04 DD step 30705499 load imb.: force 20.6% Step Time Lambda 30705500 614110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28149e+03 1.20994e+04 2.67334e+01 7.03651e+01 -9.18132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37022e+04 -1.53604e+04 -1.25398e+05 3.13181e+04 -9.40798e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -6.76305e+01 1.91287e-04 DD step 30705999 load imb.: force 15.8% Step Time Lambda 30706000 614120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05521e+03 1.19305e+04 2.79134e+01 7.09368e+01 -9.13927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46203e+04 -1.51724e+04 -1.26101e+05 3.07879e+04 -9.53129e+04 Temperature Pressure (bar) Constr. rmsd 2.94501e+02 9.60844e+01 1.96264e-04 DD step 30706499 load imb.: force 17.5% Step Time Lambda 30706500 614130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12112e+03 1.24493e+04 3.81893e+01 5.76492e+01 -9.09258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51666e+04 -1.54252e+04 -1.25851e+05 3.16668e+04 -9.41847e+04 Temperature Pressure (bar) Constr. rmsd 3.02908e+02 -1.48912e+01 2.02972e-04 DD step 30706999 load imb.: force 18.0% Step Time Lambda 30707000 614140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13990e+03 1.21073e+04 4.53482e+01 5.10487e+01 -9.14956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41442e+04 -1.52457e+04 -1.25542e+05 3.15703e+04 -9.39716e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 -2.75266e+00 2.08428e-04 DD step 30707499 load imb.: force 19.2% Step Time Lambda 30707500 614150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05231e+03 1.22799e+04 2.67777e+01 6.07055e+01 -9.11340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46521e+04 -1.52686e+04 -1.25635e+05 3.14048e+04 -9.42301e+04 Temperature Pressure (bar) Constr. rmsd 3.00402e+02 -7.04169e+01 1.89835e-04 DD step 30707999 load imb.: force 20.1% Step Time Lambda 30708000 614160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21875e+03 1.23896e+04 5.32535e+01 4.09772e+01 -9.15794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42563e+04 -1.53137e+04 -1.25447e+05 3.12323e+04 -9.42145e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 -1.17638e+02 1.98608e-04 DD step 30708499 load imb.: force 18.0% Step Time Lambda 30708500 614170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22014e+03 1.24487e+04 3.27479e+01 3.58808e+01 -9.18223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50344e+04 -1.53857e+04 -1.26505e+05 3.13318e+04 -9.51731e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 1.82951e+01 1.88325e-04 DD step 30708999 load imb.: force 19.1% Step Time Lambda 30709000 614180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20223e+03 1.21529e+04 3.79065e+01 6.65812e+01 -9.16574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48889e+04 -1.53569e+04 -1.26444e+05 3.16003e+04 -9.48433e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 -2.37546e+01 2.02657e-04 DD step 30709499 load imb.: force 17.6% Step Time Lambda 30709500 614190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16390e+03 1.21719e+04 2.52355e+01 5.28508e+01 -9.08131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52686e+04 -1.53003e+04 -1.25968e+05 3.16194e+04 -9.43487e+04 Temperature Pressure (bar) Constr. rmsd 3.02455e+02 2.00527e+01 1.98947e-04 DD step 30709999 load imb.: force 21.6% Step Time Lambda 30710000 614200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07024e+03 1.24383e+04 3.40237e+01 6.24611e+01 -9.04724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50754e+04 -1.53637e+04 -1.25307e+05 3.14252e+04 -9.38813e+04 Temperature Pressure (bar) Constr. rmsd 3.00598e+02 1.00528e+02 1.95307e-04 DD step 30710499 load imb.: force 17.7% Step Time Lambda 30710500 614210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16002e+03 1.20454e+04 3.36770e+01 5.08837e+01 -9.14481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47194e+04 -1.52898e+04 -1.26167e+05 3.16396e+04 -9.45277e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 -2.84385e+01 1.92265e-04 DD step 30710999 load imb.: force 17.9% Step Time Lambda 30711000 614220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15444e+03 1.21753e+04 5.23012e+01 4.43915e+01 -9.19239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49258e+04 -1.52776e+04 -1.26701e+05 3.11246e+04 -9.55763e+04 Temperature Pressure (bar) Constr. rmsd 2.97721e+02 -5.38852e+01 1.97071e-04 DD step 30711499 load imb.: force 20.2% Step Time Lambda 30711500 614230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04073e+03 1.21779e+04 2.41148e+01 8.80384e+01 -9.12165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48072e+04 -1.52652e+04 -1.25958e+05 3.13464e+04 -9.46117e+04 Temperature Pressure (bar) Constr. rmsd 2.99843e+02 4.93549e+01 1.98672e-04 DD step 30711999 load imb.: force 19.5% Step Time Lambda 30712000 614240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05676e+03 1.22774e+04 4.64563e+01 8.69206e+01 -9.16350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46357e+04 -1.53367e+04 -1.26140e+05 3.16568e+04 -9.44831e+04 Temperature Pressure (bar) Constr. rmsd 3.02812e+02 -2.22279e+01 1.95050e-04 DD step 30712499 load imb.: force 21.2% Step Time Lambda 30712500 614250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96044e+03 1.27515e+04 5.32887e+01 6.81676e+01 -9.08757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53434e+04 -1.53755e+04 -1.25761e+05 3.13680e+04 -9.43933e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 -1.80818e+01 2.02223e-04 DD step 30712999 load imb.: force 16.5% Step Time Lambda 30713000 614260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16349e+03 1.22024e+04 3.08919e+01 6.98428e+01 -9.13601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48291e+04 -1.52438e+04 -1.25966e+05 3.12908e+04 -9.46756e+04 Temperature Pressure (bar) Constr. rmsd 2.99312e+02 -2.87501e+01 1.89257e-04 DD step 30713499 load imb.: force 19.0% Step Time Lambda 30713500 614270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94947e+03 1.24154e+04 3.43439e+01 6.37104e+01 -9.11292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45873e+04 -1.52009e+04 -1.25455e+05 3.13271e+04 -9.41275e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 -7.47862e+01 1.97636e-04 DD step 30713999 load imb.: force 17.7% Step Time Lambda 30714000 614280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26242e+03 1.21422e+04 4.30726e+01 8.78315e+01 -9.17296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45387e+04 -1.53248e+04 -1.26058e+05 3.14888e+04 -9.45688e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 7.89544e-01 1.95893e-04 DD step 30714499 load imb.: force 18.0% Step Time Lambda 30714500 614290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00715e+03 1.22295e+04 2.25857e+01 6.25558e+01 -9.21191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39956e+04 -1.50300e+04 -1.25823e+05 3.14938e+04 -9.43291e+04 Temperature Pressure (bar) Constr. rmsd 3.01254e+02 -3.14222e+01 2.00318e-04 DD step 30714999 load imb.: force 17.1% Step Time Lambda 30715000 614300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19178e+03 1.22303e+04 3.65459e+01 5.75565e+01 -9.09292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45891e+04 -1.52534e+04 -1.25256e+05 3.16858e+04 -9.35698e+04 Temperature Pressure (bar) Constr. rmsd 3.03090e+02 9.04536e+01 1.98688e-04 DD step 30715499 load imb.: force 21.7% Step Time Lambda 30715500 614310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99543e+03 1.24375e+04 4.67005e+01 6.69018e+01 -9.11268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49086e+04 -1.51775e+04 -1.25666e+05 3.13449e+04 -9.43214e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 -2.31446e+01 1.91808e-04 DD step 30715999 load imb.: force 19.1% Step Time Lambda 30716000 614320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09975e+03 1.21924e+04 3.95680e+01 5.18127e+01 -9.13796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44602e+04 -1.52448e+04 -1.25701e+05 3.10673e+04 -9.46337e+04 Temperature Pressure (bar) Constr. rmsd 2.97174e+02 -2.69792e+01 1.90624e-04 DD step 30716499 load imb.: force 18.4% Step Time Lambda 30716500 614330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97333e+03 1.20001e+04 2.94111e+01 4.56149e+01 -9.12355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46538e+04 -1.51801e+04 -1.26021e+05 3.13899e+04 -9.46311e+04 Temperature Pressure (bar) Constr. rmsd 3.00260e+02 1.85773e+01 1.93800e-04 DD step 30716999 load imb.: force 19.3% Step Time Lambda 30717000 614340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96211e+03 1.22051e+04 2.31258e+01 6.50073e+01 -9.11660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43338e+04 -1.52569e+04 -1.25501e+05 3.20158e+04 -9.34856e+04 Temperature Pressure (bar) Constr. rmsd 3.06246e+02 -7.83435e+00 2.03920e-04 DD step 30717499 load imb.: force 23.2% Step Time Lambda 30717500 614350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12724e+03 1.21314e+04 2.10853e+01 6.70260e+01 -9.12378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47324e+04 -1.53732e+04 -1.25997e+05 3.17052e+04 -9.42914e+04 Temperature Pressure (bar) Constr. rmsd 3.03276e+02 5.30384e+01 1.87524e-04 DD step 30717999 load imb.: force 19.8% Step Time Lambda 30718000 614360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14252e+03 1.21173e+04 3.41657e+01 6.28356e+01 -9.12185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48352e+04 -1.53442e+04 -1.26041e+05 3.13794e+04 -9.46617e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 -1.85564e+00 2.06733e-04 DD step 30718499 load imb.: force 19.0% Step Time Lambda 30718500 614370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99581e+03 1.21835e+04 2.65720e+01 6.94650e+01 -9.10818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48236e+04 -1.52728e+04 -1.25903e+05 3.19123e+04 -9.39905e+04 Temperature Pressure (bar) Constr. rmsd 3.05257e+02 -6.81166e+00 2.00577e-04 DD step 30718999 load imb.: force 19.5% Step Time Lambda 30719000 614380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05646e+03 1.23464e+04 2.47542e+01 6.57081e+01 -9.14459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48731e+04 -1.52876e+04 -1.26113e+05 3.16328e+04 -9.44804e+04 Temperature Pressure (bar) Constr. rmsd 3.02583e+02 -5.85579e+01 1.96064e-04 DD step 30719499 load imb.: force 17.3% Step Time Lambda 30719500 614390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20901e+03 1.23496e+04 2.51957e+01 5.85362e+01 -9.13462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51485e+04 -1.54207e+04 -1.26273e+05 3.14457e+04 -9.48274e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 2.76128e+00 1.91585e-04 DD step 30719999 load imb.: force 19.6% Step Time Lambda 30720000 614400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06220e+03 1.24558e+04 3.29896e+01 4.54705e+01 -9.10662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47172e+04 -1.54758e+04 -1.25663e+05 3.08870e+04 -9.47758e+04 Temperature Pressure (bar) Constr. rmsd 2.95450e+02 2.57002e+01 2.02749e-04 DD step 30720499 load imb.: force 18.7% Step Time Lambda 30720500 614410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16981e+03 1.23479e+04 3.68158e+01 4.76881e+01 -9.10175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48833e+04 -1.53113e+04 -1.25610e+05 3.09096e+04 -9.47002e+04 Temperature Pressure (bar) Constr. rmsd 2.95665e+02 3.54187e+01 1.98320e-04 DD step 30720999 load imb.: force 23.0% Step Time Lambda 30721000 614420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12899e+03 1.22892e+04 3.03033e+01 5.14206e+01 -9.07607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48176e+04 -1.53194e+04 -1.25398e+05 3.16278e+04 -9.37699e+04 Temperature Pressure (bar) Constr. rmsd 3.02536e+02 -6.06097e+00 1.98527e-04 DD step 30721499 load imb.: force 17.3% Step Time Lambda 30721500 614430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06803e+03 1.22648e+04 2.81205e+01 4.99713e+01 -9.18344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48083e+04 -1.51721e+04 -1.26404e+05 3.12884e+04 -9.51153e+04 Temperature Pressure (bar) Constr. rmsd 2.99289e+02 -8.27297e+00 2.00774e-04 DD step 30721999 load imb.: force 17.8% Step Time Lambda 30722000 614440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99236e+03 1.22818e+04 4.63212e+01 5.22172e+01 -9.13726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48748e+04 -1.53649e+04 -1.26240e+05 3.17812e+04 -9.44585e+04 Temperature Pressure (bar) Constr. rmsd 3.04003e+02 2.77812e+01 1.93587e-04 DD step 30722499 load imb.: force 20.0% Step Time Lambda 30722500 614450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95538e+03 1.22459e+04 2.16086e+01 5.64381e+01 -9.12031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44087e+04 -1.51862e+04 -1.25519e+05 3.11590e+04 -9.43597e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 -9.89050e+00 2.13606e-04 DD step 30722999 load imb.: force 19.6% Step Time Lambda 30723000 614460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11511e+03 1.21514e+04 4.30162e+01 5.60220e+01 -9.13720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47507e+04 -1.53330e+04 -1.26090e+05 3.09118e+04 -9.51783e+04 Temperature Pressure (bar) Constr. rmsd 2.95687e+02 -4.94526e+00 1.92507e-04 DD step 30723499 load imb.: force 19.4% Step Time Lambda 30723500 614470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10052e+03 1.22728e+04 2.81137e+01 5.69464e+01 -9.11954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49352e+04 -1.53202e+04 -1.25992e+05 3.15370e+04 -9.44553e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 -8.95137e+01 1.91421e-04 DD step 30723999 load imb.: force 17.6% Step Time Lambda 30724000 614480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04303e+03 1.21267e+04 3.92898e+01 5.70727e+01 -9.12619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46559e+04 -1.52183e+04 -1.25870e+05 3.12365e+04 -9.46335e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 1.39845e+01 1.87801e-04 DD step 30724499 load imb.: force 17.7% Step Time Lambda 30724500 614490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97886e+03 1.21625e+04 4.55079e+01 4.26247e+01 -9.14745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45098e+04 -1.50726e+04 -1.25827e+05 3.09926e+04 -9.48347e+04 Temperature Pressure (bar) Constr. rmsd 2.96460e+02 7.13244e+01 1.95367e-04 DD step 30724999 load imb.: force 17.9% Step Time Lambda 30725000 614500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12046e+03 1.20809e+04 4.44886e+01 6.81727e+01 -9.08696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45051e+04 -1.53492e+04 -1.25410e+05 3.19690e+04 -9.34409e+04 Temperature Pressure (bar) Constr. rmsd 3.05799e+02 -1.89396e+01 1.94560e-04 DD step 30725499 load imb.: force 19.1% Step Time Lambda 30725500 614510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10131e+03 1.24684e+04 3.49607e+01 4.54169e+01 -9.11463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55042e+04 -1.53889e+04 -1.26389e+05 3.15086e+04 -9.48807e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 -1.16518e+02 1.95961e-04 DD step 30725999 load imb.: force 19.1% Step Time Lambda 30726000 614520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05774e+03 1.22433e+04 5.08899e+01 4.17215e+01 -9.08746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48176e+04 -1.53943e+04 -1.25693e+05 3.11334e+04 -9.45595e+04 Temperature Pressure (bar) Constr. rmsd 2.97806e+02 1.26869e+01 1.93632e-04 DD step 30726499 load imb.: force 22.1% Step Time Lambda 30726500 614530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26992e+03 1.23464e+04 2.58067e+01 5.14494e+01 -9.10026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45502e+04 -1.53076e+04 -1.25167e+05 3.14672e+04 -9.36995e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 -7.59212e+01 1.87489e-04 DD step 30726999 load imb.: force 18.6% Step Time Lambda 30727000 614540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32802e+03 1.23047e+04 4.52822e+01 8.13654e+01 -9.13228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46940e+04 -1.54409e+04 -1.25698e+05 3.15263e+04 -9.41719e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 -2.25041e+01 1.94842e-04 DD step 30727499 load imb.: force 19.2% Step Time Lambda 30727500 614550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12040e+03 1.22191e+04 3.87218e+01 6.74867e+01 -9.13995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46510e+04 -1.53144e+04 -1.25919e+05 3.14030e+04 -9.45162e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 1.04831e+01 1.92785e-04 DD step 30727999 load imb.: force 18.4% Step Time Lambda 30728000 614560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07586e+03 1.23120e+04 3.34858e+01 8.23366e+01 -9.08077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48854e+04 -1.53576e+04 -1.25547e+05 3.10160e+04 -9.45311e+04 Temperature Pressure (bar) Constr. rmsd 2.96683e+02 5.31260e+01 1.96854e-04 DD step 30728499 load imb.: force 17.0% Step Time Lambda 30728500 614570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21193e+03 1.21205e+04 4.04402e+01 5.16719e+01 -9.14578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44097e+04 -1.51602e+04 -1.25603e+05 3.17253e+04 -9.38780e+04 Temperature Pressure (bar) Constr. rmsd 3.03468e+02 -7.99083e+01 1.90314e-04 DD step 30728999 load imb.: force 21.0% Step Time Lambda 30729000 614580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00575e+03 1.21000e+04 3.20179e+01 5.13933e+01 -9.09924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47722e+04 -1.51761e+04 -1.25752e+05 3.12336e+04 -9.45179e+04 Temperature Pressure (bar) Constr. rmsd 2.98765e+02 -9.09401e+01 1.92631e-04 DD step 30729499 load imb.: force 20.6% Step Time Lambda 30729500 614590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12280e+03 1.21577e+04 2.17882e+01 4.84661e+01 -9.12857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49793e+04 -1.51922e+04 -1.26106e+05 3.13589e+04 -9.47475e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 -1.58070e+01 1.98457e-04 DD step 30729999 load imb.: force 22.1% Step Time Lambda 30730000 614600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05915e+03 1.25168e+04 3.43466e+01 7.88685e+01 -9.08578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45576e+04 -1.53595e+04 -1.25086e+05 3.12560e+04 -9.38296e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 -1.44777e+01 1.96105e-04 DD step 30730499 load imb.: force 16.6% Step Time Lambda 30730500 614610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19828e+03 1.22987e+04 2.04966e+01 5.14551e+01 -9.09596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52766e+04 -1.53805e+04 -1.26048e+05 3.12927e+04 -9.47550e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 7.66664e+01 1.93645e-04 DD step 30730999 load imb.: force 19.5% Step Time Lambda 30731000 614620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97564e+03 1.20959e+04 1.76875e+01 4.12408e+01 -9.12789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42734e+04 -1.51408e+04 -1.25563e+05 3.17230e+04 -9.38396e+04 Temperature Pressure (bar) Constr. rmsd 3.03446e+02 1.32396e+01 2.06388e-04 DD step 30731499 load imb.: force 21.3% Step Time Lambda 30731500 614630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02768e+03 1.21258e+04 1.50568e+01 7.74951e+01 -9.03554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47706e+04 -1.51249e+04 -1.25005e+05 3.09656e+04 -9.40393e+04 Temperature Pressure (bar) Constr. rmsd 2.96201e+02 1.05419e+02 1.89696e-04 DD step 30731999 load imb.: force 22.2% Step Time Lambda 30732000 614640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04299e+03 1.21389e+04 3.14468e+01 6.54817e+01 -9.10925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46729e+04 -1.52371e+04 -1.25724e+05 3.11757e+04 -9.45480e+04 Temperature Pressure (bar) Constr. rmsd 2.98211e+02 -4.68015e+01 1.89660e-04 DD step 30732499 load imb.: force 18.2% Step Time Lambda 30732500 614650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89186e+03 1.21314e+04 1.90826e+01 5.86528e+01 -9.15989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40633e+04 -1.51142e+04 -1.25675e+05 3.15202e+04 -9.41552e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 2.78498e+00 1.90706e-04 DD step 30732999 load imb.: force 25.9% Step Time Lambda 30733000 614660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16323e+03 1.23040e+04 2.50321e+01 6.43769e+01 -9.12761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42490e+04 -1.52727e+04 -1.25241e+05 3.14954e+04 -9.37456e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 5.59864e+01 1.94700e-04 DD step 30733499 load imb.: force 19.7% Step Time Lambda 30733500 614670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26614e+03 1.24045e+04 4.96414e+01 5.23791e+01 -9.12531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47954e+04 -1.53966e+04 -1.25672e+05 3.10333e+04 -9.46390e+04 Temperature Pressure (bar) Constr. rmsd 2.96849e+02 -1.25459e+02 1.90859e-04 DD step 30733999 load imb.: force 19.4% Step Time Lambda 30734000 614680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09358e+03 1.22447e+04 1.93291e+01 6.21945e+01 -9.17538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46489e+04 -1.53039e+04 -1.26287e+05 3.15265e+04 -9.47603e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 3.63808e+01 1.90954e-04 DD step 30734499 load imb.: force 20.2% Step Time Lambda 30734500 614690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96318e+03 1.23731e+04 3.75920e+01 7.76458e+01 -9.10540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46244e+04 -1.52597e+04 -1.25487e+05 3.11949e+04 -9.42917e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 9.28488e-02 2.09070e-04 DD step 30734999 load imb.: force 20.2% Step Time Lambda 30735000 614700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73153e+03 1.22421e+04 2.36225e+01 7.35725e+01 -9.11059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45128e+04 -1.51372e+04 -1.25685e+05 3.11018e+04 -9.45832e+04 Temperature Pressure (bar) Constr. rmsd 2.97504e+02 -4.17944e+01 1.97987e-04 DD step 30735499 load imb.: force 19.6% Step Time Lambda 30735500 614710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89024e+03 1.21578e+04 2.32366e+01 7.60020e+01 -9.10949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48721e+04 -1.53008e+04 -1.26120e+05 3.12626e+04 -9.48579e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 -9.33870e+00 1.76263e-04 DD step 30735999 load imb.: force 19.8% Step Time Lambda 30736000 614720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11366e+03 1.21696e+04 1.82088e+01 4.58871e+01 -9.13651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49392e+04 -1.53491e+04 -1.26306e+05 3.16751e+04 -9.46310e+04 Temperature Pressure (bar) Constr. rmsd 3.02988e+02 -3.02705e+01 1.99393e-04 DD step 30736499 load imb.: force 18.1% Step Time Lambda 30736500 614730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05470e+03 1.25578e+04 2.86102e+01 5.42138e+01 -9.17009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46722e+04 -1.53759e+04 -1.26054e+05 3.09477e+04 -9.51060e+04 Temperature Pressure (bar) Constr. rmsd 2.96030e+02 -2.11742e+01 2.04369e-04 DD step 30736999 load imb.: force 21.3% Step Time Lambda 30737000 614740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93050e+03 1.22234e+04 2.84454e+01 4.99540e+01 -9.04613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46743e+04 -1.51497e+04 -1.25053e+05 3.08636e+04 -9.41894e+04 Temperature Pressure (bar) Constr. rmsd 2.95225e+02 5.09433e+01 2.01298e-04 DD step 30737499 load imb.: force 20.0% Step Time Lambda 30737500 614750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30949e+03 1.21747e+04 4.61461e+01 5.54524e+01 -9.14366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52000e+04 -1.54322e+04 -1.26483e+05 3.14355e+04 -9.50476e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 -3.11360e+01 1.98931e-04 DD step 30737999 load imb.: force 18.5% Step Time Lambda 30738000 614760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13931e+03 1.22397e+04 2.71446e+01 4.27503e+01 -9.08432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43291e+04 -1.52999e+04 -1.25023e+05 3.12510e+04 -9.37723e+04 Temperature Pressure (bar) Constr. rmsd 2.98931e+02 -2.21083e+01 1.91384e-04 DD step 30738499 load imb.: force 18.2% Step Time Lambda 30738500 614770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12619e+03 1.20210e+04 1.93614e+01 4.99357e+01 -9.12671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45489e+04 -1.52731e+04 -1.25873e+05 3.16305e+04 -9.42422e+04 Temperature Pressure (bar) Constr. rmsd 3.02561e+02 -4.80709e+01 1.96026e-04 DD step 30738999 load imb.: force 18.4% Step Time Lambda 30739000 614780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04434e+03 1.24144e+04 3.29505e+01 5.45259e+01 -9.16067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43513e+04 -1.53391e+04 -1.25751e+05 3.13117e+04 -9.44391e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 -4.91610e+01 2.09074e-04 DD step 30739499 load imb.: force 21.9% Step Time Lambda 30739500 614790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20088e+03 1.22755e+04 2.26098e+01 8.54367e+01 -9.08647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48369e+04 -1.52757e+04 -1.25393e+05 3.14551e+04 -9.39378e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 1.32395e+02 2.14443e-04 DD step 30739999 load imb.: force 20.4% Step Time Lambda 30740000 614800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21160e+03 1.22331e+04 5.37609e+01 6.53124e+01 -9.11896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48913e+04 -1.52931e+04 -1.25810e+05 3.14282e+04 -9.43821e+04 Temperature Pressure (bar) Constr. rmsd 3.00626e+02 1.22934e+02 1.88383e-04 DD step 30740499 load imb.: force 18.5% Step Time Lambda 30740500 614810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35373e+03 1.20781e+04 3.01249e+01 3.82073e+01 -9.14929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44489e+04 -1.52882e+04 -1.25730e+05 3.08878e+04 -9.48420e+04 Temperature Pressure (bar) Constr. rmsd 2.95457e+02 -1.93634e+01 1.87808e-04 DD step 30740999 load imb.: force 19.1% Step Time Lambda 30741000 614820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10739e+03 1.22391e+04 4.22637e+01 5.69024e+01 -9.10356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49097e+04 -1.53142e+04 -1.25814e+05 3.15316e+04 -9.42822e+04 Temperature Pressure (bar) Constr. rmsd 3.01615e+02 -9.97343e+01 1.90789e-04 DD step 30741499 load imb.: force 19.4% Step Time Lambda 30741500 614830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05946e+03 1.21359e+04 2.84944e+01 6.01104e+01 -9.07889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48120e+04 -1.54186e+04 -1.25736e+05 3.14463e+04 -9.42893e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 -1.32102e+01 1.89104e-04 DD step 30741999 load imb.: force 17.4% Step Time Lambda 30742000 614840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97230e+03 1.23384e+04 3.07762e+01 6.79170e+01 -9.15413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49092e+04 -1.53882e+04 -1.26429e+05 3.12607e+04 -9.51686e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 -2.35717e+01 1.92898e-04 DD step 30742499 load imb.: force 18.2% Step Time Lambda 30742500 614850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95473e+03 1.22125e+04 3.36530e+01 6.56040e+01 -9.10263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49014e+04 -1.52628e+04 -1.25924e+05 3.12155e+04 -9.47085e+04 Temperature Pressure (bar) Constr. rmsd 2.98591e+02 1.83922e+01 2.01059e-04 DD step 30742999 load imb.: force 19.5% Step Time Lambda 30743000 614860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98925e+03 1.21524e+04 3.15323e+01 6.86281e+01 -9.17280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44471e+04 -1.51740e+04 -1.26107e+05 3.14470e+04 -9.46602e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 -5.50946e+01 1.87573e-04 DD step 30743499 load imb.: force 23.9% Step Time Lambda 30743500 614870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95160e+03 1.21205e+04 2.29474e+01 5.53859e+01 -9.11410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40996e+04 -1.52538e+04 -1.25344e+05 3.11850e+04 -9.41590e+04 Temperature Pressure (bar) Constr. rmsd 2.98300e+02 -5.14092e+01 1.93483e-04 DD step 30743999 load imb.: force 17.6% Step Time Lambda 30744000 614880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97425e+03 1.20014e+04 3.12122e+01 8.16692e+01 -9.11039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41658e+04 -1.50627e+04 -1.25244e+05 3.13025e+04 -9.39413e+04 Temperature Pressure (bar) Constr. rmsd 2.99424e+02 5.71914e+01 1.84890e-04 DD step 30744499 load imb.: force 21.4% Step Time Lambda 30744500 614890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01968e+03 1.23176e+04 2.93220e+01 7.92686e+01 -9.11827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48400e+04 -1.53135e+04 -1.25890e+05 3.14762e+04 -9.44141e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 -3.17044e+01 2.01885e-04 DD step 30744999 load imb.: force 17.6% Step Time Lambda 30745000 614900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10358e+03 1.23649e+04 2.08401e+01 7.87141e+01 -9.13866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45388e+04 -1.53442e+04 -1.25702e+05 3.16232e+04 -9.40784e+04 Temperature Pressure (bar) Constr. rmsd 3.02492e+02 6.18369e+01 2.07222e-04 DD step 30745499 load imb.: force 19.1% Step Time Lambda 30745500 614910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03991e+03 1.25091e+04 2.63496e+01 6.99874e+01 -9.10934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49419e+04 -1.53986e+04 -1.25789e+05 3.13355e+04 -9.44531e+04 Temperature Pressure (bar) Constr. rmsd 2.99740e+02 4.48738e+01 1.96604e-04 DD step 30745999 load imb.: force 19.1% Step Time Lambda 30746000 614920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97800e+03 1.23589e+04 3.97293e+01 6.14136e+01 -9.13193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45738e+04 -1.52930e+04 -1.25748e+05 3.14163e+04 -9.43318e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -5.23805e+01 2.09282e-04 DD step 30746499 load imb.: force 18.4% Step Time Lambda 30746500 614930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25928e+03 1.24112e+04 2.64562e+01 7.71364e+01 -9.16573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46337e+04 -1.53662e+04 -1.25883e+05 3.13932e+04 -9.44900e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 -9.30214e+01 1.91780e-04 DD step 30746999 load imb.: force 19.1% Step Time Lambda 30747000 614940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98775e+03 1.22120e+04 2.03615e+01 5.83570e+01 -9.11251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53632e+04 -1.52521e+04 -1.26462e+05 3.12024e+04 -9.52595e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 1.15016e+01 1.94723e-04 DD step 30747499 load imb.: force 18.4% Step Time Lambda 30747500 614950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14612e+03 1.24201e+04 2.61120e+01 5.60444e+01 -9.10747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47997e+04 -1.54613e+04 -1.25687e+05 3.11008e+04 -9.45866e+04 Temperature Pressure (bar) Constr. rmsd 2.97494e+02 5.50875e+01 2.15289e-04 DD step 30747999 load imb.: force 19.5% Step Time Lambda 30748000 614960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22970e+03 1.24726e+04 1.04808e+01 5.83788e+01 -9.04100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59933e+04 -1.56834e+04 -1.26316e+05 3.19145e+04 -9.44010e+04 Temperature Pressure (bar) Constr. rmsd 3.05277e+02 2.98647e+01 2.14446e-04 DD step 30748499 load imb.: force 17.6% Step Time Lambda 30748500 614970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18613e+03 1.21701e+04 2.28623e+01 5.47246e+01 -9.13753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46787e+04 -1.52910e+04 -1.25911e+05 3.13880e+04 -9.45232e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 4.30092e+01 2.02484e-04 DD step 30748999 load imb.: force 17.6% Step Time Lambda 30749000 614980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12166e+03 1.22049e+04 3.04325e+01 8.29639e+01 -9.12470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49102e+04 -1.53461e+04 -1.26063e+05 3.13135e+04 -9.47499e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 -2.16667e+01 1.99472e-04 DD step 30749499 load imb.: force 20.0% Step Time Lambda 30749500 614990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10333e+03 1.22049e+04 3.26355e+01 6.15889e+01 -9.13471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48480e+04 -1.53349e+04 -1.26128e+05 3.09629e+04 -9.51646e+04 Temperature Pressure (bar) Constr. rmsd 2.96176e+02 7.01741e+01 1.87857e-04 DD step 30749999 load imb.: force 18.3% Step Time Lambda 30750000 615000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12829e+03 1.21489e+04 3.41255e+01 8.44671e+01 -9.10921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49009e+04 -1.52440e+04 -1.25841e+05 3.14179e+04 -9.44232e+04 Temperature Pressure (bar) Constr. rmsd 3.00527e+02 -4.82048e+01 2.10018e-04 DD step 30750499 load imb.: force 20.1% Step Time Lambda 30750500 615010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00103e+03 1.23542e+04 4.27825e+01 6.30373e+01 -9.14036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48456e+04 -1.52129e+04 -1.26001e+05 3.15279e+04 -9.44732e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 -2.05065e+01 1.85676e-04 DD step 30750999 load imb.: force 19.9% Step Time Lambda 30751000 615020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86635e+03 1.23051e+04 2.30562e+01 4.87089e+01 -9.15970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49356e+04 -1.54668e+04 -1.26756e+05 3.10288e+04 -9.57275e+04 Temperature Pressure (bar) Constr. rmsd 2.96805e+02 -1.42241e+02 1.94801e-04 DD step 30751499 load imb.: force 20.7% Step Time Lambda 30751500 615030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18349e+03 1.22806e+04 2.46242e+01 6.04696e+01 -9.08495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47656e+04 -1.52936e+04 -1.25359e+05 3.09790e+04 -9.43805e+04 Temperature Pressure (bar) Constr. rmsd 2.96329e+02 1.65031e+01 2.02832e-04 DD step 30751999 load imb.: force 21.2% Step Time Lambda 30752000 615040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85416e+03 1.22412e+04 2.97546e+01 5.40668e+01 -9.09149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52594e+04 -1.52069e+04 -1.26202e+05 3.12492e+04 -9.49527e+04 Temperature Pressure (bar) Constr. rmsd 2.98914e+02 4.05177e+01 2.02392e-04 DD step 30752499 load imb.: force 18.8% Step Time Lambda 30752500 615050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02959e+03 1.21161e+04 2.89929e+01 7.60927e+01 -9.11452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44532e+04 -1.52327e+04 -1.25580e+05 3.16408e+04 -9.39395e+04 Temperature Pressure (bar) Constr. rmsd 3.02660e+02 2.92506e+01 2.08934e-04 DD step 30752999 load imb.: force 18.7% Step Time Lambda 30753000 615060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93348e+03 1.19729e+04 4.78192e+01 5.97207e+01 -9.11814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38220e+04 -1.50453e+04 -1.25035e+05 3.14433e+04 -9.35915e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 -1.05663e+02 2.01688e-04 DD step 30753499 load imb.: force 19.7% Step Time Lambda 30753500 615070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02702e+03 1.20735e+04 2.99359e+01 5.08607e+01 -9.12325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49381e+04 -1.52680e+04 -1.26257e+05 3.14377e+04 -9.48197e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 -4.74040e+01 1.93733e-04 DD step 30753999 load imb.: force 21.4% Step Time Lambda 30754000 615080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21127e+03 1.22214e+04 2.93019e+01 6.70667e+01 -9.11635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46960e+04 -1.52734e+04 -1.25604e+05 3.13737e+04 -9.42302e+04 Temperature Pressure (bar) Constr. rmsd 3.00105e+02 1.34515e+02 1.99787e-04 DD step 30754499 load imb.: force 21.1% Step Time Lambda 30754500 615090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95450e+03 1.23227e+04 2.97569e+01 6.12081e+01 -9.14356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46118e+04 -1.53085e+04 -1.25988e+05 3.13904e+04 -9.45973e+04 Temperature Pressure (bar) Constr. rmsd 3.00265e+02 -1.75271e+01 2.04682e-04 DD step 30754999 load imb.: force 19.9% Step Time Lambda 30755000 615100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04197e+03 1.21727e+04 4.16603e+01 7.10111e+01 -9.11078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50979e+04 -1.52133e+04 -1.26092e+05 3.10816e+04 -9.50100e+04 Temperature Pressure (bar) Constr. rmsd 2.97311e+02 2.19805e+01 2.05028e-04 DD step 30755499 load imb.: force 18.8% Step Time Lambda 30755500 615110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09653e+03 1.23117e+04 2.92724e+01 4.53096e+01 -9.07530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50711e+04 -1.52962e+04 -1.25637e+05 3.13074e+04 -9.43301e+04 Temperature Pressure (bar) Constr. rmsd 2.99470e+02 -5.29628e+01 1.91789e-04 DD step 30755999 load imb.: force 20.4% Step Time Lambda 30756000 615120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92267e+03 1.22720e+04 3.62368e+01 6.15097e+01 -9.09184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49542e+04 -1.52740e+04 -1.25854e+05 3.17106e+04 -9.41436e+04 Temperature Pressure (bar) Constr. rmsd 3.03327e+02 1.39337e+01 2.00854e-04 DD step 30756499 load imb.: force 22.3% Step Time Lambda 30756500 615130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91668e+03 1.22964e+04 2.81093e+01 6.66692e+01 -9.11732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53493e+04 -1.54543e+04 -1.26669e+05 3.14546e+04 -9.52143e+04 Temperature Pressure (bar) Constr. rmsd 3.00879e+02 -1.93030e+01 1.99474e-04 DD step 30756999 load imb.: force 24.1% Step Time Lambda 30757000 615140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12815e+03 1.23344e+04 3.82369e+01 7.02388e+01 -9.10490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53002e+04 -1.54144e+04 -1.26193e+05 3.16075e+04 -9.45851e+04 Temperature Pressure (bar) Constr. rmsd 3.02342e+02 9.92958e+01 2.07021e-04 DD step 30757499 load imb.: force 20.4% Step Time Lambda 30757500 615150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07033e+03 1.22282e+04 2.68317e+01 5.05061e+01 -9.11700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48303e+04 -1.52935e+04 -1.25918e+05 3.08269e+04 -9.50911e+04 Temperature Pressure (bar) Constr. rmsd 2.94874e+02 7.65771e+01 1.95069e-04 DD step 30757999 load imb.: force 19.7% Step Time Lambda 30758000 615160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06334e+03 1.23301e+04 3.66974e+01 6.79257e+01 -9.08634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53956e+04 -1.54659e+04 -1.26227e+05 3.15210e+04 -9.47058e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 -9.64171e+01 2.00404e-04 DD step 30758499 load imb.: force 18.7% Step Time Lambda 30758500 615170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26127e+03 1.24242e+04 3.17546e+01 6.46598e+01 -9.11710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46858e+04 -1.52336e+04 -1.25309e+05 3.03919e+04 -9.49166e+04 Temperature Pressure (bar) Constr. rmsd 2.90713e+02 -3.87758e+01 1.81596e-04 DD step 30758999 load imb.: force 17.7% Step Time Lambda 30759000 615180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88234e+03 1.23004e+04 2.94682e+01 7.28234e+01 -9.09554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49578e+04 -1.51868e+04 -1.25815e+05 3.10766e+04 -9.47383e+04 Temperature Pressure (bar) Constr. rmsd 2.97263e+02 4.19614e+01 1.96257e-04 DD step 30759499 load imb.: force 22.9% Step Time Lambda 30759500 615190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19046e+03 1.22475e+04 2.66960e+01 5.31558e+01 -9.10970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51075e+04 -1.53662e+04 -1.26053e+05 3.12211e+04 -9.48317e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 9.12768e+00 2.00738e-04 DD step 30759999 load imb.: force 20.2% Step Time Lambda 30760000 615200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23347e+03 1.23453e+04 4.11688e+01 6.84553e+01 -9.09758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50886e+04 -1.54145e+04 -1.25790e+05 3.11023e+04 -9.46882e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 2.45056e+01 1.98168e-04 DD step 30760499 load imb.: force 20.3% Step Time Lambda 30760500 615210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10997e+03 1.24244e+04 1.33163e+01 3.92929e+01 -9.06621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50960e+04 -1.53438e+04 -1.25515e+05 3.13391e+04 -9.41759e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 -3.98208e+01 1.98099e-04 DD step 30760999 load imb.: force 21.9% Step Time Lambda 30761000 615220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06416e+03 1.23049e+04 2.25466e+01 6.75911e+01 -9.11689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50514e+04 -1.52678e+04 -1.26029e+05 3.15607e+04 -9.44681e+04 Temperature Pressure (bar) Constr. rmsd 3.01893e+02 -7.70278e+00 1.84903e-04 DD step 30761499 load imb.: force 20.4% Step Time Lambda 30761500 615230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02749e+03 1.22519e+04 3.59336e+01 6.56364e+01 -9.16385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50916e+04 -1.53533e+04 -1.26702e+05 3.12618e+04 -9.54407e+04 Temperature Pressure (bar) Constr. rmsd 2.99034e+02 -6.21522e+01 1.95347e-04 DD step 30761999 load imb.: force 22.1% Step Time Lambda 30762000 615240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16733e+03 1.22796e+04 3.48582e+01 5.36385e+01 -9.15745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54456e+04 -1.53160e+04 -1.26801e+05 3.13146e+04 -9.54860e+04 Temperature Pressure (bar) Constr. rmsd 2.99539e+02 1.05332e+02 1.97667e-04 DD step 30762499 load imb.: force 17.5% Step Time Lambda 30762500 615250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08667e+03 1.22446e+04 3.41034e+01 6.27597e+01 -9.04778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47943e+04 -1.53269e+04 -1.25171e+05 3.13690e+04 -9.38020e+04 Temperature Pressure (bar) Constr. rmsd 3.00059e+02 1.93012e+01 2.09736e-04 DD step 30762999 load imb.: force 17.6% Step Time Lambda 30763000 615260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27570e+03 1.23490e+04 2.19273e+01 8.97015e+01 -9.13406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49149e+04 -1.53243e+04 -1.25844e+05 3.14722e+04 -9.43713e+04 Temperature Pressure (bar) Constr. rmsd 3.01046e+02 -7.34612e+01 1.79931e-04 DD step 30763499 load imb.: force 22.3% Step Time Lambda 30763500 615270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95988e+03 1.22926e+04 1.33419e+01 5.67579e+01 -9.09887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47649e+04 -1.52988e+04 -1.25730e+05 3.09627e+04 -9.47671e+04 Temperature Pressure (bar) Constr. rmsd 2.96174e+02 2.96933e+01 1.97847e-04 DD step 30763999 load imb.: force 20.4% Step Time Lambda 30764000 615280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12043e+03 1.22591e+04 3.06433e+01 7.39718e+01 -9.08949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51745e+04 -1.54038e+04 -1.25989e+05 3.11353e+04 -9.48537e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 1.51285e+01 1.91227e-04 DD step 30764499 load imb.: force 20.3% Step Time Lambda 30764500 615290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03030e+03 1.23230e+04 3.00320e+01 7.66735e+01 -9.16674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46592e+04 -1.53090e+04 -1.26176e+05 3.15973e+04 -9.45783e+04 Temperature Pressure (bar) Constr. rmsd 3.02244e+02 -9.78313e+00 2.09631e-04 DD step 30764999 load imb.: force 19.1% Step Time Lambda 30765000 615300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97371e+03 1.21011e+04 3.74919e+01 6.95923e+01 -9.07982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52387e+04 -1.51912e+04 -1.26046e+05 3.13491e+04 -9.46971e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 7.99047e+01 1.75356e-04 DD step 30765499 load imb.: force 18.7% Step Time Lambda 30765500 615310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86270e+03 1.21159e+04 3.26719e+01 4.69561e+01 -9.10777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47180e+04 -1.51533e+04 -1.25891e+05 3.10654e+04 -9.48254e+04 Temperature Pressure (bar) Constr. rmsd 2.97155e+02 6.72300e+01 1.90962e-04 DD step 30765999 load imb.: force 19.0% Step Time Lambda 30766000 615320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31568e+03 1.22970e+04 2.98962e+01 4.42868e+01 -9.10896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53061e+04 -1.54031e+04 -1.26112e+05 3.14649e+04 -9.46470e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 1.78833e+01 2.00040e-04 DD step 30766499 load imb.: force 18.1% Step Time Lambda 30766500 615330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11968e+03 1.21405e+04 2.52613e+01 6.79481e+01 -9.13175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47832e+04 -1.52384e+04 -1.25986e+05 3.11899e+04 -9.47958e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 -1.06434e+01 2.01372e-04 DD step 30766999 load imb.: force 17.3% Step Time Lambda 30767000 615340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99997e+03 1.21322e+04 2.69450e+01 5.67448e+01 -9.05231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49939e+04 -1.52734e+04 -1.25575e+05 3.13774e+04 -9.41972e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 5.10409e+01 2.09575e-04 DD step 30767499 load imb.: force 18.1% Step Time Lambda 30767500 615350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10095e+03 1.22699e+04 3.92230e+01 6.43321e+01 -9.03888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48923e+04 -1.52691e+04 -1.25076e+05 3.12211e+04 -9.38547e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 1.59218e+02 2.01859e-04 DD step 30767999 load imb.: force 21.2% Step Time Lambda 30768000 615360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92736e+03 1.21547e+04 3.19040e+01 4.91838e+01 -9.12270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46132e+04 -1.52345e+04 -1.25912e+05 3.19422e+04 -9.39694e+04 Temperature Pressure (bar) Constr. rmsd 3.05543e+02 -5.61281e+01 2.02547e-04 DD step 30768499 load imb.: force 21.5% Step Time Lambda 30768500 615370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00963e+03 1.23946e+04 5.18116e+01 4.86997e+01 -9.09911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51848e+04 -1.53397e+04 -1.26011e+05 3.16121e+04 -9.43988e+04 Temperature Pressure (bar) Constr. rmsd 3.02385e+02 1.71055e+01 1.95434e-04 DD step 30768999 load imb.: force 17.1% Step Time Lambda 30769000 615380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13354e+03 1.21321e+04 3.24788e+01 6.82601e+01 -9.11759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49351e+04 -1.52676e+04 -1.26012e+05 3.12217e+04 -9.47905e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 8.90303e+01 1.99241e-04 DD step 30769499 load imb.: force 22.1% Step Time Lambda 30769500 615390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04206e+03 1.21576e+04 2.25629e+01 7.58127e+01 -9.12370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47388e+04 -1.51215e+04 -1.25799e+05 3.11569e+04 -9.46425e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 -1.52988e+01 1.96033e-04 DD step 30769999 load imb.: force 19.3% Step Time Lambda 30770000 615400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90520e+03 1.23465e+04 2.07185e+01 5.99083e+01 -9.04232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53300e+04 -1.52750e+04 -1.25696e+05 3.13628e+04 -9.43330e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 6.19160e+01 2.09171e-04 DD step 30770499 load imb.: force 18.5% Step Time Lambda 30770500 615410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84277e+03 1.21636e+04 5.35422e+01 7.46650e+01 -9.09517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45282e+04 -1.50370e+04 -1.25382e+05 3.19499e+04 -9.34325e+04 Temperature Pressure (bar) Constr. rmsd 3.05617e+02 8.26758e+01 1.99871e-04 DD step 30770999 load imb.: force 19.5% Step Time Lambda 30771000 615420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08854e+03 1.22178e+04 2.64974e+01 6.03606e+01 -9.10776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46104e+04 -1.52117e+04 -1.25506e+05 3.14745e+04 -9.40320e+04 Temperature Pressure (bar) Constr. rmsd 3.01069e+02 4.78042e+01 1.87121e-04 DD step 30771499 load imb.: force 18.8% Step Time Lambda 30771500 615430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99790e+03 1.24333e+04 3.03598e+01 6.31400e+01 -9.05213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42251e+04 -1.51505e+04 -1.24372e+05 3.11872e+04 -9.31850e+04 Temperature Pressure (bar) Constr. rmsd 2.98320e+02 -3.46069e+01 1.95327e-04 DD step 30771999 load imb.: force 21.8% Step Time Lambda 30772000 615440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07274e+03 1.23677e+04 4.60074e+01 5.78206e+01 -9.11091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43019e+04 -1.54395e+04 -1.25306e+05 3.10334e+04 -9.42729e+04 Temperature Pressure (bar) Constr. rmsd 2.96849e+02 -7.70602e+01 2.02343e-04 DD step 30772499 load imb.: force 19.0% Step Time Lambda 30772500 615450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00425e+03 1.22875e+04 2.04826e+01 8.42859e+01 -9.11504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48489e+04 -1.52639e+04 -1.25867e+05 3.14270e+04 -9.44396e+04 Temperature Pressure (bar) Constr. rmsd 3.00614e+02 6.53665e+01 1.89644e-04 DD step 30772999 load imb.: force 19.3% Step Time Lambda 30773000 615460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01004e+03 1.22452e+04 2.24084e+01 8.36107e+01 -9.04409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48745e+04 -1.52478e+04 -1.25202e+05 3.15477e+04 -9.36541e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 1.75253e+00 1.93079e-04 DD step 30773499 load imb.: force 18.0% Step Time Lambda 30773500 615470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00075e+03 1.23935e+04 4.33567e+01 6.11772e+01 -9.07326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49391e+04 -1.52911e+04 -1.25464e+05 3.14313e+04 -9.40327e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 4.06614e+01 1.98199e-04 DD step 30773999 load imb.: force 22.3% Step Time Lambda 30774000 615480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90357e+03 1.23158e+04 2.97193e+01 6.06990e+01 -9.12166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49975e+04 -1.53918e+04 -1.26296e+05 3.15255e+04 -9.47706e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 1.13629e+01 1.87233e-04 DD step 30774499 load imb.: force 18.8% Step Time Lambda 30774500 615490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09532e+03 1.25461e+04 3.06097e+01 7.95770e+01 -9.09969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53443e+04 -1.55376e+04 -1.26127e+05 3.15668e+04 -9.45605e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 -3.55773e+00 2.04333e-04 DD step 30774999 load imb.: force 19.6% Step Time Lambda 30775000 615500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05945e+03 1.23347e+04 3.52018e+01 5.13019e+01 -9.12871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48574e+04 -1.53595e+04 -1.26023e+05 3.10161e+04 -9.50074e+04 Temperature Pressure (bar) Constr. rmsd 2.96684e+02 4.66978e+01 1.89220e-04 DD step 30775499 load imb.: force 21.4% Step Time Lambda 30775500 615510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20307e+03 1.24158e+04 4.28591e+01 4.75820e+01 -9.13495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42975e+04 -1.53331e+04 -1.25271e+05 3.16711e+04 -9.35997e+04 Temperature Pressure (bar) Constr. rmsd 3.02950e+02 -3.70711e+01 2.02192e-04 DD step 30775999 load imb.: force 20.5% Step Time Lambda 30776000 615520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11070e+03 1.23314e+04 3.18366e+01 5.50974e+01 -9.11985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46818e+04 -1.53209e+04 -1.25672e+05 3.18704e+04 -9.38018e+04 Temperature Pressure (bar) Constr. rmsd 3.04856e+02 -2.94598e+01 2.00615e-04 DD step 30776499 load imb.: force 18.3% Step Time Lambda 30776500 615530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99453e+03 1.22218e+04 3.48260e+01 5.84492e+01 -9.12415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50057e+04 -1.52251e+04 -1.26163e+05 3.15125e+04 -9.46502e+04 Temperature Pressure (bar) Constr. rmsd 3.01432e+02 6.59932e+01 2.01105e-04 DD step 30776999 load imb.: force 18.7% Step Time Lambda 30777000 615540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12026e+03 1.21908e+04 3.24511e+01 8.02466e+01 -9.10577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48006e+04 -1.52611e+04 -1.25696e+05 3.10735e+04 -9.46222e+04 Temperature Pressure (bar) Constr. rmsd 2.97233e+02 4.79432e+01 1.90733e-04 DD step 30777499 load imb.: force 19.6% Step Time Lambda 30777500 615550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09846e+03 1.24530e+04 2.01518e+01 4.11626e+01 -9.11856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48723e+04 -1.52963e+04 -1.25741e+05 3.15206e+04 -9.42208e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 -5.92263e+00 2.01590e-04 DD step 30777999 load imb.: force 21.1% Step Time Lambda 30778000 615560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09241e+03 1.21691e+04 3.68034e+01 5.16291e+01 -9.17728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49415e+04 -1.54056e+04 -1.26770e+05 3.13490e+04 -9.54210e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 -3.54976e+01 1.95900e-04 DD step 30778499 load imb.: force 16.8% Step Time Lambda 30778500 615570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05068e+03 1.21122e+04 4.56079e+01 8.31927e+01 -9.09909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47104e+04 -1.52062e+04 -1.25616e+05 3.11702e+04 -9.44457e+04 Temperature Pressure (bar) Constr. rmsd 2.98158e+02 -2.14142e+01 1.95869e-04 DD step 30778999 load imb.: force 19.7% Step Time Lambda 30779000 615580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02461e+03 1.21383e+04 1.72412e+01 6.71531e+01 -9.11444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42373e+04 -1.52385e+04 -1.25373e+05 3.12305e+04 -9.41424e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 -5.58560e+01 1.88283e-04 DD step 30779499 load imb.: force 20.8% Step Time Lambda 30779500 615590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99670e+03 1.22418e+04 3.46947e+01 8.06852e+01 -9.11246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47133e+04 -1.52959e+04 -1.25780e+05 3.16419e+04 -9.41381e+04 Temperature Pressure (bar) Constr. rmsd 3.02670e+02 -8.45398e+01 2.03784e-04 DD step 30779999 load imb.: force 17.4% Step Time Lambda 30780000 615600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06270e+03 1.22879e+04 3.98669e+01 8.07531e+01 -9.08815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49245e+04 -1.53651e+04 -1.25700e+05 3.12082e+04 -9.44917e+04 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 -3.22295e+01 2.00292e-04 DD step 30780499 load imb.: force 17.9% Step Time Lambda 30780500 615610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06962e+03 1.22514e+04 3.25339e+01 6.17141e+01 -9.17950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50507e+04 -1.52597e+04 -1.26690e+05 3.12395e+04 -9.54506e+04 Temperature Pressure (bar) Constr. rmsd 2.98821e+02 -1.01092e+02 1.85105e-04 DD step 30780999 load imb.: force 19.3% Step Time Lambda 30781000 615620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99675e+03 1.22403e+04 2.49243e+01 5.48342e+01 -9.11863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54831e+04 -1.53828e+04 -1.26735e+05 3.12886e+04 -9.54469e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 3.34215e+00 1.88860e-04 DD step 30781499 load imb.: force 18.5% Step Time Lambda 30781500 615630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99631e+03 1.21877e+04 2.51536e+01 7.22052e+01 -9.07524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46144e+04 -1.51106e+04 -1.25196e+05 3.11265e+04 -9.40696e+04 Temperature Pressure (bar) Constr. rmsd 2.97740e+02 1.66024e+01 2.01781e-04 DD step 30781999 load imb.: force 19.5% Step Time Lambda 30782000 615640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93054e+03 1.22647e+04 3.66787e+01 4.96472e+01 -9.11479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43340e+04 -1.51596e+04 -1.25360e+05 3.08309e+04 -9.45291e+04 Temperature Pressure (bar) Constr. rmsd 2.94912e+02 -4.83853e+01 1.95026e-04 DD step 30782499 load imb.: force 16.6% Step Time Lambda 30782500 615650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07307e+03 1.22931e+04 3.29263e+01 4.80444e+01 -9.12852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39660e+04 -1.51196e+04 -1.24924e+05 3.11040e+04 -9.38197e+04 Temperature Pressure (bar) Constr. rmsd 2.97525e+02 -1.38991e+02 1.97775e-04 DD step 30782999 load imb.: force 18.2% Step Time Lambda 30783000 615660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97446e+03 1.26919e+04 3.49119e+01 5.10311e+01 -9.10263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54266e+04 -1.52818e+04 -1.25982e+05 3.18258e+04 -9.41566e+04 Temperature Pressure (bar) Constr. rmsd 3.04429e+02 5.45163e+01 1.96662e-04 DD step 30783499 load imb.: force 17.5% Step Time Lambda 30783500 615670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05117e+03 1.22975e+04 2.40867e+01 5.03573e+01 -9.06297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48031e+04 -1.52429e+04 -1.25253e+05 3.16539e+04 -9.35987e+04 Temperature Pressure (bar) Constr. rmsd 3.02785e+02 8.57709e+01 2.03995e-04 DD step 30783999 load imb.: force 19.6% Step Time Lambda 30784000 615680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14704e+03 1.22866e+04 1.87424e+01 9.62900e+01 -9.09481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47547e+04 -1.53655e+04 -1.25520e+05 3.15820e+04 -9.39376e+04 Temperature Pressure (bar) Constr. rmsd 3.02097e+02 6.68433e+00 2.02330e-04 DD step 30784499 load imb.: force 22.6% Step Time Lambda 30784500 615690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19531e+03 1.21854e+04 3.47651e+01 6.04231e+01 -9.10606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46960e+04 -1.52714e+04 -1.25552e+05 3.12645e+04 -9.42877e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 6.06296e+00 1.94370e-04 DD step 30784999 load imb.: force 18.5% Step Time Lambda 30785000 615700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07544e+03 1.24530e+04 2.67351e+01 6.06979e+01 -9.06544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49021e+04 -1.54200e+04 -1.25361e+05 3.11444e+04 -9.42162e+04 Temperature Pressure (bar) Constr. rmsd 2.97912e+02 -1.02124e+01 2.03841e-04 DD step 30785499 load imb.: force 17.9% Step Time Lambda 30785500 615710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03202e+03 1.19158e+04 4.00619e+01 8.23455e+01 -9.17774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40586e+04 -1.51189e+04 -1.25885e+05 3.11175e+04 -9.47671e+04 Temperature Pressure (bar) Constr. rmsd 2.97654e+02 -6.97905e+01 1.92284e-04 DD step 30785999 load imb.: force 23.6% Step Time Lambda 30786000 615720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68852e+03 1.22845e+04 2.21615e+01 6.17487e+01 -9.16506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53749e+04 -1.52941e+04 -1.27263e+05 3.09587e+04 -9.63040e+04 Temperature Pressure (bar) Constr. rmsd 2.96135e+02 -6.31655e+01 1.97429e-04 DD step 30786499 load imb.: force 20.2% Step Time Lambda 30786500 615730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00682e+03 1.21330e+04 2.15928e+01 7.59635e+01 -9.08984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45952e+04 -1.52231e+04 -1.25479e+05 3.15336e+04 -9.39457e+04 Temperature Pressure (bar) Constr. rmsd 3.01634e+02 -5.11476e+01 2.03488e-04 DD step 30786999 load imb.: force 20.6% Step Time Lambda 30787000 615740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91925e+03 1.22983e+04 3.07662e+01 7.85002e+01 -9.04539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46162e+04 -1.51795e+04 -1.24923e+05 3.15336e+04 -9.33892e+04 Temperature Pressure (bar) Constr. rmsd 3.01634e+02 -5.95251e+00 2.06746e-04 DD step 30787499 load imb.: force 18.2% Step Time Lambda 30787500 615750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95172e+03 1.22893e+04 3.27274e+01 4.38601e+01 -9.09681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49761e+04 -1.51943e+04 -1.25821e+05 3.12368e+04 -9.45841e+04 Temperature Pressure (bar) Constr. rmsd 2.98795e+02 5.64448e+01 1.97232e-04 DD step 30787999 load imb.: force 21.1% Step Time Lambda 30788000 615760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97459e+03 1.24631e+04 2.77621e+01 7.25887e+01 -9.10686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52278e+04 -1.54433e+04 -1.26202e+05 3.13188e+04 -9.48828e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 7.98636e+01 1.96704e-04 DD step 30788499 load imb.: force 19.7% Step Time Lambda 30788500 615770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88066e+03 1.23943e+04 2.54459e+01 6.25100e+01 -9.11137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50312e+04 -1.52895e+04 -1.26071e+05 3.10098e+04 -9.50617e+04 Temperature Pressure (bar) Constr. rmsd 2.96624e+02 5.29731e+01 1.88974e-04 DD step 30788999 load imb.: force 18.1% Step Time Lambda 30789000 615780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84399e+03 1.22145e+04 2.23427e+01 5.98744e+01 -9.10394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45692e+04 -1.50782e+04 -1.25546e+05 3.10483e+04 -9.44976e+04 Temperature Pressure (bar) Constr. rmsd 2.96992e+02 -5.81802e+00 1.79709e-04 DD step 30789499 load imb.: force 19.2% Step Time Lambda 30789500 615790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95069e+03 1.20786e+04 3.41007e+01 6.09499e+01 -9.11154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43208e+04 -1.50464e+04 -1.25358e+05 3.11794e+04 -9.41789e+04 Temperature Pressure (bar) Constr. rmsd 2.98246e+02 2.22412e+01 1.91151e-04 DD step 30789999 load imb.: force 17.7% Step Time Lambda 30790000 615800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03297e+03 1.23607e+04 1.97442e+01 6.63657e+01 -9.12778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49507e+04 -1.54498e+04 -1.26199e+05 3.13817e+04 -9.48168e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 4.97728e+01 2.01965e-04 DD step 30790499 load imb.: force 20.4% Step Time Lambda 30790500 615810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92092e+03 1.22458e+04 3.22736e+01 6.36886e+01 -9.11336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46171e+04 -1.52023e+04 -1.25690e+05 3.20251e+04 -9.36652e+04 Temperature Pressure (bar) Constr. rmsd 3.06335e+02 8.64097e+01 2.18524e-04 DD step 30790999 load imb.: force 17.1% Step Time Lambda 30791000 615820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09449e+03 1.21176e+04 3.12171e+01 8.72354e+01 -9.12580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45899e+04 -1.52036e+04 -1.25721e+05 3.17025e+04 -9.40184e+04 Temperature Pressure (bar) Constr. rmsd 3.03250e+02 5.52652e+01 1.94384e-04 DD step 30791499 load imb.: force 19.7% Step Time Lambda 30791500 615830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14850e+03 1.23930e+04 2.79919e+01 7.91078e+01 -9.06497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51818e+04 -1.54015e+04 -1.25584e+05 3.10107e+04 -9.45736e+04 Temperature Pressure (bar) Constr. rmsd 2.96633e+02 -5.26896e+01 1.89503e-04 DD step 30791999 load imb.: force 21.0% Step Time Lambda 30792000 615840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04425e+03 1.21754e+04 3.10442e+01 5.74093e+01 -9.10177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48270e+04 -1.51982e+04 -1.25735e+05 3.08787e+04 -9.48560e+04 Temperature Pressure (bar) Constr. rmsd 2.95370e+02 -4.44795e+01 1.94387e-04 DD step 30792499 load imb.: force 18.3% Step Time Lambda 30792500 615850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94515e+03 1.21907e+04 1.83384e+01 4.91556e+01 -9.10271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54778e+04 -1.52497e+04 -1.26551e+05 3.16483e+04 -9.49029e+04 Temperature Pressure (bar) Constr. rmsd 3.02732e+02 4.66960e+01 1.89169e-04 DD step 30792999 load imb.: force 18.4% Step Time Lambda 30793000 615860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02783e+03 1.20784e+04 2.61321e+01 6.27869e+01 -9.22765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38739e+04 -1.51734e+04 -1.26129e+05 3.13941e+04 -9.47346e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 -3.07373e+01 1.93097e-04 DD step 30793499 load imb.: force 19.3% Step Time Lambda 30793500 615870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17005e+03 1.22485e+04 1.76174e+01 5.09676e+01 -9.16374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45989e+04 -1.52692e+04 -1.26018e+05 3.12375e+04 -9.47809e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -7.40916e+01 2.00734e-04 DD step 30793999 load imb.: force 17.7% Step Time Lambda 30794000 615880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22674e+03 1.21453e+04 2.15056e+01 5.02483e+01 -9.19575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42688e+04 -1.53124e+04 -1.26095e+05 3.14624e+04 -9.46324e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 -6.97718e+00 2.04545e-04 DD step 30794499 load imb.: force 19.1% Step Time Lambda 30794500 615890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01567e+03 1.22869e+04 2.90500e+01 4.06926e+01 -9.11543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43876e+04 -1.51819e+04 -1.25351e+05 3.13884e+04 -9.39631e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 3.79662e+01 1.97591e-04 DD step 30794999 load imb.: force 17.7% Step Time Lambda 30795000 615900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11324e+03 1.21359e+04 3.09491e+01 6.26498e+01 -9.14325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50446e+04 -1.52260e+04 -1.26360e+05 3.14575e+04 -9.49029e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 4.58452e+01 2.03347e-04 DD step 30795499 load imb.: force 20.4% Step Time Lambda 30795500 615910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15352e+03 1.25219e+04 3.59657e+01 5.42314e+01 -9.11672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50522e+04 -1.53743e+04 -1.25828e+05 3.15896e+04 -9.42384e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 -8.34498e+01 1.96540e-04 DD step 30795999 load imb.: force 18.8% Step Time Lambda 30796000 615920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15660e+03 1.22464e+04 2.63706e+01 5.96711e+01 -9.12032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52020e+04 -1.52155e+04 -1.26132e+05 3.11260e+04 -9.50056e+04 Temperature Pressure (bar) Constr. rmsd 2.97736e+02 2.89345e+01 1.88120e-04 DD step 30796499 load imb.: force 20.6% Step Time Lambda 30796500 615930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05936e+03 1.23434e+04 2.89303e+01 7.10297e+01 -9.04923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52815e+04 -1.52204e+04 -1.25491e+05 3.12630e+04 -9.42284e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 9.68744e+01 1.96143e-04 DD step 30796999 load imb.: force 17.9% Step Time Lambda 30797000 615940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02015e+03 1.24816e+04 3.77261e+01 7.34358e+01 -9.11358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50723e+04 -1.51977e+04 -1.25793e+05 3.09777e+04 -9.48151e+04 Temperature Pressure (bar) Constr. rmsd 2.96317e+02 -4.97348e+01 1.90024e-04 DD step 30797499 load imb.: force 20.4% Step Time Lambda 30797500 615950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78621e+03 1.23385e+04 3.07688e+01 6.14009e+01 -9.09895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45549e+04 -1.50928e+04 -1.25420e+05 3.11053e+04 -9.43150e+04 Temperature Pressure (bar) Constr. rmsd 2.97537e+02 -5.70821e+01 1.95219e-04 DD step 30797999 load imb.: force 19.4% Step Time Lambda 30798000 615960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18375e+03 1.23361e+04 3.48680e+01 7.33792e+01 -9.10126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47620e+04 -1.53371e+04 -1.25484e+05 3.11900e+04 -9.42936e+04 Temperature Pressure (bar) Constr. rmsd 2.98347e+02 -2.67635e+01 1.97616e-04 DD step 30798499 load imb.: force 17.9% Step Time Lambda 30798500 615970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04918e+03 1.23558e+04 4.78155e+01 6.17559e+01 -9.11259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45651e+04 -1.53344e+04 -1.25511e+05 3.15492e+04 -9.39618e+04 Temperature Pressure (bar) Constr. rmsd 3.01783e+02 -7.29591e+00 1.87724e-04 DD step 30798999 load imb.: force 17.1% Step Time Lambda 30799000 615980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95830e+03 1.20770e+04 2.45938e+01 7.98582e+01 -9.07197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42543e+04 -1.51530e+04 -1.24987e+05 3.14010e+04 -9.35863e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 -8.75849e+01 2.04897e-04 DD step 30799499 load imb.: force 20.6% Step Time Lambda 30799500 615990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07758e+03 1.23888e+04 2.50608e+01 4.87591e+01 -9.09588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44803e+04 -1.52849e+04 -1.25184e+05 3.13220e+04 -9.38618e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 -5.26468e+01 1.84331e-04 DD step 30799999 load imb.: force 18.1% Step Time Lambda 30800000 616000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92297e+03 1.22926e+04 3.27063e+01 5.28950e+01 -9.13009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53888e+04 -1.53322e+04 -1.26721e+05 3.14592e+04 -9.52615e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 -2.80329e+01 1.99256e-04 DD step 30800499 load imb.: force 20.3% Step Time Lambda 30800500 616010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27564e+03 1.23075e+04 2.66207e+01 6.97587e+01 -9.12893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50212e+04 -1.53737e+04 -1.26005e+05 3.12891e+04 -9.47156e+04 Temperature Pressure (bar) Constr. rmsd 2.99295e+02 -2.21544e+01 2.02279e-04 DD step 30800999 load imb.: force 18.4% Step Time Lambda 30801000 616020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99371e+03 1.25032e+04 1.89210e+01 6.27369e+01 -9.13865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52241e+04 -1.53728e+04 -1.26405e+05 3.14827e+04 -9.49221e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 -5.08900e+00 1.93950e-04 DD step 30801499 load imb.: force 17.7% Step Time Lambda 30801500 616030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16762e+03 1.23169e+04 3.20956e+01 5.90505e+01 -9.13899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49017e+04 -1.52076e+04 -1.25924e+05 3.13619e+04 -9.45617e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 -3.93833e+01 1.92356e-04 DD step 30801999 load imb.: force 17.5% Step Time Lambda 30802000 616040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18694e+03 1.20602e+04 3.41569e+01 6.07462e+01 -9.08813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47166e+04 -1.53585e+04 -1.25614e+05 3.12595e+04 -9.43549e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 8.17163e+00 1.93194e-04 DD step 30802499 load imb.: force 19.4% Step Time Lambda 30802500 616050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10964e+03 1.22204e+04 3.40794e+01 6.70100e+01 -9.12644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46300e+04 -1.51981e+04 -1.25661e+05 3.19492e+04 -9.37123e+04 Temperature Pressure (bar) Constr. rmsd 3.05609e+02 -2.31020e+01 2.10941e-04 DD step 30802999 load imb.: force 17.0% Step Time Lambda 30803000 616060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00406e+03 1.24345e+04 3.68856e+01 8.07338e+01 -9.13771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45326e+04 -1.52906e+04 -1.25644e+05 3.14786e+04 -9.41655e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 -4.81710e+01 2.04263e-04 DD step 30803499 load imb.: force 18.2% Step Time Lambda 30803500 616070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01929e+03 1.19879e+04 4.31382e+01 5.52657e+01 -9.05986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44749e+04 -1.50925e+04 -1.25060e+05 3.17496e+04 -9.33108e+04 Temperature Pressure (bar) Constr. rmsd 3.03701e+02 7.61928e+01 1.95117e-04 DD step 30803999 load imb.: force 21.2% Step Time Lambda 30804000 616080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16323e+03 1.21445e+04 3.74464e+01 6.76460e+01 -9.13547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49166e+04 -1.53149e+04 -1.26173e+05 3.11631e+04 -9.50102e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 -3.45686e+01 1.94360e-04 DD step 30804499 load imb.: force 19.5% Step Time Lambda 30804500 616090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99824e+03 1.21739e+04 2.06989e+01 5.12508e+01 -9.08876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45324e+04 -1.51024e+04 -1.25278e+05 3.14549e+04 -9.38234e+04 Temperature Pressure (bar) Constr. rmsd 3.00881e+02 2.91818e+01 2.04263e-04 DD step 30804999 load imb.: force 19.4% Step Time Lambda 30805000 616100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13467e+03 1.21293e+04 3.14575e+01 8.50363e+01 -9.13327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45481e+04 -1.51854e+04 -1.25686e+05 3.15064e+04 -9.41794e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 9.93067e+01 1.83574e-04 DD step 30805499 load imb.: force 21.7% Step Time Lambda 30805500 616110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23357e+03 1.21230e+04 2.23966e+01 8.66644e+01 -9.14761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44657e+04 -1.53222e+04 -1.25798e+05 3.13548e+04 -9.44437e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 1.12954e+01 1.92576e-04 DD step 30805999 load imb.: force 21.2% Step Time Lambda 30806000 616120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96009e+03 1.21829e+04 2.40532e+01 7.50290e+01 -9.08476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43060e+04 -1.53427e+04 -1.25254e+05 3.14564e+04 -9.37978e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 -7.24920e+00 1.90274e-04 DD step 30806499 load imb.: force 20.3% Step Time Lambda 30806500 616130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13767e+03 1.22031e+04 2.84672e+01 7.04885e+01 -9.09506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47046e+04 -1.51948e+04 -1.25410e+05 3.12011e+04 -9.42091e+04 Temperature Pressure (bar) Constr. rmsd 2.98454e+02 -1.73663e+02 1.98720e-04 DD step 30806999 load imb.: force 17.5% Step Time Lambda 30807000 616140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01406e+03 1.22293e+04 3.24923e+01 5.96655e+01 -9.08546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42038e+04 -1.52213e+04 -1.24944e+05 3.13837e+04 -9.35605e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 -1.53973e+01 1.83469e-04 DD step 30807499 load imb.: force 18.0% Step Time Lambda 30807500 616150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96561e+03 1.25840e+04 3.29461e+01 5.07091e+01 -9.04635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52824e+04 -1.53494e+04 -1.25462e+05 3.13679e+04 -9.40942e+04 Temperature Pressure (bar) Constr. rmsd 3.00049e+02 4.04405e+01 2.00711e-04 DD step 30807999 load imb.: force 20.0% Step Time Lambda 30808000 616160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26473e+03 1.21516e+04 3.74429e+01 5.04599e+01 -9.07334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45899e+04 -1.52127e+04 -1.25032e+05 3.15807e+04 -9.34511e+04 Temperature Pressure (bar) Constr. rmsd 3.02085e+02 -1.63614e+01 1.92620e-04 DD step 30808499 load imb.: force 17.8% Step Time Lambda 30808500 616170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08426e+03 1.24886e+04 3.82652e+01 5.98802e+01 -9.10597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49583e+04 -1.53599e+04 -1.25707e+05 3.16684e+04 -9.40385e+04 Temperature Pressure (bar) Constr. rmsd 3.02923e+02 8.76884e+01 2.06123e-04 DD step 30808999 load imb.: force 19.5% Step Time Lambda 30809000 616180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09842e+03 1.25295e+04 3.07789e+01 3.78059e+01 -9.09501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56365e+04 -1.53567e+04 -1.26247e+05 3.14357e+04 -9.48111e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 -7.84028e+01 1.89508e-04 DD step 30809499 load imb.: force 17.3% Step Time Lambda 30809500 616190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93652e+03 1.22342e+04 4.28876e+01 4.75984e+01 -9.07765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48239e+04 -1.51909e+04 -1.25530e+05 3.15997e+04 -9.39304e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 6.54942e+01 1.95908e-04 DD step 30809999 load imb.: force 18.1% Step Time Lambda 30810000 616200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26579e+03 1.20687e+04 2.71720e+01 6.80038e+01 -9.10077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47135e+04 -1.53011e+04 -1.25593e+05 3.13114e+04 -9.42814e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 8.01333e+01 1.95997e-04 DD step 30810499 load imb.: force 18.6% Step Time Lambda 30810500 616210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99548e+03 1.20502e+04 2.63467e+01 5.62060e+01 -9.04560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39546e+04 -1.50135e+04 -1.24296e+05 3.14322e+04 -9.28637e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 -2.42269e+01 2.06247e-04 DD step 30810999 load imb.: force 16.4% Step Time Lambda 30811000 616220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22753e+03 1.23619e+04 2.73829e+01 5.46545e+01 -9.08066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50686e+04 -1.53607e+04 -1.25564e+05 3.18781e+04 -9.36862e+04 Temperature Pressure (bar) Constr. rmsd 3.04930e+02 1.82820e+01 2.06916e-04 DD step 30811499 load imb.: force 16.9% Step Time Lambda 30811500 616230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12174e+03 1.24116e+04 3.75348e+01 6.84777e+01 -9.14504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51765e+04 -1.52502e+04 -1.26238e+05 3.13021e+04 -9.49356e+04 Temperature Pressure (bar) Constr. rmsd 2.99420e+02 7.31937e+00 1.90538e-04 DD step 30811999 load imb.: force 21.0% Step Time Lambda 30812000 616240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90646e+03 1.22275e+04 3.57503e+01 5.65959e+01 -9.09498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48589e+04 -1.52057e+04 -1.25788e+05 3.16535e+04 -9.41346e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 4.99924e+01 1.97743e-04 DD step 30812499 load imb.: force 18.3% Step Time Lambda 30812500 616250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35979e+03 1.24679e+04 3.57305e+01 6.08793e+01 -9.12595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46688e+04 -1.53986e+04 -1.25403e+05 3.12821e+04 -9.41205e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 4.06136e+01 1.91374e-04 DD step 30812999 load imb.: force 18.4% Step Time Lambda 30813000 616260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09442e+03 1.22718e+04 3.35371e+01 7.47561e+01 -9.08560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48817e+04 -1.53456e+04 -1.25609e+05 3.10470e+04 -9.45619e+04 Temperature Pressure (bar) Constr. rmsd 2.96979e+02 2.46220e+01 1.91803e-04 DD step 30813499 load imb.: force 20.6% Step Time Lambda 30813500 616270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11106e+03 1.21333e+04 2.90385e+01 7.89555e+01 -9.13454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41638e+04 -1.51596e+04 -1.25316e+05 3.10506e+04 -9.42657e+04 Temperature Pressure (bar) Constr. rmsd 2.97014e+02 2.08582e+01 2.07041e-04 DD step 30813999 load imb.: force 17.0% Step Time Lambda 30814000 616280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03278e+03 1.23337e+04 4.30479e+01 6.13563e+01 -9.16791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43121e+04 -1.52657e+04 -1.25786e+05 3.10303e+04 -9.47558e+04 Temperature Pressure (bar) Constr. rmsd 2.96820e+02 -1.07216e+02 1.93009e-04 DD step 30814499 load imb.: force 19.1% Step Time Lambda 30814500 616290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05339e+03 1.22490e+04 3.28800e+01 5.97273e+01 -9.06330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47477e+04 -1.53056e+04 -1.25291e+05 3.12092e+04 -9.40820e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 3.64853e+01 2.02156e-04 DD step 30814999 load imb.: force 18.2% Step Time Lambda 30815000 616300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07207e+03 1.22742e+04 2.67316e+01 6.60019e+01 -9.09901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44504e+04 -1.53065e+04 -1.25308e+05 3.06623e+04 -9.46457e+04 Temperature Pressure (bar) Constr. rmsd 2.93300e+02 9.23423e+01 1.93973e-04 DD step 30815499 load imb.: force 17.5% Step Time Lambda 30815500 616310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95013e+03 1.24724e+04 4.70136e+01 8.84007e+01 -9.08118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55743e+04 -1.52798e+04 -1.26108e+05 3.12923e+04 -9.48156e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 1.71402e+01 1.82683e-04 DD step 30815999 load imb.: force 19.7% Step Time Lambda 30816000 616320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13400e+03 1.22707e+04 2.37992e+01 5.77773e+01 -9.14815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44899e+04 -1.53546e+04 -1.25840e+05 3.16733e+04 -9.41665e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 -2.14362e+01 2.03958e-04 DD step 30816499 load imb.: force 18.6% Step Time Lambda 30816500 616330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16248e+03 1.21070e+04 1.81944e+01 4.80007e+01 -9.07437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47049e+04 -1.52745e+04 -1.25388e+05 3.14802e+04 -9.39073e+04 Temperature Pressure (bar) Constr. rmsd 3.01123e+02 -2.30627e+01 1.93139e-04 DD step 30816999 load imb.: force 16.8% Step Time Lambda 30817000 616340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34403e+03 1.24157e+04 1.98016e+01 7.19416e+01 -9.11296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52340e+04 -1.53712e+04 -1.25883e+05 3.16016e+04 -9.42818e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 -6.14068e+01 2.08062e-04 DD step 30817499 load imb.: force 18.3% Step Time Lambda 30817500 616350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06574e+03 1.23626e+04 4.66733e+01 4.69850e+01 -9.14466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47495e+04 -1.51666e+04 -1.25841e+05 3.16057e+04 -9.42349e+04 Temperature Pressure (bar) Constr. rmsd 3.02324e+02 -5.78722e+01 1.96779e-04 DD step 30817999 load imb.: force 19.7% Step Time Lambda 30818000 616360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92436e+03 1.21790e+04 3.52090e+01 7.66449e+01 -9.11036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48872e+04 -1.52170e+04 -1.25993e+05 3.17051e+04 -9.42875e+04 Temperature Pressure (bar) Constr. rmsd 3.03275e+02 -8.23919e+01 1.97268e-04 DD step 30818499 load imb.: force 19.5% Step Time Lambda 30818500 616370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98135e+03 1.23687e+04 3.27467e+01 5.55210e+01 -9.14860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44951e+04 -1.51839e+04 -1.25727e+05 3.16786e+04 -9.40481e+04 Temperature Pressure (bar) Constr. rmsd 3.03022e+02 -8.99972e+01 2.05848e-04 DD step 30818999 load imb.: force 17.7% Step Time Lambda 30819000 616380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90249e+03 1.20610e+04 2.88128e+01 7.08560e+01 -9.10059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48484e+04 -1.52737e+04 -1.26065e+05 3.14569e+04 -9.46079e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 1.12973e+02 1.92715e-04 DD step 30819499 load imb.: force 19.7% Step Time Lambda 30819500 616390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18487e+03 1.20453e+04 3.26203e+01 7.35642e+01 -9.14018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45367e+04 -1.52647e+04 -1.25867e+05 3.16213e+04 -9.42455e+04 Temperature Pressure (bar) Constr. rmsd 3.02473e+02 4.73398e+01 1.99376e-04 DD step 30819999 load imb.: force 16.6% Step Time Lambda 30820000 616400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10947e+03 1.22898e+04 2.43758e+01 7.64070e+01 -9.14275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48076e+04 -1.52182e+04 -1.25953e+05 3.17805e+04 -9.41728e+04 Temperature Pressure (bar) Constr. rmsd 3.03996e+02 5.92711e+01 2.03317e-04 DD step 30820499 load imb.: force 20.5% Step Time Lambda 30820500 616410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14672e+03 1.22305e+04 3.01659e+01 4.95853e+01 -9.11941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48685e+04 -1.53039e+04 -1.25909e+05 3.15474e+04 -9.43621e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 -2.35318e+01 1.96779e-04 DD step 30820999 load imb.: force 22.0% Step Time Lambda 30821000 616420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12434e+03 1.20932e+04 4.26223e+01 5.11845e+01 -9.09986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49922e+04 -1.54310e+04 -1.26110e+05 3.12722e+04 -9.48382e+04 Temperature Pressure (bar) Constr. rmsd 2.99133e+02 -8.41015e+01 1.91734e-04 DD step 30821499 load imb.: force 17.9% Step Time Lambda 30821500 616430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32003e+03 1.20794e+04 3.49541e+01 6.29256e+01 -9.16247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51200e+04 -1.54434e+04 -1.26691e+05 3.14373e+04 -9.52536e+04 Temperature Pressure (bar) Constr. rmsd 3.00713e+02 4.83556e+01 1.95549e-04 DD step 30821999 load imb.: force 18.7% Step Time Lambda 30822000 616440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89036e+03 1.22226e+04 2.48295e+01 8.86025e+01 -9.11779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44664e+04 -1.52250e+04 -1.25643e+05 3.12434e+04 -9.43995e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 2.10769e+01 1.84875e-04 DD step 30822499 load imb.: force 16.7% Step Time Lambda 30822500 616450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09505e+03 1.20484e+04 4.46659e+01 4.34527e+01 -9.11741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45943e+04 -1.52748e+04 -1.25812e+05 3.12318e+04 -9.45798e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 -1.46016e+01 2.05809e-04 DD step 30822999 load imb.: force 18.2% Step Time Lambda 30823000 616460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07627e+03 1.21727e+04 1.88901e+01 7.32316e+01 -9.14578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47888e+04 -1.52572e+04 -1.26163e+05 3.12716e+04 -9.48911e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 -1.02124e+01 1.93761e-04 DD step 30823499 load imb.: force 17.1% Step Time Lambda 30823500 616470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16799e+03 1.23135e+04 2.71798e+01 5.79780e+01 -9.04458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45553e+04 -1.53741e+04 -1.24809e+05 3.15803e+04 -9.32282e+04 Temperature Pressure (bar) Constr. rmsd 3.02081e+02 3.21090e+01 1.94006e-04 DD step 30823999 load imb.: force 19.5% Step Time Lambda 30824000 616480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13490e+03 1.24646e+04 3.85088e+01 6.84301e+01 -9.05043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51208e+04 -1.53254e+04 -1.25244e+05 3.12496e+04 -9.39944e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 -6.85937e+01 2.04460e-04 DD step 30824499 load imb.: force 16.6% Step Time Lambda 30824500 616490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07199e+03 1.22437e+04 4.49964e+01 5.61327e+01 -9.14994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44708e+04 -1.51963e+04 -1.25750e+05 3.15728e+04 -9.41769e+04 Temperature Pressure (bar) Constr. rmsd 3.02009e+02 5.09778e+01 2.05010e-04 DD step 30824999 load imb.: force 18.7% Step Time Lambda 30825000 616500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15506e+03 1.21622e+04 4.17543e+01 6.85041e+01 -9.15619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50279e+04 -1.52689e+04 -1.26431e+05 3.14004e+04 -9.50307e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 9.76995e+00 1.87811e-04 DD step 30825499 load imb.: force 18.6% Step Time Lambda 30825500 616510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04377e+03 1.23431e+04 4.76068e+01 5.33421e+01 -9.11372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53665e+04 -1.53390e+04 -1.26355e+05 3.16142e+04 -9.47407e+04 Temperature Pressure (bar) Constr. rmsd 3.02405e+02 7.54586e+01 1.97785e-04 DD step 30825999 load imb.: force 16.1% Step Time Lambda 30826000 616520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09961e+03 1.21545e+04 4.84665e+01 4.04723e+01 -9.12376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49135e+04 -1.51856e+04 -1.25994e+05 3.09242e+04 -9.50693e+04 Temperature Pressure (bar) Constr. rmsd 2.95805e+02 -2.60552e+01 1.99626e-04 DD step 30826499 load imb.: force 19.8% Step Time Lambda 30826500 616530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26332e+03 1.23451e+04 3.01732e+01 8.06200e+01 -9.11597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46893e+04 -1.53551e+04 -1.25485e+05 3.14078e+04 -9.40770e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -1.14417e+01 1.94783e-04 DD step 30826999 load imb.: force 19.6% Step Time Lambda 30827000 616540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05586e+03 1.21829e+04 1.76306e+01 7.36151e+01 -9.10281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49330e+04 -1.52940e+04 -1.25925e+05 3.12007e+04 -9.47243e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 -1.70375e+01 1.99327e-04 DD step 30827499 load imb.: force 20.0% Step Time Lambda 30827500 616550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16235e+03 1.21890e+04 1.30561e+01 6.07930e+01 -9.14603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46161e+04 -1.51978e+04 -1.25849e+05 3.18484e+04 -9.40005e+04 Temperature Pressure (bar) Constr. rmsd 3.04645e+02 -4.85698e+01 2.00038e-04 DD step 30827999 load imb.: force 17.8% Step Time Lambda 30828000 616560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17591e+03 1.23321e+04 5.27613e+01 6.52983e+01 -9.05665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54280e+04 -1.53706e+04 -1.25739e+05 3.12698e+04 -9.44693e+04 Temperature Pressure (bar) Constr. rmsd 2.99110e+02 1.27111e+01 1.97976e-04 DD step 30828499 load imb.: force 18.2% Step Time Lambda 30828500 616570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80773e+03 1.21527e+04 2.84809e+01 4.96326e+01 -9.12950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46020e+04 -1.50612e+04 -1.25920e+05 3.16994e+04 -9.42203e+04 Temperature Pressure (bar) Constr. rmsd 3.03220e+02 2.41183e+01 1.92383e-04 DD step 30828999 load imb.: force 22.2% Step Time Lambda 30829000 616580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15147e+03 1.20914e+04 1.88329e+01 7.28055e+01 -9.14424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44687e+04 -1.52715e+04 -1.25848e+05 3.13855e+04 -9.44626e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 5.15058e+01 2.04407e-04 DD step 30829499 load imb.: force 21.7% Step Time Lambda 30829500 616590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22361e+03 1.22742e+04 2.35321e+01 5.44948e+01 -9.13071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55744e+04 -1.53534e+04 -1.26659e+05 3.13274e+04 -9.53317e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 3.02158e+01 1.90788e-04 DD step 30829999 load imb.: force 20.8% Step Time Lambda 30830000 616600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10822e+03 1.22742e+04 2.53966e+01 8.85735e+01 -9.09020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43816e+04 -1.51308e+04 -1.24918e+05 3.16150e+04 -9.33029e+04 Temperature Pressure (bar) Constr. rmsd 3.02413e+02 1.12272e-01 2.04793e-04 DD step 30830499 load imb.: force 18.5% Step Time Lambda 30830500 616610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12044e+03 1.24033e+04 2.97412e+01 6.13269e+01 -9.07441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53747e+04 -1.53158e+04 -1.25820e+05 3.13797e+04 -9.44400e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 -5.73061e+01 1.93119e-04 DD step 30830999 load imb.: force 22.5% Step Time Lambda 30831000 616620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04844e+03 1.22973e+04 2.65133e+01 5.94653e+01 -9.17138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45241e+04 -1.53066e+04 -1.26113e+05 3.13280e+04 -9.47849e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 -2.40515e+01 1.90178e-04 DD step 30831499 load imb.: force 20.6% Step Time Lambda 30831500 616630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79283e+03 1.23644e+04 3.00851e+01 5.90245e+01 -9.07991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47432e+04 -1.52147e+04 -1.25511e+05 3.18215e+04 -9.36892e+04 Temperature Pressure (bar) Constr. rmsd 3.04388e+02 7.64436e+00 2.04772e-04 DD step 30831999 load imb.: force 20.2% Step Time Lambda 30832000 616640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04291e+03 1.23115e+04 2.58490e+01 5.39342e+01 -9.16623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48140e+04 -1.53394e+04 -1.26382e+05 3.12418e+04 -9.51398e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 -8.55829e+01 1.87488e-04 DD step 30832499 load imb.: force 18.5% Step Time Lambda 30832500 616650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15424e+03 1.23077e+04 3.80436e+01 6.80927e+01 -9.14407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50665e+04 -1.51917e+04 -1.26131e+05 3.16469e+04 -9.44838e+04 Temperature Pressure (bar) Constr. rmsd 3.02718e+02 4.91207e+01 1.93205e-04 DD step 30832999 load imb.: force 17.7% Step Time Lambda 30833000 616660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99765e+03 1.23252e+04 2.15294e+01 4.10221e+01 -9.10465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54449e+04 -1.53578e+04 -1.26464e+05 3.10541e+04 -9.54097e+04 Temperature Pressure (bar) Constr. rmsd 2.97048e+02 1.19448e+01 1.98963e-04 DD step 30833499 load imb.: force 23.2% Step Time Lambda 30833500 616670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92738e+03 1.23504e+04 2.20087e+01 7.46053e+01 -9.12015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55071e+04 -1.53170e+04 -1.26651e+05 3.14230e+04 -9.52282e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 9.03168e+01 1.86891e-04 DD step 30833999 load imb.: force 20.9% Step Time Lambda 30834000 616680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00451e+03 1.21562e+04 2.49023e+01 6.04873e+01 -9.11237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46526e+04 -1.51557e+04 -1.25686e+05 3.15160e+04 -9.41698e+04 Temperature Pressure (bar) Constr. rmsd 3.01466e+02 3.38632e+01 1.95553e-04 DD step 30834499 load imb.: force 18.1% Step Time Lambda 30834500 616690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08871e+03 1.21771e+04 2.94116e+01 7.41541e+01 -9.09997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45617e+04 -1.52056e+04 -1.25398e+05 3.16785e+04 -9.37193e+04 Temperature Pressure (bar) Constr. rmsd 3.03020e+02 1.19410e+01 1.97826e-04 DD step 30834999 load imb.: force 20.6% Step Time Lambda 30835000 616700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08649e+03 1.23213e+04 2.68458e+01 6.36720e+01 -9.04692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50547e+04 -1.54280e+04 -1.25454e+05 3.13198e+04 -9.41337e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 -3.34865e+01 1.87739e-04 DD step 30835499 load imb.: force 21.8% Step Time Lambda 30835500 616710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05752e+03 1.21768e+04 2.98748e+01 6.82647e+01 -9.13288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50322e+04 -1.50310e+04 -1.26060e+05 3.15529e+04 -9.45066e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 4.65564e+01 1.95497e-04 DD step 30835999 load imb.: force 20.5% Step Time Lambda 30836000 616720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01665e+03 1.21266e+04 3.64455e+01 4.61504e+01 -9.12967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43212e+04 -1.52546e+04 -1.25647e+05 3.15915e+04 -9.40551e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 8.85049e+00 2.03769e-04 DD step 30836499 load imb.: force 17.1% Step Time Lambda 30836500 616730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98036e+03 1.23444e+04 4.24454e+01 6.20857e+01 -9.10537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46929e+04 -1.51537e+04 -1.25471e+05 3.12295e+04 -9.42415e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 -3.35187e+01 1.90908e-04 DD step 30836999 load imb.: force 19.4% Step Time Lambda 30837000 616740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00121e+03 1.21727e+04 4.26082e+01 6.56298e+01 -9.10658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46287e+04 -1.52191e+04 -1.25631e+05 3.08562e+04 -9.47751e+04 Temperature Pressure (bar) Constr. rmsd 2.95155e+02 6.07142e+01 1.88339e-04 DD step 30837499 load imb.: force 17.4% Step Time Lambda 30837500 616750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23213e+03 1.23032e+04 2.12443e+01 6.00550e+01 -9.08902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47139e+04 -1.53346e+04 -1.25322e+05 3.11988e+04 -9.41232e+04 Temperature Pressure (bar) Constr. rmsd 2.98432e+02 -8.59933e+00 1.85900e-04 DD step 30837999 load imb.: force 18.1% Step Time Lambda 30838000 616760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95667e+03 1.19640e+04 3.25959e+01 6.90389e+01 -9.08215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48843e+04 -1.51570e+04 -1.25840e+05 3.13311e+04 -9.45092e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 1.52084e+01 2.05067e-04 DD step 30838499 load imb.: force 17.8% Step Time Lambda 30838500 616770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11603e+03 1.22163e+04 3.99208e+01 5.62542e+01 -9.07646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47009e+04 -1.53600e+04 -1.25397e+05 3.09147e+04 -9.44824e+04 Temperature Pressure (bar) Constr. rmsd 2.95714e+02 -6.47558e+01 1.94746e-04 DD step 30838999 load imb.: force 19.6% Step Time Lambda 30839000 616780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12697e+03 1.25139e+04 2.32346e+01 7.42216e+01 -9.06838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52146e+04 -1.54701e+04 -1.25630e+05 3.13677e+04 -9.42625e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 3.14133e+01 2.00903e-04 DD step 30839499 load imb.: force 17.4% Step Time Lambda 30839500 616790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98724e+03 1.21403e+04 4.47042e+01 5.64546e+01 -9.13229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42601e+04 -1.52330e+04 -1.25587e+05 3.11593e+04 -9.44280e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 -6.85887e+01 1.96010e-04 DD step 30839999 load imb.: force 18.4% Step Time Lambda 30840000 616800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99335e+03 1.22156e+04 2.50555e+01 4.97767e+01 -9.13678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43618e+04 -1.52190e+04 -1.25665e+05 3.11256e+04 -9.45393e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 -2.71311e+01 1.96644e-04 DD step 30840499 load imb.: force 19.0% Step Time Lambda 30840500 616810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98785e+03 1.22087e+04 2.67808e+01 6.44915e+01 -9.10143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48756e+04 -1.52064e+04 -1.25809e+05 3.11744e+04 -9.46341e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 3.36610e+01 1.98585e-04 DD step 30840999 load imb.: force 17.8% Step Time Lambda 30841000 616820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14181e+03 1.21907e+04 2.28007e+01 5.32426e+01 -9.13187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43854e+04 -1.52652e+04 -1.25561e+05 3.15512e+04 -9.40095e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 -3.37727e+01 1.86595e-04 DD step 30841499 load imb.: force 18.0% Step Time Lambda 30841500 616830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11529e+03 1.21993e+04 1.97848e+01 8.93542e+01 -9.15881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41602e+04 -1.52436e+04 -1.25568e+05 3.16678e+04 -9.39004e+04 Temperature Pressure (bar) Constr. rmsd 3.02918e+02 1.00917e+01 2.03094e-04 DD step 30841999 load imb.: force 19.5% Step Time Lambda 30842000 616840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21162e+03 1.23238e+04 1.57512e+01 8.49118e+01 -9.15755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52140e+04 -1.53893e+04 -1.26543e+05 3.15813e+04 -9.49615e+04 Temperature Pressure (bar) Constr. rmsd 3.02090e+02 1.10640e+02 1.90846e-04 DD step 30842499 load imb.: force 21.8% Step Time Lambda 30842500 616850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19599e+03 1.23522e+04 3.59508e+01 7.34337e+01 -9.11432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46788e+04 -1.53345e+04 -1.25499e+05 3.14708e+04 -9.40282e+04 Temperature Pressure (bar) Constr. rmsd 3.01033e+02 9.30291e+01 2.02420e-04 DD step 30842999 load imb.: force 16.7% Step Time Lambda 30843000 616860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32962e+03 1.22980e+04 2.99273e+01 5.33391e+01 -9.12232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46390e+04 -1.53918e+04 -1.25543e+05 3.11657e+04 -9.43775e+04 Temperature Pressure (bar) Constr. rmsd 2.98115e+02 -3.83893e+01 1.93834e-04 DD step 30843499 load imb.: force 18.4% Step Time Lambda 30843500 616870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00011e+03 1.22609e+04 1.46813e+01 4.41251e+01 -9.14952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51344e+04 -1.52161e+04 -1.26526e+05 3.16281e+04 -9.48979e+04 Temperature Pressure (bar) Constr. rmsd 3.02538e+02 2.90744e+01 1.97829e-04 DD step 30843999 load imb.: force 19.1% Step Time Lambda 30844000 616880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03268e+03 1.21521e+04 1.56353e+01 4.60106e+01 -9.15061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45669e+04 -1.52442e+04 -1.26071e+05 3.18585e+04 -9.42122e+04 Temperature Pressure (bar) Constr. rmsd 3.04742e+02 -1.54875e+01 1.88233e-04 DD step 30844499 load imb.: force 19.4% Step Time Lambda 30844500 616890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08841e+03 1.22769e+04 3.60436e+01 5.09739e+01 -9.18275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48130e+04 -1.51760e+04 -1.26364e+05 3.14351e+04 -9.49289e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 4.81361e+01 1.94675e-04 DD step 30844999 load imb.: force 18.0% Step Time Lambda 30845000 616900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02896e+03 1.23125e+04 2.62941e+01 6.33814e+01 -9.11250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49873e+04 -1.51828e+04 -1.25864e+05 3.15245e+04 -9.43396e+04 Temperature Pressure (bar) Constr. rmsd 3.01547e+02 -7.74046e+00 1.91426e-04 DD step 30845499 load imb.: force 19.6% Step Time Lambda 30845500 616910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87951e+03 1.20152e+04 2.66540e+01 6.37875e+01 -9.07624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45708e+04 -1.51979e+04 -1.25546e+05 3.17882e+04 -9.37577e+04 Temperature Pressure (bar) Constr. rmsd 3.04070e+02 5.94218e+01 1.98517e-04 DD step 30845999 load imb.: force 21.6% Step Time Lambda 30846000 616920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00979e+03 1.23393e+04 3.48044e+01 7.12074e+01 -9.09400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49468e+04 -1.52581e+04 -1.25690e+05 3.16290e+04 -9.40608e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 -5.71060e+01 2.07361e-04 DD step 30846499 load imb.: force 19.9% Step Time Lambda 30846500 616930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04244e+03 1.22680e+04 2.08523e+01 7.69737e+01 -9.10197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51649e+04 -1.51379e+04 -1.25914e+05 3.13667e+04 -9.45476e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 3.10304e+01 1.90058e-04 DD step 30846999 load imb.: force 19.5% Step Time Lambda 30847000 616940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24180e+03 1.20356e+04 3.68900e+01 7.53511e+01 -9.13010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47167e+04 -1.51915e+04 -1.25819e+05 3.09202e+04 -9.48992e+04 Temperature Pressure (bar) Constr. rmsd 2.95767e+02 -1.24985e+02 2.00016e-04 DD step 30847499 load imb.: force 20.7% Step Time Lambda 30847500 616950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20849e+03 1.24119e+04 3.14423e+01 4.32671e+01 -9.15050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54911e+04 -1.53696e+04 -1.26671e+05 3.12805e+04 -9.53901e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 8.54878e+01 1.91401e-04 DD step 30847999 load imb.: force 20.2% Step Time Lambda 30848000 616960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14975e+03 1.23197e+04 2.49104e+01 7.63548e+01 -9.18584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43108e+04 -1.52137e+04 -1.25812e+05 3.11867e+04 -9.46254e+04 Temperature Pressure (bar) Constr. rmsd 2.98316e+02 -2.03387e+00 2.01244e-04 DD step 30848499 load imb.: force 17.9% Step Time Lambda 30848500 616970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97745e+03 1.22346e+04 3.39055e+01 6.54422e+01 -9.12139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48705e+04 -1.51078e+04 -1.25881e+05 3.15148e+04 -9.43660e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 -8.10306e+00 1.92297e-04 DD step 30848999 load imb.: force 19.0% Step Time Lambda 30849000 616980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05614e+03 1.21591e+04 3.00107e+01 5.35901e+01 -9.13324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44579e+04 -1.51195e+04 -1.25611e+05 3.12716e+04 -9.43393e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 -8.34577e+01 1.94366e-04 DD step 30849499 load imb.: force 21.0% Step Time Lambda 30849500 616990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08182e+03 1.23531e+04 3.95409e+01 6.78427e+01 -9.10417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45534e+04 -1.53656e+04 -1.25418e+05 3.12292e+04 -9.41892e+04 Temperature Pressure (bar) Constr. rmsd 2.98723e+02 8.85485e+00 2.09735e-04 DD step 30849999 load imb.: force 18.6% Step Time Lambda 30850000 617000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12669e+03 1.22218e+04 3.20289e+01 9.17202e+01 -9.05014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52869e+04 -1.51672e+04 -1.25483e+05 3.10171e+04 -9.44663e+04 Temperature Pressure (bar) Constr. rmsd 2.96693e+02 1.28594e+01 1.98873e-04 DD step 30850499 load imb.: force 21.3% Step Time Lambda 30850500 617010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96730e+03 1.22407e+04 2.36761e+01 5.39703e+01 -9.15345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48675e+04 -1.53564e+04 -1.26473e+05 3.12142e+04 -9.52586e+04 Temperature Pressure (bar) Constr. rmsd 2.98579e+02 7.15196e+01 1.97472e-04 DD step 30850999 load imb.: force 18.0% Step Time Lambda 30851000 617020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14726e+03 1.21857e+04 5.23412e+01 5.32986e+01 -9.13908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46420e+04 -1.51539e+04 -1.25748e+05 3.10863e+04 -9.46618e+04 Temperature Pressure (bar) Constr. rmsd 2.97356e+02 -2.57829e+01 1.95309e-04 DD step 30851499 load imb.: force 22.5% Step Time Lambda 30851500 617030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05549e+03 1.23933e+04 4.13018e+01 6.54084e+01 -9.16693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47316e+04 -1.53870e+04 -1.26232e+05 3.13637e+04 -9.48687e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 2.48868e+01 2.01300e-04 DD step 30851999 load imb.: force 18.1% Step Time Lambda 30852000 617040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28416e+03 1.23008e+04 3.53626e+01 6.87630e+01 -9.12705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49880e+04 -1.54151e+04 -1.25985e+05 3.11956e+04 -9.47890e+04 Temperature Pressure (bar) Constr. rmsd 2.98401e+02 -9.57347e+01 1.92072e-04 DD step 30852499 load imb.: force 19.0% Step Time Lambda 30852500 617050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33255e+03 1.22594e+04 2.54096e+01 6.22086e+01 -9.16123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53450e+04 -1.53488e+04 -1.26626e+05 3.20593e+04 -9.45672e+04 Temperature Pressure (bar) Constr. rmsd 3.06663e+02 1.52380e+02 2.02630e-04 DD step 30852999 load imb.: force 18.5% Step Time Lambda 30853000 617060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04895e+03 1.21909e+04 3.96837e+01 6.34264e+01 -9.10760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49309e+04 -1.52925e+04 -1.25956e+05 3.10386e+04 -9.49179e+04 Temperature Pressure (bar) Constr. rmsd 2.96899e+02 -8.75137e+01 1.88960e-04 DD step 30853499 load imb.: force 20.0% Step Time Lambda 30853500 617070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06473e+03 1.23929e+04 2.89517e+01 5.06959e+01 -9.12686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.54461e+04 -1.25813e+05 3.11389e+04 -9.46741e+04 Temperature Pressure (bar) Constr. rmsd 2.97859e+02 -4.80544e+01 1.89990e-04 DD step 30853999 load imb.: force 20.8% Step Time Lambda 30854000 617080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07752e+03 1.20543e+04 2.93303e+01 7.33766e+01 -9.13344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47643e+04 -1.52104e+04 -1.26075e+05 3.10384e+04 -9.50362e+04 Temperature Pressure (bar) Constr. rmsd 2.96898e+02 -4.86164e+01 1.94515e-04 DD step 30854499 load imb.: force 17.8% Step Time Lambda 30854500 617090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98607e+03 1.23153e+04 2.56783e+01 6.87946e+01 -9.14095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46825e+04 -1.52802e+04 -1.25976e+05 3.16332e+04 -9.43431e+04 Temperature Pressure (bar) Constr. rmsd 3.02587e+02 -7.53511e+01 1.87032e-04 DD step 30854999 load imb.: force 19.8% Step Time Lambda 30855000 617100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04769e+03 1.22388e+04 5.12455e+01 5.25329e+01 -9.14230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48308e+04 -1.51162e+04 -1.25980e+05 3.13893e+04 -9.45904e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 1.32589e+02 1.93252e-04 DD step 30855499 load imb.: force 19.4% Step Time Lambda 30855500 617110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14400e+03 1.22823e+04 3.85963e+01 7.83247e+01 -9.12174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50769e+04 -1.52543e+04 -1.26005e+05 3.11927e+04 -9.48127e+04 Temperature Pressure (bar) Constr. rmsd 2.98374e+02 3.76472e+01 1.93305e-04 DD step 30855999 load imb.: force 17.4% Step Time Lambda 30856000 617120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22898e+03 1.24199e+04 2.83845e+01 6.05194e+01 -9.11922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51377e+04 -1.53207e+04 -1.25913e+05 3.15226e+04 -9.43903e+04 Temperature Pressure (bar) Constr. rmsd 3.01529e+02 -9.09537e+01 1.86543e-04 DD step 30856499 load imb.: force 19.7% Step Time Lambda 30856500 617130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21935e+03 1.23864e+04 2.33395e+01 6.18533e+01 -9.14249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52098e+04 -1.54757e+04 -1.26419e+05 3.13971e+04 -9.50223e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 6.49325e+01 1.98298e-04 DD step 30856999 load imb.: force 20.4% Step Time Lambda 30857000 617140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05803e+03 1.24257e+04 3.65139e+01 7.76613e+01 -9.12873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56541e+04 -1.53579e+04 -1.26701e+05 3.12134e+04 -9.54878e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 1.13157e+02 1.99602e-04 DD step 30857499 load imb.: force 18.4% Step Time Lambda 30857500 617150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13371e+03 1.22708e+04 2.88368e+01 4.95249e+01 -9.15302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45081e+04 -1.52127e+04 -1.25768e+05 3.13770e+04 -9.43911e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 -1.39223e+02 1.93849e-04 DD step 30857999 load imb.: force 21.9% Step Time Lambda 30858000 617160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08643e+03 1.27053e+04 3.52494e+01 7.32062e+01 -9.13306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57204e+04 -1.54507e+04 -1.26602e+05 3.09015e+04 -9.57001e+04 Temperature Pressure (bar) Constr. rmsd 2.95588e+02 -2.62472e+01 1.84389e-04 DD step 30858499 load imb.: force 18.5% Step Time Lambda 30858500 617170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08006e+03 1.25219e+04 2.46139e+01 8.28136e+01 -9.09916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51491e+04 -1.53402e+04 -1.25772e+05 3.13299e+04 -9.44417e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 -4.88545e+01 1.97202e-04 DD step 30858999 load imb.: force 17.2% Step Time Lambda 30859000 617180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23503e+03 1.22239e+04 3.53701e+01 5.48504e+01 -9.11758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43777e+04 -1.51789e+04 -1.25183e+05 3.14216e+04 -9.37616e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 1.43710e+01 1.96956e-04 DD step 30859499 load imb.: force 19.7% Step Time Lambda 30859500 617190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17323e+03 1.21604e+04 4.71684e+01 5.70371e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48371e+04 -1.52379e+04 -1.25651e+05 3.18632e+04 -9.37879e+04 Temperature Pressure (bar) Constr. rmsd 3.04787e+02 -9.44144e+01 2.00007e-04 DD step 30859999 load imb.: force 23.0% Step Time Lambda 30860000 617200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12476e+03 1.23374e+04 3.58692e+01 4.92615e+01 -9.13988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48168e+04 -1.53877e+04 -1.26056e+05 3.15666e+04 -9.44895e+04 Temperature Pressure (bar) Constr. rmsd 3.01950e+02 -1.30491e+01 1.94344e-04 DD step 30860499 load imb.: force 18.2% Step Time Lambda 30860500 617210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94691e+03 1.22434e+04 2.44702e+01 5.07314e+01 -9.15819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48209e+04 -1.52558e+04 -1.26393e+05 3.14440e+04 -9.49492e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 -4.63493e+00 1.87816e-04 DD step 30860999 load imb.: force 21.6% Step Time Lambda 30861000 617220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99049e+03 1.20769e+04 3.48692e+01 4.61400e+01 -9.06407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43516e+04 -1.51085e+04 -1.24952e+05 3.13387e+04 -9.36137e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 1.00607e+01 2.04031e-04 DD step 30861499 load imb.: force 17.4% Step Time Lambda 30861500 617230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85751e+03 1.22155e+04 2.51829e+01 8.59438e+01 -9.04304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45100e+04 -1.51898e+04 -1.24946e+05 3.16977e+04 -9.32482e+04 Temperature Pressure (bar) Constr. rmsd 3.03204e+02 1.07254e+02 1.92184e-04 DD step 30861999 load imb.: force 17.5% Step Time Lambda 30862000 617240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97340e+03 1.24765e+04 2.14984e+01 4.86984e+01 -9.11282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50262e+04 -1.53831e+04 -1.26017e+05 3.23244e+04 -9.36930e+04 Temperature Pressure (bar) Constr. rmsd 3.09198e+02 -4.97871e+00 2.13667e-04 DD step 30862499 load imb.: force 20.5% Step Time Lambda 30862500 617250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90429e+03 1.21281e+04 2.34735e+01 7.37201e+01 -9.10076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49511e+04 -1.51167e+04 -1.25946e+05 3.12831e+04 -9.46628e+04 Temperature Pressure (bar) Constr. rmsd 2.99238e+02 5.14632e+00 1.84861e-04 DD step 30862999 load imb.: force 20.0% Step Time Lambda 30863000 617260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13543e+03 1.21888e+04 2.64893e+01 5.10362e+01 -9.08934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50291e+04 -1.52826e+04 -1.25803e+05 3.12164e+04 -9.45870e+04 Temperature Pressure (bar) Constr. rmsd 2.98600e+02 2.80377e+01 1.95913e-04 DD step 30863499 load imb.: force 19.9% Step Time Lambda 30863500 617270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02769e+03 1.24267e+04 2.73096e+01 4.90333e+01 -9.07852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47897e+04 -1.51751e+04 -1.25219e+05 3.12311e+04 -9.39881e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -1.56278e+01 1.95221e-04 DD step 30863999 load imb.: force 18.0% Step Time Lambda 30864000 617280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27039e+03 1.22859e+04 2.63500e+01 6.26749e+01 -9.09646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52343e+04 -1.53242e+04 -1.25878e+05 3.12292e+04 -9.46486e+04 Temperature Pressure (bar) Constr. rmsd 2.98722e+02 5.77824e+01 2.06229e-04 DD step 30864499 load imb.: force 18.3% Step Time Lambda 30864500 617290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93164e+03 1.23619e+04 2.64827e+01 6.38774e+01 -9.09345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48599e+04 -1.51919e+04 -1.25602e+05 3.17613e+04 -9.38410e+04 Temperature Pressure (bar) Constr. rmsd 3.03813e+02 2.52466e+01 1.92396e-04 DD step 30864999 load imb.: force 21.3% Step Time Lambda 30865000 617300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17153e+03 1.23074e+04 3.92554e+01 7.07986e+01 -9.14020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49042e+04 -1.53282e+04 -1.26045e+05 3.15308e+04 -9.45146e+04 Temperature Pressure (bar) Constr. rmsd 3.01608e+02 -8.36567e+00 2.02301e-04 DD step 30865499 load imb.: force 22.6% Step Time Lambda 30865500 617310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21347e+03 1.23034e+04 2.47640e+01 8.86926e+01 -9.11565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50736e+04 -1.52756e+04 -1.25875e+05 3.14609e+04 -9.44144e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 -1.93666e+01 2.01076e-04 DD step 30865999 load imb.: force 19.9% Step Time Lambda 30866000 617320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04670e+03 1.22842e+04 2.60668e+01 5.93816e+01 -9.11256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48656e+04 -1.53284e+04 -1.25903e+05 3.11920e+04 -9.47113e+04 Temperature Pressure (bar) Constr. rmsd 2.98367e+02 -2.62049e+00 1.94601e-04 DD step 30866499 load imb.: force 21.9% Step Time Lambda 30866500 617330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13165e+03 1.21059e+04 2.92022e+01 7.11107e+01 -9.10741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44633e+04 -1.52744e+04 -1.25474e+05 3.14950e+04 -9.39789e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 -3.10056e+01 2.01882e-04 DD step 30866999 load imb.: force 22.0% Step Time Lambda 30867000 617340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04365e+03 1.22693e+04 3.23185e+01 6.11970e+01 -9.08119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50788e+04 -1.52660e+04 -1.25750e+05 3.06240e+04 -9.51263e+04 Temperature Pressure (bar) Constr. rmsd 2.92933e+02 6.09979e+01 1.89947e-04 DD step 30867499 load imb.: force 25.6% Step Time Lambda 30867500 617350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92224e+03 1.23166e+04 4.15004e+01 6.83467e+01 -9.12084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59460e+04 -1.53150e+04 -1.27121e+05 3.13193e+04 -9.58014e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 4.24939e+01 1.98208e-04 DD step 30867999 load imb.: force 17.7% Step Time Lambda 30868000 617360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08732e+03 1.23765e+04 3.22269e+01 7.80000e+01 -9.14242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52206e+04 -1.53344e+04 -1.26405e+05 3.10247e+04 -9.53805e+04 Temperature Pressure (bar) Constr. rmsd 2.96766e+02 -2.73670e+01 2.00304e-04 DD step 30868499 load imb.: force 18.6% Step Time Lambda 30868500 617370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03529e+03 1.23222e+04 3.97672e+01 6.26200e+01 -9.10267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52821e+04 -1.53048e+04 -1.26154e+05 3.07360e+04 -9.54177e+04 Temperature Pressure (bar) Constr. rmsd 2.94005e+02 9.35326e+01 1.93514e-04 DD step 30868999 load imb.: force 20.0% Step Time Lambda 30869000 617380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94566e+03 1.22892e+04 3.26294e+01 6.26457e+01 -9.11307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45598e+04 -1.52078e+04 -1.25568e+05 3.17172e+04 -9.38510e+04 Temperature Pressure (bar) Constr. rmsd 3.03391e+02 -5.29919e+01 2.06789e-04 DD step 30869499 load imb.: force 21.1% Step Time Lambda 30869500 617390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24126e+03 1.22076e+04 2.65885e+01 8.18215e+01 -9.13732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48686e+04 -1.54238e+04 -1.26108e+05 3.14321e+04 -9.46761e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 4.21549e+01 1.95230e-04 DD step 30869999 load imb.: force 22.0% Step Time Lambda 30870000 617400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03439e+03 1.23263e+04 3.48267e+01 6.16384e+01 -9.08533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45770e+04 -1.52223e+04 -1.25195e+05 3.14398e+04 -9.37556e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 8.63677e+01 2.04766e-04 DD step 30870499 load imb.: force 19.2% Step Time Lambda 30870500 617410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93594e+03 1.24661e+04 2.74417e+01 4.81236e+01 -9.05269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52243e+04 -1.53339e+04 -1.25607e+05 3.17573e+04 -9.38502e+04 Temperature Pressure (bar) Constr. rmsd 3.03774e+02 1.02655e+02 1.98441e-04 DD step 30870999 load imb.: force 19.3% Step Time Lambda 30871000 617420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97980e+03 1.23425e+04 2.76180e+01 6.50687e+01 -9.13159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44636e+04 -1.51406e+04 -1.25505e+05 3.08400e+04 -9.46651e+04 Temperature Pressure (bar) Constr. rmsd 2.95000e+02 1.15650e+02 1.92151e-04 DD step 30871499 load imb.: force 18.8% Step Time Lambda 30871500 617430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00805e+03 1.23600e+04 2.35591e+01 7.14522e+01 -9.10142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49581e+04 -1.52659e+04 -1.25775e+05 3.13395e+04 -9.44356e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 -6.66242e+01 1.85329e-04 DD step 30871999 load imb.: force 16.8% Step Time Lambda 30872000 617440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11615e+03 1.21821e+04 3.34138e+01 5.18521e+01 -9.14078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51970e+04 -1.53175e+04 -1.26539e+05 3.11337e+04 -9.54051e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 -6.94222e+00 1.93370e-04 DD step 30872499 load imb.: force 20.6% Step Time Lambda 30872500 617450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04349e+03 1.21507e+04 3.17225e+01 4.65736e+01 -9.15366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49548e+04 -1.51964e+04 -1.26415e+05 3.14628e+04 -9.49524e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 5.32435e+01 2.05134e-04 DD step 30872999 load imb.: force 16.7% Step Time Lambda 30873000 617460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86864e+03 1.23739e+04 2.12750e+01 5.73361e+01 -9.16244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45029e+04 -1.52294e+04 -1.26035e+05 3.13409e+04 -9.46946e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 1.16651e+01 1.91075e-04 DD step 30873499 load imb.: force 18.4% Step Time Lambda 30873500 617470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22354e+03 1.21604e+04 1.90069e+01 7.34084e+01 -9.21477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44149e+04 -1.53545e+04 -1.26441e+05 3.12662e+04 -9.51745e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 -6.25868e+01 1.99585e-04 DD step 30873999 load imb.: force 17.0% Step Time Lambda 30874000 617480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13362e+03 1.22957e+04 3.50845e+01 4.94533e+01 -9.10680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51273e+04 -1.54008e+04 -1.26082e+05 3.10505e+04 -9.50318e+04 Temperature Pressure (bar) Constr. rmsd 2.97013e+02 1.37565e+02 2.01042e-04 DD step 30874499 load imb.: force 18.0% Step Time Lambda 30874500 617490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02989e+03 1.25149e+04 3.00085e+01 6.97635e+01 -9.13609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49631e+04 -1.54875e+04 -1.26167e+05 3.15738e+04 -9.45932e+04 Temperature Pressure (bar) Constr. rmsd 3.02019e+02 -1.15045e+01 2.06045e-04 DD step 30874999 load imb.: force 18.8% Step Time Lambda 30875000 617500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99948e+03 1.22395e+04 2.25097e+01 5.55297e+01 -9.08127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47461e+04 -1.53605e+04 -1.25602e+05 3.17648e+04 -9.38375e+04 Temperature Pressure (bar) Constr. rmsd 3.03846e+02 -1.13025e+02 2.00891e-04 DD step 30875499 load imb.: force 18.0% Step Time Lambda 30875500 617510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11702e+03 1.23458e+04 3.39418e+01 7.17776e+01 -9.11893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50339e+04 -1.53479e+04 -1.26003e+05 3.12925e+04 -9.47101e+04 Temperature Pressure (bar) Constr. rmsd 2.99328e+02 -5.58615e+01 1.96895e-04 DD step 30875999 load imb.: force 16.4% Step Time Lambda 30876000 617520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12353e+03 1.21542e+04 3.44446e+01 5.38957e+01 -9.13092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47137e+04 -1.51959e+04 -1.25853e+05 3.14349e+04 -9.44178e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 3.49865e+01 1.98145e-04 DD step 30876499 load imb.: force 20.3% Step Time Lambda 30876500 617530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03017e+03 1.22563e+04 2.84536e+01 5.82479e+01 -9.12557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52500e+04 -1.53749e+04 -1.26507e+05 3.13848e+04 -9.51226e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 1.17059e+02 1.85654e-04 DD step 30876999 load imb.: force 19.8% Step Time Lambda 30877000 617540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11927e+03 1.22094e+04 3.13901e+01 5.74128e+01 -9.16428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43226e+04 -1.52433e+04 -1.25791e+05 3.16815e+04 -9.41097e+04 Temperature Pressure (bar) Constr. rmsd 3.03049e+02 -3.90751e+01 2.01653e-04 DD step 30877499 load imb.: force 19.0% Step Time Lambda 30877500 617550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00778e+03 1.22828e+04 3.31842e+01 3.80938e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50258e+04 -1.52271e+04 -1.25905e+05 3.16743e+04 -9.42305e+04 Temperature Pressure (bar) Constr. rmsd 3.02981e+02 2.97900e+01 1.97464e-04 DD step 30877999 load imb.: force 17.9% Step Time Lambda 30878000 617560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11580e+03 1.23580e+04 3.78442e+01 8.47899e+01 -9.18451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48209e+04 -1.52647e+04 -1.26334e+05 3.13706e+04 -9.49637e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 3.41354e+01 1.96617e-04 DD step 30878499 load imb.: force 17.3% Step Time Lambda 30878500 617570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98104e+03 1.23470e+04 4.10459e+01 4.27701e+01 -9.12831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47187e+04 -1.52675e+04 -1.25857e+05 3.13242e+04 -9.45332e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 -6.72419e+01 1.95014e-04 DD step 30878999 load imb.: force 19.9% Step Time Lambda 30879000 617580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85564e+03 1.20951e+04 3.44547e+01 4.63374e+01 -9.09338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45172e+04 -1.51218e+04 -1.25541e+05 3.12902e+04 -9.42510e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 -1.30134e+01 1.88198e-04 DD step 30879499 load imb.: force 24.0% Step Time Lambda 30879500 617590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23472e+03 1.22955e+04 2.99908e+01 6.63534e+01 -9.15171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50545e+04 -1.54235e+04 -1.26368e+05 3.18595e+04 -9.45090e+04 Temperature Pressure (bar) Constr. rmsd 3.04751e+02 -5.62340e+01 2.00804e-04 DD step 30879999 load imb.: force 18.3% Step Time Lambda 30880000 617600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12020e+03 1.21230e+04 3.10367e+01 3.81670e+01 -9.03964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49195e+04 -1.52656e+04 -1.25269e+05 3.15803e+04 -9.36887e+04 Temperature Pressure (bar) Constr. rmsd 3.02081e+02 -1.79804e+01 2.01652e-04 DD step 30880499 load imb.: force 18.3% Step Time Lambda 30880500 617610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94818e+03 1.23787e+04 3.00050e+01 6.25611e+01 -9.10292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53030e+04 -1.53374e+04 -1.26250e+05 3.13700e+04 -9.48801e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 4.11982e+01 1.88507e-04 DD step 30880999 load imb.: force 20.3% Step Time Lambda 30881000 617620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05908e+03 1.21368e+04 2.99317e+01 5.70512e+01 -9.05466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51390e+04 -1.51118e+04 -1.25515e+05 3.15973e+04 -9.39174e+04 Temperature Pressure (bar) Constr. rmsd 3.02243e+02 7.37063e+01 1.99058e-04 DD step 30881499 load imb.: force 18.0% Step Time Lambda 30881500 617630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00729e+03 1.24549e+04 2.67625e+01 6.27169e+01 -9.11895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49812e+04 -1.53617e+04 -1.25981e+05 3.13487e+04 -9.46320e+04 Temperature Pressure (bar) Constr. rmsd 2.99866e+02 5.79092e+00 1.91534e-04 DD step 30881999 load imb.: force 15.6% Step Time Lambda 30882000 617640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07822e+03 1.22824e+04 3.26784e+01 5.96919e+01 -9.10289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47829e+04 -1.52851e+04 -1.25644e+05 3.16588e+04 -9.39850e+04 Temperature Pressure (bar) Constr. rmsd 3.02832e+02 1.22824e+02 1.97163e-04 DD step 30882499 load imb.: force 17.9% Step Time Lambda 30882500 617650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10887e+03 1.22806e+04 1.85471e+01 8.70625e+01 -9.09290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44033e+04 -1.52168e+04 -1.25054e+05 3.16004e+04 -9.34536e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 4.71670e+01 1.98745e-04 DD step 30882999 load imb.: force 18.9% Step Time Lambda 30883000 617660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99842e+03 1.22133e+04 4.04326e+01 6.59120e+01 -9.06451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47570e+04 -1.51993e+04 -1.25283e+05 3.09200e+04 -9.43633e+04 Temperature Pressure (bar) Constr. rmsd 2.95765e+02 -8.98811e+00 1.88807e-04 DD step 30883499 load imb.: force 21.2% Step Time Lambda 30883500 617670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05795e+03 1.22745e+04 4.19959e+01 5.87763e+01 -9.09818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49494e+04 -1.52387e+04 -1.25737e+05 3.09674e+04 -9.47692e+04 Temperature Pressure (bar) Constr. rmsd 2.96219e+02 2.46011e+01 1.91539e-04 DD step 30883999 load imb.: force 22.5% Step Time Lambda 30884000 617680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20575e+03 1.22452e+04 4.11455e+01 6.81377e+01 -9.16971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44833e+04 -1.52045e+04 -1.25825e+05 3.08055e+04 -9.50193e+04 Temperature Pressure (bar) Constr. rmsd 2.94669e+02 3.65729e+01 1.95126e-04 DD step 30884499 load imb.: force 17.9% Step Time Lambda 30884500 617690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19098e+03 1.23611e+04 4.88440e+01 6.17001e+01 -9.14566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51195e+04 -1.53873e+04 -1.26301e+05 3.18791e+04 -9.44217e+04 Temperature Pressure (bar) Constr. rmsd 3.04939e+02 -4.17235e+01 1.93959e-04 DD step 30884999 load imb.: force 16.8% Step Time Lambda 30885000 617700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16950e+03 1.22703e+04 3.01228e+01 3.74936e+01 -9.11134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49444e+04 -1.54190e+04 -1.25969e+05 3.14550e+04 -9.45143e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 -1.10527e+01 1.95899e-04 DD step 30885499 load imb.: force 17.6% Step Time Lambda 30885500 617710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13563e+03 1.21909e+04 5.77341e+01 7.64178e+01 -9.14087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44680e+04 -1.52964e+04 -1.25712e+05 3.14711e+04 -9.42413e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 -9.17489e+01 1.82226e-04 DD step 30885999 load imb.: force 19.8% Step Time Lambda 30886000 617720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99755e+03 1.22181e+04 2.18311e+01 5.47273e+01 -9.10836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48579e+04 -1.52160e+04 -1.25865e+05 3.11547e+04 -9.47106e+04 Temperature Pressure (bar) Constr. rmsd 2.98010e+02 -6.43625e+01 1.92202e-04 DD step 30886499 load imb.: force 18.6% Step Time Lambda 30886500 617730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99250e+03 1.21015e+04 3.51821e+01 6.07526e+01 -9.04538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46964e+04 -1.53042e+04 -1.25264e+05 3.12119e+04 -9.40525e+04 Temperature Pressure (bar) Constr. rmsd 2.98557e+02 -4.80548e+01 1.96557e-04 DD step 30886999 load imb.: force 19.7% Step Time Lambda 30887000 617740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04478e+03 1.23897e+04 1.90087e+01 6.52961e+01 -9.10596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47679e+04 -1.51729e+04 -1.25482e+05 3.03745e+04 -9.51070e+04 Temperature Pressure (bar) Constr. rmsd 2.90547e+02 4.15305e+01 1.85901e-04 DD step 30887499 load imb.: force 19.3% Step Time Lambda 30887500 617750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08502e+03 1.23078e+04 2.19442e+01 4.18889e+01 -9.13907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50844e+04 -1.52647e+04 -1.26283e+05 3.08490e+04 -9.54342e+04 Temperature Pressure (bar) Constr. rmsd 2.95086e+02 -5.51169e+01 2.00678e-04 DD step 30887999 load imb.: force 19.0% Step Time Lambda 30888000 617760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06539e+03 1.23882e+04 3.00854e+01 4.86357e+01 -9.03540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52914e+04 -1.53489e+04 -1.25462e+05 3.12367e+04 -9.42254e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 7.29864e+01 1.88165e-04 DD step 30888499 load imb.: force 17.8% Step Time Lambda 30888500 617770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24866e+03 1.23966e+04 2.12334e+01 6.31692e+01 -9.09337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55407e+04 -1.52925e+04 -1.26037e+05 3.12578e+04 -9.47794e+04 Temperature Pressure (bar) Constr. rmsd 2.98996e+02 1.14957e+02 1.98497e-04 DD step 30888999 load imb.: force 18.4% Step Time Lambda 30889000 617780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95992e+03 1.23596e+04 1.93059e+01 5.30267e+01 -9.13077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46267e+04 -1.53306e+04 -1.25873e+05 3.10954e+04 -9.47777e+04 Temperature Pressure (bar) Constr. rmsd 2.97442e+02 8.73165e+01 2.00052e-04 DD step 30889499 load imb.: force 17.4% Step Time Lambda 30889500 617790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94239e+03 1.19941e+04 2.40035e+01 4.77572e+01 -9.10046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45322e+04 -1.51633e+04 -1.25692e+05 3.14949e+04 -9.41970e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 -1.06096e+02 1.97150e-04 DD step 30889999 load imb.: force 19.9% Step Time Lambda 30890000 617800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03211e+03 1.22549e+04 2.46685e+01 6.55691e+01 -9.12812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50006e+04 -1.51881e+04 -1.26093e+05 3.09960e+04 -9.50966e+04 Temperature Pressure (bar) Constr. rmsd 2.96492e+02 -3.35725e-01 1.98145e-04 DD step 30890499 load imb.: force 18.5% Step Time Lambda 30890500 617810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90144e+03 1.20959e+04 1.54291e+01 5.89459e+01 -9.10015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45930e+04 -1.51203e+04 -1.25643e+05 3.11086e+04 -9.45344e+04 Temperature Pressure (bar) Constr. rmsd 2.97569e+02 -1.69488e+01 1.90901e-04 DD step 30890999 load imb.: force 22.3% Step Time Lambda 30891000 617820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08706e+03 1.21433e+04 2.64700e+01 6.90808e+01 -9.12993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40847e+04 -1.52439e+04 -1.25302e+05 3.16340e+04 -9.36680e+04 Temperature Pressure (bar) Constr. rmsd 3.02595e+02 8.79731e+01 1.91808e-04 DD step 30891499 load imb.: force 18.0% Step Time Lambda 30891500 617830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00766e+03 1.22500e+04 2.96674e+01 6.30115e+01 -9.11172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47156e+04 -1.51749e+04 -1.25657e+05 3.14267e+04 -9.42306e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 -3.18966e+01 1.97665e-04 DD step 30891999 load imb.: force 21.4% Step Time Lambda 30892000 617840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11892e+03 1.23328e+04 3.02653e+01 4.22239e+01 -9.11539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45087e+04 -1.53989e+04 -1.25537e+05 3.15470e+04 -9.39902e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 -6.01911e+01 1.96529e-04 DD step 30892499 load imb.: force 19.7% Step Time Lambda 30892500 617850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03591e+03 1.23369e+04 4.92450e+01 6.93270e+01 -9.07114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50362e+04 -1.54112e+04 -1.25667e+05 3.17530e+04 -9.39145e+04 Temperature Pressure (bar) Constr. rmsd 3.03733e+02 -3.97583e+01 2.00571e-04 DD step 30892999 load imb.: force 17.4% Step Time Lambda 30893000 617860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11416e+03 1.21049e+04 2.33274e+01 6.80968e+01 -9.13194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47364e+04 -1.52356e+04 -1.25981e+05 3.10603e+04 -9.49206e+04 Temperature Pressure (bar) Constr. rmsd 2.97107e+02 3.94231e-01 1.81331e-04 DD step 30893499 load imb.: force 17.3% Step Time Lambda 30893500 617870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15955e+03 1.22113e+04 2.77026e+01 8.21395e+01 -9.10910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48527e+04 -1.53954e+04 -1.25858e+05 3.14726e+04 -9.43858e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 -9.90115e+01 1.89653e-04 DD step 30893999 load imb.: force 19.0% Step Time Lambda 30894000 617880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00665e+03 1.24266e+04 2.06702e+01 5.30242e+01 -9.11052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48548e+04 -1.52771e+04 -1.25730e+05 3.12246e+04 -9.45055e+04 Temperature Pressure (bar) Constr. rmsd 2.98679e+02 -1.64964e+01 1.91958e-04 DD step 30894499 load imb.: force 21.1% Step Time Lambda 30894500 617890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08545e+03 1.22833e+04 1.16571e+01 7.47332e+01 -9.10008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45942e+04 -1.52992e+04 -1.25439e+05 3.17391e+04 -9.36999e+04 Temperature Pressure (bar) Constr. rmsd 3.03600e+02 -4.25044e+01 1.98522e-04 DD step 30894999 load imb.: force 19.5% Step Time Lambda 30895000 617900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02548e+03 1.20819e+04 1.99967e+01 6.44743e+01 -9.12211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46796e+04 -1.51555e+04 -1.25864e+05 3.17054e+04 -9.41590e+04 Temperature Pressure (bar) Constr. rmsd 3.03277e+02 1.15974e+02 2.00022e-04 DD step 30895499 load imb.: force 19.8% Step Time Lambda 30895500 617910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05034e+03 1.20847e+04 2.00008e+01 8.47279e+01 -9.10428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45208e+04 -1.51820e+04 -1.25506e+05 3.15549e+04 -9.39509e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 1.33391e+01 1.84562e-04 DD step 30895999 load imb.: force 21.2% Step Time Lambda 30896000 617920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00609e+03 1.23363e+04 2.66548e+01 5.20497e+01 -9.09222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48831e+04 -1.52809e+04 -1.25665e+05 3.13794e+04 -9.42858e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 -5.84443e+01 1.91089e-04 DD step 30896499 load imb.: force 18.9% Step Time Lambda 30896500 617930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12324e+03 1.22129e+04 2.49298e+01 5.95839e+01 -9.13992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43471e+04 -1.51886e+04 -1.25514e+05 3.09880e+04 -9.45262e+04 Temperature Pressure (bar) Constr. rmsd 2.96415e+02 6.53958e+01 1.82517e-04 DD step 30896999 load imb.: force 24.6% Step Time Lambda 30897000 617940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03721e+03 1.22939e+04 4.19263e+01 5.10977e+01 -9.11290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46877e+04 -1.51641e+04 -1.25557e+05 3.12287e+04 -9.43279e+04 Temperature Pressure (bar) Constr. rmsd 2.98718e+02 1.63532e+01 1.99048e-04 DD step 30897499 load imb.: force 19.1% Step Time Lambda 30897500 617950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38262e+03 1.23565e+04 1.96201e+01 4.33685e+01 -9.09372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47971e+04 -1.53916e+04 -1.25324e+05 3.12802e+04 -9.40436e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 -5.34583e+01 1.94187e-04 DD step 30897999 load imb.: force 21.2% Step Time Lambda 30898000 617960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21863e+03 1.23559e+04 2.37268e+01 7.38644e+01 -9.09194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52522e+04 -1.53131e+04 -1.25813e+05 3.14253e+04 -9.43873e+04 Temperature Pressure (bar) Constr. rmsd 3.00598e+02 -1.10360e+01 1.84240e-04 DD step 30898499 load imb.: force 20.0% Step Time Lambda 30898500 617970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07196e+03 1.21655e+04 1.69615e+01 4.67355e+01 -9.13506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47346e+04 -1.50556e+04 -1.25840e+05 3.14002e+04 -9.44395e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 6.33210e+01 1.91213e-04 DD step 30898999 load imb.: force 16.0% Step Time Lambda 30899000 617980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16237e+03 1.24121e+04 3.43828e+01 5.35017e+01 -9.09694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51224e+04 -1.54275e+04 -1.25857e+05 3.11028e+04 -9.47542e+04 Temperature Pressure (bar) Constr. rmsd 2.97513e+02 2.25613e+01 2.05853e-04 DD step 30899499 load imb.: force 17.4% Step Time Lambda 30899500 617990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09450e+03 1.23197e+04 3.98799e+01 4.91630e+01 -9.13244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49909e+04 -1.52158e+04 -1.26028e+05 3.13983e+04 -9.46295e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 -1.72961e+01 1.92851e-04 DD step 30899999 load imb.: force 18.9% Step Time Lambda 30900000 618000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02079e+03 1.21653e+04 2.31873e+01 6.57154e+01 -9.07764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46239e+04 -1.51730e+04 -1.25298e+05 3.12728e+04 -9.40254e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 -7.39801e+00 1.85785e-04 DD step 30900499 load imb.: force 20.2% Step Time Lambda 30900500 618010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02982e+03 1.23015e+04 3.61416e+01 9.32388e+01 -9.10543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43603e+04 -1.51626e+04 -1.25117e+05 3.14164e+04 -9.37001e+04 Temperature Pressure (bar) Constr. rmsd 3.00513e+02 -9.49485e+01 1.95972e-04 DD step 30900999 load imb.: force 21.6% Step Time Lambda 30901000 618020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06961e+03 1.24696e+04 2.70952e+01 5.92364e+01 -9.05067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52959e+04 -1.55058e+04 -1.25683e+05 3.14264e+04 -9.42565e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 5.94533e-02 1.96343e-04 DD step 30901499 load imb.: force 18.9% Step Time Lambda 30901500 618030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08662e+03 1.25225e+04 2.70765e+01 6.53664e+01 -9.07059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52004e+04 -1.53488e+04 -1.25554e+05 3.14754e+04 -9.40782e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 8.47057e+01 1.95328e-04 DD step 30901999 load imb.: force 16.4% Step Time Lambda 30902000 618040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16203e+03 1.21677e+04 3.85720e+01 6.18714e+01 -9.10799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45594e+04 -1.52088e+04 -1.25418e+05 3.15268e+04 -9.38911e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 1.14915e+02 2.03443e-04 DD step 30902499 load imb.: force 17.8% Step Time Lambda 30902500 618050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07314e+03 1.21439e+04 3.46915e+01 6.97147e+01 -9.14257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37713e+04 -1.51795e+04 -1.25055e+05 3.11868e+04 -9.38682e+04 Temperature Pressure (bar) Constr. rmsd 2.98317e+02 -8.74152e+01 2.03946e-04 DD step 30902999 load imb.: force 20.2% Step Time Lambda 30903000 618060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19363e+03 1.23170e+04 3.16732e+01 7.61336e+01 -9.09737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51418e+04 -1.53731e+04 -1.25870e+05 3.11975e+04 -9.46726e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 -4.99858e+01 1.92163e-04 DD step 30903499 load imb.: force 19.5% Step Time Lambda 30903500 618070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09199e+03 1.22922e+04 5.10458e+01 4.69930e+01 -9.14885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48167e+04 -1.52961e+04 -1.26119e+05 3.07380e+04 -9.53811e+04 Temperature Pressure (bar) Constr. rmsd 2.94024e+02 -6.09770e+01 1.85410e-04 DD step 30903999 load imb.: force 21.5% Step Time Lambda 30904000 618080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12975e+03 1.21467e+04 3.34185e+01 9.68397e+01 -9.12835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45248e+04 -1.53595e+04 -1.25761e+05 3.16543e+04 -9.41069e+04 Temperature Pressure (bar) Constr. rmsd 3.02789e+02 3.50776e+01 2.01329e-04 DD step 30904499 load imb.: force 18.2% Step Time Lambda 30904500 618090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89031e+03 1.24179e+04 4.11171e+01 7.33871e+01 -9.15803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43016e+04 -1.53165e+04 -1.25776e+05 3.18413e+04 -9.39342e+04 Temperature Pressure (bar) Constr. rmsd 3.04578e+02 -6.91533e+01 1.95625e-04 DD step 30904999 load imb.: force 19.0% Step Time Lambda 30905000 618100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02719e+03 1.24905e+04 2.60973e+01 7.38206e+01 -9.15983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48708e+04 -1.52991e+04 -1.26151e+05 3.14170e+04 -9.47336e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 -4.39717e+01 1.98137e-04 DD step 30905499 load imb.: force 17.4% Step Time Lambda 30905500 618110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15787e+03 1.23150e+04 2.53969e+01 5.76881e+01 -9.09400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48636e+04 -1.52855e+04 -1.25533e+05 3.17131e+04 -9.38200e+04 Temperature Pressure (bar) Constr. rmsd 3.03351e+02 3.17501e+00 1.94715e-04 DD step 30905999 load imb.: force 18.2% Step Time Lambda 30906000 618120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17065e+03 1.20170e+04 2.45928e+01 5.32801e+01 -9.17580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44299e+04 -1.52081e+04 -1.26130e+05 3.15464e+04 -9.45841e+04 Temperature Pressure (bar) Constr. rmsd 3.01756e+02 -1.98001e+01 1.95722e-04 DD step 30906499 load imb.: force 18.9% Step Time Lambda 30906500 618130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20124e+03 1.21368e+04 3.90044e+01 5.55138e+01 -9.10074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45877e+04 -1.52231e+04 -1.25386e+05 3.14314e+04 -9.39542e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 -4.38844e+00 2.03493e-04 DD step 30906999 load imb.: force 19.0% Step Time Lambda 30907000 618140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92769e+03 1.21936e+04 2.36438e+01 5.53803e+01 -9.09003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45375e+04 -1.52286e+04 -1.25466e+05 3.14067e+04 -9.40594e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 2.43662e+01 1.90769e-04 DD step 30907499 load imb.: force 19.2% Step Time Lambda 30907500 618150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96800e+03 1.21015e+04 3.44517e+01 6.67536e+01 -9.11860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46124e+04 -1.50945e+04 -1.25722e+05 3.16746e+04 -9.40476e+04 Temperature Pressure (bar) Constr. rmsd 3.02983e+02 -5.74309e+01 2.09260e-04 DD step 30907999 load imb.: force 19.4% Step Time Lambda 30908000 618160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03379e+03 1.19498e+04 2.59400e+01 6.55898e+01 -9.11239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44908e+04 -1.50766e+04 -1.25616e+05 3.16013e+04 -9.40148e+04 Temperature Pressure (bar) Constr. rmsd 3.02282e+02 1.81296e+01 1.99462e-04 DD step 30908499 load imb.: force 18.4% Step Time Lambda 30908500 618170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88997e+03 1.22170e+04 3.23608e+01 7.18332e+01 -9.13724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45540e+04 -1.50766e+04 -1.25792e+05 3.15351e+04 -9.42567e+04 Temperature Pressure (bar) Constr. rmsd 3.01649e+02 -1.97054e+01 1.97530e-04 DD step 30908999 load imb.: force 18.6% Step Time Lambda 30909000 618180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18582e+03 1.22488e+04 2.31313e+01 7.66310e+01 -9.10238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50105e+04 -1.52572e+04 -1.25757e+05 3.15133e+04 -9.42438e+04 Temperature Pressure (bar) Constr. rmsd 3.01440e+02 7.58491e+00 1.98428e-04 DD step 30909499 load imb.: force 19.9% Step Time Lambda 30909500 618190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91310e+03 1.20885e+04 3.85199e+01 4.52831e+01 -9.09920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48341e+04 -1.51822e+04 -1.25923e+05 3.15226e+04 -9.44002e+04 Temperature Pressure (bar) Constr. rmsd 3.01529e+02 -5.98265e+00 1.89482e-04 DD step 30909999 load imb.: force 18.0% Step Time Lambda 30910000 618200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09678e+03 1.21651e+04 3.34400e+01 5.70979e+01 -9.10102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51041e+04 -1.52450e+04 -1.26007e+05 3.15883e+04 -9.44186e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 5.20868e+01 2.11753e-04 DD step 30910499 load imb.: force 20.3% Step Time Lambda 30910500 618210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05978e+03 1.23195e+04 3.61405e+01 6.84697e+01 -9.12073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51170e+04 -1.53568e+04 -1.26197e+05 3.15191e+04 -9.46780e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 3.82365e+01 1.85388e-04 DD step 30910999 load imb.: force 17.7% Step Time Lambda 30911000 618220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37269e+03 1.22551e+04 2.89837e+01 6.20180e+01 -9.12833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52299e+04 -1.53472e+04 -1.26142e+05 3.14437e+04 -9.46979e+04 Temperature Pressure (bar) Constr. rmsd 3.00774e+02 6.67610e+01 1.93945e-04 DD step 30911499 load imb.: force 18.1% Step Time Lambda 30911500 618230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03478e+03 1.21024e+04 3.51356e+01 7.11656e+01 -9.09230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43976e+04 -1.51747e+04 -1.25252e+05 3.14886e+04 -9.37632e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 1.73896e+01 2.07718e-04 DD step 30911999 load imb.: force 17.2% Step Time Lambda 30912000 618240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03835e+03 1.22626e+04 2.88302e+01 6.60896e+01 -9.14732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42864e+04 -1.52332e+04 -1.25597e+05 3.19276e+04 -9.36693e+04 Temperature Pressure (bar) Constr. rmsd 3.05403e+02 4.71692e+01 2.07476e-04 DD step 30912499 load imb.: force 19.2% Step Time Lambda 30912500 618250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15486e+03 1.23949e+04 2.52449e+01 6.65123e+01 -9.12157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50735e+04 -1.53441e+04 -1.25992e+05 3.14335e+04 -9.45583e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 -6.58741e+01 1.92122e-04 DD step 30912999 load imb.: force 19.0% Step Time Lambda 30913000 618260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19156e+03 1.18775e+04 3.48385e+01 5.89484e+01 -9.11135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42061e+04 -1.50577e+04 -1.25214e+05 3.14561e+04 -9.37583e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 -6.56534e+01 2.02482e-04 DD step 30913499 load imb.: force 19.3% Step Time Lambda 30913500 618270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07008e+03 1.24358e+04 3.71172e+01 4.91035e+01 -9.16170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51777e+04 -1.53884e+04 -1.26591e+05 3.15681e+04 -9.50230e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 -4.99599e+01 2.01018e-04 DD step 30913999 load imb.: force 18.6% Step Time Lambda 30914000 618280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36426e+03 1.19418e+04 3.35854e+01 3.84161e+01 -9.10258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43530e+04 -1.52676e+04 -1.25268e+05 3.13220e+04 -9.39464e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 -6.06886e+01 1.98080e-04 DD step 30914499 load imb.: force 18.4% Step Time Lambda 30914500 618290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23984e+03 1.21117e+04 3.01737e+01 5.66915e+01 -9.13539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46702e+04 -1.51780e+04 -1.25764e+05 3.15831e+04 -9.41806e+04 Temperature Pressure (bar) Constr. rmsd 3.02108e+02 2.12951e+01 2.03463e-04 DD step 30914999 load imb.: force 19.5% Step Time Lambda 30915000 618300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14468e+03 1.22724e+04 2.35393e+01 7.38781e+01 -9.15534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46542e+04 -1.52171e+04 -1.25910e+05 3.15999e+04 -9.43103e+04 Temperature Pressure (bar) Constr. rmsd 3.02268e+02 9.11261e+01 1.97630e-04 DD step 30915499 load imb.: force 19.7% Step Time Lambda 30915500 618310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12705e+03 1.22535e+04 3.22221e+01 7.85066e+01 -9.12296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49145e+04 -1.52624e+04 -1.25915e+05 3.12162e+04 -9.46990e+04 Temperature Pressure (bar) Constr. rmsd 2.98598e+02 7.93839e+01 1.90904e-04 DD step 30915999 load imb.: force 24.0% Step Time Lambda 30916000 618320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00891e+03 1.23011e+04 2.59404e+01 7.60883e+01 -9.12507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44137e+04 -1.51250e+04 -1.25377e+05 3.15748e+04 -9.38025e+04 Temperature Pressure (bar) Constr. rmsd 3.02029e+02 -7.29878e+01 2.04719e-04 DD step 30916499 load imb.: force 19.6% Step Time Lambda 30916500 618330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11431e+03 1.22058e+04 2.23062e+01 5.03210e+01 -9.12423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46492e+04 -1.51697e+04 -1.25668e+05 3.11223e+04 -9.45462e+04 Temperature Pressure (bar) Constr. rmsd 2.97700e+02 -9.58897e+01 1.84269e-04 DD step 30916999 load imb.: force 18.9% Step Time Lambda 30917000 618340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32015e+03 1.22709e+04 1.78083e+01 6.00995e+01 -9.13016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43191e+04 -1.51725e+04 -1.25124e+05 3.09466e+04 -9.41777e+04 Temperature Pressure (bar) Constr. rmsd 2.96019e+02 -1.01937e+02 2.01359e-04 DD step 30917499 load imb.: force 18.4% Step Time Lambda 30917500 618350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13992e+03 1.23801e+04 2.27165e+01 6.25052e+01 -9.10939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52179e+04 -1.51793e+04 -1.25886e+05 3.14954e+04 -9.43904e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 9.43812e+00 1.93206e-04 DD step 30917999 load imb.: force 18.4% Step Time Lambda 30918000 618360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22444e+03 1.22823e+04 2.66474e+01 9.15903e+01 -9.14283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47383e+04 -1.53009e+04 -1.25843e+05 3.11793e+04 -9.46632e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 7.08011e+01 1.89213e-04 DD step 30918499 load imb.: force 16.5% Step Time Lambda 30918500 618370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17268e+03 1.23385e+04 3.63642e+01 5.06981e+01 -9.14649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54418e+04 -1.53948e+04 -1.26703e+05 3.13927e+04 -9.53106e+04 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 4.04854e+01 1.96103e-04 DD step 30918999 load imb.: force 20.5% Step Time Lambda 30919000 618380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89345e+03 1.22629e+04 2.37183e+01 5.15803e+01 -9.09363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45404e+04 -1.52463e+04 -1.25491e+05 3.14733e+04 -9.40180e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 1.86758e+01 2.00515e-04 DD step 30919499 load imb.: force 19.7% Step Time Lambda 30919500 618390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94172e+03 1.24250e+04 3.66636e+01 6.47765e+01 -9.09018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44163e+04 -1.51107e+04 -1.24961e+05 3.06638e+04 -9.42968e+04 Temperature Pressure (bar) Constr. rmsd 2.93314e+02 -3.75187e+01 2.07492e-04 DD step 30919999 load imb.: force 16.3% Step Time Lambda 30920000 618400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15289e+03 1.22654e+04 1.48245e+01 6.58170e+01 -9.11236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46004e+04 -1.54195e+04 -1.25645e+05 3.15969e+04 -9.40477e+04 Temperature Pressure (bar) Constr. rmsd 3.02240e+02 7.74788e+01 1.94453e-04 DD step 30920499 load imb.: force 18.6% Step Time Lambda 30920500 618410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18632e+03 1.22306e+04 2.16183e+01 5.81077e+01 -9.11848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44933e+04 -1.51867e+04 -1.25368e+05 3.15408e+04 -9.38274e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 2.08128e+01 1.94103e-04 DD step 30920999 load imb.: force 22.7% Step Time Lambda 30921000 618420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96683e+03 1.24611e+04 2.13339e+01 4.56851e+01 -9.08803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54008e+04 -1.53769e+04 -1.26163e+05 3.12359e+04 -9.49272e+04 Temperature Pressure (bar) Constr. rmsd 2.98786e+02 2.02253e+01 1.93502e-04 DD step 30921499 load imb.: force 20.3% Step Time Lambda 30921500 618430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75180e+03 1.22944e+04 4.15299e+01 5.73573e+01 -9.11050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45329e+04 -1.51039e+04 -1.25597e+05 3.10458e+04 -9.45510e+04 Temperature Pressure (bar) Constr. rmsd 2.96968e+02 -3.01934e+01 1.94175e-04 DD step 30921999 load imb.: force 21.6% Step Time Lambda 30922000 618440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11417e+03 1.20711e+04 2.66403e+01 7.59969e+01 -9.13599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50847e+04 -1.51663e+04 -1.26323e+05 3.14916e+04 -9.48312e+04 Temperature Pressure (bar) Constr. rmsd 3.01233e+02 7.49188e+01 1.88493e-04 DD step 30922499 load imb.: force 18.2% Step Time Lambda 30922500 618450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22941e+03 1.21613e+04 1.79946e+01 6.04258e+01 -9.11434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48989e+04 -1.53484e+04 -1.25922e+05 3.15108e+04 -9.44108e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 -1.08935e+02 1.93643e-04 DD step 30922999 load imb.: force 16.7% Step Time Lambda 30923000 618460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94843e+03 1.20808e+04 2.80632e+01 5.78225e+01 -9.15526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48180e+04 -1.51443e+04 -1.26400e+05 3.12402e+04 -9.51595e+04 Temperature Pressure (bar) Constr. rmsd 2.98828e+02 -2.15619e+01 1.89224e-04 DD step 30923499 load imb.: force 19.5% Step Time Lambda 30923500 618470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15234e+03 1.23707e+04 2.53697e+01 4.80926e+01 -9.11393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49153e+04 -1.51878e+04 -1.25646e+05 3.15934e+04 -9.40526e+04 Temperature Pressure (bar) Constr. rmsd 3.02206e+02 6.06871e+01 2.02226e-04 DD step 30923999 load imb.: force 21.0% Step Time Lambda 30924000 618480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03727e+03 1.24070e+04 2.00650e+01 4.10050e+01 -9.13311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50403e+04 -1.53120e+04 -1.26178e+05 3.16800e+04 -9.44981e+04 Temperature Pressure (bar) Constr. rmsd 3.03034e+02 1.47206e+01 1.96487e-04 DD step 30924499 load imb.: force 19.3% Step Time Lambda 30924500 618490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11951e+03 1.20734e+04 2.46931e+01 5.53407e+01 -9.15850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47255e+04 -1.51421e+04 -1.26180e+05 3.16710e+04 -9.45086e+04 Temperature Pressure (bar) Constr. rmsd 3.02948e+02 5.47487e+01 2.01367e-04 DD step 30924999 load imb.: force 21.2% Step Time Lambda 30925000 618500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95669e+03 1.24252e+04 1.85426e+01 8.09616e+01 -9.08526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53092e+04 -1.53436e+04 -1.26024e+05 3.18748e+04 -9.41492e+04 Temperature Pressure (bar) Constr. rmsd 3.04898e+02 -5.67774e+01 1.93411e-04 DD step 30925499 load imb.: force 21.3% Step Time Lambda 30925500 618510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88673e+03 1.20673e+04 2.11870e+01 6.48246e+01 -9.10137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44874e+04 -1.51418e+04 -1.25603e+05 3.09035e+04 -9.46994e+04 Temperature Pressure (bar) Constr. rmsd 2.95607e+02 2.09024e+00 1.97247e-04 DD step 30925999 load imb.: force 18.8% Step Time Lambda 30926000 618520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08364e+03 1.23573e+04 2.65666e+01 6.42950e+01 -9.15195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45936e+04 -1.54054e+04 -1.25987e+05 3.13066e+04 -9.46801e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 -1.21267e+02 2.00033e-04 DD step 30926499 load imb.: force 20.5% Step Time Lambda 30926500 618530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10740e+03 1.20597e+04 2.58875e+01 4.76450e+01 -9.20315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41673e+04 -1.52309e+04 -1.26189e+05 3.14656e+04 -9.47235e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 -1.24747e+02 1.90350e-04 DD step 30926999 load imb.: force 17.5% Step Time Lambda 30927000 618540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04727e+03 1.20677e+04 2.52639e+01 5.77970e+01 -9.09746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44865e+04 -1.51962e+04 -1.25459e+05 3.17458e+04 -9.37135e+04 Temperature Pressure (bar) Constr. rmsd 3.03664e+02 -2.41739e+01 1.97398e-04 DD step 30927499 load imb.: force 19.6% Step Time Lambda 30927500 618550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26247e+03 1.20405e+04 2.60040e+01 6.24942e+01 -9.08817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47643e+04 -1.52768e+04 -1.25531e+05 3.18050e+04 -9.37264e+04 Temperature Pressure (bar) Constr. rmsd 3.04230e+02 3.60342e+01 2.09871e-04 DD step 30927999 load imb.: force 20.0% Step Time Lambda 30928000 618560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98462e+03 1.21877e+04 3.44050e+01 6.23927e+01 -9.06422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48761e+04 -1.51505e+04 -1.25400e+05 3.17246e+04 -9.36750e+04 Temperature Pressure (bar) Constr. rmsd 3.03462e+02 7.34114e+01 2.11222e-04 DD step 30928499 load imb.: force 22.2% Step Time Lambda 30928500 618570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25272e+03 1.22405e+04 1.97064e+01 5.09590e+01 -9.13764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53357e+04 -1.53821e+04 -1.26530e+05 3.18591e+04 -9.46713e+04 Temperature Pressure (bar) Constr. rmsd 3.04748e+02 -3.44949e+01 1.93660e-04 DD step 30928999 load imb.: force 18.5% Step Time Lambda 30929000 618580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14446e+03 1.21379e+04 3.18117e+01 8.45589e+01 -9.06037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52527e+04 -1.51536e+04 -1.25611e+05 3.15367e+04 -9.40746e+04 Temperature Pressure (bar) Constr. rmsd 3.01664e+02 -2.76458e+01 1.93071e-04 DD step 30929499 load imb.: force 16.9% Step Time Lambda 30929500 618590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25931e+03 1.22608e+04 2.18534e+01 7.13435e+01 -9.12255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48898e+04 -1.53025e+04 -1.25805e+05 3.18439e+04 -9.39607e+04 Temperature Pressure (bar) Constr. rmsd 3.04602e+02 -1.66546e+01 2.01354e-04 DD step 30929999 load imb.: force 17.2% Step Time Lambda 30930000 618600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33022e+03 1.22654e+04 3.32995e+01 8.93050e+01 -9.07544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51920e+04 -1.53734e+04 -1.25602e+05 3.14243e+04 -9.41774e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 7.16931e+00 1.93397e-04 DD step 30930499 load imb.: force 17.0% Step Time Lambda 30930500 618610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09183e+03 1.21242e+04 2.39135e+01 5.48447e+01 -9.14125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42758e+04 -1.51326e+04 -1.25526e+05 3.15378e+04 -9.39884e+04 Temperature Pressure (bar) Constr. rmsd 3.01675e+02 -1.17845e+02 2.07825e-04 DD step 30930999 load imb.: force 17.4% Step Time Lambda 30931000 618620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08621e+03 1.24279e+04 3.20980e+01 4.01393e+01 -9.06667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53633e+04 -1.54364e+04 -1.25880e+05 3.16064e+04 -9.42737e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 -8.12465e+01 1.95178e-04 DD step 30931499 load imb.: force 18.0% Step Time Lambda 30931500 618630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11097e+03 1.21003e+04 2.41863e+01 5.94559e+01 -9.12616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45833e+04 -1.52227e+04 -1.25773e+05 3.15197e+04 -9.42530e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 3.15481e+01 2.00616e-04 DD step 30931999 load imb.: force 18.4% Step Time Lambda 30932000 618640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99706e+03 1.23564e+04 2.71282e+01 5.01063e+01 -9.03511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50550e+04 -1.53112e+04 -1.25287e+05 3.19548e+04 -9.33318e+04 Temperature Pressure (bar) Constr. rmsd 3.05663e+02 8.38644e+01 2.11082e-04 DD step 30932499 load imb.: force 16.9% Step Time Lambda 30932500 618650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20427e+03 1.21234e+04 3.84762e+01 6.16551e+01 -9.09683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48498e+04 -1.53231e+04 -1.25713e+05 3.11331e+04 -9.45803e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 -7.62888e+01 1.92496e-04 DD step 30932999 load imb.: force 19.2% Step Time Lambda 30933000 618660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16864e+03 1.23204e+04 2.70195e+01 6.66940e+01 -9.14734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49925e+04 -1.53829e+04 -1.26266e+05 3.16705e+04 -9.45956e+04 Temperature Pressure (bar) Constr. rmsd 3.02944e+02 -2.91862e+01 1.89493e-04 DD step 30933499 load imb.: force 18.0% Step Time Lambda 30933500 618670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14162e+03 1.21722e+04 2.28201e+01 6.20590e+01 -9.06585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42589e+04 -1.51880e+04 -1.24707e+05 3.16236e+04 -9.30831e+04 Temperature Pressure (bar) Constr. rmsd 3.02495e+02 5.76380e+01 1.97312e-04 DD step 30933999 load imb.: force 17.1% Step Time Lambda 30934000 618680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16956e+03 1.20554e+04 2.44751e+01 5.77266e+01 -9.14165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41306e+04 -1.51335e+04 -1.25373e+05 3.14688e+04 -9.39046e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 8.38291e+00 2.00421e-04 DD step 30934499 load imb.: force 17.2% Step Time Lambda 30934500 618690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10917e+03 1.21167e+04 2.07397e+01 7.12296e+01 -9.08463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46581e+04 -1.52301e+04 -1.25417e+05 3.18057e+04 -9.36108e+04 Temperature Pressure (bar) Constr. rmsd 3.04237e+02 4.51129e+01 1.97041e-04 DD step 30934999 load imb.: force 21.5% Step Time Lambda 30935000 618700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00437e+03 1.22229e+04 3.40783e+01 6.13935e+01 -9.11982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45248e+04 -1.51785e+04 -1.25579e+05 3.15939e+04 -9.39849e+04 Temperature Pressure (bar) Constr. rmsd 3.02211e+02 3.55762e+01 1.94400e-04 DD step 30935499 load imb.: force 18.1% Step Time Lambda 30935500 618710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93130e+03 1.19216e+04 3.68094e+01 6.94853e+01 -9.11104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48736e+04 -1.49789e+04 -1.26004e+05 3.15353e+04 -9.44684e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 -7.91398e+00 1.85700e-04 DD step 30935999 load imb.: force 17.2% Step Time Lambda 30936000 618720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92918e+03 1.21240e+04 2.50057e+01 6.89211e+01 -9.13038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48646e+04 -1.52095e+04 -1.26231e+05 3.17515e+04 -9.44792e+04 Temperature Pressure (bar) Constr. rmsd 3.03719e+02 6.47482e+01 2.00427e-04 DD step 30936499 load imb.: force 19.1% Step Time Lambda 30936500 618730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83279e+03 1.22470e+04 2.21998e+01 5.92408e+01 -9.08799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50568e+04 -1.51727e+04 -1.25948e+05 3.10816e+04 -9.48665e+04 Temperature Pressure (bar) Constr. rmsd 2.97311e+02 4.06861e+00 2.00572e-04 DD step 30936999 load imb.: force 18.0% Step Time Lambda 30937000 618740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19732e+03 1.21118e+04 3.10012e+01 6.15483e+01 -9.19010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48658e+04 -1.52241e+04 -1.26589e+05 3.13333e+04 -9.52560e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 -2.01749e+01 1.91111e-04 DD step 30937499 load imb.: force 20.4% Step Time Lambda 30937500 618750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20618e+03 1.22519e+04 3.73565e+01 5.78261e+01 -9.13355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49425e+04 -1.54402e+04 -1.26165e+05 3.14786e+04 -9.46863e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 2.55345e+01 2.01525e-04 DD step 30937999 load imb.: force 18.1% Step Time Lambda 30938000 618760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95532e+03 1.22609e+04 3.78250e+01 5.38404e+01 -9.07320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47125e+04 -1.52663e+04 -1.25403e+05 3.17386e+04 -9.36644e+04 Temperature Pressure (bar) Constr. rmsd 3.03595e+02 5.01731e+01 1.97946e-04 DD step 30938499 load imb.: force 20.8% Step Time Lambda 30938500 618770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08905e+03 1.22544e+04 2.59442e+01 5.56982e+01 -9.08652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45878e+04 -1.52907e+04 -1.25319e+05 3.16128e+04 -9.37058e+04 Temperature Pressure (bar) Constr. rmsd 3.02392e+02 1.86534e+01 2.03585e-04 DD step 30938999 load imb.: force 19.7% Step Time Lambda 30939000 618780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18057e+03 1.24372e+04 2.62085e+01 7.59469e+01 -9.10899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55031e+04 -1.54847e+04 -1.26358e+05 3.11689e+04 -9.51888e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 -1.22360e+01 1.98298e-04 DD step 30939499 load imb.: force 19.1% Step Time Lambda 30939500 618790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00720e+03 1.22622e+04 3.23291e+01 5.98323e+01 -9.14280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47717e+04 -1.52544e+04 -1.26093e+05 3.12192e+04 -9.48735e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 -9.85746e+01 1.87633e-04 DD step 30939999 load imb.: force 18.5% Step Time Lambda 30940000 618800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15391e+03 1.24425e+04 2.57559e+01 5.50656e+01 -9.10960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52334e+04 -1.53531e+04 -1.26005e+05 3.11176e+04 -9.48878e+04 Temperature Pressure (bar) Constr. rmsd 2.97655e+02 7.37662e+00 1.93957e-04 DD step 30940499 load imb.: force 21.5% Step Time Lambda 30940500 618810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08312e+03 1.22430e+04 3.09930e+01 6.09830e+01 -9.12023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50300e+04 -1.52475e+04 -1.26062e+05 3.09655e+04 -9.50962e+04 Temperature Pressure (bar) Constr. rmsd 2.96200e+02 -6.04481e+01 1.93414e-04 DD step 30940999 load imb.: force 18.4% Step Time Lambda 30941000 618820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10061e+03 1.21744e+04 2.62068e+01 9.05152e+01 -9.06342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51816e+04 -1.53412e+04 -1.25765e+05 3.19507e+04 -9.38146e+04 Temperature Pressure (bar) Constr. rmsd 3.05624e+02 -5.98744e+01 1.96313e-04 DD step 30941499 load imb.: force 19.8% Step Time Lambda 30941500 618830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18926e+03 1.23206e+04 3.28066e+01 7.64526e+01 -9.12956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50726e+04 -1.53704e+04 -1.26120e+05 3.08637e+04 -9.52558e+04 Temperature Pressure (bar) Constr. rmsd 2.95226e+02 2.63901e+01 1.80444e-04 DD step 30941999 load imb.: force 21.0% Step Time Lambda 30942000 618840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20332e+03 1.22073e+04 3.89522e+01 5.60654e+01 -9.07954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48920e+04 -1.54418e+04 -1.25624e+05 3.13335e+04 -9.42901e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 9.88540e+01 1.99563e-04 DD step 30942499 load imb.: force 19.6% Step Time Lambda 30942500 618850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23860e+03 1.23100e+04 1.53324e+01 7.03923e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50290e+04 -1.54740e+04 -1.26205e+05 3.10477e+04 -9.51571e+04 Temperature Pressure (bar) Constr. rmsd 2.96987e+02 -1.92435e+02 1.94620e-04 DD step 30942999 load imb.: force 19.2% Step Time Lambda 30943000 618860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87742e+03 1.20002e+04 3.08363e+01 6.21482e+01 -9.13747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44797e+04 -1.50658e+04 -1.25950e+05 3.12587e+04 -9.46908e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 3.61579e+01 2.03154e-04 DD step 30943499 load imb.: force 19.1% Step Time Lambda 30943500 618870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11577e+03 1.22206e+04 3.23411e+01 5.70832e+01 -9.09991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49419e+04 -1.51214e+04 -1.25637e+05 3.14372e+04 -9.41995e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 9.58821e+01 2.02057e-04 DD step 30943999 load imb.: force 18.5% Step Time Lambda 30944000 618880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09756e+03 1.22003e+04 2.39856e+01 6.54643e+01 -9.14190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.53296e+04 -1.26135e+05 3.14384e+04 -9.46964e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 3.97609e+01 2.02760e-04 DD step 30944499 load imb.: force 21.7% Step Time Lambda 30944500 618890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09592e+03 1.21987e+04 2.79450e+01 6.86236e+01 -9.12545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47721e+04 -1.51039e+04 -1.25739e+05 3.10976e+04 -9.46416e+04 Temperature Pressure (bar) Constr. rmsd 2.97464e+02 -2.23159e+01 1.94498e-04 DD step 30944999 load imb.: force 17.1% Step Time Lambda 30945000 618900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97767e+03 1.22704e+04 3.15869e+01 6.65359e+01 -9.11313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44032e+04 -1.52247e+04 -1.25413e+05 3.13719e+04 -9.40410e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 -3.25360e+01 2.04288e-04 DD step 30945499 load imb.: force 18.5% Step Time Lambda 30945500 618910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11391e+03 1.22571e+04 3.64814e+01 4.57591e+01 -9.11852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50829e+04 -1.51951e+04 -1.26010e+05 3.11809e+04 -9.48291e+04 Temperature Pressure (bar) Constr. rmsd 2.98261e+02 1.64510e+01 2.02126e-04 DD step 30945999 load imb.: force 20.1% Step Time Lambda 30946000 618920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21017e+03 1.23271e+04 1.67697e+01 8.13552e+01 -9.09660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55126e+04 -1.53897e+04 -1.26233e+05 3.14804e+04 -9.47524e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 6.84234e+01 1.96588e-04 DD step 30946499 load imb.: force 18.2% Step Time Lambda 30946500 618930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08241e+03 1.22550e+04 2.45777e+01 6.17710e+01 -9.13706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46811e+04 -1.52211e+04 -1.25849e+05 3.12999e+04 -9.45490e+04 Temperature Pressure (bar) Constr. rmsd 2.99399e+02 -6.88243e+01 1.94549e-04 DD step 30946999 load imb.: force 18.0% Step Time Lambda 30947000 618940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12151e+03 1.22652e+04 3.52313e+01 5.30237e+01 -9.15441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49757e+04 -1.52931e+04 -1.26338e+05 3.18334e+04 -9.45045e+04 Temperature Pressure (bar) Constr. rmsd 3.04502e+02 -2.05197e+01 1.90953e-04 DD step 30947499 load imb.: force 17.1% Step Time Lambda 30947500 618950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96770e+03 1.21904e+04 2.70742e+01 6.05432e+01 -9.10703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51135e+04 -1.52537e+04 -1.26192e+05 3.14109e+04 -9.47809e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 -1.91040e+01 1.96731e-04 DD step 30947999 load imb.: force 17.7% Step Time Lambda 30948000 618960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10457e+03 1.22879e+04 3.04935e+01 6.00605e+01 -9.13185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48215e+04 -1.52770e+04 -1.25934e+05 3.14736e+04 -9.44604e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 -1.15141e+01 1.94810e-04 DD step 30948499 load imb.: force 20.0% Step Time Lambda 30948500 618970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35712e+03 1.23553e+04 3.34290e+01 8.66854e+01 -9.11237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51988e+04 -1.53278e+04 -1.25818e+05 3.15966e+04 -9.42213e+04 Temperature Pressure (bar) Constr. rmsd 3.02237e+02 -2.35004e+01 2.02782e-04 DD step 30948999 load imb.: force 20.9% Step Time Lambda 30949000 618980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13218e+03 1.21244e+04 3.85851e+01 5.88627e+01 -9.12164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45091e+04 -1.52881e+04 -1.25660e+05 3.14637e+04 -9.41959e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 -3.55973e+01 1.96490e-04 DD step 30949499 load imb.: force 18.5% Step Time Lambda 30949500 618990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12130e+03 1.20962e+04 3.41860e+01 7.04135e+01 -9.13591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44055e+04 -1.51930e+04 -1.25636e+05 3.11675e+04 -9.44681e+04 Temperature Pressure (bar) Constr. rmsd 2.98132e+02 -8.21212e+01 1.91612e-04 DD step 30949999 load imb.: force 19.4% Step Time Lambda 30950000 619000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04500e+03 1.21829e+04 2.59672e+01 7.18550e+01 -9.12650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48616e+04 -1.53083e+04 -1.26109e+05 3.14366e+04 -9.46725e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 -6.19055e+01 1.87909e-04 DD step 30950499 load imb.: force 19.8% Step Time Lambda 30950500 619010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04232e+03 1.23368e+04 2.08964e+01 7.73223e+01 -9.15645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50115e+04 -1.54538e+04 -1.26552e+05 3.13041e+04 -9.52483e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 -6.74947e+01 1.91330e-04 DD step 30950999 load imb.: force 20.2% Step Time Lambda 30951000 619020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12955e+03 1.22158e+04 2.60741e+01 4.77451e+01 -9.17286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49736e+04 -1.52924e+04 -1.26575e+05 3.13838e+04 -9.51917e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 2.44547e+01 1.96647e-04 DD step 30951499 load imb.: force 19.1% Step Time Lambda 30951500 619030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12353e+03 1.20250e+04 3.44808e+01 6.70473e+01 -9.11675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43013e+04 -1.52678e+04 -1.25487e+05 3.14286e+04 -9.40579e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 8.52915e+01 1.93850e-04 DD step 30951999 load imb.: force 19.6% Step Time Lambda 30952000 619040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10849e+03 1.22315e+04 2.12961e+01 7.88485e+01 -9.11426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48939e+04 -1.53834e+04 -1.25980e+05 3.14441e+04 -9.45355e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 -6.40159e+01 2.08156e-04 DD step 30952499 load imb.: force 20.1% Step Time Lambda 30952500 619050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36364e+03 1.23812e+04 3.53606e+01 8.68402e+01 -9.18211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43344e+04 -1.53377e+04 -1.25626e+05 3.11022e+04 -9.45239e+04 Temperature Pressure (bar) Constr. rmsd 2.97508e+02 4.28711e+00 2.02582e-04 DD step 30952999 load imb.: force 18.5% Step Time Lambda 30953000 619060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22934e+03 1.22131e+04 2.92544e+01 5.96912e+01 -9.10967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47822e+04 -1.52831e+04 -1.25631e+05 3.13857e+04 -9.42449e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 1.06400e+01 1.90652e-04 DD step 30953499 load imb.: force 22.1% Step Time Lambda 30953500 619070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15021e+03 1.22259e+04 3.30423e+01 9.01361e+01 -9.16875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42865e+04 -1.52877e+04 -1.25762e+05 3.13585e+04 -9.44039e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 1.72281e+01 1.88417e-04 DD step 30953999 load imb.: force 21.6% Step Time Lambda 30954000 619080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15018e+03 1.23847e+04 2.11088e+01 5.14789e+01 -9.07408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49637e+04 -1.53228e+04 -1.25420e+05 3.13987e+04 -9.40211e+04 Temperature Pressure (bar) Constr. rmsd 3.00344e+02 -9.29765e+01 1.89923e-04 DD step 30954499 load imb.: force 20.9% Step Time Lambda 30954500 619090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16287e+03 1.21306e+04 2.01882e+01 5.78060e+01 -9.10837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49753e+04 -1.51507e+04 -1.25838e+05 3.11500e+04 -9.46882e+04 Temperature Pressure (bar) Constr. rmsd 2.97965e+02 -4.81166e+01 1.85751e-04 DD step 30954999 load imb.: force 17.1% Step Time Lambda 30955000 619100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23911e+03 1.22675e+04 2.16921e+01 4.14831e+01 -9.09468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52835e+04 -1.53687e+04 -1.26029e+05 3.15644e+04 -9.44648e+04 Temperature Pressure (bar) Constr. rmsd 3.01929e+02 8.15274e+01 1.93315e-04 DD step 30955499 load imb.: force 19.9% Step Time Lambda 30955500 619110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04624e+03 1.20876e+04 3.01599e+01 6.73532e+01 -9.16010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49752e+04 -1.51490e+04 -1.26494e+05 3.14075e+04 -9.50864e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 -9.75272e+00 1.89760e-04 DD step 30955999 load imb.: force 17.2% Step Time Lambda 30956000 619120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05412e+03 1.21298e+04 2.46433e+01 9.11560e+01 -9.09484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44520e+04 -1.50495e+04 -1.25150e+05 3.08608e+04 -9.42894e+04 Temperature Pressure (bar) Constr. rmsd 2.95198e+02 -1.26577e+01 1.97357e-04 DD step 30956499 load imb.: force 18.1% Step Time Lambda 30956500 619130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12862e+03 1.21499e+04 4.02497e+01 7.19501e+01 -9.12910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46892e+04 -1.53629e+04 -1.25952e+05 3.09983e+04 -9.49540e+04 Temperature Pressure (bar) Constr. rmsd 2.96514e+02 -3.29848e+01 1.84385e-04 DD step 30956999 load imb.: force 18.2% Step Time Lambda 30957000 619140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21699e+03 1.21435e+04 2.40912e+01 6.41116e+01 -9.11854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46303e+04 -1.51190e+04 -1.25486e+05 3.17360e+04 -9.37502e+04 Temperature Pressure (bar) Constr. rmsd 3.03570e+02 -3.30107e+01 2.02155e-04 DD step 30957499 load imb.: force 16.7% Step Time Lambda 30957500 619150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07293e+03 1.23433e+04 3.60038e+01 5.98364e+01 -9.07715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56931e+04 -1.53679e+04 -1.26320e+05 3.11686e+04 -9.51519e+04 Temperature Pressure (bar) Constr. rmsd 2.98143e+02 1.37603e+01 1.91239e-04 DD step 30957999 load imb.: force 20.7% Step Time Lambda 30958000 619160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14632e+03 1.20310e+04 2.23040e+01 6.24150e+01 -9.05469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48143e+04 -1.53295e+04 -1.25429e+05 3.12864e+04 -9.41423e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 1.45211e+01 2.00127e-04 DD step 30958499 load imb.: force 17.2% Step Time Lambda 30958500 619170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04060e+03 1.21943e+04 2.52539e+01 7.09869e+01 -9.07082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46186e+04 -1.52694e+04 -1.25265e+05 3.16668e+04 -9.35983e+04 Temperature Pressure (bar) Constr. rmsd 3.02908e+02 1.25421e+02 2.10057e-04 DD step 30958999 load imb.: force 19.8% Step Time Lambda 30959000 619180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15121e+03 1.22189e+04 3.49489e+01 5.71653e+01 -9.12437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40226e+04 -1.52013e+04 -1.25005e+05 3.10564e+04 -9.39490e+04 Temperature Pressure (bar) Constr. rmsd 2.97069e+02 -4.93649e+01 1.85272e-04 DD step 30959499 load imb.: force 21.4% Step Time Lambda 30959500 619190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94576e+03 1.24491e+04 3.13139e+01 7.16008e+01 -9.13155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47698e+04 -1.53372e+04 -1.25925e+05 3.11114e+04 -9.48133e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 -7.35996e+01 1.90875e-04 DD step 30959999 load imb.: force 19.0% Step Time Lambda 30960000 619200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90165e+03 1.22551e+04 3.04716e+01 4.88810e+01 -9.10874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51188e+04 -1.51639e+04 -1.26134e+05 3.13016e+04 -9.48325e+04 Temperature Pressure (bar) Constr. rmsd 2.99415e+02 7.10250e+01 2.02673e-04 DD step 30960499 load imb.: force 19.1% Step Time Lambda 30960500 619210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94581e+03 1.20417e+04 3.02068e+01 5.78581e+01 -9.11715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43357e+04 -1.52214e+04 -1.25653e+05 3.13456e+04 -9.43074e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 -6.94211e+01 1.97705e-04 DD step 30960999 load imb.: force 19.3% Step Time Lambda 30961000 619220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11654e+03 1.20699e+04 2.34522e+01 6.88598e+01 -9.13860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45466e+04 -1.51624e+04 -1.25816e+05 3.18018e+04 -9.40145e+04 Temperature Pressure (bar) Constr. rmsd 3.04200e+02 -6.38669e+00 1.94369e-04 DD step 30961499 load imb.: force 19.9% Step Time Lambda 30961500 619230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00174e+03 1.20489e+04 3.83863e+01 5.46143e+01 -9.12922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43814e+04 -1.50713e+04 -1.25601e+05 3.14827e+04 -9.41186e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 4.43550e+01 1.92442e-04 DD step 30961999 load imb.: force 17.5% Step Time Lambda 30962000 619240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19251e+03 1.19364e+04 1.85843e+01 6.18910e+01 -9.10925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42369e+04 -1.50705e+04 -1.25191e+05 3.14877e+04 -9.37029e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 4.41876e+01 2.01011e-04 DD step 30962499 load imb.: force 18.3% Step Time Lambda 30962500 619250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88299e+03 1.23097e+04 2.36889e+01 7.66262e+01 -9.07198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46126e+04 -1.53014e+04 -1.25341e+05 3.19400e+04 -9.34008e+04 Temperature Pressure (bar) Constr. rmsd 3.05522e+02 1.00673e+01 2.02237e-04 DD step 30962999 load imb.: force 18.3% Step Time Lambda 30963000 619260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15567e+03 1.23504e+04 2.58300e+01 5.87824e+01 -9.10450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49352e+04 -1.53647e+04 -1.25754e+05 3.20386e+04 -9.37156e+04 Temperature Pressure (bar) Constr. rmsd 3.06465e+02 -7.24439e+00 1.97621e-04 DD step 30963499 load imb.: force 18.2% Step Time Lambda 30963500 619270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06743e+03 1.22369e+04 3.77821e+01 4.91617e+01 -9.12111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48075e+04 -1.52097e+04 -1.25837e+05 3.14595e+04 -9.43775e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 4.79384e+00 2.02920e-04 DD step 30963999 load imb.: force 20.3% Step Time Lambda 30964000 619280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03974e+03 1.23371e+04 1.63065e+01 6.91743e+01 -9.13465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48353e+04 -1.52903e+04 -1.26010e+05 3.15049e+04 -9.45048e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 -6.64186e+01 1.97161e-04 DD step 30964499 load imb.: force 21.5% Step Time Lambda 30964500 619290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94917e+03 1.22031e+04 1.74964e+01 6.12245e+01 -9.09710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44110e+04 -1.51958e+04 -1.25347e+05 3.11446e+04 -9.42023e+04 Temperature Pressure (bar) Constr. rmsd 2.97913e+02 8.11712e+01 1.87742e-04 DD step 30964999 load imb.: force 19.7% Step Time Lambda 30965000 619300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13724e+03 1.23195e+04 4.02982e+01 4.11258e+01 -9.14213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47054e+04 -1.51805e+04 -1.25769e+05 3.13449e+04 -9.44242e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 -1.18958e+01 1.85179e-04 DD step 30965499 load imb.: force 18.5% Step Time Lambda 30965500 619310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02871e+03 1.23130e+04 3.57943e+01 9.29078e+01 -9.10782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52570e+04 -1.52942e+04 -1.26159e+05 3.15497e+04 -9.46092e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 1.33560e+02 1.94438e-04 DD step 30965999 load imb.: force 20.0% Step Time Lambda 30966000 619320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27769e+03 1.23561e+04 3.15207e+01 8.45589e+01 -9.08643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56927e+04 -1.53494e+04 -1.26157e+05 3.17431e+04 -9.44134e+04 Temperature Pressure (bar) Constr. rmsd 3.03638e+02 6.72456e+01 1.89776e-04 DD step 30966499 load imb.: force 22.6% Step Time Lambda 30966500 619330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93003e+03 1.20316e+04 3.24339e+01 7.80400e+01 -9.13553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44485e+04 -1.51846e+04 -1.25916e+05 3.17225e+04 -9.41939e+04 Temperature Pressure (bar) Constr. rmsd 3.03441e+02 -1.44185e+01 1.98384e-04 DD step 30966999 load imb.: force 18.8% Step Time Lambda 30967000 619340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17414e+03 1.24925e+04 4.24803e+01 6.02915e+01 -9.10382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49501e+04 -1.55139e+04 -1.25733e+05 3.11116e+04 -9.46211e+04 Temperature Pressure (bar) Constr. rmsd 2.97597e+02 -3.70806e+01 2.04621e-04 DD step 30967499 load imb.: force 20.7% Step Time Lambda 30967500 619350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13846e+03 1.22236e+04 3.50872e+01 7.03562e+01 -9.11428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48380e+04 -1.53049e+04 -1.25818e+05 3.11402e+04 -9.46780e+04 Temperature Pressure (bar) Constr. rmsd 2.97872e+02 -2.49963e+01 1.99466e-04 DD step 30967999 load imb.: force 21.5% Step Time Lambda 30968000 619360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98164e+03 1.23073e+04 3.44947e+01 6.20536e+01 -9.12089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42723e+04 -1.52275e+04 -1.25323e+05 3.15589e+04 -9.37643e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 7.91493e+01 2.06172e-04 DD step 30968499 load imb.: force 20.7% Step Time Lambda 30968500 619370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04058e+03 1.22557e+04 3.32379e+01 4.97007e+01 -9.08783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51729e+04 -1.53597e+04 -1.26032e+05 3.21361e+04 -9.38956e+04 Temperature Pressure (bar) Constr. rmsd 3.07397e+02 -6.30840e+01 1.97371e-04 DD step 30968999 load imb.: force 20.5% Step Time Lambda 30969000 619380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26191e+03 1.22227e+04 4.93618e+01 8.58636e+01 -9.13854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42223e+04 -1.53434e+04 -1.25331e+05 3.13721e+04 -9.39590e+04 Temperature Pressure (bar) Constr. rmsd 3.00089e+02 -5.99030e+01 1.92398e-04 DD step 30969499 load imb.: force 19.6% Step Time Lambda 30969500 619390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26020e+03 1.23007e+04 3.61856e+01 7.57228e+01 -9.13422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52653e+04 -1.52926e+04 -1.26227e+05 3.13654e+04 -9.48619e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 2.76396e+00 2.08836e-04 DD step 30969999 load imb.: force 18.1% Step Time Lambda 30970000 619400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94805e+03 1.22031e+04 2.43913e+01 6.35316e+01 -9.13645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46443e+04 -1.53504e+04 -1.26120e+05 3.15924e+04 -9.45277e+04 Temperature Pressure (bar) Constr. rmsd 3.02197e+02 -1.88356e+01 1.90448e-04 DD step 30970499 load imb.: force 20.7% Step Time Lambda 30970500 619410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23032e+03 1.25482e+04 4.83942e+01 7.95579e+01 -9.17192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49197e+04 -1.54020e+04 -1.26134e+05 3.20567e+04 -9.40776e+04 Temperature Pressure (bar) Constr. rmsd 3.06638e+02 -4.76026e+01 1.97853e-04 DD step 30970999 load imb.: force 21.6% Step Time Lambda 30971000 619420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10768e+03 1.23162e+04 3.78882e+01 6.57260e+01 -9.12717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52812e+04 -1.53076e+04 -1.26333e+05 3.15392e+04 -9.47938e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 -6.89659e+01 1.98072e-04 DD step 30971499 load imb.: force 18.9% Step Time Lambda 30971500 619430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88012e+03 1.21883e+04 5.00237e+01 5.63528e+01 -9.02533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46180e+04 -1.51061e+04 -1.24803e+05 3.14996e+04 -9.33030e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 1.47129e+01 1.97350e-04 DD step 30971999 load imb.: force 18.5% Step Time Lambda 30972000 619440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02819e+03 1.20895e+04 2.47317e+01 6.46562e+01 -9.11557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45696e+04 -1.52623e+04 -1.25780e+05 3.08071e+04 -9.49734e+04 Temperature Pressure (bar) Constr. rmsd 2.94685e+02 2.29166e+01 1.92558e-04 DD step 30972499 load imb.: force 17.1% Step Time Lambda 30972500 619450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07310e+03 1.24299e+04 3.21933e+01 5.93859e+01 -9.11722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44312e+04 -1.52699e+04 -1.25279e+05 3.17890e+04 -9.34898e+04 Temperature Pressure (bar) Constr. rmsd 3.04077e+02 -7.11706e+00 2.03020e-04 DD step 30972999 load imb.: force 18.2% Step Time Lambda 30973000 619460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93346e+03 1.22157e+04 1.60987e+01 5.76297e+01 -9.11393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41809e+04 -1.51492e+04 -1.25246e+05 3.19140e+04 -9.33325e+04 Temperature Pressure (bar) Constr. rmsd 3.05273e+02 -2.68806e+01 1.94442e-04 DD step 30973499 load imb.: force 17.7% Step Time Lambda 30973500 619470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21121e+03 1.23764e+04 2.73962e+01 5.77465e+01 -9.11073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51323e+04 -1.53959e+04 -1.25963e+05 3.17361e+04 -9.42266e+04 Temperature Pressure (bar) Constr. rmsd 3.03571e+02 -2.41266e+01 1.99456e-04 DD step 30973999 load imb.: force 16.8% Step Time Lambda 30974000 619480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15796e+03 1.22410e+04 3.81141e+01 7.83750e+01 -9.12856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50111e+04 -1.52368e+04 -1.26018e+05 3.14152e+04 -9.46027e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 5.41303e+01 1.96460e-04 DD step 30974499 load imb.: force 19.2% Step Time Lambda 30974500 619490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10532e+03 1.24202e+04 3.94395e+01 6.74763e+01 -9.12764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51971e+04 -1.54820e+04 -1.26323e+05 3.11952e+04 -9.51279e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 8.41341e+01 2.11115e-04 DD step 30974999 load imb.: force 18.0% Step Time Lambda 30975000 619500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15940e+03 1.20824e+04 2.95218e+01 7.21217e+01 -9.13242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46586e+04 -1.52275e+04 -1.25867e+05 3.11793e+04 -9.46876e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 -3.01044e+01 1.88320e-04 DD step 30975499 load imb.: force 20.3% Step Time Lambda 30975500 619510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12792e+03 1.21841e+04 3.85938e+01 6.01111e+01 -9.12388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47710e+04 -1.53505e+04 -1.25950e+05 3.10703e+04 -9.48793e+04 Temperature Pressure (bar) Constr. rmsd 2.97203e+02 3.82640e+01 1.88368e-04 DD step 30975999 load imb.: force 22.0% Step Time Lambda 30976000 619520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97551e+03 1.23359e+04 1.99482e+01 9.97780e+01 -9.12082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48449e+04 -1.52864e+04 -1.25908e+05 3.14161e+04 -9.44924e+04 Temperature Pressure (bar) Constr. rmsd 3.00510e+02 8.45047e+01 1.89289e-04 DD step 30976499 load imb.: force 21.9% Step Time Lambda 30976500 619530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08725e+03 1.21803e+04 3.36532e+01 5.22740e+01 -9.14041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41350e+04 -1.54039e+04 -1.25590e+05 3.11026e+04 -9.44870e+04 Temperature Pressure (bar) Constr. rmsd 2.97511e+02 -3.69901e+01 1.80966e-04 DD step 30976999 load imb.: force 24.5% Step Time Lambda 30977000 619540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28197e+03 1.23439e+04 4.22651e+01 7.52956e+01 -9.11861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50068e+04 -1.54164e+04 -1.25866e+05 3.08862e+04 -9.49798e+04 Temperature Pressure (bar) Constr. rmsd 2.95441e+02 -1.84118e+02 1.98129e-04 DD step 30977499 load imb.: force 20.8% Step Time Lambda 30977500 619550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25732e+03 1.23195e+04 3.44391e+01 6.15102e+01 -9.14290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48838e+04 -1.53678e+04 -1.26008e+05 3.11469e+04 -9.48610e+04 Temperature Pressure (bar) Constr. rmsd 2.97935e+02 -1.45573e+01 1.93685e-04 DD step 30977999 load imb.: force 18.9% Step Time Lambda 30978000 619560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96209e+03 1.24256e+04 3.01572e+01 7.46515e+01 -9.10761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44450e+04 -1.54478e+04 -1.25476e+05 3.10823e+04 -9.43941e+04 Temperature Pressure (bar) Constr. rmsd 2.97318e+02 4.38143e+01 1.90989e-04 DD step 30978499 load imb.: force 17.2% Step Time Lambda 30978500 619570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08313e+03 1.24502e+04 2.31190e+01 6.28905e+01 -9.11256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51789e+04 -1.52970e+04 -1.25982e+05 3.12224e+04 -9.47597e+04 Temperature Pressure (bar) Constr. rmsd 2.98658e+02 -1.46185e+01 1.98186e-04 DD step 30978999 load imb.: force 21.3% Step Time Lambda 30979000 619580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10327e+03 1.19397e+04 5.56000e+01 4.81235e+01 -9.07915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42609e+04 -1.51824e+04 -1.25088e+05 3.13656e+04 -9.37225e+04 Temperature Pressure (bar) Constr. rmsd 3.00027e+02 6.30633e+00 1.96786e-04 DD step 30979499 load imb.: force 19.6% Step Time Lambda 30979500 619590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04947e+03 1.26105e+04 2.66777e+01 8.50947e+01 -9.16144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46890e+04 -1.53757e+04 -1.25907e+05 3.14406e+04 -9.44669e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -4.44914e+01 1.88918e-04 DD step 30979999 load imb.: force 18.5% Step Time Lambda 30980000 619600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19118e+03 1.22457e+04 2.77985e+01 5.28417e+01 -9.08794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.53004e+04 -1.25332e+05 3.15572e+04 -9.37750e+04 Temperature Pressure (bar) Constr. rmsd 3.01860e+02 -1.14256e+02 1.93244e-04 DD step 30980499 load imb.: force 18.0% Step Time Lambda 30980500 619610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09034e+03 1.20519e+04 3.68441e+01 5.96964e+01 -9.12628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42206e+04 -1.50553e+04 -1.25300e+05 3.14771e+04 -9.38227e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 4.47475e+01 2.02774e-04 DD step 30980999 load imb.: force 17.4% Step Time Lambda 30981000 619620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14416e+03 1.23017e+04 2.76712e+01 7.92495e+01 -9.11888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41576e+04 -1.52285e+04 -1.25022e+05 3.13807e+04 -9.36415e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 -1.02019e+02 1.95019e-04 DD step 30981499 load imb.: force 18.7% Step Time Lambda 30981500 619630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00365e+03 1.21912e+04 2.48827e+01 6.87164e+01 -9.06041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51918e+04 -1.52237e+04 -1.25731e+05 3.15835e+04 -9.41477e+04 Temperature Pressure (bar) Constr. rmsd 3.02111e+02 3.21597e+01 2.02660e-04 DD step 30981999 load imb.: force 17.8% Step Time Lambda 30982000 619640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16004e+03 1.21388e+04 3.69558e+01 6.74870e+01 -9.14736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44166e+04 -1.51124e+04 -1.25599e+05 3.14268e+04 -9.41725e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 5.27475e+01 2.02082e-04 DD step 30982499 load imb.: force 21.6% Step Time Lambda 30982500 619650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21381e+03 1.22696e+04 4.12983e+01 3.99926e+01 -9.16456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49617e+04 -1.53260e+04 -1.26369e+05 3.16877e+04 -9.46810e+04 Temperature Pressure (bar) Constr. rmsd 3.03108e+02 2.56042e+01 2.04848e-04 DD step 30982999 load imb.: force 18.3% Step Time Lambda 30983000 619660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17351e+03 1.21654e+04 3.21730e+01 7.40667e+01 -9.14054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44295e+04 -1.53345e+04 -1.25724e+05 3.14623e+04 -9.42620e+04 Temperature Pressure (bar) Constr. rmsd 3.00952e+02 8.24400e+01 2.04052e-04 DD step 30983499 load imb.: force 17.2% Step Time Lambda 30983500 619670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05768e+03 1.22075e+04 2.81972e+01 6.12888e+01 -9.14937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46089e+04 -1.51740e+04 -1.25922e+05 3.13707e+04 -9.45513e+04 Temperature Pressure (bar) Constr. rmsd 3.00076e+02 -8.12995e+01 2.01240e-04 DD step 30983999 load imb.: force 18.6% Step Time Lambda 30984000 619680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12654e+03 1.22844e+04 4.28488e+01 4.66196e+01 -9.15734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46359e+04 -1.52915e+04 -1.26000e+05 3.14569e+04 -9.45435e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 -7.20755e+01 2.17150e-04 DD step 30984499 load imb.: force 18.1% Step Time Lambda 30984500 619690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01783e+03 1.24930e+04 2.16307e+01 4.53694e+01 -9.15624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53748e+04 -1.53531e+04 -1.26713e+05 3.13853e+04 -9.53272e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 1.90719e+01 1.99435e-04 DD step 30984999 load imb.: force 18.2% Step Time Lambda 30985000 619700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94786e+03 1.21512e+04 2.23103e+01 5.24953e+01 -9.16205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50875e+04 -1.51547e+04 -1.26689e+05 3.11342e+04 -9.55546e+04 Temperature Pressure (bar) Constr. rmsd 2.97813e+02 6.83514e+01 1.95327e-04 DD step 30985499 load imb.: force 20.2% Step Time Lambda 30985500 619710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08754e+03 1.22494e+04 1.63683e+01 8.02204e+01 -9.08661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53412e+04 -1.54117e+04 -1.26185e+05 3.21130e+04 -9.40724e+04 Temperature Pressure (bar) Constr. rmsd 3.07177e+02 4.67974e+01 2.03024e-04 DD step 30985999 load imb.: force 18.9% Step Time Lambda 30986000 619720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11926e+03 1.22978e+04 2.94582e+01 4.64673e+01 -9.14362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47573e+04 -1.52064e+04 -1.25907e+05 3.15749e+04 -9.43320e+04 Temperature Pressure (bar) Constr. rmsd 3.02029e+02 7.98425e+00 2.05948e-04 DD step 30986499 load imb.: force 20.0% Step Time Lambda 30986500 619730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98091e+03 1.21447e+04 2.40107e+01 5.65404e+01 -9.13764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48154e+04 -1.52252e+04 -1.26211e+05 3.21302e+04 -9.40805e+04 Temperature Pressure (bar) Constr. rmsd 3.07341e+02 2.55779e+01 2.02402e-04 DD step 30986999 load imb.: force 23.3% Step Time Lambda 30987000 619740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98044e+03 1.24505e+04 2.28592e+01 5.73706e+01 -9.13490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51850e+04 -1.52933e+04 -1.26316e+05 3.15588e+04 -9.47574e+04 Temperature Pressure (bar) Constr. rmsd 3.01875e+02 -3.36410e+01 1.98423e-04 DD step 30987499 load imb.: force 21.8% Step Time Lambda 30987500 619750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10884e+03 1.22495e+04 3.22799e+01 7.15307e+01 -9.11501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50385e+04 -1.53340e+04 -1.26061e+05 3.13087e+04 -9.47518e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 -9.64146e+01 2.04445e-04 DD step 30987999 load imb.: force 18.2% Step Time Lambda 30988000 619760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07712e+03 1.23763e+04 1.99448e+01 6.84754e+01 -9.11546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50754e+04 -1.53550e+04 -1.26043e+05 3.13614e+04 -9.46817e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 -3.86516e+01 1.99561e-04 DD step 30988499 load imb.: force 16.5% Step Time Lambda 30988500 619770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97048e+03 1.23578e+04 3.05818e+01 7.71692e+01 -9.13305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50385e+04 -1.54268e+04 -1.26360e+05 3.16611e+04 -9.46987e+04 Temperature Pressure (bar) Constr. rmsd 3.02854e+02 1.44047e+00 2.05083e-04 DD step 30988999 load imb.: force 17.3% Step Time Lambda 30989000 619780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23832e+03 1.21595e+04 2.45816e+01 5.63237e+01 -9.14624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53435e+04 -1.51717e+04 -1.26499e+05 3.11382e+04 -9.53606e+04 Temperature Pressure (bar) Constr. rmsd 2.97852e+02 -2.73762e+00 1.89652e-04 DD step 30989499 load imb.: force 17.3% Step Time Lambda 30989500 619790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04219e+03 1.23453e+04 3.33637e+01 6.82350e+01 -9.11996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45119e+04 -1.52255e+04 -1.25448e+05 3.10602e+04 -9.43878e+04 Temperature Pressure (bar) Constr. rmsd 2.97106e+02 -1.87248e+01 1.93341e-04 DD step 30989999 load imb.: force 18.5% Step Time Lambda 30990000 619800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98710e+03 1.21920e+04 3.06497e+01 6.17713e+01 -9.10523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45442e+04 -1.52126e+04 -1.25538e+05 3.15077e+04 -9.40298e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 -6.18289e+01 1.93641e-04 DD step 30990499 load imb.: force 19.8% Step Time Lambda 30990500 619810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11102e+03 1.23351e+04 5.06376e+01 5.15749e+01 -9.14893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49103e+04 -1.52903e+04 -1.26142e+05 3.14333e+04 -9.47083e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 8.58628e+00 1.97053e-04 DD step 30990999 load imb.: force 22.8% Step Time Lambda 30991000 619820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91365e+03 1.23345e+04 2.16209e+01 8.33502e+01 -9.08129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46178e+04 -1.52191e+04 -1.25297e+05 3.18247e+04 -9.34720e+04 Temperature Pressure (bar) Constr. rmsd 3.04418e+02 6.64610e+00 2.09538e-04 DD step 30991499 load imb.: force 17.2% Step Time Lambda 30991500 619830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13180e+03 1.21938e+04 3.01415e+01 4.72508e+01 -9.10241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44887e+04 -1.52837e+04 -1.25393e+05 3.12027e+04 -9.41908e+04 Temperature Pressure (bar) Constr. rmsd 2.98469e+02 -2.34610e+01 1.89860e-04 DD step 30991999 load imb.: force 20.6% Step Time Lambda 30992000 619840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11440e+03 1.21423e+04 3.17019e+01 5.69237e+01 -9.09839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53988e+04 -1.52172e+04 -1.26255e+05 3.17581e+04 -9.44965e+04 Temperature Pressure (bar) Constr. rmsd 3.03782e+02 1.65998e+01 1.96280e-04 DD step 30992499 load imb.: force 22.3% Step Time Lambda 30992500 619850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09629e+03 1.23640e+04 3.13200e+01 5.23593e+01 -9.09537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50567e+04 -1.52440e+04 -1.25710e+05 3.15211e+04 -9.41893e+04 Temperature Pressure (bar) Constr. rmsd 3.01515e+02 -7.40623e+00 2.00835e-04 DD step 30992999 load imb.: force 19.4% Step Time Lambda 30993000 619860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98599e+03 1.25621e+04 1.88387e+01 5.06137e+01 -9.08174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50449e+04 -1.52970e+04 -1.25542e+05 3.12528e+04 -9.42889e+04 Temperature Pressure (bar) Constr. rmsd 2.98948e+02 -2.89984e+01 1.85400e-04 DD step 30993499 load imb.: force 17.7% Step Time Lambda 30993500 619870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99642e+03 1.24268e+04 3.29645e+01 6.30871e+01 -9.10933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53363e+04 -1.53281e+04 -1.26238e+05 3.09844e+04 -9.52540e+04 Temperature Pressure (bar) Constr. rmsd 2.96380e+02 3.87915e+01 2.02281e-04 DD step 30993999 load imb.: force 18.5% Step Time Lambda 30994000 619880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89655e+03 1.20993e+04 3.31860e+01 4.53154e+01 -9.09586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41573e+04 -1.49878e+04 -1.25029e+05 3.13343e+04 -9.36950e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 -6.54412e+01 2.01556e-04 DD step 30994499 load imb.: force 20.1% Step Time Lambda 30994500 619890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12143e+03 1.23452e+04 3.20516e+01 5.74542e+01 -9.10881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49557e+04 -1.52766e+04 -1.25764e+05 3.12769e+04 -9.44875e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 1.11927e+02 1.88883e-04 DD step 30994999 load imb.: force 18.8% Step Time Lambda 30995000 619900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17850e+03 1.25057e+04 2.16019e+01 5.73910e+01 -9.13279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44952e+04 -1.54276e+04 -1.25488e+05 3.10034e+04 -9.44841e+04 Temperature Pressure (bar) Constr. rmsd 2.96563e+02 -7.79333e+01 1.94822e-04 DD step 30995499 load imb.: force 19.7% Step Time Lambda 30995500 619910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94765e+03 1.22140e+04 2.37920e+01 3.96613e+01 -9.07085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44815e+04 -1.52021e+04 -1.25167e+05 3.12126e+04 -9.39543e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 -7.39631e+00 1.81606e-04 DD step 30995999 load imb.: force 21.5% Step Time Lambda 30996000 619920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89827e+03 1.22790e+04 3.09336e+01 6.85430e+01 -9.11966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44832e+04 -1.51762e+04 -1.25579e+05 3.14761e+04 -9.41031e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 9.22388e+01 1.98413e-04 DD step 30996499 load imb.: force 20.0% Step Time Lambda 30996500 619930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11456e+03 1.24311e+04 4.09775e+01 6.21363e+01 -9.06678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54379e+04 -1.54125e+04 -1.25869e+05 3.13057e+04 -9.45636e+04 Temperature Pressure (bar) Constr. rmsd 2.99454e+02 5.23644e+01 2.01203e-04 DD step 30996999 load imb.: force 21.8% Step Time Lambda 30997000 619940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06608e+03 1.25450e+04 2.43874e+01 4.89970e+01 -9.04711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50834e+04 -1.53926e+04 -1.25263e+05 3.15256e+04 -9.37371e+04 Temperature Pressure (bar) Constr. rmsd 3.01557e+02 5.70750e+01 1.89969e-04 DD step 30997499 load imb.: force 18.9% Step Time Lambda 30997500 619950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14639e+03 1.21401e+04 3.57892e+01 4.91402e+01 -9.07904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44711e+04 -1.51824e+04 -1.25072e+05 3.11487e+04 -9.39238e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 -2.51947e+01 2.04792e-04 DD step 30997999 load imb.: force 19.1% Step Time Lambda 30998000 619960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00549e+03 1.23134e+04 2.68668e+01 3.60030e+01 -9.12392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48650e+04 -1.51686e+04 -1.25891e+05 3.15969e+04 -9.42941e+04 Temperature Pressure (bar) Constr. rmsd 3.02239e+02 -1.64982e+01 2.02409e-04 DD step 30998499 load imb.: force 20.5% Step Time Lambda 30998500 619970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16943e+03 1.24791e+04 2.41017e+01 4.07960e+01 -9.13273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47524e+04 -1.54220e+04 -1.25788e+05 3.11089e+04 -9.46793e+04 Temperature Pressure (bar) Constr. rmsd 2.97572e+02 -6.36133e+01 2.03762e-04 DD step 30998999 load imb.: force 18.5% Step Time Lambda 30999000 619980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98774e+03 1.24082e+04 3.49298e+01 5.21145e+01 -9.15451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46950e+04 -1.52799e+04 -1.26037e+05 3.09894e+04 -9.50475e+04 Temperature Pressure (bar) Constr. rmsd 2.96428e+02 3.38073e+01 1.93336e-04 DD step 30999499 load imb.: force 21.1% Step Time Lambda 30999500 619990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03573e+03 1.24111e+04 2.43747e+01 7.46450e+01 -9.11388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49486e+04 -1.54078e+04 -1.25949e+05 3.09147e+04 -9.50346e+04 Temperature Pressure (bar) Constr. rmsd 2.95714e+02 5.19685e+01 1.99504e-04 DD step 30999999 load imb.: force 18.5% Step Time Lambda 31000000 620000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02604e+03 1.22136e+04 2.39440e+01 4.66033e+01 -9.08429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46419e+04 -1.51714e+04 -1.25346e+05 3.15020e+04 -9.38439e+04 Temperature Pressure (bar) Constr. rmsd 3.01332e+02 -9.40293e+01 2.00011e-04 DD step 31000499 load imb.: force 19.7% Step Time Lambda 31000500 620010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09382e+03 1.21215e+04 3.01304e+01 4.90596e+01 -9.10157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44471e+04 -1.53036e+04 -1.25472e+05 3.14545e+04 -9.40173e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 6.26068e+01 1.99158e-04 DD step 31000999 load imb.: force 23.3% Step Time Lambda 31001000 620020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02944e+03 1.21026e+04 2.39368e+01 7.21663e+01 -9.16776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44831e+04 -1.51667e+04 -1.26099e+05 3.12701e+04 -9.48292e+04 Temperature Pressure (bar) Constr. rmsd 2.99113e+02 -5.26438e+00 1.92654e-04 DD step 31001499 load imb.: force 18.4% Step Time Lambda 31001500 620030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09635e+03 1.20582e+04 3.61480e+01 5.79250e+01 -9.18017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50845e+04 -1.52353e+04 -1.26873e+05 3.09107e+04 -9.59622e+04 Temperature Pressure (bar) Constr. rmsd 2.95676e+02 -7.27087e+01 1.91468e-04 DD step 31001999 load imb.: force 18.9% Step Time Lambda 31002000 620040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10724e+03 1.24001e+04 2.74346e+01 4.39463e+01 -9.12990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45976e+04 -1.53086e+04 -1.25627e+05 3.10429e+04 -9.45836e+04 Temperature Pressure (bar) Constr. rmsd 2.96941e+02 5.02780e+01 1.91475e-04 DD step 31002499 load imb.: force 16.7% Step Time Lambda 31002500 620050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05167e+03 1.24708e+04 2.77481e+01 8.25149e+01 -9.08755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56940e+04 -1.53902e+04 -1.26327e+05 3.12151e+04 -9.51118e+04 Temperature Pressure (bar) Constr. rmsd 2.98588e+02 -4.88797e+01 1.95304e-04 DD step 31002999 load imb.: force 21.0% Step Time Lambda 31003000 620060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92581e+03 1.22843e+04 2.29513e+01 5.83209e+01 -9.16168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44904e+04 -1.51309e+04 -1.25947e+05 3.12796e+04 -9.46671e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 -8.44149e+01 1.90639e-04 DD step 31003499 load imb.: force 17.8% Step Time Lambda 31003500 620070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92604e+03 1.24085e+04 4.59918e+01 5.33824e+01 -9.11356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47128e+04 -1.52345e+04 -1.25649e+05 3.15967e+04 -9.40523e+04 Temperature Pressure (bar) Constr. rmsd 3.02237e+02 1.08581e+00 2.08207e-04 DD step 31003999 load imb.: force 17.9% Step Time Lambda 31004000 620080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06176e+03 1.23306e+04 1.99734e+01 8.12477e+01 -9.13759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48749e+04 -1.54167e+04 -1.26174e+05 3.15879e+04 -9.45861e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 -1.39615e+01 2.01045e-04 DD step 31004499 load imb.: force 18.3% Step Time Lambda 31004500 620090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08629e+03 1.22113e+04 3.35377e+01 6.79265e+01 -9.13999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50146e+04 -1.52702e+04 -1.26286e+05 3.15252e+04 -9.47604e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 -4.19177e-01 1.99781e-04 DD step 31004999 load imb.: force 17.1% Step Time Lambda 31005000 620100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99119e+03 1.22486e+04 3.83555e+01 6.30382e+01 -9.13748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47752e+04 -1.51743e+04 -1.25983e+05 3.12642e+04 -9.47190e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 5.00496e+01 1.97647e-04 DD step 31005499 load imb.: force 18.2% Step Time Lambda 31005500 620110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13407e+03 1.22943e+04 3.04332e+01 5.59328e+01 -9.10653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51235e+04 -1.52569e+04 -1.25931e+05 3.12323e+04 -9.46987e+04 Temperature Pressure (bar) Constr. rmsd 2.98752e+02 2.88293e+01 1.99531e-04 DD step 31005999 load imb.: force 21.2% Step Time Lambda 31006000 620120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93249e+03 1.26220e+04 1.89236e+01 6.73251e+01 -9.12040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58894e+04 -1.54282e+04 -1.26881e+05 3.20654e+04 -9.48155e+04 Temperature Pressure (bar) Constr. rmsd 3.06721e+02 6.41227e+01 2.13595e-04 DD step 31006499 load imb.: force 17.3% Step Time Lambda 31006500 620130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03143e+03 1.24134e+04 3.14860e+01 5.09332e+01 -9.12504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47970e+04 -1.51129e+04 -1.25633e+05 3.16361e+04 -9.39969e+04 Temperature Pressure (bar) Constr. rmsd 3.02615e+02 1.91073e+01 1.95822e-04 DD step 31006999 load imb.: force 20.1% Step Time Lambda 31007000 620140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09018e+03 1.22378e+04 4.69958e+01 6.50712e+01 -9.09770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44149e+04 -1.52155e+04 -1.25167e+05 3.22430e+04 -9.29243e+04 Temperature Pressure (bar) Constr. rmsd 3.08420e+02 -1.81434e+02 2.07862e-04 DD step 31007499 load imb.: force 18.4% Step Time Lambda 31007500 620150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98732e+03 1.22827e+04 5.43194e+01 6.41940e+01 -9.09603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51742e+04 -1.53227e+04 -1.26069e+05 3.11040e+04 -9.49647e+04 Temperature Pressure (bar) Constr. rmsd 2.97525e+02 5.17421e+01 2.08699e-04 DD step 31007999 load imb.: force 18.3% Step Time Lambda 31008000 620160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15976e+03 1.23014e+04 3.57705e+01 5.36405e+01 -9.14324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49190e+04 -1.54825e+04 -1.26283e+05 3.13224e+04 -9.49610e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 2.50625e+01 2.14482e-04 DD step 31008499 load imb.: force 22.4% Step Time Lambda 31008500 620170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10458e+03 1.23358e+04 4.43644e+01 7.36679e+01 -9.15918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48740e+04 -1.53832e+04 -1.26291e+05 3.18069e+04 -9.44838e+04 Temperature Pressure (bar) Constr. rmsd 3.04248e+02 1.35272e+00 1.93222e-04 DD step 31008999 load imb.: force 22.6% Step Time Lambda 31009000 620180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17838e+03 1.22754e+04 2.55444e+01 7.29671e+01 -9.11900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50226e+04 -1.54310e+04 -1.26091e+05 3.13830e+04 -9.47083e+04 Temperature Pressure (bar) Constr. rmsd 3.00194e+02 2.78563e+01 1.95424e-04 DD step 31009499 load imb.: force 17.1% Step Time Lambda 31009500 620190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05070e+03 1.21999e+04 3.10350e+01 7.25767e+01 -9.08734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50341e+04 -1.52462e+04 -1.25799e+05 3.17590e+04 -9.40405e+04 Temperature Pressure (bar) Constr. rmsd 3.03790e+02 -6.95081e+00 2.03639e-04 DD step 31009999 load imb.: force 22.2% Step Time Lambda 31010000 620200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04812e+03 1.23847e+04 3.46417e+01 6.30024e+01 -9.10858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45382e+04 -1.54349e+04 -1.25529e+05 3.13851e+04 -9.41434e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 -4.31444e+01 1.91731e-04 DD step 31010499 load imb.: force 19.3% Step Time Lambda 31010500 620210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04672e+03 1.22220e+04 3.24820e+01 8.32688e+01 -9.09881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46471e+04 -1.53146e+04 -1.25565e+05 3.17144e+04 -9.38509e+04 Temperature Pressure (bar) Constr. rmsd 3.03363e+02 7.52853e+00 1.98187e-04 DD step 31010999 load imb.: force 18.2% Step Time Lambda 31011000 620220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94486e+03 1.21694e+04 3.48766e+01 6.08712e+01 -9.09998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47149e+04 -1.52352e+04 -1.25740e+05 3.12621e+04 -9.44778e+04 Temperature Pressure (bar) Constr. rmsd 2.99037e+02 2.81053e+01 1.95937e-04 DD step 31011499 load imb.: force 21.7% Step Time Lambda 31011500 620230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06563e+03 1.23063e+04 2.28458e+01 8.79674e+01 -9.09258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45397e+04 -1.52793e+04 -1.25262e+05 3.17365e+04 -9.35255e+04 Temperature Pressure (bar) Constr. rmsd 3.03575e+02 -6.92078e+01 1.89984e-04 DD step 31011999 load imb.: force 17.6% Step Time Lambda 31012000 620240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23924e+03 1.23513e+04 3.50971e+01 4.98392e+01 -9.14781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47826e+04 -1.53203e+04 -1.25906e+05 3.16024e+04 -9.43031e+04 Temperature Pressure (bar) Constr. rmsd 3.02292e+02 -1.20417e+01 2.04329e-04 DD step 31012499 load imb.: force 20.1% Step Time Lambda 31012500 620250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27404e+03 1.22179e+04 2.83386e+01 8.84431e+01 -9.15208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45642e+04 -1.53793e+04 -1.25855e+05 3.15811e+04 -9.42744e+04 Temperature Pressure (bar) Constr. rmsd 3.02089e+02 -7.17375e+01 1.96926e-04 DD step 31012999 load imb.: force 20.9% Step Time Lambda 31013000 620260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98331e+03 1.22656e+04 3.59298e+01 5.86839e+01 -9.07051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48965e+04 -1.53278e+04 -1.25586e+05 3.18077e+04 -9.37782e+04 Temperature Pressure (bar) Constr. rmsd 3.04256e+02 7.04956e+01 2.19193e-04 DD step 31013499 load imb.: force 19.7% Step Time Lambda 31013500 620270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15376e+03 1.22314e+04 3.26467e+01 5.94016e+01 -9.07779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50840e+04 -1.52317e+04 -1.25616e+05 3.17022e+04 -9.39143e+04 Temperature Pressure (bar) Constr. rmsd 3.03247e+02 -5.59007e+01 1.98231e-04 DD step 31013999 load imb.: force 18.4% Step Time Lambda 31014000 620280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09985e+03 1.22539e+04 1.78190e+01 5.54038e+01 -9.08368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49442e+04 -1.52292e+04 -1.25583e+05 3.17883e+04 -9.37948e+04 Temperature Pressure (bar) Constr. rmsd 3.04071e+02 -2.27499e+00 1.93716e-04 DD step 31014499 load imb.: force 18.4% Step Time Lambda 31014500 620290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15849e+03 1.20227e+04 2.88454e+01 7.87460e+01 -9.10302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45264e+04 -1.54228e+04 -1.25691e+05 3.14608e+04 -9.42299e+04 Temperature Pressure (bar) Constr. rmsd 3.00938e+02 1.07858e+01 1.95627e-04 DD step 31014999 load imb.: force 17.5% Step Time Lambda 31015000 620300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98980e+03 1.22756e+04 3.37263e+01 5.76482e+01 -9.12508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52951e+04 -1.54340e+04 -1.26623e+05 3.14383e+04 -9.51849e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 -4.61038e+01 1.91688e-04 DD step 31015499 load imb.: force 19.5% Step Time Lambda 31015500 620310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06172e+03 1.24236e+04 2.23702e+01 4.15845e+01 -9.11147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52268e+04 -1.53604e+04 -1.26153e+05 3.18651e+04 -9.42875e+04 Temperature Pressure (bar) Constr. rmsd 3.04805e+02 -2.19527e+01 2.24821e-04 DD step 31015999 load imb.: force 17.4% Step Time Lambda 31016000 620320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18552e+03 1.23531e+04 4.38700e+01 6.54431e+01 -9.08941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54593e+04 -1.52688e+04 -1.25974e+05 3.16455e+04 -9.43288e+04 Temperature Pressure (bar) Constr. rmsd 3.02705e+02 5.02354e+01 1.83690e-04 DD step 31016499 load imb.: force 16.2% Step Time Lambda 31016500 620330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09345e+03 1.20490e+04 3.71752e+01 5.06922e+01 -9.15255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37732e+04 -1.51445e+04 -1.25213e+05 3.14519e+04 -9.37609e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 2.63403e+01 1.85033e-04 DD step 31016999 load imb.: force 21.9% Step Time Lambda 31017000 620340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14633e+03 1.22678e+04 2.63785e+01 6.24679e+01 -9.16245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48915e+04 -1.53349e+04 -1.26348e+05 3.10783e+04 -9.52696e+04 Temperature Pressure (bar) Constr. rmsd 2.97279e+02 5.52680e+01 1.93881e-04 DD step 31017499 load imb.: force 18.3% Step Time Lambda 31017500 620350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02280e+03 1.22334e+04 2.63842e+01 6.01783e+01 -9.14139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48829e+04 -1.54047e+04 -1.26359e+05 3.14761e+04 -9.48827e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 8.75042e+01 1.93125e-04 DD step 31017999 load imb.: force 19.4% Step Time Lambda 31018000 620360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05576e+03 1.24829e+04 4.24967e+01 6.90764e+01 -9.14419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52589e+04 -1.53035e+04 -1.26354e+05 3.19194e+04 -9.44346e+04 Temperature Pressure (bar) Constr. rmsd 3.05324e+02 -4.84531e+01 1.97422e-04 DD step 31018499 load imb.: force 18.2% Step Time Lambda 31018500 620370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13176e+03 1.23716e+04 2.01001e+01 7.17290e+01 -9.12820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45737e+04 -1.53245e+04 -1.25585e+05 3.12930e+04 -9.42920e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 -9.56770e+01 1.88355e-04 DD step 31018999 load imb.: force 21.0% Step Time Lambda 31019000 620380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95220e+03 1.21804e+04 3.88722e+01 5.50010e+01 -9.13635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52145e+04 -1.52400e+04 -1.26591e+05 3.15663e+04 -9.50252e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 -2.97472e+01 1.99907e-04 DD step 31019499 load imb.: force 22.3% Step Time Lambda 31019500 620390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10885e+03 1.22123e+04 4.19917e+01 7.74618e+01 -9.14694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45379e+04 -1.52434e+04 -1.25810e+05 3.13234e+04 -9.44866e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 -2.70095e+01 1.92588e-04 DD step 31019999 load imb.: force 18.0% Step Time Lambda 31020000 620400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03064e+03 1.23772e+04 4.78583e+01 5.69882e+01 -9.08225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50339e+04 -1.53555e+04 -1.25699e+05 3.15410e+04 -9.41581e+04 Temperature Pressure (bar) Constr. rmsd 3.01705e+02 -8.85235e+01 1.94897e-04 DD step 31020499 load imb.: force 18.7% Step Time Lambda 31020500 620410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09309e+03 1.22116e+04 3.32510e+01 6.65095e+01 -9.12238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44505e+04 -1.51930e+04 -1.25463e+05 3.18161e+04 -9.36468e+04 Temperature Pressure (bar) Constr. rmsd 3.04336e+02 -8.96587e+00 2.09979e-04 DD step 31020999 load imb.: force 20.5% Step Time Lambda 31021000 620420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03829e+03 1.22162e+04 3.19873e+01 9.09670e+01 -9.11134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48359e+04 -1.52865e+04 -1.25858e+05 3.15120e+04 -9.43463e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 -7.68660e+01 1.87071e-04 DD step 31021499 load imb.: force 20.1% Step Time Lambda 31021500 620430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14051e+03 1.24777e+04 5.78870e+01 7.63775e+01 -9.14052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51796e+04 -1.52698e+04 -1.26102e+05 3.14283e+04 -9.46738e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 1.45571e+01 2.04287e-04 DD step 31021999 load imb.: force 21.2% Step Time Lambda 31022000 620440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04386e+03 1.22139e+04 3.10550e+01 3.64690e+01 -9.12099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46470e+04 -1.51947e+04 -1.25726e+05 3.14565e+04 -9.42698e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 8.66779e+01 2.11387e-04 DD step 31022499 load imb.: force 17.9% Step Time Lambda 31022500 620450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18778e+03 1.23270e+04 2.66264e+01 7.90506e+01 -9.10602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57558e+04 -1.52551e+04 -1.26451e+05 3.12476e+04 -9.52030e+04 Temperature Pressure (bar) Constr. rmsd 2.98898e+02 2.32055e+01 2.06693e-04 DD step 31022999 load imb.: force 16.9% Step Time Lambda 31023000 620460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05531e+03 1.18610e+04 2.71862e+01 6.79662e+01 -9.08482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44578e+04 -1.50136e+04 -1.25308e+05 3.12279e+04 -9.40802e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 -3.87634e+00 1.95623e-04 DD step 31023499 load imb.: force 18.6% Step Time Lambda 31023500 620470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03133e+03 1.21758e+04 4.87150e+01 5.59104e+01 -9.07040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44090e+04 -1.52235e+04 -1.25025e+05 3.16575e+04 -9.33672e+04 Temperature Pressure (bar) Constr. rmsd 3.02819e+02 2.30406e+01 1.98661e-04 DD step 31023999 load imb.: force 20.3% Step Time Lambda 31024000 620480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09703e+03 1.20939e+04 2.47613e+01 6.01431e+01 -9.17339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41570e+04 -1.51326e+04 -1.25748e+05 3.14848e+04 -9.42630e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 1.32531e+01 1.92750e-04 DD step 31024499 load imb.: force 19.4% Step Time Lambda 31024500 620490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12972e+03 1.22532e+04 1.65375e+01 5.66601e+01 -9.07376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54139e+04 -1.54159e+04 -1.26111e+05 3.14495e+04 -9.46617e+04 Temperature Pressure (bar) Constr. rmsd 3.00830e+02 4.01681e+01 1.99698e-04 DD step 31024999 load imb.: force 16.9% Step Time Lambda 31025000 620500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96137e+03 1.23100e+04 3.07758e+01 7.56391e+01 -9.04966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51729e+04 -1.52968e+04 -1.25589e+05 3.17605e+04 -9.38281e+04 Temperature Pressure (bar) Constr. rmsd 3.03804e+02 -3.50126e+01 1.99687e-04 DD step 31025499 load imb.: force 23.7% Step Time Lambda 31025500 620510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07608e+03 1.21600e+04 3.52918e+01 5.04746e+01 -9.09743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53031e+04 -1.52940e+04 -1.26250e+05 3.12819e+04 -9.49677e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 5.12709e+00 1.92328e-04 DD step 31025999 load imb.: force 19.6% Step Time Lambda 31026000 620520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12090e+03 1.23244e+04 2.61484e+01 5.44746e+01 -9.11605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51950e+04 -1.53122e+04 -1.26142e+05 3.15996e+04 -9.45422e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 4.49349e+01 1.93148e-04 DD step 31026499 load imb.: force 20.7% Step Time Lambda 31026500 620530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03696e+03 1.23023e+04 3.11709e+01 5.91202e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49902e+04 -1.51872e+04 -1.26024e+05 3.15556e+04 -9.44688e+04 Temperature Pressure (bar) Constr. rmsd 3.01845e+02 5.05095e+01 1.92239e-04 DD step 31026999 load imb.: force 20.0% Step Time Lambda 31027000 620540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91080e+03 1.22502e+04 1.72865e+01 6.52565e+01 -9.05711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47229e+04 -1.52657e+04 -1.25316e+05 3.12431e+04 -9.40731e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 -5.78676e+01 1.91709e-04 DD step 31027499 load imb.: force 22.1% Step Time Lambda 31027500 620550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14099e+03 1.22214e+04 4.36039e+01 6.41537e+01 -9.10643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48055e+04 -1.52089e+04 -1.25609e+05 3.12417e+04 -9.43668e+04 Temperature Pressure (bar) Constr. rmsd 2.98842e+02 1.74057e+01 1.96186e-04 DD step 31027999 load imb.: force 20.6% Step Time Lambda 31028000 620560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13428e+03 1.21498e+04 2.68511e+01 6.14260e+01 -9.11114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48883e+04 -1.54216e+04 -1.26049e+05 3.13851e+04 -9.46639e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 -7.87811e+01 1.90645e-04 DD step 31028499 load imb.: force 17.1% Step Time Lambda 31028500 620570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00813e+03 1.20970e+04 2.01550e+01 5.30217e+01 -9.08361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44302e+04 -1.51029e+04 -1.25191e+05 3.16000e+04 -9.35909e+04 Temperature Pressure (bar) Constr. rmsd 3.02270e+02 4.36001e+01 1.93846e-04 DD step 31028999 load imb.: force 21.0% Step Time Lambda 31029000 620580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91902e+03 1.21308e+04 2.47565e+01 5.48370e+01 -9.15036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44235e+04 -1.51777e+04 -1.25975e+05 3.16448e+04 -9.43306e+04 Temperature Pressure (bar) Constr. rmsd 3.02698e+02 -3.40248e+01 2.00026e-04 DD step 31029499 load imb.: force 18.1% Step Time Lambda 31029500 620590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06796e+03 1.21809e+04 1.97709e+01 5.02480e+01 -9.15691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46497e+04 -1.53625e+04 -1.26262e+05 3.12445e+04 -9.50179e+04 Temperature Pressure (bar) Constr. rmsd 2.98868e+02 6.22282e+01 1.92170e-04 DD step 31029999 load imb.: force 19.3% Step Time Lambda 31030000 620600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11545e+03 1.19946e+04 3.38283e+01 8.00635e+01 -9.14717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45073e+04 -1.51556e+04 -1.25911e+05 3.06351e+04 -9.52756e+04 Temperature Pressure (bar) Constr. rmsd 2.93040e+02 -6.30348e+01 1.88154e-04 DD step 31030499 load imb.: force 17.7% Step Time Lambda 31030500 620610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10924e+03 1.20655e+04 2.77370e+01 6.69485e+01 -9.14270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47181e+04 -1.51297e+04 -1.26005e+05 3.08063e+04 -9.51992e+04 Temperature Pressure (bar) Constr. rmsd 2.94677e+02 -4.10209e+01 1.83423e-04 DD step 31030999 load imb.: force 20.3% Step Time Lambda 31031000 620620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11369e+03 1.21884e+04 3.45662e+01 8.89127e+01 -9.12277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47707e+04 -1.52598e+04 -1.25833e+05 3.13851e+04 -9.44475e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 -2.42762e+01 1.93360e-04 DD step 31031499 load imb.: force 19.1% Step Time Lambda 31031500 620630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12757e+03 1.24791e+04 2.88224e+01 7.07601e+01 -9.16168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47388e+04 -1.54108e+04 -1.26060e+05 3.10788e+04 -9.49813e+04 Temperature Pressure (bar) Constr. rmsd 2.97284e+02 -1.01030e+01 1.98741e-04 DD step 31031999 load imb.: force 16.1% Step Time Lambda 31032000 620640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06286e+03 1.22522e+04 2.55016e+01 7.88004e+01 -9.07852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51259e+04 -1.52623e+04 -1.25754e+05 3.12406e+04 -9.45134e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 -2.81802e+01 1.95012e-04 DD step 31032499 load imb.: force 19.6% Step Time Lambda 31032500 620650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17414e+03 1.25089e+04 3.56961e+01 6.54551e+01 -9.09295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46026e+04 -1.54345e+04 -1.25182e+05 3.09669e+04 -9.42155e+04 Temperature Pressure (bar) Constr. rmsd 2.96214e+02 -1.57372e+01 2.03850e-04 DD step 31032999 load imb.: force 22.9% Step Time Lambda 31033000 620660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11778e+03 1.22180e+04 3.68427e+01 7.31281e+01 -9.15005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44249e+04 -1.52285e+04 -1.25708e+05 3.12078e+04 -9.45004e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 -8.36574e+01 2.03142e-04 DD step 31033499 load imb.: force 21.6% Step Time Lambda 31033500 620670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14973e+03 1.23264e+04 2.67267e+01 7.26152e+01 -9.10924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51559e+04 -1.53100e+04 -1.25983e+05 3.11847e+04 -9.47982e+04 Temperature Pressure (bar) Constr. rmsd 2.98297e+02 1.07873e+01 1.85473e-04 DD step 31033999 load imb.: force 18.5% Step Time Lambda 31034000 620680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14662e+03 1.21770e+04 2.24583e+01 5.51007e+01 -9.11151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46750e+04 -1.53240e+04 -1.25713e+05 3.15206e+04 -9.41923e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 5.10832e+01 1.89139e-04 DD step 31034499 load imb.: force 19.5% Step Time Lambda 31034500 620690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19283e+03 1.21891e+04 2.84496e+01 6.26007e+01 -9.14371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45667e+04 -1.52512e+04 -1.25782e+05 3.19822e+04 -9.37998e+04 Temperature Pressure (bar) Constr. rmsd 3.05925e+02 6.30596e+01 1.97576e-04 DD step 31034999 load imb.: force 19.6% Step Time Lambda 31035000 620700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16962e+03 1.23055e+04 1.99897e+01 4.43302e+01 -9.09079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49402e+04 -1.52947e+04 -1.25603e+05 3.16757e+04 -9.39276e+04 Temperature Pressure (bar) Constr. rmsd 3.02994e+02 2.40481e+00 2.01220e-04 DD step 31035499 load imb.: force 17.8% Step Time Lambda 31035500 620710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11613e+03 1.21243e+04 2.43941e+01 4.66286e+01 -9.04250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46479e+04 -1.52445e+04 -1.25006e+05 3.19480e+04 -9.30579e+04 Temperature Pressure (bar) Constr. rmsd 3.05598e+02 2.72430e+01 2.06634e-04 DD step 31035999 load imb.: force 18.4% Step Time Lambda 31036000 620720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20402e+03 1.21937e+04 3.93841e+01 7.79483e+01 -9.12222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49331e+04 -1.53287e+04 -1.25969e+05 3.13293e+04 -9.46396e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 1.01381e+02 2.01802e-04 DD step 31036499 load imb.: force 18.4% Step Time Lambda 31036500 620730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14257e+03 1.22940e+04 2.76047e+01 9.62453e+01 -9.08586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52588e+04 -1.52707e+04 -1.25828e+05 3.14930e+04 -9.43347e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 7.54429e+01 1.87070e-04 DD step 31036999 load imb.: force 22.3% Step Time Lambda 31037000 620740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16314e+03 1.21045e+04 2.28938e+01 6.77529e+01 -9.07309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50202e+04 -1.52764e+04 -1.25669e+05 3.14299e+04 -9.42394e+04 Temperature Pressure (bar) Constr. rmsd 3.00642e+02 -4.30332e+00 1.97887e-04 DD step 31037499 load imb.: force 20.1% Step Time Lambda 31037500 620750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19058e+03 1.23753e+04 3.59291e+01 7.61791e+01 -9.11412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47675e+04 -1.53360e+04 -1.25567e+05 3.16561e+04 -9.39106e+04 Temperature Pressure (bar) Constr. rmsd 3.02806e+02 6.46743e+01 1.89584e-04 DD step 31037999 load imb.: force 18.5% Step Time Lambda 31038000 620760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07918e+03 1.24642e+04 2.88933e+01 6.19250e+01 -9.13276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54750e+04 -1.54133e+04 -1.26582e+05 3.14261e+04 -9.51556e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 6.94320e+01 1.97202e-04 DD step 31038499 load imb.: force 16.8% Step Time Lambda 31038500 620770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01703e+03 1.21166e+04 2.25655e+01 5.41174e+01 -9.08158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51913e+04 -1.52263e+04 -1.26023e+05 3.17713e+04 -9.42517e+04 Temperature Pressure (bar) Constr. rmsd 3.03908e+02 -4.70816e+00 2.03121e-04 DD step 31038999 load imb.: force 19.7% Step Time Lambda 31039000 620780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05143e+03 1.23485e+04 3.91168e+01 7.20223e+01 -9.17206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51085e+04 -1.52570e+04 -1.26575e+05 3.12546e+04 -9.53204e+04 Temperature Pressure (bar) Constr. rmsd 2.98966e+02 4.01064e+01 1.98739e-04 DD step 31039499 load imb.: force 19.0% Step Time Lambda 31039500 620790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09981e+03 1.19820e+04 2.81838e+01 8.27235e+01 -9.12160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43571e+04 -1.51804e+04 -1.25561e+05 3.11492e+04 -9.44116e+04 Temperature Pressure (bar) Constr. rmsd 2.97957e+02 -5.78808e+01 1.93003e-04 DD step 31039999 load imb.: force 18.2% Step Time Lambda 31040000 620800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96487e+03 1.22386e+04 3.10569e+01 5.73310e+01 -9.09480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45516e+04 -1.51768e+04 -1.25385e+05 3.08331e+04 -9.45515e+04 Temperature Pressure (bar) Constr. rmsd 2.94933e+02 -1.89808e+01 1.87116e-04 DD step 31040499 load imb.: force 20.3% Step Time Lambda 31040500 620810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15419e+03 1.22764e+04 3.32217e+01 6.73109e+01 -9.18316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42331e+04 -1.52936e+04 -1.25827e+05 3.10184e+04 -9.48087e+04 Temperature Pressure (bar) Constr. rmsd 2.96706e+02 -4.64126e+01 1.91393e-04 DD step 31040999 load imb.: force 19.8% Step Time Lambda 31041000 620820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08142e+03 1.24158e+04 3.00009e+01 8.24011e+01 -9.13390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49068e+04 -1.52591e+04 -1.25895e+05 3.15140e+04 -9.43813e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 -1.12300e+01 1.97729e-04 DD step 31041499 load imb.: force 17.9% Step Time Lambda 31041500 620830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99377e+03 1.23248e+04 3.71879e+01 6.14610e+01 -9.07567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45475e+04 -1.52749e+04 -1.25162e+05 3.13004e+04 -9.38615e+04 Temperature Pressure (bar) Constr. rmsd 2.99403e+02 -2.60010e+01 1.99927e-04 DD step 31041999 load imb.: force 17.6% Step Time Lambda 31042000 620840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14236e+03 1.22269e+04 2.09003e+01 6.21440e+01 -9.12989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45951e+04 -1.52389e+04 -1.25681e+05 3.16633e+04 -9.40173e+04 Temperature Pressure (bar) Constr. rmsd 3.02875e+02 -7.65784e+01 1.98326e-04 DD step 31042499 load imb.: force 20.3% Step Time Lambda 31042500 620850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29382e+03 1.23212e+04 2.13332e+01 5.69650e+01 -9.14735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50421e+04 -1.53758e+04 -1.26198e+05 3.15684e+04 -9.46296e+04 Temperature Pressure (bar) Constr. rmsd 3.01968e+02 4.99213e+01 2.00461e-04 DD step 31042999 load imb.: force 18.3% Step Time Lambda 31043000 620860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22889e+03 1.21624e+04 4.08784e+01 4.62663e+01 -9.06850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52373e+04 -1.52555e+04 -1.25699e+05 3.08292e+04 -9.48701e+04 Temperature Pressure (bar) Constr. rmsd 2.94897e+02 1.84901e+02 1.91596e-04 DD step 31043499 load imb.: force 19.0% Step Time Lambda 31043500 620870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21533e+03 1.20676e+04 2.42375e+01 7.71551e+01 -9.18787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43733e+04 -1.52514e+04 -1.26119e+05 3.11711e+04 -9.49480e+04 Temperature Pressure (bar) Constr. rmsd 2.98166e+02 5.54830e+01 1.90778e-04 DD step 31043999 load imb.: force 17.3% Step Time Lambda 31044000 620880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30782e+03 1.20285e+04 3.03190e+01 6.75069e+01 -9.08032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48564e+04 -1.52026e+04 -1.25428e+05 3.11643e+04 -9.42637e+04 Temperature Pressure (bar) Constr. rmsd 2.98102e+02 -1.00926e+02 1.92126e-04 DD step 31044499 load imb.: force 16.6% Step Time Lambda 31044500 620890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25442e+03 1.21524e+04 1.77144e+01 6.58258e+01 -9.09873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54379e+04 -1.52858e+04 -1.26221e+05 3.15710e+04 -9.46496e+04 Temperature Pressure (bar) Constr. rmsd 3.01992e+02 2.82187e+01 2.00404e-04 DD step 31044999 load imb.: force 19.0% Step Time Lambda 31045000 620900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31973e+03 1.21437e+04 3.85436e+01 7.56307e+01 -9.16849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45617e+04 -1.52998e+04 -1.25969e+05 3.12204e+04 -9.47483e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 -5.54135e+01 2.02841e-04 DD step 31045499 load imb.: force 17.8% Step Time Lambda 31045500 620910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08552e+03 1.23934e+04 2.91055e+01 9.26577e+01 -9.11023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47886e+04 -1.54655e+04 -1.25756e+05 3.14696e+04 -9.42862e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 -2.26434e+01 2.02483e-04 DD step 31045999 load imb.: force 18.0% Step Time Lambda 31046000 620920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23408e+03 1.21389e+04 2.80787e+01 6.65340e+01 -9.12761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46895e+04 -1.51909e+04 -1.25689e+05 3.15130e+04 -9.41759e+04 Temperature Pressure (bar) Constr. rmsd 3.01438e+02 6.87292e+01 1.97295e-04 DD step 31046499 load imb.: force 17.6% Step Time Lambda 31046500 620930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16850e+03 1.23283e+04 3.21934e+01 6.47308e+01 -9.12981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49019e+04 -1.52782e+04 -1.25885e+05 3.11210e+04 -9.47635e+04 Temperature Pressure (bar) Constr. rmsd 2.97688e+02 -2.42947e+01 1.99354e-04 DD step 31046999 load imb.: force 18.0% Step Time Lambda 31047000 620940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27006e+03 1.22307e+04 3.42262e+01 5.51392e+01 -9.06758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57547e+04 -1.54084e+04 -1.26249e+05 3.10761e+04 -9.51726e+04 Temperature Pressure (bar) Constr. rmsd 2.97258e+02 3.95910e+01 1.94287e-04 DD step 31047499 load imb.: force 20.8% Step Time Lambda 31047500 620950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16421e+03 1.23775e+04 3.28525e+01 6.28155e+01 -9.04621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49733e+04 -1.52837e+04 -1.25082e+05 3.14087e+04 -9.36730e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 3.74755e+01 1.95867e-04 DD step 31047999 load imb.: force 17.1% Step Time Lambda 31048000 620960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23057e+03 1.23896e+04 5.39550e+01 6.03913e+01 -9.15497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48408e+04 -1.54386e+04 -1.26095e+05 3.11895e+04 -9.49052e+04 Temperature Pressure (bar) Constr. rmsd 2.98343e+02 7.17601e+01 1.93786e-04 DD step 31048499 load imb.: force 18.3% Step Time Lambda 31048500 620970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22805e+03 1.20135e+04 2.91736e+01 6.09742e+01 -9.07517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47603e+04 -1.51971e+04 -1.25377e+05 3.12530e+04 -9.41244e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 6.01172e+01 1.96276e-04 DD step 31048999 load imb.: force 19.7% Step Time Lambda 31049000 620980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17284e+03 1.21691e+04 2.61273e+01 7.41834e+01 -9.08264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47052e+04 -1.53347e+04 -1.25424e+05 3.12009e+04 -9.42231e+04 Temperature Pressure (bar) Constr. rmsd 2.98452e+02 -1.41790e+01 1.98374e-04 DD step 31049499 load imb.: force 18.8% Step Time Lambda 31049500 620990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11993e+03 1.22163e+04 2.48984e+01 6.22164e+01 -9.14939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47845e+04 -1.53202e+04 -1.26175e+05 3.16714e+04 -9.45040e+04 Temperature Pressure (bar) Constr. rmsd 3.02952e+02 8.14470e+01 1.82311e-04 DD step 31049999 load imb.: force 19.9% Step Time Lambda 31050000 621000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19231e+03 1.22494e+04 3.03486e+01 7.24476e+01 -9.15632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41839e+04 -1.52766e+04 -1.25479e+05 3.18623e+04 -9.36168e+04 Temperature Pressure (bar) Constr. rmsd 3.04779e+02 -8.20336e+01 1.95968e-04 DD step 31050499 load imb.: force 22.3% Step Time Lambda 31050500 621010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10062e+03 1.23372e+04 3.39578e+01 6.99168e+01 -9.12167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50113e+04 -1.53545e+04 -1.26041e+05 3.17317e+04 -9.43091e+04 Temperature Pressure (bar) Constr. rmsd 3.03529e+02 -1.22592e+02 1.94428e-04 DD step 31050999 load imb.: force 17.4% Step Time Lambda 31051000 621020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18266e+03 1.21302e+04 2.98794e+01 4.60842e+01 -9.09341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50399e+04 -1.52663e+04 -1.25851e+05 3.14852e+04 -9.43663e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 2.59637e+01 1.86219e-04 DD step 31051499 load imb.: force 18.2% Step Time Lambda 31051500 621030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26681e+03 1.23546e+04 3.73871e+01 4.80962e+01 -9.12226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47504e+04 -1.53974e+04 -1.25663e+05 3.19505e+04 -9.37130e+04 Temperature Pressure (bar) Constr. rmsd 3.05622e+02 5.84359e+00 1.94699e-04 DD step 31051999 load imb.: force 17.3% Step Time Lambda 31052000 621040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21240e+03 1.22131e+04 3.24896e+01 6.51259e+01 -9.11834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47127e+04 -1.53064e+04 -1.25679e+05 3.18305e+04 -9.38490e+04 Temperature Pressure (bar) Constr. rmsd 3.04474e+02 -1.73248e+01 2.03786e-04 DD step 31052499 load imb.: force 20.0% Step Time Lambda 31052500 621050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22505e+03 1.24687e+04 2.87581e+01 4.64248e+01 -9.11476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50102e+04 -1.54547e+04 -1.25844e+05 3.11510e+04 -9.46926e+04 Temperature Pressure (bar) Constr. rmsd 2.97975e+02 2.82721e+01 2.01206e-04 DD step 31052999 load imb.: force 19.4% Step Time Lambda 31053000 621060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91891e+03 1.20147e+04 3.48472e+01 6.04745e+01 -9.05612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48897e+04 -1.51594e+04 -1.25581e+05 3.13868e+04 -9.41945e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 1.09575e+01 1.94360e-04 DD step 31053499 load imb.: force 24.1% Step Time Lambda 31053500 621070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04783e+03 1.22455e+04 2.54269e+01 4.33056e+01 -9.14528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44877e+04 -1.55220e+04 -1.26100e+05 3.13796e+04 -9.47209e+04 Temperature Pressure (bar) Constr. rmsd 3.00161e+02 -6.39445e+01 1.83411e-04 DD step 31053999 load imb.: force 17.1% Step Time Lambda 31054000 621080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10407e+03 1.20588e+04 3.77444e+01 6.64582e+01 -9.05959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48236e+04 -1.52266e+04 -1.25379e+05 3.15339e+04 -9.38451e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 7.03206e+00 1.98174e-04 DD step 31054499 load imb.: force 20.8% Step Time Lambda 31054500 621090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00638e+03 1.19459e+04 2.91552e+01 4.73851e+01 -9.10808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40403e+04 -1.50769e+04 -1.25169e+05 3.14691e+04 -9.37001e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 -2.55271e+01 1.97452e-04 DD step 31054999 load imb.: force 19.6% Step Time Lambda 31055000 621100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17701e+03 1.20922e+04 4.47972e+01 5.77816e+01 -9.11683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43869e+04 -1.51383e+04 -1.25322e+05 3.14074e+04 -9.39142e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 2.52189e-01 1.92009e-04 DD step 31055499 load imb.: force 17.2% Step Time Lambda 31055500 621110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24806e+03 1.22967e+04 2.79328e+01 6.16817e+01 -9.11495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53139e+04 -1.54306e+04 -1.26260e+05 3.13200e+04 -9.49396e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 -4.61293e+00 1.94229e-04 DD step 31055999 load imb.: force 19.5% Step Time Lambda 31056000 621120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05435e+03 1.22419e+04 3.13920e+01 5.40109e+01 -9.15839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51588e+04 -1.53903e+04 -1.26751e+05 3.11780e+04 -9.55734e+04 Temperature Pressure (bar) Constr. rmsd 2.98232e+02 -7.96151e+00 1.97344e-04 DD step 31056499 load imb.: force 17.7% Step Time Lambda 31056500 621130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29095e+03 1.21875e+04 3.83463e+01 5.93128e+01 -9.07930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54576e+04 -1.54545e+04 -1.26129e+05 3.13170e+04 -9.48120e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 4.29364e+01 1.92814e-04 DD step 31056999 load imb.: force 20.4% Step Time Lambda 31057000 621140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89228e+03 1.21084e+04 2.40882e+01 8.63185e+01 -9.10920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47102e+04 -1.51204e+04 -1.25812e+05 3.11884e+04 -9.46232e+04 Temperature Pressure (bar) Constr. rmsd 2.98333e+02 3.47785e+00 1.88016e-04 DD step 31057499 load imb.: force 17.6% Step Time Lambda 31057500 621150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95481e+03 1.23401e+04 3.55205e+01 5.10743e+01 -9.10957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44867e+04 -1.53508e+04 -1.25552e+05 3.16995e+04 -9.38521e+04 Temperature Pressure (bar) Constr. rmsd 3.03222e+02 2.10456e+01 1.92213e-04 DD step 31057999 load imb.: force 17.9% Step Time Lambda 31058000 621160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19353e+03 1.24249e+04 3.75479e+01 6.08788e+01 -9.12840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47145e+04 -1.53610e+04 -1.25643e+05 3.13697e+04 -9.42730e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 -5.06224e+01 1.95156e-04 DD step 31058499 load imb.: force 17.1% Step Time Lambda 31058500 621170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08233e+03 1.22743e+04 3.41733e+01 7.23961e+01 -9.11586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51576e+04 -1.52666e+04 -1.26120e+05 3.14837e+04 -9.46359e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 1.89342e+01 1.93081e-04 DD step 31058999 load imb.: force 17.8% Step Time Lambda 31059000 621180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13620e+03 1.20969e+04 2.82819e+01 7.33832e+01 -9.14400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43127e+04 -1.51815e+04 -1.25599e+05 3.17178e+04 -9.38816e+04 Temperature Pressure (bar) Constr. rmsd 3.03397e+02 -1.28136e+01 1.84579e-04 DD step 31059499 load imb.: force 19.0% Step Time Lambda 31059500 621190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08433e+03 1.22773e+04 2.84650e+01 3.88007e+01 -9.11305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49576e+04 -1.51973e+04 -1.25856e+05 3.14206e+04 -9.44359e+04 Temperature Pressure (bar) Constr. rmsd 3.00554e+02 4.38181e+01 2.03846e-04 DD step 31059999 load imb.: force 19.5% Step Time Lambda 31060000 621200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99565e+03 1.21602e+04 2.06253e+01 5.39098e+01 -9.17168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43393e+04 -1.52280e+04 -1.26054e+05 3.09182e+04 -9.51356e+04 Temperature Pressure (bar) Constr. rmsd 2.95748e+02 -4.83895e+00 1.90533e-04 DD step 31060499 load imb.: force 17.4% Step Time Lambda 31060500 621210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12376e+03 1.23262e+04 4.53823e+01 3.61245e+01 -9.11291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48765e+04 -1.53434e+04 -1.25818e+05 3.13192e+04 -9.44983e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 5.66769e+01 1.94590e-04 DD step 31060999 load imb.: force 20.9% Step Time Lambda 31061000 621220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98045e+03 1.22854e+04 2.47011e+01 7.41590e+01 -9.08624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51465e+04 -1.53327e+04 -1.25977e+05 3.12022e+04 -9.47746e+04 Temperature Pressure (bar) Constr. rmsd 2.98465e+02 -1.12130e+01 1.97497e-04 DD step 31061499 load imb.: force 19.7% Step Time Lambda 31061500 621230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95413e+03 1.23815e+04 3.49050e+01 5.78375e+01 -9.13209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48602e+04 -1.53391e+04 -1.26092e+05 3.13507e+04 -9.47411e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 -2.81347e+01 2.00123e-04 DD step 31061999 load imb.: force 19.8% Step Time Lambda 31062000 621240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32133e+03 1.20661e+04 4.93453e+01 8.18284e+01 -9.11033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47919e+04 -1.53449e+04 -1.25721e+05 3.16941e+04 -9.40274e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 -3.49340e+01 1.98796e-04 DD step 31062499 load imb.: force 18.9% Step Time Lambda 31062500 621250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03394e+03 1.24950e+04 3.80462e+01 5.76769e+01 -9.13518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57684e+04 -1.53475e+04 -1.26843e+05 3.15802e+04 -9.52628e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 6.47466e+00 1.89909e-04 DD step 31062999 load imb.: force 20.5% Step Time Lambda 31063000 621260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18679e+03 1.23305e+04 2.28580e+01 8.31505e+01 -9.08573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46843e+04 -1.53032e+04 -1.25221e+05 3.16786e+04 -9.35429e+04 Temperature Pressure (bar) Constr. rmsd 3.03021e+02 -4.32615e+01 1.86951e-04 DD step 31063499 load imb.: force 19.7% Step Time Lambda 31063500 621270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95417e+03 1.20974e+04 4.61989e+01 5.48032e+01 -9.09800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48006e+04 -1.52991e+04 -1.25927e+05 3.13367e+04 -9.45905e+04 Temperature Pressure (bar) Constr. rmsd 2.99751e+02 -1.14212e+00 1.82476e-04 DD step 31063999 load imb.: force 18.5% Step Time Lambda 31064000 621280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03970e+03 1.23621e+04 3.43344e+01 7.09835e+01 -9.06223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48358e+04 -1.52062e+04 -1.25157e+05 3.12039e+04 -9.39533e+04 Temperature Pressure (bar) Constr. rmsd 2.98481e+02 6.72215e+00 1.94533e-04 DD step 31064499 load imb.: force 20.0% Step Time Lambda 31064500 621290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93852e+03 1.21451e+04 3.34377e+01 5.44668e+01 -9.14494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45413e+04 -1.51064e+04 -1.25926e+05 3.16590e+04 -9.42665e+04 Temperature Pressure (bar) Constr. rmsd 3.02834e+02 4.54886e+01 1.97797e-04 DD step 31064999 load imb.: force 19.1% Step Time Lambda 31065000 621300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21364e+03 1.25538e+04 2.67316e+01 6.51088e+01 -9.11906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55706e+04 -1.54752e+04 -1.26377e+05 3.10622e+04 -9.53149e+04 Temperature Pressure (bar) Constr. rmsd 2.97125e+02 8.87964e+01 1.87389e-04 DD step 31065499 load imb.: force 20.1% Step Time Lambda 31065500 621310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83323e+03 1.22599e+04 4.30304e+01 5.03876e+01 -9.07327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49454e+04 -1.51834e+04 -1.25675e+05 3.13156e+04 -9.43593e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 -9.85652e+00 1.92113e-04 DD step 31065999 load imb.: force 22.1% Step Time Lambda 31066000 621320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17443e+03 1.23424e+04 2.43736e+01 5.35099e+01 -9.15839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47260e+04 -1.54716e+04 -1.26187e+05 3.14699e+04 -9.47169e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 -5.83160e+00 1.93899e-04 DD step 31066499 load imb.: force 19.1% Step Time Lambda 31066500 621330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85819e+03 1.21230e+04 3.91578e+01 5.76509e+01 -9.11776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44412e+04 -1.52068e+04 -1.25748e+05 3.12052e+04 -9.45424e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 -6.33261e+01 1.90857e-04 DD step 31066999 load imb.: force 19.2% Step Time Lambda 31067000 621340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05050e+03 1.22469e+04 3.10760e+01 5.89898e+01 -9.09931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46063e+04 -1.52827e+04 -1.25495e+05 3.12418e+04 -9.42528e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 6.81032e+01 1.96028e-04 DD step 31067499 load imb.: force 19.7% Step Time Lambda 31067500 621350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95623e+03 1.22652e+04 2.41495e+01 8.96681e+01 -9.08591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48455e+04 -1.52736e+04 -1.25643e+05 3.18583e+04 -9.37847e+04 Temperature Pressure (bar) Constr. rmsd 3.04740e+02 1.43322e+01 1.91064e-04 DD step 31067999 load imb.: force 17.3% Step Time Lambda 31068000 621360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08189e+03 1.22368e+04 2.14832e+01 4.13805e+01 -9.11998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51255e+04 -1.54159e+04 -1.26360e+05 3.15886e+04 -9.47710e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 1.10472e+01 2.01013e-04 DD step 31068499 load imb.: force 19.3% Step Time Lambda 31068500 621370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97237e+03 1.23052e+04 4.16693e+01 6.77075e+01 -9.09549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47854e+04 -1.52674e+04 -1.25621e+05 3.12113e+04 -9.44094e+04 Temperature Pressure (bar) Constr. rmsd 2.98552e+02 1.31615e+02 1.95069e-04 DD step 31068999 load imb.: force 22.9% Step Time Lambda 31069000 621380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00158e+03 1.23002e+04 3.93007e+01 5.83631e+01 -9.13745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50768e+04 -1.53146e+04 -1.26366e+05 3.11037e+04 -9.52627e+04 Temperature Pressure (bar) Constr. rmsd 2.97522e+02 -1.00343e+01 1.91033e-04 DD step 31069499 load imb.: force 21.1% Step Time Lambda 31069500 621390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97079e+03 1.19761e+04 3.03951e+01 6.71715e+01 -9.12506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41659e+04 -1.51298e+04 -1.25502e+05 3.14541e+04 -9.40477e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 -2.45675e+01 1.95420e-04 DD step 31069999 load imb.: force 17.9% Step Time Lambda 31070000 621400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99052e+03 1.22207e+04 3.32934e+01 5.58762e+01 -9.13396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48708e+04 -1.53107e+04 -1.26221e+05 3.10450e+04 -9.51757e+04 Temperature Pressure (bar) Constr. rmsd 2.96961e+02 -5.65711e+00 1.93164e-04 DD step 31070499 load imb.: force 21.0% Step Time Lambda 31070500 621410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16648e+03 1.24794e+04 2.57284e+01 5.19556e+01 -9.09255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51264e+04 -1.54188e+04 -1.25747e+05 3.14745e+04 -9.42726e+04 Temperature Pressure (bar) Constr. rmsd 3.01069e+02 -1.04016e+01 2.00911e-04 DD step 31070999 load imb.: force 19.0% Step Time Lambda 31071000 621420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04141e+03 1.21393e+04 3.75575e+01 6.18915e+01 -9.11519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48693e+04 -1.51521e+04 -1.25893e+05 3.11712e+04 -9.47220e+04 Temperature Pressure (bar) Constr. rmsd 2.98167e+02 1.22156e+02 1.89663e-04 DD step 31071499 load imb.: force 18.3% Step Time Lambda 31071500 621430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93174e+03 1.20304e+04 3.29254e+01 7.68578e+01 -9.14549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46399e+04 -1.51278e+04 -1.26151e+05 3.10332e+04 -9.51175e+04 Temperature Pressure (bar) Constr. rmsd 2.96847e+02 -5.71486e+00 1.94597e-04 DD step 31071999 load imb.: force 19.9% Step Time Lambda 31072000 621440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89362e+03 1.21573e+04 3.12326e+01 6.80308e+01 -9.14684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40619e+04 -1.52158e+04 -1.25596e+05 3.14712e+04 -9.41248e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 -3.40707e+01 1.99014e-04 DD step 31072499 load imb.: force 23.1% Step Time Lambda 31072500 621450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92947e+03 1.24169e+04 1.98240e+01 8.01444e+01 -9.12037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56034e+04 -1.54024e+04 -1.26763e+05 3.10253e+04 -9.57379e+04 Temperature Pressure (bar) Constr. rmsd 2.96773e+02 3.23346e+01 1.84807e-04 DD step 31072999 load imb.: force 18.3% Step Time Lambda 31073000 621460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06445e+03 1.24304e+04 2.95716e+01 6.39611e+01 -9.10574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53156e+04 -1.53936e+04 -1.26178e+05 3.09196e+04 -9.52585e+04 Temperature Pressure (bar) Constr. rmsd 2.95761e+02 1.14696e+02 1.95142e-04 DD step 31073499 load imb.: force 22.1% Step Time Lambda 31073500 621470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20148e+03 1.23667e+04 3.15814e+01 5.37842e+01 -9.16845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45813e+04 -1.54465e+04 -1.26059e+05 3.16983e+04 -9.43604e+04 Temperature Pressure (bar) Constr. rmsd 3.03210e+02 3.09688e+01 1.90112e-04 DD step 31073999 load imb.: force 21.8% Step Time Lambda 31074000 621480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10981e+03 1.22638e+04 3.94430e+01 8.27306e+01 -9.04330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49344e+04 -1.53778e+04 -1.25249e+05 3.12510e+04 -9.39985e+04 Temperature Pressure (bar) Constr. rmsd 2.98931e+02 4.87221e+01 2.00911e-04 DD step 31074499 load imb.: force 18.4% Step Time Lambda 31074500 621490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07245e+03 1.22021e+04 2.81289e+01 6.08728e+01 -9.12927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47469e+04 -1.53370e+04 -1.26013e+05 3.15586e+04 -9.44545e+04 Temperature Pressure (bar) Constr. rmsd 3.01874e+02 -5.29652e+00 1.91343e-04 DD step 31074999 load imb.: force 17.5% Step Time Lambda 31075000 621500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17634e+03 1.21017e+04 4.79370e+01 7.11039e+01 -9.12242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40616e+04 -1.52796e+04 -1.25168e+05 3.14261e+04 -9.37422e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 -2.38486e+01 2.01836e-04 DD step 31075499 load imb.: force 18.6% Step Time Lambda 31075500 621510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95504e+03 1.21664e+04 4.50054e+01 6.80769e+01 -9.08259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48437e+04 -1.50495e+04 -1.25485e+05 3.14394e+04 -9.40451e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 5.26169e+01 2.00360e-04 DD step 31075999 load imb.: force 19.0% Step Time Lambda 31076000 621520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21463e+03 1.23575e+04 4.52131e+01 6.45189e+01 -9.14296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50410e+04 -1.55260e+04 -1.26315e+05 3.15971e+04 -9.47176e+04 Temperature Pressure (bar) Constr. rmsd 3.02242e+02 6.28843e+01 1.92788e-04 DD step 31076499 load imb.: force 17.4% Step Time Lambda 31076500 621530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09891e+03 1.21926e+04 1.23499e+01 5.03425e+01 -9.14852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54752e+04 -1.53371e+04 -1.26943e+05 3.18865e+04 -9.50568e+04 Temperature Pressure (bar) Constr. rmsd 3.05010e+02 1.12214e+02 2.02153e-04 DD step 31076999 load imb.: force 18.6% Step Time Lambda 31077000 621540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01999e+03 1.24003e+04 3.23289e+01 4.83954e+01 -9.11258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44814e+04 -1.53798e+04 -1.25486e+05 3.13567e+04 -9.41293e+04 Temperature Pressure (bar) Constr. rmsd 2.99942e+02 8.46892e+01 1.97329e-04 DD step 31077499 load imb.: force 21.0% Step Time Lambda 31077500 621550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08027e+03 1.21189e+04 3.05640e+01 8.55617e+01 -9.09353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46037e+04 -1.51861e+04 -1.25410e+05 3.20460e+04 -9.33638e+04 Temperature Pressure (bar) Constr. rmsd 3.06535e+02 -4.19889e+00 1.99706e-04 DD step 31077999 load imb.: force 16.9% Step Time Lambda 31078000 621560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11185e+03 1.23320e+04 4.49038e+01 8.63686e+01 -9.06908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48308e+04 -1.52320e+04 -1.25178e+05 3.12839e+04 -9.38945e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 6.57533e+01 1.89155e-04 DD step 31078499 load imb.: force 20.5% Step Time Lambda 31078500 621570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16673e+03 1.23723e+04 3.51654e+01 4.63277e+01 -9.06159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53033e+04 -1.54526e+04 -1.25751e+05 3.16189e+04 -9.41324e+04 Temperature Pressure (bar) Constr. rmsd 3.02450e+02 -2.68630e+01 2.03525e-04 DD step 31078999 load imb.: force 19.4% Step Time Lambda 31079000 621580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99410e+03 1.21160e+04 4.13879e+01 6.58110e+01 -9.05527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45573e+04 -1.51386e+04 -1.25031e+05 3.15142e+04 -9.35172e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 9.85565e+00 2.09078e-04 DD step 31079499 load imb.: force 17.6% Step Time Lambda 31079500 621590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02172e+03 1.23329e+04 3.25104e+01 6.30089e+01 -9.15582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48314e+04 -1.52899e+04 -1.26229e+05 3.14179e+04 -9.48114e+04 Temperature Pressure (bar) Constr. rmsd 3.00527e+02 -5.71840e+01 2.08320e-04 DD step 31079999 load imb.: force 24.1% Step Time Lambda 31080000 621600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19501e+03 1.22947e+04 4.38891e+01 7.76835e+01 -9.12651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43845e+04 -1.51643e+04 -1.25203e+05 3.13130e+04 -9.38895e+04 Temperature Pressure (bar) Constr. rmsd 2.99524e+02 8.54313e+01 1.98671e-04 DD step 31080499 load imb.: force 19.0% Step Time Lambda 31080500 621610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22211e+03 1.21584e+04 4.65128e+01 5.82329e+01 -9.08411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43129e+04 -1.52095e+04 -1.24878e+05 3.14954e+04 -9.33830e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 2.24181e+01 2.00415e-04 DD step 31080999 load imb.: force 19.3% Step Time Lambda 31081000 621620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80451e+03 1.22970e+04 2.45534e+01 6.80331e+01 -9.04261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50829e+04 -1.50789e+04 -1.25394e+05 3.12974e+04 -9.40964e+04 Temperature Pressure (bar) Constr. rmsd 2.99375e+02 -5.32362e+00 1.87432e-04 DD step 31081499 load imb.: force 21.6% Step Time Lambda 31081500 621630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09013e+03 1.22935e+04 2.23091e+01 4.74755e+01 -9.07038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49318e+04 -1.52303e+04 -1.25412e+05 3.12969e+04 -9.41156e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 -7.21781e+01 1.83892e-04 DD step 31081999 load imb.: force 20.4% Step Time Lambda 31082000 621640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95831e+03 1.24642e+04 1.74526e+01 7.46211e+01 -9.13245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49932e+04 -1.53252e+04 -1.26128e+05 3.14118e+04 -9.47164e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 -5.57997e+01 1.94142e-04 DD step 31082499 load imb.: force 20.6% Step Time Lambda 31082500 621650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00782e+03 1.23396e+04 6.46950e+01 4.76314e+01 -9.19411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47314e+04 -1.54077e+04 -1.26620e+05 3.17408e+04 -9.48795e+04 Temperature Pressure (bar) Constr. rmsd 3.03616e+02 -7.30103e+01 1.94434e-04 DD step 31082999 load imb.: force 17.9% Step Time Lambda 31083000 621660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95771e+03 1.21674e+04 2.90361e+01 6.70300e+01 -9.10734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42899e+04 -1.50789e+04 -1.25221e+05 3.13228e+04 -9.38982e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 -6.65450e+01 1.78803e-04 DD step 31083499 load imb.: force 17.3% Step Time Lambda 31083500 621670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00984e+03 1.22768e+04 4.94505e+01 6.41069e+01 -9.10540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46841e+04 -1.51117e+04 -1.25450e+05 3.13566e+04 -9.40930e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 -9.00284e+00 1.99955e-04 DD step 31083999 load imb.: force 18.3% Step Time Lambda 31084000 621680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90549e+03 1.22626e+04 2.32681e+01 4.87581e+01 -9.11122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47599e+04 -1.51785e+04 -1.25811e+05 3.16055e+04 -9.42050e+04 Temperature Pressure (bar) Constr. rmsd 3.02322e+02 -4.42125e+01 1.88003e-04 DD step 31084499 load imb.: force 18.9% Step Time Lambda 31084500 621690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08619e+03 1.24515e+04 2.77974e+01 5.93650e+01 -9.12659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49539e+04 -1.53210e+04 -1.25916e+05 3.17681e+04 -9.41479e+04 Temperature Pressure (bar) Constr. rmsd 3.03878e+02 1.72509e+01 2.02502e-04 DD step 31084999 load imb.: force 18.1% Step Time Lambda 31085000 621700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90888e+03 1.21479e+04 3.79506e+01 8.15893e+01 -9.08828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46574e+04 -1.51776e+04 -1.25541e+05 3.17055e+04 -9.38359e+04 Temperature Pressure (bar) Constr. rmsd 3.03279e+02 -3.33544e+01 2.01411e-04 DD step 31085499 load imb.: force 17.6% Step Time Lambda 31085500 621710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91228e+03 1.22205e+04 5.28353e+01 6.55361e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45324e+04 -1.52299e+04 -1.25668e+05 3.13815e+04 -9.42866e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 -2.75743e+01 2.02034e-04 DD step 31085999 load imb.: force 18.4% Step Time Lambda 31086000 621720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95782e+03 1.23496e+04 4.37374e+01 4.88339e+01 -9.11066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44816e+04 -1.52991e+04 -1.25487e+05 3.14423e+04 -9.40450e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 5.16015e+01 2.12849e-04 DD step 31086499 load imb.: force 19.0% Step Time Lambda 31086500 621730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94905e+03 1.21724e+04 3.17512e+01 3.63056e+01 -9.15419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41662e+04 -1.51638e+04 -1.25682e+05 3.14857e+04 -9.41968e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 2.36265e+01 1.90033e-04 DD step 31086999 load imb.: force 21.6% Step Time Lambda 31087000 621740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15691e+03 1.24323e+04 3.57517e+01 6.55861e+01 -9.14071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50715e+04 -1.54026e+04 -1.26191e+05 3.13898e+04 -9.48008e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 1.23777e+01 1.87819e-04 DD step 31087499 load imb.: force 15.5% Step Time Lambda 31087500 621750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03548e+03 1.24321e+04 2.96157e+01 5.73526e+01 -9.10913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45489e+04 -1.52803e+04 -1.25366e+05 3.11272e+04 -9.42388e+04 Temperature Pressure (bar) Constr. rmsd 2.97747e+02 -6.29479e+01 1.90640e-04 DD step 31087999 load imb.: force 20.9% Step Time Lambda 31088000 621760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02219e+03 1.22917e+04 4.59389e+01 4.47991e+01 -9.12463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47246e+04 -1.52640e+04 -1.25830e+05 3.11644e+04 -9.46659e+04 Temperature Pressure (bar) Constr. rmsd 2.98102e+02 -2.91622e+01 1.94455e-04 DD step 31088499 load imb.: force 21.5% Step Time Lambda 31088500 621770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29697e+03 1.22757e+04 3.67007e+01 6.47039e+01 -9.06506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47767e+04 -1.52813e+04 -1.25035e+05 3.11307e+04 -9.39039e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 5.95022e+01 1.84670e-04 DD step 31088999 load imb.: force 19.7% Step Time Lambda 31089000 621780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17858e+03 1.24197e+04 4.47463e+01 6.70004e+01 -9.10408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48602e+04 -1.53917e+04 -1.25583e+05 3.14690e+04 -9.41137e+04 Temperature Pressure (bar) Constr. rmsd 3.01016e+02 -3.56179e+01 1.80145e-04 DD step 31089499 load imb.: force 21.6% Step Time Lambda 31089500 621790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30710e+03 1.23318e+04 4.08983e+01 5.04970e+01 -9.14468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43448e+04 -1.52147e+04 -1.25276e+05 3.10617e+04 -9.42142e+04 Temperature Pressure (bar) Constr. rmsd 2.97120e+02 8.51279e+00 1.92562e-04 DD step 31089999 load imb.: force 20.8% Step Time Lambda 31090000 621800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08781e+03 1.22864e+04 4.39221e+01 4.04692e+01 -9.09402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50745e+04 -1.53192e+04 -1.25875e+05 3.12152e+04 -9.46602e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 -8.71834e+01 1.94818e-04 DD step 31090499 load imb.: force 17.4% Step Time Lambda 31090500 621810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10044e+03 1.23819e+04 4.36068e+01 6.67035e+01 -9.10490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44125e+04 -1.53320e+04 -1.25201e+05 3.12524e+04 -9.39485e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 -4.09547e+01 2.08347e-04 DD step 31090999 load imb.: force 18.8% Step Time Lambda 31091000 621820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25195e+03 1.23542e+04 2.56163e+01 5.22105e+01 -9.10805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54306e+04 -1.54908e+04 -1.26318e+05 3.12004e+04 -9.51176e+04 Temperature Pressure (bar) Constr. rmsd 2.98447e+02 8.90683e+00 2.03177e-04 DD step 31091499 load imb.: force 18.8% Step Time Lambda 31091500 621830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00765e+03 1.22273e+04 4.11007e+01 7.49712e+01 -9.11852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45900e+04 -1.52478e+04 -1.25672e+05 3.16924e+04 -9.39796e+04 Temperature Pressure (bar) Constr. rmsd 3.03153e+02 3.03939e+01 1.99557e-04 DD step 31091999 load imb.: force 20.1% Step Time Lambda 31092000 621840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05154e+03 1.22557e+04 3.40813e+01 6.26222e+01 -9.13079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46095e+04 -1.52666e+04 -1.25780e+05 3.14792e+04 -9.43007e+04 Temperature Pressure (bar) Constr. rmsd 3.01114e+02 -2.74739e+01 1.99445e-04 DD step 31092499 load imb.: force 18.7% Step Time Lambda 31092500 621850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32092e+03 1.22177e+04 4.24707e+01 6.18722e+01 -9.15509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47842e+04 -1.53659e+04 -1.26058e+05 3.09249e+04 -9.51330e+04 Temperature Pressure (bar) Constr. rmsd 2.95812e+02 2.57071e+01 1.91043e-04 DD step 31092999 load imb.: force 19.4% Step Time Lambda 31093000 621860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91902e+03 1.23338e+04 2.51007e+01 5.41786e+01 -9.08764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53919e+04 -1.53056e+04 -1.26242e+05 3.17657e+04 -9.44761e+04 Temperature Pressure (bar) Constr. rmsd 3.03854e+02 3.58564e+01 2.05731e-04 DD step 31093499 load imb.: force 18.5% Step Time Lambda 31093500 621870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99966e+03 1.23407e+04 3.62854e+01 7.20700e+01 -9.08325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45285e+04 -1.53224e+04 -1.25235e+05 3.12381e+04 -9.39965e+04 Temperature Pressure (bar) Constr. rmsd 2.98808e+02 5.67053e+00 1.90818e-04 DD step 31093999 load imb.: force 21.2% Step Time Lambda 31094000 621880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96753e+03 1.22763e+04 2.51629e+01 5.49321e+01 -9.12850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45903e+04 -1.53095e+04 -1.25861e+05 3.18754e+04 -9.39855e+04 Temperature Pressure (bar) Constr. rmsd 3.04904e+02 -2.61564e+01 2.01759e-04 DD step 31094499 load imb.: force 18.9% Step Time Lambda 31094500 621890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15131e+03 1.20030e+04 3.78586e+01 5.63397e+01 -9.12008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43354e+04 -1.52149e+04 -1.25503e+05 3.16191e+04 -9.38835e+04 Temperature Pressure (bar) Constr. rmsd 3.02452e+02 8.26459e+01 2.03901e-04 DD step 31094999 load imb.: force 20.5% Step Time Lambda 31095000 621900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36326e+03 1.20170e+04 5.33489e+01 6.76794e+01 -9.14832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44051e+04 -1.51724e+04 -1.25559e+05 3.14553e+04 -9.41042e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 -2.41673e+01 1.93181e-04 DD step 31095499 load imb.: force 22.5% Step Time Lambda 31095500 621910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20448e+03 1.22909e+04 2.48057e+01 6.51774e+01 -9.10215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51363e+04 -1.53464e+04 -1.25919e+05 3.14666e+04 -9.44521e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 -4.79846e+01 1.89004e-04 DD step 31095999 load imb.: force 21.7% Step Time Lambda 31096000 621920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10541e+03 1.22636e+04 3.05647e+01 7.62394e+01 -9.17530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50003e+04 -1.53271e+04 -1.26605e+05 3.14604e+04 -9.51441e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 -8.03232e+00 1.85594e-04 DD step 31096499 load imb.: force 19.5% Step Time Lambda 31096500 621930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96317e+03 1.24657e+04 4.71706e+01 4.06305e+01 -9.15487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47582e+04 -1.54461e+04 -1.26236e+05 3.15982e+04 -9.46381e+04 Temperature Pressure (bar) Constr. rmsd 3.02252e+02 -4.58560e+01 1.93265e-04 DD step 31096999 load imb.: force 20.4% Step Time Lambda 31097000 621940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16006e+03 1.21435e+04 3.78985e+01 6.97785e+01 -9.07459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47967e+04 -1.52653e+04 -1.25397e+05 3.11320e+04 -9.42646e+04 Temperature Pressure (bar) Constr. rmsd 2.97793e+02 6.66637e+01 1.99294e-04 DD step 31097499 load imb.: force 18.5% Step Time Lambda 31097500 621950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32704e+03 1.22429e+04 4.49270e+01 4.23705e+01 -9.16337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48242e+04 -1.54410e+04 -1.26242e+05 3.10630e+04 -9.51788e+04 Temperature Pressure (bar) Constr. rmsd 2.97132e+02 8.66895e+00 1.96235e-04 DD step 31097999 load imb.: force 17.4% Step Time Lambda 31098000 621960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19616e+03 1.23896e+04 4.26484e+01 6.06327e+01 -9.12515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48134e+04 -1.53749e+04 -1.25751e+05 3.15191e+04 -9.42315e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 -5.46472e+01 1.92006e-04 DD step 31098499 load imb.: force 19.0% Step Time Lambda 31098500 621970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95451e+03 1.21620e+04 3.06459e+01 5.87885e+01 -9.06094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50865e+04 -1.51544e+04 -1.25644e+05 3.14703e+04 -9.41740e+04 Temperature Pressure (bar) Constr. rmsd 3.01029e+02 1.74082e+01 1.91795e-04 DD step 31098999 load imb.: force 19.3% Step Time Lambda 31099000 621980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06852e+03 1.22071e+04 3.51210e+01 7.48097e+01 -9.15547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48918e+04 -1.51850e+04 -1.26246e+05 3.13734e+04 -9.48725e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 5.56467e+01 2.04703e-04 DD step 31099499 load imb.: force 21.8% Step Time Lambda 31099500 621990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26841e+03 1.23411e+04 1.87955e+01 9.67101e+01 -9.08360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51427e+04 -1.54013e+04 -1.25655e+05 3.11119e+04 -9.45431e+04 Temperature Pressure (bar) Constr. rmsd 2.97601e+02 1.13132e+01 1.97215e-04 DD step 31099999 load imb.: force 19.8% Step Time Lambda 31100000 622000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08470e+03 1.20549e+04 5.42184e+01 8.24899e+01 -9.09084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45837e+04 -1.52438e+04 -1.25460e+05 3.14494e+04 -9.40102e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 -1.07941e+01 2.00062e-04 DD step 31100499 load imb.: force 19.0% Step Time Lambda 31100500 622010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98056e+03 1.22605e+04 2.79005e+01 5.99062e+01 -9.17926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49009e+04 -1.51384e+04 -1.26503e+05 3.12585e+04 -9.52445e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 -1.98866e+01 1.93097e-04 DD step 31100999 load imb.: force 17.7% Step Time Lambda 31101000 622020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06261e+03 1.23709e+04 3.14842e+01 8.15564e+01 -9.13768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53559e+04 -1.52825e+04 -1.26469e+05 3.12350e+04 -9.52338e+04 Temperature Pressure (bar) Constr. rmsd 2.98778e+02 1.83837e+01 1.96435e-04 DD step 31101499 load imb.: force 17.9% Step Time Lambda 31101500 622030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12636e+03 1.22028e+04 3.15298e+01 7.61066e+01 -9.08582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52397e+04 -1.53429e+04 -1.26004e+05 3.11917e+04 -9.48123e+04 Temperature Pressure (bar) Constr. rmsd 2.98364e+02 3.33804e+01 1.97707e-04 DD step 31101999 load imb.: force 17.6% Step Time Lambda 31102000 622040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08250e+03 1.23479e+04 4.58343e+01 5.90032e+01 -9.10638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48149e+04 -1.52874e+04 -1.25631e+05 3.16773e+04 -9.39535e+04 Temperature Pressure (bar) Constr. rmsd 3.03009e+02 8.27036e+01 2.03576e-04 DD step 31102499 load imb.: force 16.6% Step Time Lambda 31102500 622050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20178e+03 1.23302e+04 3.28283e+01 6.07786e+01 -9.12865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47582e+04 -1.54074e+04 -1.25827e+05 3.15421e+04 -9.42845e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 8.08318e+01 2.00800e-04 DD step 31102999 load imb.: force 19.3% Step Time Lambda 31103000 622060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28665e+03 1.23215e+04 4.88529e+01 4.86233e+01 -9.14711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49914e+04 -1.53721e+04 -1.26129e+05 3.15252e+04 -9.46038e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 -1.64546e+01 1.91505e-04 DD step 31103499 load imb.: force 17.0% Step Time Lambda 31103500 622070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33385e+03 1.21487e+04 1.76287e+01 5.78818e+01 -9.09653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47926e+04 -1.52915e+04 -1.25491e+05 3.10962e+04 -9.43951e+04 Temperature Pressure (bar) Constr. rmsd 2.97450e+02 -1.54198e+01 1.92469e-04 DD step 31103999 load imb.: force 20.1% Step Time Lambda 31104000 622080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25689e+03 1.23094e+04 3.93147e+01 5.43427e+01 -9.09725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50200e+04 -1.53502e+04 -1.25683e+05 3.12019e+04 -9.44808e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 3.48415e+00 2.06093e-04 DD step 31104499 load imb.: force 21.2% Step Time Lambda 31104500 622090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85248e+03 1.21540e+04 2.93078e+01 5.84440e+01 -9.15229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49911e+04 -1.51380e+04 -1.26558e+05 3.09917e+04 -9.55661e+04 Temperature Pressure (bar) Constr. rmsd 2.96451e+02 -3.32560e+00 1.98040e-04 DD step 31104999 load imb.: force 17.9% Step Time Lambda 31105000 622100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09103e+03 1.23687e+04 3.38444e+01 7.58891e+01 -9.13830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51726e+04 -1.54010e+04 -1.26387e+05 3.14597e+04 -9.49275e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 -2.66869e+01 1.92210e-04 DD step 31105499 load imb.: force 17.3% Step Time Lambda 31105500 622110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84177e+03 1.21213e+04 2.17176e+01 7.03995e+01 -9.12853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43137e+04 -1.50953e+04 -1.25639e+05 3.14700e+04 -9.41692e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 7.02511e+01 1.99098e-04 DD step 31105999 load imb.: force 17.3% Step Time Lambda 31106000 622120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20265e+03 1.20666e+04 3.16030e+01 4.01290e+01 -9.14239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40807e+04 -1.51204e+04 -1.25284e+05 3.13193e+04 -9.39647e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 -9.65268e+01 1.95239e-04 DD step 31106499 load imb.: force 22.9% Step Time Lambda 31106500 622130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11400e+03 1.21877e+04 4.33775e+01 6.13091e+01 -9.09731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43478e+04 -1.53193e+04 -1.25234e+05 3.10140e+04 -9.42197e+04 Temperature Pressure (bar) Constr. rmsd 2.96664e+02 -4.80726e+01 1.88757e-04 DD step 31106999 load imb.: force 17.9% Step Time Lambda 31107000 622140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04821e+03 1.20694e+04 3.27811e+01 7.21896e+01 -9.10816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43716e+04 -1.51184e+04 -1.25349e+05 3.10101e+04 -9.43388e+04 Temperature Pressure (bar) Constr. rmsd 2.96627e+02 4.40107e+01 1.84082e-04 DD step 31107499 load imb.: force 22.0% Step Time Lambda 31107500 622150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99729e+03 1.22149e+04 3.48239e+01 7.23712e+01 -9.13595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42032e+04 -1.52833e+04 -1.25527e+05 3.18406e+04 -9.36861e+04 Temperature Pressure (bar) Constr. rmsd 3.04571e+02 -6.64109e+01 1.90503e-04 DD step 31107999 load imb.: force 18.7% Step Time Lambda 31108000 622160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91399e+03 1.23062e+04 4.46480e+01 6.39838e+01 -9.05467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52487e+04 -1.53500e+04 -1.25817e+05 3.15210e+04 -9.42955e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 4.16255e+01 2.00806e-04 DD step 31108499 load imb.: force 18.3% Step Time Lambda 31108500 622170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14644e+03 1.23086e+04 2.84767e+01 6.23979e+01 -9.11543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54573e+04 -1.53114e+04 -1.26377e+05 3.16890e+04 -9.46880e+04 Temperature Pressure (bar) Constr. rmsd 3.03121e+02 -6.89267e+00 2.00179e-04 DD step 31108999 load imb.: force 19.4% Step Time Lambda 31109000 622180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97947e+03 1.23523e+04 4.13500e+01 6.11227e+01 -9.06534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51889e+04 -1.53375e+04 -1.25746e+05 3.16329e+04 -9.41126e+04 Temperature Pressure (bar) Constr. rmsd 3.02584e+02 1.44915e+01 1.88163e-04 DD step 31109499 load imb.: force 20.9% Step Time Lambda 31109500 622190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97992e+03 1.22768e+04 2.14048e+01 5.81101e+01 -9.14077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50561e+04 -1.51833e+04 -1.26311e+05 3.10342e+04 -9.52767e+04 Temperature Pressure (bar) Constr. rmsd 2.96857e+02 -5.50836e+01 1.91009e-04 DD step 31109999 load imb.: force 17.9% Step Time Lambda 31110000 622200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04859e+03 1.23386e+04 3.68438e+01 6.86561e+01 -9.10931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48589e+04 -1.52726e+04 -1.25732e+05 3.13724e+04 -9.43596e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 4.33734e+01 1.84060e-04 Writing checkpoint, step 31110495 at Fri Nov 28 08:47:35 2014 DD step 31110499 load imb.: force 22.1% Step Time Lambda 31110500 622210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05647e+03 1.22057e+04 3.98917e+01 4.44867e+01 -9.15685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48187e+04 -1.52978e+04 -1.26338e+05 3.17583e+04 -9.45802e+04 Temperature Pressure (bar) Constr. rmsd 3.03783e+02 -2.50346e+01 1.95113e-04 DD step 31110999 load imb.: force 20.8% Step Time Lambda 31111000 622220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97163e+03 1.23332e+04 3.69129e+01 6.55068e+01 -9.15139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50627e+04 -1.52090e+04 -1.26378e+05 3.12353e+04 -9.51431e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 -4.82428e+01 2.00328e-04 DD step 31111499 load imb.: force 20.0% Step Time Lambda 31111500 622230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19319e+03 1.21123e+04 3.58955e+01 8.48398e+01 -9.12037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47778e+04 -1.52176e+04 -1.25773e+05 3.13637e+04 -9.44091e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 1.78123e+01 1.82106e-04 DD step 31111999 load imb.: force 16.8% Step Time Lambda 31112000 622240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91370e+03 1.22425e+04 4.22561e+01 7.49427e+01 -9.11710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43711e+04 -1.52596e+04 -1.25528e+05 3.14054e+04 -9.41230e+04 Temperature Pressure (bar) Constr. rmsd 3.00407e+02 1.49948e+01 1.95244e-04 DD step 31112499 load imb.: force 20.3% Step Time Lambda 31112500 622250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09971e+03 1.23662e+04 4.99477e+01 4.77646e+01 -9.11493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48215e+04 -1.53710e+04 -1.25778e+05 3.11470e+04 -9.46312e+04 Temperature Pressure (bar) Constr. rmsd 2.97936e+02 1.68144e+02 1.91752e-04 DD step 31112999 load imb.: force 18.0% Step Time Lambda 31113000 622260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26179e+03 1.22250e+04 3.50396e+01 7.43321e+01 -9.09410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48690e+04 -1.53131e+04 -1.25527e+05 3.13346e+04 -9.41924e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 3.77716e+01 1.90042e-04 DD step 31113499 load imb.: force 18.1% Step Time Lambda 31113500 622270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11610e+03 1.23539e+04 3.47831e+01 5.38184e+01 -9.13145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47823e+04 -1.53698e+04 -1.25908e+05 3.15415e+04 -9.43666e+04 Temperature Pressure (bar) Constr. rmsd 3.01709e+02 -1.74490e+01 1.93228e-04 DD step 31113999 load imb.: force 20.0% Step Time Lambda 31114000 622280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10623e+03 1.20409e+04 2.63483e+01 5.58097e+01 -9.10982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39992e+04 -1.50541e+04 -1.24922e+05 3.14917e+04 -9.34306e+04 Temperature Pressure (bar) Constr. rmsd 3.01233e+02 1.94561e+01 1.97375e-04 DD step 31114499 load imb.: force 19.6% Step Time Lambda 31114500 622290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99156e+03 1.20868e+04 3.24073e+01 7.15964e+01 -9.15214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39193e+04 -1.50027e+04 -1.25261e+05 3.11058e+04 -9.41552e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 -7.98431e+01 1.98473e-04 DD step 31114999 load imb.: force 19.7% Step Time Lambda 31115000 622300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16403e+03 1.23183e+04 3.20598e+01 6.25016e+01 -9.10689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46360e+04 -1.51736e+04 -1.25302e+05 3.15176e+04 -9.37840e+04 Temperature Pressure (bar) Constr. rmsd 3.01481e+02 9.59480e+01 1.97938e-04 DD step 31115499 load imb.: force 18.0% Step Time Lambda 31115500 622310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12068e+03 1.22230e+04 2.88396e+01 5.66477e+01 -9.14991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49471e+04 -1.52557e+04 -1.26273e+05 3.13906e+04 -9.48822e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 2.27274e+01 1.93437e-04 DD step 31115999 load imb.: force 21.9% Step Time Lambda 31116000 622320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20010e+03 1.23246e+04 4.09573e+01 5.97731e+01 -9.10542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54944e+04 -1.53768e+04 -1.26300e+05 3.10803e+04 -9.52196e+04 Temperature Pressure (bar) Constr. rmsd 2.97299e+02 -4.94684e+01 1.90469e-04 DD step 31116499 load imb.: force 17.4% Step Time Lambda 31116500 622330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00402e+03 1.24417e+04 4.18860e+01 6.46929e+01 -9.09972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56839e+04 -1.54076e+04 -1.26536e+05 3.13951e+04 -9.51413e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 3.55913e+01 1.99198e-04 DD step 31116999 load imb.: force 19.5% Step Time Lambda 31117000 622340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06589e+03 1.20909e+04 4.72574e+01 6.19245e+01 -9.14007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47497e+04 -1.51809e+04 -1.26065e+05 3.13333e+04 -9.47321e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 5.09959e+01 1.86870e-04 DD step 31117499 load imb.: force 22.7% Step Time Lambda 31117500 622350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97842e+03 1.21416e+04 2.57918e+01 9.54944e+01 -9.10112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44412e+04 -1.50234e+04 -1.25234e+05 3.18364e+04 -9.33980e+04 Temperature Pressure (bar) Constr. rmsd 3.04531e+02 4.09433e+01 1.96263e-04 DD step 31117999 load imb.: force 24.5% Step Time Lambda 31118000 622360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04282e+03 1.23115e+04 2.85680e+01 7.77296e+01 -9.11305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44233e+04 -1.53018e+04 -1.25395e+05 3.17185e+04 -9.36764e+04 Temperature Pressure (bar) Constr. rmsd 3.03403e+02 -7.25848e+01 1.93146e-04 DD step 31118499 load imb.: force 17.5% Step Time Lambda 31118500 622370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21025e+03 1.23005e+04 4.23787e+01 4.68654e+01 -9.11104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50195e+04 -1.52491e+04 -1.25779e+05 3.12751e+04 -9.45039e+04 Temperature Pressure (bar) Constr. rmsd 2.99162e+02 8.95551e+01 1.98875e-04 DD step 31118999 load imb.: force 18.3% Step Time Lambda 31119000 622380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97777e+03 1.23211e+04 2.84781e+01 5.35563e+01 -9.13297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47948e+04 -1.51595e+04 -1.25903e+05 3.16694e+04 -9.42336e+04 Temperature Pressure (bar) Constr. rmsd 3.02933e+02 1.69808e+01 2.02285e-04 DD step 31119499 load imb.: force 19.3% Step Time Lambda 31119500 622390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07837e+03 1.22302e+04 3.03644e+01 7.12178e+01 -9.13165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42866e+04 -1.51954e+04 -1.25388e+05 3.16917e+04 -9.36968e+04 Temperature Pressure (bar) Constr. rmsd 3.03146e+02 3.49299e+01 2.13644e-04 DD step 31119999 load imb.: force 18.6% Step Time Lambda 31120000 622400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85470e+03 1.21410e+04 2.67960e+01 7.06069e+01 -9.07492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46623e+04 -1.50750e+04 -1.25393e+05 3.16945e+04 -9.36989e+04 Temperature Pressure (bar) Constr. rmsd 3.03173e+02 2.87061e+01 1.97908e-04 DD step 31120499 load imb.: force 21.3% Step Time Lambda 31120500 622410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04194e+03 1.19484e+04 3.23485e+01 6.85095e+01 -9.16077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41498e+04 -1.50802e+04 -1.25747e+05 3.13890e+04 -9.43575e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 3.96016e+01 1.89311e-04 DD step 31120999 load imb.: force 18.1% Step Time Lambda 31121000 622420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11595e+03 1.24784e+04 4.29394e+01 6.90362e+01 -9.16619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41712e+04 -1.53350e+04 -1.25462e+05 3.13685e+04 -9.40933e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 -1.00208e+02 1.88067e-04 DD step 31121499 load imb.: force 19.4% Step Time Lambda 31121500 622430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01395e+03 1.21791e+04 2.84619e+01 4.82748e+01 -9.16990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41765e+04 -1.51911e+04 -1.25797e+05 3.12827e+04 -9.45140e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 3.01686e+00 1.89701e-04 DD step 31121999 load imb.: force 20.1% Step Time Lambda 31122000 622440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04044e+03 1.20034e+04 3.64496e+01 4.33084e+01 -9.09942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50455e+04 -1.51925e+04 -1.26109e+05 3.17141e+04 -9.43944e+04 Temperature Pressure (bar) Constr. rmsd 3.03361e+02 1.11750e+01 1.93062e-04 DD step 31122499 load imb.: force 17.1% Step Time Lambda 31122500 622450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04919e+03 1.22576e+04 2.74075e+01 5.37358e+01 -9.10387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48787e+04 -1.52657e+04 -1.25795e+05 3.16197e+04 -9.41755e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 1.24398e+02 1.92099e-04 DD step 31122999 load imb.: force 16.9% Step Time Lambda 31123000 622460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13064e+03 1.22091e+04 3.34674e+01 4.62624e+01 -9.15339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46382e+04 -1.51267e+04 -1.25879e+05 3.14152e+04 -9.44642e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 9.97954e+01 1.94659e-04 DD step 31123499 load imb.: force 17.6% Step Time Lambda 31123500 622470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07568e+03 1.23771e+04 3.59273e+01 5.57751e+01 -9.06891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54799e+04 -1.53670e+04 -1.25992e+05 3.15501e+04 -9.44415e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 8.82255e+01 1.90112e-04 DD step 31123999 load imb.: force 17.2% Step Time Lambda 31124000 622480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19186e+03 1.20540e+04 3.40212e+01 6.58193e+01 -9.11938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44973e+04 -1.51655e+04 -1.25511e+05 3.09781e+04 -9.45328e+04 Temperature Pressure (bar) Constr. rmsd 2.96321e+02 -3.36297e+01 1.90392e-04 DD step 31124499 load imb.: force 18.9% Step Time Lambda 31124500 622490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98352e+03 1.22423e+04 2.54108e+01 5.41446e+01 -9.16432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47089e+04 -1.51725e+04 -1.26219e+05 3.17090e+04 -9.45103e+04 Temperature Pressure (bar) Constr. rmsd 3.03312e+02 9.22074e+01 2.02455e-04 DD step 31124999 load imb.: force 21.2% Step Time Lambda 31125000 622500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08495e+03 1.24018e+04 2.39159e+01 5.39458e+01 -9.10019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47897e+04 -1.53350e+04 -1.25562e+05 3.14153e+04 -9.41466e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 3.53573e+01 1.91943e-04 DD step 31125499 load imb.: force 18.4% Step Time Lambda 31125500 622510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82550e+03 1.24876e+04 3.52467e+01 4.90577e+01 -9.15206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50956e+04 -1.52708e+04 -1.26490e+05 3.09290e+04 -9.55606e+04 Temperature Pressure (bar) Constr. rmsd 2.95851e+02 4.84691e+01 1.96708e-04 DD step 31125999 load imb.: force 19.1% Step Time Lambda 31126000 622520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94139e+03 1.21777e+04 3.00978e+01 6.38196e+01 -9.15081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42999e+04 -1.51673e+04 -1.25762e+05 3.17165e+04 -9.40457e+04 Temperature Pressure (bar) Constr. rmsd 3.03384e+02 -7.71867e+01 1.99388e-04 DD step 31126499 load imb.: force 16.7% Step Time Lambda 31126500 622530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07248e+03 1.24359e+04 2.86091e+01 5.74019e+01 -9.11381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50525e+04 -1.53133e+04 -1.25910e+05 3.12738e+04 -9.46358e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 8.69320e+01 1.98363e-04 DD step 31126999 load imb.: force 18.8% Step Time Lambda 31127000 622540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10167e+03 1.23654e+04 4.64462e+01 7.07429e+01 -9.07930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49556e+04 -1.52725e+04 -1.25437e+05 3.14200e+04 -9.40168e+04 Temperature Pressure (bar) Constr. rmsd 3.00548e+02 -6.56439e+01 1.95042e-04 DD step 31127499 load imb.: force 18.2% Step Time Lambda 31127500 622550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20539e+03 1.23403e+04 4.22068e+01 5.44619e+01 -9.17811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52918e+04 -1.52508e+04 -1.26681e+05 3.16111e+04 -9.50701e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 2.82489e+01 1.96999e-04 DD step 31127999 load imb.: force 19.5% Step Time Lambda 31128000 622560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07223e+03 1.23493e+04 4.60414e+01 8.46884e+01 -9.13946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48522e+04 -1.52311e+04 -1.25926e+05 3.17594e+04 -9.41662e+04 Temperature Pressure (bar) Constr. rmsd 3.03794e+02 -3.03526e+01 1.98766e-04 DD step 31128499 load imb.: force 20.5% Step Time Lambda 31128500 622570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07487e+03 1.22262e+04 2.40333e+01 6.18324e+01 -9.11597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51607e+04 -1.52384e+04 -1.26172e+05 3.12355e+04 -9.49365e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 -3.80716e+01 1.92677e-04 DD step 31128999 load imb.: force 21.2% Step Time Lambda 31129000 622580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05144e+03 1.21191e+04 4.85411e+01 5.82602e+01 -9.12427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46625e+04 -1.52738e+04 -1.25902e+05 3.14247e+04 -9.44770e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 -2.74920e+01 2.01067e-04 DD step 31129499 load imb.: force 19.4% Step Time Lambda 31129500 622590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15902e+03 1.22885e+04 3.49938e+01 4.47477e+01 -9.12924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47289e+04 -1.52552e+04 -1.25749e+05 3.14691e+04 -9.42801e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 -2.15243e+01 1.96370e-04 DD step 31129999 load imb.: force 19.8% Step Time Lambda 31130000 622600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99673e+03 1.22466e+04 2.96976e+01 5.36773e+01 -9.14157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43433e+04 -1.51590e+04 -1.25591e+05 3.17424e+04 -9.38489e+04 Temperature Pressure (bar) Constr. rmsd 3.03631e+02 -2.76696e+01 1.88493e-04 DD step 31130499 load imb.: force 19.4% Step Time Lambda 31130500 622610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07082e+03 1.22849e+04 3.71841e+01 6.48341e+01 -9.15389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49075e+04 -1.52586e+04 -1.26247e+05 3.11915e+04 -9.50558e+04 Temperature Pressure (bar) Constr. rmsd 2.98362e+02 -1.37893e+02 1.97482e-04 DD step 31130999 load imb.: force 19.4% Step Time Lambda 31131000 622620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98862e+03 1.23495e+04 5.06157e+01 5.71505e+01 -9.14593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49952e+04 -1.52680e+04 -1.26277e+05 3.13654e+04 -9.49112e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 -6.39228e+01 1.84532e-04 DD step 31131499 load imb.: force 18.9% Step Time Lambda 31131500 622630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95436e+03 1.23161e+04 4.80763e+01 7.49603e+01 -9.09623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45952e+04 -1.52409e+04 -1.25405e+05 3.17719e+04 -9.36330e+04 Temperature Pressure (bar) Constr. rmsd 3.03914e+02 -3.00339e+01 1.90564e-04 DD step 31131999 load imb.: force 22.6% Step Time Lambda 31132000 622640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05605e+03 1.23554e+04 3.68371e+01 4.38502e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50358e+04 -1.53268e+04 -1.26165e+05 3.11892e+04 -9.49753e+04 Temperature Pressure (bar) Constr. rmsd 2.98340e+02 8.97113e+01 2.00655e-04 DD step 31132499 load imb.: force 21.5% Step Time Lambda 31132500 622650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85806e+03 1.20374e+04 2.87824e+01 6.03931e+01 -9.12641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48187e+04 -1.51967e+04 -1.26295e+05 3.16309e+04 -9.46640e+04 Temperature Pressure (bar) Constr. rmsd 3.02565e+02 -1.13325e+00 2.00871e-04 DD step 31132999 load imb.: force 21.0% Step Time Lambda 31133000 622660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94184e+03 1.21049e+04 3.43883e+01 5.58875e+01 -9.06221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48394e+04 -1.52264e+04 -1.25551e+05 3.17232e+04 -9.38276e+04 Temperature Pressure (bar) Constr. rmsd 3.03448e+02 1.46337e+01 2.09434e-04 DD step 31133499 load imb.: force 22.1% Step Time Lambda 31133500 622670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15332e+03 1.23412e+04 4.66776e+01 5.14842e+01 -9.14616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47298e+04 -1.53408e+04 -1.25940e+05 3.16816e+04 -9.42579e+04 Temperature Pressure (bar) Constr. rmsd 3.03050e+02 -3.91944e+01 1.95759e-04 DD step 31133999 load imb.: force 17.7% Step Time Lambda 31134000 622680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99037e+03 1.24707e+04 3.75630e+01 6.29080e+01 -9.10581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49173e+04 -1.52495e+04 -1.25663e+05 3.17614e+04 -9.39019e+04 Temperature Pressure (bar) Constr. rmsd 3.03814e+02 -2.13477e+01 1.95999e-04 DD step 31134499 load imb.: force 21.5% Step Time Lambda 31134500 622690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09969e+03 1.22550e+04 3.74509e+01 5.87608e+01 -9.04953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49648e+04 -1.53858e+04 -1.25395e+05 3.13125e+04 -9.40825e+04 Temperature Pressure (bar) Constr. rmsd 2.99519e+02 8.83380e+00 1.91399e-04 DD step 31134999 load imb.: force 18.3% Step Time Lambda 31135000 622700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04996e+03 1.20935e+04 5.13411e+01 4.35905e+01 -9.11209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46565e+04 -1.51957e+04 -1.25735e+05 3.19765e+04 -9.37583e+04 Temperature Pressure (bar) Constr. rmsd 3.05870e+02 -4.42683e+01 2.00823e-04 DD step 31135499 load imb.: force 18.2% Step Time Lambda 31135500 622710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05592e+03 1.21052e+04 4.02699e+01 5.96530e+01 -9.15173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44437e+04 -1.52743e+04 -1.25974e+05 3.16502e+04 -9.43241e+04 Temperature Pressure (bar) Constr. rmsd 3.02749e+02 -7.65895e+01 1.91687e-04 DD step 31135999 load imb.: force 18.5% Step Time Lambda 31136000 622720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13693e+03 1.18882e+04 4.71549e+01 6.94765e+01 -9.11993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42575e+04 -1.51560e+04 -1.25471e+05 3.18615e+04 -9.36095e+04 Temperature Pressure (bar) Constr. rmsd 3.04771e+02 3.97186e+01 1.91943e-04 DD step 31136499 load imb.: force 19.2% Step Time Lambda 31136500 622730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21814e+03 1.22333e+04 5.04873e+01 7.50408e+01 -9.16921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49153e+04 -1.52332e+04 -1.26264e+05 3.13212e+04 -9.49425e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 -2.45707e+01 1.84785e-04 DD step 31136999 load imb.: force 17.9% Step Time Lambda 31137000 622740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25719e+03 1.20714e+04 4.95418e+01 4.73346e+01 -9.13405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43992e+04 -1.52969e+04 -1.25611e+05 3.15131e+04 -9.40981e+04 Temperature Pressure (bar) Constr. rmsd 3.01438e+02 -7.95251e+00 1.97151e-04 DD step 31137499 load imb.: force 21.3% Step Time Lambda 31137500 622750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08645e+03 1.23950e+04 4.47578e+01 6.28917e+01 -9.12644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49842e+04 -1.53581e+04 -1.26018e+05 3.15290e+04 -9.44886e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 2.07354e+01 2.00827e-04 DD step 31137999 load imb.: force 17.9% Step Time Lambda 31138000 622760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99591e+03 1.21525e+04 4.03684e+01 5.58835e+01 -9.12525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44874e+04 -1.51793e+04 -1.25675e+05 3.16481e+04 -9.40265e+04 Temperature Pressure (bar) Constr. rmsd 3.02730e+02 7.35992e+01 2.05007e-04 DD step 31138499 load imb.: force 16.8% Step Time Lambda 31138500 622770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16266e+03 1.22206e+04 3.37583e+01 5.49639e+01 -9.15246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48880e+04 -1.52797e+04 -1.26220e+05 3.12041e+04 -9.50161e+04 Temperature Pressure (bar) Constr. rmsd 2.98483e+02 -5.95146e+01 1.94978e-04 DD step 31138999 load imb.: force 19.7% Step Time Lambda 31139000 622780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05979e+03 1.23269e+04 3.85623e+01 6.04484e+01 -9.12501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43872e+04 -1.51186e+04 -1.25270e+05 3.12496e+04 -9.40205e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 -2.98727e+01 2.02535e-04 DD step 31139499 load imb.: force 18.6% Step Time Lambda 31139500 622790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36669e+03 1.21791e+04 3.57584e+01 6.08497e+01 -9.15212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47714e+04 -1.53677e+04 -1.26018e+05 3.16532e+04 -9.43647e+04 Temperature Pressure (bar) Constr. rmsd 3.02778e+02 1.78822e+01 2.01265e-04 DD step 31139999 load imb.: force 18.4% Step Time Lambda 31140000 622800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05133e+03 1.24184e+04 2.38511e+01 5.63642e+01 -9.14253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50769e+04 -1.53564e+04 -1.26309e+05 3.13892e+04 -9.49194e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 -2.06822e+01 1.98337e-04 DD step 31140499 load imb.: force 22.2% Step Time Lambda 31140500 622810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42743e+03 1.22968e+04 3.09409e+01 6.63768e+01 -9.11727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53254e+04 -1.53472e+04 -1.26024e+05 3.09304e+04 -9.50934e+04 Temperature Pressure (bar) Constr. rmsd 2.95864e+02 7.64308e+01 1.96033e-04 DD step 31140999 load imb.: force 16.9% Step Time Lambda 31141000 622820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05421e+03 1.23188e+04 3.56766e+01 5.98378e+01 -9.09709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51079e+04 -1.51983e+04 -1.25809e+05 3.15624e+04 -9.42463e+04 Temperature Pressure (bar) Constr. rmsd 3.01909e+02 -8.99638e-01 1.81612e-04 DD step 31141499 load imb.: force 18.4% Step Time Lambda 31141500 622830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12696e+03 1.20955e+04 5.20594e+01 4.56690e+01 -9.14082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43911e+04 -1.50264e+04 -1.25506e+05 3.14118e+04 -9.40938e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 7.26889e+01 2.03017e-04 DD step 31141999 load imb.: force 21.4% Step Time Lambda 31142000 622840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12380e+03 1.19978e+04 6.09186e+01 5.92446e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44935e+04 -1.50760e+04 -1.25562e+05 3.16108e+04 -9.39508e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 7.79494e+01 2.02230e-04 DD step 31142499 load imb.: force 19.6% Step Time Lambda 31142500 622850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06190e+03 1.24549e+04 2.94797e+01 5.79747e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49857e+04 -1.53650e+04 -1.25823e+05 3.12847e+04 -9.45381e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 -7.45132e+00 2.04555e-04 DD step 31142999 load imb.: force 18.1% Step Time Lambda 31143000 622860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21437e+03 1.24245e+04 4.49026e+01 5.93974e+01 -9.16248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47849e+04 -1.53799e+04 -1.26046e+05 3.13823e+04 -9.46641e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 -7.75786e+01 1.92973e-04 DD step 31143499 load imb.: force 19.9% Step Time Lambda 31143500 622870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11579e+03 1.22296e+04 2.59078e+01 4.17968e+01 -9.09807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49165e+04 -1.53501e+04 -1.25834e+05 3.14904e+04 -9.43439e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 8.47291e+01 1.95437e-04 DD step 31143999 load imb.: force 18.0% Step Time Lambda 31144000 622880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12333e+03 1.20349e+04 4.99654e+01 7.23477e+01 -9.13663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50564e+04 -1.53878e+04 -1.26530e+05 3.12574e+04 -9.52726e+04 Temperature Pressure (bar) Constr. rmsd 2.98992e+02 2.62733e+01 2.06841e-04 DD step 31144499 load imb.: force 20.3% Step Time Lambda 31144500 622890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07702e+03 1.22600e+04 3.83032e+01 6.37306e+01 -9.13153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49482e+04 -1.53150e+04 -1.26140e+05 3.12208e+04 -9.49187e+04 Temperature Pressure (bar) Constr. rmsd 2.98643e+02 -1.15245e+02 1.93929e-04 DD step 31144999 load imb.: force 17.5% Step Time Lambda 31145000 622900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98344e+03 1.18962e+04 3.62288e+01 6.91578e+01 -9.15253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44928e+04 -1.52300e+04 -1.26263e+05 3.13012e+04 -9.49620e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 9.04926e+00 1.85003e-04 DD step 31145499 load imb.: force 18.5% Step Time Lambda 31145500 622910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06297e+03 1.21433e+04 4.02213e+01 5.82466e+01 -9.13247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49439e+04 -1.52315e+04 -1.26195e+05 3.12007e+04 -9.49948e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 -3.62482e+01 1.95232e-04 DD step 31145999 load imb.: force 20.6% Step Time Lambda 31146000 622920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93835e+03 1.22838e+04 4.26525e+01 5.78734e+01 -9.16076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46334e+04 -1.52695e+04 -1.26188e+05 3.12335e+04 -9.49543e+04 Temperature Pressure (bar) Constr. rmsd 2.98763e+02 3.16310e+01 1.99921e-04 DD step 31146499 load imb.: force 16.1% Step Time Lambda 31146500 622930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17246e+03 1.23551e+04 5.38078e+01 4.83115e+01 -9.12055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42416e+04 -1.53856e+04 -1.25203e+05 3.13773e+04 -9.38257e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 7.57789e+00 1.97500e-04 DD step 31146999 load imb.: force 17.6% Step Time Lambda 31147000 622940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04850e+03 1.21767e+04 3.33283e+01 6.64957e+01 -9.11085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43658e+04 -1.52000e+04 -1.25349e+05 3.12714e+04 -9.40778e+04 Temperature Pressure (bar) Constr. rmsd 2.99127e+02 4.51769e+01 2.06858e-04 DD step 31147499 load imb.: force 20.2% Step Time Lambda 31147500 622950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23963e+03 1.23448e+04 2.36738e+01 4.40880e+01 -9.16120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48509e+04 -1.54495e+04 -1.26260e+05 3.16108e+04 -9.46494e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 -4.97046e+01 1.98020e-04 DD step 31147999 load imb.: force 21.6% Step Time Lambda 31148000 622960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05283e+03 1.21619e+04 3.99270e+01 6.85208e+01 -9.11177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53892e+04 -1.52360e+04 -1.26420e+05 3.15845e+04 -9.48353e+04 Temperature Pressure (bar) Constr. rmsd 3.02121e+02 4.38351e+01 1.93091e-04 DD step 31148499 load imb.: force 21.6% Step Time Lambda 31148500 622970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97973e+03 1.23697e+04 2.87059e+01 6.28432e+01 -9.11245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53059e+04 -1.53103e+04 -1.26300e+05 3.09686e+04 -9.53312e+04 Temperature Pressure (bar) Constr. rmsd 2.96230e+02 6.29088e+01 1.82855e-04 DD step 31148999 load imb.: force 20.8% Step Time Lambda 31149000 622980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99018e+03 1.24112e+04 3.74495e+01 5.61748e+01 -9.12236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53281e+04 -1.53795e+04 -1.26436e+05 3.12218e+04 -9.52143e+04 Temperature Pressure (bar) Constr. rmsd 2.98652e+02 4.17510e+01 1.90410e-04 DD step 31149499 load imb.: force 24.1% Step Time Lambda 31149500 622990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97396e+03 1.22244e+04 3.01041e+01 6.01834e+01 -9.13077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50377e+04 -1.52998e+04 -1.26357e+05 3.11759e+04 -9.51808e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 -2.37569e+01 1.96395e-04 DD step 31149999 load imb.: force 20.0% Step Time Lambda 31150000 623000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10951e+03 1.23115e+04 3.24270e+01 7.13323e+01 -9.09506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49339e+04 -1.52175e+04 -1.25577e+05 3.09056e+04 -9.46718e+04 Temperature Pressure (bar) Constr. rmsd 2.95627e+02 -3.43714e+01 1.98927e-04 DD step 31150499 load imb.: force 22.3% Step Time Lambda 31150500 623010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11435e+03 1.23867e+04 3.02673e+01 6.22774e+01 -9.14504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43390e+04 -1.51909e+04 -1.25387e+05 3.20383e+04 -9.33483e+04 Temperature Pressure (bar) Constr. rmsd 3.06462e+02 -3.17996e+01 1.86018e-04 DD step 31150999 load imb.: force 19.9% Step Time Lambda 31151000 623020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12215e+03 1.23726e+04 3.74919e+01 6.84378e+01 -9.12076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48996e+04 -1.52796e+04 -1.25786e+05 3.17016e+04 -9.40845e+04 Temperature Pressure (bar) Constr. rmsd 3.03241e+02 -1.69095e+01 1.98430e-04 DD step 31151499 load imb.: force 18.5% Step Time Lambda 31151500 623030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17037e+03 1.22847e+04 3.95604e+01 5.27914e+01 -9.10907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48429e+04 -1.53220e+04 -1.25708e+05 3.15606e+04 -9.41476e+04 Temperature Pressure (bar) Constr. rmsd 3.01893e+02 6.61016e+01 1.96328e-04 DD step 31151999 load imb.: force 18.3% Step Time Lambda 31152000 623040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02516e+03 1.23244e+04 3.47372e+01 7.66057e+01 -9.09741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48535e+04 -1.51680e+04 -1.25535e+05 3.13483e+04 -9.41865e+04 Temperature Pressure (bar) Constr. rmsd 2.99862e+02 5.28193e+01 1.94401e-04 DD step 31152499 load imb.: force 18.8% Step Time Lambda 31152500 623050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09049e+03 1.21672e+04 2.47972e+01 8.29106e+01 -9.19440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42785e+04 -1.51588e+04 -1.26016e+05 3.17816e+04 -9.42343e+04 Temperature Pressure (bar) Constr. rmsd 3.04006e+02 4.94195e+00 1.93005e-04 DD step 31152999 load imb.: force 22.0% Step Time Lambda 31153000 623060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96649e+03 1.23768e+04 3.99084e+01 7.03736e+01 -9.10838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58871e+04 -1.53312e+04 -1.26848e+05 3.08213e+04 -9.60271e+04 Temperature Pressure (bar) Constr. rmsd 2.94821e+02 -6.50008e+01 1.79462e-04 DD step 31153499 load imb.: force 20.7% Step Time Lambda 31153500 623070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09347e+03 1.23119e+04 4.20034e+01 6.11153e+01 -9.03500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57017e+04 -1.54312e+04 -1.25974e+05 3.12358e+04 -9.47386e+04 Temperature Pressure (bar) Constr. rmsd 2.98785e+02 7.79019e+01 1.96545e-04 DD step 31153999 load imb.: force 19.7% Step Time Lambda 31154000 623080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10841e+03 1.22890e+04 4.02018e+01 7.34681e+01 -9.19430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42990e+04 -1.52235e+04 -1.25954e+05 3.07951e+04 -9.51594e+04 Temperature Pressure (bar) Constr. rmsd 2.94570e+02 -4.80518e+00 1.90900e-04 DD step 31154499 load imb.: force 18.9% Step Time Lambda 31154500 623090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80180e+03 1.22459e+04 3.09029e+01 7.01561e+01 -9.13595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49489e+04 -1.52176e+04 -1.26377e+05 3.14054e+04 -9.49718e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 3.32803e+01 1.90548e-04 DD step 31154999 load imb.: force 21.2% Step Time Lambda 31155000 623100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07183e+03 1.23330e+04 3.60763e+01 8.35424e+01 -9.09414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53192e+04 -1.53811e+04 -1.26117e+05 3.08003e+04 -9.53170e+04 Temperature Pressure (bar) Constr. rmsd 2.94620e+02 -7.08830e+00 1.89104e-04 DD step 31155499 load imb.: force 18.2% Step Time Lambda 31155500 623110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99842e+03 1.21375e+04 3.58901e+01 8.04334e+01 -9.11774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47910e+04 -1.52731e+04 -1.25989e+05 3.11415e+04 -9.48478e+04 Temperature Pressure (bar) Constr. rmsd 2.97884e+02 4.23345e+01 1.96278e-04 DD step 31155999 load imb.: force 18.1% Step Time Lambda 31156000 623120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00408e+03 1.21224e+04 2.82446e+01 6.16738e+01 -9.12188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50398e+04 -1.51602e+04 -1.26202e+05 3.16873e+04 -9.45151e+04 Temperature Pressure (bar) Constr. rmsd 3.03105e+02 5.50969e+01 2.13917e-04 DD step 31156499 load imb.: force 18.8% Step Time Lambda 31156500 623130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00770e+03 1.22851e+04 2.24023e+01 6.20792e+01 -9.09722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53801e+04 -1.53445e+04 -1.26320e+05 3.14869e+04 -9.48326e+04 Temperature Pressure (bar) Constr. rmsd 3.01187e+02 -9.46401e+01 1.93200e-04 DD step 31156999 load imb.: force 20.3% Step Time Lambda 31157000 623140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01670e+03 1.21303e+04 2.85466e+01 5.14642e+01 -9.08505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50805e+04 -1.53062e+04 -1.26010e+05 3.12067e+04 -9.48035e+04 Temperature Pressure (bar) Constr. rmsd 2.98507e+02 5.65287e+01 1.86093e-04 DD step 31157499 load imb.: force 18.3% Step Time Lambda 31157500 623150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14821e+03 1.22198e+04 5.39996e+01 6.28579e+01 -9.11344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47192e+04 -1.53106e+04 -1.25679e+05 3.12179e+04 -9.44614e+04 Temperature Pressure (bar) Constr. rmsd 2.98614e+02 6.51783e+01 1.96498e-04 DD step 31157999 load imb.: force 17.4% Step Time Lambda 31158000 623160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97943e+03 1.23360e+04 3.71102e+01 6.33029e+01 -9.14062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45982e+04 -1.51792e+04 -1.25768e+05 3.20791e+04 -9.36885e+04 Temperature Pressure (bar) Constr. rmsd 3.06852e+02 -4.42454e+01 2.06139e-04 DD step 31158499 load imb.: force 21.4% Step Time Lambda 31158500 623170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13816e+03 1.25062e+04 2.97242e+01 3.28320e+01 -9.12621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49741e+04 -1.54153e+04 -1.25945e+05 3.12524e+04 -9.46922e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 -7.42636e+01 1.97809e-04 DD step 31158999 load imb.: force 18.0% Step Time Lambda 31159000 623180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07986e+03 1.21289e+04 1.88709e+01 7.82411e+01 -9.11100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56013e+04 -1.51404e+04 -1.26546e+05 3.13765e+04 -9.51694e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 9.07913e+01 2.01710e-04 DD step 31159499 load imb.: force 17.9% Step Time Lambda 31159500 623190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13686e+03 1.26165e+04 3.49142e+01 4.46977e+01 -9.11486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48964e+04 -1.54737e+04 -1.25686e+05 3.10157e+04 -9.46700e+04 Temperature Pressure (bar) Constr. rmsd 2.96680e+02 -1.30397e+01 1.96337e-04 DD step 31159999 load imb.: force 19.5% Step Time Lambda 31160000 623200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05627e+03 1.19731e+04 3.74314e+01 4.83705e+01 -9.16266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44784e+04 -1.52065e+04 -1.26196e+05 3.15482e+04 -9.46482e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 -2.10981e+01 1.90181e-04 DD step 31160499 load imb.: force 17.7% Step Time Lambda 31160500 623210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99366e+03 1.20660e+04 2.77183e+01 5.91103e+01 -9.13443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44945e+04 -1.52253e+04 -1.25918e+05 3.16314e+04 -9.42862e+04 Temperature Pressure (bar) Constr. rmsd 3.02570e+02 5.31778e+01 2.00132e-04 DD step 31160999 load imb.: force 20.6% Step Time Lambda 31161000 623220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00914e+03 1.20367e+04 1.61845e+01 4.90279e+01 -9.10054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44854e+04 -1.50932e+04 -1.25473e+05 3.15586e+04 -9.39143e+04 Temperature Pressure (bar) Constr. rmsd 3.01874e+02 4.14219e+00 1.91805e-04 DD step 31161499 load imb.: force 21.0% Step Time Lambda 31161500 623230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02393e+03 1.22419e+04 3.24059e+01 6.05911e+01 -9.12838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49521e+04 -1.54207e+04 -1.26298e+05 3.17323e+04 -9.45655e+04 Temperature Pressure (bar) Constr. rmsd 3.03535e+02 -1.40064e+01 1.99611e-04 DD step 31161999 load imb.: force 19.5% Step Time Lambda 31162000 623240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06087e+03 1.22659e+04 3.48426e+01 6.63330e+01 -9.09233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47152e+04 -1.54139e+04 -1.25624e+05 3.08712e+04 -9.47533e+04 Temperature Pressure (bar) Constr. rmsd 2.95298e+02 6.22526e+00 1.85813e-04 DD step 31162499 load imb.: force 19.9% Step Time Lambda 31162500 623250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97043e+03 1.23428e+04 4.09271e+01 4.92325e+01 -9.13446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47193e+04 -1.52815e+04 -1.25942e+05 3.12196e+04 -9.47224e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 -7.80756e+01 1.98634e-04 DD step 31162999 load imb.: force 19.9% Step Time Lambda 31163000 623260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22371e+03 1.20349e+04 3.42911e+01 5.54258e+01 -9.15340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48524e+04 -1.52778e+04 -1.26316e+05 3.11186e+04 -9.51974e+04 Temperature Pressure (bar) Constr. rmsd 2.97665e+02 1.61441e+02 1.83377e-04 DD step 31163499 load imb.: force 20.3% Step Time Lambda 31163500 623270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24270e+03 1.25363e+04 3.40264e+01 7.49938e+01 -9.13791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49351e+04 -1.53805e+04 -1.25807e+05 3.12953e+04 -9.45115e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 -6.95517e+01 1.97160e-04 DD step 31163999 load imb.: force 18.6% Step Time Lambda 31164000 623280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89107e+03 1.22990e+04 2.56172e+01 7.96955e+01 -9.12474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45432e+04 -1.51982e+04 -1.25693e+05 3.19860e+04 -9.37074e+04 Temperature Pressure (bar) Constr. rmsd 3.05962e+02 -4.63124e+01 2.08076e-04 DD step 31164499 load imb.: force 19.1% Step Time Lambda 31164500 623290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20220e+03 1.21793e+04 3.63240e+01 3.74890e+01 -9.14934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39400e+04 -1.52491e+04 -1.25227e+05 3.19477e+04 -9.32795e+04 Temperature Pressure (bar) Constr. rmsd 3.05595e+02 3.86151e+01 2.00570e-04 DD step 31164999 load imb.: force 19.4% Step Time Lambda 31165000 623300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11991e+03 1.23864e+04 4.89312e+01 7.59993e+01 -9.11077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46951e+04 -1.52719e+04 -1.25443e+05 3.16764e+04 -9.37671e+04 Temperature Pressure (bar) Constr. rmsd 3.03000e+02 -1.24256e+02 1.84778e-04 DD step 31165499 load imb.: force 16.1% Step Time Lambda 31165500 623310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02686e+03 1.21671e+04 4.53908e+01 7.19899e+01 -9.11952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45139e+04 -1.51560e+04 -1.25554e+05 3.10853e+04 -9.44684e+04 Temperature Pressure (bar) Constr. rmsd 2.97346e+02 -4.33128e+00 2.00231e-04 DD step 31165999 load imb.: force 18.2% Step Time Lambda 31166000 623320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13993e+03 1.22596e+04 3.64370e+01 4.97376e+01 -9.10577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50744e+04 -1.52449e+04 -1.25891e+05 3.13519e+04 -9.45394e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 7.28483e+01 1.94613e-04 DD step 31166499 load imb.: force 18.5% Step Time Lambda 31166500 623330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87094e+03 1.23011e+04 4.21156e+01 6.20188e+01 -9.12379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47412e+04 -1.51742e+04 -1.25877e+05 3.14724e+04 -9.44048e+04 Temperature Pressure (bar) Constr. rmsd 3.01048e+02 5.05820e+01 1.94511e-04 DD step 31166999 load imb.: force 20.6% Step Time Lambda 31167000 623340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19087e+03 1.22996e+04 4.61274e+01 5.51880e+01 -9.11442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48854e+04 -1.53039e+04 -1.25742e+05 3.12535e+04 -9.44883e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 -1.20386e+00 1.90399e-04 DD step 31167499 load imb.: force 20.8% Step Time Lambda 31167500 623350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89453e+03 1.20926e+04 3.25107e+01 6.61170e+01 -9.11003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47756e+04 -1.51904e+04 -1.25981e+05 3.14918e+04 -9.44888e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 8.68028e+01 1.93936e-04 DD step 31167999 load imb.: force 19.7% Step Time Lambda 31168000 623360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01075e+03 1.22285e+04 3.12798e+01 4.09427e+01 -9.14311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51831e+04 -1.53008e+04 -1.26604e+05 3.09367e+04 -9.56668e+04 Temperature Pressure (bar) Constr. rmsd 2.95925e+02 5.38366e+01 1.93939e-04 DD step 31168499 load imb.: force 18.9% Step Time Lambda 31168500 623370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97525e+03 1.22368e+04 2.40763e+01 5.89868e+01 -9.21501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39446e+04 -1.51818e+04 -1.25981e+05 3.13429e+04 -9.46385e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -1.16330e+02 2.02124e-04 DD step 31168999 load imb.: force 17.1% Step Time Lambda 31169000 623380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17876e+03 1.20266e+04 3.38239e+01 5.52922e+01 -9.18986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41354e+04 -1.51469e+04 -1.25886e+05 3.12092e+04 -9.46772e+04 Temperature Pressure (bar) Constr. rmsd 2.98532e+02 -7.07253e+01 2.00711e-04 DD step 31169499 load imb.: force 23.4% Step Time Lambda 31169500 623390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04888e+03 1.22350e+04 3.92532e+01 6.08675e+01 -9.11991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40539e+04 -1.52726e+04 -1.25142e+05 3.07270e+04 -9.44146e+04 Temperature Pressure (bar) Constr. rmsd 2.93919e+02 -3.42938e+01 1.87621e-04 DD step 31169999 load imb.: force 21.1% Step Time Lambda 31170000 623400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05537e+03 1.25626e+04 2.29229e+01 6.53219e+01 -9.04053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55214e+04 -1.53665e+04 -1.25587e+05 3.15155e+04 -9.40716e+04 Temperature Pressure (bar) Constr. rmsd 3.01461e+02 1.22774e+01 2.09473e-04 DD step 31170499 load imb.: force 18.2% Step Time Lambda 31170500 623410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07151e+03 1.23342e+04 1.74678e+01 7.11319e+01 -9.20986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52249e+04 -1.53422e+04 -1.27171e+05 3.13344e+04 -9.58370e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 -7.04890e+01 2.02933e-04 DD step 31170999 load imb.: force 21.1% Step Time Lambda 31171000 623420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06445e+03 1.22861e+04 4.10722e+01 5.89644e+01 -9.13920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49907e+04 -1.53453e+04 -1.26277e+05 3.11701e+04 -9.51073e+04 Temperature Pressure (bar) Constr. rmsd 2.98157e+02 -3.84085e+01 1.93513e-04 DD step 31171499 load imb.: force 20.2% Step Time Lambda 31171500 623430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98989e+03 1.21587e+04 3.74642e+01 7.70000e+01 -9.17374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52404e+04 -1.53882e+04 -1.27103e+05 3.14301e+04 -9.56729e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 -2.99689e+01 1.97070e-04 DD step 31171999 load imb.: force 21.2% Step Time Lambda 31172000 623440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92724e+03 1.21983e+04 3.00677e+01 5.98456e+01 -9.16455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44472e+04 -1.52467e+04 -1.26124e+05 3.14706e+04 -9.46534e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 -4.20099e+01 1.97220e-04 DD step 31172499 load imb.: force 21.5% Step Time Lambda 31172500 623450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99532e+03 1.21627e+04 1.98634e+01 6.08877e+01 -9.13413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43960e+04 -1.52238e+04 -1.25722e+05 3.14974e+04 -9.42249e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 3.44384e+01 1.93110e-04 DD step 31172999 load imb.: force 20.5% Step Time Lambda 31173000 623460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18740e+03 1.22508e+04 3.48967e+01 4.78085e+01 -9.17419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47567e+04 -1.52283e+04 -1.26206e+05 3.09794e+04 -9.52267e+04 Temperature Pressure (bar) Constr. rmsd 2.96333e+02 1.03378e+00 2.08244e-04 DD step 31173499 load imb.: force 18.6% Step Time Lambda 31173500 623470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11759e+03 1.20444e+04 3.50401e+01 5.34800e+01 -9.14647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46123e+04 -1.51373e+04 -1.25964e+05 3.17559e+04 -9.42079e+04 Temperature Pressure (bar) Constr. rmsd 3.03761e+02 -6.36910e+00 1.97213e-04 DD step 31173999 load imb.: force 16.4% Step Time Lambda 31174000 623480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17702e+03 1.21253e+04 2.22075e+01 5.79973e+01 -9.13135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49865e+04 -1.51845e+04 -1.26102e+05 3.15796e+04 -9.45224e+04 Temperature Pressure (bar) Constr. rmsd 3.02074e+02 3.12353e+01 2.03535e-04 DD step 31174499 load imb.: force 17.9% Step Time Lambda 31174500 623490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08443e+03 1.22234e+04 4.45805e+01 9.59842e+01 -9.20728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45816e+04 -1.52396e+04 -1.26446e+05 3.14615e+04 -9.49841e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 -5.11136e+01 1.95868e-04 DD step 31174999 load imb.: force 18.2% Step Time Lambda 31175000 623500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99029e+03 1.23207e+04 3.08180e+01 3.97531e+01 -9.16761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50650e+04 -1.53331e+04 -1.26693e+05 3.11789e+04 -9.55137e+04 Temperature Pressure (bar) Constr. rmsd 2.98242e+02 6.39024e+01 1.94592e-04 DD step 31175499 load imb.: force 21.0% Step Time Lambda 31175500 623510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92122e+03 1.20991e+04 1.87453e+01 8.08259e+01 -9.08820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51321e+04 -1.51945e+04 -1.26089e+05 3.16402e+04 -9.44486e+04 Temperature Pressure (bar) Constr. rmsd 3.02654e+02 2.18962e+01 1.93048e-04 DD step 31175999 load imb.: force 21.4% Step Time Lambda 31176000 623520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04852e+03 1.20247e+04 2.28236e+01 7.74985e+01 -9.15406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42852e+04 -1.51869e+04 -1.25839e+05 3.11749e+04 -9.46643e+04 Temperature Pressure (bar) Constr. rmsd 2.98203e+02 -3.48953e+01 1.80872e-04 DD step 31176499 load imb.: force 21.1% Step Time Lambda 31176500 623530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90346e+03 1.22316e+04 3.61652e+01 4.03488e+01 -9.10772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46765e+04 -1.53327e+04 -1.25875e+05 3.12495e+04 -9.46253e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 -5.74246e+01 1.82291e-04 DD step 31176999 load imb.: force 19.1% Step Time Lambda 31177000 623540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09071e+03 1.21271e+04 3.59611e+01 7.07452e+01 -9.14113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45233e+04 -1.53449e+04 -1.25955e+05 3.14303e+04 -9.45246e+04 Temperature Pressure (bar) Constr. rmsd 3.00646e+02 -3.90351e+01 1.93157e-04 DD step 31177499 load imb.: force 19.4% Step Time Lambda 31177500 623550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00302e+03 1.21830e+04 2.85992e+01 5.68417e+01 -9.16542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46711e+04 -1.53753e+04 -1.26429e+05 3.14529e+04 -9.49763e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 7.48794e+01 2.03761e-04 DD step 31177999 load imb.: force 16.5% Step Time Lambda 31178000 623560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02743e+03 1.21369e+04 2.87207e+01 5.78565e+01 -9.15379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48776e+04 -1.51073e+04 -1.26272e+05 3.07447e+04 -9.55271e+04 Temperature Pressure (bar) Constr. rmsd 2.94088e+02 1.34645e+01 1.91901e-04 DD step 31178499 load imb.: force 18.6% Step Time Lambda 31178500 623570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95887e+03 1.22143e+04 4.84672e+01 3.81069e+01 -9.17143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46481e+04 -1.52247e+04 -1.26327e+05 3.13527e+04 -9.49747e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 3.91489e+01 1.93132e-04 DD step 31178999 load imb.: force 23.6% Step Time Lambda 31179000 623580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88614e+03 1.22684e+04 2.26691e+01 6.03402e+01 -9.14634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52568e+04 -1.51472e+04 -1.26630e+05 3.19495e+04 -9.46803e+04 Temperature Pressure (bar) Constr. rmsd 3.05612e+02 -4.22674e+01 2.04519e-04 DD step 31179499 load imb.: force 22.5% Step Time Lambda 31179500 623590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13037e+03 1.20822e+04 4.43657e+01 4.23258e+01 -9.10629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50729e+04 -1.52296e+04 -1.26066e+05 3.07061e+04 -9.53601e+04 Temperature Pressure (bar) Constr. rmsd 2.93719e+02 -1.20858e+01 1.87414e-04 DD step 31179999 load imb.: force 15.6% Step Time Lambda 31180000 623600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40629e+03 1.22220e+04 2.30272e+01 6.32149e+01 -9.07735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46547e+04 -1.53762e+04 -1.25090e+05 3.12626e+04 -9.38274e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 4.04682e+01 1.92480e-04 DD step 31180499 load imb.: force 18.5% Step Time Lambda 31180500 623610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04020e+03 1.20167e+04 2.96249e+01 4.88042e+01 -9.08910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44815e+04 -1.52494e+04 -1.25487e+05 3.13107e+04 -9.41758e+04 Temperature Pressure (bar) Constr. rmsd 2.99502e+02 9.42263e+01 1.90296e-04 DD step 31180999 load imb.: force 17.8% Step Time Lambda 31181000 623620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11769e+03 1.21622e+04 2.40294e+01 5.41542e+01 -9.16102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44835e+04 -1.52973e+04 -1.26033e+05 3.14486e+04 -9.45842e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 -6.02765e+01 1.97368e-04 DD step 31181499 load imb.: force 19.0% Step Time Lambda 31181500 623630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99219e+03 1.22740e+04 2.63716e+01 8.76103e+01 -9.14673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44122e+04 -1.52830e+04 -1.25782e+05 3.17071e+04 -9.40752e+04 Temperature Pressure (bar) Constr. rmsd 3.03294e+02 -4.37373e+01 1.95378e-04 DD step 31181999 load imb.: force 23.3% Step Time Lambda 31182000 623640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09952e+03 1.24873e+04 2.76686e+01 4.45408e+01 -9.06714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59385e+04 -1.55115e+04 -1.26462e+05 3.10980e+04 -9.53645e+04 Temperature Pressure (bar) Constr. rmsd 2.97468e+02 3.69057e+01 1.86865e-04 DD step 31182499 load imb.: force 20.8% Step Time Lambda 31182500 623650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07447e+03 1.21456e+04 2.62854e+01 8.36119e+01 -9.11370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50471e+04 -1.52722e+04 -1.26126e+05 3.14677e+04 -9.46587e+04 Temperature Pressure (bar) Constr. rmsd 3.01004e+02 4.74669e+01 1.99139e-04 DD step 31182999 load imb.: force 18.2% Step Time Lambda 31183000 623660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03053e+03 1.21507e+04 3.86605e+01 7.72531e+01 -9.12565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47080e+04 -1.52742e+04 -1.25942e+05 3.16935e+04 -9.42482e+04 Temperature Pressure (bar) Constr. rmsd 3.03164e+02 -1.62638e+01 1.95215e-04 DD step 31183499 load imb.: force 20.8% Step Time Lambda 31183500 623670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06208e+03 1.22510e+04 3.59541e+01 8.35693e+01 -9.11282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48647e+04 -1.52350e+04 -1.25795e+05 3.12639e+04 -9.45316e+04 Temperature Pressure (bar) Constr. rmsd 2.99054e+02 4.88427e+01 1.84776e-04 DD step 31183999 load imb.: force 22.9% Step Time Lambda 31184000 623680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88544e+03 1.22240e+04 2.45453e+01 6.96290e+01 -9.12285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49641e+04 -1.52136e+04 -1.26202e+05 3.10862e+04 -9.51163e+04 Temperature Pressure (bar) Constr. rmsd 2.97355e+02 -1.60986e+01 1.96098e-04 DD step 31184499 load imb.: force 18.8% Step Time Lambda 31184500 623690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06956e+03 1.22575e+04 3.05440e+01 5.03275e+01 -9.14176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47454e+04 -1.51785e+04 -1.25933e+05 3.17645e+04 -9.41690e+04 Temperature Pressure (bar) Constr. rmsd 3.03843e+02 -2.65048e+01 1.92071e-04 DD step 31184999 load imb.: force 18.4% Step Time Lambda 31185000 623700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19931e+03 1.24071e+04 1.89191e+01 5.41877e+01 -9.10467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55122e+04 -1.53926e+04 -1.26272e+05 3.10306e+04 -9.52414e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 -2.99235e+01 1.84498e-04 DD step 31185499 load imb.: force 18.4% Step Time Lambda 31185500 623710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90260e+03 1.22615e+04 3.34438e+01 8.38301e+01 -9.07415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47914e+04 -1.52407e+04 -1.25492e+05 3.14362e+04 -9.40560e+04 Temperature Pressure (bar) Constr. rmsd 3.00702e+02 1.35611e+01 1.98742e-04 DD step 31185999 load imb.: force 18.3% Step Time Lambda 31186000 623720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97151e+03 1.21234e+04 2.59601e+01 5.70150e+01 -9.12868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43630e+04 -1.52092e+04 -1.25681e+05 3.11639e+04 -9.45172e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 4.97018e+01 1.94427e-04 DD step 31186499 load imb.: force 18.6% Step Time Lambda 31186500 623730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89081e+03 1.22393e+04 3.38071e+01 6.65608e+01 -9.04461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49604e+04 -1.52071e+04 -1.25383e+05 3.11583e+04 -9.42249e+04 Temperature Pressure (bar) Constr. rmsd 2.98044e+02 -4.70207e+01 1.97181e-04 DD step 31186999 load imb.: force 17.7% Step Time Lambda 31187000 623740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08251e+03 1.24234e+04 4.63638e+01 5.61431e+01 -9.13795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48032e+04 -1.53932e+04 -1.25967e+05 3.16010e+04 -9.43665e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 -1.00559e+02 2.06105e-04 DD step 31187499 load imb.: force 18.9% Step Time Lambda 31187500 623750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02113e+03 1.22477e+04 3.75681e+01 5.93597e+01 -9.13393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44534e+04 -1.51080e+04 -1.25535e+05 3.13155e+04 -9.42194e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 2.42560e+01 1.90072e-04 DD step 31187999 load imb.: force 22.0% Step Time Lambda 31188000 623760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04457e+03 1.22834e+04 3.80452e+01 6.16610e+01 -9.12136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47745e+04 -1.52188e+04 -1.25779e+05 3.15718e+04 -9.42075e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 -7.18383e+01 1.96962e-04 DD step 31188499 load imb.: force 19.5% Step Time Lambda 31188500 623770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12961e+03 1.22389e+04 3.81166e+01 4.52043e+01 -9.12472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48289e+04 -1.52475e+04 -1.25872e+05 3.13626e+04 -9.45093e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 6.10887e+01 2.01951e-04 DD step 31188999 load imb.: force 17.4% Step Time Lambda 31189000 623780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00763e+03 1.23246e+04 5.22231e+01 7.82107e+01 -9.17239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48681e+04 -1.52836e+04 -1.26413e+05 3.12349e+04 -9.51779e+04 Temperature Pressure (bar) Constr. rmsd 2.98777e+02 8.14063e+00 2.01933e-04 DD step 31189499 load imb.: force 17.3% Step Time Lambda 31189500 623790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16931e+03 1.21974e+04 2.65559e+01 5.34306e+01 -9.14307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43716e+04 -1.51957e+04 -1.25551e+05 3.14356e+04 -9.41156e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 4.63743e+01 2.10169e-04 DD step 31189999 load imb.: force 16.6% Step Time Lambda 31190000 623800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87129e+03 1.21365e+04 3.06475e+01 7.18987e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43260e+04 -1.51500e+04 -1.25584e+05 3.12664e+04 -9.43179e+04 Temperature Pressure (bar) Constr. rmsd 2.99079e+02 3.80854e+01 1.98507e-04 DD step 31190499 load imb.: force 23.0% Step Time Lambda 31190500 623810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01800e+03 1.21247e+04 4.17496e+01 6.27244e+01 -9.08569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45926e+04 -1.51223e+04 -1.25325e+05 3.18467e+04 -9.34779e+04 Temperature Pressure (bar) Constr. rmsd 3.04630e+02 -6.40906e+01 2.09397e-04 DD step 31190999 load imb.: force 18.1% Step Time Lambda 31191000 623820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03829e+03 1.25862e+04 2.48323e+01 7.27082e+01 -9.10174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57094e+04 -1.54319e+04 -1.26437e+05 3.16258e+04 -9.48109e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 7.99823e+01 1.98941e-04 DD step 31191499 load imb.: force 19.0% Step Time Lambda 31191500 623830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17692e+03 1.23440e+04 4.78768e+01 4.40440e+01 -9.12894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52789e+04 -1.53012e+04 -1.26257e+05 3.09121e+04 -9.53447e+04 Temperature Pressure (bar) Constr. rmsd 2.95689e+02 -2.67325e+01 1.97866e-04 DD step 31191999 load imb.: force 17.0% Step Time Lambda 31192000 623840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00619e+03 1.21579e+04 4.93469e+01 7.47673e+01 -9.14775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46292e+04 -1.52215e+04 -1.26040e+05 3.17038e+04 -9.43362e+04 Temperature Pressure (bar) Constr. rmsd 3.03262e+02 -6.40992e+01 1.95989e-04 DD step 31192499 load imb.: force 18.7% Step Time Lambda 31192500 623850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07540e+03 1.21471e+04 4.61110e+01 7.03009e+01 -9.08738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50693e+04 -1.52344e+04 -1.25839e+05 3.10537e+04 -9.47848e+04 Temperature Pressure (bar) Constr. rmsd 2.97044e+02 -3.04072e+01 2.00948e-04 DD step 31192999 load imb.: force 21.0% Step Time Lambda 31193000 623860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20870e+03 1.21418e+04 3.06595e+01 8.40819e+01 -9.09554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46864e+04 -1.51438e+04 -1.25320e+05 3.11357e+04 -9.41847e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 -1.48452e+01 2.08567e-04 DD step 31193499 load imb.: force 17.9% Step Time Lambda 31193500 623870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16195e+03 1.20309e+04 3.04571e+01 6.12781e+01 -9.11935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46378e+04 -1.52698e+04 -1.25817e+05 3.12224e+04 -9.45942e+04 Temperature Pressure (bar) Constr. rmsd 2.98658e+02 -5.44425e+00 1.90696e-04 DD step 31193999 load imb.: force 19.5% Step Time Lambda 31194000 623880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01617e+03 1.22637e+04 4.08828e+01 5.76944e+01 -9.14904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48786e+04 -1.53280e+04 -1.26319e+05 3.17427e+04 -9.45759e+04 Temperature Pressure (bar) Constr. rmsd 3.03635e+02 -1.11835e+02 1.98361e-04 DD step 31194499 load imb.: force 19.6% Step Time Lambda 31194500 623890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08019e+03 1.21742e+04 4.04004e+01 5.95466e+01 -9.17111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48536e+04 -1.53134e+04 -1.26524e+05 3.13073e+04 -9.52164e+04 Temperature Pressure (bar) Constr. rmsd 2.99470e+02 -5.68018e+00 1.92501e-04 DD step 31194999 load imb.: force 19.2% Step Time Lambda 31195000 623900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98472e+03 1.24882e+04 4.12256e+01 5.03594e+01 -9.08871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47709e+04 -1.52906e+04 -1.25384e+05 3.14539e+04 -9.39302e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 7.07649e+01 1.95183e-04 DD step 31195499 load imb.: force 17.8% Step Time Lambda 31195500 623910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09534e+03 1.22162e+04 2.92488e+01 5.86383e+01 -9.15667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47081e+04 -1.51384e+04 -1.26014e+05 3.10678e+04 -9.49459e+04 Temperature Pressure (bar) Constr. rmsd 2.97179e+02 6.19475e+01 1.93763e-04 DD step 31195999 load imb.: force 16.6% Step Time Lambda 31196000 623920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16490e+03 1.22973e+04 2.90565e+01 4.33383e+01 -9.14313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49133e+04 -1.52391e+04 -1.26049e+05 3.12579e+04 -9.47912e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 2.80570e+00 1.97907e-04 DD step 31196499 load imb.: force 17.5% Step Time Lambda 31196500 623930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02378e+03 1.23673e+04 4.20969e+01 7.22756e+01 -9.14496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47813e+04 -1.53031e+04 -1.26029e+05 3.14578e+04 -9.45708e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 2.10646e+01 1.94952e-04 DD step 31196999 load imb.: force 17.1% Step Time Lambda 31197000 623940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91832e+03 1.21943e+04 4.58727e+01 6.71729e+01 -9.12826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46743e+04 -1.51270e+04 -1.25858e+05 3.08990e+04 -9.49593e+04 Temperature Pressure (bar) Constr. rmsd 2.95564e+02 -1.28725e+01 1.99914e-04 DD step 31197499 load imb.: force 18.8% Step Time Lambda 31197500 623950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13932e+03 1.23729e+04 5.01519e+01 5.62294e+01 -9.16903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48336e+04 -1.53640e+04 -1.26269e+05 3.13315e+04 -9.49378e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 -8.24494e+01 1.92141e-04 DD step 31197999 load imb.: force 17.8% Step Time Lambda 31198000 623960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04577e+03 1.22403e+04 5.14703e+01 6.91151e+01 -9.12470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49402e+04 -1.52991e+04 -1.26080e+05 3.12058e+04 -9.48739e+04 Temperature Pressure (bar) Constr. rmsd 2.98498e+02 4.48460e+01 1.94854e-04 DD step 31198499 load imb.: force 18.8% Step Time Lambda 31198500 623970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15647e+03 1.21459e+04 2.78924e+01 6.01927e+01 -9.12840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48372e+04 -1.52277e+04 -1.25958e+05 3.12461e+04 -9.47124e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 3.38298e-01 1.92724e-04 DD step 31198999 load imb.: force 19.5% Step Time Lambda 31199000 623980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15186e+03 1.23745e+04 3.09553e+01 7.23544e+01 -9.15551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51304e+04 -1.54245e+04 -1.26480e+05 3.13343e+04 -9.51460e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 -4.58052e+01 1.99441e-04 DD step 31199499 load imb.: force 18.9% Step Time Lambda 31199500 623990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14172e+03 1.22190e+04 2.19409e+01 5.09700e+01 -9.12513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46647e+04 -1.51773e+04 -1.25660e+05 3.14450e+04 -9.42148e+04 Temperature Pressure (bar) Constr. rmsd 3.00787e+02 -1.95365e+00 1.95220e-04 DD step 31199999 load imb.: force 16.6% Step Time Lambda 31200000 624000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12401e+03 1.21100e+04 2.16236e+01 5.95406e+01 -9.10748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47554e+04 -1.53993e+04 -1.25914e+05 3.12432e+04 -9.46710e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 2.08730e+01 2.00378e-04 DD step 31200499 load imb.: force 21.9% Step Time Lambda 31200500 624010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03609e+03 1.21506e+04 3.45678e+01 6.34513e+01 -9.16771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45064e+04 -1.51868e+04 -1.26086e+05 3.12718e+04 -9.48138e+04 Temperature Pressure (bar) Constr. rmsd 2.99130e+02 -5.79661e+01 1.99770e-04 DD step 31200999 load imb.: force 20.7% Step Time Lambda 31201000 624020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10937e+03 1.22618e+04 4.18737e+01 7.89684e+01 -9.06544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52315e+04 -1.54115e+04 -1.25805e+05 3.13956e+04 -9.44097e+04 Temperature Pressure (bar) Constr. rmsd 3.00314e+02 1.06695e+02 1.93928e-04 DD step 31201499 load imb.: force 20.7% Step Time Lambda 31201500 624030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11911e+03 1.20486e+04 2.08648e+01 4.46247e+01 -9.14999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43194e+04 -1.50542e+04 -1.25640e+05 3.14438e+04 -9.41966e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 -1.26726e+01 1.88169e-04 DD step 31201999 load imb.: force 18.6% Step Time Lambda 31202000 624040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02965e+03 1.22049e+04 3.46280e+01 7.74838e+01 -9.13739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48133e+04 -1.52711e+04 -1.26112e+05 3.10660e+04 -9.50456e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 4.25511e+01 1.94297e-04 DD step 31202499 load imb.: force 17.3% Step Time Lambda 31202500 624050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01980e+03 1.22952e+04 2.46759e+01 5.57620e+01 -9.09793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49163e+04 -1.52400e+04 -1.25740e+05 3.07476e+04 -9.49925e+04 Temperature Pressure (bar) Constr. rmsd 2.94116e+02 3.22447e+01 1.85121e-04 DD step 31202999 load imb.: force 19.1% Step Time Lambda 31203000 624060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02950e+03 1.24125e+04 3.88895e+01 4.43918e+01 -9.14368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50731e+04 -1.53893e+04 -1.26374e+05 3.11652e+04 -9.52087e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 2.17589e+01 2.07328e-04 DD step 31203499 load imb.: force 16.8% Step Time Lambda 31203500 624070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07437e+03 1.21418e+04 3.18621e+01 4.59524e+01 -9.12059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49090e+04 -1.52190e+04 -1.26040e+05 3.15479e+04 -9.44920e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 4.14255e+01 1.95646e-04 DD step 31203999 load imb.: force 17.1% Step Time Lambda 31204000 624080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98896e+03 1.22397e+04 4.15616e+01 5.36863e+01 -9.13173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49640e+04 -1.52218e+04 -1.26179e+05 3.13675e+04 -9.48116e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 -1.76327e+01 1.94793e-04 DD step 31204499 load imb.: force 18.5% Step Time Lambda 31204500 624090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16200e+03 1.23608e+04 4.16957e+01 4.73568e+01 -9.16752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54722e+04 -1.55039e+04 -1.27040e+05 3.15078e+04 -9.55318e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 -7.40639e+01 1.98521e-04 DD step 31204999 load imb.: force 18.3% Step Time Lambda 31205000 624100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05867e+03 1.23366e+04 4.87309e+01 6.84047e+01 -9.11675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51027e+04 -1.52370e+04 -1.25995e+05 3.15985e+04 -9.43963e+04 Temperature Pressure (bar) Constr. rmsd 3.02255e+02 4.06350e+00 1.89308e-04 DD step 31205499 load imb.: force 19.9% Step Time Lambda 31205500 624110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20372e+03 1.21959e+04 3.60065e+01 6.31179e+01 -9.09079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45089e+04 -1.52367e+04 -1.25155e+05 3.09104e+04 -9.42443e+04 Temperature Pressure (bar) Constr. rmsd 2.95673e+02 -5.85637e+01 1.99820e-04 DD step 31205999 load imb.: force 20.0% Step Time Lambda 31206000 624120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98010e+03 1.23983e+04 3.29532e+01 6.96438e+01 -9.09991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51676e+04 -1.53174e+04 -1.26003e+05 3.12990e+04 -9.47041e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 1.22421e+01 1.86317e-04 DD step 31206499 load imb.: force 17.0% Step Time Lambda 31206500 624130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08140e+03 1.22541e+04 3.19843e+01 5.68802e+01 -9.09343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48351e+04 -1.52519e+04 -1.25597e+05 3.14201e+04 -9.41769e+04 Temperature Pressure (bar) Constr. rmsd 3.00548e+02 9.03802e+00 1.88529e-04 DD step 31206999 load imb.: force 20.0% Step Time Lambda 31207000 624140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17075e+03 1.19589e+04 4.87583e+01 4.86314e+01 -9.12715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44573e+04 -1.53035e+04 -1.25805e+05 3.08523e+04 -9.49530e+04 Temperature Pressure (bar) Constr. rmsd 2.95117e+02 -9.54727e+00 1.83423e-04 DD step 31207499 load imb.: force 18.2% Step Time Lambda 31207500 624150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86698e+03 1.24785e+04 4.72910e+01 5.71044e+01 -9.13086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53095e+04 -1.53986e+04 -1.26567e+05 3.16198e+04 -9.49471e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 -8.68979e+01 1.94779e-04 DD step 31207999 load imb.: force 20.2% Step Time Lambda 31208000 624160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02591e+03 1.24817e+04 5.09996e+01 6.52434e+01 -9.09038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54390e+04 -1.51845e+04 -1.25903e+05 3.19469e+04 -9.39565e+04 Temperature Pressure (bar) Constr. rmsd 3.05587e+02 6.77015e+01 2.00612e-04 DD step 31208499 load imb.: force 20.7% Step Time Lambda 31208500 624170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93114e+03 1.22139e+04 4.01415e+01 8.73753e+01 -9.07123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50793e+04 -1.52424e+04 -1.25761e+05 3.14039e+04 -9.43575e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 1.46534e+01 1.92178e-04 DD step 31208999 load imb.: force 16.6% Step Time Lambda 31209000 624180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97639e+03 1.20613e+04 4.43508e+01 7.19190e+01 -9.04925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51679e+04 -1.51527e+04 -1.25659e+05 3.12166e+04 -9.44425e+04 Temperature Pressure (bar) Constr. rmsd 2.98602e+02 5.42768e+01 2.00169e-04 DD step 31209499 load imb.: force 19.4% Step Time Lambda 31209500 624190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05723e+03 1.23514e+04 4.42031e+01 6.24652e+01 -9.15296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50036e+04 -1.52426e+04 -1.26260e+05 3.16520e+04 -9.46085e+04 Temperature Pressure (bar) Constr. rmsd 3.02767e+02 -1.09924e+01 2.05916e-04 DD step 31209999 load imb.: force 20.9% Step Time Lambda 31210000 624200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17257e+03 1.23010e+04 2.84767e+01 5.65067e+01 -9.11613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41929e+04 -1.52652e+04 -1.25061e+05 3.13340e+04 -9.37268e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -6.27133e+01 1.92851e-04 DD step 31210499 load imb.: force 17.6% Step Time Lambda 31210500 624210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06227e+03 1.24503e+04 3.29791e+01 6.85432e+01 -9.11126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54816e+04 -1.53621e+04 -1.26342e+05 3.11415e+04 -9.52007e+04 Temperature Pressure (bar) Constr. rmsd 2.97883e+02 5.60754e+01 1.90624e-04 DD step 31210999 load imb.: force 18.9% Step Time Lambda 31211000 624220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15791e+03 1.22497e+04 5.77578e+01 7.02310e+01 -9.08354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48007e+04 -1.52291e+04 -1.25330e+05 3.15100e+04 -9.38195e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 1.42913e+01 1.95085e-04 DD step 31211499 load imb.: force 17.7% Step Time Lambda 31211500 624230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06170e+03 1.22243e+04 3.38534e+01 6.63009e+01 -9.15885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43980e+04 -1.51529e+04 -1.25753e+05 3.14012e+04 -9.43521e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 -1.07357e+02 1.94727e-04 DD step 31211999 load imb.: force 17.7% Step Time Lambda 31212000 624240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25325e+03 1.23064e+04 3.16289e+01 7.40362e+01 -9.13624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43391e+04 -1.52822e+04 -1.25318e+05 3.14857e+04 -9.38327e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 -1.92876e+01 2.06885e-04 DD step 31212499 load imb.: force 18.0% Step Time Lambda 31212500 624250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21512e+03 1.21952e+04 2.58428e+01 4.79779e+01 -9.11578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47114e+04 -1.53173e+04 -1.25702e+05 3.12497e+04 -9.44526e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 8.06437e+01 1.93357e-04 DD step 31212999 load imb.: force 17.9% Step Time Lambda 31213000 624260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09713e+03 1.23132e+04 1.96141e+01 6.02774e+01 -9.12115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46424e+04 -1.52859e+04 -1.25650e+05 3.12433e+04 -9.44063e+04 Temperature Pressure (bar) Constr. rmsd 2.98857e+02 -2.32142e+01 1.90058e-04 DD step 31213499 load imb.: force 18.3% Step Time Lambda 31213500 624270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08022e+03 1.22560e+04 2.53573e+01 6.63576e+01 -9.14610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47786e+04 -1.52167e+04 -1.26028e+05 3.15088e+04 -9.45197e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 2.78653e+01 1.98638e-04 DD step 31213999 load imb.: force 21.0% Step Time Lambda 31214000 624280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11077e+03 1.21790e+04 3.15403e+01 4.68784e+01 -9.10110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51379e+04 -1.54086e+04 -1.26189e+05 3.14198e+04 -9.47695e+04 Temperature Pressure (bar) Constr. rmsd 3.00546e+02 2.92078e+01 1.85576e-04 DD step 31214499 load imb.: force 19.4% Step Time Lambda 31214500 624290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12979e+03 1.22122e+04 2.04023e+01 6.23664e+01 -9.09705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45012e+04 -1.52225e+04 -1.25269e+05 3.14248e+04 -9.38446e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 -1.40492e+01 1.91136e-04 DD step 31214999 load imb.: force 18.0% Step Time Lambda 31215000 624300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09223e+03 1.23061e+04 3.46492e+01 6.26325e+01 -9.09816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47921e+04 -1.53773e+04 -1.25655e+05 3.14081e+04 -9.42472e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 5.77702e+01 2.09012e-04 DD step 31215499 load imb.: force 19.9% Step Time Lambda 31215500 624310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04932e+03 1.20934e+04 2.52128e+01 6.25537e+01 -9.15345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46681e+04 -1.51176e+04 -1.26090e+05 3.14878e+04 -9.46020e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 -9.48977e+01 1.91215e-04 DD step 31215999 load imb.: force 19.3% Step Time Lambda 31216000 624320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25513e+03 1.22415e+04 2.79407e+01 4.11434e+01 -9.10461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48708e+04 -1.53194e+04 -1.25670e+05 3.13465e+04 -9.43240e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 -7.88254e+00 2.01144e-04 DD step 31216499 load imb.: force 17.5% Step Time Lambda 31216500 624330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05318e+03 1.22595e+04 4.29204e+01 5.44065e+01 -9.11308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47772e+04 -1.52948e+04 -1.25793e+05 3.12990e+04 -9.44937e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 5.13456e+00 1.92722e-04 DD step 31216999 load imb.: force 21.0% Step Time Lambda 31217000 624340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11140e+03 1.20005e+04 3.66364e+01 4.79065e+01 -9.13468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46002e+04 -1.51434e+04 -1.25894e+05 3.10784e+04 -9.48155e+04 Temperature Pressure (bar) Constr. rmsd 2.97280e+02 -3.33220e+01 1.92534e-04 DD step 31217499 load imb.: force 18.5% Step Time Lambda 31217500 624350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20645e+03 1.22648e+04 3.20837e+01 5.12581e+01 -9.17105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50156e+04 -1.51248e+04 -1.26296e+05 3.12687e+04 -9.50275e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 7.17663e+01 2.06032e-04 DD step 31217999 load imb.: force 19.5% Step Time Lambda 31218000 624360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99370e+03 1.24045e+04 5.09597e+01 5.52569e+01 -9.17543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52364e+04 -1.54061e+04 -1.26892e+05 3.16544e+04 -9.52380e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 -8.61375e+01 1.96213e-04 DD step 31218499 load imb.: force 20.9% Step Time Lambda 31218500 624370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08656e+03 1.22414e+04 2.67284e+01 7.78317e+01 -9.13951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48989e+04 -1.52913e+04 -1.26153e+05 3.12463e+04 -9.49065e+04 Temperature Pressure (bar) Constr. rmsd 2.98886e+02 -3.14289e+01 1.96482e-04 DD step 31218999 load imb.: force 21.6% Step Time Lambda 31219000 624380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14597e+03 1.23487e+04 4.77588e+01 6.61703e+01 -9.10308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53779e+04 -1.53791e+04 -1.26179e+05 3.11488e+04 -9.50304e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 3.65179e+01 1.99573e-04 DD step 31219499 load imb.: force 19.3% Step Time Lambda 31219500 624390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96228e+03 1.22122e+04 3.15248e+01 5.34139e+01 -9.14984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47972e+04 -1.52922e+04 -1.26328e+05 3.14917e+04 -9.48368e+04 Temperature Pressure (bar) Constr. rmsd 3.01233e+02 -4.61184e+01 2.07377e-04 DD step 31219999 load imb.: force 19.8% Step Time Lambda 31220000 624400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98566e+03 1.22502e+04 3.22315e+01 5.76386e+01 -9.09767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50496e+04 -1.52956e+04 -1.25996e+05 3.12118e+04 -9.47843e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 9.95451e+01 1.87359e-04 DD step 31220499 load imb.: force 19.9% Step Time Lambda 31220500 624410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16486e+03 1.21374e+04 3.26258e+01 3.98928e+01 -9.14650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47577e+04 -1.52725e+04 -1.26120e+05 3.12690e+04 -9.48515e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 -9.76692e+01 1.94556e-04 DD step 31220999 load imb.: force 19.4% Step Time Lambda 31221000 624420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93756e+03 1.22122e+04 3.97192e+01 7.07626e+01 -9.09527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44106e+04 -1.50843e+04 -1.25187e+05 3.11355e+04 -9.40519e+04 Temperature Pressure (bar) Constr. rmsd 2.97826e+02 1.03436e+02 2.08406e-04 DD step 31221499 load imb.: force 20.8% Step Time Lambda 31221500 624430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26827e+03 1.21069e+04 2.99758e+01 6.21247e+01 -9.11902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50112e+04 -1.52513e+04 -1.25985e+05 3.14376e+04 -9.45478e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 1.35730e+01 1.96492e-04 DD step 31221999 load imb.: force 16.9% Step Time Lambda 31222000 624440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19691e+03 1.21377e+04 4.88180e+01 5.59562e+01 -9.13749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49534e+04 -1.53076e+04 -1.26197e+05 3.12599e+04 -9.49367e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 -4.75639e+01 1.83664e-04 DD step 31222499 load imb.: force 19.6% Step Time Lambda 31222500 624450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03789e+03 1.21463e+04 2.66746e+01 7.69933e+01 -9.11685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48156e+04 -1.53018e+04 -1.25998e+05 3.13145e+04 -9.46835e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 1.02940e+02 2.05960e-04 DD step 31222999 load imb.: force 21.9% Step Time Lambda 31223000 624460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90875e+03 1.22662e+04 4.47977e+01 7.43281e+01 -9.13730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46480e+04 -1.51633e+04 -1.25890e+05 3.13425e+04 -9.45477e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 -1.08653e+01 1.94786e-04 DD step 31223499 load imb.: force 18.3% Step Time Lambda 31223500 624470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03472e+03 1.22256e+04 4.99034e+01 6.06674e+01 -9.13501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43919e+04 -1.52156e+04 -1.25587e+05 3.14760e+04 -9.41106e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 -9.90618e+00 1.88812e-04 DD step 31223999 load imb.: force 19.7% Step Time Lambda 31224000 624480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93115e+03 1.21545e+04 3.08870e+01 5.50089e+01 -9.14631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40554e+04 -1.50948e+04 -1.25442e+05 3.09809e+04 -9.44609e+04 Temperature Pressure (bar) Constr. rmsd 2.96347e+02 4.50146e+00 1.87288e-04 DD step 31224499 load imb.: force 18.3% Step Time Lambda 31224500 624490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12125e+03 1.21189e+04 2.30133e+01 4.99981e+01 -9.14452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43596e+04 -1.51882e+04 -1.25680e+05 3.13744e+04 -9.43055e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 -1.56728e+01 1.95643e-04 DD step 31224999 load imb.: force 19.4% Step Time Lambda 31225000 624500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21792e+03 1.22537e+04 3.56233e+01 6.18592e+01 -9.19112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50958e+04 -1.53886e+04 -1.26826e+05 3.08118e+04 -9.60147e+04 Temperature Pressure (bar) Constr. rmsd 2.94730e+02 4.27502e+01 1.98273e-04 DD step 31225499 load imb.: force 16.8% Step Time Lambda 31225500 624510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08702e+03 1.22786e+04 3.27613e+01 7.70464e+01 -9.08240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52659e+04 -1.53811e+04 -1.25996e+05 3.14526e+04 -9.45431e+04 Temperature Pressure (bar) Constr. rmsd 3.00859e+02 -3.63523e+01 2.00143e-04 DD step 31225999 load imb.: force 20.2% Step Time Lambda 31226000 624520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00929e+03 1.21704e+04 2.49388e+01 6.80972e+01 -9.11379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47708e+04 -1.51435e+04 -1.25779e+05 3.11039e+04 -9.46755e+04 Temperature Pressure (bar) Constr. rmsd 2.97524e+02 4.13539e+01 2.02303e-04 DD step 31226499 load imb.: force 19.6% Step Time Lambda 31226500 624530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05677e+03 1.24684e+04 2.04316e+01 8.43777e+01 -9.13751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54545e+04 -1.53420e+04 -1.26542e+05 3.18676e+04 -9.46741e+04 Temperature Pressure (bar) Constr. rmsd 3.04829e+02 1.61150e+02 2.07525e-04 DD step 31226999 load imb.: force 17.4% Step Time Lambda 31227000 624540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33632e+03 1.19682e+04 2.26149e+01 4.15448e+01 -9.10545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43661e+04 -1.51185e+04 -1.25170e+05 3.07846e+04 -9.43858e+04 Temperature Pressure (bar) Constr. rmsd 2.94470e+02 -4.28959e+00 1.90702e-04 DD step 31227499 load imb.: force 16.1% Step Time Lambda 31227500 624550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21809e+03 1.23457e+04 3.36360e+01 8.42402e+01 -9.14946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46870e+04 -1.52852e+04 -1.25785e+05 3.15556e+04 -9.42294e+04 Temperature Pressure (bar) Constr. rmsd 3.01845e+02 -8.31402e+01 2.00911e-04 DD step 31227999 load imb.: force 18.6% Step Time Lambda 31228000 624560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94938e+03 1.24120e+04 3.80338e+01 6.19449e+01 -9.10849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49380e+04 -1.53360e+04 -1.25897e+05 3.13417e+04 -9.45558e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 -1.20074e+01 1.90252e-04 DD step 31228499 load imb.: force 19.0% Step Time Lambda 31228500 624570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90004e+03 1.23198e+04 3.12023e+01 5.13298e+01 -9.12467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47534e+04 -1.52350e+04 -1.25933e+05 3.20248e+04 -9.39078e+04 Temperature Pressure (bar) Constr. rmsd 3.06333e+02 3.66881e+01 2.08019e-04 DD step 31228999 load imb.: force 18.8% Step Time Lambda 31229000 624580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99540e+03 1.23006e+04 1.63047e+01 5.28271e+01 -9.06950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51998e+04 -1.52972e+04 -1.25827e+05 3.13842e+04 -9.44426e+04 Temperature Pressure (bar) Constr. rmsd 3.00206e+02 -3.93593e+01 1.97749e-04 DD step 31229499 load imb.: force 17.8% Step Time Lambda 31229500 624590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29141e+03 1.23278e+04 2.45711e+01 6.04514e+01 -9.09899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47916e+04 -1.53248e+04 -1.25402e+05 3.16293e+04 -9.37727e+04 Temperature Pressure (bar) Constr. rmsd 3.02550e+02 4.18666e+01 2.01650e-04 DD step 31229999 load imb.: force 18.1% Step Time Lambda 31230000 624600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10775e+03 1.24353e+04 4.29651e+01 6.74717e+01 -9.10788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54445e+04 -1.54796e+04 -1.26349e+05 3.15824e+04 -9.47670e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 1.22478e+02 2.01894e-04 DD step 31230499 load imb.: force 18.0% Step Time Lambda 31230500 624610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13224e+03 1.22562e+04 2.40610e+01 9.06813e+01 -9.06979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47942e+04 -1.52649e+04 -1.25254e+05 3.09912e+04 -9.42626e+04 Temperature Pressure (bar) Constr. rmsd 2.96446e+02 7.30801e+01 1.90051e-04 DD step 31230999 load imb.: force 17.3% Step Time Lambda 31231000 624620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18211e+03 1.23065e+04 1.90741e+01 6.82371e+01 -9.11440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53543e+04 -1.52847e+04 -1.26207e+05 3.11590e+04 -9.50480e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 1.76089e+01 1.97233e-04 DD step 31231499 load imb.: force 17.7% Step Time Lambda 31231500 624630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06652e+03 1.22475e+04 1.81795e+01 6.67235e+01 -9.09415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51163e+04 -1.52458e+04 -1.25905e+05 3.11132e+04 -9.47915e+04 Temperature Pressure (bar) Constr. rmsd 2.97613e+02 -1.91042e+01 1.98790e-04 DD step 31231999 load imb.: force 18.7% Step Time Lambda 31232000 624640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90404e+03 1.22350e+04 3.31312e+01 7.26618e+01 -9.13789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52870e+04 -1.52963e+04 -1.26717e+05 3.11751e+04 -9.55424e+04 Temperature Pressure (bar) Constr. rmsd 2.98205e+02 2.47433e+01 2.00042e-04 DD step 31232499 load imb.: force 21.9% Step Time Lambda 31232500 624650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97069e+03 1.24313e+04 3.32540e+01 6.28890e+01 -9.10897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47205e+04 -1.53224e+04 -1.25635e+05 3.15339e+04 -9.41007e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 -1.20280e+02 1.96875e-04 DD step 31232999 load imb.: force 17.7% Step Time Lambda 31233000 624660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10453e+03 1.24314e+04 2.83970e+01 5.19941e+01 -9.16424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42781e+04 -1.54037e+04 -1.25708e+05 3.15640e+04 -9.41439e+04 Temperature Pressure (bar) Constr. rmsd 3.01925e+02 -7.13228e+01 2.05834e-04 DD step 31233499 load imb.: force 18.0% Step Time Lambda 31233500 624670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09015e+03 1.24035e+04 3.55734e+01 6.54058e+01 -9.08367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51614e+04 -1.53821e+04 -1.25786e+05 3.12565e+04 -9.45290e+04 Temperature Pressure (bar) Constr. rmsd 2.98984e+02 5.56950e+00 2.03400e-04 DD step 31233999 load imb.: force 17.7% Step Time Lambda 31234000 624680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87549e+03 1.25260e+04 2.56981e+01 7.29132e+01 -9.12733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50738e+04 -1.53138e+04 -1.26161e+05 3.13378e+04 -9.48230e+04 Temperature Pressure (bar) Constr. rmsd 2.99761e+02 2.74744e+01 1.88344e-04 DD step 31234499 load imb.: force 17.6% Step Time Lambda 31234500 624690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15281e+03 1.23812e+04 2.80204e+01 8.11035e+01 -9.08790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51111e+04 -1.54524e+04 -1.25799e+05 3.13841e+04 -9.44152e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 5.47284e+01 1.96272e-04 DD step 31234999 load imb.: force 21.1% Step Time Lambda 31235000 624700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92440e+03 1.23773e+04 3.46824e+01 7.07830e+01 -9.14318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46384e+04 -1.52807e+04 -1.25944e+05 3.11776e+04 -9.47660e+04 Temperature Pressure (bar) Constr. rmsd 2.98229e+02 -4.58085e+01 1.95296e-04 DD step 31235499 load imb.: force 20.2% Step Time Lambda 31235500 624710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06720e+03 1.22112e+04 1.82074e+01 7.86800e+01 -9.10297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43559e+04 -1.52871e+04 -1.25297e+05 3.15002e+04 -9.37972e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 9.85603e+00 1.84173e-04 DD step 31235999 load imb.: force 18.3% Step Time Lambda 31236000 624720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78482e+03 1.21179e+04 3.76467e+01 7.77153e+01 -9.10555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39698e+04 -1.48855e+04 -1.24893e+05 3.10786e+04 -9.38140e+04 Temperature Pressure (bar) Constr. rmsd 2.97282e+02 -3.00362e+01 1.92769e-04 DD step 31236499 load imb.: force 18.8% Step Time Lambda 31236500 624730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07746e+03 1.22708e+04 2.40007e+01 8.22573e+01 -9.08794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45349e+04 -1.53013e+04 -1.25261e+05 3.09109e+04 -9.43502e+04 Temperature Pressure (bar) Constr. rmsd 2.95678e+02 3.23362e+00 1.88544e-04 DD step 31236999 load imb.: force 18.0% Step Time Lambda 31237000 624740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33609e+03 1.23801e+04 2.27322e+01 5.68944e+01 -9.09926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45747e+04 -1.52789e+04 -1.25050e+05 3.12038e+04 -9.38466e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 -5.50616e+01 1.91344e-04 DD step 31237499 load imb.: force 19.1% Step Time Lambda 31237500 624750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17048e+03 1.23345e+04 2.39648e+01 7.82091e+01 -9.09401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49060e+04 -1.52984e+04 -1.25537e+05 3.14617e+04 -9.40757e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 9.13333e-01 1.96917e-04 DD step 31237999 load imb.: force 19.1% Step Time Lambda 31238000 624760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99565e+03 1.22701e+04 3.35229e+01 4.73200e+01 -9.10719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45540e+04 -1.53491e+04 -1.25628e+05 3.10786e+04 -9.45498e+04 Temperature Pressure (bar) Constr. rmsd 2.97281e+02 -7.45119e+01 1.97912e-04 DD step 31238499 load imb.: force 18.7% Step Time Lambda 31238500 624770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92586e+03 1.22502e+04 3.64491e+01 6.25922e+01 -9.15905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50431e+04 -1.52415e+04 -1.26600e+05 3.15728e+04 -9.50272e+04 Temperature Pressure (bar) Constr. rmsd 3.02009e+02 -2.41809e+01 1.98863e-04 DD step 31238999 load imb.: force 19.1% Step Time Lambda 31239000 624780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82076e+03 1.21307e+04 2.75502e+01 8.04798e+01 -9.07806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49226e+04 -1.51033e+04 -1.25747e+05 3.11137e+04 -9.46333e+04 Temperature Pressure (bar) Constr. rmsd 2.97618e+02 4.68343e+01 1.94504e-04 DD step 31239499 load imb.: force 16.8% Step Time Lambda 31239500 624790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10768e+03 1.25690e+04 2.41864e+01 5.82038e+01 -9.11488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50652e+04 -1.53757e+04 -1.25831e+05 3.14578e+04 -9.43729e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 -1.14015e+00 2.03910e-04 DD step 31239999 load imb.: force 20.7% Step Time Lambda 31240000 624800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09263e+03 1.19240e+04 2.37140e+01 6.44602e+01 -9.12723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40992e+04 -1.51040e+04 -1.25371e+05 3.15047e+04 -9.38659e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 2.54702e+00 1.83127e-04 DD step 31240499 load imb.: force 19.7% Step Time Lambda 31240500 624810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99380e+03 1.22411e+04 3.75604e+01 7.10990e+01 -9.12231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50943e+04 -1.52949e+04 -1.26269e+05 3.13743e+04 -9.48944e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 1.36425e+01 1.90613e-04 DD step 31240999 load imb.: force 19.3% Step Time Lambda 31241000 624820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14327e+03 1.21968e+04 4.23032e+01 8.87287e+01 -9.13891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49227e+04 -1.53344e+04 -1.26175e+05 3.11543e+04 -9.50207e+04 Temperature Pressure (bar) Constr. rmsd 2.98006e+02 -4.71258e+01 1.96339e-04 DD step 31241499 load imb.: force 17.8% Step Time Lambda 31241500 624830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08205e+03 1.22431e+04 2.18924e+01 3.75728e+01 -9.07577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48351e+04 -1.51306e+04 -1.25339e+05 3.13393e+04 -9.39994e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 -5.03570e+01 1.95250e-04 DD step 31241999 load imb.: force 19.6% Step Time Lambda 31242000 624840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12225e+03 1.22408e+04 2.91640e+01 5.75632e+01 -9.13933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48856e+04 -1.52865e+04 -1.26116e+05 3.09280e+04 -9.51875e+04 Temperature Pressure (bar) Constr. rmsd 2.95842e+02 8.72671e+01 1.91241e-04 DD step 31242499 load imb.: force 19.6% Step Time Lambda 31242500 624850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10870e+03 1.20969e+04 3.34608e+01 5.81686e+01 -9.12890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43662e+04 -1.53299e+04 -1.25688e+05 3.11407e+04 -9.45471e+04 Temperature Pressure (bar) Constr. rmsd 2.97876e+02 3.65887e+01 1.89389e-04 DD step 31242999 load imb.: force 17.5% Step Time Lambda 31243000 624860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84883e+03 1.21373e+04 2.10629e+01 5.31929e+01 -9.16611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41278e+04 -1.51629e+04 -1.25891e+05 3.15008e+04 -9.43906e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 -7.84203e+01 1.96365e-04 DD step 31243499 load imb.: force 19.8% Step Time Lambda 31243500 624870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10269e+03 1.22228e+04 2.30857e+01 7.62819e+01 -9.10437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49099e+04 -1.51854e+04 -1.25714e+05 3.17563e+04 -9.39578e+04 Temperature Pressure (bar) Constr. rmsd 3.03764e+02 1.05542e+02 2.05864e-04 DD step 31243999 load imb.: force 20.1% Step Time Lambda 31244000 624880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11878e+03 1.20526e+04 3.42176e+01 4.06947e+01 -9.11702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45920e+04 -1.51399e+04 -1.25656e+05 3.08920e+04 -9.47638e+04 Temperature Pressure (bar) Constr. rmsd 2.95497e+02 3.84879e+01 1.95147e-04 DD step 31244499 load imb.: force 21.1% Step Time Lambda 31244500 624890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30778e+03 1.22803e+04 3.15971e+01 5.18872e+01 -9.10815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46615e+04 -1.54374e+04 -1.25509e+05 3.15952e+04 -9.39138e+04 Temperature Pressure (bar) Constr. rmsd 3.02223e+02 3.43537e+00 2.06511e-04 DD step 31244999 load imb.: force 18.2% Step Time Lambda 31245000 624900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06105e+03 1.21973e+04 3.28627e+01 6.10258e+01 -9.12776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45997e+04 -1.51598e+04 -1.25685e+05 3.15280e+04 -9.41569e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 -7.06615e+01 1.90353e-04 DD step 31245499 load imb.: force 18.7% Step Time Lambda 31245500 624910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04262e+03 1.21481e+04 4.04881e+01 5.77367e+01 -9.08842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45698e+04 -1.52157e+04 -1.25381e+05 3.13441e+04 -9.40366e+04 Temperature Pressure (bar) Constr. rmsd 2.99822e+02 1.01594e+02 2.01994e-04 DD step 31245999 load imb.: force 19.3% Step Time Lambda 31246000 624920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07814e+03 1.24776e+04 3.08572e+01 7.34414e+01 -9.13080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47115e+04 -1.53391e+04 -1.25699e+05 3.13273e+04 -9.43713e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 -6.74298e+00 1.99155e-04 DD step 31246499 load imb.: force 21.5% Step Time Lambda 31246500 624930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09283e+03 1.21102e+04 3.31862e+01 6.81725e+01 -9.08667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50877e+04 -1.51303e+04 -1.25780e+05 3.14339e+04 -9.43464e+04 Temperature Pressure (bar) Constr. rmsd 3.00680e+02 1.48404e+02 1.94470e-04 DD step 31246999 load imb.: force 19.3% Step Time Lambda 31247000 624940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21501e+03 1.25657e+04 3.34804e+01 6.48050e+01 -9.10398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57801e+04 -1.55343e+04 -1.26475e+05 3.13013e+04 -9.51738e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 5.49050e+01 1.89639e-04 DD step 31247499 load imb.: force 17.2% Step Time Lambda 31247500 624950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05646e+03 1.25186e+04 3.34045e+01 4.21913e+01 -9.09702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55463e+04 -1.54228e+04 -1.26289e+05 3.11965e+04 -9.50921e+04 Temperature Pressure (bar) Constr. rmsd 2.98410e+02 -1.07438e+02 2.02316e-04 DD step 31247999 load imb.: force 19.0% Step Time Lambda 31248000 624960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08233e+03 1.22536e+04 2.51112e+01 4.54851e+01 -9.12526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52755e+04 -1.53478e+04 -1.26469e+05 3.17402e+04 -9.47292e+04 Temperature Pressure (bar) Constr. rmsd 3.03610e+02 5.69537e+01 1.92688e-04 DD step 31248499 load imb.: force 18.7% Step Time Lambda 31248500 624970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05388e+03 1.22653e+04 3.82390e+01 6.64711e+01 -9.08732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48174e+04 -1.52497e+04 -1.25516e+05 3.09815e+04 -9.45349e+04 Temperature Pressure (bar) Constr. rmsd 2.96353e+02 -2.18187e+00 1.89150e-04 DD step 31248999 load imb.: force 18.9% Step Time Lambda 31249000 624980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16201e+03 1.22659e+04 2.50025e+01 5.55368e+01 -9.15871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50745e+04 -1.53159e+04 -1.26469e+05 3.15190e+04 -9.49500e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 1.10281e+01 1.96748e-04 DD step 31249499 load imb.: force 18.1% Step Time Lambda 31249500 624990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20177e+03 1.21290e+04 2.33045e+01 5.62949e+01 -9.09724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42394e+04 -1.52235e+04 -1.25025e+05 3.12710e+04 -9.37540e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 -1.98891e+00 1.94330e-04 DD step 31249999 load imb.: force 17.7% Step Time Lambda 31250000 625000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12026e+03 1.24340e+04 3.43442e+01 4.94552e+01 -9.05350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55825e+04 -1.53934e+04 -1.25873e+05 3.14007e+04 -9.44722e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 1.17636e+02 1.96940e-04 DD step 31250499 load imb.: force 17.6% Step Time Lambda 31250500 625010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27293e+03 1.22344e+04 2.80683e+01 8.80225e+01 -9.20593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46274e+04 -1.53227e+04 -1.26386e+05 3.11834e+04 -9.52027e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 -1.51470e+01 2.08163e-04 DD step 31250999 load imb.: force 20.1% Step Time Lambda 31251000 625020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03857e+03 1.22323e+04 2.54088e+01 4.29000e+01 -9.05641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49368e+04 -1.52827e+04 -1.25444e+05 3.09536e+04 -9.44908e+04 Temperature Pressure (bar) Constr. rmsd 2.96086e+02 -7.79592e+00 2.00575e-04 DD step 31251499 load imb.: force 18.2% Step Time Lambda 31251500 625030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14726e+03 1.22026e+04 2.76856e+01 5.72718e+01 -9.11488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52045e+04 -1.52608e+04 -1.26179e+05 3.07473e+04 -9.54320e+04 Temperature Pressure (bar) Constr. rmsd 2.94113e+02 1.18460e+01 1.85322e-04 DD step 31251999 load imb.: force 19.0% Step Time Lambda 31252000 625040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12710e+03 1.22993e+04 2.72849e+01 8.72312e+01 -9.14419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51904e+04 -1.54066e+04 -1.26498e+05 3.13489e+04 -9.51492e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 1.10638e+02 1.92675e-04 DD step 31252499 load imb.: force 16.5% Step Time Lambda 31252500 625050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87988e+03 1.22527e+04 2.35799e+01 5.03166e+01 -9.08663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48581e+04 -1.51725e+04 -1.25690e+05 3.11834e+04 -9.45070e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 1.37873e+01 1.91777e-04 DD step 31252999 load imb.: force 18.8% Step Time Lambda 31253000 625060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06018e+03 1.22153e+04 3.94583e+01 5.73430e+01 -9.05864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48051e+04 -1.52801e+04 -1.25299e+05 3.14771e+04 -9.38222e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 -4.24120e+01 2.02223e-04 DD step 31253499 load imb.: force 18.3% Step Time Lambda 31253500 625070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91485e+03 1.22868e+04 3.19890e+01 7.72007e+01 -9.10642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49529e+04 -1.51524e+04 -1.25859e+05 3.11650e+04 -9.46937e+04 Temperature Pressure (bar) Constr. rmsd 2.98108e+02 -2.76689e+00 1.96889e-04 DD step 31253999 load imb.: force 18.5% Step Time Lambda 31254000 625080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14658e+03 1.21454e+04 3.41152e+01 5.70911e+01 -9.10407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48442e+04 -1.53311e+04 -1.25833e+05 3.14078e+04 -9.44249e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 6.01159e+01 1.88401e-04 DD step 31254499 load imb.: force 17.9% Step Time Lambda 31254500 625090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16860e+03 1.22889e+04 2.26733e+01 6.28719e+01 -9.12807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51572e+04 -1.53489e+04 -1.26244e+05 3.15509e+04 -9.46929e+04 Temperature Pressure (bar) Constr. rmsd 3.01800e+02 7.41936e+00 1.89521e-04 DD step 31254999 load imb.: force 18.5% Step Time Lambda 31255000 625100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96052e+03 1.21727e+04 3.78572e+01 4.60880e+01 -9.08677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43470e+04 -1.50316e+04 -1.25029e+05 3.11894e+04 -9.38397e+04 Temperature Pressure (bar) Constr. rmsd 2.98342e+02 3.35442e+00 2.12440e-04 DD step 31255499 load imb.: force 17.8% Step Time Lambda 31255500 625110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08818e+03 1.21672e+04 4.41194e+01 6.34105e+01 -9.10201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46801e+04 -1.52845e+04 -1.25622e+05 3.09381e+04 -9.46835e+04 Temperature Pressure (bar) Constr. rmsd 2.95938e+02 5.49371e+01 2.00487e-04 DD step 31255999 load imb.: force 18.0% Step Time Lambda 31256000 625120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00222e+03 1.22244e+04 2.37836e+01 4.23415e+01 -9.10608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50731e+04 -1.52202e+04 -1.26061e+05 3.13034e+04 -9.47580e+04 Temperature Pressure (bar) Constr. rmsd 2.99432e+02 2.40239e+01 2.04350e-04 DD step 31256499 load imb.: force 18.3% Step Time Lambda 31256500 625130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98000e+03 1.22107e+04 3.48755e+01 6.75536e+01 -9.07312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44631e+04 -1.52609e+04 -1.25162e+05 3.18804e+04 -9.32817e+04 Temperature Pressure (bar) Constr. rmsd 3.04951e+02 4.37021e+00 2.08654e-04 DD step 31256999 load imb.: force 22.5% Step Time Lambda 31257000 625140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07720e+03 1.22274e+04 3.20579e+01 5.92943e+01 -9.11504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46743e+04 -1.51260e+04 -1.25555e+05 3.16066e+04 -9.39482e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 -2.95986e+01 2.10437e-04 DD step 31257499 load imb.: force 21.8% Step Time Lambda 31257500 625150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22504e+03 1.21112e+04 3.07081e+01 1.01955e+02 -9.07328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48440e+04 -1.53869e+04 -1.25495e+05 3.10671e+04 -9.44277e+04 Temperature Pressure (bar) Constr. rmsd 2.97172e+02 -6.26540e+01 1.90747e-04 DD step 31257999 load imb.: force 17.3% Step Time Lambda 31258000 625160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14862e+03 1.20294e+04 3.96078e+01 6.12741e+01 -9.13078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47206e+04 -1.52943e+04 -1.26044e+05 3.11637e+04 -9.48802e+04 Temperature Pressure (bar) Constr. rmsd 2.98096e+02 9.15503e+00 1.93179e-04 DD step 31258499 load imb.: force 19.4% Step Time Lambda 31258500 625170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06872e+03 1.20621e+04 2.59844e+01 8.78276e+01 -9.07464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47373e+04 -1.51506e+04 -1.25390e+05 3.09819e+04 -9.44078e+04 Temperature Pressure (bar) Constr. rmsd 2.96357e+02 8.91428e+01 1.83972e-04 DD step 31258999 load imb.: force 18.9% Step Time Lambda 31259000 625180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14267e+03 1.22404e+04 3.55690e+01 7.24382e+01 -9.16750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48487e+04 -1.53072e+04 -1.26340e+05 3.15159e+04 -9.48240e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 5.05287e+01 2.08705e-04 DD step 31259499 load imb.: force 16.6% Step Time Lambda 31259500 625190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03435e+03 1.21523e+04 3.77525e+01 5.35281e+01 -9.14611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43073e+04 -1.51488e+04 -1.25639e+05 3.11445e+04 -9.44948e+04 Temperature Pressure (bar) Constr. rmsd 2.97912e+02 -5.60725e+01 1.95250e-04 DD step 31259999 load imb.: force 17.6% Step Time Lambda 31260000 625200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04810e+03 1.22551e+04 3.06948e+01 4.91870e+01 -9.11693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46249e+04 -1.52619e+04 -1.25673e+05 3.14735e+04 -9.41995e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 -2.55832e+01 2.02791e-04 DD step 31260499 load imb.: force 16.8% Step Time Lambda 31260500 625210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03239e+03 1.22056e+04 2.66709e+01 5.39851e+01 -9.12699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52222e+04 -1.53196e+04 -1.26493e+05 3.07780e+04 -9.57150e+04 Temperature Pressure (bar) Constr. rmsd 2.94406e+02 1.01885e+01 1.92358e-04 DD step 31260999 load imb.: force 19.1% Step Time Lambda 31261000 625220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08225e+03 1.24417e+04 2.41434e+01 7.95455e+01 -9.10352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54400e+04 -1.52542e+04 -1.26102e+05 3.17048e+04 -9.43970e+04 Temperature Pressure (bar) Constr. rmsd 3.03272e+02 1.37267e+01 1.98178e-04 DD step 31261499 load imb.: force 18.1% Step Time Lambda 31261500 625230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20995e+03 1.24114e+04 2.78866e+01 7.02336e+01 -9.13869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53199e+04 -1.54781e+04 -1.26465e+05 3.13997e+04 -9.50656e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 -2.60518e-02 1.95509e-04 DD step 31261999 load imb.: force 19.0% Step Time Lambda 31262000 625240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06552e+03 1.23962e+04 3.09181e+01 6.97609e+01 -9.13435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54626e+04 -1.52113e+04 -1.26455e+05 3.12192e+04 -9.52357e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 8.67476e+01 1.95070e-04 DD step 31262499 load imb.: force 20.3% Step Time Lambda 31262500 625250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13643e+03 1.22138e+04 2.36687e+01 5.60813e+01 -9.14622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45891e+04 -1.53331e+04 -1.25954e+05 3.16062e+04 -9.43482e+04 Temperature Pressure (bar) Constr. rmsd 3.02329e+02 -2.87805e+00 1.94723e-04 DD step 31262999 load imb.: force 21.7% Step Time Lambda 31263000 625260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15969e+03 1.22383e+04 2.73472e+01 5.28490e+01 -9.12832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50649e+04 -1.54443e+04 -1.26314e+05 3.11644e+04 -9.51497e+04 Temperature Pressure (bar) Constr. rmsd 2.98103e+02 -4.45398e+01 1.98149e-04 DD step 31263499 load imb.: force 18.7% Step Time Lambda 31263500 625270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99351e+03 1.22095e+04 1.85911e+01 4.29769e+01 -9.09369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54045e+04 -1.53047e+04 -1.26381e+05 3.16507e+04 -9.47308e+04 Temperature Pressure (bar) Constr. rmsd 3.02754e+02 -3.12829e+01 1.96642e-04 DD step 31263999 load imb.: force 17.9% Step Time Lambda 31264000 625280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01128e+03 1.22093e+04 2.76914e+01 5.54751e+01 -9.14932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46798e+04 -1.52468e+04 -1.26116e+05 3.10554e+04 -9.50606e+04 Temperature Pressure (bar) Constr. rmsd 2.97060e+02 8.31041e+01 1.89923e-04 DD step 31264499 load imb.: force 22.0% Step Time Lambda 31264500 625290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26402e+03 1.21511e+04 2.36478e+01 4.04325e+01 -9.14830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50532e+04 -1.53408e+04 -1.26398e+05 3.16466e+04 -9.47512e+04 Temperature Pressure (bar) Constr. rmsd 3.02715e+02 -4.74183e+01 1.97611e-04 DD step 31264999 load imb.: force 17.3% Step Time Lambda 31265000 625300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08280e+03 1.20828e+04 3.95085e+01 6.55760e+01 -9.12094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41546e+04 -1.50200e+04 -1.25113e+05 3.11071e+04 -9.40063e+04 Temperature Pressure (bar) Constr. rmsd 2.97555e+02 -4.40226e+01 2.02419e-04 DD step 31265499 load imb.: force 17.4% Step Time Lambda 31265500 625310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97579e+03 1.24477e+04 3.61371e+01 7.20563e+01 -9.18731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45133e+04 -1.53588e+04 -1.26214e+05 3.19592e+04 -9.42543e+04 Temperature Pressure (bar) Constr. rmsd 3.05705e+02 -4.42307e+01 2.06993e-04 DD step 31265999 load imb.: force 19.2% Step Time Lambda 31266000 625320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00887e+03 1.21360e+04 4.92632e+01 6.18295e+01 -9.08449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46594e+04 -1.51913e+04 -1.25440e+05 3.15726e+04 -9.38670e+04 Temperature Pressure (bar) Constr. rmsd 3.02007e+02 -4.43112e+01 1.95260e-04 DD step 31266499 load imb.: force 19.3% Step Time Lambda 31266500 625330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01986e+03 1.23513e+04 4.79670e+01 5.45676e+01 -9.09790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53524e+04 -1.51749e+04 -1.26033e+05 3.11614e+04 -9.48713e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 -4.68809e+01 2.06657e-04 DD step 31266999 load imb.: force 22.1% Step Time Lambda 31267000 625340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06945e+03 1.22858e+04 2.73701e+01 4.30319e+01 -9.17294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47147e+04 -1.52553e+04 -1.26274e+05 3.16711e+04 -9.46027e+04 Temperature Pressure (bar) Constr. rmsd 3.02949e+02 -4.69708e+01 2.02285e-04 DD step 31267499 load imb.: force 17.7% Step Time Lambda 31267500 625350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11717e+03 1.23636e+04 3.34564e+01 5.92024e+01 -9.05752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51850e+04 -1.53577e+04 -1.25545e+05 3.09082e+04 -9.46363e+04 Temperature Pressure (bar) Constr. rmsd 2.95652e+02 -9.38149e+01 1.94922e-04 DD step 31267999 load imb.: force 19.9% Step Time Lambda 31268000 625360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11200e+03 1.22598e+04 5.11178e+01 4.94741e+01 -9.13858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52662e+04 -1.52681e+04 -1.26448e+05 3.11848e+04 -9.52629e+04 Temperature Pressure (bar) Constr. rmsd 2.98298e+02 6.93344e+01 1.78750e-04 DD step 31268499 load imb.: force 19.7% Step Time Lambda 31268500 625370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02423e+03 1.21874e+04 2.49459e+01 6.62939e+01 -9.12742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44295e+04 -1.51912e+04 -1.25592e+05 3.16176e+04 -9.39743e+04 Temperature Pressure (bar) Constr. rmsd 3.02438e+02 -3.11092e+01 1.95034e-04 DD step 31268999 load imb.: force 18.4% Step Time Lambda 31269000 625380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19102e+03 1.21617e+04 2.48355e+01 9.66983e+01 -9.11638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44716e+04 -1.51981e+04 -1.25359e+05 3.21546e+04 -9.32046e+04 Temperature Pressure (bar) Constr. rmsd 3.07574e+02 -1.23435e+01 2.00610e-04 DD step 31269499 load imb.: force 23.2% Step Time Lambda 31269500 625390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89738e+03 1.23426e+04 3.51502e+01 5.31304e+01 -9.05832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50155e+04 -1.53041e+04 -1.25574e+05 3.11253e+04 -9.44492e+04 Temperature Pressure (bar) Constr. rmsd 2.97728e+02 -5.05402e+01 1.92577e-04 DD step 31269999 load imb.: force 17.9% Step Time Lambda 31270000 625400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20407e+03 1.23416e+04 4.16668e+01 4.89243e+01 -9.12159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47272e+04 -1.54247e+04 -1.25732e+05 3.14990e+04 -9.42325e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 -4.75738e+01 1.90825e-04 DD step 31270499 load imb.: force 20.0% Step Time Lambda 31270500 625410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06070e+03 1.21145e+04 3.12999e+01 5.60389e+01 -9.09556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45858e+04 -1.51669e+04 -1.25446e+05 3.13299e+04 -9.41159e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 -5.90452e+01 1.90223e-04 DD step 31270999 load imb.: force 22.7% Step Time Lambda 31271000 625420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14001e+03 1.23559e+04 2.36127e+01 5.11363e+01 -9.10505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46578e+04 -1.52837e+04 -1.25421e+05 3.18677e+04 -9.35536e+04 Temperature Pressure (bar) Constr. rmsd 3.04830e+02 -5.00431e+01 1.91822e-04 DD step 31271499 load imb.: force 19.9% Step Time Lambda 31271500 625430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94067e+03 1.21129e+04 3.22477e+01 6.05946e+01 -9.13243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39153e+04 -1.51385e+04 -1.25232e+05 3.17553e+04 -9.34765e+04 Temperature Pressure (bar) Constr. rmsd 3.03755e+02 -1.03309e+02 2.00230e-04 DD step 31271999 load imb.: force 18.8% Step Time Lambda 31272000 625440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94643e+03 1.20051e+04 2.74083e+01 6.76846e+01 -9.11522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48129e+04 -1.51976e+04 -1.26116e+05 3.15123e+04 -9.46039e+04 Temperature Pressure (bar) Constr. rmsd 3.01430e+02 -5.30709e+01 2.00851e-04 DD step 31272499 load imb.: force 17.4% Step Time Lambda 31272500 625450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23910e+03 1.20189e+04 3.13361e+01 6.76124e+01 -9.15833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40300e+04 -1.52063e+04 -1.25463e+05 3.13279e+04 -9.41348e+04 Temperature Pressure (bar) Constr. rmsd 2.99666e+02 -1.41671e+01 1.91181e-04 DD step 31272999 load imb.: force 17.8% Step Time Lambda 31273000 625460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02717e+03 1.22195e+04 1.98793e+01 4.71156e+01 -9.13805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50238e+04 -1.54992e+04 -1.26590e+05 3.19657e+04 -9.46241e+04 Temperature Pressure (bar) Constr. rmsd 3.05768e+02 -5.16485e+01 1.99754e-04 DD step 31273499 load imb.: force 17.7% Step Time Lambda 31273500 625470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06513e+03 1.21316e+04 3.47846e+01 5.20111e+01 -9.10608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47654e+04 -1.52458e+04 -1.25788e+05 3.16651e+04 -9.41233e+04 Temperature Pressure (bar) Constr. rmsd 3.02892e+02 4.55486e+01 1.98146e-04 DD step 31273999 load imb.: force 17.1% Step Time Lambda 31274000 625480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01448e+03 1.20882e+04 2.66198e+01 8.23307e+01 -9.10059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47547e+04 -1.52173e+04 -1.25766e+05 3.16308e+04 -9.41354e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 1.24595e+02 2.06744e-04 DD step 31274499 load imb.: force 19.1% Step Time Lambda 31274500 625490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06545e+03 1.23849e+04 3.05711e+01 5.79820e+01 -9.06734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49719e+04 -1.53482e+04 -1.25455e+05 3.09901e+04 -9.44645e+04 Temperature Pressure (bar) Constr. rmsd 2.96435e+02 9.12780e+00 1.90235e-04 DD step 31274999 load imb.: force 20.4% Step Time Lambda 31275000 625500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82591e+03 1.21453e+04 2.93962e+01 5.88511e+01 -9.11226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41329e+04 -1.50536e+04 -1.25250e+05 3.16888e+04 -9.35609e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 3.33581e+01 1.91059e-04 DD step 31275499 load imb.: force 18.7% Step Time Lambda 31275500 625510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03018e+03 1.21435e+04 2.76438e+01 8.16218e+01 -9.11635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49750e+04 -1.52896e+04 -1.26145e+05 3.17200e+04 -9.44251e+04 Temperature Pressure (bar) Constr. rmsd 3.03417e+02 3.74428e+01 2.02125e-04 DD step 31275999 load imb.: force 21.0% Step Time Lambda 31276000 625520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00139e+03 1.20215e+04 3.92448e+01 6.00934e+01 -9.11938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44967e+04 -1.51712e+04 -1.25739e+05 3.14665e+04 -9.42730e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 -1.31609e+01 1.91074e-04 DD step 31276499 load imb.: force 21.9% Step Time Lambda 31276500 625530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99677e+03 1.23415e+04 3.02389e+01 5.90227e+01 -9.08108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52507e+04 -1.53562e+04 -1.25990e+05 3.13561e+04 -9.46341e+04 Temperature Pressure (bar) Constr. rmsd 2.99936e+02 2.18162e+01 1.99067e-04 DD step 31276999 load imb.: force 20.3% Step Time Lambda 31277000 625540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27635e+03 1.22512e+04 2.98864e+01 7.75122e+01 -9.18504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46792e+04 -1.53695e+04 -1.26264e+05 3.10109e+04 -9.52533e+04 Temperature Pressure (bar) Constr. rmsd 2.96634e+02 -3.29326e+01 2.00440e-04 DD step 31277499 load imb.: force 17.7% Step Time Lambda 31277500 625550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97413e+03 1.22126e+04 2.50160e+01 9.47497e+01 -9.10819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50363e+04 -1.52811e+04 -1.26093e+05 3.14151e+04 -9.46777e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 -1.55091e+00 2.03608e-04 DD step 31277999 load imb.: force 17.5% Step Time Lambda 31278000 625560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10912e+03 1.20827e+04 2.46801e+01 5.35220e+01 -9.15516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42393e+04 -1.51627e+04 -1.25684e+05 3.12058e+04 -9.44777e+04 Temperature Pressure (bar) Constr. rmsd 2.98499e+02 -2.91625e+01 1.93137e-04 DD step 31278499 load imb.: force 18.2% Step Time Lambda 31278500 625570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16952e+03 1.22122e+04 3.16181e+01 5.33275e+01 -9.14909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41849e+04 -1.52614e+04 -1.25470e+05 3.15502e+04 -9.39203e+04 Temperature Pressure (bar) Constr. rmsd 3.01793e+02 -1.09478e+02 1.95500e-04 DD step 31278999 load imb.: force 17.4% Step Time Lambda 31279000 625580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05095e+03 1.23172e+04 4.94963e+01 4.84104e+01 -9.08845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48217e+04 -1.53357e+04 -1.25576e+05 3.14223e+04 -9.41535e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -1.17454e+02 1.95963e-04 DD step 31279499 load imb.: force 20.3% Step Time Lambda 31279500 625590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03775e+03 1.21993e+04 2.85406e+01 5.99667e+01 -9.12085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52105e+04 -1.53738e+04 -1.26467e+05 3.11600e+04 -9.53073e+04 Temperature Pressure (bar) Constr. rmsd 2.98060e+02 -1.99358e+01 2.03418e-04 DD step 31279999 load imb.: force 19.9% Step Time Lambda 31280000 625600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05207e+03 1.22114e+04 2.53806e+01 7.52493e+01 -9.11080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51169e+04 -1.51296e+04 -1.25990e+05 3.08474e+04 -9.51429e+04 Temperature Pressure (bar) Constr. rmsd 2.95071e+02 6.64952e+01 1.77409e-04 DD step 31280499 load imb.: force 17.8% Step Time Lambda 31280500 625610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91156e+03 1.24146e+04 2.09851e+01 7.08684e+01 -9.10081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50060e+04 -1.52882e+04 -1.25884e+05 3.18003e+04 -9.40841e+04 Temperature Pressure (bar) Constr. rmsd 3.04185e+02 3.19096e+01 2.14447e-04 DD step 31280999 load imb.: force 19.2% Step Time Lambda 31281000 625620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98717e+03 1.22030e+04 3.53070e+01 8.19920e+01 -9.07543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50323e+04 -1.52767e+04 -1.25756e+05 3.14262e+04 -9.43296e+04 Temperature Pressure (bar) Constr. rmsd 3.00607e+02 -3.49619e+01 1.96944e-04 DD step 31281499 load imb.: force 19.4% Step Time Lambda 31281500 625630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00954e+03 1.24120e+04 3.70409e+01 5.73655e+01 -9.12642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44134e+04 -1.53826e+04 -1.25544e+05 3.14119e+04 -9.41324e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 -3.24611e+01 2.02086e-04 DD step 31281999 load imb.: force 18.5% Step Time Lambda 31282000 625640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99171e+03 1.20764e+04 2.43290e+01 4.71189e+01 -9.12494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43649e+04 -1.52180e+04 -1.25693e+05 3.16254e+04 -9.40674e+04 Temperature Pressure (bar) Constr. rmsd 3.02513e+02 1.04354e+02 1.99468e-04 DD step 31282499 load imb.: force 19.2% Step Time Lambda 31282500 625650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37672e+03 1.22766e+04 2.40374e+01 5.85954e+01 -9.13132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50611e+04 -1.54071e+04 -1.26045e+05 3.13183e+04 -9.47271e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 -2.74293e+01 2.12393e-04 DD step 31282999 load imb.: force 21.8% Step Time Lambda 31283000 625660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02921e+03 1.21349e+04 3.82086e+01 8.10899e+01 -9.06794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49233e+04 -1.53254e+04 -1.25645e+05 3.15719e+04 -9.40728e+04 Temperature Pressure (bar) Constr. rmsd 3.02001e+02 -8.74453e+01 1.91203e-04 DD step 31283499 load imb.: force 18.4% Step Time Lambda 31283500 625670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02387e+03 1.21258e+04 3.16610e+01 6.59408e+01 -9.07603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52494e+04 -1.52463e+04 -1.26009e+05 3.14563e+04 -9.45525e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 1.05217e+02 1.96190e-04 DD step 31283999 load imb.: force 22.7% Step Time Lambda 31284000 625680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26216e+03 1.22908e+04 2.54631e+01 7.14201e+01 -9.13208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50795e+04 -1.52562e+04 -1.26007e+05 3.14488e+04 -9.45578e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 -5.89867e+01 1.95494e-04 DD step 31284499 load imb.: force 19.5% Step Time Lambda 31284500 625690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19479e+03 1.21491e+04 2.80333e+01 6.84594e+01 -9.08295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51036e+04 -1.52892e+04 -1.25782e+05 3.14451e+04 -9.43369e+04 Temperature Pressure (bar) Constr. rmsd 3.00787e+02 1.60578e+00 2.00885e-04 DD step 31284999 load imb.: force 19.8% Step Time Lambda 31285000 625700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11171e+03 1.23876e+04 3.62939e+01 6.46979e+01 -9.12285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55987e+04 -1.53619e+04 -1.26589e+05 3.14089e+04 -9.51799e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 8.92149e+00 1.97181e-04 DD step 31285499 load imb.: force 19.1% Step Time Lambda 31285500 625710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02855e+03 1.22452e+04 4.10231e+01 7.49835e+01 -9.09343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45775e+04 -1.51274e+04 -1.25249e+05 3.14604e+04 -9.37891e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 5.19633e+00 2.03336e-04 DD step 31285999 load imb.: force 20.3% Step Time Lambda 31286000 625720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01851e+03 1.24712e+04 3.56093e+01 5.37018e+01 -9.05794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59621e+04 -1.54468e+04 -1.26409e+05 3.14056e+04 -9.50037e+04 Temperature Pressure (bar) Constr. rmsd 3.00410e+02 -1.27552e+02 2.01242e-04 DD step 31286499 load imb.: force 20.0% Step Time Lambda 31286500 625730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97907e+03 1.21656e+04 3.09753e+01 4.61621e+01 -9.12320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45402e+04 -1.52380e+04 -1.25788e+05 3.17716e+04 -9.40169e+04 Temperature Pressure (bar) Constr. rmsd 3.03910e+02 -6.19243e+01 2.05745e-04 DD step 31286999 load imb.: force 22.0% Step Time Lambda 31287000 625740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99385e+03 1.23301e+04 3.51908e+01 7.67529e+01 -9.11388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49088e+04 -1.54540e+04 -1.26066e+05 3.09266e+04 -9.51391e+04 Temperature Pressure (bar) Constr. rmsd 2.95828e+02 -5.30339e+01 1.82371e-04 DD step 31287499 load imb.: force 16.7% Step Time Lambda 31287500 625750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12155e+03 1.22589e+04 3.01220e+01 5.09111e+01 -9.09269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49513e+04 -1.53217e+04 -1.25738e+05 3.12530e+04 -9.44854e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 -1.60580e+01 1.87075e-04 DD step 31287999 load imb.: force 18.0% Step Time Lambda 31288000 625760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93179e+03 1.19768e+04 3.60528e+01 5.22302e+01 -9.18245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40336e+04 -1.49393e+04 -1.25801e+05 3.14104e+04 -9.43902e+04 Temperature Pressure (bar) Constr. rmsd 3.00456e+02 -3.99258e+01 2.01217e-04 DD step 31288499 load imb.: force 18.4% Step Time Lambda 31288500 625770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96203e+03 1.24376e+04 3.33512e+01 6.06586e+01 -9.14296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50317e+04 -1.52770e+04 -1.26245e+05 3.09930e+04 -9.52516e+04 Temperature Pressure (bar) Constr. rmsd 2.96463e+02 -2.62341e+01 2.02765e-04 DD step 31288999 load imb.: force 17.3% Step Time Lambda 31289000 625780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97067e+03 1.22855e+04 3.50840e+01 4.85504e+01 -9.15028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52465e+04 -1.52489e+04 -1.26658e+05 3.11680e+04 -9.54904e+04 Temperature Pressure (bar) Constr. rmsd 2.98137e+02 -3.93344e+00 1.79592e-04 DD step 31289499 load imb.: force 21.6% Step Time Lambda 31289500 625790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14664e+03 1.20716e+04 3.88838e+01 9.15703e+01 -9.15271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43359e+04 -1.50209e+04 -1.25535e+05 3.14644e+04 -9.40709e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 1.28563e+01 1.88529e-04 DD step 31289999 load imb.: force 19.9% Step Time Lambda 31290000 625800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09831e+03 1.23860e+04 4.09460e+01 7.50899e+01 -9.16735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53175e+04 -1.52324e+04 -1.26623e+05 3.14043e+04 -9.52189e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 -3.47876e+01 1.97292e-04 DD step 31290499 load imb.: force 23.0% Step Time Lambda 31290500 625810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09713e+03 1.23018e+04 2.03369e+01 3.54959e+01 -9.06417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52149e+04 -1.53526e+04 -1.25754e+05 3.09962e+04 -9.47582e+04 Temperature Pressure (bar) Constr. rmsd 2.96493e+02 -4.74453e+01 1.94030e-04 DD step 31290999 load imb.: force 18.9% Step Time Lambda 31291000 625820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13906e+03 1.21867e+04 3.02862e+01 7.66078e+01 -9.21164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42805e+04 -1.52141e+04 -1.26178e+05 3.09650e+04 -9.52134e+04 Temperature Pressure (bar) Constr. rmsd 2.96195e+02 -8.03519e+01 1.92137e-04 DD step 31291499 load imb.: force 19.6% Step Time Lambda 31291500 625830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13409e+03 1.23208e+04 3.68635e+01 4.51223e+01 -9.16336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53661e+04 -1.54147e+04 -1.26878e+05 3.12265e+04 -9.56510e+04 Temperature Pressure (bar) Constr. rmsd 2.98697e+02 -9.94773e+01 1.95101e-04 DD step 31291999 load imb.: force 21.4% Step Time Lambda 31292000 625840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33354e+03 1.22494e+04 3.58003e+01 6.15496e+01 -9.10542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49835e+04 -1.53352e+04 -1.25693e+05 3.13101e+04 -9.43826e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 1.32315e+01 2.01141e-04 DD step 31292499 load imb.: force 22.3% Step Time Lambda 31292500 625850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96509e+03 1.23181e+04 3.59255e+01 5.27401e+01 -9.10611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48756e+04 -1.52760e+04 -1.25841e+05 3.16382e+04 -9.42027e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 -3.78327e+01 2.01075e-04 DD step 31292999 load imb.: force 18.6% Step Time Lambda 31293000 625860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05468e+03 1.20393e+04 4.74822e+01 6.89332e+01 -9.10298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50229e+04 -1.51995e+04 -1.26042e+05 3.16262e+04 -9.44157e+04 Temperature Pressure (bar) Constr. rmsd 3.02520e+02 5.17254e+01 1.90045e-04 DD step 31293499 load imb.: force 16.7% Step Time Lambda 31293500 625870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38297e+03 1.22038e+04 3.04034e+01 5.88909e+01 -9.11832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48789e+04 -1.54176e+04 -1.25804e+05 3.11994e+04 -9.46043e+04 Temperature Pressure (bar) Constr. rmsd 2.98437e+02 -5.07817e+01 1.88361e-04 DD step 31293999 load imb.: force 18.6% Step Time Lambda 31294000 625880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04715e+03 1.22120e+04 3.42385e+01 6.54344e+01 -9.13352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48384e+04 -1.52306e+04 -1.26045e+05 3.16069e+04 -9.44384e+04 Temperature Pressure (bar) Constr. rmsd 3.02336e+02 -1.13557e+01 2.04466e-04 DD step 31294499 load imb.: force 16.2% Step Time Lambda 31294500 625890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27508e+03 1.21628e+04 3.16890e+01 5.08014e+01 -9.14827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47389e+04 -1.52388e+04 -1.25940e+05 3.17180e+04 -9.42220e+04 Temperature Pressure (bar) Constr. rmsd 3.03399e+02 3.82791e+01 2.08041e-04 DD step 31294999 load imb.: force 16.7% Step Time Lambda 31295000 625900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28519e+03 1.20320e+04 2.30047e+01 6.63378e+01 -9.10625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50242e+04 -1.51608e+04 -1.25841e+05 3.14639e+04 -9.43772e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 -4.43489e+01 2.17608e-04 DD step 31295499 load imb.: force 20.4% Step Time Lambda 31295500 625910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16399e+03 1.22492e+04 1.72463e+01 5.49627e+01 -9.12054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44460e+04 -1.52147e+04 -1.25381e+05 3.14695e+04 -9.39112e+04 Temperature Pressure (bar) Constr. rmsd 3.01021e+02 -1.61715e+01 1.89747e-04 DD step 31295999 load imb.: force 21.0% Step Time Lambda 31296000 625920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12847e+03 1.22299e+04 2.85496e+01 5.52322e+01 -9.07584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49206e+04 -1.53406e+04 -1.25577e+05 3.15581e+04 -9.40193e+04 Temperature Pressure (bar) Constr. rmsd 3.01869e+02 5.29061e+01 1.93713e-04 DD step 31296499 load imb.: force 18.5% Step Time Lambda 31296500 625930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31670e+03 1.22825e+04 2.25860e+01 7.34141e+01 -9.13174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46543e+04 -1.53325e+04 -1.25609e+05 3.14143e+04 -9.41947e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 -8.34298e+01 1.93461e-04 DD step 31296999 load imb.: force 20.9% Step Time Lambda 31297000 625940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00826e+03 1.22128e+04 3.13660e+01 5.06899e+01 -9.03649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47258e+04 -1.51989e+04 -1.24987e+05 3.13928e+04 -9.35937e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 6.99946e+01 2.06291e-04 DD step 31297499 load imb.: force 21.7% Step Time Lambda 31297500 625950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20548e+03 1.21836e+04 2.62388e+01 7.06986e+01 -9.14787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45487e+04 -1.52318e+04 -1.25773e+05 3.13100e+04 -9.44631e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 8.82376e+01 2.00335e-04 DD step 31297999 load imb.: force 22.5% Step Time Lambda 31298000 625960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23102e+03 1.20578e+04 2.15386e+01 6.79031e+01 -9.10346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46985e+04 -1.52374e+04 -1.25592e+05 3.15349e+04 -9.40574e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 8.21749e+01 2.02985e-04 DD step 31298499 load imb.: force 19.6% Step Time Lambda 31298500 625970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89401e+03 1.22254e+04 2.45763e+01 5.81065e+01 -9.10493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43565e+04 -1.51160e+04 -1.25320e+05 3.12765e+04 -9.40433e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 -7.83268e+01 1.88118e-04 DD step 31298999 load imb.: force 17.8% Step Time Lambda 31299000 625980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13157e+03 1.22166e+04 3.19847e+01 3.13790e+01 -9.08763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51291e+04 -1.53943e+04 -1.25988e+05 3.12099e+04 -9.47783e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 -7.77229e+00 2.04106e-04 DD step 31299499 load imb.: force 18.7% Step Time Lambda 31299500 625990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23175e+03 1.24331e+04 4.03181e+01 7.50992e+01 -9.14022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52503e+04 -1.53560e+04 -1.26228e+05 3.14129e+04 -9.48154e+04 Temperature Pressure (bar) Constr. rmsd 3.00479e+02 -4.98781e+01 1.92371e-04 DD step 31299999 load imb.: force 19.9% Step Time Lambda 31300000 626000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05796e+03 1.24365e+04 2.70603e+01 5.45248e+01 -9.06713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53008e+04 -1.52641e+04 -1.25660e+05 3.11062e+04 -9.45539e+04 Temperature Pressure (bar) Constr. rmsd 2.97546e+02 -3.58552e+01 1.93131e-04 DD step 31300499 load imb.: force 18.7% Step Time Lambda 31300500 626010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15592e+03 1.20882e+04 1.63157e+01 5.10949e+01 -9.12193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44077e+04 -1.51264e+04 -1.25442e+05 3.17762e+04 -9.36656e+04 Temperature Pressure (bar) Constr. rmsd 3.03955e+02 8.24427e+00 1.95751e-04 DD step 31300999 load imb.: force 18.4% Step Time Lambda 31301000 626020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05530e+03 1.24700e+04 1.91187e+01 8.45226e+01 -9.12091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52406e+04 -1.53664e+04 -1.26187e+05 3.11007e+04 -9.50865e+04 Temperature Pressure (bar) Constr. rmsd 2.97493e+02 -1.30193e+02 1.90588e-04 DD step 31301499 load imb.: force 17.5% Step Time Lambda 31301500 626030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89685e+03 1.20362e+04 3.63891e+01 5.66157e+01 -9.13101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46994e+04 -1.51540e+04 -1.26137e+05 3.17292e+04 -9.44082e+04 Temperature Pressure (bar) Constr. rmsd 3.03506e+02 4.48770e+00 2.19182e-04 DD step 31301999 load imb.: force 17.8% Step Time Lambda 31302000 626040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20638e+03 1.22702e+04 3.54090e+01 4.46273e+01 -9.18998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49588e+04 -1.51859e+04 -1.26488e+05 3.08396e+04 -9.56483e+04 Temperature Pressure (bar) Constr. rmsd 2.94995e+02 -4.85746e+01 1.99160e-04 DD step 31302499 load imb.: force 18.4% Step Time Lambda 31302500 626050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26263e+03 1.23634e+04 4.06057e+01 5.64871e+01 -9.09842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52074e+04 -1.52897e+04 -1.25758e+05 3.13193e+04 -9.44390e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 -5.23647e+01 1.95742e-04 DD step 31302999 load imb.: force 20.3% Step Time Lambda 31303000 626060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98232e+03 1.25092e+04 2.73994e+01 7.98475e+01 -9.07480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54582e+04 -1.53901e+04 -1.25998e+05 3.15827e+04 -9.44148e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 -3.90329e+01 1.99983e-04 DD step 31303499 load imb.: force 17.4% Step Time Lambda 31303500 626070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01867e+03 1.23625e+04 3.10855e+01 5.09789e+01 -9.14411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51456e+04 -1.53497e+04 -1.26473e+05 3.11128e+04 -9.53604e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 1.83290e+01 1.85743e-04 DD step 31303999 load imb.: force 19.0% Step Time Lambda 31304000 626080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18315e+03 1.23767e+04 3.21785e+01 7.12588e+01 -9.08644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51573e+04 -1.54274e+04 -1.25786e+05 3.15246e+04 -9.42612e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 -4.24456e+01 1.97045e-04 DD step 31304499 load imb.: force 19.3% Step Time Lambda 31304500 626090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09161e+03 1.22090e+04 2.05697e+01 5.98452e+01 -9.10089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49861e+04 -1.52189e+04 -1.25833e+05 3.17631e+04 -9.40698e+04 Temperature Pressure (bar) Constr. rmsd 3.03829e+02 7.62431e+01 1.96985e-04 DD step 31304999 load imb.: force 21.1% Step Time Lambda 31305000 626100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99089e+03 1.22423e+04 1.37418e+01 5.98648e+01 -9.09470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48602e+04 -1.52973e+04 -1.25798e+05 3.12715e+04 -9.45261e+04 Temperature Pressure (bar) Constr. rmsd 2.99127e+02 8.20173e+01 1.91187e-04 DD step 31305499 load imb.: force 18.2% Step Time Lambda 31305500 626110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16296e+03 1.23642e+04 3.07916e+01 6.03049e+01 -9.17275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41038e+04 -1.52205e+04 -1.25434e+05 3.12939e+04 -9.41397e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 -3.23060e+01 1.96902e-04 DD step 31305999 load imb.: force 18.3% Step Time Lambda 31306000 626120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13041e+03 1.22299e+04 3.14351e+01 8.59655e+01 -9.10261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46713e+04 -1.52407e+04 -1.25460e+05 3.12493e+04 -9.42111e+04 Temperature Pressure (bar) Constr. rmsd 2.98914e+02 -1.90516e+01 2.02465e-04 DD step 31306499 load imb.: force 16.7% Step Time Lambda 31306500 626130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16013e+03 1.22658e+04 3.69794e+01 4.68018e+01 -9.07611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51476e+04 -1.52989e+04 -1.25698e+05 3.07438e+04 -9.49541e+04 Temperature Pressure (bar) Constr. rmsd 2.94079e+02 5.91801e+01 1.92997e-04 DD step 31306999 load imb.: force 18.7% Step Time Lambda 31307000 626140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00426e+03 1.25492e+04 2.64115e+01 6.42630e+01 -9.12156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52592e+04 -1.53240e+04 -1.26155e+05 3.08734e+04 -9.52812e+04 Temperature Pressure (bar) Constr. rmsd 2.95319e+02 2.26260e+01 1.91946e-04 DD step 31307499 load imb.: force 17.9% Step Time Lambda 31307500 626150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96219e+03 1.21288e+04 2.74718e+01 5.61885e+01 -9.14813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42663e+04 -1.51905e+04 -1.25763e+05 3.11556e+04 -9.46078e+04 Temperature Pressure (bar) Constr. rmsd 2.98018e+02 -9.21984e+01 2.01394e-04 DD step 31307999 load imb.: force 17.7% Step Time Lambda 31308000 626160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11504e+03 1.22398e+04 2.46602e+01 4.49100e+01 -9.11910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49226e+04 -1.53124e+04 -1.26002e+05 3.16651e+04 -9.43365e+04 Temperature Pressure (bar) Constr. rmsd 3.02892e+02 -9.83238e+00 1.96610e-04 DD step 31308499 load imb.: force 20.0% Step Time Lambda 31308500 626170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05238e+03 1.20713e+04 4.02910e+01 4.96246e+01 -9.10671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41814e+04 -1.51308e+04 -1.25166e+05 3.17044e+04 -9.34613e+04 Temperature Pressure (bar) Constr. rmsd 3.03268e+02 -2.75395e+01 1.92282e-04 DD step 31308999 load imb.: force 17.1% Step Time Lambda 31309000 626180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14051e+03 1.23391e+04 4.55012e+01 6.82481e+01 -9.14450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46098e+04 -1.54435e+04 -1.25905e+05 3.13776e+04 -9.45274e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 -2.77671e+00 1.93403e-04 DD step 31309499 load imb.: force 19.7% Step Time Lambda 31309500 626190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30887e+03 1.21911e+04 2.66425e+01 6.32471e+01 -9.10940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51260e+04 -1.53439e+04 -1.25974e+05 3.11738e+04 -9.48002e+04 Temperature Pressure (bar) Constr. rmsd 2.98192e+02 5.63411e-01 1.96575e-04 DD step 31309999 load imb.: force 19.6% Step Time Lambda 31310000 626200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01347e+03 1.21227e+04 3.71021e+01 5.83363e+01 -9.09694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43549e+04 -1.51848e+04 -1.25278e+05 3.17126e+04 -9.35650e+04 Temperature Pressure (bar) Constr. rmsd 3.03347e+02 -4.29189e+01 1.97416e-04 DD step 31310499 load imb.: force 19.3% Step Time Lambda 31310500 626210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09565e+03 1.22903e+04 3.90444e+01 6.55664e+01 -9.12002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45081e+04 -1.51808e+04 -1.25399e+05 3.14739e+04 -9.39247e+04 Temperature Pressure (bar) Constr. rmsd 3.01063e+02 2.36858e+01 1.93671e-04 DD step 31310999 load imb.: force 19.4% Step Time Lambda 31311000 626220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93325e+03 1.22277e+04 3.15936e+01 5.52032e+01 -9.09023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45965e+04 -1.52080e+04 -1.25459e+05 3.17043e+04 -9.37547e+04 Temperature Pressure (bar) Constr. rmsd 3.03267e+02 -5.49753e+01 1.89853e-04 DD step 31311499 load imb.: force 18.5% Step Time Lambda 31311500 626230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07497e+03 1.22490e+04 2.37630e+01 4.45244e+01 -9.14494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47668e+04 -1.52405e+04 -1.26064e+05 3.12085e+04 -9.48560e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 -7.05967e+01 1.92454e-04 DD step 31311999 load imb.: force 18.0% Step Time Lambda 31312000 626240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13619e+03 1.23143e+04 1.46230e+01 5.91039e+01 -9.11087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51442e+04 -1.52848e+04 -1.26014e+05 3.17056e+04 -9.43080e+04 Temperature Pressure (bar) Constr. rmsd 3.03280e+02 -6.11368e+01 1.99165e-04 DD step 31312499 load imb.: force 20.8% Step Time Lambda 31312500 626250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10294e+03 1.22490e+04 4.06902e+01 5.55948e+01 -9.15119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47329e+04 -1.52989e+04 -1.26095e+05 3.15083e+04 -9.45871e+04 Temperature Pressure (bar) Constr. rmsd 3.01392e+02 3.08755e+01 1.96477e-04 DD step 31312999 load imb.: force 18.8% Step Time Lambda 31313000 626260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03594e+03 1.24056e+04 3.00196e+01 5.80453e+01 -9.12608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50858e+04 -1.53378e+04 -1.26155e+05 3.11407e+04 -9.50140e+04 Temperature Pressure (bar) Constr. rmsd 2.97876e+02 -2.50963e+01 2.00453e-04 DD step 31313499 load imb.: force 18.0% Step Time Lambda 31313500 626270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10614e+03 1.26144e+04 3.66951e+01 5.40537e+01 -9.07792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52237e+04 -1.54406e+04 -1.25632e+05 3.09958e+04 -9.46365e+04 Temperature Pressure (bar) Constr. rmsd 2.96490e+02 2.90729e+01 1.87559e-04 DD step 31313999 load imb.: force 17.8% Step Time Lambda 31314000 626280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21520e+03 1.22535e+04 3.88108e+01 5.29383e+01 -9.15813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45069e+04 -1.52296e+04 -1.25757e+05 3.11224e+04 -9.46349e+04 Temperature Pressure (bar) Constr. rmsd 2.97701e+02 -5.01223e+01 2.07557e-04 DD step 31314499 load imb.: force 17.8% Step Time Lambda 31314500 626290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06943e+03 1.22245e+04 2.09059e+01 6.63543e+01 -9.10876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48082e+04 -1.52580e+04 -1.25773e+05 3.09713e+04 -9.48014e+04 Temperature Pressure (bar) Constr. rmsd 2.96255e+02 -6.04335e+01 1.93683e-04 DD step 31314999 load imb.: force 18.0% Step Time Lambda 31315000 626300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05314e+03 1.21201e+04 3.89967e+01 4.90622e+01 -9.12634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47339e+04 -1.53328e+04 -1.26069e+05 3.11328e+04 -9.49360e+04 Temperature Pressure (bar) Constr. rmsd 2.97800e+02 -1.86843e+01 1.97716e-04 DD step 31315499 load imb.: force 20.2% Step Time Lambda 31315500 626310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10247e+03 1.23450e+04 3.78177e+01 7.19960e+01 -9.15574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48110e+04 -1.51788e+04 -1.25990e+05 3.06885e+04 -9.53014e+04 Temperature Pressure (bar) Constr. rmsd 2.93550e+02 9.38982e+01 1.98746e-04 DD step 31315999 load imb.: force 16.4% Step Time Lambda 31316000 626320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88634e+03 1.23082e+04 3.35860e+01 6.61897e+01 -9.17906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43479e+04 -1.51806e+04 -1.26025e+05 3.13235e+04 -9.47013e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 3.25942e+01 1.97940e-04 DD step 31316499 load imb.: force 20.5% Step Time Lambda 31316500 626330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96689e+03 1.25786e+04 4.94186e+01 6.85364e+01 -9.08325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54784e+04 -1.53738e+04 -1.26021e+05 3.19111e+04 -9.41101e+04 Temperature Pressure (bar) Constr. rmsd 3.05245e+02 1.75670e+01 1.99247e-04 DD step 31316999 load imb.: force 20.7% Step Time Lambda 31317000 626340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96608e+03 1.23305e+04 4.61562e+01 5.51874e+01 -9.11573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51271e+04 -1.53174e+04 -1.26204e+05 3.14534e+04 -9.47505e+04 Temperature Pressure (bar) Constr. rmsd 3.00867e+02 -2.95947e+01 2.00656e-04 DD step 31317499 load imb.: force 17.1% Step Time Lambda 31317500 626350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19150e+03 1.23322e+04 2.29574e+01 6.29607e+01 -9.14388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51205e+04 -1.54186e+04 -1.26368e+05 3.11072e+04 -9.52611e+04 Temperature Pressure (bar) Constr. rmsd 2.97555e+02 1.38223e+02 1.97030e-04 DD step 31317999 load imb.: force 18.9% Step Time Lambda 31318000 626360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19031e+03 1.22779e+04 3.10771e+01 7.24562e+01 -9.13000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53366e+04 -1.54596e+04 -1.26524e+05 3.19999e+04 -9.45246e+04 Temperature Pressure (bar) Constr. rmsd 3.06094e+02 7.57702e+01 1.98673e-04 DD step 31318499 load imb.: force 20.2% Step Time Lambda 31318500 626370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00024e+03 1.21297e+04 2.79171e+01 4.81088e+01 -9.11074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45384e+04 -1.52258e+04 -1.25666e+05 3.15609e+04 -9.41049e+04 Temperature Pressure (bar) Constr. rmsd 3.01895e+02 -5.52074e+01 1.91604e-04 DD step 31318999 load imb.: force 16.5% Step Time Lambda 31319000 626380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07076e+03 1.24164e+04 2.52341e+01 7.38644e+01 -9.15475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45358e+04 -1.52501e+04 -1.25747e+05 3.12098e+04 -9.45373e+04 Temperature Pressure (bar) Constr. rmsd 2.98537e+02 -3.46595e+01 1.89507e-04 DD step 31319499 load imb.: force 19.1% Step Time Lambda 31319500 626390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09904e+03 1.24440e+04 2.00144e+01 8.06472e+01 -9.12085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50051e+04 -1.54961e+04 -1.26066e+05 3.11551e+04 -9.49110e+04 Temperature Pressure (bar) Constr. rmsd 2.98014e+02 -5.80310e+01 1.94067e-04 DD step 31319999 load imb.: force 19.6% Step Time Lambda 31320000 626400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11081e+03 1.21288e+04 3.14296e+01 6.20299e+01 -9.15643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50371e+04 -1.52015e+04 -1.26470e+05 3.14041e+04 -9.50658e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 2.29768e+01 1.86763e-04 DD step 31320499 load imb.: force 22.6% Step Time Lambda 31320500 626410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02224e+03 1.20020e+04 2.69410e+01 5.51669e+01 -9.08465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53384e+04 -1.52320e+04 -1.26310e+05 3.13246e+04 -9.49858e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 3.37663e+01 1.97357e-04 DD step 31320999 load imb.: force 17.5% Step Time Lambda 31321000 626420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22030e+03 1.23114e+04 3.33107e+01 6.98866e+01 -9.13678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50254e+04 -1.53706e+04 -1.26129e+05 3.17483e+04 -9.43807e+04 Temperature Pressure (bar) Constr. rmsd 3.03688e+02 2.56289e+01 1.95534e-04 DD step 31321499 load imb.: force 20.1% Step Time Lambda 31321500 626430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03783e+03 1.20997e+04 2.63945e+01 5.64630e+01 -9.17670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45082e+04 -1.53300e+04 -1.26385e+05 3.15345e+04 -9.48504e+04 Temperature Pressure (bar) Constr. rmsd 3.01643e+02 -3.06901e+01 2.00640e-04 DD step 31321999 load imb.: force 18.5% Step Time Lambda 31322000 626440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96928e+03 1.21471e+04 3.00184e+01 4.08449e+01 -9.09773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42022e+04 -1.51203e+04 -1.25113e+05 3.13053e+04 -9.38073e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 -2.45408e+01 1.91049e-04 DD step 31322499 load imb.: force 20.0% Step Time Lambda 31322500 626450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09008e+03 1.22195e+04 2.82156e+01 6.33691e+01 -9.10872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43837e+04 -1.52406e+04 -1.25310e+05 3.15175e+04 -9.37929e+04 Temperature Pressure (bar) Constr. rmsd 3.01481e+02 -2.88526e+01 2.15997e-04 DD step 31322999 load imb.: force 17.8% Step Time Lambda 31323000 626460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00324e+03 1.20607e+04 2.49610e+01 4.45318e+01 -9.14752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42158e+04 -1.51857e+04 -1.25743e+05 3.13286e+04 -9.44146e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 4.03557e+01 1.88378e-04 DD step 31323499 load imb.: force 18.7% Step Time Lambda 31323500 626470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97264e+03 1.20207e+04 3.51111e+01 6.49083e+01 -9.13561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43584e+04 -1.50760e+04 -1.25697e+05 3.11647e+04 -9.45324e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 3.62928e+01 1.92616e-04 DD step 31323999 load imb.: force 18.0% Step Time Lambda 31324000 626480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09287e+03 1.20783e+04 2.58017e+01 4.74758e+01 -9.13161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42120e+04 -1.50557e+04 -1.25339e+05 3.17552e+04 -9.35841e+04 Temperature Pressure (bar) Constr. rmsd 3.03754e+02 7.11258e+01 2.06848e-04 DD step 31324499 load imb.: force 17.4% Step Time Lambda 31324500 626490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14259e+03 1.22587e+04 2.56753e+01 5.32179e+01 -9.17177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46551e+04 -1.51668e+04 -1.26059e+05 3.08894e+04 -9.51700e+04 Temperature Pressure (bar) Constr. rmsd 2.95473e+02 1.50553e+01 1.94576e-04 DD step 31324999 load imb.: force 17.7% Step Time Lambda 31325000 626500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15068e+03 1.20401e+04 3.52649e+01 6.78651e+01 -9.17910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42063e+04 -1.51226e+04 -1.25826e+05 3.13918e+04 -9.44343e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 1.70928e+01 2.00090e-04 DD step 31325499 load imb.: force 21.2% Step Time Lambda 31325500 626510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00452e+03 1.22232e+04 2.39243e+01 5.29640e+01 -9.15198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44047e+04 -1.52019e+04 -1.25822e+05 3.16585e+04 -9.41635e+04 Temperature Pressure (bar) Constr. rmsd 3.02829e+02 8.84274e+01 1.98666e-04 DD step 31325999 load imb.: force 22.3% Step Time Lambda 31326000 626520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05096e+03 1.22125e+04 2.99336e+01 5.57098e+01 -9.12244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50625e+04 -1.52459e+04 -1.26184e+05 3.14849e+04 -9.46988e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 1.43155e+02 1.92342e-04 DD step 31326499 load imb.: force 20.0% Step Time Lambda 31326500 626530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03782e+03 1.21925e+04 2.83694e+01 7.45569e+01 -9.19114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45128e+04 -1.50558e+04 -1.26147e+05 3.13522e+04 -9.47945e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 -2.52703e+00 1.96692e-04 DD step 31326999 load imb.: force 17.3% Step Time Lambda 31327000 626540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31426e+03 1.22468e+04 2.44793e+01 7.69374e+01 -9.10804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53228e+04 -1.53338e+04 -1.26074e+05 3.14896e+04 -9.45848e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 1.66346e+01 2.02283e-04 DD step 31327499 load imb.: force 20.1% Step Time Lambda 31327500 626550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25748e+03 1.23037e+04 2.39241e+01 7.41438e+01 -9.10946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53334e+04 -1.54502e+04 -1.26219e+05 3.12980e+04 -9.49209e+04 Temperature Pressure (bar) Constr. rmsd 2.99381e+02 4.11924e+01 1.97533e-04 DD step 31327999 load imb.: force 19.5% Step Time Lambda 31328000 626560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07693e+03 1.23895e+04 2.14066e+01 6.46834e+01 -9.14646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47960e+04 -1.53474e+04 -1.26056e+05 3.15155e+04 -9.45401e+04 Temperature Pressure (bar) Constr. rmsd 3.01461e+02 -5.06880e+01 2.03908e-04 DD step 31328499 load imb.: force 17.5% Step Time Lambda 31328500 626570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31264e+03 1.20386e+04 2.17197e+01 6.03752e+01 -9.07873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52396e+04 -1.54062e+04 -1.26000e+05 3.12085e+04 -9.47913e+04 Temperature Pressure (bar) Constr. rmsd 2.98525e+02 -1.18155e+01 1.95107e-04 DD step 31328999 load imb.: force 18.1% Step Time Lambda 31329000 626580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53216e+03 1.22988e+04 1.36340e+01 7.42018e+01 -9.15083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49636e+04 -1.54089e+04 -1.25962e+05 3.12742e+04 -9.46878e+04 Temperature Pressure (bar) Constr. rmsd 2.99152e+02 -1.96624e+01 1.91359e-04 DD step 31329499 load imb.: force 18.9% Step Time Lambda 31329500 626590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01052e+03 1.21833e+04 1.94595e+01 4.67938e+01 -9.10184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51222e+04 -1.51684e+04 -1.26049e+05 3.14385e+04 -9.46104e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 7.93416e+01 2.01174e-04 DD step 31329999 load imb.: force 19.1% Step Time Lambda 31330000 626600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11893e+03 1.22999e+04 2.85452e+01 5.96141e+01 -9.11329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53540e+04 -1.53273e+04 -1.26307e+05 3.15641e+04 -9.47433e+04 Temperature Pressure (bar) Constr. rmsd 3.01926e+02 8.36535e+01 1.97307e-04 DD step 31330499 load imb.: force 18.5% Step Time Lambda 31330500 626610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10474e+03 1.20438e+04 2.05356e+01 6.64966e+01 -9.06284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49498e+04 -1.52426e+04 -1.25585e+05 3.13178e+04 -9.42675e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 1.09018e+01 2.00220e-04 DD step 31330999 load imb.: force 20.1% Step Time Lambda 31331000 626620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24871e+03 1.23146e+04 2.67867e+01 6.13113e+01 -9.13804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54455e+04 -1.53500e+04 -1.26524e+05 3.11910e+04 -9.53335e+04 Temperature Pressure (bar) Constr. rmsd 2.98357e+02 -4.90225e+01 1.82736e-04 DD step 31331499 load imb.: force 18.6% Step Time Lambda 31331500 626630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20649e+03 1.20075e+04 3.81067e+01 7.31105e+01 -9.07996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51064e+04 -1.52099e+04 -1.25791e+05 3.14649e+04 -9.43258e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 3.94167e+01 1.94681e-04 DD step 31331999 load imb.: force 20.6% Step Time Lambda 31332000 626640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03504e+03 1.24154e+04 3.63079e+01 5.87669e+01 -9.17034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50245e+04 -1.53810e+04 -1.26563e+05 3.13201e+04 -9.52432e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 7.22057e-01 2.03699e-04 DD step 31332499 load imb.: force 18.3% Step Time Lambda 31332500 626650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91151e+03 1.21843e+04 2.21102e+01 6.06328e+01 -9.15810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50424e+04 -1.51637e+04 -1.26608e+05 3.12624e+04 -9.53460e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 5.14786e+01 1.90189e-04 DD step 31332999 load imb.: force 17.4% Step Time Lambda 31333000 626660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98207e+03 1.21602e+04 3.31771e+01 5.15348e+01 -9.15726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43031e+04 -1.52414e+04 -1.25890e+05 3.15898e+04 -9.43003e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 1.02703e+01 2.06391e-04 DD step 31333499 load imb.: force 17.8% Step Time Lambda 31333500 626670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93639e+03 1.19997e+04 3.76609e+01 4.96850e+01 -9.12523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46381e+04 -1.52314e+04 -1.26098e+05 3.15321e+04 -9.45662e+04 Temperature Pressure (bar) Constr. rmsd 3.01620e+02 3.84464e+01 2.02270e-04 DD step 31333999 load imb.: force 19.0% Step Time Lambda 31334000 626680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20661e+03 1.19907e+04 3.57823e+01 5.89397e+01 -9.16175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40463e+04 -1.51153e+04 -1.25487e+05 3.12808e+04 -9.42063e+04 Temperature Pressure (bar) Constr. rmsd 2.99216e+02 1.06491e+02 1.92922e-04 DD step 31334499 load imb.: force 22.0% Step Time Lambda 31334500 626690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17251e+03 1.22955e+04 4.21561e+01 6.89677e+01 -9.13491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54675e+04 -1.54088e+04 -1.26646e+05 3.11178e+04 -9.55284e+04 Temperature Pressure (bar) Constr. rmsd 2.97657e+02 6.32918e+01 1.94404e-04 DD step 31334999 load imb.: force 20.0% Step Time Lambda 31335000 626700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05311e+03 1.23633e+04 4.00755e+01 5.99984e+01 -9.16617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50109e+04 -1.53492e+04 -1.26505e+05 3.16120e+04 -9.48933e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 -8.54815e+00 2.06291e-04 DD step 31335499 load imb.: force 20.0% Step Time Lambda 31335500 626710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17612e+03 1.23483e+04 2.20859e+01 5.60653e+01 -9.17063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49832e+04 -1.53944e+04 -1.26481e+05 3.15942e+04 -9.48873e+04 Temperature Pressure (bar) Constr. rmsd 3.02214e+02 6.68665e+01 2.10442e-04 DD step 31335999 load imb.: force 19.4% Step Time Lambda 31336000 626720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95040e+03 1.22787e+04 2.46728e+01 7.72535e+01 -9.12559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48655e+04 -1.52576e+04 -1.26048e+05 3.17160e+04 -9.43319e+04 Temperature Pressure (bar) Constr. rmsd 3.03379e+02 3.24491e+01 2.04628e-04 DD step 31336499 load imb.: force 18.6% Step Time Lambda 31336500 626730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06435e+03 1.21346e+04 3.04397e+01 7.95636e+01 -9.11703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52380e+04 -1.51819e+04 -1.26281e+05 3.13318e+04 -9.49495e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 1.87143e+02 1.96708e-04 DD step 31336999 load imb.: force 18.0% Step Time Lambda 31337000 626740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14238e+03 1.19279e+04 2.91669e+01 7.49201e+01 -9.16301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45392e+04 -1.50613e+04 -1.26056e+05 3.13987e+04 -9.46575e+04 Temperature Pressure (bar) Constr. rmsd 3.00344e+02 -3.24746e+01 1.91327e-04 DD step 31337499 load imb.: force 19.5% Step Time Lambda 31337500 626750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04482e+03 1.22566e+04 2.90657e+01 7.17382e+01 -9.12725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50723e+04 -1.52720e+04 -1.26215e+05 3.09719e+04 -9.52427e+04 Temperature Pressure (bar) Constr. rmsd 2.96261e+02 -6.35209e+01 1.88854e-04 DD step 31337999 load imb.: force 20.1% Step Time Lambda 31338000 626760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01608e+03 1.21501e+04 1.99096e+01 7.14648e+01 -9.08793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49019e+04 -1.50446e+04 -1.25568e+05 3.07372e+04 -9.48310e+04 Temperature Pressure (bar) Constr. rmsd 2.94016e+02 -2.93948e+01 1.94245e-04 DD step 31338499 load imb.: force 17.7% Step Time Lambda 31338500 626770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08446e+03 1.20479e+04 3.18575e+01 6.07811e+01 -9.17391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42737e+04 -1.51606e+04 -1.25948e+05 3.15939e+04 -9.43545e+04 Temperature Pressure (bar) Constr. rmsd 3.02211e+02 -6.45927e+01 1.94082e-04 DD step 31338999 load imb.: force 20.0% Step Time Lambda 31339000 626780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06771e+03 1.20983e+04 2.25916e+01 5.39836e+01 -9.12329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42657e+04 -1.52122e+04 -1.25468e+05 3.14044e+04 -9.40637e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 -8.55973e+01 1.93342e-04 DD step 31339499 load imb.: force 21.2% Step Time Lambda 31339500 626790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11627e+03 1.21514e+04 3.17317e+01 7.37267e+01 -9.09672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48483e+04 -1.52864e+04 -1.25729e+05 3.14032e+04 -9.43256e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 1.12978e+02 1.99049e-04 DD step 31339999 load imb.: force 22.0% Step Time Lambda 31340000 626800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16046e+03 1.23012e+04 3.01072e+01 6.75647e+01 -9.11945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49949e+04 -1.53945e+04 -1.26025e+05 3.09889e+04 -9.50356e+04 Temperature Pressure (bar) Constr. rmsd 2.96424e+02 -2.57633e+01 1.95052e-04 DD step 31340499 load imb.: force 20.2% Step Time Lambda 31340500 626810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17927e+03 1.23372e+04 3.49502e+01 5.94405e+01 -9.13765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48250e+04 -1.53331e+04 -1.25924e+05 3.12710e+04 -9.46527e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 1.55903e+01 1.83627e-04 DD step 31340999 load imb.: force 18.9% Step Time Lambda 31341000 626820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02524e+03 1.23395e+04 2.58551e+01 8.08841e+01 -9.11831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52048e+04 -1.52688e+04 -1.26185e+05 3.11595e+04 -9.50257e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 5.15005e+01 1.92782e-04 DD step 31341499 load imb.: force 20.6% Step Time Lambda 31341500 626830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20907e+03 1.20377e+04 3.13894e+01 6.96657e+01 -9.13268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47865e+04 -1.51955e+04 -1.25961e+05 3.11030e+04 -9.48580e+04 Temperature Pressure (bar) Constr. rmsd 2.97515e+02 -1.63534e+01 1.94371e-04 DD step 31341999 load imb.: force 18.7% Step Time Lambda 31342000 626840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94908e+03 1.20666e+04 2.90353e+01 7.55679e+01 -9.13956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47144e+04 -1.51842e+04 -1.26174e+05 3.14189e+04 -9.47550e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 2.03549e+00 1.89538e-04 DD step 31342499 load imb.: force 21.4% Step Time Lambda 31342500 626850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96496e+03 1.24506e+04 2.74813e+01 4.86570e+01 -9.10522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48216e+04 -1.53113e+04 -1.25693e+05 3.13544e+04 -9.43390e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 -3.32397e+01 1.92616e-04 DD step 31342999 load imb.: force 19.3% Step Time Lambda 31343000 626860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95759e+03 1.22124e+04 2.58002e+01 7.98501e+01 -9.16664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47410e+04 -1.51676e+04 -1.26299e+05 3.12700e+04 -9.50294e+04 Temperature Pressure (bar) Constr. rmsd 2.99113e+02 3.48582e+01 1.91676e-04 DD step 31343499 load imb.: force 22.8% Step Time Lambda 31343500 626870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99767e+03 1.22527e+04 9.81317e+00 6.34537e+01 -9.12169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45765e+04 -1.52751e+04 -1.25745e+05 3.11890e+04 -9.45559e+04 Temperature Pressure (bar) Constr. rmsd 2.98338e+02 -9.49128e+00 1.92374e-04 DD step 31343999 load imb.: force 19.9% Step Time Lambda 31344000 626880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02927e+03 1.22871e+04 3.20501e+01 5.05660e+01 -9.11367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45387e+04 -1.51297e+04 -1.25406e+05 3.17005e+04 -9.37056e+04 Temperature Pressure (bar) Constr. rmsd 3.03231e+02 3.39293e+01 2.02510e-04 DD step 31344499 load imb.: force 18.4% Step Time Lambda 31344500 626890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18056e+03 1.21741e+04 3.00726e+01 5.51759e+01 -9.11222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51024e+04 -1.50770e+04 -1.25862e+05 3.15089e+04 -9.43529e+04 Temperature Pressure (bar) Constr. rmsd 3.01398e+02 6.09763e+01 2.00331e-04 DD step 31344999 load imb.: force 18.3% Step Time Lambda 31345000 626900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16552e+03 1.21187e+04 4.02406e+01 9.46266e+01 -9.08439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49301e+04 -1.52231e+04 -1.25578e+05 3.10662e+04 -9.45117e+04 Temperature Pressure (bar) Constr. rmsd 2.97163e+02 5.93789e+01 1.99905e-04 DD step 31345499 load imb.: force 21.4% Step Time Lambda 31345500 626910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99313e+03 1.20431e+04 2.39806e+01 5.91158e+01 -9.05954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45777e+04 -1.51482e+04 -1.25202e+05 3.14248e+04 -9.37772e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 4.17412e+01 1.92446e-04 DD step 31345999 load imb.: force 17.4% Step Time Lambda 31346000 626920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26014e+03 1.20910e+04 2.69096e+01 7.51772e+01 -9.07509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51458e+04 -1.51757e+04 -1.25619e+05 3.13611e+04 -9.42581e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 9.30183e+01 1.99346e-04 DD step 31346499 load imb.: force 17.6% Step Time Lambda 31346500 626930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11828e+03 1.21774e+04 3.07802e+01 5.97957e+01 -9.09799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47695e+04 -1.53023e+04 -1.25665e+05 3.14730e+04 -9.41925e+04 Temperature Pressure (bar) Constr. rmsd 3.01054e+02 -6.04108e+01 1.91592e-04 DD step 31346999 load imb.: force 16.2% Step Time Lambda 31347000 626940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02297e+03 1.20811e+04 3.28008e+01 6.51770e+01 -9.09584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45727e+04 -1.50331e+04 -1.25362e+05 3.12515e+04 -9.41108e+04 Temperature Pressure (bar) Constr. rmsd 2.98935e+02 7.85706e+01 1.97291e-04 DD step 31347499 load imb.: force 16.8% Step Time Lambda 31347500 626950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10752e+03 1.22574e+04 2.45243e+01 6.91161e+01 -9.09712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46628e+04 -1.51114e+04 -1.25287e+05 3.12536e+04 -9.40332e+04 Temperature Pressure (bar) Constr. rmsd 2.98956e+02 -5.04350e+00 1.96574e-04 DD step 31347999 load imb.: force 19.0% Step Time Lambda 31348000 626960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01634e+03 1.21670e+04 4.04783e+01 7.14844e+01 -9.08748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49215e+04 -1.51412e+04 -1.25642e+05 3.10359e+04 -9.46062e+04 Temperature Pressure (bar) Constr. rmsd 2.96874e+02 5.50222e+01 2.05098e-04 DD step 31348499 load imb.: force 17.4% Step Time Lambda 31348500 626970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08643e+03 1.20573e+04 3.24326e+01 6.16063e+01 -9.12342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44102e+04 -1.52439e+04 -1.25651e+05 3.19654e+04 -9.36853e+04 Temperature Pressure (bar) Constr. rmsd 3.05764e+02 -2.88693e+01 2.04770e-04 DD step 31348999 load imb.: force 19.1% Step Time Lambda 31349000 626980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26471e+03 1.23112e+04 1.77165e+01 4.20022e+01 -9.15232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44139e+04 -1.52698e+04 -1.25571e+05 3.13198e+04 -9.42514e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 -7.20682e+01 1.98707e-04 DD step 31349499 load imb.: force 21.2% Step Time Lambda 31349500 626990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04138e+03 1.20691e+04 2.37460e+01 6.58434e+01 -9.08762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46728e+04 -1.51173e+04 -1.25466e+05 3.15901e+04 -9.38761e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 -2.59395e+01 1.92846e-04 DD step 31349999 load imb.: force 19.4% Step Time Lambda 31350000 627000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01334e+03 1.23101e+04 2.42760e+01 5.37351e+01 -9.10126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51644e+04 -1.52929e+04 -1.26068e+05 3.11802e+04 -9.48883e+04 Temperature Pressure (bar) Constr. rmsd 2.98253e+02 -2.93361e+01 1.93160e-04 DD step 31350499 load imb.: force 18.6% Step Time Lambda 31350500 627010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14340e+03 1.21892e+04 3.33734e+01 7.71670e+01 -9.13583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44975e+04 -1.52871e+04 -1.25700e+05 3.13606e+04 -9.43391e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 4.74167e+01 1.88843e-04 DD step 31350999 load imb.: force 17.4% Step Time Lambda 31351000 627020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16639e+03 1.23421e+04 3.34887e+01 8.75149e+01 -9.12109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52940e+04 -1.54224e+04 -1.26298e+05 3.12158e+04 -9.50820e+04 Temperature Pressure (bar) Constr. rmsd 2.98594e+02 2.23420e+01 2.15258e-04 DD step 31351499 load imb.: force 19.5% Step Time Lambda 31351500 627030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08472e+03 1.21708e+04 2.28215e+01 7.04907e+01 -9.10555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50170e+04 -1.53536e+04 -1.26077e+05 3.09149e+04 -9.51624e+04 Temperature Pressure (bar) Constr. rmsd 2.95716e+02 1.28443e+01 1.90255e-04 DD step 31351999 load imb.: force 18.8% Step Time Lambda 31352000 627040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14540e+03 1.25808e+04 2.13559e+01 6.22071e+01 -9.10836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48312e+04 -1.54788e+04 -1.25584e+05 3.15683e+04 -9.40155e+04 Temperature Pressure (bar) Constr. rmsd 3.01967e+02 -8.70451e+00 1.93336e-04 DD step 31352499 load imb.: force 18.5% Step Time Lambda 31352500 627050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99540e+03 1.22776e+04 3.19985e+01 6.70210e+01 -9.11398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52845e+04 -1.53870e+04 -1.26439e+05 3.14357e+04 -9.50036e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 8.47217e+00 2.03001e-04 DD step 31352999 load imb.: force 19.5% Step Time Lambda 31353000 627060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09940e+03 1.21859e+04 2.58172e+01 5.50030e+01 -9.10597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46909e+04 -1.53270e+04 -1.25711e+05 3.12706e+04 -9.44409e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 6.77178e+01 1.89636e-04 DD step 31353499 load imb.: force 19.0% Step Time Lambda 31353500 627070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12774e+03 1.23475e+04 2.68008e+01 6.95836e+01 -9.13336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48693e+04 -1.54443e+04 -1.26075e+05 3.09244e+04 -9.51511e+04 Temperature Pressure (bar) Constr. rmsd 2.95807e+02 -2.85452e+00 1.83329e-04 DD step 31353999 load imb.: force 18.4% Step Time Lambda 31354000 627080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93541e+03 1.22571e+04 2.89891e+01 6.45898e+01 -9.08114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53039e+04 -1.52664e+04 -1.26096e+05 3.11957e+04 -9.48999e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 2.07995e+01 1.98975e-04 DD step 31354499 load imb.: force 20.3% Step Time Lambda 31354500 627090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17414e+03 1.22276e+04 2.57570e+01 4.17925e+01 -9.16459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44257e+04 -1.52966e+04 -1.25899e+05 3.12905e+04 -9.46084e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 -7.99256e+01 1.97867e-04 DD step 31354999 load imb.: force 16.1% Step Time Lambda 31355000 627100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14034e+03 1.19462e+04 1.87674e+01 4.85093e+01 -9.12603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44796e+04 -1.52075e+04 -1.25794e+05 3.16678e+04 -9.41258e+04 Temperature Pressure (bar) Constr. rmsd 3.02918e+02 3.39279e+01 2.10723e-04 DD step 31355499 load imb.: force 18.3% Step Time Lambda 31355500 627110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11578e+03 1.22191e+04 2.43179e+01 4.86100e+01 -9.15012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47838e+04 -1.51995e+04 -1.26077e+05 3.15953e+04 -9.44814e+04 Temperature Pressure (bar) Constr. rmsd 3.02225e+02 -2.47100e-01 1.93626e-04 DD step 31355999 load imb.: force 21.1% Step Time Lambda 31356000 627120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07666e+03 1.21498e+04 2.82167e+01 5.60746e+01 -9.12133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53709e+04 -1.54413e+04 -1.26715e+05 3.12587e+04 -9.54561e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 -1.99013e+00 2.09198e-04 DD step 31356499 load imb.: force 18.7% Step Time Lambda 31356500 627130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24404e+03 1.20572e+04 3.50285e+01 6.43387e+01 -9.12329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44632e+04 -1.52068e+04 -1.25502e+05 3.12610e+04 -9.42413e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -1.59005e+01 1.94860e-04 DD step 31356999 load imb.: force 18.8% Step Time Lambda 31357000 627140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10556e+03 1.24258e+04 3.00746e+01 7.09469e+01 -9.14108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44848e+04 -1.52581e+04 -1.25521e+05 3.15900e+04 -9.39313e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 4.43947e+01 1.97065e-04 DD step 31357499 load imb.: force 19.8% Step Time Lambda 31357500 627150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03518e+03 1.20718e+04 3.51844e+01 7.11940e+01 -9.08514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41621e+04 -1.50725e+04 -1.24873e+05 3.13965e+04 -9.34762e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 8.57344e+01 2.06419e-04 DD step 31357999 load imb.: force 18.6% Step Time Lambda 31358000 627160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07738e+03 1.19606e+04 2.93992e+01 6.86654e+01 -9.12782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41436e+04 -1.50957e+04 -1.25381e+05 3.13425e+04 -9.40390e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 -2.90542e+01 1.98413e-04 DD step 31358499 load imb.: force 18.8% Step Time Lambda 31358500 627170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90104e+03 1.22784e+04 2.46457e+01 5.07426e+01 -9.11430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54133e+04 -1.54108e+04 -1.26712e+05 3.13906e+04 -9.53217e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 -5.33642e+01 1.97051e-04 DD step 31358999 load imb.: force 20.9% Step Time Lambda 31359000 627180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00246e+03 1.21801e+04 3.11073e+01 5.54970e+01 -9.13109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49056e+04 -1.52046e+04 -1.26152e+05 3.19285e+04 -9.42234e+04 Temperature Pressure (bar) Constr. rmsd 3.05412e+02 3.00868e+01 2.00916e-04 DD step 31359499 load imb.: force 18.6% Step Time Lambda 31359500 627190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06211e+03 1.23836e+04 2.18232e+01 5.72790e+01 -9.18008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52991e+04 -1.53436e+04 -1.26919e+05 3.15198e+04 -9.53988e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 9.37758e+00 1.88151e-04 DD step 31359999 load imb.: force 18.0% Step Time Lambda 31360000 627200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96764e+03 1.23944e+04 2.48038e+01 5.71377e+01 -9.09229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55357e+04 -1.52267e+04 -1.26241e+05 3.20529e+04 -9.41883e+04 Temperature Pressure (bar) Constr. rmsd 3.06602e+02 -4.97798e+01 2.04149e-04 DD step 31360499 load imb.: force 17.9% Step Time Lambda 31360500 627210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16792e+03 1.23085e+04 2.28526e+01 5.33941e+01 -9.08367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45932e+04 -1.52773e+04 -1.25154e+05 3.11563e+04 -9.39982e+04 Temperature Pressure (bar) Constr. rmsd 2.98025e+02 -1.28980e+02 1.98006e-04 DD step 31360999 load imb.: force 18.5% Step Time Lambda 31361000 627220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13847e+03 1.23050e+04 2.20077e+01 6.07051e+01 -9.11487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46788e+04 -1.53292e+04 -1.25631e+05 3.11698e+04 -9.44607e+04 Temperature Pressure (bar) Constr. rmsd 2.98154e+02 -9.07717e+00 1.96263e-04 DD step 31361499 load imb.: force 19.1% Step Time Lambda 31361500 627230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32494e+03 1.21327e+04 2.08586e+01 5.54464e+01 -9.13307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49382e+04 -1.52677e+04 -1.26003e+05 3.18434e+04 -9.41593e+04 Temperature Pressure (bar) Constr. rmsd 3.04598e+02 1.63603e+01 2.03426e-04 DD step 31361999 load imb.: force 21.9% Step Time Lambda 31362000 627240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13899e+03 1.23039e+04 4.32058e+01 6.89066e+01 -9.17120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50177e+04 -1.54779e+04 -1.26653e+05 3.12972e+04 -9.53555e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 -1.02530e+02 1.92234e-04 DD step 31362499 load imb.: force 19.9% Step Time Lambda 31362500 627250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06607e+03 1.20309e+04 2.06780e+01 3.35809e+01 -9.12025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45782e+04 -1.50665e+04 -1.25696e+05 3.10888e+04 -9.46072e+04 Temperature Pressure (bar) Constr. rmsd 2.97379e+02 1.77125e+01 2.12411e-04 DD step 31362999 load imb.: force 17.0% Step Time Lambda 31363000 627260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19789e+03 1.21197e+04 3.06336e+01 5.94369e+01 -9.10752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51685e+04 -1.52965e+04 -1.26132e+05 3.14877e+04 -9.46448e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 3.23278e+01 1.97425e-04 DD step 31363499 load imb.: force 17.3% Step Time Lambda 31363500 627270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98191e+03 1.17972e+04 1.72524e+01 6.54523e+01 -9.14792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41486e+04 -1.51057e+04 -1.25872e+05 3.13627e+04 -9.45090e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -4.61083e+00 1.98087e-04 DD step 31363999 load imb.: force 23.3% Step Time Lambda 31364000 627280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86154e+03 1.24070e+04 1.72075e+01 5.83615e+01 -9.11130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53624e+04 -1.52492e+04 -1.26381e+05 3.10858e+04 -9.52948e+04 Temperature Pressure (bar) Constr. rmsd 2.97351e+02 9.28702e+01 1.88857e-04 DD step 31364499 load imb.: force 19.4% Step Time Lambda 31364500 627290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18393e+03 1.21615e+04 4.61927e+01 3.70517e+01 -9.11837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50747e+04 -1.52470e+04 -1.26077e+05 3.12321e+04 -9.48446e+04 Temperature Pressure (bar) Constr. rmsd 2.98750e+02 2.93724e+01 1.94413e-04 DD step 31364999 load imb.: force 19.4% Step Time Lambda 31365000 627300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93991e+03 1.24997e+04 2.63714e+01 5.73354e+01 -9.09331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50140e+04 -1.53947e+04 -1.25819e+05 3.12994e+04 -9.45191e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 -2.13600e+01 1.94746e-04 DD step 31365499 load imb.: force 21.6% Step Time Lambda 31365500 627310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05082e+03 1.21803e+04 2.56394e+01 4.74094e+01 -9.13754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49710e+04 -1.52273e+04 -1.26270e+05 3.14886e+04 -9.47811e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 -1.32651e+01 1.98299e-04 DD step 31365999 load imb.: force 17.8% Step Time Lambda 31366000 627320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01609e+03 1.20026e+04 2.50750e+01 6.87345e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44779e+04 -1.51389e+04 -1.25799e+05 3.18586e+04 -9.39400e+04 Temperature Pressure (bar) Constr. rmsd 3.04743e+02 -1.33093e+01 1.97296e-04 DD step 31366499 load imb.: force 18.8% Step Time Lambda 31366500 627330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12521e+03 1.21019e+04 2.14258e+01 7.79112e+01 -9.14898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55202e+04 -1.52189e+04 -1.26902e+05 3.13892e+04 -9.55133e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 1.62404e+01 2.01843e-04 DD step 31366999 load imb.: force 20.7% Step Time Lambda 31367000 627340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10252e+03 1.22545e+04 2.31105e+01 4.41226e+01 -9.15132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55184e+04 -1.53460e+04 -1.26953e+05 3.14220e+04 -9.55314e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 1.28645e+02 1.94837e-04 DD step 31367499 load imb.: force 19.8% Step Time Lambda 31367500 627350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07667e+03 1.23112e+04 3.65359e+01 7.89163e+01 -9.10556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52493e+04 -1.54224e+04 -1.26224e+05 3.12767e+04 -9.49471e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 1.29104e+01 1.99019e-04 DD step 31367999 load imb.: force 20.8% Step Time Lambda 31368000 627360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40905e+03 1.22429e+04 1.47045e+01 4.89517e+01 -9.15727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50763e+04 -1.54570e+04 -1.26390e+05 3.15190e+04 -9.48714e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 -2.99501e+01 2.06528e-04 DD step 31368499 load imb.: force 18.3% Step Time Lambda 31368500 627370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87545e+03 1.20047e+04 3.68707e+01 9.43670e+01 -9.11323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42017e+04 -1.51585e+04 -1.25481e+05 3.12468e+04 -9.42343e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 9.91687e+01 1.90328e-04 DD step 31368999 load imb.: force 18.6% Step Time Lambda 31369000 627380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06868e+03 1.22731e+04 3.45225e+01 4.18596e+01 -9.07203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53947e+04 -1.52945e+04 -1.25991e+05 3.12338e+04 -9.47575e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 1.02329e+02 1.93674e-04 DD step 31369499 load imb.: force 20.8% Step Time Lambda 31369500 627390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05714e+03 1.23677e+04 3.10754e+01 5.73647e+01 -9.21710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47799e+04 -1.53263e+04 -1.26764e+05 3.10763e+04 -9.56876e+04 Temperature Pressure (bar) Constr. rmsd 2.97260e+02 -7.81354e-01 1.89407e-04 DD step 31369999 load imb.: force 20.9% Step Time Lambda 31370000 627400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10417e+03 1.22899e+04 2.11394e+01 6.88722e+01 -9.11434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47173e+04 -1.53149e+04 -1.25692e+05 3.13208e+04 -9.43707e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 9.32095e+00 1.88805e-04 DD step 31370499 load imb.: force 18.0% Step Time Lambda 31370500 627410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08990e+03 1.23433e+04 2.45949e+01 4.67119e+01 -9.10603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50632e+04 -1.52880e+04 -1.25907e+05 3.12826e+04 -9.46244e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 1.88173e+01 1.91089e-04 DD step 31370999 load imb.: force 17.9% Step Time Lambda 31371000 627420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23271e+03 1.22543e+04 2.33111e+01 6.68989e+01 -9.17323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44252e+04 -1.52373e+04 -1.25817e+05 3.13716e+04 -9.44459e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 -1.24957e+02 1.91507e-04 DD step 31371499 load imb.: force 21.1% Step Time Lambda 31371500 627430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87957e+03 1.24068e+04 3.55204e+01 4.52685e+01 -9.10060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50605e+04 -1.52448e+04 -1.25944e+05 3.17487e+04 -9.41954e+04 Temperature Pressure (bar) Constr. rmsd 3.03692e+02 -3.98036e+01 1.97569e-04 DD step 31371999 load imb.: force 21.1% Step Time Lambda 31372000 627440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03944e+03 1.22268e+04 2.41900e+01 5.21013e+01 -9.18653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50062e+04 -1.52375e+04 -1.26767e+05 3.18303e+04 -9.49362e+04 Temperature Pressure (bar) Constr. rmsd 3.04473e+02 7.52584e+01 1.88952e-04 DD step 31372499 load imb.: force 17.6% Step Time Lambda 31372500 627450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11037e+03 1.23763e+04 2.77734e+01 5.21476e+01 -9.09417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52667e+04 -1.54057e+04 -1.26047e+05 3.15380e+04 -9.45095e+04 Temperature Pressure (bar) Constr. rmsd 3.01676e+02 -2.44240e+01 1.87005e-04 DD step 31372999 load imb.: force 19.5% Step Time Lambda 31373000 627460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16635e+03 1.19836e+04 1.89851e+01 5.63922e+01 -9.14403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46211e+04 -1.51543e+04 -1.25990e+05 3.14838e+04 -9.45066e+04 Temperature Pressure (bar) Constr. rmsd 3.01158e+02 -3.31543e+01 1.91844e-04 DD step 31373499 load imb.: force 20.0% Step Time Lambda 31373500 627470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06624e+03 1.21241e+04 2.32495e+01 7.92760e+01 -9.18109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47086e+04 -1.52838e+04 -1.26510e+05 3.12091e+04 -9.53014e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 8.61110e+00 1.90895e-04 DD step 31373999 load imb.: force 15.9% Step Time Lambda 31374000 627480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12555e+03 1.22797e+04 1.44885e+01 7.81581e+01 -9.05519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48592e+04 -1.52112e+04 -1.25124e+05 3.17750e+04 -9.33495e+04 Temperature Pressure (bar) Constr. rmsd 3.03943e+02 -1.62320e+01 1.91976e-04 DD step 31374499 load imb.: force 20.2% Step Time Lambda 31374500 627490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04367e+03 1.23341e+04 2.15597e+01 7.20553e+01 -9.17339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45666e+04 -1.52895e+04 -1.26119e+05 3.13095e+04 -9.48091e+04 Temperature Pressure (bar) Constr. rmsd 2.99490e+02 -9.11482e+01 1.87331e-04 DD step 31374999 load imb.: force 18.6% Step Time Lambda 31375000 627500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96202e+03 1.21823e+04 1.74319e+01 5.79894e+01 -9.14286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42611e+04 -1.51936e+04 -1.25664e+05 3.07651e+04 -9.48985e+04 Temperature Pressure (bar) Constr. rmsd 2.94283e+02 1.53605e-03 1.89240e-04 DD step 31375499 load imb.: force 19.5% Step Time Lambda 31375500 627510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03009e+03 1.22360e+04 2.97587e+01 5.97089e+01 -9.11436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48598e+04 -1.51892e+04 -1.25837e+05 3.15937e+04 -9.42434e+04 Temperature Pressure (bar) Constr. rmsd 3.02210e+02 1.82033e+01 1.93052e-04 DD step 31375999 load imb.: force 17.0% Step Time Lambda 31376000 627520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96505e+03 1.22020e+04 2.58480e+01 5.21117e+01 -9.13255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48986e+04 -1.53079e+04 -1.26287e+05 3.13809e+04 -9.49060e+04 Temperature Pressure (bar) Constr. rmsd 3.00174e+02 -8.40059e+01 2.05689e-04 DD step 31376499 load imb.: force 19.6% Step Time Lambda 31376500 627530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93749e+03 1.23102e+04 2.68129e+01 7.41659e+01 -9.13953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47737e+04 -1.52683e+04 -1.26089e+05 3.13756e+04 -9.47130e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 -2.79716e+01 1.90540e-04 DD step 31376999 load imb.: force 21.3% Step Time Lambda 31377000 627540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05908e+03 1.20793e+04 1.74710e+01 5.93598e+01 -9.13422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48858e+04 -1.52201e+04 -1.26233e+05 3.16411e+04 -9.45919e+04 Temperature Pressure (bar) Constr. rmsd 3.02662e+02 -7.43472e+00 2.03415e-04 DD step 31377499 load imb.: force 20.3% Step Time Lambda 31377500 627550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28983e+03 1.23858e+04 3.21355e+01 5.30278e+01 -9.13030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52651e+04 -1.54550e+04 -1.26262e+05 3.13645e+04 -9.48978e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 2.25228e+01 2.05481e-04 DD step 31377999 load imb.: force 19.4% Step Time Lambda 31378000 627560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16150e+03 1.22163e+04 3.17928e+01 5.50443e+01 -9.15252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42782e+04 -1.52935e+04 -1.25632e+05 3.12989e+04 -9.43334e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 1.52396e+01 2.01525e-04 DD step 31378499 load imb.: force 19.0% Step Time Lambda 31378500 627570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04629e+03 1.22822e+04 2.42539e+01 6.23375e+01 -9.10927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46702e+04 -1.51699e+04 -1.25518e+05 3.12383e+04 -9.42794e+04 Temperature Pressure (bar) Constr. rmsd 2.98810e+02 -2.07627e+02 1.78572e-04 DD step 31378999 load imb.: force 18.2% Step Time Lambda 31379000 627580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13811e+03 1.23117e+04 2.75056e+01 8.20124e+01 -9.06050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49849e+04 -1.53183e+04 -1.25349e+05 3.12251e+04 -9.41239e+04 Temperature Pressure (bar) Constr. rmsd 2.98683e+02 1.45245e+01 1.93127e-04 DD step 31379499 load imb.: force 21.1% Step Time Lambda 31379500 627590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15282e+03 1.21326e+04 2.60343e+01 8.46696e+01 -9.07627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49325e+04 -1.53786e+04 -1.25678e+05 3.16440e+04 -9.40336e+04 Temperature Pressure (bar) Constr. rmsd 3.02690e+02 1.12905e+02 2.00065e-04 DD step 31379999 load imb.: force 19.4% Step Time Lambda 31380000 627600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03574e+03 1.23340e+04 2.35062e+01 7.65855e+01 -9.18326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47787e+04 -1.51730e+04 -1.26314e+05 3.17896e+04 -9.45249e+04 Temperature Pressure (bar) Constr. rmsd 3.04083e+02 -3.67879e+01 1.86442e-04 DD step 31380499 load imb.: force 20.6% Step Time Lambda 31380500 627610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94648e+03 1.21780e+04 3.86763e+01 7.84792e+01 -9.14173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41182e+04 -1.50684e+04 -1.25362e+05 3.17378e+04 -9.36244e+04 Temperature Pressure (bar) Constr. rmsd 3.03587e+02 -1.08558e+01 1.97012e-04 DD step 31380999 load imb.: force 18.9% Step Time Lambda 31381000 627620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21549e+03 1.23798e+04 3.31497e+01 6.45534e+01 -9.11827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47213e+04 -1.52601e+04 -1.25471e+05 3.14298e+04 -9.40413e+04 Temperature Pressure (bar) Constr. rmsd 3.00641e+02 -1.62908e+01 2.00172e-04 DD step 31381499 load imb.: force 19.9% Step Time Lambda 31381500 627630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03672e+03 1.23975e+04 2.58933e+01 4.59026e+01 -9.14809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50878e+04 -1.51976e+04 -1.26260e+05 3.17773e+04 -9.44830e+04 Temperature Pressure (bar) Constr. rmsd 3.03966e+02 -3.79241e+01 2.12829e-04 DD step 31381999 load imb.: force 22.0% Step Time Lambda 31382000 627640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31262e+03 1.21800e+04 2.76409e+01 6.39148e+01 -9.14148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50331e+04 -1.52435e+04 -1.26107e+05 3.12895e+04 -9.48178e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 -3.34731e+01 1.97426e-04 DD step 31382499 load imb.: force 20.7% Step Time Lambda 31382500 627650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16855e+03 1.22641e+04 4.63522e+01 5.35749e+01 -9.09943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.53684e+04 -1.25600e+05 3.12082e+04 -9.43920e+04 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 -3.03528e+01 2.02490e-04 DD step 31382999 load imb.: force 17.3% Step Time Lambda 31383000 627660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97844e+03 1.22866e+04 4.12309e+01 5.17617e+01 -9.12529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49416e+04 -1.53463e+04 -1.26183e+05 3.07283e+04 -9.54545e+04 Temperature Pressure (bar) Constr. rmsd 2.93931e+02 -7.07423e+01 1.90734e-04 DD step 31383499 load imb.: force 18.6% Step Time Lambda 31383500 627670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09662e+03 1.24663e+04 2.99846e+01 6.58079e+01 -9.14294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49379e+04 -1.54984e+04 -1.26207e+05 3.14393e+04 -9.47676e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 -1.08890e+02 1.98548e-04 DD step 31383999 load imb.: force 18.3% Step Time Lambda 31384000 627680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89930e+03 1.23427e+04 4.34240e+01 6.50729e+01 -9.10309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55758e+04 -1.52839e+04 -1.26540e+05 3.14301e+04 -9.51101e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 -8.01011e+01 1.95931e-04 DD step 31384499 load imb.: force 17.5% Step Time Lambda 31384500 627690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09400e+03 1.24110e+04 5.84915e+01 5.90391e+01 -9.17776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50232e+04 -1.53067e+04 -1.26485e+05 3.13576e+04 -9.51272e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 9.73959e+01 2.00718e-04 DD step 31384999 load imb.: force 18.7% Step Time Lambda 31385000 627700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03057e+03 1.22086e+04 3.40031e+01 7.02235e+01 -9.15649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39644e+04 -1.52708e+04 -1.25457e+05 3.17718e+04 -9.36849e+04 Temperature Pressure (bar) Constr. rmsd 3.03913e+02 -1.22767e+02 1.93217e-04 DD step 31385499 load imb.: force 19.3% Step Time Lambda 31385500 627710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25291e+03 1.23632e+04 3.53209e+01 5.53096e+01 -9.21607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42431e+04 -1.53616e+04 -1.26059e+05 3.12499e+04 -9.48089e+04 Temperature Pressure (bar) Constr. rmsd 2.98920e+02 -4.95709e+01 1.89420e-04 DD step 31385999 load imb.: force 21.2% Step Time Lambda 31386000 627720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38346e+03 1.22520e+04 3.40459e+01 5.70490e+01 -9.14744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48264e+04 -1.52350e+04 -1.25809e+05 3.06502e+04 -9.51590e+04 Temperature Pressure (bar) Constr. rmsd 2.93184e+02 5.71995e+01 1.99751e-04 DD step 31386499 load imb.: force 19.5% Step Time Lambda 31386500 627730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03481e+03 1.19773e+04 1.84747e+01 6.07532e+01 -9.15597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41465e+04 -1.50501e+04 -1.25665e+05 3.08585e+04 -9.48065e+04 Temperature Pressure (bar) Constr. rmsd 2.95177e+02 1.84754e+01 1.95022e-04 DD step 31386999 load imb.: force 18.7% Step Time Lambda 31387000 627740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06328e+03 1.22096e+04 1.98346e+01 4.94032e+01 -9.12119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47914e+04 -1.51589e+04 -1.25820e+05 3.14929e+04 -9.43272e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 1.14240e+01 1.94736e-04 DD step 31387499 load imb.: force 18.4% Step Time Lambda 31387500 627750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07975e+03 1.22375e+04 3.86576e+01 7.65737e+01 -9.10082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50319e+04 -1.53778e+04 -1.25985e+05 3.14300e+04 -9.45555e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 7.15047e+01 1.92660e-04 DD step 31387999 load imb.: force 20.2% Step Time Lambda 31388000 627760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13157e+03 1.21005e+04 3.83733e+01 6.12841e+01 -9.12488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46742e+04 -1.52455e+04 -1.25837e+05 3.11276e+04 -9.47091e+04 Temperature Pressure (bar) Constr. rmsd 2.97751e+02 -6.21644e+01 1.93274e-04 DD step 31388499 load imb.: force 19.3% Step Time Lambda 31388500 627770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17913e+03 1.21934e+04 2.44051e+01 7.21236e+01 -9.08088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54062e+04 -1.53010e+04 -1.26047e+05 3.12506e+04 -9.47964e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 9.19674e+01 1.92924e-04 DD step 31388999 load imb.: force 17.8% Step Time Lambda 31389000 627780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19510e+03 1.22407e+04 3.11231e+01 4.23825e+01 -9.21324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48205e+04 -1.52889e+04 -1.26732e+05 3.12713e+04 -9.54611e+04 Temperature Pressure (bar) Constr. rmsd 2.99125e+02 -8.10289e+01 1.96151e-04 DD step 31389499 load imb.: force 19.5% Step Time Lambda 31389500 627790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02138e+03 1.22749e+04 3.12585e+01 5.72005e+01 -9.12970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46983e+04 -1.52773e+04 -1.25888e+05 3.13100e+04 -9.45779e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 -4.89453e+01 1.92936e-04 DD step 31389999 load imb.: force 19.1% Step Time Lambda 31390000 627800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05893e+03 1.21665e+04 3.22264e+01 6.98661e+01 -9.10351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47840e+04 -1.52479e+04 -1.25739e+05 3.11364e+04 -9.46030e+04 Temperature Pressure (bar) Constr. rmsd 2.97835e+02 9.35326e+00 1.86637e-04 DD step 31390499 load imb.: force 15.6% Step Time Lambda 31390500 627810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12761e+03 1.21846e+04 3.97347e+01 5.62161e+01 -9.16307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50579e+04 -1.52168e+04 -1.26497e+05 3.15255e+04 -9.49716e+04 Temperature Pressure (bar) Constr. rmsd 3.01557e+02 3.31317e+01 2.03021e-04 DD step 31390999 load imb.: force 17.6% Step Time Lambda 31391000 627820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14396e+03 1.22596e+04 3.12270e+01 6.21394e+01 -9.15884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50077e+04 -1.54844e+04 -1.26584e+05 3.11279e+04 -9.54557e+04 Temperature Pressure (bar) Constr. rmsd 2.97754e+02 -3.60032e+01 1.82670e-04 DD step 31391499 load imb.: force 20.1% Step Time Lambda 31391500 627830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24361e+03 1.21779e+04 5.08676e+01 5.88554e+01 -9.14248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51192e+04 -1.53734e+04 -1.26386e+05 3.11907e+04 -9.51954e+04 Temperature Pressure (bar) Constr. rmsd 2.98354e+02 3.88163e+01 1.96158e-04 DD step 31391999 load imb.: force 18.7% Step Time Lambda 31392000 627840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03076e+03 1.21689e+04 3.07096e+01 6.96595e+01 -9.13922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43554e+04 -1.52552e+04 -1.25703e+05 3.11513e+04 -9.45515e+04 Temperature Pressure (bar) Constr. rmsd 2.97977e+02 -7.07252e+01 1.96092e-04 DD step 31392499 load imb.: force 17.0% Step Time Lambda 31392500 627850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12692e+03 1.22883e+04 2.34301e+01 3.87952e+01 -9.16422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49561e+04 -1.53689e+04 -1.26490e+05 3.13121e+04 -9.51777e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 -4.67163e+01 2.00164e-04 DD step 31392999 load imb.: force 18.7% Step Time Lambda 31393000 627860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19916e+03 1.24412e+04 1.63355e+01 5.13710e+01 -9.07126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57605e+04 -1.54112e+04 -1.26176e+05 3.08257e+04 -9.53505e+04 Temperature Pressure (bar) Constr. rmsd 2.94863e+02 -6.28408e+00 1.89414e-04 DD step 31393499 load imb.: force 18.6% Step Time Lambda 31393500 627870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24477e+03 1.23378e+04 2.97658e+01 6.56656e+01 -9.12600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47652e+04 -1.53755e+04 -1.25723e+05 3.13414e+04 -9.43813e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 8.44283e+01 2.04765e-04 DD step 31393999 load imb.: force 19.5% Step Time Lambda 31394000 627880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29202e+03 1.19598e+04 3.16474e+01 4.80768e+01 -9.15019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45324e+04 -1.52788e+04 -1.25982e+05 3.11243e+04 -9.48572e+04 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 -1.32277e+01 1.86488e-04 DD step 31394499 load imb.: force 17.1% Step Time Lambda 31394500 627890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04574e+03 1.22601e+04 2.01576e+01 6.26419e+01 -9.11298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51029e+04 -1.52299e+04 -1.26074e+05 3.10537e+04 -9.50203e+04 Temperature Pressure (bar) Constr. rmsd 2.97044e+02 -3.11046e+01 1.98891e-04 DD step 31394999 load imb.: force 19.0% Step Time Lambda 31395000 627900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14371e+03 1.22196e+04 3.15309e+01 5.91325e+01 -9.10814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55234e+04 -1.52800e+04 -1.26431e+05 3.13658e+04 -9.50651e+04 Temperature Pressure (bar) Constr. rmsd 3.00030e+02 6.89388e+01 2.10611e-04 DD step 31395499 load imb.: force 19.4% Step Time Lambda 31395500 627910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92840e+03 1.21480e+04 2.40339e+01 8.33201e+01 -9.11205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44615e+04 -1.51077e+04 -1.25506e+05 3.09163e+04 -9.45898e+04 Temperature Pressure (bar) Constr. rmsd 2.95729e+02 -4.22479e+01 1.91220e-04 DD step 31395999 load imb.: force 19.9% Step Time Lambda 31396000 627920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94856e+03 1.24723e+04 3.28540e+01 7.90350e+01 -9.12794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52712e+04 -1.54146e+04 -1.26432e+05 3.12057e+04 -9.52266e+04 Temperature Pressure (bar) Constr. rmsd 2.98498e+02 1.16384e+01 2.01066e-04 DD step 31396499 load imb.: force 17.8% Step Time Lambda 31396500 627930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10233e+03 1.22695e+04 2.62570e+01 4.60232e+01 -9.14375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48662e+04 -1.52695e+04 -1.26129e+05 3.19238e+04 -9.42054e+04 Temperature Pressure (bar) Constr. rmsd 3.05367e+02 1.61356e+01 2.03581e-04 DD step 31396999 load imb.: force 19.9% Step Time Lambda 31397000 627940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85085e+03 1.21634e+04 2.36401e+01 4.85033e+01 -9.11100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47851e+04 -1.52608e+04 -1.26070e+05 3.13906e+04 -9.46790e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 -2.09749e+01 1.94037e-04 DD step 31397499 load imb.: force 17.8% Step Time Lambda 31397500 627950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10266e+03 1.25370e+04 3.68815e+01 4.79438e+01 -9.15442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58251e+04 -1.53255e+04 -1.26970e+05 3.10810e+04 -9.58894e+04 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 -1.77252e+01 1.99516e-04 DD step 31397999 load imb.: force 16.3% Step Time Lambda 31398000 627960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20642e+03 1.23592e+04 3.01216e+01 4.71924e+01 -9.10581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52066e+04 -1.53122e+04 -1.25934e+05 3.09517e+04 -9.49822e+04 Temperature Pressure (bar) Constr. rmsd 2.96068e+02 1.61595e+01 1.94281e-04 DD step 31398499 load imb.: force 22.2% Step Time Lambda 31398500 627970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01751e+03 1.23719e+04 2.66316e+01 6.62177e+01 -9.16521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47582e+04 -1.51691e+04 -1.26097e+05 3.16155e+04 -9.44816e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 4.11276e+01 1.90899e-04 DD step 31398999 load imb.: force 17.5% Step Time Lambda 31399000 627980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95955e+03 1.19428e+04 2.62894e+01 6.05802e+01 -9.13781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45480e+04 -1.50474e+04 -1.25984e+05 3.12016e+04 -9.47827e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 -1.04292e+02 1.84648e-04 DD step 31399499 load imb.: force 19.4% Step Time Lambda 31399500 627990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05502e+03 1.22925e+04 3.12891e+01 5.26414e+01 -9.12276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49347e+04 -1.52791e+04 -1.26010e+05 3.14043e+04 -9.46056e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 -4.32198e+00 1.91782e-04 DD step 31399999 load imb.: force 19.3% Step Time Lambda 31400000 628000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20036e+03 1.22360e+04 3.04668e+01 4.94581e+01 -9.11990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49333e+04 -1.53292e+04 -1.25945e+05 3.15424e+04 -9.44028e+04 Temperature Pressure (bar) Constr. rmsd 3.01718e+02 7.24246e+01 1.99062e-04 DD step 31400499 load imb.: force 18.1% Step Time Lambda 31400500 628010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16054e+03 1.21976e+04 2.46421e+01 6.10118e+01 -9.09829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50088e+04 -1.52990e+04 -1.25847e+05 3.09676e+04 -9.48793e+04 Temperature Pressure (bar) Constr. rmsd 2.96220e+02 -2.27118e+01 1.91943e-04 DD step 31400999 load imb.: force 17.9% Step Time Lambda 31401000 628020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22536e+03 1.21695e+04 2.25302e+01 6.89646e+01 -9.14155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46999e+04 -1.53102e+04 -1.25939e+05 3.14648e+04 -9.44745e+04 Temperature Pressure (bar) Constr. rmsd 3.00976e+02 8.91647e+01 1.90191e-04 DD step 31401499 load imb.: force 18.8% Step Time Lambda 31401500 628030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01335e+03 1.21566e+04 4.54915e+01 8.01092e+01 -9.08728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47373e+04 -1.51671e+04 -1.25482e+05 3.18042e+04 -9.36773e+04 Temperature Pressure (bar) Constr. rmsd 3.04223e+02 3.37237e+01 2.02266e-04 DD step 31401999 load imb.: force 18.5% Step Time Lambda 31402000 628040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00027e+03 1.20413e+04 1.67917e+01 7.40852e+01 -9.10766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42793e+04 -1.52599e+04 -1.25483e+05 3.10406e+04 -9.44427e+04 Temperature Pressure (bar) Constr. rmsd 2.96918e+02 8.75970e+00 1.95988e-04 DD step 31402499 load imb.: force 19.8% Step Time Lambda 31402500 628050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89882e+03 1.21710e+04 4.50749e+01 6.06264e+01 -9.21036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42371e+04 -1.51528e+04 -1.26318e+05 3.13914e+04 -9.49266e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 4.95819e+01 1.95724e-04 DD step 31402999 load imb.: force 19.8% Step Time Lambda 31403000 628060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98516e+03 1.20689e+04 4.36695e+01 7.60438e+01 -9.11756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48926e+04 -1.50501e+04 -1.25945e+05 3.15260e+04 -9.44185e+04 Temperature Pressure (bar) Constr. rmsd 3.01561e+02 5.16868e+01 1.87721e-04 DD step 31403499 load imb.: force 19.3% Step Time Lambda 31403500 628070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16686e+03 1.23378e+04 3.54002e+01 6.80833e+01 -9.13733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51454e+04 -1.53090e+04 -1.26220e+05 3.15680e+04 -9.46515e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 7.71534e+01 2.02821e-04 DD step 31403999 load imb.: force 15.8% Step Time Lambda 31404000 628080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16733e+03 1.23530e+04 2.67998e+01 5.46199e+01 -9.12362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48886e+04 -1.53547e+04 -1.25878e+05 3.15167e+04 -9.43611e+04 Temperature Pressure (bar) Constr. rmsd 3.01473e+02 -8.78637e+00 1.96724e-04 DD step 31404499 load imb.: force 18.8% Step Time Lambda 31404500 628090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20482e+03 1.22849e+04 2.94321e+01 9.23837e+01 -9.12059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46527e+04 -1.54217e+04 -1.25669e+05 3.14140e+04 -9.42547e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 2.03444e+01 1.99538e-04 DD step 31404999 load imb.: force 19.6% Step Time Lambda 31405000 628100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17297e+03 1.22630e+04 2.65729e+01 7.30631e+01 -9.14139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46022e+04 -1.51804e+04 -1.25661e+05 3.13264e+04 -9.43345e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 -5.14013e+01 1.99648e-04 DD step 31405499 load imb.: force 18.5% Step Time Lambda 31405500 628110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94954e+03 1.24841e+04 2.79766e+01 7.71050e+01 -9.10442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53325e+04 -1.52987e+04 -1.26137e+05 3.14778e+04 -9.46588e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 4.77605e+01 1.95434e-04 DD step 31405999 load imb.: force 19.1% Step Time Lambda 31406000 628120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23198e+03 1.24268e+04 2.69258e+01 5.50313e+01 -9.11022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49948e+04 -1.52818e+04 -1.25638e+05 3.15359e+04 -9.41022e+04 Temperature Pressure (bar) Constr. rmsd 3.01656e+02 -2.37639e+01 1.94202e-04 DD step 31406499 load imb.: force 17.7% Step Time Lambda 31406500 628130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94818e+03 1.22934e+04 4.17142e+01 6.38179e+01 -9.06713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50372e+04 -1.52981e+04 -1.25659e+05 3.14240e+04 -9.42354e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 1.68494e+01 1.88882e-04 DD step 31406999 load imb.: force 24.8% Step Time Lambda 31407000 628140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94368e+03 1.22772e+04 3.58482e+01 5.25248e+01 -9.12993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49321e+04 -1.50395e+04 -1.25962e+05 3.18940e+04 -9.40676e+04 Temperature Pressure (bar) Constr. rmsd 3.05081e+02 -3.00398e+00 1.91611e-04 DD step 31407499 load imb.: force 22.2% Step Time Lambda 31407500 628150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14355e+03 1.22376e+04 3.08878e+01 5.73377e+01 -9.06021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55559e+04 -1.52953e+04 -1.25984e+05 3.13317e+04 -9.46523e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 7.70672e+01 1.97661e-04 DD step 31407999 load imb.: force 17.6% Step Time Lambda 31408000 628160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02562e+03 1.23434e+04 3.61138e+01 4.99796e+01 -9.13919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48510e+04 -1.52896e+04 -1.26077e+05 3.15785e+04 -9.44987e+04 Temperature Pressure (bar) Constr. rmsd 3.02064e+02 1.56010e+01 1.98616e-04 DD step 31408499 load imb.: force 16.5% Step Time Lambda 31408500 628170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25483e+03 1.22657e+04 3.52114e+01 6.10191e+01 -9.18784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47040e+04 -1.53430e+04 -1.26309e+05 3.14974e+04 -9.48112e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 -1.32192e+02 1.89632e-04 DD step 31408999 load imb.: force 19.6% Step Time Lambda 31409000 628180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29554e+03 1.20528e+04 1.70839e+01 5.76176e+01 -9.14354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41748e+04 -1.52234e+04 -1.25411e+05 3.09042e+04 -9.45063e+04 Temperature Pressure (bar) Constr. rmsd 2.95614e+02 6.80200e+01 1.87003e-04 DD step 31409499 load imb.: force 17.7% Step Time Lambda 31409500 628190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18310e+03 1.21607e+04 3.71717e+01 6.10560e+01 -9.17438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43080e+04 -1.51266e+04 -1.25736e+05 3.17826e+04 -9.39537e+04 Temperature Pressure (bar) Constr. rmsd 3.04016e+02 2.44231e+01 2.02673e-04 DD step 31409999 load imb.: force 15.2% Step Time Lambda 31410000 628200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07069e+03 1.21786e+04 1.87852e+01 6.46207e+01 -9.10126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44203e+04 -1.51121e+04 -1.25212e+05 3.16789e+04 -9.35334e+04 Temperature Pressure (bar) Constr. rmsd 3.03024e+02 -1.52440e+02 1.96138e-04 DD step 31410499 load imb.: force 17.7% Step Time Lambda 31410500 628210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07756e+03 1.20325e+04 2.17151e+01 6.01013e+01 -9.16720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50870e+04 -1.52523e+04 -1.26819e+05 3.11331e+04 -9.56863e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 3.45251e+00 2.02177e-04 DD step 31410999 load imb.: force 21.0% Step Time Lambda 31411000 628220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18273e+03 1.23860e+04 2.33512e+01 6.40941e+01 -9.14569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54229e+04 -1.52532e+04 -1.26477e+05 3.13518e+04 -9.51249e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 1.55077e+01 1.90829e-04 DD step 31411499 load imb.: force 19.3% Step Time Lambda 31411500 628230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13055e+03 1.24822e+04 2.93840e+01 5.87618e+01 -9.17950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48234e+04 -1.53380e+04 -1.26256e+05 3.11953e+04 -9.50603e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 -6.34896e+01 1.95747e-04 DD step 31411999 load imb.: force 17.6% Step Time Lambda 31412000 628240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08451e+03 1.22428e+04 2.17986e+01 7.89187e+01 -9.10276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44766e+04 -1.52893e+04 -1.25366e+05 3.13873e+04 -9.39783e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 2.36298e+01 2.01758e-04 DD step 31412499 load imb.: force 19.9% Step Time Lambda 31412500 628250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17083e+03 1.23359e+04 3.36530e+01 4.85667e+01 -9.17047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50681e+04 -1.53393e+04 -1.26523e+05 3.09121e+04 -9.56111e+04 Temperature Pressure (bar) Constr. rmsd 2.95689e+02 -2.89901e+01 2.07593e-04 DD step 31412999 load imb.: force 17.3% Step Time Lambda 31413000 628260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95201e+03 1.22622e+04 2.35677e+01 4.80679e+01 -9.16394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48925e+04 -1.52127e+04 -1.26459e+05 3.15438e+04 -9.49150e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 -2.58945e+01 1.91879e-04 DD step 31413499 load imb.: force 18.7% Step Time Lambda 31413500 628270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32852e+03 1.21303e+04 3.88594e+01 5.59278e+01 -9.14132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47024e+04 -1.53283e+04 -1.25890e+05 3.11595e+04 -9.47307e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 3.31995e+01 2.05585e-04 DD step 31413999 load imb.: force 22.6% Step Time Lambda 31414000 628280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90269e+03 1.20768e+04 3.86651e+01 5.25920e+01 -9.12962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47957e+04 -1.50884e+04 -1.26110e+05 3.16876e+04 -9.44220e+04 Temperature Pressure (bar) Constr. rmsd 3.03108e+02 -1.41869e+01 2.01288e-04 DD step 31414499 load imb.: force 19.3% Step Time Lambda 31414500 628290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92231e+03 1.22808e+04 1.87463e+01 5.23563e+01 -9.14016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44552e+04 -1.53448e+04 -1.25927e+05 3.12157e+04 -9.47116e+04 Temperature Pressure (bar) Constr. rmsd 2.98593e+02 -3.65526e+01 1.87994e-04 DD step 31414999 load imb.: force 19.8% Step Time Lambda 31415000 628300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09915e+03 1.24393e+04 4.10134e+01 5.52494e+01 -9.13190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49291e+04 -1.52932e+04 -1.25907e+05 3.17642e+04 -9.41423e+04 Temperature Pressure (bar) Constr. rmsd 3.03840e+02 -1.62329e+01 2.11127e-04 DD step 31415499 load imb.: force 17.7% Step Time Lambda 31415500 628310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32647e+03 1.21868e+04 2.87278e+01 6.79342e+01 -9.16800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47409e+04 -1.53122e+04 -1.26123e+05 3.06735e+04 -9.54496e+04 Temperature Pressure (bar) Constr. rmsd 2.93407e+02 7.99091e+01 1.92375e-04 DD step 31415999 load imb.: force 17.9% Step Time Lambda 31416000 628320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01267e+03 1.23815e+04 5.06364e+01 7.96896e+01 -9.14235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52672e+04 -1.52031e+04 -1.26369e+05 3.12020e+04 -9.51674e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 -4.61267e+01 1.95423e-04 DD step 31416499 load imb.: force 18.3% Step Time Lambda 31416500 628330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16210e+03 1.23056e+04 3.95428e+01 6.97730e+01 -9.12653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48343e+04 -1.53320e+04 -1.25855e+05 3.15774e+04 -9.42772e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 1.35954e+01 2.03356e-04 DD step 31416999 load imb.: force 19.3% Step Time Lambda 31417000 628340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01056e+03 1.20647e+04 2.93415e+01 7.29401e+01 -9.13481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45899e+04 -1.50365e+04 -1.25797e+05 3.13636e+04 -9.44334e+04 Temperature Pressure (bar) Constr. rmsd 3.00008e+02 2.21684e+01 2.03541e-04 DD step 31417499 load imb.: force 19.0% Step Time Lambda 31417500 628350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95138e+03 1.22576e+04 2.07786e+01 6.89852e+01 -9.11163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44115e+04 -1.51530e+04 -1.25382e+05 3.20866e+04 -9.32954e+04 Temperature Pressure (bar) Constr. rmsd 3.06924e+02 9.28013e+00 2.04396e-04 DD step 31417999 load imb.: force 21.3% Step Time Lambda 31418000 628360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11349e+03 1.25824e+04 1.73322e+01 6.54976e+01 -9.14188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47724e+04 -1.53579e+04 -1.25771e+05 3.11206e+04 -9.46499e+04 Temperature Pressure (bar) Constr. rmsd 2.97684e+02 -2.32036e+01 1.97800e-04 DD step 31418499 load imb.: force 17.9% Step Time Lambda 31418500 628370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16938e+03 1.20772e+04 2.64629e+01 8.13669e+01 -9.14757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47248e+04 -1.52317e+04 -1.26078e+05 3.11668e+04 -9.49110e+04 Temperature Pressure (bar) Constr. rmsd 2.98126e+02 1.03444e+02 2.01452e-04 DD step 31418999 load imb.: force 20.3% Step Time Lambda 31419000 628380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21515e+03 1.21755e+04 3.75981e+01 5.23631e+01 -9.11320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41832e+04 -1.51808e+04 -1.25015e+05 3.11886e+04 -9.38268e+04 Temperature Pressure (bar) Constr. rmsd 2.98334e+02 3.52532e+01 1.87466e-04 DD step 31419499 load imb.: force 19.0% Step Time Lambda 31419500 628390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14040e+03 1.24551e+04 3.08583e+01 5.66544e+01 -9.10056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51384e+04 -1.54207e+04 -1.25882e+05 3.17943e+04 -9.40873e+04 Temperature Pressure (bar) Constr. rmsd 3.04128e+02 8.86982e+00 2.00520e-04 DD step 31419999 load imb.: force 19.6% Step Time Lambda 31420000 628400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07447e+03 1.22124e+04 2.64794e+01 7.28615e+01 -9.09408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46510e+04 -1.51628e+04 -1.25368e+05 3.13320e+04 -9.40364e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 -1.70463e+01 2.01234e-04 DD step 31420499 load imb.: force 16.2% Step Time Lambda 31420500 628410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06125e+03 1.23819e+04 5.56353e+01 5.62073e+01 -9.13221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52689e+04 -1.53522e+04 -1.26388e+05 3.11872e+04 -9.52011e+04 Temperature Pressure (bar) Constr. rmsd 2.98321e+02 -2.03082e+01 1.90244e-04 DD step 31420999 load imb.: force 16.9% Step Time Lambda 31421000 628420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03056e+03 1.23994e+04 2.65139e+01 6.16662e+01 -9.10851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49777e+04 -1.52298e+04 -1.25774e+05 3.13014e+04 -9.44731e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 3.58708e+01 1.96223e-04 DD step 31421499 load imb.: force 18.1% Step Time Lambda 31421500 628430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17128e+03 1.22289e+04 1.61506e+01 6.57553e+01 -9.15233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47810e+04 -1.53183e+04 -1.26140e+05 3.15216e+04 -9.46188e+04 Temperature Pressure (bar) Constr. rmsd 3.01520e+02 7.54735e+01 1.96314e-04 DD step 31421999 load imb.: force 20.4% Step Time Lambda 31422000 628440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18042e+03 1.19678e+04 3.10811e+01 5.19137e+01 -9.10438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43680e+04 -1.52278e+04 -1.25408e+05 3.11135e+04 -9.42949e+04 Temperature Pressure (bar) Constr. rmsd 2.97616e+02 3.97028e+00 1.93222e-04 DD step 31422499 load imb.: force 20.3% Step Time Lambda 31422500 628450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17671e+03 1.21415e+04 3.57449e+01 4.85001e+01 -9.14559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49647e+04 -1.51721e+04 -1.26190e+05 3.15707e+04 -9.46196e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 1.22481e+01 1.89740e-04 DD step 31422999 load imb.: force 19.6% Step Time Lambda 31423000 628460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84364e+03 1.22453e+04 2.71331e+01 7.80798e+01 -9.09562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59750e+04 -1.52508e+04 -1.26988e+05 3.11643e+04 -9.58235e+04 Temperature Pressure (bar) Constr. rmsd 2.98102e+02 4.49792e+01 1.93872e-04 DD step 31423499 load imb.: force 19.6% Step Time Lambda 31423500 628470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09086e+03 1.20357e+04 2.74334e+01 5.60486e+01 -9.13007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43676e+04 -1.52556e+04 -1.25714e+05 3.14617e+04 -9.42522e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 -1.26248e+01 1.96294e-04 DD step 31423999 load imb.: force 19.2% Step Time Lambda 31424000 628480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98213e+03 1.22317e+04 2.70313e+01 5.75746e+01 -9.13148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48791e+04 -1.51044e+04 -1.26000e+05 3.16699e+04 -9.43300e+04 Temperature Pressure (bar) Constr. rmsd 3.02938e+02 -6.06034e+01 1.94271e-04 DD step 31424499 load imb.: force 19.6% Step Time Lambda 31424500 628490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06506e+03 1.23588e+04 2.05241e+01 6.25081e+01 -9.12003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49961e+04 -1.51515e+04 -1.25841e+05 3.15209e+04 -9.43201e+04 Temperature Pressure (bar) Constr. rmsd 3.01512e+02 -3.80683e-01 1.94485e-04 DD step 31424999 load imb.: force 19.8% Step Time Lambda 31425000 628500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08959e+03 1.21037e+04 4.11890e+01 5.13914e+01 -9.10827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52239e+04 -1.54018e+04 -1.26423e+05 3.19348e+04 -9.44878e+04 Temperature Pressure (bar) Constr. rmsd 3.05471e+02 7.29632e+01 2.01974e-04 DD step 31425499 load imb.: force 16.9% Step Time Lambda 31425500 628510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03212e+03 1.21823e+04 2.91810e+01 7.08124e+01 -9.18147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45049e+04 -1.51048e+04 -1.26110e+05 3.16698e+04 -9.44402e+04 Temperature Pressure (bar) Constr. rmsd 3.02937e+02 -1.79742e+01 1.97600e-04 DD step 31425999 load imb.: force 18.0% Step Time Lambda 31426000 628520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21107e+03 1.23402e+04 2.51840e+01 5.43225e+01 -9.15269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45673e+04 -1.53835e+04 -1.25847e+05 3.12036e+04 -9.46433e+04 Temperature Pressure (bar) Constr. rmsd 2.98478e+02 -9.22157e+01 2.00792e-04 DD step 31426499 load imb.: force 16.6% Step Time Lambda 31426500 628530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14949e+03 1.22223e+04 3.64147e+01 5.49341e+01 -9.11842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51865e+04 -1.53077e+04 -1.26215e+05 3.08539e+04 -9.53614e+04 Temperature Pressure (bar) Constr. rmsd 2.95133e+02 -1.05265e+01 1.92056e-04 DD step 31426999 load imb.: force 18.1% Step Time Lambda 31427000 628540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04241e+03 1.22538e+04 2.67380e+01 5.32954e+01 -9.09970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52543e+04 -1.52855e+04 -1.26160e+05 3.13359e+04 -9.48245e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 8.44414e+01 2.01719e-04 DD step 31427499 load imb.: force 20.2% Step Time Lambda 31427500 628550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03308e+03 1.24308e+04 3.62775e+01 6.80702e+01 -9.13850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49772e+04 -1.54440e+04 -1.26238e+05 3.18156e+04 -9.44224e+04 Temperature Pressure (bar) Constr. rmsd 3.04332e+02 -4.00494e+01 1.96020e-04 DD step 31427999 load imb.: force 18.7% Step Time Lambda 31428000 628560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05141e+03 1.22823e+04 4.11343e+01 6.36697e+01 -9.12720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42951e+04 -1.52926e+04 -1.25421e+05 3.07227e+04 -9.46985e+04 Temperature Pressure (bar) Constr. rmsd 2.93877e+02 -2.75150e+01 1.82304e-04 DD step 31428499 load imb.: force 18.4% Step Time Lambda 31428500 628570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41609e+03 1.25021e+04 3.29383e+01 5.53163e+01 -9.11141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52457e+04 -1.54398e+04 -1.25793e+05 3.22430e+04 -9.35502e+04 Temperature Pressure (bar) Constr. rmsd 3.08420e+02 7.32971e+00 2.07047e-04 DD step 31428999 load imb.: force 19.8% Step Time Lambda 31429000 628580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08831e+03 1.23152e+04 3.46439e+01 6.07233e+01 -9.15707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51835e+04 -1.54105e+04 -1.26666e+05 3.12945e+04 -9.53714e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 3.66394e+01 1.89609e-04 DD step 31429499 load imb.: force 21.0% Step Time Lambda 31429500 628590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98746e+03 1.20891e+04 4.03357e+01 9.44372e+01 -9.08767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54602e+04 -1.51902e+04 -1.26316e+05 3.15022e+04 -9.48135e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 -3.32784e+01 1.97631e-04 DD step 31429999 load imb.: force 21.5% Step Time Lambda 31430000 628600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11141e+03 1.22952e+04 4.17611e+01 5.10382e+01 -9.17482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48226e+04 -1.52821e+04 -1.26353e+05 3.10789e+04 -9.52746e+04 Temperature Pressure (bar) Constr. rmsd 2.97284e+02 -7.78411e+01 1.97012e-04 DD step 31430499 load imb.: force 19.2% Step Time Lambda 31430500 628610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17718e+03 1.22722e+04 1.94110e+01 6.82928e+01 -9.09595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55865e+04 -1.53844e+04 -1.26393e+05 3.15107e+04 -9.48827e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 4.17247e+01 1.99766e-04 DD step 31430999 load imb.: force 20.9% Step Time Lambda 31431000 628620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14966e+03 1.23006e+04 3.30044e+01 9.12046e+01 -9.10928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48602e+04 -1.52928e+04 -1.25671e+05 3.12223e+04 -9.44490e+04 Temperature Pressure (bar) Constr. rmsd 2.98657e+02 3.81910e+01 1.93052e-04 DD step 31431499 load imb.: force 19.1% Step Time Lambda 31431500 628630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14205e+03 1.23190e+04 4.86394e+01 6.13505e+01 -9.13708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47272e+04 -1.53269e+04 -1.25854e+05 3.14948e+04 -9.43590e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 2.70431e+01 1.94952e-04 DD step 31431999 load imb.: force 18.6% Step Time Lambda 31432000 628640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07115e+03 1.22811e+04 4.46313e+01 6.22038e+01 -9.13878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45743e+04 -1.53042e+04 -1.25807e+05 3.15501e+04 -9.42571e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 -3.07942e+01 1.85807e-04 DD step 31432499 load imb.: force 20.2% Step Time Lambda 31432500 628650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96352e+03 1.23334e+04 2.80458e+01 6.97998e+01 -9.12131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51801e+04 -1.52575e+04 -1.26256e+05 3.11969e+04 -9.50590e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 -4.90767e+01 1.94299e-04 DD step 31432999 load imb.: force 24.3% Step Time Lambda 31433000 628660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19868e+03 1.23730e+04 3.99603e+01 4.43001e+01 -9.14513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50168e+04 -1.53643e+04 -1.26176e+05 3.16317e+04 -9.45448e+04 Temperature Pressure (bar) Constr. rmsd 3.02573e+02 -3.67082e+01 2.02130e-04 DD step 31433499 load imb.: force 18.7% Step Time Lambda 31433500 628670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04466e+03 1.20701e+04 3.40461e+01 5.90659e+01 -9.09388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47498e+04 -1.50920e+04 -1.25573e+05 3.10170e+04 -9.45557e+04 Temperature Pressure (bar) Constr. rmsd 2.96693e+02 -2.67763e+01 1.96768e-04 DD step 31433999 load imb.: force 20.8% Step Time Lambda 31434000 628680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12630e+03 1.24687e+04 3.85966e+01 4.53341e+01 -9.20256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54857e+04 -1.54484e+04 -1.27281e+05 3.11442e+04 -9.61366e+04 Temperature Pressure (bar) Constr. rmsd 2.97909e+02 4.05001e+01 1.94241e-04 DD step 31434499 load imb.: force 19.9% Step Time Lambda 31434500 628690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17916e+03 1.23559e+04 2.87705e+01 6.03945e+01 -9.07329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52513e+04 -1.54605e+04 -1.25821e+05 3.15753e+04 -9.42453e+04 Temperature Pressure (bar) Constr. rmsd 3.02033e+02 -2.00934e+01 2.00338e-04 DD step 31434999 load imb.: force 18.3% Step Time Lambda 31435000 628700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07261e+03 1.22492e+04 2.55504e+01 7.39663e+01 -9.12256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45585e+04 -1.54412e+04 -1.25804e+05 3.10749e+04 -9.47291e+04 Temperature Pressure (bar) Constr. rmsd 2.97247e+02 -1.23908e+01 1.87421e-04 DD step 31435499 load imb.: force 20.3% Step Time Lambda 31435500 628710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02627e+03 1.22487e+04 2.91085e+01 6.17962e+01 -9.08689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50194e+04 -1.51969e+04 -1.25719e+05 3.13771e+04 -9.43423e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 -6.21634e+01 1.93922e-04 DD step 31435999 load imb.: force 17.3% Step Time Lambda 31436000 628720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12974e+03 1.21342e+04 2.23435e+01 6.18438e+01 -9.08568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48138e+04 -1.52309e+04 -1.25553e+05 3.15462e+04 -9.40072e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 -1.33154e+01 2.01042e-04 DD step 31436499 load imb.: force 19.9% Step Time Lambda 31436500 628730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11748e+03 1.22476e+04 2.81571e+01 6.59067e+01 -9.19129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.52915e+04 -1.26370e+05 3.12519e+04 -9.51177e+04 Temperature Pressure (bar) Constr. rmsd 2.98939e+02 6.67226e+01 1.91615e-04 DD step 31436999 load imb.: force 19.4% Step Time Lambda 31437000 628740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13142e+03 1.21207e+04 3.87031e+01 5.07863e+01 -9.12740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46098e+04 -1.51716e+04 -1.25714e+05 3.13504e+04 -9.43634e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 2.04254e+01 1.96315e-04 DD step 31437499 load imb.: force 19.6% Step Time Lambda 31437500 628750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16376e+03 1.22499e+04 3.56798e+01 4.32003e+01 -9.11812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46196e+04 -1.52933e+04 -1.25602e+05 3.14570e+04 -9.41446e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 2.74412e+01 2.00397e-04 DD step 31437999 load imb.: force 18.8% Step Time Lambda 31438000 628760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06176e+03 1.21858e+04 4.44869e+01 8.10145e+01 -9.08241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45149e+04 -1.51973e+04 -1.25163e+05 3.13071e+04 -9.38561e+04 Temperature Pressure (bar) Constr. rmsd 2.99468e+02 -3.08944e+01 1.90929e-04 DD step 31438499 load imb.: force 20.6% Step Time Lambda 31438500 628770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07054e+03 1.24007e+04 2.92193e+01 6.81123e+01 -9.06360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55996e+04 -1.54052e+04 -1.26072e+05 3.16388e+04 -9.44334e+04 Temperature Pressure (bar) Constr. rmsd 3.02640e+02 -2.99649e+01 2.01481e-04 DD step 31438999 load imb.: force 18.8% Step Time Lambda 31439000 628780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03456e+03 1.21809e+04 2.88274e+01 5.79793e+01 -9.16083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41767e+04 -1.52535e+04 -1.25736e+05 3.15992e+04 -9.41371e+04 Temperature Pressure (bar) Constr. rmsd 3.02262e+02 -2.79162e+01 1.95752e-04 DD step 31439499 load imb.: force 17.4% Step Time Lambda 31439500 628790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96404e+03 1.20266e+04 2.18173e+01 6.34011e+01 -9.12669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43569e+04 -1.50953e+04 -1.25643e+05 3.15715e+04 -9.40718e+04 Temperature Pressure (bar) Constr. rmsd 3.01996e+02 1.62606e+01 1.96636e-04 DD step 31439999 load imb.: force 20.2% Step Time Lambda 31440000 628800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26222e+03 1.21525e+04 2.15499e+01 6.62577e+01 -9.09893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48333e+04 -1.54173e+04 -1.25737e+05 3.12352e+04 -9.45021e+04 Temperature Pressure (bar) Constr. rmsd 2.98780e+02 5.42180e+01 2.04210e-04 DD step 31440499 load imb.: force 18.5% Step Time Lambda 31440500 628810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13226e+03 1.21082e+04 3.48709e+01 7.26151e+01 -9.13502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44357e+04 -1.52506e+04 -1.25688e+05 3.11361e+04 -9.45523e+04 Temperature Pressure (bar) Constr. rmsd 2.97832e+02 -7.81492e+01 1.96785e-04 DD step 31440999 load imb.: force 19.3% Step Time Lambda 31441000 628820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25477e+03 1.22782e+04 1.70298e+01 1.00962e+02 -9.14123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49110e+04 -1.54404e+04 -1.26113e+05 3.18838e+04 -9.42290e+04 Temperature Pressure (bar) Constr. rmsd 3.04984e+02 -2.30082e+01 1.89785e-04 DD step 31441499 load imb.: force 20.1% Step Time Lambda 31441500 628830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14928e+03 1.22611e+04 2.95744e+01 7.75445e+01 -9.11001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50080e+04 -1.53081e+04 -1.25899e+05 3.16918e+04 -9.42068e+04 Temperature Pressure (bar) Constr. rmsd 3.03148e+02 5.48374e+01 2.04523e-04 DD step 31441999 load imb.: force 18.6% Step Time Lambda 31442000 628840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03686e+03 1.23692e+04 2.78691e+01 9.23572e+01 -9.12190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50188e+04 -1.53232e+04 -1.26035e+05 3.11434e+04 -9.48914e+04 Temperature Pressure (bar) Constr. rmsd 2.97902e+02 -1.34412e+01 1.89554e-04 DD step 31442499 load imb.: force 19.1% Step Time Lambda 31442500 628850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24279e+03 1.22487e+04 2.58404e+01 6.12994e+01 -9.10492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45488e+04 -1.53585e+04 -1.25378e+05 3.15567e+04 -9.38211e+04 Temperature Pressure (bar) Constr. rmsd 3.01855e+02 6.44459e+01 2.07007e-04 DD step 31442999 load imb.: force 18.9% Step Time Lambda 31443000 628860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88074e+03 1.22830e+04 2.98082e+01 5.22758e+01 -9.10416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55627e+04 -1.52254e+04 -1.26584e+05 3.17771e+04 -9.48068e+04 Temperature Pressure (bar) Constr. rmsd 3.03963e+02 6.41152e+01 2.10024e-04 DD step 31443499 load imb.: force 18.6% Step Time Lambda 31443500 628870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05047e+03 1.22391e+04 2.46702e+01 4.49429e+01 -9.05395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46871e+04 -1.53438e+04 -1.25211e+05 3.15657e+04 -9.36456e+04 Temperature Pressure (bar) Constr. rmsd 3.01941e+02 -4.27987e+01 1.94953e-04 DD step 31443999 load imb.: force 21.7% Step Time Lambda 31444000 628880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13628e+03 1.23241e+04 3.44235e+01 6.04290e+01 -9.12218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53979e+04 -1.54541e+04 -1.26519e+05 3.12203e+04 -9.52984e+04 Temperature Pressure (bar) Constr. rmsd 2.98637e+02 1.46141e+01 1.93241e-04 DD step 31444499 load imb.: force 22.8% Step Time Lambda 31444500 628890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08690e+03 1.22584e+04 4.19522e+01 5.37102e+01 -9.07005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52300e+04 -1.52757e+04 -1.25765e+05 3.14871e+04 -9.42782e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 2.42632e+01 1.92083e-04 DD step 31444999 load imb.: force 22.3% Step Time Lambda 31445000 628900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16201e+03 1.23672e+04 2.61512e+01 5.17946e+01 -9.09628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49222e+04 -1.54848e+04 -1.25763e+05 3.10344e+04 -9.47283e+04 Temperature Pressure (bar) Constr. rmsd 2.96859e+02 4.23090e+01 1.97012e-04 DD step 31445499 load imb.: force 20.6% Step Time Lambda 31445500 628910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13657e+03 1.20967e+04 2.58557e+01 5.33496e+01 -9.10728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48085e+04 -1.53996e+04 -1.25968e+05 3.10954e+04 -9.48730e+04 Temperature Pressure (bar) Constr. rmsd 2.97443e+02 -4.68727e+01 2.03531e-04 DD step 31445999 load imb.: force 19.8% Step Time Lambda 31446000 628920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29303e+03 1.23419e+04 2.03467e+01 5.00017e+01 -9.09139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52165e+04 -1.53551e+04 -1.25780e+05 3.14300e+04 -9.43503e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 1.58359e+01 2.01589e-04 DD step 31446499 load imb.: force 19.9% Step Time Lambda 31446500 628930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07365e+03 1.24314e+04 2.93660e+01 5.48626e+01 -9.10655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44683e+04 -1.51909e+04 -1.25135e+05 3.15865e+04 -9.35490e+04 Temperature Pressure (bar) Constr. rmsd 3.02140e+02 -1.21470e+01 1.88393e-04 DD step 31446999 load imb.: force 19.9% Step Time Lambda 31447000 628940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07355e+03 1.21549e+04 3.07355e+01 6.22743e+01 -9.08021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45782e+04 -1.51692e+04 -1.25228e+05 3.15578e+04 -9.36701e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 3.19658e+00 1.84787e-04 DD step 31447499 load imb.: force 18.5% Step Time Lambda 31447500 628950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06930e+03 1.23033e+04 4.07901e+01 7.04408e+01 -9.09670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46741e+04 -1.52574e+04 -1.25415e+05 3.14970e+04 -9.39176e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 -2.24752e+01 2.05067e-04 DD step 31447999 load imb.: force 17.9% Step Time Lambda 31448000 628960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09140e+03 1.22220e+04 4.59617e+01 6.54231e+01 -9.13732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49580e+04 -1.52751e+04 -1.26182e+05 3.15399e+04 -9.46416e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 -1.49733e+01 2.02301e-04 DD step 31448499 load imb.: force 24.0% Step Time Lambda 31448500 628970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16983e+03 1.22608e+04 3.18777e+01 5.63014e+01 -9.12119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47686e+04 -1.51363e+04 -1.25598e+05 3.15937e+04 -9.40043e+04 Temperature Pressure (bar) Constr. rmsd 3.02209e+02 -2.57782e+01 1.90340e-04 DD step 31448999 load imb.: force 20.8% Step Time Lambda 31449000 628980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07790e+03 1.21073e+04 3.60098e+01 1.00080e+02 -9.14310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49670e+04 -1.52504e+04 -1.26327e+05 3.13758e+04 -9.49514e+04 Temperature Pressure (bar) Constr. rmsd 3.00124e+02 8.05377e+01 1.84899e-04 DD step 31449499 load imb.: force 20.4% Step Time Lambda 31449500 628990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98243e+03 1.23710e+04 3.59808e+01 5.74849e+01 -9.11175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45471e+04 -1.52739e+04 -1.25492e+05 3.10652e+04 -9.44264e+04 Temperature Pressure (bar) Constr. rmsd 2.97154e+02 -8.75267e+01 1.88505e-04 DD step 31449999 load imb.: force 19.4% Step Time Lambda 31450000 629000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12311e+03 1.26062e+04 3.68224e+01 5.65884e+01 -9.12057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47214e+04 -1.54663e+04 -1.25571e+05 3.15072e+04 -9.40635e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 -1.07179e+02 2.01203e-04 DD step 31450499 load imb.: force 20.9% Step Time Lambda 31450500 629010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15005e+03 1.21932e+04 2.22647e+01 5.32642e+01 -9.06938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48642e+04 -1.52052e+04 -1.25344e+05 3.12419e+04 -9.41026e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 -4.66716e+01 2.00924e-04 DD step 31450999 load imb.: force 18.7% Step Time Lambda 31451000 629020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01400e+03 1.23659e+04 4.27016e+01 5.89054e+01 -9.10824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51075e+04 -1.53017e+04 -1.26010e+05 3.16277e+04 -9.43824e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 -3.76940e+00 2.15708e-04 DD step 31451499 load imb.: force 18.9% Step Time Lambda 31451500 629030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17602e+03 1.22360e+04 2.92548e+01 4.52066e+01 -9.12304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44895e+04 -1.51355e+04 -1.25369e+05 3.11388e+04 -9.42302e+04 Temperature Pressure (bar) Constr. rmsd 2.97858e+02 -3.13317e+01 1.95363e-04 DD step 31451999 load imb.: force 17.8% Step Time Lambda 31452000 629040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20038e+03 1.24913e+04 4.35881e+01 5.95860e+01 -9.14285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51609e+04 -1.56102e+04 -1.26405e+05 3.11349e+04 -9.52700e+04 Temperature Pressure (bar) Constr. rmsd 2.97820e+02 -3.31791e+01 2.05265e-04 DD step 31452499 load imb.: force 17.5% Step Time Lambda 31452500 629050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13168e+03 1.22670e+04 3.72389e+01 5.18366e+01 -9.07638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50488e+04 -1.52572e+04 -1.25582e+05 3.16500e+04 -9.39320e+04 Temperature Pressure (bar) Constr. rmsd 3.02748e+02 9.02789e+01 2.04074e-04 DD step 31452999 load imb.: force 20.2% Step Time Lambda 31453000 629060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08870e+03 1.21701e+04 3.67762e+01 8.45813e+01 -9.16012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49879e+04 -1.51545e+04 -1.26364e+05 3.14976e+04 -9.48660e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 1.03286e+02 1.93115e-04 DD step 31453499 load imb.: force 18.9% Step Time Lambda 31453500 629070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16997e+03 1.21268e+04 3.59043e+01 5.49096e+01 -9.12732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44520e+04 -1.52423e+04 -1.25580e+05 3.17027e+04 -9.38772e+04 Temperature Pressure (bar) Constr. rmsd 3.03251e+02 -7.05849e+00 2.05942e-04 DD step 31453999 load imb.: force 19.2% Step Time Lambda 31454000 629080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06905e+03 1.24285e+04 4.92671e+01 6.50352e+01 -9.17552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50967e+04 -1.53297e+04 -1.26570e+05 3.10268e+04 -9.55430e+04 Temperature Pressure (bar) Constr. rmsd 2.96787e+02 2.91514e+01 1.90369e-04 DD step 31454499 load imb.: force 16.8% Step Time Lambda 31454500 629090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98168e+03 1.21472e+04 2.83953e+01 6.79386e+01 -9.13698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47048e+04 -1.51354e+04 -1.25985e+05 3.08032e+04 -9.51815e+04 Temperature Pressure (bar) Constr. rmsd 2.94648e+02 1.43135e+01 1.95493e-04 DD step 31454999 load imb.: force 20.5% Step Time Lambda 31455000 629100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07319e+03 1.20282e+04 4.58209e+01 8.58334e+01 -9.11050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40046e+04 -1.52919e+04 -1.25169e+05 3.12880e+04 -9.38806e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 -4.41407e+01 2.05210e-04 DD step 31455499 load imb.: force 18.6% Step Time Lambda 31455500 629110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92358e+03 1.22097e+04 4.35144e+01 7.02632e+01 -9.05990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49269e+04 -1.51248e+04 -1.25404e+05 3.14599e+04 -9.39437e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 -1.65406e+01 2.07565e-04 DD step 31455999 load imb.: force 18.1% Step Time Lambda 31456000 629120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02685e+03 1.22335e+04 2.57522e+01 5.67527e+01 -9.12934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44985e+04 -1.50822e+04 -1.25531e+05 3.15592e+04 -9.39720e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 6.17382e+01 2.03041e-04 DD step 31456499 load imb.: force 19.9% Step Time Lambda 31456500 629130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11903e+03 1.22926e+04 3.64275e+01 7.22051e+01 -9.17578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48480e+04 -1.53339e+04 -1.26419e+05 3.13251e+04 -9.50942e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 -5.37484e+00 1.97773e-04 DD step 31456999 load imb.: force 17.1% Step Time Lambda 31457000 629140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19359e+03 1.20704e+04 2.42110e+01 7.11639e+01 -9.08700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45242e+04 -1.51726e+04 -1.25207e+05 3.11643e+04 -9.40430e+04 Temperature Pressure (bar) Constr. rmsd 2.98102e+02 -1.64500e+01 1.98767e-04 DD step 31457499 load imb.: force 17.7% Step Time Lambda 31457500 629150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01604e+03 1.23602e+04 2.97347e+01 8.83742e+01 -9.11063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53509e+04 -1.51985e+04 -1.26162e+05 3.23830e+04 -9.37785e+04 Temperature Pressure (bar) Constr. rmsd 3.09759e+02 2.52853e+01 2.04217e-04 DD step 31457999 load imb.: force 18.5% Step Time Lambda 31458000 629160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06155e+03 1.21023e+04 2.17309e+01 5.71419e+01 -9.08685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47398e+04 -1.51726e+04 -1.25538e+05 3.16747e+04 -9.38635e+04 Temperature Pressure (bar) Constr. rmsd 3.02984e+02 5.13479e+01 1.98234e-04 DD step 31458499 load imb.: force 20.7% Step Time Lambda 31458500 629170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13009e+03 1.23662e+04 4.49847e+01 5.35675e+01 -9.06566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55089e+04 -1.54984e+04 -1.26069e+05 3.13703e+04 -9.46988e+04 Temperature Pressure (bar) Constr. rmsd 3.00072e+02 -4.34877e+00 1.90186e-04 DD step 31458999 load imb.: force 22.3% Step Time Lambda 31459000 629180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10514e+03 1.23363e+04 2.58615e+01 5.50371e+01 -9.13818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50352e+04 -1.53397e+04 -1.26234e+05 3.16823e+04 -9.45520e+04 Temperature Pressure (bar) Constr. rmsd 3.03057e+02 -5.35291e+01 2.02323e-04 DD step 31459499 load imb.: force 20.4% Step Time Lambda 31459500 629190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22866e+03 1.20878e+04 3.95169e+01 8.28605e+01 -9.20530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39779e+04 -1.52092e+04 -1.25801e+05 3.14352e+04 -9.43661e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 6.08503e+01 1.89052e-04 DD step 31459999 load imb.: force 20.3% Step Time Lambda 31460000 629200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02168e+03 1.22297e+04 2.64141e+01 6.50132e+01 -9.11779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48138e+04 -1.51488e+04 -1.25798e+05 3.14893e+04 -9.43085e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 -8.10762e+01 1.96045e-04 DD step 31460499 load imb.: force 19.0% Step Time Lambda 31460500 629210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93706e+03 1.22834e+04 2.45227e+01 6.82449e+01 -9.09544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55496e+04 -1.53608e+04 -1.26552e+05 3.11252e+04 -9.54264e+04 Temperature Pressure (bar) Constr. rmsd 2.97728e+02 9.04260e+01 1.89624e-04 DD step 31460999 load imb.: force 23.7% Step Time Lambda 31461000 629220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99181e+03 1.21097e+04 1.96231e+01 6.87614e+01 -9.11726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44076e+04 -1.50862e+04 -1.25476e+05 3.12813e+04 -9.41951e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 3.61698e+01 2.02666e-04 DD step 31461499 load imb.: force 20.4% Step Time Lambda 31461500 629230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04494e+03 1.20605e+04 2.39743e+01 5.74951e+01 -9.13158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47820e+04 -1.52831e+04 -1.26194e+05 3.14938e+04 -9.47002e+04 Temperature Pressure (bar) Constr. rmsd 3.01254e+02 1.14102e+02 1.97021e-04 DD step 31461999 load imb.: force 19.6% Step Time Lambda 31462000 629240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94778e+03 1.23009e+04 4.07283e+01 9.48214e+01 -9.13072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50371e+04 -1.52779e+04 -1.26238e+05 3.11833e+04 -9.50546e+04 Temperature Pressure (bar) Constr. rmsd 2.98284e+02 -9.30019e+01 1.97824e-04 DD step 31462499 load imb.: force 19.9% Step Time Lambda 31462500 629250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08916e+03 1.20189e+04 4.07044e+01 7.46378e+01 -9.13675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43716e+04 -1.51431e+04 -1.25659e+05 3.08638e+04 -9.47950e+04 Temperature Pressure (bar) Constr. rmsd 2.95227e+02 -7.76890e+01 1.92512e-04 DD step 31462999 load imb.: force 18.0% Step Time Lambda 31463000 629260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23421e+03 1.22975e+04 3.06765e+01 3.86650e+01 -9.14087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48161e+04 -1.53350e+04 -1.25959e+05 3.13329e+04 -9.46259e+04 Temperature Pressure (bar) Constr. rmsd 2.99715e+02 2.41891e+01 1.96152e-04 DD step 31463499 load imb.: force 19.7% Step Time Lambda 31463500 629270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23602e+03 1.22873e+04 3.32383e+01 6.40587e+01 -9.17082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44018e+04 -1.52428e+04 -1.25732e+05 3.16981e+04 -9.40339e+04 Temperature Pressure (bar) Constr. rmsd 3.03208e+02 -4.94930e+01 1.91356e-04 DD step 31463999 load imb.: force 18.5% Step Time Lambda 31464000 629280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11375e+03 1.23743e+04 3.38608e+01 8.96912e+01 -9.12719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43118e+04 -1.53909e+04 -1.25363e+05 3.12975e+04 -9.40655e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 -4.95904e+01 2.04286e-04 DD step 31464499 load imb.: force 20.5% Step Time Lambda 31464500 629290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13184e+03 1.22580e+04 2.50199e+01 4.21938e+01 -9.08176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52917e+04 -1.51964e+04 -1.25849e+05 3.11601e+04 -9.46885e+04 Temperature Pressure (bar) Constr. rmsd 2.98061e+02 -3.27318e+01 2.00769e-04 DD step 31464999 load imb.: force 20.7% Step Time Lambda 31465000 629300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00296e+03 1.22723e+04 4.49525e+01 6.73055e+01 -9.12638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45211e+04 -1.52305e+04 -1.25628e+05 3.10760e+04 -9.45518e+04 Temperature Pressure (bar) Constr. rmsd 2.97257e+02 7.30301e+01 1.83052e-04 DD step 31465499 load imb.: force 21.1% Step Time Lambda 31465500 629310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84891e+03 1.21033e+04 4.09301e+01 1.14815e+02 -9.10815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48440e+04 -1.51924e+04 -1.26010e+05 3.12611e+04 -9.47489e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -3.85392e+01 1.89793e-04 DD step 31465999 load imb.: force 18.8% Step Time Lambda 31466000 629320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11505e+03 1.23469e+04 2.99464e+01 7.56492e+01 -9.12549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49092e+04 -1.53435e+04 -1.25940e+05 3.16424e+04 -9.42977e+04 Temperature Pressure (bar) Constr. rmsd 3.02675e+02 1.01624e+01 2.06629e-04 DD step 31466499 load imb.: force 18.8% Step Time Lambda 31466500 629330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98400e+03 1.22485e+04 4.01922e+01 5.26277e+01 -9.10864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45443e+04 -1.52001e+04 -1.25505e+05 3.12019e+04 -9.43036e+04 Temperature Pressure (bar) Constr. rmsd 2.98461e+02 2.57116e+01 2.10402e-04 DD step 31466999 load imb.: force 18.9% Step Time Lambda 31467000 629340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99852e+03 1.23379e+04 2.81733e+01 5.03710e+01 -9.08793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52844e+04 -1.52430e+04 -1.25992e+05 3.17824e+04 -9.42094e+04 Temperature Pressure (bar) Constr. rmsd 3.04014e+02 5.12262e+01 2.00809e-04 DD step 31467499 load imb.: force 19.7% Step Time Lambda 31467500 629350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93774e+03 1.21200e+04 2.02440e+01 6.87363e+01 -9.13098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49069e+04 -1.53009e+04 -1.26371e+05 3.09811e+04 -9.53897e+04 Temperature Pressure (bar) Constr. rmsd 2.96350e+02 6.54180e+01 1.89506e-04 DD step 31467999 load imb.: force 19.9% Step Time Lambda 31468000 629360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11218e+03 1.20432e+04 4.87182e+01 4.82880e+01 -9.13267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50028e+04 -1.51920e+04 -1.26269e+05 3.10550e+04 -9.52141e+04 Temperature Pressure (bar) Constr. rmsd 2.97056e+02 4.73155e+01 1.94794e-04 DD step 31468499 load imb.: force 22.4% Step Time Lambda 31468500 629370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02520e+03 1.21052e+04 4.82942e+01 8.97855e+01 -9.12563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44066e+04 -1.52003e+04 -1.25595e+05 3.18120e+04 -9.37827e+04 Temperature Pressure (bar) Constr. rmsd 3.04298e+02 4.67180e+01 1.92209e-04 DD step 31468999 load imb.: force 21.4% Step Time Lambda 31469000 629380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85373e+03 1.22610e+04 3.95573e+01 6.27166e+01 -9.08876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48771e+04 -1.51415e+04 -1.25689e+05 3.20608e+04 -9.36284e+04 Temperature Pressure (bar) Constr. rmsd 3.06677e+02 -1.70577e+01 2.00526e-04 DD step 31469499 load imb.: force 20.5% Step Time Lambda 31469500 629390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03128e+03 1.21780e+04 2.74924e+01 6.04208e+01 -9.11381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48937e+04 -1.52049e+04 -1.25940e+05 3.15028e+04 -9.44368e+04 Temperature Pressure (bar) Constr. rmsd 3.01339e+02 3.31999e+01 2.06590e-04 DD step 31469999 load imb.: force 17.6% Step Time Lambda 31470000 629400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06529e+03 1.25608e+04 2.49117e+01 6.26918e+01 -9.11393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55288e+04 -1.53443e+04 -1.26299e+05 3.14754e+04 -9.48233e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 6.84747e+01 2.07739e-04 DD step 31470499 load imb.: force 22.2% Step Time Lambda 31470500 629410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08735e+03 1.23466e+04 2.01953e+01 6.26319e+01 -9.10769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50564e+04 -1.53558e+04 -1.25972e+05 3.14412e+04 -9.45312e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 2.29114e+01 2.02380e-04 DD step 31470999 load imb.: force 19.8% Step Time Lambda 31471000 629420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03700e+03 1.23748e+04 2.68589e+01 4.71709e+01 -9.11204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42947e+04 -1.52291e+04 -1.25158e+05 3.10070e+04 -9.41513e+04 Temperature Pressure (bar) Constr. rmsd 2.96597e+02 5.46985e+00 1.87463e-04 DD step 31471499 load imb.: force 16.6% Step Time Lambda 31471500 629430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08173e+03 1.22553e+04 3.47980e+01 6.21494e+01 -9.15293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53291e+04 -1.53621e+04 -1.26786e+05 3.15621e+04 -9.52244e+04 Temperature Pressure (bar) Constr. rmsd 3.01907e+02 1.22614e+02 1.99413e-04 DD step 31471999 load imb.: force 18.9% Step Time Lambda 31472000 629440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09416e+03 1.23627e+04 2.62813e+01 7.48023e+01 -9.11818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49632e+04 -1.53575e+04 -1.25945e+05 3.18295e+04 -9.41151e+04 Temperature Pressure (bar) Constr. rmsd 3.04465e+02 1.45245e+01 2.00061e-04 DD step 31472499 load imb.: force 20.7% Step Time Lambda 31472500 629450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21598e+03 1.21552e+04 3.05290e+01 5.51095e+01 -9.12424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52525e+04 -1.53187e+04 -1.26357e+05 3.12686e+04 -9.50882e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 -7.86015e+01 2.01997e-04 DD step 31472999 load imb.: force 19.4% Step Time Lambda 31473000 629460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88572e+03 1.23322e+04 4.56279e+01 8.44753e+01 -9.08165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47633e+04 -1.51655e+04 -1.25397e+05 3.15033e+04 -9.38940e+04 Temperature Pressure (bar) Constr. rmsd 3.01345e+02 8.31199e+00 1.87237e-04 DD step 31473499 load imb.: force 19.5% Step Time Lambda 31473500 629470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04193e+03 1.23323e+04 3.59596e+01 5.48821e+01 -9.07946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52644e+04 -1.53957e+04 -1.25990e+05 3.11439e+04 -9.48458e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 -2.16180e+01 1.95315e-04 DD step 31473999 load imb.: force 19.2% Step Time Lambda 31474000 629480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25982e+03 1.23796e+04 5.04206e+01 6.99651e+01 -9.13707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43980e+04 -1.53419e+04 -1.25351e+05 3.12144e+04 -9.41366e+04 Temperature Pressure (bar) Constr. rmsd 2.98581e+02 -3.40734e+01 1.99062e-04 DD step 31474499 load imb.: force 22.4% Step Time Lambda 31474500 629490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83790e+03 1.23292e+04 3.25039e+01 6.06661e+01 -9.16937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41798e+04 -1.51225e+04 -1.25736e+05 3.14639e+04 -9.42718e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 -1.10503e+02 1.88854e-04 DD step 31474999 load imb.: force 18.0% Step Time Lambda 31475000 629500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00412e+03 1.21436e+04 5.76337e+01 5.51872e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45197e+04 -1.51819e+04 -1.25777e+05 3.11863e+04 -9.45909e+04 Temperature Pressure (bar) Constr. rmsd 2.98312e+02 -2.30935e+01 1.97531e-04 DD step 31475499 load imb.: force 20.8% Step Time Lambda 31475500 629510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19056e+03 1.20531e+04 5.36316e+01 7.57058e+01 -9.10690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49104e+04 -1.52097e+04 -1.25816e+05 3.12202e+04 -9.45960e+04 Temperature Pressure (bar) Constr. rmsd 2.98636e+02 -3.00356e+01 1.90619e-04 DD step 31475999 load imb.: force 19.5% Step Time Lambda 31476000 629520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08136e+03 1.22416e+04 4.14623e+01 5.90986e+01 -9.12930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47792e+04 -1.50707e+04 -1.25720e+05 3.16299e+04 -9.40896e+04 Temperature Pressure (bar) Constr. rmsd 3.02555e+02 6.35740e+01 1.96300e-04 DD step 31476499 load imb.: force 23.0% Step Time Lambda 31476500 629530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15410e+03 1.24163e+04 2.90354e+01 6.61123e+01 -9.13563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57992e+04 -1.53362e+04 -1.26826e+05 3.16732e+04 -9.51530e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 -1.91497e+01 2.06563e-04 DD step 31476999 load imb.: force 21.0% Step Time Lambda 31477000 629540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17001e+03 1.23573e+04 3.10813e+01 5.69348e+01 -9.05701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54101e+04 -1.54464e+04 -1.25811e+05 3.13647e+04 -9.44466e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 4.66755e+01 1.93388e-04 DD step 31477499 load imb.: force 20.1% Step Time Lambda 31477500 629550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06993e+03 1.22384e+04 3.09136e+01 4.77572e+01 -9.10287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49588e+04 -1.52289e+04 -1.25829e+05 3.16339e+04 -9.41955e+04 Temperature Pressure (bar) Constr. rmsd 3.02593e+02 -4.62781e+01 2.10661e-04 DD step 31477999 load imb.: force 21.0% Step Time Lambda 31478000 629560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97003e+03 1.21955e+04 2.82167e+01 6.28438e+01 -9.09818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42609e+04 -1.52950e+04 -1.25281e+05 3.16906e+04 -9.35905e+04 Temperature Pressure (bar) Constr. rmsd 3.03136e+02 5.42298e+01 2.08239e-04 DD step 31478499 load imb.: force 21.2% Step Time Lambda 31478500 629570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14277e+03 1.24098e+04 3.49010e+01 5.95314e+01 -9.10470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49679e+04 -1.53491e+04 -1.25717e+05 3.15917e+04 -9.41253e+04 Temperature Pressure (bar) Constr. rmsd 3.02190e+02 6.72667e+01 1.99468e-04 DD step 31478999 load imb.: force 20.4% Step Time Lambda 31479000 629580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02866e+03 1.23942e+04 2.99790e+01 7.32790e+01 -9.16512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42084e+04 -1.53125e+04 -1.25646e+05 3.17888e+04 -9.38573e+04 Temperature Pressure (bar) Constr. rmsd 3.04075e+02 3.63994e+00 2.07727e-04 DD step 31479499 load imb.: force 18.2% Step Time Lambda 31479500 629590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12427e+03 1.21563e+04 3.07977e+01 6.24972e+01 -9.12569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45403e+04 -1.53623e+04 -1.25786e+05 3.09228e+04 -9.48628e+04 Temperature Pressure (bar) Constr. rmsd 2.95792e+02 6.43611e+01 2.04498e-04 DD step 31479999 load imb.: force 17.9% Step Time Lambda 31480000 629600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13498e+03 1.23200e+04 5.05292e+01 7.34310e+01 -9.13611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51594e+04 -1.52677e+04 -1.26209e+05 3.11997e+04 -9.50094e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 2.51857e+01 1.98716e-04 DD step 31480499 load imb.: force 19.7% Step Time Lambda 31480500 629610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04082e+03 1.23646e+04 2.86029e+01 8.70558e+01 -9.09357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44789e+04 -1.52116e+04 -1.25105e+05 3.20037e+04 -9.31014e+04 Temperature Pressure (bar) Constr. rmsd 3.06131e+02 -5.50985e+01 2.07338e-04 DD step 31480999 load imb.: force 17.6% Step Time Lambda 31481000 629620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18335e+03 1.23465e+04 7.21461e+01 5.44611e+01 -9.10095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55524e+04 -1.53341e+04 -1.26240e+05 3.11518e+04 -9.50877e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 -3.75342e+01 1.85818e-04 DD step 31481499 load imb.: force 22.2% Step Time Lambda 31481500 629630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01391e+03 1.23122e+04 3.48262e+01 7.43402e+01 -9.11082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49035e+04 -1.53450e+04 -1.25921e+05 3.18189e+04 -9.41025e+04 Temperature Pressure (bar) Constr. rmsd 3.04363e+02 8.32808e+01 2.04143e-04 DD step 31481999 load imb.: force 17.2% Step Time Lambda 31482000 629640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97862e+03 1.22572e+04 3.46341e+01 5.55408e+01 -9.08172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46113e+04 -1.51178e+04 -1.25220e+05 3.15394e+04 -9.36809e+04 Temperature Pressure (bar) Constr. rmsd 3.01690e+02 8.66095e+01 1.90186e-04 DD step 31482499 load imb.: force 20.6% Step Time Lambda 31482500 629650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92880e+03 1.21634e+04 2.69192e+01 5.96877e+01 -9.13755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39153e+04 -1.51041e+04 -1.25216e+05 3.11676e+04 -9.40484e+04 Temperature Pressure (bar) Constr. rmsd 2.98134e+02 -8.53894e+01 1.78095e-04 DD step 31482999 load imb.: force 24.2% Step Time Lambda 31483000 629660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85567e+03 1.21820e+04 2.68910e+01 7.36109e+01 -9.11543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47220e+04 -1.52065e+04 -1.25945e+05 3.14961e+04 -9.44485e+04 Temperature Pressure (bar) Constr. rmsd 3.01275e+02 1.69547e+01 2.04099e-04 DD step 31483499 load imb.: force 20.1% Step Time Lambda 31483500 629670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97206e+03 1.23627e+04 3.89327e+01 4.93234e+01 -9.08624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52491e+04 -1.52171e+04 -1.25906e+05 3.13867e+04 -9.45189e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 2.89863e+00 1.91176e-04 DD step 31483999 load imb.: force 16.7% Step Time Lambda 31484000 629680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14829e+03 1.22096e+04 4.67542e+01 5.16014e+01 -9.10275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49335e+04 -1.53734e+04 -1.25878e+05 3.13853e+04 -9.44928e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 -1.39992e+01 1.96098e-04 DD step 31484499 load imb.: force 16.1% Step Time Lambda 31484500 629690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12339e+03 1.21274e+04 4.87591e+01 5.45614e+01 -9.10460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40415e+04 -1.50894e+04 -1.24823e+05 3.14752e+04 -9.33476e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 -6.29368e+00 2.02261e-04 DD step 31484999 load imb.: force 18.2% Step Time Lambda 31485000 629700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17840e+03 1.21925e+04 4.10087e+01 9.01833e+01 -9.11107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43891e+04 -1.52712e+04 -1.25269e+05 3.13933e+04 -9.38756e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 -5.23599e+01 1.93268e-04 DD step 31485499 load imb.: force 20.0% Step Time Lambda 31485500 629710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96576e+03 1.22037e+04 3.54427e+01 7.87540e+01 -9.08414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52467e+04 -1.52504e+04 -1.26055e+05 3.13604e+04 -9.46944e+04 Temperature Pressure (bar) Constr. rmsd 2.99977e+02 -8.17540e+01 1.91919e-04 DD step 31485999 load imb.: force 17.9% Step Time Lambda 31486000 629720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15814e+03 1.21733e+04 3.91294e+01 5.10583e+01 -9.10468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47579e+04 -1.52173e+04 -1.25600e+05 3.15499e+04 -9.40504e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 8.61260e+01 1.98503e-04 DD step 31486499 load imb.: force 20.5% Step Time Lambda 31486500 629730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06169e+03 1.22367e+04 2.31707e+01 5.94525e+01 -9.09155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49016e+04 -1.52077e+04 -1.25644e+05 3.16035e+04 -9.40403e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 5.19419e+01 1.97795e-04 DD step 31486999 load imb.: force 19.4% Step Time Lambda 31487000 629740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93009e+03 1.21687e+04 3.11339e+01 7.21980e+01 -9.12118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50033e+04 -1.52182e+04 -1.26231e+05 3.10884e+04 -9.51428e+04 Temperature Pressure (bar) Constr. rmsd 2.97375e+02 2.78676e+01 1.93769e-04 DD step 31487499 load imb.: force 21.3% Step Time Lambda 31487500 629750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03809e+03 1.23967e+04 5.23688e+01 5.51686e+01 -9.11663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48856e+04 -1.52938e+04 -1.25803e+05 3.09785e+04 -9.48250e+04 Temperature Pressure (bar) Constr. rmsd 2.96324e+02 2.29275e+01 1.93749e-04 DD step 31487999 load imb.: force 18.7% Step Time Lambda 31488000 629760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09723e+03 1.20926e+04 5.16856e+01 7.39893e+01 -9.15812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42584e+04 -1.50739e+04 -1.25598e+05 3.14874e+04 -9.41107e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 5.11957e+00 2.04932e-04 DD step 31488499 load imb.: force 18.9% Step Time Lambda 31488500 629770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01840e+03 1.22586e+04 3.11176e+01 7.71948e+01 -9.09230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49180e+04 -1.52465e+04 -1.25702e+05 3.09320e+04 -9.47701e+04 Temperature Pressure (bar) Constr. rmsd 2.95880e+02 -2.23767e+01 1.79417e-04 DD step 31488999 load imb.: force 17.1% Step Time Lambda 31489000 629780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95591e+03 1.22139e+04 4.22534e+01 5.55283e+01 -9.07700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52700e+04 -1.51535e+04 -1.25926e+05 3.15374e+04 -9.43886e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 4.86401e+01 1.92137e-04 DD step 31489499 load imb.: force 23.6% Step Time Lambda 31489500 629790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98068e+03 1.20534e+04 2.55382e+01 6.79391e+01 -9.15532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46344e+04 -1.52633e+04 -1.26323e+05 3.08338e+04 -9.54895e+04 Temperature Pressure (bar) Constr. rmsd 2.94941e+02 2.79844e+01 1.87012e-04 DD step 31489999 load imb.: force 21.1% Step Time Lambda 31490000 629800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14633e+03 1.21658e+04 3.85101e+01 5.61519e+01 -9.16642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45159e+04 -1.51123e+04 -1.25886e+05 3.13424e+04 -9.45432e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 2.35331e+01 1.94771e-04 DD step 31490499 load imb.: force 23.1% Step Time Lambda 31490500 629810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88604e+03 1.23268e+04 3.38274e+01 8.85795e+01 -9.11805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51077e+04 -1.52626e+04 -1.26215e+05 3.14537e+04 -9.47618e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 -7.38869e+01 1.85533e-04 DD step 31490999 load imb.: force 20.0% Step Time Lambda 31491000 629820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21463e+03 1.19609e+04 4.51463e+01 7.10859e+01 -9.10212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39779e+04 -1.51284e+04 -1.24836e+05 3.14048e+04 -9.34310e+04 Temperature Pressure (bar) Constr. rmsd 3.00402e+02 5.44789e+01 2.07620e-04 DD step 31491499 load imb.: force 21.8% Step Time Lambda 31491500 629830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15789e+03 1.21774e+04 3.12269e+01 7.58665e+01 -9.14475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49532e+04 -1.52039e+04 -1.26162e+05 3.15468e+04 -9.46155e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 -5.39145e+00 2.02734e-04 DD step 31491999 load imb.: force 20.0% Step Time Lambda 31492000 629840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19126e+03 1.21665e+04 3.56485e+01 6.49962e+01 -9.22945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46208e+04 -1.51826e+04 -1.26639e+05 3.13248e+04 -9.53147e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -5.77800e+01 1.96580e-04 DD step 31492499 load imb.: force 19.0% Step Time Lambda 31492500 629850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07329e+03 1.20924e+04 2.53686e+01 6.65664e+01 -9.10475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45046e+04 -1.52782e+04 -1.25573e+05 3.18349e+04 -9.37377e+04 Temperature Pressure (bar) Constr. rmsd 3.04517e+02 -5.00033e+01 1.86451e-04 DD step 31492999 load imb.: force 18.1% Step Time Lambda 31493000 629860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10482e+03 1.23881e+04 4.25661e+01 7.57849e+01 -9.07924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52783e+04 -1.52969e+04 -1.25756e+05 3.12260e+04 -9.45304e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 -7.38177e+01 1.94123e-04 DD step 31493499 load imb.: force 17.4% Step Time Lambda 31493500 629870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17173e+03 1.23772e+04 5.11348e+01 6.68710e+01 -9.13684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53325e+04 -1.54574e+04 -1.26491e+05 3.11977e+04 -9.52937e+04 Temperature Pressure (bar) Constr. rmsd 2.98421e+02 -3.33713e+01 1.90508e-04 DD step 31493999 load imb.: force 19.0% Step Time Lambda 31494000 629880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19929e+03 1.23630e+04 3.63051e+01 7.71378e+01 -9.07849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52683e+04 -1.52089e+04 -1.25586e+05 3.11594e+04 -9.44270e+04 Temperature Pressure (bar) Constr. rmsd 2.98055e+02 4.88437e+01 1.90742e-04 DD step 31494499 load imb.: force 19.8% Step Time Lambda 31494500 629890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15156e+03 1.23871e+04 2.66538e+01 6.62591e+01 -9.14538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50261e+04 -1.52550e+04 -1.26103e+05 3.18322e+04 -9.42711e+04 Temperature Pressure (bar) Constr. rmsd 3.04490e+02 -6.88886e+00 1.97310e-04 DD step 31494999 load imb.: force 18.0% Step Time Lambda 31495000 629900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27777e+03 1.22417e+04 3.24638e+01 5.15720e+01 -9.06879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46005e+04 -1.52173e+04 -1.24902e+05 3.14597e+04 -9.34425e+04 Temperature Pressure (bar) Constr. rmsd 3.00927e+02 -4.40195e+01 1.95082e-04 DD step 31495499 load imb.: force 22.1% Step Time Lambda 31495500 629910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95040e+03 1.22065e+04 3.29051e+01 8.00696e+01 -9.12228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48534e+04 -1.53219e+04 -1.26128e+05 3.18892e+04 -9.42392e+04 Temperature Pressure (bar) Constr. rmsd 3.05035e+02 -3.35660e+01 2.16344e-04 DD step 31495999 load imb.: force 19.2% Step Time Lambda 31496000 629920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12568e+03 1.22306e+04 3.63923e+01 4.40687e+01 -9.10025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48722e+04 -1.53134e+04 -1.25751e+05 3.18472e+04 -9.39042e+04 Temperature Pressure (bar) Constr. rmsd 3.04634e+02 -8.84377e+00 1.94339e-04 DD step 31496499 load imb.: force 19.2% Step Time Lambda 31496500 629930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08253e+03 1.23898e+04 3.57748e+01 5.95918e+01 -9.08114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50919e+04 -1.53684e+04 -1.25704e+05 3.14005e+04 -9.43035e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -4.59949e+01 1.99611e-04 DD step 31496999 load imb.: force 19.3% Step Time Lambda 31497000 629940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88310e+03 1.23155e+04 3.81491e+01 5.00800e+01 -9.10253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46450e+04 -1.52820e+04 -1.25665e+05 3.13743e+04 -9.42912e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 -5.12176e+01 1.93997e-04 DD step 31497499 load imb.: force 18.8% Step Time Lambda 31497500 629950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99041e+03 1.21139e+04 3.18965e+01 5.92951e+01 -9.07614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49094e+04 -1.51886e+04 -1.25664e+05 3.15246e+04 -9.41393e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 4.02671e+01 1.89128e-04 DD step 31497999 load imb.: force 19.3% Step Time Lambda 31498000 629960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05878e+03 1.22312e+04 5.41573e+01 7.15678e+01 -9.10512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51680e+04 -1.52368e+04 -1.26040e+05 3.15549e+04 -9.44854e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 1.86109e+01 1.92669e-04 DD step 31498499 load imb.: force 18.8% Step Time Lambda 31498500 629970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92572e+03 1.22854e+04 3.03727e+01 6.01121e+01 -9.14827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46928e+04 -1.52118e+04 -1.26086e+05 3.14414e+04 -9.46443e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 -7.49110e+01 1.98193e-04 DD step 31498999 load imb.: force 21.7% Step Time Lambda 31499000 629980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12626e+03 1.22673e+04 5.49995e+01 7.53857e+01 -9.12741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55167e+04 -1.52517e+04 -1.26519e+05 3.14293e+04 -9.50892e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 2.18850e+01 1.77403e-04 DD step 31499499 load imb.: force 20.9% Step Time Lambda 31499500 629990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91033e+03 1.21594e+04 3.89723e+01 9.61371e+01 -9.11087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49728e+04 -1.50423e+04 -1.25919e+05 3.17414e+04 -9.41775e+04 Temperature Pressure (bar) Constr. rmsd 3.03622e+02 -7.59266e+01 2.06903e-04 DD step 31499999 load imb.: force 17.9% Step Time Lambda 31500000 630000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94668e+03 1.23883e+04 3.86279e+01 7.29154e+01 -9.13094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51673e+04 -1.52906e+04 -1.26321e+05 3.15676e+04 -9.47532e+04 Temperature Pressure (bar) Constr. rmsd 3.01960e+02 -3.28876e+01 1.94396e-04 DD step 31500499 load imb.: force 16.7% Step Time Lambda 31500500 630010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04319e+03 1.22122e+04 4.19204e+01 9.87661e+01 -9.12573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48978e+04 -1.52035e+04 -1.25962e+05 3.17563e+04 -9.42062e+04 Temperature Pressure (bar) Constr. rmsd 3.03764e+02 -6.19072e+00 1.93377e-04 DD step 31500999 load imb.: force 19.6% Step Time Lambda 31501000 630020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19455e+03 1.21990e+04 3.39549e+01 4.94905e+01 -9.11703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46385e+04 -1.53420e+04 -1.25674e+05 3.13248e+04 -9.43489e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -4.35155e+01 2.03352e-04 DD step 31501499 load imb.: force 16.9% Step Time Lambda 31501500 630030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03749e+03 1.21111e+04 3.44275e+01 7.39185e+01 -9.13450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46808e+04 -1.50497e+04 -1.25819e+05 3.14920e+04 -9.43265e+04 Temperature Pressure (bar) Constr. rmsd 3.01237e+02 2.56641e+01 1.90300e-04 DD step 31501999 load imb.: force 21.1% Step Time Lambda 31502000 630040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14783e+03 1.23625e+04 4.54402e+01 7.85692e+01 -9.11549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51525e+04 -1.53366e+04 -1.26010e+05 3.09770e+04 -9.50327e+04 Temperature Pressure (bar) Constr. rmsd 2.96310e+02 2.10767e+01 1.92024e-04 DD step 31502499 load imb.: force 17.2% Step Time Lambda 31502500 630050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95681e+03 1.22373e+04 6.15605e+01 8.12445e+01 -9.12956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45923e+04 -1.51893e+04 -1.25740e+05 3.12610e+04 -9.44793e+04 Temperature Pressure (bar) Constr. rmsd 2.99026e+02 6.01451e+01 1.89272e-04 DD step 31502999 load imb.: force 17.7% Step Time Lambda 31503000 630060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19106e+03 1.22156e+04 3.30245e+01 5.42309e+01 -9.15317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46494e+04 -1.51839e+04 -1.25871e+05 3.10506e+04 -9.48204e+04 Temperature Pressure (bar) Constr. rmsd 2.97014e+02 -1.61326e+01 1.94676e-04 DD step 31503499 load imb.: force 18.9% Step Time Lambda 31503500 630070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89010e+03 1.24018e+04 4.34501e+01 9.06723e+01 -9.09715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57216e+04 -1.52550e+04 -1.26522e+05 3.11311e+04 -9.53908e+04 Temperature Pressure (bar) Constr. rmsd 2.97785e+02 -9.57099e+01 1.97994e-04 DD step 31503999 load imb.: force 18.7% Step Time Lambda 31504000 630080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27974e+03 1.23700e+04 2.36122e+01 5.81825e+01 -9.17619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51776e+04 -1.53238e+04 -1.26532e+05 3.11229e+04 -9.54088e+04 Temperature Pressure (bar) Constr. rmsd 2.97706e+02 -4.86424e+01 1.99489e-04 DD step 31504499 load imb.: force 20.8% Step Time Lambda 31504500 630090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13280e+03 1.25617e+04 3.97444e+01 9.17089e+01 -9.15058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51979e+04 -1.54225e+04 -1.26300e+05 3.14261e+04 -9.48740e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 -3.91306e+00 1.88530e-04 DD step 31504999 load imb.: force 23.7% Step Time Lambda 31505000 630100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98779e+03 1.21648e+04 3.47681e+01 5.40853e+01 -9.14165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47177e+04 -1.52250e+04 -1.26118e+05 3.14942e+04 -9.46235e+04 Temperature Pressure (bar) Constr. rmsd 3.01258e+02 1.65405e+01 2.02065e-04 DD step 31505499 load imb.: force 19.1% Step Time Lambda 31505500 630110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14387e+03 1.22118e+04 4.23175e+01 6.00050e+01 -9.10430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46821e+04 -1.53153e+04 -1.25582e+05 3.11164e+04 -9.44659e+04 Temperature Pressure (bar) Constr. rmsd 2.97644e+02 -1.50393e+01 1.90896e-04 DD step 31505999 load imb.: force 19.4% Step Time Lambda 31506000 630120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99713e+03 1.23274e+04 5.86304e+01 5.83411e+01 -9.14216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46116e+04 -1.52239e+04 -1.25816e+05 3.14335e+04 -9.43821e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 2.56321e+01 1.98186e-04 DD step 31506499 load imb.: force 21.2% Step Time Lambda 31506500 630130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88688e+03 1.23222e+04 4.06987e+01 9.79703e+01 -9.14554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45121e+04 -1.52641e+04 -1.25884e+05 3.13927e+04 -9.44912e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 -1.37136e+01 2.06917e-04 DD step 31506999 load imb.: force 18.1% Step Time Lambda 31507000 630140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06200e+03 1.20706e+04 4.20723e+01 7.36108e+01 -9.07030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44842e+04 -1.51772e+04 -1.25116e+05 3.12897e+04 -9.38265e+04 Temperature Pressure (bar) Constr. rmsd 2.99301e+02 -1.76566e+01 1.92996e-04 DD step 31507499 load imb.: force 18.0% Step Time Lambda 31507500 630150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22301e+03 1.22980e+04 2.91747e+01 7.42965e+01 -9.12632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53865e+04 -1.54047e+04 -1.26430e+05 3.16042e+04 -9.48257e+04 Temperature Pressure (bar) Constr. rmsd 3.02310e+02 6.30847e+00 1.87935e-04 DD step 31507999 load imb.: force 18.6% Step Time Lambda 31508000 630160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22452e+03 1.21552e+04 3.82081e+01 4.57239e+01 -9.12787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44470e+04 -1.52316e+04 -1.25494e+05 3.14834e+04 -9.40103e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 2.97229e+01 2.02460e-04 DD step 31508499 load imb.: force 16.7% Step Time Lambda 31508500 630170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17500e+03 1.22524e+04 4.18699e+01 7.02570e+01 -9.10623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48256e+04 -1.53853e+04 -1.25734e+05 3.14548e+04 -9.42790e+04 Temperature Pressure (bar) Constr. rmsd 3.00881e+02 -5.78431e+00 2.04315e-04 DD step 31508999 load imb.: force 19.0% Step Time Lambda 31509000 630180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25263e+03 1.22647e+04 4.03158e+01 4.65578e+01 -9.14995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51273e+04 -1.54031e+04 -1.26426e+05 3.17901e+04 -9.46355e+04 Temperature Pressure (bar) Constr. rmsd 3.04087e+02 -4.54830e+00 2.07494e-04 DD step 31509499 load imb.: force 17.6% Step Time Lambda 31509500 630190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09176e+03 1.22015e+04 3.36851e+01 6.71185e+01 -9.10136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48268e+04 -1.52779e+04 -1.25724e+05 3.13603e+04 -9.43640e+04 Temperature Pressure (bar) Constr. rmsd 2.99976e+02 9.38524e+01 1.86759e-04 DD step 31509999 load imb.: force 18.9% Step Time Lambda 31510000 630200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00374e+03 1.21540e+04 3.08082e+01 6.92668e+01 -9.12346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41761e+04 -1.52494e+04 -1.25402e+05 3.16511e+04 -9.37512e+04 Temperature Pressure (bar) Constr. rmsd 3.02758e+02 1.62118e+00 1.92595e-04 DD step 31510499 load imb.: force 19.0% Step Time Lambda 31510500 630210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25681e+03 1.24012e+04 5.24425e+01 7.16710e+01 -9.12250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53074e+04 -1.54430e+04 -1.26193e+05 3.16426e+04 -9.45507e+04 Temperature Pressure (bar) Constr. rmsd 3.02677e+02 1.06368e+01 2.04316e-04 DD step 31510999 load imb.: force 20.4% Step Time Lambda 31511000 630220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11409e+03 1.20992e+04 5.18369e+01 6.93474e+01 -9.15467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43311e+04 -1.51434e+04 -1.25687e+05 3.17159e+04 -9.39708e+04 Temperature Pressure (bar) Constr. rmsd 3.03378e+02 3.96876e+01 1.99917e-04 DD step 31511499 load imb.: force 20.4% Step Time Lambda 31511500 630230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19058e+03 1.21523e+04 4.25293e+01 4.76352e+01 -9.16592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42314e+04 -1.52225e+04 -1.25680e+05 3.10158e+04 -9.46643e+04 Temperature Pressure (bar) Constr. rmsd 2.96681e+02 -5.51588e+01 1.92612e-04 DD step 31511999 load imb.: force 17.7% Step Time Lambda 31512000 630240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06561e+03 1.22284e+04 5.50245e+01 6.66744e+01 -9.06784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41717e+04 -1.51050e+04 -1.24539e+05 3.16643e+04 -9.28751e+04 Temperature Pressure (bar) Constr. rmsd 3.02885e+02 4.19067e+01 2.02949e-04 DD step 31512499 load imb.: force 18.5% Step Time Lambda 31512500 630250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17277e+03 1.20813e+04 3.43380e+01 5.21835e+01 -9.06280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49646e+04 -1.52628e+04 -1.25515e+05 3.16502e+04 -9.38646e+04 Temperature Pressure (bar) Constr. rmsd 3.02750e+02 7.89552e+00 1.93725e-04 DD step 31512999 load imb.: force 20.4% Step Time Lambda 31513000 630260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00451e+03 1.20192e+04 5.24285e+01 7.09838e+01 -9.17024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41759e+04 -1.51242e+04 -1.25855e+05 3.16648e+04 -9.41906e+04 Temperature Pressure (bar) Constr. rmsd 3.02890e+02 -2.13187e+01 1.90052e-04 DD step 31513499 load imb.: force 16.9% Step Time Lambda 31513500 630270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20302e+03 1.24271e+04 5.92155e+01 4.46117e+01 -9.10082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49880e+04 -1.52786e+04 -1.25541e+05 3.11471e+04 -9.43937e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 -3.01994e+01 1.96587e-04 DD step 31513999 load imb.: force 18.6% Step Time Lambda 31514000 630280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03125e+03 1.23322e+04 3.24476e+01 5.45719e+01 -9.06919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50683e+04 -1.52666e+04 -1.25576e+05 3.14110e+04 -9.41654e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 -2.16049e+01 2.11874e-04 DD step 31514499 load imb.: force 19.9% Step Time Lambda 31514500 630290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91665e+03 1.20748e+04 3.86509e+01 7.34002e+01 -9.10935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47931e+04 -1.52217e+04 -1.26005e+05 3.20596e+04 -9.39451e+04 Temperature Pressure (bar) Constr. rmsd 3.06666e+02 -5.09144e+01 2.05171e-04 DD step 31514999 load imb.: force 20.0% Step Time Lambda 31515000 630300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16107e+03 1.24244e+04 3.96462e+01 6.87630e+01 -9.11783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52445e+04 -1.53816e+04 -1.26111e+05 3.06886e+04 -9.54219e+04 Temperature Pressure (bar) Constr. rmsd 2.93552e+02 -7.71730e+01 1.95703e-04 DD step 31515499 load imb.: force 22.4% Step Time Lambda 31515500 630310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04618e+03 1.21782e+04 3.31116e+01 6.67040e+01 -9.09809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45249e+04 -1.52225e+04 -1.25404e+05 3.16452e+04 -9.37590e+04 Temperature Pressure (bar) Constr. rmsd 3.02701e+02 1.01657e+02 1.92255e-04 DD step 31515999 load imb.: force 22.8% Step Time Lambda 31516000 630320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10529e+03 1.23381e+04 5.33069e+01 7.64303e+01 -9.15734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46461e+04 -1.53463e+04 -1.25993e+05 3.08740e+04 -9.51188e+04 Temperature Pressure (bar) Constr. rmsd 2.95324e+02 -5.74684e+01 1.96260e-04 DD step 31516499 load imb.: force 18.9% Step Time Lambda 31516500 630330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06801e+03 1.22769e+04 2.93757e+01 5.21330e+01 -9.08951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50654e+04 -1.53801e+04 -1.25914e+05 3.15226e+04 -9.43916e+04 Temperature Pressure (bar) Constr. rmsd 3.01529e+02 3.61445e+00 1.89332e-04 DD step 31516999 load imb.: force 21.6% Step Time Lambda 31517000 630340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07721e+03 1.23532e+04 3.98169e+01 8.10633e+01 -9.09533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53412e+04 -1.53143e+04 -1.26058e+05 3.13685e+04 -9.46891e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 -4.78614e+01 2.00060e-04 DD step 31517499 load imb.: force 19.1% Step Time Lambda 31517500 630350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98205e+03 1.20289e+04 3.62261e+01 5.98239e+01 -9.05976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49587e+04 -1.52446e+04 -1.25694e+05 3.11783e+04 -9.45156e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 -4.83351e+01 2.00759e-04 DD step 31517999 load imb.: force 20.7% Step Time Lambda 31518000 630360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04879e+03 1.21154e+04 3.32973e+01 7.21113e+01 -9.11619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46903e+04 -1.52176e+04 -1.25800e+05 3.15273e+04 -9.42729e+04 Temperature Pressure (bar) Constr. rmsd 3.01574e+02 -2.23046e+00 1.99424e-04 DD step 31518499 load imb.: force 19.6% Step Time Lambda 31518500 630370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08362e+03 1.22227e+04 5.04955e+01 5.28752e+01 -9.09603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48326e+04 -1.53123e+04 -1.25696e+05 3.14273e+04 -9.42683e+04 Temperature Pressure (bar) Constr. rmsd 3.00617e+02 1.07177e+02 2.00148e-04 DD step 31518999 load imb.: force 20.1% Step Time Lambda 31519000 630380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16282e+03 1.21868e+04 3.19831e+01 6.01267e+01 -9.08681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46529e+04 -1.52585e+04 -1.25338e+05 3.08551e+04 -9.44827e+04 Temperature Pressure (bar) Constr. rmsd 2.95145e+02 2.79847e+01 1.88482e-04 DD step 31519499 load imb.: force 18.9% Step Time Lambda 31519500 630390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97045e+03 1.22958e+04 3.44415e+01 6.40824e+01 -9.07361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57006e+04 -1.52524e+04 -1.26324e+05 3.14121e+04 -9.49123e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 5.19551e+01 1.94730e-04 DD step 31519999 load imb.: force 19.6% Step Time Lambda 31520000 630400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05690e+03 1.24462e+04 6.08040e+01 7.63306e+01 -9.11557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53121e+04 -1.52932e+04 -1.26121e+05 3.08951e+04 -9.52256e+04 Temperature Pressure (bar) Constr. rmsd 2.95527e+02 7.07619e+01 1.96173e-04 DD step 31520499 load imb.: force 22.2% Step Time Lambda 31520500 630410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00672e+03 1.21572e+04 4.09043e+01 5.97999e+01 -9.10647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47401e+04 -1.52216e+04 -1.25762e+05 3.19401e+04 -9.38216e+04 Temperature Pressure (bar) Constr. rmsd 3.05522e+02 -5.48638e+01 2.00023e-04 DD step 31520999 load imb.: force 17.1% Step Time Lambda 31521000 630420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30475e+03 1.19759e+04 3.10005e+01 7.23167e+01 -9.09077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41352e+04 -1.52615e+04 -1.24920e+05 3.14831e+04 -9.34373e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 -4.99544e+01 2.01071e-04 DD step 31521499 load imb.: force 16.1% Step Time Lambda 31521500 630430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05661e+03 1.20269e+04 3.53639e+01 9.39626e+01 -9.06933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50194e+04 -1.51610e+04 -1.25661e+05 3.14794e+04 -9.41814e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 -6.09553e+01 1.99409e-04 DD step 31521999 load imb.: force 19.9% Step Time Lambda 31522000 630440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95412e+03 1.22358e+04 3.34875e+01 7.58085e+01 -9.09711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45612e+04 -1.52433e+04 -1.25476e+05 3.14423e+04 -9.40340e+04 Temperature Pressure (bar) Constr. rmsd 3.00760e+02 -2.90571e+01 1.96154e-04 DD step 31522499 load imb.: force 20.8% Step Time Lambda 31522500 630450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01934e+03 1.22072e+04 4.62455e+01 6.86441e+01 -9.07994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51694e+04 -1.52882e+04 -1.25916e+05 3.11613e+04 -9.47543e+04 Temperature Pressure (bar) Constr. rmsd 2.98073e+02 -6.36643e+01 1.92571e-04 DD step 31522999 load imb.: force 18.4% Step Time Lambda 31523000 630460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04686e+03 1.21761e+04 3.44683e+01 4.33664e+01 -9.12347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41299e+04 -1.51868e+04 -1.25250e+05 3.15682e+04 -9.36823e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 -6.59443e+01 1.85517e-04 DD step 31523499 load imb.: force 22.8% Step Time Lambda 31523500 630470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23010e+03 1.21919e+04 1.72063e+01 8.21686e+01 -9.08713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45594e+04 -1.52493e+04 -1.25159e+05 3.16561e+04 -9.35025e+04 Temperature Pressure (bar) Constr. rmsd 3.02806e+02 1.37597e+01 1.94478e-04 DD step 31523999 load imb.: force 26.8% Step Time Lambda 31524000 630480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08630e+03 1.22022e+04 3.63652e+01 5.00188e+01 -9.08934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41766e+04 -1.52645e+04 -1.24959e+05 3.15829e+04 -9.33766e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 -1.35729e+01 1.88752e-04 DD step 31524499 load imb.: force 21.8% Step Time Lambda 31524500 630490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05726e+03 1.23136e+04 6.13771e+01 6.12318e+01 -9.11176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50018e+04 -1.52727e+04 -1.25899e+05 3.10999e+04 -9.47987e+04 Temperature Pressure (bar) Constr. rmsd 2.97485e+02 -1.48861e+01 1.92971e-04 DD step 31524999 load imb.: force 22.2% Step Time Lambda 31525000 630500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84862e+03 1.23084e+04 3.67515e+01 5.61594e+01 -9.07792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50730e+04 -1.51615e+04 -1.25764e+05 3.12894e+04 -9.44744e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 -6.51102e+01 2.02277e-04 DD step 31525499 load imb.: force 22.0% Step Time Lambda 31525500 630510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18408e+03 1.20201e+04 3.49109e+01 8.45446e+01 -9.07692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50364e+04 -1.52023e+04 -1.25684e+05 3.16888e+04 -9.39954e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 1.41573e+02 1.83213e-04 DD step 31525999 load imb.: force 20.6% Step Time Lambda 31526000 630520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99411e+03 1.23596e+04 4.20106e+01 6.79299e+01 -9.11376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41757e+04 -1.52337e+04 -1.25083e+05 3.13462e+04 -9.37372e+04 Temperature Pressure (bar) Constr. rmsd 2.99842e+02 -8.65459e+01 1.97692e-04 DD step 31526499 load imb.: force 20.6% Step Time Lambda 31526500 630530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07873e+03 1.23488e+04 3.82746e+01 4.47386e+01 -9.08819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50147e+04 -1.53086e+04 -1.25695e+05 3.16104e+04 -9.40842e+04 Temperature Pressure (bar) Constr. rmsd 3.02369e+02 -5.90218e+00 1.92949e-04 DD step 31526999 load imb.: force 18.3% Step Time Lambda 31527000 630540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25633e+03 1.23247e+04 2.78708e+01 4.45689e+01 -9.12309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43741e+04 -1.53950e+04 -1.25347e+05 3.16768e+04 -9.36698e+04 Temperature Pressure (bar) Constr. rmsd 3.03004e+02 -3.55232e+01 2.07387e-04 DD step 31527499 load imb.: force 21.5% Step Time Lambda 31527500 630550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08170e+03 1.19916e+04 3.89689e+01 5.28458e+01 -9.05423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46616e+04 -1.51776e+04 -1.25216e+05 3.12427e+04 -9.39737e+04 Temperature Pressure (bar) Constr. rmsd 2.98851e+02 -7.64527e+01 1.97370e-04 DD step 31527999 load imb.: force 18.4% Step Time Lambda 31528000 630560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92373e+03 1.20178e+04 2.97267e+01 7.18166e+01 -9.14538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43978e+04 -1.51310e+04 -1.25939e+05 3.15530e+04 -9.43865e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 1.42407e+00 2.10894e-04 DD step 31528499 load imb.: force 20.3% Step Time Lambda 31528500 630570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89920e+03 1.20866e+04 3.87422e+01 6.67844e+01 -9.11416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48184e+04 -1.51410e+04 -1.26010e+05 3.10627e+04 -9.49470e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 -5.12901e+00 1.86291e-04 DD step 31528999 load imb.: force 20.2% Step Time Lambda 31529000 630580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10241e+03 1.21521e+04 4.90374e+01 7.13991e+01 -9.08878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41411e+04 -1.51571e+04 -1.24811e+05 3.11824e+04 -9.36287e+04 Temperature Pressure (bar) Constr. rmsd 2.98275e+02 -9.00434e+01 1.94501e-04 DD step 31529499 load imb.: force 20.7% Step Time Lambda 31529500 630590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17342e+03 1.23052e+04 4.94629e+01 6.30139e+01 -9.12487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51627e+04 -1.53593e+04 -1.26180e+05 3.11277e+04 -9.50519e+04 Temperature Pressure (bar) Constr. rmsd 2.97752e+02 1.82787e+02 1.93829e-04 DD step 31529999 load imb.: force 20.3% Step Time Lambda 31530000 630600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03676e+03 1.22522e+04 4.47697e+01 6.72925e+01 -9.07191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50158e+04 -1.51491e+04 -1.25483e+05 3.15080e+04 -9.39750e+04 Temperature Pressure (bar) Constr. rmsd 3.01390e+02 -6.41516e+01 1.93554e-04 DD step 31530499 load imb.: force 17.6% Step Time Lambda 31530500 630610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12809e+03 1.20973e+04 3.71897e+01 6.90383e+01 -9.14008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47668e+04 -1.51872e+04 -1.26023e+05 3.13565e+04 -9.46668e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 1.04488e+02 2.02332e-04 DD step 31530999 load imb.: force 22.3% Step Time Lambda 31531000 630620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01658e+03 1.23870e+04 2.70192e+01 8.90942e+01 -9.07632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48489e+04 -1.52533e+04 -1.25346e+05 3.14011e+04 -9.39446e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 -2.97534e+01 1.95970e-04 DD step 31531499 load imb.: force 21.1% Step Time Lambda 31531500 630630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16759e+03 1.23456e+04 2.56236e+01 7.46739e+01 -9.07851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52189e+04 -1.53362e+04 -1.25727e+05 3.14817e+04 -9.42450e+04 Temperature Pressure (bar) Constr. rmsd 3.01138e+02 -1.44457e+00 2.07829e-04 DD step 31531999 load imb.: force 19.5% Step Time Lambda 31532000 630640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12064e+03 1.24088e+04 3.43503e+01 9.91716e+01 -9.10498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48878e+04 -1.53245e+04 -1.25599e+05 3.14852e+04 -9.41139e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 -7.60570e+01 1.94237e-04 DD step 31532499 load imb.: force 19.9% Step Time Lambda 31532500 630650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27721e+03 1.21048e+04 4.21257e+01 6.25955e+01 -9.13928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42721e+04 -1.52618e+04 -1.25440e+05 3.09102e+04 -9.45297e+04 Temperature Pressure (bar) Constr. rmsd 2.95671e+02 -1.08688e+01 1.81871e-04 DD step 31532999 load imb.: force 17.4% Step Time Lambda 31533000 630660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02710e+03 1.21632e+04 4.10128e+01 7.71482e+01 -9.10777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45881e+04 -1.50513e+04 -1.25409e+05 3.13338e+04 -9.40748e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 -5.11879e+00 1.88996e-04 DD step 31533499 load imb.: force 19.9% Step Time Lambda 31533500 630670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08901e+03 1.23525e+04 3.23090e+01 9.95542e+01 -9.12710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54688e+04 -1.53100e+04 -1.26476e+05 3.13841e+04 -9.50923e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 3.70935e+01 1.91281e-04 DD step 31533999 load imb.: force 21.7% Step Time Lambda 31534000 630680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92928e+03 1.22179e+04 4.89512e+01 8.12595e+01 -9.14180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46725e+04 -1.52717e+04 -1.26085e+05 3.10756e+04 -9.50091e+04 Temperature Pressure (bar) Constr. rmsd 2.97254e+02 -3.92441e+01 1.94504e-04 DD step 31534499 load imb.: force 18.8% Step Time Lambda 31534500 630690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25192e+03 1.24969e+04 4.61236e+01 4.62200e+01 -9.15377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54385e+04 -1.54159e+04 -1.26551e+05 3.14432e+04 -9.51077e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 -2.51166e+01 2.04790e-04 DD step 31534999 load imb.: force 21.3% Step Time Lambda 31535000 630700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82633e+03 1.21518e+04 5.53155e+01 6.82336e+01 -9.12100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48508e+04 -1.52135e+04 -1.26173e+05 3.10713e+04 -9.51014e+04 Temperature Pressure (bar) Constr. rmsd 2.97212e+02 -4.64590e+01 1.86805e-04 DD step 31535499 load imb.: force 18.4% Step Time Lambda 31535500 630710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05704e+03 1.21766e+04 6.03881e+01 6.31367e+01 -9.14543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47947e+04 -1.52452e+04 -1.26137e+05 3.17333e+04 -9.44038e+04 Temperature Pressure (bar) Constr. rmsd 3.03545e+02 -1.28944e+01 1.94469e-04 DD step 31535999 load imb.: force 20.2% Step Time Lambda 31536000 630720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97327e+03 1.22248e+04 2.37536e+01 6.85370e+01 -9.14235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48527e+04 -1.52074e+04 -1.26193e+05 3.17492e+04 -9.44440e+04 Temperature Pressure (bar) Constr. rmsd 3.03697e+02 3.50944e+00 2.02414e-04 DD step 31536499 load imb.: force 23.6% Step Time Lambda 31536500 630730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09738e+03 1.22651e+04 4.97227e+01 7.15088e+01 -9.10255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51369e+04 -1.52540e+04 -1.25933e+05 3.15071e+04 -9.44257e+04 Temperature Pressure (bar) Constr. rmsd 3.01380e+02 2.37007e+01 1.96476e-04 DD step 31536999 load imb.: force 21.6% Step Time Lambda 31537000 630740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13883e+03 1.23119e+04 4.21023e+01 6.60618e+01 -9.09227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50497e+04 -1.52410e+04 -1.25655e+05 3.08502e+04 -9.48044e+04 Temperature Pressure (bar) Constr. rmsd 2.95097e+02 -1.78320e+01 1.90319e-04 DD step 31537499 load imb.: force 19.3% Step Time Lambda 31537500 630750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02009e+03 1.21638e+04 5.82858e+01 5.53017e+01 -9.08765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46362e+04 -1.51841e+04 -1.25399e+05 3.17493e+04 -9.36500e+04 Temperature Pressure (bar) Constr. rmsd 3.03698e+02 6.75058e+01 1.91452e-04 DD step 31537999 load imb.: force 20.0% Step Time Lambda 31538000 630760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03115e+03 1.22020e+04 4.49260e+01 5.82399e+01 -9.12035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44665e+04 -1.52320e+04 -1.25566e+05 3.14235e+04 -9.41421e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 5.75585e+01 2.02986e-04 DD step 31538499 load imb.: force 20.1% Step Time Lambda 31538500 630770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05847e+03 1.23743e+04 3.41166e+01 5.56356e+01 -9.12587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47747e+04 -1.52738e+04 -1.25785e+05 3.14959e+04 -9.42887e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 1.06816e+01 2.07692e-04 DD step 31538999 load imb.: force 20.5% Step Time Lambda 31539000 630780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24738e+03 1.20832e+04 3.70282e+01 4.90421e+01 -9.09684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45643e+04 -1.51304e+04 -1.25246e+05 3.10891e+04 -9.41572e+04 Temperature Pressure (bar) Constr. rmsd 2.97382e+02 2.51607e+01 1.86874e-04 DD step 31539499 load imb.: force 19.8% Step Time Lambda 31539500 630790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01770e+03 1.23749e+04 6.07419e+01 7.60664e+01 -9.14109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47773e+04 -1.52662e+04 -1.25925e+05 3.11063e+04 -9.48187e+04 Temperature Pressure (bar) Constr. rmsd 2.97547e+02 -2.41982e+01 1.86741e-04 DD step 31539999 load imb.: force 19.4% Step Time Lambda 31540000 630800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11929e+03 1.22776e+04 5.18674e+01 6.02536e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48670e+04 -1.52672e+04 -1.25711e+05 3.14214e+04 -9.42900e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 5.96603e+00 2.01621e-04 DD step 31540499 load imb.: force 19.0% Step Time Lambda 31540500 630810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04604e+03 1.21832e+04 3.81491e+01 7.06807e+01 -9.10130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49580e+04 -1.51258e+04 -1.25759e+05 3.11002e+04 -9.46585e+04 Temperature Pressure (bar) Constr. rmsd 2.97488e+02 4.47130e+01 1.95452e-04 DD step 31540999 load imb.: force 19.1% Step Time Lambda 31541000 630820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10706e+03 1.24807e+04 5.11794e+01 5.96027e+01 -9.13126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53179e+04 -1.54770e+04 -1.26409e+05 3.15095e+04 -9.48994e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 -2.55290e-01 1.93355e-04 DD step 31541499 load imb.: force 19.7% Step Time Lambda 31541500 630830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83062e+03 1.23982e+04 3.80062e+01 5.72103e+01 -9.10590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52331e+04 -1.52624e+04 -1.26231e+05 3.13042e+04 -9.49264e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 6.20527e+01 1.87202e-04 DD step 31541999 load imb.: force 21.3% Step Time Lambda 31542000 630840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04077e+03 1.22093e+04 3.65712e+01 5.82147e+01 -9.07091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48370e+04 -1.51135e+04 -1.25315e+05 3.16524e+04 -9.36623e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 -1.21392e+02 1.95733e-04 DD step 31542499 load imb.: force 19.2% Step Time Lambda 31542500 630850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97818e+03 1.24650e+04 6.32669e+01 5.96413e+01 -9.08065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55111e+04 -1.53752e+04 -1.26127e+05 3.08627e+04 -9.52640e+04 Temperature Pressure (bar) Constr. rmsd 2.95216e+02 -5.65597e+01 1.88730e-04 DD step 31542999 load imb.: force 20.4% Step Time Lambda 31543000 630860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06208e+03 1.24599e+04 4.59535e+01 7.05494e+01 -9.13389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56964e+04 -1.52882e+04 -1.26685e+05 3.08396e+04 -9.58454e+04 Temperature Pressure (bar) Constr. rmsd 2.94996e+02 -3.38369e+01 1.85642e-04 DD step 31543499 load imb.: force 19.3% Step Time Lambda 31543500 630870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96217e+03 1.23770e+04 5.91483e+01 5.22720e+01 -9.16387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38299e+04 -1.52852e+04 -1.25303e+05 3.13203e+04 -9.39830e+04 Temperature Pressure (bar) Constr. rmsd 2.99594e+02 -1.33342e+02 1.91600e-04 DD step 31543999 load imb.: force 20.7% Step Time Lambda 31544000 630880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07607e+03 1.24386e+04 3.84841e+01 6.75712e+01 -9.11734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55211e+04 -1.52418e+04 -1.26316e+05 3.12214e+04 -9.50943e+04 Temperature Pressure (bar) Constr. rmsd 2.98648e+02 7.87999e+00 2.06172e-04 DD step 31544499 load imb.: force 18.4% Step Time Lambda 31544500 630890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04924e+03 1.22031e+04 6.53589e+01 6.04304e+01 -9.12253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47599e+04 -1.52495e+04 -1.25857e+05 3.13423e+04 -9.45143e+04 Temperature Pressure (bar) Constr. rmsd 2.99805e+02 1.35320e+01 1.95479e-04 DD step 31544999 load imb.: force 19.9% Step Time Lambda 31545000 630900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31178e+03 1.22800e+04 4.63225e+01 5.27484e+01 -9.11995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52566e+04 -1.54795e+04 -1.26245e+05 3.14933e+04 -9.47514e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 -8.15606e+01 1.97153e-04 DD step 31545499 load imb.: force 17.5% Step Time Lambda 31545500 630910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13182e+03 1.26904e+04 4.12800e+01 6.07449e+01 -9.10854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54622e+04 -1.54998e+04 -1.26123e+05 3.09722e+04 -9.51510e+04 Temperature Pressure (bar) Constr. rmsd 2.96264e+02 -5.87097e+01 1.83329e-04 DD step 31545999 load imb.: force 19.1% Step Time Lambda 31546000 630920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99202e+03 1.20140e+04 3.72781e+01 6.65834e+01 -9.15091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40202e+04 -1.50621e+04 -1.25482e+05 3.12229e+04 -9.42587e+04 Temperature Pressure (bar) Constr. rmsd 2.98662e+02 -4.99748e+01 1.85384e-04 DD step 31546499 load imb.: force 17.0% Step Time Lambda 31546500 630930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17752e+03 1.20970e+04 3.23896e+01 6.82297e+01 -9.15187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47971e+04 -1.50894e+04 -1.26030e+05 3.13858e+04 -9.46442e+04 Temperature Pressure (bar) Constr. rmsd 3.00220e+02 5.32030e+00 1.97285e-04 DD step 31546999 load imb.: force 20.2% Step Time Lambda 31547000 630940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04457e+03 1.21283e+04 3.67201e+01 7.33620e+01 -9.11287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46325e+04 -1.51490e+04 -1.25627e+05 3.12517e+04 -9.43755e+04 Temperature Pressure (bar) Constr. rmsd 2.98938e+02 -4.24881e+01 1.91506e-04 DD step 31547499 load imb.: force 20.4% Step Time Lambda 31547500 630950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18471e+03 1.21859e+04 2.99932e+01 4.49010e+01 -9.15617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49368e+04 -1.53803e+04 -1.26433e+05 3.19320e+04 -9.45013e+04 Temperature Pressure (bar) Constr. rmsd 3.05445e+02 1.94238e+01 1.95273e-04 DD step 31547999 load imb.: force 20.1% Step Time Lambda 31548000 630960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10550e+03 1.21354e+04 2.30466e+01 5.61978e+01 -9.13226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50566e+04 -1.51043e+04 -1.26163e+05 3.11765e+04 -9.49868e+04 Temperature Pressure (bar) Constr. rmsd 2.98219e+02 7.37742e+01 2.00882e-04 DD step 31548499 load imb.: force 19.8% Step Time Lambda 31548500 630970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07963e+03 1.20162e+04 3.69467e+01 4.36398e+01 -9.13689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42970e+04 -1.51602e+04 -1.25650e+05 3.15258e+04 -9.41238e+04 Temperature Pressure (bar) Constr. rmsd 3.01560e+02 -7.97718e+01 1.92417e-04 DD step 31548999 load imb.: force 16.6% Step Time Lambda 31549000 630980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14050e+03 1.22538e+04 3.66952e+01 7.72364e+01 -9.11440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49310e+04 -1.52791e+04 -1.25846e+05 3.08549e+04 -9.49910e+04 Temperature Pressure (bar) Constr. rmsd 2.95142e+02 7.65558e+01 2.09435e-04 DD step 31549499 load imb.: force 18.0% Step Time Lambda 31549500 630990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92663e+03 1.22928e+04 4.94899e+01 4.99115e+01 -9.04651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50806e+04 -1.52229e+04 -1.25450e+05 3.14684e+04 -9.39815e+04 Temperature Pressure (bar) Constr. rmsd 3.01010e+02 1.07593e+00 1.90301e-04 DD step 31549999 load imb.: force 18.6% Step Time Lambda 31550000 631000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07332e+03 1.22144e+04 3.48658e+01 5.99845e+01 -9.09930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50503e+04 -1.52369e+04 -1.25898e+05 3.13368e+04 -9.45609e+04 Temperature Pressure (bar) Constr. rmsd 2.99751e+02 -9.02185e+01 1.94184e-04 DD step 31550499 load imb.: force 21.0% Step Time Lambda 31550500 631010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95430e+03 1.22176e+04 4.46925e+01 6.82115e+01 -9.06472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50047e+04 -1.52534e+04 -1.25620e+05 3.15534e+04 -9.40670e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 -6.40121e+01 1.96625e-04 DD step 31550999 load imb.: force 21.7% Step Time Lambda 31551000 631020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18159e+03 1.21552e+04 3.54208e+01 5.53290e+01 -9.15651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44476e+04 -1.52413e+04 -1.25827e+05 3.11628e+04 -9.46637e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 8.95715e+00 1.91945e-04 DD step 31551499 load imb.: force 18.8% Step Time Lambda 31551500 631030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99275e+03 1.22010e+04 3.82456e+01 5.46849e+01 -9.09880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50424e+04 -1.51972e+04 -1.25941e+05 3.13635e+04 -9.45774e+04 Temperature Pressure (bar) Constr. rmsd 3.00007e+02 8.02944e+00 1.99785e-04 DD step 31551999 load imb.: force 19.8% Step Time Lambda 31552000 631040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09204e+03 1.20906e+04 3.64875e+01 6.35812e+01 -9.11817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42157e+04 -1.52623e+04 -1.25377e+05 3.18395e+04 -9.35373e+04 Temperature Pressure (bar) Constr. rmsd 3.04560e+02 6.18710e+01 1.92526e-04 DD step 31552499 load imb.: force 18.9% Step Time Lambda 31552500 631050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07027e+03 1.21104e+04 2.83892e+01 7.43203e+01 -9.13112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49065e+04 -1.52393e+04 -1.26174e+05 3.11599e+04 -9.50136e+04 Temperature Pressure (bar) Constr. rmsd 2.98060e+02 -2.60919e+01 1.85440e-04 DD step 31552999 load imb.: force 19.6% Step Time Lambda 31553000 631060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00305e+03 1.23709e+04 2.71020e+01 5.49320e+01 -9.12760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49264e+04 -1.52292e+04 -1.25976e+05 3.14523e+04 -9.45232e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 -2.83262e+01 1.89458e-04 DD step 31553499 load imb.: force 20.0% Step Time Lambda 31553500 631070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03053e+03 1.24161e+04 5.74515e+01 7.59026e+01 -9.12123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55693e+04 -1.53068e+04 -1.26508e+05 3.10597e+04 -9.54487e+04 Temperature Pressure (bar) Constr. rmsd 2.97101e+02 -2.94452e+01 1.89132e-04 DD step 31553999 load imb.: force 19.1% Step Time Lambda 31554000 631080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13873e+03 1.23950e+04 3.14173e+01 6.14923e+01 -9.10766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48943e+04 -1.53282e+04 -1.25672e+05 3.15685e+04 -9.41039e+04 Temperature Pressure (bar) Constr. rmsd 3.01968e+02 -1.12408e+01 1.98763e-04 DD step 31554499 load imb.: force 20.0% Step Time Lambda 31554500 631090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13067e+03 1.21925e+04 4.17873e+01 6.07374e+01 -9.15865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46058e+04 -1.52406e+04 -1.26007e+05 3.12961e+04 -9.47111e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 -3.25381e+01 1.91568e-04 DD step 31554999 load imb.: force 17.3% Step Time Lambda 31555000 631100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09736e+03 1.21920e+04 4.52002e+01 6.36196e+01 -9.06495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54992e+04 -1.52739e+04 -1.26024e+05 3.13047e+04 -9.47197e+04 Temperature Pressure (bar) Constr. rmsd 2.99445e+02 8.44124e+01 2.03765e-04 DD step 31555499 load imb.: force 18.9% Step Time Lambda 31555500 631110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06732e+03 1.21593e+04 3.74318e+01 5.96432e+01 -9.11154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47369e+04 -1.52459e+04 -1.25775e+05 3.12330e+04 -9.45415e+04 Temperature Pressure (bar) Constr. rmsd 2.98759e+02 -4.78224e+01 1.93480e-04 DD step 31555999 load imb.: force 25.4% Step Time Lambda 31556000 631120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10950e+03 1.23987e+04 3.07817e+01 6.77878e+01 -9.10370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53290e+04 -1.52227e+04 -1.25982e+05 3.07765e+04 -9.52054e+04 Temperature Pressure (bar) Constr. rmsd 2.94392e+02 9.20775e+00 1.86604e-04 DD step 31556499 load imb.: force 19.1% Step Time Lambda 31556500 631130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14299e+03 1.22371e+04 4.24457e+01 5.82537e+01 -9.11851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40825e+04 -1.51532e+04 -1.24940e+05 3.19488e+04 -9.29912e+04 Temperature Pressure (bar) Constr. rmsd 3.05606e+02 -1.19525e+02 1.94296e-04 DD step 31556999 load imb.: force 16.2% Step Time Lambda 31557000 631140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88307e+03 1.23995e+04 3.63069e+01 5.68953e+01 -9.14406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49433e+04 -1.52941e+04 -1.26302e+05 3.12638e+04 -9.50384e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 8.62028e+00 1.92480e-04 DD step 31557499 load imb.: force 17.0% Step Time Lambda 31557500 631150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13584e+03 1.21573e+04 3.23483e+01 4.61418e+01 -9.13460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50463e+04 -1.52260e+04 -1.26247e+05 3.10823e+04 -9.51643e+04 Temperature Pressure (bar) Constr. rmsd 2.97317e+02 3.28137e+00 1.90191e-04 DD step 31557999 load imb.: force 19.3% Step Time Lambda 31558000 631160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40172e+03 1.22174e+04 3.00860e+01 6.58594e+01 -9.18359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49140e+04 -1.54043e+04 -1.26439e+05 3.15906e+04 -9.48485e+04 Temperature Pressure (bar) Constr. rmsd 3.02179e+02 -3.65517e+01 2.02410e-04 DD step 31558499 load imb.: force 20.6% Step Time Lambda 31558500 631170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07097e+03 1.21305e+04 2.87357e+01 4.15926e+01 -9.15923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49642e+04 -1.52378e+04 -1.26522e+05 3.12877e+04 -9.52347e+04 Temperature Pressure (bar) Constr. rmsd 2.99282e+02 4.93585e+01 1.95111e-04 DD step 31558999 load imb.: force 18.0% Step Time Lambda 31559000 631180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91406e+03 1.21956e+04 3.13641e+01 5.62313e+01 -9.15318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44804e+04 -1.52132e+04 -1.26028e+05 3.15223e+04 -9.45058e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 -2.28530e+01 1.89793e-04 DD step 31559499 load imb.: force 16.7% Step Time Lambda 31559500 631190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03902e+03 1.22197e+04 5.74163e+01 9.05326e+01 -9.04598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49212e+04 -1.51902e+04 -1.25165e+05 3.10935e+04 -9.40710e+04 Temperature Pressure (bar) Constr. rmsd 2.97425e+02 1.32608e+01 1.97861e-04 DD step 31559999 load imb.: force 16.9% Step Time Lambda 31560000 631200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95686e+03 1.19655e+04 4.79960e+01 5.90567e+01 -9.08815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44855e+04 -1.50706e+04 -1.25408e+05 3.14208e+04 -9.39875e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 7.43604e+01 1.95039e-04 DD step 31560499 load imb.: force 19.3% Step Time Lambda 31560500 631210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99680e+03 1.23145e+04 3.97339e+01 5.50833e+01 -9.13012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51444e+04 -1.50821e+04 -1.26122e+05 3.11927e+04 -9.49289e+04 Temperature Pressure (bar) Constr. rmsd 2.98374e+02 7.06660e+01 1.98893e-04 DD step 31560999 load imb.: force 18.4% Step Time Lambda 31561000 631220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01033e+03 1.24391e+04 5.44771e+01 5.89068e+01 -9.15553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54224e+04 -1.52413e+04 -1.26656e+05 3.10193e+04 -9.56368e+04 Temperature Pressure (bar) Constr. rmsd 2.96714e+02 2.87867e+01 1.88675e-04 DD step 31561499 load imb.: force 18.5% Step Time Lambda 31561500 631230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02788e+03 1.23378e+04 4.30375e+01 4.58412e+01 -9.09995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50263e+04 -1.52503e+04 -1.25821e+05 3.09928e+04 -9.48286e+04 Temperature Pressure (bar) Constr. rmsd 2.96461e+02 3.30439e+00 1.90403e-04 DD step 31561999 load imb.: force 20.2% Step Time Lambda 31562000 631240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07408e+03 1.22967e+04 3.36263e+01 5.04355e+01 -9.16642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50527e+04 -1.51597e+04 -1.26422e+05 3.12587e+04 -9.51631e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 -1.09920e+02 1.93207e-04 DD step 31562499 load imb.: force 20.9% Step Time Lambda 31562500 631250.00000 0.00000 Writing checkpoint, step 31562500 at Fri Nov 28 09:02:35 2014 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13533e+03 1.23309e+04 7.14596e+01 7.54428e+01 -9.13740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50413e+04 -1.52843e+04 -1.26087e+05 3.12506e+04 -9.48359e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 -8.14161e+01 1.91555e-04 DD step 31562999 load imb.: force 18.7% Step Time Lambda 31563000 631260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18721e+03 1.22368e+04 4.44687e+01 5.14976e+01 -9.16357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48961e+04 -1.52178e+04 -1.26230e+05 3.07320e+04 -9.54977e+04 Temperature Pressure (bar) Constr. rmsd 2.93966e+02 5.24778e+01 1.98173e-04 DD step 31563499 load imb.: force 17.9% Step Time Lambda 31563500 631270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02593e+03 1.21938e+04 4.29389e+01 5.03258e+01 -9.12875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51841e+04 -1.52576e+04 -1.26416e+05 3.16310e+04 -9.47853e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 3.93211e+01 2.06796e-04 DD step 31563999 load imb.: force 17.1% Step Time Lambda 31564000 631280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08135e+03 1.23528e+04 4.89903e+01 5.49047e+01 -9.10888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51419e+04 -1.52796e+04 -1.25972e+05 3.16649e+04 -9.43074e+04 Temperature Pressure (bar) Constr. rmsd 3.02890e+02 -7.40035e+01 1.87400e-04 DD step 31564499 load imb.: force 20.5% Step Time Lambda 31564500 631290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21464e+03 1.23292e+04 4.97794e+01 5.05158e+01 -9.15671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46756e+04 -1.52740e+04 -1.25873e+05 3.17142e+04 -9.41584e+04 Temperature Pressure (bar) Constr. rmsd 3.03362e+02 3.97321e+01 2.04827e-04 DD step 31564999 load imb.: force 19.4% Step Time Lambda 31565000 631300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98897e+03 1.22651e+04 3.99185e+01 4.82159e+01 -9.17454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43391e+04 -1.50768e+04 -1.25819e+05 3.15878e+04 -9.42313e+04 Temperature Pressure (bar) Constr. rmsd 3.02152e+02 -9.75153e+01 2.01568e-04 DD step 31565499 load imb.: force 20.0% Step Time Lambda 31565500 631310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91485e+03 1.21325e+04 3.30477e+01 8.47153e+01 -9.07616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50849e+04 -1.51697e+04 -1.25851e+05 3.11745e+04 -9.46766e+04 Temperature Pressure (bar) Constr. rmsd 2.98199e+02 9.40081e+01 1.87534e-04 DD step 31565999 load imb.: force 19.1% Step Time Lambda 31566000 631320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05328e+03 1.24514e+04 3.20164e+01 7.04328e+01 -9.12496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48928e+04 -1.51728e+04 -1.25708e+05 3.16857e+04 -9.40224e+04 Temperature Pressure (bar) Constr. rmsd 3.03089e+02 1.08581e+02 2.04905e-04 DD step 31566499 load imb.: force 18.1% Step Time Lambda 31566500 631330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01671e+03 1.20810e+04 2.14085e+01 5.87925e+01 -9.15174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44256e+04 -1.49669e+04 -1.25732e+05 3.10999e+04 -9.46320e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 -8.45783e+00 1.99244e-04 DD step 31566999 load imb.: force 18.8% Step Time Lambda 31567000 631340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04904e+03 1.24020e+04 3.81016e+01 5.02751e+01 -9.13249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49313e+04 -1.52255e+04 -1.25942e+05 3.15617e+04 -9.43806e+04 Temperature Pressure (bar) Constr. rmsd 3.01903e+02 -8.31739e+01 2.04969e-04 DD step 31567499 load imb.: force 19.0% Step Time Lambda 31567500 631350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05930e+03 1.24587e+04 2.56352e+01 5.41913e+01 -9.12517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58000e+04 -1.53769e+04 -1.26831e+05 3.14247e+04 -9.54061e+04 Temperature Pressure (bar) Constr. rmsd 3.00593e+02 2.65474e+01 1.93917e-04 DD step 31567999 load imb.: force 19.6% Step Time Lambda 31568000 631360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86082e+03 1.22732e+04 2.73374e+01 6.68549e+01 -9.11700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50803e+04 -1.51751e+04 -1.26197e+05 3.08747e+04 -9.53225e+04 Temperature Pressure (bar) Constr. rmsd 2.95332e+02 -8.21097e+00 1.81048e-04 DD step 31568499 load imb.: force 20.5% Step Time Lambda 31568500 631370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92886e+03 1.22181e+04 3.75742e+01 6.37596e+01 -9.05686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51285e+04 -1.52654e+04 -1.25714e+05 3.12569e+04 -9.44573e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 9.30576e+01 1.92037e-04 DD step 31568999 load imb.: force 20.6% Step Time Lambda 31569000 631380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96174e+03 1.24441e+04 4.23903e+01 4.85265e+01 -9.11538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51768e+04 -1.53120e+04 -1.26146e+05 3.08216e+04 -9.53241e+04 Temperature Pressure (bar) Constr. rmsd 2.94824e+02 3.21583e+00 1.90058e-04 DD step 31569499 load imb.: force 16.8% Step Time Lambda 31569500 631390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04437e+03 1.23267e+04 4.74141e+01 6.12664e+01 -9.12139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49745e+04 -1.53017e+04 -1.26010e+05 3.13564e+04 -9.46541e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 -2.86743e-01 1.91448e-04 DD step 31569999 load imb.: force 19.7% Step Time Lambda 31570000 631400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05108e+03 1.25069e+04 3.59749e+01 5.02018e+01 -9.05467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51223e+04 -1.53763e+04 -1.25401e+05 3.14123e+04 -9.39888e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 6.31014e+01 1.97014e-04 DD step 31570499 load imb.: force 20.3% Step Time Lambda 31570500 631410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93321e+03 1.20881e+04 5.89782e+01 5.51931e+01 -9.07192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46452e+04 -1.51866e+04 -1.25416e+05 3.12178e+04 -9.41977e+04 Temperature Pressure (bar) Constr. rmsd 2.98614e+02 7.31764e+01 1.93099e-04 DD step 31570999 load imb.: force 19.6% Step Time Lambda 31571000 631420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99646e+03 1.19718e+04 4.60003e+01 5.67038e+01 -9.13468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42981e+04 -1.51070e+04 -1.25681e+05 3.20880e+04 -9.35930e+04 Temperature Pressure (bar) Constr. rmsd 3.06937e+02 4.08692e+01 2.00586e-04 DD step 31571499 load imb.: force 18.4% Step Time Lambda 31571500 631430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12336e+03 1.23323e+04 3.15363e+01 5.29030e+01 -9.09381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53878e+04 -1.53380e+04 -1.26124e+05 3.14286e+04 -9.46953e+04 Temperature Pressure (bar) Constr. rmsd 3.00629e+02 2.16259e+01 2.04489e-04 DD step 31571999 load imb.: force 21.6% Step Time Lambda 31572000 631440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01079e+03 1.24452e+04 4.63122e+01 5.69898e+01 -9.10265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52606e+04 -1.53133e+04 -1.26041e+05 3.13958e+04 -9.46454e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 2.34126e+01 1.97320e-04 DD step 31572499 load imb.: force 21.3% Step Time Lambda 31572500 631450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12988e+03 1.21608e+04 2.94592e+01 5.94810e+01 -9.16105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48195e+04 -1.51613e+04 -1.26212e+05 3.16860e+04 -9.45257e+04 Temperature Pressure (bar) Constr. rmsd 3.03092e+02 -2.32402e+00 1.88033e-04 DD step 31572999 load imb.: force 19.7% Step Time Lambda 31573000 631460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05895e+03 1.21078e+04 3.90942e+01 6.38093e+01 -9.13503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52357e+04 -1.53128e+04 -1.26629e+05 3.11323e+04 -9.54968e+04 Temperature Pressure (bar) Constr. rmsd 2.97796e+02 2.58426e+01 2.06793e-04 DD step 31573499 load imb.: force 19.7% Step Time Lambda 31573500 631470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08057e+03 1.22871e+04 4.84573e+01 4.54016e+01 -9.12782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53905e+04 -1.53613e+04 -1.26568e+05 3.13205e+04 -9.52480e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 -1.34386e+01 1.97155e-04 DD step 31573999 load imb.: force 22.1% Step Time Lambda 31574000 631480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08827e+03 1.22825e+04 3.13468e+01 6.75042e+01 -9.14163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51654e+04 -1.53820e+04 -1.26494e+05 3.15448e+04 -9.49493e+04 Temperature Pressure (bar) Constr. rmsd 3.01742e+02 4.91483e+01 2.08354e-04 DD step 31574499 load imb.: force 21.2% Step Time Lambda 31574500 631490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32644e+03 1.22260e+04 2.10205e+01 8.13952e+01 -9.13486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47002e+04 -1.53352e+04 -1.25729e+05 3.15711e+04 -9.41580e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 3.15148e+01 1.88140e-04 DD step 31574999 load imb.: force 19.2% Step Time Lambda 31575000 631500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09629e+03 1.22795e+04 2.61764e+01 5.93968e+01 -9.09633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40716e+04 -1.50699e+04 -1.24643e+05 3.17762e+04 -9.28672e+04 Temperature Pressure (bar) Constr. rmsd 3.03955e+02 -3.24615e+00 2.05650e-04 DD step 31575499 load imb.: force 19.1% Step Time Lambda 31575500 631510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12295e+03 1.23565e+04 4.53491e+01 6.41025e+01 -9.10013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48633e+04 -1.52899e+04 -1.25566e+05 3.11751e+04 -9.43905e+04 Temperature Pressure (bar) Constr. rmsd 2.98205e+02 6.61713e+00 1.97753e-04 DD step 31575999 load imb.: force 17.6% Step Time Lambda 31576000 631520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98128e+03 1.21971e+04 3.36856e+01 5.79604e+01 -9.11894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47985e+04 -1.52071e+04 -1.25925e+05 3.10631e+04 -9.48620e+04 Temperature Pressure (bar) Constr. rmsd 2.97133e+02 -4.72764e+01 1.92517e-04 DD step 31576499 load imb.: force 19.5% Step Time Lambda 31576500 631530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02881e+03 1.22499e+04 5.49606e+01 5.40461e+01 -9.12939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48751e+04 -1.52951e+04 -1.26076e+05 3.11805e+04 -9.48959e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 -1.00128e+02 2.03181e-04 DD step 31576999 load imb.: force 20.9% Step Time Lambda 31577000 631540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04526e+03 1.23040e+04 3.40372e+01 7.44973e+01 -9.11495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48120e+04 -1.52216e+04 -1.25725e+05 3.15490e+04 -9.41764e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 1.04249e+01 1.98639e-04 DD step 31577499 load imb.: force 19.7% Step Time Lambda 31577500 631550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15836e+03 1.25178e+04 4.00167e+01 5.71005e+01 -9.16635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53226e+04 -1.54126e+04 -1.26625e+05 3.13003e+04 -9.53251e+04 Temperature Pressure (bar) Constr. rmsd 2.99403e+02 3.32467e+01 2.03663e-04 DD step 31577999 load imb.: force 21.5% Step Time Lambda 31578000 631560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95354e+03 1.22923e+04 3.87588e+01 6.64828e+01 -9.16208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44906e+04 -1.51842e+04 -1.25944e+05 3.14112e+04 -9.45332e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 1.45629e+01 2.02195e-04 DD step 31578499 load imb.: force 20.5% Step Time Lambda 31578500 631570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10236e+03 1.22471e+04 3.24144e+01 5.40990e+01 -9.11259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48933e+04 -1.53390e+04 -1.25922e+05 3.15978e+04 -9.43245e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 -5.93466e+01 1.99523e-04 DD step 31578999 load imb.: force 21.6% Step Time Lambda 31579000 631580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01088e+03 1.23347e+04 2.88592e+01 7.91507e+01 -9.10899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53086e+04 -1.53530e+04 -1.26298e+05 3.17193e+04 -9.45786e+04 Temperature Pressure (bar) Constr. rmsd 3.03410e+02 -8.88647e+01 2.05833e-04 DD step 31579499 load imb.: force 23.1% Step Time Lambda 31579500 631590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10993e+03 1.24495e+04 4.24739e+01 5.38902e+01 -9.11725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47568e+04 -1.53871e+04 -1.25661e+05 3.14488e+04 -9.42119e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 -1.18899e+01 1.93884e-04 DD step 31579999 load imb.: force 21.3% Step Time Lambda 31580000 631600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85282e+03 1.22805e+04 3.12953e+01 5.75581e+01 -9.09295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45614e+04 -1.50747e+04 -1.25343e+05 3.17983e+04 -9.35451e+04 Temperature Pressure (bar) Constr. rmsd 3.04167e+02 -1.72873e+01 1.96718e-04 DD step 31580499 load imb.: force 19.2% Step Time Lambda 31580500 631610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05866e+03 1.24599e+04 3.16580e+01 4.96295e+01 -9.08577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55819e+04 -1.53030e+04 -1.26143e+05 3.12346e+04 -9.49082e+04 Temperature Pressure (bar) Constr. rmsd 2.98774e+02 1.13402e+01 2.08300e-04 DD step 31580999 load imb.: force 19.3% Step Time Lambda 31581000 631620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17062e+03 1.24016e+04 3.31354e+01 5.87413e+01 -9.05511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52946e+04 -1.52459e+04 -1.25428e+05 3.13960e+04 -9.40316e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 9.02928e+01 1.96056e-04 DD step 31581499 load imb.: force 18.5% Step Time Lambda 31581500 631630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16852e+03 1.22207e+04 3.66835e+01 7.78655e+01 -9.15301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45260e+04 -1.53641e+04 -1.25916e+05 3.12324e+04 -9.46840e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 1.76618e+01 1.90572e-04 DD step 31581999 load imb.: force 24.2% Step Time Lambda 31582000 631640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08307e+03 1.21910e+04 3.92866e+01 6.45779e+01 -9.12506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49697e+04 -1.52579e+04 -1.26100e+05 3.12799e+04 -9.48204e+04 Temperature Pressure (bar) Constr. rmsd 2.99208e+02 1.64263e+01 1.93137e-04 DD step 31582499 load imb.: force 21.4% Step Time Lambda 31582500 631650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09647e+03 1.22394e+04 3.01258e+01 7.00026e+01 -9.10770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47190e+04 -1.53596e+04 -1.25720e+05 3.08446e+04 -9.48751e+04 Temperature Pressure (bar) Constr. rmsd 2.95043e+02 1.24853e+01 2.01808e-04 DD step 31582999 load imb.: force 18.9% Step Time Lambda 31583000 631660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14381e+03 1.24467e+04 3.92664e+01 8.91317e+01 -9.17285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54827e+04 -1.53937e+04 -1.26886e+05 3.15494e+04 -9.53366e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 -5.84317e+01 2.04993e-04 DD step 31583499 load imb.: force 17.3% Step Time Lambda 31583500 631670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04202e+03 1.20983e+04 4.96714e+01 6.72365e+01 -9.12004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45311e+04 -1.52140e+04 -1.25688e+05 3.12153e+04 -9.44730e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 3.86220e+01 1.97058e-04 DD step 31583999 load imb.: force 17.6% Step Time Lambda 31584000 631680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16696e+03 1.22190e+04 3.69519e+01 5.64024e+01 -9.10713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50914e+04 -1.52867e+04 -1.25970e+05 3.21900e+04 -9.37800e+04 Temperature Pressure (bar) Constr. rmsd 3.07913e+02 7.17502e+01 2.00559e-04 DD step 31584499 load imb.: force 22.5% Step Time Lambda 31584500 631690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00603e+03 1.24169e+04 2.80508e+01 7.79121e+01 -9.07629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55386e+04 -1.52963e+04 -1.26069e+05 3.12754e+04 -9.47936e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -6.23027e+01 1.99932e-04 DD step 31584999 load imb.: force 22.4% Step Time Lambda 31585000 631700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95333e+03 1.19718e+04 3.59810e+01 7.86828e+01 -9.10667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44182e+04 -1.51559e+04 -1.25601e+05 3.12404e+04 -9.43606e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 1.58485e+01 2.01007e-04 DD step 31585499 load imb.: force 22.9% Step Time Lambda 31585500 631710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98187e+03 1.22706e+04 3.90790e+01 7.12977e+01 -9.12202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49215e+04 -1.52749e+04 -1.26054e+05 3.14005e+04 -9.46531e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -8.03912e+01 1.85323e-04 DD step 31585999 load imb.: force 18.4% Step Time Lambda 31586000 631720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01486e+03 1.23406e+04 4.33897e+01 8.92772e+01 -9.08444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53251e+04 -1.53642e+04 -1.26046e+05 3.11311e+04 -9.49145e+04 Temperature Pressure (bar) Constr. rmsd 2.97784e+02 -7.30983e+01 1.96675e-04 DD step 31586499 load imb.: force 18.3% Step Time Lambda 31586500 631730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19645e+03 1.22951e+04 3.01955e+01 6.60118e+01 -9.10950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50666e+04 -1.53174e+04 -1.25891e+05 3.09642e+04 -9.49271e+04 Temperature Pressure (bar) Constr. rmsd 2.96188e+02 -1.26926e+01 1.97839e-04 DD step 31586999 load imb.: force 20.6% Step Time Lambda 31587000 631740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10475e+03 1.23925e+04 2.68145e+01 8.78173e+01 -9.15076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49657e+04 -1.53545e+04 -1.26216e+05 3.10614e+04 -9.51545e+04 Temperature Pressure (bar) Constr. rmsd 2.97117e+02 -4.42264e+01 1.97739e-04 DD step 31587499 load imb.: force 19.0% Step Time Lambda 31587500 631750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22916e+03 1.23017e+04 2.56432e+01 5.98863e+01 -9.12503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50392e+04 -1.53727e+04 -1.26046e+05 3.11545e+04 -9.48912e+04 Temperature Pressure (bar) Constr. rmsd 2.98008e+02 -3.97903e+01 1.95262e-04 DD step 31587999 load imb.: force 20.0% Step Time Lambda 31588000 631760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09822e+03 1.21066e+04 3.12001e+01 5.10723e+01 -9.14462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44546e+04 -1.52521e+04 -1.25866e+05 3.19476e+04 -9.39181e+04 Temperature Pressure (bar) Constr. rmsd 3.05594e+02 8.05655e+01 1.97389e-04 DD step 31588499 load imb.: force 17.8% Step Time Lambda 31588500 631770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94989e+03 1.19550e+04 4.65967e+01 5.60881e+01 -9.13451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42373e+04 -1.52670e+04 -1.25842e+05 3.11899e+04 -9.46519e+04 Temperature Pressure (bar) Constr. rmsd 2.98347e+02 -7.54684e+01 2.02775e-04 DD step 31588999 load imb.: force 20.3% Step Time Lambda 31589000 631780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11012e+03 1.22860e+04 3.18860e+01 7.30858e+01 -9.11389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45757e+04 -1.53015e+04 -1.25515e+05 3.15094e+04 -9.40057e+04 Temperature Pressure (bar) Constr. rmsd 3.01403e+02 -9.45686e+01 2.01188e-04 DD step 31589499 load imb.: force 19.6% Step Time Lambda 31589500 631790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29478e+03 1.25902e+04 3.87834e+01 5.67848e+01 -9.12173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56607e+04 -1.56200e+04 -1.26517e+05 3.11281e+04 -9.53893e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 1.99851e+01 2.11013e-04 DD step 31589999 load imb.: force 20.9% Step Time Lambda 31590000 631800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13365e+03 1.22275e+04 3.87977e+01 4.78383e+01 -9.12167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45746e+04 -1.52186e+04 -1.25562e+05 3.12676e+04 -9.42944e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 1.98781e+01 1.87236e-04 DD step 31590499 load imb.: force 17.5% Step Time Lambda 31590500 631810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93991e+03 1.21191e+04 3.16196e+01 6.16992e+01 -9.08652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43527e+04 -1.51251e+04 -1.25191e+05 3.10250e+04 -9.41658e+04 Temperature Pressure (bar) Constr. rmsd 2.96769e+02 -1.46898e+02 1.86725e-04 DD step 31590999 load imb.: force 21.9% Step Time Lambda 31591000 631820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06258e+03 1.22946e+04 4.77617e+01 5.80065e+01 -9.13945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51271e+04 -1.53040e+04 -1.26363e+05 3.12050e+04 -9.51576e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 8.46694e-02 1.81319e-04 DD step 31591499 load imb.: force 19.6% Step Time Lambda 31591500 631830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87845e+03 1.24482e+04 3.59882e+01 6.26853e+01 -9.15717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49994e+04 -1.53246e+04 -1.26470e+05 3.19460e+04 -9.45244e+04 Temperature Pressure (bar) Constr. rmsd 3.05579e+02 1.85779e+00 1.92811e-04 DD step 31591999 load imb.: force 22.9% Step Time Lambda 31592000 631840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91145e+03 1.26324e+04 4.08015e+01 4.54442e+01 -9.14332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53610e+04 -1.54143e+04 -1.26578e+05 3.13413e+04 -9.52369e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 5.16933e+01 2.04520e-04 DD step 31592499 load imb.: force 18.4% Step Time Lambda 31592500 631850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96059e+03 1.20555e+04 2.43044e+01 5.97162e+01 -9.05978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42404e+04 -1.51040e+04 -1.24842e+05 3.13191e+04 -9.35229e+04 Temperature Pressure (bar) Constr. rmsd 2.99582e+02 -1.49883e+01 1.83853e-04 DD step 31592999 load imb.: force 19.8% Step Time Lambda 31593000 631860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08563e+03 1.21898e+04 2.96269e+01 7.30889e+01 -9.12972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52279e+04 -1.53181e+04 -1.26465e+05 3.15129e+04 -9.49521e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 -3.78172e+01 2.03936e-04 DD step 31593499 load imb.: force 19.8% Step Time Lambda 31593500 631870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14643e+03 1.20653e+04 3.11392e+01 5.57564e+01 -9.12374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43207e+04 -1.52309e+04 -1.25490e+05 3.14228e+04 -9.40676e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 2.05979e+01 1.93798e-04 DD step 31593999 load imb.: force 22.2% Step Time Lambda 31594000 631880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18128e+03 1.21899e+04 4.16920e+01 6.59410e+01 -9.16802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44824e+04 -1.53369e+04 -1.26021e+05 3.13692e+04 -9.46515e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 -4.39613e+01 2.03782e-04 DD step 31594499 load imb.: force 20.5% Step Time Lambda 31594500 631890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11316e+03 1.22300e+04 4.78107e+01 5.35975e+01 -9.08591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50762e+04 -1.52890e+04 -1.25780e+05 3.11474e+04 -9.46324e+04 Temperature Pressure (bar) Constr. rmsd 2.97940e+02 -3.47593e+01 1.87933e-04 DD step 31594999 load imb.: force 19.3% Step Time Lambda 31595000 631900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07194e+03 1.24078e+04 4.83899e+01 6.96061e+01 -9.10004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49785e+04 -1.52786e+04 -1.25660e+05 3.09379e+04 -9.47219e+04 Temperature Pressure (bar) Constr. rmsd 2.95936e+02 -5.29992e+01 1.90186e-04 DD step 31595499 load imb.: force 21.3% Step Time Lambda 31595500 631910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01463e+03 1.22348e+04 2.55465e+01 5.20104e+01 -9.16025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43563e+04 -1.51137e+04 -1.25745e+05 3.15080e+04 -9.42374e+04 Temperature Pressure (bar) Constr. rmsd 3.01390e+02 1.12670e+02 1.95725e-04 DD step 31595999 load imb.: force 20.4% Step Time Lambda 31596000 631920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10732e+03 1.22595e+04 3.64764e+01 6.29594e+01 -9.09632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51612e+04 -1.52150e+04 -1.25873e+05 3.15191e+04 -9.43540e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 3.91855e+01 1.98507e-04 DD step 31596499 load imb.: force 21.8% Step Time Lambda 31596500 631930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24418e+03 1.22610e+04 3.91089e+01 4.70500e+01 -9.14158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48141e+04 -1.52638e+04 -1.25902e+05 3.08482e+04 -9.50542e+04 Temperature Pressure (bar) Constr. rmsd 2.95078e+02 -6.98690e+01 1.82476e-04 DD step 31596999 load imb.: force 18.0% Step Time Lambda 31597000 631940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09287e+03 1.23198e+04 4.44487e+01 5.75780e+01 -9.07431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48850e+04 -1.52148e+04 -1.25328e+05 3.21228e+04 -9.32054e+04 Temperature Pressure (bar) Constr. rmsd 3.07270e+02 8.49297e+01 1.90825e-04 DD step 31597499 load imb.: force 18.8% Step Time Lambda 31597500 631950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11798e+03 1.22921e+04 3.97440e+01 5.17440e+01 -9.12242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50109e+04 -1.52846e+04 -1.26018e+05 3.13088e+04 -9.47093e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 5.61324e+01 2.15545e-04 DD step 31597999 load imb.: force 21.5% Step Time Lambda 31598000 631960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01299e+03 1.23182e+04 4.18837e+01 6.47026e+01 -9.11199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51351e+04 -1.53016e+04 -1.26119e+05 3.14164e+04 -9.47025e+04 Temperature Pressure (bar) Constr. rmsd 3.00513e+02 -1.76382e+01 2.11155e-04 DD step 31598499 load imb.: force 19.0% Step Time Lambda 31598500 631970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01115e+03 1.22872e+04 4.11516e+01 5.32399e+01 -9.17271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46945e+04 -1.52153e+04 -1.26244e+05 3.07938e+04 -9.54503e+04 Temperature Pressure (bar) Constr. rmsd 2.94558e+02 -4.98212e+01 1.92728e-04 DD step 31598999 load imb.: force 18.3% Step Time Lambda 31599000 631980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06170e+03 1.22976e+04 3.54481e+01 6.57547e+01 -9.17228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46917e+04 -1.52510e+04 -1.26205e+05 3.09157e+04 -9.52894e+04 Temperature Pressure (bar) Constr. rmsd 2.95723e+02 -2.75843e-01 1.95703e-04 DD step 31599499 load imb.: force 18.4% Step Time Lambda 31599500 631990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95216e+03 1.23180e+04 6.01637e+01 5.82095e+01 -9.12930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47261e+04 -1.52421e+04 -1.25873e+05 3.14839e+04 -9.43887e+04 Temperature Pressure (bar) Constr. rmsd 3.01159e+02 4.37608e+01 1.91989e-04 DD step 31599999 load imb.: force 19.5% Step Time Lambda 31600000 632000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95301e+03 1.22876e+04 5.03569e+01 4.88989e+01 -9.04510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46455e+04 -1.51718e+04 -1.24928e+05 3.14328e+04 -9.34957e+04 Temperature Pressure (bar) Constr. rmsd 3.00670e+02 1.74266e+01 1.91300e-04 DD step 31600499 load imb.: force 19.3% Step Time Lambda 31600500 632010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17572e+03 1.24566e+04 3.61059e+01 4.07580e+01 -9.11677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52171e+04 -1.54543e+04 -1.26130e+05 3.19248e+04 -9.42052e+04 Temperature Pressure (bar) Constr. rmsd 3.05377e+02 -6.22795e+01 1.83899e-04 DD step 31600999 load imb.: force 21.3% Step Time Lambda 31601000 632020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05291e+03 1.22793e+04 1.93202e+01 5.41685e+01 -9.05140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48510e+04 -1.52662e+04 -1.25226e+05 3.12017e+04 -9.40240e+04 Temperature Pressure (bar) Constr. rmsd 2.98459e+02 3.35717e+00 1.90930e-04 DD step 31601499 load imb.: force 22.5% Step Time Lambda 31601500 632030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25130e+03 1.23211e+04 4.11034e+01 4.06783e+01 -9.10795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51987e+04 -1.54086e+04 -1.26033e+05 3.22419e+04 -9.37907e+04 Temperature Pressure (bar) Constr. rmsd 3.08410e+02 -3.78420e+01 2.06609e-04 DD step 31601999 load imb.: force 23.1% Step Time Lambda 31602000 632040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01553e+03 1.23019e+04 4.50611e+01 5.18014e+01 -9.07900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50033e+04 -1.51888e+04 -1.25568e+05 3.16251e+04 -9.39427e+04 Temperature Pressure (bar) Constr. rmsd 3.02509e+02 8.17915e+00 1.99979e-04 DD step 31602499 load imb.: force 19.0% Step Time Lambda 31602500 632050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06759e+03 1.22830e+04 3.07088e+01 6.83662e+01 -9.16015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46162e+04 -1.52747e+04 -1.26043e+05 3.18817e+04 -9.41610e+04 Temperature Pressure (bar) Constr. rmsd 3.04964e+02 3.40149e+00 2.05216e-04 DD step 31602999 load imb.: force 20.3% Step Time Lambda 31603000 632060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02499e+03 1.22089e+04 3.41778e+01 5.04719e+01 -9.06153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54843e+04 -1.53324e+04 -1.26113e+05 3.11713e+04 -9.49422e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 5.90462e+00 1.93377e-04 DD step 31603499 load imb.: force 19.9% Step Time Lambda 31603500 632070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04532e+03 1.23921e+04 4.00131e+01 5.68268e+01 -9.11879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53370e+04 -1.52835e+04 -1.26274e+05 3.13610e+04 -9.49132e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 4.23676e+01 2.00707e-04 DD step 31603999 load imb.: force 18.6% Step Time Lambda 31604000 632080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10724e+03 1.21276e+04 4.35619e+01 7.33270e+01 -9.14688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47949e+04 -1.51882e+04 -1.26100e+05 3.09481e+04 -9.51521e+04 Temperature Pressure (bar) Constr. rmsd 2.96033e+02 3.14269e+01 1.99751e-04 DD step 31604499 load imb.: force 16.8% Step Time Lambda 31604500 632090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14966e+03 1.21817e+04 4.62748e+01 8.16570e+01 -9.11380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47364e+04 -1.53526e+04 -1.25768e+05 3.13290e+04 -9.44387e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 2.96912e+01 1.92647e-04 DD step 31604999 load imb.: force 19.0% Step Time Lambda 31605000 632100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02998e+03 1.20960e+04 2.70855e+01 5.29635e+01 -9.12450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43954e+04 -1.50346e+04 -1.25469e+05 3.12053e+04 -9.42636e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 8.25500e+01 1.98872e-04 DD step 31605499 load imb.: force 18.4% Step Time Lambda 31605500 632110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18046e+03 1.19558e+04 3.66003e+01 8.92364e+01 -9.09441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51104e+04 -1.52461e+04 -1.26038e+05 3.12401e+04 -9.47983e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 2.94265e+00 1.87305e-04 DD step 31605999 load imb.: force 19.6% Step Time Lambda 31606000 632120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18462e+03 1.25742e+04 2.88288e+01 6.01576e+01 -9.12036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48638e+04 -1.54774e+04 -1.25697e+05 3.12245e+04 -9.44725e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 -6.65983e+01 1.93442e-04 DD step 31606499 load imb.: force 20.7% Step Time Lambda 31606500 632130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01215e+03 1.24573e+04 2.95853e+01 6.77714e+01 -9.07282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50684e+04 -1.53702e+04 -1.25600e+05 3.15619e+04 -9.40381e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 8.33657e+01 1.95006e-04 DD step 31606999 load imb.: force 21.6% Step Time Lambda 31607000 632140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36540e+03 1.22800e+04 2.97965e+01 4.78254e+01 -9.08936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48098e+04 -1.53591e+04 -1.25340e+05 3.15720e+04 -9.37676e+04 Temperature Pressure (bar) Constr. rmsd 3.02002e+02 -4.82193e+01 1.95547e-04 DD step 31607499 load imb.: force 17.2% Step Time Lambda 31607500 632150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14869e+03 1.23421e+04 3.49533e+01 6.41296e+01 -9.14271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46233e+04 -1.52551e+04 -1.25716e+05 3.15203e+04 -9.41954e+04 Temperature Pressure (bar) Constr. rmsd 3.01507e+02 3.41749e+00 1.96750e-04 DD step 31607999 load imb.: force 21.1% Step Time Lambda 31608000 632160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14780e+03 1.20206e+04 3.92869e+01 8.61245e+01 -9.09939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50086e+04 -1.51936e+04 -1.25902e+05 3.11689e+04 -9.47334e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 5.53677e+01 1.90182e-04 DD step 31608499 load imb.: force 19.9% Step Time Lambda 31608500 632170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01112e+03 1.24066e+04 3.89552e+01 6.39238e+01 -9.10388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53356e+04 -1.53482e+04 -1.26202e+05 3.11016e+04 -9.51003e+04 Temperature Pressure (bar) Constr. rmsd 2.97502e+02 1.41953e+02 1.88163e-04 DD step 31608999 load imb.: force 20.4% Step Time Lambda 31609000 632180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95780e+03 1.22225e+04 3.84787e+01 5.08868e+01 -9.06541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51876e+04 -1.52112e+04 -1.25783e+05 3.19729e+04 -9.38104e+04 Temperature Pressure (bar) Constr. rmsd 3.05836e+02 -3.79373e+00 1.91968e-04 DD step 31609499 load imb.: force 19.8% Step Time Lambda 31609500 632190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94637e+03 1.21419e+04 3.18933e+01 6.08242e+01 -9.06768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48604e+04 -1.51466e+04 -1.25503e+05 3.10555e+04 -9.44473e+04 Temperature Pressure (bar) Constr. rmsd 2.97061e+02 1.97573e+01 1.96908e-04 DD step 31609999 load imb.: force 19.6% Step Time Lambda 31610000 632200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91014e+03 1.23417e+04 3.33540e+01 5.93971e+01 -9.04966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54361e+04 -1.53152e+04 -1.25903e+05 3.14599e+04 -9.44435e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 -3.43943e+01 1.96782e-04 DD step 31610499 load imb.: force 22.3% Step Time Lambda 31610500 632210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00574e+03 1.23987e+04 3.58875e+01 6.34629e+01 -9.08472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50298e+04 -1.52409e+04 -1.25614e+05 3.19779e+04 -9.36361e+04 Temperature Pressure (bar) Constr. rmsd 3.05884e+02 -8.41100e+00 1.95990e-04 DD step 31610999 load imb.: force 19.1% Step Time Lambda 31611000 632220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95305e+03 1.24334e+04 5.37674e+01 6.09469e+01 -9.07290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52059e+04 -1.51987e+04 -1.25632e+05 3.10306e+04 -9.46017e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 -7.20451e+01 1.84341e-04 DD step 31611499 load imb.: force 20.0% Step Time Lambda 31611500 632230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23140e+03 1.22283e+04 3.68067e+01 5.28906e+01 -9.13366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45290e+04 -1.53449e+04 -1.25661e+05 3.13162e+04 -9.43448e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 -9.12627e+01 1.86926e-04 DD step 31611999 load imb.: force 19.9% Step Time Lambda 31612000 632240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16122e+03 1.21994e+04 5.77444e+01 6.02732e+01 -9.12011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44521e+04 -1.52839e+04 -1.25458e+05 3.09999e+04 -9.44585e+04 Temperature Pressure (bar) Constr. rmsd 2.96529e+02 5.32653e+01 1.91745e-04 DD step 31612499 load imb.: force 17.9% Step Time Lambda 31612500 632250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05145e+03 1.23153e+04 3.38200e+01 6.14111e+01 -9.13869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53033e+04 -1.53008e+04 -1.26529e+05 3.14687e+04 -9.50603e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 3.76034e+01 2.07969e-04 DD step 31612999 load imb.: force 21.8% Step Time Lambda 31613000 632260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05917e+03 1.23212e+04 3.06424e+01 6.53078e+01 -9.13005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50925e+04 -1.53173e+04 -1.26234e+05 3.09216e+04 -9.53124e+04 Temperature Pressure (bar) Constr. rmsd 2.95780e+02 1.99271e+01 1.97914e-04 DD step 31613499 load imb.: force 20.8% Step Time Lambda 31613500 632270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04859e+03 1.22885e+04 2.86589e+01 4.52119e+01 -9.09431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45405e+04 -1.53043e+04 -1.25377e+05 3.15266e+04 -9.38503e+04 Temperature Pressure (bar) Constr. rmsd 3.01568e+02 7.87123e+01 1.97581e-04 DD step 31613999 load imb.: force 19.7% Step Time Lambda 31614000 632280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96831e+03 1.22867e+04 3.03720e+01 5.58298e+01 -9.11246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55283e+04 -1.53592e+04 -1.26671e+05 3.09889e+04 -9.56820e+04 Temperature Pressure (bar) Constr. rmsd 2.96424e+02 -1.20416e+01 1.90870e-04 DD step 31614499 load imb.: force 20.1% Step Time Lambda 31614500 632290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91370e+03 1.21214e+04 3.40134e+01 7.03679e+01 -9.11697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40053e+04 -1.51790e+04 -1.25215e+05 3.09959e+04 -9.42187e+04 Temperature Pressure (bar) Constr. rmsd 2.96491e+02 2.28648e+01 1.96880e-04 DD step 31614999 load imb.: force 18.6% Step Time Lambda 31615000 632300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13648e+03 1.23843e+04 3.28307e+01 5.46798e+01 -9.16858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52610e+04 -1.53395e+04 -1.26678e+05 3.16941e+04 -9.49840e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 1.01337e+02 2.12672e-04 DD step 31615499 load imb.: force 20.9% Step Time Lambda 31615500 632310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97077e+03 1.20964e+04 3.99839e+01 8.32997e+01 -9.07395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52015e+04 -1.52381e+04 -1.25989e+05 3.14152e+04 -9.45735e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 -8.47612e+01 1.86598e-04 DD step 31615999 load imb.: force 22.0% Step Time Lambda 31616000 632320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12030e+03 1.24289e+04 3.34513e+01 5.22307e+01 -9.15210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51763e+04 -1.53595e+04 -1.26422e+05 3.15649e+04 -9.48571e+04 Temperature Pressure (bar) Constr. rmsd 3.01934e+02 -3.18602e+01 1.78716e-04 DD step 31616499 load imb.: force 23.9% Step Time Lambda 31616500 632330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95772e+03 1.22283e+04 3.45692e+01 4.78901e+01 -9.15011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48654e+04 -1.51451e+04 -1.26243e+05 3.13696e+04 -9.48735e+04 Temperature Pressure (bar) Constr. rmsd 3.00065e+02 -2.41148e+01 1.96739e-04 DD step 31616999 load imb.: force 22.4% Step Time Lambda 31617000 632340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15992e+03 1.20605e+04 2.99160e+01 5.87284e+01 -9.07096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48724e+04 -1.53024e+04 -1.25575e+05 3.08634e+04 -9.47120e+04 Temperature Pressure (bar) Constr. rmsd 2.95223e+02 4.59257e+01 2.01180e-04 DD step 31617499 load imb.: force 22.9% Step Time Lambda 31617500 632350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84452e+03 1.23021e+04 3.52067e+01 7.22875e+01 -9.10618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47903e+04 -1.53453e+04 -1.25943e+05 3.15292e+04 -9.44140e+04 Temperature Pressure (bar) Constr. rmsd 3.01592e+02 1.28332e+01 1.96551e-04 DD step 31617999 load imb.: force 19.4% Step Time Lambda 31618000 632360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06326e+03 1.22857e+04 4.05187e+01 5.56127e+01 -9.14308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50378e+04 -1.52832e+04 -1.26307e+05 3.13568e+04 -9.49498e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 -1.53853e+01 1.91629e-04 DD step 31618499 load imb.: force 20.4% Step Time Lambda 31618500 632370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97464e+03 1.22229e+04 2.17184e+01 5.40638e+01 -9.10419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52237e+04 -1.52355e+04 -1.26228e+05 3.14112e+04 -9.48166e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 -4.15981e+01 2.03110e-04 DD step 31618999 load imb.: force 17.9% Step Time Lambda 31619000 632380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19145e+03 1.21224e+04 4.52105e+01 8.43285e+01 -9.10242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43278e+04 -1.52290e+04 -1.25138e+05 3.14592e+04 -9.36785e+04 Temperature Pressure (bar) Constr. rmsd 3.00922e+02 5.86864e+01 2.03940e-04 DD step 31619499 load imb.: force 20.6% Step Time Lambda 31619500 632390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31861e+03 1.24676e+04 2.22793e+01 7.68301e+01 -9.15468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51520e+04 -1.54387e+04 -1.26252e+05 3.06320e+04 -9.56201e+04 Temperature Pressure (bar) Constr. rmsd 2.93010e+02 2.51343e+01 1.90350e-04 DD step 31619999 load imb.: force 20.1% Step Time Lambda 31620000 632400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30783e+03 1.21330e+04 4.29075e+01 5.12614e+01 -9.11018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48631e+04 -1.52321e+04 -1.25662e+05 3.18237e+04 -9.38383e+04 Temperature Pressure (bar) Constr. rmsd 3.04409e+02 -4.24758e+01 2.01111e-04 DD step 31620499 load imb.: force 21.0% Step Time Lambda 31620500 632410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17253e+03 1.20427e+04 3.95407e+01 7.17665e+01 -9.09745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52026e+04 -1.52291e+04 -1.26080e+05 3.15193e+04 -9.45603e+04 Temperature Pressure (bar) Constr. rmsd 3.01497e+02 -3.52654e+01 1.94580e-04 DD step 31620999 load imb.: force 18.5% Step Time Lambda 31621000 632420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29001e+03 1.22881e+04 4.04214e+01 9.22711e+01 -9.10604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50915e+04 -1.53599e+04 -1.25801e+05 3.13200e+04 -9.44810e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 4.42174e+01 1.99330e-04 DD step 31621499 load imb.: force 20.4% Step Time Lambda 31621500 632430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06772e+03 1.23862e+04 2.98902e+01 5.32876e+01 -9.13060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54618e+04 -1.52920e+04 -1.26523e+05 3.12807e+04 -9.52420e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 -6.08573e+01 2.03207e-04 DD step 31621999 load imb.: force 20.4% Step Time Lambda 31622000 632440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06204e+03 1.22443e+04 3.27889e+01 5.35334e+01 -9.09560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44852e+04 -1.50806e+04 -1.25129e+05 3.11442e+04 -9.39850e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 8.43334e+01 1.91465e-04 DD step 31622499 load imb.: force 19.4% Step Time Lambda 31622500 632450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96653e+03 1.22257e+04 1.74254e+01 5.36013e+01 -9.09756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48342e+04 -1.52009e+04 -1.25747e+05 3.12626e+04 -9.44849e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 5.24003e+01 1.93985e-04 DD step 31622999 load imb.: force 19.4% Step Time Lambda 31623000 632460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00704e+03 1.21833e+04 3.20328e+01 3.60031e+01 -9.05609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47538e+04 -1.52251e+04 -1.25281e+05 3.09985e+04 -9.42830e+04 Temperature Pressure (bar) Constr. rmsd 2.96515e+02 -2.28412e+01 2.01424e-04 DD step 31623499 load imb.: force 18.3% Step Time Lambda 31623500 632470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96896e+03 1.24092e+04 6.70828e+01 6.10618e+01 -9.14104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54283e+04 -1.52569e+04 -1.26589e+05 3.17596e+04 -9.48297e+04 Temperature Pressure (bar) Constr. rmsd 3.03796e+02 4.68377e+01 2.09992e-04 DD step 31623999 load imb.: force 22.4% Step Time Lambda 31624000 632480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88875e+03 1.25145e+04 4.54412e+01 4.57241e+01 -9.14762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52159e+04 -1.53027e+04 -1.26500e+05 3.10815e+04 -9.54189e+04 Temperature Pressure (bar) Constr. rmsd 2.97310e+02 -4.79488e+00 1.94458e-04 DD step 31624499 load imb.: force 21.1% Step Time Lambda 31624500 632490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11676e+03 1.21867e+04 2.85952e+01 6.69534e+01 -9.08233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51240e+04 -1.51476e+04 -1.25696e+05 3.09469e+04 -9.47489e+04 Temperature Pressure (bar) Constr. rmsd 2.96022e+02 1.33584e+01 1.89277e-04 DD step 31624999 load imb.: force 19.5% Step Time Lambda 31625000 632500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04731e+03 1.21836e+04 3.37609e+01 4.93696e+01 -9.16291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44065e+04 -1.52335e+04 -1.25955e+05 3.20008e+04 -9.39543e+04 Temperature Pressure (bar) Constr. rmsd 3.06103e+02 3.24005e+01 1.95310e-04 DD step 31625499 load imb.: force 21.3% Step Time Lambda 31625500 632510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12116e+03 1.24665e+04 3.82867e+01 5.30536e+01 -9.10595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48875e+04 -1.53133e+04 -1.25581e+05 3.13683e+04 -9.42129e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 3.10431e+00 1.91598e-04 DD step 31625999 load imb.: force 17.9% Step Time Lambda 31626000 632520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07656e+03 1.22824e+04 4.41346e+01 7.96283e+01 -9.12209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49120e+04 -1.52710e+04 -1.25921e+05 3.14410e+04 -9.44802e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 -3.71452e+00 2.00618e-04 DD step 31626499 load imb.: force 18.5% Step Time Lambda 31626500 632530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05928e+03 1.22358e+04 4.74094e+01 6.42405e+01 -9.15122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43797e+04 -1.52672e+04 -1.25752e+05 3.08235e+04 -9.49290e+04 Temperature Pressure (bar) Constr. rmsd 2.94841e+02 -4.02926e+01 1.90120e-04 DD step 31626999 load imb.: force 18.6% Step Time Lambda 31627000 632540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02912e+03 1.23270e+04 4.08262e+01 5.19135e+01 -9.12914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48055e+04 -1.53164e+04 -1.25964e+05 3.14864e+04 -9.44780e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 -6.25529e+01 1.93634e-04 DD step 31627499 load imb.: force 17.6% Step Time Lambda 31627500 632550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14918e+03 1.22158e+04 2.50370e+01 7.12228e+01 -9.11697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48300e+04 -1.54519e+04 -1.25990e+05 3.14448e+04 -9.45456e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 6.26648e+01 2.05365e-04 DD step 31627999 load imb.: force 18.8% Step Time Lambda 31628000 632560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99315e+03 1.22144e+04 4.25017e+01 6.31035e+01 -9.13298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41005e+04 -1.51189e+04 -1.25236e+05 3.18070e+04 -9.34291e+04 Temperature Pressure (bar) Constr. rmsd 3.04249e+02 -4.42753e+01 2.03939e-04 DD step 31628499 load imb.: force 20.0% Step Time Lambda 31628500 632570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08772e+03 1.20577e+04 4.23992e+01 6.60581e+01 -9.12171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43930e+04 -1.51466e+04 -1.25503e+05 3.15412e+04 -9.39617e+04 Temperature Pressure (bar) Constr. rmsd 3.01706e+02 -1.46647e-01 1.96919e-04 DD step 31628999 load imb.: force 19.3% Step Time Lambda 31629000 632580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11960e+03 1.22115e+04 4.17169e+01 7.59440e+01 -9.09801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46886e+04 -1.52406e+04 -1.25461e+05 3.12420e+04 -9.42186e+04 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 1.59885e+01 1.95869e-04 DD step 31629499 load imb.: force 21.8% Step Time Lambda 31629500 632590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94805e+03 1.23611e+04 3.28512e+01 6.49934e+01 -9.12666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57240e+04 -1.53335e+04 -1.26917e+05 3.15014e+04 -9.54158e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 1.57135e+01 2.03584e-04 DD step 31629999 load imb.: force 16.6% Step Time Lambda 31630000 632600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01947e+03 1.20672e+04 2.31073e+01 6.16300e+01 -9.12274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44928e+04 -1.51554e+04 -1.25704e+05 3.10395e+04 -9.46647e+04 Temperature Pressure (bar) Constr. rmsd 2.96908e+02 -5.44764e+01 2.02976e-04 DD step 31630499 load imb.: force 17.4% Step Time Lambda 31630500 632610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88194e+03 1.23293e+04 4.41796e+01 5.56055e+01 -9.13280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50003e+04 -1.51649e+04 -1.26182e+05 3.10905e+04 -9.50917e+04 Temperature Pressure (bar) Constr. rmsd 2.97396e+02 -4.44024e+01 1.87408e-04 DD step 31630999 load imb.: force 19.9% Step Time Lambda 31631000 632620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03171e+03 1.20557e+04 3.55428e+01 5.34526e+01 -9.14773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51118e+04 -1.53136e+04 -1.26726e+05 3.15378e+04 -9.51884e+04 Temperature Pressure (bar) Constr. rmsd 3.01675e+02 -2.60033e+00 1.88771e-04 DD step 31631499 load imb.: force 21.2% Step Time Lambda 31631500 632630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11358e+03 1.23527e+04 2.94040e+01 5.40077e+01 -9.07705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52119e+04 -1.52644e+04 -1.25697e+05 3.08648e+04 -9.48323e+04 Temperature Pressure (bar) Constr. rmsd 2.95237e+02 7.72639e+01 2.01990e-04 DD step 31631999 load imb.: force 19.8% Step Time Lambda 31632000 632640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93496e+03 1.22831e+04 4.93264e+01 5.56739e+01 -9.10817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52669e+04 -1.52102e+04 -1.26236e+05 3.15306e+04 -9.47052e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 1.26862e+01 1.94847e-04 DD step 31632499 load imb.: force 21.1% Step Time Lambda 31632500 632650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96418e+03 1.20402e+04 3.54640e+01 6.94099e+01 -9.20344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41146e+04 -1.51684e+04 -1.26208e+05 3.12710e+04 -9.49372e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 -1.85000e+01 1.86053e-04 DD step 31632999 load imb.: force 19.0% Step Time Lambda 31633000 632660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13656e+03 1.22436e+04 3.99509e+01 5.90094e+01 -9.09797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49329e+04 -1.53086e+04 -1.25742e+05 3.14759e+04 -9.42661e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 1.15423e+01 1.98464e-04 DD step 31633499 load imb.: force 19.3% Step Time Lambda 31633500 632670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13674e+03 1.23390e+04 3.22076e+01 4.87634e+01 -9.16055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43174e+04 -1.52548e+04 -1.25621e+05 3.13117e+04 -9.43092e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 -2.20619e+01 1.84434e-04 DD step 31633999 load imb.: force 20.8% Step Time Lambda 31634000 632680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02190e+03 1.22548e+04 4.26126e+01 6.33218e+01 -9.13598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42464e+04 -1.51838e+04 -1.25407e+05 3.13779e+04 -9.40295e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 -5.49977e+01 1.97687e-04 DD step 31634499 load imb.: force 22.9% Step Time Lambda 31634500 632690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06321e+03 1.22797e+04 4.52769e+01 7.08301e+01 -9.07265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49615e+04 -1.53713e+04 -1.25600e+05 3.11339e+04 -9.44663e+04 Temperature Pressure (bar) Constr. rmsd 2.97811e+02 -4.00399e+00 2.00657e-04 DD step 31634999 load imb.: force 20.9% Step Time Lambda 31635000 632700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17133e+03 1.23317e+04 3.45069e+01 6.66329e+01 -9.08806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48837e+04 -1.54093e+04 -1.25569e+05 3.14276e+04 -9.41419e+04 Temperature Pressure (bar) Constr. rmsd 3.00620e+02 -4.77222e+01 1.96318e-04 DD step 31635499 load imb.: force 24.9% Step Time Lambda 31635500 632710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19862e+03 1.18967e+04 4.07457e+01 6.34204e+01 -9.10317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46036e+04 -1.52081e+04 -1.25644e+05 3.15027e+04 -9.41411e+04 Temperature Pressure (bar) Constr. rmsd 3.01339e+02 1.77657e+01 2.01837e-04 DD step 31635999 load imb.: force 19.5% Step Time Lambda 31636000 632720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95215e+03 1.20696e+04 4.68616e+01 7.67442e+01 -9.10391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38725e+04 -1.52496e+04 -1.25016e+05 3.12498e+04 -9.37660e+04 Temperature Pressure (bar) Constr. rmsd 2.98920e+02 -2.22219e+01 1.91071e-04 DD step 31636499 load imb.: force 19.0% Step Time Lambda 31636500 632730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09513e+03 1.22212e+04 4.53853e+01 7.02355e+01 -9.14660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45889e+04 -1.52366e+04 -1.25859e+05 3.17900e+04 -9.40695e+04 Temperature Pressure (bar) Constr. rmsd 3.04087e+02 -1.70988e+01 1.93011e-04 DD step 31636999 load imb.: force 18.3% Step Time Lambda 31637000 632740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01040e+03 1.23916e+04 8.62024e+01 7.52259e+01 -9.08589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50406e+04 -1.53717e+04 -1.25708e+05 3.12085e+04 -9.44991e+04 Temperature Pressure (bar) Constr. rmsd 2.98525e+02 -6.55071e+01 1.95257e-04 DD step 31637499 load imb.: force 21.1% Step Time Lambda 31637500 632750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07051e+03 1.22695e+04 5.52576e+01 6.83971e+01 -9.11029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46266e+04 -1.52528e+04 -1.25519e+05 3.10861e+04 -9.44325e+04 Temperature Pressure (bar) Constr. rmsd 2.97354e+02 -2.57582e+00 1.81301e-04 DD step 31637999 load imb.: force 21.3% Step Time Lambda 31638000 632760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05605e+03 1.21832e+04 5.59489e+01 8.51552e+01 -9.09778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52126e+04 -1.51937e+04 -1.26004e+05 3.09508e+04 -9.50529e+04 Temperature Pressure (bar) Constr. rmsd 2.96060e+02 2.37984e+01 1.91792e-04 DD step 31638499 load imb.: force 17.8% Step Time Lambda 31638500 632770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02252e+03 1.22559e+04 5.79810e+01 6.85818e+01 -9.14512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50852e+04 -1.53341e+04 -1.26466e+05 3.14972e+04 -9.49684e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 -5.80137e+01 1.96289e-04 DD step 31638999 load imb.: force 19.0% Step Time Lambda 31639000 632780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32061e+03 1.24295e+04 6.08847e+01 5.44724e+01 -9.18169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50607e+04 -1.54860e+04 -1.26498e+05 3.16623e+04 -9.48359e+04 Temperature Pressure (bar) Constr. rmsd 3.02865e+02 -6.07998e+01 1.95310e-04 DD step 31639499 load imb.: force 23.8% Step Time Lambda 31639500 632790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14939e+03 1.22021e+04 3.79430e+01 5.82063e+01 -9.11636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47778e+04 -1.52499e+04 -1.25744e+05 3.11781e+04 -9.45655e+04 Temperature Pressure (bar) Constr. rmsd 2.98234e+02 -2.05521e+01 1.94400e-04 DD step 31639999 load imb.: force 18.5% Step Time Lambda 31640000 632800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02129e+03 1.22787e+04 3.52090e+01 5.90499e+01 -9.11653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50230e+04 -1.53125e+04 -1.26107e+05 3.13039e+04 -9.48027e+04 Temperature Pressure (bar) Constr. rmsd 2.99438e+02 1.23744e+01 1.92543e-04 DD step 31640499 load imb.: force 19.1% Step Time Lambda 31640500 632810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11186e+03 1.20772e+04 6.10887e+01 6.52975e+01 -9.13170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53715e+04 -1.52859e+04 -1.26659e+05 3.15161e+04 -9.51427e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 1.90724e+01 2.01478e-04 DD step 31640999 load imb.: force 19.5% Step Time Lambda 31641000 632820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10124e+03 1.23550e+04 5.04213e+01 7.88008e+01 -9.12669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48779e+04 -1.53503e+04 -1.25910e+05 3.13178e+04 -9.45917e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 -5.59471e+01 1.85755e-04 DD step 31641499 load imb.: force 20.4% Step Time Lambda 31641500 632830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16998e+03 1.20133e+04 3.71309e+01 5.17632e+01 -9.08031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45982e+04 -1.52702e+04 -1.25399e+05 3.14440e+04 -9.39554e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 -2.76084e+01 2.10714e-04 DD step 31641999 load imb.: force 22.5% Step Time Lambda 31642000 632840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84959e+03 1.24919e+04 5.94229e+01 6.37355e+01 -9.08312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55217e+04 -1.54186e+04 -1.26307e+05 3.13712e+04 -9.49357e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 5.28116e+01 1.91161e-04 DD step 31642499 load imb.: force 19.8% Step Time Lambda 31642500 632850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15614e+03 1.24379e+04 6.49091e+01 6.01597e+01 -9.08968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.53972e+04 -1.25374e+05 3.14076e+04 -9.39660e+04 Temperature Pressure (bar) Constr. rmsd 3.00429e+02 6.11946e+01 2.01475e-04 DD step 31642999 load imb.: force 17.5% Step Time Lambda 31643000 632860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07492e+03 1.23150e+04 5.78913e+01 6.88944e+01 -9.05543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49350e+04 -1.51663e+04 -1.25139e+05 3.17615e+04 -9.33773e+04 Temperature Pressure (bar) Constr. rmsd 3.03814e+02 3.43815e+01 2.00529e-04 DD step 31643499 load imb.: force 18.2% Step Time Lambda 31643500 632870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95058e+03 1.21287e+04 6.31392e+01 4.25466e+01 -9.04405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49073e+04 -1.51055e+04 -1.25268e+05 3.15613e+04 -9.37070e+04 Temperature Pressure (bar) Constr. rmsd 3.01899e+02 -1.16836e+01 1.93712e-04 DD step 31643999 load imb.: force 18.2% Step Time Lambda 31644000 632880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99330e+03 1.22006e+04 4.22438e+01 7.31886e+01 -9.12995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49698e+04 -1.52411e+04 -1.26201e+05 3.14262e+04 -9.47749e+04 Temperature Pressure (bar) Constr. rmsd 3.00607e+02 8.55471e+00 1.93829e-04 DD step 31644499 load imb.: force 20.2% Step Time Lambda 31644500 632890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07867e+03 1.23527e+04 5.30264e+01 7.07544e+01 -9.11660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55490e+04 -1.54998e+04 -1.26660e+05 3.15190e+04 -9.51407e+04 Temperature Pressure (bar) Constr. rmsd 3.01494e+02 3.51378e+01 1.98496e-04 DD step 31644999 load imb.: force 20.2% Step Time Lambda 31645000 632900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10172e+03 1.21227e+04 5.84906e+01 7.06742e+01 -9.13077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49703e+04 -1.51256e+04 -1.26050e+05 3.14976e+04 -9.45525e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 -8.28324e+01 1.85139e-04 DD step 31645499 load imb.: force 21.9% Step Time Lambda 31645500 632910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94983e+03 1.23943e+04 4.31243e+01 6.22557e+01 -9.05427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54484e+04 -1.53581e+04 -1.25900e+05 3.14247e+04 -9.44750e+04 Temperature Pressure (bar) Constr. rmsd 3.00593e+02 1.30499e+01 1.90375e-04 DD step 31645999 load imb.: force 17.6% Step Time Lambda 31646000 632920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89248e+03 1.21821e+04 3.75370e+01 5.81248e+01 -9.06941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48149e+04 -1.51832e+04 -1.25522e+05 3.16629e+04 -9.38590e+04 Temperature Pressure (bar) Constr. rmsd 3.02871e+02 7.28122e+01 1.95761e-04 DD step 31646499 load imb.: force 19.1% Step Time Lambda 31646500 632930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02248e+03 1.22762e+04 4.57601e+01 5.59310e+01 -9.13753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46592e+04 -1.53032e+04 -1.25937e+05 3.15414e+04 -9.43959e+04 Temperature Pressure (bar) Constr. rmsd 3.01709e+02 7.87554e+01 1.96235e-04 DD step 31646999 load imb.: force 20.1% Step Time Lambda 31647000 632940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94478e+03 1.22522e+04 3.77443e+01 7.48480e+01 -9.13464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53621e+04 -1.51485e+04 -1.26547e+05 3.10263e+04 -9.55212e+04 Temperature Pressure (bar) Constr. rmsd 2.96782e+02 4.62270e+01 1.91249e-04 DD step 31647499 load imb.: force 18.8% Step Time Lambda 31647500 632950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15599e+03 1.22368e+04 4.98941e+01 6.46364e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43401e+04 -1.51973e+04 -1.25366e+05 3.18403e+04 -9.35259e+04 Temperature Pressure (bar) Constr. rmsd 3.04568e+02 -6.31983e+01 1.91385e-04 DD step 31647999 load imb.: force 18.6% Step Time Lambda 31648000 632960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06333e+03 1.23473e+04 4.13187e+01 7.31156e+01 -9.10149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48759e+04 -1.53262e+04 -1.25692e+05 3.15571e+04 -9.41348e+04 Temperature Pressure (bar) Constr. rmsd 3.01859e+02 1.57516e+01 1.99263e-04 DD step 31648499 load imb.: force 18.9% Step Time Lambda 31648500 632970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07197e+03 1.23906e+04 3.85190e+01 6.50895e+01 -9.08734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47765e+04 -1.52240e+04 -1.25308e+05 3.13641e+04 -9.39435e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 4.31647e+01 1.90771e-04 DD step 31648999 load imb.: force 21.0% Step Time Lambda 31649000 632980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01906e+03 1.22036e+04 4.22771e+01 4.52958e+01 -9.03059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53256e+04 -1.52176e+04 -1.25539e+05 3.19486e+04 -9.35902e+04 Temperature Pressure (bar) Constr. rmsd 3.05604e+02 1.20414e+02 1.91224e-04 DD step 31649499 load imb.: force 16.7% Step Time Lambda 31649500 632990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18777e+03 1.22969e+04 3.55791e+01 8.16375e+01 -9.11184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53202e+04 -1.52667e+04 -1.26103e+05 3.10653e+04 -9.50380e+04 Temperature Pressure (bar) Constr. rmsd 2.97154e+02 -2.19795e+01 1.90596e-04 DD step 31649999 load imb.: force 18.7% Step Time Lambda 31650000 633000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11187e+03 1.22284e+04 3.43133e+01 6.08592e+01 -9.14003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52084e+04 -1.54212e+04 -1.26594e+05 3.09892e+04 -9.56052e+04 Temperature Pressure (bar) Constr. rmsd 2.96427e+02 -7.67521e+01 1.86726e-04 DD step 31650499 load imb.: force 18.2% Step Time Lambda 31650500 633010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96293e+03 1.21882e+04 4.14176e+01 6.69380e+01 -9.09770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47300e+04 -1.51633e+04 -1.25611e+05 3.12275e+04 -9.43833e+04 Temperature Pressure (bar) Constr. rmsd 2.98706e+02 7.93336e+00 1.89189e-04 DD step 31650999 load imb.: force 19.7% Step Time Lambda 31651000 633020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10574e+03 1.24452e+04 4.02922e+01 4.64182e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52707e+04 -1.53722e+04 -1.26082e+05 3.13849e+04 -9.46966e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 -9.82938e+01 2.02113e-04 DD step 31651499 load imb.: force 18.7% Step Time Lambda 31651500 633030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97135e+03 1.23941e+04 3.82794e+01 4.34992e+01 -9.15835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49144e+04 -1.52885e+04 -1.26339e+05 3.13381e+04 -9.50011e+04 Temperature Pressure (bar) Constr. rmsd 2.99764e+02 5.35415e+01 1.89628e-04 DD step 31651999 load imb.: force 20.6% Step Time Lambda 31652000 633040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08059e+03 1.21880e+04 3.96057e+01 5.80512e+01 -9.06472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47270e+04 -1.52905e+04 -1.25298e+05 3.13171e+04 -9.39813e+04 Temperature Pressure (bar) Constr. rmsd 2.99564e+02 -1.60501e+01 1.89597e-04 DD step 31652499 load imb.: force 18.9% Step Time Lambda 31652500 633050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06397e+03 1.22155e+04 3.03905e+01 5.21683e+01 -9.13489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45336e+04 -1.51641e+04 -1.25685e+05 3.13704e+04 -9.43143e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 5.28409e+01 1.98319e-04 DD step 31652999 load imb.: force 20.9% Step Time Lambda 31653000 633060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90871e+03 1.24021e+04 4.06304e+01 6.32660e+01 -9.13813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48422e+04 -1.52181e+04 -1.26027e+05 3.11668e+04 -9.48603e+04 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 -5.76063e+01 1.83199e-04 DD step 31653499 load imb.: force 18.6% Step Time Lambda 31653500 633070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11643e+03 1.21569e+04 4.64918e+01 7.14454e+01 -9.13153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48630e+04 -1.52939e+04 -1.26081e+05 3.15553e+04 -9.45257e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 6.04242e+01 1.96364e-04 DD step 31653999 load imb.: force 20.5% Step Time Lambda 31654000 633080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76942e+03 1.23332e+04 4.12210e+01 8.03106e+01 -9.12265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46778e+04 -1.51447e+04 -1.25825e+05 3.15665e+04 -9.42583e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -1.04069e+02 2.07702e-04 DD step 31654499 load imb.: force 18.6% Step Time Lambda 31654500 633090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99639e+03 1.21992e+04 2.62472e+01 6.86479e+01 -9.15655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49384e+04 -1.52475e+04 -1.26461e+05 3.15827e+04 -9.48781e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 1.11453e+01 1.90094e-04 DD step 31654999 load imb.: force 22.4% Step Time Lambda 31655000 633100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12611e+03 1.22823e+04 3.70686e+01 6.47935e+01 -9.05907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51901e+04 -1.52674e+04 -1.25538e+05 3.10973e+04 -9.44406e+04 Temperature Pressure (bar) Constr. rmsd 2.97461e+02 -1.37711e+02 1.80913e-04 DD step 31655499 load imb.: force 20.6% Step Time Lambda 31655500 633110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16422e+03 1.20533e+04 2.52027e+01 5.52691e+01 -9.09325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49483e+04 -1.52512e+04 -1.25834e+05 3.19098e+04 -9.39241e+04 Temperature Pressure (bar) Constr. rmsd 3.05233e+02 6.28517e+01 2.03364e-04 DD step 31655999 load imb.: force 20.6% Step Time Lambda 31656000 633120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20680e+03 1.23313e+04 2.78906e+01 6.28373e+01 -9.06882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50341e+04 -1.53116e+04 -1.25405e+05 3.09098e+04 -9.44952e+04 Temperature Pressure (bar) Constr. rmsd 2.95667e+02 7.56962e+01 1.93757e-04 DD step 31656499 load imb.: force 18.6% Step Time Lambda 31656500 633130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94453e+03 1.21812e+04 3.47409e+01 7.85334e+01 -9.08656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46710e+04 -1.51201e+04 -1.25418e+05 3.10817e+04 -9.43360e+04 Temperature Pressure (bar) Constr. rmsd 2.97312e+02 -1.92040e+01 1.92993e-04 DD step 31656999 load imb.: force 17.1% Step Time Lambda 31657000 633140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10341e+03 1.23924e+04 2.98960e+01 5.67069e+01 -9.12644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50255e+04 -1.53138e+04 -1.26021e+05 3.08822e+04 -9.51390e+04 Temperature Pressure (bar) Constr. rmsd 2.95404e+02 -5.15088e+01 1.90550e-04 DD step 31657499 load imb.: force 23.0% Step Time Lambda 31657500 633150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12266e+03 1.23981e+04 5.30087e+01 8.96379e+01 -9.11916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53793e+04 -1.52857e+04 -1.26193e+05 3.13211e+04 -9.48721e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 8.55393e+01 1.98574e-04 DD step 31657999 load imb.: force 17.9% Step Time Lambda 31658000 633160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99248e+03 1.22958e+04 3.74349e+01 5.67015e+01 -9.12599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50461e+04 -1.52063e+04 -1.26130e+05 3.16781e+04 -9.44518e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 1.41684e+01 1.87101e-04 DD step 31658499 load imb.: force 20.1% Step Time Lambda 31658500 633170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28421e+03 1.22687e+04 5.53980e+01 5.32547e+01 -9.12797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53097e+04 -1.53338e+04 -1.26262e+05 3.10834e+04 -9.51782e+04 Temperature Pressure (bar) Constr. rmsd 2.97328e+02 9.83434e+00 1.94712e-04 DD step 31658999 load imb.: force 18.6% Step Time Lambda 31659000 633180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16606e+03 1.20399e+04 4.18141e+01 3.98761e+01 -9.13359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47164e+04 -1.50915e+04 -1.25856e+05 3.20997e+04 -9.37565e+04 Temperature Pressure (bar) Constr. rmsd 3.07049e+02 4.02723e+01 2.04854e-04 DD step 31659499 load imb.: force 23.0% Step Time Lambda 31659500 633190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19886e+03 1.24346e+04 2.89124e+01 6.60752e+01 -9.09437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51085e+04 -1.54900e+04 -1.25814e+05 3.16495e+04 -9.41643e+04 Temperature Pressure (bar) Constr. rmsd 3.02743e+02 1.88882e+01 2.03627e-04 DD step 31659999 load imb.: force 18.5% Step Time Lambda 31660000 633200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90950e+03 1.23655e+04 3.60071e+01 4.97722e+01 -9.10860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45071e+04 -1.51823e+04 -1.25415e+05 3.15888e+04 -9.38259e+04 Temperature Pressure (bar) Constr. rmsd 3.02162e+02 2.81010e+01 1.92557e-04 DD step 31660499 load imb.: force 20.6% Step Time Lambda 31660500 633210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01712e+03 1.21464e+04 3.23409e+01 8.48772e+01 -9.13981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45192e+04 -1.52726e+04 -1.25909e+05 3.15817e+04 -9.43274e+04 Temperature Pressure (bar) Constr. rmsd 3.02094e+02 -5.25122e+00 1.89592e-04 DD step 31660999 load imb.: force 19.3% Step Time Lambda 31661000 633220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16731e+03 1.21844e+04 2.89741e+01 6.34512e+01 -9.11322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45880e+04 -1.52169e+04 -1.25493e+05 3.13820e+04 -9.41109e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 -1.11600e+02 1.93309e-04 DD step 31661499 load imb.: force 19.2% Step Time Lambda 31661500 633230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17452e+03 1.23642e+04 4.60892e+01 5.68803e+01 -9.09890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54202e+04 -1.53719e+04 -1.26139e+05 3.16964e+04 -9.44431e+04 Temperature Pressure (bar) Constr. rmsd 3.03191e+02 -6.86547e+01 1.97635e-04 DD step 31661999 load imb.: force 22.3% Step Time Lambda 31662000 633240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12684e+03 1.22632e+04 4.20085e+01 6.48854e+01 -9.05207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51794e+04 -1.53465e+04 -1.25550e+05 3.14718e+04 -9.40778e+04 Temperature Pressure (bar) Constr. rmsd 3.01043e+02 7.54101e+01 2.00300e-04 DD step 31662499 load imb.: force 21.4% Step Time Lambda 31662500 633250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00167e+03 1.22929e+04 4.46317e+01 7.26219e+01 -9.11538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52273e+04 -1.53983e+04 -1.26367e+05 3.17512e+04 -9.46162e+04 Temperature Pressure (bar) Constr. rmsd 3.03716e+02 4.22777e+01 1.98109e-04 DD step 31662999 load imb.: force 19.1% Step Time Lambda 31663000 633260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17425e+03 1.22330e+04 5.26203e+01 7.35487e+01 -9.09880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49018e+04 -1.53082e+04 -1.25665e+05 3.13605e+04 -9.43040e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 -5.30096e+01 1.89632e-04 DD step 31663499 load imb.: force 18.7% Step Time Lambda 31663500 633270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07487e+03 1.24913e+04 3.46578e+01 6.17269e+01 -9.04373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55649e+04 -1.54601e+04 -1.25800e+05 3.06861e+04 -9.51136e+04 Temperature Pressure (bar) Constr. rmsd 2.93527e+02 2.38379e+01 1.96543e-04 DD step 31663999 load imb.: force 20.9% Step Time Lambda 31664000 633280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03865e+03 1.21742e+04 4.88579e+01 9.50351e+01 -9.11793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48807e+04 -1.53381e+04 -1.26041e+05 3.13924e+04 -9.46490e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 5.80558e+01 1.93054e-04 DD step 31664499 load imb.: force 20.3% Step Time Lambda 31664500 633290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00359e+03 1.20944e+04 5.09987e+01 5.87711e+01 -9.12574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47243e+04 -1.53093e+04 -1.26083e+05 3.12865e+04 -9.47967e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 4.30202e+01 1.96065e-04 DD step 31664999 load imb.: force 17.1% Step Time Lambda 31665000 633300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19066e+03 1.22629e+04 3.08146e+01 7.39571e+01 -9.10778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50633e+04 -1.52093e+04 -1.25792e+05 3.10308e+04 -9.47613e+04 Temperature Pressure (bar) Constr. rmsd 2.96825e+02 -5.23395e+00 1.96080e-04 DD step 31665499 load imb.: force 23.4% Step Time Lambda 31665500 633310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90639e+03 1.21053e+04 3.99769e+01 6.75934e+01 -9.13570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46877e+04 -1.51311e+04 -1.26057e+05 3.14372e+04 -9.46194e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 4.44316e+01 1.93075e-04 DD step 31665999 load imb.: force 17.9% Step Time Lambda 31666000 633320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20289e+03 1.20879e+04 4.30730e+01 8.11812e+01 -9.12335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47187e+04 -1.53499e+04 -1.25887e+05 3.10120e+04 -9.48750e+04 Temperature Pressure (bar) Constr. rmsd 2.96645e+02 -9.62737e+01 1.89469e-04 DD step 31666499 load imb.: force 19.4% Step Time Lambda 31666500 633330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06499e+03 1.21514e+04 4.91660e+01 7.37350e+01 -9.10378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49735e+04 -1.51446e+04 -1.25817e+05 3.13126e+04 -9.45041e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 2.69849e+01 1.88206e-04 DD step 31666999 load imb.: force 19.9% Step Time Lambda 31667000 633340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10649e+03 1.21780e+04 2.84584e+01 7.48172e+01 -9.08237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47409e+04 -1.53381e+04 -1.25515e+05 3.15419e+04 -9.39730e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 -5.87507e+01 2.00603e-04 DD step 31667499 load imb.: force 18.9% Step Time Lambda 31667500 633350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11377e+03 1.21088e+04 3.46883e+01 5.81383e+01 -9.07551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53896e+04 -1.52347e+04 -1.26064e+05 3.15904e+04 -9.44736e+04 Temperature Pressure (bar) Constr. rmsd 3.02178e+02 1.01907e+01 1.93300e-04 DD step 31667999 load imb.: force 19.4% Step Time Lambda 31668000 633360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09747e+03 1.21932e+04 3.33769e+01 4.75016e+01 -9.10699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45340e+04 -1.52792e+04 -1.25512e+05 3.11394e+04 -9.43722e+04 Temperature Pressure (bar) Constr. rmsd 2.97864e+02 2.52788e+01 2.04619e-04 DD step 31668499 load imb.: force 22.3% Step Time Lambda 31668500 633370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94775e+03 1.24155e+04 4.01979e+01 7.02198e+01 -9.08961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50121e+04 -1.52475e+04 -1.25682e+05 3.12966e+04 -9.43855e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 4.46421e+01 1.96093e-04 DD step 31668999 load imb.: force 17.9% Step Time Lambda 31669000 633380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14360e+03 1.21172e+04 2.33123e+01 4.95118e+01 -9.17117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42200e+04 -1.52335e+04 -1.25832e+05 3.15383e+04 -9.42932e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 -2.72589e+01 1.91160e-04 DD step 31669499 load imb.: force 23.1% Step Time Lambda 31669500 633390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04454e+03 1.23664e+04 5.39221e+01 8.58118e+01 -9.11594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50609e+04 -1.53418e+04 -1.26011e+05 3.13906e+04 -9.46208e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 -1.28212e+01 1.92851e-04 DD step 31669999 load imb.: force 19.7% Step Time Lambda 31670000 633400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97114e+03 1.22056e+04 5.76649e+01 5.98022e+01 -9.16633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48093e+04 -1.52996e+04 -1.26478e+05 3.15215e+04 -9.49565e+04 Temperature Pressure (bar) Constr. rmsd 3.01518e+02 2.02444e+01 1.93444e-04 DD step 31670499 load imb.: force 20.2% Step Time Lambda 31670500 633410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08128e+03 1.22282e+04 3.47173e+01 4.16494e+01 -9.09265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45825e+04 -1.52146e+04 -1.25338e+05 3.13940e+04 -9.39438e+04 Temperature Pressure (bar) Constr. rmsd 3.00299e+02 -5.02215e+01 2.05366e-04 DD step 31670999 load imb.: force 19.8% Step Time Lambda 31671000 633420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91792e+03 1.21407e+04 2.99689e+01 5.29518e+01 -9.08535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44409e+04 -1.50896e+04 -1.25242e+05 3.10287e+04 -9.42136e+04 Temperature Pressure (bar) Constr. rmsd 2.96805e+02 3.98776e+01 1.89569e-04 DD step 31671499 load imb.: force 16.7% Step Time Lambda 31671500 633430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17289e+03 1.20816e+04 3.88858e+01 4.67807e+01 -9.14581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46433e+04 -1.51011e+04 -1.25862e+05 3.16322e+04 -9.42301e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 6.90067e+00 1.95397e-04 DD step 31671999 load imb.: force 17.3% Step Time Lambda 31672000 633440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17794e+03 1.24937e+04 5.01234e+01 4.24237e+01 -9.17017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49754e+04 -1.54103e+04 -1.26323e+05 3.12736e+04 -9.50498e+04 Temperature Pressure (bar) Constr. rmsd 2.99147e+02 -1.00931e+02 1.86072e-04 DD step 31672499 load imb.: force 20.4% Step Time Lambda 31672500 633450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88285e+03 1.24139e+04 6.31093e+01 5.10732e+01 -9.06334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52411e+04 -1.53247e+04 -1.25788e+05 3.14342e+04 -9.43541e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 -7.17437e+01 1.99655e-04 DD step 31672999 load imb.: force 21.5% Step Time Lambda 31673000 633460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05983e+03 1.24650e+04 3.72744e+01 6.94130e+01 -9.05524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53939e+04 -1.53027e+04 -1.25617e+05 3.12529e+04 -9.43646e+04 Temperature Pressure (bar) Constr. rmsd 2.98949e+02 6.29576e+01 2.03079e-04 DD step 31673499 load imb.: force 19.0% Step Time Lambda 31673500 633470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96277e+03 1.23852e+04 4.25512e+01 7.63455e+01 -9.06441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43512e+04 -1.52318e+04 -1.24760e+05 3.11659e+04 -9.35944e+04 Temperature Pressure (bar) Constr. rmsd 2.98117e+02 -2.70337e+01 1.90522e-04 DD step 31673999 load imb.: force 20.1% Step Time Lambda 31674000 633480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24817e+03 1.25210e+04 4.15547e+01 4.50554e+01 -9.18466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48243e+04 -1.54147e+04 -1.26230e+05 3.08847e+04 -9.53452e+04 Temperature Pressure (bar) Constr. rmsd 2.95427e+02 -6.94736e+01 1.97671e-04 DD step 31674499 load imb.: force 19.1% Step Time Lambda 31674500 633490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88673e+03 1.22798e+04 3.30162e+01 5.20132e+01 -9.13464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48085e+04 -1.51304e+04 -1.26034e+05 3.17546e+04 -9.42792e+04 Temperature Pressure (bar) Constr. rmsd 3.03748e+02 -4.75779e+01 2.01733e-04 DD step 31674999 load imb.: force 24.9% Step Time Lambda 31675000 633500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03861e+03 1.22771e+04 4.36409e+01 7.30681e+01 -9.13054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54763e+04 -1.53637e+04 -1.26713e+05 3.12403e+04 -9.54726e+04 Temperature Pressure (bar) Constr. rmsd 2.98829e+02 -8.69541e+00 1.95462e-04 DD step 31675499 load imb.: force 21.5% Step Time Lambda 31675500 633510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06822e+03 1.21766e+04 4.85927e+01 5.11672e+01 -9.16831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44141e+04 -1.51890e+04 -1.25942e+05 3.12695e+04 -9.46721e+04 Temperature Pressure (bar) Constr. rmsd 2.99108e+02 -8.55443e+00 2.00212e-04 DD step 31675999 load imb.: force 20.3% Step Time Lambda 31676000 633520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96287e+03 1.23013e+04 2.90002e+01 6.70297e+01 -9.11230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48766e+04 -1.53853e+04 -1.26025e+05 3.09689e+04 -9.50557e+04 Temperature Pressure (bar) Constr. rmsd 2.96233e+02 -7.26157e+00 1.94551e-04 DD step 31676499 load imb.: force 20.3% Step Time Lambda 31676500 633530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01471e+03 1.22818e+04 4.36802e+01 7.14869e+01 -9.13937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51396e+04 -1.54454e+04 -1.26567e+05 3.14190e+04 -9.51480e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 -2.69746e-01 1.97945e-04 DD step 31676999 load imb.: force 17.5% Step Time Lambda 31677000 633540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32021e+03 1.23483e+04 4.13079e+01 7.89268e+01 -9.19497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44857e+04 -1.53967e+04 -1.26043e+05 3.14370e+04 -9.46063e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 -5.36201e+01 1.95760e-04 DD step 31677499 load imb.: force 18.1% Step Time Lambda 31677500 633550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22928e+03 1.21775e+04 4.45448e+01 5.67651e+01 -9.13377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40518e+04 -1.52103e+04 -1.25092e+05 3.13611e+04 -9.37306e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 -7.75793e+01 1.80230e-04 DD step 31677999 load imb.: force 21.0% Step Time Lambda 31678000 633560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05169e+03 1.24252e+04 5.22211e+01 7.31486e+01 -9.09120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52120e+04 -1.53563e+04 -1.25878e+05 3.13499e+04 -9.45282e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 -1.66448e+01 1.89186e-04 DD step 31678499 load imb.: force 18.9% Step Time Lambda 31678500 633570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04736e+03 1.24137e+04 4.17024e+01 5.56989e+01 -9.10562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51779e+04 -1.54404e+04 -1.26116e+05 3.13067e+04 -9.48094e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 4.60743e+01 2.01423e-04 DD step 31678999 load imb.: force 21.8% Step Time Lambda 31679000 633580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81112e+03 1.21624e+04 5.89812e+01 4.96701e+01 -9.04773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49293e+04 -1.51756e+04 -1.25500e+05 3.13269e+04 -9.41731e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 -5.27166e+01 1.97936e-04 DD step 31679499 load imb.: force 18.9% Step Time Lambda 31679500 633590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23330e+03 1.21836e+04 4.16444e+01 7.10528e+01 -9.14890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43822e+04 -1.52236e+04 -1.25565e+05 3.09297e+04 -9.46355e+04 Temperature Pressure (bar) Constr. rmsd 2.95858e+02 -3.91967e+01 1.93633e-04 DD step 31679999 load imb.: force 18.1% Step Time Lambda 31680000 633600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00703e+03 1.22353e+04 3.86379e+01 5.63523e+01 -9.17555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50700e+04 -1.51793e+04 -1.26668e+05 3.16502e+04 -9.50173e+04 Temperature Pressure (bar) Constr. rmsd 3.02750e+02 2.03443e+01 1.87446e-04 DD step 31680499 load imb.: force 19.8% Step Time Lambda 31680500 633610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01959e+03 1.21812e+04 4.41525e+01 4.84059e+01 -9.11190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49956e+04 -1.51870e+04 -1.26008e+05 3.13657e+04 -9.46425e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 -5.24061e+01 1.90137e-04 DD step 31680999 load imb.: force 19.8% Step Time Lambda 31681000 633620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98342e+03 1.18983e+04 4.13436e+01 6.35186e+01 -9.13047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38548e+04 -1.50596e+04 -1.25233e+05 3.09508e+04 -9.42818e+04 Temperature Pressure (bar) Constr. rmsd 2.96059e+02 5.75053e+01 1.92308e-04 DD step 31681499 load imb.: force 17.7% Step Time Lambda 31681500 633630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08137e+03 1.22662e+04 3.96287e+01 7.64356e+01 -9.13373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47028e+04 -1.53576e+04 -1.25934e+05 3.15378e+04 -9.43962e+04 Temperature Pressure (bar) Constr. rmsd 3.01675e+02 2.32426e+01 2.08481e-04 DD step 31681999 load imb.: force 18.6% Step Time Lambda 31682000 633640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02922e+03 1.24635e+04 3.68693e+01 7.00352e+01 -9.12951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50019e+04 -1.53228e+04 -1.26020e+05 3.13530e+04 -9.46673e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 5.32305e+00 2.05414e-04 DD step 31682499 load imb.: force 18.6% Step Time Lambda 31682500 633650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02457e+03 1.24340e+04 2.46077e+01 6.36183e+01 -9.12044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54373e+04 -1.52330e+04 -1.26328e+05 3.19046e+04 -9.44233e+04 Temperature Pressure (bar) Constr. rmsd 3.05183e+02 7.13088e+01 2.08125e-04 DD step 31682999 load imb.: force 17.8% Step Time Lambda 31683000 633660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17677e+03 1.20925e+04 4.11588e+01 6.38306e+01 -9.05095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49365e+04 -1.52807e+04 -1.25352e+05 3.11039e+04 -9.42486e+04 Temperature Pressure (bar) Constr. rmsd 2.97524e+02 -1.51702e+01 1.88803e-04 DD step 31683499 load imb.: force 17.5% Step Time Lambda 31683500 633670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07533e+03 1.24517e+04 3.14202e+01 8.69325e+01 -9.19223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57865e+04 -1.52856e+04 -1.27349e+05 3.12327e+04 -9.61163e+04 Temperature Pressure (bar) Constr. rmsd 2.98756e+02 -8.42680e+00 1.94612e-04 DD step 31683999 load imb.: force 19.9% Step Time Lambda 31684000 633680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18859e+03 1.21053e+04 5.02308e+01 5.25609e+01 -9.13648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41592e+04 -1.52011e+04 -1.25328e+05 3.07941e+04 -9.45343e+04 Temperature Pressure (bar) Constr. rmsd 2.94561e+02 1.70691e+01 2.05346e-04 DD step 31684499 load imb.: force 18.1% Step Time Lambda 31684500 633690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91821e+03 1.21779e+04 3.82765e+01 6.04833e+01 -9.12753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50051e+04 -1.51158e+04 -1.26201e+05 3.14941e+04 -9.47073e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 9.85398e+00 1.92746e-04 DD step 31684999 load imb.: force 18.8% Step Time Lambda 31685000 633700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00583e+03 1.22648e+04 5.50093e+01 6.21461e+01 -9.15480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51233e+04 -1.51976e+04 -1.26481e+05 3.13485e+04 -9.51327e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 -9.85381e+01 2.05443e-04 DD step 31685499 load imb.: force 18.7% Step Time Lambda 31685500 633710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06204e+03 1.22528e+04 4.72550e+01 5.74643e+01 -9.10558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46848e+04 -1.52341e+04 -1.25555e+05 3.22485e+04 -9.33067e+04 Temperature Pressure (bar) Constr. rmsd 3.08472e+02 8.91475e+01 2.12213e-04 DD step 31685999 load imb.: force 20.8% Step Time Lambda 31686000 633720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92295e+03 1.23561e+04 3.53628e+01 4.49924e+01 -9.07657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55006e+04 -1.53264e+04 -1.26233e+05 3.17662e+04 -9.44671e+04 Temperature Pressure (bar) Constr. rmsd 3.03859e+02 2.08603e+01 2.11999e-04 DD step 31686499 load imb.: force 18.8% Step Time Lambda 31686500 633730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08428e+03 1.23591e+04 4.78468e+01 5.20879e+01 -9.15275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52064e+04 -1.53159e+04 -1.26507e+05 3.15475e+04 -9.49591e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 3.85283e+01 2.05589e-04 DD step 31686999 load imb.: force 21.5% Step Time Lambda 31687000 633740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90880e+03 1.21997e+04 2.47814e+01 6.12508e+01 -9.07705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45868e+04 -1.51364e+04 -1.25299e+05 3.13126e+04 -9.39866e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 -2.37173e+01 1.94154e-04 DD step 31687499 load imb.: force 17.9% Step Time Lambda 31687500 633750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99587e+03 1.20548e+04 4.67082e+01 6.06155e+01 -9.10766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45440e+04 -1.51311e+04 -1.25594e+05 3.11875e+04 -9.44062e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 4.99787e+00 2.02394e-04 DD step 31687999 load imb.: force 17.4% Step Time Lambda 31688000 633760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03121e+03 1.22411e+04 6.43768e+01 7.15680e+01 -9.11257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48745e+04 -1.52428e+04 -1.25835e+05 3.13811e+04 -9.44536e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 9.46632e+01 1.97641e-04 DD step 31688499 load imb.: force 23.6% Step Time Lambda 31688500 633770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92710e+03 1.22564e+04 3.52069e+01 6.40518e+01 -9.11554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53052e+04 -1.53106e+04 -1.26488e+05 3.15453e+04 -9.49432e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 -1.72452e-01 2.04026e-04 DD step 31688999 load imb.: force 16.5% Step Time Lambda 31689000 633780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15479e+03 1.22111e+04 5.09471e+01 4.87209e+01 -9.11161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47832e+04 -1.52656e+04 -1.25699e+05 3.11022e+04 -9.45971e+04 Temperature Pressure (bar) Constr. rmsd 2.97508e+02 -7.26455e+01 1.92487e-04 DD step 31689499 load imb.: force 20.5% Step Time Lambda 31689500 633790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96726e+03 1.23103e+04 4.20851e+01 6.27122e+01 -9.14783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49041e+04 -1.53099e+04 -1.26310e+05 3.15512e+04 -9.47587e+04 Temperature Pressure (bar) Constr. rmsd 3.01803e+02 -9.15442e+01 2.00221e-04 DD step 31689999 load imb.: force 20.8% Step Time Lambda 31690000 633800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23291e+03 1.23071e+04 4.65306e+01 5.49856e+01 -9.15821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47939e+04 -1.53328e+04 -1.26067e+05 3.13430e+04 -9.47244e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 8.88077e+01 2.00027e-04 DD step 31690499 load imb.: force 18.6% Step Time Lambda 31690500 633810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96218e+03 1.22926e+04 5.85115e+01 8.93140e+01 -9.14645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49112e+04 -1.52324e+04 -1.26206e+05 3.14448e+04 -9.47607e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 1.07734e+02 1.92977e-04 DD step 31690999 load imb.: force 22.5% Step Time Lambda 31691000 633820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10635e+03 1.24917e+04 6.13760e+01 6.82285e+01 -9.09098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57435e+04 -1.53153e+04 -1.26241e+05 3.17827e+04 -9.44583e+04 Temperature Pressure (bar) Constr. rmsd 3.04017e+02 1.25539e+01 1.94272e-04 DD step 31691499 load imb.: force 18.0% Step Time Lambda 31691500 633830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10677e+03 1.22310e+04 4.19372e+01 4.93385e+01 -9.12300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42872e+04 -1.53249e+04 -1.25413e+05 3.12495e+04 -9.41635e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 -4.98108e+01 1.94433e-04 DD step 31691999 load imb.: force 22.5% Step Time Lambda 31692000 633840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06133e+03 1.22143e+04 4.97198e+01 5.05190e+01 -9.15479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40865e+04 -1.51494e+04 -1.25408e+05 3.12922e+04 -9.41158e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 -1.36249e+02 2.01006e-04 DD step 31692499 load imb.: force 17.4% Step Time Lambda 31692500 633850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17696e+03 1.23416e+04 3.48019e+01 5.65420e+01 -9.19242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44388e+04 -1.51858e+04 -1.25939e+05 3.16032e+04 -9.43359e+04 Temperature Pressure (bar) Constr. rmsd 3.02300e+02 -6.07648e+01 1.83846e-04 DD step 31692999 load imb.: force 20.2% Step Time Lambda 31693000 633860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17454e+03 1.21880e+04 5.67976e+01 5.80340e+01 -9.12342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48520e+04 -1.51745e+04 -1.25783e+05 3.13144e+04 -9.44689e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 9.59568e+01 2.13915e-04 DD step 31693499 load imb.: force 18.2% Step Time Lambda 31693500 633870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16495e+03 1.23704e+04 5.61719e+01 5.34921e+01 -9.12016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50926e+04 -1.53631e+04 -1.26012e+05 3.12615e+04 -9.47508e+04 Temperature Pressure (bar) Constr. rmsd 2.99031e+02 1.83650e+01 1.93349e-04 DD step 31693999 load imb.: force 23.5% Step Time Lambda 31694000 633880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83621e+03 1.24174e+04 2.77950e+01 5.30570e+01 -9.15058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54489e+04 -1.53710e+04 -1.26991e+05 3.15531e+04 -9.54382e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 -1.45779e+01 1.93316e-04 DD step 31694499 load imb.: force 22.5% Step Time Lambda 31694500 633890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07363e+03 1.21286e+04 2.71616e+01 6.46734e+01 -9.10861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49985e+04 -1.52180e+04 -1.26009e+05 3.17217e+04 -9.42869e+04 Temperature Pressure (bar) Constr. rmsd 3.03434e+02 1.05293e+02 2.11126e-04 DD step 31694999 load imb.: force 16.6% Step Time Lambda 31695000 633900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06750e+03 1.24424e+04 5.34648e+01 3.92378e+01 -9.07240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50682e+04 -1.52700e+04 -1.25460e+05 3.14374e+04 -9.40222e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 4.36330e+01 2.02578e-04 DD step 31695499 load imb.: force 21.7% Step Time Lambda 31695500 633910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09458e+03 1.20336e+04 4.74930e+01 6.85357e+01 -9.10346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46301e+04 -1.51880e+04 -1.25609e+05 3.12016e+04 -9.44070e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 -2.03760e+01 1.91356e-04 DD step 31695999 load imb.: force 22.1% Step Time Lambda 31696000 633920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97901e+03 1.24629e+04 2.36355e+01 5.45078e+01 -9.12027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50967e+04 -1.52531e+04 -1.26032e+05 3.13095e+04 -9.47229e+04 Temperature Pressure (bar) Constr. rmsd 2.99490e+02 -1.45144e+01 2.00910e-04 DD step 31696499 load imb.: force 16.9% Step Time Lambda 31696500 633930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14763e+03 1.23213e+04 2.93057e+01 4.87515e+01 -9.06503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55810e+04 -1.52074e+04 -1.25892e+05 3.09981e+04 -9.48935e+04 Temperature Pressure (bar) Constr. rmsd 2.96512e+02 5.27698e+01 2.07274e-04 DD step 31696999 load imb.: force 18.0% Step Time Lambda 31697000 633940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85666e+03 1.21271e+04 2.78827e+01 7.04347e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49917e+04 -1.51646e+04 -1.26328e+05 3.10726e+04 -9.52551e+04 Temperature Pressure (bar) Constr. rmsd 2.97225e+02 5.06598e+00 1.91736e-04 DD step 31697499 load imb.: force 15.9% Step Time Lambda 31697500 633950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02329e+03 1.23104e+04 4.53104e+01 6.20257e+01 -9.11791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53372e+04 -1.51762e+04 -1.26252e+05 3.14763e+04 -9.47752e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 6.89169e+00 2.01119e-04 DD step 31697999 load imb.: force 19.8% Step Time Lambda 31698000 633960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15322e+03 1.21087e+04 4.29931e+01 6.20780e+01 -9.16289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40458e+04 -1.52546e+04 -1.25562e+05 3.09092e+04 -9.46531e+04 Temperature Pressure (bar) Constr. rmsd 2.95661e+02 2.42767e+00 2.13664e-04 DD step 31698499 load imb.: force 17.3% Step Time Lambda 31698500 633970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00288e+03 1.22660e+04 2.41385e+01 8.31329e+01 -9.08068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52407e+04 -1.52334e+04 -1.25905e+05 3.16830e+04 -9.42218e+04 Temperature Pressure (bar) Constr. rmsd 3.03063e+02 1.92616e+01 1.99205e-04 DD step 31698999 load imb.: force 17.6% Step Time Lambda 31699000 633980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03742e+03 1.21929e+04 4.54684e+01 6.41816e+01 -9.09624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44612e+04 -1.52330e+04 -1.25317e+05 3.14164e+04 -9.39003e+04 Temperature Pressure (bar) Constr. rmsd 3.00513e+02 7.69438e+01 1.92724e-04 DD step 31699499 load imb.: force 19.1% Step Time Lambda 31699500 633990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00919e+03 1.21264e+04 3.31686e+01 5.77697e+01 -9.09455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49687e+04 -1.52164e+04 -1.25904e+05 3.14481e+04 -9.44559e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 -9.44709e+01 2.02699e-04 DD step 31699999 load imb.: force 18.4% Step Time Lambda 31700000 634000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10335e+03 1.24371e+04 5.19457e+01 9.24548e+01 -9.15022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50332e+04 -1.52635e+04 -1.26114e+05 3.11895e+04 -9.49245e+04 Temperature Pressure (bar) Constr. rmsd 2.98342e+02 -4.57189e+01 1.88365e-04 DD step 31700499 load imb.: force 21.3% Step Time Lambda 31700500 634010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83197e+03 1.21841e+04 3.62425e+01 6.51812e+01 -9.09430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44883e+04 -1.51871e+04 -1.25501e+05 3.14113e+04 -9.40897e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 -2.37640e+01 1.98761e-04 DD step 31700999 load imb.: force 17.9% Step Time Lambda 31701000 634020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41623e+03 1.22874e+04 3.06235e+01 5.95548e+01 -9.12938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51981e+04 -1.53940e+04 -1.26092e+05 3.10403e+04 -9.50518e+04 Temperature Pressure (bar) Constr. rmsd 2.96916e+02 5.33517e+01 1.89529e-04 DD step 31701499 load imb.: force 19.2% Step Time Lambda 31701500 634030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22759e+03 1.25236e+04 4.22068e+01 6.17512e+01 -9.11934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56686e+04 -1.54695e+04 -1.26476e+05 3.14318e+04 -9.50445e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 2.22397e+01 1.99750e-04 DD step 31701999 load imb.: force 20.2% Step Time Lambda 31702000 634040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05650e+03 1.23026e+04 3.30438e+01 7.24933e+01 -9.11448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47082e+04 -1.51969e+04 -1.25585e+05 3.14866e+04 -9.40986e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 -1.36029e+02 1.94662e-04 DD step 31702499 load imb.: force 19.5% Step Time Lambda 31702500 634050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11851e+03 1.25508e+04 3.07487e+01 7.14827e+01 -9.07135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54915e+04 -1.52915e+04 -1.25725e+05 3.11790e+04 -9.45460e+04 Temperature Pressure (bar) Constr. rmsd 2.98242e+02 6.62068e+01 1.98499e-04 DD step 31702999 load imb.: force 18.0% Step Time Lambda 31703000 634060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14234e+03 1.23816e+04 3.89196e+01 4.81948e+01 -9.11302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53469e+04 -1.53568e+04 -1.26223e+05 3.16184e+04 -9.46046e+04 Temperature Pressure (bar) Constr. rmsd 3.02445e+02 -1.82162e+01 2.00338e-04 DD step 31703499 load imb.: force 18.5% Step Time Lambda 31703500 634070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01148e+03 1.21380e+04 4.00924e+01 7.65854e+01 -9.12497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44652e+04 -1.50078e+04 -1.25457e+05 3.14087e+04 -9.40478e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 1.70919e+01 2.02108e-04 DD step 31703999 load imb.: force 19.9% Step Time Lambda 31704000 634080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20725e+03 1.22601e+04 3.68327e+01 5.83233e+01 -9.10482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49248e+04 -1.52599e+04 -1.25670e+05 3.12459e+04 -9.44246e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 4.86888e+01 1.94790e-04 DD step 31704499 load imb.: force 19.3% Step Time Lambda 31704500 634090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14201e+03 1.22783e+04 4.03990e+01 7.20055e+01 -9.10089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49546e+04 -1.53149e+04 -1.25746e+05 3.16539e+04 -9.40918e+04 Temperature Pressure (bar) Constr. rmsd 3.02785e+02 5.73293e+01 2.05201e-04 DD step 31704999 load imb.: force 19.1% Step Time Lambda 31705000 634100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05326e+03 1.22071e+04 3.54293e+01 5.32043e+01 -9.11545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45164e+04 -1.51918e+04 -1.25514e+05 3.13875e+04 -9.41262e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -2.76279e+01 2.06340e-04 DD step 31705499 load imb.: force 22.6% Step Time Lambda 31705500 634110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95747e+03 1.22583e+04 4.69509e+01 7.55574e+01 -9.06716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53374e+04 -1.51358e+04 -1.25806e+05 3.12766e+04 -9.45299e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 6.18501e+01 1.97499e-04 DD step 31705999 load imb.: force 18.4% Step Time Lambda 31706000 634120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01862e+03 1.22222e+04 4.65675e+01 7.45865e+01 -9.09894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49947e+04 -1.52511e+04 -1.25873e+05 3.12632e+04 -9.46099e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 -3.14580e+01 1.90219e-04 DD step 31706499 load imb.: force 19.3% Step Time Lambda 31706500 634130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89745e+03 1.21752e+04 2.68579e+01 4.77460e+01 -9.07640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42851e+04 -1.52070e+04 -1.25109e+05 3.13491e+04 -9.37599e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 -5.16443e+01 1.91039e-04 DD step 31706999 load imb.: force 19.3% Step Time Lambda 31707000 634140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22085e+03 1.24967e+04 4.44367e+01 5.94286e+01 -9.08357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53992e+04 -1.54782e+04 -1.25892e+05 3.16916e+04 -9.42000e+04 Temperature Pressure (bar) Constr. rmsd 3.03146e+02 9.37595e+01 1.97183e-04 DD step 31707499 load imb.: force 20.0% Step Time Lambda 31707500 634150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97863e+03 1.23837e+04 5.18126e+01 6.85413e+01 -9.06080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49018e+04 -1.52644e+04 -1.25292e+05 3.14122e+04 -9.38793e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 6.45569e+01 1.98337e-04 DD step 31707999 load imb.: force 21.3% Step Time Lambda 31708000 634160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85378e+03 1.22380e+04 2.96154e+01 5.84885e+01 -9.12355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49079e+04 -1.52418e+04 -1.26205e+05 3.20683e+04 -9.41369e+04 Temperature Pressure (bar) Constr. rmsd 3.06749e+02 1.23671e+02 2.08426e-04 DD step 31708499 load imb.: force 19.9% Step Time Lambda 31708500 634170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84834e+03 1.22387e+04 3.89723e+01 6.11882e+01 -9.14058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51940e+04 -1.52714e+04 -1.26684e+05 3.19746e+04 -9.47094e+04 Temperature Pressure (bar) Constr. rmsd 3.05852e+02 -6.43829e+01 1.98440e-04 DD step 31708999 load imb.: force 21.0% Step Time Lambda 31709000 634180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99706e+03 1.21964e+04 2.38612e+01 4.14343e+01 -9.11538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48509e+04 -1.53530e+04 -1.26099e+05 3.15814e+04 -9.45174e+04 Temperature Pressure (bar) Constr. rmsd 3.02092e+02 -1.65014e+01 1.98231e-04 DD step 31709499 load imb.: force 16.0% Step Time Lambda 31709500 634190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18634e+03 1.23234e+04 4.34195e+01 6.41550e+01 -9.10516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49545e+04 -1.53117e+04 -1.25701e+05 3.11733e+04 -9.45272e+04 Temperature Pressure (bar) Constr. rmsd 2.98188e+02 -8.54579e+01 1.93463e-04 DD step 31709999 load imb.: force 19.0% Step Time Lambda 31710000 634200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09381e+03 1.22155e+04 3.04158e+01 8.08645e+01 -9.13606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49734e+04 -1.53313e+04 -1.26245e+05 3.10294e+04 -9.52152e+04 Temperature Pressure (bar) Constr. rmsd 2.96811e+02 -8.22354e+01 1.91566e-04 DD step 31710499 load imb.: force 20.9% Step Time Lambda 31710500 634210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95675e+03 1.23191e+04 4.31971e+01 5.16744e+01 -9.15293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46963e+04 -1.52476e+04 -1.26102e+05 3.08066e+04 -9.52959e+04 Temperature Pressure (bar) Constr. rmsd 2.94680e+02 -2.14181e+01 1.90324e-04 DD step 31710999 load imb.: force 20.1% Step Time Lambda 31711000 634220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18876e+03 1.20995e+04 3.48708e+01 7.09532e+01 -9.13328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47049e+04 -1.53197e+04 -1.25963e+05 3.12976e+04 -9.46657e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 2.92662e+01 1.95136e-04 DD step 31711499 load imb.: force 19.4% Step Time Lambda 31711500 634230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98795e+03 1.21381e+04 4.45392e+01 4.97536e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46410e+04 -1.52651e+04 -1.25762e+05 3.20296e+04 -9.37325e+04 Temperature Pressure (bar) Constr. rmsd 3.06379e+02 1.06825e+01 2.01494e-04 DD step 31711999 load imb.: force 19.9% Step Time Lambda 31712000 634240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00812e+03 1.23743e+04 3.70938e+01 5.50963e+01 -9.13726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52457e+04 -1.53254e+04 -1.26469e+05 3.15080e+04 -9.49610e+04 Temperature Pressure (bar) Constr. rmsd 3.01390e+02 6.60299e+01 2.05381e-04 DD step 31712499 load imb.: force 19.1% Step Time Lambda 31712500 634250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03718e+03 1.22395e+04 3.23628e+01 4.34575e+01 -9.09547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47926e+04 -1.52593e+04 -1.25654e+05 3.16570e+04 -9.39971e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 -7.36213e+01 1.99602e-04 DD step 31712999 load imb.: force 20.2% Step Time Lambda 31713000 634260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05682e+03 1.22464e+04 4.22785e+01 7.13541e+01 -9.15083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44021e+04 -1.51717e+04 -1.25665e+05 3.12405e+04 -9.44247e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 -7.22889e+01 1.97428e-04 DD step 31713499 load imb.: force 22.6% Step Time Lambda 31713500 634270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97427e+03 1.22560e+04 2.70658e+01 5.80999e+01 -9.13772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45950e+04 -1.53395e+04 -1.25996e+05 3.13085e+04 -9.46878e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 -1.28858e+01 1.98187e-04 DD step 31713999 load imb.: force 22.3% Step Time Lambda 31714000 634280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15860e+03 1.22338e+04 4.72392e+01 5.40545e+01 -9.09445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47678e+04 -1.52534e+04 -1.25472e+05 3.14173e+04 -9.40547e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 4.17726e+01 1.99666e-04 DD step 31714499 load imb.: force 20.9% Step Time Lambda 31714500 634290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99177e+03 1.24581e+04 2.26773e+01 6.00960e+01 -9.04930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51333e+04 -1.54622e+04 -1.25556e+05 3.14822e+04 -9.40736e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 2.24379e+01 2.01104e-04 DD step 31714999 load imb.: force 20.3% Step Time Lambda 31715000 634300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06214e+03 1.24295e+04 4.25132e+01 6.49803e+01 -9.08629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55279e+04 -1.53449e+04 -1.26137e+05 3.13430e+04 -9.47936e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 -9.46035e+00 1.93967e-04 DD step 31715499 load imb.: force 17.7% Step Time Lambda 31715500 634310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09394e+03 1.22954e+04 2.66929e+01 4.35740e+01 -9.11450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41864e+04 -1.52157e+04 -1.25088e+05 3.10757e+04 -9.40118e+04 Temperature Pressure (bar) Constr. rmsd 2.97255e+02 -9.82357e+01 1.87457e-04 DD step 31715999 load imb.: force 19.3% Step Time Lambda 31716000 634320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00097e+03 1.23072e+04 3.48234e+01 6.01098e+01 -9.07278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52824e+04 -1.54371e+04 -1.26044e+05 3.13089e+04 -9.47353e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 -1.36370e+01 2.04898e-04 DD step 31716499 load imb.: force 19.9% Step Time Lambda 31716500 634330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08446e+03 1.24443e+04 3.56352e+01 6.96374e+01 -9.08594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49420e+04 -1.52591e+04 -1.25427e+05 3.13249e+04 -9.41017e+04 Temperature Pressure (bar) Constr. rmsd 2.99638e+02 3.42829e+01 1.96434e-04 DD step 31716999 load imb.: force 18.7% Step Time Lambda 31717000 634340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08370e+03 1.24582e+04 3.92147e+01 5.67269e+01 -9.08404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46016e+04 -1.53102e+04 -1.25114e+05 3.14235e+04 -9.36909e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 6.08558e+01 1.96023e-04 DD step 31717499 load imb.: force 28.8% Step Time Lambda 31717500 634350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09801e+03 1.21898e+04 2.99198e+01 6.06033e+01 -9.16540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46812e+04 -1.52310e+04 -1.26188e+05 3.20169e+04 -9.41709e+04 Temperature Pressure (bar) Constr. rmsd 3.06257e+02 2.30521e+01 1.92048e-04 DD step 31717999 load imb.: force 20.4% Step Time Lambda 31718000 634360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01383e+03 1.20527e+04 2.95694e+01 7.38658e+01 -9.10464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37945e+04 -1.50641e+04 -1.24735e+05 3.11242e+04 -9.36109e+04 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 2.51600e+01 1.95735e-04 DD step 31718499 load imb.: force 21.6% Step Time Lambda 31718500 634370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23107e+03 1.23158e+04 3.76638e+01 7.68204e+01 -9.15463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47773e+04 -1.54624e+04 -1.26125e+05 3.11835e+04 -9.49412e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 -7.01584e+00 1.95619e-04 DD step 31718999 load imb.: force 22.1% Step Time Lambda 31719000 634380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02654e+03 1.22694e+04 2.79505e+01 6.23339e+01 -9.10218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41284e+04 -1.52669e+04 -1.25031e+05 3.13753e+04 -9.36556e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 1.49806e+01 1.83581e-04 DD step 31719499 load imb.: force 20.9% Step Time Lambda 31719500 634390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24736e+03 1.24557e+04 4.70589e+01 6.21435e+01 -9.10106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51577e+04 -1.54219e+04 -1.25778e+05 3.15456e+04 -9.42324e+04 Temperature Pressure (bar) Constr. rmsd 3.01749e+02 -2.43057e+01 2.03875e-04 DD step 31719999 load imb.: force 18.8% Step Time Lambda 31720000 634400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11111e+03 1.23916e+04 4.00922e+01 7.04086e+01 -9.04918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48622e+04 -1.51541e+04 -1.24895e+05 3.12807e+04 -9.36142e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 9.79054e+01 1.88517e-04 DD step 31720499 load imb.: force 19.6% Step Time Lambda 31720500 634410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21505e+03 1.23560e+04 4.48484e+01 6.16257e+01 -9.10896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47883e+04 -1.53061e+04 -1.25506e+05 3.13715e+04 -9.41350e+04 Temperature Pressure (bar) Constr. rmsd 3.00083e+02 -2.71039e+01 1.94342e-04 DD step 31720999 load imb.: force 19.6% Step Time Lambda 31721000 634420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99558e+03 1.21263e+04 2.97947e+01 6.88919e+01 -9.11689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42958e+04 -1.50710e+04 -1.25315e+05 3.17040e+04 -9.36112e+04 Temperature Pressure (bar) Constr. rmsd 3.03264e+02 -7.81311e+01 2.02346e-04 DD step 31721499 load imb.: force 20.8% Step Time Lambda 31721500 634430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99336e+03 1.22227e+04 2.59476e+01 4.96241e+01 -9.07706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49710e+04 -1.52640e+04 -1.25714e+05 3.15528e+04 -9.41612e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 -1.46623e+01 1.93541e-04 DD step 31721999 load imb.: force 18.0% Step Time Lambda 31722000 634440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15197e+03 1.22202e+04 4.71790e+01 6.39183e+01 -9.10539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48062e+04 -1.55084e+04 -1.25885e+05 3.04489e+04 -9.54363e+04 Temperature Pressure (bar) Constr. rmsd 2.91258e+02 -8.16712e+01 1.83634e-04 DD step 31722499 load imb.: force 18.7% Step Time Lambda 31722500 634450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09854e+03 1.23054e+04 5.07253e+01 6.48572e+01 -9.09790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50484e+04 -1.52916e+04 -1.25800e+05 3.17142e+04 -9.40853e+04 Temperature Pressure (bar) Constr. rmsd 3.03362e+02 -2.11744e+00 2.02016e-04 DD step 31722999 load imb.: force 20.3% Step Time Lambda 31723000 634460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04681e+03 1.20857e+04 3.26772e+01 5.85774e+01 -9.09998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45939e+04 -1.51630e+04 -1.25533e+05 3.13390e+04 -9.41940e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 1.27932e+02 1.96028e-04 DD step 31723499 load imb.: force 25.4% Step Time Lambda 31723500 634470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16097e+03 1.21408e+04 2.96337e+01 6.54993e+01 -9.07833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46706e+04 -1.51344e+04 -1.25191e+05 3.15080e+04 -9.36834e+04 Temperature Pressure (bar) Constr. rmsd 3.01389e+02 1.61924e+01 1.97406e-04 DD step 31723999 load imb.: force 21.3% Step Time Lambda 31724000 634480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92013e+03 1.21675e+04 4.74176e+01 5.47642e+01 -9.11439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47146e+04 -1.52565e+04 -1.25925e+05 3.14497e+04 -9.44756e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 1.89239e+00 1.99166e-04 DD step 31724499 load imb.: force 19.4% Step Time Lambda 31724500 634490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94163e+03 1.23888e+04 5.49760e+01 4.92112e+01 -9.13687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51675e+04 -1.53064e+04 -1.26408e+05 3.11869e+04 -9.52210e+04 Temperature Pressure (bar) Constr. rmsd 2.98318e+02 -6.22198e+01 1.90899e-04 DD step 31724999 load imb.: force 18.2% Step Time Lambda 31725000 634500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03702e+03 1.20920e+04 3.16366e+01 6.46097e+01 -9.11907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45343e+04 -1.50174e+04 -1.25517e+05 3.08317e+04 -9.46853e+04 Temperature Pressure (bar) Constr. rmsd 2.94921e+02 -1.73814e+00 1.88756e-04 DD step 31725499 load imb.: force 19.2% Step Time Lambda 31725500 634510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10600e+03 1.21658e+04 3.44270e+01 5.93792e+01 -9.11302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50745e+04 -1.51555e+04 -1.25994e+05 3.10930e+04 -9.49015e+04 Temperature Pressure (bar) Constr. rmsd 2.97420e+02 -8.29392e+01 1.99685e-04 DD step 31725999 load imb.: force 17.7% Step Time Lambda 31726000 634520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12617e+03 1.22469e+04 3.47171e+01 6.89696e+01 -9.10662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49944e+04 -1.52507e+04 -1.25835e+05 3.11835e+04 -9.46511e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 4.40345e+01 1.88054e-04 DD step 31726499 load imb.: force 18.1% Step Time Lambda 31726500 634530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16355e+03 1.23211e+04 4.13479e+01 6.08586e+01 -9.05729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51873e+04 -1.54555e+04 -1.25629e+05 3.15307e+04 -9.40982e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 5.12856e+01 1.97907e-04 DD step 31726999 load imb.: force 17.7% Step Time Lambda 31727000 634540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11267e+03 1.23439e+04 3.22337e+01 4.10131e+01 -9.15165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49160e+04 -1.53428e+04 -1.26245e+05 3.13127e+04 -9.49328e+04 Temperature Pressure (bar) Constr. rmsd 2.99521e+02 7.12340e+00 2.08159e-04 DD step 31727499 load imb.: force 17.3% Step Time Lambda 31727500 634550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93768e+03 1.23742e+04 4.42956e+01 3.73932e+01 -9.09995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45878e+04 -1.52366e+04 -1.25430e+05 3.12799e+04 -9.41504e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 -4.74364e+01 1.92640e-04 DD step 31727999 load imb.: force 16.2% Step Time Lambda 31728000 634560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18088e+03 1.23212e+04 3.63746e+01 7.56441e+01 -9.15061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47858e+04 -1.53093e+04 -1.25987e+05 3.18135e+04 -9.41737e+04 Temperature Pressure (bar) Constr. rmsd 3.04311e+02 1.57135e+00 2.00568e-04 DD step 31728499 load imb.: force 21.3% Step Time Lambda 31728500 634570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03110e+03 1.22472e+04 3.71479e+01 6.22372e+01 -9.08415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49435e+04 -1.52011e+04 -1.25608e+05 3.11202e+04 -9.44882e+04 Temperature Pressure (bar) Constr. rmsd 2.97679e+02 5.81188e+01 1.88916e-04 DD step 31728999 load imb.: force 19.4% Step Time Lambda 31729000 634580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95834e+03 1.22085e+04 3.89801e+01 4.99692e+01 -9.12113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47220e+04 -1.52319e+04 -1.25909e+05 3.13115e+04 -9.45979e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 -2.91935e+01 1.93224e-04 DD step 31729499 load imb.: force 19.9% Step Time Lambda 31729500 634590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25337e+03 1.24079e+04 4.04178e+01 8.72669e+01 -9.09492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55089e+04 -1.52848e+04 -1.25954e+05 3.11878e+04 -9.47660e+04 Temperature Pressure (bar) Constr. rmsd 2.98327e+02 4.90673e+01 1.96809e-04 DD step 31729999 load imb.: force 19.9% Step Time Lambda 31730000 634600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83534e+03 1.21838e+04 2.94126e+01 5.80335e+01 -9.14136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46536e+04 -1.51344e+04 -1.26095e+05 3.13562e+04 -9.47389e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 -1.25420e+02 2.00429e-04 DD step 31730499 load imb.: force 18.9% Step Time Lambda 31730500 634610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98875e+03 1.22875e+04 2.47070e+01 5.61441e+01 -9.11229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43874e+04 -1.52236e+04 -1.25377e+05 3.12082e+04 -9.41687e+04 Temperature Pressure (bar) Constr. rmsd 2.98521e+02 -7.75171e+01 2.04430e-04 DD step 31730999 load imb.: force 18.9% Step Time Lambda 31731000 634620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10100e+03 1.23383e+04 4.64796e+01 6.72189e+01 -9.07653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51962e+04 -1.53234e+04 -1.25732e+05 3.14502e+04 -9.42818e+04 Temperature Pressure (bar) Constr. rmsd 3.00836e+02 3.69706e+01 1.92332e-04 DD step 31731499 load imb.: force 19.1% Step Time Lambda 31731500 634630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97338e+03 1.22935e+04 5.33831e+01 5.76054e+01 -9.10100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46448e+04 -1.52351e+04 -1.25512e+05 3.14675e+04 -9.40445e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 7.48859e+01 1.96108e-04 DD step 31731999 load imb.: force 22.6% Step Time Lambda 31732000 634640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99374e+03 1.22627e+04 5.29094e+01 6.25292e+01 -9.12053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49118e+04 -1.51322e+04 -1.25877e+05 3.12628e+04 -9.46147e+04 Temperature Pressure (bar) Constr. rmsd 2.99043e+02 -1.29710e+01 1.93678e-04 DD step 31732499 load imb.: force 18.8% Step Time Lambda 31732500 634650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93676e+03 1.25743e+04 4.19774e+01 7.68179e+01 -9.09878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49156e+04 -1.52584e+04 -1.25532e+05 3.13362e+04 -9.41958e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 -9.67964e+01 1.81876e-04 DD step 31732999 load imb.: force 19.4% Step Time Lambda 31733000 634660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03844e+03 1.24172e+04 3.31036e+01 7.22263e+01 -9.07569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50422e+04 -1.53482e+04 -1.25586e+05 3.11688e+04 -9.44174e+04 Temperature Pressure (bar) Constr. rmsd 2.98145e+02 -1.01741e+02 1.97398e-04 DD step 31733499 load imb.: force 19.2% Step Time Lambda 31733500 634670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36775e+03 1.23138e+04 4.54481e+01 6.20040e+01 -9.09723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48904e+04 -1.52922e+04 -1.25366e+05 3.15025e+04 -9.38633e+04 Temperature Pressure (bar) Constr. rmsd 3.01337e+02 8.11756e+01 1.96415e-04 DD step 31733999 load imb.: force 17.5% Step Time Lambda 31734000 634680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21260e+03 1.21899e+04 3.20767e+01 6.70307e+01 -9.15020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42428e+04 -1.52439e+04 -1.25487e+05 3.14179e+04 -9.40692e+04 Temperature Pressure (bar) Constr. rmsd 3.00528e+02 -3.37634e+01 1.90155e-04 DD step 31734499 load imb.: force 20.0% Step Time Lambda 31734500 634690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87491e+03 1.21277e+04 5.18127e+01 5.46220e+01 -9.05737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44809e+04 -1.52064e+04 -1.25152e+05 3.16710e+04 -9.34810e+04 Temperature Pressure (bar) Constr. rmsd 3.02948e+02 -1.92607e+01 1.97707e-04 DD step 31734999 load imb.: force 17.5% Step Time Lambda 31735000 634700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21304e+03 1.23218e+04 2.78755e+01 6.17277e+01 -9.15268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48226e+04 -1.53828e+04 -1.26108e+05 3.18525e+04 -9.42553e+04 Temperature Pressure (bar) Constr. rmsd 3.04685e+02 -9.53604e+01 2.04516e-04 DD step 31735499 load imb.: force 19.0% Step Time Lambda 31735500 634710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01025e+03 1.21920e+04 3.58598e+01 5.86634e+01 -9.11183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41678e+04 -1.52598e+04 -1.25249e+05 3.11064e+04 -9.41427e+04 Temperature Pressure (bar) Constr. rmsd 2.97548e+02 7.71549e+01 1.99979e-04 DD step 31735999 load imb.: force 24.4% Step Time Lambda 31736000 634720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05637e+03 1.23004e+04 3.97249e+01 9.32240e+01 -9.16059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44893e+04 -1.51604e+04 -1.25766e+05 3.16134e+04 -9.41525e+04 Temperature Pressure (bar) Constr. rmsd 3.02398e+02 -2.77542e+01 2.00142e-04 DD step 31736499 load imb.: force 22.3% Step Time Lambda 31736500 634730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00367e+03 1.22902e+04 3.86447e+01 5.54932e+01 -9.09757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48817e+04 -1.52716e+04 -1.25741e+05 3.11116e+04 -9.46295e+04 Temperature Pressure (bar) Constr. rmsd 2.97598e+02 -9.52418e+00 1.90787e-04 DD step 31736999 load imb.: force 18.1% Step Time Lambda 31737000 634740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06144e+03 1.24774e+04 3.40448e+01 7.83993e+01 -9.08069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50213e+04 -1.52142e+04 -1.25391e+05 3.15318e+04 -9.38594e+04 Temperature Pressure (bar) Constr. rmsd 3.01617e+02 -8.32706e+00 1.90714e-04 DD step 31737499 load imb.: force 20.3% Step Time Lambda 31737500 634750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98425e+03 1.22746e+04 3.28672e+01 6.67125e+01 -9.10238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47452e+04 -1.51973e+04 -1.25608e+05 3.12542e+04 -9.43536e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 2.68024e+01 1.93988e-04 DD step 31737999 load imb.: force 21.4% Step Time Lambda 31738000 634760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10812e+03 1.22177e+04 4.61554e+01 6.37859e+01 -9.10619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42252e+04 -1.51382e+04 -1.24990e+05 3.12335e+04 -9.37560e+04 Temperature Pressure (bar) Constr. rmsd 2.98764e+02 5.21483e+01 1.95196e-04 DD step 31738499 load imb.: force 16.3% Step Time Lambda 31738500 634770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19847e+03 1.21946e+04 3.95722e+01 5.37667e+01 -9.08207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47089e+04 -1.52167e+04 -1.25260e+05 3.16029e+04 -9.36569e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 -8.02318e+00 1.92897e-04 DD step 31738999 load imb.: force 18.7% Step Time Lambda 31739000 634780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06755e+03 1.23229e+04 3.31494e+01 6.15679e+01 -9.08152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46484e+04 -1.53132e+04 -1.25292e+05 3.10599e+04 -9.42318e+04 Temperature Pressure (bar) Constr. rmsd 2.97103e+02 1.08618e+02 1.91932e-04 DD step 31739499 load imb.: force 19.3% Step Time Lambda 31739500 634790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05066e+03 1.23123e+04 5.48757e+01 7.46738e+01 -9.10249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44306e+04 -1.52501e+04 -1.25213e+05 3.17150e+04 -9.34979e+04 Temperature Pressure (bar) Constr. rmsd 3.03369e+02 3.64491e+01 1.84129e-04 DD step 31739999 load imb.: force 22.0% Step Time Lambda 31740000 634800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13082e+03 1.21701e+04 3.37475e+01 5.61655e+01 -9.10979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45933e+04 -1.52636e+04 -1.25564e+05 3.14606e+04 -9.41034e+04 Temperature Pressure (bar) Constr. rmsd 3.00936e+02 4.50769e+01 1.92476e-04 DD step 31740499 load imb.: force 18.8% Step Time Lambda 31740500 634810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98928e+03 1.22825e+04 2.27344e+01 6.32988e+01 -9.09431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45847e+04 -1.51712e+04 -1.25341e+05 3.11950e+04 -9.41461e+04 Temperature Pressure (bar) Constr. rmsd 2.98395e+02 -9.47987e+00 1.91169e-04 DD step 31740999 load imb.: force 20.2% Step Time Lambda 31741000 634820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07740e+03 1.26286e+04 3.63331e+01 5.52667e+01 -9.14563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52019e+04 -1.51764e+04 -1.26037e+05 3.09075e+04 -9.51295e+04 Temperature Pressure (bar) Constr. rmsd 2.95645e+02 -6.67809e+01 2.05102e-04 DD step 31741499 load imb.: force 21.4% Step Time Lambda 31741500 634830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09016e+03 1.22256e+04 4.53246e+01 7.51573e+01 -9.09326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46364e+04 -1.51808e+04 -1.25314e+05 3.16473e+04 -9.36662e+04 Temperature Pressure (bar) Constr. rmsd 3.02722e+02 -4.45510e+01 1.95001e-04 DD step 31741999 load imb.: force 23.4% Step Time Lambda 31742000 634840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09385e+03 1.23476e+04 2.12248e+01 7.22879e+01 -9.14255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46262e+04 -1.52108e+04 -1.25727e+05 3.10819e+04 -9.46455e+04 Temperature Pressure (bar) Constr. rmsd 2.97314e+02 -6.61352e+01 1.99728e-04 DD step 31742499 load imb.: force 19.2% Step Time Lambda 31742500 634850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03293e+03 1.23230e+04 3.11925e+01 7.27913e+01 -9.04006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46936e+04 -1.53557e+04 -1.24990e+05 3.16799e+04 -9.33100e+04 Temperature Pressure (bar) Constr. rmsd 3.03034e+02 -8.47721e+01 1.98610e-04 DD step 31742999 load imb.: force 21.5% Step Time Lambda 31743000 634860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03143e+03 1.21804e+04 3.78707e+01 5.47534e+01 -9.08910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54099e+04 -1.52632e+04 -1.26260e+05 3.09833e+04 -9.52764e+04 Temperature Pressure (bar) Constr. rmsd 2.96370e+02 6.77828e+01 1.92297e-04 DD step 31743499 load imb.: force 19.7% Step Time Lambda 31743500 634870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27812e+03 1.25035e+04 3.05299e+01 3.51496e+01 -9.07577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49226e+04 -1.55512e+04 -1.25384e+05 3.16630e+04 -9.37212e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 -2.89039e+01 1.96552e-04 DD step 31743999 load imb.: force 20.9% Step Time Lambda 31744000 634880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06365e+03 1.21647e+04 3.41483e+01 6.05267e+01 -9.10977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44535e+04 -1.51223e+04 -1.25351e+05 3.09029e+04 -9.44476e+04 Temperature Pressure (bar) Constr. rmsd 2.95602e+02 -1.42016e+01 1.89800e-04 DD step 31744499 load imb.: force 20.9% Step Time Lambda 31744500 634890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07953e+03 1.22578e+04 3.60415e+01 6.84193e+01 -9.07080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48902e+04 -1.52458e+04 -1.25402e+05 3.15504e+04 -9.38518e+04 Temperature Pressure (bar) Constr. rmsd 3.01795e+02 -2.00628e+01 2.01935e-04 DD step 31744999 load imb.: force 21.0% Step Time Lambda 31745000 634900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08841e+03 1.23067e+04 2.16088e+01 5.82336e+01 -9.09723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56004e+04 -1.53383e+04 -1.26436e+05 3.08073e+04 -9.56288e+04 Temperature Pressure (bar) Constr. rmsd 2.94686e+02 1.26328e+02 1.95114e-04 DD step 31745499 load imb.: force 16.8% Step Time Lambda 31745500 634910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96445e+03 1.22792e+04 3.92417e+01 5.35731e+01 -9.05737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48569e+04 -1.49895e+04 -1.25084e+05 3.15109e+04 -9.35728e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 2.80701e+01 1.96162e-04 DD step 31745999 load imb.: force 17.9% Step Time Lambda 31746000 634920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17859e+03 1.22180e+04 4.75815e+01 3.99373e+01 -9.07019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43767e+04 -1.51997e+04 -1.24794e+05 3.13132e+04 -9.34810e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 4.10371e+01 1.85557e-04 DD step 31746499 load imb.: force 17.7% Step Time Lambda 31746500 634930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05828e+03 1.21194e+04 2.19677e+01 6.80338e+01 -9.13917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48780e+04 -1.50446e+04 -1.26047e+05 3.14488e+04 -9.45979e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 5.88910e+01 1.91088e-04 DD step 31746999 load imb.: force 18.8% Step Time Lambda 31747000 634940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01692e+03 1.23789e+04 2.24707e+01 5.60665e+01 -9.10477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48169e+04 -1.51208e+04 -1.25511e+05 3.18216e+04 -9.36894e+04 Temperature Pressure (bar) Constr. rmsd 3.04389e+02 1.96463e+01 2.04414e-04 DD step 31747499 load imb.: force 21.5% Step Time Lambda 31747500 634950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14988e+03 1.25176e+04 3.28730e+01 6.50013e+01 -9.13184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46852e+04 -1.52789e+04 -1.25517e+05 3.19670e+04 -9.35502e+04 Temperature Pressure (bar) Constr. rmsd 3.05780e+02 -2.88323e+01 1.87540e-04 DD step 31747999 load imb.: force 19.7% Step Time Lambda 31748000 634960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22010e+03 1.25056e+04 3.23464e+01 6.07285e+01 -9.12772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48569e+04 -1.53980e+04 -1.25713e+05 3.11465e+04 -9.45668e+04 Temperature Pressure (bar) Constr. rmsd 2.97931e+02 7.58557e+00 1.99128e-04 DD step 31748499 load imb.: force 21.3% Step Time Lambda 31748500 634970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00652e+03 1.21699e+04 3.16266e+01 5.88825e+01 -9.06255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45998e+04 -1.52437e+04 -1.25202e+05 3.14679e+04 -9.37342e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 -3.76594e+01 1.92333e-04 DD step 31748999 load imb.: force 18.1% Step Time Lambda 31749000 634980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07408e+03 1.21722e+04 3.30638e+01 3.82875e+01 -9.08988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48813e+04 -1.52894e+04 -1.25752e+05 3.11532e+04 -9.45986e+04 Temperature Pressure (bar) Constr. rmsd 2.97995e+02 7.17374e+01 1.87271e-04 DD step 31749499 load imb.: force 22.3% Step Time Lambda 31749500 634990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97023e+03 1.22993e+04 5.62789e+01 6.06775e+01 -9.12175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50737e+04 -1.53370e+04 -1.26242e+05 3.15500e+04 -9.46917e+04 Temperature Pressure (bar) Constr. rmsd 3.01791e+02 3.52070e+01 1.93370e-04 DD step 31749999 load imb.: force 21.4% Step Time Lambda 31750000 635000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02789e+03 1.23798e+04 3.04301e+01 5.31751e+01 -9.08248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52185e+04 -1.53589e+04 -1.25911e+05 3.07748e+04 -9.51360e+04 Temperature Pressure (bar) Constr. rmsd 2.94376e+02 -1.97524e+01 1.89644e-04 DD step 31750499 load imb.: force 20.7% Step Time Lambda 31750500 635010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14449e+03 1.24334e+04 2.18864e+01 6.06594e+01 -9.09996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50058e+04 -1.53537e+04 -1.25699e+05 3.13215e+04 -9.43771e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 4.61517e+01 1.85642e-04 DD step 31750999 load imb.: force 20.9% Step Time Lambda 31751000 635020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17239e+03 1.22029e+04 2.31888e+01 5.61355e+01 -9.07984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.51212e+04 -1.25188e+05 3.18122e+04 -9.33762e+04 Temperature Pressure (bar) Constr. rmsd 3.04300e+02 8.45420e+01 2.07599e-04 DD step 31751499 load imb.: force 19.5% Step Time Lambda 31751500 635030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00510e+03 1.24508e+04 3.43484e+01 5.29800e+01 -9.09487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45241e+04 -1.53624e+04 -1.25292e+05 3.10711e+04 -9.42208e+04 Temperature Pressure (bar) Constr. rmsd 2.97210e+02 -9.72669e+01 1.95652e-04 DD step 31751999 load imb.: force 17.4% Step Time Lambda 31752000 635040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29981e+03 1.22266e+04 3.94844e+01 5.27559e+01 -9.12612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50011e+04 -1.52728e+04 -1.25916e+05 3.10911e+04 -9.48254e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 3.24109e+01 2.08064e-04 DD step 31752499 load imb.: force 20.5% Step Time Lambda 31752500 635050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05081e+03 1.22023e+04 4.90890e+01 5.48350e+01 -9.15206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46041e+04 -1.52069e+04 -1.25975e+05 3.11575e+04 -9.48171e+04 Temperature Pressure (bar) Constr. rmsd 2.98037e+02 6.59633e+00 2.04575e-04 DD step 31752999 load imb.: force 23.3% Step Time Lambda 31753000 635060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14576e+03 1.21221e+04 2.08121e+01 5.87581e+01 -9.11358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45177e+04 -1.51823e+04 -1.25488e+05 3.13157e+04 -9.41726e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 6.72106e+00 1.93043e-04 DD step 31753499 load imb.: force 19.1% Step Time Lambda 31753500 635070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19817e+03 1.24549e+04 4.54203e+01 7.43737e+01 -9.13556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45996e+04 -1.54084e+04 -1.25591e+05 3.17454e+04 -9.38453e+04 Temperature Pressure (bar) Constr. rmsd 3.03661e+02 -6.55212e+01 1.88427e-04 DD step 31753999 load imb.: force 22.0% Step Time Lambda 31754000 635080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83657e+03 1.21790e+04 2.72499e+01 6.50370e+01 -9.06364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50108e+04 -1.51430e+04 -1.25682e+05 3.17052e+04 -9.39771e+04 Temperature Pressure (bar) Constr. rmsd 3.03276e+02 -4.71017e+01 2.01036e-04 DD step 31754499 load imb.: force 18.1% Step Time Lambda 31754500 635090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14737e+03 1.25800e+04 3.91164e+01 6.71055e+01 -9.15910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49276e+04 -1.51954e+04 -1.25880e+05 3.12838e+04 -9.45965e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 4.57296e+01 1.92110e-04 DD step 31754999 load imb.: force 19.7% Step Time Lambda 31755000 635100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00651e+03 1.23309e+04 2.73140e+01 5.72092e+01 -9.06437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46479e+04 -1.52883e+04 -1.25158e+05 3.11393e+04 -9.40186e+04 Temperature Pressure (bar) Constr. rmsd 2.97862e+02 -5.66831e+01 1.98316e-04 DD step 31755499 load imb.: force 17.6% Step Time Lambda 31755500 635110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00762e+03 1.24022e+04 2.21472e+01 7.80114e+01 -9.11383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48083e+04 -1.51926e+04 -1.25629e+05 3.17003e+04 -9.39289e+04 Temperature Pressure (bar) Constr. rmsd 3.03228e+02 -9.52866e+01 1.90994e-04 DD step 31755999 load imb.: force 19.5% Step Time Lambda 31756000 635120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91805e+03 1.23010e+04 3.11914e+01 8.14909e+01 -9.11699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45219e+04 -1.51301e+04 -1.25490e+05 3.17054e+04 -9.37847e+04 Temperature Pressure (bar) Constr. rmsd 3.03278e+02 -3.80173e+01 1.94658e-04 DD step 31756499 load imb.: force 17.5% Step Time Lambda 31756500 635130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97348e+03 1.20434e+04 3.11942e+01 5.65521e+01 -9.08472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45115e+04 -1.50101e+04 -1.25264e+05 3.14100e+04 -9.38541e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 5.45544e+01 1.92948e-04 DD step 31756999 load imb.: force 18.5% Step Time Lambda 31757000 635140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92613e+03 1.21654e+04 3.46503e+01 8.02285e+01 -9.05596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47472e+04 -1.51488e+04 -1.25249e+05 3.12636e+04 -9.39855e+04 Temperature Pressure (bar) Constr. rmsd 2.99052e+02 -2.76008e+00 1.86565e-04 DD step 31757499 load imb.: force 17.2% Step Time Lambda 31757500 635150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92175e+03 1.23358e+04 3.79114e+01 7.02069e+01 -9.09899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46770e+04 -1.52652e+04 -1.25567e+05 3.12921e+04 -9.42745e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 3.35294e+01 1.96832e-04 DD step 31757999 load imb.: force 20.2% Step Time Lambda 31758000 635160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14250e+03 1.24684e+04 3.12417e+01 5.77641e+01 -9.10470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52031e+04 -1.53480e+04 -1.25898e+05 3.10871e+04 -9.48110e+04 Temperature Pressure (bar) Constr. rmsd 2.97363e+02 -5.99798e+01 1.92036e-04 DD step 31758499 load imb.: force 18.0% Step Time Lambda 31758500 635170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04479e+03 1.23809e+04 3.54164e+01 5.33890e+01 -9.09687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46156e+04 -1.53626e+04 -1.25432e+05 3.16829e+04 -9.37495e+04 Temperature Pressure (bar) Constr. rmsd 3.03062e+02 -2.00469e+01 2.02794e-04 DD step 31758999 load imb.: force 17.6% Step Time Lambda 31759000 635180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16115e+03 1.21026e+04 3.48264e+01 4.74314e+01 -9.09936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47152e+04 -1.50475e+04 -1.25410e+05 3.13323e+04 -9.40780e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 1.08273e+02 1.92624e-04 DD step 31759499 load imb.: force 21.8% Step Time Lambda 31759500 635190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13972e+03 1.23219e+04 3.14366e+01 6.26997e+01 -9.07606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49493e+04 -1.53375e+04 -1.25492e+05 3.17219e+04 -9.37698e+04 Temperature Pressure (bar) Constr. rmsd 3.03435e+02 1.66595e+01 1.94130e-04 DD step 31759999 load imb.: force 22.0% Step Time Lambda 31760000 635200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07779e+03 1.21374e+04 2.23728e+01 5.08778e+01 -9.07440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45668e+04 -1.52503e+04 -1.25273e+05 3.14700e+04 -9.38027e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 -1.21960e+02 1.94000e-04 DD step 31760499 load imb.: force 23.0% Step Time Lambda 31760500 635210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18457e+03 1.22272e+04 4.14541e+01 4.96317e+01 -9.11594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49465e+04 -1.53448e+04 -1.25948e+05 3.14302e+04 -9.45177e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 -2.78365e+01 1.99124e-04 DD step 31760999 load imb.: force 19.5% Step Time Lambda 31761000 635220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98857e+03 1.22311e+04 3.32465e+01 7.45749e+01 -9.11356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49670e+04 -1.52118e+04 -1.25987e+05 3.18719e+04 -9.41150e+04 Temperature Pressure (bar) Constr. rmsd 3.04871e+02 3.70347e+01 2.06298e-04 DD step 31761499 load imb.: force 21.9% Step Time Lambda 31761500 635230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03481e+03 1.24351e+04 3.26537e+01 5.92076e+01 -9.16314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52513e+04 -1.54393e+04 -1.26760e+05 3.15864e+04 -9.51738e+04 Temperature Pressure (bar) Constr. rmsd 3.02139e+02 -1.29791e+02 2.05524e-04 DD step 31761999 load imb.: force 19.2% Step Time Lambda 31762000 635240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10190e+03 1.22937e+04 3.76968e+01 7.26188e+01 -9.12537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48981e+04 -1.52320e+04 -1.25878e+05 3.13219e+04 -9.45561e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 4.69658e+01 1.97180e-04 DD step 31762499 load imb.: force 20.1% Step Time Lambda 31762500 635250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06922e+03 1.20945e+04 2.95303e+01 4.43093e+01 -9.11512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47592e+04 -1.52767e+04 -1.25950e+05 3.12781e+04 -9.46715e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 -6.85491e+01 2.02088e-04 DD step 31762999 load imb.: force 19.8% Step Time Lambda 31763000 635260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91001e+03 1.24135e+04 2.85527e+01 6.15058e+01 -9.13026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46871e+04 -1.52648e+04 -1.25841e+05 3.10509e+04 -9.47899e+04 Temperature Pressure (bar) Constr. rmsd 2.97017e+02 -2.11574e+01 1.79450e-04 DD step 31763499 load imb.: force 18.8% Step Time Lambda 31763500 635270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96812e+03 1.22657e+04 4.47965e+01 5.63819e+01 -9.09063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45552e+04 -1.52624e+04 -1.25389e+05 3.20065e+04 -9.33824e+04 Temperature Pressure (bar) Constr. rmsd 3.06157e+02 -8.79354e+01 2.08664e-04 DD step 31763999 load imb.: force 18.7% Step Time Lambda 31764000 635280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91900e+03 1.20665e+04 3.45405e+01 4.69716e+01 -9.07539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46263e+04 -1.51429e+04 -1.25456e+05 3.14234e+04 -9.40326e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 1.03202e+02 2.01909e-04 DD step 31764499 load imb.: force 18.1% Step Time Lambda 31764500 635290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16303e+03 1.20615e+04 4.84864e+01 5.48756e+01 -9.12944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37421e+04 -1.52128e+04 -1.24921e+05 3.16015e+04 -9.33199e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 1.18585e+01 1.88461e-04 DD step 31764999 load imb.: force 17.1% Step Time Lambda 31765000 635300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08047e+03 1.23358e+04 2.27292e+01 5.77385e+01 -9.13530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50511e+04 -1.53076e+04 -1.26215e+05 3.13760e+04 -9.48390e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 4.83694e+00 2.03524e-04 DD step 31765499 load imb.: force 21.1% Step Time Lambda 31765500 635310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26101e+03 1.20034e+04 1.96336e+01 7.43714e+01 -9.07609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43301e+04 -1.52369e+04 -1.24969e+05 3.12903e+04 -9.36792e+04 Temperature Pressure (bar) Constr. rmsd 2.99307e+02 -1.23929e+02 1.98390e-04 DD step 31765999 load imb.: force 20.2% Step Time Lambda 31766000 635320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10142e+03 1.22370e+04 2.96112e+01 4.99162e+01 -9.10229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56992e+04 -1.53115e+04 -1.26616e+05 3.13780e+04 -9.52376e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 1.19083e+02 1.94379e-04 DD step 31766499 load imb.: force 19.9% Step Time Lambda 31766500 635330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16632e+03 1.22818e+04 2.62448e+01 4.22717e+01 -9.11691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51569e+04 -1.53813e+04 -1.26191e+05 3.16528e+04 -9.45378e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 2.07155e+01 1.90912e-04 DD step 31766999 load imb.: force 19.0% Step Time Lambda 31767000 635340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05513e+03 1.21898e+04 2.62931e+01 6.61001e+01 -9.10853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51433e+04 -1.52946e+04 -1.26186e+05 3.15399e+04 -9.46459e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 -2.30211e+00 1.91061e-04 DD step 31767499 load imb.: force 20.0% Step Time Lambda 31767500 635350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08637e+03 1.24369e+04 4.09930e+01 5.83848e+01 -9.09778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47581e+04 -1.52578e+04 -1.25371e+05 3.17844e+04 -9.35867e+04 Temperature Pressure (bar) Constr. rmsd 3.04033e+02 -5.81529e+01 1.90747e-04 DD step 31767999 load imb.: force 19.9% Step Time Lambda 31768000 635360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06513e+03 1.24071e+04 3.51633e+01 6.86796e+01 -9.13715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49800e+04 -1.52205e+04 -1.25996e+05 3.13293e+04 -9.46666e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 9.64811e-01 1.95664e-04 DD step 31768499 load imb.: force 19.3% Step Time Lambda 31768500 635370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14315e+03 1.21517e+04 2.77586e+01 5.39675e+01 -9.14345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51748e+04 -1.52793e+04 -1.26512e+05 3.16323e+04 -9.48797e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 3.28025e+01 2.15957e-04 DD step 31768999 load imb.: force 21.1% Step Time Lambda 31769000 635380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02756e+03 1.21856e+04 1.99174e+01 7.34078e+01 -9.12895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44619e+04 -1.52882e+04 -1.25733e+05 3.17240e+04 -9.40091e+04 Temperature Pressure (bar) Constr. rmsd 3.03456e+02 -1.52559e+02 2.09449e-04 DD step 31769499 load imb.: force 22.9% Step Time Lambda 31769500 635390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99963e+03 1.21407e+04 3.92318e+01 5.92489e+01 -9.09557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49892e+04 -1.52355e+04 -1.25942e+05 3.14718e+04 -9.44698e+04 Temperature Pressure (bar) Constr. rmsd 3.01043e+02 1.17723e+02 2.02936e-04 DD step 31769999 load imb.: force 19.6% Step Time Lambda 31770000 635400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11566e+03 1.22708e+04 2.35599e+01 7.86760e+01 -9.11952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51113e+04 -1.53043e+04 -1.26122e+05 3.12364e+04 -9.48857e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 -2.21647e+01 1.93932e-04 DD step 31770499 load imb.: force 24.2% Step Time Lambda 31770500 635410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06320e+03 1.22721e+04 6.16252e+01 7.80227e+01 -9.06557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49331e+04 -1.53792e+04 -1.25493e+05 3.13761e+04 -9.41169e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 -5.10550e+01 1.94597e-04 DD step 31770999 load imb.: force 16.4% Step Time Lambda 31771000 635420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03773e+03 1.23036e+04 4.59668e+01 7.37497e+01 -9.07526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52122e+04 -1.52887e+04 -1.25792e+05 3.12136e+04 -9.45787e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 -4.42897e+01 1.90442e-04 DD step 31771499 load imb.: force 19.2% Step Time Lambda 31771500 635430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87297e+03 1.20712e+04 2.82687e+01 6.31730e+01 -9.10952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49245e+04 -1.50618e+04 -1.26046e+05 3.13655e+04 -9.46805e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 -1.63756e+01 1.95774e-04 DD step 31771999 load imb.: force 17.0% Step Time Lambda 31772000 635440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21622e+03 1.22917e+04 4.12766e+01 4.88832e+01 -9.14531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51161e+04 -1.53434e+04 -1.26315e+05 3.14016e+04 -9.49130e+04 Temperature Pressure (bar) Constr. rmsd 3.00371e+02 4.91979e+01 1.83699e-04 DD step 31772499 load imb.: force 22.2% Step Time Lambda 31772500 635450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01551e+03 1.22126e+04 2.99616e+01 6.52478e+01 -9.11019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46358e+04 -1.52664e+04 -1.25681e+05 3.12153e+04 -9.44654e+04 Temperature Pressure (bar) Constr. rmsd 2.98590e+02 2.37427e+01 1.96623e-04 DD step 31772999 load imb.: force 21.7% Step Time Lambda 31773000 635460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95207e+03 1.24449e+04 2.67507e+01 5.33986e+01 -9.11928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53154e+04 -1.52759e+04 -1.26307e+05 3.21113e+04 -9.41957e+04 Temperature Pressure (bar) Constr. rmsd 3.07160e+02 1.58837e+00 2.08755e-04 DD step 31773499 load imb.: force 22.6% Step Time Lambda 31773500 635470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23023e+03 1.23831e+04 2.57841e+01 8.22890e+01 -9.14153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51668e+04 -1.54145e+04 -1.26275e+05 3.13441e+04 -9.49310e+04 Temperature Pressure (bar) Constr. rmsd 2.99822e+02 4.77889e+01 1.95206e-04 DD step 31773999 load imb.: force 18.2% Step Time Lambda 31774000 635480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26170e+03 1.23754e+04 3.29892e+01 7.04709e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47544e+04 -1.53314e+04 -1.25462e+05 3.11037e+04 -9.43578e+04 Temperature Pressure (bar) Constr. rmsd 2.97522e+02 -1.54043e+01 2.00835e-04 DD step 31774499 load imb.: force 18.7% Step Time Lambda 31774500 635490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90570e+03 1.22686e+04 2.81777e+01 6.85167e+01 -9.05869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53792e+04 -1.53724e+04 -1.26067e+05 3.14557e+04 -9.46118e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 2.33021e+01 2.01200e-04 DD step 31774999 load imb.: force 19.3% Step Time Lambda 31775000 635500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02737e+03 1.24582e+04 3.14078e+01 5.96122e+01 -9.05281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49695e+04 -1.53051e+04 -1.25226e+05 3.15517e+04 -9.36744e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 1.48661e+01 1.86894e-04 DD step 31775499 load imb.: force 19.7% Step Time Lambda 31775500 635510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13739e+03 1.24052e+04 3.83143e+01 9.24965e+01 -9.15522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47833e+04 -1.53947e+04 -1.26057e+05 3.18331e+04 -9.42237e+04 Temperature Pressure (bar) Constr. rmsd 3.04499e+02 -1.14522e+02 1.88323e-04 DD step 31775999 load imb.: force 22.2% Step Time Lambda 31776000 635520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15703e+03 1.24458e+04 1.72001e+01 6.23563e+01 -9.10348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54794e+04 -1.53805e+04 -1.26212e+05 3.09646e+04 -9.52477e+04 Temperature Pressure (bar) Constr. rmsd 2.96192e+02 1.31628e+00 1.90322e-04 DD step 31776499 load imb.: force 18.5% Step Time Lambda 31776500 635530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29652e+03 1.23364e+04 2.94462e+01 7.44776e+01 -9.13716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51868e+04 -1.54112e+04 -1.26233e+05 3.15620e+04 -9.46707e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 4.78580e+01 2.02503e-04 DD step 31776999 load imb.: force 19.7% Step Time Lambda 31777000 635540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08120e+03 1.21141e+04 3.54217e+01 3.90769e+01 -9.03201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45909e+04 -1.51738e+04 -1.24815e+05 3.11776e+04 -9.36373e+04 Temperature Pressure (bar) Constr. rmsd 2.98229e+02 4.47833e+01 1.91836e-04 DD step 31777499 load imb.: force 24.9% Step Time Lambda 31777500 635550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09766e+03 1.21761e+04 3.38512e+01 7.19258e+01 -9.08742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46784e+04 -1.52455e+04 -1.25418e+05 3.14083e+04 -9.40102e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 7.17419e+01 1.93876e-04 DD step 31777999 load imb.: force 22.2% Step Time Lambda 31778000 635560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09137e+03 1.20658e+04 3.06062e+01 7.19608e+01 -9.13652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47886e+04 -1.52477e+04 -1.26142e+05 3.17814e+04 -9.43604e+04 Temperature Pressure (bar) Constr. rmsd 3.04005e+02 4.94729e+00 2.16017e-04 DD step 31778499 load imb.: force 21.1% Step Time Lambda 31778500 635570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09570e+03 1.22217e+04 1.93141e+01 4.35774e+01 -9.08454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47664e+04 -1.53457e+04 -1.25577e+05 3.15961e+04 -9.39811e+04 Temperature Pressure (bar) Constr. rmsd 3.02232e+02 -1.87410e+01 1.95209e-04 DD step 31778999 load imb.: force 24.0% Step Time Lambda 31779000 635580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20261e+03 1.22439e+04 4.03958e+01 6.17774e+01 -9.15052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45283e+04 -1.52431e+04 -1.25728e+05 3.13268e+04 -9.44011e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 3.28970e+01 2.05598e-04 DD step 31779499 load imb.: force 17.3% Step Time Lambda 31779500 635590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05046e+03 1.23940e+04 1.87245e+01 5.21968e+01 -9.10449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52021e+04 -1.53733e+04 -1.26105e+05 3.10707e+04 -9.50341e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 5.26158e+01 1.90401e-04 DD step 31779999 load imb.: force 17.8% Step Time Lambda 31780000 635600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19297e+03 1.22134e+04 4.04237e+01 5.43658e+01 -9.11312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46963e+04 -1.53170e+04 -1.25643e+05 3.10052e+04 -9.46381e+04 Temperature Pressure (bar) Constr. rmsd 2.96579e+02 -6.16595e+00 1.99318e-04 DD step 31780499 load imb.: force 20.6% Step Time Lambda 31780500 635610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19651e+03 1.21315e+04 4.22662e+01 6.36367e+01 -9.17058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49716e+04 -1.52019e+04 -1.26445e+05 3.15521e+04 -9.48933e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 8.13937e+01 1.91025e-04 DD step 31780999 load imb.: force 21.7% Step Time Lambda 31781000 635620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08799e+03 1.22518e+04 3.10184e+01 6.51774e+01 -9.12852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51489e+04 -1.52843e+04 -1.26282e+05 3.20889e+04 -9.41935e+04 Temperature Pressure (bar) Constr. rmsd 3.06946e+02 1.15885e+02 1.99830e-04 DD step 31781499 load imb.: force 19.5% Step Time Lambda 31781500 635630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09354e+03 1.22503e+04 3.19630e+01 3.98514e+01 -9.10600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47417e+04 -1.52995e+04 -1.25686e+05 3.13365e+04 -9.43490e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 -4.41977e+01 1.93068e-04 DD step 31781999 load imb.: force 18.9% Step Time Lambda 31782000 635640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94348e+03 1.22714e+04 2.71565e+01 5.01058e+01 -9.06840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48289e+04 -1.51809e+04 -1.25402e+05 3.14246e+04 -9.39770e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 2.70519e+01 1.98016e-04 DD step 31782499 load imb.: force 18.0% Step Time Lambda 31782500 635650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11190e+03 1.23177e+04 3.69064e+01 5.93581e+01 -9.07996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51276e+04 -1.51760e+04 -1.25577e+05 3.13726e+04 -9.42048e+04 Temperature Pressure (bar) Constr. rmsd 3.00094e+02 2.13687e+01 1.99326e-04 DD step 31782999 load imb.: force 20.9% Step Time Lambda 31783000 635660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88495e+03 1.23181e+04 3.51410e+01 5.21909e+01 -9.07829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55144e+04 -1.53054e+04 -1.26312e+05 3.19271e+04 -9.43852e+04 Temperature Pressure (bar) Constr. rmsd 3.05398e+02 9.71371e+01 2.04526e-04 DD step 31783499 load imb.: force 19.6% Step Time Lambda 31783500 635670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22765e+03 1.23858e+04 2.38715e+01 7.71353e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50636e+04 -1.55461e+04 -1.26114e+05 3.14958e+04 -9.46181e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 1.65090e+01 2.09602e-04 DD step 31783999 load imb.: force 16.5% Step Time Lambda 31784000 635680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28495e+03 1.21581e+04 2.30122e+01 6.44591e+01 -9.11808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47206e+04 -1.53900e+04 -1.25761e+05 3.14582e+04 -9.43027e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 -4.88154e+01 1.90989e-04 DD step 31784499 load imb.: force 18.3% Step Time Lambda 31784500 635690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10484e+03 1.25182e+04 3.55187e+01 5.17331e+01 -9.13420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50544e+04 -1.54884e+04 -1.26174e+05 3.16852e+04 -9.44893e+04 Temperature Pressure (bar) Constr. rmsd 3.03084e+02 2.53229e+01 2.05847e-04 DD step 31784999 load imb.: force 20.5% Step Time Lambda 31785000 635700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05518e+03 1.19838e+04 3.97629e+01 6.91835e+01 -9.12029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44206e+04 -1.52026e+04 -1.25678e+05 3.14582e+04 -9.42199e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 4.93601e+01 1.90590e-04 DD step 31785499 load imb.: force 17.3% Step Time Lambda 31785500 635710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98710e+03 1.22230e+04 4.10508e+01 5.49188e+01 -9.13513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45872e+04 -1.53682e+04 -1.26001e+05 3.14094e+04 -9.45913e+04 Temperature Pressure (bar) Constr. rmsd 3.00446e+02 -3.41665e+01 1.93232e-04 DD step 31785999 load imb.: force 17.7% Step Time Lambda 31786000 635720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07982e+03 1.20340e+04 3.92931e+01 5.75881e+01 -9.14066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48487e+04 -1.51867e+04 -1.26231e+05 3.11226e+04 -9.51087e+04 Temperature Pressure (bar) Constr. rmsd 2.97703e+02 -5.61273e+00 1.90962e-04 DD step 31786499 load imb.: force 19.2% Step Time Lambda 31786500 635730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97225e+03 1.21904e+04 4.20106e+01 7.25558e+01 -9.08978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51751e+04 -1.52360e+04 -1.26032e+05 3.11174e+04 -9.49143e+04 Temperature Pressure (bar) Constr. rmsd 2.97653e+02 2.96939e+01 1.97344e-04 DD step 31786999 load imb.: force 19.7% Step Time Lambda 31787000 635740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12133e+03 1.24176e+04 3.06662e+01 3.88589e+01 -9.14660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54861e+04 -1.54642e+04 -1.26808e+05 3.10582e+04 -9.57496e+04 Temperature Pressure (bar) Constr. rmsd 2.97087e+02 1.32350e+01 1.93117e-04 DD step 31787499 load imb.: force 18.4% Step Time Lambda 31787500 635750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86160e+03 1.25684e+04 1.62580e+01 5.69764e+01 -9.11127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53985e+04 -1.54399e+04 -1.26448e+05 3.13198e+04 -9.51280e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 -1.39428e+01 2.00559e-04 DD step 31787999 load imb.: force 18.5% Step Time Lambda 31788000 635760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96937e+03 1.24397e+04 1.28398e+01 5.83488e+01 -9.14895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53035e+04 -1.53363e+04 -1.26649e+05 3.16697e+04 -9.49793e+04 Temperature Pressure (bar) Constr. rmsd 3.02936e+02 -1.83038e+01 1.97138e-04 DD step 31788499 load imb.: force 17.9% Step Time Lambda 31788500 635770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02995e+03 1.20287e+04 2.37989e+01 8.56682e+01 -9.15942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43308e+04 -1.51391e+04 -1.25896e+05 3.14026e+04 -9.44934e+04 Temperature Pressure (bar) Constr. rmsd 3.00381e+02 -1.44532e+01 1.90179e-04 DD step 31788999 load imb.: force 18.9% Step Time Lambda 31789000 635780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86932e+03 1.23179e+04 3.42091e+01 7.36389e+01 -9.11157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45018e+04 -1.51584e+04 -1.25481e+05 3.14638e+04 -9.40170e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 -2.14038e+01 2.14373e-04 DD step 31789499 load imb.: force 20.9% Step Time Lambda 31789500 635790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11454e+03 1.22580e+04 3.45970e+01 7.76065e+01 -9.16083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45402e+04 -1.52031e+04 -1.25867e+05 3.13691e+04 -9.44977e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 2.47953e+01 2.01665e-04 DD step 31789999 load imb.: force 18.5% Step Time Lambda 31790000 635800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16852e+03 1.23867e+04 3.41902e+01 5.69390e+01 -9.17474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51908e+04 -1.53761e+04 -1.26668e+05 3.13575e+04 -9.53105e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 6.29869e+01 2.04026e-04 DD step 31790499 load imb.: force 21.1% Step Time Lambda 31790500 635810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13317e+03 1.19224e+04 5.19691e+01 6.56290e+01 -9.12759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43502e+04 -1.51155e+04 -1.25568e+05 3.13523e+04 -9.42161e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 -1.18783e+01 1.92686e-04 DD step 31790999 load imb.: force 19.1% Step Time Lambda 31791000 635820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00627e+03 1.22045e+04 4.33498e+01 5.39374e+01 -9.13521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46914e+04 -1.52379e+04 -1.25973e+05 3.14832e+04 -9.44901e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 -1.45467e+01 2.00315e-04 DD step 31791499 load imb.: force 17.8% Step Time Lambda 31791500 635830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27496e+03 1.22717e+04 4.46925e+01 5.51572e+01 -9.12652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53314e+04 -1.55318e+04 -1.26482e+05 3.15525e+04 -9.49293e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 -2.65863e+01 1.92437e-04 DD step 31791999 load imb.: force 19.0% Step Time Lambda 31792000 635840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37071e+03 1.23443e+04 3.74160e+01 7.41866e+01 -9.15882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48608e+04 -1.54656e+04 -1.26088e+05 3.12830e+04 -9.48050e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 -4.70176e+00 2.05338e-04 DD step 31792499 load imb.: force 18.5% Step Time Lambda 31792500 635850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32855e+03 1.20368e+04 2.94536e+01 5.77528e+01 -9.13541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46938e+04 -1.51769e+04 -1.25772e+05 3.14774e+04 -9.42948e+04 Temperature Pressure (bar) Constr. rmsd 3.01096e+02 -3.65810e+01 1.99403e-04 DD step 31792999 load imb.: force 18.7% Step Time Lambda 31793000 635860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04828e+03 1.22100e+04 1.99062e+01 6.31468e+01 -9.08861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54211e+04 -1.52866e+04 -1.26253e+05 3.12662e+04 -9.49863e+04 Temperature Pressure (bar) Constr. rmsd 2.99076e+02 -1.94951e+00 1.92263e-04 DD step 31793499 load imb.: force 18.0% Step Time Lambda 31793500 635870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91824e+03 1.21670e+04 4.09004e+01 6.23268e+01 -9.05761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45723e+04 -1.50718e+04 -1.25032e+05 3.13368e+04 -9.36949e+04 Temperature Pressure (bar) Constr. rmsd 2.99751e+02 1.02234e+02 1.88445e-04 DD step 31793999 load imb.: force 18.4% Step Time Lambda 31794000 635880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14127e+03 1.22228e+04 4.81212e+01 6.72702e+01 -9.09736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52011e+04 -1.53740e+04 -1.26069e+05 3.11506e+04 -9.49188e+04 Temperature Pressure (bar) Constr. rmsd 2.97971e+02 2.16135e+01 1.88573e-04 DD step 31794499 load imb.: force 18.9% Step Time Lambda 31794500 635890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15413e+03 1.21254e+04 5.47021e+01 8.30752e+01 -9.13041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49029e+04 -1.52057e+04 -1.25995e+05 3.15654e+04 -9.44300e+04 Temperature Pressure (bar) Constr. rmsd 3.01938e+02 2.93510e+00 1.91416e-04 DD step 31794999 load imb.: force 17.7% Step Time Lambda 31795000 635900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18099e+03 1.24265e+04 3.47851e+01 5.40430e+01 -9.10617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51207e+04 -1.54641e+04 -1.25950e+05 3.15522e+04 -9.43979e+04 Temperature Pressure (bar) Constr. rmsd 3.01812e+02 1.44150e+02 2.03266e-04 DD step 31795499 load imb.: force 21.1% Step Time Lambda 31795500 635910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90839e+03 1.22354e+04 4.45962e+01 6.87187e+01 -9.03985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48143e+04 -1.52184e+04 -1.25174e+05 3.14801e+04 -9.36940e+04 Temperature Pressure (bar) Constr. rmsd 3.01123e+02 -3.52549e+01 1.97815e-04 DD step 31795999 load imb.: force 20.1% Step Time Lambda 31796000 635920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16732e+03 1.21559e+04 3.85812e+01 5.11365e+01 -9.06181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41976e+04 -1.52438e+04 -1.24647e+05 3.07922e+04 -9.38544e+04 Temperature Pressure (bar) Constr. rmsd 2.94542e+02 1.37817e+01 1.97239e-04 DD step 31796499 load imb.: force 21.1% Step Time Lambda 31796500 635930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92607e+03 1.20771e+04 3.77108e+01 5.94871e+01 -9.13628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48573e+04 -1.51150e+04 -1.26235e+05 3.05783e+04 -9.56565e+04 Temperature Pressure (bar) Constr. rmsd 2.92496e+02 4.13275e+01 1.98012e-04 DD step 31796999 load imb.: force 20.3% Step Time Lambda 31797000 635940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07477e+03 1.24360e+04 5.81890e+01 6.84090e+01 -9.10747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53826e+04 -1.53221e+04 -1.26142e+05 3.16165e+04 -9.45256e+04 Temperature Pressure (bar) Constr. rmsd 3.02427e+02 -9.44482e+00 2.04677e-04 DD step 31797499 load imb.: force 22.7% Step Time Lambda 31797500 635950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14710e+03 1.23849e+04 3.25956e+01 5.79083e+01 -9.11955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49056e+04 -1.53455e+04 -1.25824e+05 3.17183e+04 -9.41058e+04 Temperature Pressure (bar) Constr. rmsd 3.03401e+02 7.03317e+01 1.91174e-04 DD step 31797999 load imb.: force 22.0% Step Time Lambda 31798000 635960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96842e+03 1.23686e+04 3.35426e+01 7.74410e+01 -9.13975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46756e+04 -1.52771e+04 -1.25902e+05 3.15994e+04 -9.43026e+04 Temperature Pressure (bar) Constr. rmsd 3.02264e+02 5.45596e+01 2.07676e-04 DD step 31798499 load imb.: force 19.8% Step Time Lambda 31798500 635970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91031e+03 1.22997e+04 3.73240e+01 6.24249e+01 -9.06350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48108e+04 -1.52071e+04 -1.25343e+05 3.10322e+04 -9.43109e+04 Temperature Pressure (bar) Constr. rmsd 2.96838e+02 3.32440e+01 2.04156e-04 DD step 31798999 load imb.: force 18.3% Step Time Lambda 31799000 635980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18388e+03 1.23867e+04 4.62878e+01 5.90659e+01 -9.11054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49915e+04 -1.54543e+04 -1.25875e+05 3.16318e+04 -9.42435e+04 Temperature Pressure (bar) Constr. rmsd 3.02573e+02 9.85835e+00 2.04080e-04 DD step 31799499 load imb.: force 20.5% Step Time Lambda 31799500 635990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02101e+03 1.20133e+04 3.08932e+01 6.68574e+01 -9.13410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43524e+04 -1.50949e+04 -1.25656e+05 3.12339e+04 -9.44223e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 4.95006e+00 1.95154e-04 DD step 31799999 load imb.: force 18.1% Step Time Lambda 31800000 636000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94935e+03 1.21728e+04 2.04130e+01 6.88561e+01 -9.13843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47957e+04 -1.53397e+04 -1.26308e+05 3.11933e+04 -9.51150e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 2.07056e+01 1.98339e-04 DD step 31800499 load imb.: force 19.3% Step Time Lambda 31800500 636010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03004e+03 1.21708e+04 3.68468e+01 5.59416e+01 -9.07179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51388e+04 -1.52991e+04 -1.25862e+05 3.12734e+04 -9.45887e+04 Temperature Pressure (bar) Constr. rmsd 2.99146e+02 2.52998e+01 1.96755e-04 DD step 31800999 load imb.: force 20.6% Step Time Lambda 31801000 636020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13001e+03 1.24668e+04 2.94979e+01 4.60892e+01 -9.13638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53942e+04 -1.53984e+04 -1.26484e+05 3.16664e+04 -9.48176e+04 Temperature Pressure (bar) Constr. rmsd 3.02905e+02 1.26640e+02 2.04631e-04 DD step 31801499 load imb.: force 20.4% Step Time Lambda 31801500 636030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18092e+03 1.22152e+04 3.16541e+01 6.59820e+01 -9.14818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44753e+04 -1.53976e+04 -1.25861e+05 3.13456e+04 -9.45152e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 -7.40359e+01 2.06058e-04 DD step 31801999 load imb.: force 19.5% Step Time Lambda 31802000 636040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98487e+03 1.24376e+04 2.70285e+01 6.44887e+01 -9.10913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52978e+04 -1.52461e+04 -1.26121e+05 3.11943e+04 -9.49269e+04 Temperature Pressure (bar) Constr. rmsd 2.98388e+02 -8.60771e+01 1.88334e-04 DD step 31802499 load imb.: force 21.9% Step Time Lambda 31802500 636050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05336e+03 1.24925e+04 3.76404e+01 7.59785e+01 -9.08665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44138e+04 -1.54182e+04 -1.25039e+05 3.10363e+04 -9.40027e+04 Temperature Pressure (bar) Constr. rmsd 2.96877e+02 -9.31437e+01 1.92948e-04 DD step 31802999 load imb.: force 19.0% Step Time Lambda 31803000 636060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96481e+03 1.24429e+04 3.53905e+01 5.30218e+01 -9.12062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51886e+04 -1.55431e+04 -1.26442e+05 3.08563e+04 -9.55856e+04 Temperature Pressure (bar) Constr. rmsd 2.95155e+02 -1.23177e+02 1.86740e-04 DD step 31803499 load imb.: force 19.7% Step Time Lambda 31803500 636070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16480e+03 1.23675e+04 3.62836e+01 5.96871e+01 -9.12459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50266e+04 -1.52032e+04 -1.25847e+05 3.15727e+04 -9.42748e+04 Temperature Pressure (bar) Constr. rmsd 3.02008e+02 1.13679e+02 1.98707e-04 DD step 31803999 load imb.: force 22.5% Step Time Lambda 31804000 636080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08551e+03 1.23354e+04 2.54968e+01 8.01203e+01 -9.14676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52308e+04 -1.54297e+04 -1.26602e+05 3.11957e+04 -9.54058e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 -7.01707e+01 2.07505e-04 DD step 31804499 load imb.: force 20.0% Step Time Lambda 31804500 636090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18516e+03 1.24695e+04 2.97827e+01 5.00811e+01 -9.14986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53039e+04 -1.52750e+04 -1.26343e+05 3.14568e+04 -9.48862e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 -1.22490e+01 1.91282e-04 DD step 31804999 load imb.: force 17.5% Step Time Lambda 31805000 636100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06979e+03 1.22458e+04 2.68570e+01 8.65450e+01 -9.11568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44318e+04 -1.53003e+04 -1.25460e+05 3.14616e+04 -9.39983e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 -3.12618e+01 1.98688e-04 DD step 31805499 load imb.: force 22.4% Step Time Lambda 31805500 636110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06412e+03 1.21856e+04 2.79919e+01 6.74822e+01 -9.14969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41697e+04 -1.51094e+04 -1.25431e+05 3.18612e+04 -9.35696e+04 Temperature Pressure (bar) Constr. rmsd 3.04768e+02 -3.35450e+01 1.97875e-04 DD step 31805999 load imb.: force 17.0% Step Time Lambda 31806000 636120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01072e+03 1.22667e+04 3.17431e+01 6.10153e+01 -9.10401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46762e+04 -1.51938e+04 -1.25540e+05 3.11663e+04 -9.43736e+04 Temperature Pressure (bar) Constr. rmsd 2.98121e+02 5.41063e+00 1.89487e-04 DD step 31806499 load imb.: force 21.6% Step Time Lambda 31806500 636130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25838e+03 1.21991e+04 4.95857e+01 8.25364e+01 -9.13071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42780e+04 -1.52377e+04 -1.25233e+05 3.13891e+04 -9.38441e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 1.20599e+02 1.87633e-04 DD step 31806999 load imb.: force 19.0% Step Time Lambda 31807000 636140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07991e+03 1.23230e+04 4.40562e+01 5.23390e+01 -9.10756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49805e+04 -1.52754e+04 -1.25832e+05 3.13784e+04 -9.44538e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 -6.55863e+01 1.85031e-04 DD step 31807499 load imb.: force 18.9% Step Time Lambda 31807500 636150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01273e+03 1.23713e+04 3.88380e+01 5.58416e+01 -9.09366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55722e+04 -1.54066e+04 -1.26437e+05 3.14392e+04 -9.49975e+04 Temperature Pressure (bar) Constr. rmsd 3.00731e+02 4.45192e+01 2.04228e-04 DD step 31807999 load imb.: force 20.2% Step Time Lambda 31808000 636160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22792e+03 1.22351e+04 5.60839e+01 6.57359e+01 -9.17511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45109e+04 -1.52215e+04 -1.25899e+05 3.15060e+04 -9.43927e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -3.39793e+01 1.91078e-04 DD step 31808499 load imb.: force 19.8% Step Time Lambda 31808500 636170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15148e+03 1.22983e+04 4.19363e+01 6.40760e+01 -9.12108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48314e+04 -1.53612e+04 -1.25848e+05 3.13024e+04 -9.45452e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 -8.04639e-01 1.90426e-04 DD step 31808999 load imb.: force 17.9% Step Time Lambda 31809000 636180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05333e+03 1.24273e+04 4.24224e+01 6.55743e+01 -9.13762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49707e+04 -1.54247e+04 -1.26183e+05 3.13727e+04 -9.48102e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 2.36897e+01 1.91725e-04 DD step 31809499 load imb.: force 17.8% Step Time Lambda 31809500 636190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11179e+03 1.24960e+04 3.61843e+01 7.38063e+01 -9.12816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51907e+04 -1.54297e+04 -1.26184e+05 3.08050e+04 -9.53791e+04 Temperature Pressure (bar) Constr. rmsd 2.94665e+02 3.12900e+01 1.96688e-04 DD step 31809999 load imb.: force 18.9% Step Time Lambda 31810000 636200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22855e+03 1.22564e+04 3.50309e+01 4.66703e+01 -9.05973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43095e+04 -1.51656e+04 -1.24506e+05 3.08733e+04 -9.36325e+04 Temperature Pressure (bar) Constr. rmsd 2.95319e+02 8.47690e+01 1.90217e-04 DD step 31810499 load imb.: force 17.3% Step Time Lambda 31810500 636210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08098e+03 1.22863e+04 2.91496e+01 6.43097e+01 -9.12815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48670e+04 -1.52509e+04 -1.25939e+05 3.14220e+04 -9.45166e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 1.59128e+01 1.88952e-04 DD step 31810999 load imb.: force 18.9% Step Time Lambda 31811000 636220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08107e+03 1.23515e+04 3.02053e+01 5.03018e+01 -9.14196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53311e+04 -1.53019e+04 -1.26540e+05 3.11216e+04 -9.54179e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 -2.31377e+01 1.96729e-04 DD step 31811499 load imb.: force 19.8% Step Time Lambda 31811500 636230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97341e+03 1.20680e+04 3.88783e+01 5.99653e+01 -9.12678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45494e+04 -1.50914e+04 -1.25768e+05 3.09572e+04 -9.48111e+04 Temperature Pressure (bar) Constr. rmsd 2.96121e+02 -5.35163e+01 2.01839e-04 DD step 31811999 load imb.: force 18.2% Step Time Lambda 31812000 636240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10874e+03 1.22140e+04 4.64857e+01 6.59290e+01 -9.10888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50951e+04 -1.53197e+04 -1.26068e+05 3.12569e+04 -9.48115e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 6.51450e+01 1.91446e-04 DD step 31812499 load imb.: force 20.2% Step Time Lambda 31812500 636250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09795e+03 1.21432e+04 4.07605e+01 7.51912e+01 -9.11568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45900e+04 -1.52353e+04 -1.25625e+05 3.14372e+04 -9.41878e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 -3.72119e+01 1.93838e-04 DD step 31812999 load imb.: force 20.8% Step Time Lambda 31813000 636260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11299e+03 1.22093e+04 4.12107e+01 4.42312e+01 -9.16901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46537e+04 -1.53458e+04 -1.26282e+05 3.13571e+04 -9.49248e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 -3.78535e+01 1.99889e-04 DD step 31813499 load imb.: force 20.3% Step Time Lambda 31813500 636270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16480e+03 1.22340e+04 4.20825e+01 7.69017e+01 -9.12087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45326e+04 -1.54924e+04 -1.25716e+05 3.12193e+04 -9.44966e+04 Temperature Pressure (bar) Constr. rmsd 2.98628e+02 1.99002e+01 1.92713e-04 DD step 31813999 load imb.: force 18.9% Step Time Lambda 31814000 636280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06487e+03 1.22857e+04 2.73926e+01 8.18662e+01 -9.13063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47594e+04 -1.52861e+04 -1.25892e+05 3.17620e+04 -9.41299e+04 Temperature Pressure (bar) Constr. rmsd 3.03819e+02 -4.38184e+01 1.93340e-04 DD step 31814499 load imb.: force 18.7% Step Time Lambda 31814500 636290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03762e+03 1.21096e+04 4.43197e+01 5.13836e+01 -9.10568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48840e+04 -1.51521e+04 -1.25850e+05 3.09803e+04 -9.48698e+04 Temperature Pressure (bar) Constr. rmsd 2.96341e+02 4.48040e+01 1.92136e-04 DD step 31814999 load imb.: force 18.9% Step Time Lambda 31815000 636300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05692e+03 1.23290e+04 2.64741e+01 4.65649e+01 -9.13367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48846e+04 -1.52838e+04 -1.26046e+05 3.13692e+04 -9.46770e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 4.94510e+01 1.84826e-04 DD step 31815499 load imb.: force 23.5% Step Time Lambda 31815500 636310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02976e+03 1.22312e+04 5.61630e+01 6.76268e+01 -9.17926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41915e+04 -1.51565e+04 -1.25756e+05 3.14033e+04 -9.43524e+04 Temperature Pressure (bar) Constr. rmsd 3.00388e+02 -2.69581e+01 1.86548e-04 DD step 31815999 load imb.: force 22.3% Step Time Lambda 31816000 636320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05079e+03 1.23238e+04 4.97878e+01 5.12617e+01 -9.17245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48866e+04 -1.53367e+04 -1.26472e+05 3.11388e+04 -9.53334e+04 Temperature Pressure (bar) Constr. rmsd 2.97858e+02 -6.26773e+01 1.97764e-04 DD step 31816499 load imb.: force 18.9% Step Time Lambda 31816500 636330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16287e+03 1.21600e+04 4.68307e+01 6.07262e+01 -9.08213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49569e+04 -1.53064e+04 -1.25654e+05 3.14612e+04 -9.41931e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 -8.69284e+00 1.88367e-04 DD step 31816999 load imb.: force 17.4% Step Time Lambda 31817000 636340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14173e+03 1.22989e+04 3.33971e+01 8.38457e+01 -9.19245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44280e+04 -1.52274e+04 -1.26022e+05 3.11558e+04 -9.48663e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 -3.46937e+01 1.93086e-04 DD step 31817499 load imb.: force 18.1% Step Time Lambda 31817500 636350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87379e+03 1.22550e+04 4.00619e+01 6.21624e+01 -9.09563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43515e+04 -1.51352e+04 -1.25212e+05 3.16360e+04 -9.35758e+04 Temperature Pressure (bar) Constr. rmsd 3.02614e+02 -1.10816e+02 2.02347e-04 DD step 31817999 load imb.: force 17.2% Step Time Lambda 31818000 636360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02985e+03 1.24057e+04 4.67771e+01 8.56548e+01 -9.09869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44290e+04 -1.52387e+04 -1.25087e+05 3.11891e+04 -9.38974e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 -3.39504e+01 2.02066e-04 DD step 31818499 load imb.: force 19.2% Step Time Lambda 31818500 636370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98870e+03 1.22763e+04 5.46841e+01 7.04823e+01 -9.07571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42534e+04 -1.52296e+04 -1.24850e+05 3.11448e+04 -9.37051e+04 Temperature Pressure (bar) Constr. rmsd 2.97915e+02 -3.39373e+01 1.98630e-04 DD step 31818999 load imb.: force 18.5% Step Time Lambda 31819000 636380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00640e+03 1.23403e+04 3.49446e+01 7.84077e+01 -9.15367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44702e+04 -1.53032e+04 -1.25850e+05 3.13199e+04 -9.45302e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 4.15533e+01 1.92929e-04 DD step 31819499 load imb.: force 18.5% Step Time Lambda 31819500 636390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25846e+03 1.24291e+04 3.13409e+01 5.49349e+01 -9.10524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52429e+04 -1.53751e+04 -1.25896e+05 3.16060e+04 -9.42905e+04 Temperature Pressure (bar) Constr. rmsd 3.02327e+02 -8.40830e+00 1.98219e-04 DD step 31819999 load imb.: force 20.2% Step Time Lambda 31820000 636400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93999e+03 1.22297e+04 1.95029e+01 6.10052e+01 -9.08468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51565e+04 -1.53417e+04 -1.26095e+05 3.11468e+04 -9.49480e+04 Temperature Pressure (bar) Constr. rmsd 2.97935e+02 -2.68417e+01 1.95777e-04 DD step 31820499 load imb.: force 22.2% Step Time Lambda 31820500 636410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15626e+03 1.23414e+04 4.22135e+01 6.04108e+01 -9.12056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53439e+04 -1.54475e+04 -1.26397e+05 3.12249e+04 -9.51718e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 -1.38282e+02 1.87173e-04 DD step 31820999 load imb.: force 24.0% Step Time Lambda 31821000 636420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06457e+03 1.22796e+04 3.08642e+01 8.06347e+01 -9.08791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48667e+04 -1.53433e+04 -1.25633e+05 3.06338e+04 -9.49996e+04 Temperature Pressure (bar) Constr. rmsd 2.93027e+02 -8.58619e+00 1.82090e-04 DD step 31821499 load imb.: force 19.5% Step Time Lambda 31821500 636430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95968e+03 1.23840e+04 3.64160e+01 4.68078e+01 -9.10802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50580e+04 -1.52938e+04 -1.26005e+05 3.12224e+04 -9.47828e+04 Temperature Pressure (bar) Constr. rmsd 2.98657e+02 -7.25879e+00 1.98527e-04 DD step 31821999 load imb.: force 19.1% Step Time Lambda 31822000 636440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09227e+03 1.21081e+04 2.09063e+01 5.77579e+01 -9.05271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45332e+04 -1.52178e+04 -1.24999e+05 3.17026e+04 -9.32964e+04 Temperature Pressure (bar) Constr. rmsd 3.03250e+02 5.19849e+01 2.01171e-04 DD step 31822499 load imb.: force 18.1% Step Time Lambda 31822500 636450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01512e+03 1.22734e+04 4.22365e+01 5.73696e+01 -9.06219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56743e+04 -1.53896e+04 -1.26298e+05 3.12095e+04 -9.50882e+04 Temperature Pressure (bar) Constr. rmsd 2.98534e+02 7.80248e+00 1.91762e-04 DD step 31822999 load imb.: force 19.3% Step Time Lambda 31823000 636460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06020e+03 1.23971e+04 3.49189e+01 5.63460e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52182e+04 -1.53239e+04 -1.26288e+05 3.13895e+04 -9.48982e+04 Temperature Pressure (bar) Constr. rmsd 3.00256e+02 6.32037e+00 1.96271e-04 DD step 31823499 load imb.: force 20.6% Step Time Lambda 31823500 636470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07123e+03 1.23651e+04 3.87424e+01 7.57689e+01 -9.09878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50111e+04 -1.53345e+04 -1.25783e+05 3.11249e+04 -9.46576e+04 Temperature Pressure (bar) Constr. rmsd 2.97725e+02 1.42714e+01 1.87168e-04 DD step 31823999 load imb.: force 16.9% Step Time Lambda 31824000 636480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24429e+03 1.22374e+04 5.63993e+01 6.40545e+01 -9.10691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48630e+04 -1.53541e+04 -1.25684e+05 3.16085e+04 -9.40756e+04 Temperature Pressure (bar) Constr. rmsd 3.02350e+02 6.64027e+00 1.93416e-04 DD step 31824499 load imb.: force 19.2% Step Time Lambda 31824500 636490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05360e+03 1.23381e+04 4.12100e+01 4.80883e+01 -9.08768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50695e+04 -1.52277e+04 -1.25693e+05 3.10845e+04 -9.46085e+04 Temperature Pressure (bar) Constr. rmsd 2.97338e+02 3.72473e+01 1.85560e-04 DD step 31824999 load imb.: force 16.4% Step Time Lambda 31825000 636500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12846e+03 1.21063e+04 4.83217e+01 6.07168e+01 -9.10519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49485e+04 -1.51147e+04 -1.25771e+05 3.14045e+04 -9.43667e+04 Temperature Pressure (bar) Constr. rmsd 3.00400e+02 4.34473e+01 2.09971e-04 DD step 31825499 load imb.: force 16.9% Step Time Lambda 31825500 636510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07804e+03 1.20164e+04 3.15998e+01 6.84749e+01 -9.08828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48146e+04 -1.52044e+04 -1.25707e+05 3.16468e+04 -9.40605e+04 Temperature Pressure (bar) Constr. rmsd 3.02717e+02 4.01469e+01 2.10775e-04 DD step 31825999 load imb.: force 19.2% Step Time Lambda 31826000 636520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14321e+03 1.22717e+04 4.74909e+01 6.44600e+01 -9.15234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49965e+04 -1.53685e+04 -1.26362e+05 3.13604e+04 -9.50013e+04 Temperature Pressure (bar) Constr. rmsd 2.99977e+02 -5.08236e+01 2.17962e-04 DD step 31826499 load imb.: force 17.6% Step Time Lambda 31826500 636530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99931e+03 1.21436e+04 2.98081e+01 5.80375e+01 -9.10583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46254e+04 -1.52911e+04 -1.25744e+05 3.12264e+04 -9.45177e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 1.34942e+01 1.87596e-04 DD step 31826999 load imb.: force 17.9% Step Time Lambda 31827000 636540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18321e+03 1.20662e+04 2.75374e+01 5.42645e+01 -9.10835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44694e+04 -1.51409e+04 -1.25363e+05 3.15138e+04 -9.38489e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 -5.93410e+00 1.85926e-04 DD step 31827499 load imb.: force 22.5% Step Time Lambda 31827500 636550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14700e+03 1.22084e+04 3.93472e+01 7.16477e+01 -9.12113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45128e+04 -1.52976e+04 -1.25555e+05 3.17755e+04 -9.37799e+04 Temperature Pressure (bar) Constr. rmsd 3.03948e+02 9.32865e+01 2.03520e-04 DD step 31827999 load imb.: force 17.4% Step Time Lambda 31828000 636560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03083e+03 1.22289e+04 3.37832e+01 6.40338e+01 -9.11399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49806e+04 -1.52742e+04 -1.26037e+05 3.11097e+04 -9.49274e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 6.86503e+00 1.99907e-04 DD step 31828499 load imb.: force 18.9% Step Time Lambda 31828500 636570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25387e+03 1.23650e+04 4.92634e+01 5.27185e+01 -9.11963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51712e+04 -1.55072e+04 -1.26154e+05 3.15537e+04 -9.46000e+04 Temperature Pressure (bar) Constr. rmsd 3.01827e+02 2.82114e+01 2.00208e-04 DD step 31828999 load imb.: force 18.8% Step Time Lambda 31829000 636580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08665e+03 1.22120e+04 3.28408e+01 5.20478e+01 -9.09388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49126e+04 -1.52682e+04 -1.25736e+05 3.16615e+04 -9.40745e+04 Temperature Pressure (bar) Constr. rmsd 3.02857e+02 -1.44621e+01 1.97941e-04 DD step 31829499 load imb.: force 16.8% Step Time Lambda 31829500 636590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07529e+03 1.20094e+04 4.43387e+01 6.97241e+01 -9.15751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43881e+04 -1.51664e+04 -1.25931e+05 3.13178e+04 -9.46131e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 -7.23092e+01 1.98918e-04 DD step 31829999 load imb.: force 18.0% Step Time Lambda 31830000 636600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19033e+03 1.21736e+04 4.36687e+01 7.05777e+01 -9.10844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49950e+04 -1.53070e+04 -1.25908e+05 3.10986e+04 -9.48096e+04 Temperature Pressure (bar) Constr. rmsd 2.97473e+02 7.54311e+01 1.98849e-04 DD step 31830499 load imb.: force 21.1% Step Time Lambda 31830500 636610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09193e+03 1.22907e+04 2.43526e+01 6.93811e+01 -9.15705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46191e+04 -1.52732e+04 -1.25986e+05 3.14465e+04 -9.45400e+04 Temperature Pressure (bar) Constr. rmsd 3.00801e+02 5.31133e+01 1.95939e-04 DD step 31830999 load imb.: force 20.0% Step Time Lambda 31831000 636620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87338e+03 1.21285e+04 2.50670e+01 4.62346e+01 -9.12007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51447e+04 -1.52250e+04 -1.26497e+05 3.17024e+04 -9.47949e+04 Temperature Pressure (bar) Constr. rmsd 3.03249e+02 1.64909e+01 2.00533e-04 DD step 31831499 load imb.: force 19.8% Step Time Lambda 31831500 636630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06177e+03 1.22780e+04 3.03569e+01 5.50602e+01 -9.08367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46291e+04 -1.53000e+04 -1.25341e+05 3.15636e+04 -9.37770e+04 Temperature Pressure (bar) Constr. rmsd 3.01921e+02 2.08854e+01 1.90960e-04 DD step 31831999 load imb.: force 21.4% Step Time Lambda 31832000 636640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16007e+03 1.21701e+04 2.70943e+01 6.52337e+01 -9.10796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46252e+04 -1.53718e+04 -1.25654e+05 3.16077e+04 -9.40463e+04 Temperature Pressure (bar) Constr. rmsd 3.02343e+02 -2.46421e+01 1.97762e-04 DD step 31832499 load imb.: force 18.4% Step Time Lambda 31832500 636650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17451e+03 1.22379e+04 4.81388e+01 6.50108e+01 -9.08279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45302e+04 -1.52931e+04 -1.25126e+05 3.15975e+04 -9.35282e+04 Temperature Pressure (bar) Constr. rmsd 3.02245e+02 -3.07343e+01 1.90359e-04 DD step 31832999 load imb.: force 19.6% Step Time Lambda 31833000 636660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04816e+03 1.20690e+04 3.96130e+01 6.45524e+01 -9.05180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45511e+04 -1.52659e+04 -1.25114e+05 3.13720e+04 -9.37418e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 5.16990e+01 1.95489e-04 DD step 31833499 load imb.: force 18.0% Step Time Lambda 31833500 636670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17745e+03 1.24022e+04 3.39446e+01 8.07521e+01 -9.09313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52062e+04 -1.54398e+04 -1.25883e+05 3.18628e+04 -9.40201e+04 Temperature Pressure (bar) Constr. rmsd 3.04783e+02 1.97236e+01 2.00049e-04 DD step 31833999 load imb.: force 18.8% Step Time Lambda 31834000 636680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08180e+03 1.21443e+04 4.24292e+01 6.57633e+01 -9.13371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51264e+04 -1.52455e+04 -1.26375e+05 3.09084e+04 -9.54663e+04 Temperature Pressure (bar) Constr. rmsd 2.95654e+02 3.92380e+01 2.00348e-04 DD step 31834499 load imb.: force 19.9% Step Time Lambda 31834500 636690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06472e+03 1.20509e+04 3.62044e+01 3.91564e+01 -9.11108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46745e+04 -1.52944e+04 -1.25889e+05 3.16441e+04 -9.42446e+04 Temperature Pressure (bar) Constr. rmsd 3.02692e+02 -3.26514e+01 2.00624e-04 DD step 31834999 load imb.: force 19.9% Step Time Lambda 31835000 636700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98629e+03 1.20319e+04 3.26050e+01 5.39027e+01 -9.07597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50523e+04 -1.53126e+04 -1.26020e+05 3.13881e+04 -9.46318e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 8.76718e+01 1.95971e-04 DD step 31835499 load imb.: force 18.9% Step Time Lambda 31835500 636710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08196e+03 1.22740e+04 3.33669e+01 6.28800e+01 -9.12303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51305e+04 -1.54224e+04 -1.26331e+05 3.11973e+04 -9.51336e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 1.72887e+01 1.80971e-04 DD step 31835999 load imb.: force 19.3% Step Time Lambda 31836000 636720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25968e+03 1.22370e+04 4.07360e+01 5.87850e+01 -9.16335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49641e+04 -1.53661e+04 -1.26368e+05 3.17109e+04 -9.46567e+04 Temperature Pressure (bar) Constr. rmsd 3.03330e+02 1.04633e+02 2.00455e-04 DD step 31836499 load imb.: force 18.9% Step Time Lambda 31836500 636730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10904e+03 1.21440e+04 5.13975e+01 8.64070e+01 -9.10967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47997e+04 -1.52670e+04 -1.25772e+05 3.13772e+04 -9.43952e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 2.01901e-01 2.01426e-04 DD step 31836999 load imb.: force 19.9% Step Time Lambda 31837000 636740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23628e+03 1.21877e+04 3.81447e+01 6.22101e+01 -9.10700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53762e+04 -1.53974e+04 -1.26319e+05 3.15389e+04 -9.47803e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 -1.96322e+01 1.96065e-04 DD step 31837499 load imb.: force 20.1% Step Time Lambda 31837500 636750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09471e+03 1.18758e+04 6.07145e+01 6.02682e+01 -9.21978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41056e+04 -1.51296e+04 -1.26341e+05 3.14510e+04 -9.48904e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 -5.25163e+01 2.03525e-04 DD step 31837999 load imb.: force 19.4% Step Time Lambda 31838000 636760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07140e+03 1.21379e+04 4.37434e+01 5.13370e+01 -9.17300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42692e+04 -1.51129e+04 -1.25808e+05 3.11002e+04 -9.47075e+04 Temperature Pressure (bar) Constr. rmsd 2.97489e+02 -1.07330e+02 1.89364e-04 DD step 31838499 load imb.: force 17.2% Step Time Lambda 31838500 636770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13931e+03 1.24244e+04 4.07461e+01 6.32450e+01 -9.07694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59864e+04 -1.54677e+04 -1.26556e+05 3.18606e+04 -9.46952e+04 Temperature Pressure (bar) Constr. rmsd 3.04762e+02 7.79856e+01 1.94106e-04 DD step 31838999 load imb.: force 18.8% Step Time Lambda 31839000 636780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17095e+03 1.22407e+04 4.36627e+01 6.00735e+01 -9.13947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56371e+04 -1.54518e+04 -1.26968e+05 3.09150e+04 -9.60532e+04 Temperature Pressure (bar) Constr. rmsd 2.95717e+02 2.62601e+01 1.96335e-04 DD step 31839499 load imb.: force 18.0% Step Time Lambda 31839500 636790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19631e+03 1.22110e+04 5.40980e+01 7.36305e+01 -9.18857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46792e+04 -1.53165e+04 -1.26346e+05 3.13039e+04 -9.50425e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 -6.18571e+01 1.96718e-04 DD step 31839999 load imb.: force 21.0% Step Time Lambda 31840000 636800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11491e+03 1.20735e+04 4.79558e+01 4.66009e+01 -9.07022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47458e+04 -1.51888e+04 -1.25354e+05 3.08831e+04 -9.44707e+04 Temperature Pressure (bar) Constr. rmsd 2.95412e+02 2.26040e+01 1.98026e-04 DD step 31840499 load imb.: force 19.2% Step Time Lambda 31840500 636810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00019e+03 1.21905e+04 4.48396e+01 4.23915e+01 -9.10218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52861e+04 -1.52417e+04 -1.26272e+05 3.10515e+04 -9.52201e+04 Temperature Pressure (bar) Constr. rmsd 2.97022e+02 3.26687e+01 2.00812e-04 DD step 31840999 load imb.: force 21.2% Step Time Lambda 31841000 636820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23060e+03 1.22715e+04 4.58181e+01 5.33353e+01 -9.08451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49345e+04 -1.54616e+04 -1.25640e+05 3.13053e+04 -9.43347e+04 Temperature Pressure (bar) Constr. rmsd 2.99450e+02 -4.96962e+01 1.87700e-04 DD step 31841499 load imb.: force 19.0% Step Time Lambda 31841500 636830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99000e+03 1.22491e+04 5.85494e+01 8.88358e+01 -9.05317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51375e+04 -1.53228e+04 -1.25606e+05 3.10911e+04 -9.45144e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 1.36992e-01 1.91283e-04 DD step 31841999 load imb.: force 18.4% Step Time Lambda 31842000 636840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94683e+03 1.23207e+04 4.14248e+01 5.67153e+01 -9.10878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49284e+04 -1.51988e+04 -1.25849e+05 3.13917e+04 -9.44576e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 3.59074e+01 1.91166e-04 DD step 31842499 load imb.: force 18.1% Step Time Lambda 31842500 636850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98913e+03 1.22976e+04 3.36543e+01 5.47795e+01 -9.10162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54912e+04 -1.53707e+04 -1.26503e+05 3.09084e+04 -9.55945e+04 Temperature Pressure (bar) Constr. rmsd 2.95654e+02 3.21722e+01 1.94813e-04 DD step 31842999 load imb.: force 20.8% Step Time Lambda 31843000 636860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05163e+03 1.20569e+04 2.94392e+01 7.73856e+01 -9.05943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47594e+04 -1.52552e+04 -1.25394e+05 3.12199e+04 -9.41737e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 6.85787e+01 2.10372e-04 DD step 31843499 load imb.: force 18.2% Step Time Lambda 31843500 636870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06500e+03 1.23250e+04 3.79215e+01 7.06343e+01 -9.07918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45574e+04 -1.52509e+04 -1.25102e+05 3.11812e+04 -9.39203e+04 Temperature Pressure (bar) Constr. rmsd 2.98264e+02 7.30868e+01 2.01102e-04 DD step 31843999 load imb.: force 18.1% Step Time Lambda 31844000 636880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33722e+03 1.19871e+04 2.88410e+01 5.03572e+01 -9.10074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44930e+04 -1.52769e+04 -1.25374e+05 3.17251e+04 -9.36487e+04 Temperature Pressure (bar) Constr. rmsd 3.03466e+02 -9.92300e+01 2.03185e-04 DD step 31844499 load imb.: force 17.2% Step Time Lambda 31844500 636890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02260e+03 1.24767e+04 2.95164e+01 6.05306e+01 -9.06168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50048e+04 -1.53805e+04 -1.25413e+05 3.06672e+04 -9.47456e+04 Temperature Pressure (bar) Constr. rmsd 2.93347e+02 -3.56092e+01 1.88730e-04 DD step 31844999 load imb.: force 21.2% Step Time Lambda 31845000 636900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10975e+03 1.23971e+04 4.00252e+01 5.69822e+01 -9.09824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51299e+04 -1.53826e+04 -1.25891e+05 3.17307e+04 -9.41603e+04 Temperature Pressure (bar) Constr. rmsd 3.03519e+02 -3.84406e+01 1.86082e-04 DD step 31845499 load imb.: force 20.9% Step Time Lambda 31845500 636910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95641e+03 1.23154e+04 2.62012e+01 7.60168e+01 -9.06203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52289e+04 -1.53219e+04 -1.25797e+05 3.18223e+04 -9.39747e+04 Temperature Pressure (bar) Constr. rmsd 3.04396e+02 7.93054e+01 2.06809e-04 DD step 31845999 load imb.: force 16.9% Step Time Lambda 31846000 636920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01432e+03 1.21107e+04 4.50668e+01 4.82309e+01 -9.11454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46208e+04 -1.51100e+04 -1.25658e+05 3.15011e+04 -9.41567e+04 Temperature Pressure (bar) Constr. rmsd 3.01324e+02 2.84293e+01 1.92892e-04 DD step 31846499 load imb.: force 18.4% Step Time Lambda 31846500 636930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09658e+03 1.23211e+04 3.44056e+01 8.43448e+01 -9.08420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53014e+04 -1.53413e+04 -1.25948e+05 3.13461e+04 -9.46022e+04 Temperature Pressure (bar) Constr. rmsd 2.99840e+02 8.73010e+01 2.03306e-04 DD step 31846999 load imb.: force 18.4% Step Time Lambda 31847000 636940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12223e+03 1.22155e+04 3.55660e+01 6.99653e+01 -9.14373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49261e+04 -1.53042e+04 -1.26224e+05 3.13404e+04 -9.48840e+04 Temperature Pressure (bar) Constr. rmsd 2.99786e+02 -5.86193e+01 1.93494e-04 DD step 31847499 load imb.: force 18.0% Step Time Lambda 31847500 636950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92597e+03 1.22084e+04 2.23822e+01 5.75862e+01 -9.17305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47425e+04 -1.52031e+04 -1.26462e+05 3.12496e+04 -9.52121e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 1.10777e+01 1.91651e-04 DD step 31847999 load imb.: force 20.0% Step Time Lambda 31848000 636960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01626e+03 1.21610e+04 4.81828e+01 7.10606e+01 -9.10281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50736e+04 -1.52387e+04 -1.26044e+05 3.12515e+04 -9.47924e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 4.21724e+01 1.89621e-04 DD step 31848499 load imb.: force 17.8% Step Time Lambda 31848500 636970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00571e+03 1.22448e+04 2.57621e+01 8.14853e+01 -9.09019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48433e+04 -1.52054e+04 -1.25593e+05 3.12279e+04 -9.43648e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 6.00372e+01 1.99869e-04 DD step 31848999 load imb.: force 20.8% Step Time Lambda 31849000 636980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15015e+03 1.23361e+04 3.42213e+01 5.62469e+01 -9.10219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55693e+04 -1.53953e+04 -1.26410e+05 3.10016e+04 -9.54083e+04 Temperature Pressure (bar) Constr. rmsd 2.96545e+02 -4.12056e+00 2.00864e-04 DD step 31849499 load imb.: force 16.2% Step Time Lambda 31849500 636990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21688e+03 1.22436e+04 2.75325e+01 6.07208e+01 -9.14434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50238e+04 -1.53637e+04 -1.26282e+05 3.09532e+04 -9.53290e+04 Temperature Pressure (bar) Constr. rmsd 2.96083e+02 -4.80268e+01 1.99400e-04 DD step 31849999 load imb.: force 18.6% Step Time Lambda 31850000 637000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20284e+03 1.23665e+04 3.66721e+01 6.80715e+01 -9.17878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48811e+04 -1.52916e+04 -1.26286e+05 3.09397e+04 -9.53466e+04 Temperature Pressure (bar) Constr. rmsd 2.95954e+02 -4.64927e+01 1.92204e-04 DD step 31850499 load imb.: force 18.0% Step Time Lambda 31850500 637010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14262e+03 1.25616e+04 4.19614e+01 4.37344e+01 -9.13476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51895e+04 -1.54493e+04 -1.26196e+05 3.11734e+04 -9.50230e+04 Temperature Pressure (bar) Constr. rmsd 2.98189e+02 -1.65440e+01 1.96481e-04 DD step 31850999 load imb.: force 20.6% Step Time Lambda 31851000 637020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27649e+03 1.24810e+04 3.68612e+01 6.01366e+01 -9.19733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51542e+04 -1.53928e+04 -1.26666e+05 3.11837e+04 -9.54821e+04 Temperature Pressure (bar) Constr. rmsd 2.98287e+02 7.75400e+01 2.09060e-04 DD step 31851499 load imb.: force 18.0% Step Time Lambda 31851500 637030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14455e+03 1.24147e+04 4.29203e+01 5.21618e+01 -9.13543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49330e+04 -1.53805e+04 -1.26014e+05 3.17441e+04 -9.42695e+04 Temperature Pressure (bar) Constr. rmsd 3.03648e+02 -5.76738e+01 1.97448e-04 DD step 31851999 load imb.: force 18.5% Step Time Lambda 31852000 637040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04980e+03 1.23249e+04 3.21495e+01 7.16315e+01 -9.03866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48739e+04 -1.52632e+04 -1.25045e+05 3.16681e+04 -9.33772e+04 Temperature Pressure (bar) Constr. rmsd 3.02920e+02 9.45044e+00 2.12320e-04 DD step 31852499 load imb.: force 20.0% Step Time Lambda 31852500 637050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19741e+03 1.22695e+04 2.20041e+01 7.00242e+01 -9.08589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51750e+04 -1.54292e+04 -1.25904e+05 3.16254e+04 -9.42788e+04 Temperature Pressure (bar) Constr. rmsd 3.02512e+02 1.23241e+02 1.93964e-04 DD step 31852999 load imb.: force 16.4% Step Time Lambda 31853000 637060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12852e+03 1.24297e+04 2.92486e+01 6.74786e+01 -9.07526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49673e+04 -1.53576e+04 -1.25423e+05 3.11044e+04 -9.43181e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 3.76450e+01 1.95206e-04 DD step 31853499 load imb.: force 21.0% Step Time Lambda 31853500 637070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08538e+03 1.20640e+04 2.70450e+01 8.59681e+01 -9.15728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46890e+04 -1.52986e+04 -1.26298e+05 3.11967e+04 -9.51013e+04 Temperature Pressure (bar) Constr. rmsd 2.98412e+02 -7.12157e+01 1.95324e-04 DD step 31853999 load imb.: force 19.9% Step Time Lambda 31854000 637080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04089e+03 1.21494e+04 2.95698e+01 6.71843e+01 -9.17837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49553e+04 -1.53226e+04 -1.26775e+05 3.16601e+04 -9.51145e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 -9.86448e+00 1.92261e-04 DD step 31854499 load imb.: force 22.5% Step Time Lambda 31854500 637090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30796e+03 1.21272e+04 2.14365e+01 4.42695e+01 -9.14424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45839e+04 -1.53716e+04 -1.25897e+05 3.19707e+04 -9.39263e+04 Temperature Pressure (bar) Constr. rmsd 3.05816e+02 -7.01399e+01 1.98288e-04 DD step 31854999 load imb.: force 22.4% Step Time Lambda 31855000 637100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17691e+03 1.22859e+04 4.48054e+01 4.84194e+01 -9.12392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51064e+04 -1.53440e+04 -1.26134e+05 3.13270e+04 -9.48066e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 -1.05195e+02 1.88667e-04 DD step 31855499 load imb.: force 18.1% Step Time Lambda 31855500 637110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98549e+03 1.21052e+04 2.93618e+01 5.76441e+01 -9.09600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44430e+04 -1.52848e+04 -1.25510e+05 3.12618e+04 -9.42483e+04 Temperature Pressure (bar) Constr. rmsd 2.99035e+02 -1.15741e+02 1.90899e-04 DD step 31855999 load imb.: force 21.0% Step Time Lambda 31856000 637120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93452e+03 1.21160e+04 3.36828e+01 7.19920e+01 -9.12532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44439e+04 -1.51722e+04 -1.25713e+05 3.16308e+04 -9.40824e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 2.61991e+01 1.99012e-04 DD step 31856499 load imb.: force 18.4% Step Time Lambda 31856500 637130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20159e+03 1.21257e+04 3.98746e+01 3.99112e+01 -9.09522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52823e+04 -1.53335e+04 -1.26161e+05 3.16570e+04 -9.45039e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 1.19516e+02 1.97846e-04 DD step 31856999 load imb.: force 19.3% Step Time Lambda 31857000 637140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12317e+03 1.23500e+04 3.71646e+01 6.43974e+01 -9.10031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51623e+04 -1.53999e+04 -1.25991e+05 3.12414e+04 -9.47491e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 -8.75797e+01 1.97159e-04 DD step 31857499 load imb.: force 20.2% Step Time Lambda 31857500 637150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13268e+03 1.22890e+04 3.81757e+01 5.89681e+01 -9.18599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48248e+04 -1.53438e+04 -1.26510e+05 3.14794e+04 -9.50303e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 -1.34363e+02 1.95183e-04 DD step 31857999 load imb.: force 21.6% Step Time Lambda 31858000 637160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03469e+03 1.22061e+04 3.00499e+01 8.54142e+01 -9.09228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48276e+04 -1.53082e+04 -1.25702e+05 3.18528e+04 -9.38496e+04 Temperature Pressure (bar) Constr. rmsd 3.04687e+02 1.42978e+02 2.03881e-04 DD step 31858499 load imb.: force 18.7% Step Time Lambda 31858500 637170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99562e+03 1.23524e+04 2.10360e+01 5.18763e+01 -9.13717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51653e+04 -1.52891e+04 -1.26405e+05 3.13164e+04 -9.50888e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 -2.18231e+00 1.93658e-04 DD step 31858999 load imb.: force 18.7% Step Time Lambda 31859000 637180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03544e+03 1.25284e+04 3.62476e+01 5.12483e+01 -9.06214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48451e+04 -1.54201e+04 -1.25235e+05 3.13627e+04 -9.38726e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 2.01182e+01 1.93514e-04 DD step 31859499 load imb.: force 20.7% Step Time Lambda 31859500 637190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08252e+03 1.23831e+04 3.35823e+01 5.85277e+01 -9.13689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47131e+04 -1.52459e+04 -1.25770e+05 3.13398e+04 -9.44303e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 3.53097e+00 1.89957e-04 DD step 31859999 load imb.: force 21.0% Step Time Lambda 31860000 637200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96364e+03 1.23848e+04 6.32660e+01 4.75757e+01 -9.07044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52979e+04 -1.52903e+04 -1.25833e+05 3.14934e+04 -9.43399e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 6.76212e+01 1.94216e-04 DD step 31860499 load imb.: force 17.8% Step Time Lambda 31860500 637210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32882e+03 1.23397e+04 3.97906e+01 4.50058e+01 -9.09965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55614e+04 -1.53989e+04 -1.26203e+05 3.12058e+04 -9.49976e+04 Temperature Pressure (bar) Constr. rmsd 2.98499e+02 1.18485e+02 1.95377e-04 DD step 31860999 load imb.: force 18.7% Step Time Lambda 31861000 637220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01025e+03 1.21245e+04 4.56001e+01 7.11124e+01 -9.10319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49016e+04 -1.51983e+04 -1.25880e+05 3.13627e+04 -9.45177e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 1.98781e+01 2.01076e-04 DD step 31861499 load imb.: force 18.2% Step Time Lambda 31861500 637230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99089e+03 1.22842e+04 4.19675e+01 6.16791e+01 -9.12876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37727e+04 -1.52313e+04 -1.24913e+05 3.13398e+04 -9.35731e+04 Temperature Pressure (bar) Constr. rmsd 2.99780e+02 -5.13842e+01 1.97145e-04 DD step 31861999 load imb.: force 20.4% Step Time Lambda 31862000 637240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00138e+03 1.22330e+04 3.10645e+01 7.16070e+01 -9.10764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50688e+04 -1.51280e+04 -1.25936e+05 3.11580e+04 -9.47782e+04 Temperature Pressure (bar) Constr. rmsd 2.98041e+02 -7.03268e+00 1.87911e-04 DD step 31862499 load imb.: force 20.7% Step Time Lambda 31862500 637250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18511e+03 1.23710e+04 3.27258e+01 6.20055e+01 -9.11957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51020e+04 -1.52963e+04 -1.25943e+05 3.13562e+04 -9.45870e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 -3.71716e+01 2.03091e-04 DD step 31862999 load imb.: force 16.3% Step Time Lambda 31863000 637260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12848e+03 1.23919e+04 3.68469e+01 5.51094e+01 -9.12919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46816e+04 -1.52838e+04 -1.25645e+05 3.09393e+04 -9.47057e+04 Temperature Pressure (bar) Constr. rmsd 2.95949e+02 2.74484e+01 1.87653e-04 DD step 31863499 load imb.: force 17.3% Step Time Lambda 31863500 637270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15927e+03 1.21768e+04 4.13211e+01 7.42327e+01 -9.15950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50363e+04 -1.53004e+04 -1.26480e+05 3.12038e+04 -9.52763e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 -3.66548e+00 1.93801e-04 DD step 31863999 load imb.: force 17.6% Step Time Lambda 31864000 637280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05682e+03 1.23711e+04 4.18703e+01 6.45110e+01 -9.11247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50417e+04 -1.53941e+04 -1.26026e+05 3.17212e+04 -9.43049e+04 Temperature Pressure (bar) Constr. rmsd 3.03429e+02 1.20502e+01 1.94552e-04 DD step 31864499 load imb.: force 18.6% Step Time Lambda 31864500 637290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23749e+03 1.23492e+04 3.88052e+01 5.96155e+01 -9.07929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50737e+04 -1.53486e+04 -1.25530e+05 3.18317e+04 -9.36983e+04 Temperature Pressure (bar) Constr. rmsd 3.04486e+02 3.47093e+01 2.03008e-04 DD step 31864999 load imb.: force 19.2% Step Time Lambda 31865000 637300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07250e+03 1.23204e+04 2.25594e+01 7.20517e+01 -9.09505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51129e+04 -1.52791e+04 -1.25855e+05 3.10381e+04 -9.48169e+04 Temperature Pressure (bar) Constr. rmsd 2.96894e+02 2.87038e+01 1.91488e-04 DD step 31865499 load imb.: force 23.1% Step Time Lambda 31865500 637310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07262e+03 1.22437e+04 2.43116e+01 4.86372e+01 -9.12605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47295e+04 -1.51862e+04 -1.25787e+05 3.13055e+04 -9.44815e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 -3.38736e+01 1.89874e-04 DD step 31865999 load imb.: force 17.4% Step Time Lambda 31866000 637320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00249e+03 1.22279e+04 3.98792e+01 6.72303e+01 -9.07637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49593e+04 -1.53511e+04 -1.25737e+05 3.12186e+04 -9.45181e+04 Temperature Pressure (bar) Constr. rmsd 2.98621e+02 -5.30874e+01 1.94083e-04 DD step 31866499 load imb.: force 18.6% Step Time Lambda 31866500 637330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24152e+03 1.24612e+04 2.64386e+01 4.88202e+01 -9.10334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56773e+04 -1.53947e+04 -1.26327e+05 3.14228e+04 -9.49046e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 -1.72221e+01 1.97199e-04 DD step 31866999 load imb.: force 20.6% Step Time Lambda 31867000 637340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11337e+03 1.23969e+04 3.13538e+01 6.96262e+01 -9.11606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49694e+04 -1.53722e+04 -1.25891e+05 3.14956e+04 -9.43953e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 -1.32391e+01 1.87701e-04 DD step 31867499 load imb.: force 18.7% Step Time Lambda 31867500 637350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26355e+03 1.20903e+04 4.19693e+01 5.92466e+01 -9.09995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49116e+04 -1.52179e+04 -1.25674e+05 3.13828e+04 -9.42911e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 6.90993e+01 1.94632e-04 DD step 31867999 load imb.: force 21.2% Step Time Lambda 31868000 637360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96095e+03 1.23612e+04 2.49040e+01 6.65119e+01 -9.12336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46534e+04 -1.53927e+04 -1.25866e+05 3.11866e+04 -9.46795e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 -1.15768e+01 1.88955e-04 DD step 31868499 load imb.: force 17.5% Step Time Lambda 31868500 637370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01772e+03 1.21243e+04 3.73533e+01 5.40702e+01 -9.10276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44978e+04 -1.51423e+04 -1.25434e+05 3.12802e+04 -9.41541e+04 Temperature Pressure (bar) Constr. rmsd 2.99210e+02 3.27482e+01 1.91690e-04 DD step 31868999 load imb.: force 16.8% Step Time Lambda 31869000 637380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27266e+03 1.20876e+04 2.81059e+01 7.80616e+01 -9.18287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48293e+04 -1.53586e+04 -1.26550e+05 3.16992e+04 -9.48510e+04 Temperature Pressure (bar) Constr. rmsd 3.03218e+02 -2.14226e+00 1.99725e-04 DD step 31869499 load imb.: force 20.8% Step Time Lambda 31869500 637390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15544e+03 1.22587e+04 4.38821e+01 6.37792e+01 -9.11015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49703e+04 -1.52851e+04 -1.25835e+05 3.14438e+04 -9.43914e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 8.96983e+01 1.98757e-04 DD step 31869999 load imb.: force 18.1% Step Time Lambda 31870000 637400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00655e+03 1.22942e+04 6.99050e+01 4.92600e+01 -9.10307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49402e+04 -1.53320e+04 -1.25883e+05 3.14929e+04 -9.43900e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 -3.30380e+01 2.13473e-04 DD step 31870499 load imb.: force 18.7% Step Time Lambda 31870500 637410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11105e+03 1.21283e+04 3.56620e+01 5.20386e+01 -9.08327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45430e+04 -1.54015e+04 -1.25450e+05 3.14633e+04 -9.39869e+04 Temperature Pressure (bar) Constr. rmsd 3.00962e+02 -1.93915e+01 1.99700e-04 DD step 31870999 load imb.: force 20.3% Step Time Lambda 31871000 637420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16415e+03 1.22136e+04 3.58004e+01 7.46737e+01 -9.17448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51055e+04 -1.53005e+04 -1.26663e+05 3.17417e+04 -9.49209e+04 Temperature Pressure (bar) Constr. rmsd 3.03625e+02 7.55505e+01 1.93165e-04 DD step 31871499 load imb.: force 17.1% Step Time Lambda 31871500 637430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05608e+03 1.19306e+04 3.67783e+01 7.19919e+01 -9.12297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46873e+04 -1.51362e+04 -1.25958e+05 3.15081e+04 -9.44497e+04 Temperature Pressure (bar) Constr. rmsd 3.01390e+02 2.01667e+01 2.02849e-04 DD step 31871999 load imb.: force 18.4% Step Time Lambda 31872000 637440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13464e+03 1.23109e+04 3.41154e+01 8.15396e+01 -9.09799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52978e+04 -1.54873e+04 -1.26204e+05 3.11233e+04 -9.50804e+04 Temperature Pressure (bar) Constr. rmsd 2.97710e+02 3.84451e+01 1.93385e-04 DD step 31872499 load imb.: force 18.3% Step Time Lambda 31872500 637450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91648e+03 1.22315e+04 4.66907e+01 5.64305e+01 -9.11775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44676e+04 -1.51186e+04 -1.25513e+05 3.14425e+04 -9.40701e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 6.12826e+01 2.03497e-04 DD step 31872999 load imb.: force 20.3% Step Time Lambda 31873000 637460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29360e+03 1.20643e+04 3.29964e+01 5.27125e+01 -9.09573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52618e+04 -1.53247e+04 -1.26100e+05 3.15472e+04 -9.45530e+04 Temperature Pressure (bar) Constr. rmsd 3.01764e+02 -3.03950e+01 2.00621e-04 DD step 31873499 load imb.: force 24.1% Step Time Lambda 31873500 637470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97404e+03 1.21362e+04 3.60997e+01 5.16135e+01 -9.10690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45884e+04 -1.51561e+04 -1.25615e+05 3.15782e+04 -9.40372e+04 Temperature Pressure (bar) Constr. rmsd 3.02061e+02 5.19217e+00 1.92737e-04 DD step 31873999 load imb.: force 18.9% Step Time Lambda 31874000 637480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01708e+03 1.22852e+04 4.80132e+01 6.74704e+01 -9.12889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47655e+04 -1.53344e+04 -1.25971e+05 3.12782e+04 -9.46928e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 -6.31639e+01 1.90759e-04 DD step 31874499 load imb.: force 24.3% Step Time Lambda 31874500 637490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22580e+03 1.23866e+04 3.53828e+01 3.26249e+01 -9.12970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49288e+04 -1.53436e+04 -1.25889e+05 3.11177e+04 -9.47713e+04 Temperature Pressure (bar) Constr. rmsd 2.97656e+02 1.75385e+01 1.89044e-04 DD step 31874999 load imb.: force 20.5% Step Time Lambda 31875000 637500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05191e+03 1.22872e+04 4.19487e+01 6.72368e+01 -9.11934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52949e+04 -1.53379e+04 -1.26378e+05 3.13085e+04 -9.50694e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 5.39741e+01 2.07277e-04 DD step 31875499 load imb.: force 19.8% Step Time Lambda 31875500 637510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08845e+03 1.22292e+04 3.50082e+01 7.42501e+01 -9.13258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45623e+04 -1.52010e+04 -1.25662e+05 3.16541e+04 -9.40082e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 1.21917e+01 1.89557e-04 DD step 31875999 load imb.: force 18.2% Step Time Lambda 31876000 637520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04360e+03 1.23649e+04 5.02533e+01 7.32655e+01 -9.11616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52684e+04 -1.53824e+04 -1.26280e+05 3.15052e+04 -9.47751e+04 Temperature Pressure (bar) Constr. rmsd 3.01363e+02 4.01249e+01 1.98186e-04 DD step 31876499 load imb.: force 17.6% Step Time Lambda 31876500 637530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08741e+03 1.21244e+04 2.93519e+01 6.99883e+01 -9.12921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50059e+04 -1.53424e+04 -1.26329e+05 3.14096e+04 -9.49196e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 4.51709e+01 1.93223e-04 DD step 31876999 load imb.: force 19.1% Step Time Lambda 31877000 637540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19113e+03 1.21349e+04 4.02253e+01 7.70459e+01 -9.12561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49664e+04 -1.53622e+04 -1.26141e+05 3.14340e+04 -9.47074e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 4.05734e+01 1.99815e-04 DD step 31877499 load imb.: force 18.2% Step Time Lambda 31877500 637550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08853e+03 1.22105e+04 4.31022e+01 5.68762e+01 -9.14273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47087e+04 -1.52033e+04 -1.25940e+05 3.16018e+04 -9.43385e+04 Temperature Pressure (bar) Constr. rmsd 3.02287e+02 -4.43683e+01 2.08773e-04 DD step 31877999 load imb.: force 18.9% Step Time Lambda 31878000 637560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00669e+03 1.21131e+04 2.49811e+01 9.22169e+01 -9.08962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44652e+04 -1.51910e+04 -1.25315e+05 3.17718e+04 -9.35435e+04 Temperature Pressure (bar) Constr. rmsd 3.03913e+02 -1.07227e+02 1.98741e-04 DD step 31878499 load imb.: force 17.6% Step Time Lambda 31878500 637570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09356e+03 1.23197e+04 3.64678e+01 4.86625e+01 -9.15207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52000e+04 -1.53483e+04 -1.26571e+05 3.14952e+04 -9.50755e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 7.13775e+01 1.94621e-04 DD step 31878999 load imb.: force 16.6% Step Time Lambda 31879000 637580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86926e+03 1.24032e+04 1.96987e+01 6.20660e+01 -9.14896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50194e+04 -1.52585e+04 -1.26413e+05 3.18247e+04 -9.45886e+04 Temperature Pressure (bar) Constr. rmsd 3.04419e+02 2.97043e+01 1.96610e-04 DD step 31879499 load imb.: force 17.8% Step Time Lambda 31879500 637590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18495e+03 1.23186e+04 2.90194e+01 5.68011e+01 -9.10989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51981e+04 -1.54343e+04 -1.26142e+05 3.12658e+04 -9.48761e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 -4.29226e+01 1.97013e-04 DD step 31879999 load imb.: force 16.7% Step Time Lambda 31880000 637600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20157e+03 1.23457e+04 2.73608e+01 6.76927e+01 -9.15526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45824e+04 -1.53312e+04 -1.25824e+05 3.13337e+04 -9.44902e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 -6.04378e+01 1.87802e-04 DD step 31880499 load imb.: force 18.4% Step Time Lambda 31880500 637610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07617e+03 1.20745e+04 2.37318e+01 4.37670e+01 -9.01463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44479e+04 -1.53002e+04 -1.24676e+05 3.13900e+04 -9.32863e+04 Temperature Pressure (bar) Constr. rmsd 3.00260e+02 7.57736e+01 1.90599e-04 DD step 31880999 load imb.: force 19.8% Step Time Lambda 31881000 637620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01881e+03 1.22183e+04 3.79461e+01 6.09195e+01 -9.15320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42897e+04 -1.51927e+04 -1.25678e+05 3.10454e+04 -9.46330e+04 Temperature Pressure (bar) Constr. rmsd 2.96964e+02 -9.37956e+01 1.91046e-04 DD step 31881499 load imb.: force 19.0% Step Time Lambda 31881500 637630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23485e+03 1.22729e+04 2.54908e+01 5.79092e+01 -9.13609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52767e+04 -1.54050e+04 -1.26451e+05 3.15610e+04 -9.48903e+04 Temperature Pressure (bar) Constr. rmsd 3.01897e+02 4.60442e+01 1.88898e-04 DD step 31881999 load imb.: force 18.8% Step Time Lambda 31882000 637640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07238e+03 1.22550e+04 4.12218e+01 6.84251e+01 -9.18524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43737e+04 -1.52127e+04 -1.26002e+05 3.11910e+04 -9.48108e+04 Temperature Pressure (bar) Constr. rmsd 2.98357e+02 3.05186e+00 1.89615e-04 DD step 31882499 load imb.: force 19.5% Step Time Lambda 31882500 637650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08741e+03 1.22163e+04 3.79437e+01 6.48225e+01 -9.16873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45117e+04 -1.53493e+04 -1.26142e+05 3.19506e+04 -9.41913e+04 Temperature Pressure (bar) Constr. rmsd 3.05623e+02 -2.94577e+01 1.98680e-04 DD step 31882999 load imb.: force 19.5% Step Time Lambda 31883000 637660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13127e+03 1.23528e+04 3.49928e+01 4.07205e+01 -9.10304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46974e+04 -1.52881e+04 -1.25456e+05 3.18526e+04 -9.36035e+04 Temperature Pressure (bar) Constr. rmsd 3.04686e+02 -2.69749e+01 2.06291e-04 DD step 31883499 load imb.: force 18.0% Step Time Lambda 31883500 637670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20810e+03 1.22591e+04 2.32696e+01 4.53620e+01 -9.09936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47757e+04 -1.53388e+04 -1.25572e+05 3.12975e+04 -9.42746e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 3.90288e+01 1.99509e-04 DD step 31883999 load imb.: force 19.5% Step Time Lambda 31884000 637680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26247e+03 1.23368e+04 3.42493e+01 4.87063e+01 -9.06594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46668e+04 -1.54061e+04 -1.25050e+05 3.14955e+04 -9.35546e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 -3.90318e+01 1.81844e-04 DD step 31884499 load imb.: force 18.3% Step Time Lambda 31884500 637690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15539e+03 1.23474e+04 4.15775e+01 4.62271e+01 -9.11568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49784e+04 -1.53458e+04 -1.25890e+05 3.11192e+04 -9.47711e+04 Temperature Pressure (bar) Constr. rmsd 2.97671e+02 -8.34613e+00 1.94187e-04 DD step 31884999 load imb.: force 18.8% Step Time Lambda 31885000 637700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07833e+03 1.22063e+04 4.17891e+01 9.68495e+01 -9.13109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57676e+04 -1.52433e+04 -1.26899e+05 3.10005e+04 -9.58981e+04 Temperature Pressure (bar) Constr. rmsd 2.96535e+02 -9.85283e+00 1.98896e-04 DD step 31885499 load imb.: force 20.7% Step Time Lambda 31885500 637710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06527e+03 1.21437e+04 3.81438e+01 9.81229e+01 -9.16628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41486e+04 -1.52230e+04 -1.25689e+05 3.08046e+04 -9.48846e+04 Temperature Pressure (bar) Constr. rmsd 2.94661e+02 5.85298e+01 1.89788e-04 DD step 31885999 load imb.: force 20.7% Step Time Lambda 31886000 637720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30737e+03 1.21585e+04 3.09757e+01 7.36409e+01 -9.13978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48287e+04 -1.51813e+04 -1.25837e+05 3.13998e+04 -9.44375e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 -5.39552e+00 2.07665e-04 DD step 31886499 load imb.: force 20.5% Step Time Lambda 31886500 637730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94473e+03 1.20798e+04 2.96839e+01 7.29183e+01 -9.13495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43440e+04 -1.51090e+04 -1.25675e+05 3.10523e+04 -9.46231e+04 Temperature Pressure (bar) Constr. rmsd 2.97030e+02 1.35962e+01 1.90252e-04 DD step 31886999 load imb.: force 20.3% Step Time Lambda 31887000 637740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04871e+03 1.23432e+04 3.75683e+01 7.08376e+01 -9.12869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52016e+04 -1.52167e+04 -1.26205e+05 3.13991e+04 -9.48057e+04 Temperature Pressure (bar) Constr. rmsd 3.00348e+02 4.39699e+01 1.98494e-04 DD step 31887499 load imb.: force 20.8% Step Time Lambda 31887500 637750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99190e+03 1.22060e+04 4.17492e+01 6.48647e+01 -9.07740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52785e+04 -1.53017e+04 -1.26050e+05 3.15305e+04 -9.45193e+04 Temperature Pressure (bar) Constr. rmsd 3.01604e+02 -5.04414e+01 1.85455e-04 DD step 31887999 load imb.: force 19.3% Step Time Lambda 31888000 637760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27687e+03 1.22420e+04 4.78976e+01 3.91057e+01 -9.14219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45057e+04 -1.53049e+04 -1.25627e+05 3.12519e+04 -9.43748e+04 Temperature Pressure (bar) Constr. rmsd 2.98940e+02 9.85344e+00 2.00788e-04 DD step 31888499 load imb.: force 18.4% Step Time Lambda 31888500 637770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85822e+03 1.22193e+04 4.25053e+01 5.52794e+01 -9.12694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47087e+04 -1.52079e+04 -1.26011e+05 3.13244e+04 -9.46864e+04 Temperature Pressure (bar) Constr. rmsd 2.99633e+02 1.98179e+01 1.93459e-04 DD step 31888999 load imb.: force 20.9% Step Time Lambda 31889000 637780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94065e+03 1.21427e+04 5.34121e+01 6.30332e+01 -9.11779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47226e+04 -1.51816e+04 -1.25882e+05 3.12631e+04 -9.46193e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 -2.70942e+01 1.93519e-04 DD step 31889499 load imb.: force 19.7% Step Time Lambda 31889500 637790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22891e+03 1.21831e+04 4.35600e+01 7.27424e+01 -9.11705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46965e+04 -1.52472e+04 -1.25586e+05 3.17790e+04 -9.38068e+04 Temperature Pressure (bar) Constr. rmsd 3.03982e+02 -5.55842e+01 2.06735e-04 DD step 31889999 load imb.: force 19.4% Step Time Lambda 31890000 637800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03960e+03 1.20255e+04 3.50190e+01 5.55979e+01 -9.09024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43737e+04 -1.50378e+04 -1.25158e+05 3.14149e+04 -9.37433e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 6.13889e+01 1.93541e-04 DD step 31890499 load imb.: force 18.9% Step Time Lambda 31890500 637810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97244e+03 1.21207e+04 3.08068e+01 4.63312e+01 -9.12530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46204e+04 -1.51816e+04 -1.25885e+05 3.18958e+04 -9.39889e+04 Temperature Pressure (bar) Constr. rmsd 3.05099e+02 9.82702e+01 1.95772e-04 DD step 31890999 load imb.: force 18.5% Step Time Lambda 31891000 637820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82621e+03 1.25190e+04 3.14204e+01 6.03326e+01 -9.07762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56081e+04 -1.54261e+04 -1.26374e+05 3.10403e+04 -9.53332e+04 Temperature Pressure (bar) Constr. rmsd 2.96916e+02 -4.33319e+01 1.93449e-04 DD step 31891499 load imb.: force 18.2% Step Time Lambda 31891500 637830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09228e+03 1.21295e+04 2.49051e+01 4.72609e+01 -9.09583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48909e+04 -1.53130e+04 -1.25868e+05 3.14746e+04 -9.43936e+04 Temperature Pressure (bar) Constr. rmsd 3.01070e+02 7.83151e+01 1.89273e-04 DD step 31891999 load imb.: force 20.3% Step Time Lambda 31892000 637840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99726e+03 1.23267e+04 2.28315e+01 5.66418e+01 -9.14524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50415e+04 -1.52106e+04 -1.26301e+05 3.14695e+04 -9.48314e+04 Temperature Pressure (bar) Constr. rmsd 3.01021e+02 2.60964e+01 1.93840e-04 DD step 31892499 load imb.: force 16.7% Step Time Lambda 31892500 637850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08560e+03 1.23208e+04 2.98706e+01 5.98108e+01 -9.15946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47490e+04 -1.52577e+04 -1.26105e+05 3.12251e+04 -9.48801e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 1.34233e+02 1.97436e-04 DD step 31892999 load imb.: force 18.3% Step Time Lambda 31893000 637860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01097e+03 1.20945e+04 2.90928e+01 4.47196e+01 -9.16257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42178e+04 -1.51783e+04 -1.25843e+05 3.10201e+04 -9.48225e+04 Temperature Pressure (bar) Constr. rmsd 2.96722e+02 -6.22658e+01 1.95724e-04 DD step 31893499 load imb.: force 23.9% Step Time Lambda 31893500 637870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17930e+03 1.21866e+04 4.41189e+01 7.36453e+01 -9.16528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51475e+04 -1.53526e+04 -1.26669e+05 3.14674e+04 -9.52018e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 3.55597e+01 1.93995e-04 DD step 31893999 load imb.: force 18.7% Step Time Lambda 31894000 637880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89163e+03 1.22422e+04 4.68107e+01 5.90617e+01 -9.12666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49910e+04 -1.50994e+04 -1.26117e+05 3.14341e+04 -9.46832e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 2.72973e+01 1.98909e-04 DD step 31894499 load imb.: force 19.0% Step Time Lambda 31894500 637890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20768e+03 1.21293e+04 4.08313e+01 7.22743e+01 -9.12688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53783e+04 -1.53178e+04 -1.26515e+05 3.13411e+04 -9.51737e+04 Temperature Pressure (bar) Constr. rmsd 2.99793e+02 5.34803e+01 1.95218e-04 DD step 31894999 load imb.: force 21.2% Step Time Lambda 31895000 637900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88827e+03 1.21850e+04 4.20439e+01 4.51603e+01 -9.07843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47154e+04 -1.52425e+04 -1.25582e+05 3.12872e+04 -9.42946e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 3.68883e+01 1.85545e-04 DD step 31895499 load imb.: force 20.6% Step Time Lambda 31895500 637910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79148e+03 1.21292e+04 3.57840e+01 7.27823e+01 -9.07004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47684e+04 -1.51158e+04 -1.25555e+05 3.17216e+04 -9.38338e+04 Temperature Pressure (bar) Constr. rmsd 3.03432e+02 7.02223e+01 2.00441e-04 DD step 31895999 load imb.: force 20.4% Step Time Lambda 31896000 637920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06322e+03 1.23387e+04 3.42999e+01 7.19587e+01 -9.12011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52159e+04 -1.52094e+04 -1.26118e+05 3.10424e+04 -9.50758e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 1.30435e+01 1.92829e-04 DD step 31896499 load imb.: force 19.5% Step Time Lambda 31896500 637930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22758e+03 1.23969e+04 4.28530e+01 5.81625e+01 -9.17617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49740e+04 -1.54934e+04 -1.26504e+05 3.11121e+04 -9.53915e+04 Temperature Pressure (bar) Constr. rmsd 2.97603e+02 -1.82215e+02 1.95170e-04 DD step 31896999 load imb.: force 20.0% Step Time Lambda 31897000 637940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08013e+03 1.24603e+04 3.42937e+01 8.89452e+01 -9.11163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49064e+04 -1.52733e+04 -1.25632e+05 3.14923e+04 -9.41399e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 -1.89534e+01 1.94500e-04 DD step 31897499 load imb.: force 17.7% Step Time Lambda 31897500 637950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05952e+03 1.21354e+04 6.68499e+01 6.35240e+01 -9.15996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44886e+04 -1.52839e+04 -1.26047e+05 3.18590e+04 -9.41879e+04 Temperature Pressure (bar) Constr. rmsd 3.04747e+02 1.73641e+01 1.91786e-04 DD step 31897999 load imb.: force 19.2% Step Time Lambda 31898000 637960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05047e+03 1.23659e+04 4.90000e+01 5.23170e+01 -9.12627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55386e+04 -1.54154e+04 -1.26699e+05 3.08656e+04 -9.58335e+04 Temperature Pressure (bar) Constr. rmsd 2.95244e+02 -3.26171e+01 1.85466e-04 DD step 31898499 load imb.: force 18.0% Step Time Lambda 31898500 637970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26597e+03 1.22644e+04 5.06646e+01 6.56513e+01 -9.16904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53727e+04 -1.53996e+04 -1.26816e+05 3.11065e+04 -9.57095e+04 Temperature Pressure (bar) Constr. rmsd 2.97549e+02 -1.19909e+01 1.97111e-04 DD step 31898999 load imb.: force 18.5% Step Time Lambda 31899000 637980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20063e+03 1.23968e+04 4.27393e+01 4.99034e+01 -9.12528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43760e+04 -1.54015e+04 -1.25340e+05 3.11803e+04 -9.41599e+04 Temperature Pressure (bar) Constr. rmsd 2.98255e+02 2.36944e+01 1.85997e-04 DD step 31899499 load imb.: force 18.7% Step Time Lambda 31899500 637990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24487e+03 1.22091e+04 3.33689e+01 5.84758e+01 -9.12341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50913e+04 -1.52534e+04 -1.26033e+05 3.13060e+04 -9.47269e+04 Temperature Pressure (bar) Constr. rmsd 2.99457e+02 4.79520e+01 2.00564e-04 DD step 31899999 load imb.: force 18.0% Step Time Lambda 31900000 638000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00242e+03 1.22433e+04 2.62958e+01 7.29230e+01 -9.06309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52884e+04 -1.53708e+04 -1.25945e+05 3.14274e+04 -9.45177e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 5.72285e+01 1.92282e-04 DD step 31900499 load imb.: force 21.4% Step Time Lambda 31900500 638010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15857e+03 1.23180e+04 3.51727e+01 6.36341e+01 -9.12774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51385e+04 -1.53591e+04 -1.26200e+05 3.14254e+04 -9.47742e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 -1.32980e+01 2.02546e-04 DD step 31900999 load imb.: force 17.6% Step Time Lambda 31901000 638020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92996e+03 1.22705e+04 3.95829e+01 5.20074e+01 -9.15592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49353e+04 -1.52207e+04 -1.26423e+05 3.13999e+04 -9.50232e+04 Temperature Pressure (bar) Constr. rmsd 3.00356e+02 -5.66903e+01 2.03906e-04 DD step 31901499 load imb.: force 20.6% Step Time Lambda 31901500 638030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01217e+03 1.20844e+04 5.24040e+01 4.42097e+01 -9.09584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41960e+04 -1.51925e+04 -1.25154e+05 3.10442e+04 -9.41095e+04 Temperature Pressure (bar) Constr. rmsd 2.96953e+02 1.02094e+02 1.87654e-04 DD step 31901999 load imb.: force 17.8% Step Time Lambda 31902000 638040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18661e+03 1.20588e+04 4.60481e+01 6.08332e+01 -9.13491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39747e+04 -1.51318e+04 -1.25103e+05 3.21822e+04 -9.29211e+04 Temperature Pressure (bar) Constr. rmsd 3.07839e+02 -4.79564e+01 2.01740e-04 DD step 31902499 load imb.: force 17.3% Step Time Lambda 31902500 638050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10078e+03 1.22987e+04 3.10778e+01 7.14788e+01 -9.10312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45548e+04 -1.52306e+04 -1.25314e+05 3.09304e+04 -9.43841e+04 Temperature Pressure (bar) Constr. rmsd 2.95864e+02 -7.63391e+01 1.97879e-04 DD step 31902999 load imb.: force 17.4% Step Time Lambda 31903000 638060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00350e+03 1.22333e+04 4.21710e+01 5.40888e+01 -9.10108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50822e+04 -1.52670e+04 -1.26027e+05 3.12303e+04 -9.47965e+04 Temperature Pressure (bar) Constr. rmsd 2.98733e+02 -3.29426e+01 1.92984e-04 DD step 31903499 load imb.: force 18.0% Step Time Lambda 31903500 638070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10563e+03 1.21851e+04 4.84454e+01 7.36074e+01 -9.11786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45109e+04 -1.52170e+04 -1.25494e+05 3.12289e+04 -9.42648e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 8.18829e+01 1.85453e-04 DD step 31903999 load imb.: force 19.1% Step Time Lambda 31904000 638080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22821e+03 1.23385e+04 3.29734e+01 6.95486e+01 -9.11890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57143e+04 -1.53818e+04 -1.26616e+05 3.13819e+04 -9.52340e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 5.73472e+01 2.00446e-04 DD step 31904499 load imb.: force 16.1% Step Time Lambda 31904500 638090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85899e+03 1.21455e+04 2.65057e+01 4.20031e+01 -9.15948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46106e+04 -1.51010e+04 -1.26233e+05 3.13704e+04 -9.48630e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 6.01939e+01 1.91911e-04 DD step 31904999 load imb.: force 18.7% Step Time Lambda 31905000 638100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04553e+03 1.22862e+04 3.91172e+01 6.34137e+01 -9.06580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55071e+04 -1.52312e+04 -1.25962e+05 3.15398e+04 -9.44222e+04 Temperature Pressure (bar) Constr. rmsd 3.01694e+02 4.11414e+01 1.92055e-04 DD step 31905499 load imb.: force 16.6% Step Time Lambda 31905500 638110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94980e+03 1.20790e+04 2.55200e+01 5.21887e+01 -9.08472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42764e+04 -1.51090e+04 -1.25126e+05 3.15098e+04 -9.36163e+04 Temperature Pressure (bar) Constr. rmsd 3.01406e+02 8.05312e+01 1.93806e-04 DD step 31905999 load imb.: force 18.5% Step Time Lambda 31906000 638120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04061e+03 1.23602e+04 3.72274e+01 6.05365e+01 -9.12492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50718e+04 -1.53572e+04 -1.26180e+05 3.13628e+04 -9.48167e+04 Temperature Pressure (bar) Constr. rmsd 3.00001e+02 -3.81365e+01 1.94523e-04 DD step 31906499 load imb.: force 19.4% Step Time Lambda 31906500 638130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04583e+03 1.20756e+04 3.21702e+01 7.17537e+01 -9.09202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46835e+04 -1.53184e+04 -1.25697e+05 3.13703e+04 -9.43263e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 3.27390e+01 1.92186e-04 DD step 31906999 load imb.: force 21.2% Step Time Lambda 31907000 638140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06629e+03 1.23008e+04 3.82692e+01 6.06717e+01 -9.10182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52678e+04 -1.52882e+04 -1.26108e+05 3.11136e+04 -9.49946e+04 Temperature Pressure (bar) Constr. rmsd 2.97617e+02 -4.76145e+00 1.94918e-04 DD step 31907499 load imb.: force 21.3% Step Time Lambda 31907500 638150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93205e+03 1.21823e+04 3.46059e+01 6.28741e+01 -9.09137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44761e+04 -1.52359e+04 -1.25414e+05 3.13629e+04 -9.40509e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 -6.95354e+01 2.05547e-04 DD step 31907999 load imb.: force 20.0% Step Time Lambda 31908000 638160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90330e+03 1.21520e+04 3.39438e+01 6.02246e+01 -9.16100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47845e+04 -1.51442e+04 -1.26389e+05 3.13881e+04 -9.50011e+04 Temperature Pressure (bar) Constr. rmsd 3.00243e+02 -5.31542e+01 1.91274e-04 DD step 31908499 load imb.: force 19.6% Step Time Lambda 31908500 638170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88982e+03 1.21762e+04 3.61213e+01 4.24657e+01 -9.11523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46748e+04 -1.51781e+04 -1.25861e+05 3.18923e+04 -9.39683e+04 Temperature Pressure (bar) Constr. rmsd 3.05065e+02 -8.44015e+01 1.89716e-04 DD step 31908999 load imb.: force 19.9% Step Time Lambda 31909000 638180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14964e+03 1.22154e+04 3.21556e+01 4.91190e+01 -9.11188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51953e+04 -1.53604e+04 -1.26228e+05 3.13285e+04 -9.48996e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 4.29711e+01 2.06950e-04 DD step 31909499 load imb.: force 16.8% Step Time Lambda 31909500 638190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27508e+03 1.22456e+04 1.59809e+01 7.20322e+01 -9.18063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44833e+04 -1.52947e+04 -1.25976e+05 3.13164e+04 -9.46592e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 -6.00649e+01 2.02500e-04 DD step 31909999 load imb.: force 18.8% Step Time Lambda 31910000 638200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17186e+03 1.22454e+04 2.52422e+01 6.05396e+01 -9.12874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51420e+04 -1.51179e+04 -1.26044e+05 3.12151e+04 -9.48291e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 2.58316e+01 1.97775e-04 DD step 31910499 load imb.: force 19.1% Step Time Lambda 31910500 638210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03022e+03 1.21686e+04 2.80554e+01 6.55660e+01 -9.06018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50965e+04 -1.54017e+04 -1.25807e+05 3.11653e+04 -9.46422e+04 Temperature Pressure (bar) Constr. rmsd 2.98111e+02 6.29656e+01 2.01976e-04 DD step 31910999 load imb.: force 19.1% Step Time Lambda 31911000 638220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11442e+03 1.21653e+04 3.99048e+01 5.48988e+01 -9.10821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47695e+04 -1.53409e+04 -1.25818e+05 3.13224e+04 -9.44955e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 -1.03703e+00 1.83042e-04 DD step 31911499 load imb.: force 16.9% Step Time Lambda 31911500 638230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12062e+03 1.23651e+04 3.42583e+01 8.22944e+01 -9.10282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51746e+04 -1.54084e+04 -1.26009e+05 3.12649e+04 -9.47440e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 -2.55258e+01 1.97899e-04 DD step 31911999 load imb.: force 19.8% Step Time Lambda 31912000 638240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00591e+03 1.23565e+04 3.70728e+01 5.49427e+01 -9.06708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49964e+04 -1.52889e+04 -1.25502e+05 3.15865e+04 -9.39152e+04 Temperature Pressure (bar) Constr. rmsd 3.02140e+02 -9.72843e+01 1.96733e-04 DD step 31912499 load imb.: force 17.4% Step Time Lambda 31912500 638250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04263e+03 1.23457e+04 3.41168e+01 5.87239e+01 -9.07875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49023e+04 -1.52268e+04 -1.25435e+05 3.15695e+04 -9.38660e+04 Temperature Pressure (bar) Constr. rmsd 3.01978e+02 2.80267e+01 1.89927e-04 DD step 31912999 load imb.: force 20.3% Step Time Lambda 31913000 638260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06629e+03 1.22025e+04 3.04349e+01 5.88031e+01 -9.10443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46539e+04 -1.52679e+04 -1.25608e+05 3.17914e+04 -9.38168e+04 Temperature Pressure (bar) Constr. rmsd 3.04100e+02 -3.44881e+01 1.94693e-04 DD step 31913499 load imb.: force 17.2% Step Time Lambda 31913500 638270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20927e+03 1.24678e+04 3.47977e+01 6.13543e+01 -9.11208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52305e+04 -1.53735e+04 -1.25952e+05 3.11092e+04 -9.48424e+04 Temperature Pressure (bar) Constr. rmsd 2.97574e+02 -6.91253e+01 1.96453e-04 DD step 31913999 load imb.: force 18.2% Step Time Lambda 31914000 638280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99266e+03 1.22751e+04 4.01156e+01 5.34085e+01 -9.12569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43587e+04 -1.51783e+04 -1.25433e+05 3.09141e+04 -9.45185e+04 Temperature Pressure (bar) Constr. rmsd 2.95708e+02 2.27351e+01 2.03061e-04 DD step 31914499 load imb.: force 18.5% Step Time Lambda 31914500 638290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16963e+03 1.24742e+04 5.17714e+01 5.65929e+01 -9.11035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51295e+04 -1.54693e+04 -1.25950e+05 3.14340e+04 -9.45162e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 -2.50979e+01 1.97038e-04 DD step 31914999 load imb.: force 21.7% Step Time Lambda 31915000 638300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99400e+03 1.21565e+04 4.54326e+01 6.24756e+01 -9.07848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48460e+04 -1.51412e+04 -1.25514e+05 3.14030e+04 -9.41106e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 -3.66173e+01 1.99285e-04 DD step 31915499 load imb.: force 18.9% Step Time Lambda 31915500 638310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03655e+03 1.20021e+04 4.86669e+01 6.77674e+01 -9.08041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48988e+04 -1.50874e+04 -1.25635e+05 3.11425e+04 -9.44926e+04 Temperature Pressure (bar) Constr. rmsd 2.97893e+02 3.41703e+01 1.96746e-04 DD step 31915999 load imb.: force 18.7% Step Time Lambda 31916000 638320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26322e+03 1.23495e+04 5.02065e+01 7.65438e+01 -9.09950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50353e+04 -1.53616e+04 -1.25652e+05 3.13016e+04 -9.43509e+04 Temperature Pressure (bar) Constr. rmsd 2.99415e+02 -4.00073e+00 2.00377e-04 DD step 31916499 load imb.: force 19.5% Step Time Lambda 31916500 638330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96362e+03 1.23588e+04 2.88567e+01 6.77085e+01 -9.11272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55165e+04 -1.53497e+04 -1.26574e+05 3.18808e+04 -9.46936e+04 Temperature Pressure (bar) Constr. rmsd 3.04955e+02 2.87707e+01 2.01232e-04 DD step 31916999 load imb.: force 20.1% Step Time Lambda 31917000 638340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00679e+03 1.21663e+04 2.13067e+01 5.19436e+01 -9.11274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45022e+04 -1.52716e+04 -1.25655e+05 3.11421e+04 -9.45128e+04 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 1.18486e+01 1.87673e-04 DD step 31917499 load imb.: force 19.8% Step Time Lambda 31917500 638350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05484e+03 1.25050e+04 2.90714e+01 9.06566e+01 -9.15499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54359e+04 -1.53620e+04 -1.26668e+05 3.12564e+04 -9.54118e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 -7.45350e+01 1.93447e-04 DD step 31917999 load imb.: force 23.2% Step Time Lambda 31918000 638360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30792e+03 1.21921e+04 3.49940e+01 5.00557e+01 -9.12371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51179e+04 -1.52347e+04 -1.26005e+05 3.11436e+04 -9.48610e+04 Temperature Pressure (bar) Constr. rmsd 2.97903e+02 -3.23145e+01 1.91356e-04 DD step 31918499 load imb.: force 22.2% Step Time Lambda 31918500 638370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17789e+03 1.23785e+04 3.83469e+01 8.96764e+01 -9.11679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51460e+04 -1.53947e+04 -1.26024e+05 3.12364e+04 -9.47878e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 -3.62073e+01 1.94862e-04 DD step 31918999 load imb.: force 17.5% Step Time Lambda 31919000 638380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21715e+03 1.21641e+04 2.17216e+01 6.36687e+01 -9.16390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42613e+04 -1.53683e+04 -1.25802e+05 3.13497e+04 -9.44524e+04 Temperature Pressure (bar) Constr. rmsd 2.99875e+02 -2.15105e+01 1.89506e-04 DD step 31919499 load imb.: force 20.6% Step Time Lambda 31919500 638390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09051e+03 1.21189e+04 3.66454e+01 6.55758e+01 -9.09928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52426e+04 -1.52695e+04 -1.26193e+05 3.16217e+04 -9.45715e+04 Temperature Pressure (bar) Constr. rmsd 3.02477e+02 3.55891e+01 1.93729e-04 DD step 31919999 load imb.: force 19.3% Step Time Lambda 31920000 638400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01965e+03 1.22151e+04 4.24089e+01 7.32877e+01 -9.09282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41892e+04 -1.51912e+04 -1.24958e+05 3.14502e+04 -9.35079e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 -3.34923e+01 1.89496e-04 DD step 31920499 load imb.: force 18.5% Step Time Lambda 31920500 638410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96568e+03 1.21861e+04 3.07369e+01 4.48454e+01 -9.10429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48380e+04 -1.53303e+04 -1.25984e+05 3.17611e+04 -9.42229e+04 Temperature Pressure (bar) Constr. rmsd 3.03810e+02 -5.53537e+01 2.00700e-04 DD step 31920999 load imb.: force 16.7% Step Time Lambda 31921000 638420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98676e+03 1.21537e+04 2.22333e+01 5.29851e+01 -9.08227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46543e+04 -1.51090e+04 -1.25370e+05 3.10918e+04 -9.42786e+04 Temperature Pressure (bar) Constr. rmsd 2.97408e+02 4.15485e+01 1.96332e-04 DD step 31921499 load imb.: force 18.3% Step Time Lambda 31921500 638430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15295e+03 1.21866e+04 3.28133e+01 7.87411e+01 -9.16844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43403e+04 -1.52069e+04 -1.25780e+05 3.12191e+04 -9.45613e+04 Temperature Pressure (bar) Constr. rmsd 2.98626e+02 -1.54025e+01 1.88668e-04 DD step 31921999 load imb.: force 21.1% Step Time Lambda 31922000 638440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99123e+03 1.24191e+04 4.19513e+01 6.96263e+01 -9.09153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49041e+04 -1.53601e+04 -1.25658e+05 3.10952e+04 -9.45623e+04 Temperature Pressure (bar) Constr. rmsd 2.97441e+02 -8.29318e+01 2.00770e-04 DD step 31922499 load imb.: force 21.4% Step Time Lambda 31922500 638450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06349e+03 1.22895e+04 3.30373e+01 7.29609e+01 -9.11888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46031e+04 -1.53015e+04 -1.25634e+05 3.16799e+04 -9.39545e+04 Temperature Pressure (bar) Constr. rmsd 3.03033e+02 -4.06904e+01 2.02450e-04 DD step 31922999 load imb.: force 21.1% Step Time Lambda 31923000 638460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21856e+03 1.22503e+04 3.37928e+01 8.19035e+01 -9.06385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52042e+04 -1.52561e+04 -1.25514e+05 3.15032e+04 -9.40110e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 6.83102e+01 1.94567e-04 DD step 31923499 load imb.: force 17.8% Step Time Lambda 31923500 638470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06614e+03 1.21239e+04 4.93655e+01 3.64336e+01 -9.15577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44766e+04 -1.51749e+04 -1.25933e+05 3.16867e+04 -9.42466e+04 Temperature Pressure (bar) Constr. rmsd 3.03099e+02 -9.19782e+01 1.96500e-04 DD step 31923999 load imb.: force 18.9% Step Time Lambda 31924000 638480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03814e+03 1.22371e+04 3.26626e+01 6.97104e+01 -9.11560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43537e+04 -1.51745e+04 -1.25307e+05 3.10713e+04 -9.42353e+04 Temperature Pressure (bar) Constr. rmsd 2.97212e+02 -2.92501e+01 2.04484e-04 DD step 31924499 load imb.: force 16.9% Step Time Lambda 31924500 638490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22171e+03 1.20763e+04 4.32618e+01 6.97077e+01 -9.08141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40907e+04 -1.52686e+04 -1.24762e+05 3.07810e+04 -9.39814e+04 Temperature Pressure (bar) Constr. rmsd 2.94436e+02 -1.28770e+01 1.88493e-04 DD step 31924999 load imb.: force 22.0% Step Time Lambda 31925000 638500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88868e+03 1.23332e+04 4.42461e+01 5.62286e+01 -9.11265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47935e+04 -1.52614e+04 -1.25859e+05 3.12039e+04 -9.46551e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 -3.18383e+01 1.91659e-04 DD step 31925499 load imb.: force 18.1% Step Time Lambda 31925500 638510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99344e+03 1.25229e+04 3.21843e+01 8.16409e+01 -9.11236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51863e+04 -1.53329e+04 -1.26013e+05 3.14027e+04 -9.46099e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 2.09612e+01 2.02203e-04 DD step 31925999 load imb.: force 18.2% Step Time Lambda 31926000 638520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20325e+03 1.23801e+04 2.77917e+01 6.08209e+01 -9.11998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56101e+04 -1.53354e+04 -1.26473e+05 3.15239e+04 -9.49495e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 1.35875e+01 1.96186e-04 DD step 31926499 load imb.: force 17.5% Step Time Lambda 31926500 638530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94105e+03 1.22854e+04 3.77623e+01 5.60791e+01 -9.09976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45215e+04 -1.52421e+04 -1.25441e+05 3.20030e+04 -9.34379e+04 Temperature Pressure (bar) Constr. rmsd 3.06125e+02 4.81121e+01 2.03573e-04 DD step 31926999 load imb.: force 19.6% Step Time Lambda 31927000 638540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00389e+03 1.21211e+04 4.24370e+01 6.09755e+01 -9.10842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45573e+04 -1.52418e+04 -1.25655e+05 3.10894e+04 -9.45654e+04 Temperature Pressure (bar) Constr. rmsd 2.97385e+02 -2.65048e+00 1.93770e-04 DD step 31927499 load imb.: force 19.9% Step Time Lambda 31927500 638550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06607e+03 1.21939e+04 3.22240e+01 5.10061e+01 -9.04285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47436e+04 -1.52163e+04 -1.25045e+05 3.14595e+04 -9.35856e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 2.88851e+01 1.90970e-04 DD step 31927999 load imb.: force 19.5% Step Time Lambda 31928000 638560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24777e+03 1.21561e+04 4.97001e+01 7.75395e+01 -9.14706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50367e+04 -1.52885e+04 -1.26265e+05 3.17399e+04 -9.45248e+04 Temperature Pressure (bar) Constr. rmsd 3.03607e+02 7.73106e+01 1.99739e-04 DD step 31928499 load imb.: force 20.7% Step Time Lambda 31928500 638570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06155e+03 1.22037e+04 3.92378e+01 8.65141e+01 -9.09176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45289e+04 -1.50828e+04 -1.25138e+05 3.13176e+04 -9.38207e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 -3.22706e+01 1.89777e-04 DD step 31928999 load imb.: force 20.6% Step Time Lambda 31929000 638580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16402e+03 1.23190e+04 3.81460e+01 6.16254e+01 -9.11899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49221e+04 -1.52921e+04 -1.25821e+05 3.14435e+04 -9.43779e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 -1.27679e+00 1.95286e-04 DD step 31929499 load imb.: force 20.5% Step Time Lambda 31929500 638590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98187e+03 1.24420e+04 5.56481e+01 4.47740e+01 -9.08077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47767e+04 -1.53769e+04 -1.25437e+05 3.15007e+04 -9.39364e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 -5.23099e+01 1.94704e-04 DD step 31929999 load imb.: force 19.0% Step Time Lambda 31930000 638600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99097e+03 1.20602e+04 5.09395e+01 7.91344e+01 -9.08204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40297e+04 -1.50515e+04 -1.24720e+05 3.12020e+04 -9.35183e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 -1.61733e+00 1.85316e-04 DD step 31930499 load imb.: force 22.4% Step Time Lambda 31930500 638610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02579e+03 1.23169e+04 5.73832e+01 4.05899e+01 -9.10618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49177e+04 -1.52530e+04 -1.25792e+05 3.11316e+04 -9.46602e+04 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 -8.34251e+01 1.97671e-04 DD step 31930999 load imb.: force 18.6% Step Time Lambda 31931000 638620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91865e+03 1.23386e+04 6.12578e+01 6.67814e+01 -9.09055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44764e+04 -1.51452e+04 -1.25142e+05 3.13368e+04 -9.38049e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 2.03017e+01 2.06335e-04 DD step 31931499 load imb.: force 18.1% Step Time Lambda 31931500 638630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14536e+03 1.20737e+04 5.94226e+01 4.15803e+01 -9.11082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40191e+04 -1.51231e+04 -1.24930e+05 3.17729e+04 -9.31574e+04 Temperature Pressure (bar) Constr. rmsd 3.03923e+02 -8.18010e+01 2.03694e-04 DD step 31931999 load imb.: force 18.5% Step Time Lambda 31932000 638640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14427e+03 1.21427e+04 4.60226e+01 6.12585e+01 -9.10532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50580e+04 -1.52018e+04 -1.25919e+05 3.13837e+04 -9.45351e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 -4.47920e+01 1.98186e-04 DD step 31932499 load imb.: force 21.9% Step Time Lambda 31932500 638650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88338e+03 1.22282e+04 5.22271e+01 5.97091e+01 -9.13952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50918e+04 -1.53003e+04 -1.26564e+05 3.14688e+04 -9.50949e+04 Temperature Pressure (bar) Constr. rmsd 3.01015e+02 -7.96968e+01 1.99671e-04 DD step 31932999 load imb.: force 15.8% Step Time Lambda 31933000 638660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00930e+03 1.21181e+04 3.35891e+01 6.16577e+01 -9.12306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39620e+04 -1.51810e+04 -1.25151e+05 3.14711e+04 -9.36798e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 -1.37603e+02 2.01015e-04 DD step 31933499 load imb.: force 20.4% Step Time Lambda 31933500 638670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07299e+03 1.20870e+04 2.32511e+01 6.12629e+01 -9.11104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48724e+04 -1.52986e+04 -1.26037e+05 3.15161e+04 -9.45207e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 4.64470e+01 1.94687e-04 DD step 31933999 load imb.: force 17.9% Step Time Lambda 31934000 638680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87518e+03 1.22137e+04 4.02534e+01 5.68689e+01 -9.08876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49525e+04 -1.51596e+04 -1.25814e+05 3.15413e+04 -9.42724e+04 Temperature Pressure (bar) Constr. rmsd 3.01708e+02 -2.41180e+01 2.01812e-04 DD step 31934499 load imb.: force 18.2% Step Time Lambda 31934500 638690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30883e+03 1.24273e+04 4.55657e+01 4.93591e+01 -9.11567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50433e+04 -1.54306e+04 -1.25800e+05 3.16843e+04 -9.41153e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 -1.70822e+01 2.07344e-04 DD step 31934999 load imb.: force 18.0% Step Time Lambda 31935000 638700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06444e+03 1.21539e+04 3.33119e+01 6.45068e+01 -9.12455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44801e+04 -1.52493e+04 -1.25659e+05 3.11294e+04 -9.45293e+04 Temperature Pressure (bar) Constr. rmsd 2.97768e+02 -8.09540e+01 1.94959e-04 DD step 31935499 load imb.: force 19.7% Step Time Lambda 31935500 638710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03699e+03 1.24024e+04 3.69503e+01 4.71653e+01 -9.12929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56725e+04 -1.53294e+04 -1.26771e+05 3.15813e+04 -9.51902e+04 Temperature Pressure (bar) Constr. rmsd 3.02090e+02 -3.47603e+01 1.92026e-04 DD step 31935999 load imb.: force 22.4% Step Time Lambda 31936000 638720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91180e+03 1.23734e+04 3.87178e+01 4.99930e+01 -9.06421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45616e+04 -1.52494e+04 -1.25079e+05 3.15028e+04 -9.35764e+04 Temperature Pressure (bar) Constr. rmsd 3.01339e+02 -2.18206e+01 2.03753e-04 DD step 31936499 load imb.: force 19.2% Step Time Lambda 31936500 638730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99203e+03 1.21371e+04 3.44848e+01 5.87904e+01 -9.06824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49724e+04 -1.52782e+04 -1.25711e+05 3.11290e+04 -9.45816e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 8.70838e+01 1.93977e-04 DD step 31936999 load imb.: force 16.7% Step Time Lambda 31937000 638740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05934e+03 1.23911e+04 3.91675e+01 4.87862e+01 -9.04238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50045e+04 -1.53240e+04 -1.25214e+05 3.14738e+04 -9.37402e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 5.10142e+00 1.96344e-04 DD step 31937499 load imb.: force 20.3% Step Time Lambda 31937500 638750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88015e+03 1.23106e+04 3.51066e+01 4.96317e+01 -9.10091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50920e+04 -1.52824e+04 -1.26108e+05 3.16035e+04 -9.45046e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 9.82336e+01 1.92648e-04 DD step 31937999 load imb.: force 20.5% Step Time Lambda 31938000 638760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13269e+03 1.24052e+04 4.56656e+01 8.36026e+01 -9.11739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52222e+04 -1.53558e+04 -1.26085e+05 3.09975e+04 -9.50873e+04 Temperature Pressure (bar) Constr. rmsd 2.96506e+02 -5.97566e+01 2.00073e-04 DD step 31938499 load imb.: force 16.9% Step Time Lambda 31938500 638770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16613e+03 1.22052e+04 3.34318e+01 6.52071e+01 -9.11466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48609e+04 -1.51960e+04 -1.25733e+05 3.14954e+04 -9.42381e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 6.43917e+01 2.02396e-04 DD step 31938999 load imb.: force 17.7% Step Time Lambda 31939000 638780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03949e+03 1.22627e+04 3.81901e+01 7.87797e+01 -9.14734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51149e+04 -1.53329e+04 -1.26502e+05 3.16878e+04 -9.48143e+04 Temperature Pressure (bar) Constr. rmsd 3.03109e+02 -1.78286e+01 2.04790e-04 DD step 31939499 load imb.: force 19.2% Step Time Lambda 31939500 638790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01524e+03 1.21529e+04 5.92409e+01 4.34360e+01 -9.07072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50671e+04 -1.52593e+04 -1.25763e+05 3.13649e+04 -9.43979e+04 Temperature Pressure (bar) Constr. rmsd 3.00020e+02 -8.36564e+00 2.01645e-04 DD step 31939999 load imb.: force 20.7% Step Time Lambda 31940000 638800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19406e+03 1.24959e+04 4.16011e+01 7.62881e+01 -9.12396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50202e+04 -1.53936e+04 -1.25846e+05 3.11560e+04 -9.46897e+04 Temperature Pressure (bar) Constr. rmsd 2.98022e+02 -8.53650e+01 1.93100e-04 DD step 31940499 load imb.: force 16.8% Step Time Lambda 31940500 638810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09983e+03 1.20620e+04 7.09219e+01 7.82057e+01 -9.09765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40988e+04 -1.51702e+04 -1.24934e+05 3.16827e+04 -9.32517e+04 Temperature Pressure (bar) Constr. rmsd 3.03061e+02 -1.83487e+01 1.82145e-04 DD step 31940999 load imb.: force 20.7% Step Time Lambda 31941000 638820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96660e+03 1.20995e+04 3.98974e+01 8.19294e+01 -9.12276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45130e+04 -1.50808e+04 -1.25634e+05 3.08157e+04 -9.48178e+04 Temperature Pressure (bar) Constr. rmsd 2.94768e+02 -1.93731e+01 1.88121e-04 DD step 31941499 load imb.: force 19.7% Step Time Lambda 31941500 638830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02820e+03 1.22323e+04 3.97092e+01 5.78754e+01 -9.09131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45905e+04 -1.52169e+04 -1.25362e+05 3.12250e+04 -9.41374e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 5.34209e+01 1.98352e-04 DD step 31941999 load imb.: force 21.8% Step Time Lambda 31942000 638840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16238e+03 1.21372e+04 3.62119e+01 5.33763e+01 -9.17093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40344e+04 -1.52201e+04 -1.25575e+05 3.15946e+04 -9.39801e+04 Temperature Pressure (bar) Constr. rmsd 3.02217e+02 -4.37977e+01 1.90100e-04 DD step 31942499 load imb.: force 17.1% Step Time Lambda 31942500 638850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23731e+03 1.23212e+04 5.69769e+01 6.94021e+01 -9.07721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50496e+04 -1.54339e+04 -1.25571e+05 3.11242e+04 -9.44464e+04 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 -2.69725e+00 2.00059e-04 DD step 31942999 load imb.: force 19.9% Step Time Lambda 31943000 638860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02780e+03 1.21442e+04 2.74732e+01 6.00869e+01 -9.11849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48741e+04 -1.52271e+04 -1.26027e+05 3.17432e+04 -9.42834e+04 Temperature Pressure (bar) Constr. rmsd 3.03639e+02 5.32656e+00 2.01646e-04 DD step 31943499 load imb.: force 19.7% Step Time Lambda 31943500 638870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19513e+03 1.21571e+04 4.15718e+01 4.49733e+01 -9.13974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46815e+04 -1.52323e+04 -1.25873e+05 3.09849e+04 -9.48877e+04 Temperature Pressure (bar) Constr. rmsd 2.96386e+02 -1.06886e+02 1.87588e-04 DD step 31943999 load imb.: force 19.6% Step Time Lambda 31944000 638880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15332e+03 1.21848e+04 4.89589e+01 6.22936e+01 -9.12913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45291e+04 -1.51691e+04 -1.25540e+05 3.13930e+04 -9.41471e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 1.96653e+01 2.07673e-04 DD step 31944499 load imb.: force 18.0% Step Time Lambda 31944500 638890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20435e+03 1.21529e+04 3.42600e+01 7.26203e+01 -9.08830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43942e+04 -1.52538e+04 -1.25067e+05 3.05157e+04 -9.45512e+04 Temperature Pressure (bar) Constr. rmsd 2.91898e+02 -2.96657e+01 1.88201e-04 DD step 31944999 load imb.: force 18.9% Step Time Lambda 31945000 638900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19769e+03 1.22621e+04 5.86696e+01 7.54003e+01 -9.09366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55405e+04 -1.53927e+04 -1.26276e+05 3.15952e+04 -9.46807e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 3.57036e+01 1.85152e-04 DD step 31945499 load imb.: force 19.2% Step Time Lambda 31945500 638910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86231e+03 1.21107e+04 4.73248e+01 6.12363e+01 -9.11045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50689e+04 -1.51892e+04 -1.26281e+05 3.20960e+04 -9.41849e+04 Temperature Pressure (bar) Constr. rmsd 3.07014e+02 1.68714e+01 1.86410e-04 DD step 31945999 load imb.: force 17.8% Step Time Lambda 31946000 638920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01912e+03 1.21267e+04 3.80303e+01 5.72511e+01 -9.08237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53203e+04 -1.53151e+04 -1.26218e+05 3.13493e+04 -9.48688e+04 Temperature Pressure (bar) Constr. rmsd 2.99871e+02 6.19157e+01 1.94751e-04 DD step 31946499 load imb.: force 21.1% Step Time Lambda 31946500 638930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93873e+03 1.22314e+04 2.79909e+01 5.24849e+01 -9.13233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49844e+04 -1.52151e+04 -1.26272e+05 3.10174e+04 -9.52549e+04 Temperature Pressure (bar) Constr. rmsd 2.96696e+02 2.73183e+01 1.97967e-04 DD step 31946999 load imb.: force 17.7% Step Time Lambda 31947000 638940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09019e+03 1.22408e+04 2.31309e+01 7.06033e+01 -9.12335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47467e+04 -1.53106e+04 -1.25866e+05 3.12331e+04 -9.46329e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 -9.63078e+00 1.98377e-04 DD step 31947499 load imb.: force 17.5% Step Time Lambda 31947500 638950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95244e+03 1.24501e+04 4.32156e+01 5.86826e+01 -9.15351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47046e+04 -1.53112e+04 -1.26046e+05 3.15918e+04 -9.44547e+04 Temperature Pressure (bar) Constr. rmsd 3.02191e+02 3.43927e+01 1.94680e-04 DD step 31947999 load imb.: force 19.9% Step Time Lambda 31948000 638960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98721e+03 1.23619e+04 3.44650e+01 4.67029e+01 -9.09399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50473e+04 -1.53225e+04 -1.25879e+05 3.13990e+04 -9.44804e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 -1.00683e+01 1.90207e-04 DD step 31948499 load imb.: force 18.6% Step Time Lambda 31948500 638970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98393e+03 1.21769e+04 2.82744e+01 4.94973e+01 -9.04666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51762e+04 -1.51610e+04 -1.25565e+05 3.13118e+04 -9.42534e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 1.43419e+02 2.00758e-04 DD step 31948999 load imb.: force 25.6% Step Time Lambda 31949000 638980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19874e+03 1.24494e+04 2.43525e+01 4.04565e+01 -9.08109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51436e+04 -1.53840e+04 -1.25626e+05 3.14271e+04 -9.41984e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 5.54517e+01 1.88109e-04 DD step 31949499 load imb.: force 18.0% Step Time Lambda 31949500 638990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94956e+03 1.22082e+04 4.75596e+01 5.67903e+01 -9.12246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42054e+04 -1.52050e+04 -1.25373e+05 3.19631e+04 -9.34098e+04 Temperature Pressure (bar) Constr. rmsd 3.05743e+02 -1.17469e+02 1.97552e-04 DD step 31949999 load imb.: force 19.7% Step Time Lambda 31950000 639000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98478e+03 1.23301e+04 3.71734e+01 4.90364e+01 -9.04610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56241e+04 -1.54073e+04 -1.26091e+05 3.14603e+04 -9.46309e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 3.85715e+01 2.08034e-04 DD step 31950499 load imb.: force 19.5% Step Time Lambda 31950500 639010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31591e+03 1.24619e+04 5.46973e+01 5.47705e+01 -9.15861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52487e+04 -1.53503e+04 -1.26298e+05 3.15066e+04 -9.47911e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 6.59517e+01 2.08356e-04 DD step 31950999 load imb.: force 18.2% Step Time Lambda 31951000 639020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00366e+03 1.22898e+04 5.63958e+01 4.94297e+01 -9.08746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51232e+04 -1.51890e+04 -1.25788e+05 3.13613e+04 -9.44262e+04 Temperature Pressure (bar) Constr. rmsd 2.99986e+02 1.98897e+01 1.94448e-04 DD step 31951499 load imb.: force 18.5% Step Time Lambda 31951500 639030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02001e+03 1.22920e+04 3.30315e+01 8.13739e+01 -9.10348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48308e+04 -1.52490e+04 -1.25688e+05 3.12801e+04 -9.44081e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 7.77364e+01 2.00471e-04 DD step 31951999 load imb.: force 20.6% Step Time Lambda 31952000 639040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01517e+03 1.22143e+04 2.31747e+01 7.13691e+01 -9.13470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51012e+04 -1.54118e+04 -1.26536e+05 3.16308e+04 -9.49052e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 4.62381e+00 1.98233e-04 DD step 31952499 load imb.: force 18.9% Step Time Lambda 31952500 639050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05030e+03 1.23556e+04 1.89042e+01 5.72387e+01 -9.08854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52869e+04 -1.54220e+04 -1.26112e+05 3.10465e+04 -9.50658e+04 Temperature Pressure (bar) Constr. rmsd 2.96975e+02 4.25194e+01 2.00299e-04 DD step 31952999 load imb.: force 20.2% Step Time Lambda 31953000 639060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19551e+03 1.21525e+04 5.46552e+01 4.81018e+01 -9.16091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47624e+04 -1.54264e+04 -1.26347e+05 3.07218e+04 -9.56253e+04 Temperature Pressure (bar) Constr. rmsd 2.93869e+02 -5.72020e+01 1.86018e-04 DD step 31953499 load imb.: force 18.3% Step Time Lambda 31953500 639070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21487e+03 1.22852e+04 5.01368e+01 5.73743e+01 -9.08960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53334e+04 -1.54283e+04 -1.26050e+05 3.15103e+04 -9.45398e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 -2.46737e+01 1.87102e-04 DD step 31953999 load imb.: force 16.6% Step Time Lambda 31954000 639080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91638e+03 1.23828e+04 4.56453e+01 5.46547e+01 -9.12163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49965e+04 -1.53323e+04 -1.26146e+05 3.17262e+04 -9.44194e+04 Temperature Pressure (bar) Constr. rmsd 3.03477e+02 -4.96485e+01 2.02136e-04 DD step 31954499 load imb.: force 20.4% Step Time Lambda 31954500 639090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14326e+03 1.24796e+04 2.99539e+01 7.14046e+01 -9.11517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52614e+04 -1.53288e+04 -1.26018e+05 3.10495e+04 -9.49681e+04 Temperature Pressure (bar) Constr. rmsd 2.97004e+02 3.08555e+01 1.85974e-04 DD step 31954999 load imb.: force 19.4% Step Time Lambda 31955000 639100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05272e+03 1.24354e+04 3.81718e+01 5.03803e+01 -9.08561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51115e+04 -1.53173e+04 -1.25708e+05 3.11931e+04 -9.45151e+04 Temperature Pressure (bar) Constr. rmsd 2.98377e+02 -3.92169e+01 1.94307e-04 DD step 31955499 load imb.: force 20.6% Step Time Lambda 31955500 639110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04291e+03 1.21661e+04 3.55178e+01 7.98348e+01 -9.13596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43159e+04 -1.51673e+04 -1.25519e+05 3.19101e+04 -9.36084e+04 Temperature Pressure (bar) Constr. rmsd 3.05236e+02 1.99677e+01 2.05989e-04 DD step 31955999 load imb.: force 19.7% Step Time Lambda 31956000 639120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94389e+03 1.22973e+04 3.15007e+01 6.73937e+01 -9.09375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52142e+04 -1.53884e+04 -1.26200e+05 3.14873e+04 -9.47127e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 6.63561e+00 1.99176e-04 DD step 31956499 load imb.: force 17.4% Step Time Lambda 31956500 639130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06786e+03 1.23024e+04 2.87294e+01 5.75052e+01 -9.06465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45088e+04 -1.52620e+04 -1.24961e+05 3.13492e+04 -9.36117e+04 Temperature Pressure (bar) Constr. rmsd 2.99870e+02 2.01940e+01 1.92609e-04 DD step 31956999 load imb.: force 22.3% Step Time Lambda 31957000 639140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05274e+03 1.21522e+04 3.82169e+01 5.35457e+01 -9.08246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46212e+04 -1.52558e+04 -1.25405e+05 3.14415e+04 -9.39634e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 9.02494e+01 2.00333e-04 DD step 31957499 load imb.: force 20.6% Step Time Lambda 31957500 639150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02967e+03 1.24656e+04 3.27433e+01 6.26998e+01 -9.09621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56790e+04 -1.54106e+04 -1.26461e+05 3.13820e+04 -9.50790e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 -3.60556e+01 1.96313e-04 DD step 31957999 load imb.: force 21.6% Step Time Lambda 31958000 639160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12954e+03 1.23393e+04 4.18670e+01 5.90696e+01 -9.08280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48893e+04 -1.54801e+04 -1.25628e+05 3.18543e+04 -9.37732e+04 Temperature Pressure (bar) Constr. rmsd 3.04702e+02 -3.46996e+01 1.98142e-04 DD step 31958499 load imb.: force 18.6% Step Time Lambda 31958500 639170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28366e+03 1.21449e+04 4.00038e+01 5.60385e+01 -9.09858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47532e+04 -1.53008e+04 -1.25515e+05 3.12728e+04 -9.42424e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 4.64067e-01 2.04266e-04 DD step 31958999 load imb.: force 23.0% Step Time Lambda 31959000 639180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18456e+03 1.20477e+04 2.71421e+01 5.81485e+01 -9.10978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48943e+04 -1.52585e+04 -1.25933e+05 3.16791e+04 -9.42538e+04 Temperature Pressure (bar) Constr. rmsd 3.03026e+02 -7.11065e+01 1.95682e-04 DD step 31959499 load imb.: force 22.8% Step Time Lambda 31959500 639190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99033e+03 1.19977e+04 4.17468e+01 3.36019e+01 -9.12629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46662e+04 -1.51575e+04 -1.26023e+05 3.13721e+04 -9.46511e+04 Temperature Pressure (bar) Constr. rmsd 3.00089e+02 5.48262e+01 1.99878e-04 DD step 31959999 load imb.: force 18.5% Step Time Lambda 31960000 639200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08294e+03 1.20727e+04 7.42352e+01 5.95633e+01 -9.05168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46817e+04 -1.52729e+04 -1.25182e+05 3.15961e+04 -9.35859e+04 Temperature Pressure (bar) Constr. rmsd 3.02232e+02 5.88192e+01 1.95891e-04 DD step 31960499 load imb.: force 18.4% Step Time Lambda 31960500 639210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89888e+03 1.22210e+04 3.58311e+01 4.85522e+01 -9.07540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46482e+04 -1.54180e+04 -1.25616e+05 3.15824e+04 -9.40337e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 -7.03189e+01 1.98223e-04 DD step 31960999 load imb.: force 20.4% Step Time Lambda 31961000 639220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00362e+03 1.22464e+04 2.53054e+01 5.34781e+01 -9.14458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48687e+04 -1.53219e+04 -1.26308e+05 3.12328e+04 -9.50747e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 -1.20718e+01 1.93414e-04 DD step 31961499 load imb.: force 18.8% Step Time Lambda 31961500 639230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04282e+03 1.22021e+04 4.28715e+01 5.77849e+01 -9.09406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44176e+04 -1.52734e+04 -1.25286e+05 3.13160e+04 -9.39699e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 1.97387e+01 2.03700e-04 DD step 31961999 load imb.: force 18.4% Step Time Lambda 31962000 639240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08860e+03 1.22233e+04 3.34809e+01 5.31913e+01 -9.06303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52376e+04 -1.51617e+04 -1.25631e+05 3.11558e+04 -9.44752e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 -3.36106e+01 2.01477e-04 DD step 31962499 load imb.: force 18.0% Step Time Lambda 31962500 639250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88630e+03 1.22459e+04 5.67123e+01 5.86928e+01 -9.11639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50053e+04 -1.52428e+04 -1.26164e+05 3.14918e+04 -9.46725e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 -3.25406e+01 1.94267e-04 DD step 31962999 load imb.: force 18.0% Step Time Lambda 31963000 639260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00922e+03 1.22311e+04 2.91721e+01 6.38435e+01 -9.08454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51354e+04 -1.53487e+04 -1.25996e+05 3.14446e+04 -9.45515e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 -1.74908e+01 1.98146e-04 DD step 31963499 load imb.: force 17.9% Step Time Lambda 31963500 639270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02521e+03 1.23873e+04 3.40748e+01 5.02594e+01 -9.13316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48387e+04 -1.52950e+04 -1.25968e+05 3.16535e+04 -9.43150e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 1.43174e+02 1.99802e-04 DD step 31963999 load imb.: force 20.5% Step Time Lambda 31964000 639280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15771e+03 1.24701e+04 4.48395e+01 6.06956e+01 -9.07985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55222e+04 -1.54365e+04 -1.26024e+05 3.15218e+04 -9.45021e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 9.10645e+01 2.13182e-04 DD step 31964499 load imb.: force 24.5% Step Time Lambda 31964500 639290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02311e+03 1.19407e+04 2.98982e+01 6.02845e+01 -9.09383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36494e+04 -1.51421e+04 -1.24676e+05 3.11754e+04 -9.35003e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 5.52661e-02 2.04809e-04 DD step 31964999 load imb.: force 19.0% Step Time Lambda 31965000 639300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14833e+03 1.23929e+04 2.60406e+01 7.58286e+01 -9.15886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51614e+04 -1.54330e+04 -1.26540e+05 3.14312e+04 -9.51088e+04 Temperature Pressure (bar) Constr. rmsd 3.00655e+02 -9.53154e+01 1.94896e-04 DD step 31965499 load imb.: force 19.0% Step Time Lambda 31965500 639310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02198e+03 1.25267e+04 3.40717e+01 7.21922e+01 -9.10515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51412e+04 -1.54113e+04 -1.25949e+05 3.12526e+04 -9.46965e+04 Temperature Pressure (bar) Constr. rmsd 2.98946e+02 -4.30021e+01 1.97627e-04 DD step 31965999 load imb.: force 20.4% Step Time Lambda 31966000 639320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06591e+03 1.22592e+04 4.16406e+01 7.05298e+01 -9.11937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48087e+04 -1.52325e+04 -1.25798e+05 3.12421e+04 -9.45555e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 -6.41321e+01 1.94697e-04 DD step 31966499 load imb.: force 17.5% Step Time Lambda 31966500 639330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12301e+03 1.23276e+04 3.61571e+01 6.42375e+01 -9.09447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48470e+04 -1.52812e+04 -1.25522e+05 3.14666e+04 -9.40554e+04 Temperature Pressure (bar) Constr. rmsd 3.00993e+02 -4.45166e+01 1.94216e-04 DD step 31966999 load imb.: force 17.3% Step Time Lambda 31967000 639340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99951e+03 1.23445e+04 4.74537e+01 9.61693e+01 -9.05276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48546e+04 -1.53602e+04 -1.25255e+05 3.19305e+04 -9.33243e+04 Temperature Pressure (bar) Constr. rmsd 3.05431e+02 1.38648e+01 2.02965e-04 DD step 31967499 load imb.: force 19.8% Step Time Lambda 31967500 639350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13173e+03 1.22229e+04 2.38466e+01 4.63162e+01 -9.06257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54955e+04 -1.53025e+04 -1.25999e+05 3.16348e+04 -9.43641e+04 Temperature Pressure (bar) Constr. rmsd 3.02602e+02 -2.40846e+01 1.95520e-04 DD step 31967999 load imb.: force 19.9% Step Time Lambda 31968000 639360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19845e+03 1.24462e+04 3.91440e+01 5.73542e+01 -9.08774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53582e+04 -1.54587e+04 -1.25953e+05 3.13999e+04 -9.45533e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 9.70050e+00 1.89482e-04 DD step 31968499 load imb.: force 18.7% Step Time Lambda 31968500 639370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80983e+03 1.20563e+04 2.33067e+01 7.97441e+01 -9.09089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45543e+04 -1.51311e+04 -1.25625e+05 3.12079e+04 -9.44173e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 2.13489e+01 2.07101e-04 DD step 31968999 load imb.: force 18.5% Step Time Lambda 31969000 639380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09009e+03 1.22248e+04 3.76394e+01 6.84613e+01 -9.10412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46608e+04 -1.52725e+04 -1.25554e+05 3.12258e+04 -9.43278e+04 Temperature Pressure (bar) Constr. rmsd 2.98690e+02 2.05132e+01 1.89624e-04 DD step 31969499 load imb.: force 19.6% Step Time Lambda 31969500 639390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93318e+03 1.24021e+04 2.89096e+01 6.47791e+01 -9.08281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56956e+04 -1.53608e+04 -1.26456e+05 3.19358e+04 -9.45197e+04 Temperature Pressure (bar) Constr. rmsd 3.05482e+02 -1.02180e+01 2.04495e-04 DD step 31969999 load imb.: force 16.9% Step Time Lambda 31970000 639400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97682e+03 1.21742e+04 3.86194e+01 7.71994e+01 -9.11544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42836e+04 -1.51970e+04 -1.25368e+05 3.11885e+04 -9.41795e+04 Temperature Pressure (bar) Constr. rmsd 2.98333e+02 6.32051e+01 1.92201e-04 DD step 31970499 load imb.: force 21.3% Step Time Lambda 31970500 639410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15186e+03 1.22893e+04 4.77859e+01 7.07356e+01 -9.08434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57404e+04 -1.55127e+04 -1.26537e+05 3.11534e+04 -9.53835e+04 Temperature Pressure (bar) Constr. rmsd 2.97997e+02 7.10682e+01 1.98684e-04 DD step 31970999 load imb.: force 21.3% Step Time Lambda 31971000 639420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08393e+03 1.19899e+04 3.38969e+01 6.00699e+01 -9.09670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46291e+04 -1.52004e+04 -1.25629e+05 3.08065e+04 -9.48223e+04 Temperature Pressure (bar) Constr. rmsd 2.94679e+02 -7.18267e+01 1.90203e-04 DD step 31971499 load imb.: force 15.9% Step Time Lambda 31971500 639430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97413e+03 1.22716e+04 2.07349e+01 4.52447e+01 -9.07661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51026e+04 -1.53538e+04 -1.25911e+05 3.09198e+04 -9.49910e+04 Temperature Pressure (bar) Constr. rmsd 2.95763e+02 7.40051e+01 1.91556e-04 DD step 31971999 load imb.: force 19.1% Step Time Lambda 31972000 639440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09030e+03 1.21464e+04 3.51041e+01 4.83232e+01 -9.06314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48488e+04 -1.53209e+04 -1.25481e+05 3.21867e+04 -9.32943e+04 Temperature Pressure (bar) Constr. rmsd 3.07882e+02 2.59862e+01 1.94652e-04 DD step 31972499 load imb.: force 16.6% Step Time Lambda 31972500 639450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85126e+03 1.21648e+04 3.47738e+01 7.02621e+01 -9.04713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46524e+04 -1.51548e+04 -1.25157e+05 3.19694e+04 -9.31880e+04 Temperature Pressure (bar) Constr. rmsd 3.05803e+02 6.42143e+01 1.99101e-04 DD step 31972999 load imb.: force 20.0% Step Time Lambda 31973000 639460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96131e+03 1.22332e+04 2.70274e+01 9.32159e+01 -9.11485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42324e+04 -1.53742e+04 -1.25440e+05 3.16237e+04 -9.38166e+04 Temperature Pressure (bar) Constr. rmsd 3.02496e+02 -2.04452e+01 1.96018e-04 DD step 31973499 load imb.: force 17.1% Step Time Lambda 31973500 639470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11249e+03 1.22602e+04 2.94437e+01 5.77146e+01 -9.09092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48813e+04 -1.53270e+04 -1.25658e+05 3.12838e+04 -9.43738e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 1.03214e+02 2.01454e-04 DD step 31973999 load imb.: force 20.0% Step Time Lambda 31974000 639480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15752e+03 1.21441e+04 5.15370e+01 6.74316e+01 -9.13278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51579e+04 -1.52512e+04 -1.26316e+05 3.16560e+04 -9.46605e+04 Temperature Pressure (bar) Constr. rmsd 3.02805e+02 -2.75697e+01 2.07600e-04 DD step 31974499 load imb.: force 20.2% Step Time Lambda 31974500 639490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06614e+03 1.23863e+04 3.91845e+01 7.23690e+01 -9.13075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46694e+04 -1.51811e+04 -1.25594e+05 3.14710e+04 -9.41229e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 2.00415e+01 2.00838e-04 DD step 31974999 load imb.: force 23.1% Step Time Lambda 31975000 639500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03301e+03 1.21388e+04 4.84966e+01 6.05626e+01 -9.12414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37597e+04 -1.50888e+04 -1.24809e+05 3.13510e+04 -9.34580e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -2.57890e+01 1.91494e-04 DD step 31975499 load imb.: force 17.2% Step Time Lambda 31975500 639510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80914e+03 1.23034e+04 2.95308e+01 6.73284e+01 -9.06528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56888e+04 -1.52904e+04 -1.26423e+05 3.16282e+04 -9.47944e+04 Temperature Pressure (bar) Constr. rmsd 3.02539e+02 9.14691e+01 2.07886e-04 DD step 31975999 load imb.: force 19.0% Step Time Lambda 31976000 639520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95174e+03 1.20847e+04 4.08843e+01 6.27280e+01 -9.12653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44849e+04 -1.51873e+04 -1.25797e+05 3.13038e+04 -9.44936e+04 Temperature Pressure (bar) Constr. rmsd 2.99436e+02 -1.97066e+01 2.01940e-04 DD step 31976499 load imb.: force 20.1% Step Time Lambda 31976500 639530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18487e+03 1.23744e+04 3.48363e+01 4.15810e+01 -9.09415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57264e+04 -1.54739e+04 -1.26506e+05 3.10611e+04 -9.54450e+04 Temperature Pressure (bar) Constr. rmsd 2.97115e+02 -5.92770e+01 2.07391e-04 DD step 31976999 load imb.: force 17.3% Step Time Lambda 31977000 639540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06466e+03 1.23881e+04 2.77594e+01 4.62022e+01 -9.11034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58698e+04 -1.55446e+04 -1.26991e+05 3.14748e+04 -9.55163e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 -4.94332e+01 1.91555e-04 DD step 31977499 load imb.: force 21.1% Step Time Lambda 31977500 639550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06336e+03 1.21482e+04 3.77069e+01 5.23293e+01 -9.11530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51610e+04 -1.53487e+04 -1.26361e+05 3.12227e+04 -9.51384e+04 Temperature Pressure (bar) Constr. rmsd 2.98660e+02 1.33272e+02 1.93569e-04 DD step 31977999 load imb.: force 18.4% Step Time Lambda 31978000 639560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08168e+03 1.22363e+04 1.87717e+01 7.02980e+01 -9.11571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54713e+04 -1.54279e+04 -1.26649e+05 3.18241e+04 -9.48252e+04 Temperature Pressure (bar) Constr. rmsd 3.04413e+02 -3.30941e+01 1.98071e-04 DD step 31978499 load imb.: force 22.8% Step Time Lambda 31978500 639570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00426e+03 1.23034e+04 2.97629e+01 6.38645e+01 -9.03897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52221e+04 -1.52596e+04 -1.25470e+05 3.12001e+04 -9.42700e+04 Temperature Pressure (bar) Constr. rmsd 2.98444e+02 -5.84161e+01 1.89266e-04 DD step 31978999 load imb.: force 18.0% Step Time Lambda 31979000 639580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10554e+03 1.22285e+04 4.70746e+01 7.36534e+01 -9.11268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50214e+04 -1.53412e+04 -1.26035e+05 3.12549e+04 -9.47798e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 -2.54774e+01 1.90114e-04 DD step 31979499 load imb.: force 20.5% Step Time Lambda 31979500 639590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02069e+03 1.24912e+04 4.14708e+01 6.47758e+01 -9.07558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47611e+04 -1.53361e+04 -1.25235e+05 3.18980e+04 -9.33368e+04 Temperature Pressure (bar) Constr. rmsd 3.05120e+02 -8.14268e+01 2.01294e-04 DD step 31979999 load imb.: force 16.0% Step Time Lambda 31980000 639600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05141e+03 1.21682e+04 4.47937e+01 9.15607e+01 -9.06552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47108e+04 -1.51748e+04 -1.25185e+05 3.12880e+04 -9.38968e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 9.70336e+01 1.95896e-04 DD step 31980499 load imb.: force 18.8% Step Time Lambda 31980500 639610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05014e+03 1.21718e+04 2.68773e+01 6.84090e+01 -9.07254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47404e+04 -1.53133e+04 -1.25462e+05 3.17519e+04 -9.37099e+04 Temperature Pressure (bar) Constr. rmsd 3.03722e+02 4.46251e+01 1.93643e-04 DD step 31980999 load imb.: force 18.8% Step Time Lambda 31981000 639620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09900e+03 1.23270e+04 3.89943e+01 6.62129e+01 -9.09954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44967e+04 -1.54696e+04 -1.25431e+05 3.15840e+04 -9.38465e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 -1.75523e+01 2.07824e-04 DD step 31981499 load imb.: force 20.4% Step Time Lambda 31981500 639630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88872e+03 1.21555e+04 3.15149e+01 6.60478e+01 -9.09130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43696e+04 -1.51216e+04 -1.25262e+05 3.10904e+04 -9.41720e+04 Temperature Pressure (bar) Constr. rmsd 2.97395e+02 -1.34199e+01 2.01820e-04 DD step 31981999 load imb.: force 22.7% Step Time Lambda 31982000 639640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10234e+03 1.21978e+04 2.63785e+01 6.66236e+01 -9.07322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45028e+04 -1.52609e+04 -1.25103e+05 3.14124e+04 -9.36905e+04 Temperature Pressure (bar) Constr. rmsd 3.00475e+02 -3.90632e+01 1.94393e-04 DD step 31982499 load imb.: force 19.5% Step Time Lambda 31982500 639650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86353e+03 1.20262e+04 3.90823e+01 6.70165e+01 -9.08879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49307e+04 -1.51420e+04 -1.25965e+05 3.09936e+04 -9.49712e+04 Temperature Pressure (bar) Constr. rmsd 2.96469e+02 4.50087e+01 1.90519e-04 DD step 31982999 load imb.: force 20.8% Step Time Lambda 31983000 639660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86142e+03 1.21872e+04 3.08104e+01 7.97603e+01 -9.15360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49028e+04 -1.51432e+04 -1.26423e+05 3.16519e+04 -9.47708e+04 Temperature Pressure (bar) Constr. rmsd 3.02766e+02 9.99935e+00 1.93519e-04 DD step 31983499 load imb.: force 20.9% Step Time Lambda 31983500 639670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07258e+03 1.22358e+04 3.35283e+01 5.20983e+01 -9.07986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50426e+04 -1.52567e+04 -1.25704e+05 3.12647e+04 -9.44392e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 -3.57833e+01 1.86187e-04 DD step 31983999 load imb.: force 20.6% Step Time Lambda 31984000 639680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04522e+03 1.22161e+04 5.10547e+01 6.67331e+01 -9.08239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49538e+04 -1.53570e+04 -1.25756e+05 3.15851e+04 -9.41706e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 9.08385e+01 1.98974e-04 DD step 31984499 load imb.: force 19.0% Step Time Lambda 31984500 639690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23473e+03 1.21368e+04 1.52814e+01 5.61623e+01 -9.07290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53620e+04 -1.54458e+04 -1.26094e+05 3.13214e+04 -9.47724e+04 Temperature Pressure (bar) Constr. rmsd 2.99604e+02 6.13051e+01 1.94289e-04 DD step 31984999 load imb.: force 17.4% Step Time Lambda 31985000 639700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06732e+03 1.21658e+04 2.81769e+01 8.82876e+01 -9.10942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39709e+04 -1.51751e+04 -1.24891e+05 3.15511e+04 -9.33395e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 1.79633e+01 1.89880e-04 DD step 31985499 load imb.: force 16.1% Step Time Lambda 31985500 639710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90277e+03 1.22637e+04 3.77531e+01 6.50456e+01 -9.08919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51421e+04 -1.52481e+04 -1.26013e+05 3.13538e+04 -9.46590e+04 Temperature Pressure (bar) Constr. rmsd 2.99914e+02 -6.12071e+01 2.06922e-04 DD step 31985999 load imb.: force 20.0% Step Time Lambda 31986000 639720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88273e+03 1.20913e+04 5.46489e+01 8.39636e+01 -9.09991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46329e+04 -1.50673e+04 -1.25587e+05 3.13243e+04 -9.42624e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 1.01773e+02 1.95372e-04 DD step 31986499 load imb.: force 19.2% Step Time Lambda 31986500 639730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02583e+03 1.21508e+04 2.77565e+01 5.40205e+01 -9.06677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49663e+04 -1.52185e+04 -1.25594e+05 3.14817e+04 -9.41123e+04 Temperature Pressure (bar) Constr. rmsd 3.01138e+02 9.15604e+01 1.91735e-04 DD step 31986999 load imb.: force 18.8% Step Time Lambda 31987000 639740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07110e+03 1.23255e+04 2.66808e+01 4.80268e+01 -9.09139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49170e+04 -1.54125e+04 -1.25772e+05 3.15373e+04 -9.42348e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 -5.51253e+01 2.12978e-04 DD step 31987499 load imb.: force 18.2% Step Time Lambda 31987500 639750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95837e+03 1.24434e+04 4.59169e+01 6.62870e+01 -9.14415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48859e+04 -1.53570e+04 -1.26170e+05 3.15058e+04 -9.46646e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 -9.49868e+01 1.90327e-04 DD step 31987999 load imb.: force 20.2% Step Time Lambda 31988000 639760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16525e+03 1.25072e+04 3.79137e+01 5.38258e+01 -9.12627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50387e+04 -1.53083e+04 -1.25846e+05 3.09546e+04 -9.48909e+04 Temperature Pressure (bar) Constr. rmsd 2.96096e+02 1.11033e+00 1.93286e-04 DD step 31988499 load imb.: force 21.0% Step Time Lambda 31988500 639770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09898e+03 1.23606e+04 3.56279e+01 5.60591e+01 -9.08235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47571e+04 -1.53376e+04 -1.25367e+05 3.11646e+04 -9.42023e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 -2.89698e+01 1.90508e-04 DD step 31988999 load imb.: force 19.5% Step Time Lambda 31989000 639780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22212e+03 1.20356e+04 2.06619e+01 6.20598e+01 -9.11714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47031e+04 -1.52615e+04 -1.25796e+05 3.11591e+04 -9.46364e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 2.54585e+01 1.90781e-04 DD step 31989499 load imb.: force 18.4% Step Time Lambda 31989500 639790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04129e+03 1.23601e+04 3.29300e+01 6.38831e+01 -9.09721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51000e+04 -1.52149e+04 -1.25789e+05 3.11454e+04 -9.46434e+04 Temperature Pressure (bar) Constr. rmsd 2.97921e+02 -3.67414e+01 2.06395e-04 DD step 31989999 load imb.: force 17.0% Step Time Lambda 31990000 639800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07624e+03 1.22907e+04 4.16623e+01 6.05908e+01 -9.09175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51144e+04 -1.53459e+04 -1.25909e+05 3.14525e+04 -9.44561e+04 Temperature Pressure (bar) Constr. rmsd 3.00859e+02 -6.10736e+01 1.92209e-04 DD step 31990499 load imb.: force 25.4% Step Time Lambda 31990500 639810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05339e+03 1.22437e+04 3.08772e+01 6.42698e+01 -9.11399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49203e+04 -1.51948e+04 -1.25863e+05 3.13143e+04 -9.45484e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 1.94937e+01 1.91519e-04 DD step 31990999 load imb.: force 20.4% Step Time Lambda 31991000 639820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23081e+03 1.20440e+04 3.55650e+01 3.76094e+01 -9.12546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49710e+04 -1.53334e+04 -1.26211e+05 3.12218e+04 -9.49892e+04 Temperature Pressure (bar) Constr. rmsd 2.98652e+02 6.39054e+01 1.90529e-04 DD step 31991499 load imb.: force 18.9% Step Time Lambda 31991500 639830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09373e+03 1.21370e+04 3.14966e+01 6.25784e+01 -9.15491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41703e+04 -1.52115e+04 -1.25606e+05 3.12123e+04 -9.43938e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 4.71627e+00 1.94716e-04 DD step 31991999 load imb.: force 17.6% Step Time Lambda 31992000 639840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93524e+03 1.21704e+04 2.17459e+01 5.78521e+01 -9.08555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45441e+04 -1.52796e+04 -1.25494e+05 3.13940e+04 -9.41000e+04 Temperature Pressure (bar) Constr. rmsd 3.00299e+02 -1.06924e+02 1.91568e-04 DD step 31992499 load imb.: force 18.2% Step Time Lambda 31992500 639850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92462e+03 1.23017e+04 3.09878e+01 4.15677e+01 -9.11550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45088e+04 -1.52457e+04 -1.25611e+05 3.12761e+04 -9.43346e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 -7.51854e+01 1.94211e-04 DD step 31992999 load imb.: force 20.4% Step Time Lambda 31993000 639860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96026e+03 1.22963e+04 6.17203e+01 4.47118e+01 -9.09828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51195e+04 -1.53355e+04 -1.26075e+05 3.12338e+04 -9.48410e+04 Temperature Pressure (bar) Constr. rmsd 2.98766e+02 3.05814e+01 1.98553e-04 DD step 31993499 load imb.: force 20.8% Step Time Lambda 31993500 639870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03869e+03 1.23621e+04 2.29516e+01 7.69773e+01 -9.16775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49176e+04 -1.52407e+04 -1.26335e+05 3.11244e+04 -9.52107e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 -1.89161e+01 1.85992e-04 DD step 31993999 load imb.: force 17.2% Step Time Lambda 31994000 639880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15688e+03 1.22114e+04 3.89039e+01 5.42706e+01 -9.09604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46794e+04 -1.52366e+04 -1.25415e+05 3.19220e+04 -9.34929e+04 Temperature Pressure (bar) Constr. rmsd 3.05350e+02 -8.86361e+01 2.00545e-04 DD step 31994499 load imb.: force 16.6% Step Time Lambda 31994500 639890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05040e+03 1.22793e+04 2.76095e+01 5.77176e+01 -9.13893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54001e+04 -1.51682e+04 -1.26543e+05 3.16608e+04 -9.48817e+04 Temperature Pressure (bar) Constr. rmsd 3.02851e+02 -8.75846e+00 1.85934e-04 DD step 31994999 load imb.: force 20.9% Step Time Lambda 31995000 639900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99244e+03 1.20751e+04 2.20823e+01 5.80677e+01 -9.10491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49988e+04 -1.52100e+04 -1.26110e+05 3.14726e+04 -9.46376e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 2.86829e+01 1.97691e-04 DD step 31995499 load imb.: force 21.9% Step Time Lambda 31995500 639910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90604e+03 1.23247e+04 1.98201e+01 6.45848e+01 -9.13391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49364e+04 -1.52194e+04 -1.26180e+05 3.16840e+04 -9.44957e+04 Temperature Pressure (bar) Constr. rmsd 3.03073e+02 2.22505e+01 2.06706e-04 DD step 31995999 load imb.: force 20.9% Step Time Lambda 31996000 639920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01713e+03 1.22476e+04 3.54243e+01 6.58198e+01 -9.13537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45276e+04 -1.52316e+04 -1.25747e+05 3.12249e+04 -9.45220e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 -4.42884e+01 1.84931e-04 DD step 31996499 load imb.: force 19.9% Step Time Lambda 31996500 639930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10985e+03 1.22278e+04 3.14759e+01 7.34235e+01 -9.02767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44612e+04 -1.54069e+04 -1.24702e+05 3.10902e+04 -9.36120e+04 Temperature Pressure (bar) Constr. rmsd 2.97393e+02 -2.37634e+01 1.87137e-04 DD step 31996999 load imb.: force 21.0% Step Time Lambda 31997000 639940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25843e+03 1.24600e+04 3.98484e+01 6.13812e+01 -9.10157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52036e+04 -1.54508e+04 -1.25850e+05 3.13701e+04 -9.44803e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 -5.83674e+00 2.03326e-04 DD step 31997499 load imb.: force 23.6% Step Time Lambda 31997500 639950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11225e+03 1.21998e+04 2.09632e+01 4.58099e+01 -9.11305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44068e+04 -1.53422e+04 -1.25501e+05 3.15006e+04 -9.40001e+04 Temperature Pressure (bar) Constr. rmsd 3.01318e+02 3.13023e+01 1.97599e-04 DD step 31997999 load imb.: force 23.0% Step Time Lambda 31998000 639960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02676e+03 1.23111e+04 3.54209e+01 7.10453e+01 -9.12537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49760e+04 -1.52484e+04 -1.26034e+05 3.16548e+04 -9.43791e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 3.26265e+01 1.97558e-04 DD step 31998499 load imb.: force 18.9% Step Time Lambda 31998500 639970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96946e+03 1.23527e+04 3.25220e+01 6.10817e+01 -9.06248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53384e+04 -1.52516e+04 -1.25799e+05 3.17658e+04 -9.40332e+04 Temperature Pressure (bar) Constr. rmsd 3.03855e+02 -2.10543e+01 1.88547e-04 DD step 31998999 load imb.: force 18.6% Step Time Lambda 31999000 639980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91058e+03 1.22026e+04 2.62210e+01 8.13125e+01 -9.07330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50659e+04 -1.53146e+04 -1.25893e+05 3.11774e+04 -9.47154e+04 Temperature Pressure (bar) Constr. rmsd 2.98227e+02 4.00727e+01 1.99223e-04 DD step 31999499 load imb.: force 19.3% Step Time Lambda 31999500 639990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03091e+03 1.24486e+04 4.69442e+01 6.80712e+01 -9.08955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47384e+04 -1.52454e+04 -1.25285e+05 3.21083e+04 -9.31765e+04 Temperature Pressure (bar) Constr. rmsd 3.07131e+02 -4.91605e+01 1.92206e-04 DD step 31999999 load imb.: force 17.3% Step Time Lambda 32000000 640000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03694e+03 1.22479e+04 3.50342e+01 7.04479e+01 -9.05223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50304e+04 -1.53484e+04 -1.25511e+05 3.14558e+04 -9.40550e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 2.53538e+01 2.01939e-04 DD step 32000499 load imb.: force 18.9% Step Time Lambda 32000500 640010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22441e+03 1.21593e+04 4.55658e+01 5.86021e+01 -9.05617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50010e+04 -1.53839e+04 -1.25459e+05 3.18457e+04 -9.36131e+04 Temperature Pressure (bar) Constr. rmsd 3.04620e+02 3.33831e+01 2.10781e-04 DD step 32000999 load imb.: force 17.9% Step Time Lambda 32001000 640020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08928e+03 1.21686e+04 3.88188e+01 5.16705e+01 -9.10258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49163e+04 -1.52028e+04 -1.25797e+05 3.14420e+04 -9.43546e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 -6.42912e+01 1.94293e-04 DD step 32001499 load imb.: force 19.9% Step Time Lambda 32001500 640030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92039e+03 1.21919e+04 2.21746e+01 3.09053e+01 -9.12608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49369e+04 -1.53024e+04 -1.26335e+05 3.12923e+04 -9.50425e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 -8.93687e+01 2.04247e-04 DD step 32001999 load imb.: force 18.6% Step Time Lambda 32002000 640040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08801e+03 1.23914e+04 2.03639e+01 6.66136e+01 -9.04928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56986e+04 -1.54477e+04 -1.26073e+05 3.14423e+04 -9.46303e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 5.22429e+01 1.76084e-04 DD step 32002499 load imb.: force 21.5% Step Time Lambda 32002500 640050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14336e+03 1.23430e+04 3.70505e+01 6.63832e+01 -9.10329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54290e+04 -1.54182e+04 -1.26290e+05 3.10579e+04 -9.52324e+04 Temperature Pressure (bar) Constr. rmsd 2.97084e+02 1.73823e+01 1.93889e-04 DD step 32002999 load imb.: force 22.5% Step Time Lambda 32003000 640060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98788e+03 1.22551e+04 4.55965e+01 7.17402e+01 -9.05550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53708e+04 -1.51916e+04 -1.25757e+05 3.16274e+04 -9.41298e+04 Temperature Pressure (bar) Constr. rmsd 3.02531e+02 7.29805e+01 2.03731e-04 DD step 32003499 load imb.: force 18.9% Step Time Lambda 32003500 640070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96938e+03 1.21581e+04 3.12435e+01 7.37067e+01 -9.12461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47372e+04 -1.52261e+04 -1.25977e+05 3.14217e+04 -9.45553e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 1.79748e+00 1.96565e-04 DD step 32003999 load imb.: force 21.0% Step Time Lambda 32004000 640080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08998e+03 1.23981e+04 2.71367e+01 7.18953e+01 -9.09288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46745e+04 -1.52997e+04 -1.25316e+05 3.13296e+04 -9.39862e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 -1.40584e+01 1.95898e-04 DD step 32004499 load imb.: force 19.1% Step Time Lambda 32004500 640090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04876e+03 1.21371e+04 2.99909e+01 5.29907e+01 -9.11407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46850e+04 -1.52783e+04 -1.25835e+05 3.15404e+04 -9.42947e+04 Temperature Pressure (bar) Constr. rmsd 3.01699e+02 -1.53640e+01 1.99842e-04 DD step 32004999 load imb.: force 21.6% Step Time Lambda 32005000 640100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08966e+03 1.22038e+04 2.44333e+01 6.13495e+01 -9.13451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50438e+04 -1.52577e+04 -1.26267e+05 3.14246e+04 -9.48429e+04 Temperature Pressure (bar) Constr. rmsd 3.00591e+02 1.27425e+01 1.98078e-04 DD step 32005499 load imb.: force 18.4% Step Time Lambda 32005500 640110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88407e+03 1.24142e+04 3.58112e+01 5.36432e+01 -9.09854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44761e+04 -1.52942e+04 -1.25368e+05 3.11263e+04 -9.42415e+04 Temperature Pressure (bar) Constr. rmsd 2.97739e+02 -5.44043e+01 1.92498e-04 DD step 32005999 load imb.: force 21.5% Step Time Lambda 32006000 640120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96818e+03 1.22504e+04 3.58718e+01 6.89200e+01 -9.11847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46623e+04 -1.52254e+04 -1.25749e+05 3.11964e+04 -9.45527e+04 Temperature Pressure (bar) Constr. rmsd 2.98409e+02 4.13021e+01 1.93771e-04 DD step 32006499 load imb.: force 22.1% Step Time Lambda 32006500 640130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86258e+03 1.22798e+04 3.80053e+01 5.30295e+01 -9.11963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42518e+04 -1.51365e+04 -1.25351e+05 3.12958e+04 -9.40554e+04 Temperature Pressure (bar) Constr. rmsd 2.99359e+02 -1.12679e+02 1.97033e-04 DD step 32006999 load imb.: force 23.4% Step Time Lambda 32007000 640140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09635e+03 1.23685e+04 4.56126e+01 6.81098e+01 -9.09834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47430e+04 -1.53267e+04 -1.25474e+05 3.12546e+04 -9.42199e+04 Temperature Pressure (bar) Constr. rmsd 2.98966e+02 6.68760e+01 1.83456e-04 DD step 32007499 load imb.: force 18.2% Step Time Lambda 32007500 640150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06236e+03 1.22346e+04 2.96569e+01 6.75411e+01 -9.11234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46655e+04 -1.52656e+04 -1.25660e+05 3.15649e+04 -9.40955e+04 Temperature Pressure (bar) Constr. rmsd 3.01934e+02 -1.55602e+01 1.91320e-04 DD step 32007999 load imb.: force 18.6% Step Time Lambda 32008000 640160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04256e+03 1.21965e+04 5.18750e+01 7.52254e+01 -9.07323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46969e+04 -1.52175e+04 -1.25280e+05 3.10946e+04 -9.41859e+04 Temperature Pressure (bar) Constr. rmsd 2.97435e+02 -2.13438e+01 2.00882e-04 DD step 32008499 load imb.: force 18.3% Step Time Lambda 32008500 640170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09167e+03 1.22697e+04 2.81089e+01 6.25969e+01 -9.09176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45244e+04 -1.52186e+04 -1.25209e+05 3.15667e+04 -9.36419e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 1.46631e+01 2.01849e-04 DD step 32008999 load imb.: force 16.6% Step Time Lambda 32009000 640180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00221e+03 1.20954e+04 2.95227e+01 5.84027e+01 -9.12586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43133e+04 -1.52188e+04 -1.25605e+05 3.16240e+04 -9.39812e+04 Temperature Pressure (bar) Constr. rmsd 3.02499e+02 9.29303e+00 1.91215e-04 DD step 32009499 load imb.: force 20.2% Step Time Lambda 32009500 640190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17125e+03 1.22901e+04 4.52312e+01 4.81993e+01 -9.07486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55819e+04 -1.54090e+04 -1.26185e+05 3.10515e+04 -9.51333e+04 Temperature Pressure (bar) Constr. rmsd 2.97022e+02 1.91514e+01 1.87862e-04 DD step 32009999 load imb.: force 19.2% Step Time Lambda 32010000 640200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95387e+03 1.23928e+04 3.79486e+01 5.55290e+01 -9.12722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50850e+04 -1.53667e+04 -1.26284e+05 3.13280e+04 -9.49558e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 3.87317e+01 1.99344e-04 DD step 32010499 load imb.: force 20.1% Step Time Lambda 32010500 640210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83127e+03 1.20485e+04 3.28134e+01 6.44679e+01 -9.06596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49990e+04 -1.51154e+04 -1.25797e+05 3.19095e+04 -9.38874e+04 Temperature Pressure (bar) Constr. rmsd 3.05230e+02 -4.11978e+01 2.03934e-04 DD step 32010999 load imb.: force 19.3% Step Time Lambda 32011000 640220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27244e+03 1.23398e+04 2.62395e+01 4.91177e+01 -9.10972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47214e+04 -1.53710e+04 -1.25502e+05 3.13645e+04 -9.41376e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 2.81819e+01 1.99523e-04 DD step 32011499 load imb.: force 19.4% Step Time Lambda 32011500 640230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90299e+03 1.22992e+04 4.76633e+01 6.88030e+01 -9.13738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52174e+04 -1.51998e+04 -1.26472e+05 3.17007e+04 -9.47717e+04 Temperature Pressure (bar) Constr. rmsd 3.03233e+02 4.51387e+00 2.05278e-04 DD step 32011999 load imb.: force 19.2% Step Time Lambda 32012000 640240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95944e+03 1.22141e+04 4.43007e+01 5.28048e+01 -9.17034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42786e+04 -1.52047e+04 -1.25916e+05 3.14625e+04 -9.44535e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 -5.20835e+01 2.00620e-04 DD step 32012499 load imb.: force 21.1% Step Time Lambda 32012500 640250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95583e+03 1.23219e+04 4.42793e+01 4.26775e+01 -9.16612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47489e+04 -1.51942e+04 -1.26240e+05 3.13523e+04 -9.48873e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 2.95376e+01 1.92155e-04 DD step 32012999 load imb.: force 17.3% Step Time Lambda 32013000 640260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06653e+03 1.21511e+04 3.23752e+01 7.48476e+01 -9.08691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49432e+04 -1.52445e+04 -1.25732e+05 3.15701e+04 -9.41619e+04 Temperature Pressure (bar) Constr. rmsd 3.01983e+02 -4.77624e+01 1.90423e-04 DD step 32013499 load imb.: force 20.0% Step Time Lambda 32013500 640270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04333e+03 1.22180e+04 4.33705e+01 4.19970e+01 -9.09833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49344e+04 -1.52155e+04 -1.25786e+05 3.09655e+04 -9.48210e+04 Temperature Pressure (bar) Constr. rmsd 2.96200e+02 6.23168e+01 1.87845e-04 DD step 32013999 load imb.: force 18.7% Step Time Lambda 32014000 640280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97161e+03 1.23136e+04 4.62917e+01 6.08116e+01 -9.12442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47402e+04 -1.51798e+04 -1.25772e+05 3.11990e+04 -9.45729e+04 Temperature Pressure (bar) Constr. rmsd 2.98434e+02 -7.21666e+01 1.91532e-04 Writing checkpoint, step 32014075 at Fri Nov 28 09:17:35 2014 DD step 32014499 load imb.: force 19.2% Step Time Lambda 32014500 640290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17833e+03 1.20914e+04 2.95721e+01 6.27364e+01 -9.12536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42835e+04 -1.52413e+04 -1.25416e+05 3.15417e+04 -9.38747e+04 Temperature Pressure (bar) Constr. rmsd 3.01712e+02 2.73083e+01 1.90369e-04 DD step 32014999 load imb.: force 19.4% Step Time Lambda 32015000 640300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13181e+03 1.20362e+04 3.86201e+01 4.97904e+01 -9.12663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45433e+04 -1.51131e+04 -1.25666e+05 3.16938e+04 -9.39724e+04 Temperature Pressure (bar) Constr. rmsd 3.03167e+02 2.51252e+01 2.01717e-04 DD step 32015499 load imb.: force 18.8% Step Time Lambda 32015500 640310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00807e+03 1.22426e+04 3.35708e+01 5.91556e+01 -9.09486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49295e+04 -1.52650e+04 -1.25800e+05 3.19355e+04 -9.38642e+04 Temperature Pressure (bar) Constr. rmsd 3.05479e+02 8.23972e+01 2.06359e-04 DD step 32015999 load imb.: force 17.0% Step Time Lambda 32016000 640320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97642e+03 1.19814e+04 3.22572e+01 4.97684e+01 -9.09932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47813e+04 -1.50524e+04 -1.25787e+05 3.18061e+04 -9.39809e+04 Temperature Pressure (bar) Constr. rmsd 3.04241e+02 4.50842e+01 2.05238e-04 DD step 32016499 load imb.: force 22.1% Step Time Lambda 32016500 640330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01846e+03 1.21702e+04 2.00051e+01 5.56898e+01 -9.12135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45357e+04 -1.52025e+04 -1.25687e+05 3.17141e+04 -9.39732e+04 Temperature Pressure (bar) Constr. rmsd 3.03361e+02 6.72829e+00 1.95210e-04 DD step 32016999 load imb.: force 19.9% Step Time Lambda 32017000 640340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06014e+03 1.23261e+04 4.72711e+01 5.64078e+01 -9.10083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47719e+04 -1.52448e+04 -1.25535e+05 3.14126e+04 -9.41225e+04 Temperature Pressure (bar) Constr. rmsd 3.00477e+02 -1.52605e+01 2.02644e-04 DD step 32017499 load imb.: force 20.5% Step Time Lambda 32017500 640350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91154e+03 1.21169e+04 3.62552e+01 7.38526e+01 -9.17876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44832e+04 -1.52136e+04 -1.26346e+05 3.19590e+04 -9.43868e+04 Temperature Pressure (bar) Constr. rmsd 3.05703e+02 1.24088e+02 1.88752e-04 DD step 32017999 load imb.: force 20.1% Step Time Lambda 32018000 640360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07200e+03 1.22708e+04 3.23607e+01 7.33689e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42043e+04 -1.52847e+04 -1.25377e+05 3.15661e+04 -9.38104e+04 Temperature Pressure (bar) Constr. rmsd 3.01946e+02 1.05520e+01 1.88864e-04 DD step 32018499 load imb.: force 19.9% Step Time Lambda 32018500 640370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07897e+03 1.23090e+04 2.79415e+01 9.10204e+01 -9.14370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48142e+04 -1.53278e+04 -1.26072e+05 3.13360e+04 -9.47360e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 -3.61684e+01 1.87042e-04 DD step 32018999 load imb.: force 19.3% Step Time Lambda 32019000 640380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94838e+03 1.22782e+04 4.08721e+01 5.13430e+01 -9.12189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52493e+04 -1.52923e+04 -1.26442e+05 3.14952e+04 -9.49465e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 -3.06720e+01 1.97458e-04 DD step 32019499 load imb.: force 19.5% Step Time Lambda 32019500 640390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92452e+03 1.22061e+04 3.46089e+01 5.85301e+01 -9.13271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47853e+04 -1.51438e+04 -1.26032e+05 3.11163e+04 -9.49160e+04 Temperature Pressure (bar) Constr. rmsd 2.97643e+02 -5.49884e+01 1.82823e-04 DD step 32019999 load imb.: force 20.4% Step Time Lambda 32020000 640400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13864e+03 1.24729e+04 3.27009e+01 5.70813e+01 -9.10561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50502e+04 -1.54100e+04 -1.25815e+05 3.14600e+04 -9.43549e+04 Temperature Pressure (bar) Constr. rmsd 3.00930e+02 -7.58798e+01 1.91664e-04 DD step 32020499 load imb.: force 19.5% Step Time Lambda 32020500 640410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02887e+03 1.23366e+04 3.33829e+01 6.50858e+01 -9.13541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50174e+04 -1.53410e+04 -1.26249e+05 3.08227e+04 -9.54259e+04 Temperature Pressure (bar) Constr. rmsd 2.94834e+02 3.96595e+00 1.85810e-04 DD step 32020999 load imb.: force 17.9% Step Time Lambda 32021000 640420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99529e+03 1.17753e+04 3.83449e+01 6.61858e+01 -9.10561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42215e+04 -1.50506e+04 -1.25453e+05 3.14149e+04 -9.40382e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 1.97570e+01 1.98023e-04 DD step 32021499 load imb.: force 22.0% Step Time Lambda 32021500 640430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05959e+03 1.22273e+04 3.54290e+01 5.65308e+01 -9.07399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47599e+04 -1.52123e+04 -1.25333e+05 3.13319e+04 -9.40013e+04 Temperature Pressure (bar) Constr. rmsd 2.99705e+02 1.02624e+01 2.19830e-04 DD step 32021999 load imb.: force 19.3% Step Time Lambda 32022000 640440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06649e+03 1.22401e+04 3.38151e+01 5.17502e+01 -9.15473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42835e+04 -1.53134e+04 -1.25752e+05 3.15912e+04 -9.41609e+04 Temperature Pressure (bar) Constr. rmsd 3.02185e+02 3.23831e+01 2.17617e-04 DD step 32022499 load imb.: force 21.5% Step Time Lambda 32022500 640450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10836e+03 1.22526e+04 4.24604e+01 6.47219e+01 -9.11382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47542e+04 -1.53366e+04 -1.25761e+05 3.13341e+04 -9.44268e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 3.46140e+01 1.95227e-04 DD step 32022999 load imb.: force 20.2% Step Time Lambda 32023000 640460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90050e+03 1.22786e+04 4.74174e+01 5.28119e+01 -9.11208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48974e+04 -1.52467e+04 -1.25986e+05 3.08255e+04 -9.51602e+04 Temperature Pressure (bar) Constr. rmsd 2.94861e+02 -6.88743e+00 1.93058e-04 DD step 32023499 load imb.: force 18.1% Step Time Lambda 32023500 640470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77826e+03 1.21995e+04 3.96064e+01 5.83436e+01 -9.13247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45692e+04 -1.53094e+04 -1.26128e+05 3.16406e+04 -9.44871e+04 Temperature Pressure (bar) Constr. rmsd 3.02658e+02 -1.55144e+01 1.92078e-04 DD step 32023999 load imb.: force 21.1% Step Time Lambda 32024000 640480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06405e+03 1.22743e+04 3.12495e+01 4.20459e+01 -9.09158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51445e+04 -1.52945e+04 -1.25943e+05 3.12888e+04 -9.46543e+04 Temperature Pressure (bar) Constr. rmsd 2.99293e+02 6.68231e+01 1.94884e-04 DD step 32024499 load imb.: force 17.6% Step Time Lambda 32024500 640490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02538e+03 1.21934e+04 5.00494e+01 6.49299e+01 -9.18069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49710e+04 -1.53265e+04 -1.26771e+05 3.12552e+04 -9.55154e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 5.56302e+01 1.92498e-04 DD step 32024999 load imb.: force 19.5% Step Time Lambda 32025000 640500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85029e+03 1.23130e+04 3.88449e+01 5.75343e+01 -9.13517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55395e+04 -1.53408e+04 -1.26972e+05 3.15635e+04 -9.54090e+04 Temperature Pressure (bar) Constr. rmsd 3.01920e+02 3.19080e+01 2.02868e-04 DD step 32025499 load imb.: force 19.9% Step Time Lambda 32025500 640510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87837e+03 1.20923e+04 4.64477e+01 5.06038e+01 -9.11235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49646e+04 -1.51968e+04 -1.26217e+05 3.18456e+04 -9.43715e+04 Temperature Pressure (bar) Constr. rmsd 3.04619e+02 7.03687e+01 1.97521e-04 DD step 32025999 load imb.: force 19.5% Step Time Lambda 32026000 640520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96155e+03 1.23303e+04 3.17140e+01 7.55895e+01 -9.04551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49893e+04 -1.53041e+04 -1.25349e+05 3.17959e+04 -9.35535e+04 Temperature Pressure (bar) Constr. rmsd 3.04143e+02 5.17743e+01 1.87693e-04 DD step 32026499 load imb.: force 17.7% Step Time Lambda 32026500 640530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11975e+03 1.22301e+04 4.99641e+01 5.11606e+01 -9.07681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56550e+04 -1.52534e+04 -1.26226e+05 3.14105e+04 -9.48150e+04 Temperature Pressure (bar) Constr. rmsd 3.00457e+02 7.74028e+01 2.13162e-04 DD step 32026999 load imb.: force 19.4% Step Time Lambda 32027000 640540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90697e+03 1.21724e+04 5.74372e+01 6.19547e+01 -9.10686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47054e+04 -1.52727e+04 -1.25848e+05 3.20921e+04 -9.37559e+04 Temperature Pressure (bar) Constr. rmsd 3.06977e+02 1.52263e+01 2.02497e-04 DD step 32027499 load imb.: force 19.9% Step Time Lambda 32027500 640550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05771e+03 1.22442e+04 4.82982e+01 5.41457e+01 -9.14422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45679e+04 -1.52265e+04 -1.25832e+05 3.14718e+04 -9.43604e+04 Temperature Pressure (bar) Constr. rmsd 3.01043e+02 -7.76567e+01 2.00417e-04 DD step 32027999 load imb.: force 18.9% Step Time Lambda 32028000 640560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13612e+03 1.23017e+04 3.04748e+01 7.37540e+01 -9.13278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45977e+04 -1.52992e+04 -1.25683e+05 3.14542e+04 -9.42285e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 -5.30412e+01 2.01587e-04 DD step 32028499 load imb.: force 17.5% Step Time Lambda 32028500 640570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08144e+03 1.19623e+04 2.41931e+01 6.36569e+01 -9.12200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43134e+04 -1.52003e+04 -1.25602e+05 3.12411e+04 -9.43610e+04 Temperature Pressure (bar) Constr. rmsd 2.98836e+02 -3.58128e+01 1.82566e-04 DD step 32028999 load imb.: force 19.9% Step Time Lambda 32029000 640580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94708e+03 1.22811e+04 3.52033e+01 6.46583e+01 -9.08789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55127e+04 -1.53286e+04 -1.26392e+05 3.14180e+04 -9.49742e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 7.57134e+01 1.99092e-04 DD step 32029499 load imb.: force 21.8% Step Time Lambda 32029500 640590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12607e+03 1.22314e+04 5.31094e+01 6.66243e+01 -9.11314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45370e+04 -1.53400e+04 -1.25531e+05 3.08126e+04 -9.47186e+04 Temperature Pressure (bar) Constr. rmsd 2.94738e+02 -9.39257e+01 1.92602e-04 DD step 32029999 load imb.: force 20.5% Step Time Lambda 32030000 640600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21319e+03 1.22697e+04 4.98812e+01 3.95425e+01 -9.11653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43935e+04 -1.52127e+04 -1.25199e+05 3.11129e+04 -9.40862e+04 Temperature Pressure (bar) Constr. rmsd 2.97610e+02 -3.98595e+01 1.89981e-04 DD step 32030499 load imb.: force 22.3% Step Time Lambda 32030500 640610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95127e+03 1.22470e+04 5.07082e+01 6.28025e+01 -9.16075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42927e+04 -1.52808e+04 -1.25869e+05 3.10353e+04 -9.48339e+04 Temperature Pressure (bar) Constr. rmsd 2.96868e+02 -2.15133e+01 1.92522e-04 DD step 32030999 load imb.: force 20.2% Step Time Lambda 32031000 640620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14523e+03 1.21991e+04 3.82054e+01 7.02170e+01 -9.06309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44836e+04 -1.51961e+04 -1.24858e+05 3.08972e+04 -9.39606e+04 Temperature Pressure (bar) Constr. rmsd 2.95547e+02 -1.01680e+01 2.00346e-04 DD step 32031499 load imb.: force 21.7% Step Time Lambda 32031500 640630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02568e+03 1.21450e+04 3.93937e+01 6.02006e+01 -9.07402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53184e+04 -1.52332e+04 -1.26022e+05 3.12267e+04 -9.47948e+04 Temperature Pressure (bar) Constr. rmsd 2.98699e+02 -1.27681e+01 1.97411e-04 DD step 32031999 load imb.: force 17.4% Step Time Lambda 32032000 640640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14666e+03 1.22242e+04 4.72676e+01 5.36347e+01 -9.15621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45415e+04 -1.52566e+04 -1.25888e+05 3.14506e+04 -9.44379e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 8.04046e+01 1.90525e-04 DD step 32032499 load imb.: force 20.6% Step Time Lambda 32032500 640650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98133e+03 1.21536e+04 4.06512e+01 6.57269e+01 -9.11259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49929e+04 -1.52636e+04 -1.26141e+05 3.10911e+04 -9.50500e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 2.22024e+01 1.96233e-04 DD step 32032999 load imb.: force 20.8% Step Time Lambda 32033000 640660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97514e+03 1.21370e+04 2.68209e+01 5.13905e+01 -9.09936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47985e+04 -1.50886e+04 -1.25690e+05 3.09955e+04 -9.46949e+04 Temperature Pressure (bar) Constr. rmsd 2.96487e+02 2.14723e+01 1.94679e-04 DD step 32033499 load imb.: force 20.5% Step Time Lambda 32033500 640670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99021e+03 1.19299e+04 2.36985e+01 5.76799e+01 -9.13420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45509e+04 -1.49607e+04 -1.25852e+05 3.13087e+04 -9.45434e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 1.79200e+02 2.02159e-04 DD step 32033999 load imb.: force 19.8% Step Time Lambda 32034000 640680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19366e+03 1.19831e+04 3.48049e+01 7.03939e+01 -9.08232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43636e+04 -1.52368e+04 -1.25142e+05 3.17981e+04 -9.33436e+04 Temperature Pressure (bar) Constr. rmsd 3.04164e+02 -2.11074e+01 2.13807e-04 DD step 32034499 load imb.: force 21.0% Step Time Lambda 32034500 640690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02703e+03 1.24745e+04 3.23883e+01 6.99193e+01 -9.12394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51605e+04 -1.52683e+04 -1.26064e+05 3.13155e+04 -9.47489e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 -9.28014e+01 1.93643e-04 DD step 32034999 load imb.: force 18.7% Step Time Lambda 32035000 640700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99706e+03 1.22069e+04 3.99401e+01 8.56977e+01 -9.06880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45850e+04 -1.52285e+04 -1.25172e+05 3.18977e+04 -9.32742e+04 Temperature Pressure (bar) Constr. rmsd 3.05117e+02 -1.71029e+01 2.04588e-04 DD step 32035499 load imb.: force 19.5% Step Time Lambda 32035500 640710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15874e+03 1.22607e+04 2.86228e+01 6.20673e+01 -9.08775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50492e+04 -1.53239e+04 -1.25741e+05 3.11144e+04 -9.46261e+04 Temperature Pressure (bar) Constr. rmsd 2.97625e+02 -1.68206e+01 1.90797e-04 DD step 32035999 load imb.: force 17.5% Step Time Lambda 32036000 640720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04502e+03 1.21472e+04 4.67982e+01 7.66705e+01 -9.12674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43365e+04 -1.51584e+04 -1.25447e+05 3.12633e+04 -9.41833e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 -2.03524e+01 1.93867e-04 DD step 32036499 load imb.: force 18.4% Step Time Lambda 32036500 640730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00652e+03 1.21071e+04 3.58087e+01 8.61198e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44819e+04 -1.51572e+04 -1.25462e+05 3.13498e+04 -9.41119e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 -9.00751e+00 1.91730e-04 DD step 32036999 load imb.: force 20.1% Step Time Lambda 32037000 640740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04223e+03 1.21714e+04 3.56146e+01 6.00171e+01 -9.05571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45686e+04 -1.52426e+04 -1.25059e+05 3.12490e+04 -9.38100e+04 Temperature Pressure (bar) Constr. rmsd 2.98911e+02 1.58807e+00 1.96148e-04 DD step 32037499 load imb.: force 22.9% Step Time Lambda 32037500 640750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94043e+03 1.24491e+04 3.83041e+01 6.82546e+01 -9.12495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46570e+04 -1.54010e+04 -1.25811e+05 3.10525e+04 -9.47590e+04 Temperature Pressure (bar) Constr. rmsd 2.97032e+02 6.94402e+01 1.90618e-04 DD step 32037999 load imb.: force 17.6% Step Time Lambda 32038000 640760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06233e+03 1.21499e+04 4.33516e+01 3.77616e+01 -9.11461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48158e+04 -1.52015e+04 -1.25870e+05 3.10948e+04 -9.47752e+04 Temperature Pressure (bar) Constr. rmsd 2.97436e+02 6.40775e+00 1.93116e-04 DD step 32038499 load imb.: force 17.8% Step Time Lambda 32038500 640770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10835e+03 1.22383e+04 4.85733e+01 5.37053e+01 -9.06883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54509e+04 -1.53606e+04 -1.26051e+05 3.12712e+04 -9.47798e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 -3.44760e+01 2.10986e-04 DD step 32038999 load imb.: force 21.3% Step Time Lambda 32039000 640780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92220e+03 1.18649e+04 3.65676e+01 7.00790e+01 -9.11751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44290e+04 -1.51640e+04 -1.25874e+05 3.16445e+04 -9.42298e+04 Temperature Pressure (bar) Constr. rmsd 3.02695e+02 6.24125e+01 1.92794e-04 DD step 32039499 load imb.: force 18.6% Step Time Lambda 32039500 640790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06690e+03 1.22684e+04 3.05692e+01 9.29499e+01 -9.08652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47006e+04 -1.51510e+04 -1.25258e+05 3.20179e+04 -9.32400e+04 Temperature Pressure (bar) Constr. rmsd 3.06267e+02 -7.07535e+00 1.87663e-04 DD step 32039999 load imb.: force 20.7% Step Time Lambda 32040000 640800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02074e+03 1.23001e+04 6.46239e+01 6.19792e+01 -9.08012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49053e+04 -1.51414e+04 -1.25400e+05 3.18806e+04 -9.35199e+04 Temperature Pressure (bar) Constr. rmsd 3.04953e+02 -1.10857e+02 1.97347e-04 DD step 32040499 load imb.: force 16.5% Step Time Lambda 32040500 640810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09120e+03 1.21826e+04 3.97636e+01 7.14043e+01 -9.11016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48681e+04 -1.52874e+04 -1.25872e+05 3.14251e+04 -9.44470e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 -6.19470e+01 1.91083e-04 DD step 32040999 load imb.: force 22.8% Step Time Lambda 32041000 640820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28326e+03 1.23087e+04 3.53381e+01 5.94414e+01 -9.02560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48088e+04 -1.53810e+04 -1.24759e+05 3.12685e+04 -9.34905e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 -4.46895e+01 1.99326e-04 DD step 32041499 load imb.: force 18.5% Step Time Lambda 32041500 640830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00783e+03 1.23950e+04 3.42465e+01 8.19749e+01 -9.13078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49959e+04 -1.53667e+04 -1.26151e+05 3.15362e+04 -9.46153e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 5.49162e+01 1.88539e-04 DD step 32041999 load imb.: force 19.6% Step Time Lambda 32042000 640840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01422e+03 1.21739e+04 4.23797e+01 8.17845e+01 -9.05732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52190e+04 -1.52857e+04 -1.25766e+05 3.11614e+04 -9.46043e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 -2.92004e+01 1.93204e-04 DD step 32042499 load imb.: force 20.8% Step Time Lambda 32042500 640850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09992e+03 1.21592e+04 4.98743e+01 5.91822e+01 -9.08681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48737e+04 -1.52216e+04 -1.25595e+05 3.13746e+04 -9.42206e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 -1.07266e+01 2.03573e-04 DD step 32042999 load imb.: force 17.5% Step Time Lambda 32043000 640860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82366e+03 1.23924e+04 4.27388e+01 7.33332e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53212e+04 -1.53555e+04 -1.26403e+05 3.19069e+04 -9.44958e+04 Temperature Pressure (bar) Constr. rmsd 3.05205e+02 4.67808e+01 1.96570e-04 DD step 32043499 load imb.: force 22.1% Step Time Lambda 32043500 640870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19715e+03 1.21745e+04 4.38658e+01 5.89651e+01 -9.09491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48661e+04 -1.53531e+04 -1.25694e+05 3.13215e+04 -9.43723e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 3.02419e+01 1.95144e-04 DD step 32043999 load imb.: force 18.7% Step Time Lambda 32044000 640880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90304e+03 1.23272e+04 3.22836e+01 5.91958e+01 -9.15188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50121e+04 -1.53193e+04 -1.26528e+05 3.12744e+04 -9.52540e+04 Temperature Pressure (bar) Constr. rmsd 2.99155e+02 -7.42002e+01 2.02854e-04 DD step 32044499 load imb.: force 18.9% Step Time Lambda 32044500 640890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04525e+03 1.20273e+04 2.40244e+01 5.06220e+01 -9.02466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41606e+04 -1.51441e+04 -1.24404e+05 3.14626e+04 -9.29416e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 -9.78710e+00 1.82562e-04 DD step 32044999 load imb.: force 17.9% Step Time Lambda 32045000 640900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12452e+03 1.22141e+04 2.95314e+01 5.86108e+01 -9.16736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44371e+04 -1.52376e+04 -1.25922e+05 3.18403e+04 -9.40813e+04 Temperature Pressure (bar) Constr. rmsd 3.04568e+02 -1.11559e+02 1.99904e-04 DD step 32045499 load imb.: force 20.2% Step Time Lambda 32045500 640910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18570e+03 1.21780e+04 4.14111e+01 6.23164e+01 -9.19083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46142e+04 -1.52950e+04 -1.26350e+05 3.15826e+04 -9.47675e+04 Temperature Pressure (bar) Constr. rmsd 3.02103e+02 6.62812e+01 2.01634e-04 DD step 32045999 load imb.: force 19.7% Step Time Lambda 32046000 640920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21781e+03 1.22882e+04 3.08203e+01 7.72729e+01 -9.12431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49650e+04 -1.53621e+04 -1.25956e+05 3.09595e+04 -9.49967e+04 Temperature Pressure (bar) Constr. rmsd 2.96142e+02 -2.83632e+01 1.88825e-04 DD step 32046499 load imb.: force 17.7% Step Time Lambda 32046500 640930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04683e+03 1.23511e+04 3.04790e+01 6.85567e+01 -9.14568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50496e+04 -1.52879e+04 -1.26297e+05 3.13415e+04 -9.49559e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 4.12512e+01 2.16429e-04 DD step 32046999 load imb.: force 18.0% Step Time Lambda 32047000 640940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05934e+03 1.23202e+04 5.20095e+01 5.77926e+01 -9.08421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51117e+04 -1.52926e+04 -1.25757e+05 3.13849e+04 -9.43722e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 -5.27983e+01 1.92479e-04 DD step 32047499 load imb.: force 19.0% Step Time Lambda 32047500 640950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05342e+03 1.23534e+04 3.99968e+01 8.34234e+01 -9.12368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48968e+04 -1.53242e+04 -1.25928e+05 3.13083e+04 -9.46193e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -5.39580e+01 1.92178e-04 DD step 32047999 load imb.: force 17.6% Step Time Lambda 32048000 640960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17666e+03 1.22313e+04 4.66507e+01 5.62291e+01 -9.10915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53133e+04 -1.52117e+04 -1.26106e+05 3.09053e+04 -9.52003e+04 Temperature Pressure (bar) Constr. rmsd 2.95625e+02 -2.43512e+01 1.90338e-04 DD step 32048499 load imb.: force 19.8% Step Time Lambda 32048500 640970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14063e+03 1.24621e+04 5.39961e+01 4.41745e+01 -9.11205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54750e+04 -1.53582e+04 -1.26253e+05 3.13602e+04 -9.48925e+04 Temperature Pressure (bar) Constr. rmsd 2.99976e+02 -5.81212e+01 2.06563e-04 DD step 32048999 load imb.: force 17.0% Step Time Lambda 32049000 640980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18211e+03 1.21932e+04 4.11827e+01 6.01334e+01 -9.13500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46662e+04 -1.52699e+04 -1.25810e+05 3.12632e+04 -9.45463e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 -6.96031e+01 1.78054e-04 DD step 32049499 load imb.: force 17.4% Step Time Lambda 32049500 640990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17701e+03 1.22778e+04 2.80841e+01 4.84695e+01 -9.11618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52294e+04 -1.53719e+04 -1.26232e+05 3.11840e+04 -9.50476e+04 Temperature Pressure (bar) Constr. rmsd 2.98290e+02 -7.05833e-01 2.01659e-04 DD step 32049999 load imb.: force 23.9% Step Time Lambda 32050000 641000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03260e+03 1.22954e+04 4.82217e+01 7.72509e+01 -9.12705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48423e+04 -1.52971e+04 -1.25956e+05 3.20991e+04 -9.38573e+04 Temperature Pressure (bar) Constr. rmsd 3.07043e+02 -3.90107e+01 2.02024e-04 DD step 32050499 load imb.: force 18.7% Step Time Lambda 32050500 641010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12757e+03 1.21355e+04 4.37956e+01 5.16464e+01 -9.10410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45514e+04 -1.51878e+04 -1.25422e+05 3.14394e+04 -9.39825e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 6.47545e+01 2.06663e-04 DD step 32050999 load imb.: force 19.0% Step Time Lambda 32051000 641020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23366e+03 1.23057e+04 3.85136e+01 7.61795e+01 -9.12548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54759e+04 -1.53294e+04 -1.26406e+05 3.10605e+04 -9.53456e+04 Temperature Pressure (bar) Constr. rmsd 2.97108e+02 -6.23597e+00 1.90587e-04 DD step 32051499 load imb.: force 17.7% Step Time Lambda 32051500 641030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05803e+03 1.21545e+04 3.65027e+01 6.43151e+01 -9.11895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40707e+04 -1.51267e+04 -1.25074e+05 3.14406e+04 -9.36330e+04 Temperature Pressure (bar) Constr. rmsd 3.00745e+02 -2.72268e+01 1.90481e-04 DD step 32051999 load imb.: force 18.5% Step Time Lambda 32052000 641040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09710e+03 1.22276e+04 5.01685e+01 5.52247e+01 -9.12134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47406e+04 -1.52956e+04 -1.25820e+05 3.11311e+04 -9.46884e+04 Temperature Pressure (bar) Constr. rmsd 2.97784e+02 -2.46535e+01 1.99547e-04 DD step 32052499 load imb.: force 18.6% Step Time Lambda 32052500 641050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19639e+03 1.23861e+04 3.61623e+01 5.18379e+01 -9.13383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47045e+04 -1.54398e+04 -1.25812e+05 3.15109e+04 -9.43011e+04 Temperature Pressure (bar) Constr. rmsd 3.01418e+02 1.56099e+01 2.08251e-04 DD step 32052999 load imb.: force 20.6% Step Time Lambda 32053000 641060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07731e+03 1.22434e+04 3.09588e+01 6.34258e+01 -9.09285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49800e+04 -1.52957e+04 -1.25789e+05 3.11650e+04 -9.46240e+04 Temperature Pressure (bar) Constr. rmsd 2.98108e+02 8.69657e+01 1.96892e-04 DD step 32053499 load imb.: force 18.3% Step Time Lambda 32053500 641070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15733e+03 1.21017e+04 2.94795e+01 7.96889e+01 -9.13080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42325e+04 -1.52596e+04 -1.25432e+05 3.17920e+04 -9.36400e+04 Temperature Pressure (bar) Constr. rmsd 3.04106e+02 8.96760e+01 1.83211e-04 DD step 32053999 load imb.: force 20.0% Step Time Lambda 32054000 641080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10188e+03 1.20715e+04 3.93836e+01 5.05030e+01 -9.08834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44657e+04 -1.51007e+04 -1.25186e+05 3.14390e+04 -9.37475e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 -1.15295e+02 1.93155e-04 DD step 32054499 load imb.: force 20.2% Step Time Lambda 32054500 641090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06260e+03 1.20601e+04 3.68576e+01 5.10034e+01 -9.14044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53802e+04 -1.52377e+04 -1.26812e+05 3.14646e+04 -9.53471e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 -3.39111e+00 1.98583e-04 DD step 32054999 load imb.: force 19.2% Step Time Lambda 32055000 641100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24904e+03 1.22390e+04 5.48118e+01 5.96561e+01 -9.15290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48580e+04 -1.53562e+04 -1.26141e+05 3.11008e+04 -9.50398e+04 Temperature Pressure (bar) Constr. rmsd 2.97495e+02 -2.74154e+01 1.99814e-04 DD step 32055499 load imb.: force 20.4% Step Time Lambda 32055500 641110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06957e+03 1.22657e+04 2.61892e+01 7.73404e+01 -9.10683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45884e+04 -1.51723e+04 -1.25390e+05 3.12427e+04 -9.41475e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 2.47463e+01 1.90140e-04 DD step 32055999 load imb.: force 19.2% Step Time Lambda 32056000 641120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13552e+03 1.24163e+04 3.07523e+01 7.57025e+01 -9.07140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50266e+04 -1.54619e+04 -1.25544e+05 3.16412e+04 -9.39031e+04 Temperature Pressure (bar) Constr. rmsd 3.02664e+02 -6.87139e+01 2.00463e-04 DD step 32056499 load imb.: force 20.8% Step Time Lambda 32056500 641130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39181e+03 1.22540e+04 2.83974e+01 6.64084e+01 -9.10981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52928e+04 -1.53874e+04 -1.26038e+05 3.10181e+04 -9.50197e+04 Temperature Pressure (bar) Constr. rmsd 2.96703e+02 -4.67499e+01 2.01527e-04 DD step 32056999 load imb.: force 21.0% Step Time Lambda 32057000 641140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24513e+03 1.23148e+04 4.25009e+01 8.01821e+01 -9.07046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50418e+04 -1.54037e+04 -1.25468e+05 3.12754e+04 -9.41921e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -6.70834e+00 1.98533e-04 DD step 32057499 load imb.: force 18.2% Step Time Lambda 32057500 641150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13975e+03 1.22700e+04 5.05561e+01 4.67652e+01 -9.07776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51776e+04 -1.53457e+04 -1.25794e+05 3.11439e+04 -9.46500e+04 Temperature Pressure (bar) Constr. rmsd 2.97907e+02 1.56351e+01 1.96642e-04 DD step 32057999 load imb.: force 18.1% Step Time Lambda 32058000 641160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04469e+03 1.23563e+04 4.33961e+01 5.21640e+01 -9.05046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53396e+04 -1.52952e+04 -1.25643e+05 3.18392e+04 -9.38037e+04 Temperature Pressure (bar) Constr. rmsd 3.04558e+02 7.68886e+01 2.02385e-04 DD step 32058499 load imb.: force 21.1% Step Time Lambda 32058500 641170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09229e+03 1.19093e+04 3.54101e+01 6.06501e+01 -9.10607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45285e+04 -1.51221e+04 -1.25614e+05 3.13074e+04 -9.43062e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 5.48977e+01 1.86536e-04 DD step 32058999 load imb.: force 17.1% Step Time Lambda 32059000 641180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11138e+03 1.22364e+04 3.98479e+01 7.76225e+01 -9.15893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42939e+04 -1.54027e+04 -1.25821e+05 3.20217e+04 -9.37989e+04 Temperature Pressure (bar) Constr. rmsd 3.06303e+02 -8.40657e+01 2.08885e-04 DD step 32059499 load imb.: force 17.8% Step Time Lambda 32059500 641190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15472e+03 1.22058e+04 4.10360e+01 7.24577e+01 -9.12711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49918e+04 -1.53313e+04 -1.26120e+05 3.15346e+04 -9.45856e+04 Temperature Pressure (bar) Constr. rmsd 3.01644e+02 -1.90194e+01 1.96389e-04 DD step 32059999 load imb.: force 19.3% Step Time Lambda 32060000 641200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15763e+03 1.22492e+04 4.55767e+01 4.51826e+01 -9.15634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46654e+04 -1.53257e+04 -1.26057e+05 3.14399e+04 -9.46170e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 -8.10040e-01 1.97282e-04 DD step 32060499 load imb.: force 18.9% Step Time Lambda 32060500 641210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04945e+03 1.23060e+04 3.03002e+01 7.62835e+01 -9.07668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51353e+04 -1.54476e+04 -1.25888e+05 3.15205e+04 -9.43671e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 -1.22548e+01 1.87174e-04 DD step 32060999 load imb.: force 18.7% Step Time Lambda 32061000 641220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95054e+03 1.22615e+04 6.33786e+01 6.05267e+01 -9.11005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48588e+04 -1.53176e+04 -1.25941e+05 3.15323e+04 -9.44086e+04 Temperature Pressure (bar) Constr. rmsd 3.01622e+02 -6.98475e+01 1.96687e-04 DD step 32061499 load imb.: force 18.3% Step Time Lambda 32061500 641230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10069e+03 1.22394e+04 3.48134e+01 5.85930e+01 -9.08382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46310e+04 -1.53603e+04 -1.25396e+05 3.11653e+04 -9.42308e+04 Temperature Pressure (bar) Constr. rmsd 2.98111e+02 6.23926e+01 1.83816e-04 DD step 32061999 load imb.: force 19.4% Step Time Lambda 32062000 641240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23725e+03 1.23852e+04 6.09498e+01 5.05229e+01 -9.14218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52150e+04 -1.55088e+04 -1.26412e+05 3.09231e+04 -9.54886e+04 Temperature Pressure (bar) Constr. rmsd 2.95795e+02 -4.43335e+01 2.01192e-04 DD step 32062499 load imb.: force 19.1% Step Time Lambda 32062500 641250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98583e+03 1.20735e+04 3.36853e+01 5.53301e+01 -9.12562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43031e+04 -1.51586e+04 -1.25570e+05 3.15544e+04 -9.40153e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 -9.30913e+01 2.03374e-04 DD step 32062999 load imb.: force 17.6% Step Time Lambda 32063000 641260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02836e+03 1.23282e+04 4.07875e+01 3.48195e+01 -9.12289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54792e+04 -1.54147e+04 -1.26691e+05 3.11622e+04 -9.55284e+04 Temperature Pressure (bar) Constr. rmsd 2.98081e+02 1.65031e+02 2.07683e-04 DD step 32063499 load imb.: force 16.1% Step Time Lambda 32063500 641270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97805e+03 1.20172e+04 3.13417e+01 6.75795e+01 -9.13656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44228e+04 -1.51499e+04 -1.25844e+05 3.15733e+04 -9.42708e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 -8.69380e+01 1.95214e-04 DD step 32063999 load imb.: force 21.5% Step Time Lambda 32064000 641280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15211e+03 1.22797e+04 2.83928e+01 5.49079e+01 -9.07651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50483e+04 -1.53820e+04 -1.25680e+05 3.09951e+04 -9.46852e+04 Temperature Pressure (bar) Constr. rmsd 2.96483e+02 -2.27415e+01 1.95304e-04 DD step 32064499 load imb.: force 19.8% Step Time Lambda 32064500 641290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03235e+03 1.23375e+04 3.69496e+01 6.35827e+01 -9.07371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50185e+04 -1.52617e+04 -1.25547e+05 3.14038e+04 -9.41432e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 3.08999e+01 1.89129e-04 DD step 32064999 load imb.: force 18.0% Step Time Lambda 32065000 641300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08021e+03 1.22848e+04 5.06612e+01 5.31371e+01 -9.10695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50746e+04 -1.53167e+04 -1.25992e+05 3.16414e+04 -9.43506e+04 Temperature Pressure (bar) Constr. rmsd 3.02666e+02 -2.43939e+01 2.05132e-04 DD step 32065499 load imb.: force 17.9% Step Time Lambda 32065500 641310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07791e+03 1.22088e+04 2.87202e+01 6.52307e+01 -9.17618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49645e+04 -1.52956e+04 -1.26641e+05 3.12069e+04 -9.54344e+04 Temperature Pressure (bar) Constr. rmsd 2.98509e+02 9.33933e-01 1.89868e-04 DD step 32065999 load imb.: force 18.9% Step Time Lambda 32066000 641320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24774e+03 1.23033e+04 2.22864e+01 7.63040e+01 -9.11090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55851e+04 -1.53444e+04 -1.26389e+05 3.09821e+04 -9.54068e+04 Temperature Pressure (bar) Constr. rmsd 2.96358e+02 -6.39129e+01 1.88302e-04 DD step 32066499 load imb.: force 18.1% Step Time Lambda 32066500 641330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03029e+03 1.20453e+04 2.92964e+01 5.96107e+01 -9.08248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43423e+04 -1.51445e+04 -1.25147e+05 3.11970e+04 -9.39501e+04 Temperature Pressure (bar) Constr. rmsd 2.98414e+02 -1.69783e+01 1.91011e-04 DD step 32066999 load imb.: force 21.7% Step Time Lambda 32067000 641340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16824e+03 1.22354e+04 3.09348e+01 6.11545e+01 -9.12136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47852e+04 -1.53302e+04 -1.25833e+05 3.12438e+04 -9.45895e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 -2.25202e+01 1.96546e-04 DD step 32067499 load imb.: force 18.4% Step Time Lambda 32067500 641350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13408e+03 1.21184e+04 3.05663e+01 6.58979e+01 -9.09554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45097e+04 -1.52616e+04 -1.25378e+05 3.14026e+04 -9.39751e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 4.70251e+01 1.98638e-04 DD step 32067999 load imb.: force 18.9% Step Time Lambda 32068000 641360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16267e+03 1.22769e+04 4.54948e+01 7.15948e+01 -9.09600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52361e+04 -1.53769e+04 -1.26016e+05 3.14977e+04 -9.45186e+04 Temperature Pressure (bar) Constr. rmsd 3.01291e+02 5.01500e+01 1.93634e-04 DD step 32068499 load imb.: force 19.7% Step Time Lambda 32068500 641370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00223e+03 1.21282e+04 3.39496e+01 6.84869e+01 -9.11821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47858e+04 -1.52606e+04 -1.25996e+05 3.14038e+04 -9.45918e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 1.87522e+01 1.99402e-04 DD step 32068999 load imb.: force 18.1% Step Time Lambda 32069000 641380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02669e+03 1.21005e+04 3.75119e+01 5.81033e+01 -9.10637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41996e+04 -1.52396e+04 -1.25280e+05 3.18476e+04 -9.34325e+04 Temperature Pressure (bar) Constr. rmsd 3.04638e+02 9.53157e+01 2.23502e-04 DD step 32069499 load imb.: force 19.2% Step Time Lambda 32069500 641390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09590e+03 1.22800e+04 3.84084e+01 6.02959e+01 -9.13026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51533e+04 -1.51789e+04 -1.26160e+05 3.14419e+04 -9.47184e+04 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 -8.69637e+01 1.97809e-04 DD step 32069999 load imb.: force 21.5% Step Time Lambda 32070000 641400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08978e+03 1.23354e+04 4.44255e+01 7.09555e+01 -9.04171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47224e+04 -1.53743e+04 -1.24973e+05 3.14338e+04 -9.35394e+04 Temperature Pressure (bar) Constr. rmsd 3.00680e+02 -9.73459e+01 1.90469e-04 DD step 32070499 load imb.: force 23.1% Step Time Lambda 32070500 641410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16412e+03 1.21774e+04 3.24095e+01 7.81564e+01 -9.14582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44862e+04 -1.52144e+04 -1.25707e+05 3.14492e+04 -9.42575e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 2.92174e+01 2.01365e-04 DD step 32070999 load imb.: force 17.0% Step Time Lambda 32071000 641420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10128e+03 1.20032e+04 3.48203e+01 1.05379e+02 -9.05716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46221e+04 -1.52442e+04 -1.25193e+05 3.07614e+04 -9.44319e+04 Temperature Pressure (bar) Constr. rmsd 2.94247e+02 2.03827e+01 1.91437e-04 DD step 32071499 load imb.: force 20.5% Step Time Lambda 32071500 641430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20532e+03 1.21713e+04 4.13425e+01 7.29250e+01 -9.14432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50082e+04 -1.51643e+04 -1.26125e+05 3.13538e+04 -9.47710e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 5.09232e+01 1.92865e-04 DD step 32071999 load imb.: force 17.3% Step Time Lambda 32072000 641440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16893e+03 1.21003e+04 4.25636e+01 7.97156e+01 -9.13024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49846e+04 -1.52826e+04 -1.26178e+05 3.16981e+04 -9.44800e+04 Temperature Pressure (bar) Constr. rmsd 3.03207e+02 -1.14118e+02 1.97940e-04 DD step 32072499 load imb.: force 18.5% Step Time Lambda 32072500 641450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24983e+03 1.23420e+04 5.19197e+01 6.50404e+01 -9.12935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51669e+04 -1.54362e+04 -1.26188e+05 3.14728e+04 -9.47150e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 1.76289e+00 2.08837e-04 DD step 32072999 load imb.: force 17.9% Step Time Lambda 32073000 641460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19709e+03 1.21191e+04 3.91295e+01 7.35732e+01 -9.08970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43022e+04 -1.52842e+04 -1.25055e+05 3.17350e+04 -9.33196e+04 Temperature Pressure (bar) Constr. rmsd 3.03561e+02 -1.42437e+01 1.95285e-04 DD step 32073499 load imb.: force 20.8% Step Time Lambda 32073500 641470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04483e+03 1.21617e+04 4.23980e+01 6.35148e+01 -9.09811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48049e+04 -1.52106e+04 -1.25684e+05 3.16682e+04 -9.40161e+04 Temperature Pressure (bar) Constr. rmsd 3.02922e+02 -1.51525e+01 1.88451e-04 DD step 32073999 load imb.: force 17.9% Step Time Lambda 32074000 641480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08980e+03 1.23533e+04 2.01747e+01 4.90651e+01 -9.14100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50493e+04 -1.53550e+04 -1.26302e+05 3.13568e+04 -9.49452e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 -7.44258e+01 2.02039e-04 DD step 32074499 load imb.: force 19.0% Step Time Lambda 32074500 641490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17652e+03 1.22279e+04 4.48518e+01 5.45479e+01 -9.06731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49237e+04 -1.53158e+04 -1.25409e+05 3.12856e+04 -9.41232e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 2.80670e+01 2.02845e-04 DD step 32074999 load imb.: force 21.8% Step Time Lambda 32075000 641500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19433e+03 1.25499e+04 3.62810e+01 5.84845e+01 -9.06972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58986e+04 -1.54231e+04 -1.26180e+05 3.11738e+04 -9.50062e+04 Temperature Pressure (bar) Constr. rmsd 2.98193e+02 1.56598e+02 1.95082e-04 DD step 32075499 load imb.: force 21.8% Step Time Lambda 32075500 641510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15677e+03 1.20879e+04 2.80925e+01 7.63204e+01 -9.17633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48704e+04 -1.52896e+04 -1.26574e+05 3.14169e+04 -9.51572e+04 Temperature Pressure (bar) Constr. rmsd 3.00518e+02 4.02767e+01 1.90282e-04 DD step 32075999 load imb.: force 17.6% Step Time Lambda 32076000 641520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02731e+03 1.21229e+04 2.97533e+01 5.80957e+01 -9.10035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41061e+04 -1.50323e+04 -1.24904e+05 3.14225e+04 -9.34814e+04 Temperature Pressure (bar) Constr. rmsd 3.00572e+02 1.06001e+01 2.01741e-04 DD step 32076499 load imb.: force 21.4% Step Time Lambda 32076500 641530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12017e+03 1.22279e+04 3.26896e+01 3.94844e+01 -9.08735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48006e+04 -1.52676e+04 -1.25522e+05 3.14908e+04 -9.40307e+04 Temperature Pressure (bar) Constr. rmsd 3.01225e+02 2.29650e+01 1.94048e-04 DD step 32076999 load imb.: force 18.4% Step Time Lambda 32077000 641540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19574e+03 1.23233e+04 3.38379e+01 5.68557e+01 -9.17416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48390e+04 -1.52849e+04 -1.26256e+05 3.17641e+04 -9.44918e+04 Temperature Pressure (bar) Constr. rmsd 3.03839e+02 6.95002e+01 2.02828e-04 DD step 32077499 load imb.: force 18.1% Step Time Lambda 32077500 641550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14443e+03 1.25175e+04 4.80105e+01 7.22852e+01 -9.12031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51516e+04 -1.54079e+04 -1.25980e+05 3.14673e+04 -9.45131e+04 Temperature Pressure (bar) Constr. rmsd 3.01000e+02 5.17373e+01 1.96261e-04 DD step 32077999 load imb.: force 19.3% Step Time Lambda 32078000 641560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82627e+03 1.23962e+04 2.99919e+01 7.48667e+01 -9.10129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44928e+04 -1.51373e+04 -1.25316e+05 3.12064e+04 -9.41093e+04 Temperature Pressure (bar) Constr. rmsd 2.98505e+02 3.79429e+01 2.03371e-04 DD step 32078499 load imb.: force 17.6% Step Time Lambda 32078500 641570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11336e+03 1.22440e+04 3.50343e+01 5.00252e+01 -9.08834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49852e+04 -1.53196e+04 -1.25746e+05 3.14829e+04 -9.42629e+04 Temperature Pressure (bar) Constr. rmsd 3.01149e+02 1.04392e+02 1.99441e-04 DD step 32078999 load imb.: force 22.5% Step Time Lambda 32079000 641580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04159e+03 1.21069e+04 3.98761e+01 4.01705e+01 -9.09742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45321e+04 -1.53329e+04 -1.25611e+05 3.13122e+04 -9.42985e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 5.72153e+01 1.99632e-04 DD step 32079499 load imb.: force 18.0% Step Time Lambda 32079500 641590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05126e+03 1.21727e+04 2.91784e+01 7.84314e+01 -9.13939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45084e+04 -1.51635e+04 -1.25734e+05 3.15810e+04 -9.41531e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 5.84211e+01 1.98371e-04 DD step 32079999 load imb.: force 19.6% Step Time Lambda 32080000 641600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28795e+03 1.22295e+04 2.92185e+01 9.03043e+01 -9.14896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44824e+04 -1.52952e+04 -1.25630e+05 3.14395e+04 -9.41906e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 -2.90719e+01 1.88220e-04 DD step 32080499 load imb.: force 21.7% Step Time Lambda 32080500 641610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08029e+03 1.21355e+04 3.51812e+01 6.46081e+01 -9.12345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49355e+04 -1.52158e+04 -1.26070e+05 3.14781e+04 -9.45922e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 -1.02486e+01 2.01072e-04 DD step 32080999 load imb.: force 21.9% Step Time Lambda 32081000 641620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94211e+03 1.20559e+04 3.68928e+01 6.54025e+01 -9.11722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45822e+04 -1.50434e+04 -1.25698e+05 3.15121e+04 -9.41855e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 -1.70688e+01 2.04573e-04 DD step 32081499 load imb.: force 19.4% Step Time Lambda 32081500 641630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87596e+03 1.22833e+04 4.71211e+01 8.08498e+01 -9.10962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47013e+04 -1.51476e+04 -1.25658e+05 3.16630e+04 -9.39949e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 4.47543e+01 1.99076e-04 DD step 32081999 load imb.: force 19.9% Step Time Lambda 32082000 641640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19393e+03 1.22730e+04 2.02302e+01 6.33552e+01 -9.14056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60557e+04 -1.53006e+04 -1.27211e+05 3.10629e+04 -9.61485e+04 Temperature Pressure (bar) Constr. rmsd 2.97132e+02 7.45263e+00 1.88228e-04 DD step 32082499 load imb.: force 19.8% Step Time Lambda 32082500 641650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93417e+03 1.25656e+04 4.07692e+01 7.35056e+01 -9.12702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56292e+04 -1.53512e+04 -1.26637e+05 3.13263e+04 -9.53104e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 -2.49517e+01 1.94047e-04 DD step 32082999 load imb.: force 18.4% Step Time Lambda 32083000 641660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10406e+03 1.20750e+04 2.99823e+01 4.70473e+01 -9.13002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39573e+04 -1.51045e+04 -1.25106e+05 3.12757e+04 -9.38303e+04 Temperature Pressure (bar) Constr. rmsd 2.99167e+02 2.18871e+01 1.88049e-04 DD step 32083499 load imb.: force 17.1% Step Time Lambda 32083500 641670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11452e+03 1.25113e+04 4.59018e+01 6.67601e+01 -9.09277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50641e+04 -1.53706e+04 -1.25624e+05 3.10276e+04 -9.45964e+04 Temperature Pressure (bar) Constr. rmsd 2.96794e+02 5.63765e+01 1.91704e-04 DD step 32083999 load imb.: force 20.7% Step Time Lambda 32084000 641680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92977e+03 1.21875e+04 3.60646e+01 6.34593e+01 -9.12582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41303e+04 -1.51102e+04 -1.25282e+05 3.17330e+04 -9.35489e+04 Temperature Pressure (bar) Constr. rmsd 3.03542e+02 -5.61203e+01 2.02426e-04 DD step 32084499 load imb.: force 21.5% Step Time Lambda 32084500 641690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01576e+03 1.26153e+04 3.03468e+01 5.90778e+01 -9.09176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54179e+04 -1.52722e+04 -1.25887e+05 3.10626e+04 -9.48246e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 -5.01891e+01 1.94184e-04 DD step 32084999 load imb.: force 23.6% Step Time Lambda 32085000 641700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04695e+03 1.23062e+04 5.23197e+01 5.81643e+01 -9.17147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45902e+04 -1.51385e+04 -1.25980e+05 3.13789e+04 -9.46009e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 1.85402e+01 2.01946e-04 DD step 32085499 load imb.: force 19.7% Step Time Lambda 32085500 641710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11885e+03 1.21416e+04 3.01476e+01 5.88206e+01 -9.08723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47363e+04 -1.53190e+04 -1.25578e+05 3.14576e+04 -9.41205e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 -3.86567e+01 2.08925e-04 DD step 32085999 load imb.: force 18.9% Step Time Lambda 32086000 641720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15359e+03 1.25055e+04 4.00512e+01 7.86702e+01 -9.15525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47573e+04 -1.54360e+04 -1.25968e+05 3.14207e+04 -9.45472e+04 Temperature Pressure (bar) Constr. rmsd 3.00554e+02 -6.31307e+01 1.92156e-04 DD step 32086499 load imb.: force 21.7% Step Time Lambda 32086500 641730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84814e+03 1.23386e+04 3.03710e+01 5.59867e+01 -9.17324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43611e+04 -1.50849e+04 -1.25905e+05 3.16215e+04 -9.42839e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 -2.60356e+01 1.99754e-04 DD step 32086999 load imb.: force 19.6% Step Time Lambda 32087000 641740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08430e+03 1.22403e+04 2.76807e+01 5.51496e+01 -9.10839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51122e+04 -1.52178e+04 -1.26006e+05 3.15219e+04 -9.44845e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 3.53036e+01 1.91686e-04 DD step 32087499 load imb.: force 17.3% Step Time Lambda 32087500 641750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12926e+03 1.21741e+04 3.03448e+01 4.22772e+01 -9.02073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48630e+04 -1.53737e+04 -1.25068e+05 3.16282e+04 -9.34398e+04 Temperature Pressure (bar) Constr. rmsd 3.02539e+02 6.11032e+01 2.03258e-04 DD step 32087999 load imb.: force 19.4% Step Time Lambda 32088000 641760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04641e+03 1.24425e+04 3.12990e+01 5.92919e+01 -9.08069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55074e+04 -1.53409e+04 -1.26076e+05 3.16951e+04 -9.43806e+04 Temperature Pressure (bar) Constr. rmsd 3.03179e+02 1.80465e+01 1.98078e-04 DD step 32088499 load imb.: force 18.5% Step Time Lambda 32088500 641770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14221e+03 1.21814e+04 3.05878e+01 6.56843e+01 -9.17366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44402e+04 -1.51745e+04 -1.25931e+05 3.15479e+04 -9.43836e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 -7.33451e+01 1.99629e-04 DD step 32088999 load imb.: force 17.5% Step Time Lambda 32089000 641780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10222e+03 1.23741e+04 3.55758e+01 5.74418e+01 -9.11110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51756e+04 -1.52772e+04 -1.25995e+05 3.15523e+04 -9.44422e+04 Temperature Pressure (bar) Constr. rmsd 3.01813e+02 6.82850e+01 2.01644e-04 DD step 32089499 load imb.: force 23.3% Step Time Lambda 32089500 641790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14604e+03 1.21923e+04 3.84585e+01 7.17565e+01 -9.09014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47550e+04 -1.52348e+04 -1.25443e+05 3.17398e+04 -9.37028e+04 Temperature Pressure (bar) Constr. rmsd 3.03606e+02 3.42867e+01 2.03321e-04 DD step 32089999 load imb.: force 19.2% Step Time Lambda 32090000 641800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04264e+03 1.24356e+04 4.22440e+01 5.24776e+01 -9.09246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55070e+04 -1.52515e+04 -1.26110e+05 3.14345e+04 -9.46757e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 1.11209e+01 2.09374e-04 DD step 32090499 load imb.: force 19.3% Step Time Lambda 32090500 641810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07002e+03 1.24804e+04 4.07629e+01 5.48304e+01 -9.05464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53312e+04 -1.53661e+04 -1.25598e+05 3.12287e+04 -9.43689e+04 Temperature Pressure (bar) Constr. rmsd 2.98718e+02 4.37220e+01 2.03939e-04 DD step 32090999 load imb.: force 20.4% Step Time Lambda 32091000 641820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97696e+03 1.23923e+04 3.42025e+01 4.97304e+01 -9.08915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47400e+04 -1.52344e+04 -1.25413e+05 3.16115e+04 -9.38012e+04 Temperature Pressure (bar) Constr. rmsd 3.02379e+02 -2.02859e+01 2.10027e-04 DD step 32091499 load imb.: force 22.5% Step Time Lambda 32091500 641830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14416e+03 1.23853e+04 2.84219e+01 5.29298e+01 -9.13208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44891e+04 -1.52788e+04 -1.25478e+05 3.14430e+04 -9.40349e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 4.69530e+01 1.95201e-04 DD step 32091999 load imb.: force 18.1% Step Time Lambda 32092000 641840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10848e+03 1.23197e+04 2.59929e+01 4.32781e+01 -9.07373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49898e+04 -1.53194e+04 -1.25549e+05 3.16821e+04 -9.38669e+04 Temperature Pressure (bar) Constr. rmsd 3.03054e+02 6.80551e+01 2.29375e-04 DD step 32092499 load imb.: force 18.7% Step Time Lambda 32092500 641850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07112e+03 1.22148e+04 2.39139e+01 7.44838e+01 -9.14228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48168e+04 -1.52916e+04 -1.26147e+05 3.13975e+04 -9.47492e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 -4.00586e+01 1.96939e-04 DD step 32092999 load imb.: force 21.4% Step Time Lambda 32093000 641860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23748e+03 1.21655e+04 4.07174e+01 5.64612e+01 -9.17981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44978e+04 -1.53899e+04 -1.26186e+05 3.09354e+04 -9.52502e+04 Temperature Pressure (bar) Constr. rmsd 2.95912e+02 3.12768e+01 1.92272e-04 DD step 32093499 load imb.: force 20.4% Step Time Lambda 32093500 641870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99395e+03 1.23655e+04 3.82882e+01 7.77040e+01 -9.10639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48803e+04 -1.51802e+04 -1.25649e+05 3.10427e+04 -9.46063e+04 Temperature Pressure (bar) Constr. rmsd 2.96939e+02 -7.13047e+00 1.97198e-04 DD step 32093999 load imb.: force 18.7% Step Time Lambda 32094000 641880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15704e+03 1.22494e+04 5.09128e+01 6.47181e+01 -9.13966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54104e+04 -1.52613e+04 -1.26546e+05 3.11227e+04 -9.54236e+04 Temperature Pressure (bar) Constr. rmsd 2.97704e+02 6.53100e+01 1.77635e-04 DD step 32094499 load imb.: force 18.9% Step Time Lambda 32094500 641890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19808e+03 1.21465e+04 3.78258e+01 5.06349e+01 -9.11077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47012e+04 -1.52150e+04 -1.25591e+05 3.11430e+04 -9.44478e+04 Temperature Pressure (bar) Constr. rmsd 2.97898e+02 -6.99810e+01 1.98227e-04 DD step 32094999 load imb.: force 16.5% Step Time Lambda 32095000 641900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04416e+03 1.21112e+04 3.64393e+01 4.63384e+01 -9.07653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41826e+04 -1.50574e+04 -1.24767e+05 3.14182e+04 -9.33491e+04 Temperature Pressure (bar) Constr. rmsd 3.00530e+02 5.18188e-01 1.85691e-04 DD step 32095499 load imb.: force 21.9% Step Time Lambda 32095500 641910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23648e+03 1.23563e+04 3.57637e+01 9.16710e+01 -9.13551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45227e+04 -1.52749e+04 -1.25432e+05 3.15120e+04 -9.39205e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 -9.83790e+01 2.11240e-04 DD step 32095999 load imb.: force 17.5% Step Time Lambda 32096000 641920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94993e+03 1.23048e+04 3.36827e+01 5.57026e+01 -9.06997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47662e+04 -1.51932e+04 -1.25315e+05 3.14593e+04 -9.38558e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 -1.26605e+02 1.94083e-04 DD step 32096499 load imb.: force 20.0% Step Time Lambda 32096500 641930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05538e+03 1.22296e+04 2.86582e+01 5.35782e+01 -9.07761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53261e+04 -1.53508e+04 -1.26086e+05 3.13620e+04 -9.47237e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 3.56840e+01 2.01831e-04 DD step 32096999 load imb.: force 19.2% Step Time Lambda 32097000 641940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02990e+03 1.23805e+04 3.80815e+01 7.32672e+01 -9.11021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56915e+04 -1.53429e+04 -1.26615e+05 3.12878e+04 -9.53270e+04 Temperature Pressure (bar) Constr. rmsd 2.99283e+02 1.29843e+02 1.85329e-04 DD step 32097499 load imb.: force 19.4% Step Time Lambda 32097500 641950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87662e+03 1.20238e+04 4.27265e+01 6.53035e+01 -9.08039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47734e+04 -1.50535e+04 -1.25622e+05 3.20327e+04 -9.35897e+04 Temperature Pressure (bar) Constr. rmsd 3.06408e+02 1.51030e+01 2.12599e-04 DD step 32097999 load imb.: force 18.0% Step Time Lambda 32098000 641960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04690e+03 1.25257e+04 3.41504e+01 8.14159e+01 -9.13303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53436e+04 -1.55450e+04 -1.26531e+05 3.16645e+04 -9.48664e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 6.90495e+01 1.95963e-04 DD step 32098499 load imb.: force 21.7% Step Time Lambda 32098500 641970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11613e+03 1.21723e+04 3.96550e+01 7.80555e+01 -9.14080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46752e+04 -1.51779e+04 -1.25855e+05 3.17612e+04 -9.40938e+04 Temperature Pressure (bar) Constr. rmsd 3.03811e+02 1.20479e+02 1.93184e-04 DD step 32098999 load imb.: force 17.9% Step Time Lambda 32099000 641980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92395e+03 1.20940e+04 4.08222e+01 5.73766e+01 -9.11986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49195e+04 -1.52241e+04 -1.26226e+05 3.11794e+04 -9.50467e+04 Temperature Pressure (bar) Constr. rmsd 2.98246e+02 3.11462e+01 1.90199e-04 DD step 32099499 load imb.: force 18.3% Step Time Lambda 32099500 641990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14876e+03 1.21197e+04 3.07363e+01 6.36051e+01 -9.11903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50527e+04 -1.52245e+04 -1.26105e+05 3.15783e+04 -9.45265e+04 Temperature Pressure (bar) Constr. rmsd 3.02061e+02 -6.73947e-01 2.00664e-04 DD step 32099999 load imb.: force 17.2% Step Time Lambda 32100000 642000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05630e+03 1.22950e+04 3.66768e+01 7.47657e+01 -9.13226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48134e+04 -1.53714e+04 -1.26045e+05 3.13979e+04 -9.46468e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 1.52101e+01 2.00931e-04 DD step 32100499 load imb.: force 18.8% Step Time Lambda 32100500 642010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04060e+03 1.21725e+04 2.58127e+01 6.15731e+01 -9.10988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49061e+04 -1.52794e+04 -1.25984e+05 3.10186e+04 -9.49652e+04 Temperature Pressure (bar) Constr. rmsd 2.96708e+02 4.96425e+01 1.91271e-04 DD step 32100999 load imb.: force 15.6% Step Time Lambda 32101000 642020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07918e+03 1.22354e+04 3.50392e+01 6.37047e+01 -9.12839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49233e+04 -1.52669e+04 -1.26061e+05 3.16876e+04 -9.43731e+04 Temperature Pressure (bar) Constr. rmsd 3.03107e+02 -1.06296e+02 1.94802e-04 DD step 32101499 load imb.: force 18.3% Step Time Lambda 32101500 642030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93003e+03 1.21218e+04 3.23772e+01 5.87887e+01 -9.12125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47266e+04 -1.52426e+04 -1.26039e+05 3.15781e+04 -9.44606e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 -1.47423e+02 2.02690e-04 DD step 32101999 load imb.: force 18.5% Step Time Lambda 32102000 642040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89191e+03 1.23584e+04 4.49413e+01 4.39064e+01 -9.08102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48425e+04 -1.53662e+04 -1.25680e+05 3.12935e+04 -9.43862e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 5.24091e+01 2.02301e-04 DD step 32102499 load imb.: force 22.6% Step Time Lambda 32102500 642050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05329e+03 1.22611e+04 2.89274e+01 5.77426e+01 -9.12744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46608e+04 -1.52212e+04 -1.25755e+05 3.11923e+04 -9.45631e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 1.89531e+01 2.04002e-04 DD step 32102999 load imb.: force 22.6% Step Time Lambda 32103000 642060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05759e+03 1.19979e+04 2.35946e+01 7.87863e+01 -9.13184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47200e+04 -1.50516e+04 -1.25932e+05 3.17734e+04 -9.41588e+04 Temperature Pressure (bar) Constr. rmsd 3.03928e+02 -4.60828e+01 1.81591e-04 DD step 32103499 load imb.: force 18.5% Step Time Lambda 32103500 642070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94110e+03 1.23253e+04 3.16733e+01 9.41535e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51027e+04 -1.52559e+04 -1.26053e+05 3.13701e+04 -9.46824e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 -4.83682e+01 1.86614e-04 DD step 32103999 load imb.: force 17.7% Step Time Lambda 32104000 642080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95950e+03 1.24658e+04 3.57175e+01 6.35845e+01 -9.08738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49308e+04 -1.52903e+04 -1.25570e+05 3.09380e+04 -9.46324e+04 Temperature Pressure (bar) Constr. rmsd 2.95937e+02 3.25604e+01 1.78312e-04 DD step 32104499 load imb.: force 20.7% Step Time Lambda 32104500 642090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09541e+03 1.22502e+04 3.31938e+01 6.19040e+01 -9.16836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48038e+04 -1.53973e+04 -1.26444e+05 3.16100e+04 -9.48339e+04 Temperature Pressure (bar) Constr. rmsd 3.02365e+02 4.79634e+01 2.02415e-04 DD step 32104999 load imb.: force 21.8% Step Time Lambda 32105000 642100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86194e+03 1.20224e+04 2.94161e+01 6.08817e+01 -9.09680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48565e+04 -1.51233e+04 -1.25973e+05 3.12916e+04 -9.46817e+04 Temperature Pressure (bar) Constr. rmsd 2.99319e+02 1.90496e+01 1.81366e-04 DD step 32105499 load imb.: force 19.4% Step Time Lambda 32105500 642110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90335e+03 1.23089e+04 4.57835e+01 5.93384e+01 -9.10875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51270e+04 -1.53573e+04 -1.26254e+05 3.10141e+04 -9.52404e+04 Temperature Pressure (bar) Constr. rmsd 2.96665e+02 -2.62366e+01 2.01418e-04 DD step 32105999 load imb.: force 19.4% Step Time Lambda 32106000 642120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07441e+03 1.21708e+04 4.02976e+01 6.02616e+01 -9.11854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46233e+04 -1.52082e+04 -1.25671e+05 3.15422e+04 -9.41291e+04 Temperature Pressure (bar) Constr. rmsd 3.01716e+02 -3.63742e+01 1.97729e-04 DD step 32106499 load imb.: force 18.6% Step Time Lambda 32106500 642130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23751e+03 1.23296e+04 3.19220e+01 6.49967e+01 -9.14088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48548e+04 -1.54003e+04 -1.26000e+05 3.19524e+04 -9.40474e+04 Temperature Pressure (bar) Constr. rmsd 3.05641e+02 -3.49476e+01 2.00105e-04 DD step 32106999 load imb.: force 18.6% Step Time Lambda 32107000 642140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27686e+03 1.25856e+04 2.51409e+01 6.91436e+01 -9.12300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53746e+04 -1.55276e+04 -1.26175e+05 3.11570e+04 -9.50185e+04 Temperature Pressure (bar) Constr. rmsd 2.98032e+02 -6.24858e+01 1.89805e-04 DD step 32107499 load imb.: force 18.5% Step Time Lambda 32107500 642150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00006e+03 1.22123e+04 4.28464e+01 4.59570e+01 -9.09480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48505e+04 -1.52410e+04 -1.25738e+05 3.11251e+04 -9.46134e+04 Temperature Pressure (bar) Constr. rmsd 2.97726e+02 -4.01053e+01 1.91518e-04 DD step 32107999 load imb.: force 19.8% Step Time Lambda 32108000 642160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08944e+03 1.21053e+04 5.24390e+01 6.05133e+01 -9.10453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40675e+04 -1.52852e+04 -1.25090e+05 3.14403e+04 -9.36500e+04 Temperature Pressure (bar) Constr. rmsd 3.00742e+02 7.23302e+01 1.99387e-04 DD step 32108499 load imb.: force 18.4% Step Time Lambda 32108500 642170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20527e+03 1.22070e+04 4.69989e+01 5.32037e+01 -9.15970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50726e+04 -1.52562e+04 -1.26413e+05 3.10213e+04 -9.53920e+04 Temperature Pressure (bar) Constr. rmsd 2.96734e+02 -5.82425e+01 1.85879e-04 DD step 32108999 load imb.: force 19.4% Step Time Lambda 32109000 642180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17045e+03 1.22596e+04 4.24486e+01 3.71030e+01 -9.07210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47469e+04 -1.53905e+04 -1.25349e+05 3.11823e+04 -9.41666e+04 Temperature Pressure (bar) Constr. rmsd 2.98274e+02 6.92180e+01 1.96054e-04 DD step 32109499 load imb.: force 21.2% Step Time Lambda 32109500 642190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90673e+03 1.22014e+04 3.02635e+01 5.44146e+01 -9.12377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49024e+04 -1.52769e+04 -1.26224e+05 3.10388e+04 -9.51855e+04 Temperature Pressure (bar) Constr. rmsd 2.96901e+02 -8.52920e+01 1.83320e-04 DD step 32109999 load imb.: force 23.9% Step Time Lambda 32110000 642200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95267e+03 1.25594e+04 4.20766e+01 7.44291e+01 -9.12694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50091e+04 -1.54611e+04 -1.26111e+05 3.10283e+04 -9.50828e+04 Temperature Pressure (bar) Constr. rmsd 2.96801e+02 -4.80760e+01 1.93960e-04 DD step 32110499 load imb.: force 21.2% Step Time Lambda 32110500 642210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14257e+03 1.22079e+04 5.03306e+01 6.05308e+01 -9.13955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44277e+04 -1.54084e+04 -1.25770e+05 3.13747e+04 -9.43954e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 -6.51531e+00 1.97383e-04 DD step 32110999 load imb.: force 17.2% Step Time Lambda 32111000 642220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23819e+03 1.24238e+04 3.12479e+01 9.24973e+01 -9.17201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50840e+04 -1.53131e+04 -1.26331e+05 3.11128e+04 -9.52187e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 1.02682e+02 1.98549e-04 DD step 32111499 load imb.: force 17.7% Step Time Lambda 32111500 642230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18065e+03 1.21232e+04 4.39795e+01 6.04343e+01 -9.11341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.52848e+04 -1.25681e+05 3.14276e+04 -9.42529e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 3.34893e+01 1.88047e-04 DD step 32111999 load imb.: force 18.0% Step Time Lambda 32112000 642240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01882e+03 1.22599e+04 2.34616e+01 5.50416e+01 -9.17670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50668e+04 -1.52444e+04 -1.26721e+05 3.11800e+04 -9.55410e+04 Temperature Pressure (bar) Constr. rmsd 2.98252e+02 -3.64971e+01 1.90054e-04 DD step 32112499 load imb.: force 20.0% Step Time Lambda 32112500 642250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95232e+03 1.24655e+04 2.37215e+01 7.19670e+01 -9.09894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49378e+04 -1.52759e+04 -1.25690e+05 3.12143e+04 -9.44754e+04 Temperature Pressure (bar) Constr. rmsd 2.98580e+02 -1.53884e+01 1.92802e-04 DD step 32112999 load imb.: force 19.7% Step Time Lambda 32113000 642260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87918e+03 1.22684e+04 4.07095e+01 5.88440e+01 -9.14105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46452e+04 -1.52435e+04 -1.26052e+05 3.10990e+04 -9.49531e+04 Temperature Pressure (bar) Constr. rmsd 2.97477e+02 -3.20488e+01 1.98058e-04 DD step 32113499 load imb.: force 20.2% Step Time Lambda 32113500 642270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05720e+03 1.22026e+04 2.90624e+01 5.45283e+01 -9.15073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44880e+04 -1.52826e+04 -1.25935e+05 3.16078e+04 -9.43267e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 -1.11547e+02 2.03122e-04 DD step 32113999 load imb.: force 17.8% Step Time Lambda 32114000 642280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12220e+03 1.20566e+04 5.17325e+01 4.27913e+01 -9.13404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43054e+04 -1.51910e+04 -1.25563e+05 3.14128e+04 -9.41507e+04 Temperature Pressure (bar) Constr. rmsd 3.00478e+02 4.51570e+00 1.96584e-04 DD step 32114499 load imb.: force 19.0% Step Time Lambda 32114500 642290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95566e+03 1.24067e+04 3.34542e+01 5.44777e+01 -9.12812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54366e+04 -1.51974e+04 -1.26465e+05 3.12371e+04 -9.52278e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 7.32377e+01 1.92761e-04 DD step 32114999 load imb.: force 17.3% Step Time Lambda 32115000 642300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07550e+03 1.23567e+04 4.73198e+01 4.84849e+01 -9.14871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51824e+04 -1.52334e+04 -1.26375e+05 3.10990e+04 -9.52759e+04 Temperature Pressure (bar) Constr. rmsd 2.97477e+02 6.15194e+01 2.03235e-04 DD step 32115499 load imb.: force 17.8% Step Time Lambda 32115500 642310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01119e+03 1.20644e+04 2.98165e+01 5.14886e+01 -9.11349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46913e+04 -1.51724e+04 -1.25842e+05 3.14586e+04 -9.43830e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 -1.45782e+01 2.02759e-04 DD step 32115999 load imb.: force 18.7% Step Time Lambda 32116000 642320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18454e+03 1.23317e+04 3.19311e+01 5.46454e+01 -9.15489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45239e+04 -1.53939e+04 -1.25864e+05 3.17055e+04 -9.41583e+04 Temperature Pressure (bar) Constr. rmsd 3.03278e+02 1.64301e+00 1.97943e-04 DD step 32116499 load imb.: force 17.4% Step Time Lambda 32116500 642330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22967e+03 1.23106e+04 2.73036e+01 5.41396e+01 -9.08623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51571e+04 -1.55157e+04 -1.25913e+05 3.16671e+04 -9.42463e+04 Temperature Pressure (bar) Constr. rmsd 3.02911e+02 -2.40240e+01 2.11588e-04 DD step 32116999 load imb.: force 19.8% Step Time Lambda 32117000 642340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01345e+03 1.19683e+04 4.33678e+01 5.01593e+01 -9.09471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41897e+04 -1.50471e+04 -1.25109e+05 3.13845e+04 -9.37241e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -1.01260e+01 1.99227e-04 DD step 32117499 load imb.: force 18.2% Step Time Lambda 32117500 642350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91868e+03 1.23631e+04 5.38295e+01 5.30826e+01 -9.11073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46950e+04 -1.53936e+04 -1.25807e+05 3.17892e+04 -9.40180e+04 Temperature Pressure (bar) Constr. rmsd 3.04079e+02 -2.75290e+01 1.92048e-04 DD step 32117999 load imb.: force 20.1% Step Time Lambda 32118000 642360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10526e+03 1.20931e+04 3.29021e+01 7.39377e+01 -9.11030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50645e+04 -1.53292e+04 -1.26191e+05 3.18409e+04 -9.43506e+04 Temperature Pressure (bar) Constr. rmsd 3.04574e+02 1.09408e+02 2.01791e-04 DD step 32118499 load imb.: force 17.2% Step Time Lambda 32118500 642370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07885e+03 1.20317e+04 4.97022e+01 4.05190e+01 -9.18469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48134e+04 -1.51834e+04 -1.26643e+05 3.09046e+04 -9.57383e+04 Temperature Pressure (bar) Constr. rmsd 2.95617e+02 2.59252e+01 1.92045e-04 DD step 32118999 load imb.: force 18.8% Step Time Lambda 32119000 642380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19091e+03 1.22012e+04 3.40755e+01 5.92435e+01 -9.08566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51399e+04 -1.53403e+04 -1.25851e+05 3.13287e+04 -9.45226e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 -4.36816e-01 1.87923e-04 DD step 32119499 load imb.: force 17.3% Step Time Lambda 32119500 642390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00837e+03 1.23453e+04 2.60418e+01 6.24125e+01 -9.12195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47403e+04 -1.53823e+04 -1.25900e+05 3.11447e+04 -9.47552e+04 Temperature Pressure (bar) Constr. rmsd 2.97914e+02 5.38686e+00 1.97141e-04 DD step 32119999 load imb.: force 18.6% Step Time Lambda 32120000 642400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05655e+03 1.23362e+04 2.28042e+01 7.50359e+01 -9.12185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49027e+04 -1.53639e+04 -1.25994e+05 3.15774e+04 -9.44170e+04 Temperature Pressure (bar) Constr. rmsd 3.02054e+02 -4.91634e+01 1.98903e-04 DD step 32120499 load imb.: force 20.0% Step Time Lambda 32120500 642410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06560e+03 1.21507e+04 2.90476e+01 6.58155e+01 -9.11115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50481e+04 -1.52926e+04 -1.26141e+05 3.14887e+04 -9.46525e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 4.36538e+01 2.02318e-04 DD step 32120999 load imb.: force 18.0% Step Time Lambda 32121000 642420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09360e+03 1.19739e+04 3.52219e+01 6.35062e+01 -9.09699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48954e+04 -1.51936e+04 -1.25893e+05 3.08423e+04 -9.50504e+04 Temperature Pressure (bar) Constr. rmsd 2.95022e+02 1.05407e+01 2.13023e-04 DD step 32121499 load imb.: force 17.5% Step Time Lambda 32121500 642430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00026e+03 1.22192e+04 3.95009e+01 5.37666e+01 -9.13429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47197e+04 -1.51809e+04 -1.25931e+05 3.11426e+04 -9.47882e+04 Temperature Pressure (bar) Constr. rmsd 2.97894e+02 -8.32493e+01 1.96505e-04 DD step 32121999 load imb.: force 21.0% Step Time Lambda 32122000 642440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17424e+03 1.24086e+04 3.55569e+01 4.48550e+01 -9.14560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52522e+04 -1.53610e+04 -1.26406e+05 3.10870e+04 -9.53190e+04 Temperature Pressure (bar) Constr. rmsd 2.97362e+02 -1.55887e+01 1.95193e-04 DD step 32122499 load imb.: force 19.4% Step Time Lambda 32122500 642450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03590e+03 1.23184e+04 4.10141e+01 6.67500e+01 -9.14599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49770e+04 -1.53167e+04 -1.26292e+05 3.11292e+04 -9.51624e+04 Temperature Pressure (bar) Constr. rmsd 2.97766e+02 -2.71831e+01 1.85961e-04 DD step 32122999 load imb.: force 20.9% Step Time Lambda 32123000 642460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06389e+03 1.22322e+04 3.56243e+01 5.59625e+01 -9.10068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47571e+04 -1.51813e+04 -1.25558e+05 3.13008e+04 -9.42568e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 -2.05839e+01 1.93158e-04 DD step 32123499 load imb.: force 20.3% Step Time Lambda 32123500 642470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96226e+03 1.23953e+04 2.99896e+01 5.29778e+01 -9.14406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45942e+04 -1.51979e+04 -1.25792e+05 3.16670e+04 -9.41252e+04 Temperature Pressure (bar) Constr. rmsd 3.02910e+02 2.57929e+01 1.98538e-04 DD step 32123999 load imb.: force 18.7% Step Time Lambda 32124000 642480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16720e+03 1.22111e+04 2.58134e+01 6.34037e+01 -9.14079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43012e+04 -1.52564e+04 -1.25498e+05 3.14409e+04 -9.40570e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 1.39351e+01 2.03126e-04 DD step 32124499 load imb.: force 18.6% Step Time Lambda 32124500 642490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01380e+03 1.24239e+04 3.33936e+01 5.96821e+01 -9.03318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51998e+04 -1.53186e+04 -1.25319e+05 3.15327e+04 -9.37867e+04 Temperature Pressure (bar) Constr. rmsd 3.01625e+02 -1.37504e+01 1.92507e-04 DD step 32124999 load imb.: force 17.3% Step Time Lambda 32125000 642500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04900e+03 1.22210e+04 2.33621e+01 5.48232e+01 -9.09019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44268e+04 -1.52245e+04 -1.25205e+05 3.10671e+04 -9.41379e+04 Temperature Pressure (bar) Constr. rmsd 2.97172e+02 -9.57843e+00 1.93470e-04 DD step 32125499 load imb.: force 17.8% Step Time Lambda 32125500 642510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12763e+03 1.20111e+04 2.66257e+01 8.27177e+01 -9.10144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47057e+04 -1.52111e+04 -1.25683e+05 3.12834e+04 -9.43998e+04 Temperature Pressure (bar) Constr. rmsd 2.99241e+02 -6.64143e+00 1.97151e-04 DD step 32125999 load imb.: force 17.8% Step Time Lambda 32126000 642520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83188e+03 1.21501e+04 3.70827e+01 5.18261e+01 -9.09989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52906e+04 -1.52518e+04 -1.26470e+05 3.07459e+04 -9.57245e+04 Temperature Pressure (bar) Constr. rmsd 2.94099e+02 -9.30919e+00 1.92390e-04 DD step 32126499 load imb.: force 21.2% Step Time Lambda 32126500 642530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13335e+03 1.22139e+04 2.96798e+01 5.45287e+01 -9.10350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45311e+04 -1.51996e+04 -1.25334e+05 3.17929e+04 -9.35413e+04 Temperature Pressure (bar) Constr. rmsd 3.04115e+02 1.96131e+01 2.12142e-04 DD step 32126999 load imb.: force 17.9% Step Time Lambda 32127000 642540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03299e+03 1.23636e+04 3.60553e+01 7.44358e+01 -9.12208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47339e+04 -1.52796e+04 -1.25727e+05 3.18800e+04 -9.38473e+04 Temperature Pressure (bar) Constr. rmsd 3.04947e+02 7.95753e+00 1.98882e-04 DD step 32127499 load imb.: force 20.9% Step Time Lambda 32127500 642550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98865e+03 1.22286e+04 2.96411e+01 5.90822e+01 -9.12246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51203e+04 -1.53464e+04 -1.26385e+05 3.17919e+04 -9.45935e+04 Temperature Pressure (bar) Constr. rmsd 3.04105e+02 -1.18744e+01 2.03985e-04 DD step 32127999 load imb.: force 17.2% Step Time Lambda 32128000 642560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94947e+03 1.23970e+04 3.75546e+01 5.17992e+01 -9.12034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54460e+04 -1.53331e+04 -1.26547e+05 3.12053e+04 -9.53413e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 8.02390e+01 1.94576e-04 DD step 32128499 load imb.: force 21.6% Step Time Lambda 32128500 642570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09238e+03 1.22324e+04 3.80285e+01 5.04642e+01 -9.13392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50898e+04 -1.53488e+04 -1.26365e+05 3.15796e+04 -9.47849e+04 Temperature Pressure (bar) Constr. rmsd 3.02075e+02 2.61691e+01 2.09233e-04 DD step 32128999 load imb.: force 19.3% Step Time Lambda 32129000 642580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13239e+03 1.22430e+04 2.94914e+01 5.65298e+01 -9.14207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47167e+04 -1.52367e+04 -1.25913e+05 3.12781e+04 -9.46346e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 1.38662e+01 1.92208e-04 DD step 32129499 load imb.: force 19.5% Step Time Lambda 32129500 642590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85688e+03 1.22180e+04 4.52680e+01 8.20822e+01 -9.10312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47050e+04 -1.52836e+04 -1.25818e+05 3.13816e+04 -9.44359e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 7.90313e+01 2.05382e-04 DD step 32129999 load imb.: force 18.6% Step Time Lambda 32130000 642600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95568e+03 1.23305e+04 2.95572e+01 8.00432e+01 -9.13718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51778e+04 -1.53740e+04 -1.26528e+05 3.15957e+04 -9.49322e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 -4.28394e+01 1.89744e-04 DD step 32130499 load imb.: force 18.7% Step Time Lambda 32130500 642610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84602e+03 1.23244e+04 5.60339e+01 8.70436e+01 -9.07588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56293e+04 -1.52463e+04 -1.26321e+05 3.14749e+04 -9.48460e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 -2.77944e+01 1.93199e-04 DD step 32130999 load imb.: force 18.7% Step Time Lambda 32131000 642620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25462e+03 1.21643e+04 5.51113e+01 6.31969e+01 -9.12269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49284e+04 -1.53338e+04 -1.25952e+05 3.14447e+04 -9.45072e+04 Temperature Pressure (bar) Constr. rmsd 3.00784e+02 -4.02761e+01 2.00214e-04 DD step 32131499 load imb.: force 21.7% Step Time Lambda 32131500 642630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00282e+03 1.23044e+04 3.56118e+01 8.00973e+01 -9.14411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54118e+04 -1.53392e+04 -1.26769e+05 3.11255e+04 -9.56437e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 7.35152e+01 2.01340e-04 DD step 32131999 load imb.: force 21.1% Step Time Lambda 32132000 642640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97136e+03 1.22541e+04 5.24769e+01 5.43642e+01 -9.10780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46841e+04 -1.53239e+04 -1.25754e+05 3.14437e+04 -9.43101e+04 Temperature Pressure (bar) Constr. rmsd 3.00774e+02 8.83973e+00 1.91034e-04 DD step 32132499 load imb.: force 21.0% Step Time Lambda 32132500 642650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97065e+03 1.20320e+04 6.71591e+01 5.22626e+01 -9.15309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45925e+04 -1.50980e+04 -1.26099e+05 3.12033e+04 -9.48960e+04 Temperature Pressure (bar) Constr. rmsd 2.98475e+02 1.02548e+02 1.95332e-04 DD step 32132999 load imb.: force 21.4% Step Time Lambda 32133000 642660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91913e+03 1.21990e+04 4.50742e+01 4.10452e+01 -9.13594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43997e+04 -1.52190e+04 -1.25774e+05 3.17561e+04 -9.40178e+04 Temperature Pressure (bar) Constr. rmsd 3.03763e+02 -6.02669e+01 2.04998e-04 DD step 32133499 load imb.: force 18.1% Step Time Lambda 32133500 642670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16602e+03 1.24261e+04 6.20862e+01 8.08442e+01 -9.11616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51865e+04 -1.52895e+04 -1.25903e+05 3.12494e+04 -9.46532e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 -1.14395e+02 1.91382e-04 DD step 32133999 load imb.: force 22.1% Step Time Lambda 32134000 642680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90815e+03 1.19138e+04 4.91188e+01 7.08801e+01 -9.15452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47801e+04 -1.50048e+04 -1.26388e+05 3.08369e+04 -9.55514e+04 Temperature Pressure (bar) Constr. rmsd 2.94970e+02 1.04028e+02 1.97398e-04 DD step 32134499 load imb.: force 20.0% Step Time Lambda 32134500 642690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00697e+03 1.22817e+04 4.51910e+01 9.23392e+01 -9.10354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53645e+04 -1.53007e+04 -1.26274e+05 3.17224e+04 -9.45520e+04 Temperature Pressure (bar) Constr. rmsd 3.03440e+02 -4.37242e+01 1.97543e-04 DD step 32134999 load imb.: force 17.8% Step Time Lambda 32135000 642700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17435e+03 1.24222e+04 3.32047e+01 7.19484e+01 -9.13405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46642e+04 -1.52403e+04 -1.25543e+05 3.13958e+04 -9.41475e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 -2.02904e+02 1.96748e-04 DD step 32135499 load imb.: force 21.1% Step Time Lambda 32135500 642710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18961e+03 1.22970e+04 5.38151e+01 5.13898e+01 -9.09878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50144e+04 -1.53207e+04 -1.25731e+05 3.13856e+04 -9.43455e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 -1.74983e+01 2.00184e-04 DD step 32135999 load imb.: force 22.3% Step Time Lambda 32136000 642720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05516e+03 1.21029e+04 4.99847e+01 6.80744e+01 -9.07593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46478e+04 -1.51590e+04 -1.25290e+05 3.16237e+04 -9.36662e+04 Temperature Pressure (bar) Constr. rmsd 3.02496e+02 4.34475e+01 2.03150e-04 DD step 32136499 load imb.: force 19.3% Step Time Lambda 32136500 642730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25030e+03 1.24672e+04 2.69978e+01 7.84602e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51014e+04 -1.54319e+04 -1.25868e+05 3.14772e+04 -9.43906e+04 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 5.18231e+01 2.01330e-04 DD step 32136999 load imb.: force 22.5% Step Time Lambda 32137000 642740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96655e+03 1.22150e+04 3.04967e+01 6.99987e+01 -9.16887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42651e+04 -1.51782e+04 -1.25850e+05 3.08664e+04 -9.49834e+04 Temperature Pressure (bar) Constr. rmsd 2.95253e+02 -8.68064e+01 1.87148e-04 DD step 32137499 load imb.: force 18.9% Step Time Lambda 32137500 642750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16231e+03 1.24147e+04 4.12753e+01 7.50043e+01 -9.14869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46658e+04 -1.53901e+04 -1.25850e+05 3.16044e+04 -9.42451e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 -1.09035e+01 2.06142e-04 DD step 32137999 load imb.: force 20.8% Step Time Lambda 32138000 642760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05539e+03 1.22315e+04 2.91564e+01 6.53308e+01 -9.02151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54183e+04 -1.53719e+04 -1.25624e+05 3.10118e+04 -9.46122e+04 Temperature Pressure (bar) Constr. rmsd 2.96643e+02 1.49126e+01 1.91750e-04 DD step 32138499 load imb.: force 20.4% Step Time Lambda 32138500 642770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94900e+03 1.22080e+04 3.30792e+01 8.62898e+01 -9.05801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49451e+04 -1.52212e+04 -1.25470e+05 3.12037e+04 -9.42664e+04 Temperature Pressure (bar) Constr. rmsd 2.98479e+02 -5.66161e+01 1.83977e-04 DD step 32138999 load imb.: force 18.0% Step Time Lambda 32139000 642780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99890e+03 1.25715e+04 4.05287e+01 7.52924e+01 -9.16221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52235e+04 -1.53415e+04 -1.26501e+05 3.15556e+04 -9.49453e+04 Temperature Pressure (bar) Constr. rmsd 3.01845e+02 4.04463e+01 2.05548e-04 DD step 32139499 load imb.: force 19.3% Step Time Lambda 32139500 642790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00609e+03 1.23230e+04 3.34134e+01 6.23891e+01 -9.08467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51502e+04 -1.53091e+04 -1.25881e+05 3.12146e+04 -9.46666e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 2.88014e+01 2.07371e-04 DD step 32139999 load imb.: force 21.1% Step Time Lambda 32140000 642800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99050e+03 1.23690e+04 3.84555e+01 6.60879e+01 -9.07745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50827e+04 -1.51754e+04 -1.25569e+05 3.13869e+04 -9.41817e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 -3.08588e+01 2.00972e-04 DD step 32140499 load imb.: force 18.7% Step Time Lambda 32140500 642810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89655e+03 1.21114e+04 7.18471e+01 6.66773e+01 -9.09167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45111e+04 -1.50520e+04 -1.25333e+05 3.15301e+04 -9.38032e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 6.96240e+01 1.98292e-04 DD step 32140999 load imb.: force 16.7% Step Time Lambda 32141000 642820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27105e+03 1.24587e+04 3.93965e+01 5.87048e+01 -9.12698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50220e+04 -1.54157e+04 -1.25880e+05 3.14670e+04 -9.44127e+04 Temperature Pressure (bar) Constr. rmsd 3.00997e+02 7.09943e+00 2.02827e-04 DD step 32141499 load imb.: force 19.1% Step Time Lambda 32141500 642830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08221e+03 1.26021e+04 4.78753e+01 6.64545e+01 -9.10656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53187e+04 -1.53757e+04 -1.25961e+05 3.18765e+04 -9.40848e+04 Temperature Pressure (bar) Constr. rmsd 3.04914e+02 -1.15712e+01 1.94549e-04 DD step 32141999 load imb.: force 22.1% Step Time Lambda 32142000 642840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03519e+03 1.23595e+04 5.04199e+01 7.44866e+01 -9.07752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52564e+04 -1.54123e+04 -1.25924e+05 3.15402e+04 -9.43841e+04 Temperature Pressure (bar) Constr. rmsd 3.01698e+02 1.34226e+01 1.86387e-04 DD step 32142499 load imb.: force 21.3% Step Time Lambda 32142500 642850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11750e+03 1.21838e+04 5.03984e+01 5.80299e+01 -9.13779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45619e+04 -1.52916e+04 -1.25822e+05 3.12921e+04 -9.45295e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 6.23343e+01 1.95510e-04 DD step 32142999 load imb.: force 18.1% Step Time Lambda 32143000 642860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07277e+03 1.24539e+04 4.70880e+01 4.44687e+01 -9.11652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55325e+04 -1.53951e+04 -1.26475e+05 3.16834e+04 -9.47912e+04 Temperature Pressure (bar) Constr. rmsd 3.03067e+02 7.62072e+01 1.96309e-04 DD step 32143499 load imb.: force 20.3% Step Time Lambda 32143500 642870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10365e+03 1.22690e+04 2.38040e+01 7.04651e+01 -9.04784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47695e+04 -1.52872e+04 -1.25068e+05 3.10605e+04 -9.40077e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 1.54956e+02 1.92739e-04 DD step 32143999 load imb.: force 21.3% Step Time Lambda 32144000 642880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25061e+03 1.25099e+04 3.71513e+01 7.13275e+01 -9.14394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50383e+04 -1.53745e+04 -1.25983e+05 3.22024e+04 -9.37808e+04 Temperature Pressure (bar) Constr. rmsd 3.08032e+02 -1.93371e+01 1.87254e-04 DD step 32144499 load imb.: force 22.4% Step Time Lambda 32144500 642890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08010e+03 1.23735e+04 3.27787e+01 5.51039e+01 -9.10066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50820e+04 -1.52645e+04 -1.25812e+05 3.14040e+04 -9.44076e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 7.43969e+01 2.07682e-04 DD step 32144999 load imb.: force 22.0% Step Time Lambda 32145000 642900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00324e+03 1.22640e+04 4.16538e+01 5.35436e+01 -9.12687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48650e+04 -1.52610e+04 -1.26032e+05 3.12525e+04 -9.47798e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 -6.67649e+01 1.91171e-04 DD step 32145499 load imb.: force 19.9% Step Time Lambda 32145500 642910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14779e+03 1.21176e+04 4.45180e+01 8.17049e+01 -9.11847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44726e+04 -1.51930e+04 -1.25459e+05 3.12351e+04 -9.42237e+04 Temperature Pressure (bar) Constr. rmsd 2.98779e+02 -5.44562e+01 2.01049e-04 DD step 32145999 load imb.: force 20.7% Step Time Lambda 32146000 642920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09350e+03 1.22739e+04 2.55205e+01 8.10979e+01 -9.09031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44550e+04 -1.53125e+04 -1.25197e+05 3.11492e+04 -9.40475e+04 Temperature Pressure (bar) Constr. rmsd 2.97957e+02 2.29855e+01 2.02706e-04 DD step 32146499 load imb.: force 23.3% Step Time Lambda 32146500 642930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13925e+03 1.23430e+04 4.36795e+01 6.40084e+01 -9.11388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51355e+04 -1.53519e+04 -1.26036e+05 3.13925e+04 -9.46438e+04 Temperature Pressure (bar) Constr. rmsd 3.00285e+02 -2.81617e+01 1.95384e-04 DD step 32146999 load imb.: force 18.0% Step Time Lambda 32147000 642940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96875e+03 1.22076e+04 2.81435e+01 4.88323e+01 -9.12769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51162e+04 -1.53267e+04 -1.26466e+05 3.13666e+04 -9.50999e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 1.09931e+00 2.00524e-04 DD step 32147499 load imb.: force 18.1% Step Time Lambda 32147500 642950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13583e+03 1.22675e+04 2.90256e+01 4.54951e+01 -9.12271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44283e+04 -1.53230e+04 -1.25501e+05 3.08066e+04 -9.46940e+04 Temperature Pressure (bar) Constr. rmsd 2.94680e+02 -6.01539e+01 1.90825e-04 DD step 32147999 load imb.: force 19.5% Step Time Lambda 32148000 642960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96212e+03 1.23730e+04 5.33241e+01 4.92637e+01 -9.11699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51901e+04 -1.53431e+04 -1.26265e+05 3.11852e+04 -9.50802e+04 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 4.71236e+00 1.86389e-04 DD step 32148499 load imb.: force 18.8% Step Time Lambda 32148500 642970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02458e+03 1.23992e+04 3.75487e+01 5.61764e+01 -9.09767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49757e+04 -1.52965e+04 -1.25731e+05 3.12977e+04 -9.44337e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 -1.05177e+01 1.96635e-04 DD step 32148999 load imb.: force 19.6% Step Time Lambda 32149000 642980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20137e+03 1.21885e+04 2.08105e+01 6.83151e+01 -9.14412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46334e+04 -1.53650e+04 -1.25961e+05 3.09598e+04 -9.50008e+04 Temperature Pressure (bar) Constr. rmsd 2.96145e+02 6.61198e+01 1.93022e-04 DD step 32149499 load imb.: force 17.7% Step Time Lambda 32149500 642990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97458e+03 1.23899e+04 2.83464e+01 6.29726e+01 -9.09585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56404e+04 -1.53553e+04 -1.26498e+05 3.17441e+04 -9.47544e+04 Temperature Pressure (bar) Constr. rmsd 3.03648e+02 2.07782e+02 2.05623e-04 DD step 32149999 load imb.: force 19.6% Step Time Lambda 32150000 643000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18632e+03 1.23045e+04 4.42501e+01 4.68643e+01 -9.10981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49264e+04 -1.53233e+04 -1.25766e+05 3.18155e+04 -9.39503e+04 Temperature Pressure (bar) Constr. rmsd 3.04330e+02 -1.43550e+00 1.97129e-04 DD step 32150499 load imb.: force 17.9% Step Time Lambda 32150500 643010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85802e+03 1.23510e+04 3.17383e+01 6.02046e+01 -9.12352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47949e+04 -1.52428e+04 -1.25972e+05 3.11882e+04 -9.47838e+04 Temperature Pressure (bar) Constr. rmsd 2.98330e+02 -8.36712e+01 1.96178e-04 DD step 32150999 load imb.: force 17.9% Step Time Lambda 32151000 643020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09083e+03 1.22930e+04 2.98193e+01 4.72312e+01 -9.10638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45509e+04 -1.52124e+04 -1.25366e+05 3.12431e+04 -9.41231e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 -1.27431e+00 1.85855e-04 DD step 32151499 load imb.: force 19.2% Step Time Lambda 32151500 643030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17134e+03 1.22263e+04 3.12579e+01 6.64857e+01 -9.15387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43769e+04 -1.52088e+04 -1.25629e+05 3.16485e+04 -9.39805e+04 Temperature Pressure (bar) Constr. rmsd 3.02733e+02 -3.41439e+01 1.97353e-04 DD step 32151999 load imb.: force 16.6% Step Time Lambda 32152000 643040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27176e+03 1.22811e+04 2.66714e+01 5.05060e+01 -9.10339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45982e+04 -1.52751e+04 -1.25277e+05 3.14345e+04 -9.38426e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 9.18575e+01 2.05344e-04 DD step 32152499 load imb.: force 18.4% Step Time Lambda 32152500 643050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00581e+03 1.24185e+04 3.18759e+01 9.16759e+01 -9.14306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49656e+04 -1.53332e+04 -1.26182e+05 3.05900e+04 -9.55915e+04 Temperature Pressure (bar) Constr. rmsd 2.92608e+02 -2.95335e+01 1.95359e-04 DD step 32152999 load imb.: force 18.5% Step Time Lambda 32153000 643060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18073e+03 1.22759e+04 3.08952e+01 5.20654e+01 -9.12088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43699e+04 -1.52083e+04 -1.25247e+05 3.12949e+04 -9.39526e+04 Temperature Pressure (bar) Constr. rmsd 2.99351e+02 -1.84808e+01 1.80409e-04 DD step 32153499 load imb.: force 17.0% Step Time Lambda 32153500 643070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18482e+03 1.21994e+04 2.90832e+01 7.17345e+01 -9.10100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47129e+04 -1.51603e+04 -1.25398e+05 3.12909e+04 -9.41073e+04 Temperature Pressure (bar) Constr. rmsd 2.99313e+02 -6.96232e+01 1.96447e-04 DD step 32153999 load imb.: force 19.3% Step Time Lambda 32154000 643080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09768e+03 1.21147e+04 4.12327e+01 6.98641e+01 -9.10954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43034e+04 -1.50412e+04 -1.25117e+05 3.13357e+04 -9.37808e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 1.64932e+01 1.94180e-04 DD step 32154499 load imb.: force 16.9% Step Time Lambda 32154500 643090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12375e+03 1.23600e+04 5.14926e+01 7.09490e+01 -9.09620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44855e+04 -1.54372e+04 -1.25279e+05 3.17832e+04 -9.34953e+04 Temperature Pressure (bar) Constr. rmsd 3.04022e+02 -1.22135e+01 2.00257e-04 DD step 32154999 load imb.: force 17.8% Step Time Lambda 32155000 643100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06632e+03 1.23038e+04 3.94432e+01 5.81794e+01 -9.07962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48323e+04 -1.52438e+04 -1.25405e+05 3.22706e+04 -9.31341e+04 Temperature Pressure (bar) Constr. rmsd 3.08684e+02 -8.15021e+01 2.00501e-04 DD step 32155499 load imb.: force 17.3% Step Time Lambda 32155500 643110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20483e+03 1.21605e+04 5.50766e+01 5.97159e+01 -9.07565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46849e+04 -1.52826e+04 -1.25244e+05 3.13630e+04 -9.38808e+04 Temperature Pressure (bar) Constr. rmsd 3.00003e+02 7.02599e+00 2.04254e-04 DD step 32155999 load imb.: force 23.0% Step Time Lambda 32156000 643120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94680e+03 1.22845e+04 3.44301e+01 7.96645e+01 -9.10753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47698e+04 -1.52433e+04 -1.25743e+05 3.10195e+04 -9.47235e+04 Temperature Pressure (bar) Constr. rmsd 2.96717e+02 4.65058e+01 1.89041e-04 DD step 32156499 load imb.: force 19.5% Step Time Lambda 32156500 643130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10548e+03 1.22582e+04 3.81834e+01 8.05718e+01 -9.08312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45929e+04 -1.52573e+04 -1.25199e+05 3.15195e+04 -9.36794e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 -6.64489e+01 1.83452e-04 DD step 32156999 load imb.: force 19.2% Step Time Lambda 32157000 643140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07270e+03 1.23039e+04 4.57785e+01 5.91646e+01 -9.10583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52537e+04 -1.53035e+04 -1.26134e+05 3.15369e+04 -9.45971e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 6.23980e+00 2.12187e-04 DD step 32157499 load imb.: force 20.5% Step Time Lambda 32157500 643150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01305e+03 1.23020e+04 4.03388e+01 6.38813e+01 -9.08344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50975e+04 -1.52094e+04 -1.25722e+05 3.19766e+04 -9.37454e+04 Temperature Pressure (bar) Constr. rmsd 3.05872e+02 7.72262e+01 1.87302e-04 DD step 32157999 load imb.: force 20.6% Step Time Lambda 32158000 643160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26988e+03 1.22612e+04 3.71692e+01 6.20205e+01 -9.11461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47238e+04 -1.52807e+04 -1.25520e+05 3.12293e+04 -9.42910e+04 Temperature Pressure (bar) Constr. rmsd 2.98723e+02 7.31477e+01 1.91308e-04 DD step 32158499 load imb.: force 18.7% Step Time Lambda 32158500 643170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97905e+03 1.22651e+04 3.19054e+01 6.15185e+01 -9.10157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49772e+04 -1.51605e+04 -1.25816e+05 3.13860e+04 -9.44298e+04 Temperature Pressure (bar) Constr. rmsd 3.00222e+02 -3.86900e+01 1.95717e-04 DD step 32158999 load imb.: force 20.7% Step Time Lambda 32159000 643180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96779e+03 1.23206e+04 3.33855e+01 5.46940e+01 -9.07393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52698e+04 -1.52279e+04 -1.25860e+05 3.14452e+04 -9.44152e+04 Temperature Pressure (bar) Constr. rmsd 3.00789e+02 2.71761e+01 2.03165e-04 DD step 32159499 load imb.: force 22.6% Step Time Lambda 32159500 643190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73073e+03 1.21491e+04 4.33958e+01 5.71655e+01 -9.10410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47693e+04 -1.50580e+04 -1.25888e+05 3.10558e+04 -9.48321e+04 Temperature Pressure (bar) Constr. rmsd 2.97064e+02 -1.03048e+02 1.99457e-04 DD step 32159999 load imb.: force 20.8% Step Time Lambda 32160000 643200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18268e+03 1.22352e+04 3.55034e+01 5.84112e+01 -9.10214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49658e+04 -1.53005e+04 -1.25776e+05 3.14880e+04 -9.42880e+04 Temperature Pressure (bar) Constr. rmsd 3.01198e+02 1.02832e+02 1.95160e-04 DD step 32160499 load imb.: force 17.8% Step Time Lambda 32160500 643210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88062e+03 1.23928e+04 4.60117e+01 5.98497e+01 -9.06671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51403e+04 -1.53505e+04 -1.25779e+05 3.13892e+04 -9.43893e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 4.67652e+01 1.94399e-04 DD step 32160999 load imb.: force 18.7% Step Time Lambda 32161000 643220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30779e+03 1.23102e+04 3.11418e+01 6.04545e+01 -9.06204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56887e+04 -1.52821e+04 -1.25882e+05 3.13927e+04 -9.44888e+04 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 8.93741e+01 1.98535e-04 DD step 32161499 load imb.: force 20.9% Step Time Lambda 32161500 643230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05502e+03 1.23054e+04 4.07489e+01 6.03243e+01 -9.14332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52446e+04 -1.54880e+04 -1.26704e+05 3.10638e+04 -9.56405e+04 Temperature Pressure (bar) Constr. rmsd 2.97140e+02 -1.59995e+00 1.90396e-04 DD step 32161999 load imb.: force 18.3% Step Time Lambda 32162000 643240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97395e+03 1.24659e+04 2.98579e+01 5.56493e+01 -9.09146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54016e+04 -1.53235e+04 -1.26114e+05 3.17549e+04 -9.43594e+04 Temperature Pressure (bar) Constr. rmsd 3.03751e+02 2.64402e+01 2.07582e-04 DD step 32162499 load imb.: force 18.7% Step Time Lambda 32162500 643250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15135e+03 1.21555e+04 3.01171e+01 5.48975e+01 -9.19332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44450e+04 -1.52615e+04 -1.26248e+05 3.11177e+04 -9.51301e+04 Temperature Pressure (bar) Constr. rmsd 2.97656e+02 1.58961e+01 1.88719e-04 DD step 32162999 load imb.: force 19.8% Step Time Lambda 32163000 643260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13740e+03 1.22942e+04 4.92449e+01 5.37516e+01 -9.10718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53181e+04 -1.53569e+04 -1.26212e+05 3.18889e+04 -9.43233e+04 Temperature Pressure (bar) Constr. rmsd 3.05033e+02 3.48330e+01 2.00840e-04 DD step 32163499 load imb.: force 18.6% Step Time Lambda 32163500 643270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89251e+03 1.24800e+04 3.74108e+01 6.85123e+01 -9.11507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52855e+04 -1.53243e+04 -1.26282e+05 3.15872e+04 -9.46948e+04 Temperature Pressure (bar) Constr. rmsd 3.02147e+02 5.26084e+00 1.84593e-04 DD step 32163999 load imb.: force 20.5% Step Time Lambda 32164000 643280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09443e+03 1.23930e+04 2.36173e+01 6.71187e+01 -9.07942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52854e+04 -1.55021e+04 -1.26004e+05 3.12174e+04 -9.47861e+04 Temperature Pressure (bar) Constr. rmsd 2.98610e+02 -5.70455e+01 1.98729e-04 DD step 32164499 load imb.: force 23.5% Step Time Lambda 32164500 643290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95201e+03 1.22315e+04 3.72578e+01 7.42611e+01 -9.17258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40884e+04 -1.51549e+04 -1.25674e+05 3.12454e+04 -9.44288e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 -5.02776e+01 1.91969e-04 DD step 32164999 load imb.: force 18.2% Step Time Lambda 32165000 643300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89088e+03 1.23570e+04 4.17052e+01 6.16055e+01 -9.10774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48953e+04 -1.52875e+04 -1.25909e+05 3.14318e+04 -9.44772e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 1.15621e+01 1.95794e-04 DD step 32165499 load imb.: force 20.3% Step Time Lambda 32165500 643310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14995e+03 1.22434e+04 4.07567e+01 5.60977e+01 -9.11398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50469e+04 -1.53513e+04 -1.26048e+05 3.11619e+04 -9.48858e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 -1.07823e+02 2.02125e-04 DD step 32165999 load imb.: force 17.3% Step Time Lambda 32166000 643320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02781e+03 1.21894e+04 4.04153e+01 7.20774e+01 -9.03647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51491e+04 -1.53059e+04 -1.25490e+05 3.14145e+04 -9.40755e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 1.20276e+00 2.01542e-04 DD step 32166499 load imb.: force 20.2% Step Time Lambda 32166500 643330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04323e+03 1.22706e+04 3.10184e+01 5.54768e+01 -9.06492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49487e+04 -1.52638e+04 -1.25461e+05 3.17410e+04 -9.37204e+04 Temperature Pressure (bar) Constr. rmsd 3.03618e+02 -3.93907e+01 2.06662e-04 DD step 32166999 load imb.: force 17.0% Step Time Lambda 32167000 643340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05678e+03 1.23727e+04 3.28790e+01 7.09079e+01 -9.06798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51653e+04 -1.54559e+04 -1.25768e+05 3.16954e+04 -9.40724e+04 Temperature Pressure (bar) Constr. rmsd 3.03182e+02 -2.84950e+01 2.01061e-04 DD step 32167499 load imb.: force 21.8% Step Time Lambda 32167500 643350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05738e+03 1.23522e+04 2.86887e+01 7.14167e+01 -9.10859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48561e+04 -1.53193e+04 -1.25752e+05 3.08346e+04 -9.49170e+04 Temperature Pressure (bar) Constr. rmsd 2.94948e+02 1.95483e+00 1.94136e-04 DD step 32167999 load imb.: force 17.3% Step Time Lambda 32168000 643360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09866e+03 1.22631e+04 2.65693e+01 5.88674e+01 -9.11928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44259e+04 -1.53342e+04 -1.25506e+05 3.19238e+04 -9.35819e+04 Temperature Pressure (bar) Constr. rmsd 3.05366e+02 -1.32193e+01 1.99795e-04 DD step 32168499 load imb.: force 21.1% Step Time Lambda 32168500 643370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13428e+03 1.23495e+04 4.08685e+01 5.37333e+01 -9.09664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48538e+04 -1.54515e+04 -1.25693e+05 3.14777e+04 -9.42156e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 -9.34092e+01 1.88839e-04 DD step 32168999 load imb.: force 19.7% Step Time Lambda 32169000 643380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92840e+03 1.21345e+04 3.07613e+01 5.57566e+01 -9.14021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42800e+04 -1.50659e+04 -1.25599e+05 3.13966e+04 -9.42019e+04 Temperature Pressure (bar) Constr. rmsd 3.00324e+02 6.36357e+00 1.97459e-04 DD step 32169499 load imb.: force 17.8% Step Time Lambda 32169500 643390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93777e+03 1.24629e+04 4.09050e+01 8.47639e+01 -9.02294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54240e+04 -1.52818e+04 -1.25409e+05 3.10975e+04 -9.43114e+04 Temperature Pressure (bar) Constr. rmsd 2.97463e+02 5.12684e+01 1.86171e-04 DD step 32169999 load imb.: force 22.8% Step Time Lambda 32170000 643400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10044e+03 1.22878e+04 2.32919e+01 6.32541e+01 -9.06926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51606e+04 -1.52088e+04 -1.25587e+05 3.13755e+04 -9.42117e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 -1.17190e+01 1.90132e-04 DD step 32170499 load imb.: force 17.1% Step Time Lambda 32170500 643410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32276e+03 1.21484e+04 2.19754e+01 6.20798e+01 -9.11135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40943e+04 -1.52785e+04 -1.24931e+05 3.14828e+04 -9.34483e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 -6.35823e+01 2.01996e-04 DD step 32170999 load imb.: force 17.5% Step Time Lambda 32171000 643420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95975e+03 1.24063e+04 1.79266e+01 5.24882e+01 -9.05289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47261e+04 -1.52239e+04 -1.25042e+05 3.18283e+04 -9.32140e+04 Temperature Pressure (bar) Constr. rmsd 3.04453e+02 -1.14900e+02 2.13501e-04 DD step 32171499 load imb.: force 20.4% Step Time Lambda 32171500 643430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98490e+03 1.23404e+04 2.94756e+01 7.03535e+01 -9.05184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49698e+04 -1.52787e+04 -1.25342e+05 3.12262e+04 -9.41156e+04 Temperature Pressure (bar) Constr. rmsd 2.98694e+02 -5.88895e+00 1.96260e-04 DD step 32171999 load imb.: force 17.7% Step Time Lambda 32172000 643440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30712e+03 1.26023e+04 3.47246e+01 5.69240e+01 -9.13729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52218e+04 -1.53781e+04 -1.25972e+05 3.12958e+04 -9.46760e+04 Temperature Pressure (bar) Constr. rmsd 2.99359e+02 3.84221e+01 1.93634e-04 DD step 32172499 load imb.: force 18.5% Step Time Lambda 32172500 643450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08209e+03 1.23749e+04 2.14447e+01 5.25575e+01 -9.05848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55821e+04 -1.52539e+04 -1.25890e+05 3.11722e+04 -9.47176e+04 Temperature Pressure (bar) Constr. rmsd 2.98177e+02 1.06444e+02 1.99483e-04 DD step 32172999 load imb.: force 18.9% Step Time Lambda 32173000 643460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99707e+03 1.22687e+04 2.18337e+01 5.64749e+01 -9.15075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43797e+04 -1.52862e+04 -1.25829e+05 3.16857e+04 -9.41436e+04 Temperature Pressure (bar) Constr. rmsd 3.03090e+02 -2.20226e+01 1.89642e-04 DD step 32173499 load imb.: force 18.8% Step Time Lambda 32173500 643470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97339e+03 1.23489e+04 3.18822e+01 5.76741e+01 -9.11621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47456e+04 -1.52692e+04 -1.25765e+05 3.08825e+04 -9.48825e+04 Temperature Pressure (bar) Constr. rmsd 2.95406e+02 -5.14231e+01 1.97334e-04 DD step 32173999 load imb.: force 18.4% Step Time Lambda 32174000 643480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09221e+03 1.19927e+04 1.88836e+01 4.28246e+01 -9.12649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46844e+04 -1.51950e+04 -1.25998e+05 3.20560e+04 -9.39416e+04 Temperature Pressure (bar) Constr. rmsd 3.06631e+02 5.43638e+01 2.08408e-04 DD step 32174499 load imb.: force 18.3% Step Time Lambda 32174500 643490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96654e+03 1.25038e+04 1.58652e+01 7.31353e+01 -9.02319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55568e+04 -1.53811e+04 -1.25611e+05 3.15457e+04 -9.40648e+04 Temperature Pressure (bar) Constr. rmsd 3.01750e+02 3.64817e+01 1.93308e-04 DD step 32174999 load imb.: force 20.0% Step Time Lambda 32175000 643500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96270e+03 1.22904e+04 2.27635e+01 4.51983e+01 -9.09381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52726e+04 -1.52331e+04 -1.26123e+05 3.08883e+04 -9.52344e+04 Temperature Pressure (bar) Constr. rmsd 2.95462e+02 2.33090e+01 2.05038e-04 DD step 32175499 load imb.: force 17.3% Step Time Lambda 32175500 643510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00707e+03 1.23039e+04 2.10600e+01 5.86006e+01 -9.11649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46498e+04 -1.53685e+04 -1.25792e+05 3.17473e+04 -9.40451e+04 Temperature Pressure (bar) Constr. rmsd 3.03679e+02 -1.16660e+02 2.10377e-04 DD step 32175999 load imb.: force 21.4% Step Time Lambda 32176000 643520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02095e+03 1.21786e+04 2.75233e+01 7.03503e+01 -9.10412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47472e+04 -1.51892e+04 -1.25680e+05 3.14498e+04 -9.42304e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 3.40913e+01 2.00772e-04 DD step 32176499 load imb.: force 20.6% Step Time Lambda 32176500 643530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98499e+03 1.22770e+04 2.36604e+01 4.94993e+01 -9.13400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49938e+04 -1.51969e+04 -1.26196e+05 3.09817e+04 -9.52139e+04 Temperature Pressure (bar) Constr. rmsd 2.96355e+02 5.74519e+01 1.94619e-04 DD step 32176999 load imb.: force 18.0% Step Time Lambda 32177000 643540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01022e+03 1.22556e+04 5.04992e+01 4.29663e+01 -9.11040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49245e+04 -1.52181e+04 -1.25887e+05 3.13263e+04 -9.45609e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 -6.67515e+01 2.07325e-04 DD step 32177499 load imb.: force 18.4% Step Time Lambda 32177500 643550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03746e+03 1.22394e+04 3.68863e+01 7.57261e+01 -9.09216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53403e+04 -1.53003e+04 -1.26173e+05 3.09564e+04 -9.52164e+04 Temperature Pressure (bar) Constr. rmsd 2.96114e+02 -2.91067e+01 1.86965e-04 DD step 32177999 load imb.: force 19.5% Step Time Lambda 32178000 643560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84709e+03 1.24659e+04 2.24048e+01 8.28065e+01 -9.09842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48695e+04 -1.53291e+04 -1.25765e+05 3.10148e+04 -9.47498e+04 Temperature Pressure (bar) Constr. rmsd 2.96672e+02 -7.58633e+01 1.83528e-04 DD step 32178499 load imb.: force 18.1% Step Time Lambda 32178500 643570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92723e+03 1.22913e+04 3.78804e+01 7.49571e+01 -9.15341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48491e+04 -1.51989e+04 -1.26251e+05 3.11577e+04 -9.50931e+04 Temperature Pressure (bar) Constr. rmsd 2.98038e+02 -1.64781e+01 1.89248e-04 DD step 32178999 load imb.: force 21.7% Step Time Lambda 32179000 643580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01233e+03 1.23531e+04 2.49147e+01 4.55409e+01 -9.08836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48480e+04 -1.52869e+04 -1.25583e+05 3.14261e+04 -9.41565e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 -1.57542e+01 1.84035e-04 DD step 32179499 load imb.: force 22.4% Step Time Lambda 32179500 643590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97417e+03 1.24358e+04 1.86005e+01 4.50103e+01 -9.08942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52795e+04 -1.52564e+04 -1.25956e+05 3.10410e+04 -9.49155e+04 Temperature Pressure (bar) Constr. rmsd 2.96923e+02 3.43572e+01 2.00286e-04 DD step 32179999 load imb.: force 19.2% Step Time Lambda 32180000 643600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22868e+03 1.22286e+04 5.58157e+01 8.17064e+01 -9.06028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45085e+04 -1.53442e+04 -1.24861e+05 3.12973e+04 -9.35634e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 -5.40693e+01 1.94469e-04 DD step 32180499 load imb.: force 19.5% Step Time Lambda 32180500 643610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06709e+03 1.25322e+04 2.41305e+01 7.66903e+01 -9.04478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48819e+04 -1.52061e+04 -1.24836e+05 3.14528e+04 -9.33829e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 3.91454e+01 2.00917e-04 DD step 32180999 load imb.: force 18.2% Step Time Lambda 32181000 643620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02916e+03 1.22557e+04 2.31322e+01 6.79524e+01 -9.12357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49491e+04 -1.52232e+04 -1.26032e+05 3.14779e+04 -9.45541e+04 Temperature Pressure (bar) Constr. rmsd 3.01102e+02 3.17697e+01 1.90976e-04 DD step 32181499 load imb.: force 18.4% Step Time Lambda 32181500 643630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08469e+03 1.22858e+04 1.92272e+01 5.18549e+01 -9.06505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48337e+04 -1.52866e+04 -1.25329e+05 3.11182e+04 -9.42110e+04 Temperature Pressure (bar) Constr. rmsd 2.97661e+02 -1.06485e+02 1.90912e-04 DD step 32181999 load imb.: force 22.0% Step Time Lambda 32182000 643640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26888e+03 1.24829e+04 2.59106e+01 6.89316e+01 -9.11615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51406e+04 -1.55717e+04 -1.26027e+05 3.12658e+04 -9.47614e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 -5.84171e+01 1.89409e-04 DD step 32182499 load imb.: force 20.1% Step Time Lambda 32182500 643650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20537e+03 1.21839e+04 4.45629e+01 7.29845e+01 -9.07257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47936e+04 -1.51799e+04 -1.25192e+05 3.16476e+04 -9.35449e+04 Temperature Pressure (bar) Constr. rmsd 3.02724e+02 -2.96894e+01 1.91922e-04 DD step 32182999 load imb.: force 18.6% Step Time Lambda 32183000 643660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04762e+03 1.22192e+04 3.31915e+01 7.43835e+01 -9.09165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47192e+04 -1.52780e+04 -1.25539e+05 3.14971e+04 -9.40423e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 2.17517e+01 2.08293e-04 DD step 32183499 load imb.: force 21.2% Step Time Lambda 32183500 643670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96822e+03 1.22974e+04 4.95752e+01 7.11178e+01 -9.13266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48395e+04 -1.51845e+04 -1.25964e+05 3.13629e+04 -9.46014e+04 Temperature Pressure (bar) Constr. rmsd 3.00001e+02 5.33365e+01 1.90279e-04 DD step 32183999 load imb.: force 19.2% Step Time Lambda 32184000 643680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01863e+03 1.24086e+04 4.08104e+01 7.70153e+01 -9.11108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49727e+04 -1.54078e+04 -1.25946e+05 3.12428e+04 -9.47036e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 9.89175e-01 1.93077e-04 DD step 32184499 load imb.: force 22.6% Step Time Lambda 32184500 643690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13454e+03 1.20759e+04 3.09067e+01 3.80052e+01 -9.10060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44973e+04 -1.52407e+04 -1.25465e+05 3.06723e+04 -9.47924e+04 Temperature Pressure (bar) Constr. rmsd 2.93395e+02 -1.66516e+01 2.01166e-04 DD step 32184999 load imb.: force 17.6% Step Time Lambda 32185000 643700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22779e+03 1.22051e+04 3.65299e+01 8.41750e+01 -9.13812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46556e+04 -1.52836e+04 -1.25767e+05 3.15399e+04 -9.42269e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 -5.07059e+01 2.03395e-04 DD step 32185499 load imb.: force 17.7% Step Time Lambda 32185500 643710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02030e+03 1.22383e+04 3.22841e+01 7.70623e+01 -9.10461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54806e+04 -1.52797e+04 -1.26439e+05 3.12989e+04 -9.51397e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 -4.63449e+01 1.95504e-04 DD step 32185999 load imb.: force 18.4% Step Time Lambda 32186000 643720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06365e+03 1.22804e+04 2.13778e+01 8.24039e+01 -9.09090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51396e+04 -1.54268e+04 -1.26028e+05 3.11181e+04 -9.49094e+04 Temperature Pressure (bar) Constr. rmsd 2.97660e+02 -3.24201e+01 1.94237e-04 DD step 32186499 load imb.: force 18.3% Step Time Lambda 32186500 643730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93239e+03 1.23138e+04 3.30561e+01 9.10520e+01 -9.10914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46082e+04 -1.52249e+04 -1.25554e+05 3.11820e+04 -9.43723e+04 Temperature Pressure (bar) Constr. rmsd 2.98271e+02 -7.46382e+01 2.05363e-04 DD step 32186999 load imb.: force 19.3% Step Time Lambda 32187000 643740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96837e+03 1.23686e+04 3.61426e+01 5.52619e+01 -9.09671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48218e+04 -1.53026e+04 -1.25663e+05 3.15045e+04 -9.41586e+04 Temperature Pressure (bar) Constr. rmsd 3.01356e+02 -4.59509e+01 1.98323e-04 DD step 32187499 load imb.: force 20.5% Step Time Lambda 32187500 643750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17728e+03 1.23973e+04 4.16229e+01 6.07486e+01 -9.05015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56661e+04 -1.55534e+04 -1.26044e+05 3.16277e+04 -9.44163e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 1.26388e+02 2.01561e-04 DD step 32187999 load imb.: force 16.6% Step Time Lambda 32188000 643760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02563e+03 1.23037e+04 3.04698e+01 7.09011e+01 -9.10493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46881e+04 -1.52438e+04 -1.25551e+05 3.13050e+04 -9.42455e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 3.60300e+01 1.94672e-04 DD step 32188499 load imb.: force 19.2% Step Time Lambda 32188500 643770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38498e+03 1.25020e+04 2.43258e+01 6.28495e+01 -9.07791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52338e+04 -1.55237e+04 -1.25562e+05 3.16551e+04 -9.39073e+04 Temperature Pressure (bar) Constr. rmsd 3.02796e+02 -5.25575e+01 1.90698e-04 DD step 32188999 load imb.: force 17.9% Step Time Lambda 32189000 643780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18580e+03 1.22350e+04 2.26081e+01 6.48307e+01 -9.10059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49747e+04 -1.53350e+04 -1.25807e+05 3.15723e+04 -9.42351e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 -6.98151e+01 2.06313e-04 DD step 32189499 load imb.: force 19.3% Step Time Lambda 32189500 643790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11243e+03 1.23756e+04 2.82985e+01 5.22850e+01 -9.05571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48423e+04 -1.53676e+04 -1.25198e+05 3.15771e+04 -9.36214e+04 Temperature Pressure (bar) Constr. rmsd 3.02050e+02 -1.44077e+01 2.05715e-04 DD step 32189999 load imb.: force 17.6% Step Time Lambda 32190000 643800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13911e+03 1.22369e+04 3.47284e+01 6.98164e+01 -9.07140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47662e+04 -1.52865e+04 -1.25286e+05 3.18278e+04 -9.34584e+04 Temperature Pressure (bar) Constr. rmsd 3.04448e+02 -3.24578e+01 1.88997e-04 DD step 32190499 load imb.: force 19.1% Step Time Lambda 32190500 643810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19040e+03 1.23311e+04 2.89279e+01 4.55396e+01 -9.16310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50168e+04 -1.53962e+04 -1.26448e+05 3.13324e+04 -9.51157e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 -3.99107e+01 2.04481e-04 DD step 32190999 load imb.: force 18.5% Step Time Lambda 32191000 643820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93662e+03 1.21833e+04 2.90635e+01 6.36992e+01 -9.09396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45576e+04 -1.51986e+04 -1.25483e+05 3.11527e+04 -9.43305e+04 Temperature Pressure (bar) Constr. rmsd 2.97990e+02 5.62437e+01 1.82703e-04 DD step 32191499 load imb.: force 19.0% Step Time Lambda 32191500 643830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04534e+03 1.23427e+04 4.09032e+01 3.90345e+01 -9.14325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50934e+04 -1.53316e+04 -1.26389e+05 3.13092e+04 -9.50803e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 5.87447e+01 1.93819e-04 DD step 32191999 load imb.: force 21.8% Step Time Lambda 32192000 643840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18545e+03 1.21426e+04 2.01628e+01 6.88935e+01 -9.13380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49366e+04 -1.52294e+04 -1.26087e+05 3.15722e+04 -9.45147e+04 Temperature Pressure (bar) Constr. rmsd 3.02003e+02 -3.67885e+01 1.96173e-04 DD step 32192499 load imb.: force 20.9% Step Time Lambda 32192500 643850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18862e+03 1.21367e+04 1.47210e+01 5.45360e+01 -9.10784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42719e+04 -1.51973e+04 -1.25153e+05 3.14069e+04 -9.37461e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 5.48836e+01 1.89881e-04 DD step 32192999 load imb.: force 16.7% Step Time Lambda 32193000 643860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87263e+03 1.22872e+04 2.78434e+01 5.25570e+01 -9.05522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47414e+04 -1.51843e+04 -1.25238e+05 3.16599e+04 -9.35777e+04 Temperature Pressure (bar) Constr. rmsd 3.02843e+02 1.83668e+01 1.98598e-04 DD step 32193499 load imb.: force 19.1% Step Time Lambda 32193500 643870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06388e+03 1.21548e+04 3.95101e+01 9.32364e+01 -9.13037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38566e+04 -1.50456e+04 -1.24854e+05 3.15522e+04 -9.33023e+04 Temperature Pressure (bar) Constr. rmsd 3.01812e+02 3.12980e+01 1.90222e-04 DD step 32193999 load imb.: force 20.2% Step Time Lambda 32194000 643880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92144e+03 1.22106e+04 3.65105e+01 6.88796e+01 -9.10051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47296e+04 -1.52212e+04 -1.25719e+05 3.11194e+04 -9.45991e+04 Temperature Pressure (bar) Constr. rmsd 2.97673e+02 -6.43435e+01 1.93456e-04 DD step 32194499 load imb.: force 22.4% Step Time Lambda 32194500 643890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99907e+03 1.23237e+04 2.81278e+01 7.18116e+01 -9.05667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49196e+04 -1.52113e+04 -1.25275e+05 3.15527e+04 -9.37222e+04 Temperature Pressure (bar) Constr. rmsd 3.01817e+02 5.61893e+01 1.98951e-04 DD step 32194999 load imb.: force 22.6% Step Time Lambda 32195000 643900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05486e+03 1.23622e+04 3.86201e+01 6.11342e+01 -9.11374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51048e+04 -1.52826e+04 -1.26008e+05 3.24209e+04 -9.35871e+04 Temperature Pressure (bar) Constr. rmsd 3.10121e+02 4.99417e+01 1.92244e-04 DD step 32195499 load imb.: force 19.0% Step Time Lambda 32195500 643910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21483e+03 1.21840e+04 3.74602e+01 5.63781e+01 -9.12126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48402e+04 -1.52213e+04 -1.25781e+05 3.16312e+04 -9.41502e+04 Temperature Pressure (bar) Constr. rmsd 3.02568e+02 1.40849e+01 1.89278e-04 DD step 32195999 load imb.: force 19.7% Step Time Lambda 32196000 643920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99164e+03 1.22286e+04 3.69411e+01 6.44661e+01 -9.12310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42399e+04 -1.52371e+04 -1.25386e+05 3.10709e+04 -9.43155e+04 Temperature Pressure (bar) Constr. rmsd 2.97208e+02 -4.10175e+01 1.87656e-04 DD step 32196499 load imb.: force 19.6% Step Time Lambda 32196500 643930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96368e+03 1.21198e+04 4.17143e+01 6.72156e+01 -9.06449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46787e+04 -1.52621e+04 -1.25393e+05 3.13597e+04 -9.40337e+04 Temperature Pressure (bar) Constr. rmsd 2.99971e+02 -4.92285e+00 1.90204e-04 DD step 32196999 load imb.: force 18.5% Step Time Lambda 32197000 643940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02381e+03 1.21299e+04 3.08106e+01 6.54921e+01 -9.11717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46730e+04 -1.52225e+04 -1.25817e+05 3.11311e+04 -9.46861e+04 Temperature Pressure (bar) Constr. rmsd 2.97784e+02 5.73058e+01 1.89511e-04 DD step 32197499 load imb.: force 23.1% Step Time Lambda 32197500 643950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96076e+03 1.23212e+04 3.89293e+01 8.10793e+01 -9.07542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50725e+04 -1.52308e+04 -1.25655e+05 3.12515e+04 -9.44039e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 1.23871e+01 1.91908e-04 DD step 32197999 load imb.: force 18.2% Step Time Lambda 32198000 643960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07697e+03 1.21908e+04 3.50180e+01 5.65826e+01 -9.13362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48754e+04 -1.51939e+04 -1.26046e+05 3.15952e+04 -9.44509e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 1.28397e+01 1.89717e-04 DD step 32198499 load imb.: force 19.9% Step Time Lambda 32198500 643970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26841e+03 1.20902e+04 5.59841e+01 5.92952e+01 -9.16524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45350e+04 -1.52501e+04 -1.25964e+05 3.15532e+04 -9.44104e+04 Temperature Pressure (bar) Constr. rmsd 3.01821e+02 -4.93261e+01 2.06511e-04 DD step 32198999 load imb.: force 18.7% Step Time Lambda 32199000 643980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13889e+03 1.22993e+04 2.09998e+01 5.88557e+01 -9.09594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48418e+04 -1.54616e+04 -1.25745e+05 3.13809e+04 -9.43637e+04 Temperature Pressure (bar) Constr. rmsd 3.00174e+02 -5.68678e+01 2.03152e-04 DD step 32199499 load imb.: force 19.3% Step Time Lambda 32199500 643990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11621e+03 1.22755e+04 2.40626e+01 6.04145e+01 -9.13323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48897e+04 -1.51893e+04 -1.25935e+05 3.12804e+04 -9.46547e+04 Temperature Pressure (bar) Constr. rmsd 2.99212e+02 -7.97413e+01 1.87946e-04 DD step 32199999 load imb.: force 17.6% Step Time Lambda 32200000 644000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90621e+03 1.22761e+04 3.74936e+01 5.52991e+01 -9.11503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48158e+04 -1.52005e+04 -1.25891e+05 3.14493e+04 -9.44421e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 5.96006e+01 1.96083e-04 DD step 32200499 load imb.: force 18.6% Step Time Lambda 32200500 644010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88253e+03 1.20694e+04 2.71881e+01 6.74701e+01 -9.08881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53008e+04 -1.52036e+04 -1.26346e+05 3.13774e+04 -9.49685e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 -7.44955e+01 1.92970e-04 DD step 32200999 load imb.: force 20.1% Step Time Lambda 32201000 644020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98623e+03 1.22015e+04 3.08086e+01 6.14552e+01 -9.16709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42477e+04 -1.51222e+04 -1.25761e+05 3.05366e+04 -9.52244e+04 Temperature Pressure (bar) Constr. rmsd 2.92097e+02 -4.03286e+01 1.93558e-04 DD step 32201499 load imb.: force 18.0% Step Time Lambda 32201500 644030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35555e+03 1.22725e+04 3.39348e+01 6.13728e+01 -9.07600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58624e+04 -1.54481e+04 -1.26347e+05 3.14984e+04 -9.48487e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 4.30646e+01 2.02605e-04 DD step 32201999 load imb.: force 17.9% Step Time Lambda 32202000 644040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03989e+03 1.21816e+04 2.99332e+01 8.35287e+01 -9.10757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54054e+04 -1.52819e+04 -1.26428e+05 3.14739e+04 -9.49541e+04 Temperature Pressure (bar) Constr. rmsd 3.01063e+02 -5.58208e+01 1.83166e-04 DD step 32202499 load imb.: force 17.5% Step Time Lambda 32202500 644050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11878e+03 1.23861e+04 3.27509e+01 7.57186e+01 -9.12877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49599e+04 -1.52914e+04 -1.25926e+05 3.14687e+04 -9.44570e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 1.55973e+01 2.01661e-04 DD step 32202999 load imb.: force 17.4% Step Time Lambda 32203000 644060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04893e+03 1.22666e+04 3.49980e+01 5.04121e+01 -9.05120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45738e+04 -1.51788e+04 -1.24864e+05 3.10993e+04 -9.37645e+04 Temperature Pressure (bar) Constr. rmsd 2.97480e+02 4.25785e+01 1.89205e-04 DD step 32203499 load imb.: force 20.6% Step Time Lambda 32203500 644070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.65951e+03 1.24199e+04 3.01068e+01 6.63838e+01 -9.09289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54731e+04 -1.51927e+04 -1.26419e+05 3.10485e+04 -9.53703e+04 Temperature Pressure (bar) Constr. rmsd 2.96995e+02 -2.68359e+01 2.00102e-04 DD step 32203999 load imb.: force 19.9% Step Time Lambda 32204000 644080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00302e+03 1.22100e+04 3.64675e+01 9.54967e+01 -9.03468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53271e+04 -1.52452e+04 -1.25574e+05 3.06223e+04 -9.49518e+04 Temperature Pressure (bar) Constr. rmsd 2.92917e+02 5.08860e+01 1.92261e-04 DD step 32204499 load imb.: force 24.6% Step Time Lambda 32204500 644090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09730e+03 1.21028e+04 3.08200e+01 4.86810e+01 -9.13220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49225e+04 -1.53669e+04 -1.26332e+05 3.10678e+04 -9.52640e+04 Temperature Pressure (bar) Constr. rmsd 2.97179e+02 9.40593e+00 1.92919e-04 DD step 32204999 load imb.: force 19.8% Step Time Lambda 32205000 644100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21842e+03 1.21563e+04 2.47415e+01 6.41923e+01 -9.13032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46878e+04 -1.51764e+04 -1.25704e+05 3.10268e+04 -9.46769e+04 Temperature Pressure (bar) Constr. rmsd 2.96787e+02 5.39587e+01 2.01329e-04 DD step 32205499 load imb.: force 19.1% Step Time Lambda 32205500 644110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99056e+03 1.22076e+04 5.44568e+01 7.46986e+01 -9.13201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53752e+04 -1.51824e+04 -1.26550e+05 3.14003e+04 -9.51501e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 6.56497e+00 1.88188e-04 DD step 32205999 load imb.: force 20.3% Step Time Lambda 32206000 644120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03705e+03 1.22233e+04 3.10795e+01 5.38343e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42828e+04 -1.52354e+04 -1.25187e+05 3.15793e+04 -9.36076e+04 Temperature Pressure (bar) Constr. rmsd 3.02071e+02 -2.17324e+01 1.97421e-04 DD step 32206499 load imb.: force 19.8% Step Time Lambda 32206500 644130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06273e+03 1.22357e+04 3.33134e+01 5.17952e+01 -9.11932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45766e+04 -1.52183e+04 -1.25604e+05 3.17617e+04 -9.38428e+04 Temperature Pressure (bar) Constr. rmsd 3.03816e+02 4.25017e+01 2.04879e-04 DD step 32206999 load imb.: force 19.7% Step Time Lambda 32207000 644140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96382e+03 1.22522e+04 2.60044e+01 4.13259e+01 -9.03263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51719e+04 -1.53529e+04 -1.25568e+05 3.20409e+04 -9.35270e+04 Temperature Pressure (bar) Constr. rmsd 3.06486e+02 -2.50981e+01 2.04542e-04 DD step 32207499 load imb.: force 20.2% Step Time Lambda 32207500 644150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16237e+03 1.21780e+04 2.94562e+01 4.93132e+01 -9.07558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48664e+04 -1.52521e+04 -1.25455e+05 3.11346e+04 -9.43206e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 1.33455e+00 1.91176e-04 DD step 32207999 load imb.: force 18.6% Step Time Lambda 32208000 644160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14035e+03 1.22954e+04 3.33583e+01 5.66047e+01 -9.13248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50811e+04 -1.52326e+04 -1.26113e+05 3.10603e+04 -9.50524e+04 Temperature Pressure (bar) Constr. rmsd 2.97107e+02 -3.55504e+01 1.98227e-04 DD step 32208499 load imb.: force 19.6% Step Time Lambda 32208500 644170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00682e+03 1.24302e+04 3.21056e+01 8.30067e+01 -9.10315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51829e+04 -1.52660e+04 -1.25928e+05 3.09700e+04 -9.49582e+04 Temperature Pressure (bar) Constr. rmsd 2.96243e+02 7.44479e+01 1.95645e-04 DD step 32208999 load imb.: force 20.3% Step Time Lambda 32209000 644180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15505e+03 1.21204e+04 3.18941e+01 5.86940e+01 -9.12564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44845e+04 -1.51270e+04 -1.25502e+05 3.08683e+04 -9.46337e+04 Temperature Pressure (bar) Constr. rmsd 2.95270e+02 -1.07859e+02 1.90567e-04 DD step 32209499 load imb.: force 20.2% Step Time Lambda 32209500 644190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16674e+03 1.21614e+04 2.15314e+01 6.28619e+01 -9.07256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54991e+04 -1.53523e+04 -1.26165e+05 3.16760e+04 -9.44885e+04 Temperature Pressure (bar) Constr. rmsd 3.02996e+02 -8.78663e+00 1.99111e-04 DD step 32209999 load imb.: force 18.8% Step Time Lambda 32210000 644200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01412e+03 1.23165e+04 1.50817e+01 7.17597e+01 -9.08937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49599e+04 -1.52510e+04 -1.25687e+05 3.08955e+04 -9.47917e+04 Temperature Pressure (bar) Constr. rmsd 2.95530e+02 2.66589e+01 1.94868e-04 DD step 32210499 load imb.: force 19.9% Step Time Lambda 32210500 644210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05525e+03 1.23710e+04 2.76345e+01 6.68563e+01 -9.11191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45218e+04 -1.52164e+04 -1.25337e+05 3.11642e+04 -9.41723e+04 Temperature Pressure (bar) Constr. rmsd 2.98101e+02 -1.02995e+02 1.82960e-04 DD step 32210999 load imb.: force 18.0% Step Time Lambda 32211000 644220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04939e+03 1.23299e+04 4.29009e+01 5.28412e+01 -9.09678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51207e+04 -1.52373e+04 -1.25851e+05 3.11794e+04 -9.46713e+04 Temperature Pressure (bar) Constr. rmsd 2.98246e+02 2.57940e+01 2.03420e-04 DD step 32211499 load imb.: force 20.3% Step Time Lambda 32211500 644230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99837e+03 1.22228e+04 4.66983e+01 4.94616e+01 -9.09822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43501e+04 -1.52782e+04 -1.25293e+05 3.12243e+04 -9.40689e+04 Temperature Pressure (bar) Constr. rmsd 2.98676e+02 -2.91217e+01 1.86376e-04 DD step 32211999 load imb.: force 22.5% Step Time Lambda 32212000 644240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95363e+03 1.24242e+04 3.45432e+01 5.74718e+01 -9.07608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52254e+04 -1.52470e+04 -1.25763e+05 3.10000e+04 -9.47634e+04 Temperature Pressure (bar) Constr. rmsd 2.96530e+02 -2.48423e+01 1.85827e-04 DD step 32212499 load imb.: force 22.6% Step Time Lambda 32212500 644250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99318e+03 1.21538e+04 4.25623e+01 6.08305e+01 -9.06662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46775e+04 -1.52076e+04 -1.25301e+05 3.15353e+04 -9.37658e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 -6.09365e+01 1.96954e-04 DD step 32212999 load imb.: force 22.1% Step Time Lambda 32213000 644260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04590e+03 1.20607e+04 2.68550e+01 6.54713e+01 -9.10998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48658e+04 -1.50665e+04 -1.25833e+05 3.14392e+04 -9.43939e+04 Temperature Pressure (bar) Constr. rmsd 3.00731e+02 -2.76238e+01 1.87326e-04 DD step 32213499 load imb.: force 21.3% Step Time Lambda 32213500 644270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15021e+03 1.22418e+04 4.21991e+01 7.95147e+01 -9.10974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43584e+04 -1.53099e+04 -1.25252e+05 3.15927e+04 -9.36593e+04 Temperature Pressure (bar) Constr. rmsd 3.02200e+02 8.57581e+01 2.05450e-04 DD step 32213999 load imb.: force 23.1% Step Time Lambda 32214000 644280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94352e+03 1.20851e+04 2.64143e+01 6.27150e+01 -9.11065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44941e+04 -1.51679e+04 -1.25651e+05 3.17482e+04 -9.39026e+04 Temperature Pressure (bar) Constr. rmsd 3.03687e+02 -4.97586e+01 1.98588e-04 DD step 32214499 load imb.: force 18.7% Step Time Lambda 32214500 644290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90893e+03 1.21687e+04 2.40539e+01 9.95856e+01 -9.10505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51092e+04 -1.52682e+04 -1.26227e+05 3.08989e+04 -9.53276e+04 Temperature Pressure (bar) Constr. rmsd 2.95563e+02 -3.62441e+00 1.95668e-04 DD step 32214999 load imb.: force 18.6% Step Time Lambda 32215000 644300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01228e+03 1.20535e+04 2.24569e+01 5.94196e+01 -9.14234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44982e+04 -1.50734e+04 -1.25847e+05 3.13315e+04 -9.45159e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 -6.33017e+01 2.04318e-04 DD step 32215499 load imb.: force 19.3% Step Time Lambda 32215500 644310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22162e+03 1.25172e+04 2.70456e+01 7.07550e+01 -9.11839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52107e+04 -1.54496e+04 -1.26008e+05 3.11928e+04 -9.48147e+04 Temperature Pressure (bar) Constr. rmsd 2.98374e+02 3.89465e+01 1.82951e-04 DD step 32215999 load imb.: force 17.6% Step Time Lambda 32216000 644320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12278e+03 1.22106e+04 2.85257e+01 4.30578e+01 -9.12694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43216e+04 -1.51601e+04 -1.25346e+05 3.14800e+04 -9.38661e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 -2.57634e+01 2.09219e-04 DD step 32216499 load imb.: force 18.2% Step Time Lambda 32216500 644330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09320e+03 1.22507e+04 3.58922e+01 5.87792e+01 -9.10277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46679e+04 -1.52631e+04 -1.25520e+05 3.15877e+04 -9.39325e+04 Temperature Pressure (bar) Constr. rmsd 3.02152e+02 -1.31259e+02 2.03240e-04 DD step 32216999 load imb.: force 20.1% Step Time Lambda 32217000 644340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03003e+03 1.22280e+04 4.22741e+01 4.53097e+01 -9.13642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43170e+04 -1.53235e+04 -1.25659e+05 3.16402e+04 -9.40189e+04 Temperature Pressure (bar) Constr. rmsd 3.02654e+02 -1.12332e+00 1.90943e-04 DD step 32217499 load imb.: force 19.0% Step Time Lambda 32217500 644350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99444e+03 1.23087e+04 3.43769e+01 7.19644e+01 -9.06817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45733e+04 -1.51787e+04 -1.25024e+05 3.11834e+04 -9.38408e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 2.30050e+00 1.98347e-04 DD step 32217999 load imb.: force 18.4% Step Time Lambda 32218000 644360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10668e+03 1.22048e+04 3.60239e+01 5.26094e+01 -9.10936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46669e+04 -1.52985e+04 -1.25659e+05 3.17702e+04 -9.38886e+04 Temperature Pressure (bar) Constr. rmsd 3.03898e+02 1.58913e+01 1.88210e-04 DD step 32218499 load imb.: force 17.9% Step Time Lambda 32218500 644370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89651e+03 1.22423e+04 2.31558e+01 7.12022e+01 -9.04353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50705e+04 -1.52407e+04 -1.25513e+05 3.10575e+04 -9.44559e+04 Temperature Pressure (bar) Constr. rmsd 2.97080e+02 -1.64647e+01 1.97367e-04 DD step 32218999 load imb.: force 18.3% Step Time Lambda 32219000 644380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98344e+03 1.24052e+04 2.56349e+01 8.27024e+01 -9.12981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52911e+04 -1.52827e+04 -1.26375e+05 3.11499e+04 -9.52250e+04 Temperature Pressure (bar) Constr. rmsd 2.97964e+02 5.32059e+00 1.96052e-04 DD step 32219499 load imb.: force 18.2% Step Time Lambda 32219500 644390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00390e+03 1.21087e+04 3.44711e+01 6.30715e+01 -9.07894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43593e+04 -1.52048e+04 -1.25143e+05 3.13600e+04 -9.37833e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 -1.26361e+01 2.02537e-04 DD step 32219999 load imb.: force 17.3% Step Time Lambda 32220000 644400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96654e+03 1.23200e+04 2.30587e+01 5.42147e+01 -9.10398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44525e+04 -1.51782e+04 -1.25307e+05 3.09498e+04 -9.43569e+04 Temperature Pressure (bar) Constr. rmsd 2.96050e+02 1.06960e+02 1.82005e-04 DD step 32220499 load imb.: force 18.9% Step Time Lambda 32220500 644410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02746e+03 1.20521e+04 5.03462e+01 7.31195e+01 -9.05272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40999e+04 -1.50463e+04 -1.24470e+05 3.11846e+04 -9.32858e+04 Temperature Pressure (bar) Constr. rmsd 2.98296e+02 1.68414e+01 1.87920e-04 DD step 32220999 load imb.: force 20.5% Step Time Lambda 32221000 644420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03477e+03 1.24406e+04 2.71404e+01 8.90365e+01 -9.13840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52117e+04 -1.53445e+04 -1.26349e+05 3.15034e+04 -9.48452e+04 Temperature Pressure (bar) Constr. rmsd 3.01345e+02 4.69450e+01 2.07046e-04 DD step 32221499 load imb.: force 20.7% Step Time Lambda 32221500 644430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10913e+03 1.22766e+04 3.42522e+01 6.66357e+01 -9.13718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48000e+04 -1.51997e+04 -1.25885e+05 3.16060e+04 -9.42788e+04 Temperature Pressure (bar) Constr. rmsd 3.02327e+02 7.09523e+01 2.04344e-04 DD step 32221999 load imb.: force 18.5% Step Time Lambda 32222000 644440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90150e+03 1.24484e+04 3.71261e+01 6.26503e+01 -9.09430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53924e+04 -1.51967e+04 -1.26082e+05 3.08481e+04 -9.52344e+04 Temperature Pressure (bar) Constr. rmsd 2.95077e+02 -8.62503e+01 1.86552e-04 DD step 32222499 load imb.: force 23.8% Step Time Lambda 32222500 644450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05572e+03 1.24802e+04 5.67747e+01 7.67767e+01 -9.07196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50025e+04 -1.53258e+04 -1.25378e+05 3.14331e+04 -9.39453e+04 Temperature Pressure (bar) Constr. rmsd 3.00673e+02 -8.36035e+01 1.91800e-04 DD step 32222999 load imb.: force 21.1% Step Time Lambda 32223000 644460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02348e+03 1.22493e+04 4.20559e+01 6.91655e+01 -9.11335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45794e+04 -1.51890e+04 -1.25518e+05 3.17706e+04 -9.37472e+04 Temperature Pressure (bar) Constr. rmsd 3.03901e+02 -3.32529e+01 2.05903e-04 DD step 32223499 load imb.: force 19.7% Step Time Lambda 32223500 644470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89548e+03 1.23598e+04 4.72488e+01 6.67690e+01 -9.11118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50411e+04 -1.52951e+04 -1.26079e+05 3.09950e+04 -9.50836e+04 Temperature Pressure (bar) Constr. rmsd 2.96482e+02 2.48429e+01 1.98955e-04 DD step 32223999 load imb.: force 18.1% Step Time Lambda 32224000 644480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90554e+03 1.24773e+04 2.83328e+01 6.10373e+01 -9.12335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52046e+04 -1.52377e+04 -1.26204e+05 3.11348e+04 -9.50688e+04 Temperature Pressure (bar) Constr. rmsd 2.97820e+02 1.56468e+01 1.91617e-04 DD step 32224499 load imb.: force 22.9% Step Time Lambda 32224500 644490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96812e+03 1.21108e+04 4.62272e+01 6.26534e+01 -9.04101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43184e+04 -1.51268e+04 -1.24667e+05 3.16149e+04 -9.30525e+04 Temperature Pressure (bar) Constr. rmsd 3.02412e+02 -1.56389e+01 1.95279e-04 DD step 32224999 load imb.: force 21.1% Step Time Lambda 32225000 644500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02141e+03 1.21783e+04 4.65288e+01 5.67851e+01 -9.11520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49829e+04 -1.52491e+04 -1.26081e+05 3.15456e+04 -9.45355e+04 Temperature Pressure (bar) Constr. rmsd 3.01749e+02 8.66003e+01 1.93799e-04 DD step 32225499 load imb.: force 23.5% Step Time Lambda 32225500 644510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02638e+03 1.23070e+04 4.31456e+01 5.84218e+01 -9.08418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52627e+04 -1.52752e+04 -1.25945e+05 3.17497e+04 -9.41950e+04 Temperature Pressure (bar) Constr. rmsd 3.03702e+02 4.62075e+01 2.04600e-04 DD step 32225999 load imb.: force 24.8% Step Time Lambda 32226000 644520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87252e+03 1.21599e+04 3.53015e+01 4.44896e+01 -9.16865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47830e+04 -1.50712e+04 -1.26428e+05 3.11761e+04 -9.52523e+04 Temperature Pressure (bar) Constr. rmsd 2.98214e+02 5.58473e+01 1.94110e-04 DD step 32226499 load imb.: force 19.8% Step Time Lambda 32226500 644530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14643e+03 1.25671e+04 5.83934e+01 7.61595e+01 -9.05016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57909e+04 -1.55412e+04 -1.25986e+05 3.15118e+04 -9.44738e+04 Temperature Pressure (bar) Constr. rmsd 3.01426e+02 -7.62778e+01 1.91335e-04 DD step 32226999 load imb.: force 18.7% Step Time Lambda 32227000 644540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08402e+03 1.24886e+04 2.39255e+01 6.09040e+01 -9.09167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46694e+04 -1.53414e+04 -1.25270e+05 3.12468e+04 -9.40231e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 -7.43721e+00 1.89528e-04 DD step 32227499 load imb.: force 19.2% Step Time Lambda 32227500 644550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07082e+03 1.21682e+04 4.71024e+01 5.82555e+01 -9.07794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47127e+04 -1.53350e+04 -1.25483e+05 3.13748e+04 -9.41078e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 5.91149e+01 2.02023e-04 DD step 32227999 load imb.: force 21.1% Step Time Lambda 32228000 644560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12468e+03 1.25879e+04 3.16347e+01 6.35713e+01 -9.10324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51346e+04 -1.53638e+04 -1.25723e+05 3.12230e+04 -9.45000e+04 Temperature Pressure (bar) Constr. rmsd 2.98663e+02 6.64064e+00 2.11794e-04 DD step 32228499 load imb.: force 19.7% Step Time Lambda 32228500 644570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84232e+03 1.20112e+04 3.83204e+01 5.71965e+01 -9.06981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49388e+04 -1.50093e+04 -1.25697e+05 3.14980e+04 -9.41991e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 9.51466e+01 1.90308e-04 DD step 32228999 load imb.: force 19.6% Step Time Lambda 32229000 644580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04293e+03 1.22232e+04 2.27082e+01 8.07119e+01 -9.12626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39579e+04 -1.50684e+04 -1.24919e+05 3.11199e+04 -9.37995e+04 Temperature Pressure (bar) Constr. rmsd 2.97677e+02 -1.41452e+01 1.81968e-04 DD step 32229499 load imb.: force 22.9% Step Time Lambda 32229500 644590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08202e+03 1.23796e+04 4.71811e+01 6.58517e+01 -9.08318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52149e+04 -1.53545e+04 -1.25826e+05 3.19498e+04 -9.38766e+04 Temperature Pressure (bar) Constr. rmsd 3.05615e+02 -2.58658e+01 1.99077e-04 DD step 32229999 load imb.: force 21.4% Step Time Lambda 32230000 644600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02558e+03 1.20279e+04 1.70394e+01 7.51861e+01 -9.08597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45457e+04 -1.51391e+04 -1.25399e+05 3.11739e+04 -9.42249e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 1.20622e+01 1.86877e-04 DD step 32230499 load imb.: force 20.9% Step Time Lambda 32230500 644610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23008e+03 1.24524e+04 5.48534e+01 6.17304e+01 -9.09763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52369e+04 -1.53863e+04 -1.25800e+05 3.12273e+04 -9.45732e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 -4.11833e+00 1.91957e-04 DD step 32230999 load imb.: force 20.0% Step Time Lambda 32231000 644620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08632e+03 1.24148e+04 2.90642e+01 5.39455e+01 -9.13641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55106e+04 -1.55397e+04 -1.26830e+05 3.09739e+04 -9.58564e+04 Temperature Pressure (bar) Constr. rmsd 2.96281e+02 -4.27075e+00 1.91748e-04 DD step 32231499 load imb.: force 19.7% Step Time Lambda 32231500 644630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11536e+03 1.23498e+04 4.54311e+01 7.31716e+01 -9.10731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48379e+04 -1.53545e+04 -1.25682e+05 3.09618e+04 -9.47200e+04 Temperature Pressure (bar) Constr. rmsd 2.96165e+02 1.50065e+01 1.86860e-04 DD step 32231999 load imb.: force 20.1% Step Time Lambda 32232000 644640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15433e+03 1.23309e+04 3.48957e+01 8.70035e+01 -9.05685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53656e+04 -1.52631e+04 -1.25590e+05 3.15078e+04 -9.40823e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 3.97909e+01 1.95809e-04 DD step 32232499 load imb.: force 19.0% Step Time Lambda 32232500 644650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25942e+03 1.22832e+04 3.26288e+01 5.60087e+01 -9.12523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45899e+04 -1.52070e+04 -1.25418e+05 3.15367e+04 -9.38811e+04 Temperature Pressure (bar) Constr. rmsd 3.01664e+02 9.18361e+01 2.03584e-04 DD step 32232999 load imb.: force 16.2% Step Time Lambda 32233000 644660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08080e+03 1.23181e+04 3.85868e+01 6.30749e+01 -9.11520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40711e+04 -1.51809e+04 -1.24903e+05 3.15564e+04 -9.33471e+04 Temperature Pressure (bar) Constr. rmsd 3.01852e+02 -1.00888e+02 1.94309e-04 DD step 32233499 load imb.: force 20.2% Step Time Lambda 32233500 644670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02033e+03 1.25271e+04 2.68192e+01 4.53399e+01 -9.15774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55573e+04 -1.52953e+04 -1.26810e+05 3.19536e+04 -9.48569e+04 Temperature Pressure (bar) Constr. rmsd 3.05651e+02 -8.12428e+00 2.00354e-04 DD step 32233999 load imb.: force 19.6% Step Time Lambda 32234000 644680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05927e+03 1.25330e+04 1.24911e+01 5.14834e+01 -9.14627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52819e+04 -1.53266e+04 -1.26415e+05 3.18849e+04 -9.45301e+04 Temperature Pressure (bar) Constr. rmsd 3.04994e+02 1.52348e+01 2.05804e-04 DD step 32234499 load imb.: force 20.7% Step Time Lambda 32234500 644690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95298e+03 1.21840e+04 1.55365e+01 4.91641e+01 -9.14434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42778e+04 -1.51136e+04 -1.25633e+05 3.15270e+04 -9.41062e+04 Temperature Pressure (bar) Constr. rmsd 3.01571e+02 -7.23931e+01 1.91762e-04 DD step 32234999 load imb.: force 21.8% Step Time Lambda 32235000 644700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09048e+03 1.23286e+04 3.65598e+01 6.87153e+01 -9.11442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45461e+04 -1.53413e+04 -1.25507e+05 3.15034e+04 -9.40038e+04 Temperature Pressure (bar) Constr. rmsd 3.01346e+02 8.91631e+00 1.95859e-04 DD step 32235499 load imb.: force 20.3% Step Time Lambda 32235500 644710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87776e+03 1.20555e+04 4.57614e+01 8.40054e+01 -9.10420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50250e+04 -1.50436e+04 -1.26047e+05 3.14139e+04 -9.46336e+04 Temperature Pressure (bar) Constr. rmsd 3.00490e+02 8.61994e+01 2.00678e-04 DD step 32235999 load imb.: force 16.6% Step Time Lambda 32236000 644720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08303e+03 1.23098e+04 2.55389e+01 7.41175e+01 -9.02713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55807e+04 -1.52261e+04 -1.25586e+05 3.21010e+04 -9.34846e+04 Temperature Pressure (bar) Constr. rmsd 3.07062e+02 3.57166e+01 2.11898e-04 DD step 32236499 load imb.: force 21.2% Step Time Lambda 32236500 644730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05306e+03 1.23184e+04 2.33720e+01 7.13075e+01 -9.07801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43807e+04 -1.52192e+04 -1.24914e+05 3.14710e+04 -9.34429e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 2.86774e+01 1.83447e-04 DD step 32236999 load imb.: force 22.0% Step Time Lambda 32237000 644740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18093e+03 1.21383e+04 2.07279e+01 5.83338e+01 -9.14283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47792e+04 -1.51455e+04 -1.25955e+05 3.17729e+04 -9.41817e+04 Temperature Pressure (bar) Constr. rmsd 3.03924e+02 1.89671e+01 1.99352e-04 DD step 32237499 load imb.: force 18.1% Step Time Lambda 32237500 644750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17143e+03 1.22940e+04 3.58627e+01 5.40694e+01 -9.06717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59724e+04 -1.53382e+04 -1.26427e+05 3.09792e+04 -9.54477e+04 Temperature Pressure (bar) Constr. rmsd 2.96331e+02 8.05508e+01 1.93930e-04 DD step 32237999 load imb.: force 22.4% Step Time Lambda 32238000 644760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12946e+03 1.20857e+04 3.11064e+01 4.93823e+01 -9.15459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49527e+04 -1.51642e+04 -1.26367e+05 3.11731e+04 -9.51941e+04 Temperature Pressure (bar) Constr. rmsd 2.98186e+02 2.58042e+01 1.94453e-04 DD step 32238499 load imb.: force 17.0% Step Time Lambda 32238500 644770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09863e+03 1.21670e+04 3.81654e+01 4.84298e+01 -9.07016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49050e+04 -1.52179e+04 -1.25472e+05 3.14119e+04 -9.40605e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 -6.70405e+00 1.93480e-04 DD step 32238999 load imb.: force 16.8% Step Time Lambda 32239000 644780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91760e+03 1.22156e+04 1.82879e+01 6.37264e+01 -9.12445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47428e+04 -1.52438e+04 -1.26016e+05 3.12204e+04 -9.47954e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 -2.73263e+01 1.94434e-04 DD step 32239499 load imb.: force 19.8% Step Time Lambda 32239500 644790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16412e+03 1.26038e+04 3.95764e+01 7.40368e+01 -9.14661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51745e+04 -1.54846e+04 -1.26244e+05 3.15095e+04 -9.47342e+04 Temperature Pressure (bar) Constr. rmsd 3.01403e+02 5.32728e+00 1.96612e-04 DD step 32239999 load imb.: force 19.3% Step Time Lambda 32240000 644800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98845e+03 1.22488e+04 4.87226e+01 4.77054e+01 -9.06447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47271e+04 -1.52303e+04 -1.25268e+05 3.17739e+04 -9.34945e+04 Temperature Pressure (bar) Constr. rmsd 3.03933e+02 -5.88621e+01 2.06590e-04 DD step 32240499 load imb.: force 19.6% Step Time Lambda 32240500 644810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95555e+03 1.23768e+04 4.87429e+01 6.70259e+01 -9.12750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52351e+04 -1.52984e+04 -1.26360e+05 3.10821e+04 -9.52784e+04 Temperature Pressure (bar) Constr. rmsd 2.97315e+02 1.80641e+01 2.02564e-04 DD step 32240999 load imb.: force 18.3% Step Time Lambda 32241000 644820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20478e+03 1.22086e+04 5.29220e+01 5.40396e+01 -9.12131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44138e+04 -1.53345e+04 -1.25441e+05 3.11401e+04 -9.43009e+04 Temperature Pressure (bar) Constr. rmsd 2.97870e+02 -1.00991e+02 1.88586e-04 DD step 32241499 load imb.: force 22.0% Step Time Lambda 32241500 644830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06808e+03 1.22810e+04 3.35506e+01 4.32875e+01 -9.06838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52735e+04 -1.52962e+04 -1.25828e+05 3.12524e+04 -9.45752e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 -2.23728e+01 1.93293e-04 DD step 32241999 load imb.: force 22.0% Step Time Lambda 32242000 644840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94161e+03 1.21504e+04 4.67788e+01 4.70606e+01 -9.06075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50602e+04 -1.52411e+04 -1.25723e+05 3.14453e+04 -9.42776e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 -1.65995e+01 2.01442e-04 DD step 32242499 load imb.: force 18.0% Step Time Lambda 32242500 644850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17248e+03 1.23891e+04 3.25040e+01 6.99647e+01 -9.06736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51816e+04 -1.53560e+04 -1.25547e+05 3.13066e+04 -9.42405e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 -2.17538e+00 1.86859e-04 DD step 32242999 load imb.: force 20.2% Step Time Lambda 32243000 644860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02874e+03 1.24650e+04 4.07660e+01 7.22027e+01 -9.06795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52314e+04 -1.53999e+04 -1.25704e+05 3.16012e+04 -9.41029e+04 Temperature Pressure (bar) Constr. rmsd 3.02281e+02 -3.90957e+01 1.88296e-04 DD step 32243499 load imb.: force 18.9% Step Time Lambda 32243500 644870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09788e+03 1.24506e+04 4.05245e+01 6.23088e+01 -9.08485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54686e+04 -1.52997e+04 -1.25966e+05 3.15958e+04 -9.43698e+04 Temperature Pressure (bar) Constr. rmsd 3.02229e+02 5.25053e+01 1.97640e-04 DD step 32243999 load imb.: force 21.0% Step Time Lambda 32244000 644880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12561e+03 1.23528e+04 2.80473e+01 5.41731e+01 -9.05016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56272e+04 -1.53572e+04 -1.25925e+05 3.13153e+04 -9.46102e+04 Temperature Pressure (bar) Constr. rmsd 2.99546e+02 1.88479e+01 1.92341e-04 DD step 32244499 load imb.: force 18.2% Step Time Lambda 32244500 644890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06444e+03 1.23193e+04 3.17056e+01 5.40084e+01 -9.08051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55933e+04 -1.53490e+04 -1.26278e+05 3.12578e+04 -9.50201e+04 Temperature Pressure (bar) Constr. rmsd 2.98996e+02 1.15907e+02 1.89041e-04 DD step 32244999 load imb.: force 19.0% Step Time Lambda 32245000 644900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13072e+03 1.21556e+04 2.45485e+01 6.42689e+01 -9.12409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44124e+04 -1.53102e+04 -1.25588e+05 3.17731e+04 -9.38153e+04 Temperature Pressure (bar) Constr. rmsd 3.03925e+02 5.13906e+00 1.96852e-04 DD step 32245499 load imb.: force 17.9% Step Time Lambda 32245500 644910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05244e+03 1.24220e+04 3.56932e+01 6.84531e+01 -9.08717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44965e+04 -1.52832e+04 -1.25073e+05 3.16460e+04 -9.34269e+04 Temperature Pressure (bar) Constr. rmsd 3.02710e+02 9.01927e+00 2.02829e-04 DD step 32245999 load imb.: force 19.9% Step Time Lambda 32246000 644920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19133e+03 1.23315e+04 3.29027e+01 5.61950e+01 -9.13066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45914e+04 -1.52925e+04 -1.25579e+05 3.13949e+04 -9.41837e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 -2.64445e+01 1.94429e-04 DD step 32246499 load imb.: force 19.4% Step Time Lambda 32246500 644930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03155e+03 1.20903e+04 2.99565e+01 6.20889e+01 -9.06658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49650e+04 -1.52683e+04 -1.25685e+05 3.13317e+04 -9.43535e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 9.43066e+00 1.99461e-04 DD step 32246999 load imb.: force 20.5% Step Time Lambda 32247000 644940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15438e+03 1.19577e+04 3.64437e+01 5.74103e+01 -9.08911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44338e+04 -1.52085e+04 -1.25328e+05 3.15895e+04 -9.37380e+04 Temperature Pressure (bar) Constr. rmsd 3.02169e+02 1.64861e+01 2.06511e-04 DD step 32247499 load imb.: force 19.4% Step Time Lambda 32247500 644950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82527e+03 1.21588e+04 2.61921e+01 5.15167e+01 -9.08198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43371e+04 -1.50208e+04 -1.25116e+05 3.06843e+04 -9.44317e+04 Temperature Pressure (bar) Constr. rmsd 2.93510e+02 -4.48726e+01 1.97974e-04 DD step 32247999 load imb.: force 19.7% Step Time Lambda 32248000 644960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10371e+03 1.23850e+04 5.12411e+01 6.63197e+01 -9.07802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52614e+04 -1.53230e+04 -1.25758e+05 3.16531e+04 -9.41052e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 9.63855e+01 1.88868e-04 DD step 32248499 load imb.: force 18.9% Step Time Lambda 32248500 644970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05750e+03 1.21542e+04 2.74086e+01 5.65514e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47572e+04 -1.53632e+04 -1.26092e+05 3.15576e+04 -9.45344e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 -5.50913e+01 1.88325e-04 DD step 32248999 load imb.: force 18.0% Step Time Lambda 32249000 644980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97937e+03 1.22404e+04 3.66184e+01 6.14482e+01 -9.10480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47136e+04 -1.50303e+04 -1.25474e+05 3.11314e+04 -9.43427e+04 Temperature Pressure (bar) Constr. rmsd 2.97787e+02 3.04006e+01 1.98943e-04 DD step 32249499 load imb.: force 20.2% Step Time Lambda 32249500 644990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15868e+03 1.19556e+04 4.25633e+01 6.34963e+01 -9.08911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46573e+04 -1.52522e+04 -1.25580e+05 3.15489e+04 -9.40314e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 1.81064e+01 2.07547e-04 DD step 32249999 load imb.: force 15.8% Step Time Lambda 32250000 645000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03931e+03 1.22413e+04 5.22810e+01 4.14700e+01 -9.15950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47901e+04 -1.52782e+04 -1.26289e+05 3.15875e+04 -9.47014e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 -6.85811e+01 2.03904e-04 DD step 32250499 load imb.: force 20.0% Step Time Lambda 32250500 645010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11558e+03 1.22502e+04 4.38253e+01 5.41786e+01 -9.13270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46788e+04 -1.52691e+04 -1.25811e+05 3.10430e+04 -9.47681e+04 Temperature Pressure (bar) Constr. rmsd 2.96942e+02 2.53054e+01 1.86912e-04 DD step 32250999 load imb.: force 19.4% Step Time Lambda 32251000 645020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09241e+03 1.21609e+04 3.74650e+01 4.01828e+01 -9.12991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50587e+04 -1.52571e+04 -1.26284e+05 3.08462e+04 -9.54377e+04 Temperature Pressure (bar) Constr. rmsd 2.95059e+02 5.61920e+00 1.99530e-04 DD step 32251499 load imb.: force 18.9% Step Time Lambda 32251500 645030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06024e+03 1.21079e+04 3.22674e+01 5.17400e+01 -9.07502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43291e+04 -1.50854e+04 -1.24913e+05 3.11830e+04 -9.37296e+04 Temperature Pressure (bar) Constr. rmsd 2.98280e+02 4.20351e+01 1.90879e-04 DD step 32251999 load imb.: force 18.2% Step Time Lambda 32252000 645040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08461e+03 1.21078e+04 4.43459e+01 5.61566e+01 -9.13902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49132e+04 -1.51991e+04 -1.26210e+05 3.14197e+04 -9.47899e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 4.51757e+01 1.95646e-04 DD step 32252499 load imb.: force 18.3% Step Time Lambda 32252500 645050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13182e+03 1.23244e+04 4.57788e+01 5.16927e+01 -9.11949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51689e+04 -1.53317e+04 -1.26142e+05 3.15907e+04 -9.45511e+04 Temperature Pressure (bar) Constr. rmsd 3.02181e+02 1.35351e+01 2.06457e-04 DD step 32252999 load imb.: force 18.2% Step Time Lambda 32253000 645060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08447e+03 1.23407e+04 3.22180e+01 5.41689e+01 -9.09188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58674e+04 -1.54258e+04 -1.26700e+05 3.15250e+04 -9.51755e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 1.06699e+02 1.86510e-04 DD step 32253499 load imb.: force 20.8% Step Time Lambda 32253500 645070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12378e+03 1.22626e+04 3.03003e+01 7.28162e+01 -9.10166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45578e+04 -1.53835e+04 -1.25468e+05 3.11647e+04 -9.43037e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 -2.47071e+01 2.07855e-04 DD step 32253999 load imb.: force 17.8% Step Time Lambda 32254000 645080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85663e+03 1.22617e+04 2.88196e+01 6.05734e+01 -9.11307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48850e+04 -1.51174e+04 -1.25925e+05 3.14592e+04 -9.44663e+04 Temperature Pressure (bar) Constr. rmsd 3.00922e+02 3.86278e+01 1.95089e-04 DD step 32254499 load imb.: force 20.3% Step Time Lambda 32254500 645090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15764e+03 1.22173e+04 4.18991e+01 6.08545e+01 -9.15420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46934e+04 -1.53022e+04 -1.26060e+05 3.14882e+04 -9.45718e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 -4.15924e+01 1.95308e-04 DD step 32254999 load imb.: force 19.8% Step Time Lambda 32255000 645100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22849e+03 1.21330e+04 4.59383e+01 4.85796e+01 -9.16302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46568e+04 -1.54262e+04 -1.26257e+05 3.17202e+04 -9.45371e+04 Temperature Pressure (bar) Constr. rmsd 3.03419e+02 -7.66444e+01 1.88507e-04 DD step 32255499 load imb.: force 18.8% Step Time Lambda 32255500 645110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92163e+03 1.20283e+04 4.43427e+01 6.08726e+01 -9.15884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44698e+04 -1.52422e+04 -1.26245e+05 3.17366e+04 -9.45086e+04 Temperature Pressure (bar) Constr. rmsd 3.03576e+02 -2.40998e-01 2.04053e-04 DD step 32255999 load imb.: force 19.7% Step Time Lambda 32256000 645120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15938e+03 1.22922e+04 4.35470e+01 6.20058e+01 -9.11534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52652e+04 -1.55136e+04 -1.26375e+05 3.12064e+04 -9.51687e+04 Temperature Pressure (bar) Constr. rmsd 2.98504e+02 -1.43468e+01 1.95675e-04 DD step 32256499 load imb.: force 19.9% Step Time Lambda 32256500 645130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06657e+03 1.20953e+04 4.40991e+01 8.23603e+01 -9.13742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43060e+04 -1.52185e+04 -1.25610e+05 3.18823e+04 -9.37281e+04 Temperature Pressure (bar) Constr. rmsd 3.04969e+02 -3.05297e+01 2.01010e-04 DD step 32256999 load imb.: force 17.4% Step Time Lambda 32257000 645140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92420e+03 1.24534e+04 2.92458e+01 6.63378e+01 -9.05122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51934e+04 -1.52937e+04 -1.25526e+05 3.14276e+04 -9.40985e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 -2.00244e+01 1.95947e-04 DD step 32257499 load imb.: force 18.7% Step Time Lambda 32257500 645150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99483e+03 1.22203e+04 4.01469e+01 7.36242e+01 -9.06765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48050e+04 -1.52333e+04 -1.25386e+05 3.19336e+04 -9.34523e+04 Temperature Pressure (bar) Constr. rmsd 3.05460e+02 4.34090e+01 2.04547e-04 DD step 32257999 load imb.: force 19.1% Step Time Lambda 32258000 645160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21754e+03 1.22735e+04 3.87418e+01 4.11439e+01 -9.09358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50306e+04 -1.54151e+04 -1.25811e+05 3.14572e+04 -9.43534e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 3.94782e+01 2.10650e-04 DD step 32258499 load imb.: force 23.9% Step Time Lambda 32258500 645170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10786e+03 1.21472e+04 3.91337e+01 5.32778e+01 -9.08661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45182e+04 -1.52096e+04 -1.25246e+05 3.11562e+04 -9.40902e+04 Temperature Pressure (bar) Constr. rmsd 2.98024e+02 -5.42195e+01 2.00847e-04 DD step 32258999 load imb.: force 19.4% Step Time Lambda 32259000 645180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05313e+03 1.22188e+04 3.93386e+01 7.45378e+01 -9.13382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51942e+04 -1.52624e+04 -1.26409e+05 3.15404e+04 -9.48686e+04 Temperature Pressure (bar) Constr. rmsd 3.01699e+02 -5.28875e+01 2.01962e-04 DD step 32259499 load imb.: force 20.7% Step Time Lambda 32259500 645190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99968e+03 1.23070e+04 3.89136e+01 7.60145e+01 -9.09463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52920e+04 -1.53608e+04 -1.26178e+05 3.11091e+04 -9.50684e+04 Temperature Pressure (bar) Constr. rmsd 2.97574e+02 -1.10128e+01 1.91112e-04 DD step 32259999 load imb.: force 17.6% Step Time Lambda 32260000 645200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99811e+03 1.21000e+04 4.26356e+01 6.84483e+01 -9.13888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50864e+04 -1.51482e+04 -1.26414e+05 3.16761e+04 -9.47381e+04 Temperature Pressure (bar) Constr. rmsd 3.02997e+02 1.37709e+01 1.98522e-04 DD step 32260499 load imb.: force 19.0% Step Time Lambda 32260500 645210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00722e+03 1.21666e+04 5.66720e+01 5.32398e+01 -9.09322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47682e+04 -1.52644e+04 -1.25681e+05 3.11767e+04 -9.45043e+04 Temperature Pressure (bar) Constr. rmsd 2.98220e+02 -1.26139e+01 2.00480e-04 DD step 32260999 load imb.: force 19.7% Step Time Lambda 32261000 645220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83558e+03 1.22437e+04 4.48253e+01 6.59124e+01 -9.09385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50343e+04 -1.52146e+04 -1.25997e+05 3.14977e+04 -9.44996e+04 Temperature Pressure (bar) Constr. rmsd 3.01291e+02 4.86928e+01 2.03773e-04 DD step 32261499 load imb.: force 20.9% Step Time Lambda 32261500 645230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02590e+03 1.23306e+04 4.47645e+01 7.07729e+01 -9.15533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50224e+04 -1.53204e+04 -1.26424e+05 3.09024e+04 -9.55216e+04 Temperature Pressure (bar) Constr. rmsd 2.95597e+02 7.79334e+00 2.00162e-04 DD step 32261999 load imb.: force 16.8% Step Time Lambda 32262000 645240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96609e+03 1.22716e+04 5.57432e+01 5.47029e+01 -9.11417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48759e+04 -1.54248e+04 -1.26094e+05 3.11642e+04 -9.49300e+04 Temperature Pressure (bar) Constr. rmsd 2.98101e+02 3.23375e+01 1.98982e-04 DD step 32262499 load imb.: force 18.2% Step Time Lambda 32262500 645250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99208e+03 1.22961e+04 3.87402e+01 6.58059e+01 -9.11348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51331e+04 -1.52857e+04 -1.26161e+05 3.16356e+04 -9.45253e+04 Temperature Pressure (bar) Constr. rmsd 3.02610e+02 1.51790e+01 1.92951e-04 DD step 32262999 load imb.: force 23.4% Step Time Lambda 32263000 645260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99529e+03 1.23205e+04 4.15310e+01 5.09704e+01 -9.14779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50709e+04 -1.52546e+04 -1.26395e+05 3.15093e+04 -9.48859e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 -9.70691e+00 1.93346e-04 DD step 32263499 load imb.: force 16.4% Step Time Lambda 32263500 645270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05023e+03 1.22880e+04 4.79790e+01 5.64035e+01 -9.04698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50821e+04 -1.52724e+04 -1.25382e+05 3.17271e+04 -9.36546e+04 Temperature Pressure (bar) Constr. rmsd 3.03485e+02 2.69340e+00 1.93539e-04 DD step 32263999 load imb.: force 20.0% Step Time Lambda 32264000 645280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94132e+03 1.21686e+04 3.29263e+01 6.26883e+01 -9.08725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48677e+04 -1.52284e+04 -1.25763e+05 3.16043e+04 -9.41588e+04 Temperature Pressure (bar) Constr. rmsd 3.02310e+02 4.06562e+01 2.08608e-04 DD step 32264499 load imb.: force 16.6% Step Time Lambda 32264500 645290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06056e+03 1.20945e+04 4.48269e+01 5.56570e+01 -9.09597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41719e+04 -1.51641e+04 -1.25040e+05 3.09678e+04 -9.40724e+04 Temperature Pressure (bar) Constr. rmsd 2.96222e+02 -1.57424e+01 1.91685e-04 DD step 32264999 load imb.: force 18.2% Step Time Lambda 32265000 645300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11396e+03 1.21555e+04 4.30345e+01 7.75157e+01 -9.09865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49366e+04 -1.53427e+04 -1.25876e+05 3.15109e+04 -9.43648e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 1.57825e+01 1.92297e-04 DD step 32265499 load imb.: force 18.4% Step Time Lambda 32265500 645310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14052e+03 1.22084e+04 3.96071e+01 7.70098e+01 -9.12804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48685e+04 -1.53443e+04 -1.26028e+05 3.13276e+04 -9.47000e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 2.60337e+00 1.96375e-04 DD step 32265999 load imb.: force 18.7% Step Time Lambda 32266000 645320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01898e+03 1.21820e+04 2.77507e+01 5.24243e+01 -9.13587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49698e+04 -1.53091e+04 -1.26357e+05 3.18518e+04 -9.45047e+04 Temperature Pressure (bar) Constr. rmsd 3.04678e+02 -1.48910e+01 1.94087e-04 DD step 32266499 load imb.: force 18.0% Step Time Lambda 32266500 645330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27421e+03 1.22682e+04 4.84192e+01 5.83442e+01 -9.10167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50792e+04 -1.53587e+04 -1.25805e+05 3.14113e+04 -9.43941e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 5.28062e+01 1.75960e-04 DD step 32266999 load imb.: force 18.3% Step Time Lambda 32267000 645340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03528e+03 1.21219e+04 4.47429e+01 8.43841e+01 -9.11364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43425e+04 -1.52957e+04 -1.25488e+05 3.12350e+04 -9.42531e+04 Temperature Pressure (bar) Constr. rmsd 2.98778e+02 -4.12708e+01 1.84182e-04 DD step 32267499 load imb.: force 19.3% Step Time Lambda 32267500 645350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17172e+03 1.23524e+04 6.64042e+01 7.35028e+01 -9.13827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50876e+04 -1.54017e+04 -1.26208e+05 3.11218e+04 -9.50860e+04 Temperature Pressure (bar) Constr. rmsd 2.97696e+02 1.33280e+01 1.87901e-04 DD step 32267999 load imb.: force 19.7% Step Time Lambda 32268000 645360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12652e+03 1.21005e+04 5.11096e+01 3.60621e+01 -9.08942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44939e+04 -1.51411e+04 -1.25215e+05 3.15527e+04 -9.36624e+04 Temperature Pressure (bar) Constr. rmsd 3.01816e+02 -5.16209e+00 1.87302e-04 DD step 32268499 load imb.: force 19.8% Step Time Lambda 32268500 645370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16920e+03 1.22434e+04 4.55095e+01 6.99534e+01 -9.07178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49334e+04 -1.53865e+04 -1.25510e+05 3.17104e+04 -9.37992e+04 Temperature Pressure (bar) Constr. rmsd 3.03326e+02 1.44510e+01 2.01041e-04 DD step 32268999 load imb.: force 19.1% Step Time Lambda 32269000 645380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05474e+03 1.24475e+04 3.71362e+01 5.71751e+01 -9.15920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45975e+04 -1.53610e+04 -1.25954e+05 3.15981e+04 -9.43559e+04 Temperature Pressure (bar) Constr. rmsd 3.02251e+02 -8.96917e+00 1.93248e-04 DD step 32269499 load imb.: force 19.8% Step Time Lambda 32269500 645390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94842e+03 1.22628e+04 3.70919e+01 8.74901e+01 -9.01818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53026e+04 -1.53077e+04 -1.25456e+05 3.15558e+04 -9.39006e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 9.24477e+01 2.02589e-04 DD step 32269999 load imb.: force 16.9% Step Time Lambda 32270000 645400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01707e+03 1.23802e+04 4.23798e+01 6.44668e+01 -9.09257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46376e+04 -1.53155e+04 -1.25375e+05 3.16021e+04 -9.37725e+04 Temperature Pressure (bar) Constr. rmsd 3.02290e+02 6.31810e+00 1.98372e-04 DD step 32270499 load imb.: force 17.1% Step Time Lambda 32270500 645410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94594e+03 1.22647e+04 4.07414e+01 6.92386e+01 -9.10356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47158e+04 -1.52744e+04 -1.25705e+05 3.11357e+04 -9.45695e+04 Temperature Pressure (bar) Constr. rmsd 2.97829e+02 2.02781e+01 1.89756e-04 DD step 32270999 load imb.: force 20.9% Step Time Lambda 32271000 645420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91805e+03 1.20068e+04 4.84827e+01 6.01801e+01 -9.12955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48989e+04 -1.51183e+04 -1.26279e+05 3.15994e+04 -9.46798e+04 Temperature Pressure (bar) Constr. rmsd 3.02263e+02 4.22485e+01 2.05265e-04 DD step 32271499 load imb.: force 19.0% Step Time Lambda 32271500 645430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91761e+03 1.22620e+04 4.06827e+01 5.26630e+01 -9.06505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47608e+04 -1.52924e+04 -1.25431e+05 3.12575e+04 -9.41731e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 -8.40943e+01 1.95333e-04 DD step 32271999 load imb.: force 21.7% Step Time Lambda 32272000 645440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10998e+03 1.22112e+04 4.49036e+01 8.28440e+01 -9.14621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46003e+04 -1.53424e+04 -1.25956e+05 3.16110e+04 -9.43448e+04 Temperature Pressure (bar) Constr. rmsd 3.02375e+02 1.40442e+01 1.92932e-04 DD step 32272499 load imb.: force 16.8% Step Time Lambda 32272500 645450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01819e+03 1.22815e+04 3.79499e+01 5.73491e+01 -9.09076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51380e+04 -1.53351e+04 -1.25986e+05 3.17346e+04 -9.42511e+04 Temperature Pressure (bar) Constr. rmsd 3.03557e+02 1.54026e+01 1.91170e-04 DD step 32272999 load imb.: force 20.5% Step Time Lambda 32273000 645460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93870e+03 1.21937e+04 3.45635e+01 5.74485e+01 -9.10545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45693e+04 -1.51870e+04 -1.25586e+05 3.15421e+04 -9.40443e+04 Temperature Pressure (bar) Constr. rmsd 3.01716e+02 -2.81249e+01 1.92966e-04 DD step 32273499 load imb.: force 17.7% Step Time Lambda 32273500 645470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90028e+03 1.23937e+04 3.37590e+01 8.14621e+01 -9.12260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45575e+04 -1.51574e+04 -1.25532e+05 3.14579e+04 -9.40737e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 2.37360e+01 1.92345e-04 DD step 32273999 load imb.: force 21.0% Step Time Lambda 32274000 645480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04533e+03 1.24474e+04 3.87208e+01 4.39209e+01 -9.06482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53044e+04 -1.52988e+04 -1.25676e+05 3.15607e+04 -9.41154e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 4.00017e+01 1.85477e-04 DD step 32274499 load imb.: force 21.7% Step Time Lambda 32274500 645490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20739e+03 1.21831e+04 4.70210e+01 5.73876e+01 -9.08721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50626e+04 -1.52102e+04 -1.25650e+05 3.16916e+04 -9.39585e+04 Temperature Pressure (bar) Constr. rmsd 3.03145e+02 6.36961e+01 1.97101e-04 DD step 32274999 load imb.: force 18.4% Step Time Lambda 32275000 645500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97910e+03 1.22874e+04 3.51404e+01 7.61955e+01 -9.13799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45769e+04 -1.52658e+04 -1.25845e+05 3.11382e+04 -9.47065e+04 Temperature Pressure (bar) Constr. rmsd 2.97852e+02 2.03735e+01 1.99404e-04 DD step 32275499 load imb.: force 17.2% Step Time Lambda 32275500 645510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99849e+03 1.22909e+04 2.75762e+01 5.49506e+01 -9.08028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42189e+04 -1.51976e+04 -1.24847e+05 3.12344e+04 -9.36131e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 -6.45420e+00 1.94226e-04 DD step 32275999 load imb.: force 18.9% Step Time Lambda 32276000 645520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10860e+03 1.24002e+04 2.18891e+01 8.31492e+01 -9.10954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48639e+04 -1.52962e+04 -1.25642e+05 3.14809e+04 -9.41608e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 7.72826e+01 2.00878e-04 DD step 32276499 load imb.: force 18.3% Step Time Lambda 32276500 645530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17922e+03 1.21097e+04 3.08840e+01 5.48064e+01 -9.08562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44023e+04 -1.51991e+04 -1.25083e+05 3.11290e+04 -9.39539e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 8.11544e+01 2.04378e-04 DD step 32276999 load imb.: force 18.7% Step Time Lambda 32277000 645540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09891e+03 1.21365e+04 4.66919e+01 6.03444e+01 -9.10604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50365e+04 -1.52283e+04 -1.25983e+05 3.16303e+04 -9.43525e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 -6.04554e+01 1.92645e-04 DD step 32277499 load imb.: force 18.1% Step Time Lambda 32277500 645550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05899e+03 1.22788e+04 6.77250e+01 6.16452e+01 -9.10110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47293e+04 -1.52811e+04 -1.25554e+05 3.14559e+04 -9.40984e+04 Temperature Pressure (bar) Constr. rmsd 3.00891e+02 -1.46673e+01 1.87133e-04 DD step 32277999 load imb.: force 17.8% Step Time Lambda 32278000 645560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22575e+03 1.24193e+04 4.04306e+01 6.07273e+01 -9.13655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49151e+04 -1.52119e+04 -1.25746e+05 3.12851e+04 -9.44613e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 -1.89129e+01 1.96827e-04 DD step 32278499 load imb.: force 19.1% Step Time Lambda 32278500 645570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09012e+03 1.22176e+04 4.45421e+01 4.45885e+01 -9.06182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49026e+04 -1.52989e+04 -1.25423e+05 3.15635e+04 -9.38593e+04 Temperature Pressure (bar) Constr. rmsd 3.01920e+02 -1.43264e+01 2.01956e-04 DD step 32278999 load imb.: force 19.2% Step Time Lambda 32279000 645580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86603e+03 1.23461e+04 3.98518e+01 7.76407e+01 -9.07201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54117e+04 -1.53779e+04 -1.26180e+05 3.12539e+04 -9.49262e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 4.14678e+01 1.96153e-04 DD step 32279499 load imb.: force 20.1% Step Time Lambda 32279500 645590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88930e+03 1.21619e+04 2.32351e+01 6.07412e+01 -9.09730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49154e+04 -1.52271e+04 -1.25980e+05 3.14566e+04 -9.45238e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 3.91122e+01 1.94959e-04 DD step 32279999 load imb.: force 17.5% Step Time Lambda 32280000 645600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05179e+03 1.21870e+04 3.38742e+01 5.18390e+01 -9.10934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46575e+04 -1.51079e+04 -1.25534e+05 3.11639e+04 -9.43705e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 -2.20055e-01 1.87293e-04 DD step 32280499 load imb.: force 18.2% Step Time Lambda 32280500 645610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95318e+03 1.21932e+04 3.48136e+01 8.37220e+01 -9.08394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44922e+04 -1.50832e+04 -1.25150e+05 3.13822e+04 -9.37677e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 1.22731e+01 1.92449e-04 DD step 32280999 load imb.: force 19.1% Step Time Lambda 32281000 645620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03209e+03 1.20723e+04 3.03411e+01 5.49602e+01 -9.11759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45764e+04 -1.52297e+04 -1.25792e+05 3.09931e+04 -9.47992e+04 Temperature Pressure (bar) Constr. rmsd 2.96464e+02 -8.88505e+01 1.95084e-04 DD step 32281499 load imb.: force 18.9% Step Time Lambda 32281500 645630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02846e+03 1.22479e+04 4.52631e+01 7.39273e+01 -9.11073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52941e+04 -1.52189e+04 -1.26225e+05 3.12506e+04 -9.49741e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 7.48313e+00 1.97323e-04 DD step 32281999 load imb.: force 17.7% Step Time Lambda 32282000 645640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10117e+03 1.24814e+04 3.46445e+01 3.85571e+01 -9.06428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53642e+04 -1.53061e+04 -1.25657e+05 3.11906e+04 -9.44668e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 -9.46457e+00 1.91767e-04 DD step 32282499 load imb.: force 19.9% Step Time Lambda 32282500 645650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12916e+03 1.19830e+04 2.92844e+01 7.45560e+01 -9.11019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46750e+04 -1.50089e+04 -1.25570e+05 3.15183e+04 -9.40515e+04 Temperature Pressure (bar) Constr. rmsd 3.01488e+02 6.74297e+01 1.88315e-04 DD step 32282999 load imb.: force 23.5% Step Time Lambda 32283000 645660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08501e+03 1.24594e+04 3.11955e+01 6.82488e+01 -9.14728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52072e+04 -1.53232e+04 -1.26359e+05 3.07984e+04 -9.55609e+04 Temperature Pressure (bar) Constr. rmsd 2.94601e+02 8.70108e+01 1.94602e-04 DD step 32283499 load imb.: force 19.8% Step Time Lambda 32283500 645670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18872e+03 1.23899e+04 2.26555e+01 5.69449e+01 -9.10067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49185e+04 -1.53047e+04 -1.25572e+05 3.12784e+04 -9.42933e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 2.99978e+01 2.06651e-04 DD step 32283999 load imb.: force 18.5% Step Time Lambda 32284000 645680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16236e+03 1.21447e+04 4.13625e+01 5.64124e+01 -9.08229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46410e+04 -1.52955e+04 -1.25355e+05 3.13680e+04 -9.39866e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 -1.72500e+01 1.88621e-04 DD step 32284499 load imb.: force 17.7% Step Time Lambda 32284500 645690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11460e+03 1.23566e+04 4.09774e+01 8.72875e+01 -9.10925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46681e+04 -1.52515e+04 -1.25413e+05 3.18416e+04 -9.35709e+04 Temperature Pressure (bar) Constr. rmsd 3.04581e+02 1.53070e+01 1.95006e-04 DD step 32284999 load imb.: force 19.8% Step Time Lambda 32285000 645700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24653e+03 1.22052e+04 4.74548e+01 6.36680e+01 -9.08841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46599e+04 -1.53152e+04 -1.25296e+05 3.15888e+04 -9.37075e+04 Temperature Pressure (bar) Constr. rmsd 3.02163e+02 -3.52208e+01 1.88924e-04 DD step 32285499 load imb.: force 20.8% Step Time Lambda 32285500 645710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18925e+03 1.24538e+04 2.96209e+01 8.17300e+01 -9.14065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50865e+04 -1.54557e+04 -1.26194e+05 3.13558e+04 -9.48386e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 1.20826e+01 1.91226e-04 DD step 32285999 load imb.: force 18.4% Step Time Lambda 32286000 645720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02730e+03 1.22032e+04 4.21585e+01 7.56243e+01 -9.08787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46445e+04 -1.51654e+04 -1.25340e+05 3.11307e+04 -9.42096e+04 Temperature Pressure (bar) Constr. rmsd 2.97781e+02 -2.59232e+01 2.08036e-04 DD step 32286499 load imb.: force 18.4% Step Time Lambda 32286500 645730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13287e+03 1.23360e+04 3.27498e+01 5.89827e+01 -9.13294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54226e+04 -1.53859e+04 -1.26577e+05 3.09455e+04 -9.56319e+04 Temperature Pressure (bar) Constr. rmsd 2.96009e+02 -9.25251e+01 2.14186e-04 DD step 32286999 load imb.: force 19.6% Step Time Lambda 32287000 645740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92027e+03 1.21477e+04 5.42022e+01 7.98984e+01 -9.07835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47087e+04 -1.53199e+04 -1.25610e+05 3.12437e+04 -9.43663e+04 Temperature Pressure (bar) Constr. rmsd 2.98861e+02 1.88818e+01 1.90086e-04 DD step 32287499 load imb.: force 19.9% Step Time Lambda 32287500 645750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05630e+03 1.24622e+04 3.22943e+01 5.53168e+01 -9.14165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46856e+04 -1.53888e+04 -1.25885e+05 3.18235e+04 -9.40613e+04 Temperature Pressure (bar) Constr. rmsd 3.04408e+02 -7.75605e+01 1.89897e-04 DD step 32287999 load imb.: force 18.7% Step Time Lambda 32288000 645760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22081e+03 1.22292e+04 3.69756e+01 4.83428e+01 -9.06883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53036e+04 -1.54583e+04 -1.25915e+05 3.14165e+04 -9.44984e+04 Temperature Pressure (bar) Constr. rmsd 3.00514e+02 6.77785e+01 2.01585e-04 DD step 32288499 load imb.: force 20.4% Step Time Lambda 32288500 645770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00528e+03 1.22887e+04 4.60049e+01 4.42340e+01 -9.12048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48785e+04 -1.51938e+04 -1.25893e+05 3.17659e+04 -9.41270e+04 Temperature Pressure (bar) Constr. rmsd 3.03857e+02 4.62676e+01 2.11799e-04 DD step 32288999 load imb.: force 18.0% Step Time Lambda 32289000 645780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09879e+03 1.22834e+04 5.55837e+01 5.91358e+01 -9.10864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49522e+04 -1.53123e+04 -1.25854e+05 3.15263e+04 -9.43277e+04 Temperature Pressure (bar) Constr. rmsd 3.01565e+02 -5.53532e+01 1.98416e-04 DD step 32289499 load imb.: force 19.5% Step Time Lambda 32289500 645790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19598e+03 1.22943e+04 2.21753e+01 7.38827e+01 -9.09501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47948e+04 -1.53775e+04 -1.25536e+05 3.11044e+04 -9.44316e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 -7.63889e+01 1.87350e-04 DD step 32289999 load imb.: force 17.7% Step Time Lambda 32290000 645800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06430e+03 1.22563e+04 4.30627e+01 5.57411e+01 -9.12365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44498e+04 -1.53371e+04 -1.25604e+05 3.12384e+04 -9.43656e+04 Temperature Pressure (bar) Constr. rmsd 2.98810e+02 -3.98911e+01 1.94581e-04 DD step 32290499 load imb.: force 20.0% Step Time Lambda 32290500 645810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08752e+03 1.23967e+04 5.32821e+01 4.67435e+01 -9.11990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53652e+04 -1.54339e+04 -1.26414e+05 3.16322e+04 -9.47816e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 3.63215e+01 1.93583e-04 DD step 32290999 load imb.: force 16.6% Step Time Lambda 32291000 645820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14080e+03 1.21637e+04 3.69529e+01 7.18976e+01 -9.10449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49892e+04 -1.53307e+04 -1.25951e+05 3.15030e+04 -9.44484e+04 Temperature Pressure (bar) Constr. rmsd 3.01342e+02 -4.32719e+01 2.06265e-04 DD step 32291499 load imb.: force 24.3% Step Time Lambda 32291500 645830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93609e+03 1.22588e+04 4.59688e+01 4.76527e+01 -9.11153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51412e+04 -1.52466e+04 -1.26215e+05 3.13939e+04 -9.48206e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 3.30184e+01 2.10430e-04 DD step 32291999 load imb.: force 19.6% Step Time Lambda 32292000 645840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03800e+03 1.20720e+04 4.78242e+01 4.93457e+01 -9.09000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51368e+04 -1.53265e+04 -1.26156e+05 3.12452e+04 -9.49108e+04 Temperature Pressure (bar) Constr. rmsd 2.98876e+02 3.23418e+01 1.93756e-04 DD step 32292499 load imb.: force 19.2% Step Time Lambda 32292500 645850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15235e+03 1.22106e+04 5.30085e+01 7.61836e+01 -9.10587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52395e+04 -1.55201e+04 -1.26326e+05 3.15643e+04 -9.47619e+04 Temperature Pressure (bar) Constr. rmsd 3.01927e+02 -1.09647e+01 2.05935e-04 DD step 32292999 load imb.: force 17.3% Step Time Lambda 32293000 645860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17530e+03 1.21038e+04 3.76815e+01 7.01550e+01 -9.14172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44476e+04 -1.51058e+04 -1.25584e+05 3.10306e+04 -9.45529e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 1.55441e+01 2.03434e-04 DD step 32293499 load imb.: force 16.4% Step Time Lambda 32293500 645870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27898e+03 1.20755e+04 4.99107e+01 6.52943e+01 -9.15202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49782e+04 -1.52624e+04 -1.26291e+05 3.09970e+04 -9.52941e+04 Temperature Pressure (bar) Constr. rmsd 2.96501e+02 -6.22078e+00 1.94626e-04 DD step 32293999 load imb.: force 20.2% Step Time Lambda 32294000 645880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15344e+03 1.22787e+04 4.27627e+01 5.71747e+01 -9.11358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50922e+04 -1.54060e+04 -1.26102e+05 3.11480e+04 -9.49539e+04 Temperature Pressure (bar) Constr. rmsd 2.97946e+02 -6.72811e+01 1.94402e-04 DD step 32294499 load imb.: force 19.6% Step Time Lambda 32294500 645890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14143e+03 1.21472e+04 5.33476e+01 6.93084e+01 -9.11262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53834e+04 -1.53397e+04 -1.26438e+05 3.15877e+04 -9.48504e+04 Temperature Pressure (bar) Constr. rmsd 3.02152e+02 3.96693e+01 1.86710e-04 DD step 32294999 load imb.: force 20.9% Step Time Lambda 32295000 645900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05946e+03 1.19762e+04 5.15683e+01 6.98834e+01 -9.13590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46159e+04 -1.51995e+04 -1.26017e+05 3.11069e+04 -9.49103e+04 Temperature Pressure (bar) Constr. rmsd 2.97553e+02 9.38298e+01 1.91786e-04 DD step 32295499 load imb.: force 20.3% Step Time Lambda 32295500 645910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93109e+03 1.21059e+04 5.34907e+01 7.54481e+01 -9.16652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42861e+04 -1.51634e+04 -1.25949e+05 3.10969e+04 -9.48519e+04 Temperature Pressure (bar) Constr. rmsd 2.97457e+02 -3.05667e+01 1.88137e-04 DD step 32295999 load imb.: force 19.3% Step Time Lambda 32296000 645920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99782e+03 1.23165e+04 5.20428e+01 8.54711e+01 -9.10524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46916e+04 -1.51571e+04 -1.25449e+05 3.14932e+04 -9.39561e+04 Temperature Pressure (bar) Constr. rmsd 3.01248e+02 -3.50964e+01 2.03460e-04 DD step 32296499 load imb.: force 18.3% Step Time Lambda 32296500 645930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16701e+03 1.23467e+04 3.94126e+01 6.55623e+01 -9.12083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45398e+04 -1.53259e+04 -1.25455e+05 3.17256e+04 -9.37297e+04 Temperature Pressure (bar) Constr. rmsd 3.03471e+02 2.19127e+01 1.84812e-04 DD step 32296999 load imb.: force 18.6% Step Time Lambda 32297000 645940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93012e+03 1.22707e+04 3.22899e+01 5.46639e+01 -9.11442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51408e+04 -1.51981e+04 -1.26195e+05 3.14133e+04 -9.47821e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 5.09987e+01 1.99254e-04 DD step 32297499 load imb.: force 19.1% Step Time Lambda 32297500 645950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97692e+03 1.22905e+04 4.29801e+01 6.39080e+01 -9.12628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45051e+04 -1.52019e+04 -1.25595e+05 3.09747e+04 -9.46207e+04 Temperature Pressure (bar) Constr. rmsd 2.96288e+02 5.38307e+01 1.96463e-04 DD step 32297999 load imb.: force 19.7% Step Time Lambda 32298000 645960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08606e+03 1.24581e+04 5.87134e+01 6.50395e+01 -9.08680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48376e+04 -1.53252e+04 -1.25363e+05 3.12745e+04 -9.40883e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 -4.83512e+00 2.02561e-04 DD step 32298499 load imb.: force 19.4% Step Time Lambda 32298500 645970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15371e+03 1.23469e+04 4.78601e+01 7.20311e+01 -9.10539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56407e+04 -1.53325e+04 -1.26407e+05 3.15219e+04 -9.48846e+04 Temperature Pressure (bar) Constr. rmsd 3.01523e+02 6.17887e+01 2.00708e-04 DD step 32298999 load imb.: force 20.3% Step Time Lambda 32299000 645980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17186e+03 1.23360e+04 4.98901e+01 8.05973e+01 -9.04480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56022e+04 -1.53881e+04 -1.25800e+05 3.11904e+04 -9.46095e+04 Temperature Pressure (bar) Constr. rmsd 2.98352e+02 4.93951e+01 1.96404e-04 DD step 32299499 load imb.: force 19.4% Step Time Lambda 32299500 645990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94096e+03 1.22089e+04 3.60142e+01 6.89446e+01 -9.13764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46196e+04 -1.52533e+04 -1.25994e+05 3.12846e+04 -9.47099e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 -8.07534e+01 2.00389e-04 DD step 32299999 load imb.: force 19.1% Step Time Lambda 32300000 646000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00221e+03 1.24021e+04 5.23918e+01 5.98732e+01 -9.08979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50438e+04 -1.53247e+04 -1.25750e+05 3.13882e+04 -9.43616e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 -1.98393e+01 2.05477e-04 DD step 32300499 load imb.: force 20.9% Step Time Lambda 32300500 646010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89336e+03 1.23346e+04 4.98899e+01 4.85992e+01 -9.12143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49287e+04 -1.51589e+04 -1.25975e+05 3.12446e+04 -9.47308e+04 Temperature Pressure (bar) Constr. rmsd 2.98870e+02 1.26678e+00 1.81161e-04 DD step 32300999 load imb.: force 16.1% Step Time Lambda 32301000 646020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92322e+03 1.22884e+04 4.04511e+01 6.17473e+01 -9.13705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45075e+04 -1.51352e+04 -1.25699e+05 3.12301e+04 -9.44692e+04 Temperature Pressure (bar) Constr. rmsd 2.98731e+02 -9.66359e+01 1.89543e-04 DD step 32301499 load imb.: force 22.3% Step Time Lambda 32301500 646030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99039e+03 1.21387e+04 4.70055e+01 5.51983e+01 -9.13275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47667e+04 -1.52264e+04 -1.26089e+05 3.14391e+04 -9.46503e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 -5.59749e+01 1.98617e-04 DD step 32301999 load imb.: force 18.1% Step Time Lambda 32302000 646040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10693e+03 1.23069e+04 5.29737e+01 5.28164e+01 -9.11997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45210e+04 -1.51624e+04 -1.25363e+05 3.15926e+04 -9.37708e+04 Temperature Pressure (bar) Constr. rmsd 3.02199e+02 1.08024e+01 1.99939e-04 DD step 32302499 load imb.: force 20.1% Step Time Lambda 32302500 646050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12835e+03 1.23103e+04 3.39692e+01 5.76781e+01 -9.16007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49055e+04 -1.52943e+04 -1.26270e+05 3.14706e+04 -9.47996e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 2.25894e+01 1.97618e-04 DD step 32302999 load imb.: force 22.5% Step Time Lambda 32303000 646060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99243e+03 1.22091e+04 5.47562e+01 6.74085e+01 -9.17799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41416e+04 -1.50925e+04 -1.25690e+05 3.13817e+04 -9.43086e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 -3.15568e+01 1.92796e-04 DD step 32303499 load imb.: force 16.4% Step Time Lambda 32303500 646070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04906e+03 1.23453e+04 3.37802e+01 6.90092e+01 -9.04098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52984e+04 -1.52961e+04 -1.25507e+05 3.14014e+04 -9.41057e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 1.88160e+01 1.92972e-04 DD step 32303999 load imb.: force 19.0% Step Time Lambda 32304000 646080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02830e+03 1.20013e+04 3.34525e+01 6.63370e+01 -9.09890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42413e+04 -1.51746e+04 -1.25276e+05 3.11641e+04 -9.41114e+04 Temperature Pressure (bar) Constr. rmsd 2.98100e+02 1.13161e+01 1.94064e-04 DD step 32304499 load imb.: force 21.6% Step Time Lambda 32304500 646090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09456e+03 1.22599e+04 5.70008e+01 5.75621e+01 -9.10680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45566e+04 -1.52039e+04 -1.25360e+05 3.18172e+04 -9.35423e+04 Temperature Pressure (bar) Constr. rmsd 3.04347e+02 7.29902e+01 2.07763e-04 DD step 32304999 load imb.: force 20.9% Step Time Lambda 32305000 646100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16680e+03 1.22881e+04 5.27955e+01 6.28025e+01 -9.14500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52807e+04 -1.54816e+04 -1.26642e+05 3.14610e+04 -9.51809e+04 Temperature Pressure (bar) Constr. rmsd 3.00940e+02 7.43093e+01 1.98741e-04 DD step 32305499 load imb.: force 20.2% Step Time Lambda 32305500 646110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88187e+03 1.23207e+04 3.35474e+01 6.36210e+01 -9.05442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50681e+04 -1.51782e+04 -1.25491e+05 3.10683e+04 -9.44224e+04 Temperature Pressure (bar) Constr. rmsd 2.97183e+02 -4.08956e+01 1.75802e-04 DD step 32305999 load imb.: force 17.9% Step Time Lambda 32306000 646120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09129e+03 1.22417e+04 6.15058e+01 5.74058e+01 -9.11183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44873e+04 -1.52155e+04 -1.25369e+05 3.20510e+04 -9.33182e+04 Temperature Pressure (bar) Constr. rmsd 3.06584e+02 -1.35832e+01 2.06628e-04 DD step 32306499 load imb.: force 18.8% Step Time Lambda 32306500 646130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98730e+03 1.23163e+04 5.16325e+01 6.49530e+01 -9.13136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45270e+04 -1.52915e+04 -1.25712e+05 3.14442e+04 -9.42676e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 9.67755e+01 1.95298e-04 DD step 32306999 load imb.: force 18.5% Step Time Lambda 32307000 646140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04276e+03 1.24879e+04 4.42856e+01 6.53791e+01 -9.07682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43225e+04 -1.52848e+04 -1.24735e+05 3.19084e+04 -9.28268e+04 Temperature Pressure (bar) Constr. rmsd 3.05219e+02 -8.59175e+01 1.98391e-04 DD step 32307499 load imb.: force 23.5% Step Time Lambda 32307500 646150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10158e+03 1.23559e+04 6.62347e+01 4.68709e+01 -9.08632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48118e+04 -1.53280e+04 -1.25432e+05 3.17939e+04 -9.36386e+04 Temperature Pressure (bar) Constr. rmsd 3.04124e+02 4.44214e+01 1.90269e-04 DD step 32307999 load imb.: force 18.2% Step Time Lambda 32308000 646160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08871e+03 1.24355e+04 4.65045e+01 5.21763e+01 -9.10713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54497e+04 -1.53610e+04 -1.26259e+05 3.16487e+04 -9.46105e+04 Temperature Pressure (bar) Constr. rmsd 3.02735e+02 -2.74245e+00 1.93646e-04 DD step 32308499 load imb.: force 20.6% Step Time Lambda 32308500 646170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22995e+03 1.22112e+04 3.92645e+01 7.67044e+01 -9.07574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52587e+04 -1.53539e+04 -1.25813e+05 3.08954e+04 -9.49174e+04 Temperature Pressure (bar) Constr. rmsd 2.95530e+02 5.39591e+01 1.81565e-04 DD step 32308999 load imb.: force 22.9% Step Time Lambda 32309000 646180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02938e+03 1.18160e+04 3.94585e+01 7.54380e+01 -9.14794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50304e+04 -1.51649e+04 -1.26714e+05 3.14960e+04 -9.52184e+04 Temperature Pressure (bar) Constr. rmsd 3.01275e+02 7.08568e+01 1.96090e-04 DD step 32309499 load imb.: force 20.7% Step Time Lambda 32309500 646190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16484e+03 1.21689e+04 4.26711e+01 5.50370e+01 -9.13771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46190e+04 -1.53271e+04 -1.25892e+05 3.09644e+04 -9.49275e+04 Temperature Pressure (bar) Constr. rmsd 2.96189e+02 1.87572e+01 1.90379e-04 DD step 32309999 load imb.: force 19.2% Step Time Lambda 32310000 646200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87983e+03 1.20930e+04 4.16114e+01 4.11598e+01 -9.07739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50159e+04 -1.50916e+04 -1.25826e+05 3.11310e+04 -9.46948e+04 Temperature Pressure (bar) Constr. rmsd 2.97783e+02 -2.29762e+01 1.91368e-04 DD step 32310499 load imb.: force 19.6% Step Time Lambda 32310500 646210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17476e+03 1.22459e+04 4.70621e+01 8.33216e+01 -9.11879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53578e+04 -1.53591e+04 -1.26354e+05 3.12153e+04 -9.51385e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 -1.26495e+02 2.03290e-04 DD step 32310999 load imb.: force 20.0% Step Time Lambda 32311000 646220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15760e+03 1.25372e+04 4.36344e+01 8.46896e+01 -9.14126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57161e+04 -1.53569e+04 -1.26663e+05 3.14173e+04 -9.52452e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 -1.97851e+01 1.97910e-04 DD step 32311499 load imb.: force 20.1% Step Time Lambda 32311500 646230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00209e+03 1.24027e+04 2.97228e+01 6.65368e+01 -9.15615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56060e+04 -1.53296e+04 -1.26996e+05 3.16527e+04 -9.53434e+04 Temperature Pressure (bar) Constr. rmsd 3.02773e+02 6.20551e+01 2.01261e-04 DD step 32311999 load imb.: force 19.4% Step Time Lambda 32312000 646240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06380e+03 1.19058e+04 4.99099e+01 6.09365e+01 -9.15367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44056e+04 -1.51422e+04 -1.26004e+05 3.14945e+04 -9.45096e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 -2.88309e+01 1.90964e-04 DD step 32312499 load imb.: force 19.7% Step Time Lambda 32312500 646250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08008e+03 1.23082e+04 3.33325e+01 6.03986e+01 -9.07295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51952e+04 -1.51991e+04 -1.25642e+05 3.14726e+04 -9.41692e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 -3.23365e+01 1.90123e-04 DD step 32312999 load imb.: force 20.2% Step Time Lambda 32313000 646260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90301e+03 1.22595e+04 3.30957e+01 6.27032e+01 -9.13934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47952e+04 -1.51731e+04 -1.26104e+05 3.15750e+04 -9.45285e+04 Temperature Pressure (bar) Constr. rmsd 3.02030e+02 9.73823e+01 2.07205e-04 DD step 32313499 load imb.: force 20.7% Step Time Lambda 32313500 646270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07519e+03 1.22936e+04 5.30357e+01 4.66920e+01 -9.11107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48432e+04 -1.51809e+04 -1.25666e+05 3.11066e+04 -9.45597e+04 Temperature Pressure (bar) Constr. rmsd 2.97550e+02 1.37160e+02 1.99477e-04 DD step 32313999 load imb.: force 18.5% Step Time Lambda 32314000 646280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18877e+03 1.22397e+04 4.05591e+01 5.78478e+01 -9.15030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48234e+04 -1.51940e+04 -1.25993e+05 3.16840e+04 -9.43095e+04 Temperature Pressure (bar) Constr. rmsd 3.03073e+02 -8.86523e+01 2.03610e-04 DD step 32314499 load imb.: force 21.4% Step Time Lambda 32314500 646290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03958e+03 1.22082e+04 3.66888e+01 6.18084e+01 -9.18498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48872e+04 -1.52528e+04 -1.26644e+05 3.11583e+04 -9.54852e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 -6.03222e+00 1.97773e-04 DD step 32314999 load imb.: force 21.0% Step Time Lambda 32315000 646300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98530e+03 1.22080e+04 5.05918e+01 5.60782e+01 -9.09679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48439e+04 -1.50640e+04 -1.25576e+05 3.12802e+04 -9.42956e+04 Temperature Pressure (bar) Constr. rmsd 2.99210e+02 -5.54537e+01 2.01910e-04 DD step 32315499 load imb.: force 25.7% Step Time Lambda 32315500 646310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85253e+03 1.25740e+04 2.97550e+01 5.88762e+01 -9.11641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53230e+04 -1.52581e+04 -1.26230e+05 3.09473e+04 -9.52828e+04 Temperature Pressure (bar) Constr. rmsd 2.96026e+02 -5.49336e+01 1.95111e-04 DD step 32315999 load imb.: force 19.5% Step Time Lambda 32316000 646320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02459e+03 1.22841e+04 3.97295e+01 5.87057e+01 -9.09512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48264e+04 -1.51521e+04 -1.25523e+05 3.13495e+04 -9.41730e+04 Temperature Pressure (bar) Constr. rmsd 2.99874e+02 3.40170e+01 1.93676e-04 DD step 32316499 load imb.: force 18.8% Step Time Lambda 32316500 646330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08808e+03 1.22183e+04 3.98666e+01 6.17645e+01 -9.10840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51013e+04 -1.52976e+04 -1.26075e+05 3.14074e+04 -9.46675e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 2.64213e+01 1.96249e-04 DD step 32316999 load imb.: force 20.3% Step Time Lambda 32317000 646340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09887e+03 1.22282e+04 5.92098e+01 4.00792e+01 -9.07939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46149e+04 -1.51882e+04 -1.25171e+05 3.08830e+04 -9.42876e+04 Temperature Pressure (bar) Constr. rmsd 2.95411e+02 -3.09699e+01 1.86519e-04 DD step 32317499 load imb.: force 18.7% Step Time Lambda 32317500 646350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05721e+03 1.25072e+04 3.92699e+01 4.01436e+01 -9.14878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51113e+04 -1.53148e+04 -1.26270e+05 3.20875e+04 -9.41825e+04 Temperature Pressure (bar) Constr. rmsd 3.06933e+02 -5.18090e+00 2.06889e-04 DD step 32317999 load imb.: force 18.7% Step Time Lambda 32318000 646360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12053e+03 1.23170e+04 3.52601e+01 5.84852e+01 -9.11188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49805e+04 -1.51930e+04 -1.25761e+05 3.13109e+04 -9.44501e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 -4.77033e+01 1.89619e-04 DD step 32318499 load imb.: force 18.0% Step Time Lambda 32318500 646370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09267e+03 1.22899e+04 4.35469e+01 7.93254e+01 -9.12656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44628e+04 -1.53319e+04 -1.25555e+05 3.15338e+04 -9.40210e+04 Temperature Pressure (bar) Constr. rmsd 3.01636e+02 -1.21121e+02 2.00874e-04 DD step 32318999 load imb.: force 20.3% Step Time Lambda 32319000 646380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11140e+03 1.23507e+04 4.74525e+01 4.90814e+01 -9.10100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50961e+04 -1.51986e+04 -1.25746e+05 3.18732e+04 -9.38729e+04 Temperature Pressure (bar) Constr. rmsd 3.04883e+02 8.48969e+01 1.97806e-04 DD step 32319499 load imb.: force 19.5% Step Time Lambda 32319500 646390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38543e+03 1.22234e+04 4.32502e+01 5.75334e+01 -9.13281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50872e+04 -1.53370e+04 -1.26043e+05 3.16286e+04 -9.44141e+04 Temperature Pressure (bar) Constr. rmsd 3.02543e+02 -1.50143e+02 2.05515e-04 DD step 32319999 load imb.: force 17.1% Step Time Lambda 32320000 646400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10452e+03 1.23374e+04 4.22172e+01 6.30094e+01 -9.10181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51855e+04 -1.53301e+04 -1.25987e+05 3.12130e+04 -9.47735e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 7.08280e+01 1.94653e-04 DD step 32320499 load imb.: force 20.0% Step Time Lambda 32320500 646410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05279e+03 1.24150e+04 4.31425e+01 8.72517e+01 -9.10615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42907e+04 -1.53261e+04 -1.25080e+05 3.16618e+04 -9.34183e+04 Temperature Pressure (bar) Constr. rmsd 3.02861e+02 7.81693e+01 1.98177e-04 DD step 32320999 load imb.: force 18.8% Step Time Lambda 32321000 646420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14270e+03 1.21240e+04 3.82522e+01 6.25074e+01 -9.09744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48758e+04 -1.53564e+04 -1.25839e+05 3.15066e+04 -9.43325e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 6.44668e+01 2.06274e-04 DD step 32321499 load imb.: force 17.1% Step Time Lambda 32321500 646430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21714e+03 1.22189e+04 3.53220e+01 5.83464e+01 -9.11907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45214e+04 -1.52445e+04 -1.25427e+05 3.13708e+04 -9.40560e+04 Temperature Pressure (bar) Constr. rmsd 3.00077e+02 2.39105e+00 2.05002e-04 DD step 32321999 load imb.: force 17.0% Step Time Lambda 32322000 646440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14214e+03 1.23384e+04 5.97554e+01 6.11461e+01 -9.11476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47754e+04 -1.53395e+04 -1.25661e+05 3.14125e+04 -9.42484e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 -6.77541e+01 1.89448e-04 DD step 32322499 load imb.: force 21.3% Step Time Lambda 32322500 646450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09563e+03 1.22416e+04 6.03960e+01 6.66139e+01 -9.09310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47063e+04 -1.52038e+04 -1.25377e+05 3.16637e+04 -9.37133e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 -5.29421e+01 1.86406e-04 DD step 32322999 load imb.: force 19.9% Step Time Lambda 32323000 646460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08360e+03 1.22006e+04 4.06600e+01 4.11450e+01 -9.07945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44712e+04 -1.51699e+04 -1.25070e+05 3.10340e+04 -9.40356e+04 Temperature Pressure (bar) Constr. rmsd 2.96856e+02 2.13576e+01 1.83180e-04 DD step 32323499 load imb.: force 19.8% Step Time Lambda 32323500 646470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05623e+03 1.22035e+04 4.86359e+01 6.53263e+01 -9.12280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47489e+04 -1.53095e+04 -1.25913e+05 3.17991e+04 -9.41136e+04 Temperature Pressure (bar) Constr. rmsd 3.04174e+02 -1.61824e+01 2.04232e-04 DD step 32323999 load imb.: force 20.2% Step Time Lambda 32324000 646480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04305e+03 1.21801e+04 4.62035e+01 5.56568e+01 -9.12010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40593e+04 -1.51758e+04 -1.25111e+05 3.14999e+04 -9.36112e+04 Temperature Pressure (bar) Constr. rmsd 3.01312e+02 -4.17937e+01 1.96666e-04 DD step 32324499 load imb.: force 18.5% Step Time Lambda 32324500 646490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18931e+03 1.22996e+04 3.51991e+01 6.54131e+01 -9.02945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53692e+04 -1.53917e+04 -1.25466e+05 3.09698e+04 -9.44960e+04 Temperature Pressure (bar) Constr. rmsd 2.96242e+02 1.68654e+01 1.93303e-04 DD step 32324999 load imb.: force 18.8% Step Time Lambda 32325000 646500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17005e+03 1.23500e+04 2.84141e+01 6.35134e+01 -9.12793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46490e+04 -1.52433e+04 -1.25560e+05 3.17140e+04 -9.38456e+04 Temperature Pressure (bar) Constr. rmsd 3.03360e+02 -7.51193e-01 2.06761e-04 DD step 32325499 load imb.: force 17.7% Step Time Lambda 32325500 646510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02612e+03 1.19970e+04 4.46753e+01 6.65936e+01 -9.15087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43916e+04 -1.51295e+04 -1.25895e+05 3.11878e+04 -9.47076e+04 Temperature Pressure (bar) Constr. rmsd 2.98326e+02 -8.93216e+00 2.06476e-04 DD step 32325999 load imb.: force 18.2% Step Time Lambda 32326000 646520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11672e+03 1.23192e+04 5.31072e+01 5.31862e+01 -9.06053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48640e+04 -1.52585e+04 -1.25186e+05 3.18708e+04 -9.33148e+04 Temperature Pressure (bar) Constr. rmsd 3.04860e+02 -6.58338e+00 1.91908e-04 DD step 32326499 load imb.: force 18.0% Step Time Lambda 32326500 646530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21357e+03 1.22525e+04 2.90055e+01 5.35134e+01 -9.11429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47142e+04 -1.53110e+04 -1.25619e+05 3.16133e+04 -9.40060e+04 Temperature Pressure (bar) Constr. rmsd 3.02397e+02 -2.62153e+01 2.01890e-04 DD step 32326999 load imb.: force 18.5% Step Time Lambda 32327000 646540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11210e+03 1.22556e+04 4.60333e+01 6.35477e+01 -9.12440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43942e+04 -1.51629e+04 -1.25324e+05 3.15966e+04 -9.37273e+04 Temperature Pressure (bar) Constr. rmsd 3.02237e+02 -2.90800e+01 2.01898e-04 DD step 32327499 load imb.: force 19.4% Step Time Lambda 32327500 646550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20587e+03 1.21731e+04 5.10938e+01 8.31130e+01 -9.11403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54235e+04 -1.52638e+04 -1.26314e+05 3.14927e+04 -9.48217e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 4.60482e+01 1.94179e-04 DD step 32327999 load imb.: force 17.4% Step Time Lambda 32328000 646560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00601e+03 1.22795e+04 2.98427e+01 8.50359e+01 -9.09365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46845e+04 -1.52230e+04 -1.25444e+05 3.15438e+04 -9.38998e+04 Temperature Pressure (bar) Constr. rmsd 3.01731e+02 -8.48313e+01 1.83817e-04 DD step 32328499 load imb.: force 18.5% Step Time Lambda 32328500 646570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05959e+03 1.19296e+04 2.30227e+01 6.11944e+01 -9.07723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40233e+04 -1.50689e+04 -1.24791e+05 3.14063e+04 -9.33849e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 -2.12403e+01 1.92580e-04 DD step 32328999 load imb.: force 17.8% Step Time Lambda 32329000 646580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05954e+03 1.23730e+04 3.11538e+01 4.87704e+01 -9.08686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49425e+04 -1.52012e+04 -1.25500e+05 3.16164e+04 -9.38834e+04 Temperature Pressure (bar) Constr. rmsd 3.02427e+02 1.84992e+01 2.05491e-04 DD step 32329499 load imb.: force 18.9% Step Time Lambda 32329500 646590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02912e+03 1.21012e+04 4.28613e+01 7.51582e+01 -9.11522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42191e+04 -1.52970e+04 -1.25420e+05 3.16437e+04 -9.37763e+04 Temperature Pressure (bar) Constr. rmsd 3.02687e+02 -1.78008e+01 1.85572e-04 DD step 32329999 load imb.: force 18.6% Step Time Lambda 32330000 646600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14892e+03 1.19501e+04 2.89188e+01 6.60670e+01 -9.16797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38614e+04 -1.51702e+04 -1.25517e+05 3.10917e+04 -9.44256e+04 Temperature Pressure (bar) Constr. rmsd 2.97407e+02 -1.31408e+02 1.95657e-04 DD step 32330499 load imb.: force 22.0% Step Time Lambda 32330500 646610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06049e+03 1.22040e+04 4.16108e+01 5.12472e+01 -9.10306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47621e+04 -1.51625e+04 -1.25598e+05 3.14729e+04 -9.41249e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 3.31890e+01 1.97460e-04 DD step 32330999 load imb.: force 16.9% Step Time Lambda 32331000 646620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10374e+03 1.23426e+04 3.68114e+01 6.17733e+01 -9.18767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45086e+04 -1.55062e+04 -1.26347e+05 3.12538e+04 -9.50928e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 -1.30462e+02 1.89259e-04 DD step 32331499 load imb.: force 19.9% Step Time Lambda 32331500 646630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94397e+03 1.21938e+04 3.66129e+01 6.68024e+01 -9.10422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48202e+04 -1.53307e+04 -1.25952e+05 3.10027e+04 -9.49492e+04 Temperature Pressure (bar) Constr. rmsd 2.96556e+02 -1.45729e+00 1.90069e-04 DD step 32331999 load imb.: force 22.2% Step Time Lambda 32332000 646640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18821e+03 1.19830e+04 4.88781e+01 6.69067e+01 -9.08195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40606e+04 -1.51887e+04 -1.24782e+05 3.14228e+04 -9.33590e+04 Temperature Pressure (bar) Constr. rmsd 3.00574e+02 -5.96068e+01 1.90415e-04 DD step 32332499 load imb.: force 24.5% Step Time Lambda 32332500 646650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09354e+03 1.22261e+04 3.94292e+01 7.10642e+01 -9.08931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54090e+04 -1.53522e+04 -1.26224e+05 3.16032e+04 -9.46209e+04 Temperature Pressure (bar) Constr. rmsd 3.02300e+02 6.11903e+01 1.92989e-04 DD step 32332999 load imb.: force 22.1% Step Time Lambda 32333000 646660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23111e+03 1.21731e+04 5.03357e+01 5.70157e+01 -9.04084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49054e+04 -1.52807e+04 -1.25083e+05 3.12864e+04 -9.37965e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 -4.31185e+01 1.94057e-04 DD step 32333499 load imb.: force 18.5% Step Time Lambda 32333500 646670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07135e+03 1.19018e+04 5.72112e+01 4.95030e+01 -9.10846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46626e+04 -1.51854e+04 -1.25853e+05 3.12091e+04 -9.46437e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 3.87139e+01 2.00559e-04 DD step 32333999 load imb.: force 22.3% Step Time Lambda 32334000 646680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23164e+03 1.20781e+04 2.18915e+01 7.79898e+01 -9.06631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44186e+04 -1.52872e+04 -1.24959e+05 3.16074e+04 -9.33519e+04 Temperature Pressure (bar) Constr. rmsd 3.02340e+02 -9.43543e+00 1.89800e-04 DD step 32334499 load imb.: force 21.2% Step Time Lambda 32334500 646690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96615e+03 1.20499e+04 2.86484e+01 7.26470e+01 -9.07440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41757e+04 -1.53184e+04 -1.25121e+05 3.15019e+04 -9.36188e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 -3.00869e+01 2.01307e-04 DD step 32334999 load imb.: force 20.9% Step Time Lambda 32335000 646700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14479e+03 1.20727e+04 6.25804e+01 6.59109e+01 -9.09920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50390e+04 -1.52503e+04 -1.25935e+05 3.18488e+04 -9.40865e+04 Temperature Pressure (bar) Constr. rmsd 3.04650e+02 3.74891e+01 1.97609e-04 DD step 32335499 load imb.: force 19.1% Step Time Lambda 32335500 646710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14871e+03 1.23533e+04 4.35507e+01 5.53828e+01 -9.14589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47304e+04 -1.54866e+04 -1.26075e+05 3.14439e+04 -9.46310e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 -1.28525e+02 1.87131e-04 DD step 32335999 load imb.: force 18.0% Step Time Lambda 32336000 646720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11842e+03 1.20823e+04 5.22049e+01 7.39017e+01 -9.14444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43759e+04 -1.53273e+04 -1.25821e+05 3.08582e+04 -9.49626e+04 Temperature Pressure (bar) Constr. rmsd 2.95173e+02 -9.40964e+00 1.95603e-04 DD step 32336499 load imb.: force 18.3% Step Time Lambda 32336500 646730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16556e+03 1.21873e+04 4.85252e+01 6.01223e+01 -9.05008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52013e+04 -1.53001e+04 -1.25541e+05 3.08262e+04 -9.47144e+04 Temperature Pressure (bar) Constr. rmsd 2.94867e+02 5.98977e+01 1.99100e-04 DD step 32336999 load imb.: force 17.7% Step Time Lambda 32337000 646740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28558e+03 1.21246e+04 3.75453e+01 8.84362e+01 -9.13649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53961e+04 -1.53996e+04 -1.26624e+05 3.11687e+04 -9.54557e+04 Temperature Pressure (bar) Constr. rmsd 2.98143e+02 5.16422e+01 1.93698e-04 DD step 32337499 load imb.: force 19.6% Step Time Lambda 32337500 646750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16060e+03 1.20165e+04 3.59001e+01 5.21298e+01 -9.11000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42362e+04 -1.51900e+04 -1.25261e+05 3.07895e+04 -9.44716e+04 Temperature Pressure (bar) Constr. rmsd 2.94517e+02 -6.65120e+01 1.84407e-04 DD step 32337999 load imb.: force 21.6% Step Time Lambda 32338000 646760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16800e+03 1.23265e+04 3.97436e+01 4.72998e+01 -9.09615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46465e+04 -1.54854e+04 -1.25512e+05 3.11274e+04 -9.43843e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 -4.39880e+01 1.95927e-04 DD step 32338499 load imb.: force 18.3% Step Time Lambda 32338500 646770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09653e+03 1.22449e+04 4.35752e+01 7.66706e+01 -9.13624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46459e+04 -1.52990e+04 -1.25846e+05 3.12760e+04 -9.45696e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 -9.79419e+00 2.00812e-04 DD step 32338999 load imb.: force 17.3% Step Time Lambda 32339000 646780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08077e+03 1.22830e+04 3.12807e+01 5.71724e+01 -9.13667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46050e+04 -1.53778e+04 -1.25897e+05 3.11652e+04 -9.47320e+04 Temperature Pressure (bar) Constr. rmsd 2.98111e+02 1.83286e+00 2.02534e-04 DD step 32339499 load imb.: force 17.3% Step Time Lambda 32339500 646790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00994e+03 1.25925e+04 4.72975e+01 7.63710e+01 -9.14987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55422e+04 -1.53929e+04 -1.26708e+05 3.13660e+04 -9.53416e+04 Temperature Pressure (bar) Constr. rmsd 3.00031e+02 -4.52443e+01 1.98585e-04 DD step 32339999 load imb.: force 18.0% Step Time Lambda 32340000 646800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19229e+03 1.22542e+04 3.49824e+01 6.14020e+01 -9.13661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49570e+04 -1.52744e+04 -1.26055e+05 3.11346e+04 -9.49201e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 2.13742e+01 1.89467e-04 DD step 32340499 load imb.: force 19.4% Step Time Lambda 32340500 646810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03899e+03 1.22210e+04 3.11609e+01 4.37788e+01 -9.17071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47357e+04 -1.51434e+04 -1.26251e+05 3.18518e+04 -9.43995e+04 Temperature Pressure (bar) Constr. rmsd 3.04678e+02 -6.94731e+01 1.92542e-04 DD step 32340999 load imb.: force 18.6% Step Time Lambda 32341000 646820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97715e+03 1.21904e+04 3.53180e+01 5.64938e+01 -9.08949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51804e+04 -1.52299e+04 -1.26046e+05 3.10586e+04 -9.49872e+04 Temperature Pressure (bar) Constr. rmsd 2.97091e+02 3.39337e+01 1.91233e-04 DD step 32341499 load imb.: force 18.4% Step Time Lambda 32341500 646830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02030e+03 1.21865e+04 4.76320e+01 5.94611e+01 -9.15283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52338e+04 -1.52602e+04 -1.26708e+05 3.18445e+04 -9.48639e+04 Temperature Pressure (bar) Constr. rmsd 3.04608e+02 5.27308e+01 2.08898e-04 DD step 32341999 load imb.: force 21.2% Step Time Lambda 32342000 646840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03498e+03 1.21918e+04 5.20904e+01 4.84960e+01 -9.06467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56804e+04 -1.53835e+04 -1.26383e+05 3.15321e+04 -9.48512e+04 Temperature Pressure (bar) Constr. rmsd 3.01620e+02 1.38212e+01 1.92901e-04 DD step 32342499 load imb.: force 19.6% Step Time Lambda 32342500 646850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03419e+03 1.22900e+04 3.66571e+01 5.34701e+01 -9.08522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44306e+04 -1.52979e+04 -1.25166e+05 3.11748e+04 -9.39916e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 -4.17373e+01 1.94771e-04 DD step 32342999 load imb.: force 19.4% Step Time Lambda 32343000 646860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11506e+03 1.21104e+04 4.36164e+01 5.61038e+01 -9.14213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48952e+04 -1.52328e+04 -1.26224e+05 3.15062e+04 -9.47180e+04 Temperature Pressure (bar) Constr. rmsd 3.01372e+02 8.86697e+01 1.97435e-04 DD step 32343499 load imb.: force 19.0% Step Time Lambda 32343500 646870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98767e+03 1.23280e+04 4.82365e+01 6.56374e+01 -9.10374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52841e+04 -1.52496e+04 -1.26141e+05 3.15741e+04 -9.45674e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 6.25439e+01 1.92415e-04 DD step 32343999 load imb.: force 18.8% Step Time Lambda 32344000 646880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11426e+03 1.22719e+04 2.99936e+01 7.55876e+01 -9.14554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42390e+04 -1.52151e+04 -1.25418e+05 3.10460e+04 -9.43718e+04 Temperature Pressure (bar) Constr. rmsd 2.96970e+02 4.30599e+01 2.05953e-04 DD step 32344499 load imb.: force 18.5% Step Time Lambda 32344500 646890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00819e+03 1.23422e+04 4.27522e+01 6.47299e+01 -9.08125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52846e+04 -1.53914e+04 -1.26031e+05 3.14518e+04 -9.45789e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 7.30199e+01 1.93675e-04 DD step 32344999 load imb.: force 17.4% Step Time Lambda 32345000 646900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08145e+03 1.22004e+04 4.10292e+01 6.32120e+01 -9.08442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47964e+04 -1.50873e+04 -1.25342e+05 3.16817e+04 -9.36601e+04 Temperature Pressure (bar) Constr. rmsd 3.03051e+02 -4.03307e+01 2.12200e-04 DD step 32345499 load imb.: force 17.3% Step Time Lambda 32345500 646910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13085e+03 1.22403e+04 4.28722e+01 6.36522e+01 -9.06956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49850e+04 -1.51991e+04 -1.25402e+05 3.12816e+04 -9.41205e+04 Temperature Pressure (bar) Constr. rmsd 2.99223e+02 -2.97807e+01 1.93684e-04 DD step 32345999 load imb.: force 21.1% Step Time Lambda 32346000 646920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99030e+03 1.24125e+04 3.70163e+01 5.81999e+01 -9.11898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43118e+04 -1.53335e+04 -1.25337e+05 3.12219e+04 -9.41153e+04 Temperature Pressure (bar) Constr. rmsd 2.98653e+02 2.35525e+01 1.98674e-04 DD step 32346499 load imb.: force 18.4% Step Time Lambda 32346500 646930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18603e+03 1.23378e+04 4.64368e+01 6.09161e+01 -9.10897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50551e+04 -1.52907e+04 -1.25804e+05 3.16525e+04 -9.41518e+04 Temperature Pressure (bar) Constr. rmsd 3.02772e+02 5.92293e+00 2.06428e-04 DD step 32346999 load imb.: force 19.9% Step Time Lambda 32347000 646940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09960e+03 1.21779e+04 4.34543e+01 7.05080e+01 -9.07793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50712e+04 -1.51769e+04 -1.25636e+05 3.18409e+04 -9.37950e+04 Temperature Pressure (bar) Constr. rmsd 3.04574e+02 5.65515e+01 2.02945e-04 DD step 32347499 load imb.: force 24.5% Step Time Lambda 32347500 646950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16824e+03 1.21343e+04 3.82772e+01 5.99243e+01 -9.07549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52737e+04 -1.53405e+04 -1.25968e+05 3.12166e+04 -9.47517e+04 Temperature Pressure (bar) Constr. rmsd 2.98602e+02 6.45706e+01 1.94636e-04 DD step 32347999 load imb.: force 21.8% Step Time Lambda 32348000 646960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05477e+03 1.25881e+04 3.19649e+01 6.90469e+01 -9.11747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47432e+04 -1.52306e+04 -1.25405e+05 3.10269e+04 -9.43777e+04 Temperature Pressure (bar) Constr. rmsd 2.96787e+02 -1.94218e+01 1.92050e-04 DD step 32348499 load imb.: force 20.7% Step Time Lambda 32348500 646970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10599e+03 1.24557e+04 4.00161e+01 7.35595e+01 -9.03529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60955e+04 -1.54409e+04 -1.26214e+05 3.15028e+04 -9.47114e+04 Temperature Pressure (bar) Constr. rmsd 3.01339e+02 7.51437e+01 1.95756e-04 DD step 32348999 load imb.: force 18.0% Step Time Lambda 32349000 646980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03296e+03 1.23628e+04 4.92812e+01 5.89544e+01 -9.10247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53778e+04 -1.53864e+04 -1.26285e+05 3.16614e+04 -9.46234e+04 Temperature Pressure (bar) Constr. rmsd 3.02857e+02 -1.11814e+01 2.01228e-04 DD step 32349499 load imb.: force 20.8% Step Time Lambda 32349500 646990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09042e+03 1.22197e+04 4.39464e+01 6.31529e+01 -9.07795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47638e+04 -1.52097e+04 -1.25336e+05 3.12477e+04 -9.40881e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 5.08140e+01 1.90100e-04 DD step 32349999 load imb.: force 19.9% Step Time Lambda 32350000 647000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02064e+03 1.23897e+04 4.89808e+01 5.46453e+01 -9.10582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51297e+04 -1.52595e+04 -1.25933e+05 3.14635e+04 -9.44699e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 -5.69125e+01 2.01724e-04 DD step 32350499 load imb.: force 19.2% Step Time Lambda 32350500 647010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23677e+03 1.22026e+04 4.87119e+01 4.54343e+01 -9.16290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49329e+04 -1.52700e+04 -1.26298e+05 3.10798e+04 -9.52186e+04 Temperature Pressure (bar) Constr. rmsd 2.97294e+02 -2.87271e+01 1.97033e-04 DD step 32350999 load imb.: force 21.8% Step Time Lambda 32351000 647020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13914e+03 1.22574e+04 5.37674e+01 7.05642e+01 -9.16596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52202e+04 -1.53036e+04 -1.26662e+05 3.13806e+04 -9.52819e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 1.66081e+01 2.00871e-04 DD step 32351499 load imb.: force 19.1% Step Time Lambda 32351500 647030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01098e+03 1.23209e+04 5.14158e+01 6.75646e+01 -9.05815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46135e+04 -1.52283e+04 -1.24972e+05 3.16258e+04 -9.33466e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 -6.79898e+01 1.97507e-04 DD step 32351999 load imb.: force 20.3% Step Time Lambda 32352000 647040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16001e+03 1.18558e+04 4.77396e+01 7.38811e+01 -9.09383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39229e+04 -1.50937e+04 -1.24818e+05 3.08779e+04 -9.39397e+04 Temperature Pressure (bar) Constr. rmsd 2.95362e+02 1.54474e+01 1.91044e-04 DD step 32352499 load imb.: force 19.8% Step Time Lambda 32352500 647050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11470e+03 1.23581e+04 2.99750e+01 6.68122e+01 -9.10542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46361e+04 -1.53099e+04 -1.25431e+05 3.14704e+04 -9.39602e+04 Temperature Pressure (bar) Constr. rmsd 3.01029e+02 -3.56222e+01 1.96974e-04 DD step 32352999 load imb.: force 19.8% Step Time Lambda 32353000 647060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18253e+03 1.19741e+04 4.19766e+01 6.17541e+01 -9.17543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49421e+04 -1.51751e+04 -1.26611e+05 3.12734e+04 -9.53379e+04 Temperature Pressure (bar) Constr. rmsd 2.99145e+02 -5.08230e+01 2.02890e-04 DD step 32353499 load imb.: force 17.4% Step Time Lambda 32353500 647070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00480e+03 1.21263e+04 5.04027e+01 4.94955e+01 -9.09339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51982e+04 -1.51111e+04 -1.26012e+05 3.12176e+04 -9.47946e+04 Temperature Pressure (bar) Constr. rmsd 2.98612e+02 3.76579e+01 1.89886e-04 DD step 32353999 load imb.: force 18.5% Step Time Lambda 32354000 647080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97279e+03 1.22063e+04 3.87515e+01 5.67069e+01 -9.11864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48684e+04 -1.50981e+04 -1.25878e+05 3.21035e+04 -9.37749e+04 Temperature Pressure (bar) Constr. rmsd 3.07085e+02 6.93826e+00 1.90217e-04 DD step 32354499 load imb.: force 17.3% Step Time Lambda 32354500 647090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14598e+03 1.21984e+04 3.43606e+01 6.59160e+01 -9.10522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45164e+04 -1.52545e+04 -1.25378e+05 3.16768e+04 -9.37017e+04 Temperature Pressure (bar) Constr. rmsd 3.03004e+02 5.56096e+01 1.94555e-04 DD step 32354999 load imb.: force 18.1% Step Time Lambda 32355000 647100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18989e+03 1.22153e+04 4.03724e+01 6.76088e+01 -9.11679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48523e+04 -1.52417e+04 -1.25749e+05 3.12752e+04 -9.44735e+04 Temperature Pressure (bar) Constr. rmsd 2.99162e+02 -2.08626e+00 2.02379e-04 DD step 32355499 load imb.: force 18.0% Step Time Lambda 32355500 647110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13691e+03 1.22445e+04 4.62780e+01 6.39656e+01 -9.15871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46908e+04 -1.52264e+04 -1.26013e+05 3.12774e+04 -9.47352e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 -2.40715e+01 2.00606e-04 DD step 32355999 load imb.: force 18.0% Step Time Lambda 32356000 647120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12418e+03 1.21766e+04 3.44644e+01 6.66846e+01 -9.08591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56705e+04 -1.52988e+04 -1.26426e+05 3.19072e+04 -9.45193e+04 Temperature Pressure (bar) Constr. rmsd 3.05208e+02 1.27922e+02 2.02533e-04 DD step 32356499 load imb.: force 22.2% Step Time Lambda 32356500 647130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08147e+03 1.23550e+04 5.52584e+01 6.09839e+01 -9.12927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48989e+04 -1.53585e+04 -1.25997e+05 3.19239e+04 -9.40735e+04 Temperature Pressure (bar) Constr. rmsd 3.05368e+02 1.22215e+01 2.02520e-04 DD step 32356999 load imb.: force 20.8% Step Time Lambda 32357000 647140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04850e+03 1.21070e+04 3.81012e+01 6.90073e+01 -9.08342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47657e+04 -1.51827e+04 -1.25520e+05 3.13629e+04 -9.41571e+04 Temperature Pressure (bar) Constr. rmsd 3.00001e+02 3.37386e+01 1.90194e-04 DD step 32357499 load imb.: force 16.8% Step Time Lambda 32357500 647150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36862e+03 1.21448e+04 4.29111e+01 7.49859e+01 -9.06580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47674e+04 -1.52424e+04 -1.25036e+05 3.11004e+04 -9.39360e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 -3.41163e+01 1.93618e-04 DD step 32357999 load imb.: force 16.3% Step Time Lambda 32358000 647160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29811e+03 1.21600e+04 4.99225e+01 4.95372e+01 -9.12438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42917e+04 -1.52400e+04 -1.25218e+05 3.17315e+04 -9.34864e+04 Temperature Pressure (bar) Constr. rmsd 3.03527e+02 -9.28852e+00 1.92083e-04 DD step 32358499 load imb.: force 19.3% Step Time Lambda 32358500 647170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12503e+03 1.23880e+04 4.97297e+01 5.96358e+01 -9.09888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50595e+04 -1.53083e+04 -1.25734e+05 3.15907e+04 -9.41436e+04 Temperature Pressure (bar) Constr. rmsd 3.02180e+02 -2.93280e+01 2.07240e-04 DD step 32358999 load imb.: force 18.9% Step Time Lambda 32359000 647180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10069e+03 1.22670e+04 3.83040e+01 4.93342e+01 -9.14048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51501e+04 -1.53420e+04 -1.26442e+05 3.17399e+04 -9.47017e+04 Temperature Pressure (bar) Constr. rmsd 3.03608e+02 -5.08214e+01 1.96973e-04 DD step 32359499 load imb.: force 16.7% Step Time Lambda 32359500 647190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99247e+03 1.22194e+04 4.25999e+01 6.67795e+01 -9.11394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48354e+04 -1.52145e+04 -1.25868e+05 3.13809e+04 -9.44871e+04 Temperature Pressure (bar) Constr. rmsd 3.00174e+02 -3.43837e+00 1.99114e-04 DD step 32359999 load imb.: force 17.2% Step Time Lambda 32360000 647200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33018e+03 1.21615e+04 2.43682e+01 6.64854e+01 -9.18626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43213e+04 -1.52701e+04 -1.25872e+05 3.17822e+04 -9.40894e+04 Temperature Pressure (bar) Constr. rmsd 3.04012e+02 -7.96099e+01 2.11657e-04 DD step 32360499 load imb.: force 15.3% Step Time Lambda 32360500 647210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18989e+03 1.24293e+04 5.63798e+01 5.70003e+01 -9.13630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51783e+04 -1.53971e+04 -1.26206e+05 3.10147e+04 -9.51912e+04 Temperature Pressure (bar) Constr. rmsd 2.96670e+02 1.14553e+02 1.96312e-04 DD step 32360999 load imb.: force 21.6% Step Time Lambda 32361000 647220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21640e+03 1.22540e+04 4.85741e+01 5.88214e+01 -9.13434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51238e+04 -1.53243e+04 -1.26214e+05 3.14509e+04 -9.47628e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 -1.73797e+01 1.95098e-04 DD step 32361499 load imb.: force 16.7% Step Time Lambda 32361500 647230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15867e+03 1.22389e+04 5.10531e+01 6.01957e+01 -9.08623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47434e+04 -1.52500e+04 -1.25347e+05 3.12293e+04 -9.41175e+04 Temperature Pressure (bar) Constr. rmsd 2.98724e+02 -3.29365e+01 2.06503e-04 DD step 32361999 load imb.: force 18.4% Step Time Lambda 32362000 647240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96357e+03 1.21362e+04 4.23310e+01 7.60811e+01 -9.10872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45104e+04 -1.51975e+04 -1.25577e+05 3.13807e+04 -9.41962e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 1.20112e+01 1.98316e-04 DD step 32362499 load imb.: force 19.5% Step Time Lambda 32362500 647250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12690e+03 1.22416e+04 4.12003e+01 4.55494e+01 -9.11191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47438e+04 -1.52580e+04 -1.25666e+05 3.13211e+04 -9.43446e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 3.86670e+01 1.93825e-04 DD step 32362999 load imb.: force 18.7% Step Time Lambda 32363000 647260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12403e+03 1.23842e+04 3.20573e+01 5.58190e+01 -9.09223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53192e+04 -1.53813e+04 -1.26027e+05 3.12624e+04 -9.47642e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 -2.44728e+01 1.93233e-04 DD step 32363499 load imb.: force 21.3% Step Time Lambda 32363500 647270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01735e+03 1.21119e+04 3.85819e+01 6.89533e+01 -9.11502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48337e+04 -1.52542e+04 -1.26001e+05 3.14108e+04 -9.45906e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 -9.20787e+01 1.92939e-04 DD step 32363999 load imb.: force 21.1% Step Time Lambda 32364000 647280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04688e+03 1.23412e+04 4.99913e+01 5.22658e+01 -9.20238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46298e+04 -1.53828e+04 -1.26546e+05 3.13041e+04 -9.52421e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 -3.29990e+01 1.92785e-04 DD step 32364499 load imb.: force 18.2% Step Time Lambda 32364500 647290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20849e+03 1.22627e+04 3.99396e+01 5.24160e+01 -9.06277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49913e+04 -1.53123e+04 -1.25368e+05 3.15191e+04 -9.38487e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 -3.69538e+01 2.07615e-04 DD step 32364999 load imb.: force 16.9% Step Time Lambda 32365000 647300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02974e+03 1.21840e+04 3.73076e+01 7.11825e+01 -9.10336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47943e+04 -1.51983e+04 -1.25704e+05 3.12716e+04 -9.44325e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 -8.78493e+01 2.05607e-04 DD step 32365499 load imb.: force 20.9% Step Time Lambda 32365500 647310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27192e+03 1.23003e+04 4.14186e+01 6.80143e+01 -9.11497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49793e+04 -1.53012e+04 -1.25749e+05 3.13230e+04 -9.44256e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 -4.27943e+01 1.92776e-04 DD step 32365999 load imb.: force 17.1% Step Time Lambda 32366000 647320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22118e+03 1.21164e+04 4.40855e+01 5.16651e+01 -9.11628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47959e+04 -1.52688e+04 -1.25794e+05 3.16193e+04 -9.41747e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 1.41704e+01 2.05617e-04 DD step 32366499 load imb.: force 20.4% Step Time Lambda 32366500 647330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22275e+03 1.23108e+04 3.96166e+01 5.12730e+01 -9.11068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52895e+04 -1.53345e+04 -1.26106e+05 3.11644e+04 -9.49420e+04 Temperature Pressure (bar) Constr. rmsd 2.98103e+02 -9.62395e+01 1.86886e-04 DD step 32366999 load imb.: force 20.2% Step Time Lambda 32367000 647340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06137e+03 1.24002e+04 3.17831e+01 6.45520e+01 -9.04524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52082e+04 -1.54481e+04 -1.25551e+05 3.10656e+04 -9.44851e+04 Temperature Pressure (bar) Constr. rmsd 2.97158e+02 7.02629e+01 1.83524e-04 DD step 32367499 load imb.: force 20.9% Step Time Lambda 32367500 647350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11805e+03 1.23081e+04 3.81735e+01 5.29551e+01 -9.13212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50092e+04 -1.53026e+04 -1.26116e+05 3.15687e+04 -9.45471e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 2.07469e+01 1.98998e-04 DD step 32367999 load imb.: force 18.3% Step Time Lambda 32368000 647360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25521e+03 1.23418e+04 3.97018e+01 4.48771e+01 -9.07815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54054e+04 -1.52330e+04 -1.25738e+05 3.16633e+04 -9.40750e+04 Temperature Pressure (bar) Constr. rmsd 3.02875e+02 -5.73772e+01 2.06874e-04 DD step 32368499 load imb.: force 21.0% Step Time Lambda 32368500 647370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39104e+03 1.23039e+04 3.94167e+01 5.68172e+01 -9.13204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52010e+04 -1.54455e+04 -1.26176e+05 3.13650e+04 -9.48108e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 -3.89101e+01 1.91763e-04 DD step 32368999 load imb.: force 19.1% Step Time Lambda 32369000 647380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12703e+03 1.23182e+04 4.14974e+01 5.86685e+01 -9.06858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50166e+04 -1.52966e+04 -1.25454e+05 3.17255e+04 -9.37282e+04 Temperature Pressure (bar) Constr. rmsd 3.03469e+02 -3.59031e+01 1.96734e-04 DD step 32369499 load imb.: force 18.8% Step Time Lambda 32369500 647390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00409e+03 1.25017e+04 4.57827e+01 6.47865e+01 -9.10538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58051e+04 -1.53192e+04 -1.26562e+05 3.12177e+04 -9.53441e+04 Temperature Pressure (bar) Constr. rmsd 2.98612e+02 1.22444e+02 2.00519e-04 DD step 32369999 load imb.: force 17.6% Step Time Lambda 32370000 647400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17046e+03 1.22594e+04 3.02324e+01 6.66818e+01 -9.08036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49770e+04 -1.51538e+04 -1.25408e+05 3.11665e+04 -9.42410e+04 Temperature Pressure (bar) Constr. rmsd 2.98123e+02 6.50796e+01 1.91518e-04 DD step 32370499 load imb.: force 18.9% Step Time Lambda 32370500 647410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06034e+03 1.22987e+04 4.40008e+01 4.83138e+01 -9.07214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56192e+04 -1.52822e+04 -1.26171e+05 3.09567e+04 -9.52146e+04 Temperature Pressure (bar) Constr. rmsd 2.96116e+02 2.45954e+01 1.97133e-04 DD step 32370999 load imb.: force 16.6% Step Time Lambda 32371000 647420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98980e+03 1.22373e+04 5.16829e+01 5.60072e+01 -9.09853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48479e+04 -1.52082e+04 -1.25707e+05 3.14995e+04 -9.42072e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 -3.08644e+01 1.89158e-04 DD step 32371499 load imb.: force 15.9% Step Time Lambda 32371500 647430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18658e+03 1.22087e+04 3.04042e+01 6.66073e+01 -9.13299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41371e+04 -1.53090e+04 -1.25284e+05 3.14116e+04 -9.38721e+04 Temperature Pressure (bar) Constr. rmsd 3.00467e+02 3.26062e+01 1.86482e-04 DD step 32371999 load imb.: force 18.4% Step Time Lambda 32372000 647440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02521e+03 1.20155e+04 4.65813e+01 6.54962e+01 -9.10394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47004e+04 -1.51707e+04 -1.25758e+05 3.15089e+04 -9.42488e+04 Temperature Pressure (bar) Constr. rmsd 3.01398e+02 -6.13037e+01 2.00185e-04 DD step 32372499 load imb.: force 18.2% Step Time Lambda 32372500 647450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07904e+03 1.22712e+04 5.04355e+01 5.78859e+01 -9.13487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54007e+04 -1.53072e+04 -1.26598e+05 3.19095e+04 -9.46885e+04 Temperature Pressure (bar) Constr. rmsd 3.05230e+02 1.10083e+02 1.99951e-04 DD step 32372999 load imb.: force 18.5% Step Time Lambda 32373000 647460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94605e+03 1.23626e+04 3.85795e+01 6.49371e+01 -9.07657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52532e+04 -1.52503e+04 -1.25857e+05 3.12479e+04 -9.46092e+04 Temperature Pressure (bar) Constr. rmsd 2.98902e+02 1.10737e+02 1.97332e-04 DD step 32373499 load imb.: force 19.3% Step Time Lambda 32373500 647470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06104e+03 1.24106e+04 3.79866e+01 7.59994e+01 -9.11785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50478e+04 -1.54184e+04 -1.26059e+05 3.12612e+04 -9.47978e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 6.02588e+01 1.94229e-04 DD step 32373999 load imb.: force 18.2% Step Time Lambda 32374000 647480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13171e+03 1.24118e+04 3.50807e+01 5.04986e+01 -9.15831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48076e+04 -1.52647e+04 -1.26026e+05 3.12023e+04 -9.48240e+04 Temperature Pressure (bar) Constr. rmsd 2.98465e+02 -2.50409e+01 1.98206e-04 DD step 32374499 load imb.: force 20.4% Step Time Lambda 32374500 647490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95192e+03 1.23462e+04 3.23507e+01 4.03396e+01 -9.08530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52379e+04 -1.53768e+04 -1.26097e+05 3.12783e+04 -9.48185e+04 Temperature Pressure (bar) Constr. rmsd 2.99192e+02 7.76672e+01 1.85384e-04 DD step 32374999 load imb.: force 21.3% Step Time Lambda 32375000 647500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08526e+03 1.22177e+04 4.49579e+01 8.73063e+01 -9.08405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49907e+04 -1.52653e+04 -1.25661e+05 3.16883e+04 -9.39730e+04 Temperature Pressure (bar) Constr. rmsd 3.03114e+02 7.39230e+01 1.93978e-04 DD step 32375499 load imb.: force 20.7% Step Time Lambda 32375500 647510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98505e+03 1.20682e+04 4.48815e+01 5.67888e+01 -9.13151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38976e+04 -1.51078e+04 -1.25165e+05 3.15712e+04 -9.35942e+04 Temperature Pressure (bar) Constr. rmsd 3.01994e+02 -4.72342e+00 1.96317e-04 DD step 32375999 load imb.: force 19.6% Step Time Lambda 32376000 647520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94498e+03 1.21040e+04 4.20877e+01 6.43773e+01 -9.13964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42784e+04 -1.51676e+04 -1.25687e+05 3.17772e+04 -9.39098e+04 Temperature Pressure (bar) Constr. rmsd 3.03964e+02 -1.38001e+02 2.01217e-04 DD step 32376499 load imb.: force 19.3% Step Time Lambda 32376500 647530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02248e+03 1.21740e+04 6.43750e+01 7.38369e+01 -9.16259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49048e+04 -1.52481e+04 -1.26444e+05 3.07678e+04 -9.56763e+04 Temperature Pressure (bar) Constr. rmsd 2.94309e+02 -1.17054e+02 1.88409e-04 DD step 32376999 load imb.: force 19.1% Step Time Lambda 32377000 647540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02070e+03 1.22665e+04 4.98756e+01 7.54878e+01 -9.11234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51346e+04 -1.53269e+04 -1.26172e+05 3.15625e+04 -9.46099e+04 Temperature Pressure (bar) Constr. rmsd 3.01911e+02 1.42937e+01 2.03832e-04 DD step 32377499 load imb.: force 20.6% Step Time Lambda 32377500 647550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98618e+03 1.22133e+04 3.31751e+01 8.41540e+01 -9.09927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49413e+04 -1.51630e+04 -1.25780e+05 3.12922e+04 -9.44880e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 -1.95888e+01 2.01268e-04 DD step 32377999 load imb.: force 17.9% Step Time Lambda 32378000 647560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05846e+03 1.20658e+04 3.93702e+01 6.42725e+01 -9.09002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46598e+04 -1.50360e+04 -1.25368e+05 3.13093e+04 -9.40588e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 -2.38277e+00 1.86994e-04 DD step 32378499 load imb.: force 21.5% Step Time Lambda 32378500 647570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02863e+03 1.24530e+04 4.07303e+01 8.28775e+01 -9.10033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56372e+04 -1.53358e+04 -1.26371e+05 3.11168e+04 -9.52544e+04 Temperature Pressure (bar) Constr. rmsd 2.97647e+02 4.46600e+01 1.96266e-04 DD step 32378999 load imb.: force 19.8% Step Time Lambda 32379000 647580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16603e+03 1.23529e+04 3.65556e+01 5.84228e+01 -9.08920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47032e+04 -1.52969e+04 -1.25278e+05 3.16609e+04 -9.36173e+04 Temperature Pressure (bar) Constr. rmsd 3.02852e+02 1.75305e+01 1.91325e-04 DD step 32379499 load imb.: force 19.0% Step Time Lambda 32379500 647590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19948e+03 1.22542e+04 3.90862e+01 5.19088e+01 -9.08003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49364e+04 -1.53308e+04 -1.25523e+05 3.17999e+04 -9.37229e+04 Temperature Pressure (bar) Constr. rmsd 3.04181e+02 -4.12496e+01 1.98241e-04 DD step 32379999 load imb.: force 19.4% Step Time Lambda 32380000 647600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20054e+03 1.22508e+04 4.67476e+01 6.89948e+01 -9.04096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48709e+04 -1.53258e+04 -1.25039e+05 3.12105e+04 -9.38288e+04 Temperature Pressure (bar) Constr. rmsd 2.98543e+02 7.83891e+00 2.16407e-04 DD step 32380499 load imb.: force 19.8% Step Time Lambda 32380500 647610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98855e+03 1.25482e+04 3.84809e+01 3.57302e+01 -9.08491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54230e+04 -1.52627e+04 -1.25924e+05 3.13318e+04 -9.45920e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 1.52252e+01 1.90904e-04 DD step 32380999 load imb.: force 22.3% Step Time Lambda 32381000 647620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16121e+03 1.20053e+04 4.36620e+01 5.50670e+01 -9.08903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40695e+04 -1.51407e+04 -1.24835e+05 3.12298e+04 -9.36054e+04 Temperature Pressure (bar) Constr. rmsd 2.98728e+02 3.86646e+01 1.94149e-04 DD step 32381499 load imb.: force 17.1% Step Time Lambda 32381500 647630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06023e+03 1.22622e+04 4.23028e+01 9.16350e+01 -9.06783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45250e+04 -1.52460e+04 -1.24993e+05 3.10789e+04 -9.39141e+04 Temperature Pressure (bar) Constr. rmsd 2.97284e+02 1.52908e+01 1.89182e-04 DD step 32381999 load imb.: force 25.4% Step Time Lambda 32382000 647640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03935e+03 1.21827e+04 4.47697e+01 7.57983e+01 -9.09484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39914e+04 -1.50439e+04 -1.24641e+05 3.07850e+04 -9.38560e+04 Temperature Pressure (bar) Constr. rmsd 2.94474e+02 -6.46951e+01 1.95163e-04 DD step 32382499 load imb.: force 21.1% Step Time Lambda 32382500 647650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96426e+03 1.23623e+04 4.57343e+01 3.98390e+01 -9.07406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45357e+04 -1.53796e+04 -1.25244e+05 3.15305e+04 -9.37132e+04 Temperature Pressure (bar) Constr. rmsd 3.01605e+02 -2.06305e+01 1.99840e-04 DD step 32382999 load imb.: force 21.7% Step Time Lambda 32383000 647660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11804e+03 1.22427e+04 4.49350e+01 5.15294e+01 -9.07752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50967e+04 -1.51499e+04 -1.25565e+05 3.14356e+04 -9.41290e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 8.21001e+01 2.01859e-04 DD step 32383499 load imb.: force 20.0% Step Time Lambda 32383500 647670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21531e+03 1.22618e+04 5.06598e+01 7.89256e+01 -9.09668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47199e+04 -1.53058e+04 -1.25386e+05 3.16733e+04 -9.37126e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 7.29872e+01 1.90338e-04 DD step 32383999 load imb.: force 21.8% Step Time Lambda 32384000 647680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01226e+03 1.24527e+04 3.57428e+01 7.86049e+01 -9.05625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50954e+04 -1.53406e+04 -1.25419e+05 3.08944e+04 -9.45249e+04 Temperature Pressure (bar) Constr. rmsd 2.95520e+02 1.31561e+01 1.78703e-04 DD step 32384499 load imb.: force 17.0% Step Time Lambda 32384500 647690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91798e+03 1.25316e+04 3.26897e+01 7.25355e+01 -9.05025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52481e+04 -1.54436e+04 -1.25639e+05 3.13927e+04 -9.42468e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 -1.00420e+02 1.91957e-04 DD step 32384999 load imb.: force 17.1% Step Time Lambda 32385000 647700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99293e+03 1.23934e+04 3.44958e+01 7.69959e+01 -9.12904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50791e+04 -1.52710e+04 -1.26143e+05 3.15254e+04 -9.46172e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 -2.52866e+00 1.87468e-04 DD step 32385499 load imb.: force 18.4% Step Time Lambda 32385500 647710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05565e+03 1.21160e+04 4.71050e+01 4.98253e+01 -9.14505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47196e+04 -1.51648e+04 -1.26066e+05 3.14880e+04 -9.45784e+04 Temperature Pressure (bar) Constr. rmsd 3.01198e+02 2.02705e+01 2.07768e-04 DD step 32385999 load imb.: force 18.1% Step Time Lambda 32386000 647720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10060e+03 1.20403e+04 5.26955e+01 8.34905e+01 -9.07362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51389e+04 -1.52520e+04 -1.25850e+05 3.14249e+04 -9.44252e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 -3.39423e+01 1.97844e-04 DD step 32386499 load imb.: force 17.4% Step Time Lambda 32386500 647730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28168e+03 1.22080e+04 5.00970e+01 6.33941e+01 -9.09859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51577e+04 -1.53842e+04 -1.25925e+05 3.10650e+04 -9.48597e+04 Temperature Pressure (bar) Constr. rmsd 2.97152e+02 -2.24952e+01 1.93368e-04 DD step 32386999 load imb.: force 20.7% Step Time Lambda 32387000 647740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03527e+03 1.23393e+04 5.43030e+01 6.17177e+01 -9.10488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54091e+04 -1.53322e+04 -1.26299e+05 3.15505e+04 -9.47490e+04 Temperature Pressure (bar) Constr. rmsd 3.01796e+02 1.62121e+02 1.94284e-04 DD step 32387499 load imb.: force 22.9% Step Time Lambda 32387500 647750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20276e+03 1.22009e+04 6.47753e+01 5.12425e+01 -9.11123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49301e+04 -1.51876e+04 -1.25710e+05 3.10853e+04 -9.46250e+04 Temperature Pressure (bar) Constr. rmsd 2.97346e+02 6.44240e+01 1.92768e-04 DD step 32387999 load imb.: force 19.5% Step Time Lambda 32388000 647760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01545e+03 1.23947e+04 5.15508e+01 6.47286e+01 -9.16206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48254e+04 -1.53526e+04 -1.26272e+05 3.16095e+04 -9.46625e+04 Temperature Pressure (bar) Constr. rmsd 3.02360e+02 1.00020e+02 1.83286e-04 DD step 32388499 load imb.: force 18.2% Step Time Lambda 32388500 647770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16107e+03 1.24246e+04 4.37173e+01 5.59851e+01 -9.12670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44551e+04 -1.54280e+04 -1.25465e+05 3.13790e+04 -9.40857e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 -3.44970e+01 1.97757e-04 DD step 32388999 load imb.: force 18.6% Step Time Lambda 32389000 647780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98234e+03 1.25064e+04 6.49463e+01 5.42868e+01 -9.10238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49059e+04 -1.53918e+04 -1.25714e+05 3.12850e+04 -9.44285e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 7.35122e+01 2.00579e-04 DD step 32389499 load imb.: force 18.3% Step Time Lambda 32389500 647790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01939e+03 1.22408e+04 4.43756e+01 7.10233e+01 -9.10259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47166e+04 -1.52749e+04 -1.25642e+05 3.13525e+04 -9.42894e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 3.26655e+01 2.00862e-04 DD step 32389999 load imb.: force 20.5% Step Time Lambda 32390000 647800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77832e+03 1.22836e+04 6.65886e+01 7.67600e+01 -9.02266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48226e+04 -1.52744e+04 -1.25118e+05 3.16163e+04 -9.35020e+04 Temperature Pressure (bar) Constr. rmsd 3.02425e+02 -7.74913e+00 1.90486e-04 DD step 32390499 load imb.: force 19.6% Step Time Lambda 32390500 647810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94733e+03 1.21489e+04 3.62036e+01 5.70491e+01 -9.11665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49767e+04 -1.53163e+04 -1.26270e+05 3.17664e+04 -9.45036e+04 Temperature Pressure (bar) Constr. rmsd 3.03861e+02 3.62460e+01 1.90225e-04 DD step 32390999 load imb.: force 21.1% Step Time Lambda 32391000 647820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11320e+03 1.21301e+04 4.76860e+01 7.54860e+01 -9.08370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47227e+04 -1.51913e+04 -1.25384e+05 3.17159e+04 -9.36686e+04 Temperature Pressure (bar) Constr. rmsd 3.03378e+02 3.77550e+01 1.89560e-04 DD step 32391499 load imb.: force 18.1% Step Time Lambda 32391500 647830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00032e+03 1.23633e+04 3.79221e+01 9.78145e+01 -9.12866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43004e+04 -1.51871e+04 -1.25275e+05 3.16917e+04 -9.35830e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 5.73509e+01 1.99939e-04 DD step 32391999 load imb.: force 18.0% Step Time Lambda 32392000 647840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07839e+03 1.22420e+04 4.52570e+01 5.26376e+01 -9.08265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49965e+04 -1.52239e+04 -1.25629e+05 3.16022e+04 -9.40264e+04 Temperature Pressure (bar) Constr. rmsd 3.02291e+02 8.28381e+01 2.01978e-04 DD step 32392499 load imb.: force 18.2% Step Time Lambda 32392500 647850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09926e+03 1.23372e+04 3.38530e+01 5.85820e+01 -9.09799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44370e+04 -1.54021e+04 -1.25290e+05 3.10932e+04 -9.41969e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 -4.20340e+01 1.89843e-04 DD step 32392999 load imb.: force 17.6% Step Time Lambda 32393000 647860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05527e+03 1.23922e+04 3.29851e+01 3.85118e+01 -9.07950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46126e+04 -1.53584e+04 -1.25247e+05 3.11856e+04 -9.40615e+04 Temperature Pressure (bar) Constr. rmsd 2.98305e+02 1.41844e+01 1.93839e-04 DD step 32393499 load imb.: force 20.4% Step Time Lambda 32393500 647870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16515e+03 1.20830e+04 3.35004e+01 5.07942e+01 -9.08804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44328e+04 -1.51832e+04 -1.25164e+05 3.21465e+04 -9.30174e+04 Temperature Pressure (bar) Constr. rmsd 3.07497e+02 -1.92765e+01 2.04128e-04 DD step 32393999 load imb.: force 18.7% Step Time Lambda 32394000 647880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92222e+03 1.21786e+04 3.97906e+01 7.18373e+01 -9.13433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41580e+04 -1.51619e+04 -1.25451e+05 3.15699e+04 -9.38809e+04 Temperature Pressure (bar) Constr. rmsd 3.01981e+02 3.76387e+01 1.89057e-04 DD step 32394499 load imb.: force 20.9% Step Time Lambda 32394500 647890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25105e+03 1.23142e+04 4.93582e+01 6.00578e+01 -9.13100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49116e+04 -1.53671e+04 -1.25914e+05 3.15187e+04 -9.43953e+04 Temperature Pressure (bar) Constr. rmsd 3.01492e+02 -3.76964e+01 1.92506e-04 DD step 32394999 load imb.: force 18.1% Step Time Lambda 32395000 647900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13126e+03 1.23520e+04 2.80748e+01 6.73661e+01 -9.09560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47115e+04 -1.54073e+04 -1.25496e+05 3.11700e+04 -9.43260e+04 Temperature Pressure (bar) Constr. rmsd 2.98156e+02 4.63727e+00 1.93253e-04 DD step 32395499 load imb.: force 17.2% Step Time Lambda 32395500 647910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15149e+03 1.22680e+04 4.71206e+01 5.64163e+01 -9.13768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52300e+04 -1.54965e+04 -1.26580e+05 3.10344e+04 -9.55459e+04 Temperature Pressure (bar) Constr. rmsd 2.96859e+02 -5.09251e+01 1.99129e-04 DD step 32395999 load imb.: force 17.1% Step Time Lambda 32396000 647920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00149e+03 1.21126e+04 5.55502e+01 8.04352e+01 -9.09249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43429e+04 -1.52235e+04 -1.25241e+05 3.12094e+04 -9.40318e+04 Temperature Pressure (bar) Constr. rmsd 2.98533e+02 8.30321e+01 1.91684e-04 DD step 32396499 load imb.: force 17.3% Step Time Lambda 32396500 647930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16468e+03 1.21789e+04 4.86842e+01 7.51421e+01 -9.12002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47058e+04 -1.53602e+04 -1.25799e+05 3.13381e+04 -9.44608e+04 Temperature Pressure (bar) Constr. rmsd 2.99764e+02 2.59098e+01 1.93151e-04 DD step 32396999 load imb.: force 19.0% Step Time Lambda 32397000 647940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10840e+03 1.22867e+04 3.75336e+01 6.01170e+01 -9.10664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49739e+04 -1.53721e+04 -1.25920e+05 3.12720e+04 -9.46476e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 5.48939e+01 1.95602e-04 DD step 32397499 load imb.: force 19.4% Step Time Lambda 32397500 647950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97592e+03 1.23901e+04 3.15166e+01 9.67988e+01 -9.11416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52711e+04 -1.52904e+04 -1.26209e+05 3.12335e+04 -9.49753e+04 Temperature Pressure (bar) Constr. rmsd 2.98764e+02 -5.51612e+01 2.00176e-04 DD step 32397999 load imb.: force 16.8% Step Time Lambda 32398000 647960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98436e+03 1.22012e+04 1.96201e+01 6.47365e+01 -9.09552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47148e+04 -1.51661e+04 -1.25566e+05 3.09617e+04 -9.46045e+04 Temperature Pressure (bar) Constr. rmsd 2.96164e+02 -9.95081e+01 1.90068e-04 DD step 32398499 load imb.: force 19.2% Step Time Lambda 32398500 647970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21194e+03 1.22540e+04 4.12855e+01 5.94975e+01 -9.07086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49608e+04 -1.52829e+04 -1.25386e+05 3.13642e+04 -9.40214e+04 Temperature Pressure (bar) Constr. rmsd 3.00014e+02 -5.72076e+01 1.90585e-04 DD step 32398999 load imb.: force 19.7% Step Time Lambda 32399000 647980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11319e+03 1.24775e+04 5.91363e+01 6.10949e+01 -9.12485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50847e+04 -1.53426e+04 -1.25965e+05 3.18175e+04 -9.41474e+04 Temperature Pressure (bar) Constr. rmsd 3.04350e+02 -1.44665e+01 1.99022e-04 DD step 32399499 load imb.: force 18.5% Step Time Lambda 32399500 647990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17881e+03 1.23831e+04 4.26522e+01 6.18080e+01 -9.10147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48429e+04 -1.53381e+04 -1.25529e+05 3.13307e+04 -9.41986e+04 Temperature Pressure (bar) Constr. rmsd 2.99693e+02 4.99293e+01 1.96990e-04 DD step 32399999 load imb.: force 21.8% Step Time Lambda 32400000 648000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94945e+03 1.23709e+04 5.66368e+01 8.25961e+01 -9.07622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51369e+04 -1.52973e+04 -1.25737e+05 3.13942e+04 -9.43426e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 4.72274e+01 2.00854e-04 DD step 32400499 load imb.: force 19.6% Step Time Lambda 32400500 648010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05734e+03 1.22293e+04 5.69932e+01 5.90210e+01 -9.14800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45682e+04 -1.52113e+04 -1.25857e+05 3.20658e+04 -9.37910e+04 Temperature Pressure (bar) Constr. rmsd 3.06725e+02 1.35054e+01 1.99845e-04 DD step 32400999 load imb.: force 20.2% Step Time Lambda 32401000 648020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85083e+03 1.24206e+04 3.41690e+01 6.32833e+01 -9.11326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48913e+04 -1.51582e+04 -1.25813e+05 3.10660e+04 -9.47472e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 -7.56765e+01 1.86789e-04 DD step 32401499 load imb.: force 18.0% Step Time Lambda 32401500 648030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11412e+03 1.22807e+04 4.76314e+01 7.07303e+01 -9.11409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49192e+04 -1.53019e+04 -1.25849e+05 3.14436e+04 -9.44052e+04 Temperature Pressure (bar) Constr. rmsd 3.00773e+02 -4.63560e+01 2.03590e-04 DD step 32401999 load imb.: force 18.3% Step Time Lambda 32402000 648040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14502e+03 1.23120e+04 4.26947e+01 4.38890e+01 -9.09679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49842e+04 -1.53207e+04 -1.25729e+05 3.12225e+04 -9.45067e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 -1.86289e+01 1.99897e-04 DD step 32402499 load imb.: force 18.7% Step Time Lambda 32402500 648050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05495e+03 1.20827e+04 2.45281e+01 7.01365e+01 -9.06332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42197e+04 -1.52243e+04 -1.24845e+05 3.13291e+04 -9.35158e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 -7.62378e+01 1.93928e-04 DD step 32402999 load imb.: force 20.3% Step Time Lambda 32403000 648060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05310e+03 1.25375e+04 2.86579e+01 6.18616e+01 -9.20209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57804e+04 -1.54024e+04 -1.27523e+05 3.14451e+04 -9.60776e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 -9.66348e+01 1.99426e-04 DD step 32403499 load imb.: force 18.1% Step Time Lambda 32403500 648070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01339e+03 1.21388e+04 4.08850e+01 5.44715e+01 -9.15212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44473e+04 -1.51415e+04 -1.25862e+05 3.13997e+04 -9.44628e+04 Temperature Pressure (bar) Constr. rmsd 3.00353e+02 -6.81380e+01 1.94514e-04 DD step 32403999 load imb.: force 20.2% Step Time Lambda 32404000 648080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91743e+03 1.24334e+04 5.47777e+01 7.18701e+01 -9.13819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52092e+04 -1.52216e+04 -1.26335e+05 3.16022e+04 -9.47331e+04 Temperature Pressure (bar) Constr. rmsd 3.02290e+02 -6.40755e+01 1.96169e-04 DD step 32404499 load imb.: force 18.4% Step Time Lambda 32404500 648090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10488e+03 1.21997e+04 4.74597e+01 5.70677e+01 -9.13740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46410e+04 -1.53618e+04 -1.25968e+05 3.16495e+04 -9.43182e+04 Temperature Pressure (bar) Constr. rmsd 3.02743e+02 1.38361e+01 2.03059e-04 DD step 32404999 load imb.: force 19.5% Step Time Lambda 32405000 648100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10658e+03 1.22275e+04 4.13775e+01 7.00296e+01 -9.13777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48397e+04 -1.52685e+04 -1.26040e+05 3.14964e+04 -9.45441e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 -8.30340e+01 2.08138e-04 DD step 32405499 load imb.: force 17.5% Step Time Lambda 32405500 648110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16652e+03 1.23115e+04 3.41046e+01 6.07353e+01 -9.07369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49588e+04 -1.52436e+04 -1.25367e+05 3.15633e+04 -9.38032e+04 Temperature Pressure (bar) Constr. rmsd 3.01918e+02 4.95186e+01 1.95738e-04 DD step 32405999 load imb.: force 17.1% Step Time Lambda 32406000 648120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84592e+03 1.21686e+04 3.70669e+01 7.22759e+01 -9.08101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50086e+04 -1.52270e+04 -1.25922e+05 3.11650e+04 -9.47568e+04 Temperature Pressure (bar) Constr. rmsd 2.98109e+02 1.46260e+01 1.96846e-04 DD step 32406499 load imb.: force 16.5% Step Time Lambda 32406500 648130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11048e+03 1.23098e+04 5.98584e+01 8.11755e+01 -9.08379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50201e+04 -1.53068e+04 -1.25604e+05 3.14228e+04 -9.41807e+04 Temperature Pressure (bar) Constr. rmsd 3.00574e+02 -3.13933e+01 1.97501e-04 DD step 32406999 load imb.: force 22.2% Step Time Lambda 32407000 648140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15558e+03 1.21448e+04 5.79535e+01 8.52033e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43128e+04 -1.50728e+04 -1.25018e+05 3.07078e+04 -9.43106e+04 Temperature Pressure (bar) Constr. rmsd 2.93735e+02 -7.07392e+01 1.90174e-04 DD step 32407499 load imb.: force 17.8% Step Time Lambda 32407500 648150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03970e+03 1.24182e+04 2.64660e+01 5.93310e+01 -9.09326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47812e+04 -1.53675e+04 -1.25538e+05 3.15810e+04 -9.39566e+04 Temperature Pressure (bar) Constr. rmsd 3.02087e+02 -2.29490e+01 2.01208e-04 DD step 32407999 load imb.: force 17.3% Step Time Lambda 32408000 648160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14534e+03 1.17741e+04 4.83786e+01 7.79875e+01 -9.10361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44270e+04 -1.50681e+04 -1.25485e+05 3.13771e+04 -9.41083e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 7.17642e+01 2.10490e-04 DD step 32408499 load imb.: force 17.0% Step Time Lambda 32408500 648170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92571e+03 1.21809e+04 2.40668e+01 5.82091e+01 -9.09999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46027e+04 -1.51093e+04 -1.25523e+05 3.13027e+04 -9.42203e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 -1.51641e+01 1.93414e-04 DD step 32408999 load imb.: force 19.3% Step Time Lambda 32409000 648180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25114e+03 1.23343e+04 3.99518e+01 8.04002e+01 -9.16444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49399e+04 -1.53844e+04 -1.26263e+05 3.16905e+04 -9.45723e+04 Temperature Pressure (bar) Constr. rmsd 3.03135e+02 -1.15117e+01 2.00200e-04 DD step 32409499 load imb.: force 20.6% Step Time Lambda 32409500 648190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17885e+03 1.24866e+04 3.68915e+01 5.47799e+01 -9.10571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48209e+04 -1.54703e+04 -1.25591e+05 3.14638e+04 -9.41274e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 -1.17721e+02 1.97062e-04 DD step 32409999 load imb.: force 16.4% Step Time Lambda 32410000 648200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18177e+03 1.23283e+04 4.02969e+01 8.37703e+01 -9.08377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51533e+04 -1.54958e+04 -1.25853e+05 3.14055e+04 -9.44471e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 5.05391e-01 1.95294e-04 DD step 32410499 load imb.: force 19.4% Step Time Lambda 32410500 648210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03079e+03 1.24027e+04 3.92902e+01 5.17319e+01 -9.12469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58154e+04 -1.53768e+04 -1.26915e+05 3.12141e+04 -9.57005e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 4.44835e+01 1.96391e-04 DD step 32410999 load imb.: force 18.6% Step Time Lambda 32411000 648220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10033e+03 1.23121e+04 3.58269e+01 8.96004e+01 -9.11176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52840e+04 -1.52849e+04 -1.26149e+05 3.12898e+04 -9.48589e+04 Temperature Pressure (bar) Constr. rmsd 2.99302e+02 6.08549e+01 1.93216e-04 DD step 32411499 load imb.: force 20.4% Step Time Lambda 32411500 648230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14612e+03 1.26028e+04 3.33567e+01 7.46221e+01 -9.11512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56324e+04 -1.54807e+04 -1.26407e+05 3.14780e+04 -9.49294e+04 Temperature Pressure (bar) Constr. rmsd 3.01102e+02 -2.40739e+01 1.99337e-04 DD step 32411999 load imb.: force 17.6% Step Time Lambda 32412000 648240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16809e+03 1.20816e+04 4.02789e+01 6.70441e+01 -9.09930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53079e+04 -1.53337e+04 -1.26277e+05 3.16076e+04 -9.46698e+04 Temperature Pressure (bar) Constr. rmsd 3.02343e+02 -8.12647e+00 2.04098e-04 DD step 32412499 load imb.: force 18.0% Step Time Lambda 32412500 648250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10714e+03 1.21111e+04 5.44030e+01 8.57412e+01 -9.12909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45409e+04 -1.52208e+04 -1.25694e+05 3.14595e+04 -9.42346e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 3.01843e+01 1.98989e-04 DD step 32412999 load imb.: force 20.8% Step Time Lambda 32413000 648260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23987e+03 1.21118e+04 3.34444e+01 6.24448e+01 -9.09520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49732e+04 -1.52089e+04 -1.25687e+05 3.14293e+04 -9.42573e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 1.32935e+02 2.01678e-04 DD step 32413499 load imb.: force 19.4% Step Time Lambda 32413500 648270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98517e+03 1.19819e+04 3.90896e+01 6.23784e+01 -9.11183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43348e+04 -1.52280e+04 -1.25613e+05 3.16635e+04 -9.39492e+04 Temperature Pressure (bar) Constr. rmsd 3.02877e+02 -3.10518e+00 2.11362e-04 DD step 32413999 load imb.: force 19.0% Step Time Lambda 32414000 648280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17644e+03 1.21469e+04 3.70895e+01 6.99275e+01 -9.10746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51458e+04 -1.52843e+04 -1.26074e+05 3.15308e+04 -9.45436e+04 Temperature Pressure (bar) Constr. rmsd 3.01608e+02 -1.72979e+02 1.77373e-04 DD step 32414499 load imb.: force 18.3% Step Time Lambda 32414500 648290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89014e+03 1.23569e+04 3.41648e+01 8.05742e+01 -9.09239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52505e+04 -1.52499e+04 -1.26062e+05 3.14131e+04 -9.46494e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 -1.57687e+01 1.95404e-04 DD step 32414999 load imb.: force 22.6% Step Time Lambda 32415000 648300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79766e+03 1.22921e+04 3.15229e+01 4.68065e+01 -9.02861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49852e+04 -1.52405e+04 -1.25344e+05 3.12108e+04 -9.41328e+04 Temperature Pressure (bar) Constr. rmsd 2.98547e+02 -2.13504e+01 1.96190e-04 DD step 32415499 load imb.: force 18.3% Step Time Lambda 32415500 648310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10921e+03 1.22303e+04 3.63500e+01 8.27354e+01 -9.07988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50964e+04 -1.51744e+04 -1.25611e+05 3.17097e+04 -9.39012e+04 Temperature Pressure (bar) Constr. rmsd 3.03319e+02 2.63366e+01 1.83862e-04 DD step 32415999 load imb.: force 20.6% Step Time Lambda 32416000 648320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87534e+03 1.22705e+04 3.12818e+01 7.39083e+01 -9.11663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49495e+04 -1.51944e+04 -1.26059e+05 3.15849e+04 -9.44743e+04 Temperature Pressure (bar) Constr. rmsd 3.02125e+02 -4.49867e+00 1.94256e-04 DD step 32416499 load imb.: force 18.0% Step Time Lambda 32416500 648330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11273e+03 1.21832e+04 3.09843e+01 6.45306e+01 -9.12941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47998e+04 -1.52622e+04 -1.25965e+05 3.13404e+04 -9.46244e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 2.44187e+01 1.96673e-04 DD step 32416999 load imb.: force 19.2% Step Time Lambda 32417000 648340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18683e+03 1.22839e+04 2.38957e+01 7.97164e+01 -9.11468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47348e+04 -1.53866e+04 -1.25694e+05 3.12171e+04 -9.44768e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 8.12944e+01 1.91032e-04 DD step 32417499 load imb.: force 22.4% Step Time Lambda 32417500 648350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19053e+03 1.20474e+04 3.07759e+01 5.82206e+01 -9.08660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46609e+04 -1.51850e+04 -1.25385e+05 3.12098e+04 -9.41753e+04 Temperature Pressure (bar) Constr. rmsd 2.98537e+02 -5.84251e+00 1.95823e-04 DD step 32417999 load imb.: force 21.9% Step Time Lambda 32418000 648360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03957e+03 1.24335e+04 4.87295e+01 6.61405e+01 -9.05283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49620e+04 -1.54886e+04 -1.25391e+05 3.07479e+04 -9.46430e+04 Temperature Pressure (bar) Constr. rmsd 2.94119e+02 -4.05871e+01 2.22716e-04 DD step 32418499 load imb.: force 17.6% Step Time Lambda 32418500 648370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17381e+03 1.23309e+04 3.07674e+01 4.51273e+01 -9.11680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54393e+04 -1.54712e+04 -1.26498e+05 3.13578e+04 -9.51401e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 4.80837e+01 1.90430e-04 DD step 32418999 load imb.: force 20.8% Step Time Lambda 32419000 648380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08666e+03 1.22195e+04 3.51023e+01 6.55492e+01 -9.15085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47565e+04 -1.52321e+04 -1.26090e+05 3.07847e+04 -9.53056e+04 Temperature Pressure (bar) Constr. rmsd 2.94471e+02 -2.22276e+01 2.02163e-04 DD step 32419499 load imb.: force 18.5% Step Time Lambda 32419500 648390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99824e+03 1.22078e+04 3.37922e+01 4.71770e+01 -9.08689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46984e+04 -1.50870e+04 -1.25367e+05 3.13417e+04 -9.40256e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 -5.24110e+01 1.99081e-04 DD step 32419999 load imb.: force 19.1% Step Time Lambda 32420000 648400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16075e+03 1.22193e+04 1.92549e+01 5.34474e+01 -9.11226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46646e+04 -1.53675e+04 -1.25702e+05 3.09516e+04 -9.47504e+04 Temperature Pressure (bar) Constr. rmsd 2.96067e+02 -6.67821e+01 1.97763e-04 DD step 32420499 load imb.: force 19.0% Step Time Lambda 32420500 648410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99439e+03 1.21988e+04 5.01810e+01 7.07309e+01 -9.18173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45815e+04 -1.51666e+04 -1.26251e+05 3.16510e+04 -9.46004e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 -1.72969e+01 1.87870e-04 DD step 32420999 load imb.: force 19.5% Step Time Lambda 32421000 648420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06646e+03 1.24261e+04 3.51922e+01 3.91069e+01 -9.17561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49330e+04 -1.54236e+04 -1.26546e+05 3.12828e+04 -9.52629e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 -7.78041e+01 2.03894e-04 DD step 32421499 load imb.: force 22.1% Step Time Lambda 32421500 648430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14993e+03 1.20526e+04 3.29224e+01 7.23528e+01 -9.17336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47032e+04 -1.51631e+04 -1.26292e+05 3.10589e+04 -9.52332e+04 Temperature Pressure (bar) Constr. rmsd 2.97094e+02 -5.13736e+01 1.88097e-04 DD step 32421999 load imb.: force 17.8% Step Time Lambda 32422000 648440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10505e+03 1.23561e+04 2.94726e+01 7.49581e+01 -9.12755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46235e+04 -1.53760e+04 -1.25709e+05 3.12709e+04 -9.44385e+04 Temperature Pressure (bar) Constr. rmsd 2.99121e+02 -5.27622e+01 1.94403e-04 DD step 32422499 load imb.: force 21.3% Step Time Lambda 32422500 648450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24083e+03 1.19080e+04 5.17417e+01 6.09461e+01 -9.15172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46588e+04 -1.51620e+04 -1.26076e+05 3.17335e+04 -9.43429e+04 Temperature Pressure (bar) Constr. rmsd 3.03547e+02 2.74213e+00 1.93274e-04 DD step 32422999 load imb.: force 17.7% Step Time Lambda 32423000 648460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28721e+03 1.23162e+04 3.66116e+01 6.85642e+01 -9.11298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49975e+04 -1.53693e+04 -1.25788e+05 3.13948e+04 -9.43932e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 -3.33375e+01 2.05886e-04 DD step 32423499 load imb.: force 18.9% Step Time Lambda 32423500 648470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08190e+03 1.21734e+04 4.76699e+01 8.31365e+01 -9.11613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50034e+04 -1.51361e+04 -1.25915e+05 3.11916e+04 -9.47231e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 -7.58380e+01 1.91165e-04 DD step 32423999 load imb.: force 17.4% Step Time Lambda 32424000 648480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00771e+03 1.23849e+04 3.51353e+01 4.60502e+01 -9.10901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44144e+04 -1.53416e+04 -1.25372e+05 3.12615e+04 -9.41108e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 -2.87263e+01 1.97975e-04 DD step 32424499 load imb.: force 21.6% Step Time Lambda 32424500 648490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29642e+03 1.21409e+04 4.46069e+01 8.12116e+01 -9.09025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48212e+04 -1.54002e+04 -1.25561e+05 3.17546e+04 -9.38062e+04 Temperature Pressure (bar) Constr. rmsd 3.03748e+02 -3.12048e+01 1.97607e-04 DD step 32424999 load imb.: force 15.4% Step Time Lambda 32425000 648500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18953e+03 1.24537e+04 4.05770e+01 6.90159e+01 -9.15266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43782e+04 -1.53216e+04 -1.25474e+05 3.13572e+04 -9.41164e+04 Temperature Pressure (bar) Constr. rmsd 2.99947e+02 -5.75368e+01 1.94251e-04 DD step 32425499 load imb.: force 19.0% Step Time Lambda 32425500 648510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97470e+03 1.19738e+04 4.55362e+01 4.54345e+01 -9.12090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42577e+04 -1.50672e+04 -1.25494e+05 3.12354e+04 -9.42590e+04 Temperature Pressure (bar) Constr. rmsd 2.98782e+02 -1.67873e+01 2.03566e-04 DD step 32425999 load imb.: force 20.0% Step Time Lambda 32426000 648520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02131e+03 1.23429e+04 4.22822e+01 7.97356e+01 -9.10825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50818e+04 -1.52847e+04 -1.25963e+05 3.16642e+04 -9.42986e+04 Temperature Pressure (bar) Constr. rmsd 3.02883e+02 -5.14962e+01 2.00006e-04 DD step 32426499 load imb.: force 17.7% Step Time Lambda 32426500 648530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21271e+03 1.22289e+04 3.23448e+01 9.47408e+01 -9.10365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52619e+04 -1.52739e+04 -1.26003e+05 3.10886e+04 -9.49149e+04 Temperature Pressure (bar) Constr. rmsd 2.97377e+02 -3.45443e+01 1.80827e-04 DD step 32426999 load imb.: force 19.1% Step Time Lambda 32427000 648540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20180e+03 1.22201e+04 4.38525e+01 6.81147e+01 -9.10161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50390e+04 -1.53092e+04 -1.25830e+05 3.13246e+04 -9.45058e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 6.12939e+01 1.96138e-04 DD step 32427499 load imb.: force 18.5% Step Time Lambda 32427500 648550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77359e+03 1.23856e+04 3.92191e+01 6.13619e+01 -9.10962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47450e+04 -1.52050e+04 -1.25786e+05 3.17212e+04 -9.40652e+04 Temperature Pressure (bar) Constr. rmsd 3.03428e+02 -8.55339e+00 1.91473e-04 DD step 32427999 load imb.: force 18.0% Step Time Lambda 32428000 648560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12316e+03 1.21509e+04 5.86068e+01 7.56262e+01 -9.09569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44105e+04 -1.52550e+04 -1.25214e+05 3.20607e+04 -9.31534e+04 Temperature Pressure (bar) Constr. rmsd 3.06676e+02 -3.61508e+01 1.92798e-04 DD step 32428499 load imb.: force 18.6% Step Time Lambda 32428500 648570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01805e+03 1.24635e+04 2.83386e+01 5.09132e+01 -9.13132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49035e+04 -1.53963e+04 -1.26052e+05 3.16019e+04 -9.44502e+04 Temperature Pressure (bar) Constr. rmsd 3.02287e+02 4.77145e+00 1.99318e-04 DD step 32428999 load imb.: force 21.8% Step Time Lambda 32429000 648580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90479e+03 1.21566e+04 3.68595e+01 7.01483e+01 -9.06460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48362e+04 -1.51928e+04 -1.25507e+05 3.13448e+04 -9.41617e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 -4.39694e+01 1.92623e-04 DD step 32429499 load imb.: force 17.8% Step Time Lambda 32429500 648590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07545e+03 1.22728e+04 2.15480e+01 6.51276e+01 -9.14997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53255e+04 -1.53569e+04 -1.26747e+05 3.16119e+04 -9.51353e+04 Temperature Pressure (bar) Constr. rmsd 3.02383e+02 3.22939e+01 2.04679e-04 DD step 32429999 load imb.: force 19.0% Step Time Lambda 32430000 648600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96969e+03 1.19691e+04 5.48221e+01 5.70111e+01 -9.05643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44759e+04 -1.52115e+04 -1.25201e+05 3.20185e+04 -9.31826e+04 Temperature Pressure (bar) Constr. rmsd 3.06273e+02 -4.76760e+01 1.98419e-04 DD step 32430499 load imb.: force 21.9% Step Time Lambda 32430500 648610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03419e+03 1.21349e+04 3.53985e+01 6.84644e+01 -9.08976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46847e+04 -1.52164e+04 -1.25526e+05 3.13775e+04 -9.41482e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 2.51596e+01 1.95588e-04 DD step 32430999 load imb.: force 18.0% Step Time Lambda 32431000 648620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13715e+03 1.23050e+04 3.63648e+01 5.70731e+01 -9.09386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51105e+04 -1.53152e+04 -1.25829e+05 3.06416e+04 -9.51872e+04 Temperature Pressure (bar) Constr. rmsd 2.93102e+02 -2.40434e+01 1.84846e-04 DD step 32431499 load imb.: force 20.0% Step Time Lambda 32431500 648630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22201e+03 1.18836e+04 3.76985e+01 5.40773e+01 -9.07075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46634e+04 -1.51517e+04 -1.25325e+05 3.08176e+04 -9.45076e+04 Temperature Pressure (bar) Constr. rmsd 2.94785e+02 4.71683e+01 1.89673e-04 DD step 32431999 load imb.: force 17.4% Step Time Lambda 32432000 648640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97467e+03 1.22048e+04 5.86917e+01 5.43644e+01 -9.11599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46181e+04 -1.51178e+04 -1.25603e+05 3.17382e+04 -9.38651e+04 Temperature Pressure (bar) Constr. rmsd 3.03591e+02 9.08667e+01 1.91564e-04 DD step 32432499 load imb.: force 18.0% Step Time Lambda 32432500 648650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07280e+03 1.24574e+04 3.11936e+01 6.30454e+01 -9.06811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50524e+04 -1.54444e+04 -1.25553e+05 3.14341e+04 -9.41193e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 -1.64665e+01 1.85411e-04 DD step 32432999 load imb.: force 18.3% Step Time Lambda 32433000 648660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06212e+03 1.20418e+04 2.24198e+01 6.22956e+01 -9.11135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38796e+04 -1.51838e+04 -1.24988e+05 3.14503e+04 -9.35379e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 -1.45385e+02 1.91884e-04 DD step 32433499 load imb.: force 21.0% Step Time Lambda 32433500 648670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10115e+03 1.22371e+04 3.69641e+01 8.32021e+01 -9.10134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50299e+04 -1.52871e+04 -1.25872e+05 3.16688e+04 -9.42032e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 -1.91911e+01 1.98732e-04 DD step 32433999 load imb.: force 20.1% Step Time Lambda 32434000 648680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16071e+03 1.21557e+04 3.53139e+01 6.59863e+01 -9.18024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42609e+04 -1.52721e+04 -1.25918e+05 3.14710e+04 -9.44468e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 2.42835e+01 1.97862e-04 DD step 32434499 load imb.: force 18.3% Step Time Lambda 32434500 648690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86679e+03 1.23172e+04 5.35397e+01 7.44497e+01 -9.14996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48499e+04 -1.53376e+04 -1.26375e+05 3.13975e+04 -9.49777e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 -1.27417e+01 2.00530e-04 DD step 32434999 load imb.: force 18.8% Step Time Lambda 32435000 648700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77700e+03 1.21465e+04 2.73749e+01 6.95492e+01 -9.09562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53737e+04 -1.51772e+04 -1.26487e+05 3.06632e+04 -9.58234e+04 Temperature Pressure (bar) Constr. rmsd 2.93309e+02 2.78689e+01 1.83739e-04 DD step 32435499 load imb.: force 20.5% Step Time Lambda 32435500 648710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90394e+03 1.24273e+04 4.34420e+01 7.33918e+01 -9.06589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59437e+04 -1.54754e+04 -1.26630e+05 3.15669e+04 -9.50632e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 -1.72304e+01 2.04874e-04 DD step 32435999 load imb.: force 19.3% Step Time Lambda 32436000 648720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97081e+03 1.21397e+04 1.71530e+01 5.46944e+01 -9.10735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46828e+04 -1.52823e+04 -1.25856e+05 3.14250e+04 -9.44313e+04 Temperature Pressure (bar) Constr. rmsd 3.00596e+02 1.18722e+01 2.00713e-04 DD step 32436499 load imb.: force 19.1% Step Time Lambda 32436500 648730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93656e+03 1.25345e+04 3.80160e+01 6.07064e+01 -9.08458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52271e+04 -1.52787e+04 -1.25782e+05 3.19438e+04 -9.38380e+04 Temperature Pressure (bar) Constr. rmsd 3.05558e+02 7.73656e+01 2.06274e-04 DD step 32436999 load imb.: force 19.2% Step Time Lambda 32437000 648740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07499e+03 1.23055e+04 2.60229e+01 6.85442e+01 -9.16898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45526e+04 -1.52413e+04 -1.26009e+05 3.09604e+04 -9.50481e+04 Temperature Pressure (bar) Constr. rmsd 2.96152e+02 4.09392e+01 1.99622e-04 DD step 32437499 load imb.: force 18.8% Step Time Lambda 32437500 648750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95241e+03 1.23659e+04 3.29389e+01 5.85258e+01 -9.10037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51085e+04 -1.53284e+04 -1.26031e+05 3.14822e+04 -9.45486e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 9.20286e+01 1.96652e-04 DD step 32437999 load imb.: force 19.4% Step Time Lambda 32438000 648760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17751e+03 1.22061e+04 2.43589e+01 8.30834e+01 -9.14987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47397e+04 -1.53742e+04 -1.26122e+05 3.10355e+04 -9.50860e+04 Temperature Pressure (bar) Constr. rmsd 2.96870e+02 -6.13921e+01 1.81542e-04 DD step 32438499 load imb.: force 17.6% Step Time Lambda 32438500 648770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87062e+03 1.23289e+04 2.39728e+01 9.65162e+01 -9.05052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53021e+04 -1.53056e+04 -1.25793e+05 3.14289e+04 -9.43640e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 3.25286e+01 1.90421e-04 DD step 32438999 load imb.: force 18.0% Step Time Lambda 32439000 648780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00425e+03 1.20540e+04 3.87487e+01 6.07703e+01 -9.15726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40451e+04 -1.51294e+04 -1.25589e+05 3.16120e+04 -9.39773e+04 Temperature Pressure (bar) Constr. rmsd 3.02385e+02 6.56958e+01 1.92608e-04 DD step 32439499 load imb.: force 20.5% Step Time Lambda 32439500 648790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19528e+03 1.22722e+04 1.99082e+01 5.06852e+01 -9.15348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45133e+04 -1.53210e+04 -1.25831e+05 3.15703e+04 -9.42607e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 -6.29033e+01 2.10479e-04 DD step 32439999 load imb.: force 20.7% Step Time Lambda 32440000 648800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10583e+03 1.23548e+04 5.44874e+01 7.12022e+01 -9.09402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47454e+04 -1.54054e+04 -1.25505e+05 3.14700e+04 -9.40347e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 5.93561e+01 1.94978e-04 DD step 32440499 load imb.: force 23.1% Step Time Lambda 32440500 648810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19819e+03 1.21486e+04 4.10901e+01 5.38754e+01 -9.13027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52161e+04 -1.54176e+04 -1.26495e+05 3.15274e+04 -9.49673e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 1.00747e+02 2.03153e-04 DD step 32440999 load imb.: force 19.9% Step Time Lambda 32441000 648820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13325e+03 1.25318e+04 3.69022e+01 6.73525e+01 -9.12997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54081e+04 -1.54137e+04 -1.26352e+05 3.13555e+04 -9.49967e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 6.92297e+01 1.93578e-04 DD step 32441499 load imb.: force 17.0% Step Time Lambda 32441500 648830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09969e+03 1.20064e+04 4.53329e+01 8.58431e+01 -9.08465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40751e+04 -1.50793e+04 -1.24764e+05 3.15320e+04 -9.32316e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 2.28261e+00 1.96702e-04 DD step 32441999 load imb.: force 19.4% Step Time Lambda 32442000 648840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23011e+03 1.22535e+04 2.89978e+01 4.67259e+01 -9.08397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43983e+04 -1.53536e+04 -1.25032e+05 3.14225e+04 -9.36098e+04 Temperature Pressure (bar) Constr. rmsd 3.00572e+02 5.33049e+01 1.99973e-04 DD step 32442499 load imb.: force 17.4% Step Time Lambda 32442500 648850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08594e+03 1.22757e+04 4.70126e+01 4.61888e+01 -9.12875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51680e+04 -1.52878e+04 -1.26288e+05 3.09461e+04 -9.53423e+04 Temperature Pressure (bar) Constr. rmsd 2.96014e+02 5.00875e+01 1.89121e-04 DD step 32442999 load imb.: force 20.4% Step Time Lambda 32443000 648860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99872e+03 1.24123e+04 4.09190e+01 8.24766e+01 -9.12695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54557e+04 -1.52881e+04 -1.26479e+05 3.15380e+04 -9.49409e+04 Temperature Pressure (bar) Constr. rmsd 3.01676e+02 9.70201e+00 1.94613e-04 DD step 32443499 load imb.: force 19.1% Step Time Lambda 32443500 648870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91179e+03 1.22507e+04 4.91012e+01 7.22720e+01 -9.15665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50016e+04 -1.51601e+04 -1.26444e+05 3.14655e+04 -9.49789e+04 Temperature Pressure (bar) Constr. rmsd 3.00982e+02 -3.50822e+01 1.94324e-04 DD step 32443999 load imb.: force 17.8% Step Time Lambda 32444000 648880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25158e+03 1.24556e+04 4.29722e+01 8.25744e+01 -9.14432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46583e+04 -1.53606e+04 -1.25629e+05 3.12778e+04 -9.43515e+04 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 4.76605e+01 2.02469e-04 DD step 32444499 load imb.: force 22.8% Step Time Lambda 32444500 648890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24422e+03 1.23149e+04 4.88686e+01 6.29822e+01 -9.09875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44966e+04 -1.54478e+04 -1.25261e+05 3.13609e+04 -9.39000e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 6.19175e+00 1.99595e-04 DD step 32444999 load imb.: force 19.7% Step Time Lambda 32445000 648900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10334e+03 1.24693e+04 4.11563e+01 6.47533e+01 -9.13347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47265e+04 -1.54459e+04 -1.25829e+05 3.16223e+04 -9.42063e+04 Temperature Pressure (bar) Constr. rmsd 3.02483e+02 -5.74517e+01 2.02341e-04 DD step 32445499 load imb.: force 15.4% Step Time Lambda 32445500 648910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93337e+03 1.22519e+04 4.32730e+01 6.49538e+01 -9.13696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49367e+04 -1.52016e+04 -1.26214e+05 3.15033e+04 -9.47110e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 -1.46707e+00 2.08877e-04 DD step 32445999 load imb.: force 18.1% Step Time Lambda 32446000 648920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05422e+03 1.24700e+04 3.15843e+01 8.19639e+01 -9.15034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53695e+04 -1.52612e+04 -1.26496e+05 3.13286e+04 -9.51677e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 3.90268e+01 2.01901e-04 DD step 32446499 load imb.: force 19.8% Step Time Lambda 32446500 648930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10206e+03 1.22184e+04 2.30025e+01 8.06846e+01 -9.14378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43820e+04 -1.51751e+04 -1.25571e+05 3.12803e+04 -9.42903e+04 Temperature Pressure (bar) Constr. rmsd 2.99212e+02 -1.68914e+01 2.04364e-04 DD step 32446999 load imb.: force 20.5% Step Time Lambda 32447000 648940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98187e+03 1.22615e+04 3.04079e+01 4.35590e+01 -9.11907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49630e+04 -1.51547e+04 -1.25991e+05 3.16437e+04 -9.43473e+04 Temperature Pressure (bar) Constr. rmsd 3.02687e+02 5.76060e+01 1.98550e-04 DD step 32447499 load imb.: force 19.4% Step Time Lambda 32447500 648950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03472e+03 1.22674e+04 2.72493e+01 8.43085e+01 -9.10753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43976e+04 -1.53529e+04 -1.25412e+05 3.16595e+04 -9.37528e+04 Temperature Pressure (bar) Constr. rmsd 3.02838e+02 -1.51547e+01 2.00458e-04 DD step 32447999 load imb.: force 19.7% Step Time Lambda 32448000 648960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85982e+03 1.23475e+04 4.13212e+01 6.29854e+01 -9.07713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49621e+04 -1.51666e+04 -1.25588e+05 3.10462e+04 -9.45422e+04 Temperature Pressure (bar) Constr. rmsd 2.96972e+02 3.60071e+01 1.97339e-04 DD step 32448499 load imb.: force 18.1% Step Time Lambda 32448500 648970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14409e+03 1.23411e+04 2.81504e+01 6.90225e+01 -9.17573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40220e+04 -1.52340e+04 -1.25431e+05 3.13481e+04 -9.40827e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 5.78239e+01 1.94070e-04 DD step 32448999 load imb.: force 21.3% Step Time Lambda 32449000 648980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03895e+03 1.21466e+04 2.54386e+01 5.26414e+01 -9.07002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46078e+04 -1.52166e+04 -1.25261e+05 3.15364e+04 -9.37245e+04 Temperature Pressure (bar) Constr. rmsd 3.01661e+02 -7.68511e+00 1.88407e-04 DD step 32449499 load imb.: force 18.3% Step Time Lambda 32449500 648990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93257e+03 1.21263e+04 4.66687e+01 7.28915e+01 -9.06966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51771e+04 -1.52247e+04 -1.25920e+05 3.17055e+04 -9.42144e+04 Temperature Pressure (bar) Constr. rmsd 3.03279e+02 1.48810e+01 1.94438e-04 DD step 32449999 load imb.: force 18.9% Step Time Lambda 32450000 649000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25530e+03 1.21637e+04 4.12252e+01 7.55790e+01 -9.13143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45036e+04 -1.52169e+04 -1.25499e+05 3.14902e+04 -9.40089e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 1.54035e+01 1.93068e-04 DD step 32450499 load imb.: force 20.6% Step Time Lambda 32450500 649010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89576e+03 1.21710e+04 4.52879e+01 5.66379e+01 -9.05975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48353e+04 -1.51453e+04 -1.25409e+05 3.13803e+04 -9.40292e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 7.42416e+01 1.90941e-04 DD step 32450999 load imb.: force 19.9% Step Time Lambda 32451000 649020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08934e+03 1.22400e+04 4.71519e+01 7.76447e+01 -9.15985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47206e+04 -1.52083e+04 -1.26073e+05 3.15038e+04 -9.45695e+04 Temperature Pressure (bar) Constr. rmsd 3.01349e+02 -5.68170e+01 1.94906e-04 DD step 32451499 load imb.: force 20.1% Step Time Lambda 32451500 649030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11264e+03 1.20506e+04 2.31385e+01 7.35676e+01 -9.09344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44933e+04 -1.52949e+04 -1.25463e+05 3.10793e+04 -9.43834e+04 Temperature Pressure (bar) Constr. rmsd 2.97288e+02 -1.06168e+01 1.88406e-04 DD step 32451999 load imb.: force 18.1% Step Time Lambda 32452000 649040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07211e+03 1.22579e+04 5.50846e+01 5.67126e+01 -9.07593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43088e+04 -1.51909e+04 -1.24817e+05 3.15004e+04 -9.33167e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 1.19028e+01 1.96241e-04 DD step 32452499 load imb.: force 21.0% Step Time Lambda 32452500 649050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11738e+03 1.22640e+04 4.05977e+01 7.51093e+01 -9.11495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48501e+04 -1.53527e+04 -1.25855e+05 3.15434e+04 -9.43117e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 3.91563e+01 1.89535e-04 DD step 32452999 load imb.: force 16.9% Step Time Lambda 32453000 649060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00622e+03 1.21537e+04 1.92846e+01 5.39916e+01 -9.13598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44749e+04 -1.52763e+04 -1.25878e+05 3.13544e+04 -9.45235e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 -1.19444e+01 1.87488e-04 DD step 32453499 load imb.: force 22.9% Step Time Lambda 32453500 649070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22389e+03 1.19548e+04 4.54184e+01 6.74994e+01 -9.10909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47383e+04 -1.52496e+04 -1.25787e+05 3.10312e+04 -9.47562e+04 Temperature Pressure (bar) Constr. rmsd 2.96828e+02 4.13017e-01 1.79213e-04 DD step 32453999 load imb.: force 17.8% Step Time Lambda 32454000 649080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99492e+03 1.21173e+04 4.06531e+01 5.90576e+01 -9.11916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44670e+04 -1.51793e+04 -1.25626e+05 3.12354e+04 -9.43906e+04 Temperature Pressure (bar) Constr. rmsd 2.98782e+02 -3.43309e+01 1.93725e-04 DD step 32454499 load imb.: force 20.7% Step Time Lambda 32454500 649090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11230e+03 1.26166e+04 6.38372e+01 3.63420e+01 -9.10838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56022e+04 -1.55271e+04 -1.26384e+05 3.11127e+04 -9.52714e+04 Temperature Pressure (bar) Constr. rmsd 2.97608e+02 1.00491e+01 1.96109e-04 DD step 32454999 load imb.: force 21.0% Step Time Lambda 32455000 649100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04053e+03 1.22813e+04 3.23229e+01 5.67567e+01 -9.15876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48806e+04 -1.52251e+04 -1.26282e+05 3.14515e+04 -9.48308e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 -1.81214e+01 1.95137e-04 DD step 32455499 load imb.: force 19.4% Step Time Lambda 32455500 649110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93998e+03 1.22876e+04 2.75950e+01 5.77499e+01 -9.11024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49042e+04 -1.53305e+04 -1.26024e+05 3.09875e+04 -9.50368e+04 Temperature Pressure (bar) Constr. rmsd 2.96411e+02 -7.05971e+01 1.85099e-04 DD step 32455999 load imb.: force 19.9% Step Time Lambda 32456000 649120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11683e+03 1.22481e+04 2.38335e+01 5.71259e+01 -9.09698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44937e+04 -1.52030e+04 -1.25221e+05 3.13669e+04 -9.38537e+04 Temperature Pressure (bar) Constr. rmsd 3.00040e+02 -2.46453e+00 1.96343e-04 DD step 32456499 load imb.: force 20.3% Step Time Lambda 32456500 649130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02229e+03 1.23027e+04 3.47411e+01 6.80756e+01 -9.13984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48079e+04 -1.53408e+04 -1.26119e+05 3.11602e+04 -9.49590e+04 Temperature Pressure (bar) Constr. rmsd 2.98063e+02 -1.00731e+02 1.99854e-04 DD step 32456999 load imb.: force 18.2% Step Time Lambda 32457000 649140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14194e+03 1.23499e+04 4.12830e+01 6.41983e+01 -9.10689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54655e+04 -1.54113e+04 -1.26348e+05 3.11051e+04 -9.52432e+04 Temperature Pressure (bar) Constr. rmsd 2.97536e+02 -6.09455e+01 2.03623e-04 DD step 32457499 load imb.: force 22.1% Step Time Lambda 32457500 649150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08651e+03 1.22184e+04 3.95564e+01 6.91319e+01 -9.11616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48738e+04 -1.54008e+04 -1.26023e+05 3.13116e+04 -9.47111e+04 Temperature Pressure (bar) Constr. rmsd 2.99511e+02 -1.25736e+02 1.90355e-04 DD step 32457999 load imb.: force 16.7% Step Time Lambda 32458000 649160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00088e+03 1.22127e+04 2.87572e+01 5.18463e+01 -9.13782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52149e+04 -1.52725e+04 -1.26571e+05 3.09330e+04 -9.56385e+04 Temperature Pressure (bar) Constr. rmsd 2.95889e+02 1.32215e+02 2.03051e-04 DD step 32458499 load imb.: force 19.7% Step Time Lambda 32458500 649170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96135e+03 1.20724e+04 4.31646e+01 6.19971e+01 -9.18803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47237e+04 -1.52610e+04 -1.26726e+05 3.14307e+04 -9.52955e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 -1.00302e+02 1.88693e-04 DD step 32458999 load imb.: force 18.3% Step Time Lambda 32459000 649180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16413e+03 1.23500e+04 3.44097e+01 7.12516e+01 -9.03233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52884e+04 -1.53441e+04 -1.25336e+05 3.16236e+04 -9.37124e+04 Temperature Pressure (bar) Constr. rmsd 3.02495e+02 1.03919e+02 1.96156e-04 DD step 32459499 load imb.: force 20.1% Step Time Lambda 32459500 649190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16267e+03 1.21596e+04 4.44718e+01 6.22109e+01 -9.10982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41893e+04 -1.53078e+04 -1.25166e+05 3.15778e+04 -9.35886e+04 Temperature Pressure (bar) Constr. rmsd 3.02057e+02 7.48849e+01 1.96336e-04 DD step 32459999 load imb.: force 17.9% Step Time Lambda 32460000 649200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13708e+03 1.24578e+04 3.45996e+01 7.53203e+01 -9.10801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56531e+04 -1.53763e+04 -1.26405e+05 3.18201e+04 -9.45847e+04 Temperature Pressure (bar) Constr. rmsd 3.04375e+02 -1.48160e+01 1.94662e-04 DD step 32460499 load imb.: force 18.9% Step Time Lambda 32460500 649210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96563e+03 1.22307e+04 3.42668e+01 6.34696e+01 -9.13110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46551e+04 -1.51831e+04 -1.25855e+05 3.09926e+04 -9.48624e+04 Temperature Pressure (bar) Constr. rmsd 2.96460e+02 -8.39589e+01 1.84348e-04 DD step 32460999 load imb.: force 19.9% Step Time Lambda 32461000 649220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09326e+03 1.23251e+04 2.81034e+01 4.89177e+01 -9.10932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48838e+04 -1.53131e+04 -1.25795e+05 3.12318e+04 -9.45630e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 1.47950e+01 2.04232e-04 DD step 32461499 load imb.: force 19.4% Step Time Lambda 32461500 649230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14973e+03 1.22021e+04 5.21765e+01 6.47883e+01 -9.13784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47620e+04 -1.52688e+04 -1.25940e+05 3.10071e+04 -9.49332e+04 Temperature Pressure (bar) Constr. rmsd 2.96598e+02 1.12715e+01 1.94690e-04 DD step 32461999 load imb.: force 17.4% Step Time Lambda 32462000 649240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13732e+03 1.19844e+04 2.61727e+01 6.51630e+01 -9.07020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48120e+04 -1.52116e+04 -1.25513e+05 3.14790e+04 -9.40335e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 1.26460e+02 1.97792e-04 DD step 32462499 load imb.: force 19.5% Step Time Lambda 32462500 649250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03647e+03 1.22303e+04 3.78051e+01 9.28609e+01 -9.19313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46846e+04 -1.52241e+04 -1.26443e+05 3.15589e+04 -9.48836e+04 Temperature Pressure (bar) Constr. rmsd 3.01877e+02 1.36535e+01 2.03766e-04 DD step 32462999 load imb.: force 17.4% Step Time Lambda 32463000 649260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03385e+03 1.24236e+04 3.41539e+01 4.76499e+01 -9.13629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54800e+04 -1.54351e+04 -1.26739e+05 3.08641e+04 -9.58746e+04 Temperature Pressure (bar) Constr. rmsd 2.95230e+02 5.38951e+01 1.86520e-04 DD step 32463499 load imb.: force 17.2% Step Time Lambda 32463500 649270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89246e+03 1.21372e+04 2.84989e+01 8.15591e+01 -9.17927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42080e+04 -1.52995e+04 -1.26161e+05 3.13023e+04 -9.48582e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 -1.37102e+02 1.91001e-04 DD step 32463999 load imb.: force 18.0% Step Time Lambda 32464000 649280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91061e+03 1.21644e+04 2.73555e+01 5.12443e+01 -9.10516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52527e+04 -1.51694e+04 -1.26320e+05 3.12552e+04 -9.50650e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 5.66564e+01 1.81510e-04 DD step 32464499 load imb.: force 19.5% Step Time Lambda 32464500 649290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13163e+03 1.22034e+04 4.00355e+01 7.52800e+01 -9.13704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51351e+04 -1.53415e+04 -1.26397e+05 3.13316e+04 -9.50651e+04 Temperature Pressure (bar) Constr. rmsd 2.99702e+02 -9.80778e+01 1.87107e-04 DD step 32464999 load imb.: force 19.2% Step Time Lambda 32465000 649300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86573e+03 1.22021e+04 3.44064e+01 5.91110e+01 -9.11296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50628e+04 -1.51490e+04 -1.26180e+05 3.10176e+04 -9.51626e+04 Temperature Pressure (bar) Constr. rmsd 2.96698e+02 2.59330e+01 1.99454e-04 DD step 32465499 load imb.: force 19.1% Step Time Lambda 32465500 649310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05076e+03 1.22136e+04 2.19111e+01 5.95513e+01 -9.13318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51729e+04 -1.52754e+04 -1.26434e+05 3.14044e+04 -9.50298e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 6.01234e+01 1.93074e-04 DD step 32465999 load imb.: force 20.5% Step Time Lambda 32466000 649320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94895e+03 1.23271e+04 3.38517e+01 5.12641e+01 -9.16781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51100e+04 -1.52983e+04 -1.26725e+05 3.09349e+04 -9.57903e+04 Temperature Pressure (bar) Constr. rmsd 2.95908e+02 -6.45695e+01 1.93296e-04 Writing checkpoint, step 32466480 at Fri Nov 28 09:32:35 2014 DD step 32466499 load imb.: force 18.8% Step Time Lambda 32466500 649330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10168e+03 1.22139e+04 3.82196e+01 6.81841e+01 -9.10504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52231e+04 -1.54230e+04 -1.26275e+05 3.11914e+04 -9.50831e+04 Temperature Pressure (bar) Constr. rmsd 2.98361e+02 -5.04538e+00 1.97486e-04 DD step 32466999 load imb.: force 19.3% Step Time Lambda 32467000 649340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92211e+03 1.22594e+04 3.76057e+01 6.12121e+01 -9.13252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44304e+04 -1.52757e+04 -1.25751e+05 3.13083e+04 -9.44427e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -9.82980e+01 1.96246e-04 DD step 32467499 load imb.: force 19.7% Step Time Lambda 32467500 649350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03695e+03 1.22594e+04 4.50653e+01 3.15578e+01 -9.06825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54534e+04 -1.53023e+04 -1.26065e+05 3.17794e+04 -9.42858e+04 Temperature Pressure (bar) Constr. rmsd 3.03985e+02 5.44882e+01 1.99029e-04 DD step 32467999 load imb.: force 18.1% Step Time Lambda 32468000 649360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92238e+03 1.22784e+04 2.69915e+01 4.48820e+01 -9.12284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49415e+04 -1.52378e+04 -1.26135e+05 3.12708e+04 -9.48642e+04 Temperature Pressure (bar) Constr. rmsd 2.99121e+02 -4.41191e+01 1.88884e-04 DD step 32468499 load imb.: force 18.1% Step Time Lambda 32468500 649370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97854e+03 1.24861e+04 4.97927e+01 5.90347e+01 -9.08534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49842e+04 -1.52606e+04 -1.25525e+05 3.12544e+04 -9.42704e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 -4.87665e+01 1.95341e-04 DD step 32468999 load imb.: force 18.0% Step Time Lambda 32469000 649380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17618e+03 1.23227e+04 6.16572e+01 5.69885e+01 -9.13658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44828e+04 -1.54143e+04 -1.25645e+05 3.16531e+04 -9.39923e+04 Temperature Pressure (bar) Constr. rmsd 3.02778e+02 -9.61301e-01 1.95165e-04 DD step 32469499 load imb.: force 16.4% Step Time Lambda 32469500 649390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10410e+03 1.23331e+04 3.06548e+01 6.96782e+01 -9.07744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50250e+04 -1.53461e+04 -1.25608e+05 3.13169e+04 -9.42909e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 -3.58038e+01 1.93338e-04 DD step 32469999 load imb.: force 21.7% Step Time Lambda 32470000 649400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14702e+03 1.22350e+04 4.34295e+01 5.86840e+01 -9.13763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49005e+04 -1.53749e+04 -1.26168e+05 3.15671e+04 -9.46004e+04 Temperature Pressure (bar) Constr. rmsd 3.01955e+02 -2.62743e+00 1.94964e-04 DD step 32470499 load imb.: force 17.9% Step Time Lambda 32470500 649410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09894e+03 1.21869e+04 3.54320e+01 7.42057e+01 -9.11671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51472e+04 -1.53514e+04 -1.26270e+05 3.10490e+04 -9.52212e+04 Temperature Pressure (bar) Constr. rmsd 2.96998e+02 -1.42503e+01 1.89764e-04 DD step 32470999 load imb.: force 19.9% Step Time Lambda 32471000 649420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87560e+03 1.21723e+04 4.26929e+01 6.32945e+01 -9.13822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45116e+04 -1.51509e+04 -1.25891e+05 3.13068e+04 -9.45840e+04 Temperature Pressure (bar) Constr. rmsd 2.99465e+02 -3.86489e+00 1.94717e-04 DD step 32471499 load imb.: force 18.1% Step Time Lambda 32471500 649430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96808e+03 1.23100e+04 4.01150e+01 7.82067e+01 -9.10793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56398e+04 -1.52097e+04 -1.26532e+05 3.13949e+04 -9.51375e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 -1.80085e+00 1.95292e-04 DD step 32471999 load imb.: force 20.3% Step Time Lambda 32472000 649440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16349e+03 1.21459e+04 2.58391e+01 5.08138e+01 -9.08469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50326e+04 -1.52773e+04 -1.25771e+05 3.17383e+04 -9.40324e+04 Temperature Pressure (bar) Constr. rmsd 3.03593e+02 5.52865e+01 2.00164e-04 DD step 32472499 load imb.: force 17.1% Step Time Lambda 32472500 649450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07839e+03 1.21226e+04 3.48982e+01 6.69915e+01 -9.12507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48935e+04 -1.53256e+04 -1.26167e+05 3.12293e+04 -9.49375e+04 Temperature Pressure (bar) Constr. rmsd 2.98724e+02 -7.70084e+00 1.99055e-04 DD step 32472999 load imb.: force 22.5% Step Time Lambda 32473000 649460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08832e+03 1.23286e+04 4.35782e+01 9.24702e+01 -9.06706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48651e+04 -1.52971e+04 -1.25280e+05 3.16697e+04 -9.36100e+04 Temperature Pressure (bar) Constr. rmsd 3.02936e+02 -1.81037e+01 1.83700e-04 DD step 32473499 load imb.: force 20.1% Step Time Lambda 32473500 649470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12687e+03 1.21153e+04 3.09474e+01 7.68081e+01 -9.16128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43727e+04 -1.53406e+04 -1.25976e+05 3.17252e+04 -9.42509e+04 Temperature Pressure (bar) Constr. rmsd 3.03467e+02 -5.50317e+01 2.03068e-04 DD step 32473999 load imb.: force 21.5% Step Time Lambda 32474000 649480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09364e+03 1.24007e+04 7.30359e+01 5.73361e+01 -9.11719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50318e+04 -1.53164e+04 -1.25895e+05 3.13626e+04 -9.45328e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 -4.98956e+01 1.93914e-04 DD step 32474499 load imb.: force 17.8% Step Time Lambda 32474500 649490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01190e+03 1.24218e+04 2.85081e+01 4.89415e+01 -9.09514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48991e+04 -1.53567e+04 -1.25696e+05 3.10515e+04 -9.46446e+04 Temperature Pressure (bar) Constr. rmsd 2.97022e+02 6.96385e+01 2.03708e-04 DD step 32474999 load imb.: force 20.3% Step Time Lambda 32475000 649500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09043e+03 1.22849e+04 3.37092e+01 5.62326e+01 -9.10305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49819e+04 -1.52850e+04 -1.25832e+05 3.17520e+04 -9.40802e+04 Temperature Pressure (bar) Constr. rmsd 3.03723e+02 1.33960e+01 2.01492e-04 DD step 32475499 load imb.: force 18.4% Step Time Lambda 32475500 649510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20577e+03 1.22947e+04 2.92695e+01 6.95075e+01 -9.11951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48990e+04 -1.53391e+04 -1.25834e+05 3.14960e+04 -9.43379e+04 Temperature Pressure (bar) Constr. rmsd 3.01275e+02 -4.08941e+01 1.92036e-04 DD step 32475999 load imb.: force 19.0% Step Time Lambda 32476000 649520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07091e+03 1.23747e+04 3.58105e+01 6.60872e+01 -9.13783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46642e+04 -1.53976e+04 -1.25893e+05 3.15103e+04 -9.43822e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 -1.24996e+00 1.92642e-04 DD step 32476499 load imb.: force 18.9% Step Time Lambda 32476500 649530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10718e+03 1.23090e+04 4.11654e+01 6.24411e+01 -9.13375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52879e+04 -1.53236e+04 -1.26429e+05 3.18523e+04 -9.45769e+04 Temperature Pressure (bar) Constr. rmsd 3.04683e+02 1.03754e+02 2.04146e-04 DD step 32476999 load imb.: force 18.9% Step Time Lambda 32477000 649540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22552e+03 1.21532e+04 4.86463e+01 5.37049e+01 -9.16381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52728e+04 -1.52845e+04 -1.26714e+05 3.18209e+04 -9.48934e+04 Temperature Pressure (bar) Constr. rmsd 3.04383e+02 9.45807e+01 2.01783e-04 DD step 32477499 load imb.: force 16.6% Step Time Lambda 32477500 649550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18998e+03 1.22874e+04 3.62253e+01 7.77039e+01 -9.06695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55078e+04 -1.54654e+04 -1.26051e+05 3.11013e+04 -9.49500e+04 Temperature Pressure (bar) Constr. rmsd 2.97499e+02 7.16189e+01 1.93874e-04 DD step 32477999 load imb.: force 23.1% Step Time Lambda 32478000 649560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22041e+03 1.22342e+04 4.85895e+01 5.10980e+01 -9.17671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41253e+04 -1.52130e+04 -1.25551e+05 3.17723e+04 -9.37788e+04 Temperature Pressure (bar) Constr. rmsd 3.03917e+02 -5.77597e+01 1.92642e-04 DD step 32478499 load imb.: force 17.6% Step Time Lambda 32478500 649570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17069e+03 1.22999e+04 3.91130e+01 4.47467e+01 -9.15122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45846e+04 -1.53350e+04 -1.25877e+05 3.15669e+04 -9.43104e+04 Temperature Pressure (bar) Constr. rmsd 3.01953e+02 2.42283e+01 1.97088e-04 DD step 32478999 load imb.: force 18.9% Step Time Lambda 32479000 649580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94655e+03 1.22673e+04 5.44694e+01 6.39287e+01 -9.15026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48424e+04 -1.52225e+04 -1.26235e+05 3.16170e+04 -9.46182e+04 Temperature Pressure (bar) Constr. rmsd 3.02432e+02 7.87448e+01 1.99129e-04 DD step 32479499 load imb.: force 20.6% Step Time Lambda 32479500 649590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14248e+03 1.20945e+04 4.78848e+01 4.29043e+01 -9.10534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49086e+04 -1.53520e+04 -1.25986e+05 3.12053e+04 -9.47810e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 7.49047e+00 1.96937e-04 DD step 32479999 load imb.: force 19.8% Step Time Lambda 32480000 649600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16377e+03 1.22406e+04 3.39316e+01 4.09344e+01 -9.10865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48574e+04 -1.52324e+04 -1.25697e+05 3.10326e+04 -9.46644e+04 Temperature Pressure (bar) Constr. rmsd 2.96842e+02 4.72042e+01 1.90088e-04 DD step 32480499 load imb.: force 19.4% Step Time Lambda 32480500 649610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25793e+03 1.23503e+04 3.49818e+01 6.28836e+01 -9.12734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52171e+04 -1.53499e+04 -1.26134e+05 3.13090e+04 -9.48253e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 9.46507e+01 1.94995e-04 DD step 32480999 load imb.: force 17.6% Step Time Lambda 32481000 649620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29306e+03 1.24108e+04 3.51989e+01 5.31950e+01 -9.09588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51177e+04 -1.52944e+04 -1.25579e+05 3.11578e+04 -9.44209e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 -1.72742e+01 2.00003e-04 DD step 32481499 load imb.: force 20.4% Step Time Lambda 32481500 649630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09877e+03 1.24099e+04 4.41969e+01 6.15884e+01 -9.14501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.51964e+04 -1.25668e+05 3.16358e+04 -9.40318e+04 Temperature Pressure (bar) Constr. rmsd 3.02612e+02 -1.91366e+01 1.99589e-04 DD step 32481999 load imb.: force 18.7% Step Time Lambda 32482000 649640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14673e+03 1.23513e+04 4.37743e+01 3.92543e+01 -9.11350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51112e+04 -1.53318e+04 -1.25997e+05 3.13679e+04 -9.46290e+04 Temperature Pressure (bar) Constr. rmsd 3.00049e+02 2.72497e+01 2.00829e-04 DD step 32482499 load imb.: force 22.8% Step Time Lambda 32482500 649650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26277e+03 1.23334e+04 4.55149e+01 4.89332e+01 -9.17083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50745e+04 -1.54347e+04 -1.26527e+05 3.11924e+04 -9.53344e+04 Temperature Pressure (bar) Constr. rmsd 2.98371e+02 1.30225e+01 1.93320e-04 DD step 32482999 load imb.: force 18.2% Step Time Lambda 32483000 649660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18037e+03 1.22203e+04 4.39128e+01 6.17166e+01 -9.14479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48280e+04 -1.53648e+04 -1.26134e+05 3.07161e+04 -9.54183e+04 Temperature Pressure (bar) Constr. rmsd 2.93814e+02 5.40346e+01 1.86580e-04 DD step 32483499 load imb.: force 20.3% Step Time Lambda 32483500 649670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97889e+03 1.21020e+04 2.75556e+01 4.59431e+01 -9.05877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44825e+04 -1.51924e+04 -1.25108e+05 3.12595e+04 -9.38487e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 7.12118e+00 1.85534e-04 DD step 32483999 load imb.: force 19.3% Step Time Lambda 32484000 649680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03286e+03 1.23001e+04 3.66198e+01 6.28291e+01 -9.12771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53399e+04 -1.53963e+04 -1.26581e+05 3.11567e+04 -9.54243e+04 Temperature Pressure (bar) Constr. rmsd 2.98029e+02 1.81031e+01 1.96725e-04 DD step 32484499 load imb.: force 15.9% Step Time Lambda 32484500 649690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04205e+03 1.20979e+04 3.84260e+01 7.69505e+01 -9.09729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46936e+04 -1.52711e+04 -1.25682e+05 3.15842e+04 -9.40981e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 8.98993e+00 1.92287e-04 DD step 32484999 load imb.: force 18.9% Step Time Lambda 32485000 649700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99588e+03 1.23847e+04 3.59387e+01 6.54982e+01 -9.08627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52591e+04 -1.54668e+04 -1.26107e+05 3.06451e+04 -9.54615e+04 Temperature Pressure (bar) Constr. rmsd 2.93135e+02 -1.31392e+01 1.85787e-04 DD step 32485499 load imb.: force 18.4% Step Time Lambda 32485500 649710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86525e+03 1.23533e+04 2.98950e+01 5.75096e+01 -9.17243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40829e+04 -1.52830e+04 -1.25784e+05 3.20399e+04 -9.37445e+04 Temperature Pressure (bar) Constr. rmsd 3.06477e+02 -6.84066e+01 1.93789e-04 DD step 32485999 load imb.: force 18.5% Step Time Lambda 32486000 649720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17757e+03 1.23357e+04 3.13812e+01 5.75575e+01 -9.13613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48384e+04 -1.53413e+04 -1.25939e+05 3.10993e+04 -9.48394e+04 Temperature Pressure (bar) Constr. rmsd 2.97480e+02 1.00287e+02 1.88746e-04 DD step 32486499 load imb.: force 18.6% Step Time Lambda 32486500 649730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93641e+03 1.22169e+04 4.52697e+01 4.82089e+01 -9.07038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48319e+04 -1.52394e+04 -1.25528e+05 3.09722e+04 -9.45561e+04 Temperature Pressure (bar) Constr. rmsd 2.96264e+02 1.01040e+02 2.01839e-04 DD step 32486999 load imb.: force 18.2% Step Time Lambda 32487000 649740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23669e+03 1.22786e+04 3.02896e+01 7.02207e+01 -9.04931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51769e+04 -1.53765e+04 -1.25431e+05 3.14806e+04 -9.39501e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 -3.65698e+01 1.86869e-04 DD step 32487499 load imb.: force 19.8% Step Time Lambda 32487500 649750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17874e+03 1.23024e+04 3.09506e+01 6.13150e+01 -9.09636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49554e+04 -1.53075e+04 -1.25653e+05 3.11737e+04 -9.44795e+04 Temperature Pressure (bar) Constr. rmsd 2.98191e+02 -5.71661e+01 1.91293e-04 DD step 32487999 load imb.: force 21.0% Step Time Lambda 32488000 649760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86893e+03 1.23827e+04 2.91744e+01 5.77347e+01 -9.05729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53445e+04 -1.53382e+04 -1.25917e+05 3.12722e+04 -9.46449e+04 Temperature Pressure (bar) Constr. rmsd 2.99134e+02 1.67574e+01 1.89528e-04 DD step 32488499 load imb.: force 17.7% Step Time Lambda 32488500 649770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86460e+03 1.21026e+04 2.70330e+01 5.78667e+01 -9.11708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48047e+04 -1.50840e+04 -1.26007e+05 3.14007e+04 -9.46066e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 4.54051e+01 1.91920e-04 DD step 32488999 load imb.: force 20.9% Step Time Lambda 32489000 649780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04917e+03 1.22233e+04 3.92551e+01 5.42368e+01 -9.08116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47848e+04 -1.52621e+04 -1.25493e+05 3.10173e+04 -9.44753e+04 Temperature Pressure (bar) Constr. rmsd 2.96695e+02 -3.82899e+01 1.97663e-04 DD step 32489499 load imb.: force 18.2% Step Time Lambda 32489500 649790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00904e+03 1.21556e+04 4.03962e+01 4.84546e+01 -9.09685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43064e+04 -1.51570e+04 -1.25178e+05 3.11295e+04 -9.40489e+04 Temperature Pressure (bar) Constr. rmsd 2.97769e+02 2.32578e+01 1.86646e-04 DD step 32489999 load imb.: force 15.8% Step Time Lambda 32490000 649800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18959e+03 1.23191e+04 3.24191e+01 6.67484e+01 -9.12801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51157e+04 -1.53992e+04 -1.26187e+05 3.12030e+04 -9.49842e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 4.91902e+01 1.98423e-04 DD step 32490499 load imb.: force 19.9% Step Time Lambda 32490500 649810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10055e+03 1.22409e+04 3.40886e+01 5.87880e+01 -9.09666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45381e+04 -1.53923e+04 -1.25463e+05 3.18506e+04 -9.36120e+04 Temperature Pressure (bar) Constr. rmsd 3.04667e+02 3.86305e+01 2.03986e-04 DD step 32490999 load imb.: force 20.3% Step Time Lambda 32491000 649820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04839e+03 1.21983e+04 6.19385e+01 8.92438e+01 -9.07856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46925e+04 -1.52842e+04 -1.25364e+05 3.15731e+04 -9.37913e+04 Temperature Pressure (bar) Constr. rmsd 3.02012e+02 -2.28316e+01 1.93714e-04 DD step 32491499 load imb.: force 20.4% Step Time Lambda 32491500 649830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03929e+03 1.20591e+04 3.05631e+01 4.20874e+01 -9.11621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41193e+04 -1.51754e+04 -1.25286e+05 3.17075e+04 -9.35782e+04 Temperature Pressure (bar) Constr. rmsd 3.03298e+02 -8.39977e+01 1.97370e-04 DD step 32491999 load imb.: force 17.7% Step Time Lambda 32492000 649840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09764e+03 1.21079e+04 4.56148e+01 6.09189e+01 -9.11569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43629e+04 -1.51913e+04 -1.25399e+05 3.05205e+04 -9.48783e+04 Temperature Pressure (bar) Constr. rmsd 2.91944e+02 -4.56981e+01 1.92598e-04 DD step 32492499 load imb.: force 16.3% Step Time Lambda 32492500 649850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23106e+03 1.21228e+04 5.16429e+01 7.36931e+01 -9.18413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51932e+04 -1.53588e+04 -1.26914e+05 3.07843e+04 -9.61299e+04 Temperature Pressure (bar) Constr. rmsd 2.94467e+02 -8.42914e+01 1.91056e-04 DD step 32492999 load imb.: force 18.3% Step Time Lambda 32493000 649860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14070e+03 1.20629e+04 5.31022e+01 5.71922e+01 -9.15078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41514e+04 -1.52679e+04 -1.25613e+05 3.10205e+04 -9.45926e+04 Temperature Pressure (bar) Constr. rmsd 2.96726e+02 3.80815e+00 1.94825e-04 DD step 32493499 load imb.: force 19.9% Step Time Lambda 32493500 649870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90118e+03 1.22709e+04 4.20289e+01 7.99213e+01 -9.10874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44792e+04 -1.51319e+04 -1.25404e+05 3.12602e+04 -9.41443e+04 Temperature Pressure (bar) Constr. rmsd 2.99019e+02 -1.01627e+02 1.92586e-04 DD step 32493999 load imb.: force 21.1% Step Time Lambda 32494000 649880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01088e+03 1.23139e+04 3.32778e+01 3.95333e+01 -9.12014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46642e+04 -1.53323e+04 -1.25800e+05 3.11178e+04 -9.46824e+04 Temperature Pressure (bar) Constr. rmsd 2.97657e+02 -3.74111e+01 1.99110e-04 DD step 32494499 load imb.: force 18.7% Step Time Lambda 32494500 649890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15796e+03 1.22626e+04 4.19470e+01 6.99760e+01 -9.09302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52421e+04 -1.54054e+04 -1.26045e+05 3.15267e+04 -9.45185e+04 Temperature Pressure (bar) Constr. rmsd 3.01568e+02 1.13887e+02 2.00277e-04 DD step 32494999 load imb.: force 19.2% Step Time Lambda 32495000 649900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00669e+03 1.21210e+04 3.68341e+01 4.58673e+01 -9.12276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45184e+04 -1.51233e+04 -1.25659e+05 3.17313e+04 -9.39276e+04 Temperature Pressure (bar) Constr. rmsd 3.03525e+02 8.76478e+01 1.97645e-04 DD step 32495499 load imb.: force 18.6% Step Time Lambda 32495500 649910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95466e+03 1.22728e+04 4.90431e+01 6.62149e+01 -9.10664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50557e+04 -1.51961e+04 -1.25975e+05 3.17046e+04 -9.42708e+04 Temperature Pressure (bar) Constr. rmsd 3.03270e+02 1.21387e+01 1.90610e-04 DD step 32495999 load imb.: force 18.4% Step Time Lambda 32496000 649920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07092e+03 1.22469e+04 4.00625e+01 5.49385e+01 -9.12157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51089e+04 -1.52516e+04 -1.26163e+05 3.08545e+04 -9.53089e+04 Temperature Pressure (bar) Constr. rmsd 2.95138e+02 7.25946e+01 1.93022e-04 DD step 32496499 load imb.: force 17.1% Step Time Lambda 32496500 649930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03761e+03 1.23290e+04 4.27788e+01 5.68072e+01 -9.14216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50175e+04 -1.53623e+04 -1.26335e+05 3.08537e+04 -9.54815e+04 Temperature Pressure (bar) Constr. rmsd 2.95130e+02 -5.10100e+01 1.87257e-04 DD step 32496999 load imb.: force 18.9% Step Time Lambda 32497000 649940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08491e+03 1.23470e+04 2.98229e+01 7.37788e+01 -9.19631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49434e+04 -1.53731e+04 -1.26744e+05 3.07506e+04 -9.59935e+04 Temperature Pressure (bar) Constr. rmsd 2.94145e+02 -4.61460e+00 1.92520e-04 DD step 32497499 load imb.: force 17.4% Step Time Lambda 32497500 649950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13770e+03 1.22645e+04 4.64299e+01 5.56429e+01 -9.18084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49376e+04 -1.52751e+04 -1.26517e+05 3.12685e+04 -9.52483e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 6.74692e+01 2.12382e-04 DD step 32497999 load imb.: force 19.2% Step Time Lambda 32498000 649960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98343e+03 1.23667e+04 4.59513e+01 5.27931e+01 -9.16241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52530e+04 -1.53903e+04 -1.26819e+05 3.08016e+04 -9.60169e+04 Temperature Pressure (bar) Constr. rmsd 2.94632e+02 -4.09282e+01 2.01640e-04 DD step 32498499 load imb.: force 20.1% Step Time Lambda 32498500 649970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06032e+03 1.21178e+04 3.76479e+01 1.00491e+02 -9.09742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54589e+04 -1.52466e+04 -1.26363e+05 3.15323e+04 -9.48311e+04 Temperature Pressure (bar) Constr. rmsd 3.01622e+02 2.98588e+01 1.79919e-04 DD step 32498999 load imb.: force 17.2% Step Time Lambda 32499000 649980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16423e+03 1.22207e+04 3.68140e+01 5.56918e+01 -9.13842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48066e+04 -1.53029e+04 -1.26016e+05 3.14694e+04 -9.45468e+04 Temperature Pressure (bar) Constr. rmsd 3.01020e+02 1.06608e+02 2.14069e-04 DD step 32499499 load imb.: force 19.6% Step Time Lambda 32499500 649990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84020e+03 1.23403e+04 3.77406e+01 4.44729e+01 -9.08670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52532e+04 -1.52484e+04 -1.26106e+05 3.14105e+04 -9.46953e+04 Temperature Pressure (bar) Constr. rmsd 3.00457e+02 3.04217e+01 1.91520e-04 DD step 32499999 load imb.: force 20.5% Step Time Lambda 32500000 650000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96203e+03 1.19598e+04 3.99227e+01 6.99985e+01 -9.10252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39863e+04 -1.50344e+04 -1.25014e+05 3.12029e+04 -9.38113e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 -8.15879e+01 1.92634e-04 DD step 32500499 load imb.: force 19.8% Step Time Lambda 32500500 650010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00376e+03 1.23170e+04 4.62127e+01 5.94475e+01 -9.11133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43996e+04 -1.52351e+04 -1.25322e+05 3.16816e+04 -9.36400e+04 Temperature Pressure (bar) Constr. rmsd 3.03050e+02 -9.48762e+01 1.91425e-04 DD step 32500999 load imb.: force 20.8% Step Time Lambda 32501000 650020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12590e+03 1.18916e+04 3.57902e+01 5.29801e+01 -9.10046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50624e+04 -1.51500e+04 -1.26111e+05 3.12108e+04 -9.49000e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 -6.45222e+01 1.93203e-04 DD step 32501499 load imb.: force 21.4% Step Time Lambda 32501500 650030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04940e+03 1.22844e+04 5.59713e+01 7.67931e+01 -9.08141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45001e+04 -1.51580e+04 -1.25006e+05 3.12860e+04 -9.37196e+04 Temperature Pressure (bar) Constr. rmsd 2.99266e+02 -9.26821e+01 1.91115e-04 DD step 32501999 load imb.: force 19.4% Step Time Lambda 32502000 650040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13757e+03 1.21055e+04 4.65690e+01 6.35277e+01 -9.14008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48396e+04 -1.51437e+04 -1.26031e+05 3.11202e+04 -9.49107e+04 Temperature Pressure (bar) Constr. rmsd 2.97680e+02 -9.95710e-01 1.87323e-04 DD step 32502499 load imb.: force 16.5% Step Time Lambda 32502500 650050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03116e+03 1.23633e+04 5.45284e+01 6.90519e+01 -9.15667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45302e+04 -1.53344e+04 -1.25913e+05 3.14465e+04 -9.44668e+04 Temperature Pressure (bar) Constr. rmsd 3.00801e+02 -6.70910e+01 2.03300e-04 DD step 32502999 load imb.: force 17.3% Step Time Lambda 32503000 650060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12982e+03 1.22305e+04 5.84959e+01 7.45513e+01 -9.10491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45425e+04 -1.53654e+04 -1.25464e+05 3.14890e+04 -9.39746e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 -4.74594e+01 1.96122e-04 DD step 32503499 load imb.: force 18.0% Step Time Lambda 32503500 650070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37487e+03 1.20459e+04 2.66477e+01 6.31866e+01 -9.12036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46515e+04 -1.52889e+04 -1.25633e+05 3.10919e+04 -9.45416e+04 Temperature Pressure (bar) Constr. rmsd 2.97409e+02 -1.99992e+01 2.04572e-04 DD step 32503999 load imb.: force 15.9% Step Time Lambda 32504000 650080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12437e+03 1.21086e+04 5.08097e+01 5.38752e+01 -9.10888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50369e+04 -1.54598e+04 -1.26248e+05 3.13496e+04 -9.48983e+04 Temperature Pressure (bar) Constr. rmsd 2.99874e+02 5.60653e+01 1.88801e-04 DD step 32504499 load imb.: force 17.3% Step Time Lambda 32504500 650090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04702e+03 1.22355e+04 5.82730e+01 7.09512e+01 -9.10700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47491e+04 -1.52579e+04 -1.25665e+05 3.14596e+04 -9.42056e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 -2.77523e+01 1.90957e-04 DD step 32504999 load imb.: force 19.0% Step Time Lambda 32505000 650100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15971e+03 1.23165e+04 3.92656e+01 6.00637e+01 -9.12168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50905e+04 -1.52493e+04 -1.25981e+05 3.14958e+04 -9.44852e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 1.04183e+02 2.15680e-04 DD step 32505499 load imb.: force 20.4% Step Time Lambda 32505500 650110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13669e+03 1.23520e+04 4.22662e+01 5.47977e+01 -9.16345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51042e+04 -1.52472e+04 -1.26400e+05 3.13260e+04 -9.50741e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 3.55767e+01 2.00116e-04 DD step 32505999 load imb.: force 17.9% Step Time Lambda 32506000 650120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21085e+03 1.22752e+04 3.23926e+01 4.30216e+01 -9.10111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49916e+04 -1.53221e+04 -1.25763e+05 3.18184e+04 -9.39449e+04 Temperature Pressure (bar) Constr. rmsd 3.04359e+02 -1.69932e+01 1.98546e-04 DD step 32506499 load imb.: force 19.8% Step Time Lambda 32506500 650130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78995e+03 1.22584e+04 4.75610e+01 5.82093e+01 -9.12634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47442e+04 -1.52148e+04 -1.26068e+05 3.14875e+04 -9.45807e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 4.49436e+01 1.87180e-04 DD step 32506999 load imb.: force 20.4% Step Time Lambda 32507000 650140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98244e+03 1.24061e+04 4.44070e+01 5.69862e+01 -9.11185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51071e+04 -1.53420e+04 -1.26078e+05 3.18366e+04 -9.42411e+04 Temperature Pressure (bar) Constr. rmsd 3.04532e+02 -3.14423e+01 1.92106e-04 DD step 32507499 load imb.: force 19.0% Step Time Lambda 32507500 650150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98124e+03 1.20276e+04 5.05077e+01 6.63800e+01 -9.11388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44752e+04 -1.51680e+04 -1.25656e+05 3.13570e+04 -9.42992e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 1.67196e+01 1.96050e-04 DD step 32507999 load imb.: force 21.4% Step Time Lambda 32508000 650160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93675e+03 1.20620e+04 4.00002e+01 7.13861e+01 -9.11017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46474e+04 -1.51908e+04 -1.25830e+05 3.09569e+04 -9.48728e+04 Temperature Pressure (bar) Constr. rmsd 2.96118e+02 1.05504e+01 1.99662e-04 DD step 32508499 load imb.: force 17.8% Step Time Lambda 32508500 650170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10999e+03 1.22306e+04 3.22756e+01 6.69349e+01 -9.10283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52672e+04 -1.53110e+04 -1.26167e+05 3.13541e+04 -9.48126e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 5.90590e+01 1.95193e-04 DD step 32508999 load imb.: force 19.8% Step Time Lambda 32509000 650180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09675e+03 1.23663e+04 3.80984e+01 5.38831e+01 -9.13853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50590e+04 -1.53577e+04 -1.26247e+05 3.13939e+04 -9.48531e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 5.87786e+01 2.06565e-04 DD step 32509499 load imb.: force 18.2% Step Time Lambda 32509500 650190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05634e+03 1.21719e+04 4.33651e+01 6.26695e+01 -9.11793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45290e+04 -1.51423e+04 -1.25516e+05 3.12491e+04 -9.42672e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 1.27800e+01 2.03913e-04 DD step 32509999 load imb.: force 16.9% Step Time Lambda 32510000 650200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02473e+03 1.20380e+04 3.43283e+01 6.95465e+01 -9.12630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41578e+04 -1.51192e+04 -1.25373e+05 3.11623e+04 -9.42111e+04 Temperature Pressure (bar) Constr. rmsd 2.98082e+02 -1.29544e+01 1.82659e-04 DD step 32510499 load imb.: force 19.6% Step Time Lambda 32510500 650210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12646e+03 1.24425e+04 3.22710e+01 5.60037e+01 -9.15768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51818e+04 -1.53790e+04 -1.26480e+05 3.16896e+04 -9.47908e+04 Temperature Pressure (bar) Constr. rmsd 3.03126e+02 7.18045e+01 1.98862e-04 DD step 32510999 load imb.: force 17.3% Step Time Lambda 32511000 650220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11057e+03 1.22003e+04 4.91239e+01 5.76130e+01 -9.18931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39786e+04 -1.51506e+04 -1.25605e+05 3.08265e+04 -9.47780e+04 Temperature Pressure (bar) Constr. rmsd 2.94871e+02 -1.19195e+02 1.89025e-04 DD step 32511499 load imb.: force 18.4% Step Time Lambda 32511500 650230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19811e+03 1.19983e+04 3.43491e+01 6.65181e+01 -9.14601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44098e+04 -1.52211e+04 -1.25794e+05 3.15864e+04 -9.42074e+04 Temperature Pressure (bar) Constr. rmsd 3.02139e+02 -1.45191e+02 2.00356e-04 DD step 32511999 load imb.: force 18.4% Step Time Lambda 32512000 650240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92571e+03 1.22817e+04 4.09445e+01 6.17202e+01 -9.07280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47629e+04 -1.53249e+04 -1.25506e+05 3.14921e+04 -9.40137e+04 Temperature Pressure (bar) Constr. rmsd 3.01237e+02 -7.05983e+01 1.91370e-04 DD step 32512499 load imb.: force 18.9% Step Time Lambda 32512500 650250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17830e+03 1.20491e+04 5.08974e+01 7.06985e+01 -9.18183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39300e+04 -1.51618e+04 -1.25561e+05 3.14277e+04 -9.41334e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 -6.73970e+01 1.91593e-04 DD step 32512999 load imb.: force 22.1% Step Time Lambda 32513000 650260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22441e+03 1.22327e+04 6.50192e+01 8.01324e+01 -9.15143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50436e+04 -1.53347e+04 -1.26290e+05 3.15142e+04 -9.47762e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 5.17633e+00 1.96833e-04 DD step 32513499 load imb.: force 19.3% Step Time Lambda 32513500 650270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15913e+03 1.22833e+04 4.61884e+01 6.77567e+01 -9.15121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51689e+04 -1.52126e+04 -1.26337e+05 3.15246e+04 -9.48128e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 -5.60559e+01 1.88899e-04 DD step 32513999 load imb.: force 18.7% Step Time Lambda 32514000 650280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96912e+03 1.22955e+04 3.68199e+01 6.59234e+01 -9.15215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47363e+04 -1.51771e+04 -1.26068e+05 3.12206e+04 -9.48470e+04 Temperature Pressure (bar) Constr. rmsd 2.98640e+02 -3.95070e+01 2.04328e-04 DD step 32514499 load imb.: force 17.0% Step Time Lambda 32514500 650290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20359e+03 1.20944e+04 5.12286e+01 7.16693e+01 -9.14889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44522e+04 -1.50777e+04 -1.25598e+05 3.15816e+04 -9.40163e+04 Temperature Pressure (bar) Constr. rmsd 3.02094e+02 -1.57749e+01 1.97734e-04 DD step 32514999 load imb.: force 17.3% Step Time Lambda 32515000 650300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91843e+03 1.22556e+04 4.51695e+01 7.35792e+01 -9.13509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42661e+04 -1.51887e+04 -1.25513e+05 3.15184e+04 -9.39944e+04 Temperature Pressure (bar) Constr. rmsd 3.01489e+02 7.19430e+00 1.97487e-04 DD step 32515499 load imb.: force 18.5% Step Time Lambda 32515500 650310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03277e+03 1.22772e+04 1.97396e+01 4.78068e+01 -9.10943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49902e+04 -1.52300e+04 -1.25937e+05 3.15229e+04 -9.44142e+04 Temperature Pressure (bar) Constr. rmsd 3.01532e+02 -2.98357e+01 1.95614e-04 DD step 32515999 load imb.: force 24.2% Step Time Lambda 32516000 650320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10926e+03 1.22305e+04 3.30836e+01 7.39270e+01 -9.15143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47118e+04 -1.52398e+04 -1.26019e+05 3.12255e+04 -9.47937e+04 Temperature Pressure (bar) Constr. rmsd 2.98688e+02 -5.01699e+01 1.90861e-04 DD step 32516499 load imb.: force 15.6% Step Time Lambda 32516500 650330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11307e+03 1.23456e+04 3.90728e+01 7.37649e+01 -9.11530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50480e+04 -1.52987e+04 -1.25928e+05 3.08730e+04 -9.50551e+04 Temperature Pressure (bar) Constr. rmsd 2.95316e+02 -3.24177e+01 1.93286e-04 DD step 32516999 load imb.: force 19.5% Step Time Lambda 32517000 650340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99260e+03 1.22674e+04 4.17392e+01 5.51277e+01 -9.13517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46306e+04 -1.52473e+04 -1.25873e+05 3.12478e+04 -9.46249e+04 Temperature Pressure (bar) Constr. rmsd 2.98900e+02 -2.30569e+01 2.03149e-04 DD step 32517499 load imb.: force 19.0% Step Time Lambda 32517500 650350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05330e+03 1.22295e+04 4.56265e+01 8.68574e+01 -9.12627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48373e+04 -1.51454e+04 -1.25830e+05 3.16449e+04 -9.41852e+04 Temperature Pressure (bar) Constr. rmsd 3.02698e+02 5.34320e+01 1.92647e-04 DD step 32517999 load imb.: force 19.7% Step Time Lambda 32518000 650360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09897e+03 1.22823e+04 2.77740e+01 6.79207e+01 -9.17980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49138e+04 -1.52073e+04 -1.26442e+05 3.13855e+04 -9.50567e+04 Temperature Pressure (bar) Constr. rmsd 3.00217e+02 3.80956e+01 1.97144e-04 DD step 32518499 load imb.: force 21.0% Step Time Lambda 32518500 650370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89484e+03 1.23100e+04 5.36157e+01 5.18836e+01 -9.13392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50229e+04 -1.51885e+04 -1.26240e+05 3.12950e+04 -9.49453e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 3.68739e+01 1.90549e-04 DD step 32518999 load imb.: force 21.4% Step Time Lambda 32519000 650380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20301e+03 1.21956e+04 5.36155e+01 6.03030e+01 -9.09425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46130e+04 -1.52426e+04 -1.25286e+05 3.13491e+04 -9.39365e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 4.64109e+01 2.01549e-04 DD step 32519499 load imb.: force 18.6% Step Time Lambda 32519500 650390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03847e+03 1.22014e+04 4.00505e+01 4.59259e+01 -9.07271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48462e+04 -1.53889e+04 -1.25636e+05 3.15083e+04 -9.41281e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 -1.03384e+00 1.93351e-04 DD step 32519999 load imb.: force 21.5% Step Time Lambda 32520000 650400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91384e+03 1.22225e+04 3.16761e+01 5.89947e+01 -9.08124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46235e+04 -1.51425e+04 -1.25351e+05 3.13013e+04 -9.40501e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 1.04406e+02 1.95007e-04 DD step 32520499 load imb.: force 19.0% Step Time Lambda 32520500 650410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15956e+03 1.22811e+04 2.92110e+01 6.62412e+01 -9.08092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53772e+04 -1.52022e+04 -1.25853e+05 3.18256e+04 -9.40270e+04 Temperature Pressure (bar) Constr. rmsd 3.04427e+02 2.78860e+01 2.11750e-04 DD step 32520999 load imb.: force 18.0% Step Time Lambda 32521000 650420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06938e+03 1.20664e+04 3.84889e+01 1.01725e+02 -9.14117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42426e+04 -1.52052e+04 -1.25584e+05 3.14187e+04 -9.41648e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 4.82417e+01 1.95116e-04 DD step 32521499 load imb.: force 18.6% Step Time Lambda 32521500 650430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91209e+03 1.22766e+04 5.01830e+01 9.19198e+01 -9.12315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48686e+04 -1.51521e+04 -1.25921e+05 3.13593e+04 -9.45620e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 9.34660e+01 2.05937e-04 DD step 32521999 load imb.: force 17.8% Step Time Lambda 32522000 650440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08398e+03 1.22708e+04 5.03496e+01 5.58897e+01 -9.11519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48536e+04 -1.51206e+04 -1.25665e+05 3.10484e+04 -9.46167e+04 Temperature Pressure (bar) Constr. rmsd 2.96993e+02 -4.63385e+01 1.98296e-04 DD step 32522499 load imb.: force 19.9% Step Time Lambda 32522500 650450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06185e+03 1.23182e+04 3.52417e+01 4.46486e+01 -9.07523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53485e+04 -1.52623e+04 -1.25903e+05 3.16410e+04 -9.42622e+04 Temperature Pressure (bar) Constr. rmsd 3.02662e+02 4.56313e+01 1.89642e-04 DD step 32522999 load imb.: force 17.5% Step Time Lambda 32523000 650460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17866e+03 1.21446e+04 4.72495e+01 4.77052e+01 -9.06961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43382e+04 -1.52942e+04 -1.24910e+05 3.11224e+04 -9.37878e+04 Temperature Pressure (bar) Constr. rmsd 2.97701e+02 -6.08796e-01 1.90362e-04 DD step 32523499 load imb.: force 19.5% Step Time Lambda 32523500 650470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07895e+03 1.22659e+04 4.16366e+01 6.08464e+01 -9.12969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48180e+04 -1.53079e+04 -1.25975e+05 3.08661e+04 -9.51093e+04 Temperature Pressure (bar) Constr. rmsd 2.95250e+02 -1.74382e+01 1.90793e-04 DD step 32523999 load imb.: force 20.1% Step Time Lambda 32524000 650480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07081e+03 1.23905e+04 2.79693e+01 5.34523e+01 -9.14145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49110e+04 -1.53958e+04 -1.26179e+05 3.18953e+04 -9.42833e+04 Temperature Pressure (bar) Constr. rmsd 3.05094e+02 7.86610e+01 2.09337e-04 DD step 32524499 load imb.: force 19.9% Step Time Lambda 32524500 650490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03654e+03 1.21796e+04 5.06624e+01 5.56269e+01 -9.07637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44512e+04 -1.51653e+04 -1.25058e+05 3.18833e+04 -9.31745e+04 Temperature Pressure (bar) Constr. rmsd 3.04979e+02 7.71319e+01 1.91699e-04 DD step 32524999 load imb.: force 16.7% Step Time Lambda 32525000 650500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14604e+03 1.22458e+04 5.11966e+01 6.47591e+01 -9.06218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49169e+04 -1.53314e+04 -1.25362e+05 3.15239e+04 -9.38385e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 5.83489e+01 1.98419e-04 DD step 32525499 load imb.: force 20.6% Step Time Lambda 32525500 650510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11014e+03 1.20770e+04 4.62185e+01 4.95639e+01 -9.11992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41608e+04 -1.53128e+04 -1.25390e+05 3.12986e+04 -9.40913e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 6.30991e+01 1.95565e-04 DD step 32525999 load imb.: force 18.4% Step Time Lambda 32526000 650520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90545e+03 1.22490e+04 4.18465e+01 7.27556e+01 -9.07494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51865e+04 -1.53599e+04 -1.26027e+05 3.10820e+04 -9.49448e+04 Temperature Pressure (bar) Constr. rmsd 2.97314e+02 -1.41799e+00 2.06534e-04 DD step 32526499 load imb.: force 19.3% Step Time Lambda 32526500 650530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86294e+03 1.22123e+04 3.31916e+01 3.95773e+01 -9.14747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49745e+04 -1.52813e+04 -1.26582e+05 3.12091e+04 -9.53734e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 -1.68257e+01 1.95494e-04 DD step 32526999 load imb.: force 19.0% Step Time Lambda 32527000 650540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42233e+03 1.22225e+04 4.10435e+01 6.07322e+01 -9.08914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51198e+04 -1.55004e+04 -1.25765e+05 3.10445e+04 -9.47205e+04 Temperature Pressure (bar) Constr. rmsd 2.96955e+02 -3.17268e+01 1.85798e-04 DD step 32527499 load imb.: force 18.2% Step Time Lambda 32527500 650550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95035e+03 1.22781e+04 3.40067e+01 6.99815e+01 -9.09033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53030e+04 -1.53816e+04 -1.26256e+05 3.11626e+04 -9.50929e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 7.40886e+01 1.92165e-04 DD step 32527999 load imb.: force 17.1% Step Time Lambda 32528000 650560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32753e+03 1.23111e+04 3.53563e+01 5.46347e+01 -9.13229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49708e+04 -1.54856e+04 -1.26051e+05 3.13214e+04 -9.47293e+04 Temperature Pressure (bar) Constr. rmsd 2.99604e+02 -2.06885e+01 2.03465e-04 DD step 32528499 load imb.: force 17.8% Step Time Lambda 32528500 650570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04616e+03 1.23012e+04 4.41412e+01 7.07292e+01 -9.10692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51707e+04 -1.53508e+04 -1.26128e+05 3.18891e+04 -9.42394e+04 Temperature Pressure (bar) Constr. rmsd 3.05035e+02 -7.14045e+01 1.94815e-04 DD step 32528999 load imb.: force 21.9% Step Time Lambda 32529000 650580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20376e+03 1.23601e+04 5.68243e+01 5.75697e+01 -9.10930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51181e+04 -1.52926e+04 -1.25825e+05 3.15503e+04 -9.42752e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 -4.28950e+01 1.94149e-04 DD step 32529499 load imb.: force 17.5% Step Time Lambda 32529500 650590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01028e+03 1.21919e+04 5.03593e+01 6.67411e+01 -9.11989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44816e+04 -1.52933e+04 -1.25655e+05 3.05622e+04 -9.50923e+04 Temperature Pressure (bar) Constr. rmsd 2.92343e+02 -1.20638e+02 1.78695e-04 DD step 32529999 load imb.: force 18.9% Step Time Lambda 32530000 650600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91977e+03 1.23568e+04 3.27867e+01 5.25195e+01 -9.07018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51075e+04 -1.52885e+04 -1.25736e+05 3.13749e+04 -9.43609e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 1.32074e+01 2.04196e-04 DD step 32530499 load imb.: force 19.8% Step Time Lambda 32530500 650610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97456e+03 1.22676e+04 3.29906e+01 6.01378e+01 -9.07550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50007e+04 -1.52007e+04 -1.25621e+05 3.12862e+04 -9.43350e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 1.41849e+01 1.95651e-04 DD step 32530999 load imb.: force 20.4% Step Time Lambda 32531000 650620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16126e+03 1.19196e+04 3.53987e+01 6.39297e+01 -9.10853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43883e+04 -1.51590e+04 -1.25452e+05 3.13833e+04 -9.40691e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 2.90781e+01 2.08671e-04 DD step 32531499 load imb.: force 18.4% Step Time Lambda 32531500 650630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95326e+03 1.22089e+04 4.30812e+01 9.18999e+01 -9.08180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45399e+04 -1.51689e+04 -1.25230e+05 3.13452e+04 -9.38844e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 -2.94390e+01 1.92767e-04 DD step 32531999 load imb.: force 19.4% Step Time Lambda 32532000 650640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15166e+03 1.25287e+04 3.10974e+01 1.12407e+02 -9.12915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52260e+04 -1.54336e+04 -1.26127e+05 3.14694e+04 -9.46578e+04 Temperature Pressure (bar) Constr. rmsd 3.01021e+02 -6.43486e+00 1.90351e-04 DD step 32532499 load imb.: force 16.8% Step Time Lambda 32532500 650650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10858e+03 1.24917e+04 4.26410e+01 6.99590e+01 -9.08715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51603e+04 -1.55087e+04 -1.25828e+05 3.12106e+04 -9.46170e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 -1.56579e+01 1.99125e-04 DD step 32532999 load imb.: force 19.5% Step Time Lambda 32533000 650660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98371e+03 1.22435e+04 3.27599e+01 6.40159e+01 -9.16111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45235e+04 -1.52029e+04 -1.26014e+05 3.15675e+04 -9.44461e+04 Temperature Pressure (bar) Constr. rmsd 3.01959e+02 -2.92831e+01 1.91485e-04 DD step 32533499 load imb.: force 16.9% Step Time Lambda 32533500 650670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09502e+03 1.21585e+04 2.44514e+01 8.05443e+01 -9.11610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47931e+04 -1.52279e+04 -1.25824e+05 3.15920e+04 -9.42316e+04 Temperature Pressure (bar) Constr. rmsd 3.02192e+02 9.83008e+01 1.86224e-04 DD step 32533999 load imb.: force 20.3% Step Time Lambda 32534000 650680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98485e+03 1.21498e+04 6.02537e+01 6.68408e+01 -9.10893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44379e+04 -1.51901e+04 -1.25456e+05 3.16528e+04 -9.38027e+04 Temperature Pressure (bar) Constr. rmsd 3.02775e+02 -1.74274e+01 2.00442e-04 DD step 32534499 load imb.: force 21.4% Step Time Lambda 32534500 650690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33096e+03 1.23618e+04 6.70196e+01 6.43033e+01 -9.09198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49329e+04 -1.54200e+04 -1.25449e+05 3.12652e+04 -9.41834e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 -6.42782e+01 2.01548e-04 DD step 32534999 load imb.: force 19.2% Step Time Lambda 32535000 650700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06860e+03 1.25907e+04 3.91598e+01 8.81955e+01 -9.09000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55865e+04 -1.55412e+04 -1.26241e+05 3.11476e+04 -9.50934e+04 Temperature Pressure (bar) Constr. rmsd 2.97942e+02 4.25599e+00 1.95736e-04 DD step 32535499 load imb.: force 22.2% Step Time Lambda 32535500 650710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34524e+03 1.25351e+04 5.64498e+01 4.23995e+01 -9.09890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51970e+04 -1.54676e+04 -1.25674e+05 3.09277e+04 -9.47468e+04 Temperature Pressure (bar) Constr. rmsd 2.95838e+02 -9.86707e+01 1.98533e-04 DD step 32535999 load imb.: force 19.5% Step Time Lambda 32536000 650720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85603e+03 1.24122e+04 4.00502e+01 6.30504e+01 -9.10824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58678e+04 -1.52864e+04 -1.26865e+05 3.13513e+04 -9.55140e+04 Temperature Pressure (bar) Constr. rmsd 2.99890e+02 5.30244e+01 1.97106e-04 DD step 32536499 load imb.: force 19.6% Step Time Lambda 32536500 650730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09400e+03 1.22669e+04 3.33520e+01 8.47163e+01 -9.12080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45197e+04 -1.52067e+04 -1.25455e+05 3.15757e+04 -9.38797e+04 Temperature Pressure (bar) Constr. rmsd 3.02037e+02 -2.60580e+01 1.98270e-04 DD step 32536999 load imb.: force 18.2% Step Time Lambda 32537000 650740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12680e+03 1.21798e+04 3.58675e+01 6.33567e+01 -9.13783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51596e+04 -1.52171e+04 -1.26349e+05 3.13905e+04 -9.49586e+04 Temperature Pressure (bar) Constr. rmsd 3.00265e+02 1.00774e+02 2.04028e-04 DD step 32537499 load imb.: force 21.7% Step Time Lambda 32537500 650750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26807e+03 1.25006e+04 4.51085e+01 9.05888e+01 -9.13421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55633e+04 -1.54012e+04 -1.26402e+05 3.12929e+04 -9.51094e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 6.73318e+01 1.88732e-04 DD step 32537999 load imb.: force 17.6% Step Time Lambda 32538000 650760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06083e+03 1.20504e+04 3.03092e+01 5.89131e+01 -9.07024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44627e+04 -1.51415e+04 -1.25106e+05 3.09371e+04 -9.41690e+04 Temperature Pressure (bar) Constr. rmsd 2.95929e+02 5.14035e+01 1.87028e-04 DD step 32538499 load imb.: force 20.0% Step Time Lambda 32538500 650770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04867e+03 1.23928e+04 2.18504e+01 7.96358e+01 -9.09708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49844e+04 -1.53047e+04 -1.25717e+05 3.13065e+04 -9.44104e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 -7.81284e+01 1.95766e-04 DD step 32538999 load imb.: force 17.0% Step Time Lambda 32539000 650780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21346e+03 1.23083e+04 4.51347e+01 7.46222e+01 -9.12415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46190e+04 -1.53237e+04 -1.25543e+05 3.07392e+04 -9.48035e+04 Temperature Pressure (bar) Constr. rmsd 2.94036e+02 -1.84278e+00 1.83903e-04 DD step 32539499 load imb.: force 19.4% Step Time Lambda 32539500 650790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15465e+03 1.22407e+04 2.94238e+01 6.46502e+01 -9.04134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44249e+04 -1.51462e+04 -1.24495e+05 3.15470e+04 -9.29481e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 9.16813e+00 1.95909e-04 DD step 32539999 load imb.: force 18.5% Step Time Lambda 32540000 650800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15699e+03 1.23289e+04 4.43845e+01 9.64511e+01 -9.11624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48742e+04 -1.53471e+04 -1.25757e+05 3.14410e+04 -9.43159e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 3.37101e+01 2.05911e-04 DD step 32540499 load imb.: force 17.0% Step Time Lambda 32540500 650810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06037e+03 1.24164e+04 3.96874e+01 5.18929e+01 -9.09861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48746e+04 -1.53639e+04 -1.25656e+05 3.08516e+04 -9.48048e+04 Temperature Pressure (bar) Constr. rmsd 2.95111e+02 3.09868e+01 1.92208e-04 DD step 32540999 load imb.: force 19.0% Step Time Lambda 32541000 650820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09657e+03 1.23633e+04 4.87732e+01 5.57989e+01 -9.11418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46164e+04 -1.53668e+04 -1.25560e+05 3.12466e+04 -9.43139e+04 Temperature Pressure (bar) Constr. rmsd 2.98889e+02 6.72272e+00 1.96217e-04 DD step 32541499 load imb.: force 18.0% Step Time Lambda 32541500 650830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99322e+03 1.20346e+04 3.29230e+01 7.12637e+01 -9.12188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42869e+04 -1.51119e+04 -1.25486e+05 3.15566e+04 -9.39289e+04 Temperature Pressure (bar) Constr. rmsd 3.01854e+02 1.84172e+01 1.88161e-04 DD step 32541999 load imb.: force 17.8% Step Time Lambda 32542000 650840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95131e+03 1.21487e+04 3.87186e+01 5.48534e+01 -9.12714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45621e+04 -1.52238e+04 -1.25864e+05 3.14641e+04 -9.43997e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 9.39330e+00 1.99245e-04 DD step 32542499 load imb.: force 18.8% Step Time Lambda 32542500 650850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17805e+03 1.21482e+04 3.90817e+01 5.82392e+01 -9.07136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44315e+04 -1.52297e+04 -1.24951e+05 3.16751e+04 -9.32760e+04 Temperature Pressure (bar) Constr. rmsd 3.02988e+02 2.51787e+01 2.00699e-04 DD step 32542999 load imb.: force 21.9% Step Time Lambda 32543000 650860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12338e+03 1.21758e+04 2.55490e+01 8.23776e+01 -9.09823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45438e+04 -1.52267e+04 -1.25346e+05 3.13739e+04 -9.39718e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 4.90873e+01 1.92017e-04 DD step 32543499 load imb.: force 19.0% Step Time Lambda 32543500 650870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16007e+03 1.21797e+04 3.25995e+01 8.20840e+01 -9.12518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49953e+04 -1.52232e+04 -1.26016e+05 3.11092e+04 -9.49066e+04 Temperature Pressure (bar) Constr. rmsd 2.97575e+02 7.48572e+01 1.94644e-04 DD step 32543999 load imb.: force 18.0% Step Time Lambda 32544000 650880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12564e+03 1.22158e+04 4.09496e+01 5.74496e+01 -9.05653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54767e+04 -1.53677e+04 -1.25970e+05 3.11778e+04 -9.47922e+04 Temperature Pressure (bar) Constr. rmsd 2.98231e+02 3.75827e+01 1.92040e-04 DD step 32544499 load imb.: force 21.2% Step Time Lambda 32544500 650890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16349e+03 1.20138e+04 2.55517e+01 6.13677e+01 -9.10342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50205e+04 -1.52161e+04 -1.26007e+05 3.13430e+04 -9.46636e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 -4.60340e+01 1.90363e-04 DD step 32544999 load imb.: force 22.0% Step Time Lambda 32545000 650900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07233e+03 1.23911e+04 2.88784e+01 7.56429e+01 -9.09086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48997e+04 -1.53324e+04 -1.25573e+05 3.11386e+04 -9.44343e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 -2.55395e+01 1.87736e-04 DD step 32545499 load imb.: force 21.3% Step Time Lambda 32545500 650910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00627e+03 1.24287e+04 2.85960e+01 3.72933e+01 -9.10950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49629e+04 -1.52640e+04 -1.25821e+05 3.15119e+04 -9.43092e+04 Temperature Pressure (bar) Constr. rmsd 3.01426e+02 -5.14787e+01 1.95730e-04 DD step 32545999 load imb.: force 19.0% Step Time Lambda 32546000 650920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92015e+03 1.20434e+04 4.04107e+01 4.51739e+01 -9.11983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44431e+04 -1.52462e+04 -1.25839e+05 3.13507e+04 -9.44879e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 -2.48401e+00 1.97967e-04 DD step 32546499 load imb.: force 20.4% Step Time Lambda 32546500 650930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11828e+03 1.22083e+04 4.48792e+01 6.64828e+01 -9.12180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43093e+04 -1.52033e+04 -1.25293e+05 3.14239e+04 -9.38687e+04 Temperature Pressure (bar) Constr. rmsd 3.00585e+02 -2.44395e+01 1.97086e-04 DD step 32546999 load imb.: force 17.4% Step Time Lambda 32547000 650940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17112e+03 1.23400e+04 3.84524e+01 5.67524e+01 -9.08782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54843e+04 -1.54378e+04 -1.26194e+05 3.15086e+04 -9.46853e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 7.73506e+01 1.96933e-04 DD step 32547499 load imb.: force 20.2% Step Time Lambda 32547500 650950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10441e+03 1.21704e+04 2.61675e+01 5.92092e+01 -9.07327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44372e+04 -1.51922e+04 -1.25002e+05 3.08283e+04 -9.41736e+04 Temperature Pressure (bar) Constr. rmsd 2.94888e+02 4.59342e+00 1.92117e-04 DD step 32547999 load imb.: force 24.3% Step Time Lambda 32548000 650960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98885e+03 1.23709e+04 3.98845e+01 5.55280e+01 -9.08311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49452e+04 -1.52479e+04 -1.25569e+05 3.07537e+04 -9.48154e+04 Temperature Pressure (bar) Constr. rmsd 2.94174e+02 -1.01363e+02 1.88669e-04 DD step 32548499 load imb.: force 17.2% Step Time Lambda 32548500 650970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07334e+03 1.22019e+04 4.29179e+01 8.00714e+01 -9.12288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51519e+04 -1.53318e+04 -1.26314e+05 3.13306e+04 -9.49837e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 1.73161e+01 1.90088e-04 DD step 32548999 load imb.: force 21.0% Step Time Lambda 32549000 650980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99498e+03 1.20902e+04 5.31710e+01 6.65284e+01 -9.03650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47365e+04 -1.52502e+04 -1.25147e+05 3.14529e+04 -9.36939e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 -4.51307e+00 1.95765e-04 DD step 32549499 load imb.: force 20.1% Step Time Lambda 32549500 650990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00682e+03 1.21824e+04 3.50878e+01 5.62483e+01 -9.10228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44455e+04 -1.52138e+04 -1.25402e+05 3.10983e+04 -9.43033e+04 Temperature Pressure (bar) Constr. rmsd 2.97470e+02 -3.53475e+00 1.87922e-04 DD step 32549999 load imb.: force 20.1% Step Time Lambda 32550000 651000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95031e+03 1.22345e+04 4.52640e+01 6.42357e+01 -9.11084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47155e+04 -1.52104e+04 -1.25740e+05 3.16684e+04 -9.40716e+04 Temperature Pressure (bar) Constr. rmsd 3.02924e+02 7.97045e+00 1.96451e-04 DD step 32550499 load imb.: force 18.3% Step Time Lambda 32550500 651010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00061e+03 1.23434e+04 3.31548e+01 5.11918e+01 -9.09718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51252e+04 -1.51643e+04 -1.25833e+05 3.19342e+04 -9.38987e+04 Temperature Pressure (bar) Constr. rmsd 3.05466e+02 6.31677e+01 2.04881e-04 DD step 32550999 load imb.: force 16.9% Step Time Lambda 32551000 651020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10347e+03 1.20783e+04 3.53112e+01 6.31988e+01 -9.09481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43366e+04 -1.51437e+04 -1.25148e+05 3.12642e+04 -9.38840e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 1.24946e+02 2.09083e-04 DD step 32551499 load imb.: force 18.6% Step Time Lambda 32551500 651030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07908e+03 1.23784e+04 3.68636e+01 5.61237e+01 -9.09764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48931e+04 -1.52644e+04 -1.25583e+05 3.20287e+04 -9.35547e+04 Temperature Pressure (bar) Constr. rmsd 3.06370e+02 4.42855e+00 2.03184e-04 DD step 32551999 load imb.: force 20.9% Step Time Lambda 32552000 651040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09885e+03 1.23193e+04 3.56832e+01 5.01674e+01 -9.12208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50976e+04 -1.53805e+04 -1.26195e+05 3.10854e+04 -9.51095e+04 Temperature Pressure (bar) Constr. rmsd 2.97347e+02 -1.53299e+01 1.98475e-04 DD step 32552499 load imb.: force 19.7% Step Time Lambda 32552500 651050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88628e+03 1.24569e+04 3.21213e+01 6.63903e+01 -9.09170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53079e+04 -1.53307e+04 -1.26114e+05 3.20474e+04 -9.40664e+04 Temperature Pressure (bar) Constr. rmsd 3.06549e+02 5.98210e+01 2.01268e-04 DD step 32552999 load imb.: force 19.6% Step Time Lambda 32553000 651060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04886e+03 1.22236e+04 3.36311e+01 6.16653e+01 -9.11850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45808e+04 -1.52706e+04 -1.25669e+05 3.14903e+04 -9.41783e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 -5.33790e+01 1.98697e-04 DD step 32553499 load imb.: force 20.3% Step Time Lambda 32553500 651070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26060e+03 1.23421e+04 5.21128e+01 5.99553e+01 -9.10544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51983e+04 -1.54209e+04 -1.25959e+05 3.13664e+04 -9.45923e+04 Temperature Pressure (bar) Constr. rmsd 3.00035e+02 3.90567e+00 1.85988e-04 DD step 32553999 load imb.: force 18.0% Step Time Lambda 32554000 651080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07574e+03 1.23822e+04 2.91471e+01 6.03098e+01 -9.12644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51781e+04 -1.54135e+04 -1.26309e+05 3.12366e+04 -9.50721e+04 Temperature Pressure (bar) Constr. rmsd 2.98793e+02 6.18059e+01 1.95923e-04 DD step 32554499 load imb.: force 20.5% Step Time Lambda 32554500 651090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15110e+03 1.20986e+04 4.33233e+01 7.37912e+01 -9.11077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44422e+04 -1.52764e+04 -1.25459e+05 3.06195e+04 -9.48399e+04 Temperature Pressure (bar) Constr. rmsd 2.92890e+02 -4.07568e+01 1.88831e-04 DD step 32554999 load imb.: force 19.1% Step Time Lambda 32555000 651100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21612e+03 1.21726e+04 4.36596e+01 6.55486e+01 -9.06929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55030e+04 -1.53502e+04 -1.26048e+05 3.12691e+04 -9.47792e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 -1.17913e+01 1.80488e-04 DD step 32555499 load imb.: force 18.6% Step Time Lambda 32555500 651110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18157e+03 1.23871e+04 4.42182e+01 6.91866e+01 -9.09976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54697e+04 -1.53163e+04 -1.26102e+05 3.14448e+04 -9.46568e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 -6.36490e+01 1.83022e-04 DD step 32555999 load imb.: force 20.8% Step Time Lambda 32556000 651120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20530e+03 1.20897e+04 3.81847e+01 4.73653e+01 -9.10352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49272e+04 -1.52715e+04 -1.25853e+05 3.09773e+04 -9.48760e+04 Temperature Pressure (bar) Constr. rmsd 2.96313e+02 5.51265e+01 1.91261e-04 DD step 32556499 load imb.: force 20.1% Step Time Lambda 32556500 651130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15755e+03 1.20512e+04 2.49053e+01 3.70877e+01 -9.09429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49741e+04 -1.52441e+04 -1.25890e+05 3.15438e+04 -9.43466e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 2.30117e+01 2.04234e-04 DD step 32556999 load imb.: force 18.3% Step Time Lambda 32557000 651140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06262e+03 1.22898e+04 4.15556e+01 7.96244e+01 -9.06711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48505e+04 -1.52808e+04 -1.25329e+05 3.15816e+04 -9.37473e+04 Temperature Pressure (bar) Constr. rmsd 3.02093e+02 7.16113e+01 2.03843e-04 DD step 32557499 load imb.: force 21.4% Step Time Lambda 32557500 651150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13715e+03 1.22599e+04 2.42816e+01 7.61071e+01 -9.14799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51038e+04 -1.53744e+04 -1.26461e+05 3.13417e+04 -9.51190e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 -3.12163e+01 1.91227e-04 DD step 32557999 load imb.: force 18.7% Step Time Lambda 32558000 651160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88836e+03 1.20321e+04 4.01368e+01 6.19300e+01 -9.09254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46784e+04 -1.50698e+04 -1.25651e+05 3.10826e+04 -9.45684e+04 Temperature Pressure (bar) Constr. rmsd 2.97320e+02 -5.78952e+00 1.94880e-04 DD step 32558499 load imb.: force 18.0% Step Time Lambda 32558500 651170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07327e+03 1.24432e+04 3.34297e+01 8.21815e+01 -9.10273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55036e+04 -1.53028e+04 -1.26202e+05 3.08610e+04 -9.53405e+04 Temperature Pressure (bar) Constr. rmsd 2.95201e+02 -7.68863e+01 1.85409e-04 DD step 32558999 load imb.: force 18.6% Step Time Lambda 32559000 651180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16477e+03 1.20878e+04 2.98960e+01 7.77624e+01 -9.10617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44158e+04 -1.52225e+04 -1.25340e+05 3.15413e+04 -9.37985e+04 Temperature Pressure (bar) Constr. rmsd 3.01708e+02 3.00074e+01 1.83997e-04 DD step 32559499 load imb.: force 17.8% Step Time Lambda 32559500 651190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13878e+03 1.22034e+04 2.65093e+01 7.09804e+01 -9.12704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47435e+04 -1.52274e+04 -1.25802e+05 3.08916e+04 -9.49101e+04 Temperature Pressure (bar) Constr. rmsd 2.95493e+02 -1.30867e+01 1.90932e-04 DD step 32559999 load imb.: force 19.5% Step Time Lambda 32560000 651200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26661e+03 1.20879e+04 2.12280e+01 7.09810e+01 -9.15696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40347e+04 -1.51056e+04 -1.25263e+05 3.17305e+04 -9.35327e+04 Temperature Pressure (bar) Constr. rmsd 3.03518e+02 9.92814e+00 1.91687e-04 DD step 32560499 load imb.: force 20.6% Step Time Lambda 32560500 651210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77270e+03 1.23742e+04 2.98582e+01 5.92974e+01 -9.05505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47781e+04 -1.52323e+04 -1.25325e+05 3.12270e+04 -9.40977e+04 Temperature Pressure (bar) Constr. rmsd 2.98702e+02 5.82392e+01 1.94254e-04 DD step 32560999 load imb.: force 25.0% Step Time Lambda 32561000 651220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83192e+03 1.22626e+04 2.83146e+01 5.93178e+01 -9.07792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45316e+04 -1.51982e+04 -1.25327e+05 3.16245e+04 -9.37025e+04 Temperature Pressure (bar) Constr. rmsd 3.02504e+02 1.25546e+02 2.00046e-04 DD step 32561499 load imb.: force 21.0% Step Time Lambda 32561500 651230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83272e+03 1.23180e+04 3.03741e+01 6.08677e+01 -9.02561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52149e+04 -1.51981e+04 -1.25427e+05 3.15516e+04 -9.38755e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 6.08662e+01 1.89702e-04 DD step 32561999 load imb.: force 19.5% Step Time Lambda 32562000 651240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87417e+03 1.22621e+04 2.28160e+01 7.20893e+01 -9.08943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44707e+04 -1.51431e+04 -1.25277e+05 3.13990e+04 -9.38779e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 3.94444e+01 1.97374e-04 DD step 32562499 load imb.: force 23.9% Step Time Lambda 32562500 651250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05289e+03 1.19492e+04 2.95672e+01 5.62610e+01 -9.06687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50482e+04 -1.51989e+04 -1.25828e+05 3.17799e+04 -9.40480e+04 Temperature Pressure (bar) Constr. rmsd 3.03990e+02 3.30528e+01 1.99146e-04 DD step 32562999 load imb.: force 16.1% Step Time Lambda 32563000 651260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99120e+03 1.22916e+04 4.51720e+01 7.38625e+01 -9.16531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48583e+04 -1.52606e+04 -1.26370e+05 3.17762e+04 -9.45939e+04 Temperature Pressure (bar) Constr. rmsd 3.03955e+02 5.07732e+01 1.99648e-04 DD step 32563499 load imb.: force 19.2% Step Time Lambda 32563500 651270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01164e+03 1.23911e+04 2.49317e+01 7.91282e+01 -9.17331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44781e+04 -1.52848e+04 -1.25989e+05 3.06709e+04 -9.53183e+04 Temperature Pressure (bar) Constr. rmsd 2.93382e+02 -1.38249e+02 1.84380e-04 DD step 32563999 load imb.: force 21.1% Step Time Lambda 32564000 651280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94703e+03 1.18427e+04 2.91883e+01 7.45596e+01 -9.10816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40409e+04 -1.49936e+04 -1.25223e+05 3.10042e+04 -9.42185e+04 Temperature Pressure (bar) Constr. rmsd 2.96570e+02 -2.00791e+02 1.82047e-04 DD step 32564499 load imb.: force 21.9% Step Time Lambda 32564500 651290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08171e+03 1.22799e+04 3.23049e+01 7.91777e+01 -9.13932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54038e+04 -1.53647e+04 -1.26689e+05 3.12778e+04 -9.54107e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 -2.00767e+01 1.95301e-04 DD step 32564999 load imb.: force 21.4% Step Time Lambda 32565000 651300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14086e+03 1.23940e+04 3.57801e+01 7.36603e+01 -9.11110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52007e+04 -1.53802e+04 -1.26048e+05 3.13298e+04 -9.47179e+04 Temperature Pressure (bar) Constr. rmsd 2.99685e+02 -3.18279e+00 2.04043e-04 DD step 32565499 load imb.: force 17.2% Step Time Lambda 32565500 651310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07297e+03 1.21471e+04 3.29053e+01 5.22695e+01 -9.08170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46400e+04 -1.53068e+04 -1.25459e+05 3.16285e+04 -9.38301e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 2.86029e+01 1.94624e-04 DD step 32565999 load imb.: force 20.0% Step Time Lambda 32566000 651320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98202e+03 1.22503e+04 3.50577e+01 4.82104e+01 -9.06977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46897e+04 -1.50953e+04 -1.25167e+05 3.14825e+04 -9.36846e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 2.04050e+01 1.92043e-04 DD step 32566499 load imb.: force 23.4% Step Time Lambda 32566500 651330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95974e+03 1.21208e+04 2.71157e+01 5.92022e+01 -9.10844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49312e+04 -1.51921e+04 -1.26041e+05 3.15954e+04 -9.44454e+04 Temperature Pressure (bar) Constr. rmsd 3.02225e+02 4.62955e+01 1.95540e-04 DD step 32566999 load imb.: force 18.5% Step Time Lambda 32567000 651340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01919e+03 1.22871e+04 3.21146e+01 7.81461e+01 -9.07011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42070e+04 -1.52443e+04 -1.24736e+05 3.16089e+04 -9.31270e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 -3.42720e+00 1.90088e-04 DD step 32567499 load imb.: force 17.8% Step Time Lambda 32567500 651350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15603e+03 1.21055e+04 3.52803e+01 4.91116e+01 -9.12022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44500e+04 -1.53127e+04 -1.25619e+05 3.12531e+04 -9.43658e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 -1.24667e+01 1.87326e-04 DD step 32567999 load imb.: force 21.5% Step Time Lambda 32568000 651360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10100e+03 1.20695e+04 2.97164e+01 4.76078e+01 -9.12915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40136e+04 -1.52449e+04 -1.25302e+05 3.14182e+04 -9.38840e+04 Temperature Pressure (bar) Constr. rmsd 3.00530e+02 -6.24667e+01 1.86780e-04 DD step 32568499 load imb.: force 17.6% Step Time Lambda 32568500 651370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15505e+03 1.22999e+04 4.49827e+01 6.78182e+01 -9.09347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52011e+04 -1.52509e+04 -1.25819e+05 3.15457e+04 -9.42732e+04 Temperature Pressure (bar) Constr. rmsd 3.01750e+02 9.88847e+01 1.96040e-04 DD step 32568999 load imb.: force 20.7% Step Time Lambda 32569000 651380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17420e+03 1.23119e+04 3.91718e+01 6.76766e+01 -9.16060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50021e+04 -1.53360e+04 -1.26351e+05 3.19860e+04 -9.43652e+04 Temperature Pressure (bar) Constr. rmsd 3.05961e+02 -7.06668e+01 2.06497e-04 DD step 32569499 load imb.: force 19.0% Step Time Lambda 32569500 651390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09721e+03 1.21832e+04 4.82713e+01 4.61719e+01 -9.09547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51320e+04 -1.52644e+04 -1.25976e+05 3.12247e+04 -9.47516e+04 Temperature Pressure (bar) Constr. rmsd 2.98679e+02 -3.08747e+01 1.91059e-04 DD step 32569999 load imb.: force 19.4% Step Time Lambda 32570000 651400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10269e+03 1.21358e+04 3.80142e+01 8.00281e+01 -9.08716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45715e+04 -1.51918e+04 -1.25278e+05 3.15866e+04 -9.36918e+04 Temperature Pressure (bar) Constr. rmsd 3.02141e+02 7.64332e+01 1.99688e-04 DD step 32570499 load imb.: force 19.6% Step Time Lambda 32570500 651410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14739e+03 1.21167e+04 3.29531e+01 5.30288e+01 -9.09616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46535e+04 -1.52046e+04 -1.25470e+05 3.15428e+04 -9.39268e+04 Temperature Pressure (bar) Constr. rmsd 3.01722e+02 3.76295e+01 2.08252e-04 DD step 32570999 load imb.: force 17.8% Step Time Lambda 32571000 651420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16550e+03 1.24497e+04 3.55957e+01 6.44152e+01 -9.13189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46680e+04 -1.53990e+04 -1.25671e+05 3.20851e+04 -9.35855e+04 Temperature Pressure (bar) Constr. rmsd 3.06910e+02 -2.63287e+01 1.96166e-04 DD step 32571499 load imb.: force 22.0% Step Time Lambda 32571500 651430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18066e+03 1.22645e+04 2.99839e+01 6.27050e+01 -9.06026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53316e+04 -1.52763e+04 -1.25673e+05 3.17247e+04 -9.39480e+04 Temperature Pressure (bar) Constr. rmsd 3.03462e+02 3.37342e+01 2.00686e-04 DD step 32571999 load imb.: force 17.5% Step Time Lambda 32572000 651440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11252e+03 1.23583e+04 2.50057e+01 4.87623e+01 -9.10987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48774e+04 -1.53431e+04 -1.25775e+05 3.16382e+04 -9.41364e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 -9.53493e+01 1.84677e-04 DD step 32572499 load imb.: force 22.3% Step Time Lambda 32572500 651450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03994e+03 1.22172e+04 2.87541e+01 7.20481e+01 -9.11074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47163e+04 -1.52790e+04 -1.25745e+05 3.16291e+04 -9.41156e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 3.51837e+01 1.93995e-04 DD step 32572999 load imb.: force 17.5% Step Time Lambda 32573000 651460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14689e+03 1.23029e+04 3.36419e+01 6.91310e+01 -9.10622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49709e+04 -1.53606e+04 -1.25841e+05 3.18580e+04 -9.39831e+04 Temperature Pressure (bar) Constr. rmsd 3.04738e+02 -1.73112e+01 1.92726e-04 DD step 32573499 load imb.: force 16.8% Step Time Lambda 32573500 651470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38975e+03 1.21084e+04 4.69303e+01 5.23559e+01 -9.13617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51959e+04 -1.54293e+04 -1.26389e+05 3.09431e+04 -9.54464e+04 Temperature Pressure (bar) Constr. rmsd 2.95985e+02 -2.55795e+00 1.86300e-04 DD step 32573999 load imb.: force 17.8% Step Time Lambda 32574000 651480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94091e+03 1.21495e+04 2.75467e+01 6.96381e+01 -9.05696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49276e+04 -1.50437e+04 -1.25353e+05 3.10984e+04 -9.42550e+04 Temperature Pressure (bar) Constr. rmsd 2.97471e+02 -5.20785e+01 2.01430e-04 DD step 32574499 load imb.: force 19.4% Step Time Lambda 32574500 651490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03915e+03 1.22908e+04 4.39915e+01 6.49108e+01 -9.08899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47887e+04 -1.54270e+04 -1.25667e+05 3.16159e+04 -9.40509e+04 Temperature Pressure (bar) Constr. rmsd 3.02422e+02 -1.09010e+02 2.05272e-04 DD step 32574999 load imb.: force 18.4% Step Time Lambda 32575000 651500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13714e+03 1.21142e+04 2.04245e+01 5.71891e+01 -9.12641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43163e+04 -1.51854e+04 -1.25437e+05 3.12384e+04 -9.41984e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 -3.44520e+00 2.12940e-04 DD step 32575499 load imb.: force 20.1% Step Time Lambda 32575500 651510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02042e+03 1.23013e+04 2.02099e+01 7.71494e+01 -9.05571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50052e+04 -1.53099e+04 -1.25453e+05 3.16238e+04 -9.38294e+04 Temperature Pressure (bar) Constr. rmsd 3.02497e+02 2.93754e+01 1.99231e-04 DD step 32575999 load imb.: force 21.2% Step Time Lambda 32576000 651520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97622e+03 1.23231e+04 3.63616e+01 4.33414e+01 -9.11879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48337e+04 -1.52765e+04 -1.25919e+05 3.14292e+04 -9.44899e+04 Temperature Pressure (bar) Constr. rmsd 3.00636e+02 4.50050e+01 1.92650e-04 DD step 32576499 load imb.: force 23.4% Step Time Lambda 32576500 651530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04739e+03 1.24111e+04 3.88888e+01 8.31292e+01 -9.13884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51113e+04 -1.53988e+04 -1.26318e+05 3.12515e+04 -9.50665e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 2.15544e+01 1.99976e-04 DD step 32576999 load imb.: force 19.6% Step Time Lambda 32577000 651540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15429e+03 1.19986e+04 3.27592e+01 5.60892e+01 -9.03155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48690e+04 -1.51940e+04 -1.25137e+05 3.17228e+04 -9.34139e+04 Temperature Pressure (bar) Constr. rmsd 3.03444e+02 -7.33617e+01 2.00758e-04 DD step 32577499 load imb.: force 16.3% Step Time Lambda 32577500 651550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02280e+03 1.21551e+04 3.09740e+01 4.77646e+01 -9.08751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43293e+04 -1.53115e+04 -1.25259e+05 3.15129e+04 -9.37463e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 4.64871e+01 1.95458e-04 DD step 32577999 load imb.: force 16.3% Step Time Lambda 32578000 651560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21412e+03 1.24255e+04 3.78308e+01 4.38656e+01 -9.15376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47358e+04 -1.54663e+04 -1.26018e+05 3.08290e+04 -9.51894e+04 Temperature Pressure (bar) Constr. rmsd 2.94894e+02 -1.88869e+01 2.00676e-04 DD step 32578499 load imb.: force 19.7% Step Time Lambda 32578500 651570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01440e+03 1.22761e+04 2.84897e+01 5.35101e+01 -9.11423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46613e+04 -1.53133e+04 -1.25744e+05 3.15074e+04 -9.42370e+04 Temperature Pressure (bar) Constr. rmsd 3.01383e+02 5.98982e+01 1.96522e-04 DD step 32578999 load imb.: force 18.7% Step Time Lambda 32579000 651580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00694e+03 1.20972e+04 3.15380e+01 4.56997e+01 -9.12998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49725e+04 -1.53362e+04 -1.26427e+05 3.11820e+04 -9.52450e+04 Temperature Pressure (bar) Constr. rmsd 2.98271e+02 -1.15636e+01 2.08033e-04 DD step 32579499 load imb.: force 21.4% Step Time Lambda 32579500 651590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95309e+03 1.20123e+04 2.91428e+01 6.48240e+01 -9.11470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40754e+04 -1.51786e+04 -1.25342e+05 3.12143e+04 -9.41273e+04 Temperature Pressure (bar) Constr. rmsd 2.98580e+02 2.57029e+01 1.98502e-04 DD step 32579999 load imb.: force 22.9% Step Time Lambda 32580000 651600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92237e+03 1.21708e+04 2.20089e+01 6.63561e+01 -9.15939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46291e+04 -1.52362e+04 -1.26278e+05 3.14918e+04 -9.47859e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 -4.82906e+01 1.92267e-04 DD step 32580499 load imb.: force 21.7% Step Time Lambda 32580500 651610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16736e+03 1.22351e+04 3.65105e+01 7.03972e+01 -9.11608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44179e+04 -1.52615e+04 -1.25331e+05 3.11314e+04 -9.41996e+04 Temperature Pressure (bar) Constr. rmsd 2.97787e+02 1.56994e+01 1.98147e-04 DD step 32580999 load imb.: force 18.7% Step Time Lambda 32581000 651620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32144e+03 1.21209e+04 3.20083e+01 5.79457e+01 -9.11651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44585e+04 -1.53706e+04 -1.25462e+05 3.14358e+04 -9.40260e+04 Temperature Pressure (bar) Constr. rmsd 3.00699e+02 1.05502e+01 1.85414e-04 DD step 32581499 load imb.: force 17.5% Step Time Lambda 32581500 651630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19064e+03 1.19311e+04 3.03044e+01 5.28375e+01 -9.10260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43631e+04 -1.50976e+04 -1.25282e+05 3.18025e+04 -9.34793e+04 Temperature Pressure (bar) Constr. rmsd 3.04206e+02 1.18112e+02 1.95224e-04 DD step 32581999 load imb.: force 17.3% Step Time Lambda 32582000 651640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14046e+03 1.23686e+04 2.55111e+01 6.58364e+01 -9.10106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48094e+04 -1.52680e+04 -1.25488e+05 3.13466e+04 -9.41410e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 -4.64132e+01 1.97811e-04 DD step 32582499 load imb.: force 21.8% Step Time Lambda 32582500 651650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05621e+03 1.24133e+04 2.27350e+01 5.06005e+01 -9.15972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54038e+04 -1.53557e+04 -1.26814e+05 3.13881e+04 -9.54258e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -7.19814e+01 1.95429e-04 DD step 32582999 load imb.: force 20.4% Step Time Lambda 32583000 651660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89513e+03 1.22072e+04 3.18336e+01 1.03356e+02 -9.08659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45194e+04 -1.51498e+04 -1.25298e+05 3.13587e+04 -9.39389e+04 Temperature Pressure (bar) Constr. rmsd 2.99961e+02 -1.26734e+02 2.00904e-04 DD step 32583499 load imb.: force 18.9% Step Time Lambda 32583500 651670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03440e+03 1.23635e+04 4.38017e+01 6.82365e+01 -9.10048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50571e+04 -1.53629e+04 -1.25915e+05 3.10457e+04 -9.48690e+04 Temperature Pressure (bar) Constr. rmsd 2.96968e+02 -1.50371e+01 1.90668e-04 DD step 32583999 load imb.: force 21.7% Step Time Lambda 32584000 651680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08623e+03 1.22048e+04 2.27512e+01 7.34826e+01 -9.09416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52633e+04 -1.53635e+04 -1.26181e+05 3.17837e+04 -9.43976e+04 Temperature Pressure (bar) Constr. rmsd 3.04026e+02 7.87766e+01 2.02313e-04 DD step 32584499 load imb.: force 19.6% Step Time Lambda 32584500 651690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31152e+03 1.21506e+04 3.26855e+01 5.94895e+01 -9.15277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49647e+04 -1.53721e+04 -1.26310e+05 3.15268e+04 -9.47834e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 -6.15538e+01 1.96975e-04 DD step 32584999 load imb.: force 24.9% Step Time Lambda 32585000 651700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00715e+03 1.23428e+04 3.76894e+01 7.51478e+01 -9.04584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49646e+04 -1.54231e+04 -1.25383e+05 3.13633e+04 -9.40200e+04 Temperature Pressure (bar) Constr. rmsd 3.00005e+02 1.12891e+02 1.94904e-04 DD step 32585499 load imb.: force 22.8% Step Time Lambda 32585500 651710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94587e+03 1.22323e+04 5.27016e+01 7.66885e+01 -9.06218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48877e+04 -1.52912e+04 -1.25493e+05 3.14224e+04 -9.40707e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -4.20015e+01 1.97797e-04 DD step 32585999 load imb.: force 17.9% Step Time Lambda 32586000 651720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02435e+03 1.21933e+04 4.17509e+01 7.40661e+01 -9.09197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50648e+04 -1.53017e+04 -1.25953e+05 3.10850e+04 -9.48677e+04 Temperature Pressure (bar) Constr. rmsd 2.97343e+02 5.40682e+01 1.93945e-04 DD step 32586499 load imb.: force 16.6% Step Time Lambda 32586500 651730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15480e+03 1.22601e+04 3.36606e+01 5.82520e+01 -9.13388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45604e+04 -1.51338e+04 -1.25526e+05 3.14510e+04 -9.40752e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 -3.89351e+01 1.94044e-04 DD step 32586999 load imb.: force 19.7% Step Time Lambda 32587000 651740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80817e+03 1.21969e+04 3.73201e+01 5.58412e+01 -9.07965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45713e+04 -1.51598e+04 -1.25429e+05 3.08810e+04 -9.45484e+04 Temperature Pressure (bar) Constr. rmsd 2.95392e+02 -1.11872e+01 1.87839e-04 DD step 32587499 load imb.: force 20.3% Step Time Lambda 32587500 651750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.70922e+03 1.23301e+04 2.28359e+01 6.36877e+01 -9.07453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54403e+04 -1.52817e+04 -1.26341e+05 3.13106e+04 -9.50309e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 -8.21522e+01 1.95028e-04 DD step 32587999 load imb.: force 19.4% Step Time Lambda 32588000 651760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78846e+03 1.23190e+04 3.56252e+01 6.16652e+01 -9.12031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51957e+04 -1.52212e+04 -1.26415e+05 3.12205e+04 -9.51948e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 -6.29011e+01 1.96109e-04 DD step 32588499 load imb.: force 19.7% Step Time Lambda 32588500 651770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75633e+03 1.20704e+04 3.93195e+01 4.48115e+01 -9.07608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48906e+04 -1.50641e+04 -1.25805e+05 3.13027e+04 -9.45019e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 -7.29026e+01 1.97994e-04 DD step 32588999 load imb.: force 18.9% Step Time Lambda 32589000 651780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02425e+03 1.22380e+04 2.61780e+01 7.45843e+01 -9.06813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50853e+04 -1.53455e+04 -1.25749e+05 3.15324e+04 -9.42166e+04 Temperature Pressure (bar) Constr. rmsd 3.01623e+02 3.16977e+01 1.99884e-04 DD step 32589499 load imb.: force 17.7% Step Time Lambda 32589500 651790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05103e+03 1.23050e+04 3.80452e+01 7.07512e+01 -9.14321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47967e+04 -1.52543e+04 -1.26018e+05 3.13269e+04 -9.46914e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 -1.10239e+02 1.87240e-04 DD step 32589999 load imb.: force 18.7% Step Time Lambda 32590000 651800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97558e+03 1.20349e+04 5.18686e+01 6.77928e+01 -9.09874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41579e+04 -1.51000e+04 -1.25115e+05 3.10560e+04 -9.40592e+04 Temperature Pressure (bar) Constr. rmsd 2.97065e+02 1.94164e+00 1.96876e-04 DD step 32590499 load imb.: force 17.8% Step Time Lambda 32590500 651810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16175e+03 1.23284e+04 4.10995e+01 8.64691e+01 -9.14555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49428e+04 -1.54158e+04 -1.26196e+05 3.15766e+04 -9.46198e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 5.14587e+01 2.02413e-04 DD step 32590999 load imb.: force 24.5% Step Time Lambda 32591000 651820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03602e+03 1.20900e+04 3.83265e+01 5.76628e+01 -9.10691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44096e+04 -1.51760e+04 -1.25433e+05 3.14179e+04 -9.40148e+04 Temperature Pressure (bar) Constr. rmsd 3.00528e+02 6.78233e+00 1.98855e-04 DD step 32591499 load imb.: force 20.2% Step Time Lambda 32591500 651830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28260e+03 1.20548e+04 2.88542e+01 4.48456e+01 -9.14809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44572e+04 -1.52307e+04 -1.25758e+05 3.12994e+04 -9.44583e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 3.61262e+01 1.90477e-04 DD step 32591999 load imb.: force 17.7% Step Time Lambda 32592000 651840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01869e+03 1.24321e+04 2.82202e+01 8.27218e+01 -9.09721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46680e+04 -1.53818e+04 -1.25460e+05 3.07733e+04 -9.46869e+04 Temperature Pressure (bar) Constr. rmsd 2.94362e+02 -1.18414e+00 2.00280e-04 DD step 32592499 load imb.: force 19.1% Step Time Lambda 32592500 651850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34748e+03 1.21589e+04 1.90389e+01 7.07023e+01 -9.08613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47940e+04 -1.53654e+04 -1.25425e+05 3.09905e+04 -9.44340e+04 Temperature Pressure (bar) Constr. rmsd 2.96440e+02 -5.49371e+00 1.99171e-04 DD step 32592999 load imb.: force 16.7% Step Time Lambda 32593000 651860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88775e+03 1.22228e+04 3.12499e+01 8.62587e+01 -9.11961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44717e+04 -1.52066e+04 -1.25646e+05 3.10380e+04 -9.46084e+04 Temperature Pressure (bar) Constr. rmsd 2.96893e+02 1.79843e+01 2.02291e-04 DD step 32593499 load imb.: force 16.9% Step Time Lambda 32593500 651870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14193e+03 1.23644e+04 3.34459e+01 6.28910e+01 -9.05300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56310e+04 -1.53971e+04 -1.25955e+05 3.15320e+04 -9.44234e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 3.93595e+01 1.96137e-04 DD step 32593999 load imb.: force 17.9% Step Time Lambda 32594000 651880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96364e+03 1.22183e+04 2.92531e+01 6.12438e+01 -9.07809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47624e+04 -1.53081e+04 -1.25579e+05 3.11616e+04 -9.44174e+04 Temperature Pressure (bar) Constr. rmsd 2.98076e+02 -3.10662e+01 1.96824e-04 DD step 32594499 load imb.: force 18.6% Step Time Lambda 32594500 651890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97922e+03 1.21127e+04 3.48524e+01 6.32783e+01 -9.13736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46706e+04 -1.51020e+04 -1.25956e+05 3.10877e+04 -9.48684e+04 Temperature Pressure (bar) Constr. rmsd 2.97369e+02 -1.17300e+01 1.97788e-04 DD step 32594999 load imb.: force 18.3% Step Time Lambda 32595000 651900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17177e+03 1.23282e+04 3.06332e+01 9.28219e+01 -9.18048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47938e+04 -1.52958e+04 -1.26271e+05 3.11960e+04 -9.50750e+04 Temperature Pressure (bar) Constr. rmsd 2.98405e+02 1.53723e+00 1.89551e-04 DD step 32595499 load imb.: force 17.7% Step Time Lambda 32595500 651910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08792e+03 1.22242e+04 3.34089e+01 5.98527e+01 -9.16708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43172e+04 -1.51868e+04 -1.25769e+05 3.07000e+04 -9.50693e+04 Temperature Pressure (bar) Constr. rmsd 2.93661e+02 5.82180e+01 1.88229e-04 DD step 32595999 load imb.: force 23.1% Step Time Lambda 32596000 651920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02456e+03 1.23064e+04 2.68632e+01 7.27109e+01 -9.10247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49112e+04 -1.52899e+04 -1.25795e+05 3.08284e+04 -9.49670e+04 Temperature Pressure (bar) Constr. rmsd 2.94888e+02 -5.47183e+01 1.86020e-04 DD step 32596499 load imb.: force 21.0% Step Time Lambda 32596500 651930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99556e+03 1.22911e+04 2.82335e+01 6.81750e+01 -9.09444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50061e+04 -1.52889e+04 -1.25856e+05 3.15475e+04 -9.43088e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 -1.74554e+01 1.86470e-04 DD step 32596999 load imb.: force 18.4% Step Time Lambda 32597000 651940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85109e+03 1.25182e+04 2.75418e+01 5.91614e+01 -9.12128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52929e+04 -1.52211e+04 -1.26271e+05 3.17534e+04 -9.45174e+04 Temperature Pressure (bar) Constr. rmsd 3.03737e+02 4.90683e+01 1.95479e-04 DD step 32597499 load imb.: force 17.3% Step Time Lambda 32597500 651950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10148e+03 1.22846e+04 3.95918e+01 6.00906e+01 -9.07324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47058e+04 -1.53451e+04 -1.25298e+05 3.11739e+04 -9.41237e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 -3.06506e+01 1.87424e-04 DD step 32597999 load imb.: force 22.6% Step Time Lambda 32598000 651960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05038e+03 1.23125e+04 3.57089e+01 5.45360e+01 -9.14305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48524e+04 -1.53152e+04 -1.26145e+05 3.12416e+04 -9.49035e+04 Temperature Pressure (bar) Constr. rmsd 2.98841e+02 -5.85070e+01 1.99774e-04 DD step 32598499 load imb.: force 18.9% Step Time Lambda 32598500 651970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06462e+03 1.22716e+04 3.37496e+01 5.54636e+01 -9.13849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51008e+04 -1.51729e+04 -1.26233e+05 3.14882e+04 -9.47450e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 1.22666e+00 2.02500e-04 DD step 32598999 load imb.: force 19.9% Step Time Lambda 32599000 651980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18258e+03 1.24378e+04 3.33625e+01 8.65615e+01 -9.07906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47455e+04 -1.53991e+04 -1.25195e+05 3.14756e+04 -9.37193e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 6.98009e+00 2.03394e-04 DD step 32599499 load imb.: force 18.2% Step Time Lambda 32599500 651990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03457e+03 1.21140e+04 2.98971e+01 6.42151e+01 -9.08239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47156e+04 -1.51616e+04 -1.25458e+05 3.10874e+04 -9.43711e+04 Temperature Pressure (bar) Constr. rmsd 2.97366e+02 -7.99378e+01 1.99213e-04 DD step 32599999 load imb.: force 18.7% Step Time Lambda 32600000 652000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05427e+03 1.22499e+04 4.01556e+01 6.64648e+01 -9.09198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54355e+04 -1.54080e+04 -1.26353e+05 3.11169e+04 -9.52357e+04 Temperature Pressure (bar) Constr. rmsd 2.97648e+02 -5.92678e+01 1.77802e-04 DD step 32600499 load imb.: force 18.1% Step Time Lambda 32600500 652010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95543e+03 1.22750e+04 3.94285e+01 6.23789e+01 -9.15406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50656e+04 -1.52526e+04 -1.26527e+05 3.14365e+04 -9.50901e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 2.42904e+01 2.03086e-04 DD step 32600999 load imb.: force 17.2% Step Time Lambda 32601000 652020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87506e+03 1.20959e+04 4.10584e+01 3.73670e+01 -9.09090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48000e+04 -1.51596e+04 -1.25819e+05 3.12759e+04 -9.45433e+04 Temperature Pressure (bar) Constr. rmsd 2.99169e+02 -2.93608e+01 1.90069e-04 DD step 32601499 load imb.: force 19.7% Step Time Lambda 32601500 652030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04371e+03 1.22051e+04 4.09257e+01 6.62417e+01 -9.12336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45341e+04 -1.52502e+04 -1.25662e+05 3.11634e+04 -9.44985e+04 Temperature Pressure (bar) Constr. rmsd 2.98093e+02 -5.18299e+01 1.86250e-04 DD step 32601999 load imb.: force 18.5% Step Time Lambda 32602000 652040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02411e+03 1.22934e+04 4.80012e+01 4.99282e+01 -9.09812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49791e+04 -1.53260e+04 -1.25871e+05 3.13488e+04 -9.45221e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 -4.20560e+01 1.91509e-04 DD step 32602499 load imb.: force 19.5% Step Time Lambda 32602500 652050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94998e+03 1.23943e+04 5.26607e+01 7.14498e+01 -9.06331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51931e+04 -1.52604e+04 -1.25618e+05 3.12063e+04 -9.44118e+04 Temperature Pressure (bar) Constr. rmsd 2.98503e+02 -1.18651e+01 1.94951e-04 DD step 32602999 load imb.: force 20.4% Step Time Lambda 32603000 652060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22970e+03 1.22924e+04 4.09612e+01 5.46612e+01 -9.10019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53921e+04 -1.53473e+04 -1.26124e+05 3.17422e+04 -9.43814e+04 Temperature Pressure (bar) Constr. rmsd 3.03629e+02 3.92173e+01 1.95674e-04 DD step 32603499 load imb.: force 19.9% Step Time Lambda 32603500 652070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20928e+03 1.22602e+04 3.19545e+01 5.71411e+01 -9.09842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45745e+04 -1.52780e+04 -1.25278e+05 3.12767e+04 -9.40014e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -4.20893e+01 1.91834e-04 DD step 32603999 load imb.: force 17.8% Step Time Lambda 32604000 652080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99555e+03 1.21718e+04 6.27397e+01 4.97717e+01 -9.13618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47296e+04 -1.50971e+04 -1.25909e+05 3.12794e+04 -9.46292e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 -6.06910e+01 1.96208e-04 DD step 32604499 load imb.: force 16.9% Step Time Lambda 32604500 652090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98441e+03 1.22184e+04 5.17928e+01 4.42820e+01 -9.09362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45914e+04 -1.52878e+04 -1.25517e+05 3.12796e+04 -9.42369e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 1.58310e+01 1.99175e-04 DD step 32604999 load imb.: force 18.9% Step Time Lambda 32605000 652100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05626e+03 1.20142e+04 4.68309e+01 3.67269e+01 -9.11441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42093e+04 -1.52521e+04 -1.25451e+05 3.13268e+04 -9.41246e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 4.34180e+01 1.90072e-04 DD step 32605499 load imb.: force 18.6% Step Time Lambda 32605500 652110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22347e+03 1.25715e+04 5.12141e+01 7.98459e+01 -9.10118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51820e+04 -1.54516e+04 -1.25719e+05 3.10274e+04 -9.46919e+04 Temperature Pressure (bar) Constr. rmsd 2.96793e+02 -2.46221e+01 2.05873e-04 DD step 32605999 load imb.: force 20.4% Step Time Lambda 32606000 652120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13828e+03 1.21777e+04 3.64650e+01 5.68291e+01 -9.10343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44516e+04 -1.52665e+04 -1.25343e+05 3.11744e+04 -9.41687e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 -3.54267e+01 1.92537e-04 DD step 32606499 load imb.: force 17.7% Step Time Lambda 32606500 652130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94517e+03 1.23359e+04 4.51139e+01 5.25762e+01 -9.09624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45610e+04 -1.50279e+04 -1.25173e+05 3.15146e+04 -9.36579e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 -8.11381e+01 1.96997e-04 DD step 32606999 load imb.: force 18.2% Step Time Lambda 32607000 652140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03229e+03 1.23803e+04 3.73356e+01 6.91752e+01 -9.10148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54842e+04 -1.53362e+04 -1.26316e+05 3.13120e+04 -9.50042e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 2.32410e+01 1.97574e-04 DD step 32607499 load imb.: force 22.5% Step Time Lambda 32607500 652150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98766e+03 1.24027e+04 3.41728e+01 5.95064e+01 -9.13631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50834e+04 -1.51946e+04 -1.26157e+05 3.13838e+04 -9.47733e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 7.86469e+01 1.91933e-04 DD step 32607999 load imb.: force 19.1% Step Time Lambda 32608000 652160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08154e+03 1.24327e+04 4.52659e+01 5.86268e+01 -9.10507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54815e+04 -1.52703e+04 -1.26184e+05 3.14140e+04 -9.47704e+04 Temperature Pressure (bar) Constr. rmsd 3.00490e+02 2.32648e+01 1.97681e-04 DD step 32608499 load imb.: force 19.4% Step Time Lambda 32608500 652170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93496e+03 1.23643e+04 3.64396e+01 4.44407e+01 -9.04931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51838e+04 -1.52266e+04 -1.25523e+05 3.09953e+04 -9.45281e+04 Temperature Pressure (bar) Constr. rmsd 2.96485e+02 -1.16874e+01 1.95107e-04 DD step 32608999 load imb.: force 20.3% Step Time Lambda 32609000 652180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92494e+03 1.20175e+04 1.90485e+01 7.60315e+01 -9.08756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46546e+04 -1.50915e+04 -1.25584e+05 3.17709e+04 -9.38133e+04 Temperature Pressure (bar) Constr. rmsd 3.03904e+02 2.99400e+01 2.07437e-04 DD step 32609499 load imb.: force 19.8% Step Time Lambda 32609500 652190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09033e+03 1.24031e+04 3.60025e+01 7.27136e+01 -9.14506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46982e+04 -1.53466e+04 -1.25893e+05 3.14226e+04 -9.44707e+04 Temperature Pressure (bar) Constr. rmsd 3.00572e+02 -3.75950e+01 1.97782e-04 DD step 32609999 load imb.: force 17.0% Step Time Lambda 32610000 652200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05138e+03 1.21086e+04 3.92508e+01 6.19156e+01 -9.09773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49120e+04 -1.51578e+04 -1.25786e+05 3.13121e+04 -9.44740e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 -2.03852e+01 1.94608e-04 DD step 32610499 load imb.: force 18.2% Step Time Lambda 32610500 652210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22467e+03 1.22294e+04 4.09425e+01 5.91623e+01 -9.16084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45461e+04 -1.52335e+04 -1.25834e+05 3.16287e+04 -9.42052e+04 Temperature Pressure (bar) Constr. rmsd 3.02544e+02 -3.79816e+01 1.96374e-04 DD step 32610999 load imb.: force 17.4% Step Time Lambda 32611000 652220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93126e+03 1.22422e+04 3.68301e+01 7.32039e+01 -9.07215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44840e+04 -1.51300e+04 -1.25052e+05 3.18248e+04 -9.32273e+04 Temperature Pressure (bar) Constr. rmsd 3.04420e+02 -3.02870e+01 1.99112e-04 DD step 32611499 load imb.: force 18.2% Step Time Lambda 32611500 652230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03266e+03 1.23585e+04 3.43664e+01 7.83997e+01 -9.11330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48699e+04 -1.52686e+04 -1.25768e+05 3.18137e+04 -9.39540e+04 Temperature Pressure (bar) Constr. rmsd 3.04313e+02 2.07777e+01 2.02348e-04 DD step 32611999 load imb.: force 18.1% Step Time Lambda 32612000 652240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15287e+03 1.22055e+04 4.01665e+01 7.24547e+01 -9.09498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50449e+04 -1.53518e+04 -1.25876e+05 3.20621e+04 -9.38135e+04 Temperature Pressure (bar) Constr. rmsd 3.06689e+02 -2.30347e+01 2.02454e-04 DD step 32612499 load imb.: force 19.9% Step Time Lambda 32612500 652250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25185e+03 1.22764e+04 1.74869e+01 4.61886e+01 -9.10935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53928e+04 -1.52988e+04 -1.26193e+05 3.12644e+04 -9.49288e+04 Temperature Pressure (bar) Constr. rmsd 2.99059e+02 6.84125e+01 1.93578e-04 DD step 32612999 load imb.: force 16.9% Step Time Lambda 32613000 652260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27950e+03 1.21200e+04 2.57778e+01 8.85468e+01 -9.10167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47522e+04 -1.53493e+04 -1.25604e+05 3.15265e+04 -9.40779e+04 Temperature Pressure (bar) Constr. rmsd 3.01567e+02 3.93987e+01 1.94283e-04 DD step 32613499 load imb.: force 17.6% Step Time Lambda 32613500 652270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09872e+03 1.22123e+04 4.40511e+01 4.73761e+01 -9.11263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43436e+04 -1.51964e+04 -1.25264e+05 3.11769e+04 -9.40868e+04 Temperature Pressure (bar) Constr. rmsd 2.98222e+02 3.59520e+01 2.01495e-04 DD step 32613999 load imb.: force 17.4% Step Time Lambda 32614000 652280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97748e+03 1.23016e+04 3.22013e+01 7.65348e+01 -9.12221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42475e+04 -1.51669e+04 -1.25249e+05 3.17651e+04 -9.34836e+04 Temperature Pressure (bar) Constr. rmsd 3.03848e+02 7.72591e+00 1.93741e-04 DD step 32614499 load imb.: force 18.6% Step Time Lambda 32614500 652290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17791e+03 1.25199e+04 3.00052e+01 6.38501e+01 -9.09185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49558e+04 -1.54453e+04 -1.25528e+05 3.10447e+04 -9.44832e+04 Temperature Pressure (bar) Constr. rmsd 2.96957e+02 -3.88121e+01 1.97674e-04 DD step 32614999 load imb.: force 18.5% Step Time Lambda 32615000 652300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26053e+03 1.20905e+04 4.04673e+01 6.30192e+01 -9.11459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48039e+04 -1.52293e+04 -1.25725e+05 3.16371e+04 -9.40875e+04 Temperature Pressure (bar) Constr. rmsd 3.02624e+02 -1.31206e+01 1.93548e-04 DD step 32615499 load imb.: force 19.7% Step Time Lambda 32615500 652310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17854e+03 1.24099e+04 1.96879e+01 6.84654e+01 -9.03284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51308e+04 -1.54034e+04 -1.25186e+05 3.15348e+04 -9.36511e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 5.61895e+01 2.05395e-04 DD step 32615999 load imb.: force 18.7% Step Time Lambda 32616000 652320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26044e+03 1.25193e+04 2.29569e+01 5.78017e+01 -9.14389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51253e+04 -1.56289e+04 -1.26333e+05 3.15105e+04 -9.48221e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 -1.27426e+02 1.99094e-04 DD step 32616499 load imb.: force 21.2% Step Time Lambda 32616500 652330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02883e+03 1.22775e+04 3.87495e+01 6.83718e+01 -9.13280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46613e+04 -1.53057e+04 -1.25881e+05 3.12395e+04 -9.46419e+04 Temperature Pressure (bar) Constr. rmsd 2.98821e+02 -4.76775e+01 1.97413e-04 DD step 32616999 load imb.: force 23.5% Step Time Lambda 32617000 652340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99931e+03 1.23229e+04 6.61683e+01 7.86715e+01 -9.12910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47907e+04 -1.51937e+04 -1.25808e+05 3.14924e+04 -9.43160e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 -6.47334e+01 1.93444e-04 DD step 32617499 load imb.: force 20.9% Step Time Lambda 32617500 652350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37771e+03 1.23466e+04 3.68835e+01 6.72617e+01 -9.14070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54108e+04 -1.54901e+04 -1.26479e+05 3.13337e+04 -9.51456e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 4.00856e+01 2.02453e-04 DD step 32617999 load imb.: force 19.4% Step Time Lambda 32618000 652360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03380e+03 1.24649e+04 4.23306e+01 6.47142e+01 -9.08359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49531e+04 -1.54671e+04 -1.25650e+05 3.12802e+04 -9.43701e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 2.92846e+01 1.96128e-04 DD step 32618499 load imb.: force 18.3% Step Time Lambda 32618500 652370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97869e+03 1.22063e+04 3.52809e+01 7.44082e+01 -9.08823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46046e+04 -1.52834e+04 -1.25476e+05 3.13340e+04 -9.41416e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -9.56479e+00 1.86253e-04 DD step 32618999 load imb.: force 22.2% Step Time Lambda 32619000 652380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18280e+03 1.21947e+04 1.98681e+01 6.53265e+01 -9.10305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48433e+04 -1.52025e+04 -1.25614e+05 3.13508e+04 -9.42627e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 1.04923e+02 1.97003e-04 DD step 32619499 load imb.: force 16.4% Step Time Lambda 32619500 652390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11536e+03 1.25582e+04 4.23777e+01 8.29194e+01 -9.13648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51459e+04 -1.55202e+04 -1.26232e+05 3.15011e+04 -9.47309e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 6.55827e+01 1.89720e-04 DD step 32619999 load imb.: force 19.5% Step Time Lambda 32620000 652400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11142e+03 1.21609e+04 3.47562e+01 6.77234e+01 -9.09467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46484e+04 -1.52984e+04 -1.25519e+05 3.15077e+04 -9.40111e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 -7.12085e+01 1.91784e-04 DD step 32620499 load imb.: force 20.2% Step Time Lambda 32620500 652410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26189e+03 1.24341e+04 3.94758e+01 5.47411e+01 -9.15492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47799e+04 -1.53422e+04 -1.25881e+05 3.17183e+04 -9.41628e+04 Temperature Pressure (bar) Constr. rmsd 3.03401e+02 -6.23433e+00 1.99693e-04 DD step 32620999 load imb.: force 16.2% Step Time Lambda 32621000 652420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98958e+03 1.23078e+04 2.24842e+01 7.04019e+01 -9.13976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44749e+04 -1.51121e+04 -1.25594e+05 3.15334e+04 -9.40610e+04 Temperature Pressure (bar) Constr. rmsd 3.01633e+02 -1.26282e+01 2.01723e-04 DD step 32621499 load imb.: force 16.6% Step Time Lambda 32621500 652430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15318e+03 1.21082e+04 3.02237e+01 8.03754e+01 -9.06339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49976e+04 -1.53128e+04 -1.25572e+05 3.10640e+04 -9.45084e+04 Temperature Pressure (bar) Constr. rmsd 2.97142e+02 8.64065e+00 1.95614e-04 DD step 32621999 load imb.: force 18.7% Step Time Lambda 32622000 652440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17603e+03 1.23608e+04 3.11934e+01 7.95024e+01 -9.07958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49982e+04 -1.54390e+04 -1.25585e+05 3.13534e+04 -9.42321e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 4.47377e+01 1.96410e-04 DD step 32622499 load imb.: force 20.2% Step Time Lambda 32622500 652450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03783e+03 1.23962e+04 4.33877e+01 5.14523e+01 -9.11388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54426e+04 -1.54850e+04 -1.26538e+05 3.15107e+04 -9.50268e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 4.26652e+01 2.10184e-04 DD step 32622999 load imb.: force 18.7% Step Time Lambda 32623000 652460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96119e+03 1.23013e+04 3.00537e+01 5.17664e+01 -9.13044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49621e+04 -1.52904e+04 -1.26213e+05 3.11168e+04 -9.50958e+04 Temperature Pressure (bar) Constr. rmsd 2.97648e+02 -8.39102e+01 1.96461e-04 DD step 32623499 load imb.: force 19.7% Step Time Lambda 32623500 652470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07512e+03 1.22653e+04 2.76647e+01 5.65471e+01 -9.06880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45069e+04 -1.53031e+04 -1.25073e+05 3.17902e+04 -9.32832e+04 Temperature Pressure (bar) Constr. rmsd 3.04088e+02 -3.03970e+01 2.00062e-04 DD step 32623999 load imb.: force 19.3% Step Time Lambda 32624000 652480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94134e+03 1.21971e+04 3.61554e+01 8.10245e+01 -9.07976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45820e+04 -1.51616e+04 -1.25286e+05 3.17475e+04 -9.35382e+04 Temperature Pressure (bar) Constr. rmsd 3.03680e+02 4.35183e+01 1.99076e-04 DD step 32624499 load imb.: force 20.2% Step Time Lambda 32624500 652490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87753e+03 1.21750e+04 4.23278e+01 5.66620e+01 -9.05194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43066e+04 -1.52027e+04 -1.24877e+05 3.16982e+04 -9.31789e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 -2.71036e+01 1.93197e-04 DD step 32624999 load imb.: force 18.3% Step Time Lambda 32625000 652500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86239e+03 1.20381e+04 3.60770e+01 5.84977e+01 -9.12308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48977e+04 -1.52594e+04 -1.26393e+05 3.08990e+04 -9.54938e+04 Temperature Pressure (bar) Constr. rmsd 2.95564e+02 -1.44397e+01 1.84907e-04 DD step 32625499 load imb.: force 20.1% Step Time Lambda 32625500 652510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11637e+03 1.20001e+04 5.22930e+01 6.27031e+01 -9.11558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41152e+04 -1.52025e+04 -1.25242e+05 3.15799e+04 -9.36620e+04 Temperature Pressure (bar) Constr. rmsd 3.02078e+02 4.76488e+00 1.99978e-04 DD step 32625999 load imb.: force 19.1% Step Time Lambda 32626000 652520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83840e+03 1.20255e+04 4.95494e+01 7.54777e+01 -9.13520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40976e+04 -1.50748e+04 -1.25536e+05 3.15239e+04 -9.40117e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 -1.22708e+01 1.93305e-04 DD step 32626499 load imb.: force 19.9% Step Time Lambda 32626500 652530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01551e+03 1.22675e+04 5.47229e+01 9.01103e+01 -9.14688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51887e+04 -1.52887e+04 -1.26518e+05 3.17557e+04 -9.47627e+04 Temperature Pressure (bar) Constr. rmsd 3.03759e+02 -1.17049e+01 2.05874e-04 DD step 32626999 load imb.: force 18.9% Step Time Lambda 32627000 652540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12801e+03 1.26331e+04 2.85389e+01 7.39902e+01 -9.08930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53037e+04 -1.54559e+04 -1.25789e+05 3.20881e+04 -9.37008e+04 Temperature Pressure (bar) Constr. rmsd 3.06938e+02 -4.17739e+01 2.15690e-04 DD step 32627499 load imb.: force 21.6% Step Time Lambda 32627500 652550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06231e+03 1.23942e+04 4.88181e+01 6.54727e+01 -9.14454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43971e+04 -1.52812e+04 -1.25553e+05 3.16125e+04 -9.39403e+04 Temperature Pressure (bar) Constr. rmsd 3.02389e+02 -1.24541e+01 1.97508e-04 DD step 32627999 load imb.: force 18.4% Step Time Lambda 32628000 652560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03374e+03 1.21256e+04 3.33489e+01 4.63205e+01 -9.07959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50108e+04 -1.52813e+04 -1.25849e+05 3.19403e+04 -9.39088e+04 Temperature Pressure (bar) Constr. rmsd 3.05525e+02 2.51871e-01 2.07590e-04 DD step 32628499 load imb.: force 20.1% Step Time Lambda 32628500 652570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02007e+03 1.23218e+04 4.35022e+01 5.06538e+01 -9.11378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51657e+04 -1.54172e+04 -1.26285e+05 3.12856e+04 -9.49991e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 7.05519e+01 1.83582e-04 DD step 32628999 load imb.: force 18.2% Step Time Lambda 32629000 652580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05006e+03 1.23614e+04 3.54952e+01 7.06588e+01 -9.10831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43084e+04 -1.52568e+04 -1.25131e+05 3.19622e+04 -9.31686e+04 Temperature Pressure (bar) Constr. rmsd 3.05734e+02 2.48433e+01 1.93219e-04 DD step 32629499 load imb.: force 18.9% Step Time Lambda 32629500 652590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17367e+03 1.18993e+04 5.39720e+01 5.22277e+01 -9.17706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43278e+04 -1.53170e+04 -1.26236e+05 3.13448e+04 -9.48914e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 -1.70047e+01 1.83973e-04 DD step 32629999 load imb.: force 17.6% Step Time Lambda 32630000 652600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96267e+03 1.22964e+04 2.92166e+01 5.06591e+01 -9.13248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51424e+04 -1.54634e+04 -1.26592e+05 3.10232e+04 -9.55684e+04 Temperature Pressure (bar) Constr. rmsd 2.96752e+02 -2.42630e+01 1.99337e-04 DD step 32630499 load imb.: force 20.6% Step Time Lambda 32630500 652610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23335e+03 1.21776e+04 4.07583e+01 4.87491e+01 -9.10362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49170e+04 -1.53915e+04 -1.25844e+05 3.11709e+04 -9.46734e+04 Temperature Pressure (bar) Constr. rmsd 2.98165e+02 3.18916e+00 2.01468e-04 DD step 32630999 load imb.: force 20.1% Step Time Lambda 32631000 652620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19842e+03 1.24612e+04 5.86153e+01 5.88535e+01 -9.14648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54940e+04 -1.55041e+04 -1.26686e+05 3.12474e+04 -9.54384e+04 Temperature Pressure (bar) Constr. rmsd 2.98896e+02 8.90817e+01 1.97956e-04 DD step 32631499 load imb.: force 20.8% Step Time Lambda 32631500 652630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09693e+03 1.21780e+04 4.84219e+01 6.53756e+01 -9.10428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52517e+04 -1.52279e+04 -1.26134e+05 3.09848e+04 -9.51487e+04 Temperature Pressure (bar) Constr. rmsd 2.96385e+02 -2.91114e+00 1.86252e-04 DD step 32631999 load imb.: force 17.4% Step Time Lambda 32632000 652640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18854e+03 1.23134e+04 2.87209e+01 6.71756e+01 -9.12169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50870e+04 -1.53481e+04 -1.26054e+05 3.07863e+04 -9.52679e+04 Temperature Pressure (bar) Constr. rmsd 2.94486e+02 9.40726e+01 2.02305e-04 DD step 32632499 load imb.: force 19.0% Step Time Lambda 32632500 652650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00194e+03 1.20813e+04 3.88914e+01 6.42256e+01 -9.13409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45259e+04 -1.51578e+04 -1.25838e+05 3.13145e+04 -9.45237e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 -4.61258e+01 2.02473e-04 DD step 32632999 load imb.: force 20.0% Step Time Lambda 32633000 652660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17222e+03 1.21935e+04 3.64366e+01 3.44703e+01 -9.15061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53277e+04 -1.53030e+04 -1.26700e+05 3.12099e+04 -9.54902e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 -2.68448e+01 1.97471e-04 DD step 32633499 load imb.: force 20.5% Step Time Lambda 32633500 652670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08707e+03 1.22143e+04 2.85731e+01 6.88053e+01 -9.10171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52090e+04 -1.52376e+04 -1.26065e+05 3.16210e+04 -9.44438e+04 Temperature Pressure (bar) Constr. rmsd 3.02471e+02 3.71756e-01 2.01881e-04 DD step 32633999 load imb.: force 16.5% Step Time Lambda 32634000 652680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06194e+03 1.22039e+04 5.10735e+01 3.99130e+01 -9.14856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46489e+04 -1.52094e+04 -1.25987e+05 3.13080e+04 -9.46791e+04 Temperature Pressure (bar) Constr. rmsd 2.99476e+02 -2.04605e+01 1.85507e-04 DD step 32634499 load imb.: force 19.1% Step Time Lambda 32634500 652690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08537e+03 1.22256e+04 3.50230e+01 6.32290e+01 -9.08720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44202e+04 -1.52573e+04 -1.25140e+05 3.16685e+04 -9.34719e+04 Temperature Pressure (bar) Constr. rmsd 3.02924e+02 5.77908e+01 1.98952e-04 DD step 32634999 load imb.: force 18.1% Step Time Lambda 32635000 652700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06334e+03 1.22597e+04 3.49329e+01 5.66193e+01 -9.09075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50654e+04 -1.52142e+04 -1.25773e+05 3.16028e+04 -9.41698e+04 Temperature Pressure (bar) Constr. rmsd 3.02296e+02 -5.88995e+01 1.91411e-04 DD step 32635499 load imb.: force 17.4% Step Time Lambda 32635500 652710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21548e+03 1.21353e+04 3.92287e+01 4.65775e+01 -9.10093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47109e+04 -1.52869e+04 -1.25571e+05 3.17011e+04 -9.38695e+04 Temperature Pressure (bar) Constr. rmsd 3.03236e+02 5.07620e+01 2.00908e-04 DD step 32635999 load imb.: force 18.1% Step Time Lambda 32636000 652720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96188e+03 1.23469e+04 5.47504e+01 4.36477e+01 -9.08140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49105e+04 -1.53508e+04 -1.25668e+05 3.14814e+04 -9.41868e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 1.06974e+00 1.91514e-04 DD step 32636499 load imb.: force 20.2% Step Time Lambda 32636500 652730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27516e+03 1.22470e+04 4.67696e+01 5.05103e+01 -9.16598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45260e+04 -1.52809e+04 -1.25847e+05 3.09061e+04 -9.49411e+04 Temperature Pressure (bar) Constr. rmsd 2.95632e+02 -2.49868e+01 2.10417e-04 DD step 32636999 load imb.: force 18.9% Step Time Lambda 32637000 652740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02446e+03 1.22310e+04 2.46245e+01 6.43088e+01 -9.11462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52695e+04 -1.52106e+04 -1.26282e+05 3.11167e+04 -9.51651e+04 Temperature Pressure (bar) Constr. rmsd 2.97647e+02 1.23506e+01 1.98437e-04 DD step 32637499 load imb.: force 20.6% Step Time Lambda 32637500 652750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20484e+03 1.21941e+04 4.02692e+01 4.30235e+01 -9.02961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46187e+04 -1.52597e+04 -1.24692e+05 3.15014e+04 -9.31909e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 -1.43925e+02 1.98034e-04 DD step 32637999 load imb.: force 19.1% Step Time Lambda 32638000 652760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12925e+03 1.24628e+04 4.74497e+01 6.87746e+01 -9.13376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54034e+04 -1.53866e+04 -1.26419e+05 3.14084e+04 -9.50110e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 -8.45514e+01 1.89375e-04 DD step 32638499 load imb.: force 20.3% Step Time Lambda 32638500 652770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27034e+03 1.23156e+04 4.64246e+01 7.21631e+01 -9.19584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51390e+04 -1.53068e+04 -1.26700e+05 3.11429e+04 -9.55569e+04 Temperature Pressure (bar) Constr. rmsd 2.97897e+02 5.90929e+01 1.90844e-04 DD step 32638999 load imb.: force 17.7% Step Time Lambda 32639000 652780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01285e+03 1.23580e+04 3.75366e+01 8.54124e+01 -9.13323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.53311e+04 -1.25907e+05 3.13347e+04 -9.45723e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 -1.10982e+02 1.95918e-04 DD step 32639499 load imb.: force 18.8% Step Time Lambda 32639500 652790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10442e+03 1.25014e+04 2.19696e+01 6.45691e+01 -9.10157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56345e+04 -1.53402e+04 -1.26298e+05 3.14963e+04 -9.48017e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 6.91075e+01 1.96891e-04 DD step 32639999 load imb.: force 20.6% Step Time Lambda 32640000 652800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10172e+03 1.20847e+04 3.94009e+01 5.01262e+01 -9.08045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49543e+04 -1.53036e+04 -1.25786e+05 3.10209e+04 -9.47655e+04 Temperature Pressure (bar) Constr. rmsd 2.96730e+02 -4.71804e+01 1.87863e-04 DD step 32640499 load imb.: force 19.7% Step Time Lambda 32640500 652810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94106e+03 1.21727e+04 4.74161e+01 6.37549e+01 -9.12074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51006e+04 -1.51839e+04 -1.26267e+05 3.14546e+04 -9.48124e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 1.34424e+02 2.15911e-04 DD step 32640999 load imb.: force 19.9% Step Time Lambda 32641000 652820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19968e+03 1.21034e+04 4.73813e+01 6.26054e+01 -9.13608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44096e+04 -1.52437e+04 -1.25601e+05 3.12835e+04 -9.43176e+04 Temperature Pressure (bar) Constr. rmsd 2.99242e+02 -3.13058e+01 2.05818e-04 DD step 32641499 load imb.: force 20.0% Step Time Lambda 32641500 652830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03505e+03 1.21878e+04 3.26676e+01 7.00791e+01 -9.07594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39937e+04 -1.51188e+04 -1.24546e+05 3.17020e+04 -9.28443e+04 Temperature Pressure (bar) Constr. rmsd 3.03245e+02 4.18747e+01 2.00611e-04 DD step 32641999 load imb.: force 17.7% Step Time Lambda 32642000 652840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97827e+03 1.20815e+04 5.36803e+01 4.62027e+01 -9.11473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47591e+04 -1.51861e+04 -1.25933e+05 3.12100e+04 -9.47227e+04 Temperature Pressure (bar) Constr. rmsd 2.98539e+02 4.74127e+01 1.96046e-04 DD step 32642499 load imb.: force 18.2% Step Time Lambda 32642500 652850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98686e+03 1.20789e+04 4.04046e+01 5.40283e+01 -9.07262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36738e+04 -1.49968e+04 -1.24237e+05 3.15867e+04 -9.26498e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 -5.20329e+01 1.90769e-04 DD step 32642999 load imb.: force 18.6% Step Time Lambda 32643000 652860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98245e+03 1.22101e+04 3.89945e+01 6.06581e+01 -9.07578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49372e+04 -1.52714e+04 -1.25674e+05 3.10445e+04 -9.46296e+04 Temperature Pressure (bar) Constr. rmsd 2.96956e+02 -5.09602e+01 1.81895e-04 DD step 32643499 load imb.: force 19.5% Step Time Lambda 32643500 652870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88548e+03 1.22591e+04 4.31722e+01 5.84529e+01 -9.10142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49072e+04 -1.51923e+04 -1.25867e+05 3.11532e+04 -9.47143e+04 Temperature Pressure (bar) Constr. rmsd 2.97995e+02 -2.33049e+01 2.12261e-04 DD step 32643999 load imb.: force 20.7% Step Time Lambda 32644000 652880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85776e+03 1.23288e+04 4.18290e+01 6.06671e+01 -9.16734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51701e+04 -1.51489e+04 -1.26703e+05 3.11673e+04 -9.55360e+04 Temperature Pressure (bar) Constr. rmsd 2.98131e+02 -3.64989e+00 1.93023e-04 DD step 32644499 load imb.: force 18.5% Step Time Lambda 32644500 652890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10060e+03 1.20248e+04 6.30821e+01 6.63231e+01 -9.06671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43302e+04 -1.51959e+04 -1.24938e+05 3.07936e+04 -9.41448e+04 Temperature Pressure (bar) Constr. rmsd 2.94556e+02 7.86294e+01 1.97129e-04 DD step 32644999 load imb.: force 20.8% Step Time Lambda 32645000 652900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16227e+03 1.22688e+04 6.69065e+01 6.10480e+01 -9.16000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45668e+04 -1.52144e+04 -1.25822e+05 3.16957e+04 -9.41266e+04 Temperature Pressure (bar) Constr. rmsd 3.03185e+02 -1.80367e+01 1.92592e-04 DD step 32645499 load imb.: force 19.6% Step Time Lambda 32645500 652910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07884e+03 1.23398e+04 5.55080e+01 8.22190e+01 -9.15665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49958e+04 -1.52756e+04 -1.26282e+05 3.15778e+04 -9.47037e+04 Temperature Pressure (bar) Constr. rmsd 3.02057e+02 -2.46313e+01 2.01403e-04 DD step 32645999 load imb.: force 18.9% Step Time Lambda 32646000 652920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89000e+03 1.21368e+04 4.25404e+01 4.59084e+01 -9.13646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45390e+04 -1.51897e+04 -1.25978e+05 3.08749e+04 -9.51031e+04 Temperature Pressure (bar) Constr. rmsd 2.95333e+02 -1.03258e+02 1.89265e-04 DD step 32646499 load imb.: force 17.2% Step Time Lambda 32646500 652930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10731e+03 1.22967e+04 4.68610e+01 5.56093e+01 -9.13065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51420e+04 -1.53262e+04 -1.26268e+05 3.17175e+04 -9.45507e+04 Temperature Pressure (bar) Constr. rmsd 3.03393e+02 -3.21222e+01 2.12717e-04 DD step 32646999 load imb.: force 24.2% Step Time Lambda 32647000 652940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04458e+03 1.24180e+04 5.29414e+01 7.10739e+01 -9.05646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53955e+04 -1.53228e+04 -1.25696e+05 3.15577e+04 -9.41386e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 7.73054e+01 1.87547e-04 DD step 32647499 load imb.: force 19.8% Step Time Lambda 32647500 652950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07286e+03 1.24227e+04 3.32201e+01 4.84090e+01 -9.11639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55313e+04 -1.54187e+04 -1.26537e+05 3.15228e+04 -9.50139e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 1.19199e+02 1.96687e-04 DD step 32647999 load imb.: force 19.2% Step Time Lambda 32648000 652960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04254e+03 1.23834e+04 5.58421e+01 6.70780e+01 -9.14321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52628e+04 -1.52023e+04 -1.26348e+05 3.08937e+04 -9.54548e+04 Temperature Pressure (bar) Constr. rmsd 2.95513e+02 -8.30065e+01 1.94400e-04 DD step 32648499 load imb.: force 20.8% Step Time Lambda 32648500 652970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22319e+03 1.22371e+04 4.36119e+01 7.71907e+01 -9.14069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46685e+04 -1.52648e+04 -1.25759e+05 3.12699e+04 -9.44891e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 1.41589e+01 1.92422e-04 DD step 32648999 load imb.: force 23.7% Step Time Lambda 32649000 652980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07572e+03 1.23057e+04 1.85698e+01 6.28572e+01 -9.06997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50959e+04 -1.53546e+04 -1.25687e+05 3.11497e+04 -9.45377e+04 Temperature Pressure (bar) Constr. rmsd 2.97962e+02 -4.63703e+01 1.85921e-04 DD step 32649499 load imb.: force 17.8% Step Time Lambda 32649500 652990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93537e+03 1.25591e+04 3.63931e+01 6.68769e+01 -9.08899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52014e+04 -1.53497e+04 -1.25843e+05 3.13950e+04 -9.44482e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 1.63193e+02 1.94884e-04 DD step 32649999 load imb.: force 18.3% Step Time Lambda 32650000 653000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00724e+03 1.23432e+04 3.39045e+01 5.94573e+01 -9.08029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50493e+04 -1.52448e+04 -1.25653e+05 3.10857e+04 -9.45675e+04 Temperature Pressure (bar) Constr. rmsd 2.97350e+02 5.57139e+01 1.95792e-04 DD step 32650499 load imb.: force 20.5% Step Time Lambda 32650500 653010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26845e+03 1.24662e+04 2.65241e+01 6.74695e+01 -9.10648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53165e+04 -1.53910e+04 -1.25944e+05 3.12685e+04 -9.46752e+04 Temperature Pressure (bar) Constr. rmsd 2.99098e+02 1.64483e+01 1.86104e-04 DD step 32650999 load imb.: force 19.6% Step Time Lambda 32651000 653020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90085e+03 1.23823e+04 4.04346e+01 9.03235e+01 -9.05402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46528e+04 -1.51946e+04 -1.24974e+05 3.12110e+04 -9.37627e+04 Temperature Pressure (bar) Constr. rmsd 2.98549e+02 2.27695e+01 1.87665e-04 DD step 32651499 load imb.: force 17.1% Step Time Lambda 32651500 653030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06208e+03 1.23255e+04 3.99161e+01 6.18740e+01 -9.07881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49274e+04 -1.52211e+04 -1.25447e+05 3.16885e+04 -9.37587e+04 Temperature Pressure (bar) Constr. rmsd 3.03116e+02 -3.53959e+01 2.00547e-04 DD step 32651999 load imb.: force 20.1% Step Time Lambda 32652000 653040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15120e+03 1.23278e+04 3.90189e+01 7.81485e+01 -9.13489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46406e+04 -1.53290e+04 -1.25722e+05 3.09945e+04 -9.47277e+04 Temperature Pressure (bar) Constr. rmsd 2.96477e+02 -7.47746e+01 1.99615e-04 DD step 32652499 load imb.: force 18.6% Step Time Lambda 32652500 653050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12349e+03 1.22209e+04 3.71668e+01 6.86848e+01 -9.07946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52390e+04 -1.52459e+04 -1.25829e+05 3.12632e+04 -9.45660e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 6.02967e+01 1.86796e-04 DD step 32652999 load imb.: force 21.4% Step Time Lambda 32653000 653060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09270e+03 1.22205e+04 3.64691e+01 5.45100e+01 -9.12807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51043e+04 -1.52400e+04 -1.26221e+05 3.14863e+04 -9.47344e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 -4.71109e+00 1.99385e-04 DD step 32653499 load imb.: force 21.0% Step Time Lambda 32653500 653070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10098e+03 1.22170e+04 4.15439e+01 6.56596e+01 -9.07828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55139e+04 -1.53439e+04 -1.26215e+05 3.12772e+04 -9.49382e+04 Temperature Pressure (bar) Constr. rmsd 2.99181e+02 5.72159e+01 2.01679e-04 DD step 32653999 load imb.: force 19.6% Step Time Lambda 32654000 653080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07631e+03 1.24344e+04 4.16895e+01 5.23790e+01 -9.07269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59248e+04 -1.53602e+04 -1.26407e+05 3.12492e+04 -9.51578e+04 Temperature Pressure (bar) Constr. rmsd 2.98914e+02 -1.09409e+01 1.84543e-04 DD step 32654499 load imb.: force 20.4% Step Time Lambda 32654500 653090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90680e+03 1.22444e+04 3.26139e+01 7.86266e+01 -9.14493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47981e+04 -1.52646e+04 -1.26250e+05 3.14249e+04 -9.48248e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 -1.86585e+01 2.01288e-04 DD step 32654999 load imb.: force 18.8% Step Time Lambda 32655000 653100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97741e+03 1.22280e+04 4.26410e+01 5.19132e+01 -9.11843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54578e+04 -1.53231e+04 -1.26665e+05 3.16021e+04 -9.50631e+04 Temperature Pressure (bar) Constr. rmsd 3.02290e+02 8.72157e+01 2.01900e-04 DD step 32655499 load imb.: force 19.5% Step Time Lambda 32655500 653110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21526e+03 1.24270e+04 3.15711e+01 7.46237e+01 -9.13844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52351e+04 -1.53751e+04 -1.26246e+05 3.16633e+04 -9.45829e+04 Temperature Pressure (bar) Constr. rmsd 3.02875e+02 1.23160e+01 1.98586e-04 DD step 32655999 load imb.: force 19.6% Step Time Lambda 32656000 653120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10457e+03 1.23051e+04 3.27175e+01 5.35255e+01 -9.09848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52439e+04 -1.52906e+04 -1.26023e+05 3.14892e+04 -9.45342e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 3.65482e+01 1.99133e-04 DD step 32656499 load imb.: force 19.2% Step Time Lambda 32656500 653130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20882e+03 1.22867e+04 2.91223e+01 1.00946e+02 -9.16266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49526e+04 -1.52936e+04 -1.26247e+05 3.17210e+04 -9.45262e+04 Temperature Pressure (bar) Constr. rmsd 3.03427e+02 -6.76548e+01 2.01655e-04 DD step 32656999 load imb.: force 18.6% Step Time Lambda 32657000 653140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17127e+03 1.21849e+04 3.44739e+01 5.75573e+01 -9.09019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46653e+04 -1.51239e+04 -1.25243e+05 3.19250e+04 -9.33179e+04 Temperature Pressure (bar) Constr. rmsd 3.05378e+02 1.03218e+01 1.92005e-04 DD step 32657499 load imb.: force 15.9% Step Time Lambda 32657500 653150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28843e+03 1.22255e+04 4.86722e+01 8.50269e+01 -9.01857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55078e+04 -1.55029e+04 -1.25549e+05 3.16614e+04 -9.38874e+04 Temperature Pressure (bar) Constr. rmsd 3.02857e+02 1.41497e+02 2.01651e-04 DD step 32657999 load imb.: force 19.0% Step Time Lambda 32658000 653160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06969e+03 1.21599e+04 3.64393e+01 5.06631e+01 -9.15655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44172e+04 -1.50922e+04 -1.25758e+05 3.11464e+04 -9.46117e+04 Temperature Pressure (bar) Constr. rmsd 2.97931e+02 3.62901e+01 1.84983e-04 DD step 32658499 load imb.: force 17.8% Step Time Lambda 32658500 653170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26830e+03 1.23304e+04 3.36801e+01 5.91330e+01 -9.11559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52771e+04 -1.54238e+04 -1.26165e+05 3.13344e+04 -9.48309e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 7.10249e+01 1.88731e-04 DD step 32658999 load imb.: force 18.2% Step Time Lambda 32659000 653180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15157e+03 1.22644e+04 5.13427e+01 5.55171e+01 -9.13100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52647e+04 -1.51292e+04 -1.26181e+05 3.10745e+04 -9.51066e+04 Temperature Pressure (bar) Constr. rmsd 2.97243e+02 9.50069e+01 1.95331e-04 DD step 32659499 load imb.: force 17.9% Step Time Lambda 32659500 653190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11798e+03 1.23658e+04 2.91633e+01 5.22209e+01 -9.06608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49895e+04 -1.53535e+04 -1.25439e+05 3.12702e+04 -9.41684e+04 Temperature Pressure (bar) Constr. rmsd 2.99114e+02 7.40437e+01 1.96415e-04 DD step 32659999 load imb.: force 19.2% Step Time Lambda 32660000 653200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02640e+03 1.23655e+04 5.11883e+01 7.06891e+01 -9.11608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45919e+04 -1.50812e+04 -1.25320e+05 3.17745e+04 -9.35456e+04 Temperature Pressure (bar) Constr. rmsd 3.03939e+02 5.77509e+01 2.09013e-04 DD step 32660499 load imb.: force 18.7% Step Time Lambda 32660500 653210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14804e+03 1.23066e+04 5.77778e+01 7.42937e+01 -9.12525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55176e+04 -1.52591e+04 -1.26442e+05 3.15364e+04 -9.49061e+04 Temperature Pressure (bar) Constr. rmsd 3.01661e+02 7.27931e+01 1.99444e-04 DD step 32660999 load imb.: force 18.9% Step Time Lambda 32661000 653220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21958e+03 1.22501e+04 3.69896e+01 8.69650e+01 -9.10954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44696e+04 -1.52535e+04 -1.25225e+05 3.08834e+04 -9.43415e+04 Temperature Pressure (bar) Constr. rmsd 2.95415e+02 3.22662e+01 1.87185e-04 DD step 32661499 load imb.: force 17.3% Step Time Lambda 32661500 653230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95877e+03 1.22715e+04 4.01586e+01 6.07583e+01 -9.03307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49954e+04 -1.52224e+04 -1.25217e+05 3.11324e+04 -9.40850e+04 Temperature Pressure (bar) Constr. rmsd 2.97796e+02 2.96958e+01 1.99150e-04 DD step 32661999 load imb.: force 18.3% Step Time Lambda 32662000 653240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13439e+03 1.23065e+04 4.46359e+01 5.44280e+01 -9.15019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45691e+04 -1.53465e+04 -1.25878e+05 3.12866e+04 -9.45910e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 -9.21973e+01 1.93956e-04 DD step 32662499 load imb.: force 19.9% Step Time Lambda 32662500 653250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19658e+03 1.25802e+04 3.97623e+01 7.54260e+01 -9.10042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57728e+04 -1.55520e+04 -1.26437e+05 3.11110e+04 -9.53261e+04 Temperature Pressure (bar) Constr. rmsd 2.97592e+02 -4.01462e+01 1.88459e-04 DD step 32662999 load imb.: force 17.8% Step Time Lambda 32663000 653260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17809e+03 1.22693e+04 3.67255e+01 6.40607e+01 -9.12064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48549e+04 -1.53515e+04 -1.25865e+05 3.11946e+04 -9.46700e+04 Temperature Pressure (bar) Constr. rmsd 2.98392e+02 -3.92900e+01 1.91139e-04 DD step 32663499 load imb.: force 18.9% Step Time Lambda 32663500 653270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97052e+03 1.22798e+04 3.49628e+01 5.60078e+01 -9.10767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50854e+04 -1.51663e+04 -1.25987e+05 3.10323e+04 -9.49549e+04 Temperature Pressure (bar) Constr. rmsd 2.96839e+02 -2.40377e+01 1.94209e-04 DD step 32663999 load imb.: force 18.9% Step Time Lambda 32664000 653280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96633e+03 1.21845e+04 4.08286e+01 7.26774e+01 -9.13532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49644e+04 -1.51406e+04 -1.26194e+05 3.14813e+04 -9.47127e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 5.36418e+00 1.93617e-04 DD step 32664499 load imb.: force 20.4% Step Time Lambda 32664500 653290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93669e+03 1.22758e+04 2.90199e+01 8.60779e+01 -9.14657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46679e+04 -1.52631e+04 -1.26069e+05 3.16068e+04 -9.44623e+04 Temperature Pressure (bar) Constr. rmsd 3.02334e+02 -3.55488e+01 2.00640e-04 DD step 32664999 load imb.: force 18.6% Step Time Lambda 32665000 653300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15975e+03 1.23943e+04 4.15689e+01 5.55932e+01 -9.08622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48537e+04 -1.52847e+04 -1.25349e+05 3.10943e+04 -9.42551e+04 Temperature Pressure (bar) Constr. rmsd 2.97432e+02 -4.17848e+01 2.07222e-04 DD step 32665499 load imb.: force 20.6% Step Time Lambda 32665500 653310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10750e+03 1.24105e+04 3.28741e+01 5.67109e+01 -9.11601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48347e+04 -1.53953e+04 -1.25782e+05 3.09385e+04 -9.48440e+04 Temperature Pressure (bar) Constr. rmsd 2.95942e+02 -4.59808e+01 2.09548e-04 DD step 32665999 load imb.: force 20.5% Step Time Lambda 32666000 653320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89992e+03 1.22413e+04 3.35637e+01 6.28591e+01 -9.07676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49033e+04 -1.52181e+04 -1.25651e+05 3.14384e+04 -9.42130e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 -6.04999e+01 1.86252e-04 DD step 32666499 load imb.: force 18.2% Step Time Lambda 32666500 653330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07967e+03 1.22764e+04 3.61712e+01 6.51926e+01 -9.05004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49846e+04 -1.53300e+04 -1.25358e+05 3.14663e+04 -9.38912e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 -6.38364e+01 2.01594e-04 DD step 32666999 load imb.: force 20.3% Step Time Lambda 32667000 653340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09439e+03 1.23768e+04 3.52761e+01 6.22355e+01 -9.09526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52899e+04 -1.52941e+04 -1.25968e+05 3.14218e+04 -9.45462e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 3.44843e+01 1.89255e-04 DD step 32667499 load imb.: force 19.8% Step Time Lambda 32667500 653350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15601e+03 1.21685e+04 4.51794e+01 5.18127e+01 -9.06595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49565e+04 -1.53715e+04 -1.25566e+05 3.09784e+04 -9.45875e+04 Temperature Pressure (bar) Constr. rmsd 2.96324e+02 9.26131e+01 1.93451e-04 DD step 32667999 load imb.: force 18.6% Step Time Lambda 32668000 653360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03119e+03 1.21950e+04 2.95198e+01 5.77865e+01 -9.12081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52147e+04 -1.51244e+04 -1.26234e+05 3.16529e+04 -9.45808e+04 Temperature Pressure (bar) Constr. rmsd 3.02775e+02 9.73707e+01 1.91261e-04 DD step 32668499 load imb.: force 19.2% Step Time Lambda 32668500 653370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02510e+03 1.22811e+04 4.15407e+01 6.03522e+01 -9.07732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45488e+04 -1.52723e+04 -1.25186e+05 3.15481e+04 -9.36381e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 -7.07493e+01 1.99033e-04 DD step 32668999 load imb.: force 21.0% Step Time Lambda 32669000 653380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05592e+03 1.23348e+04 5.31841e+01 5.74294e+01 -9.09370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54988e+04 -1.53191e+04 -1.26254e+05 3.15462e+04 -9.47073e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 9.82886e+01 2.03548e-04 DD step 32669499 load imb.: force 16.9% Step Time Lambda 32669500 653390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01208e+03 1.21771e+04 3.60352e+01 6.06107e+01 -9.15501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51556e+04 -1.52540e+04 -1.26674e+05 3.14155e+04 -9.52583e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 3.67038e+01 1.98570e-04 DD step 32669999 load imb.: force 24.2% Step Time Lambda 32670000 653400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86964e+03 1.21966e+04 3.70382e+01 4.91272e+01 -9.08267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43545e+04 -1.52733e+04 -1.25302e+05 3.12745e+04 -9.40276e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 -7.73052e+01 1.95298e-04 DD step 32670499 load imb.: force 18.6% Step Time Lambda 32670500 653410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13479e+03 1.22415e+04 3.46653e+01 5.35938e+01 -9.11130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46425e+04 -1.51861e+04 -1.25477e+05 3.09354e+04 -9.45417e+04 Temperature Pressure (bar) Constr. rmsd 2.95912e+02 1.17355e+02 1.91732e-04 DD step 32670999 load imb.: force 19.7% Step Time Lambda 32671000 653420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09826e+03 1.24772e+04 3.75485e+01 4.70160e+01 -9.08672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55093e+04 -1.54096e+04 -1.26126e+05 3.12122e+04 -9.49139e+04 Temperature Pressure (bar) Constr. rmsd 2.98560e+02 3.10966e+01 1.97025e-04 DD step 32671499 load imb.: force 20.2% Step Time Lambda 32671500 653430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10624e+03 1.22316e+04 6.03187e+01 5.63274e+01 -9.10258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49517e+04 -1.52645e+04 -1.25788e+05 3.12838e+04 -9.45038e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 7.56803e+01 1.98624e-04 DD step 32671999 load imb.: force 21.3% Step Time Lambda 32672000 653440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19064e+03 1.22265e+04 4.45802e+01 6.60814e+01 -9.10697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51575e+04 -1.53450e+04 -1.26044e+05 3.17058e+04 -9.43386e+04 Temperature Pressure (bar) Constr. rmsd 3.03282e+02 -1.69099e+01 1.99841e-04 DD step 32672499 load imb.: force 18.4% Step Time Lambda 32672500 653450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18345e+03 1.23132e+04 6.42919e+01 8.43220e+01 -9.09342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49771e+04 -1.53191e+04 -1.25585e+05 3.14154e+04 -9.41697e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 1.10289e+01 1.87431e-04 DD step 32672999 load imb.: force 18.2% Step Time Lambda 32673000 653460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27520e+03 1.21425e+04 3.38676e+01 6.32384e+01 -9.09147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50827e+04 -1.53140e+04 -1.25797e+05 3.14318e+04 -9.43648e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 4.65474e+01 1.83197e-04 DD step 32673499 load imb.: force 20.1% Step Time Lambda 32673500 653470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93217e+03 1.21325e+04 5.08684e+01 6.38936e+01 -9.15104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47201e+04 -1.52047e+04 -1.26256e+05 3.14119e+04 -9.48439e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 -1.42296e+01 1.95230e-04 DD step 32673999 load imb.: force 20.1% Step Time Lambda 32674000 653480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98731e+03 1.20688e+04 3.11755e+01 6.84504e+01 -9.11309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49498e+04 -1.52779e+04 -1.26203e+05 3.10288e+04 -9.51740e+04 Temperature Pressure (bar) Constr. rmsd 2.96806e+02 3.79763e+01 1.97514e-04 DD step 32674499 load imb.: force 18.3% Step Time Lambda 32674500 653490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39563e+03 1.22128e+04 3.50070e+01 5.50730e+01 -9.18401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44916e+04 -1.52041e+04 -1.25837e+05 3.10805e+04 -9.47568e+04 Temperature Pressure (bar) Constr. rmsd 2.97300e+02 -6.36461e+01 1.96929e-04 DD step 32674999 load imb.: force 18.0% Step Time Lambda 32675000 653500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08607e+03 1.20192e+04 6.31718e+01 8.94125e+01 -9.12857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49209e+04 -1.51846e+04 -1.26133e+05 3.12403e+04 -9.48931e+04 Temperature Pressure (bar) Constr. rmsd 2.98829e+02 7.58393e+01 1.94649e-04 DD step 32675499 load imb.: force 18.1% Step Time Lambda 32675500 653510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93673e+03 1.23494e+04 4.71366e+01 7.09609e+01 -9.06478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51045e+04 -1.51505e+04 -1.25498e+05 3.17579e+04 -9.37406e+04 Temperature Pressure (bar) Constr. rmsd 3.03779e+02 5.25709e+01 2.01075e-04 DD step 32675999 load imb.: force 18.8% Step Time Lambda 32676000 653520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18995e+03 1.21605e+04 2.56553e+01 6.52386e+01 -9.14458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.51711e+04 -1.25537e+05 3.15367e+04 -9.40004e+04 Temperature Pressure (bar) Constr. rmsd 3.01664e+02 -1.13039e+02 2.06120e-04 DD step 32676499 load imb.: force 19.5% Step Time Lambda 32676500 653530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90530e+03 1.22396e+04 3.78727e+01 5.81530e+01 -9.14932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46117e+04 -1.53396e+04 -1.26203e+05 3.12763e+04 -9.49272e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 -7.53872e+01 2.06630e-04 DD step 32676999 load imb.: force 20.1% Step Time Lambda 32677000 653540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02244e+03 1.21627e+04 2.65447e+01 5.78436e+01 -9.13774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44302e+04 -1.51708e+04 -1.25709e+05 3.16554e+04 -9.40535e+04 Temperature Pressure (bar) Constr. rmsd 3.02799e+02 7.22433e+01 2.07790e-04 DD step 32677499 load imb.: force 17.4% Step Time Lambda 32677500 653550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01616e+03 1.23706e+04 6.13347e+01 6.65739e+01 -9.07424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54326e+04 -1.54301e+04 -1.26091e+05 3.11669e+04 -9.49237e+04 Temperature Pressure (bar) Constr. rmsd 2.98126e+02 4.40553e+01 2.04508e-04 DD step 32677999 load imb.: force 18.0% Step Time Lambda 32678000 653560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03150e+03 1.22207e+04 3.48571e+01 6.29734e+01 -9.12854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48898e+04 -1.53089e+04 -1.26134e+05 3.18084e+04 -9.43256e+04 Temperature Pressure (bar) Constr. rmsd 3.04263e+02 -5.56632e+01 2.04065e-04 DD step 32678499 load imb.: force 19.3% Step Time Lambda 32678500 653570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97986e+03 1.24627e+04 3.54768e+01 6.07333e+01 -9.09612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50759e+04 -1.52557e+04 -1.25754e+05 3.17159e+04 -9.40382e+04 Temperature Pressure (bar) Constr. rmsd 3.03378e+02 3.18813e+01 1.93977e-04 DD step 32678999 load imb.: force 19.7% Step Time Lambda 32679000 653580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00466e+03 1.22365e+04 3.33470e+01 6.92699e+01 -9.10196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50968e+04 -1.51244e+04 -1.25897e+05 3.18343e+04 -9.40626e+04 Temperature Pressure (bar) Constr. rmsd 3.04511e+02 -4.43753e+00 2.07745e-04 DD step 32679499 load imb.: force 18.4% Step Time Lambda 32679500 653590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92837e+03 1.23519e+04 3.68938e+01 7.97623e+01 -9.05630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50249e+04 -1.52599e+04 -1.25451e+05 3.16905e+04 -9.37604e+04 Temperature Pressure (bar) Constr. rmsd 3.03135e+02 -3.15380e+01 1.87456e-04 DD step 32679999 load imb.: force 18.5% Step Time Lambda 32680000 653600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05331e+03 1.21548e+04 3.77606e+01 7.85695e+01 -9.08784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44232e+04 -1.53133e+04 -1.25290e+05 3.08793e+04 -9.44112e+04 Temperature Pressure (bar) Constr. rmsd 2.95375e+02 8.35735e+01 2.00209e-04 DD step 32680499 load imb.: force 19.0% Step Time Lambda 32680500 653610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03635e+03 1.23462e+04 3.29744e+01 6.24388e+01 -9.11104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49553e+04 -1.53484e+04 -1.25936e+05 3.13093e+04 -9.46268e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 -6.85799e+01 1.91111e-04 DD step 32680999 load imb.: force 21.6% Step Time Lambda 32681000 653620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05867e+03 1.21039e+04 3.53844e+01 6.31792e+01 -9.12508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49428e+04 -1.52502e+04 -1.26183e+05 3.16049e+04 -9.45778e+04 Temperature Pressure (bar) Constr. rmsd 3.02316e+02 -1.97076e+01 2.06854e-04 DD step 32681499 load imb.: force 18.5% Step Time Lambda 32681500 653630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00740e+03 1.22575e+04 3.11419e+01 6.61310e+01 -9.12912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45211e+04 -1.52275e+04 -1.25678e+05 3.13812e+04 -9.42965e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 -3.78970e+01 1.95344e-04 DD step 32681999 load imb.: force 18.3% Step Time Lambda 32682000 653640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15124e+03 1.21123e+04 3.46035e+01 5.22168e+01 -9.08339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41868e+04 -1.52382e+04 -1.24909e+05 3.15293e+04 -9.33793e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 1.50066e+01 1.91620e-04 DD step 32682499 load imb.: force 21.0% Step Time Lambda 32682500 653650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94029e+03 1.22895e+04 4.62809e+01 6.67551e+01 -9.12522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48478e+04 -1.53429e+04 -1.26100e+05 3.15609e+04 -9.45392e+04 Temperature Pressure (bar) Constr. rmsd 3.01895e+02 -5.30495e+01 2.04923e-04 DD step 32682999 load imb.: force 19.4% Step Time Lambda 32683000 653660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97418e+03 1.22410e+04 2.78876e+01 5.35351e+01 -9.11785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45522e+04 -1.52429e+04 -1.25677e+05 3.13499e+04 -9.43271e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 -7.17218e+01 1.99626e-04 DD step 32683499 load imb.: force 20.9% Step Time Lambda 32683500 653670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06578e+03 1.22298e+04 4.59872e+01 5.12064e+01 -9.08876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56671e+04 -1.52979e+04 -1.26460e+05 3.11634e+04 -9.52965e+04 Temperature Pressure (bar) Constr. rmsd 2.98093e+02 2.98827e+01 1.92160e-04 DD step 32683999 load imb.: force 20.4% Step Time Lambda 32684000 653680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02638e+03 1.23463e+04 4.59665e+01 8.30843e+01 -9.12094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55138e+04 -1.54048e+04 -1.26626e+05 3.10078e+04 -9.56184e+04 Temperature Pressure (bar) Constr. rmsd 2.96604e+02 -5.63489e+00 1.87781e-04 DD step 32684499 load imb.: force 17.1% Step Time Lambda 32684500 653690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11626e+03 1.22185e+04 4.60225e+01 5.25421e+01 -9.12734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49938e+04 -1.52892e+04 -1.26123e+05 3.14700e+04 -9.46531e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 1.26543e+01 2.07789e-04 DD step 32684999 load imb.: force 16.0% Step Time Lambda 32685000 653700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10677e+03 1.21911e+04 2.34337e+01 6.44385e+01 -9.15788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42049e+04 -1.50819e+04 -1.25480e+05 3.13980e+04 -9.40818e+04 Temperature Pressure (bar) Constr. rmsd 3.00337e+02 3.70955e+01 2.01625e-04 DD step 32685499 load imb.: force 18.6% Step Time Lambda 32685500 653710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13374e+03 1.20044e+04 5.36689e+01 7.12914e+01 -9.12050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48271e+04 -1.51986e+04 -1.25968e+05 3.13740e+04 -9.45935e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 5.07214e+01 1.98466e-04 DD step 32685999 load imb.: force 21.5% Step Time Lambda 32686000 653720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09037e+03 1.21750e+04 5.03988e+01 6.24788e+01 -9.11663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47136e+04 -1.52518e+04 -1.25753e+05 3.16275e+04 -9.41259e+04 Temperature Pressure (bar) Constr. rmsd 3.02532e+02 5.02258e+01 1.87029e-04 DD step 32686499 load imb.: force 17.9% Step Time Lambda 32686500 653730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00665e+03 1.23948e+04 4.33122e+01 7.52919e+01 -9.14463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48347e+04 -1.53855e+04 -1.26146e+05 3.11635e+04 -9.49830e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 2.00427e+01 1.99572e-04 DD step 32686999 load imb.: force 20.5% Step Time Lambda 32687000 653740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10207e+03 1.20683e+04 2.14520e+01 7.37807e+01 -9.11406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51759e+04 -1.51355e+04 -1.26186e+05 3.17099e+04 -9.44764e+04 Temperature Pressure (bar) Constr. rmsd 3.03321e+02 1.08023e+02 1.89994e-04 DD step 32687499 load imb.: force 22.3% Step Time Lambda 32687500 653750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00307e+03 1.23875e+04 4.65869e+01 5.81611e+01 -9.08277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52901e+04 -1.51878e+04 -1.25810e+05 3.13985e+04 -9.44118e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 3.52475e+01 2.00945e-04 DD step 32687999 load imb.: force 18.6% Step Time Lambda 32688000 653760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14920e+03 1.19458e+04 3.51245e+01 7.52186e+01 -9.08216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44580e+04 -1.50878e+04 -1.25162e+05 3.15453e+04 -9.36168e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 3.43948e+01 2.09938e-04 DD step 32688499 load imb.: force 18.3% Step Time Lambda 32688500 653770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13052e+03 1.22506e+04 3.13415e+01 5.77441e+01 -9.11951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49251e+04 -1.53640e+04 -1.26014e+05 3.14089e+04 -9.46050e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 3.87387e+01 1.99552e-04 DD step 32688999 load imb.: force 19.0% Step Time Lambda 32689000 653780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24176e+03 1.22722e+04 4.90954e+01 6.76856e+01 -9.11336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51216e+04 -1.55263e+04 -1.26151e+05 3.15381e+04 -9.46126e+04 Temperature Pressure (bar) Constr. rmsd 3.01678e+02 -4.40187e+01 2.00263e-04 DD step 32689499 load imb.: force 19.3% Step Time Lambda 32689500 653790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14524e+03 1.22330e+04 5.30335e+01 8.50311e+01 -9.10224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52726e+04 -1.52850e+04 -1.26064e+05 3.16468e+04 -9.44169e+04 Temperature Pressure (bar) Constr. rmsd 3.02717e+02 -6.96798e+01 1.82932e-04 DD step 32689999 load imb.: force 19.1% Step Time Lambda 32690000 653800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12868e+03 1.23054e+04 2.73125e+01 5.91918e+01 -9.12722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55182e+04 -1.53710e+04 -1.26641e+05 3.16801e+04 -9.49606e+04 Temperature Pressure (bar) Constr. rmsd 3.03036e+02 5.06086e+01 2.02125e-04 DD step 32690499 load imb.: force 20.7% Step Time Lambda 32690500 653810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99338e+03 1.22162e+04 4.17411e+01 7.78192e+01 -9.14330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51223e+04 -1.53803e+04 -1.26606e+05 3.11760e+04 -9.54304e+04 Temperature Pressure (bar) Constr. rmsd 2.98214e+02 2.51414e+01 1.92859e-04 DD step 32690999 load imb.: force 22.4% Step Time Lambda 32691000 653820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04981e+03 1.20337e+04 4.58626e+01 5.44724e+01 -9.12981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45916e+04 -1.52045e+04 -1.25910e+05 3.14471e+04 -9.44632e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 2.82221e+01 1.96556e-04 DD step 32691499 load imb.: force 17.9% Step Time Lambda 32691500 653830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08798e+03 1.23008e+04 2.50493e+01 6.11559e+01 -9.07536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49225e+04 -1.52178e+04 -1.25419e+05 3.11542e+04 -9.42647e+04 Temperature Pressure (bar) Constr. rmsd 2.98005e+02 3.50315e+00 1.92782e-04 DD step 32691999 load imb.: force 18.1% Step Time Lambda 32692000 653840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08206e+03 1.23390e+04 3.66904e+01 6.45767e+01 -9.06772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51898e+04 -1.54396e+04 -1.25784e+05 3.18467e+04 -9.39376e+04 Temperature Pressure (bar) Constr. rmsd 3.04629e+02 7.55729e+01 1.93162e-04 DD step 32692499 load imb.: force 16.4% Step Time Lambda 32692500 653850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07211e+03 1.21563e+04 3.91040e+01 5.44969e+01 -9.08748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43918e+04 -1.52012e+04 -1.25146e+05 3.13128e+04 -9.38329e+04 Temperature Pressure (bar) Constr. rmsd 2.99523e+02 -5.93351e+01 1.83285e-04 DD step 32692999 load imb.: force 19.1% Step Time Lambda 32693000 653860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02539e+03 1.22387e+04 4.13472e+01 7.24655e+01 -9.14578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49774e+04 -1.52829e+04 -1.26340e+05 3.10108e+04 -9.53293e+04 Temperature Pressure (bar) Constr. rmsd 2.96633e+02 3.05949e+00 2.04329e-04 DD step 32693499 load imb.: force 18.0% Step Time Lambda 32693500 653870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81839e+03 1.21199e+04 3.14122e+01 6.19629e+01 -9.07164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45700e+04 -1.51323e+04 -1.25387e+05 3.10183e+04 -9.43688e+04 Temperature Pressure (bar) Constr. rmsd 2.96705e+02 6.40342e+01 2.01762e-04 DD step 32693999 load imb.: force 19.0% Step Time Lambda 32694000 653880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20038e+03 1.24004e+04 2.59634e+01 5.66862e+01 -9.13198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48241e+04 -1.52959e+04 -1.25756e+05 3.15524e+04 -9.42041e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 1.93659e+00 2.07751e-04 DD step 32694499 load imb.: force 18.1% Step Time Lambda 32694500 653890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97399e+03 1.23592e+04 4.62202e+01 5.53041e+01 -9.08806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52920e+04 -1.51525e+04 -1.25890e+05 3.13782e+04 -9.45121e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 1.39495e+01 1.95902e-04 DD step 32694999 load imb.: force 17.8% Step Time Lambda 32695000 653900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05222e+03 1.24343e+04 3.55705e+01 5.73264e+01 -9.17234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49747e+04 -1.52999e+04 -1.26419e+05 3.12962e+04 -9.51223e+04 Temperature Pressure (bar) Constr. rmsd 2.99364e+02 -6.60711e+01 1.96812e-04 DD step 32695499 load imb.: force 21.6% Step Time Lambda 32695500 653910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16529e+03 1.24324e+04 3.92413e+01 8.44504e+01 -9.14001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49107e+04 -1.53885e+04 -1.25978e+05 3.11414e+04 -9.48366e+04 Temperature Pressure (bar) Constr. rmsd 2.97883e+02 5.15047e+01 1.86528e-04 DD step 32695999 load imb.: force 16.8% Step Time Lambda 32696000 653920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10834e+03 1.22622e+04 3.12714e+01 6.67480e+01 -9.14376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47689e+04 -1.53520e+04 -1.26090e+05 3.14301e+04 -9.46600e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 6.33664e+01 2.06732e-04 DD step 32696499 load imb.: force 18.5% Step Time Lambda 32696500 653930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02261e+03 1.22072e+04 6.50841e+01 6.25883e+01 -9.09318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44004e+04 -1.52082e+04 -1.25183e+05 3.12252e+04 -9.39577e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 -7.42616e+01 1.88596e-04 DD step 32696999 load imb.: force 17.9% Step Time Lambda 32697000 653940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18792e+03 1.22928e+04 3.52658e+01 4.74548e+01 -9.13942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49352e+04 -1.53041e+04 -1.26070e+05 3.15865e+04 -9.44837e+04 Temperature Pressure (bar) Constr. rmsd 3.02140e+02 2.71916e+01 1.97504e-04 DD step 32697499 load imb.: force 17.7% Step Time Lambda 32697500 653950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12257e+03 1.21341e+04 2.43900e+01 7.20507e+01 -9.12685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51806e+04 -1.53596e+04 -1.26456e+05 3.12282e+04 -9.52274e+04 Temperature Pressure (bar) Constr. rmsd 2.98713e+02 -7.86697e+00 1.88375e-04 DD step 32697999 load imb.: force 19.0% Step Time Lambda 32698000 653960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08672e+03 1.22332e+04 4.19674e+01 4.47749e+01 -9.11934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47699e+04 -1.51862e+04 -1.25743e+05 3.22058e+04 -9.35370e+04 Temperature Pressure (bar) Constr. rmsd 3.08065e+02 -2.61986e+01 2.04974e-04 DD step 32698499 load imb.: force 21.9% Step Time Lambda 32698500 653970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10348e+03 1.22749e+04 5.64849e+01 5.44072e+01 -9.19834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45104e+04 -1.52142e+04 -1.26219e+05 3.13957e+04 -9.48231e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 -4.89731e+01 1.90139e-04 DD step 32698999 load imb.: force 17.9% Step Time Lambda 32699000 653980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01485e+03 1.23162e+04 3.43213e+01 8.44033e+01 -9.15664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48395e+04 -1.52828e+04 -1.26239e+05 3.18412e+04 -9.43976e+04 Temperature Pressure (bar) Constr. rmsd 3.04577e+02 -5.33286e+01 2.01456e-04 DD step 32699499 load imb.: force 20.7% Step Time Lambda 32699500 653990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03531e+03 1.21159e+04 3.42691e+01 7.96733e+01 -9.11395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44075e+04 -1.51673e+04 -1.25449e+05 3.13560e+04 -9.40931e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 4.75934e+01 2.02639e-04 DD step 32699999 load imb.: force 19.4% Step Time Lambda 32700000 654000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94172e+03 1.21940e+04 3.01857e+01 6.12823e+01 -9.09472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49582e+04 -1.51941e+04 -1.25872e+05 3.13612e+04 -9.45111e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 7.68247e+00 1.92241e-04 DD step 32700499 load imb.: force 19.2% Step Time Lambda 32700500 654010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27796e+03 1.21493e+04 3.24149e+01 6.14652e+01 -9.07012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48663e+04 -1.51685e+04 -1.25215e+05 3.08489e+04 -9.43660e+04 Temperature Pressure (bar) Constr. rmsd 2.95084e+02 1.59963e+01 1.82517e-04 DD step 32700999 load imb.: force 18.8% Step Time Lambda 32701000 654020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06027e+03 1.22031e+04 4.38250e+01 5.43352e+01 -9.11368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39960e+04 -1.51302e+04 -1.24901e+05 3.14692e+04 -9.34322e+04 Temperature Pressure (bar) Constr. rmsd 3.01019e+02 -3.91262e+01 1.92614e-04 DD step 32701499 load imb.: force 16.5% Step Time Lambda 32701500 654030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04745e+03 1.22579e+04 4.09117e+01 5.68693e+01 -9.12286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48253e+04 -1.52781e+04 -1.25929e+05 3.13712e+04 -9.45576e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 -4.25855e+01 1.97422e-04 DD step 32701999 load imb.: force 21.9% Step Time Lambda 32702000 654040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95699e+03 1.21843e+04 3.35163e+01 6.72525e+01 -9.15091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48687e+04 -1.51204e+04 -1.26256e+05 3.13389e+04 -9.49173e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 -1.60716e+01 1.94014e-04 DD step 32702499 load imb.: force 17.5% Step Time Lambda 32702500 654050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12393e+03 1.24247e+04 4.94995e+01 7.41116e+01 -9.10782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46060e+04 -1.52875e+04 -1.25300e+05 3.11564e+04 -9.41431e+04 Temperature Pressure (bar) Constr. rmsd 2.98026e+02 -5.37973e+01 2.03035e-04 DD step 32702999 load imb.: force 22.4% Step Time Lambda 32703000 654060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90420e+03 1.22773e+04 3.76881e+01 5.51662e+01 -9.13436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48876e+04 -1.52492e+04 -1.26206e+05 3.09154e+04 -9.52906e+04 Temperature Pressure (bar) Constr. rmsd 2.95721e+02 -3.89538e+01 1.97677e-04 DD step 32703499 load imb.: force 17.3% Step Time Lambda 32703500 654070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12205e+03 1.24712e+04 4.66929e+01 6.42871e+01 -9.14047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54121e+04 -1.53303e+04 -1.26443e+05 3.14157e+04 -9.50272e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 3.16973e+01 1.91016e-04 DD step 32703999 load imb.: force 20.0% Step Time Lambda 32704000 654080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22003e+03 1.23946e+04 2.19672e+01 6.20061e+01 -9.15854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49097e+04 -1.53760e+04 -1.26172e+05 3.13374e+04 -9.48350e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 -7.51870e+01 1.90656e-04 DD step 32704499 load imb.: force 20.7% Step Time Lambda 32704500 654090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02261e+03 1.20848e+04 4.42822e+01 7.27633e+01 -9.15423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43609e+04 -1.52066e+04 -1.25885e+05 3.09248e+04 -9.49606e+04 Temperature Pressure (bar) Constr. rmsd 2.95810e+02 -4.37553e+01 1.93991e-04 DD step 32704999 load imb.: force 21.1% Step Time Lambda 32705000 654100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98997e+03 1.25927e+04 3.02276e+01 4.36579e+01 -9.12754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50729e+04 -1.53327e+04 -1.26024e+05 3.14236e+04 -9.46009e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 -2.14513e+01 1.92108e-04 DD step 32705499 load imb.: force 18.2% Step Time Lambda 32705500 654110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09934e+03 1.21306e+04 2.60380e+01 6.08622e+01 -9.19270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48315e+04 -1.53566e+04 -1.26798e+05 3.13194e+04 -9.54789e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 7.72906e+01 1.98705e-04 DD step 32705999 load imb.: force 17.9% Step Time Lambda 32706000 654120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01458e+03 1.22523e+04 3.23546e+01 6.52258e+01 -9.14894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46417e+04 -1.53140e+04 -1.26081e+05 3.13034e+04 -9.47772e+04 Temperature Pressure (bar) Constr. rmsd 2.99433e+02 -1.50907e+01 2.05766e-04 DD step 32706499 load imb.: force 18.3% Step Time Lambda 32706500 654130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17354e+03 1.24515e+04 2.67172e+01 3.77787e+01 -9.15520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50219e+04 -1.52640e+04 -1.26148e+05 3.13815e+04 -9.47669e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 -2.05582e+01 1.99261e-04 DD step 32706999 load imb.: force 19.7% Step Time Lambda 32707000 654140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04515e+03 1.20608e+04 3.81348e+01 5.69552e+01 -9.10845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48372e+04 -1.53258e+04 -1.26046e+05 3.13586e+04 -9.46879e+04 Temperature Pressure (bar) Constr. rmsd 2.99960e+02 8.41038e+01 1.93569e-04 DD step 32707499 load imb.: force 19.9% Step Time Lambda 32707500 654150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03169e+03 1.20323e+04 3.59960e+01 6.64570e+01 -9.12607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48446e+04 -1.51800e+04 -1.26119e+05 3.12467e+04 -9.48722e+04 Temperature Pressure (bar) Constr. rmsd 2.98890e+02 6.87638e+01 1.98559e-04 DD step 32707999 load imb.: force 19.0% Step Time Lambda 32708000 654160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03201e+03 1.22952e+04 3.97702e+01 5.24005e+01 -9.13588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52575e+04 -1.53896e+04 -1.26587e+05 3.16286e+04 -9.49579e+04 Temperature Pressure (bar) Constr. rmsd 3.02543e+02 -2.74655e+01 2.04856e-04 DD step 32708499 load imb.: force 18.5% Step Time Lambda 32708500 654170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99230e+03 1.21933e+04 4.86188e+01 5.51062e+01 -9.08366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56927e+04 -1.52838e+04 -1.26524e+05 3.16740e+04 -9.48498e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 2.34399e+01 1.88438e-04 DD step 32708999 load imb.: force 23.6% Step Time Lambda 32709000 654180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15534e+03 1.22187e+04 3.59666e+01 5.70396e+01 -9.19016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45397e+04 -1.52741e+04 -1.26248e+05 3.14984e+04 -9.47500e+04 Temperature Pressure (bar) Constr. rmsd 3.01297e+02 -4.14565e+01 1.93027e-04 DD step 32709499 load imb.: force 23.6% Step Time Lambda 32709500 654190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17039e+03 1.22699e+04 4.72342e+01 7.04841e+01 -9.13053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51520e+04 -1.52241e+04 -1.26123e+05 3.12390e+04 -9.48844e+04 Temperature Pressure (bar) Constr. rmsd 2.98816e+02 -4.45371e+01 1.94111e-04 DD step 32709999 load imb.: force 21.6% Step Time Lambda 32710000 654200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14384e+03 1.22221e+04 3.36278e+01 4.27559e+01 -9.14267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49393e+04 -1.52597e+04 -1.26183e+05 3.18050e+04 -9.43784e+04 Temperature Pressure (bar) Constr. rmsd 3.04230e+02 -7.23697e+01 1.90137e-04 DD step 32710499 load imb.: force 18.8% Step Time Lambda 32710500 654210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16197e+03 1.23815e+04 2.39387e+01 5.83318e+01 -9.09739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50413e+04 -1.53541e+04 -1.25744e+05 3.10466e+04 -9.46969e+04 Temperature Pressure (bar) Constr. rmsd 2.96976e+02 -4.55963e+01 1.94509e-04 DD step 32710999 load imb.: force 19.9% Step Time Lambda 32711000 654220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02418e+03 1.21552e+04 4.18100e+01 7.29113e+01 -9.16269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51757e+04 -1.52794e+04 -1.26788e+05 3.14755e+04 -9.53123e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 9.68126e+01 2.02163e-04 DD step 32711499 load imb.: force 18.2% Step Time Lambda 32711500 654230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05896e+03 1.21732e+04 4.38915e+01 7.96517e+01 -9.09602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49900e+04 -1.52535e+04 -1.25848e+05 3.12902e+04 -9.45578e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 5.60362e+01 1.92094e-04 DD step 32711999 load imb.: force 22.2% Step Time Lambda 32712000 654240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04145e+03 1.22358e+04 3.52348e+01 8.18968e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48495e+04 -1.52210e+04 -1.25907e+05 3.12126e+04 -9.46940e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 -4.77753e+01 1.94019e-04 DD step 32712499 load imb.: force 17.0% Step Time Lambda 32712500 654250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89167e+03 1.23616e+04 3.03597e+01 5.47609e+01 -9.11006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46634e+04 -1.52778e+04 -1.25703e+05 3.08615e+04 -9.48419e+04 Temperature Pressure (bar) Constr. rmsd 2.95206e+02 -1.52080e+01 1.88553e-04 DD step 32712999 load imb.: force 20.5% Step Time Lambda 32713000 654260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16528e+03 1.22654e+04 3.24384e+01 8.52461e+01 -9.12855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54255e+04 -1.54303e+04 -1.26593e+05 3.14585e+04 -9.51345e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 -1.34428e+01 2.00394e-04 DD step 32713499 load imb.: force 22.1% Step Time Lambda 32713500 654270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22089e+03 1.23603e+04 4.52157e+01 5.73761e+01 -9.12441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53290e+04 -1.53400e+04 -1.26229e+05 3.15594e+04 -9.46700e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 -7.67392e+01 2.03477e-04 DD step 32713999 load imb.: force 20.7% Step Time Lambda 32714000 654280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14295e+03 1.22334e+04 2.98988e+01 6.23777e+01 -9.15989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47490e+04 -1.52745e+04 -1.26154e+05 3.14002e+04 -9.47537e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 2.90932e+01 2.06783e-04 DD step 32714499 load imb.: force 20.5% Step Time Lambda 32714500 654290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02829e+03 1.21670e+04 3.74253e+01 4.09583e+01 -9.11764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46021e+04 -1.52943e+04 -1.25799e+05 3.18981e+04 -9.39011e+04 Temperature Pressure (bar) Constr. rmsd 3.05121e+02 -3.58836e+01 2.00017e-04 DD step 32714999 load imb.: force 18.2% Step Time Lambda 32715000 654300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13920e+03 1.20420e+04 4.43449e+01 4.03469e+01 -9.17581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41811e+04 -1.53076e+04 -1.25981e+05 3.11231e+04 -9.48579e+04 Temperature Pressure (bar) Constr. rmsd 2.97707e+02 -5.87176e+01 1.95845e-04 DD step 32715499 load imb.: force 20.8% Step Time Lambda 32715500 654310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17495e+03 1.21884e+04 3.40635e+01 5.37288e+01 -9.06484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51442e+04 -1.53821e+04 -1.25724e+05 3.15474e+04 -9.41762e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 4.31546e+00 1.95125e-04 DD step 32715999 load imb.: force 18.4% Step Time Lambda 32716000 654320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06685e+03 1.22861e+04 3.79609e+01 5.13513e+01 -9.17644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50517e+04 -1.53488e+04 -1.26723e+05 3.17034e+04 -9.50192e+04 Temperature Pressure (bar) Constr. rmsd 3.03259e+02 -1.85244e+01 1.93683e-04 DD step 32716499 load imb.: force 17.3% Step Time Lambda 32716500 654330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19860e+03 1.22439e+04 3.89769e+01 5.62047e+01 -9.13665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44873e+04 -1.53388e+04 -1.25655e+05 3.15070e+04 -9.41479e+04 Temperature Pressure (bar) Constr. rmsd 3.01380e+02 -6.54449e+01 2.04613e-04 DD step 32716999 load imb.: force 17.5% Step Time Lambda 32717000 654340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06250e+03 1.22903e+04 2.04525e+01 6.83214e+01 -9.08902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51317e+04 -1.52535e+04 -1.25834e+05 3.14147e+04 -9.44191e+04 Temperature Pressure (bar) Constr. rmsd 3.00496e+02 1.34012e+01 1.95090e-04 DD step 32717499 load imb.: force 23.7% Step Time Lambda 32717500 654350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94231e+03 1.22183e+04 1.99291e+01 7.93310e+01 -9.08507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49288e+04 -1.52826e+04 -1.25802e+05 3.15967e+04 -9.42056e+04 Temperature Pressure (bar) Constr. rmsd 3.02238e+02 3.96379e+01 1.83426e-04 DD step 32717999 load imb.: force 25.3% Step Time Lambda 32718000 654360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12152e+03 1.20236e+04 2.77494e+01 6.98432e+01 -9.14635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41061e+04 -1.51003e+04 -1.25427e+05 3.14599e+04 -9.39672e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 -6.46713e+01 1.96940e-04 DD step 32718499 load imb.: force 18.1% Step Time Lambda 32718500 654370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16292e+03 1.23160e+04 2.17726e+01 7.84383e+01 -9.14835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51779e+04 -1.52490e+04 -1.26331e+05 3.10958e+04 -9.52356e+04 Temperature Pressure (bar) Constr. rmsd 2.97446e+02 -1.78669e+01 2.01502e-04 DD step 32718999 load imb.: force 19.1% Step Time Lambda 32719000 654380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02373e+03 1.24252e+04 4.69119e+01 6.63038e+01 -9.12528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55457e+04 -1.52526e+04 -1.26489e+05 3.16146e+04 -9.48744e+04 Temperature Pressure (bar) Constr. rmsd 3.02409e+02 -6.51493e+00 1.90184e-04 DD step 32719499 load imb.: force 20.1% Step Time Lambda 32719500 654390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99095e+03 1.23746e+04 2.47660e+01 7.00511e+01 -9.09956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48769e+04 -1.52881e+04 -1.25700e+05 3.09354e+04 -9.47649e+04 Temperature Pressure (bar) Constr. rmsd 2.95912e+02 2.22322e+01 1.95590e-04 DD step 32719999 load imb.: force 20.8% Step Time Lambda 32720000 654400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20782e+03 1.22171e+04 3.49601e+01 6.61452e+01 -9.08494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49999e+04 -1.52137e+04 -1.25537e+05 3.14357e+04 -9.41013e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 6.32783e+00 2.04230e-04 DD step 32720499 load imb.: force 22.1% Step Time Lambda 32720500 654410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98278e+03 1.20799e+04 2.51281e+01 6.80195e+01 -9.10418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49278e+04 -1.52110e+04 -1.26025e+05 3.19267e+04 -9.40981e+04 Temperature Pressure (bar) Constr. rmsd 3.05394e+02 -3.59568e+01 2.11417e-04 DD step 32720999 load imb.: force 19.9% Step Time Lambda 32721000 654420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13459e+03 1.22807e+04 3.88946e+01 1.01438e+02 -9.16498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50736e+04 -1.53552e+04 -1.26523e+05 3.15838e+04 -9.49391e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 3.44840e+01 2.02269e-04 DD step 32721499 load imb.: force 18.9% Step Time Lambda 32721500 654430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18653e+03 1.21010e+04 6.03075e+01 7.93139e+01 -9.12640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47109e+04 -1.51530e+04 -1.25701e+05 3.11213e+04 -9.45794e+04 Temperature Pressure (bar) Constr. rmsd 2.97690e+02 2.63268e+01 1.90266e-04 DD step 32721999 load imb.: force 17.1% Step Time Lambda 32722000 654440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10676e+03 1.21668e+04 4.45698e+01 6.21238e+01 -9.10945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49630e+04 -1.51535e+04 -1.25831e+05 3.15794e+04 -9.42514e+04 Temperature Pressure (bar) Constr. rmsd 3.02072e+02 1.44365e+01 2.08080e-04 DD step 32722499 load imb.: force 19.8% Step Time Lambda 32722500 654450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01664e+03 1.24366e+04 4.07114e+01 6.70489e+01 -9.11254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47463e+04 -1.52370e+04 -1.25548e+05 3.10089e+04 -9.45390e+04 Temperature Pressure (bar) Constr. rmsd 2.96615e+02 -2.39761e+01 1.94801e-04 DD step 32722999 load imb.: force 19.2% Step Time Lambda 32723000 654460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99689e+03 1.23380e+04 3.93333e+01 5.71452e+01 -9.11013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50382e+04 -1.53037e+04 -1.26012e+05 3.14238e+04 -9.45881e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 -6.57319e+00 1.90728e-04 DD step 32723499 load imb.: force 19.2% Step Time Lambda 32723500 654470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21154e+03 1.22455e+04 3.17748e+01 5.35729e+01 -9.07723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47500e+04 -1.53225e+04 -1.25302e+05 3.14753e+04 -9.38270e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 7.99836e+01 2.04979e-04 DD step 32723999 load imb.: force 18.6% Step Time Lambda 32724000 654480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26346e+03 1.22978e+04 3.11092e+01 8.30811e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50563e+04 -1.53908e+04 -1.25929e+05 3.18484e+04 -9.40809e+04 Temperature Pressure (bar) Constr. rmsd 3.04645e+02 -6.20798e+00 1.92430e-04 DD step 32724499 load imb.: force 19.4% Step Time Lambda 32724500 654490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26567e+03 1.21764e+04 4.06418e+01 7.80069e+01 -9.15359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52439e+04 -1.52379e+04 -1.26457e+05 3.14225e+04 -9.50344e+04 Temperature Pressure (bar) Constr. rmsd 3.00572e+02 1.48795e+01 1.98982e-04 DD step 32724999 load imb.: force 21.0% Step Time Lambda 32725000 654500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02767e+03 1.21912e+04 2.62990e+01 9.09284e+01 -9.11940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46471e+04 -1.53562e+04 -1.25861e+05 3.14876e+04 -9.43737e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 6.19436e+01 1.92658e-04 DD step 32725499 load imb.: force 20.8% Step Time Lambda 32725500 654510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36928e+03 1.23015e+04 3.02962e+01 6.95000e+01 -9.14721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46958e+04 -1.54540e+04 -1.25851e+05 3.11500e+04 -9.47012e+04 Temperature Pressure (bar) Constr. rmsd 2.97965e+02 -5.76212e+01 1.88640e-04 DD step 32725999 load imb.: force 17.2% Step Time Lambda 32726000 654520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05818e+03 1.21762e+04 3.59187e+01 5.20765e+01 -9.08981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41925e+04 -1.51987e+04 -1.24967e+05 3.13852e+04 -9.35817e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 -9.43818e+01 1.99174e-04 DD step 32726499 load imb.: force 18.8% Step Time Lambda 32726500 654530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09737e+03 1.23400e+04 4.33339e+01 6.28403e+01 -9.14453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47361e+04 -1.53185e+04 -1.25956e+05 3.10265e+04 -9.49297e+04 Temperature Pressure (bar) Constr. rmsd 2.96784e+02 1.03084e+01 1.94901e-04 DD step 32726999 load imb.: force 17.4% Step Time Lambda 32727000 654540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24445e+03 1.21944e+04 2.96569e+01 5.74455e+01 -9.07284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.53119e+04 -1.25294e+05 3.12488e+04 -9.40451e+04 Temperature Pressure (bar) Constr. rmsd 2.98910e+02 -7.15255e+01 1.92693e-04 DD step 32727499 load imb.: force 21.4% Step Time Lambda 32727500 654550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15777e+03 1.22558e+04 3.82834e+01 5.73321e+01 -9.12912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46616e+04 -1.51898e+04 -1.25633e+05 3.13269e+04 -9.43066e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 -2.91786e+01 2.07781e-04 DD step 32727999 load imb.: force 20.0% Step Time Lambda 32728000 654560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05781e+03 1.20339e+04 3.57419e+01 7.46217e+01 -9.13062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45093e+04 -1.51199e+04 -1.25733e+05 3.17684e+04 -9.39649e+04 Temperature Pressure (bar) Constr. rmsd 3.03881e+02 -5.35102e+01 1.95853e-04 DD step 32728499 load imb.: force 17.5% Step Time Lambda 32728500 654570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10025e+03 1.24983e+04 3.23159e+01 5.73746e+01 -9.09846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52463e+04 -1.54039e+04 -1.25947e+05 3.07516e+04 -9.51951e+04 Temperature Pressure (bar) Constr. rmsd 2.94154e+02 8.94813e+01 1.99312e-04 DD step 32728999 load imb.: force 19.1% Step Time Lambda 32729000 654580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03806e+03 1.21598e+04 3.39984e+01 6.58703e+01 -9.08981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46536e+04 -1.50968e+04 -1.25351e+05 3.15586e+04 -9.37922e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 7.39971e+01 2.03023e-04 DD step 32729499 load imb.: force 19.2% Step Time Lambda 32729500 654590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04974e+03 1.24460e+04 3.78959e+01 4.34494e+01 -9.10418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57350e+04 -1.53717e+04 -1.26571e+05 3.07031e+04 -9.58684e+04 Temperature Pressure (bar) Constr. rmsd 2.93690e+02 -2.13709e+01 2.05624e-04 DD step 32729999 load imb.: force 16.8% Step Time Lambda 32730000 654600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95228e+03 1.24210e+04 2.39669e+01 6.09360e+01 -9.05751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58572e+04 -1.53440e+04 -1.26318e+05 3.16576e+04 -9.46605e+04 Temperature Pressure (bar) Constr. rmsd 3.02821e+02 1.07770e+02 1.97494e-04 DD step 32730499 load imb.: force 19.3% Step Time Lambda 32730500 654610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99928e+03 1.23698e+04 2.68429e+01 7.63044e+01 -9.10558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50712e+04 -1.52597e+04 -1.25914e+05 3.17097e+04 -9.42048e+04 Temperature Pressure (bar) Constr. rmsd 3.03319e+02 1.94396e+01 1.99091e-04 DD step 32730999 load imb.: force 19.3% Step Time Lambda 32731000 654620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19886e+03 1.23849e+04 2.72849e+01 5.59705e+01 -9.15171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54198e+04 -1.53083e+04 -1.26578e+05 3.17799e+04 -9.47982e+04 Temperature Pressure (bar) Constr. rmsd 3.03990e+02 2.94012e+01 1.98904e-04 DD step 32731499 load imb.: force 20.4% Step Time Lambda 32731500 654630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10177e+03 1.22769e+04 5.00704e+01 8.18615e+01 -9.16512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44409e+04 -1.52325e+04 -1.25814e+05 3.11365e+04 -9.46774e+04 Temperature Pressure (bar) Constr. rmsd 2.97835e+02 6.93038e+00 1.95732e-04 DD step 32731999 load imb.: force 21.3% Step Time Lambda 32732000 654640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16990e+03 1.22954e+04 3.60306e+01 8.24685e+01 -9.17041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51751e+04 -1.53149e+04 -1.26610e+05 3.17212e+04 -9.48891e+04 Temperature Pressure (bar) Constr. rmsd 3.03429e+02 6.13163e+01 1.84568e-04 DD step 32732499 load imb.: force 19.9% Step Time Lambda 32732500 654650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18360e+03 1.23468e+04 2.53004e+01 4.18908e+01 -9.06014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58596e+04 -1.54801e+04 -1.26344e+05 3.17309e+04 -9.46127e+04 Temperature Pressure (bar) Constr. rmsd 3.03521e+02 -4.36397e+01 1.97094e-04 DD step 32732999 load imb.: force 17.5% Step Time Lambda 32733000 654660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19397e+03 1.23108e+04 4.37133e+01 4.48983e+01 -9.11572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51294e+04 -1.52276e+04 -1.25921e+05 3.18983e+04 -9.40225e+04 Temperature Pressure (bar) Constr. rmsd 3.05123e+02 -8.30230e+00 2.05255e-04 DD step 32733499 load imb.: force 17.8% Step Time Lambda 32733500 654670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96901e+03 1.23109e+04 2.75111e+01 6.11271e+01 -9.07826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51564e+04 -1.53848e+04 -1.25955e+05 3.13748e+04 -9.45805e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 1.57796e+02 2.00253e-04 DD step 32733999 load imb.: force 18.8% Step Time Lambda 32734000 654680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97105e+03 1.20941e+04 3.40435e+01 4.22345e+01 -9.11442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43296e+04 -1.52159e+04 -1.25548e+05 3.12147e+04 -9.43336e+04 Temperature Pressure (bar) Constr. rmsd 2.98584e+02 -1.26378e+01 2.02543e-04 DD step 32734499 load imb.: force 18.4% Step Time Lambda 32734500 654690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22275e+03 1.22534e+04 2.52472e+01 7.10207e+01 -9.12189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47736e+04 -1.52562e+04 -1.25676e+05 3.17691e+04 -9.39072e+04 Temperature Pressure (bar) Constr. rmsd 3.03887e+02 5.63233e+01 2.15489e-04 DD step 32734999 load imb.: force 19.6% Step Time Lambda 32735000 654700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06365e+03 1.20667e+04 2.96749e+01 6.12015e+01 -9.14773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47215e+04 -1.52426e+04 -1.26220e+05 3.16892e+04 -9.45310e+04 Temperature Pressure (bar) Constr. rmsd 3.03123e+02 4.49796e+01 2.08131e-04 DD step 32735499 load imb.: force 18.4% Step Time Lambda 32735500 654710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11769e+03 1.24250e+04 4.95829e+01 8.89565e+01 -9.17071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51927e+04 -1.53814e+04 -1.26600e+05 3.19923e+04 -9.46077e+04 Temperature Pressure (bar) Constr. rmsd 3.06022e+02 -9.05300e+00 2.04948e-04 DD step 32735999 load imb.: force 19.9% Step Time Lambda 32736000 654720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08353e+03 1.22654e+04 3.52322e+01 4.72781e+01 -9.14407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53310e+04 -1.52917e+04 -1.26632e+05 3.14933e+04 -9.51386e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 -2.40587e+01 2.04494e-04 DD step 32736499 load imb.: force 18.7% Step Time Lambda 32736500 654730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06925e+03 1.23981e+04 2.95964e+01 3.77320e+01 -9.13128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52396e+04 -1.53893e+04 -1.26407e+05 3.16581e+04 -9.47489e+04 Temperature Pressure (bar) Constr. rmsd 3.02825e+02 5.93114e+01 2.03162e-04 DD step 32736999 load imb.: force 22.4% Step Time Lambda 32737000 654740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12392e+03 1.22353e+04 2.16824e+01 5.49509e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49977e+04 -1.53244e+04 -1.26120e+05 3.15170e+04 -9.46030e+04 Temperature Pressure (bar) Constr. rmsd 3.01475e+02 -6.81308e+01 1.92290e-04 DD step 32737499 load imb.: force 20.4% Step Time Lambda 32737500 654750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02270e+03 1.21562e+04 3.12775e+01 4.91561e+01 -9.14939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48708e+04 -1.53049e+04 -1.26410e+05 3.16566e+04 -9.47536e+04 Temperature Pressure (bar) Constr. rmsd 3.02811e+02 -4.63130e+01 1.89769e-04 DD step 32737999 load imb.: force 17.4% Step Time Lambda 32738000 654760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85554e+03 1.20629e+04 2.84266e+01 7.65805e+01 -9.08793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46896e+04 -1.50610e+04 -1.25606e+05 3.13815e+04 -9.42249e+04 Temperature Pressure (bar) Constr. rmsd 3.00180e+02 1.70305e+01 1.98353e-04 DD step 32738499 load imb.: force 16.9% Step Time Lambda 32738500 654770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19491e+03 1.22961e+04 3.33347e+01 7.44087e+01 -9.09961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53196e+04 -1.52333e+04 -1.25950e+05 3.12904e+04 -9.46599e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 7.62818e+01 1.95545e-04 DD step 32738999 load imb.: force 19.1% Step Time Lambda 32739000 654780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15664e+03 1.22305e+04 3.69581e+01 7.38677e+01 -9.09966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50077e+04 -1.53953e+04 -1.25902e+05 3.13066e+04 -9.45949e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 1.20991e+01 1.88403e-04 DD step 32739499 load imb.: force 18.1% Step Time Lambda 32739500 654790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96795e+03 1.21334e+04 3.49764e+01 6.91295e+01 -9.10295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47412e+04 -1.52848e+04 -1.25850e+05 3.10473e+04 -9.48028e+04 Temperature Pressure (bar) Constr. rmsd 2.96982e+02 1.51825e+01 1.98841e-04 DD step 32739999 load imb.: force 17.3% Step Time Lambda 32740000 654800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86812e+03 1.23517e+04 2.79355e+01 5.15752e+01 -9.13493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47676e+04 -1.51821e+04 -1.26000e+05 3.13365e+04 -9.46632e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 1.04791e+02 2.01619e-04 DD step 32740499 load imb.: force 19.3% Step Time Lambda 32740500 654810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14507e+03 1.22381e+04 2.52618e+01 6.43332e+01 -9.10770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45981e+04 -1.52989e+04 -1.25501e+05 3.10969e+04 -9.44043e+04 Temperature Pressure (bar) Constr. rmsd 2.97457e+02 1.60837e+01 1.93304e-04 DD step 32740999 load imb.: force 18.5% Step Time Lambda 32741000 654820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09795e+03 1.21030e+04 3.51784e+01 4.91091e+01 -9.10421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50775e+04 -1.52771e+04 -1.26111e+05 3.10611e+04 -9.50504e+04 Temperature Pressure (bar) Constr. rmsd 2.97114e+02 1.53220e+01 2.08480e-04 DD step 32741499 load imb.: force 17.0% Step Time Lambda 32741500 654830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02156e+03 1.22591e+04 3.65228e+01 6.83560e+01 -9.12405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47594e+04 -1.53528e+04 -1.25967e+05 3.12356e+04 -9.47315e+04 Temperature Pressure (bar) Constr. rmsd 2.98784e+02 -7.41808e+00 1.87023e-04 DD step 32741999 load imb.: force 19.6% Step Time Lambda 32742000 654840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16544e+03 1.20173e+04 2.28608e+01 7.39151e+01 -9.10059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41509e+04 -1.50412e+04 -1.24918e+05 3.14756e+04 -9.34428e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 5.13585e+00 2.03530e-04 DD step 32742499 load imb.: force 22.4% Step Time Lambda 32742500 654850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05547e+03 1.23160e+04 4.42786e+01 6.22411e+01 -9.10690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51240e+04 -1.52849e+04 -1.26000e+05 3.13552e+04 -9.46447e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 -7.62430e+01 1.86010e-04 DD step 32742999 load imb.: force 18.4% Step Time Lambda 32743000 654860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95770e+03 1.20604e+04 3.67184e+01 4.75890e+01 -9.09286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49641e+04 -1.52840e+04 -1.26074e+05 3.18458e+04 -9.42286e+04 Temperature Pressure (bar) Constr. rmsd 3.04620e+02 -2.76012e+01 2.09467e-04 DD step 32743499 load imb.: force 18.7% Step Time Lambda 32743500 654870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08349e+03 1.23776e+04 3.31078e+01 5.90375e+01 -9.09206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47941e+04 -1.53463e+04 -1.25508e+05 3.13713e+04 -9.41365e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 4.91983e-01 1.89661e-04 DD step 32743999 load imb.: force 20.9% Step Time Lambda 32744000 654880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99019e+03 1.22416e+04 3.16201e+01 5.69416e+01 -9.12868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49636e+04 -1.52777e+04 -1.26208e+05 3.12387e+04 -9.49691e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 4.10565e+01 2.06381e-04 DD step 32744499 load imb.: force 19.1% Step Time Lambda 32744500 654890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20630e+03 1.21609e+04 4.19397e+01 6.52225e+01 -9.06229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52393e+04 -1.52878e+04 -1.25676e+05 3.11718e+04 -9.45039e+04 Temperature Pressure (bar) Constr. rmsd 2.98173e+02 3.09229e+01 1.94128e-04 DD step 32744999 load imb.: force 18.5% Step Time Lambda 32745000 654900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97082e+03 1.21748e+04 4.08699e+01 5.53119e+01 -9.12235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47841e+04 -1.51427e+04 -1.25908e+05 3.13912e+04 -9.45173e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 -4.30151e+00 1.95153e-04 DD step 32745499 load imb.: force 17.9% Step Time Lambda 32745500 654910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22178e+03 1.24344e+04 3.57451e+01 6.17482e+01 -9.12851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47655e+04 -1.52725e+04 -1.25570e+05 3.14455e+04 -9.41240e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 -4.92098e+00 1.88612e-04 DD step 32745999 load imb.: force 17.2% Step Time Lambda 32746000 654920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97469e+03 1.24705e+04 6.53243e+01 5.74519e+01 -9.11441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50394e+04 -1.52446e+04 -1.25860e+05 3.12784e+04 -9.45818e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 -9.25891e+01 2.00001e-04 DD step 32746499 load imb.: force 19.8% Step Time Lambda 32746500 654930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94358e+03 1.23091e+04 4.16029e+01 6.22811e+01 -9.08376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46760e+04 -1.52264e+04 -1.25383e+05 3.13783e+04 -9.40051e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 -5.92728e+01 1.92407e-04 DD step 32746999 load imb.: force 19.7% Step Time Lambda 32747000 654940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17056e+03 1.20486e+04 3.19456e+01 6.32068e+01 -9.08167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45366e+04 -1.51513e+04 -1.25190e+05 3.10899e+04 -9.41004e+04 Temperature Pressure (bar) Constr. rmsd 2.97390e+02 9.01548e+00 1.90530e-04 DD step 32747499 load imb.: force 20.0% Step Time Lambda 32747500 654950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04376e+03 1.24491e+04 2.94774e+01 6.25766e+01 -9.13127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52549e+04 -1.53894e+04 -1.26372e+05 3.10003e+04 -9.53718e+04 Temperature Pressure (bar) Constr. rmsd 2.96533e+02 -4.69608e+01 1.92059e-04 DD step 32747999 load imb.: force 18.8% Step Time Lambda 32748000 654960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16983e+03 1.23143e+04 3.42205e+01 7.47666e+01 -9.13360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51921e+04 -1.52373e+04 -1.26172e+05 3.10384e+04 -9.51340e+04 Temperature Pressure (bar) Constr. rmsd 2.96898e+02 3.20518e+01 2.06988e-04 DD step 32748499 load imb.: force 19.1% Step Time Lambda 32748500 654970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95335e+03 1.23185e+04 3.25579e+01 5.08289e+01 -9.07803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49556e+04 -1.51725e+04 -1.25553e+05 3.17031e+04 -9.38501e+04 Temperature Pressure (bar) Constr. rmsd 3.03256e+02 1.45999e+02 1.96093e-04 DD step 32748999 load imb.: force 20.1% Step Time Lambda 32749000 654980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01202e+03 1.21403e+04 5.88086e+01 4.09402e+01 -9.07332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45135e+04 -1.51307e+04 -1.25125e+05 3.12186e+04 -9.39067e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 -4.13413e+01 1.99845e-04 DD step 32749499 load imb.: force 21.6% Step Time Lambda 32749500 654990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94922e+03 1.21940e+04 2.00471e+01 7.67218e+01 -9.08052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50279e+04 -1.51381e+04 -1.25731e+05 3.15080e+04 -9.42233e+04 Temperature Pressure (bar) Constr. rmsd 3.01389e+02 2.11277e+01 1.95650e-04 DD step 32749999 load imb.: force 19.8% Step Time Lambda 32750000 655000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91301e+03 1.23049e+04 2.00536e+01 8.27322e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47758e+04 -1.52604e+04 -1.26000e+05 3.11470e+04 -9.48530e+04 Temperature Pressure (bar) Constr. rmsd 2.97936e+02 -4.40283e+01 1.97678e-04 DD step 32750499 load imb.: force 21.1% Step Time Lambda 32750500 655010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12404e+03 1.21483e+04 3.85200e+01 5.67523e+01 -9.11942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47883e+04 -1.52341e+04 -1.25849e+05 3.13761e+04 -9.44729e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 3.97257e+01 1.92485e-04 DD step 32750999 load imb.: force 20.3% Step Time Lambda 32751000 655020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00653e+03 1.22541e+04 3.42058e+01 4.40336e+01 -9.09141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48190e+04 -1.51883e+04 -1.25582e+05 3.12394e+04 -9.43430e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 -2.64924e+01 1.89478e-04 DD step 32751499 load imb.: force 19.0% Step Time Lambda 32751500 655030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04832e+03 1.24689e+04 2.17993e+01 4.28770e+01 -9.13094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51020e+04 -1.52292e+04 -1.26059e+05 3.18385e+04 -9.42202e+04 Temperature Pressure (bar) Constr. rmsd 3.04551e+02 4.10695e+01 1.99989e-04 DD step 32751999 load imb.: force 19.2% Step Time Lambda 32752000 655040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06693e+03 1.22655e+04 2.50295e+01 5.03334e+01 -9.08150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48583e+04 -1.51420e+04 -1.25407e+05 3.11874e+04 -9.42201e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 3.11816e+01 1.88631e-04 DD step 32752499 load imb.: force 18.2% Step Time Lambda 32752500 655050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88649e+03 1.21501e+04 1.63487e+01 6.18967e+01 -9.06562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46932e+04 -1.51747e+04 -1.25409e+05 3.18963e+04 -9.35129e+04 Temperature Pressure (bar) Constr. rmsd 3.05104e+02 -5.93145e+01 2.07971e-04 DD step 32752999 load imb.: force 20.2% Step Time Lambda 32753000 655060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13943e+03 1.24883e+04 4.68026e+01 7.01372e+01 -9.09912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56544e+04 -1.54077e+04 -1.26309e+05 3.11767e+04 -9.51320e+04 Temperature Pressure (bar) Constr. rmsd 2.98220e+02 3.49145e+01 2.04667e-04 DD step 32753499 load imb.: force 20.1% Step Time Lambda 32753500 655070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09110e+03 1.22261e+04 3.71002e+01 6.23591e+01 -9.13970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48517e+04 -1.52149e+04 -1.26047e+05 3.14095e+04 -9.46374e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 -5.17796e+01 1.84422e-04 DD step 32753999 load imb.: force 17.9% Step Time Lambda 32754000 655080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06906e+03 1.23413e+04 3.32366e+01 9.08016e+01 -9.14194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48163e+04 -1.52115e+04 -1.25913e+05 3.15433e+04 -9.43694e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 -1.36845e+01 1.91741e-04 DD step 32754499 load imb.: force 19.6% Step Time Lambda 32754500 655090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15731e+03 1.21764e+04 4.77716e+01 6.57421e+01 -9.10636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50927e+04 -1.52674e+04 -1.25976e+05 3.15918e+04 -9.43846e+04 Temperature Pressure (bar) Constr. rmsd 3.02191e+02 3.61428e+01 2.01853e-04 DD step 32754999 load imb.: force 19.0% Step Time Lambda 32755000 655100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91161e+03 1.22332e+04 6.15132e+01 6.31922e+01 -9.10902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41816e+04 -1.53409e+04 -1.25343e+05 3.15226e+04 -9.38206e+04 Temperature Pressure (bar) Constr. rmsd 3.01529e+02 -1.13165e+02 1.96523e-04 DD step 32755499 load imb.: force 19.7% Step Time Lambda 32755500 655110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17342e+03 1.22683e+04 5.52020e+01 4.24780e+01 -9.08295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51808e+04 -1.53678e+04 -1.25839e+05 3.08966e+04 -9.49421e+04 Temperature Pressure (bar) Constr. rmsd 2.95541e+02 -5.39891e+01 1.90034e-04 DD step 32755999 load imb.: force 18.9% Step Time Lambda 32756000 655120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96109e+03 1.24398e+04 2.78134e+01 6.99423e+01 -9.09279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49588e+04 -1.51208e+04 -1.25509e+05 3.10922e+04 -9.44166e+04 Temperature Pressure (bar) Constr. rmsd 2.97412e+02 2.34900e+01 1.90839e-04 DD step 32756499 load imb.: force 16.9% Step Time Lambda 32756500 655130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90823e+03 1.20837e+04 3.24549e+01 7.28979e+01 -9.14296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40461e+04 -1.52471e+04 -1.25625e+05 3.13481e+04 -9.42774e+04 Temperature Pressure (bar) Constr. rmsd 2.99859e+02 -1.56257e+02 1.97097e-04 DD step 32756999 load imb.: force 20.8% Step Time Lambda 32757000 655140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05198e+03 1.24583e+04 4.43554e+01 6.67570e+01 -9.07768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54700e+04 -1.53648e+04 -1.25990e+05 3.08879e+04 -9.51024e+04 Temperature Pressure (bar) Constr. rmsd 2.95458e+02 3.63866e+01 1.92792e-04 DD step 32757499 load imb.: force 17.6% Step Time Lambda 32757500 655150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10490e+03 1.22097e+04 4.59649e+01 5.13676e+01 -9.12330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51797e+04 -1.52256e+04 -1.26226e+05 3.09003e+04 -9.53261e+04 Temperature Pressure (bar) Constr. rmsd 2.95576e+02 1.19249e+02 2.01689e-04 DD step 32757999 load imb.: force 19.2% Step Time Lambda 32758000 655160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05360e+03 1.23753e+04 3.86384e+01 7.79771e+01 -9.14824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45642e+04 -1.52605e+04 -1.25762e+05 3.14274e+04 -9.43342e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 -2.27033e+01 1.99224e-04 DD step 32758499 load imb.: force 17.2% Step Time Lambda 32758500 655170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09094e+03 1.21955e+04 2.76593e+01 6.19003e+01 -9.13963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39124e+04 -1.51701e+04 -1.25103e+05 3.12462e+04 -9.38567e+04 Temperature Pressure (bar) Constr. rmsd 2.98885e+02 -8.71893e+01 1.89032e-04 DD step 32758999 load imb.: force 17.7% Step Time Lambda 32759000 655180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16022e+03 1.22858e+04 3.24321e+01 6.79376e+01 -9.08463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49468e+04 -1.52824e+04 -1.25529e+05 3.15048e+04 -9.40243e+04 Temperature Pressure (bar) Constr. rmsd 3.01359e+02 1.18686e+01 1.92843e-04 DD step 32759499 load imb.: force 19.1% Step Time Lambda 32759500 655190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19713e+03 1.22178e+04 2.34627e+01 5.20321e+01 -9.12498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44618e+04 -1.51509e+04 -1.25372e+05 3.19630e+04 -9.34090e+04 Temperature Pressure (bar) Constr. rmsd 3.05742e+02 -1.78831e+00 2.13816e-04 DD step 32759999 load imb.: force 19.2% Step Time Lambda 32760000 655200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04095e+03 1.22770e+04 3.11233e+01 6.76068e+01 -9.10527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46994e+04 -1.52838e+04 -1.25619e+05 3.16823e+04 -9.39369e+04 Temperature Pressure (bar) Constr. rmsd 3.03057e+02 -7.06702e+01 2.08526e-04 DD step 32760499 load imb.: force 17.1% Step Time Lambda 32760500 655210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05776e+03 1.22173e+04 2.88731e+01 5.74585e+01 -9.08685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47038e+04 -1.51669e+04 -1.25378e+05 3.17765e+04 -9.36013e+04 Temperature Pressure (bar) Constr. rmsd 3.03958e+02 4.46208e+01 2.03395e-04 DD step 32760999 load imb.: force 23.1% Step Time Lambda 32761000 655220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12108e+03 1.21862e+04 2.61018e+01 4.16528e+01 -9.14003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50136e+04 -1.52414e+04 -1.26280e+05 3.11336e+04 -9.51467e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 3.49311e+01 1.92561e-04 DD step 32761499 load imb.: force 18.6% Step Time Lambda 32761500 655230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17114e+03 1.22449e+04 3.25490e+01 5.18626e+01 -9.10058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47086e+04 -1.53527e+04 -1.25567e+05 3.13175e+04 -9.42492e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 -2.52727e+01 1.97420e-04 DD step 32761999 load imb.: force 20.5% Step Time Lambda 32762000 655240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14201e+03 1.21640e+04 3.84371e+01 7.86020e+01 -9.11270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43822e+04 -1.52268e+04 -1.25313e+05 3.07682e+04 -9.45448e+04 Temperature Pressure (bar) Constr. rmsd 2.94313e+02 3.89077e+01 1.89597e-04 DD step 32762499 load imb.: force 18.8% Step Time Lambda 32762500 655250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10812e+03 1.20026e+04 3.49428e+01 6.43957e+01 -9.07507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50606e+04 -1.52155e+04 -1.25817e+05 3.15498e+04 -9.42670e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 -3.55268e+01 1.88466e-04 DD step 32762999 load imb.: force 18.2% Step Time Lambda 32763000 655260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98118e+03 1.22913e+04 3.79504e+01 6.14941e+01 -9.11010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51864e+04 -1.52160e+04 -1.26132e+05 3.16226e+04 -9.45089e+04 Temperature Pressure (bar) Constr. rmsd 3.02485e+02 -3.87973e-01 2.00626e-04 DD step 32763499 load imb.: force 21.8% Step Time Lambda 32763500 655270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13088e+03 1.22339e+04 3.34173e+01 3.96797e+01 -9.13618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46241e+04 -1.52157e+04 -1.25764e+05 3.13282e+04 -9.44356e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 -1.25628e+01 1.98836e-04 DD step 32763999 load imb.: force 20.3% Step Time Lambda 32764000 655280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20154e+03 1.21348e+04 3.61700e+01 5.47102e+01 -9.11414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55375e+04 -1.52208e+04 -1.26473e+05 3.13348e+04 -9.51377e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 -6.29582e+01 2.00142e-04 DD step 32764499 load imb.: force 18.2% Step Time Lambda 32764500 655290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13234e+03 1.20943e+04 4.21953e+01 8.87682e+01 -9.11738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46485e+04 -1.51774e+04 -1.25642e+05 3.14359e+04 -9.42061e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 3.18858e+01 2.00658e-04 DD step 32764999 load imb.: force 18.8% Step Time Lambda 32765000 655300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11650e+03 1.21283e+04 4.11364e+01 1.03783e+02 -9.11665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47723e+04 -1.53910e+04 -1.25940e+05 3.09921e+04 -9.49480e+04 Temperature Pressure (bar) Constr. rmsd 2.96455e+02 -1.11701e+01 1.97831e-04 DD step 32765499 load imb.: force 17.4% Step Time Lambda 32765500 655310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94955e+03 1.22210e+04 3.46530e+01 4.56611e+01 -9.09334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47495e+04 -1.52604e+04 -1.25692e+05 3.11796e+04 -9.45129e+04 Temperature Pressure (bar) Constr. rmsd 2.98248e+02 -6.84650e+01 1.93515e-04 DD step 32765999 load imb.: force 18.1% Step Time Lambda 32766000 655320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98856e+03 1.21871e+04 4.77302e+01 8.19807e+01 -9.11495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47690e+04 -1.50936e+04 -1.25707e+05 3.11221e+04 -9.45845e+04 Temperature Pressure (bar) Constr. rmsd 2.97698e+02 -6.36487e+01 1.99631e-04 DD step 32766499 load imb.: force 19.8% Step Time Lambda 32766500 655330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08796e+03 1.21276e+04 4.42009e+01 6.78868e+01 -9.03531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46462e+04 -1.52478e+04 -1.24920e+05 3.14007e+04 -9.35189e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 7.80357e+01 1.86510e-04 DD step 32766999 load imb.: force 18.3% Step Time Lambda 32767000 655340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09719e+03 1.24193e+04 2.60914e+01 9.24277e+01 -9.13664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44219e+04 -1.51964e+04 -1.25350e+05 3.11333e+04 -9.42164e+04 Temperature Pressure (bar) Constr. rmsd 2.97806e+02 2.97981e+01 2.01160e-04 DD step 32767499 load imb.: force 20.4% Step Time Lambda 32767500 655350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27195e+03 1.23002e+04 4.78540e+01 5.02620e+01 -9.07288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51000e+04 -1.52973e+04 -1.25456e+05 3.12362e+04 -9.42195e+04 Temperature Pressure (bar) Constr. rmsd 2.98790e+02 1.00508e+01 2.01363e-04 DD step 32767999 load imb.: force 17.4% Step Time Lambda 32768000 655360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20226e+03 1.22264e+04 3.28618e+01 8.66550e+01 -9.11519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52782e+04 -1.53471e+04 -1.26229e+05 3.11596e+04 -9.50695e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 1.42211e+01 2.02250e-04 DD step 32768499 load imb.: force 17.8% Step Time Lambda 32768500 655370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13614e+03 1.20389e+04 3.09156e+01 5.46474e+01 -9.16104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46813e+04 -1.52491e+04 -1.26280e+05 3.11178e+04 -9.51624e+04 Temperature Pressure (bar) Constr. rmsd 2.97657e+02 -5.90716e+01 1.93055e-04 DD step 32768999 load imb.: force 18.7% Step Time Lambda 32769000 655380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03280e+03 1.23855e+04 3.83568e+01 6.29226e+01 -9.09668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50603e+04 -1.53284e+04 -1.25836e+05 3.14628e+04 -9.43731e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 3.71847e+01 1.97423e-04 DD step 32769499 load imb.: force 17.1% Step Time Lambda 32769500 655390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97946e+03 1.21974e+04 3.19665e+01 4.92532e+01 -9.08001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45397e+04 -1.52029e+04 -1.25285e+05 3.13172e+04 -9.39674e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 6.60860e+01 1.94251e-04 DD step 32769999 load imb.: force 20.7% Step Time Lambda 32770000 655400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20794e+03 1.23118e+04 4.81104e+01 7.88338e+01 -9.14779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49178e+04 -1.53656e+04 -1.26115e+05 3.14746e+04 -9.46401e+04 Temperature Pressure (bar) Constr. rmsd 3.01070e+02 -4.95280e+01 1.95148e-04 DD step 32770499 load imb.: force 20.6% Step Time Lambda 32770500 655410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01330e+03 1.21869e+04 3.27276e+01 5.37517e+01 -9.11003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49848e+04 -1.52913e+04 -1.26090e+05 3.13356e+04 -9.47541e+04 Temperature Pressure (bar) Constr. rmsd 2.99740e+02 -2.53271e+01 1.91529e-04 DD step 32770999 load imb.: force 18.1% Step Time Lambda 32771000 655420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02502e+03 1.23061e+04 3.96149e+01 6.48656e+01 -9.12517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55255e+04 -1.51787e+04 -1.26520e+05 3.12633e+04 -9.52570e+04 Temperature Pressure (bar) Constr. rmsd 2.99049e+02 3.40611e+01 2.03144e-04 DD step 32771499 load imb.: force 21.8% Step Time Lambda 32771500 655430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10911e+03 1.19180e+04 2.49607e+01 8.94719e+01 -9.19600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40659e+04 -1.50486e+04 -1.25933e+05 3.17003e+04 -9.42326e+04 Temperature Pressure (bar) Constr. rmsd 3.03229e+02 -5.50642e+01 1.97926e-04 DD step 32771999 load imb.: force 19.6% Step Time Lambda 32772000 655440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07781e+03 1.21153e+04 3.16670e+01 7.45118e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47287e+04 -1.51726e+04 -1.25680e+05 3.10650e+04 -9.46155e+04 Temperature Pressure (bar) Constr. rmsd 2.97151e+02 -2.92948e+01 1.89330e-04 DD step 32772499 load imb.: force 22.6% Step Time Lambda 32772500 655450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12009e+03 1.24848e+04 2.81165e+01 6.07511e+01 -9.06673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56009e+04 -1.54430e+04 -1.26017e+05 3.12026e+04 -9.48149e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 1.89327e+01 1.88673e-04 DD step 32772999 load imb.: force 18.6% Step Time Lambda 32773000 655460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25230e+03 1.24587e+04 3.53233e+01 7.95797e+01 -9.08582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57399e+04 -1.54551e+04 -1.26227e+05 3.10786e+04 -9.51487e+04 Temperature Pressure (bar) Constr. rmsd 2.97282e+02 4.33806e+01 1.89428e-04 DD step 32773499 load imb.: force 17.1% Step Time Lambda 32773500 655470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19511e+03 1.23023e+04 3.22756e+01 7.25383e+01 -9.15990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50339e+04 -1.54227e+04 -1.26453e+05 3.15942e+04 -9.48592e+04 Temperature Pressure (bar) Constr. rmsd 3.02214e+02 4.37391e+00 2.13141e-04 DD step 32773999 load imb.: force 19.6% Step Time Lambda 32774000 655480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00242e+03 1.23384e+04 3.68637e+01 5.47780e+01 -9.17713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44526e+04 -1.53273e+04 -1.26119e+05 3.18190e+04 -9.42998e+04 Temperature Pressure (bar) Constr. rmsd 3.04364e+02 -7.75377e+01 2.10073e-04 DD step 32774499 load imb.: force 19.5% Step Time Lambda 32774500 655490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11150e+03 1.19077e+04 2.53056e+01 5.28276e+01 -9.14742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43048e+04 -1.51402e+04 -1.25822e+05 3.14639e+04 -9.43580e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 9.97348e+01 2.05250e-04 DD step 32774999 load imb.: force 20.6% Step Time Lambda 32775000 655500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07722e+03 1.25633e+04 2.67017e+01 5.54150e+01 -9.09106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55692e+04 -1.54503e+04 -1.26208e+05 3.14928e+04 -9.47147e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 7.95310e+01 2.11118e-04 DD step 32775499 load imb.: force 19.1% Step Time Lambda 32775500 655510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99105e+03 1.21733e+04 2.71523e+01 5.56588e+01 -9.18840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39868e+04 -1.50979e+04 -1.25721e+05 3.17562e+04 -9.39653e+04 Temperature Pressure (bar) Constr. rmsd 3.03763e+02 -3.45383e+01 1.95666e-04 DD step 32775999 load imb.: force 21.7% Step Time Lambda 32776000 655520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87149e+03 1.23295e+04 2.50522e+01 5.00029e+01 -9.10177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54486e+04 -1.52582e+04 -1.26448e+05 3.12227e+04 -9.52258e+04 Temperature Pressure (bar) Constr. rmsd 2.98660e+02 -5.01134e+01 1.98614e-04 DD step 32776499 load imb.: force 18.7% Step Time Lambda 32776500 655530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03484e+03 1.21906e+04 5.20502e+01 7.48553e+01 -9.19249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43943e+04 -1.52053e+04 -1.26172e+05 3.11749e+04 -9.49972e+04 Temperature Pressure (bar) Constr. rmsd 2.98203e+02 1.52060e+01 1.85649e-04 DD step 32776999 load imb.: force 17.3% Step Time Lambda 32777000 655540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11348e+03 1.22770e+04 4.02043e+01 4.61280e+01 -9.10164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54706e+04 -1.53318e+04 -1.26342e+05 3.18612e+04 -9.44807e+04 Temperature Pressure (bar) Constr. rmsd 3.04768e+02 9.04832e+00 1.99181e-04 DD step 32777499 load imb.: force 19.9% Step Time Lambda 32777500 655550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02489e+03 1.19976e+04 3.47287e+01 9.81867e+01 -9.15600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40001e+04 -1.51640e+04 -1.25569e+05 3.14487e+04 -9.41200e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 1.10415e+01 1.92412e-04 DD step 32777999 load imb.: force 19.7% Step Time Lambda 32778000 655560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16175e+03 1.21506e+04 1.91369e+01 4.75985e+01 -9.12764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45534e+04 -1.52894e+04 -1.25740e+05 3.11833e+04 -9.45568e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 -5.06061e+01 1.85983e-04 DD step 32778499 load imb.: force 17.7% Step Time Lambda 32778500 655570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09938e+03 1.24909e+04 2.90926e+01 7.82811e+01 -9.12818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53267e+04 -1.53933e+04 -1.26304e+05 3.14024e+04 -9.49018e+04 Temperature Pressure (bar) Constr. rmsd 3.00379e+02 3.59275e+01 1.95029e-04 DD step 32778999 load imb.: force 17.8% Step Time Lambda 32779000 655580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97235e+03 1.22358e+04 4.23914e+01 5.40244e+01 -9.08557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44292e+04 -1.52126e+04 -1.25193e+05 3.13195e+04 -9.38733e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 -2.64008e+01 1.99769e-04 DD step 32779499 load imb.: force 18.2% Step Time Lambda 32779500 655590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89900e+03 1.18461e+04 3.46773e+01 5.89130e+01 -9.17037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40698e+04 -1.50889e+04 -1.26024e+05 3.12770e+04 -9.47468e+04 Temperature Pressure (bar) Constr. rmsd 2.99180e+02 2.27576e+01 1.97435e-04 DD step 32779999 load imb.: force 16.3% Step Time Lambda 32780000 655600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27796e+03 1.22645e+04 4.15419e+01 4.55876e+01 -9.09114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51794e+04 -1.53862e+04 -1.25847e+05 3.19906e+04 -9.38568e+04 Temperature Pressure (bar) Constr. rmsd 3.06006e+02 7.68595e+01 2.05626e-04 DD step 32780499 load imb.: force 19.6% Step Time Lambda 32780500 655610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15340e+03 1.24445e+04 3.91189e+01 4.99092e+01 -9.19532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54201e+04 -1.54793e+04 -1.27166e+05 3.07805e+04 -9.63852e+04 Temperature Pressure (bar) Constr. rmsd 2.94431e+02 -1.24286e+01 1.86532e-04 DD step 32780999 load imb.: force 21.3% Step Time Lambda 32781000 655620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94955e+03 1.22947e+04 4.14467e+01 5.16683e+01 -9.09402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43725e+04 -1.52313e+04 -1.25207e+05 3.12911e+04 -9.39155e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 -7.80587e+01 2.05569e-04 DD step 32781499 load imb.: force 20.7% Step Time Lambda 32781500 655630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92126e+03 1.24528e+04 4.67682e+01 6.82201e+01 -9.12394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53167e+04 -1.53521e+04 -1.26419e+05 3.11675e+04 -9.52517e+04 Temperature Pressure (bar) Constr. rmsd 2.98132e+02 -4.78733e+01 2.01819e-04 DD step 32781999 load imb.: force 18.9% Step Time Lambda 32782000 655640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13651e+03 1.23720e+04 4.34000e+01 5.58378e+01 -9.14564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58819e+04 -1.54969e+04 -1.27227e+05 3.13479e+04 -9.58796e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 6.84892e+01 1.89044e-04 DD step 32782499 load imb.: force 20.6% Step Time Lambda 32782500 655650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96972e+03 1.19699e+04 3.71642e+01 4.34357e+01 -9.13173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44131e+04 -1.52000e+04 -1.25910e+05 3.11798e+04 -9.47305e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 2.59966e+00 1.93687e-04 DD step 32782999 load imb.: force 17.8% Step Time Lambda 32783000 655660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13106e+03 1.20997e+04 2.73944e+01 7.19160e+01 -9.16572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42859e+04 -1.52600e+04 -1.25873e+05 3.10854e+04 -9.47877e+04 Temperature Pressure (bar) Constr. rmsd 2.97347e+02 8.01576e-02 1.90432e-04 DD step 32783499 load imb.: force 17.5% Step Time Lambda 32783500 655670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02341e+03 1.21998e+04 3.05728e+01 4.77376e+01 -9.09686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46545e+04 -1.52206e+04 -1.25542e+05 3.16685e+04 -9.38737e+04 Temperature Pressure (bar) Constr. rmsd 3.02924e+02 8.46437e+01 1.95923e-04 DD step 32783999 load imb.: force 21.1% Step Time Lambda 32784000 655680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18144e+03 1.22656e+04 3.84009e+01 4.90584e+01 -9.09413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48458e+04 -1.52969e+04 -1.25549e+05 3.15494e+04 -9.40001e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 -7.48156e-01 1.93339e-04 DD step 32784499 load imb.: force 18.9% Step Time Lambda 32784500 655690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09965e+03 1.21193e+04 3.40235e+01 3.46560e+01 -9.09768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48267e+04 -1.52603e+04 -1.25776e+05 3.17699e+04 -9.40063e+04 Temperature Pressure (bar) Constr. rmsd 3.03895e+02 -8.11720e+01 2.01093e-04 DD step 32784999 load imb.: force 19.8% Step Time Lambda 32785000 655700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00383e+03 1.23036e+04 3.48108e+01 5.31787e+01 -9.10058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51940e+04 -1.52888e+04 -1.26093e+05 3.15829e+04 -9.45103e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 8.30568e+01 2.04356e-04 DD step 32785499 load imb.: force 21.1% Step Time Lambda 32785500 655710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30154e+03 1.23529e+04 2.48028e+01 5.82469e+01 -9.13740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50434e+04 -1.53636e+04 -1.26043e+05 3.15911e+04 -9.44524e+04 Temperature Pressure (bar) Constr. rmsd 3.02184e+02 4.17711e+00 2.06223e-04 DD step 32785999 load imb.: force 24.0% Step Time Lambda 32786000 655720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05285e+03 1.24785e+04 3.16604e+01 8.44891e+01 -9.08160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50292e+04 -1.53430e+04 -1.25541e+05 3.14710e+04 -9.40696e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 -9.68653e+01 1.99619e-04 DD step 32786499 load imb.: force 17.4% Step Time Lambda 32786500 655730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07665e+03 1.23001e+04 2.78388e+01 5.53117e+01 -9.11846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43036e+04 -1.52242e+04 -1.25252e+05 3.11367e+04 -9.41158e+04 Temperature Pressure (bar) Constr. rmsd 2.97838e+02 -6.68652e+01 1.92284e-04 DD step 32786999 load imb.: force 18.2% Step Time Lambda 32787000 655740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97312e+03 1.23132e+04 5.45944e+01 5.35577e+01 -9.13726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50593e+04 -1.52842e+04 -1.26322e+05 3.19435e+04 -9.43782e+04 Temperature Pressure (bar) Constr. rmsd 3.05555e+02 2.89699e+01 1.99763e-04 DD step 32787499 load imb.: force 16.7% Step Time Lambda 32787500 655750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95193e+03 1.21383e+04 2.67453e+01 7.03379e+01 -9.11989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44653e+04 -1.53323e+04 -1.25809e+05 3.10657e+04 -9.47434e+04 Temperature Pressure (bar) Constr. rmsd 2.97159e+02 3.36850e+01 1.90459e-04 DD step 32787999 load imb.: force 20.9% Step Time Lambda 32788000 655760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02494e+03 1.21193e+04 4.79665e+01 8.78938e+01 -9.11969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44049e+04 -1.52239e+04 -1.25545e+05 3.12768e+04 -9.42687e+04 Temperature Pressure (bar) Constr. rmsd 2.99178e+02 -1.11305e+02 1.83269e-04 DD step 32788499 load imb.: force 18.5% Step Time Lambda 32788500 655770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23870e+03 1.22731e+04 4.39595e+01 3.71810e+01 -9.18178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49813e+04 -1.52834e+04 -1.26489e+05 3.12722e+04 -9.52172e+04 Temperature Pressure (bar) Constr. rmsd 2.99134e+02 9.93958e+01 1.99076e-04 DD step 32788999 load imb.: force 16.3% Step Time Lambda 32789000 655780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14558e+03 1.21137e+04 3.74401e+01 3.36649e+01 -9.13445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52495e+04 -1.52411e+04 -1.26505e+05 3.16351e+04 -9.48697e+04 Temperature Pressure (bar) Constr. rmsd 3.02605e+02 -1.51926e+01 1.89234e-04 DD step 32789499 load imb.: force 19.2% Step Time Lambda 32789500 655790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00434e+03 1.19906e+04 5.00088e+01 7.09581e+01 -9.16120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46267e+04 -1.51276e+04 -1.26250e+05 3.13080e+04 -9.49425e+04 Temperature Pressure (bar) Constr. rmsd 2.99476e+02 -1.46442e+01 1.96283e-04 DD step 32789999 load imb.: force 19.5% Step Time Lambda 32790000 655800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09666e+03 1.21981e+04 4.04407e+01 5.53059e+01 -9.13168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45360e+04 -1.52339e+04 -1.25696e+05 3.05396e+04 -9.51566e+04 Temperature Pressure (bar) Constr. rmsd 2.92127e+02 1.55510e+02 1.89459e-04 DD step 32790499 load imb.: force 19.9% Step Time Lambda 32790500 655810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94515e+03 1.23103e+04 3.79844e+01 7.69684e+01 -9.08669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50769e+04 -1.53163e+04 -1.25890e+05 3.12471e+04 -9.46426e+04 Temperature Pressure (bar) Constr. rmsd 2.98894e+02 -4.82915e+00 1.88537e-04 DD step 32790999 load imb.: force 21.2% Step Time Lambda 32791000 655820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08161e+03 1.22669e+04 3.05462e+01 7.93820e+01 -9.10461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54187e+04 -1.53084e+04 -1.26315e+05 3.09674e+04 -9.53474e+04 Temperature Pressure (bar) Constr. rmsd 2.96218e+02 -3.85544e+01 1.91222e-04 DD step 32791499 load imb.: force 20.0% Step Time Lambda 32791500 655830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98184e+03 1.22038e+04 5.11415e+01 4.42534e+01 -9.15766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53851e+04 -1.52292e+04 -1.26910e+05 3.13600e+04 -9.55498e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 6.86087e+01 1.89282e-04 DD step 32791999 load imb.: force 16.8% Step Time Lambda 32792000 655840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10100e+03 1.23679e+04 3.91290e+01 4.80540e+01 -9.13718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49571e+04 -1.53645e+04 -1.26137e+05 3.11469e+04 -9.49904e+04 Temperature Pressure (bar) Constr. rmsd 2.97936e+02 4.06582e+01 1.88974e-04 DD step 32792499 load imb.: force 18.0% Step Time Lambda 32792500 655850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01695e+03 1.22396e+04 4.00474e+01 5.27761e+01 -9.11692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46822e+04 -1.52065e+04 -1.25709e+05 3.13155e+04 -9.43930e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 5.47408e+01 1.95986e-04 DD step 32792999 load imb.: force 21.3% Step Time Lambda 32793000 655860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10716e+03 1.21790e+04 3.86891e+01 6.02906e+01 -9.12186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49727e+04 -1.52404e+04 -1.26047e+05 3.12622e+04 -9.47844e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 7.55702e+01 1.79313e-04 DD step 32793499 load imb.: force 21.8% Step Time Lambda 32793500 655870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31978e+03 1.22806e+04 4.57854e+01 6.52048e+01 -9.16293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47003e+04 -1.54886e+04 -1.26107e+05 3.13993e+04 -9.47076e+04 Temperature Pressure (bar) Constr. rmsd 3.00350e+02 5.30005e+00 1.94254e-04 DD step 32793999 load imb.: force 19.6% Step Time Lambda 32794000 655880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01123e+03 1.21604e+04 6.19784e+01 7.37277e+01 -9.09637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50936e+04 -1.53189e+04 -1.26069e+05 3.15995e+04 -9.44692e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 1.52767e+01 1.83679e-04 DD step 32794499 load imb.: force 21.3% Step Time Lambda 32794500 655890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97124e+03 1.22217e+04 3.80955e+01 6.69751e+01 -9.11557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51315e+04 -1.52038e+04 -1.26193e+05 3.16520e+04 -9.45409e+04 Temperature Pressure (bar) Constr. rmsd 3.02767e+02 -3.23290e+00 1.78170e-04 DD step 32794999 load imb.: force 16.8% Step Time Lambda 32795000 655900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02068e+03 1.23683e+04 3.75246e+01 7.34955e+01 -9.13552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55483e+04 -1.54755e+04 -1.26879e+05 3.12124e+04 -9.56667e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 2.79141e+01 1.94585e-04 DD step 32795499 load imb.: force 23.1% Step Time Lambda 32795500 655910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00807e+03 1.25082e+04 4.09932e+01 6.32744e+01 -9.14179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49729e+04 -1.53768e+04 -1.26147e+05 3.15505e+04 -9.45966e+04 Temperature Pressure (bar) Constr. rmsd 3.01796e+02 -5.62597e+01 2.01688e-04 DD step 32795999 load imb.: force 20.9% Step Time Lambda 32796000 655920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19342e+03 1.23506e+04 3.81992e+01 6.27524e+01 -9.10585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49498e+04 -1.53605e+04 -1.25724e+05 3.15033e+04 -9.42205e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 -5.52371e+00 1.87886e-04 DD step 32796499 load imb.: force 18.7% Step Time Lambda 32796500 655930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97167e+03 1.20957e+04 5.01827e+01 5.90075e+01 -9.06631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47396e+04 -1.51382e+04 -1.25364e+05 3.20205e+04 -9.33437e+04 Temperature Pressure (bar) Constr. rmsd 3.06292e+02 -2.75855e+01 2.03076e-04 DD step 32796999 load imb.: force 19.0% Step Time Lambda 32797000 655940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13241e+03 1.22372e+04 2.75186e+01 6.55397e+01 -9.18308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40218e+04 -1.52855e+04 -1.25675e+05 3.16965e+04 -9.39789e+04 Temperature Pressure (bar) Constr. rmsd 3.03192e+02 -2.16823e+00 1.93991e-04 DD step 32797499 load imb.: force 17.5% Step Time Lambda 32797500 655950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03845e+03 1.20239e+04 4.99797e+01 7.06677e+01 -9.08335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45424e+04 -1.51564e+04 -1.25349e+05 3.14631e+04 -9.38862e+04 Temperature Pressure (bar) Constr. rmsd 3.00960e+02 1.88221e+01 1.99788e-04 DD step 32797999 load imb.: force 18.3% Step Time Lambda 32798000 655960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16011e+03 1.23136e+04 3.21296e+01 6.56660e+01 -9.10008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52306e+04 -1.53763e+04 -1.26036e+05 3.11931e+04 -9.48431e+04 Temperature Pressure (bar) Constr. rmsd 2.98377e+02 -7.13527e+00 1.90782e-04 DD step 32798499 load imb.: force 17.9% Step Time Lambda 32798500 655970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14578e+03 1.21802e+04 3.77819e+01 6.84760e+01 -9.11535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47931e+04 -1.53928e+04 -1.25907e+05 3.12995e+04 -9.46077e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 3.51997e+01 1.94852e-04 DD step 32798999 load imb.: force 19.1% Step Time Lambda 32799000 655980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15758e+03 1.22031e+04 3.09545e+01 6.42942e+01 -9.09366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46980e+04 -1.53211e+04 -1.25500e+05 3.14943e+04 -9.40055e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -2.62083e+00 2.08247e-04 DD step 32799499 load imb.: force 21.7% Step Time Lambda 32799500 655990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09421e+03 1.22762e+04 2.65779e+01 6.00297e+01 -9.12602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47652e+04 -1.54106e+04 -1.25979e+05 3.17137e+04 -9.42654e+04 Temperature Pressure (bar) Constr. rmsd 3.03357e+02 1.41715e+01 2.07769e-04 DD step 32799999 load imb.: force 19.0% Step Time Lambda 32800000 656000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91022e+03 1.22529e+04 2.73784e+01 7.34970e+01 -9.09040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49459e+04 -1.53219e+04 -1.25908e+05 3.18345e+04 -9.40732e+04 Temperature Pressure (bar) Constr. rmsd 3.04513e+02 1.63083e+01 1.93745e-04 DD step 32800499 load imb.: force 19.6% Step Time Lambda 32800500 656010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98791e+03 1.20309e+04 4.42911e+01 6.48589e+01 -9.16102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41530e+04 -1.51461e+04 -1.25781e+05 3.14137e+04 -9.43677e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 -3.75328e+01 1.84551e-04 DD step 32800999 load imb.: force 17.1% Step Time Lambda 32801000 656020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23724e+03 1.21184e+04 3.65418e+01 8.23766e+01 -9.15616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46448e+04 -1.52622e+04 -1.25994e+05 3.15022e+04 -9.44917e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 -9.51200e+01 1.89212e-04 DD step 32801499 load imb.: force 18.1% Step Time Lambda 32801500 656030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17129e+03 1.20536e+04 3.90451e+01 5.89299e+01 -9.12752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48074e+04 -1.52305e+04 -1.25990e+05 3.15060e+04 -9.44842e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -2.35531e+01 2.05421e-04 DD step 32801999 load imb.: force 17.0% Step Time Lambda 32802000 656040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08090e+03 1.24270e+04 2.96601e+01 5.43860e+01 -9.09600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51367e+04 -1.53771e+04 -1.25882e+05 3.11624e+04 -9.47193e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 -4.13867e+01 2.07762e-04 DD step 32802499 load imb.: force 18.7% Step Time Lambda 32802500 656050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09204e+03 1.22636e+04 3.86282e+01 6.20694e+01 -9.19233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45556e+04 -1.53472e+04 -1.26370e+05 3.11154e+04 -9.52544e+04 Temperature Pressure (bar) Constr. rmsd 2.97634e+02 -2.53972e+01 2.06532e-04 DD step 32802999 load imb.: force 23.6% Step Time Lambda 32803000 656060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25271e+03 1.22655e+04 4.12803e+01 5.52425e+01 -9.18465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53077e+04 -1.54583e+04 -1.26998e+05 3.10460e+04 -9.59516e+04 Temperature Pressure (bar) Constr. rmsd 2.96970e+02 -9.55256e+01 1.89544e-04 DD step 32803499 load imb.: force 18.9% Step Time Lambda 32803500 656070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08641e+03 1.23049e+04 2.83188e+01 7.27597e+01 -9.09705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50397e+04 -1.52460e+04 -1.25764e+05 3.15949e+04 -9.41690e+04 Temperature Pressure (bar) Constr. rmsd 3.02220e+02 -3.66936e+01 1.96845e-04 DD step 32803999 load imb.: force 17.4% Step Time Lambda 32804000 656080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07818e+03 1.23579e+04 3.93843e+01 5.89958e+01 -9.12555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51009e+04 -1.53477e+04 -1.26170e+05 3.16066e+04 -9.45631e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 9.48715e+01 1.86230e-04 DD step 32804499 load imb.: force 20.9% Step Time Lambda 32804500 656090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06566e+03 1.22608e+04 5.17023e+01 4.79360e+01 -9.07914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49171e+04 -1.53764e+04 -1.25659e+05 3.09804e+04 -9.46785e+04 Temperature Pressure (bar) Constr. rmsd 2.96343e+02 2.11836e+01 1.93614e-04 DD step 32804999 load imb.: force 21.8% Step Time Lambda 32805000 656100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01610e+03 1.21810e+04 5.23471e+01 8.18190e+01 -9.09962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49530e+04 -1.52166e+04 -1.25834e+05 3.17216e+04 -9.41129e+04 Temperature Pressure (bar) Constr. rmsd 3.03432e+02 7.70242e+01 1.82550e-04 DD step 32805499 load imb.: force 19.3% Step Time Lambda 32805500 656110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14896e+03 1.25606e+04 3.46324e+01 5.77587e+01 -9.06854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55025e+04 -1.54656e+04 -1.25852e+05 3.15406e+04 -9.43109e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 1.70483e+02 2.10248e-04 DD step 32805999 load imb.: force 19.8% Step Time Lambda 32806000 656120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02430e+03 1.20270e+04 3.50675e+01 6.57988e+01 -9.12962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51784e+04 -1.52640e+04 -1.26586e+05 3.16728e+04 -9.49136e+04 Temperature Pressure (bar) Constr. rmsd 3.02966e+02 7.15682e+01 2.05599e-04 DD step 32806499 load imb.: force 18.6% Step Time Lambda 32806500 656130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06716e+03 1.23810e+04 4.36223e+01 5.73526e+01 -9.10808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58233e+04 -1.54100e+04 -1.26765e+05 3.12382e+04 -9.55266e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 -4.17533e+01 1.98583e-04 DD step 32806999 load imb.: force 17.5% Step Time Lambda 32807000 656140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07249e+03 1.23033e+04 4.69140e+01 4.68120e+01 -9.14264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44319e+04 -1.52861e+04 -1.25675e+05 3.13893e+04 -9.42856e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 4.38122e+00 1.94376e-04 DD step 32807499 load imb.: force 16.7% Step Time Lambda 32807500 656150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90039e+03 1.25334e+04 4.47048e+01 8.90454e+01 -9.09505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49371e+04 -1.53414e+04 -1.25662e+05 3.12978e+04 -9.43638e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 7.22089e+01 2.11511e-04 DD step 32807999 load imb.: force 17.4% Step Time Lambda 32808000 656160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94338e+03 1.22843e+04 2.10762e+01 5.98481e+01 -9.11968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52672e+04 -1.53438e+04 -1.26499e+05 3.18067e+04 -9.46925e+04 Temperature Pressure (bar) Constr. rmsd 3.04246e+02 -1.01153e+02 2.01097e-04 DD step 32808499 load imb.: force 19.1% Step Time Lambda 32808500 656170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19231e+03 1.23986e+04 3.84127e+01 6.42696e+01 -9.12242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51213e+04 -1.53957e+04 -1.26048e+05 3.15648e+04 -9.44828e+04 Temperature Pressure (bar) Constr. rmsd 3.01933e+02 1.08899e+02 1.84246e-04 DD step 32808999 load imb.: force 19.4% Step Time Lambda 32809000 656180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08541e+03 1.21218e+04 3.82621e+01 5.92418e+01 -9.09918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41540e+04 -1.52880e+04 -1.25129e+05 3.12655e+04 -9.38635e+04 Temperature Pressure (bar) Constr. rmsd 2.99070e+02 -9.96935e+01 1.84872e-04 DD step 32809499 load imb.: force 18.1% Step Time Lambda 32809500 656190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91111e+03 1.23070e+04 4.10489e+01 4.90112e+01 -9.11671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44478e+04 -1.51747e+04 -1.25482e+05 3.14116e+04 -9.40699e+04 Temperature Pressure (bar) Constr. rmsd 3.00467e+02 -4.58579e+01 1.97483e-04 DD step 32809999 load imb.: force 18.6% Step Time Lambda 32810000 656200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96170e+03 1.21551e+04 4.26989e+01 5.93065e+01 -9.14397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43005e+04 -1.52119e+04 -1.25733e+05 3.13308e+04 -9.44025e+04 Temperature Pressure (bar) Constr. rmsd 2.99694e+02 -1.15798e+01 1.97849e-04 DD step 32810499 load imb.: force 17.9% Step Time Lambda 32810500 656210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23008e+03 1.23263e+04 2.39977e+01 7.08055e+01 -9.07481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57751e+04 -1.53128e+04 -1.26185e+05 3.09277e+04 -9.52570e+04 Temperature Pressure (bar) Constr. rmsd 2.95839e+02 2.19320e+01 2.01090e-04 DD step 32810999 load imb.: force 18.8% Step Time Lambda 32811000 656220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22444e+03 1.19517e+04 2.91279e+01 5.41093e+01 -9.10203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40584e+04 -1.50467e+04 -1.24866e+05 3.10681e+04 -9.37979e+04 Temperature Pressure (bar) Constr. rmsd 2.97181e+02 -7.57223e+01 1.96075e-04 DD step 32811499 load imb.: force 21.4% Step Time Lambda 32811500 656230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90757e+03 1.23283e+04 3.06866e+01 7.16562e+01 -9.10909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49262e+04 -1.52268e+04 -1.25906e+05 3.15039e+04 -9.44018e+04 Temperature Pressure (bar) Constr. rmsd 3.01350e+02 3.41554e+00 1.87110e-04 DD step 32811999 load imb.: force 17.7% Step Time Lambda 32812000 656240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19769e+03 1.22494e+04 4.87218e+01 7.23558e+01 -9.07405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49304e+04 -1.52069e+04 -1.25310e+05 3.14999e+04 -9.38098e+04 Temperature Pressure (bar) Constr. rmsd 3.01312e+02 1.68243e+01 1.95191e-04 DD step 32812499 load imb.: force 19.2% Step Time Lambda 32812500 656250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13685e+03 1.23292e+04 2.11497e+01 8.68489e+01 -9.12608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51698e+04 -1.54137e+04 -1.26270e+05 3.13579e+04 -9.49123e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 -1.01000e+02 1.94335e-04 DD step 32812999 load imb.: force 22.7% Step Time Lambda 32813000 656260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85862e+03 1.23055e+04 3.68726e+01 5.62587e+01 -9.08291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48499e+04 -1.52890e+04 -1.25711e+05 3.14317e+04 -9.42791e+04 Temperature Pressure (bar) Constr. rmsd 3.00659e+02 -5.51600e+01 2.06878e-04 DD step 32813499 load imb.: force 17.1% Step Time Lambda 32813500 656270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19193e+03 1.21615e+04 4.78925e+01 6.17425e+01 -9.09852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44915e+04 -1.52366e+04 -1.25250e+05 3.14704e+04 -9.37798e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 -7.39489e+01 1.91333e-04 DD step 32813999 load imb.: force 16.6% Step Time Lambda 32814000 656280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90968e+03 1.20516e+04 1.37027e+01 6.60404e+01 -9.10382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47530e+04 -1.50882e+04 -1.25838e+05 3.12166e+04 -9.46218e+04 Temperature Pressure (bar) Constr. rmsd 2.98602e+02 9.66400e+00 1.89063e-04 DD step 32814499 load imb.: force 18.6% Step Time Lambda 32814500 656290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96976e+03 1.22024e+04 2.90362e+01 5.75294e+01 -9.16602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45482e+04 -1.52899e+04 -1.26240e+05 3.12931e+04 -9.49465e+04 Temperature Pressure (bar) Constr. rmsd 2.99334e+02 -1.51387e+02 1.95943e-04 DD step 32814999 load imb.: force 18.2% Step Time Lambda 32815000 656300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98224e+03 1.21160e+04 3.15361e+01 4.89053e+01 -9.08168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45403e+04 -1.52214e+04 -1.25400e+05 3.09525e+04 -9.44473e+04 Temperature Pressure (bar) Constr. rmsd 2.96076e+02 -3.58729e+01 1.85449e-04 DD step 32815499 load imb.: force 18.0% Step Time Lambda 32815500 656310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13015e+03 1.23519e+04 3.63068e+01 5.32954e+01 -9.11801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50406e+04 -1.54211e+04 -1.26070e+05 3.09390e+04 -9.51312e+04 Temperature Pressure (bar) Constr. rmsd 2.95946e+02 2.98244e+01 1.87902e-04 DD step 32815999 load imb.: force 19.6% Step Time Lambda 32816000 656320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32884e+03 1.22532e+04 3.72590e+01 5.61706e+01 -9.14357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47023e+04 -1.52625e+04 -1.25725e+05 3.11780e+04 -9.45471e+04 Temperature Pressure (bar) Constr. rmsd 2.98233e+02 2.11114e+00 1.93040e-04 DD step 32816499 load imb.: force 17.2% Step Time Lambda 32816500 656330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07204e+03 1.21301e+04 4.09820e+01 6.07771e+01 -9.11099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51354e+04 -1.52067e+04 -1.26148e+05 3.10280e+04 -9.51202e+04 Temperature Pressure (bar) Constr. rmsd 2.96798e+02 -5.61136e+01 2.06727e-04 DD step 32816999 load imb.: force 21.7% Step Time Lambda 32817000 656340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09425e+03 1.20538e+04 3.80858e+01 6.71470e+01 -9.11327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49698e+04 -1.52519e+04 -1.26101e+05 3.12159e+04 -9.48852e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 4.10184e+01 1.84801e-04 DD step 32817499 load imb.: force 18.0% Step Time Lambda 32817500 656350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92764e+03 1.23364e+04 2.04493e+01 6.53074e+01 -9.09589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54594e+04 -1.52046e+04 -1.26273e+05 3.12841e+04 -9.49889e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 -1.02827e+01 1.98145e-04 DD step 32817999 load imb.: force 16.3% Step Time Lambda 32818000 656360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05609e+03 1.22504e+04 4.91104e+01 5.12582e+01 -9.13833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51959e+04 -1.53010e+04 -1.26473e+05 3.12460e+04 -9.52273e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 3.85350e+01 1.99045e-04 DD step 32818499 load imb.: force 16.1% Step Time Lambda 32818500 656370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06888e+03 1.21343e+04 3.57743e+01 6.61600e+01 -9.16049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45649e+04 -1.52708e+04 -1.26135e+05 3.17073e+04 -9.44282e+04 Temperature Pressure (bar) Constr. rmsd 3.03295e+02 -7.59076e+00 1.94852e-04 DD step 32818999 load imb.: force 19.5% Step Time Lambda 32819000 656380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14647e+03 1.21618e+04 4.82279e+01 6.73754e+01 -9.07526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46033e+04 -1.54420e+04 -1.25374e+05 3.16377e+04 -9.37363e+04 Temperature Pressure (bar) Constr. rmsd 3.02630e+02 1.78060e+00 2.04633e-04 DD step 32819499 load imb.: force 19.2% Step Time Lambda 32819500 656390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14870e+03 1.23417e+04 4.90755e+01 4.03007e+01 -9.13592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50054e+04 -1.54024e+04 -1.26187e+05 3.12162e+04 -9.49710e+04 Temperature Pressure (bar) Constr. rmsd 2.98598e+02 -2.21001e+01 1.97337e-04 DD step 32819999 load imb.: force 21.8% Step Time Lambda 32820000 656400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15568e+03 1.23320e+04 3.58171e+01 4.72782e+01 -9.15029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51937e+04 -1.53483e+04 -1.26474e+05 3.14533e+04 -9.50207e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 -9.51145e+01 2.01329e-04 DD step 32820499 load imb.: force 20.6% Step Time Lambda 32820500 656410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97610e+03 1.22776e+04 4.08893e+01 9.58836e+01 -9.08483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52074e+04 -1.52244e+04 -1.25890e+05 3.11410e+04 -9.47487e+04 Temperature Pressure (bar) Constr. rmsd 2.97879e+02 5.20043e+01 1.98730e-04 DD step 32820999 load imb.: force 21.1% Step Time Lambda 32821000 656420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07331e+03 1.22114e+04 5.04372e+01 4.78166e+01 -9.13267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45736e+04 -1.52822e+04 -1.25799e+05 3.13247e+04 -9.44748e+04 Temperature Pressure (bar) Constr. rmsd 2.99636e+02 5.65453e+00 2.01427e-04 DD step 32821499 load imb.: force 15.3% Step Time Lambda 32821500 656430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37809e+03 1.20828e+04 5.60859e+01 7.17382e+01 -9.13451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51354e+04 -1.53291e+04 -1.26221e+05 3.18357e+04 -9.43853e+04 Temperature Pressure (bar) Constr. rmsd 3.04524e+02 7.49252e+01 1.98798e-04 DD step 32821999 load imb.: force 18.2% Step Time Lambda 32822000 656440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22515e+03 1.22001e+04 5.22552e+01 7.55247e+01 -9.15071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48091e+04 -1.52891e+04 -1.26052e+05 3.18296e+04 -9.42226e+04 Temperature Pressure (bar) Constr. rmsd 3.04465e+02 6.76135e+01 1.88873e-04 DD step 32822499 load imb.: force 20.4% Step Time Lambda 32822500 656450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03792e+03 1.22229e+04 4.09560e+01 8.61523e+01 -9.07112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54846e+04 -1.53040e+04 -1.26112e+05 3.13895e+04 -9.47224e+04 Temperature Pressure (bar) Constr. rmsd 3.00256e+02 -4.94749e+01 2.02543e-04 DD step 32822999 load imb.: force 20.5% Step Time Lambda 32823000 656460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03685e+03 1.23377e+04 3.53437e+01 6.78170e+01 -9.14920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49211e+04 -1.53345e+04 -1.26270e+05 3.11075e+04 -9.51624e+04 Temperature Pressure (bar) Constr. rmsd 2.97559e+02 1.35601e+02 1.92303e-04 DD step 32823499 load imb.: force 20.0% Step Time Lambda 32823500 656470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20714e+03 1.22621e+04 5.60814e+01 7.16691e+01 -9.16049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47781e+04 -1.52415e+04 -1.26028e+05 3.14557e+04 -9.45718e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 9.99325e-01 2.05600e-04 DD step 32823999 load imb.: force 18.0% Step Time Lambda 32824000 656480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14293e+03 1.22033e+04 2.44751e+01 5.67304e+01 -9.16204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46200e+04 -1.53343e+04 -1.26147e+05 3.12722e+04 -9.48751e+04 Temperature Pressure (bar) Constr. rmsd 2.99134e+02 -1.26927e+02 2.03345e-04 DD step 32824499 load imb.: force 21.4% Step Time Lambda 32824500 656490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11656e+03 1.21244e+04 1.92767e+01 5.83062e+01 -9.12094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51023e+04 -1.52870e+04 -1.26280e+05 3.11511e+04 -9.51290e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 1.18305e+02 1.92907e-04 DD step 32824999 load imb.: force 21.2% Step Time Lambda 32825000 656500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07397e+03 1.24731e+04 2.77259e+01 5.18421e+01 -9.11558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51371e+04 -1.53580e+04 -1.26024e+05 3.16217e+04 -9.44026e+04 Temperature Pressure (bar) Constr. rmsd 3.02477e+02 1.89232e+01 2.12217e-04 DD step 32825499 load imb.: force 20.0% Step Time Lambda 32825500 656510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11577e+03 1.20409e+04 3.76457e+01 5.66768e+01 -9.13603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46649e+04 -1.51077e+04 -1.25882e+05 3.10542e+04 -9.48277e+04 Temperature Pressure (bar) Constr. rmsd 2.97049e+02 2.63350e+01 1.93782e-04 DD step 32825999 load imb.: force 18.7% Step Time Lambda 32826000 656520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12235e+03 1.22419e+04 3.22096e+01 4.02826e+01 -9.10181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48904e+04 -1.52753e+04 -1.25747e+05 3.12589e+04 -9.44882e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 -5.90436e+01 2.01216e-04 DD step 32826499 load imb.: force 17.6% Step Time Lambda 32826500 656530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89013e+03 1.19731e+04 4.13427e+01 6.25510e+01 -9.10489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46891e+04 -1.51012e+04 -1.25872e+05 3.14737e+04 -9.43984e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 1.91011e+01 1.94904e-04 DD step 32826999 load imb.: force 24.6% Step Time Lambda 32827000 656540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12337e+03 1.22125e+04 3.10678e+01 4.54276e+01 -9.14883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49928e+04 -1.52261e+04 -1.26295e+05 3.14527e+04 -9.48422e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 -1.60719e+01 1.92348e-04 DD step 32827499 load imb.: force 17.2% Step Time Lambda 32827500 656550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08422e+03 1.22202e+04 3.44072e+01 8.78134e+01 -9.12482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47428e+04 -1.52605e+04 -1.25825e+05 3.15734e+04 -9.42514e+04 Temperature Pressure (bar) Constr. rmsd 3.02015e+02 3.59348e+01 1.97945e-04 DD step 32827999 load imb.: force 19.0% Step Time Lambda 32828000 656560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31629e+03 1.21904e+04 4.06945e+01 5.66699e+01 -9.17131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51946e+04 -1.53150e+04 -1.26619e+05 3.15452e+04 -9.50734e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 3.08468e+01 1.96921e-04 DD step 32828499 load imb.: force 17.4% Step Time Lambda 32828500 656570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17819e+03 1.20805e+04 4.53506e+01 7.55958e+01 -9.10809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52370e+04 -1.52025e+04 -1.26141e+05 3.13614e+04 -9.47794e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 3.10100e+01 1.92875e-04 DD step 32828999 load imb.: force 19.8% Step Time Lambda 32829000 656580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93293e+03 1.22816e+04 4.56986e+01 4.04543e+01 -9.09714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47499e+04 -1.53020e+04 -1.25723e+05 3.10720e+04 -9.46507e+04 Temperature Pressure (bar) Constr. rmsd 2.97219e+02 -8.08570e+01 1.92156e-04 DD step 32829499 load imb.: force 19.6% Step Time Lambda 32829500 656590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04588e+03 1.23150e+04 5.23692e+01 8.82412e+01 -9.12451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50353e+04 -1.53303e+04 -1.26109e+05 3.14927e+04 -9.46164e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 3.57294e+01 1.89184e-04 DD step 32829999 load imb.: force 17.3% Step Time Lambda 32830000 656600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08140e+03 1.21877e+04 4.92462e+01 4.32546e+01 -9.07400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45984e+04 -1.50947e+04 -1.25071e+05 3.21586e+04 -9.29129e+04 Temperature Pressure (bar) Constr. rmsd 3.07613e+02 -2.02920e+01 1.99916e-04 DD step 32830499 load imb.: force 22.0% Step Time Lambda 32830500 656610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00238e+03 1.22793e+04 5.50025e+01 7.55874e+01 -9.09281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50658e+04 -1.51328e+04 -1.25715e+05 3.10595e+04 -9.46551e+04 Temperature Pressure (bar) Constr. rmsd 2.97099e+02 2.37154e+01 1.96291e-04 DD step 32830999 load imb.: force 18.4% Step Time Lambda 32831000 656620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96318e+03 1.22141e+04 3.23850e+01 5.05462e+01 -9.09990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49863e+04 -1.53238e+04 -1.26049e+05 3.13607e+04 -9.46883e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 -2.30591e+01 1.91079e-04 DD step 32831499 load imb.: force 18.1% Step Time Lambda 32831500 656630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01506e+03 1.19240e+04 3.06068e+01 5.90865e+01 -9.15444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45540e+04 -1.50911e+04 -1.26161e+05 3.12482e+04 -9.49125e+04 Temperature Pressure (bar) Constr. rmsd 2.98904e+02 1.57629e+01 1.91146e-04 DD step 32831999 load imb.: force 18.9% Step Time Lambda 32832000 656640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08412e+03 1.22377e+04 3.64443e+01 6.04893e+01 -9.11081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51027e+04 -1.53710e+04 -1.26163e+05 3.15256e+04 -9.46374e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 -4.13859e+01 2.01827e-04 DD step 32832499 load imb.: force 18.6% Step Time Lambda 32832500 656650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14979e+03 1.22200e+04 3.76677e+01 4.81528e+01 -9.11259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57778e+04 -1.54508e+04 -1.26899e+05 3.15667e+04 -9.53321e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 -2.29072e+01 1.91809e-04 DD step 32832999 load imb.: force 16.1% Step Time Lambda 32833000 656660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21327e+03 1.22408e+04 3.48364e+01 6.47727e+01 -9.07378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47043e+04 -1.53817e+04 -1.25270e+05 3.07008e+04 -9.45693e+04 Temperature Pressure (bar) Constr. rmsd 2.93668e+02 -1.29049e+01 1.92206e-04 DD step 32833499 load imb.: force 19.4% Step Time Lambda 32833500 656670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17373e+03 1.21883e+04 4.24586e+01 4.88080e+01 -9.15888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45310e+04 -1.53557e+04 -1.26022e+05 3.15159e+04 -9.45062e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 6.76526e-01 1.89003e-04 DD step 32833999 load imb.: force 19.6% Step Time Lambda 32834000 656680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16954e+03 1.23344e+04 3.74473e+01 6.22727e+01 -9.11201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50894e+04 -1.52817e+04 -1.25888e+05 3.12377e+04 -9.46499e+04 Temperature Pressure (bar) Constr. rmsd 2.98804e+02 3.64163e+01 2.02728e-04 DD step 32834499 load imb.: force 18.5% Step Time Lambda 32834500 656690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13941e+03 1.23032e+04 2.39642e+01 7.03123e+01 -9.13527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49183e+04 -1.53094e+04 -1.26044e+05 3.11735e+04 -9.48700e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 1.14363e+01 1.91171e-04 DD step 32834999 load imb.: force 19.4% Step Time Lambda 32835000 656700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13244e+03 1.23421e+04 2.48662e+01 5.65690e+01 -9.09326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47996e+04 -1.52495e+04 -1.25426e+05 3.15535e+04 -9.38722e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 -3.66150e+00 2.08102e-04 DD step 32835499 load imb.: force 20.6% Step Time Lambda 32835500 656710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21234e+03 1.22767e+04 3.71735e+01 6.37677e+01 -9.09831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49559e+04 -1.52864e+04 -1.25635e+05 3.13657e+04 -9.42697e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 1.42149e+02 1.89378e-04 DD step 32835999 load imb.: force 20.2% Step Time Lambda 32836000 656720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04811e+03 1.21380e+04 4.72122e+01 8.56276e+01 -9.12230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51270e+04 -1.52450e+04 -1.26276e+05 3.17287e+04 -9.45474e+04 Temperature Pressure (bar) Constr. rmsd 3.03501e+02 8.85340e+00 2.03384e-04 DD step 32836499 load imb.: force 22.5% Step Time Lambda 32836500 656730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94026e+03 1.24054e+04 3.48589e+01 4.94540e+01 -9.07113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47036e+04 -1.52878e+04 -1.25273e+05 3.12650e+04 -9.40077e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 -5.32479e+01 2.01534e-04 DD step 32836999 load imb.: force 19.2% Step Time Lambda 32837000 656740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33953e+03 1.23430e+04 3.67329e+01 5.38026e+01 -9.16237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47722e+04 -1.53239e+04 -1.25947e+05 3.12452e+04 -9.47015e+04 Temperature Pressure (bar) Constr. rmsd 2.98875e+02 2.57096e+01 1.86422e-04 DD step 32837499 load imb.: force 18.4% Step Time Lambda 32837500 656750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19003e+03 1.22727e+04 4.99222e+01 5.32804e+01 -9.13073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51238e+04 -1.53515e+04 -1.26217e+05 3.15554e+04 -9.46614e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 -1.50442e+01 1.99679e-04 DD step 32837999 load imb.: force 19.0% Step Time Lambda 32838000 656760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24959e+03 1.24492e+04 1.40510e+01 6.16281e+01 -9.14905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53643e+04 -1.54734e+04 -1.26554e+05 3.13882e+04 -9.51656e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 3.43151e+01 1.95616e-04 DD step 32838499 load imb.: force 18.7% Step Time Lambda 32838500 656770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12400e+03 1.22215e+04 5.20816e+01 4.17058e+01 -9.15056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43919e+04 -1.52739e+04 -1.25732e+05 3.13024e+04 -9.44298e+04 Temperature Pressure (bar) Constr. rmsd 2.99423e+02 -7.40289e+01 1.94098e-04 DD step 32838999 load imb.: force 17.6% Step Time Lambda 32839000 656780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26364e+03 1.21704e+04 3.90342e+01 7.56397e+01 -9.14744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44411e+04 -1.52010e+04 -1.25568e+05 3.14334e+04 -9.41343e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 4.70686e+01 1.97178e-04 DD step 32839499 load imb.: force 19.5% Step Time Lambda 32839500 656790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18178e+03 1.22692e+04 5.58210e+01 5.71286e+01 -9.16069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49347e+04 -1.53653e+04 -1.26343e+05 3.12514e+04 -9.50916e+04 Temperature Pressure (bar) Constr. rmsd 2.98935e+02 -9.82191e-01 2.03499e-04 DD step 32839999 load imb.: force 19.8% Step Time Lambda 32840000 656800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05739e+03 1.23564e+04 4.68463e+01 5.63475e+01 -9.09209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53499e+04 -1.53348e+04 -1.26089e+05 3.10840e+04 -9.50046e+04 Temperature Pressure (bar) Constr. rmsd 2.97334e+02 -1.17214e+01 1.99930e-04 DD step 32840499 load imb.: force 19.7% Step Time Lambda 32840500 656810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96818e+03 1.21835e+04 3.75518e+01 6.05679e+01 -9.09961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48395e+04 -1.51819e+04 -1.25768e+05 3.17561e+04 -9.40115e+04 Temperature Pressure (bar) Constr. rmsd 3.03763e+02 1.48156e+02 1.96425e-04 DD step 32840999 load imb.: force 23.1% Step Time Lambda 32841000 656820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07847e+03 1.21670e+04 4.60040e+01 6.33273e+01 -9.10423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49301e+04 -1.53262e+04 -1.25944e+05 3.15683e+04 -9.43755e+04 Temperature Pressure (bar) Constr. rmsd 3.01966e+02 -4.21534e+01 2.03126e-04 DD step 32841499 load imb.: force 19.5% Step Time Lambda 32841500 656830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07398e+03 1.20952e+04 4.86938e+01 5.42738e+01 -9.11246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47071e+04 -1.51536e+04 -1.25713e+05 3.11581e+04 -9.45550e+04 Temperature Pressure (bar) Constr. rmsd 2.98042e+02 5.26542e+01 1.99712e-04 DD step 32841999 load imb.: force 19.9% Step Time Lambda 32842000 656840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04436e+03 1.23279e+04 3.30557e+01 7.22144e+01 -9.11966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50793e+04 -1.53125e+04 -1.26111e+05 3.13986e+04 -9.47122e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 9.04860e-01 1.91853e-04 DD step 32842499 load imb.: force 20.9% Step Time Lambda 32842500 656850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20719e+03 1.21515e+04 4.90492e+01 4.76956e+01 -9.13010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.52894e+04 -1.25934e+05 3.18808e+04 -9.40529e+04 Temperature Pressure (bar) Constr. rmsd 3.04956e+02 -8.30688e+01 1.98064e-04 DD step 32842999 load imb.: force 17.8% Step Time Lambda 32843000 656860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18241e+03 1.22373e+04 4.19851e+01 6.40235e+01 -9.10280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49821e+04 -1.54062e+04 -1.25891e+05 3.17098e+04 -9.41808e+04 Temperature Pressure (bar) Constr. rmsd 3.03320e+02 1.99970e+01 2.01937e-04 DD step 32843499 load imb.: force 19.4% Step Time Lambda 32843500 656870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99031e+03 1.22631e+04 4.85337e+01 5.75574e+01 -9.12027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46502e+04 -1.52509e+04 -1.25744e+05 3.13001e+04 -9.44441e+04 Temperature Pressure (bar) Constr. rmsd 2.99401e+02 6.79414e+01 2.02478e-04 DD step 32843999 load imb.: force 19.5% Step Time Lambda 32844000 656880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12970e+03 1.22049e+04 2.61172e+01 6.99528e+01 -9.14365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49487e+04 -1.52153e+04 -1.26170e+05 3.14918e+04 -9.46780e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 -9.48119e+00 1.94432e-04 DD step 32844499 load imb.: force 19.5% Step Time Lambda 32844500 656890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00126e+03 1.20725e+04 5.04521e+01 6.26540e+01 -9.10903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46593e+04 -1.51631e+04 -1.25726e+05 3.11536e+04 -9.45723e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 -3.13933e+01 1.96716e-04 DD step 32844999 load imb.: force 18.1% Step Time Lambda 32845000 656900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09696e+03 1.22026e+04 4.04423e+01 6.48105e+01 -9.05496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47727e+04 -1.51519e+04 -1.25069e+05 3.09515e+04 -9.41179e+04 Temperature Pressure (bar) Constr. rmsd 2.96066e+02 3.68457e+01 1.94021e-04 DD step 32845499 load imb.: force 20.4% Step Time Lambda 32845500 656910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86684e+03 1.22079e+04 3.98525e+01 6.41355e+01 -9.07336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52432e+04 -1.51903e+04 -1.25988e+05 3.11387e+04 -9.48497e+04 Temperature Pressure (bar) Constr. rmsd 2.97857e+02 -4.26414e+01 1.87347e-04 DD step 32845999 load imb.: force 23.8% Step Time Lambda 32846000 656920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04490e+03 1.23326e+04 4.26462e+01 7.00488e+01 -9.14158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54746e+04 -1.53760e+04 -1.26776e+05 3.10722e+04 -9.57041e+04 Temperature Pressure (bar) Constr. rmsd 2.97221e+02 1.97546e+01 2.02549e-04 DD step 32846499 load imb.: force 21.3% Step Time Lambda 32846500 656930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08976e+03 1.22185e+04 4.97831e+01 4.23188e+01 -9.05268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48598e+04 -1.52800e+04 -1.25266e+05 3.17193e+04 -9.35469e+04 Temperature Pressure (bar) Constr. rmsd 3.03411e+02 -4.02075e+01 1.93487e-04 DD step 32846999 load imb.: force 16.7% Step Time Lambda 32847000 656940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06451e+03 1.21853e+04 3.57319e+01 5.54848e+01 -9.11824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44433e+04 -1.51627e+04 -1.25447e+05 3.08736e+04 -9.45738e+04 Temperature Pressure (bar) Constr. rmsd 2.95321e+02 6.26546e+01 1.92550e-04 DD step 32847499 load imb.: force 20.4% Step Time Lambda 32847500 656950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08206e+03 1.22699e+04 3.41325e+01 5.68688e+01 -9.11279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45167e+04 -1.52867e+04 -1.25488e+05 3.13783e+04 -9.41101e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 -4.84889e+01 2.12039e-04 DD step 32847999 load imb.: force 21.0% Step Time Lambda 32848000 656960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08074e+03 1.22413e+04 4.28971e+01 6.75129e+01 -9.12895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47392e+04 -1.52585e+04 -1.25855e+05 3.16274e+04 -9.42273e+04 Temperature Pressure (bar) Constr. rmsd 3.02532e+02 7.05911e+01 1.91770e-04 DD step 32848499 load imb.: force 21.7% Step Time Lambda 32848500 656970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05908e+03 1.22082e+04 3.51198e+01 5.42244e+01 -9.18348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48983e+04 -1.52602e+04 -1.26637e+05 3.14090e+04 -9.52278e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 7.08195e+01 1.99283e-04 DD step 32848999 load imb.: force 18.8% Step Time Lambda 32849000 656980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93940e+03 1.21995e+04 3.52672e+01 3.58148e+01 -9.15294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50480e+04 -1.51998e+04 -1.26567e+05 3.15383e+04 -9.50290e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 2.15924e+01 1.99597e-04 DD step 32849499 load imb.: force 18.6% Step Time Lambda 32849500 656990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81414e+03 1.22446e+04 3.88550e+01 7.27143e+01 -9.12833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46312e+04 -1.50268e+04 -1.25771e+05 3.13459e+04 -9.44251e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 2.30889e+01 1.98034e-04 DD step 32849999 load imb.: force 18.1% Step Time Lambda 32850000 657000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11941e+03 1.22504e+04 5.16230e+01 5.19918e+01 -9.15642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52180e+04 -1.53345e+04 -1.26643e+05 3.17255e+04 -9.49177e+04 Temperature Pressure (bar) Constr. rmsd 3.03470e+02 1.26021e+01 2.04979e-04 DD step 32850499 load imb.: force 19.5% Step Time Lambda 32850500 657010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05417e+03 1.22550e+04 3.89730e+01 6.03474e+01 -9.14404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50682e+04 -1.52630e+04 -1.26363e+05 3.12898e+04 -9.50733e+04 Temperature Pressure (bar) Constr. rmsd 2.99302e+02 -4.74454e+01 1.95162e-04 DD step 32850999 load imb.: force 19.7% Step Time Lambda 32851000 657020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91640e+03 1.22433e+04 5.42605e+01 5.19511e+01 -9.16072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42844e+04 -1.52690e+04 -1.25895e+05 3.13982e+04 -9.44964e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 -7.92766e+01 1.92461e-04 DD step 32851499 load imb.: force 18.8% Step Time Lambda 32851500 657030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12438e+03 1.23579e+04 4.15793e+01 6.85818e+01 -9.15150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43640e+04 -1.52591e+04 -1.25546e+05 3.13702e+04 -9.41756e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 -1.88694e+00 1.95356e-04 DD step 32851999 load imb.: force 19.0% Step Time Lambda 32852000 657040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13878e+03 1.21775e+04 2.35548e+01 8.66529e+01 -9.14696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44357e+04 -1.51173e+04 -1.25596e+05 3.14602e+04 -9.41360e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 -1.11674e+01 1.98056e-04 DD step 32852499 load imb.: force 21.0% Step Time Lambda 32852500 657050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12759e+03 1.22349e+04 3.96950e+01 5.48703e+01 -9.09042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53543e+04 -1.51146e+04 -1.25916e+05 3.15317e+04 -9.43842e+04 Temperature Pressure (bar) Constr. rmsd 3.01617e+02 -2.08008e+01 1.83069e-04 DD step 32852999 load imb.: force 19.1% Step Time Lambda 32853000 657060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87402e+03 1.23096e+04 2.91807e+01 6.26350e+01 -9.12679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52102e+04 -1.51857e+04 -1.26388e+05 3.14485e+04 -9.49399e+04 Temperature Pressure (bar) Constr. rmsd 3.00820e+02 6.21506e+01 2.05415e-04 DD step 32853499 load imb.: force 17.0% Step Time Lambda 32853500 657070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12715e+03 1.26294e+04 4.74889e+01 5.92493e+01 -9.11125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51282e+04 -1.53772e+04 -1.25755e+05 3.09588e+04 -9.47958e+04 Temperature Pressure (bar) Constr. rmsd 2.96136e+02 4.48040e+01 1.97136e-04 DD step 32853999 load imb.: force 18.0% Step Time Lambda 32854000 657080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81829e+03 1.22015e+04 4.43079e+01 8.13724e+01 -9.12799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40479e+04 -1.50414e+04 -1.25224e+05 3.13607e+04 -9.38630e+04 Temperature Pressure (bar) Constr. rmsd 2.99981e+02 -5.01639e+01 2.14380e-04 DD step 32854499 load imb.: force 18.7% Step Time Lambda 32854500 657090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07864e+03 1.22908e+04 4.80150e+01 6.32866e+01 -9.15078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48056e+04 -1.52845e+04 -1.26117e+05 3.10757e+04 -9.50414e+04 Temperature Pressure (bar) Constr. rmsd 2.97254e+02 -2.55388e+01 2.01826e-04 DD step 32854999 load imb.: force 18.6% Step Time Lambda 32855000 657100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03111e+03 1.21810e+04 4.61907e+01 6.70855e+01 -9.12566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42991e+04 -1.52269e+04 -1.25457e+05 3.17046e+04 -9.37525e+04 Temperature Pressure (bar) Constr. rmsd 3.03270e+02 4.09101e+00 2.06580e-04 DD step 32855499 load imb.: force 17.7% Step Time Lambda 32855500 657110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13753e+03 1.23166e+04 4.53846e+01 4.32841e+01 -9.16590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49412e+04 -1.53147e+04 -1.26372e+05 3.14997e+04 -9.48722e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 1.09632e+01 2.04764e-04 DD step 32855999 load imb.: force 17.7% Step Time Lambda 32856000 657120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21232e+03 1.22012e+04 4.07329e+01 5.83957e+01 -9.10968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48043e+04 -1.52635e+04 -1.25652e+05 3.12140e+04 -9.44380e+04 Temperature Pressure (bar) Constr. rmsd 2.98577e+02 -7.07268e+01 1.85591e-04 DD step 32856499 load imb.: force 20.8% Step Time Lambda 32856500 657130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13355e+03 1.22254e+04 2.57337e+01 8.08905e+01 -9.15166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52275e+04 -1.53461e+04 -1.26625e+05 3.11931e+04 -9.54316e+04 Temperature Pressure (bar) Constr. rmsd 2.98377e+02 1.43088e+01 1.95532e-04 DD step 32856999 load imb.: force 20.5% Step Time Lambda 32857000 657140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02854e+03 1.22181e+04 3.02860e+01 6.44896e+01 -9.08536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51315e+04 -1.50810e+04 -1.25725e+05 3.15201e+04 -9.42045e+04 Temperature Pressure (bar) Constr. rmsd 3.01505e+02 6.00850e+01 1.97893e-04 DD step 32857499 load imb.: force 19.5% Step Time Lambda 32857500 657150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25109e+03 1.22816e+04 2.92096e+01 7.42726e+01 -9.15889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48498e+04 -1.52114e+04 -1.26014e+05 3.13243e+04 -9.46896e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 -1.29032e+01 2.02328e-04 DD step 32857999 load imb.: force 18.0% Step Time Lambda 32858000 657160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18777e+03 1.21594e+04 5.73800e+01 9.74520e+01 -9.06786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44423e+04 -1.52157e+04 -1.24835e+05 3.14838e+04 -9.33508e+04 Temperature Pressure (bar) Constr. rmsd 3.01158e+02 -7.44503e+01 1.91391e-04 DD step 32858499 load imb.: force 22.4% Step Time Lambda 32858500 657170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95255e+03 1.24223e+04 5.40623e+01 5.89958e+01 -9.10361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51674e+04 -1.52857e+04 -1.26001e+05 3.10878e+04 -9.49135e+04 Temperature Pressure (bar) Constr. rmsd 2.97370e+02 2.24655e+01 1.98566e-04 DD step 32858999 load imb.: force 20.1% Step Time Lambda 32859000 657180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06311e+03 1.22839e+04 5.05910e+01 6.57017e+01 -9.19759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54031e+04 -1.52592e+04 -1.27175e+05 3.12377e+04 -9.59373e+04 Temperature Pressure (bar) Constr. rmsd 2.98804e+02 3.03106e+01 1.98323e-04 DD step 32859499 load imb.: force 19.7% Step Time Lambda 32859500 657190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96745e+03 1.24887e+04 7.58573e+01 8.36945e+01 -9.16263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50615e+04 -1.54185e+04 -1.26491e+05 3.14591e+04 -9.50316e+04 Temperature Pressure (bar) Constr. rmsd 3.00922e+02 -3.87056e+01 1.98322e-04 DD step 32859999 load imb.: force 21.2% Step Time Lambda 32860000 657200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25130e+03 1.22699e+04 4.04643e+01 6.40707e+01 -9.19574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39574e+04 -1.52220e+04 -1.25511e+05 3.13989e+04 -9.41121e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 -8.22124e+01 1.93684e-04 DD step 32860499 load imb.: force 19.4% Step Time Lambda 32860500 657210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14401e+03 1.21591e+04 4.90067e+01 6.32193e+01 -9.10460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48303e+04 -1.51545e+04 -1.25616e+05 3.16260e+04 -9.39895e+04 Temperature Pressure (bar) Constr. rmsd 3.02518e+02 -1.30112e+01 2.09663e-04 DD step 32860999 load imb.: force 17.7% Step Time Lambda 32861000 657220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17878e+03 1.19874e+04 3.25209e+01 6.37674e+01 -9.13194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38789e+04 -1.50409e+04 -1.24977e+05 3.09310e+04 -9.40457e+04 Temperature Pressure (bar) Constr. rmsd 2.95870e+02 -5.16684e+01 1.93209e-04 DD step 32861499 load imb.: force 19.7% Step Time Lambda 32861500 657230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14440e+03 1.22889e+04 3.69692e+01 6.16720e+01 -9.09891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50160e+04 -1.52414e+04 -1.25715e+05 3.13747e+04 -9.43399e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 -2.60117e+01 1.95762e-04 DD step 32861999 load imb.: force 16.7% Step Time Lambda 32862000 657240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07133e+03 1.24072e+04 5.05533e+01 8.41469e+01 -9.15806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45791e+04 -1.52253e+04 -1.25772e+05 3.10915e+04 -9.46803e+04 Temperature Pressure (bar) Constr. rmsd 2.97406e+02 -6.24410e+01 1.90797e-04 DD step 32862499 load imb.: force 18.6% Step Time Lambda 32862500 657250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14304e+03 1.22277e+04 3.13432e+01 8.25986e+01 -9.14449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43553e+04 -1.52105e+04 -1.25526e+05 3.14905e+04 -9.40354e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 -8.68587e+01 1.89698e-04 DD step 32862999 load imb.: force 18.0% Step Time Lambda 32863000 657260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00504e+03 1.22221e+04 3.67774e+01 6.46033e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46333e+04 -1.52269e+04 -1.25785e+05 3.11973e+04 -9.45878e+04 Temperature Pressure (bar) Constr. rmsd 2.98417e+02 3.86095e+01 1.93037e-04 DD step 32863499 load imb.: force 20.3% Step Time Lambda 32863500 657270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15141e+03 1.24363e+04 1.55758e+01 7.81711e+01 -9.14762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48399e+04 -1.53672e+04 -1.26002e+05 3.14116e+04 -9.45903e+04 Temperature Pressure (bar) Constr. rmsd 3.00467e+02 5.23918e+01 2.04626e-04 DD step 32863999 load imb.: force 16.6% Step Time Lambda 32864000 657280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06824e+03 1.22924e+04 4.21286e+01 6.15487e+01 -9.11005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46247e+04 -1.52576e+04 -1.25518e+05 3.10910e+04 -9.44275e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 -1.09651e+02 1.96214e-04 DD step 32864499 load imb.: force 18.3% Step Time Lambda 32864500 657290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07519e+03 1.21581e+04 5.49097e+01 3.57846e+01 -9.15750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52809e+04 -1.52040e+04 -1.26736e+05 3.12058e+04 -9.55301e+04 Temperature Pressure (bar) Constr. rmsd 2.98499e+02 -1.17069e+02 2.03737e-04 DD step 32864999 load imb.: force 18.3% Step Time Lambda 32865000 657300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05881e+03 1.21850e+04 3.92426e+01 6.19198e+01 -9.10993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51632e+04 -1.52140e+04 -1.26131e+05 3.12847e+04 -9.48467e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 -6.30749e+01 1.86576e-04 DD step 32865499 load imb.: force 20.4% Step Time Lambda 32865500 657310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00458e+03 1.24455e+04 2.46549e+01 5.39063e+01 -9.12574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53530e+04 -1.53311e+04 -1.26413e+05 3.15377e+04 -9.48753e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 6.59829e+00 2.03040e-04 DD step 32865999 load imb.: force 15.9% Step Time Lambda 32866000 657320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06484e+03 1.19912e+04 5.01296e+01 6.68333e+01 -9.08176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50889e+04 -1.51326e+04 -1.25866e+05 3.14141e+04 -9.44521e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 1.37353e+00 1.87149e-04 DD step 32866499 load imb.: force 16.5% Step Time Lambda 32866500 657330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02302e+03 1.21249e+04 3.94739e+01 6.98563e+01 -9.13501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45282e+04 -1.52435e+04 -1.25865e+05 3.12304e+04 -9.46341e+04 Temperature Pressure (bar) Constr. rmsd 2.98734e+02 -9.20149e+01 1.79814e-04 DD step 32866999 load imb.: force 15.9% Step Time Lambda 32867000 657340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10114e+03 1.22088e+04 4.93688e+01 7.01635e+01 -9.11034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42016e+04 -1.51147e+04 -1.24990e+05 3.17825e+04 -9.32078e+04 Temperature Pressure (bar) Constr. rmsd 3.04015e+02 -3.83182e+01 1.97319e-04 DD step 32867499 load imb.: force 19.2% Step Time Lambda 32867500 657350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11592e+03 1.23479e+04 4.59404e+01 5.47503e+01 -9.15707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54424e+04 -1.53297e+04 -1.26778e+05 3.14992e+04 -9.52791e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 5.72201e+01 1.81040e-04 DD step 32867999 load imb.: force 17.2% Step Time Lambda 32868000 657360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18127e+03 1.21639e+04 5.19557e+01 5.43081e+01 -9.13261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45168e+04 -1.52722e+04 -1.25664e+05 3.14955e+04 -9.41682e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 1.13049e+01 2.02845e-04 DD step 32868499 load imb.: force 21.2% Step Time Lambda 32868500 657370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02263e+03 1.21898e+04 5.72947e+01 5.63942e+01 -9.11239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55687e+04 -1.51682e+04 -1.26535e+05 3.15052e+04 -9.50295e+04 Temperature Pressure (bar) Constr. rmsd 3.01362e+02 8.41734e+01 1.95922e-04 DD step 32868999 load imb.: force 18.8% Step Time Lambda 32869000 657380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12239e+03 1.20036e+04 4.13861e+01 3.59098e+01 -9.10992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44427e+04 -1.52163e+04 -1.25555e+05 3.10655e+04 -9.44895e+04 Temperature Pressure (bar) Constr. rmsd 2.97156e+02 -2.16615e+01 1.88328e-04 DD step 32869499 load imb.: force 17.7% Step Time Lambda 32869500 657390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88162e+03 1.23253e+04 4.51428e+01 6.26505e+01 -9.15351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51530e+04 -1.52733e+04 -1.26647e+05 3.18225e+04 -9.48242e+04 Temperature Pressure (bar) Constr. rmsd 3.04398e+02 -4.83244e+01 1.95219e-04 DD step 32869999 load imb.: force 16.9% Step Time Lambda 32870000 657400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14626e+03 1.20922e+04 4.81878e+01 8.33815e+01 -9.10858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49297e+04 -1.52368e+04 -1.25882e+05 3.09934e+04 -9.48888e+04 Temperature Pressure (bar) Constr. rmsd 2.96467e+02 3.61356e+01 1.98897e-04 DD step 32870499 load imb.: force 18.4% Step Time Lambda 32870500 657410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96786e+03 1.21569e+04 5.17761e+01 4.55229e+01 -9.18390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44227e+04 -1.52736e+04 -1.26313e+05 3.12367e+04 -9.50766e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 -6.85585e+00 1.84464e-04 DD step 32870999 load imb.: force 17.7% Step Time Lambda 32871000 657420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06266e+03 1.25025e+04 3.90466e+01 6.63832e+01 -9.08765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55918e+04 -1.53777e+04 -1.26175e+05 3.13432e+04 -9.48321e+04 Temperature Pressure (bar) Constr. rmsd 2.99813e+02 9.33435e+00 2.01772e-04 DD step 32871499 load imb.: force 19.3% Step Time Lambda 32871500 657430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11425e+03 1.20454e+04 4.69670e+01 5.53156e+01 -9.19933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49398e+04 -1.51887e+04 -1.26860e+05 3.15160e+04 -9.53439e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 4.39883e+01 2.00661e-04 DD step 32871999 load imb.: force 20.7% Step Time Lambda 32872000 657440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02832e+03 1.22515e+04 4.81394e+01 4.65728e+01 -9.18078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46888e+04 -1.51990e+04 -1.26321e+05 3.12633e+04 -9.50579e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 -6.98243e+01 1.92900e-04 DD step 32872499 load imb.: force 18.0% Step Time Lambda 32872500 657450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15359e+03 1.23394e+04 5.08263e+01 6.23665e+01 -9.16454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55962e+04 -1.52852e+04 -1.26921e+05 3.15071e+04 -9.54134e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 -9.29935e+01 1.99906e-04 DD step 32872999 load imb.: force 16.9% Step Time Lambda 32873000 657460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24428e+03 1.24723e+04 4.56024e+01 9.82054e+01 -9.11175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53718e+04 -1.55276e+04 -1.26157e+05 3.07965e+04 -9.53601e+04 Temperature Pressure (bar) Constr. rmsd 2.94583e+02 -1.78555e+01 1.84278e-04 DD step 32873499 load imb.: force 16.6% Step Time Lambda 32873500 657470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28517e+03 1.23270e+04 5.37551e+01 7.00278e+01 -9.16487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46472e+04 -1.53073e+04 -1.25867e+05 3.11631e+04 -9.47041e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 9.79551e+01 1.88197e-04 DD step 32873999 load imb.: force 18.2% Step Time Lambda 32874000 657480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17436e+03 1.22750e+04 7.45600e+01 7.34139e+01 -9.11727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52675e+04 -1.53031e+04 -1.26146e+05 3.13837e+04 -9.47622e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 4.94828e+01 1.97509e-04 DD step 32874499 load imb.: force 19.0% Step Time Lambda 32874500 657490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95785e+03 1.19537e+04 5.31873e+01 4.89321e+01 -9.18996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42330e+04 -1.50145e+04 -1.26133e+05 3.09576e+04 -9.51759e+04 Temperature Pressure (bar) Constr. rmsd 2.96124e+02 -4.47555e+00 1.82041e-04 DD step 32874999 load imb.: force 20.0% Step Time Lambda 32875000 657500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21427e+03 1.23559e+04 5.01670e+01 5.01692e+01 -9.15597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53458e+04 -1.53601e+04 -1.26595e+05 3.16313e+04 -9.49639e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 -8.24870e+00 1.97141e-04 DD step 32875499 load imb.: force 17.6% Step Time Lambda 32875500 657510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37628e+03 1.23356e+04 3.67649e+01 4.70383e+01 -9.16492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51663e+04 -1.53826e+04 -1.26402e+05 3.13065e+04 -9.50959e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 4.80106e+01 1.97406e-04 DD step 32875999 load imb.: force 19.5% Step Time Lambda 32876000 657520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15835e+03 1.21853e+04 3.47589e+01 4.24700e+01 -9.19182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41992e+04 -1.52482e+04 -1.25945e+05 3.14237e+04 -9.45211e+04 Temperature Pressure (bar) Constr. rmsd 3.00583e+02 1.30865e+01 1.97179e-04 DD step 32876499 load imb.: force 24.2% Step Time Lambda 32876500 657530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34199e+03 1.24643e+04 3.11737e+01 5.07260e+01 -9.14614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49095e+04 -1.53627e+04 -1.25845e+05 3.10071e+04 -9.48384e+04 Temperature Pressure (bar) Constr. rmsd 2.96598e+02 1.67808e+01 1.90260e-04 DD step 32876999 load imb.: force 18.7% Step Time Lambda 32877000 657540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00786e+03 1.21428e+04 6.67009e+01 4.97307e+01 -9.11833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43923e+04 -1.52066e+04 -1.25515e+05 3.11989e+04 -9.43162e+04 Temperature Pressure (bar) Constr. rmsd 2.98433e+02 -4.20458e+01 2.03223e-04 DD step 32877499 load imb.: force 21.7% Step Time Lambda 32877500 657550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05956e+03 1.21929e+04 4.25961e+01 8.40561e+01 -9.09627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53997e+04 -1.52682e+04 -1.26252e+05 3.12719e+04 -9.49797e+04 Temperature Pressure (bar) Constr. rmsd 2.99131e+02 6.66244e+01 1.91109e-04 DD step 32877999 load imb.: force 16.9% Step Time Lambda 32878000 657560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89747e+03 1.23996e+04 3.78887e+01 6.53801e+01 -9.17169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52616e+04 -1.53362e+04 -1.26914e+05 3.13834e+04 -9.55311e+04 Temperature Pressure (bar) Constr. rmsd 3.00197e+02 2.22075e+00 2.03107e-04 DD step 32878499 load imb.: force 19.9% Step Time Lambda 32878500 657570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07384e+03 1.23120e+04 4.07985e+01 4.43330e+01 -9.13423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53936e+04 -1.55102e+04 -1.26775e+05 3.10851e+04 -9.56900e+04 Temperature Pressure (bar) Constr. rmsd 2.97344e+02 -4.93736e+01 2.00071e-04 DD step 32878999 load imb.: force 18.8% Step Time Lambda 32879000 657580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25073e+03 1.20812e+04 3.67443e+01 4.66822e+01 -9.10985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46371e+04 -1.53263e+04 -1.25646e+05 3.16355e+04 -9.40109e+04 Temperature Pressure (bar) Constr. rmsd 3.02609e+02 -5.53140e+01 1.92627e-04 DD step 32879499 load imb.: force 17.6% Step Time Lambda 32879500 657590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07497e+03 1.20297e+04 5.94402e+01 4.78263e+01 -9.15149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46734e+04 -1.52195e+04 -1.26196e+05 3.17312e+04 -9.44648e+04 Temperature Pressure (bar) Constr. rmsd 3.03524e+02 -4.23836e+01 1.94936e-04 DD step 32879999 load imb.: force 19.8% Step Time Lambda 32880000 657600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36139e+03 1.22928e+04 3.82540e+01 7.27354e+01 -9.15555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41746e+04 -1.52683e+04 -1.25233e+05 3.16351e+04 -9.35982e+04 Temperature Pressure (bar) Constr. rmsd 3.02605e+02 -9.19943e+01 1.97037e-04 DD step 32880499 load imb.: force 19.2% Step Time Lambda 32880500 657610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18688e+03 1.24353e+04 3.97147e+01 5.83367e+01 -9.13900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53333e+04 -1.54793e+04 -1.26482e+05 3.10131e+04 -9.54693e+04 Temperature Pressure (bar) Constr. rmsd 2.96655e+02 -6.97764e+01 1.96537e-04 DD step 32880999 load imb.: force 21.3% Step Time Lambda 32881000 657620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96288e+03 1.21274e+04 3.75478e+01 5.19518e+01 -9.13605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46841e+04 -1.52303e+04 -1.26095e+05 3.13083e+04 -9.47869e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -6.72272e+01 2.02446e-04 DD step 32881499 load imb.: force 17.4% Step Time Lambda 32881500 657630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19492e+03 1.22955e+04 5.53615e+01 6.64847e+01 -9.11728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54242e+04 -1.53061e+04 -1.26291e+05 3.11550e+04 -9.51358e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 -9.81124e+01 1.88968e-04 DD step 32881999 load imb.: force 19.2% Step Time Lambda 32882000 657640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92507e+03 1.23795e+04 4.94781e+01 7.36450e+01 -9.11282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52758e+04 -1.52500e+04 -1.26226e+05 3.16855e+04 -9.45409e+04 Temperature Pressure (bar) Constr. rmsd 3.03087e+02 -9.44867e+01 2.11558e-04 DD step 32882499 load imb.: force 15.9% Step Time Lambda 32882500 657650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90112e+03 1.22723e+04 3.73538e+01 5.68887e+01 -9.12527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38459e+04 -1.51338e+04 -1.24965e+05 3.13504e+04 -9.36144e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 -4.23175e+01 2.02045e-04 DD step 32882999 load imb.: force 18.7% Step Time Lambda 32883000 657660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27735e+03 1.22044e+04 3.94561e+01 6.38903e+01 -9.13409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42527e+04 -1.53209e+04 -1.25329e+05 3.16248e+04 -9.37046e+04 Temperature Pressure (bar) Constr. rmsd 3.02507e+02 -6.87604e+01 1.98371e-04 DD step 32883499 load imb.: force 19.3% Step Time Lambda 32883500 657670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90954e+03 1.22487e+04 3.79121e+01 6.39414e+01 -9.09386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52782e+04 -1.53020e+04 -1.26259e+05 3.12969e+04 -9.49619e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 2.57330e+01 1.89674e-04 DD step 32883999 load imb.: force 20.3% Step Time Lambda 32884000 657680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28001e+03 1.22257e+04 4.29902e+01 6.74219e+01 -9.09673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54426e+04 -1.54466e+04 -1.26240e+05 3.10377e+04 -9.52026e+04 Temperature Pressure (bar) Constr. rmsd 2.96891e+02 -5.87428e+01 1.86908e-04 DD step 32884499 load imb.: force 18.9% Step Time Lambda 32884500 657690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00514e+03 1.21843e+04 4.58541e+01 7.09840e+01 -9.12248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48675e+04 -1.51864e+04 -1.25972e+05 3.15466e+04 -9.44258e+04 Temperature Pressure (bar) Constr. rmsd 3.01758e+02 8.06937e+01 1.86297e-04 DD step 32884999 load imb.: force 17.4% Step Time Lambda 32885000 657700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96656e+03 1.23046e+04 4.79896e+01 6.18996e+01 -9.12406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48653e+04 -1.52916e+04 -1.26016e+05 3.12666e+04 -9.47498e+04 Temperature Pressure (bar) Constr. rmsd 2.99080e+02 -5.83622e+01 1.98093e-04 DD step 32885499 load imb.: force 21.1% Step Time Lambda 32885500 657710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07424e+03 1.23603e+04 3.95005e+01 5.45255e+01 -9.11252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51186e+04 -1.52446e+04 -1.25960e+05 3.12284e+04 -9.47314e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 -5.35651e+00 1.90131e-04 DD step 32885999 load imb.: force 20.0% Step Time Lambda 32886000 657720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14477e+03 1.21869e+04 3.73543e+01 7.11900e+01 -9.08351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50374e+04 -1.53630e+04 -1.25795e+05 3.17601e+04 -9.40352e+04 Temperature Pressure (bar) Constr. rmsd 3.03801e+02 4.03730e+01 1.98274e-04 DD step 32886499 load imb.: force 18.7% Step Time Lambda 32886500 657730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95175e+03 1.24956e+04 4.88998e+01 6.83384e+01 -9.09948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54116e+04 -1.54344e+04 -1.26276e+05 3.18203e+04 -9.44560e+04 Temperature Pressure (bar) Constr. rmsd 3.04376e+02 3.30943e+01 1.98921e-04 DD step 32886999 load imb.: force 16.3% Step Time Lambda 32887000 657740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16668e+03 1.22232e+04 4.88923e+01 8.24940e+01 -9.09977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47638e+04 -1.53047e+04 -1.25545e+05 3.10943e+04 -9.44505e+04 Temperature Pressure (bar) Constr. rmsd 2.97433e+02 1.70028e+01 1.84439e-04 DD step 32887499 load imb.: force 20.2% Step Time Lambda 32887500 657750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07707e+03 1.23693e+04 5.22659e+01 7.06778e+01 -9.12023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48952e+04 -1.52159e+04 -1.25744e+05 3.10551e+04 -9.46890e+04 Temperature Pressure (bar) Constr. rmsd 2.97057e+02 1.32217e+02 1.92090e-04 DD step 32887999 load imb.: force 20.5% Step Time Lambda 32888000 657760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04768e+03 1.23151e+04 4.05291e+01 8.45285e+01 -9.14450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49248e+04 -1.52422e+04 -1.26124e+05 3.10638e+04 -9.50604e+04 Temperature Pressure (bar) Constr. rmsd 2.97140e+02 4.75835e+01 2.01876e-04 DD step 32888499 load imb.: force 18.2% Step Time Lambda 32888500 657770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00140e+03 1.22723e+04 3.14709e+01 6.36410e+01 -9.03473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57987e+04 -1.53564e+04 -1.26134e+05 3.20696e+04 -9.40641e+04 Temperature Pressure (bar) Constr. rmsd 3.06761e+02 4.58335e+01 2.03663e-04 DD step 32888999 load imb.: force 19.2% Step Time Lambda 32889000 657780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79722e+03 1.24472e+04 6.33381e+01 5.87021e+01 -9.10193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54505e+04 -1.52818e+04 -1.26385e+05 3.14910e+04 -9.48940e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 2.74192e+01 1.92949e-04 DD step 32889499 load imb.: force 18.7% Step Time Lambda 32889500 657790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06495e+03 1.21676e+04 4.14735e+01 8.24633e+01 -9.15737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44117e+04 -1.52709e+04 -1.25900e+05 3.15680e+04 -9.43318e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 2.92365e+01 1.92313e-04 DD step 32889999 load imb.: force 21.3% Step Time Lambda 32890000 657800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10892e+03 1.21907e+04 7.00542e+01 6.14697e+01 -9.09989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46684e+04 -1.52557e+04 -1.25492e+05 3.10038e+04 -9.44882e+04 Temperature Pressure (bar) Constr. rmsd 2.96566e+02 3.97634e+01 1.88880e-04 DD step 32890499 load imb.: force 18.8% Step Time Lambda 32890500 657810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28117e+03 1.22277e+04 3.71756e+01 9.49094e+01 -9.18190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42081e+04 -1.53764e+04 -1.25762e+05 3.14266e+04 -9.43359e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 6.16516e+01 2.00390e-04 DD step 32890999 load imb.: force 18.2% Step Time Lambda 32891000 657820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05594e+03 1.23167e+04 4.83515e+01 7.18733e+01 -9.10654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50355e+04 -1.55662e+04 -1.26174e+05 3.13818e+04 -9.47924e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 -2.62490e+00 1.94902e-04 DD step 32891499 load imb.: force 17.3% Step Time Lambda 32891500 657830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09330e+03 1.22965e+04 4.89246e+01 5.91739e+01 -9.09632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51975e+04 -1.53579e+04 -1.26021e+05 3.20938e+04 -9.39269e+04 Temperature Pressure (bar) Constr. rmsd 3.06992e+02 2.02271e+01 2.02226e-04 DD step 32891999 load imb.: force 19.1% Step Time Lambda 32892000 657840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00549e+03 1.21698e+04 4.23747e+01 6.75112e+01 -9.12277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53257e+04 -1.53204e+04 -1.26589e+05 3.14217e+04 -9.51668e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 1.58889e+01 1.98243e-04 DD step 32892499 load imb.: force 18.3% Step Time Lambda 32892500 657850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01387e+03 1.22738e+04 3.76787e+01 4.05678e+01 -9.11146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47405e+04 -1.51786e+04 -1.25668e+05 3.16140e+04 -9.40538e+04 Temperature Pressure (bar) Constr. rmsd 3.02403e+02 2.28610e+01 1.92714e-04 DD step 32892999 load imb.: force 17.7% Step Time Lambda 32893000 657860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06964e+03 1.21177e+04 6.76382e+01 6.94680e+01 -9.10808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50346e+04 -1.51741e+04 -1.25965e+05 3.14870e+04 -9.44782e+04 Temperature Pressure (bar) Constr. rmsd 3.01188e+02 1.23492e+02 1.95485e-04 DD step 32893499 load imb.: force 16.0% Step Time Lambda 32893500 657870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19785e+03 1.24624e+04 4.09195e+01 6.22648e+01 -9.17049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52819e+04 -1.54110e+04 -1.26634e+05 3.15673e+04 -9.50671e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 9.50830e+00 2.05944e-04 DD step 32893999 load imb.: force 17.3% Step Time Lambda 32894000 657880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03664e+03 1.23816e+04 4.32012e+01 6.27974e+01 -9.11387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49663e+04 -1.54154e+04 -1.25996e+05 3.17610e+04 -9.42352e+04 Temperature Pressure (bar) Constr. rmsd 3.03810e+02 1.23002e+01 2.07404e-04 DD step 32894499 load imb.: force 18.6% Step Time Lambda 32894500 657890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21386e+03 1.23052e+04 3.83149e+01 4.79236e+01 -9.12888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48155e+04 -1.54087e+04 -1.25908e+05 3.12868e+04 -9.46209e+04 Temperature Pressure (bar) Constr. rmsd 2.99273e+02 -1.74039e+01 1.83704e-04 DD step 32894999 load imb.: force 16.4% Step Time Lambda 32895000 657900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01349e+03 1.24188e+04 3.50678e+01 5.90013e+01 -9.10347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52238e+04 -1.54025e+04 -1.26135e+05 3.12026e+04 -9.49321e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 -2.47648e+01 2.07866e-04 DD step 32895499 load imb.: force 22.9% Step Time Lambda 32895500 657910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01233e+03 1.24130e+04 4.23014e+01 7.23200e+01 -9.11830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54000e+04 -1.53860e+04 -1.26429e+05 3.15616e+04 -9.48673e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 -5.89185e+01 1.92528e-04 DD step 32895999 load imb.: force 17.4% Step Time Lambda 32896000 657920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09479e+03 1.21321e+04 3.54384e+01 5.08936e+01 -9.09778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47106e+04 -1.52223e+04 -1.25598e+05 3.14977e+04 -9.40998e+04 Temperature Pressure (bar) Constr. rmsd 3.01291e+02 6.81842e+01 2.08949e-04 DD step 32896499 load imb.: force 21.1% Step Time Lambda 32896500 657930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96554e+03 1.22401e+04 6.14709e+01 6.35375e+01 -9.14328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44885e+04 -1.52120e+04 -1.25803e+05 3.10299e+04 -9.47728e+04 Temperature Pressure (bar) Constr. rmsd 2.96817e+02 3.05231e+00 1.95904e-04 DD step 32896999 load imb.: force 18.4% Step Time Lambda 32897000 657940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26281e+03 1.22319e+04 3.35523e+01 1.07909e+02 -9.14130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48966e+04 -1.52152e+04 -1.25889e+05 3.12112e+04 -9.46774e+04 Temperature Pressure (bar) Constr. rmsd 2.98551e+02 -8.82980e+00 1.91225e-04 DD step 32897499 load imb.: force 18.3% Step Time Lambda 32897500 657950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86406e+03 1.22043e+04 5.65493e+01 6.35900e+01 -9.12905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44823e+04 -1.51884e+04 -1.25773e+05 3.14159e+04 -9.43567e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 4.36322e+01 1.91433e-04 DD step 32897999 load imb.: force 19.1% Step Time Lambda 32898000 657960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86103e+03 1.21189e+04 5.57167e+01 6.33089e+01 -9.06347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49062e+04 -1.51347e+04 -1.25577e+05 3.16259e+04 -9.39507e+04 Temperature Pressure (bar) Constr. rmsd 3.02517e+02 8.43795e+00 2.00216e-04 DD step 32898499 load imb.: force 20.2% Step Time Lambda 32898500 657970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40698e+03 1.23557e+04 4.59620e+01 6.51533e+01 -9.16837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54850e+04 -1.54591e+04 -1.26754e+05 3.15443e+04 -9.52096e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 3.14452e+01 1.99715e-04 DD step 32898999 load imb.: force 18.4% Step Time Lambda 32899000 657980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11525e+03 1.22726e+04 3.38495e+01 6.62176e+01 -9.10050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52076e+04 -1.51211e+04 -1.25846e+05 3.18310e+04 -9.40148e+04 Temperature Pressure (bar) Constr. rmsd 3.04479e+02 4.07315e+01 2.08319e-04 DD step 32899499 load imb.: force 19.0% Step Time Lambda 32899500 657990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01794e+03 1.24947e+04 4.63450e+01 4.98966e+01 -9.09899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49824e+04 -1.54119e+04 -1.25775e+05 3.12333e+04 -9.45420e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 -1.18947e+01 1.92695e-04 DD step 32899999 load imb.: force 19.5% Step Time Lambda 32900000 658000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04133e+03 1.20128e+04 6.34188e+01 5.29117e+01 -9.12028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39963e+04 -1.51110e+04 -1.25140e+05 3.13802e+04 -9.37596e+04 Temperature Pressure (bar) Constr. rmsd 3.00166e+02 -4.17000e+01 1.91575e-04 DD step 32900499 load imb.: force 18.9% Step Time Lambda 32900500 658010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00299e+03 1.20925e+04 5.62963e+01 5.08079e+01 -9.07495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50658e+04 -1.52277e+04 -1.25840e+05 3.18338e+04 -9.40066e+04 Temperature Pressure (bar) Constr. rmsd 3.04506e+02 1.67606e+01 1.91420e-04 DD step 32900999 load imb.: force 18.1% Step Time Lambda 32901000 658020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32527e+03 1.20992e+04 5.33628e+01 7.28111e+01 -9.12235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44252e+04 -1.52809e+04 -1.25379e+05 3.10616e+04 -9.43174e+04 Temperature Pressure (bar) Constr. rmsd 2.97119e+02 -9.79641e+01 1.88248e-04 DD step 32901499 load imb.: force 17.4% Step Time Lambda 32901500 658030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16316e+03 1.22527e+04 5.83698e+01 7.17286e+01 -9.13621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48219e+04 -1.52359e+04 -1.25874e+05 3.18302e+04 -9.40437e+04 Temperature Pressure (bar) Constr. rmsd 3.04472e+02 7.91930e+00 1.96350e-04 DD step 32901999 load imb.: force 23.9% Step Time Lambda 32902000 658040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92595e+03 1.23514e+04 3.19921e+01 5.51612e+01 -9.11741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49651e+04 -1.52673e+04 -1.26042e+05 3.10979e+04 -9.49441e+04 Temperature Pressure (bar) Constr. rmsd 2.97466e+02 7.85917e+01 1.92441e-04 DD step 32902499 load imb.: force 17.3% Step Time Lambda 32902500 658050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10712e+03 1.21202e+04 3.47452e+01 4.97991e+01 -9.08639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51517e+04 -1.52354e+04 -1.25939e+05 3.08884e+04 -9.50508e+04 Temperature Pressure (bar) Constr. rmsd 2.95462e+02 6.15917e+01 1.86695e-04 DD step 32902999 load imb.: force 20.9% Step Time Lambda 32903000 658060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21366e+03 1.21091e+04 4.33111e+01 6.49221e+01 -9.10874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39563e+04 -1.51858e+04 -1.24799e+05 3.14078e+04 -9.33908e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -7.01231e+01 1.92072e-04 DD step 32903499 load imb.: force 19.8% Step Time Lambda 32903500 658070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03242e+03 1.22802e+04 3.42302e+01 3.62984e+01 -9.12742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50962e+04 -1.51719e+04 -1.26159e+05 3.13145e+04 -9.48446e+04 Temperature Pressure (bar) Constr. rmsd 2.99539e+02 -5.34065e+01 1.90382e-04 DD step 32903999 load imb.: force 17.0% Step Time Lambda 32904000 658080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18189e+03 1.23090e+04 4.79451e+01 5.00377e+01 -9.06903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54620e+04 -1.54061e+04 -1.25970e+05 3.12387e+04 -9.47308e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 1.33270e+01 1.89704e-04 DD step 32904499 load imb.: force 16.8% Step Time Lambda 32904500 658090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01162e+03 1.21223e+04 3.78635e+01 5.12226e+01 -9.13355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45537e+04 -1.51514e+04 -1.25818e+05 3.15088e+04 -9.43088e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 1.63489e+01 2.13130e-04 DD step 32904999 load imb.: force 22.3% Step Time Lambda 32905000 658100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08218e+03 1.23621e+04 3.76936e+01 6.09984e+01 -9.12033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46273e+04 -1.53242e+04 -1.25612e+05 3.12414e+04 -9.43704e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 6.75887e+01 1.93127e-04 DD step 32905499 load imb.: force 17.0% Step Time Lambda 32905500 658110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15270e+03 1.21664e+04 4.12196e+01 9.12377e+01 -9.15763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46257e+04 -1.51223e+04 -1.25873e+05 3.19179e+04 -9.39548e+04 Temperature Pressure (bar) Constr. rmsd 3.05311e+02 -7.12626e+01 1.98547e-04 DD step 32905999 load imb.: force 16.8% Step Time Lambda 32906000 658120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00211e+03 1.21610e+04 3.37519e+01 6.85198e+01 -9.17892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42981e+04 -1.51619e+04 -1.25984e+05 3.16964e+04 -9.42873e+04 Temperature Pressure (bar) Constr. rmsd 3.03191e+02 2.77797e+01 1.95525e-04 DD step 32906499 load imb.: force 20.1% Step Time Lambda 32906500 658130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12591e+03 1.22182e+04 5.45122e+01 5.04104e+01 -9.16866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48215e+04 -1.51753e+04 -1.26234e+05 3.14045e+04 -9.48299e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 1.08938e+02 1.91342e-04 DD step 32906999 load imb.: force 18.7% Step Time Lambda 32907000 658140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99827e+03 1.22661e+04 3.05282e+01 7.13253e+01 -9.12278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53860e+04 -1.53939e+04 -1.26641e+05 3.14021e+04 -9.52394e+04 Temperature Pressure (bar) Constr. rmsd 3.00376e+02 1.10582e+01 1.82869e-04 DD step 32907499 load imb.: force 18.6% Step Time Lambda 32907500 658150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26985e+03 1.23452e+04 4.43434e+01 6.40590e+01 -9.13429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45476e+04 -1.54004e+04 -1.25568e+05 3.11409e+04 -9.44266e+04 Temperature Pressure (bar) Constr. rmsd 2.97878e+02 -7.59453e+01 1.96425e-04 DD step 32907999 load imb.: force 18.1% Step Time Lambda 32908000 658160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91452e+03 1.22998e+04 2.13359e+01 5.03021e+01 -9.04753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50836e+04 -1.52413e+04 -1.25514e+05 3.09126e+04 -9.46016e+04 Temperature Pressure (bar) Constr. rmsd 2.95694e+02 2.55528e+01 1.96358e-04 DD step 32908499 load imb.: force 16.7% Step Time Lambda 32908500 658170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89574e+03 1.24820e+04 4.00821e+01 6.09679e+01 -9.11714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49057e+04 -1.54118e+04 -1.26010e+05 3.14640e+04 -9.45461e+04 Temperature Pressure (bar) Constr. rmsd 3.00968e+02 -9.39602e+01 1.94080e-04 DD step 32908999 load imb.: force 21.8% Step Time Lambda 32909000 658180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23639e+03 1.23142e+04 3.12115e+01 6.90132e+01 -9.15560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43883e+04 -1.53936e+04 -1.25687e+05 3.11045e+04 -9.45826e+04 Temperature Pressure (bar) Constr. rmsd 2.97530e+02 -2.60520e+01 1.92218e-04 DD step 32909499 load imb.: force 21.1% Step Time Lambda 32909500 658190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98429e+03 1.22022e+04 2.86743e+01 7.05928e+01 -9.08578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49712e+04 -1.52132e+04 -1.25756e+05 3.08776e+04 -9.48788e+04 Temperature Pressure (bar) Constr. rmsd 2.95359e+02 5.77770e+01 1.84670e-04 DD step 32909999 load imb.: force 16.9% Step Time Lambda 32910000 658200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03856e+03 1.22258e+04 2.56980e+01 6.02825e+01 -9.10198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51761e+04 -1.52717e+04 -1.26117e+05 3.12402e+04 -9.48771e+04 Temperature Pressure (bar) Constr. rmsd 2.98828e+02 4.48759e+01 1.92633e-04 DD step 32910499 load imb.: force 23.3% Step Time Lambda 32910500 658210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98716e+03 1.22948e+04 3.37825e+01 6.10973e+01 -9.13262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45114e+04 -1.51552e+04 -1.25616e+05 3.18588e+04 -9.37571e+04 Temperature Pressure (bar) Constr. rmsd 3.04745e+02 1.93390e+01 2.03975e-04 DD step 32910999 load imb.: force 18.8% Step Time Lambda 32911000 658220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99508e+03 1.22110e+04 4.72516e+01 5.13356e+01 -9.14475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44691e+04 -1.52433e+04 -1.25855e+05 3.17947e+04 -9.40605e+04 Temperature Pressure (bar) Constr. rmsd 3.04132e+02 4.91673e+00 2.01476e-04 DD step 32911499 load imb.: force 16.3% Step Time Lambda 32911500 658230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13508e+03 1.22610e+04 3.38960e+01 8.10525e+01 -9.12920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49386e+04 -1.52163e+04 -1.25936e+05 3.13942e+04 -9.45416e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 3.43291e+01 1.84301e-04 DD step 32911999 load imb.: force 19.1% Step Time Lambda 32912000 658240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96209e+03 1.20340e+04 4.41131e+01 6.68055e+01 -9.12468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45174e+04 -1.50500e+04 -1.25707e+05 3.13095e+04 -9.43977e+04 Temperature Pressure (bar) Constr. rmsd 2.99491e+02 -3.96138e+01 1.91526e-04 DD step 32912499 load imb.: force 17.9% Step Time Lambda 32912500 658250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14895e+03 1.20773e+04 3.22688e+01 7.26535e+01 -9.07215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45110e+04 -1.51709e+04 -1.25072e+05 3.07110e+04 -9.43612e+04 Temperature Pressure (bar) Constr. rmsd 2.93766e+02 -1.15891e+01 1.83836e-04 DD step 32912999 load imb.: force 18.5% Step Time Lambda 32913000 658260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94231e+03 1.23213e+04 3.17538e+01 7.39616e+01 -9.08056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50203e+04 -1.52678e+04 -1.25724e+05 3.12332e+04 -9.44911e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 -7.04061e+01 1.95879e-04 DD step 32913499 load imb.: force 17.4% Step Time Lambda 32913500 658270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99412e+03 1.22974e+04 3.18286e+01 6.20920e+01 -9.12781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49528e+04 -1.52008e+04 -1.26046e+05 3.14693e+04 -9.45769e+04 Temperature Pressure (bar) Constr. rmsd 3.01019e+02 -5.80809e+01 1.92021e-04 DD step 32913999 load imb.: force 18.9% Step Time Lambda 32914000 658280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02108e+03 1.23311e+04 4.04774e+01 5.34727e+01 -9.14049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49864e+04 -1.52529e+04 -1.26198e+05 3.12101e+04 -9.49880e+04 Temperature Pressure (bar) Constr. rmsd 2.98540e+02 2.30628e+01 1.94968e-04 DD step 32914499 load imb.: force 19.5% Step Time Lambda 32914500 658290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02719e+03 1.20947e+04 4.76739e+01 6.38688e+01 -9.06210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42687e+04 -1.52356e+04 -1.24892e+05 3.15861e+04 -9.33059e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 -4.80792e+01 2.03496e-04 DD step 32914999 load imb.: force 18.4% Step Time Lambda 32915000 658300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95863e+03 1.24313e+04 3.09053e+01 4.28604e+01 -9.10825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52192e+04 -1.53968e+04 -1.26235e+05 3.14905e+04 -9.47443e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 -1.15599e+02 1.96338e-04 DD step 32915499 load imb.: force 19.5% Step Time Lambda 32915500 658310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07860e+03 1.23104e+04 4.02912e+01 5.89692e+01 -9.10721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42340e+04 -1.52444e+04 -1.25062e+05 3.17406e+04 -9.33217e+04 Temperature Pressure (bar) Constr. rmsd 3.03615e+02 -1.17730e+01 2.08091e-04 DD step 32915999 load imb.: force 17.7% Step Time Lambda 32916000 658320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23967e+03 1.21784e+04 1.70145e+01 7.18981e+01 -9.09865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42271e+04 -1.51906e+04 -1.24897e+05 3.16004e+04 -9.32968e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 3.07231e+01 2.00354e-04 DD step 32916499 load imb.: force 16.8% Step Time Lambda 32916500 658330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94675e+03 1.21849e+04 4.98700e+01 3.97849e+01 -9.12456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42131e+04 -1.51120e+04 -1.25349e+05 3.16190e+04 -9.37303e+04 Temperature Pressure (bar) Constr. rmsd 3.02451e+02 9.78578e+01 1.97853e-04 DD step 32916999 load imb.: force 16.7% Step Time Lambda 32917000 658340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78965e+03 1.22518e+04 4.75268e+01 6.64682e+01 -9.09225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50095e+04 -1.51905e+04 -1.25967e+05 3.14926e+04 -9.44745e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 -4.86383e+01 2.03262e-04 DD step 32917499 load imb.: force 20.2% Step Time Lambda 32917500 658350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11586e+03 1.20878e+04 4.92951e+01 7.81483e+01 -9.14739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41707e+04 -1.51658e+04 -1.25479e+05 3.15170e+04 -9.39623e+04 Temperature Pressure (bar) Constr. rmsd 3.01475e+02 6.69747e+01 2.04783e-04 DD step 32917999 load imb.: force 20.7% Step Time Lambda 32918000 658360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00504e+03 1.24455e+04 4.54795e+01 5.05146e+01 -9.10459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56011e+04 -1.53398e+04 -1.26440e+05 3.18827e+04 -9.45576e+04 Temperature Pressure (bar) Constr. rmsd 3.04974e+02 5.99623e+01 1.95737e-04 DD step 32918499 load imb.: force 19.7% Step Time Lambda 32918500 658370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24428e+03 1.21633e+04 3.04407e+01 6.51809e+01 -9.12679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50768e+04 -1.52003e+04 -1.26042e+05 3.11010e+04 -9.49408e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 1.11001e+02 1.96260e-04 DD step 32918999 load imb.: force 18.6% Step Time Lambda 32919000 658380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06294e+03 1.22396e+04 4.64286e+01 6.97422e+01 -9.10822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55411e+04 -1.52931e+04 -1.26498e+05 3.14697e+04 -9.50279e+04 Temperature Pressure (bar) Constr. rmsd 3.01023e+02 6.77399e+01 1.99967e-04 Writing checkpoint, step 32919210 at Fri Nov 28 09:47:35 2014 DD step 32919499 load imb.: force 19.6% Step Time Lambda 32919500 658390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05616e+03 1.21896e+04 4.61903e+01 7.33233e+01 -9.13015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45819e+04 -1.52299e+04 -1.25748e+05 3.14289e+04 -9.43192e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 -7.03434e+01 1.90416e-04 DD step 32919999 load imb.: force 16.6% Step Time Lambda 32920000 658400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06677e+03 1.22906e+04 4.63951e+01 6.60839e+01 -9.15479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52937e+04 -1.53143e+04 -1.26686e+05 3.16540e+04 -9.50320e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 2.28289e+01 1.90565e-04 DD step 32920499 load imb.: force 17.9% Step Time Lambda 32920500 658410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13700e+03 1.21744e+04 2.70655e+01 8.63230e+01 -9.15810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49249e+04 -1.53140e+04 -1.26395e+05 3.09071e+04 -9.54880e+04 Temperature Pressure (bar) Constr. rmsd 2.95642e+02 -1.64833e+01 2.04925e-04 DD step 32920999 load imb.: force 17.5% Step Time Lambda 32921000 658420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98180e+03 1.23556e+04 3.14703e+01 5.35087e+01 -9.17488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50415e+04 -1.52742e+04 -1.26642e+05 3.11631e+04 -9.54789e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 -4.25026e+01 1.88128e-04 DD step 32921499 load imb.: force 22.1% Step Time Lambda 32921500 658430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21688e+03 1.22917e+04 4.36165e+01 3.91126e+01 -9.14619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49196e+04 -1.52794e+04 -1.26070e+05 3.08181e+04 -9.52514e+04 Temperature Pressure (bar) Constr. rmsd 2.94791e+02 -5.14195e+01 1.91776e-04 DD step 32921999 load imb.: force 18.0% Step Time Lambda 32922000 658440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18546e+03 1.21767e+04 4.50499e+01 6.20112e+01 -9.15656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44859e+04 -1.52202e+04 -1.25802e+05 3.11529e+04 -9.46495e+04 Temperature Pressure (bar) Constr. rmsd 2.97992e+02 -8.25198e+01 1.90230e-04 DD step 32922499 load imb.: force 20.2% Step Time Lambda 32922500 658450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98534e+03 1.23314e+04 3.64910e+01 5.60168e+01 -9.10759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50182e+04 -1.51923e+04 -1.25877e+05 3.18489e+04 -9.40282e+04 Temperature Pressure (bar) Constr. rmsd 3.04651e+02 4.74502e+01 1.94517e-04 DD step 32922999 load imb.: force 18.4% Step Time Lambda 32923000 658460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12519e+03 1.24939e+04 4.49338e+01 6.32088e+01 -9.15192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53145e+04 -1.53984e+04 -1.26505e+05 3.19334e+04 -9.45714e+04 Temperature Pressure (bar) Constr. rmsd 3.05459e+02 -9.59263e+01 2.13168e-04 DD step 32923499 load imb.: force 18.9% Step Time Lambda 32923500 658470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05797e+03 1.24637e+04 3.86494e+01 7.90710e+01 -9.08030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50106e+04 -1.54122e+04 -1.25586e+05 3.15671e+04 -9.40193e+04 Temperature Pressure (bar) Constr. rmsd 3.01955e+02 -1.11561e+02 1.87810e-04 DD step 32923999 load imb.: force 20.8% Step Time Lambda 32924000 658480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21623e+03 1.23701e+04 3.87713e+01 5.09226e+01 -9.05504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49881e+04 -1.54577e+04 -1.25320e+05 3.12254e+04 -9.40947e+04 Temperature Pressure (bar) Constr. rmsd 2.98686e+02 -1.72530e+01 1.97349e-04 DD step 32924499 load imb.: force 22.4% Step Time Lambda 32924500 658490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84965e+03 1.25146e+04 2.67809e+01 8.29863e+01 -9.12744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50872e+04 -1.53372e+04 -1.26225e+05 3.13998e+04 -9.48249e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 -8.33112e+01 1.96691e-04 DD step 32924999 load imb.: force 22.9% Step Time Lambda 32925000 658500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17002e+03 1.23700e+04 4.27401e+01 6.99083e+01 -9.13233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55406e+04 -1.54197e+04 -1.26631e+05 3.16425e+04 -9.49884e+04 Temperature Pressure (bar) Constr. rmsd 3.02676e+02 -5.10193e+01 1.99986e-04 DD step 32925499 load imb.: force 18.4% Step Time Lambda 32925500 658510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11022e+03 1.23257e+04 2.99336e+01 6.17847e+01 -9.15905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49758e+04 -1.51769e+04 -1.26216e+05 3.13965e+04 -9.48191e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 2.79118e+01 1.99561e-04 DD step 32925999 load imb.: force 21.5% Step Time Lambda 32926000 658520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20827e+03 1.20773e+04 3.58477e+01 7.12169e+01 -9.16676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46929e+04 -1.53139e+04 -1.26282e+05 3.16546e+04 -9.46271e+04 Temperature Pressure (bar) Constr. rmsd 3.02792e+02 -2.28013e+01 1.96324e-04 DD step 32926499 load imb.: force 20.1% Step Time Lambda 32926500 658530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06490e+03 1.22765e+04 4.08554e+01 8.06865e+01 -9.06483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50584e+04 -1.53732e+04 -1.25617e+05 3.13157e+04 -9.43012e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 2.10520e+01 1.88308e-04 DD step 32926999 load imb.: force 20.7% Step Time Lambda 32927000 658540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19254e+03 1.23261e+04 3.93725e+01 7.01875e+01 -9.13459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49673e+04 -1.54536e+04 -1.26139e+05 3.19088e+04 -9.42298e+04 Temperature Pressure (bar) Constr. rmsd 3.05224e+02 1.15047e+01 2.09700e-04 DD step 32927499 load imb.: force 20.6% Step Time Lambda 32927500 658550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02295e+03 1.21139e+04 3.42565e+01 6.74901e+01 -9.12539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46681e+04 -1.53018e+04 -1.25985e+05 3.14752e+04 -9.45100e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 -3.05779e+00 1.91766e-04 DD step 32927999 load imb.: force 18.8% Step Time Lambda 32928000 658560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08723e+03 1.21455e+04 3.14552e+01 7.91207e+01 -9.03770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50089e+04 -1.52909e+04 -1.25334e+05 3.16074e+04 -9.37262e+04 Temperature Pressure (bar) Constr. rmsd 3.02340e+02 -9.93148e+00 1.90139e-04 DD step 32928499 load imb.: force 19.4% Step Time Lambda 32928500 658570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17531e+03 1.21715e+04 2.06284e+01 4.84523e+01 -9.11517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47190e+04 -1.53048e+04 -1.25760e+05 3.10300e+04 -9.47296e+04 Temperature Pressure (bar) Constr. rmsd 2.96817e+02 -2.03527e+01 1.94006e-04 DD step 32928999 load imb.: force 17.9% Step Time Lambda 32929000 658580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03493e+03 1.21579e+04 3.60472e+01 5.60113e+01 -9.17092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47536e+04 -1.52032e+04 -1.26381e+05 3.16089e+04 -9.47721e+04 Temperature Pressure (bar) Constr. rmsd 3.02355e+02 -8.96688e+01 1.95935e-04 DD step 32929499 load imb.: force 19.2% Step Time Lambda 32929500 658590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01126e+03 1.24444e+04 3.80773e+01 1.12116e+02 -9.11075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60862e+04 -1.53968e+04 -1.26985e+05 3.12919e+04 -9.56928e+04 Temperature Pressure (bar) Constr. rmsd 2.99322e+02 2.10631e+01 1.95986e-04 DD step 32929999 load imb.: force 19.2% Step Time Lambda 32930000 658600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84367e+03 1.21607e+04 3.50035e+01 5.65850e+01 -9.09923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51512e+04 -1.53434e+04 -1.26391e+05 3.11198e+04 -9.52711e+04 Temperature Pressure (bar) Constr. rmsd 2.97676e+02 -2.20076e+00 1.96728e-04 DD step 32930499 load imb.: force 20.4% Step Time Lambda 32930500 658610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08742e+03 1.22974e+04 2.74144e+01 4.33595e+01 -9.12769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55747e+04 -1.51861e+04 -1.26582e+05 3.18298e+04 -9.47523e+04 Temperature Pressure (bar) Constr. rmsd 3.04467e+02 6.49444e+00 1.96814e-04 DD step 32930999 load imb.: force 19.7% Step Time Lambda 32931000 658620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10950e+03 1.20569e+04 3.06392e+01 6.52597e+01 -9.10345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48294e+04 -1.51498e+04 -1.25751e+05 3.14850e+04 -9.42664e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 -2.83933e+01 2.04289e-04 DD step 32931499 load imb.: force 22.0% Step Time Lambda 32931500 658630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15651e+03 1.22662e+04 3.04551e+01 7.59321e+01 -9.15242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49645e+04 -1.52203e+04 -1.26180e+05 3.10689e+04 -9.51110e+04 Temperature Pressure (bar) Constr. rmsd 2.97189e+02 -7.00399e+01 1.87644e-04 DD step 32931999 load imb.: force 20.7% Step Time Lambda 32932000 658640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05586e+03 1.24894e+04 3.66836e+01 4.05206e+01 -9.13199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51394e+04 -1.53354e+04 -1.26172e+05 3.17682e+04 -9.44040e+04 Temperature Pressure (bar) Constr. rmsd 3.03878e+02 -1.01316e+01 2.00689e-04 DD step 32932499 load imb.: force 19.6% Step Time Lambda 32932500 658650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19373e+03 1.23032e+04 2.61136e+01 8.30064e+01 -9.11909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50619e+04 -1.53238e+04 -1.25970e+05 3.18401e+04 -9.41304e+04 Temperature Pressure (bar) Constr. rmsd 3.04566e+02 4.15675e+01 1.92508e-04 DD step 32932999 load imb.: force 19.4% Step Time Lambda 32933000 658660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18658e+03 1.23447e+04 5.10373e+01 6.54859e+01 -9.08387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48347e+04 -1.53187e+04 -1.25344e+05 3.15191e+04 -9.38252e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 1.04456e+01 1.94555e-04 DD step 32933499 load imb.: force 20.5% Step Time Lambda 32933500 658670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07453e+03 1.20988e+04 3.63332e+01 7.76259e+01 -9.10336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51340e+04 -1.51174e+04 -1.25998e+05 3.15148e+04 -9.44830e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 5.86976e+01 1.89108e-04 DD step 32933999 load imb.: force 17.2% Step Time Lambda 32934000 658680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16144e+03 1.23541e+04 4.61479e+01 5.83443e+01 -9.09560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48624e+04 -1.53044e+04 -1.25503e+05 3.14801e+04 -9.40227e+04 Temperature Pressure (bar) Constr. rmsd 3.01122e+02 3.84153e+01 1.84553e-04 DD step 32934499 load imb.: force 17.5% Step Time Lambda 32934500 658690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98134e+03 1.22640e+04 2.57277e+01 5.70999e+01 -9.08903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41969e+04 -1.51926e+04 -1.24952e+05 3.17285e+04 -9.32232e+04 Temperature Pressure (bar) Constr. rmsd 3.03498e+02 -2.85335e+01 1.94342e-04 DD step 32934999 load imb.: force 18.1% Step Time Lambda 32935000 658700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03732e+03 1.22520e+04 3.30808e+01 5.24316e+01 -9.14912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47412e+04 -1.52526e+04 -1.26110e+05 3.17958e+04 -9.43144e+04 Temperature Pressure (bar) Constr. rmsd 3.04142e+02 -2.27727e+01 2.09987e-04 DD step 32935499 load imb.: force 21.1% Step Time Lambda 32935500 658710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05823e+03 1.19813e+04 4.51530e+01 6.65787e+01 -9.17121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43966e+04 -1.51043e+04 -1.26062e+05 3.11772e+04 -9.48845e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 2.71350e+00 2.02892e-04 DD step 32935999 load imb.: force 17.1% Step Time Lambda 32936000 658720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11525e+03 1.23816e+04 3.56916e+01 6.72318e+01 -9.11476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44740e+04 -1.52993e+04 -1.25321e+05 3.14869e+04 -9.38343e+04 Temperature Pressure (bar) Constr. rmsd 3.01188e+02 -1.26785e+02 1.95828e-04 DD step 32936499 load imb.: force 17.6% Step Time Lambda 32936500 658730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20767e+03 1.21943e+04 3.50075e+01 4.21541e+01 -9.10944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45154e+04 -1.51989e+04 -1.25330e+05 3.08628e+04 -9.44668e+04 Temperature Pressure (bar) Constr. rmsd 2.95218e+02 -1.10755e+01 1.82059e-04 DD step 32936999 load imb.: force 18.4% Step Time Lambda 32937000 658740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08803e+03 1.23653e+04 3.64380e+01 7.14018e+01 -9.15705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50386e+04 -1.51577e+04 -1.26206e+05 3.11969e+04 -9.50087e+04 Temperature Pressure (bar) Constr. rmsd 2.98414e+02 3.56238e+01 1.95578e-04 DD step 32937499 load imb.: force 15.8% Step Time Lambda 32937500 658750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08761e+03 1.23010e+04 3.83454e+01 5.41769e+01 -9.13230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51343e+04 -1.53297e+04 -1.26306e+05 3.14686e+04 -9.48372e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 5.75325e+01 2.17176e-04 DD step 32937999 load imb.: force 20.2% Step Time Lambda 32938000 658760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08522e+03 1.21943e+04 3.51922e+01 5.14396e+01 -9.10067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51861e+04 -1.53311e+04 -1.26158e+05 3.12344e+04 -9.49233e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 3.92291e+01 1.94371e-04 DD step 32938499 load imb.: force 18.6% Step Time Lambda 32938500 658770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09703e+03 1.22809e+04 5.64561e+01 7.61422e+01 -9.12623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50415e+04 -1.51799e+04 -1.25973e+05 3.13345e+04 -9.46386e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 -4.61462e+01 1.93297e-04 DD step 32938999 load imb.: force 16.3% Step Time Lambda 32939000 658780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01158e+03 1.22438e+04 3.86522e+01 4.36957e+01 -9.14253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45938e+04 -1.52364e+04 -1.25918e+05 3.15021e+04 -9.44157e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 3.13929e+01 2.06829e-04 DD step 32939499 load imb.: force 19.1% Step Time Lambda 32939500 658790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94392e+03 1.23434e+04 3.83575e+01 4.77507e+01 -9.12147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50254e+04 -1.51362e+04 -1.26003e+05 3.12180e+04 -9.47848e+04 Temperature Pressure (bar) Constr. rmsd 2.98616e+02 3.19603e+01 1.97009e-04 DD step 32939999 load imb.: force 17.9% Step Time Lambda 32940000 658800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05814e+03 1.22617e+04 3.16795e+01 6.50333e+01 -9.10631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48231e+04 -1.53140e+04 -1.25784e+05 3.11142e+04 -9.46694e+04 Temperature Pressure (bar) Constr. rmsd 2.97622e+02 -3.03694e+01 1.99007e-04 DD step 32940499 load imb.: force 17.9% Step Time Lambda 32940500 658810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16090e+03 1.20736e+04 4.83596e+01 7.64117e+01 -9.13683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53298e+04 -1.52114e+04 -1.26550e+05 3.15440e+04 -9.50061e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 9.12064e+01 1.86752e-04 DD step 32940999 load imb.: force 18.1% Step Time Lambda 32941000 658820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10672e+03 1.24639e+04 4.66420e+01 5.70230e+01 -9.15223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46156e+04 -1.53510e+04 -1.25815e+05 3.17679e+04 -9.40467e+04 Temperature Pressure (bar) Constr. rmsd 3.03875e+02 -6.05844e+01 1.90508e-04 DD step 32941499 load imb.: force 20.6% Step Time Lambda 32941500 658830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06822e+03 1.21798e+04 3.72844e+01 6.83495e+01 -9.10037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41631e+04 -1.51533e+04 -1.24966e+05 3.10882e+04 -9.38782e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 -3.31206e+01 2.02989e-04 DD step 32941999 load imb.: force 21.3% Step Time Lambda 32942000 658840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24047e+03 1.23147e+04 3.81109e+01 5.12363e+01 -9.12962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46540e+04 -1.53199e+04 -1.25626e+05 3.11989e+04 -9.44267e+04 Temperature Pressure (bar) Constr. rmsd 2.98433e+02 3.46994e+01 1.90034e-04 DD step 32942499 load imb.: force 21.7% Step Time Lambda 32942500 658850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16383e+03 1.20561e+04 3.54864e+01 5.84918e+01 -9.10828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44306e+04 -1.52151e+04 -1.25415e+05 3.15635e+04 -9.38511e+04 Temperature Pressure (bar) Constr. rmsd 3.01920e+02 -3.31721e+01 2.03103e-04 DD step 32942999 load imb.: force 18.4% Step Time Lambda 32943000 658860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04572e+03 1.22085e+04 3.93130e+01 4.47832e+01 -9.09180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47275e+04 -1.52584e+04 -1.25566e+05 3.17395e+04 -9.38262e+04 Temperature Pressure (bar) Constr. rmsd 3.03603e+02 3.05823e+01 1.98890e-04 DD step 32943499 load imb.: force 17.8% Step Time Lambda 32943500 658870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90013e+03 1.23406e+04 3.00441e+01 5.12062e+01 -9.10875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54289e+04 -1.52139e+04 -1.26408e+05 3.10076e+04 -9.54007e+04 Temperature Pressure (bar) Constr. rmsd 2.96603e+02 1.20347e+02 2.03102e-04 DD step 32943999 load imb.: force 18.6% Step Time Lambda 32944000 658880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25261e+03 1.22206e+04 4.21270e+01 5.82475e+01 -9.13682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52439e+04 -1.54062e+04 -1.26445e+05 3.16798e+04 -9.47650e+04 Temperature Pressure (bar) Constr. rmsd 3.03032e+02 4.81955e+00 1.93390e-04 DD step 32944499 load imb.: force 20.3% Step Time Lambda 32944500 658890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09000e+03 1.22014e+04 3.46315e+01 5.95924e+01 -9.14343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42926e+04 -1.52397e+04 -1.25581e+05 3.17500e+04 -9.38310e+04 Temperature Pressure (bar) Constr. rmsd 3.03704e+02 -2.58993e+01 1.95254e-04 DD step 32944999 load imb.: force 19.9% Step Time Lambda 32945000 658900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20277e+03 1.21749e+04 4.73898e+01 6.94598e+01 -9.11837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50984e+04 -1.54209e+04 -1.26208e+05 3.11859e+04 -9.50225e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 -1.16155e+01 1.96488e-04 DD step 32945499 load imb.: force 21.3% Step Time Lambda 32945500 658910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16942e+03 1.20108e+04 4.08115e+01 8.14440e+01 -9.17584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46210e+04 -1.53230e+04 -1.26400e+05 3.15475e+04 -9.48525e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 -4.27378e+01 1.93713e-04 DD step 32945999 load imb.: force 19.4% Step Time Lambda 32946000 658920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15120e+03 1.20276e+04 4.79557e+01 7.09598e+01 -9.14048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40861e+04 -1.51836e+04 -1.25377e+05 3.20399e+04 -9.33369e+04 Temperature Pressure (bar) Constr. rmsd 3.06477e+02 -1.02328e+02 1.94859e-04 DD step 32946499 load imb.: force 18.2% Step Time Lambda 32946500 658930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12370e+03 1.21688e+04 3.46122e+01 5.59408e+01 -9.13239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50705e+04 -1.53153e+04 -1.26327e+05 3.15806e+04 -9.47460e+04 Temperature Pressure (bar) Constr. rmsd 3.02084e+02 -3.34300e+01 1.96064e-04 DD step 32946999 load imb.: force 17.5% Step Time Lambda 32947000 658940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03198e+03 1.21953e+04 2.48867e+01 5.43828e+01 -9.14042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46832e+04 -1.54065e+04 -1.26187e+05 3.13988e+04 -9.47886e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 3.02836e+01 1.95900e-04 DD step 32947499 load imb.: force 17.3% Step Time Lambda 32947500 658950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12049e+03 1.20954e+04 3.32395e+01 5.31178e+01 -9.13459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50540e+04 -1.51415e+04 -1.26239e+05 3.17814e+04 -9.44578e+04 Temperature Pressure (bar) Constr. rmsd 3.04004e+02 4.07702e+01 2.07221e-04 DD step 32947999 load imb.: force 17.6% Step Time Lambda 32948000 658960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92995e+03 1.22537e+04 2.92863e+01 7.06433e+01 -9.10806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55471e+04 -1.52288e+04 -1.26573e+05 3.15882e+04 -9.49848e+04 Temperature Pressure (bar) Constr. rmsd 3.02156e+02 1.08400e+01 2.04097e-04 DD step 32948499 load imb.: force 18.5% Step Time Lambda 32948500 658970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99836e+03 1.22024e+04 4.66928e+01 7.23955e+01 -9.12678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46954e+04 -1.53281e+04 -1.25971e+05 3.11468e+04 -9.48246e+04 Temperature Pressure (bar) Constr. rmsd 2.97935e+02 -5.44579e+01 2.11723e-04 DD step 32948999 load imb.: force 22.0% Step Time Lambda 32949000 658980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22691e+03 1.22832e+04 4.38962e+01 6.21883e+01 -9.16069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47611e+04 -1.53735e+04 -1.26125e+05 3.13632e+04 -9.47621e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 -5.95382e+01 1.98061e-04 DD step 32949499 load imb.: force 17.7% Step Time Lambda 32949500 658990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00860e+03 1.24994e+04 3.09970e+01 5.17228e+01 -9.12575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53876e+04 -1.53205e+04 -1.26375e+05 3.13381e+04 -9.50367e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 2.09785e+01 1.95515e-04 DD step 32949999 load imb.: force 19.7% Step Time Lambda 32950000 659000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14848e+03 1.20593e+04 2.97097e+01 6.01925e+01 -9.10999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46037e+04 -1.52094e+04 -1.25615e+05 3.14386e+04 -9.41768e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 2.67397e+01 2.02750e-04 DD step 32950499 load imb.: force 18.8% Step Time Lambda 32950500 659010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06992e+03 1.22857e+04 3.81261e+01 4.89559e+01 -9.14269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48029e+04 -1.53045e+04 -1.26092e+05 3.12332e+04 -9.48583e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 -9.61547e+01 1.95797e-04 DD step 32950999 load imb.: force 16.3% Step Time Lambda 32951000 659020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04691e+03 1.20343e+04 3.10998e+01 5.63256e+01 -9.08657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43982e+04 -1.50945e+04 -1.25190e+05 3.14144e+04 -9.37754e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 4.11585e+01 2.09634e-04 DD step 32951499 load imb.: force 16.2% Step Time Lambda 32951500 659030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88593e+03 1.22259e+04 3.51186e+01 5.76586e+01 -9.09807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51688e+04 -1.52727e+04 -1.26217e+05 3.18216e+04 -9.43959e+04 Temperature Pressure (bar) Constr. rmsd 3.04389e+02 -8.63903e+00 1.90897e-04 DD step 32951999 load imb.: force 16.7% Step Time Lambda 32952000 659040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26736e+03 1.22059e+04 4.38985e+01 5.26713e+01 -9.14350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48643e+04 -1.53897e+04 -1.26119e+05 3.10951e+04 -9.50242e+04 Temperature Pressure (bar) Constr. rmsd 2.97439e+02 -4.23502e+01 1.94446e-04 DD step 32952499 load imb.: force 17.7% Step Time Lambda 32952500 659050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84300e+03 1.21519e+04 3.86060e+01 6.73233e+01 -9.16802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43496e+04 -1.51823e+04 -1.26111e+05 3.15843e+04 -9.45270e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 -1.41296e+02 1.96322e-04 DD step 32952999 load imb.: force 19.3% Step Time Lambda 32953000 659060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23902e+03 1.22904e+04 2.25509e+01 5.16509e+01 -9.16272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48585e+04 -1.52719e+04 -1.26154e+05 3.10319e+04 -9.51220e+04 Temperature Pressure (bar) Constr. rmsd 2.96836e+02 1.90927e+01 1.84416e-04 DD step 32953499 load imb.: force 17.4% Step Time Lambda 32953500 659070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03562e+03 1.19125e+04 1.92840e+01 6.25167e+01 -9.14934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38472e+04 -1.50728e+04 -1.25384e+05 3.12857e+04 -9.40978e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 -8.54549e+01 1.90537e-04 DD step 32953999 load imb.: force 16.7% Step Time Lambda 32954000 659080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31303e+03 1.24091e+04 3.84521e+01 5.72274e+01 -9.06542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48572e+04 -1.53873e+04 -1.25081e+05 3.13175e+04 -9.37634e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 2.80597e+01 2.11641e-04 DD step 32954499 load imb.: force 20.7% Step Time Lambda 32954500 659090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03329e+03 1.22592e+04 3.99269e+01 6.27713e+01 -9.15344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48806e+04 -1.53698e+04 -1.26390e+05 3.15508e+04 -9.48388e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 -4.30294e+01 2.04174e-04 DD step 32954999 load imb.: force 19.8% Step Time Lambda 32955000 659100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05456e+03 1.23850e+04 3.43620e+01 4.09506e+01 -9.08450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52909e+04 -1.53856e+04 -1.26007e+05 3.13386e+04 -9.46680e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 8.06232e+00 2.00672e-04 DD step 32955499 load imb.: force 18.4% Step Time Lambda 32955500 659110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83701e+03 1.20016e+04 2.49570e+01 6.46320e+01 -9.13661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42639e+04 -1.51305e+04 -1.25832e+05 3.15707e+04 -9.42615e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 -9.89964e-01 1.92910e-04 DD step 32955999 load imb.: force 18.9% Step Time Lambda 32956000 659120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00277e+03 1.20625e+04 4.20850e+01 6.64003e+01 -9.12679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48831e+04 -1.51040e+04 -1.26081e+05 3.15592e+04 -9.45221e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 8.46818e+01 1.93356e-04 DD step 32956499 load imb.: force 20.4% Step Time Lambda 32956500 659130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90255e+03 1.21734e+04 3.51270e+01 5.18526e+01 -9.13428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53517e+04 -1.53046e+04 -1.26836e+05 3.14026e+04 -9.54336e+04 Temperature Pressure (bar) Constr. rmsd 3.00381e+02 5.32123e+01 2.05499e-04 DD step 32956999 load imb.: force 17.9% Step Time Lambda 32957000 659140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14709e+03 1.23062e+04 3.72566e+01 7.41583e+01 -9.14268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50669e+04 -1.54235e+04 -1.26353e+05 3.15310e+04 -9.48216e+04 Temperature Pressure (bar) Constr. rmsd 3.01609e+02 -1.38396e+01 1.89949e-04 DD step 32957499 load imb.: force 18.5% Step Time Lambda 32957500 659150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12043e+03 1.22617e+04 3.84711e+01 5.54588e+01 -9.12121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50436e+04 -1.53233e+04 -1.26103e+05 3.10185e+04 -9.50845e+04 Temperature Pressure (bar) Constr. rmsd 2.96707e+02 5.05554e+00 1.89952e-04 DD step 32957999 load imb.: force 18.9% Step Time Lambda 32958000 659160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05011e+03 1.23415e+04 5.01857e+01 6.62798e+01 -9.09179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46987e+04 -1.51375e+04 -1.25246e+05 3.12415e+04 -9.40045e+04 Temperature Pressure (bar) Constr. rmsd 2.98841e+02 -5.78628e+01 1.87206e-04 DD step 32958499 load imb.: force 17.9% Step Time Lambda 32958500 659170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94929e+03 1.23029e+04 4.09825e+01 6.12730e+01 -9.11535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48753e+04 -1.53744e+04 -1.26049e+05 3.15518e+04 -9.44971e+04 Temperature Pressure (bar) Constr. rmsd 3.01808e+02 -1.00233e+01 1.87796e-04 DD step 32958999 load imb.: force 20.3% Step Time Lambda 32959000 659180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02726e+03 1.23316e+04 3.08937e+01 4.18962e+01 -9.10244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46989e+04 -1.52688e+04 -1.25560e+05 3.15832e+04 -9.39772e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 4.24950e+01 2.06040e-04 DD step 32959499 load imb.: force 20.0% Step Time Lambda 32959500 659190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23782e+03 1.22038e+04 4.06858e+01 6.93954e+01 -9.05848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55606e+04 -1.54303e+04 -1.26024e+05 3.12457e+04 -9.47784e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 4.87857e+01 1.95582e-04 DD step 32959999 load imb.: force 17.1% Step Time Lambda 32960000 659200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20530e+03 1.24834e+04 2.98786e+01 6.20557e+01 -9.09176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53364e+04 -1.54658e+04 -1.25939e+05 3.12842e+04 -9.46550e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 3.30852e+01 1.94922e-04 DD step 32960499 load imb.: force 18.9% Step Time Lambda 32960500 659210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01497e+03 1.21967e+04 2.52205e+01 5.59449e+01 -9.13595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42680e+04 -1.51941e+04 -1.25529e+05 3.11747e+04 -9.43540e+04 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 -1.08859e+01 1.95179e-04 DD step 32960999 load imb.: force 17.9% Step Time Lambda 32961000 659220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19172e+03 1.23778e+04 4.20481e+01 7.54909e+01 -9.17452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49198e+04 -1.51896e+04 -1.26167e+05 3.09937e+04 -9.51738e+04 Temperature Pressure (bar) Constr. rmsd 2.96470e+02 -8.93820e+01 1.89999e-04 DD step 32961499 load imb.: force 20.2% Step Time Lambda 32961500 659230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14560e+03 1.23299e+04 3.57898e+01 8.39315e+01 -9.14138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53633e+04 -1.53346e+04 -1.26516e+05 3.18433e+04 -9.46732e+04 Temperature Pressure (bar) Constr. rmsd 3.04596e+02 3.90262e+01 2.05592e-04 DD step 32961999 load imb.: force 19.2% Step Time Lambda 32962000 659240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03210e+03 1.20924e+04 3.38649e+01 7.16157e+01 -9.13029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50738e+04 -1.52407e+04 -1.26387e+05 3.11457e+04 -9.52418e+04 Temperature Pressure (bar) Constr. rmsd 2.97924e+02 1.05628e+01 2.02621e-04 DD step 32962499 load imb.: force 17.8% Step Time Lambda 32962500 659250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02389e+03 1.22372e+04 4.85819e+01 8.33361e+01 -9.17743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43022e+04 -1.52094e+04 -1.25893e+05 3.06198e+04 -9.52731e+04 Temperature Pressure (bar) Constr. rmsd 2.92893e+02 -1.96693e+01 1.93639e-04 DD step 32962999 load imb.: force 18.9% Step Time Lambda 32963000 659260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14881e+03 1.22609e+04 6.86971e+01 5.81866e+01 -9.09041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49449e+04 -1.53991e+04 -1.25712e+05 3.09708e+04 -9.47407e+04 Temperature Pressure (bar) Constr. rmsd 2.96251e+02 -4.64464e+01 2.01003e-04 DD step 32963499 load imb.: force 17.2% Step Time Lambda 32963500 659270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04558e+03 1.21146e+04 4.80250e+01 7.21491e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49097e+04 -1.51420e+04 -1.25804e+05 3.10731e+04 -9.47314e+04 Temperature Pressure (bar) Constr. rmsd 2.97229e+02 -4.40199e+01 2.06025e-04 DD step 32963999 load imb.: force 18.4% Step Time Lambda 32964000 659280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00026e+03 1.23395e+04 5.01973e+01 7.75549e+01 -9.08292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50811e+04 -1.53311e+04 -1.25774e+05 3.16156e+04 -9.41582e+04 Temperature Pressure (bar) Constr. rmsd 3.02418e+02 8.55396e+01 1.92341e-04 DD step 32964499 load imb.: force 17.3% Step Time Lambda 32964500 659290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05352e+03 1.23195e+04 3.32102e+01 7.07201e+01 -9.11306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47465e+04 -1.52608e+04 -1.25661e+05 3.11679e+04 -9.44930e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 -4.04107e+01 1.81903e-04 DD step 32964999 load imb.: force 18.3% Step Time Lambda 32965000 659300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96294e+03 1.22937e+04 3.89945e+01 3.69830e+01 -9.16396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50912e+04 -1.52016e+04 -1.26600e+05 3.14065e+04 -9.51933e+04 Temperature Pressure (bar) Constr. rmsd 3.00418e+02 -2.69502e+01 1.94184e-04 DD step 32965499 load imb.: force 17.8% Step Time Lambda 32965500 659310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92810e+03 1.23569e+04 1.93126e+01 6.38612e+01 -9.07406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52649e+04 -1.53163e+04 -1.25954e+05 3.16259e+04 -9.43277e+04 Temperature Pressure (bar) Constr. rmsd 3.02517e+02 4.39068e+01 2.08998e-04 DD step 32965999 load imb.: force 19.4% Step Time Lambda 32966000 659320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94165e+03 1.22972e+04 2.67212e+01 4.65656e+01 -9.16636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46655e+04 -1.52270e+04 -1.26244e+05 3.15275e+04 -9.47164e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 4.12988e+01 1.91507e-04 DD step 32966499 load imb.: force 22.0% Step Time Lambda 32966500 659330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18094e+03 1.20541e+04 3.34761e+01 7.26497e+01 -9.11999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45942e+04 -1.53475e+04 -1.25800e+05 3.13119e+04 -9.44885e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 -2.06416e+01 1.87588e-04 DD step 32966999 load imb.: force 18.8% Step Time Lambda 32967000 659340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94368e+03 1.22426e+04 2.81839e+01 5.38111e+01 -9.14220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51783e+04 -1.52481e+04 -1.26580e+05 3.14902e+04 -9.50900e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 2.49033e+01 2.02894e-04 DD step 32967499 load imb.: force 21.0% Step Time Lambda 32967500 659350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11058e+03 1.19828e+04 2.77791e+01 5.88939e+01 -9.09583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45866e+04 -1.50633e+04 -1.25428e+05 3.19216e+04 -9.35067e+04 Temperature Pressure (bar) Constr. rmsd 3.05345e+02 -3.92567e+00 1.96215e-04 DD step 32967999 load imb.: force 18.0% Step Time Lambda 32968000 659360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18065e+03 1.21436e+04 4.39319e+01 8.26717e+01 -9.11630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45457e+04 -1.53633e+04 -1.25621e+05 3.16960e+04 -9.39251e+04 Temperature Pressure (bar) Constr. rmsd 3.03187e+02 5.83098e+00 1.95029e-04 DD step 32968499 load imb.: force 18.0% Step Time Lambda 32968500 659370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05217e+03 1.21012e+04 3.77911e+01 8.09918e+01 -9.11455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46826e+04 -1.52829e+04 -1.25839e+05 3.09706e+04 -9.48683e+04 Temperature Pressure (bar) Constr. rmsd 2.96249e+02 -2.94864e+00 1.97495e-04 DD step 32968999 load imb.: force 21.3% Step Time Lambda 32969000 659380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00466e+03 1.23524e+04 2.54909e+01 7.80890e+01 -9.13685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52202e+04 -1.53284e+04 -1.26456e+05 3.13873e+04 -9.50691e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 7.32593e+00 1.95162e-04 DD step 32969499 load imb.: force 17.1% Step Time Lambda 32969500 659390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95093e+03 1.21727e+04 6.44249e+01 5.00096e+01 -9.09790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53078e+04 -1.52527e+04 -1.26301e+05 3.13527e+04 -9.49488e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 2.98790e+00 1.99596e-04 DD step 32969999 load imb.: force 18.6% Step Time Lambda 32970000 659400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98729e+03 1.24492e+04 3.25219e+01 5.13523e+01 -9.08079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53791e+04 -1.54111e+04 -1.26078e+05 3.14773e+04 -9.46004e+04 Temperature Pressure (bar) Constr. rmsd 3.01096e+02 -1.38412e+01 1.83651e-04 DD step 32970499 load imb.: force 21.2% Step Time Lambda 32970500 659410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22071e+03 1.22619e+04 5.78267e+01 6.07411e+01 -9.10628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55410e+04 -1.53106e+04 -1.26313e+05 3.13626e+04 -9.49506e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 2.19142e+01 1.91670e-04 DD step 32970999 load imb.: force 20.9% Step Time Lambda 32971000 659420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96986e+03 1.18158e+04 2.59819e+01 4.86096e+01 -9.14161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39070e+04 -1.50744e+04 -1.25537e+05 3.19053e+04 -9.36319e+04 Temperature Pressure (bar) Constr. rmsd 3.05190e+02 -1.88934e+01 1.96012e-04 DD step 32971499 load imb.: force 22.4% Step Time Lambda 32971500 659430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08859e+03 1.23912e+04 4.36304e+01 8.42867e+01 -9.13601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50005e+04 -1.54108e+04 -1.26164e+05 3.11133e+04 -9.50505e+04 Temperature Pressure (bar) Constr. rmsd 2.97614e+02 9.48331e-01 1.90859e-04 DD step 32971999 load imb.: force 17.0% Step Time Lambda 32972000 659440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09265e+03 1.22977e+04 3.95673e+01 6.26968e+01 -9.06649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54121e+04 -1.53390e+04 -1.25923e+05 3.13098e+04 -9.46135e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 1.85729e+01 1.98073e-04 DD step 32972499 load imb.: force 17.2% Step Time Lambda 32972500 659450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16570e+03 1.20356e+04 4.63477e+01 7.06798e+01 -9.08644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46740e+04 -1.53657e+04 -1.25586e+05 3.13558e+04 -9.42299e+04 Temperature Pressure (bar) Constr. rmsd 2.99934e+02 -4.76139e+01 1.93408e-04 DD step 32972999 load imb.: force 17.1% Step Time Lambda 32973000 659460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99349e+03 1.21967e+04 4.25768e+01 6.70468e+01 -9.16199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51949e+04 -1.52934e+04 -1.26808e+05 3.12832e+04 -9.55252e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 -1.28013e+01 1.97647e-04 DD step 32973499 load imb.: force 19.3% Step Time Lambda 32973500 659470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99726e+03 1.20529e+04 3.12216e+01 5.26149e+01 -9.14123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41876e+04 -1.50997e+04 -1.25566e+05 3.12085e+04 -9.43570e+04 Temperature Pressure (bar) Constr. rmsd 2.98525e+02 -4.21140e+00 1.91557e-04 DD step 32973999 load imb.: force 19.2% Step Time Lambda 32974000 659480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08312e+03 1.23654e+04 3.69054e+01 7.27173e+01 -9.14869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51038e+04 -1.52887e+04 -1.26321e+05 3.12938e+04 -9.50275e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 -1.71328e+01 1.94563e-04 DD step 32974499 load imb.: force 19.5% Step Time Lambda 32974500 659490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86944e+03 1.21799e+04 3.24952e+01 5.63023e+01 -9.09635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40242e+04 -1.51060e+04 -1.24956e+05 3.18767e+04 -9.30789e+04 Temperature Pressure (bar) Constr. rmsd 3.04916e+02 -4.16673e+01 2.08015e-04 DD step 32974999 load imb.: force 21.8% Step Time Lambda 32975000 659500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09139e+03 1.20577e+04 4.94598e+01 5.98307e+01 -9.10485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50731e+04 -1.50708e+04 -1.25934e+05 3.13708e+04 -9.45632e+04 Temperature Pressure (bar) Constr. rmsd 3.00076e+02 1.61962e+02 1.92741e-04 DD step 32975499 load imb.: force 19.9% Step Time Lambda 32975500 659510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03192e+03 1.23105e+04 3.08186e+01 6.14875e+01 -9.08004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51444e+04 -1.51470e+04 -1.25657e+05 3.16280e+04 -9.40289e+04 Temperature Pressure (bar) Constr. rmsd 3.02537e+02 1.29097e+01 1.93793e-04 DD step 32975999 load imb.: force 18.2% Step Time Lambda 32976000 659520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08778e+03 1.23088e+04 4.62294e+01 4.53385e+01 -9.06911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49303e+04 -1.52255e+04 -1.25359e+05 3.06354e+04 -9.47234e+04 Temperature Pressure (bar) Constr. rmsd 2.93043e+02 -9.16161e+01 1.81193e-04 DD step 32976499 load imb.: force 19.3% Step Time Lambda 32976500 659530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14122e+03 1.22358e+04 5.46279e+01 5.09493e+01 -9.12843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46573e+04 -1.51681e+04 -1.25627e+05 3.11408e+04 -9.44863e+04 Temperature Pressure (bar) Constr. rmsd 2.97876e+02 6.98305e+00 1.94609e-04 DD step 32976999 load imb.: force 17.7% Step Time Lambda 32977000 659540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12573e+03 1.21910e+04 5.16888e+01 5.79930e+01 -9.10087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52673e+04 -1.52682e+04 -1.26118e+05 3.15104e+04 -9.46074e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 1.44480e+01 1.95374e-04 DD step 32977499 load imb.: force 18.7% Step Time Lambda 32977500 659550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08954e+03 1.23485e+04 7.28017e+01 6.90386e+01 -9.11077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55177e+04 -1.51849e+04 -1.26230e+05 3.15903e+04 -9.46401e+04 Temperature Pressure (bar) Constr. rmsd 3.02176e+02 9.99950e+01 1.91267e-04 DD step 32977999 load imb.: force 20.0% Step Time Lambda 32978000 659560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89562e+03 1.22454e+04 4.72353e+01 4.94254e+01 -9.14859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46638e+04 -1.51206e+04 -1.26033e+05 3.13671e+04 -9.46655e+04 Temperature Pressure (bar) Constr. rmsd 3.00042e+02 2.22064e+01 1.93113e-04 DD step 32978499 load imb.: force 18.8% Step Time Lambda 32978500 659570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04763e+03 1.23531e+04 3.83543e+01 7.13579e+01 -9.10429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52996e+04 -1.53206e+04 -1.26153e+05 3.11690e+04 -9.49836e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 -1.96636e+01 1.89695e-04 DD step 32978999 load imb.: force 19.6% Step Time Lambda 32979000 659580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98331e+03 1.22169e+04 5.18400e+01 6.04476e+01 -9.06957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52276e+04 -1.51718e+04 -1.25783e+05 3.16437e+04 -9.41388e+04 Temperature Pressure (bar) Constr. rmsd 3.02688e+02 6.99064e+01 1.95632e-04 DD step 32979499 load imb.: force 19.5% Step Time Lambda 32979500 659590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95788e+03 1.23020e+04 4.22788e+01 5.21614e+01 -9.11890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51904e+04 -1.51854e+04 -1.26210e+05 3.12611e+04 -9.49493e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 5.97151e+01 2.08351e-04 DD step 32979999 load imb.: force 18.8% Step Time Lambda 32980000 659600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93713e+03 1.23838e+04 3.00934e+01 6.87943e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57048e+04 -1.52621e+04 -1.26626e+05 3.13518e+04 -9.52738e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 7.30856e+01 1.93612e-04 DD step 32980499 load imb.: force 19.7% Step Time Lambda 32980500 659610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13676e+03 1.22393e+04 3.79753e+01 6.33898e+01 -9.10854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46984e+04 -1.52662e+04 -1.25573e+05 3.17220e+04 -9.38506e+04 Temperature Pressure (bar) Constr. rmsd 3.03436e+02 8.19037e+00 2.03659e-04 DD step 32980999 load imb.: force 22.5% Step Time Lambda 32981000 659620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09457e+03 1.20834e+04 4.33215e+01 7.69737e+01 -9.07191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51073e+04 -1.53634e+04 -1.25892e+05 3.16392e+04 -9.42524e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 2.31047e+01 1.83414e-04 DD step 32981499 load imb.: force 21.7% Step Time Lambda 32981500 659630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98991e+03 1.22743e+04 4.07696e+01 5.31938e+01 -9.11776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46962e+04 -1.51407e+04 -1.25656e+05 3.12959e+04 -9.43603e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 -6.51320e+01 1.87545e-04 DD step 32981999 load imb.: force 19.6% Step Time Lambda 32982000 659640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09405e+03 1.24702e+04 3.06861e+01 5.15053e+01 -9.08924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49169e+04 -1.52409e+04 -1.25404e+05 3.17200e+04 -9.36838e+04 Temperature Pressure (bar) Constr. rmsd 3.03417e+02 7.72999e+01 1.91535e-04 DD step 32982499 load imb.: force 20.3% Step Time Lambda 32982500 659650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12321e+03 1.21815e+04 4.06930e+01 7.28539e+01 -9.12130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51865e+04 -1.52053e+04 -1.26187e+05 3.20913e+04 -9.40953e+04 Temperature Pressure (bar) Constr. rmsd 3.06969e+02 3.22449e+01 2.03237e-04 DD step 32982999 load imb.: force 19.3% Step Time Lambda 32983000 659660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24619e+03 1.22764e+04 5.07400e+01 8.07797e+01 -9.13485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46585e+04 -1.53409e+04 -1.25694e+05 3.16141e+04 -9.40798e+04 Temperature Pressure (bar) Constr. rmsd 3.02404e+02 2.28401e+00 2.24269e-04 DD step 32983499 load imb.: force 19.3% Step Time Lambda 32983500 659670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19027e+03 1.22718e+04 5.69362e+01 7.89369e+01 -9.10993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54238e+04 -1.53529e+04 -1.26278e+05 3.16043e+04 -9.46737e+04 Temperature Pressure (bar) Constr. rmsd 3.02310e+02 8.18166e+00 2.09776e-04 DD step 32983999 load imb.: force 19.9% Step Time Lambda 32984000 659680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97391e+03 1.22098e+04 3.85904e+01 5.77616e+01 -9.08586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45432e+04 -1.52437e+04 -1.25365e+05 3.09614e+04 -9.44041e+04 Temperature Pressure (bar) Constr. rmsd 2.96161e+02 8.10280e+01 1.93119e-04 DD step 32984499 load imb.: force 20.4% Step Time Lambda 32984500 659690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02217e+03 1.23692e+04 4.59470e+01 1.00309e+02 -9.11356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51220e+04 -1.52313e+04 -1.25951e+05 3.10123e+04 -9.49388e+04 Temperature Pressure (bar) Constr. rmsd 2.96648e+02 -7.24840e+01 2.08267e-04 DD step 32984999 load imb.: force 19.4% Step Time Lambda 32985000 659700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30109e+03 1.26457e+04 4.92705e+01 6.01908e+01 -9.16422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53991e+04 -1.55391e+04 -1.26524e+05 3.14525e+04 -9.50716e+04 Temperature Pressure (bar) Constr. rmsd 3.00859e+02 -2.50863e+01 2.08617e-04 DD step 32985499 load imb.: force 18.8% Step Time Lambda 32985500 659710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01472e+03 1.22003e+04 3.81011e+01 5.51210e+01 -9.12357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49442e+04 -1.53873e+04 -1.26259e+05 3.15284e+04 -9.47305e+04 Temperature Pressure (bar) Constr. rmsd 3.01585e+02 6.06257e+00 1.92043e-04 DD step 32985999 load imb.: force 18.0% Step Time Lambda 32986000 659720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02085e+03 1.20619e+04 4.10572e+01 6.34782e+01 -9.08631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46723e+04 -1.50822e+04 -1.25430e+05 3.16721e+04 -9.37583e+04 Temperature Pressure (bar) Constr. rmsd 3.02959e+02 2.72592e+01 1.93739e-04 DD step 32986499 load imb.: force 23.2% Step Time Lambda 32986500 659730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31010e+03 1.21644e+04 4.54901e+01 7.39776e+01 -9.11866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44480e+04 -1.51414e+04 -1.25182e+05 3.15230e+04 -9.36589e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 5.74127e+01 1.97079e-04 DD step 32986999 load imb.: force 20.9% Step Time Lambda 32987000 659740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94642e+03 1.22254e+04 4.55874e+01 5.88301e+01 -9.11193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48500e+04 -1.51752e+04 -1.25868e+05 3.11763e+04 -9.46919e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 -5.20610e+01 1.98511e-04 DD step 32987499 load imb.: force 19.9% Step Time Lambda 32987500 659750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82530e+03 1.21910e+04 2.82382e+01 7.04284e+01 -9.13601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43900e+04 -1.51726e+04 -1.25808e+05 3.11662e+04 -9.46415e+04 Temperature Pressure (bar) Constr. rmsd 2.98120e+02 -1.39480e+02 1.94247e-04 DD step 32987999 load imb.: force 20.3% Step Time Lambda 32988000 659760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09018e+03 1.20696e+04 4.21740e+01 7.00061e+01 -9.12998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39293e+04 -1.51984e+04 -1.25156e+05 3.16361e+04 -9.35194e+04 Temperature Pressure (bar) Constr. rmsd 3.02615e+02 -3.97836e+01 1.97497e-04 DD step 32988499 load imb.: force 21.5% Step Time Lambda 32988500 659770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05223e+03 1.21064e+04 4.13099e+01 5.72914e+01 -9.05476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50267e+04 -1.52462e+04 -1.25563e+05 3.13518e+04 -9.42113e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 -2.78537e+01 1.98647e-04 DD step 32988999 load imb.: force 21.5% Step Time Lambda 32989000 659780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25715e+03 1.21752e+04 4.35223e+01 5.76079e+01 -9.15998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46929e+04 -1.53632e+04 -1.26122e+05 3.14117e+04 -9.47108e+04 Temperature Pressure (bar) Constr. rmsd 3.00468e+02 3.15143e+01 1.96733e-04 DD step 32989499 load imb.: force 18.1% Step Time Lambda 32989500 659790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93538e+03 1.23537e+04 4.96941e+01 5.43399e+01 -9.09991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46438e+04 -1.53172e+04 -1.25567e+05 3.16971e+04 -9.38699e+04 Temperature Pressure (bar) Constr. rmsd 3.03198e+02 -4.88439e+01 2.05487e-04 DD step 32989999 load imb.: force 21.4% Step Time Lambda 32990000 659800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25538e+03 1.22132e+04 3.50159e+01 3.67481e+01 -9.11483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45712e+04 -1.53956e+04 -1.25575e+05 3.17503e+04 -9.38245e+04 Temperature Pressure (bar) Constr. rmsd 3.03707e+02 8.02577e+00 2.00906e-04 DD step 32990499 load imb.: force 20.2% Step Time Lambda 32990500 659810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98905e+03 1.25006e+04 3.86164e+01 4.61851e+01 -9.08984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48385e+04 -1.52805e+04 -1.25443e+05 3.15480e+04 -9.38949e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 -2.60813e+01 2.12151e-04 DD step 32990999 load imb.: force 20.9% Step Time Lambda 32991000 659820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23399e+03 1.23050e+04 4.72141e+01 7.77348e+01 -9.13783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54667e+04 -1.53210e+04 -1.26502e+05 3.16905e+04 -9.48116e+04 Temperature Pressure (bar) Constr. rmsd 3.03135e+02 1.46735e+01 2.08490e-04 DD step 32991499 load imb.: force 18.6% Step Time Lambda 32991500 659830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09866e+03 1.22646e+04 3.49974e+01 6.17390e+01 -9.10646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48673e+04 -1.53533e+04 -1.25825e+05 3.12872e+04 -9.45380e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 -8.19583e+00 1.89040e-04 DD step 32991999 load imb.: force 19.9% Step Time Lambda 32992000 659840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93315e+03 1.22107e+04 3.75515e+01 8.25800e+01 -9.14145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51794e+04 -1.52688e+04 -1.26599e+05 3.11363e+04 -9.54625e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 8.78366e+01 1.83508e-04 DD step 32992499 load imb.: force 17.1% Step Time Lambda 32992500 659850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07579e+03 1.21535e+04 5.57486e+01 5.58340e+01 -9.12623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45950e+04 -1.53399e+04 -1.25856e+05 3.16493e+04 -9.42070e+04 Temperature Pressure (bar) Constr. rmsd 3.02741e+02 -7.52390e+01 1.99321e-04 DD step 32992999 load imb.: force 19.2% Step Time Lambda 32993000 659860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13508e+03 1.21387e+04 3.66627e+01 4.30736e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48019e+04 -1.52362e+04 -1.25915e+05 3.13461e+04 -9.45690e+04 Temperature Pressure (bar) Constr. rmsd 2.99840e+02 1.67760e+01 2.00224e-04 DD step 32993499 load imb.: force 21.6% Step Time Lambda 32993500 659870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07258e+03 1.22565e+04 7.23039e+01 8.71028e+01 -9.23022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45560e+04 -1.51545e+04 -1.26524e+05 3.09543e+04 -9.55698e+04 Temperature Pressure (bar) Constr. rmsd 2.96093e+02 -8.23620e+00 1.89671e-04 DD step 32993999 load imb.: force 17.9% Step Time Lambda 32994000 659880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10156e+03 1.23062e+04 4.64363e+01 8.70302e+01 -9.08221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51459e+04 -1.52795e+04 -1.25706e+05 3.07258e+04 -9.49806e+04 Temperature Pressure (bar) Constr. rmsd 2.93907e+02 -2.56237e+01 1.81059e-04 DD step 32994499 load imb.: force 18.1% Step Time Lambda 32994500 659890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03551e+03 1.20919e+04 5.30999e+01 7.90189e+01 -9.10896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41467e+04 -1.50973e+04 -1.25074e+05 3.16475e+04 -9.34265e+04 Temperature Pressure (bar) Constr. rmsd 3.02723e+02 -5.83135e+01 1.99562e-04 DD step 32994999 load imb.: force 21.1% Step Time Lambda 32995000 659900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16532e+03 1.21281e+04 3.80309e+01 5.91873e+01 -9.12808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50477e+04 -1.52835e+04 -1.26221e+05 3.12888e+04 -9.49325e+04 Temperature Pressure (bar) Constr. rmsd 2.99292e+02 6.20517e+01 2.05068e-04 DD step 32995499 load imb.: force 20.8% Step Time Lambda 32995500 659910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12624e+03 1.21590e+04 4.47158e+01 6.39376e+01 -9.16523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42400e+04 -1.50374e+04 -1.25536e+05 3.12046e+04 -9.43311e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 -1.74005e+01 1.99078e-04 DD step 32995999 load imb.: force 19.0% Step Time Lambda 32996000 659920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13545e+03 1.22017e+04 3.03366e+01 8.72296e+01 -9.15942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41518e+04 -1.52070e+04 -1.25498e+05 3.11539e+04 -9.43444e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 -6.68950e+01 1.95367e-04 DD step 32996499 load imb.: force 19.9% Step Time Lambda 32996500 659930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11932e+03 1.22111e+04 4.82836e+01 6.85575e+01 -9.14489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50606e+04 -1.52395e+04 -1.26302e+05 3.12737e+04 -9.50280e+04 Temperature Pressure (bar) Constr. rmsd 2.99148e+02 9.55309e+01 1.92148e-04 DD step 32996999 load imb.: force 21.1% Step Time Lambda 32997000 659940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08436e+03 1.22740e+04 4.70479e+01 8.66751e+01 -9.11071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56253e+04 -1.52048e+04 -1.26445e+05 3.08295e+04 -9.56156e+04 Temperature Pressure (bar) Constr. rmsd 2.94900e+02 3.85671e+01 1.87660e-04 DD step 32997499 load imb.: force 22.5% Step Time Lambda 32997500 659950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04362e+03 1.24479e+04 4.69326e+01 6.33416e+01 -9.09911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50787e+04 -1.54718e+04 -1.25940e+05 3.15941e+04 -9.43458e+04 Temperature Pressure (bar) Constr. rmsd 3.02213e+02 -4.76721e+01 1.99930e-04 DD step 32997999 load imb.: force 20.3% Step Time Lambda 32998000 659960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10289e+03 1.22448e+04 4.21925e+01 5.85285e+01 -9.13047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50386e+04 -1.52690e+04 -1.26164e+05 3.16258e+04 -9.45381e+04 Temperature Pressure (bar) Constr. rmsd 3.02517e+02 2.62961e+01 2.04494e-04 DD step 32998499 load imb.: force 21.1% Step Time Lambda 32998500 659970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21740e+03 1.20673e+04 6.62060e+01 6.62675e+01 -9.12646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48779e+04 -1.53696e+04 -1.26095e+05 3.13174e+04 -9.47776e+04 Temperature Pressure (bar) Constr. rmsd 2.99566e+02 -5.10665e+01 1.96444e-04 DD step 32998999 load imb.: force 19.0% Step Time Lambda 32999000 659980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92207e+03 1.23657e+04 4.22481e+01 4.38508e+01 -9.12830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55165e+04 -1.53131e+04 -1.26739e+05 3.11318e+04 -9.56070e+04 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 5.46990e+01 1.92189e-04 DD step 32999499 load imb.: force 17.7% Step Time Lambda 32999500 659990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20269e+03 1.20652e+04 3.08333e+01 6.65089e+01 -9.10694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52274e+04 -1.51942e+04 -1.26126e+05 3.15278e+04 -9.45979e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 7.29866e+00 1.88298e-04 DD step 32999999 load imb.: force 17.8% Step Time Lambda 33000000 660000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18735e+03 1.21065e+04 5.55920e+01 6.28150e+01 -9.14579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49388e+04 -1.51331e+04 -1.26118e+05 3.15739e+04 -9.45437e+04 Temperature Pressure (bar) Constr. rmsd 3.02020e+02 3.59466e+01 1.98314e-04 DD step 33000499 load imb.: force 19.6% Step Time Lambda 33000500 660010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07375e+03 1.20776e+04 4.63411e+01 4.40187e+01 -9.11200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45249e+04 -1.53195e+04 -1.25723e+05 3.17417e+04 -9.39810e+04 Temperature Pressure (bar) Constr. rmsd 3.03625e+02 -9.30277e+00 1.96261e-04 DD step 33000999 load imb.: force 20.1% Step Time Lambda 33001000 660020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01597e+03 1.24310e+04 2.96675e+01 6.55572e+01 -9.14141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53254e+04 -1.53906e+04 -1.26588e+05 3.09936e+04 -9.55942e+04 Temperature Pressure (bar) Constr. rmsd 2.96469e+02 2.31831e+01 1.99397e-04 DD step 33001499 load imb.: force 19.2% Step Time Lambda 33001500 660030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16054e+03 1.20076e+04 4.02583e+01 5.77544e+01 -9.10338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.52002e+04 -1.25767e+05 3.12343e+04 -9.45323e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 -7.51847e+01 2.03127e-04 DD step 33001999 load imb.: force 18.2% Step Time Lambda 33002000 660040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09037e+03 1.23235e+04 5.17615e+01 6.46855e+01 -9.14215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51104e+04 -1.52174e+04 -1.26219e+05 3.16385e+04 -9.45805e+04 Temperature Pressure (bar) Constr. rmsd 3.02638e+02 5.24807e+00 2.00291e-04 DD step 33002499 load imb.: force 19.6% Step Time Lambda 33002500 660050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98931e+03 1.21617e+04 5.16221e+01 5.45385e+01 -9.13954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45966e+04 -1.51453e+04 -1.25880e+05 3.16051e+04 -9.42750e+04 Temperature Pressure (bar) Constr. rmsd 3.02318e+02 6.49296e+00 1.93418e-04 DD step 33002999 load imb.: force 18.0% Step Time Lambda 33003000 660060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90993e+03 1.23103e+04 4.98880e+01 5.79736e+01 -9.04239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46409e+04 -1.50601e+04 -1.24797e+05 3.11464e+04 -9.36504e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 -1.16459e+02 1.97968e-04 DD step 33003499 load imb.: force 19.2% Step Time Lambda 33003500 660070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02940e+03 1.21760e+04 4.30544e+01 5.64745e+01 -9.12874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49496e+04 -1.51215e+04 -1.26054e+05 3.14644e+04 -9.45893e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 4.62878e+01 1.91925e-04 DD step 33003999 load imb.: force 19.6% Step Time Lambda 33004000 660080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09623e+03 1.23193e+04 4.21220e+01 5.03519e+01 -9.09907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52913e+04 -1.52264e+04 -1.26000e+05 3.16118e+04 -9.43887e+04 Temperature Pressure (bar) Constr. rmsd 3.02382e+02 2.99565e+00 1.98854e-04 DD step 33004499 load imb.: force 19.9% Step Time Lambda 33004500 660090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07310e+03 1.21898e+04 3.40962e+01 5.64143e+01 -9.15444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44142e+04 -1.52022e+04 -1.25807e+05 3.15323e+04 -9.42751e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 2.99873e+01 1.96631e-04 DD step 33004999 load imb.: force 19.8% Step Time Lambda 33005000 660100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03051e+03 1.20678e+04 3.41352e+01 7.11015e+01 -9.15314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49279e+04 -1.51331e+04 -1.26389e+05 3.15964e+04 -9.47925e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 6.62192e+01 1.89005e-04 DD step 33005499 load imb.: force 20.8% Step Time Lambda 33005500 660110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37874e+03 1.23294e+04 4.13374e+01 7.37241e+01 -9.16209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43280e+04 -1.53539e+04 -1.25480e+05 3.09583e+04 -9.45213e+04 Temperature Pressure (bar) Constr. rmsd 2.96131e+02 -1.03609e+01 1.87964e-04 DD step 33005999 load imb.: force 17.8% Step Time Lambda 33006000 660120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02932e+03 1.21409e+04 4.23041e+01 5.89199e+01 -9.13639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46801e+04 -1.52343e+04 -1.26007e+05 3.17412e+04 -9.42656e+04 Temperature Pressure (bar) Constr. rmsd 3.03620e+02 -5.82444e+01 1.94794e-04 DD step 33006499 load imb.: force 17.8% Step Time Lambda 33006500 660130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11468e+03 1.22650e+04 6.32570e+01 6.94255e+01 -9.15728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46093e+04 -1.52611e+04 -1.25931e+05 3.07113e+04 -9.52196e+04 Temperature Pressure (bar) Constr. rmsd 2.93768e+02 -1.49064e+01 1.87217e-04 DD step 33006999 load imb.: force 17.9% Step Time Lambda 33007000 660140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00552e+03 1.23333e+04 6.64497e+01 7.57211e+01 -9.15451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50641e+04 -1.52702e+04 -1.26398e+05 3.15518e+04 -9.48466e+04 Temperature Pressure (bar) Constr. rmsd 3.01808e+02 1.31466e+02 2.03445e-04 DD step 33007499 load imb.: force 21.2% Step Time Lambda 33007500 660150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96958e+03 1.21730e+04 4.61161e+01 4.83122e+01 -9.17576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54004e+04 -1.52324e+04 -1.27153e+05 3.15570e+04 -9.55963e+04 Temperature Pressure (bar) Constr. rmsd 3.01858e+02 5.31665e+01 1.94535e-04 DD step 33007999 load imb.: force 18.5% Step Time Lambda 33008000 660160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04366e+03 1.23901e+04 6.40743e+01 8.02814e+01 -9.07145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55036e+04 -1.53533e+04 -1.25993e+05 3.16181e+04 -9.43752e+04 Temperature Pressure (bar) Constr. rmsd 3.02443e+02 1.05193e+01 1.92480e-04 DD step 33008499 load imb.: force 17.7% Step Time Lambda 33008500 660170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07677e+03 1.21904e+04 4.32728e+01 7.11382e+01 -9.13145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44903e+04 -1.52932e+04 -1.25716e+05 3.14410e+04 -9.42754e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 3.46185e+01 1.99967e-04 DD step 33008999 load imb.: force 19.7% Step Time Lambda 33009000 660180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18649e+03 1.21795e+04 5.44955e+01 7.33717e+01 -9.17315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49921e+04 -1.53841e+04 -1.26614e+05 3.20383e+04 -9.45755e+04 Temperature Pressure (bar) Constr. rmsd 3.06462e+02 2.69613e+01 2.06747e-04 DD step 33009499 load imb.: force 19.4% Step Time Lambda 33009500 660190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99934e+03 1.22756e+04 3.57394e+01 4.70868e+01 -9.09939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47116e+04 -1.54308e+04 -1.25778e+05 3.15262e+04 -9.42523e+04 Temperature Pressure (bar) Constr. rmsd 3.01563e+02 -6.11021e+01 1.94044e-04 DD step 33009999 load imb.: force 16.5% Step Time Lambda 33010000 660200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00553e+03 1.23234e+04 3.73858e+01 5.69656e+01 -9.10954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45429e+04 -1.53672e+04 -1.25582e+05 3.13862e+04 -9.41960e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 -9.78357e+01 1.82098e-04 DD step 33010499 load imb.: force 17.7% Step Time Lambda 33010500 660210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17287e+03 1.20903e+04 5.56401e+01 6.69988e+01 -9.17708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42422e+04 -1.51619e+04 -1.25789e+05 3.09618e+04 -9.48274e+04 Temperature Pressure (bar) Constr. rmsd 2.96164e+02 -5.00603e+01 1.94409e-04 DD step 33010999 load imb.: force 19.0% Step Time Lambda 33011000 660220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12139e+03 1.21423e+04 3.29082e+01 5.07616e+01 -9.14030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52800e+04 -1.52702e+04 -1.26606e+05 3.12434e+04 -9.53624e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 -1.01070e+00 1.94270e-04 DD step 33011499 load imb.: force 21.9% Step Time Lambda 33011500 660230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99684e+03 1.21803e+04 3.77333e+01 5.74144e+01 -9.09225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52007e+04 -1.53161e+04 -1.26167e+05 3.05941e+04 -9.55729e+04 Temperature Pressure (bar) Constr. rmsd 2.92648e+02 -9.19481e+01 1.88848e-04 DD step 33011999 load imb.: force 21.4% Step Time Lambda 33012000 660240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12535e+03 1.22770e+04 3.13111e+01 8.88819e+01 -9.12595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53964e+04 -1.53872e+04 -1.26520e+05 3.15268e+04 -9.49936e+04 Temperature Pressure (bar) Constr. rmsd 3.01570e+02 1.41353e+01 2.04575e-04 DD step 33012499 load imb.: force 18.3% Step Time Lambda 33012500 660250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14120e+03 1.22875e+04 6.57920e+01 7.00446e+01 -9.17616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48385e+04 -1.53409e+04 -1.26376e+05 3.13389e+04 -9.50375e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 -1.82907e+01 1.78101e-04 DD step 33012999 load imb.: force 19.2% Step Time Lambda 33013000 660260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10706e+03 1.21912e+04 3.72391e+01 6.14159e+01 -9.14689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51042e+04 -1.53126e+04 -1.26489e+05 3.08641e+04 -9.56247e+04 Temperature Pressure (bar) Constr. rmsd 2.95230e+02 -6.84390e+01 2.02558e-04 DD step 33013499 load imb.: force 19.3% Step Time Lambda 33013500 660270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16860e+03 1.21416e+04 1.71852e+01 8.73662e+01 -9.14469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43339e+04 -1.52183e+04 -1.25584e+05 3.12901e+04 -9.42942e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 1.25012e+02 1.93932e-04 DD step 33013999 load imb.: force 18.7% Step Time Lambda 33014000 660280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17133e+03 1.22545e+04 4.23189e+01 7.26864e+01 -9.06895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52636e+04 -1.54652e+04 -1.25877e+05 3.13978e+04 -9.44797e+04 Temperature Pressure (bar) Constr. rmsd 3.00335e+02 1.81028e+01 2.07098e-04 DD step 33014499 load imb.: force 17.8% Step Time Lambda 33014500 660290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12398e+03 1.20814e+04 4.97087e+01 7.97608e+01 -9.15071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48686e+04 -1.51649e+04 -1.26206e+05 3.14170e+04 -9.47887e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 -5.52059e+01 1.94424e-04 DD step 33014999 load imb.: force 17.7% Step Time Lambda 33015000 660300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99919e+03 1.22584e+04 3.35158e+01 6.57953e+01 -9.11980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50796e+04 -1.53739e+04 -1.26295e+05 3.11182e+04 -9.51764e+04 Temperature Pressure (bar) Constr. rmsd 2.97660e+02 -3.39500e+01 2.00100e-04 DD step 33015499 load imb.: force 17.7% Step Time Lambda 33015500 660310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11809e+03 1.22447e+04 4.56149e+01 6.02555e+01 -9.07175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54309e+04 -1.52779e+04 -1.25958e+05 3.13363e+04 -9.46213e+04 Temperature Pressure (bar) Constr. rmsd 2.99747e+02 -3.21496e+01 1.83035e-04 DD step 33015999 load imb.: force 20.0% Step Time Lambda 33016000 660320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15489e+03 1.22632e+04 5.57893e+01 6.17382e+01 -9.18789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50494e+04 -1.55278e+04 -1.26920e+05 3.15179e+04 -9.54025e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 -1.62297e+01 1.92671e-04 DD step 33016499 load imb.: force 21.6% Step Time Lambda 33016500 660330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12785e+03 1.19939e+04 3.18696e+01 6.62241e+01 -9.08843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43609e+04 -1.51670e+04 -1.25192e+05 3.13642e+04 -9.38281e+04 Temperature Pressure (bar) Constr. rmsd 3.00014e+02 -1.41203e+02 2.03108e-04 DD step 33016999 load imb.: force 18.1% Step Time Lambda 33017000 660340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08900e+03 1.23089e+04 4.11268e+01 6.05806e+01 -9.13055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52396e+04 -1.52237e+04 -1.26269e+05 3.12855e+04 -9.49837e+04 Temperature Pressure (bar) Constr. rmsd 2.99261e+02 1.48828e+02 1.90904e-04 DD step 33017499 load imb.: force 20.5% Step Time Lambda 33017500 660350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24385e+03 1.21066e+04 3.86779e+01 4.90735e+01 -9.13422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46064e+04 -1.53475e+04 -1.25858e+05 3.08314e+04 -9.50266e+04 Temperature Pressure (bar) Constr. rmsd 2.94917e+02 -1.44582e+01 1.92171e-04 DD step 33017999 load imb.: force 16.8% Step Time Lambda 33018000 660360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26273e+03 1.22854e+04 2.66053e+01 7.48311e+01 -9.13700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44799e+04 -1.53583e+04 -1.25559e+05 3.11004e+04 -9.44582e+04 Temperature Pressure (bar) Constr. rmsd 2.97491e+02 9.70404e+01 1.99136e-04 DD step 33018499 load imb.: force 19.3% Step Time Lambda 33018500 660370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22054e+03 1.23161e+04 4.06325e+01 9.26652e+01 -9.13817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50329e+04 -1.54268e+04 -1.26171e+05 3.13728e+04 -9.47987e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 8.45001e+01 1.90328e-04 DD step 33018999 load imb.: force 18.7% Step Time Lambda 33019000 660380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07373e+03 1.21332e+04 3.61595e+01 6.61957e+01 -9.10328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49365e+04 -1.52831e+04 -1.25943e+05 3.12737e+04 -9.46694e+04 Temperature Pressure (bar) Constr. rmsd 2.99148e+02 3.94552e+01 1.93696e-04 DD step 33019499 load imb.: force 21.7% Step Time Lambda 33019500 660390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20263e+03 1.24711e+04 5.10836e+01 6.30880e+01 -9.18275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.61992e+04 -1.55831e+04 -1.27822e+05 3.12598e+04 -9.65620e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 -2.24127e+00 2.06558e-04 DD step 33019999 load imb.: force 17.0% Step Time Lambda 33020000 660400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11213e+03 1.20642e+04 2.55596e+01 7.46463e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48251e+04 -1.53503e+04 -1.26166e+05 3.14216e+04 -9.47445e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 6.27926e+01 1.92936e-04 DD step 33020499 load imb.: force 20.5% Step Time Lambda 33020500 660410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26858e+03 1.22566e+04 3.45430e+01 5.64190e+01 -9.17493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52637e+04 -1.53444e+04 -1.26741e+05 3.09594e+04 -9.57819e+04 Temperature Pressure (bar) Constr. rmsd 2.96142e+02 2.21975e+01 1.97389e-04 DD step 33020999 load imb.: force 20.1% Step Time Lambda 33021000 660420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23427e+03 1.24092e+04 4.63778e+01 6.36985e+01 -9.12595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55030e+04 -1.54115e+04 -1.26420e+05 3.16117e+04 -9.48087e+04 Temperature Pressure (bar) Constr. rmsd 3.02382e+02 8.22860e+01 1.97951e-04 DD step 33021499 load imb.: force 18.0% Step Time Lambda 33021500 660430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02221e+03 1.22295e+04 3.93154e+01 8.10279e+01 -9.12963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49360e+04 -1.52405e+04 -1.26101e+05 3.12775e+04 -9.48233e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 8.72443e+00 1.97363e-04 DD step 33021999 load imb.: force 18.6% Step Time Lambda 33022000 660440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19313e+03 1.23114e+04 5.06660e+01 5.45038e+01 -9.17985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44415e+04 -1.54508e+04 -1.26081e+05 3.15697e+04 -9.45114e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 -4.68105e+01 2.03763e-04 DD step 33022499 load imb.: force 18.6% Step Time Lambda 33022500 660450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19423e+03 1.21754e+04 4.62278e+01 5.42438e+01 -9.15053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50067e+04 -1.53075e+04 -1.26349e+05 3.14631e+04 -9.48864e+04 Temperature Pressure (bar) Constr. rmsd 3.00959e+02 2.72168e+01 1.98992e-04 DD step 33022999 load imb.: force 20.9% Step Time Lambda 33023000 660460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15711e+03 1.20094e+04 5.21481e+01 4.38157e+01 -9.10625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49263e+04 -1.52811e+04 -1.26007e+05 3.13933e+04 -9.46140e+04 Temperature Pressure (bar) Constr. rmsd 3.00293e+02 8.82729e+01 1.91128e-04 DD step 33023499 load imb.: force 16.4% Step Time Lambda 33023500 660470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22978e+03 1.20187e+04 3.02877e+01 5.25336e+01 -9.14281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43431e+04 -1.52137e+04 -1.25654e+05 3.11726e+04 -9.44810e+04 Temperature Pressure (bar) Constr. rmsd 2.98181e+02 -1.11168e+02 1.91956e-04 DD step 33023999 load imb.: force 19.2% Step Time Lambda 33024000 660480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19407e+03 1.23752e+04 3.80549e+01 7.00417e+01 -9.13082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42657e+04 -1.53048e+04 -1.25201e+05 3.13334e+04 -9.38680e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 -3.81987e+01 2.00495e-04 DD step 33024499 load imb.: force 18.0% Step Time Lambda 33024500 660490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08312e+03 1.22407e+04 2.78442e+01 4.88709e+01 -9.12996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45465e+04 -1.52459e+04 -1.25691e+05 3.11822e+04 -9.45092e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 -5.79598e+01 1.97452e-04 DD step 33024999 load imb.: force 17.6% Step Time Lambda 33025000 660500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16192e+03 1.25026e+04 4.55292e+01 5.47056e+01 -9.12179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55455e+04 -1.54213e+04 -1.26420e+05 3.14442e+04 -9.49757e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 4.16286e+01 1.85819e-04 DD step 33025499 load imb.: force 16.6% Step Time Lambda 33025500 660510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95663e+03 1.19947e+04 3.69376e+01 6.51930e+01 -9.14619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46651e+04 -1.51531e+04 -1.26227e+05 3.15314e+04 -9.46952e+04 Temperature Pressure (bar) Constr. rmsd 3.01613e+02 -6.43582e+01 1.90760e-04 DD step 33025999 load imb.: force 18.1% Step Time Lambda 33026000 660520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12692e+03 1.22336e+04 5.27029e+01 7.53552e+01 -9.15239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50160e+04 -1.53829e+04 -1.26434e+05 3.15308e+04 -9.49036e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 -3.24866e+00 2.01814e-04 DD step 33026499 load imb.: force 19.1% Step Time Lambda 33026500 660530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08026e+03 1.22274e+04 4.07690e+01 5.27880e+01 -9.13348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47388e+04 -1.53222e+04 -1.25995e+05 3.12317e+04 -9.47630e+04 Temperature Pressure (bar) Constr. rmsd 2.98746e+02 -7.30265e+01 1.90101e-04 DD step 33026999 load imb.: force 18.0% Step Time Lambda 33027000 660540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96683e+03 1.20992e+04 2.66094e+01 7.16531e+01 -9.13088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50581e+04 -1.52105e+04 -1.26413e+05 3.11466e+04 -9.52664e+04 Temperature Pressure (bar) Constr. rmsd 2.97933e+02 9.38601e+01 2.01702e-04 DD step 33027499 load imb.: force 20.4% Step Time Lambda 33027500 660550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04721e+03 1.20400e+04 3.14134e+01 5.01645e+01 -9.16059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46424e+04 -1.53749e+04 -1.26454e+05 3.10710e+04 -9.53833e+04 Temperature Pressure (bar) Constr. rmsd 2.97210e+02 -3.12522e+01 1.90425e-04 DD step 33027999 load imb.: force 17.8% Step Time Lambda 33028000 660560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92913e+03 1.22084e+04 3.53686e+01 9.47786e+01 -9.14373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49907e+04 -1.52565e+04 -1.26417e+05 3.14387e+04 -9.49781e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 8.76019e+00 1.83487e-04 DD step 33028499 load imb.: force 19.4% Step Time Lambda 33028500 660570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02886e+03 1.21748e+04 2.41323e+01 5.62660e+01 -9.14629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51963e+04 -1.53524e+04 -1.26728e+05 3.21724e+04 -9.45551e+04 Temperature Pressure (bar) Constr. rmsd 3.07745e+02 1.67456e+01 2.14952e-04 DD step 33028999 load imb.: force 20.5% Step Time Lambda 33029000 660580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96768e+03 1.21748e+04 4.37634e+01 5.99970e+01 -9.09770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49624e+04 -1.52460e+04 -1.25939e+05 3.16313e+04 -9.43079e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 6.33982e+01 2.06866e-04 DD step 33029499 load imb.: force 19.2% Step Time Lambda 33029500 660590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08210e+03 1.20898e+04 3.61160e+01 8.27851e+01 -9.19260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47314e+04 -1.52453e+04 -1.26612e+05 3.11405e+04 -9.54715e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 8.87339e-01 1.91701e-04 DD step 33029999 load imb.: force 19.2% Step Time Lambda 33030000 660600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13855e+03 1.21442e+04 3.71762e+01 4.83622e+01 -9.17488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48296e+04 -1.52132e+04 -1.26423e+05 3.16940e+04 -9.47292e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 -2.67830e+01 2.08844e-04 DD step 33030499 load imb.: force 16.3% Step Time Lambda 33030500 660610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13226e+03 1.23144e+04 2.58173e+01 3.84595e+01 -9.13951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45719e+04 -1.52776e+04 -1.25734e+05 3.13865e+04 -9.43473e+04 Temperature Pressure (bar) Constr. rmsd 3.00227e+02 -3.99353e+01 2.02524e-04 DD step 33030999 load imb.: force 18.1% Step Time Lambda 33031000 660620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20559e+03 1.23867e+04 3.73806e+01 6.44238e+01 -9.17063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50186e+04 -1.53190e+04 -1.26350e+05 3.14477e+04 -9.49021e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 1.69630e+01 1.93447e-04 DD step 33031499 load imb.: force 18.3% Step Time Lambda 33031500 660630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00231e+03 1.22012e+04 3.60291e+01 6.27829e+01 -9.12799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49155e+04 -1.53304e+04 -1.26223e+05 3.13753e+04 -9.48481e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 3.56076e+01 1.96702e-04 DD step 33031999 load imb.: force 15.6% Step Time Lambda 33032000 660640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18106e+03 1.23671e+04 5.21586e+01 6.57763e+01 -9.11774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44663e+04 -1.53475e+04 -1.25325e+05 3.15380e+04 -9.37872e+04 Temperature Pressure (bar) Constr. rmsd 3.01676e+02 7.51205e+00 1.89545e-04 DD step 33032499 load imb.: force 17.5% Step Time Lambda 33032500 660650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12000e+03 1.21518e+04 2.54485e+01 6.46731e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48203e+04 -1.52249e+04 -1.25716e+05 3.09902e+04 -9.47262e+04 Temperature Pressure (bar) Constr. rmsd 2.96436e+02 7.43550e+01 1.94281e-04 DD step 33032999 load imb.: force 18.9% Step Time Lambda 33033000 660660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00395e+03 1.23254e+04 2.78774e+01 7.39354e+01 -9.12113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49574e+04 -1.51517e+04 -1.25889e+05 3.11180e+04 -9.47713e+04 Temperature Pressure (bar) Constr. rmsd 2.97659e+02 7.58202e+01 2.15940e-04 DD step 33033499 load imb.: force 22.7% Step Time Lambda 33033500 660670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17847e+03 1.24166e+04 2.66529e+01 6.97422e+01 -9.12198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49033e+04 -1.53621e+04 -1.25794e+05 3.13009e+04 -9.44928e+04 Temperature Pressure (bar) Constr. rmsd 2.99408e+02 -1.09713e+02 1.90205e-04 DD step 33033999 load imb.: force 20.6% Step Time Lambda 33034000 660680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99687e+03 1.20174e+04 5.17209e+01 4.31895e+01 -9.11343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42631e+04 -1.52363e+04 -1.25525e+05 3.18452e+04 -9.36793e+04 Temperature Pressure (bar) Constr. rmsd 3.04615e+02 1.03713e+01 1.97171e-04 DD step 33034499 load imb.: force 18.7% Step Time Lambda 33034500 660690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92569e+03 1.22538e+04 3.77164e+01 5.63659e+01 -9.13363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45581e+04 -1.51670e+04 -1.25788e+05 3.15051e+04 -9.42828e+04 Temperature Pressure (bar) Constr. rmsd 3.01362e+02 3.64211e+01 1.97236e-04 DD step 33034999 load imb.: force 18.7% Step Time Lambda 33035000 660700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07278e+03 1.20789e+04 5.01292e+01 5.31424e+01 -9.07190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45401e+04 -1.53301e+04 -1.25334e+05 3.16845e+04 -9.36497e+04 Temperature Pressure (bar) Constr. rmsd 3.03077e+02 5.59224e+01 1.98297e-04 DD step 33035499 load imb.: force 17.0% Step Time Lambda 33035500 660710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95392e+03 1.19875e+04 5.23548e+01 6.96630e+01 -9.13056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42734e+04 -1.50158e+04 -1.25531e+05 3.15852e+04 -9.39461e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 2.72459e+01 1.90512e-04 DD step 33035999 load imb.: force 21.2% Step Time Lambda 33036000 660720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34628e+03 1.23075e+04 4.18623e+01 5.37160e+01 -9.18688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48698e+04 -1.54284e+04 -1.26418e+05 3.09251e+04 -9.54925e+04 Temperature Pressure (bar) Constr. rmsd 2.95814e+02 -2.31308e+01 1.86775e-04 DD step 33036499 load imb.: force 17.8% Step Time Lambda 33036500 660730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80810e+03 1.22566e+04 5.40030e+01 5.58716e+01 -9.11390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49717e+04 -1.52291e+04 -1.26165e+05 3.14399e+04 -9.47253e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 -3.17608e+01 1.97010e-04 DD step 33036999 load imb.: force 18.3% Step Time Lambda 33037000 660740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19713e+03 1.22937e+04 4.61259e+01 5.62664e+01 -9.13060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50862e+04 -1.53036e+04 -1.26103e+05 3.17097e+04 -9.43929e+04 Temperature Pressure (bar) Constr. rmsd 3.03319e+02 4.46141e+01 2.08380e-04 DD step 33037499 load imb.: force 21.8% Step Time Lambda 33037500 660750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91100e+03 1.22139e+04 5.61461e+01 7.16058e+01 -9.16210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45174e+04 -1.52140e+04 -1.26100e+05 3.08932e+04 -9.52066e+04 Temperature Pressure (bar) Constr. rmsd 2.95509e+02 -8.48571e+01 1.99916e-04 DD step 33037999 load imb.: force 19.2% Step Time Lambda 33038000 660760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23042e+03 1.24790e+04 3.78538e+01 6.69209e+01 -9.11034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54629e+04 -1.55399e+04 -1.26292e+05 3.12805e+04 -9.50115e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 1.72797e+01 1.94198e-04 DD step 33038499 load imb.: force 23.2% Step Time Lambda 33038500 660770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08541e+03 1.21206e+04 5.66213e+01 5.97415e+01 -9.14758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48360e+04 -1.50892e+04 -1.26079e+05 3.14557e+04 -9.46229e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 -1.33930e+02 1.89914e-04 DD step 33038999 load imb.: force 18.0% Step Time Lambda 33039000 660780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94320e+03 1.22155e+04 7.06254e+01 6.16652e+01 -9.10730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50141e+04 -1.52204e+04 -1.26016e+05 3.05517e+04 -9.54648e+04 Temperature Pressure (bar) Constr. rmsd 2.92242e+02 8.20268e+01 1.94760e-04 DD step 33039499 load imb.: force 20.8% Step Time Lambda 33039500 660790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08851e+03 1.22917e+04 5.03194e+01 6.80236e+01 -9.10479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45197e+04 -1.52750e+04 -1.25344e+05 3.17322e+04 -9.36119e+04 Temperature Pressure (bar) Constr. rmsd 3.03534e+02 -4.27433e+01 1.99214e-04 DD step 33039999 load imb.: force 16.9% Step Time Lambda 33040000 660800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91600e+03 1.21798e+04 6.03509e+01 7.93252e+01 -9.12734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45210e+04 -1.50687e+04 -1.25628e+05 3.12558e+04 -9.43719e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 6.34917e+01 1.91196e-04 DD step 33040499 load imb.: force 18.4% Step Time Lambda 33040500 660810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05909e+03 1.18922e+04 4.74155e+01 6.78853e+01 -9.08035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47911e+04 -1.52951e+04 -1.25823e+05 3.07723e+04 -9.50507e+04 Temperature Pressure (bar) Constr. rmsd 2.94352e+02 3.11031e+01 1.84830e-04 DD step 33040999 load imb.: force 20.6% Step Time Lambda 33041000 660820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02126e+03 1.21985e+04 3.63633e+01 7.56920e+01 -9.08086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45894e+04 -1.51613e+04 -1.25227e+05 3.12984e+04 -9.39291e+04 Temperature Pressure (bar) Constr. rmsd 2.99384e+02 3.90631e+00 1.99466e-04 DD step 33041499 load imb.: force 18.4% Step Time Lambda 33041500 660830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94809e+03 1.21216e+04 3.65786e+01 6.24374e+01 -9.11481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49122e+04 -1.52132e+04 -1.26105e+05 3.12451e+04 -9.48597e+04 Temperature Pressure (bar) Constr. rmsd 2.98875e+02 -1.44523e+01 1.85656e-04 DD step 33041999 load imb.: force 18.3% Step Time Lambda 33042000 660840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13807e+03 1.21364e+04 3.39966e+01 6.03200e+01 -9.10694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48991e+04 -1.53442e+04 -1.25944e+05 3.13169e+04 -9.46270e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 -7.05741e+01 2.02048e-04 DD step 33042499 load imb.: force 17.6% Step Time Lambda 33042500 660850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24211e+03 1.23087e+04 4.73943e+01 7.19887e+01 -9.15583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52056e+04 -1.53459e+04 -1.26440e+05 3.18736e+04 -9.45659e+04 Temperature Pressure (bar) Constr. rmsd 3.04887e+02 -3.52065e+00 1.99903e-04 DD step 33042999 load imb.: force 20.1% Step Time Lambda 33043000 660860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03136e+03 1.23285e+04 4.56103e+01 6.18105e+01 -9.12136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48717e+04 -1.52434e+04 -1.25861e+05 3.18956e+04 -9.39658e+04 Temperature Pressure (bar) Constr. rmsd 3.05097e+02 2.00748e+01 2.00237e-04 DD step 33043499 load imb.: force 17.3% Step Time Lambda 33043500 660870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26676e+03 1.22092e+04 3.23582e+01 5.88431e+01 -9.10104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46043e+04 -1.51497e+04 -1.25197e+05 3.09159e+04 -9.42814e+04 Temperature Pressure (bar) Constr. rmsd 2.95725e+02 -6.09692e+01 1.95424e-04 DD step 33043999 load imb.: force 18.6% Step Time Lambda 33044000 660880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18019e+03 1.21585e+04 6.43194e+01 5.96090e+01 -9.12763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48726e+04 -1.52093e+04 -1.25896e+05 3.10211e+04 -9.48744e+04 Temperature Pressure (bar) Constr. rmsd 2.96732e+02 7.54565e+01 2.05735e-04 DD step 33044499 load imb.: force 21.4% Step Time Lambda 33044500 660890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93446e+03 1.21927e+04 3.69701e+01 5.01255e+01 -9.13307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47915e+04 -1.52403e+04 -1.26148e+05 3.14111e+04 -9.47373e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 6.03765e+01 1.89462e-04 DD step 33044999 load imb.: force 19.6% Step Time Lambda 33045000 660900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03303e+03 1.21524e+04 4.46767e+01 5.43801e+01 -9.12768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50276e+04 -1.51399e+04 -1.26160e+05 3.13974e+04 -9.47624e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 1.06291e+02 2.07442e-04 DD step 33045499 load imb.: force 19.9% Step Time Lambda 33045500 660910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15121e+03 1.22381e+04 3.97331e+01 6.48982e+01 -9.13119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50384e+04 -1.53061e+04 -1.26162e+05 3.18226e+04 -9.43398e+04 Temperature Pressure (bar) Constr. rmsd 3.04398e+02 6.50099e+01 1.97847e-04 DD step 33045999 load imb.: force 20.0% Step Time Lambda 33046000 660920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91511e+03 1.21597e+04 4.64166e+01 6.75097e+01 -9.08232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51480e+04 -1.53504e+04 -1.26133e+05 3.13303e+04 -9.48026e+04 Temperature Pressure (bar) Constr. rmsd 2.99689e+02 -2.03719e+01 1.99135e-04 DD step 33046499 load imb.: force 18.6% Step Time Lambda 33046500 660930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97454e+03 1.22918e+04 4.11689e+01 7.19739e+01 -9.10114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44677e+04 -1.53142e+04 -1.25414e+05 3.16417e+04 -9.37721e+04 Temperature Pressure (bar) Constr. rmsd 3.02668e+02 -6.13751e+01 2.13168e-04 DD step 33046999 load imb.: force 20.9% Step Time Lambda 33047000 660940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03690e+03 1.23853e+04 4.05082e+01 5.39409e+01 -9.08145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48629e+04 -1.54104e+04 -1.25571e+05 3.14046e+04 -9.41665e+04 Temperature Pressure (bar) Constr. rmsd 3.00400e+02 1.55666e+02 1.91737e-04 DD step 33047499 load imb.: force 17.6% Step Time Lambda 33047500 660950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17456e+03 1.19965e+04 4.47662e+01 5.76651e+01 -9.13380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46253e+04 -1.51501e+04 -1.25840e+05 3.17471e+04 -9.40927e+04 Temperature Pressure (bar) Constr. rmsd 3.03677e+02 6.17423e+00 1.89816e-04 DD step 33047999 load imb.: force 20.2% Step Time Lambda 33048000 660960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25458e+03 1.23256e+04 3.42604e+01 6.55626e+01 -9.13065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47476e+04 -1.53668e+04 -1.25741e+05 3.13156e+04 -9.44254e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 1.51374e+01 1.95565e-04 DD step 33048499 load imb.: force 20.2% Step Time Lambda 33048500 660970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21227e+03 1.23373e+04 3.23811e+01 4.87332e+01 -9.15217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48416e+04 -1.53237e+04 -1.26056e+05 3.20040e+04 -9.40522e+04 Temperature Pressure (bar) Constr. rmsd 3.06133e+02 7.39278e+01 2.08335e-04 DD step 33048999 load imb.: force 19.6% Step Time Lambda 33049000 660980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06123e+03 1.21493e+04 4.12746e+01 6.73336e+01 -9.10196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50101e+04 -1.52605e+04 -1.25971e+05 3.13551e+04 -9.46159e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 -2.77032e+00 1.92938e-04 DD step 33049499 load imb.: force 21.0% Step Time Lambda 33049500 660990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01376e+03 1.20233e+04 4.36541e+01 5.32408e+01 -9.09736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47816e+04 -1.51879e+04 -1.25809e+05 3.12364e+04 -9.45727e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 6.61143e+01 1.87058e-04 DD step 33049999 load imb.: force 17.5% Step Time Lambda 33050000 661000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17741e+03 1.22302e+04 3.93388e+01 5.68157e+01 -9.17853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43735e+04 -1.52786e+04 -1.25934e+05 3.12346e+04 -9.46990e+04 Temperature Pressure (bar) Constr. rmsd 2.98774e+02 1.09951e+02 1.94154e-04 DD step 33050499 load imb.: force 17.5% Step Time Lambda 33050500 661010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00539e+03 1.24130e+04 3.76838e+01 5.04374e+01 -9.09750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52274e+04 -1.54332e+04 -1.26129e+05 3.12802e+04 -9.48489e+04 Temperature Pressure (bar) Constr. rmsd 2.99210e+02 -4.87189e+01 1.85934e-04 DD step 33050999 load imb.: force 18.3% Step Time Lambda 33051000 661020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04124e+03 1.23282e+04 2.95604e+01 5.91728e+01 -9.09678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48338e+04 -1.53820e+04 -1.25725e+05 3.17472e+04 -9.39782e+04 Temperature Pressure (bar) Constr. rmsd 3.03678e+02 2.35985e+01 2.04541e-04 DD step 33051499 load imb.: force 18.3% Step Time Lambda 33051500 661030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26880e+03 1.22964e+04 2.67112e+01 7.71262e+01 -9.16997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50914e+04 -1.53068e+04 -1.26429e+05 3.15851e+04 -9.48438e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 2.88913e+01 1.98289e-04 DD step 33051999 load imb.: force 17.2% Step Time Lambda 33052000 661040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78823e+03 1.22222e+04 3.35823e+01 8.02006e+01 -9.06752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52936e+04 -1.51569e+04 -1.26002e+05 3.14628e+04 -9.45387e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 2.20311e+01 1.97297e-04 DD step 33052499 load imb.: force 19.0% Step Time Lambda 33052500 661050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19383e+03 1.24344e+04 4.53130e+01 6.14276e+01 -9.14059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55733e+04 -1.54124e+04 -1.26657e+05 3.11422e+04 -9.55144e+04 Temperature Pressure (bar) Constr. rmsd 2.97891e+02 1.03223e+02 1.99052e-04 DD step 33052999 load imb.: force 18.9% Step Time Lambda 33053000 661060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14376e+03 1.23355e+04 3.17645e+01 5.45333e+01 -9.10602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56390e+04 -1.54167e+04 -1.26550e+05 3.13621e+04 -9.51882e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 1.14456e+02 2.01802e-04 DD step 33053499 load imb.: force 19.4% Step Time Lambda 33053500 661070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00733e+03 1.21266e+04 3.03462e+01 5.88242e+01 -9.15216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45226e+04 -1.50926e+04 -1.25914e+05 3.12424e+04 -9.46712e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 -5.86053e+01 2.04975e-04 DD step 33053999 load imb.: force 17.7% Step Time Lambda 33054000 661080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86995e+03 1.25181e+04 3.37711e+01 7.37341e+01 -9.14569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50071e+04 -1.52250e+04 -1.26194e+05 3.10972e+04 -9.50963e+04 Temperature Pressure (bar) Constr. rmsd 2.97460e+02 -1.83317e+01 2.02117e-04 DD step 33054499 load imb.: force 19.1% Step Time Lambda 33054500 661090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16518e+03 1.21831e+04 4.58395e+01 5.08114e+01 -9.17486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49040e+04 -1.53765e+04 -1.26584e+05 3.08518e+04 -9.57324e+04 Temperature Pressure (bar) Constr. rmsd 2.95113e+02 -5.94254e+01 1.88805e-04 DD step 33054999 load imb.: force 18.6% Step Time Lambda 33055000 661100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08941e+03 1.24676e+04 3.08158e+01 5.64736e+01 -9.11861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42852e+04 -1.52799e+04 -1.25107e+05 3.12015e+04 -9.39054e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 -8.33757e+00 1.96503e-04 DD step 33055499 load imb.: force 18.5% Step Time Lambda 33055500 661110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19959e+03 1.22212e+04 3.55786e+01 5.56814e+01 -9.11282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45497e+04 -1.52875e+04 -1.25453e+05 3.15868e+04 -9.38665e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 -1.78805e+01 2.00774e-04 DD step 33055999 load imb.: force 17.8% Step Time Lambda 33056000 661120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24912e+03 1.20454e+04 3.30529e+01 7.33691e+01 -9.17428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41088e+04 -1.51524e+04 -1.25603e+05 3.11679e+04 -9.44351e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 -2.27469e+01 1.95009e-04 DD step 33056499 load imb.: force 17.9% Step Time Lambda 33056500 661130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10661e+03 1.21350e+04 3.55825e+01 4.93949e+01 -9.10293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45845e+04 -1.52485e+04 -1.25536e+05 3.18172e+04 -9.37185e+04 Temperature Pressure (bar) Constr. rmsd 3.04347e+02 7.35769e+01 1.97549e-04 DD step 33056999 load imb.: force 17.3% Step Time Lambda 33057000 661140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13641e+03 1.22123e+04 3.67693e+01 5.89508e+01 -9.13670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50440e+04 -1.53606e+04 -1.26327e+05 3.20969e+04 -9.42302e+04 Temperature Pressure (bar) Constr. rmsd 3.07023e+02 3.87067e+01 1.93621e-04 DD step 33057499 load imb.: force 19.9% Step Time Lambda 33057500 661150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09246e+03 1.23876e+04 3.79070e+01 4.27380e+01 -9.11056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51647e+04 -1.54769e+04 -1.26187e+05 3.14159e+04 -9.47706e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 -3.52803e+01 1.96962e-04 DD step 33057999 load imb.: force 18.4% Step Time Lambda 33058000 661160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03250e+03 1.22010e+04 3.02237e+01 5.93941e+01 -9.12038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46576e+04 -1.52084e+04 -1.25747e+05 3.10545e+04 -9.46921e+04 Temperature Pressure (bar) Constr. rmsd 2.97052e+02 3.18546e+01 1.90323e-04 DD step 33058499 load imb.: force 15.5% Step Time Lambda 33058500 661170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23117e+03 1.19819e+04 4.14634e+01 7.50669e+01 -9.08182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48240e+04 -1.52006e+04 -1.25513e+05 3.12002e+04 -9.43130e+04 Temperature Pressure (bar) Constr. rmsd 2.98445e+02 3.38138e+01 1.94964e-04 DD step 33058999 load imb.: force 21.2% Step Time Lambda 33059000 661180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23469e+03 1.23121e+04 3.46665e+01 4.53704e+01 -9.14808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49599e+04 -1.54562e+04 -1.26270e+05 3.15463e+04 -9.47237e+04 Temperature Pressure (bar) Constr. rmsd 3.01756e+02 -5.96914e+01 1.91668e-04 DD step 33059499 load imb.: force 20.2% Step Time Lambda 33059500 661190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07940e+03 1.23990e+04 4.98721e+01 7.25049e+01 -9.15249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50178e+04 -1.53814e+04 -1.26323e+05 3.16719e+04 -9.46514e+04 Temperature Pressure (bar) Constr. rmsd 3.02957e+02 -1.56059e+01 2.06993e-04 DD step 33059999 load imb.: force 18.1% Step Time Lambda 33060000 661200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19332e+03 1.22574e+04 3.69539e+01 7.40379e+01 -9.08673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50870e+04 -1.53427e+04 -1.25735e+05 3.16371e+04 -9.40983e+04 Temperature Pressure (bar) Constr. rmsd 3.02624e+02 2.56034e+01 2.01207e-04 DD step 33060499 load imb.: force 19.0% Step Time Lambda 33060500 661210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16802e+03 1.22147e+04 4.12210e+01 6.84140e+01 -9.10902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48154e+04 -1.52793e+04 -1.25693e+05 3.15691e+04 -9.41235e+04 Temperature Pressure (bar) Constr. rmsd 3.01974e+02 8.52540e+00 1.96860e-04 DD step 33060999 load imb.: force 18.1% Step Time Lambda 33061000 661220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08971e+03 1.19933e+04 1.45672e+01 6.37509e+01 -9.09823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50745e+04 -1.51979e+04 -1.26093e+05 3.21033e+04 -9.39901e+04 Temperature Pressure (bar) Constr. rmsd 3.07083e+02 2.81377e+01 1.88295e-04 DD step 33061499 load imb.: force 17.8% Step Time Lambda 33061500 661230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22587e+03 1.23498e+04 4.66030e+01 4.85481e+01 -9.13874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51593e+04 -1.55477e+04 -1.26424e+05 3.16115e+04 -9.48121e+04 Temperature Pressure (bar) Constr. rmsd 3.02379e+02 2.75399e+01 2.10494e-04 DD step 33061999 load imb.: force 19.3% Step Time Lambda 33062000 661240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11913e+03 1.22489e+04 3.36222e+01 8.57254e+01 -9.12318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48771e+04 -1.52533e+04 -1.25875e+05 3.12509e+04 -9.46239e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 -3.70855e+01 1.90822e-04 DD step 33062499 load imb.: force 19.1% Step Time Lambda 33062500 661250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06258e+03 1.21464e+04 4.41638e+01 6.71809e+01 -9.13666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46865e+04 -1.50851e+04 -1.25818e+05 3.12941e+04 -9.45238e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 4.61767e+01 1.93686e-04 DD step 33062999 load imb.: force 18.1% Step Time Lambda 33063000 661260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27148e+03 1.22580e+04 3.85773e+01 4.68725e+01 -9.05392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49973e+04 -1.53465e+04 -1.25268e+05 3.15214e+04 -9.37466e+04 Temperature Pressure (bar) Constr. rmsd 3.01517e+02 5.49728e+01 1.89785e-04 DD step 33063499 load imb.: force 16.5% Step Time Lambda 33063500 661270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10909e+03 1.22192e+04 1.93302e+01 6.21057e+01 -9.07908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52127e+04 -1.53560e+04 -1.25950e+05 3.14480e+04 -9.45018e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 -2.07111e+01 1.98497e-04 DD step 33063999 load imb.: force 17.7% Step Time Lambda 33064000 661280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96370e+03 1.21083e+04 4.46067e+01 5.69931e+01 -9.09386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51360e+04 -1.51228e+04 -1.26024e+05 3.12364e+04 -9.47874e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 5.56553e+01 1.91826e-04 DD step 33064499 load imb.: force 19.3% Step Time Lambda 33064500 661290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14869e+03 1.21937e+04 3.59249e+01 6.31428e+01 -9.12625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48738e+04 -1.52875e+04 -1.25982e+05 3.15060e+04 -9.44764e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 1.55080e+01 1.96978e-04 DD step 33064999 load imb.: force 20.3% Step Time Lambda 33065000 661300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11544e+03 1.22441e+04 2.76350e+01 6.72127e+01 -9.10811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52119e+04 -1.54010e+04 -1.26240e+05 3.15037e+04 -9.47360e+04 Temperature Pressure (bar) Constr. rmsd 3.01348e+02 -3.11681e+01 1.95174e-04 DD step 33065499 load imb.: force 17.6% Step Time Lambda 33065500 661310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17687e+03 1.20625e+04 4.46230e+01 6.81607e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48698e+04 -1.51944e+04 -1.25943e+05 3.14820e+04 -9.44606e+04 Temperature Pressure (bar) Constr. rmsd 3.01140e+02 2.91895e+01 1.88501e-04 DD step 33065999 load imb.: force 19.4% Step Time Lambda 33066000 661320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03734e+03 1.22058e+04 2.52059e+01 5.51492e+01 -9.11517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48557e+04 -1.53312e+04 -1.26015e+05 3.11386e+04 -9.48765e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 -3.12714e+01 1.89572e-04 DD step 33066499 load imb.: force 19.0% Step Time Lambda 33066500 661330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16080e+03 1.22097e+04 1.89676e+01 6.64849e+01 -9.10811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48372e+04 -1.51919e+04 -1.25654e+05 3.16589e+04 -9.39953e+04 Temperature Pressure (bar) Constr. rmsd 3.02833e+02 -1.81963e+01 2.07860e-04 DD step 33066999 load imb.: force 21.4% Step Time Lambda 33067000 661340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05096e+03 1.22033e+04 4.38679e+01 7.81471e+01 -9.08898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46070e+04 -1.52549e+04 -1.25375e+05 3.14538e+04 -9.39216e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 3.42807e+01 1.94932e-04 DD step 33067499 load imb.: force 17.8% Step Time Lambda 33067500 661350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97255e+03 1.23376e+04 2.32035e+01 5.93329e+01 -9.05616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48726e+04 -1.53189e+04 -1.25360e+05 3.16720e+04 -9.36885e+04 Temperature Pressure (bar) Constr. rmsd 3.02958e+02 -1.07181e+00 1.93965e-04 DD step 33067999 load imb.: force 21.6% Step Time Lambda 33068000 661360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01629e+03 1.23655e+04 2.63080e+01 6.73562e+01 -9.10010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49581e+04 -1.53211e+04 -1.25805e+05 3.15309e+04 -9.42737e+04 Temperature Pressure (bar) Constr. rmsd 3.01608e+02 -3.78269e+01 1.98117e-04 DD step 33068499 load imb.: force 18.6% Step Time Lambda 33068500 661370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06985e+03 1.23531e+04 3.54210e+01 5.40897e+01 -9.11568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49567e+04 -1.52179e+04 -1.25819e+05 3.15503e+04 -9.42686e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 1.39184e+02 1.97312e-04 DD step 33068999 load imb.: force 22.7% Step Time Lambda 33069000 661380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92743e+03 1.19393e+04 4.42488e+01 4.44709e+01 -9.15846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46424e+04 -1.49915e+04 -1.26263e+05 3.08131e+04 -9.54499e+04 Temperature Pressure (bar) Constr. rmsd 2.94743e+02 5.54913e+01 1.87571e-04 DD step 33069499 load imb.: force 19.9% Step Time Lambda 33069500 661390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29298e+03 1.21349e+04 3.60559e+01 7.14265e+01 -9.10054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50254e+04 -1.51955e+04 -1.25691e+05 3.10939e+04 -9.45970e+04 Temperature Pressure (bar) Constr. rmsd 2.97429e+02 8.79017e+01 2.01643e-04 DD step 33069999 load imb.: force 18.5% Step Time Lambda 33070000 661400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14507e+03 1.21867e+04 4.81532e+01 7.14646e+01 -9.16604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50024e+04 -1.53430e+04 -1.26555e+05 3.10687e+04 -9.54858e+04 Temperature Pressure (bar) Constr. rmsd 2.97188e+02 1.90889e+01 1.91398e-04 DD step 33070499 load imb.: force 17.6% Step Time Lambda 33070500 661410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28674e+03 1.22498e+04 3.49428e+01 7.44794e+01 -9.17417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49627e+04 -1.53327e+04 -1.26391e+05 3.11323e+04 -9.52588e+04 Temperature Pressure (bar) Constr. rmsd 2.97796e+02 -7.37613e+01 1.93838e-04 DD step 33070999 load imb.: force 17.1% Step Time Lambda 33071000 661420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18466e+03 1.23510e+04 3.69049e+01 7.36563e+01 -9.11746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52399e+04 -1.52677e+04 -1.26036e+05 3.09649e+04 -9.50710e+04 Temperature Pressure (bar) Constr. rmsd 2.96194e+02 1.08608e+02 1.94706e-04 DD step 33071499 load imb.: force 18.1% Step Time Lambda 33071500 661430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07500e+03 1.23603e+04 3.74498e+01 5.24090e+01 -9.13360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44439e+04 -1.52128e+04 -1.25467e+05 3.10933e+04 -9.43742e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 1.84265e+01 1.97620e-04 DD step 33071999 load imb.: force 19.5% Step Time Lambda 33072000 661440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05963e+03 1.23219e+04 3.41206e+01 3.74252e+01 -9.11743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45917e+04 -1.52832e+04 -1.25596e+05 3.12738e+04 -9.43223e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 -2.34990e+01 1.99270e-04 DD step 33072499 load imb.: force 18.7% Step Time Lambda 33072500 661450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16895e+03 1.21749e+04 4.43136e+01 6.11193e+01 -9.12511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49019e+04 -1.52220e+04 -1.25926e+05 3.09003e+04 -9.50255e+04 Temperature Pressure (bar) Constr. rmsd 2.95577e+02 5.69906e+01 1.82587e-04 DD step 33072999 load imb.: force 16.7% Step Time Lambda 33073000 661460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21823e+03 1.24151e+04 5.02714e+01 6.89250e+01 -9.10020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53258e+04 -1.54652e+04 -1.26040e+05 3.13733e+04 -9.46671e+04 Temperature Pressure (bar) Constr. rmsd 3.00101e+02 -1.25734e+01 2.00133e-04 DD step 33073499 load imb.: force 17.2% Step Time Lambda 33073500 661470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94011e+03 1.20829e+04 3.90546e+01 4.55494e+01 -9.09615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51174e+04 -1.51506e+04 -1.26122e+05 3.14147e+04 -9.47072e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 -1.01684e+02 1.94721e-04 DD step 33073999 load imb.: force 16.3% Step Time Lambda 33074000 661480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09456e+03 1.21159e+04 3.95178e+01 5.51218e+01 -9.05906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50561e+04 -1.53164e+04 -1.25658e+05 3.11286e+04 -9.45294e+04 Temperature Pressure (bar) Constr. rmsd 2.97760e+02 -7.61478e+00 1.93261e-04 DD step 33074499 load imb.: force 18.2% Step Time Lambda 33074500 661490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81131e+03 1.20817e+04 4.78587e+01 4.83527e+01 -9.06060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42940e+04 -1.50466e+04 -1.24957e+05 3.16510e+04 -9.33064e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 -5.56466e+01 1.95981e-04 DD step 33074999 load imb.: force 16.9% Step Time Lambda 33075000 661500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19702e+03 1.23791e+04 5.92085e+01 4.67729e+01 -9.09079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53585e+04 -1.53387e+04 -1.25923e+05 3.12232e+04 -9.46997e+04 Temperature Pressure (bar) Constr. rmsd 2.98665e+02 5.97774e+01 1.97187e-04 DD step 33075499 load imb.: force 19.8% Step Time Lambda 33075500 661510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07771e+03 1.22570e+04 3.30946e+01 6.66667e+01 -9.13069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46076e+04 -1.52363e+04 -1.25716e+05 3.14798e+04 -9.42365e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 5.32149e+01 2.04877e-04 DD step 33075999 load imb.: force 19.4% Step Time Lambda 33076000 661520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21387e+03 1.20296e+04 2.83049e+01 5.17411e+01 -9.11150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45369e+04 -1.52344e+04 -1.25563e+05 3.13346e+04 -9.42283e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 -3.90281e+01 1.96397e-04 DD step 33076499 load imb.: force 20.9% Step Time Lambda 33076500 661530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09077e+03 1.23063e+04 2.75276e+01 6.72497e+01 -9.11518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44668e+04 -1.52416e+04 -1.25368e+05 3.15098e+04 -9.38586e+04 Temperature Pressure (bar) Constr. rmsd 3.01407e+02 -1.01258e+01 1.87615e-04 DD step 33076999 load imb.: force 18.7% Step Time Lambda 33077000 661540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06496e+03 1.22736e+04 4.39551e+01 6.53334e+01 -9.08539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44745e+04 -1.52058e+04 -1.25086e+05 3.11450e+04 -9.39414e+04 Temperature Pressure (bar) Constr. rmsd 2.97917e+02 3.69697e+01 1.92294e-04 DD step 33077499 load imb.: force 20.3% Step Time Lambda 33077500 661550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18711e+03 1.20673e+04 6.36804e+01 5.58379e+01 -9.09032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43555e+04 -1.52519e+04 -1.25137e+05 3.16233e+04 -9.35133e+04 Temperature Pressure (bar) Constr. rmsd 3.02493e+02 5.75275e+01 1.99477e-04 DD step 33077999 load imb.: force 20.7% Step Time Lambda 33078000 661560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18216e+03 1.24719e+04 3.62495e+01 5.47181e+01 -9.08470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59467e+04 -1.53217e+04 -1.26370e+05 3.15868e+04 -9.47836e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 -2.11661e+01 1.97277e-04 DD step 33078499 load imb.: force 19.4% Step Time Lambda 33078500 661570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14903e+03 1.22052e+04 3.97894e+01 4.62807e+01 -9.11992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49907e+04 -1.52776e+04 -1.26027e+05 3.12649e+04 -9.47624e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 2.12351e+00 1.88920e-04 DD step 33078999 load imb.: force 18.9% Step Time Lambda 33079000 661580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94906e+03 1.22214e+04 3.70956e+01 5.35432e+01 -9.07944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44951e+04 -1.51889e+04 -1.25217e+05 3.11003e+04 -9.41170e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 -3.34706e+01 1.91521e-04 DD step 33079499 load imb.: force 18.1% Step Time Lambda 33079500 661590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95779e+03 1.22724e+04 3.94525e+01 5.49547e+01 -9.08954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50267e+04 -1.53733e+04 -1.25971e+05 3.18690e+04 -9.41019e+04 Temperature Pressure (bar) Constr. rmsd 3.04842e+02 7.20457e+01 1.97015e-04 DD step 33079999 load imb.: force 18.7% Step Time Lambda 33080000 661600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23273e+03 1.20359e+04 3.85194e+01 6.56057e+01 -9.12001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45486e+04 -1.51904e+04 -1.25566e+05 3.11353e+04 -9.44311e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 2.45718e+01 2.05030e-04 DD step 33080499 load imb.: force 21.5% Step Time Lambda 33080500 661610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95845e+03 1.23400e+04 4.30942e+01 5.82467e+01 -9.04437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51851e+04 -1.51606e+04 -1.25390e+05 3.14549e+04 -9.39348e+04 Temperature Pressure (bar) Constr. rmsd 3.00882e+02 1.34631e+01 1.94526e-04 DD step 33080999 load imb.: force 18.0% Step Time Lambda 33081000 661620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14042e+03 1.21988e+04 3.06318e+01 3.87259e+01 -9.11946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50468e+04 -1.53336e+04 -1.26166e+05 3.16654e+04 -9.45009e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 -3.45517e+01 1.93007e-04 DD step 33081499 load imb.: force 21.7% Step Time Lambda 33081500 661630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07452e+03 1.23094e+04 4.69117e+01 6.64111e+01 -9.06660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48850e+04 -1.51985e+04 -1.25252e+05 3.12226e+04 -9.40296e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 -2.14768e+01 1.94268e-04 DD step 33081999 load imb.: force 21.1% Step Time Lambda 33082000 661640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06120e+03 1.20956e+04 2.41570e+01 6.96500e+01 -9.17149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44722e+04 -1.50543e+04 -1.25991e+05 3.11013e+04 -9.48894e+04 Temperature Pressure (bar) Constr. rmsd 2.97500e+02 4.20815e+01 1.94255e-04 DD step 33082499 load imb.: force 22.9% Step Time Lambda 33082500 661650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00095e+03 1.22611e+04 4.62014e+01 8.15928e+01 -9.12711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45871e+04 -1.52876e+04 -1.25756e+05 3.13653e+04 -9.43906e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 1.37537e+01 1.93236e-04 DD step 33082999 load imb.: force 22.7% Step Time Lambda 33083000 661660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03921e+03 1.20909e+04 3.34195e+01 6.36099e+01 -9.08825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42653e+04 -1.51919e+04 -1.25112e+05 3.16837e+04 -9.34288e+04 Temperature Pressure (bar) Constr. rmsd 3.03070e+02 -7.31773e+01 1.94172e-04 DD step 33083499 load imb.: force 19.7% Step Time Lambda 33083500 661670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95001e+03 1.22444e+04 4.25354e+01 6.80014e+01 -9.17272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43598e+04 -1.52247e+04 -1.26007e+05 3.10966e+04 -9.49102e+04 Temperature Pressure (bar) Constr. rmsd 2.97454e+02 -1.10478e+02 2.01096e-04 DD step 33083999 load imb.: force 19.2% Step Time Lambda 33084000 661680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11556e+03 1.22977e+04 2.87038e+01 6.32519e+01 -9.10183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51445e+04 -1.52605e+04 -1.25918e+05 3.14346e+04 -9.44835e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 6.08672e+01 2.01060e-04 DD step 33084499 load imb.: force 22.9% Step Time Lambda 33084500 661690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07088e+03 1.25198e+04 2.89243e+01 6.54606e+01 -9.12421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49167e+04 -1.53990e+04 -1.25873e+05 3.10026e+04 -9.48702e+04 Temperature Pressure (bar) Constr. rmsd 2.96555e+02 -5.39120e+01 1.90898e-04 DD step 33084999 load imb.: force 17.9% Step Time Lambda 33085000 661700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11242e+03 1.22795e+04 3.47474e+01 6.23470e+01 -9.10832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49630e+04 -1.53199e+04 -1.25877e+05 3.09682e+04 -9.49089e+04 Temperature Pressure (bar) Constr. rmsd 2.96226e+02 4.21360e+01 1.91679e-04 DD step 33085499 load imb.: force 21.2% Step Time Lambda 33085500 661710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03032e+03 1.23909e+04 2.77951e+01 4.42064e+01 -9.13875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54644e+04 -1.53227e+04 -1.26681e+05 3.13815e+04 -9.52999e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 6.96253e+01 1.90040e-04 DD step 33085999 load imb.: force 22.5% Step Time Lambda 33086000 661720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98694e+03 1.23462e+04 3.90534e+01 6.12078e+01 -9.11684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52039e+04 -1.52303e+04 -1.26169e+05 3.19081e+04 -9.42611e+04 Temperature Pressure (bar) Constr. rmsd 3.05216e+02 -1.60032e+01 2.01782e-04 DD step 33086499 load imb.: force 18.3% Step Time Lambda 33086500 661730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94712e+03 1.20354e+04 3.88554e+01 6.10057e+01 -9.13804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36223e+04 -1.50194e+04 -1.24940e+05 3.09628e+04 -9.39770e+04 Temperature Pressure (bar) Constr. rmsd 2.96174e+02 -7.28250e+01 1.86852e-04 DD step 33086999 load imb.: force 19.0% Step Time Lambda 33087000 661740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18375e+03 1.20580e+04 4.48147e+01 6.12422e+01 -9.12415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51298e+04 -1.52201e+04 -1.26244e+05 3.13736e+04 -9.48700e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 -9.23645e+01 1.85653e-04 DD step 33087499 load imb.: force 17.3% Step Time Lambda 33087500 661750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13371e+03 1.24723e+04 3.99796e+01 6.10974e+01 -9.15770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54328e+04 -1.53078e+04 -1.26611e+05 3.10026e+04 -9.56080e+04 Temperature Pressure (bar) Constr. rmsd 2.96555e+02 2.09523e+01 1.93897e-04 DD step 33087999 load imb.: force 22.7% Step Time Lambda 33088000 661760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14219e+03 1.20474e+04 3.53649e+01 5.22039e+01 -9.14648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41257e+04 -1.51070e+04 -1.25420e+05 3.09794e+04 -9.44411e+04 Temperature Pressure (bar) Constr. rmsd 2.96333e+02 -1.16707e+02 1.87916e-04 DD step 33088499 load imb.: force 20.3% Step Time Lambda 33088500 661770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04168e+03 1.23534e+04 4.58346e+01 7.04864e+01 -9.13408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47268e+04 -1.53368e+04 -1.25893e+05 3.15626e+04 -9.43305e+04 Temperature Pressure (bar) Constr. rmsd 3.01912e+02 -2.10322e+01 2.07296e-04 DD step 33088999 load imb.: force 18.0% Step Time Lambda 33089000 661780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09666e+03 1.22508e+04 3.03368e+01 6.21355e+01 -9.13509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45166e+04 -1.52561e+04 -1.25684e+05 3.16976e+04 -9.39861e+04 Temperature Pressure (bar) Constr. rmsd 3.03203e+02 -4.71806e+01 1.97674e-04 DD step 33089499 load imb.: force 16.4% Step Time Lambda 33089500 661790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23539e+03 1.20920e+04 4.05825e+01 6.02564e+01 -9.09894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43446e+04 -1.52187e+04 -1.25124e+05 3.18384e+04 -9.32859e+04 Temperature Pressure (bar) Constr. rmsd 3.04550e+02 -5.51595e+01 2.00686e-04 DD step 33089999 load imb.: force 16.7% Step Time Lambda 33090000 661800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01614e+03 1.19955e+04 3.93265e+01 5.40166e+01 -9.07101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49628e+04 -1.51655e+04 -1.25733e+05 3.19482e+04 -9.37852e+04 Temperature Pressure (bar) Constr. rmsd 3.05600e+02 2.11305e+01 1.95520e-04 DD step 33090499 load imb.: force 18.1% Step Time Lambda 33090500 661810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23794e+03 1.24017e+04 4.24707e+01 5.56156e+01 -9.11564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47814e+04 -1.52778e+04 -1.25478e+05 3.13805e+04 -9.40975e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 -2.85543e-01 1.89926e-04 DD step 33090999 load imb.: force 21.4% Step Time Lambda 33091000 661820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00632e+03 1.21875e+04 5.49092e+01 6.29866e+01 -9.10791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48854e+04 -1.51651e+04 -1.25818e+05 3.16126e+04 -9.42054e+04 Temperature Pressure (bar) Constr. rmsd 3.02390e+02 7.26924e+01 1.94513e-04 DD step 33091499 load imb.: force 17.6% Step Time Lambda 33091500 661830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13548e+03 1.21614e+04 3.16229e+01 5.42020e+01 -9.14827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42459e+04 -1.52147e+04 -1.25560e+05 3.15764e+04 -9.39840e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 -7.21507e+01 1.82218e-04 DD step 33091999 load imb.: force 19.8% Step Time Lambda 33092000 661840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91927e+03 1.20763e+04 3.77302e+01 6.76798e+01 -9.12140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53480e+04 -1.50728e+04 -1.26534e+05 3.16010e+04 -9.49329e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 4.97499e+01 1.99518e-04 DD step 33092499 load imb.: force 19.0% Step Time Lambda 33092500 661850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17814e+03 1.21991e+04 2.78832e+01 8.10010e+01 -9.06839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51755e+04 -1.52312e+04 -1.25604e+05 3.11744e+04 -9.44301e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 1.53363e+01 1.98474e-04 DD step 33092999 load imb.: force 20.2% Step Time Lambda 33093000 661860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06877e+03 1.21712e+04 3.92872e+01 6.77639e+01 -9.15180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43608e+04 -1.52423e+04 -1.25774e+05 3.16616e+04 -9.41124e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 -1.43398e+02 1.99846e-04 DD step 33093499 load imb.: force 18.2% Step Time Lambda 33093500 661870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10699e+03 1.22525e+04 2.71868e+01 5.60561e+01 -9.09141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41652e+04 -1.52532e+04 -1.24890e+05 3.14062e+04 -9.34837e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 -4.98240e+01 1.89830e-04 DD step 33093999 load imb.: force 18.8% Step Time Lambda 33094000 661880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94343e+03 1.22805e+04 4.11522e+01 7.28203e+01 -9.09158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56542e+04 -1.52764e+04 -1.26509e+05 3.17160e+04 -9.47925e+04 Temperature Pressure (bar) Constr. rmsd 3.03379e+02 5.66522e+01 1.98074e-04 DD step 33094499 load imb.: force 21.1% Step Time Lambda 33094500 661890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06077e+03 1.22531e+04 3.02671e+01 6.40331e+01 -9.07225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50029e+04 -1.53333e+04 -1.25651e+05 3.14885e+04 -9.41621e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 1.16321e+02 1.89793e-04 DD step 33094999 load imb.: force 20.8% Step Time Lambda 33095000 661900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18110e+03 1.23079e+04 4.95199e+01 6.42153e+01 -9.11726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49118e+04 -1.53194e+04 -1.25801e+05 3.17776e+04 -9.40235e+04 Temperature Pressure (bar) Constr. rmsd 3.03969e+02 1.01962e+01 1.98954e-04 DD step 33095499 load imb.: force 20.6% Step Time Lambda 33095500 661910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10013e+03 1.21704e+04 2.62230e+01 3.88217e+01 -9.04334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49008e+04 -1.52335e+04 -1.25232e+05 3.12173e+04 -9.40148e+04 Temperature Pressure (bar) Constr. rmsd 2.98609e+02 -2.12568e+00 2.00333e-04 DD step 33095999 load imb.: force 20.0% Step Time Lambda 33096000 661920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00003e+03 1.22425e+04 2.88403e+01 4.65973e+01 -9.11395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50882e+04 -1.52226e+04 -1.26132e+05 3.06975e+04 -9.54348e+04 Temperature Pressure (bar) Constr. rmsd 2.93637e+02 5.39043e+01 1.97964e-04 DD step 33096499 load imb.: force 18.5% Step Time Lambda 33096500 661930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14753e+03 1.22236e+04 2.76224e+01 4.89022e+01 -9.16510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47160e+04 -1.52819e+04 -1.26201e+05 3.11842e+04 -9.50170e+04 Temperature Pressure (bar) Constr. rmsd 2.98292e+02 -8.46340e+01 1.92821e-04 DD step 33096999 load imb.: force 18.2% Step Time Lambda 33097000 661940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05334e+03 1.21381e+04 2.05794e+01 5.33625e+01 -9.05814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48665e+04 -1.52388e+04 -1.25421e+05 3.11889e+04 -9.42324e+04 Temperature Pressure (bar) Constr. rmsd 2.98337e+02 6.79386e+01 1.92747e-04 DD step 33097499 load imb.: force 19.4% Step Time Lambda 33097500 661950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07778e+03 1.22464e+04 5.21044e+01 5.06052e+01 -9.12211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47132e+04 -1.51859e+04 -1.25693e+05 3.19852e+04 -9.37081e+04 Temperature Pressure (bar) Constr. rmsd 3.05954e+02 7.63501e+01 1.99246e-04 DD step 33097999 load imb.: force 17.9% Step Time Lambda 33098000 661960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20111e+03 1.24475e+04 4.59231e+01 5.82734e+01 -9.14290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46620e+04 -1.52781e+04 -1.25616e+05 3.11419e+04 -9.44744e+04 Temperature Pressure (bar) Constr. rmsd 2.97887e+02 9.22184e+00 1.87025e-04 DD step 33098499 load imb.: force 20.6% Step Time Lambda 33098500 661970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20682e+03 1.24752e+04 3.89656e+01 7.15056e+01 -9.11223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49251e+04 -1.53124e+04 -1.25567e+05 3.10362e+04 -9.45312e+04 Temperature Pressure (bar) Constr. rmsd 2.96876e+02 2.26892e+01 2.04905e-04 DD step 33098999 load imb.: force 19.6% Step Time Lambda 33099000 661980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08299e+03 1.20855e+04 3.56785e+01 6.60669e+01 -9.10175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41857e+04 -1.51139e+04 -1.25047e+05 3.08144e+04 -9.42325e+04 Temperature Pressure (bar) Constr. rmsd 2.94754e+02 -1.34392e+01 1.86311e-04 DD step 33099499 load imb.: force 18.7% Step Time Lambda 33099500 661990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96272e+03 1.22470e+04 3.95665e+01 8.38984e+01 -9.14722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47573e+04 -1.52534e+04 -1.26150e+05 3.19416e+04 -9.42082e+04 Temperature Pressure (bar) Constr. rmsd 3.05537e+02 7.51039e+00 2.07161e-04 DD step 33099999 load imb.: force 22.5% Step Time Lambda 33100000 662000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17334e+03 1.21544e+04 4.31448e+01 7.59496e+01 -9.11089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47155e+04 -1.52252e+04 -1.25603e+05 3.16940e+04 -9.39088e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 1.49914e+01 1.97621e-04 DD step 33100499 load imb.: force 21.6% Step Time Lambda 33100500 662010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81307e+03 1.23270e+04 2.41903e+01 3.40052e+01 -9.10276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49153e+04 -1.52018e+04 -1.25947e+05 3.13872e+04 -9.45594e+04 Temperature Pressure (bar) Constr. rmsd 3.00234e+02 5.05788e+01 2.00805e-04 DD step 33100999 load imb.: force 19.7% Step Time Lambda 33101000 662020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08970e+03 1.22331e+04 4.14617e+01 5.87072e+01 -9.12856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52279e+04 -1.52083e+04 -1.26299e+05 3.13616e+04 -9.49373e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 8.24805e+01 1.86263e-04 DD step 33101499 load imb.: force 17.7% Step Time Lambda 33101500 662030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12844e+03 1.20261e+04 3.07348e+01 6.78251e+01 -9.14063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44480e+04 -1.50895e+04 -1.25691e+05 3.13626e+04 -9.43282e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 -9.82112e+01 1.79691e-04 DD step 33101999 load imb.: force 18.7% Step Time Lambda 33102000 662040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99496e+03 1.24236e+04 4.06094e+01 5.67325e+01 -9.15418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52273e+04 -1.52525e+04 -1.26506e+05 3.16402e+04 -9.48655e+04 Temperature Pressure (bar) Constr. rmsd 3.02654e+02 -7.11159e+01 2.00635e-04 DD step 33102499 load imb.: force 17.4% Step Time Lambda 33102500 662050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03038e+03 1.22138e+04 3.90277e+01 5.99242e+01 -9.11400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45793e+04 -1.53665e+04 -1.25743e+05 3.14010e+04 -9.43417e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 1.04631e+02 2.04143e-04 DD step 33102999 load imb.: force 19.9% Step Time Lambda 33103000 662060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19177e+03 1.24951e+04 3.36368e+01 5.88216e+01 -9.11744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59257e+04 -1.55092e+04 -1.26830e+05 3.10548e+04 -9.57753e+04 Temperature Pressure (bar) Constr. rmsd 2.97054e+02 8.34970e+01 1.94621e-04 DD step 33103499 load imb.: force 18.8% Step Time Lambda 33103500 662070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90943e+03 1.22609e+04 2.50014e+01 5.01303e+01 -9.13087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46869e+04 -1.51825e+04 -1.25933e+05 3.14535e+04 -9.44792e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 -3.31203e+01 1.96612e-04 DD step 33103999 load imb.: force 23.8% Step Time Lambda 33104000 662080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01769e+03 1.22744e+04 3.64481e+01 6.51306e+01 -9.11229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47421e+04 -1.52523e+04 -1.25724e+05 3.12215e+04 -9.45021e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 4.94607e+01 1.92530e-04 DD step 33104499 load imb.: force 18.7% Step Time Lambda 33104500 662090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17779e+03 1.22472e+04 3.34322e+01 6.41098e+01 -9.17363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45422e+04 -1.51647e+04 -1.25921e+05 3.14105e+04 -9.45104e+04 Temperature Pressure (bar) Constr. rmsd 3.00456e+02 -4.52818e+01 1.90257e-04 DD step 33104999 load imb.: force 17.3% Step Time Lambda 33105000 662100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00648e+03 1.21487e+04 4.20132e+01 6.56317e+01 -9.10573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38746e+04 -1.50900e+04 -1.24759e+05 3.13403e+04 -9.34189e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 -1.70123e+01 1.95816e-04 DD step 33105499 load imb.: force 19.0% Step Time Lambda 33105500 662110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11042e+03 1.22167e+04 2.68151e+01 7.19226e+01 -9.10765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49477e+04 -1.52017e+04 -1.25800e+05 3.20928e+04 -9.37071e+04 Temperature Pressure (bar) Constr. rmsd 3.06984e+02 8.44039e+00 1.97866e-04 DD step 33105999 load imb.: force 17.1% Step Time Lambda 33106000 662120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08499e+03 1.24133e+04 2.87230e+01 5.30964e+01 -9.05137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51970e+04 -1.53151e+04 -1.25446e+05 3.14479e+04 -9.39979e+04 Temperature Pressure (bar) Constr. rmsd 3.00814e+02 2.34292e+01 2.06366e-04 DD step 33106499 load imb.: force 17.2% Step Time Lambda 33106500 662130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99405e+03 1.21953e+04 4.94199e+01 5.63234e+01 -9.13078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47098e+04 -1.52471e+04 -1.25970e+05 3.11688e+04 -9.48007e+04 Temperature Pressure (bar) Constr. rmsd 2.98145e+02 8.10935e+00 1.94651e-04 DD step 33106999 load imb.: force 18.9% Step Time Lambda 33107000 662140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09751e+03 1.22264e+04 3.38931e+01 7.53829e+01 -9.14174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51070e+04 -1.53442e+04 -1.26435e+05 3.11528e+04 -9.52827e+04 Temperature Pressure (bar) Constr. rmsd 2.97992e+02 -1.42389e+01 1.96609e-04 DD step 33107499 load imb.: force 18.8% Step Time Lambda 33107500 662150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04460e+03 1.24126e+04 3.14683e+01 6.78799e+01 -9.09804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51274e+04 -1.52516e+04 -1.25803e+05 3.15129e+04 -9.42900e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 7.02440e+00 2.05518e-04 DD step 33107999 load imb.: force 22.1% Step Time Lambda 33108000 662160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04832e+03 1.22278e+04 4.75966e+01 7.79566e+01 -9.14587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50006e+04 -1.52196e+04 -1.26277e+05 3.15626e+04 -9.47146e+04 Temperature Pressure (bar) Constr. rmsd 3.01911e+02 9.22435e+00 1.87086e-04 DD step 33108499 load imb.: force 19.3% Step Time Lambda 33108500 662170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09045e+03 1.22025e+04 4.04559e+01 7.16860e+01 -9.08320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49726e+04 -1.53869e+04 -1.25787e+05 3.14197e+04 -9.43668e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 1.02233e+02 1.88104e-04 DD step 33108999 load imb.: force 23.8% Step Time Lambda 33109000 662180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05877e+03 1.23106e+04 2.42204e+01 5.76317e+01 -9.16125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45254e+04 -1.53023e+04 -1.25989e+05 3.10625e+04 -9.49265e+04 Temperature Pressure (bar) Constr. rmsd 2.97128e+02 -6.50458e+01 2.05553e-04 DD step 33109499 load imb.: force 21.7% Step Time Lambda 33109500 662190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88388e+03 1.23337e+04 3.01936e+01 4.77610e+01 -9.10601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55317e+04 -1.53489e+04 -1.26645e+05 3.08862e+04 -9.57590e+04 Temperature Pressure (bar) Constr. rmsd 2.95441e+02 2.76164e+01 1.82205e-04 DD step 33109999 load imb.: force 20.6% Step Time Lambda 33110000 662200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04381e+03 1.22611e+04 4.46942e+01 5.16237e+01 -9.12357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53244e+04 -1.52069e+04 -1.26366e+05 3.13222e+04 -9.50435e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 3.62369e+01 1.89781e-04 DD step 33110499 load imb.: force 20.1% Step Time Lambda 33110500 662210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09264e+03 1.22397e+04 3.96988e+01 6.47026e+01 -9.12319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52577e+04 -1.52010e+04 -1.26254e+05 3.16863e+04 -9.45675e+04 Temperature Pressure (bar) Constr. rmsd 3.03095e+02 3.34957e+01 1.90182e-04 DD step 33110999 load imb.: force 18.6% Step Time Lambda 33111000 662220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07937e+03 1.21560e+04 3.65812e+01 7.96250e+01 -9.11181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48872e+04 -1.51608e+04 -1.25814e+05 3.11056e+04 -9.47088e+04 Temperature Pressure (bar) Constr. rmsd 2.97540e+02 -2.41321e+01 1.92998e-04 DD step 33111499 load imb.: force 17.4% Step Time Lambda 33111500 662230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01402e+03 1.25105e+04 4.15662e+01 6.43599e+01 -9.06521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54978e+04 -1.53675e+04 -1.25887e+05 3.19033e+04 -9.39837e+04 Temperature Pressure (bar) Constr. rmsd 3.05171e+02 -5.36161e+01 1.85658e-04 DD step 33111999 load imb.: force 19.2% Step Time Lambda 33112000 662240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10163e+03 1.22278e+04 3.84086e+01 5.57126e+01 -9.14059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46880e+04 -1.52207e+04 -1.25891e+05 3.13998e+04 -9.44912e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 7.23422e+00 1.95761e-04 DD step 33112499 load imb.: force 18.4% Step Time Lambda 33112500 662250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10915e+03 1.22892e+04 3.39242e+01 4.98615e+01 -9.10347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49632e+04 -1.54150e+04 -1.25931e+05 3.15224e+04 -9.44082e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 -1.24967e+00 2.02134e-04 DD step 33112999 load imb.: force 18.5% Step Time Lambda 33113000 662260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12752e+03 1.23230e+04 5.19594e+01 5.40605e+01 -9.15118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54292e+04 -1.53385e+04 -1.26723e+05 3.15096e+04 -9.52132e+04 Temperature Pressure (bar) Constr. rmsd 3.01405e+02 9.86583e+00 2.03387e-04 DD step 33113499 load imb.: force 23.2% Step Time Lambda 33113500 662270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19215e+03 1.24476e+04 3.38722e+01 5.98909e+01 -9.12946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59560e+04 -1.56486e+04 -1.27166e+05 3.14133e+04 -9.57523e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 5.03094e+00 2.02831e-04 DD step 33113999 load imb.: force 18.6% Step Time Lambda 33114000 662280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12756e+03 1.23564e+04 2.90087e+01 4.73699e+01 -9.17070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47923e+04 -1.52951e+04 -1.26234e+05 3.08007e+04 -9.54333e+04 Temperature Pressure (bar) Constr. rmsd 2.94623e+02 -1.31332e+01 2.04404e-04 DD step 33114499 load imb.: force 19.6% Step Time Lambda 33114500 662290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12724e+03 1.21791e+04 4.34634e+01 6.36614e+01 -9.16393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43472e+04 -1.51569e+04 -1.25730e+05 3.20024e+04 -9.37275e+04 Temperature Pressure (bar) Constr. rmsd 3.06119e+02 6.87564e+01 2.07500e-04 DD step 33114999 load imb.: force 18.5% Step Time Lambda 33115000 662300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11242e+03 1.23029e+04 5.29503e+01 8.11091e+01 -9.13825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51685e+04 -1.52686e+04 -1.26270e+05 3.15298e+04 -9.47404e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 3.60990e+01 1.98785e-04 DD step 33115499 load imb.: force 17.7% Step Time Lambda 33115500 662310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16855e+03 1.21466e+04 2.82445e+01 6.49675e+01 -9.14317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47043e+04 -1.53040e+04 -1.26032e+05 3.13184e+04 -9.47131e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 -4.55723e+01 1.85278e-04 DD step 33115999 load imb.: force 21.6% Step Time Lambda 33116000 662320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02033e+03 1.22717e+04 3.76586e+01 6.78795e+01 -9.15817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49147e+04 -1.53179e+04 -1.26417e+05 3.12921e+04 -9.51247e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 -1.00370e+01 2.03951e-04 DD step 33116499 load imb.: force 17.7% Step Time Lambda 33116500 662330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18643e+03 1.20784e+04 3.82927e+01 7.36808e+01 -9.16446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51052e+04 -1.53948e+04 -1.26768e+05 3.14766e+04 -9.52912e+04 Temperature Pressure (bar) Constr. rmsd 3.01089e+02 3.76630e+01 1.94129e-04 DD step 33116999 load imb.: force 18.7% Step Time Lambda 33117000 662340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06655e+03 1.21877e+04 2.75384e+01 8.11235e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47665e+04 -1.53220e+04 -1.25700e+05 3.09780e+04 -9.47223e+04 Temperature Pressure (bar) Constr. rmsd 2.96320e+02 5.03894e+00 1.95567e-04 DD step 33117499 load imb.: force 19.2% Step Time Lambda 33117500 662350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16871e+03 1.22476e+04 4.73993e+01 8.01611e+01 -9.14640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44968e+04 -1.54289e+04 -1.25846e+05 3.09592e+04 -9.48867e+04 Temperature Pressure (bar) Constr. rmsd 2.96139e+02 2.40353e+01 1.94399e-04 DD step 33117999 load imb.: force 18.3% Step Time Lambda 33118000 662360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79485e+03 1.21535e+04 5.65389e+01 5.66583e+01 -9.11912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50798e+04 -1.52110e+04 -1.26420e+05 3.12805e+04 -9.51400e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 -2.29003e+01 1.89690e-04 DD step 33118499 load imb.: force 19.7% Step Time Lambda 33118500 662370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14499e+03 1.22831e+04 3.34731e+01 8.27917e+01 -9.14032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53786e+04 -1.53025e+04 -1.26540e+05 3.10897e+04 -9.54503e+04 Temperature Pressure (bar) Constr. rmsd 2.97388e+02 -3.37036e+01 1.97673e-04 DD step 33118999 load imb.: force 21.5% Step Time Lambda 33119000 662380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18286e+03 1.21848e+04 4.32574e+01 5.40398e+01 -9.12844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50188e+04 -1.53405e+04 -1.26179e+05 3.13641e+04 -9.48147e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 -1.83380e+01 1.95628e-04 DD step 33119499 load imb.: force 19.8% Step Time Lambda 33119500 662390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14469e+03 1.24105e+04 2.75794e+01 5.94176e+01 -9.10970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53089e+04 -1.54274e+04 -1.26191e+05 3.13248e+04 -9.48664e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -1.90745e+01 2.06037e-04 DD step 33119999 load imb.: force 17.4% Step Time Lambda 33120000 662400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04922e+03 1.21932e+04 3.48351e+01 7.63265e+01 -9.12386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49296e+04 -1.53232e+04 -1.26138e+05 3.15707e+04 -9.45672e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 4.17594e+01 1.94407e-04 DD step 33120499 load imb.: force 18.7% Step Time Lambda 33120500 662410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14311e+03 1.22503e+04 3.05229e+01 6.15861e+01 -9.11737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43888e+04 -1.51606e+04 -1.25238e+05 3.16080e+04 -9.36296e+04 Temperature Pressure (bar) Constr. rmsd 3.02346e+02 3.39875e+01 2.05417e-04 DD step 33120999 load imb.: force 18.8% Step Time Lambda 33121000 662420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06819e+03 1.23156e+04 3.18517e+01 6.77464e+01 -9.05257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42986e+04 -1.52790e+04 -1.24620e+05 3.10865e+04 -9.35334e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 2.41326e+01 1.92352e-04 DD step 33121499 load imb.: force 21.5% Step Time Lambda 33121500 662430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36189e+03 1.21847e+04 3.52044e+01 6.42292e+01 -9.13953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39481e+04 -1.52922e+04 -1.24989e+05 3.12648e+04 -9.37247e+04 Temperature Pressure (bar) Constr. rmsd 2.99063e+02 -5.49235e+01 2.07096e-04 DD step 33121999 load imb.: force 20.7% Step Time Lambda 33122000 662440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09677e+03 1.22526e+04 3.50071e+01 7.29656e+01 -9.15593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52446e+04 -1.52546e+04 -1.26601e+05 3.15435e+04 -9.50576e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 -2.82521e+01 2.04016e-04 DD step 33122499 load imb.: force 18.9% Step Time Lambda 33122500 662450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13160e+03 1.23597e+04 3.30181e+01 6.72124e+01 -9.15339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47110e+04 -1.53253e+04 -1.25979e+05 3.11445e+04 -9.48341e+04 Temperature Pressure (bar) Constr. rmsd 2.97912e+02 -3.49714e+01 1.96062e-04 DD step 33122999 load imb.: force 16.7% Step Time Lambda 33123000 662460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83289e+03 1.21713e+04 5.14106e+01 6.86237e+01 -9.10020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44912e+04 -1.50471e+04 -1.25416e+05 3.11718e+04 -9.42442e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 -7.50123e+01 1.98441e-04 DD step 33123499 load imb.: force 19.1% Step Time Lambda 33123500 662470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97886e+03 1.22254e+04 4.04335e+01 7.18344e+01 -9.13082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49160e+04 -1.52624e+04 -1.26170e+05 3.11692e+04 -9.50010e+04 Temperature Pressure (bar) Constr. rmsd 2.98148e+02 1.02461e+02 1.84080e-04 DD step 33123999 load imb.: force 25.0% Step Time Lambda 33124000 662480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09489e+03 1.22264e+04 3.36342e+01 7.48800e+01 -9.14428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46404e+04 -1.52948e+04 -1.25948e+05 3.14702e+04 -9.44778e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 1.91290e+01 2.03105e-04 DD step 33124499 load imb.: force 21.2% Step Time Lambda 33124500 662490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03876e+03 1.21804e+04 5.06390e+01 6.63112e+01 -9.13031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46884e+04 -1.51825e+04 -1.25838e+05 3.15503e+04 -9.42875e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 -4.71721e+01 1.99295e-04 DD step 33124999 load imb.: force 22.8% Step Time Lambda 33125000 662500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22165e+03 1.23180e+04 4.02402e+01 6.99308e+01 -9.13688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47783e+04 -1.52471e+04 -1.25744e+05 3.11011e+04 -9.46433e+04 Temperature Pressure (bar) Constr. rmsd 2.97498e+02 -2.30825e+01 1.93890e-04 DD step 33125499 load imb.: force 18.4% Step Time Lambda 33125500 662510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21329e+03 1.21519e+04 2.69850e+01 6.98617e+01 -9.12904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47387e+04 -1.51928e+04 -1.25760e+05 3.15197e+04 -9.42401e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 -3.24338e+01 2.02939e-04 DD step 33125999 load imb.: force 19.6% Step Time Lambda 33126000 662520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92488e+03 1.20677e+04 3.41452e+01 5.84677e+01 -9.11396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41817e+04 -1.51504e+04 -1.25386e+05 3.12775e+04 -9.41090e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 -2.87541e+01 1.87402e-04 DD step 33126499 load imb.: force 19.4% Step Time Lambda 33126500 662530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97328e+03 1.22494e+04 3.31857e+01 5.92443e+01 -9.11012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46102e+04 -1.52522e+04 -1.25648e+05 3.12789e+04 -9.43695e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 -4.31343e+01 1.81319e-04 DD step 33126999 load imb.: force 21.2% Step Time Lambda 33127000 662540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16852e+03 1.23310e+04 2.12982e+01 4.24122e+01 -9.11986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50931e+04 -1.52845e+04 -1.26013e+05 3.12110e+04 -9.48019e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 -4.53636e+01 1.90419e-04 DD step 33127499 load imb.: force 17.9% Step Time Lambda 33127500 662550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14974e+03 1.21556e+04 5.04917e+01 4.43124e+01 -9.20914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42888e+04 -1.52668e+04 -1.26247e+05 3.15177e+04 -9.47291e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 -8.35484e+01 1.97071e-04 DD step 33127999 load imb.: force 22.9% Step Time Lambda 33128000 662560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08005e+03 1.25563e+04 3.18672e+01 1.12035e+02 -9.13389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49821e+04 -1.54990e+04 -1.26040e+05 3.10304e+04 -9.50094e+04 Temperature Pressure (bar) Constr. rmsd 2.96821e+02 -1.06926e+02 2.08907e-04 DD step 33128499 load imb.: force 17.7% Step Time Lambda 33128500 662570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18542e+03 1.25016e+04 2.42989e+01 7.57332e+01 -9.14381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47102e+04 -1.52998e+04 -1.25661e+05 3.10750e+04 -9.45860e+04 Temperature Pressure (bar) Constr. rmsd 2.97247e+02 5.14970e+01 1.97950e-04 DD step 33128999 load imb.: force 20.2% Step Time Lambda 33129000 662580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10239e+03 1.20499e+04 4.32317e+01 6.46584e+01 -9.11548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45905e+04 -1.52900e+04 -1.25775e+05 3.12301e+04 -9.45450e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 7.95364e+01 1.85524e-04 DD step 33129499 load imb.: force 16.5% Step Time Lambda 33129500 662590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12929e+03 1.22192e+04 2.46712e+01 5.91130e+01 -9.13355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47928e+04 -1.53462e+04 -1.26042e+05 3.15791e+04 -9.44630e+04 Temperature Pressure (bar) Constr. rmsd 3.02070e+02 -1.37239e+00 2.05783e-04 DD step 33129999 load imb.: force 22.2% Step Time Lambda 33130000 662600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02856e+03 1.21241e+04 3.27799e+01 9.04852e+01 -9.10822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50575e+04 -1.53547e+04 -1.26218e+05 3.12449e+04 -9.49735e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 3.50747e+01 1.90099e-04 DD step 33130499 load imb.: force 17.7% Step Time Lambda 33130500 662610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08769e+03 1.23420e+04 3.11976e+01 8.65173e+01 -9.10734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47511e+04 -1.51808e+04 -1.25458e+05 3.14731e+04 -9.39848e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 1.12109e+02 1.97526e-04 DD step 33130999 load imb.: force 19.1% Step Time Lambda 33131000 662620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92053e+03 1.19659e+04 3.83293e+01 6.72237e+01 -9.12816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46302e+04 -1.51609e+04 -1.26081e+05 3.22819e+04 -9.37989e+04 Temperature Pressure (bar) Constr. rmsd 3.08792e+02 6.13111e+01 2.04061e-04 DD step 33131499 load imb.: force 21.1% Step Time Lambda 33131500 662630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05998e+03 1.23119e+04 3.21243e+01 6.30164e+01 -9.14832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44971e+04 -1.52777e+04 -1.25791e+05 3.19552e+04 -9.38359e+04 Temperature Pressure (bar) Constr. rmsd 3.05667e+02 4.88590e+01 2.01535e-04 DD step 33131999 load imb.: force 20.1% Step Time Lambda 33132000 662640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98299e+03 1.24419e+04 2.33249e+01 4.91229e+01 -9.13471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45748e+04 -1.52626e+04 -1.25687e+05 3.10496e+04 -9.46376e+04 Temperature Pressure (bar) Constr. rmsd 2.97005e+02 -1.31152e+02 1.87093e-04 DD step 33132499 load imb.: force 18.2% Step Time Lambda 33132500 662650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12689e+03 1.23822e+04 3.54257e+01 5.41498e+01 -9.13828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48707e+04 -1.53350e+04 -1.25990e+05 3.17308e+04 -9.42590e+04 Temperature Pressure (bar) Constr. rmsd 3.03521e+02 -5.77684e+01 1.91452e-04 DD step 33132999 load imb.: force 21.1% Step Time Lambda 33133000 662660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99872e+03 1.21619e+04 4.63291e+01 6.70211e+01 -9.17042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49924e+04 -1.51252e+04 -1.26548e+05 3.18099e+04 -9.47380e+04 Temperature Pressure (bar) Constr. rmsd 3.04277e+02 1.15317e+01 1.92073e-04 DD step 33133499 load imb.: force 21.2% Step Time Lambda 33133500 662670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15170e+03 1.21827e+04 2.97012e+01 5.72711e+01 -9.09423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49074e+04 -1.52531e+04 -1.25681e+05 3.17837e+04 -9.38977e+04 Temperature Pressure (bar) Constr. rmsd 3.04027e+02 -3.71466e+01 1.93510e-04 DD step 33133999 load imb.: force 20.6% Step Time Lambda 33134000 662680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13146e+03 1.20904e+04 3.77584e+01 4.86335e+01 -9.14234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47183e+04 -1.52405e+04 -1.26074e+05 3.10021e+04 -9.50718e+04 Temperature Pressure (bar) Constr. rmsd 2.96550e+02 -8.95980e+01 1.82187e-04 DD step 33134499 load imb.: force 21.5% Step Time Lambda 33134500 662690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78331e+03 1.23419e+04 3.46622e+01 4.59186e+01 -9.14187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50302e+04 -1.51812e+04 -1.26424e+05 3.09784e+04 -9.54460e+04 Temperature Pressure (bar) Constr. rmsd 2.96324e+02 -1.46113e+01 1.97468e-04 DD step 33134999 load imb.: force 18.6% Step Time Lambda 33135000 662700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12661e+03 1.22072e+04 4.23953e+01 5.98729e+01 -9.16378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44783e+04 -1.52121e+04 -1.25892e+05 3.13086e+04 -9.45835e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 4.50249e+01 1.89727e-04 DD step 33135499 load imb.: force 22.4% Step Time Lambda 33135500 662710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02290e+03 1.22512e+04 3.34919e+01 4.39928e+01 -9.20364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48760e+04 -1.51567e+04 -1.26718e+05 3.14700e+04 -9.52476e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 -6.16563e+01 2.02245e-04 DD step 33135999 load imb.: force 18.9% Step Time Lambda 33136000 662720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25935e+03 1.21145e+04 2.91962e+01 6.00874e+01 -9.16407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45887e+04 -1.52665e+04 -1.26033e+05 3.10938e+04 -9.49389e+04 Temperature Pressure (bar) Constr. rmsd 2.97427e+02 8.20072e+01 1.96090e-04 DD step 33136499 load imb.: force 20.2% Step Time Lambda 33136500 662730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16187e+03 1.22463e+04 3.66980e+01 9.07007e+01 -9.13050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47510e+04 -1.53580e+04 -1.25878e+05 3.13082e+04 -9.45703e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 -6.77227e+01 2.07783e-04 DD step 33136999 load imb.: force 21.2% Step Time Lambda 33137000 662740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04491e+03 1.19793e+04 3.03299e+01 7.50744e+01 -9.18146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41451e+04 -1.51074e+04 -1.25938e+05 3.14731e+04 -9.44645e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 -1.37914e+02 1.96515e-04 DD step 33137499 load imb.: force 22.9% Step Time Lambda 33137500 662750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07926e+03 1.22932e+04 3.22549e+01 4.51319e+01 -9.11096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48454e+04 -1.53370e+04 -1.25842e+05 3.13552e+04 -9.44869e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 9.43542e+01 1.94673e-04 DD step 33137999 load imb.: force 17.8% Step Time Lambda 33138000 662760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18986e+03 1.21945e+04 4.04251e+01 7.32648e+01 -9.11481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46796e+04 -1.51579e+04 -1.25488e+05 3.14454e+04 -9.40422e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 7.17328e+00 2.07418e-04 DD step 33138499 load imb.: force 21.2% Step Time Lambda 33138500 662770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28168e+03 1.24650e+04 5.40750e+01 7.28172e+01 -9.18743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50367e+04 -1.55226e+04 -1.26560e+05 3.12440e+04 -9.53161e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 1.62924e+02 1.93955e-04 DD step 33138999 load imb.: force 21.5% Step Time Lambda 33139000 662780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14648e+03 1.21589e+04 4.17754e+01 7.23455e+01 -9.01192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53710e+04 -1.53494e+04 -1.25420e+05 3.14233e+04 -9.39967e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 5.77686e+00 1.85476e-04 DD step 33139499 load imb.: force 19.9% Step Time Lambda 33139500 662790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08045e+03 1.24187e+04 2.85781e+01 7.50778e+01 -9.14015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53525e+04 -1.53344e+04 -1.26486e+05 3.15396e+04 -9.49459e+04 Temperature Pressure (bar) Constr. rmsd 3.01692e+02 -2.75832e+01 1.93298e-04 DD step 33139999 load imb.: force 23.4% Step Time Lambda 33140000 662800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96290e+03 1.19639e+04 2.70314e+01 5.53452e+01 -9.18869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42688e+04 -1.51221e+04 -1.26269e+05 3.12108e+04 -9.50578e+04 Temperature Pressure (bar) Constr. rmsd 2.98547e+02 5.53800e+00 2.03921e-04 DD step 33140499 load imb.: force 18.5% Step Time Lambda 33140500 662810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89512e+03 1.24862e+04 2.48375e+01 4.09347e+01 -9.03942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50469e+04 -1.53840e+04 -1.25378e+05 3.14091e+04 -9.39689e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 8.81255e+01 2.00036e-04 DD step 33140999 load imb.: force 20.4% Step Time Lambda 33141000 662820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00985e+03 1.21791e+04 4.54778e+01 6.48313e+01 -9.09346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49628e+04 -1.53322e+04 -1.25930e+05 3.13634e+04 -9.45670e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 -5.93465e-02 1.94813e-04 DD step 33141499 load imb.: force 18.2% Step Time Lambda 33141500 662830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77443e+03 1.22314e+04 4.74687e+01 5.83723e+01 -9.09123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51628e+04 -1.52275e+04 -1.26191e+05 3.12602e+04 -9.49307e+04 Temperature Pressure (bar) Constr. rmsd 2.99019e+02 1.65208e+01 2.02913e-04 DD step 33141999 load imb.: force 19.8% Step Time Lambda 33142000 662840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37773e+03 1.19762e+04 2.88874e+01 5.81566e+01 -9.10854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47021e+04 -1.53062e+04 -1.25653e+05 3.16704e+04 -9.39824e+04 Temperature Pressure (bar) Constr. rmsd 3.02942e+02 6.81483e+00 1.90917e-04 DD step 33142499 load imb.: force 18.2% Step Time Lambda 33142500 662850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96391e+03 1.23682e+04 3.98543e+01 5.79801e+01 -9.14245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52090e+04 -1.52656e+04 -1.26469e+05 3.12013e+04 -9.52679e+04 Temperature Pressure (bar) Constr. rmsd 2.98456e+02 -5.42195e+01 1.89384e-04 DD step 33142999 load imb.: force 25.1% Step Time Lambda 33143000 662860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13307e+03 1.22122e+04 2.38083e+01 3.34389e+01 -9.12703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48694e+04 -1.52283e+04 -1.25966e+05 3.17448e+04 -9.42208e+04 Temperature Pressure (bar) Constr. rmsd 3.03654e+02 -9.96775e+01 2.02450e-04 DD step 33143499 load imb.: force 22.4% Step Time Lambda 33143500 662870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41066e+03 1.24090e+04 4.45095e+01 5.59512e+01 -9.11621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47788e+04 -1.54050e+04 -1.25426e+05 3.14427e+04 -9.39831e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 -3.88494e+01 2.01690e-04 DD step 33143999 load imb.: force 21.0% Step Time Lambda 33144000 662880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10294e+03 1.23753e+04 3.79658e+01 4.60460e+01 -9.11122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56171e+04 -1.53356e+04 -1.26503e+05 3.16263e+04 -9.48764e+04 Temperature Pressure (bar) Constr. rmsd 3.02521e+02 -2.52277e+01 1.99129e-04 DD step 33144499 load imb.: force 18.9% Step Time Lambda 33144500 662890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98869e+03 1.21167e+04 4.06808e+01 4.63944e+01 -9.06782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44168e+04 -1.52610e+04 -1.25164e+05 3.14264e+04 -9.37372e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 -8.69723e+00 1.95471e-04 DD step 33144999 load imb.: force 24.1% Step Time Lambda 33145000 662900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06697e+03 1.21843e+04 3.53876e+01 5.61552e+01 -9.14186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45666e+04 -1.53341e+04 -1.25976e+05 3.05968e+04 -9.53797e+04 Temperature Pressure (bar) Constr. rmsd 2.92673e+02 -3.90338e+01 1.97136e-04 DD step 33145499 load imb.: force 19.5% Step Time Lambda 33145500 662910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07816e+03 1.20660e+04 3.29978e+01 7.04206e+01 -9.14413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46010e+04 -1.51842e+04 -1.25979e+05 3.11629e+04 -9.48161e+04 Temperature Pressure (bar) Constr. rmsd 2.98088e+02 1.39382e+01 1.97575e-04 DD step 33145999 load imb.: force 19.8% Step Time Lambda 33146000 662920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12254e+03 1.22579e+04 3.67178e+01 7.13048e+01 -9.14605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51125e+04 -1.53500e+04 -1.26435e+05 3.12268e+04 -9.52078e+04 Temperature Pressure (bar) Constr. rmsd 2.98700e+02 -1.25551e+02 1.93759e-04 DD step 33146499 load imb.: force 20.5% Step Time Lambda 33146500 662930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05378e+03 1.22860e+04 3.67336e+01 7.25194e+01 -9.10160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47406e+04 -1.53385e+04 -1.25646e+05 3.15396e+04 -9.41064e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 -7.39915e+00 2.02518e-04 DD step 33146999 load imb.: force 21.8% Step Time Lambda 33147000 662940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09876e+03 1.21558e+04 4.39724e+01 5.82940e+01 -9.14130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53396e+04 -1.53313e+04 -1.26727e+05 3.15105e+04 -9.52166e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 9.00071e+01 2.03653e-04 DD step 33147499 load imb.: force 20.2% Step Time Lambda 33147500 662950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08355e+03 1.21873e+04 4.16474e+01 5.98287e+01 -9.09794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48719e+04 -1.52436e+04 -1.25723e+05 3.13744e+04 -9.43481e+04 Temperature Pressure (bar) Constr. rmsd 3.00112e+02 2.47479e+01 2.03345e-04 DD step 33147999 load imb.: force 21.7% Step Time Lambda 33148000 662960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98558e+03 1.21849e+04 3.87424e+01 6.44044e+01 -9.13114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48822e+04 -1.52355e+04 -1.26156e+05 3.15005e+04 -9.46551e+04 Temperature Pressure (bar) Constr. rmsd 3.01318e+02 5.83677e+01 2.06414e-04 DD step 33148499 load imb.: force 17.7% Step Time Lambda 33148500 662970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06928e+03 1.21976e+04 2.80528e+01 5.31342e+01 -9.11188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48187e+04 -1.51953e+04 -1.25785e+05 3.11669e+04 -9.46178e+04 Temperature Pressure (bar) Constr. rmsd 2.98126e+02 -1.77010e+00 1.95997e-04 DD step 33148999 load imb.: force 22.9% Step Time Lambda 33149000 662980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09798e+03 1.22997e+04 4.27457e+01 6.67653e+01 -9.15174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54958e+04 -1.54697e+04 -1.26976e+05 3.13455e+04 -9.56302e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 -4.76083e+01 1.99996e-04 DD step 33149499 load imb.: force 23.1% Step Time Lambda 33149500 662990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32940e+03 1.22746e+04 3.60375e+01 4.43152e+01 -9.14900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50555e+04 -1.53560e+04 -1.26217e+05 3.16419e+04 -9.45751e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 -4.14479e+01 1.95166e-04 DD step 33149999 load imb.: force 21.4% Step Time Lambda 33150000 663000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20372e+03 1.23589e+04 3.93852e+01 6.73207e+01 -9.13621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53426e+04 -1.53837e+04 -1.26419e+05 3.11702e+04 -9.52489e+04 Temperature Pressure (bar) Constr. rmsd 2.98158e+02 -3.43798e-01 1.98365e-04 DD step 33150499 load imb.: force 25.2% Step Time Lambda 33150500 663010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16844e+03 1.20361e+04 4.52049e+01 6.46116e+01 -9.10773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50831e+04 -1.52187e+04 -1.26065e+05 3.16710e+04 -9.43938e+04 Temperature Pressure (bar) Constr. rmsd 3.02948e+02 1.20223e+01 1.97818e-04 DD step 33150999 load imb.: force 23.1% Step Time Lambda 33151000 663020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00145e+03 1.20608e+04 3.37189e+01 5.20243e+01 -9.14372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46081e+04 -1.52013e+04 -1.26099e+05 3.12266e+04 -9.48720e+04 Temperature Pressure (bar) Constr. rmsd 2.98697e+02 -2.25727e+01 2.03765e-04 DD step 33151499 load imb.: force 18.0% Step Time Lambda 33151500 663030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14444e+03 1.22647e+04 3.81099e+01 4.96339e+01 -9.12238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54245e+04 -1.53190e+04 -1.26470e+05 3.15946e+04 -9.48758e+04 Temperature Pressure (bar) Constr. rmsd 3.02217e+02 6.77028e+00 1.94410e-04 DD step 33151999 load imb.: force 19.9% Step Time Lambda 33152000 663040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10954e+03 1.23933e+04 3.20237e+01 4.44847e+01 -9.17224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47167e+04 -1.52925e+04 -1.26152e+05 3.19438e+04 -9.42084e+04 Temperature Pressure (bar) Constr. rmsd 3.05558e+02 -9.34416e+01 2.02172e-04 DD step 33152499 load imb.: force 18.5% Step Time Lambda 33152500 663050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18548e+03 1.23037e+04 3.38137e+01 7.06135e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51936e+04 -1.53309e+04 -1.26088e+05 3.18020e+04 -9.42865e+04 Temperature Pressure (bar) Constr. rmsd 3.04201e+02 4.14901e+00 1.92858e-04 DD step 33152999 load imb.: force 19.8% Step Time Lambda 33153000 663060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93206e+03 1.21581e+04 4.82469e+01 7.48991e+01 -9.14594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45001e+04 -1.51188e+04 -1.25865e+05 3.14099e+04 -9.44551e+04 Temperature Pressure (bar) Constr. rmsd 3.00451e+02 -8.70878e+01 1.92969e-04 DD step 33153499 load imb.: force 17.6% Step Time Lambda 33153500 663070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01773e+03 1.22146e+04 3.28798e+01 9.66778e+01 -9.12720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47706e+04 -1.52891e+04 -1.25970e+05 3.16023e+04 -9.43675e+04 Temperature Pressure (bar) Constr. rmsd 3.02292e+02 3.81879e-01 2.06347e-04 DD step 33153999 load imb.: force 20.3% Step Time Lambda 33154000 663080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05921e+03 1.21828e+04 4.84176e+01 6.24425e+01 -9.09634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43989e+04 -1.52536e+04 -1.25263e+05 3.12062e+04 -9.40569e+04 Temperature Pressure (bar) Constr. rmsd 2.98502e+02 2.45846e+01 1.89943e-04 DD step 33154499 load imb.: force 23.4% Step Time Lambda 33154500 663090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96049e+03 1.20905e+04 3.04312e+01 7.03990e+01 -9.14023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40904e+04 -1.51290e+04 -1.25470e+05 3.15247e+04 -9.39452e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 -8.09211e+01 1.90571e-04 DD step 33154999 load imb.: force 18.9% Step Time Lambda 33155000 663100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98280e+03 1.23947e+04 3.32153e+01 5.34413e+01 -9.20445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51269e+04 -1.53529e+04 -1.27060e+05 3.09022e+04 -9.61580e+04 Temperature Pressure (bar) Constr. rmsd 2.95595e+02 1.45386e+01 1.99476e-04 DD step 33155499 load imb.: force 21.9% Step Time Lambda 33155500 663110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26754e+03 1.21511e+04 4.00458e+01 8.52312e+01 -9.14177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50505e+04 -1.53154e+04 -1.26240e+05 3.03333e+04 -9.59064e+04 Temperature Pressure (bar) Constr. rmsd 2.90153e+02 1.90729e+01 1.91282e-04 DD step 33155999 load imb.: force 17.7% Step Time Lambda 33156000 663120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13148e+03 1.19883e+04 3.15360e+01 4.57275e+01 -9.14538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45276e+04 -1.51041e+04 -1.25888e+05 3.11652e+04 -9.47233e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 -4.14340e+00 1.86668e-04 DD step 33156499 load imb.: force 19.2% Step Time Lambda 33156500 663130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07678e+03 1.20405e+04 3.60767e+01 6.81062e+01 -9.15970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49322e+04 -1.51943e+04 -1.26502e+05 3.16800e+04 -9.48221e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 3.19289e+01 1.96565e-04 DD step 33156999 load imb.: force 17.4% Step Time Lambda 33157000 663140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02734e+03 1.22085e+04 4.17808e+01 6.35161e+01 -9.14918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42761e+04 -1.52834e+04 -1.25710e+05 3.12653e+04 -9.44449e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 -3.23405e+01 2.04713e-04 DD step 33157499 load imb.: force 21.7% Step Time Lambda 33157500 663150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00736e+03 1.23168e+04 1.69699e+01 5.96439e+01 -9.11618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52653e+04 -1.54013e+04 -1.26428e+05 3.10066e+04 -9.54211e+04 Temperature Pressure (bar) Constr. rmsd 2.96593e+02 -1.55648e+01 1.96847e-04 DD step 33157999 load imb.: force 18.8% Step Time Lambda 33158000 663160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04557e+03 1.21506e+04 2.29612e+01 6.49972e+01 -9.13513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52574e+04 -1.52846e+04 -1.26609e+05 3.09501e+04 -9.56590e+04 Temperature Pressure (bar) Constr. rmsd 2.96053e+02 -2.17447e+01 2.00069e-04 DD step 33158499 load imb.: force 19.9% Step Time Lambda 33158500 663170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91167e+03 1.21682e+04 1.91297e+01 7.02398e+01 -9.15390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46888e+04 -1.51536e+04 -1.26212e+05 3.15601e+04 -9.46521e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 2.60058e+01 2.02546e-04 DD step 33158999 load imb.: force 18.8% Step Time Lambda 33159000 663180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16327e+03 1.23319e+04 2.49721e+01 5.21894e+01 -9.15922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46748e+04 -1.52804e+04 -1.25975e+05 3.22226e+04 -9.37525e+04 Temperature Pressure (bar) Constr. rmsd 3.08225e+02 -3.55358e+01 2.06982e-04 DD step 33159499 load imb.: force 18.3% Step Time Lambda 33159500 663190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87028e+03 1.22029e+04 2.76833e+01 4.40097e+01 -9.13392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50264e+04 -1.52528e+04 -1.26473e+05 3.14488e+04 -9.50246e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 -5.48061e+01 2.06160e-04 DD step 33159999 load imb.: force 22.6% Step Time Lambda 33160000 663200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10985e+03 1.22424e+04 3.71549e+01 4.84229e+01 -9.13191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48058e+04 -1.53591e+04 -1.26046e+05 3.14398e+04 -9.46064e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 -3.36549e+01 2.05720e-04 DD step 33160499 load imb.: force 17.8% Step Time Lambda 33160500 663210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19602e+03 1.21142e+04 2.39639e+01 6.86528e+01 -9.13938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45681e+04 -1.53021e+04 -1.25861e+05 3.14348e+04 -9.44263e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 2.71641e+01 1.98162e-04 DD step 33160999 load imb.: force 20.8% Step Time Lambda 33161000 663220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09961e+03 1.20597e+04 3.61268e+01 6.31835e+01 -9.16319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46594e+04 -1.51244e+04 -1.26157e+05 3.10164e+04 -9.51407e+04 Temperature Pressure (bar) Constr. rmsd 2.96686e+02 2.25685e+00 1.92405e-04 DD step 33161499 load imb.: force 23.2% Step Time Lambda 33161500 663230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04986e+03 1.20236e+04 2.83742e+01 8.80231e+01 -9.16254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43247e+04 -1.50281e+04 -1.25788e+05 3.13616e+04 -9.44268e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 -7.30345e+00 1.88884e-04 DD step 33161999 load imb.: force 20.2% Step Time Lambda 33162000 663240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12688e+03 1.21140e+04 3.04530e+01 5.33066e+01 -9.12292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44726e+04 -1.52434e+04 -1.25621e+05 3.14625e+04 -9.41581e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 1.96733e+01 2.00874e-04 DD step 33162499 load imb.: force 21.1% Step Time Lambda 33162500 663250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14208e+03 1.24170e+04 3.68255e+01 4.99793e+01 -9.12519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53786e+04 -1.53701e+04 -1.26355e+05 3.13116e+04 -9.50431e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 -1.15225e+01 1.98829e-04 DD step 33162999 load imb.: force 19.2% Step Time Lambda 33163000 663260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99255e+03 1.20279e+04 3.56814e+01 6.74949e+01 -9.14532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47855e+04 -1.52069e+04 -1.26322e+05 3.08712e+04 -9.54508e+04 Temperature Pressure (bar) Constr. rmsd 2.95298e+02 -1.79092e+01 1.81856e-04 DD step 33163499 load imb.: force 18.0% Step Time Lambda 33163500 663270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10898e+03 1.22633e+04 3.19918e+01 7.32455e+01 -9.12813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44110e+04 -1.53518e+04 -1.25567e+05 3.08630e+04 -9.47035e+04 Temperature Pressure (bar) Constr. rmsd 2.95220e+02 -6.53902e+01 1.89236e-04 DD step 33163999 load imb.: force 25.0% Step Time Lambda 33164000 663280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08948e+03 1.22543e+04 3.30461e+01 6.67539e+01 -9.11411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54110e+04 -1.53452e+04 -1.26454e+05 3.13443e+04 -9.51094e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 4.80654e+01 1.92041e-04 DD step 33164499 load imb.: force 19.6% Step Time Lambda 33164500 663290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11069e+03 1.21666e+04 4.78236e+01 5.97527e+01 -9.14600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48984e+04 -1.52902e+04 -1.26264e+05 3.10848e+04 -9.51790e+04 Temperature Pressure (bar) Constr. rmsd 2.97341e+02 -1.09201e+01 1.97336e-04 DD step 33164999 load imb.: force 22.6% Step Time Lambda 33165000 663300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08563e+03 1.21229e+04 3.17474e+01 7.54984e+01 -9.13986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52188e+04 -1.53893e+04 -1.26691e+05 3.14165e+04 -9.52743e+04 Temperature Pressure (bar) Constr. rmsd 3.00514e+02 5.51010e+01 1.80786e-04 DD step 33165499 load imb.: force 18.7% Step Time Lambda 33165500 663310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91650e+03 1.24580e+04 3.01826e+01 4.23398e+01 -9.10888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51235e+04 -1.53573e+04 -1.26123e+05 3.16193e+04 -9.45033e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 3.64185e+00 2.12724e-04 DD step 33165999 load imb.: force 24.3% Step Time Lambda 33166000 663320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04806e+03 1.20884e+04 3.40258e+01 6.90781e+01 -9.14285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45209e+04 -1.52275e+04 -1.25937e+05 3.17752e+04 -9.41620e+04 Temperature Pressure (bar) Constr. rmsd 3.03946e+02 -1.09587e+00 1.84983e-04 DD step 33166499 load imb.: force 17.8% Step Time Lambda 33166500 663330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08378e+03 1.21401e+04 3.38952e+01 5.36351e+01 -9.06611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49979e+04 -1.51984e+04 -1.25546e+05 3.10474e+04 -9.44986e+04 Temperature Pressure (bar) Constr. rmsd 2.96983e+02 8.47996e+01 2.00506e-04 DD step 33166999 load imb.: force 19.6% Step Time Lambda 33167000 663340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19405e+03 1.21353e+04 2.90650e+01 6.35707e+01 -9.13295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49505e+04 -1.53046e+04 -1.26163e+05 3.16557e+04 -9.45069e+04 Temperature Pressure (bar) Constr. rmsd 3.02802e+02 5.16754e+01 1.97347e-04 DD step 33167499 load imb.: force 21.5% Step Time Lambda 33167500 663350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10996e+03 1.20328e+04 3.22653e+01 6.83779e+01 -9.15076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44411e+04 -1.52099e+04 -1.25915e+05 3.11508e+04 -9.47644e+04 Temperature Pressure (bar) Constr. rmsd 2.97973e+02 -9.54623e+01 1.87902e-04 DD step 33167999 load imb.: force 18.7% Step Time Lambda 33168000 663360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21340e+03 1.21488e+04 3.71442e+01 6.13509e+01 -9.20551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39666e+04 -1.54114e+04 -1.25972e+05 3.11188e+04 -9.48536e+04 Temperature Pressure (bar) Constr. rmsd 2.97666e+02 -1.80983e+01 1.99159e-04 DD step 33168499 load imb.: force 20.2% Step Time Lambda 33168500 663370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22021e+03 1.22079e+04 4.76214e+01 7.48676e+01 -9.12400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45854e+04 -1.52842e+04 -1.25559e+05 3.17203e+04 -9.38388e+04 Temperature Pressure (bar) Constr. rmsd 3.03420e+02 -7.07938e+01 1.96688e-04 DD step 33168999 load imb.: force 20.5% Step Time Lambda 33169000 663380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10059e+03 1.19346e+04 3.35431e+01 5.85411e+01 -9.12117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41805e+04 -1.51111e+04 -1.25376e+05 3.14182e+04 -9.39578e+04 Temperature Pressure (bar) Constr. rmsd 3.00530e+02 2.72898e+01 1.94789e-04 DD step 33169499 load imb.: force 19.8% Step Time Lambda 33169500 663390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09048e+03 1.23470e+04 2.65999e+01 5.48600e+01 -9.12871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54195e+04 -1.53854e+04 -1.26573e+05 3.11801e+04 -9.53929e+04 Temperature Pressure (bar) Constr. rmsd 2.98253e+02 8.00406e+00 1.99721e-04 DD step 33169999 load imb.: force 22.0% Step Time Lambda 33170000 663400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01169e+03 1.22580e+04 2.91859e+01 7.00519e+01 -9.15567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54038e+04 -1.52576e+04 -1.26849e+05 3.11667e+04 -9.56825e+04 Temperature Pressure (bar) Constr. rmsd 2.98124e+02 -1.05210e+02 2.06830e-04 DD step 33170499 load imb.: force 18.9% Step Time Lambda 33170500 663410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25282e+03 1.22705e+04 3.11592e+01 5.64613e+01 -9.16050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47579e+04 -1.53903e+04 -1.26142e+05 3.11464e+04 -9.49959e+04 Temperature Pressure (bar) Constr. rmsd 2.97931e+02 -2.17935e+01 1.93011e-04 DD step 33170999 load imb.: force 22.8% Step Time Lambda 33171000 663420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35542e+03 1.21883e+04 3.10239e+01 5.28362e+01 -9.16481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51685e+04 -1.53348e+04 -1.26524e+05 3.13235e+04 -9.52004e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 8.51594e+01 2.14052e-04 DD step 33171499 load imb.: force 16.4% Step Time Lambda 33171500 663430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95275e+03 1.25428e+04 3.17848e+01 4.97046e+01 -9.10030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57031e+04 -1.54310e+04 -1.26560e+05 3.10589e+04 -9.55011e+04 Temperature Pressure (bar) Constr. rmsd 2.97094e+02 2.71305e+00 2.04161e-04 DD step 33171999 load imb.: force 18.2% Step Time Lambda 33172000 663440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04956e+03 1.19958e+04 4.36566e+01 6.86304e+01 -9.15479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42318e+04 -1.51731e+04 -1.25795e+05 3.13254e+04 -9.44698e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 -2.73864e+01 1.89140e-04 DD step 33172499 load imb.: force 19.5% Step Time Lambda 33172500 663450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25414e+03 1.21593e+04 5.27820e+01 7.29737e+01 -9.19940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47015e+04 -1.53170e+04 -1.26473e+05 3.17212e+04 -9.47522e+04 Temperature Pressure (bar) Constr. rmsd 3.03428e+02 -8.96019e+01 1.91858e-04 DD step 33172999 load imb.: force 16.7% Step Time Lambda 33173000 663460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88434e+03 1.23001e+04 3.34290e+01 6.02412e+01 -9.07304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51734e+04 -1.52655e+04 -1.25891e+05 3.14172e+04 -9.44742e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 -8.07107e+00 1.96513e-04 DD step 33173499 load imb.: force 20.6% Step Time Lambda 33173500 663470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25424e+03 1.20420e+04 4.97996e+01 6.19471e+01 -9.19554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43997e+04 -1.52734e+04 -1.26221e+05 3.13772e+04 -9.48433e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 -1.17998e+02 1.97031e-04 DD step 33173999 load imb.: force 15.9% Step Time Lambda 33174000 663480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99748e+03 1.23121e+04 2.43829e+01 5.08882e+01 -9.12042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49693e+04 -1.54456e+04 -1.26234e+05 3.11744e+04 -9.50598e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 -6.84388e+01 1.90839e-04 DD step 33174499 load imb.: force 21.4% Step Time Lambda 33174500 663490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09893e+03 1.22621e+04 2.50369e+01 5.25121e+01 -9.15228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52471e+04 -1.53546e+04 -1.26686e+05 3.18314e+04 -9.48545e+04 Temperature Pressure (bar) Constr. rmsd 3.04483e+02 4.43309e+01 1.97383e-04 DD step 33174999 load imb.: force 19.7% Step Time Lambda 33175000 663500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13486e+03 1.23296e+04 2.43243e+01 6.11773e+01 -9.12938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53484e+04 -1.52990e+04 -1.26391e+05 3.19412e+04 -9.44500e+04 Temperature Pressure (bar) Constr. rmsd 3.05533e+02 9.14183e+01 1.96608e-04 DD step 33175499 load imb.: force 23.3% Step Time Lambda 33175500 663510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11275e+03 1.20559e+04 2.24782e+01 8.88153e+01 -9.14834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45856e+04 -1.53222e+04 -1.26111e+05 3.16479e+04 -9.44634e+04 Temperature Pressure (bar) Constr. rmsd 3.02728e+02 4.12181e+01 1.94826e-04 DD step 33175999 load imb.: force 23.7% Step Time Lambda 33176000 663520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15870e+03 1.22631e+04 4.22698e+01 6.24209e+01 -9.13313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45923e+04 -1.52172e+04 -1.25614e+05 3.11046e+04 -9.45098e+04 Temperature Pressure (bar) Constr. rmsd 2.97530e+02 5.43672e+01 1.93611e-04 DD step 33176499 load imb.: force 16.5% Step Time Lambda 33176500 663530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07099e+03 1.21068e+04 2.86332e+01 4.78033e+01 -9.16820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44798e+04 -1.53507e+04 -1.26258e+05 3.17217e+04 -9.45366e+04 Temperature Pressure (bar) Constr. rmsd 3.03433e+02 3.35918e+01 2.11027e-04 DD step 33176999 load imb.: force 21.7% Step Time Lambda 33177000 663540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19123e+03 1.24492e+04 4.14104e+01 5.82321e+01 -9.11301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.61535e+04 -1.53259e+04 -1.26869e+05 3.09464e+04 -9.59231e+04 Temperature Pressure (bar) Constr. rmsd 2.96017e+02 9.53883e+01 1.85288e-04 DD step 33177499 load imb.: force 19.4% Step Time Lambda 33177500 663550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34109e+03 1.24079e+04 3.40399e+01 4.90140e+01 -9.13010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54066e+04 -1.54799e+04 -1.26355e+05 3.14146e+04 -9.49408e+04 Temperature Pressure (bar) Constr. rmsd 3.00496e+02 -4.17970e+01 2.01071e-04 DD step 33177999 load imb.: force 20.1% Step Time Lambda 33178000 663560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26260e+03 1.22997e+04 3.12938e+01 8.28918e+01 -9.13709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46129e+04 -1.52307e+04 -1.25538e+05 3.11804e+04 -9.43576e+04 Temperature Pressure (bar) Constr. rmsd 2.98256e+02 -1.52080e+01 1.98543e-04 DD step 33178499 load imb.: force 18.3% Step Time Lambda 33178500 663570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06676e+03 1.22609e+04 3.08545e+01 6.33178e+01 -9.12501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52271e+04 -1.52698e+04 -1.26325e+05 3.15075e+04 -9.48177e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 -2.19537e+01 2.06036e-04 DD step 33178999 load imb.: force 20.9% Step Time Lambda 33179000 663580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19133e+03 1.21884e+04 2.65794e+01 6.09186e+01 -9.06867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53970e+04 -1.53084e+04 -1.25925e+05 3.14637e+04 -9.44613e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 6.55423e+01 2.00868e-04 DD step 33179499 load imb.: force 20.1% Step Time Lambda 33179500 663590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15838e+03 1.21478e+04 2.71333e+01 5.87542e+01 -9.14394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48849e+04 -1.51764e+04 -1.26109e+05 3.11553e+04 -9.49534e+04 Temperature Pressure (bar) Constr. rmsd 2.98016e+02 2.30171e+01 1.98752e-04 DD step 33179999 load imb.: force 20.5% Step Time Lambda 33180000 663600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08404e+03 1.25638e+04 2.15244e+01 8.07119e+01 -9.14871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55828e+04 -1.52222e+04 -1.26542e+05 3.09992e+04 -9.55427e+04 Temperature Pressure (bar) Constr. rmsd 2.96522e+02 2.84037e+01 1.87442e-04 DD step 33180499 load imb.: force 17.1% Step Time Lambda 33180500 663610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18482e+03 1.23260e+04 5.10564e+01 5.78716e+01 -9.11709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47030e+04 -1.53181e+04 -1.25572e+05 3.12998e+04 -9.42725e+04 Temperature Pressure (bar) Constr. rmsd 2.99397e+02 2.46460e+01 1.98007e-04 DD step 33180999 load imb.: force 20.4% Step Time Lambda 33181000 663620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23087e+03 1.23577e+04 4.12290e+01 7.33531e+01 -9.10077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50522e+04 -1.52789e+04 -1.25636e+05 3.13605e+04 -9.42751e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 2.90794e+01 2.02971e-04 DD step 33181499 load imb.: force 21.0% Step Time Lambda 33181500 663630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99763e+03 1.22118e+04 3.48146e+01 7.20848e+01 -9.11025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40556e+04 -1.50607e+04 -1.24902e+05 3.18308e+04 -9.30716e+04 Temperature Pressure (bar) Constr. rmsd 3.04477e+02 3.82701e+00 2.01506e-04 DD step 33181999 load imb.: force 22.5% Step Time Lambda 33182000 663640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03538e+03 1.22477e+04 5.73203e+01 4.70279e+01 -9.10733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45784e+04 -1.52444e+04 -1.25509e+05 3.13247e+04 -9.41840e+04 Temperature Pressure (bar) Constr. rmsd 2.99636e+02 5.22332e+01 2.06563e-04 DD step 33182499 load imb.: force 20.6% Step Time Lambda 33182500 663650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04653e+03 1.20176e+04 3.25069e+01 4.38820e+01 -9.17367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34079e+04 -1.50908e+04 -1.25095e+05 3.15033e+04 -9.35916e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 -6.55215e+01 2.04246e-04 DD step 33182999 load imb.: force 15.8% Step Time Lambda 33183000 663660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02198e+03 1.22497e+04 6.41302e+01 4.89280e+01 -9.14749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51631e+04 -1.52671e+04 -1.26520e+05 3.13442e+04 -9.51762e+04 Temperature Pressure (bar) Constr. rmsd 2.99822e+02 -4.00062e+01 2.02388e-04 DD step 33183499 load imb.: force 21.3% Step Time Lambda 33183500 663670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16607e+03 1.24008e+04 3.69799e+01 7.40115e+01 -9.11510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48089e+04 -1.52485e+04 -1.25530e+05 3.12662e+04 -9.42643e+04 Temperature Pressure (bar) Constr. rmsd 2.99076e+02 -3.08019e+01 1.93772e-04 DD step 33183999 load imb.: force 19.7% Step Time Lambda 33184000 663680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90222e+03 1.24066e+04 2.90418e+01 6.00746e+01 -9.18446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41793e+04 -1.50850e+04 -1.25711e+05 3.13584e+04 -9.43525e+04 Temperature Pressure (bar) Constr. rmsd 2.99958e+02 -1.01888e+02 1.91542e-04 DD step 33184499 load imb.: force 19.6% Step Time Lambda 33184500 663690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21135e+03 1.22126e+04 2.48779e+01 7.26500e+01 -9.06433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47581e+04 -1.53623e+04 -1.25242e+05 3.13711e+04 -9.38712e+04 Temperature Pressure (bar) Constr. rmsd 3.00079e+02 1.05271e+01 1.99132e-04 DD step 33184999 load imb.: force 22.6% Step Time Lambda 33185000 663700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00557e+03 1.22552e+04 4.06332e+01 4.85100e+01 -9.16235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44580e+04 -1.51986e+04 -1.25930e+05 3.09495e+04 -9.49807e+04 Temperature Pressure (bar) Constr. rmsd 2.96047e+02 -4.48068e+01 1.90485e-04 DD step 33185499 load imb.: force 24.4% Step Time Lambda 33185500 663710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10927e+03 1.22543e+04 3.80362e+01 4.35442e+01 -9.14398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47854e+04 -1.52810e+04 -1.26061e+05 3.14735e+04 -9.45875e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 4.49048e+01 1.82553e-04 DD step 33185999 load imb.: force 21.8% Step Time Lambda 33186000 663720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13207e+03 1.23341e+04 4.21720e+01 6.46827e+01 -9.14993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48114e+04 -1.53324e+04 -1.26070e+05 3.16479e+04 -9.44221e+04 Temperature Pressure (bar) Constr. rmsd 3.02728e+02 3.29988e+01 2.02631e-04 DD step 33186499 load imb.: force 19.3% Step Time Lambda 33186500 663730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09025e+03 1.21692e+04 2.00336e+01 6.57201e+01 -9.08788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50165e+04 -1.53248e+04 -1.25875e+05 3.17988e+04 -9.40761e+04 Temperature Pressure (bar) Constr. rmsd 3.04171e+02 6.77972e+01 1.91635e-04 DD step 33186999 load imb.: force 20.4% Step Time Lambda 33187000 663740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99665e+03 1.21577e+04 2.94900e+01 5.87135e+01 -9.14170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46474e+04 -1.51382e+04 -1.25960e+05 3.10467e+04 -9.49134e+04 Temperature Pressure (bar) Constr. rmsd 2.96976e+02 -4.05455e+00 1.93713e-04 DD step 33187499 load imb.: force 18.1% Step Time Lambda 33187500 663750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10178e+03 1.24433e+04 4.24582e+01 6.89414e+01 -9.07284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55552e+04 -1.53676e+04 -1.25995e+05 3.11847e+04 -9.48100e+04 Temperature Pressure (bar) Constr. rmsd 2.98296e+02 -3.68049e+01 1.88061e-04 DD step 33187999 load imb.: force 17.9% Step Time Lambda 33188000 663760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20703e+03 1.22777e+04 2.93008e+01 7.93257e+01 -9.15101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49692e+04 -1.51922e+04 -1.26078e+05 3.12375e+04 -9.48406e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 7.05674e+01 1.84477e-04 DD step 33188499 load imb.: force 17.6% Step Time Lambda 33188500 663770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97193e+03 1.19911e+04 4.59238e+01 5.74067e+01 -9.17627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42909e+04 -1.51962e+04 -1.26183e+05 3.17267e+04 -9.44567e+04 Temperature Pressure (bar) Constr. rmsd 3.03482e+02 3.93998e+01 1.93213e-04 DD step 33188999 load imb.: force 18.8% Step Time Lambda 33189000 663780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88845e+03 1.22505e+04 5.34572e+01 5.88768e+01 -9.14775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47634e+04 -1.52152e+04 -1.26205e+05 3.18191e+04 -9.43857e+04 Temperature Pressure (bar) Constr. rmsd 3.04365e+02 1.24669e+01 2.12825e-04 DD step 33189499 load imb.: force 25.0% Step Time Lambda 33189500 663790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01832e+03 1.21445e+04 3.63827e+01 5.84382e+01 -9.10509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50077e+04 -1.52629e+04 -1.26064e+05 3.16412e+04 -9.44228e+04 Temperature Pressure (bar) Constr. rmsd 3.02663e+02 9.48034e+00 2.02930e-04 DD step 33189999 load imb.: force 20.9% Step Time Lambda 33190000 663800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09312e+03 1.22671e+04 3.19505e+01 5.62623e+01 -9.12466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55434e+04 -1.53684e+04 -1.26710e+05 3.13264e+04 -9.53836e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 3.26425e+01 2.03458e-04 DD step 33190499 load imb.: force 19.0% Step Time Lambda 33190500 663810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08230e+03 1.23160e+04 4.38821e+01 6.35776e+01 -9.18176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47769e+04 -1.53367e+04 -1.26426e+05 3.13803e+04 -9.50453e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 -9.10452e+01 2.06368e-04 DD step 33190999 load imb.: force 19.4% Step Time Lambda 33191000 663820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90795e+03 1.23015e+04 3.42541e+01 8.25771e+01 -9.10966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51433e+04 -1.52174e+04 -1.26131e+05 3.10701e+04 -9.50610e+04 Temperature Pressure (bar) Constr. rmsd 2.97201e+02 4.67959e+01 1.87185e-04 DD step 33191499 load imb.: force 21.5% Step Time Lambda 33191500 663830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16722e+03 1.22280e+04 3.35515e+01 4.60769e+01 -9.10467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47305e+04 -1.53568e+04 -1.25659e+05 3.08466e+04 -9.48126e+04 Temperature Pressure (bar) Constr. rmsd 2.95063e+02 -3.26000e+01 1.89415e-04 DD step 33191999 load imb.: force 17.8% Step Time Lambda 33192000 663840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01373e+03 1.19929e+04 2.86508e+01 6.47839e+01 -9.13269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51294e+04 -1.50460e+04 -1.26402e+05 3.13633e+04 -9.50389e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 -4.20359e+01 2.01726e-04 DD step 33192499 load imb.: force 18.8% Step Time Lambda 33192500 663850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98933e+03 1.22386e+04 6.24079e+01 6.65142e+01 -9.14901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44500e+04 -1.53197e+04 -1.25903e+05 3.13622e+04 -9.45408e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 -5.82174e+01 1.94989e-04 DD step 33192999 load imb.: force 16.7% Step Time Lambda 33193000 663860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03846e+03 1.22040e+04 4.31292e+01 6.28934e+01 -9.13081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54766e+04 -1.52706e+04 -1.26707e+05 3.11333e+04 -9.55735e+04 Temperature Pressure (bar) Constr. rmsd 2.97805e+02 -5.51480e+00 1.95303e-04 DD step 33193499 load imb.: force 19.8% Step Time Lambda 33193500 663870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10715e+03 1.23191e+04 4.26796e+01 3.80742e+01 -9.18348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45108e+04 -1.52981e+04 -1.26137e+05 3.12724e+04 -9.48642e+04 Temperature Pressure (bar) Constr. rmsd 2.99136e+02 -1.16900e+02 1.87089e-04 DD step 33193999 load imb.: force 27.0% Step Time Lambda 33194000 663880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18712e+03 1.22940e+04 4.79718e+01 5.26599e+01 -9.09065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51358e+04 -1.54067e+04 -1.25867e+05 3.08724e+04 -9.49947e+04 Temperature Pressure (bar) Constr. rmsd 2.95310e+02 -4.88081e+01 1.90805e-04 DD step 33194499 load imb.: force 20.1% Step Time Lambda 33194500 663890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31144e+03 1.23460e+04 4.58216e+01 7.51767e+01 -9.08601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54500e+04 -1.54000e+04 -1.25932e+05 3.13179e+04 -9.46137e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 -3.06681e+01 1.91270e-04 DD step 33194999 load imb.: force 20.4% Step Time Lambda 33195000 663900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99090e+03 1.23874e+04 3.04870e+01 6.73126e+01 -9.05376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50394e+04 -1.54179e+04 -1.25519e+05 3.15066e+04 -9.40121e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 1.08896e+01 2.08681e-04 DD step 33195499 load imb.: force 19.0% Step Time Lambda 33195500 663910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98541e+03 1.22275e+04 3.82300e+01 6.75358e+01 -9.13685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46248e+04 -1.53749e+04 -1.26050e+05 3.12662e+04 -9.47835e+04 Temperature Pressure (bar) Constr. rmsd 2.99076e+02 2.70976e+01 1.98373e-04 DD step 33195999 load imb.: force 21.9% Step Time Lambda 33196000 663920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96729e+03 1.20534e+04 3.54401e+01 8.64806e+01 -9.16062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40298e+04 -1.51814e+04 -1.25675e+05 3.10615e+04 -9.46132e+04 Temperature Pressure (bar) Constr. rmsd 2.97119e+02 -1.84002e+01 1.84542e-04 DD step 33196499 load imb.: force 18.7% Step Time Lambda 33196500 663930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06986e+03 1.22385e+04 4.16182e+01 7.42366e+01 -9.15894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51726e+04 -1.53236e+04 -1.26661e+05 3.13496e+04 -9.53118e+04 Temperature Pressure (bar) Constr. rmsd 2.99874e+02 -1.27271e+01 1.92650e-04 DD step 33196999 load imb.: force 18.9% Step Time Lambda 33197000 663940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03780e+03 1.23138e+04 3.47181e+01 5.41453e+01 -9.15856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51740e+04 -1.53349e+04 -1.26654e+05 3.14563e+04 -9.51977e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 -2.11464e+01 1.95663e-04 DD step 33197499 load imb.: force 19.7% Step Time Lambda 33197500 663950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14377e+03 1.23563e+04 3.69171e+01 6.40607e+01 -9.05263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52679e+04 -1.54046e+04 -1.25598e+05 3.16202e+04 -9.39774e+04 Temperature Pressure (bar) Constr. rmsd 3.02463e+02 4.36569e+01 1.94739e-04 DD step 33197999 load imb.: force 19.9% Step Time Lambda 33198000 663960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35532e+03 1.21595e+04 4.28376e+01 6.96016e+01 -9.11794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44348e+04 -1.53599e+04 -1.25347e+05 3.13494e+04 -9.39975e+04 Temperature Pressure (bar) Constr. rmsd 2.99872e+02 -5.78614e+01 1.97043e-04 DD step 33198499 load imb.: force 17.7% Step Time Lambda 33198500 663970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01324e+03 1.22119e+04 4.84051e+01 6.45704e+01 -9.13838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43611e+04 -1.52200e+04 -1.25627e+05 3.17411e+04 -9.38857e+04 Temperature Pressure (bar) Constr. rmsd 3.03619e+02 -1.13741e+02 1.95136e-04 DD step 33198999 load imb.: force 20.2% Step Time Lambda 33199000 663980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04702e+03 1.22517e+04 4.50414e+01 6.66242e+01 -9.10766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49220e+04 -1.52531e+04 -1.25841e+05 3.14410e+04 -9.44004e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 2.19492e+01 1.88667e-04 DD step 33199499 load imb.: force 18.8% Step Time Lambda 33199500 663990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10343e+03 1.23379e+04 2.70405e+01 6.97017e+01 -9.11462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47624e+04 -1.53841e+04 -1.25755e+05 3.12941e+04 -9.44605e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 -5.23447e+00 2.00059e-04 DD step 33199999 load imb.: force 24.0% Step Time Lambda 33200000 664000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10466e+03 1.23875e+04 4.35982e+01 5.07050e+01 -9.17715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50664e+04 -1.53274e+04 -1.26579e+05 3.12302e+04 -9.53487e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 -2.87150e+01 1.99917e-04 DD step 33200499 load imb.: force 23.9% Step Time Lambda 33200500 664010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03089e+03 1.22779e+04 5.62486e+01 7.25709e+01 -9.13166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47796e+04 -1.50256e+04 -1.25684e+05 3.10697e+04 -9.46145e+04 Temperature Pressure (bar) Constr. rmsd 2.97197e+02 1.39309e+01 2.00944e-04 DD step 33200999 load imb.: force 19.8% Step Time Lambda 33201000 664020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09429e+03 1.24325e+04 3.64628e+01 6.25165e+01 -9.12553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54830e+04 -1.53878e+04 -1.26500e+05 3.16045e+04 -9.48958e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 -3.01738e+01 1.96385e-04 DD step 33201499 load imb.: force 18.5% Step Time Lambda 33201500 664030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95242e+03 1.24593e+04 3.09109e+01 6.61150e+01 -9.13733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54222e+04 -1.52358e+04 -1.26523e+05 3.15185e+04 -9.50040e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 -3.37451e+01 1.98662e-04 DD step 33201999 load imb.: force 21.5% Step Time Lambda 33202000 664040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15647e+03 1.24389e+04 5.31239e+01 4.80497e+01 -9.11283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54366e+04 -1.53244e+04 -1.26193e+05 3.15562e+04 -9.46365e+04 Temperature Pressure (bar) Constr. rmsd 3.01850e+02 3.89030e+01 2.05797e-04 DD step 33202499 load imb.: force 19.2% Step Time Lambda 33202500 664050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15056e+03 1.21870e+04 4.93456e+01 6.16942e+01 -9.05164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48358e+04 -1.52173e+04 -1.25121e+05 3.11971e+04 -9.39238e+04 Temperature Pressure (bar) Constr. rmsd 2.98416e+02 7.12693e+00 2.01227e-04 DD step 33202999 load imb.: force 20.5% Step Time Lambda 33203000 664060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88852e+03 1.22914e+04 3.65575e+01 5.69510e+01 -9.05726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48825e+04 -1.52108e+04 -1.25393e+05 3.17314e+04 -9.36612e+04 Temperature Pressure (bar) Constr. rmsd 3.03526e+02 2.71426e+01 1.94028e-04 DD step 33203499 load imb.: force 22.0% Step Time Lambda 33203500 664070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29179e+03 1.22576e+04 5.26366e+01 5.05845e+01 -9.16511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48457e+04 -1.51831e+04 -1.26027e+05 3.11562e+04 -9.48710e+04 Temperature Pressure (bar) Constr. rmsd 2.98024e+02 1.44664e+01 1.84576e-04 DD step 33203999 load imb.: force 21.2% Step Time Lambda 33204000 664080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06389e+03 1.23161e+04 4.51856e+01 6.47992e+01 -9.13058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45127e+04 -1.52842e+04 -1.25613e+05 3.18487e+04 -9.37640e+04 Temperature Pressure (bar) Constr. rmsd 3.04648e+02 2.51544e+01 2.02174e-04 DD step 33204499 load imb.: force 18.0% Step Time Lambda 33204500 664090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95816e+03 1.21932e+04 4.34461e+01 7.33252e+01 -9.14570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41855e+04 -1.52305e+04 -1.25605e+05 3.14304e+04 -9.41745e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 -6.68131e+01 1.97237e-04 DD step 33204999 load imb.: force 20.3% Step Time Lambda 33205000 664100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16467e+03 1.21988e+04 3.50588e+01 5.98125e+01 -9.08415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49856e+04 -1.53613e+04 -1.25730e+05 3.14411e+04 -9.42890e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 3.97495e+01 1.89476e-04 DD step 33205499 load imb.: force 18.7% Step Time Lambda 33205500 664110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15756e+03 1.24228e+04 2.83317e+01 1.06262e+02 -9.12126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48669e+04 -1.53613e+04 -1.25726e+05 3.12909e+04 -9.44350e+04 Temperature Pressure (bar) Constr. rmsd 2.99313e+02 -2.34401e+01 1.85635e-04 DD step 33205999 load imb.: force 25.6% Step Time Lambda 33206000 664120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17373e+03 1.23776e+04 3.10172e+01 5.17372e+01 -9.06899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48849e+04 -1.52728e+04 -1.25214e+05 3.16815e+04 -9.35321e+04 Temperature Pressure (bar) Constr. rmsd 3.03049e+02 1.25474e+01 2.01300e-04 DD step 33206499 load imb.: force 22.6% Step Time Lambda 33206500 664130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98278e+03 1.21795e+04 3.61625e+01 3.90183e+01 -9.16428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41534e+04 -1.51774e+04 -1.25736e+05 3.15685e+04 -9.41677e+04 Temperature Pressure (bar) Constr. rmsd 3.01968e+02 8.73213e+00 1.93020e-04 DD step 33206999 load imb.: force 19.6% Step Time Lambda 33207000 664140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22291e+03 1.22204e+04 2.72436e+01 6.18431e+01 -9.14451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46186e+04 -1.53605e+04 -1.25892e+05 3.12944e+04 -9.45974e+04 Temperature Pressure (bar) Constr. rmsd 2.99346e+02 3.19314e+01 1.93036e-04 DD step 33207499 load imb.: force 21.0% Step Time Lambda 33207500 664150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16774e+03 1.22745e+04 3.68862e+01 6.82597e+01 -9.10472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46158e+04 -1.53092e+04 -1.25425e+05 3.13798e+04 -9.40451e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 1.58201e+01 1.92818e-04 DD step 33207999 load imb.: force 23.7% Step Time Lambda 33208000 664160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96788e+03 1.23714e+04 5.00278e+01 6.28792e+01 -9.12171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45606e+04 -1.51558e+04 -1.25481e+05 3.15371e+04 -9.39442e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 9.99700e+00 1.91587e-04 DD step 33208499 load imb.: force 18.3% Step Time Lambda 33208500 664170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17553e+03 1.22804e+04 3.04707e+01 6.58853e+01 -9.11714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50222e+04 -1.54243e+04 -1.26066e+05 3.10146e+04 -9.50510e+04 Temperature Pressure (bar) Constr. rmsd 2.96670e+02 7.28317e+00 2.05587e-04 DD step 33208999 load imb.: force 25.9% Step Time Lambda 33209000 664180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90112e+03 1.20699e+04 3.16035e+01 8.40108e+01 -9.14084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41548e+04 -1.49965e+04 -1.25473e+05 3.10126e+04 -9.44604e+04 Temperature Pressure (bar) Constr. rmsd 2.96651e+02 -3.43121e+01 1.81842e-04 DD step 33209499 load imb.: force 17.6% Step Time Lambda 33209500 664190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09009e+03 1.21039e+04 3.57405e+01 7.68740e+01 -9.09930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43362e+04 -1.52862e+04 -1.25309e+05 3.15874e+04 -9.37214e+04 Temperature Pressure (bar) Constr. rmsd 3.02149e+02 7.35481e+00 1.92220e-04 DD step 33209999 load imb.: force 18.4% Step Time Lambda 33210000 664200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10278e+03 1.21406e+04 3.44173e+01 7.48113e+01 -9.11066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43906e+04 -1.51451e+04 -1.25290e+05 3.14349e+04 -9.38548e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 2.87061e+00 1.83646e-04 DD step 33210499 load imb.: force 21.2% Step Time Lambda 33210500 664210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19764e+03 1.22653e+04 2.93159e+01 7.47320e+01 -9.17226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46856e+04 -1.53118e+04 -1.26153e+05 3.12324e+04 -9.49206e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 -4.37202e+01 1.88716e-04 DD step 33210999 load imb.: force 19.1% Step Time Lambda 33211000 664220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18960e+03 1.23311e+04 3.23082e+01 9.37306e+01 -9.12320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46996e+04 -1.52294e+04 -1.25514e+05 3.10775e+04 -9.44367e+04 Temperature Pressure (bar) Constr. rmsd 2.97271e+02 1.57269e+01 1.96335e-04 DD step 33211499 load imb.: force 27.4% Step Time Lambda 33211500 664230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23113e+03 1.23628e+04 6.47809e+01 6.52743e+01 -9.13658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49001e+04 -1.53416e+04 -1.25883e+05 3.15641e+04 -9.43194e+04 Temperature Pressure (bar) Constr. rmsd 3.01926e+02 -2.61078e+01 1.92977e-04 DD step 33211999 load imb.: force 22.3% Step Time Lambda 33212000 664240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15055e+03 1.23412e+04 3.33805e+01 7.55486e+01 -9.15368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50015e+04 -1.52421e+04 -1.26180e+05 3.16446e+04 -9.45352e+04 Temperature Pressure (bar) Constr. rmsd 3.02696e+02 1.23504e+02 2.12063e-04 DD step 33212499 load imb.: force 20.1% Step Time Lambda 33212500 664250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06339e+03 1.22769e+04 4.18607e+01 5.96453e+01 -9.14782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47211e+04 -1.52242e+04 -1.25982e+05 3.12710e+04 -9.47108e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 -5.89406e+01 1.99475e-04 DD step 33212999 load imb.: force 19.6% Step Time Lambda 33213000 664260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11541e+03 1.20748e+04 3.53692e+01 7.65896e+01 -9.12747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50475e+04 -1.52504e+04 -1.26270e+05 3.15592e+04 -9.47113e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 1.36417e+02 1.95684e-04 DD step 33213499 load imb.: force 20.0% Step Time Lambda 33213500 664270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02823e+03 1.21965e+04 4.54936e+01 6.68874e+01 -9.07712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48719e+04 -1.53210e+04 -1.25627e+05 3.13838e+04 -9.42433e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 -6.89244e+01 1.89069e-04 DD step 33213999 load imb.: force 18.3% Step Time Lambda 33214000 664280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00240e+03 1.21614e+04 3.01001e+01 3.99894e+01 -9.16739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43739e+04 -1.52129e+04 -1.26027e+05 3.11834e+04 -9.48434e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 -2.36992e+01 1.87576e-04 DD step 33214499 load imb.: force 22.9% Step Time Lambda 33214500 664290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95106e+03 1.21387e+04 5.34434e+01 5.30131e+01 -9.17372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43092e+04 -1.51985e+04 -1.26049e+05 3.14698e+04 -9.45788e+04 Temperature Pressure (bar) Constr. rmsd 3.01024e+02 -6.13937e+01 2.02118e-04 DD step 33214999 load imb.: force 26.2% Step Time Lambda 33215000 664300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18451e+03 1.22205e+04 3.29118e+01 5.62472e+01 -9.13397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45104e+04 -1.52588e+04 -1.25615e+05 3.21026e+04 -9.35120e+04 Temperature Pressure (bar) Constr. rmsd 3.07077e+02 -2.93084e+01 2.02230e-04 DD step 33215499 load imb.: force 19.0% Step Time Lambda 33215500 664310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06058e+03 1.24865e+04 3.54192e+01 7.16181e+01 -9.11174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57353e+04 -1.55223e+04 -1.26721e+05 3.17074e+04 -9.50134e+04 Temperature Pressure (bar) Constr. rmsd 3.03297e+02 8.32314e+01 1.97531e-04 DD step 33215999 load imb.: force 18.8% Step Time Lambda 33216000 664320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22062e+03 1.22418e+04 2.69081e+01 4.75605e+01 -9.12902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43693e+04 -1.53380e+04 -1.25461e+05 3.16394e+04 -9.38213e+04 Temperature Pressure (bar) Constr. rmsd 3.02646e+02 -8.47222e+00 1.93382e-04 DD step 33216499 load imb.: force 18.5% Step Time Lambda 33216500 664330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14750e+03 1.23476e+04 4.47254e+01 5.43968e+01 -9.12382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50785e+04 -1.53832e+04 -1.26106e+05 3.10018e+04 -9.51040e+04 Temperature Pressure (bar) Constr. rmsd 2.96547e+02 -2.71229e+01 1.99072e-04 DD step 33216999 load imb.: force 21.2% Step Time Lambda 33217000 664340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17570e+03 1.23402e+04 3.74310e+01 7.68510e+01 -9.12991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53169e+04 -1.54026e+04 -1.26388e+05 3.10966e+04 -9.52918e+04 Temperature Pressure (bar) Constr. rmsd 2.97455e+02 -8.57357e+01 1.91930e-04 DD step 33217499 load imb.: force 20.0% Step Time Lambda 33217500 664350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93601e+03 1.22420e+04 4.48628e+01 5.01214e+01 -9.10429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48727e+04 -1.51938e+04 -1.25836e+05 3.15432e+04 -9.42932e+04 Temperature Pressure (bar) Constr. rmsd 3.01726e+02 -7.65995e+01 1.89187e-04 DD step 33217999 load imb.: force 17.0% Step Time Lambda 33218000 664360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03304e+03 1.21807e+04 3.78694e+01 4.03617e+01 -9.16292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42605e+04 -1.52600e+04 -1.25858e+05 3.10967e+04 -9.47610e+04 Temperature Pressure (bar) Constr. rmsd 2.97455e+02 -8.79683e+01 1.90041e-04 DD step 33218499 load imb.: force 20.0% Step Time Lambda 33218500 664370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96299e+03 1.23196e+04 4.74950e+01 5.17892e+01 -9.11138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44824e+04 -1.52397e+04 -1.25454e+05 3.13871e+04 -9.40670e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 4.62976e+01 1.91740e-04 DD step 33218999 load imb.: force 19.0% Step Time Lambda 33219000 664380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26658e+03 1.22752e+04 3.73754e+01 5.15313e+01 -9.09450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50161e+04 -1.52631e+04 -1.25594e+05 3.12106e+04 -9.43829e+04 Temperature Pressure (bar) Constr. rmsd 2.98544e+02 1.39335e+02 1.91168e-04 DD step 33219499 load imb.: force 21.4% Step Time Lambda 33219500 664390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07990e+03 1.20139e+04 2.80194e+01 6.47402e+01 -9.17100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47550e+04 -1.51968e+04 -1.26475e+05 3.14326e+04 -9.50427e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 -2.52768e+01 1.95109e-04 DD step 33219999 load imb.: force 16.5% Step Time Lambda 33220000 664400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18920e+03 1.20071e+04 2.34104e+01 5.78033e+01 -9.12094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47123e+04 -1.52737e+04 -1.25918e+05 3.17013e+04 -9.42168e+04 Temperature Pressure (bar) Constr. rmsd 3.03238e+02 -2.97769e+01 1.97674e-04 DD step 33220499 load imb.: force 19.3% Step Time Lambda 33220500 664410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22489e+03 1.21183e+04 3.87717e+01 4.93791e+01 -9.10836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46318e+04 -1.52864e+04 -1.25570e+05 3.14137e+04 -9.41566e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 -4.23451e+01 1.92986e-04 DD step 33220999 load imb.: force 22.9% Step Time Lambda 33221000 664420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14975e+03 1.22855e+04 2.97705e+01 7.50647e+01 -9.06629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51147e+04 -1.51817e+04 -1.25419e+05 3.12458e+04 -9.41735e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 5.01679e+01 2.02029e-04 DD step 33221499 load imb.: force 18.3% Step Time Lambda 33221500 664430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18433e+03 1.21747e+04 5.44028e+01 7.68697e+01 -9.15056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46038e+04 -1.51286e+04 -1.25748e+05 3.11135e+04 -9.46342e+04 Temperature Pressure (bar) Constr. rmsd 2.97616e+02 9.31701e+01 1.94821e-04 DD step 33221999 load imb.: force 20.5% Step Time Lambda 33222000 664440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97284e+03 1.22284e+04 2.13597e+01 5.43349e+01 -9.04738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48594e+04 -1.51731e+04 -1.25229e+05 3.12014e+04 -9.40279e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 1.56796e+02 1.97726e-04 DD step 33222499 load imb.: force 20.5% Step Time Lambda 33222500 664450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16427e+03 1.23234e+04 6.37607e+01 5.40617e+01 -9.10992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51869e+04 -1.52846e+04 -1.25965e+05 3.15257e+04 -9.44396e+04 Temperature Pressure (bar) Constr. rmsd 3.01559e+02 -1.26107e+01 2.01253e-04 DD step 33222999 load imb.: force 26.0% Step Time Lambda 33223000 664460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09904e+03 1.22258e+04 5.00117e+01 7.82976e+01 -9.13227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47972e+04 -1.52525e+04 -1.25919e+05 3.09962e+04 -9.49230e+04 Temperature Pressure (bar) Constr. rmsd 2.96494e+02 -3.52634e+01 1.88250e-04 DD step 33223499 load imb.: force 23.9% Step Time Lambda 33223500 664470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23972e+03 1.23023e+04 3.29950e+01 6.98833e+01 -9.17904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47333e+04 -1.53123e+04 -1.26191e+05 3.15372e+04 -9.46540e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 -4.78311e-01 1.95202e-04 DD step 33223999 load imb.: force 22.4% Step Time Lambda 33224000 664480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02348e+03 1.21878e+04 3.06893e+01 9.31774e+01 -9.13377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44500e+04 -1.53342e+04 -1.25787e+05 3.10990e+04 -9.46878e+04 Temperature Pressure (bar) Constr. rmsd 2.97477e+02 -1.23409e+02 1.83113e-04 DD step 33224499 load imb.: force 24.0% Step Time Lambda 33224500 664490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13100e+03 1.21914e+04 4.58683e+01 6.66466e+01 -9.12502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49366e+04 -1.53142e+04 -1.26066e+05 3.14499e+04 -9.46161e+04 Temperature Pressure (bar) Constr. rmsd 3.00834e+02 1.99340e+01 1.96820e-04 DD step 33224999 load imb.: force 20.1% Step Time Lambda 33225000 664500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11952e+03 1.22717e+04 2.97325e+01 4.65721e+01 -9.14239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48031e+04 -1.51692e+04 -1.25929e+05 3.10807e+04 -9.48480e+04 Temperature Pressure (bar) Constr. rmsd 2.97302e+02 -3.60851e+01 1.91720e-04 DD step 33225499 load imb.: force 18.6% Step Time Lambda 33225500 664510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15392e+03 1.23482e+04 3.67207e+01 7.68341e+01 -9.10773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51663e+04 -1.53784e+04 -1.26006e+05 3.13578e+04 -9.46485e+04 Temperature Pressure (bar) Constr. rmsd 2.99953e+02 2.46268e+01 2.06487e-04 DD step 33225999 load imb.: force 25.5% Step Time Lambda 33226000 664520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15242e+03 1.22060e+04 1.06532e+01 7.11781e+01 -9.14670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46645e+04 -1.52195e+04 -1.25911e+05 3.12798e+04 -9.46309e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 -3.31344e+01 1.99028e-04 DD step 33226499 load imb.: force 18.7% Step Time Lambda 33226500 664530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18052e+03 1.22245e+04 2.74652e+01 6.81171e+01 -9.09834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52150e+04 -1.54639e+04 -1.26162e+05 3.09544e+04 -9.52072e+04 Temperature Pressure (bar) Constr. rmsd 2.96094e+02 2.28952e+01 1.97680e-04 DD step 33226999 load imb.: force 16.4% Step Time Lambda 33227000 664540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03043e+03 1.24112e+04 4.14138e+01 6.05731e+01 -9.09015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51874e+04 -1.53664e+04 -1.25912e+05 3.18373e+04 -9.40744e+04 Temperature Pressure (bar) Constr. rmsd 3.04539e+02 -3.36365e+01 1.93467e-04 DD step 33227499 load imb.: force 20.5% Step Time Lambda 33227500 664550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12674e+03 1.20256e+04 3.25137e+01 8.47564e+01 -9.13528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45692e+04 -1.51296e+04 -1.25782e+05 3.15520e+04 -9.42300e+04 Temperature Pressure (bar) Constr. rmsd 3.01810e+02 -3.41474e+01 1.94210e-04 DD step 33227999 load imb.: force 24.6% Step Time Lambda 33228000 664560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94956e+03 1.21065e+04 4.05400e+01 6.56960e+01 -9.14933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45141e+04 -1.50911e+04 -1.25936e+05 3.15488e+04 -9.43874e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 -4.56493e+00 1.92514e-04 DD step 33228499 load imb.: force 19.9% Step Time Lambda 33228500 664570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15719e+03 1.24703e+04 4.48651e+01 6.17508e+01 -9.08297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57013e+04 -1.54982e+04 -1.26295e+05 3.19837e+04 -9.43115e+04 Temperature Pressure (bar) Constr. rmsd 3.05939e+02 5.84077e+01 2.07585e-04 DD step 33228999 load imb.: force 16.3% Step Time Lambda 33229000 664580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13574e+03 1.20467e+04 2.96103e+01 8.24993e+01 -9.14965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48975e+04 -1.53288e+04 -1.26428e+05 3.15811e+04 -9.48472e+04 Temperature Pressure (bar) Constr. rmsd 3.02089e+02 1.74491e+01 1.99095e-04 DD step 33229499 load imb.: force 17.1% Step Time Lambda 33229500 664590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88742e+03 1.22357e+04 2.42642e+01 4.87826e+01 -9.13682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45359e+04 -1.52928e+04 -1.26001e+05 3.13407e+04 -9.46599e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 -9.34721e+01 2.10378e-04 DD step 33229999 load imb.: force 20.6% Step Time Lambda 33230000 664600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12687e+03 1.22604e+04 4.05306e+01 7.20288e+01 -9.06674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48674e+04 -1.53793e+04 -1.25414e+05 3.11630e+04 -9.42512e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 -2.00749e+01 1.94673e-04 DD step 33230499 load imb.: force 21.2% Step Time Lambda 33230500 664610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12414e+03 1.21849e+04 2.97442e+01 5.83791e+01 -9.10799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47019e+04 -1.53193e+04 -1.25704e+05 3.08012e+04 -9.49028e+04 Temperature Pressure (bar) Constr. rmsd 2.94628e+02 7.20295e-01 2.00446e-04 DD step 33230999 load imb.: force 21.3% Step Time Lambda 33231000 664620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21051e+03 1.21630e+04 4.78887e+01 4.64822e+01 -9.13600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51091e+04 -1.53167e+04 -1.26318e+05 3.19725e+04 -9.43455e+04 Temperature Pressure (bar) Constr. rmsd 3.05833e+02 -3.93548e+01 2.08349e-04 DD step 33231499 load imb.: force 19.8% Step Time Lambda 33231500 664630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20343e+03 1.20731e+04 4.38141e+01 7.06899e+01 -9.13574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41602e+04 -1.51152e+04 -1.25242e+05 3.07833e+04 -9.44584e+04 Temperature Pressure (bar) Constr. rmsd 2.94458e+02 -1.41911e+01 1.93990e-04 DD step 33231999 load imb.: force 17.3% Step Time Lambda 33232000 664640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17338e+03 1.23577e+04 4.33258e+01 6.25602e+01 -9.09850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53237e+04 -1.53819e+04 -1.26054e+05 3.09294e+04 -9.51242e+04 Temperature Pressure (bar) Constr. rmsd 2.95854e+02 -2.41632e+01 1.96970e-04 DD step 33232499 load imb.: force 17.3% Step Time Lambda 33232500 664650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08441e+03 1.22279e+04 2.85137e+01 8.27086e+01 -9.11662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47419e+04 -1.51441e+04 -1.25629e+05 3.16312e+04 -9.39975e+04 Temperature Pressure (bar) Constr. rmsd 3.02568e+02 -1.43442e+01 2.08224e-04 DD step 33232999 load imb.: force 18.1% Step Time Lambda 33233000 664660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13216e+03 1.21607e+04 3.49397e+01 4.96430e+01 -9.15702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43859e+04 -1.52537e+04 -1.25832e+05 3.15682e+04 -9.42641e+04 Temperature Pressure (bar) Constr. rmsd 3.01966e+02 -4.87101e+00 1.87333e-04 DD step 33233499 load imb.: force 21.9% Step Time Lambda 33233500 664670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99305e+03 1.21100e+04 2.98945e+01 5.50202e+01 -9.07536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51668e+04 -1.52314e+04 -1.25964e+05 3.13815e+04 -9.45824e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 4.67211e+01 2.00673e-04 DD step 33233999 load imb.: force 20.2% Step Time Lambda 33234000 664680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01906e+03 1.22246e+04 2.74283e+01 3.93798e+01 -9.15233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48091e+04 -1.52988e+04 -1.26321e+05 3.17156e+04 -9.46052e+04 Temperature Pressure (bar) Constr. rmsd 3.03375e+02 2.28126e+01 1.98463e-04 DD step 33234499 load imb.: force 24.9% Step Time Lambda 33234500 664690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09335e+03 1.24343e+04 3.04742e+01 5.41301e+01 -9.07985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54001e+04 -1.52903e+04 -1.25877e+05 3.13674e+04 -9.45092e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 -3.67938e+01 1.94777e-04 DD step 33234999 load imb.: force 19.7% Step Time Lambda 33235000 664700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95161e+03 1.19846e+04 2.96753e+01 5.10352e+01 -9.11156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42905e+04 -1.51923e+04 -1.25581e+05 3.17740e+04 -9.38075e+04 Temperature Pressure (bar) Constr. rmsd 3.03933e+02 -5.51906e+00 1.91184e-04 DD step 33235499 load imb.: force 18.0% Step Time Lambda 33235500 664710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28605e+03 1.18827e+04 3.23125e+01 5.95305e+01 -9.17379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41638e+04 -1.52155e+04 -1.25857e+05 3.16580e+04 -9.41985e+04 Temperature Pressure (bar) Constr. rmsd 3.02824e+02 -5.57337e+01 1.95044e-04 DD step 33235999 load imb.: force 20.7% Step Time Lambda 33236000 664720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97179e+03 1.23609e+04 2.33609e+01 5.59688e+01 -9.11171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49250e+04 -1.52427e+04 -1.25873e+05 3.14207e+04 -9.44521e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 -7.07412e+00 1.94609e-04 DD step 33236499 load imb.: force 19.7% Step Time Lambda 33236500 664730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06421e+03 1.23516e+04 4.04743e+01 5.64974e+01 -9.10541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55222e+04 -1.53942e+04 -1.26458e+05 3.15488e+04 -9.49089e+04 Temperature Pressure (bar) Constr. rmsd 3.01780e+02 -4.36021e+00 1.95865e-04 DD step 33236999 load imb.: force 20.7% Step Time Lambda 33237000 664740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14914e+03 1.22584e+04 4.43437e+01 7.09094e+01 -9.09398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50437e+04 -1.52125e+04 -1.25673e+05 3.17748e+04 -9.38985e+04 Temperature Pressure (bar) Constr. rmsd 3.03941e+02 8.75117e+00 2.06147e-04 DD step 33237499 load imb.: force 19.2% Step Time Lambda 33237500 664750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04584e+03 1.22816e+04 3.19184e+01 6.62457e+01 -9.12165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43798e+04 -1.51967e+04 -1.25367e+05 3.15681e+04 -9.37992e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 -3.94105e+01 1.91756e-04 DD step 33237999 load imb.: force 21.6% Step Time Lambda 33238000 664760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04024e+03 1.21834e+04 4.04688e+01 5.82464e+01 -9.14320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45526e+04 -1.52762e+04 -1.25938e+05 3.14132e+04 -9.45252e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 -2.38746e+01 2.02284e-04 DD step 33238499 load imb.: force 19.1% Step Time Lambda 33238500 664770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91435e+03 1.22523e+04 2.58591e+01 5.92193e+01 -9.13504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48846e+04 -1.51136e+04 -1.26097e+05 3.11009e+04 -9.49960e+04 Temperature Pressure (bar) Constr. rmsd 2.97495e+02 5.11515e+01 2.01601e-04 DD step 33238999 load imb.: force 20.5% Step Time Lambda 33239000 664780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96128e+03 1.24535e+04 4.44624e+01 4.23173e+01 -9.11062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57866e+04 -1.54002e+04 -1.26791e+05 3.17476e+04 -9.50439e+04 Temperature Pressure (bar) Constr. rmsd 3.03682e+02 1.20729e+01 1.96355e-04 DD step 33239499 load imb.: force 22.4% Step Time Lambda 33239500 664790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08729e+03 1.23823e+04 4.71861e+01 5.93677e+01 -9.12857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52951e+04 -1.54012e+04 -1.26406e+05 3.13144e+04 -9.50915e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 -1.13111e+02 1.86449e-04 DD step 33239999 load imb.: force 19.9% Step Time Lambda 33240000 664800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05315e+03 1.22697e+04 4.50777e+01 5.71150e+01 -9.09406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50781e+04 -1.53460e+04 -1.25940e+05 3.13797e+04 -9.45600e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 -2.45111e+01 1.91441e-04 DD step 33240499 load imb.: force 19.8% Step Time Lambda 33240500 664810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07676e+03 1.21709e+04 3.81078e+01 3.54929e+01 -9.14474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48682e+04 -1.51311e+04 -1.26126e+05 3.11885e+04 -9.49370e+04 Temperature Pressure (bar) Constr. rmsd 2.98333e+02 -2.41480e+01 1.97146e-04 DD step 33240999 load imb.: force 23.0% Step Time Lambda 33241000 664820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03805e+03 1.22483e+04 3.52400e+01 7.17609e+01 -9.12488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54299e+04 -1.51632e+04 -1.26448e+05 3.15638e+04 -9.48848e+04 Temperature Pressure (bar) Constr. rmsd 3.01923e+02 9.51229e+01 1.93572e-04 DD step 33241499 load imb.: force 22.2% Step Time Lambda 33241500 664830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10223e+03 1.23568e+04 2.72942e+01 5.52803e+01 -9.15200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48053e+04 -1.52698e+04 -1.26054e+05 3.08813e+04 -9.51722e+04 Temperature Pressure (bar) Constr. rmsd 2.95395e+02 -7.76161e+01 1.90697e-04 DD step 33241999 load imb.: force 17.5% Step Time Lambda 33242000 664840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15027e+03 1.23432e+04 4.56613e+01 5.89797e+01 -9.14590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51964e+04 -1.53925e+04 -1.26450e+05 3.15845e+04 -9.48653e+04 Temperature Pressure (bar) Constr. rmsd 3.02121e+02 -7.73245e+01 1.94810e-04 DD step 33242499 load imb.: force 19.3% Step Time Lambda 33242500 664850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08718e+03 1.19000e+04 3.90810e+01 7.78846e+01 -9.09338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46501e+04 -1.51131e+04 -1.25593e+05 3.13085e+04 -9.42843e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 9.39794e+01 1.88955e-04 DD step 33242999 load imb.: force 19.5% Step Time Lambda 33243000 664860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04182e+03 1.20534e+04 4.94154e+01 6.07647e+01 -9.11298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40452e+04 -1.51362e+04 -1.25106e+05 3.13045e+04 -9.38012e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 -3.61290e+01 1.90663e-04 DD step 33243499 load imb.: force 20.8% Step Time Lambda 33243500 664870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90511e+03 1.20733e+04 4.56983e+01 6.86779e+01 -9.04948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48004e+04 -1.50174e+04 -1.25220e+05 3.13674e+04 -9.38524e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 6.98857e+01 2.01265e-04 DD step 33243999 load imb.: force 17.5% Step Time Lambda 33244000 664880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11357e+03 1.21273e+04 2.65419e+01 5.50620e+01 -9.12647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49281e+04 -1.51994e+04 -1.26070e+05 3.15186e+04 -9.45512e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 6.89802e+01 2.03681e-04 DD step 33244499 load imb.: force 19.1% Step Time Lambda 33244500 664890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25742e+03 1.21016e+04 2.92663e+01 4.72756e+01 -9.15377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45542e+04 -1.51823e+04 -1.25839e+05 3.15705e+04 -9.42682e+04 Temperature Pressure (bar) Constr. rmsd 3.01987e+02 1.02263e+02 1.93787e-04 DD step 33244999 load imb.: force 17.6% Step Time Lambda 33245000 664900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94358e+03 1.23920e+04 4.96804e+01 6.83497e+01 -9.09442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49922e+04 -1.52178e+04 -1.25701e+05 3.14160e+04 -9.42846e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 1.29561e+02 1.87223e-04 DD step 33245499 load imb.: force 18.6% Step Time Lambda 33245500 664910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09944e+03 1.20050e+04 3.43968e+01 6.76263e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50274e+04 -1.52511e+04 -1.26150e+05 3.13747e+04 -9.47758e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 3.02545e+01 1.91780e-04 DD step 33245999 load imb.: force 18.5% Step Time Lambda 33246000 664920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16179e+03 1.20249e+04 4.18292e+01 7.64998e+01 -9.12034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47959e+04 -1.52646e+04 -1.25959e+05 3.11129e+04 -9.48460e+04 Temperature Pressure (bar) Constr. rmsd 2.97610e+02 1.33835e+01 1.91512e-04 DD step 33246499 load imb.: force 20.1% Step Time Lambda 33246500 664930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28293e+03 1.21085e+04 4.06818e+01 7.23193e+01 -9.11562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48679e+04 -1.54057e+04 -1.25925e+05 3.18575e+04 -9.40679e+04 Temperature Pressure (bar) Constr. rmsd 3.04732e+02 6.51249e+01 2.14301e-04 DD step 33246999 load imb.: force 19.1% Step Time Lambda 33247000 664940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02160e+03 1.20985e+04 2.99309e+01 5.08539e+01 -9.13357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47863e+04 -1.53050e+04 -1.26226e+05 3.10380e+04 -9.51881e+04 Temperature Pressure (bar) Constr. rmsd 2.96894e+02 4.90913e+01 1.83847e-04 DD step 33247499 load imb.: force 20.2% Step Time Lambda 33247500 664950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09676e+03 1.22093e+04 4.64535e+01 6.85099e+01 -9.14934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45247e+04 -1.52695e+04 -1.25867e+05 3.08964e+04 -9.49702e+04 Temperature Pressure (bar) Constr. rmsd 2.95539e+02 -4.86497e+01 1.82779e-04 DD step 33247999 load imb.: force 18.6% Step Time Lambda 33248000 664960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98812e+03 1.22478e+04 2.02484e+01 7.54762e+01 -9.10413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49897e+04 -1.53577e+04 -1.26057e+05 3.13633e+04 -9.46938e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 -3.03002e+01 1.83013e-04 DD step 33248499 load imb.: force 19.7% Step Time Lambda 33248500 664970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10446e+03 1.23031e+04 4.23913e+01 4.47270e+01 -9.08594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52048e+04 -1.52955e+04 -1.25865e+05 3.10753e+04 -9.47897e+04 Temperature Pressure (bar) Constr. rmsd 2.97251e+02 -6.27231e+01 1.92242e-04 DD step 33248999 load imb.: force 22.8% Step Time Lambda 33249000 664980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92028e+03 1.21303e+04 3.24788e+01 5.39892e+01 -9.10403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43640e+04 -1.51031e+04 -1.25370e+05 3.05935e+04 -9.47769e+04 Temperature Pressure (bar) Constr. rmsd 2.92641e+02 -2.03512e+01 1.89384e-04 DD step 33249499 load imb.: force 19.8% Step Time Lambda 33249500 664990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98149e+03 1.22480e+04 3.27917e+01 8.03832e+01 -9.11229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48161e+04 -1.51999e+04 -1.25796e+05 3.16016e+04 -9.41946e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 -9.31765e+00 1.97364e-04 DD step 33249999 load imb.: force 21.6% Step Time Lambda 33250000 665000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14117e+03 1.20929e+04 3.89190e+01 6.06064e+01 -9.11022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47388e+04 -1.51867e+04 -1.25694e+05 3.12659e+04 -9.44282e+04 Temperature Pressure (bar) Constr. rmsd 2.99074e+02 1.28132e+01 2.03487e-04 DD step 33250499 load imb.: force 22.0% Step Time Lambda 33250500 665010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90724e+03 1.22235e+04 2.92608e+01 6.39176e+01 -9.11644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45356e+04 -1.49935e+04 -1.25470e+05 3.11002e+04 -9.43694e+04 Temperature Pressure (bar) Constr. rmsd 2.97488e+02 8.97292e+01 1.97905e-04 DD step 33250999 load imb.: force 22.1% Step Time Lambda 33251000 665020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02408e+03 1.21779e+04 4.33328e+01 6.95621e+01 -9.12716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49934e+04 -1.52210e+04 -1.26171e+05 3.18001e+04 -9.43711e+04 Temperature Pressure (bar) Constr. rmsd 3.04183e+02 5.61184e+00 2.00280e-04 DD step 33251499 load imb.: force 21.8% Step Time Lambda 33251500 665030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97431e+03 1.19721e+04 3.52163e+01 5.58881e+01 -9.09632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52759e+04 -1.51908e+04 -1.26392e+05 3.17880e+04 -9.46044e+04 Temperature Pressure (bar) Constr. rmsd 3.04068e+02 -8.17851e+00 2.10638e-04 DD step 33251999 load imb.: force 22.3% Step Time Lambda 33252000 665040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18903e+03 1.19778e+04 3.32358e+01 3.89905e+01 -9.10507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45416e+04 -1.52226e+04 -1.25576e+05 3.14146e+04 -9.41613e+04 Temperature Pressure (bar) Constr. rmsd 3.00496e+02 7.46148e+01 1.88636e-04 DD step 33252499 load imb.: force 19.4% Step Time Lambda 33252500 665050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11577e+03 1.21002e+04 2.30313e+01 4.92095e+01 -9.10154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50688e+04 -1.52772e+04 -1.26073e+05 3.16377e+04 -9.44354e+04 Temperature Pressure (bar) Constr. rmsd 3.02630e+02 -7.76187e+00 1.94448e-04 DD step 33252999 load imb.: force 20.5% Step Time Lambda 33253000 665060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95736e+03 1.22685e+04 3.98814e+01 5.78684e+01 -9.14272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51738e+04 -1.54021e+04 -1.26680e+05 3.11842e+04 -9.54954e+04 Temperature Pressure (bar) Constr. rmsd 2.98292e+02 9.58094e+01 1.91559e-04 DD step 33253499 load imb.: force 19.4% Step Time Lambda 33253500 665070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48902e+03 1.18948e+04 2.80023e+01 5.72829e+01 -9.12943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42995e+04 -1.51818e+04 -1.25306e+05 3.05330e+04 -9.47734e+04 Temperature Pressure (bar) Constr. rmsd 2.92063e+02 1.82224e+01 2.00527e-04 DD step 33253999 load imb.: force 21.1% Step Time Lambda 33254000 665080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06999e+03 1.21944e+04 2.57815e+01 5.21060e+01 -9.06793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48657e+04 -1.52421e+04 -1.25445e+05 3.11782e+04 -9.42666e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 8.01550e+00 1.94662e-04 DD step 33254499 load imb.: force 17.7% Step Time Lambda 33254500 665090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06875e+03 1.22536e+04 3.11989e+01 6.17226e+01 -9.14578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45774e+04 -1.51240e+04 -1.25744e+05 3.08766e+04 -9.48674e+04 Temperature Pressure (bar) Constr. rmsd 2.95350e+02 -7.28868e+00 1.91708e-04 DD step 33254999 load imb.: force 23.1% Step Time Lambda 33255000 665100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19615e+03 1.22461e+04 2.91774e+01 4.75458e+01 -9.10308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46620e+04 -1.53084e+04 -1.25482e+05 3.12993e+04 -9.41829e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 -5.97385e+01 1.97650e-04 DD step 33255499 load imb.: force 20.4% Step Time Lambda 33255500 665110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91748e+03 1.22681e+04 2.86067e+01 5.45624e+01 -9.12604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46499e+04 -1.51851e+04 -1.25827e+05 3.13102e+04 -9.45166e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 -1.06255e+02 1.84747e-04 DD step 33255999 load imb.: force 18.2% Step Time Lambda 33256000 665120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09267e+03 1.20409e+04 3.67661e+01 5.03548e+01 -9.03694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46965e+04 -1.52371e+04 -1.25082e+05 3.18169e+04 -9.32654e+04 Temperature Pressure (bar) Constr. rmsd 3.04344e+02 -3.89722e+01 1.96064e-04 DD step 33256499 load imb.: force 20.1% Step Time Lambda 33256500 665130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11896e+03 1.21025e+04 3.58971e+01 4.24790e+01 -9.11698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50992e+04 -1.52576e+04 -1.26227e+05 3.09484e+04 -9.52784e+04 Temperature Pressure (bar) Constr. rmsd 2.96037e+02 -6.70345e+01 1.96010e-04 DD step 33256999 load imb.: force 21.9% Step Time Lambda 33257000 665140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20964e+03 1.20997e+04 3.49817e+01 4.99418e+01 -9.19069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40905e+04 -1.52182e+04 -1.25821e+05 3.15774e+04 -9.42438e+04 Temperature Pressure (bar) Constr. rmsd 3.02054e+02 -5.11498e+01 1.90125e-04 DD step 33257499 load imb.: force 20.0% Step Time Lambda 33257500 665150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24648e+03 1.21495e+04 2.47022e+01 8.15307e+01 -9.10912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50694e+04 -1.53187e+04 -1.25977e+05 3.10247e+04 -9.49524e+04 Temperature Pressure (bar) Constr. rmsd 2.96766e+02 -5.19091e+00 1.98674e-04 DD step 33257999 load imb.: force 17.0% Step Time Lambda 33258000 665160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18454e+03 1.21984e+04 3.23779e+01 6.71320e+01 -9.12572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45760e+04 -1.53174e+04 -1.25668e+05 3.08754e+04 -9.47929e+04 Temperature Pressure (bar) Constr. rmsd 2.95338e+02 -7.32097e+01 1.89266e-04 DD step 33258499 load imb.: force 19.4% Step Time Lambda 33258500 665170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08737e+03 1.23223e+04 2.35994e+01 5.13159e+01 -9.07700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51919e+04 -1.53423e+04 -1.25820e+05 3.13715e+04 -9.44482e+04 Temperature Pressure (bar) Constr. rmsd 3.00083e+02 5.72639e+01 2.01619e-04 DD step 33258999 load imb.: force 23.2% Step Time Lambda 33259000 665180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14316e+03 1.22413e+04 2.08592e+01 5.36516e+01 -9.10337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53177e+04 -1.53025e+04 -1.26195e+05 3.16566e+04 -9.45384e+04 Temperature Pressure (bar) Constr. rmsd 3.02810e+02 1.09714e+01 1.95170e-04 DD step 33259499 load imb.: force 18.4% Step Time Lambda 33259500 665190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11391e+03 1.22285e+04 4.02321e+01 8.58708e+01 -9.06193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48271e+04 -1.52585e+04 -1.25236e+05 3.13623e+04 -9.38740e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 -8.73661e+01 2.11274e-04 DD step 33259999 load imb.: force 18.5% Step Time Lambda 33260000 665200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00807e+03 1.24362e+04 3.26684e+01 7.10281e+01 -9.12691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58171e+04 -1.54051e+04 -1.26943e+05 3.14429e+04 -9.55004e+04 Temperature Pressure (bar) Constr. rmsd 3.00766e+02 2.40176e+01 1.94614e-04 DD step 33260499 load imb.: force 20.8% Step Time Lambda 33260500 665210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05824e+03 1.21961e+04 3.71522e+01 5.81625e+01 -9.13387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50618e+04 -1.52507e+04 -1.26302e+05 3.16589e+04 -9.46426e+04 Temperature Pressure (bar) Constr. rmsd 3.02833e+02 4.98958e+01 1.95811e-04 DD step 33260999 load imb.: force 16.2% Step Time Lambda 33261000 665220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14357e+03 1.22809e+04 3.03733e+01 6.73038e+01 -9.21092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47158e+04 -1.52302e+04 -1.26533e+05 3.10373e+04 -9.54957e+04 Temperature Pressure (bar) Constr. rmsd 2.96887e+02 -5.89303e+00 1.91780e-04 DD step 33261499 load imb.: force 18.7% Step Time Lambda 33261500 665230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14443e+03 1.21353e+04 3.30893e+01 6.72034e+01 -9.10952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48539e+04 -1.53888e+04 -1.25958e+05 3.10801e+04 -9.48777e+04 Temperature Pressure (bar) Constr. rmsd 2.97296e+02 -4.59458e+01 1.94731e-04 DD step 33261999 load imb.: force 22.1% Step Time Lambda 33262000 665240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00590e+03 1.22868e+04 3.56501e+01 6.10079e+01 -9.14862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51053e+04 -1.52439e+04 -1.26446e+05 3.14287e+04 -9.50174e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 3.31385e+01 1.89102e-04 DD step 33262499 load imb.: force 18.3% Step Time Lambda 33262500 665250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20413e+03 1.21073e+04 3.22615e+01 9.00530e+01 -9.07971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47813e+04 -1.52693e+04 -1.25414e+05 3.14505e+04 -9.39634e+04 Temperature Pressure (bar) Constr. rmsd 3.00839e+02 6.84701e+00 1.87903e-04 DD step 33262999 load imb.: force 19.4% Step Time Lambda 33263000 665260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12011e+03 1.21111e+04 2.92754e+01 5.23987e+01 -9.16054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44137e+04 -1.52880e+04 -1.25994e+05 3.11580e+04 -9.48363e+04 Temperature Pressure (bar) Constr. rmsd 2.98041e+02 1.99840e+00 1.88509e-04 DD step 33263499 load imb.: force 20.3% Step Time Lambda 33263500 665270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03080e+03 1.22567e+04 3.40203e+01 5.44889e+01 -9.14089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51437e+04 -1.53837e+04 -1.26560e+05 3.16547e+04 -9.49057e+04 Temperature Pressure (bar) Constr. rmsd 3.02792e+02 -7.34687e+01 1.89884e-04 DD step 33263999 load imb.: force 20.4% Step Time Lambda 33264000 665280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05521e+03 1.23086e+04 3.40139e+01 5.15007e+01 -9.12021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49779e+04 -1.54276e+04 -1.26158e+05 3.17210e+04 -9.44372e+04 Temperature Pressure (bar) Constr. rmsd 3.03427e+02 -2.03412e+01 1.92946e-04 DD step 33264499 load imb.: force 20.1% Step Time Lambda 33264500 665290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14626e+03 1.23128e+04 3.12475e+01 4.45323e+01 -9.10343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46464e+04 -1.53067e+04 -1.25453e+05 3.12463e+04 -9.42063e+04 Temperature Pressure (bar) Constr. rmsd 2.98886e+02 2.04011e+01 1.91156e-04 DD step 33264999 load imb.: force 22.4% Step Time Lambda 33265000 665300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28305e+03 1.21889e+04 3.72899e+01 6.19911e+01 -9.15373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46663e+04 -1.52229e+04 -1.25855e+05 3.22498e+04 -9.36055e+04 Temperature Pressure (bar) Constr. rmsd 3.08485e+02 9.23918e+01 2.06747e-04 DD step 33265499 load imb.: force 19.4% Step Time Lambda 33265500 665310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07891e+03 1.22485e+04 3.20240e+01 5.75765e+01 -9.13405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47755e+04 -1.52973e+04 -1.25996e+05 3.17565e+04 -9.42397e+04 Temperature Pressure (bar) Constr. rmsd 3.03766e+02 2.48157e+01 2.03322e-04 DD step 33265999 load imb.: force 18.6% Step Time Lambda 33266000 665320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23081e+03 1.23133e+04 4.38550e+01 4.35658e+01 -9.16631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46166e+04 -1.53926e+04 -1.26041e+05 3.06534e+04 -9.53873e+04 Temperature Pressure (bar) Constr. rmsd 2.93215e+02 -4.28402e+01 1.87169e-04 DD step 33266499 load imb.: force 18.6% Step Time Lambda 33266500 665330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20561e+03 1.21020e+04 3.94875e+01 6.63704e+01 -9.15127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45397e+04 -1.52197e+04 -1.25859e+05 3.12657e+04 -9.45928e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 -6.41666e+01 1.87073e-04 DD step 33266999 load imb.: force 20.7% Step Time Lambda 33267000 665340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01220e+03 1.20055e+04 4.87339e+01 5.83636e+01 -9.12680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42800e+04 -1.51266e+04 -1.25550e+05 3.09641e+04 -9.45858e+04 Temperature Pressure (bar) Constr. rmsd 2.96187e+02 -5.56217e+01 1.88919e-04 DD step 33267499 load imb.: force 21.3% Step Time Lambda 33267500 665350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11376e+03 1.20663e+04 2.81258e+01 5.32935e+01 -9.08209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45574e+04 -1.52203e+04 -1.25337e+05 3.12555e+04 -9.40817e+04 Temperature Pressure (bar) Constr. rmsd 2.98974e+02 9.17089e+01 2.07837e-04 DD step 33267999 load imb.: force 21.3% Step Time Lambda 33268000 665360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14245e+03 1.21507e+04 2.42011e+01 4.74528e+01 -9.08055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51702e+04 -1.53152e+04 -1.25926e+05 3.14421e+04 -9.44840e+04 Temperature Pressure (bar) Constr. rmsd 3.00759e+02 6.13686e+01 2.02136e-04 DD step 33268499 load imb.: force 26.3% Step Time Lambda 33268500 665370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99354e+03 1.22142e+04 2.64915e+01 4.76201e+01 -9.12231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49702e+04 -1.51563e+04 -1.26068e+05 3.11774e+04 -9.48903e+04 Temperature Pressure (bar) Constr. rmsd 2.98227e+02 -2.08250e+01 2.04704e-04 DD step 33268999 load imb.: force 18.2% Step Time Lambda 33269000 665380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24647e+03 1.22514e+04 3.60360e+01 7.24542e+01 -9.14359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44231e+04 -1.53112e+04 -1.25564e+05 3.15514e+04 -9.40125e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 -6.98088e+01 2.13045e-04 DD step 33269499 load imb.: force 21.7% Step Time Lambda 33269500 665390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10207e+03 1.22301e+04 4.44518e+01 6.81604e+01 -9.11650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53381e+04 -1.53156e+04 -1.26374e+05 3.14212e+04 -9.49528e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 -9.33902e+01 1.88611e-04 DD step 33269999 load imb.: force 21.2% Step Time Lambda 33270000 665400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11272e+03 1.20401e+04 3.93769e+01 4.81837e+01 -9.16929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49524e+04 -1.52201e+04 -1.26625e+05 3.10194e+04 -9.56056e+04 Temperature Pressure (bar) Constr. rmsd 2.96716e+02 -1.17010e+02 1.89787e-04 DD step 33270499 load imb.: force 22.6% Step Time Lambda 33270500 665410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12805e+03 1.21862e+04 2.31317e+01 6.54428e+01 -9.09648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45293e+04 -1.52859e+04 -1.25377e+05 3.11435e+04 -9.42337e+04 Temperature Pressure (bar) Constr. rmsd 2.97903e+02 -6.99806e+01 1.91378e-04 DD step 33270999 load imb.: force 20.4% Step Time Lambda 33271000 665420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10299e+03 1.21873e+04 2.27844e+01 5.27975e+01 -9.15092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46136e+04 -1.52631e+04 -1.26020e+05 3.13614e+04 -9.46586e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 -5.04577e+00 1.95282e-04 DD step 33271499 load imb.: force 21.2% Step Time Lambda 33271500 665430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94184e+03 1.23539e+04 2.82536e+01 5.72328e+01 -9.13031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51407e+04 -1.53141e+04 -1.26377e+05 3.16358e+04 -9.47409e+04 Temperature Pressure (bar) Constr. rmsd 3.02611e+02 -6.83425e+01 1.97766e-04 DD step 33271999 load imb.: force 18.7% Step Time Lambda 33272000 665440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09976e+03 1.21346e+04 2.20483e+01 6.43260e+01 -9.10349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50360e+04 -1.53324e+04 -1.26083e+05 3.11406e+04 -9.49419e+04 Temperature Pressure (bar) Constr. rmsd 2.97875e+02 -1.69531e+01 1.90944e-04 DD step 33272499 load imb.: force 21.6% Step Time Lambda 33272500 665450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27750e+03 1.21344e+04 2.59279e+01 6.21761e+01 -9.11556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44298e+04 -1.52153e+04 -1.25301e+05 3.11618e+04 -9.41389e+04 Temperature Pressure (bar) Constr. rmsd 2.98078e+02 4.15982e+01 1.95389e-04 DD step 33272999 load imb.: force 17.8% Step Time Lambda 33273000 665460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17715e+03 1.24926e+04 3.70161e+01 5.69168e+01 -9.12334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55430e+04 -1.54316e+04 -1.26444e+05 3.10771e+04 -9.53673e+04 Temperature Pressure (bar) Constr. rmsd 2.97267e+02 2.57717e+01 1.89310e-04 DD step 33273499 load imb.: force 18.6% Step Time Lambda 33273500 665470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19077e+03 1.22635e+04 4.09649e+01 6.20200e+01 -9.08356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49925e+04 -1.52085e+04 -1.25479e+05 3.15524e+04 -9.39270e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 -4.44255e+01 1.93164e-04 DD step 33273999 load imb.: force 22.6% Step Time Lambda 33274000 665480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10033e+03 1.23302e+04 4.23537e+01 6.74248e+01 -9.08405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55130e+04 -1.54079e+04 -1.26221e+05 3.16295e+04 -9.45917e+04 Temperature Pressure (bar) Constr. rmsd 3.02552e+02 -4.45153e+00 2.00304e-04 DD step 33274499 load imb.: force 21.6% Step Time Lambda 33274500 665490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14836e+03 1.22484e+04 3.18663e+01 7.44045e+01 -9.13703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47866e+04 -1.52989e+04 -1.25953e+05 3.15991e+04 -9.43537e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 -1.91881e+01 1.93295e-04 DD step 33274999 load imb.: force 18.8% Step Time Lambda 33275000 665500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12781e+03 1.20365e+04 3.03693e+01 8.57772e+01 -9.10617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49569e+04 -1.53639e+04 -1.26102e+05 3.14301e+04 -9.46720e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 -2.31656e+01 1.98263e-04 DD step 33275499 load imb.: force 21.6% Step Time Lambda 33275500 665510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02262e+03 1.22934e+04 4.26471e+01 7.04441e+01 -9.12566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50250e+04 -1.52883e+04 -1.26141e+05 3.13445e+04 -9.47963e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 -9.09559e+01 1.94811e-04 DD step 33275999 load imb.: force 22.0% Step Time Lambda 33276000 665520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02477e+03 1.23269e+04 3.03016e+01 6.73837e+01 -9.13288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45921e+04 -1.51879e+04 -1.25659e+05 3.10902e+04 -9.45692e+04 Temperature Pressure (bar) Constr. rmsd 2.97393e+02 9.28984e+00 2.16834e-04 DD step 33276499 load imb.: force 19.3% Step Time Lambda 33276500 665530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94819e+03 1.22525e+04 4.09544e+01 6.38140e+01 -9.06219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52202e+04 -1.53378e+04 -1.25874e+05 3.14913e+04 -9.43832e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 -1.86832e+01 1.87832e-04 DD step 33276999 load imb.: force 21.7% Step Time Lambda 33277000 665540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99505e+03 1.24530e+04 3.25722e+01 6.62861e+01 -9.14661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48704e+04 -1.52879e+04 -1.26077e+05 3.11247e+04 -9.49528e+04 Temperature Pressure (bar) Constr. rmsd 2.97723e+02 -5.20412e+01 2.03268e-04 DD step 33277499 load imb.: force 18.4% Step Time Lambda 33277500 665550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01385e+03 1.24058e+04 3.70767e+01 6.67144e+01 -9.10190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52180e+04 -1.54228e+04 -1.26136e+05 3.17042e+04 -9.44322e+04 Temperature Pressure (bar) Constr. rmsd 3.03266e+02 -2.40944e+01 1.91583e-04 DD step 33277999 load imb.: force 19.1% Step Time Lambda 33278000 665560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79530e+03 1.22279e+04 5.02467e+01 7.02024e+01 -9.13620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49600e+04 -1.52652e+04 -1.26444e+05 3.13180e+04 -9.51256e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -9.10080e-01 1.96895e-04 DD step 33278499 load imb.: force 22.1% Step Time Lambda 33278500 665570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16640e+03 1.22947e+04 4.44684e+01 4.84880e+01 -9.17342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44378e+04 -1.53045e+04 -1.25923e+05 3.19537e+04 -9.39688e+04 Temperature Pressure (bar) Constr. rmsd 3.05653e+02 1.38928e+01 2.03580e-04 DD step 33278999 load imb.: force 21.9% Step Time Lambda 33279000 665580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06582e+03 1.21640e+04 3.04379e+01 5.68444e+01 -9.09624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43581e+04 -1.53131e+04 -1.25316e+05 3.09953e+04 -9.43212e+04 Temperature Pressure (bar) Constr. rmsd 2.96485e+02 7.44234e+01 1.90746e-04 DD step 33279499 load imb.: force 22.5% Step Time Lambda 33279500 665590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95929e+03 1.21353e+04 3.63643e+01 6.09937e+01 -9.08423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56080e+04 -1.52313e+04 -1.26490e+05 3.14337e+04 -9.50560e+04 Temperature Pressure (bar) Constr. rmsd 3.00678e+02 5.14287e+01 1.85207e-04 DD step 33279999 load imb.: force 24.3% Step Time Lambda 33280000 665600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11912e+03 1.24087e+04 5.39531e+01 7.12794e+01 -9.15592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54149e+04 -1.53790e+04 -1.26700e+05 3.15695e+04 -9.51306e+04 Temperature Pressure (bar) Constr. rmsd 3.01977e+02 -7.03368e+01 1.99304e-04 DD step 33280499 load imb.: force 21.5% Step Time Lambda 33280500 665610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10948e+03 1.21541e+04 3.73703e+01 6.09668e+01 -9.13961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43165e+04 -1.51936e+04 -1.25544e+05 3.14653e+04 -9.40790e+04 Temperature Pressure (bar) Constr. rmsd 3.00981e+02 2.56821e+01 1.90869e-04 DD step 33280999 load imb.: force 22.0% Step Time Lambda 33281000 665620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93475e+03 1.21329e+04 4.92790e+01 5.64648e+01 -9.17246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44970e+04 -1.51166e+04 -1.26165e+05 3.17354e+04 -9.44294e+04 Temperature Pressure (bar) Constr. rmsd 3.03564e+02 -4.41344e+01 2.05824e-04 DD step 33281499 load imb.: force 26.3% Step Time Lambda 33281500 665630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90110e+03 1.22260e+04 2.91900e+01 6.86728e+01 -9.09037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48952e+04 -1.51759e+04 -1.25750e+05 3.16816e+04 -9.40684e+04 Temperature Pressure (bar) Constr. rmsd 3.03050e+02 4.00400e+01 2.06843e-04 DD step 33281999 load imb.: force 21.2% Step Time Lambda 33282000 665640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08956e+03 1.23730e+04 3.05047e+01 5.58357e+01 -9.10170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50198e+04 -1.51304e+04 -1.25618e+05 3.15177e+04 -9.41007e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 5.36577e+01 1.99435e-04 DD step 33282499 load imb.: force 18.5% Step Time Lambda 33282500 665650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96872e+03 1.23252e+04 3.81895e+01 3.49304e+01 -9.09568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54656e+04 -1.52943e+04 -1.26350e+05 3.14406e+04 -9.49091e+04 Temperature Pressure (bar) Constr. rmsd 3.00745e+02 2.76413e+01 1.92258e-04 DD step 33282999 load imb.: force 21.7% Step Time Lambda 33283000 665660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02092e+03 1.20108e+04 2.94256e+01 8.19192e+01 -9.07890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43002e+04 -1.50793e+04 -1.25025e+05 3.16556e+04 -9.33698e+04 Temperature Pressure (bar) Constr. rmsd 3.02802e+02 -2.46106e+01 1.98438e-04 DD step 33283499 load imb.: force 17.9% Step Time Lambda 33283500 665670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02644e+03 1.21635e+04 2.00163e+01 7.82979e+01 -9.13992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46538e+04 -1.51308e+04 -1.25896e+05 3.15935e+04 -9.43020e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 -1.15711e+01 1.87259e-04 DD step 33283999 load imb.: force 22.4% Step Time Lambda 33284000 665680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00860e+03 1.23244e+04 3.74548e+01 6.88288e+01 -9.07878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52281e+04 -1.52286e+04 -1.25805e+05 3.14290e+04 -9.43762e+04 Temperature Pressure (bar) Constr. rmsd 3.00634e+02 7.11428e+01 2.02885e-04 DD step 33284499 load imb.: force 23.7% Step Time Lambda 33284500 665690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07231e+03 1.21208e+04 2.59340e+01 6.78253e+01 -9.09601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50550e+04 -1.52713e+04 -1.26000e+05 3.15830e+04 -9.44165e+04 Temperature Pressure (bar) Constr. rmsd 3.02107e+02 2.15328e+01 2.07427e-04 DD step 33284999 load imb.: force 23.5% Step Time Lambda 33285000 665700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13666e+03 1.21729e+04 3.72704e+01 7.86348e+01 -9.08110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52488e+04 -1.52756e+04 -1.25910e+05 3.12908e+04 -9.46192e+04 Temperature Pressure (bar) Constr. rmsd 2.99312e+02 9.82421e+00 1.99822e-04 DD step 33285499 load imb.: force 21.0% Step Time Lambda 33285500 665710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22832e+03 1.23470e+04 4.94068e+01 6.46228e+01 -9.11475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47405e+04 -1.53202e+04 -1.25519e+05 3.14102e+04 -9.41086e+04 Temperature Pressure (bar) Constr. rmsd 3.00454e+02 -3.53222e+00 2.05451e-04 DD step 33285999 load imb.: force 21.2% Step Time Lambda 33286000 665720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93589e+03 1.22319e+04 3.37722e+01 4.68024e+01 -9.08308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45846e+04 -1.52415e+04 -1.25409e+05 3.13098e+04 -9.40988e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 -1.09573e+01 1.99745e-04 DD step 33286499 load imb.: force 21.6% Step Time Lambda 33286500 665730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94092e+03 1.20440e+04 3.20423e+01 7.18646e+01 -9.12419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47491e+04 -1.50938e+04 -1.25996e+05 3.07928e+04 -9.52032e+04 Temperature Pressure (bar) Constr. rmsd 2.94548e+02 -4.11299e+00 1.98802e-04 DD step 33286999 load imb.: force 24.6% Step Time Lambda 33287000 665740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14164e+03 1.21915e+04 3.86817e+01 6.72742e+01 -9.13138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46157e+04 -1.53396e+04 -1.25830e+05 3.10440e+04 -9.47859e+04 Temperature Pressure (bar) Constr. rmsd 2.96951e+02 -1.50743e+02 1.96627e-04 DD step 33287499 load imb.: force 18.9% Step Time Lambda 33287500 665750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02720e+03 1.23229e+04 2.32424e+01 6.04586e+01 -9.11973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54132e+04 -1.53563e+04 -1.26533e+05 3.10095e+04 -9.55235e+04 Temperature Pressure (bar) Constr. rmsd 2.96621e+02 2.97089e+01 1.95198e-04 DD step 33287999 load imb.: force 18.3% Step Time Lambda 33288000 665760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06639e+03 1.22268e+04 1.88745e+01 7.53309e+01 -9.11246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50574e+04 -1.53549e+04 -1.26149e+05 3.16121e+04 -9.45373e+04 Temperature Pressure (bar) Constr. rmsd 3.02385e+02 1.18514e+02 2.05484e-04 DD step 33288499 load imb.: force 19.4% Step Time Lambda 33288500 665770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16220e+03 1.23007e+04 1.86587e+01 4.90589e+01 -9.13003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45352e+04 -1.52584e+04 -1.25563e+05 3.13381e+04 -9.42252e+04 Temperature Pressure (bar) Constr. rmsd 2.99764e+02 -7.36507e+01 2.05649e-04 DD step 33288999 load imb.: force 19.0% Step Time Lambda 33289000 665780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21980e+03 1.22145e+04 3.03135e+01 6.21288e+01 -9.11005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47538e+04 -1.52703e+04 -1.25598e+05 3.12365e+04 -9.43615e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 8.58960e+00 2.00648e-04 DD step 33289499 load imb.: force 16.6% Step Time Lambda 33289500 665790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15242e+03 1.19713e+04 3.50381e+01 8.06975e+01 -9.11981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42512e+04 -1.50883e+04 -1.25298e+05 3.13907e+04 -9.39075e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 7.10383e+01 2.15423e-04 DD step 33289999 load imb.: force 16.3% Step Time Lambda 33290000 665800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97899e+03 1.23762e+04 3.25337e+01 6.30038e+01 -9.08047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53103e+04 -1.53097e+04 -1.25974e+05 3.14984e+04 -9.44756e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 6.93201e+01 2.05303e-04 DD step 33290499 load imb.: force 23.0% Step Time Lambda 33290500 665810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08996e+03 1.22942e+04 3.42397e+01 5.20407e+01 -9.19068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45326e+04 -1.53706e+04 -1.26340e+05 3.19264e+04 -9.44133e+04 Temperature Pressure (bar) Constr. rmsd 3.05391e+02 -3.07747e+00 1.94216e-04 DD step 33290999 load imb.: force 19.3% Step Time Lambda 33291000 665820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15968e+03 1.21762e+04 3.75502e+01 6.32412e+01 -9.10383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48053e+04 -1.52697e+04 -1.25677e+05 3.12090e+04 -9.44676e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 -2.97438e+00 1.82277e-04 DD step 33291499 load imb.: force 19.0% Step Time Lambda 33291500 665830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05632e+03 1.23800e+04 3.26641e+01 5.29812e+01 -9.15608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45260e+04 -1.53284e+04 -1.25893e+05 3.08973e+04 -9.49960e+04 Temperature Pressure (bar) Constr. rmsd 2.95547e+02 -5.13112e+01 1.81900e-04 DD step 33291999 load imb.: force 19.5% Step Time Lambda 33292000 665840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01544e+03 1.22635e+04 4.74301e+01 6.74876e+01 -9.08903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53839e+04 -1.54257e+04 -1.26306e+05 3.12375e+04 -9.50686e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 4.99414e+01 1.94885e-04 DD step 33292499 load imb.: force 24.1% Step Time Lambda 33292500 665850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14698e+03 1.23103e+04 2.77055e+01 7.20109e+01 -9.07867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50368e+04 -1.53733e+04 -1.25640e+05 3.16092e+04 -9.40307e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 1.27085e+02 2.00937e-04 DD step 33292999 load imb.: force 21.0% Step Time Lambda 33293000 665860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15169e+03 1.20228e+04 3.47440e+01 5.00131e+01 -9.08104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41817e+04 -1.52785e+04 -1.25011e+05 3.09567e+04 -9.40546e+04 Temperature Pressure (bar) Constr. rmsd 2.96115e+02 -1.91459e+01 2.09234e-04 DD step 33293499 load imb.: force 20.2% Step Time Lambda 33293500 665870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07077e+03 1.19817e+04 4.33059e+01 7.43353e+01 -9.11966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46856e+04 -1.51000e+04 -1.25812e+05 3.15755e+04 -9.42366e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 3.58006e+01 2.05375e-04 DD step 33293999 load imb.: force 24.2% Step Time Lambda 33294000 665880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02638e+03 1.22675e+04 5.50469e+01 5.57842e+01 -9.12807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50595e+04 -1.52287e+04 -1.26164e+05 3.17719e+04 -9.43922e+04 Temperature Pressure (bar) Constr. rmsd 3.03914e+02 6.25908e+01 1.93756e-04 DD step 33294499 load imb.: force 22.3% Step Time Lambda 33294500 665890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97979e+03 1.21887e+04 3.68331e+01 4.79446e+01 -9.08907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49887e+04 -1.52749e+04 -1.25901e+05 3.08971e+04 -9.50039e+04 Temperature Pressure (bar) Constr. rmsd 2.95546e+02 1.33739e+01 1.94141e-04 DD step 33294999 load imb.: force 21.0% Step Time Lambda 33295000 665900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07306e+03 1.21181e+04 5.68261e+01 7.17177e+01 -9.13333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46812e+04 -1.52305e+04 -1.25925e+05 3.18331e+04 -9.40923e+04 Temperature Pressure (bar) Constr. rmsd 3.04499e+02 -8.14388e+01 2.02663e-04 DD step 33295499 load imb.: force 25.1% Step Time Lambda 33295500 665910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05000e+03 1.23408e+04 4.41140e+01 6.80318e+01 -9.15144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47466e+04 -1.52640e+04 -1.26022e+05 3.10502e+04 -9.49719e+04 Temperature Pressure (bar) Constr. rmsd 2.97010e+02 6.93987e+01 1.97347e-04 DD step 33295999 load imb.: force 22.9% Step Time Lambda 33296000 665920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20893e+03 1.20536e+04 4.81506e+01 4.40393e+01 -9.18416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43654e+04 -1.50690e+04 -1.25921e+05 3.13960e+04 -9.45253e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 -7.24805e+01 2.03442e-04 DD step 33296499 load imb.: force 19.5% Step Time Lambda 33296500 665930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27890e+03 1.23501e+04 4.12637e+01 6.98689e+01 -9.13611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52526e+04 -1.54549e+04 -1.26328e+05 3.18064e+04 -9.45221e+04 Temperature Pressure (bar) Constr. rmsd 3.04244e+02 -3.37574e+01 2.01768e-04 DD step 33296999 load imb.: force 22.2% Step Time Lambda 33297000 665940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12552e+03 1.24009e+04 3.28312e+01 4.77187e+01 -9.11914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49645e+04 -1.52777e+04 -1.25827e+05 3.14333e+04 -9.43935e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 -6.30426e+01 2.01926e-04 DD step 33297499 load imb.: force 20.8% Step Time Lambda 33297500 665950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27115e+03 1.21278e+04 3.81523e+01 3.92844e+01 -9.15703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49175e+04 -1.52816e+04 -1.26293e+05 3.07670e+04 -9.55260e+04 Temperature Pressure (bar) Constr. rmsd 2.94301e+02 4.92390e+01 1.86378e-04 DD step 33297999 load imb.: force 17.3% Step Time Lambda 33298000 665960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26219e+03 1.22196e+04 3.07769e+01 7.05639e+01 -9.11613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51434e+04 -1.52056e+04 -1.25927e+05 3.09976e+04 -9.49296e+04 Temperature Pressure (bar) Constr. rmsd 2.96507e+02 6.05041e+01 1.81905e-04 DD step 33298499 load imb.: force 24.2% Step Time Lambda 33298500 665970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23547e+03 1.21811e+04 3.14141e+01 5.71710e+01 -9.15871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44355e+04 -1.53246e+04 -1.25842e+05 3.14764e+04 -9.43656e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 2.02414e+01 1.99621e-04 DD step 33298999 load imb.: force 25.3% Step Time Lambda 33299000 665980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21261e+03 1.21779e+04 3.26241e+01 4.53854e+01 -9.14591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44215e+04 -1.53341e+04 -1.25746e+05 3.18020e+04 -9.39442e+04 Temperature Pressure (bar) Constr. rmsd 3.04201e+02 1.54541e+01 2.06630e-04 DD step 33299499 load imb.: force 21.2% Step Time Lambda 33299500 665990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27366e+03 1.22959e+04 3.98252e+01 5.57394e+01 -9.11588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50855e+04 -1.52352e+04 -1.25814e+05 3.12177e+04 -9.45967e+04 Temperature Pressure (bar) Constr. rmsd 2.98613e+02 -2.52052e+01 2.03935e-04 DD step 33299999 load imb.: force 19.7% Step Time Lambda 33300000 666000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81590e+03 1.23122e+04 4.17241e+01 5.80484e+01 -9.11453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50369e+04 -1.52962e+04 -1.26251e+05 3.14729e+04 -9.47776e+04 Temperature Pressure (bar) Constr. rmsd 3.01054e+02 -6.06901e+00 1.93819e-04 DD step 33300499 load imb.: force 20.3% Step Time Lambda 33300500 666010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23236e+03 1.22496e+04 3.99246e+01 7.09618e+01 -9.08938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50861e+04 -1.54498e+04 -1.25837e+05 3.12535e+04 -9.45834e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 3.61861e-01 1.92747e-04 DD step 33300999 load imb.: force 20.6% Step Time Lambda 33301000 666020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32069e+03 1.23396e+04 4.03051e+01 7.86655e+01 -9.08893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48394e+04 -1.54483e+04 -1.25398e+05 3.14140e+04 -9.39837e+04 Temperature Pressure (bar) Constr. rmsd 3.00490e+02 1.14067e+01 2.03336e-04 DD step 33301499 load imb.: force 20.2% Step Time Lambda 33301500 666030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29004e+03 1.20576e+04 3.33355e+01 4.52223e+01 -9.12745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43084e+04 -1.52247e+04 -1.25381e+05 3.14462e+04 -9.39352e+04 Temperature Pressure (bar) Constr. rmsd 3.00798e+02 -8.69036e+01 1.94771e-04 DD step 33301999 load imb.: force 16.3% Step Time Lambda 33302000 666040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95685e+03 1.22163e+04 4.08791e+01 5.74063e+01 -9.10858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52141e+04 -1.53644e+04 -1.26393e+05 3.09745e+04 -9.54182e+04 Temperature Pressure (bar) Constr. rmsd 2.96286e+02 6.71076e+01 1.92504e-04 DD step 33302499 load imb.: force 21.9% Step Time Lambda 33302500 666050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17999e+03 1.22714e+04 2.26177e+01 6.24379e+01 -9.19029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51184e+04 -1.52090e+04 -1.26694e+05 3.13064e+04 -9.53874e+04 Temperature Pressure (bar) Constr. rmsd 2.99461e+02 -1.23624e+01 1.97470e-04 DD step 33302999 load imb.: force 17.5% Step Time Lambda 33303000 666060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91324e+03 1.22000e+04 3.79653e+01 6.54714e+01 -9.11553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52211e+04 -1.52439e+04 -1.26404e+05 3.10467e+04 -9.53570e+04 Temperature Pressure (bar) Constr. rmsd 2.96977e+02 -2.05610e+01 1.94121e-04 DD step 33303499 load imb.: force 19.4% Step Time Lambda 33303500 666070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03165e+03 1.21273e+04 2.90471e+01 5.97016e+01 -9.12093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46464e+04 -1.52143e+04 -1.25822e+05 3.12109e+04 -9.46113e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 -9.91016e+01 1.93067e-04 DD step 33303999 load imb.: force 17.5% Step Time Lambda 33304000 666080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10459e+03 1.22944e+04 3.62792e+01 6.12852e+01 -9.13405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46488e+04 -1.52189e+04 -1.25712e+05 3.14606e+04 -9.42512e+04 Temperature Pressure (bar) Constr. rmsd 3.00936e+02 -9.46753e+01 1.94844e-04 DD step 33304499 load imb.: force 21.2% Step Time Lambda 33304500 666090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09827e+03 1.23952e+04 5.60168e+01 6.00849e+01 -9.09636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53618e+04 -1.52677e+04 -1.25983e+05 3.16525e+04 -9.43310e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 2.23443e+01 2.02875e-04 DD step 33304999 load imb.: force 17.7% Step Time Lambda 33305000 666100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96912e+03 1.22794e+04 2.67322e+01 5.83244e+01 -9.09562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45252e+04 -1.52763e+04 -1.25424e+05 3.13670e+04 -9.40570e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 -9.75427e+01 1.92720e-04 DD step 33305499 load imb.: force 18.2% Step Time Lambda 33305500 666110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25098e+03 1.22418e+04 3.96008e+01 8.25111e+01 -9.11720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52053e+04 -1.53992e+04 -1.26162e+05 3.10842e+04 -9.50774e+04 Temperature Pressure (bar) Constr. rmsd 2.97336e+02 -3.51828e+00 1.89099e-04 DD step 33305999 load imb.: force 17.7% Step Time Lambda 33306000 666120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26250e+03 1.21745e+04 4.94824e+01 4.99536e+01 -9.10973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48109e+04 -1.53167e+04 -1.25688e+05 3.18962e+04 -9.37923e+04 Temperature Pressure (bar) Constr. rmsd 3.05102e+02 8.18535e+01 2.07049e-04 DD step 33306499 load imb.: force 17.8% Step Time Lambda 33306500 666130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13669e+03 1.19875e+04 4.49752e+01 7.69074e+01 -9.12314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44393e+04 -1.53554e+04 -1.25780e+05 3.15718e+04 -9.42081e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 -2.28746e+01 1.93462e-04 DD step 33306999 load imb.: force 19.5% Step Time Lambda 33307000 666140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06358e+03 1.23324e+04 4.66770e+01 6.52064e+01 -9.12871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.53309e+04 -1.25945e+05 3.16582e+04 -9.42869e+04 Temperature Pressure (bar) Constr. rmsd 3.02826e+02 -2.29920e+01 2.04847e-04 DD step 33307499 load imb.: force 20.0% Step Time Lambda 33307500 666150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01479e+03 1.22758e+04 3.37581e+01 6.94554e+01 -9.16242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52598e+04 -1.53163e+04 -1.26806e+05 3.10999e+04 -9.57065e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 1.12499e+02 1.94096e-04 DD step 33307999 load imb.: force 22.9% Step Time Lambda 33308000 666160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12637e+03 1.22547e+04 2.82437e+01 7.34588e+01 -9.11473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45758e+04 -1.53029e+04 -1.25543e+05 3.19303e+04 -9.36129e+04 Temperature Pressure (bar) Constr. rmsd 3.05429e+02 -6.21215e+01 2.11179e-04 DD step 33308499 load imb.: force 19.3% Step Time Lambda 33308500 666170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99808e+03 1.22089e+04 2.98673e+01 5.06456e+01 -9.12252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48982e+04 -1.53132e+04 -1.26149e+05 3.13651e+04 -9.47840e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 -7.89089e+01 1.89389e-04 DD step 33308999 load imb.: force 19.3% Step Time Lambda 33309000 666180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24689e+03 1.22608e+04 2.97779e+01 3.19037e+01 -9.17712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52850e+04 -1.52991e+04 -1.26786e+05 3.15207e+04 -9.52652e+04 Temperature Pressure (bar) Constr. rmsd 3.01511e+02 6.28453e+01 2.01305e-04 DD step 33309499 load imb.: force 20.7% Step Time Lambda 33309500 666190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30020e+03 1.23312e+04 4.04934e+01 4.18370e+01 -9.07396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51800e+04 -1.53234e+04 -1.25529e+05 3.11874e+04 -9.43418e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 5.17871e+01 1.93869e-04 DD step 33309999 load imb.: force 20.0% Step Time Lambda 33310000 666200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97680e+03 1.23041e+04 2.03430e+01 7.00221e+01 -9.09169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49297e+04 -1.50985e+04 -1.25574e+05 3.15043e+04 -9.40695e+04 Temperature Pressure (bar) Constr. rmsd 3.01354e+02 -9.32330e+01 1.95701e-04 DD step 33310499 load imb.: force 18.7% Step Time Lambda 33310500 666210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99438e+03 1.20497e+04 4.39901e+01 5.54967e+01 -9.07435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50464e+04 -1.51276e+04 -1.25774e+05 3.12320e+04 -9.45419e+04 Temperature Pressure (bar) Constr. rmsd 2.98749e+02 -1.24026e+01 2.01487e-04 DD step 33310999 load imb.: force 18.5% Step Time Lambda 33311000 666220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08211e+03 1.22196e+04 3.67682e+01 5.58403e+01 -9.14886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45912e+04 -1.51983e+04 -1.25884e+05 3.12795e+04 -9.46043e+04 Temperature Pressure (bar) Constr. rmsd 2.99204e+02 -4.52406e+01 1.95328e-04 DD step 33311499 load imb.: force 20.0% Step Time Lambda 33311500 666230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03951e+03 1.21244e+04 4.04886e+01 7.63178e+01 -9.14445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46265e+04 -1.51652e+04 -1.25955e+05 3.10670e+04 -9.48885e+04 Temperature Pressure (bar) Constr. rmsd 2.97171e+02 -7.13313e+01 2.00528e-04 DD step 33311999 load imb.: force 19.8% Step Time Lambda 33312000 666240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06662e+03 1.20816e+04 2.12681e+01 4.54254e+01 -9.08156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43403e+04 -1.51397e+04 -1.25081e+05 3.15570e+04 -9.35236e+04 Temperature Pressure (bar) Constr. rmsd 3.01858e+02 2.39033e+01 1.97653e-04 DD step 33312499 load imb.: force 19.4% Step Time Lambda 33312500 666250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99500e+03 1.21143e+04 2.35368e+01 5.26543e+01 -9.16613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48011e+04 -1.52500e+04 -1.26527e+05 3.14548e+04 -9.50721e+04 Temperature Pressure (bar) Constr. rmsd 3.00881e+02 3.11334e+01 1.88946e-04 DD step 33312999 load imb.: force 19.0% Step Time Lambda 33313000 666260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21909e+03 1.22542e+04 4.72481e+01 7.13088e+01 -9.13673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44683e+04 -1.51506e+04 -1.25394e+05 3.18546e+04 -9.35399e+04 Temperature Pressure (bar) Constr. rmsd 3.04704e+02 6.16553e+01 1.89544e-04 DD step 33313499 load imb.: force 25.3% Step Time Lambda 33313500 666270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91777e+03 1.21936e+04 1.92693e+01 3.75880e+01 -9.12446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52100e+04 -1.52885e+04 -1.26575e+05 3.17063e+04 -9.48685e+04 Temperature Pressure (bar) Constr. rmsd 3.03286e+02 4.50698e+01 1.91160e-04 DD step 33313999 load imb.: force 19.5% Step Time Lambda 33314000 666280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93548e+03 1.21647e+04 4.05269e+01 4.90118e+01 -9.12794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52113e+04 -1.52215e+04 -1.26522e+05 3.12562e+04 -9.52662e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 -1.39159e+01 1.89812e-04 DD step 33314499 load imb.: force 21.7% Step Time Lambda 33314500 666290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07251e+03 1.24443e+04 3.12245e+01 5.36092e+01 -9.14758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57899e+04 -1.53902e+04 -1.27054e+05 3.13839e+04 -9.56702e+04 Temperature Pressure (bar) Constr. rmsd 3.00203e+02 -8.11735e+00 1.97098e-04 DD step 33314999 load imb.: force 24.9% Step Time Lambda 33315000 666300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02309e+03 1.23526e+04 3.98567e+01 6.02857e+01 -9.11125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49549e+04 -1.53069e+04 -1.25899e+05 3.13101e+04 -9.45885e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 -1.89589e+01 1.99661e-04 DD step 33315499 load imb.: force 18.7% Step Time Lambda 33315500 666310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14870e+03 1.22965e+04 3.16290e+01 6.48155e+01 -9.09399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48907e+04 -1.52652e+04 -1.25554e+05 3.14989e+04 -9.40553e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 3.94048e+01 1.92040e-04 DD step 33315999 load imb.: force 18.3% Step Time Lambda 33316000 666320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01587e+03 1.24268e+04 3.01572e+01 5.76601e+01 -9.17537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54391e+04 -1.53225e+04 -1.26985e+05 3.16632e+04 -9.53216e+04 Temperature Pressure (bar) Constr. rmsd 3.02874e+02 -8.60825e+01 1.93920e-04 DD step 33316499 load imb.: force 23.1% Step Time Lambda 33316500 666330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96221e+03 1.23022e+04 3.12930e+01 7.57886e+01 -9.11638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53924e+04 -1.52913e+04 -1.26476e+05 3.14283e+04 -9.50478e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 -3.43122e+01 2.00185e-04 DD step 33316999 load imb.: force 22.1% Step Time Lambda 33317000 666340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09490e+03 1.24078e+04 3.27031e+01 6.04221e+01 -9.09932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51931e+04 -1.52555e+04 -1.25846e+05 3.15827e+04 -9.42633e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 2.74876e+01 1.97976e-04 DD step 33317499 load imb.: force 23.5% Step Time Lambda 33317500 666350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86832e+03 1.25353e+04 3.12377e+01 5.02860e+01 -9.10657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54219e+04 -1.53139e+04 -1.26316e+05 3.11927e+04 -9.51238e+04 Temperature Pressure (bar) Constr. rmsd 2.98374e+02 -7.64490e+01 1.97962e-04 DD step 33317999 load imb.: force 17.8% Step Time Lambda 33318000 666360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12851e+03 1.23438e+04 4.41804e+01 5.39347e+01 -9.06362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52622e+04 -1.53530e+04 -1.25681e+05 3.09393e+04 -9.47417e+04 Temperature Pressure (bar) Constr. rmsd 2.95949e+02 -7.48685e+01 1.98081e-04 DD step 33318499 load imb.: force 28.1% Step Time Lambda 33318500 666370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20706e+03 1.24235e+04 2.76440e+01 7.67706e+01 -9.12972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45529e+04 -1.53025e+04 -1.25418e+05 3.16726e+04 -9.37450e+04 Temperature Pressure (bar) Constr. rmsd 3.02963e+02 5.94609e+00 1.95899e-04 DD step 33318999 load imb.: force 20.3% Step Time Lambda 33319000 666380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04915e+03 1.22231e+04 3.26663e+01 5.82463e+01 -9.09295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47936e+04 -1.51585e+04 -1.25518e+05 3.17503e+04 -9.37682e+04 Temperature Pressure (bar) Constr. rmsd 3.03707e+02 -4.66047e+01 2.01513e-04 DD step 33319499 load imb.: force 21.9% Step Time Lambda 33319500 666390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98242e+03 1.21856e+04 3.85160e+01 6.05818e+01 -9.12532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47923e+04 -1.52064e+04 -1.25985e+05 3.12659e+04 -9.47188e+04 Temperature Pressure (bar) Constr. rmsd 2.99074e+02 -8.35410e+01 1.98097e-04 DD step 33319999 load imb.: force 20.8% Step Time Lambda 33320000 666400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93316e+03 1.22118e+04 4.76637e+01 4.95350e+01 -9.12358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44089e+04 -1.50565e+04 -1.25459e+05 3.09860e+04 -9.44730e+04 Temperature Pressure (bar) Constr. rmsd 2.96397e+02 -6.37073e+01 1.93662e-04 DD step 33320499 load imb.: force 23.6% Step Time Lambda 33320500 666410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08672e+03 1.21095e+04 4.30280e+01 5.87701e+01 -9.10265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45665e+04 -1.51834e+04 -1.25478e+05 3.10196e+04 -9.44588e+04 Temperature Pressure (bar) Constr. rmsd 2.96718e+02 2.80608e+01 1.98242e-04 DD step 33320999 load imb.: force 19.4% Step Time Lambda 33321000 666420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21413e+03 1.23998e+04 1.99577e+01 6.66435e+01 -9.13143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49265e+04 -1.52602e+04 -1.25801e+05 3.10486e+04 -9.47520e+04 Temperature Pressure (bar) Constr. rmsd 2.96995e+02 -6.01500e+01 1.85189e-04 DD step 33321499 load imb.: force 20.8% Step Time Lambda 33321500 666430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15671e+03 1.22074e+04 3.82031e+01 4.72699e+01 -9.11039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48044e+04 -1.53081e+04 -1.25767e+05 3.08649e+04 -9.49019e+04 Temperature Pressure (bar) Constr. rmsd 2.95237e+02 -4.11836e+00 1.88759e-04 DD step 33321999 load imb.: force 20.6% Step Time Lambda 33322000 666440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23026e+03 1.24772e+04 2.68489e+01 6.61469e+01 -9.14706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48627e+04 -1.54458e+04 -1.25979e+05 3.15116e+04 -9.44671e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 2.23011e+01 1.95764e-04 DD step 33322499 load imb.: force 20.0% Step Time Lambda 33322500 666450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02944e+03 1.21459e+04 2.97107e+01 6.46387e+01 -9.07497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49382e+04 -1.50424e+04 -1.25461e+05 3.18049e+04 -9.36556e+04 Temperature Pressure (bar) Constr. rmsd 3.04230e+02 -1.05338e+00 2.00997e-04 DD step 33322999 load imb.: force 20.9% Step Time Lambda 33323000 666460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12563e+03 1.21031e+04 2.77818e+01 6.19825e+01 -9.16720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38762e+04 -1.52177e+04 -1.25447e+05 3.17207e+04 -9.37267e+04 Temperature Pressure (bar) Constr. rmsd 3.03424e+02 -1.51038e+01 2.04944e-04 DD step 33323499 load imb.: force 19.5% Step Time Lambda 33323500 666470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04879e+03 1.21148e+04 2.44913e+01 6.75327e+01 -9.11265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41836e+04 -1.50636e+04 -1.25118e+05 3.14629e+04 -9.36552e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 2.23276e-01 1.98052e-04 DD step 33323999 load imb.: force 17.6% Step Time Lambda 33324000 666480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94450e+03 1.21842e+04 2.92420e+01 5.76742e+01 -9.15322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40917e+04 -1.51985e+04 -1.25607e+05 3.15625e+04 -9.40443e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 -1.48404e+01 1.96104e-04 DD step 33324499 load imb.: force 19.0% Step Time Lambda 33324500 666490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07632e+03 1.22713e+04 3.62509e+01 5.72789e+01 -9.05137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51523e+04 -1.53185e+04 -1.25543e+05 3.14370e+04 -9.41063e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 5.86389e+01 1.95669e-04 DD step 33324999 load imb.: force 18.9% Step Time Lambda 33325000 666500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14173e+03 1.21726e+04 3.94335e+01 6.23095e+01 -9.12247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43029e+04 -1.52511e+04 -1.25363e+05 3.14299e+04 -9.39327e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 3.61623e+00 1.88582e-04 DD step 33325499 load imb.: force 20.1% Step Time Lambda 33325500 666510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16244e+03 1.22421e+04 3.18662e+01 8.71626e+01 -9.08877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52797e+04 -1.52526e+04 -1.25896e+05 3.14127e+04 -9.44836e+04 Temperature Pressure (bar) Constr. rmsd 3.00478e+02 -4.37710e+01 1.95746e-04 DD step 33325999 load imb.: force 19.1% Step Time Lambda 33326000 666520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02234e+03 1.22253e+04 4.36230e+01 6.74983e+01 -9.08285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44014e+04 -1.52997e+04 -1.25171e+05 3.18023e+04 -9.33685e+04 Temperature Pressure (bar) Constr. rmsd 3.04205e+02 -4.18080e+01 1.99908e-04 DD step 33326499 load imb.: force 16.9% Step Time Lambda 33326500 666530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88909e+03 1.21539e+04 5.49881e+01 4.65340e+01 -9.09849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42899e+04 -1.52151e+04 -1.25345e+05 3.15166e+04 -9.38288e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 -8.54835e+01 1.96504e-04 DD step 33326999 load imb.: force 24.6% Step Time Lambda 33327000 666540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02687e+03 1.22500e+04 4.18813e+01 5.53304e+01 -9.09113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53726e+04 -1.52428e+04 -1.26153e+05 3.13965e+04 -9.47561e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 2.08593e+01 2.05234e-04 DD step 33327499 load imb.: force 19.0% Step Time Lambda 33327500 666550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98528e+03 1.21056e+04 3.29292e+01 6.43414e+01 -9.11706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45792e+04 -1.51336e+04 -1.25695e+05 3.18694e+04 -9.38259e+04 Temperature Pressure (bar) Constr. rmsd 3.04846e+02 5.12964e+01 2.06575e-04 DD step 33327999 load imb.: force 18.9% Step Time Lambda 33328000 666560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14212e+03 1.22823e+04 3.23385e+01 6.02299e+01 -9.10017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49283e+04 -1.54169e+04 -1.25830e+05 3.12925e+04 -9.45375e+04 Temperature Pressure (bar) Constr. rmsd 2.99328e+02 8.07051e+01 2.06998e-04 DD step 33328499 load imb.: force 26.9% Step Time Lambda 33328500 666570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89147e+03 1.24084e+04 3.14645e+01 6.32226e+01 -9.13380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51949e+04 -1.52572e+04 -1.26396e+05 3.16914e+04 -9.47042e+04 Temperature Pressure (bar) Constr. rmsd 3.03143e+02 8.80053e+01 2.03557e-04 DD step 33328999 load imb.: force 17.0% Step Time Lambda 33329000 666580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96203e+03 1.23320e+04 2.44428e+01 5.84532e+01 -9.09578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44390e+04 -1.52378e+04 -1.25258e+05 3.12105e+04 -9.40473e+04 Temperature Pressure (bar) Constr. rmsd 2.98543e+02 -4.00060e+01 2.06560e-04 DD step 33329499 load imb.: force 21.8% Step Time Lambda 33329500 666590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01856e+03 1.23040e+04 3.32987e+01 7.03356e+01 -9.09904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47594e+04 -1.53204e+04 -1.25644e+05 3.14043e+04 -9.42396e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 -1.45953e+01 1.80347e-04 DD step 33329999 load imb.: force 17.7% Step Time Lambda 33330000 666600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00523e+03 1.23432e+04 3.56897e+01 5.43991e+01 -9.11663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50138e+04 -1.52943e+04 -1.26036e+05 3.16588e+04 -9.43771e+04 Temperature Pressure (bar) Constr. rmsd 3.02832e+02 -4.85689e+00 1.98464e-04 DD step 33330499 load imb.: force 18.0% Step Time Lambda 33330500 666610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21738e+03 1.22580e+04 3.05463e+01 5.88904e+01 -9.13268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53155e+04 -1.54036e+04 -1.26481e+05 3.15402e+04 -9.49409e+04 Temperature Pressure (bar) Constr. rmsd 3.01698e+02 1.78985e+01 2.02881e-04 DD step 33330999 load imb.: force 19.8% Step Time Lambda 33331000 666620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18936e+03 1.22810e+04 2.20029e+01 6.05784e+01 -9.15520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44728e+04 -1.52840e+04 -1.25756e+05 3.11402e+04 -9.46157e+04 Temperature Pressure (bar) Constr. rmsd 2.97871e+02 -2.75315e+01 1.91371e-04 DD step 33331499 load imb.: force 18.2% Step Time Lambda 33331500 666630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07732e+03 1.21168e+04 2.32764e+01 8.55384e+01 -9.12540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43383e+04 -1.51822e+04 -1.25472e+05 3.11392e+04 -9.43324e+04 Temperature Pressure (bar) Constr. rmsd 2.97862e+02 7.90132e+00 1.85045e-04 DD step 33331999 load imb.: force 21.3% Step Time Lambda 33332000 666640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97485e+03 1.24247e+04 4.75665e+01 5.03948e+01 -9.11633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46555e+04 -1.53229e+04 -1.25644e+05 3.10778e+04 -9.45664e+04 Temperature Pressure (bar) Constr. rmsd 2.97275e+02 -1.42294e+02 1.94692e-04 DD step 33332499 load imb.: force 23.3% Step Time Lambda 33332500 666650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33334e+03 1.21319e+04 2.39284e+01 5.43111e+01 -9.15873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47452e+04 -1.52802e+04 -1.26069e+05 3.16594e+04 -9.44100e+04 Temperature Pressure (bar) Constr. rmsd 3.02837e+02 1.88179e+01 1.91917e-04 DD step 33332999 load imb.: force 18.9% Step Time Lambda 33333000 666660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06899e+03 1.25868e+04 3.11029e+01 7.89751e+01 -9.08404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53086e+04 -1.54102e+04 -1.25793e+05 3.18231e+04 -9.39702e+04 Temperature Pressure (bar) Constr. rmsd 3.04404e+02 -2.86045e+01 1.96393e-04 DD step 33333499 load imb.: force 21.4% Step Time Lambda 33333500 666670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95092e+03 1.24129e+04 1.36779e+01 7.81484e+01 -9.07727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50519e+04 -1.52493e+04 -1.25618e+05 3.14948e+04 -9.41234e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 8.73273e-01 1.97415e-04 DD step 33333999 load imb.: force 18.7% Step Time Lambda 33334000 666680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01929e+03 1.22299e+04 3.41607e+01 5.22345e+01 -9.13034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44067e+04 -1.51502e+04 -1.25525e+05 3.15717e+04 -9.39530e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 -1.87008e+00 2.01144e-04 DD step 33334499 load imb.: force 25.5% Step Time Lambda 33334500 666690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14738e+03 1.22757e+04 3.37755e+01 6.32674e+01 -9.14630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53750e+04 -1.53446e+04 -1.26662e+05 3.14858e+04 -9.51766e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 4.12900e+01 1.94789e-04 DD step 33334999 load imb.: force 20.6% Step Time Lambda 33335000 666700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98993e+03 1.25235e+04 1.81436e+01 7.98456e+01 -9.15541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46937e+04 -1.53015e+04 -1.25938e+05 3.13301e+04 -9.46079e+04 Temperature Pressure (bar) Constr. rmsd 2.99688e+02 -3.15995e+01 2.05036e-04 DD step 33335499 load imb.: force 21.5% Step Time Lambda 33335500 666710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12722e+03 1.24691e+04 3.33722e+01 4.87040e+01 -9.12464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58986e+04 -1.54942e+04 -1.26961e+05 3.16626e+04 -9.52982e+04 Temperature Pressure (bar) Constr. rmsd 3.02868e+02 3.96832e+01 1.99631e-04 DD step 33335999 load imb.: force 21.5% Step Time Lambda 33336000 666720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98169e+03 1.23096e+04 4.35799e+01 4.44340e+01 -9.03643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49899e+04 -1.53022e+04 -1.25277e+05 3.14973e+04 -9.37797e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 7.40079e+01 1.89141e-04 DD step 33336499 load imb.: force 22.9% Step Time Lambda 33336500 666730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04345e+03 1.23795e+04 3.03234e+01 4.61439e+01 -9.11709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49208e+04 -1.53374e+04 -1.25930e+05 3.16091e+04 -9.43207e+04 Temperature Pressure (bar) Constr. rmsd 3.02356e+02 -4.42903e+01 2.04008e-04 DD step 33336999 load imb.: force 20.5% Step Time Lambda 33337000 666740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00210e+03 1.23967e+04 3.89230e+01 6.27561e+01 -9.17576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49953e+04 -1.53761e+04 -1.26629e+05 3.11832e+04 -9.54454e+04 Temperature Pressure (bar) Constr. rmsd 2.98282e+02 -7.69151e+01 2.00195e-04 DD step 33337499 load imb.: force 19.0% Step Time Lambda 33337500 666750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97519e+03 1.23290e+04 5.75526e+01 5.79026e+01 -9.12868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48600e+04 -1.53031e+04 -1.26030e+05 3.17246e+04 -9.43057e+04 Temperature Pressure (bar) Constr. rmsd 3.03461e+02 -3.38439e+01 1.95621e-04 DD step 33337999 load imb.: force 18.8% Step Time Lambda 33338000 666760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09433e+03 1.21931e+04 4.06648e+01 7.09551e+01 -9.11892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43738e+04 -1.52135e+04 -1.25377e+05 3.12466e+04 -9.41309e+04 Temperature Pressure (bar) Constr. rmsd 2.98889e+02 5.72130e+01 1.94226e-04 DD step 33338499 load imb.: force 18.1% Step Time Lambda 33338500 666770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11254e+03 1.24323e+04 4.56448e+01 5.87366e+01 -9.08680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49004e+04 -1.51362e+04 -1.25255e+05 3.13962e+04 -9.38591e+04 Temperature Pressure (bar) Constr. rmsd 3.00320e+02 -5.60654e+00 2.05138e-04 DD step 33338999 load imb.: force 19.8% Step Time Lambda 33339000 666780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05556e+03 1.22640e+04 3.83860e+01 5.65189e+01 -9.09778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52494e+04 -1.52080e+04 -1.26021e+05 3.12777e+04 -9.47430e+04 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 3.76052e+01 1.95948e-04 DD step 33339499 load imb.: force 21.9% Step Time Lambda 33339500 666790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90268e+03 1.19954e+04 3.13903e+01 7.52488e+01 -9.10057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47168e+04 -1.50711e+04 -1.25789e+05 3.13297e+04 -9.44590e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 -2.67969e+01 2.00269e-04 DD step 33339999 load imb.: force 23.7% Step Time Lambda 33340000 666800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94448e+03 1.23251e+04 3.31839e+01 6.24380e+01 -9.08700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46778e+04 -1.52700e+04 -1.25453e+05 3.11429e+04 -9.43097e+04 Temperature Pressure (bar) Constr. rmsd 2.97897e+02 6.04193e+01 2.06175e-04 DD step 33340499 load imb.: force 19.1% Step Time Lambda 33340500 666810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02570e+03 1.22795e+04 3.41621e+01 7.06581e+01 -9.07746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52461e+04 -1.51641e+04 -1.25775e+05 3.13392e+04 -9.44355e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 -2.57748e+01 2.09467e-04 DD step 33340999 load imb.: force 25.1% Step Time Lambda 33341000 666820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12788e+03 1.22573e+04 4.11804e+01 7.77758e+01 -9.14741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51782e+04 -1.52746e+04 -1.26423e+05 3.16353e+04 -9.47875e+04 Temperature Pressure (bar) Constr. rmsd 3.02607e+02 -3.52766e+01 1.90705e-04 DD step 33341499 load imb.: force 18.1% Step Time Lambda 33341500 666830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16713e+03 1.21384e+04 3.06933e+01 5.86523e+01 -9.12027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46651e+04 -1.52655e+04 -1.25738e+05 3.11989e+04 -9.45395e+04 Temperature Pressure (bar) Constr. rmsd 2.98433e+02 -6.42617e+01 1.96884e-04 DD step 33341999 load imb.: force 21.7% Step Time Lambda 33342000 666840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28843e+03 1.22649e+04 5.32528e+01 6.44338e+01 -9.14036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39805e+04 -1.54391e+04 -1.25152e+05 3.13968e+04 -9.37554e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 -8.56363e+01 2.10208e-04 DD step 33342499 load imb.: force 19.9% Step Time Lambda 33342500 666850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86739e+03 1.22204e+04 4.16389e+01 7.85663e+01 -9.05720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48277e+04 -1.51227e+04 -1.25314e+05 3.14178e+04 -9.38966e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 7.63510e+00 1.98044e-04 DD step 33342999 load imb.: force 21.1% Step Time Lambda 33343000 666860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01837e+03 1.21895e+04 4.67567e+01 5.09469e+01 -9.10329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49381e+04 -1.52327e+04 -1.25898e+05 3.13743e+04 -9.45238e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 -4.34856e+00 2.07977e-04 DD step 33343499 load imb.: force 20.0% Step Time Lambda 33343500 666870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19734e+03 1.22274e+04 2.71869e+01 7.54770e+01 -9.09358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53108e+04 -1.53858e+04 -1.26105e+05 3.14906e+04 -9.46143e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 1.89903e+01 2.01532e-04 DD step 33343999 load imb.: force 18.7% Step Time Lambda 33344000 666880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02313e+03 1.23317e+04 3.45315e+01 7.19797e+01 -9.07579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50902e+04 -1.53171e+04 -1.25704e+05 3.15735e+04 -9.41304e+04 Temperature Pressure (bar) Constr. rmsd 3.02016e+02 3.27160e+01 1.95788e-04 DD step 33344499 load imb.: force 21.5% Step Time Lambda 33344500 666890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83098e+03 1.21850e+04 3.30626e+01 4.89092e+01 -9.08779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47786e+04 -1.52322e+04 -1.25791e+05 3.15513e+04 -9.42395e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 2.70429e+01 1.96136e-04 DD step 33344999 load imb.: force 22.8% Step Time Lambda 33345000 666900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95742e+03 1.22418e+04 5.68832e+01 8.94497e+01 -9.10192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45947e+04 -1.51671e+04 -1.25436e+05 3.12695e+04 -9.41660e+04 Temperature Pressure (bar) Constr. rmsd 2.99108e+02 -1.99802e+01 1.93162e-04 DD step 33345499 load imb.: force 21.9% Step Time Lambda 33345500 666910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03204e+03 1.24581e+04 7.32079e+01 8.47901e+01 -9.02617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53489e+04 -1.51149e+04 -1.25077e+05 3.16613e+04 -9.34160e+04 Temperature Pressure (bar) Constr. rmsd 3.02856e+02 1.44066e+01 2.06655e-04 DD step 33345999 load imb.: force 19.6% Step Time Lambda 33346000 666920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92065e+03 1.24015e+04 3.01494e+01 8.15791e+01 -9.14028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53620e+04 -1.51607e+04 -1.26492e+05 3.15142e+04 -9.49774e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 5.14167e+00 1.97438e-04 DD step 33346499 load imb.: force 19.0% Step Time Lambda 33346500 666930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10084e+03 1.22862e+04 4.68353e+01 3.79946e+01 -9.15460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48740e+04 -1.52497e+04 -1.26198e+05 3.13209e+04 -9.48769e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 -6.76641e+01 1.80788e-04 DD step 33346999 load imb.: force 23.3% Step Time Lambda 33347000 666940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95287e+03 1.22105e+04 4.53012e+01 6.71105e+01 -9.12566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51871e+04 -1.52624e+04 -1.26430e+05 3.15400e+04 -9.48904e+04 Temperature Pressure (bar) Constr. rmsd 3.01696e+02 -2.13518e+01 1.97748e-04 DD step 33347499 load imb.: force 19.3% Step Time Lambda 33347500 666950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22124e+03 1.22006e+04 5.05476e+01 4.03234e+01 -9.08297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47087e+04 -1.52056e+04 -1.25231e+05 3.09649e+04 -9.42664e+04 Temperature Pressure (bar) Constr. rmsd 2.96194e+02 6.27845e+01 1.82854e-04 DD step 33347999 load imb.: force 21.0% Step Time Lambda 33348000 666960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95205e+03 1.21890e+04 2.77697e+01 5.72019e+01 -9.10759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46528e+04 -1.52974e+04 -1.25800e+05 3.11082e+04 -9.46919e+04 Temperature Pressure (bar) Constr. rmsd 2.97566e+02 -3.65233e+01 1.92730e-04 DD step 33348499 load imb.: force 24.6% Step Time Lambda 33348500 666970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90785e+03 1.24205e+04 4.55160e+01 6.87224e+01 -9.06935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53643e+04 -1.52665e+04 -1.25882e+05 3.14449e+04 -9.44368e+04 Temperature Pressure (bar) Constr. rmsd 3.00786e+02 2.07774e+01 1.96102e-04 DD step 33348999 load imb.: force 19.4% Step Time Lambda 33349000 666980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12188e+03 1.24633e+04 3.68423e+01 7.28937e+01 -9.08699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55230e+04 -1.53611e+04 -1.26059e+05 3.11884e+04 -9.48708e+04 Temperature Pressure (bar) Constr. rmsd 2.98333e+02 4.00633e+01 1.97482e-04 DD step 33349499 load imb.: force 20.8% Step Time Lambda 33349500 666990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95711e+03 1.21680e+04 3.96103e+01 6.84920e+01 -9.09857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45853e+04 -1.51636e+04 -1.25501e+05 3.19286e+04 -9.35727e+04 Temperature Pressure (bar) Constr. rmsd 3.05413e+02 5.61876e+00 1.90007e-04 DD step 33349999 load imb.: force 22.2% Step Time Lambda 33350000 667000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29440e+03 1.22128e+04 4.03412e+01 6.62831e+01 -9.15642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49605e+04 -1.53684e+04 -1.26279e+05 3.17288e+04 -9.45504e+04 Temperature Pressure (bar) Constr. rmsd 3.03501e+02 -1.42330e+01 1.87458e-04 DD step 33350499 load imb.: force 21.5% Step Time Lambda 33350500 667010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98058e+03 1.22502e+04 4.29539e+01 7.37273e+01 -9.12318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47271e+04 -1.51746e+04 -1.25786e+05 3.12324e+04 -9.45536e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 1.39411e+01 1.95093e-04 DD step 33350999 load imb.: force 21.0% Step Time Lambda 33351000 667020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86251e+03 1.22733e+04 4.83429e+01 6.70377e+01 -9.12206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42416e+04 -1.51218e+04 -1.25333e+05 3.13485e+04 -9.39843e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 1.84165e+01 1.81735e-04 DD step 33351499 load imb.: force 19.3% Step Time Lambda 33351500 667030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98191e+03 1.24835e+04 3.71077e+01 5.50582e+01 -9.14920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45826e+04 -1.53065e+04 -1.25824e+05 3.17301e+04 -9.40935e+04 Temperature Pressure (bar) Constr. rmsd 3.03514e+02 -1.13399e+01 2.07315e-04 DD step 33351999 load imb.: force 20.6% Step Time Lambda 33352000 667040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13583e+03 1.21213e+04 2.97013e+01 4.93673e+01 -9.12831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49140e+04 -1.52772e+04 -1.26138e+05 3.14159e+04 -9.47220e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 -3.26105e+01 1.97681e-04 DD step 33352499 load imb.: force 19.1% Step Time Lambda 33352500 667050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11069e+03 1.21081e+04 4.82042e+01 6.62986e+01 -9.11284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50867e+04 -1.52319e+04 -1.26114e+05 3.16049e+04 -9.45088e+04 Temperature Pressure (bar) Constr. rmsd 3.02317e+02 6.93266e+01 1.91684e-04 DD step 33352999 load imb.: force 17.2% Step Time Lambda 33353000 667060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18621e+03 1.20821e+04 3.26788e+01 5.57616e+01 -9.05630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46370e+04 -1.51525e+04 -1.24996e+05 3.16342e+04 -9.33616e+04 Temperature Pressure (bar) Constr. rmsd 3.02596e+02 7.45544e+01 1.99405e-04 DD step 33353499 load imb.: force 17.6% Step Time Lambda 33353500 667070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23811e+03 1.23053e+04 2.52484e+01 8.56351e+01 -9.10347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50030e+04 -1.53498e+04 -1.25733e+05 3.12218e+04 -9.45115e+04 Temperature Pressure (bar) Constr. rmsd 2.98651e+02 4.84587e+01 1.91401e-04 DD step 33353999 load imb.: force 24.1% Step Time Lambda 33354000 667080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11818e+03 1.19537e+04 3.53958e+01 3.47239e+01 -9.12980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39144e+04 -1.50053e+04 -1.25076e+05 3.15925e+04 -9.34832e+04 Temperature Pressure (bar) Constr. rmsd 3.02197e+02 -2.60861e+01 2.12173e-04 DD step 33354499 load imb.: force 17.8% Step Time Lambda 33354500 667090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21787e+03 1.21821e+04 3.57766e+01 8.24134e+01 -9.06664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48080e+04 -1.53366e+04 -1.25293e+05 3.15638e+04 -9.37290e+04 Temperature Pressure (bar) Constr. rmsd 3.01923e+02 1.02941e+02 1.97445e-04 DD step 33354999 load imb.: force 19.6% Step Time Lambda 33355000 667100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07948e+03 1.20651e+04 3.65052e+01 5.32453e+01 -9.09750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51402e+04 -1.51670e+04 -1.26048e+05 3.14181e+04 -9.46297e+04 Temperature Pressure (bar) Constr. rmsd 3.00530e+02 6.32794e+01 1.92213e-04 DD step 33355499 load imb.: force 23.8% Step Time Lambda 33355500 667110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11718e+03 1.23371e+04 3.87479e+01 7.19658e+01 -9.12076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47640e+04 -1.53135e+04 -1.25720e+05 3.15892e+04 -9.41308e+04 Temperature Pressure (bar) Constr. rmsd 3.02166e+02 5.54958e+00 2.10463e-04 DD step 33355999 load imb.: force 19.0% Step Time Lambda 33356000 667120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95848e+03 1.25229e+04 4.17398e+01 8.31265e+01 -9.15320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54821e+04 -1.54563e+04 -1.26864e+05 3.13448e+04 -9.55193e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 -1.67343e+02 1.98530e-04 DD step 33356499 load imb.: force 19.8% Step Time Lambda 33356500 667130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89932e+03 1.21856e+04 2.55146e+01 5.95075e+01 -9.08434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52019e+04 -1.52065e+04 -1.26082e+05 3.13850e+04 -9.46968e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 -3.09519e+00 1.93641e-04 DD step 33356999 load imb.: force 16.9% Step Time Lambda 33357000 667140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32040e+03 1.23865e+04 4.17280e+01 7.24622e+01 -9.10162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49900e+04 -1.53714e+04 -1.25557e+05 3.12534e+04 -9.43031e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 6.82487e+01 1.92480e-04 DD step 33357499 load imb.: force 18.9% Step Time Lambda 33357500 667150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97220e+03 1.24790e+04 3.69663e+01 5.67785e+01 -9.16395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47861e+04 -1.52891e+04 -1.26170e+05 3.17754e+04 -9.43944e+04 Temperature Pressure (bar) Constr. rmsd 3.03947e+02 -5.27415e+01 2.09212e-04 DD step 33357999 load imb.: force 22.0% Step Time Lambda 33358000 667160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18803e+03 1.21492e+04 2.01469e+01 8.35930e+01 -9.09039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52578e+04 -1.53068e+04 -1.26028e+05 3.10330e+04 -9.49946e+04 Temperature Pressure (bar) Constr. rmsd 2.96846e+02 7.98329e+01 1.96023e-04 DD step 33358499 load imb.: force 19.1% Step Time Lambda 33358500 667170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96474e+03 1.21680e+04 4.75411e+01 4.88547e+01 -9.05569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48285e+04 -1.51645e+04 -1.25321e+05 3.13051e+04 -9.40156e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 2.95691e+01 1.91013e-04 DD step 33358999 load imb.: force 17.6% Step Time Lambda 33359000 667180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23325e+03 1.25759e+04 5.09532e+01 5.13520e+01 -9.10444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55199e+04 -1.52634e+04 -1.25916e+05 3.15222e+04 -9.43941e+04 Temperature Pressure (bar) Constr. rmsd 3.01525e+02 -6.36908e-01 1.90401e-04 DD step 33359499 load imb.: force 20.1% Step Time Lambda 33359500 667190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01346e+03 1.22382e+04 4.59189e+01 7.92122e+01 -9.09366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45895e+04 -1.51438e+04 -1.25293e+05 3.16512e+04 -9.36418e+04 Temperature Pressure (bar) Constr. rmsd 3.02759e+02 -5.45885e+01 1.89550e-04 DD step 33359999 load imb.: force 24.2% Step Time Lambda 33360000 667200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22118e+03 1.21424e+04 3.32825e+01 5.66018e+01 -9.09731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42909e+04 -1.52761e+04 -1.25087e+05 3.15129e+04 -9.35739e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 4.34953e+00 1.90704e-04 DD step 33360499 load imb.: force 20.1% Step Time Lambda 33360500 667210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20783e+03 1.21738e+04 4.91388e+01 6.31937e+01 -9.12778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49382e+04 -1.52017e+04 -1.25924e+05 3.10175e+04 -9.49062e+04 Temperature Pressure (bar) Constr. rmsd 2.96698e+02 -2.97060e+01 1.87029e-04 DD step 33360999 load imb.: force 20.0% Step Time Lambda 33361000 667220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01581e+03 1.21540e+04 3.18400e+01 5.32268e+01 -9.11817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46413e+04 -1.51946e+04 -1.25763e+05 3.16388e+04 -9.41240e+04 Temperature Pressure (bar) Constr. rmsd 3.02640e+02 3.45296e+01 1.94432e-04 DD step 33361499 load imb.: force 19.9% Step Time Lambda 33361500 667230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17734e+03 1.21615e+04 5.14993e+01 6.46683e+01 -9.07443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52534e+04 -1.53256e+04 -1.25868e+05 3.14017e+04 -9.44667e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 6.50580e+01 1.91260e-04 DD step 33361999 load imb.: force 25.4% Step Time Lambda 33362000 667240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84961e+03 1.18781e+04 2.82381e+01 6.81923e+01 -9.13184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45441e+04 -1.49658e+04 -1.26004e+05 3.11752e+04 -9.48290e+04 Temperature Pressure (bar) Constr. rmsd 2.98206e+02 6.91190e+01 1.87902e-04 DD step 33362499 load imb.: force 22.6% Step Time Lambda 33362500 667250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05782e+03 1.22977e+04 5.70379e+01 5.73080e+01 -9.13184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47597e+04 -1.52947e+04 -1.25903e+05 3.17096e+04 -9.41934e+04 Temperature Pressure (bar) Constr. rmsd 3.03318e+02 1.29804e+01 2.06406e-04 DD step 33362999 load imb.: force 18.3% Step Time Lambda 33363000 667260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12006e+03 1.23433e+04 5.09954e+01 7.42383e+01 -9.07570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52208e+04 -1.53215e+04 -1.25711e+05 3.14319e+04 -9.42789e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 -4.76739e+00 1.87939e-04 DD step 33363499 load imb.: force 22.1% Step Time Lambda 33363500 667270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09237e+03 1.22373e+04 3.30698e+01 6.89188e+01 -9.13355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43419e+04 -1.52505e+04 -1.25496e+05 3.11407e+04 -9.43555e+04 Temperature Pressure (bar) Constr. rmsd 2.97876e+02 8.69600e+01 2.01344e-04 DD step 33363999 load imb.: force 17.7% Step Time Lambda 33364000 667280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01013e+03 1.21864e+04 3.80385e+01 4.47321e+01 -9.08280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53628e+04 -1.51888e+04 -1.26100e+05 3.15981e+04 -9.45022e+04 Temperature Pressure (bar) Constr. rmsd 3.02251e+02 1.20403e+01 2.06607e-04 DD step 33364499 load imb.: force 27.6% Step Time Lambda 33364500 667290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15067e+03 1.23140e+04 4.28296e+01 6.31052e+01 -9.17470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49036e+04 -1.52432e+04 -1.26323e+05 3.16918e+04 -9.46315e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 -1.28808e+01 2.00650e-04 DD step 33364999 load imb.: force 19.9% Step Time Lambda 33365000 667300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93866e+03 1.22506e+04 5.55347e+01 4.11786e+01 -9.08898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49703e+04 -1.53664e+04 -1.25941e+05 3.14742e+04 -9.44663e+04 Temperature Pressure (bar) Constr. rmsd 3.01066e+02 -4.36767e+01 2.07023e-04 DD step 33365499 load imb.: force 20.4% Step Time Lambda 33365500 667310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02442e+03 1.22022e+04 3.54044e+01 4.99139e+01 -9.12756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52754e+04 -1.52636e+04 -1.26503e+05 3.18352e+04 -9.46675e+04 Temperature Pressure (bar) Constr. rmsd 3.04519e+02 1.05860e+01 2.05698e-04 DD step 33365999 load imb.: force 21.8% Step Time Lambda 33366000 667320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23481e+03 1.22969e+04 1.96256e+01 8.53012e+01 -9.10363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49466e+04 -1.53687e+04 -1.25715e+05 3.16107e+04 -9.41043e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 -3.34179e+01 1.95244e-04 DD step 33366499 load imb.: force 17.8% Step Time Lambda 33366500 667330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95308e+03 1.21866e+04 2.44720e+01 6.82927e+01 -9.19161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49070e+04 -1.53112e+04 -1.26902e+05 3.13242e+04 -9.55776e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 1.07481e+02 1.98323e-04 DD step 33366999 load imb.: force 21.7% Step Time Lambda 33367000 667340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91575e+03 1.21195e+04 2.54851e+01 5.91656e+01 -9.12370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48407e+04 -1.52218e+04 -1.26180e+05 3.15204e+04 -9.46592e+04 Temperature Pressure (bar) Constr. rmsd 3.01508e+02 7.50751e+01 1.97901e-04 DD step 33367499 load imb.: force 25.4% Step Time Lambda 33367500 667350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82674e+03 1.23366e+04 2.66573e+01 5.95333e+01 -9.10140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48178e+04 -1.52651e+04 -1.25847e+05 3.15157e+04 -9.43318e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 -1.01108e+02 1.98883e-04 DD step 33367999 load imb.: force 21.7% Step Time Lambda 33368000 667360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15151e+03 1.22375e+04 2.68408e+01 5.05664e+01 -9.08846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46639e+04 -1.52944e+04 -1.25377e+05 3.11795e+04 -9.41971e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 -4.55443e+00 1.92294e-04 DD step 33368499 load imb.: force 19.1% Step Time Lambda 33368500 667370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10890e+03 1.20686e+04 3.86339e+01 5.86541e+01 -9.09721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43660e+04 -1.50888e+04 -1.25152e+05 3.15649e+04 -9.35872e+04 Temperature Pressure (bar) Constr. rmsd 3.01934e+02 -5.45174e+01 1.96225e-04 DD step 33368999 load imb.: force 21.3% Step Time Lambda 33369000 667380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93060e+03 1.22918e+04 3.67817e+01 8.45479e+01 -9.10555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49123e+04 -1.51288e+04 -1.25753e+05 3.09962e+04 -9.47567e+04 Temperature Pressure (bar) Constr. rmsd 2.96493e+02 -6.46668e+00 2.03556e-04 DD step 33369499 load imb.: force 19.4% Step Time Lambda 33369500 667390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17350e+03 1.23827e+04 2.75008e+01 9.00167e+01 -9.13371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46504e+04 -1.53196e+04 -1.25633e+05 3.10177e+04 -9.46156e+04 Temperature Pressure (bar) Constr. rmsd 2.96699e+02 6.91365e+01 1.82559e-04 DD step 33369999 load imb.: force 19.6% Step Time Lambda 33370000 667400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18308e+03 1.23997e+04 4.46320e+01 8.32555e+01 -9.18430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51640e+04 -1.53089e+04 -1.26605e+05 3.12002e+04 -9.54049e+04 Temperature Pressure (bar) Constr. rmsd 2.98445e+02 3.90714e+01 1.87752e-04 Writing checkpoint, step 33370255 at Fri Nov 28 10:02:35 2014 DD step 33370499 load imb.: force 21.3% Step Time Lambda 33370500 667410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21598e+03 1.20404e+04 2.55306e+01 6.36436e+01 -9.15911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45760e+04 -1.52797e+04 -1.26101e+05 3.12191e+04 -9.48821e+04 Temperature Pressure (bar) Constr. rmsd 2.98626e+02 1.12168e+01 1.92462e-04 DD step 33370999 load imb.: force 20.5% Step Time Lambda 33371000 667420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14714e+03 1.24214e+04 3.03508e+01 6.50729e+01 -9.07698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47531e+04 -1.52590e+04 -1.25118e+05 3.16435e+04 -9.34744e+04 Temperature Pressure (bar) Constr. rmsd 3.02686e+02 -1.82471e+01 1.88197e-04 DD step 33371499 load imb.: force 19.9% Step Time Lambda 33371500 667430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10014e+03 1.22603e+04 3.21661e+01 4.77578e+01 -9.09041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52851e+04 -1.54179e+04 -1.26167e+05 3.14272e+04 -9.47396e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 -1.83410e+01 1.92163e-04 DD step 33371999 load imb.: force 18.3% Step Time Lambda 33372000 667440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15957e+03 1.23075e+04 3.15025e+01 7.85064e+01 -9.10225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52605e+04 -1.52892e+04 -1.25995e+05 3.15433e+04 -9.44518e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 7.81235e+01 1.94711e-04 DD step 33372499 load imb.: force 17.4% Step Time Lambda 33372500 667450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17165e+03 1.24001e+04 5.99754e+01 6.82838e+01 -9.11398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48984e+04 -1.54886e+04 -1.25827e+05 3.16012e+04 -9.42256e+04 Temperature Pressure (bar) Constr. rmsd 3.02281e+02 -8.90615e+01 2.09118e-04 DD step 33372999 load imb.: force 17.9% Step Time Lambda 33373000 667460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04195e+03 1.22900e+04 2.70145e+01 8.46738e+01 -9.10411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55052e+04 -1.53479e+04 -1.26451e+05 3.16393e+04 -9.48113e+04 Temperature Pressure (bar) Constr. rmsd 3.02646e+02 8.46490e+01 2.03306e-04 DD step 33373499 load imb.: force 20.2% Step Time Lambda 33373500 667470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13312e+03 1.23881e+04 2.02507e+01 6.94380e+01 -9.11336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55492e+04 -1.54081e+04 -1.26480e+05 3.10276e+04 -9.54524e+04 Temperature Pressure (bar) Constr. rmsd 2.96794e+02 7.97106e-02 1.95493e-04 DD step 33373999 load imb.: force 22.9% Step Time Lambda 33374000 667480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08858e+03 1.22233e+04 3.46571e+01 5.76210e+01 -9.14867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53391e+04 -1.52585e+04 -1.26680e+05 3.13067e+04 -9.53734e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 5.20827e+01 2.08042e-04 DD step 33374499 load imb.: force 19.0% Step Time Lambda 33374500 667490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03418e+03 1.20942e+04 2.51428e+01 8.03689e+01 -9.12782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47986e+04 -1.52398e+04 -1.26083e+05 3.12087e+04 -9.48740e+04 Temperature Pressure (bar) Constr. rmsd 2.98526e+02 7.42497e+01 1.93546e-04 DD step 33374999 load imb.: force 24.5% Step Time Lambda 33375000 667500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00928e+03 1.22123e+04 3.66537e+01 5.99212e+01 -9.11913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50161e+04 -1.52363e+04 -1.26126e+05 3.16109e+04 -9.45146e+04 Temperature Pressure (bar) Constr. rmsd 3.02374e+02 1.76379e+01 1.96161e-04 DD step 33375499 load imb.: force 20.1% Step Time Lambda 33375500 667510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89499e+03 1.25309e+04 2.54063e+01 5.79874e+01 -9.12006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53545e+04 -1.54264e+04 -1.26472e+05 3.12830e+04 -9.51892e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 -8.30448e+01 1.97988e-04 DD step 33375999 load imb.: force 24.9% Step Time Lambda 33376000 667520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84897e+03 1.24714e+04 2.60306e+01 8.24040e+01 -9.05281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51556e+04 -1.52990e+04 -1.25554e+05 3.14028e+04 -9.41510e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 5.26575e+01 2.12614e-04 DD step 33376499 load imb.: force 18.5% Step Time Lambda 33376500 667530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20405e+03 1.22383e+04 3.22850e+01 5.83082e+01 -9.13797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46005e+04 -1.51430e+04 -1.25590e+05 3.15171e+04 -9.40731e+04 Temperature Pressure (bar) Constr. rmsd 3.01477e+02 -6.09003e+01 1.90894e-04 DD step 33376999 load imb.: force 20.7% Step Time Lambda 33377000 667540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09586e+03 1.22691e+04 3.91509e+01 6.94583e+01 -9.08305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50129e+04 -1.53031e+04 -1.25673e+05 3.09553e+04 -9.47177e+04 Temperature Pressure (bar) Constr. rmsd 2.96102e+02 2.19437e+01 1.98138e-04 DD step 33377499 load imb.: force 18.5% Step Time Lambda 33377500 667550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86712e+03 1.22971e+04 2.78263e+01 5.27906e+01 -9.12911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49351e+04 -1.52939e+04 -1.26275e+05 3.14299e+04 -9.48454e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 1.53994e+01 1.88719e-04 DD step 33377999 load imb.: force 22.9% Step Time Lambda 33378000 667560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09224e+03 1.23402e+04 2.90344e+01 7.71397e+01 -9.16889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46601e+04 -1.53503e+04 -1.26161e+05 3.14498e+04 -9.47108e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 1.14879e+01 1.94712e-04 DD step 33378499 load imb.: force 23.7% Step Time Lambda 33378500 667570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14846e+03 1.20638e+04 3.26784e+01 6.47404e+01 -9.11290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44179e+04 -1.52812e+04 -1.25518e+05 3.11363e+04 -9.43821e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 -3.86944e+00 1.99091e-04 DD step 33378999 load imb.: force 20.2% Step Time Lambda 33379000 667580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24827e+03 1.20923e+04 3.00191e+01 9.14297e+01 -9.16852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48195e+04 -1.52677e+04 -1.26310e+05 3.12983e+04 -9.50121e+04 Temperature Pressure (bar) Constr. rmsd 2.99384e+02 3.58693e+01 1.95003e-04 DD step 33379499 load imb.: force 18.1% Step Time Lambda 33379500 667590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25129e+03 1.25704e+04 3.93276e+01 6.91726e+01 -9.12218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53709e+04 -1.54015e+04 -1.26064e+05 3.09609e+04 -9.51032e+04 Temperature Pressure (bar) Constr. rmsd 2.96156e+02 -6.00103e+01 1.93191e-04 DD step 33379999 load imb.: force 18.7% Step Time Lambda 33380000 667600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10820e+03 1.21186e+04 3.01513e+01 7.17974e+01 -9.19714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47163e+04 -1.52440e+04 -1.26603e+05 3.12658e+04 -9.53371e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 1.29433e+01 1.83348e-04 DD step 33380499 load imb.: force 20.4% Step Time Lambda 33380500 667610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14580e+03 1.20428e+04 2.95070e+01 6.18054e+01 -9.08571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48506e+04 -1.52235e+04 -1.25651e+05 3.11080e+04 -9.45433e+04 Temperature Pressure (bar) Constr. rmsd 2.97563e+02 -3.58523e+01 2.00412e-04 DD step 33380999 load imb.: force 21.7% Step Time Lambda 33381000 667620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97021e+03 1.22326e+04 2.65946e+01 8.26309e+01 -9.11659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46685e+04 -1.52766e+04 -1.25799e+05 3.10893e+04 -9.47096e+04 Temperature Pressure (bar) Constr. rmsd 2.97384e+02 -1.00491e+02 1.88546e-04 DD step 33381499 load imb.: force 19.2% Step Time Lambda 33381500 667630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28520e+03 1.20687e+04 2.42517e+01 5.71552e+01 -9.11989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49382e+04 -1.52253e+04 -1.25927e+05 3.16977e+04 -9.42294e+04 Temperature Pressure (bar) Constr. rmsd 3.03204e+02 4.98313e+01 2.00052e-04 DD step 33381999 load imb.: force 18.2% Step Time Lambda 33382000 667640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13163e+03 1.22543e+04 3.42879e+01 4.01844e+01 -9.17899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45707e+04 -1.52437e+04 -1.26144e+05 3.12141e+04 -9.49299e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 -4.48524e+01 1.93448e-04 DD step 33382499 load imb.: force 21.6% Step Time Lambda 33382500 667650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16141e+03 1.23350e+04 3.84750e+01 6.54023e+01 -9.12148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55327e+04 -1.54060e+04 -1.26553e+05 3.12600e+04 -9.52931e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 -1.43665e+02 1.89755e-04 DD step 33382999 load imb.: force 20.9% Step Time Lambda 33383000 667660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15609e+03 1.23663e+04 2.14703e+01 5.34879e+01 -9.07241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51681e+04 -1.53747e+04 -1.25670e+05 3.05190e+04 -9.51506e+04 Temperature Pressure (bar) Constr. rmsd 2.91929e+02 1.35329e+01 1.88075e-04 DD step 33383499 load imb.: force 25.4% Step Time Lambda 33383500 667670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00403e+03 1.21276e+04 4.07081e+01 4.48297e+01 -9.09371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51322e+04 -1.52747e+04 -1.26127e+05 3.11405e+04 -9.49864e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 -5.21027e+01 1.94417e-04 DD step 33383999 load imb.: force 22.5% Step Time Lambda 33384000 667680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11092e+03 1.22549e+04 5.38729e+01 8.46126e+01 -9.13657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46405e+04 -1.52895e+04 -1.25791e+05 3.19244e+04 -9.38670e+04 Temperature Pressure (bar) Constr. rmsd 3.05372e+02 -8.10439e-01 1.98004e-04 DD step 33384499 load imb.: force 19.8% Step Time Lambda 33384500 667690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97452e+03 1.24410e+04 2.84063e+01 5.63307e+01 -9.02756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49401e+04 -1.52100e+04 -1.24925e+05 3.10497e+04 -9.38757e+04 Temperature Pressure (bar) Constr. rmsd 2.97006e+02 3.94321e+00 1.96536e-04 DD step 33384999 load imb.: force 23.3% Step Time Lambda 33385000 667700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05030e+03 1.23728e+04 2.86177e+01 7.52407e+01 -9.08075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49400e+04 -1.52403e+04 -1.25461e+05 3.13332e+04 -9.41276e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 8.17646e+01 1.97156e-04 DD step 33385499 load imb.: force 17.8% Step Time Lambda 33385500 667710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06439e+03 1.23387e+04 4.06643e+01 8.28461e+01 -9.12332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49017e+04 -1.52830e+04 -1.25891e+05 3.18802e+04 -9.40112e+04 Temperature Pressure (bar) Constr. rmsd 3.04949e+02 1.20243e+01 1.98257e-04 DD step 33385999 load imb.: force 20.7% Step Time Lambda 33386000 667720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07058e+03 1.24608e+04 3.47541e+01 4.18225e+01 -9.13372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51646e+04 -1.53452e+04 -1.26239e+05 3.17937e+04 -9.44454e+04 Temperature Pressure (bar) Constr. rmsd 3.04122e+02 -5.85976e+01 1.98971e-04 DD step 33386499 load imb.: force 20.4% Step Time Lambda 33386500 667730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90680e+03 1.20956e+04 3.64072e+01 6.97673e+01 -9.14087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47636e+04 -1.51053e+04 -1.26169e+05 3.11926e+04 -9.49764e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 -3.56956e+01 1.93293e-04 DD step 33386999 load imb.: force 18.8% Step Time Lambda 33387000 667740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97243e+03 1.23180e+04 3.44347e+01 5.53400e+01 -9.11110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48258e+04 -1.51953e+04 -1.25752e+05 3.10309e+04 -9.47210e+04 Temperature Pressure (bar) Constr. rmsd 2.96825e+02 -6.91112e+01 1.95092e-04 DD step 33387499 load imb.: force 20.6% Step Time Lambda 33387500 667750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08015e+03 1.19951e+04 3.90902e+01 5.04570e+01 -9.12258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48293e+04 -1.52294e+04 -1.26120e+05 3.14489e+04 -9.46708e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 1.35932e+01 1.94412e-04 DD step 33387999 load imb.: force 20.1% Step Time Lambda 33388000 667760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06326e+03 1.22132e+04 4.12151e+01 9.17879e+01 -9.10359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50614e+04 -1.51953e+04 -1.25883e+05 3.11984e+04 -9.46847e+04 Temperature Pressure (bar) Constr. rmsd 2.98428e+02 1.97925e+01 1.84539e-04 DD step 33388499 load imb.: force 20.6% Step Time Lambda 33388500 667770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02606e+03 1.22826e+04 4.49865e+01 7.84479e+01 -9.11555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49033e+04 -1.51583e+04 -1.25785e+05 3.15754e+04 -9.42096e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 6.13846e+01 1.84075e-04 DD step 33388999 load imb.: force 21.6% Step Time Lambda 33389000 667780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22716e+03 1.22832e+04 4.69747e+01 7.75042e+01 -9.17377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44827e+04 -1.52761e+04 -1.25862e+05 3.14478e+04 -9.44138e+04 Temperature Pressure (bar) Constr. rmsd 3.00814e+02 -3.73617e+01 2.06632e-04 DD step 33389499 load imb.: force 17.7% Step Time Lambda 33389500 667790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99434e+03 1.23495e+04 3.11322e+01 7.87278e+01 -9.13011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48790e+04 -1.52266e+04 -1.25953e+05 3.11569e+04 -9.47961e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 -3.25159e+01 1.85518e-04 DD step 33389999 load imb.: force 22.4% Step Time Lambda 33390000 667800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99026e+03 1.20986e+04 6.11995e+01 4.31984e+01 -9.11845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49473e+04 -1.52756e+04 -1.26214e+05 3.13062e+04 -9.49079e+04 Temperature Pressure (bar) Constr. rmsd 2.99459e+02 4.43667e+01 1.97773e-04 DD step 33390499 load imb.: force 20.7% Step Time Lambda 33390500 667810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09669e+03 1.22736e+04 3.77970e+01 7.39777e+01 -9.13167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49066e+04 -1.53225e+04 -1.26064e+05 3.12430e+04 -9.48207e+04 Temperature Pressure (bar) Constr. rmsd 2.98854e+02 5.43811e+01 1.80913e-04 DD step 33390999 load imb.: force 22.9% Step Time Lambda 33391000 667820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21368e+03 1.23384e+04 3.79432e+01 7.93412e+01 -9.07713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50966e+04 -1.53546e+04 -1.25553e+05 3.09939e+04 -9.45593e+04 Temperature Pressure (bar) Constr. rmsd 2.96472e+02 -5.68548e+01 2.03815e-04 DD step 33391499 load imb.: force 21.1% Step Time Lambda 33391500 667830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10495e+03 1.22361e+04 4.65748e+01 6.59391e+01 -9.09925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51225e+04 -1.52676e+04 -1.25929e+05 3.09995e+04 -9.49294e+04 Temperature Pressure (bar) Constr. rmsd 2.96526e+02 -2.37961e+01 1.86779e-04 DD step 33391999 load imb.: force 19.3% Step Time Lambda 33392000 667840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90128e+03 1.21177e+04 3.72344e+01 7.89717e+01 -9.13065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49539e+04 -1.53035e+04 -1.26429e+05 3.15176e+04 -9.49111e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 -6.73107e+00 2.01836e-04 DD step 33392499 load imb.: force 19.7% Step Time Lambda 33392500 667850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11912e+03 1.22290e+04 3.52949e+01 6.35757e+01 -9.04302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51217e+04 -1.53386e+04 -1.25443e+05 3.10863e+04 -9.43572e+04 Temperature Pressure (bar) Constr. rmsd 2.97356e+02 8.09119e+01 1.87618e-04 DD step 33392999 load imb.: force 18.3% Step Time Lambda 33393000 667860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03732e+03 1.21291e+04 3.31988e+01 6.77544e+01 -9.13559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36439e+04 -1.51472e+04 -1.24880e+05 3.14134e+04 -9.34662e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 -5.31884e+01 1.88188e-04 DD step 33393499 load imb.: force 18.4% Step Time Lambda 33393500 667870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14432e+03 1.21390e+04 3.48682e+01 6.62507e+01 -9.06850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47257e+04 -1.51543e+04 -1.25181e+05 3.15588e+04 -9.36218e+04 Temperature Pressure (bar) Constr. rmsd 3.01875e+02 -3.33853e+01 1.89577e-04 DD step 33393999 load imb.: force 27.7% Step Time Lambda 33394000 667880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99814e+03 1.20090e+04 4.45667e+01 5.16958e+01 -9.10911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43386e+04 -1.51861e+04 -1.25512e+05 3.19148e+04 -9.35975e+04 Temperature Pressure (bar) Constr. rmsd 3.05281e+02 7.44837e+01 1.99014e-04 DD step 33394499 load imb.: force 17.5% Step Time Lambda 33394500 667890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11188e+03 1.21419e+04 3.85919e+01 5.56955e+01 -9.13193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44457e+04 -1.52226e+04 -1.25640e+05 3.12474e+04 -9.43922e+04 Temperature Pressure (bar) Constr. rmsd 2.98897e+02 -5.16012e+01 1.90227e-04 DD step 33394999 load imb.: force 21.3% Step Time Lambda 33395000 667900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11078e+03 1.23298e+04 4.49732e+01 7.29760e+01 -9.06158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51413e+04 -1.53826e+04 -1.25581e+05 3.18255e+04 -9.37558e+04 Temperature Pressure (bar) Constr. rmsd 3.04426e+02 -1.10553e+02 2.07418e-04 DD step 33395499 load imb.: force 21.0% Step Time Lambda 33395500 667910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96714e+03 1.23994e+04 4.39860e+01 4.61350e+01 -9.12039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48808e+04 -1.52840e+04 -1.25912e+05 3.10440e+04 -9.48680e+04 Temperature Pressure (bar) Constr. rmsd 2.96951e+02 -8.60045e+01 1.98253e-04 DD step 33395999 load imb.: force 18.4% Step Time Lambda 33396000 667920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00735e+03 1.22584e+04 4.64734e+01 9.54162e+01 -9.10963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42683e+04 -1.53303e+04 -1.25287e+05 3.10983e+04 -9.41890e+04 Temperature Pressure (bar) Constr. rmsd 2.97470e+02 -2.71121e+01 1.92108e-04 DD step 33396499 load imb.: force 20.2% Step Time Lambda 33396500 667930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91084e+03 1.22555e+04 4.71686e+01 6.38498e+01 -9.09532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46234e+04 -1.52833e+04 -1.25583e+05 3.14257e+04 -9.41569e+04 Temperature Pressure (bar) Constr. rmsd 3.00602e+02 1.32000e+01 1.97784e-04 DD step 33396999 load imb.: force 21.0% Step Time Lambda 33397000 667940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20082e+03 1.22605e+04 2.54689e+01 6.65931e+01 -9.17229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48297e+04 -1.53407e+04 -1.26340e+05 3.10141e+04 -9.53258e+04 Temperature Pressure (bar) Constr. rmsd 2.96665e+02 -1.72729e+02 1.89597e-04 DD step 33397499 load imb.: force 16.9% Step Time Lambda 33397500 667950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07727e+03 1.22482e+04 3.65708e+01 5.35552e+01 -9.08055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51536e+04 -1.52337e+04 -1.25777e+05 3.12147e+04 -9.45626e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 8.20709e+00 1.95242e-04 DD step 33397999 load imb.: force 21.5% Step Time Lambda 33398000 667960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15426e+03 1.21630e+04 3.16993e+01 5.48492e+01 -9.09955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45774e+04 -1.53258e+04 -1.25495e+05 3.12277e+04 -9.42672e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 -3.36160e+01 1.87017e-04 DD step 33398499 load imb.: force 20.9% Step Time Lambda 33398500 667970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12274e+03 1.25529e+04 4.66855e+01 4.96125e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54518e+04 -1.54251e+04 -1.26399e+05 3.15697e+04 -9.48295e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 5.68391e+01 2.00288e-04 DD step 33398999 load imb.: force 18.6% Step Time Lambda 33399000 667980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02065e+03 1.22957e+04 5.14799e+01 6.20302e+01 -9.12887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48167e+04 -1.51917e+04 -1.25867e+05 3.14757e+04 -9.43915e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 -6.84983e+01 2.05153e-04 DD step 33399499 load imb.: force 18.0% Step Time Lambda 33399500 667990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10503e+03 1.22759e+04 3.62535e+01 5.14395e+01 -9.13428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42384e+04 -1.53373e+04 -1.25450e+05 3.16019e+04 -9.38480e+04 Temperature Pressure (bar) Constr. rmsd 3.02287e+02 -6.75872e+01 1.94671e-04 DD step 33399999 load imb.: force 16.5% Step Time Lambda 33400000 668000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09360e+03 1.22746e+04 3.30765e+01 6.14998e+01 -9.09367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50356e+04 -1.53106e+04 -1.25820e+05 3.16231e+04 -9.41970e+04 Temperature Pressure (bar) Constr. rmsd 3.02490e+02 1.21956e+01 1.98529e-04 DD step 33400499 load imb.: force 19.2% Step Time Lambda 33400500 668010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03320e+03 1.23247e+04 4.61827e+01 7.77346e+01 -9.15897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50396e+04 -1.53175e+04 -1.26465e+05 3.15733e+04 -9.48917e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 -3.62193e+01 1.95946e-04 DD step 33400999 load imb.: force 21.4% Step Time Lambda 33401000 668020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94744e+03 1.23712e+04 7.74707e+01 5.98529e+01 -9.09310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47217e+04 -1.52672e+04 -1.25464e+05 3.13804e+04 -9.40837e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 8.40035e+00 1.98495e-04 DD step 33401499 load imb.: force 18.0% Step Time Lambda 33401500 668030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05152e+03 1.21695e+04 4.95774e+01 5.67236e+01 -9.07779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45929e+04 -1.52957e+04 -1.25339e+05 3.18306e+04 -9.35086e+04 Temperature Pressure (bar) Constr. rmsd 3.04475e+02 -2.75346e+01 1.97744e-04 DD step 33401999 load imb.: force 20.6% Step Time Lambda 33402000 668040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89907e+03 1.22702e+04 5.00531e+01 3.96415e+01 -9.06056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54265e+04 -1.52569e+04 -1.26030e+05 3.13242e+04 -9.47059e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 -5.06613e+01 1.91835e-04 DD step 33402499 load imb.: force 21.7% Step Time Lambda 33402500 668050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19154e+03 1.21582e+04 2.89019e+01 5.87388e+01 -9.11367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46644e+04 -1.52237e+04 -1.25587e+05 3.14068e+04 -9.41805e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 4.09029e+01 2.01159e-04 DD step 33402999 load imb.: force 20.4% Step Time Lambda 33403000 668060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28962e+03 1.22178e+04 3.21091e+01 4.76723e+01 -9.15583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46983e+04 -1.52616e+04 -1.25931e+05 3.13965e+04 -9.45346e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 -4.90611e+01 2.04588e-04 DD step 33403499 load imb.: force 19.4% Step Time Lambda 33403500 668070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96045e+03 1.22276e+04 5.51163e+01 4.75796e+01 -9.06762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52556e+04 -1.52627e+04 -1.25904e+05 3.13959e+04 -9.45077e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 2.81224e+01 2.05133e-04 DD step 33403999 load imb.: force 21.0% Step Time Lambda 33404000 668080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20518e+03 1.22171e+04 3.07939e+01 5.50630e+01 -9.13165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51984e+04 -1.53442e+04 -1.26351e+05 3.10218e+04 -9.53292e+04 Temperature Pressure (bar) Constr. rmsd 2.96738e+02 6.27617e+01 1.89861e-04 DD step 33404499 load imb.: force 19.2% Step Time Lambda 33404500 668090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08732e+03 1.22043e+04 2.00450e+01 6.61910e+01 -9.13889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50206e+04 -1.54041e+04 -1.26436e+05 3.19566e+04 -9.44792e+04 Temperature Pressure (bar) Constr. rmsd 3.05681e+02 -5.47616e+01 1.95830e-04 DD step 33404999 load imb.: force 20.9% Step Time Lambda 33405000 668100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02957e+03 1.22254e+04 2.03064e+01 4.92394e+01 -9.12907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50252e+04 -1.51478e+04 -1.26139e+05 3.13546e+04 -9.47847e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 -1.35231e+01 1.89910e-04 DD step 33405499 load imb.: force 18.6% Step Time Lambda 33405500 668110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09747e+03 1.20887e+04 3.49009e+01 5.94936e+01 -9.10524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41704e+04 -1.51653e+04 -1.25107e+05 3.09985e+04 -9.41089e+04 Temperature Pressure (bar) Constr. rmsd 2.96516e+02 1.15990e+01 1.84992e-04 DD step 33405999 load imb.: force 19.7% Step Time Lambda 33406000 668120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06736e+03 1.24052e+04 5.51748e+01 5.95834e+01 -9.14119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49328e+04 -1.53165e+04 -1.26074e+05 3.10054e+04 -9.50684e+04 Temperature Pressure (bar) Constr. rmsd 2.96582e+02 -7.04823e+01 1.91913e-04 DD step 33406499 load imb.: force 19.0% Step Time Lambda 33406500 668130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09332e+03 1.24446e+04 3.12601e+01 6.35020e+01 -9.13755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46098e+04 -1.54747e+04 -1.25827e+05 3.16783e+04 -9.41491e+04 Temperature Pressure (bar) Constr. rmsd 3.03018e+02 -5.32048e+01 1.96762e-04 DD step 33406999 load imb.: force 19.7% Step Time Lambda 33407000 668140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91885e+03 1.21748e+04 3.78927e+01 6.00956e+01 -9.11693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47607e+04 -1.50093e+04 -1.25748e+05 3.14083e+04 -9.43393e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 -2.66243e+01 1.91524e-04 DD step 33407499 load imb.: force 18.2% Step Time Lambda 33407500 668150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99504e+03 1.20697e+04 2.60426e+01 7.23784e+01 -9.14096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39116e+04 -1.51299e+04 -1.25288e+05 3.14647e+04 -9.38232e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 -4.13293e+01 1.86350e-04 DD step 33407999 load imb.: force 18.8% Step Time Lambda 33408000 668160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93066e+03 1.22409e+04 2.76896e+01 7.81302e+01 -9.15363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38673e+04 -1.51193e+04 -1.25246e+05 3.11637e+04 -9.40818e+04 Temperature Pressure (bar) Constr. rmsd 2.98096e+02 -6.55928e+01 1.93706e-04 DD step 33408499 load imb.: force 20.1% Step Time Lambda 33408500 668170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06387e+03 1.22834e+04 3.86993e+01 5.70604e+01 -9.15991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47565e+04 -1.52558e+04 -1.26168e+05 3.12520e+04 -9.49163e+04 Temperature Pressure (bar) Constr. rmsd 2.98941e+02 3.03125e+01 1.93480e-04 DD step 33408999 load imb.: force 17.8% Step Time Lambda 33409000 668180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04079e+03 1.24448e+04 4.36033e+01 6.01098e+01 -9.14233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51333e+04 -1.52465e+04 -1.26214e+05 3.16287e+04 -9.45851e+04 Temperature Pressure (bar) Constr. rmsd 3.02544e+02 -1.08022e+01 2.05479e-04 DD step 33409499 load imb.: force 21.6% Step Time Lambda 33409500 668190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83005e+03 1.23540e+04 1.85860e+01 5.66622e+01 -9.08213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50681e+04 -1.51786e+04 -1.25809e+05 3.18483e+04 -9.39603e+04 Temperature Pressure (bar) Constr. rmsd 3.04645e+02 -3.22681e+01 2.01717e-04 DD step 33409999 load imb.: force 18.2% Step Time Lambda 33410000 668200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06778e+03 1.24016e+04 3.52751e+01 4.92966e+01 -9.07207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44860e+04 -1.51678e+04 -1.24821e+05 3.14358e+04 -9.33848e+04 Temperature Pressure (bar) Constr. rmsd 3.00699e+02 2.48512e+01 1.91749e-04 DD step 33410499 load imb.: force 17.9% Step Time Lambda 33410500 668210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03109e+03 1.22894e+04 2.58360e+01 5.94508e+01 -9.15763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47930e+04 -1.52247e+04 -1.26188e+05 3.16007e+04 -9.45875e+04 Temperature Pressure (bar) Constr. rmsd 3.02276e+02 2.60974e+00 1.97623e-04 DD step 33410999 load imb.: force 18.6% Step Time Lambda 33411000 668220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25573e+03 1.21910e+04 3.03369e+01 6.03162e+01 -9.13211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48622e+04 -1.51424e+04 -1.25788e+05 3.10261e+04 -9.47622e+04 Temperature Pressure (bar) Constr. rmsd 2.96780e+02 -3.73596e+01 1.87248e-04 DD step 33411499 load imb.: force 20.8% Step Time Lambda 33411500 668230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07049e+03 1.21064e+04 2.70614e+01 5.93254e+01 -9.12059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46189e+04 -1.51613e+04 -1.25723e+05 3.15002e+04 -9.42228e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 4.42680e+01 1.92006e-04 DD step 33411999 load imb.: force 20.2% Step Time Lambda 33412000 668240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10920e+03 1.23721e+04 2.76533e+01 5.54498e+01 -9.12845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46465e+04 -1.54188e+04 -1.25785e+05 3.13155e+04 -9.44699e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 -3.21385e+01 1.98634e-04 DD step 33412499 load imb.: force 19.9% Step Time Lambda 33412500 668250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09314e+03 1.22857e+04 2.15802e+01 4.47050e+01 -9.13500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48918e+04 -1.51998e+04 -1.25997e+05 3.08076e+04 -9.51889e+04 Temperature Pressure (bar) Constr. rmsd 2.94690e+02 1.41356e+01 1.89243e-04 DD step 33412999 load imb.: force 20.5% Step Time Lambda 33413000 668260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08724e+03 1.23117e+04 3.95528e+01 7.09069e+01 -9.11494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50094e+04 -1.53111e+04 -1.25960e+05 3.12049e+04 -9.47556e+04 Temperature Pressure (bar) Constr. rmsd 2.98490e+02 3.75295e+01 1.88354e-04 DD step 33413499 load imb.: force 21.4% Step Time Lambda 33413500 668270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04475e+03 1.23018e+04 4.58298e+01 7.43874e+01 -9.11537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49844e+04 -1.51470e+04 -1.25818e+05 3.12339e+04 -9.45844e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 5.68625e+01 1.96789e-04 DD step 33413999 load imb.: force 20.4% Step Time Lambda 33414000 668280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12520e+03 1.25186e+04 4.70903e+01 5.21357e+01 -9.10801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55112e+04 -1.53979e+04 -1.26246e+05 3.13166e+04 -9.49296e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 2.17722e+01 1.95942e-04 DD step 33414499 load imb.: force 22.2% Step Time Lambda 33414500 668290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02008e+03 1.24854e+04 2.56184e+01 5.90697e+01 -9.07971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54651e+04 -1.53103e+04 -1.25982e+05 3.18044e+04 -9.41779e+04 Temperature Pressure (bar) Constr. rmsd 3.04224e+02 -3.64377e+01 1.97463e-04 DD step 33414999 load imb.: force 22.8% Step Time Lambda 33415000 668300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95459e+03 1.22146e+04 4.21603e+01 5.85364e+01 -9.11593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45133e+04 -1.50846e+04 -1.25487e+05 3.16996e+04 -9.37877e+04 Temperature Pressure (bar) Constr. rmsd 3.03222e+02 -7.06007e+01 1.96654e-04 DD step 33415499 load imb.: force 18.9% Step Time Lambda 33415500 668310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16998e+03 1.19955e+04 2.03495e+01 4.79506e+01 -9.10194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46256e+04 -1.52531e+04 -1.25664e+05 3.16724e+04 -9.39919e+04 Temperature Pressure (bar) Constr. rmsd 3.02962e+02 8.39746e+01 1.91804e-04 DD step 33415999 load imb.: force 19.4% Step Time Lambda 33416000 668320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15690e+03 1.20754e+04 3.40185e+01 7.81979e+01 -9.17550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41791e+04 -1.52205e+04 -1.25810e+05 3.17923e+04 -9.40178e+04 Temperature Pressure (bar) Constr. rmsd 3.04109e+02 1.20925e+02 1.97926e-04 DD step 33416499 load imb.: force 19.3% Step Time Lambda 33416500 668330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99743e+03 1.19070e+04 4.71691e+01 6.29629e+01 -9.16408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41507e+04 -1.51153e+04 -1.25892e+05 3.15522e+04 -9.43400e+04 Temperature Pressure (bar) Constr. rmsd 3.01812e+02 3.25062e+01 1.95415e-04 DD step 33416999 load imb.: force 20.6% Step Time Lambda 33417000 668340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18384e+03 1.23285e+04 3.60125e+01 6.48189e+01 -9.12479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52129e+04 -1.52825e+04 -1.26130e+05 3.12222e+04 -9.49080e+04 Temperature Pressure (bar) Constr. rmsd 2.98656e+02 -4.16270e+01 2.05457e-04 DD step 33417499 load imb.: force 22.2% Step Time Lambda 33417500 668350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06149e+03 1.21761e+04 3.70935e+01 9.16305e+01 -9.17155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47501e+04 -1.51873e+04 -1.26287e+05 3.17463e+04 -9.45404e+04 Temperature Pressure (bar) Constr. rmsd 3.03668e+02 -4.22040e+01 2.00620e-04 DD step 33417999 load imb.: force 19.9% Step Time Lambda 33418000 668360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94167e+03 1.24172e+04 3.79841e+01 5.30313e+01 -9.07833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53931e+04 -1.51880e+04 -1.25914e+05 3.11507e+04 -9.47637e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 -2.66845e+01 2.00927e-04 DD step 33418499 load imb.: force 19.7% Step Time Lambda 33418500 668370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05327e+03 1.22645e+04 2.68459e+01 6.54839e+01 -9.13452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47671e+04 -1.53627e+04 -1.26065e+05 3.14391e+04 -9.46258e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 -5.32160e+01 1.94911e-04 DD step 33418999 load imb.: force 21.0% Step Time Lambda 33419000 668380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07969e+03 1.23690e+04 3.73671e+01 5.26410e+01 -9.09018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51735e+04 -1.51953e+04 -1.25732e+05 3.08667e+04 -9.48652e+04 Temperature Pressure (bar) Constr. rmsd 2.95255e+02 -8.69357e+00 1.75357e-04 DD step 33419499 load imb.: force 19.0% Step Time Lambda 33419500 668390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29682e+03 1.22870e+04 2.92718e+01 4.97105e+01 -9.06853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51501e+04 -1.53652e+04 -1.25538e+05 3.17203e+04 -9.38176e+04 Temperature Pressure (bar) Constr. rmsd 3.03420e+02 5.36210e+01 2.10245e-04 DD step 33419999 load imb.: force 21.8% Step Time Lambda 33420000 668400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95896e+03 1.23404e+04 4.67485e+01 4.88458e+01 -9.02567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54576e+04 -1.52776e+04 -1.25597e+05 3.09451e+04 -9.46519e+04 Temperature Pressure (bar) Constr. rmsd 2.96005e+02 6.61607e+01 1.88573e-04 DD step 33420499 load imb.: force 21.9% Step Time Lambda 33420500 668410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13857e+03 1.21858e+04 5.01241e+01 5.21194e+01 -9.10928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45471e+04 -1.51662e+04 -1.25379e+05 3.16968e+04 -9.36827e+04 Temperature Pressure (bar) Constr. rmsd 3.03195e+02 -3.43068e-02 2.03850e-04 DD step 33420999 load imb.: force 19.6% Step Time Lambda 33421000 668420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87490e+03 1.23815e+04 3.98280e+01 3.69337e+01 -9.12328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51926e+04 -1.52863e+04 -1.26379e+05 3.16082e+04 -9.47704e+04 Temperature Pressure (bar) Constr. rmsd 3.02348e+02 2.21280e+00 2.04115e-04 DD step 33421499 load imb.: force 18.8% Step Time Lambda 33421500 668430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95035e+03 1.23880e+04 3.86793e+01 6.56463e+01 -9.07525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54042e+04 -1.52572e+04 -1.25971e+05 3.10994e+04 -9.48719e+04 Temperature Pressure (bar) Constr. rmsd 2.97481e+02 9.45674e+01 1.92581e-04 DD step 33421999 load imb.: force 23.7% Step Time Lambda 33422000 668440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05223e+03 1.21965e+04 4.71557e+01 8.42048e+01 -9.07438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48966e+04 -1.53521e+04 -1.25612e+05 3.09225e+04 -9.46898e+04 Temperature Pressure (bar) Constr. rmsd 2.95789e+02 -5.89641e+00 1.93416e-04 DD step 33422499 load imb.: force 22.0% Step Time Lambda 33422500 668450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01684e+03 1.23509e+04 3.94849e+01 8.41670e+01 -9.11764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52103e+04 -1.52740e+04 -1.26169e+05 3.18829e+04 -9.42864e+04 Temperature Pressure (bar) Constr. rmsd 3.04975e+02 -5.11555e+01 1.97800e-04 DD step 33422999 load imb.: force 18.0% Step Time Lambda 33423000 668460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16410e+03 1.21931e+04 3.56200e+01 5.59653e+01 -9.07491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49003e+04 -1.52645e+04 -1.25465e+05 3.15465e+04 -9.39185e+04 Temperature Pressure (bar) Constr. rmsd 3.01758e+02 3.20849e+01 1.97270e-04 DD step 33423499 load imb.: force 21.6% Step Time Lambda 33423500 668470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10147e+03 1.20770e+04 3.14013e+01 6.40793e+01 -9.12149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44029e+04 -1.52753e+04 -1.25619e+05 3.15328e+04 -9.40863e+04 Temperature Pressure (bar) Constr. rmsd 3.01627e+02 -3.05438e+01 2.08275e-04 DD step 33423999 load imb.: force 21.0% Step Time Lambda 33424000 668480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15958e+03 1.22187e+04 3.69060e+01 6.26027e+01 -9.04607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49373e+04 -1.52695e+04 -1.25190e+05 3.15612e+04 -9.36285e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 1.01386e+02 2.05679e-04 DD step 33424499 load imb.: force 21.3% Step Time Lambda 33424500 668490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08996e+03 1.23319e+04 3.75695e+01 7.05309e+01 -9.10551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50275e+04 -1.53290e+04 -1.25882e+05 3.10476e+04 -9.48340e+04 Temperature Pressure (bar) Constr. rmsd 2.96985e+02 1.15319e+01 2.04702e-04 DD step 33424999 load imb.: force 17.9% Step Time Lambda 33425000 668500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92670e+03 1.23213e+04 2.97481e+01 6.44900e+01 -9.12218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48349e+04 -1.52876e+04 -1.26002e+05 3.16393e+04 -9.43628e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 6.99148e+01 2.00472e-04 DD step 33425499 load imb.: force 18.5% Step Time Lambda 33425500 668510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30182e+03 1.21009e+04 4.70714e+01 7.23355e+01 -9.12794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43584e+04 -1.52046e+04 -1.25320e+05 3.12210e+04 -9.40993e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 -1.41029e+01 2.04859e-04 DD step 33425999 load imb.: force 21.3% Step Time Lambda 33426000 668520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00792e+03 1.21419e+04 3.40890e+01 4.61984e+01 -9.10507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45098e+04 -1.52471e+04 -1.25577e+05 3.12692e+04 -9.43083e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 3.04575e+01 1.94773e-04 DD step 33426499 load imb.: force 23.4% Step Time Lambda 33426500 668530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15422e+03 1.22986e+04 3.13436e+01 6.62942e+01 -9.11863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49459e+04 -1.53891e+04 -1.25971e+05 3.17065e+04 -9.42644e+04 Temperature Pressure (bar) Constr. rmsd 3.03288e+02 -2.66291e+01 1.86211e-04 DD step 33426999 load imb.: force 20.8% Step Time Lambda 33427000 668540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03537e+03 1.22385e+04 2.74485e+01 5.68995e+01 -9.09984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47993e+04 -1.51367e+04 -1.25576e+05 3.18966e+04 -9.36795e+04 Temperature Pressure (bar) Constr. rmsd 3.05107e+02 1.97537e+01 2.01452e-04 DD step 33427499 load imb.: force 23.5% Step Time Lambda 33427500 668550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09018e+03 1.25513e+04 2.16440e+01 7.87340e+01 -9.10329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55986e+04 -1.54063e+04 -1.26296e+05 3.16869e+04 -9.46091e+04 Temperature Pressure (bar) Constr. rmsd 3.03100e+02 1.52305e+01 2.06988e-04 DD step 33427999 load imb.: force 21.3% Step Time Lambda 33428000 668560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11496e+03 1.24985e+04 2.17421e+01 5.71368e+01 -9.10863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55380e+04 -1.54690e+04 -1.26401e+05 3.12796e+04 -9.51214e+04 Temperature Pressure (bar) Constr. rmsd 2.99204e+02 -2.96615e+01 1.96044e-04 DD step 33428499 load imb.: force 19.2% Step Time Lambda 33428500 668570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02294e+03 1.21092e+04 2.48832e+01 5.79359e+01 -9.07960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48119e+04 -1.51767e+04 -1.25570e+05 3.16399e+04 -9.39298e+04 Temperature Pressure (bar) Constr. rmsd 3.02651e+02 -1.05976e+01 1.90439e-04 DD step 33428999 load imb.: force 19.5% Step Time Lambda 33429000 668580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26076e+03 1.20622e+04 4.84532e+01 7.67048e+01 -9.13041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46702e+04 -1.51776e+04 -1.25704e+05 3.08814e+04 -9.48222e+04 Temperature Pressure (bar) Constr. rmsd 2.95396e+02 5.59158e+01 2.00228e-04 DD step 33429499 load imb.: force 19.9% Step Time Lambda 33429500 668590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06594e+03 1.21121e+04 2.98685e+01 4.90146e+01 -9.12808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46931e+04 -1.51770e+04 -1.25894e+05 3.16424e+04 -9.42516e+04 Temperature Pressure (bar) Constr. rmsd 3.02675e+02 -2.98434e-01 2.02576e-04 DD step 33429999 load imb.: force 18.1% Step Time Lambda 33430000 668600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43412e+03 1.21247e+04 3.34957e+01 7.94675e+01 -9.08733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46273e+04 -1.54034e+04 -1.25232e+05 3.14793e+04 -9.37530e+04 Temperature Pressure (bar) Constr. rmsd 3.01115e+02 -5.83439e+01 1.90156e-04 DD step 33430499 load imb.: force 20.6% Step Time Lambda 33430500 668610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95175e+03 1.22065e+04 4.45203e+01 7.06729e+01 -9.11171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52197e+04 -1.53954e+04 -1.26459e+05 3.14100e+04 -9.50488e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 1.11273e+00 1.96598e-04 DD step 33430999 load imb.: force 22.0% Step Time Lambda 33431000 668620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10792e+03 1.21526e+04 5.03275e+01 6.01221e+01 -9.16069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40965e+04 -1.51954e+04 -1.25528e+05 3.12327e+04 -9.42951e+04 Temperature Pressure (bar) Constr. rmsd 2.98756e+02 -5.71405e+00 1.95813e-04 DD step 33431499 load imb.: force 22.1% Step Time Lambda 33431500 668630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19012e+03 1.20928e+04 3.96155e+01 5.05621e+01 -9.15792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48176e+04 -1.52690e+04 -1.26293e+05 3.12779e+04 -9.50148e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 5.18214e+01 1.94158e-04 DD step 33431999 load imb.: force 17.6% Step Time Lambda 33432000 668640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10700e+03 1.23235e+04 3.75611e+01 4.36559e+01 -9.14001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47173e+04 -1.52760e+04 -1.25882e+05 3.18113e+04 -9.40704e+04 Temperature Pressure (bar) Constr. rmsd 3.04291e+02 2.54031e+01 2.10378e-04 DD step 33432499 load imb.: force 22.8% Step Time Lambda 33432500 668650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96410e+03 1.22716e+04 4.06529e+01 6.72185e+01 -9.07059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49994e+04 -1.52242e+04 -1.25586e+05 3.11581e+04 -9.44279e+04 Temperature Pressure (bar) Constr. rmsd 2.98042e+02 3.80502e+00 1.98680e-04 DD step 33432999 load imb.: force 21.4% Step Time Lambda 33433000 668660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00944e+03 1.23470e+04 3.90027e+01 6.29850e+01 -9.10527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54525e+04 -1.52909e+04 -1.26338e+05 3.15196e+04 -9.48181e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 -8.71559e+00 1.99536e-04 DD step 33433499 load imb.: force 17.0% Step Time Lambda 33433500 668670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99285e+03 1.22433e+04 3.95203e+01 6.26760e+01 -9.06562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55017e+04 -1.52259e+04 -1.26045e+05 3.09655e+04 -9.50799e+04 Temperature Pressure (bar) Constr. rmsd 2.96200e+02 1.20917e+02 1.92883e-04 DD step 33433999 load imb.: force 18.7% Step Time Lambda 33434000 668680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20723e+03 1.21539e+04 3.74416e+01 5.34791e+01 -9.05627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48025e+04 -1.53281e+04 -1.25241e+05 3.15491e+04 -9.36922e+04 Temperature Pressure (bar) Constr. rmsd 3.01783e+02 7.72877e+01 2.03193e-04 DD step 33434499 load imb.: force 18.0% Step Time Lambda 33434500 668690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17370e+03 1.21736e+04 4.01563e+01 7.60004e+01 -9.17346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45323e+04 -1.53065e+04 -1.26110e+05 3.16493e+04 -9.44607e+04 Temperature Pressure (bar) Constr. rmsd 3.02741e+02 -6.81595e+00 1.89144e-04 DD step 33434999 load imb.: force 25.0% Step Time Lambda 33435000 668700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11222e+03 1.20544e+04 3.74437e+01 5.78797e+01 -9.14396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42577e+04 -1.51898e+04 -1.25625e+05 3.19177e+04 -9.37075e+04 Temperature Pressure (bar) Constr. rmsd 3.05309e+02 -1.09283e+01 1.96766e-04 DD step 33435499 load imb.: force 23.6% Step Time Lambda 33435500 668710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92681e+03 1.24621e+04 4.56697e+01 5.00674e+01 -9.06411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60090e+04 -1.54163e+04 -1.26582e+05 3.12314e+04 -9.53503e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 1.01191e+02 2.04645e-04 DD step 33435999 load imb.: force 25.1% Step Time Lambda 33436000 668720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05135e+03 1.24911e+04 4.42438e+01 4.03685e+01 -9.12250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55928e+04 -1.53254e+04 -1.26516e+05 3.12862e+04 -9.52298e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 -7.00273e+01 1.94421e-04 DD step 33436499 load imb.: force 18.2% Step Time Lambda 33436500 668730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13092e+03 1.21873e+04 4.48590e+01 5.34428e+01 -9.08106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45599e+04 -1.52247e+04 -1.25179e+05 3.12474e+04 -9.39313e+04 Temperature Pressure (bar) Constr. rmsd 2.98897e+02 -1.02672e+02 1.88212e-04 DD step 33436999 load imb.: force 19.2% Step Time Lambda 33437000 668740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21610e+03 1.23705e+04 5.73847e+01 5.91782e+01 -9.10135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53303e+04 -1.54000e+04 -1.26041e+05 3.15338e+04 -9.45068e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 -9.57246e+01 1.92377e-04 DD step 33437499 load imb.: force 20.6% Step Time Lambda 33437500 668750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09282e+03 1.21498e+04 5.77588e+01 4.82310e+01 -9.10833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41997e+04 -1.51684e+04 -1.25103e+05 3.15376e+04 -9.35652e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 3.43433e+01 1.90284e-04 DD step 33437999 load imb.: force 20.3% Step Time Lambda 33438000 668760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15235e+03 1.22243e+04 5.08735e+01 6.36153e+01 -9.07757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45824e+04 -1.52234e+04 -1.25090e+05 3.10204e+04 -9.40700e+04 Temperature Pressure (bar) Constr. rmsd 2.96725e+02 4.55404e+01 1.77367e-04 DD step 33438499 load imb.: force 22.6% Step Time Lambda 33438500 668770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07804e+03 1.22924e+04 2.44174e+01 8.17762e+01 -9.06200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46231e+04 -1.54273e+04 -1.25194e+05 3.11446e+04 -9.40493e+04 Temperature Pressure (bar) Constr. rmsd 2.97913e+02 -9.81248e+01 1.84575e-04 DD step 33438999 load imb.: force 19.5% Step Time Lambda 33439000 668780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13240e+03 1.23264e+04 5.52485e+01 5.83060e+01 -9.07156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50278e+04 -1.52835e+04 -1.25455e+05 3.09771e+04 -9.44775e+04 Temperature Pressure (bar) Constr. rmsd 2.96311e+02 4.33767e+01 1.88269e-04 DD step 33439499 load imb.: force 22.0% Step Time Lambda 33439500 668790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95622e+03 1.23350e+04 3.73631e+01 4.08397e+01 -9.06643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55307e+04 -1.54623e+04 -1.26288e+05 3.15272e+04 -9.47607e+04 Temperature Pressure (bar) Constr. rmsd 3.01573e+02 -2.59968e+01 2.16455e-04 DD step 33439999 load imb.: force 22.2% Step Time Lambda 33440000 668800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22974e+03 1.22384e+04 4.33260e+01 7.43094e+01 -9.08313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47941e+04 -1.53277e+04 -1.25367e+05 3.17021e+04 -9.36652e+04 Temperature Pressure (bar) Constr. rmsd 3.03246e+02 1.14552e+02 2.03899e-04 DD step 33440499 load imb.: force 20.7% Step Time Lambda 33440500 668810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11056e+03 1.23722e+04 5.12539e+01 7.43897e+01 -9.13890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45183e+04 -1.53068e+04 -1.25606e+05 3.11166e+04 -9.44891e+04 Temperature Pressure (bar) Constr. rmsd 2.97645e+02 1.76551e+01 1.94124e-04 DD step 33440999 load imb.: force 19.4% Step Time Lambda 33441000 668820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10826e+03 1.23288e+04 7.36435e+01 4.05867e+01 -9.08936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46809e+04 -1.52263e+04 -1.25249e+05 3.11245e+04 -9.41250e+04 Temperature Pressure (bar) Constr. rmsd 2.97721e+02 -5.22767e+00 1.90377e-04 DD step 33441499 load imb.: force 19.1% Step Time Lambda 33441500 668830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04476e+03 1.18991e+04 2.91464e+01 5.49724e+01 -9.07968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45330e+04 -1.51327e+04 -1.25435e+05 3.13495e+04 -9.40851e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 -7.92886e+01 1.96857e-04 DD step 33441999 load imb.: force 20.9% Step Time Lambda 33442000 668840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87064e+03 1.23227e+04 3.26744e+01 7.14301e+01 -9.11138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46376e+04 -1.52125e+04 -1.25666e+05 3.15264e+04 -9.41400e+04 Temperature Pressure (bar) Constr. rmsd 3.01565e+02 -7.56747e+01 1.97534e-04 DD step 33442499 load imb.: force 23.1% Step Time Lambda 33442500 668850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86143e+03 1.22219e+04 3.33304e+01 4.92422e+01 -9.10071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42068e+04 -1.51336e+04 -1.25182e+05 3.14305e+04 -9.37512e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 -3.45691e+01 1.84789e-04 DD step 33442999 load imb.: force 21.5% Step Time Lambda 33443000 668860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07842e+03 1.19460e+04 3.88351e+01 4.66077e+01 -9.12663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42083e+04 -1.50570e+04 -1.25422e+05 3.15300e+04 -9.38916e+04 Temperature Pressure (bar) Constr. rmsd 3.01600e+02 2.55533e+00 1.99731e-04 DD step 33443499 load imb.: force 19.4% Step Time Lambda 33443500 668870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17971e+03 1.23474e+04 3.48660e+01 6.27965e+01 -9.09778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48064e+04 -1.51729e+04 -1.25332e+05 3.14004e+04 -9.39319e+04 Temperature Pressure (bar) Constr. rmsd 3.00360e+02 4.73777e+01 1.93737e-04 DD step 33443999 load imb.: force 20.5% Step Time Lambda 33444000 668880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17938e+03 1.22588e+04 4.10760e+01 5.29027e+01 -9.17197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45600e+04 -1.52985e+04 -1.26046e+05 3.08970e+04 -9.51490e+04 Temperature Pressure (bar) Constr. rmsd 2.95545e+02 -5.51389e+01 1.92018e-04 DD step 33444499 load imb.: force 20.1% Step Time Lambda 33444500 668890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95817e+03 1.22524e+04 4.08589e+01 5.05808e+01 -9.14095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45924e+04 -1.52327e+04 -1.25933e+05 3.10549e+04 -9.48778e+04 Temperature Pressure (bar) Constr. rmsd 2.97055e+02 -3.84299e+01 1.88097e-04 DD step 33444999 load imb.: force 19.5% Step Time Lambda 33445000 668900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97619e+03 1.21541e+04 4.59478e+01 6.95489e+01 -9.03289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49102e+04 -1.51796e+04 -1.25173e+05 3.13308e+04 -9.38420e+04 Temperature Pressure (bar) Constr. rmsd 2.99694e+02 5.95458e+01 1.91841e-04 DD step 33445499 load imb.: force 21.8% Step Time Lambda 33445500 668910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03750e+03 1.24482e+04 6.13426e+01 7.40093e+01 -9.08907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53872e+04 -1.53042e+04 -1.25961e+05 3.15142e+04 -9.44469e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 1.16349e+02 1.97589e-04 DD step 33445999 load imb.: force 21.5% Step Time Lambda 33446000 668920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15617e+03 1.23626e+04 2.18269e+01 6.31660e+01 -9.10200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48430e+04 -1.53378e+04 -1.25597e+05 3.11356e+04 -9.44614e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 -4.62476e+01 2.04834e-04 DD step 33446499 load imb.: force 22.9% Step Time Lambda 33446500 668930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00641e+03 1.19707e+04 5.18662e+01 7.25945e+01 -9.11471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42561e+04 -1.51322e+04 -1.25434e+05 3.15767e+04 -9.38571e+04 Temperature Pressure (bar) Constr. rmsd 3.02047e+02 -6.63170e+00 1.98844e-04 DD step 33446999 load imb.: force 18.5% Step Time Lambda 33447000 668940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10296e+03 1.19838e+04 5.53157e+01 6.37898e+01 -9.08693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47604e+04 -1.52390e+04 -1.25663e+05 3.15127e+04 -9.41502e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 2.39478e+00 2.20786e-04 DD step 33447499 load imb.: force 25.3% Step Time Lambda 33447500 668950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87155e+03 1.23508e+04 3.72492e+01 6.12032e+01 -9.11247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45731e+04 -1.52088e+04 -1.25586e+05 3.07606e+04 -9.48252e+04 Temperature Pressure (bar) Constr. rmsd 2.94240e+02 7.23006e+01 1.75157e-04 DD step 33447999 load imb.: force 18.1% Step Time Lambda 33448000 668960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00794e+03 1.23869e+04 4.53200e+01 6.44477e+01 -9.12809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50021e+04 -1.52538e+04 -1.26032e+05 3.18703e+04 -9.41620e+04 Temperature Pressure (bar) Constr. rmsd 3.04855e+02 -6.41918e+01 1.98962e-04 DD step 33448499 load imb.: force 19.2% Step Time Lambda 33448500 668970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02453e+03 1.20917e+04 4.40500e+01 5.38369e+01 -9.14003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43006e+04 -1.52699e+04 -1.25757e+05 3.14939e+04 -9.42629e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 8.38435e+01 1.87437e-04 DD step 33448999 load imb.: force 16.7% Step Time Lambda 33449000 668980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29393e+03 1.25202e+04 3.22178e+01 5.93144e+01 -9.10120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48538e+04 -1.53041e+04 -1.25264e+05 3.15440e+04 -9.37202e+04 Temperature Pressure (bar) Constr. rmsd 3.01733e+02 4.29513e+01 2.11521e-04 DD step 33449499 load imb.: force 23.3% Step Time Lambda 33449500 668990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02993e+03 1.22107e+04 3.62142e+01 4.66913e+01 -9.15059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42309e+04 -1.51990e+04 -1.25612e+05 3.13328e+04 -9.42794e+04 Temperature Pressure (bar) Constr. rmsd 2.99714e+02 -3.87234e+01 1.83334e-04 DD step 33449999 load imb.: force 32.0% Step Time Lambda 33450000 669000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03882e+03 1.22840e+04 4.06504e+01 5.42048e+01 -9.03753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51260e+04 -1.54183e+04 -1.25502e+05 3.12901e+04 -9.42118e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 -4.06318e+01 2.01561e-04 DD step 33450499 load imb.: force 19.4% Step Time Lambda 33450500 669010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09922e+03 1.20449e+04 2.45985e+01 4.20635e+01 -9.12029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44648e+04 -1.51607e+04 -1.25618e+05 3.15525e+04 -9.40652e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 5.20884e+00 1.97334e-04 DD step 33450999 load imb.: force 23.2% Step Time Lambda 33451000 669020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13828e+03 1.22419e+04 5.14958e+01 7.59468e+01 -9.07051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48299e+04 -1.51965e+04 -1.25224e+05 3.14502e+04 -9.37736e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 5.20095e+01 1.97126e-04 DD step 33451499 load imb.: force 19.0% Step Time Lambda 33451500 669030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02602e+03 1.22614e+04 4.07853e+01 6.56622e+01 -9.13103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44923e+04 -1.51768e+04 -1.25586e+05 3.13610e+04 -9.42246e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 3.59367e+01 2.03868e-04 DD step 33451999 load imb.: force 17.3% Step Time Lambda 33452000 669040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12969e+03 1.20912e+04 3.54808e+01 5.06603e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46567e+04 -1.50972e+04 -1.25576e+05 3.11960e+04 -9.43797e+04 Temperature Pressure (bar) Constr. rmsd 2.98405e+02 2.75758e-01 1.96195e-04 DD step 33452499 load imb.: force 23.1% Step Time Lambda 33452500 669050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03380e+03 1.23529e+04 1.57430e+01 7.93357e+01 -9.12305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45165e+04 -1.52362e+04 -1.25501e+05 3.13585e+04 -9.41430e+04 Temperature Pressure (bar) Constr. rmsd 2.99960e+02 -3.23959e+01 1.95237e-04 DD step 33452999 load imb.: force 21.1% Step Time Lambda 33453000 669060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09694e+03 1.23231e+04 3.52631e+01 5.78492e+01 -9.13469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45097e+04 -1.51430e+04 -1.25486e+05 3.10473e+04 -9.44392e+04 Temperature Pressure (bar) Constr. rmsd 2.96982e+02 -7.49617e+00 1.87155e-04 DD step 33453499 load imb.: force 19.7% Step Time Lambda 33453500 669070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19126e+03 1.21442e+04 2.99987e+01 3.74477e+01 -9.17208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49861e+04 -1.53692e+04 -1.26673e+05 3.09348e+04 -9.57383e+04 Temperature Pressure (bar) Constr. rmsd 2.95907e+02 3.11757e+01 1.83167e-04 DD step 33453999 load imb.: force 17.7% Step Time Lambda 33454000 669080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87215e+03 1.24075e+04 4.78173e+01 7.04601e+01 -9.11624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51465e+04 -1.52399e+04 -1.26151e+05 3.16948e+04 -9.44559e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 -5.29439e-01 2.06706e-04 DD step 33454499 load imb.: force 19.7% Step Time Lambda 33454500 669090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91811e+03 1.22293e+04 3.99602e+01 8.87262e+01 -9.07852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45938e+04 -1.52505e+04 -1.25353e+05 3.12815e+04 -9.40718e+04 Temperature Pressure (bar) Constr. rmsd 2.99223e+02 1.10913e+02 1.99791e-04 DD step 33454999 load imb.: force 21.7% Step Time Lambda 33455000 669100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11223e+03 1.22564e+04 4.55838e+01 5.28450e+01 -9.08963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45178e+04 -1.53082e+04 -1.25255e+05 3.11557e+04 -9.40995e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 -2.21864e+01 1.90400e-04 DD step 33455499 load imb.: force 17.9% Step Time Lambda 33455500 669110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14047e+03 1.22577e+04 5.61304e+01 8.24688e+01 -9.12679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51722e+04 -1.53763e+04 -1.26280e+05 3.17883e+04 -9.44913e+04 Temperature Pressure (bar) Constr. rmsd 3.04071e+02 -2.53411e+01 1.87336e-04 DD step 33455999 load imb.: force 18.9% Step Time Lambda 33456000 669120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07673e+03 1.23567e+04 5.75295e+01 4.58551e+01 -9.10568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49477e+04 -1.52015e+04 -1.25669e+05 3.13372e+04 -9.43319e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 1.35991e+01 2.06613e-04 DD step 33456499 load imb.: force 23.7% Step Time Lambda 33456500 669130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05273e+03 1.23543e+04 4.83355e+01 6.05689e+01 -9.12579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52655e+04 -1.53728e+04 -1.26380e+05 3.09886e+04 -9.53918e+04 Temperature Pressure (bar) Constr. rmsd 2.96421e+02 3.69646e+01 1.93052e-04 DD step 33456999 load imb.: force 19.9% Step Time Lambda 33457000 669140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13083e+03 1.23422e+04 5.49017e+01 9.33535e+01 -9.11532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51977e+04 -1.52998e+04 -1.26030e+05 3.13181e+04 -9.47114e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 1.22169e+01 1.87412e-04 DD step 33457499 load imb.: force 25.1% Step Time Lambda 33457500 669150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14645e+03 1.20678e+04 4.44550e+01 5.19714e+01 -9.17877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41112e+04 -1.51185e+04 -1.25707e+05 3.13163e+04 -9.43904e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 -1.29473e+01 1.97921e-04 DD step 33457999 load imb.: force 20.9% Step Time Lambda 33458000 669160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02011e+03 1.24600e+04 3.58951e+01 4.99334e+01 -9.12845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54321e+04 -1.53022e+04 -1.26453e+05 3.16669e+04 -9.47859e+04 Temperature Pressure (bar) Constr. rmsd 3.02910e+02 -1.02074e+02 1.93813e-04 DD step 33458499 load imb.: force 17.5% Step Time Lambda 33458500 669170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32876e+03 1.24005e+04 3.57548e+01 6.51147e+01 -9.13122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56945e+04 -1.52588e+04 -1.26435e+05 3.07847e+04 -9.56506e+04 Temperature Pressure (bar) Constr. rmsd 2.94471e+02 -2.74665e+01 1.97913e-04 DD step 33458999 load imb.: force 21.6% Step Time Lambda 33459000 669180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11302e+03 1.23665e+04 4.71802e+01 4.77799e+01 -9.11223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44363e+04 -1.53651e+04 -1.25349e+05 3.09182e+04 -9.44310e+04 Temperature Pressure (bar) Constr. rmsd 2.95748e+02 4.03909e+01 1.98714e-04 DD step 33459499 load imb.: force 20.4% Step Time Lambda 33459500 669190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04335e+03 1.21898e+04 4.27318e+01 5.20083e+01 -9.12564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45592e+04 -1.52531e+04 -1.25741e+05 3.17072e+04 -9.40337e+04 Temperature Pressure (bar) Constr. rmsd 3.03295e+02 -2.35161e+00 2.07398e-04 DD step 33459999 load imb.: force 27.8% Step Time Lambda 33460000 669200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89108e+03 1.23857e+04 4.41699e+01 4.31607e+01 -9.08114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53309e+04 -1.53589e+04 -1.26137e+05 3.15586e+04 -9.45785e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 4.03922e+01 1.89866e-04 DD step 33460499 load imb.: force 20.7% Step Time Lambda 33460500 669210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11788e+03 1.25319e+04 4.32118e+01 5.23366e+01 -9.11483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56206e+04 -1.53592e+04 -1.26383e+05 3.10649e+04 -9.53179e+04 Temperature Pressure (bar) Constr. rmsd 2.97151e+02 -3.71835e+00 2.03052e-04 DD step 33460999 load imb.: force 19.3% Step Time Lambda 33461000 669220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03073e+03 1.24023e+04 4.36033e+01 5.25782e+01 -9.12468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46950e+04 -1.53583e+04 -1.25771e+05 3.12929e+04 -9.44780e+04 Temperature Pressure (bar) Constr. rmsd 2.99331e+02 -1.26321e+01 1.88743e-04 DD step 33461499 load imb.: force 22.6% Step Time Lambda 33461500 669230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86551e+03 1.23019e+04 3.26993e+01 7.11420e+01 -9.13756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44997e+04 -1.51921e+04 -1.25796e+05 3.09121e+04 -9.48841e+04 Temperature Pressure (bar) Constr. rmsd 2.95689e+02 -1.57074e+01 1.95425e-04 DD step 33461999 load imb.: force 20.0% Step Time Lambda 33462000 669240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94535e+03 1.24308e+04 2.20077e+01 7.74335e+01 -9.14185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46225e+04 -1.51982e+04 -1.25763e+05 3.13027e+04 -9.44608e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 -9.83632e+00 1.90796e-04 DD step 33462499 load imb.: force 19.9% Step Time Lambda 33462500 669250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10134e+03 1.22816e+04 5.56116e+01 7.77001e+01 -9.10857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48538e+04 -1.53302e+04 -1.25753e+05 3.09248e+04 -9.48286e+04 Temperature Pressure (bar) Constr. rmsd 2.95811e+02 3.05732e+01 1.92132e-04 DD step 33462999 load imb.: force 21.1% Step Time Lambda 33463000 669260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11720e+03 1.22136e+04 4.57819e+01 6.93551e+01 -9.06893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48103e+04 -1.52536e+04 -1.25307e+05 3.16130e+04 -9.36943e+04 Temperature Pressure (bar) Constr. rmsd 3.02394e+02 1.99558e+01 2.01160e-04 DD step 33463499 load imb.: force 18.2% Step Time Lambda 33463500 669270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94248e+03 1.22229e+04 3.41962e+01 6.23373e+01 -9.04703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46196e+04 -1.53412e+04 -1.25169e+05 3.12271e+04 -9.39420e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 -5.66368e+01 1.85356e-04 DD step 33463999 load imb.: force 19.4% Step Time Lambda 33464000 669280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13302e+03 1.22286e+04 2.95849e+01 6.33651e+01 -9.16361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50501e+04 -1.52127e+04 -1.26444e+05 3.13819e+04 -9.50625e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 -6.44273e+01 1.89187e-04 DD step 33464499 load imb.: force 18.6% Step Time Lambda 33464500 669290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08808e+03 1.22177e+04 3.63417e+01 4.95858e+01 -9.08386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50392e+04 -1.53626e+04 -1.25849e+05 3.15216e+04 -9.43270e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 1.03184e+02 1.82697e-04 DD step 33464999 load imb.: force 22.5% Step Time Lambda 33465000 669300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07830e+03 1.23952e+04 3.07341e+01 6.43564e+01 -9.07525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49434e+04 -1.53935e+04 -1.25521e+05 3.13560e+04 -9.41648e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 2.99217e+01 1.93859e-04 DD step 33465499 load imb.: force 19.6% Step Time Lambda 33465500 669310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94038e+03 1.21346e+04 3.20700e+01 4.03285e+01 -9.15971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38050e+04 -1.51701e+04 -1.25425e+05 3.12100e+04 -9.42149e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 2.38866e+01 1.84602e-04 DD step 33465999 load imb.: force 17.8% Step Time Lambda 33466000 669320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00683e+03 1.20496e+04 2.65834e+01 5.98879e+01 -9.13995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43123e+04 -1.51340e+04 -1.25703e+05 3.14850e+04 -9.42179e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 -7.89613e+01 2.06462e-04 DD step 33466499 load imb.: force 20.3% Step Time Lambda 33466500 669330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36552e+03 1.23738e+04 4.64383e+01 6.89398e+01 -9.12310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50828e+04 -1.54576e+04 -1.25917e+05 3.14059e+04 -9.45108e+04 Temperature Pressure (bar) Constr. rmsd 3.00413e+02 -3.79621e+01 2.01260e-04 DD step 33466999 load imb.: force 19.8% Step Time Lambda 33467000 669340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06390e+03 1.20741e+04 2.67999e+01 5.97330e+01 -9.15172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48009e+04 -1.52513e+04 -1.26345e+05 3.16998e+04 -9.46450e+04 Temperature Pressure (bar) Constr. rmsd 3.03224e+02 -3.09060e+01 2.00998e-04 DD step 33467499 load imb.: force 21.1% Step Time Lambda 33467500 669350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89003e+03 1.22879e+04 2.56956e+01 5.97958e+01 -9.13555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45011e+04 -1.53092e+04 -1.25902e+05 3.15120e+04 -9.43903e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 4.59503e+01 1.94737e-04 DD step 33467999 load imb.: force 20.1% Step Time Lambda 33468000 669360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97098e+03 1.21288e+04 4.16970e+01 8.46191e+01 -9.12169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45434e+04 -1.51689e+04 -1.25703e+05 3.13364e+04 -9.43668e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 4.82230e+01 2.07733e-04 DD step 33468499 load imb.: force 18.3% Step Time Lambda 33468500 669370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19647e+03 1.23944e+04 2.55036e+01 8.39886e+01 -9.14492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46946e+04 -1.54362e+04 -1.25880e+05 3.13860e+04 -9.44936e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 -8.05249e+01 1.90486e-04 DD step 33468999 load imb.: force 17.9% Step Time Lambda 33469000 669380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14701e+03 1.21156e+04 3.64779e+01 4.25230e+01 -9.10037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43364e+04 -1.52003e+04 -1.25199e+05 3.16977e+04 -9.35011e+04 Temperature Pressure (bar) Constr. rmsd 3.03204e+02 1.02669e+02 2.05416e-04 DD step 33469499 load imb.: force 18.9% Step Time Lambda 33469500 669390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98064e+03 1.21948e+04 3.96470e+01 7.21727e+01 -9.10632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48464e+04 -1.52683e+04 -1.25891e+05 3.09105e+04 -9.49801e+04 Temperature Pressure (bar) Constr. rmsd 2.95674e+02 -2.65017e+01 1.92140e-04 DD step 33469999 load imb.: force 17.7% Step Time Lambda 33470000 669400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04091e+03 1.22997e+04 3.07917e+01 4.30273e+01 -9.13932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51658e+04 -1.53073e+04 -1.26452e+05 3.19957e+04 -9.44562e+04 Temperature Pressure (bar) Constr. rmsd 3.06055e+02 -3.09278e+00 2.00593e-04 DD step 33470499 load imb.: force 22.5% Step Time Lambda 33470500 669410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83508e+03 1.24201e+04 2.25203e+01 8.11747e+01 -9.07914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52907e+04 -1.53185e+04 -1.26042e+05 3.15008e+04 -9.45410e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 -8.61511e+01 1.85491e-04 DD step 33470999 load imb.: force 26.6% Step Time Lambda 33471000 669420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98169e+03 1.23083e+04 3.80345e+01 7.77246e+01 -9.07742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48733e+04 -1.53672e+04 -1.25609e+05 3.11764e+04 -9.44325e+04 Temperature Pressure (bar) Constr. rmsd 2.98218e+02 -7.57888e+01 1.85119e-04 DD step 33471499 load imb.: force 23.3% Step Time Lambda 33471500 669430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83869e+03 1.22799e+04 4.66004e+01 8.43155e+01 -9.08470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38542e+04 -1.50435e+04 -1.24495e+05 3.11764e+04 -9.33188e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 -4.77525e+01 2.01859e-04 DD step 33471999 load imb.: force 22.0% Step Time Lambda 33472000 669440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27216e+03 1.21503e+04 3.94164e+01 6.40084e+01 -9.17436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42233e+04 -1.52875e+04 -1.25728e+05 3.17253e+04 -9.40032e+04 Temperature Pressure (bar) Constr. rmsd 3.03468e+02 6.91252e-01 1.95163e-04 DD step 33472499 load imb.: force 21.7% Step Time Lambda 33472500 669450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16146e+03 1.23315e+04 3.12190e+01 5.93886e+01 -9.16981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50366e+04 -1.54741e+04 -1.26625e+05 3.17076e+04 -9.49177e+04 Temperature Pressure (bar) Constr. rmsd 3.03299e+02 -8.03347e+01 2.01230e-04 DD step 33472999 load imb.: force 19.6% Step Time Lambda 33473000 669460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21710e+03 1.22546e+04 3.91113e+01 6.63178e+01 -9.08028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50655e+04 -1.53871e+04 -1.25678e+05 3.14727e+04 -9.42056e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 -5.30817e+01 1.97389e-04 DD step 33473499 load imb.: force 24.9% Step Time Lambda 33473500 669470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16920e+03 1.24596e+04 5.65786e+01 5.14299e+01 -9.13082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50170e+04 -1.53445e+04 -1.25933e+05 3.12373e+04 -9.46956e+04 Temperature Pressure (bar) Constr. rmsd 2.98800e+02 -7.46113e+01 2.08845e-04 DD step 33473999 load imb.: force 18.7% Step Time Lambda 33474000 669480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98289e+03 1.24018e+04 2.94548e+01 6.59944e+01 -9.07403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46653e+04 -1.53412e+04 -1.25267e+05 3.20242e+04 -9.32425e+04 Temperature Pressure (bar) Constr. rmsd 3.06327e+02 -7.40555e+01 1.98733e-04 DD step 33474499 load imb.: force 20.3% Step Time Lambda 33474500 669490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13644e+03 1.22443e+04 4.44070e+01 6.32812e+01 -9.14480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45780e+04 -1.52559e+04 -1.25794e+05 3.19032e+04 -9.38903e+04 Temperature Pressure (bar) Constr. rmsd 3.05169e+02 -9.05398e+01 1.96935e-04 DD step 33474999 load imb.: force 24.5% Step Time Lambda 33475000 669500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24460e+03 1.23873e+04 2.39692e+01 4.97931e+01 -9.15047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49466e+04 -1.53726e+04 -1.26118e+05 3.17670e+04 -9.43513e+04 Temperature Pressure (bar) Constr. rmsd 3.03867e+02 2.21501e+01 2.04658e-04 DD step 33475499 load imb.: force 18.2% Step Time Lambda 33475500 669510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13248e+03 1.21331e+04 3.78767e+01 7.04195e+01 -9.18465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48035e+04 -1.53100e+04 -1.26586e+05 3.16538e+04 -9.49325e+04 Temperature Pressure (bar) Constr. rmsd 3.02784e+02 -4.46088e+01 1.85928e-04 DD step 33475999 load imb.: force 23.2% Step Time Lambda 33476000 669520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04460e+03 1.23431e+04 4.96245e+01 8.00990e+01 -9.12864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50978e+04 -1.52548e+04 -1.26122e+05 3.08348e+04 -9.52867e+04 Temperature Pressure (bar) Constr. rmsd 2.94950e+02 7.39120e+01 1.93535e-04 DD step 33476499 load imb.: force 23.4% Step Time Lambda 33476500 669530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00972e+03 1.24935e+04 2.78585e+01 4.60997e+01 -9.08949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52432e+04 -1.53074e+04 -1.25868e+05 3.16344e+04 -9.42340e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 6.91348e+01 1.94266e-04 DD step 33476999 load imb.: force 22.8% Step Time Lambda 33477000 669540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07823e+03 1.26008e+04 3.91978e+01 4.62505e+01 -9.09688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56253e+04 -1.55361e+04 -1.26366e+05 3.15489e+04 -9.48167e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 4.95470e+00 1.90353e-04 DD step 33477499 load imb.: force 21.7% Step Time Lambda 33477500 669550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00548e+03 1.26000e+04 3.00414e+01 5.92155e+01 -9.10481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52928e+04 -1.54156e+04 -1.26062e+05 3.12459e+04 -9.48159e+04 Temperature Pressure (bar) Constr. rmsd 2.98882e+02 -5.72940e+01 2.09733e-04 DD step 33477999 load imb.: force 22.5% Step Time Lambda 33478000 669560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97089e+03 1.22110e+04 3.78729e+01 6.10748e+01 -9.02937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48026e+04 -1.52871e+04 -1.25102e+05 3.12659e+04 -9.38366e+04 Temperature Pressure (bar) Constr. rmsd 2.99074e+02 -6.70130e+01 1.84691e-04 DD step 33478499 load imb.: force 23.0% Step Time Lambda 33478500 669570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00277e+03 1.23184e+04 2.52768e+01 6.98956e+01 -9.12705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46274e+04 -1.52160e+04 -1.25698e+05 3.16983e+04 -9.39992e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 -5.60894e+01 2.01106e-04 DD step 33478999 load imb.: force 22.1% Step Time Lambda 33479000 669580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17731e+03 1.22472e+04 5.55906e+01 6.14027e+01 -9.09010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45478e+04 -1.53030e+04 -1.25210e+05 3.16453e+04 -9.35650e+04 Temperature Pressure (bar) Constr. rmsd 3.02703e+02 3.96797e+01 1.96453e-04 DD step 33479499 load imb.: force 21.8% Step Time Lambda 33479500 669590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08984e+03 1.23298e+04 2.96431e+01 4.86211e+01 -9.15793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43768e+04 -1.51995e+04 -1.25658e+05 3.20711e+04 -9.35866e+04 Temperature Pressure (bar) Constr. rmsd 3.06775e+02 -1.68804e+01 2.10747e-04 DD step 33479999 load imb.: force 22.0% Step Time Lambda 33480000 669600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91436e+03 1.22417e+04 1.95375e+01 5.60859e+01 -9.12957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48654e+04 -1.53075e+04 -1.26237e+05 3.16068e+04 -9.46301e+04 Temperature Pressure (bar) Constr. rmsd 3.02334e+02 -5.30911e+01 1.96680e-04 DD step 33480499 load imb.: force 21.0% Step Time Lambda 33480500 669610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16214e+03 1.23079e+04 3.37333e+01 7.17971e+01 -9.10498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48431e+04 -1.54682e+04 -1.25786e+05 3.14141e+04 -9.43715e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 9.62084e+01 1.93957e-04 DD step 33480999 load imb.: force 24.6% Step Time Lambda 33481000 669620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93481e+03 1.24315e+04 4.53791e+01 5.28613e+01 -9.12840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53312e+04 -1.53771e+04 -1.26528e+05 3.11894e+04 -9.53384e+04 Temperature Pressure (bar) Constr. rmsd 2.98342e+02 1.72488e+01 1.98707e-04 DD step 33481499 load imb.: force 23.6% Step Time Lambda 33481500 669630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81738e+03 1.20886e+04 4.01127e+01 4.81808e+01 -9.09005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46075e+04 -1.51939e+04 -1.25708e+05 3.11942e+04 -9.45134e+04 Temperature Pressure (bar) Constr. rmsd 2.98388e+02 5.99124e+01 1.92943e-04 DD step 33481999 load imb.: force 18.9% Step Time Lambda 33482000 669640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91322e+03 1.23949e+04 4.57420e+01 4.05782e+01 -9.11429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55790e+04 -1.53389e+04 -1.26666e+05 3.15336e+04 -9.51328e+04 Temperature Pressure (bar) Constr. rmsd 3.01634e+02 -4.70617e+01 2.01013e-04 DD step 33482499 load imb.: force 23.8% Step Time Lambda 33482500 669650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16461e+03 1.22821e+04 3.28454e+01 6.17363e+01 -9.14493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51705e+04 -1.53141e+04 -1.26393e+05 3.16274e+04 -9.47652e+04 Temperature Pressure (bar) Constr. rmsd 3.02531e+02 4.94464e+01 1.96232e-04 DD step 33482999 load imb.: force 16.2% Step Time Lambda 33483000 669660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03116e+03 1.23852e+04 3.44694e+01 5.10134e+01 -9.14346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43977e+04 -1.53812e+04 -1.25712e+05 3.16924e+04 -9.40192e+04 Temperature Pressure (bar) Constr. rmsd 3.03153e+02 4.84395e-01 2.02554e-04 DD step 33483499 load imb.: force 16.7% Step Time Lambda 33483500 669670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16817e+03 1.23352e+04 5.89032e+01 5.68460e+01 -9.09620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47429e+04 -1.53670e+04 -1.25453e+05 3.12573e+04 -9.41954e+04 Temperature Pressure (bar) Constr. rmsd 2.98992e+02 -6.70217e+01 1.86082e-04 DD step 33483999 load imb.: force 19.5% Step Time Lambda 33484000 669680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05156e+03 1.22421e+04 2.08505e+01 5.53317e+01 -9.08136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47364e+04 -1.53083e+04 -1.25488e+05 3.17470e+04 -9.37415e+04 Temperature Pressure (bar) Constr. rmsd 3.03676e+02 1.09876e+01 1.97620e-04 DD step 33484499 load imb.: force 20.2% Step Time Lambda 33484500 669690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95243e+03 1.23018e+04 2.15341e+01 6.23830e+01 -9.10608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48947e+04 -1.53074e+04 -1.25925e+05 3.17737e+04 -9.41510e+04 Temperature Pressure (bar) Constr. rmsd 3.03931e+02 -4.15100e+01 1.96249e-04 DD step 33484999 load imb.: force 19.8% Step Time Lambda 33485000 669700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97461e+03 1.22275e+04 2.34285e+01 6.73845e+01 -9.11039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51900e+04 -1.51691e+04 -1.26170e+05 3.13215e+04 -9.48486e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 -1.32992e+01 1.93703e-04 DD step 33485499 load imb.: force 18.4% Step Time Lambda 33485500 669710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96564e+03 1.22248e+04 2.75300e+01 6.10932e+01 -9.09891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49113e+04 -1.52460e+04 -1.25867e+05 3.15268e+04 -9.43405e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 2.81563e+01 2.09080e-04 DD step 33485999 load imb.: force 21.5% Step Time Lambda 33486000 669720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04294e+03 1.24219e+04 3.18492e+01 7.20736e+01 -9.12210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49715e+04 -1.53809e+04 -1.26005e+05 3.16005e+04 -9.44041e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 1.00843e+02 1.95416e-04 DD step 33486499 load imb.: force 26.9% Step Time Lambda 33486500 669730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84172e+03 1.22519e+04 2.88132e+01 5.89969e+01 -9.09787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45890e+04 -1.50669e+04 -1.25453e+05 3.12272e+04 -9.42260e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 -1.47540e+01 1.83692e-04 DD step 33486999 load imb.: force 22.4% Step Time Lambda 33487000 669740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87384e+03 1.21928e+04 4.69897e+01 7.16726e+01 -9.14225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44200e+04 -1.53256e+04 -1.25983e+05 3.20090e+04 -9.39738e+04 Temperature Pressure (bar) Constr. rmsd 3.06181e+02 3.10408e+01 1.96056e-04 DD step 33487499 load imb.: force 19.3% Step Time Lambda 33487500 669750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23417e+03 1.22760e+04 2.36611e+01 6.00852e+01 -9.12055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50636e+04 -1.53129e+04 -1.25988e+05 3.09934e+04 -9.49947e+04 Temperature Pressure (bar) Constr. rmsd 2.96467e+02 -5.58135e+01 1.97778e-04 DD step 33487999 load imb.: force 22.2% Step Time Lambda 33488000 669760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19740e+03 1.22069e+04 2.09042e+01 6.80993e+01 -9.12237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51582e+04 -1.53030e+04 -1.26192e+05 3.14287e+04 -9.47630e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 3.71863e+01 2.10109e-04 DD step 33488499 load imb.: force 20.4% Step Time Lambda 33488500 669770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24558e+03 1.23315e+04 2.21684e+01 4.78559e+01 -9.14740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47470e+04 -1.52549e+04 -1.25829e+05 3.11688e+04 -9.46599e+04 Temperature Pressure (bar) Constr. rmsd 2.98145e+02 -5.44974e+01 1.91294e-04 DD step 33488999 load imb.: force 24.6% Step Time Lambda 33489000 669780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96437e+03 1.23478e+04 3.27616e+01 5.47127e+01 -9.09172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46107e+04 -1.52742e+04 -1.25402e+05 3.17464e+04 -9.36560e+04 Temperature Pressure (bar) Constr. rmsd 3.03670e+02 8.93357e+01 1.94988e-04 DD step 33489499 load imb.: force 18.2% Step Time Lambda 33489500 669790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02228e+03 1.21183e+04 4.12215e+01 6.71938e+01 -9.10740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42775e+04 -1.52454e+04 -1.25348e+05 3.20090e+04 -9.33389e+04 Temperature Pressure (bar) Constr. rmsd 3.06182e+02 -9.01750e+01 2.03375e-04 DD step 33489999 load imb.: force 17.3% Step Time Lambda 33490000 669800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99469e+03 1.21571e+04 3.18408e+01 5.44638e+01 -9.10889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45250e+04 -1.52684e+04 -1.25644e+05 3.09558e+04 -9.46884e+04 Temperature Pressure (bar) Constr. rmsd 2.96107e+02 1.34404e+01 1.92639e-04 DD step 33490499 load imb.: force 16.9% Step Time Lambda 33490500 669810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01475e+03 1.24477e+04 4.90076e+01 6.09640e+01 -9.13143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47256e+04 -1.53572e+04 -1.25825e+05 3.14008e+04 -9.44238e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 -6.59075e+01 2.03717e-04 DD step 33490999 load imb.: force 20.2% Step Time Lambda 33491000 669820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78751e+03 1.21245e+04 4.48242e+01 7.85904e+01 -9.10465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50533e+04 -1.52229e+04 -1.26287e+05 3.15733e+04 -9.47139e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 9.70824e+01 2.02664e-04 DD step 33491499 load imb.: force 22.1% Step Time Lambda 33491500 669830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97908e+03 1.22434e+04 3.23887e+01 6.18213e+01 -9.09206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46905e+04 -1.53200e+04 -1.25614e+05 3.09452e+04 -9.46692e+04 Temperature Pressure (bar) Constr. rmsd 2.96006e+02 1.21815e+01 1.99852e-04 DD step 33491999 load imb.: force 17.4% Step Time Lambda 33492000 669840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08032e+03 1.20962e+04 4.51560e+01 7.09343e+01 -9.18004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38644e+04 -1.51910e+04 -1.25563e+05 3.14333e+04 -9.41298e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 -6.00528e+01 1.97792e-04 DD step 33492499 load imb.: force 22.8% Step Time Lambda 33492500 669850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06057e+03 1.24450e+04 2.90216e+01 6.38590e+01 -9.12454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55678e+04 -1.54154e+04 -1.26630e+05 3.14442e+04 -9.51860e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 -3.47436e+01 1.98404e-04 DD step 33492999 load imb.: force 20.6% Step Time Lambda 33493000 669860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01139e+03 1.24460e+04 3.64142e+01 6.28958e+01 -9.03726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50648e+04 -1.54384e+04 -1.25319e+05 3.09186e+04 -9.44005e+04 Temperature Pressure (bar) Constr. rmsd 2.95752e+02 -7.67612e+01 2.00717e-04 DD step 33493499 load imb.: force 22.6% Step Time Lambda 33493500 669870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10475e+03 1.22307e+04 2.82938e+01 7.20411e+01 -9.12306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48371e+04 -1.53240e+04 -1.25956e+05 3.11935e+04 -9.47624e+04 Temperature Pressure (bar) Constr. rmsd 2.98381e+02 -7.92107e+00 1.92630e-04 DD step 33493999 load imb.: force 19.9% Step Time Lambda 33494000 669880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06815e+03 1.24791e+04 4.84126e+01 6.86295e+01 -9.04345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53029e+04 -1.53591e+04 -1.25432e+05 3.16554e+04 -9.37768e+04 Temperature Pressure (bar) Constr. rmsd 3.02799e+02 4.23100e+01 1.97529e-04 DD step 33494499 load imb.: force 20.1% Step Time Lambda 33494500 669890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07045e+03 1.22632e+04 4.40110e+01 6.33090e+01 -9.17229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49850e+04 -1.53188e+04 -1.26586e+05 3.15024e+04 -9.50834e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 8.22266e+01 1.90734e-04 DD step 33494999 load imb.: force 22.1% Step Time Lambda 33495000 669900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03001e+03 1.21728e+04 2.92507e+01 5.76251e+01 -9.09726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47041e+04 -1.51901e+04 -1.25577e+05 3.15950e+04 -9.39820e+04 Temperature Pressure (bar) Constr. rmsd 3.02222e+02 -2.86549e+01 2.01516e-04 DD step 33495499 load imb.: force 18.3% Step Time Lambda 33495500 669910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92953e+03 1.22210e+04 3.69467e+01 6.25357e+01 -9.14225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48377e+04 -1.52841e+04 -1.26294e+05 3.12126e+04 -9.50817e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 7.28397e-01 1.95184e-04 DD step 33495999 load imb.: force 23.3% Step Time Lambda 33496000 669920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95090e+03 1.22317e+04 3.97420e+01 6.36945e+01 -9.09553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49689e+04 -1.52362e+04 -1.25874e+05 3.14352e+04 -9.44391e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 8.79108e+00 1.99461e-04 DD step 33496499 load imb.: force 18.7% Step Time Lambda 33496500 669930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95231e+03 1.22816e+04 2.97287e+01 5.32297e+01 -9.14596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48527e+04 -1.53196e+04 -1.26315e+05 3.12497e+04 -9.50653e+04 Temperature Pressure (bar) Constr. rmsd 2.98919e+02 1.55668e+01 2.03230e-04 DD step 33496999 load imb.: force 18.8% Step Time Lambda 33497000 669940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16137e+03 1.23048e+04 3.52228e+01 7.93511e+01 -9.08051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43920e+04 -1.52868e+04 -1.24903e+05 3.14727e+04 -9.34305e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 3.97379e+01 1.96091e-04 DD step 33497499 load imb.: force 19.2% Step Time Lambda 33497500 669950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24561e+03 1.21563e+04 4.22853e+01 4.93354e+01 -9.10599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48134e+04 -1.53187e+04 -1.25698e+05 3.11890e+04 -9.45095e+04 Temperature Pressure (bar) Constr. rmsd 2.98338e+02 -2.61707e+01 1.90658e-04 DD step 33497999 load imb.: force 16.7% Step Time Lambda 33498000 669960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14486e+03 1.23237e+04 5.37131e+01 6.42064e+01 -9.09854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51472e+04 -1.53475e+04 -1.25894e+05 3.13475e+04 -9.45462e+04 Temperature Pressure (bar) Constr. rmsd 2.99854e+02 -9.97130e+01 1.91935e-04 DD step 33498499 load imb.: force 18.2% Step Time Lambda 33498500 669970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90883e+03 1.20447e+04 3.80529e+01 6.72465e+01 -9.08180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47868e+04 -1.51825e+04 -1.25729e+05 3.15022e+04 -9.42263e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 3.30174e+01 1.95221e-04 DD step 33498999 load imb.: force 21.4% Step Time Lambda 33499000 669980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08116e+03 1.22777e+04 3.08070e+01 6.83803e+01 -9.10009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.53715e+04 -1.25685e+05 3.11572e+04 -9.45273e+04 Temperature Pressure (bar) Constr. rmsd 2.98034e+02 -8.84356e+01 1.98114e-04 DD step 33499499 load imb.: force 17.9% Step Time Lambda 33499500 669990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05547e+03 1.21104e+04 3.36802e+01 1.04432e+02 -9.10575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44634e+04 -1.52002e+04 -1.25417e+05 3.12618e+04 -9.41554e+04 Temperature Pressure (bar) Constr. rmsd 2.99034e+02 3.43800e+01 1.88436e-04 DD step 33499999 load imb.: force 23.7% Step Time Lambda 33500000 670000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10481e+03 1.24604e+04 2.90149e+01 8.45933e+01 -9.11864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53466e+04 -1.54541e+04 -1.26308e+05 3.11458e+04 -9.51626e+04 Temperature Pressure (bar) Constr. rmsd 2.97925e+02 1.13647e+02 2.11034e-04 DD step 33500499 load imb.: force 26.7% Step Time Lambda 33500500 670010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93120e+03 1.22354e+04 3.27512e+01 7.86637e+01 -9.09711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44957e+04 -1.52258e+04 -1.25415e+05 3.09449e+04 -9.44697e+04 Temperature Pressure (bar) Constr. rmsd 2.96003e+02 -4.95356e+01 1.98521e-04 DD step 33500999 load imb.: force 17.1% Step Time Lambda 33501000 670020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29456e+03 1.21835e+04 4.77315e+01 5.36835e+01 -9.12835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46758e+04 -1.53062e+04 -1.25686e+05 3.13021e+04 -9.43838e+04 Temperature Pressure (bar) Constr. rmsd 2.99420e+02 -3.16410e+01 1.94515e-04 DD step 33501499 load imb.: force 24.7% Step Time Lambda 33501500 670030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95420e+03 1.23750e+04 3.95653e+01 6.30416e+01 -9.08616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47243e+04 -1.52465e+04 -1.25401e+05 3.16285e+04 -9.37722e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 1.14174e+02 2.08580e-04 DD step 33501999 load imb.: force 20.2% Step Time Lambda 33502000 670040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17463e+03 1.22463e+04 4.43731e+01 5.80013e+01 -9.11351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44366e+04 -1.52422e+04 -1.25291e+05 3.12319e+04 -9.40586e+04 Temperature Pressure (bar) Constr. rmsd 2.98749e+02 9.01469e+01 1.90383e-04 DD step 33502499 load imb.: force 25.0% Step Time Lambda 33502500 670050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08803e+03 1.21513e+04 2.94993e+01 6.84287e+01 -9.06869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46578e+04 -1.52181e+04 -1.25226e+05 3.11789e+04 -9.40466e+04 Temperature Pressure (bar) Constr. rmsd 2.98241e+02 4.23987e+01 1.98246e-04 DD step 33502999 load imb.: force 21.9% Step Time Lambda 33503000 670060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08086e+03 1.23279e+04 4.22498e+01 6.83421e+01 -9.15607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47513e+04 -1.53719e+04 -1.26164e+05 3.15494e+04 -9.46151e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 -9.92517e+01 1.88432e-04 DD step 33503499 load imb.: force 24.3% Step Time Lambda 33503500 670070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03433e+03 1.22460e+04 3.07523e+01 6.25474e+01 -9.11057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51071e+04 -1.52320e+04 -1.26071e+05 3.13404e+04 -9.47307e+04 Temperature Pressure (bar) Constr. rmsd 2.99786e+02 -2.34022e+01 1.97318e-04 DD step 33503999 load imb.: force 20.0% Step Time Lambda 33504000 670080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16469e+03 1.24238e+04 2.57421e+01 6.38398e+01 -9.11430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57051e+04 -1.54150e+04 -1.26585e+05 3.11863e+04 -9.53986e+04 Temperature Pressure (bar) Constr. rmsd 2.98313e+02 -1.05852e+01 1.85565e-04 DD step 33504499 load imb.: force 24.8% Step Time Lambda 33504500 670090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04075e+03 1.24727e+04 2.19920e+01 8.87612e+01 -9.12195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46480e+04 -1.53791e+04 -1.25622e+05 3.09677e+04 -9.46547e+04 Temperature Pressure (bar) Constr. rmsd 2.96221e+02 3.22226e+01 1.82960e-04 DD step 33504999 load imb.: force 19.3% Step Time Lambda 33505000 670100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99338e+03 1.23899e+04 4.64351e+01 5.80323e+01 -9.11623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46542e+04 -1.52391e+04 -1.25568e+05 3.13144e+04 -9.42536e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 -5.88753e+01 1.88306e-04 DD step 33505499 load imb.: force 20.0% Step Time Lambda 33505500 670110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97900e+03 1.23356e+04 3.52916e+01 6.72259e+01 -9.10193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47817e+04 -1.52950e+04 -1.25679e+05 3.13770e+04 -9.43019e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 1.76856e+01 1.81755e-04 DD step 33505999 load imb.: force 23.3% Step Time Lambda 33506000 670120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08652e+03 1.22233e+04 3.56285e+01 5.52158e+01 -9.13450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49592e+04 -1.51280e+04 -1.26032e+05 3.16155e+04 -9.44161e+04 Temperature Pressure (bar) Constr. rmsd 3.02418e+02 8.93477e+01 2.00757e-04 DD step 33506499 load imb.: force 18.1% Step Time Lambda 33506500 670130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93687e+03 1.21386e+04 5.49487e+01 6.54240e+01 -9.08511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43229e+04 -1.50551e+04 -1.25033e+05 3.12561e+04 -9.37771e+04 Temperature Pressure (bar) Constr. rmsd 2.98980e+02 6.14623e+01 1.84651e-04 DD step 33506999 load imb.: force 17.5% Step Time Lambda 33507000 670140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01685e+03 1.22975e+04 4.17821e+01 5.55988e+01 -9.11571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47855e+04 -1.52742e+04 -1.25805e+05 3.15726e+04 -9.42324e+04 Temperature Pressure (bar) Constr. rmsd 3.02008e+02 -9.96813e+01 1.95242e-04 DD step 33507499 load imb.: force 24.0% Step Time Lambda 33507500 670150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89480e+03 1.21240e+04 4.53017e+01 4.37531e+01 -9.08945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46261e+04 -1.51310e+04 -1.25544e+05 3.14455e+04 -9.40983e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 -9.00700e+01 1.85913e-04 DD step 33507999 load imb.: force 18.6% Step Time Lambda 33508000 670160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10732e+03 1.24196e+04 4.61412e+01 5.02650e+01 -9.10344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49967e+04 -1.53615e+04 -1.25769e+05 3.12470e+04 -9.45223e+04 Temperature Pressure (bar) Constr. rmsd 2.98893e+02 -4.24643e+01 1.89753e-04 DD step 33508499 load imb.: force 23.5% Step Time Lambda 33508500 670170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22276e+03 1.21280e+04 5.00600e+01 4.98335e+01 -9.12206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47748e+04 -1.53422e+04 -1.25887e+05 3.13124e+04 -9.45745e+04 Temperature Pressure (bar) Constr. rmsd 2.99519e+02 1.15154e+00 1.94559e-04 DD step 33508999 load imb.: force 18.1% Step Time Lambda 33509000 670180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28849e+03 1.23922e+04 3.00147e+01 6.74019e+01 -9.10242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52118e+04 -1.53494e+04 -1.25807e+05 3.15620e+04 -9.42453e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 7.68109e+00 1.98590e-04 DD step 33509499 load imb.: force 21.3% Step Time Lambda 33509500 670190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96255e+03 1.24703e+04 4.21337e+01 5.43737e+01 -9.12562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50193e+04 -1.52261e+04 -1.25972e+05 3.13478e+04 -9.46244e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 -4.75252e+01 2.04148e-04 DD step 33509999 load imb.: force 25.3% Step Time Lambda 33510000 670200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95381e+03 1.20632e+04 3.37364e+01 6.70266e+01 -9.08775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46318e+04 -1.51577e+04 -1.25549e+05 3.16778e+04 -9.38715e+04 Temperature Pressure (bar) Constr. rmsd 3.03014e+02 -3.25922e+01 1.90745e-04 DD step 33510499 load imb.: force 19.8% Step Time Lambda 33510500 670210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00571e+03 1.24313e+04 3.77054e+01 6.88953e+01 -9.11186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44809e+04 -1.53451e+04 -1.25401e+05 3.14565e+04 -9.39445e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 -1.74650e+02 1.98189e-04 DD step 33510999 load imb.: force 24.0% Step Time Lambda 33511000 670220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00865e+03 1.21802e+04 3.18765e+01 7.23296e+01 -9.06997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47157e+04 -1.51404e+04 -1.25263e+05 3.15613e+04 -9.37015e+04 Temperature Pressure (bar) Constr. rmsd 3.01899e+02 2.70754e+01 1.95029e-04 DD step 33511499 load imb.: force 25.3% Step Time Lambda 33511500 670230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95651e+03 1.23106e+04 3.16630e+01 7.27994e+01 -9.08305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50038e+04 -1.53883e+04 -1.25851e+05 3.11214e+04 -9.47295e+04 Temperature Pressure (bar) Constr. rmsd 2.97691e+02 8.14891e+00 1.95822e-04 DD step 33511999 load imb.: force 20.9% Step Time Lambda 33512000 670240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03621e+03 1.24065e+04 3.20252e+01 6.97138e+01 -9.06336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46476e+04 -1.51298e+04 -1.24867e+05 3.13573e+04 -9.35092e+04 Temperature Pressure (bar) Constr. rmsd 2.99948e+02 -8.95161e+01 1.83323e-04 DD step 33512499 load imb.: force 17.4% Step Time Lambda 33512500 670250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04050e+03 1.23658e+04 3.32046e+01 4.92226e+01 -9.11833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49697e+04 -1.53903e+04 -1.26055e+05 3.15536e+04 -9.45009e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 4.43799e+01 2.21803e-04 DD step 33512999 load imb.: force 19.4% Step Time Lambda 33513000 670260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86693e+03 1.25284e+04 3.46550e+01 5.32251e+01 -9.05215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54592e+04 -1.53387e+04 -1.25836e+05 3.13340e+04 -9.45023e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 6.24634e+00 1.92168e-04 DD step 33513499 load imb.: force 19.7% Step Time Lambda 33513500 670270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94161e+03 1.24344e+04 3.71227e+01 5.09599e+01 -9.07834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51125e+04 -1.53612e+04 -1.25793e+05 3.14394e+04 -9.43536e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 -6.73549e-01 1.94592e-04 DD step 33513999 load imb.: force 20.3% Step Time Lambda 33514000 670280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27017e+03 1.23226e+04 3.40886e+01 4.53736e+01 -9.08472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47291e+04 -1.53752e+04 -1.25279e+05 3.15476e+04 -9.37317e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 2.08413e+01 2.04008e-04 DD step 33514499 load imb.: force 23.8% Step Time Lambda 33514500 670290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20056e+03 1.23884e+04 3.10157e+01 5.58138e+01 -9.12016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50233e+04 -1.52961e+04 -1.25845e+05 3.20549e+04 -9.37903e+04 Temperature Pressure (bar) Constr. rmsd 3.06620e+02 1.10445e+02 1.90997e-04 DD step 33514999 load imb.: force 16.9% Step Time Lambda 33515000 670300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81117e+03 1.23750e+04 4.59722e+01 5.29181e+01 -9.09193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45256e+04 -1.51714e+04 -1.25331e+05 3.12072e+04 -9.41241e+04 Temperature Pressure (bar) Constr. rmsd 2.98512e+02 -1.72083e+02 1.84983e-04 DD step 33515499 load imb.: force 17.9% Step Time Lambda 33515500 670310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04384e+03 1.24852e+04 3.46354e+01 5.58504e+01 -9.07515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54913e+04 -1.53847e+04 -1.26008e+05 3.16879e+04 -9.43201e+04 Temperature Pressure (bar) Constr. rmsd 3.03110e+02 3.33261e+01 2.00989e-04 DD step 33515999 load imb.: force 19.9% Step Time Lambda 33516000 670320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89642e+03 1.21696e+04 4.44638e+01 4.40864e+01 -9.11834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52767e+04 -1.51076e+04 -1.26413e+05 3.15929e+04 -9.48202e+04 Temperature Pressure (bar) Constr. rmsd 3.02201e+02 4.45180e+01 1.93573e-04 DD step 33516499 load imb.: force 20.5% Step Time Lambda 33516500 670330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06408e+03 1.23563e+04 4.03931e+01 3.93661e+01 -9.15296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50235e+04 -1.53416e+04 -1.26395e+05 3.15757e+04 -9.48189e+04 Temperature Pressure (bar) Constr. rmsd 3.02037e+02 8.88280e+01 2.02962e-04 DD step 33516999 load imb.: force 23.0% Step Time Lambda 33517000 670340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93442e+03 1.23828e+04 5.99519e+01 5.51841e+01 -9.10936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56496e+04 -1.52910e+04 -1.26602e+05 3.12695e+04 -9.53324e+04 Temperature Pressure (bar) Constr. rmsd 2.99108e+02 -5.01226e+01 1.97332e-04 DD step 33517499 load imb.: force 19.0% Step Time Lambda 33517500 670350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15885e+03 1.23041e+04 3.53607e+01 4.69324e+01 -9.10295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48912e+04 -1.52588e+04 -1.25634e+05 3.10338e+04 -9.46005e+04 Temperature Pressure (bar) Constr. rmsd 2.96853e+02 -6.37992e+01 1.85111e-04 DD step 33517999 load imb.: force 20.3% Step Time Lambda 33518000 670360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92550e+03 1.24464e+04 4.49343e+01 5.79254e+01 -9.15148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46184e+04 -1.52846e+04 -1.25943e+05 3.10789e+04 -9.48642e+04 Temperature Pressure (bar) Constr. rmsd 2.97285e+02 -2.92512e+01 1.91803e-04 DD step 33518499 load imb.: force 22.8% Step Time Lambda 33518500 670370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95522e+03 1.23717e+04 3.39281e+01 6.45255e+01 -9.06891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52230e+04 -1.52442e+04 -1.25731e+05 3.11694e+04 -9.45615e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 7.92650e+01 1.83228e-04 DD step 33518999 load imb.: force 22.4% Step Time Lambda 33519000 670380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94992e+03 1.23384e+04 2.38223e+01 6.02167e+01 -9.09211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41271e+04 -1.52129e+04 -1.24889e+05 3.14662e+04 -9.34226e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 5.07977e+01 1.94712e-04 DD step 33519499 load imb.: force 21.6% Step Time Lambda 33519500 670390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92872e+03 1.23015e+04 4.32597e+01 4.75436e+01 -9.12271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47923e+04 -1.52931e+04 -1.25991e+05 3.19069e+04 -9.40845e+04 Temperature Pressure (bar) Constr. rmsd 3.05205e+02 2.00322e+01 1.90360e-04 DD step 33519999 load imb.: force 20.6% Step Time Lambda 33520000 670400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04424e+03 1.21554e+04 3.31112e+01 4.51769e+01 -9.10074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45244e+04 -1.52103e+04 -1.25464e+05 3.10103e+04 -9.44538e+04 Temperature Pressure (bar) Constr. rmsd 2.96629e+02 -5.29029e+01 1.99679e-04 DD step 33520499 load imb.: force 21.9% Step Time Lambda 33520500 670410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78382e+03 1.24690e+04 1.91548e+01 7.35525e+01 -9.09367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47987e+04 -1.50490e+04 -1.25439e+05 3.18609e+04 -9.35780e+04 Temperature Pressure (bar) Constr. rmsd 3.04765e+02 1.57229e+01 2.00192e-04 DD step 33520999 load imb.: force 18.3% Step Time Lambda 33521000 670420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15326e+03 1.23085e+04 2.76307e+01 7.67865e+01 -9.11540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49009e+04 -1.52564e+04 -1.25745e+05 3.13306e+04 -9.44145e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 -1.00542e+02 1.92991e-04 DD step 33521499 load imb.: force 21.8% Step Time Lambda 33521500 670430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24755e+03 1.23423e+04 2.50930e+01 4.19864e+01 -9.09380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49712e+04 -1.53892e+04 -1.25642e+05 3.13086e+04 -9.43329e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 2.80527e+00 1.95621e-04 DD step 33521999 load imb.: force 20.3% Step Time Lambda 33522000 670440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08788e+03 1.22912e+04 3.39150e+01 4.91509e+01 -9.08366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49895e+04 -1.52852e+04 -1.25649e+05 3.17796e+04 -9.38695e+04 Temperature Pressure (bar) Constr. rmsd 3.03987e+02 -3.55021e+01 2.02035e-04 DD step 33522499 load imb.: force 20.4% Step Time Lambda 33522500 670450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95164e+03 1.22836e+04 1.93273e+01 5.62180e+01 -9.14999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48178e+04 -1.52555e+04 -1.26262e+05 3.17674e+04 -9.44950e+04 Temperature Pressure (bar) Constr. rmsd 3.03871e+02 -4.28694e+00 2.02402e-04 DD step 33522999 load imb.: force 23.4% Step Time Lambda 33523000 670460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10413e+03 1.20025e+04 3.02632e+01 7.87804e+01 -9.09668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50121e+04 -1.52266e+04 -1.25990e+05 3.11434e+04 -9.48464e+04 Temperature Pressure (bar) Constr. rmsd 2.97902e+02 1.02998e+02 1.96581e-04 DD step 33523499 load imb.: force 19.9% Step Time Lambda 33523500 670470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10150e+03 1.22476e+04 3.63220e+01 4.92628e+01 -9.08286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48898e+04 -1.52610e+04 -1.25545e+05 3.13950e+04 -9.41498e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 4.95671e+01 2.08186e-04 DD step 33523999 load imb.: force 17.7% Step Time Lambda 33524000 670480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91222e+03 1.23137e+04 3.00276e+01 6.66955e+01 -9.09850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47630e+04 -1.51133e+04 -1.25539e+05 3.17179e+04 -9.38208e+04 Temperature Pressure (bar) Constr. rmsd 3.03397e+02 -7.64382e+01 2.05937e-04 DD step 33524499 load imb.: force 19.4% Step Time Lambda 33524500 670490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02520e+03 1.23482e+04 2.60925e+01 5.61565e+01 -9.09553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53416e+04 -1.52209e+04 -1.26062e+05 3.10223e+04 -9.50400e+04 Temperature Pressure (bar) Constr. rmsd 2.96743e+02 1.09214e+02 1.91447e-04 DD step 33524999 load imb.: force 20.9% Step Time Lambda 33525000 670500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87024e+03 1.21691e+04 2.26144e+01 7.06011e+01 -9.15762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39998e+04 -1.50878e+04 -1.25531e+05 3.11563e+04 -9.43749e+04 Temperature Pressure (bar) Constr. rmsd 2.98025e+02 -7.68611e+01 1.96571e-04 DD step 33525499 load imb.: force 20.6% Step Time Lambda 33525500 670510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98256e+03 1.23474e+04 4.88565e+01 5.73392e+01 -9.13703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46577e+04 -1.53190e+04 -1.25911e+05 3.13476e+04 -9.45633e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 -6.77538e+01 1.89641e-04 DD step 33525999 load imb.: force 20.2% Step Time Lambda 33526000 670520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97182e+03 1.24908e+04 2.47691e+01 6.12033e+01 -9.11861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50504e+04 -1.53599e+04 -1.26048e+05 3.14381e+04 -9.46097e+04 Temperature Pressure (bar) Constr. rmsd 3.00721e+02 -5.89818e+00 1.98671e-04 DD step 33526499 load imb.: force 21.4% Step Time Lambda 33526500 670530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05202e+03 1.22606e+04 4.03437e+01 6.86166e+01 -9.15139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47337e+04 -1.52969e+04 -1.26123e+05 3.15256e+04 -9.45972e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 -1.92828e+01 1.94208e-04 DD step 33526999 load imb.: force 21.3% Step Time Lambda 33527000 670540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14735e+03 1.23556e+04 3.89896e+01 8.08809e+01 -9.09742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48358e+04 -1.54225e+04 -1.25610e+05 3.16445e+04 -9.39652e+04 Temperature Pressure (bar) Constr. rmsd 3.02695e+02 8.43878e+01 1.97347e-04 DD step 33527499 load imb.: force 22.8% Step Time Lambda 33527500 670550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99547e+03 1.23333e+04 2.98332e+01 5.43523e+01 -9.11734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50798e+04 -1.53209e+04 -1.26161e+05 3.14282e+04 -9.47330e+04 Temperature Pressure (bar) Constr. rmsd 3.00626e+02 9.69050e+01 1.93115e-04 DD step 33527999 load imb.: force 19.0% Step Time Lambda 33528000 670560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17116e+03 1.20148e+04 5.49749e+01 7.77014e+01 -9.07511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44273e+04 -1.52677e+04 -1.25127e+05 3.13116e+04 -9.38159e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 4.62492e+01 1.86762e-04 DD step 33528499 load imb.: force 20.6% Step Time Lambda 33528500 670570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01428e+03 1.21229e+04 5.93393e+01 9.03191e+01 -9.12673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47064e+04 -1.52686e+04 -1.25955e+05 3.18722e+04 -9.40833e+04 Temperature Pressure (bar) Constr. rmsd 3.04873e+02 8.60959e+01 2.10798e-04 DD step 33528999 load imb.: force 23.2% Step Time Lambda 33529000 670580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25135e+03 1.22045e+04 3.69206e+01 5.11363e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51421e+04 -1.53619e+04 -1.25935e+05 3.18610e+04 -9.40739e+04 Temperature Pressure (bar) Constr. rmsd 3.04766e+02 -2.04956e+01 2.03559e-04 DD step 33529499 load imb.: force 18.8% Step Time Lambda 33529500 670590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24140e+03 1.22989e+04 3.14263e+01 5.55185e+01 -9.14976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47124e+04 -1.54201e+04 -1.26003e+05 3.11942e+04 -9.48086e+04 Temperature Pressure (bar) Constr. rmsd 2.98388e+02 -7.48494e+01 1.99792e-04 DD step 33529999 load imb.: force 17.0% Step Time Lambda 33530000 670600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10067e+03 1.21782e+04 3.92092e+01 4.84076e+01 -9.08100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44889e+04 -1.53063e+04 -1.25239e+05 3.10438e+04 -9.41949e+04 Temperature Pressure (bar) Constr. rmsd 2.96949e+02 3.47989e+01 1.95648e-04 DD step 33530499 load imb.: force 21.1% Step Time Lambda 33530500 670610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17512e+03 1.22803e+04 3.23694e+01 7.57698e+01 -9.13806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52214e+04 -1.53339e+04 -1.26372e+05 3.11188e+04 -9.52534e+04 Temperature Pressure (bar) Constr. rmsd 2.97667e+02 2.38121e+01 2.00600e-04 DD step 33530999 load imb.: force 18.8% Step Time Lambda 33531000 670620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13713e+03 1.21582e+04 2.24286e+01 5.94306e+01 -9.09137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44299e+04 -1.51396e+04 -1.25106e+05 3.17222e+04 -9.33839e+04 Temperature Pressure (bar) Constr. rmsd 3.03438e+02 1.52037e+02 2.07233e-04 DD step 33531499 load imb.: force 17.9% Step Time Lambda 33531500 670630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92492e+03 1.23471e+04 2.79517e+01 6.61671e+01 -9.07364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47552e+04 -1.52456e+04 -1.25371e+05 3.17060e+04 -9.36651e+04 Temperature Pressure (bar) Constr. rmsd 3.03284e+02 -1.83983e+00 1.86000e-04 DD step 33531999 load imb.: force 18.1% Step Time Lambda 33532000 670640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23826e+03 1.23057e+04 4.07961e+01 6.69812e+01 -9.14318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53071e+04 -1.54064e+04 -1.26494e+05 3.13599e+04 -9.51336e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 4.31936e+01 1.91003e-04 DD step 33532499 load imb.: force 22.8% Step Time Lambda 33532500 670650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03904e+03 1.22989e+04 3.12591e+01 4.99830e+01 -9.07662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46743e+04 -1.51953e+04 -1.25217e+05 3.14208e+04 -9.37958e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 -1.16550e+01 2.02802e-04 DD step 33532999 load imb.: force 17.5% Step Time Lambda 33533000 670660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00723e+03 1.20928e+04 4.01615e+01 5.38543e+01 -9.09482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45342e+04 -1.51247e+04 -1.25413e+05 3.11276e+04 -9.42855e+04 Temperature Pressure (bar) Constr. rmsd 2.97751e+02 3.27139e+01 1.89620e-04 DD step 33533499 load imb.: force 28.2% Step Time Lambda 33533500 670670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03684e+03 1.22934e+04 3.54052e+01 5.50960e+01 -9.15172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47608e+04 -1.52276e+04 -1.26085e+05 3.13227e+04 -9.47622e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 2.75403e+01 2.00324e-04 DD step 33533999 load imb.: force 23.0% Step Time Lambda 33534000 670680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86757e+03 1.23678e+04 3.25581e+01 5.99473e+01 -9.13245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50863e+04 -1.52258e+04 -1.26309e+05 3.16160e+04 -9.46928e+04 Temperature Pressure (bar) Constr. rmsd 3.02422e+02 -7.89021e+01 1.98787e-04 DD step 33534499 load imb.: force 23.7% Step Time Lambda 33534500 670690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12587e+03 1.22757e+04 3.05378e+01 4.97541e+01 -9.17234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45322e+04 -1.50655e+04 -1.25839e+05 3.14788e+04 -9.43605e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 -8.56883e+01 1.96061e-04 DD step 33534999 load imb.: force 17.5% Step Time Lambda 33535000 670700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00658e+03 1.23135e+04 2.31064e+01 5.53410e+01 -9.07463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56266e+04 -1.52435e+04 -1.26218e+05 3.10542e+04 -9.51636e+04 Temperature Pressure (bar) Constr. rmsd 2.97049e+02 8.19496e+01 1.91824e-04 DD step 33535499 load imb.: force 23.6% Step Time Lambda 33535500 670710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10925e+03 1.23559e+04 3.37414e+01 8.60088e+01 -9.10867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53860e+04 -1.53681e+04 -1.26256e+05 3.16705e+04 -9.45854e+04 Temperature Pressure (bar) Constr. rmsd 3.02944e+02 -4.28096e+01 1.97196e-04 DD step 33535999 load imb.: force 21.4% Step Time Lambda 33536000 670720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20141e+03 1.23474e+04 5.16978e+01 6.53196e+01 -9.08727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51044e+04 -1.53077e+04 -1.25619e+05 3.14525e+04 -9.41664e+04 Temperature Pressure (bar) Constr. rmsd 3.00859e+02 -3.91278e+01 1.94507e-04 DD step 33536499 load imb.: force 20.8% Step Time Lambda 33536500 670730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08812e+03 1.23120e+04 3.34710e+01 5.85970e+01 -9.14719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52970e+04 -1.53940e+04 -1.26671e+05 3.15684e+04 -9.51023e+04 Temperature Pressure (bar) Constr. rmsd 3.01967e+02 2.10500e+01 1.99280e-04 DD step 33536999 load imb.: force 20.2% Step Time Lambda 33537000 670740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98292e+03 1.23958e+04 3.20863e+01 6.73434e+01 -9.11923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49465e+04 -1.52973e+04 -1.25958e+05 3.17153e+04 -9.42427e+04 Temperature Pressure (bar) Constr. rmsd 3.03372e+02 -3.85450e+01 1.97674e-04 DD step 33537499 load imb.: force 23.2% Step Time Lambda 33537500 670750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02358e+03 1.22246e+04 2.97789e+01 4.75465e+01 -9.13398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44416e+04 -1.50288e+04 -1.25485e+05 3.15703e+04 -9.39144e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 3.04623e+01 1.97446e-04 DD step 33537999 load imb.: force 19.9% Step Time Lambda 33538000 670760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24804e+03 1.23793e+04 2.90868e+01 6.85283e+01 -9.11946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48847e+04 -1.53487e+04 -1.25703e+05 3.13540e+04 -9.43490e+04 Temperature Pressure (bar) Constr. rmsd 2.99916e+02 7.58924e+01 2.00077e-04 DD step 33538499 load imb.: force 21.7% Step Time Lambda 33538500 670770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89196e+03 1.21349e+04 3.74527e+01 5.57373e+01 -9.08209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38328e+04 -1.51501e+04 -1.24684e+05 3.06316e+04 -9.40521e+04 Temperature Pressure (bar) Constr. rmsd 2.93006e+02 -1.28775e+01 1.88950e-04 DD step 33538999 load imb.: force 22.5% Step Time Lambda 33539000 670780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03627e+03 1.25669e+04 4.18981e+01 5.59798e+01 -9.09740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52025e+04 -1.54741e+04 -1.25950e+05 3.11604e+04 -9.47893e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 -8.48755e+01 1.96964e-04 DD step 33539499 load imb.: force 17.2% Step Time Lambda 33539500 670790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22971e+03 1.24616e+04 2.50731e+01 4.76598e+01 -9.10911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50345e+04 -1.55112e+04 -1.25873e+05 3.16052e+04 -9.42675e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 3.62287e+01 2.03565e-04 DD step 33539999 load imb.: force 18.0% Step Time Lambda 33540000 670800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21445e+03 1.24125e+04 3.61244e+01 5.44641e+01 -9.12421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47751e+04 -1.53036e+04 -1.25603e+05 3.18367e+04 -9.37666e+04 Temperature Pressure (bar) Constr. rmsd 3.04534e+02 1.54778e+01 1.88891e-04 DD step 33540499 load imb.: force 20.3% Step Time Lambda 33540500 670810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06693e+03 1.20220e+04 2.69340e+01 7.61265e+01 -9.07185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46329e+04 -1.52054e+04 -1.25365e+05 3.08866e+04 -9.44781e+04 Temperature Pressure (bar) Constr. rmsd 2.95446e+02 2.73554e+01 1.81900e-04 DD step 33540999 load imb.: force 22.3% Step Time Lambda 33541000 670820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24911e+03 1.21903e+04 3.89935e+01 5.85912e+01 -9.10242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50018e+04 -1.52394e+04 -1.25729e+05 3.15283e+04 -9.42003e+04 Temperature Pressure (bar) Constr. rmsd 3.01583e+02 9.20609e+01 1.92968e-04 DD step 33541499 load imb.: force 19.8% Step Time Lambda 33541500 670830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17682e+03 1.21803e+04 4.28222e+01 4.47288e+01 -9.10760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49953e+04 -1.52704e+04 -1.25897e+05 3.14568e+04 -9.44403e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 -1.11762e+02 1.96668e-04 DD step 33541999 load imb.: force 21.0% Step Time Lambda 33542000 670840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12752e+03 1.23639e+04 3.55211e+01 5.19440e+01 -9.13373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44108e+04 -1.52038e+04 -1.25373e+05 3.18636e+04 -9.35093e+04 Temperature Pressure (bar) Constr. rmsd 3.04791e+02 4.65757e+00 1.96090e-04 DD step 33542499 load imb.: force 18.4% Step Time Lambda 33542500 670850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10917e+03 1.22952e+04 4.06649e+01 4.27577e+01 -9.04324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46259e+04 -1.53540e+04 -1.24925e+05 3.11751e+04 -9.37494e+04 Temperature Pressure (bar) Constr. rmsd 2.98205e+02 -8.09059e+01 1.95132e-04 DD step 33542999 load imb.: force 18.3% Step Time Lambda 33543000 670860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14484e+03 1.23320e+04 7.44743e+01 8.02018e+01 -9.11955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51286e+04 -1.53714e+04 -1.26064e+05 3.11520e+04 -9.49120e+04 Temperature Pressure (bar) Constr. rmsd 2.97984e+02 2.30576e+01 2.00110e-04 DD step 33543499 load imb.: force 19.5% Step Time Lambda 33543500 670870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04494e+03 1.23636e+04 4.12378e+01 6.99278e+01 -9.05340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50855e+04 -1.52420e+04 -1.25342e+05 3.15850e+04 -9.37567e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 1.26781e+01 2.02131e-04 DD step 33543999 load imb.: force 21.1% Step Time Lambda 33544000 670880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99062e+03 1.23179e+04 2.39972e+01 5.75795e+01 -9.04599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55231e+04 -1.53335e+04 -1.25926e+05 3.08155e+04 -9.51110e+04 Temperature Pressure (bar) Constr. rmsd 2.94765e+02 1.26066e+02 1.88058e-04 DD step 33544499 load imb.: force 22.9% Step Time Lambda 33544500 670890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14463e+03 1.24215e+04 3.07003e+01 5.87385e+01 -9.11140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49719e+04 -1.53276e+04 -1.25758e+05 3.12768e+04 -9.44810e+04 Temperature Pressure (bar) Constr. rmsd 2.99178e+02 -1.05664e+02 1.99718e-04 DD step 33544999 load imb.: force 19.4% Step Time Lambda 33545000 670900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00784e+03 1.24071e+04 2.01487e+01 7.15421e+01 -9.10133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49333e+04 -1.52650e+04 -1.25705e+05 3.14858e+04 -9.42191e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 -1.80213e-01 1.98339e-04 DD step 33545499 load imb.: force 19.1% Step Time Lambda 33545500 670910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06482e+03 1.22169e+04 3.58485e+01 5.02850e+01 -9.09007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.51630e+04 -1.25331e+05 3.12117e+04 -9.41198e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 5.91774e+01 1.99197e-04 DD step 33545999 load imb.: force 18.1% Step Time Lambda 33546000 670920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07078e+03 1.21161e+04 5.35997e+01 4.82133e+01 -9.07409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49102e+04 -1.51953e+04 -1.25558e+05 3.11316e+04 -9.44262e+04 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 5.70711e+01 1.83306e-04 DD step 33546499 load imb.: force 15.3% Step Time Lambda 33546500 670930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19952e+03 1.22302e+04 1.87121e+01 6.60994e+01 -9.10529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47376e+04 -1.52671e+04 -1.25543e+05 3.17360e+04 -9.38071e+04 Temperature Pressure (bar) Constr. rmsd 3.03570e+02 -8.52655e+01 1.91537e-04 DD step 33546999 load imb.: force 21.2% Step Time Lambda 33547000 670940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10890e+03 1.21901e+04 3.58869e+01 7.83166e+01 -9.09073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45259e+04 -1.52239e+04 -1.25244e+05 3.14347e+04 -9.38092e+04 Temperature Pressure (bar) Constr. rmsd 3.00689e+02 2.77761e+01 2.06794e-04 DD step 33547499 load imb.: force 25.0% Step Time Lambda 33547500 670950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02333e+03 1.22048e+04 2.46587e+01 5.10148e+01 -9.08747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49011e+04 -1.51618e+04 -1.25634e+05 3.13325e+04 -9.43013e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 3.93181e+01 1.87678e-04 DD step 33547999 load imb.: force 20.0% Step Time Lambda 33548000 670960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95653e+03 1.23593e+04 3.77630e+01 4.85351e+01 -9.18450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47402e+04 -1.52653e+04 -1.26448e+05 3.11066e+04 -9.53418e+04 Temperature Pressure (bar) Constr. rmsd 2.97550e+02 8.93738e+01 1.89731e-04 DD step 33548499 load imb.: force 19.0% Step Time Lambda 33548500 670970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10009e+03 1.21149e+04 3.35045e+01 6.02397e+01 -9.17564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45681e+04 -1.52106e+04 -1.26226e+05 3.13753e+04 -9.48510e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 2.84938e+00 1.90057e-04 DD step 33548999 load imb.: force 19.1% Step Time Lambda 33549000 670980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01113e+03 1.23077e+04 3.10360e+01 6.19003e+01 -9.08671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48066e+04 -1.52491e+04 -1.25511e+05 3.14713e+04 -9.40399e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 -1.64608e+01 1.89054e-04 DD step 33549499 load imb.: force 18.7% Step Time Lambda 33549500 670990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24789e+03 1.23160e+04 4.06939e+01 6.80146e+01 -9.11497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49564e+04 -1.53810e+04 -1.25815e+05 3.12033e+04 -9.46112e+04 Temperature Pressure (bar) Constr. rmsd 2.98475e+02 -9.40427e+00 2.05541e-04 DD step 33549999 load imb.: force 19.9% Step Time Lambda 33550000 671000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20461e+03 1.22122e+04 3.06781e+01 5.68637e+01 -9.10656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53437e+04 -1.54709e+04 -1.26376e+05 3.12704e+04 -9.51054e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 -2.32147e+01 1.97383e-04 DD step 33550499 load imb.: force 22.0% Step Time Lambda 33550500 671010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99868e+03 1.24066e+04 4.21015e+01 5.30351e+01 -9.06332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50038e+04 -1.52731e+04 -1.25410e+05 3.11582e+04 -9.42515e+04 Temperature Pressure (bar) Constr. rmsd 2.98044e+02 -2.72290e+00 1.97477e-04 DD step 33550999 load imb.: force 20.1% Step Time Lambda 33551000 671020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92280e+03 1.23281e+04 2.91942e+01 4.97882e+01 -9.06060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46351e+04 -1.52304e+04 -1.25142e+05 3.14716e+04 -9.36700e+04 Temperature Pressure (bar) Constr. rmsd 3.01041e+02 -2.47956e+01 1.99304e-04 DD step 33551499 load imb.: force 20.4% Step Time Lambda 33551500 671030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14478e+03 1.24309e+04 3.87134e+01 6.19868e+01 -9.12152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49740e+04 -1.52020e+04 -1.25715e+05 3.15716e+04 -9.41433e+04 Temperature Pressure (bar) Constr. rmsd 3.01998e+02 -2.81285e+00 1.90823e-04 DD step 33551999 load imb.: force 28.6% Step Time Lambda 33552000 671040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01915e+03 1.19954e+04 3.44599e+01 4.48254e+01 -9.09198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50636e+04 -1.50587e+04 -1.25948e+05 3.17007e+04 -9.42475e+04 Temperature Pressure (bar) Constr. rmsd 3.03233e+02 8.97603e+01 1.94610e-04 DD step 33552499 load imb.: force 20.5% Step Time Lambda 33552500 671050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12242e+03 1.21199e+04 4.67109e+01 5.98003e+01 -9.11511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48382e+04 -1.51694e+04 -1.25810e+05 3.10522e+04 -9.47576e+04 Temperature Pressure (bar) Constr. rmsd 2.97030e+02 -4.12802e+01 1.91158e-04 DD step 33552999 load imb.: force 18.6% Step Time Lambda 33553000 671060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09461e+03 1.22593e+04 3.59419e+01 8.04563e+01 -9.17414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45889e+04 -1.53296e+04 -1.26190e+05 3.12913e+04 -9.48983e+04 Temperature Pressure (bar) Constr. rmsd 2.99317e+02 1.54755e+00 2.04918e-04 DD step 33553499 load imb.: force 19.3% Step Time Lambda 33553500 671070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99148e+03 1.25328e+04 3.12227e+01 7.24347e+01 -9.09090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47894e+04 -1.54316e+04 -1.25502e+05 3.07183e+04 -9.47837e+04 Temperature Pressure (bar) Constr. rmsd 2.93836e+02 -1.11320e+02 1.92812e-04 DD step 33553999 load imb.: force 18.7% Step Time Lambda 33554000 671080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09636e+03 1.22335e+04 3.07193e+01 6.11556e+01 -9.07035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43970e+04 -1.54204e+04 -1.25099e+05 3.15562e+04 -9.35430e+04 Temperature Pressure (bar) Constr. rmsd 3.01851e+02 3.86130e+01 2.09148e-04 DD step 33554499 load imb.: force 19.8% Step Time Lambda 33554500 671090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93878e+03 1.25001e+04 3.41675e+01 5.01654e+01 -9.12087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50804e+04 -1.52873e+04 -1.26053e+05 3.16285e+04 -9.44246e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 5.04205e+01 2.00074e-04 DD step 33554999 load imb.: force 19.4% Step Time Lambda 33555000 671100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16607e+03 1.23959e+04 4.14891e+01 4.06502e+01 -9.15355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49519e+04 -1.52784e+04 -1.26122e+05 3.14436e+04 -9.46781e+04 Temperature Pressure (bar) Constr. rmsd 3.00774e+02 5.00919e+01 2.00622e-04 DD step 33555499 load imb.: force 20.4% Step Time Lambda 33555500 671110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15729e+03 1.24154e+04 3.01098e+01 4.62004e+01 -9.12720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50032e+04 -1.53581e+04 -1.25984e+05 3.20694e+04 -9.39149e+04 Temperature Pressure (bar) Constr. rmsd 3.06759e+02 -1.05186e+02 1.91607e-04 DD step 33555999 load imb.: force 18.5% Step Time Lambda 33556000 671120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03516e+03 1.24215e+04 3.00459e+01 7.09235e+01 -9.07914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44763e+04 -1.53462e+04 -1.25056e+05 3.10557e+04 -9.40005e+04 Temperature Pressure (bar) Constr. rmsd 2.97063e+02 -1.49749e+02 1.91168e-04 DD step 33556499 load imb.: force 26.5% Step Time Lambda 33556500 671130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07891e+03 1.22838e+04 4.94541e+01 4.91375e+01 -9.12351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52418e+04 -1.52114e+04 -1.26227e+05 3.16245e+04 -9.46025e+04 Temperature Pressure (bar) Constr. rmsd 3.02503e+02 -5.23620e+01 1.97579e-04 DD step 33556999 load imb.: force 20.1% Step Time Lambda 33557000 671140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02724e+03 1.22857e+04 3.40837e+01 5.24493e+01 -9.08067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50852e+04 -1.51885e+04 -1.25681e+05 3.13515e+04 -9.43295e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 1.36302e+01 1.96798e-04 DD step 33557499 load imb.: force 22.1% Step Time Lambda 33557500 671150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00982e+03 1.23565e+04 3.76987e+01 8.99355e+01 -9.10792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47976e+04 -1.52672e+04 -1.25650e+05 3.13876e+04 -9.42626e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -2.35743e+01 1.93651e-04 DD step 33557999 load imb.: force 23.1% Step Time Lambda 33558000 671160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00504e+03 1.23736e+04 4.47200e+01 4.11145e+01 -9.04902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51170e+04 -1.52808e+04 -1.25424e+05 3.15407e+04 -9.38828e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 2.90587e+00 2.01971e-04 DD step 33558499 load imb.: force 19.5% Step Time Lambda 33558500 671170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12999e+03 1.21823e+04 2.94184e+01 5.95342e+01 -9.09043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45483e+04 -1.52865e+04 -1.25338e+05 3.13999e+04 -9.39380e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 3.62616e+01 2.04054e-04 DD step 33558999 load imb.: force 23.2% Step Time Lambda 33559000 671180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09109e+03 1.24262e+04 4.84819e+01 5.38999e+01 -9.11367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50164e+04 -1.52976e+04 -1.25831e+05 3.15149e+04 -9.43161e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 -5.51023e+00 1.96677e-04 DD step 33559499 load imb.: force 23.2% Step Time Lambda 33559500 671190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12284e+03 1.20004e+04 4.96474e+01 4.86435e+01 -9.09263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45321e+04 -1.50535e+04 -1.25290e+05 3.13780e+04 -9.39124e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 -1.74619e+01 1.97878e-04 DD step 33559999 load imb.: force 25.9% Step Time Lambda 33560000 671200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11684e+03 1.24543e+04 2.22333e+01 5.99596e+01 -9.10611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48287e+04 -1.52630e+04 -1.25499e+05 3.14421e+04 -9.40574e+04 Temperature Pressure (bar) Constr. rmsd 3.00759e+02 -3.71035e+01 1.93107e-04 DD step 33560499 load imb.: force 18.6% Step Time Lambda 33560500 671210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93609e+03 1.20315e+04 2.31157e+01 5.28250e+01 -9.09707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47863e+04 -1.50718e+04 -1.25785e+05 3.13349e+04 -9.44504e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 -1.38053e+00 1.95705e-04 DD step 33560999 load imb.: force 19.3% Step Time Lambda 33561000 671220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11828e+03 1.23167e+04 3.28421e+01 4.28618e+01 -9.07997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52286e+04 -1.52269e+04 -1.25745e+05 3.13934e+04 -9.43512e+04 Temperature Pressure (bar) Constr. rmsd 3.00293e+02 7.80250e+01 1.92452e-04 DD step 33561499 load imb.: force 17.8% Step Time Lambda 33561500 671230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01606e+03 1.20567e+04 4.00338e+01 6.04558e+01 -9.06492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39704e+04 -1.49161e+04 -1.24362e+05 3.14171e+04 -9.29453e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 -5.62837e+01 1.91214e-04 DD step 33561999 load imb.: force 18.9% Step Time Lambda 33562000 671240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18143e+03 1.22701e+04 4.63657e+01 4.30382e+01 -9.07155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50864e+04 -1.51705e+04 -1.25431e+05 3.12498e+04 -9.41815e+04 Temperature Pressure (bar) Constr. rmsd 2.98920e+02 9.73439e+01 1.93246e-04 DD step 33562499 load imb.: force 19.1% Step Time Lambda 33562500 671250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04228e+03 1.22206e+04 4.12689e+01 5.43833e+01 -9.12639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46494e+04 -1.51264e+04 -1.25681e+05 3.08151e+04 -9.48660e+04 Temperature Pressure (bar) Constr. rmsd 2.94762e+02 4.85620e+01 1.93886e-04 DD step 33562999 load imb.: force 19.6% Step Time Lambda 33563000 671260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06517e+03 1.23623e+04 3.14250e+01 6.26284e+01 -9.09961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43068e+04 -1.51509e+04 -1.24932e+05 3.10427e+04 -9.38896e+04 Temperature Pressure (bar) Constr. rmsd 2.96938e+02 1.41660e+01 1.86136e-04 DD step 33563499 load imb.: force 23.7% Step Time Lambda 33563500 671270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05809e+03 1.21282e+04 5.56469e+01 5.18424e+01 -9.12880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45415e+04 -1.51844e+04 -1.25720e+05 3.17563e+04 -9.39637e+04 Temperature Pressure (bar) Constr. rmsd 3.03765e+02 -4.12594e+01 2.05767e-04 DD step 33563999 load imb.: force 20.3% Step Time Lambda 33564000 671280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07980e+03 1.22924e+04 3.31622e+01 5.04069e+01 -9.12581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47007e+04 -1.51413e+04 -1.25644e+05 3.10566e+04 -9.45877e+04 Temperature Pressure (bar) Constr. rmsd 2.97071e+02 -3.61189e+01 2.03458e-04 DD step 33564499 load imb.: force 19.4% Step Time Lambda 33564500 671290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09230e+03 1.24831e+04 2.80555e+01 7.03368e+01 -9.13080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49852e+04 -1.52052e+04 -1.25825e+05 3.11557e+04 -9.46689e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 -1.53866e+00 1.97874e-04 DD step 33564999 load imb.: force 21.9% Step Time Lambda 33565000 671300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08284e+03 1.22999e+04 4.63293e+01 6.89979e+01 -9.07365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53553e+04 -1.51802e+04 -1.25774e+05 3.10402e+04 -9.47336e+04 Temperature Pressure (bar) Constr. rmsd 2.96915e+02 6.65654e+01 1.91091e-04 DD step 33565499 load imb.: force 20.4% Step Time Lambda 33565500 671310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03207e+03 1.21307e+04 3.14588e+01 5.57383e+01 -9.07608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50353e+04 -1.52433e+04 -1.25789e+05 3.11804e+04 -9.46090e+04 Temperature Pressure (bar) Constr. rmsd 2.98256e+02 5.82445e+01 2.02480e-04 DD step 33565999 load imb.: force 22.1% Step Time Lambda 33566000 671320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92776e+03 1.22425e+04 5.10611e+01 5.94739e+01 -9.09391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43963e+04 -1.52063e+04 -1.25261e+05 3.13560e+04 -9.39049e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 -5.21756e+00 1.93460e-04 DD step 33566499 load imb.: force 18.7% Step Time Lambda 33566500 671330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31651e+03 1.26102e+04 2.54863e+01 6.50018e+01 -9.15195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50517e+04 -1.53926e+04 -1.25947e+05 3.15941e+04 -9.43525e+04 Temperature Pressure (bar) Constr. rmsd 3.02213e+02 1.27351e+02 1.97981e-04 DD step 33566999 load imb.: force 19.3% Step Time Lambda 33567000 671340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11401e+03 1.21883e+04 4.27317e+01 7.89125e+01 -9.03659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43387e+04 -1.52373e+04 -1.24518e+05 3.13844e+04 -9.31336e+04 Temperature Pressure (bar) Constr. rmsd 3.00207e+02 -5.11916e+00 2.10986e-04 DD step 33567499 load imb.: force 22.4% Step Time Lambda 33567500 671350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05049e+03 1.24036e+04 3.24769e+01 7.16870e+01 -9.08231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50937e+04 -1.53684e+04 -1.25727e+05 3.10051e+04 -9.47218e+04 Temperature Pressure (bar) Constr. rmsd 2.96579e+02 4.08909e+01 2.03087e-04 DD step 33567999 load imb.: force 20.2% Step Time Lambda 33568000 671360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03747e+03 1.23487e+04 4.95619e+01 8.59750e+01 -9.02018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53439e+04 -1.53713e+04 -1.25395e+05 3.16622e+04 -9.37331e+04 Temperature Pressure (bar) Constr. rmsd 3.02864e+02 -6.30822e+00 1.92909e-04 DD step 33568499 load imb.: force 27.8% Step Time Lambda 33568500 671370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17975e+03 1.24349e+04 3.26372e+01 6.34126e+01 -9.11996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52592e+04 -1.54897e+04 -1.26238e+05 3.18299e+04 -9.44079e+04 Temperature Pressure (bar) Constr. rmsd 3.04469e+02 3.22627e+01 1.96776e-04 DD step 33568999 load imb.: force 18.9% Step Time Lambda 33569000 671380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00253e+03 1.23000e+04 5.97395e+01 5.26743e+01 -9.08328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46422e+04 -1.53018e+04 -1.25362e+05 3.09492e+04 -9.44128e+04 Temperature Pressure (bar) Constr. rmsd 2.96044e+02 7.86546e+01 1.92435e-04 DD step 33569499 load imb.: force 21.3% Step Time Lambda 33569500 671390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22624e+03 1.24941e+04 4.84418e+01 4.97376e+01 -9.14659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51423e+04 -1.55131e+04 -1.26303e+05 3.15551e+04 -9.47477e+04 Temperature Pressure (bar) Constr. rmsd 3.01840e+02 1.47916e+01 1.95635e-04 DD step 33569999 load imb.: force 18.8% Step Time Lambda 33570000 671400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99506e+03 1.22011e+04 2.87109e+01 7.00112e+01 -9.15714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44924e+04 -1.52517e+04 -1.26021e+05 3.15030e+04 -9.45175e+04 Temperature Pressure (bar) Constr. rmsd 3.01342e+02 1.48918e+01 2.12245e-04 DD step 33570499 load imb.: force 25.1% Step Time Lambda 33570500 671410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09925e+03 1.23046e+04 2.75157e+01 7.68197e+01 -9.13595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47825e+04 -1.52399e+04 -1.25874e+05 3.13185e+04 -9.45551e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 -2.72251e+01 1.90227e-04 DD step 33570999 load imb.: force 20.3% Step Time Lambda 33571000 671420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96429e+03 1.22199e+04 2.86342e+01 6.14977e+01 -9.10117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52736e+04 -1.53498e+04 -1.26361e+05 3.12406e+04 -9.51201e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 -7.05568e+01 1.96669e-04 DD step 33571499 load imb.: force 22.8% Step Time Lambda 33571500 671430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07293e+03 1.23805e+04 3.94276e+01 5.34244e+01 -9.16880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45186e+04 -1.53396e+04 -1.26000e+05 3.12725e+04 -9.47273e+04 Temperature Pressure (bar) Constr. rmsd 2.99137e+02 -1.09041e+02 1.92788e-04 DD step 33571999 load imb.: force 21.9% Step Time Lambda 33572000 671440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97647e+03 1.21233e+04 3.51357e+01 7.11057e+01 -9.09641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47516e+04 -1.53029e+04 -1.25813e+05 3.15974e+04 -9.42152e+04 Temperature Pressure (bar) Constr. rmsd 3.02244e+02 2.83799e+01 1.92715e-04 DD step 33572499 load imb.: force 21.6% Step Time Lambda 33572500 671450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14307e+03 1.20447e+04 3.41316e+01 5.53405e+01 -9.14159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42991e+04 -1.52002e+04 -1.25638e+05 3.16002e+04 -9.40378e+04 Temperature Pressure (bar) Constr. rmsd 3.02272e+02 -3.98308e+01 1.87432e-04 DD step 33572999 load imb.: force 28.4% Step Time Lambda 33573000 671460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14834e+03 1.21435e+04 3.52701e+01 5.48221e+01 -9.14374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44879e+04 -1.53458e+04 -1.25889e+05 3.12656e+04 -9.46237e+04 Temperature Pressure (bar) Constr. rmsd 2.99071e+02 4.31072e+01 2.01186e-04 DD step 33573499 load imb.: force 18.2% Step Time Lambda 33573500 671470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12859e+03 1.23338e+04 4.52914e+01 6.08006e+01 -9.11586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50124e+04 -1.53104e+04 -1.25913e+05 3.17209e+04 -9.41921e+04 Temperature Pressure (bar) Constr. rmsd 3.03426e+02 1.46928e+01 1.98328e-04 DD step 33573999 load imb.: force 19.6% Step Time Lambda 33574000 671480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11777e+03 1.22606e+04 3.41680e+01 5.57770e+01 -9.11976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52224e+04 -1.53783e+04 -1.26330e+05 3.11820e+04 -9.51480e+04 Temperature Pressure (bar) Constr. rmsd 2.98271e+02 1.91633e+01 1.90519e-04 DD step 33574499 load imb.: force 20.1% Step Time Lambda 33574500 671490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11875e+03 1.22509e+04 4.12604e+01 5.57246e+01 -9.11629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44450e+04 -1.52981e+04 -1.25439e+05 3.14713e+04 -9.39680e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 -6.30476e+01 2.03160e-04 DD step 33574999 load imb.: force 21.0% Step Time Lambda 33575000 671500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10967e+03 1.23365e+04 2.38922e+01 6.75036e+01 -9.11834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51703e+04 -1.53170e+04 -1.26133e+05 3.12853e+04 -9.48479e+04 Temperature Pressure (bar) Constr. rmsd 2.99259e+02 1.87004e+01 1.94236e-04 DD step 33575499 load imb.: force 23.9% Step Time Lambda 33575500 671510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31418e+03 1.20477e+04 5.16302e+01 5.21755e+01 -9.13170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43669e+04 -1.50900e+04 -1.25308e+05 3.14440e+04 -9.38642e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 -2.25934e+01 1.97590e-04 DD step 33575999 load imb.: force 23.7% Step Time Lambda 33576000 671520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21723e+03 1.20833e+04 4.77182e+01 9.10964e+01 -9.12640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50578e+04 -1.52684e+04 -1.26151e+05 3.08313e+04 -9.53195e+04 Temperature Pressure (bar) Constr. rmsd 2.94916e+02 3.49354e+01 1.94204e-04 DD step 33576499 load imb.: force 20.5% Step Time Lambda 33576500 671530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24348e+03 1.21521e+04 4.39408e+01 6.39288e+01 -9.07406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48030e+04 -1.54098e+04 -1.25450e+05 3.14934e+04 -9.39566e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 9.84105e-01 1.98777e-04 DD step 33576999 load imb.: force 19.4% Step Time Lambda 33577000 671540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20854e+03 1.21788e+04 5.00129e+01 4.81976e+01 -9.12985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50017e+04 -1.53875e+04 -1.26202e+05 3.11157e+04 -9.50865e+04 Temperature Pressure (bar) Constr. rmsd 2.97637e+02 -3.61110e+01 1.97207e-04 DD step 33577499 load imb.: force 25.9% Step Time Lambda 33577500 671550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92021e+03 1.22572e+04 3.33677e+01 5.69657e+01 -9.09512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48249e+04 -1.53982e+04 -1.25907e+05 3.14064e+04 -9.45002e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 -4.39819e+01 2.06850e-04 DD step 33577999 load imb.: force 21.2% Step Time Lambda 33578000 671560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03040e+03 1.20644e+04 1.79280e+01 4.23997e+01 -9.13711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46927e+04 -1.52305e+04 -1.26139e+05 3.12414e+04 -9.48978e+04 Temperature Pressure (bar) Constr. rmsd 2.98840e+02 -5.95925e+01 1.91854e-04 DD step 33578499 load imb.: force 18.3% Step Time Lambda 33578500 671570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95727e+03 1.23839e+04 5.13131e+01 5.52318e+01 -9.13091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50474e+04 -1.53719e+04 -1.26281e+05 3.14792e+04 -9.48014e+04 Temperature Pressure (bar) Constr. rmsd 3.01114e+02 -3.58886e+01 2.03712e-04 DD step 33578999 load imb.: force 20.1% Step Time Lambda 33579000 671580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00137e+03 1.22765e+04 3.01037e+01 5.97315e+01 -9.16747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47718e+04 -1.52509e+04 -1.26330e+05 3.11685e+04 -9.51612e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 3.53597e+01 2.00845e-04 DD step 33579499 load imb.: force 20.3% Step Time Lambda 33579500 671590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95102e+03 1.21391e+04 3.25319e+01 5.17156e+01 -9.08685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48133e+04 -1.52031e+04 -1.25711e+05 3.14394e+04 -9.42711e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 3.71212e+01 2.05863e-04 DD step 33579999 load imb.: force 21.3% Step Time Lambda 33580000 671600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12191e+03 1.22361e+04 2.52556e+01 8.76112e+01 -9.16638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44068e+04 -1.52774e+04 -1.25877e+05 3.11111e+04 -9.47660e+04 Temperature Pressure (bar) Constr. rmsd 2.97593e+02 -7.69810e+00 1.92399e-04 DD step 33580499 load imb.: force 18.4% Step Time Lambda 33580500 671610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03184e+03 1.21431e+04 4.19978e+01 6.59065e+01 -9.10423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46574e+04 -1.52073e+04 -1.25624e+05 3.07780e+04 -9.48461e+04 Temperature Pressure (bar) Constr. rmsd 2.94407e+02 -2.06350e+01 1.95515e-04 DD step 33580999 load imb.: force 18.0% Step Time Lambda 33581000 671620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26052e+03 1.21051e+04 2.22854e+01 4.51257e+01 -9.11617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47762e+04 -1.52285e+04 -1.25733e+05 3.16326e+04 -9.41008e+04 Temperature Pressure (bar) Constr. rmsd 3.02581e+02 -4.94797e+01 1.98752e-04 DD step 33581499 load imb.: force 18.9% Step Time Lambda 33581500 671630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88342e+03 1.21560e+04 6.37527e+01 5.92452e+01 -9.11651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45926e+04 -1.51494e+04 -1.25745e+05 3.15651e+04 -9.41795e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 1.21980e+02 1.93932e-04 DD step 33581999 load imb.: force 20.1% Step Time Lambda 33582000 671640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11153e+03 1.22484e+04 2.73502e+01 6.90293e+01 -9.12975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49721e+04 -1.53562e+04 -1.26169e+05 3.14223e+04 -9.47471e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 1.95077e+01 2.07559e-04 DD step 33582499 load imb.: force 21.6% Step Time Lambda 33582500 671650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09905e+03 1.19492e+04 4.42811e+01 5.17601e+01 -9.09148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45182e+04 -1.52922e+04 -1.25581e+05 3.18377e+04 -9.37431e+04 Temperature Pressure (bar) Constr. rmsd 3.04544e+02 2.30282e+01 2.00426e-04 DD step 33582999 load imb.: force 25.5% Step Time Lambda 33583000 671660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00647e+03 1.23654e+04 3.02167e+01 3.43941e+01 -9.09599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49216e+04 -1.52769e+04 -1.25722e+05 3.15189e+04 -9.42032e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 9.46630e+00 2.02932e-04 DD step 33583499 load imb.: force 24.0% Step Time Lambda 33583500 671670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98009e+03 1.21223e+04 3.79460e+01 5.39974e+01 -9.17054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46307e+04 -1.52151e+04 -1.26357e+05 3.15798e+04 -9.47771e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 -5.77702e+01 2.06975e-04 DD step 33583999 load imb.: force 19.3% Step Time Lambda 33584000 671680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08077e+03 1.21588e+04 3.11569e+01 5.18320e+01 -9.16611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45556e+04 -1.52197e+04 -1.26114e+05 3.16878e+04 -9.44261e+04 Temperature Pressure (bar) Constr. rmsd 3.03109e+02 -3.77371e+00 1.96861e-04 DD step 33584499 load imb.: force 20.9% Step Time Lambda 33584500 671690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99277e+03 1.20616e+04 2.89960e+01 5.26475e+01 -9.08018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43047e+04 -1.51244e+04 -1.25095e+05 3.10249e+04 -9.40700e+04 Temperature Pressure (bar) Constr. rmsd 2.96768e+02 -4.51349e+01 1.86755e-04 DD step 33584999 load imb.: force 17.9% Step Time Lambda 33585000 671700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04841e+03 1.24791e+04 3.59009e+01 3.38409e+01 -9.17321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46513e+04 -1.52845e+04 -1.26071e+05 3.13605e+04 -9.47102e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 -2.30932e+01 2.08681e-04 DD step 33585499 load imb.: force 18.5% Step Time Lambda 33585500 671710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00028e+03 1.24179e+04 4.10961e+01 6.25615e+01 -9.14723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45711e+04 -1.51793e+04 -1.25701e+05 3.11057e+04 -9.45951e+04 Temperature Pressure (bar) Constr. rmsd 2.97541e+02 -7.25073e+01 1.92423e-04 DD step 33585999 load imb.: force 17.9% Step Time Lambda 33586000 671720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95738e+03 1.20176e+04 4.17192e+01 7.00005e+01 -9.09838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44128e+04 -1.51739e+04 -1.25484e+05 3.13670e+04 -9.41169e+04 Temperature Pressure (bar) Constr. rmsd 3.00040e+02 -4.77960e+01 1.93002e-04 DD step 33586499 load imb.: force 22.2% Step Time Lambda 33586500 671730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98511e+03 1.23139e+04 5.31730e+01 6.39153e+01 -9.03864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58356e+04 -1.53713e+04 -1.26177e+05 3.11815e+04 -9.49956e+04 Temperature Pressure (bar) Constr. rmsd 2.98266e+02 8.17718e+01 1.86137e-04 DD step 33586999 load imb.: force 18.7% Step Time Lambda 33587000 671740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92665e+03 1.20232e+04 2.45624e+01 5.69105e+01 -9.08691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46664e+04 -1.52528e+04 -1.25757e+05 3.16173e+04 -9.41397e+04 Temperature Pressure (bar) Constr. rmsd 3.02435e+02 -4.46586e+00 2.02184e-04 DD step 33587499 load imb.: force 23.6% Step Time Lambda 33587500 671750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88524e+03 1.22893e+04 2.47160e+01 8.38028e+01 -9.09929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49090e+04 -1.52580e+04 -1.25877e+05 3.13345e+04 -9.45425e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 6.06021e+00 1.88901e-04 DD step 33587999 load imb.: force 17.9% Step Time Lambda 33588000 671760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95409e+03 1.26972e+04 2.48736e+01 3.70931e+01 -9.11521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50095e+04 -1.54213e+04 -1.25870e+05 3.19652e+04 -9.39044e+04 Temperature Pressure (bar) Constr. rmsd 3.05763e+02 4.00202e+01 2.03183e-04 DD step 33588499 load imb.: force 17.1% Step Time Lambda 33588500 671770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07676e+03 1.21518e+04 5.16153e+01 5.91696e+01 -9.08459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47267e+04 -1.52647e+04 -1.25498e+05 3.15603e+04 -9.39376e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 4.25986e+01 2.05277e-04 DD step 33588999 load imb.: force 23.5% Step Time Lambda 33589000 671780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01903e+03 1.23442e+04 2.90192e+01 6.32088e+01 -9.06816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52367e+04 -1.53839e+04 -1.25847e+05 3.12711e+04 -9.45757e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 -4.97575e+01 2.01703e-04 DD step 33589499 load imb.: force 22.6% Step Time Lambda 33589500 671790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99669e+03 1.21264e+04 4.70685e+01 6.15995e+01 -9.10777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50331e+04 -1.53051e+04 -1.26184e+05 3.14316e+04 -9.47525e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 -4.57136e+01 2.03888e-04 DD step 33589999 load imb.: force 24.6% Step Time Lambda 33590000 671800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02699e+03 1.23713e+04 2.00277e+01 6.62764e+01 -9.06144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48235e+04 -1.53770e+04 -1.25330e+05 3.17258e+04 -9.36045e+04 Temperature Pressure (bar) Constr. rmsd 3.03473e+02 -3.60298e+01 1.86739e-04 DD step 33590499 load imb.: force 18.9% Step Time Lambda 33590500 671810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01794e+03 1.23393e+04 4.63674e+01 5.85736e+01 -9.05638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45738e+04 -1.53775e+04 -1.25053e+05 3.13164e+04 -9.37366e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 -4.08455e+01 2.00905e-04 DD step 33590999 load imb.: force 22.2% Step Time Lambda 33591000 671820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08778e+03 1.23473e+04 2.99735e+01 5.84101e+01 -9.10758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42873e+04 -1.52418e+04 -1.25082e+05 3.09523e+04 -9.41292e+04 Temperature Pressure (bar) Constr. rmsd 2.96073e+02 -7.42514e+00 1.81484e-04 DD step 33591499 load imb.: force 20.0% Step Time Lambda 33591500 671830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86993e+03 1.21464e+04 4.95734e+01 5.88187e+01 -9.08871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46508e+04 -1.52049e+04 -1.25618e+05 3.18301e+04 -9.37878e+04 Temperature Pressure (bar) Constr. rmsd 3.04471e+02 -9.43840e+01 1.90431e-04 DD step 33591999 load imb.: force 20.7% Step Time Lambda 33592000 671840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18966e+03 1.22374e+04 3.98721e+01 6.31480e+01 -9.10055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48213e+04 -1.52160e+04 -1.25513e+05 3.15433e+04 -9.39695e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 -8.08867e+01 2.09615e-04 DD step 33592499 load imb.: force 21.2% Step Time Lambda 33592500 671850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18621e+03 1.19346e+04 3.12197e+01 5.59028e+01 -9.08420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40651e+04 -1.51629e+04 -1.24862e+05 3.13128e+04 -9.35493e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 -8.17188e+01 2.06749e-04 DD step 33592999 load imb.: force 18.8% Step Time Lambda 33593000 671860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04425e+03 1.23403e+04 3.50713e+01 7.75758e+01 -9.14651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43956e+04 -1.50960e+04 -1.25459e+05 3.16062e+04 -9.38532e+04 Temperature Pressure (bar) Constr. rmsd 3.02328e+02 -8.41873e+01 1.95139e-04 DD step 33593499 load imb.: force 23.2% Step Time Lambda 33593500 671870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17538e+03 1.21217e+04 2.25011e+01 5.43559e+01 -9.06276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49925e+04 -1.54947e+04 -1.25741e+05 3.09338e+04 -9.48070e+04 Temperature Pressure (bar) Constr. rmsd 2.95897e+02 5.29532e+01 1.90380e-04 DD step 33593999 load imb.: force 18.7% Step Time Lambda 33594000 671880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99071e+03 1.23121e+04 1.51252e+01 5.87243e+01 -9.11542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45725e+04 -1.51525e+04 -1.25502e+05 3.13250e+04 -9.41775e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 -3.57313e+01 1.96692e-04 DD step 33594499 load imb.: force 17.3% Step Time Lambda 33594500 671890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93632e+03 1.20318e+04 5.01160e+01 4.49434e+01 -9.13853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40368e+04 -1.50610e+04 -1.25420e+05 3.13362e+04 -9.40837e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 -8.86071e+01 1.90977e-04 DD step 33594999 load imb.: force 18.2% Step Time Lambda 33595000 671900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97500e+03 1.24225e+04 4.70130e+01 7.09324e+01 -9.08139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48967e+04 -1.54625e+04 -1.25658e+05 3.12757e+04 -9.43820e+04 Temperature Pressure (bar) Constr. rmsd 2.99167e+02 -3.17572e+00 2.01732e-04 DD step 33595499 load imb.: force 19.6% Step Time Lambda 33595500 671910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02241e+03 1.22808e+04 4.44378e+01 4.83385e+01 -9.14205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46043e+04 -1.52413e+04 -1.25870e+05 3.06502e+04 -9.52200e+04 Temperature Pressure (bar) Constr. rmsd 2.93184e+02 -6.07667e+01 1.91368e-04 DD step 33595999 load imb.: force 18.2% Step Time Lambda 33596000 671920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85739e+03 1.23462e+04 4.14334e+01 5.75020e+01 -9.04538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52589e+04 -1.52276e+04 -1.25638e+05 3.13293e+04 -9.43085e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 -8.13458e+01 1.90601e-04 DD step 33596499 load imb.: force 18.5% Step Time Lambda 33596500 671930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96796e+03 1.22213e+04 4.82478e+01 5.03062e+01 -9.06905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49141e+04 -1.52428e+04 -1.25560e+05 3.17521e+04 -9.38075e+04 Temperature Pressure (bar) Constr. rmsd 3.03725e+02 4.33017e+01 1.98737e-04 DD step 33596999 load imb.: force 16.9% Step Time Lambda 33597000 671940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97643e+03 1.21996e+04 2.87888e+01 6.81301e+01 -9.06624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52262e+04 -1.51712e+04 -1.25787e+05 3.11385e+04 -9.46484e+04 Temperature Pressure (bar) Constr. rmsd 2.97855e+02 -2.52559e+01 1.85185e-04 DD step 33597499 load imb.: force 22.6% Step Time Lambda 33597500 671950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90471e+03 1.21257e+04 3.62478e+01 6.30498e+01 -9.14136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52065e+04 -1.52538e+04 -1.26744e+05 3.12387e+04 -9.55055e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 7.38142e+01 1.90921e-04 DD step 33597999 load imb.: force 20.5% Step Time Lambda 33598000 671960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11528e+03 1.23654e+04 3.73705e+01 5.34730e+01 -9.13703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46738e+04 -1.53692e+04 -1.25842e+05 3.16904e+04 -9.41514e+04 Temperature Pressure (bar) Constr. rmsd 3.03134e+02 5.60021e+01 1.96160e-04 DD step 33598499 load imb.: force 20.1% Step Time Lambda 33598500 671970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96134e+03 1.23233e+04 4.34849e+01 8.36174e+01 -9.11498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48453e+04 -1.52990e+04 -1.25882e+05 3.14901e+04 -9.43923e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 2.02005e+01 1.97327e-04 DD step 33598999 load imb.: force 16.9% Step Time Lambda 33599000 671980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25863e+03 1.22166e+04 5.82940e+01 5.54363e+01 -9.09236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50482e+04 -1.53259e+04 -1.25709e+05 3.10238e+04 -9.46850e+04 Temperature Pressure (bar) Constr. rmsd 2.96757e+02 4.76223e+01 1.93320e-04 DD step 33599499 load imb.: force 17.7% Step Time Lambda 33599500 671990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09465e+03 1.22573e+04 3.61022e+01 6.32250e+01 -9.13205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45965e+04 -1.53402e+04 -1.25806e+05 3.15115e+04 -9.42944e+04 Temperature Pressure (bar) Constr. rmsd 3.01423e+02 -4.91482e+01 1.96664e-04 DD step 33599999 load imb.: force 16.3% Step Time Lambda 33600000 672000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11727e+03 1.21970e+04 3.24526e+01 4.73165e+01 -9.14755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51757e+04 -1.54335e+04 -1.26691e+05 3.11474e+04 -9.55432e+04 Temperature Pressure (bar) Constr. rmsd 2.97940e+02 -2.80555e+01 1.85851e-04 DD step 33600499 load imb.: force 19.1% Step Time Lambda 33600500 672010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05812e+03 1.23716e+04 3.92849e+01 5.79692e+01 -9.11421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48558e+04 -1.54491e+04 -1.25920e+05 3.12422e+04 -9.46779e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 4.04980e+01 1.85937e-04 DD step 33600999 load imb.: force 18.2% Step Time Lambda 33601000 672020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23753e+03 1.20728e+04 3.74540e+01 6.48313e+01 -9.11421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51864e+04 -1.53365e+04 -1.26252e+05 3.17410e+04 -9.45114e+04 Temperature Pressure (bar) Constr. rmsd 3.03618e+02 -6.23864e+01 2.04437e-04 DD step 33601499 load imb.: force 19.6% Step Time Lambda 33601500 672030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98135e+03 1.21579e+04 2.44882e+01 8.64309e+01 -9.11787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46375e+04 -1.51235e+04 -1.25689e+05 3.18399e+04 -9.38496e+04 Temperature Pressure (bar) Constr. rmsd 3.04564e+02 3.64616e+01 2.00169e-04 DD step 33601999 load imb.: force 19.9% Step Time Lambda 33602000 672040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92209e+03 1.20849e+04 2.16423e+01 6.39210e+01 -9.06617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48600e+04 -1.51903e+04 -1.25619e+05 3.11443e+04 -9.44752e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 8.25414e+01 1.85448e-04 DD step 33602499 load imb.: force 20.5% Step Time Lambda 33602500 672050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92533e+03 1.23015e+04 4.83005e+01 5.37163e+01 -9.10646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53341e+04 -1.53179e+04 -1.26388e+05 3.16354e+04 -9.47523e+04 Temperature Pressure (bar) Constr. rmsd 3.02608e+02 2.42057e+01 1.97426e-04 DD step 33602999 load imb.: force 23.0% Step Time Lambda 33603000 672060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06961e+03 1.20305e+04 3.01553e+01 7.17778e+01 -9.09539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47199e+04 -1.53459e+04 -1.25818e+05 3.17309e+04 -9.40868e+04 Temperature Pressure (bar) Constr. rmsd 3.03522e+02 5.09060e+00 2.08832e-04 DD step 33603499 load imb.: force 22.6% Step Time Lambda 33603500 672070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08214e+03 1.21271e+04 2.70931e+01 5.18788e+01 -9.09400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39461e+04 -1.50864e+04 -1.24684e+05 3.11269e+04 -9.35574e+04 Temperature Pressure (bar) Constr. rmsd 2.97744e+02 -6.00108e+01 1.95269e-04 DD step 33603999 load imb.: force 23.0% Step Time Lambda 33604000 672080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93622e+03 1.21300e+04 2.57471e+01 4.82020e+01 -9.07375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43922e+04 -1.51385e+04 -1.25128e+05 3.14994e+04 -9.36286e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 -1.08874e+01 2.01648e-04 DD step 33604499 load imb.: force 20.7% Step Time Lambda 33604500 672090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00298e+03 1.21977e+04 3.64689e+01 6.63950e+01 -9.16049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48401e+04 -1.52505e+04 -1.26392e+05 3.10052e+04 -9.53867e+04 Temperature Pressure (bar) Constr. rmsd 2.96580e+02 -5.18216e+01 1.72426e-04 DD step 33604999 load imb.: force 18.4% Step Time Lambda 33605000 672100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10391e+03 1.23643e+04 4.69266e+01 6.91726e+01 -9.08274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50091e+04 -1.52569e+04 -1.25509e+05 3.11836e+04 -9.43254e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 3.63618e+01 1.86926e-04 DD step 33605499 load imb.: force 19.5% Step Time Lambda 33605500 672110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27017e+03 1.18333e+04 5.71134e+01 4.39380e+01 -9.13515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43113e+04 -1.51009e+04 -1.25559e+05 3.15304e+04 -9.40288e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 1.05135e+02 1.93174e-04 DD step 33605999 load imb.: force 18.3% Step Time Lambda 33606000 672120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18601e+03 1.23015e+04 5.40224e+01 5.85273e+01 -9.10676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55193e+04 -1.53502e+04 -1.26337e+05 3.12088e+04 -9.51282e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 6.03831e+01 2.02158e-04 DD step 33606499 load imb.: force 22.6% Step Time Lambda 33606500 672130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17614e+03 1.22710e+04 2.60920e+01 6.08249e+01 -9.08964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50913e+04 -1.53058e+04 -1.25759e+05 3.14030e+04 -9.43565e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 -3.04838e+00 1.88162e-04 DD step 33606999 load imb.: force 18.9% Step Time Lambda 33607000 672140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96778e+03 1.23334e+04 4.20564e+01 3.79771e+01 -9.07618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52218e+04 -1.52865e+04 -1.25889e+05 3.14121e+04 -9.44768e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 -6.56135e+00 1.94686e-04 DD step 33607499 load imb.: force 19.4% Step Time Lambda 33607500 672150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13782e+03 1.21199e+04 4.37273e+01 5.81820e+01 -9.11512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44643e+04 -1.51624e+04 -1.25418e+05 3.17451e+04 -9.36732e+04 Temperature Pressure (bar) Constr. rmsd 3.03657e+02 -2.74104e+01 1.95429e-04 DD step 33607999 load imb.: force 21.4% Step Time Lambda 33608000 672160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03709e+03 1.23158e+04 4.27139e+01 6.02014e+01 -9.16586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51857e+04 -1.52608e+04 -1.26649e+05 3.15356e+04 -9.51138e+04 Temperature Pressure (bar) Constr. rmsd 3.01653e+02 1.11410e+01 1.98106e-04 DD step 33608499 load imb.: force 23.1% Step Time Lambda 33608500 672170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99203e+03 1.22425e+04 4.33521e+01 7.10092e+01 -9.14793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50555e+04 -1.52604e+04 -1.26446e+05 3.14055e+04 -9.50408e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 3.68891e+01 1.95714e-04 DD step 33608999 load imb.: force 18.6% Step Time Lambda 33609000 672180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12322e+03 1.21839e+04 4.27616e+01 4.83534e+01 -9.14505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48942e+04 -1.51295e+04 -1.26076e+05 3.09941e+04 -9.50819e+04 Temperature Pressure (bar) Constr. rmsd 2.96474e+02 5.16859e+01 1.88901e-04 DD step 33609499 load imb.: force 22.5% Step Time Lambda 33609500 672190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88689e+03 1.23554e+04 4.07253e+01 7.06978e+01 -9.06830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57393e+04 -1.53218e+04 -1.26390e+05 3.11875e+04 -9.52029e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 -5.04053e+01 1.87258e-04 DD step 33609999 load imb.: force 19.4% Step Time Lambda 33610000 672200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95910e+03 1.23773e+04 4.65671e+01 4.77669e+01 -9.09185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44793e+04 -1.52558e+04 -1.25223e+05 3.12861e+04 -9.39368e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 3.16143e+01 1.91165e-04 DD step 33610499 load imb.: force 17.6% Step Time Lambda 33610500 672210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00664e+03 1.23069e+04 4.34585e+01 6.93565e+01 -9.12142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47553e+04 -1.52141e+04 -1.25757e+05 3.10610e+04 -9.46962e+04 Temperature Pressure (bar) Constr. rmsd 2.97114e+02 4.90126e+01 1.94952e-04 DD step 33610999 load imb.: force 21.8% Step Time Lambda 33611000 672220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93823e+03 1.22959e+04 3.11997e+01 5.94720e+01 -9.13831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50883e+04 -1.53189e+04 -1.26466e+05 3.14928e+04 -9.49728e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 -5.32399e+01 2.01191e-04 DD step 33611499 load imb.: force 23.7% Step Time Lambda 33611500 672230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99834e+03 1.25071e+04 3.97281e+01 5.57763e+01 -9.14387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45898e+04 -1.53331e+04 -1.25761e+05 3.14768e+04 -9.42837e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 -1.70280e+01 1.96114e-04 DD step 33611999 load imb.: force 18.5% Step Time Lambda 33612000 672240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88265e+03 1.23199e+04 3.32304e+01 4.31918e+01 -9.13079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48313e+04 -1.51870e+04 -1.26047e+05 3.12237e+04 -9.48235e+04 Temperature Pressure (bar) Constr. rmsd 2.98670e+02 -3.94933e+00 1.99475e-04 DD step 33612499 load imb.: force 19.1% Step Time Lambda 33612500 672250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92502e+03 1.24575e+04 5.23834e+01 6.37432e+01 -9.12165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40362e+04 -1.51975e+04 -1.24951e+05 3.14394e+04 -9.35120e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 -1.10771e+01 1.97833e-04 DD step 33612999 load imb.: force 18.7% Step Time Lambda 33613000 672260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06911e+03 1.22251e+04 4.08173e+01 7.04420e+01 -9.14346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41605e+04 -1.51740e+04 -1.25364e+05 3.11881e+04 -9.41756e+04 Temperature Pressure (bar) Constr. rmsd 2.98329e+02 -2.19857e+01 1.92712e-04 DD step 33613499 load imb.: force 20.1% Step Time Lambda 33613500 672270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01437e+03 1.22004e+04 3.39049e+01 6.10836e+01 -9.09740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48713e+04 -1.53200e+04 -1.25856e+05 3.15459e+04 -9.43096e+04 Temperature Pressure (bar) Constr. rmsd 3.01752e+02 -1.19613e+02 1.88148e-04 DD step 33613999 load imb.: force 22.0% Step Time Lambda 33614000 672280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99143e+03 1.23134e+04 4.82696e+01 5.45611e+01 -9.12974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47628e+04 -1.52905e+04 -1.25943e+05 3.13284e+04 -9.46147e+04 Temperature Pressure (bar) Constr. rmsd 2.99672e+02 4.55589e+01 1.95555e-04 DD step 33614499 load imb.: force 21.6% Step Time Lambda 33614500 672290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18237e+03 1.22901e+04 4.57180e+01 6.18352e+01 -9.13149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47747e+04 -1.53433e+04 -1.25853e+05 3.10936e+04 -9.47593e+04 Temperature Pressure (bar) Constr. rmsd 2.97425e+02 -5.41979e+01 1.97807e-04 DD step 33614999 load imb.: force 21.4% Step Time Lambda 33615000 672300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99877e+03 1.20661e+04 2.83601e+01 6.46940e+01 -9.09466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53599e+04 -1.51083e+04 -1.26257e+05 3.14331e+04 -9.48238e+04 Temperature Pressure (bar) Constr. rmsd 3.00673e+02 6.30687e+01 1.95437e-04 DD step 33615499 load imb.: force 20.7% Step Time Lambda 33615500 672310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04119e+03 1.23800e+04 4.01395e+01 5.59638e+01 -9.09658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49307e+04 -1.53686e+04 -1.25748e+05 3.13000e+04 -9.44478e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 -1.56376e+01 1.86564e-04 DD step 33615999 load imb.: force 16.9% Step Time Lambda 33616000 672320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08901e+03 1.20618e+04 3.63205e+01 6.81122e+01 -9.13122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47276e+04 -1.51714e+04 -1.25956e+05 3.11953e+04 -9.47607e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 1.93837e+01 2.03388e-04 DD step 33616499 load imb.: force 17.0% Step Time Lambda 33616500 672330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07961e+03 1.19881e+04 4.92874e+01 5.40769e+01 -9.17061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42580e+04 -1.50708e+04 -1.25864e+05 3.10568e+04 -9.48070e+04 Temperature Pressure (bar) Constr. rmsd 2.97073e+02 -1.62151e+01 1.91922e-04 DD step 33616999 load imb.: force 19.4% Step Time Lambda 33617000 672340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93710e+03 1.22091e+04 2.43908e+01 5.73342e+01 -9.09899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51061e+04 -1.51841e+04 -1.26052e+05 3.14019e+04 -9.46503e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 -1.48984e+01 1.93845e-04 DD step 33617499 load imb.: force 21.6% Step Time Lambda 33617500 672350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99529e+03 1.22206e+04 3.32899e+01 7.04502e+01 -9.19271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50495e+04 -1.50751e+04 -1.26732e+05 3.17261e+04 -9.50061e+04 Temperature Pressure (bar) Constr. rmsd 3.03475e+02 -8.84833e+01 1.87007e-04 DD step 33617999 load imb.: force 23.9% Step Time Lambda 33618000 672360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19638e+03 1.24128e+04 2.93884e+01 7.85028e+01 -9.12223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48632e+04 -1.53683e+04 -1.25737e+05 3.19863e+04 -9.37504e+04 Temperature Pressure (bar) Constr. rmsd 3.05965e+02 -3.34820e+01 2.02269e-04 DD step 33618499 load imb.: force 17.2% Step Time Lambda 33618500 672370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90872e+03 1.22896e+04 4.12318e+01 6.22928e+01 -9.15763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46389e+04 -1.52697e+04 -1.26183e+05 3.11996e+04 -9.49835e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 -5.68966e+01 1.98714e-04 DD step 33618999 load imb.: force 16.7% Step Time Lambda 33619000 672380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08849e+03 1.21549e+04 4.08091e+01 6.11000e+01 -9.15547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46891e+04 -1.51953e+04 -1.26094e+05 3.15077e+04 -9.45862e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 8.00339e+01 1.98481e-04 DD step 33619499 load imb.: force 17.7% Step Time Lambda 33619500 672390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98831e+03 1.22244e+04 3.82413e+01 7.33713e+01 -9.07084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49270e+04 -1.52612e+04 -1.25572e+05 3.14191e+04 -9.41532e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 1.26324e+01 1.88481e-04 DD step 33619999 load imb.: force 21.1% Step Time Lambda 33620000 672400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01623e+03 1.21583e+04 2.99169e+01 7.98825e+01 -9.06725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52224e+04 -1.53270e+04 -1.25937e+05 3.14872e+04 -9.44503e+04 Temperature Pressure (bar) Constr. rmsd 3.01190e+02 -4.60283e+01 1.95393e-04 DD step 33620499 load imb.: force 19.0% Step Time Lambda 33620500 672410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96435e+03 1.23257e+04 2.69490e+01 4.92654e+01 -9.11636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48072e+04 -1.51958e+04 -1.25800e+05 3.10511e+04 -9.47493e+04 Temperature Pressure (bar) Constr. rmsd 2.97019e+02 -2.01353e+01 1.79893e-04 DD step 33620999 load imb.: force 20.7% Step Time Lambda 33621000 672420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17897e+03 1.22287e+04 3.07479e+01 5.39513e+01 -9.15670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43593e+04 -1.52328e+04 -1.25667e+05 3.09078e+04 -9.47590e+04 Temperature Pressure (bar) Constr. rmsd 2.95648e+02 -1.01494e+02 2.02436e-04 DD step 33621499 load imb.: force 18.6% Step Time Lambda 33621500 672430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15013e+03 1.21900e+04 3.73339e+01 6.92076e+01 -9.12720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46874e+04 -1.52008e+04 -1.25714e+05 3.10748e+04 -9.46388e+04 Temperature Pressure (bar) Constr. rmsd 2.97245e+02 -7.44909e+01 1.92474e-04 DD step 33621999 load imb.: force 18.9% Step Time Lambda 33622000 672440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11903e+03 1.23031e+04 2.96592e+01 5.28211e+01 -9.07291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51488e+04 -1.53851e+04 -1.25758e+05 3.11579e+04 -9.46005e+04 Temperature Pressure (bar) Constr. rmsd 2.98040e+02 -1.33906e+01 1.84074e-04 DD step 33622499 load imb.: force 18.9% Step Time Lambda 33622500 672450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98861e+03 1.21001e+04 2.94183e+01 6.02069e+01 -9.10957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46778e+04 -1.51091e+04 -1.25704e+05 3.11906e+04 -9.45137e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 1.86323e+01 1.91327e-04 DD step 33622999 load imb.: force 19.6% Step Time Lambda 33623000 672460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97608e+03 1.23919e+04 2.64297e+01 6.29128e+01 -9.07441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54561e+04 -1.53035e+04 -1.26046e+05 3.14082e+04 -9.46381e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 -2.39354e+01 1.98074e-04 DD step 33623499 load imb.: force 22.9% Step Time Lambda 33623500 672470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95837e+03 1.21660e+04 3.42539e+01 5.64719e+01 -9.11056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48267e+04 -1.51412e+04 -1.25858e+05 3.15756e+04 -9.42828e+04 Temperature Pressure (bar) Constr. rmsd 3.02036e+02 -1.40766e+01 1.96046e-04 DD step 33623999 load imb.: force 17.3% Step Time Lambda 33624000 672480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14599e+03 1.22400e+04 3.89995e+01 8.20058e+01 -9.17318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49709e+04 -1.53126e+04 -1.26508e+05 3.14246e+04 -9.50837e+04 Temperature Pressure (bar) Constr. rmsd 3.00591e+02 3.22941e+01 2.03919e-04 DD step 33624499 load imb.: force 19.4% Step Time Lambda 33624500 672490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08130e+03 1.21112e+04 3.14687e+01 6.91214e+01 -9.15216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44404e+04 -1.52351e+04 -1.25904e+05 3.16477e+04 -9.42564e+04 Temperature Pressure (bar) Constr. rmsd 3.02725e+02 -8.39098e+01 1.86157e-04 DD step 33624999 load imb.: force 19.8% Step Time Lambda 33625000 672500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04051e+03 1.24909e+04 3.65125e+01 6.54060e+01 -9.14688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51688e+04 -1.53803e+04 -1.26385e+05 3.12273e+04 -9.51573e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 5.69841e+00 1.99940e-04 DD step 33625499 load imb.: force 19.3% Step Time Lambda 33625500 672510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13732e+03 1.22303e+04 5.00975e+01 5.20072e+01 -9.10062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46191e+04 -1.52161e+04 -1.25372e+05 3.12820e+04 -9.40897e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 -8.66903e+01 1.91405e-04 DD step 33625999 load imb.: force 20.5% Step Time Lambda 33626000 672520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01449e+03 1.22595e+04 3.37172e+01 4.99498e+01 -9.16523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44284e+04 -1.52240e+04 -1.25947e+05 3.20469e+04 -9.39001e+04 Temperature Pressure (bar) Constr. rmsd 3.06545e+02 1.33309e+01 2.11279e-04 DD step 33626499 load imb.: force 17.9% Step Time Lambda 33626500 672530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04372e+03 1.21939e+04 5.19041e+01 4.76122e+01 -9.12737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46910e+04 -1.51721e+04 -1.25800e+05 3.13752e+04 -9.44245e+04 Temperature Pressure (bar) Constr. rmsd 3.00119e+02 -8.98703e+01 1.98692e-04 DD step 33626999 load imb.: force 18.0% Step Time Lambda 33627000 672540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79797e+03 1.23440e+04 3.92052e+01 6.18596e+01 -9.09416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48597e+04 -1.53108e+04 -1.25869e+05 3.10229e+04 -9.48461e+04 Temperature Pressure (bar) Constr. rmsd 2.96750e+02 -7.96796e+00 1.90699e-04 DD step 33627499 load imb.: force 21.7% Step Time Lambda 33627500 672550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09123e+03 1.21912e+04 4.53982e+01 6.18188e+01 -9.18867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46030e+04 -1.52532e+04 -1.26353e+05 3.13784e+04 -9.49748e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 -6.67646e+01 2.06176e-04 DD step 33627999 load imb.: force 23.3% Step Time Lambda 33628000 672560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13588e+03 1.22908e+04 3.35206e+01 6.34635e+01 -9.11709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52372e+04 -1.53269e+04 -1.26211e+05 3.15515e+04 -9.46598e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 -3.09925e+01 1.97465e-04 DD step 33628499 load imb.: force 18.6% Step Time Lambda 33628500 672570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17818e+03 1.25884e+04 3.49924e+01 5.33601e+01 -9.18656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50187e+04 -1.55668e+04 -1.26596e+05 3.15375e+04 -9.50587e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 1.60178e+01 1.93242e-04 DD step 33628999 load imb.: force 20.6% Step Time Lambda 33629000 672580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92045e+03 1.21001e+04 2.73997e+01 4.01829e+01 -9.13089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46913e+04 -1.50928e+04 -1.26005e+05 3.13496e+04 -9.46553e+04 Temperature Pressure (bar) Constr. rmsd 2.99874e+02 1.70336e+01 2.06912e-04 DD step 33629499 load imb.: force 20.3% Step Time Lambda 33629500 672590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95116e+03 1.22098e+04 3.77113e+01 5.23917e+01 -9.14481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46944e+04 -1.50909e+04 -1.25982e+05 3.13090e+04 -9.46734e+04 Temperature Pressure (bar) Constr. rmsd 2.99486e+02 -4.70211e+01 2.00630e-04 DD step 33629999 load imb.: force 19.9% Step Time Lambda 33630000 672600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98133e+03 1.22798e+04 4.97180e+01 7.10409e+01 -9.15676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47630e+04 -1.52883e+04 -1.26237e+05 3.16950e+04 -9.45419e+04 Temperature Pressure (bar) Constr. rmsd 3.03178e+02 -5.57769e+01 2.01286e-04 DD step 33630499 load imb.: force 21.2% Step Time Lambda 33630500 672610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00313e+03 1.22386e+04 5.84072e+01 6.89335e+01 -9.08303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53809e+04 -1.52791e+04 -1.26121e+05 3.11397e+04 -9.49816e+04 Temperature Pressure (bar) Constr. rmsd 2.97866e+02 7.74565e+00 1.85866e-04 DD step 33630999 load imb.: force 19.9% Step Time Lambda 33631000 672620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06225e+03 1.21158e+04 3.60646e+01 5.29483e+01 -9.12822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48594e+04 -1.52273e+04 -1.26102e+05 3.12676e+04 -9.48342e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 -4.46515e+01 1.92098e-04 DD step 33631499 load imb.: force 22.7% Step Time Lambda 33631500 672630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20536e+03 1.24279e+04 7.00316e+01 5.30261e+01 -9.08377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52831e+04 -1.53230e+04 -1.25687e+05 3.11398e+04 -9.45477e+04 Temperature Pressure (bar) Constr. rmsd 2.97868e+02 -4.51309e+01 2.00987e-04 DD step 33631999 load imb.: force 23.3% Step Time Lambda 33632000 672640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00308e+03 1.22732e+04 4.45052e+01 5.55012e+01 -9.10728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54570e+04 -1.52310e+04 -1.26384e+05 3.13379e+04 -9.50465e+04 Temperature Pressure (bar) Constr. rmsd 2.99763e+02 -3.93140e+01 1.98212e-04 DD step 33632499 load imb.: force 20.9% Step Time Lambda 33632500 672650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97038e+03 1.21415e+04 5.00613e+01 6.35842e+01 -9.11884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52804e+04 -1.51953e+04 -1.26438e+05 3.12911e+04 -9.51474e+04 Temperature Pressure (bar) Constr. rmsd 2.99314e+02 7.48422e+01 1.91662e-04 DD step 33632999 load imb.: force 20.5% Step Time Lambda 33633000 672660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17568e+03 1.23548e+04 4.11067e+01 5.47182e+01 -9.13047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41913e+04 -1.51976e+04 -1.25067e+05 3.12012e+04 -9.38660e+04 Temperature Pressure (bar) Constr. rmsd 2.98454e+02 1.57938e+01 2.01792e-04 DD step 33633499 load imb.: force 20.2% Step Time Lambda 33633500 672670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11344e+03 1.21988e+04 4.03295e+01 4.85562e+01 -9.04731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44566e+04 -1.52265e+04 -1.24755e+05 3.12799e+04 -9.34753e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 -1.14899e+00 1.96424e-04 DD step 33633999 load imb.: force 18.2% Step Time Lambda 33634000 672680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09733e+03 1.20274e+04 3.85566e+01 8.35953e+01 -9.12632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44945e+04 -1.52266e+04 -1.25737e+05 3.11193e+04 -9.46181e+04 Temperature Pressure (bar) Constr. rmsd 2.97671e+02 -2.50213e+01 1.80510e-04 DD step 33634499 load imb.: force 19.7% Step Time Lambda 33634500 672690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01276e+03 1.23837e+04 3.02973e+01 5.95923e+01 -9.04978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49650e+04 -1.53310e+04 -1.25307e+05 3.09009e+04 -9.44065e+04 Temperature Pressure (bar) Constr. rmsd 2.95583e+02 -2.60472e+01 2.02953e-04 DD step 33634999 load imb.: force 20.9% Step Time Lambda 33635000 672700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09671e+03 1.23135e+04 5.82908e+01 8.28514e+01 -9.08859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54296e+04 -1.54021e+04 -1.26166e+05 3.14070e+04 -9.47593e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 1.76758e+01 1.96040e-04 DD step 33635499 load imb.: force 21.5% Step Time Lambda 33635500 672710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06304e+03 1.22338e+04 3.32112e+01 5.99810e+01 -9.10313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45382e+04 -1.51563e+04 -1.25336e+05 3.15694e+04 -9.37664e+04 Temperature Pressure (bar) Constr. rmsd 3.01977e+02 -5.33169e+00 1.99791e-04 DD step 33635999 load imb.: force 19.9% Step Time Lambda 33636000 672720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22600e+03 1.22065e+04 3.89197e+01 4.25611e+01 -9.17057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44707e+04 -1.53242e+04 -1.25987e+05 3.15391e+04 -9.44475e+04 Temperature Pressure (bar) Constr. rmsd 3.01687e+02 5.87044e+01 1.88737e-04 DD step 33636499 load imb.: force 17.6% Step Time Lambda 33636500 672730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03639e+03 1.21232e+04 1.88249e+01 5.42843e+01 -9.12590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43082e+04 -1.53085e+04 -1.25643e+05 3.15620e+04 -9.40810e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 1.62284e+00 2.04560e-04 DD step 33636999 load imb.: force 16.4% Step Time Lambda 33637000 672740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94681e+03 1.22272e+04 3.17773e+01 6.32392e+01 -9.11327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45998e+04 -1.50500e+04 -1.25513e+05 3.15509e+04 -9.39626e+04 Temperature Pressure (bar) Constr. rmsd 3.01800e+02 2.12725e+01 2.07073e-04 DD step 33637499 load imb.: force 18.8% Step Time Lambda 33637500 672750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93433e+03 1.20868e+04 3.39946e+01 5.28872e+01 -9.07183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43501e+04 -1.51488e+04 -1.25109e+05 3.12884e+04 -9.38207e+04 Temperature Pressure (bar) Constr. rmsd 2.99289e+02 -9.36188e+01 1.94139e-04 DD step 33637999 load imb.: force 18.2% Step Time Lambda 33638000 672760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27832e+03 1.22904e+04 3.32563e+01 6.46060e+01 -9.15669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49755e+04 -1.52400e+04 -1.26116e+05 3.12775e+04 -9.48384e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 6.37221e+01 1.90193e-04 DD step 33638499 load imb.: force 17.9% Step Time Lambda 33638500 672770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07358e+03 1.21372e+04 2.48063e+01 8.11232e+01 -9.14645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46440e+04 -1.51882e+04 -1.25980e+05 3.13535e+04 -9.46265e+04 Temperature Pressure (bar) Constr. rmsd 2.99911e+02 3.43173e+01 2.11703e-04 DD step 33638999 load imb.: force 19.5% Step Time Lambda 33639000 672780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02974e+03 1.23717e+04 3.35289e+01 6.26843e+01 -9.10435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52998e+04 -1.53621e+04 -1.26208e+05 3.10684e+04 -9.51394e+04 Temperature Pressure (bar) Constr. rmsd 2.97184e+02 1.99987e+01 1.84032e-04 DD step 33639499 load imb.: force 19.6% Step Time Lambda 33639500 672790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90864e+03 1.21138e+04 2.75501e+01 3.75073e+01 -9.10436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48384e+04 -1.51678e+04 -1.25962e+05 3.14436e+04 -9.45186e+04 Temperature Pressure (bar) Constr. rmsd 3.00774e+02 1.82865e+01 1.92760e-04 DD step 33639999 load imb.: force 21.3% Step Time Lambda 33640000 672800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16790e+03 1.23161e+04 2.79477e+01 6.79752e+01 -9.16130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48891e+04 -1.53127e+04 -1.26235e+05 3.11992e+04 -9.50356e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 -6.53120e+01 1.90264e-04 DD step 33640499 load imb.: force 18.3% Step Time Lambda 33640500 672810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07789e+03 1.23036e+04 3.53354e+01 6.92393e+01 -9.08751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50235e+04 -1.51257e+04 -1.25538e+05 3.09377e+04 -9.46005e+04 Temperature Pressure (bar) Constr. rmsd 2.95934e+02 8.42095e+01 1.94040e-04 DD step 33640999 load imb.: force 19.2% Step Time Lambda 33641000 672820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29337e+03 1.23244e+04 6.97094e+01 4.14217e+01 -9.16173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.52453e+04 -1.25857e+05 3.18050e+04 -9.40521e+04 Temperature Pressure (bar) Constr. rmsd 3.04230e+02 -7.23314e+00 1.92853e-04 DD step 33641499 load imb.: force 20.3% Step Time Lambda 33641500 672830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02939e+03 1.24173e+04 3.25377e+01 6.24493e+01 -9.12136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47787e+04 -1.54245e+04 -1.25875e+05 3.10905e+04 -9.47846e+04 Temperature Pressure (bar) Constr. rmsd 2.97396e+02 4.80590e+01 1.88162e-04 DD step 33641999 load imb.: force 20.1% Step Time Lambda 33642000 672840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90235e+03 1.21618e+04 3.78061e+01 7.29363e+01 -9.10525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48568e+04 -1.52445e+04 -1.25979e+05 3.18039e+04 -9.41750e+04 Temperature Pressure (bar) Constr. rmsd 3.04220e+02 3.29746e+01 2.11072e-04 DD step 33642499 load imb.: force 18.5% Step Time Lambda 33642500 672850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04688e+03 1.21158e+04 4.13405e+01 6.42447e+01 -9.08237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46284e+04 -1.51029e+04 -1.25287e+05 3.14362e+04 -9.38506e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 6.37689e-01 2.04382e-04 DD step 33642999 load imb.: force 22.4% Step Time Lambda 33643000 672860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17718e+03 1.21300e+04 5.16922e+01 5.73095e+01 -9.12015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47575e+04 -1.51593e+04 -1.25702e+05 3.10480e+04 -9.46541e+04 Temperature Pressure (bar) Constr. rmsd 2.96990e+02 9.12545e+00 1.85163e-04 DD step 33643499 load imb.: force 17.4% Step Time Lambda 33643500 672870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88434e+03 1.21607e+04 2.58970e+01 4.79473e+01 -9.10008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44831e+04 -1.50814e+04 -1.25446e+05 3.13280e+04 -9.41185e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 4.52950e+01 1.96113e-04 DD step 33643999 load imb.: force 17.6% Step Time Lambda 33644000 672880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91709e+03 1.23171e+04 4.51682e+01 9.54592e+01 -9.09959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55120e+04 -1.53294e+04 -1.26462e+05 3.17510e+04 -9.47115e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 3.64756e+01 2.01723e-04 DD step 33644499 load imb.: force 20.5% Step Time Lambda 33644500 672890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08853e+03 1.22949e+04 3.92231e+01 6.94149e+01 -9.14129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47174e+04 -1.53006e+04 -1.25939e+05 3.14978e+04 -9.44410e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 -1.01513e+02 2.13349e-04 DD step 33644999 load imb.: force 21.4% Step Time Lambda 33645000 672900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94388e+03 1.23075e+04 3.63611e+01 7.40875e+01 -9.15800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53867e+04 -1.52458e+04 -1.26851e+05 3.10918e+04 -9.57589e+04 Temperature Pressure (bar) Constr. rmsd 2.97408e+02 3.13329e+01 1.98310e-04 DD step 33645499 load imb.: force 17.3% Step Time Lambda 33645500 672910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17882e+03 1.22567e+04 4.01661e+01 7.78693e+01 -9.14401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52786e+04 -1.53116e+04 -1.26477e+05 3.07919e+04 -9.56848e+04 Temperature Pressure (bar) Constr. rmsd 2.94540e+02 3.77867e+00 1.93976e-04 DD step 33645999 load imb.: force 20.4% Step Time Lambda 33646000 672920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17785e+03 1.24269e+04 3.67370e+01 6.31409e+01 -9.16000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52688e+04 -1.54178e+04 -1.26582e+05 3.13505e+04 -9.52315e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 4.52003e-02 1.90982e-04 DD step 33646499 load imb.: force 23.6% Step Time Lambda 33646500 672930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00655e+03 1.22635e+04 2.83872e+01 5.89304e+01 -9.06375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55662e+04 -1.52116e+04 -1.26058e+05 3.12972e+04 -9.47608e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 7.60970e+01 1.88493e-04 DD step 33646999 load imb.: force 19.8% Step Time Lambda 33647000 672940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98804e+03 1.23215e+04 2.72908e+01 6.28188e+01 -9.05236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53020e+04 -1.53552e+04 -1.25781e+05 3.19374e+04 -9.38438e+04 Temperature Pressure (bar) Constr. rmsd 3.05497e+02 -2.04746e+01 1.97656e-04 DD step 33647499 load imb.: force 20.6% Step Time Lambda 33647500 672950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89729e+03 1.24277e+04 5.14275e+01 5.12089e+01 -9.07666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53097e+04 -1.51321e+04 -1.25781e+05 3.12870e+04 -9.44938e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 8.21387e+01 1.90782e-04 DD step 33647999 load imb.: force 18.8% Step Time Lambda 33648000 672960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99538e+03 1.23671e+04 3.29230e+01 6.16089e+01 -9.12433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51269e+04 -1.52796e+04 -1.26193e+05 3.18450e+04 -9.43478e+04 Temperature Pressure (bar) Constr. rmsd 3.04613e+02 7.34730e+00 1.97534e-04 DD step 33648499 load imb.: force 17.8% Step Time Lambda 33648500 672970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04215e+03 1.21470e+04 3.38596e+01 6.32827e+01 -9.14985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47523e+04 -1.52863e+04 -1.26251e+05 3.13611e+04 -9.48898e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 -2.53622e+01 1.94272e-04 DD step 33648999 load imb.: force 17.1% Step Time Lambda 33649000 672980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07499e+03 1.21232e+04 2.52623e+01 6.45632e+01 -9.10706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54383e+04 -1.52831e+04 -1.26504e+05 3.16598e+04 -9.48440e+04 Temperature Pressure (bar) Constr. rmsd 3.02842e+02 2.09053e+01 1.92082e-04 DD step 33649499 load imb.: force 18.3% Step Time Lambda 33649500 672990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23201e+03 1.25352e+04 2.45587e+01 5.73190e+01 -9.16601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52550e+04 -1.54190e+04 -1.26485e+05 3.12278e+04 -9.52572e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 -1.02780e+01 1.95659e-04 DD step 33649999 load imb.: force 21.2% Step Time Lambda 33650000 673000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06896e+03 1.19497e+04 4.45025e+01 5.75776e+01 -9.10404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43066e+04 -1.51877e+04 -1.25414e+05 3.12324e+04 -9.41816e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 2.06297e+01 1.85120e-04 DD step 33650499 load imb.: force 19.3% Step Time Lambda 33650500 673010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10876e+03 1.21213e+04 3.25643e+01 5.59459e+01 -9.10580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47436e+04 -1.52202e+04 -1.25703e+05 3.09972e+04 -9.47061e+04 Temperature Pressure (bar) Constr. rmsd 2.96503e+02 3.20057e+01 1.90694e-04 DD step 33650999 load imb.: force 22.2% Step Time Lambda 33651000 673020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21357e+03 1.21964e+04 4.67944e+01 4.96948e+01 -9.20174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46946e+04 -1.51222e+04 -1.26328e+05 3.14044e+04 -9.49232e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 2.73262e+01 2.07801e-04 DD step 33651499 load imb.: force 20.7% Step Time Lambda 33651500 673030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02962e+03 1.23014e+04 4.77316e+01 8.67285e+01 -9.12080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49088e+04 -1.52227e+04 -1.25874e+05 3.16522e+04 -9.42219e+04 Temperature Pressure (bar) Constr. rmsd 3.02768e+02 1.59155e+01 1.99254e-04 DD step 33651999 load imb.: force 22.6% Step Time Lambda 33652000 673040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13299e+03 1.21160e+04 4.95908e+01 5.20209e+01 -9.12384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50318e+04 -1.51718e+04 -1.26091e+05 3.14198e+04 -9.46716e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 5.03476e+01 2.03523e-04 DD step 33652499 load imb.: force 19.6% Step Time Lambda 33652500 673050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09607e+03 1.22207e+04 3.35987e+01 6.68315e+01 -9.13454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52299e+04 -1.52148e+04 -1.26373e+05 3.14670e+04 -9.49058e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 1.42192e+02 1.97086e-04 DD step 33652999 load imb.: force 18.7% Step Time Lambda 33653000 673060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19829e+03 1.21716e+04 3.84327e+01 7.14833e+01 -9.12753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46636e+04 -1.51932e+04 -1.25652e+05 3.17985e+04 -9.38538e+04 Temperature Pressure (bar) Constr. rmsd 3.04168e+02 4.19619e+01 1.90109e-04 DD step 33653499 load imb.: force 17.6% Step Time Lambda 33653500 673070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06248e+03 1.22904e+04 4.58880e+01 6.34422e+01 -9.03747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52612e+04 -1.53916e+04 -1.25565e+05 3.11009e+04 -9.44644e+04 Temperature Pressure (bar) Constr. rmsd 2.97495e+02 -1.37163e+02 2.01704e-04 DD step 33653999 load imb.: force 24.7% Step Time Lambda 33654000 673080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15768e+03 1.23605e+04 4.67963e+01 6.61437e+01 -9.10483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47622e+04 -1.53824e+04 -1.25562e+05 3.12256e+04 -9.43362e+04 Temperature Pressure (bar) Constr. rmsd 2.98689e+02 -7.70874e+01 1.96254e-04 DD step 33654499 load imb.: force 20.0% Step Time Lambda 33654500 673090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15925e+03 1.22728e+04 2.60512e+01 4.73746e+01 -9.10922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50701e+04 -1.53533e+04 -1.26010e+05 3.15463e+04 -9.44638e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 -2.20712e+00 1.94094e-04 DD step 33654999 load imb.: force 21.6% Step Time Lambda 33655000 673100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08897e+03 1.21782e+04 5.50250e+01 6.47911e+01 -9.05966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48490e+04 -1.53114e+04 -1.25370e+05 3.15375e+04 -9.38325e+04 Temperature Pressure (bar) Constr. rmsd 3.01672e+02 -1.37384e+00 1.97670e-04 DD step 33655499 load imb.: force 20.0% Step Time Lambda 33655500 673110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98262e+03 1.23274e+04 2.46845e+01 6.15614e+01 -9.14880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49601e+04 -1.52147e+04 -1.26266e+05 3.15474e+04 -9.47190e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 -9.51304e+01 1.99202e-04 DD step 33655999 load imb.: force 20.6% Step Time Lambda 33656000 673120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12376e+03 1.22075e+04 2.60450e+01 4.81343e+01 -9.10108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47324e+04 -1.53042e+04 -1.25642e+05 3.11480e+04 -9.44939e+04 Temperature Pressure (bar) Constr. rmsd 2.97946e+02 -9.46363e+01 1.98037e-04 DD step 33656499 load imb.: force 17.2% Step Time Lambda 33656500 673130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13240e+03 1.20253e+04 4.15014e+01 6.15092e+01 -9.11325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46761e+04 -1.51787e+04 -1.25727e+05 3.13621e+04 -9.43645e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 -5.00791e+01 2.08380e-04 DD step 33656999 load imb.: force 20.3% Step Time Lambda 33657000 673140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01914e+03 1.22067e+04 2.96865e+01 6.50484e+01 -9.06760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51840e+04 -1.52912e+04 -1.25831e+05 3.15395e+04 -9.42911e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 9.78112e+01 1.93212e-04 DD step 33657499 load imb.: force 19.1% Step Time Lambda 33657500 673150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03282e+03 1.22682e+04 2.39420e+01 5.47683e+01 -9.12048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47564e+04 -1.52709e+04 -1.25852e+05 3.18071e+04 -9.40453e+04 Temperature Pressure (bar) Constr. rmsd 3.04250e+02 8.37005e+01 2.03259e-04 DD step 33657999 load imb.: force 19.4% Step Time Lambda 33658000 673160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06970e+03 1.21648e+04 1.73476e+01 5.52429e+01 -9.13082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45128e+04 -1.53017e+04 -1.25816e+05 3.14951e+04 -9.43205e+04 Temperature Pressure (bar) Constr. rmsd 3.01266e+02 8.87729e+00 2.00753e-04 DD step 33658499 load imb.: force 20.0% Step Time Lambda 33658500 673170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21019e+03 1.22485e+04 2.63723e+01 5.46170e+01 -9.09634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53562e+04 -1.53311e+04 -1.26111e+05 3.11143e+04 -9.49968e+04 Temperature Pressure (bar) Constr. rmsd 2.97623e+02 1.41090e+01 1.99663e-04 DD step 33658999 load imb.: force 18.8% Step Time Lambda 33659000 673180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96264e+03 1.21818e+04 3.51213e+01 4.52196e+01 -9.14057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46993e+04 -1.52919e+04 -1.26172e+05 3.18781e+04 -9.42940e+04 Temperature Pressure (bar) Constr. rmsd 3.04930e+02 -7.25616e+01 2.08271e-04 DD step 33659499 load imb.: force 19.5% Step Time Lambda 33659500 673190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01640e+03 1.22785e+04 4.84780e+01 4.86018e+01 -9.13332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48837e+04 -1.51805e+04 -1.26005e+05 3.15619e+04 -9.44435e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 -6.23311e+01 1.99704e-04 DD step 33659999 load imb.: force 17.2% Step Time Lambda 33660000 673200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14779e+03 1.21689e+04 2.95354e+01 7.46257e+01 -9.11505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49605e+04 -1.52660e+04 -1.25956e+05 3.16023e+04 -9.43539e+04 Temperature Pressure (bar) Constr. rmsd 3.02292e+02 2.27584e+01 2.06844e-04 DD step 33660499 load imb.: force 18.9% Step Time Lambda 33660500 673210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28616e+03 1.21128e+04 3.22054e+01 8.50979e+01 -9.15103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47968e+04 -1.52467e+04 -1.26038e+05 3.18661e+04 -9.41716e+04 Temperature Pressure (bar) Constr. rmsd 3.04814e+02 -4.21850e+01 2.12892e-04 DD step 33660999 load imb.: force 22.3% Step Time Lambda 33661000 673220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01257e+03 1.21372e+04 3.48925e+01 5.36977e+01 -9.14599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47185e+04 -1.51856e+04 -1.26126e+05 3.12067e+04 -9.49189e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 -3.13528e+01 1.90138e-04 DD step 33661499 load imb.: force 17.7% Step Time Lambda 33661500 673230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09943e+03 1.23226e+04 4.43520e+01 5.38559e+01 -9.10443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44544e+04 -1.52444e+04 -1.25223e+05 3.13982e+04 -9.38246e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 -6.91312e+01 1.90797e-04 DD step 33661999 load imb.: force 18.0% Step Time Lambda 33662000 673240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11435e+03 1.23796e+04 2.82483e+01 5.71550e+01 -9.12341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44149e+04 -1.53518e+04 -1.25421e+05 3.16828e+04 -9.37386e+04 Temperature Pressure (bar) Constr. rmsd 3.03061e+02 -3.78916e+01 1.96778e-04 DD step 33662499 load imb.: force 18.3% Step Time Lambda 33662500 673250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15859e+03 1.21508e+04 4.76933e+01 5.91239e+01 -9.14708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44700e+04 -1.51237e+04 -1.25648e+05 3.12497e+04 -9.43986e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 -8.36742e+01 2.00842e-04 DD step 33662999 load imb.: force 20.6% Step Time Lambda 33663000 673260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22105e+03 1.23767e+04 3.75078e+01 3.83618e+01 -9.13601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52925e+04 -1.52671e+04 -1.26246e+05 3.15104e+04 -9.47358e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 -5.03625e+01 1.92388e-04 DD step 33663499 load imb.: force 23.7% Step Time Lambda 33663500 673270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24157e+03 1.22360e+04 2.64402e+01 6.92090e+01 -9.13997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44295e+04 -1.51811e+04 -1.25437e+05 3.15244e+04 -9.39126e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 -2.97496e+01 1.93121e-04 DD step 33663999 load imb.: force 18.7% Step Time Lambda 33664000 673280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94476e+03 1.21866e+04 3.83245e+01 6.72979e+01 -9.16756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40842e+04 -1.51704e+04 -1.25693e+05 3.13182e+04 -9.43750e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 -2.74549e+00 2.03514e-04 DD step 33664499 load imb.: force 24.1% Step Time Lambda 33664500 673290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23477e+03 1.23433e+04 3.31707e+01 9.53636e+01 -9.12509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48908e+04 -1.52699e+04 -1.25705e+05 3.15702e+04 -9.41348e+04 Temperature Pressure (bar) Constr. rmsd 3.01984e+02 9.36150e+01 2.04360e-04 DD step 33664999 load imb.: force 18.5% Step Time Lambda 33665000 673300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24121e+03 1.21580e+04 2.08746e+01 5.20384e+01 -9.15233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42553e+04 -1.52932e+04 -1.25600e+05 3.14263e+04 -9.41733e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -2.66952e+01 1.98839e-04 DD step 33665499 load imb.: force 23.2% Step Time Lambda 33665500 673310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26779e+03 1.23150e+04 2.25457e+01 5.39269e+01 -9.15967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48648e+04 -1.52681e+04 -1.26070e+05 3.15249e+04 -9.45454e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 -1.57120e+01 2.02007e-04 DD step 33665999 load imb.: force 18.2% Step Time Lambda 33666000 673320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07422e+03 1.22989e+04 2.90652e+01 4.22249e+01 -9.12669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53243e+04 -1.53169e+04 -1.26464e+05 3.16479e+04 -9.48158e+04 Temperature Pressure (bar) Constr. rmsd 3.02728e+02 3.26241e+01 2.01933e-04 DD step 33666499 load imb.: force 19.3% Step Time Lambda 33666500 673330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00438e+03 1.23360e+04 3.20693e+01 7.12624e+01 -9.12268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44014e+04 -1.51499e+04 -1.25334e+05 3.12210e+04 -9.41133e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 -2.35491e+01 1.96190e-04 DD step 33666999 load imb.: force 19.0% Step Time Lambda 33667000 673340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92769e+03 1.21066e+04 4.37109e+01 5.25249e+01 -9.13973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45198e+04 -1.52081e+04 -1.25995e+05 3.13617e+04 -9.46330e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 -6.99735e+01 1.87840e-04 DD step 33667499 load imb.: force 21.6% Step Time Lambda 33667500 673350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08929e+03 1.22409e+04 2.55763e+01 7.07025e+01 -9.07722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49822e+04 -1.53473e+04 -1.25675e+05 3.10605e+04 -9.46147e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 4.56253e+01 1.97566e-04 DD step 33667999 load imb.: force 21.6% Step Time Lambda 33668000 673360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90579e+03 1.20944e+04 3.50191e+01 9.14427e+01 -9.15063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47634e+04 -1.52136e+04 -1.26357e+05 3.16578e+04 -9.46988e+04 Temperature Pressure (bar) Constr. rmsd 3.02822e+02 9.58088e+01 2.18993e-04 DD step 33668499 load imb.: force 17.2% Step Time Lambda 33668500 673370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87273e+03 1.21572e+04 3.35839e+01 4.01941e+01 -9.04569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50864e+04 -1.51789e+04 -1.25618e+05 3.15093e+04 -9.41091e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 -9.69253e+00 1.89139e-04 DD step 33668999 load imb.: force 25.2% Step Time Lambda 33669000 673380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97822e+03 1.23707e+04 3.05825e+01 5.23715e+01 -9.09094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51299e+04 -1.52769e+04 -1.25884e+05 3.15186e+04 -9.43657e+04 Temperature Pressure (bar) Constr. rmsd 3.01491e+02 -1.63313e+01 1.91315e-04 DD step 33669499 load imb.: force 19.2% Step Time Lambda 33669500 673390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13465e+03 1.22001e+04 3.87042e+01 7.67467e+01 -9.05277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60576e+04 -1.53123e+04 -1.26447e+05 3.22205e+04 -9.42268e+04 Temperature Pressure (bar) Constr. rmsd 3.08205e+02 3.62358e+01 1.99572e-04 DD step 33669999 load imb.: force 17.9% Step Time Lambda 33670000 673400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09468e+03 1.21076e+04 3.95682e+01 5.74860e+01 -9.11595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46115e+04 -1.51986e+04 -1.25670e+05 3.13670e+04 -9.43033e+04 Temperature Pressure (bar) Constr. rmsd 3.00040e+02 -1.41723e+01 1.96788e-04 DD step 33670499 load imb.: force 18.9% Step Time Lambda 33670500 673410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17893e+03 1.23762e+04 3.48824e+01 6.78407e+01 -9.16565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48664e+04 -1.53670e+04 -1.26232e+05 3.13190e+04 -9.49131e+04 Temperature Pressure (bar) Constr. rmsd 2.99582e+02 -8.93900e+01 1.96775e-04 DD step 33670999 load imb.: force 20.0% Step Time Lambda 33671000 673420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01464e+03 1.22133e+04 3.04243e+01 6.85581e+01 -9.09070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50285e+04 -1.53398e+04 -1.25948e+05 3.13409e+04 -9.46076e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 1.82081e+01 1.91160e-04 DD step 33671499 load imb.: force 16.1% Step Time Lambda 33671500 673430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07464e+03 1.21519e+04 2.69068e+01 6.42393e+01 -9.10170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48094e+04 -1.51813e+04 -1.25690e+05 3.16882e+04 -9.40018e+04 Temperature Pressure (bar) Constr. rmsd 3.03113e+02 -3.69775e+01 1.94553e-04 DD step 33671999 load imb.: force 17.2% Step Time Lambda 33672000 673440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23171e+03 1.22059e+04 5.10632e+01 4.97572e+01 -9.14206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50535e+04 -1.54214e+04 -1.26357e+05 3.12427e+04 -9.51143e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 -8.54746e+01 1.92431e-04 DD step 33672499 load imb.: force 17.2% Step Time Lambda 33672500 673450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25227e+03 1.21892e+04 2.14496e+01 4.78059e+01 -9.15698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44951e+04 -1.52622e+04 -1.25816e+05 3.15929e+04 -9.42235e+04 Temperature Pressure (bar) Constr. rmsd 3.02202e+02 -4.86783e+01 1.91274e-04 DD step 33672999 load imb.: force 18.9% Step Time Lambda 33673000 673460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11219e+03 1.23932e+04 3.67562e+01 5.40391e+01 -9.14058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56079e+04 -1.54271e+04 -1.26845e+05 3.10803e+04 -9.57642e+04 Temperature Pressure (bar) Constr. rmsd 2.97298e+02 -6.52856e+01 1.96525e-04 DD step 33673499 load imb.: force 22.1% Step Time Lambda 33673500 673470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15564e+03 1.21245e+04 4.59975e+01 7.59324e+01 -9.19047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44464e+04 -1.50808e+04 -1.26030e+05 3.14309e+04 -9.45988e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 5.83646e+00 2.06554e-04 DD step 33673999 load imb.: force 18.9% Step Time Lambda 33674000 673480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01840e+03 1.23686e+04 3.25534e+01 6.05841e+01 -9.14332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52563e+04 -1.53938e+04 -1.26603e+05 3.14241e+04 -9.51791e+04 Temperature Pressure (bar) Constr. rmsd 3.00587e+02 -1.17895e+02 2.00932e-04 DD step 33674499 load imb.: force 23.8% Step Time Lambda 33674500 673490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96619e+03 1.23524e+04 2.93966e+01 8.75234e+01 -9.09537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56697e+04 -1.54377e+04 -1.26626e+05 3.16352e+04 -9.49905e+04 Temperature Pressure (bar) Constr. rmsd 3.02606e+02 -9.14479e+01 2.01437e-04 DD step 33674999 load imb.: force 23.4% Step Time Lambda 33675000 673500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09579e+03 1.21918e+04 3.09371e+01 3.74816e+01 -9.13247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46493e+04 -1.53067e+04 -1.25925e+05 3.11716e+04 -9.47531e+04 Temperature Pressure (bar) Constr. rmsd 2.98172e+02 -5.02966e+01 1.83857e-04 DD step 33675499 load imb.: force 21.0% Step Time Lambda 33675500 673510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17330e+03 1.24033e+04 4.19497e+01 4.90560e+01 -9.05897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55173e+04 -1.54360e+04 -1.25875e+05 3.14364e+04 -9.44390e+04 Temperature Pressure (bar) Constr. rmsd 3.00705e+02 1.31196e+01 1.95690e-04 DD step 33675999 load imb.: force 20.4% Step Time Lambda 33676000 673520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10949e+03 1.24016e+04 4.48150e+01 6.43776e+01 -9.12677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52661e+04 -1.53621e+04 -1.26276e+05 3.11767e+04 -9.50989e+04 Temperature Pressure (bar) Constr. rmsd 2.98220e+02 3.93635e+01 1.98433e-04 DD step 33676499 load imb.: force 18.9% Step Time Lambda 33676500 673530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23738e+03 1.21849e+04 4.09312e+01 7.31335e+01 -9.11789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48762e+04 -1.52959e+04 -1.25815e+05 3.10334e+04 -9.47813e+04 Temperature Pressure (bar) Constr. rmsd 2.96849e+02 -3.05539e+01 1.89762e-04 DD step 33676999 load imb.: force 23.1% Step Time Lambda 33677000 673540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14150e+03 1.22036e+04 4.71720e+01 4.77737e+01 -9.16796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46804e+04 -1.52702e+04 -1.26190e+05 3.09425e+04 -9.52476e+04 Temperature Pressure (bar) Constr. rmsd 2.95980e+02 -5.58535e+01 1.78654e-04 DD step 33677499 load imb.: force 18.0% Step Time Lambda 33677500 673550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04198e+03 1.21990e+04 5.22715e+01 4.48842e+01 -9.12183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45883e+04 -1.50993e+04 -1.25568e+05 3.11776e+04 -9.43902e+04 Temperature Pressure (bar) Constr. rmsd 2.98229e+02 -8.22389e+01 2.05499e-04 DD step 33677999 load imb.: force 19.2% Step Time Lambda 33678000 673560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91282e+03 1.22292e+04 2.71889e+01 5.72482e+01 -9.13556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44104e+04 -1.51441e+04 -1.25684e+05 3.13528e+04 -9.43308e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 3.24318e+01 2.07723e-04 DD step 33678499 load imb.: force 17.9% Step Time Lambda 33678500 673570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12307e+03 1.22503e+04 1.48213e+01 6.30410e+01 -9.11128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45825e+04 -1.52940e+04 -1.25538e+05 3.14263e+04 -9.41118e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -1.71625e+01 2.00208e-04 DD step 33678999 load imb.: force 22.3% Step Time Lambda 33679000 673580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04166e+03 1.22058e+04 2.73537e+01 6.41481e+01 -9.14572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50238e+04 -1.52190e+04 -1.26361e+05 3.10732e+04 -9.52878e+04 Temperature Pressure (bar) Constr. rmsd 2.97230e+02 4.18595e+01 2.06405e-04 DD step 33679499 load imb.: force 21.4% Step Time Lambda 33679500 673590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84122e+03 1.21671e+04 4.52209e+01 5.85594e+01 -9.09176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46412e+04 -1.51936e+04 -1.25640e+05 3.05241e+04 -9.51162e+04 Temperature Pressure (bar) Constr. rmsd 2.91978e+02 1.40284e+01 1.88998e-04 DD step 33679999 load imb.: force 18.8% Step Time Lambda 33680000 673600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10137e+03 1.23007e+04 4.12904e+01 5.04899e+01 -9.09525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51769e+04 -1.52986e+04 -1.25934e+05 3.20280e+04 -9.39060e+04 Temperature Pressure (bar) Constr. rmsd 3.06363e+02 1.02870e+01 2.08923e-04 DD step 33680499 load imb.: force 20.9% Step Time Lambda 33680500 673610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10498e+03 1.24067e+04 2.85848e+01 5.79862e+01 -9.07704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43495e+04 -1.52237e+04 -1.24745e+05 3.15371e+04 -9.32081e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 1.63777e+01 2.02330e-04 DD step 33680999 load imb.: force 18.7% Step Time Lambda 33681000 673620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33518e+03 1.22965e+04 3.83720e+01 7.93687e+01 -9.12051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49871e+04 -1.53378e+04 -1.25781e+05 3.12027e+04 -9.45779e+04 Temperature Pressure (bar) Constr. rmsd 2.98469e+02 -5.30323e+01 1.87462e-04 DD step 33681499 load imb.: force 17.8% Step Time Lambda 33681500 673630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26925e+03 1.25921e+04 2.75001e+01 5.22509e+01 -9.13198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57166e+04 -1.54919e+04 -1.26587e+05 3.16508e+04 -9.49364e+04 Temperature Pressure (bar) Constr. rmsd 3.02756e+02 -7.75955e+00 1.99254e-04 DD step 33681999 load imb.: force 18.0% Step Time Lambda 33682000 673640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18571e+03 1.25083e+04 4.54574e+01 8.41885e+01 -9.10655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52721e+04 -1.54763e+04 -1.25990e+05 3.17415e+04 -9.42486e+04 Temperature Pressure (bar) Constr. rmsd 3.03623e+02 -9.56213e+01 2.01941e-04 DD step 33682499 load imb.: force 18.9% Step Time Lambda 33682500 673650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06389e+03 1.22703e+04 3.36638e+01 5.49898e+01 -9.12249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50911e+04 -1.53252e+04 -1.26218e+05 3.12936e+04 -9.49248e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 -2.85069e+01 2.10308e-04 DD step 33682999 load imb.: force 20.8% Step Time Lambda 33683000 673660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12452e+03 1.21988e+04 2.07201e+01 6.27153e+01 -9.14464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45942e+04 -1.53472e+04 -1.25981e+05 3.08905e+04 -9.50904e+04 Temperature Pressure (bar) Constr. rmsd 2.95483e+02 -2.20444e+01 2.01926e-04 DD step 33683499 load imb.: force 17.3% Step Time Lambda 33683500 673670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03652e+03 1.22292e+04 3.13557e+01 4.52934e+01 -9.11276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44383e+04 -1.53416e+04 -1.25565e+05 3.08892e+04 -9.46759e+04 Temperature Pressure (bar) Constr. rmsd 2.95470e+02 2.23662e+01 1.97777e-04 DD step 33683999 load imb.: force 19.0% Step Time Lambda 33684000 673680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14682e+03 1.24680e+04 3.45659e+01 3.84131e+01 -9.09744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51390e+04 -1.53705e+04 -1.25796e+05 3.14551e+04 -9.43410e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 -7.29324e+01 2.02900e-04 DD step 33684499 load imb.: force 19.3% Step Time Lambda 33684500 673690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05983e+03 1.22725e+04 3.12767e+01 6.45459e+01 -9.17812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45753e+04 -1.51989e+04 -1.26127e+05 3.12123e+04 -9.49149e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 -4.28603e+01 1.98944e-04 DD step 33684999 load imb.: force 18.8% Step Time Lambda 33685000 673700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13540e+03 1.23118e+04 4.91806e+01 6.02843e+01 -9.13610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50815e+04 -1.54502e+04 -1.26336e+05 3.16759e+04 -9.46601e+04 Temperature Pressure (bar) Constr. rmsd 3.02996e+02 -9.06073e+00 1.92102e-04 DD step 33685499 load imb.: force 22.7% Step Time Lambda 33685500 673710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25925e+03 1.22566e+04 5.21152e+01 8.09811e+01 -9.08076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44954e+04 -1.52336e+04 -1.24888e+05 3.12911e+04 -9.35965e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 -1.03554e+00 1.98714e-04 DD step 33685999 load imb.: force 19.8% Step Time Lambda 33686000 673720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87162e+03 1.21751e+04 3.82475e+01 5.70256e+01 -9.12054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52073e+04 -1.52062e+04 -1.26477e+05 3.18786e+04 -9.45984e+04 Temperature Pressure (bar) Constr. rmsd 3.04934e+02 -7.42143e+01 1.98196e-04 DD step 33686499 load imb.: force 17.8% Step Time Lambda 33686500 673730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11591e+03 1.22144e+04 4.10781e+01 6.32303e+01 -9.04424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51140e+04 -1.52934e+04 -1.25415e+05 3.11712e+04 -9.42441e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 5.10202e+01 1.99492e-04 DD step 33686999 load imb.: force 21.4% Step Time Lambda 33687000 673740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07625e+03 1.22454e+04 3.36194e+01 6.44534e+01 -9.13985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46556e+04 -1.52617e+04 -1.25896e+05 3.16696e+04 -9.42263e+04 Temperature Pressure (bar) Constr. rmsd 3.02936e+02 -6.20511e-02 1.99008e-04 DD step 33687499 load imb.: force 19.3% Step Time Lambda 33687500 673750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11317e+03 1.20754e+04 4.56318e+01 6.58750e+01 -9.12798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44714e+04 -1.50857e+04 -1.25537e+05 3.14874e+04 -9.40495e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 7.94296e+01 1.98460e-04 DD step 33687999 load imb.: force 21.8% Step Time Lambda 33688000 673760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14948e+03 1.22778e+04 3.29470e+01 5.51628e+01 -9.11798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52130e+04 -1.53331e+04 -1.26210e+05 3.11824e+04 -9.50280e+04 Temperature Pressure (bar) Constr. rmsd 2.98275e+02 5.00833e+01 2.02202e-04 DD step 33688499 load imb.: force 20.1% Step Time Lambda 33688500 673770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89581e+03 1.24729e+04 2.09657e+01 5.84065e+01 -9.05294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51308e+04 -1.53424e+04 -1.25554e+05 3.14663e+04 -9.40882e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 3.09252e+01 1.93320e-04 DD step 33688999 load imb.: force 23.0% Step Time Lambda 33689000 673780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25699e+03 1.21303e+04 2.52746e+01 8.30868e+01 -9.17180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45659e+04 -1.52777e+04 -1.26066e+05 3.12383e+04 -9.48278e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 -3.30277e+01 1.96202e-04 DD step 33689499 load imb.: force 20.4% Step Time Lambda 33689500 673790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23888e+03 1.21387e+04 2.67990e+01 4.76670e+01 -9.11133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49904e+04 -1.51939e+04 -1.25846e+05 3.07331e+04 -9.51126e+04 Temperature Pressure (bar) Constr. rmsd 2.93977e+02 8.51367e+01 1.93347e-04 DD step 33689999 load imb.: force 22.6% Step Time Lambda 33690000 673800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99225e+03 1.21136e+04 3.61284e+01 6.21379e+01 -9.12637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40336e+04 -1.50129e+04 -1.25106e+05 3.13763e+04 -9.37299e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 -3.74281e+00 1.90482e-04 DD step 33690499 load imb.: force 20.7% Step Time Lambda 33690500 673810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03129e+03 1.21940e+04 3.36889e+01 4.69984e+01 -9.08459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53196e+04 -1.52589e+04 -1.26119e+05 3.15371e+04 -9.45815e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 2.52980e+01 1.95021e-04 DD step 33690999 load imb.: force 18.4% Step Time Lambda 33691000 673820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11535e+03 1.21451e+04 4.83596e+01 5.36269e+01 -9.08929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44804e+04 -1.52078e+04 -1.25219e+05 3.13644e+04 -9.38542e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 -3.76790e+01 1.99695e-04 DD step 33691499 load imb.: force 20.7% Step Time Lambda 33691500 673830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04322e+03 1.23580e+04 3.44270e+01 6.61914e+01 -9.05658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48749e+04 -1.51886e+04 -1.25127e+05 3.15657e+04 -9.35618e+04 Temperature Pressure (bar) Constr. rmsd 3.01941e+02 -7.98144e+01 1.89648e-04 DD step 33691999 load imb.: force 17.2% Step Time Lambda 33692000 673840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11935e+03 1.22735e+04 5.80873e+01 6.08983e+01 -9.13078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47538e+04 -1.52426e+04 -1.25792e+05 3.20465e+04 -9.37459e+04 Temperature Pressure (bar) Constr. rmsd 3.06540e+02 -4.16615e+01 2.00550e-04 DD step 33692499 load imb.: force 22.4% Step Time Lambda 33692500 673850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11862e+03 1.21713e+04 4.20041e+01 5.04539e+01 -9.10595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48473e+04 -1.51017e+04 -1.25626e+05 3.11248e+04 -9.45014e+04 Temperature Pressure (bar) Constr. rmsd 2.97724e+02 4.83052e+01 2.01473e-04 DD step 33692999 load imb.: force 19.4% Step Time Lambda 33693000 673860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20890e+03 1.20623e+04 4.92387e+01 7.07113e+01 -9.17172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39467e+04 -1.51317e+04 -1.25404e+05 3.15758e+04 -9.38287e+04 Temperature Pressure (bar) Constr. rmsd 3.02038e+02 7.82842e+01 2.06745e-04 DD step 33693499 load imb.: force 20.1% Step Time Lambda 33693500 673870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00448e+03 1.23159e+04 6.33898e+01 6.09968e+01 -9.06131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53973e+04 -1.53923e+04 -1.25958e+05 3.13001e+04 -9.46579e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 -3.92280e+01 1.93332e-04 DD step 33693999 load imb.: force 19.6% Step Time Lambda 33694000 673880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19678e+03 1.23469e+04 4.08697e+01 7.74583e+01 -9.11141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49260e+04 -1.52498e+04 -1.25628e+05 3.18302e+04 -9.37978e+04 Temperature Pressure (bar) Constr. rmsd 3.04471e+02 -7.46049e+01 1.97839e-04 DD step 33694499 load imb.: force 21.0% Step Time Lambda 33694500 673890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05684e+03 1.22950e+04 4.46994e+01 4.14056e+01 -9.12978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44211e+04 -1.51222e+04 -1.25403e+05 3.12331e+04 -9.41700e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 -1.47550e+02 1.86648e-04 DD step 33694999 load imb.: force 17.9% Step Time Lambda 33695000 673900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11493e+03 1.21555e+04 4.74485e+01 5.43678e+01 -9.13701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39934e+04 -1.51775e+04 -1.25169e+05 3.18237e+04 -9.33452e+04 Temperature Pressure (bar) Constr. rmsd 3.04409e+02 -6.96139e+01 2.12077e-04 DD step 33695499 load imb.: force 21.4% Step Time Lambda 33695500 673910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04937e+03 1.21864e+04 5.16902e+01 5.48022e+01 -9.09266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45849e+04 -1.52705e+04 -1.25440e+05 3.15351e+04 -9.39047e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 -2.17871e+01 1.98077e-04 DD step 33695999 load imb.: force 22.9% Step Time Lambda 33696000 673920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20615e+03 1.22898e+04 4.62969e+01 6.78924e+01 -9.07431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47428e+04 -1.54494e+04 -1.25325e+05 3.17578e+04 -9.35673e+04 Temperature Pressure (bar) Constr. rmsd 3.03779e+02 4.77256e+01 1.94141e-04 DD step 33696499 load imb.: force 19.7% Step Time Lambda 33696500 673930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03773e+03 1.22306e+04 5.73638e+01 7.87227e+01 -9.08671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48136e+04 -1.52534e+04 -1.25530e+05 3.08629e+04 -9.46668e+04 Temperature Pressure (bar) Constr. rmsd 2.95219e+02 1.64847e+01 1.99399e-04 DD step 33696999 load imb.: force 20.1% Step Time Lambda 33697000 673940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08882e+03 1.24426e+04 3.14488e+01 8.56661e+01 -9.06846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44577e+04 -1.53167e+04 -1.24810e+05 3.18292e+04 -9.29813e+04 Temperature Pressure (bar) Constr. rmsd 3.04462e+02 2.43737e+01 1.98306e-04 DD step 33697499 load imb.: force 17.4% Step Time Lambda 33697500 673950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97738e+03 1.25179e+04 2.64823e+01 8.97652e+01 -9.04867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51668e+04 -1.53643e+04 -1.25406e+05 3.18287e+04 -9.35775e+04 Temperature Pressure (bar) Constr. rmsd 3.04457e+02 -1.67194e+01 1.97831e-04 DD step 33697999 load imb.: force 18.4% Step Time Lambda 33698000 673960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92727e+03 1.23696e+04 4.55603e+01 5.63995e+01 -9.08715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50455e+04 -1.52910e+04 -1.25809e+05 3.15106e+04 -9.42985e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 6.99765e+01 2.01135e-04 DD step 33698499 load imb.: force 22.4% Step Time Lambda 33698500 673970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98390e+03 1.21796e+04 3.37566e+01 8.34540e+01 -9.07732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44773e+04 -1.51330e+04 -1.25103e+05 3.13369e+04 -9.37659e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 1.06468e+02 1.93335e-04 DD step 33698999 load imb.: force 21.4% Step Time Lambda 33699000 673980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03232e+03 1.21018e+04 3.49156e+01 5.02477e+01 -9.09339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43674e+04 -1.51468e+04 -1.25229e+05 3.20163e+04 -9.32125e+04 Temperature Pressure (bar) Constr. rmsd 3.06252e+02 8.80763e+00 2.00004e-04 DD step 33699499 load imb.: force 21.8% Step Time Lambda 33699500 673990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95890e+03 1.23729e+04 3.70779e+01 7.59980e+01 -9.13631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50549e+04 -1.53535e+04 -1.26327e+05 3.10839e+04 -9.52427e+04 Temperature Pressure (bar) Constr. rmsd 2.97333e+02 -4.47191e+01 2.04428e-04 DD step 33699999 load imb.: force 17.5% Step Time Lambda 33700000 674000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04971e+03 1.22778e+04 2.87870e+01 6.76479e+01 -9.11436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50753e+04 -1.52127e+04 -1.26008e+05 3.12583e+04 -9.47493e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 1.05764e+01 1.92496e-04 DD step 33700499 load imb.: force 18.2% Step Time Lambda 33700500 674010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05390e+03 1.22163e+04 3.33141e+01 6.66545e+01 -9.07984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50965e+04 -1.53605e+04 -1.25885e+05 3.11118e+04 -9.47734e+04 Temperature Pressure (bar) Constr. rmsd 2.97599e+02 6.92948e+01 1.93064e-04 DD step 33700999 load imb.: force 17.7% Step Time Lambda 33701000 674020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22441e+03 1.24248e+04 3.09171e+01 6.41228e+01 -9.08140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48071e+04 -1.54716e+04 -1.25348e+05 3.13077e+04 -9.40406e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 -8.64588e+01 1.96773e-04 DD step 33701499 load imb.: force 20.1% Step Time Lambda 33701500 674030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07786e+03 1.22043e+04 3.89319e+01 5.30806e+01 -9.13566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47558e+04 -1.52387e+04 -1.25977e+05 3.16190e+04 -9.43580e+04 Temperature Pressure (bar) Constr. rmsd 3.02451e+02 -6.96845e+01 2.07119e-04 DD step 33701999 load imb.: force 21.5% Step Time Lambda 33702000 674040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03658e+03 1.21998e+04 3.65531e+01 5.67970e+01 -9.10457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51397e+04 -1.52798e+04 -1.26135e+05 3.15764e+04 -9.45590e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 -6.68068e+01 2.01108e-04 DD step 33702499 load imb.: force 20.9% Step Time Lambda 33702500 674050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11117e+03 1.21742e+04 4.81726e+01 6.18496e+01 -9.14843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46336e+04 -1.52592e+04 -1.25982e+05 3.10460e+04 -9.49356e+04 Temperature Pressure (bar) Constr. rmsd 2.96970e+02 -1.17859e+02 1.97968e-04 DD step 33702999 load imb.: force 26.2% Step Time Lambda 33703000 674060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04654e+03 1.20965e+04 4.13496e+01 6.51000e+01 -9.07982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46474e+04 -1.51943e+04 -1.25390e+05 3.12575e+04 -9.41330e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 -6.12678e+01 1.93206e-04 DD step 33703499 load imb.: force 22.5% Step Time Lambda 33703500 674070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09776e+03 1.22811e+04 4.47980e+01 6.05932e+01 -9.13058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51293e+04 -1.53036e+04 -1.26254e+05 3.13709e+04 -9.48836e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 3.32239e+01 1.96967e-04 DD step 33703999 load imb.: force 24.9% Step Time Lambda 33704000 674080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09981e+03 1.21645e+04 5.02475e+01 6.10796e+01 -9.14734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46772e+04 -1.52090e+04 -1.25984e+05 3.14521e+04 -9.45319e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 2.72172e+01 2.00130e-04 DD step 33704499 load imb.: force 20.5% Step Time Lambda 33704500 674090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13750e+03 1.21646e+04 3.93778e+01 6.32401e+01 -9.10957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48738e+04 -1.53378e+04 -1.25903e+05 3.12666e+04 -9.46359e+04 Temperature Pressure (bar) Constr. rmsd 2.99080e+02 7.67214e+01 1.90096e-04 DD step 33704999 load imb.: force 22.5% Step Time Lambda 33705000 674100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98992e+03 1.22606e+04 3.20114e+01 4.19167e+01 -9.11918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51102e+04 -1.52639e+04 -1.26241e+05 3.12254e+04 -9.50159e+04 Temperature Pressure (bar) Constr. rmsd 2.98686e+02 6.86594e+00 1.92753e-04 DD step 33705499 load imb.: force 19.6% Step Time Lambda 33705500 674110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11363e+03 1.20251e+04 2.91121e+01 7.07775e+01 -9.15931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48691e+04 -1.52969e+04 -1.26521e+05 3.15004e+04 -9.50201e+04 Temperature Pressure (bar) Constr. rmsd 3.01317e+02 8.43255e+01 2.02314e-04 DD step 33705999 load imb.: force 18.2% Step Time Lambda 33706000 674120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04205e+03 1.23348e+04 3.00917e+01 6.41829e+01 -9.13916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46685e+04 -1.54064e+04 -1.25995e+05 3.11802e+04 -9.48152e+04 Temperature Pressure (bar) Constr. rmsd 2.98254e+02 3.88201e+01 1.91724e-04 DD step 33706499 load imb.: force 22.6% Step Time Lambda 33706500 674130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06700e+03 1.23639e+04 2.19754e+01 5.24442e+01 -9.08984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51965e+04 -1.53305e+04 -1.25920e+05 3.14135e+04 -9.45066e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 -1.33513e+01 2.02948e-04 DD step 33706999 load imb.: force 22.5% Step Time Lambda 33707000 674140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17750e+03 1.21168e+04 2.58029e+01 8.95097e+01 -9.15052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42518e+04 -1.51743e+04 -1.25522e+05 3.10089e+04 -9.45128e+04 Temperature Pressure (bar) Constr. rmsd 2.96615e+02 -1.31445e+02 1.97107e-04 DD step 33707499 load imb.: force 26.2% Step Time Lambda 33707500 674150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11665e+03 1.23564e+04 3.70663e+01 5.45369e+01 -9.08834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53550e+04 -1.53589e+04 -1.26033e+05 3.12441e+04 -9.47887e+04 Temperature Pressure (bar) Constr. rmsd 2.98865e+02 1.00733e+02 2.02430e-04 DD step 33707999 load imb.: force 21.5% Step Time Lambda 33708000 674160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17556e+03 1.23538e+04 3.10423e+01 7.86149e+01 -9.11069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51524e+04 -1.55530e+04 -1.26173e+05 3.05784e+04 -9.55949e+04 Temperature Pressure (bar) Constr. rmsd 2.92497e+02 1.04389e+02 1.94829e-04 DD step 33708499 load imb.: force 17.9% Step Time Lambda 33708500 674170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03712e+03 1.25027e+04 2.87498e+01 7.94447e+01 -9.11539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56258e+04 -1.55157e+04 -1.26647e+05 3.12579e+04 -9.53895e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 3.33977e+01 1.84493e-04 DD step 33708999 load imb.: force 22.2% Step Time Lambda 33709000 674180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99902e+03 1.22854e+04 3.54052e+01 4.55529e+01 -9.11173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43175e+04 -1.52931e+04 -1.25362e+05 3.16380e+04 -9.37245e+04 Temperature Pressure (bar) Constr. rmsd 3.02633e+02 -2.39437e+00 1.96801e-04 DD step 33709499 load imb.: force 17.4% Step Time Lambda 33709500 674190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13476e+03 1.20722e+04 4.50298e+01 7.01028e+01 -9.10714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44098e+04 -1.51851e+04 -1.25344e+05 3.13072e+04 -9.40370e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 -1.02739e+01 1.81878e-04 DD step 33709999 load imb.: force 19.5% Step Time Lambda 33710000 674200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02543e+03 1.22207e+04 2.95684e+01 8.47278e+01 -9.10194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42670e+04 -1.52114e+04 -1.25137e+05 3.11615e+04 -9.39758e+04 Temperature Pressure (bar) Constr. rmsd 2.98075e+02 -3.84731e+01 1.96154e-04 DD step 33710499 load imb.: force 23.5% Step Time Lambda 33710500 674210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13407e+03 1.23941e+04 3.32767e+01 5.35785e+01 -9.12236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50137e+04 -1.54089e+04 -1.26031e+05 3.11518e+04 -9.48794e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 -7.57014e+01 1.79898e-04 DD step 33710999 load imb.: force 20.6% Step Time Lambda 33711000 674220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88383e+03 1.23471e+04 2.82070e+01 5.56323e+01 -9.11580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46531e+04 -1.52079e+04 -1.25704e+05 3.11224e+04 -9.45818e+04 Temperature Pressure (bar) Constr. rmsd 2.97701e+02 -7.70773e+01 2.04014e-04 DD step 33711499 load imb.: force 23.4% Step Time Lambda 33711500 674230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09480e+03 1.23656e+04 3.64746e+01 5.69183e+01 -9.15596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46673e+04 -1.53167e+04 -1.25990e+05 3.15596e+04 -9.44301e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 8.77123e+00 2.04598e-04 DD step 33711999 load imb.: force 20.5% Step Time Lambda 33712000 674240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12845e+03 1.23193e+04 2.87026e+01 6.80792e+01 -9.11224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46685e+04 -1.52749e+04 -1.25521e+05 3.12676e+04 -9.42536e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 -6.93105e+01 1.95067e-04 DD step 33712499 load imb.: force 21.5% Step Time Lambda 33712500 674250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97336e+03 1.21203e+04 2.52530e+01 5.13305e+01 -9.09715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47232e+04 -1.51646e+04 -1.25689e+05 3.17435e+04 -9.39455e+04 Temperature Pressure (bar) Constr. rmsd 3.03642e+02 -6.96060e+00 2.05768e-04 DD step 33712999 load imb.: force 21.3% Step Time Lambda 33713000 674260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89842e+03 1.24002e+04 3.35505e+01 5.35668e+01 -9.11016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51314e+04 -1.52538e+04 -1.26101e+05 3.15619e+04 -9.45391e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 -4.04481e+00 1.89104e-04 DD step 33713499 load imb.: force 23.0% Step Time Lambda 33713500 674270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02644e+03 1.24389e+04 3.92044e+01 7.91676e+01 -9.10286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48662e+04 -1.52841e+04 -1.25595e+05 3.12201e+04 -9.43751e+04 Temperature Pressure (bar) Constr. rmsd 2.98635e+02 -6.00063e+01 1.91200e-04 DD step 33713999 load imb.: force 21.7% Step Time Lambda 33714000 674280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17420e+03 1.22452e+04 3.52233e+01 4.38845e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49448e+04 -1.53708e+04 -1.25946e+05 3.14900e+04 -9.44559e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 -7.36514e+01 1.99997e-04 DD step 33714499 load imb.: force 22.8% Step Time Lambda 33714500 674290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13459e+03 1.21883e+04 3.15495e+01 7.32621e+01 -9.11774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54242e+04 -1.53103e+04 -1.26484e+05 3.11447e+04 -9.53395e+04 Temperature Pressure (bar) Constr. rmsd 2.97915e+02 6.08680e+01 1.93006e-04 DD step 33714999 load imb.: force 20.8% Step Time Lambda 33715000 674300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01705e+03 1.21040e+04 2.59139e+01 7.63675e+01 -9.11369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42504e+04 -1.50607e+04 -1.25225e+05 3.14582e+04 -9.37665e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 -1.25797e+01 2.07985e-04 DD step 33715499 load imb.: force 19.0% Step Time Lambda 33715500 674310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06875e+03 1.21345e+04 3.89518e+01 5.36619e+01 -9.08557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40910e+04 -1.52132e+04 -1.24864e+05 3.14394e+04 -9.34247e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 -2.87634e+01 2.07897e-04 DD step 33715999 load imb.: force 19.3% Step Time Lambda 33716000 674320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90661e+03 1.22836e+04 2.89512e+01 9.05141e+01 -9.10406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48843e+04 -1.52751e+04 -1.25890e+05 3.10136e+04 -9.48767e+04 Temperature Pressure (bar) Constr. rmsd 2.96660e+02 4.15806e+01 1.88347e-04 DD step 33716499 load imb.: force 20.7% Step Time Lambda 33716500 674330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96826e+03 1.22628e+04 2.13049e+01 5.49228e+01 -9.09536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47354e+04 -1.52825e+04 -1.25664e+05 3.17464e+04 -9.39178e+04 Temperature Pressure (bar) Constr. rmsd 3.03670e+02 -7.72188e+01 2.04407e-04 DD step 33716999 load imb.: force 18.7% Step Time Lambda 33717000 674340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08928e+03 1.23254e+04 3.88918e+01 7.13672e+01 -9.07596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49630e+04 -1.53460e+04 -1.25544e+05 3.09217e+04 -9.46220e+04 Temperature Pressure (bar) Constr. rmsd 2.95781e+02 -4.13494e+01 1.93497e-04 DD step 33717499 load imb.: force 27.2% Step Time Lambda 33717500 674350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97664e+03 1.19625e+04 2.20656e+01 6.05944e+01 -9.07641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52537e+04 -1.51081e+04 -1.26104e+05 3.16214e+04 -9.44827e+04 Temperature Pressure (bar) Constr. rmsd 3.02474e+02 4.29370e+01 1.95915e-04 DD step 33717999 load imb.: force 22.1% Step Time Lambda 33718000 674360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04426e+03 1.23906e+04 3.95253e+01 8.13256e+01 -9.16529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48621e+04 -1.53448e+04 -1.26304e+05 3.09510e+04 -9.53531e+04 Temperature Pressure (bar) Constr. rmsd 2.96061e+02 -7.39178e+01 1.88268e-04 DD step 33718499 load imb.: force 21.8% Step Time Lambda 33718500 674370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04018e+03 1.24495e+04 6.03134e+01 7.45145e+01 -9.12186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44200e+04 -1.52386e+04 -1.25253e+05 3.10618e+04 -9.41909e+04 Temperature Pressure (bar) Constr. rmsd 2.97121e+02 -8.70184e+01 1.90042e-04 DD step 33718999 load imb.: force 18.3% Step Time Lambda 33719000 674380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93999e+03 1.23841e+04 2.85121e+01 7.49357e+01 -9.09086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52426e+04 -1.52814e+04 -1.26005e+05 3.12830e+04 -9.47221e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 -1.83052e+00 2.04850e-04 DD step 33719499 load imb.: force 23.0% Step Time Lambda 33719500 674390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08716e+03 1.22179e+04 2.97737e+01 7.05306e+01 -9.11371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53309e+04 -1.52190e+04 -1.26282e+05 3.11820e+04 -9.50996e+04 Temperature Pressure (bar) Constr. rmsd 2.98271e+02 1.67728e+01 1.91008e-04 DD step 33719999 load imb.: force 24.7% Step Time Lambda 33720000 674400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99733e+03 1.21348e+04 1.77357e+01 8.36266e+01 -9.10481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42589e+04 -1.50841e+04 -1.25158e+05 3.15198e+04 -9.36379e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 -2.39483e+01 1.95568e-04 DD step 33720499 load imb.: force 23.1% Step Time Lambda 33720500 674410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33131e+03 1.22823e+04 2.27510e+01 7.65671e+01 -9.18307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42762e+04 -1.52496e+04 -1.25644e+05 3.19616e+04 -9.36820e+04 Temperature Pressure (bar) Constr. rmsd 3.05728e+02 -9.41714e+01 1.99638e-04 DD step 33720999 load imb.: force 20.5% Step Time Lambda 33721000 674420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15218e+03 1.21863e+04 4.46327e+01 6.24514e+01 -9.10292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50752e+04 -1.51848e+04 -1.25844e+05 3.13146e+04 -9.45291e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 1.09017e+02 1.96133e-04 DD step 33721499 load imb.: force 21.2% Step Time Lambda 33721500 674430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01602e+03 1.21694e+04 3.20985e+01 7.89609e+01 -9.12405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49405e+04 -1.51874e+04 -1.26072e+05 3.18872e+04 -9.41848e+04 Temperature Pressure (bar) Constr. rmsd 3.05016e+02 -4.82533e+01 1.94188e-04 DD step 33721999 load imb.: force 17.5% Step Time Lambda 33722000 674440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27341e+03 1.23213e+04 5.82569e+01 4.49265e+01 -9.12990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51031e+04 -1.52592e+04 -1.25963e+05 3.09958e+04 -9.49675e+04 Temperature Pressure (bar) Constr. rmsd 2.96490e+02 2.86539e+01 1.96853e-04 DD step 33722499 load imb.: force 23.2% Step Time Lambda 33722500 674450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03919e+03 1.24558e+04 4.68852e+01 7.32014e+01 -9.08663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51718e+04 -1.53609e+04 -1.25784e+05 3.12740e+04 -9.45098e+04 Temperature Pressure (bar) Constr. rmsd 2.99151e+02 1.17351e+01 1.91297e-04 DD step 33722999 load imb.: force 22.2% Step Time Lambda 33723000 674460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10169e+03 1.22675e+04 5.05179e+01 6.32016e+01 -9.09739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44324e+04 -1.52727e+04 -1.25196e+05 3.13266e+04 -9.38694e+04 Temperature Pressure (bar) Constr. rmsd 2.99654e+02 3.35969e+01 1.92065e-04 DD step 33723499 load imb.: force 22.3% Step Time Lambda 33723500 674470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06231e+03 1.23157e+04 3.42689e+01 4.80993e+01 -9.10912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44937e+04 -1.51739e+04 -1.25298e+05 3.14412e+04 -9.38572e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 -2.86775e+01 1.97938e-04 DD step 33723999 load imb.: force 21.7% Step Time Lambda 33724000 674480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07608e+03 1.23268e+04 2.54489e+01 8.13826e+01 -9.07081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52984e+04 -1.51732e+04 -1.25670e+05 3.11282e+04 -9.45419e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 -3.26403e+00 1.88173e-04 DD step 33724499 load imb.: force 22.2% Step Time Lambda 33724500 674490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13579e+03 1.21946e+04 4.00130e+01 5.32309e+01 -9.14642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50968e+04 -1.53455e+04 -1.26483e+05 3.09051e+04 -9.55778e+04 Temperature Pressure (bar) Constr. rmsd 2.95622e+02 -1.11956e+02 1.84398e-04 DD step 33724999 load imb.: force 19.5% Step Time Lambda 33725000 674500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05941e+03 1.23974e+04 3.77064e+01 6.57725e+01 -9.10728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49466e+04 -1.53222e+04 -1.25781e+05 3.15151e+04 -9.42661e+04 Temperature Pressure (bar) Constr. rmsd 3.01458e+02 -1.03255e+02 2.01054e-04 DD step 33725499 load imb.: force 20.4% Step Time Lambda 33725500 674510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18603e+03 1.25755e+04 2.36225e+01 7.93645e+01 -9.09198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58262e+04 -1.54722e+04 -1.26354e+05 3.16407e+04 -9.47130e+04 Temperature Pressure (bar) Constr. rmsd 3.02659e+02 3.39929e+01 2.11397e-04 DD step 33725999 load imb.: force 21.0% Step Time Lambda 33726000 674520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25001e+03 1.23633e+04 4.36527e+01 6.54482e+01 -9.13248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54962e+04 -1.53326e+04 -1.26431e+05 3.19782e+04 -9.44529e+04 Temperature Pressure (bar) Constr. rmsd 3.05887e+02 1.15409e+01 2.02495e-04 DD step 33726499 load imb.: force 23.7% Step Time Lambda 33726500 674530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25600e+03 1.22421e+04 3.46662e+01 8.50326e+01 -9.10639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48169e+04 -1.53758e+04 -1.25639e+05 3.11628e+04 -9.44760e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 1.05151e+02 1.80410e-04 DD step 33726999 load imb.: force 24.3% Step Time Lambda 33727000 674540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10130e+03 1.24836e+04 3.06802e+01 7.15451e+01 -9.06338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53432e+04 -1.54460e+04 -1.25736e+05 3.15571e+04 -9.41788e+04 Temperature Pressure (bar) Constr. rmsd 3.01859e+02 4.52784e+01 1.88004e-04 DD step 33727499 load imb.: force 23.6% Step Time Lambda 33727500 674550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02081e+03 1.23492e+04 2.98179e+01 6.04691e+01 -9.10548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53010e+04 -1.52568e+04 -1.26152e+05 3.11050e+04 -9.50474e+04 Temperature Pressure (bar) Constr. rmsd 2.97534e+02 8.72681e+00 1.91605e-04 DD step 33727999 load imb.: force 24.5% Step Time Lambda 33728000 674560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97973e+03 1.22700e+04 2.27112e+01 4.97147e+01 -9.13639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51001e+04 -1.51675e+04 -1.26309e+05 3.07684e+04 -9.55410e+04 Temperature Pressure (bar) Constr. rmsd 2.94315e+02 -4.17524e+01 1.87056e-04 DD step 33728499 load imb.: force 22.2% Step Time Lambda 33728500 674570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97886e+03 1.22627e+04 5.89233e+01 6.23810e+01 -9.14295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47707e+04 -1.50813e+04 -1.25919e+05 3.17485e+04 -9.41701e+04 Temperature Pressure (bar) Constr. rmsd 3.03690e+02 4.17151e+01 1.96121e-04 DD step 33728999 load imb.: force 21.5% Step Time Lambda 33729000 674580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89100e+03 1.21998e+04 3.44250e+01 5.84127e+01 -9.06774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45873e+04 -1.51851e+04 -1.25266e+05 3.15998e+04 -9.36663e+04 Temperature Pressure (bar) Constr. rmsd 3.02268e+02 2.52993e+01 1.97834e-04 DD step 33729499 load imb.: force 20.5% Step Time Lambda 33729500 674590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20778e+03 1.23277e+04 3.50134e+01 6.07280e+01 -9.08368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46152e+04 -1.54097e+04 -1.25230e+05 3.15591e+04 -9.36713e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 -5.43986e+01 2.08162e-04 DD step 33729999 load imb.: force 20.3% Step Time Lambda 33730000 674600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19531e+03 1.21600e+04 3.93470e+01 6.47037e+01 -9.10296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50724e+04 -1.52124e+04 -1.25855e+05 3.15229e+04 -9.43322e+04 Temperature Pressure (bar) Constr. rmsd 3.01532e+02 1.01135e+02 1.91420e-04 DD step 33730499 load imb.: force 16.4% Step Time Lambda 33730500 674610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02399e+03 1.22760e+04 2.16749e+01 5.85690e+01 -9.09518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49487e+04 -1.51831e+04 -1.25703e+05 3.16616e+04 -9.40418e+04 Temperature Pressure (bar) Constr. rmsd 3.02858e+02 -1.05854e+02 1.88024e-04 DD step 33730999 load imb.: force 21.9% Step Time Lambda 33731000 674620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97902e+03 1.21265e+04 4.02546e+01 5.71080e+01 -9.11210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43851e+04 -1.51024e+04 -1.25406e+05 3.10098e+04 -9.43959e+04 Temperature Pressure (bar) Constr. rmsd 2.96624e+02 -3.83776e+01 1.90592e-04 DD step 33731499 load imb.: force 22.5% Step Time Lambda 33731500 674630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22337e+03 1.22878e+04 3.81498e+01 6.58367e+01 -9.13646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52489e+04 -1.52470e+04 -1.26245e+05 3.16095e+04 -9.46358e+04 Temperature Pressure (bar) Constr. rmsd 3.02361e+02 2.37454e+01 1.98477e-04 DD step 33731999 load imb.: force 23.5% Step Time Lambda 33732000 674640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92647e+03 1.21269e+04 3.26257e+01 4.76100e+01 -9.10187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43732e+04 -1.51440e+04 -1.25402e+05 3.11733e+04 -9.42289e+04 Temperature Pressure (bar) Constr. rmsd 2.98188e+02 -3.18453e+00 2.00205e-04 DD step 33732499 load imb.: force 25.6% Step Time Lambda 33732500 674650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14060e+03 1.23014e+04 3.36468e+01 5.55851e+01 -9.08139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52592e+04 -1.53831e+04 -1.25925e+05 3.10865e+04 -9.48384e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 -3.31089e+01 1.88613e-04 DD step 33732999 load imb.: force 24.7% Step Time Lambda 33733000 674660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09444e+03 1.23111e+04 5.18300e+01 5.63318e+01 -9.09632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52281e+04 -1.53972e+04 -1.26075e+05 3.14725e+04 -9.46023e+04 Temperature Pressure (bar) Constr. rmsd 3.01050e+02 -1.80947e+01 1.97766e-04 DD step 33733499 load imb.: force 27.7% Step Time Lambda 33733500 674670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13594e+03 1.20681e+04 4.34275e+01 7.63875e+01 -9.05248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44318e+04 -1.51935e+04 -1.24826e+05 3.16963e+04 -9.31300e+04 Temperature Pressure (bar) Constr. rmsd 3.03190e+02 5.38943e+01 1.94980e-04 DD step 33733999 load imb.: force 17.9% Step Time Lambda 33734000 674680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20008e+03 1.23818e+04 4.89882e+01 5.80589e+01 -9.08693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54245e+04 -1.54018e+04 -1.26007e+05 3.18788e+04 -9.41279e+04 Temperature Pressure (bar) Constr. rmsd 3.04936e+02 5.35236e+01 2.02450e-04 DD step 33734499 load imb.: force 21.4% Step Time Lambda 33734500 674690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07566e+03 1.22912e+04 4.52976e+01 5.04619e+01 -9.06361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54745e+04 -1.52875e+04 -1.25935e+05 3.12111e+04 -9.47244e+04 Temperature Pressure (bar) Constr. rmsd 2.98549e+02 -9.05186e+00 1.92402e-04 DD step 33734999 load imb.: force 21.1% Step Time Lambda 33735000 674700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38974e+03 1.23590e+04 4.29768e+01 5.12143e+01 -9.18340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47120e+04 -1.53479e+04 -1.26051e+05 3.20752e+04 -9.39757e+04 Temperature Pressure (bar) Constr. rmsd 3.06815e+02 3.54200e+01 1.96234e-04 DD step 33735499 load imb.: force 19.8% Step Time Lambda 33735500 674710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10957e+03 1.20953e+04 5.82698e+01 4.86478e+01 -9.05660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45186e+04 -1.53393e+04 -1.25112e+05 3.12699e+04 -9.38423e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 -4.11388e+01 1.92057e-04 DD step 33735999 load imb.: force 20.9% Step Time Lambda 33736000 674720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05004e+03 1.24591e+04 4.28047e+01 6.08946e+01 -9.08063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49987e+04 -1.53438e+04 -1.25536e+05 3.16538e+04 -9.38822e+04 Temperature Pressure (bar) Constr. rmsd 3.02784e+02 -1.32616e+02 1.93612e-04 DD step 33736499 load imb.: force 23.2% Step Time Lambda 33736500 674730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10077e+03 1.23647e+04 3.97085e+01 6.40520e+01 -9.09102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55155e+04 -1.54346e+04 -1.26291e+05 3.15424e+04 -9.47486e+04 Temperature Pressure (bar) Constr. rmsd 3.01718e+02 4.01643e+00 1.99667e-04 DD step 33736999 load imb.: force 21.2% Step Time Lambda 33737000 674740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11642e+03 1.22662e+04 4.73874e+01 8.00409e+01 -9.06331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46361e+04 -1.51107e+04 -1.24870e+05 3.18233e+04 -9.30466e+04 Temperature Pressure (bar) Constr. rmsd 3.04405e+02 4.11459e+00 1.96036e-04 DD step 33737499 load imb.: force 23.4% Step Time Lambda 33737500 674750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86897e+03 1.23574e+04 3.82993e+01 5.77561e+01 -9.10729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51282e+04 -1.52757e+04 -1.26154e+05 3.13395e+04 -9.48149e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 -4.68787e+01 2.01381e-04 DD step 33737999 load imb.: force 20.3% Step Time Lambda 33738000 674760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95292e+03 1.22777e+04 3.99072e+01 5.86462e+01 -9.11076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50930e+04 -1.52585e+04 -1.26130e+05 3.11414e+04 -9.49883e+04 Temperature Pressure (bar) Constr. rmsd 2.97883e+02 -9.18488e+01 1.89629e-04 DD step 33738499 load imb.: force 27.2% Step Time Lambda 33738500 674770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20802e+03 1.20780e+04 4.52496e+01 6.17794e+01 -9.07810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50385e+04 -1.51926e+04 -1.25619e+05 3.12608e+04 -9.43583e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 4.78669e+01 1.81210e-04 DD step 33738999 load imb.: force 22.7% Step Time Lambda 33739000 674780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31453e+03 1.21114e+04 4.06428e+01 7.64781e+01 -9.02794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46320e+04 -1.53007e+04 -1.24669e+05 3.12718e+04 -9.33972e+04 Temperature Pressure (bar) Constr. rmsd 2.99130e+02 4.78871e+01 1.97357e-04 DD step 33739499 load imb.: force 24.9% Step Time Lambda 33739500 674790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11324e+03 1.22736e+04 3.73226e+01 5.12595e+01 -9.04646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53486e+04 -1.53914e+04 -1.25729e+05 3.14198e+04 -9.43093e+04 Temperature Pressure (bar) Constr. rmsd 3.00546e+02 -1.70176e+01 2.06970e-04 DD step 33739999 load imb.: force 21.6% Step Time Lambda 33740000 674800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05886e+03 1.22017e+04 5.11149e+01 4.68132e+01 -9.08460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39074e+04 -1.52108e+04 -1.24606e+05 3.14232e+04 -9.31825e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 -4.03784e+01 1.93241e-04 DD step 33740499 load imb.: force 26.4% Step Time Lambda 33740500 674810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20859e+03 1.22558e+04 5.61045e+01 7.13558e+01 -9.15187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51185e+04 -1.54123e+04 -1.26458e+05 3.19371e+04 -9.45206e+04 Temperature Pressure (bar) Constr. rmsd 3.05494e+02 8.57297e+01 2.06609e-04 DD step 33740999 load imb.: force 25.6% Step Time Lambda 33741000 674820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96444e+03 1.21613e+04 6.13573e+01 6.66761e+01 -9.10217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50195e+04 -1.52711e+04 -1.26058e+05 3.13523e+04 -9.47062e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 2.30185e+01 1.89337e-04 DD step 33741499 load imb.: force 20.2% Step Time Lambda 33741500 674830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18768e+03 1.21589e+04 5.22070e+01 6.02282e+01 -9.09009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48005e+04 -1.51734e+04 -1.25416e+05 3.09414e+04 -9.44743e+04 Temperature Pressure (bar) Constr. rmsd 2.95970e+02 2.15539e+01 2.07872e-04 DD step 33741999 load imb.: force 19.7% Step Time Lambda 33742000 674840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10222e+03 1.21284e+04 4.30208e+01 7.14797e+01 -9.06220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48980e+04 -1.52796e+04 -1.25454e+05 3.13430e+04 -9.41114e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 -3.10953e+01 1.96606e-04 DD step 33742499 load imb.: force 22.9% Step Time Lambda 33742500 674850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15371e+03 1.20661e+04 2.92364e+01 3.74022e+01 -9.13610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42571e+04 -1.52355e+04 -1.25567e+05 3.13030e+04 -9.42643e+04 Temperature Pressure (bar) Constr. rmsd 2.99428e+02 -4.72339e+01 1.91491e-04 DD step 33742999 load imb.: force 19.5% Step Time Lambda 33743000 674860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13587e+03 1.23006e+04 3.19550e+01 6.71927e+01 -9.11335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50185e+04 -1.52606e+04 -1.25877e+05 3.11713e+04 -9.47057e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 -2.65224e+01 1.95019e-04 DD step 33743499 load imb.: force 19.0% Step Time Lambda 33743500 674870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04740e+03 1.21576e+04 3.08112e+01 8.73160e+01 -9.14482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45689e+04 -1.51898e+04 -1.25884e+05 3.11380e+04 -9.47457e+04 Temperature Pressure (bar) Constr. rmsd 2.97850e+02 1.98781e+01 1.90004e-04 DD step 33743999 load imb.: force 19.7% Step Time Lambda 33744000 674880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17549e+03 1.23161e+04 5.30707e+01 4.56365e+01 -9.09026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52975e+04 -1.52580e+04 -1.25868e+05 3.13251e+04 -9.45427e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 5.25785e+01 1.93622e-04 DD step 33744499 load imb.: force 22.0% Step Time Lambda 33744500 674890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08980e+03 1.22844e+04 3.76087e+01 5.38323e+01 -9.11435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47414e+04 -1.52112e+04 -1.25630e+05 3.21090e+04 -9.35215e+04 Temperature Pressure (bar) Constr. rmsd 3.07138e+02 2.12861e+01 1.94394e-04 DD step 33744999 load imb.: force 23.7% Step Time Lambda 33745000 674900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11857e+03 1.22849e+04 4.01107e+01 8.39185e+01 -9.13058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46359e+04 -1.54570e+04 -1.25871e+05 3.15442e+04 -9.43270e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 3.37452e+01 1.93691e-04 DD step 33745499 load imb.: force 23.9% Step Time Lambda 33745500 674910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01588e+03 1.22035e+04 2.41607e+01 7.45787e+01 -9.14763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44703e+04 -1.53256e+04 -1.25954e+05 3.20417e+04 -9.39124e+04 Temperature Pressure (bar) Constr. rmsd 3.06494e+02 -9.40233e+01 2.02924e-04 DD step 33745999 load imb.: force 19.1% Step Time Lambda 33746000 674920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12375e+03 1.22283e+04 3.45909e+01 4.92520e+01 -9.13636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40457e+04 -1.52566e+04 -1.25230e+05 3.06774e+04 -9.45526e+04 Temperature Pressure (bar) Constr. rmsd 2.93444e+02 -1.08570e+02 2.00109e-04 DD step 33746499 load imb.: force 20.2% Step Time Lambda 33746500 674930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13132e+03 1.23263e+04 4.10362e+01 3.92375e+01 -9.12989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44785e+04 -1.51887e+04 -1.25428e+05 3.10448e+04 -9.43835e+04 Temperature Pressure (bar) Constr. rmsd 2.96958e+02 2.87656e+01 1.88461e-04 DD step 33746999 load imb.: force 20.5% Step Time Lambda 33747000 674940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08552e+03 1.20900e+04 3.83171e+01 6.75481e+01 -9.10410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42369e+04 -1.50609e+04 -1.25057e+05 3.12200e+04 -9.38375e+04 Temperature Pressure (bar) Constr. rmsd 2.98634e+02 -2.93955e+01 1.92956e-04 DD step 33747499 load imb.: force 20.0% Step Time Lambda 33747500 674950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19993e+03 1.22154e+04 3.24059e+01 4.81330e+01 -9.13746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48151e+04 -1.53737e+04 -1.26068e+05 3.11140e+04 -9.49535e+04 Temperature Pressure (bar) Constr. rmsd 2.97621e+02 -3.33566e+00 1.90765e-04 DD step 33747999 load imb.: force 24.5% Step Time Lambda 33748000 674960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09514e+03 1.22185e+04 5.50560e+01 7.76609e+01 -9.11792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48489e+04 -1.52203e+04 -1.25802e+05 3.11020e+04 -9.47001e+04 Temperature Pressure (bar) Constr. rmsd 2.97505e+02 1.83826e+01 1.91620e-04 DD step 33748499 load imb.: force 18.6% Step Time Lambda 33748500 674970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02237e+03 1.25172e+04 4.33137e+01 7.81877e+01 -9.15219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49880e+04 -1.53448e+04 -1.26194e+05 3.09524e+04 -9.52413e+04 Temperature Pressure (bar) Constr. rmsd 2.96074e+02 -6.76768e+01 1.93342e-04 DD step 33748999 load imb.: force 20.5% Step Time Lambda 33749000 674980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04052e+03 1.22875e+04 2.88339e+01 7.57004e+01 -9.13807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57040e+04 -1.53471e+04 -1.26999e+05 3.16966e+04 -9.53027e+04 Temperature Pressure (bar) Constr. rmsd 3.03193e+02 1.55617e+02 1.93586e-04 DD step 33749499 load imb.: force 21.1% Step Time Lambda 33749500 674990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98118e+03 1.23046e+04 4.33013e+01 7.48600e+01 -9.15598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45627e+04 -1.52054e+04 -1.25924e+05 3.13913e+04 -9.45327e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 -9.96835e+01 1.91402e-04 DD step 33749999 load imb.: force 18.0% Step Time Lambda 33750000 675000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89551e+03 1.24558e+04 3.97049e+01 4.55611e+01 -9.12890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53006e+04 -1.53573e+04 -1.26510e+05 3.16599e+04 -9.48505e+04 Temperature Pressure (bar) Constr. rmsd 3.02842e+02 -1.87375e+01 1.98161e-04 DD step 33750499 load imb.: force 20.4% Step Time Lambda 33750500 675010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26964e+03 1.23906e+04 4.71533e+01 8.71850e+01 -9.12288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45704e+04 -1.52769e+04 -1.25281e+05 3.07554e+04 -9.45261e+04 Temperature Pressure (bar) Constr. rmsd 2.94190e+02 -7.18719e+01 1.86806e-04 DD step 33750999 load imb.: force 21.3% Step Time Lambda 33751000 675020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20151e+03 1.23454e+04 4.96976e+01 7.57088e+01 -9.14847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47105e+04 -1.51933e+04 -1.25716e+05 3.12487e+04 -9.44675e+04 Temperature Pressure (bar) Constr. rmsd 2.98909e+02 7.74847e+01 1.87503e-04 DD step 33751499 load imb.: force 23.9% Step Time Lambda 33751500 675030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12284e+03 1.21581e+04 3.38992e+01 4.36518e+01 -9.10349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52117e+04 -1.52175e+04 -1.26106e+05 3.14683e+04 -9.46372e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 4.94823e+01 1.85792e-04 DD step 33751999 load imb.: force 20.6% Step Time Lambda 33752000 675040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35256e+03 1.22650e+04 4.06790e+01 6.58329e+01 -9.13477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57785e+04 -1.53394e+04 -1.26742e+05 3.15648e+04 -9.51768e+04 Temperature Pressure (bar) Constr. rmsd 3.01933e+02 6.49559e+01 1.88386e-04 DD step 33752499 load imb.: force 22.1% Step Time Lambda 33752500 675050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03695e+03 1.22581e+04 5.58146e+01 7.19998e+01 -9.09054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49297e+04 -1.52247e+04 -1.25637e+05 3.15768e+04 -9.40601e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 -5.95095e+00 1.93097e-04 DD step 33752999 load imb.: force 24.1% Step Time Lambda 33753000 675060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12665e+03 1.22681e+04 2.99337e+01 6.73895e+01 -9.12391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38767e+04 -1.52090e+04 -1.24833e+05 3.14550e+04 -9.33778e+04 Temperature Pressure (bar) Constr. rmsd 3.00882e+02 1.85527e+00 1.90711e-04 DD step 33753499 load imb.: force 27.8% Step Time Lambda 33753500 675070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92428e+03 1.20984e+04 4.36962e+01 5.59348e+01 -9.08068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42279e+04 -1.51149e+04 -1.25027e+05 3.12156e+04 -9.38117e+04 Temperature Pressure (bar) Constr. rmsd 2.98593e+02 2.01159e+01 2.00200e-04 DD step 33753999 load imb.: force 20.1% Step Time Lambda 33754000 675080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07349e+03 1.20479e+04 3.32349e+01 6.72256e+01 -9.12625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42493e+04 -1.51913e+04 -1.25481e+05 3.10957e+04 -9.43855e+04 Temperature Pressure (bar) Constr. rmsd 2.97446e+02 6.51824e+01 1.81367e-04 DD step 33754499 load imb.: force 23.5% Step Time Lambda 33754500 675090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15959e+03 1.23258e+04 3.86764e+01 6.38439e+01 -9.07058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50467e+04 -1.52747e+04 -1.25439e+05 3.15499e+04 -9.38894e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 8.64137e+01 1.95025e-04 DD step 33754999 load imb.: force 24.0% Step Time Lambda 33755000 675100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10404e+03 1.22084e+04 3.34019e+01 6.89360e+01 -9.10449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46658e+04 -1.52141e+04 -1.25510e+05 3.08790e+04 -9.46310e+04 Temperature Pressure (bar) Constr. rmsd 2.95373e+02 4.36955e+01 1.92620e-04 DD step 33755499 load imb.: force 22.0% Step Time Lambda 33755500 675110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94948e+03 1.23358e+04 4.12692e+01 7.20154e+01 -9.10994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45199e+04 -1.52241e+04 -1.25445e+05 3.12366e+04 -9.42082e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 2.53090e+01 2.00025e-04 DD step 33755999 load imb.: force 18.5% Step Time Lambda 33756000 675120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98021e+03 1.22609e+04 3.38907e+01 5.85956e+01 -9.09149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47899e+04 -1.52301e+04 -1.25601e+05 3.16198e+04 -9.39815e+04 Temperature Pressure (bar) Constr. rmsd 3.02459e+02 8.83748e+01 1.93583e-04 DD step 33756499 load imb.: force 24.3% Step Time Lambda 33756500 675130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96974e+03 1.23849e+04 5.27080e+01 5.52190e+01 -9.13993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52219e+04 -1.52730e+04 -1.26432e+05 3.15694e+04 -9.48622e+04 Temperature Pressure (bar) Constr. rmsd 3.01977e+02 1.06114e+02 1.99328e-04 DD step 33756999 load imb.: force 21.2% Step Time Lambda 33757000 675140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14970e+03 1.23587e+04 4.31244e+01 8.32661e+01 -9.05519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46753e+04 -1.53190e+04 -1.24911e+05 3.10935e+04 -9.38180e+04 Temperature Pressure (bar) Constr. rmsd 2.97424e+02 -7.33715e+01 1.83590e-04 DD step 33757499 load imb.: force 20.5% Step Time Lambda 33757500 675150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12743e+03 1.25797e+04 3.41499e+01 5.82337e+01 -9.09713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56483e+04 -1.54160e+04 -1.26236e+05 3.17554e+04 -9.44807e+04 Temperature Pressure (bar) Constr. rmsd 3.03756e+02 1.56583e+02 2.05303e-04 DD step 33757999 load imb.: force 20.3% Step Time Lambda 33758000 675160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08862e+03 1.21258e+04 2.91964e+01 6.42560e+01 -9.14802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50242e+04 -1.52776e+04 -1.26474e+05 3.16429e+04 -9.48312e+04 Temperature Pressure (bar) Constr. rmsd 3.02680e+02 2.26175e+01 1.92098e-04 DD step 33758499 load imb.: force 20.1% Step Time Lambda 33758500 675170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08857e+03 1.22306e+04 5.03041e+01 7.98968e+01 -9.09314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47625e+04 -1.52325e+04 -1.25477e+05 3.17415e+04 -9.37355e+04 Temperature Pressure (bar) Constr. rmsd 3.03623e+02 -3.04175e+01 1.99091e-04 DD step 33758999 load imb.: force 26.4% Step Time Lambda 33759000 675180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13031e+03 1.22461e+04 6.06649e+01 7.27547e+01 -9.05733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49821e+04 -1.52543e+04 -1.25300e+05 3.17218e+04 -9.35781e+04 Temperature Pressure (bar) Constr. rmsd 3.03435e+02 1.11930e+02 2.02805e-04 DD step 33759499 load imb.: force 22.7% Step Time Lambda 33759500 675190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94689e+03 1.23217e+04 4.35560e+01 5.29887e+01 -9.08692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47485e+04 -1.52862e+04 -1.25539e+05 3.10404e+04 -9.44984e+04 Temperature Pressure (bar) Constr. rmsd 2.96916e+02 7.96098e+01 2.00728e-04 DD step 33759999 load imb.: force 18.6% Step Time Lambda 33760000 675200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04537e+03 1.23193e+04 2.82231e+01 8.13035e+01 -9.10018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54238e+04 -1.53186e+04 -1.26270e+05 3.12000e+04 -9.50701e+04 Temperature Pressure (bar) Constr. rmsd 2.98444e+02 -2.89103e+01 1.83945e-04 DD step 33760499 load imb.: force 19.5% Step Time Lambda 33760500 675210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22217e+03 1.21903e+04 3.27682e+01 7.43491e+01 -9.11044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48062e+04 -1.53447e+04 -1.25736e+05 3.15697e+04 -9.41660e+04 Temperature Pressure (bar) Constr. rmsd 3.01980e+02 -3.41627e+01 2.10404e-04 DD step 33760999 load imb.: force 22.8% Step Time Lambda 33761000 675220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02773e+03 1.24404e+04 4.09366e+01 5.35047e+01 -9.11938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52508e+04 -1.53341e+04 -1.26216e+05 3.14509e+04 -9.47653e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 -5.28692e+01 1.94298e-04 DD step 33761499 load imb.: force 20.4% Step Time Lambda 33761500 675230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86808e+03 1.22096e+04 3.51567e+01 7.55573e+01 -9.10465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45566e+04 -1.52422e+04 -1.25657e+05 3.16353e+04 -9.40215e+04 Temperature Pressure (bar) Constr. rmsd 3.02607e+02 1.33792e+01 1.93038e-04 DD step 33761999 load imb.: force 22.1% Step Time Lambda 33762000 675240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15026e+03 1.25588e+04 3.76070e+01 4.91948e+01 -9.15102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49718e+04 -1.52802e+04 -1.25966e+05 3.14645e+04 -9.45019e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 4.14825e+01 1.97965e-04 DD step 33762499 load imb.: force 20.5% Step Time Lambda 33762500 675250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00832e+03 1.21395e+04 2.73565e+01 6.18537e+01 -9.12732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43712e+04 -1.53147e+04 -1.25722e+05 3.08511e+04 -9.48709e+04 Temperature Pressure (bar) Constr. rmsd 2.95106e+02 -4.83473e+00 1.89433e-04 DD step 33762999 load imb.: force 19.3% Step Time Lambda 33763000 675260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13808e+03 1.22913e+04 3.13662e+01 6.57197e+01 -9.15319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45128e+04 -1.53437e+04 -1.25862e+05 3.12961e+04 -9.45658e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 -3.29816e+01 2.00843e-04 DD step 33763499 load imb.: force 20.4% Step Time Lambda 33763500 675270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02740e+03 1.24355e+04 5.54981e+01 9.01095e+01 -9.15674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48754e+04 -1.52969e+04 -1.26131e+05 3.10823e+04 -9.50488e+04 Temperature Pressure (bar) Constr. rmsd 2.97318e+02 2.31774e+01 1.90722e-04 DD step 33763999 load imb.: force 25.2% Step Time Lambda 33764000 675280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93868e+03 1.22692e+04 3.34998e+01 5.59270e+01 -9.07897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46984e+04 -1.51998e+04 -1.25391e+05 3.13379e+04 -9.40527e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 5.28952e+01 1.89699e-04 DD step 33764499 load imb.: force 20.9% Step Time Lambda 33764500 675290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14210e+03 1.25524e+04 3.95783e+01 6.53262e+01 -9.10398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55805e+04 -1.53690e+04 -1.26190e+05 3.14438e+04 -9.47462e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 9.34658e+01 1.97978e-04 DD step 33764999 load imb.: force 30.6% Step Time Lambda 33765000 675300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10569e+03 1.21187e+04 4.21751e+01 7.26231e+01 -9.09395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46332e+04 -1.51456e+04 -1.25379e+05 3.14369e+04 -9.39423e+04 Temperature Pressure (bar) Constr. rmsd 3.00709e+02 7.80410e+01 1.89607e-04 DD step 33765499 load imb.: force 18.9% Step Time Lambda 33765500 675310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01338e+03 1.21877e+04 3.53271e+01 4.82855e+01 -9.10275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52931e+04 -1.53969e+04 -1.26433e+05 3.13432e+04 -9.50896e+04 Temperature Pressure (bar) Constr. rmsd 2.99813e+02 -6.82654e+01 2.00297e-04 DD step 33765999 load imb.: force 25.7% Step Time Lambda 33766000 675320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89641e+03 1.23627e+04 3.51995e+01 5.53940e+01 -9.06575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46490e+04 -1.52537e+04 -1.25211e+05 3.16460e+04 -9.35645e+04 Temperature Pressure (bar) Constr. rmsd 3.02709e+02 -7.33721e+01 1.93251e-04 DD step 33766499 load imb.: force 22.0% Step Time Lambda 33766500 675330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08447e+03 1.22031e+04 2.91427e+01 6.00589e+01 -9.16355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42992e+04 -1.51948e+04 -1.25753e+05 3.16470e+04 -9.41057e+04 Temperature Pressure (bar) Constr. rmsd 3.02719e+02 -9.97974e+00 1.98222e-04 DD step 33766999 load imb.: force 23.8% Step Time Lambda 33767000 675340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15420e+03 1.21747e+04 4.24638e+01 4.14366e+01 -9.08543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46153e+04 -1.51941e+04 -1.25251e+05 3.11871e+04 -9.40639e+04 Temperature Pressure (bar) Constr. rmsd 2.98319e+02 1.17397e+02 1.88317e-04 DD step 33767499 load imb.: force 20.2% Step Time Lambda 33767500 675350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03369e+03 1.22076e+04 4.01759e+01 7.19993e+01 -9.01882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47078e+04 -1.52587e+04 -1.24801e+05 3.10462e+04 -9.37551e+04 Temperature Pressure (bar) Constr. rmsd 2.96972e+02 -1.28663e+01 1.89871e-04 DD step 33767999 load imb.: force 19.4% Step Time Lambda 33768000 675360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21505e+03 1.23298e+04 3.78308e+01 9.27714e+01 -9.12965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54309e+04 -1.53745e+04 -1.26426e+05 3.13414e+04 -9.50850e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 -5.09528e+01 1.85032e-04 DD step 33768499 load imb.: force 19.4% Step Time Lambda 33768500 675370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02504e+03 1.25275e+04 2.52411e+01 5.14718e+01 -9.03303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54357e+04 -1.53633e+04 -1.25500e+05 3.09924e+04 -9.45077e+04 Temperature Pressure (bar) Constr. rmsd 2.96457e+02 -2.77124e+01 1.95307e-04 DD step 33768999 load imb.: force 17.8% Step Time Lambda 33769000 675380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07607e+03 1.25393e+04 2.94481e+01 5.71741e+01 -9.04140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50498e+04 -1.53273e+04 -1.25089e+05 3.14595e+04 -9.36296e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 1.19911e+01 1.92943e-04 DD step 33769499 load imb.: force 22.0% Step Time Lambda 33769500 675390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22485e+03 1.21859e+04 2.27607e+01 5.47033e+01 -9.09914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46343e+04 -1.53544e+04 -1.25492e+05 3.13233e+04 -9.41686e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 -8.40365e+01 1.97623e-04 DD step 33769999 load imb.: force 22.6% Step Time Lambda 33770000 675400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94244e+03 1.23059e+04 2.68665e+01 6.34721e+01 -9.08870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52312e+04 -1.52799e+04 -1.26059e+05 3.13653e+04 -9.46941e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 2.51137e+01 1.95990e-04 DD step 33770499 load imb.: force 20.0% Step Time Lambda 33770500 675410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03458e+03 1.22334e+04 2.85971e+01 4.63879e+01 -9.11549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53000e+04 -1.53387e+04 -1.26451e+05 3.18857e+04 -9.45649e+04 Temperature Pressure (bar) Constr. rmsd 3.05002e+02 -2.21746e+01 2.20219e-04 DD step 33770999 load imb.: force 20.0% Step Time Lambda 33771000 675420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02047e+03 1.23273e+04 2.78654e+01 5.51729e+01 -9.04880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46346e+04 -1.51892e+04 -1.24881e+05 3.14621e+04 -9.34188e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 -7.73116e+01 2.00947e-04 DD step 33771499 load imb.: force 18.6% Step Time Lambda 33771500 675430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99690e+03 1.22429e+04 5.15150e+01 5.79142e+01 -9.09320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52042e+04 -1.52328e+04 -1.26020e+05 3.15847e+04 -9.44352e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 -3.57205e+01 1.97717e-04 DD step 33771999 load imb.: force 18.6% Step Time Lambda 33772000 675440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07354e+03 1.22922e+04 2.80727e+01 9.82564e+01 -9.08174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49618e+04 -1.51630e+04 -1.25450e+05 3.13636e+04 -9.40865e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -3.57686e+01 2.02364e-04 DD step 33772499 load imb.: force 21.2% Step Time Lambda 33772500 675450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99876e+03 1.24204e+04 2.68568e+01 7.25395e+01 -9.12041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53795e+04 -1.53997e+04 -1.26465e+05 3.14785e+04 -9.49862e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 1.94428e+00 1.95787e-04 DD step 33772999 load imb.: force 24.2% Step Time Lambda 33773000 675460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04961e+03 1.21847e+04 3.95290e+01 4.87203e+01 -9.09694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51572e+04 -1.52461e+04 -1.26050e+05 3.15749e+04 -9.44751e+04 Temperature Pressure (bar) Constr. rmsd 3.02030e+02 2.02440e+01 2.02524e-04 DD step 33773499 load imb.: force 18.3% Step Time Lambda 33773500 675470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07928e+03 1.23429e+04 5.21406e+01 4.62999e+01 -9.09523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52412e+04 -1.53333e+04 -1.26006e+05 3.14786e+04 -9.45275e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 -6.53833e+01 2.04029e-04 DD step 33773999 load imb.: force 24.2% Step Time Lambda 33774000 675480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86223e+03 1.23204e+04 3.29574e+01 6.02327e+01 -9.06116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52644e+04 -1.52494e+04 -1.25850e+05 3.13853e+04 -9.44643e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 9.03513e+01 1.90458e-04 DD step 33774499 load imb.: force 22.2% Step Time Lambda 33774500 675490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09653e+03 1.22792e+04 6.40052e+01 8.54885e+01 -9.11020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47970e+04 -1.53287e+04 -1.25702e+05 3.16879e+04 -9.40145e+04 Temperature Pressure (bar) Constr. rmsd 3.03111e+02 7.91705e+01 1.93059e-04 DD step 33774999 load imb.: force 18.1% Step Time Lambda 33775000 675500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02001e+03 1.23029e+04 5.01980e+01 6.91265e+01 -9.09000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46608e+04 -1.53005e+04 -1.25419e+05 3.16961e+04 -9.37228e+04 Temperature Pressure (bar) Constr. rmsd 3.03189e+02 -3.10149e+01 1.93866e-04 DD step 33775499 load imb.: force 20.8% Step Time Lambda 33775500 675510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11871e+03 1.22581e+04 3.82359e+01 6.20797e+01 -9.07830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45036e+04 -1.53018e+04 -1.25111e+05 3.09045e+04 -9.42068e+04 Temperature Pressure (bar) Constr. rmsd 2.95617e+02 4.27893e+01 1.83971e-04 DD step 33775999 load imb.: force 20.9% Step Time Lambda 33776000 675520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23713e+03 1.24451e+04 4.58000e+01 6.46621e+01 -9.08361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.61311e+04 -1.54017e+04 -1.26576e+05 3.15741e+04 -9.50022e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 3.28312e+01 2.07273e-04 DD step 33776499 load imb.: force 26.2% Step Time Lambda 33776500 675530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86417e+03 1.22386e+04 4.59287e+01 5.91719e+01 -9.08554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46671e+04 -1.50620e+04 -1.25377e+05 3.15403e+04 -9.38364e+04 Temperature Pressure (bar) Constr. rmsd 3.01698e+02 6.94677e+01 1.81838e-04 DD step 33776999 load imb.: force 22.9% Step Time Lambda 33777000 675540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02301e+03 1.25178e+04 2.33048e+01 5.15873e+01 -9.10054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51633e+04 -1.53445e+04 -1.25897e+05 3.15051e+04 -9.43923e+04 Temperature Pressure (bar) Constr. rmsd 3.01362e+02 8.99135e+01 1.94040e-04 DD step 33777499 load imb.: force 26.2% Step Time Lambda 33777500 675550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00613e+03 1.22966e+04 3.68363e+01 3.84893e+01 -9.09600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44804e+04 -1.51214e+04 -1.25184e+05 3.11754e+04 -9.40084e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 9.20182e+01 1.93935e-04 DD step 33777999 load imb.: force 22.8% Step Time Lambda 33778000 675560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05220e+03 1.22988e+04 2.87839e+01 8.15737e+01 -9.03918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51401e+04 -1.53292e+04 -1.25400e+05 3.14872e+04 -9.39123e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 -7.76999e+01 1.96312e-04 DD step 33778499 load imb.: force 19.7% Step Time Lambda 33778500 675570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01764e+03 1.22859e+04 3.82536e+01 5.30288e+01 -9.12153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42609e+04 -1.51771e+04 -1.25258e+05 3.14799e+04 -9.37786e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 4.37933e+00 1.95480e-04 DD step 33778999 load imb.: force 19.7% Step Time Lambda 33779000 675580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88144e+03 1.24046e+04 4.84896e+01 8.97381e+01 -9.08197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48594e+04 -1.52470e+04 -1.25502e+05 3.17234e+04 -9.37785e+04 Temperature Pressure (bar) Constr. rmsd 3.03449e+02 -3.56600e+01 2.05390e-04 DD step 33779499 load imb.: force 22.1% Step Time Lambda 33779500 675590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18263e+03 1.24947e+04 3.81196e+01 5.87203e+01 -9.10475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54654e+04 -1.52977e+04 -1.26036e+05 3.18268e+04 -9.42097e+04 Temperature Pressure (bar) Constr. rmsd 3.04439e+02 6.10314e+00 1.95911e-04 DD step 33779999 load imb.: force 20.4% Step Time Lambda 33780000 675600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96405e+03 1.24785e+04 4.91699e+01 7.50075e+01 -9.05376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50320e+04 -1.52942e+04 -1.25297e+05 3.14627e+04 -9.38344e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 5.71393e+00 1.96376e-04 DD step 33780499 load imb.: force 19.3% Step Time Lambda 33780500 675610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05481e+03 1.21682e+04 3.53237e+01 5.12196e+01 -9.08703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51583e+04 -1.52267e+04 -1.25946e+05 3.11622e+04 -9.47835e+04 Temperature Pressure (bar) Constr. rmsd 2.98082e+02 1.77431e+01 1.91156e-04 DD step 33780999 load imb.: force 22.3% Step Time Lambda 33781000 675620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09496e+03 1.23848e+04 4.27259e+01 6.30958e+01 -9.17427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47922e+04 -1.52441e+04 -1.26194e+05 3.09835e+04 -9.52100e+04 Temperature Pressure (bar) Constr. rmsd 2.96372e+02 -5.64513e+01 1.95696e-04 DD step 33781499 load imb.: force 20.8% Step Time Lambda 33781500 675630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10747e+03 1.22026e+04 2.86012e+01 6.59508e+01 -9.06510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42355e+04 -1.52866e+04 -1.24769e+05 3.14798e+04 -9.32887e+04 Temperature Pressure (bar) Constr. rmsd 3.01120e+02 -6.48350e+01 1.94679e-04 DD step 33781999 load imb.: force 22.2% Step Time Lambda 33782000 675640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05544e+03 1.24238e+04 2.37965e+01 7.09209e+01 -9.07159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54225e+04 -1.53410e+04 -1.25905e+05 3.14775e+04 -9.44279e+04 Temperature Pressure (bar) Constr. rmsd 3.01098e+02 -5.12330e+01 1.92503e-04 DD step 33782499 load imb.: force 21.6% Step Time Lambda 33782500 675650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75270e+03 1.22418e+04 2.42029e+01 5.42329e+01 -9.05716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46214e+04 -1.51603e+04 -1.25280e+05 3.12702e+04 -9.40101e+04 Temperature Pressure (bar) Constr. rmsd 2.99115e+02 4.82315e+01 2.04347e-04 DD step 33782999 load imb.: force 26.0% Step Time Lambda 33783000 675660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13953e+03 1.23460e+04 2.54531e+01 5.87606e+01 -9.11203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51796e+04 -1.53570e+04 -1.26087e+05 3.18638e+04 -9.42233e+04 Temperature Pressure (bar) Constr. rmsd 3.04793e+02 3.80118e+01 1.95444e-04 DD step 33783499 load imb.: force 24.6% Step Time Lambda 33783500 675670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17289e+03 1.24366e+04 3.24810e+01 5.18739e+01 -9.16854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46457e+04 -1.53830e+04 -1.26020e+05 3.11115e+04 -9.49087e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 -1.07715e+02 1.95376e-04 DD step 33783999 load imb.: force 22.1% Step Time Lambda 33784000 675680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21655e+03 1.21787e+04 2.69132e+01 4.59453e+01 -9.15184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47746e+04 -1.53110e+04 -1.26136e+05 3.08871e+04 -9.52489e+04 Temperature Pressure (bar) Constr. rmsd 2.95450e+02 -4.39536e+01 1.91086e-04 DD step 33784499 load imb.: force 26.0% Step Time Lambda 33784500 675690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24071e+03 1.20897e+04 3.90121e+01 6.34987e+01 -9.09806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48216e+04 -1.53392e+04 -1.25708e+05 3.11158e+04 -9.45927e+04 Temperature Pressure (bar) Constr. rmsd 2.97638e+02 -1.05804e+01 1.89992e-04 DD step 33784999 load imb.: force 18.9% Step Time Lambda 33785000 675700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16718e+03 1.22804e+04 3.66860e+01 6.49246e+01 -9.09551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52642e+04 -1.54603e+04 -1.26130e+05 3.12448e+04 -9.48854e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 2.23903e+02 1.90461e-04 DD step 33785499 load imb.: force 18.7% Step Time Lambda 33785500 675710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13073e+03 1.22829e+04 3.70032e+01 5.98277e+01 -9.12940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44620e+04 -1.51694e+04 -1.25415e+05 3.06399e+04 -9.47750e+04 Temperature Pressure (bar) Constr. rmsd 2.93086e+02 -2.15801e+01 1.95135e-04 DD step 33785999 load imb.: force 24.7% Step Time Lambda 33786000 675720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02104e+03 1.21371e+04 2.94875e+01 7.27521e+01 -9.05682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49978e+04 -1.51728e+04 -1.25478e+05 3.11216e+04 -9.43569e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 4.82111e+01 1.80042e-04 DD step 33786499 load imb.: force 22.8% Step Time Lambda 33786500 675730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04525e+03 1.22638e+04 3.05046e+01 6.25347e+01 -9.08548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52924e+04 -1.53067e+04 -1.26052e+05 3.13947e+04 -9.46571e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 6.44820e+01 1.98065e-04 DD step 33786999 load imb.: force 19.2% Step Time Lambda 33787000 675740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98127e+03 1.23106e+04 2.80345e+01 5.08605e+01 -9.07876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42544e+04 -1.51895e+04 -1.24861e+05 3.13028e+04 -9.35580e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 -1.11016e+02 1.98670e-04 DD step 33787499 load imb.: force 22.5% Step Time Lambda 33787500 675750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04892e+03 1.21032e+04 3.46735e+01 5.58377e+01 -9.06460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52038e+04 -1.52862e+04 -1.25893e+05 3.16337e+04 -9.42596e+04 Temperature Pressure (bar) Constr. rmsd 3.02592e+02 2.81064e+01 1.90075e-04 DD step 33787999 load imb.: force 21.2% Step Time Lambda 33788000 675760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16186e+03 1.22501e+04 3.21741e+01 4.57678e+01 -9.08316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52898e+04 -1.54055e+04 -1.26037e+05 3.14200e+04 -9.46170e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 3.62321e+01 2.03164e-04 DD step 33788499 load imb.: force 21.1% Step Time Lambda 33788500 675770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14013e+03 1.24043e+04 4.06830e+01 5.76158e+01 -9.06114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46571e+04 -1.51576e+04 -1.24783e+05 3.07994e+04 -9.39839e+04 Temperature Pressure (bar) Constr. rmsd 2.94612e+02 1.00806e+01 1.88463e-04 DD step 33788999 load imb.: force 24.6% Step Time Lambda 33789000 675780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15094e+03 1.24983e+04 3.44789e+01 6.99076e+01 -9.09143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50332e+04 -1.53161e+04 -1.25510e+05 3.15518e+04 -9.39582e+04 Temperature Pressure (bar) Constr. rmsd 3.01809e+02 -8.16402e+01 1.93893e-04 DD step 33789499 load imb.: force 16.9% Step Time Lambda 33789500 675790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03426e+03 1.24799e+04 1.82512e+01 5.41274e+01 -9.16329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44920e+04 -1.53400e+04 -1.25878e+05 3.15092e+04 -9.43690e+04 Temperature Pressure (bar) Constr. rmsd 3.01401e+02 -2.71609e+01 1.98088e-04 DD step 33789999 load imb.: force 21.1% Step Time Lambda 33790000 675800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13609e+03 1.24226e+04 3.83494e+01 8.91409e+01 -9.12930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48836e+04 -1.53401e+04 -1.25830e+05 3.14382e+04 -9.43922e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 1.76249e+02 1.97475e-04 DD step 33790499 load imb.: force 21.3% Step Time Lambda 33790500 675810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07446e+03 1.22777e+04 4.23330e+01 6.45480e+01 -9.15777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51901e+04 -1.53797e+04 -1.26688e+05 3.13319e+04 -9.53564e+04 Temperature Pressure (bar) Constr. rmsd 2.99705e+02 4.40567e+01 2.03574e-04 DD step 33790999 load imb.: force 24.5% Step Time Lambda 33791000 675820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88605e+03 1.23202e+04 3.96336e+01 5.21856e+01 -9.14809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50727e+04 -1.52064e+04 -1.26462e+05 3.06702e+04 -9.57917e+04 Temperature Pressure (bar) Constr. rmsd 2.93376e+02 -1.01127e+02 1.95503e-04 DD step 33791499 load imb.: force 17.2% Step Time Lambda 33791500 675830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85311e+03 1.20743e+04 3.55413e+01 5.12645e+01 -9.16797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41339e+04 -1.51140e+04 -1.25913e+05 3.16767e+04 -9.42366e+04 Temperature Pressure (bar) Constr. rmsd 3.03003e+02 3.24236e+01 1.99160e-04 DD step 33791999 load imb.: force 22.4% Step Time Lambda 33792000 675840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31360e+03 1.23492e+04 3.73704e+01 4.43394e+01 -9.09595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49087e+04 -1.54348e+04 -1.25559e+05 3.12439e+04 -9.43146e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 -3.01113e+01 1.96332e-04 DD step 33792499 load imb.: force 21.2% Step Time Lambda 33792500 675850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12027e+03 1.24359e+04 3.94512e+01 5.81633e+01 -9.09307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53347e+04 -1.54578e+04 -1.26069e+05 3.09522e+04 -9.51173e+04 Temperature Pressure (bar) Constr. rmsd 2.96073e+02 -6.57915e+00 1.88166e-04 DD step 33792999 load imb.: force 23.2% Step Time Lambda 33793000 675860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00028e+03 1.21655e+04 3.81113e+01 6.26859e+01 -9.08619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45608e+04 -1.52768e+04 -1.25433e+05 3.14430e+04 -9.39900e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 -6.22573e+00 1.88147e-04 DD step 33793499 load imb.: force 23.7% Step Time Lambda 33793500 675870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26283e+03 1.22894e+04 3.05843e+01 8.68745e+01 -9.10330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44569e+04 -1.54911e+04 -1.25311e+05 3.16097e+04 -9.37015e+04 Temperature Pressure (bar) Constr. rmsd 3.02363e+02 -9.00355e+01 1.78280e-04 DD step 33793999 load imb.: force 22.3% Step Time Lambda 33794000 675880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97777e+03 1.21754e+04 3.93053e+01 4.91054e+01 -9.13369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42353e+04 -1.51561e+04 -1.25487e+05 3.13749e+04 -9.41117e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 3.79995e+00 1.95018e-04 DD step 33794499 load imb.: force 22.7% Step Time Lambda 33794500 675890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95603e+03 1.21388e+04 3.48662e+01 6.00463e+01 -9.09905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49181e+04 -1.52555e+04 -1.25974e+05 3.17031e+04 -9.42712e+04 Temperature Pressure (bar) Constr. rmsd 3.03256e+02 -9.55612e+01 1.91466e-04 DD step 33794999 load imb.: force 22.3% Step Time Lambda 33795000 675900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88548e+03 1.22643e+04 5.61494e+01 6.48125e+01 -9.09643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50425e+04 -1.51917e+04 -1.25928e+05 3.14628e+04 -9.44650e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 6.24299e+01 2.04635e-04 DD step 33795499 load imb.: force 26.2% Step Time Lambda 33795500 675910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03075e+03 1.22544e+04 4.99821e+01 5.62428e+01 -9.04131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47236e+04 -1.51999e+04 -1.24945e+05 3.17289e+04 -9.32164e+04 Temperature Pressure (bar) Constr. rmsd 3.03503e+02 5.45141e+01 2.04669e-04 DD step 33795999 load imb.: force 21.9% Step Time Lambda 33796000 675920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05977e+03 1.23130e+04 4.83198e+01 5.20708e+01 -9.10651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48571e+04 -1.52258e+04 -1.25675e+05 3.09450e+04 -9.47298e+04 Temperature Pressure (bar) Constr. rmsd 2.96004e+02 6.04416e+00 2.05879e-04 DD step 33796499 load imb.: force 23.7% Step Time Lambda 33796500 675930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98526e+03 1.22332e+04 4.54898e+01 5.68181e+01 -9.09732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45391e+04 -1.51972e+04 -1.25389e+05 3.12642e+04 -9.41245e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 -7.38105e+01 1.94633e-04 DD step 33796999 load imb.: force 20.3% Step Time Lambda 33797000 675940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79091e+03 1.23596e+04 4.62093e+01 5.48373e+01 -9.09413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53215e+04 -1.52482e+04 -1.26259e+05 3.13518e+04 -9.49076e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 2.99863e+01 1.91915e-04 DD step 33797499 load imb.: force 18.0% Step Time Lambda 33797500 675950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11948e+03 1.22781e+04 3.83609e+01 6.28533e+01 -9.10535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43513e+04 -1.51598e+04 -1.25066e+05 3.20295e+04 -9.30363e+04 Temperature Pressure (bar) Constr. rmsd 3.06378e+02 -1.11590e+02 2.00164e-04 DD step 33797999 load imb.: force 24.8% Step Time Lambda 33798000 675960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09293e+03 1.22784e+04 5.20658e+01 5.30280e+01 -9.10785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50374e+04 -1.52372e+04 -1.25877e+05 3.12072e+04 -9.46695e+04 Temperature Pressure (bar) Constr. rmsd 2.98512e+02 -2.37743e+01 1.97968e-04 DD step 33798499 load imb.: force 22.2% Step Time Lambda 33798500 675970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99636e+03 1.22319e+04 3.84012e+01 6.97184e+01 -9.09082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44795e+04 -1.51815e+04 -1.25233e+05 3.10291e+04 -9.42036e+04 Temperature Pressure (bar) Constr. rmsd 2.96809e+02 5.66750e+01 1.93783e-04 DD step 33798999 load imb.: force 22.1% Step Time Lambda 33799000 675980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23115e+03 1.21489e+04 4.70421e+01 7.66064e+01 -9.07402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49253e+04 -1.53187e+04 -1.25480e+05 3.12223e+04 -9.42582e+04 Temperature Pressure (bar) Constr. rmsd 2.98656e+02 -4.65829e+01 2.00511e-04 DD step 33799499 load imb.: force 22.8% Step Time Lambda 33799500 675990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06316e+03 1.22504e+04 6.35294e+01 7.53088e+01 -9.09644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53605e+04 -1.52653e+04 -1.26138e+05 3.22351e+04 -9.39028e+04 Temperature Pressure (bar) Constr. rmsd 3.08344e+02 9.37155e+00 2.05335e-04 DD step 33799999 load imb.: force 20.1% Step Time Lambda 33800000 676000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99980e+03 1.24597e+04 4.11012e+01 5.01303e+01 -9.07925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54071e+04 -1.52338e+04 -1.25883e+05 3.17749e+04 -9.41078e+04 Temperature Pressure (bar) Constr. rmsd 3.03942e+02 4.19578e+00 2.04047e-04 DD step 33800499 load imb.: force 21.9% Step Time Lambda 33800500 676010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20023e+03 1.22286e+04 5.49905e+01 5.53058e+01 -9.13789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48260e+04 -1.53219e+04 -1.25988e+05 3.13241e+04 -9.46636e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 5.40945e+01 2.01453e-04 DD step 33800999 load imb.: force 20.4% Step Time Lambda 33801000 676020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19730e+03 1.23111e+04 5.13792e+01 7.27927e+01 -9.14618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48969e+04 -1.52626e+04 -1.25989e+05 3.15377e+04 -9.44511e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 1.12260e+01 1.89885e-04 DD step 33801499 load imb.: force 19.0% Step Time Lambda 33801500 676030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99509e+03 1.22778e+04 5.19518e+01 7.16778e+01 -9.12494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48152e+04 -1.52110e+04 -1.25879e+05 3.18431e+04 -9.40359e+04 Temperature Pressure (bar) Constr. rmsd 3.04595e+02 9.01910e+01 2.03205e-04 DD step 33801999 load imb.: force 20.3% Step Time Lambda 33802000 676040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87565e+03 1.22556e+04 3.32811e+01 4.25442e+01 -9.13825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47226e+04 -1.51461e+04 -1.26044e+05 3.13410e+04 -9.47032e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 -3.08228e+01 2.07114e-04 DD step 33802499 load imb.: force 21.0% Step Time Lambda 33802500 676050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01328e+03 1.22406e+04 6.51800e+01 4.42661e+01 -9.07234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48287e+04 -1.52914e+04 -1.25480e+05 3.16003e+04 -9.38799e+04 Temperature Pressure (bar) Constr. rmsd 3.02272e+02 -3.41721e+01 1.97294e-04 DD step 33802999 load imb.: force 20.0% Step Time Lambda 33803000 676060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92588e+03 1.24125e+04 4.18309e+01 4.96718e+01 -9.11757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47842e+04 -1.53570e+04 -1.25887e+05 3.10308e+04 -9.48562e+04 Temperature Pressure (bar) Constr. rmsd 2.96825e+02 -4.22300e+01 1.92290e-04 DD step 33803499 load imb.: force 21.3% Step Time Lambda 33803500 676070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11298e+03 1.24047e+04 3.75112e+01 4.93873e+01 -9.14979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50737e+04 -1.52653e+04 -1.26232e+05 3.10599e+04 -9.51724e+04 Temperature Pressure (bar) Constr. rmsd 2.97103e+02 5.55795e+01 1.90035e-04 DD step 33803999 load imb.: force 20.5% Step Time Lambda 33804000 676080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00133e+03 1.21978e+04 5.09107e+01 6.53061e+01 -9.09124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52696e+04 -1.52949e+04 -1.26161e+05 3.14419e+04 -9.47196e+04 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 1.05753e+00 1.88397e-04 DD step 33804499 load imb.: force 21.8% Step Time Lambda 33804500 676090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02044e+03 1.21135e+04 5.53262e+01 4.75488e+01 -9.06883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47147e+04 -1.51436e+04 -1.25310e+05 3.16047e+04 -9.37051e+04 Temperature Pressure (bar) Constr. rmsd 3.02314e+02 2.02001e+01 2.02896e-04 DD step 33804999 load imb.: force 19.9% Step Time Lambda 33805000 676100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00047e+03 1.22538e+04 2.80802e+01 5.74562e+01 -9.10639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48147e+04 -1.51188e+04 -1.25658e+05 3.15638e+04 -9.40937e+04 Temperature Pressure (bar) Constr. rmsd 3.01923e+02 -8.93470e+01 1.91292e-04 DD step 33805499 load imb.: force 19.9% Step Time Lambda 33805500 676110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07234e+03 1.23480e+04 4.27488e+01 5.93004e+01 -9.14601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47653e+04 -1.52078e+04 -1.25911e+05 3.11453e+04 -9.47656e+04 Temperature Pressure (bar) Constr. rmsd 2.97920e+02 -8.18461e+01 1.99930e-04 DD step 33805999 load imb.: force 25.3% Step Time Lambda 33806000 676120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04646e+03 1.24965e+04 3.98725e+01 6.52389e+01 -9.08046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55419e+04 -1.53957e+04 -1.26094e+05 3.13171e+04 -9.47770e+04 Temperature Pressure (bar) Constr. rmsd 2.99564e+02 4.90304e+01 1.91557e-04 DD step 33806499 load imb.: force 20.1% Step Time Lambda 33806500 676130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04639e+03 1.21740e+04 3.34249e+01 5.61042e+01 -9.11401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49067e+04 -1.50145e+04 -1.25751e+05 3.09679e+04 -9.47835e+04 Temperature Pressure (bar) Constr. rmsd 2.96223e+02 2.63655e+01 2.03994e-04 DD step 33806999 load imb.: force 19.2% Step Time Lambda 33807000 676140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10725e+03 1.23149e+04 4.32689e+01 6.52219e+01 -9.16070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48218e+04 -1.52513e+04 -1.26149e+05 3.18191e+04 -9.43303e+04 Temperature Pressure (bar) Constr. rmsd 3.04366e+02 -1.53235e+01 1.89618e-04 DD step 33807499 load imb.: force 24.7% Step Time Lambda 33807500 676150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03390e+03 1.21337e+04 5.90259e+01 8.97857e+01 -9.06181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45833e+04 -1.51918e+04 -1.25077e+05 3.12125e+04 -9.38642e+04 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 -7.56014e+01 1.89319e-04 DD step 33807999 load imb.: force 22.7% Step Time Lambda 33808000 676160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02550e+03 1.25214e+04 2.81763e+01 7.83044e+01 -9.15314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50978e+04 -1.51293e+04 -1.26105e+05 3.10769e+04 -9.50282e+04 Temperature Pressure (bar) Constr. rmsd 2.97265e+02 8.26240e+00 2.00937e-04 DD step 33808499 load imb.: force 25.4% Step Time Lambda 33808500 676170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90712e+03 1.24261e+04 4.94305e+01 7.34012e+01 -9.08731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43393e+04 -1.52658e+04 -1.25022e+05 3.14268e+04 -9.35955e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 -1.18650e+01 1.93705e-04 DD step 33808999 load imb.: force 19.4% Step Time Lambda 33809000 676180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99048e+03 1.24317e+04 4.25285e+01 4.67566e+01 -9.10615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46977e+04 -1.52307e+04 -1.25479e+05 3.15420e+04 -9.39365e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 9.74279e+01 1.97131e-04 DD step 33809499 load imb.: force 26.3% Step Time Lambda 33809500 676190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92273e+03 1.19806e+04 3.39944e+01 5.30289e+01 -9.02123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39176e+04 -1.50420e+04 -1.24182e+05 3.16482e+04 -9.25334e+04 Temperature Pressure (bar) Constr. rmsd 3.02731e+02 -2.78115e+01 1.97425e-04 DD step 33809999 load imb.: force 26.3% Step Time Lambda 33810000 676200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23430e+03 1.21097e+04 4.74203e+01 5.73832e+01 -9.09118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39553e+04 -1.51568e+04 -1.24575e+05 3.13120e+04 -9.32631e+04 Temperature Pressure (bar) Constr. rmsd 2.99515e+02 -5.30857e+01 1.99446e-04 DD step 33810499 load imb.: force 23.5% Step Time Lambda 33810500 676210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22081e+03 1.24173e+04 5.24070e+01 7.64669e+01 -9.13497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45413e+04 -1.53289e+04 -1.25453e+05 3.14380e+04 -9.40149e+04 Temperature Pressure (bar) Constr. rmsd 3.00720e+02 -8.73465e+01 1.85278e-04 DD step 33810999 load imb.: force 20.9% Step Time Lambda 33811000 676220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11131e+03 1.20587e+04 2.79989e+01 5.34223e+01 -9.15307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43883e+04 -1.52284e+04 -1.25896e+05 3.19862e+04 -9.39098e+04 Temperature Pressure (bar) Constr. rmsd 3.05964e+02 4.44064e+00 2.06172e-04 DD step 33811499 load imb.: force 19.3% Step Time Lambda 33811500 676230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28217e+03 1.22085e+04 4.24767e+01 7.14666e+01 -9.04996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44762e+04 -1.53236e+04 -1.24695e+05 3.09300e+04 -9.37648e+04 Temperature Pressure (bar) Constr. rmsd 2.95861e+02 2.30444e+01 1.87260e-04 DD step 33811999 load imb.: force 23.2% Step Time Lambda 33812000 676240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05255e+03 1.22325e+04 3.22946e+01 6.21120e+01 -9.12519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49446e+04 -1.51846e+04 -1.26002e+05 3.11047e+04 -9.48971e+04 Temperature Pressure (bar) Constr. rmsd 2.97531e+02 6.22246e+01 1.94945e-04 DD step 33812499 load imb.: force 16.9% Step Time Lambda 33812500 676250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09704e+03 1.22091e+04 5.66869e+01 5.94895e+01 -9.11494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47083e+04 -1.52710e+04 -1.25706e+05 3.17045e+04 -9.40019e+04 Temperature Pressure (bar) Constr. rmsd 3.03269e+02 1.43016e+01 1.94282e-04 DD step 33812999 load imb.: force 22.9% Step Time Lambda 33813000 676260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17889e+03 1.20398e+04 2.83225e+01 6.15437e+01 -9.11602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41226e+04 -1.50468e+04 -1.25021e+05 3.08301e+04 -9.41909e+04 Temperature Pressure (bar) Constr. rmsd 2.94905e+02 1.67417e+01 1.88825e-04 DD step 33813499 load imb.: force 24.8% Step Time Lambda 33813500 676270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03977e+03 1.23382e+04 3.55851e+01 1.12552e+02 -9.08804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51766e+04 -1.53485e+04 -1.25879e+05 3.15779e+04 -9.43015e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 -4.47766e+01 1.93023e-04 DD step 33813999 load imb.: force 22.0% Step Time Lambda 33814000 676280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21902e+03 1.24014e+04 3.63293e+01 4.17671e+01 -9.09723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49627e+04 -1.54145e+04 -1.25651e+05 3.13229e+04 -9.43282e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 -8.72469e+01 1.90562e-04 DD step 33814499 load imb.: force 19.6% Step Time Lambda 33814500 676290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35705e+03 1.23509e+04 3.52542e+01 9.38577e+01 -9.12791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50074e+04 -1.53812e+04 -1.25831e+05 3.12911e+04 -9.45395e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 3.35973e+01 1.88324e-04 DD step 33814999 load imb.: force 21.4% Step Time Lambda 33815000 676300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97919e+03 1.19082e+04 3.33252e+01 6.76554e+01 -9.10802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42634e+04 -1.51659e+04 -1.25521e+05 3.07619e+04 -9.47592e+04 Temperature Pressure (bar) Constr. rmsd 2.94253e+02 -1.71189e+01 1.93918e-04 DD step 33815499 load imb.: force 20.6% Step Time Lambda 33815500 676310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89937e+03 1.23491e+04 3.24401e+01 5.63924e+01 -9.12004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48479e+04 -1.52982e+04 -1.26009e+05 3.11969e+04 -9.48123e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 -1.11032e+02 1.89113e-04 DD step 33815999 load imb.: force 27.3% Step Time Lambda 33816000 676320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05960e+03 1.21602e+04 4.02313e+01 4.64511e+01 -9.15090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41833e+04 -1.51371e+04 -1.25523e+05 3.18626e+04 -9.36603e+04 Temperature Pressure (bar) Constr. rmsd 3.04782e+02 -1.24720e+02 1.91568e-04 DD step 33816499 load imb.: force 25.8% Step Time Lambda 33816500 676330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91055e+03 1.19537e+04 3.32871e+01 6.82704e+01 -9.04862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40602e+04 -1.52074e+04 -1.24788e+05 3.18056e+04 -9.29823e+04 Temperature Pressure (bar) Constr. rmsd 3.04236e+02 -6.79430e+01 1.87576e-04 DD step 33816999 load imb.: force 27.2% Step Time Lambda 33817000 676340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92209e+03 1.22709e+04 3.58697e+01 4.85443e+01 -9.10859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51376e+04 -1.51559e+04 -1.26102e+05 3.17617e+04 -9.43403e+04 Temperature Pressure (bar) Constr. rmsd 3.03816e+02 1.90656e+01 2.07286e-04 DD step 33817499 load imb.: force 23.2% Step Time Lambda 33817500 676350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90142e+03 1.23859e+04 3.55405e+01 5.70342e+01 -9.02628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53260e+04 -1.52900e+04 -1.25499e+05 3.13162e+04 -9.41827e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 -4.27748e+00 1.87415e-04 DD step 33817999 load imb.: force 18.3% Step Time Lambda 33818000 676360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26610e+03 1.20558e+04 5.15662e+01 7.38022e+01 -9.07045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49031e+04 -1.52595e+04 -1.25420e+05 3.18174e+04 -9.36023e+04 Temperature Pressure (bar) Constr. rmsd 3.04349e+02 2.33247e+01 1.96142e-04 DD step 33818499 load imb.: force 20.0% Step Time Lambda 33818500 676370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10911e+03 1.21172e+04 1.46673e+01 5.47715e+01 -9.08677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52349e+04 -1.51794e+04 -1.25986e+05 3.14997e+04 -9.44865e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 2.60584e+01 2.04351e-04 DD step 33818999 load imb.: force 22.2% Step Time Lambda 33819000 676380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86660e+03 1.24564e+04 3.35299e+01 5.24523e+01 -9.10622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44899e+04 -1.52545e+04 -1.25398e+05 3.17562e+04 -9.36413e+04 Temperature Pressure (bar) Constr. rmsd 3.03763e+02 -7.13604e+01 1.99259e-04 DD step 33819499 load imb.: force 18.3% Step Time Lambda 33819500 676390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00063e+03 1.22582e+04 6.13053e+01 6.20393e+01 -9.07994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45544e+04 -1.51625e+04 -1.25134e+05 3.16749e+04 -9.34591e+04 Temperature Pressure (bar) Constr. rmsd 3.02986e+02 -6.29088e+01 1.96135e-04 DD step 33819999 load imb.: force 21.3% Step Time Lambda 33820000 676400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10882e+03 1.22689e+04 3.05622e+01 5.70148e+01 -9.08548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53685e+04 -1.53161e+04 -1.26074e+05 3.13120e+04 -9.47620e+04 Temperature Pressure (bar) Constr. rmsd 2.99515e+02 6.92792e-01 2.02702e-04 Writing checkpoint, step 33820235 at Fri Nov 28 10:17:35 2014 DD step 33820499 load imb.: force 20.7% Step Time Lambda 33820500 676410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12902e+03 1.22804e+04 3.56824e+01 8.06315e+01 -9.09732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53188e+04 -1.53481e+04 -1.26114e+05 3.10327e+04 -9.50817e+04 Temperature Pressure (bar) Constr. rmsd 2.96843e+02 -2.70802e+01 1.91824e-04 DD step 33820999 load imb.: force 26.0% Step Time Lambda 33821000 676420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02220e+03 1.22883e+04 2.08879e+01 5.33451e+01 -9.16395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46177e+04 -1.53343e+04 -1.26207e+05 3.14644e+04 -9.47424e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 -7.29546e+01 1.97270e-04 DD step 33821499 load imb.: force 24.6% Step Time Lambda 33821500 676430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07931e+03 1.21209e+04 3.64735e+01 5.94197e+01 -9.09057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50848e+04 -1.53047e+04 -1.25999e+05 3.09536e+04 -9.50456e+04 Temperature Pressure (bar) Constr. rmsd 2.96087e+02 6.97915e+01 1.90765e-04 DD step 33821999 load imb.: force 21.0% Step Time Lambda 33822000 676440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12901e+03 1.21051e+04 3.15695e+01 4.79191e+01 -9.08454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48360e+04 -1.53722e+04 -1.25740e+05 3.10489e+04 -9.46911e+04 Temperature Pressure (bar) Constr. rmsd 2.96998e+02 7.79679e+01 1.83789e-04 DD step 33822499 load imb.: force 25.6% Step Time Lambda 33822500 676450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01536e+03 1.23455e+04 2.68136e+01 5.57686e+01 -9.09374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49243e+04 -1.53359e+04 -1.25754e+05 3.17513e+04 -9.40028e+04 Temperature Pressure (bar) Constr. rmsd 3.03716e+02 7.28901e+01 1.94747e-04 DD step 33822999 load imb.: force 21.9% Step Time Lambda 33823000 676460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07265e+03 1.23812e+04 2.28933e+01 4.53904e+01 -9.10509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51850e+04 -1.51017e+04 -1.25816e+05 3.15092e+04 -9.43064e+04 Temperature Pressure (bar) Constr. rmsd 3.01401e+02 -3.44600e+01 1.97130e-04 DD step 33823499 load imb.: force 20.1% Step Time Lambda 33823500 676470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87489e+03 1.21852e+04 5.42550e+01 4.98541e+01 -9.12419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43687e+04 -1.50900e+04 -1.25536e+05 3.13333e+04 -9.42031e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 -6.33408e+01 2.06535e-04 DD step 33823999 load imb.: force 18.5% Step Time Lambda 33824000 676480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03566e+03 1.23928e+04 2.30829e+01 4.42770e+01 -9.14252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44310e+04 -1.51999e+04 -1.25560e+05 3.11893e+04 -9.43710e+04 Temperature Pressure (bar) Constr. rmsd 2.98340e+02 -2.36803e+00 1.84402e-04 DD step 33824499 load imb.: force 19.7% Step Time Lambda 33824500 676490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14777e+03 1.23613e+04 3.06864e+01 4.66013e+01 -9.10640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49448e+04 -1.52969e+04 -1.25719e+05 3.11888e+04 -9.45305e+04 Temperature Pressure (bar) Constr. rmsd 2.98336e+02 7.40350e+01 1.96186e-04 DD step 33824999 load imb.: force 27.3% Step Time Lambda 33825000 676500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03503e+03 1.22859e+04 3.19995e+01 5.01119e+01 -9.13578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51280e+04 -1.52086e+04 -1.26291e+05 3.10889e+04 -9.52026e+04 Temperature Pressure (bar) Constr. rmsd 2.97380e+02 5.18549e+01 2.08969e-04 DD step 33825499 load imb.: force 21.6% Step Time Lambda 33825500 676510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11369e+03 1.19361e+04 2.99748e+01 6.30576e+01 -9.14929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45092e+04 -1.52415e+04 -1.26101e+05 3.14807e+04 -9.46200e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 -8.26843e+00 1.88899e-04 DD step 33825999 load imb.: force 24.9% Step Time Lambda 33826000 676520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87612e+03 1.22798e+04 2.50135e+01 7.50908e+01 -9.07470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50003e+04 -1.52487e+04 -1.25740e+05 3.09081e+04 -9.48318e+04 Temperature Pressure (bar) Constr. rmsd 2.95651e+02 -1.79964e+01 1.88360e-04 DD step 33826499 load imb.: force 21.2% Step Time Lambda 33826500 676530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05035e+03 1.23754e+04 2.85399e+01 6.02344e+01 -9.10717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45935e+04 -1.53261e+04 -1.25477e+05 3.16752e+04 -9.38016e+04 Temperature Pressure (bar) Constr. rmsd 3.02989e+02 -8.78315e+01 1.88400e-04 DD step 33826999 load imb.: force 21.5% Step Time Lambda 33827000 676540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02539e+03 1.22778e+04 2.83726e+01 5.90279e+01 -9.10812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54603e+04 -1.52977e+04 -1.26449e+05 3.13122e+04 -9.51363e+04 Temperature Pressure (bar) Constr. rmsd 2.99517e+02 1.55315e+00 1.93346e-04 DD step 33827499 load imb.: force 17.6% Step Time Lambda 33827500 676550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06921e+03 1.22522e+04 4.95955e+01 4.72352e+01 -9.09658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48022e+04 -1.51661e+04 -1.25516e+05 3.13427e+04 -9.41732e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 -1.68886e+01 1.90684e-04 DD step 33827999 load imb.: force 26.4% Step Time Lambda 33828000 676560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07144e+03 1.22148e+04 3.24211e+01 5.84222e+01 -9.13353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46817e+04 -1.51812e+04 -1.25821e+05 3.11875e+04 -9.46338e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 -7.11500e+01 2.03417e-04 DD step 33828499 load imb.: force 20.5% Step Time Lambda 33828500 676570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04388e+03 1.23068e+04 2.63601e+01 6.05632e+01 -9.10177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51612e+04 -1.53028e+04 -1.26044e+05 3.11892e+04 -9.48549e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 -1.43587e+01 1.90245e-04 DD step 33828999 load imb.: force 22.5% Step Time Lambda 33829000 676580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11822e+03 1.24297e+04 2.95608e+01 6.68428e+01 -9.11368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50158e+04 -1.54042e+04 -1.25912e+05 3.11217e+04 -9.47908e+04 Temperature Pressure (bar) Constr. rmsd 2.97694e+02 -5.36278e+01 1.84454e-04 DD step 33829499 load imb.: force 19.2% Step Time Lambda 33829500 676590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07607e+03 1.25030e+04 3.21572e+01 6.06226e+01 -9.11488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50937e+04 -1.53749e+04 -1.25946e+05 3.12955e+04 -9.46501e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 5.91701e+01 2.01913e-04 DD step 33829999 load imb.: force 18.1% Step Time Lambda 33830000 676600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24122e+03 1.24799e+04 2.65054e+01 7.78090e+01 -9.11465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48055e+04 -1.53340e+04 -1.25461e+05 3.13491e+04 -9.41115e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 -1.57183e+00 2.01851e-04 DD step 33830499 load imb.: force 20.4% Step Time Lambda 33830500 676610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14125e+03 1.22334e+04 3.66424e+01 6.75961e+01 -9.08349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46437e+04 -1.51957e+04 -1.25195e+05 3.12606e+04 -9.39347e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 1.14229e+02 1.96677e-04 DD step 33830999 load imb.: force 22.0% Step Time Lambda 33831000 676620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03022e+03 1.23406e+04 2.46097e+01 6.06226e+01 -9.13144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54718e+04 -1.52635e+04 -1.26594e+05 3.10114e+04 -9.55822e+04 Temperature Pressure (bar) Constr. rmsd 2.96640e+02 -8.29718e+01 1.89223e-04 DD step 33831499 load imb.: force 21.4% Step Time Lambda 33831500 676630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12731e+03 1.20823e+04 3.70673e+01 9.79195e+01 -9.05046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50665e+04 -1.52505e+04 -1.25477e+05 3.09431e+04 -9.45339e+04 Temperature Pressure (bar) Constr. rmsd 2.95986e+02 -2.31519e+01 1.92124e-04 DD step 33831999 load imb.: force 18.3% Step Time Lambda 33832000 676640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19592e+03 1.23955e+04 3.64718e+01 5.40837e+01 -9.10352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48622e+04 -1.52011e+04 -1.25417e+05 3.14704e+04 -9.39462e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 -1.44346e+00 1.97812e-04 DD step 33832499 load imb.: force 19.9% Step Time Lambda 33832500 676650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86685e+03 1.23287e+04 3.73277e+01 6.74765e+01 -9.11321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55289e+04 -1.51988e+04 -1.26559e+05 3.10549e+04 -9.55044e+04 Temperature Pressure (bar) Constr. rmsd 2.97056e+02 -5.12097e+01 1.94778e-04 DD step 33832999 load imb.: force 20.9% Step Time Lambda 33833000 676660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01511e+03 1.22031e+04 2.82719e+01 5.25111e+01 -9.12203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46596e+04 -1.52471e+04 -1.25828e+05 3.16038e+04 -9.42241e+04 Temperature Pressure (bar) Constr. rmsd 3.02305e+02 -5.76828e+01 2.04901e-04 DD step 33833499 load imb.: force 20.3% Step Time Lambda 33833500 676670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85177e+03 1.20958e+04 3.67708e+01 6.90619e+01 -9.14680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43205e+04 -1.52054e+04 -1.25940e+05 3.14932e+04 -9.44472e+04 Temperature Pressure (bar) Constr. rmsd 3.01248e+02 1.42579e+01 1.89798e-04 DD step 33833999 load imb.: force 27.2% Step Time Lambda 33834000 676680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97596e+03 1.22347e+04 3.33202e+01 8.28352e+01 -9.11931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47697e+04 -1.52019e+04 -1.25838e+05 3.17429e+04 -9.40950e+04 Temperature Pressure (bar) Constr. rmsd 3.03636e+02 2.35026e+01 1.97399e-04 DD step 33834499 load imb.: force 19.2% Step Time Lambda 33834500 676690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04702e+03 1.21426e+04 2.76090e+01 6.85498e+01 -9.07591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47275e+04 -1.52159e+04 -1.25417e+05 3.09481e+04 -9.44686e+04 Temperature Pressure (bar) Constr. rmsd 2.96034e+02 -6.66744e+00 1.91407e-04 DD step 33834999 load imb.: force 18.8% Step Time Lambda 33835000 676700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01844e+03 1.21252e+04 2.87194e+01 4.92138e+01 -9.14368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39148e+04 -1.52347e+04 -1.25365e+05 3.09503e+04 -9.44144e+04 Temperature Pressure (bar) Constr. rmsd 2.96055e+02 8.69230e+01 1.90800e-04 DD step 33835499 load imb.: force 23.5% Step Time Lambda 33835500 676710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96034e+03 1.21664e+04 2.30621e+01 6.90775e+01 -9.10236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45345e+04 -1.51330e+04 -1.25472e+05 3.11239e+04 -9.43482e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 2.70581e+01 1.92824e-04 DD step 33835999 load imb.: force 23.8% Step Time Lambda 33836000 676720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07141e+03 1.22330e+04 3.75067e+01 5.94115e+01 -9.06442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41422e+04 -1.52165e+04 -1.24602e+05 3.09795e+04 -9.36221e+04 Temperature Pressure (bar) Constr. rmsd 2.96334e+02 -9.45173e+01 1.88696e-04 DD step 33836499 load imb.: force 20.1% Step Time Lambda 33836500 676730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02701e+03 1.22608e+04 4.02988e+01 4.73358e+01 -9.08510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49296e+04 -1.52814e+04 -1.25686e+05 3.13106e+04 -9.43759e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 -5.06646e+01 2.02033e-04 DD step 33836999 load imb.: force 18.8% Step Time Lambda 33837000 676740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04914e+03 1.21720e+04 3.36030e+01 5.63326e+01 -9.08757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49097e+04 -1.53104e+04 -1.25785e+05 3.14616e+04 -9.43230e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 6.61334e+01 1.84895e-04 DD step 33837499 load imb.: force 20.1% Step Time Lambda 33837500 676750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03131e+03 1.22739e+04 4.85222e+01 6.74650e+01 -9.14311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48925e+04 -1.53196e+04 -1.26222e+05 3.13133e+04 -9.49087e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 6.70126e+01 1.96395e-04 DD step 33837999 load imb.: force 23.9% Step Time Lambda 33838000 676760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23714e+03 1.22122e+04 2.71382e+01 5.16369e+01 -9.14469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44961e+04 -1.54047e+04 -1.25820e+05 3.12062e+04 -9.46134e+04 Temperature Pressure (bar) Constr. rmsd 2.98503e+02 -1.58347e+01 1.91817e-04 DD step 33838499 load imb.: force 24.6% Step Time Lambda 33838500 676770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23001e+03 1.22424e+04 2.03760e+01 6.48351e+01 -9.15411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45314e+04 -1.52741e+04 -1.25789e+05 3.16182e+04 -9.41708e+04 Temperature Pressure (bar) Constr. rmsd 3.02444e+02 -6.76419e+00 1.99643e-04 DD step 33838999 load imb.: force 19.6% Step Time Lambda 33839000 676780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01398e+03 1.20000e+04 2.56861e+01 7.09260e+01 -9.09365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46335e+04 -1.51120e+04 -1.25571e+05 3.14145e+04 -9.41569e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 -7.09002e+01 1.97439e-04 DD step 33839499 load imb.: force 23.4% Step Time Lambda 33839500 676790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96906e+03 1.22883e+04 3.47887e+01 6.88223e+01 -9.15430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43928e+04 -1.52492e+04 -1.25824e+05 3.15923e+04 -9.42318e+04 Temperature Pressure (bar) Constr. rmsd 3.02196e+02 -3.34300e+01 2.02908e-04 DD step 33839999 load imb.: force 18.5% Step Time Lambda 33840000 676800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91624e+03 1.21343e+04 3.18742e+01 4.54843e+01 -9.11515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44022e+04 -1.50750e+04 -1.25501e+05 3.14171e+04 -9.40837e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 6.21995e+01 1.96336e-04 DD step 33840499 load imb.: force 23.0% Step Time Lambda 33840500 676810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85445e+03 1.24161e+04 3.79676e+01 4.78742e+01 -9.08611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54014e+04 -1.52095e+04 -1.26116e+05 3.17747e+04 -9.43409e+04 Temperature Pressure (bar) Constr. rmsd 3.03941e+02 5.63121e+01 2.11879e-04 DD step 33840999 load imb.: force 17.2% Step Time Lambda 33841000 676820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15073e+03 1.20998e+04 3.05266e+01 4.70761e+01 -9.07192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48900e+04 -1.53382e+04 -1.25619e+05 3.21012e+04 -9.35181e+04 Temperature Pressure (bar) Constr. rmsd 3.07063e+02 1.87481e+01 1.98511e-04 DD step 33841499 load imb.: force 18.7% Step Time Lambda 33841500 676830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19320e+03 1.22026e+04 3.18869e+01 5.86235e+01 -9.09263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51284e+04 -1.52657e+04 -1.25834e+05 3.17847e+04 -9.40494e+04 Temperature Pressure (bar) Constr. rmsd 3.04036e+02 1.74958e+01 2.00995e-04 DD step 33841999 load imb.: force 24.1% Step Time Lambda 33842000 676840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15681e+03 1.21888e+04 4.22048e+01 5.04268e+01 -9.13491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43599e+04 -1.52123e+04 -1.25483e+05 3.10344e+04 -9.44486e+04 Temperature Pressure (bar) Constr. rmsd 2.96859e+02 -8.41233e+00 1.90964e-04 DD step 33842499 load imb.: force 21.8% Step Time Lambda 33842500 676850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02617e+03 1.23965e+04 3.04839e+01 6.10608e+01 -9.10860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46587e+04 -1.53126e+04 -1.25543e+05 3.11612e+04 -9.43819e+04 Temperature Pressure (bar) Constr. rmsd 2.98072e+02 -1.09841e+02 1.87190e-04 DD step 33842999 load imb.: force 18.9% Step Time Lambda 33843000 676860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22461e+03 1.21284e+04 4.06612e+01 8.70069e+01 -9.14567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44757e+04 -1.51980e+04 -1.25650e+05 3.09513e+04 -9.46985e+04 Temperature Pressure (bar) Constr. rmsd 2.96065e+02 2.63496e+01 2.02089e-04 DD step 33843499 load imb.: force 21.9% Step Time Lambda 33843500 676870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02418e+03 1.22440e+04 3.91537e+01 6.71359e+01 -9.12833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49986e+04 -1.51167e+04 -1.26024e+05 3.09692e+04 -9.50550e+04 Temperature Pressure (bar) Constr. rmsd 2.96236e+02 6.48945e+01 2.02689e-04 DD step 33843999 load imb.: force 18.4% Step Time Lambda 33844000 676880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01889e+03 1.21094e+04 3.93711e+01 9.05435e+01 -9.14178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46319e+04 -1.51546e+04 -1.25946e+05 3.18125e+04 -9.41337e+04 Temperature Pressure (bar) Constr. rmsd 3.04302e+02 2.64751e+01 2.00548e-04 DD step 33844499 load imb.: force 22.7% Step Time Lambda 33844500 676890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19162e+03 1.23084e+04 3.56506e+01 6.21542e+01 -9.12474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45742e+04 -1.52145e+04 -1.25438e+05 3.14057e+04 -9.40326e+04 Temperature Pressure (bar) Constr. rmsd 3.00411e+02 -4.57852e+01 1.88320e-04 DD step 33844999 load imb.: force 21.1% Step Time Lambda 33845000 676900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83614e+03 1.22398e+04 3.62585e+01 7.06332e+01 -9.10195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47648e+04 -1.51282e+04 -1.25730e+05 3.07518e+04 -9.49779e+04 Temperature Pressure (bar) Constr. rmsd 2.94155e+02 -1.87403e+01 1.86078e-04 DD step 33845499 load imb.: force 24.7% Step Time Lambda 33845500 676910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99478e+03 1.23985e+04 2.80792e+01 5.88792e+01 -9.15887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49647e+04 -1.51983e+04 -1.26271e+05 3.13111e+04 -9.49603e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 1.40209e+00 2.09532e-04 DD step 33845999 load imb.: force 24.9% Step Time Lambda 33846000 676920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10319e+03 1.23631e+04 2.45353e+01 7.41717e+01 -9.16314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46510e+04 -1.52240e+04 -1.25941e+05 3.12627e+04 -9.46787e+04 Temperature Pressure (bar) Constr. rmsd 2.99043e+02 -4.35149e+01 1.94557e-04 DD step 33846499 load imb.: force 22.1% Step Time Lambda 33846500 676930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03630e+03 1.22437e+04 2.33520e+01 6.42010e+01 -9.11183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50223e+04 -1.51947e+04 -1.25968e+05 3.14526e+04 -9.45151e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 5.20420e+01 1.94838e-04 DD step 33846999 load imb.: force 22.0% Step Time Lambda 33847000 676940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96375e+03 1.21727e+04 4.50712e+01 7.61134e+01 -9.08533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48649e+04 -1.52345e+04 -1.25695e+05 3.19492e+04 -9.37459e+04 Temperature Pressure (bar) Constr. rmsd 3.05610e+02 -4.24658e+01 1.93476e-04 DD step 33847499 load imb.: force 20.6% Step Time Lambda 33847500 676950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93299e+03 1.22116e+04 3.58410e+01 6.42891e+01 -9.07873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52478e+04 -1.51854e+04 -1.25976e+05 3.18049e+04 -9.41709e+04 Temperature Pressure (bar) Constr. rmsd 3.04229e+02 2.17887e+01 1.94704e-04 DD step 33847999 load imb.: force 19.1% Step Time Lambda 33848000 676960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94163e+03 1.23881e+04 5.18102e+01 6.57821e+01 -9.08835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44466e+04 -1.52337e+04 -1.25116e+05 3.13103e+04 -9.38061e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 2.52582e+01 1.88629e-04 DD step 33848499 load imb.: force 21.6% Step Time Lambda 33848500 676970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90161e+03 1.22525e+04 3.28833e+01 5.83798e+01 -9.07130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51372e+04 -1.52373e+04 -1.25842e+05 3.13097e+04 -9.45324e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 4.93506e+01 1.97365e-04 DD step 33848999 load imb.: force 27.9% Step Time Lambda 33849000 676980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14187e+03 1.23626e+04 4.24767e+01 5.57901e+01 -9.10412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53325e+04 -1.52524e+04 -1.26023e+05 3.14435e+04 -9.45799e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 5.54119e+01 2.00087e-04 DD step 33849499 load imb.: force 22.5% Step Time Lambda 33849500 676990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10875e+03 1.21748e+04 4.39500e+01 7.77588e+01 -9.12197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48789e+04 -1.52422e+04 -1.25935e+05 3.12742e+04 -9.46613e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 1.23677e+02 1.95666e-04 DD step 33849999 load imb.: force 24.0% Step Time Lambda 33850000 677000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06845e+03 1.22388e+04 3.43245e+01 6.76291e+01 -9.17507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49131e+04 -1.53870e+04 -1.26642e+05 3.12431e+04 -9.53985e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 2.52863e+01 1.99395e-04 DD step 33850499 load imb.: force 21.2% Step Time Lambda 33850500 677010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13334e+03 1.26359e+04 2.50634e+01 8.23520e+01 -9.14779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49517e+04 -1.54614e+04 -1.26014e+05 3.10208e+04 -9.49936e+04 Temperature Pressure (bar) Constr. rmsd 2.96729e+02 -1.87519e+00 1.97398e-04 DD step 33850999 load imb.: force 21.8% Step Time Lambda 33851000 677020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87890e+03 1.24080e+04 4.51470e+01 5.09556e+01 -9.03940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56168e+04 -1.52754e+04 -1.25903e+05 3.13654e+04 -9.45377e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 5.65233e+01 2.00923e-04 DD step 33851499 load imb.: force 19.3% Step Time Lambda 33851500 677030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22195e+03 1.21993e+04 3.46237e+01 5.25167e+01 -9.09061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51565e+04 -1.53799e+04 -1.25934e+05 3.09211e+04 -9.50130e+04 Temperature Pressure (bar) Constr. rmsd 2.95775e+02 6.77994e+01 1.92282e-04 DD step 33851999 load imb.: force 25.5% Step Time Lambda 33852000 677040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30063e+03 1.21010e+04 5.03701e+01 5.37222e+01 -9.09819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45576e+04 -1.52968e+04 -1.25330e+05 3.14744e+04 -9.38560e+04 Temperature Pressure (bar) Constr. rmsd 3.01068e+02 -6.15678e+01 2.08690e-04 DD step 33852499 load imb.: force 19.9% Step Time Lambda 33852500 677050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09525e+03 1.22699e+04 3.30834e+01 6.70934e+01 -9.11583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45819e+04 -1.51483e+04 -1.25423e+05 3.18831e+04 -9.35401e+04 Temperature Pressure (bar) Constr. rmsd 3.04977e+02 -4.53423e+01 1.99123e-04 DD step 33852999 load imb.: force 19.8% Step Time Lambda 33853000 677060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10361e+03 1.19519e+04 3.52641e+01 6.91639e+01 -9.14839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42803e+04 -1.51649e+04 -1.25769e+05 3.12963e+04 -9.44730e+04 Temperature Pressure (bar) Constr. rmsd 2.99364e+02 2.23851e+01 1.94576e-04 DD step 33853499 load imb.: force 18.8% Step Time Lambda 33853500 677070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06410e+03 1.20205e+04 3.21513e+01 5.94074e+01 -9.10198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43569e+04 -1.50929e+04 -1.25293e+05 3.06651e+04 -9.46283e+04 Temperature Pressure (bar) Constr. rmsd 2.93326e+02 -3.03740e+01 1.87976e-04 DD step 33853999 load imb.: force 21.6% Step Time Lambda 33854000 677080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03472e+03 1.23557e+04 1.96273e+01 6.44913e+01 -9.08151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49270e+04 -1.51746e+04 -1.25442e+05 3.13762e+04 -9.40659e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 3.45083e+01 1.91950e-04 DD step 33854499 load imb.: force 19.1% Step Time Lambda 33854500 677090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11652e+03 1.24111e+04 3.02878e+01 6.69226e+01 -9.11123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43313e+04 -1.52527e+04 -1.25071e+05 3.16297e+04 -9.34418e+04 Temperature Pressure (bar) Constr. rmsd 3.02553e+02 -3.22100e+01 1.95461e-04 DD step 33854999 load imb.: force 21.1% Step Time Lambda 33855000 677100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12628e+03 1.22262e+04 4.72170e+01 6.09061e+01 -9.11382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48925e+04 -1.52983e+04 -1.25868e+05 3.13940e+04 -9.44744e+04 Temperature Pressure (bar) Constr. rmsd 3.00299e+02 -5.29974e+01 1.93099e-04 DD step 33855499 load imb.: force 18.2% Step Time Lambda 33855500 677110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94595e+03 1.23445e+04 2.79422e+01 6.66289e+01 -9.14235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49062e+04 -1.52377e+04 -1.26182e+05 3.15417e+04 -9.46406e+04 Temperature Pressure (bar) Constr. rmsd 3.01712e+02 -1.61443e+01 1.99747e-04 DD step 33855999 load imb.: force 21.3% Step Time Lambda 33856000 677120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91526e+03 1.21034e+04 2.53413e+01 6.73673e+01 -9.13385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47112e+04 -1.50745e+04 -1.26013e+05 3.11488e+04 -9.48641e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 4.76751e+00 1.96120e-04 DD step 33856499 load imb.: force 20.5% Step Time Lambda 33856500 677130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02589e+03 1.23039e+04 3.89255e+01 6.29360e+01 -9.10416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50511e+04 -1.52311e+04 -1.25892e+05 3.11049e+04 -9.47872e+04 Temperature Pressure (bar) Constr. rmsd 2.97534e+02 6.17593e+01 2.03909e-04 DD step 33856999 load imb.: force 20.6% Step Time Lambda 33857000 677140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01844e+03 1.23897e+04 3.35434e+01 5.12066e+01 -9.10958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48964e+04 -1.53603e+04 -1.25860e+05 3.15568e+04 -9.43028e+04 Temperature Pressure (bar) Constr. rmsd 3.01856e+02 -5.42248e+01 1.95094e-04 DD step 33857499 load imb.: force 21.1% Step Time Lambda 33857500 677150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18356e+03 1.23815e+04 2.92285e+01 4.46552e+01 -9.09266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49065e+04 -1.54126e+04 -1.25607e+05 3.14943e+04 -9.41124e+04 Temperature Pressure (bar) Constr. rmsd 3.01258e+02 -4.48062e+01 1.94430e-04 DD step 33857999 load imb.: force 23.1% Step Time Lambda 33858000 677160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94778e+03 1.22625e+04 2.84129e+01 7.51875e+01 -9.07539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47228e+04 -1.53241e+04 -1.25487e+05 3.14982e+04 -9.39886e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 5.77170e+01 1.96690e-04 DD step 33858499 load imb.: force 21.3% Step Time Lambda 33858500 677170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13691e+03 1.21199e+04 2.82373e+01 4.57216e+01 -9.12941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47749e+04 -1.51800e+04 -1.25918e+05 3.12909e+04 -9.46274e+04 Temperature Pressure (bar) Constr. rmsd 2.99313e+02 7.69312e+00 1.93015e-04 DD step 33858999 load imb.: force 19.1% Step Time Lambda 33859000 677180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03139e+03 1.22905e+04 3.14657e+01 6.46828e+01 -9.11308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52146e+04 -1.52655e+04 -1.26193e+05 3.14131e+04 -9.47797e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 3.09831e+01 1.86836e-04 DD step 33859499 load imb.: force 20.7% Step Time Lambda 33859500 677190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03067e+03 1.22008e+04 3.29785e+01 4.78089e+01 -9.09795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48102e+04 -1.51578e+04 -1.25635e+05 3.16571e+04 -9.39782e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 -5.04452e+01 1.99280e-04 DD step 33859999 load imb.: force 20.1% Step Time Lambda 33860000 677200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13531e+03 1.21350e+04 4.04550e+01 6.00309e+01 -9.10376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51393e+04 -1.52973e+04 -1.26103e+05 3.14748e+04 -9.46286e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 5.57967e+01 2.06437e-04 DD step 33860499 load imb.: force 23.8% Step Time Lambda 33860500 677210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98111e+03 1.22821e+04 3.57037e+01 6.22329e+01 -9.05714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47470e+04 -1.50846e+04 -1.25042e+05 3.12371e+04 -9.38047e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 1.90966e+01 2.05958e-04 DD step 33860999 load imb.: force 21.2% Step Time Lambda 33861000 677220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80403e+03 1.21836e+04 3.80896e+01 5.06326e+01 -9.12203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46923e+04 -1.50680e+04 -1.25904e+05 3.15768e+04 -9.43275e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 -8.05104e+01 1.90965e-04 DD step 33861499 load imb.: force 20.0% Step Time Lambda 33861500 677230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20438e+03 1.21668e+04 2.81443e+01 5.37713e+01 -9.10854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50679e+04 -1.53471e+04 -1.26047e+05 3.14289e+04 -9.46185e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 3.34901e+01 1.89263e-04 DD step 33861999 load imb.: force 18.7% Step Time Lambda 33862000 677240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20673e+03 1.22047e+04 4.25860e+01 8.23280e+01 -9.13356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44020e+04 -1.52405e+04 -1.25442e+05 3.16727e+04 -9.37691e+04 Temperature Pressure (bar) Constr. rmsd 3.02965e+02 6.50399e+00 1.93054e-04 DD step 33862499 load imb.: force 23.9% Step Time Lambda 33862500 677250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82835e+03 1.24122e+04 3.18789e+01 5.34103e+01 -9.12025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50894e+04 -1.51270e+04 -1.26093e+05 3.15881e+04 -9.45050e+04 Temperature Pressure (bar) Constr. rmsd 3.02156e+02 -3.29615e+01 2.03624e-04 DD step 33862999 load imb.: force 20.4% Step Time Lambda 33863000 677260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09541e+03 1.22047e+04 2.51788e+01 5.97620e+01 -9.10388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48162e+04 -1.52402e+04 -1.25710e+05 3.17212e+04 -9.39890e+04 Temperature Pressure (bar) Constr. rmsd 3.03429e+02 4.19460e+01 1.92458e-04 DD step 33863499 load imb.: force 19.1% Step Time Lambda 33863500 677270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28596e+03 1.22154e+04 3.12264e+01 5.97814e+01 -9.12498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47883e+04 -1.52944e+04 -1.25740e+05 3.13045e+04 -9.44357e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 -1.03753e+01 2.04419e-04 DD step 33863999 load imb.: force 21.0% Step Time Lambda 33864000 677280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91788e+03 1.22990e+04 1.55282e+01 7.43953e+01 -9.09776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50973e+04 -1.52461e+04 -1.26014e+05 3.14352e+04 -9.45790e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 6.83672e+01 1.93895e-04 DD step 33864499 load imb.: force 23.9% Step Time Lambda 33864500 677290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04037e+03 1.20938e+04 3.69873e+01 4.46729e+01 -9.12152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43989e+04 -1.51448e+04 -1.25543e+05 3.10813e+04 -9.44619e+04 Temperature Pressure (bar) Constr. rmsd 2.97307e+02 2.48763e+01 2.03742e-04 DD step 33864999 load imb.: force 19.6% Step Time Lambda 33865000 677300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04866e+03 1.21948e+04 3.61104e+01 7.51312e+01 -9.16397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44818e+04 -1.52250e+04 -1.25992e+05 3.16653e+04 -9.43264e+04 Temperature Pressure (bar) Constr. rmsd 3.02894e+02 2.06855e+01 1.95142e-04 DD step 33865499 load imb.: force 21.7% Step Time Lambda 33865500 677310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83126e+03 1.26596e+04 4.28309e+01 7.19857e+01 -9.17609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55853e+04 -1.54206e+04 -1.27161e+05 3.11640e+04 -9.59972e+04 Temperature Pressure (bar) Constr. rmsd 2.98099e+02 2.02159e+01 2.09972e-04 DD step 33865999 load imb.: force 18.5% Step Time Lambda 33866000 677320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18831e+03 1.22219e+04 4.61514e+01 5.59134e+01 -9.04787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52393e+04 -1.52745e+04 -1.25480e+05 3.10463e+04 -9.44339e+04 Temperature Pressure (bar) Constr. rmsd 2.96973e+02 1.99174e+01 1.83740e-04 DD step 33866499 load imb.: force 20.6% Step Time Lambda 33866500 677330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99272e+03 1.22589e+04 4.13497e+01 4.15811e+01 -9.14567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46097e+04 -1.52254e+04 -1.25957e+05 3.08786e+04 -9.50787e+04 Temperature Pressure (bar) Constr. rmsd 2.95369e+02 -1.25635e+01 1.80275e-04 DD step 33866999 load imb.: force 25.5% Step Time Lambda 33867000 677340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91758e+03 1.19678e+04 3.76516e+01 8.04258e+01 -9.10648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39237e+04 -1.50309e+04 -1.25016e+05 3.11746e+04 -9.38414e+04 Temperature Pressure (bar) Constr. rmsd 2.98200e+02 -5.65554e+01 1.91088e-04 DD step 33867499 load imb.: force 19.0% Step Time Lambda 33867500 677350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17737e+03 1.21971e+04 5.40380e+01 4.24398e+01 -9.13368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47183e+04 -1.52891e+04 -1.25873e+05 3.19745e+04 -9.38987e+04 Temperature Pressure (bar) Constr. rmsd 3.05852e+02 7.66930e+01 1.94416e-04 DD step 33867999 load imb.: force 18.8% Step Time Lambda 33868000 677360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27465e+03 1.24428e+04 2.90514e+01 4.00620e+01 -9.11374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53863e+04 -1.53702e+04 -1.26107e+05 3.14445e+04 -9.46628e+04 Temperature Pressure (bar) Constr. rmsd 3.00782e+02 3.36559e+01 1.94226e-04 DD step 33868499 load imb.: force 19.4% Step Time Lambda 33868500 677370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19472e+03 1.23101e+04 3.73802e+01 4.73068e+01 -9.09428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50050e+04 -1.52830e+04 -1.25641e+05 3.17839e+04 -9.38574e+04 Temperature Pressure (bar) Constr. rmsd 3.04029e+02 -2.57216e-01 1.93505e-04 DD step 33868999 load imb.: force 18.7% Step Time Lambda 33869000 677380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07567e+03 1.22269e+04 4.40490e+01 7.14368e+01 -9.09601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52739e+04 -1.52580e+04 -1.26074e+05 3.14277e+04 -9.46463e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 9.99446e+01 1.94640e-04 DD step 33869499 load imb.: force 19.0% Step Time Lambda 33869500 677390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02083e+03 1.22000e+04 2.98242e+01 7.86635e+01 -9.05956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44227e+04 -1.50969e+04 -1.24786e+05 3.15596e+04 -9.32262e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 3.37758e+01 2.15768e-04 DD step 33869999 load imb.: force 20.1% Step Time Lambda 33870000 677400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04870e+03 1.21614e+04 4.08311e+01 4.78215e+01 -9.09926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44738e+04 -1.52075e+04 -1.25375e+05 3.10798e+04 -9.42954e+04 Temperature Pressure (bar) Constr. rmsd 2.97293e+02 2.68366e+01 2.00919e-04 DD step 33870499 load imb.: force 19.4% Step Time Lambda 33870500 677410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10197e+03 1.22755e+04 3.39977e+01 5.09887e+01 -9.13173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47674e+04 -1.51711e+04 -1.25793e+05 3.11918e+04 -9.46017e+04 Temperature Pressure (bar) Constr. rmsd 2.98365e+02 2.04929e+01 1.96185e-04 DD step 33870999 load imb.: force 20.2% Step Time Lambda 33871000 677420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88752e+03 1.22497e+04 2.09817e+01 7.34341e+01 -9.11598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54751e+04 -1.52417e+04 -1.26645e+05 3.13141e+04 -9.53307e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 6.15122e+01 1.90171e-04 DD step 33871499 load imb.: force 19.0% Step Time Lambda 33871500 677430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97419e+03 1.19700e+04 2.69360e+01 7.59894e+01 -9.07820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42924e+04 -1.49887e+04 -1.25016e+05 3.08451e+04 -9.41708e+04 Temperature Pressure (bar) Constr. rmsd 2.95048e+02 -5.66485e+01 1.88517e-04 DD step 33871999 load imb.: force 18.2% Step Time Lambda 33872000 677440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02834e+03 1.24741e+04 1.28688e+01 5.43426e+01 -9.11045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54470e+04 -1.53453e+04 -1.26327e+05 3.11630e+04 -9.51641e+04 Temperature Pressure (bar) Constr. rmsd 2.98089e+02 -9.88698e+01 1.98626e-04 DD step 33872499 load imb.: force 20.1% Step Time Lambda 33872500 677450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07646e+03 1.25835e+04 3.69007e+01 5.51159e+01 -9.16345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51637e+04 -1.54078e+04 -1.26454e+05 3.12892e+04 -9.51648e+04 Temperature Pressure (bar) Constr. rmsd 2.99296e+02 -9.70771e+00 2.01070e-04 DD step 33872999 load imb.: force 22.0% Step Time Lambda 33873000 677460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20042e+03 1.21911e+04 2.20422e+01 6.50051e+01 -9.09483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44522e+04 -1.50986e+04 -1.25020e+05 3.13577e+04 -9.36627e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 2.77591e+01 2.05417e-04 DD step 33873499 load imb.: force 23.2% Step Time Lambda 33873500 677470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22620e+03 1.23546e+04 5.90673e+01 6.54409e+01 -9.10013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47764e+04 -1.52932e+04 -1.25366e+05 3.16199e+04 -9.37456e+04 Temperature Pressure (bar) Constr. rmsd 3.02460e+02 2.95334e+01 2.03959e-04 DD step 33873999 load imb.: force 19.5% Step Time Lambda 33874000 677480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05944e+03 1.22767e+04 2.82058e+01 7.69522e+01 -9.08778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52510e+04 -1.53122e+04 -1.26000e+05 3.18579e+04 -9.41417e+04 Temperature Pressure (bar) Constr. rmsd 3.04736e+02 6.98935e+01 1.97210e-04 DD step 33874499 load imb.: force 23.9% Step Time Lambda 33874500 677490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24439e+03 1.20502e+04 2.41188e+01 3.91015e+01 -9.07504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49533e+04 -1.52219e+04 -1.25568e+05 3.11194e+04 -9.44484e+04 Temperature Pressure (bar) Constr. rmsd 2.97672e+02 3.56998e+01 1.93886e-04 DD step 33874999 load imb.: force 19.3% Step Time Lambda 33875000 677500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01429e+03 1.24003e+04 3.31593e+01 5.42736e+01 -9.06616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50921e+04 -1.53266e+04 -1.25578e+05 3.11025e+04 -9.44758e+04 Temperature Pressure (bar) Constr. rmsd 2.97510e+02 5.47312e+00 2.05227e-04 DD step 33875499 load imb.: force 21.8% Step Time Lambda 33875500 677510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19768e+03 1.20802e+04 4.22032e+01 6.01020e+01 -9.12025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49292e+04 -1.51911e+04 -1.25943e+05 3.09453e+04 -9.49974e+04 Temperature Pressure (bar) Constr. rmsd 2.96007e+02 2.02982e+01 2.02173e-04 DD step 33875999 load imb.: force 23.4% Step Time Lambda 33876000 677520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04448e+03 1.22045e+04 4.07626e+01 5.93296e+01 -9.15823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44753e+04 -1.53718e+04 -1.26080e+05 3.15102e+04 -9.45702e+04 Temperature Pressure (bar) Constr. rmsd 3.01410e+02 -1.04742e+02 1.97668e-04 DD step 33876499 load imb.: force 23.8% Step Time Lambda 33876500 677530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83801e+03 1.23377e+04 4.55515e+01 6.20661e+01 -9.15293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43505e+04 -1.52428e+04 -1.25839e+05 3.15076e+04 -9.43317e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 -3.31443e+01 1.91440e-04 DD step 33876999 load imb.: force 20.3% Step Time Lambda 33877000 677540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04681e+03 1.25262e+04 1.62308e+01 5.00164e+01 -9.10315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53755e+04 -1.54721e+04 -1.26240e+05 3.14670e+04 -9.47729e+04 Temperature Pressure (bar) Constr. rmsd 3.00997e+02 -8.34276e+01 1.99756e-04 DD step 33877499 load imb.: force 24.5% Step Time Lambda 33877500 677550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00613e+03 1.22907e+04 4.43586e+01 6.01428e+01 -9.11946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50600e+04 -1.53792e+04 -1.26232e+05 3.12511e+04 -9.49814e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 -8.42777e+01 1.92619e-04 DD step 33877999 load imb.: force 21.0% Step Time Lambda 33878000 677560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14306e+03 1.24449e+04 3.23489e+01 5.74517e+01 -9.09901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53377e+04 -1.54091e+04 -1.26059e+05 3.10485e+04 -9.50106e+04 Temperature Pressure (bar) Constr. rmsd 2.96994e+02 3.34991e+01 2.00118e-04 DD step 33878499 load imb.: force 21.1% Step Time Lambda 33878500 677570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23769e+03 1.20775e+04 4.04397e+01 5.72965e+01 -9.11349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45691e+04 -1.52845e+04 -1.25576e+05 3.12733e+04 -9.43022e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 5.50114e+00 1.97468e-04 DD step 33878999 load imb.: force 21.7% Step Time Lambda 33879000 677580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10845e+03 1.23446e+04 3.29616e+01 8.05485e+01 -9.13925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46722e+04 -1.52789e+04 -1.25777e+05 3.09838e+04 -9.47932e+04 Temperature Pressure (bar) Constr. rmsd 2.96375e+02 -5.23688e+01 2.05834e-04 DD step 33879499 load imb.: force 17.1% Step Time Lambda 33879500 677590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15446e+03 1.22889e+04 5.09325e+01 4.62649e+01 -9.06416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46579e+04 -1.51996e+04 -1.24958e+05 3.18542e+04 -9.31043e+04 Temperature Pressure (bar) Constr. rmsd 3.04701e+02 -7.71127e+01 2.03826e-04 DD step 33879999 load imb.: force 18.6% Step Time Lambda 33880000 677600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07484e+03 1.22834e+04 3.76773e+01 6.00778e+01 -9.08101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45650e+04 -1.52451e+04 -1.25164e+05 3.12507e+04 -9.39135e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 -4.99011e+01 1.90631e-04 DD step 33880499 load imb.: force 23.6% Step Time Lambda 33880500 677610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18337e+03 1.23478e+04 2.33858e+01 5.95097e+01 -9.11289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47267e+04 -1.52743e+04 -1.25516e+05 3.13348e+04 -9.41810e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 -4.22652e+00 1.96020e-04 DD step 33880999 load imb.: force 19.8% Step Time Lambda 33881000 677620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05200e+03 1.24000e+04 3.65288e+01 5.78391e+01 -9.08592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52474e+04 -1.52413e+04 -1.25801e+05 3.09837e+04 -9.48178e+04 Temperature Pressure (bar) Constr. rmsd 2.96374e+02 7.31240e+01 1.86614e-04 DD step 33881499 load imb.: force 23.7% Step Time Lambda 33881500 677630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97119e+03 1.24631e+04 3.45599e+01 6.46237e+01 -9.08490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50591e+04 -1.54070e+04 -1.25782e+05 3.11750e+04 -9.46066e+04 Temperature Pressure (bar) Constr. rmsd 2.98204e+02 -1.46841e+01 1.94569e-04 DD step 33881999 load imb.: force 22.5% Step Time Lambda 33882000 677640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85685e+03 1.22719e+04 2.74381e+01 6.10785e+01 -9.14832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43552e+04 -1.50515e+04 -1.25673e+05 3.14118e+04 -9.42608e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 -1.13363e+02 1.97581e-04 DD step 33882499 load imb.: force 20.7% Step Time Lambda 33882500 677650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27146e+03 1.22629e+04 4.07548e+01 6.66532e+01 -9.13557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50033e+04 -1.53459e+04 -1.26063e+05 3.10254e+04 -9.50378e+04 Temperature Pressure (bar) Constr. rmsd 2.96773e+02 1.06543e+02 2.07368e-04 DD step 33882999 load imb.: force 20.9% Step Time Lambda 33883000 677660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91951e+03 1.21096e+04 4.12510e+01 5.75655e+01 -9.04983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52570e+04 -1.52459e+04 -1.25873e+05 3.14143e+04 -9.44590e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 -9.08704e+01 1.83594e-04 DD step 33883499 load imb.: force 17.8% Step Time Lambda 33883500 677670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29918e+03 1.21381e+04 1.97800e+01 6.04271e+01 -9.11072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48753e+04 -1.52688e+04 -1.25734e+05 3.11519e+04 -9.45819e+04 Temperature Pressure (bar) Constr. rmsd 2.97983e+02 1.49957e+02 2.00060e-04 DD step 33883999 load imb.: force 18.4% Step Time Lambda 33884000 677680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11130e+03 1.21499e+04 2.94808e+01 6.29840e+01 -9.09767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44113e+04 -1.53637e+04 -1.25398e+05 3.13737e+04 -9.40243e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 -6.06185e+01 1.98733e-04 DD step 33884499 load imb.: force 22.6% Step Time Lambda 33884500 677690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97518e+03 1.22585e+04 2.57364e+01 6.68462e+01 -9.13132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49088e+04 -1.51341e+04 -1.26030e+05 3.11688e+04 -9.48611e+04 Temperature Pressure (bar) Constr. rmsd 2.98145e+02 -5.61910e+00 2.13788e-04 DD step 33884999 load imb.: force 20.7% Step Time Lambda 33885000 677700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96630e+03 1.23475e+04 3.22953e+01 5.82019e+01 -9.10256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47853e+04 -1.52301e+04 -1.25637e+05 3.17609e+04 -9.38758e+04 Temperature Pressure (bar) Constr. rmsd 3.03809e+02 1.17886e+01 1.95365e-04 DD step 33885499 load imb.: force 20.5% Step Time Lambda 33885500 677710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17292e+03 1.23305e+04 3.90410e+01 7.76422e+01 -9.12542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48232e+04 -1.53273e+04 -1.25784e+05 3.15572e+04 -9.42273e+04 Temperature Pressure (bar) Constr. rmsd 3.01860e+02 -1.01472e+02 1.93566e-04 DD step 33885999 load imb.: force 18.5% Step Time Lambda 33886000 677720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98300e+03 1.23216e+04 3.81179e+01 6.54758e+01 -9.12258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50143e+04 -1.52409e+04 -1.26073e+05 3.13700e+04 -9.47028e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 4.35169e+01 1.99366e-04 DD step 33886499 load imb.: force 22.6% Step Time Lambda 33886500 677730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95395e+03 1.21808e+04 4.05911e+01 5.65372e+01 -9.07676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45311e+04 -1.52387e+04 -1.25305e+05 3.13251e+04 -9.39803e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 1.14126e+00 1.92217e-04 DD step 33886999 load imb.: force 23.0% Step Time Lambda 33887000 677740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92462e+03 1.22752e+04 3.63497e+01 8.31398e+01 -9.11425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50375e+04 -1.52324e+04 -1.26093e+05 3.13571e+04 -9.47359e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 8.94346e+00 2.01537e-04 DD step 33887499 load imb.: force 19.6% Step Time Lambda 33887500 677750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05655e+03 1.25240e+04 3.68589e+01 9.40368e+01 -9.14148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54645e+04 -1.54620e+04 -1.26630e+05 3.16778e+04 -9.49521e+04 Temperature Pressure (bar) Constr. rmsd 3.03013e+02 -3.64326e+01 1.96711e-04 DD step 33887999 load imb.: force 19.4% Step Time Lambda 33888000 677760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04711e+03 1.23890e+04 4.03919e+01 5.76757e+01 -9.12928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49857e+04 -1.53191e+04 -1.26063e+05 3.13467e+04 -9.47168e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 -1.79895e+01 1.98486e-04 DD step 33888499 load imb.: force 19.2% Step Time Lambda 33888500 677770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17504e+03 1.22706e+04 3.22600e+01 6.16228e+01 -9.01984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50512e+04 -1.52407e+04 -1.24951e+05 3.12664e+04 -9.36845e+04 Temperature Pressure (bar) Constr. rmsd 2.99078e+02 2.13691e+01 2.03616e-04 DD step 33888999 load imb.: force 20.0% Step Time Lambda 33889000 677780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07483e+03 1.23488e+04 2.66991e+01 4.84982e+01 -9.09329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46163e+04 -1.53401e+04 -1.25390e+05 3.15484e+04 -9.38420e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 -1.71762e+00 2.02919e-04 DD step 33889499 load imb.: force 20.9% Step Time Lambda 33889500 677790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90453e+03 1.24572e+04 3.38228e+01 6.60910e+01 -9.05953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48299e+04 -1.53534e+04 -1.25317e+05 3.17278e+04 -9.35893e+04 Temperature Pressure (bar) Constr. rmsd 3.03492e+02 -4.22343e+01 2.10802e-04 DD step 33889999 load imb.: force 16.2% Step Time Lambda 33890000 677800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00007e+03 1.21608e+04 2.45139e+01 5.15745e+01 -9.04023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49500e+04 -1.52272e+04 -1.25343e+05 3.14552e+04 -9.38874e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 -8.27455e+00 2.01545e-04 DD step 33890499 load imb.: force 26.1% Step Time Lambda 33890500 677810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97909e+03 1.20945e+04 3.29045e+01 5.55635e+01 -9.16272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37178e+04 -1.51756e+04 -1.25359e+05 3.12379e+04 -9.41208e+04 Temperature Pressure (bar) Constr. rmsd 2.98806e+02 -1.58449e+01 1.86135e-04 DD step 33890999 load imb.: force 22.5% Step Time Lambda 33891000 677820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95018e+03 1.23045e+04 2.99444e+01 4.05298e+01 -9.11087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46514e+04 -1.52090e+04 -1.25644e+05 3.13361e+04 -9.43080e+04 Temperature Pressure (bar) Constr. rmsd 2.99745e+02 -3.17232e+01 1.94692e-04 DD step 33891499 load imb.: force 18.7% Step Time Lambda 33891500 677830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02072e+03 1.22498e+04 2.82456e+01 4.97617e+01 -9.13578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48276e+04 -1.52098e+04 -1.26047e+05 3.13451e+04 -9.47015e+04 Temperature Pressure (bar) Constr. rmsd 2.99831e+02 7.35130e+00 1.95805e-04 DD step 33891999 load imb.: force 19.7% Step Time Lambda 33892000 677840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97125e+03 1.22105e+04 3.00539e+01 7.12575e+01 -9.07791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49658e+04 -1.51599e+04 -1.25622e+05 3.15907e+04 -9.40310e+04 Temperature Pressure (bar) Constr. rmsd 3.02180e+02 -1.55880e+01 2.01218e-04 DD step 33892499 load imb.: force 20.2% Step Time Lambda 33892500 677850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12508e+03 1.24653e+04 4.06633e+01 5.95435e+01 -9.12910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46868e+04 -1.52741e+04 -1.25561e+05 3.17603e+04 -9.38011e+04 Temperature Pressure (bar) Constr. rmsd 3.03802e+02 -2.71480e+01 1.97572e-04 DD step 33892999 load imb.: force 20.4% Step Time Lambda 33893000 677860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02969e+03 1.23901e+04 3.67851e+01 7.46767e+01 -9.06385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50864e+04 -1.52410e+04 -1.25435e+05 3.16241e+04 -9.38105e+04 Temperature Pressure (bar) Constr. rmsd 3.02500e+02 8.85486e+01 1.95871e-04 DD step 33893499 load imb.: force 19.7% Step Time Lambda 33893500 677870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08069e+03 1.24596e+04 2.16861e+01 6.47295e+01 -9.07552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47988e+04 -1.52329e+04 -1.25160e+05 3.13978e+04 -9.37624e+04 Temperature Pressure (bar) Constr. rmsd 3.00335e+02 -5.41492e+01 1.93849e-04 DD step 33893999 load imb.: force 20.5% Step Time Lambda 33894000 677880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16326e+03 1.23969e+04 5.33176e+01 6.34141e+01 -9.12789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45985e+04 -1.52437e+04 -1.25444e+05 3.14483e+04 -9.39958e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 5.15617e+01 1.99217e-04 DD step 33894499 load imb.: force 20.0% Step Time Lambda 33894500 677890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10082e+03 1.22816e+04 4.14407e+01 3.63538e+01 -9.11336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50226e+04 -1.53260e+04 -1.26022e+05 3.15308e+04 -9.44912e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 1.63455e+01 2.02575e-04 DD step 33894999 load imb.: force 23.8% Step Time Lambda 33895000 677900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18880e+03 1.24955e+04 3.89400e+01 6.55836e+01 -9.10056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55657e+04 -1.53731e+04 -1.26156e+05 3.12240e+04 -9.49315e+04 Temperature Pressure (bar) Constr. rmsd 2.98673e+02 -1.03130e+01 2.03531e-04 DD step 33895499 load imb.: force 19.2% Step Time Lambda 33895500 677910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01623e+03 1.23602e+04 3.78793e+01 5.55092e+01 -9.11731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56993e+04 -1.53206e+04 -1.26723e+05 3.13173e+04 -9.54060e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 2.05355e+01 1.99140e-04 DD step 33895999 load imb.: force 18.7% Step Time Lambda 33896000 677920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25925e+03 1.24009e+04 4.39216e+01 6.44336e+01 -9.09961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53021e+04 -1.52572e+04 -1.25787e+05 3.10890e+04 -9.46979e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 6.82461e+01 1.94076e-04 DD step 33896499 load imb.: force 19.6% Step Time Lambda 33896500 677930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03764e+03 1.22167e+04 4.66712e+01 5.95830e+01 -9.09316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49811e+04 -1.51579e+04 -1.25710e+05 3.09084e+04 -9.48016e+04 Temperature Pressure (bar) Constr. rmsd 2.95654e+02 -1.59700e+01 1.93841e-04 DD step 33896999 load imb.: force 20.0% Step Time Lambda 33897000 677940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85213e+03 1.22275e+04 2.93347e+01 5.25228e+01 -9.10777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46490e+04 -1.51310e+04 -1.25696e+05 3.11110e+04 -9.45852e+04 Temperature Pressure (bar) Constr. rmsd 2.97592e+02 -4.82258e+01 2.00809e-04 DD step 33897499 load imb.: force 20.0% Step Time Lambda 33897500 677950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82340e+03 1.23226e+04 3.78675e+01 6.26916e+01 -9.12612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48680e+04 -1.51624e+04 -1.26045e+05 3.15383e+04 -9.45068e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 -6.40705e+01 1.96755e-04 DD step 33897999 load imb.: force 18.7% Step Time Lambda 33898000 677960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99783e+03 1.22908e+04 4.57673e+01 7.84940e+01 -9.13515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46039e+04 -1.51724e+04 -1.25715e+05 3.10818e+04 -9.46331e+04 Temperature Pressure (bar) Constr. rmsd 2.97312e+02 -2.86697e+01 1.92154e-04 DD step 33898499 load imb.: force 20.3% Step Time Lambda 33898500 677970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12688e+03 1.22935e+04 3.20322e+01 7.93070e+01 -9.07929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44531e+04 -1.52337e+04 -1.24948e+05 3.15234e+04 -9.34245e+04 Temperature Pressure (bar) Constr. rmsd 3.01537e+02 -4.75185e+01 2.08286e-04 DD step 33898999 load imb.: force 21.7% Step Time Lambda 33899000 677980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09589e+03 1.23030e+04 4.25040e+01 5.17207e+01 -9.11876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55542e+04 -1.53907e+04 -1.26639e+05 3.15631e+04 -9.50762e+04 Temperature Pressure (bar) Constr. rmsd 3.01917e+02 1.52951e+01 2.09401e-04 DD step 33899499 load imb.: force 20.0% Step Time Lambda 33899500 677990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09661e+03 1.21282e+04 4.21685e+01 7.84990e+01 -9.12004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42512e+04 -1.50906e+04 -1.25197e+05 3.16528e+04 -9.35440e+04 Temperature Pressure (bar) Constr. rmsd 3.02775e+02 7.16342e+01 2.00189e-04 DD step 33899999 load imb.: force 17.9% Step Time Lambda 33900000 678000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24868e+03 1.22487e+04 4.23691e+01 6.61068e+01 -9.09958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39577e+04 -1.52250e+04 -1.24573e+05 3.17742e+04 -9.27984e+04 Temperature Pressure (bar) Constr. rmsd 3.03936e+02 1.96661e+01 2.00958e-04 DD step 33900499 load imb.: force 20.4% Step Time Lambda 33900500 678010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07628e+03 1.22644e+04 3.32859e+01 4.31801e+01 -9.12039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50784e+04 -1.53498e+04 -1.26215e+05 3.14972e+04 -9.47178e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 2.17037e+01 1.96492e-04 DD step 33900999 load imb.: force 20.4% Step Time Lambda 33901000 678020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14255e+03 1.23274e+04 4.42865e+01 7.02483e+01 -9.16209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45537e+04 -1.52010e+04 -1.25791e+05 3.08806e+04 -9.49106e+04 Temperature Pressure (bar) Constr. rmsd 2.95388e+02 -6.37796e+01 1.89723e-04 DD step 33901499 load imb.: force 18.8% Step Time Lambda 33901500 678030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14022e+03 1.21067e+04 3.48238e+01 7.88167e+01 -9.10559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50900e+04 -1.53011e+04 -1.26086e+05 3.11811e+04 -9.49053e+04 Temperature Pressure (bar) Constr. rmsd 2.98263e+02 1.07151e+02 1.89354e-04 DD step 33901999 load imb.: force 19.2% Step Time Lambda 33902000 678040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97105e+03 1.21776e+04 3.38619e+01 5.97147e+01 -9.09116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49536e+04 -1.53003e+04 -1.25923e+05 3.16072e+04 -9.43160e+04 Temperature Pressure (bar) Constr. rmsd 3.02339e+02 -1.94491e+01 2.00167e-04 DD step 33902499 load imb.: force 19.0% Step Time Lambda 33902500 678050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11311e+03 1.23992e+04 2.30143e+01 6.66959e+01 -9.10707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47068e+04 -1.53642e+04 -1.25540e+05 3.13332e+04 -9.42064e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 -2.70090e+01 2.05456e-04 DD step 33902999 load imb.: force 20.6% Step Time Lambda 33903000 678060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98481e+03 1.24690e+04 3.93178e+01 4.94722e+01 -9.05309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53443e+04 -1.51796e+04 -1.25512e+05 3.13662e+04 -9.41460e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 5.22693e+01 1.97428e-04 DD step 33903499 load imb.: force 20.3% Step Time Lambda 33903500 678070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97005e+03 1.23612e+04 4.46680e+01 5.45606e+01 -9.11035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51796e+04 -1.53523e+04 -1.26205e+05 3.10789e+04 -9.51259e+04 Temperature Pressure (bar) Constr. rmsd 2.97285e+02 1.09616e+01 1.91562e-04 DD step 33903999 load imb.: force 22.2% Step Time Lambda 33904000 678080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02180e+03 1.22696e+04 3.00012e+01 6.32226e+01 -9.07285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51150e+04 -1.51532e+04 -1.25612e+05 3.20946e+04 -9.35175e+04 Temperature Pressure (bar) Constr. rmsd 3.07000e+02 -1.00083e+02 1.94892e-04 DD step 33904499 load imb.: force 20.9% Step Time Lambda 33904500 678090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12027e+03 1.23277e+04 3.10638e+01 6.87118e+01 -9.10919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43786e+04 -1.52952e+04 -1.25218e+05 3.15751e+04 -9.36428e+04 Temperature Pressure (bar) Constr. rmsd 3.02032e+02 -2.37417e+01 1.96496e-04 DD step 33904999 load imb.: force 19.7% Step Time Lambda 33905000 678100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89492e+03 1.22451e+04 3.88778e+01 7.66939e+01 -9.09579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52180e+04 -1.53058e+04 -1.26226e+05 3.14254e+04 -9.48007e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 -4.11991e+01 1.97910e-04 DD step 33905499 load imb.: force 22.3% Step Time Lambda 33905500 678110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96627e+03 1.23073e+04 5.89794e+01 4.92003e+01 -9.10889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47025e+04 -1.53094e+04 -1.25719e+05 3.15741e+04 -9.41449e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 -4.22315e+01 2.04630e-04 DD step 33905999 load imb.: force 19.5% Step Time Lambda 33906000 678120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09067e+03 1.22666e+04 2.63593e+01 5.24719e+01 -9.11091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46968e+04 -1.52230e+04 -1.25593e+05 3.16593e+04 -9.39335e+04 Temperature Pressure (bar) Constr. rmsd 3.02836e+02 -6.57683e+01 1.82175e-04 DD step 33906499 load imb.: force 19.3% Step Time Lambda 33906500 678130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02712e+03 1.24052e+04 3.93412e+01 6.36908e+01 -9.08023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50106e+04 -1.53750e+04 -1.25653e+05 3.13413e+04 -9.43112e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 3.48886e+01 2.02638e-04 DD step 33906999 load imb.: force 17.2% Step Time Lambda 33907000 678140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06019e+03 1.22433e+04 2.94329e+01 7.39269e+01 -9.04997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52039e+04 -1.52416e+04 -1.25538e+05 3.12799e+04 -9.42585e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 -8.69136e+00 1.97953e-04 DD step 33907499 load imb.: force 18.4% Step Time Lambda 33907500 678150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96451e+03 1.21545e+04 5.50327e+01 7.90284e+01 -9.11097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47912e+04 -1.51803e+04 -1.25828e+05 3.13054e+04 -9.45227e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 -1.22100e+01 1.97431e-04 DD step 33907999 load imb.: force 20.2% Step Time Lambda 33908000 678160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05407e+03 1.22121e+04 3.59163e+01 5.29832e+01 -9.08989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41901e+04 -1.52479e+04 -1.24982e+05 3.08223e+04 -9.41596e+04 Temperature Pressure (bar) Constr. rmsd 2.94830e+02 -4.06931e+01 2.00296e-04 DD step 33908499 load imb.: force 20.0% Step Time Lambda 33908500 678170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00854e+03 1.24029e+04 3.42523e+01 5.17561e+01 -9.09644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58118e+04 -1.52983e+04 -1.26577e+05 3.12460e+04 -9.53309e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 -2.27241e+01 2.08438e-04 DD step 33908999 load imb.: force 19.5% Step Time Lambda 33909000 678180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96108e+03 1.23257e+04 3.67500e+01 5.19958e+01 -9.12061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49267e+04 -1.52573e+04 -1.26015e+05 3.15507e+04 -9.44638e+04 Temperature Pressure (bar) Constr. rmsd 3.01798e+02 -2.13590e+00 1.93567e-04 DD step 33909499 load imb.: force 17.8% Step Time Lambda 33909500 678190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93448e+03 1.22498e+04 4.19343e+01 6.13680e+01 -9.13251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49080e+04 -1.51485e+04 -1.26094e+05 3.11163e+04 -9.49777e+04 Temperature Pressure (bar) Constr. rmsd 2.97643e+02 -2.80206e+01 1.86604e-04 DD step 33909999 load imb.: force 18.3% Step Time Lambda 33910000 678200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04200e+03 1.23442e+04 4.24850e+01 7.44190e+01 -9.06720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52428e+04 -1.52768e+04 -1.25688e+05 3.14099e+04 -9.42786e+04 Temperature Pressure (bar) Constr. rmsd 3.00451e+02 -5.05956e+01 1.86749e-04 DD step 33910499 load imb.: force 20.8% Step Time Lambda 33910500 678210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06871e+03 1.24226e+04 5.77541e+01 4.63789e+01 -9.13577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50002e+04 -1.53430e+04 -1.26105e+05 3.11097e+04 -9.49958e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 -5.25647e+01 2.01890e-04 DD step 33910999 load imb.: force 15.9% Step Time Lambda 33911000 678220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05445e+03 1.24357e+04 4.35041e+01 7.73533e+01 -9.09618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51584e+04 -1.53235e+04 -1.25833e+05 3.16812e+04 -9.41515e+04 Temperature Pressure (bar) Constr. rmsd 3.03046e+02 8.99667e+01 2.00456e-04 DD step 33911499 load imb.: force 20.6% Step Time Lambda 33911500 678230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24125e+03 1.22858e+04 5.71742e+01 6.19865e+01 -9.13287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52977e+04 -1.52986e+04 -1.26279e+05 3.11722e+04 -9.51067e+04 Temperature Pressure (bar) Constr. rmsd 2.98178e+02 -7.11831e+01 2.12678e-04 DD step 33911999 load imb.: force 18.5% Step Time Lambda 33912000 678240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81048e+03 1.23488e+04 5.56875e+01 5.36630e+01 -9.04200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49317e+04 -1.52954e+04 -1.25379e+05 3.10412e+04 -9.43373e+04 Temperature Pressure (bar) Constr. rmsd 2.96924e+02 3.12082e+01 1.96982e-04 DD step 33912499 load imb.: force 20.7% Step Time Lambda 33912500 678250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86338e+03 1.24228e+04 3.04092e+01 9.05284e+01 -9.12905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46783e+04 -1.52698e+04 -1.25832e+05 3.11293e+04 -9.47022e+04 Temperature Pressure (bar) Constr. rmsd 2.97767e+02 -2.24965e+01 1.86395e-04 DD step 33912999 load imb.: force 15.6% Step Time Lambda 33913000 678260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06328e+03 1.22770e+04 3.85430e+01 5.89808e+01 -9.07877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52372e+04 -1.52002e+04 -1.25787e+05 3.10313e+04 -9.47559e+04 Temperature Pressure (bar) Constr. rmsd 2.96830e+02 -3.90692e+01 1.92630e-04 DD step 33913499 load imb.: force 20.6% Step Time Lambda 33913500 678270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11552e+03 1.23795e+04 4.72292e+01 4.03555e+01 -9.10705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47594e+04 -1.52843e+04 -1.25532e+05 3.12215e+04 -9.43100e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 2.92827e+01 2.02005e-04 DD step 33913999 load imb.: force 24.0% Step Time Lambda 33914000 678280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15127e+03 1.22246e+04 5.94741e+01 6.09960e+01 -9.10058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50915e+04 -1.52553e+04 -1.25856e+05 3.11597e+04 -9.46966e+04 Temperature Pressure (bar) Constr. rmsd 2.98058e+02 3.82815e+01 1.84407e-04 DD step 33914499 load imb.: force 18.5% Step Time Lambda 33914500 678290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10418e+03 1.23109e+04 5.29427e+01 5.43466e+01 -9.06087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53004e+04 -1.54158e+04 -1.25803e+05 3.13452e+04 -9.44574e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 -3.42360e+01 2.06748e-04 DD step 33914999 load imb.: force 18.9% Step Time Lambda 33915000 678300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01576e+03 1.22617e+04 4.11014e+01 7.93781e+01 -9.07342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45606e+04 -1.51768e+04 -1.25074e+05 3.11979e+04 -9.38759e+04 Temperature Pressure (bar) Constr. rmsd 2.98423e+02 5.59580e+01 1.95671e-04 DD step 33915499 load imb.: force 21.0% Step Time Lambda 33915500 678310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03474e+03 1.22547e+04 4.15507e+01 6.38849e+01 -9.09712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43479e+04 -1.51511e+04 -1.25075e+05 3.13078e+04 -9.37675e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 -8.52163e+00 1.92720e-04 DD step 33915999 load imb.: force 20.5% Step Time Lambda 33916000 678320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07494e+03 1.20583e+04 3.14648e+01 5.60987e+01 -9.12013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48410e+04 -1.51093e+04 -1.25931e+05 3.11082e+04 -9.48226e+04 Temperature Pressure (bar) Constr. rmsd 2.97565e+02 6.01726e+01 1.89050e-04 DD step 33916499 load imb.: force 18.4% Step Time Lambda 33916500 678330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21079e+03 1.22240e+04 2.84136e+01 5.48849e+01 -9.07250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54518e+04 -1.53803e+04 -1.26039e+05 3.14014e+04 -9.46377e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 4.22948e+01 1.94116e-04 DD step 33916999 load imb.: force 22.7% Step Time Lambda 33917000 678340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99893e+03 1.26122e+04 2.50978e+01 5.68908e+01 -9.12507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49371e+04 -1.54054e+04 -1.25900e+05 3.10165e+04 -9.48835e+04 Temperature Pressure (bar) Constr. rmsd 2.96688e+02 -1.58177e+01 1.85876e-04 DD step 33917499 load imb.: force 17.6% Step Time Lambda 33917500 678350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29526e+03 1.22453e+04 2.01324e+01 6.65051e+01 -9.13325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44427e+04 -1.51854e+04 -1.25333e+05 3.10148e+04 -9.43187e+04 Temperature Pressure (bar) Constr. rmsd 2.96671e+02 6.58811e+01 1.90696e-04 DD step 33917999 load imb.: force 22.7% Step Time Lambda 33918000 678360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08481e+03 1.22893e+04 3.69990e+01 5.81223e+01 -9.09198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47631e+04 -1.53298e+04 -1.25543e+05 3.10576e+04 -9.44858e+04 Temperature Pressure (bar) Constr. rmsd 2.97081e+02 -6.21090e+01 1.78832e-04 DD step 33918499 load imb.: force 20.1% Step Time Lambda 33918500 678370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89349e+03 1.21936e+04 3.02451e+01 5.44104e+01 -9.06215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50527e+04 -1.52004e+04 -1.25703e+05 3.13728e+04 -9.43300e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 -3.78919e+01 1.90176e-04 DD step 33918999 load imb.: force 18.3% Step Time Lambda 33919000 678380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21591e+03 1.22066e+04 4.06413e+01 6.80222e+01 -9.16315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43977e+04 -1.52086e+04 -1.25707e+05 3.12679e+04 -9.44387e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 -2.25511e+01 1.96843e-04 DD step 33919499 load imb.: force 18.2% Step Time Lambda 33919500 678390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01731e+03 1.21655e+04 2.76070e+01 8.84080e+01 -9.16420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45966e+04 -1.52063e+04 -1.26146e+05 3.11509e+04 -9.49951e+04 Temperature Pressure (bar) Constr. rmsd 2.97973e+02 8.15679e+00 2.02695e-04 DD step 33919999 load imb.: force 18.4% Step Time Lambda 33920000 678400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96944e+03 1.22771e+04 3.25179e+01 4.83784e+01 -9.08927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48852e+04 -1.53105e+04 -1.25761e+05 3.12448e+04 -9.45162e+04 Temperature Pressure (bar) Constr. rmsd 2.98871e+02 -5.22324e+01 1.97710e-04 DD step 33920499 load imb.: force 18.4% Step Time Lambda 33920500 678410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04652e+03 1.22234e+04 2.80484e+01 6.13460e+01 -9.07297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48990e+04 -1.51890e+04 -1.25458e+05 3.11164e+04 -9.43420e+04 Temperature Pressure (bar) Constr. rmsd 2.97644e+02 3.63605e+01 1.85906e-04 DD step 33920999 load imb.: force 20.9% Step Time Lambda 33921000 678420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00046e+03 1.23996e+04 4.04233e+01 5.19638e+01 -9.12253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48952e+04 -1.53091e+04 -1.25937e+05 3.14338e+04 -9.45034e+04 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 8.46584e+01 1.93907e-04 DD step 33921499 load imb.: force 17.7% Step Time Lambda 33921500 678430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87509e+03 1.22190e+04 3.81618e+01 5.68223e+01 -9.06857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49285e+04 -1.51814e+04 -1.25606e+05 3.16981e+04 -9.39084e+04 Temperature Pressure (bar) Constr. rmsd 3.03208e+02 3.86204e+01 2.04788e-04 DD step 33921999 load imb.: force 19.3% Step Time Lambda 33922000 678440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20476e+03 1.21590e+04 3.85777e+01 5.20548e+01 -9.09363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48424e+04 -1.51684e+04 -1.25493e+05 3.13584e+04 -9.41342e+04 Temperature Pressure (bar) Constr. rmsd 2.99958e+02 -3.60291e-02 1.98640e-04 DD step 33922499 load imb.: force 18.2% Step Time Lambda 33922500 678450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09511e+03 1.23016e+04 2.59675e+01 7.62961e+01 -9.09602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48264e+04 -1.51954e+04 -1.25483e+05 3.12524e+04 -9.42306e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 7.55718e+01 1.96345e-04 DD step 33922999 load imb.: force 19.7% Step Time Lambda 33923000 678460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80483e+03 1.22197e+04 1.48110e+01 5.89665e+01 -9.07704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43897e+04 -1.49596e+04 -1.25021e+05 3.14937e+04 -9.35277e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 6.85696e+01 1.94462e-04 DD step 33923499 load imb.: force 17.7% Step Time Lambda 33923500 678470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01758e+03 1.22754e+04 4.81009e+01 5.74359e+01 -9.06283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41570e+04 -1.50772e+04 -1.24464e+05 3.14112e+04 -9.30528e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 -3.64354e+01 1.91961e-04 DD step 33923999 load imb.: force 20.0% Step Time Lambda 33924000 678480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15029e+03 1.20681e+04 3.98439e+01 4.27330e+01 -9.13206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39817e+04 -1.51250e+04 -1.25126e+05 3.10678e+04 -9.40586e+04 Temperature Pressure (bar) Constr. rmsd 2.97178e+02 9.40981e+00 1.79924e-04 DD step 33924499 load imb.: force 20.6% Step Time Lambda 33924500 678490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00935e+03 1.23433e+04 3.34562e+01 3.28939e+01 -9.10447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50500e+04 -1.54628e+04 -1.26138e+05 3.10247e+04 -9.51138e+04 Temperature Pressure (bar) Constr. rmsd 2.96766e+02 -4.99395e+01 1.99338e-04 DD step 33924999 load imb.: force 22.0% Step Time Lambda 33925000 678500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04493e+03 1.24275e+04 2.96720e+01 7.60515e+01 -9.12307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49239e+04 -1.52792e+04 -1.25856e+05 3.12290e+04 -9.46266e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 9.52486e+00 1.97130e-04 DD step 33925499 load imb.: force 20.9% Step Time Lambda 33925500 678510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06619e+03 1.22444e+04 2.52062e+01 7.64536e+01 -9.11634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47677e+04 -1.52709e+04 -1.25790e+05 3.11968e+04 -9.45929e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 1.57210e+02 1.97025e-04 DD step 33925999 load imb.: force 18.2% Step Time Lambda 33926000 678520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95965e+03 1.22186e+04 3.08940e+01 4.98598e+01 -9.12683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44638e+04 -1.52647e+04 -1.25738e+05 3.11954e+04 -9.45425e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 -4.21002e+01 1.94743e-04 DD step 33926499 load imb.: force 22.2% Step Time Lambda 33926500 678530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12111e+03 1.22455e+04 2.58710e+01 6.57325e+01 -9.12072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52318e+04 -1.52536e+04 -1.26234e+05 3.13869e+04 -9.48474e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 -3.07982e+01 1.93349e-04 DD step 33926999 load imb.: force 17.1% Step Time Lambda 33927000 678540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28483e+03 1.21533e+04 2.78375e+01 6.13257e+01 -9.14979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48466e+04 -1.52081e+04 -1.26025e+05 3.15575e+04 -9.44676e+04 Temperature Pressure (bar) Constr. rmsd 3.01863e+02 8.14568e+01 2.00182e-04 DD step 33927499 load imb.: force 23.6% Step Time Lambda 33927500 678550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01633e+03 1.21824e+04 4.31398e+01 7.56827e+01 -9.12172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46670e+04 -1.51902e+04 -1.25757e+05 3.17123e+04 -9.40446e+04 Temperature Pressure (bar) Constr. rmsd 3.03344e+02 8.65230e+01 2.01125e-04 DD step 33927999 load imb.: force 19.9% Step Time Lambda 33928000 678560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88468e+03 1.21750e+04 4.67857e+01 6.65222e+01 -9.08721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49687e+04 -1.52510e+04 -1.25919e+05 3.14028e+04 -9.45160e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 -5.31938e+01 1.94944e-04 DD step 33928499 load imb.: force 22.8% Step Time Lambda 33928500 678570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03763e+03 1.21178e+04 2.69344e+01 5.70467e+01 -9.13805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52516e+04 -1.52331e+04 -1.26626e+05 3.14570e+04 -9.51688e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 -6.17137e+00 1.94659e-04 DD step 33928999 load imb.: force 24.2% Step Time Lambda 33929000 678580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02785e+03 1.21722e+04 3.71448e+01 6.80272e+01 -9.12243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53394e+04 -1.53388e+04 -1.26597e+05 3.13073e+04 -9.52900e+04 Temperature Pressure (bar) Constr. rmsd 2.99470e+02 8.16881e+01 1.90654e-04 DD step 33929499 load imb.: force 17.8% Step Time Lambda 33929500 678590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01675e+03 1.19418e+04 3.14464e+01 6.85631e+01 -9.09893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42566e+04 -1.51701e+04 -1.25357e+05 3.14882e+04 -9.38693e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 -2.17635e+01 1.91968e-04 DD step 33929999 load imb.: force 17.8% Step Time Lambda 33930000 678600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98825e+03 1.22419e+04 2.88498e+01 5.50411e+01 -9.17913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41559e+04 -1.52447e+04 -1.25878e+05 3.15126e+04 -9.43653e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 6.23023e+00 2.13228e-04 DD step 33930499 load imb.: force 19.0% Step Time Lambda 33930500 678610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93091e+03 1.21478e+04 3.04253e+01 6.25829e+01 -9.09910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47366e+04 -1.52127e+04 -1.25769e+05 3.14264e+04 -9.43421e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 5.89573e+01 1.92796e-04 DD step 33930999 load imb.: force 20.5% Step Time Lambda 33931000 678620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27881e+03 1.24157e+04 3.04584e+01 5.02216e+01 -9.15240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45046e+04 -1.53808e+04 -1.25634e+05 3.13314e+04 -9.43026e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -1.80626e+01 1.97715e-04 DD step 33931499 load imb.: force 22.3% Step Time Lambda 33931500 678630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32279e+03 1.21904e+04 3.85194e+01 5.64993e+01 -9.11008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45440e+04 -1.52262e+04 -1.25263e+05 3.19147e+04 -9.33482e+04 Temperature Pressure (bar) Constr. rmsd 3.05279e+02 9.09317e-01 2.03178e-04 DD step 33931999 load imb.: force 19.8% Step Time Lambda 33932000 678640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24022e+03 1.22428e+04 2.49945e+01 4.90099e+01 -9.12929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47338e+04 -1.52247e+04 -1.25694e+05 3.07445e+04 -9.49499e+04 Temperature Pressure (bar) Constr. rmsd 2.94086e+02 3.30513e+01 1.88164e-04 DD step 33932499 load imb.: force 20.4% Step Time Lambda 33932500 678650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96474e+03 1.23215e+04 4.16156e+01 6.46183e+01 -9.06906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46095e+04 -1.52100e+04 -1.25118e+05 3.16097e+04 -9.35079e+04 Temperature Pressure (bar) Constr. rmsd 3.02362e+02 -3.07266e+01 1.83290e-04 DD step 33932999 load imb.: force 20.0% Step Time Lambda 33933000 678660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16240e+03 1.22739e+04 4.24722e+01 6.82105e+01 -9.09411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51925e+04 -1.53537e+04 -1.25940e+05 3.12656e+04 -9.46746e+04 Temperature Pressure (bar) Constr. rmsd 2.99071e+02 3.41186e+01 1.98957e-04 DD step 33933499 load imb.: force 18.3% Step Time Lambda 33933500 678670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14311e+03 1.22177e+04 6.59044e+01 8.28060e+01 -9.14755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48879e+04 -1.51414e+04 -1.25995e+05 3.13124e+04 -9.46829e+04 Temperature Pressure (bar) Constr. rmsd 2.99518e+02 -2.02973e+01 1.93970e-04 DD step 33933999 load imb.: force 17.5% Step Time Lambda 33934000 678680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09739e+03 1.20861e+04 4.48557e+01 6.90658e+01 -9.10079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46979e+04 -1.51719e+04 -1.25580e+05 3.13048e+04 -9.42755e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 -6.99376e+01 1.91930e-04 DD step 33934499 load imb.: force 18.4% Step Time Lambda 33934500 678690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07295e+03 1.22521e+04 1.97676e+01 6.62490e+01 -9.13850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50038e+04 -1.52248e+04 -1.26203e+05 3.14025e+04 -9.48001e+04 Temperature Pressure (bar) Constr. rmsd 3.00380e+02 -3.89384e+01 2.00614e-04 DD step 33934999 load imb.: force 18.0% Step Time Lambda 33935000 678700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15872e+03 1.22745e+04 4.84697e+01 7.03740e+01 -9.10699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44990e+04 -1.52628e+04 -1.25280e+05 3.16058e+04 -9.36738e+04 Temperature Pressure (bar) Constr. rmsd 3.02325e+02 1.91703e+01 1.91783e-04 DD step 33935499 load imb.: force 19.2% Step Time Lambda 33935500 678710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07849e+03 1.22022e+04 2.93736e+01 3.74204e+01 -9.13865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46499e+04 -1.51759e+04 -1.25865e+05 3.13204e+04 -9.45445e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 6.07429e+01 1.95256e-04 DD step 33935999 load imb.: force 20.3% Step Time Lambda 33936000 678720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13746e+03 1.24759e+04 5.07424e+01 8.01413e+01 -9.15659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48861e+04 -1.55298e+04 -1.26238e+05 3.17292e+04 -9.45084e+04 Temperature Pressure (bar) Constr. rmsd 3.03505e+02 -5.56280e+01 2.02435e-04 DD step 33936499 load imb.: force 27.6% Step Time Lambda 33936500 678730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02532e+03 1.21891e+04 4.29699e+01 5.14341e+01 -9.12014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50493e+04 -1.52159e+04 -1.26158e+05 3.13220e+04 -9.48357e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 -1.47323e+00 2.08923e-04 DD step 33936999 load imb.: force 18.8% Step Time Lambda 33937000 678740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08492e+03 1.22793e+04 3.38744e+01 6.27110e+01 -9.15086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49302e+04 -1.52931e+04 -1.26271e+05 3.15153e+04 -9.47558e+04 Temperature Pressure (bar) Constr. rmsd 3.01459e+02 -5.58924e+01 1.93012e-04 DD step 33937499 load imb.: force 17.5% Step Time Lambda 33937500 678750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13399e+03 1.21991e+04 2.50067e+01 6.70788e+01 -9.10630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53147e+04 -1.52597e+04 -1.26212e+05 3.13090e+04 -9.49033e+04 Temperature Pressure (bar) Constr. rmsd 2.99486e+02 2.07992e+01 2.00586e-04 DD step 33937999 load imb.: force 15.7% Step Time Lambda 33938000 678760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07930e+03 1.22618e+04 2.16253e+01 8.99015e+01 -9.13253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45016e+04 -1.52436e+04 -1.25618e+05 3.10544e+04 -9.45635e+04 Temperature Pressure (bar) Constr. rmsd 2.97051e+02 3.05633e+01 2.03306e-04 DD step 33938499 load imb.: force 19.3% Step Time Lambda 33938500 678770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94046e+03 1.21492e+04 5.09056e+01 5.37646e+01 -9.10844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51676e+04 -1.52012e+04 -1.26259e+05 3.14400e+04 -9.48189e+04 Temperature Pressure (bar) Constr. rmsd 3.00739e+02 -1.52912e+01 1.91406e-04 DD step 33938999 load imb.: force 17.2% Step Time Lambda 33939000 678780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06654e+03 1.20285e+04 3.74761e+01 6.08507e+01 -9.12838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45844e+04 -1.52560e+04 -1.25931e+05 3.16173e+04 -9.43136e+04 Temperature Pressure (bar) Constr. rmsd 3.02435e+02 -1.31069e+01 2.08112e-04 DD step 33939499 load imb.: force 18.6% Step Time Lambda 33939500 678790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97149e+03 1.20906e+04 3.84479e+01 5.44804e+01 -9.14746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46508e+04 -1.51383e+04 -1.26109e+05 3.17477e+04 -9.43610e+04 Temperature Pressure (bar) Constr. rmsd 3.03682e+02 8.59060e+01 2.02163e-04 DD step 33939999 load imb.: force 18.4% Step Time Lambda 33940000 678800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80499e+03 1.23805e+04 4.04802e+01 7.12288e+01 -9.07120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46425e+04 -1.51952e+04 -1.25253e+05 3.20017e+04 -9.32508e+04 Temperature Pressure (bar) Constr. rmsd 3.06112e+02 1.22240e+00 2.09748e-04 DD step 33940499 load imb.: force 19.6% Step Time Lambda 33940500 678810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05544e+03 1.21516e+04 4.22368e+01 6.59746e+01 -9.17196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42467e+04 -1.52221e+04 -1.25873e+05 3.14657e+04 -9.44075e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 -2.54680e+01 1.85675e-04 DD step 33940999 load imb.: force 17.3% Step Time Lambda 33941000 678820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11972e+03 1.21410e+04 5.32153e+01 3.56827e+01 -9.13932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48449e+04 -1.51342e+04 -1.26023e+05 3.13754e+04 -9.46473e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 2.89256e+01 1.94755e-04 DD step 33941499 load imb.: force 22.6% Step Time Lambda 33941500 678830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11770e+03 1.21699e+04 5.20509e+01 5.19606e+01 -9.16611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45717e+04 -1.51575e+04 -1.25999e+05 3.12848e+04 -9.47139e+04 Temperature Pressure (bar) Constr. rmsd 2.99254e+02 -4.30756e+01 2.06400e-04 DD step 33941999 load imb.: force 19.0% Step Time Lambda 33942000 678840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08535e+03 1.23373e+04 3.51325e+01 6.72890e+01 -9.11109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53039e+04 -1.53364e+04 -1.26226e+05 3.15946e+04 -9.46316e+04 Temperature Pressure (bar) Constr. rmsd 3.02218e+02 2.56057e+00 1.97663e-04 DD step 33942499 load imb.: force 18.0% Step Time Lambda 33942500 678850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09944e+03 1.22631e+04 3.47304e+01 5.62552e+01 -9.14323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54422e+04 -1.52120e+04 -1.26633e+05 3.11509e+04 -9.54821e+04 Temperature Pressure (bar) Constr. rmsd 2.97974e+02 -8.68763e+00 1.88583e-04 DD step 33942999 load imb.: force 22.8% Step Time Lambda 33943000 678860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29502e+03 1.21690e+04 2.34592e+01 6.86990e+01 -9.09669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51131e+04 -1.51746e+04 -1.25698e+05 3.13840e+04 -9.43144e+04 Temperature Pressure (bar) Constr. rmsd 3.00203e+02 6.12037e+01 1.97865e-04 DD step 33943499 load imb.: force 26.8% Step Time Lambda 33943500 678870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04391e+03 1.21351e+04 3.40559e+01 4.88137e+01 -9.10712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47417e+04 -1.51395e+04 -1.25690e+05 3.15343e+04 -9.41561e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 5.85927e+01 2.00935e-04 DD step 33943999 load imb.: force 22.2% Step Time Lambda 33944000 678880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78755e+03 1.23313e+04 2.78316e+01 5.83179e+01 -9.08818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48570e+04 -1.53418e+04 -1.25876e+05 3.13880e+04 -9.44876e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 1.05442e+01 1.94988e-04 DD step 33944499 load imb.: force 19.0% Step Time Lambda 33944500 678890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08492e+03 1.20231e+04 3.88001e+01 4.61028e+01 -9.18013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40855e+04 -1.51519e+04 -1.25846e+05 3.10866e+04 -9.47591e+04 Temperature Pressure (bar) Constr. rmsd 2.97359e+02 6.30808e+01 2.13396e-04 DD step 33944999 load imb.: force 21.4% Step Time Lambda 33945000 678900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86121e+03 1.22688e+04 2.00365e+01 4.46751e+01 -9.10337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46177e+04 -1.52361e+04 -1.25693e+05 3.17896e+04 -9.39033e+04 Temperature Pressure (bar) Constr. rmsd 3.04083e+02 -1.49342e+01 2.02980e-04 DD step 33945499 load imb.: force 21.4% Step Time Lambda 33945500 678910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19674e+03 1.22368e+04 2.67605e+01 3.88712e+01 -9.14433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49424e+04 -1.52890e+04 -1.26175e+05 3.15709e+04 -9.46045e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 6.92336e+01 2.01037e-04 DD step 33945999 load imb.: force 17.0% Step Time Lambda 33946000 678920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99626e+03 1.25567e+04 2.71627e+01 6.26212e+01 -9.09925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55288e+04 -1.52861e+04 -1.26165e+05 3.11569e+04 -9.50077e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 -1.67281e+01 1.93338e-04 DD step 33946499 load imb.: force 18.3% Step Time Lambda 33946500 678930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90494e+03 1.21802e+04 3.24266e+01 5.83165e+01 -9.10468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49110e+04 -1.53738e+04 -1.26156e+05 3.15352e+04 -9.46204e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 1.76194e+01 1.96212e-04 DD step 33946999 load imb.: force 18.0% Step Time Lambda 33947000 678940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07013e+03 1.22721e+04 4.09824e+01 5.53213e+01 -9.13723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48448e+04 -1.52809e+04 -1.26059e+05 3.14225e+04 -9.46370e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -1.73106e+01 1.87997e-04 DD step 33947499 load imb.: force 19.2% Step Time Lambda 33947500 678950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12871e+03 1.19910e+04 4.54644e+01 6.52016e+01 -9.13690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45134e+04 -1.51245e+04 -1.25776e+05 3.10001e+04 -9.47764e+04 Temperature Pressure (bar) Constr. rmsd 2.96531e+02 -3.60927e+01 1.93670e-04 DD step 33947999 load imb.: force 18.4% Step Time Lambda 33948000 678960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08036e+03 1.22380e+04 3.01637e+01 7.60868e+01 -9.12383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45746e+04 -1.51513e+04 -1.25540e+05 3.14751e+04 -9.40645e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 6.27054e+00 2.02851e-04 DD step 33948499 load imb.: force 19.1% Step Time Lambda 33948500 678970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97950e+03 1.21858e+04 3.90233e+01 5.33958e+01 -9.11783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47863e+04 -1.53231e+04 -1.26030e+05 3.09735e+04 -9.50564e+04 Temperature Pressure (bar) Constr. rmsd 2.96277e+02 -6.68940e+01 1.93784e-04 DD step 33948999 load imb.: force 19.4% Step Time Lambda 33949000 678980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90073e+03 1.23202e+04 2.84931e+01 5.04970e+01 -9.13980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53067e+04 -1.52297e+04 -1.26635e+05 3.14518e+04 -9.51828e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 7.18183e+01 1.92273e-04 DD step 33949499 load imb.: force 20.5% Step Time Lambda 33949500 678990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91732e+03 1.24692e+04 3.72556e+01 5.75850e+01 -9.12361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50248e+04 -1.52955e+04 -1.26075e+05 3.13992e+04 -9.46758e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 -4.27405e+00 1.89778e-04 DD step 33949999 load imb.: force 18.8% Step Time Lambda 33950000 679000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89138e+03 1.19984e+04 2.30388e+01 4.93673e+01 -9.12538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44512e+04 -1.52383e+04 -1.25981e+05 3.12236e+04 -9.47576e+04 Temperature Pressure (bar) Constr. rmsd 2.98669e+02 7.63414e+01 2.00153e-04 DD step 33950499 load imb.: force 19.5% Step Time Lambda 33950500 679010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96890e+03 1.25512e+04 3.16333e+01 5.91018e+01 -9.11369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49942e+04 -1.51809e+04 -1.25701e+05 3.11340e+04 -9.45672e+04 Temperature Pressure (bar) Constr. rmsd 2.97812e+02 -3.30188e+01 1.90035e-04 DD step 33950999 load imb.: force 23.1% Step Time Lambda 33951000 679020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16314e+03 1.23745e+04 3.62689e+01 6.97379e+01 -9.01913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51629e+04 -1.53242e+04 -1.25035e+05 3.10515e+04 -9.39834e+04 Temperature Pressure (bar) Constr. rmsd 2.97023e+02 2.39972e+01 1.96275e-04 DD step 33951499 load imb.: force 17.6% Step Time Lambda 33951500 679030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94646e+03 1.25884e+04 3.59670e+01 8.33724e+01 -9.07914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59325e+04 -1.53649e+04 -1.26435e+05 3.14419e+04 -9.49927e+04 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 -3.69361e+01 2.05398e-04 DD step 33951999 load imb.: force 22.4% Step Time Lambda 33952000 679040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17217e+03 1.23692e+04 3.28383e+01 6.34830e+01 -9.07034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56482e+04 -1.54569e+04 -1.26171e+05 3.12248e+04 -9.49460e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 3.49918e+01 2.03851e-04 DD step 33952499 load imb.: force 20.1% Step Time Lambda 33952500 679050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07626e+03 1.23777e+04 5.58427e+01 6.24648e+01 -9.07472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52337e+04 -1.53418e+04 -1.25750e+05 3.10447e+04 -9.47058e+04 Temperature Pressure (bar) Constr. rmsd 2.96958e+02 6.22257e+00 2.04821e-04 DD step 33952999 load imb.: force 20.2% Step Time Lambda 33953000 679060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98007e+03 1.23592e+04 4.15717e+01 4.96095e+01 -9.10498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48684e+04 -1.51042e+04 -1.25592e+05 3.13278e+04 -9.42642e+04 Temperature Pressure (bar) Constr. rmsd 2.99665e+02 -1.08346e+00 1.97739e-04 DD step 33953499 load imb.: force 17.3% Step Time Lambda 33953500 679070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85512e+03 1.21548e+04 3.88449e+01 6.78195e+01 -9.11363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44546e+04 -1.51627e+04 -1.25637e+05 3.14058e+04 -9.42312e+04 Temperature Pressure (bar) Constr. rmsd 3.00412e+02 3.35144e+01 2.01957e-04 DD step 33953999 load imb.: force 18.4% Step Time Lambda 33954000 679080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14467e+03 1.22020e+04 2.32749e+01 6.30629e+01 -9.08178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50954e+04 -1.51859e+04 -1.25666e+05 3.10923e+04 -9.45738e+04 Temperature Pressure (bar) Constr. rmsd 2.97413e+02 1.43617e+02 1.88492e-04 DD step 33954499 load imb.: force 21.3% Step Time Lambda 33954500 679090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95793e+03 1.22180e+04 3.51008e+01 6.97170e+01 -9.11930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46135e+04 -1.51760e+04 -1.25702e+05 3.13082e+04 -9.43936e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 -5.10567e+01 2.00549e-04 DD step 33954999 load imb.: force 18.7% Step Time Lambda 33955000 679100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98883e+03 1.20083e+04 5.18108e+01 6.20193e+01 -9.09879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46580e+04 -1.51710e+04 -1.25706e+05 3.15978e+04 -9.41082e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 -4.02807e+01 1.97435e-04 DD step 33955499 load imb.: force 20.8% Step Time Lambda 33955500 679110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89320e+03 1.23005e+04 4.29449e+01 6.24101e+01 -9.12177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47979e+04 -1.52402e+04 -1.25957e+05 3.14431e+04 -9.45137e+04 Temperature Pressure (bar) Constr. rmsd 3.00769e+02 -6.91788e+01 1.95358e-04 DD step 33955999 load imb.: force 17.6% Step Time Lambda 33956000 679120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02258e+03 1.21328e+04 3.49927e+01 6.94732e+01 -9.08354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43554e+04 -1.50960e+04 -1.25027e+05 3.08886e+04 -9.41383e+04 Temperature Pressure (bar) Constr. rmsd 2.95465e+02 3.55854e+00 1.87293e-04 DD step 33956499 load imb.: force 20.9% Step Time Lambda 33956500 679130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94469e+03 1.20507e+04 4.82059e+01 5.79262e+01 -9.12096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48037e+04 -1.50800e+04 -1.25992e+05 3.11507e+04 -9.48410e+04 Temperature Pressure (bar) Constr. rmsd 2.97971e+02 -1.16662e+01 1.97122e-04 DD step 33956999 load imb.: force 21.8% Step Time Lambda 33957000 679140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15835e+03 1.19997e+04 4.31058e+01 8.08428e+01 -9.12165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36279e+04 -1.50844e+04 -1.24647e+05 3.13348e+04 -9.33121e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 -6.29742e+00 2.11663e-04 DD step 33957499 load imb.: force 20.9% Step Time Lambda 33957500 679150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15648e+03 1.21475e+04 4.24954e+01 4.91941e+01 -9.10508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43480e+04 -1.51472e+04 -1.25150e+05 3.14532e+04 -9.36972e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 2.82155e+01 1.97898e-04 DD step 33957999 load imb.: force 21.2% Step Time Lambda 33958000 679160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01412e+03 1.20004e+04 3.95939e+01 5.21325e+01 -9.11085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44493e+04 -1.50559e+04 -1.25508e+05 3.15887e+04 -9.39188e+04 Temperature Pressure (bar) Constr. rmsd 3.02161e+02 2.44760e+01 1.97591e-04 DD step 33958499 load imb.: force 20.5% Step Time Lambda 33958500 679170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01174e+03 1.22743e+04 4.73148e+01 6.88311e+01 -9.14361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49648e+04 -1.53285e+04 -1.26327e+05 3.16808e+04 -9.46464e+04 Temperature Pressure (bar) Constr. rmsd 3.03043e+02 -1.96749e+01 2.14277e-04 DD step 33958999 load imb.: force 18.0% Step Time Lambda 33959000 679180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07815e+03 1.24664e+04 4.05183e+01 5.48150e+01 -9.10193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55148e+04 -1.53665e+04 -1.26261e+05 3.17572e+04 -9.45035e+04 Temperature Pressure (bar) Constr. rmsd 3.03773e+02 1.72302e+01 1.97031e-04 DD step 33959499 load imb.: force 19.2% Step Time Lambda 33959500 679190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99366e+03 1.20134e+04 5.57102e+01 5.61883e+01 -9.14889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44010e+04 -1.52244e+04 -1.25995e+05 3.14805e+04 -9.45148e+04 Temperature Pressure (bar) Constr. rmsd 3.01126e+02 4.05739e+00 1.90866e-04 DD step 33959999 load imb.: force 16.2% Step Time Lambda 33960000 679200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94214e+03 1.21167e+04 3.44095e+01 8.34822e+01 -9.11119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48658e+04 -1.51577e+04 -1.25959e+05 3.15447e+04 -9.44140e+04 Temperature Pressure (bar) Constr. rmsd 3.01740e+02 2.36123e+01 2.03543e-04 DD step 33960499 load imb.: force 18.6% Step Time Lambda 33960500 679210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96412e+03 1.22151e+04 3.82501e+01 5.27868e+01 -9.14016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49025e+04 -1.51663e+04 -1.26200e+05 3.18741e+04 -9.43261e+04 Temperature Pressure (bar) Constr. rmsd 3.04891e+02 6.28974e+01 2.06475e-04 DD step 33960999 load imb.: force 18.3% Step Time Lambda 33961000 679220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07538e+03 1.24473e+04 3.74470e+01 5.72707e+01 -9.01477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59040e+04 -1.54429e+04 -1.25877e+05 3.18537e+04 -9.40236e+04 Temperature Pressure (bar) Constr. rmsd 3.04696e+02 2.03658e+01 1.93533e-04 DD step 33961499 load imb.: force 18.7% Step Time Lambda 33961500 679230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87768e+03 1.22127e+04 2.94910e+01 5.46457e+01 -9.09449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47865e+04 -1.51961e+04 -1.25753e+05 3.13827e+04 -9.43702e+04 Temperature Pressure (bar) Constr. rmsd 3.00191e+02 1.26666e+01 1.92389e-04 DD step 33961999 load imb.: force 24.0% Step Time Lambda 33962000 679240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93641e+03 1.23313e+04 4.40706e+01 5.70995e+01 -9.10068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50071e+04 -1.51822e+04 -1.25827e+05 3.16711e+04 -9.41560e+04 Temperature Pressure (bar) Constr. rmsd 3.02950e+02 3.98688e+00 2.08976e-04 DD step 33962499 load imb.: force 18.9% Step Time Lambda 33962500 679250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10802e+03 1.21673e+04 3.14166e+01 5.00665e+01 -9.10066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48578e+04 -1.53629e+04 -1.25871e+05 3.12030e+04 -9.46675e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 1.66941e+01 2.02335e-04 DD step 33962999 load imb.: force 25.0% Step Time Lambda 33963000 679260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90947e+03 1.20063e+04 3.54122e+01 5.78660e+01 -9.15680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41783e+04 -1.51194e+04 -1.25857e+05 3.11647e+04 -9.46920e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 1.05045e+02 1.94642e-04 DD step 33963499 load imb.: force 21.0% Step Time Lambda 33963500 679270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11423e+03 1.23411e+04 5.13017e+01 5.39035e+01 -9.16810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44337e+04 -1.52031e+04 -1.25757e+05 3.17003e+04 -9.40570e+04 Temperature Pressure (bar) Constr. rmsd 3.03228e+02 -4.04928e+01 2.05954e-04 DD step 33963999 load imb.: force 20.0% Step Time Lambda 33964000 679280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93833e+03 1.22219e+04 4.00047e+01 8.86843e+01 -9.08128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49158e+04 -1.53371e+04 -1.25777e+05 3.20067e+04 -9.37701e+04 Temperature Pressure (bar) Constr. rmsd 3.06160e+02 6.19527e+01 1.97159e-04 DD step 33964499 load imb.: force 16.6% Step Time Lambda 33964500 679290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05346e+03 1.21640e+04 3.44041e+01 4.53091e+01 -9.05691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50287e+04 -1.52649e+04 -1.25565e+05 3.15060e+04 -9.40595e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 1.13409e+02 1.98483e-04 DD step 33964999 load imb.: force 23.1% Step Time Lambda 33965000 679300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35599e+03 1.22082e+04 4.29517e+01 5.41812e+01 -9.13244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47523e+04 -1.52559e+04 -1.25671e+05 3.17692e+04 -9.39021e+04 Temperature Pressure (bar) Constr. rmsd 3.03888e+02 7.21203e+01 1.95110e-04 DD step 33965499 load imb.: force 19.0% Step Time Lambda 33965500 679310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01178e+03 1.22108e+04 5.02156e+01 6.99463e+01 -9.16590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45483e+04 -1.51748e+04 -1.26039e+05 3.17251e+04 -9.43144e+04 Temperature Pressure (bar) Constr. rmsd 3.03466e+02 4.52729e+01 2.02035e-04 DD step 33965999 load imb.: force 16.7% Step Time Lambda 33966000 679320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06804e+03 1.21326e+04 5.16862e+01 4.75797e+01 -9.07269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49754e+04 -1.51746e+04 -1.25577e+05 3.17853e+04 -9.37917e+04 Temperature Pressure (bar) Constr. rmsd 3.04042e+02 5.57905e+01 1.98561e-04 DD step 33966499 load imb.: force 19.7% Step Time Lambda 33966500 679330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02045e+03 1.23065e+04 4.26176e+01 4.77086e+01 -9.11571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44448e+04 -1.52243e+04 -1.25409e+05 3.13841e+04 -9.40249e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 -7.69309e+00 1.88972e-04 DD step 33966999 load imb.: force 21.0% Step Time Lambda 33967000 679340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96139e+03 1.23255e+04 5.65093e+01 6.70373e+01 -9.09181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44886e+04 -1.52803e+04 -1.25276e+05 3.16650e+04 -9.36115e+04 Temperature Pressure (bar) Constr. rmsd 3.02891e+02 -2.00352e+01 1.96520e-04 DD step 33967499 load imb.: force 19.3% Step Time Lambda 33967500 679350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24218e+03 1.23267e+04 4.11849e+01 4.04714e+01 -9.10319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48111e+04 -1.52772e+04 -1.25470e+05 3.16389e+04 -9.38307e+04 Temperature Pressure (bar) Constr. rmsd 3.02641e+02 4.53960e+01 2.00618e-04 DD step 33967999 load imb.: force 16.3% Step Time Lambda 33968000 679360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01889e+03 1.24208e+04 6.19330e+01 6.97903e+01 -9.05262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48898e+04 -1.53773e+04 -1.25222e+05 3.13252e+04 -9.38966e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 -1.32604e+02 2.01452e-04 DD step 33968499 load imb.: force 19.7% Step Time Lambda 33968500 679370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19281e+03 1.19968e+04 4.54384e+01 6.74146e+01 -9.07797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48066e+04 -1.52197e+04 -1.25504e+05 3.11325e+04 -9.43711e+04 Temperature Pressure (bar) Constr. rmsd 2.97797e+02 -6.73892e-01 1.92300e-04 DD step 33968999 load imb.: force 22.2% Step Time Lambda 33969000 679380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04717e+03 1.23185e+04 1.90014e+01 5.23295e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54309e+04 -1.53241e+04 -1.26404e+05 3.08917e+04 -9.55125e+04 Temperature Pressure (bar) Constr. rmsd 2.95494e+02 4.70942e+01 2.00816e-04 DD step 33969499 load imb.: force 17.1% Step Time Lambda 33969500 679390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05084e+03 1.22372e+04 2.25613e+01 6.89122e+01 -9.08135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48778e+04 -1.51569e+04 -1.25469e+05 3.11523e+04 -9.43164e+04 Temperature Pressure (bar) Constr. rmsd 2.97987e+02 8.01721e+01 1.97948e-04 DD step 33969999 load imb.: force 19.5% Step Time Lambda 33970000 679400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94475e+03 1.24705e+04 2.75649e+01 4.88875e+01 -9.10134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52178e+04 -1.53900e+04 -1.26130e+05 3.14439e+04 -9.46856e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 7.33239e+01 1.97215e-04 DD step 33970499 load imb.: force 17.8% Step Time Lambda 33970500 679410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00774e+03 1.21928e+04 4.59536e+01 6.56358e+01 -9.15123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48473e+04 -1.51459e+04 -1.26193e+05 3.15021e+04 -9.46913e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 -9.43398e+01 2.02233e-04 DD step 33970999 load imb.: force 18.2% Step Time Lambda 33971000 679420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26731e+03 1.24995e+04 2.32899e+01 7.54248e+01 -9.12022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52505e+04 -1.54426e+04 -1.26030e+05 3.07091e+04 -9.53207e+04 Temperature Pressure (bar) Constr. rmsd 2.93747e+02 4.82417e+01 1.87704e-04 DD step 33971499 load imb.: force 17.4% Step Time Lambda 33971500 679430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05375e+03 1.24948e+04 2.54985e+01 8.30000e+01 -9.08924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47339e+04 -1.53038e+04 -1.25273e+05 3.16673e+04 -9.36058e+04 Temperature Pressure (bar) Constr. rmsd 3.02913e+02 -3.61254e+01 2.01222e-04 DD step 33971999 load imb.: force 16.8% Step Time Lambda 33972000 679440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09177e+03 1.21794e+04 3.49775e+01 7.48011e+01 -9.15486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46232e+04 -1.51958e+04 -1.25987e+05 3.15184e+04 -9.44682e+04 Temperature Pressure (bar) Constr. rmsd 3.01489e+02 3.99343e+00 1.86882e-04 DD step 33972499 load imb.: force 17.5% Step Time Lambda 33972500 679450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11842e+03 1.22179e+04 2.95314e+01 7.40518e+01 -9.11451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46051e+04 -1.52459e+04 -1.25556e+05 3.08638e+04 -9.46923e+04 Temperature Pressure (bar) Constr. rmsd 2.95228e+02 -6.06707e+00 1.97691e-04 DD step 33972999 load imb.: force 24.4% Step Time Lambda 33973000 679460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17605e+03 1.20431e+04 3.26240e+01 7.08495e+01 -9.15028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46212e+04 -1.51673e+04 -1.25969e+05 3.11521e+04 -9.48166e+04 Temperature Pressure (bar) Constr. rmsd 2.97985e+02 -3.99562e+01 1.89001e-04 DD step 33973499 load imb.: force 20.7% Step Time Lambda 33973500 679470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20351e+03 1.21565e+04 3.32397e+01 9.40227e+01 -9.13937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45938e+04 -1.53005e+04 -1.25801e+05 3.14589e+04 -9.43418e+04 Temperature Pressure (bar) Constr. rmsd 3.00920e+02 9.41439e+01 2.00215e-04 DD step 33973999 load imb.: force 24.6% Step Time Lambda 33974000 679480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08961e+03 1.22659e+04 2.60759e+01 4.69915e+01 -9.14303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46872e+04 -1.52686e+04 -1.25958e+05 3.12790e+04 -9.46786e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 9.65707e+01 1.98337e-04 DD step 33974499 load imb.: force 20.7% Step Time Lambda 33974500 679490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19160e+03 1.21750e+04 5.23650e+01 5.88319e+01 -9.09598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48939e+04 -1.53646e+04 -1.25741e+05 3.17074e+04 -9.40331e+04 Temperature Pressure (bar) Constr. rmsd 3.03297e+02 5.92155e+01 1.96631e-04 DD step 33974999 load imb.: force 20.9% Step Time Lambda 33975000 679500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05880e+03 1.22665e+04 3.36857e+01 7.19314e+01 -9.10069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46816e+04 -1.51369e+04 -1.25395e+05 3.14529e+04 -9.39416e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 -1.65044e+01 2.04608e-04 DD step 33975499 load imb.: force 18.6% Step Time Lambda 33975500 679510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04876e+03 1.23665e+04 4.41153e+01 8.23058e+01 -9.09853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47666e+04 -1.52360e+04 -1.25446e+05 3.14418e+04 -9.40045e+04 Temperature Pressure (bar) Constr. rmsd 3.00756e+02 -9.34213e+01 1.89564e-04 DD step 33975999 load imb.: force 18.4% Step Time Lambda 33976000 679520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13616e+03 1.24381e+04 3.30202e+01 6.86090e+01 -9.06596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51291e+04 -1.53968e+04 -1.25510e+05 3.12017e+04 -9.43079e+04 Temperature Pressure (bar) Constr. rmsd 2.98459e+02 -4.08809e+01 1.91953e-04 DD step 33976499 load imb.: force 21.7% Step Time Lambda 33976500 679530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22134e+03 1.21662e+04 2.89565e+01 5.95367e+01 -9.12617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48630e+04 -1.52975e+04 -1.25946e+05 3.08993e+04 -9.50470e+04 Temperature Pressure (bar) Constr. rmsd 2.95567e+02 6.44801e+00 1.89256e-04 DD step 33976999 load imb.: force 21.3% Step Time Lambda 33977000 679540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13478e+03 1.21268e+04 3.32667e+01 7.56240e+01 -9.10871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50929e+04 -1.52255e+04 -1.26035e+05 3.12053e+04 -9.48298e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 -4.09839e+01 1.90664e-04 DD step 33977499 load imb.: force 22.7% Step Time Lambda 33977500 679550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01223e+03 1.21843e+04 3.38120e+01 6.06007e+01 -9.11155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45520e+04 -1.51713e+04 -1.25548e+05 3.12126e+04 -9.43352e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 7.82651e+00 2.06269e-04 DD step 33977999 load imb.: force 22.5% Step Time Lambda 33978000 679560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95530e+03 1.22987e+04 3.18683e+01 8.76901e+01 -9.10036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48347e+04 -1.51431e+04 -1.25608e+05 3.15600e+04 -9.40479e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 7.19659e+01 1.97353e-04 DD step 33978499 load imb.: force 21.8% Step Time Lambda 33978500 679570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08395e+03 1.23109e+04 4.73849e+01 6.03287e+01 -9.12160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46885e+04 -1.53245e+04 -1.25727e+05 3.15452e+04 -9.41813e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 -4.95378e+01 1.93083e-04 DD step 33978999 load imb.: force 23.0% Step Time Lambda 33979000 679580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97756e+03 1.22798e+04 4.73666e+01 8.80374e+01 -9.13671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49201e+04 -1.52635e+04 -1.26158e+05 3.12853e+04 -9.48725e+04 Temperature Pressure (bar) Constr. rmsd 2.99259e+02 3.13034e+01 1.98784e-04 DD step 33979499 load imb.: force 22.8% Step Time Lambda 33979500 679590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08726e+03 1.25640e+04 4.01474e+01 5.76831e+01 -9.03681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52949e+04 -1.54390e+04 -1.25353e+05 3.13740e+04 -9.39790e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 -1.93676e+01 1.93813e-04 DD step 33979999 load imb.: force 18.4% Step Time Lambda 33980000 679600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94889e+03 1.23030e+04 3.25221e+01 7.65172e+01 -9.09288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50096e+04 -1.51683e+04 -1.25746e+05 3.13067e+04 -9.44391e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 1.13702e+01 2.00934e-04 DD step 33980499 load imb.: force 20.7% Step Time Lambda 33980500 679610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11844e+03 1.23171e+04 2.96258e+01 7.85249e+01 -9.05522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44297e+04 -1.53582e+04 -1.24796e+05 3.13416e+04 -9.34547e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 -6.56328e+01 1.91254e-04 DD step 33980999 load imb.: force 20.7% Step Time Lambda 33981000 679620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16408e+03 1.23461e+04 2.80630e+01 6.32654e+01 -9.08369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51753e+04 -1.53821e+04 -1.25793e+05 3.12484e+04 -9.45444e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 2.37628e+01 1.95580e-04 DD step 33981499 load imb.: force 19.2% Step Time Lambda 33981500 679630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22299e+03 1.20922e+04 4.33890e+01 4.75858e+01 -9.09448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39398e+04 -1.51916e+04 -1.24670e+05 3.09724e+04 -9.36976e+04 Temperature Pressure (bar) Constr. rmsd 2.96266e+02 5.79435e+01 1.91592e-04 DD step 33981999 load imb.: force 18.5% Step Time Lambda 33982000 679640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13547e+03 1.23405e+04 2.95343e+01 7.00924e+01 -9.14594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42999e+04 -1.51873e+04 -1.25371e+05 3.19439e+04 -9.34271e+04 Temperature Pressure (bar) Constr. rmsd 3.05559e+02 -2.70556e+01 2.04236e-04 DD step 33982499 load imb.: force 22.1% Step Time Lambda 33982500 679650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03866e+03 1.19938e+04 4.03860e+01 5.87332e+01 -9.10912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42558e+04 -1.50220e+04 -1.25237e+05 3.16257e+04 -9.36118e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 1.82085e+01 1.98366e-04 DD step 33982999 load imb.: force 20.1% Step Time Lambda 33983000 679660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12088e+03 1.23628e+04 3.24569e+01 6.87215e+01 -9.03386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53611e+04 -1.52165e+04 -1.25331e+05 3.11111e+04 -9.42203e+04 Temperature Pressure (bar) Constr. rmsd 2.97592e+02 1.01893e+02 1.97364e-04 DD step 33983499 load imb.: force 26.4% Step Time Lambda 33983500 679670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01370e+03 1.22109e+04 3.70963e+01 6.94355e+01 -9.07453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49400e+04 -1.51439e+04 -1.25498e+05 3.11311e+04 -9.43671e+04 Temperature Pressure (bar) Constr. rmsd 2.97784e+02 4.59325e+01 1.86595e-04 DD step 33983999 load imb.: force 19.8% Step Time Lambda 33984000 679680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91296e+03 1.24212e+04 2.35286e+01 5.32590e+01 -9.14322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.51468e+04 -1.26003e+05 3.12607e+04 -9.47422e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 4.45831e+00 1.99815e-04 DD step 33984499 load imb.: force 22.9% Step Time Lambda 33984500 679690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08572e+03 1.23558e+04 2.00793e+01 7.56575e+01 -9.08372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48953e+04 -1.52033e+04 -1.25398e+05 3.11904e+04 -9.42081e+04 Temperature Pressure (bar) Constr. rmsd 2.98352e+02 -5.07424e+00 2.01414e-04 DD step 33984999 load imb.: force 18.7% Step Time Lambda 33985000 679700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04516e+03 1.22621e+04 3.98045e+01 6.84688e+01 -9.08524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46783e+04 -1.52908e+04 -1.25406e+05 3.15139e+04 -9.38921e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 -9.64404e+01 2.04950e-04 DD step 33985499 load imb.: force 23.5% Step Time Lambda 33985500 679710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24054e+03 1.21475e+04 2.38871e+01 3.93448e+01 -9.09464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47563e+04 -1.54021e+04 -1.25654e+05 3.11167e+04 -9.45369e+04 Temperature Pressure (bar) Constr. rmsd 2.97646e+02 4.23043e+01 1.89914e-04 DD step 33985999 load imb.: force 19.1% Step Time Lambda 33986000 679720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94757e+03 1.21292e+04 4.34710e+01 4.63743e+01 -9.09984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49397e+04 -1.52339e+04 -1.26005e+05 3.11485e+04 -9.48568e+04 Temperature Pressure (bar) Constr. rmsd 2.97951e+02 -5.22158e+01 1.93594e-04 DD step 33986499 load imb.: force 18.5% Step Time Lambda 33986500 679730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00308e+03 1.22046e+04 2.89658e+01 6.26489e+01 -9.10873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44281e+04 -1.52875e+04 -1.25504e+05 3.18267e+04 -9.36769e+04 Temperature Pressure (bar) Constr. rmsd 3.04438e+02 -7.49678e+01 1.94291e-04 DD step 33986999 load imb.: force 21.2% Step Time Lambda 33987000 679740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99379e+03 1.22897e+04 3.57986e+01 7.08086e+01 -9.10830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54496e+04 -1.53487e+04 -1.26491e+05 3.12896e+04 -9.52015e+04 Temperature Pressure (bar) Constr. rmsd 2.99300e+02 9.59741e+00 2.06482e-04 DD step 33987499 load imb.: force 24.1% Step Time Lambda 33987500 679750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17649e+03 1.22613e+04 3.53439e+01 5.18771e+01 -9.11429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45308e+04 -1.53373e+04 -1.25486e+05 3.08173e+04 -9.46686e+04 Temperature Pressure (bar) Constr. rmsd 2.94783e+02 -3.97265e+01 1.92589e-04 DD step 33987999 load imb.: force 21.2% Step Time Lambda 33988000 679760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37806e+03 1.26169e+04 2.41332e+01 6.76161e+01 -9.15087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51205e+04 -1.56444e+04 -1.26187e+05 3.17442e+04 -9.44428e+04 Temperature Pressure (bar) Constr. rmsd 3.03649e+02 2.28166e+01 2.00397e-04 DD step 33988499 load imb.: force 20.4% Step Time Lambda 33988500 679770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02382e+03 1.22588e+04 3.46495e+01 4.49969e+01 -9.11876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47851e+04 -1.53539e+04 -1.25964e+05 3.17991e+04 -9.41652e+04 Temperature Pressure (bar) Constr. rmsd 3.04174e+02 -2.51339e+01 2.15375e-04 DD step 33988999 load imb.: force 24.8% Step Time Lambda 33989000 679780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01272e+03 1.26053e+04 2.82310e+01 5.84661e+01 -9.09481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50088e+04 -1.54001e+04 -1.25652e+05 3.13882e+04 -9.42641e+04 Temperature Pressure (bar) Constr. rmsd 3.00243e+02 -3.49861e+01 1.96009e-04 DD step 33989499 load imb.: force 18.5% Step Time Lambda 33989500 679790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11909e+03 1.20926e+04 2.60553e+01 7.01667e+01 -9.10816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51754e+04 -1.53216e+04 -1.26271e+05 3.10017e+04 -9.52689e+04 Temperature Pressure (bar) Constr. rmsd 2.96546e+02 -5.94073e+00 2.01865e-04 DD step 33989999 load imb.: force 17.4% Step Time Lambda 33990000 679800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19979e+03 1.24385e+04 3.31101e+01 5.45326e+01 -9.11135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44954e+04 -1.51809e+04 -1.25064e+05 3.13059e+04 -9.37580e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 -1.34277e+01 2.00262e-04 DD step 33990499 load imb.: force 22.8% Step Time Lambda 33990500 679810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97602e+03 1.23225e+04 4.08557e+01 4.39519e+01 -9.03259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50090e+04 -1.52797e+04 -1.25231e+05 3.15553e+04 -9.36759e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 1.23012e+02 1.97550e-04 DD step 33990999 load imb.: force 21.0% Step Time Lambda 33991000 679820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78553e+03 1.22260e+04 3.88872e+01 6.30969e+01 -9.09005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46948e+04 -1.51226e+04 -1.25604e+05 3.10681e+04 -9.45364e+04 Temperature Pressure (bar) Constr. rmsd 2.97182e+02 -1.42472e+01 1.99240e-04 DD step 33991499 load imb.: force 21.0% Step Time Lambda 33991500 679830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16572e+03 1.21650e+04 4.61948e+01 6.95044e+01 -9.12568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49702e+04 -1.52672e+04 -1.26048e+05 3.13311e+04 -9.47167e+04 Temperature Pressure (bar) Constr. rmsd 2.99697e+02 7.12410e+01 1.85829e-04 DD step 33991999 load imb.: force 25.3% Step Time Lambda 33992000 679840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07865e+03 1.22447e+04 5.18519e+01 5.57517e+01 -9.14472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56789e+04 -1.53337e+04 -1.27029e+05 3.16176e+04 -9.54113e+04 Temperature Pressure (bar) Constr. rmsd 3.02438e+02 -5.29218e+00 2.01783e-04 DD step 33992499 load imb.: force 23.6% Step Time Lambda 33992500 679850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15404e+03 1.20753e+04 3.33395e+01 5.43809e+01 -9.10916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39708e+04 -1.51674e+04 -1.24913e+05 3.19280e+04 -9.29849e+04 Temperature Pressure (bar) Constr. rmsd 3.05407e+02 -1.40612e+01 1.97500e-04 DD step 33992999 load imb.: force 20.3% Step Time Lambda 33993000 679860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05962e+03 1.23105e+04 3.57622e+01 5.92323e+01 -9.11160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46917e+04 -1.52534e+04 -1.25596e+05 3.12392e+04 -9.43567e+04 Temperature Pressure (bar) Constr. rmsd 2.98818e+02 3.12685e+01 1.86453e-04 DD step 33993499 load imb.: force 18.3% Step Time Lambda 33993500 679870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20542e+03 1.23078e+04 4.50994e+01 6.33090e+01 -9.10717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45317e+04 -1.52780e+04 -1.25260e+05 3.11011e+04 -9.41588e+04 Temperature Pressure (bar) Constr. rmsd 2.97497e+02 8.91866e+00 1.83376e-04 DD step 33993999 load imb.: force 19.7% Step Time Lambda 33994000 679880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21796e+03 1.23378e+04 2.01898e+01 6.92601e+01 -9.12769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49855e+04 -1.53417e+04 -1.25959e+05 3.10407e+04 -9.49182e+04 Temperature Pressure (bar) Constr. rmsd 2.96919e+02 -2.11120e+01 2.07367e-04 DD step 33994499 load imb.: force 20.9% Step Time Lambda 33994500 679890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97229e+03 1.23099e+04 3.83969e+01 7.55554e+01 -9.14310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52475e+04 -1.52226e+04 -1.26505e+05 3.16314e+04 -9.48737e+04 Temperature Pressure (bar) Constr. rmsd 3.02570e+02 4.40863e+01 1.96471e-04 DD step 33994999 load imb.: force 19.1% Step Time Lambda 33995000 679900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18169e+03 1.23662e+04 4.18697e+01 6.97807e+01 -9.09078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50026e+04 -1.54478e+04 -1.25699e+05 3.17856e+04 -9.39131e+04 Temperature Pressure (bar) Constr. rmsd 3.04045e+02 -6.69342e+01 1.95309e-04 DD step 33995499 load imb.: force 17.6% Step Time Lambda 33995500 679910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02707e+03 1.22661e+04 3.10078e+01 6.47217e+01 -9.16254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46819e+04 -1.52105e+04 -1.26129e+05 3.17398e+04 -9.43891e+04 Temperature Pressure (bar) Constr. rmsd 3.03607e+02 -7.18007e+01 1.92043e-04 DD step 33995999 load imb.: force 21.3% Step Time Lambda 33996000 679920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00962e+03 1.22409e+04 3.87408e+01 4.94229e+01 -9.14831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45750e+04 -1.52910e+04 -1.26010e+05 3.15439e+04 -9.44666e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 -3.98516e+01 2.11677e-04 DD step 33996499 load imb.: force 18.9% Step Time Lambda 33996500 679930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99519e+03 1.21745e+04 5.03960e+01 6.21062e+01 -9.10542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50083e+04 -1.52650e+04 -1.26045e+05 3.15289e+04 -9.45164e+04 Temperature Pressure (bar) Constr. rmsd 3.01589e+02 -7.97814e+01 1.91039e-04 DD step 33996999 load imb.: force 19.3% Step Time Lambda 33997000 679940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02558e+03 1.22900e+04 4.24350e+01 7.53249e+01 -9.16785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44386e+04 -1.53780e+04 -1.26062e+05 3.11061e+04 -9.49557e+04 Temperature Pressure (bar) Constr. rmsd 2.97545e+02 -2.33616e+01 1.88560e-04 DD step 33997499 load imb.: force 18.8% Step Time Lambda 33997500 679950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06801e+03 1.20993e+04 4.53784e+01 5.66191e+01 -9.15848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46370e+04 -1.51269e+04 -1.26079e+05 3.14052e+04 -9.46742e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 -3.15490e+01 1.93121e-04 DD step 33997999 load imb.: force 17.9% Step Time Lambda 33998000 679960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19092e+03 1.24645e+04 3.24841e+01 8.04279e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52496e+04 -1.55037e+04 -1.26090e+05 3.08144e+04 -9.52758e+04 Temperature Pressure (bar) Constr. rmsd 2.94755e+02 1.25669e-01 1.96895e-04 DD step 33998499 load imb.: force 18.8% Step Time Lambda 33998500 679970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08941e+03 1.24785e+04 1.94786e+01 5.45853e+01 -9.10172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53061e+04 -1.54459e+04 -1.26127e+05 3.13869e+04 -9.47404e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 -3.14762e+01 1.99735e-04 DD step 33998999 load imb.: force 19.6% Step Time Lambda 33999000 679980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16745e+03 1.24813e+04 2.76907e+01 4.61669e+01 -9.08962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59364e+04 -1.54611e+04 -1.26571e+05 3.07740e+04 -9.57971e+04 Temperature Pressure (bar) Constr. rmsd 2.94369e+02 1.26778e+01 1.92609e-04 DD step 33999499 load imb.: force 24.0% Step Time Lambda 33999500 679990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99862e+03 1.22945e+04 3.22122e+01 5.47347e+01 -9.09885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47711e+04 -1.51896e+04 -1.25569e+05 3.10612e+04 -9.45080e+04 Temperature Pressure (bar) Constr. rmsd 2.97115e+02 4.87544e+01 1.96138e-04 DD step 33999999 load imb.: force 22.1% Step Time Lambda 34000000 680000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08506e+03 1.22307e+04 3.47540e+01 5.80055e+01 -9.10015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45446e+04 -1.53442e+04 -1.25482e+05 3.14678e+04 -9.40140e+04 Temperature Pressure (bar) Constr. rmsd 3.01005e+02 1.18699e+01 2.12081e-04 DD step 34000499 load imb.: force 21.3% Step Time Lambda 34000500 680010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11790e+03 1.22669e+04 4.48918e+01 5.72412e+01 -9.09640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47855e+04 -1.52551e+04 -1.25518e+05 3.19452e+04 -9.35725e+04 Temperature Pressure (bar) Constr. rmsd 3.05572e+02 -1.42663e+02 1.96188e-04 DD step 34000999 load imb.: force 19.8% Step Time Lambda 34001000 680020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00611e+03 1.22013e+04 4.34775e+01 7.15025e+01 -9.13722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45179e+04 -1.53934e+04 -1.25961e+05 3.11234e+04 -9.48376e+04 Temperature Pressure (bar) Constr. rmsd 2.97710e+02 -1.20039e+02 1.84864e-04 DD step 34001499 load imb.: force 17.3% Step Time Lambda 34001500 680030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19088e+03 1.21977e+04 3.02141e+01 6.07059e+01 -9.11806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43513e+04 -1.53889e+04 -1.25441e+05 3.16556e+04 -9.37856e+04 Temperature Pressure (bar) Constr. rmsd 3.02801e+02 1.89482e+01 1.97024e-04 DD step 34001999 load imb.: force 21.0% Step Time Lambda 34002000 680040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86935e+03 1.20490e+04 3.36279e+01 6.75339e+01 -9.10697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51031e+04 -1.53068e+04 -1.26460e+05 3.18232e+04 -9.46369e+04 Temperature Pressure (bar) Constr. rmsd 3.04405e+02 3.02604e+01 1.91428e-04 DD step 34002499 load imb.: force 22.0% Step Time Lambda 34002500 680050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13715e+03 1.23747e+04 2.95828e+01 6.63402e+01 -9.12842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50296e+04 -1.54604e+04 -1.26166e+05 3.13908e+04 -9.47756e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 -2.14243e+01 1.88453e-04 DD step 34002999 load imb.: force 17.8% Step Time Lambda 34003000 680060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05234e+03 1.22511e+04 3.39204e+01 8.06025e+01 -9.09802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49609e+04 -1.54253e+04 -1.25948e+05 3.09618e+04 -9.49867e+04 Temperature Pressure (bar) Constr. rmsd 2.96165e+02 -2.01360e+01 1.78024e-04 DD step 34003499 load imb.: force 21.7% Step Time Lambda 34003500 680070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26200e+03 1.21964e+04 1.65441e+01 5.91341e+01 -9.09239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51106e+04 -1.53294e+04 -1.25830e+05 3.13937e+04 -9.44361e+04 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 -4.34522e+01 2.02491e-04 DD step 34003999 load imb.: force 21.5% Step Time Lambda 34004000 680080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99396e+03 1.24708e+04 3.08343e+01 5.94386e+01 -9.14174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47685e+04 -1.53614e+04 -1.25992e+05 3.16638e+04 -9.43284e+04 Temperature Pressure (bar) Constr. rmsd 3.02880e+02 -1.73250e+01 1.98536e-04 DD step 34004499 load imb.: force 18.8% Step Time Lambda 34004500 680090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11718e+03 1.23370e+04 3.99408e+01 8.85319e+01 -9.13716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48599e+04 -1.52790e+04 -1.25928e+05 3.11436e+04 -9.47842e+04 Temperature Pressure (bar) Constr. rmsd 2.97904e+02 6.16803e+01 1.97198e-04 DD step 34004999 load imb.: force 23.5% Step Time Lambda 34005000 680100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10785e+03 1.21236e+04 3.02961e+01 6.49511e+01 -9.11663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49756e+04 -1.53059e+04 -1.26121e+05 3.13655e+04 -9.47556e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 4.69809e+01 2.04460e-04 DD step 34005499 load imb.: force 22.1% Step Time Lambda 34005500 680110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97741e+03 1.26017e+04 4.82495e+01 6.67804e+01 -9.07535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56633e+04 -1.55046e+04 -1.26227e+05 3.12906e+04 -9.49367e+04 Temperature Pressure (bar) Constr. rmsd 2.99310e+02 8.19081e+01 1.88769e-04 DD step 34005999 load imb.: force 20.6% Step Time Lambda 34006000 680120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06848e+03 1.22460e+04 3.35650e+01 5.11709e+01 -9.13858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48095e+04 -1.52108e+04 -1.26007e+05 3.14694e+04 -9.45375e+04 Temperature Pressure (bar) Constr. rmsd 3.01020e+02 1.08961e+02 1.98072e-04 DD step 34006499 load imb.: force 18.8% Step Time Lambda 34006500 680130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14827e+03 1.22705e+04 2.85705e+01 5.14507e+01 -9.10582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47127e+04 -1.52762e+04 -1.25548e+05 3.20382e+04 -9.35100e+04 Temperature Pressure (bar) Constr. rmsd 3.06461e+02 5.64788e+00 2.03125e-04 DD step 34006999 load imb.: force 21.3% Step Time Lambda 34007000 680140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02315e+03 1.21825e+04 3.56907e+01 7.82590e+01 -9.12291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44515e+04 -1.52341e+04 -1.25595e+05 3.16846e+04 -9.39106e+04 Temperature Pressure (bar) Constr. rmsd 3.03078e+02 5.57364e+01 1.93183e-04 DD step 34007499 load imb.: force 24.1% Step Time Lambda 34007500 680150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97487e+03 1.22103e+04 6.08115e+01 6.43093e+01 -9.09584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44733e+04 -1.52862e+04 -1.25408e+05 3.16888e+04 -9.37188e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 8.63195e-01 1.94422e-04 DD step 34007999 load imb.: force 22.3% Step Time Lambda 34008000 680160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08601e+03 1.24191e+04 1.67066e+01 7.28128e+01 -9.12919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51829e+04 -1.53063e+04 -1.26186e+05 3.16011e+04 -9.45854e+04 Temperature Pressure (bar) Constr. rmsd 3.02280e+02 2.75545e+01 1.94396e-04 DD step 34008499 load imb.: force 18.4% Step Time Lambda 34008500 680170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05589e+03 1.22065e+04 3.37958e+01 6.90101e+01 -9.14681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47916e+04 -1.52041e+04 -1.26098e+05 3.13296e+04 -9.47689e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 -2.62731e+01 1.98952e-04 DD step 34008999 load imb.: force 22.9% Step Time Lambda 34009000 680180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11764e+03 1.22688e+04 2.64315e+01 6.13208e+01 -9.12525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48546e+04 -1.54632e+04 -1.26096e+05 3.15711e+04 -9.45251e+04 Temperature Pressure (bar) Constr. rmsd 3.01992e+02 5.70476e+00 1.88571e-04 DD step 34009499 load imb.: force 20.0% Step Time Lambda 34009500 680190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12305e+03 1.21422e+04 5.41384e+01 7.68289e+01 -9.12306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48943e+04 -1.53425e+04 -1.26071e+05 3.12506e+04 -9.48206e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 -5.82485e+01 1.93719e-04 DD step 34009999 load imb.: force 22.8% Step Time Lambda 34010000 680200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00907e+03 1.22335e+04 3.17390e+01 6.55712e+01 -9.13229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50195e+04 -1.51606e+04 -1.26163e+05 3.09997e+04 -9.51633e+04 Temperature Pressure (bar) Constr. rmsd 2.96528e+02 -7.30630e+01 2.01755e-04 DD step 34010499 load imb.: force 15.1% Step Time Lambda 34010500 680210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88338e+03 1.23886e+04 3.34658e+01 5.21998e+01 -9.13751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50248e+04 -1.52283e+04 -1.26271e+05 3.11667e+04 -9.51040e+04 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 2.84211e+01 2.00512e-04 DD step 34010999 load imb.: force 20.6% Step Time Lambda 34011000 680220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94810e+03 1.22752e+04 4.28840e+01 6.05636e+01 -9.08278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47969e+04 -1.51679e+04 -1.25466e+05 3.11690e+04 -9.42969e+04 Temperature Pressure (bar) Constr. rmsd 2.98147e+02 9.97771e+00 1.91296e-04 DD step 34011499 load imb.: force 18.4% Step Time Lambda 34011500 680230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08743e+03 1.21941e+04 4.51089e+01 6.15952e+01 -9.07476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53132e+04 -1.53804e+04 -1.26053e+05 3.11081e+04 -9.49448e+04 Temperature Pressure (bar) Constr. rmsd 2.97564e+02 1.67859e+02 1.94089e-04 DD step 34011999 load imb.: force 24.9% Step Time Lambda 34012000 680240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96099e+03 1.23580e+04 2.52225e+01 5.58871e+01 -9.10420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48303e+04 -1.53181e+04 -1.25790e+05 3.16856e+04 -9.41048e+04 Temperature Pressure (bar) Constr. rmsd 3.03088e+02 -4.54549e+01 1.96747e-04 DD step 34012499 load imb.: force 25.0% Step Time Lambda 34012500 680250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04389e+03 1.20720e+04 3.43091e+01 7.10363e+01 -9.08309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44662e+04 -1.52495e+04 -1.25325e+05 3.13167e+04 -9.40087e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 -7.41382e+01 1.89869e-04 DD step 34012999 load imb.: force 19.3% Step Time Lambda 34013000 680260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99719e+03 1.22123e+04 3.31457e+01 7.45763e+01 -9.05941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53446e+04 -1.53113e+04 -1.25933e+05 3.15330e+04 -9.43997e+04 Temperature Pressure (bar) Constr. rmsd 3.01629e+02 2.71061e+02 1.94984e-04 DD step 34013499 load imb.: force 20.3% Step Time Lambda 34013500 680270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06923e+03 1.20809e+04 2.29388e+01 4.20823e+01 -9.12399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48798e+04 -1.50226e+04 -1.25927e+05 3.16775e+04 -9.42496e+04 Temperature Pressure (bar) Constr. rmsd 3.03011e+02 3.90313e+01 2.00876e-04 DD step 34013999 load imb.: force 20.6% Step Time Lambda 34014000 680280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05196e+03 1.21461e+04 3.53917e+01 7.76071e+01 -9.12501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42680e+04 -1.52229e+04 -1.25430e+05 3.14629e+04 -9.39670e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 -4.58511e+00 1.95798e-04 DD step 34014499 load imb.: force 21.1% Step Time Lambda 34014500 680290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86666e+03 1.24076e+04 2.18054e+01 4.09922e+01 -9.06452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53800e+04 -1.51635e+04 -1.25852e+05 3.12060e+04 -9.46457e+04 Temperature Pressure (bar) Constr. rmsd 2.98501e+02 -1.18630e+02 1.90294e-04 DD step 34014999 load imb.: force 18.4% Step Time Lambda 34015000 680300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07041e+03 1.22566e+04 2.93852e+01 5.76715e+01 -9.10801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50924e+04 -1.52161e+04 -1.25975e+05 3.09915e+04 -9.49831e+04 Temperature Pressure (bar) Constr. rmsd 2.96449e+02 1.30120e+01 1.86491e-04 DD step 34015499 load imb.: force 20.6% Step Time Lambda 34015500 680310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02917e+03 1.21161e+04 2.16380e+01 6.23126e+01 -9.09702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46687e+04 -1.52253e+04 -1.25635e+05 3.15063e+04 -9.41287e+04 Temperature Pressure (bar) Constr. rmsd 3.01373e+02 -2.50088e+01 1.99328e-04 DD step 34015999 load imb.: force 20.0% Step Time Lambda 34016000 680320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17284e+03 1.23281e+04 2.61171e+01 5.66911e+01 -9.08684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51416e+04 -1.53909e+04 -1.25817e+05 3.15971e+04 -9.42200e+04 Temperature Pressure (bar) Constr. rmsd 3.02242e+02 4.38343e+01 2.20031e-04 DD step 34016499 load imb.: force 24.1% Step Time Lambda 34016500 680330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99985e+03 1.23786e+04 3.56402e+01 6.69240e+01 -9.11407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48088e+04 -1.53098e+04 -1.25778e+05 3.18926e+04 -9.38858e+04 Temperature Pressure (bar) Constr. rmsd 3.05068e+02 -1.71804e+01 2.03969e-04 DD step 34016999 load imb.: force 20.5% Step Time Lambda 34017000 680340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03085e+03 1.20264e+04 3.41223e+01 5.36861e+01 -9.10265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45115e+04 -1.52952e+04 -1.25688e+05 3.18138e+04 -9.38744e+04 Temperature Pressure (bar) Constr. rmsd 3.04314e+02 2.87464e+01 1.91266e-04 DD step 34017499 load imb.: force 20.7% Step Time Lambda 34017500 680350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01929e+03 1.22485e+04 3.75548e+01 6.50722e+01 -9.11655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46169e+04 -1.52687e+04 -1.25681e+05 3.10857e+04 -9.45950e+04 Temperature Pressure (bar) Constr. rmsd 2.97350e+02 -6.70744e+01 1.86379e-04 DD step 34017999 load imb.: force 19.0% Step Time Lambda 34018000 680360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99882e+03 1.21424e+04 3.77991e+01 5.69946e+01 -9.07738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43774e+04 -1.52889e+04 -1.25204e+05 3.12128e+04 -9.39912e+04 Temperature Pressure (bar) Constr. rmsd 2.98566e+02 -1.82822e+01 2.02834e-04 DD step 34018499 load imb.: force 19.4% Step Time Lambda 34018500 680370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32851e+03 1.20748e+04 2.83749e+01 6.27308e+01 -9.09344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45233e+04 -1.52672e+04 -1.25230e+05 3.13526e+04 -9.38779e+04 Temperature Pressure (bar) Constr. rmsd 2.99903e+02 6.54588e+01 2.05596e-04 DD step 34018999 load imb.: force 17.5% Step Time Lambda 34019000 680380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17067e+03 1.23238e+04 2.22318e+01 7.96374e+01 -9.09177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43638e+04 -1.52644e+04 -1.24950e+05 3.09715e+04 -9.39781e+04 Temperature Pressure (bar) Constr. rmsd 2.96257e+02 2.75549e+00 1.80499e-04 DD step 34019499 load imb.: force 20.5% Step Time Lambda 34019500 680390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09385e+03 1.21832e+04 4.88507e+01 4.71811e+01 -9.03670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47553e+04 -1.52165e+04 -1.24966e+05 3.17583e+04 -9.32075e+04 Temperature Pressure (bar) Constr. rmsd 3.03784e+02 8.69399e+01 1.98371e-04 DD step 34019999 load imb.: force 22.2% Step Time Lambda 34020000 680400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08736e+03 1.24818e+04 5.26985e+01 5.19397e+01 -9.05175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47608e+04 -1.53173e+04 -1.24922e+05 3.14609e+04 -9.34610e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 -1.16213e+01 2.05247e-04 DD step 34020499 load imb.: force 16.9% Step Time Lambda 34020500 680410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82940e+03 1.21998e+04 4.25512e+01 5.32055e+01 -9.04688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47701e+04 -1.52078e+04 -1.25322e+05 3.19429e+04 -9.33788e+04 Temperature Pressure (bar) Constr. rmsd 3.05549e+02 7.49573e+01 2.10636e-04 DD step 34020999 load imb.: force 20.6% Step Time Lambda 34021000 680420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13185e+03 1.21736e+04 2.78673e+01 7.11942e+01 -9.07545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50524e+04 -1.52387e+04 -1.25641e+05 3.14192e+04 -9.42218e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 1.57738e+02 1.93012e-04 DD step 34021499 load imb.: force 17.1% Step Time Lambda 34021500 680430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82611e+03 1.22212e+04 2.88294e+01 5.27246e+01 -9.04691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45272e+04 -1.51326e+04 -1.25000e+05 3.16862e+04 -9.33139e+04 Temperature Pressure (bar) Constr. rmsd 3.03093e+02 -3.26997e+01 1.89974e-04 DD step 34021999 load imb.: force 17.6% Step Time Lambda 34022000 680440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97943e+03 1.23236e+04 2.42096e+01 6.72348e+01 -9.11910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52342e+04 -1.51921e+04 -1.26223e+05 3.12407e+04 -9.49822e+04 Temperature Pressure (bar) Constr. rmsd 2.98833e+02 4.12138e+01 2.04731e-04 DD step 34022499 load imb.: force 20.0% Step Time Lambda 34022500 680450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02165e+03 1.22015e+04 4.22314e+01 5.22163e+01 -9.12165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53168e+04 -1.53625e+04 -1.26578e+05 3.15404e+04 -9.50378e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 5.40696e+00 1.95006e-04 DD step 34022999 load imb.: force 18.6% Step Time Lambda 34023000 680460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19626e+03 1.22496e+04 3.43910e+01 7.01572e+01 -9.12836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44310e+04 -1.53419e+04 -1.25506e+05 3.12352e+04 -9.42708e+04 Temperature Pressure (bar) Constr. rmsd 2.98780e+02 -4.77453e+01 1.87516e-04 DD step 34023499 load imb.: force 19.7% Step Time Lambda 34023500 680470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08375e+03 1.22291e+04 6.68482e+01 7.50213e+01 -9.07784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49536e+04 -1.52472e+04 -1.25525e+05 3.16087e+04 -9.39158e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 -2.36588e+01 2.07336e-04 DD step 34023999 load imb.: force 17.0% Step Time Lambda 34024000 680480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17999e+03 1.22600e+04 2.50322e+01 5.20990e+01 -9.08531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55930e+04 -1.53247e+04 -1.26254e+05 3.13026e+04 -9.49511e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 1.77442e+01 1.97831e-04 DD step 34024499 load imb.: force 18.9% Step Time Lambda 34024500 680490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00868e+03 1.21876e+04 3.55760e+01 5.46447e+01 -9.12778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47728e+04 -1.52754e+04 -1.26039e+05 3.12073e+04 -9.48322e+04 Temperature Pressure (bar) Constr. rmsd 2.98513e+02 3.58368e+01 1.95862e-04 DD step 34024999 load imb.: force 17.9% Step Time Lambda 34025000 680500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09560e+03 1.23437e+04 2.93217e+01 5.10312e+01 -9.14804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51537e+04 -1.52616e+04 -1.26376e+05 3.12607e+04 -9.51154e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 2.84152e+01 1.87318e-04 DD step 34025499 load imb.: force 18.3% Step Time Lambda 34025500 680510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05974e+03 1.23512e+04 5.25538e+01 6.50599e+01 -9.14898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46886e+04 -1.53188e+04 -1.25969e+05 3.14491e+04 -9.45195e+04 Temperature Pressure (bar) Constr. rmsd 3.00826e+02 3.19606e+01 2.01285e-04 DD step 34025999 load imb.: force 18.9% Step Time Lambda 34026000 680520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12157e+03 1.21388e+04 3.73024e+01 4.69058e+01 -9.13745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47535e+04 -1.52883e+04 -1.26072e+05 3.13111e+04 -9.47605e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 1.13355e+02 1.92643e-04 DD step 34026499 load imb.: force 22.0% Step Time Lambda 34026500 680530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05318e+03 1.22193e+04 3.93780e+01 6.39579e+01 -9.08053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43897e+04 -1.51639e+04 -1.24983e+05 3.17063e+04 -9.32767e+04 Temperature Pressure (bar) Constr. rmsd 3.03286e+02 2.05168e+01 2.01436e-04 DD step 34026999 load imb.: force 22.7% Step Time Lambda 34027000 680540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09403e+03 1.21281e+04 2.43214e+01 6.79244e+01 -9.09713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48441e+04 -1.51609e+04 -1.25662e+05 3.18734e+04 -9.37885e+04 Temperature Pressure (bar) Constr. rmsd 3.04885e+02 3.71611e+01 1.95291e-04 DD step 34027499 load imb.: force 15.8% Step Time Lambda 34027500 680550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01374e+03 1.21895e+04 4.41864e+01 5.75337e+01 -9.09401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51277e+04 -1.53200e+04 -1.26083e+05 3.15098e+04 -9.45730e+04 Temperature Pressure (bar) Constr. rmsd 3.01407e+02 1.94004e+01 2.03147e-04 DD step 34027999 load imb.: force 18.5% Step Time Lambda 34028000 680560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89398e+03 1.22649e+04 3.82836e+01 6.54062e+01 -9.06546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50520e+04 -1.52753e+04 -1.25719e+05 3.12628e+04 -9.44566e+04 Temperature Pressure (bar) Constr. rmsd 2.99044e+02 4.87823e+01 1.81804e-04 DD step 34028499 load imb.: force 19.1% Step Time Lambda 34028500 680570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10449e+03 1.20083e+04 3.48057e+01 7.16073e+01 -9.08783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52864e+04 -1.52780e+04 -1.26223e+05 3.08830e+04 -9.53405e+04 Temperature Pressure (bar) Constr. rmsd 2.95411e+02 2.35800e+01 1.86160e-04 DD step 34028999 load imb.: force 20.0% Step Time Lambda 34029000 680580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23079e+03 1.22348e+04 6.62061e+01 6.52697e+01 -9.12829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47749e+04 -1.53334e+04 -1.25794e+05 3.14257e+04 -9.43684e+04 Temperature Pressure (bar) Constr. rmsd 3.00602e+02 5.39596e+01 1.92828e-04 DD step 34029499 load imb.: force 21.4% Step Time Lambda 34029500 680590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12950e+03 1.20023e+04 3.15226e+01 9.15721e+01 -9.11714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42759e+04 -1.52335e+04 -1.25426e+05 3.14485e+04 -9.39774e+04 Temperature Pressure (bar) Constr. rmsd 3.00820e+02 -3.52612e+01 2.01231e-04 DD step 34029999 load imb.: force 22.0% Step Time Lambda 34030000 680600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99056e+03 1.22642e+04 4.46233e+01 4.81377e+01 -9.02421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48366e+04 -1.51270e+04 -1.24858e+05 3.13577e+04 -9.35004e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 7.27522e+01 1.81135e-04 DD step 34030499 load imb.: force 22.1% Step Time Lambda 34030500 680610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98714e+03 1.22789e+04 4.01325e+01 7.77978e+01 -9.11828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49330e+04 -1.52690e+04 -1.26001e+05 3.17131e+04 -9.42877e+04 Temperature Pressure (bar) Constr. rmsd 3.03351e+02 5.28877e+01 1.94710e-04 DD step 34030999 load imb.: force 22.2% Step Time Lambda 34031000 680620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17532e+03 1.21825e+04 3.86474e+01 3.55129e+01 -9.07658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47579e+04 -1.53141e+04 -1.25406e+05 3.15799e+04 -9.38259e+04 Temperature Pressure (bar) Constr. rmsd 3.02077e+02 1.46118e+01 2.02437e-04 DD step 34031499 load imb.: force 19.7% Step Time Lambda 34031500 680630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93865e+03 1.22675e+04 3.59326e+01 6.15751e+01 -9.09975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54186e+04 -1.53130e+04 -1.26425e+05 3.11243e+04 -9.53011e+04 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 7.17509e+01 2.04761e-04 DD step 34031999 load imb.: force 17.5% Step Time Lambda 34032000 680640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97784e+03 1.20772e+04 4.05698e+01 5.34373e+01 -9.15622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39037e+04 -1.51425e+04 -1.25459e+05 3.16524e+04 -9.38069e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 -6.52569e+01 1.92474e-04 DD step 34032499 load imb.: force 18.9% Step Time Lambda 34032500 680650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02165e+03 1.22981e+04 3.17871e+01 7.32111e+01 -9.11250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47834e+04 -1.54186e+04 -1.25902e+05 3.13368e+04 -9.45654e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 3.54583e+01 2.00676e-04 DD step 34032999 load imb.: force 21.3% Step Time Lambda 34033000 680660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08366e+03 1.22047e+04 4.58131e+01 6.65551e+01 -9.11995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47116e+04 -1.52522e+04 -1.25763e+05 3.08321e+04 -9.49304e+04 Temperature Pressure (bar) Constr. rmsd 2.94924e+02 -2.50253e+01 1.86028e-04 DD step 34033499 load imb.: force 20.6% Step Time Lambda 34033500 680670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10941e+03 1.21095e+04 4.90200e+01 5.36218e+01 -9.10998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47262e+04 -1.52225e+04 -1.25727e+05 3.14154e+04 -9.43116e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 4.82797e+01 2.04736e-04 DD step 34033999 load imb.: force 19.8% Step Time Lambda 34034000 680680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13184e+03 1.22154e+04 4.88668e+01 4.16502e+01 -9.09934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50890e+04 -1.52985e+04 -1.25943e+05 3.11633e+04 -9.47799e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 9.46558e+00 1.94983e-04 DD step 34034499 load imb.: force 20.5% Step Time Lambda 34034500 680690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01614e+03 1.23683e+04 3.15642e+01 4.72615e+01 -9.14469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51696e+04 -1.53073e+04 -1.26461e+05 3.13823e+04 -9.50782e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 -7.23516e+01 1.97914e-04 DD step 34034999 load imb.: force 18.4% Step Time Lambda 34035000 680700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13575e+03 1.23969e+04 3.57193e+01 6.78952e+01 -9.13654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51300e+04 -1.55009e+04 -1.26360e+05 3.11922e+04 -9.51679e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 8.12233e+01 1.91827e-04 DD step 34035499 load imb.: force 19.3% Step Time Lambda 34035500 680710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16162e+03 1.22796e+04 4.00739e+01 5.84231e+01 -9.14891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51962e+04 -1.53563e+04 -1.26502e+05 3.13208e+04 -9.51809e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 7.89264e+00 1.90246e-04 DD step 34035999 load imb.: force 20.3% Step Time Lambda 34036000 680720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13346e+03 1.22321e+04 4.08705e+01 7.37768e+01 -9.12282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45292e+04 -1.53106e+04 -1.25588e+05 3.06709e+04 -9.49168e+04 Temperature Pressure (bar) Constr. rmsd 2.93382e+02 1.82044e+01 1.95910e-04 DD step 34036499 load imb.: force 21.7% Step Time Lambda 34036500 680730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22748e+03 1.22227e+04 3.37135e+01 8.36838e+01 -9.09843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49682e+04 -1.52757e+04 -1.25661e+05 3.10057e+04 -9.46549e+04 Temperature Pressure (bar) Constr. rmsd 2.96585e+02 -8.34035e-01 2.11855e-04 DD step 34036999 load imb.: force 23.5% Step Time Lambda 34037000 680740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03144e+03 1.22136e+04 4.23302e+01 8.79702e+01 -9.08810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47805e+04 -1.51864e+04 -1.25473e+05 3.15438e+04 -9.39288e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 5.77508e+01 1.96757e-04 DD step 34037499 load imb.: force 19.6% Step Time Lambda 34037500 680750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04089e+03 1.21801e+04 4.45601e+01 4.25366e+01 -9.14586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47513e+04 -1.52601e+04 -1.26162e+05 3.11345e+04 -9.50274e+04 Temperature Pressure (bar) Constr. rmsd 2.97817e+02 3.09129e+01 1.99976e-04 DD step 34037999 load imb.: force 20.6% Step Time Lambda 34038000 680760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96283e+03 1.21790e+04 3.02574e+01 6.28679e+01 -9.07398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50123e+04 -1.54009e+04 -1.25918e+05 3.11728e+04 -9.47453e+04 Temperature Pressure (bar) Constr. rmsd 2.98183e+02 -3.30635e+01 1.90992e-04 DD step 34038499 load imb.: force 21.7% Step Time Lambda 34038500 680770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95425e+03 1.20649e+04 4.79082e+01 6.10029e+01 -9.07029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47098e+04 -1.51384e+04 -1.25423e+05 3.14182e+04 -9.40048e+04 Temperature Pressure (bar) Constr. rmsd 3.00530e+02 8.35952e+01 2.04885e-04 DD step 34038999 load imb.: force 22.1% Step Time Lambda 34039000 680780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93171e+03 1.21415e+04 3.42186e+01 5.34532e+01 -9.06798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46055e+04 -1.52601e+04 -1.25385e+05 3.13250e+04 -9.40596e+04 Temperature Pressure (bar) Constr. rmsd 2.99638e+02 2.77228e+01 2.07622e-04 DD step 34039499 load imb.: force 25.1% Step Time Lambda 34039500 680790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94956e+03 1.23324e+04 4.39461e+01 7.48311e+01 -9.12353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49462e+04 -1.53459e+04 -1.26127e+05 3.09432e+04 -9.51834e+04 Temperature Pressure (bar) Constr. rmsd 2.95987e+02 1.76447e+02 1.98272e-04 DD step 34039999 load imb.: force 20.0% Step Time Lambda 34040000 680800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98157e+03 1.22388e+04 3.38088e+01 6.01554e+01 -9.15961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53743e+04 -1.53165e+04 -1.26972e+05 3.15451e+04 -9.54274e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 8.53031e+01 2.01841e-04 DD step 34040499 load imb.: force 18.1% Step Time Lambda 34040500 680810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17586e+03 1.23419e+04 4.17266e+01 4.92479e+01 -9.15424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48002e+04 -1.53426e+04 -1.26076e+05 3.14199e+04 -9.46565e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 -7.31667e+01 1.95951e-04 DD step 34040999 load imb.: force 16.9% Step Time Lambda 34041000 680820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94525e+03 1.23141e+04 2.93640e+01 5.85347e+01 -9.14837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53795e+04 -1.53199e+04 -1.26836e+05 3.14944e+04 -9.53416e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 8.70395e+00 1.96731e-04 DD step 34041499 load imb.: force 20.5% Step Time Lambda 34041500 680830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15648e+03 1.23184e+04 4.50508e+01 7.15738e+01 -9.15422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48159e+04 -1.54391e+04 -1.26206e+05 3.12812e+04 -9.49245e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 -5.63787e+01 1.92530e-04 DD step 34041999 load imb.: force 19.3% Step Time Lambda 34042000 680840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10094e+03 1.20137e+04 5.71361e+01 4.58259e+01 -9.11157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44966e+04 -1.52453e+04 -1.25640e+05 3.10028e+04 -9.46372e+04 Temperature Pressure (bar) Constr. rmsd 2.96557e+02 -1.37661e+02 1.94422e-04 DD step 34042499 load imb.: force 19.5% Step Time Lambda 34042500 680850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04727e+03 1.22009e+04 4.04471e+01 7.64259e+01 -9.04454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47912e+04 -1.53099e+04 -1.25181e+05 3.12732e+04 -9.39082e+04 Temperature Pressure (bar) Constr. rmsd 2.99143e+02 -3.74642e+01 1.98391e-04 DD step 34042999 load imb.: force 18.7% Step Time Lambda 34043000 680860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05733e+03 1.22699e+04 2.90296e+01 7.40632e+01 -9.11294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51203e+04 -1.53761e+04 -1.26195e+05 3.10541e+04 -9.51412e+04 Temperature Pressure (bar) Constr. rmsd 2.97048e+02 -1.87132e+01 1.96164e-04 DD step 34043499 load imb.: force 18.4% Step Time Lambda 34043500 680870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89608e+03 1.21092e+04 3.97917e+01 5.85735e+01 -9.17083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45103e+04 -1.51406e+04 -1.26256e+05 3.14923e+04 -9.47633e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 2.26822e+01 1.95775e-04 DD step 34043999 load imb.: force 19.6% Step Time Lambda 34044000 680880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11821e+03 1.21268e+04 4.18098e+01 5.54888e+01 -9.15122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46139e+04 -1.54010e+04 -1.26185e+05 3.09434e+04 -9.52414e+04 Temperature Pressure (bar) Constr. rmsd 2.95988e+02 -2.81322e+01 1.92478e-04 DD step 34044499 load imb.: force 21.0% Step Time Lambda 34044500 680890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97165e+03 1.22357e+04 4.47050e+01 7.06207e+01 -9.05252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48264e+04 -1.51845e+04 -1.25214e+05 3.16876e+04 -9.35260e+04 Temperature Pressure (bar) Constr. rmsd 3.03107e+02 8.92230e+01 1.88878e-04 DD step 34044999 load imb.: force 21.7% Step Time Lambda 34045000 680900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86385e+03 1.22405e+04 3.65010e+01 5.25196e+01 -9.07029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45710e+04 -1.52073e+04 -1.25288e+05 3.11395e+04 -9.41484e+04 Temperature Pressure (bar) Constr. rmsd 2.97864e+02 -1.39626e+01 1.89291e-04 DD step 34045499 load imb.: force 21.9% Step Time Lambda 34045500 680910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87172e+03 1.23868e+04 2.55835e+01 7.16035e+01 -9.05052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54749e+04 -1.51991e+04 -1.25823e+05 3.18246e+04 -9.39989e+04 Temperature Pressure (bar) Constr. rmsd 3.04418e+02 1.62155e+01 2.03403e-04 DD step 34045999 load imb.: force 22.4% Step Time Lambda 34046000 680920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88439e+03 1.19836e+04 6.03511e+01 4.80183e+01 -9.13969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41854e+04 -1.51691e+04 -1.25775e+05 3.17775e+04 -9.39975e+04 Temperature Pressure (bar) Constr. rmsd 3.03967e+02 7.39800e+01 1.97698e-04 DD step 34046499 load imb.: force 19.1% Step Time Lambda 34046500 680930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10656e+03 1.21310e+04 3.32158e+01 8.55948e+01 -9.11289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50556e+04 -1.52626e+04 -1.26091e+05 3.15294e+04 -9.45613e+04 Temperature Pressure (bar) Constr. rmsd 3.01594e+02 8.01331e+01 2.04631e-04 DD step 34046999 load imb.: force 18.1% Step Time Lambda 34047000 680940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00408e+03 1.20991e+04 2.05710e+01 7.30406e+01 -9.07896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44272e+04 -1.51058e+04 -1.25126e+05 3.13215e+04 -9.38043e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 -1.44268e+01 1.86449e-04 DD step 34047499 load imb.: force 19.2% Step Time Lambda 34047500 680950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95977e+03 1.22342e+04 3.90875e+01 4.69477e+01 -9.10406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48834e+04 -1.51147e+04 -1.25759e+05 3.14828e+04 -9.42760e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 -3.62102e+01 2.04136e-04 DD step 34047999 load imb.: force 19.3% Step Time Lambda 34048000 680960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96200e+03 1.22842e+04 3.95057e+01 9.56215e+01 -9.08368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52329e+04 -1.52935e+04 -1.25982e+05 3.14803e+04 -9.45016e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 3.38613e+00 2.05213e-04 DD step 34048499 load imb.: force 17.6% Step Time Lambda 34048500 680970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05010e+03 1.21348e+04 2.96272e+01 4.37405e+01 -9.11435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47446e+04 -1.52015e+04 -1.25831e+05 3.11058e+04 -9.47254e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 -1.97968e+01 1.95226e-04 DD step 34048999 load imb.: force 20.1% Step Time Lambda 34049000 680980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97874e+03 1.23616e+04 4.05380e+01 5.77329e+01 -9.10557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50833e+04 -1.52982e+04 -1.25998e+05 3.12270e+04 -9.47715e+04 Temperature Pressure (bar) Constr. rmsd 2.98701e+02 -3.92024e+01 2.03753e-04 DD step 34049499 load imb.: force 22.9% Step Time Lambda 34049500 680990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15694e+03 1.21964e+04 3.51419e+01 8.05558e+01 -9.10409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48605e+04 -1.52851e+04 -1.25717e+05 3.14201e+04 -9.42973e+04 Temperature Pressure (bar) Constr. rmsd 3.00548e+02 -4.13077e+01 1.86595e-04 DD step 34049999 load imb.: force 17.7% Step Time Lambda 34050000 681000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23876e+03 1.21332e+04 3.08417e+01 6.11607e+01 -9.06317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51460e+04 -1.52867e+04 -1.25600e+05 3.10562e+04 -9.45442e+04 Temperature Pressure (bar) Constr. rmsd 2.97068e+02 -8.93561e-03 1.98392e-04 DD step 34050499 load imb.: force 19.6% Step Time Lambda 34050500 681010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13901e+03 1.23992e+04 1.99269e+01 6.25821e+01 -9.11267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53265e+04 -1.53988e+04 -1.26231e+05 3.10657e+04 -9.51656e+04 Temperature Pressure (bar) Constr. rmsd 2.97158e+02 1.61706e+01 2.05463e-04 DD step 34050999 load imb.: force 19.2% Step Time Lambda 34051000 681020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11640e+03 1.21295e+04 2.69482e+01 6.19778e+01 -9.08971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42215e+04 -1.52271e+04 -1.25011e+05 3.07752e+04 -9.42357e+04 Temperature Pressure (bar) Constr. rmsd 2.94380e+02 1.63856e+01 1.94547e-04 DD step 34051499 load imb.: force 22.0% Step Time Lambda 34051500 681030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08118e+03 1.20168e+04 4.08096e+01 6.56370e+01 -9.15031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40729e+04 -1.51070e+04 -1.25478e+05 3.16391e+04 -9.38394e+04 Temperature Pressure (bar) Constr. rmsd 3.02643e+02 -9.26022e+01 2.02611e-04 DD step 34051999 load imb.: force 18.8% Step Time Lambda 34052000 681040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97097e+03 1.23299e+04 4.41060e+01 5.71862e+01 -9.16334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51674e+04 -1.52771e+04 -1.26676e+05 3.11951e+04 -9.54806e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 -8.82328e+01 1.95955e-04 DD step 34052499 load imb.: force 19.0% Step Time Lambda 34052500 681050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95982e+03 1.21326e+04 3.85698e+01 4.71792e+01 -9.15916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44870e+04 -1.53377e+04 -1.26238e+05 3.11321e+04 -9.51060e+04 Temperature Pressure (bar) Constr. rmsd 2.97793e+02 -9.62712e+01 1.88865e-04 DD step 34052999 load imb.: force 20.4% Step Time Lambda 34053000 681060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86528e+03 1.24407e+04 4.13574e+01 4.73996e+01 -9.08915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52479e+04 -1.51764e+04 -1.25921e+05 3.09816e+04 -9.49395e+04 Temperature Pressure (bar) Constr. rmsd 2.96354e+02 -2.48462e+01 1.98175e-04 DD step 34053499 load imb.: force 19.1% Step Time Lambda 34053500 681070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16347e+03 1.21379e+04 3.70006e+01 5.76228e+01 -9.12917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52215e+04 -1.53138e+04 -1.26431e+05 3.10241e+04 -9.54070e+04 Temperature Pressure (bar) Constr. rmsd 2.96761e+02 -5.52059e+01 1.92413e-04 DD step 34053999 load imb.: force 21.2% Step Time Lambda 34054000 681080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90300e+03 1.23569e+04 2.78286e+01 5.28487e+01 -9.09615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50306e+04 -1.52193e+04 -1.25871e+05 3.11951e+04 -9.46757e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 4.40449e+00 1.98692e-04 DD step 34054499 load imb.: force 19.0% Step Time Lambda 34054500 681090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16631e+03 1.22899e+04 3.03459e+01 5.48209e+01 -9.08949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46622e+04 -1.51345e+04 -1.25150e+05 3.14248e+04 -9.37253e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 6.02072e+00 1.99160e-04 DD step 34054999 load imb.: force 20.8% Step Time Lambda 34055000 681100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90015e+03 1.22782e+04 2.52269e+01 4.84618e+01 -9.05851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48724e+04 -1.53005e+04 -1.25506e+05 3.10277e+04 -9.44782e+04 Temperature Pressure (bar) Constr. rmsd 2.96795e+02 2.70304e+01 2.10804e-04 DD step 34055499 load imb.: force 23.1% Step Time Lambda 34055500 681110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89025e+03 1.23089e+04 3.57797e+01 5.47839e+01 -9.08595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47383e+04 -1.52956e+04 -1.25604e+05 3.15942e+04 -9.40095e+04 Temperature Pressure (bar) Constr. rmsd 3.02214e+02 -3.38926e+00 1.99129e-04 DD step 34055999 load imb.: force 18.4% Step Time Lambda 34056000 681120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93034e+03 1.21525e+04 2.85494e+01 5.47557e+01 -9.11140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47132e+04 -1.52547e+04 -1.25916e+05 3.05126e+04 -9.54031e+04 Temperature Pressure (bar) Constr. rmsd 2.91868e+02 -6.57073e+01 1.97739e-04 DD step 34056499 load imb.: force 18.6% Step Time Lambda 34056500 681130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06345e+03 1.22700e+04 4.59733e+01 6.52302e+01 -9.12120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46869e+04 -1.51996e+04 -1.25654e+05 3.16460e+04 -9.40079e+04 Temperature Pressure (bar) Constr. rmsd 3.02709e+02 1.13705e+01 1.93983e-04 DD step 34056999 load imb.: force 17.7% Step Time Lambda 34057000 681140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89010e+03 1.21162e+04 2.70807e+01 6.58695e+01 -9.07976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46618e+04 -1.51098e+04 -1.25470e+05 3.11203e+04 -9.43496e+04 Temperature Pressure (bar) Constr. rmsd 2.97681e+02 -2.60992e+00 1.85525e-04 DD step 34057499 load imb.: force 20.7% Step Time Lambda 34057500 681150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04275e+03 1.22930e+04 3.05361e+01 7.26115e+01 -9.15074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48269e+04 -1.52615e+04 -1.26157e+05 3.16022e+04 -9.45547e+04 Temperature Pressure (bar) Constr. rmsd 3.02290e+02 2.13545e+00 1.92698e-04 DD step 34057999 load imb.: force 16.3% Step Time Lambda 34058000 681160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87761e+03 1.24292e+04 3.97174e+01 5.69695e+01 -9.09036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52586e+04 -1.53087e+04 -1.26067e+05 3.13282e+04 -9.47392e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 -8.88814e+00 1.98497e-04 DD step 34058499 load imb.: force 19.6% Step Time Lambda 34058500 681170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03365e+03 1.23226e+04 4.34405e+01 6.18689e+01 -9.11536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52517e+04 -1.51478e+04 -1.26092e+05 3.09400e+04 -9.51516e+04 Temperature Pressure (bar) Constr. rmsd 2.95956e+02 -7.59372e+00 1.99096e-04 DD step 34058999 load imb.: force 18.6% Step Time Lambda 34059000 681180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13200e+03 1.21456e+04 3.27728e+01 7.31448e+01 -9.10407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46471e+04 -1.52061e+04 -1.25510e+05 3.16169e+04 -9.38935e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 -5.51658e+01 1.95578e-04 DD step 34059499 load imb.: force 21.8% Step Time Lambda 34059500 681190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21443e+03 1.20520e+04 3.07249e+01 7.42446e+01 -9.09494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47561e+04 -1.52300e+04 -1.25564e+05 3.10088e+04 -9.45552e+04 Temperature Pressure (bar) Constr. rmsd 2.96615e+02 -6.08987e+01 1.88197e-04 DD step 34059999 load imb.: force 21.5% Step Time Lambda 34060000 681200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08061e+03 1.23738e+04 4.83508e+01 6.83234e+01 -9.09915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53874e+04 -1.53238e+04 -1.26132e+05 3.11489e+04 -9.49828e+04 Temperature Pressure (bar) Constr. rmsd 2.97955e+02 -5.74294e+01 1.86860e-04 DD step 34060499 load imb.: force 19.3% Step Time Lambda 34060500 681210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04409e+03 1.22913e+04 3.82455e+01 4.90634e+01 -9.08793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48278e+04 -1.53134e+04 -1.25598e+05 3.12480e+04 -9.43497e+04 Temperature Pressure (bar) Constr. rmsd 2.98902e+02 7.03736e+01 1.92190e-04 DD step 34060999 load imb.: force 20.0% Step Time Lambda 34061000 681220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03985e+03 1.21905e+04 4.20088e+01 9.02908e+01 -9.00197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54779e+04 -1.53346e+04 -1.25470e+05 3.14255e+04 -9.40441e+04 Temperature Pressure (bar) Constr. rmsd 3.00600e+02 -1.98087e+01 1.92852e-04 DD step 34061499 load imb.: force 21.8% Step Time Lambda 34061500 681230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15307e+03 1.23886e+04 4.98737e+01 5.13716e+01 -9.13959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47882e+04 -1.51260e+04 -1.25667e+05 3.13414e+04 -9.43258e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 -1.13019e+02 2.01981e-04 DD step 34061999 load imb.: force 18.8% Step Time Lambda 34062000 681240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15882e+03 1.23813e+04 4.79206e+01 7.93365e+01 -9.16946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42856e+04 -1.53080e+04 -1.25621e+05 3.13982e+04 -9.42227e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 3.46079e+01 2.03979e-04 DD step 34062499 load imb.: force 19.6% Step Time Lambda 34062500 681250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94886e+03 1.22117e+04 2.40906e+01 9.16285e+01 -9.10948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41658e+04 -1.52251e+04 -1.25209e+05 3.08440e+04 -9.43653e+04 Temperature Pressure (bar) Constr. rmsd 2.95038e+02 -1.29406e+01 2.20043e-04 DD step 34062999 load imb.: force 22.1% Step Time Lambda 34063000 681260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97536e+03 1.26245e+04 2.31204e+01 8.10765e+01 -9.07929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54571e+04 -1.54015e+04 -1.25947e+05 3.13748e+04 -9.45726e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 9.86798e+01 1.95024e-04 DD step 34063499 load imb.: force 24.1% Step Time Lambda 34063500 681270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00055e+03 1.22523e+04 4.87345e+01 4.87042e+01 -9.08546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51874e+04 -1.52780e+04 -1.25970e+05 3.10935e+04 -9.48761e+04 Temperature Pressure (bar) Constr. rmsd 2.97424e+02 -1.88922e+01 1.90434e-04 DD step 34063999 load imb.: force 21.9% Step Time Lambda 34064000 681280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05688e+03 1.22697e+04 2.17927e+01 7.02131e+01 -9.06044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48884e+04 -1.53858e+04 -1.25460e+05 3.10773e+04 -9.43827e+04 Temperature Pressure (bar) Constr. rmsd 2.97269e+02 -2.51508e+01 1.92232e-04 DD step 34064499 load imb.: force 18.6% Step Time Lambda 34064500 681290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06132e+03 1.22902e+04 5.56058e+01 5.26269e+01 -9.09956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48614e+04 -1.53027e+04 -1.25700e+05 3.07776e+04 -9.49223e+04 Temperature Pressure (bar) Constr. rmsd 2.94403e+02 -7.40389e+00 2.14561e-04 DD step 34064999 load imb.: force 24.1% Step Time Lambda 34065000 681300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95425e+03 1.22676e+04 4.57671e+01 6.90509e+01 -9.10003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47286e+04 -1.51907e+04 -1.25583e+05 3.12457e+04 -9.43372e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 -5.29585e+01 1.89830e-04 DD step 34065499 load imb.: force 22.3% Step Time Lambda 34065500 681310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00865e+03 1.21674e+04 2.54302e+01 5.37959e+01 -9.06638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49395e+04 -1.51546e+04 -1.25503e+05 3.17417e+04 -9.37609e+04 Temperature Pressure (bar) Constr. rmsd 3.03625e+02 5.07032e+01 1.84366e-04 DD step 34065999 load imb.: force 17.6% Step Time Lambda 34066000 681320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02545e+03 1.24273e+04 3.18406e+01 6.97557e+01 -9.08564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47934e+04 -1.54466e+04 -1.25542e+05 3.15974e+04 -9.39447e+04 Temperature Pressure (bar) Constr. rmsd 3.02245e+02 -4.63103e+01 2.00785e-04 DD step 34066499 load imb.: force 20.7% Step Time Lambda 34066500 681330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92509e+03 1.19676e+04 4.05442e+01 7.09633e+01 -9.08733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44506e+04 -1.49795e+04 -1.25299e+05 3.13378e+04 -9.39614e+04 Temperature Pressure (bar) Constr. rmsd 2.99761e+02 -1.76542e+01 1.88268e-04 DD step 34066999 load imb.: force 19.8% Step Time Lambda 34067000 681340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06111e+03 1.23481e+04 3.67657e+01 7.30305e+01 -9.10068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46181e+04 -1.53349e+04 -1.25441e+05 3.16363e+04 -9.38044e+04 Temperature Pressure (bar) Constr. rmsd 3.02617e+02 -6.29196e+01 1.97325e-04 DD step 34067499 load imb.: force 20.9% Step Time Lambda 34067500 681350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06625e+03 1.22466e+04 4.27080e+01 3.44657e+01 -9.12479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45105e+04 -1.51381e+04 -1.25506e+05 3.19713e+04 -9.35352e+04 Temperature Pressure (bar) Constr. rmsd 3.05821e+02 1.45319e+00 2.05066e-04 DD step 34067999 load imb.: force 19.2% Step Time Lambda 34068000 681360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05024e+03 1.20561e+04 6.06032e+01 5.79622e+01 -9.10143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49685e+04 -1.51344e+04 -1.25892e+05 3.12793e+04 -9.46130e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 6.77626e+01 1.91786e-04 DD step 34068499 load imb.: force 18.0% Step Time Lambda 34068500 681370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89011e+03 1.22629e+04 2.90300e+01 4.30774e+01 -9.03635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46961e+04 -1.52206e+04 -1.25055e+05 3.14173e+04 -9.36378e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 -3.68769e+01 2.01665e-04 DD step 34068999 load imb.: force 18.7% Step Time Lambda 34069000 681380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15251e+03 1.23416e+04 2.69711e+01 5.08231e+01 -9.08323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45186e+04 -1.53174e+04 -1.25096e+05 3.15221e+04 -9.35742e+04 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 8.37188e+01 1.97021e-04 DD step 34069499 load imb.: force 20.3% Step Time Lambda 34069500 681390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13756e+03 1.25255e+04 4.05158e+01 6.26319e+01 -9.02373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50465e+04 -1.53590e+04 -1.24876e+05 3.16375e+04 -9.32389e+04 Temperature Pressure (bar) Constr. rmsd 3.02628e+02 -1.35451e+01 1.97243e-04 DD step 34069999 load imb.: force 18.7% Step Time Lambda 34070000 681400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91966e+03 1.24770e+04 2.21727e+01 6.63463e+01 -9.10064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45470e+04 -1.53124e+04 -1.25381e+05 3.13561e+04 -9.40245e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 1.96023e+01 1.88505e-04 DD step 34070499 load imb.: force 21.6% Step Time Lambda 34070500 681410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84242e+03 1.23159e+04 4.51416e+01 6.30418e+01 -9.08029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49526e+04 -1.52850e+04 -1.25774e+05 3.10407e+04 -9.47333e+04 Temperature Pressure (bar) Constr. rmsd 2.96920e+02 -8.42513e+01 1.90940e-04 DD step 34070999 load imb.: force 19.2% Step Time Lambda 34071000 681420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01510e+03 1.21980e+04 3.07981e+01 7.32222e+01 -9.12449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45462e+04 -1.53592e+04 -1.25833e+05 3.12292e+04 -9.46040e+04 Temperature Pressure (bar) Constr. rmsd 2.98723e+02 -1.66235e+01 1.89793e-04 DD step 34071499 load imb.: force 20.5% Step Time Lambda 34071500 681430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03141e+03 1.21896e+04 3.37430e+01 7.92812e+01 -9.09013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48332e+04 -1.52443e+04 -1.25645e+05 3.12633e+04 -9.43815e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 -1.33742e+02 1.92603e-04 DD step 34071999 load imb.: force 21.8% Step Time Lambda 34072000 681440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07141e+03 1.22514e+04 3.63226e+01 6.91501e+01 -9.11747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53607e+04 -1.52883e+04 -1.26395e+05 3.16530e+04 -9.47424e+04 Temperature Pressure (bar) Constr. rmsd 3.02776e+02 4.32889e+01 2.07869e-04 DD step 34072499 load imb.: force 22.0% Step Time Lambda 34072500 681450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14145e+03 1.22719e+04 3.43028e+01 6.79231e+01 -9.11129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47251e+04 -1.52882e+04 -1.25611e+05 3.11367e+04 -9.44739e+04 Temperature Pressure (bar) Constr. rmsd 2.97838e+02 -8.75012e+01 1.93631e-04 DD step 34072999 load imb.: force 21.2% Step Time Lambda 34073000 681460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31373e+03 1.20965e+04 2.66402e+01 5.98475e+01 -9.08423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50183e+04 -1.52092e+04 -1.25573e+05 3.13358e+04 -9.42373e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 -3.68534e+01 1.92131e-04 DD step 34073499 load imb.: force 21.4% Step Time Lambda 34073500 681470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88609e+03 1.24617e+04 2.82527e+01 5.09888e+01 -9.12322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49546e+04 -1.54014e+04 -1.26161e+05 3.18900e+04 -9.42711e+04 Temperature Pressure (bar) Constr. rmsd 3.05044e+02 -9.66613e+01 2.06482e-04 DD step 34073999 load imb.: force 20.7% Step Time Lambda 34074000 681480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99337e+03 1.23238e+04 5.22647e+01 8.33759e+01 -9.11710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50334e+04 -1.52440e+04 -1.25996e+05 3.13651e+04 -9.46304e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 4.97511e+01 2.01984e-04 DD step 34074499 load imb.: force 21.4% Step Time Lambda 34074500 681490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07025e+03 1.24716e+04 3.28674e+01 6.83326e+01 -9.11525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50308e+04 -1.53652e+04 -1.25905e+05 3.17400e+04 -9.41655e+04 Temperature Pressure (bar) Constr. rmsd 3.03609e+02 -4.35747e+01 1.94247e-04 DD step 34074999 load imb.: force 20.8% Step Time Lambda 34075000 681500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97714e+03 1.22326e+04 3.87627e+01 5.28037e+01 -9.05743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47093e+04 -1.51807e+04 -1.25163e+05 3.15477e+04 -9.36153e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 -8.93075e+01 2.01740e-04 DD step 34075499 load imb.: force 21.1% Step Time Lambda 34075500 681510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13883e+03 1.23104e+04 4.49286e+01 7.38191e+01 -9.09968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50399e+04 -1.53787e+04 -1.25847e+05 3.17936e+04 -9.40539e+04 Temperature Pressure (bar) Constr. rmsd 3.04121e+02 -2.23635e+01 2.07307e-04 DD step 34075999 load imb.: force 21.8% Step Time Lambda 34076000 681520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78765e+03 1.23444e+04 4.19256e+01 7.53783e+01 -9.09722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43774e+04 -1.52172e+04 -1.25318e+05 3.18738e+04 -9.34437e+04 Temperature Pressure (bar) Constr. rmsd 3.04889e+02 4.49419e+01 2.01753e-04 DD step 34076499 load imb.: force 21.5% Step Time Lambda 34076500 681530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02965e+03 1.24513e+04 3.39010e+01 8.38140e+01 -9.15329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52658e+04 -1.52431e+04 -1.26443e+05 3.15759e+04 -9.48672e+04 Temperature Pressure (bar) Constr. rmsd 3.02039e+02 2.10011e+01 2.04453e-04 DD step 34076999 load imb.: force 19.1% Step Time Lambda 34077000 681540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89326e+03 1.20902e+04 3.72971e+01 5.65842e+01 -9.11785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43995e+04 -1.53100e+04 -1.25811e+05 3.16721e+04 -9.41385e+04 Temperature Pressure (bar) Constr. rmsd 3.02959e+02 -4.33601e+01 1.92118e-04 DD step 34077499 load imb.: force 20.3% Step Time Lambda 34077500 681550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94272e+03 1.24236e+04 3.55307e+01 6.76803e+01 -9.01064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51661e+04 -1.53702e+04 -1.25173e+05 3.12469e+04 -9.39262e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 -6.90009e+01 1.92208e-04 DD step 34077999 load imb.: force 22.2% Step Time Lambda 34078000 681560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95776e+03 1.23781e+04 3.03177e+01 6.53875e+01 -9.12174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51193e+04 -1.53988e+04 -1.26304e+05 3.12501e+04 -9.50539e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 -5.83855e+01 1.96967e-04 DD step 34078499 load imb.: force 20.8% Step Time Lambda 34078500 681570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09985e+03 1.21428e+04 5.04567e+01 4.38284e+01 -9.08963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44353e+04 -1.50728e+04 -1.25067e+05 3.15031e+04 -9.35643e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 -3.51320e+01 2.01557e-04 DD step 34078999 load imb.: force 19.8% Step Time Lambda 34079000 681580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84145e+03 1.21132e+04 3.72670e+01 6.36515e+01 -9.12774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41966e+04 -1.52142e+04 -1.25633e+05 3.17511e+04 -9.38815e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 1.00062e+02 1.93976e-04 DD step 34079499 load imb.: force 21.2% Step Time Lambda 34079500 681590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17970e+03 1.21845e+04 4.51202e+01 6.69965e+01 -9.10673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48355e+04 -1.51748e+04 -1.25601e+05 3.15697e+04 -9.40316e+04 Temperature Pressure (bar) Constr. rmsd 3.01980e+02 -1.82373e+01 1.95399e-04 DD step 34079999 load imb.: force 18.4% Step Time Lambda 34080000 681600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87721e+03 1.22713e+04 3.50495e+01 5.97410e+01 -9.11540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49146e+04 -1.52160e+04 -1.26041e+05 3.10896e+04 -9.49518e+04 Temperature Pressure (bar) Constr. rmsd 2.97387e+02 1.71960e+01 2.07836e-04 DD step 34080499 load imb.: force 17.3% Step Time Lambda 34080500 681610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06692e+03 1.22371e+04 3.52728e+01 6.75742e+01 -9.07428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48640e+04 -1.52911e+04 -1.25491e+05 3.11374e+04 -9.43536e+04 Temperature Pressure (bar) Constr. rmsd 2.97845e+02 5.79818e+01 1.86914e-04 DD step 34080999 load imb.: force 23.9% Step Time Lambda 34081000 681620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03755e+03 1.21936e+04 3.90381e+01 5.41523e+01 -9.08804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43551e+04 -1.52814e+04 -1.25193e+05 3.14430e+04 -9.37495e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 5.15058e+00 1.82875e-04 DD step 34081499 load imb.: force 24.1% Step Time Lambda 34081500 681630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94954e+03 1.24046e+04 3.86258e+01 4.17096e+01 -9.06842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49972e+04 -1.52941e+04 -1.25541e+05 3.14617e+04 -9.40793e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 -5.11071e+01 1.90010e-04 DD step 34081999 load imb.: force 19.4% Step Time Lambda 34082000 681640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00789e+03 1.23792e+04 3.78867e+01 6.88573e+01 -9.06037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51288e+04 -1.53029e+04 -1.25542e+05 3.16378e+04 -9.39038e+04 Temperature Pressure (bar) Constr. rmsd 3.02631e+02 6.40249e+01 1.87741e-04 DD step 34082499 load imb.: force 19.6% Step Time Lambda 34082500 681650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80585e+03 1.23295e+04 3.00203e+01 6.29432e+01 -9.08941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48328e+04 -1.51116e+04 -1.25610e+05 3.12549e+04 -9.43552e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 -4.66172e+01 2.00193e-04 DD step 34082999 load imb.: force 21.3% Step Time Lambda 34083000 681660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95498e+03 1.17761e+04 4.36404e+01 5.97209e+01 -9.06794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40918e+04 -1.50853e+04 -1.25022e+05 3.12885e+04 -9.37336e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 -5.93518e+00 1.92512e-04 DD step 34083499 load imb.: force 20.5% Step Time Lambda 34083500 681670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07686e+03 1.22194e+04 2.99092e+01 6.79645e+01 -9.05520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45479e+04 -1.52701e+04 -1.24976e+05 3.10654e+04 -9.39104e+04 Temperature Pressure (bar) Constr. rmsd 2.97156e+02 8.61339e+00 1.80642e-04 DD step 34083999 load imb.: force 18.1% Step Time Lambda 34084000 681680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87026e+03 1.23214e+04 4.73510e+01 8.00005e+01 -9.07585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51076e+04 -1.52001e+04 -1.25747e+05 3.16956e+04 -9.40516e+04 Temperature Pressure (bar) Constr. rmsd 3.03184e+02 3.08507e+01 1.96186e-04 DD step 34084499 load imb.: force 18.1% Step Time Lambda 34084500 681690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08243e+03 1.23612e+04 5.60045e+01 5.78756e+01 -9.09006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41736e+04 -1.52678e+04 -1.24784e+05 3.14909e+04 -9.32935e+04 Temperature Pressure (bar) Constr. rmsd 3.01226e+02 -5.36848e+01 1.97333e-04 DD step 34084999 load imb.: force 18.3% Step Time Lambda 34085000 681700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91417e+03 1.21479e+04 3.78440e+01 6.56250e+01 -9.10075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42655e+04 -1.51136e+04 -1.25221e+05 3.17127e+04 -9.35083e+04 Temperature Pressure (bar) Constr. rmsd 3.03347e+02 1.44278e+01 1.95318e-04 DD step 34085499 load imb.: force 20.4% Step Time Lambda 34085500 681710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19307e+03 1.21305e+04 3.29918e+01 6.90312e+01 -9.08737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50057e+04 -1.52448e+04 -1.25699e+05 3.14998e+04 -9.41988e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 2.77970e+01 1.88715e-04 DD step 34085999 load imb.: force 20.6% Step Time Lambda 34086000 681720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05916e+03 1.21837e+04 3.82239e+01 3.55691e+01 -9.07353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43409e+04 -1.51097e+04 -1.24869e+05 3.13322e+04 -9.35370e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 8.47834e+01 1.91800e-04 DD step 34086499 load imb.: force 18.6% Step Time Lambda 34086500 681730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98803e+03 1.21419e+04 3.79364e+01 5.87368e+01 -9.11186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44044e+04 -1.51202e+04 -1.25417e+05 3.13623e+04 -9.40542e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 -5.98873e+01 1.92737e-04 DD step 34086999 load imb.: force 20.4% Step Time Lambda 34087000 681740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12522e+03 1.22310e+04 2.50651e+01 6.07317e+01 -9.08321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46531e+04 -1.51561e+04 -1.25199e+05 3.16051e+04 -9.35942e+04 Temperature Pressure (bar) Constr. rmsd 3.02318e+02 -2.13051e+00 1.92474e-04 DD step 34087499 load imb.: force 21.0% Step Time Lambda 34087500 681750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95883e+03 1.20984e+04 4.22522e+01 6.30837e+01 -9.11646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46203e+04 -1.51805e+04 -1.25803e+05 3.12223e+04 -9.45806e+04 Temperature Pressure (bar) Constr. rmsd 2.98657e+02 -3.89060e+01 1.92634e-04 DD step 34087999 load imb.: force 21.3% Step Time Lambda 34088000 681760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27090e+03 1.23133e+04 6.58264e+01 7.23621e+01 -9.14323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49529e+04 -1.54149e+04 -1.26078e+05 3.14461e+04 -9.46316e+04 Temperature Pressure (bar) Constr. rmsd 3.00797e+02 7.19711e+00 2.00122e-04 DD step 34088499 load imb.: force 21.9% Step Time Lambda 34088500 681770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92012e+03 1.21028e+04 3.73255e+01 6.13178e+01 -9.00401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45927e+04 -1.50667e+04 -1.24578e+05 3.15374e+04 -9.30405e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 -5.07641e+01 1.99507e-04 DD step 34088999 load imb.: force 19.9% Step Time Lambda 34089000 681780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12771e+03 1.25096e+04 3.17697e+01 7.19074e+01 -9.07214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49399e+04 -1.54179e+04 -1.25338e+05 3.16403e+04 -9.36979e+04 Temperature Pressure (bar) Constr. rmsd 3.02655e+02 -2.71167e+00 2.02825e-04 DD step 34089499 load imb.: force 22.0% Step Time Lambda 34089500 681790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98103e+03 1.22549e+04 3.87228e+01 7.04863e+01 -9.12355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44168e+04 -1.51715e+04 -1.25479e+05 3.13783e+04 -9.41004e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 4.17869e+01 1.99104e-04 DD step 34089999 load imb.: force 20.7% Step Time Lambda 34090000 681800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12992e+03 1.22926e+04 3.40524e+01 5.33265e+01 -9.09277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54698e+04 -1.53167e+04 -1.26204e+05 3.10064e+04 -9.51980e+04 Temperature Pressure (bar) Constr. rmsd 2.96591e+02 9.88568e+00 1.94205e-04 DD step 34090499 load imb.: force 25.2% Step Time Lambda 34090500 681810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08599e+03 1.22862e+04 3.39644e+01 8.02976e+01 -9.15644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48693e+04 -1.54638e+04 -1.26411e+05 3.11242e+04 -9.52869e+04 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 -3.24720e+01 1.96939e-04 DD step 34090999 load imb.: force 22.7% Step Time Lambda 34091000 681820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85972e+03 1.22702e+04 2.10919e+01 8.17267e+01 -9.09312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45693e+04 -1.51003e+04 -1.25368e+05 3.17193e+04 -9.36487e+04 Temperature Pressure (bar) Constr. rmsd 3.03411e+02 6.79288e+00 1.88516e-04 DD step 34091499 load imb.: force 21.2% Step Time Lambda 34091500 681830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91753e+03 1.21801e+04 3.68559e+01 5.49903e+01 -9.09615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48632e+04 -1.52361e+04 -1.25871e+05 3.14806e+04 -9.43907e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 9.56668e+01 1.88402e-04 DD step 34091999 load imb.: force 23.0% Step Time Lambda 34092000 681840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07322e+03 1.21483e+04 3.85668e+01 5.53641e+01 -9.06128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46893e+04 -1.52460e+04 -1.25233e+05 3.09932e+04 -9.42394e+04 Temperature Pressure (bar) Constr. rmsd 2.96466e+02 7.92792e+01 1.94067e-04 DD step 34092499 load imb.: force 25.0% Step Time Lambda 34092500 681850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94920e+03 1.22889e+04 4.28793e+01 6.41758e+01 -9.14105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50654e+04 -1.53208e+04 -1.26452e+05 3.11692e+04 -9.52823e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 -1.77552e+00 1.92350e-04 DD step 34092999 load imb.: force 18.8% Step Time Lambda 34093000 681860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10933e+03 1.23898e+04 2.99144e+01 8.61950e+01 -9.06913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42945e+04 -1.53482e+04 -1.24719e+05 3.14060e+04 -9.33127e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 -6.23633e+01 1.99488e-04 DD step 34093499 load imb.: force 20.8% Step Time Lambda 34093500 681870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99231e+03 1.22305e+04 5.06498e+01 5.59166e+01 -9.09986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45589e+04 -1.52056e+04 -1.25434e+05 3.15405e+04 -9.38933e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 -2.72168e+01 2.02738e-04 DD step 34093999 load imb.: force 17.4% Step Time Lambda 34094000 681880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94099e+03 1.21838e+04 3.16417e+01 5.25973e+01 -9.07848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49567e+04 -1.50134e+04 -1.25546e+05 3.17332e+04 -9.38126e+04 Temperature Pressure (bar) Constr. rmsd 3.03544e+02 3.35800e+01 1.98538e-04 DD step 34094499 load imb.: force 22.5% Step Time Lambda 34094500 681890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11280e+03 1.22347e+04 4.33775e+01 7.28824e+01 -9.10096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39763e+04 -1.52455e+04 -1.24768e+05 3.08735e+04 -9.38941e+04 Temperature Pressure (bar) Constr. rmsd 2.95320e+02 -9.25048e+00 2.05675e-04 DD step 34094999 load imb.: force 21.2% Step Time Lambda 34095000 681900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29433e+03 1.24890e+04 4.21008e+01 6.85163e+01 -9.13592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46792e+04 -1.53332e+04 -1.25478e+05 3.15569e+04 -9.39208e+04 Temperature Pressure (bar) Constr. rmsd 3.01857e+02 -1.16775e+01 1.94285e-04 DD step 34095499 load imb.: force 19.6% Step Time Lambda 34095500 681910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04584e+03 1.22663e+04 2.49764e+01 6.44180e+01 -9.10338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49989e+04 -1.53333e+04 -1.25964e+05 3.12903e+04 -9.46742e+04 Temperature Pressure (bar) Constr. rmsd 2.99307e+02 -3.04810e+01 1.88831e-04 DD step 34095999 load imb.: force 20.7% Step Time Lambda 34096000 681920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07592e+03 1.22512e+04 3.27964e+01 5.37504e+01 -9.10961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50704e+04 -1.52412e+04 -1.25994e+05 3.14754e+04 -9.45185e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 -8.65358e+01 1.92002e-04 DD step 34096499 load imb.: force 25.1% Step Time Lambda 34096500 681930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14787e+03 1.21800e+04 3.00151e+01 5.54559e+01 -9.12088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43922e+04 -1.52721e+04 -1.25460e+05 3.15865e+04 -9.38732e+04 Temperature Pressure (bar) Constr. rmsd 3.02141e+02 -3.75157e+00 1.97743e-04 DD step 34096999 load imb.: force 25.2% Step Time Lambda 34097000 681940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14428e+03 1.22256e+04 3.64840e+01 5.70457e+01 -9.15164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43703e+04 -1.52298e+04 -1.25653e+05 3.13961e+04 -9.42569e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 -4.02486e+01 2.00491e-04 DD step 34097499 load imb.: force 20.6% Step Time Lambda 34097500 681950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88215e+03 1.22011e+04 2.81585e+01 6.90041e+01 -9.07297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46283e+04 -1.51515e+04 -1.25329e+05 3.10228e+04 -9.43063e+04 Temperature Pressure (bar) Constr. rmsd 2.96748e+02 -5.13535e+01 1.83099e-04 DD step 34097999 load imb.: force 21.2% Step Time Lambda 34098000 681960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89476e+03 1.23986e+04 4.14146e+01 3.80641e+01 -9.08726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49471e+04 -1.52402e+04 -1.25687e+05 3.15375e+04 -9.41495e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 7.26537e+00 1.87896e-04 DD step 34098499 load imb.: force 21.6% Step Time Lambda 34098500 681970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23572e+03 1.24810e+04 2.89170e+01 5.66863e+01 -9.12954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54132e+04 -1.55052e+04 -1.26412e+05 3.11990e+04 -9.52125e+04 Temperature Pressure (bar) Constr. rmsd 2.98434e+02 -3.44456e+00 1.97540e-04 DD step 34098999 load imb.: force 20.1% Step Time Lambda 34099000 681980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05128e+03 1.22601e+04 4.34951e+01 7.60887e+01 -9.12878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49709e+04 -1.52235e+04 -1.26051e+05 3.14979e+04 -9.45534e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 7.70069e+01 1.97666e-04 DD step 34099499 load imb.: force 20.1% Step Time Lambda 34099500 681990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81866e+03 1.24426e+04 3.71315e+01 7.01601e+01 -9.07430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46238e+04 -1.52390e+04 -1.25237e+05 3.16030e+04 -9.36343e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 -2.82496e+01 1.92327e-04 DD step 34099999 load imb.: force 18.3% Step Time Lambda 34100000 682000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07443e+03 1.21253e+04 2.16015e+01 7.21876e+01 -9.13080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42280e+04 -1.51610e+04 -1.25404e+05 3.12789e+04 -9.41246e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 -2.34056e+01 2.01400e-04 DD step 34100499 load imb.: force 17.9% Step Time Lambda 34100500 682010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07588e+03 1.23990e+04 3.19835e+01 5.95940e+01 -9.09103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57762e+04 -1.53817e+04 -1.26502e+05 3.11513e+04 -9.53504e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 -4.80136e+01 1.82956e-04 DD step 34100999 load imb.: force 19.1% Step Time Lambda 34101000 682020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09803e+03 1.22817e+04 3.74522e+01 5.13685e+01 -9.16249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47882e+04 -1.51527e+04 -1.26097e+05 3.19528e+04 -9.41445e+04 Temperature Pressure (bar) Constr. rmsd 3.05644e+02 3.05140e+01 2.02724e-04 DD step 34101499 load imb.: force 25.2% Step Time Lambda 34101500 682030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00413e+03 1.22826e+04 3.49816e+01 6.21528e+01 -9.10501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50045e+04 -1.53453e+04 -1.26016e+05 3.16339e+04 -9.43822e+04 Temperature Pressure (bar) Constr. rmsd 3.02593e+02 -1.35456e+01 1.84580e-04 DD step 34101999 load imb.: force 17.2% Step Time Lambda 34102000 682040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05311e+03 1.21957e+04 3.99575e+01 5.49185e+01 -9.10989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49357e+04 -1.52424e+04 -1.25933e+05 3.11009e+04 -9.48324e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 -6.07284e+01 1.88941e-04 DD step 34102499 load imb.: force 22.2% Step Time Lambda 34102500 682050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94429e+03 1.22517e+04 4.97396e+01 5.42367e+01 -9.12043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40362e+04 -1.51692e+04 -1.25110e+05 3.17797e+04 -9.33300e+04 Temperature Pressure (bar) Constr. rmsd 3.03988e+02 -3.93967e+01 2.08898e-04 DD step 34102999 load imb.: force 21.2% Step Time Lambda 34103000 682060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97064e+03 1.25121e+04 2.43890e+01 6.18060e+01 -9.11234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56685e+04 -1.53836e+04 -1.26607e+05 3.19143e+04 -9.46923e+04 Temperature Pressure (bar) Constr. rmsd 3.05276e+02 7.26950e+01 1.96994e-04 DD step 34103499 load imb.: force 20.0% Step Time Lambda 34103500 682070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06636e+03 1.22182e+04 4.91773e+01 6.87499e+01 -9.02388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51745e+04 -1.52975e+04 -1.25308e+05 3.14282e+04 -9.38801e+04 Temperature Pressure (bar) Constr. rmsd 3.00626e+02 1.04741e+02 2.02497e-04 DD step 34103999 load imb.: force 18.5% Step Time Lambda 34104000 682080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07598e+03 1.19441e+04 4.24659e+01 7.75871e+01 -9.09616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45655e+04 -1.51172e+04 -1.25504e+05 3.14397e+04 -9.40644e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 1.33313e+01 1.83089e-04 DD step 34104499 load imb.: force 19.9% Step Time Lambda 34104500 682090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14550e+03 1.26739e+04 3.20613e+01 6.24188e+01 -9.13550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51846e+04 -1.55268e+04 -1.26153e+05 3.16744e+04 -9.44781e+04 Temperature Pressure (bar) Constr. rmsd 3.02982e+02 -6.66608e+01 2.05059e-04 DD step 34104999 load imb.: force 18.7% Step Time Lambda 34105000 682100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03975e+03 1.21926e+04 4.68530e+01 6.82920e+01 -9.15126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46402e+04 -1.51409e+04 -1.25946e+05 3.19466e+04 -9.39996e+04 Temperature Pressure (bar) Constr. rmsd 3.05585e+02 -5.97802e+01 2.01491e-04 DD step 34105499 load imb.: force 20.6% Step Time Lambda 34105500 682110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98905e+03 1.20525e+04 3.86847e+01 7.68151e+01 -9.09644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47411e+04 -1.50820e+04 -1.25630e+05 3.11183e+04 -9.45120e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 -7.66395e+00 1.97211e-04 DD step 34105999 load imb.: force 20.0% Step Time Lambda 34106000 682120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05644e+03 1.25624e+04 3.55103e+01 5.03987e+01 -9.11604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.61201e+04 -1.53614e+04 -1.26937e+05 3.16212e+04 -9.53159e+04 Temperature Pressure (bar) Constr. rmsd 3.02473e+02 -1.10072e+01 1.98533e-04 DD step 34106499 load imb.: force 19.6% Step Time Lambda 34106500 682130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99551e+03 1.19200e+04 3.65554e+01 7.64401e+01 -9.08550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45415e+04 -1.51183e+04 -1.25486e+05 3.13255e+04 -9.41608e+04 Temperature Pressure (bar) Constr. rmsd 2.99644e+02 5.80009e+01 1.95739e-04 DD step 34106999 load imb.: force 20.0% Step Time Lambda 34107000 682140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99369e+03 1.22208e+04 3.21434e+01 9.05443e+01 -9.07344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52460e+04 -1.53512e+04 -1.25994e+05 3.13452e+04 -9.46492e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 1.22724e+02 2.01348e-04 DD step 34107499 load imb.: force 22.6% Step Time Lambda 34107500 682150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25543e+03 1.20569e+04 3.95296e+01 6.36880e+01 -9.09327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43225e+04 -1.52213e+04 -1.25061e+05 3.13731e+04 -9.36878e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 2.24738e+01 1.95927e-04 DD step 34107999 load imb.: force 20.6% Step Time Lambda 34108000 682160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92936e+03 1.21662e+04 3.43182e+01 5.28826e+01 -9.14090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46135e+04 -1.51291e+04 -1.25969e+05 3.17199e+04 -9.42490e+04 Temperature Pressure (bar) Constr. rmsd 3.03416e+02 4.43658e+01 2.05070e-04 DD step 34108499 load imb.: force 21.3% Step Time Lambda 34108500 682170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06433e+03 1.24921e+04 3.25305e+01 4.99495e+01 -9.13953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45533e+04 -1.53022e+04 -1.25612e+05 3.18355e+04 -9.37764e+04 Temperature Pressure (bar) Constr. rmsd 3.04522e+02 -3.62753e+01 2.00595e-04 DD step 34108999 load imb.: force 19.3% Step Time Lambda 34109000 682180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00248e+03 1.22377e+04 1.97641e+01 5.55822e+01 -9.06585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47594e+04 -1.53151e+04 -1.25417e+05 3.13501e+04 -9.40673e+04 Temperature Pressure (bar) Constr. rmsd 2.99879e+02 -1.19946e+01 2.04202e-04 DD step 34109499 load imb.: force 18.6% Step Time Lambda 34109500 682190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16629e+03 1.20754e+04 2.67180e+01 5.94279e+01 -9.10773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44405e+04 -1.50744e+04 -1.25264e+05 3.10673e+04 -9.41971e+04 Temperature Pressure (bar) Constr. rmsd 2.97174e+02 -2.75540e+01 1.93949e-04 DD step 34109999 load imb.: force 22.6% Step Time Lambda 34110000 682200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12730e+03 1.23682e+04 3.62965e+01 5.52471e+01 -9.11725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51599e+04 -1.53338e+04 -1.26079e+05 3.13656e+04 -9.47136e+04 Temperature Pressure (bar) Constr. rmsd 3.00027e+02 1.17464e+01 1.89641e-04 DD step 34110499 load imb.: force 21.9% Step Time Lambda 34110500 682210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81305e+03 1.22605e+04 3.76204e+01 7.01813e+01 -9.06678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45778e+04 -1.50950e+04 -1.25159e+05 3.10861e+04 -9.40732e+04 Temperature Pressure (bar) Constr. rmsd 2.97353e+02 -8.29281e+01 1.88697e-04 DD step 34110999 load imb.: force 21.3% Step Time Lambda 34111000 682220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00600e+03 1.23450e+04 2.84111e+01 5.33791e+01 -9.12567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44256e+04 -1.52772e+04 -1.25527e+05 3.10015e+04 -9.45251e+04 Temperature Pressure (bar) Constr. rmsd 2.96545e+02 -5.74075e+01 1.94038e-04 DD step 34111499 load imb.: force 19.2% Step Time Lambda 34111500 682230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04557e+03 1.21288e+04 3.15021e+01 5.41579e+01 -9.12850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45197e+04 -1.51146e+04 -1.25659e+05 3.14199e+04 -9.42393e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 -8.50383e+01 2.00965e-04 DD step 34111999 load imb.: force 19.2% Step Time Lambda 34112000 682240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11938e+03 1.23638e+04 2.24410e+01 6.53737e+01 -9.14497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48005e+04 -1.53931e+04 -1.26072e+05 3.11673e+04 -9.49050e+04 Temperature Pressure (bar) Constr. rmsd 2.98130e+02 -5.17451e+00 1.94213e-04 DD step 34112499 load imb.: force 17.9% Step Time Lambda 34112500 682250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25762e+03 1.25346e+04 3.75686e+01 9.30197e+01 -9.06196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52388e+04 -1.54169e+04 -1.25353e+05 3.13142e+04 -9.40384e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 -6.32839e+01 2.04811e-04 DD step 34112999 load imb.: force 16.9% Step Time Lambda 34113000 682260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10240e+03 1.22097e+04 3.65233e+01 6.15206e+01 -9.16083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45732e+04 -1.52134e+04 -1.25985e+05 3.14129e+04 -9.45719e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 -4.36079e+01 2.02379e-04 DD step 34113499 load imb.: force 20.2% Step Time Lambda 34113500 682270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04133e+03 1.22458e+04 3.32161e+01 7.27385e+01 -9.12796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51623e+04 -1.51756e+04 -1.26224e+05 3.11630e+04 -9.50613e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 3.03505e+01 1.94030e-04 DD step 34113999 load imb.: force 20.2% Step Time Lambda 34114000 682280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97200e+03 1.23168e+04 3.36648e+01 5.84636e+01 -9.07073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49556e+04 -1.51860e+04 -1.25468e+05 3.12172e+04 -9.42508e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 6.56254e+01 1.85179e-04 DD step 34114499 load imb.: force 21.2% Step Time Lambda 34114500 682290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.69743e+03 1.22796e+04 3.56024e+01 4.78157e+01 -9.08481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51352e+04 -1.51107e+04 -1.26034e+05 3.10001e+04 -9.50334e+04 Temperature Pressure (bar) Constr. rmsd 2.96531e+02 -1.70855e+01 1.94147e-04 DD step 34114999 load imb.: force 24.0% Step Time Lambda 34115000 682300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92492e+03 1.23964e+04 4.01400e+01 5.96836e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50723e+04 -1.51954e+04 -1.25963e+05 3.12622e+04 -9.47004e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 -1.36581e+01 1.91424e-04 DD step 34115499 load imb.: force 18.3% Step Time Lambda 34115500 682310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96379e+03 1.22077e+04 3.48101e+01 4.14552e+01 -9.14166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49590e+04 -1.53037e+04 -1.26432e+05 3.12299e+04 -9.52016e+04 Temperature Pressure (bar) Constr. rmsd 2.98729e+02 1.33699e+02 2.00072e-04 DD step 34115999 load imb.: force 18.3% Step Time Lambda 34116000 682320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14125e+03 1.24242e+04 2.89542e+01 5.50922e+01 -9.11130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46124e+04 -1.53470e+04 -1.25423e+05 3.14266e+04 -9.39963e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 -1.27558e+01 1.98456e-04 DD step 34116499 load imb.: force 18.3% Step Time Lambda 34116500 682330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13293e+03 1.24369e+04 4.78525e+01 5.34405e+01 -9.06162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56728e+04 -1.54893e+04 -1.26107e+05 3.13914e+04 -9.47159e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 2.53880e+01 1.94398e-04 DD step 34116999 load imb.: force 24.9% Step Time Lambda 34117000 682340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92449e+03 1.22749e+04 3.56294e+01 6.01658e+01 -9.10926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44356e+04 -1.51649e+04 -1.25398e+05 3.06651e+04 -9.47329e+04 Temperature Pressure (bar) Constr. rmsd 2.93327e+02 -1.25427e+01 1.95813e-04 DD step 34117499 load imb.: force 23.1% Step Time Lambda 34117500 682350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03577e+03 1.23302e+04 3.79745e+01 3.76271e+01 -9.07385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56186e+04 -1.52820e+04 -1.26198e+05 3.16835e+04 -9.45140e+04 Temperature Pressure (bar) Constr. rmsd 3.03068e+02 2.98656e+01 2.04950e-04 DD step 34117999 load imb.: force 19.3% Step Time Lambda 34118000 682360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04819e+03 1.24148e+04 3.50471e+01 4.73238e+01 -9.15926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44147e+04 -1.53526e+04 -1.25814e+05 3.12511e+04 -9.45633e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 -3.94306e+01 1.98764e-04 DD step 34118499 load imb.: force 23.1% Step Time Lambda 34118500 682370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97680e+03 1.20908e+04 2.81278e+01 4.19418e+01 -9.11314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42789e+04 -1.51696e+04 -1.25442e+05 3.17265e+04 -9.37157e+04 Temperature Pressure (bar) Constr. rmsd 3.03480e+02 -2.07447e+01 1.99771e-04 DD step 34118999 load imb.: force 20.2% Step Time Lambda 34119000 682380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24754e+03 1.23150e+04 4.04545e+01 6.81938e+01 -9.07259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45387e+04 -1.52998e+04 -1.24893e+05 3.15872e+04 -9.33060e+04 Temperature Pressure (bar) Constr. rmsd 3.02147e+02 -6.54846e+01 1.84877e-04 DD step 34119499 load imb.: force 22.1% Step Time Lambda 34119500 682390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07143e+03 1.21956e+04 2.91445e+01 5.66792e+01 -9.05498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48423e+04 -1.52560e+04 -1.25295e+05 3.16750e+04 -9.36203e+04 Temperature Pressure (bar) Constr. rmsd 3.02987e+02 -6.78736e+01 2.02384e-04 DD step 34119999 load imb.: force 25.8% Step Time Lambda 34120000 682400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98151e+03 1.23629e+04 4.53398e+01 6.01341e+01 -9.08737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50347e+04 -1.52481e+04 -1.25707e+05 3.15868e+04 -9.41198e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 -3.78870e+01 1.89059e-04 DD step 34120499 load imb.: force 21.2% Step Time Lambda 34120500 682410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31323e+03 1.20816e+04 4.61315e+01 5.20336e+01 -9.14361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41318e+04 -1.52694e+04 -1.25344e+05 3.14495e+04 -9.38947e+04 Temperature Pressure (bar) Constr. rmsd 3.00830e+02 -2.74343e+01 1.98609e-04 DD step 34120999 load imb.: force 18.5% Step Time Lambda 34121000 682420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95421e+03 1.23697e+04 4.66623e+01 6.22717e+01 -9.12896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47250e+04 -1.51832e+04 -1.25765e+05 3.10490e+04 -9.47159e+04 Temperature Pressure (bar) Constr. rmsd 2.96999e+02 -4.50931e+01 1.91888e-04 DD step 34121499 load imb.: force 21.9% Step Time Lambda 34121500 682430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01886e+03 1.22711e+04 3.32654e+01 8.14323e+01 -9.10337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54682e+04 -1.53820e+04 -1.26479e+05 3.13271e+04 -9.51522e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 2.13888e+01 1.95777e-04 DD step 34121999 load imb.: force 18.3% Step Time Lambda 34122000 682440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99569e+03 1.23384e+04 5.78467e+01 5.82188e+01 -9.10931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48318e+04 -1.52471e+04 -1.25722e+05 3.18309e+04 -9.38909e+04 Temperature Pressure (bar) Constr. rmsd 3.04478e+02 -4.96188e+01 2.02345e-04 DD step 34122499 load imb.: force 19.8% Step Time Lambda 34122500 682450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23600e+03 1.20488e+04 3.56777e+01 6.49521e+01 -9.10736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40299e+04 -1.51423e+04 -1.24860e+05 3.13619e+04 -9.34986e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 -4.76148e+01 1.88749e-04 DD step 34122999 load imb.: force 19.4% Step Time Lambda 34123000 682460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21425e+03 1.23033e+04 5.24552e+01 6.67181e+01 -9.15095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43452e+04 -1.52974e+04 -1.25515e+05 3.18495e+04 -9.36659e+04 Temperature Pressure (bar) Constr. rmsd 3.04656e+02 5.54530e-01 2.01596e-04 DD step 34123499 load imb.: force 17.2% Step Time Lambda 34123500 682470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11770e+03 1.22693e+04 3.09272e+01 5.43473e+01 -9.14479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50259e+04 -1.52975e+04 -1.26299e+05 3.11231e+04 -9.51759e+04 Temperature Pressure (bar) Constr. rmsd 2.97708e+02 -3.61308e+01 2.03334e-04 DD step 34123999 load imb.: force 22.3% Step Time Lambda 34124000 682480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02485e+03 1.23545e+04 2.77389e+01 6.58490e+01 -9.11497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53789e+04 -1.52901e+04 -1.26346e+05 3.11244e+04 -9.52213e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 1.69665e+01 1.95559e-04 DD step 34124499 load imb.: force 17.0% Step Time Lambda 34124500 682490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19888e+03 1.22236e+04 2.84497e+01 6.88306e+01 -9.10870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47660e+04 -1.53204e+04 -1.25654e+05 3.15502e+04 -9.41035e+04 Temperature Pressure (bar) Constr. rmsd 3.01793e+02 -9.27569e+01 2.04824e-04 DD step 34124999 load imb.: force 18.9% Step Time Lambda 34125000 682500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06640e+03 1.22413e+04 3.81978e+01 5.05263e+01 -9.04444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48877e+04 -1.53162e+04 -1.25252e+05 3.13257e+04 -9.39263e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 -9.22594e+00 1.89041e-04 DD step 34125499 load imb.: force 22.3% Step Time Lambda 34125500 682510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12356e+03 1.22849e+04 4.19288e+01 7.54770e+01 -9.05898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51122e+04 -1.53069e+04 -1.25483e+05 3.14783e+04 -9.40047e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 6.19476e+01 1.89339e-04 DD step 34125999 load imb.: force 18.8% Step Time Lambda 34126000 682520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14601e+03 1.21086e+04 5.56023e+01 4.40426e+01 -9.12063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49992e+04 -1.52429e+04 -1.26094e+05 3.17205e+04 -9.43737e+04 Temperature Pressure (bar) Constr. rmsd 3.03422e+02 2.07476e+00 2.17165e-04 DD step 34126499 load imb.: force 20.7% Step Time Lambda 34126500 682530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09280e+03 1.20387e+04 3.17416e+01 5.64766e+01 -9.09498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48544e+04 -1.52491e+04 -1.25834e+05 3.16509e+04 -9.41827e+04 Temperature Pressure (bar) Constr. rmsd 3.02756e+02 4.26626e+01 2.06077e-04 DD step 34126999 load imb.: force 20.8% Step Time Lambda 34127000 682540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10270e+03 1.24415e+04 4.69646e+01 7.62401e+01 -9.13916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51196e+04 -1.53987e+04 -1.26242e+05 3.18599e+04 -9.43826e+04 Temperature Pressure (bar) Constr. rmsd 3.04755e+02 4.57523e+01 1.97729e-04 DD step 34127499 load imb.: force 19.8% Step Time Lambda 34127500 682550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02922e+03 1.22812e+04 3.30090e+01 7.08450e+01 -9.07823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52796e+04 -1.52601e+04 -1.25908e+05 3.09518e+04 -9.49559e+04 Temperature Pressure (bar) Constr. rmsd 2.96069e+02 2.96118e+01 1.78648e-04 DD step 34127999 load imb.: force 17.6% Step Time Lambda 34128000 682560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98477e+03 1.25181e+04 3.84369e+01 4.66760e+01 -9.08842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54676e+04 -1.53310e+04 -1.26095e+05 3.15676e+04 -9.45272e+04 Temperature Pressure (bar) Constr. rmsd 3.01960e+02 8.59653e+01 1.88304e-04 DD step 34128499 load imb.: force 21.1% Step Time Lambda 34128500 682570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04362e+03 1.22895e+04 3.46851e+01 5.30910e+01 -9.13594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48982e+04 -1.51374e+04 -1.25974e+05 3.14265e+04 -9.45477e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 -8.08501e+01 2.02738e-04 DD step 34128999 load imb.: force 23.6% Step Time Lambda 34129000 682580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35287e+03 1.22291e+04 4.25073e+01 5.08046e+01 -9.20057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50817e+04 -1.53067e+04 -1.26719e+05 3.14675e+04 -9.52513e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 4.71145e+00 1.85607e-04 DD step 34129499 load imb.: force 19.3% Step Time Lambda 34129500 682590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29941e+03 1.22541e+04 3.71958e+01 5.86797e+01 -9.07446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49093e+04 -1.53398e+04 -1.25344e+05 3.14765e+04 -9.38679e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 -4.01783e+01 1.95956e-04 DD step 34129999 load imb.: force 20.4% Step Time Lambda 34130000 682600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21449e+03 1.22739e+04 5.82544e+01 6.45150e+01 -9.08235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49021e+04 -1.54194e+04 -1.25534e+05 3.17564e+04 -9.37774e+04 Temperature Pressure (bar) Constr. rmsd 3.03765e+02 5.94627e+01 2.10857e-04 DD step 34130499 load imb.: force 20.3% Step Time Lambda 34130500 682610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10576e+03 1.24352e+04 3.35120e+01 6.03906e+01 -9.16233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48901e+04 -1.53275e+04 -1.26206e+05 3.19204e+04 -9.42856e+04 Temperature Pressure (bar) Constr. rmsd 3.05334e+02 -6.75238e+01 2.00535e-04 DD step 34130999 load imb.: force 20.5% Step Time Lambda 34131000 682620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24888e+03 1.21330e+04 4.16877e+01 6.50681e+01 -9.13926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47763e+04 -1.52136e+04 -1.25894e+05 3.07522e+04 -9.51417e+04 Temperature Pressure (bar) Constr. rmsd 2.94160e+02 5.91843e+01 1.95729e-04 DD step 34131499 load imb.: force 19.3% Step Time Lambda 34131500 682630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97300e+03 1.22365e+04 2.57530e+01 8.04396e+01 -9.08513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48838e+04 -1.52979e+04 -1.25717e+05 3.13505e+04 -9.43669e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 6.58101e+01 1.93344e-04 DD step 34131999 load imb.: force 22.2% Step Time Lambda 34132000 682640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05266e+03 1.25433e+04 5.23895e+01 4.87932e+01 -9.13581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56156e+04 -1.55003e+04 -1.26777e+05 3.15106e+04 -9.52664e+04 Temperature Pressure (bar) Constr. rmsd 3.01414e+02 5.68828e+01 2.07131e-04 DD step 34132499 load imb.: force 21.5% Step Time Lambda 34132500 682650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90981e+03 1.23233e+04 3.62263e+01 7.31838e+01 -9.10972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44161e+04 -1.52170e+04 -1.25388e+05 3.12327e+04 -9.41551e+04 Temperature Pressure (bar) Constr. rmsd 2.98756e+02 9.81538e+00 1.96770e-04 DD step 34132999 load imb.: force 20.7% Step Time Lambda 34133000 682660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06307e+03 1.24317e+04 3.38166e+01 5.85717e+01 -9.14716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46598e+04 -1.52776e+04 -1.25822e+05 3.12375e+04 -9.45843e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -1.08275e+02 1.93900e-04 DD step 34133499 load imb.: force 20.5% Step Time Lambda 34133500 682670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07016e+03 1.22571e+04 2.71602e+01 6.73954e+01 -9.07737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45352e+04 -1.51163e+04 -1.25003e+05 3.08135e+04 -9.41900e+04 Temperature Pressure (bar) Constr. rmsd 2.94746e+02 3.15283e+01 1.94974e-04 DD step 34133999 load imb.: force 24.3% Step Time Lambda 34134000 682680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11092e+03 1.22939e+04 3.32290e+01 5.59976e+01 -9.09361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45305e+04 -1.52588e+04 -1.25231e+05 3.18869e+04 -9.33445e+04 Temperature Pressure (bar) Constr. rmsd 3.05014e+02 8.01256e+01 1.97472e-04 DD step 34134499 load imb.: force 22.3% Step Time Lambda 34134500 682690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04468e+03 1.21555e+04 3.77259e+01 5.60226e+01 -9.07317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51403e+04 -1.52244e+04 -1.25802e+05 3.12588e+04 -9.45435e+04 Temperature Pressure (bar) Constr. rmsd 2.99006e+02 5.10303e+01 2.01126e-04 DD step 34134999 load imb.: force 23.3% Step Time Lambda 34135000 682700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30882e+03 1.21543e+04 4.61878e+01 5.32442e+01 -9.03899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54016e+04 -1.53452e+04 -1.25574e+05 3.13498e+04 -9.42244e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 1.86862e+01 1.93562e-04 DD step 34135499 load imb.: force 19.6% Step Time Lambda 34135500 682710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06017e+03 1.22847e+04 4.51818e+01 5.84819e+01 -9.13473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49738e+04 -1.52195e+04 -1.26092e+05 3.18727e+04 -9.42194e+04 Temperature Pressure (bar) Constr. rmsd 3.04877e+02 2.13284e+01 1.98508e-04 DD step 34135999 load imb.: force 21.4% Step Time Lambda 34136000 682720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05884e+03 1.18476e+04 3.07868e+01 5.11211e+01 -9.10678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40607e+04 -1.51295e+04 -1.25270e+05 3.12419e+04 -9.40277e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 -6.21057e+00 1.97722e-04 DD step 34136499 load imb.: force 20.4% Step Time Lambda 34136500 682730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03712e+03 1.22365e+04 3.16356e+01 8.74217e+01 -9.12927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45307e+04 -1.53329e+04 -1.25764e+05 3.12466e+04 -9.45170e+04 Temperature Pressure (bar) Constr. rmsd 2.98889e+02 -4.60219e+01 1.95635e-04 DD step 34136999 load imb.: force 19.3% Step Time Lambda 34137000 682740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15532e+03 1.23184e+04 4.32380e+01 6.08053e+01 -9.10662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47115e+04 -1.52941e+04 -1.25494e+05 3.15289e+04 -9.39651e+04 Temperature Pressure (bar) Constr. rmsd 3.01589e+02 4.70594e+01 2.01387e-04 DD step 34137499 load imb.: force 17.6% Step Time Lambda 34137500 682750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05255e+03 1.23057e+04 5.25527e+01 6.45635e+01 -9.10265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41523e+04 -1.52226e+04 -1.24926e+05 3.15446e+04 -9.33815e+04 Temperature Pressure (bar) Constr. rmsd 3.01739e+02 -4.53711e+01 1.97768e-04 DD step 34137999 load imb.: force 21.0% Step Time Lambda 34138000 682760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08289e+03 1.24625e+04 3.68725e+01 4.55387e+01 -9.12254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47750e+04 -1.52632e+04 -1.25636e+05 3.11558e+04 -9.44800e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 -1.15596e+01 1.93433e-04 DD step 34138499 load imb.: force 22.7% Step Time Lambda 34138500 682770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20731e+03 1.23643e+04 3.66295e+01 5.21924e+01 -9.07033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55138e+04 -1.54720e+04 -1.26029e+05 3.11732e+04 -9.48554e+04 Temperature Pressure (bar) Constr. rmsd 2.98187e+02 -5.85811e+00 1.96913e-04 DD step 34138999 load imb.: force 17.3% Step Time Lambda 34139000 682780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03193e+03 1.23494e+04 5.01756e+01 5.89624e+01 -9.03765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51171e+04 -1.52586e+04 -1.25262e+05 3.12116e+04 -9.40502e+04 Temperature Pressure (bar) Constr. rmsd 2.98554e+02 1.04449e+02 1.89597e-04 DD step 34139499 load imb.: force 22.2% Step Time Lambda 34139500 682790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27478e+03 1.20909e+04 1.69219e+01 6.23675e+01 -9.09335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46256e+04 -1.52656e+04 -1.25380e+05 3.15968e+04 -9.37829e+04 Temperature Pressure (bar) Constr. rmsd 3.02238e+02 9.03064e+00 1.95144e-04 DD step 34139999 load imb.: force 16.1% Step Time Lambda 34140000 682800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16726e+03 1.22352e+04 4.42315e+01 6.72495e+01 -9.16964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41478e+04 -1.52784e+04 -1.25609e+05 3.13444e+04 -9.42642e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 6.38793e+00 2.02927e-04 DD step 34140499 load imb.: force 19.9% Step Time Lambda 34140500 682810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96451e+03 1.22992e+04 2.33944e+01 4.50525e+01 -9.11753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44767e+04 -1.52728e+04 -1.25593e+05 3.15102e+04 -9.40824e+04 Temperature Pressure (bar) Constr. rmsd 3.01410e+02 8.54240e+01 1.94547e-04 DD step 34140999 load imb.: force 24.5% Step Time Lambda 34141000 682820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03940e+03 1.21839e+04 2.39293e+01 3.98014e+01 -9.07054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46336e+04 -1.51770e+04 -1.25229e+05 3.11770e+04 -9.40519e+04 Temperature Pressure (bar) Constr. rmsd 2.98223e+02 8.76263e+01 2.01904e-04 DD step 34141499 load imb.: force 23.2% Step Time Lambda 34141500 682830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01630e+03 1.22596e+04 5.85576e+01 6.78561e+01 -9.08025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57484e+04 -1.54304e+04 -1.26579e+05 3.16940e+04 -9.48850e+04 Temperature Pressure (bar) Constr. rmsd 3.03168e+02 8.49081e+01 1.94811e-04 DD step 34141999 load imb.: force 19.4% Step Time Lambda 34142000 682840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87455e+03 1.23932e+04 3.38440e+01 6.57218e+01 -9.10656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43586e+04 -1.52031e+04 -1.25260e+05 3.13814e+04 -9.38786e+04 Temperature Pressure (bar) Constr. rmsd 3.00178e+02 -2.05842e+01 2.04174e-04 DD step 34142499 load imb.: force 19.1% Step Time Lambda 34142500 682850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21340e+03 1.22006e+04 3.23466e+01 7.71862e+01 -9.09008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46652e+04 -1.52049e+04 -1.25247e+05 3.11799e+04 -9.40676e+04 Temperature Pressure (bar) Constr. rmsd 2.98251e+02 2.06209e+01 1.87371e-04 DD step 34142999 load imb.: force 20.5% Step Time Lambda 34143000 682860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93846e+03 1.20982e+04 2.53652e+01 6.54138e+01 -9.10852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47519e+04 -1.51685e+04 -1.25878e+05 3.11960e+04 -9.46822e+04 Temperature Pressure (bar) Constr. rmsd 2.98405e+02 -9.50453e+00 1.91037e-04 DD step 34143499 load imb.: force 22.8% Step Time Lambda 34143500 682870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17148e+03 1.24799e+04 3.64137e+01 5.42055e+01 -9.12706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50413e+04 -1.54141e+04 -1.25984e+05 3.15432e+04 -9.44409e+04 Temperature Pressure (bar) Constr. rmsd 3.01726e+02 -8.98648e+01 1.99238e-04 DD step 34143999 load imb.: force 24.9% Step Time Lambda 34144000 682880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07807e+03 1.22214e+04 3.02227e+01 7.62634e+01 -9.13447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49104e+04 -1.53301e+04 -1.26179e+05 3.12590e+04 -9.49203e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 -1.53252e+02 1.96524e-04 DD step 34144499 load imb.: force 19.6% Step Time Lambda 34144500 682890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18301e+03 1.22169e+04 3.45526e+01 6.79943e+01 -9.09975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51220e+04 -1.52948e+04 -1.25912e+05 3.14428e+04 -9.44691e+04 Temperature Pressure (bar) Constr. rmsd 3.00766e+02 4.14789e+01 1.90404e-04 DD step 34144999 load imb.: force 21.0% Step Time Lambda 34145000 682900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12486e+03 1.21680e+04 3.29333e+01 5.78913e+01 -9.15548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51460e+04 -1.52521e+04 -1.26569e+05 3.08823e+04 -9.56870e+04 Temperature Pressure (bar) Constr. rmsd 2.95404e+02 1.12613e+02 1.97712e-04 DD step 34145499 load imb.: force 24.3% Step Time Lambda 34145500 682910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01161e+03 1.20831e+04 2.44749e+01 7.80385e+01 -9.14164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45005e+04 -1.51717e+04 -1.25891e+05 3.11966e+04 -9.46946e+04 Temperature Pressure (bar) Constr. rmsd 2.98411e+02 -6.72632e+01 1.85981e-04 DD step 34145999 load imb.: force 17.8% Step Time Lambda 34146000 682920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31203e+03 1.25100e+04 3.15484e+01 7.36548e+01 -9.15765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50751e+04 -1.54436e+04 -1.26168e+05 3.17836e+04 -9.43844e+04 Temperature Pressure (bar) Constr. rmsd 3.04026e+02 1.62218e+00 1.93456e-04 DD step 34146499 load imb.: force 21.9% Step Time Lambda 34146500 682930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07988e+03 1.21575e+04 4.00729e+01 6.12373e+01 -9.12058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50123e+04 -1.52024e+04 -1.26082e+05 3.11651e+04 -9.49168e+04 Temperature Pressure (bar) Constr. rmsd 2.98109e+02 2.47350e+01 1.93736e-04 DD step 34146999 load imb.: force 24.5% Step Time Lambda 34147000 682940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09132e+03 1.21636e+04 3.46294e+01 5.52399e+01 -9.07625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46711e+04 -1.52417e+04 -1.25331e+05 3.17947e+04 -9.35359e+04 Temperature Pressure (bar) Constr. rmsd 3.04132e+02 5.17182e+01 1.98201e-04 DD step 34147499 load imb.: force 19.2% Step Time Lambda 34147500 682950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26754e+03 1.22895e+04 3.54496e+01 5.73479e+01 -9.12259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44744e+04 -1.52340e+04 -1.25284e+05 3.11285e+04 -9.41559e+04 Temperature Pressure (bar) Constr. rmsd 2.97760e+02 -7.38233e+01 1.92592e-04 DD step 34147999 load imb.: force 19.6% Step Time Lambda 34148000 682960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33188e+03 1.23392e+04 4.93213e+01 7.25307e+01 -9.12979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44943e+04 -1.52826e+04 -1.25282e+05 3.18618e+04 -9.34201e+04 Temperature Pressure (bar) Constr. rmsd 3.04774e+02 1.03066e+01 2.07298e-04 DD step 34148499 load imb.: force 18.6% Step Time Lambda 34148500 682970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02911e+03 1.24400e+04 4.76397e+01 5.53182e+01 -9.08174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54801e+04 -1.53293e+04 -1.26055e+05 3.17782e+04 -9.42765e+04 Temperature Pressure (bar) Constr. rmsd 3.03974e+02 9.56265e+00 2.08325e-04 DD step 34148999 load imb.: force 18.6% Step Time Lambda 34149000 682980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94086e+03 1.24945e+04 3.15673e+01 6.30960e+01 -9.12420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50590e+04 -1.52607e+04 -1.26032e+05 3.16446e+04 -9.43870e+04 Temperature Pressure (bar) Constr. rmsd 3.02696e+02 7.55461e+01 2.10397e-04 DD step 34149499 load imb.: force 15.8% Step Time Lambda 34149500 682990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38134e+03 1.23406e+04 2.53615e+01 7.86951e+01 -9.07623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53911e+04 -1.53232e+04 -1.25651e+05 3.11272e+04 -9.45234e+04 Temperature Pressure (bar) Constr. rmsd 2.97747e+02 2.67414e+01 2.11397e-04 DD step 34149999 load imb.: force 20.9% Step Time Lambda 34150000 683000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35883e+03 1.22019e+04 3.42808e+01 5.68082e+01 -9.13676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45365e+04 -1.52540e+04 -1.25506e+05 3.15190e+04 -9.39874e+04 Temperature Pressure (bar) Constr. rmsd 3.01494e+02 -4.03320e+01 2.02151e-04 DD step 34150499 load imb.: force 17.0% Step Time Lambda 34150500 683010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97151e+03 1.21425e+04 3.78145e+01 4.22741e+01 -9.12024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42162e+04 -1.52240e+04 -1.25449e+05 3.18328e+04 -9.36158e+04 Temperature Pressure (bar) Constr. rmsd 3.04496e+02 5.03387e+00 1.91013e-04 DD step 34150999 load imb.: force 18.3% Step Time Lambda 34151000 683020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04887e+03 1.24228e+04 2.97094e+01 4.74886e+01 -9.12559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49163e+04 -1.53303e+04 -1.25954e+05 3.17556e+04 -9.41980e+04 Temperature Pressure (bar) Constr. rmsd 3.03758e+02 -1.08380e+02 1.97159e-04 DD step 34151499 load imb.: force 17.4% Step Time Lambda 34151500 683030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19807e+03 1.22781e+04 3.65918e+01 6.91012e+01 -9.05975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48424e+04 -1.53502e+04 -1.25208e+05 3.13687e+04 -9.38395e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 7.14197e+00 2.01311e-04 DD step 34151999 load imb.: force 20.5% Step Time Lambda 34152000 683040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05317e+03 1.24120e+04 3.52589e+01 5.20373e+01 -9.08605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49832e+04 -1.52616e+04 -1.25553e+05 3.16842e+04 -9.38686e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 -8.62076e+01 1.93654e-04 DD step 34152499 load imb.: force 18.3% Step Time Lambda 34152500 683050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10890e+03 1.23597e+04 3.01194e+01 7.84115e+01 -9.09883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54919e+04 -1.51988e+04 -1.26102e+05 3.16245e+04 -9.44774e+04 Temperature Pressure (bar) Constr. rmsd 3.02504e+02 -4.88804e+01 1.82374e-04 DD step 34152999 load imb.: force 20.9% Step Time Lambda 34153000 683060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05333e+03 1.22178e+04 3.81030e+01 5.17524e+01 -9.13367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45095e+04 -1.53323e+04 -1.25818e+05 3.16562e+04 -9.41613e+04 Temperature Pressure (bar) Constr. rmsd 3.02807e+02 -1.35964e+01 1.95142e-04 DD step 34153499 load imb.: force 18.7% Step Time Lambda 34153500 683070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17570e+03 1.23959e+04 4.25992e+01 8.55754e+01 -9.14944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50552e+04 -1.52636e+04 -1.26113e+05 3.17787e+04 -9.43345e+04 Temperature Pressure (bar) Constr. rmsd 3.03979e+02 9.14834e+00 1.93846e-04 DD step 34153999 load imb.: force 18.9% Step Time Lambda 34154000 683080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10557e+03 1.22370e+04 3.04939e+01 4.92244e+01 -9.06020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49629e+04 -1.51922e+04 -1.25335e+05 3.13739e+04 -9.39608e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 -3.49063e+01 1.93134e-04 DD step 34154499 load imb.: force 20.8% Step Time Lambda 34154500 683090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25241e+03 1.22899e+04 2.31506e+01 6.03948e+01 -9.12691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48570e+04 -1.53249e+04 -1.25825e+05 3.12621e+04 -9.45631e+04 Temperature Pressure (bar) Constr. rmsd 2.99037e+02 -1.55722e+00 1.93583e-04 DD step 34154999 load imb.: force 19.5% Step Time Lambda 34155000 683100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91012e+03 1.23952e+04 4.39503e+01 6.12059e+01 -9.12474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47841e+04 -1.51923e+04 -1.25813e+05 3.10003e+04 -9.48131e+04 Temperature Pressure (bar) Constr. rmsd 2.96533e+02 1.59820e+00 2.00392e-04 DD step 34155499 load imb.: force 19.9% Step Time Lambda 34155500 683110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92248e+03 1.23502e+04 5.31677e+01 6.18464e+01 -9.10169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47943e+04 -1.51133e+04 -1.25537e+05 3.12533e+04 -9.42835e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 1.55650e+01 1.90652e-04 DD step 34155999 load imb.: force 25.2% Step Time Lambda 34156000 683120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22668e+03 1.24233e+04 2.98650e+01 5.81004e+01 -9.13316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39626e+04 -1.51879e+04 -1.24744e+05 3.17525e+04 -9.29916e+04 Temperature Pressure (bar) Constr. rmsd 3.03728e+02 -1.44182e+01 1.98045e-04 DD step 34156499 load imb.: force 19.0% Step Time Lambda 34156500 683130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11877e+03 1.25820e+04 2.96687e+01 6.02192e+01 -9.10865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52261e+04 -1.55049e+04 -1.26027e+05 3.14763e+04 -9.45504e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 2.80411e+01 1.92002e-04 DD step 34156999 load imb.: force 18.6% Step Time Lambda 34157000 683140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02644e+03 1.23676e+04 2.64727e+01 5.62895e+01 -9.10392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43067e+04 -1.52452e+04 -1.25114e+05 3.11539e+04 -9.39605e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 -7.11368e+01 1.93213e-04 DD step 34157499 load imb.: force 20.3% Step Time Lambda 34157500 683150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09649e+03 1.24790e+04 3.73684e+01 8.39905e+01 -9.08199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50415e+04 -1.53057e+04 -1.25470e+05 3.11739e+04 -9.42962e+04 Temperature Pressure (bar) Constr. rmsd 2.98193e+02 3.97966e+01 1.93673e-04 DD step 34157999 load imb.: force 20.3% Step Time Lambda 34158000 683160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94208e+03 1.20927e+04 3.28153e+01 7.11537e+01 -9.09856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49198e+04 -1.51518e+04 -1.25918e+05 3.18546e+04 -9.40638e+04 Temperature Pressure (bar) Constr. rmsd 3.04705e+02 -1.33176e+01 2.07753e-04 DD step 34158499 load imb.: force 18.6% Step Time Lambda 34158500 683170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01145e+03 1.23071e+04 2.20584e+01 6.05599e+01 -9.12938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42454e+04 -1.51056e+04 -1.25244e+05 3.17361e+04 -9.35075e+04 Temperature Pressure (bar) Constr. rmsd 3.03571e+02 9.08176e+00 2.05487e-04 DD step 34158999 load imb.: force 18.0% Step Time Lambda 34159000 683180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10683e+03 1.23361e+04 2.82169e+01 5.17921e+01 -9.16057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49358e+04 -1.52250e+04 -1.26244e+05 3.17871e+04 -9.44566e+04 Temperature Pressure (bar) Constr. rmsd 3.04059e+02 8.41092e+01 2.04948e-04 DD step 34159499 load imb.: force 21.3% Step Time Lambda 34159500 683190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04707e+03 1.23065e+04 2.41142e+01 8.13362e+01 -9.11847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47661e+04 -1.51426e+04 -1.25634e+05 3.14818e+04 -9.41526e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 -8.21237e+01 2.05653e-04 DD step 34159999 load imb.: force 20.5% Step Time Lambda 34160000 683200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14081e+03 1.23958e+04 3.70011e+01 5.48150e+01 -9.11593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48478e+04 -1.52581e+04 -1.25637e+05 3.09286e+04 -9.47083e+04 Temperature Pressure (bar) Constr. rmsd 2.95848e+02 -3.27511e+00 1.87171e-04 DD step 34160499 load imb.: force 18.8% Step Time Lambda 34160500 683210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09430e+03 1.21327e+04 3.28037e+01 5.72698e+01 -9.11106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46889e+04 -1.52055e+04 -1.25688e+05 3.13833e+04 -9.43046e+04 Temperature Pressure (bar) Constr. rmsd 3.00197e+02 -4.33654e+00 1.93853e-04 DD step 34160999 load imb.: force 25.7% Step Time Lambda 34161000 683220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11514e+03 1.24094e+04 4.25387e+01 7.01121e+01 -9.11241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50494e+04 -1.52913e+04 -1.25828e+05 3.08154e+04 -9.50122e+04 Temperature Pressure (bar) Constr. rmsd 2.94765e+02 -3.21413e+01 1.92305e-04 DD step 34161499 load imb.: force 18.8% Step Time Lambda 34161500 683230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03590e+03 1.21127e+04 4.44659e+01 5.37582e+01 -9.08754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48122e+04 -1.52052e+04 -1.25646e+05 3.10992e+04 -9.45468e+04 Temperature Pressure (bar) Constr. rmsd 2.97479e+02 8.30725e+00 1.92854e-04 DD step 34161999 load imb.: force 21.0% Step Time Lambda 34162000 683240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06851e+03 1.24140e+04 3.41445e+01 4.04732e+01 -9.10841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51025e+04 -1.53239e+04 -1.25953e+05 3.13743e+04 -9.45791e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 -1.11582e+02 2.00677e-04 DD step 34162499 load imb.: force 19.0% Step Time Lambda 34162500 683250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01635e+03 1.23846e+04 5.87316e+01 6.65109e+01 -9.09226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53175e+04 -1.52540e+04 -1.25968e+05 3.13777e+04 -9.45902e+04 Temperature Pressure (bar) Constr. rmsd 3.00143e+02 -5.87712e+01 2.03543e-04 DD step 34162999 load imb.: force 20.6% Step Time Lambda 34163000 683260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08765e+03 1.23680e+04 4.69357e+01 6.93478e+01 -9.03686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55549e+04 -1.53504e+04 -1.25702e+05 3.16794e+04 -9.40226e+04 Temperature Pressure (bar) Constr. rmsd 3.03029e+02 2.93266e+01 1.99800e-04 DD step 34163499 load imb.: force 17.8% Step Time Lambda 34163500 683270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02255e+03 1.23332e+04 2.86758e+01 5.97785e+01 -9.13186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45348e+04 -1.51364e+04 -1.25546e+05 3.10887e+04 -9.44569e+04 Temperature Pressure (bar) Constr. rmsd 2.97379e+02 -2.74365e+00 2.00931e-04 DD step 34163999 load imb.: force 19.4% Step Time Lambda 34164000 683280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90943e+03 1.25110e+04 4.37913e+01 5.56671e+01 -9.10520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46565e+04 -1.53683e+04 -1.25557e+05 3.17264e+04 -9.38305e+04 Temperature Pressure (bar) Constr. rmsd 3.03478e+02 -1.07540e+01 2.16089e-04 DD step 34164499 load imb.: force 20.8% Step Time Lambda 34164500 683290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14816e+03 1.22109e+04 4.44713e+01 3.67259e+01 -9.14281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49596e+04 -1.52542e+04 -1.26202e+05 3.11055e+04 -9.50962e+04 Temperature Pressure (bar) Constr. rmsd 2.97539e+02 -7.97581e+01 1.96385e-04 DD step 34164999 load imb.: force 20.0% Step Time Lambda 34165000 683300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96143e+03 1.23358e+04 4.94331e+01 6.62595e+01 -9.07027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50787e+04 -1.51709e+04 -1.25539e+05 3.13546e+04 -9.41847e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 -1.93142e+01 1.97019e-04 DD step 34165499 load imb.: force 20.1% Step Time Lambda 34165500 683310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16105e+03 1.22278e+04 4.59513e+01 5.58371e+01 -9.14963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50564e+04 -1.52004e+04 -1.26262e+05 3.12588e+04 -9.50036e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 -3.22395e+00 1.87255e-04 DD step 34165999 load imb.: force 17.9% Step Time Lambda 34166000 683320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96216e+03 1.21962e+04 4.30686e+01 5.33786e+01 -9.10540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42618e+04 -1.52210e+04 -1.25282e+05 3.15205e+04 -9.37614e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 -2.57515e+01 1.96290e-04 DD step 34166499 load imb.: force 18.3% Step Time Lambda 34166500 683330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35791e+03 1.21527e+04 3.14050e+01 5.91826e+01 -9.10876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42695e+04 -1.52330e+04 -1.24989e+05 3.13087e+04 -9.36802e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 -3.62604e+00 1.87422e-04 DD step 34166999 load imb.: force 19.2% Step Time Lambda 34167000 683340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16296e+03 1.21955e+04 3.83173e+01 6.70482e+01 -9.13968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44434e+04 -1.52558e+04 -1.25632e+05 3.13462e+04 -9.42861e+04 Temperature Pressure (bar) Constr. rmsd 2.99841e+02 8.50048e+01 1.94917e-04 DD step 34167499 load imb.: force 19.5% Step Time Lambda 34167500 683350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99187e+03 1.21067e+04 2.86447e+01 6.61016e+01 -9.07625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43103e+04 -1.50969e+04 -1.24976e+05 3.16594e+04 -9.33171e+04 Temperature Pressure (bar) Constr. rmsd 3.02837e+02 -6.96007e+01 2.01911e-04 DD step 34167999 load imb.: force 20.6% Step Time Lambda 34168000 683360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14186e+03 1.24560e+04 1.51951e+01 6.93463e+01 -9.04434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58571e+04 -1.53549e+04 -1.25973e+05 3.11402e+04 -9.48328e+04 Temperature Pressure (bar) Constr. rmsd 2.97871e+02 1.05877e+02 2.11712e-04 DD step 34168499 load imb.: force 17.9% Step Time Lambda 34168500 683370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22034e+03 1.22323e+04 2.41895e+01 9.02478e+01 -9.08932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50989e+04 -1.53659e+04 -1.25791e+05 3.14454e+04 -9.43456e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 7.71594e+01 2.07338e-04 DD step 34168999 load imb.: force 21.3% Step Time Lambda 34169000 683380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14209e+03 1.23690e+04 2.54946e+01 6.05541e+01 -9.05808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54705e+04 -1.53778e+04 -1.25832e+05 3.14822e+04 -9.43499e+04 Temperature Pressure (bar) Constr. rmsd 3.01142e+02 5.24635e+01 1.89189e-04 DD step 34169499 load imb.: force 19.4% Step Time Lambda 34169500 683390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14058e+03 1.22532e+04 3.27373e+01 6.37517e+01 -9.12115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46618e+04 -1.52287e+04 -1.25612e+05 3.12733e+04 -9.43384e+04 Temperature Pressure (bar) Constr. rmsd 2.99145e+02 1.44431e+01 1.84559e-04 DD step 34169999 load imb.: force 23.2% Step Time Lambda 34170000 683400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14294e+03 1.23234e+04 2.29986e+01 7.41850e+01 -9.10413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45504e+04 -1.52493e+04 -1.25277e+05 3.11906e+04 -9.40869e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 -4.03302e+01 1.89906e-04 DD step 34170499 load imb.: force 18.5% Step Time Lambda 34170500 683410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16488e+03 1.23675e+04 3.18226e+01 6.32582e+01 -9.06401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54442e+04 -1.53348e+04 -1.25792e+05 3.16846e+04 -9.41070e+04 Temperature Pressure (bar) Constr. rmsd 3.03078e+02 -2.60447e+00 1.97452e-04 DD step 34170999 load imb.: force 17.9% Step Time Lambda 34171000 683420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21229e+03 1.21011e+04 4.23829e+01 6.82079e+01 -9.15200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42745e+04 -1.51694e+04 -1.25540e+05 3.19023e+04 -9.36376e+04 Temperature Pressure (bar) Constr. rmsd 3.05161e+02 -3.64995e+00 1.99893e-04 DD step 34171499 load imb.: force 25.8% Step Time Lambda 34171500 683430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90564e+03 1.21560e+04 4.05885e+01 8.31203e+01 -9.10280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48489e+04 -1.51581e+04 -1.25850e+05 3.10188e+04 -9.48308e+04 Temperature Pressure (bar) Constr. rmsd 2.96710e+02 -1.49861e+02 1.87222e-04 DD step 34171999 load imb.: force 17.3% Step Time Lambda 34172000 683440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84242e+03 1.23339e+04 2.35772e+01 7.83996e+01 -9.10797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53754e+04 -1.52964e+04 -1.26473e+05 3.12333e+04 -9.52398e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 9.82317e+00 1.95303e-04 DD step 34172499 load imb.: force 20.5% Step Time Lambda 34172500 683450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07058e+03 1.22960e+04 2.50504e+01 6.76555e+01 -9.11276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48146e+04 -1.52739e+04 -1.25757e+05 3.12617e+04 -9.44952e+04 Temperature Pressure (bar) Constr. rmsd 2.99033e+02 5.54036e+01 1.97114e-04 DD step 34172999 load imb.: force 19.1% Step Time Lambda 34173000 683460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99216e+03 1.19485e+04 3.90723e+01 7.35526e+01 -9.12465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40870e+04 -1.51638e+04 -1.25444e+05 3.17567e+04 -9.36873e+04 Temperature Pressure (bar) Constr. rmsd 3.03769e+02 -5.37136e+00 1.98311e-04 DD step 34173499 load imb.: force 19.9% Step Time Lambda 34173500 683470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14696e+03 1.22463e+04 4.21891e+01 6.30765e+01 -9.06841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52530e+04 -1.52168e+04 -1.25655e+05 3.15476e+04 -9.41079e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 7.32738e+00 1.97258e-04 DD step 34173999 load imb.: force 21.9% Step Time Lambda 34174000 683480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19178e+03 1.22703e+04 3.50766e+01 7.38296e+01 -9.12709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45512e+04 -1.53353e+04 -1.25586e+05 3.09615e+04 -9.46250e+04 Temperature Pressure (bar) Constr. rmsd 2.96162e+02 -6.76622e+01 1.99028e-04 DD step 34174499 load imb.: force 20.6% Step Time Lambda 34174500 683490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36074e+03 1.19684e+04 2.91362e+01 6.51289e+01 -9.13218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42722e+04 -1.52286e+04 -1.25399e+05 3.11354e+04 -9.42638e+04 Temperature Pressure (bar) Constr. rmsd 2.97825e+02 3.35329e+01 1.92949e-04 DD step 34174999 load imb.: force 17.0% Step Time Lambda 34175000 683500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14308e+03 1.22517e+04 3.84881e+01 5.99944e+01 -9.12531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47588e+04 -1.53144e+04 -1.25833e+05 3.13692e+04 -9.44639e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 5.89293e+01 1.95326e-04 DD step 34175499 load imb.: force 18.9% Step Time Lambda 34175500 683510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11005e+03 1.22297e+04 2.23631e+01 7.84629e+01 -9.07976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49104e+04 -1.52851e+04 -1.25553e+05 3.14107e+04 -9.41419e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 9.34109e+01 2.01177e-04 DD step 34175999 load imb.: force 19.2% Step Time Lambda 34176000 683520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17544e+03 1.21924e+04 2.43967e+01 6.77719e+01 -9.18890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46933e+04 -1.52755e+04 -1.26398e+05 3.08680e+04 -9.55299e+04 Temperature Pressure (bar) Constr. rmsd 2.95267e+02 -5.08748e+01 1.98106e-04 DD step 34176499 load imb.: force 20.3% Step Time Lambda 34176500 683530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00235e+03 1.24731e+04 3.36522e+01 7.46278e+01 -9.08089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49992e+04 -1.52587e+04 -1.25483e+05 3.17128e+04 -9.37702e+04 Temperature Pressure (bar) Constr. rmsd 3.03348e+02 -3.60943e+00 1.95452e-04 DD step 34176999 load imb.: force 17.2% Step Time Lambda 34177000 683540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14272e+03 1.22959e+04 2.72340e+01 6.78911e+01 -9.08918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45715e+04 -1.53178e+04 -1.25247e+05 3.13000e+04 -9.39473e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 -2.44610e+01 1.97005e-04 DD step 34177499 load imb.: force 18.2% Step Time Lambda 34177500 683550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25246e+03 1.23629e+04 3.55955e+01 5.04125e+01 -9.06237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54194e+04 -1.54447e+04 -1.25786e+05 3.13109e+04 -9.44755e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 -2.25116e+00 2.09639e-04 DD step 34177999 load imb.: force 16.8% Step Time Lambda 34178000 683560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26152e+03 1.18295e+04 4.06111e+01 5.14106e+01 -9.18365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45904e+04 -1.50645e+04 -1.26308e+05 3.18963e+04 -9.44122e+04 Temperature Pressure (bar) Constr. rmsd 3.05104e+02 6.67956e+01 1.90434e-04 DD step 34178499 load imb.: force 21.7% Step Time Lambda 34178500 683570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06647e+03 1.22154e+04 3.68314e+01 5.79059e+01 -9.07664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50318e+04 -1.55061e+04 -1.25928e+05 3.16786e+04 -9.42490e+04 Temperature Pressure (bar) Constr. rmsd 3.03021e+02 -6.00097e+01 1.91334e-04 DD step 34178999 load imb.: force 20.6% Step Time Lambda 34179000 683580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18308e+03 1.23786e+04 1.92656e+01 7.57784e+01 -9.08575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50491e+04 -1.55514e+04 -1.25801e+05 3.13077e+04 -9.44936e+04 Temperature Pressure (bar) Constr. rmsd 2.99474e+02 -4.52093e+01 1.97688e-04 DD step 34179499 load imb.: force 19.1% Step Time Lambda 34179500 683590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20402e+03 1.22864e+04 3.45641e+01 6.51272e+01 -9.17404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50969e+04 -1.53695e+04 -1.26617e+05 3.16320e+04 -9.49847e+04 Temperature Pressure (bar) Constr. rmsd 3.02576e+02 -4.17389e+01 1.95168e-04 DD step 34179999 load imb.: force 17.4% Step Time Lambda 34180000 683600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10360e+03 1.21304e+04 1.95760e+01 6.60628e+01 -9.13869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52195e+04 -1.52680e+04 -1.26555e+05 3.11924e+04 -9.53624e+04 Temperature Pressure (bar) Constr. rmsd 2.98371e+02 -2.52826e+01 1.86372e-04 DD step 34180499 load imb.: force 19.2% Step Time Lambda 34180500 683610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14262e+03 1.21586e+04 2.17499e+01 7.55529e+01 -9.09129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47824e+04 -1.52058e+04 -1.25503e+05 3.11534e+04 -9.43491e+04 Temperature Pressure (bar) Constr. rmsd 2.97997e+02 6.45369e+01 1.84299e-04 DD step 34180999 load imb.: force 19.3% Step Time Lambda 34181000 683620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89366e+03 1.20981e+04 3.94254e+01 6.24344e+01 -9.08935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45944e+04 -1.51668e+04 -1.25561e+05 3.14884e+04 -9.40726e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 2.83321e+00 1.95408e-04 DD step 34181499 load imb.: force 20.9% Step Time Lambda 34181500 683630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03007e+03 1.21709e+04 3.46133e+01 6.97113e+01 -9.10437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49402e+04 -1.52459e+04 -1.25925e+05 3.18752e+04 -9.40493e+04 Temperature Pressure (bar) Constr. rmsd 3.04902e+02 4.36418e+01 2.10290e-04 DD step 34181999 load imb.: force 20.0% Step Time Lambda 34182000 683640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06162e+03 1.20552e+04 2.34469e+01 5.86505e+01 -9.07885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46375e+04 -1.52598e+04 -1.25487e+05 3.12332e+04 -9.42537e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 5.81072e+01 1.92818e-04 DD step 34182499 load imb.: force 20.2% Step Time Lambda 34182500 683650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07398e+03 1.21112e+04 4.14666e+01 4.55231e+01 -9.06734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45596e+04 -1.52204e+04 -1.25181e+05 3.09041e+04 -9.42770e+04 Temperature Pressure (bar) Constr. rmsd 2.95612e+02 -7.55999e+01 1.99645e-04 DD step 34182999 load imb.: force 23.5% Step Time Lambda 34183000 683660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03502e+03 1.23385e+04 5.52747e+01 3.24810e+01 -9.15176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44645e+04 -1.52274e+04 -1.25748e+05 3.12374e+04 -9.45109e+04 Temperature Pressure (bar) Constr. rmsd 2.98801e+02 -1.07649e+02 1.98417e-04 DD step 34183499 load imb.: force 18.7% Step Time Lambda 34183500 683670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08366e+03 1.22638e+04 3.63850e+01 6.12713e+01 -9.12949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49957e+04 -1.53236e+04 -1.26169e+05 3.15229e+04 -9.46462e+04 Temperature Pressure (bar) Constr. rmsd 3.01532e+02 -2.72124e+01 2.14261e-04 DD step 34183999 load imb.: force 19.4% Step Time Lambda 34184000 683680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00196e+03 1.23479e+04 3.64107e+01 6.95237e+01 -9.07892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45029e+04 -1.54020e+04 -1.25238e+05 3.10391e+04 -9.41992e+04 Temperature Pressure (bar) Constr. rmsd 2.96904e+02 1.24904e+01 1.87778e-04 DD step 34184499 load imb.: force 21.7% Step Time Lambda 34184500 683690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98002e+03 1.20820e+04 2.88409e+01 6.62408e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42412e+04 -1.50749e+04 -1.25495e+05 3.14698e+04 -9.40252e+04 Temperature Pressure (bar) Constr. rmsd 3.01024e+02 4.11082e+01 1.96815e-04 DD step 34184999 load imb.: force 23.4% Step Time Lambda 34185000 683700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03506e+03 1.21495e+04 3.01280e+01 4.81652e+01 -9.10576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46977e+04 -1.52509e+04 -1.25743e+05 3.13976e+04 -9.43457e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 -1.69106e+01 1.94407e-04 DD step 34185499 load imb.: force 19.6% Step Time Lambda 34185500 683710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23806e+03 1.23795e+04 3.32373e+01 6.91343e+01 -9.07784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54079e+04 -1.53224e+04 -1.25789e+05 3.14831e+04 -9.43058e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 -6.92337e+00 1.92477e-04 DD step 34185999 load imb.: force 20.8% Step Time Lambda 34186000 683720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07931e+03 1.21688e+04 2.14643e+01 4.95612e+01 -9.10476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42976e+04 -1.51931e+04 -1.25219e+05 3.10234e+04 -9.41958e+04 Temperature Pressure (bar) Constr. rmsd 2.96754e+02 -7.62801e+01 1.87396e-04 DD step 34186499 load imb.: force 18.7% Step Time Lambda 34186500 683730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07175e+03 1.23532e+04 2.79561e+01 4.86434e+01 -9.14981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50010e+04 -1.52855e+04 -1.26283e+05 3.14310e+04 -9.48522e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 -5.68701e+01 2.12294e-04 DD step 34186999 load imb.: force 22.8% Step Time Lambda 34187000 683740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13011e+03 1.21664e+04 3.83663e+01 5.52559e+01 -9.03328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49113e+04 -1.54289e+04 -1.25283e+05 3.08239e+04 -9.44590e+04 Temperature Pressure (bar) Constr. rmsd 2.94845e+02 -1.30475e+02 1.95475e-04 DD step 34187499 load imb.: force 20.7% Step Time Lambda 34187500 683750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92348e+03 1.23013e+04 3.82687e+01 4.84557e+01 -9.09230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47836e+04 -1.52447e+04 -1.25640e+05 3.15576e+04 -9.40821e+04 Temperature Pressure (bar) Constr. rmsd 3.01863e+02 1.17798e+01 1.99988e-04 DD step 34187999 load imb.: force 19.2% Step Time Lambda 34188000 683760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20209e+03 1.22460e+04 2.70914e+01 5.23799e+01 -9.08881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55062e+04 -1.53026e+04 -1.26169e+05 3.13873e+04 -9.47821e+04 Temperature Pressure (bar) Constr. rmsd 3.00234e+02 1.37227e+01 1.93094e-04 DD step 34188499 load imb.: force 20.7% Step Time Lambda 34188500 683770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17065e+03 1.24120e+04 2.60922e+01 5.54697e+01 -9.12806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54010e+04 -1.54477e+04 -1.26465e+05 3.10470e+04 -9.54181e+04 Temperature Pressure (bar) Constr. rmsd 2.96980e+02 3.51925e+00 1.94558e-04 DD step 34188999 load imb.: force 21.9% Step Time Lambda 34189000 683780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00098e+03 1.21500e+04 1.86097e+01 6.45870e+01 -9.08951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47710e+04 -1.51214e+04 -1.25553e+05 3.15294e+04 -9.40240e+04 Temperature Pressure (bar) Constr. rmsd 3.01594e+02 -1.07502e+01 1.95899e-04 DD step 34189499 load imb.: force 21.3% Step Time Lambda 34189500 683790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01889e+03 1.22933e+04 5.06800e+01 4.18917e+01 -9.10359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46030e+04 -1.51813e+04 -1.25416e+05 3.11768e+04 -9.42387e+04 Temperature Pressure (bar) Constr. rmsd 2.98222e+02 -1.42240e+01 1.93780e-04 DD step 34189999 load imb.: force 19.5% Step Time Lambda 34190000 683800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14218e+03 1.22583e+04 3.68825e+01 6.34494e+01 -9.08318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47889e+04 -1.51857e+04 -1.25306e+05 3.15322e+04 -9.37735e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 -2.80598e+01 1.91380e-04 DD step 34190499 load imb.: force 18.6% Step Time Lambda 34190500 683810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09935e+03 1.22022e+04 3.14337e+01 7.59202e+01 -9.09936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49842e+04 -1.52031e+04 -1.25772e+05 3.10659e+04 -9.47061e+04 Temperature Pressure (bar) Constr. rmsd 2.97160e+02 -2.36862e+01 1.81971e-04 DD step 34190999 load imb.: force 18.3% Step Time Lambda 34191000 683820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97795e+03 1.20728e+04 2.87542e+01 7.69128e+01 -9.09204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48009e+04 -1.52017e+04 -1.25767e+05 3.17546e+04 -9.40119e+04 Temperature Pressure (bar) Constr. rmsd 3.03748e+02 1.62112e+01 1.99800e-04 DD step 34191499 load imb.: force 21.6% Step Time Lambda 34191500 683830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19003e+03 1.23835e+04 3.98248e+01 5.78198e+01 -9.12941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57142e+04 -1.53566e+04 -1.26694e+05 3.15042e+04 -9.51895e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 2.05352e+01 2.07521e-04 DD step 34191999 load imb.: force 20.1% Step Time Lambda 34192000 683840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25750e+03 1.23901e+04 3.68504e+01 5.94561e+01 -9.11281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50700e+04 -1.53711e+04 -1.25825e+05 3.13178e+04 -9.45076e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 7.11655e+00 1.92448e-04 DD step 34192499 load imb.: force 18.1% Step Time Lambda 34192500 683850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07805e+03 1.24066e+04 2.11517e+01 6.33218e+01 -9.11469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47494e+04 -1.53741e+04 -1.25701e+05 3.09711e+04 -9.47302e+04 Temperature Pressure (bar) Constr. rmsd 2.96254e+02 4.24764e+00 1.86833e-04 DD step 34192999 load imb.: force 19.2% Step Time Lambda 34193000 683860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96684e+03 1.25062e+04 3.57970e+01 5.13600e+01 -9.10616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54082e+04 -1.52818e+04 -1.26191e+05 3.18399e+04 -9.43514e+04 Temperature Pressure (bar) Constr. rmsd 3.04564e+02 6.43476e+01 1.85126e-04 DD step 34193499 load imb.: force 16.4% Step Time Lambda 34193500 683870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12652e+03 1.22149e+04 2.70365e+01 8.10311e+01 -9.11665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48239e+04 -1.53257e+04 -1.25867e+05 3.18534e+04 -9.40131e+04 Temperature Pressure (bar) Constr. rmsd 3.04693e+02 -9.67181e+00 1.89853e-04 DD step 34193999 load imb.: force 21.0% Step Time Lambda 34194000 683880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20725e+03 1.22294e+04 3.10232e+01 6.54511e+01 -9.17468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48597e+04 -1.52317e+04 -1.26305e+05 3.13493e+04 -9.49558e+04 Temperature Pressure (bar) Constr. rmsd 2.99871e+02 -2.25861e+01 1.98636e-04 DD step 34194499 load imb.: force 19.7% Step Time Lambda 34194500 683890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05905e+03 1.24304e+04 2.37051e+01 5.57085e+01 -9.16028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56077e+04 -1.54718e+04 -1.27114e+05 3.12020e+04 -9.59115e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 8.07889e+01 2.05730e-04 DD step 34194999 load imb.: force 18.9% Step Time Lambda 34195000 683900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04572e+03 1.24347e+04 1.39239e+01 5.82615e+01 -9.12967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50483e+04 -1.53191e+04 -1.26111e+05 3.15335e+04 -9.45779e+04 Temperature Pressure (bar) Constr. rmsd 3.01633e+02 -6.58753e+01 1.91316e-04 DD step 34195499 load imb.: force 20.2% Step Time Lambda 34195500 683910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98955e+03 1.21479e+04 4.63340e+01 6.09470e+01 -9.11588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48775e+04 -1.51959e+04 -1.25987e+05 3.09013e+04 -9.50861e+04 Temperature Pressure (bar) Constr. rmsd 2.95586e+02 -1.34739e+01 1.97707e-04 DD step 34195999 load imb.: force 18.8% Step Time Lambda 34196000 683920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09797e+03 1.24012e+04 3.08507e+01 6.18684e+01 -9.12560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52702e+04 -1.51882e+04 -1.26123e+05 3.16325e+04 -9.44901e+04 Temperature Pressure (bar) Constr. rmsd 3.02580e+02 -3.30944e+00 1.96117e-04 DD step 34196499 load imb.: force 20.6% Step Time Lambda 34196500 683930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81123e+03 1.22670e+04 3.63130e+01 7.20038e+01 -9.13733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42679e+04 -1.50813e+04 -1.25536e+05 3.12935e+04 -9.42424e+04 Temperature Pressure (bar) Constr. rmsd 2.99337e+02 -1.00083e+02 1.98380e-04 DD step 34196999 load imb.: force 18.7% Step Time Lambda 34197000 683940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05778e+03 1.25295e+04 4.65503e+01 4.97908e+01 -9.11837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49956e+04 -1.53326e+04 -1.25828e+05 3.14005e+04 -9.44277e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -4.65985e+01 1.98054e-04 DD step 34197499 load imb.: force 20.2% Step Time Lambda 34197500 683950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24380e+03 1.22407e+04 4.88742e+01 7.68874e+01 -9.12065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45665e+04 -1.53487e+04 -1.25511e+05 3.14439e+04 -9.40675e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 -5.75867e+00 1.95931e-04 DD step 34197999 load imb.: force 21.3% Step Time Lambda 34198000 683960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07747e+03 1.22269e+04 2.23158e+01 7.38465e+01 -9.03734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46539e+04 -1.52378e+04 -1.24864e+05 3.16503e+04 -9.32142e+04 Temperature Pressure (bar) Constr. rmsd 3.02751e+02 -2.86774e+01 1.92635e-04 DD step 34198499 load imb.: force 20.0% Step Time Lambda 34198500 683970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00448e+03 1.21932e+04 4.15127e+01 4.28394e+01 -9.02112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50165e+04 -1.52453e+04 -1.25191e+05 3.12030e+04 -9.39880e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 1.92783e+01 1.97114e-04 DD step 34198999 load imb.: force 21.3% Step Time Lambda 34199000 683980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08737e+03 1.21586e+04 2.44305e+01 5.42080e+01 -9.13091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44307e+04 -1.51705e+04 -1.25586e+05 3.12000e+04 -9.43857e+04 Temperature Pressure (bar) Constr. rmsd 2.98443e+02 5.37685e+01 1.90681e-04 DD step 34199499 load imb.: force 18.9% Step Time Lambda 34199500 683990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05714e+03 1.23293e+04 4.66601e+01 6.28339e+01 -9.08863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44966e+04 -1.52339e+04 -1.25121e+05 3.16301e+04 -9.34908e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 5.40986e+01 1.96224e-04 DD step 34199999 load imb.: force 19.6% Step Time Lambda 34200000 684000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14672e+03 1.23041e+04 3.23423e+01 7.45860e+01 -9.10730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48328e+04 -1.52937e+04 -1.25642e+05 3.11833e+04 -9.44584e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 -6.70566e+01 2.08579e-04 DD step 34200499 load imb.: force 18.9% Step Time Lambda 34200500 684010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01424e+03 1.23394e+04 3.40047e+01 6.83877e+01 -9.14265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47432e+04 -1.53034e+04 -1.26017e+05 3.15915e+04 -9.44256e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 -1.16491e+01 2.07108e-04 DD step 34200999 load imb.: force 22.1% Step Time Lambda 34201000 684020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96639e+03 1.21454e+04 4.53120e+01 5.65652e+01 -9.09382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46580e+04 -1.52745e+04 -1.25657e+05 3.13403e+04 -9.43168e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 -8.49218e+01 2.00571e-04 DD step 34201499 load imb.: force 18.2% Step Time Lambda 34201500 684030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09679e+03 1.24442e+04 3.14712e+01 7.67923e+01 -9.11505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49810e+04 -1.53686e+04 -1.25851e+05 3.15895e+04 -9.42614e+04 Temperature Pressure (bar) Constr. rmsd 3.02169e+02 -8.66811e+01 1.93882e-04 DD step 34201999 load imb.: force 17.5% Step Time Lambda 34202000 684040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15282e+03 1.20656e+04 4.29143e+01 6.22119e+01 -9.09989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42192e+04 -1.51010e+04 -1.24996e+05 3.17629e+04 -9.32327e+04 Temperature Pressure (bar) Constr. rmsd 3.03828e+02 -7.52558e+01 1.98910e-04 DD step 34202499 load imb.: force 19.8% Step Time Lambda 34202500 684050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06928e+03 1.23135e+04 4.06543e+01 7.36083e+01 -9.10706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48548e+04 -1.53168e+04 -1.25745e+05 3.12622e+04 -9.44830e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 1.67333e+02 2.05402e-04 DD step 34202999 load imb.: force 20.9% Step Time Lambda 34203000 684060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11740e+03 1.22548e+04 4.27788e+01 6.02343e+01 -9.10321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49655e+04 -1.52979e+04 -1.25820e+05 3.17578e+04 -9.40625e+04 Temperature Pressure (bar) Constr. rmsd 3.03779e+02 -3.03640e+01 1.95938e-04 DD step 34203499 load imb.: force 23.5% Step Time Lambda 34203500 684070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08376e+03 1.22640e+04 3.32188e+01 6.44010e+01 -9.14173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53220e+04 -1.52639e+04 -1.26558e+05 3.12279e+04 -9.53299e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 7.35709e+01 2.05559e-04 DD step 34203999 load imb.: force 20.5% Step Time Lambda 34204000 684080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03858e+03 1.22349e+04 3.63640e+01 6.88154e+01 -9.14236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44244e+04 -1.51392e+04 -1.25608e+05 3.12303e+04 -9.43782e+04 Temperature Pressure (bar) Constr. rmsd 2.98733e+02 -2.88989e+01 1.91303e-04 DD step 34204499 load imb.: force 21.0% Step Time Lambda 34204500 684090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05883e+03 1.22549e+04 3.10752e+01 8.16726e+01 -9.10409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49325e+04 -1.52900e+04 -1.25837e+05 3.14135e+04 -9.44234e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 5.04194e+01 1.93017e-04 DD step 34204999 load imb.: force 18.5% Step Time Lambda 34205000 684100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90695e+03 1.22870e+04 4.66736e+01 7.78698e+01 -9.09112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53950e+04 -1.53724e+04 -1.26360e+05 3.17012e+04 -9.46590e+04 Temperature Pressure (bar) Constr. rmsd 3.03237e+02 8.06635e+01 1.95664e-04 DD step 34205499 load imb.: force 22.5% Step Time Lambda 34205500 684110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13002e+03 1.24600e+04 4.12232e+01 7.28808e+01 -9.09429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55218e+04 -1.53915e+04 -1.26152e+05 3.16352e+04 -9.45168e+04 Temperature Pressure (bar) Constr. rmsd 3.02606e+02 3.11262e+01 2.13515e-04 DD step 34205999 load imb.: force 21.7% Step Time Lambda 34206000 684120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92599e+03 1.23512e+04 2.30925e+01 5.72742e+01 -9.06127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52567e+04 -1.52433e+04 -1.25755e+05 3.12955e+04 -9.44596e+04 Temperature Pressure (bar) Constr. rmsd 2.99357e+02 -4.70558e+01 2.03695e-04 DD step 34206499 load imb.: force 21.2% Step Time Lambda 34206500 684130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99554e+03 1.20947e+04 3.88581e+01 6.08298e+01 -9.14616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46903e+04 -1.51414e+04 -1.26103e+05 3.15965e+04 -9.45069e+04 Temperature Pressure (bar) Constr. rmsd 3.02236e+02 9.31758e+01 1.96116e-04 DD step 34206999 load imb.: force 18.7% Step Time Lambda 34207000 684140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07398e+03 1.19594e+04 3.98827e+01 7.41832e+01 -9.12529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50507e+04 -1.51899e+04 -1.26346e+05 3.14636e+04 -9.48825e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 5.95741e+01 1.97526e-04 DD step 34207499 load imb.: force 19.9% Step Time Lambda 34207500 684150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05068e+03 1.23352e+04 4.75809e+01 7.99085e+01 -9.04939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49278e+04 -1.52851e+04 -1.25194e+05 3.18135e+04 -9.33800e+04 Temperature Pressure (bar) Constr. rmsd 3.04312e+02 -1.14222e+01 1.94900e-04 DD step 34207999 load imb.: force 26.3% Step Time Lambda 34208000 684160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13684e+03 1.22074e+04 4.38872e+01 6.66019e+01 -9.13556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42854e+04 -1.52465e+04 -1.25433e+05 3.12935e+04 -9.41392e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 -2.80371e+00 1.90905e-04 DD step 34208499 load imb.: force 18.6% Step Time Lambda 34208500 684170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03960e+03 1.24146e+04 4.30045e+01 7.74041e+01 -9.08886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54309e+04 -1.53763e+04 -1.26121e+05 3.10948e+04 -9.50264e+04 Temperature Pressure (bar) Constr. rmsd 2.97437e+02 1.14849e+01 1.89102e-04 DD step 34208999 load imb.: force 18.5% Step Time Lambda 34209000 684180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26014e+03 1.23415e+04 3.27103e+01 7.52446e+01 -9.12676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45355e+04 -1.54275e+04 -1.25521e+05 3.13509e+04 -9.41701e+04 Temperature Pressure (bar) Constr. rmsd 2.99887e+02 -6.27136e+01 1.96054e-04 DD step 34209499 load imb.: force 21.2% Step Time Lambda 34209500 684190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18564e+03 1.22328e+04 4.14046e+01 6.94595e+01 -9.12031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42337e+04 -1.52883e+04 -1.25196e+05 3.13939e+04 -9.38019e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 -7.11054e+01 1.92447e-04 DD step 34209999 load imb.: force 23.8% Step Time Lambda 34210000 684200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20210e+03 1.24640e+04 2.82451e+01 6.37919e+01 -9.10533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52498e+04 -1.55381e+04 -1.26083e+05 3.15683e+04 -9.45147e+04 Temperature Pressure (bar) Constr. rmsd 3.01966e+02 5.84743e+01 1.88744e-04 DD step 34210499 load imb.: force 19.2% Step Time Lambda 34210500 684210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92204e+03 1.23652e+04 3.21607e+01 8.23262e+01 -9.06192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48540e+04 -1.52625e+04 -1.25334e+05 3.11553e+04 -9.41787e+04 Temperature Pressure (bar) Constr. rmsd 2.98016e+02 4.15161e+01 1.88191e-04 DD step 34210999 load imb.: force 20.5% Step Time Lambda 34211000 684220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02766e+03 1.21200e+04 3.19803e+01 6.14330e+01 -9.12733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43795e+04 -1.50717e+04 -1.25483e+05 3.10127e+04 -9.44708e+04 Temperature Pressure (bar) Constr. rmsd 2.96651e+02 1.15144e+02 1.97764e-04 DD step 34211499 load imb.: force 17.6% Step Time Lambda 34211500 684230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95623e+03 1.23278e+04 3.34251e+01 6.34917e+01 -9.13154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48567e+04 -1.51456e+04 -1.25937e+05 3.12329e+04 -9.47039e+04 Temperature Pressure (bar) Constr. rmsd 2.98758e+02 -3.90133e+01 1.96258e-04 DD step 34211999 load imb.: force 20.3% Step Time Lambda 34212000 684240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11645e+03 1.21706e+04 2.90246e+01 8.02199e+01 -9.12776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51181e+04 -1.51748e+04 -1.26174e+05 3.07706e+04 -9.54036e+04 Temperature Pressure (bar) Constr. rmsd 2.94336e+02 4.25827e+01 1.82868e-04 DD step 34212499 load imb.: force 19.8% Step Time Lambda 34212500 684250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25099e+03 1.24401e+04 4.23726e+01 7.62632e+01 -9.11146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60194e+04 -1.54207e+04 -1.26745e+05 3.15903e+04 -9.51547e+04 Temperature Pressure (bar) Constr. rmsd 3.02176e+02 9.52960e+01 1.90481e-04 DD step 34212999 load imb.: force 18.6% Step Time Lambda 34213000 684260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93208e+03 1.22903e+04 5.21176e+01 4.85553e+01 -9.14362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48225e+04 -1.52110e+04 -1.26147e+05 3.11274e+04 -9.50193e+04 Temperature Pressure (bar) Constr. rmsd 2.97748e+02 1.12971e+01 1.92194e-04 DD step 34213499 load imb.: force 20.1% Step Time Lambda 34213500 684270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06767e+03 1.20442e+04 5.07393e+01 6.00904e+01 -9.12480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43430e+04 -1.50513e+04 -1.25420e+05 3.12229e+04 -9.41967e+04 Temperature Pressure (bar) Constr. rmsd 2.98663e+02 -3.33032e+01 1.89613e-04 DD step 34213999 load imb.: force 19.5% Step Time Lambda 34214000 684280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08215e+03 1.22057e+04 3.52177e+01 5.46537e+01 -9.09936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47133e+04 -1.52180e+04 -1.25547e+05 3.10847e+04 -9.44626e+04 Temperature Pressure (bar) Constr. rmsd 2.97340e+02 -4.32593e+01 2.00001e-04 DD step 34214499 load imb.: force 19.4% Step Time Lambda 34214500 684290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16188e+03 1.22760e+04 2.34639e+01 5.70479e+01 -9.08016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49887e+04 -1.53763e+04 -1.25648e+05 3.10904e+04 -9.45579e+04 Temperature Pressure (bar) Constr. rmsd 2.97395e+02 4.36537e+01 2.00706e-04 DD step 34214999 load imb.: force 17.9% Step Time Lambda 34215000 684300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78488e+03 1.22370e+04 2.12649e+01 6.48074e+01 -9.05887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46333e+04 -1.51066e+04 -1.25221e+05 3.17946e+04 -9.34260e+04 Temperature Pressure (bar) Constr. rmsd 3.04131e+02 3.26950e+01 2.02668e-04 DD step 34215499 load imb.: force 17.6% Step Time Lambda 34215500 684310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10434e+03 1.23676e+04 4.39091e+01 6.21166e+01 -9.07962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47261e+04 -1.52622e+04 -1.25206e+05 3.19091e+04 -9.32974e+04 Temperature Pressure (bar) Constr. rmsd 3.05226e+02 1.38749e+02 2.05511e-04 DD step 34215999 load imb.: force 21.4% Step Time Lambda 34216000 684320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89923e+03 1.22529e+04 3.55490e+01 4.46681e+01 -9.09894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45081e+04 -1.51915e+04 -1.25457e+05 3.14785e+04 -9.39782e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 2.29371e+01 1.96352e-04 DD step 34216499 load imb.: force 20.9% Step Time Lambda 34216500 684330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84491e+03 1.21191e+04 2.29882e+01 5.89371e+01 -9.08565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46841e+04 -1.50220e+04 -1.25517e+05 3.17006e+04 -9.38160e+04 Temperature Pressure (bar) Constr. rmsd 3.03232e+02 -4.22647e-01 1.90389e-04 DD step 34216999 load imb.: force 18.3% Step Time Lambda 34217000 684340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99744e+03 1.21448e+04 3.05699e+01 6.80498e+01 -9.12405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48906e+04 -1.51973e+04 -1.26088e+05 3.14597e+04 -9.46279e+04 Temperature Pressure (bar) Constr. rmsd 3.00927e+02 -4.39455e+01 1.94996e-04 DD step 34217499 load imb.: force 21.8% Step Time Lambda 34217500 684350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03086e+03 1.24841e+04 4.82948e+01 3.69483e+01 -9.08642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49261e+04 -1.52789e+04 -1.25469e+05 3.21049e+04 -9.33641e+04 Temperature Pressure (bar) Constr. rmsd 3.07099e+02 2.51370e+01 2.03945e-04 DD step 34217999 load imb.: force 20.6% Step Time Lambda 34218000 684360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05806e+03 1.22372e+04 3.10666e+01 6.59652e+01 -9.15470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52464e+04 -1.51852e+04 -1.26586e+05 3.09574e+04 -9.56289e+04 Temperature Pressure (bar) Constr. rmsd 2.96123e+02 -7.60934e+01 1.98384e-04 DD step 34218499 load imb.: force 20.9% Step Time Lambda 34218500 684370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27802e+03 1.24001e+04 4.86199e+01 5.25404e+01 -9.15251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56678e+04 -1.53903e+04 -1.26804e+05 3.13082e+04 -9.54958e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 -1.32331e+01 1.90085e-04 DD step 34218999 load imb.: force 19.6% Step Time Lambda 34219000 684380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11757e+03 1.21520e+04 4.40444e+01 7.05802e+01 -9.10320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46202e+04 -1.51919e+04 -1.25460e+05 3.14247e+04 -9.40351e+04 Temperature Pressure (bar) Constr. rmsd 3.00593e+02 -9.01103e+01 2.00538e-04 DD step 34219499 load imb.: force 19.1% Step Time Lambda 34219500 684390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05936e+03 1.24153e+04 3.77706e+01 3.96825e+01 -9.11431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52399e+04 -1.52597e+04 -1.26091e+05 3.18262e+04 -9.42644e+04 Temperature Pressure (bar) Constr. rmsd 3.04433e+02 -1.14572e+00 1.94580e-04 DD step 34219999 load imb.: force 20.2% Step Time Lambda 34220000 684400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91410e+03 1.21897e+04 3.59255e+01 5.50486e+01 -9.10689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48809e+04 -1.52221e+04 -1.25977e+05 3.11536e+04 -9.48236e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 -2.87684e+01 1.84618e-04 DD step 34220499 load imb.: force 16.6% Step Time Lambda 34220500 684410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91321e+03 1.22018e+04 2.64273e+01 6.19798e+01 -9.10160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45620e+04 -1.52073e+04 -1.25582e+05 3.11875e+04 -9.43944e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 1.38213e+02 2.01577e-04 DD step 34220999 load imb.: force 18.9% Step Time Lambda 34221000 684420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19050e+03 1.22818e+04 4.02516e+01 5.04824e+01 -9.10869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50297e+04 -1.52739e+04 -1.25828e+05 3.14507e+04 -9.43768e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 1.31656e+01 1.99101e-04 DD step 34221499 load imb.: force 18.0% Step Time Lambda 34221500 684430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03858e+03 1.23239e+04 3.66077e+01 6.50527e+01 -9.06367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51696e+04 -1.52915e+04 -1.25634e+05 3.13659e+04 -9.42678e+04 Temperature Pressure (bar) Constr. rmsd 3.00030e+02 7.77171e+01 1.98047e-04 DD step 34221999 load imb.: force 20.3% Step Time Lambda 34222000 684440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95832e+03 1.22964e+04 2.67221e+01 7.09981e+01 -9.12168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48175e+04 -1.53112e+04 -1.25993e+05 3.12273e+04 -9.47657e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 6.66474e+01 1.95348e-04 DD step 34222499 load imb.: force 21.5% Step Time Lambda 34222500 684450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01045e+03 1.23739e+04 3.84620e+01 5.98753e+01 -9.09119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47376e+04 -1.53300e+04 -1.25497e+05 3.16021e+04 -9.38946e+04 Temperature Pressure (bar) Constr. rmsd 3.02289e+02 -5.80313e+00 1.95172e-04 DD step 34222999 load imb.: force 17.1% Step Time Lambda 34223000 684460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97544e+03 1.22405e+04 4.16617e+01 5.37119e+01 -9.02703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52221e+04 -1.52486e+04 -1.25430e+05 3.15865e+04 -9.38432e+04 Temperature Pressure (bar) Constr. rmsd 3.02141e+02 6.58736e+01 1.97826e-04 DD step 34223499 load imb.: force 22.3% Step Time Lambda 34223500 684470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93446e+03 1.21444e+04 2.57077e+01 8.38964e+01 -9.12475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47867e+04 -1.52324e+04 -1.26078e+05 3.09867e+04 -9.50914e+04 Temperature Pressure (bar) Constr. rmsd 2.96403e+02 1.33110e+01 1.96783e-04 DD step 34223999 load imb.: force 19.6% Step Time Lambda 34224000 684480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97683e+03 1.25198e+04 2.39160e+01 6.79127e+01 -9.00100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52022e+04 -1.53329e+04 -1.24957e+05 3.13542e+04 -9.36025e+04 Temperature Pressure (bar) Constr. rmsd 2.99918e+02 2.09251e+01 1.94047e-04 DD step 34224499 load imb.: force 20.8% Step Time Lambda 34224500 684490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87311e+03 1.23575e+04 3.56792e+01 4.71102e+01 -9.16115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46599e+04 -1.51984e+04 -1.26156e+05 3.08910e+04 -9.52654e+04 Temperature Pressure (bar) Constr. rmsd 2.95487e+02 -4.10269e+01 1.91228e-04 DD step 34224999 load imb.: force 20.5% Step Time Lambda 34225000 684500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17113e+03 1.22704e+04 3.84722e+01 6.89180e+01 -9.05363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54438e+04 -1.53366e+04 -1.25768e+05 3.11441e+04 -9.46237e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 2.65668e+01 1.99299e-04 DD step 34225499 load imb.: force 16.5% Step Time Lambda 34225500 684510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04936e+03 1.22677e+04 1.72689e+01 6.33261e+01 -9.12373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47393e+04 -1.52871e+04 -1.25866e+05 3.13320e+04 -9.45340e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 -1.42676e+01 2.02358e-04 DD step 34225999 load imb.: force 21.1% Step Time Lambda 34226000 684520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17512e+03 1.22295e+04 4.19093e+01 6.78647e+01 -9.18413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53905e+04 -1.52244e+04 -1.26942e+05 3.08679e+04 -9.60738e+04 Temperature Pressure (bar) Constr. rmsd 2.95267e+02 7.76925e+00 1.87601e-04 DD step 34226499 load imb.: force 20.0% Step Time Lambda 34226500 684530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97279e+03 1.23375e+04 4.07849e+01 7.37475e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52968e+04 -1.52990e+04 -1.26287e+05 3.15599e+04 -9.47272e+04 Temperature Pressure (bar) Constr. rmsd 3.01885e+02 6.19756e+01 1.93444e-04 DD step 34226999 load imb.: force 19.8% Step Time Lambda 34227000 684540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13421e+03 1.22295e+04 2.08088e+01 5.57726e+01 -9.13209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44914e+04 -1.52267e+04 -1.25599e+05 3.13502e+04 -9.42485e+04 Temperature Pressure (bar) Constr. rmsd 2.99880e+02 9.10315e+01 1.98514e-04 DD step 34227499 load imb.: force 19.6% Step Time Lambda 34227500 684550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21274e+03 1.22647e+04 3.66411e+01 6.58074e+01 -9.04514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50590e+04 -1.53379e+04 -1.25268e+05 3.12308e+04 -9.40376e+04 Temperature Pressure (bar) Constr. rmsd 2.98737e+02 6.69410e+01 1.88997e-04 DD step 34227999 load imb.: force 22.7% Step Time Lambda 34228000 684560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97156e+03 1.22831e+04 4.06569e+01 6.08046e+01 -9.05296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52197e+04 -1.52813e+04 -1.25674e+05 3.10746e+04 -9.45999e+04 Temperature Pressure (bar) Constr. rmsd 2.97243e+02 1.21186e+01 1.87466e-04 DD step 34228499 load imb.: force 19.9% Step Time Lambda 34228500 684570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17098e+03 1.23178e+04 4.06205e+01 5.80570e+01 -9.09384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49287e+04 -1.52312e+04 -1.25511e+05 3.08636e+04 -9.46473e+04 Temperature Pressure (bar) Constr. rmsd 2.95225e+02 5.72343e+01 2.06942e-04 DD step 34228999 load imb.: force 19.2% Step Time Lambda 34229000 684580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99229e+03 1.21925e+04 3.40355e+01 6.82331e+01 -9.06140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49844e+04 -1.52600e+04 -1.25572e+05 3.14842e+04 -9.40873e+04 Temperature Pressure (bar) Constr. rmsd 3.01162e+02 5.46927e+01 1.94921e-04 DD step 34229499 load imb.: force 17.3% Step Time Lambda 34229500 684590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05150e+03 1.21599e+04 2.32458e+01 5.98303e+01 -9.08375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45148e+04 -1.52335e+04 -1.25291e+05 3.13616e+04 -9.39296e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 2.54242e+01 1.98477e-04 DD step 34229999 load imb.: force 20.1% Step Time Lambda 34230000 684600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89707e+03 1.22567e+04 2.80066e+01 6.29201e+01 -9.12668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44483e+04 -1.52273e+04 -1.25698e+05 3.18947e+04 -9.38031e+04 Temperature Pressure (bar) Constr. rmsd 3.05088e+02 -4.27937e+01 2.04024e-04 DD step 34230499 load imb.: force 19.9% Step Time Lambda 34230500 684610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23364e+03 1.20556e+04 4.21074e+01 5.19988e+01 -9.17298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43093e+04 -1.53189e+04 -1.25975e+05 3.10001e+04 -9.49744e+04 Temperature Pressure (bar) Constr. rmsd 2.96531e+02 -5.12426e+01 1.96697e-04 DD step 34230999 load imb.: force 21.3% Step Time Lambda 34231000 684620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08445e+03 1.24138e+04 4.38927e+01 6.52319e+01 -9.07210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53264e+04 -1.54568e+04 -1.25897e+05 3.11154e+04 -9.47814e+04 Temperature Pressure (bar) Constr. rmsd 2.97634e+02 -4.56727e+01 1.88228e-04 DD step 34231499 load imb.: force 18.6% Step Time Lambda 34231500 684630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01144e+03 1.23030e+04 2.89392e+01 8.55012e+01 -9.13085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48119e+04 -1.52069e+04 -1.25898e+05 3.14353e+04 -9.44631e+04 Temperature Pressure (bar) Constr. rmsd 3.00694e+02 4.26572e+01 2.05126e-04 DD step 34231999 load imb.: force 20.6% Step Time Lambda 34232000 684640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15873e+03 1.22493e+04 3.88332e+01 5.76965e+01 -9.09557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50657e+04 -1.52422e+04 -1.25759e+05 3.11120e+04 -9.46471e+04 Temperature Pressure (bar) Constr. rmsd 2.97601e+02 -7.39900e+01 1.84688e-04 DD step 34232499 load imb.: force 18.3% Step Time Lambda 34232500 684650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14483e+03 1.22322e+04 3.61331e+01 6.50211e+01 -9.06915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57267e+04 -1.53195e+04 -1.26260e+05 3.11720e+04 -9.50875e+04 Temperature Pressure (bar) Constr. rmsd 2.98176e+02 -1.45325e+01 1.91506e-04 DD step 34232999 load imb.: force 20.3% Step Time Lambda 34233000 684660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10222e+03 1.22669e+04 3.44068e+01 6.62476e+01 -9.14889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53848e+04 -1.53292e+04 -1.26733e+05 3.17324e+04 -9.50007e+04 Temperature Pressure (bar) Constr. rmsd 3.03536e+02 -6.48325e+01 1.99533e-04 DD step 34233499 load imb.: force 19.2% Step Time Lambda 34233500 684670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88516e+03 1.21311e+04 3.51400e+01 7.27926e+01 -9.07726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46153e+04 -1.51498e+04 -1.25414e+05 3.15304e+04 -9.38832e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 -6.41524e+01 1.86630e-04 DD step 34233999 load imb.: force 19.0% Step Time Lambda 34234000 684680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02612e+03 1.23990e+04 3.53709e+01 3.93214e+01 -9.07333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51675e+04 -1.53375e+04 -1.25738e+05 3.14213e+04 -9.43171e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 2.64485e+01 1.91102e-04 DD step 34234499 load imb.: force 19.3% Step Time Lambda 34234500 684690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13300e+03 1.22763e+04 4.48018e+01 7.38027e+01 -9.16363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44899e+04 -1.53609e+04 -1.25959e+05 3.15935e+04 -9.43657e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 7.58369e-01 1.86609e-04 DD step 34234999 load imb.: force 19.9% Step Time Lambda 34235000 684700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95321e+03 1.23609e+04 2.97584e+01 7.74353e+01 -9.09901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49263e+04 -1.52820e+04 -1.25777e+05 3.13318e+04 -9.44452e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 -5.62393e+01 1.90316e-04 DD step 34235499 load imb.: force 20.2% Step Time Lambda 34235500 684710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12216e+03 1.20245e+04 3.74776e+01 7.06027e+01 -9.12907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49801e+04 -1.52311e+04 -1.26247e+05 3.14436e+04 -9.48035e+04 Temperature Pressure (bar) Constr. rmsd 3.00773e+02 1.69229e+01 1.93667e-04 DD step 34235999 load imb.: force 19.5% Step Time Lambda 34236000 684720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08808e+03 1.23537e+04 4.51580e+01 4.83007e+01 -9.11154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56464e+04 -1.52859e+04 -1.26512e+05 3.16348e+04 -9.48777e+04 Temperature Pressure (bar) Constr. rmsd 3.02602e+02 -4.28430e+01 1.96349e-04 DD step 34236499 load imb.: force 18.6% Step Time Lambda 34236500 684730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23559e+03 1.22259e+04 4.26984e+01 6.62365e+01 -9.12777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42186e+04 -1.52954e+04 -1.25221e+05 3.07566e+04 -9.44647e+04 Temperature Pressure (bar) Constr. rmsd 2.94202e+02 -2.64658e+00 1.75849e-04 DD step 34236999 load imb.: force 19.1% Step Time Lambda 34237000 684740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02048e+03 1.23025e+04 3.30836e+01 7.30695e+01 -9.07498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51848e+04 -1.52853e+04 -1.25791e+05 3.14541e+04 -9.43367e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 8.37146e+01 1.99518e-04 DD step 34237499 load imb.: force 19.8% Step Time Lambda 34237500 684750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97187e+03 1.20715e+04 3.25268e+01 6.50399e+01 -9.09934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47596e+04 -1.51798e+04 -1.25792e+05 3.13151e+04 -9.44768e+04 Temperature Pressure (bar) Constr. rmsd 2.99544e+02 -3.84882e+01 1.92128e-04 DD step 34237999 load imb.: force 21.0% Step Time Lambda 34238000 684760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10574e+03 1.21507e+04 3.76358e+01 6.45151e+01 -9.12579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48517e+04 -1.52882e+04 -1.26039e+05 3.16153e+04 -9.44240e+04 Temperature Pressure (bar) Constr. rmsd 3.02416e+02 -2.72639e+01 1.96019e-04 DD step 34238499 load imb.: force 20.4% Step Time Lambda 34238500 684770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95434e+03 1.22845e+04 2.26671e+01 7.01247e+01 -9.10626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49253e+04 -1.51283e+04 -1.25785e+05 3.12398e+04 -9.45448e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 -3.52506e+01 2.03518e-04 DD step 34238999 load imb.: force 18.9% Step Time Lambda 34239000 684780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00786e+03 1.21976e+04 2.49888e+01 5.29950e+01 -9.10421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53811e+04 -1.53352e+04 -1.26475e+05 3.14345e+04 -9.50405e+04 Temperature Pressure (bar) Constr. rmsd 3.00687e+02 5.72467e+00 1.98062e-04 DD step 34239499 load imb.: force 18.6% Step Time Lambda 34239500 684790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96103e+03 1.23677e+04 4.59469e+01 6.42095e+01 -9.14761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51611e+04 -1.52510e+04 -1.26449e+05 3.15032e+04 -9.49460e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 5.47093e+01 2.12761e-04 DD step 34239999 load imb.: force 19.2% Step Time Lambda 34240000 684800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11620e+03 1.22933e+04 3.24307e+01 4.35766e+01 -9.11102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46417e+04 -1.52567e+04 -1.25523e+05 3.15215e+04 -9.40017e+04 Temperature Pressure (bar) Constr. rmsd 3.01518e+02 -6.92922e+01 2.05650e-04 DD step 34240499 load imb.: force 18.0% Step Time Lambda 34240500 684810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08405e+03 1.21508e+04 4.15913e+01 6.23101e+01 -9.07677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49398e+04 -1.52948e+04 -1.25664e+05 3.10485e+04 -9.46151e+04 Temperature Pressure (bar) Constr. rmsd 2.96994e+02 4.80756e+01 2.00873e-04 DD step 34240999 load imb.: force 19.0% Step Time Lambda 34241000 684820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05364e+03 1.21482e+04 4.14940e+01 6.47063e+01 -9.12051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50343e+04 -1.53386e+04 -1.26270e+05 3.10696e+04 -9.52005e+04 Temperature Pressure (bar) Constr. rmsd 2.97196e+02 7.98181e+01 1.82172e-04 DD step 34241499 load imb.: force 21.4% Step Time Lambda 34241500 684830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98664e+03 1.22139e+04 4.26906e+01 4.06913e+01 -9.07716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57046e+04 -1.54404e+04 -1.26633e+05 3.15481e+04 -9.50846e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 4.13725e+01 1.87345e-04 DD step 34241999 load imb.: force 20.1% Step Time Lambda 34242000 684840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10956e+03 1.21963e+04 3.53247e+01 7.87412e+01 -9.12943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45668e+04 -1.51910e+04 -1.25632e+05 3.15462e+04 -9.40858e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 -2.25095e+01 2.04209e-04 DD step 34242499 load imb.: force 19.3% Step Time Lambda 34242500 684850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04645e+03 1.21672e+04 6.07860e+01 6.60976e+01 -9.09617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43276e+04 -1.51292e+04 -1.25078e+05 3.16644e+04 -9.34137e+04 Temperature Pressure (bar) Constr. rmsd 3.02885e+02 -6.47540e+01 2.00795e-04 DD step 34242999 load imb.: force 18.5% Step Time Lambda 34243000 684860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16451e+03 1.23151e+04 1.91117e+01 7.14493e+01 -9.14232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48609e+04 -1.52461e+04 -1.25960e+05 3.15043e+04 -9.44557e+04 Temperature Pressure (bar) Constr. rmsd 3.01354e+02 4.32162e+01 2.09660e-04 DD step 34243499 load imb.: force 18.4% Step Time Lambda 34243500 684870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22436e+03 1.24446e+04 1.79116e+01 6.43476e+01 -9.12094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52199e+04 -1.54316e+04 -1.26110e+05 3.14010e+04 -9.47087e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 5.66569e+01 2.05058e-04 DD step 34243999 load imb.: force 17.3% Step Time Lambda 34244000 684880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13685e+03 1.22206e+04 3.14849e+01 6.04609e+01 -9.13709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48829e+04 -1.54264e+04 -1.26231e+05 3.10337e+04 -9.51970e+04 Temperature Pressure (bar) Constr. rmsd 2.96852e+02 2.03855e+01 1.92417e-04 DD step 34244499 load imb.: force 18.1% Step Time Lambda 34244500 684890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78979e+03 1.22196e+04 2.41334e+01 5.57051e+01 -9.10077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52040e+04 -1.51044e+04 -1.26227e+05 3.12712e+04 -9.49556e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 8.59337e+01 1.92539e-04 DD step 34244999 load imb.: force 20.9% Step Time Lambda 34245000 684900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14048e+03 1.23442e+04 3.19475e+01 4.22048e+01 -9.12106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54905e+04 -1.54248e+04 -1.26567e+05 3.15607e+04 -9.50063e+04 Temperature Pressure (bar) Constr. rmsd 3.01893e+02 7.19345e+00 1.92425e-04 DD step 34245499 load imb.: force 22.4% Step Time Lambda 34245500 684910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91824e+03 1.24072e+04 3.83241e+01 6.29403e+01 -9.03415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50036e+04 -1.53081e+04 -1.25226e+05 3.16818e+04 -9.35446e+04 Temperature Pressure (bar) Constr. rmsd 3.03052e+02 -7.44159e+01 2.06109e-04 DD step 34245999 load imb.: force 19.4% Step Time Lambda 34246000 684920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18319e+03 1.21864e+04 4.13199e+01 4.22810e+01 -9.07167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52064e+04 -1.53106e+04 -1.25780e+05 3.16650e+04 -9.41155e+04 Temperature Pressure (bar) Constr. rmsd 3.02891e+02 -3.84233e+01 2.03900e-04 DD step 34246499 load imb.: force 16.5% Step Time Lambda 34246500 684930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19417e+03 1.24013e+04 2.62084e+01 5.41645e+01 -9.14415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48549e+04 -1.52536e+04 -1.25874e+05 3.15282e+04 -9.43460e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 -1.32085e+02 1.96680e-04 DD step 34246999 load imb.: force 17.4% Step Time Lambda 34247000 684940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13923e+03 1.22366e+04 2.45991e+01 5.53090e+01 -9.15420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48339e+04 -1.51970e+04 -1.26117e+05 3.12874e+04 -9.48298e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 -5.56830e+01 2.02304e-04 DD step 34247499 load imb.: force 20.6% Step Time Lambda 34247500 684950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96944e+03 1.23348e+04 4.28821e+01 5.81437e+01 -9.11337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53998e+04 -1.53049e+04 -1.26433e+05 3.15882e+04 -9.48449e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 7.88799e+01 2.01338e-04 DD step 34247999 load imb.: force 18.4% Step Time Lambda 34248000 684960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13408e+03 1.21907e+04 4.21284e+01 6.04275e+01 -9.07841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51862e+04 -1.52254e+04 -1.25768e+05 3.15713e+04 -9.41971e+04 Temperature Pressure (bar) Constr. rmsd 3.01995e+02 1.55367e+01 1.94221e-04 DD step 34248499 load imb.: force 17.9% Step Time Lambda 34248500 684970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09487e+03 1.21263e+04 3.27276e+01 6.12655e+01 -9.07245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44571e+04 -1.52446e+04 -1.25111e+05 3.16248e+04 -9.34862e+04 Temperature Pressure (bar) Constr. rmsd 3.02507e+02 -7.94682e+01 1.99049e-04 DD step 34248999 load imb.: force 17.9% Step Time Lambda 34249000 684980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91988e+03 1.24083e+04 2.22935e+01 4.51576e+01 -9.13765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46793e+04 -1.54099e+04 -1.26070e+05 3.12952e+04 -9.47749e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 -7.41100e+00 2.00761e-04 DD step 34249499 load imb.: force 19.6% Step Time Lambda 34249500 684990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07744e+03 1.24250e+04 2.91430e+01 5.51956e+01 -9.13616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53909e+04 -1.52685e+04 -1.26434e+05 3.15763e+04 -9.48579e+04 Temperature Pressure (bar) Constr. rmsd 3.02043e+02 -3.16344e+01 1.97325e-04 DD step 34249999 load imb.: force 19.3% Step Time Lambda 34250000 685000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11372e+03 1.21343e+04 3.44243e+01 6.67846e+01 -9.13345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47924e+04 -1.53851e+04 -1.26163e+05 3.13114e+04 -9.48514e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 -8.09801e+01 1.90528e-04 DD step 34250499 load imb.: force 18.5% Step Time Lambda 34250500 685010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23102e+03 1.20053e+04 2.88029e+01 6.73068e+01 -9.14584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46320e+04 -1.51830e+04 -1.25941e+05 3.10123e+04 -9.49286e+04 Temperature Pressure (bar) Constr. rmsd 2.96648e+02 -3.41664e+01 1.83286e-04 DD step 34250999 load imb.: force 17.8% Step Time Lambda 34251000 685020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21423e+03 1.22059e+04 3.24675e+01 5.69559e+01 -9.05343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49555e+04 -1.52615e+04 -1.25242e+05 3.11096e+04 -9.41322e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 1.97482e+01 1.90709e-04 DD step 34251499 load imb.: force 20.2% Step Time Lambda 34251500 685030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96544e+03 1.24708e+04 4.22031e+01 7.02392e+01 -9.14854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48522e+04 -1.51082e+04 -1.25897e+05 3.12092e+04 -9.46879e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 5.64710e+01 1.98544e-04 DD step 34251999 load imb.: force 18.9% Step Time Lambda 34252000 685040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99580e+03 1.22131e+04 3.02290e+01 8.10840e+01 -9.12154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44580e+04 -1.51981e+04 -1.25551e+05 3.10953e+04 -9.44560e+04 Temperature Pressure (bar) Constr. rmsd 2.97442e+02 -6.10098e+01 2.00367e-04 DD step 34252499 load imb.: force 23.1% Step Time Lambda 34252500 685050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11082e+03 1.24223e+04 1.94496e+01 5.20136e+01 -9.10392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59705e+04 -1.54310e+04 -1.26836e+05 3.12992e+04 -9.55368e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 7.08735e+01 2.05338e-04 DD step 34252999 load imb.: force 19.0% Step Time Lambda 34253000 685060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97746e+03 1.21835e+04 3.98703e+01 7.88795e+01 -9.07908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46359e+04 -1.50416e+04 -1.25189e+05 3.13695e+04 -9.38190e+04 Temperature Pressure (bar) Constr. rmsd 3.00065e+02 1.96524e+01 1.85073e-04 DD step 34253499 load imb.: force 19.0% Step Time Lambda 34253500 685070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92415e+03 1.22714e+04 2.20140e+01 7.27444e+01 -9.07974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46899e+04 -1.53148e+04 -1.25512e+05 3.11523e+04 -9.43595e+04 Temperature Pressure (bar) Constr. rmsd 2.97987e+02 -6.10978e+01 1.94898e-04 DD step 34253999 load imb.: force 18.6% Step Time Lambda 34254000 685080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93357e+03 1.21122e+04 2.72524e+01 7.22806e+01 -9.11581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44705e+04 -1.50733e+04 -1.25557e+05 3.11657e+04 -9.43908e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 -1.64928e+00 2.02018e-04 DD step 34254499 load imb.: force 18.9% Step Time Lambda 34254500 685090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08045e+03 1.24124e+04 4.50327e+01 7.03704e+01 -9.09362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51898e+04 -1.52644e+04 -1.25782e+05 3.10824e+04 -9.46996e+04 Temperature Pressure (bar) Constr. rmsd 2.97318e+02 -8.03316e+01 1.85202e-04 DD step 34254999 load imb.: force 19.5% Step Time Lambda 34255000 685100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01555e+03 1.22267e+04 2.49475e+01 6.68250e+01 -9.12067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49113e+04 -1.52736e+04 -1.26058e+05 3.15874e+04 -9.44701e+04 Temperature Pressure (bar) Constr. rmsd 3.02149e+02 1.16158e+02 1.89292e-04 DD step 34255499 load imb.: force 19.6% Step Time Lambda 34255500 685110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96907e+03 1.20678e+04 3.34693e+01 5.93872e+01 -9.11406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48704e+04 -1.52059e+04 -1.26087e+05 3.15375e+04 -9.45496e+04 Temperature Pressure (bar) Constr. rmsd 3.01672e+02 6.39462e+01 1.90881e-04 DD step 34255999 load imb.: force 21.5% Step Time Lambda 34256000 685120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93826e+03 1.22095e+04 3.17303e+01 8.65295e+01 -9.13323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48476e+04 -1.51966e+04 -1.26111e+05 3.12430e+04 -9.48675e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 -4.69323e+01 1.94640e-04 DD step 34256499 load imb.: force 18.2% Step Time Lambda 34256500 685130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00892e+03 1.22048e+04 3.46805e+01 6.15189e+01 -9.11650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47584e+04 -1.52130e+04 -1.25827e+05 3.13803e+04 -9.44463e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 -1.24908e+01 1.89049e-04 DD step 34256999 load imb.: force 17.1% Step Time Lambda 34257000 685140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16996e+03 1.23390e+04 2.83668e+01 6.91074e+01 -9.11274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47792e+04 -1.52974e+04 -1.25598e+05 3.12519e+04 -9.43456e+04 Temperature Pressure (bar) Constr. rmsd 2.98940e+02 3.35905e+01 1.99590e-04 DD step 34257499 load imb.: force 18.0% Step Time Lambda 34257500 685150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85194e+03 1.24703e+04 2.19557e+01 6.18771e+01 -9.10458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48859e+04 -1.53809e+04 -1.25906e+05 3.08520e+04 -9.50545e+04 Temperature Pressure (bar) Constr. rmsd 2.95114e+02 -8.88253e+01 2.00072e-04 DD step 34257999 load imb.: force 18.5% Step Time Lambda 34258000 685160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00311e+03 1.21297e+04 3.09877e+01 5.59832e+01 -9.11652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42435e+04 -1.50760e+04 -1.25265e+05 3.13764e+04 -9.38886e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 -8.53246e+00 2.05593e-04 DD step 34258499 load imb.: force 23.3% Step Time Lambda 34258500 685170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04979e+03 1.22769e+04 3.68438e+01 4.99105e+01 -9.15855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51662e+04 -1.52736e+04 -1.26612e+05 3.16498e+04 -9.49620e+04 Temperature Pressure (bar) Constr. rmsd 3.02746e+02 -8.30747e+01 2.01437e-04 DD step 34258999 load imb.: force 20.6% Step Time Lambda 34259000 685180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03146e+03 1.23878e+04 3.24875e+01 8.09606e+01 -9.09201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50750e+04 -1.52113e+04 -1.25674e+05 3.18733e+04 -9.38004e+04 Temperature Pressure (bar) Constr. rmsd 3.04884e+02 5.14793e+01 2.03236e-04 DD step 34259499 load imb.: force 18.2% Step Time Lambda 34259500 685190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01121e+03 1.24584e+04 4.64354e+01 8.93866e+01 -9.08294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51771e+04 -1.54868e+04 -1.25888e+05 3.18782e+04 -9.40097e+04 Temperature Pressure (bar) Constr. rmsd 3.04931e+02 -5.10981e+01 2.05196e-04 DD step 34259999 load imb.: force 17.5% Step Time Lambda 34260000 685200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01588e+03 1.22392e+04 2.56826e+01 4.57377e+01 -9.10590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48680e+04 -1.52454e+04 -1.25846e+05 3.13683e+04 -9.44776e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 -1.00395e+02 1.93155e-04 DD step 34260499 load imb.: force 20.1% Step Time Lambda 34260500 685210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08816e+03 1.21397e+04 4.17477e+01 6.89102e+01 -9.01716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47980e+04 -1.52644e+04 -1.24895e+05 3.14079e+04 -9.34876e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 -2.90811e+01 2.00316e-04 DD step 34260999 load imb.: force 20.4% Step Time Lambda 34261000 685220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84259e+03 1.23579e+04 3.99545e+01 5.74493e+01 -9.12578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46545e+04 -1.52206e+04 -1.25835e+05 3.06006e+04 -9.52344e+04 Temperature Pressure (bar) Constr. rmsd 2.92710e+02 4.80796e+01 1.85930e-04 DD step 34261499 load imb.: force 18.1% Step Time Lambda 34261500 685230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10130e+03 1.22154e+04 4.09180e+01 5.86992e+01 -9.12582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52122e+04 -1.53411e+04 -1.26395e+05 3.14746e+04 -9.49206e+04 Temperature Pressure (bar) Constr. rmsd 3.01070e+02 8.00669e+01 2.13977e-04 DD step 34261999 load imb.: force 20.4% Step Time Lambda 34262000 685240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26796e+03 1.23084e+04 3.60314e+01 8.24128e+01 -9.13922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48502e+04 -1.53640e+04 -1.25912e+05 3.14766e+04 -9.44350e+04 Temperature Pressure (bar) Constr. rmsd 3.01089e+02 -6.14524e+01 1.95611e-04 DD step 34262499 load imb.: force 21.2% Step Time Lambda 34262500 685250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76281e+03 1.22683e+04 3.36532e+01 5.77495e+01 -9.11251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49130e+04 -1.51440e+04 -1.26060e+05 3.14166e+04 -9.46430e+04 Temperature Pressure (bar) Constr. rmsd 3.00515e+02 5.78769e+01 1.89831e-04 DD step 34262999 load imb.: force 22.5% Step Time Lambda 34263000 685260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07404e+03 1.21344e+04 3.08781e+01 5.50099e+01 -9.10249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42289e+04 -1.51728e+04 -1.25132e+05 3.17043e+04 -9.34280e+04 Temperature Pressure (bar) Constr. rmsd 3.03267e+02 3.30896e+00 1.99787e-04 DD step 34263499 load imb.: force 19.6% Step Time Lambda 34263500 685270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89379e+03 1.22639e+04 3.41922e+01 5.54678e+01 -9.14545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45874e+04 -1.51835e+04 -1.25978e+05 3.09633e+04 -9.50147e+04 Temperature Pressure (bar) Constr. rmsd 2.96179e+02 4.53666e+01 1.96909e-04 DD step 34263999 load imb.: force 18.9% Step Time Lambda 34264000 685280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99230e+03 1.24863e+04 1.98592e+01 7.36594e+01 -9.08391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48379e+04 -1.51988e+04 -1.25304e+05 3.15441e+04 -9.37596e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 1.10437e+02 1.93391e-04 DD step 34264499 load imb.: force 17.1% Step Time Lambda 34264500 685290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08129e+03 1.24036e+04 2.61982e+01 8.17245e+01 -9.16098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48040e+04 -1.52612e+04 -1.26082e+05 3.11093e+04 -9.49729e+04 Temperature Pressure (bar) Constr. rmsd 2.97575e+02 -7.07827e+01 2.02630e-04 DD step 34264999 load imb.: force 19.1% Step Time Lambda 34265000 685300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98263e+03 1.19899e+04 3.50570e+01 8.02531e+01 -9.10695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48278e+04 -1.51444e+04 -1.25954e+05 3.11070e+04 -9.48470e+04 Temperature Pressure (bar) Constr. rmsd 2.97553e+02 -3.64141e+01 1.93894e-04 DD step 34265499 load imb.: force 26.4% Step Time Lambda 34265500 685310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93517e+03 1.24180e+04 2.95746e+01 7.14265e+01 -9.05800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50584e+04 -1.54261e+04 -1.25610e+05 3.15302e+04 -9.40802e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 -1.06114e+02 1.82903e-04 DD step 34265999 load imb.: force 21.6% Step Time Lambda 34266000 685320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02720e+03 1.20798e+04 2.73744e+01 7.91709e+01 -9.08651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46953e+04 -1.52071e+04 -1.25554e+05 3.10357e+04 -9.45183e+04 Temperature Pressure (bar) Constr. rmsd 2.96871e+02 -1.79228e+01 1.89212e-04 DD step 34266499 load imb.: force 22.2% Step Time Lambda 34266500 685330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99208e+03 1.20567e+04 2.54943e+01 6.34242e+01 -9.06827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44384e+04 -1.51497e+04 -1.25133e+05 3.14563e+04 -9.36769e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 -8.00484e+01 2.06544e-04 DD step 34266999 load imb.: force 19.8% Step Time Lambda 34267000 685340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09180e+03 1.23086e+04 2.80323e+01 6.61949e+01 -9.06161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55424e+04 -1.54374e+04 -1.26101e+05 3.16498e+04 -9.44513e+04 Temperature Pressure (bar) Constr. rmsd 3.02746e+02 -1.04450e+01 2.03827e-04 DD step 34267499 load imb.: force 21.3% Step Time Lambda 34267500 685350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11742e+03 1.24141e+04 3.45697e+01 7.31560e+01 -9.12396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51502e+04 -1.53928e+04 -1.26143e+05 3.10897e+04 -9.50537e+04 Temperature Pressure (bar) Constr. rmsd 2.97388e+02 -2.73254e+01 1.91024e-04 DD step 34267999 load imb.: force 19.3% Step Time Lambda 34268000 685360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08317e+03 1.20550e+04 3.25690e+01 5.71952e+01 -9.15349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44552e+04 -1.50935e+04 -1.25856e+05 3.13088e+04 -9.45469e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 -2.56985e+00 1.84390e-04 DD step 34268499 load imb.: force 19.7% Step Time Lambda 34268500 685370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08343e+03 1.21779e+04 2.41151e+01 4.86130e+01 -9.11918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50573e+04 -1.52386e+04 -1.26154e+05 3.10143e+04 -9.51393e+04 Temperature Pressure (bar) Constr. rmsd 2.96667e+02 -7.29467e+01 1.96459e-04 DD step 34268999 load imb.: force 20.5% Step Time Lambda 34269000 685380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99744e+03 1.21835e+04 2.96189e+01 6.55196e+01 -9.11348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46679e+04 -1.52482e+04 -1.25775e+05 3.11664e+04 -9.46084e+04 Temperature Pressure (bar) Constr. rmsd 2.98122e+02 3.51331e+01 1.96333e-04 DD step 34269499 load imb.: force 20.7% Step Time Lambda 34269500 685390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26083e+03 1.21309e+04 2.71802e+01 6.50535e+01 -9.07211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48948e+04 -1.51786e+04 -1.25311e+05 3.13508e+04 -9.39598e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 5.40127e+00 2.02485e-04 DD step 34269999 load imb.: force 19.3% Step Time Lambda 34270000 685400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05119e+03 1.21924e+04 3.18816e+01 5.40139e+01 -9.10929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46749e+04 -1.52860e+04 -1.25724e+05 3.14190e+04 -9.43053e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 -2.02848e+01 2.10353e-04 DD step 34270499 load imb.: force 18.7% Step Time Lambda 34270500 685410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00133e+03 1.21103e+04 2.38434e+01 6.39760e+01 -9.09778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49584e+04 -1.52455e+04 -1.25982e+05 3.15389e+04 -9.44434e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 -1.69235e+00 1.98681e-04 DD step 34270999 load imb.: force 16.6% Step Time Lambda 34271000 685420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14317e+03 1.24095e+04 1.45028e+01 7.23382e+01 -9.10859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50195e+04 -1.53460e+04 -1.25812e+05 3.15406e+04 -9.42713e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 5.28421e+01 1.96030e-04 DD step 34271499 load imb.: force 19.4% Step Time Lambda 34271500 685430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04157e+03 1.22700e+04 2.46288e+01 6.53340e+01 -9.15249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47679e+04 -1.51641e+04 -1.26055e+05 3.15869e+04 -9.44684e+04 Temperature Pressure (bar) Constr. rmsd 3.02144e+02 3.33304e+01 1.94135e-04 Writing checkpoint, step 34271725 at Fri Nov 28 10:32:35 2014 DD step 34271999 load imb.: force 17.1% Step Time Lambda 34272000 685440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06820e+03 1.22514e+04 3.06321e+01 3.90535e+01 -9.06588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46438e+04 -1.52245e+04 -1.25138e+05 3.08585e+04 -9.42793e+04 Temperature Pressure (bar) Constr. rmsd 2.95177e+02 3.17960e-01 1.98890e-04 DD step 34272499 load imb.: force 20.8% Step Time Lambda 34272500 685450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04909e+03 1.24117e+04 2.11356e+01 5.83267e+01 -9.07059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50684e+04 -1.53733e+04 -1.25607e+05 3.15859e+04 -9.40215e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 -1.03999e+01 1.91884e-04 DD step 34272999 load imb.: force 17.6% Step Time Lambda 34273000 685460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20560e+03 1.22872e+04 2.67285e+01 8.20676e+01 -9.11221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50475e+04 -1.53062e+04 -1.25874e+05 3.10302e+04 -9.48441e+04 Temperature Pressure (bar) Constr. rmsd 2.96819e+02 -2.36387e+01 1.93443e-04 DD step 34273499 load imb.: force 19.7% Step Time Lambda 34273500 685470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08961e+03 1.23934e+04 1.81922e+01 5.67542e+01 -9.12403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48725e+04 -1.52787e+04 -1.25834e+05 3.16969e+04 -9.41366e+04 Temperature Pressure (bar) Constr. rmsd 3.03196e+02 -4.93827e+01 2.02417e-04 DD step 34273999 load imb.: force 20.5% Step Time Lambda 34274000 685480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11254e+03 1.21553e+04 2.69493e+01 4.62363e+01 -9.10832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48368e+04 -1.52320e+04 -1.25811e+05 3.14086e+04 -9.44023e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 6.73470e+01 2.06217e-04 DD step 34274499 load imb.: force 18.3% Step Time Lambda 34274500 685490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09241e+03 1.24456e+04 1.33465e+01 4.11495e+01 -9.16076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51440e+04 -1.54100e+04 -1.26569e+05 3.16001e+04 -9.49690e+04 Temperature Pressure (bar) Constr. rmsd 3.02271e+02 -1.15824e+01 2.00287e-04 DD step 34274999 load imb.: force 18.1% Step Time Lambda 34275000 685500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14562e+03 1.21407e+04 2.85113e+01 6.08014e+01 -9.11235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47507e+04 -1.51595e+04 -1.25658e+05 3.10075e+04 -9.46506e+04 Temperature Pressure (bar) Constr. rmsd 2.96601e+02 5.96460e+01 1.89882e-04 DD step 34275499 load imb.: force 20.1% Step Time Lambda 34275500 685510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01324e+03 1.21920e+04 5.94754e+01 4.52807e+01 -9.13454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46802e+04 -1.52438e+04 -1.25959e+05 3.12995e+04 -9.46598e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 2.44054e+01 1.84595e-04 DD step 34275999 load imb.: force 20.5% Step Time Lambda 34276000 685520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04263e+03 1.22561e+04 2.33293e+01 7.17738e+01 -9.06178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52036e+04 -1.53489e+04 -1.25776e+05 3.16951e+04 -9.40813e+04 Temperature Pressure (bar) Constr. rmsd 3.03179e+02 9.92198e+01 1.99168e-04 DD step 34276499 load imb.: force 20.5% Step Time Lambda 34276500 685530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14979e+03 1.23906e+04 1.70059e+01 6.04856e+01 -9.16124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42869e+04 -1.52923e+04 -1.25574e+05 3.16716e+04 -9.39021e+04 Temperature Pressure (bar) Constr. rmsd 3.02954e+02 3.43545e+00 2.09424e-04 DD step 34276999 load imb.: force 20.9% Step Time Lambda 34277000 685540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18869e+03 1.22115e+04 1.96439e+01 6.27493e+01 -9.12088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46837e+04 -1.53110e+04 -1.25721e+05 3.15143e+04 -9.42066e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 -3.54320e+01 1.93248e-04 DD step 34277499 load imb.: force 19.5% Step Time Lambda 34277500 685550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07414e+03 1.24518e+04 2.68275e+01 8.60220e+01 -9.09226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49542e+04 -1.54430e+04 -1.25681e+05 3.17585e+04 -9.39225e+04 Temperature Pressure (bar) Constr. rmsd 3.03786e+02 5.19802e+01 2.07800e-04 DD step 34277999 load imb.: force 18.5% Step Time Lambda 34278000 685560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28497e+03 1.23407e+04 3.41430e+01 5.95676e+01 -9.09176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50041e+04 -1.54667e+04 -1.25669e+05 3.16881e+04 -9.39809e+04 Temperature Pressure (bar) Constr. rmsd 3.03112e+02 -2.53733e+01 1.95586e-04 DD step 34278499 load imb.: force 20.9% Step Time Lambda 34278500 685570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11166e+03 1.21563e+04 2.45043e+01 5.67600e+01 -9.11135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48384e+04 -1.53247e+04 -1.25927e+05 3.16032e+04 -9.43242e+04 Temperature Pressure (bar) Constr. rmsd 3.02300e+02 1.43972e+01 1.93945e-04 DD step 34278999 load imb.: force 20.8% Step Time Lambda 34279000 685580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15615e+03 1.22242e+04 1.95466e+01 7.21320e+01 -9.10661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49299e+04 -1.52601e+04 -1.25784e+05 3.11683e+04 -9.46159e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 -4.95328e+00 2.03682e-04 DD step 34279499 load imb.: force 18.3% Step Time Lambda 34279500 685590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93012e+03 1.21748e+04 3.02269e+01 7.03138e+01 -9.11338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51576e+04 -1.53307e+04 -1.26417e+05 3.14250e+04 -9.49917e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 8.18515e+01 1.84561e-04 DD step 34279999 load imb.: force 19.1% Step Time Lambda 34280000 685600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15330e+03 1.23359e+04 2.18560e+01 7.77877e+01 -9.11558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48286e+04 -1.52332e+04 -1.25629e+05 3.10810e+04 -9.45478e+04 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 1.01585e+02 1.99185e-04 DD step 34280499 load imb.: force 20.9% Step Time Lambda 34280500 685610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25615e+03 1.23852e+04 2.68819e+01 5.14470e+01 -9.11811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51000e+04 -1.53389e+04 -1.25900e+05 3.09370e+04 -9.49633e+04 Temperature Pressure (bar) Constr. rmsd 2.95927e+02 -6.70651e+01 1.95477e-04 DD step 34280999 load imb.: force 19.3% Step Time Lambda 34281000 685620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23180e+03 1.22978e+04 2.26086e+01 6.50265e+01 -9.12134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46512e+04 -1.52895e+04 -1.25537e+05 3.11883e+04 -9.43486e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 2.08532e+01 1.85624e-04 DD step 34281499 load imb.: force 19.8% Step Time Lambda 34281500 685630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34734e+03 1.23539e+04 2.58301e+01 6.48475e+01 -9.13400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48241e+04 -1.54808e+04 -1.25853e+05 3.10906e+04 -9.47624e+04 Temperature Pressure (bar) Constr. rmsd 2.97397e+02 -9.29981e+01 1.94974e-04 DD step 34281999 load imb.: force 17.5% Step Time Lambda 34282000 685640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30134e+03 1.23897e+04 3.74586e+01 6.39686e+01 -9.10736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48247e+04 -1.53774e+04 -1.25483e+05 3.14260e+04 -9.40572e+04 Temperature Pressure (bar) Constr. rmsd 3.00605e+02 -6.47547e+01 2.00627e-04 DD step 34282499 load imb.: force 22.1% Step Time Lambda 34282500 685650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10784e+03 1.26331e+04 3.68152e+01 6.60396e+01 -9.06681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58029e+04 -1.55937e+04 -1.26221e+05 3.14944e+04 -9.47265e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 1.61953e+02 1.98327e-04 DD step 34282999 load imb.: force 22.3% Step Time Lambda 34283000 685660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23207e+03 1.25232e+04 2.24000e+01 7.64542e+01 -9.09102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56615e+04 -1.54414e+04 -1.26159e+05 3.11651e+04 -9.49938e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 2.56077e+01 1.97728e-04 DD step 34283499 load imb.: force 22.0% Step Time Lambda 34283500 685670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04518e+03 1.21485e+04 2.38529e+01 4.67193e+01 -9.03605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46985e+04 -1.52445e+04 -1.25039e+05 3.14160e+04 -9.36232e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 6.60660e+01 1.90348e-04 DD step 34283999 load imb.: force 21.2% Step Time Lambda 34284000 685680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04188e+03 1.21130e+04 3.02855e+01 8.88030e+01 -9.11539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46791e+04 -1.52184e+04 -1.25777e+05 3.15377e+04 -9.42397e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 9.52642e+00 1.97007e-04 DD step 34284499 load imb.: force 19.4% Step Time Lambda 34284500 685690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19391e+03 1.21918e+04 4.88360e+01 5.81261e+01 -9.10122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48446e+04 -1.53165e+04 -1.25681e+05 3.14991e+04 -9.41816e+04 Temperature Pressure (bar) Constr. rmsd 3.01304e+02 -1.13201e+01 1.92170e-04 DD step 34284999 load imb.: force 19.3% Step Time Lambda 34285000 685700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90554e+03 1.21490e+04 4.69476e+01 3.99836e+01 -9.06485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51851e+04 -1.52020e+04 -1.25894e+05 3.07759e+04 -9.51183e+04 Temperature Pressure (bar) Constr. rmsd 2.94387e+02 1.25961e+01 2.02439e-04 DD step 34285499 load imb.: force 21.5% Step Time Lambda 34285500 685710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21288e+03 1.22955e+04 5.65273e+01 6.11031e+01 -9.07618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48715e+04 -1.54475e+04 -1.25455e+05 3.17050e+04 -9.37499e+04 Temperature Pressure (bar) Constr. rmsd 3.03273e+02 3.01197e+01 2.01380e-04 DD step 34285999 load imb.: force 17.7% Step Time Lambda 34286000 685720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84488e+03 1.21279e+04 4.60635e+01 6.78868e+01 -9.09728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49204e+04 -1.51816e+04 -1.25988e+05 3.11326e+04 -9.48554e+04 Temperature Pressure (bar) Constr. rmsd 2.97798e+02 -6.02322e+01 1.87314e-04 DD step 34286499 load imb.: force 20.6% Step Time Lambda 34286500 685730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84009e+03 1.22581e+04 3.97249e+01 3.64148e+01 -9.02767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55474e+04 -1.53281e+04 -1.25978e+05 3.16455e+04 -9.43323e+04 Temperature Pressure (bar) Constr. rmsd 3.02705e+02 -7.85125e+00 2.04664e-04 DD step 34286999 load imb.: force 23.1% Step Time Lambda 34287000 685740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16404e+03 1.24929e+04 3.95116e+01 5.23712e+01 -9.13108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48518e+04 -1.54004e+04 -1.25814e+05 3.11024e+04 -9.47118e+04 Temperature Pressure (bar) Constr. rmsd 2.97510e+02 -7.00835e+01 1.95755e-04 DD step 34287499 load imb.: force 19.3% Step Time Lambda 34287500 685750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03162e+03 1.21929e+04 3.95293e+01 6.66268e+01 -9.11805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45191e+04 -1.52655e+04 -1.25634e+05 3.18973e+04 -9.37372e+04 Temperature Pressure (bar) Constr. rmsd 3.05113e+02 -3.37626e+01 2.01637e-04 DD step 34287999 load imb.: force 17.3% Step Time Lambda 34288000 685760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99263e+03 1.20985e+04 2.86003e+01 7.81468e+01 -9.05180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45355e+04 -1.51818e+04 -1.25037e+05 3.16545e+04 -9.33828e+04 Temperature Pressure (bar) Constr. rmsd 3.02791e+02 -2.10389e+01 2.02948e-04 DD step 34288499 load imb.: force 18.9% Step Time Lambda 34288500 685770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17521e+03 1.22008e+04 2.30247e+01 5.99486e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48673e+04 -1.54651e+04 -1.25960e+05 3.14555e+04 -9.45042e+04 Temperature Pressure (bar) Constr. rmsd 3.00887e+02 -7.72758e+00 1.94226e-04 DD step 34288999 load imb.: force 19.5% Step Time Lambda 34289000 685780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96545e+03 1.21669e+04 1.74585e+01 9.92478e+01 -9.12428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41933e+04 -1.51828e+04 -1.25370e+05 3.13665e+04 -9.40033e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 -1.40425e+02 1.95899e-04 DD step 34289499 load imb.: force 19.5% Step Time Lambda 34289500 685790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08819e+03 1.23637e+04 2.01863e+01 5.69155e+01 -9.11616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45369e+04 -1.52600e+04 -1.25430e+05 3.16230e+04 -9.38066e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 -1.88510e+01 1.99189e-04 DD step 34289999 load imb.: force 18.8% Step Time Lambda 34290000 685800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85166e+03 1.22503e+04 3.12918e+01 7.77065e+01 -9.11102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45811e+04 -1.50649e+04 -1.25545e+05 3.15057e+04 -9.40396e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 -1.02924e+02 1.91427e-04 DD step 34290499 load imb.: force 17.6% Step Time Lambda 34290500 685810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10528e+03 1.21377e+04 2.27266e+01 8.52982e+01 -9.10774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50154e+04 -1.53364e+04 -1.26078e+05 3.16939e+04 -9.43844e+04 Temperature Pressure (bar) Constr. rmsd 3.03167e+02 7.15987e+01 1.95173e-04 DD step 34290999 load imb.: force 18.2% Step Time Lambda 34291000 685820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18540e+03 1.21573e+04 3.02907e+01 6.09761e+01 -9.07200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47712e+04 -1.52028e+04 -1.25260e+05 3.14426e+04 -9.38175e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 4.69019e+01 1.97646e-04 DD step 34291499 load imb.: force 21.0% Step Time Lambda 34291500 685830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86730e+03 1.21936e+04 2.95151e+01 7.08918e+01 -9.08753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45924e+04 -1.51646e+04 -1.25471e+05 3.12577e+04 -9.42133e+04 Temperature Pressure (bar) Constr. rmsd 2.98995e+02 2.38281e+01 1.91110e-04 DD step 34291999 load imb.: force 18.0% Step Time Lambda 34292000 685840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09582e+03 1.23514e+04 3.70937e+01 4.51227e+01 -9.16900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50716e+04 -1.51551e+04 -1.26387e+05 3.17477e+04 -9.46395e+04 Temperature Pressure (bar) Constr. rmsd 3.03683e+02 2.69577e+01 1.92439e-04 DD step 34292499 load imb.: force 19.3% Step Time Lambda 34292500 685850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04229e+03 1.21973e+04 2.31444e+01 7.60102e+01 -9.13520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50108e+04 -1.50808e+04 -1.26105e+05 3.18345e+04 -9.42704e+04 Temperature Pressure (bar) Constr. rmsd 3.04513e+02 -7.04205e+01 1.99911e-04 DD step 34292999 load imb.: force 17.6% Step Time Lambda 34293000 685860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96225e+03 1.21979e+04 4.16104e+01 4.70539e+01 -9.11609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45804e+04 -1.51759e+04 -1.25668e+05 3.07548e+04 -9.49135e+04 Temperature Pressure (bar) Constr. rmsd 2.94185e+02 -3.28845e+01 1.91486e-04 DD step 34293499 load imb.: force 17.0% Step Time Lambda 34293500 685870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19873e+03 1.22881e+04 4.13750e+01 9.67607e+01 -9.12192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51138e+04 -1.53709e+04 -1.26079e+05 3.15664e+04 -9.45125e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 3.20348e+00 1.99597e-04 DD step 34293999 load imb.: force 18.6% Step Time Lambda 34294000 685880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10633e+03 1.20355e+04 2.49325e+01 5.98779e+01 -9.08510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43993e+04 -1.50641e+04 -1.25088e+05 3.16820e+04 -9.34059e+04 Temperature Pressure (bar) Constr. rmsd 3.03053e+02 1.71869e+00 1.90099e-04 DD step 34294499 load imb.: force 19.0% Step Time Lambda 34294500 685890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04310e+03 1.20601e+04 3.55070e+01 6.58526e+01 -9.12655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43970e+04 -1.51303e+04 -1.25588e+05 3.13653e+04 -9.42230e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 -1.19456e+01 2.02089e-04 DD step 34294999 load imb.: force 18.1% Step Time Lambda 34295000 685900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15555e+03 1.21188e+04 3.16558e+01 5.76165e+01 -9.13277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48338e+04 -1.51630e+04 -1.25961e+05 3.14652e+04 -9.44956e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 4.27658e+01 1.99004e-04 DD step 34295499 load imb.: force 19.6% Step Time Lambda 34295500 685910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23348e+03 1.23606e+04 4.59723e+01 5.52323e+01 -9.10092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53742e+04 -1.52986e+04 -1.25987e+05 3.16617e+04 -9.43250e+04 Temperature Pressure (bar) Constr. rmsd 3.02860e+02 1.50086e+01 2.06572e-04 DD step 34295999 load imb.: force 18.4% Step Time Lambda 34296000 685920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01201e+03 1.23183e+04 3.42982e+01 6.46801e+01 -9.12648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50387e+04 -1.53037e+04 -1.26178e+05 3.10817e+04 -9.50962e+04 Temperature Pressure (bar) Constr. rmsd 2.97311e+02 -5.81849e+01 1.99644e-04 DD step 34296499 load imb.: force 23.3% Step Time Lambda 34296500 685930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19526e+03 1.23304e+04 4.35058e+01 5.89924e+01 -9.15949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47674e+04 -1.52996e+04 -1.26034e+05 3.14494e+04 -9.45843e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 -3.33179e+01 1.87088e-04 DD step 34296999 load imb.: force 17.6% Step Time Lambda 34297000 685940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20363e+03 1.21749e+04 4.79453e+01 8.20426e+01 -9.09374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46381e+04 -1.52311e+04 -1.25298e+05 3.10523e+04 -9.42458e+04 Temperature Pressure (bar) Constr. rmsd 2.97030e+02 -7.33834e+01 1.91481e-04 DD step 34297499 load imb.: force 22.0% Step Time Lambda 34297500 685950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21255e+03 1.24286e+04 4.43511e+01 4.87099e+01 -9.18913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52491e+04 -1.52686e+04 -1.26675e+05 3.17757e+04 -9.48991e+04 Temperature Pressure (bar) Constr. rmsd 3.03950e+02 -1.48533e+02 1.91045e-04 DD step 34297999 load imb.: force 27.5% Step Time Lambda 34298000 685960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91744e+03 1.21603e+04 3.49425e+01 4.78694e+01 -9.10608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46978e+04 -1.50331e+04 -1.25631e+05 3.13012e+04 -9.43300e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 -5.14746e+00 1.99084e-04 DD step 34298499 load imb.: force 17.6% Step Time Lambda 34298500 685970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98920e+03 1.23388e+04 2.70467e+01 7.50512e+01 -9.14152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49267e+04 -1.52341e+04 -1.26146e+05 3.15443e+04 -9.46016e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 -2.52459e+01 2.00690e-04 DD step 34298999 load imb.: force 19.4% Step Time Lambda 34299000 685980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02754e+03 1.22735e+04 2.50812e+01 6.00638e+01 -9.11065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46238e+04 -1.52726e+04 -1.25617e+05 3.12252e+04 -9.43915e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 5.09533e+01 1.98958e-04 DD step 34299499 load imb.: force 21.7% Step Time Lambda 34299500 685990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05343e+03 1.22664e+04 3.43429e+01 8.21643e+01 -9.12208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49592e+04 -1.53312e+04 -1.26075e+05 3.13551e+04 -9.47197e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 3.11705e+01 1.95194e-04 DD step 34299999 load imb.: force 23.9% Step Time Lambda 34300000 686000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19189e+03 1.24523e+04 2.38329e+01 5.47948e+01 -9.09078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49583e+04 -1.54081e+04 -1.25551e+05 3.12843e+04 -9.42672e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 2.89247e+01 2.02308e-04 DD step 34300499 load imb.: force 19.6% Step Time Lambda 34300500 686010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16831e+03 1.22438e+04 1.95466e+01 7.96314e+01 -9.16455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45542e+04 -1.53373e+04 -1.26026e+05 3.14433e+04 -9.45824e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 4.73252e+01 1.96742e-04 DD step 34300999 load imb.: force 22.9% Step Time Lambda 34301000 686020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93988e+03 1.23849e+04 5.35417e+01 6.44937e+01 -9.09362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52304e+04 -1.53210e+04 -1.26045e+05 3.13593e+04 -9.46855e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 -6.00448e+01 1.90891e-04 DD step 34301499 load imb.: force 20.0% Step Time Lambda 34301500 686030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23936e+03 1.22361e+04 3.65735e+01 2.79245e+01 -9.05261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54498e+04 -1.52959e+04 -1.25732e+05 3.15221e+04 -9.42098e+04 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 8.31734e+01 2.03673e-04 DD step 34301999 load imb.: force 19.4% Step Time Lambda 34302000 686040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99280e+03 1.24822e+04 2.10190e+01 4.43361e+01 -9.06245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54431e+04 -1.54357e+04 -1.25963e+05 3.14531e+04 -9.45098e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 -5.26794e+01 2.04113e-04 DD step 34302499 load imb.: force 20.0% Step Time Lambda 34302500 686050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93284e+03 1.20906e+04 4.22983e+01 5.73859e+01 -9.15829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47183e+04 -1.51930e+04 -1.26371e+05 3.19663e+04 -9.44048e+04 Temperature Pressure (bar) Constr. rmsd 3.05773e+02 4.40105e+01 1.97352e-04 DD step 34302999 load imb.: force 18.3% Step Time Lambda 34303000 686060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06797e+03 1.23927e+04 2.54257e+01 5.80849e+01 -9.09767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48894e+04 -1.53815e+04 -1.25703e+05 3.12115e+04 -9.44920e+04 Temperature Pressure (bar) Constr. rmsd 2.98553e+02 -2.69192e+01 2.05816e-04 DD step 34303499 load imb.: force 17.2% Step Time Lambda 34303500 686070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02760e+03 1.22336e+04 3.54343e+01 7.56337e+01 -9.11693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46107e+04 -1.52661e+04 -1.25674e+05 3.11943e+04 -9.44796e+04 Temperature Pressure (bar) Constr. rmsd 2.98388e+02 -3.46515e+01 1.97319e-04 DD step 34303999 load imb.: force 21.4% Step Time Lambda 34304000 686080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10630e+03 1.21895e+04 3.65009e+01 7.56184e+01 -9.11367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44304e+04 -1.52307e+04 -1.25390e+05 3.10500e+04 -9.43400e+04 Temperature Pressure (bar) Constr. rmsd 2.97009e+02 -3.90731e+00 1.89857e-04 DD step 34304499 load imb.: force 19.8% Step Time Lambda 34304500 686090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14264e+03 1.22853e+04 2.14450e+01 6.06575e+01 -9.18121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49420e+04 -1.52228e+04 -1.26467e+05 3.12187e+04 -9.52481e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 6.08627e+01 1.95453e-04 DD step 34304999 load imb.: force 21.3% Step Time Lambda 34305000 686100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18464e+03 1.23576e+04 3.81837e+01 6.26690e+01 -9.15108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50537e+04 -1.53408e+04 -1.26262e+05 3.14922e+04 -9.47700e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 -4.72772e+01 1.87734e-04 DD step 34305499 load imb.: force 23.0% Step Time Lambda 34305500 686110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16025e+03 1.22158e+04 4.44384e+01 4.85598e+01 -9.11304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48924e+04 -1.52095e+04 -1.25763e+05 3.18373e+04 -9.39259e+04 Temperature Pressure (bar) Constr. rmsd 3.04539e+02 -9.28362e+00 1.99391e-04 DD step 34305999 load imb.: force 26.6% Step Time Lambda 34306000 686120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08205e+03 1.22712e+04 2.42013e+01 5.18659e+01 -9.12459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42960e+04 -1.51405e+04 -1.25253e+05 3.17040e+04 -9.35490e+04 Temperature Pressure (bar) Constr. rmsd 3.03264e+02 7.11960e+01 1.92586e-04 DD step 34306499 load imb.: force 21.5% Step Time Lambda 34306500 686130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03156e+03 1.21684e+04 2.61963e+01 6.27806e+01 -9.12663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47504e+04 -1.52159e+04 -1.25944e+05 3.17251e+04 -9.42186e+04 Temperature Pressure (bar) Constr. rmsd 3.03466e+02 8.24275e+00 1.97056e-04 DD step 34306999 load imb.: force 20.9% Step Time Lambda 34307000 686140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06167e+03 1.23825e+04 3.34573e+01 5.64129e+01 -9.06916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53490e+04 -1.54219e+04 -1.25928e+05 3.08372e+04 -9.50912e+04 Temperature Pressure (bar) Constr. rmsd 2.94973e+02 -6.85692e+00 1.93239e-04 DD step 34307499 load imb.: force 17.2% Step Time Lambda 34307500 686150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10032e+03 1.22116e+04 4.12950e+01 4.89744e+01 -9.08041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49436e+04 -1.51340e+04 -1.25480e+05 3.11567e+04 -9.43228e+04 Temperature Pressure (bar) Constr. rmsd 2.98029e+02 6.67513e+01 1.98788e-04 DD step 34307999 load imb.: force 20.9% Step Time Lambda 34308000 686160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16268e+03 1.21050e+04 3.94657e+01 6.79347e+01 -9.10517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47277e+04 -1.52222e+04 -1.25627e+05 3.12524e+04 -9.43741e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 -4.07299e+01 1.99856e-04 DD step 34308499 load imb.: force 17.9% Step Time Lambda 34308500 686170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12077e+03 1.21225e+04 3.24568e+01 6.09054e+01 -9.09795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39897e+04 -1.50958e+04 -1.24728e+05 3.12749e+04 -9.34536e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 -7.58671e+01 1.88698e-04 DD step 34308999 load imb.: force 19.6% Step Time Lambda 34309000 686180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97755e+03 1.20887e+04 3.34291e+01 6.68150e+01 -9.15222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41315e+04 -1.50694e+04 -1.25557e+05 3.11472e+04 -9.44094e+04 Temperature Pressure (bar) Constr. rmsd 2.97939e+02 -5.06066e+01 2.00424e-04 DD step 34309499 load imb.: force 22.2% Step Time Lambda 34309500 686190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94328e+03 1.22855e+04 5.41790e+01 7.91959e+01 -9.12155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43256e+04 -1.52169e+04 -1.25396e+05 3.11128e+04 -9.42831e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 -6.88948e+01 1.78888e-04 DD step 34309999 load imb.: force 18.2% Step Time Lambda 34310000 686200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98237e+03 1.22369e+04 5.49894e+01 5.62438e+01 -9.10806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47420e+04 -1.52667e+04 -1.25759e+05 3.08696e+04 -9.48892e+04 Temperature Pressure (bar) Constr. rmsd 2.95283e+02 -1.35679e+01 1.92344e-04 DD step 34310499 load imb.: force 19.6% Step Time Lambda 34310500 686210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03397e+03 1.20946e+04 3.10964e+01 6.60180e+01 -9.13351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43166e+04 -1.51221e+04 -1.25548e+05 3.10478e+04 -9.45004e+04 Temperature Pressure (bar) Constr. rmsd 2.96987e+02 -5.38013e+01 1.83734e-04 DD step 34310999 load imb.: force 19.2% Step Time Lambda 34311000 686220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22058e+03 1.24649e+04 3.26799e+01 4.55550e+01 -9.17404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44755e+04 -1.52828e+04 -1.25735e+05 3.12128e+04 -9.45222e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 8.71755e+01 1.88555e-04 DD step 34311499 load imb.: force 17.8% Step Time Lambda 34311500 686230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97171e+03 1.24541e+04 2.94256e+01 6.96973e+01 -9.08514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57824e+04 -1.52250e+04 -1.26334e+05 3.15422e+04 -9.47917e+04 Temperature Pressure (bar) Constr. rmsd 3.01716e+02 5.46954e+01 2.06081e-04 DD step 34311999 load imb.: force 20.4% Step Time Lambda 34312000 686240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96725e+03 1.23995e+04 3.91119e+01 6.64280e+01 -9.12008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53907e+04 -1.51728e+04 -1.26292e+05 3.12995e+04 -9.49926e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 4.12249e+00 1.86084e-04 DD step 34312499 load imb.: force 19.8% Step Time Lambda 34312500 686250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04709e+03 1.21676e+04 4.61155e+01 7.21372e+01 -9.09934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48262e+04 -1.51899e+04 -1.25677e+05 3.10781e+04 -9.45985e+04 Temperature Pressure (bar) Constr. rmsd 2.97277e+02 3.73002e+01 1.90125e-04 DD step 34312999 load imb.: force 18.8% Step Time Lambda 34313000 686260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97181e+03 1.23643e+04 3.38455e+01 7.59519e+01 -9.10073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51663e+04 -1.53723e+04 -1.26100e+05 3.15338e+04 -9.45662e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 -2.83189e+01 2.02656e-04 DD step 34313499 load imb.: force 18.7% Step Time Lambda 34313500 686270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85238e+03 1.21734e+04 2.98101e+01 5.18266e+01 -9.11966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47486e+04 -1.51103e+04 -1.25948e+05 3.18214e+04 -9.41267e+04 Temperature Pressure (bar) Constr. rmsd 3.04387e+02 4.06852e+01 1.98832e-04 DD step 34313999 load imb.: force 19.1% Step Time Lambda 34314000 686280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00149e+03 1.23400e+04 3.46077e+01 7.31296e+01 -9.14705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46601e+04 -1.52492e+04 -1.25931e+05 3.13083e+04 -9.46223e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -4.99959e+01 1.90781e-04 DD step 34314499 load imb.: force 26.1% Step Time Lambda 34314500 686290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03774e+03 1.23281e+04 4.85150e+01 4.72822e+01 -9.07499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45195e+04 -1.53295e+04 -1.25137e+05 3.17633e+04 -9.33739e+04 Temperature Pressure (bar) Constr. rmsd 3.03832e+02 -7.43972e+01 1.93292e-04 DD step 34314999 load imb.: force 15.7% Step Time Lambda 34315000 686300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95552e+03 1.24628e+04 4.35119e+01 6.63504e+01 -9.14985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45624e+04 -1.52994e+04 -1.25832e+05 3.12814e+04 -9.45508e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 -3.03851e+01 1.98534e-04 DD step 34315499 load imb.: force 18.7% Step Time Lambda 34315500 686310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92218e+03 1.21927e+04 3.59853e+01 5.82657e+01 -9.05202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43412e+04 -1.50987e+04 -1.24751e+05 3.12816e+04 -9.34693e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 3.73285e+01 2.00226e-04 DD step 34315999 load imb.: force 22.8% Step Time Lambda 34316000 686320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99751e+03 1.21396e+04 2.82444e+01 7.35816e+01 -9.08802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45154e+04 -1.51627e+04 -1.25319e+05 3.15199e+04 -9.37994e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 -8.70964e+00 1.98274e-04 DD step 34316499 load imb.: force 18.9% Step Time Lambda 34316500 686330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02632e+03 1.23919e+04 3.88430e+01 6.43916e+01 -9.03519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54844e+04 -1.52776e+04 -1.25592e+05 3.09978e+04 -9.45946e+04 Temperature Pressure (bar) Constr. rmsd 2.96509e+02 5.08482e+01 1.96650e-04 DD step 34316999 load imb.: force 21.3% Step Time Lambda 34317000 686340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26877e+03 1.22895e+04 3.55798e+01 6.99740e+01 -9.06918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50872e+04 -1.51711e+04 -1.25286e+05 3.10615e+04 -9.42247e+04 Temperature Pressure (bar) Constr. rmsd 2.97118e+02 5.61236e+01 1.89641e-04 DD step 34317499 load imb.: force 21.9% Step Time Lambda 34317500 686350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09801e+03 1.23243e+04 3.67051e+01 6.52280e+01 -9.14191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44112e+04 -1.52080e+04 -1.25514e+05 3.13946e+04 -9.41194e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 -1.55124e+02 1.87943e-04 DD step 34317999 load imb.: force 23.9% Step Time Lambda 34318000 686360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11563e+03 1.24109e+04 4.08755e+01 5.76937e+01 -9.13384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51618e+04 -1.53888e+04 -1.26264e+05 3.12290e+04 -9.50350e+04 Temperature Pressure (bar) Constr. rmsd 2.98721e+02 1.21512e+02 1.89374e-04 DD step 34318499 load imb.: force 19.3% Step Time Lambda 34318500 686370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10876e+03 1.23252e+04 4.31701e+01 6.80349e+01 -9.11453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47257e+04 -1.53239e+04 -1.25650e+05 3.14697e+04 -9.41800e+04 Temperature Pressure (bar) Constr. rmsd 3.01023e+02 -3.08751e+01 1.98591e-04 DD step 34318999 load imb.: force 20.1% Step Time Lambda 34319000 686380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77347e+03 1.23574e+04 3.20756e+01 6.19246e+01 -9.11765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52938e+04 -1.51070e+04 -1.26352e+05 3.10114e+04 -9.53411e+04 Temperature Pressure (bar) Constr. rmsd 2.96639e+02 6.11732e+01 2.01071e-04 DD step 34319499 load imb.: force 19.1% Step Time Lambda 34319500 686390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03339e+03 1.24213e+04 2.90303e+01 6.13383e+01 -9.12644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46371e+04 -1.52592e+04 -1.25616e+05 3.18550e+04 -9.37605e+04 Temperature Pressure (bar) Constr. rmsd 3.04708e+02 1.89364e+01 2.06311e-04 DD step 34319999 load imb.: force 18.4% Step Time Lambda 34320000 686400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20839e+03 1.21326e+04 3.32534e+01 7.14249e+01 -9.13423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50433e+04 -1.52444e+04 -1.26184e+05 3.16566e+04 -9.45278e+04 Temperature Pressure (bar) Constr. rmsd 3.02811e+02 -5.27288e+00 2.02897e-04 DD step 34320499 load imb.: force 18.0% Step Time Lambda 34320500 686410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07881e+03 1.20792e+04 3.51514e+01 5.25154e+01 -9.06465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53719e+04 -1.52081e+04 -1.25981e+05 3.11614e+04 -9.48195e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 -1.21663e+01 1.79955e-04 DD step 34320999 load imb.: force 19.8% Step Time Lambda 34321000 686420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91941e+03 1.22090e+04 3.00797e+01 6.25608e+01 -9.13706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43169e+04 -1.52154e+04 -1.25682e+05 3.19921e+04 -9.36899e+04 Temperature Pressure (bar) Constr. rmsd 3.06020e+02 -7.14752e-01 2.07377e-04 DD step 34321499 load imb.: force 20.9% Step Time Lambda 34321500 686430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00770e+03 1.21392e+04 3.39765e+01 4.42591e+01 -9.14490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44972e+04 -1.50842e+04 -1.25805e+05 3.11716e+04 -9.46337e+04 Temperature Pressure (bar) Constr. rmsd 2.98171e+02 -2.03768e+01 1.90892e-04 DD step 34321999 load imb.: force 17.6% Step Time Lambda 34322000 686440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09397e+03 1.23471e+04 2.36207e+01 6.63094e+01 -9.10353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51916e+04 -1.54394e+04 -1.26135e+05 3.14592e+04 -9.46760e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 1.97640e+01 2.04120e-04 DD step 34322499 load imb.: force 20.3% Step Time Lambda 34322500 686450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00954e+03 1.22106e+04 2.31563e+01 7.81187e+01 -9.15322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49087e+04 -1.52917e+04 -1.26411e+05 3.13773e+04 -9.50339e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 -1.56659e+01 1.90850e-04 DD step 34322999 load imb.: force 22.0% Step Time Lambda 34323000 686460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15078e+03 1.21433e+04 3.68398e+01 6.04205e+01 -9.07586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49556e+04 -1.51343e+04 -1.25457e+05 3.15933e+04 -9.38638e+04 Temperature Pressure (bar) Constr. rmsd 3.02205e+02 8.18843e+01 1.81761e-04 DD step 34323499 load imb.: force 20.5% Step Time Lambda 34323500 686470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08627e+03 1.22528e+04 3.21753e+01 5.48277e+01 -9.08357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60255e+04 -1.53860e+04 -1.26821e+05 3.13765e+04 -9.54446e+04 Temperature Pressure (bar) Constr. rmsd 3.00132e+02 1.94114e+02 2.02067e-04 DD step 34323999 load imb.: force 19.0% Step Time Lambda 34324000 686480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03039e+03 1.22287e+04 2.46506e+01 5.58644e+01 -9.11744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51067e+04 -1.52715e+04 -1.26213e+05 3.16413e+04 -9.45717e+04 Temperature Pressure (bar) Constr. rmsd 3.02664e+02 5.06584e+01 1.96917e-04 DD step 34324499 load imb.: force 23.3% Step Time Lambda 34324500 686490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04335e+03 1.20791e+04 3.18233e+01 6.10163e+01 -9.15012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42328e+04 -1.51981e+04 -1.25717e+05 3.12488e+04 -9.44680e+04 Temperature Pressure (bar) Constr. rmsd 2.98910e+02 3.66926e+01 1.90429e-04 DD step 34324999 load imb.: force 23.1% Step Time Lambda 34325000 686500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90850e+03 1.21269e+04 4.62616e+01 6.53343e+01 -9.08747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51331e+04 -1.51659e+04 -1.26027e+05 3.16507e+04 -9.43759e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 4.16704e+01 1.91579e-04 DD step 34325499 load imb.: force 18.9% Step Time Lambda 34325500 686510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99533e+03 1.21213e+04 3.21800e+01 7.16875e+01 -9.17266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48645e+04 -1.51584e+04 -1.26529e+05 3.11091e+04 -9.54199e+04 Temperature Pressure (bar) Constr. rmsd 2.97573e+02 -9.99819e+00 1.95456e-04 DD step 34325999 load imb.: force 28.2% Step Time Lambda 34326000 686520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24172e+03 1.23285e+04 3.59261e+01 5.00868e+01 -9.13313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53386e+04 -1.53570e+04 -1.26371e+05 3.13847e+04 -9.49859e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 6.42945e+01 1.99425e-04 DD step 34326499 load imb.: force 16.3% Step Time Lambda 34326500 686530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91765e+03 1.24002e+04 4.00506e+01 5.78968e+01 -9.01535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49189e+04 -1.52853e+04 -1.24942e+05 3.10820e+04 -9.38600e+04 Temperature Pressure (bar) Constr. rmsd 2.97314e+02 1.40922e+01 2.01045e-04 DD step 34326999 load imb.: force 20.4% Step Time Lambda 34327000 686540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31035e+03 1.22764e+04 4.28507e+01 4.77956e+01 -9.16373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50798e+04 -1.53788e+04 -1.26418e+05 3.12205e+04 -9.51979e+04 Temperature Pressure (bar) Constr. rmsd 2.98640e+02 3.43635e+01 1.89844e-04 DD step 34327499 load imb.: force 17.7% Step Time Lambda 34327500 686550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10924e+03 1.21611e+04 3.08400e+01 6.67159e+01 -9.11119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40235e+04 -1.52960e+04 -1.25063e+05 3.13488e+04 -9.37146e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 -7.73040e+01 2.04392e-04 DD step 34327999 load imb.: force 18.7% Step Time Lambda 34328000 686560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17257e+03 1.22109e+04 7.08614e+01 5.09723e+01 -9.15762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47849e+04 -1.52274e+04 -1.26083e+05 3.20651e+04 -9.40181e+04 Temperature Pressure (bar) Constr. rmsd 3.06719e+02 -3.13614e+01 1.98923e-04 DD step 34328499 load imb.: force 18.2% Step Time Lambda 34328500 686570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92795e+03 1.23084e+04 3.03331e+01 5.26927e+01 -9.05201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54789e+04 -1.51862e+04 -1.25866e+05 3.08227e+04 -9.50432e+04 Temperature Pressure (bar) Constr. rmsd 2.94834e+02 9.44516e+01 1.91367e-04 DD step 34328999 load imb.: force 20.8% Step Time Lambda 34329000 686580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17720e+03 1.22340e+04 3.10223e+01 4.59360e+01 -9.12344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43787e+04 -1.51141e+04 -1.25239e+05 3.11491e+04 -9.40900e+04 Temperature Pressure (bar) Constr. rmsd 2.97956e+02 1.02447e+01 1.95213e-04 DD step 34329499 load imb.: force 18.7% Step Time Lambda 34329500 686590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08435e+03 1.22892e+04 3.68628e+01 6.31239e+01 -9.11672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54318e+04 -1.52744e+04 -1.26400e+05 3.18958e+04 -9.45040e+04 Temperature Pressure (bar) Constr. rmsd 3.05098e+02 5.43582e+01 2.12371e-04 DD step 34329999 load imb.: force 20.4% Step Time Lambda 34330000 686600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91527e+03 1.23592e+04 2.48973e+01 5.97174e+01 -9.19028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48712e+04 -1.52838e+04 -1.26699e+05 3.16049e+04 -9.50938e+04 Temperature Pressure (bar) Constr. rmsd 3.02317e+02 -5.53733e+01 1.88093e-04 DD step 34330499 load imb.: force 21.2% Step Time Lambda 34330500 686610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94940e+03 1.23984e+04 2.50408e+01 7.34175e+01 -9.12751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47894e+04 -1.52580e+04 -1.25876e+05 3.17066e+04 -9.41697e+04 Temperature Pressure (bar) Constr. rmsd 3.03289e+02 -1.15697e+01 2.00440e-04 DD step 34330999 load imb.: force 18.8% Step Time Lambda 34331000 686620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23060e+03 1.24242e+04 2.01295e+01 6.68211e+01 -9.18651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51943e+04 -1.53594e+04 -1.26677e+05 3.09241e+04 -9.57529e+04 Temperature Pressure (bar) Constr. rmsd 2.95804e+02 6.33759e+01 1.91911e-04 DD step 34331499 load imb.: force 20.9% Step Time Lambda 34331500 686630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08923e+03 1.21963e+04 1.59476e+01 5.23542e+01 -9.15615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46424e+04 -1.51461e+04 -1.25996e+05 3.12601e+04 -9.47361e+04 Temperature Pressure (bar) Constr. rmsd 2.99018e+02 5.40787e+00 1.90529e-04 DD step 34331999 load imb.: force 19.0% Step Time Lambda 34332000 686640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02233e+03 1.25044e+04 2.36827e+01 7.68085e+01 -9.15046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48291e+04 -1.52998e+04 -1.26006e+05 3.13752e+04 -9.46312e+04 Temperature Pressure (bar) Constr. rmsd 3.00119e+02 -3.58611e+00 1.88958e-04 DD step 34332499 load imb.: force 20.6% Step Time Lambda 34332500 686650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23616e+03 1.23324e+04 3.92114e+01 6.33820e+01 -9.12214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48171e+04 -1.52390e+04 -1.25606e+05 3.11916e+04 -9.44147e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 4.12988e+01 1.99794e-04 DD step 34332999 load imb.: force 19.3% Step Time Lambda 34333000 686660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10422e+03 1.23777e+04 3.12416e+01 7.68878e+01 -9.15332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49632e+04 -1.53392e+04 -1.26246e+05 3.13421e+04 -9.49034e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 5.25868e+01 1.90176e-04 DD step 34333499 load imb.: force 18.9% Step Time Lambda 34333500 686670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95516e+03 1.23563e+04 4.14633e+01 5.27870e+01 -9.08672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48997e+04 -1.52622e+04 -1.25623e+05 3.07207e+04 -9.49027e+04 Temperature Pressure (bar) Constr. rmsd 2.93858e+02 6.73850e+00 1.98195e-04 DD step 34333999 load imb.: force 19.6% Step Time Lambda 34334000 686680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88023e+03 1.24333e+04 3.81570e+01 8.22711e+01 -9.12681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53721e+04 -1.52976e+04 -1.26504e+05 3.12830e+04 -9.52209e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 -5.66704e+01 1.87826e-04 DD step 34334499 load imb.: force 24.2% Step Time Lambda 34334500 686690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24214e+03 1.24457e+04 4.61217e+01 5.15873e+01 -9.13799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52592e+04 -1.53337e+04 -1.26187e+05 3.13046e+04 -9.48827e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 -6.04578e+00 1.97529e-04 DD step 34334999 load imb.: force 19.5% Step Time Lambda 34335000 686700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95807e+03 1.27157e+04 5.22824e+01 6.62530e+01 -9.12224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53095e+04 -1.54414e+04 -1.26181e+05 3.13194e+04 -9.48617e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 -5.86452e+00 1.98363e-04 DD step 34335499 load imb.: force 17.5% Step Time Lambda 34335500 686710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14168e+03 1.23284e+04 3.89827e+01 8.41016e+01 -9.12210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50784e+04 -1.53632e+04 -1.26069e+05 3.13420e+04 -9.47275e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 -4.20686e+01 2.04212e-04 DD step 34335999 load imb.: force 19.2% Step Time Lambda 34336000 686720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89867e+03 1.22094e+04 2.30041e+01 7.25549e+01 -9.10284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48689e+04 -1.52744e+04 -1.25968e+05 3.14915e+04 -9.44765e+04 Temperature Pressure (bar) Constr. rmsd 3.01232e+02 5.04926e+01 1.97944e-04 DD step 34336499 load imb.: force 23.8% Step Time Lambda 34336500 686730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07806e+03 1.24027e+04 2.28270e+01 8.95411e+01 -9.13612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49661e+04 -1.52050e+04 -1.25939e+05 3.10652e+04 -9.48740e+04 Temperature Pressure (bar) Constr. rmsd 2.97154e+02 -6.47427e+01 1.95898e-04 DD step 34336999 load imb.: force 18.2% Step Time Lambda 34337000 686740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98216e+03 1.24017e+04 3.68808e+01 6.94593e+01 -9.11852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45075e+04 -1.51381e+04 -1.25341e+05 3.09057e+04 -9.44349e+04 Temperature Pressure (bar) Constr. rmsd 2.95628e+02 -7.82603e+00 1.85187e-04 DD step 34337499 load imb.: force 21.0% Step Time Lambda 34337500 686750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03832e+03 1.23337e+04 2.91658e+01 7.39031e+01 -9.07412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46966e+04 -1.51719e+04 -1.25135e+05 3.19119e+04 -9.32228e+04 Temperature Pressure (bar) Constr. rmsd 3.05253e+02 4.11430e+01 2.10133e-04 DD step 34337999 load imb.: force 20.4% Step Time Lambda 34338000 686760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05157e+03 1.21628e+04 2.49443e+01 4.80066e+01 -9.09441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45323e+04 -1.52718e+04 -1.25461e+05 3.17183e+04 -9.37426e+04 Temperature Pressure (bar) Constr. rmsd 3.03401e+02 1.35972e+02 1.97387e-04 DD step 34338499 load imb.: force 17.8% Step Time Lambda 34338500 686770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24036e+03 1.23121e+04 3.24545e+01 6.38852e+01 -9.08557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50346e+04 -1.54131e+04 -1.25655e+05 3.17347e+04 -9.39199e+04 Temperature Pressure (bar) Constr. rmsd 3.03558e+02 -2.47683e+01 2.00489e-04 DD step 34338999 load imb.: force 17.2% Step Time Lambda 34339000 686780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17503e+03 1.25246e+04 2.88818e+01 5.55451e+01 -9.16118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51235e+04 -1.53774e+04 -1.26329e+05 3.19630e+04 -9.43656e+04 Temperature Pressure (bar) Constr. rmsd 3.05741e+02 8.10132e+01 1.98115e-04 DD step 34339499 load imb.: force 21.2% Step Time Lambda 34339500 686790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19773e+03 1.22363e+04 2.67430e+01 5.86185e+01 -9.13080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50759e+04 -1.52416e+04 -1.26106e+05 3.14456e+04 -9.46604e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 4.13761e+01 2.02116e-04 DD step 34339999 load imb.: force 21.1% Step Time Lambda 34340000 686800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01704e+03 1.22710e+04 2.70659e+01 3.96875e+01 -9.15837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46597e+04 -1.52564e+04 -1.26145e+05 3.13393e+04 -9.48057e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 1.30681e+01 1.97705e-04 DD step 34340499 load imb.: force 18.3% Step Time Lambda 34340500 686810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08692e+03 1.22950e+04 2.82462e+01 5.88430e+01 -9.13883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49653e+04 -1.52839e+04 -1.26169e+05 3.09870e+04 -9.51815e+04 Temperature Pressure (bar) Constr. rmsd 2.96406e+02 1.28512e+01 1.91818e-04 DD step 34340999 load imb.: force 18.0% Step Time Lambda 34341000 686820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06581e+03 1.23455e+04 1.74362e+01 7.79882e+01 -9.08666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50267e+04 -1.52697e+04 -1.25656e+05 3.14528e+04 -9.42035e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 2.30063e+01 2.13196e-04 DD step 34341499 load imb.: force 23.8% Step Time Lambda 34341500 686830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01466e+03 1.21379e+04 4.84353e+01 4.95373e+01 -9.11414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38996e+04 -1.50167e+04 -1.24807e+05 3.17787e+04 -9.30285e+04 Temperature Pressure (bar) Constr. rmsd 3.03978e+02 7.60887e+01 2.09088e-04 DD step 34341999 load imb.: force 18.0% Step Time Lambda 34342000 686840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09855e+03 1.22179e+04 2.87608e+01 6.07393e+01 -9.16158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49994e+04 -1.52379e+04 -1.26447e+05 3.14814e+04 -9.49657e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 6.92160e+01 1.91459e-04 DD step 34342499 load imb.: force 17.1% Step Time Lambda 34342500 686850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26356e+03 1.23535e+04 2.86598e+01 6.94148e+01 -9.11260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48967e+04 -1.52790e+04 -1.25587e+05 3.16411e+04 -9.39454e+04 Temperature Pressure (bar) Constr. rmsd 3.02663e+02 5.83211e+01 1.96734e-04 DD step 34342999 load imb.: force 20.5% Step Time Lambda 34343000 686860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09973e+03 1.22859e+04 1.65450e+01 5.62090e+01 -9.05859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52516e+04 -1.52231e+04 -1.25602e+05 3.13226e+04 -9.42796e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 7.47777e+01 1.97712e-04 DD step 34343499 load imb.: force 18.5% Step Time Lambda 34343500 686870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03936e+03 1.23447e+04 4.64001e+01 6.24269e+01 -9.13023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47738e+04 -1.52290e+04 -1.25812e+05 3.07666e+04 -9.50456e+04 Temperature Pressure (bar) Constr. rmsd 2.94297e+02 -4.28686e+01 1.88844e-04 DD step 34343999 load imb.: force 20.2% Step Time Lambda 34344000 686880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04786e+03 1.21401e+04 3.26511e+01 7.31986e+01 -9.17142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42161e+04 -1.51518e+04 -1.25788e+05 3.14961e+04 -9.42922e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 -7.42186e+00 1.87133e-04 DD step 34344499 load imb.: force 20.8% Step Time Lambda 34344500 686890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11346e+03 1.22847e+04 4.31322e+01 4.46189e+01 -9.14824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52031e+04 -1.52636e+04 -1.26463e+05 3.10171e+04 -9.54461e+04 Temperature Pressure (bar) Constr. rmsd 2.96694e+02 5.60446e+01 1.91279e-04 DD step 34344999 load imb.: force 19.5% Step Time Lambda 34345000 686900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83624e+03 1.21080e+04 2.82858e+01 4.24581e+01 -9.08354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42563e+04 -1.51548e+04 -1.25232e+05 3.14791e+04 -9.37524e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 -6.09211e+01 1.96918e-04 DD step 34345499 load imb.: force 19.6% Step Time Lambda 34345500 686910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03636e+03 1.23261e+04 3.07298e+01 5.65731e+01 -9.13849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51135e+04 -1.53783e+04 -1.26427e+05 3.09939e+04 -9.54330e+04 Temperature Pressure (bar) Constr. rmsd 2.96472e+02 -3.12165e+01 1.95997e-04 DD step 34345999 load imb.: force 17.7% Step Time Lambda 34346000 686920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03357e+03 1.21302e+04 2.79547e+01 5.27258e+01 -9.15027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50013e+04 -1.52682e+04 -1.26528e+05 3.11592e+04 -9.53686e+04 Temperature Pressure (bar) Constr. rmsd 2.98053e+02 -3.12868e+01 1.95767e-04 DD step 34346499 load imb.: force 22.6% Step Time Lambda 34346500 686930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98227e+03 1.22527e+04 3.48683e+01 6.14976e+01 -9.15002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44100e+04 -1.52391e+04 -1.25818e+05 3.13365e+04 -9.44814e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 -3.33133e+01 1.98537e-04 DD step 34346999 load imb.: force 22.8% Step Time Lambda 34347000 686940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99050e+03 1.22144e+04 3.49241e+01 6.83108e+01 -9.15014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52084e+04 -1.52719e+04 -1.26674e+05 3.08639e+04 -9.58097e+04 Temperature Pressure (bar) Constr. rmsd 2.95228e+02 -1.35796e+02 1.81552e-04 DD step 34347499 load imb.: force 24.9% Step Time Lambda 34347500 686950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13570e+03 1.22692e+04 5.05577e+01 5.98940e+01 -9.11681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46223e+04 -1.51968e+04 -1.25472e+05 3.18989e+04 -9.35730e+04 Temperature Pressure (bar) Constr. rmsd 3.05129e+02 -1.87248e+00 2.11291e-04 DD step 34347999 load imb.: force 18.3% Step Time Lambda 34348000 686960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13486e+03 1.25548e+04 4.21086e+01 6.40644e+01 -9.15168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51232e+04 -1.55300e+04 -1.26374e+05 3.11902e+04 -9.51840e+04 Temperature Pressure (bar) Constr. rmsd 2.98350e+02 -1.27218e+02 1.86971e-04 DD step 34348499 load imb.: force 23.7% Step Time Lambda 34348500 686970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16399e+03 1.24010e+04 2.39499e+01 5.27403e+01 -9.14214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51351e+04 -1.53493e+04 -1.26264e+05 3.15446e+04 -9.47197e+04 Temperature Pressure (bar) Constr. rmsd 3.01739e+02 -7.26438e+01 1.99232e-04 DD step 34348999 load imb.: force 19.3% Step Time Lambda 34349000 686980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14088e+03 1.23387e+04 2.92462e+01 6.80117e+01 -9.14371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46464e+04 -1.54268e+04 -1.25933e+05 3.12722e+04 -9.46613e+04 Temperature Pressure (bar) Constr. rmsd 2.99134e+02 -1.91846e+01 2.00819e-04 DD step 34349499 load imb.: force 17.7% Step Time Lambda 34349500 686990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11096e+03 1.22153e+04 2.75205e+01 5.66828e+01 -9.13130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46043e+04 -1.51527e+04 -1.25660e+05 3.12788e+04 -9.43807e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 2.45224e+00 1.98902e-04 DD step 34349999 load imb.: force 18.8% Step Time Lambda 34350000 687000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04780e+03 1.23789e+04 3.41784e+01 5.92744e+01 -9.11297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48783e+04 -1.54071e+04 -1.25895e+05 3.12699e+04 -9.46250e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 8.91332e+01 1.96599e-04 DD step 34350499 load imb.: force 21.9% Step Time Lambda 34350500 687010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13156e+03 1.22366e+04 4.15499e+01 5.85943e+01 -9.12440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50231e+04 -1.52267e+04 -1.26025e+05 3.13759e+04 -9.46495e+04 Temperature Pressure (bar) Constr. rmsd 3.00126e+02 2.14831e+01 1.94053e-04 DD step 34350999 load imb.: force 22.8% Step Time Lambda 34351000 687020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15157e+03 1.20029e+04 3.63970e+01 7.42943e+01 -9.19494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41664e+04 -1.50537e+04 -1.25904e+05 3.18881e+04 -9.40162e+04 Temperature Pressure (bar) Constr. rmsd 3.05025e+02 3.26890e+01 1.99427e-04 DD step 34351499 load imb.: force 25.2% Step Time Lambda 34351500 687030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13146e+03 1.24740e+04 4.35647e+01 4.34829e+01 -9.18831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52912e+04 -1.54178e+04 -1.26900e+05 3.13373e+04 -9.55624e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 1.37431e+01 1.97254e-04 DD step 34351999 load imb.: force 22.2% Step Time Lambda 34352000 687040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00217e+03 1.22978e+04 1.68931e+01 6.48503e+01 -9.16673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50009e+04 -1.53250e+04 -1.26611e+05 3.14362e+04 -9.51753e+04 Temperature Pressure (bar) Constr. rmsd 3.00702e+02 5.83864e+01 1.97593e-04 DD step 34352499 load imb.: force 20.6% Step Time Lambda 34352500 687050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95936e+03 1.23073e+04 2.94343e+01 4.86987e+01 -9.07208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49181e+04 -1.51963e+04 -1.25490e+05 3.19936e+04 -9.34968e+04 Temperature Pressure (bar) Constr. rmsd 3.06034e+02 1.44514e+02 1.98453e-04 DD step 34352999 load imb.: force 22.3% Step Time Lambda 34353000 687060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01126e+03 1.21037e+04 3.08895e+01 7.47750e+01 -9.07994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49268e+04 -1.52815e+04 -1.25787e+05 3.12853e+04 -9.45017e+04 Temperature Pressure (bar) Constr. rmsd 2.99259e+02 8.35988e+00 2.01764e-04 DD step 34353499 load imb.: force 18.8% Step Time Lambda 34353500 687070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13779e+03 1.23064e+04 4.45605e+01 7.57679e+01 -9.10231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47980e+04 -1.52388e+04 -1.25495e+05 3.10811e+04 -9.44143e+04 Temperature Pressure (bar) Constr. rmsd 2.97306e+02 4.65957e+00 1.99904e-04 DD step 34353999 load imb.: force 20.4% Step Time Lambda 34354000 687080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04287e+03 1.24608e+04 2.97349e+01 6.04392e+01 -9.10470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47755e+04 -1.54147e+04 -1.25643e+05 3.18227e+04 -9.38207e+04 Temperature Pressure (bar) Constr. rmsd 3.04399e+02 3.87165e+01 1.94466e-04 DD step 34354499 load imb.: force 18.3% Step Time Lambda 34354500 687090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09470e+03 1.22102e+04 4.48577e+01 6.79841e+01 -9.12604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46735e+04 -1.52908e+04 -1.25807e+05 3.18024e+04 -9.40046e+04 Temperature Pressure (bar) Constr. rmsd 3.04205e+02 1.58125e+01 2.04654e-04 DD step 34354999 load imb.: force 19.5% Step Time Lambda 34355000 687100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99457e+03 1.21752e+04 2.71230e+01 6.97255e+01 -9.09561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49426e+04 -1.52787e+04 -1.25911e+05 3.10710e+04 -9.48398e+04 Temperature Pressure (bar) Constr. rmsd 2.97209e+02 -4.29854e+01 1.92585e-04 DD step 34355499 load imb.: force 22.2% Step Time Lambda 34355500 687110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93325e+03 1.19791e+04 4.59814e+01 6.42004e+01 -9.05990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44445e+04 -1.50457e+04 -1.25067e+05 3.13898e+04 -9.36769e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 2.69948e+00 1.87349e-04 DD step 34355999 load imb.: force 19.5% Step Time Lambda 34356000 687120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26240e+03 1.20408e+04 2.35227e+01 5.62597e+01 -9.11786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44392e+04 -1.50631e+04 -1.25298e+05 3.17930e+04 -9.35050e+04 Temperature Pressure (bar) Constr. rmsd 3.04115e+02 -7.79579e+01 1.89981e-04 DD step 34356499 load imb.: force 20.8% Step Time Lambda 34356500 687130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11592e+03 1.22343e+04 2.30125e+01 6.61590e+01 -9.07255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54071e+04 -1.52884e+04 -1.25982e+05 3.11843e+04 -9.47973e+04 Temperature Pressure (bar) Constr. rmsd 2.98293e+02 4.75219e+01 1.98253e-04 DD step 34356999 load imb.: force 18.2% Step Time Lambda 34357000 687140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97881e+03 1.23607e+04 2.73458e+01 4.42276e+01 -9.08927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52342e+04 -1.53971e+04 -1.26113e+05 3.13938e+04 -9.47191e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 -2.71948e+00 1.94065e-04 DD step 34357499 load imb.: force 20.8% Step Time Lambda 34357500 687150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21529e+03 1.23829e+04 3.74024e+01 5.39237e+01 -9.14757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49991e+04 -1.53043e+04 -1.26090e+05 3.12783e+04 -9.48113e+04 Temperature Pressure (bar) Constr. rmsd 2.99192e+02 1.35186e+01 2.04407e-04 DD step 34357999 load imb.: force 20.4% Step Time Lambda 34358000 687160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94950e+03 1.21412e+04 1.89815e+01 5.44961e+01 -9.13770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41452e+04 -1.51255e+04 -1.25484e+05 3.14938e+04 -9.39898e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 -3.78670e+01 2.04323e-04 DD step 34358499 load imb.: force 17.8% Step Time Lambda 34358500 687170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98340e+03 1.23517e+04 2.98571e+01 9.04162e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43484e+04 -1.52431e+04 -1.25355e+05 3.16788e+04 -9.36760e+04 Temperature Pressure (bar) Constr. rmsd 3.03024e+02 9.86601e+00 1.80527e-04 DD step 34358999 load imb.: force 19.2% Step Time Lambda 34359000 687180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15938e+03 1.24549e+04 3.59593e+01 8.03556e+01 -9.10049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49991e+04 -1.52820e+04 -1.25555e+05 3.19338e+04 -9.36216e+04 Temperature Pressure (bar) Constr. rmsd 3.05462e+02 2.97565e+01 1.97172e-04 DD step 34359499 load imb.: force 18.9% Step Time Lambda 34359500 687190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95909e+03 1.20425e+04 3.35584e+01 9.45851e+01 -9.14314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44181e+04 -1.50032e+04 -1.25723e+05 3.08679e+04 -9.48549e+04 Temperature Pressure (bar) Constr. rmsd 2.95267e+02 1.44883e+01 1.94959e-04 DD step 34359999 load imb.: force 19.9% Step Time Lambda 34360000 687200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15925e+03 1.25065e+04 4.34578e+01 5.50468e+01 -9.09043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56299e+04 -1.53678e+04 -1.26138e+05 3.13602e+04 -9.47775e+04 Temperature Pressure (bar) Constr. rmsd 2.99976e+02 -6.04031e+01 1.88759e-04 DD step 34360499 load imb.: force 20.6% Step Time Lambda 34360500 687210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96679e+03 1.22171e+04 3.62621e+01 7.32592e+01 -9.09830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44988e+04 -1.52653e+04 -1.25454e+05 3.15065e+04 -9.39472e+04 Temperature Pressure (bar) Constr. rmsd 3.01375e+02 -6.58527e+01 2.02423e-04 DD step 34360999 load imb.: force 20.3% Step Time Lambda 34361000 687220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99009e+03 1.20861e+04 3.85032e+01 7.36019e+01 -9.10390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41401e+04 -1.50353e+04 -1.25026e+05 3.16052e+04 -9.34210e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 -5.98819e+01 2.03111e-04 DD step 34361499 load imb.: force 18.3% Step Time Lambda 34361500 687230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08891e+03 1.22527e+04 4.84907e+01 6.27537e+01 -9.10787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50541e+04 -1.53450e+04 -1.26025e+05 3.17967e+04 -9.42283e+04 Temperature Pressure (bar) Constr. rmsd 3.04151e+02 6.06219e+01 1.96171e-04 DD step 34361999 load imb.: force 17.5% Step Time Lambda 34362000 687240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13373e+03 1.21929e+04 4.49648e+01 8.59005e+01 -9.10319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50030e+04 -1.52484e+04 -1.25826e+05 3.16421e+04 -9.41837e+04 Temperature Pressure (bar) Constr. rmsd 3.02672e+02 6.10920e+01 2.00043e-04 DD step 34362499 load imb.: force 20.7% Step Time Lambda 34362500 687250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19731e+03 1.25297e+04 3.91115e+01 5.48202e+01 -9.11775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56023e+04 -1.55826e+04 -1.26541e+05 3.16698e+04 -9.48715e+04 Temperature Pressure (bar) Constr. rmsd 3.02937e+02 -1.67062e+01 1.96077e-04 DD step 34362999 load imb.: force 21.0% Step Time Lambda 34363000 687260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07959e+03 1.23336e+04 1.55050e+01 8.35795e+01 -9.09114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52394e+04 -1.52571e+04 -1.25896e+05 3.09833e+04 -9.49124e+04 Temperature Pressure (bar) Constr. rmsd 2.96370e+02 3.37277e+01 1.88023e-04 DD step 34363499 load imb.: force 19.5% Step Time Lambda 34363500 687270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16987e+03 1.22678e+04 2.06833e+01 5.93007e+01 -9.16563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46652e+04 -1.51854e+04 -1.25989e+05 3.15994e+04 -9.43899e+04 Temperature Pressure (bar) Constr. rmsd 3.02264e+02 -2.72974e+00 2.01725e-04 DD step 34363999 load imb.: force 20.4% Step Time Lambda 34364000 687280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93035e+03 1.22534e+04 2.45633e+01 6.72059e+01 -9.09453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50084e+04 -1.53012e+04 -1.25979e+05 3.16324e+04 -9.43470e+04 Temperature Pressure (bar) Constr. rmsd 3.02580e+02 9.55403e+01 1.97247e-04 DD step 34364499 load imb.: force 17.7% Step Time Lambda 34364500 687290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03835e+03 1.21702e+04 2.73980e+01 6.16556e+01 -9.15360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42952e+04 -1.52645e+04 -1.25798e+05 3.14918e+04 -9.43063e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 7.75567e+00 1.89787e-04 DD step 34364999 load imb.: force 19.2% Step Time Lambda 34365000 687300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11537e+03 1.23222e+04 2.76303e+01 5.47070e+01 -9.10703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43797e+04 -1.53409e+04 -1.25271e+05 3.15498e+04 -9.37211e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 -6.24669e+01 1.87408e-04 DD step 34365499 load imb.: force 18.5% Step Time Lambda 34365500 687310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19534e+03 1.22164e+04 3.39144e+01 6.78064e+01 -9.14634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51525e+04 -1.51496e+04 -1.26252e+05 3.10069e+04 -9.52452e+04 Temperature Pressure (bar) Constr. rmsd 2.96596e+02 1.07282e+02 1.89240e-04 DD step 34365999 load imb.: force 18.3% Step Time Lambda 34366000 687320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14026e+03 1.23802e+04 4.05382e+01 6.87191e+01 -9.12593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48529e+04 -1.52484e+04 -1.25731e+05 3.15493e+04 -9.41817e+04 Temperature Pressure (bar) Constr. rmsd 3.01784e+02 -1.27412e+01 2.01061e-04 DD step 34366499 load imb.: force 17.6% Step Time Lambda 34366500 687330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00684e+03 1.24922e+04 2.63144e+01 5.16407e+01 -9.06358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52480e+04 -1.53580e+04 -1.25665e+05 3.13709e+04 -9.42938e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 -6.20593e+01 1.95212e-04 DD step 34366999 load imb.: force 18.0% Step Time Lambda 34367000 687340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18085e+03 1.23781e+04 3.76402e+01 6.42948e+01 -9.08946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50387e+04 -1.53226e+04 -1.25595e+05 3.18934e+04 -9.37015e+04 Temperature Pressure (bar) Constr. rmsd 3.05076e+02 1.76171e+01 1.89261e-04 DD step 34367499 load imb.: force 18.9% Step Time Lambda 34367500 687350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01435e+03 1.20937e+04 3.36155e+01 6.00197e+01 -9.11154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45770e+04 -1.52508e+04 -1.25741e+05 3.07082e+04 -9.50332e+04 Temperature Pressure (bar) Constr. rmsd 2.93739e+02 4.42672e+01 1.91997e-04 DD step 34367999 load imb.: force 24.6% Step Time Lambda 34368000 687360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94155e+03 1.22156e+04 4.04445e+01 4.95940e+01 -9.08848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51008e+04 -1.50271e+04 -1.25766e+05 3.14320e+04 -9.43336e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 4.26609e+00 1.87633e-04 DD step 34368499 load imb.: force 19.5% Step Time Lambda 34368500 687370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02977e+03 1.19848e+04 2.51174e+01 6.41625e+01 -9.15917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43429e+04 -1.50948e+04 -1.25926e+05 3.19278e+04 -9.39978e+04 Temperature Pressure (bar) Constr. rmsd 3.05405e+02 -1.82740e+01 1.91167e-04 DD step 34368999 load imb.: force 19.8% Step Time Lambda 34369000 687380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13951e+03 1.21575e+04 2.73729e+01 4.37951e+01 -9.08337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47147e+04 -1.52578e+04 -1.25438e+05 3.14806e+04 -9.39575e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 3.59139e+01 2.08278e-04 DD step 34369499 load imb.: force 21.8% Step Time Lambda 34369500 687390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14210e+03 1.23076e+04 3.68633e+01 6.67471e+01 -9.10079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49264e+04 -1.52173e+04 -1.25598e+05 3.10672e+04 -9.45311e+04 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 -6.03995e+00 2.06286e-04 DD step 34369999 load imb.: force 17.2% Step Time Lambda 34370000 687400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20890e+03 1.23716e+04 2.60594e+01 4.82174e+01 -9.14408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44396e+04 -1.51353e+04 -1.25361e+05 3.16889e+04 -9.36719e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 6.85295e+01 1.99579e-04 DD step 34370499 load imb.: force 18.7% Step Time Lambda 34370500 687410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16624e+03 1.21664e+04 2.59996e+01 6.25836e+01 -9.11318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48654e+04 -1.52851e+04 -1.25861e+05 3.15501e+04 -9.43109e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 -8.66004e+01 1.98249e-04 DD step 34370999 load imb.: force 22.1% Step Time Lambda 34371000 687420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13323e+03 1.24273e+04 3.48785e+01 6.30520e+01 -9.10814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51628e+04 -1.52813e+04 -1.25867e+05 3.10594e+04 -9.48077e+04 Temperature Pressure (bar) Constr. rmsd 2.97098e+02 6.48208e+01 1.95955e-04 DD step 34371499 load imb.: force 18.9% Step Time Lambda 34371500 687430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05920e+03 1.21758e+04 3.03868e+01 6.08131e+01 -9.13537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44672e+04 -1.52240e+04 -1.25719e+05 3.18594e+04 -9.38594e+04 Temperature Pressure (bar) Constr. rmsd 3.04751e+02 1.65682e+01 2.05057e-04 DD step 34371999 load imb.: force 18.2% Step Time Lambda 34372000 687440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18953e+03 1.23979e+04 2.55956e+01 5.23588e+01 -9.14322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49718e+04 -1.52633e+04 -1.26002e+05 3.15694e+04 -9.44326e+04 Temperature Pressure (bar) Constr. rmsd 3.01976e+02 1.35476e+01 2.05778e-04 DD step 34372499 load imb.: force 22.5% Step Time Lambda 34372500 687450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96524e+03 1.23094e+04 2.07389e+01 9.27543e+01 -9.10280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55985e+04 -1.53407e+04 -1.26579e+05 3.17386e+04 -9.48404e+04 Temperature Pressure (bar) Constr. rmsd 3.03595e+02 1.01250e-01 1.95003e-04 DD step 34372999 load imb.: force 20.9% Step Time Lambda 34373000 687460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05884e+03 1.20145e+04 2.18874e+01 7.32368e+01 -9.15715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43032e+04 -1.49938e+04 -1.25700e+05 3.14586e+04 -9.42413e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 -4.47775e+01 1.93198e-04 DD step 34373499 load imb.: force 18.6% Step Time Lambda 34373500 687470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98034e+03 1.21941e+04 4.14782e+01 4.94157e+01 -9.07364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44745e+04 -1.51714e+04 -1.25117e+05 3.15400e+04 -9.35769e+04 Temperature Pressure (bar) Constr. rmsd 3.01696e+02 -3.22947e+01 1.86397e-04 DD step 34373999 load imb.: force 18.8% Step Time Lambda 34374000 687480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02726e+03 1.21166e+04 3.22786e+01 7.59022e+01 -9.09350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46147e+04 -1.52550e+04 -1.25553e+05 3.13684e+04 -9.41842e+04 Temperature Pressure (bar) Constr. rmsd 3.00054e+02 1.06357e+02 1.98046e-04 DD step 34374499 load imb.: force 19.2% Step Time Lambda 34374500 687490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22016e+03 1.22465e+04 5.11268e+01 7.35032e+01 -9.10711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44592e+04 -1.53142e+04 -1.25253e+05 3.15802e+04 -9.36730e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 9.08680e+01 1.96267e-04 DD step 34374999 load imb.: force 16.9% Step Time Lambda 34375000 687500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95128e+03 1.21944e+04 4.17380e+01 5.96865e+01 -9.11469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41716e+04 -1.51808e+04 -1.25252e+05 3.18661e+04 -9.33861e+04 Temperature Pressure (bar) Constr. rmsd 3.04815e+02 -5.81524e+01 2.04694e-04 DD step 34375499 load imb.: force 19.6% Step Time Lambda 34375500 687510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89595e+03 1.21841e+04 2.71531e+01 7.34330e+01 -9.08093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45142e+04 -1.52384e+04 -1.25381e+05 3.13688e+04 -9.40125e+04 Temperature Pressure (bar) Constr. rmsd 3.00058e+02 1.26449e+01 1.99761e-04 DD step 34375999 load imb.: force 21.4% Step Time Lambda 34376000 687520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96396e+03 1.21764e+04 2.01985e+01 7.82600e+01 -9.08481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43604e+04 -1.50792e+04 -1.25049e+05 3.17540e+04 -9.32949e+04 Temperature Pressure (bar) Constr. rmsd 3.03743e+02 -1.83175e+01 2.02697e-04 DD step 34376499 load imb.: force 20.6% Step Time Lambda 34376500 687530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03546e+03 1.21278e+04 3.81281e+01 7.62058e+01 -9.12304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47584e+04 -1.51630e+04 -1.25874e+05 3.11483e+04 -9.47260e+04 Temperature Pressure (bar) Constr. rmsd 2.97948e+02 6.14212e+01 1.86212e-04 DD step 34376999 load imb.: force 17.4% Step Time Lambda 34377000 687540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11336e+03 1.22948e+04 3.53757e+01 7.63005e+01 -9.15781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42804e+04 -1.52071e+04 -1.25546e+05 3.14216e+04 -9.41242e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 -2.71118e+01 2.13507e-04 DD step 34377499 load imb.: force 22.6% Step Time Lambda 34377500 687550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11366e+03 1.19992e+04 4.02266e+01 4.44534e+01 -9.15383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41090e+04 -1.51662e+04 -1.25616e+05 3.11283e+04 -9.44876e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 1.62236e+00 1.98217e-04 DD step 34377999 load imb.: force 20.9% Step Time Lambda 34378000 687560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26469e+03 1.21743e+04 2.71276e+01 4.90692e+01 -9.07801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49386e+04 -1.53464e+04 -1.25550e+05 3.15726e+04 -9.39773e+04 Temperature Pressure (bar) Constr. rmsd 3.02008e+02 1.94695e+01 1.95073e-04 DD step 34378499 load imb.: force 20.6% Step Time Lambda 34378500 687570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02565e+03 1.23001e+04 3.25336e+01 7.04029e+01 -9.11657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53057e+04 -1.54371e+04 -1.26480e+05 3.13395e+04 -9.51402e+04 Temperature Pressure (bar) Constr. rmsd 2.99778e+02 4.60221e+01 1.89033e-04 DD step 34378999 load imb.: force 24.5% Step Time Lambda 34379000 687580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09152e+03 1.21386e+04 3.24206e+01 5.33164e+01 -9.12272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49469e+04 -1.53111e+04 -1.26169e+05 3.15776e+04 -9.45917e+04 Temperature Pressure (bar) Constr. rmsd 3.02056e+02 -4.13387e+01 1.92166e-04 DD step 34379499 load imb.: force 27.3% Step Time Lambda 34379500 687590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20266e+03 1.22768e+04 2.41183e+01 7.80924e+01 -9.08865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48543e+04 -1.53185e+04 -1.25478e+05 3.13495e+04 -9.41281e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 9.41620e-02 1.98020e-04 DD step 34379999 load imb.: force 21.2% Step Time Lambda 34380000 687600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03092e+03 1.23649e+04 3.97855e+01 5.88856e+01 -9.10759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50108e+04 -1.53644e+04 -1.25957e+05 3.14398e+04 -9.45168e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 -1.08856e+02 1.95397e-04 DD step 34380499 load imb.: force 21.3% Step Time Lambda 34380500 687610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37411e+03 1.24082e+04 3.47321e+01 8.71598e+01 -9.11891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44228e+04 -1.54006e+04 -1.25108e+05 3.18944e+04 -9.32139e+04 Temperature Pressure (bar) Constr. rmsd 3.05085e+02 -4.90306e+01 2.04065e-04 DD step 34380999 load imb.: force 20.2% Step Time Lambda 34381000 687620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01290e+03 1.26145e+04 4.30102e+01 7.90994e+01 -9.14130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57263e+04 -1.54586e+04 -1.26848e+05 3.12425e+04 -9.56058e+04 Temperature Pressure (bar) Constr. rmsd 2.98850e+02 1.74915e+01 2.03444e-04 DD step 34381499 load imb.: force 20.5% Step Time Lambda 34381500 687630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08820e+03 1.23041e+04 4.05792e+01 5.85675e+01 -9.10276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50663e+04 -1.53263e+04 -1.25929e+05 3.08001e+04 -9.51286e+04 Temperature Pressure (bar) Constr. rmsd 2.94618e+02 -3.48528e+01 1.89544e-04 DD step 34381999 load imb.: force 24.9% Step Time Lambda 34382000 687640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90253e+03 1.21627e+04 3.98140e+01 8.55048e+01 -9.06323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51214e+04 -1.51627e+04 -1.25726e+05 3.12247e+04 -9.45012e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 2.71650e+01 1.98472e-04 DD step 34382499 load imb.: force 23.1% Step Time Lambda 34382500 687650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19316e+03 1.20986e+04 1.65446e+01 5.22887e+01 -9.08749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45657e+04 -1.51592e+04 -1.25239e+05 3.12729e+04 -9.39662e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 -2.52749e+01 1.96126e-04 DD step 34382999 load imb.: force 19.4% Step Time Lambda 34383000 687660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25729e+03 1.21911e+04 3.61119e+01 5.74882e+01 -9.12882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41857e+04 -1.50696e+04 -1.25002e+05 3.13939e+04 -9.36076e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 -3.03555e+01 1.99424e-04 DD step 34383499 load imb.: force 24.6% Step Time Lambda 34383500 687670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20556e+03 1.22690e+04 2.77575e+01 5.58868e+01 -9.08925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44757e+04 -1.52383e+04 -1.25048e+05 3.10374e+04 -9.40109e+04 Temperature Pressure (bar) Constr. rmsd 2.96888e+02 7.22436e+01 1.94948e-04 DD step 34383999 load imb.: force 25.2% Step Time Lambda 34384000 687680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93181e+03 1.22678e+04 2.92695e+01 3.84900e+01 -9.06226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50602e+04 -1.53010e+04 -1.25716e+05 3.13344e+04 -9.43820e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 -3.55963e+01 1.98916e-04 DD step 34384499 load imb.: force 20.5% Step Time Lambda 34384500 687690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02184e+03 1.25888e+04 3.27104e+01 5.87063e+01 -9.12802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56852e+04 -1.53872e+04 -1.26651e+05 3.11567e+04 -9.54939e+04 Temperature Pressure (bar) Constr. rmsd 2.98029e+02 7.15733e+01 1.98290e-04 DD step 34384999 load imb.: force 20.3% Step Time Lambda 34385000 687700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94820e+03 1.24010e+04 3.45632e+01 5.66084e+01 -9.11998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46815e+04 -1.52792e+04 -1.25720e+05 3.13442e+04 -9.43760e+04 Temperature Pressure (bar) Constr. rmsd 2.99822e+02 -1.20225e+02 1.89113e-04 DD step 34385499 load imb.: force 22.5% Step Time Lambda 34385500 687710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05942e+03 1.23238e+04 4.17458e+01 7.15965e+01 -9.10042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52858e+04 -1.53952e+04 -1.26189e+05 3.14883e+04 -9.47004e+04 Temperature Pressure (bar) Constr. rmsd 3.01201e+02 2.93156e+00 1.95919e-04 DD step 34385999 load imb.: force 25.5% Step Time Lambda 34386000 687720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03320e+03 1.23402e+04 2.50166e+01 7.59971e+01 -9.09898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48261e+04 -1.52516e+04 -1.25593e+05 3.16958e+04 -9.38972e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 3.57733e+01 2.01541e-04 DD step 34386499 load imb.: force 23.0% Step Time Lambda 34386500 687730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17311e+03 1.23521e+04 3.75691e+01 5.80074e+01 -9.16940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53030e+04 -1.53089e+04 -1.26685e+05 3.10558e+04 -9.56292e+04 Temperature Pressure (bar) Constr. rmsd 2.97064e+02 7.02200e+01 1.96632e-04 DD step 34386999 load imb.: force 22.5% Step Time Lambda 34387000 687740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96055e+03 1.22667e+04 3.85791e+01 6.85592e+01 -9.15655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52655e+04 -1.53010e+04 -1.26798e+05 3.14977e+04 -9.52999e+04 Temperature Pressure (bar) Constr. rmsd 3.01291e+02 -6.04204e+01 1.94853e-04 DD step 34387499 load imb.: force 21.8% Step Time Lambda 34387500 687750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99970e+03 1.22284e+04 2.97261e+01 5.43200e+01 -9.09889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45932e+04 -1.51865e+04 -1.25457e+05 3.15784e+04 -9.38781e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 -7.90806e+01 1.99551e-04 DD step 34387999 load imb.: force 21.7% Step Time Lambda 34388000 687760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09904e+03 1.22962e+04 3.10659e+01 6.25809e+01 -9.12324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46886e+04 -1.51018e+04 -1.25534e+05 3.10799e+04 -9.44540e+04 Temperature Pressure (bar) Constr. rmsd 2.97295e+02 -2.78204e+01 1.93138e-04 DD step 34388499 load imb.: force 20.1% Step Time Lambda 34388500 687770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92718e+03 1.21689e+04 3.10146e+01 7.59439e+01 -9.08427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44334e+04 -1.52326e+04 -1.25306e+05 3.15554e+04 -9.37502e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 -2.86657e+01 1.92866e-04 DD step 34388999 load imb.: force 26.2% Step Time Lambda 34389000 687780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97904e+03 1.20789e+04 5.16885e+01 6.20322e+01 -9.10252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44322e+04 -1.52259e+04 -1.25512e+05 3.11368e+04 -9.43749e+04 Temperature Pressure (bar) Constr. rmsd 2.97839e+02 5.63647e+01 2.04881e-04 DD step 34389499 load imb.: force 19.2% Step Time Lambda 34389500 687790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94978e+03 1.24212e+04 2.84073e+01 6.75711e+01 -9.12077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46411e+04 -1.53808e+04 -1.25763e+05 3.11810e+04 -9.45816e+04 Temperature Pressure (bar) Constr. rmsd 2.98261e+02 -7.45390e+01 2.02909e-04 DD step 34389999 load imb.: force 27.0% Step Time Lambda 34390000 687800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07591e+03 1.22097e+04 1.87965e+01 7.82404e+01 -9.06961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49217e+04 -1.52109e+04 -1.25446e+05 3.08240e+04 -9.46221e+04 Temperature Pressure (bar) Constr. rmsd 2.94847e+02 1.30610e+01 1.91415e-04 DD step 34390499 load imb.: force 22.1% Step Time Lambda 34390500 687810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07086e+03 1.22072e+04 2.56943e+01 8.17930e+01 -9.11878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49468e+04 -1.52356e+04 -1.25985e+05 3.15567e+04 -9.44280e+04 Temperature Pressure (bar) Constr. rmsd 3.01855e+02 8.92544e+01 1.93403e-04 DD step 34390999 load imb.: force 24.7% Step Time Lambda 34391000 687820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85157e+03 1.22388e+04 2.40713e+01 7.19045e+01 -9.06906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47455e+04 -1.50507e+04 -1.25300e+05 3.13168e+04 -9.39836e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 -5.81101e+00 1.97628e-04 DD step 34391499 load imb.: force 24.3% Step Time Lambda 34391500 687830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02422e+03 1.24925e+04 4.23396e+01 5.65290e+01 -9.14006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49087e+04 -1.54439e+04 -1.26138e+05 3.17666e+04 -9.43710e+04 Temperature Pressure (bar) Constr. rmsd 3.03863e+02 -3.44185e+01 1.95627e-04 DD step 34391999 load imb.: force 19.1% Step Time Lambda 34392000 687840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02441e+03 1.22249e+04 3.33103e+01 4.93065e+01 -9.11939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50132e+04 -1.52480e+04 -1.26123e+05 3.16553e+04 -9.44678e+04 Temperature Pressure (bar) Constr. rmsd 3.02798e+02 5.41472e+01 1.96789e-04 DD step 34392499 load imb.: force 20.3% Step Time Lambda 34392500 687850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10229e+03 1.25264e+04 4.18922e+01 5.11595e+01 -9.15884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55821e+04 -1.53252e+04 -1.26774e+05 3.14705e+04 -9.53035e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 -2.44641e+01 1.93275e-04 DD step 34392999 load imb.: force 24.4% Step Time Lambda 34393000 687860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09612e+03 1.20280e+04 4.01612e+01 5.04300e+01 -9.11444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44733e+04 -1.51622e+04 -1.25565e+05 3.12763e+04 -9.42888e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 -1.00223e+02 1.89635e-04 DD step 34393499 load imb.: force 21.2% Step Time Lambda 34393500 687870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09091e+03 1.20903e+04 3.76299e+01 6.07743e+01 -9.09171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44778e+04 -1.53157e+04 -1.25431e+05 3.12990e+04 -9.41320e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 -9.42929e+00 1.94900e-04 DD step 34393999 load imb.: force 21.4% Step Time Lambda 34394000 687880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98837e+03 1.23767e+04 2.82336e+01 5.15531e+01 -9.12127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49659e+04 -1.53005e+04 -1.26034e+05 3.09579e+04 -9.50764e+04 Temperature Pressure (bar) Constr. rmsd 2.96127e+02 4.39065e+01 1.95073e-04 DD step 34394499 load imb.: force 20.3% Step Time Lambda 34394500 687890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11480e+03 1.21656e+04 3.96097e+01 4.69993e+01 -9.06917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43763e+04 -1.52056e+04 -1.24907e+05 3.16353e+04 -9.32713e+04 Temperature Pressure (bar) Constr. rmsd 3.02607e+02 4.04671e+00 1.93774e-04 DD step 34394999 load imb.: force 26.6% Step Time Lambda 34395000 687900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91815e+03 1.24776e+04 2.89961e+01 6.43151e+01 -9.06241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51708e+04 -1.54149e+04 -1.25721e+05 3.15564e+04 -9.41643e+04 Temperature Pressure (bar) Constr. rmsd 3.01852e+02 5.30198e+01 2.05741e-04 DD step 34395499 load imb.: force 21.5% Step Time Lambda 34395500 687910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90267e+03 1.22043e+04 1.71270e+01 4.58699e+01 -9.15241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47332e+04 -1.52356e+04 -1.26323e+05 3.11907e+04 -9.51322e+04 Temperature Pressure (bar) Constr. rmsd 2.98354e+02 -3.42687e+01 2.02780e-04 DD step 34395999 load imb.: force 19.3% Step Time Lambda 34396000 687920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07122e+03 1.23063e+04 3.22192e+01 3.91116e+01 -9.13106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50771e+04 -1.53444e+04 -1.26283e+05 3.12009e+04 -9.50823e+04 Temperature Pressure (bar) Constr. rmsd 2.98452e+02 5.52306e+01 1.95593e-04 DD step 34396499 load imb.: force 21.4% Step Time Lambda 34396500 687930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98595e+03 1.21876e+04 4.02949e+01 6.97132e+01 -9.10251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48361e+04 -1.51768e+04 -1.25754e+05 3.08449e+04 -9.49096e+04 Temperature Pressure (bar) Constr. rmsd 2.95046e+02 5.38408e+01 1.96278e-04 DD step 34396999 load imb.: force 22.3% Step Time Lambda 34397000 687940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23953e+03 1.24158e+04 3.35606e+01 5.31578e+01 -9.14627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46624e+04 -1.53510e+04 -1.25734e+05 3.12868e+04 -9.44474e+04 Temperature Pressure (bar) Constr. rmsd 2.99273e+02 -4.89099e+01 1.93635e-04 DD step 34397499 load imb.: force 23.9% Step Time Lambda 34397500 687950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15664e+03 1.23458e+04 4.04267e+01 6.28580e+01 -9.13890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45193e+04 -1.52913e+04 -1.25594e+05 3.10547e+04 -9.45392e+04 Temperature Pressure (bar) Constr. rmsd 2.97054e+02 -2.17147e+01 1.89761e-04 DD step 34397999 load imb.: force 19.7% Step Time Lambda 34398000 687960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97776e+03 1.22201e+04 4.09859e+01 6.36793e+01 -9.15324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54430e+04 -1.52382e+04 -1.26911e+05 3.14206e+04 -9.54905e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 -4.60440e+01 1.91460e-04 DD step 34398499 load imb.: force 21.2% Step Time Lambda 34398500 687970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95785e+03 1.22396e+04 3.05594e+01 9.51213e+01 -9.13671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48881e+04 -1.50663e+04 -1.25998e+05 3.14738e+04 -9.45245e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 4.46536e+01 1.92293e-04 DD step 34398999 load imb.: force 24.8% Step Time Lambda 34399000 687980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00245e+03 1.22844e+04 3.40993e+01 4.94103e+01 -9.14405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44332e+04 -1.51924e+04 -1.25696e+05 3.15301e+04 -9.41657e+04 Temperature Pressure (bar) Constr. rmsd 3.01600e+02 -9.90706e+00 2.02983e-04 DD step 34399499 load imb.: force 20.8% Step Time Lambda 34399500 687990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10830e+03 1.23178e+04 1.93502e+01 6.67609e+01 -9.16781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50544e+04 -1.53075e+04 -1.26528e+05 3.14203e+04 -9.51074e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 2.39697e+01 2.04155e-04 DD step 34399999 load imb.: force 22.7% Step Time Lambda 34400000 688000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02040e+03 1.24700e+04 3.10076e+01 7.27915e+01 -9.10789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50818e+04 -1.54148e+04 -1.25981e+05 3.13193e+04 -9.46620e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 5.28220e+00 2.04923e-04 DD step 34400499 load imb.: force 22.1% Step Time Lambda 34400500 688010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99805e+03 1.22175e+04 2.30915e+01 5.93518e+01 -9.14956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41845e+04 -1.53053e+04 -1.25687e+05 3.10402e+04 -9.46473e+04 Temperature Pressure (bar) Constr. rmsd 2.96914e+02 -1.34594e+02 1.88032e-04 DD step 34400999 load imb.: force 17.7% Step Time Lambda 34401000 688020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09778e+03 1.25746e+04 3.20422e+01 8.11846e+01 -9.16819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53093e+04 -1.53459e+04 -1.26551e+05 3.12246e+04 -9.53269e+04 Temperature Pressure (bar) Constr. rmsd 2.98679e+02 8.22669e+01 2.00954e-04 DD step 34401499 load imb.: force 24.9% Step Time Lambda 34401500 688030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12146e+03 1.21678e+04 2.90914e+01 7.84896e+01 -9.16779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39604e+04 -1.50812e+04 -1.25323e+05 3.12935e+04 -9.40291e+04 Temperature Pressure (bar) Constr. rmsd 2.99337e+02 -5.12901e+01 1.97657e-04 DD step 34401999 load imb.: force 22.7% Step Time Lambda 34402000 688040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11020e+03 1.21341e+04 3.57122e+01 4.73856e+01 -9.11166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54115e+04 -1.53441e+04 -1.26545e+05 3.16630e+04 -9.48819e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 -2.25351e+01 1.96251e-04 DD step 34402499 load imb.: force 18.7% Step Time Lambda 34402500 688050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93944e+03 1.21584e+04 2.10479e+01 6.71790e+01 -9.14158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42886e+04 -1.52203e+04 -1.25739e+05 3.12215e+04 -9.45172e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 -4.12245e+01 2.00359e-04 DD step 34402999 load imb.: force 23.4% Step Time Lambda 34403000 688060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13359e+03 1.23896e+04 4.01532e+01 4.70914e+01 -9.09331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52556e+04 -1.53806e+04 -1.25959e+05 3.09683e+04 -9.49906e+04 Temperature Pressure (bar) Constr. rmsd 2.96227e+02 -4.53798e+01 1.94164e-04 DD step 34403499 load imb.: force 19.7% Step Time Lambda 34403500 688070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19797e+03 1.24277e+04 4.39708e+01 7.10626e+01 -9.06172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56048e+04 -1.54691e+04 -1.25950e+05 3.13362e+04 -9.46142e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 -4.62344e+01 2.03040e-04 DD step 34403999 load imb.: force 20.0% Step Time Lambda 34404000 688080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87647e+03 1.23923e+04 3.31565e+01 4.04238e+01 -9.13970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53460e+04 -1.54009e+04 -1.26802e+05 3.13880e+04 -9.54135e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 7.38576e+01 2.03528e-04 DD step 34404499 load imb.: force 22.7% Step Time Lambda 34404500 688090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21081e+03 1.23098e+04 4.18411e+01 4.98775e+01 -9.23125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44977e+04 -1.52855e+04 -1.26483e+05 3.09713e+04 -9.55120e+04 Temperature Pressure (bar) Constr. rmsd 2.96256e+02 5.25350e+01 1.89724e-04 DD step 34404999 load imb.: force 25.1% Step Time Lambda 34405000 688100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82038e+03 1.23340e+04 4.10189e+01 6.48939e+01 -9.12609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48375e+04 -1.53419e+04 -1.26180e+05 3.15055e+04 -9.46745e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 -5.28962e+01 1.87691e-04 DD step 34405499 load imb.: force 22.2% Step Time Lambda 34405500 688110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06227e+03 1.21515e+04 3.06974e+01 5.71826e+01 -9.09244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51941e+04 -1.51677e+04 -1.25984e+05 3.13656e+04 -9.46188e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 -4.81280e+01 1.94967e-04 DD step 34405999 load imb.: force 20.4% Step Time Lambda 34406000 688120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94349e+03 1.22727e+04 3.09419e+01 6.19888e+01 -9.12713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46684e+04 -1.52641e+04 -1.25895e+05 3.14915e+04 -9.44031e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 -2.10098e-01 1.96753e-04 DD step 34406499 load imb.: force 21.4% Step Time Lambda 34406500 688130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09841e+03 1.21425e+04 3.32694e+01 4.17364e+01 -9.13373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50445e+04 -1.52410e+04 -1.26307e+05 3.12094e+04 -9.50974e+04 Temperature Pressure (bar) Constr. rmsd 2.98534e+02 -8.01663e+01 1.89131e-04 DD step 34406999 load imb.: force 22.8% Step Time Lambda 34407000 688140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15607e+03 1.23681e+04 2.39023e+01 6.02604e+01 -9.08245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53805e+04 -1.53396e+04 -1.25936e+05 3.14768e+04 -9.44594e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 1.25266e+01 1.85860e-04 DD step 34407499 load imb.: force 23.4% Step Time Lambda 34407500 688150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01181e+03 1.22761e+04 3.85744e+01 5.88569e+01 -9.12989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46384e+04 -1.52373e+04 -1.25789e+05 3.13438e+04 -9.44455e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 -9.44039e+01 1.85740e-04 DD step 34407999 load imb.: force 21.3% Step Time Lambda 34408000 688160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23013e+03 1.24515e+04 4.15448e+01 5.86623e+01 -9.11454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53851e+04 -1.53336e+04 -1.26082e+05 3.16699e+04 -9.44125e+04 Temperature Pressure (bar) Constr. rmsd 3.02938e+02 9.62605e+00 1.98794e-04 DD step 34408499 load imb.: force 21.5% Step Time Lambda 34408500 688170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23075e+03 1.23359e+04 3.89479e+01 6.47731e+01 -9.09920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52352e+04 -1.52409e+04 -1.25798e+05 3.15835e+04 -9.42142e+04 Temperature Pressure (bar) Constr. rmsd 3.02111e+02 2.71828e+01 1.90225e-04 DD step 34408999 load imb.: force 23.3% Step Time Lambda 34409000 688180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85087e+03 1.23106e+04 5.37833e+01 3.51814e+01 -9.17751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47106e+04 -1.50990e+04 -1.26334e+05 3.12789e+04 -9.50554e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 1.94870e+01 2.01415e-04 DD step 34409499 load imb.: force 22.4% Step Time Lambda 34409500 688190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02635e+03 1.23831e+04 2.22094e+01 5.86922e+01 -9.15245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47769e+04 -1.52889e+04 -1.26100e+05 3.15156e+04 -9.45843e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 -4.72846e+01 1.95332e-04 DD step 34409999 load imb.: force 28.5% Step Time Lambda 34410000 688200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08825e+03 1.21971e+04 2.07244e+01 7.64391e+01 -9.13227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45030e+04 -1.51825e+04 -1.25626e+05 3.16394e+04 -9.39863e+04 Temperature Pressure (bar) Constr. rmsd 3.02646e+02 7.63121e+01 1.95472e-04 DD step 34410499 load imb.: force 20.7% Step Time Lambda 34410500 688210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12734e+03 1.22264e+04 2.45380e+01 4.93925e+01 -9.13797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49212e+04 -1.52137e+04 -1.26087e+05 3.12255e+04 -9.48615e+04 Temperature Pressure (bar) Constr. rmsd 2.98687e+02 -4.36564e+01 1.87264e-04 DD step 34410999 load imb.: force 20.4% Step Time Lambda 34411000 688220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12858e+03 1.22958e+04 3.21000e+01 5.23484e+01 -9.11398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52336e+04 -1.52131e+04 -1.26078e+05 3.14757e+04 -9.46019e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 7.51084e+00 1.93991e-04 DD step 34411499 load imb.: force 19.7% Step Time Lambda 34411500 688230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12643e+03 1.24041e+04 2.14303e+01 5.14906e+01 -9.13789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52066e+04 -1.52565e+04 -1.26239e+05 3.13012e+04 -9.49375e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 -5.41412e+01 1.93679e-04 DD step 34411999 load imb.: force 21.1% Step Time Lambda 34412000 688240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89950e+03 1.23992e+04 2.57765e+01 7.37094e+01 -9.13783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48555e+04 -1.53097e+04 -1.26145e+05 3.14772e+04 -9.46681e+04 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 -1.34976e+01 1.97320e-04 DD step 34412499 load imb.: force 19.7% Step Time Lambda 34412500 688250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08956e+03 1.23680e+04 1.92597e+01 4.45867e+01 -9.12547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50090e+04 -1.52322e+04 -1.25974e+05 3.12132e+04 -9.47612e+04 Temperature Pressure (bar) Constr. rmsd 2.98570e+02 5.69205e+01 1.97438e-04 DD step 34412999 load imb.: force 18.9% Step Time Lambda 34413000 688260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35547e+03 1.20325e+04 3.45541e+01 5.74353e+01 -9.07491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46732e+04 -1.51995e+04 -1.25142e+05 3.19102e+04 -9.32316e+04 Temperature Pressure (bar) Constr. rmsd 3.05237e+02 -8.56856e+01 2.08358e-04 DD step 34413499 load imb.: force 22.3% Step Time Lambda 34413500 688270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98538e+03 1.22763e+04 1.93914e+01 6.03152e+01 -9.13893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49506e+04 -1.52915e+04 -1.26290e+05 3.11698e+04 -9.51202e+04 Temperature Pressure (bar) Constr. rmsd 2.98154e+02 -4.51679e+01 1.97521e-04 DD step 34413999 load imb.: force 22.9% Step Time Lambda 34414000 688280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90404e+03 1.23233e+04 3.36689e+01 7.37741e+01 -9.09370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50476e+04 -1.52383e+04 -1.25888e+05 3.14294e+04 -9.44587e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 1.93437e+01 1.95707e-04 DD step 34414499 load imb.: force 19.9% Step Time Lambda 34414500 688290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08814e+03 1.20639e+04 1.58155e+01 6.98978e+01 -9.20740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39896e+04 -1.50140e+04 -1.25840e+05 3.13195e+04 -9.45203e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 -4.15792e+01 1.93295e-04 DD step 34414999 load imb.: force 18.7% Step Time Lambda 34415000 688300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03145e+03 1.21151e+04 1.72053e+01 4.17434e+01 -9.13279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44114e+04 -1.52073e+04 -1.25741e+05 3.16589e+04 -9.40822e+04 Temperature Pressure (bar) Constr. rmsd 3.02833e+02 8.40519e+01 2.06079e-04 DD step 34415499 load imb.: force 18.9% Step Time Lambda 34415500 688310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11949e+03 1.23815e+04 3.01137e+01 6.19371e+01 -9.05511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53401e+04 -1.52518e+04 -1.25550e+05 3.09781e+04 -9.45720e+04 Temperature Pressure (bar) Constr. rmsd 2.96321e+02 1.08216e+00 1.94447e-04 DD step 34415999 load imb.: force 23.1% Step Time Lambda 34416000 688320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15819e+03 1.23256e+04 2.11449e+01 6.01862e+01 -9.14366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50742e+04 -1.53757e+04 -1.26321e+05 3.13797e+04 -9.49416e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 -2.80322e+01 2.15584e-04 DD step 34416499 load imb.: force 21.0% Step Time Lambda 34416500 688330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10944e+03 1.20806e+04 3.37720e+01 6.94529e+01 -9.13445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44352e+04 -1.53530e+04 -1.25839e+05 3.08686e+04 -9.49708e+04 Temperature Pressure (bar) Constr. rmsd 2.95273e+02 1.02963e+01 1.87776e-04 DD step 34416999 load imb.: force 20.5% Step Time Lambda 34417000 688340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08773e+03 1.21849e+04 1.97234e+01 6.35129e+01 -9.08676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46875e+04 -1.52026e+04 -1.25402e+05 3.18742e+04 -9.35277e+04 Temperature Pressure (bar) Constr. rmsd 3.04892e+02 -4.80911e+00 1.96069e-04 DD step 34417499 load imb.: force 27.9% Step Time Lambda 34417500 688350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05428e+03 1.25025e+04 4.14434e+01 6.24924e+01 -9.13899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47564e+04 -1.51879e+04 -1.25674e+05 3.14641e+04 -9.42095e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 2.78629e+01 2.11752e-04 DD step 34417999 load imb.: force 24.0% Step Time Lambda 34418000 688360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08486e+03 1.21206e+04 2.36277e+01 8.68732e+01 -9.02884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43786e+04 -1.51804e+04 -1.24531e+05 3.16336e+04 -9.28976e+04 Temperature Pressure (bar) Constr. rmsd 3.02591e+02 -4.11755e+01 1.89471e-04 DD step 34418499 load imb.: force 24.1% Step Time Lambda 34418500 688370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87505e+03 1.24521e+04 4.53451e+01 5.49349e+01 -9.10878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49548e+04 -1.52984e+04 -1.25914e+05 3.11429e+04 -9.47706e+04 Temperature Pressure (bar) Constr. rmsd 2.97897e+02 3.70526e+01 1.96214e-04 DD step 34418999 load imb.: force 22.5% Step Time Lambda 34419000 688380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88826e+03 1.22187e+04 1.83575e+01 6.50617e+01 -9.11801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48969e+04 -1.51412e+04 -1.26028e+05 3.12924e+04 -9.47354e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 1.93043e+01 2.02749e-04 DD step 34419499 load imb.: force 18.1% Step Time Lambda 34419500 688390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19877e+03 1.24097e+04 3.00363e+01 1.03208e+02 -9.15080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47142e+04 -1.52508e+04 -1.25731e+05 3.17071e+04 -9.40242e+04 Temperature Pressure (bar) Constr. rmsd 3.03294e+02 -9.83921e-01 1.90100e-04 DD step 34419999 load imb.: force 22.0% Step Time Lambda 34420000 688400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97952e+03 1.23090e+04 3.75170e+01 5.68443e+01 -9.11135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49976e+04 -1.52936e+04 -1.26022e+05 3.16159e+04 -9.44060e+04 Temperature Pressure (bar) Constr. rmsd 3.02422e+02 3.35886e+01 1.95611e-04 DD step 34420499 load imb.: force 17.7% Step Time Lambda 34420500 688410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16131e+03 1.23537e+04 3.73961e+01 8.14923e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50844e+04 -1.52828e+04 -1.25810e+05 3.14890e+04 -9.43206e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 1.04060e+02 2.07252e-04 DD step 34420999 load imb.: force 22.2% Step Time Lambda 34421000 688420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02216e+03 1.22296e+04 3.16922e+01 7.01861e+01 -9.06413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52911e+04 -1.52265e+04 -1.25805e+05 3.18644e+04 -9.39408e+04 Temperature Pressure (bar) Constr. rmsd 3.04799e+02 7.37941e+01 1.96766e-04 DD step 34421499 load imb.: force 21.6% Step Time Lambda 34421500 688430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26770e+03 1.22494e+04 1.82914e+01 4.95330e+01 -9.17301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52209e+04 -1.53766e+04 -1.26743e+05 3.11097e+04 -9.56330e+04 Temperature Pressure (bar) Constr. rmsd 2.97580e+02 4.55197e+01 1.91321e-04 DD step 34421999 load imb.: force 23.5% Step Time Lambda 34422000 688440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40081e+03 1.21579e+04 1.12649e+01 5.14794e+01 -9.12713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40883e+04 -1.50901e+04 -1.24828e+05 3.05884e+04 -9.42399e+04 Temperature Pressure (bar) Constr. rmsd 2.92593e+02 -2.40242e+01 1.86212e-04 DD step 34422499 load imb.: force 25.4% Step Time Lambda 34422500 688450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07538e+03 1.21702e+04 2.70494e+01 4.18842e+01 -9.09781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46769e+04 -1.51584e+04 -1.25499e+05 3.13976e+04 -9.41013e+04 Temperature Pressure (bar) Constr. rmsd 3.00334e+02 6.89020e+01 1.92363e-04 DD step 34422999 load imb.: force 22.4% Step Time Lambda 34423000 688460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03523e+03 1.21838e+04 1.14910e+01 4.84789e+01 -9.11046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47955e+04 -1.52135e+04 -1.25835e+05 3.14900e+04 -9.43446e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 -4.93508e+00 1.91345e-04 DD step 34423499 load imb.: force 19.5% Step Time Lambda 34423500 688470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03813e+03 1.20364e+04 2.74969e+01 4.30109e+01 -9.16424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42640e+04 -1.49971e+04 -1.25759e+05 3.15541e+04 -9.42044e+04 Temperature Pressure (bar) Constr. rmsd 3.01831e+02 3.69380e+01 2.01744e-04 DD step 34423999 load imb.: force 19.6% Step Time Lambda 34424000 688480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13137e+03 1.20156e+04 2.46552e+01 4.96679e+01 -9.16566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41592e+04 -1.51578e+04 -1.25752e+05 3.13481e+04 -9.44043e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 3.21209e+01 1.96838e-04 DD step 34424499 load imb.: force 24.9% Step Time Lambda 34424500 688490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08505e+03 1.21503e+04 2.89310e+01 5.81588e+01 -9.12064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52942e+04 -1.51808e+04 -1.26359e+05 3.05973e+04 -9.57616e+04 Temperature Pressure (bar) Constr. rmsd 2.92678e+02 1.97529e+01 1.91627e-04 DD step 34424999 load imb.: force 22.7% Step Time Lambda 34425000 688500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13877e+03 1.21761e+04 2.09981e+01 5.65411e+01 -9.15685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47533e+04 -1.52747e+04 -1.26204e+05 3.13966e+04 -9.48076e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 -3.22407e+01 1.98073e-04 DD step 34425499 load imb.: force 18.6% Step Time Lambda 34425500 688510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90779e+03 1.23504e+04 3.67158e+01 6.60053e+01 -9.14240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53719e+04 -1.53138e+04 -1.26749e+05 3.10375e+04 -9.57113e+04 Temperature Pressure (bar) Constr. rmsd 2.96889e+02 3.16382e+01 2.03878e-04 DD step 34425999 load imb.: force 20.0% Step Time Lambda 34426000 688520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18730e+03 1.22204e+04 2.95029e+01 4.69349e+01 -9.15961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49528e+04 -1.53158e+04 -1.26381e+05 3.14114e+04 -9.49691e+04 Temperature Pressure (bar) Constr. rmsd 3.00466e+02 -4.56000e+01 1.90338e-04 DD step 34426499 load imb.: force 18.6% Step Time Lambda 34426500 688530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09956e+03 1.21756e+04 2.89632e+01 7.61007e+01 -9.18189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44098e+04 -1.52421e+04 -1.26090e+05 3.15995e+04 -9.44910e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 -5.85177e+01 1.87048e-04 DD step 34426999 load imb.: force 20.2% Step Time Lambda 34427000 688540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11482e+03 1.22690e+04 2.49345e+01 6.36054e+01 -9.17572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48206e+04 -1.53346e+04 -1.26440e+05 3.11954e+04 -9.52447e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 -8.49401e+01 1.88985e-04 DD step 34427499 load imb.: force 24.2% Step Time Lambda 34427500 688550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00279e+03 1.22685e+04 2.07864e+01 8.41802e+01 -9.11962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50926e+04 -1.51739e+04 -1.26086e+05 3.16054e+04 -9.44811e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 1.30754e+01 1.95346e-04 DD step 34427999 load imb.: force 21.7% Step Time Lambda 34428000 688560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00609e+03 1.25246e+04 1.87029e+01 6.38511e+01 -9.11047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55447e+04 -1.54282e+04 -1.26464e+05 3.13839e+04 -9.50805e+04 Temperature Pressure (bar) Constr. rmsd 3.00203e+02 7.21366e+01 2.09971e-04 DD step 34428499 load imb.: force 19.2% Step Time Lambda 34428500 688570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97511e+03 1.24418e+04 2.72582e+01 7.26194e+01 -9.09931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46387e+04 -1.51839e+04 -1.25299e+05 3.12986e+04 -9.40002e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 2.30431e+01 1.95474e-04 DD step 34428999 load imb.: force 22.4% Step Time Lambda 34429000 688580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93164e+03 1.21927e+04 2.36993e+01 5.71340e+01 -9.06126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47464e+04 -1.51543e+04 -1.25308e+05 3.11896e+04 -9.41187e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 2.19853e+01 1.88888e-04 DD step 34429499 load imb.: force 20.9% Step Time Lambda 34429500 688590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06777e+03 1.23265e+04 3.29540e+01 4.93699e+01 -9.11685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48471e+04 -1.52038e+04 -1.25743e+05 3.12338e+04 -9.45089e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 -4.27017e+01 1.91224e-04 DD step 34429999 load imb.: force 20.1% Step Time Lambda 34430000 688600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11435e+03 1.22255e+04 1.75230e+01 6.30789e+01 -9.14752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47283e+04 -1.52573e+04 -1.26040e+05 3.12565e+04 -9.47839e+04 Temperature Pressure (bar) Constr. rmsd 2.98984e+02 5.21601e+01 1.97592e-04 DD step 34430499 load imb.: force 20.8% Step Time Lambda 34430500 688610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08080e+03 1.22560e+04 3.70507e+01 6.88125e+01 -9.11483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48416e+04 -1.52960e+04 -1.25843e+05 3.15603e+04 -9.42829e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 -3.90573e+01 2.09431e-04 DD step 34430999 load imb.: force 20.3% Step Time Lambda 34431000 688620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06773e+03 1.21101e+04 3.76173e+01 5.57709e+01 -9.09250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45262e+04 -1.52179e+04 -1.25398e+05 3.07607e+04 -9.46372e+04 Temperature Pressure (bar) Constr. rmsd 2.94241e+02 4.53095e+00 1.85546e-04 DD step 34431499 load imb.: force 17.8% Step Time Lambda 34431500 688630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01984e+03 1.23626e+04 3.21346e+01 5.13523e+01 -9.19331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49532e+04 -1.53008e+04 -1.26721e+05 3.11762e+04 -9.55450e+04 Temperature Pressure (bar) Constr. rmsd 2.98216e+02 -9.67625e+00 2.04000e-04 DD step 34431999 load imb.: force 22.6% Step Time Lambda 34432000 688640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91263e+03 1.21702e+04 1.77285e+01 7.16120e+01 -9.07984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49936e+04 -1.52131e+04 -1.25833e+05 3.19452e+04 -9.38878e+04 Temperature Pressure (bar) Constr. rmsd 3.05572e+02 2.56884e+01 2.01695e-04 DD step 34432499 load imb.: force 23.2% Step Time Lambda 34432500 688650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01835e+03 1.21578e+04 2.44902e+01 7.02530e+01 -9.13915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47519e+04 -1.53135e+04 -1.26186e+05 3.12828e+04 -9.49033e+04 Temperature Pressure (bar) Constr. rmsd 2.99235e+02 -1.34622e+01 2.00676e-04 DD step 34432999 load imb.: force 17.7% Step Time Lambda 34433000 688660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06333e+03 1.21473e+04 3.95975e+01 4.31510e+01 -9.10441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47081e+04 -1.51168e+04 -1.25576e+05 3.11294e+04 -9.44462e+04 Temperature Pressure (bar) Constr. rmsd 2.97768e+02 -4.39471e+01 1.90726e-04 DD step 34433499 load imb.: force 21.4% Step Time Lambda 34433500 688670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13205e+03 1.22976e+04 2.20867e+01 5.98290e+01 -9.11644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48503e+04 -1.53614e+04 -1.25865e+05 3.12248e+04 -9.46397e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 7.60327e+00 1.97962e-04 DD step 34433999 load imb.: force 22.5% Step Time Lambda 34434000 688680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10740e+03 1.22412e+04 1.86763e+01 6.92836e+01 -9.09654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48918e+04 -1.53350e+04 -1.25756e+05 3.15479e+04 -9.42076e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 3.97115e+01 2.01417e-04 DD step 34434499 load imb.: force 18.2% Step Time Lambda 34434500 688690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14277e+03 1.24968e+04 2.82366e+01 7.10412e+01 -9.13034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56073e+04 -1.54171e+04 -1.26589e+05 3.09297e+04 -9.56592e+04 Temperature Pressure (bar) Constr. rmsd 2.95858e+02 7.43024e+01 1.94263e-04 DD step 34434999 load imb.: force 18.5% Step Time Lambda 34435000 688700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22377e+03 1.22043e+04 3.87937e+01 5.59541e+01 -9.15055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43385e+04 -1.52663e+04 -1.25587e+05 3.18098e+04 -9.37776e+04 Temperature Pressure (bar) Constr. rmsd 3.04277e+02 1.42403e+00 2.01409e-04 DD step 34435499 load imb.: force 24.7% Step Time Lambda 34435500 688710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98055e+03 1.22832e+04 4.52939e+01 5.71320e+01 -9.08693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50077e+04 -1.52661e+04 -1.25777e+05 3.11700e+04 -9.46070e+04 Temperature Pressure (bar) Constr. rmsd 2.98156e+02 -2.78577e+01 1.92174e-04 DD step 34435999 load imb.: force 20.3% Step Time Lambda 34436000 688720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33777e+03 1.20490e+04 4.12568e+01 4.82758e+01 -9.13887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42972e+04 -1.52825e+04 -1.25492e+05 3.14150e+04 -9.40771e+04 Temperature Pressure (bar) Constr. rmsd 3.00500e+02 -4.23614e+01 1.97199e-04 DD step 34436499 load imb.: force 17.9% Step Time Lambda 34436500 688730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97094e+03 1.24094e+04 3.13275e+01 5.98297e+01 -9.17326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48106e+04 -1.52405e+04 -1.26312e+05 3.18457e+04 -9.44666e+04 Temperature Pressure (bar) Constr. rmsd 3.04619e+02 1.42100e+01 2.04704e-04 DD step 34436999 load imb.: force 19.4% Step Time Lambda 34437000 688740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02546e+03 1.21103e+04 2.98946e+01 5.46993e+01 -9.09535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52085e+04 -1.51192e+04 -1.26061e+05 3.13599e+04 -9.47009e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 7.46579e+00 1.98712e-04 DD step 34437499 load imb.: force 20.4% Step Time Lambda 34437500 688750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84269e+03 1.24047e+04 2.91436e+01 5.52013e+01 -9.14360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50842e+04 -1.52733e+04 -1.26462e+05 3.14754e+04 -9.49864e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 3.33147e+01 1.94345e-04 DD step 34437999 load imb.: force 21.2% Step Time Lambda 34438000 688760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15793e+03 1.20906e+04 3.50135e+01 4.93376e+01 -9.12253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49971e+04 -1.53628e+04 -1.26252e+05 3.10805e+04 -9.51717e+04 Temperature Pressure (bar) Constr. rmsd 2.97300e+02 -1.07461e+01 1.99915e-04 DD step 34438499 load imb.: force 22.7% Step Time Lambda 34438500 688770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12936e+03 1.24064e+04 2.73854e+01 5.08967e+01 -9.08267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51482e+04 -1.52501e+04 -1.25611e+05 3.18932e+04 -9.37179e+04 Temperature Pressure (bar) Constr. rmsd 3.05074e+02 1.01658e+01 2.08725e-04 DD step 34438999 load imb.: force 24.0% Step Time Lambda 34439000 688780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93910e+03 1.21856e+04 2.74848e+01 5.62316e+01 -9.15973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46198e+04 -1.52207e+04 -1.26229e+05 3.09912e+04 -9.52383e+04 Temperature Pressure (bar) Constr. rmsd 2.96446e+02 5.43318e+01 1.94136e-04 DD step 34439499 load imb.: force 18.7% Step Time Lambda 34439500 688790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92501e+03 1.23108e+04 1.92099e+01 7.43801e+01 -9.22030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50548e+04 -1.53523e+04 -1.27281e+05 3.13399e+04 -9.59408e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 -7.20858e+01 2.05240e-04 DD step 34439999 load imb.: force 23.5% Step Time Lambda 34440000 688800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97827e+03 1.21367e+04 3.59136e+01 7.38313e+01 -9.10427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53098e+04 -1.51616e+04 -1.26289e+05 3.14683e+04 -9.48211e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 -6.34534e+01 1.93932e-04 DD step 34440499 load imb.: force 17.9% Step Time Lambda 34440500 688810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01449e+03 1.22401e+04 2.98184e+01 4.73983e+01 -9.10245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48706e+04 -1.51574e+04 -1.25721e+05 3.10436e+04 -9.46772e+04 Temperature Pressure (bar) Constr. rmsd 2.96947e+02 -4.27941e+01 1.96728e-04 DD step 34440999 load imb.: force 21.2% Step Time Lambda 34441000 688820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11050e+03 1.21898e+04 3.26607e+01 6.65382e+01 -9.17077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39275e+04 -1.52190e+04 -1.25455e+05 3.08353e+04 -9.46193e+04 Temperature Pressure (bar) Constr. rmsd 2.94954e+02 -5.55868e+01 1.90779e-04 DD step 34441499 load imb.: force 19.6% Step Time Lambda 34441500 688830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01081e+03 1.21502e+04 3.08172e+01 8.45272e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45829e+04 -1.52387e+04 -1.25881e+05 3.13386e+04 -9.45428e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 4.82366e+01 2.04955e-04 DD step 34441999 load imb.: force 23.6% Step Time Lambda 34442000 688840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03115e+03 1.24154e+04 3.27337e+01 5.62987e+01 -9.15424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53330e+04 -1.53667e+04 -1.26707e+05 3.13188e+04 -9.53877e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 7.84475e+01 1.95410e-04 DD step 34442499 load imb.: force 19.6% Step Time Lambda 34442500 688850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03205e+03 1.23024e+04 2.31281e+01 6.77253e+01 -9.11486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45869e+04 -1.53186e+04 -1.25629e+05 3.09714e+04 -9.46574e+04 Temperature Pressure (bar) Constr. rmsd 2.96256e+02 -2.98934e+01 1.86146e-04 DD step 34442999 load imb.: force 23.5% Step Time Lambda 34443000 688860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28797e+03 1.22370e+04 2.99319e+01 7.64478e+01 -9.09798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48984e+04 -1.53004e+04 -1.25547e+05 3.15621e+04 -9.39852e+04 Temperature Pressure (bar) Constr. rmsd 3.01907e+02 1.97697e+01 1.95590e-04 DD step 34443499 load imb.: force 21.1% Step Time Lambda 34443500 688870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32375e+03 1.23501e+04 2.67809e+01 4.49581e+01 -9.09658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51472e+04 -1.55014e+04 -1.25869e+05 3.13861e+04 -9.44827e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 -3.51707e+01 1.83554e-04 DD step 34443999 load imb.: force 20.1% Step Time Lambda 34444000 688880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99420e+03 1.22175e+04 2.17083e+01 4.94519e+01 -9.10210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46903e+04 -1.51474e+04 -1.25576e+05 3.16270e+04 -9.39490e+04 Temperature Pressure (bar) Constr. rmsd 3.02528e+02 3.56620e+01 1.84068e-04 DD step 34444499 load imb.: force 20.4% Step Time Lambda 34444500 688890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92788e+03 1.21294e+04 3.42740e+01 6.59180e+01 -9.11802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51949e+04 -1.52247e+04 -1.26442e+05 3.14427e+04 -9.49997e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 6.77577e+01 1.98108e-04 DD step 34444999 load imb.: force 22.2% Step Time Lambda 34445000 688900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11206e+03 1.21331e+04 3.71888e+01 6.87323e+01 -9.11678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48189e+04 -1.51732e+04 -1.25809e+05 3.12510e+04 -9.45579e+04 Temperature Pressure (bar) Constr. rmsd 2.98931e+02 -7.52685e+01 1.91556e-04 DD step 34445499 load imb.: force 21.4% Step Time Lambda 34445500 688910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94842e+03 1.23415e+04 2.38270e+01 5.22627e+01 -9.19217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53186e+04 -1.52628e+04 -1.27137e+05 3.11353e+04 -9.60017e+04 Temperature Pressure (bar) Constr. rmsd 2.97825e+02 3.93938e+01 1.94923e-04 DD step 34445999 load imb.: force 24.8% Step Time Lambda 34446000 688920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08125e+03 1.20810e+04 3.07554e+01 6.67404e+01 -9.10050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50519e+04 -1.51740e+04 -1.25971e+05 3.11830e+04 -9.47880e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 2.80280e+01 2.02276e-04 DD step 34446499 load imb.: force 25.7% Step Time Lambda 34446500 688930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91963e+03 1.22910e+04 1.53162e+01 6.50846e+01 -9.12066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49790e+04 -1.52277e+04 -1.26122e+05 3.14592e+04 -9.46631e+04 Temperature Pressure (bar) Constr. rmsd 3.00922e+02 1.03984e+01 2.06771e-04 DD step 34446999 load imb.: force 21.1% Step Time Lambda 34447000 688940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10106e+03 1.22690e+04 3.15701e+01 5.58505e+01 -9.16431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45820e+04 -1.51452e+04 -1.25913e+05 3.17206e+04 -9.41923e+04 Temperature Pressure (bar) Constr. rmsd 3.03423e+02 -6.93218e+01 1.96847e-04 DD step 34447499 load imb.: force 19.9% Step Time Lambda 34447500 688950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04552e+03 1.21284e+04 3.02824e+01 5.08578e+01 -9.15207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48611e+04 -1.51118e+04 -1.26239e+05 3.14470e+04 -9.47916e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 4.04954e+00 1.98275e-04 DD step 34447999 load imb.: force 19.4% Step Time Lambda 34448000 688960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91935e+03 1.24136e+04 2.56878e+01 5.44806e+01 -9.16589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47065e+04 -1.53509e+04 -1.26303e+05 3.12231e+04 -9.50800e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 -4.87608e+01 1.83763e-04 DD step 34448499 load imb.: force 17.2% Step Time Lambda 34448500 688970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90425e+03 1.22221e+04 3.05322e+01 4.91313e+01 -9.06036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47109e+04 -1.51088e+04 -1.25217e+05 3.16308e+04 -9.35865e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 -3.56307e+00 1.95559e-04 DD step 34448999 load imb.: force 17.5% Step Time Lambda 34449000 688980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15865e+03 1.24032e+04 2.49610e+01 5.35141e+01 -9.08527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52068e+04 -1.54101e+04 -1.25829e+05 3.17129e+04 -9.41162e+04 Temperature Pressure (bar) Constr. rmsd 3.03350e+02 -3.29346e+01 2.06943e-04 DD step 34449499 load imb.: force 17.7% Step Time Lambda 34449500 688990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15189e+03 1.21399e+04 3.06618e+01 5.43709e+01 -9.13009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51934e+04 -1.53073e+04 -1.26425e+05 3.10946e+04 -9.53302e+04 Temperature Pressure (bar) Constr. rmsd 2.97435e+02 -4.33367e+01 1.94425e-04 DD step 34449999 load imb.: force 18.8% Step Time Lambda 34450000 689000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98612e+03 1.22415e+04 3.24577e+01 5.43832e+01 -9.14552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47051e+04 -1.52034e+04 -1.26049e+05 3.09813e+04 -9.50679e+04 Temperature Pressure (bar) Constr. rmsd 2.96351e+02 -4.43167e+01 1.92522e-04 DD step 34450499 load imb.: force 17.7% Step Time Lambda 34450500 689010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04117e+03 1.24362e+04 3.32820e+01 4.66219e+01 -9.12579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51066e+04 -1.52464e+04 -1.26054e+05 3.13525e+04 -9.47011e+04 Temperature Pressure (bar) Constr. rmsd 2.99902e+02 -5.04102e+01 1.89460e-04 DD step 34450999 load imb.: force 23.2% Step Time Lambda 34451000 689020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18805e+03 1.23007e+04 3.29517e+01 5.54305e+01 -9.16149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52618e+04 -1.53624e+04 -1.26662e+05 3.14749e+04 -9.51871e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 -1.25181e+01 2.03861e-04 DD step 34451499 load imb.: force 20.0% Step Time Lambda 34451500 689030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15057e+03 1.22301e+04 3.66748e+01 6.31712e+01 -9.13736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47348e+04 -1.51736e+04 -1.25801e+05 3.16519e+04 -9.41495e+04 Temperature Pressure (bar) Constr. rmsd 3.02765e+02 2.97873e+01 2.25673e-04 DD step 34451999 load imb.: force 21.4% Step Time Lambda 34452000 689040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18966e+03 1.21118e+04 3.44940e+01 5.93488e+01 -9.16190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42855e+04 -1.51139e+04 -1.25623e+05 3.12577e+04 -9.43653e+04 Temperature Pressure (bar) Constr. rmsd 2.98995e+02 1.13576e+02 1.87274e-04 DD step 34452499 load imb.: force 29.3% Step Time Lambda 34452500 689050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09793e+03 1.21802e+04 2.31394e+01 5.79114e+01 -9.13996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49764e+04 -1.54223e+04 -1.26439e+05 3.16467e+04 -9.47925e+04 Temperature Pressure (bar) Constr. rmsd 3.02716e+02 -1.99100e+01 1.95583e-04 DD step 34452999 load imb.: force 23.3% Step Time Lambda 34453000 689060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20972e+03 1.19773e+04 4.07498e+01 7.21360e+01 -9.09016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40914e+04 -1.51213e+04 -1.24814e+05 3.14194e+04 -9.33950e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 9.72016e+00 1.95479e-04 DD step 34453499 load imb.: force 23.6% Step Time Lambda 34453500 689070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01597e+03 1.21407e+04 1.85733e+01 5.64105e+01 -9.10630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48568e+04 -1.52009e+04 -1.25889e+05 3.14537e+04 -9.44353e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 -7.16834e+00 1.99506e-04 DD step 34453999 load imb.: force 22.5% Step Time Lambda 34454000 689080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94426e+03 1.20594e+04 3.74536e+01 4.41921e+01 -9.13705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48660e+04 -1.52449e+04 -1.26396e+05 3.15645e+04 -9.48317e+04 Temperature Pressure (bar) Constr. rmsd 3.01930e+02 8.99771e+01 1.92810e-04 DD step 34454499 load imb.: force 17.9% Step Time Lambda 34454500 689090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16748e+03 1.22818e+04 2.73109e+01 6.93594e+01 -9.13319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51095e+04 -1.52120e+04 -1.26108e+05 3.18086e+04 -9.42989e+04 Temperature Pressure (bar) Constr. rmsd 3.04265e+02 -2.46357e+01 1.94176e-04 DD step 34454999 load imb.: force 17.4% Step Time Lambda 34455000 689100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12156e+03 1.21953e+04 2.33835e+01 5.37227e+01 -9.16758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43049e+04 -1.51994e+04 -1.25786e+05 3.11623e+04 -9.46237e+04 Temperature Pressure (bar) Constr. rmsd 2.98083e+02 -2.75822e+01 1.80107e-04 DD step 34455499 load imb.: force 18.1% Step Time Lambda 34455500 689110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23552e+03 1.21722e+04 3.92752e+01 7.72806e+01 -9.15782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54314e+04 -1.52249e+04 -1.26710e+05 3.19217e+04 -9.47886e+04 Temperature Pressure (bar) Constr. rmsd 3.05346e+02 3.18875e+01 1.96841e-04 DD step 34455999 load imb.: force 22.3% Step Time Lambda 34456000 689120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02456e+03 1.20679e+04 3.12632e+01 6.78825e+01 -9.14797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47351e+04 -1.52513e+04 -1.26274e+05 3.19369e+04 -9.43375e+04 Temperature Pressure (bar) Constr. rmsd 3.05492e+02 1.22603e+02 2.09207e-04 DD step 34456499 load imb.: force 17.5% Step Time Lambda 34456500 689130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37748e+03 1.19846e+04 3.08486e+01 6.84650e+01 -9.09967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46849e+04 -1.52071e+04 -1.25427e+05 3.11747e+04 -9.42526e+04 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 5.74619e+01 1.86752e-04 DD step 34456999 load imb.: force 19.2% Step Time Lambda 34457000 689140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20234e+03 1.22194e+04 3.97057e+01 5.77667e+01 -9.10520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44506e+04 -1.51712e+04 -1.25155e+05 3.16591e+04 -9.34954e+04 Temperature Pressure (bar) Constr. rmsd 3.02835e+02 -1.49945e+01 1.88557e-04 DD step 34457499 load imb.: force 22.0% Step Time Lambda 34457500 689150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08992e+03 1.21471e+04 4.94587e+01 4.76476e+01 -9.13040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45044e+04 -1.52516e+04 -1.25726e+05 3.11906e+04 -9.45353e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 3.78922e+01 1.90900e-04 DD step 34457999 load imb.: force 24.4% Step Time Lambda 34458000 689160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02698e+03 1.20872e+04 2.33039e+01 6.36327e+01 -9.11798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46903e+04 -1.49871e+04 -1.25656e+05 3.18939e+04 -9.37622e+04 Temperature Pressure (bar) Constr. rmsd 3.05080e+02 -1.47329e+01 2.03999e-04 DD step 34458499 load imb.: force 21.3% Step Time Lambda 34458500 689170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08858e+03 1.22611e+04 4.13827e+01 4.76272e+01 -9.06233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48270e+04 -1.52858e+04 -1.25298e+05 3.10781e+04 -9.42194e+04 Temperature Pressure (bar) Constr. rmsd 2.97278e+02 -3.30667e+01 2.01856e-04 DD step 34458999 load imb.: force 20.4% Step Time Lambda 34459000 689180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11931e+03 1.20390e+04 1.80662e+01 6.36635e+01 -9.17451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43077e+04 -1.51653e+04 -1.25978e+05 3.15721e+04 -9.44060e+04 Temperature Pressure (bar) Constr. rmsd 3.02003e+02 2.59191e-01 1.77271e-04 DD step 34459499 load imb.: force 21.3% Step Time Lambda 34459500 689190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13186e+03 1.22676e+04 2.49328e+01 6.74703e+01 -9.13838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49959e+04 -1.52059e+04 -1.26094e+05 3.11940e+04 -9.48999e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 3.75763e+00 1.91564e-04 DD step 34459999 load imb.: force 20.0% Step Time Lambda 34460000 689200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08054e+03 1.23308e+04 2.14457e+01 6.17570e+01 -9.13071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52708e+04 -1.52457e+04 -1.26329e+05 3.11826e+04 -9.51465e+04 Temperature Pressure (bar) Constr. rmsd 2.98277e+02 -5.68860e+01 1.86554e-04 DD step 34460499 load imb.: force 20.1% Step Time Lambda 34460500 689210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89742e+03 1.22258e+04 2.30729e+01 7.05872e+01 -9.14752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52504e+04 -1.52752e+04 -1.26784e+05 3.15165e+04 -9.52675e+04 Temperature Pressure (bar) Constr. rmsd 3.01470e+02 2.78040e+01 2.02329e-04 DD step 34460999 load imb.: force 19.8% Step Time Lambda 34461000 689220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12802e+03 1.21295e+04 1.98485e+01 5.18279e+01 -9.13015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45651e+04 -1.51333e+04 -1.25671e+05 3.14019e+04 -9.42688e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 3.81000e+01 1.93276e-04 DD step 34461499 load imb.: force 22.4% Step Time Lambda 34461500 689230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05095e+03 1.24385e+04 3.54839e+01 6.10342e+01 -9.11153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51419e+04 -1.52156e+04 -1.25887e+05 3.15966e+04 -9.42902e+04 Temperature Pressure (bar) Constr. rmsd 3.02237e+02 1.03092e+01 1.93557e-04 DD step 34461999 load imb.: force 18.0% Step Time Lambda 34462000 689240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11930e+03 1.20175e+04 3.56772e+01 5.12824e+01 -9.10481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41600e+04 -1.51360e+04 -1.25120e+05 3.12828e+04 -9.38376e+04 Temperature Pressure (bar) Constr. rmsd 2.99235e+02 -1.46626e+00 1.96292e-04 DD step 34462499 load imb.: force 23.6% Step Time Lambda 34462500 689250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93219e+03 1.22067e+04 3.81520e+01 7.59112e+01 -9.16403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46271e+04 -1.50545e+04 -1.26069e+05 3.09855e+04 -9.50836e+04 Temperature Pressure (bar) Constr. rmsd 2.96391e+02 -5.62402e+00 2.00528e-04 DD step 34462999 load imb.: force 17.3% Step Time Lambda 34463000 689260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98949e+03 1.22061e+04 4.58474e+01 5.44071e+01 -9.12348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47869e+04 -1.53274e+04 -1.26053e+05 3.19549e+04 -9.40984e+04 Temperature Pressure (bar) Constr. rmsd 3.05664e+02 7.11496e+01 1.95663e-04 DD step 34463499 load imb.: force 22.7% Step Time Lambda 34463500 689270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94563e+03 1.20554e+04 2.95492e+01 6.80081e+01 -9.07662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50266e+04 -1.52791e+04 -1.25973e+05 3.12161e+04 -9.47573e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 2.95715e+01 1.93392e-04 DD step 34463999 load imb.: force 22.9% Step Time Lambda 34464000 689280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05689e+03 1.21633e+04 2.73949e+01 5.51996e+01 -9.14610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48558e+04 -1.53469e+04 -1.26361e+05 3.10772e+04 -9.52836e+04 Temperature Pressure (bar) Constr. rmsd 2.97269e+02 -1.08144e+02 1.89983e-04 DD step 34464499 load imb.: force 18.2% Step Time Lambda 34464500 689290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07910e+03 1.24022e+04 3.21904e+01 4.90986e+01 -9.13920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47522e+04 -1.53214e+04 -1.25903e+05 3.16795e+04 -9.42235e+04 Temperature Pressure (bar) Constr. rmsd 3.03030e+02 -3.18684e+01 1.93750e-04 DD step 34464999 load imb.: force 18.9% Step Time Lambda 34465000 689300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11859e+03 1.22115e+04 4.50924e+01 6.08956e+01 -9.10568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.53393e+04 -1.25376e+05 3.17955e+04 -9.35801e+04 Temperature Pressure (bar) Constr. rmsd 3.04139e+02 -1.11771e+02 1.89687e-04 DD step 34465499 load imb.: force 18.6% Step Time Lambda 34465500 689310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99615e+03 1.21393e+04 2.15445e+01 3.61827e+01 -9.09399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44076e+04 -1.51910e+04 -1.25345e+05 3.12229e+04 -9.41224e+04 Temperature Pressure (bar) Constr. rmsd 2.98662e+02 4.31407e+01 1.89157e-04 DD step 34465999 load imb.: force 19.7% Step Time Lambda 34466000 689320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85884e+03 1.23629e+04 3.06697e+01 5.68606e+01 -9.09541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49158e+04 -1.52365e+04 -1.25797e+05 3.16915e+04 -9.41056e+04 Temperature Pressure (bar) Constr. rmsd 3.03145e+02 -7.51998e+01 2.13810e-04 DD step 34466499 load imb.: force 25.4% Step Time Lambda 34466500 689330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95331e+03 1.22561e+04 2.30926e+01 7.02785e+01 -9.13253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40069e+04 -1.51308e+04 -1.25160e+05 3.15911e+04 -9.35692e+04 Temperature Pressure (bar) Constr. rmsd 3.02184e+02 6.06417e+01 1.85761e-04 DD step 34466999 load imb.: force 29.3% Step Time Lambda 34467000 689340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12063e+03 1.22043e+04 2.26394e+01 5.35207e+01 -9.13107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45126e+04 -1.51384e+04 -1.25561e+05 3.16701e+04 -9.38905e+04 Temperature Pressure (bar) Constr. rmsd 3.02940e+02 -1.53947e+01 1.99795e-04 DD step 34467499 load imb.: force 24.9% Step Time Lambda 34467500 689350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23482e+03 1.21847e+04 1.80886e+01 6.44883e+01 -9.11216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49967e+04 -1.52450e+04 -1.25861e+05 3.11797e+04 -9.46814e+04 Temperature Pressure (bar) Constr. rmsd 2.98249e+02 -2.53102e+01 1.90049e-04 DD step 34467999 load imb.: force 27.9% Step Time Lambda 34468000 689360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18750e+03 1.23833e+04 3.08255e+01 6.07364e+01 -9.10850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48866e+04 -1.53553e+04 -1.25665e+05 3.13912e+04 -9.42733e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 5.05470e+01 2.01510e-04 DD step 34468499 load imb.: force 26.9% Step Time Lambda 34468500 689370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06039e+03 1.23721e+04 2.09189e+01 7.25086e+01 -9.11162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44163e+04 -1.53229e+04 -1.25329e+05 3.10855e+04 -9.42439e+04 Temperature Pressure (bar) Constr. rmsd 2.97348e+02 -9.44961e+01 1.86570e-04 DD step 34468999 load imb.: force 23.0% Step Time Lambda 34469000 689380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98331e+03 1.23159e+04 3.08126e+01 4.94835e+01 -9.15120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45242e+04 -1.51978e+04 -1.25854e+05 3.16401e+04 -9.42143e+04 Temperature Pressure (bar) Constr. rmsd 3.02653e+02 -3.98813e+01 2.03862e-04 DD step 34469499 load imb.: force 20.1% Step Time Lambda 34469500 689390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84696e+03 1.21897e+04 3.11314e+01 8.75411e+01 -9.08014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45164e+04 -1.50883e+04 -1.25251e+05 3.13214e+04 -9.39293e+04 Temperature Pressure (bar) Constr. rmsd 2.99604e+02 -1.15658e+01 1.90996e-04 DD step 34469999 load imb.: force 24.9% Step Time Lambda 34470000 689400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15693e+03 1.22652e+04 4.86803e+01 6.20318e+01 -9.14920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49465e+04 -1.51107e+04 -1.26016e+05 3.21348e+04 -9.38816e+04 Temperature Pressure (bar) Constr. rmsd 3.07385e+02 1.69778e+00 1.94064e-04 DD step 34470499 load imb.: force 22.2% Step Time Lambda 34470500 689410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92920e+03 1.23934e+04 2.27613e+01 5.87997e+01 -9.10545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44950e+04 -1.52041e+04 -1.25349e+05 3.14629e+04 -9.38866e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 2.00062e+01 2.00459e-04 DD step 34470999 load imb.: force 17.8% Step Time Lambda 34471000 689420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09035e+03 1.22150e+04 2.96933e+01 6.57039e+01 -9.16119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.51824e+04 -1.26117e+05 3.13972e+04 -9.47195e+04 Temperature Pressure (bar) Constr. rmsd 3.00330e+02 8.39375e+01 1.92879e-04 DD step 34471499 load imb.: force 20.6% Step Time Lambda 34471500 689430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23583e+03 1.21858e+04 2.80779e+01 7.88901e+01 -9.12804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51223e+04 -1.53337e+04 -1.26208e+05 3.15128e+04 -9.46950e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 1.11255e+02 1.93623e-04 DD step 34471999 load imb.: force 17.1% Step Time Lambda 34472000 689440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28609e+03 1.22206e+04 2.36585e+01 5.89329e+01 -9.08713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54625e+04 -1.53384e+04 -1.26083e+05 3.14422e+04 -9.46408e+04 Temperature Pressure (bar) Constr. rmsd 3.00760e+02 1.24213e+00 1.98394e-04 DD step 34472499 load imb.: force 17.2% Step Time Lambda 34472500 689450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00364e+03 1.23527e+04 4.82989e+01 4.25873e+01 -9.10424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46174e+04 -1.52682e+04 -1.25481e+05 3.14300e+04 -9.40508e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 -8.24696e+01 2.01926e-04 DD step 34472999 load imb.: force 27.2% Step Time Lambda 34473000 689460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16741e+03 1.22123e+04 2.61940e+01 5.94659e+01 -9.16182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47751e+04 -1.53675e+04 -1.26296e+05 3.13337e+04 -9.49618e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 -1.44094e+02 1.96996e-04 DD step 34473499 load imb.: force 24.0% Step Time Lambda 34473500 689470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03079e+03 1.21583e+04 2.68323e+01 4.53832e+01 -9.15300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52230e+04 -1.52563e+04 -1.26748e+05 3.09942e+04 -9.57538e+04 Temperature Pressure (bar) Constr. rmsd 2.96474e+02 3.13317e+01 1.95348e-04 DD step 34473999 load imb.: force 22.5% Step Time Lambda 34474000 689480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27616e+03 1.22372e+04 3.68536e+01 5.76315e+01 -9.15971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47830e+04 -1.52326e+04 -1.26005e+05 3.16366e+04 -9.43683e+04 Temperature Pressure (bar) Constr. rmsd 3.02619e+02 7.75429e+01 1.89671e-04 DD step 34474499 load imb.: force 23.0% Step Time Lambda 34474500 689490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20370e+03 1.23312e+04 3.28100e+01 6.31023e+01 -9.08334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47370e+04 -1.53062e+04 -1.25246e+05 3.12632e+04 -9.39826e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 -5.84191e+01 1.86370e-04 DD step 34474999 load imb.: force 24.2% Step Time Lambda 34475000 689500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17820e+03 1.21604e+04 3.31148e+01 4.30312e+01 -9.14742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48827e+04 -1.52912e+04 -1.26233e+05 3.17704e+04 -9.44631e+04 Temperature Pressure (bar) Constr. rmsd 3.03899e+02 4.48225e+01 2.11113e-04 DD step 34475499 load imb.: force 19.7% Step Time Lambda 34475500 689510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13252e+03 1.24209e+04 3.57825e+01 5.63146e+01 -9.12576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45149e+04 -1.54200e+04 -1.25547e+05 3.13005e+04 -9.42465e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 -1.18930e+01 1.91417e-04 DD step 34475999 load imb.: force 20.8% Step Time Lambda 34476000 689520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05102e+03 1.21571e+04 3.82619e+01 4.92864e+01 -9.13837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45207e+04 -1.51129e+04 -1.25722e+05 3.11251e+04 -9.45966e+04 Temperature Pressure (bar) Constr. rmsd 2.97726e+02 -1.07031e+01 2.01482e-04 DD step 34476499 load imb.: force 18.4% Step Time Lambda 34476500 689530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08135e+03 1.21833e+04 2.92154e+01 7.06069e+01 -9.14565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45488e+04 -1.51149e+04 -1.25756e+05 3.16170e+04 -9.41386e+04 Temperature Pressure (bar) Constr. rmsd 3.02432e+02 -7.13341e+01 1.89426e-04 DD step 34476999 load imb.: force 18.2% Step Time Lambda 34477000 689540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11840e+03 1.26154e+04 2.67339e+01 8.05681e+01 -9.11180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52953e+04 -1.53970e+04 -1.25969e+05 3.16581e+04 -9.43111e+04 Temperature Pressure (bar) Constr. rmsd 3.02826e+02 -7.80435e+00 1.90890e-04 DD step 34477499 load imb.: force 19.7% Step Time Lambda 34477500 689550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93186e+03 1.20780e+04 2.32189e+01 6.09941e+01 -9.10647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46493e+04 -1.52257e+04 -1.25846e+05 3.09405e+04 -9.49050e+04 Temperature Pressure (bar) Constr. rmsd 2.95961e+02 4.28728e+01 1.96325e-04 DD step 34477999 load imb.: force 27.0% Step Time Lambda 34478000 689560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92169e+03 1.23532e+04 2.91240e+01 4.91816e+01 -9.09303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50490e+04 -1.51793e+04 -1.25805e+05 3.11004e+04 -9.47051e+04 Temperature Pressure (bar) Constr. rmsd 2.97491e+02 1.76891e+01 1.99280e-04 DD step 34478499 load imb.: force 24.3% Step Time Lambda 34478500 689570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05062e+03 1.21523e+04 2.16248e+01 5.39946e+01 -9.13724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39883e+04 -1.51772e+04 -1.25259e+05 3.16169e+04 -9.36423e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 -9.07326e+01 2.10048e-04 DD step 34478999 load imb.: force 19.5% Step Time Lambda 34479000 689580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89831e+03 1.23306e+04 3.22839e+01 6.41074e+01 -9.09779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49329e+04 -1.52693e+04 -1.25855e+05 3.14437e+04 -9.44110e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 3.29703e+01 1.91834e-04 DD step 34479499 load imb.: force 25.6% Step Time Lambda 34479500 689590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25682e+03 1.25464e+04 3.48702e+01 5.44195e+01 -9.08905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53548e+04 -1.54039e+04 -1.25757e+05 3.14846e+04 -9.42721e+04 Temperature Pressure (bar) Constr. rmsd 3.01166e+02 9.28182e+00 1.91119e-04 DD step 34479999 load imb.: force 19.8% Step Time Lambda 34480000 689600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95135e+03 1.22589e+04 3.40468e+01 8.43981e+01 -9.13431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48638e+04 -1.52524e+04 -1.26131e+05 3.13882e+04 -9.47423e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 -2.95270e+01 2.00721e-04 DD step 34480499 load imb.: force 18.3% Step Time Lambda 34480500 689610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18974e+03 1.21363e+04 3.01040e+01 7.54612e+01 -9.18413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42981e+04 -1.53820e+04 -1.26090e+05 3.19817e+04 -9.41081e+04 Temperature Pressure (bar) Constr. rmsd 3.05921e+02 -4.34677e+01 1.94278e-04 DD step 34480999 load imb.: force 23.0% Step Time Lambda 34481000 689620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12023e+03 1.22892e+04 2.83149e+01 5.79937e+01 -9.09520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52960e+04 -1.52554e+04 -1.26008e+05 3.14644e+04 -9.45434e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 6.39756e+01 2.10053e-04 DD step 34481499 load imb.: force 21.1% Step Time Lambda 34481500 689630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04905e+03 1.21699e+04 2.55151e+01 5.76477e+01 -9.07654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48776e+04 -1.52825e+04 -1.25623e+05 3.13503e+04 -9.42730e+04 Temperature Pressure (bar) Constr. rmsd 2.99880e+02 6.26107e+01 2.01173e-04 DD step 34481999 load imb.: force 19.0% Step Time Lambda 34482000 689640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10287e+03 1.24248e+04 4.94461e+01 6.84462e+01 -9.08982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50842e+04 -1.54095e+04 -1.25746e+05 3.15616e+04 -9.41847e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 4.92013e+01 1.89695e-04 DD step 34482499 load imb.: force 19.0% Step Time Lambda 34482500 689650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10253e+03 1.22021e+04 3.13346e+01 6.13431e+01 -9.11792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46787e+04 -1.52183e+04 -1.25679e+05 3.18301e+04 -9.38489e+04 Temperature Pressure (bar) Constr. rmsd 3.04470e+02 6.17622e+01 1.88458e-04 DD step 34482999 load imb.: force 18.7% Step Time Lambda 34483000 689660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12891e+03 1.22697e+04 3.89385e+01 9.60976e+01 -9.10410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47958e+04 -1.52260e+04 -1.25529e+05 3.13651e+04 -9.41641e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 5.06006e+00 2.02373e-04 DD step 34483499 load imb.: force 22.5% Step Time Lambda 34483500 689670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10714e+03 1.23176e+04 4.50935e+01 5.40894e+01 -9.14801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46809e+04 -1.53316e+04 -1.25969e+05 3.13740e+04 -9.45946e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 -8.26932e+01 1.95434e-04 DD step 34483999 load imb.: force 19.5% Step Time Lambda 34484000 689680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97649e+03 1.23033e+04 3.56121e+01 5.84618e+01 -9.07056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43366e+04 -1.52579e+04 -1.24926e+05 3.15921e+04 -9.33341e+04 Temperature Pressure (bar) Constr. rmsd 3.02194e+02 -7.04041e+01 1.91792e-04 DD step 34484499 load imb.: force 21.5% Step Time Lambda 34484500 689690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00789e+03 1.23492e+04 2.69609e+01 8.06182e+01 -9.12204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45204e+04 -1.52674e+04 -1.25543e+05 3.14811e+04 -9.40624e+04 Temperature Pressure (bar) Constr. rmsd 3.01132e+02 5.72454e+01 1.97153e-04 DD step 34484999 load imb.: force 20.3% Step Time Lambda 34485000 689700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98708e+03 1.24287e+04 4.30701e+01 6.03534e+01 -9.13839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49019e+04 -1.53159e+04 -1.26083e+05 3.10758e+04 -9.50067e+04 Temperature Pressure (bar) Constr. rmsd 2.97255e+02 9.49828e+01 1.94601e-04 DD step 34485499 load imb.: force 21.0% Step Time Lambda 34485500 689710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96859e+03 1.21580e+04 3.70554e+01 6.00789e+01 -9.12202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48058e+04 -1.51113e+04 -1.25914e+05 3.17983e+04 -9.41152e+04 Temperature Pressure (bar) Constr. rmsd 3.04167e+02 6.69570e+01 2.13858e-04 DD step 34485999 load imb.: force 25.1% Step Time Lambda 34486000 689720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05111e+03 1.23732e+04 4.40880e+01 6.73206e+01 -9.07903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47636e+04 -1.51973e+04 -1.25216e+05 3.17272e+04 -9.34884e+04 Temperature Pressure (bar) Constr. rmsd 3.03486e+02 5.67533e+01 2.03504e-04 DD step 34486499 load imb.: force 18.1% Step Time Lambda 34486500 689730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19977e+03 1.23796e+04 3.39977e+01 4.95358e+01 -9.15304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46693e+04 -1.54361e+04 -1.25973e+05 3.12923e+04 -9.46806e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 -1.63986e+00 1.99604e-04 DD step 34486999 load imb.: force 22.2% Step Time Lambda 34487000 689740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94603e+03 1.20600e+04 3.15755e+01 4.98589e+01 -9.15209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48155e+04 -1.50908e+04 -1.26340e+05 3.15146e+04 -9.48251e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 -1.67864e+01 1.93524e-04 DD step 34487499 load imb.: force 16.9% Step Time Lambda 34487500 689750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04787e+03 1.24705e+04 4.30614e+01 6.24416e+01 -9.10017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48127e+04 -1.52848e+04 -1.25475e+05 3.14043e+04 -9.40711e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 -6.16005e+00 1.93794e-04 DD step 34487999 load imb.: force 22.2% Step Time Lambda 34488000 689760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13327e+03 1.22373e+04 4.44920e+01 8.04080e+01 -9.07596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50676e+04 -1.52719e+04 -1.25604e+05 3.16799e+04 -9.39237e+04 Temperature Pressure (bar) Constr. rmsd 3.03034e+02 -2.56807e+00 1.92398e-04 DD step 34488499 load imb.: force 25.1% Step Time Lambda 34488500 689770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22799e+03 1.22666e+04 5.80913e+01 6.38511e+01 -9.15626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51162e+04 -1.52562e+04 -1.26318e+05 3.11212e+04 -9.51973e+04 Temperature Pressure (bar) Constr. rmsd 2.97689e+02 5.03223e+01 1.88431e-04 DD step 34488999 load imb.: force 25.1% Step Time Lambda 34489000 689780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90140e+03 1.21689e+04 3.97359e+01 8.18398e+01 -9.10337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45189e+04 -1.52514e+04 -1.25612e+05 3.12168e+04 -9.43953e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 -2.00623e+01 1.91926e-04 DD step 34489499 load imb.: force 22.9% Step Time Lambda 34489500 689790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02936e+03 1.23902e+04 3.35165e+01 4.85782e+01 -9.09602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49019e+04 -1.52673e+04 -1.25628e+05 3.15740e+04 -9.40538e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 3.69746e+00 1.94621e-04 DD step 34489999 load imb.: force 25.2% Step Time Lambda 34490000 689800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00072e+03 1.22863e+04 3.61396e+01 7.40614e+01 -9.15474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56611e+04 -1.53995e+04 -1.27211e+05 3.17835e+04 -9.54272e+04 Temperature Pressure (bar) Constr. rmsd 3.04024e+02 4.78233e+01 1.84354e-04 DD step 34490499 load imb.: force 18.1% Step Time Lambda 34490500 689810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06117e+03 1.20849e+04 3.37374e+01 7.08197e+01 -9.09706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46826e+04 -1.50334e+04 -1.25436e+05 3.13150e+04 -9.41210e+04 Temperature Pressure (bar) Constr. rmsd 2.99543e+02 -1.72416e+01 1.98139e-04 DD step 34490999 load imb.: force 23.9% Step Time Lambda 34491000 689820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24516e+03 1.21043e+04 5.60613e+01 5.46774e+01 -9.13258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45758e+04 -1.51678e+04 -1.25609e+05 3.11661e+04 -9.44431e+04 Temperature Pressure (bar) Constr. rmsd 2.98119e+02 1.01566e+02 1.89004e-04 DD step 34491499 load imb.: force 23.7% Step Time Lambda 34491500 689830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96669e+03 1.22684e+04 3.97439e+01 6.34360e+01 -9.09966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45081e+04 -1.51242e+04 -1.25291e+05 3.12611e+04 -9.40295e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -6.35620e+01 1.85357e-04 DD step 34491999 load imb.: force 17.1% Step Time Lambda 34492000 689840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29674e+03 1.22179e+04 2.68871e+01 8.57401e+01 -9.12221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46219e+04 -1.51832e+04 -1.25400e+05 3.15394e+04 -9.38606e+04 Temperature Pressure (bar) Constr. rmsd 3.01689e+02 3.12897e+01 2.00225e-04 DD step 34492499 load imb.: force 23.6% Step Time Lambda 34492500 689850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11943e+03 1.21990e+04 3.12916e+01 5.93450e+01 -9.16083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47788e+04 -1.51350e+04 -1.26113e+05 3.11335e+04 -9.49795e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 -6.82755e+01 1.81586e-04 DD step 34492999 load imb.: force 16.8% Step Time Lambda 34493000 689860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00190e+03 1.21621e+04 2.62647e+01 5.90731e+01 -9.09115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47312e+04 -1.51518e+04 -1.25545e+05 3.12359e+04 -9.43091e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 -5.67329e+00 2.13939e-04 DD step 34493499 load imb.: force 17.7% Step Time Lambda 34493500 689870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25112e+03 1.21903e+04 2.81628e+01 7.61121e+01 -9.11894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44834e+04 -1.52681e+04 -1.25395e+05 3.12659e+04 -9.41294e+04 Temperature Pressure (bar) Constr. rmsd 2.99074e+02 -4.60804e+01 2.03115e-04 DD step 34493999 load imb.: force 21.4% Step Time Lambda 34494000 689880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13811e+03 1.21786e+04 2.41551e+01 4.58350e+01 -9.07108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40522e+04 -1.53096e+04 -1.24686e+05 3.12282e+04 -9.34578e+04 Temperature Pressure (bar) Constr. rmsd 2.98713e+02 5.06678e+01 2.02198e-04 DD step 34494499 load imb.: force 27.1% Step Time Lambda 34494500 689890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02368e+03 1.21399e+04 3.11762e+01 7.56771e+01 -9.11346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43130e+04 -1.52725e+04 -1.25450e+05 3.11546e+04 -9.42951e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 -4.29712e+01 2.06401e-04 DD step 34494999 load imb.: force 24.1% Step Time Lambda 34495000 689900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00898e+03 1.20845e+04 3.42467e+01 5.63210e+01 -9.10733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48078e+04 -1.52630e+04 -1.25960e+05 3.08255e+04 -9.51346e+04 Temperature Pressure (bar) Constr. rmsd 2.94861e+02 2.13583e+01 1.99621e-04 DD step 34495499 load imb.: force 21.7% Step Time Lambda 34495500 689910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12242e+03 1.24571e+04 3.01491e+01 5.44612e+01 -9.08283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52279e+04 -1.54601e+04 -1.25852e+05 3.11350e+04 -9.47171e+04 Temperature Pressure (bar) Constr. rmsd 2.97822e+02 -8.78288e+01 1.95032e-04 DD step 34495999 load imb.: force 19.2% Step Time Lambda 34496000 689920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86428e+03 1.24744e+04 3.46977e+01 6.58491e+01 -9.10882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51038e+04 -1.52535e+04 -1.26006e+05 3.12568e+04 -9.47495e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 -1.49345e+01 2.08107e-04 DD step 34496499 load imb.: force 20.4% Step Time Lambda 34496500 689930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88708e+03 1.24239e+04 1.83347e+01 7.01634e+01 -9.13025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52577e+04 -1.52508e+04 -1.26412e+05 3.13012e+04 -9.51104e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 -5.44225e+00 2.13581e-04 DD step 34496999 load imb.: force 20.9% Step Time Lambda 34497000 689940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15365e+03 1.21609e+04 3.90549e+01 5.83220e+01 -9.14153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44696e+04 -1.51079e+04 -1.25581e+05 3.11699e+04 -9.44111e+04 Temperature Pressure (bar) Constr. rmsd 2.98155e+02 6.99042e+01 2.00177e-04 DD step 34497499 load imb.: force 21.1% Step Time Lambda 34497500 689950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10985e+03 1.22542e+04 2.75557e+01 7.32952e+01 -9.07245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54089e+04 -1.54255e+04 -1.26094e+05 3.11406e+04 -9.49535e+04 Temperature Pressure (bar) Constr. rmsd 2.97875e+02 -4.51157e+01 1.83644e-04 DD step 34497999 load imb.: force 20.2% Step Time Lambda 34498000 689960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97354e+03 1.22711e+04 3.59350e+01 5.60769e+01 -9.09536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47986e+04 -1.50950e+04 -1.25510e+05 3.18301e+04 -9.36804e+04 Temperature Pressure (bar) Constr. rmsd 3.04470e+02 -6.13979e+01 2.00807e-04 DD step 34498499 load imb.: force 22.5% Step Time Lambda 34498500 689970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05080e+03 1.24139e+04 3.29044e+01 5.58396e+01 -9.11229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46413e+04 -1.53316e+04 -1.25542e+05 3.10042e+04 -9.45381e+04 Temperature Pressure (bar) Constr. rmsd 2.96570e+02 2.11088e+01 1.91954e-04 DD step 34498999 load imb.: force 20.2% Step Time Lambda 34499000 689980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02441e+03 1.23508e+04 1.60822e+01 6.60328e+01 -9.08719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47919e+04 -1.53470e+04 -1.25554e+05 3.20135e+04 -9.35401e+04 Temperature Pressure (bar) Constr. rmsd 3.06224e+02 4.70726e+01 2.08031e-04 DD step 34499499 load imb.: force 21.6% Step Time Lambda 34499500 689990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85235e+03 1.24247e+04 3.37836e+01 5.09076e+01 -9.09919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52330e+04 -1.53551e+04 -1.26218e+05 3.19257e+04 -9.42925e+04 Temperature Pressure (bar) Constr. rmsd 3.05385e+02 6.07864e+00 1.97481e-04 DD step 34499999 load imb.: force 19.5% Step Time Lambda 34500000 690000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11198e+03 1.22608e+04 2.99914e+01 7.54784e+01 -9.14180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49925e+04 -1.52728e+04 -1.26205e+05 3.16646e+04 -9.45405e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 -5.69015e+01 2.01008e-04 DD step 34500499 load imb.: force 26.3% Step Time Lambda 34500500 690010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04910e+03 1.21557e+04 3.64132e+01 5.55959e+01 -9.11987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54502e+04 -1.51704e+04 -1.26523e+05 3.09681e+04 -9.55545e+04 Temperature Pressure (bar) Constr. rmsd 2.96225e+02 4.18962e+01 1.94152e-04 DD step 34500999 load imb.: force 24.0% Step Time Lambda 34501000 690020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98772e+03 1.23414e+04 2.10036e+01 5.15445e+01 -9.11670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51456e+04 -1.54453e+04 -1.26356e+05 3.09620e+04 -9.53943e+04 Temperature Pressure (bar) Constr. rmsd 2.96167e+02 1.00032e+01 1.94815e-04 DD step 34501499 load imb.: force 24.8% Step Time Lambda 34501500 690030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14052e+03 1.22302e+04 3.77128e+01 5.11720e+01 -9.15887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46410e+04 -1.53239e+04 -1.26094e+05 3.14152e+04 -9.46787e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 9.65087e+00 1.89847e-04 DD step 34501999 load imb.: force 25.3% Step Time Lambda 34502000 690040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00728e+03 1.22883e+04 4.42017e+01 5.36730e+01 -9.14935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45715e+04 -1.51832e+04 -1.25855e+05 3.17960e+04 -9.40588e+04 Temperature Pressure (bar) Constr. rmsd 3.04144e+02 -4.75078e+01 1.98033e-04 DD step 34502499 load imb.: force 21.4% Step Time Lambda 34502500 690050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23809e+03 1.23064e+04 2.52128e+01 7.90262e+01 -9.06785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44676e+04 -1.51623e+04 -1.24660e+05 3.17965e+04 -9.28631e+04 Temperature Pressure (bar) Constr. rmsd 3.04149e+02 2.06149e+01 1.93737e-04 DD step 34502999 load imb.: force 19.8% Step Time Lambda 34503000 690060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00564e+03 1.21029e+04 2.55042e+01 5.05893e+01 -9.18298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45218e+04 -1.51220e+04 -1.26289e+05 3.14396e+04 -9.48493e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 -1.59536e+00 1.93044e-04 DD step 34503499 load imb.: force 24.6% Step Time Lambda 34503500 690070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02570e+03 1.21354e+04 2.97929e+01 6.48368e+01 -9.13832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46755e+04 -1.51657e+04 -1.25969e+05 3.11635e+04 -9.48053e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 5.05684e+01 1.78072e-04 DD step 34503999 load imb.: force 21.7% Step Time Lambda 34504000 690080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05629e+03 1.24398e+04 2.65388e+01 6.54572e+01 -9.12734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57080e+04 -1.54031e+04 -1.26796e+05 3.11842e+04 -9.56121e+04 Temperature Pressure (bar) Constr. rmsd 2.98292e+02 4.09515e+01 2.03691e-04 DD step 34504499 load imb.: force 24.3% Step Time Lambda 34504500 690090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29040e+03 1.23382e+04 2.68332e+01 6.03231e+01 -9.15326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52764e+04 -1.53065e+04 -1.26400e+05 3.10421e+04 -9.53576e+04 Temperature Pressure (bar) Constr. rmsd 2.96933e+02 3.32963e+01 2.05133e-04 DD step 34504999 load imb.: force 18.1% Step Time Lambda 34505000 690100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93283e+03 1.20410e+04 1.77191e+01 6.02038e+01 -9.07418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48730e+04 -1.53266e+04 -1.25890e+05 3.15388e+04 -9.43509e+04 Temperature Pressure (bar) Constr. rmsd 3.01684e+02 -2.15296e+01 2.02187e-04 DD step 34505499 load imb.: force 21.6% Step Time Lambda 34505500 690110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14069e+03 1.22878e+04 2.08336e+01 4.25202e+01 -9.06995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55880e+04 -1.52061e+04 -1.26002e+05 3.16700e+04 -9.43319e+04 Temperature Pressure (bar) Constr. rmsd 3.02939e+02 1.24254e+02 1.93505e-04 DD step 34505999 load imb.: force 22.9% Step Time Lambda 34506000 690120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11831e+03 1.22682e+04 3.48077e+01 7.31991e+01 -9.15910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48331e+04 -1.52539e+04 -1.26183e+05 3.11822e+04 -9.50013e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 8.73339e+01 1.94628e-04 DD step 34506499 load imb.: force 20.7% Step Time Lambda 34506500 690130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24651e+03 1.22649e+04 3.37733e+01 7.01599e+01 -9.14630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47451e+04 -1.53714e+04 -1.25964e+05 3.14551e+04 -9.45090e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 -6.58115e+01 1.91441e-04 DD step 34506999 load imb.: force 22.4% Step Time Lambda 34507000 690140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04140e+03 1.22290e+04 2.76607e+01 6.84623e+01 -9.08393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44700e+04 -1.51447e+04 -1.25087e+05 3.08982e+04 -9.41893e+04 Temperature Pressure (bar) Constr. rmsd 2.95556e+02 4.23149e+01 1.98816e-04 DD step 34507499 load imb.: force 19.9% Step Time Lambda 34507500 690150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00655e+03 1.23365e+04 4.14269e+01 6.25002e+01 -9.18672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49071e+04 -1.53587e+04 -1.26686e+05 3.11630e+04 -9.55232e+04 Temperature Pressure (bar) Constr. rmsd 2.98089e+02 -7.42008e+01 1.83617e-04 DD step 34507999 load imb.: force 21.5% Step Time Lambda 34508000 690160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05914e+03 1.23505e+04 3.40547e+01 6.60664e+01 -9.08353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52863e+04 -1.53929e+04 -1.26005e+05 3.14497e+04 -9.45552e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 -9.92746e+01 1.97968e-04 DD step 34508499 load imb.: force 21.0% Step Time Lambda 34508500 690170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10143e+03 1.22550e+04 2.54341e+01 6.52333e+01 -9.11528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48048e+04 -1.53673e+04 -1.25878e+05 3.11132e+04 -9.47645e+04 Temperature Pressure (bar) Constr. rmsd 2.97613e+02 -7.93026e+01 1.94048e-04 DD step 34508999 load imb.: force 20.6% Step Time Lambda 34509000 690180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00504e+03 1.21759e+04 3.41135e+01 6.33946e+01 -9.11996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43074e+04 -1.52136e+04 -1.25442e+05 3.15086e+04 -9.39336e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 -2.44344e+01 2.00321e-04 DD step 34509499 load imb.: force 19.2% Step Time Lambda 34509500 690190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21623e+03 1.20753e+04 3.30139e+01 7.27261e+01 -9.18862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47737e+04 -1.52213e+04 -1.26484e+05 3.13549e+04 -9.51290e+04 Temperature Pressure (bar) Constr. rmsd 2.99925e+02 -8.09810e+00 1.80357e-04 DD step 34509999 load imb.: force 23.6% Step Time Lambda 34510000 690200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15834e+03 1.21836e+04 4.14867e+01 6.09586e+01 -9.13038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43536e+04 -1.52710e+04 -1.25484e+05 3.13996e+04 -9.40843e+04 Temperature Pressure (bar) Constr. rmsd 3.00352e+02 -1.87509e+01 1.94191e-04 DD step 34510499 load imb.: force 19.1% Step Time Lambda 34510500 690210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01175e+03 1.20778e+04 3.32075e+01 7.77711e+01 -9.07297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46176e+04 -1.51879e+04 -1.25335e+05 3.12919e+04 -9.40428e+04 Temperature Pressure (bar) Constr. rmsd 2.99322e+02 1.38503e+01 1.98917e-04 DD step 34510999 load imb.: force 21.9% Step Time Lambda 34511000 690220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95447e+03 1.21837e+04 3.77377e+01 6.31115e+01 -9.08076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48469e+04 -1.52141e+04 -1.25630e+05 3.09207e+04 -9.47089e+04 Temperature Pressure (bar) Constr. rmsd 2.95772e+02 -2.35226e+01 1.98164e-04 DD step 34511499 load imb.: force 23.9% Step Time Lambda 34511500 690230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09465e+03 1.20687e+04 2.62313e+01 5.47291e+01 -9.06430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47161e+04 -1.52363e+04 -1.25351e+05 3.08675e+04 -9.44836e+04 Temperature Pressure (bar) Constr. rmsd 2.95263e+02 2.61855e+01 1.95968e-04 DD step 34511999 load imb.: force 20.9% Step Time Lambda 34512000 690240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09731e+03 1.18539e+04 3.37228e+01 5.26265e+01 -9.11653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38115e+04 -1.51037e+04 -1.25043e+05 3.15856e+04 -9.34574e+04 Temperature Pressure (bar) Constr. rmsd 3.02132e+02 2.29140e+01 2.06640e-04 DD step 34512499 load imb.: force 19.1% Step Time Lambda 34512500 690250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85675e+03 1.21601e+04 3.12603e+01 5.11733e+01 -9.05930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56070e+04 -1.52425e+04 -1.26343e+05 3.13428e+04 -9.50004e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 9.10867e+01 2.00691e-04 DD step 34512999 load imb.: force 22.9% Step Time Lambda 34513000 690260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95494e+03 1.22237e+04 3.16491e+01 6.88615e+01 -9.14911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45733e+04 -1.50669e+04 -1.25852e+05 3.17170e+04 -9.41352e+04 Temperature Pressure (bar) Constr. rmsd 3.03388e+02 -8.13889e+01 1.91739e-04 DD step 34513499 load imb.: force 21.5% Step Time Lambda 34513500 690270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13805e+03 1.21016e+04 3.45519e+01 5.55381e+01 -9.08649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48412e+04 -1.52023e+04 -1.25579e+05 3.11403e+04 -9.44384e+04 Temperature Pressure (bar) Constr. rmsd 2.97872e+02 1.18189e+02 1.91890e-04 DD step 34513999 load imb.: force 20.4% Step Time Lambda 34514000 690280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91139e+03 1.21892e+04 3.91206e+01 6.47795e+01 -9.08254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51021e+04 -1.51175e+04 -1.25841e+05 3.14757e+04 -9.43648e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 -6.35200e+01 2.03939e-04 DD step 34514499 load imb.: force 20.8% Step Time Lambda 34514500 690290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99742e+03 1.23126e+04 2.09908e+01 6.24671e+01 -9.06031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53221e+04 -1.53440e+04 -1.25876e+05 3.16812e+04 -9.41946e+04 Temperature Pressure (bar) Constr. rmsd 3.03046e+02 1.38171e+01 2.05493e-04 DD step 34514999 load imb.: force 25.4% Step Time Lambda 34515000 690300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05484e+03 1.22859e+04 2.33465e+01 6.94815e+01 -9.17237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56921e+04 -1.55007e+04 -1.27483e+05 3.15710e+04 -9.59119e+04 Temperature Pressure (bar) Constr. rmsd 3.01992e+02 -2.01521e+01 1.96004e-04 DD step 34515499 load imb.: force 24.1% Step Time Lambda 34515500 690310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05078e+03 1.19410e+04 2.78027e+01 5.30503e+01 -9.08487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54525e+04 -1.51995e+04 -1.26428e+05 3.12257e+04 -9.52023e+04 Temperature Pressure (bar) Constr. rmsd 2.98689e+02 7.86475e+01 1.89643e-04 DD step 34515999 load imb.: force 23.9% Step Time Lambda 34516000 690320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89637e+03 1.21907e+04 3.53174e+01 4.91586e+01 -9.15163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50681e+04 -1.51242e+04 -1.26537e+05 3.07435e+04 -9.57935e+04 Temperature Pressure (bar) Constr. rmsd 2.94076e+02 8.89669e+00 1.92649e-04 DD step 34516499 load imb.: force 18.2% Step Time Lambda 34516500 690330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18775e+03 1.23410e+04 3.07783e+01 6.57405e+01 -9.09286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46280e+04 -1.53159e+04 -1.25247e+05 3.13535e+04 -9.38937e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 -1.11149e+01 1.97242e-04 DD step 34516999 load imb.: force 21.5% Step Time Lambda 34517000 690340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25664e+03 1.22939e+04 2.62349e+01 5.36671e+01 -9.11430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53528e+04 -1.53848e+04 -1.26250e+05 3.17786e+04 -9.44715e+04 Temperature Pressure (bar) Constr. rmsd 3.03978e+02 1.55660e+01 1.84246e-04 DD step 34517499 load imb.: force 24.7% Step Time Lambda 34517500 690350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01810e+03 1.20709e+04 4.45061e+01 5.29501e+01 -9.15047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46567e+04 -1.51714e+04 -1.26146e+05 3.10665e+04 -9.50799e+04 Temperature Pressure (bar) Constr. rmsd 2.97166e+02 -1.68394e+01 1.94584e-04 DD step 34517999 load imb.: force 18.7% Step Time Lambda 34518000 690360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10313e+03 1.21910e+04 2.25256e+01 7.44024e+01 -9.12523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44944e+04 -1.52149e+04 -1.25571e+05 3.13500e+04 -9.42206e+04 Temperature Pressure (bar) Constr. rmsd 2.99878e+02 -8.65944e+00 1.86104e-04 DD step 34518499 load imb.: force 21.3% Step Time Lambda 34518500 690370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04183e+03 1.20817e+04 1.45347e+01 8.03216e+01 -9.09642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43325e+04 -1.51536e+04 -1.25232e+05 3.11563e+04 -9.40756e+04 Temperature Pressure (bar) Constr. rmsd 2.98025e+02 -2.16054e+01 1.84529e-04 DD step 34518999 load imb.: force 23.1% Step Time Lambda 34519000 690380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95558e+03 1.21824e+04 3.20088e+01 6.62961e+01 -9.12970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44007e+04 -1.52016e+04 -1.25663e+05 3.14592e+04 -9.42038e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 -1.94315e+01 1.82463e-04 DD step 34519499 load imb.: force 18.1% Step Time Lambda 34519500 690390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93788e+03 1.21671e+04 2.73191e+01 5.88740e+01 -9.05821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45686e+04 -1.52235e+04 -1.25183e+05 3.16009e+04 -9.35821e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 -3.33512e+01 2.11114e-04 DD step 34519999 load imb.: force 20.1% Step Time Lambda 34520000 690400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13039e+03 1.22399e+04 2.39997e+01 4.84631e+01 -9.13193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51901e+04 -1.53618e+04 -1.26428e+05 3.10427e+04 -9.53858e+04 Temperature Pressure (bar) Constr. rmsd 2.96938e+02 6.75932e+01 1.89082e-04 DD step 34520499 load imb.: force 22.1% Step Time Lambda 34520500 690410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91964e+03 1.22093e+04 2.23490e+01 8.08102e+01 -9.09465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48800e+04 -1.52509e+04 -1.25845e+05 3.16133e+04 -9.42319e+04 Temperature Pressure (bar) Constr. rmsd 3.02397e+02 9.94037e+01 1.88223e-04 DD step 34520999 load imb.: force 21.7% Step Time Lambda 34521000 690420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86770e+03 1.21830e+04 5.24687e+01 6.08876e+01 -9.09275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41454e+04 -1.51735e+04 -1.25082e+05 3.15546e+04 -9.35277e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 2.76944e+01 1.95652e-04 DD step 34521499 load imb.: force 26.7% Step Time Lambda 34521500 690430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92607e+03 1.21330e+04 2.46775e+01 7.41815e+01 -9.12642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44322e+04 -1.52355e+04 -1.25774e+05 3.17736e+04 -9.40003e+04 Temperature Pressure (bar) Constr. rmsd 3.03930e+02 2.35072e+01 2.10409e-04 DD step 34521999 load imb.: force 22.2% Step Time Lambda 34522000 690440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01150e+03 1.21218e+04 2.26508e+01 5.73292e+01 -9.07377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51655e+04 -1.52421e+04 -1.25932e+05 3.11721e+04 -9.47599e+04 Temperature Pressure (bar) Constr. rmsd 2.98176e+02 3.67936e+01 1.82850e-04 DD step 34522499 load imb.: force 19.7% Step Time Lambda 34522500 690450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04853e+03 1.22550e+04 2.08091e+01 8.37109e+01 -9.08099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44369e+04 -1.52695e+04 -1.25108e+05 3.15059e+04 -9.36023e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 -5.56527e+01 1.99949e-04 DD step 34522999 load imb.: force 18.6% Step Time Lambda 34523000 690460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18711e+03 1.22598e+04 3.66719e+01 8.12660e+01 -9.15258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46143e+04 -1.52325e+04 -1.25808e+05 3.11654e+04 -9.46422e+04 Temperature Pressure (bar) Constr. rmsd 2.98113e+02 -4.66052e+01 1.94998e-04 DD step 34523499 load imb.: force 23.2% Step Time Lambda 34523500 690470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00978e+03 1.23789e+04 3.22770e+01 7.11762e+01 -9.10775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47474e+04 -1.53477e+04 -1.25680e+05 3.10487e+04 -9.46317e+04 Temperature Pressure (bar) Constr. rmsd 2.96996e+02 -3.29321e+01 2.02264e-04 DD step 34523999 load imb.: force 19.7% Step Time Lambda 34524000 690480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99900e+03 1.22972e+04 3.02734e+01 5.92003e+01 -9.09076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46502e+04 -1.52498e+04 -1.25422e+05 3.16868e+04 -9.37351e+04 Temperature Pressure (bar) Constr. rmsd 3.03100e+02 9.29224e+01 1.88109e-04 DD step 34524499 load imb.: force 19.4% Step Time Lambda 34524500 690490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94949e+03 1.19693e+04 2.86448e+01 7.07914e+01 -9.09593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40981e+04 -1.50995e+04 -1.25139e+05 3.13381e+04 -9.38007e+04 Temperature Pressure (bar) Constr. rmsd 2.99764e+02 -4.27902e+01 2.00729e-04 DD step 34524999 load imb.: force 20.8% Step Time Lambda 34525000 690500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10382e+03 1.21511e+04 3.90734e+01 6.53265e+01 -9.12814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47283e+04 -1.52674e+04 -1.25918e+05 3.17756e+04 -9.41422e+04 Temperature Pressure (bar) Constr. rmsd 3.03949e+02 2.83544e+01 1.78831e-04 DD step 34525499 load imb.: force 20.8% Step Time Lambda 34525500 690510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18181e+03 1.20813e+04 4.34856e+01 5.19748e+01 -9.11033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52184e+04 -1.52045e+04 -1.26168e+05 3.19152e+04 -9.42524e+04 Temperature Pressure (bar) Constr. rmsd 3.05285e+02 6.04112e+01 2.10124e-04 DD step 34525999 load imb.: force 24.2% Step Time Lambda 34526000 690520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95586e+03 1.22040e+04 3.98796e+01 5.09237e+01 -9.13438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49900e+04 -1.52022e+04 -1.26285e+05 3.14699e+04 -9.48156e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 -7.41875e+01 1.94704e-04 DD step 34526499 load imb.: force 21.4% Step Time Lambda 34526500 690530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25946e+03 1.23639e+04 2.54020e+01 5.99965e+01 -9.13633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47576e+04 -1.54792e+04 -1.25891e+05 3.15831e+04 -9.43082e+04 Temperature Pressure (bar) Constr. rmsd 3.02108e+02 -5.24007e+01 2.06979e-04 DD step 34526999 load imb.: force 19.9% Step Time Lambda 34527000 690540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25065e+03 1.23758e+04 3.69700e+01 4.72463e+01 -9.13951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52317e+04 -1.52496e+04 -1.26166e+05 3.13507e+04 -9.48150e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 -1.12123e+01 1.99954e-04 DD step 34527499 load imb.: force 19.3% Step Time Lambda 34527500 690550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13265e+03 1.22089e+04 3.22732e+01 7.04900e+01 -9.10417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50899e+04 -1.52868e+04 -1.25974e+05 3.20655e+04 -9.39085e+04 Temperature Pressure (bar) Constr. rmsd 3.06722e+02 -1.81938e+00 1.97904e-04 DD step 34527999 load imb.: force 18.9% Step Time Lambda 34528000 690560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10156e+03 1.23797e+04 1.98208e+01 7.68422e+01 -9.10734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56631e+04 -1.54197e+04 -1.26578e+05 3.13601e+04 -9.52182e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 -2.18968e+00 1.86400e-04 DD step 34528499 load imb.: force 20.8% Step Time Lambda 34528500 690570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02319e+03 1.21694e+04 4.85414e+01 7.05478e+01 -9.14210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50414e+04 -1.53018e+04 -1.26452e+05 3.15467e+04 -9.49058e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 9.79793e+00 2.03244e-04 DD step 34528999 load imb.: force 21.5% Step Time Lambda 34529000 690580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98613e+03 1.23783e+04 2.58238e+01 5.71577e+01 -9.12954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48691e+04 -1.53091e+04 -1.26026e+05 3.14297e+04 -9.45964e+04 Temperature Pressure (bar) Constr. rmsd 3.00641e+02 -9.81163e+00 2.03757e-04 DD step 34529499 load imb.: force 20.3% Step Time Lambda 34529500 690590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12977e+03 1.19312e+04 3.86362e+01 6.65020e+01 -9.12063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44065e+04 -1.51333e+04 -1.25580e+05 3.08428e+04 -9.47372e+04 Temperature Pressure (bar) Constr. rmsd 2.95026e+02 -3.83907e+01 1.85384e-04 DD step 34529999 load imb.: force 17.3% Step Time Lambda 34530000 690600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16852e+03 1.22108e+04 2.05711e+01 6.67382e+01 -9.11299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49507e+04 -1.53336e+04 -1.25948e+05 3.12635e+04 -9.46841e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 -1.73156e+01 1.96064e-04 DD step 34530499 load imb.: force 19.9% Step Time Lambda 34530500 690610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94140e+03 1.24097e+04 2.63360e+01 5.08145e+01 -9.10414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47843e+04 -1.53252e+04 -1.25723e+05 3.15094e+04 -9.42132e+04 Temperature Pressure (bar) Constr. rmsd 3.01403e+02 -6.75918e+01 2.05215e-04 DD step 34530999 load imb.: force 24.3% Step Time Lambda 34531000 690620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05278e+03 1.21294e+04 2.99811e+01 5.42522e+01 -9.15209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50115e+04 -1.52720e+04 -1.26538e+05 3.15895e+04 -9.49485e+04 Temperature Pressure (bar) Constr. rmsd 3.02169e+02 -2.62854e+01 1.96550e-04 DD step 34531499 load imb.: force 22.0% Step Time Lambda 34531500 690630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01948e+03 1.22329e+04 3.28061e+01 6.41305e+01 -9.12647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48497e+04 -1.52703e+04 -1.26035e+05 3.17711e+04 -9.42643e+04 Temperature Pressure (bar) Constr. rmsd 3.03906e+02 4.33485e+01 2.06023e-04 DD step 34531999 load imb.: force 18.5% Step Time Lambda 34532000 690640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91796e+03 1.21714e+04 2.46244e+01 8.90188e+01 -9.08936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52397e+04 -1.52454e+04 -1.26176e+05 3.16239e+04 -9.45518e+04 Temperature Pressure (bar) Constr. rmsd 3.02498e+02 -4.20271e+01 1.87460e-04 DD step 34532499 load imb.: force 23.4% Step Time Lambda 34532500 690650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03266e+03 1.22130e+04 4.48825e+01 6.59873e+01 -9.08365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55805e+04 -1.52917e+04 -1.26352e+05 3.13009e+04 -9.50513e+04 Temperature Pressure (bar) Constr. rmsd 2.99408e+02 3.87672e+01 2.12326e-04 DD step 34532999 load imb.: force 22.6% Step Time Lambda 34533000 690660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06817e+03 1.23517e+04 4.26257e+01 4.02198e+01 -9.11902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49936e+04 -1.53400e+04 -1.26021e+05 3.16208e+04 -9.44002e+04 Temperature Pressure (bar) Constr. rmsd 3.02468e+02 5.80020e+01 2.08322e-04 DD step 34533499 load imb.: force 23.5% Step Time Lambda 34533500 690670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97862e+03 1.23637e+04 2.47978e+01 7.64468e+01 -9.16372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53236e+04 -1.52422e+04 -1.26759e+05 3.12809e+04 -9.54784e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 2.83764e+01 2.05227e-04 DD step 34533999 load imb.: force 19.8% Step Time Lambda 34534000 690680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88882e+03 1.20654e+04 3.57802e+01 5.19492e+01 -9.05486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44018e+04 -1.51129e+04 -1.25021e+05 3.12778e+04 -9.37434e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 -1.32919e+02 2.11802e-04 DD step 34534499 load imb.: force 27.5% Step Time Lambda 34534500 690690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98845e+03 1.22109e+04 2.12965e+01 6.65693e+01 -9.10378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40314e+04 -1.50910e+04 -1.24873e+05 3.13803e+04 -9.34925e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 2.65207e+01 1.87561e-04 DD step 34534999 load imb.: force 21.2% Step Time Lambda 34535000 690700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00182e+03 1.24063e+04 4.14625e+01 5.73543e+01 -9.04996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55077e+04 -1.54173e+04 -1.25918e+05 3.13418e+04 -9.45759e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 6.83879e+01 2.05580e-04 DD step 34535499 load imb.: force 20.3% Step Time Lambda 34535500 690710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18784e+03 1.21239e+04 3.09867e+01 6.73407e+01 -9.10721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48478e+04 -1.53580e+04 -1.25868e+05 3.13797e+04 -9.44883e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 -1.67496e+01 1.83726e-04 DD step 34535999 load imb.: force 22.1% Step Time Lambda 34536000 690720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92610e+03 1.24138e+04 2.37364e+01 4.66184e+01 -9.07091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52812e+04 -1.52863e+04 -1.25866e+05 3.09945e+04 -9.48718e+04 Temperature Pressure (bar) Constr. rmsd 2.96478e+02 5.96263e+00 1.99176e-04 DD step 34536499 load imb.: force 23.9% Step Time Lambda 34536500 690730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26949e+03 1.24632e+04 3.21654e+01 6.89097e+01 -9.14095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56275e+04 -1.54009e+04 -1.26604e+05 3.14515e+04 -9.51526e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 8.49217e+00 1.81536e-04 DD step 34536999 load imb.: force 20.7% Step Time Lambda 34537000 690740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89042e+03 1.23656e+04 2.29168e+01 5.22164e+01 -9.09942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48109e+04 -1.51729e+04 -1.25647e+05 3.12161e+04 -9.44307e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 -2.05330e+01 2.04304e-04 DD step 34537499 load imb.: force 19.2% Step Time Lambda 34537500 690750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08026e+03 1.23373e+04 2.75219e+01 3.62597e+01 -9.12334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45758e+04 -1.52170e+04 -1.25545e+05 3.15464e+04 -9.39985e+04 Temperature Pressure (bar) Constr. rmsd 3.01756e+02 -4.35731e+01 2.02546e-04 DD step 34537999 load imb.: force 23.4% Step Time Lambda 34538000 690760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08570e+03 1.23228e+04 2.57080e+01 5.07608e+01 -9.08588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48218e+04 -1.52034e+04 -1.25399e+05 3.10937e+04 -9.43052e+04 Temperature Pressure (bar) Constr. rmsd 2.97427e+02 -4.77037e+01 1.94510e-04 DD step 34538499 load imb.: force 24.0% Step Time Lambda 34538500 690770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91674e+03 1.22562e+04 1.89903e+01 9.04349e+01 -9.13141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49629e+04 -1.51526e+04 -1.26147e+05 3.14062e+04 -9.47410e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 -7.26116e+01 1.85976e-04 DD step 34538999 load imb.: force 20.5% Step Time Lambda 34539000 690780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82934e+03 1.22934e+04 2.44500e+01 5.74735e+01 -9.05286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47722e+04 -1.52145e+04 -1.25311e+05 3.13362e+04 -9.39745e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 7.45872e+01 2.10929e-04 DD step 34539499 load imb.: force 18.7% Step Time Lambda 34539500 690790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22318e+03 1.23506e+04 3.03001e+01 5.01854e+01 -9.11148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47624e+04 -1.54159e+04 -1.25639e+05 3.18086e+04 -9.38302e+04 Temperature Pressure (bar) Constr. rmsd 3.04265e+02 -7.28673e+01 2.02208e-04 DD step 34539999 load imb.: force 25.0% Step Time Lambda 34540000 690800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16363e+03 1.22798e+04 3.78290e+01 4.92774e+01 -9.13558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50277e+04 -1.52414e+04 -1.26094e+05 3.12665e+04 -9.48279e+04 Temperature Pressure (bar) Constr. rmsd 2.99079e+02 1.18518e+01 1.95725e-04 DD step 34540499 load imb.: force 23.5% Step Time Lambda 34540500 690810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04158e+03 1.22088e+04 2.51061e+01 5.98437e+01 -9.09036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47792e+04 -1.52637e+04 -1.25611e+05 3.13716e+04 -9.42396e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 -3.17666e+01 1.93923e-04 DD step 34540999 load imb.: force 23.2% Step Time Lambda 34541000 690820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03005e+03 1.25615e+04 1.97474e+01 6.76902e+01 -9.10648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50306e+04 -1.53575e+04 -1.25774e+05 3.14012e+04 -9.43728e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 -1.31092e+02 2.00471e-04 DD step 34541499 load imb.: force 25.9% Step Time Lambda 34541500 690830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03966e+03 1.21829e+04 3.17043e+01 4.36780e+01 -9.13073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43678e+04 -1.52141e+04 -1.25591e+05 3.07617e+04 -9.48296e+04 Temperature Pressure (bar) Constr. rmsd 2.94251e+02 6.95962e+00 1.91549e-04 DD step 34541999 load imb.: force 19.9% Step Time Lambda 34542000 690840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16538e+03 1.21100e+04 2.71783e+01 7.96420e+01 -9.12853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48197e+04 -1.52530e+04 -1.25976e+05 3.09271e+04 -9.50487e+04 Temperature Pressure (bar) Constr. rmsd 2.95833e+02 8.84301e+01 1.90409e-04 DD step 34542499 load imb.: force 19.2% Step Time Lambda 34542500 690850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01272e+03 1.22998e+04 2.07386e+01 4.81333e+01 -9.10415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51304e+04 -1.53698e+04 -1.26160e+05 3.12828e+04 -9.48775e+04 Temperature Pressure (bar) Constr. rmsd 2.99235e+02 8.68582e+01 1.92432e-04 DD step 34542999 load imb.: force 17.1% Step Time Lambda 34543000 690860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97514e+03 1.20647e+04 1.98274e+01 6.23386e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45133e+04 -1.52681e+04 -1.25673e+05 3.15843e+04 -9.40890e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 -2.93962e+01 1.99317e-04 DD step 34543499 load imb.: force 21.1% Step Time Lambda 34543500 690870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00570e+03 1.20283e+04 2.59205e+01 7.72399e+01 -9.13266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42488e+04 -1.50486e+04 -1.25487e+05 3.09600e+04 -9.45268e+04 Temperature Pressure (bar) Constr. rmsd 2.96148e+02 -6.04896e+01 1.94298e-04 DD step 34543999 load imb.: force 20.3% Step Time Lambda 34544000 690880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97397e+03 1.25531e+04 2.70967e+01 7.12965e+01 -9.10245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50161e+04 -1.52560e+04 -1.25671e+05 3.15339e+04 -9.41372e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 -5.53513e+01 1.99549e-04 DD step 34544499 load imb.: force 28.3% Step Time Lambda 34544500 690890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98725e+03 1.23823e+04 1.48346e+01 8.39681e+01 -9.11072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43190e+04 -1.51794e+04 -1.25137e+05 3.17177e+04 -9.34196e+04 Temperature Pressure (bar) Constr. rmsd 3.03395e+02 -4.70730e+01 1.92361e-04 DD step 34544999 load imb.: force 18.6% Step Time Lambda 34545000 690900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99453e+03 1.22899e+04 4.39633e+01 5.03800e+01 -9.07732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54444e+04 -1.53505e+04 -1.26189e+05 3.13749e+04 -9.48144e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 -2.33594e+01 1.96956e-04 DD step 34545499 load imb.: force 19.2% Step Time Lambda 34545500 690910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99045e+03 1.23698e+04 2.02600e+01 5.02165e+01 -9.11541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51743e+04 -1.52858e+04 -1.26184e+05 3.17547e+04 -9.44289e+04 Temperature Pressure (bar) Constr. rmsd 3.03749e+02 -5.56454e+01 2.00916e-04 DD step 34545999 load imb.: force 21.3% Step Time Lambda 34546000 690920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07619e+03 1.20388e+04 4.13574e+01 5.93747e+01 -9.11468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49446e+04 -1.51368e+04 -1.26012e+05 3.14007e+04 -9.46117e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 -7.10622e+00 1.97423e-04 DD step 34546499 load imb.: force 22.5% Step Time Lambda 34546500 690930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05720e+03 1.23032e+04 2.38862e+01 5.94309e+01 -9.09379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54814e+04 -1.52694e+04 -1.26245e+05 3.11784e+04 -9.50666e+04 Temperature Pressure (bar) Constr. rmsd 2.98237e+02 4.48915e+01 1.94522e-04 DD step 34546999 load imb.: force 30.4% Step Time Lambda 34547000 690940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00322e+03 1.23785e+04 3.03347e+01 4.48382e+01 -9.12329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45714e+04 -1.53059e+04 -1.25653e+05 3.10953e+04 -9.45581e+04 Temperature Pressure (bar) Constr. rmsd 2.97441e+02 -4.41870e+00 1.87699e-04 DD step 34547499 load imb.: force 21.5% Step Time Lambda 34547500 690950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00582e+03 1.22189e+04 3.63780e+01 4.46966e+01 -9.07868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47288e+04 -1.51475e+04 -1.25357e+05 3.13765e+04 -9.39808e+04 Temperature Pressure (bar) Constr. rmsd 3.00132e+02 7.29777e+01 2.03451e-04 DD step 34547999 load imb.: force 23.9% Step Time Lambda 34548000 690960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01459e+03 1.22821e+04 3.15640e+01 6.42545e+01 -9.07440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48696e+04 -1.52537e+04 -1.25475e+05 3.13387e+04 -9.41362e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 -5.31035e+01 1.78747e-04 DD step 34548499 load imb.: force 20.7% Step Time Lambda 34548500 690970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93366e+03 1.21723e+04 3.14630e+01 4.45407e+01 -9.13183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48543e+04 -1.51633e+04 -1.26154e+05 3.15726e+04 -9.45813e+04 Temperature Pressure (bar) Constr. rmsd 3.02008e+02 3.14072e-01 1.99999e-04 DD step 34548999 load imb.: force 26.3% Step Time Lambda 34549000 690980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08499e+03 1.19828e+04 3.16563e+01 5.00171e+01 -9.08513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44665e+04 -1.52096e+04 -1.25378e+05 3.13701e+04 -9.40080e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 1.19513e+01 1.99435e-04 DD step 34549499 load imb.: force 25.7% Step Time Lambda 34549500 690990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12672e+03 1.21499e+04 2.40942e+01 7.11114e+01 -9.09210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46483e+04 -1.52328e+04 -1.25430e+05 3.10200e+04 -9.44102e+04 Temperature Pressure (bar) Constr. rmsd 2.96722e+02 4.80421e+01 1.95852e-04 DD step 34549999 load imb.: force 22.1% Step Time Lambda 34550000 691000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98334e+03 1.23528e+04 1.57374e+01 6.77160e+01 -9.11914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49659e+04 -1.52191e+04 -1.25957e+05 3.12331e+04 -9.47237e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 -1.10277e+01 1.86552e-04 DD step 34550499 load imb.: force 25.6% Step Time Lambda 34550500 691010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09105e+03 1.23860e+04 1.97657e+01 5.86092e+01 -9.08598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47964e+04 -1.52734e+04 -1.25374e+05 3.10982e+04 -9.42759e+04 Temperature Pressure (bar) Constr. rmsd 2.97469e+02 4.51053e+01 2.00591e-04 DD step 34550999 load imb.: force 21.5% Step Time Lambda 34551000 691020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92398e+03 1.23017e+04 2.83465e+01 6.11637e+01 -9.10226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49067e+04 -1.51969e+04 -1.25811e+05 3.07756e+04 -9.50355e+04 Temperature Pressure (bar) Constr. rmsd 2.94384e+02 6.64912e+01 1.81069e-04 DD step 34551499 load imb.: force 24.8% Step Time Lambda 34551500 691030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85173e+03 1.19808e+04 3.49234e+01 4.27258e+01 -9.11119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48471e+04 -1.50003e+04 -1.26049e+05 3.16728e+04 -9.43762e+04 Temperature Pressure (bar) Constr. rmsd 3.02966e+02 7.92434e+01 2.07062e-04 DD step 34551999 load imb.: force 22.3% Step Time Lambda 34552000 691040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13697e+03 1.24383e+04 2.76573e+01 7.73482e+01 -9.11908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50720e+04 -1.53051e+04 -1.25888e+05 3.14995e+04 -9.43880e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 2.59790e+01 1.88778e-04 DD step 34552499 load imb.: force 24.6% Step Time Lambda 34552500 691050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99175e+03 1.22395e+04 2.44224e+01 4.93560e+01 -9.06664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50415e+04 -1.50711e+04 -1.25474e+05 3.13145e+04 -9.41594e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 -1.44914e+01 2.05355e-04 DD step 34552999 load imb.: force 23.4% Step Time Lambda 34553000 691060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08598e+03 1.21585e+04 2.51234e+01 6.46170e+01 -9.12376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45627e+04 -1.51952e+04 -1.25661e+05 3.14030e+04 -9.42582e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 2.29871e+01 1.99869e-04 DD step 34553499 load imb.: force 19.0% Step Time Lambda 34553500 691070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18849e+03 1.22669e+04 2.18736e+01 5.29304e+01 -9.13389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46549e+04 -1.52932e+04 -1.25757e+05 3.13414e+04 -9.44153e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 -5.72255e-02 2.09026e-04 DD step 34553999 load imb.: force 20.9% Step Time Lambda 34554000 691080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07632e+03 1.24518e+04 2.53837e+01 6.78880e+01 -9.13394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52772e+04 -1.53251e+04 -1.26320e+05 3.18151e+04 -9.45052e+04 Temperature Pressure (bar) Constr. rmsd 3.04327e+02 -6.00970e+01 1.93779e-04 DD step 34554499 load imb.: force 24.5% Step Time Lambda 34554500 691090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03591e+03 1.21488e+04 1.71407e+01 5.25816e+01 -9.14740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48647e+04 -1.52192e+04 -1.26304e+05 3.14370e+04 -9.48666e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 1.90308e+01 1.88454e-04 DD step 34554999 load imb.: force 19.9% Step Time Lambda 34555000 691100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12684e+03 1.23965e+04 3.39042e+01 8.20472e+01 -9.17538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40791e+04 -1.52996e+04 -1.25493e+05 3.13943e+04 -9.40990e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 -5.15299e+01 1.92838e-04 DD step 34555499 load imb.: force 17.5% Step Time Lambda 34555500 691110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19514e+03 1.20098e+04 3.21259e+01 5.60270e+01 -9.12316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45899e+04 -1.52298e+04 -1.25758e+05 3.12333e+04 -9.45249e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 -4.34255e+01 1.93544e-04 DD step 34555999 load imb.: force 18.0% Step Time Lambda 34556000 691120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95981e+03 1.21588e+04 2.75879e+01 5.76540e+01 -9.10792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48361e+04 -1.52159e+04 -1.25927e+05 3.14035e+04 -9.45238e+04 Temperature Pressure (bar) Constr. rmsd 3.00390e+02 8.85464e+01 1.96654e-04 DD step 34556499 load imb.: force 22.9% Step Time Lambda 34556500 691130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05150e+03 1.22480e+04 2.24950e+01 5.49615e+01 -9.10552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47090e+04 -1.52279e+04 -1.25615e+05 3.15153e+04 -9.40998e+04 Temperature Pressure (bar) Constr. rmsd 3.01459e+02 2.97751e+01 2.07570e-04 DD step 34556999 load imb.: force 17.4% Step Time Lambda 34557000 691140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93582e+03 1.22360e+04 3.30406e+01 7.12936e+01 -9.16199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50198e+04 -1.52431e+04 -1.26607e+05 3.16964e+04 -9.49103e+04 Temperature Pressure (bar) Constr. rmsd 3.03191e+02 4.39706e+01 2.01059e-04 DD step 34557499 load imb.: force 24.8% Step Time Lambda 34557500 691150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06735e+03 1.23183e+04 3.05398e+01 5.29387e+01 -9.17981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43928e+04 -1.50814e+04 -1.25803e+05 3.11988e+04 -9.46044e+04 Temperature Pressure (bar) Constr. rmsd 2.98432e+02 1.10265e+01 1.83830e-04 DD step 34557999 load imb.: force 26.7% Step Time Lambda 34558000 691160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19349e+03 1.18503e+04 3.09467e+01 6.57520e+01 -9.13698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41111e+04 -1.52428e+04 -1.25583e+05 3.13702e+04 -9.42130e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 4.01066e+01 2.01830e-04 DD step 34558499 load imb.: force 20.7% Step Time Lambda 34558500 691170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27818e+03 1.25001e+04 2.15388e+01 8.72213e+01 -9.13798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51977e+04 -1.54308e+04 -1.26121e+05 3.16624e+04 -9.44589e+04 Temperature Pressure (bar) Constr. rmsd 3.02866e+02 -6.71290e+01 2.00829e-04 DD step 34558999 load imb.: force 24.6% Step Time Lambda 34559000 691180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14220e+03 1.23995e+04 1.38688e+01 7.86768e+01 -9.12256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50236e+04 -1.52621e+04 -1.25877e+05 3.16953e+04 -9.41818e+04 Temperature Pressure (bar) Constr. rmsd 3.03181e+02 -4.76899e+00 1.97531e-04 DD step 34559499 load imb.: force 21.4% Step Time Lambda 34559500 691190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96323e+03 1.23599e+04 2.44845e+01 7.15452e+01 -9.06279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54342e+04 -1.53446e+04 -1.25988e+05 3.16059e+04 -9.43816e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 6.47503e+01 1.96889e-04 DD step 34559999 load imb.: force 23.5% Step Time Lambda 34560000 691200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06820e+03 1.21691e+04 2.95039e+01 4.23760e+01 -9.11046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42155e+04 -1.51420e+04 -1.25153e+05 3.14045e+04 -9.37484e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 2.43605e+01 1.91768e-04 DD step 34560499 load imb.: force 23.2% Step Time Lambda 34560500 691210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04777e+03 1.23700e+04 2.13553e+01 7.46061e+01 -9.09418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53000e+04 -1.52757e+04 -1.26004e+05 3.11988e+04 -9.48050e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 3.77891e+01 1.93704e-04 DD step 34560999 load imb.: force 18.7% Step Time Lambda 34561000 691220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05935e+03 1.22378e+04 2.40680e+01 5.43335e+01 -9.08274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52040e+04 -1.52968e+04 -1.25953e+05 3.14898e+04 -9.44629e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 2.93860e+01 1.88689e-04 DD step 34561499 load imb.: force 18.3% Step Time Lambda 34561500 691230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78780e+03 1.23021e+04 2.69274e+01 5.62124e+01 -9.11660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52330e+04 -1.50784e+04 -1.26304e+05 3.11068e+04 -9.51975e+04 Temperature Pressure (bar) Constr. rmsd 2.97551e+02 3.16337e+01 1.98571e-04 DD step 34561999 load imb.: force 19.1% Step Time Lambda 34562000 691240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13183e+03 1.23909e+04 2.08598e+01 4.97496e+01 -9.13013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50710e+04 -1.52177e+04 -1.25997e+05 3.19481e+04 -9.40486e+04 Temperature Pressure (bar) Constr. rmsd 3.05599e+02 4.03155e+01 2.06291e-04 DD step 34562499 load imb.: force 17.5% Step Time Lambda 34562500 691250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04274e+03 1.22431e+04 3.89005e+01 7.14879e+01 -9.14706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43099e+04 -1.52562e+04 -1.25641e+05 3.12885e+04 -9.43520e+04 Temperature Pressure (bar) Constr. rmsd 2.99289e+02 2.47419e+01 1.86290e-04 DD step 34562999 load imb.: force 18.2% Step Time Lambda 34563000 691260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02818e+03 1.22774e+04 2.15786e+01 7.18878e+01 -9.15090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44513e+04 -1.52617e+04 -1.25823e+05 3.14527e+04 -9.43704e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 -4.13274e+01 2.04168e-04 DD step 34563499 load imb.: force 24.8% Step Time Lambda 34563500 691270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15403e+03 1.21520e+04 1.62778e+01 6.95359e+01 -9.16664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46802e+04 -1.53738e+04 -1.26329e+05 3.12092e+04 -9.51194e+04 Temperature Pressure (bar) Constr. rmsd 2.98532e+02 -1.04903e+02 1.97745e-04 DD step 34563999 load imb.: force 23.0% Step Time Lambda 34564000 691280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99160e+03 1.20950e+04 1.80778e+01 5.42863e+01 -9.11237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43585e+04 -1.52654e+04 -1.25589e+05 3.13605e+04 -9.42282e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 -4.36911e+01 1.99003e-04 DD step 34564499 load imb.: force 18.8% Step Time Lambda 34564500 691290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98488e+03 1.23505e+04 3.67306e+01 5.76031e+01 -9.11399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49278e+04 -1.53084e+04 -1.25946e+05 3.16935e+04 -9.42529e+04 Temperature Pressure (bar) Constr. rmsd 3.03164e+02 -2.64267e+01 1.95875e-04 DD step 34564999 load imb.: force 20.1% Step Time Lambda 34565000 691300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99824e+03 1.22200e+04 2.45792e+01 6.75639e+01 -9.10169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42315e+04 -1.52175e+04 -1.25156e+05 3.14488e+04 -9.37068e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 -6.19967e+01 1.96527e-04 DD step 34565499 load imb.: force 18.0% Step Time Lambda 34565500 691310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08204e+03 1.23949e+04 3.27820e+01 6.08568e+01 -9.07928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49909e+04 -1.53345e+04 -1.25548e+05 3.13683e+04 -9.41794e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 -2.32922e+01 2.04157e-04 DD step 34565999 load imb.: force 20.4% Step Time Lambda 34566000 691320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05028e+03 1.23913e+04 1.51268e+01 4.00432e+01 -9.14695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48215e+04 -1.53592e+04 -1.26154e+05 3.11564e+04 -9.49972e+04 Temperature Pressure (bar) Constr. rmsd 2.98026e+02 2.98813e+01 1.84214e-04 DD step 34566499 load imb.: force 21.3% Step Time Lambda 34566500 691330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18796e+03 1.22039e+04 3.26098e+01 5.21692e+01 -9.12199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43679e+04 -1.52718e+04 -1.25383e+05 3.10836e+04 -9.42993e+04 Temperature Pressure (bar) Constr. rmsd 2.97329e+02 5.12038e+01 2.00236e-04 DD step 34566999 load imb.: force 25.1% Step Time Lambda 34567000 691340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97691e+03 1.21136e+04 3.83233e+01 9.57847e+01 -9.13072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48324e+04 -1.51601e+04 -1.26075e+05 3.06743e+04 -9.54008e+04 Temperature Pressure (bar) Constr. rmsd 2.93414e+02 -3.50996e+00 1.81573e-04 DD step 34567499 load imb.: force 20.6% Step Time Lambda 34567500 691350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01580e+03 1.23393e+04 4.12174e+01 7.91138e+01 -9.10142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55561e+04 -1.53596e+04 -1.26454e+05 3.10265e+04 -9.54280e+04 Temperature Pressure (bar) Constr. rmsd 2.96783e+02 5.75876e+01 1.89837e-04 DD step 34567999 load imb.: force 23.2% Step Time Lambda 34568000 691360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01498e+03 1.22256e+04 2.73672e+01 5.65272e+01 -9.11357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46608e+04 -1.52168e+04 -1.25689e+05 3.17318e+04 -9.39572e+04 Temperature Pressure (bar) Constr. rmsd 3.03530e+02 -2.97609e+00 2.06092e-04 DD step 34568499 load imb.: force 19.0% Step Time Lambda 34568500 691370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15269e+03 1.22777e+04 4.94271e+01 6.09620e+01 -9.10735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48928e+04 -1.53129e+04 -1.25738e+05 3.11911e+04 -9.45472e+04 Temperature Pressure (bar) Constr. rmsd 2.98358e+02 -9.86188e+00 2.02591e-04 DD step 34568999 load imb.: force 19.5% Step Time Lambda 34569000 691380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05388e+03 1.20230e+04 2.95146e+01 5.27908e+01 -9.10372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47127e+04 -1.53446e+04 -1.25935e+05 3.14307e+04 -9.45047e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 2.30311e+01 1.80959e-04 DD step 34569499 load imb.: force 24.7% Step Time Lambda 34569500 691390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95978e+03 1.22625e+04 3.62818e+01 5.21218e+01 -9.15008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51796e+04 -1.53796e+04 -1.26749e+05 3.17753e+04 -9.49739e+04 Temperature Pressure (bar) Constr. rmsd 3.03947e+02 1.88683e+01 2.03690e-04 DD step 34569999 load imb.: force 18.6% Step Time Lambda 34570000 691400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06385e+03 1.23387e+04 2.51754e+01 4.92835e+01 -9.13071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48420e+04 -1.52747e+04 -1.25947e+05 3.14105e+04 -9.45364e+04 Temperature Pressure (bar) Constr. rmsd 3.00456e+02 6.01319e+01 1.90976e-04 DD step 34570499 load imb.: force 22.1% Step Time Lambda 34570500 691410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05237e+03 1.21389e+04 4.34056e+01 4.84699e+01 -9.10004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52972e+04 -1.52364e+04 -1.26251e+05 3.10141e+04 -9.52368e+04 Temperature Pressure (bar) Constr. rmsd 2.96665e+02 5.35981e+01 1.94165e-04 DD step 34570999 load imb.: force 22.1% Step Time Lambda 34571000 691420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09890e+03 1.25833e+04 3.62440e+01 5.96561e+01 -9.14804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56992e+04 -1.53725e+04 -1.26774e+05 3.14524e+04 -9.53216e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 9.18624e+01 1.95823e-04 DD step 34571499 load imb.: force 23.5% Step Time Lambda 34571500 691430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03258e+03 1.21766e+04 3.84199e+01 5.43401e+01 -9.12534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50610e+04 -1.51794e+04 -1.26192e+05 3.15762e+04 -9.46157e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 1.57045e+02 1.90135e-04 DD step 34571999 load imb.: force 22.0% Step Time Lambda 34572000 691440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97120e+03 1.20328e+04 3.17403e+01 4.60712e+01 -9.13193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44584e+04 -1.50822e+04 -1.25778e+05 3.17080e+04 -9.40700e+04 Temperature Pressure (bar) Constr. rmsd 3.03302e+02 -6.51053e+01 1.88120e-04 DD step 34572499 load imb.: force 22.3% Step Time Lambda 34572500 691450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02663e+03 1.22908e+04 3.38460e+01 6.30484e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48521e+04 -1.52560e+04 -1.25988e+05 3.18251e+04 -9.41629e+04 Temperature Pressure (bar) Constr. rmsd 3.04423e+02 -3.73821e+01 2.00446e-04 DD step 34572999 load imb.: force 28.0% Step Time Lambda 34573000 691460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01740e+03 1.20916e+04 3.27626e+01 7.61572e+01 -9.13211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42960e+04 -1.51498e+04 -1.25549e+05 3.16434e+04 -9.39056e+04 Temperature Pressure (bar) Constr. rmsd 3.02684e+02 -1.98478e+01 1.92921e-04 DD step 34573499 load imb.: force 22.2% Step Time Lambda 34573500 691470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16951e+03 1.23619e+04 2.95033e+01 4.67463e+01 -9.15078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56111e+04 -1.53239e+04 -1.26835e+05 3.10628e+04 -9.57723e+04 Temperature Pressure (bar) Constr. rmsd 2.97131e+02 2.97692e+01 2.05925e-04 DD step 34573999 load imb.: force 19.4% Step Time Lambda 34574000 691480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93191e+03 1.22095e+04 3.39602e+01 5.83294e+01 -9.12467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47138e+04 -1.51791e+04 -1.25906e+05 3.18060e+04 -9.40999e+04 Temperature Pressure (bar) Constr. rmsd 3.04240e+02 3.41581e+01 2.14452e-04 DD step 34574499 load imb.: force 22.9% Step Time Lambda 34574500 691490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18800e+03 1.21241e+04 4.75746e+01 6.96775e+01 -9.11599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52562e+04 -1.52323e+04 -1.26219e+05 3.15894e+04 -9.46297e+04 Temperature Pressure (bar) Constr. rmsd 3.02168e+02 8.68320e+01 1.93377e-04 DD step 34574999 load imb.: force 21.9% Step Time Lambda 34575000 691500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03436e+03 1.22448e+04 2.24276e+01 5.86127e+01 -9.06916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48210e+04 -1.52716e+04 -1.25424e+05 3.19022e+04 -9.35218e+04 Temperature Pressure (bar) Constr. rmsd 3.05160e+02 -2.12758e+01 1.93475e-04 DD step 34575499 load imb.: force 22.4% Step Time Lambda 34575500 691510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22688e+03 1.22725e+04 2.29046e+01 7.30227e+01 -9.08761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47966e+04 -1.52714e+04 -1.25349e+05 3.13686e+04 -9.39801e+04 Temperature Pressure (bar) Constr. rmsd 3.00056e+02 -3.79800e+01 2.01401e-04 DD step 34575999 load imb.: force 18.8% Step Time Lambda 34576000 691520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19744e+03 1.22410e+04 1.91692e+01 6.17051e+01 -9.09556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44105e+04 -1.52023e+04 -1.25049e+05 3.15721e+04 -9.34769e+04 Temperature Pressure (bar) Constr. rmsd 3.02002e+02 7.63405e+01 1.97037e-04 DD step 34576499 load imb.: force 21.7% Step Time Lambda 34576500 691530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08371e+03 1.23683e+04 3.09936e+01 6.87530e+01 -9.12854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53292e+04 -1.53614e+04 -1.26424e+05 3.15796e+04 -9.48447e+04 Temperature Pressure (bar) Constr. rmsd 3.02074e+02 -2.68589e+01 2.03372e-04 DD step 34576999 load imb.: force 16.3% Step Time Lambda 34577000 691540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14041e+03 1.23113e+04 3.36212e+01 5.63291e+01 -9.16049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50279e+04 -1.53891e+04 -1.26480e+05 3.10778e+04 -9.54023e+04 Temperature Pressure (bar) Constr. rmsd 2.97275e+02 -9.19731e+01 1.82689e-04 DD step 34577499 load imb.: force 24.4% Step Time Lambda 34577500 691550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15341e+03 1.23882e+04 3.41585e+01 7.34285e+01 -9.13450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57091e+04 -1.53369e+04 -1.26742e+05 3.18955e+04 -9.48464e+04 Temperature Pressure (bar) Constr. rmsd 3.05096e+02 7.92492e+00 2.01484e-04 DD step 34577999 load imb.: force 21.6% Step Time Lambda 34578000 691560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23735e+03 1.22303e+04 3.94793e+01 7.33529e+01 -9.11892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54908e+04 -1.53778e+04 -1.26477e+05 3.14247e+04 -9.50527e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 3.39336e+01 1.96941e-04 DD step 34578499 load imb.: force 24.9% Step Time Lambda 34578500 691570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27616e+03 1.23875e+04 2.58531e+01 4.63367e+01 -9.14168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50750e+04 -1.52704e+04 -1.26026e+05 3.12619e+04 -9.47645e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 -1.35647e+01 2.07447e-04 DD step 34578999 load imb.: force 23.3% Step Time Lambda 34579000 691580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20523e+03 1.25396e+04 2.36710e+01 4.71111e+01 -9.09229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48171e+04 -1.54494e+04 -1.25374e+05 3.13301e+04 -9.40438e+04 Temperature Pressure (bar) Constr. rmsd 2.99688e+02 -5.34257e+01 2.02670e-04 DD step 34579499 load imb.: force 19.8% Step Time Lambda 34579500 691590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99129e+03 1.22413e+04 3.51799e+01 7.20290e+01 -9.05656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53335e+04 -1.52971e+04 -1.25856e+05 3.16549e+04 -9.42014e+04 Temperature Pressure (bar) Constr. rmsd 3.02795e+02 7.32962e+01 1.92159e-04 DD step 34579999 load imb.: force 22.0% Step Time Lambda 34580000 691600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09489e+03 1.24431e+04 2.99535e+01 4.80848e+01 -9.17620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45089e+04 -1.53280e+04 -1.25983e+05 3.19487e+04 -9.40341e+04 Temperature Pressure (bar) Constr. rmsd 3.05605e+02 -8.27746e+01 2.09697e-04 DD step 34580499 load imb.: force 23.8% Step Time Lambda 34580500 691610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19936e+03 1.21979e+04 2.74281e+01 5.59944e+01 -9.13811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51216e+04 -1.52418e+04 -1.26264e+05 3.13538e+04 -9.49100e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 -4.28322e+01 2.00371e-04 DD step 34580999 load imb.: force 26.8% Step Time Lambda 34581000 691620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30984e+03 1.20923e+04 2.49728e+01 7.73632e+01 -9.11328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47951e+04 -1.52751e+04 -1.25698e+05 3.14320e+04 -9.42665e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 1.43618e+01 1.93536e-04 DD step 34581499 load imb.: force 21.1% Step Time Lambda 34581500 691630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95614e+03 1.23203e+04 2.75315e+01 4.48016e+01 -9.16570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43023e+04 -1.52642e+04 -1.25875e+05 3.17070e+04 -9.41676e+04 Temperature Pressure (bar) Constr. rmsd 3.03293e+02 -6.02186e+00 1.95477e-04 DD step 34581999 load imb.: force 29.8% Step Time Lambda 34582000 691640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95673e+03 1.23266e+04 3.44800e+01 5.83298e+01 -9.11734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44149e+04 -1.51846e+04 -1.25397e+05 3.10198e+04 -9.43771e+04 Temperature Pressure (bar) Constr. rmsd 2.96719e+02 -1.80706e+01 2.07487e-04 DD step 34582499 load imb.: force 21.8% Step Time Lambda 34582500 691650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98633e+03 1.23311e+04 1.87938e+01 6.75744e+01 -9.17116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43322e+04 -1.52300e+04 -1.25870e+05 3.14756e+04 -9.43945e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 2.35837e+00 1.86118e-04 DD step 34582999 load imb.: force 21.4% Step Time Lambda 34583000 691660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10333e+03 1.21750e+04 2.58378e+01 7.03808e+01 -9.12842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49725e+04 -1.52163e+04 -1.26098e+05 3.18450e+04 -9.42534e+04 Temperature Pressure (bar) Constr. rmsd 3.04613e+02 7.74276e+01 1.86739e-04 DD step 34583499 load imb.: force 16.5% Step Time Lambda 34583500 691670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31533e+03 1.23665e+04 3.57323e+01 6.31127e+01 -9.14695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49442e+04 -1.54266e+04 -1.26060e+05 3.19638e+04 -9.40958e+04 Temperature Pressure (bar) Constr. rmsd 3.05750e+02 2.86813e+01 2.01740e-04 DD step 34583999 load imb.: force 24.8% Step Time Lambda 34584000 691680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06907e+03 1.22707e+04 2.49955e+01 9.99765e+01 -9.15968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44122e+04 -1.52775e+04 -1.25822e+05 3.11866e+04 -9.46353e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 -7.03134e+01 2.00649e-04 DD step 34584499 load imb.: force 20.2% Step Time Lambda 34584500 691690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21871e+03 1.23097e+04 3.99850e+01 5.66813e+01 -9.18965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43472e+04 -1.52506e+04 -1.25869e+05 3.13018e+04 -9.45675e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 -9.27711e+01 1.92487e-04 DD step 34584999 load imb.: force 21.8% Step Time Lambda 34585000 691700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90894e+03 1.25608e+04 3.85825e+01 6.01213e+01 -9.14536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49816e+04 -1.53233e+04 -1.26190e+05 3.08527e+04 -9.53375e+04 Temperature Pressure (bar) Constr. rmsd 2.95121e+02 3.90971e+01 2.22701e-04 DD step 34585499 load imb.: force 19.2% Step Time Lambda 34585500 691710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09517e+03 1.22900e+04 3.53850e+01 7.03895e+01 -9.09054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51342e+04 -1.53131e+04 -1.25862e+05 3.16730e+04 -9.41887e+04 Temperature Pressure (bar) Constr. rmsd 3.02967e+02 1.30907e+02 2.04346e-04 DD step 34585999 load imb.: force 22.4% Step Time Lambda 34586000 691720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97745e+03 1.23029e+04 2.84038e+01 8.77636e+01 -9.17966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45159e+04 -1.51617e+04 -1.26078e+05 3.16482e+04 -9.44295e+04 Temperature Pressure (bar) Constr. rmsd 3.02731e+02 -7.46198e+01 1.88827e-04 DD step 34586499 load imb.: force 24.0% Step Time Lambda 34586500 691730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10807e+03 1.21873e+04 2.51552e+01 4.81560e+01 -9.15190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45319e+04 -1.53678e+04 -1.26050e+05 3.12470e+04 -9.48030e+04 Temperature Pressure (bar) Constr. rmsd 2.98893e+02 -4.96791e+01 1.99181e-04 DD step 34586999 load imb.: force 19.6% Step Time Lambda 34587000 691740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02820e+03 1.24479e+04 3.11649e+01 7.73696e+01 -9.08922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51310e+04 -1.52523e+04 -1.25691e+05 3.20426e+04 -9.36482e+04 Temperature Pressure (bar) Constr. rmsd 3.06503e+02 8.74784e+01 2.08515e-04 DD step 34587499 load imb.: force 20.6% Step Time Lambda 34587500 691750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23202e+03 1.23397e+04 3.05066e+01 6.97205e+01 -9.09975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47723e+04 -1.52805e+04 -1.25378e+05 3.18427e+04 -9.35356e+04 Temperature Pressure (bar) Constr. rmsd 3.04591e+02 1.49018e+01 2.03275e-04 DD step 34587999 load imb.: force 20.0% Step Time Lambda 34588000 691760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09482e+03 1.23063e+04 2.72258e+01 7.52806e+01 -9.13155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49477e+04 -1.52223e+04 -1.25982e+05 3.15100e+04 -9.44719e+04 Temperature Pressure (bar) Constr. rmsd 3.01409e+02 7.45903e+00 1.96472e-04 DD step 34588499 load imb.: force 18.6% Step Time Lambda 34588500 691770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23242e+03 1.23268e+04 2.62758e+01 5.27299e+01 -9.10349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45937e+04 -1.52636e+04 -1.25254e+05 3.13828e+04 -9.38711e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 2.10676e+01 1.95990e-04 DD step 34588999 load imb.: force 22.6% Step Time Lambda 34589000 691780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13821e+03 1.22623e+04 4.47897e+01 9.23134e+01 -9.14229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43701e+04 -1.52708e+04 -1.25526e+05 3.13581e+04 -9.41681e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 -8.30150e+01 1.99241e-04 DD step 34589499 load imb.: force 25.1% Step Time Lambda 34589500 691790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08563e+03 1.21432e+04 1.78800e+01 6.21986e+01 -9.10748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45292e+04 -1.51963e+04 -1.25491e+05 3.11039e+04 -9.43874e+04 Temperature Pressure (bar) Constr. rmsd 2.97524e+02 1.84764e+02 1.80388e-04 DD step 34589999 load imb.: force 19.1% Step Time Lambda 34590000 691800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11122e+03 1.20508e+04 2.77016e+01 5.78157e+01 -9.10912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41266e+04 -1.50936e+04 -1.25064e+05 3.13946e+04 -9.36692e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 6.35077e+01 1.96805e-04 DD step 34590499 load imb.: force 18.4% Step Time Lambda 34590500 691810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35947e+03 1.24426e+04 2.86977e+01 5.86707e+01 -9.06461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49978e+04 -1.53334e+04 -1.25088e+05 3.16163e+04 -9.34716e+04 Temperature Pressure (bar) Constr. rmsd 3.02425e+02 8.98403e+01 1.96297e-04 DD step 34590999 load imb.: force 20.4% Step Time Lambda 34591000 691820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03860e+03 1.21414e+04 2.89080e+01 6.92285e+01 -9.12892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41307e+04 -1.51727e+04 -1.25314e+05 3.15611e+04 -9.37532e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 6.34472e+01 1.96742e-04 DD step 34591499 load imb.: force 19.0% Step Time Lambda 34591500 691830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07968e+03 1.20648e+04 3.22227e+01 5.29611e+01 -9.13844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39182e+04 -1.50044e+04 -1.25077e+05 3.10342e+04 -9.40432e+04 Temperature Pressure (bar) Constr. rmsd 2.96857e+02 4.88572e+01 2.00942e-04 DD step 34591999 load imb.: force 23.2% Step Time Lambda 34592000 691840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94727e+03 1.22889e+04 1.80674e+01 5.33254e+01 -9.12995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48761e+04 -1.52689e+04 -1.26137e+05 3.12136e+04 -9.49233e+04 Temperature Pressure (bar) Constr. rmsd 2.98573e+02 -9.36933e+01 1.98398e-04 DD step 34592499 load imb.: force 21.4% Step Time Lambda 34592500 691850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12833e+03 1.19007e+04 3.16569e+01 7.05051e+01 -9.13919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47344e+04 -1.50844e+04 -1.26079e+05 3.16969e+04 -9.43825e+04 Temperature Pressure (bar) Constr. rmsd 3.03196e+02 1.30747e+02 2.00586e-04 DD step 34592999 load imb.: force 20.5% Step Time Lambda 34593000 691860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00633e+03 1.22563e+04 2.49221e+01 5.67553e+01 -9.14146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47559e+04 -1.53609e+04 -1.26187e+05 3.13204e+04 -9.48667e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 3.20339e+01 1.92922e-04 DD step 34593499 load imb.: force 20.5% Step Time Lambda 34593500 691870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18095e+03 1.19932e+04 2.20958e+01 6.32827e+01 -9.10575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44752e+04 -1.51787e+04 -1.25452e+05 3.15009e+04 -9.39509e+04 Temperature Pressure (bar) Constr. rmsd 3.01322e+02 6.37320e+01 1.90688e-04 DD step 34593999 load imb.: force 22.4% Step Time Lambda 34594000 691880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91506e+03 1.19094e+04 2.41155e+01 4.99226e+01 -9.12120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46525e+04 -1.51604e+04 -1.26126e+05 3.12495e+04 -9.48770e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 7.34176e+01 1.94929e-04 DD step 34594499 load imb.: force 21.3% Step Time Lambda 34594500 691890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92952e+03 1.24207e+04 3.77962e+01 3.42130e+01 -9.11392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52587e+04 -1.53374e+04 -1.26313e+05 3.13479e+04 -9.49652e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 1.54713e+02 1.91075e-04 DD step 34594999 load imb.: force 20.6% Step Time Lambda 34595000 691900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14045e+03 1.21236e+04 3.12984e+01 5.32607e+01 -9.11313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51360e+04 -1.52217e+04 -1.26140e+05 3.15267e+04 -9.46137e+04 Temperature Pressure (bar) Constr. rmsd 3.01568e+02 4.03510e+01 2.06788e-04 DD step 34595499 load imb.: force 18.5% Step Time Lambda 34595500 691910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99687e+03 1.24050e+04 3.28611e+01 5.28742e+01 -9.12403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49512e+04 -1.53023e+04 -1.26006e+05 3.18491e+04 -9.41571e+04 Temperature Pressure (bar) Constr. rmsd 3.04652e+02 -3.15205e+01 1.98241e-04 DD step 34595999 load imb.: force 17.6% Step Time Lambda 34596000 691920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06560e+03 1.20836e+04 3.83840e+01 5.69563e+01 -9.13109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38785e+04 -1.51130e+04 -1.25058e+05 3.10613e+04 -9.39966e+04 Temperature Pressure (bar) Constr. rmsd 2.97116e+02 4.60480e+01 1.92657e-04 DD step 34596499 load imb.: force 20.7% Step Time Lambda 34596500 691930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17521e+03 1.21084e+04 2.06000e+01 4.33432e+01 -9.14446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47281e+04 -1.52018e+04 -1.26027e+05 3.16821e+04 -9.43448e+04 Temperature Pressure (bar) Constr. rmsd 3.03055e+02 -3.65656e+00 1.92688e-04 DD step 34596999 load imb.: force 18.4% Step Time Lambda 34597000 691940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17337e+03 1.23420e+04 4.06864e+01 5.63136e+01 -9.22785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50314e+04 -1.53578e+04 -1.27055e+05 3.12495e+04 -9.58058e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 -5.70252e+01 1.88132e-04 DD step 34597499 load imb.: force 20.2% Step Time Lambda 34597500 691950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96237e+03 1.23220e+04 2.23544e+01 5.26806e+01 -9.17850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46907e+04 -1.51211e+04 -1.26237e+05 3.13291e+04 -9.49083e+04 Temperature Pressure (bar) Constr. rmsd 2.99679e+02 6.06873e+01 1.91021e-04 DD step 34597999 load imb.: force 21.1% Step Time Lambda 34598000 691960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98559e+03 1.23422e+04 2.78128e+01 6.52609e+01 -9.19248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44478e+04 -1.53032e+04 -1.26255e+05 3.11696e+04 -9.50854e+04 Temperature Pressure (bar) Constr. rmsd 2.98152e+02 2.41183e+01 1.94053e-04 DD step 34598499 load imb.: force 20.1% Step Time Lambda 34598500 691970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10792e+03 1.20979e+04 2.04379e+01 6.04105e+01 -9.10515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48791e+04 -1.52792e+04 -1.25923e+05 3.12633e+04 -9.46599e+04 Temperature Pressure (bar) Constr. rmsd 2.99049e+02 4.51724e+01 2.02625e-04 DD step 34598999 load imb.: force 18.4% Step Time Lambda 34599000 691980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86384e+03 1.22260e+04 2.94438e+01 4.17071e+01 -9.09144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51994e+04 -1.51907e+04 -1.26144e+05 3.10111e+04 -9.51324e+04 Temperature Pressure (bar) Constr. rmsd 2.96637e+02 -1.32440e+01 2.01334e-04 DD step 34599499 load imb.: force 18.8% Step Time Lambda 34599500 691990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26404e+03 1.22973e+04 4.49405e+01 5.62016e+01 -9.15336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50886e+04 -1.53660e+04 -1.26326e+05 3.13558e+04 -9.49699e+04 Temperature Pressure (bar) Constr. rmsd 2.99934e+02 8.97146e+01 1.91585e-04 DD step 34599999 load imb.: force 20.0% Step Time Lambda 34600000 692000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09675e+03 1.22519e+04 2.93530e+01 6.58010e+01 -9.12978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43482e+04 -1.52481e+04 -1.25450e+05 3.15158e+04 -9.39345e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 -2.74682e+01 1.91355e-04 DD step 34600499 load imb.: force 19.3% Step Time Lambda 34600500 692010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03657e+03 1.23773e+04 3.72802e+01 4.46894e+01 -9.14040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48225e+04 -1.52886e+04 -1.26019e+05 3.19038e+04 -9.41155e+04 Temperature Pressure (bar) Constr. rmsd 3.05175e+02 1.32707e+02 2.17700e-04 DD step 34600999 load imb.: force 20.3% Step Time Lambda 34601000 692020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16801e+03 1.20138e+04 3.48782e+01 7.03937e+01 -9.09483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45178e+04 -1.52511e+04 -1.25430e+05 3.11775e+04 -9.42526e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 7.45705e+01 1.87936e-04 DD step 34601499 load imb.: force 21.1% Step Time Lambda 34601500 692030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08407e+03 1.23445e+04 3.95860e+01 5.31745e+01 -9.11858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49224e+04 -1.53778e+04 -1.25965e+05 3.14109e+04 -9.45537e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 1.14886e+01 1.86803e-04 DD step 34601999 load imb.: force 16.7% Step Time Lambda 34602000 692040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00608e+03 1.22525e+04 3.59775e+01 4.16885e+01 -9.06700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52447e+04 -1.53085e+04 -1.25887e+05 3.09278e+04 -9.49590e+04 Temperature Pressure (bar) Constr. rmsd 2.95840e+02 4.48325e+01 1.97670e-04 DD step 34602499 load imb.: force 22.4% Step Time Lambda 34602500 692050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12339e+03 1.22422e+04 3.18647e+01 6.82276e+01 -9.10276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49163e+04 -1.53621e+04 -1.25840e+05 3.15535e+04 -9.42868e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 -6.49085e+01 2.00137e-04 DD step 34602999 load imb.: force 18.2% Step Time Lambda 34603000 692060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18140e+03 1.22811e+04 2.75194e+01 5.49561e+01 -9.10405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46670e+04 -1.52401e+04 -1.25403e+05 3.13006e+04 -9.41020e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 -7.68248e+01 2.09975e-04 DD step 34603499 load imb.: force 22.0% Step Time Lambda 34603500 692070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11958e+03 1.24010e+04 3.07654e+01 7.41857e+01 -9.15304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51903e+04 -1.54018e+04 -1.26497e+05 3.10491e+04 -9.54479e+04 Temperature Pressure (bar) Constr. rmsd 2.97000e+02 -4.81592e+01 1.91056e-04 DD step 34603999 load imb.: force 18.0% Step Time Lambda 34604000 692080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09726e+03 1.21433e+04 2.39777e+01 5.79058e+01 -9.10059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48916e+04 -1.53520e+04 -1.25927e+05 3.08772e+04 -9.50499e+04 Temperature Pressure (bar) Constr. rmsd 2.95355e+02 2.10700e+01 2.03625e-04 DD step 34604499 load imb.: force 19.0% Step Time Lambda 34604500 692090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08710e+03 1.25224e+04 3.88002e+01 6.25783e+01 -9.11191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51353e+04 -1.54349e+04 -1.25978e+05 3.18514e+04 -9.41270e+04 Temperature Pressure (bar) Constr. rmsd 3.04674e+02 -2.82630e+01 1.99594e-04 DD step 34604999 load imb.: force 19.1% Step Time Lambda 34605000 692100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02429e+03 1.22295e+04 3.35158e+01 6.06860e+01 -9.16336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49208e+04 -1.53076e+04 -1.26514e+05 3.18558e+04 -9.46583e+04 Temperature Pressure (bar) Constr. rmsd 3.04716e+02 -5.74402e+01 2.02054e-04 DD step 34605499 load imb.: force 16.2% Step Time Lambda 34605500 692110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24790e+03 1.20919e+04 4.84600e+01 7.20275e+01 -9.05464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52388e+04 -1.52375e+04 -1.25562e+05 3.12538e+04 -9.43085e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 3.54878e+01 1.92005e-04 DD step 34605999 load imb.: force 21.4% Step Time Lambda 34606000 692120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90544e+03 1.22879e+04 2.26782e+01 5.65076e+01 -9.12764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46562e+04 -1.50591e+04 -1.25719e+05 3.13008e+04 -9.44184e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 5.19391e+01 2.12166e-04 DD step 34606499 load imb.: force 18.3% Step Time Lambda 34606500 692130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11580e+03 1.22355e+04 3.78506e+01 8.59342e+01 -9.12303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48984e+04 -1.51766e+04 -1.25830e+05 3.10488e+04 -9.47814e+04 Temperature Pressure (bar) Constr. rmsd 2.96997e+02 -4.54280e+01 1.93395e-04 DD step 34606999 load imb.: force 21.4% Step Time Lambda 34607000 692140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05502e+03 1.22415e+04 4.45921e+01 5.24200e+01 -9.14070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50897e+04 -1.53216e+04 -1.26425e+05 3.15315e+04 -9.48932e+04 Temperature Pressure (bar) Constr. rmsd 3.01615e+02 1.28359e+01 1.98888e-04 DD step 34607499 load imb.: force 20.0% Step Time Lambda 34607500 692150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04292e+03 1.24971e+04 2.56556e+01 4.86546e+01 -9.14075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49694e+04 -1.53589e+04 -1.26121e+05 3.15602e+04 -9.45612e+04 Temperature Pressure (bar) Constr. rmsd 3.01889e+02 -1.67498e+01 1.94410e-04 DD step 34607999 load imb.: force 20.8% Step Time Lambda 34608000 692160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87468e+03 1.21143e+04 3.09429e+01 6.79414e+01 -9.10790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46163e+04 -1.52473e+04 -1.25855e+05 3.15001e+04 -9.43547e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 -5.45677e+01 1.92536e-04 DD step 34608499 load imb.: force 22.4% Step Time Lambda 34608500 692170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08801e+03 1.21161e+04 2.83610e+01 4.57929e+01 -9.14304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40800e+04 -1.51709e+04 -1.25403e+05 3.12185e+04 -9.41846e+04 Temperature Pressure (bar) Constr. rmsd 2.98620e+02 -5.27509e-01 1.86511e-04 DD step 34608999 load imb.: force 21.6% Step Time Lambda 34609000 692180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27200e+03 1.21507e+04 9.73269e+00 6.15683e+01 -9.08872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52940e+04 -1.53652e+04 -1.26052e+05 3.14089e+04 -9.46435e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 1.87571e+01 1.93518e-04 DD step 34609499 load imb.: force 21.6% Step Time Lambda 34609500 692190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00698e+03 1.21518e+04 2.76639e+01 5.70887e+01 -9.10688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47323e+04 -1.51804e+04 -1.25738e+05 3.14382e+04 -9.42998e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 -4.36929e+00 1.94079e-04 DD step 34609999 load imb.: force 26.8% Step Time Lambda 34610000 692200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03832e+03 1.21105e+04 1.59788e+01 6.22931e+01 -9.10135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45040e+04 -1.51975e+04 -1.25488e+05 3.18310e+04 -9.36569e+04 Temperature Pressure (bar) Constr. rmsd 3.04479e+02 6.86455e+01 1.97991e-04 DD step 34610499 load imb.: force 19.6% Step Time Lambda 34610500 692210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19278e+03 1.21924e+04 4.28118e+01 4.84905e+01 -9.09547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48042e+04 -1.53292e+04 -1.25612e+05 3.12906e+04 -9.43210e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 -3.30466e+01 1.92658e-04 DD step 34610999 load imb.: force 25.8% Step Time Lambda 34611000 692220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26387e+03 1.20953e+04 3.64000e+01 4.15024e+01 -9.13169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42429e+04 -1.52137e+04 -1.25337e+05 3.09672e+04 -9.43693e+04 Temperature Pressure (bar) Constr. rmsd 2.96216e+02 -4.36813e+01 1.97339e-04 DD step 34611499 load imb.: force 20.2% Step Time Lambda 34611500 692230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08646e+03 1.21798e+04 3.19700e+01 4.94213e+01 -9.10376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52484e+04 -1.53700e+04 -1.26308e+05 3.09423e+04 -9.53660e+04 Temperature Pressure (bar) Constr. rmsd 2.95978e+02 -4.77860e+01 1.93308e-04 DD step 34611999 load imb.: force 22.5% Step Time Lambda 34612000 692240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99550e+03 1.21183e+04 2.94895e+01 6.35302e+01 -9.15704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40804e+04 -1.52936e+04 -1.25738e+05 3.15860e+04 -9.41516e+04 Temperature Pressure (bar) Constr. rmsd 3.02135e+02 -2.48280e+01 1.94515e-04 DD step 34612499 load imb.: force 18.9% Step Time Lambda 34612500 692250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11788e+03 1.23538e+04 3.48502e+01 7.00548e+01 -9.14822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50812e+04 -1.53956e+04 -1.26382e+05 3.08536e+04 -9.55288e+04 Temperature Pressure (bar) Constr. rmsd 2.95130e+02 -3.71674e+01 1.97159e-04 DD step 34612999 load imb.: force 18.4% Step Time Lambda 34613000 692260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88592e+03 1.22781e+04 2.75850e+01 6.07199e+01 -9.08382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.52940e+04 -1.25734e+05 3.10249e+04 -9.47095e+04 Temperature Pressure (bar) Constr. rmsd 2.96768e+02 -4.48657e+01 1.91921e-04 DD step 34613499 load imb.: force 20.5% Step Time Lambda 34613500 692270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12753e+03 1.21959e+04 4.47004e+01 5.47278e+01 -9.14617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49031e+04 -1.52448e+04 -1.26187e+05 3.18683e+04 -9.43185e+04 Temperature Pressure (bar) Constr. rmsd 3.04836e+02 1.56903e+00 1.93365e-04 DD step 34613999 load imb.: force 23.7% Step Time Lambda 34614000 692280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11137e+03 1.20476e+04 4.75972e+01 5.10367e+01 -9.10452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43427e+04 -1.50663e+04 -1.25197e+05 3.12992e+04 -9.38974e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 2.38357e+01 1.87590e-04 DD step 34614499 load imb.: force 22.8% Step Time Lambda 34614500 692290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99692e+03 1.21924e+04 4.28969e+01 5.92610e+01 -9.11118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46116e+04 -1.52769e+04 -1.25709e+05 3.11481e+04 -9.45607e+04 Temperature Pressure (bar) Constr. rmsd 2.97946e+02 2.77468e+01 1.99525e-04 DD step 34614999 load imb.: force 25.0% Step Time Lambda 34615000 692300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95203e+03 1.21925e+04 4.95228e+01 5.58091e+01 -9.15284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44648e+04 -1.50735e+04 -1.25817e+05 3.12269e+04 -9.45900e+04 Temperature Pressure (bar) Constr. rmsd 2.98701e+02 -2.25423e+01 1.90097e-04 DD step 34615499 load imb.: force 19.7% Step Time Lambda 34615500 692310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94960e+03 1.22546e+04 3.15723e+01 7.70298e+01 -9.11026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47327e+04 -1.51599e+04 -1.25682e+05 3.18048e+04 -9.38777e+04 Temperature Pressure (bar) Constr. rmsd 3.04228e+02 2.82745e-01 2.03487e-04 DD step 34615999 load imb.: force 17.5% Step Time Lambda 34616000 692320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94741e+03 1.22158e+04 4.53109e+01 5.62159e+01 -9.11415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49245e+04 -1.52598e+04 -1.26061e+05 3.18297e+04 -9.42315e+04 Temperature Pressure (bar) Constr. rmsd 3.04466e+02 5.10884e+01 2.00395e-04 DD step 34616499 load imb.: force 23.2% Step Time Lambda 34616500 692330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04480e+03 1.22255e+04 3.57915e+01 7.52610e+01 -9.10927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44158e+04 -1.51843e+04 -1.25312e+05 3.16285e+04 -9.36830e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 1.35083e+00 1.94797e-04 DD step 34616999 load imb.: force 18.6% Step Time Lambda 34617000 692340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03759e+03 1.21612e+04 2.96715e+01 4.84253e+01 -9.16021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42575e+04 -1.50078e+04 -1.25591e+05 3.17336e+04 -9.38569e+04 Temperature Pressure (bar) Constr. rmsd 3.03548e+02 -7.27816e+00 2.00516e-04 DD step 34617499 load imb.: force 19.3% Step Time Lambda 34617500 692350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04122e+03 1.23644e+04 2.98007e+01 6.32406e+01 -9.10967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50404e+04 -1.53114e+04 -1.25950e+05 3.09769e+04 -9.49728e+04 Temperature Pressure (bar) Constr. rmsd 2.96309e+02 -1.21882e+01 1.88273e-04 DD step 34617999 load imb.: force 23.1% Step Time Lambda 34618000 692360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01825e+03 1.21865e+04 3.09131e+01 6.35204e+01 -9.11968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54648e+04 -1.52150e+04 -1.26577e+05 3.17663e+04 -9.48111e+04 Temperature Pressure (bar) Constr. rmsd 3.03860e+02 8.98437e+01 1.94017e-04 DD step 34618499 load imb.: force 22.0% Step Time Lambda 34618500 692370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90075e+03 1.22363e+04 3.04368e+01 5.83747e+01 -9.12391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43542e+04 -1.51905e+04 -1.25558e+05 3.15279e+04 -9.40301e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 -1.86686e+01 1.96859e-04 DD step 34618999 load imb.: force 18.8% Step Time Lambda 34619000 692380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12474e+03 1.23661e+04 3.34551e+01 4.37163e+01 -9.11164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50824e+04 -1.54102e+04 -1.26041e+05 3.12611e+04 -9.47797e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 2.82441e+01 1.99696e-04 DD step 34619499 load imb.: force 18.5% Step Time Lambda 34619500 692390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04127e+03 1.23791e+04 3.01838e+01 4.58199e+01 -9.10278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50328e+04 -1.53286e+04 -1.25893e+05 3.11641e+04 -9.47288e+04 Temperature Pressure (bar) Constr. rmsd 2.98100e+02 -1.82044e+01 1.95340e-04 DD step 34619999 load imb.: force 21.0% Step Time Lambda 34620000 692400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22553e+03 1.23548e+04 2.96064e+01 3.98372e+01 -9.13366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54798e+04 -1.54223e+04 -1.26589e+05 3.14889e+04 -9.51000e+04 Temperature Pressure (bar) Constr. rmsd 3.01207e+02 2.97778e+00 2.05737e-04 DD step 34620499 load imb.: force 18.9% Step Time Lambda 34620500 692410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89943e+03 1.21606e+04 4.62428e+01 6.32529e+01 -9.13711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53706e+04 -1.52875e+04 -1.26860e+05 3.15652e+04 -9.52945e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 -4.53997e+00 1.89727e-04 DD step 34620999 load imb.: force 21.7% Step Time Lambda 34621000 692420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07017e+03 1.23221e+04 2.66729e+01 6.13650e+01 -9.14407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48836e+04 -1.52836e+04 -1.26128e+05 3.17276e+04 -9.43999e+04 Temperature Pressure (bar) Constr. rmsd 3.03490e+02 -7.37263e+01 2.01520e-04 DD step 34621499 load imb.: force 18.0% Step Time Lambda 34621500 692430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97104e+03 1.22721e+04 3.97837e+01 8.12806e+01 -9.16291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50575e+04 -1.51411e+04 -1.26464e+05 3.12833e+04 -9.51803e+04 Temperature Pressure (bar) Constr. rmsd 2.99240e+02 1.23044e+01 1.97958e-04 DD step 34621999 load imb.: force 21.2% Step Time Lambda 34622000 692440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93799e+03 1.21408e+04 2.66934e+01 7.27530e+01 -9.13811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46020e+04 -1.51758e+04 -1.25981e+05 3.21932e+04 -9.37875e+04 Temperature Pressure (bar) Constr. rmsd 3.07943e+02 8.98579e+01 2.08059e-04 DD step 34622499 load imb.: force 24.3% Step Time Lambda 34622500 692450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22370e+03 1.20277e+04 3.20084e+01 6.94393e+01 -9.13169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49526e+04 -1.52906e+04 -1.26207e+05 3.19590e+04 -9.42483e+04 Temperature Pressure (bar) Constr. rmsd 3.05704e+02 5.78868e+01 2.00317e-04 DD step 34622999 load imb.: force 22.0% Step Time Lambda 34623000 692460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91314e+03 1.23943e+04 4.07092e+01 5.99025e+01 -9.07326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50233e+04 -1.52796e+04 -1.25627e+05 3.12384e+04 -9.43890e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 -7.76550e+01 2.02280e-04 DD step 34623499 load imb.: force 21.4% Step Time Lambda 34623500 692470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14846e+03 1.22112e+04 3.90280e+01 5.86877e+01 -9.11655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45784e+04 -1.52790e+04 -1.25566e+05 3.18584e+04 -9.37072e+04 Temperature Pressure (bar) Constr. rmsd 3.04741e+02 -7.19114e+01 1.89640e-04 DD step 34623999 load imb.: force 21.4% Step Time Lambda 34624000 692480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03489e+03 1.22512e+04 4.12225e+01 4.90024e+01 -9.06484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49694e+04 -1.52655e+04 -1.25507e+05 3.10452e+04 -9.44619e+04 Temperature Pressure (bar) Constr. rmsd 2.96962e+02 2.68202e+01 1.87887e-04 DD step 34624499 load imb.: force 20.4% Step Time Lambda 34624500 692490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97161e+03 1.22990e+04 2.61867e+01 5.86710e+01 -9.12295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52160e+04 -1.53686e+04 -1.26459e+05 3.12924e+04 -9.51662e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 8.67677e+01 1.92970e-04 DD step 34624999 load imb.: force 25.9% Step Time Lambda 34625000 692500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08327e+03 1.24568e+04 3.48644e+01 5.90311e+01 -9.06641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56884e+04 -1.54269e+04 -1.26145e+05 3.12764e+04 -9.48691e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 3.46523e+01 1.90910e-04 DD step 34625499 load imb.: force 18.3% Step Time Lambda 34625500 692510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96080e+03 1.21699e+04 3.21701e+01 4.70116e+01 -9.04494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49716e+04 -1.52202e+04 -1.25431e+05 3.12946e+04 -9.41367e+04 Temperature Pressure (bar) Constr. rmsd 2.99348e+02 8.29182e+01 1.95967e-04 DD step 34625999 load imb.: force 21.5% Step Time Lambda 34626000 692520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14184e+03 1.22969e+04 2.97980e+01 4.92982e+01 -9.10478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52147e+04 -1.53021e+04 -1.26047e+05 3.16309e+04 -9.44158e+04 Temperature Pressure (bar) Constr. rmsd 3.02565e+02 3.24014e+01 2.01266e-04 DD step 34626499 load imb.: force 20.3% Step Time Lambda 34626500 692530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94847e+03 1.24583e+04 3.70406e+01 4.56812e+01 -9.11166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56254e+04 -1.52767e+04 -1.26529e+05 3.17152e+04 -9.48140e+04 Temperature Pressure (bar) Constr. rmsd 3.03371e+02 5.73745e+01 1.98464e-04 DD step 34626999 load imb.: force 20.9% Step Time Lambda 34627000 692540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95966e+03 1.21468e+04 3.52617e+01 3.93075e+01 -9.11032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51070e+04 -1.53387e+04 -1.26368e+05 3.11310e+04 -9.52370e+04 Temperature Pressure (bar) Constr. rmsd 2.97783e+02 -7.72017e+01 1.95275e-04 DD step 34627499 load imb.: force 18.2% Step Time Lambda 34627500 692550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03514e+03 1.22663e+04 3.48391e+01 4.82449e+01 -9.12208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52408e+04 -1.52160e+04 -1.26293e+05 3.14542e+04 -9.48389e+04 Temperature Pressure (bar) Constr. rmsd 3.00875e+02 -3.17985e+01 1.89553e-04 DD step 34627999 load imb.: force 19.2% Step Time Lambda 34628000 692560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95361e+03 1.22253e+04 2.46575e+01 6.91303e+01 -9.13251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49993e+04 -1.52167e+04 -1.26268e+05 3.20000e+04 -9.42684e+04 Temperature Pressure (bar) Constr. rmsd 3.06096e+02 -2.33070e+00 1.98998e-04 DD step 34628499 load imb.: force 21.5% Step Time Lambda 34628500 692570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87694e+03 1.20674e+04 3.22803e+01 8.02630e+01 -9.10940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46535e+04 -1.51810e+04 -1.25872e+05 3.12190e+04 -9.46527e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 -8.41672e+01 1.91828e-04 DD step 34628999 load imb.: force 20.0% Step Time Lambda 34629000 692580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96820e+03 1.22674e+04 3.81323e+01 7.02380e+01 -9.14405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47645e+04 -1.53147e+04 -1.26176e+05 3.17080e+04 -9.44677e+04 Temperature Pressure (bar) Constr. rmsd 3.03303e+02 1.36641e+01 1.95493e-04 DD step 34629499 load imb.: force 24.4% Step Time Lambda 34629500 692590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24118e+03 1.23668e+04 3.17665e+01 5.32455e+01 -9.18878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57209e+04 -1.53825e+04 -1.27298e+05 3.20167e+04 -9.52815e+04 Temperature Pressure (bar) Constr. rmsd 3.06255e+02 -2.76427e+01 2.00906e-04 DD step 34629999 load imb.: force 20.2% Step Time Lambda 34630000 692600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18581e+03 1.23872e+04 2.99887e+01 5.79827e+01 -9.11188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49794e+04 -1.53487e+04 -1.25786e+05 3.17179e+04 -9.40680e+04 Temperature Pressure (bar) Constr. rmsd 3.03397e+02 4.05245e+00 2.06158e-04 DD step 34630499 load imb.: force 21.4% Step Time Lambda 34630500 692610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03137e+03 1.22555e+04 4.99081e+01 6.69218e+01 -9.08564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46019e+04 -1.51740e+04 -1.25229e+05 3.12606e+04 -9.39680e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 5.19705e-01 1.91250e-04 DD step 34630999 load imb.: force 25.5% Step Time Lambda 34631000 692620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14683e+03 1.25033e+04 4.21427e+01 5.84144e+01 -9.11857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52928e+04 -1.53246e+04 -1.26052e+05 3.14764e+04 -9.45760e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 2.20590e+01 1.97223e-04 DD step 34631499 load imb.: force 21.8% Step Time Lambda 34631500 692630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10068e+03 1.20438e+04 2.59749e+01 7.02069e+01 -9.10793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44497e+04 -1.51631e+04 -1.25451e+05 3.11509e+04 -9.43005e+04 Temperature Pressure (bar) Constr. rmsd 2.97974e+02 3.04044e+01 1.85237e-04 DD step 34631999 load imb.: force 21.3% Step Time Lambda 34632000 692640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89751e+03 1.24736e+04 4.09414e+01 6.43753e+01 -9.11091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44064e+04 -1.51482e+04 -1.25187e+05 3.21271e+04 -9.30601e+04 Temperature Pressure (bar) Constr. rmsd 3.07312e+02 7.96917e+01 1.98456e-04 DD step 34632499 load imb.: force 18.7% Step Time Lambda 34632500 692650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08081e+03 1.22871e+04 3.95827e+01 6.90037e+01 -9.12271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47420e+04 -1.51808e+04 -1.25674e+05 3.10941e+04 -9.45794e+04 Temperature Pressure (bar) Constr. rmsd 2.97431e+02 1.37205e+01 1.88132e-04 DD step 34632999 load imb.: force 19.8% Step Time Lambda 34633000 692660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10887e+03 1.22822e+04 2.99473e+01 3.97960e+01 -9.18806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53281e+04 -1.51066e+04 -1.26854e+05 3.15349e+04 -9.53196e+04 Temperature Pressure (bar) Constr. rmsd 3.01647e+02 8.73133e+00 2.09657e-04 DD step 34633499 load imb.: force 23.8% Step Time Lambda 34633500 692670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10060e+03 1.23597e+04 2.75264e+01 6.10242e+01 -9.11530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56531e+04 -1.52223e+04 -1.26480e+05 3.15905e+04 -9.48891e+04 Temperature Pressure (bar) Constr. rmsd 3.02179e+02 8.99189e+01 1.91291e-04 DD step 34633999 load imb.: force 18.2% Step Time Lambda 34634000 692680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11860e+03 1.22954e+04 3.76917e+01 6.86607e+01 -9.13851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51216e+04 -1.52934e+04 -1.26280e+05 3.14924e+04 -9.47872e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 -1.76698e+01 1.92589e-04 DD step 34634499 load imb.: force 22.9% Step Time Lambda 34634500 692690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14196e+03 1.23105e+04 3.33861e+01 6.08562e+01 -9.12133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48088e+04 -1.51631e+04 -1.25639e+05 3.10717e+04 -9.45669e+04 Temperature Pressure (bar) Constr. rmsd 2.97216e+02 -2.03399e+01 1.99726e-04 DD step 34634999 load imb.: force 16.7% Step Time Lambda 34635000 692700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16287e+03 1.22998e+04 4.21486e+01 7.47287e+01 -9.12819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47149e+04 -1.52482e+04 -1.25666e+05 3.14786e+04 -9.41869e+04 Temperature Pressure (bar) Constr. rmsd 3.01109e+02 -5.76357e+00 2.00270e-04 DD step 34635499 load imb.: force 21.6% Step Time Lambda 34635500 692710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02465e+03 1.22326e+04 4.42641e+01 7.08393e+01 -9.16876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43642e+04 -1.51813e+04 -1.25861e+05 3.11879e+04 -9.46729e+04 Temperature Pressure (bar) Constr. rmsd 2.98327e+02 -7.32151e+00 2.07115e-04 DD step 34635999 load imb.: force 19.3% Step Time Lambda 34636000 692720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05991e+03 1.23638e+04 2.76381e+01 5.80805e+01 -9.12220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45982e+04 -1.52136e+04 -1.25524e+05 3.13933e+04 -9.41309e+04 Temperature Pressure (bar) Constr. rmsd 3.00293e+02 2.23356e+01 1.99317e-04 DD step 34636499 load imb.: force 17.2% Step Time Lambda 34636500 692730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15364e+03 1.24220e+04 2.29222e+01 8.37112e+01 -9.12901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50075e+04 -1.53552e+04 -1.25971e+05 3.07429e+04 -9.52277e+04 Temperature Pressure (bar) Constr. rmsd 2.94071e+02 -3.17868e+01 1.84933e-04 DD step 34636999 load imb.: force 21.1% Step Time Lambda 34637000 692740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98295e+03 1.20608e+04 3.97699e+01 5.45307e+01 -9.16130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45545e+04 -1.51548e+04 -1.26184e+05 3.12502e+04 -9.49342e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 1.01326e+02 1.91493e-04 DD step 34637499 load imb.: force 19.4% Step Time Lambda 34637500 692750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08339e+03 1.24719e+04 3.52745e+01 5.77773e+01 -9.11696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49933e+04 -1.53304e+04 -1.25845e+05 3.14249e+04 -9.44200e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 -5.39006e+01 2.03098e-04 DD step 34637999 load imb.: force 22.9% Step Time Lambda 34638000 692760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18016e+03 1.21088e+04 4.07395e+01 7.52227e+01 -9.16767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46380e+04 -1.52699e+04 -1.26180e+05 3.06352e+04 -9.55445e+04 Temperature Pressure (bar) Constr. rmsd 2.93041e+02 4.27024e+01 1.92915e-04 DD step 34638499 load imb.: force 17.2% Step Time Lambda 34638500 692770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95269e+03 1.22488e+04 4.07771e+01 6.40377e+01 -9.09211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49468e+04 -1.53941e+04 -1.25956e+05 3.11894e+04 -9.47663e+04 Temperature Pressure (bar) Constr. rmsd 2.98342e+02 -2.87064e+01 1.92382e-04 DD step 34638999 load imb.: force 18.6% Step Time Lambda 34639000 692780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85827e+03 1.22108e+04 3.12831e+01 5.40632e+01 -9.08858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46563e+04 -1.51637e+04 -1.25551e+05 3.11859e+04 -9.43654e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 9.98795e+01 2.03074e-04 DD step 34639499 load imb.: force 25.5% Step Time Lambda 34639500 692790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04324e+03 1.21908e+04 4.26704e+01 7.00160e+01 -9.16531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50233e+04 -1.52972e+04 -1.26627e+05 3.12832e+04 -9.53437e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 5.08317e+00 1.94665e-04 DD step 34639999 load imb.: force 21.5% Step Time Lambda 34640000 692800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30588e+03 1.22120e+04 5.75352e+01 8.39772e+01 -9.09172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48164e+04 -1.53617e+04 -1.25436e+05 3.15493e+04 -9.38865e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 2.64815e+01 1.97469e-04 DD step 34640499 load imb.: force 19.4% Step Time Lambda 34640500 692810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12912e+03 1.22308e+04 3.30850e+01 8.11864e+01 -9.15241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43913e+04 -1.54280e+04 -1.25869e+05 3.12253e+04 -9.46440e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 -7.52274e+00 1.86026e-04 DD step 34640999 load imb.: force 19.8% Step Time Lambda 34641000 692820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09853e+03 1.23565e+04 2.89122e+01 7.65842e+01 -9.16305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48867e+04 -1.54595e+04 -1.26416e+05 3.16569e+04 -9.47593e+04 Temperature Pressure (bar) Constr. rmsd 3.02814e+02 3.51167e+01 1.98124e-04 DD step 34641499 load imb.: force 22.6% Step Time Lambda 34641500 692830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15176e+03 1.24311e+04 2.50372e+01 7.29701e+01 -9.14217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50960e+04 -1.52360e+04 -1.26073e+05 3.20446e+04 -9.40282e+04 Temperature Pressure (bar) Constr. rmsd 3.06523e+02 8.13150e+01 2.02643e-04 DD step 34641999 load imb.: force 19.0% Step Time Lambda 34642000 692840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98994e+03 1.20146e+04 4.09310e+01 8.78688e+01 -9.09045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49474e+04 -1.51512e+04 -1.25870e+05 3.13487e+04 -9.45212e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 1.10838e+02 1.91664e-04 DD step 34642499 load imb.: force 17.6% Step Time Lambda 34642500 692850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93919e+03 1.22453e+04 3.37434e+01 8.00944e+01 -9.10586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47160e+04 -1.51911e+04 -1.25667e+05 3.15751e+04 -9.40923e+04 Temperature Pressure (bar) Constr. rmsd 3.02031e+02 3.81752e+01 2.01732e-04 DD step 34642999 load imb.: force 20.9% Step Time Lambda 34643000 692860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96539e+03 1.21817e+04 3.14186e+01 9.15692e+01 -9.12756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49123e+04 -1.51661e+04 -1.26084e+05 3.14840e+04 -9.45999e+04 Temperature Pressure (bar) Constr. rmsd 3.01159e+02 8.65491e+00 1.92594e-04 DD step 34643499 load imb.: force 23.3% Step Time Lambda 34643500 692870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24431e+03 1.22701e+04 2.18640e+01 6.27497e+01 -9.12513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42987e+04 -1.52743e+04 -1.25225e+05 3.11874e+04 -9.40379e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 5.59269e+00 1.95580e-04 DD step 34643999 load imb.: force 22.9% Step Time Lambda 34644000 692880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05563e+03 1.22072e+04 2.82011e+01 8.75639e+01 -9.14607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43527e+04 -1.52726e+04 -1.25707e+05 3.12020e+04 -9.45055e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 -1.41381e+02 1.99280e-04 DD step 34644499 load imb.: force 24.3% Step Time Lambda 34644500 692890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01592e+03 1.22882e+04 3.80305e+01 4.94041e+01 -9.10897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41512e+04 -1.51332e+04 -1.24983e+05 3.09932e+04 -9.39894e+04 Temperature Pressure (bar) Constr. rmsd 2.96465e+02 -9.18030e+01 2.02427e-04 DD step 34644999 load imb.: force 21.8% Step Time Lambda 34645000 692900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04679e+03 1.23156e+04 4.19101e+01 7.67760e+01 -9.09953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49555e+04 -1.53715e+04 -1.25841e+05 3.12786e+04 -9.45626e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 -8.58246e+01 1.98263e-04 DD step 34645499 load imb.: force 23.4% Step Time Lambda 34645500 692910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08290e+03 1.21379e+04 2.60199e+01 7.67704e+01 -9.09376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.52363e+04 -1.25307e+05 3.12442e+04 -9.40623e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 -1.07147e+01 1.91236e-04 DD step 34645999 load imb.: force 23.7% Step Time Lambda 34646000 692920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18851e+03 1.20485e+04 2.89507e+01 7.66619e+01 -9.08275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42964e+04 -1.51829e+04 -1.24964e+05 3.15129e+04 -9.34513e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 6.41159e+01 1.88480e-04 DD step 34646499 load imb.: force 23.3% Step Time Lambda 34646500 692930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21764e+03 1.24079e+04 3.02724e+01 7.55574e+01 -9.14531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51434e+04 -1.53184e+04 -1.26184e+05 3.09931e+04 -9.51904e+04 Temperature Pressure (bar) Constr. rmsd 2.96464e+02 -1.41137e+02 1.94717e-04 DD step 34646999 load imb.: force 22.2% Step Time Lambda 34647000 692940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13354e+03 1.22266e+04 3.66828e+01 9.95135e+01 -9.06290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47714e+04 -1.50684e+04 -1.24973e+05 3.09448e+04 -9.40278e+04 Temperature Pressure (bar) Constr. rmsd 2.96002e+02 -3.04103e+01 1.89778e-04 DD step 34647499 load imb.: force 20.0% Step Time Lambda 34647500 692950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06111e+03 1.21852e+04 4.52144e+01 5.86148e+01 -9.15425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46120e+04 -1.51765e+04 -1.25981e+05 3.11116e+04 -9.48692e+04 Temperature Pressure (bar) Constr. rmsd 2.97598e+02 -4.70717e+01 1.97184e-04 DD step 34647999 load imb.: force 17.7% Step Time Lambda 34648000 692960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95522e+03 1.22989e+04 3.04757e+01 7.49505e+01 -9.12198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48404e+04 -1.52519e+04 -1.25953e+05 3.13260e+04 -9.46267e+04 Temperature Pressure (bar) Constr. rmsd 2.99648e+02 -9.29949e+01 2.02216e-04 DD step 34648499 load imb.: force 17.8% Step Time Lambda 34648500 692970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97099e+03 1.23556e+04 2.90020e+01 5.61998e+01 -9.10316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48571e+04 -1.51292e+04 -1.25606e+05 3.14223e+04 -9.41838e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 1.25193e+01 1.92770e-04 DD step 34648999 load imb.: force 21.9% Step Time Lambda 34649000 692980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34126e+03 1.21521e+04 3.31357e+01 7.87052e+01 -9.08538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50077e+04 -1.53211e+04 -1.25577e+05 3.15018e+04 -9.40756e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 -2.81201e+01 1.92694e-04 DD step 34649499 load imb.: force 23.0% Step Time Lambda 34649500 692990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99417e+03 1.22860e+04 2.37051e+01 6.71982e+01 -9.18395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44729e+04 -1.51764e+04 -1.26118e+05 3.15736e+04 -9.45441e+04 Temperature Pressure (bar) Constr. rmsd 3.02017e+02 2.37530e+01 1.99553e-04 DD step 34649999 load imb.: force 19.3% Step Time Lambda 34650000 693000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05896e+03 1.21990e+04 3.58163e+01 4.69138e+01 -9.14852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39425e+04 -1.52331e+04 -1.25320e+05 3.10476e+04 -9.42725e+04 Temperature Pressure (bar) Constr. rmsd 2.96986e+02 1.64339e+01 2.02240e-04 DD step 34650499 load imb.: force 23.3% Step Time Lambda 34650500 693010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96031e+03 1.21390e+04 3.79968e+01 5.78572e+01 -9.09356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48124e+04 -1.52274e+04 -1.25780e+05 3.10914e+04 -9.46888e+04 Temperature Pressure (bar) Constr. rmsd 2.97404e+02 -4.08651e+01 1.91935e-04 DD step 34650999 load imb.: force 22.0% Step Time Lambda 34651000 693020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04586e+03 1.23773e+04 3.59257e+01 5.71991e+01 -9.09033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48887e+04 -1.53139e+04 -1.25590e+05 3.12730e+04 -9.43167e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 3.17541e+01 2.06194e-04 DD step 34651499 load imb.: force 22.6% Step Time Lambda 34651500 693030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08772e+03 1.23417e+04 3.99898e+01 5.50996e+01 -9.11715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42706e+04 -1.53065e+04 -1.25224e+05 3.12371e+04 -9.39870e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 2.95643e+00 2.00212e-04 DD step 34651999 load imb.: force 23.9% Step Time Lambda 34652000 693040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98309e+03 1.21584e+04 5.16623e+01 6.74828e+01 -9.10459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45789e+04 -1.50760e+04 -1.25440e+05 3.08031e+04 -9.46370e+04 Temperature Pressure (bar) Constr. rmsd 2.94647e+02 -8.91840e+00 1.87026e-04 DD step 34652499 load imb.: force 24.7% Step Time Lambda 34652500 693050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03995e+03 1.23462e+04 2.56044e+01 6.61692e+01 -9.19577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50133e+04 -1.54035e+04 -1.26897e+05 3.12068e+04 -9.56897e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 2.53277e+01 1.92884e-04 DD step 34652999 load imb.: force 19.8% Step Time Lambda 34653000 693060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09095e+03 1.23655e+04 2.67911e+01 5.94636e+01 -9.10320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53967e+04 -1.54387e+04 -1.26325e+05 3.10117e+04 -9.53129e+04 Temperature Pressure (bar) Constr. rmsd 2.96642e+02 -3.09052e+01 1.92777e-04 DD step 34653499 load imb.: force 19.2% Step Time Lambda 34653500 693070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01898e+03 1.22182e+04 2.68690e+01 5.87927e+01 -9.10328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49526e+04 -1.52634e+04 -1.25926e+05 3.10395e+04 -9.48864e+04 Temperature Pressure (bar) Constr. rmsd 2.96908e+02 5.12624e+00 1.93513e-04 DD step 34653999 load imb.: force 18.8% Step Time Lambda 34654000 693080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11860e+03 1.22222e+04 3.65193e+01 5.75736e+01 -9.07424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47201e+04 -1.54123e+04 -1.25440e+05 3.16273e+04 -9.38125e+04 Temperature Pressure (bar) Constr. rmsd 3.02531e+02 -1.25880e+01 1.94159e-04 DD step 34654499 load imb.: force 21.3% Step Time Lambda 34654500 693090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96114e+03 1.23871e+04 2.55880e+01 5.27695e+01 -9.07452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45365e+04 -1.52843e+04 -1.25139e+05 3.15155e+04 -9.36237e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 5.77969e+00 2.06002e-04 DD step 34654999 load imb.: force 18.8% Step Time Lambda 34655000 693100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11077e+03 1.21794e+04 3.70463e+01 8.13068e+01 -9.16227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46496e+04 -1.51473e+04 -1.26011e+05 3.13566e+04 -9.46545e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 7.94667e+01 1.90983e-04 DD step 34655499 load imb.: force 19.7% Step Time Lambda 34655500 693110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96568e+03 1.22633e+04 2.59956e+01 6.27141e+01 -9.12167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43349e+04 -1.52070e+04 -1.25441e+05 3.13942e+04 -9.40467e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 1.27501e+02 2.07342e-04 DD step 34655999 load imb.: force 18.7% Step Time Lambda 34656000 693120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92923e+03 1.24466e+04 3.51082e+01 8.13620e+01 -9.14943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48825e+04 -1.52021e+04 -1.26087e+05 3.16101e+04 -9.44765e+04 Temperature Pressure (bar) Constr. rmsd 3.02366e+02 1.05236e+01 1.90290e-04 DD step 34656499 load imb.: force 23.4% Step Time Lambda 34656500 693130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12233e+03 1.22107e+04 3.33005e+01 7.86740e+01 -9.11114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44056e+04 -1.51756e+04 -1.25248e+05 3.09718e+04 -9.42758e+04 Temperature Pressure (bar) Constr. rmsd 2.96260e+02 1.51893e+00 1.92068e-04 DD step 34656999 load imb.: force 24.3% Step Time Lambda 34657000 693140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08164e+03 1.23686e+04 5.04013e+01 5.34164e+01 -9.10703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52642e+04 -1.53543e+04 -1.26135e+05 3.14488e+04 -9.46860e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 1.56480e+01 1.92324e-04 DD step 34657499 load imb.: force 23.7% Step Time Lambda 34657500 693150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05370e+03 1.22504e+04 2.93085e+01 7.84694e+01 -9.09404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47075e+04 -1.52431e+04 -1.25479e+05 3.13207e+04 -9.41584e+04 Temperature Pressure (bar) Constr. rmsd 2.99597e+02 -2.76864e+01 1.95362e-04 DD step 34657999 load imb.: force 21.2% Step Time Lambda 34658000 693160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92916e+03 1.24408e+04 2.73516e+01 6.74635e+01 -9.11981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52095e+04 -1.52398e+04 -1.26183e+05 3.08968e+04 -9.52859e+04 Temperature Pressure (bar) Constr. rmsd 2.95543e+02 -7.52882e+01 1.87240e-04 DD step 34658499 load imb.: force 22.0% Step Time Lambda 34658500 693170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14518e+03 1.21060e+04 6.65351e+01 5.55516e+01 -9.09055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44019e+04 -1.52642e+04 -1.25198e+05 3.13074e+04 -9.38910e+04 Temperature Pressure (bar) Constr. rmsd 2.99470e+02 5.09251e+01 1.88885e-04 DD step 34658999 load imb.: force 23.7% Step Time Lambda 34659000 693180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03465e+03 1.22876e+04 3.34580e+01 5.55318e+01 -9.13361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43245e+04 -1.53612e+04 -1.25611e+05 3.11032e+04 -9.45074e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 -6.77411e+01 1.90460e-04 DD step 34659499 load imb.: force 19.5% Step Time Lambda 34659500 693190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97567e+03 1.24417e+04 3.48421e+01 5.87866e+01 -9.11430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54374e+04 -1.54326e+04 -1.26502e+05 3.12087e+04 -9.52934e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 -1.21285e+02 2.11459e-04 DD step 34659999 load imb.: force 19.6% Step Time Lambda 34660000 693200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10262e+03 1.24008e+04 2.68548e+01 7.03605e+01 -9.13303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46628e+04 -1.53779e+04 -1.25770e+05 3.09528e+04 -9.48176e+04 Temperature Pressure (bar) Constr. rmsd 2.96078e+02 -1.48265e+02 1.84070e-04 DD step 34660499 load imb.: force 18.2% Step Time Lambda 34660500 693210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07824e+03 1.24207e+04 2.32023e+01 6.22706e+01 -9.08445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50291e+04 -1.52656e+04 -1.25555e+05 3.15779e+04 -9.39769e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 1.16977e+02 2.04800e-04 DD step 34660999 load imb.: force 20.7% Step Time Lambda 34661000 693220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99042e+03 1.20287e+04 3.53300e+01 5.90447e+01 -9.08761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46929e+04 -1.49501e+04 -1.25406e+05 3.09645e+04 -9.44412e+04 Temperature Pressure (bar) Constr. rmsd 2.96190e+02 6.14512e+01 1.91723e-04 DD step 34661499 load imb.: force 22.4% Step Time Lambda 34661500 693230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31070e+03 1.22997e+04 3.65658e+01 5.78064e+01 -9.13113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51894e+04 -1.53382e+04 -1.26134e+05 3.15751e+04 -9.45590e+04 Temperature Pressure (bar) Constr. rmsd 3.02031e+02 7.29700e+01 1.98292e-04 DD step 34661999 load imb.: force 19.5% Step Time Lambda 34662000 693240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08858e+03 1.25172e+04 2.40840e+01 5.37864e+01 -9.12162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49270e+04 -1.53223e+04 -1.25782e+05 3.15424e+04 -9.42394e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 -1.59104e+01 1.93567e-04 DD step 34662499 load imb.: force 22.2% Step Time Lambda 34662500 693250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96056e+03 1.22509e+04 3.07856e+01 5.91695e+01 -9.11003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49164e+04 -1.51367e+04 -1.25852e+05 3.10548e+04 -9.47972e+04 Temperature Pressure (bar) Constr. rmsd 2.97054e+02 2.84908e+01 1.90195e-04 DD step 34662999 load imb.: force 20.2% Step Time Lambda 34663000 693260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04229e+03 1.23382e+04 3.60225e+01 3.93824e+01 -9.13898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49910e+04 -1.52742e+04 -1.26199e+05 3.19374e+04 -9.42617e+04 Temperature Pressure (bar) Constr. rmsd 3.05497e+02 2.86690e+00 2.06368e-04 DD step 34663499 load imb.: force 23.0% Step Time Lambda 34663500 693270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04525e+03 1.24497e+04 2.98115e+01 6.94790e+01 -9.10258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55908e+04 -1.52663e+04 -1.26289e+05 3.18750e+04 -9.44136e+04 Temperature Pressure (bar) Constr. rmsd 3.04900e+02 3.14823e+01 2.01484e-04 DD step 34663999 load imb.: force 16.1% Step Time Lambda 34664000 693280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07802e+03 1.23037e+04 3.91326e+01 5.74616e+01 -9.08996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43924e+04 -1.52508e+04 -1.25064e+05 3.16167e+04 -9.34478e+04 Temperature Pressure (bar) Constr. rmsd 3.02429e+02 1.05510e+02 2.05474e-04 DD step 34664499 load imb.: force 19.2% Step Time Lambda 34664500 693290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94799e+03 1.23492e+04 2.01748e+01 4.87138e+01 -9.05432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49152e+04 -1.52913e+04 -1.25384e+05 3.16078e+04 -9.37758e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 -5.97083e+01 2.03607e-04 DD step 34664999 load imb.: force 24.7% Step Time Lambda 34665000 693300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92952e+03 1.19919e+04 4.27284e+01 6.81870e+01 -9.08302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38784e+04 -1.50599e+04 -1.24736e+05 3.15875e+04 -9.31487e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 6.27813e+00 1.95813e-04 DD step 34665499 load imb.: force 20.8% Step Time Lambda 34665500 693310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00909e+03 1.23363e+04 3.49859e+01 7.22492e+01 -9.07290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44743e+04 -1.51577e+04 -1.24908e+05 3.11094e+04 -9.37990e+04 Temperature Pressure (bar) Constr. rmsd 2.97576e+02 -2.93301e+01 1.98330e-04 DD step 34665999 load imb.: force 25.2% Step Time Lambda 34666000 693320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03742e+03 1.22965e+04 4.86507e+01 4.03538e+01 -9.08608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51087e+04 -1.52475e+04 -1.25794e+05 3.18096e+04 -9.39845e+04 Temperature Pressure (bar) Constr. rmsd 3.04275e+02 1.46766e+01 1.93524e-04 DD step 34666499 load imb.: force 18.9% Step Time Lambda 34666500 693330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87488e+03 1.22516e+04 2.81424e+01 8.72960e+01 -9.04827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50434e+04 -1.51940e+04 -1.25478e+05 3.15050e+04 -9.39732e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 4.51927e+01 1.98626e-04 DD step 34666999 load imb.: force 19.8% Step Time Lambda 34667000 693340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12583e+03 1.21728e+04 3.22668e+01 8.41746e+01 -9.11968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46834e+04 -1.52411e+04 -1.25706e+05 3.09351e+04 -9.47712e+04 Temperature Pressure (bar) Constr. rmsd 2.95909e+02 -3.25982e+01 1.91248e-04 DD step 34667499 load imb.: force 18.1% Step Time Lambda 34667500 693350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99354e+03 1.23300e+04 2.11697e+01 7.99963e+01 -9.09672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51764e+04 -1.52433e+04 -1.25962e+05 3.12932e+04 -9.46690e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 -3.81258e+01 1.87371e-04 DD step 34667999 load imb.: force 23.9% Step Time Lambda 34668000 693360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00252e+03 1.21366e+04 2.36024e+01 7.08422e+01 -9.07949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44925e+04 -1.52984e+04 -1.25352e+05 3.13492e+04 -9.40030e+04 Temperature Pressure (bar) Constr. rmsd 2.99871e+02 -1.02784e+02 1.85949e-04 DD step 34668499 load imb.: force 24.3% Step Time Lambda 34668500 693370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18450e+03 1.22307e+04 3.22708e+01 6.28586e+01 -9.10044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44839e+04 -1.52773e+04 -1.25255e+05 3.11835e+04 -9.40718e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 -3.85387e+01 1.93294e-04 DD step 34668999 load imb.: force 20.9% Step Time Lambda 34669000 693380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02658e+03 1.22593e+04 2.29925e+01 6.12757e+01 -9.16091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46408e+04 -1.54168e+04 -1.26297e+05 3.11580e+04 -9.51385e+04 Temperature Pressure (bar) Constr. rmsd 2.98042e+02 -3.15324e+01 2.03863e-04 DD step 34669499 load imb.: force 23.9% Step Time Lambda 34669500 693390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08281e+03 1.24138e+04 4.15508e+01 5.95308e+01 -9.06402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49214e+04 -1.53814e+04 -1.25345e+05 3.10448e+04 -9.43006e+04 Temperature Pressure (bar) Constr. rmsd 2.96958e+02 2.39126e+00 1.94424e-04 DD step 34669999 load imb.: force 23.7% Step Time Lambda 34670000 693400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09913e+03 1.23983e+04 3.49675e+01 6.51012e+01 -9.12936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52963e+04 -1.54871e+04 -1.26480e+05 3.15749e+04 -9.49047e+04 Temperature Pressure (bar) Constr. rmsd 3.02029e+02 -5.93457e+01 1.90573e-04 DD step 34670499 load imb.: force 20.0% Step Time Lambda 34670500 693410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08629e+03 1.23635e+04 2.65550e+01 7.41265e+01 -9.13856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50015e+04 -1.53960e+04 -1.26233e+05 3.10157e+04 -9.52170e+04 Temperature Pressure (bar) Constr. rmsd 2.96680e+02 1.66828e+01 2.00558e-04 DD step 34670999 load imb.: force 21.6% Step Time Lambda 34671000 693420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90867e+03 1.25186e+04 5.37481e+01 4.40825e+01 -9.10901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50135e+04 -1.52454e+04 -1.25824e+05 3.11072e+04 -9.47166e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 6.70353e+01 1.93415e-04 DD step 34671499 load imb.: force 20.4% Step Time Lambda 34671500 693430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20307e+03 1.22373e+04 1.92909e+01 7.69780e+01 -9.07560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44968e+04 -1.52443e+04 -1.24960e+05 3.15996e+04 -9.33609e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 -3.01363e+01 1.97739e-04 DD step 34671999 load imb.: force 19.2% Step Time Lambda 34672000 693440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08504e+03 1.21406e+04 2.68468e+01 6.33140e+01 -9.16160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41592e+04 -1.51410e+04 -1.25600e+05 3.17713e+04 -9.38291e+04 Temperature Pressure (bar) Constr. rmsd 3.03908e+02 -8.47150e+01 2.07769e-04 DD step 34672499 load imb.: force 20.7% Step Time Lambda 34672500 693450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05250e+03 1.21911e+04 3.57952e+01 7.04231e+01 -9.11024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43086e+04 -1.51871e+04 -1.25248e+05 3.15628e+04 -9.36855e+04 Temperature Pressure (bar) Constr. rmsd 3.01914e+02 -7.70749e+01 1.97390e-04 DD step 34672999 load imb.: force 20.4% Step Time Lambda 34673000 693460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18274e+03 1.23668e+04 3.34120e+01 8.23431e+01 -9.10282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48432e+04 -1.52086e+04 -1.25415e+05 3.15017e+04 -9.39130e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 1.17919e+02 1.95704e-04 DD step 34673499 load imb.: force 20.9% Step Time Lambda 34673500 693470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95558e+03 1.21398e+04 2.52944e+01 5.03269e+01 -9.14477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45379e+04 -1.52521e+04 -1.26067e+05 3.10584e+04 -9.50082e+04 Temperature Pressure (bar) Constr. rmsd 2.97089e+02 3.46471e+00 1.99978e-04 DD step 34673999 load imb.: force 22.3% Step Time Lambda 34674000 693480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92476e+03 1.23325e+04 2.66856e+01 4.94583e+01 -9.08523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49589e+04 -1.52554e+04 -1.25733e+05 3.12275e+04 -9.45057e+04 Temperature Pressure (bar) Constr. rmsd 2.98707e+02 -4.01098e+00 1.93829e-04 DD step 34674499 load imb.: force 21.3% Step Time Lambda 34674500 693490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00201e+03 1.21366e+04 2.00116e+01 8.76434e+01 -9.09564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44222e+04 -1.51187e+04 -1.25251e+05 3.15730e+04 -9.36781e+04 Temperature Pressure (bar) Constr. rmsd 3.02011e+02 1.60619e+01 1.96624e-04 DD step 34674999 load imb.: force 18.2% Step Time Lambda 34675000 693500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13339e+03 1.22500e+04 2.86800e+01 5.01324e+01 -9.12399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47705e+04 -1.53353e+04 -1.25883e+05 3.16088e+04 -9.42747e+04 Temperature Pressure (bar) Constr. rmsd 3.02353e+02 3.05707e+01 1.83998e-04 DD step 34675499 load imb.: force 23.5% Step Time Lambda 34675500 693510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16752e+03 1.21768e+04 3.61095e+01 8.63007e+01 -9.06089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49074e+04 -1.52480e+04 -1.25298e+05 3.15914e+04 -9.37061e+04 Temperature Pressure (bar) Constr. rmsd 3.02187e+02 1.22909e+01 2.03502e-04 DD step 34675999 load imb.: force 19.1% Step Time Lambda 34676000 693520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84405e+03 1.21998e+04 2.91626e+01 7.90401e+01 -9.08238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45995e+04 -1.50911e+04 -1.25362e+05 3.12779e+04 -9.40844e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 3.81204e+01 1.86665e-04 DD step 34676499 load imb.: force 20.2% Step Time Lambda 34676500 693530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94034e+03 1.22468e+04 1.63765e+01 5.84971e+01 -9.10296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48824e+04 -1.52078e+04 -1.25858e+05 3.15575e+04 -9.43003e+04 Temperature Pressure (bar) Constr. rmsd 3.01863e+02 -1.96515e+01 2.05526e-04 DD step 34676999 load imb.: force 23.9% Step Time Lambda 34677000 693540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84371e+03 1.22939e+04 1.93655e+01 6.01470e+01 -9.09332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48495e+04 -1.51886e+04 -1.25754e+05 3.14651e+04 -9.42891e+04 Temperature Pressure (bar) Constr. rmsd 3.00979e+02 -2.30747e+01 1.97006e-04 DD step 34677499 load imb.: force 23.9% Step Time Lambda 34677500 693550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02587e+03 1.21993e+04 3.61003e+01 6.59123e+01 -9.10885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42618e+04 -1.53172e+04 -1.25340e+05 3.15696e+04 -9.37708e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 -4.65768e-01 1.98900e-04 DD step 34677999 load imb.: force 30.6% Step Time Lambda 34678000 693560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12716e+03 1.21914e+04 2.49854e+01 6.67461e+01 -9.10482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48999e+04 -1.53389e+04 -1.25877e+05 3.17066e+04 -9.41702e+04 Temperature Pressure (bar) Constr. rmsd 3.03289e+02 2.32034e+01 2.12395e-04 DD step 34678499 load imb.: force 19.1% Step Time Lambda 34678500 693570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05694e+03 1.21110e+04 3.38137e+01 8.40564e+01 -9.12552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44198e+04 -1.51897e+04 -1.25579e+05 3.11966e+04 -9.43823e+04 Temperature Pressure (bar) Constr. rmsd 2.98411e+02 -3.59716e+01 1.90370e-04 DD step 34678999 load imb.: force 18.2% Step Time Lambda 34679000 693580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06248e+03 1.20907e+04 4.07064e+01 4.33103e+01 -9.14973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45495e+04 -1.51137e+04 -1.25923e+05 3.11149e+04 -9.48083e+04 Temperature Pressure (bar) Constr. rmsd 2.97630e+02 -2.96189e+01 1.90370e-04 DD step 34679499 load imb.: force 23.6% Step Time Lambda 34679500 693590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17372e+03 1.23746e+04 3.64417e+01 6.37545e+01 -9.16652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43942e+04 -1.53808e+04 -1.25792e+05 3.11178e+04 -9.46739e+04 Temperature Pressure (bar) Constr. rmsd 2.97657e+02 -4.17655e+01 2.08433e-04 DD step 34679999 load imb.: force 21.7% Step Time Lambda 34680000 693600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92571e+03 1.24677e+04 3.64017e+01 4.85130e+01 -9.10066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50598e+04 -1.52204e+04 -1.25809e+05 3.17592e+04 -9.40493e+04 Temperature Pressure (bar) Constr. rmsd 3.03792e+02 3.06469e+01 2.08152e-04 DD step 34680499 load imb.: force 24.2% Step Time Lambda 34680500 693610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12803e+03 1.22634e+04 3.77760e+01 6.24479e+01 -9.10894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50988e+04 -1.52193e+04 -1.25916e+05 3.10121e+04 -9.49038e+04 Temperature Pressure (bar) Constr. rmsd 2.96645e+02 3.10413e+01 2.01493e-04 DD step 34680999 load imb.: force 25.3% Step Time Lambda 34681000 693620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13780e+03 1.23086e+04 2.66363e+01 7.65716e+01 -9.05822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46833e+04 -1.52299e+04 -1.24946e+05 3.09144e+04 -9.40315e+04 Temperature Pressure (bar) Constr. rmsd 2.95711e+02 2.46960e+01 2.05140e-04 DD step 34681499 load imb.: force 18.2% Step Time Lambda 34681500 693630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95635e+03 1.24278e+04 3.09005e+01 5.88674e+01 -9.12634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48513e+04 -1.53111e+04 -1.25952e+05 3.11448e+04 -9.48070e+04 Temperature Pressure (bar) Constr. rmsd 2.97915e+02 1.63372e+01 2.01545e-04 DD step 34681999 load imb.: force 23.0% Step Time Lambda 34682000 693640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94484e+03 1.23269e+04 4.39260e+01 7.84989e+01 -9.09070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48258e+04 -1.52337e+04 -1.25572e+05 3.17463e+04 -9.38260e+04 Temperature Pressure (bar) Constr. rmsd 3.03669e+02 1.81393e+01 2.04088e-04 DD step 34682499 load imb.: force 20.0% Step Time Lambda 34682500 693650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30655e+03 1.25018e+04 3.99864e+01 6.77651e+01 -9.10641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51726e+04 -1.53427e+04 -1.25663e+05 3.14431e+04 -9.42202e+04 Temperature Pressure (bar) Constr. rmsd 3.00769e+02 -1.12291e+02 1.92568e-04 DD step 34682999 load imb.: force 25.6% Step Time Lambda 34683000 693660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98327e+03 1.22579e+04 3.12398e+01 5.17427e+01 -9.18155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45547e+04 -1.51736e+04 -1.26220e+05 3.14040e+04 -9.48157e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 8.80910e+01 1.94342e-04 DD step 34683499 load imb.: force 19.0% Step Time Lambda 34683500 693670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12420e+03 1.23147e+04 2.24978e+01 5.39394e+01 -9.09905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48768e+04 -1.53210e+04 -1.25673e+05 3.16346e+04 -9.40384e+04 Temperature Pressure (bar) Constr. rmsd 3.02600e+02 -1.95952e+01 2.04957e-04 DD step 34683999 load imb.: force 18.1% Step Time Lambda 34684000 693680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22814e+03 1.25318e+04 3.45679e+01 5.89613e+01 -9.14912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52710e+04 -1.55505e+04 -1.26459e+05 3.12276e+04 -9.52315e+04 Temperature Pressure (bar) Constr. rmsd 2.98707e+02 -5.54960e+01 1.92769e-04 DD step 34684499 load imb.: force 19.7% Step Time Lambda 34684500 693690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15905e+03 1.24064e+04 3.34649e+01 6.76531e+01 -9.11864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48668e+04 -1.52888e+04 -1.25675e+05 3.12317e+04 -9.44438e+04 Temperature Pressure (bar) Constr. rmsd 2.98746e+02 -7.91954e+01 2.00847e-04 DD step 34684999 load imb.: force 22.8% Step Time Lambda 34685000 693700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28110e+03 1.21685e+04 3.57453e+01 3.97502e+01 -9.12805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47522e+04 -1.52520e+04 -1.25759e+05 3.08861e+04 -9.48734e+04 Temperature Pressure (bar) Constr. rmsd 2.95440e+02 -4.98168e+01 1.83596e-04 DD step 34685499 load imb.: force 22.2% Step Time Lambda 34685500 693710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16731e+03 1.23983e+04 2.59846e+01 5.39569e+01 -9.05478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49354e+04 -1.53917e+04 -1.25229e+05 3.16289e+04 -9.36004e+04 Temperature Pressure (bar) Constr. rmsd 3.02546e+02 -7.82562e+01 2.01561e-04 DD step 34685999 load imb.: force 21.6% Step Time Lambda 34686000 693720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13587e+03 1.22084e+04 2.64117e+01 5.45134e+01 -9.10972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46667e+04 -1.51928e+04 -1.25532e+05 3.11609e+04 -9.43706e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 2.01361e+00 1.91151e-04 DD step 34686499 load imb.: force 20.9% Step Time Lambda 34686500 693730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26196e+03 1.21125e+04 1.77447e+01 6.56601e+01 -9.06400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50800e+04 -1.51838e+04 -1.25446e+05 3.15422e+04 -9.39037e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 4.10220e+01 1.97620e-04 DD step 34686999 load imb.: force 23.2% Step Time Lambda 34687000 693740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02977e+03 1.25046e+04 3.11478e+01 6.04481e+01 -9.10478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52414e+04 -1.53392e+04 -1.26002e+05 3.12655e+04 -9.47370e+04 Temperature Pressure (bar) Constr. rmsd 2.99069e+02 5.55034e+01 1.97351e-04 DD step 34687499 load imb.: force 23.0% Step Time Lambda 34687500 693750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19963e+03 1.21739e+04 3.59576e+01 7.22615e+01 -9.07246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49447e+04 -1.52910e+04 -1.25478e+05 3.15890e+04 -9.38895e+04 Temperature Pressure (bar) Constr. rmsd 3.02164e+02 5.63187e+01 1.99326e-04 DD step 34687999 load imb.: force 18.5% Step Time Lambda 34688000 693760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11619e+03 1.21718e+04 2.12180e+01 7.01060e+01 -9.13674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44560e+04 -1.50960e+04 -1.25540e+05 3.14356e+04 -9.41045e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 -2.66057e+01 1.85996e-04 DD step 34688499 load imb.: force 21.7% Step Time Lambda 34688500 693770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88082e+03 1.20848e+04 3.95490e+01 5.37535e+01 -9.07088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40267e+04 -1.50806e+04 -1.24757e+05 3.17445e+04 -9.30127e+04 Temperature Pressure (bar) Constr. rmsd 3.03651e+02 -1.51629e+01 2.05235e-04 DD step 34688999 load imb.: force 19.8% Step Time Lambda 34689000 693780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05368e+03 1.24232e+04 2.82011e+01 7.41530e+01 -9.11118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43770e+04 -1.51793e+04 -1.25089e+05 3.10157e+04 -9.40732e+04 Temperature Pressure (bar) Constr. rmsd 2.96680e+02 -8.10782e+01 2.00350e-04 DD step 34689499 load imb.: force 20.6% Step Time Lambda 34689500 693790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05821e+03 1.22390e+04 2.26575e+01 4.95250e+01 -9.11793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43950e+04 -1.51447e+04 -1.25350e+05 3.16071e+04 -9.37424e+04 Temperature Pressure (bar) Constr. rmsd 3.02338e+02 4.94557e+01 1.96587e-04 DD step 34689999 load imb.: force 24.2% Step Time Lambda 34690000 693800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08051e+03 1.22480e+04 3.72917e+01 6.30419e+01 -9.07328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47491e+04 -1.52264e+04 -1.25279e+05 3.13567e+04 -9.39228e+04 Temperature Pressure (bar) Constr. rmsd 2.99942e+02 -8.23744e+01 1.90831e-04 DD step 34690499 load imb.: force 24.3% Step Time Lambda 34690500 693810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00746e+03 1.22747e+04 3.65723e+01 4.11715e+01 -9.11943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51704e+04 -1.51967e+04 -1.26202e+05 3.16717e+04 -9.45298e+04 Temperature Pressure (bar) Constr. rmsd 3.02955e+02 -1.28416e+01 1.92461e-04 DD step 34690999 load imb.: force 24.6% Step Time Lambda 34691000 693820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08170e+03 1.24235e+04 2.45942e+01 6.74747e+01 -9.12148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55273e+04 -1.53250e+04 -1.26470e+05 3.13250e+04 -9.51448e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 3.83007e+01 1.95022e-04 DD step 34691499 load imb.: force 25.7% Step Time Lambda 34691500 693830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00994e+03 1.21944e+04 3.56352e+01 5.96058e+01 -9.15680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52966e+04 -1.53230e+04 -1.26888e+05 3.16122e+04 -9.52758e+04 Temperature Pressure (bar) Constr. rmsd 3.02386e+02 2.19941e+01 1.89186e-04 DD step 34691999 load imb.: force 20.6% Step Time Lambda 34692000 693840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15600e+03 1.23363e+04 2.53783e+01 6.50049e+01 -9.15917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42305e+04 -1.52357e+04 -1.25475e+05 3.09626e+04 -9.45126e+04 Temperature Pressure (bar) Constr. rmsd 2.96173e+02 5.91591e+01 1.89962e-04 DD step 34692499 load imb.: force 27.5% Step Time Lambda 34692500 693850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94457e+03 1.21679e+04 2.67349e+01 5.59745e+01 -9.10838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44377e+04 -1.51844e+04 -1.25511e+05 3.09548e+04 -9.45560e+04 Temperature Pressure (bar) Constr. rmsd 2.96098e+02 -1.83807e+01 2.05814e-04 DD step 34692999 load imb.: force 17.9% Step Time Lambda 34693000 693860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83162e+03 1.21681e+04 2.34483e+01 4.76851e+01 -9.12041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47072e+04 -1.51550e+04 -1.25995e+05 3.12409e+04 -9.47546e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 -2.05456e+01 1.92061e-04 DD step 34693499 load imb.: force 17.1% Step Time Lambda 34693500 693870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89740e+03 1.21394e+04 4.38955e+01 5.79695e+01 -9.16500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42113e+04 -1.50716e+04 -1.25794e+05 3.14928e+04 -9.43014e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 6.47754e+01 2.01294e-04 DD step 34693999 load imb.: force 25.9% Step Time Lambda 34694000 693880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95625e+03 1.22743e+04 2.01840e+01 6.26176e+01 -9.12721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47938e+04 -1.52179e+04 -1.25970e+05 3.14721e+04 -9.44983e+04 Temperature Pressure (bar) Constr. rmsd 3.01046e+02 -1.05883e+01 1.98650e-04 DD step 34694499 load imb.: force 18.3% Step Time Lambda 34694500 693890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08381e+03 1.24025e+04 2.23095e+01 8.64470e+01 -9.10261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48402e+04 -1.54017e+04 -1.25673e+05 3.12322e+04 -9.44408e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 -2.88591e+01 1.93523e-04 DD step 34694999 load imb.: force 22.3% Step Time Lambda 34695000 693900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98830e+03 1.22751e+04 2.65769e+01 7.17011e+01 -9.10030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45183e+04 -1.52006e+04 -1.25360e+05 3.17716e+04 -9.35887e+04 Temperature Pressure (bar) Constr. rmsd 3.03910e+02 -1.33175e+02 2.01700e-04 DD step 34695499 load imb.: force 23.8% Step Time Lambda 34695500 693910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24409e+03 1.23134e+04 3.86048e+01 8.56777e+01 -9.11438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43924e+04 -1.52463e+04 -1.25101e+05 3.15498e+04 -9.35510e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 2.90433e+01 1.92476e-04 DD step 34695999 load imb.: force 20.9% Step Time Lambda 34696000 693920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06480e+03 1.22132e+04 2.03958e+01 1.02078e+02 -9.08855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51594e+04 -1.51624e+04 -1.25807e+05 3.12046e+04 -9.46022e+04 Temperature Pressure (bar) Constr. rmsd 2.98487e+02 3.54773e+01 1.89657e-04 DD step 34696499 load imb.: force 18.5% Step Time Lambda 34696500 693930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07459e+03 1.19847e+04 3.50161e+01 6.89255e+01 -9.14182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47765e+04 -1.51089e+04 -1.26140e+05 3.09919e+04 -9.51484e+04 Temperature Pressure (bar) Constr. rmsd 2.96453e+02 5.29306e+01 1.97419e-04 DD step 34696999 load imb.: force 22.4% Step Time Lambda 34697000 693940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10027e+03 1.21787e+04 3.34078e+01 7.02373e+01 -9.11399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47970e+04 -1.52531e+04 -1.25807e+05 3.15151e+04 -9.42923e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 -1.96435e+01 1.92720e-04 DD step 34697499 load imb.: force 21.5% Step Time Lambda 34697500 693950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88518e+03 1.21615e+04 3.81374e+01 5.80447e+01 -9.08929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51022e+04 -1.51625e+04 -1.26015e+05 3.15922e+04 -9.44225e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 -1.32273e+00 1.91867e-04 DD step 34697999 load imb.: force 26.4% Step Time Lambda 34698000 693960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97617e+03 1.22815e+04 2.46140e+01 6.02356e+01 -9.09062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51054e+04 -1.51783e+04 -1.25847e+05 3.10189e+04 -9.48285e+04 Temperature Pressure (bar) Constr. rmsd 2.96711e+02 -2.43010e+01 1.96005e-04 DD step 34698499 load imb.: force 19.7% Step Time Lambda 34698500 693970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08703e+03 1.24073e+04 1.52126e+01 6.37160e+01 -9.05955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54262e+04 -1.53329e+04 -1.25781e+05 3.17752e+04 -9.40061e+04 Temperature Pressure (bar) Constr. rmsd 3.03946e+02 4.65890e+01 1.94116e-04 DD step 34698999 load imb.: force 25.5% Step Time Lambda 34699000 693980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96991e+03 1.19818e+04 3.01041e+01 7.54763e+01 -9.03695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44017e+04 -1.52228e+04 -1.24937e+05 3.17912e+04 -9.31454e+04 Temperature Pressure (bar) Constr. rmsd 3.04098e+02 1.23651e+01 2.00075e-04 DD step 34699499 load imb.: force 19.5% Step Time Lambda 34699500 693990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09908e+03 1.23739e+04 3.57682e+01 5.43087e+01 -9.07034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49423e+04 -1.52346e+04 -1.25317e+05 3.15733e+04 -9.37439e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 5.35539e+01 2.05990e-04 DD step 34699999 load imb.: force 25.1% Step Time Lambda 34700000 694000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16046e+03 1.22840e+04 2.31622e+01 5.00714e+01 -9.13076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50668e+04 -1.53757e+04 -1.26232e+05 3.18423e+04 -9.43902e+04 Temperature Pressure (bar) Constr. rmsd 3.04587e+02 3.76175e+01 1.92354e-04 DD step 34700499 load imb.: force 20.2% Step Time Lambda 34700500 694010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08549e+03 1.22669e+04 4.68368e+01 5.55434e+01 -9.10562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45837e+04 -1.52940e+04 -1.25479e+05 3.10070e+04 -9.44721e+04 Temperature Pressure (bar) Constr. rmsd 2.96597e+02 1.45687e+01 1.86387e-04 DD step 34700999 load imb.: force 23.6% Step Time Lambda 34701000 694020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14394e+03 1.26074e+04 2.27323e+01 6.29043e+01 -9.12713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50816e+04 -1.53672e+04 -1.25883e+05 3.19511e+04 -9.39321e+04 Temperature Pressure (bar) Constr. rmsd 3.05628e+02 3.21090e+00 1.88659e-04 DD step 34701499 load imb.: force 19.7% Step Time Lambda 34701500 694030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26999e+03 1.24024e+04 3.67164e+01 6.23478e+01 -9.09739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48543e+04 -1.52615e+04 -1.25318e+05 3.11957e+04 -9.41226e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 8.98238e+01 1.93468e-04 DD step 34701999 load imb.: force 23.3% Step Time Lambda 34702000 694040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10731e+03 1.24245e+04 6.08160e+01 5.92925e+01 -9.10899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52754e+04 -1.52405e+04 -1.25954e+05 3.19609e+04 -9.39931e+04 Temperature Pressure (bar) Constr. rmsd 3.05721e+02 5.94215e+01 2.16544e-04 DD step 34702499 load imb.: force 23.5% Step Time Lambda 34702500 694050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06705e+03 1.21933e+04 1.64493e+01 5.08570e+01 -9.12365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50402e+04 -1.53235e+04 -1.26273e+05 3.17172e+04 -9.45554e+04 Temperature Pressure (bar) Constr. rmsd 3.03390e+02 1.96033e+01 1.99663e-04 DD step 34702999 load imb.: force 24.5% Step Time Lambda 34703000 694060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17919e+03 1.22038e+04 2.44077e+01 5.52502e+01 -9.04864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54268e+04 -1.52572e+04 -1.25708e+05 3.14001e+04 -9.43076e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 7.06435e+01 1.96839e-04 DD step 34703499 load imb.: force 22.6% Step Time Lambda 34703500 694070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02112e+03 1.22465e+04 2.58050e+01 5.99202e+01 -9.08662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45350e+04 -1.51459e+04 -1.25194e+05 3.23055e+04 -9.28883e+04 Temperature Pressure (bar) Constr. rmsd 3.09018e+02 -1.89279e+00 2.03868e-04 DD step 34703999 load imb.: force 26.8% Step Time Lambda 34704000 694080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99585e+03 1.21931e+04 3.31218e+01 5.26003e+01 -9.08045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45337e+04 -1.51470e+04 -1.25210e+05 3.12893e+04 -9.39211e+04 Temperature Pressure (bar) Constr. rmsd 2.99297e+02 -2.54275e+01 1.86553e-04 DD step 34704499 load imb.: force 25.4% Step Time Lambda 34704500 694090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90942e+03 1.23589e+04 2.81125e+01 7.13485e+01 -9.11112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49903e+04 -1.53177e+04 -1.26051e+05 3.09501e+04 -9.51014e+04 Temperature Pressure (bar) Constr. rmsd 2.96053e+02 2.29409e+01 2.00556e-04 DD step 34704999 load imb.: force 24.8% Step Time Lambda 34705000 694100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15257e+03 1.22794e+04 2.24506e+01 7.93510e+01 -9.09051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49703e+04 -1.53919e+04 -1.25734e+05 3.15999e+04 -9.41336e+04 Temperature Pressure (bar) Constr. rmsd 3.02269e+02 6.72348e+00 1.95972e-04 DD step 34705499 load imb.: force 23.4% Step Time Lambda 34705500 694110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09547e+03 1.24482e+04 3.64723e+01 5.19281e+01 -9.09394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48465e+04 -1.52312e+04 -1.25385e+05 3.13920e+04 -9.39929e+04 Temperature Pressure (bar) Constr. rmsd 3.00280e+02 5.42318e+00 1.98258e-04 DD step 34705999 load imb.: force 27.0% Step Time Lambda 34706000 694120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93027e+03 1.21446e+04 2.44570e+01 6.35936e+01 -9.10550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48570e+04 -1.52031e+04 -1.25952e+05 3.17684e+04 -9.41839e+04 Temperature Pressure (bar) Constr. rmsd 3.03881e+02 -2.17405e+01 2.07684e-04 DD step 34706499 load imb.: force 27.6% Step Time Lambda 34706500 694130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03357e+03 1.22280e+04 2.66010e+01 4.71477e+01 -9.07207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45896e+04 -1.52074e+04 -1.25182e+05 3.13249e+04 -9.38575e+04 Temperature Pressure (bar) Constr. rmsd 2.99638e+02 -1.32301e+02 1.86478e-04 DD step 34706999 load imb.: force 24.1% Step Time Lambda 34707000 694140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01827e+03 1.23640e+04 2.87299e+01 5.33259e+01 -9.09815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50614e+04 -1.52708e+04 -1.25849e+05 3.15772e+04 -9.42723e+04 Temperature Pressure (bar) Constr. rmsd 3.02051e+02 -8.68441e+01 2.00059e-04 DD step 34707499 load imb.: force 20.4% Step Time Lambda 34707500 694150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02690e+03 1.23650e+04 5.32353e+01 5.09056e+01 -9.09931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46584e+04 -1.52908e+04 -1.25446e+05 3.14372e+04 -9.40092e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 -1.73071e+01 1.89222e-04 DD step 34707999 load imb.: force 27.8% Step Time Lambda 34708000 694160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21526e+03 1.19784e+04 3.31626e+01 5.71431e+01 -9.14776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42592e+04 -1.51599e+04 -1.25613e+05 3.09979e+04 -9.46148e+04 Temperature Pressure (bar) Constr. rmsd 2.96510e+02 -2.33094e+01 1.90706e-04 DD step 34708499 load imb.: force 19.8% Step Time Lambda 34708500 694170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16144e+03 1.22556e+04 3.83360e+01 7.03889e+01 -9.13807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51463e+04 -1.53573e+04 -1.26359e+05 3.16827e+04 -9.46759e+04 Temperature Pressure (bar) Constr. rmsd 3.03061e+02 5.40392e+01 1.92063e-04 DD step 34708999 load imb.: force 25.0% Step Time Lambda 34709000 694180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18740e+03 1.22914e+04 1.77958e+01 8.32926e+01 -9.08923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41837e+04 -1.52017e+04 -1.24698e+05 3.14519e+04 -9.32458e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 -3.41083e+01 1.99708e-04 DD step 34709499 load imb.: force 23.0% Step Time Lambda 34709500 694190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19496e+03 1.21986e+04 3.56454e+01 8.16885e+01 -9.08953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46206e+04 -1.52680e+04 -1.25273e+05 3.13802e+04 -9.38928e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 2.94686e+01 2.08225e-04 DD step 34709999 load imb.: force 21.9% Step Time Lambda 34710000 694200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02600e+03 1.23125e+04 2.96855e+01 5.86111e+01 -9.06783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54484e+04 -1.51739e+04 -1.25874e+05 3.12760e+04 -9.45977e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 4.60998e+01 1.90745e-04 DD step 34710499 load imb.: force 19.7% Step Time Lambda 34710500 694210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95036e+03 1.22801e+04 3.13802e+01 3.94788e+01 -9.05866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44715e+04 -1.53254e+04 -1.25082e+05 3.12106e+04 -9.38716e+04 Temperature Pressure (bar) Constr. rmsd 2.98544e+02 -9.72364e+00 1.98412e-04 DD step 34710999 load imb.: force 19.5% Step Time Lambda 34711000 694220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04385e+03 1.23784e+04 3.22833e+01 4.51024e+01 -9.08540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46995e+04 -1.53792e+04 -1.25433e+05 3.16815e+04 -9.37515e+04 Temperature Pressure (bar) Constr. rmsd 3.03049e+02 -2.25581e+01 2.04285e-04 DD step 34711499 load imb.: force 20.6% Step Time Lambda 34711500 694230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41165e+03 1.22927e+04 3.88153e+01 6.42605e+01 -9.14054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50803e+04 -1.53236e+04 -1.26002e+05 3.14801e+04 -9.45219e+04 Temperature Pressure (bar) Constr. rmsd 3.01122e+02 -9.66429e+01 1.94353e-04 DD step 34711999 load imb.: force 22.8% Step Time Lambda 34712000 694240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11273e+03 1.21874e+04 2.70116e+01 5.30240e+01 -9.11988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48248e+04 -1.51925e+04 -1.25836e+05 3.07166e+04 -9.51193e+04 Temperature Pressure (bar) Constr. rmsd 2.93819e+02 3.72981e+01 1.93507e-04 DD step 34712499 load imb.: force 22.1% Step Time Lambda 34712500 694250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23132e+03 1.22972e+04 2.36375e+01 8.49669e+01 -9.10627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46732e+04 -1.53436e+04 -1.25442e+05 3.18958e+04 -9.35466e+04 Temperature Pressure (bar) Constr. rmsd 3.05098e+02 -3.26951e+01 1.92391e-04 DD step 34712999 load imb.: force 21.5% Step Time Lambda 34713000 694260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13626e+03 1.23801e+04 2.23805e+01 7.12414e+01 -9.10114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51178e+04 -1.53015e+04 -1.25821e+05 3.09931e+04 -9.48276e+04 Temperature Pressure (bar) Constr. rmsd 2.96464e+02 -8.98913e+01 1.96805e-04 DD step 34713499 load imb.: force 19.7% Step Time Lambda 34713500 694270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03620e+03 1.22519e+04 2.37773e+01 6.26278e+01 -9.08101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47082e+04 -1.53653e+04 -1.25509e+05 3.15046e+04 -9.40045e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 -3.74443e+01 2.01430e-04 DD step 34713999 load imb.: force 23.5% Step Time Lambda 34714000 694280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22523e+03 1.23531e+04 1.92811e+01 5.91000e+01 -9.11957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46269e+04 -1.53653e+04 -1.25531e+05 3.15480e+04 -9.39832e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 -7.41802e+01 1.90800e-04 DD step 34714499 load imb.: force 23.6% Step Time Lambda 34714500 694290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14609e+03 1.21675e+04 3.17349e+01 5.51978e+01 -9.08399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49431e+04 -1.52711e+04 -1.25653e+05 3.10313e+04 -9.46222e+04 Temperature Pressure (bar) Constr. rmsd 2.96829e+02 4.30207e+00 1.87251e-04 DD step 34714999 load imb.: force 19.9% Step Time Lambda 34715000 694300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10424e+03 1.24426e+04 3.12854e+01 5.88255e+01 -9.07447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49732e+04 -1.53467e+04 -1.25428e+05 3.10889e+04 -9.43388e+04 Temperature Pressure (bar) Constr. rmsd 2.97380e+02 1.61936e+01 1.98350e-04 DD step 34715499 load imb.: force 20.6% Step Time Lambda 34715500 694310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06845e+03 1.21707e+04 2.47646e+01 6.87809e+01 -9.12236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46308e+04 -1.51481e+04 -1.25670e+05 3.13402e+04 -9.43296e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 4.29583e+01 2.04423e-04 DD step 34715999 load imb.: force 21.3% Step Time Lambda 34716000 694320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24169e+03 1.23411e+04 3.16752e+01 4.24464e+01 -9.12954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53653e+04 -1.52774e+04 -1.26281e+05 3.09261e+04 -9.53550e+04 Temperature Pressure (bar) Constr. rmsd 2.95823e+02 1.11748e+02 1.93721e-04 DD step 34716499 load imb.: force 25.3% Step Time Lambda 34716500 694330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08555e+03 1.20271e+04 2.66003e+01 5.37819e+01 -9.08089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43375e+04 -1.50361e+04 -1.24989e+05 3.14047e+04 -9.35847e+04 Temperature Pressure (bar) Constr. rmsd 3.00402e+02 -2.32274e-01 1.97373e-04 DD step 34716999 load imb.: force 22.1% Step Time Lambda 34717000 694340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96455e+03 1.22924e+04 2.37834e+01 4.21919e+01 -9.18684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40955e+04 -1.51300e+04 -1.25771e+05 3.12129e+04 -9.45580e+04 Temperature Pressure (bar) Constr. rmsd 2.98567e+02 -9.95480e+01 1.99173e-04 DD step 34717499 load imb.: force 23.4% Step Time Lambda 34717500 694350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17496e+03 1.19331e+04 3.18448e+01 5.26201e+01 -9.04530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45847e+04 -1.51450e+04 -1.24990e+05 3.19434e+04 -9.30468e+04 Temperature Pressure (bar) Constr. rmsd 3.05554e+02 1.05732e+02 1.98787e-04 DD step 34717999 load imb.: force 18.4% Step Time Lambda 34718000 694360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15348e+03 1.21355e+04 2.90327e+01 4.84234e+01 -9.09869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40405e+04 -1.51611e+04 -1.24822e+05 3.16617e+04 -9.31604e+04 Temperature Pressure (bar) Constr. rmsd 3.02860e+02 -1.12995e+02 1.96758e-04 DD step 34718499 load imb.: force 22.9% Step Time Lambda 34718500 694370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89266e+03 1.20382e+04 2.76061e+01 6.80789e+01 -9.12131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45179e+04 -1.51945e+04 -1.25899e+05 3.15203e+04 -9.43786e+04 Temperature Pressure (bar) Constr. rmsd 3.01507e+02 5.93449e+01 1.94078e-04 DD step 34718999 load imb.: force 19.6% Step Time Lambda 34719000 694380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01668e+03 1.22510e+04 2.78509e+01 6.48346e+01 -9.14354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43843e+04 -1.52227e+04 -1.25682e+05 3.14585e+04 -9.42236e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 -2.00576e+01 1.93190e-04 DD step 34719499 load imb.: force 23.4% Step Time Lambda 34719500 694390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07802e+03 1.22430e+04 2.60039e+01 5.18856e+01 -9.07059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46734e+04 -1.52420e+04 -1.25222e+05 3.13285e+04 -9.38940e+04 Temperature Pressure (bar) Constr. rmsd 2.99672e+02 -1.63997e+01 1.91965e-04 DD step 34719999 load imb.: force 21.6% Step Time Lambda 34720000 694400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26672e+03 1.22746e+04 2.94336e+01 6.10655e+01 -9.13013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49058e+04 -1.53004e+04 -1.25876e+05 3.14992e+04 -9.43765e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 5.45221e+01 1.91124e-04 Writing checkpoint, step 34720355 at Fri Nov 28 10:47:35 2014 DD step 34720499 load imb.: force 20.9% Step Time Lambda 34720500 694410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03994e+03 1.21428e+04 5.27962e+01 4.96094e+01 -9.09721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51290e+04 -1.52329e+04 -1.26049e+05 3.12784e+04 -9.47704e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 6.11845e+01 1.96155e-04 DD step 34720999 load imb.: force 24.9% Step Time Lambda 34721000 694420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06375e+03 1.23346e+04 3.90587e+01 6.03586e+01 -9.13472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44229e+04 -1.53115e+04 -1.25584e+05 3.17206e+04 -9.38633e+04 Temperature Pressure (bar) Constr. rmsd 3.03423e+02 4.98276e+00 1.97700e-04 DD step 34721499 load imb.: force 25.4% Step Time Lambda 34721500 694430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09915e+03 1.23343e+04 3.03142e+01 6.67455e+01 -9.10835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48304e+04 -1.52669e+04 -1.25650e+05 3.12210e+04 -9.44292e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 -8.47422e+01 1.88088e-04 DD step 34721999 load imb.: force 27.2% Step Time Lambda 34722000 694440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01373e+03 1.21225e+04 1.41156e+01 6.72510e+01 -9.14445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44895e+04 -1.51845e+04 -1.25901e+05 3.11247e+04 -9.47763e+04 Temperature Pressure (bar) Constr. rmsd 2.97723e+02 3.84504e+01 1.92085e-04 DD step 34722499 load imb.: force 19.8% Step Time Lambda 34722500 694450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08360e+03 1.23759e+04 2.49754e+01 4.59953e+01 -9.11763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49754e+04 -1.53777e+04 -1.25999e+05 3.19348e+04 -9.40640e+04 Temperature Pressure (bar) Constr. rmsd 3.05472e+02 -3.79822e+01 1.93768e-04 DD step 34722999 load imb.: force 22.6% Step Time Lambda 34723000 694460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80021e+03 1.21691e+04 3.49005e+01 4.86863e+01 -9.09605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44773e+04 -1.50711e+04 -1.25456e+05 3.17356e+04 -9.37203e+04 Temperature Pressure (bar) Constr. rmsd 3.03567e+02 5.67470e+00 1.95608e-04 DD step 34723499 load imb.: force 22.4% Step Time Lambda 34723500 694470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97165e+03 1.23044e+04 2.88507e+01 6.06881e+01 -9.10843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52481e+04 -1.52311e+04 -1.26198e+05 3.12606e+04 -9.49375e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 -2.35128e+01 1.89591e-04 DD step 34723999 load imb.: force 23.8% Step Time Lambda 34724000 694480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95937e+03 1.22475e+04 2.75412e+01 4.58153e+01 -9.10716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46815e+04 -1.51905e+04 -1.25663e+05 3.13991e+04 -9.42643e+04 Temperature Pressure (bar) Constr. rmsd 3.00348e+02 1.15591e+01 1.99291e-04 DD step 34724499 load imb.: force 25.9% Step Time Lambda 34724500 694490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06285e+03 1.24068e+04 3.92859e+01 5.52188e+01 -9.09569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47538e+04 -1.53732e+04 -1.25520e+05 3.11331e+04 -9.43867e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 3.41241e+01 1.97637e-04 DD step 34724999 load imb.: force 21.8% Step Time Lambda 34725000 694500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08417e+03 1.20750e+04 3.95218e+01 9.18873e+01 -9.15618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42601e+04 -1.52759e+04 -1.25807e+05 3.09441e+04 -9.48632e+04 Temperature Pressure (bar) Constr. rmsd 2.95996e+02 -7.07049e+01 1.95624e-04 DD step 34725499 load imb.: force 19.7% Step Time Lambda 34725500 694510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07041e+03 1.24292e+04 2.86889e+01 5.71324e+01 -9.05954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50410e+04 -1.53564e+04 -1.25407e+05 3.14532e+04 -9.39542e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 1.85899e+01 1.95188e-04 DD step 34725999 load imb.: force 23.4% Step Time Lambda 34726000 694520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11889e+03 1.23020e+04 3.75517e+01 5.73856e+01 -9.12204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48903e+04 -1.53596e+04 -1.25954e+05 3.13985e+04 -9.45560e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 -1.37209e+01 1.99176e-04 DD step 34726499 load imb.: force 18.6% Step Time Lambda 34726500 694530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86638e+03 1.21173e+04 7.43012e+01 5.35136e+01 -9.09493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48404e+04 -1.51733e+04 -1.25852e+05 3.13476e+04 -9.45040e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 3.78958e+01 1.90478e-04 DD step 34726999 load imb.: force 24.8% Step Time Lambda 34727000 694540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03719e+03 1.23928e+04 2.96932e+01 6.59470e+01 -9.14311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46375e+04 -1.53391e+04 -1.25882e+05 3.13751e+04 -9.45070e+04 Temperature Pressure (bar) Constr. rmsd 3.00118e+02 -1.46688e+01 1.88455e-04 DD step 34727499 load imb.: force 24.3% Step Time Lambda 34727500 694550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94514e+03 1.24447e+04 1.76442e+01 5.86865e+01 -9.13930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50561e+04 -1.52901e+04 -1.26273e+05 3.11831e+04 -9.50900e+04 Temperature Pressure (bar) Constr. rmsd 2.98282e+02 -2.83283e+01 1.90443e-04 DD step 34727999 load imb.: force 21.2% Step Time Lambda 34728000 694560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01683e+03 1.21757e+04 3.34181e+01 3.68185e+01 -9.11598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48405e+04 -1.52274e+04 -1.25965e+05 3.14136e+04 -9.45513e+04 Temperature Pressure (bar) Constr. rmsd 3.00486e+02 2.93355e+01 1.92703e-04 DD step 34728499 load imb.: force 25.9% Step Time Lambda 34728500 694570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85557e+03 1.21541e+04 4.14489e+01 6.32403e+01 -9.11171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42224e+04 -1.50523e+04 -1.25278e+05 3.13250e+04 -9.39525e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 2.91626e+01 1.87708e-04 DD step 34728999 load imb.: force 23.7% Step Time Lambda 34729000 694580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09093e+03 1.24441e+04 4.74601e+01 6.87819e+01 -9.10899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52514e+04 -1.54475e+04 -1.26138e+05 3.11812e+04 -9.49563e+04 Temperature Pressure (bar) Constr. rmsd 2.98264e+02 3.63219e+01 1.88603e-04 DD step 34729499 load imb.: force 17.6% Step Time Lambda 34729500 694590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09064e+03 1.22577e+04 2.99293e+01 7.05161e+01 -9.14265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47902e+04 -1.53267e+04 -1.26095e+05 3.14730e+04 -9.46216e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 -6.14581e+01 1.99135e-04 DD step 34729999 load imb.: force 19.8% Step Time Lambda 34730000 694600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08233e+03 1.22562e+04 2.42760e+01 6.74656e+01 -9.09891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43232e+04 -1.53493e+04 -1.25231e+05 3.20142e+04 -9.32170e+04 Temperature Pressure (bar) Constr. rmsd 3.06231e+02 7.31488e+00 1.95016e-04 DD step 34730499 load imb.: force 23.8% Step Time Lambda 34730500 694610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14792e+03 1.21942e+04 2.73342e+01 4.97921e+01 -9.05126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48490e+04 -1.53516e+04 -1.25294e+05 3.11666e+04 -9.41274e+04 Temperature Pressure (bar) Constr. rmsd 2.98124e+02 8.63072e+01 1.97279e-04 DD step 34730999 load imb.: force 28.9% Step Time Lambda 34731000 694620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13484e+03 1.20139e+04 3.16392e+01 6.89125e+01 -9.08730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42419e+04 -1.50985e+04 -1.24964e+05 3.15900e+04 -9.33741e+04 Temperature Pressure (bar) Constr. rmsd 3.02173e+02 1.12838e+02 1.93073e-04 DD step 34731499 load imb.: force 22.3% Step Time Lambda 34731500 694630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21176e+03 1.20027e+04 2.56186e+01 4.47310e+01 -9.10625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43294e+04 -1.51924e+04 -1.25300e+05 3.14121e+04 -9.38874e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 -4.86777e+01 1.97542e-04 DD step 34731999 load imb.: force 24.6% Step Time Lambda 34732000 694640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13812e+03 1.21437e+04 2.07409e+01 6.50306e+01 -9.09494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47863e+04 -1.53575e+04 -1.25726e+05 3.15237e+04 -9.42020e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 6.20664e+00 1.90988e-04 DD step 34732499 load imb.: force 24.7% Step Time Lambda 34732500 694650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06517e+03 1.23855e+04 1.56711e+01 7.38157e+01 -9.04956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54070e+04 -1.53535e+04 -1.25716e+05 3.16576e+04 -9.40585e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 3.02813e+01 1.86033e-04 DD step 34732999 load imb.: force 27.6% Step Time Lambda 34733000 694660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98980e+03 1.23793e+04 2.51437e+01 5.39867e+01 -9.11083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52394e+04 -1.52830e+04 -1.26183e+05 3.18627e+04 -9.43200e+04 Temperature Pressure (bar) Constr. rmsd 3.04782e+02 8.23720e+01 1.98683e-04 DD step 34733499 load imb.: force 21.5% Step Time Lambda 34733500 694670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09718e+03 1.21013e+04 2.10021e+01 7.51074e+01 -9.12971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43730e+04 -1.51650e+04 -1.25540e+05 3.17398e+04 -9.38006e+04 Temperature Pressure (bar) Constr. rmsd 3.03607e+02 3.02802e+01 2.06166e-04 DD step 34733999 load imb.: force 22.9% Step Time Lambda 34734000 694680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07701e+03 1.24000e+04 2.66228e+01 5.07836e+01 -9.17133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46997e+04 -1.52705e+04 -1.26129e+05 3.20508e+04 -9.40782e+04 Temperature Pressure (bar) Constr. rmsd 3.06582e+02 2.72012e+01 1.96030e-04 DD step 34734499 load imb.: force 17.5% Step Time Lambda 34734500 694690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06429e+03 1.23028e+04 2.86146e+01 6.10090e+01 -9.15677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44668e+04 -1.52046e+04 -1.25782e+05 3.15724e+04 -9.42100e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 -1.31313e+01 1.97706e-04 DD step 34734999 load imb.: force 20.2% Step Time Lambda 34735000 694700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05024e+03 1.23195e+04 3.09913e+01 6.68013e+01 -9.13931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47114e+04 -1.52471e+04 -1.25884e+05 3.09804e+04 -9.49038e+04 Temperature Pressure (bar) Constr. rmsd 2.96342e+02 4.45804e+01 2.11703e-04 DD step 34735499 load imb.: force 26.6% Step Time Lambda 34735500 694710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05749e+03 1.20445e+04 3.80982e+01 5.52485e+01 -9.13222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45864e+04 -1.50004e+04 -1.25714e+05 3.16226e+04 -9.40910e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 6.82790e+01 1.92059e-04 DD step 34735999 load imb.: force 21.5% Step Time Lambda 34736000 694720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05228e+03 1.24430e+04 4.46274e+01 7.79342e+01 -9.11702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48031e+04 -1.52944e+04 -1.25650e+05 3.12200e+04 -9.44298e+04 Temperature Pressure (bar) Constr. rmsd 2.98635e+02 6.84774e+01 2.00445e-04 DD step 34736499 load imb.: force 23.3% Step Time Lambda 34736500 694730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92223e+03 1.21143e+04 3.28653e+01 5.91035e+01 -9.11109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46129e+04 -1.50443e+04 -1.25640e+05 3.17636e+04 -9.38760e+04 Temperature Pressure (bar) Constr. rmsd 3.03834e+02 -4.72429e+01 1.96335e-04 DD step 34736999 load imb.: force 22.2% Step Time Lambda 34737000 694740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01207e+03 1.20997e+04 3.82753e+01 6.06940e+01 -9.09592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41143e+04 -1.50641e+04 -1.24927e+05 3.10912e+04 -9.38357e+04 Temperature Pressure (bar) Constr. rmsd 2.97402e+02 9.10786e+00 1.86676e-04 DD step 34737499 load imb.: force 22.8% Step Time Lambda 34737500 694750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06215e+03 1.24446e+04 3.18109e+01 5.53232e+01 -9.11683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50561e+04 -1.53168e+04 -1.25947e+05 3.13966e+04 -9.45506e+04 Temperature Pressure (bar) Constr. rmsd 3.00324e+02 1.01204e+01 2.00591e-04 DD step 34737999 load imb.: force 19.2% Step Time Lambda 34738000 694760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96635e+03 1.22670e+04 4.22449e+01 6.22851e+01 -9.08763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47132e+04 -1.52044e+04 -1.25456e+05 3.14290e+04 -9.40271e+04 Temperature Pressure (bar) Constr. rmsd 3.00634e+02 -5.70411e+01 1.75787e-04 DD step 34738499 load imb.: force 23.5% Step Time Lambda 34738500 694770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16804e+03 1.21002e+04 2.55649e+01 4.74330e+01 -9.05493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45416e+04 -1.53197e+04 -1.25069e+05 3.14229e+04 -9.36464e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 -6.60262e+01 1.99585e-04 DD step 34738999 load imb.: force 22.3% Step Time Lambda 34739000 694780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07856e+03 1.21133e+04 2.50159e+01 5.88334e+01 -9.12972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44925e+04 -1.51203e+04 -1.25634e+05 3.09312e+04 -9.47032e+04 Temperature Pressure (bar) Constr. rmsd 2.95872e+02 7.08538e+01 1.98652e-04 DD step 34739499 load imb.: force 22.9% Step Time Lambda 34739500 694790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94431e+03 1.20989e+04 2.08836e+01 4.17939e+01 -9.07673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45587e+04 -1.52120e+04 -1.25432e+05 3.10997e+04 -9.43325e+04 Temperature Pressure (bar) Constr. rmsd 2.97484e+02 5.20962e+01 1.96145e-04 DD step 34739999 load imb.: force 23.5% Step Time Lambda 34740000 694800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04048e+03 1.21491e+04 2.91204e+01 6.69664e+01 -9.10864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44566e+04 -1.51815e+04 -1.25439e+05 3.15866e+04 -9.38522e+04 Temperature Pressure (bar) Constr. rmsd 3.02141e+02 3.93082e+01 1.87524e-04 DD step 34740499 load imb.: force 23.0% Step Time Lambda 34740500 694810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93700e+03 1.22492e+04 4.37934e+01 5.10808e+01 -9.06921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49440e+04 -1.52446e+04 -1.25600e+05 3.16607e+04 -9.39389e+04 Temperature Pressure (bar) Constr. rmsd 3.02850e+02 6.83984e+01 2.01331e-04 DD step 34740999 load imb.: force 23.1% Step Time Lambda 34741000 694820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23726e+03 1.21593e+04 1.98678e+01 6.95268e+01 -9.06829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49148e+04 -1.53223e+04 -1.25434e+05 3.11681e+04 -9.42660e+04 Temperature Pressure (bar) Constr. rmsd 2.98138e+02 9.69189e-01 2.07974e-04 DD step 34741499 load imb.: force 24.1% Step Time Lambda 34741500 694830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96910e+03 1.23889e+04 2.72505e+01 5.28028e+01 -9.11066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48087e+04 -1.53210e+04 -1.25798e+05 3.10867e+04 -9.47116e+04 Temperature Pressure (bar) Constr. rmsd 2.97360e+02 -1.38442e+02 2.07186e-04 DD step 34741999 load imb.: force 26.9% Step Time Lambda 34742000 694840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92860e+03 1.20607e+04 3.28812e+01 5.94474e+01 -9.12894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.51473e+04 -1.26190e+05 3.10475e+04 -9.51424e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 1.63798e+01 1.98110e-04 DD step 34742499 load imb.: force 27.0% Step Time Lambda 34742500 694850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03788e+03 1.24397e+04 3.98108e+01 8.68639e+01 -9.05141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57649e+04 -1.54073e+04 -1.26082e+05 3.16534e+04 -9.44286e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 4.95381e+01 1.97112e-04 DD step 34742999 load imb.: force 22.4% Step Time Lambda 34743000 694860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11559e+03 1.24030e+04 3.62159e+01 8.28094e+01 -9.09612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49036e+04 -1.54136e+04 -1.25641e+05 3.12804e+04 -9.43604e+04 Temperature Pressure (bar) Constr. rmsd 2.99212e+02 -8.36177e+01 1.93212e-04 DD step 34743499 load imb.: force 19.1% Step Time Lambda 34743500 694870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10781e+03 1.22584e+04 4.28957e+01 4.28581e+01 -9.14133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39808e+04 -1.52913e+04 -1.25233e+05 3.15190e+04 -9.37145e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 4.37936e+00 2.00732e-04 DD step 34743999 load imb.: force 25.0% Step Time Lambda 34744000 694880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01651e+03 1.22663e+04 4.79175e+01 7.73705e+01 -9.09851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48284e+04 -1.53707e+04 -1.25776e+05 3.13531e+04 -9.44231e+04 Temperature Pressure (bar) Constr. rmsd 2.99907e+02 2.49875e+01 1.92409e-04 DD step 34744499 load imb.: force 25.5% Step Time Lambda 34744500 694890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15166e+03 1.21841e+04 3.94696e+01 7.24714e+01 -9.10609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46770e+04 -1.53091e+04 -1.25599e+05 3.14404e+04 -9.41589e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 7.86718e-02 1.96587e-04 DD step 34744999 load imb.: force 22.2% Step Time Lambda 34745000 694900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17131e+03 1.21023e+04 2.99793e+01 3.73430e+01 -9.11223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44760e+04 -1.52833e+04 -1.25541e+05 3.14628e+04 -9.40779e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 2.57972e+01 1.96047e-04 DD step 34745499 load imb.: force 19.7% Step Time Lambda 34745500 694910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95521e+03 1.21523e+04 2.97737e+01 4.61962e+01 -9.09354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46442e+04 -1.51357e+04 -1.25532e+05 3.14591e+04 -9.40728e+04 Temperature Pressure (bar) Constr. rmsd 3.00921e+02 8.06215e+00 1.98621e-04 DD step 34745999 load imb.: force 25.0% Step Time Lambda 34746000 694920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01070e+03 1.22060e+04 2.66221e+01 6.05207e+01 -9.16447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44014e+04 -1.52012e+04 -1.25944e+05 3.16496e+04 -9.42939e+04 Temperature Pressure (bar) Constr. rmsd 3.02744e+02 -4.45901e+01 2.04469e-04 DD step 34746499 load imb.: force 24.5% Step Time Lambda 34746500 694930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35109e+03 1.21532e+04 3.71023e+01 4.88174e+01 -9.08548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52320e+04 -1.53118e+04 -1.25808e+05 3.18578e+04 -9.39505e+04 Temperature Pressure (bar) Constr. rmsd 3.04735e+02 6.70866e+01 1.94143e-04 DD step 34746999 load imb.: force 18.8% Step Time Lambda 34747000 694940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12483e+03 1.23706e+04 4.04756e+01 5.13761e+01 -9.12022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42609e+04 -1.52678e+04 -1.25143e+05 3.17717e+04 -9.33718e+04 Temperature Pressure (bar) Constr. rmsd 3.03912e+02 -3.56761e+01 1.95966e-04 DD step 34747499 load imb.: force 24.2% Step Time Lambda 34747500 694950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87746e+03 1.23482e+04 3.11890e+01 6.43567e+01 -9.07530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51325e+04 -1.51821e+04 -1.25746e+05 3.16334e+04 -9.41129e+04 Temperature Pressure (bar) Constr. rmsd 3.02589e+02 8.93238e+00 1.97995e-04 DD step 34747999 load imb.: force 27.7% Step Time Lambda 34748000 694960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14879e+03 1.23383e+04 2.76389e+01 9.33336e+01 -9.11214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45360e+04 -1.53623e+04 -1.25412e+05 3.13619e+04 -9.40497e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 2.66248e+01 1.93814e-04 DD step 34748499 load imb.: force 22.9% Step Time Lambda 34748500 694970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97030e+03 1.21335e+04 3.83233e+01 5.32712e+01 -9.10239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51551e+04 -1.53028e+04 -1.26286e+05 3.13779e+04 -9.49085e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 1.30430e+01 1.93707e-04 DD step 34748999 load imb.: force 26.8% Step Time Lambda 34749000 694980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16359e+03 1.22784e+04 2.75449e+01 5.03901e+01 -9.03908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45741e+04 -1.53678e+04 -1.24813e+05 3.14079e+04 -9.34049e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 4.70179e+01 1.96075e-04 DD step 34749499 load imb.: force 21.5% Step Time Lambda 34749500 694990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21416e+03 1.24307e+04 2.41247e+01 6.20527e+01 -9.12154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55707e+04 -1.54365e+04 -1.26491e+05 3.16325e+04 -9.48589e+04 Temperature Pressure (bar) Constr. rmsd 3.02581e+02 2.26533e+01 1.94450e-04 DD step 34749999 load imb.: force 25.3% Step Time Lambda 34750000 695000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93577e+03 1.21193e+04 3.77981e+01 7.96123e+01 -9.07634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46117e+04 -1.51299e+04 -1.25333e+05 3.08631e+04 -9.44694e+04 Temperature Pressure (bar) Constr. rmsd 2.95221e+02 -6.13074e+01 1.80272e-04 DD step 34750499 load imb.: force 22.7% Step Time Lambda 34750500 695010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19539e+03 1.20622e+04 2.84110e+01 6.44762e+01 -9.10777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41785e+04 -1.52603e+04 -1.25166e+05 3.15728e+04 -9.35932e+04 Temperature Pressure (bar) Constr. rmsd 3.02009e+02 1.95157e+01 1.93765e-04 DD step 34750999 load imb.: force 24.1% Step Time Lambda 34751000 695020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02406e+03 1.22316e+04 1.34153e+01 6.67008e+01 -9.11150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49428e+04 -1.52716e+04 -1.25994e+05 3.13138e+04 -9.46798e+04 Temperature Pressure (bar) Constr. rmsd 2.99532e+02 -2.32465e+01 2.00505e-04 DD step 34751499 load imb.: force 21.3% Step Time Lambda 34751500 695030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00152e+03 1.23634e+04 2.93598e+01 6.03873e+01 -9.11635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47737e+04 -1.52809e+04 -1.25763e+05 3.14999e+04 -9.42635e+04 Temperature Pressure (bar) Constr. rmsd 3.01312e+02 -1.05566e+01 2.09962e-04 DD step 34751999 load imb.: force 19.3% Step Time Lambda 34752000 695040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95753e+03 1.23726e+04 2.17398e+01 5.59471e+01 -9.09062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47202e+04 -1.52269e+04 -1.25445e+05 3.13183e+04 -9.41271e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 -1.19944e+01 1.96772e-04 DD step 34752499 load imb.: force 19.3% Step Time Lambda 34752500 695050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10953e+03 1.22319e+04 1.26849e+01 4.71613e+01 -9.06227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53863e+04 -1.52806e+04 -1.25888e+05 3.09700e+04 -9.49184e+04 Temperature Pressure (bar) Constr. rmsd 2.96243e+02 -7.69312e+01 1.90001e-04 DD step 34752999 load imb.: force 23.5% Step Time Lambda 34753000 695060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07247e+03 1.21802e+04 3.65480e+01 4.15993e+01 -9.08612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44558e+04 -1.52321e+04 -1.25218e+05 3.11135e+04 -9.41049e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 -2.96706e+01 1.91548e-04 DD step 34753499 load imb.: force 20.4% Step Time Lambda 34753500 695070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01521e+03 1.23077e+04 1.80796e+01 4.64594e+01 -9.09348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48273e+04 -1.53838e+04 -1.25758e+05 3.12219e+04 -9.45366e+04 Temperature Pressure (bar) Constr. rmsd 2.98653e+02 -7.99703e+01 1.95726e-04 DD step 34753999 load imb.: force 25.0% Step Time Lambda 34754000 695080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08044e+03 1.21520e+04 2.85204e+01 5.80636e+01 -9.06006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49450e+04 -1.52362e+04 -1.25463e+05 3.13518e+04 -9.41110e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 2.82717e+01 1.93102e-04 DD step 34754499 load imb.: force 23.6% Step Time Lambda 34754500 695090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12384e+03 1.23278e+04 3.46628e+01 8.11498e+01 -9.08765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53514e+04 -1.53316e+04 -1.25992e+05 3.11097e+04 -9.48824e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 4.91891e+01 1.92067e-04 DD step 34754999 load imb.: force 19.5% Step Time Lambda 34755000 695100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94168e+03 1.22562e+04 1.98700e+01 4.99565e+01 -9.07327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49712e+04 -1.52442e+04 -1.25680e+05 3.14493e+04 -9.42311e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 1.44793e+01 1.98422e-04 DD step 34755499 load imb.: force 25.7% Step Time Lambda 34755500 695110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07200e+03 1.23635e+04 2.57726e+01 8.23715e+01 -9.11805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44261e+04 -1.52831e+04 -1.25346e+05 3.16392e+04 -9.37068e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 4.53228e+01 2.04294e-04 DD step 34755999 load imb.: force 21.0% Step Time Lambda 34756000 695120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04070e+03 1.21417e+04 2.56491e+01 5.73670e+01 -9.08657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48023e+04 -1.51550e+04 -1.25558e+05 3.15031e+04 -9.40544e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 -2.82457e+01 1.90593e-04 DD step 34756499 load imb.: force 23.1% Step Time Lambda 34756500 695130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22260e+03 1.23162e+04 2.98638e+01 5.97641e+01 -9.05672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47806e+04 -1.54196e+04 -1.25139e+05 3.18406e+04 -9.32984e+04 Temperature Pressure (bar) Constr. rmsd 3.04570e+02 -9.67131e+01 2.01558e-04 DD step 34756999 load imb.: force 27.6% Step Time Lambda 34757000 695140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08567e+03 1.23536e+04 1.25243e+01 7.83642e+01 -9.10350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52656e+04 -1.53091e+04 -1.26080e+05 3.16381e+04 -9.44414e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 -4.59540e+01 1.89583e-04 DD step 34757499 load imb.: force 19.5% Step Time Lambda 34757500 695150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00578e+03 1.22718e+04 4.18364e+01 6.64310e+01 -9.07793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48397e+04 -1.54136e+04 -1.25647e+05 3.18182e+04 -9.38285e+04 Temperature Pressure (bar) Constr. rmsd 3.04357e+02 -4.90378e+01 1.97990e-04 DD step 34757999 load imb.: force 25.3% Step Time Lambda 34758000 695160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02363e+03 1.20816e+04 3.14676e+01 4.31010e+01 -9.09699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43296e+04 -1.51215e+04 -1.25241e+05 3.16681e+04 -9.35730e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 -7.41130e+00 2.07782e-04 DD step 34758499 load imb.: force 19.9% Step Time Lambda 34758500 695170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06864e+03 1.22975e+04 2.95768e+01 4.09895e+01 -9.07509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48925e+04 -1.54093e+04 -1.25616e+05 3.17158e+04 -9.39003e+04 Temperature Pressure (bar) Constr. rmsd 3.03377e+02 3.51829e+01 2.02734e-04 DD step 34758999 load imb.: force 21.4% Step Time Lambda 34759000 695180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76268e+03 1.25117e+04 1.87294e+01 5.07135e+01 -9.06558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49884e+04 -1.51585e+04 -1.25459e+05 3.15638e+04 -9.38951e+04 Temperature Pressure (bar) Constr. rmsd 3.01923e+02 8.42487e+01 1.91366e-04 DD step 34759499 load imb.: force 18.3% Step Time Lambda 34759500 695190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90975e+03 1.22368e+04 2.37368e+01 5.90082e+01 -9.10470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42915e+04 -1.51887e+04 -1.25298e+05 3.14889e+04 -9.38090e+04 Temperature Pressure (bar) Constr. rmsd 3.01207e+02 -1.94933e+01 1.99315e-04 DD step 34759999 load imb.: force 20.9% Step Time Lambda 34760000 695200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90831e+03 1.22101e+04 3.40580e+01 6.44114e+01 -9.12152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51820e+04 -1.52376e+04 -1.26418e+05 3.11916e+04 -9.52264e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 -3.92660e+01 1.91866e-04 DD step 34760499 load imb.: force 21.3% Step Time Lambda 34760500 695210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03978e+03 1.25159e+04 2.34739e+01 7.36186e+01 -9.10810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48945e+04 -1.51915e+04 -1.25514e+05 3.15795e+04 -9.39348e+04 Temperature Pressure (bar) Constr. rmsd 3.02074e+02 8.47785e+01 1.93110e-04 DD step 34760999 load imb.: force 28.4% Step Time Lambda 34761000 695220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95831e+03 1.19806e+04 2.61000e+01 5.67539e+01 -9.09141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41297e+04 -1.50388e+04 -1.25061e+05 3.16509e+04 -9.34099e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 5.82077e+01 2.02768e-04 DD step 34761499 load imb.: force 27.7% Step Time Lambda 34761500 695230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98167e+03 1.23553e+04 3.56612e+01 4.79143e+01 -9.07692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54324e+04 -1.53056e+04 -1.26087e+05 3.09658e+04 -9.51210e+04 Temperature Pressure (bar) Constr. rmsd 2.96203e+02 -6.59808e+01 1.96017e-04 DD step 34761999 load imb.: force 20.9% Step Time Lambda 34762000 695240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04448e+03 1.21912e+04 3.29235e+01 4.22449e+01 -9.08950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49668e+04 -1.52239e+04 -1.25775e+05 3.13371e+04 -9.44378e+04 Temperature Pressure (bar) Constr. rmsd 2.99754e+02 2.45374e+01 1.82004e-04 DD step 34762499 load imb.: force 26.0% Step Time Lambda 34762500 695250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98420e+03 1.21782e+04 4.42347e+01 4.24823e+01 -9.08714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42285e+04 -1.51779e+04 -1.25029e+05 3.11711e+04 -9.38576e+04 Temperature Pressure (bar) Constr. rmsd 2.98167e+02 -9.22780e+01 1.95298e-04 DD step 34762999 load imb.: force 22.9% Step Time Lambda 34763000 695260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16628e+03 1.21277e+04 2.61195e+01 6.29198e+01 -9.05555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41803e+04 -1.51693e+04 -1.24522e+05 3.17976e+04 -9.27244e+04 Temperature Pressure (bar) Constr. rmsd 3.04160e+02 8.95442e+01 2.06392e-04 DD step 34763499 load imb.: force 18.4% Step Time Lambda 34763500 695270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13335e+03 1.22731e+04 3.87828e+01 6.03632e+01 -9.14292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52596e+04 -1.53302e+04 -1.26513e+05 3.16696e+04 -9.48438e+04 Temperature Pressure (bar) Constr. rmsd 3.02935e+02 4.23118e+01 1.94766e-04 DD step 34763999 load imb.: force 21.6% Step Time Lambda 34764000 695280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13352e+03 1.22421e+04 1.84557e+01 6.18549e+01 -9.11973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49755e+04 -1.53176e+04 -1.26034e+05 3.18912e+04 -9.41433e+04 Temperature Pressure (bar) Constr. rmsd 3.05054e+02 8.21274e+00 2.12141e-04 DD step 34764499 load imb.: force 21.9% Step Time Lambda 34764500 695290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03795e+03 1.20866e+04 2.87475e+01 7.02499e+01 -9.11844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38747e+04 -1.51392e+04 -1.24975e+05 3.12947e+04 -9.36801e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 1.14606e+01 2.08224e-04 DD step 34764999 load imb.: force 27.0% Step Time Lambda 34765000 695300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13904e+03 1.21789e+04 3.70750e+01 5.71322e+01 -9.13931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39337e+04 -1.51728e+04 -1.25088e+05 3.13146e+04 -9.37729e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 -1.02721e+02 1.97901e-04 DD step 34765499 load imb.: force 26.1% Step Time Lambda 34765500 695310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84107e+03 1.23270e+04 2.32909e+01 5.58704e+01 -9.07735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44857e+04 -1.52564e+04 -1.25268e+05 3.14491e+04 -9.38194e+04 Temperature Pressure (bar) Constr. rmsd 3.00826e+02 -1.14689e+02 2.04817e-04 DD step 34765999 load imb.: force 22.3% Step Time Lambda 34766000 695320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05482e+03 1.22315e+04 1.66255e+01 4.96169e+01 -9.08348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49280e+04 -1.52424e+04 -1.25653e+05 3.12871e+04 -9.43655e+04 Temperature Pressure (bar) Constr. rmsd 2.99276e+02 1.17386e+02 2.01589e-04 DD step 34766499 load imb.: force 22.8% Step Time Lambda 34766500 695330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83936e+03 1.24190e+04 2.62804e+01 6.11268e+01 -9.10285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45181e+04 -1.52095e+04 -1.25410e+05 3.13389e+04 -9.40715e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 -1.39164e+01 1.96474e-04 DD step 34766999 load imb.: force 27.2% Step Time Lambda 34767000 695340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94491e+03 1.23193e+04 3.50743e+01 7.11070e+01 -9.06048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48317e+04 -1.52541e+04 -1.25320e+05 3.16299e+04 -9.36903e+04 Temperature Pressure (bar) Constr. rmsd 3.02555e+02 -6.58124e+01 1.99492e-04 DD step 34767499 load imb.: force 22.2% Step Time Lambda 34767500 695350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10201e+03 1.20913e+04 2.63063e+01 6.45217e+01 -9.12043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44048e+04 -1.52589e+04 -1.25584e+05 3.13829e+04 -9.42011e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 -1.01830e+02 2.04441e-04 DD step 34767999 load imb.: force 23.6% Step Time Lambda 34768000 695360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03196e+03 1.24398e+04 2.32100e+01 8.17927e+01 -9.08763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55363e+04 -1.53366e+04 -1.26172e+05 3.12107e+04 -9.49616e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 -4.48682e+00 1.92611e-04 DD step 34768499 load imb.: force 21.0% Step Time Lambda 34768500 695370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04371e+03 1.24865e+04 5.03514e+01 5.66753e+01 -9.14963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50708e+04 -1.53235e+04 -1.26253e+05 3.14980e+04 -9.47554e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 -1.90434e+01 2.02125e-04 DD step 34768999 load imb.: force 21.7% Step Time Lambda 34769000 695380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22253e+03 1.22482e+04 3.22422e+01 6.01571e+01 -9.13520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49619e+04 -1.53268e+04 -1.26078e+05 3.13299e+04 -9.47478e+04 Temperature Pressure (bar) Constr. rmsd 2.99685e+02 1.49870e+01 1.97625e-04 DD step 34769499 load imb.: force 22.8% Step Time Lambda 34769500 695390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08346e+03 1.25322e+04 2.90213e+01 8.61385e+01 -9.06955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55110e+04 -1.54102e+04 -1.25886e+05 3.16349e+04 -9.42510e+04 Temperature Pressure (bar) Constr. rmsd 3.02604e+02 -8.28662e+01 2.02463e-04 DD step 34769999 load imb.: force 18.6% Step Time Lambda 34770000 695400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14137e+03 1.22326e+04 3.46436e+01 6.53326e+01 -9.08236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43509e+04 -1.51132e+04 -1.24814e+05 3.13757e+04 -9.34379e+04 Temperature Pressure (bar) Constr. rmsd 3.00124e+02 5.97443e+01 1.96727e-04 DD step 34770499 load imb.: force 17.5% Step Time Lambda 34770500 695410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05817e+03 1.22734e+04 2.90630e+01 5.69326e+01 -9.06975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50444e+04 -1.52526e+04 -1.25577e+05 3.13821e+04 -9.41948e+04 Temperature Pressure (bar) Constr. rmsd 3.00185e+02 2.84795e+01 1.87011e-04 DD step 34770999 load imb.: force 22.7% Step Time Lambda 34771000 695420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99432e+03 1.20802e+04 3.42901e+01 6.56356e+01 -9.10194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46854e+04 -1.51729e+04 -1.25703e+05 3.14018e+04 -9.43015e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 2.23525e+00 1.80547e-04 DD step 34771499 load imb.: force 22.1% Step Time Lambda 34771500 695430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08517e+03 1.20414e+04 5.00661e+01 6.06091e+01 -9.10476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40760e+04 -1.51846e+04 -1.25071e+05 3.16167e+04 -9.34543e+04 Temperature Pressure (bar) Constr. rmsd 3.02429e+02 -2.28819e+01 1.97516e-04 DD step 34771999 load imb.: force 20.8% Step Time Lambda 34772000 695440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17390e+03 1.21415e+04 2.85580e+01 7.46999e+01 -9.10883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47254e+04 -1.53414e+04 -1.25736e+05 3.12997e+04 -9.44367e+04 Temperature Pressure (bar) Constr. rmsd 2.99397e+02 -3.74949e+01 1.86817e-04 DD step 34772499 load imb.: force 25.3% Step Time Lambda 34772500 695450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06589e+03 1.21744e+04 2.79827e+01 8.64257e+01 -9.11366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49321e+04 -1.53213e+04 -1.26035e+05 3.16286e+04 -9.44066e+04 Temperature Pressure (bar) Constr. rmsd 3.02543e+02 -3.00137e+01 1.96330e-04 DD step 34772999 load imb.: force 21.2% Step Time Lambda 34773000 695460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94134e+03 1.21802e+04 3.02456e+01 5.79568e+01 -9.12491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46703e+04 -1.52581e+04 -1.25968e+05 3.14912e+04 -9.44766e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 4.86504e+01 2.02059e-04 DD step 34773499 load imb.: force 25.0% Step Time Lambda 34773500 695470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90276e+03 1.20950e+04 2.26682e+01 7.53837e+01 -9.10517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50725e+04 -1.51927e+04 -1.26221e+05 3.16337e+04 -9.45874e+04 Temperature Pressure (bar) Constr. rmsd 3.02592e+02 1.22082e+02 1.98264e-04 DD step 34773999 load imb.: force 19.1% Step Time Lambda 34774000 695480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13142e+03 1.22125e+04 2.86876e+01 5.45833e+01 -9.10806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47603e+04 -1.52231e+04 -1.25637e+05 3.12446e+04 -9.43922e+04 Temperature Pressure (bar) Constr. rmsd 2.98870e+02 1.19180e+01 2.02820e-04 DD step 34774499 load imb.: force 20.5% Step Time Lambda 34774500 695490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17389e+03 1.21210e+04 2.68317e+01 4.01326e+01 -9.11323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46857e+04 -1.52066e+04 -1.25663e+05 3.16055e+04 -9.40571e+04 Temperature Pressure (bar) Constr. rmsd 3.02322e+02 -2.87504e+01 1.90861e-04 DD step 34774999 load imb.: force 23.4% Step Time Lambda 34775000 695500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02851e+03 1.23202e+04 4.14590e+01 6.26942e+01 -9.05955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51682e+04 -1.53644e+04 -1.25675e+05 3.15813e+04 -9.40939e+04 Temperature Pressure (bar) Constr. rmsd 3.02091e+02 -2.49260e+01 2.02196e-04 DD step 34775499 load imb.: force 21.3% Step Time Lambda 34775500 695510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01711e+03 1.22622e+04 2.70479e+01 7.73781e+01 -9.10633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50902e+04 -1.50821e+04 -1.25852e+05 3.13344e+04 -9.45174e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 -9.95931e+01 1.85986e-04 DD step 34775999 load imb.: force 18.6% Step Time Lambda 34776000 695520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07018e+03 1.23841e+04 4.53493e+01 5.62840e+01 -9.11261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51135e+04 -1.53167e+04 -1.26000e+05 3.15088e+04 -9.44915e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 -2.70632e+01 2.09262e-04 DD step 34776499 load imb.: force 22.9% Step Time Lambda 34776500 695530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02915e+03 1.22763e+04 3.47012e+01 6.32914e+01 -9.08732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50900e+04 -1.52230e+04 -1.25783e+05 3.13832e+04 -9.43995e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 9.04482e+00 2.01876e-04 DD step 34776999 load imb.: force 17.3% Step Time Lambda 34777000 695540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98138e+03 1.21113e+04 2.61760e+01 5.75290e+01 -9.12456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51007e+04 -1.51214e+04 -1.26291e+05 3.13563e+04 -9.49350e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 3.38481e+01 1.90579e-04 DD step 34777499 load imb.: force 21.0% Step Time Lambda 34777500 695550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91308e+03 1.24187e+04 3.18179e+01 3.73992e+01 -9.08072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50049e+04 -1.53284e+04 -1.25739e+05 3.14537e+04 -9.42858e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 -7.28181e+00 1.95809e-04 DD step 34777999 load imb.: force 22.5% Step Time Lambda 34778000 695560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97877e+03 1.21698e+04 1.57277e+01 6.49269e+01 -9.08192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46702e+04 -1.51652e+04 -1.25425e+05 3.14318e+04 -9.39935e+04 Temperature Pressure (bar) Constr. rmsd 3.00660e+02 5.51825e+01 2.05725e-04 DD step 34778499 load imb.: force 20.7% Step Time Lambda 34778500 695570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17419e+03 1.23223e+04 3.93742e+01 8.95170e+01 -9.09274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45380e+04 -1.51681e+04 -1.25008e+05 3.20151e+04 -9.29930e+04 Temperature Pressure (bar) Constr. rmsd 3.06240e+02 5.73013e+00 1.99071e-04 DD step 34778999 load imb.: force 21.8% Step Time Lambda 34779000 695580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12611e+03 1.21978e+04 5.08457e+01 5.27165e+01 -9.08167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48315e+04 -1.53149e+04 -1.25536e+05 3.16434e+04 -9.38922e+04 Temperature Pressure (bar) Constr. rmsd 3.02684e+02 -1.15528e+01 1.96110e-04 DD step 34779499 load imb.: force 18.7% Step Time Lambda 34779500 695590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05407e+03 1.21504e+04 3.91838e+01 6.20227e+01 -9.03765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50205e+04 -1.52093e+04 -1.25301e+05 3.14812e+04 -9.38195e+04 Temperature Pressure (bar) Constr. rmsd 3.01133e+02 4.21974e+01 1.97805e-04 DD step 34779999 load imb.: force 21.8% Step Time Lambda 34780000 695600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26459e+03 1.20928e+04 3.37732e+01 5.57522e+01 -9.12061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43783e+04 -1.53130e+04 -1.25451e+05 3.14684e+04 -9.39822e+04 Temperature Pressure (bar) Constr. rmsd 3.01010e+02 5.69148e+01 1.94989e-04 DD step 34780499 load imb.: force 19.7% Step Time Lambda 34780500 695610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07734e+03 1.22476e+04 3.84001e+01 8.17447e+01 -9.06018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47719e+04 -1.50795e+04 -1.25008e+05 3.10929e+04 -9.39153e+04 Temperature Pressure (bar) Constr. rmsd 2.97419e+02 -1.64717e+00 2.03446e-04 DD step 34780999 load imb.: force 28.1% Step Time Lambda 34781000 695620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07972e+03 1.21658e+04 2.49362e+01 6.90831e+01 -9.09974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47087e+04 -1.51863e+04 -1.25553e+05 3.21818e+04 -9.33710e+04 Temperature Pressure (bar) Constr. rmsd 3.07835e+02 4.48574e+01 2.05403e-04 DD step 34781499 load imb.: force 25.1% Step Time Lambda 34781500 695630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21924e+03 1.23395e+04 3.78564e+01 4.23731e+01 -9.16045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48712e+04 -1.52566e+04 -1.26093e+05 3.16168e+04 -9.44766e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 4.53277e+00 1.87825e-04 DD step 34781999 load imb.: force 25.8% Step Time Lambda 34782000 695640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93081e+03 1.22820e+04 3.37616e+01 5.80540e+01 -9.10875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51372e+04 -1.52043e+04 -1.26124e+05 3.11211e+04 -9.50033e+04 Temperature Pressure (bar) Constr. rmsd 2.97688e+02 -3.12816e+01 2.04442e-04 DD step 34782499 load imb.: force 24.4% Step Time Lambda 34782500 695650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28145e+03 1.23472e+04 3.27411e+01 4.15274e+01 -9.12972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44924e+04 -1.53925e+04 -1.25479e+05 3.16852e+04 -9.37940e+04 Temperature Pressure (bar) Constr. rmsd 3.03085e+02 6.03186e+00 1.94210e-04 DD step 34782999 load imb.: force 25.9% Step Time Lambda 34783000 695660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13903e+03 1.24483e+04 3.48683e+01 4.75647e+01 -9.10802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49399e+04 -1.53034e+04 -1.25654e+05 3.11809e+04 -9.44728e+04 Temperature Pressure (bar) Constr. rmsd 2.98261e+02 2.20114e+01 1.83012e-04 DD step 34783499 load imb.: force 24.8% Step Time Lambda 34783500 695670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13815e+03 1.22037e+04 3.99444e+01 6.31627e+01 -9.12100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45890e+04 -1.51338e+04 -1.25488e+05 3.14242e+04 -9.40637e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 5.43844e+01 1.88138e-04 DD step 34783999 load imb.: force 19.5% Step Time Lambda 34784000 695680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09194e+03 1.24616e+04 2.67393e+01 6.59210e+01 -9.10035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48319e+04 -1.53331e+04 -1.25522e+05 3.14153e+04 -9.41070e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 2.03642e+00 1.89314e-04 DD step 34784499 load imb.: force 23.4% Step Time Lambda 34784500 695690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12019e+03 1.23386e+04 3.38425e+01 5.92842e+01 -9.19412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42201e+04 -1.53143e+04 -1.25924e+05 3.16378e+04 -9.42859e+04 Temperature Pressure (bar) Constr. rmsd 3.02631e+02 -3.21863e+01 2.01865e-04 DD step 34784999 load imb.: force 21.0% Step Time Lambda 34785000 695700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94720e+03 1.21662e+04 2.34825e+01 6.92555e+01 -9.14990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46477e+04 -1.51840e+04 -1.26125e+05 3.14289e+04 -9.46956e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 8.47873e+01 1.99092e-04 DD step 34785499 load imb.: force 23.5% Step Time Lambda 34785500 695710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03514e+03 1.23645e+04 2.81582e+01 5.56082e+01 -9.09472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54066e+04 -1.53710e+04 -1.26241e+05 3.15478e+04 -9.46935e+04 Temperature Pressure (bar) Constr. rmsd 3.01770e+02 -2.95443e+00 1.92309e-04 DD step 34785999 load imb.: force 17.2% Step Time Lambda 34786000 695720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01985e+03 1.22400e+04 4.37517e+01 6.84960e+01 -9.15681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41605e+04 -1.51488e+04 -1.25505e+05 3.15861e+04 -9.39191e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 2.99265e+01 2.00714e-04 DD step 34786499 load imb.: force 22.1% Step Time Lambda 34786500 695730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93131e+03 1.20632e+04 3.69906e+01 5.24887e+01 -9.10937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45783e+04 -1.51668e+04 -1.25755e+05 3.12805e+04 -9.44743e+04 Temperature Pressure (bar) Constr. rmsd 2.99213e+02 -3.70341e+01 1.94707e-04 DD step 34786999 load imb.: force 20.4% Step Time Lambda 34787000 695740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28409e+03 1.23108e+04 3.51282e+01 7.00280e+01 -9.08305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47203e+04 -1.52716e+04 -1.25122e+05 3.15970e+04 -9.35254e+04 Temperature Pressure (bar) Constr. rmsd 3.02241e+02 -6.31536e+01 1.96602e-04 DD step 34787499 load imb.: force 25.1% Step Time Lambda 34787500 695750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99566e+03 1.23669e+04 2.63724e+01 6.44303e+01 -9.10816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52358e+04 -1.52054e+04 -1.26069e+05 3.12159e+04 -9.48536e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 9.88743e+00 1.94071e-04 DD step 34787999 load imb.: force 19.1% Step Time Lambda 34788000 695760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89092e+03 1.24671e+04 3.40531e+01 8.00109e+01 -9.12974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50063e+04 -1.51987e+04 -1.26030e+05 3.15339e+04 -9.44965e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 2.34573e-01 1.94935e-04 DD step 34788499 load imb.: force 22.7% Step Time Lambda 34788500 695770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85859e+03 1.22784e+04 2.67868e+01 6.14844e+01 -9.13333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50945e+04 -1.51954e+04 -1.26398e+05 3.16156e+04 -9.47823e+04 Temperature Pressure (bar) Constr. rmsd 3.02419e+02 -5.63312e+01 1.93656e-04 DD step 34788999 load imb.: force 20.0% Step Time Lambda 34789000 695780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95425e+03 1.26751e+04 2.53962e+01 7.66212e+01 -9.10495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51588e+04 -1.54068e+04 -1.25884e+05 3.14383e+04 -9.44454e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 -1.19702e+01 1.92996e-04 DD step 34789499 load imb.: force 24.3% Step Time Lambda 34789500 695790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06984e+03 1.24964e+04 1.52500e+01 4.67719e+01 -9.08825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43470e+04 -1.53629e+04 -1.24964e+05 3.14738e+04 -9.34903e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 -1.86328e+01 2.05600e-04 DD step 34789999 load imb.: force 21.4% Step Time Lambda 34790000 695800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10868e+03 1.20413e+04 3.71689e+01 6.57505e+01 -9.12692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43163e+04 -1.51800e+04 -1.25513e+05 3.16240e+04 -9.38887e+04 Temperature Pressure (bar) Constr. rmsd 3.02499e+02 1.69418e+01 2.05851e-04 DD step 34790499 load imb.: force 22.8% Step Time Lambda 34790500 695810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93780e+03 1.22236e+04 4.59885e+01 7.85834e+01 -9.09441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51962e+04 -1.50545e+04 -1.25909e+05 3.15109e+04 -9.43980e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 1.26632e+02 1.99426e-04 DD step 34790999 load imb.: force 24.7% Step Time Lambda 34791000 695820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94964e+03 1.21273e+04 2.82958e+01 5.03305e+01 -9.08557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52609e+04 -1.52025e+04 -1.26163e+05 3.12321e+04 -9.49314e+04 Temperature Pressure (bar) Constr. rmsd 2.98750e+02 8.14060e+01 1.94911e-04 DD step 34791499 load imb.: force 23.3% Step Time Lambda 34791500 695830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25817e+03 1.23960e+04 1.87891e+01 6.63010e+01 -9.12220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57112e+04 -1.54139e+04 -1.26608e+05 3.15892e+04 -9.50187e+04 Temperature Pressure (bar) Constr. rmsd 3.02166e+02 6.88044e+01 2.05160e-04 DD step 34791999 load imb.: force 19.3% Step Time Lambda 34792000 695840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96565e+03 1.21576e+04 2.44422e+01 5.70752e+01 -9.13944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46286e+04 -1.52628e+04 -1.26081e+05 3.11278e+04 -9.49532e+04 Temperature Pressure (bar) Constr. rmsd 2.97753e+02 -3.96784e+01 1.83694e-04 DD step 34792499 load imb.: force 19.6% Step Time Lambda 34792500 695850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07699e+03 1.23081e+04 3.03136e+01 7.37540e+01 -9.14941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46083e+04 -1.52380e+04 -1.25851e+05 3.08794e+04 -9.49718e+04 Temperature Pressure (bar) Constr. rmsd 2.95377e+02 -7.67891e+01 1.84379e-04 DD step 34792999 load imb.: force 19.9% Step Time Lambda 34793000 695860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93252e+03 1.24367e+04 2.53516e+01 7.19935e+01 -9.11055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48753e+04 -1.52875e+04 -1.25802e+05 3.14129e+04 -9.43889e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 1.58660e+01 1.90592e-04 DD step 34793499 load imb.: force 19.5% Step Time Lambda 34793500 695870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03737e+03 1.23839e+04 2.81608e+01 6.54546e+01 -9.15166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52872e+04 -1.52004e+04 -1.26489e+05 3.14171e+04 -9.50722e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 8.11178e+01 1.99098e-04 DD step 34793999 load imb.: force 25.0% Step Time Lambda 34794000 695880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98295e+03 1.22211e+04 2.80529e+01 7.61543e+01 -9.14552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45486e+04 -1.51223e+04 -1.25818e+05 3.08887e+04 -9.49291e+04 Temperature Pressure (bar) Constr. rmsd 2.95465e+02 2.23864e+01 1.90170e-04 DD step 34794499 load imb.: force 23.5% Step Time Lambda 34794500 695890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93597e+03 1.21958e+04 3.99604e+01 6.82353e+01 -9.09433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53242e+04 -1.51449e+04 -1.26173e+05 3.15155e+04 -9.46570e+04 Temperature Pressure (bar) Constr. rmsd 3.01461e+02 2.90662e+01 2.01270e-04 DD step 34794999 load imb.: force 23.6% Step Time Lambda 34795000 695900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02872e+03 1.23492e+04 3.29036e+01 6.89905e+01 -9.10437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51702e+04 -1.52540e+04 -1.25988e+05 3.11572e+04 -9.48309e+04 Temperature Pressure (bar) Constr. rmsd 2.98034e+02 -2.88029e+01 2.00468e-04 DD step 34795499 load imb.: force 21.3% Step Time Lambda 34795500 695910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94506e+03 1.21653e+04 2.33616e+01 5.66648e+01 -9.17505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47770e+04 -1.52089e+04 -1.26546e+05 3.09595e+04 -9.55865e+04 Temperature Pressure (bar) Constr. rmsd 2.96143e+02 7.38755e+00 1.93336e-04 DD step 34795999 load imb.: force 27.1% Step Time Lambda 34796000 695920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99876e+03 1.24507e+04 5.17063e+01 6.99653e+01 -9.05802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47863e+04 -1.52638e+04 -1.25059e+05 3.11144e+04 -9.39448e+04 Temperature Pressure (bar) Constr. rmsd 2.97625e+02 -1.13411e+02 1.90079e-04 DD step 34796499 load imb.: force 23.2% Step Time Lambda 34796500 695930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87816e+03 1.22207e+04 3.33049e+01 7.48262e+01 -9.07556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49080e+04 -1.53170e+04 -1.25774e+05 3.10924e+04 -9.46811e+04 Temperature Pressure (bar) Constr. rmsd 2.97414e+02 2.39811e+01 1.99299e-04 DD step 34796999 load imb.: force 29.8% Step Time Lambda 34797000 695940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91101e+03 1.21270e+04 6.52405e+01 6.31166e+01 -9.10267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50428e+04 -1.51226e+04 -1.26026e+05 3.17669e+04 -9.42588e+04 Temperature Pressure (bar) Constr. rmsd 3.03866e+02 9.53182e+01 2.08322e-04 DD step 34797499 load imb.: force 21.9% Step Time Lambda 34797500 695950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93300e+03 1.21706e+04 2.72876e+01 6.91186e+01 -9.14946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42815e+04 -1.51149e+04 -1.25691e+05 3.14859e+04 -9.42050e+04 Temperature Pressure (bar) Constr. rmsd 3.01178e+02 -9.77285e+00 1.97807e-04 DD step 34797999 load imb.: force 21.0% Step Time Lambda 34798000 695960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79233e+03 1.24202e+04 2.77514e+01 6.10010e+01 -9.04934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47636e+04 -1.52344e+04 -1.25190e+05 3.11610e+04 -9.40290e+04 Temperature Pressure (bar) Constr. rmsd 2.98070e+02 -2.54684e+01 1.89685e-04 DD step 34798499 load imb.: force 27.4% Step Time Lambda 34798500 695970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93315e+03 1.24950e+04 2.42003e+01 5.37999e+01 -9.11461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43293e+04 -1.51460e+04 -1.25115e+05 3.21398e+04 -9.29756e+04 Temperature Pressure (bar) Constr. rmsd 3.07433e+02 -7.01968e+01 1.92374e-04 DD step 34798999 load imb.: force 18.7% Step Time Lambda 34799000 695980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28741e+03 1.22485e+04 1.97493e+01 6.55657e+01 -9.07172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50498e+04 -1.53834e+04 -1.25529e+05 3.13577e+04 -9.41715e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 -1.18811e+01 2.17795e-04 DD step 34799499 load imb.: force 20.9% Step Time Lambda 34799500 695990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15491e+03 1.23401e+04 3.98240e+01 7.94326e+01 -9.03687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43412e+04 -1.53093e+04 -1.24405e+05 3.14994e+04 -9.29055e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 5.03472e+01 2.10771e-04 DD step 34799999 load imb.: force 21.3% Step Time Lambda 34800000 696000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07416e+03 1.22404e+04 3.63581e+01 9.00969e+01 -9.14641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46304e+04 -1.52424e+04 -1.25896e+05 3.14481e+04 -9.44478e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 -8.95310e+01 1.91394e-04 DD step 34800499 load imb.: force 18.1% Step Time Lambda 34800500 696010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02227e+03 1.22297e+04 4.67002e+01 7.26436e+01 -9.10752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47586e+04 -1.52833e+04 -1.25746e+05 3.14897e+04 -9.42561e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 2.52051e+01 1.89332e-04 DD step 34800999 load imb.: force 18.7% Step Time Lambda 34801000 696020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14274e+03 1.24423e+04 3.85857e+01 6.10209e+01 -9.10443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48709e+04 -1.54022e+04 -1.25633e+05 3.16257e+04 -9.40070e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 7.41224e+00 1.99965e-04 DD step 34801499 load imb.: force 21.3% Step Time Lambda 34801500 696030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94201e+03 1.22518e+04 4.22830e+01 5.26301e+01 -9.10430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47570e+04 -1.51641e+04 -1.25675e+05 3.10914e+04 -9.45839e+04 Temperature Pressure (bar) Constr. rmsd 2.97405e+02 -1.75094e+00 1.82258e-04 DD step 34801999 load imb.: force 27.5% Step Time Lambda 34802000 696040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92231e+03 1.20880e+04 5.82624e+01 4.98344e+01 -9.10263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47239e+04 -1.51233e+04 -1.25755e+05 3.10660e+04 -9.46892e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 8.50896e+00 1.93409e-04 DD step 34802499 load imb.: force 24.2% Step Time Lambda 34802500 696050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98102e+03 1.22241e+04 3.50386e+01 7.01014e+01 -9.04697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49120e+04 -1.52306e+04 -1.25302e+05 3.12662e+04 -9.40358e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 3.56115e+01 2.05614e-04 DD step 34802999 load imb.: force 21.9% Step Time Lambda 34803000 696060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85918e+03 1.22510e+04 5.46907e+01 3.73898e+01 -9.07954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46861e+04 -1.51881e+04 -1.25467e+05 3.12180e+04 -9.42493e+04 Temperature Pressure (bar) Constr. rmsd 2.98616e+02 -9.83144e+01 2.12553e-04 DD step 34803499 load imb.: force 19.5% Step Time Lambda 34803500 696070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17234e+03 1.22842e+04 3.06775e+01 5.47478e+01 -9.08221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46479e+04 -1.52780e+04 -1.25206e+05 3.14270e+04 -9.37790e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 -4.60813e+01 1.97652e-04 DD step 34803999 load imb.: force 25.7% Step Time Lambda 34804000 696080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19802e+03 1.21880e+04 2.58893e+01 5.32663e+01 -9.11922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46284e+04 -1.51787e+04 -1.25534e+05 3.11631e+04 -9.43710e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 -8.50395e+01 1.85229e-04 DD step 34804499 load imb.: force 17.7% Step Time Lambda 34804500 696090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06827e+03 1.22377e+04 1.92732e+01 5.65223e+01 -9.12036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50712e+04 -1.53097e+04 -1.26203e+05 3.16825e+04 -9.45203e+04 Temperature Pressure (bar) Constr. rmsd 3.03059e+02 5.55435e+01 2.01136e-04 DD step 34804999 load imb.: force 20.1% Step Time Lambda 34805000 696100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18218e+03 1.21504e+04 3.61026e+01 7.30704e+01 -9.09924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44603e+04 -1.51826e+04 -1.25194e+05 3.19827e+04 -9.32110e+04 Temperature Pressure (bar) Constr. rmsd 3.05930e+02 9.24446e+01 2.01711e-04 DD step 34805499 load imb.: force 22.3% Step Time Lambda 34805500 696110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93870e+03 1.23106e+04 3.17498e+01 6.72865e+01 -9.07232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48098e+04 -1.50637e+04 -1.25248e+05 3.14888e+04 -9.37594e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 -8.98147e+00 1.89854e-04 DD step 34805999 load imb.: force 21.4% Step Time Lambda 34806000 696120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08052e+03 1.22671e+04 3.52916e+01 7.96748e+01 -9.11804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46211e+04 -1.52232e+04 -1.25562e+05 3.13859e+04 -9.41763e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 -3.23772e+01 2.00528e-04 DD step 34806499 load imb.: force 16.9% Step Time Lambda 34806500 696130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01289e+03 1.22634e+04 2.96288e+01 6.04284e+01 -9.10897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50263e+04 -1.52229e+04 -1.25972e+05 3.05035e+04 -9.54690e+04 Temperature Pressure (bar) Constr. rmsd 2.91781e+02 3.66291e+01 1.85681e-04 DD step 34806999 load imb.: force 20.4% Step Time Lambda 34807000 696140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00832e+03 1.22519e+04 2.46430e+01 6.43318e+01 -9.13223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45422e+04 -1.52330e+04 -1.25748e+05 3.10590e+04 -9.46893e+04 Temperature Pressure (bar) Constr. rmsd 2.97094e+02 2.26145e+00 2.02220e-04 DD step 34807499 load imb.: force 24.9% Step Time Lambda 34807500 696150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07023e+03 1.21923e+04 3.71021e+01 6.61872e+01 -9.08538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50352e+04 -1.51786e+04 -1.25702e+05 3.10196e+04 -9.46821e+04 Temperature Pressure (bar) Constr. rmsd 2.96717e+02 -5.03385e+01 1.84394e-04 DD step 34807999 load imb.: force 17.6% Step Time Lambda 34808000 696160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06664e+03 1.24079e+04 3.73192e+01 6.49023e+01 -9.08908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50528e+04 -1.52390e+04 -1.25606e+05 3.09701e+04 -9.46356e+04 Temperature Pressure (bar) Constr. rmsd 2.96244e+02 -4.28594e+01 1.92299e-04 DD step 34808499 load imb.: force 18.6% Step Time Lambda 34808500 696170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03912e+03 1.24090e+04 4.40645e+01 6.36772e+01 -9.12965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49870e+04 -1.53827e+04 -1.26110e+05 3.07171e+04 -9.53932e+04 Temperature Pressure (bar) Constr. rmsd 2.93824e+02 1.96742e+01 1.98076e-04 DD step 34808999 load imb.: force 22.1% Step Time Lambda 34809000 696180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02507e+03 1.21509e+04 3.33109e+01 7.54229e+01 -9.09801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42313e+04 -1.51935e+04 -1.25120e+05 3.10330e+04 -9.40872e+04 Temperature Pressure (bar) Constr. rmsd 2.96845e+02 9.45260e+00 1.98910e-04 DD step 34809499 load imb.: force 20.6% Step Time Lambda 34809500 696190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15362e+03 1.22826e+04 3.43994e+01 6.57920e+01 -9.13710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51037e+04 -1.53058e+04 -1.26244e+05 3.11816e+04 -9.50624e+04 Temperature Pressure (bar) Constr. rmsd 2.98267e+02 2.04785e+01 1.94143e-04 DD step 34809999 load imb.: force 22.3% Step Time Lambda 34810000 696200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02759e+03 1.21101e+04 4.37615e+01 5.47013e+01 -9.06849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45663e+04 -1.52873e+04 -1.25302e+05 3.15683e+04 -9.37341e+04 Temperature Pressure (bar) Constr. rmsd 3.01966e+02 -5.18375e+01 1.95050e-04 DD step 34810499 load imb.: force 23.6% Step Time Lambda 34810500 696210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93021e+03 1.22702e+04 3.95461e+01 6.13994e+01 -9.10361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45998e+04 -1.52262e+04 -1.25561e+05 3.15665e+04 -9.39943e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 4.29311e+01 2.00325e-04 DD step 34810999 load imb.: force 24.7% Step Time Lambda 34811000 696220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12672e+03 1.22643e+04 2.15405e+01 6.19141e+01 -9.11357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50316e+04 -1.52291e+04 -1.25922e+05 3.14558e+04 -9.44662e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 -6.00821e+01 2.06579e-04 DD step 34811499 load imb.: force 19.5% Step Time Lambda 34811500 696230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00565e+03 1.21961e+04 2.96232e+01 4.93421e+01 -9.11517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51232e+04 -1.52643e+04 -1.26258e+05 3.13016e+04 -9.49568e+04 Temperature Pressure (bar) Constr. rmsd 2.99415e+02 4.93726e+01 1.97615e-04 DD step 34811999 load imb.: force 23.3% Step Time Lambda 34812000 696240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13231e+03 1.21119e+04 2.98767e+01 5.79886e+01 -9.05556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49453e+04 -1.52174e+04 -1.25386e+05 3.13050e+04 -9.40811e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 -7.27784e+00 1.89298e-04 DD step 34812499 load imb.: force 21.0% Step Time Lambda 34812500 696250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11530e+03 1.22411e+04 3.36068e+01 6.35402e+01 -9.14931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42868e+04 -1.51943e+04 -1.25521e+05 3.09880e+04 -9.45326e+04 Temperature Pressure (bar) Constr. rmsd 2.96415e+02 -2.63398e+01 1.99211e-04 DD step 34812999 load imb.: force 26.2% Step Time Lambda 34813000 696260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02957e+03 1.24394e+04 2.95193e+01 5.79707e+01 -9.11047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49380e+04 -1.53330e+04 -1.25819e+05 3.03680e+04 -9.54513e+04 Temperature Pressure (bar) Constr. rmsd 2.90485e+02 -1.02704e+02 1.82691e-04 DD step 34813499 load imb.: force 17.8% Step Time Lambda 34813500 696270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20286e+03 1.22636e+04 3.32108e+01 4.57722e+01 -9.13706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45131e+04 -1.52662e+04 -1.25604e+05 3.15100e+04 -9.40944e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 -5.94904e+01 1.95175e-04 DD step 34813999 load imb.: force 20.2% Step Time Lambda 34814000 696280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00249e+03 1.20155e+04 3.99022e+01 5.45551e+01 -9.09735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36526e+04 -1.50772e+04 -1.24591e+05 3.11763e+04 -9.34145e+04 Temperature Pressure (bar) Constr. rmsd 2.98216e+02 -6.96686e+01 1.93227e-04 DD step 34814499 load imb.: force 25.3% Step Time Lambda 34814500 696290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04140e+03 1.24758e+04 1.87063e+01 8.09126e+01 -9.11881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58661e+04 -1.53928e+04 -1.26830e+05 3.10233e+04 -9.58068e+04 Temperature Pressure (bar) Constr. rmsd 2.96753e+02 8.53666e+01 1.99287e-04 DD step 34814999 load imb.: force 26.6% Step Time Lambda 34815000 696300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13466e+03 1.23880e+04 2.42063e+01 6.19012e+01 -9.15005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46825e+04 -1.53173e+04 -1.25892e+05 3.15349e+04 -9.43567e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 -4.72617e+01 1.92683e-04 DD step 34815499 load imb.: force 18.2% Step Time Lambda 34815500 696310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17474e+03 1.22782e+04 3.30480e+01 5.56277e+01 -9.13419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46134e+04 -1.53346e+04 -1.25748e+05 3.15196e+04 -9.42287e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 1.05875e+01 1.91988e-04 DD step 34815999 load imb.: force 25.5% Step Time Lambda 34816000 696320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98423e+03 1.22253e+04 3.70059e+01 6.00546e+01 -9.06369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51289e+04 -1.51807e+04 -1.25640e+05 3.14883e+04 -9.41516e+04 Temperature Pressure (bar) Constr. rmsd 3.01201e+02 -2.32463e+01 1.88988e-04 DD step 34816499 load imb.: force 23.3% Step Time Lambda 34816500 696330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98116e+03 1.21739e+04 2.00240e+01 5.98125e+01 -9.06342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48226e+04 -1.53090e+04 -1.25531e+05 3.13625e+04 -9.41684e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 3.10590e+01 1.86948e-04 DD step 34816999 load imb.: force 27.1% Step Time Lambda 34817000 696340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90577e+03 1.21148e+04 2.11703e+01 5.07900e+01 -9.11258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41957e+04 -1.51434e+04 -1.25372e+05 3.11410e+04 -9.42314e+04 Temperature Pressure (bar) Constr. rmsd 2.97879e+02 7.76876e+01 2.01616e-04 DD step 34817499 load imb.: force 19.5% Step Time Lambda 34817500 696350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11560e+03 1.23604e+04 2.13198e+01 4.29873e+01 -9.14978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49537e+04 -1.52945e+04 -1.26206e+05 3.12431e+04 -9.49627e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 4.06549e+01 1.92215e-04 DD step 34817999 load imb.: force 21.1% Step Time Lambda 34818000 696360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99016e+03 1.20765e+04 3.59183e+01 6.05062e+01 -9.14097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48705e+04 -1.51848e+04 -1.26302e+05 3.13620e+04 -9.49399e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 6.98500e+01 2.12263e-04 DD step 34818499 load imb.: force 23.5% Step Time Lambda 34818500 696370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09644e+03 1.24465e+04 1.71921e+01 6.59785e+01 -9.15225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53983e+04 -1.53298e+04 -1.26624e+05 3.12571e+04 -9.53673e+04 Temperature Pressure (bar) Constr. rmsd 2.98990e+02 -8.69498e+01 1.90732e-04 DD step 34818999 load imb.: force 25.0% Step Time Lambda 34819000 696380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12305e+03 1.22116e+04 2.52492e+01 6.00844e+01 -9.09319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45219e+04 -1.52283e+04 -1.25262e+05 3.13167e+04 -9.39455e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 -8.58202e+00 2.03977e-04 DD step 34819499 load imb.: force 22.7% Step Time Lambda 34819500 696390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03783e+03 1.24216e+04 3.25050e+01 5.55512e+01 -9.10491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52403e+04 -1.53077e+04 -1.26050e+05 3.11935e+04 -9.48561e+04 Temperature Pressure (bar) Constr. rmsd 2.98381e+02 1.00097e+02 1.97545e-04 DD step 34819999 load imb.: force 21.0% Step Time Lambda 34820000 696400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19915e+03 1.22201e+04 3.03520e+01 9.82165e+01 -9.08972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43506e+04 -1.52502e+04 -1.24950e+05 3.16054e+04 -9.33449e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 5.08555e+01 1.96541e-04 DD step 34820499 load imb.: force 19.2% Step Time Lambda 34820500 696410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20547e+03 1.23072e+04 3.54015e+01 5.94660e+01 -9.07495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48462e+04 -1.53565e+04 -1.25345e+05 3.14850e+04 -9.38596e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 9.63062e+01 1.96513e-04 DD step 34820999 load imb.: force 18.4% Step Time Lambda 34821000 696420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94787e+03 1.22152e+04 2.79969e+01 5.22454e+01 -9.12694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50538e+04 -1.51272e+04 -1.26207e+05 3.14538e+04 -9.47533e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 6.82337e+01 2.07577e-04 DD step 34821499 load imb.: force 19.1% Step Time Lambda 34821500 696430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04690e+03 1.22148e+04 2.41369e+01 6.01319e+01 -9.07314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50665e+04 -1.53092e+04 -1.25761e+05 3.13208e+04 -9.44403e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 5.30837e+01 1.86438e-04 DD step 34821999 load imb.: force 23.4% Step Time Lambda 34822000 696440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05971e+03 1.21631e+04 3.78387e+01 5.41328e+01 -9.09685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43150e+04 -1.52120e+04 -1.25181e+05 3.17214e+04 -9.34594e+04 Temperature Pressure (bar) Constr. rmsd 3.03430e+02 -4.14193e+01 2.00865e-04 DD step 34822499 load imb.: force 19.6% Step Time Lambda 34822500 696450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33193e+03 1.21908e+04 4.41258e+01 5.20985e+01 -9.12293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52311e+04 -1.53497e+04 -1.26191e+05 3.12590e+04 -9.49321e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 6.03885e+01 2.05925e-04 DD step 34822999 load imb.: force 21.8% Step Time Lambda 34823000 696460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10015e+03 1.21023e+04 2.32156e+01 5.32470e+01 -9.06469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45787e+04 -1.53031e+04 -1.25250e+05 3.12782e+04 -9.39716e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 6.32126e+00 1.95282e-04 DD step 34823499 load imb.: force 18.0% Step Time Lambda 34823500 696470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12957e+03 1.22818e+04 3.42107e+01 4.33634e+01 -9.14324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47494e+04 -1.53770e+04 -1.26070e+05 3.10516e+04 -9.50182e+04 Temperature Pressure (bar) Constr. rmsd 2.97024e+02 1.14133e+02 1.94644e-04 DD step 34823999 load imb.: force 19.9% Step Time Lambda 34824000 696480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09275e+03 1.23510e+04 3.79413e+01 7.25442e+01 -9.12623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50694e+04 -1.54251e+04 -1.26203e+05 3.13193e+04 -9.48834e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 1.87898e+01 2.06391e-04 DD step 34824499 load imb.: force 20.3% Step Time Lambda 34824500 696490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11290e+03 1.23630e+04 3.08822e+01 5.54891e+01 -9.05864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48096e+04 -1.53669e+04 -1.25201e+05 3.16052e+04 -9.35954e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 1.72533e+01 1.97357e-04 DD step 34824999 load imb.: force 20.3% Step Time Lambda 34825000 696500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18354e+03 1.20147e+04 3.04988e+01 8.48559e+01 -9.10011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47720e+04 -1.52858e+04 -1.25745e+05 3.12786e+04 -9.44666e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 6.73296e+01 1.85281e-04 DD step 34825499 load imb.: force 23.3% Step Time Lambda 34825500 696510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25614e+03 1.21387e+04 4.41182e+01 7.12954e+01 -9.15996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41946e+04 -1.53290e+04 -1.25613e+05 3.13896e+04 -9.42233e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 -1.07108e+02 1.95122e-04 DD step 34825999 load imb.: force 24.3% Step Time Lambda 34826000 696520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19721e+03 1.21202e+04 4.43555e+01 6.15775e+01 -9.08671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45666e+04 -1.52578e+04 -1.25268e+05 3.14730e+04 -9.37950e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 1.42184e+01 1.88760e-04 DD step 34826499 load imb.: force 28.3% Step Time Lambda 34826500 696530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41017e+03 1.23233e+04 5.26587e+01 5.11770e+01 -9.16508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.53510e+04 -1.25938e+05 3.11993e+04 -9.47387e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 1.69575e+01 1.98068e-04 DD step 34826999 load imb.: force 23.0% Step Time Lambda 34827000 696540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95610e+03 1.20663e+04 4.00346e+01 6.24131e+01 -9.14433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42362e+04 -1.52743e+04 -1.25829e+05 3.12611e+04 -9.45678e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 -1.67281e+01 1.88249e-04 DD step 34827499 load imb.: force 23.9% Step Time Lambda 34827500 696550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05438e+03 1.23559e+04 5.64758e+01 5.73771e+01 -9.12125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50984e+04 -1.52332e+04 -1.26020e+05 3.12675e+04 -9.47525e+04 Temperature Pressure (bar) Constr. rmsd 2.99089e+02 -5.92624e+01 1.97268e-04 DD step 34827999 load imb.: force 22.3% Step Time Lambda 34828000 696560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16587e+03 1.22093e+04 2.66020e+01 5.26538e+01 -9.13082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49161e+04 -1.53840e+04 -1.26154e+05 3.11378e+04 -9.50161e+04 Temperature Pressure (bar) Constr. rmsd 2.97848e+02 -9.26554e+01 1.85295e-04 DD step 34828499 load imb.: force 23.2% Step Time Lambda 34828500 696570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01578e+03 1.24230e+04 3.45315e+01 5.10789e+01 -9.14710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44610e+04 -1.54018e+04 -1.25809e+05 3.09623e+04 -9.48471e+04 Temperature Pressure (bar) Constr. rmsd 2.96170e+02 -1.09034e+01 1.92503e-04 DD step 34828999 load imb.: force 21.9% Step Time Lambda 34829000 696580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06933e+03 1.21241e+04 3.80226e+01 5.17238e+01 -9.10217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44153e+04 -1.50811e+04 -1.25235e+05 3.14185e+04 -9.38164e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 3.11705e+01 1.98226e-04 DD step 34829499 load imb.: force 25.3% Step Time Lambda 34829500 696590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18997e+03 1.21808e+04 4.69536e+01 5.84357e+01 -9.10656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45368e+04 -1.53612e+04 -1.25487e+05 3.15195e+04 -9.39679e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 -3.13606e+01 2.00273e-04 DD step 34829999 load imb.: force 27.1% Step Time Lambda 34830000 696600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01006e+03 1.23024e+04 2.70305e+01 6.66866e+01 -9.09893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54511e+04 -1.53552e+04 -1.26389e+05 3.17244e+04 -9.46650e+04 Temperature Pressure (bar) Constr. rmsd 3.03460e+02 -4.28834e+00 1.96305e-04 DD step 34830499 load imb.: force 24.7% Step Time Lambda 34830500 696610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98788e+03 1.23007e+04 2.49465e+01 7.70582e+01 -9.15115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46421e+04 -1.53064e+04 -1.26069e+05 3.15469e+04 -9.45224e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 7.77089e+01 2.03322e-04 DD step 34830999 load imb.: force 26.3% Step Time Lambda 34831000 696620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20875e+03 1.22915e+04 3.00061e+01 5.89356e+01 -9.13832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47532e+04 -1.52695e+04 -1.25817e+05 3.18012e+04 -9.40155e+04 Temperature Pressure (bar) Constr. rmsd 3.04194e+02 6.23820e+01 1.95609e-04 DD step 34831499 load imb.: force 23.8% Step Time Lambda 34831500 696630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23432e+03 1.20726e+04 4.20658e+01 5.19789e+01 -9.17404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39778e+04 -1.51101e+04 -1.25427e+05 3.08730e+04 -9.45543e+04 Temperature Pressure (bar) Constr. rmsd 2.95315e+02 -4.73578e+01 1.94304e-04 DD step 34831999 load imb.: force 21.3% Step Time Lambda 34832000 696640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12973e+03 1.25344e+04 2.91779e+01 6.94095e+01 -9.09638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55846e+04 -1.54675e+04 -1.26253e+05 3.17998e+04 -9.44534e+04 Temperature Pressure (bar) Constr. rmsd 3.04181e+02 6.62905e+00 1.95079e-04 DD step 34832499 load imb.: force 24.2% Step Time Lambda 34832500 696650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12901e+03 1.21974e+04 2.53824e+01 8.53140e+01 -9.10573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47833e+04 -1.52813e+04 -1.25685e+05 3.13303e+04 -9.43544e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 -2.76323e+01 2.00260e-04 DD step 34832999 load imb.: force 23.5% Step Time Lambda 34833000 696660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21099e+03 1.19951e+04 3.30138e+01 4.03953e+01 -9.10484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46054e+04 -1.51815e+04 -1.25556e+05 3.13700e+04 -9.41858e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 4.61347e+01 1.91377e-04 DD step 34833499 load imb.: force 18.8% Step Time Lambda 34833500 696670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15010e+03 1.23199e+04 2.88834e+01 6.34321e+01 -9.13424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49100e+04 -1.51524e+04 -1.25842e+05 3.14756e+04 -9.43668e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 3.92016e-01 2.08555e-04 DD step 34833999 load imb.: force 24.6% Step Time Lambda 34834000 696680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06304e+03 1.23323e+04 2.96796e+01 4.67287e+01 -9.12656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47736e+04 -1.52928e+04 -1.25860e+05 3.10504e+04 -9.48099e+04 Temperature Pressure (bar) Constr. rmsd 2.97013e+02 -7.42694e+01 1.98760e-04 DD step 34834499 load imb.: force 24.5% Step Time Lambda 34834500 696690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10444e+03 1.20335e+04 2.30273e+01 5.29992e+01 -9.16265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50937e+04 -1.52376e+04 -1.26744e+05 3.12085e+04 -9.55354e+04 Temperature Pressure (bar) Constr. rmsd 2.98525e+02 7.12820e+00 1.94676e-04 DD step 34834999 load imb.: force 18.6% Step Time Lambda 34835000 696700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18029e+03 1.24917e+04 3.42506e+01 8.10826e+01 -9.14573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56839e+04 -1.54347e+04 -1.26789e+05 3.14152e+04 -9.53734e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 3.93805e+01 2.00180e-04 DD step 34835499 load imb.: force 19.1% Step Time Lambda 34835500 696710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06170e+03 1.20231e+04 3.32989e+01 1.11007e+02 -9.08354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44676e+04 -1.51594e+04 -1.25233e+05 3.18399e+04 -9.33935e+04 Temperature Pressure (bar) Constr. rmsd 3.04565e+02 4.29165e+01 1.94723e-04 DD step 34835999 load imb.: force 19.2% Step Time Lambda 34836000 696720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10986e+03 1.23001e+04 2.12961e+01 5.34916e+01 -9.13121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46431e+04 -1.53764e+04 -1.25847e+05 3.14266e+04 -9.44202e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 -6.99107e+01 1.91438e-04 DD step 34836499 load imb.: force 20.7% Step Time Lambda 34836500 696730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08348e+03 1.21307e+04 3.46238e+01 6.92505e+01 -9.10768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45583e+04 -1.51957e+04 -1.25513e+05 3.15397e+04 -9.39731e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 -7.30060e+01 1.92710e-04 DD step 34836999 load imb.: force 23.2% Step Time Lambda 34837000 696740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18317e+03 1.21650e+04 3.33883e+01 5.08832e+01 -9.12206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.51473e+04 -1.25673e+05 3.10820e+04 -9.45909e+04 Temperature Pressure (bar) Constr. rmsd 2.97314e+02 1.57087e+01 1.96332e-04 DD step 34837499 load imb.: force 17.2% Step Time Lambda 34837500 696750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17346e+03 1.21917e+04 1.85858e+01 5.84412e+01 -9.09462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46400e+04 -1.51664e+04 -1.25310e+05 3.08936e+04 -9.44169e+04 Temperature Pressure (bar) Constr. rmsd 2.95512e+02 1.90182e+01 1.89760e-04 DD step 34837999 load imb.: force 24.6% Step Time Lambda 34838000 696760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26630e+03 1.23514e+04 2.39442e+01 8.11110e+01 -9.10550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51868e+04 -1.53573e+04 -1.25876e+05 3.11970e+04 -9.46792e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 -4.86847e+01 1.93551e-04 DD step 34838499 load imb.: force 19.7% Step Time Lambda 34838500 696770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19200e+03 1.22966e+04 2.06502e+01 5.35820e+01 -9.14261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47166e+04 -1.52653e+04 -1.25845e+05 3.13725e+04 -9.44727e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 -4.76643e+01 2.07698e-04 DD step 34838999 load imb.: force 20.1% Step Time Lambda 34839000 696780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13019e+03 1.22544e+04 2.14965e+01 7.93041e+01 -9.13557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45695e+04 -1.53701e+04 -1.25810e+05 3.10884e+04 -9.47215e+04 Temperature Pressure (bar) Constr. rmsd 2.97376e+02 -1.03857e+02 1.96378e-04 DD step 34839499 load imb.: force 18.9% Step Time Lambda 34839500 696790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14563e+03 1.21914e+04 2.44556e+01 6.12020e+01 -9.14837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40489e+04 -1.54126e+04 -1.25523e+05 3.12634e+04 -9.42592e+04 Temperature Pressure (bar) Constr. rmsd 2.99049e+02 -9.81685e+01 1.91555e-04 DD step 34839999 load imb.: force 22.5% Step Time Lambda 34840000 696800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15758e+03 1.21830e+04 2.03373e+01 5.10823e+01 -9.13448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47274e+04 -1.53531e+04 -1.26013e+05 3.14621e+04 -9.45512e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 -4.31132e+01 1.86061e-04 DD step 34840499 load imb.: force 21.2% Step Time Lambda 34840500 696810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07087e+03 1.22946e+04 4.53210e+01 5.10472e+01 -9.10088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50037e+04 -1.52289e+04 -1.25780e+05 3.16470e+04 -9.41325e+04 Temperature Pressure (bar) Constr. rmsd 3.02719e+02 -2.22760e+01 2.02329e-04 DD step 34840999 load imb.: force 21.7% Step Time Lambda 34841000 696820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00547e+03 1.21962e+04 2.30751e+01 5.33218e+01 -9.14358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51151e+04 -1.51559e+04 -1.26429e+05 3.11783e+04 -9.52503e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 2.90931e+01 2.04180e-04 DD step 34841499 load imb.: force 22.7% Step Time Lambda 34841500 696830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06637e+03 1.24642e+04 2.58382e+01 6.38074e+01 -9.12998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46836e+04 -1.54197e+04 -1.25783e+05 3.12949e+04 -9.44879e+04 Temperature Pressure (bar) Constr. rmsd 2.99351e+02 2.80676e+01 2.01459e-04 DD step 34841999 load imb.: force 24.8% Step Time Lambda 34842000 696840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21585e+03 1.21951e+04 3.03176e+01 6.93957e+01 -9.14906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46478e+04 -1.51877e+04 -1.25816e+05 3.10336e+04 -9.47819e+04 Temperature Pressure (bar) Constr. rmsd 2.96851e+02 4.76582e+01 1.98168e-04 DD step 34842499 load imb.: force 23.4% Step Time Lambda 34842500 696850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10248e+03 1.21807e+04 3.79228e+01 6.46262e+01 -9.21472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46932e+04 -1.52759e+04 -1.26731e+05 3.13530e+04 -9.53776e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 5.46466e+01 2.04090e-04 DD step 34842999 load imb.: force 25.4% Step Time Lambda 34843000 696860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99818e+03 1.23341e+04 2.82586e+01 5.34772e+01 -9.14146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51632e+04 -1.53997e+04 -1.26564e+05 3.13688e+04 -9.51948e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 5.84538e+00 2.00728e-04 DD step 34843499 load imb.: force 26.8% Step Time Lambda 34843500 696870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93103e+03 1.20122e+04 2.02856e+01 4.62354e+01 -9.07674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48019e+04 -1.51871e+04 -1.25747e+05 3.09906e+04 -9.47561e+04 Temperature Pressure (bar) Constr. rmsd 2.96440e+02 3.48411e+00 1.93286e-04 DD step 34843999 load imb.: force 22.5% Step Time Lambda 34844000 696880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11897e+03 1.21482e+04 2.71466e+01 6.64482e+01 -9.10977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44866e+04 -1.52431e+04 -1.25467e+05 3.07940e+04 -9.46728e+04 Temperature Pressure (bar) Constr. rmsd 2.94559e+02 -4.49797e+01 1.90174e-04 DD step 34844499 load imb.: force 27.5% Step Time Lambda 34844500 696890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16129e+03 1.23075e+04 3.15136e+01 4.66243e+01 -9.12604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46131e+04 -1.52468e+04 -1.25573e+05 3.05715e+04 -9.50019e+04 Temperature Pressure (bar) Constr. rmsd 2.92431e+02 -9.62276e+00 1.90225e-04 DD step 34844999 load imb.: force 22.2% Step Time Lambda 34845000 696900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26288e+03 1.21430e+04 2.48878e+01 4.93310e+01 -9.16480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46355e+04 -1.52443e+04 -1.26048e+05 3.13098e+04 -9.47380e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 5.97633e+00 1.91291e-04 DD step 34845499 load imb.: force 19.8% Step Time Lambda 34845500 696910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99614e+03 1.24507e+04 2.25546e+01 6.29544e+01 -9.11071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53422e+04 -1.53710e+04 -1.26288e+05 3.13135e+04 -9.49744e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 -2.05424e+01 1.96605e-04 DD step 34845999 load imb.: force 24.0% Step Time Lambda 34846000 696920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12930e+03 1.22906e+04 3.68289e+01 5.25113e+01 -9.14404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48672e+04 -1.53182e+04 -1.26117e+05 3.14905e+04 -9.46260e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 8.85728e+00 1.94418e-04 DD step 34846499 load imb.: force 23.4% Step Time Lambda 34846500 696930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92841e+03 1.23289e+04 3.35359e+01 6.07165e+01 -9.06304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44678e+04 -1.52166e+04 -1.24963e+05 3.10879e+04 -9.38753e+04 Temperature Pressure (bar) Constr. rmsd 2.97371e+02 1.27216e+01 1.96514e-04 DD step 34846999 load imb.: force 24.8% Step Time Lambda 34847000 696940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05388e+03 1.23347e+04 3.89669e+01 6.72299e+01 -9.06637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46323e+04 -1.53205e+04 -1.25122e+05 3.14436e+04 -9.36782e+04 Temperature Pressure (bar) Constr. rmsd 3.00773e+02 -6.49762e+00 1.87277e-04 DD step 34847499 load imb.: force 23.4% Step Time Lambda 34847500 696950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84699e+03 1.24104e+04 3.06310e+01 4.16877e+01 -9.10124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47200e+04 -1.52779e+04 -1.25681e+05 3.10888e+04 -9.45918e+04 Temperature Pressure (bar) Constr. rmsd 2.97379e+02 -2.27123e+01 1.95723e-04 DD step 34847999 load imb.: force 19.1% Step Time Lambda 34848000 696960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03563e+03 1.21858e+04 3.45962e+01 6.02770e+01 -9.12306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44805e+04 -1.52586e+04 -1.25653e+05 3.18109e+04 -9.38426e+04 Temperature Pressure (bar) Constr. rmsd 3.04287e+02 -7.78443e+01 2.02361e-04 DD step 34848499 load imb.: force 19.6% Step Time Lambda 34848500 696970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11293e+03 1.23468e+04 3.28464e+01 5.31257e+01 -9.14482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46351e+04 -1.52107e+04 -1.25748e+05 3.15218e+04 -9.42265e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 -1.59767e+01 1.93715e-04 DD step 34848999 load imb.: force 23.2% Step Time Lambda 34849000 696980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00821e+03 1.24876e+04 3.56657e+01 4.59736e+01 -9.12234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47918e+04 -1.52222e+04 -1.25660e+05 3.18888e+04 -9.37710e+04 Temperature Pressure (bar) Constr. rmsd 3.05032e+02 3.30411e+00 1.95267e-04 DD step 34849499 load imb.: force 19.6% Step Time Lambda 34849500 696990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16632e+03 1.21412e+04 2.57922e+01 7.81413e+01 -9.10723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46639e+04 -1.53314e+04 -1.25656e+05 3.17916e+04 -9.38646e+04 Temperature Pressure (bar) Constr. rmsd 3.04102e+02 -1.01025e+01 2.13405e-04 DD step 34849999 load imb.: force 17.3% Step Time Lambda 34850000 697000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99606e+03 1.22320e+04 3.50920e+01 5.89772e+01 -9.11906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42253e+04 -1.52178e+04 -1.25312e+05 3.13396e+04 -9.39720e+04 Temperature Pressure (bar) Constr. rmsd 2.99778e+02 -1.00392e+01 2.00006e-04 DD step 34850499 load imb.: force 17.3% Step Time Lambda 34850500 697010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34947e+03 1.23120e+04 2.87803e+01 8.70925e+01 -9.11470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53560e+04 -1.54020e+04 -1.26128e+05 3.10852e+04 -9.50425e+04 Temperature Pressure (bar) Constr. rmsd 2.97345e+02 -1.26788e+02 1.79850e-04 DD step 34850999 load imb.: force 20.0% Step Time Lambda 34851000 697020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98427e+03 1.23670e+04 2.49749e+01 4.60833e+01 -9.10474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39700e+04 -1.52106e+04 -1.24806e+05 3.14496e+04 -9.33561e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 -7.83427e+01 1.92364e-04 DD step 34851499 load imb.: force 17.2% Step Time Lambda 34851500 697030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14057e+03 1.20455e+04 3.69284e+01 4.92622e+01 -9.15074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44691e+04 -1.50596e+04 -1.25764e+05 3.14001e+04 -9.43637e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 2.82560e+01 1.90537e-04 DD step 34851999 load imb.: force 20.7% Step Time Lambda 34852000 697040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13898e+03 1.23216e+04 1.37685e+01 7.17017e+01 -9.08820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55755e+04 -1.53381e+04 -1.26250e+05 3.13224e+04 -9.49271e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 8.23239e+01 1.93753e-04 DD step 34852499 load imb.: force 24.1% Step Time Lambda 34852500 697050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06626e+03 1.22609e+04 2.01454e+01 6.96728e+01 -9.06708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51931e+04 -1.54151e+04 -1.25862e+05 3.12722e+04 -9.45898e+04 Temperature Pressure (bar) Constr. rmsd 2.99134e+02 4.84891e+01 1.97555e-04 DD step 34852999 load imb.: force 26.0% Step Time Lambda 34853000 697060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12716e+03 1.20818e+04 3.04740e+01 4.69990e+01 -9.14941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40018e+04 -1.51980e+04 -1.25407e+05 3.14686e+04 -9.39389e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 -1.62581e+02 1.89850e-04 DD step 34853499 load imb.: force 25.7% Step Time Lambda 34853500 697070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10260e+03 1.23637e+04 3.73627e+01 6.60580e+01 -9.12852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41502e+04 -1.51774e+04 -1.25043e+05 3.12741e+04 -9.37690e+04 Temperature Pressure (bar) Constr. rmsd 2.99152e+02 9.02343e+01 1.86229e-04 DD step 34853999 load imb.: force 29.1% Step Time Lambda 34854000 697080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19761e+03 1.22790e+04 1.60914e+01 7.07761e+01 -9.10845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48239e+04 -1.52532e+04 -1.25598e+05 3.10532e+04 -9.45450e+04 Temperature Pressure (bar) Constr. rmsd 2.97039e+02 -4.34385e+01 1.95929e-04 DD step 34854499 load imb.: force 19.9% Step Time Lambda 34854500 697090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09406e+03 1.20475e+04 2.29284e+01 4.89943e+01 -9.02081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39197e+04 -1.51606e+04 -1.24075e+05 3.11498e+04 -9.29252e+04 Temperature Pressure (bar) Constr. rmsd 2.97963e+02 2.67742e+01 1.96439e-04 DD step 34854999 load imb.: force 21.4% Step Time Lambda 34855000 697100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23667e+03 1.22412e+04 3.87438e+01 7.30666e+01 -9.08178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47919e+04 -1.53518e+04 -1.25372e+05 3.14371e+04 -9.39347e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 -4.76241e+01 2.00647e-04 DD step 34855499 load imb.: force 26.2% Step Time Lambda 34855500 697110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18494e+03 1.21496e+04 2.57310e+01 4.76977e+01 -9.14945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54869e+04 -1.53581e+04 -1.26932e+05 3.12408e+04 -9.56907e+04 Temperature Pressure (bar) Constr. rmsd 2.98834e+02 2.55212e+01 1.94023e-04 DD step 34855999 load imb.: force 19.9% Step Time Lambda 34856000 697120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15162e+03 1.21609e+04 4.00030e+01 6.44856e+01 -9.10523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48397e+04 -1.53312e+04 -1.25806e+05 3.13228e+04 -9.44834e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 2.89496e+01 1.94951e-04 DD step 34856499 load imb.: force 15.8% Step Time Lambda 34856500 697130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05212e+03 1.22427e+04 3.22594e+01 7.34247e+01 -9.11119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43631e+04 -1.52486e+04 -1.25323e+05 3.09350e+04 -9.43882e+04 Temperature Pressure (bar) Constr. rmsd 2.95908e+02 -5.52294e+01 1.90537e-04 DD step 34856999 load imb.: force 19.2% Step Time Lambda 34857000 697140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19496e+03 1.20899e+04 2.08970e+01 5.58488e+01 -9.11922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46297e+04 -1.53057e+04 -1.25766e+05 3.08691e+04 -9.48969e+04 Temperature Pressure (bar) Constr. rmsd 2.95278e+02 7.73318e+01 2.03517e-04 DD step 34857499 load imb.: force 25.1% Step Time Lambda 34857500 697150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82689e+03 1.24263e+04 3.61845e+01 5.84645e+01 -9.07831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57145e+04 -1.53628e+04 -1.26513e+05 3.12526e+04 -9.52600e+04 Temperature Pressure (bar) Constr. rmsd 2.98946e+02 6.43895e+01 1.96729e-04 DD step 34857999 load imb.: force 22.8% Step Time Lambda 34858000 697160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25193e+03 1.20626e+04 2.11052e+01 6.63176e+01 -9.11938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48035e+04 -1.52485e+04 -1.25844e+05 3.15902e+04 -9.42536e+04 Temperature Pressure (bar) Constr. rmsd 3.02176e+02 6.69637e+00 2.04015e-04 DD step 34858499 load imb.: force 26.5% Step Time Lambda 34858500 697170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37303e+03 1.20993e+04 2.41661e+01 5.89102e+01 -9.15759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48459e+04 -1.53519e+04 -1.26218e+05 3.12145e+04 -9.50038e+04 Temperature Pressure (bar) Constr. rmsd 2.98582e+02 -1.98024e+01 1.95702e-04 DD step 34858999 load imb.: force 22.3% Step Time Lambda 34859000 697180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14169e+03 1.21975e+04 2.27178e+01 5.32228e+01 -9.03843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54543e+04 -1.52875e+04 -1.25711e+05 3.15847e+04 -9.41263e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 6.92217e+00 2.12242e-04 DD step 34859499 load imb.: force 26.6% Step Time Lambda 34859500 697190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07473e+03 1.23104e+04 3.42247e+01 5.81612e+01 -9.13089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49237e+04 -1.53163e+04 -1.26071e+05 3.10221e+04 -9.50493e+04 Temperature Pressure (bar) Constr. rmsd 2.96742e+02 6.51725e+00 2.03367e-04 DD step 34859999 load imb.: force 21.8% Step Time Lambda 34860000 697200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09812e+03 1.24286e+04 3.95561e+01 6.13585e+01 -9.10216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54639e+04 -1.52498e+04 -1.26108e+05 3.11177e+04 -9.49900e+04 Temperature Pressure (bar) Constr. rmsd 2.97656e+02 -9.09221e+01 1.85680e-04 DD step 34860499 load imb.: force 21.3% Step Time Lambda 34860500 697210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03375e+03 1.23594e+04 2.30129e+01 5.15705e+01 -9.14811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50840e+04 -1.53371e+04 -1.26435e+05 3.14391e+04 -9.49954e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 -1.71244e+01 1.99144e-04 DD step 34860999 load imb.: force 20.7% Step Time Lambda 34861000 697220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00752e+03 1.23161e+04 3.46036e+01 6.77488e+01 -9.11276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50321e+04 -1.53652e+04 -1.26099e+05 3.12705e+04 -9.48284e+04 Temperature Pressure (bar) Constr. rmsd 2.99117e+02 -7.06690e+01 1.90762e-04 DD step 34861499 load imb.: force 19.0% Step Time Lambda 34861500 697230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05288e+03 1.23835e+04 4.50176e+01 4.88321e+01 -9.12499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52115e+04 -1.52435e+04 -1.26175e+05 3.09322e+04 -9.52425e+04 Temperature Pressure (bar) Constr. rmsd 2.95881e+02 -2.26057e+01 1.93531e-04 DD step 34861999 load imb.: force 23.8% Step Time Lambda 34862000 697240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02713e+03 1.21857e+04 4.11199e+01 6.03518e+01 -9.11595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49268e+04 -1.52417e+04 -1.26014e+05 3.16511e+04 -9.43627e+04 Temperature Pressure (bar) Constr. rmsd 3.02758e+02 4.43312e+01 2.00843e-04 DD step 34862499 load imb.: force 22.5% Step Time Lambda 34862500 697250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05350e+03 1.23288e+04 2.40932e+01 4.85781e+01 -9.12506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48108e+04 -1.53701e+04 -1.25976e+05 3.12389e+04 -9.47375e+04 Temperature Pressure (bar) Constr. rmsd 2.98816e+02 -2.93339e+01 2.04099e-04 DD step 34862999 load imb.: force 23.2% Step Time Lambda 34863000 697260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15016e+03 1.24322e+04 1.99634e+01 6.63072e+01 -9.13373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52630e+04 -1.52946e+04 -1.26226e+05 3.11360e+04 -9.50902e+04 Temperature Pressure (bar) Constr. rmsd 2.97831e+02 -5.59862e+00 2.06951e-04 DD step 34863499 load imb.: force 19.2% Step Time Lambda 34863500 697270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00244e+03 1.23684e+04 4.63847e+01 4.44464e+01 -9.10924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48761e+04 -1.51946e+04 -1.25701e+05 3.13554e+04 -9.43460e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 -1.78801e+01 1.90331e-04 DD step 34863999 load imb.: force 20.8% Step Time Lambda 34864000 697280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28985e+03 1.22935e+04 3.32772e+01 5.01409e+01 -9.17469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49087e+04 -1.53248e+04 -1.26314e+05 3.11775e+04 -9.51362e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 2.85899e+01 1.91420e-04 DD step 34864499 load imb.: force 21.0% Step Time Lambda 34864500 697290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18421e+03 1.22758e+04 2.81201e+01 6.18045e+01 -9.07007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47389e+04 -1.54382e+04 -1.25328e+05 3.08999e+04 -9.44280e+04 Temperature Pressure (bar) Constr. rmsd 2.95573e+02 3.27815e+01 1.92852e-04 DD step 34864999 load imb.: force 24.6% Step Time Lambda 34865000 697300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86463e+03 1.24834e+04 2.29229e+01 8.19099e+01 -9.13656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53372e+04 -1.53420e+04 -1.26592e+05 3.15791e+04 -9.50129e+04 Temperature Pressure (bar) Constr. rmsd 3.02070e+02 3.16892e+01 2.00288e-04 DD step 34865499 load imb.: force 28.2% Step Time Lambda 34865500 697310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88345e+03 1.23463e+04 3.35827e+01 4.97773e+01 -9.13525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50037e+04 -1.53334e+04 -1.26376e+05 3.15951e+04 -9.47813e+04 Temperature Pressure (bar) Constr. rmsd 3.02222e+02 5.17264e+01 1.90746e-04 DD step 34865999 load imb.: force 18.3% Step Time Lambda 34866000 697320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01135e+03 1.22596e+04 3.99376e+01 6.36044e+01 -9.18097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44791e+04 -1.52720e+04 -1.26186e+05 3.14755e+04 -9.47107e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 -5.83697e+01 2.00754e-04 DD step 34866499 load imb.: force 21.7% Step Time Lambda 34866500 697330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01519e+03 1.23163e+04 3.73290e+01 6.60946e+01 -9.10295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51708e+04 -1.54382e+04 -1.26204e+05 3.15767e+04 -9.46270e+04 Temperature Pressure (bar) Constr. rmsd 3.02047e+02 -2.07429e+01 1.91921e-04 DD step 34866999 load imb.: force 28.1% Step Time Lambda 34867000 697340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95834e+03 1.22995e+04 3.09928e+01 5.45360e+01 -9.07366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54135e+04 -1.53111e+04 -1.26118e+05 3.08268e+04 -9.52910e+04 Temperature Pressure (bar) Constr. rmsd 2.94873e+02 9.24297e+01 1.97267e-04 DD step 34867499 load imb.: force 18.9% Step Time Lambda 34867500 697350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18428e+03 1.20651e+04 3.10218e+01 6.18855e+01 -9.11902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41173e+04 -1.52418e+04 -1.25207e+05 3.12598e+04 -9.39472e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 3.71633e+01 1.88326e-04 DD step 34867999 load imb.: force 20.3% Step Time Lambda 34868000 697360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96902e+03 1.23166e+04 4.06030e+01 7.16151e+01 -9.15150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44197e+04 -1.52041e+04 -1.25741e+05 3.21988e+04 -9.35421e+04 Temperature Pressure (bar) Constr. rmsd 3.07997e+02 5.19048e+01 2.15289e-04 DD step 34868499 load imb.: force 21.0% Step Time Lambda 34868500 697370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99579e+03 1.22717e+04 2.36186e+01 4.63701e+01 -9.13368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46579e+04 -1.52124e+04 -1.25870e+05 3.13479e+04 -9.45218e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 -7.50309e+01 1.97643e-04 DD step 34868999 load imb.: force 19.5% Step Time Lambda 34869000 697380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18874e+03 1.21764e+04 2.99602e+01 5.53061e+01 -9.12922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52026e+04 -1.52152e+04 -1.26260e+05 3.07363e+04 -9.55233e+04 Temperature Pressure (bar) Constr. rmsd 2.94007e+02 3.01085e+01 1.85807e-04 DD step 34869499 load imb.: force 18.3% Step Time Lambda 34869500 697390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13534e+03 1.23940e+04 3.99123e+01 8.67491e+01 -9.11343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48878e+04 -1.53327e+04 -1.25699e+05 3.13841e+04 -9.43146e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 -6.91993e+01 1.95530e-04 DD step 34869999 load imb.: force 26.0% Step Time Lambda 34870000 697400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07964e+03 1.21623e+04 3.71198e+01 8.19623e+01 -9.16110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47289e+04 -1.52705e+04 -1.26249e+05 3.14448e+04 -9.48046e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 -2.87555e+00 1.86799e-04 DD step 34870499 load imb.: force 18.4% Step Time Lambda 34870500 697410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17991e+03 1.22192e+04 4.49751e+01 7.20769e+01 -9.08491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51342e+04 -1.53813e+04 -1.25848e+05 3.11260e+04 -9.47224e+04 Temperature Pressure (bar) Constr. rmsd 2.97736e+02 4.81321e+01 1.94158e-04 DD step 34870999 load imb.: force 20.9% Step Time Lambda 34871000 697420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10958e+03 1.22380e+04 2.51373e+01 4.79248e+01 -9.19338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44752e+04 -1.52548e+04 -1.26243e+05 3.12750e+04 -9.49681e+04 Temperature Pressure (bar) Constr. rmsd 2.99161e+02 1.41089e+01 1.91395e-04 DD step 34871499 load imb.: force 18.4% Step Time Lambda 34871500 697430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19537e+03 1.22550e+04 3.44983e+01 5.13854e+01 -9.16464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44715e+04 -1.51976e+04 -1.25779e+05 3.13454e+04 -9.44339e+04 Temperature Pressure (bar) Constr. rmsd 2.99834e+02 -4.11418e+01 1.99208e-04 DD step 34871999 load imb.: force 24.1% Step Time Lambda 34872000 697440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06378e+03 1.21705e+04 3.50609e+01 7.49067e+01 -9.08962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43804e+04 -1.51784e+04 -1.25111e+05 3.10318e+04 -9.40790e+04 Temperature Pressure (bar) Constr. rmsd 2.96834e+02 -9.18793e+01 1.91910e-04 DD step 34872499 load imb.: force 18.2% Step Time Lambda 34872500 697450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98692e+03 1.22491e+04 4.08498e+01 4.95458e+01 -9.05938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53869e+04 -1.53522e+04 -1.26006e+05 3.12958e+04 -9.47107e+04 Temperature Pressure (bar) Constr. rmsd 2.99360e+02 5.93258e+01 1.90224e-04 DD step 34872999 load imb.: force 22.0% Step Time Lambda 34873000 697460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91833e+03 1.21837e+04 3.05978e+01 7.04596e+01 -9.08709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52146e+04 -1.52798e+04 -1.26162e+05 3.13700e+04 -9.47922e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 1.15458e+02 2.08509e-04 DD step 34873499 load imb.: force 19.2% Step Time Lambda 34873500 697470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05438e+03 1.21363e+04 2.78304e+01 6.05578e+01 -9.13613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45352e+04 -1.53557e+04 -1.25973e+05 3.17650e+04 -9.42081e+04 Temperature Pressure (bar) Constr. rmsd 3.03848e+02 -2.93497e+01 1.98755e-04 DD step 34873999 load imb.: force 18.4% Step Time Lambda 34874000 697480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11982e+03 1.20383e+04 3.36871e+01 3.69703e+01 -9.12601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42554e+04 -1.52177e+04 -1.25505e+05 3.11758e+04 -9.43288e+04 Temperature Pressure (bar) Constr. rmsd 2.98212e+02 -9.07686e+01 1.85401e-04 DD step 34874499 load imb.: force 25.4% Step Time Lambda 34874500 697490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17164e+03 1.20455e+04 3.73078e+01 5.66269e+01 -9.16143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46748e+04 -1.51795e+04 -1.26158e+05 3.12419e+04 -9.49156e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 8.06386e+01 2.02302e-04 DD step 34874999 load imb.: force 18.8% Step Time Lambda 34875000 697500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18858e+03 1.20227e+04 3.46063e+01 5.91226e+01 -9.13485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43398e+04 -1.51425e+04 -1.25526e+05 3.15435e+04 -9.39821e+04 Temperature Pressure (bar) Constr. rmsd 3.01729e+02 2.54141e+01 2.00425e-04 DD step 34875499 load imb.: force 23.9% Step Time Lambda 34875500 697510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12266e+03 1.22222e+04 2.79336e+01 8.33461e+01 -9.12399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40912e+04 -1.52395e+04 -1.25114e+05 3.13021e+04 -9.38124e+04 Temperature Pressure (bar) Constr. rmsd 2.99420e+02 -6.88890e+01 1.92757e-04 DD step 34875999 load imb.: force 21.2% Step Time Lambda 34876000 697520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98308e+03 1.18909e+04 2.86223e+01 5.93327e+01 -9.04508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47857e+04 -1.51240e+04 -1.25399e+05 3.10243e+04 -9.43743e+04 Temperature Pressure (bar) Constr. rmsd 2.96763e+02 1.13431e+01 1.97441e-04 DD step 34876499 load imb.: force 24.0% Step Time Lambda 34876500 697530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99489e+03 1.24503e+04 2.10449e+01 4.85502e+01 -9.12720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50834e+04 -1.53702e+04 -1.26211e+05 3.12602e+04 -9.49506e+04 Temperature Pressure (bar) Constr. rmsd 2.99019e+02 -6.75492e+01 2.00200e-04 DD step 34876999 load imb.: force 22.3% Step Time Lambda 34877000 697540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13005e+03 1.23459e+04 3.83680e+01 6.48744e+01 -9.17795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47672e+04 -1.52032e+04 -1.26171e+05 3.14714e+04 -9.46993e+04 Temperature Pressure (bar) Constr. rmsd 3.01039e+02 6.99216e+01 2.12617e-04 DD step 34877499 load imb.: force 24.4% Step Time Lambda 34877500 697550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96949e+03 1.21076e+04 2.16053e+01 6.96941e+01 -9.11080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46720e+04 -1.52136e+04 -1.25825e+05 3.11602e+04 -9.46650e+04 Temperature Pressure (bar) Constr. rmsd 2.98062e+02 -3.99292e+01 1.79699e-04 DD step 34877999 load imb.: force 24.1% Step Time Lambda 34878000 697560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10354e+03 1.22096e+04 3.01306e+01 6.82280e+01 -9.09560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51501e+04 -1.54235e+04 -1.26118e+05 3.09367e+04 -9.51814e+04 Temperature Pressure (bar) Constr. rmsd 2.95925e+02 6.31120e+01 1.93019e-04 DD step 34878499 load imb.: force 18.9% Step Time Lambda 34878500 697570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96714e+03 1.22880e+04 2.94023e+01 7.28819e+01 -9.15853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53852e+04 -1.52117e+04 -1.26825e+05 3.11464e+04 -9.56783e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 4.58290e+01 1.99616e-04 DD step 34878999 load imb.: force 18.3% Step Time Lambda 34879000 697580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00044e+03 1.21736e+04 1.61219e+01 5.18945e+01 -9.06309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50606e+04 -1.52333e+04 -1.25683e+05 3.12543e+04 -9.44285e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 -8.13232e+00 1.93214e-04 DD step 34879499 load imb.: force 23.5% Step Time Lambda 34879500 697590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11811e+03 1.24223e+04 3.17327e+01 6.41225e+01 -9.10542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51108e+04 -1.53914e+04 -1.25920e+05 3.12154e+04 -9.47047e+04 Temperature Pressure (bar) Constr. rmsd 2.98591e+02 5.16325e+01 1.94414e-04 DD step 34879999 load imb.: force 24.2% Step Time Lambda 34880000 697600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00746e+03 1.22378e+04 3.07173e+01 5.98890e+01 -9.12479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50836e+04 -1.52371e+04 -1.26233e+05 3.15870e+04 -9.46456e+04 Temperature Pressure (bar) Constr. rmsd 3.02145e+02 1.17897e+01 1.95407e-04 DD step 34880499 load imb.: force 22.6% Step Time Lambda 34880500 697610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11261e+03 1.22280e+04 3.11877e+01 5.20506e+01 -9.11331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49035e+04 -1.53094e+04 -1.25922e+05 3.19408e+04 -9.39814e+04 Temperature Pressure (bar) Constr. rmsd 3.05529e+02 -4.88579e-01 2.03915e-04 DD step 34880999 load imb.: force 22.0% Step Time Lambda 34881000 697620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04379e+03 1.19511e+04 3.44515e+01 9.13929e+01 -9.07192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52653e+04 -1.51737e+04 -1.26037e+05 3.13286e+04 -9.47089e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 4.55636e+01 1.94934e-04 DD step 34881499 load imb.: force 21.0% Step Time Lambda 34881500 697630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99310e+03 1.23694e+04 2.48507e+01 6.40455e+01 -9.08763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50882e+04 -1.52595e+04 -1.25773e+05 3.12125e+04 -9.45601e+04 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 4.73895e+01 1.93586e-04 DD step 34881999 load imb.: force 19.9% Step Time Lambda 34882000 697640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10421e+03 1.22272e+04 2.47222e+01 5.81987e+01 -9.13686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44133e+04 -1.52916e+04 -1.25659e+05 3.17931e+04 -9.38659e+04 Temperature Pressure (bar) Constr. rmsd 3.04117e+02 6.16484e+01 2.03922e-04 DD step 34882499 load imb.: force 22.0% Step Time Lambda 34882500 697650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07052e+03 1.21939e+04 2.40362e+01 5.20742e+01 -9.12699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47852e+04 -1.52580e+04 -1.25972e+05 3.13941e+04 -9.45784e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 -7.97238e+00 1.99996e-04 DD step 34882999 load imb.: force 18.8% Step Time Lambda 34883000 697660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92228e+03 1.22325e+04 3.58828e+01 5.46439e+01 -9.15523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47484e+04 -1.53001e+04 -1.26355e+05 3.19694e+04 -9.43860e+04 Temperature Pressure (bar) Constr. rmsd 3.05803e+02 7.53347e+00 2.08470e-04 DD step 34883499 load imb.: force 21.0% Step Time Lambda 34883500 697670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02522e+03 1.22403e+04 2.82478e+01 5.98312e+01 -9.18114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52899e+04 -1.52625e+04 -1.27010e+05 3.14862e+04 -9.55240e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 -1.77081e-01 2.07129e-04 DD step 34883999 load imb.: force 21.0% Step Time Lambda 34884000 697680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03484e+03 1.23285e+04 4.01582e+01 5.55695e+01 -9.12591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49983e+04 -1.53695e+04 -1.26168e+05 3.08831e+04 -9.52847e+04 Temperature Pressure (bar) Constr. rmsd 2.95412e+02 8.21791e+00 1.93042e-04 DD step 34884499 load imb.: force 18.5% Step Time Lambda 34884500 697690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16594e+03 1.23072e+04 2.61289e+01 8.38629e+01 -9.17598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.52663e+04 -1.26067e+05 3.15490e+04 -9.45183e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 4.15669e+01 1.88512e-04 DD step 34884999 load imb.: force 24.3% Step Time Lambda 34885000 697700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11698e+03 1.21666e+04 3.15475e+01 6.20135e+01 -9.15792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46468e+04 -1.53066e+04 -1.26156e+05 3.15186e+04 -9.46370e+04 Temperature Pressure (bar) Constr. rmsd 3.01491e+02 -5.16344e+01 1.96579e-04 DD step 34885499 load imb.: force 19.3% Step Time Lambda 34885500 697710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90662e+03 1.21782e+04 1.82352e+01 4.60374e+01 -9.06569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50188e+04 -1.51580e+04 -1.25685e+05 3.12724e+04 -9.44123e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 1.68446e+01 1.96992e-04 DD step 34885999 load imb.: force 22.3% Step Time Lambda 34886000 697720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21650e+03 1.22351e+04 3.21584e+01 5.45711e+01 -9.12237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42952e+04 -1.53094e+04 -1.25290e+05 3.11005e+04 -9.41894e+04 Temperature Pressure (bar) Constr. rmsd 2.97492e+02 -3.76085e+01 1.96669e-04 DD step 34886499 load imb.: force 21.6% Step Time Lambda 34886500 697730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13171e+03 1.22928e+04 1.83169e+01 6.76146e+01 -9.07440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52632e+04 -1.54063e+04 -1.25903e+05 3.08707e+04 -9.50323e+04 Temperature Pressure (bar) Constr. rmsd 2.95293e+02 1.32752e+02 1.79583e-04 DD step 34886999 load imb.: force 15.4% Step Time Lambda 34887000 697740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06804e+03 1.21568e+04 3.18136e+01 4.59227e+01 -9.12721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46029e+04 -1.51296e+04 -1.25702e+05 3.07714e+04 -9.49305e+04 Temperature Pressure (bar) Constr. rmsd 2.94343e+02 -9.63891e+01 1.88979e-04 DD step 34887499 load imb.: force 18.3% Step Time Lambda 34887500 697750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11250e+03 1.22902e+04 2.67696e+01 4.94462e+01 -9.06661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50383e+04 -1.53262e+04 -1.25552e+05 3.14872e+04 -9.40645e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 5.18139e+01 2.01629e-04 DD step 34887999 load imb.: force 20.2% Step Time Lambda 34888000 697760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91509e+03 1.23303e+04 3.70772e+01 5.31077e+01 -9.10367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53094e+04 -1.52533e+04 -1.26264e+05 3.14782e+04 -9.47857e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 3.47541e+01 2.02435e-04 DD step 34888499 load imb.: force 26.0% Step Time Lambda 34888500 697770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11785e+03 1.22176e+04 2.86446e+01 9.20939e+01 -9.14002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46628e+04 -1.52313e+04 -1.25838e+05 3.19457e+04 -9.38925e+04 Temperature Pressure (bar) Constr. rmsd 3.05576e+02 -1.06699e+01 2.06418e-04 DD step 34888999 load imb.: force 20.5% Step Time Lambda 34889000 697780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34191e+03 1.22223e+04 3.61152e+01 5.18719e+01 -9.13828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47526e+04 -1.53900e+04 -1.25873e+05 3.13345e+04 -9.45387e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 1.17614e+01 1.90383e-04 DD step 34889499 load imb.: force 18.5% Step Time Lambda 34889500 697790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15766e+03 1.23932e+04 4.17503e+01 4.05728e+01 -9.13156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50940e+04 -1.54232e+04 -1.26200e+05 3.14364e+04 -9.47632e+04 Temperature Pressure (bar) Constr. rmsd 3.00705e+02 -6.04164e+01 1.90818e-04 DD step 34889999 load imb.: force 23.0% Step Time Lambda 34890000 697800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05801e+03 1.21356e+04 4.17206e+01 5.40710e+01 -9.15159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50721e+04 -1.51971e+04 -1.26496e+05 3.16766e+04 -9.48191e+04 Temperature Pressure (bar) Constr. rmsd 3.03002e+02 -3.34783e-01 1.98181e-04 DD step 34890499 load imb.: force 20.9% Step Time Lambda 34890500 697810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16733e+03 1.23464e+04 3.36821e+01 5.41326e+01 -9.12545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51482e+04 -1.54074e+04 -1.26208e+05 3.11848e+04 -9.50237e+04 Temperature Pressure (bar) Constr. rmsd 2.98298e+02 5.28929e+01 1.99377e-04 DD step 34890999 load imb.: force 27.5% Step Time Lambda 34891000 697820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96025e+03 1.22004e+04 3.08498e+01 5.17940e+01 -9.10728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48391e+04 -1.53253e+04 -1.25994e+05 3.13819e+04 -9.46120e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 2.60169e+01 1.93729e-04 DD step 34891499 load imb.: force 20.9% Step Time Lambda 34891500 697830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08253e+03 1.24016e+04 2.17535e+01 5.11999e+01 -9.07145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55013e+04 -1.53684e+04 -1.26027e+05 3.12355e+04 -9.47917e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 4.09697e+01 1.95738e-04 DD step 34891999 load imb.: force 18.2% Step Time Lambda 34892000 697840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29925e+03 1.22074e+04 3.16416e+01 4.89178e+01 -9.09825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48079e+04 -1.53789e+04 -1.25582e+05 3.19443e+04 -9.36378e+04 Temperature Pressure (bar) Constr. rmsd 3.05563e+02 -3.63475e+01 2.00832e-04 DD step 34892499 load imb.: force 17.9% Step Time Lambda 34892500 697850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01970e+03 1.22548e+04 2.68156e+01 6.58439e+01 -9.05362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52492e+04 -1.53348e+04 -1.25753e+05 3.13489e+04 -9.44041e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 2.11763e+01 2.00158e-04 DD step 34892999 load imb.: force 22.3% Step Time Lambda 34893000 697860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04465e+03 1.22866e+04 2.82478e+01 5.88903e+01 -9.11205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53644e+04 -1.54025e+04 -1.26469e+05 3.15850e+04 -9.48840e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 -1.41354e+01 2.02613e-04 DD step 34893499 load imb.: force 20.5% Step Time Lambda 34893500 697870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00637e+03 1.22221e+04 2.25692e+01 5.27730e+01 -9.11148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45624e+04 -1.54250e+04 -1.25798e+05 3.15008e+04 -9.42976e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 9.72686e+01 2.00489e-04 DD step 34893999 load imb.: force 19.9% Step Time Lambda 34894000 697880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99453e+03 1.23029e+04 2.25834e+01 5.87619e+01 -9.16060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46815e+04 -1.52981e+04 -1.26207e+05 3.19544e+04 -9.42525e+04 Temperature Pressure (bar) Constr. rmsd 3.05660e+02 9.86733e+01 2.00759e-04 DD step 34894499 load imb.: force 16.6% Step Time Lambda 34894500 697890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31444e+03 1.25040e+04 2.86614e+01 7.93774e+01 -9.11397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46958e+04 -1.54713e+04 -1.25380e+05 3.13747e+04 -9.40056e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 5.13954e+01 1.99064e-04 DD step 34894999 load imb.: force 22.1% Step Time Lambda 34895000 697900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17749e+03 1.20868e+04 3.02744e+01 5.53287e+01 -9.16774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41115e+04 -1.53302e+04 -1.25769e+05 3.15068e+04 -9.42623e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 -4.48382e+01 1.90774e-04 DD step 34895499 load imb.: force 19.9% Step Time Lambda 34895500 697910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05424e+03 1.21556e+04 1.34539e+01 6.41742e+01 -9.11778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51235e+04 -1.53620e+04 -1.26376e+05 3.11351e+04 -9.52407e+04 Temperature Pressure (bar) Constr. rmsd 2.97822e+02 4.37191e+01 1.87869e-04 DD step 34895999 load imb.: force 18.4% Step Time Lambda 34896000 697920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98856e+03 1.24140e+04 2.57182e+01 6.30270e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54080e+04 -1.53050e+04 -1.26440e+05 3.11044e+04 -9.53360e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 -3.96558e+01 1.91540e-04 DD step 34896499 load imb.: force 26.6% Step Time Lambda 34896500 697930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17379e+03 1.24138e+04 2.76900e+01 6.20314e+01 -9.12857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50889e+04 -1.54354e+04 -1.26133e+05 3.13764e+04 -9.47562e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 7.87805e+00 2.00903e-04 DD step 34896999 load imb.: force 22.3% Step Time Lambda 34897000 697940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08789e+03 1.22389e+04 2.20767e+01 8.29444e+01 -9.10465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51137e+04 -1.53809e+04 -1.26109e+05 3.14980e+04 -9.46113e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 3.02474e+01 2.00389e-04 DD step 34897499 load imb.: force 22.8% Step Time Lambda 34897500 697950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08968e+03 1.20662e+04 3.18645e+01 6.64633e+01 -9.16445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43012e+04 -1.51045e+04 -1.25796e+05 3.14579e+04 -9.43381e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 -4.73139e+00 2.01462e-04 DD step 34897999 load imb.: force 18.4% Step Time Lambda 34898000 697960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20267e+03 1.21750e+04 3.64034e+01 7.54693e+01 -9.12935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46791e+04 -1.52957e+04 -1.25779e+05 3.11594e+04 -9.46194e+04 Temperature Pressure (bar) Constr. rmsd 2.98055e+02 2.98635e+01 1.97374e-04 DD step 34898499 load imb.: force 23.5% Step Time Lambda 34898500 697970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06837e+03 1.21801e+04 1.69047e+01 8.22513e+01 -9.13479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42759e+04 -1.51722e+04 -1.25448e+05 3.12850e+04 -9.41634e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 -1.05216e+02 2.04918e-04 DD step 34898999 load imb.: force 21.2% Step Time Lambda 34899000 697980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07776e+03 1.22859e+04 3.93743e+01 6.00791e+01 -9.10676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46546e+04 -1.51222e+04 -1.25381e+05 3.15307e+04 -9.38506e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 6.04444e+01 2.06329e-04 DD step 34899499 load imb.: force 18.6% Step Time Lambda 34899500 697990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87529e+03 1.22518e+04 1.66410e+01 7.19676e+01 -9.06927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40856e+04 -1.51575e+04 -1.24720e+05 3.16066e+04 -9.31135e+04 Temperature Pressure (bar) Constr. rmsd 3.02333e+02 4.71340e+01 1.86104e-04 DD step 34899999 load imb.: force 19.7% Step Time Lambda 34900000 698000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20222e+03 1.21986e+04 3.22655e+01 3.94739e+01 -9.10354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48971e+04 -1.54423e+04 -1.25902e+05 3.19742e+04 -9.39280e+04 Temperature Pressure (bar) Constr. rmsd 3.05849e+02 4.38113e+01 1.96174e-04 DD step 34900499 load imb.: force 19.4% Step Time Lambda 34900500 698010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02667e+03 1.22827e+04 1.90810e+01 6.88852e+01 -9.13675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45752e+04 -1.52900e+04 -1.25835e+05 3.19349e+04 -9.39006e+04 Temperature Pressure (bar) Constr. rmsd 3.05473e+02 -3.55718e+01 1.98431e-04 DD step 34900999 load imb.: force 20.3% Step Time Lambda 34901000 698020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07682e+03 1.20340e+04 3.56834e+01 5.39150e+01 -9.13786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41107e+04 -1.51439e+04 -1.25433e+05 3.12971e+04 -9.41357e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 3.65668e+01 1.90198e-04 DD step 34901499 load imb.: force 23.3% Step Time Lambda 34901500 698030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21652e+03 1.22265e+04 2.91484e+01 7.39191e+01 -9.10546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46333e+04 -1.54142e+04 -1.25556e+05 3.15924e+04 -9.39637e+04 Temperature Pressure (bar) Constr. rmsd 3.02196e+02 -6.96312e+01 1.94038e-04 DD step 34901999 load imb.: force 22.7% Step Time Lambda 34902000 698040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18072e+03 1.21806e+04 3.01060e+01 6.78820e+01 -9.12405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48967e+04 -1.52997e+04 -1.25978e+05 3.14682e+04 -9.45094e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 -7.71597e+01 2.08158e-04 DD step 34902499 load imb.: force 19.0% Step Time Lambda 34902500 698050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29492e+03 1.21310e+04 3.00291e+01 9.49643e+01 -9.13017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46018e+04 -1.52554e+04 -1.25608e+05 3.17072e+04 -9.39008e+04 Temperature Pressure (bar) Constr. rmsd 3.03295e+02 3.09422e+01 1.99673e-04 DD step 34902999 load imb.: force 18.8% Step Time Lambda 34903000 698060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03945e+03 1.21896e+04 3.31080e+01 7.12116e+01 -9.14429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46146e+04 -1.52610e+04 -1.25985e+05 3.13812e+04 -9.46040e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 -1.31150e+02 1.96184e-04 DD step 34903499 load imb.: force 26.4% Step Time Lambda 34903500 698070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29185e+03 1.22801e+04 1.39030e+01 5.34362e+01 -9.13804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45618e+04 -1.52486e+04 -1.25552e+05 3.13539e+04 -9.41976e+04 Temperature Pressure (bar) Constr. rmsd 2.99916e+02 3.21959e+01 1.89324e-04 DD step 34903999 load imb.: force 23.3% Step Time Lambda 34904000 698080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93382e+03 1.22241e+04 3.21942e+01 5.98705e+01 -9.08863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50776e+04 -1.52360e+04 -1.25950e+05 3.19084e+04 -9.40415e+04 Temperature Pressure (bar) Constr. rmsd 3.05220e+02 8.44905e+00 2.02464e-04 DD step 34904499 load imb.: force 19.7% Step Time Lambda 34904500 698090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01892e+03 1.21661e+04 2.57733e+01 6.93807e+01 -9.15195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46657e+04 -1.52768e+04 -1.26182e+05 3.12879e+04 -9.48940e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 1.30510e+01 2.06190e-04 DD step 34904999 load imb.: force 19.4% Step Time Lambda 34905000 698100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26679e+03 1.23899e+04 2.09072e+01 6.32340e+01 -9.13674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49729e+04 -1.53774e+04 -1.25977e+05 3.15089e+04 -9.44679e+04 Temperature Pressure (bar) Constr. rmsd 3.01398e+02 -7.06276e+01 2.05937e-04 DD step 34905499 load imb.: force 22.7% Step Time Lambda 34905500 698110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02195e+03 1.23277e+04 2.91882e+01 7.05939e+01 -9.15436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49550e+04 -1.52106e+04 -1.26260e+05 3.16848e+04 -9.45750e+04 Temperature Pressure (bar) Constr. rmsd 3.03080e+02 -1.69680e+01 1.93962e-04 DD step 34905999 load imb.: force 20.0% Step Time Lambda 34906000 698120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18175e+03 1.23210e+04 2.36487e+01 5.86586e+01 -9.11620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47133e+04 -1.51622e+04 -1.25452e+05 3.16055e+04 -9.38469e+04 Temperature Pressure (bar) Constr. rmsd 3.02322e+02 -6.27757e+01 1.93415e-04 DD step 34906499 load imb.: force 21.6% Step Time Lambda 34906500 698130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08067e+03 1.21927e+04 1.51023e+01 5.47352e+01 -9.13250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44852e+04 -1.51709e+04 -1.25638e+05 3.09571e+04 -9.46807e+04 Temperature Pressure (bar) Constr. rmsd 2.96120e+02 -1.03875e+02 1.84382e-04 DD step 34906999 load imb.: force 21.1% Step Time Lambda 34907000 698140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00119e+03 1.22754e+04 4.10533e+01 6.53409e+01 -9.14825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43272e+04 -1.51026e+04 -1.25529e+05 3.14409e+04 -9.40884e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 2.20210e+01 1.92318e-04 DD step 34907499 load imb.: force 23.0% Step Time Lambda 34907500 698150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99878e+03 1.23038e+04 1.29792e+01 5.86664e+01 -9.10655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42870e+04 -1.53861e+04 -1.25364e+05 3.10785e+04 -9.42860e+04 Temperature Pressure (bar) Constr. rmsd 2.97281e+02 -7.81533e+01 2.03470e-04 DD step 34907999 load imb.: force 24.7% Step Time Lambda 34908000 698160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05021e+03 1.22732e+04 1.87422e+01 8.10418e+01 -9.10676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50936e+04 -1.52549e+04 -1.25993e+05 3.12815e+04 -9.47113e+04 Temperature Pressure (bar) Constr. rmsd 2.99223e+02 -3.36467e+01 1.90166e-04 DD step 34908499 load imb.: force 21.6% Step Time Lambda 34908500 698170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19357e+03 1.21912e+04 1.48897e+01 6.88882e+01 -9.12547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37115e+04 -1.54253e+04 -1.24923e+05 3.11908e+04 -9.37321e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 1.56327e+01 1.89007e-04 DD step 34908999 load imb.: force 23.6% Step Time Lambda 34909000 698180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97325e+03 1.22763e+04 2.15576e+01 6.05940e+01 -9.07655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48145e+04 -1.51526e+04 -1.25401e+05 3.11308e+04 -9.42700e+04 Temperature Pressure (bar) Constr. rmsd 2.97782e+02 -9.33408e+00 1.99600e-04 DD step 34909499 load imb.: force 22.8% Step Time Lambda 34909500 698190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06713e+03 1.22248e+04 2.38241e+01 6.89787e+01 -9.10025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50048e+04 -1.53242e+04 -1.25947e+05 3.14103e+04 -9.45366e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 -9.70036e-01 1.99915e-04 DD step 34909999 load imb.: force 19.3% Step Time Lambda 34910000 698200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13699e+03 1.24952e+04 3.05395e+01 4.98575e+01 -9.09040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.53083e+04 -1.25335e+05 3.16184e+04 -9.37161e+04 Temperature Pressure (bar) Constr. rmsd 3.02446e+02 1.55499e+01 1.97065e-04 DD step 34910499 load imb.: force 16.3% Step Time Lambda 34910500 698210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09350e+03 1.22840e+04 2.52523e+01 5.72880e+01 -9.14067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44150e+04 -1.52455e+04 -1.25607e+05 3.20438e+04 -9.35634e+04 Temperature Pressure (bar) Constr. rmsd 3.06515e+02 -4.95891e+01 1.92372e-04 DD step 34910999 load imb.: force 23.0% Step Time Lambda 34911000 698220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17642e+03 1.25072e+04 2.46090e+01 6.03448e+01 -9.14057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48769e+04 -1.53402e+04 -1.25854e+05 3.11323e+04 -9.47219e+04 Temperature Pressure (bar) Constr. rmsd 2.97795e+02 -3.44251e+01 1.90376e-04 DD step 34911499 load imb.: force 18.9% Step Time Lambda 34911500 698230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08812e+03 1.23815e+04 2.33955e+01 7.22798e+01 -9.07375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45403e+04 -1.53525e+04 -1.25065e+05 3.15315e+04 -9.35336e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 9.49163e+00 1.84392e-04 DD step 34911999 load imb.: force 21.4% Step Time Lambda 34912000 698240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13566e+03 1.23956e+04 1.97260e+01 5.38821e+01 -9.09396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57533e+04 -1.54436e+04 -1.26532e+05 3.16516e+04 -9.48800e+04 Temperature Pressure (bar) Constr. rmsd 3.02763e+02 -9.35654e+00 2.01012e-04 DD step 34912499 load imb.: force 24.5% Step Time Lambda 34912500 698250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20525e+03 1.23256e+04 2.35351e+01 7.16149e+01 -9.06240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51521e+04 -1.53477e+04 -1.25498e+05 3.15882e+04 -9.39095e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 3.26587e+01 2.02980e-04 DD step 34912999 load imb.: force 20.7% Step Time Lambda 34913000 698260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09232e+03 1.24524e+04 1.38918e+01 5.48536e+01 -9.16818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51700e+04 -1.52494e+04 -1.26488e+05 3.10185e+04 -9.54692e+04 Temperature Pressure (bar) Constr. rmsd 2.96707e+02 4.22336e+01 2.11580e-04 DD step 34913499 load imb.: force 19.9% Step Time Lambda 34913500 698270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02731e+03 1.24751e+04 3.00875e+01 5.17578e+01 -9.06774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47965e+04 -1.52480e+04 -1.25138e+05 3.12864e+04 -9.38513e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 1.10303e+01 2.00618e-04 DD step 34913999 load imb.: force 19.3% Step Time Lambda 34914000 698280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95347e+03 1.23291e+04 3.22535e+01 4.56434e+01 -9.12702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49435e+04 -1.53040e+04 -1.26157e+05 3.10682e+04 -9.50890e+04 Temperature Pressure (bar) Constr. rmsd 2.97183e+02 -6.68671e+01 1.97273e-04 DD step 34914499 load imb.: force 25.6% Step Time Lambda 34914500 698290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10938e+03 1.24588e+04 3.13458e+01 6.24486e+01 -9.10419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56828e+04 -1.53698e+04 -1.26433e+05 3.10724e+04 -9.53602e+04 Temperature Pressure (bar) Constr. rmsd 2.97223e+02 -5.42283e+01 1.85664e-04 DD step 34914999 load imb.: force 22.0% Step Time Lambda 34915000 698300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03926e+03 1.21000e+04 2.05420e+01 6.71119e+01 -9.07797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50852e+04 -1.52374e+04 -1.25875e+05 3.10673e+04 -9.48080e+04 Temperature Pressure (bar) Constr. rmsd 2.97174e+02 1.15672e+01 1.92201e-04 DD step 34915499 load imb.: force 19.5% Step Time Lambda 34915500 698310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08128e+03 1.21875e+04 2.64560e+01 4.50703e+01 -9.13658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47329e+04 -1.53085e+04 -1.26067e+05 3.13501e+04 -9.47168e+04 Temperature Pressure (bar) Constr. rmsd 2.99879e+02 1.62061e+01 2.00147e-04 DD step 34915999 load imb.: force 17.2% Step Time Lambda 34916000 698320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09567e+03 1.23676e+04 3.85624e+01 5.70198e+01 -9.12313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47335e+04 -1.53195e+04 -1.25726e+05 3.18323e+04 -9.38932e+04 Temperature Pressure (bar) Constr. rmsd 3.04491e+02 1.19168e+02 2.00945e-04 DD step 34916499 load imb.: force 19.6% Step Time Lambda 34916500 698330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17931e+03 1.22643e+04 2.42222e+01 5.68649e+01 -9.10261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55193e+04 -1.53409e+04 -1.26362e+05 3.13372e+04 -9.50244e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 -5.50042e+01 1.90393e-04 DD step 34916999 load imb.: force 20.2% Step Time Lambda 34917000 698340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10645e+03 1.23256e+04 3.14365e+01 8.15174e+01 -9.11284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50184e+04 -1.53438e+04 -1.25946e+05 3.15201e+04 -9.44256e+04 Temperature Pressure (bar) Constr. rmsd 3.01505e+02 -1.83256e+01 1.86914e-04 DD step 34917499 load imb.: force 21.3% Step Time Lambda 34917500 698350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13012e+03 1.21755e+04 3.55908e+01 7.43574e+01 -9.11134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42759e+04 -1.51789e+04 -1.25153e+05 3.11118e+04 -9.40409e+04 Temperature Pressure (bar) Constr. rmsd 2.97599e+02 -2.47394e+01 1.92305e-04 DD step 34917999 load imb.: force 24.5% Step Time Lambda 34918000 698360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22024e+03 1.22392e+04 3.06909e+01 6.95090e+01 -9.12123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46835e+04 -1.52954e+04 -1.25632e+05 3.14601e+04 -9.41715e+04 Temperature Pressure (bar) Constr. rmsd 3.00931e+02 1.05930e+02 1.99046e-04 DD step 34918499 load imb.: force 20.5% Step Time Lambda 34918500 698370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90719e+03 1.23786e+04 3.62424e+01 7.70838e+01 -9.12649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50534e+04 -1.51748e+04 -1.26094e+05 3.10945e+04 -9.49994e+04 Temperature Pressure (bar) Constr. rmsd 2.97434e+02 -9.41069e+01 1.82572e-04 DD step 34918999 load imb.: force 24.9% Step Time Lambda 34919000 698380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11632e+03 1.22076e+04 3.57978e+01 6.78575e+01 -9.16181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46163e+04 -1.53120e+04 -1.26119e+05 3.17908e+04 -9.43280e+04 Temperature Pressure (bar) Constr. rmsd 3.04094e+02 8.44922e+01 1.92033e-04 DD step 34919499 load imb.: force 19.4% Step Time Lambda 34919500 698390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20462e+03 1.23537e+04 4.58442e+01 6.01020e+01 -9.09250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52719e+04 -1.54544e+04 -1.25987e+05 3.09652e+04 -9.50219e+04 Temperature Pressure (bar) Constr. rmsd 2.96197e+02 2.67193e+00 1.95712e-04 DD step 34919999 load imb.: force 23.5% Step Time Lambda 34920000 698400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07434e+03 1.23015e+04 1.91292e+01 8.27223e+01 -9.13561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44313e+04 -1.52378e+04 -1.25547e+05 3.18302e+04 -9.37172e+04 Temperature Pressure (bar) Constr. rmsd 3.04472e+02 2.61301e+01 2.01760e-04 DD step 34920499 load imb.: force 21.2% Step Time Lambda 34920500 698410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01223e+03 1.20751e+04 2.86787e+01 7.17298e+01 -9.08648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45517e+04 -1.51336e+04 -1.25362e+05 3.13442e+04 -9.40182e+04 Temperature Pressure (bar) Constr. rmsd 2.99822e+02 8.26544e-01 2.01286e-04 DD step 34920999 load imb.: force 19.1% Step Time Lambda 34921000 698420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06137e+03 1.22019e+04 3.12386e+01 6.98349e+01 -9.15371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47691e+04 -1.51830e+04 -1.26125e+05 3.15646e+04 -9.45602e+04 Temperature Pressure (bar) Constr. rmsd 3.01931e+02 -4.19487e+00 1.97116e-04 DD step 34921499 load imb.: force 23.2% Step Time Lambda 34921500 698430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96739e+03 1.22739e+04 3.92192e+01 5.14984e+01 -9.10650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56199e+04 -1.54276e+04 -1.26780e+05 3.09363e+04 -9.58441e+04 Temperature Pressure (bar) Constr. rmsd 2.95921e+02 6.71326e+01 2.17140e-04 DD step 34921999 load imb.: force 24.2% Step Time Lambda 34922000 698440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91400e+03 1.24172e+04 4.57698e+01 5.46344e+01 -9.10105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51410e+04 -1.52760e+04 -1.25996e+05 3.15811e+04 -9.44148e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 -5.90861e+01 1.96856e-04 DD step 34922499 load imb.: force 17.4% Step Time Lambda 34922500 698450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19619e+03 1.22503e+04 1.88399e+01 7.28702e+01 -9.12376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50857e+04 -1.53293e+04 -1.26114e+05 3.16217e+04 -9.44926e+04 Temperature Pressure (bar) Constr. rmsd 3.02477e+02 8.08445e+01 1.98287e-04 DD step 34922999 load imb.: force 17.7% Step Time Lambda 34923000 698460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93922e+03 1.24189e+04 4.01902e+01 6.66766e+01 -9.11918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48594e+04 -1.53308e+04 -1.25917e+05 3.14657e+04 -9.44512e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 -3.80921e-01 1.87272e-04 DD step 34923499 load imb.: force 20.2% Step Time Lambda 34923500 698470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97858e+03 1.23762e+04 1.81688e+01 5.92758e+01 -9.10189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49666e+04 -1.52342e+04 -1.25787e+05 3.10514e+04 -9.47361e+04 Temperature Pressure (bar) Constr. rmsd 2.97022e+02 -4.11041e+01 1.94976e-04 DD step 34923999 load imb.: force 20.1% Step Time Lambda 34924000 698480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99200e+03 1.22082e+04 1.99926e+01 6.76952e+01 -9.09609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57652e+04 -1.53737e+04 -1.26812e+05 3.15419e+04 -9.52699e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 8.34472e+01 1.99553e-04 DD step 34924499 load imb.: force 22.0% Step Time Lambda 34924500 698490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99108e+03 1.22954e+04 2.30112e+01 5.27319e+01 -9.15923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53837e+04 -1.52464e+04 -1.26860e+05 3.16189e+04 -9.52413e+04 Temperature Pressure (bar) Constr. rmsd 3.02450e+02 2.37236e+01 1.95577e-04 DD step 34924999 load imb.: force 21.0% Step Time Lambda 34925000 698500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07002e+03 1.21820e+04 3.67370e+01 5.22949e+01 -9.12009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45756e+04 -1.52262e+04 -1.25662e+05 3.13314e+04 -9.43302e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 -1.53677e+01 1.86248e-04 DD step 34925499 load imb.: force 18.1% Step Time Lambda 34925500 698510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26809e+03 1.20345e+04 1.90312e+01 6.68628e+01 -9.14361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43386e+04 -1.52080e+04 -1.25594e+05 3.16968e+04 -9.38974e+04 Temperature Pressure (bar) Constr. rmsd 3.03196e+02 -4.80711e+01 1.91834e-04 DD step 34925999 load imb.: force 18.7% Step Time Lambda 34926000 698520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12621e+03 1.22464e+04 2.67812e+01 5.03337e+01 -9.10749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42998e+04 -1.53451e+04 -1.25270e+05 3.16120e+04 -9.36581e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 2.15506e+01 2.05479e-04 DD step 34926499 load imb.: force 20.9% Step Time Lambda 34926500 698530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00289e+03 1.21245e+04 2.43843e+01 7.93594e+01 -9.16004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46831e+04 -1.52576e+04 -1.26310e+05 3.11465e+04 -9.51635e+04 Temperature Pressure (bar) Constr. rmsd 2.97931e+02 5.37613e+01 1.88871e-04 DD step 34926999 load imb.: force 18.0% Step Time Lambda 34927000 698540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95474e+03 1.21389e+04 4.86607e+01 6.39014e+01 -9.13140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48966e+04 -1.51841e+04 -1.26189e+05 3.11840e+04 -9.50045e+04 Temperature Pressure (bar) Constr. rmsd 2.98290e+02 -3.33723e+01 1.81547e-04 DD step 34927499 load imb.: force 23.2% Step Time Lambda 34927500 698550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35001e+03 1.21707e+04 4.06228e+01 8.08705e+01 -9.12631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43242e+04 -1.53338e+04 -1.25279e+05 3.19240e+04 -9.33550e+04 Temperature Pressure (bar) Constr. rmsd 3.05368e+02 -7.09005e-01 1.98577e-04 DD step 34927999 load imb.: force 21.2% Step Time Lambda 34928000 698560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12903e+03 1.23273e+04 4.09242e+01 6.04587e+01 -9.13192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49361e+04 -1.53105e+04 -1.26008e+05 3.04949e+04 -9.55133e+04 Temperature Pressure (bar) Constr. rmsd 2.91698e+02 1.07764e+01 1.83349e-04 DD step 34928499 load imb.: force 21.8% Step Time Lambda 34928500 698570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12166e+03 1.22362e+04 5.46416e+01 5.17468e+01 -9.17310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45811e+04 -1.53439e+04 -1.26192e+05 3.14459e+04 -9.47459e+04 Temperature Pressure (bar) Constr. rmsd 3.00795e+02 3.83764e+01 2.03639e-04 DD step 34928999 load imb.: force 17.1% Step Time Lambda 34929000 698580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08388e+03 1.22979e+04 3.58682e+01 4.80668e+01 -9.16596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49829e+04 -1.54104e+04 -1.26587e+05 3.13434e+04 -9.52438e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 1.54770e+01 1.88678e-04 DD step 34929499 load imb.: force 18.8% Step Time Lambda 34929500 698590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98808e+03 1.21449e+04 2.25237e+01 7.48990e+01 -9.10399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44433e+04 -1.51662e+04 -1.25419e+05 3.16139e+04 -9.38051e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 -4.90506e+01 1.98756e-04 DD step 34929999 load imb.: force 22.9% Step Time Lambda 34930000 698600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06631e+03 1.21289e+04 3.06812e+01 5.01447e+01 -9.17496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48949e+04 -1.51943e+04 -1.26563e+05 3.10094e+04 -9.55533e+04 Temperature Pressure (bar) Constr. rmsd 2.96620e+02 1.67626e+01 1.89991e-04 DD step 34930499 load imb.: force 20.6% Step Time Lambda 34930500 698610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29110e+03 1.20803e+04 2.13539e+01 6.37241e+01 -9.07336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44733e+04 -1.52583e+04 -1.25009e+05 3.11962e+04 -9.38126e+04 Temperature Pressure (bar) Constr. rmsd 2.98407e+02 6.13040e+01 1.94805e-04 DD step 34930999 load imb.: force 19.8% Step Time Lambda 34931000 698620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26059e+03 1.21855e+04 3.70592e+01 5.03370e+01 -9.14866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44488e+04 -1.52252e+04 -1.25627e+05 3.14350e+04 -9.41921e+04 Temperature Pressure (bar) Constr. rmsd 3.00691e+02 4.98041e+01 2.03469e-04 DD step 34931499 load imb.: force 23.2% Step Time Lambda 34931500 698630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04169e+03 1.20153e+04 4.32934e+01 7.54912e+01 -9.08408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45787e+04 -1.52259e+04 -1.25470e+05 3.17159e+04 -9.37538e+04 Temperature Pressure (bar) Constr. rmsd 3.03378e+02 2.19702e+01 2.00981e-04 DD step 34931999 load imb.: force 19.1% Step Time Lambda 34932000 698640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10092e+03 1.21564e+04 3.54871e+01 4.66457e+01 -9.13260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43925e+04 -1.51932e+04 -1.25572e+05 3.09585e+04 -9.46137e+04 Temperature Pressure (bar) Constr. rmsd 2.96133e+02 -1.02794e+02 1.91961e-04 DD step 34932499 load imb.: force 20.0% Step Time Lambda 34932500 698650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08131e+03 1.21906e+04 3.06542e+01 4.67758e+01 -9.14236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47081e+04 -1.51967e+04 -1.25979e+05 3.16221e+04 -9.43570e+04 Temperature Pressure (bar) Constr. rmsd 3.02480e+02 -8.99801e+01 1.95132e-04 DD step 34932999 load imb.: force 25.3% Step Time Lambda 34933000 698660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16337e+03 1.21672e+04 3.12534e+01 6.18790e+01 -9.16580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48908e+04 -1.53864e+04 -1.26512e+05 3.10556e+04 -9.54560e+04 Temperature Pressure (bar) Constr. rmsd 2.97062e+02 -8.34460e+01 1.84734e-04 DD step 34933499 load imb.: force 19.3% Step Time Lambda 34933500 698670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10111e+03 1.22853e+04 2.87242e+01 4.72701e+01 -9.11194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46261e+04 -1.53557e+04 -1.25639e+05 3.16627e+04 -9.39761e+04 Temperature Pressure (bar) Constr. rmsd 3.02869e+02 -6.38900e+00 1.93859e-04 DD step 34933999 load imb.: force 20.7% Step Time Lambda 34934000 698680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05195e+03 1.22126e+04 2.54324e+01 8.20879e+01 -9.16435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48104e+04 -1.52718e+04 -1.26354e+05 3.16856e+04 -9.46681e+04 Temperature Pressure (bar) Constr. rmsd 3.03088e+02 1.15875e+01 1.93516e-04 DD step 34934499 load imb.: force 20.0% Step Time Lambda 34934500 698690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09096e+03 1.22051e+04 3.23870e+01 5.61057e+01 -9.14028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49971e+04 -1.52718e+04 -1.26287e+05 3.12925e+04 -9.49948e+04 Temperature Pressure (bar) Constr. rmsd 2.99328e+02 -5.82838e+01 1.88156e-04 DD step 34934999 load imb.: force 19.9% Step Time Lambda 34935000 698700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93710e+03 1.22896e+04 3.08834e+01 5.90006e+01 -9.12360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53483e+04 -1.52477e+04 -1.26515e+05 3.09395e+04 -9.55758e+04 Temperature Pressure (bar) Constr. rmsd 2.95952e+02 -2.56629e+01 1.90482e-04 DD step 34935499 load imb.: force 18.0% Step Time Lambda 34935500 698710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86002e+03 1.23714e+04 3.12356e+01 6.38502e+01 -9.11096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48874e+04 -1.52279e+04 -1.25898e+05 3.14572e+04 -9.44412e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 -2.74027e+01 2.07606e-04 DD step 34935999 load imb.: force 22.2% Step Time Lambda 34936000 698720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22677e+03 1.23697e+04 5.28369e+01 5.99519e+01 -9.13062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49945e+04 -1.53358e+04 -1.25927e+05 3.10529e+04 -9.48744e+04 Temperature Pressure (bar) Constr. rmsd 2.97036e+02 4.68393e+01 1.95002e-04 DD step 34936499 load imb.: force 19.5% Step Time Lambda 34936500 698730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26477e+03 1.20448e+04 3.71762e+01 7.22242e+01 -9.12891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48931e+04 -1.52830e+04 -1.26046e+05 3.13971e+04 -9.46493e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 3.37647e+01 1.97938e-04 DD step 34936999 load imb.: force 18.8% Step Time Lambda 34937000 698740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08972e+03 1.22304e+04 1.99059e+01 5.47045e+01 -9.12230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50952e+04 -1.52427e+04 -1.26166e+05 3.13958e+04 -9.47704e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 -7.69758e+01 1.98524e-04 DD step 34937499 load imb.: force 17.5% Step Time Lambda 34937500 698750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00566e+03 1.21395e+04 2.52498e+01 6.57322e+01 -9.17708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46551e+04 -1.51820e+04 -1.26372e+05 3.08724e+04 -9.54994e+04 Temperature Pressure (bar) Constr. rmsd 2.95309e+02 1.40281e+00 1.92699e-04 DD step 34937999 load imb.: force 21.1% Step Time Lambda 34938000 698760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99909e+03 1.21664e+04 3.29453e+01 5.11692e+01 -9.09251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44113e+04 -1.52952e+04 -1.25382e+05 3.12937e+04 -9.40883e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 -2.85118e+01 2.01051e-04 DD step 34938499 load imb.: force 19.8% Step Time Lambda 34938500 698770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08748e+03 1.20449e+04 3.41078e+01 5.15017e+01 -9.13216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39425e+04 -1.51835e+04 -1.25230e+05 3.10562e+04 -9.41734e+04 Temperature Pressure (bar) Constr. rmsd 2.97068e+02 9.45564e+00 2.01513e-04 DD step 34938999 load imb.: force 17.8% Step Time Lambda 34939000 698780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06369e+03 1.22949e+04 1.34216e+01 8.01128e+01 -9.13128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49858e+04 -1.53659e+04 -1.26212e+05 3.14634e+04 -9.47491e+04 Temperature Pressure (bar) Constr. rmsd 3.00962e+02 3.77724e+01 1.99247e-04 DD step 34939499 load imb.: force 23.4% Step Time Lambda 34939500 698790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96449e+03 1.22156e+04 3.49526e+01 6.08414e+01 -9.12033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45719e+04 -1.53078e+04 -1.25807e+05 3.14828e+04 -9.43242e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 -9.99028e+00 1.89969e-04 DD step 34939999 load imb.: force 23.7% Step Time Lambda 34940000 698800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31933e+03 1.24866e+04 2.81228e+01 6.06280e+01 -9.15852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49416e+04 -1.55325e+04 -1.26165e+05 3.11874e+04 -9.49772e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 -1.12358e+02 1.96739e-04 DD step 34940499 load imb.: force 21.6% Step Time Lambda 34940500 698810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22754e+03 1.22560e+04 1.97836e+01 5.64117e+01 -9.09612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48532e+04 -1.53795e+04 -1.25634e+05 3.11372e+04 -9.44970e+04 Temperature Pressure (bar) Constr. rmsd 2.97842e+02 3.67246e+01 1.88751e-04 DD step 34940999 load imb.: force 19.1% Step Time Lambda 34941000 698820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16426e+03 1.23556e+04 2.68346e+01 5.29566e+01 -9.09780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52382e+04 -1.55217e+04 -1.26138e+05 3.14906e+04 -9.46476e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 -6.20527e+01 1.98021e-04 DD step 34941499 load imb.: force 22.2% Step Time Lambda 34941500 698830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29294e+03 1.22586e+04 2.06793e+01 5.72817e+01 -9.11897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52597e+04 -1.53488e+04 -1.26169e+05 3.15748e+04 -9.45938e+04 Temperature Pressure (bar) Constr. rmsd 3.02029e+02 5.77021e+00 1.98127e-04 DD step 34941999 load imb.: force 19.9% Step Time Lambda 34942000 698840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94439e+03 1.22077e+04 1.87949e+01 5.76332e+01 -9.13870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41770e+04 -1.51907e+04 -1.25526e+05 3.14621e+04 -9.40641e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 -7.26113e+01 1.99792e-04 DD step 34942499 load imb.: force 21.1% Step Time Lambda 34942500 698850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73622e+03 1.23445e+04 3.85363e+01 5.12135e+01 -9.12969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50901e+04 -1.53358e+04 -1.26552e+05 3.17518e+04 -9.48006e+04 Temperature Pressure (bar) Constr. rmsd 3.03721e+02 3.67424e+01 2.00083e-04 DD step 34942999 load imb.: force 19.5% Step Time Lambda 34943000 698860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08147e+03 1.21354e+04 1.47891e+01 8.92531e+01 -9.10844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47674e+04 -1.52958e+04 -1.25827e+05 3.17670e+04 -9.40596e+04 Temperature Pressure (bar) Constr. rmsd 3.03867e+02 1.10727e+01 2.03422e-04 DD step 34943499 load imb.: force 23.4% Step Time Lambda 34943500 698870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11141e+03 1.20921e+04 1.99922e+01 5.37191e+01 -9.15419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43182e+04 -1.51676e+04 -1.25750e+05 3.19359e+04 -9.38145e+04 Temperature Pressure (bar) Constr. rmsd 3.05482e+02 -6.22177e+00 2.11761e-04 DD step 34943999 load imb.: force 20.9% Step Time Lambda 34944000 698880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99310e+03 1.21761e+04 1.86929e+01 6.47552e+01 -9.09039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45944e+04 -1.52882e+04 -1.25534e+05 3.12213e+04 -9.43126e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 -2.30489e+01 1.97074e-04 DD step 34944499 load imb.: force 21.6% Step Time Lambda 34944500 698890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14380e+03 1.22269e+04 4.01034e+01 5.04639e+01 -9.15260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42833e+04 -1.51890e+04 -1.25537e+05 3.16550e+04 -9.38821e+04 Temperature Pressure (bar) Constr. rmsd 3.02796e+02 9.70227e+00 1.90339e-04 DD step 34944999 load imb.: force 19.5% Step Time Lambda 34945000 698900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17671e+03 1.20338e+04 3.28896e+01 6.81492e+01 -9.09816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46260e+04 -1.52904e+04 -1.25587e+05 3.16527e+04 -9.39339e+04 Temperature Pressure (bar) Constr. rmsd 3.02773e+02 8.15081e+01 1.88824e-04 DD step 34945499 load imb.: force 23.3% Step Time Lambda 34945500 698910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94588e+03 1.21595e+04 2.76439e+01 5.20116e+01 -9.08510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44371e+04 -1.53236e+04 -1.25427e+05 3.13701e+04 -9.40566e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 -7.82316e+01 1.89497e-04 DD step 34945999 load imb.: force 20.8% Step Time Lambda 34946000 698920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01901e+03 1.22700e+04 3.01110e+01 4.80899e+01 -9.05396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51255e+04 -1.52325e+04 -1.25530e+05 3.14475e+04 -9.40828e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 4.05383e+01 1.93018e-04 DD step 34946499 load imb.: force 18.8% Step Time Lambda 34946500 698930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94788e+03 1.23612e+04 2.02618e+01 6.39045e+01 -9.05379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56007e+04 -1.53338e+04 -1.26079e+05 3.14621e+04 -9.46170e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 -1.39654e+01 1.93970e-04 DD step 34946999 load imb.: force 17.0% Step Time Lambda 34947000 698940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06764e+03 1.20824e+04 2.14063e+01 9.56051e+01 -9.14180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46235e+04 -1.52084e+04 -1.25983e+05 3.07389e+04 -9.52439e+04 Temperature Pressure (bar) Constr. rmsd 2.94033e+02 -1.14800e+01 1.83535e-04 DD step 34947499 load imb.: force 19.2% Step Time Lambda 34947500 698950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07719e+03 1.21460e+04 2.14508e+01 5.29802e+01 -9.11575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43810e+04 -1.52502e+04 -1.25491e+05 3.16094e+04 -9.38817e+04 Temperature Pressure (bar) Constr. rmsd 3.02360e+02 -1.84981e+01 2.06054e-04 DD step 34947999 load imb.: force 17.5% Step Time Lambda 34948000 698960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06602e+03 1.22560e+04 3.58457e+01 6.49737e+01 -9.12316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44421e+04 -1.51424e+04 -1.25393e+05 3.18722e+04 -9.35211e+04 Temperature Pressure (bar) Constr. rmsd 3.04873e+02 -6.58909e+01 2.03466e-04 DD step 34948499 load imb.: force 20.8% Step Time Lambda 34948500 698970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99496e+03 1.22221e+04 3.05242e+01 4.91907e+01 -9.12739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40809e+04 -1.53123e+04 -1.25370e+05 3.09698e+04 -9.44005e+04 Temperature Pressure (bar) Constr. rmsd 2.96241e+02 -1.02472e+02 2.01053e-04 DD step 34948999 load imb.: force 21.8% Step Time Lambda 34949000 698980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87405e+03 1.23123e+04 2.87173e+01 6.19981e+01 -9.07860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49933e+04 -1.53740e+04 -1.25876e+05 3.10690e+04 -9.48072e+04 Temperature Pressure (bar) Constr. rmsd 2.97190e+02 -1.29431e+01 1.92124e-04 DD step 34949499 load imb.: force 20.2% Step Time Lambda 34949500 698990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12145e+03 1.22046e+04 3.85393e+01 6.02174e+01 -9.16330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46100e+04 -1.52662e+04 -1.26084e+05 3.09518e+04 -9.51326e+04 Temperature Pressure (bar) Constr. rmsd 2.96069e+02 1.02441e+02 2.01504e-04 DD step 34949999 load imb.: force 20.1% Step Time Lambda 34950000 699000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99867e+03 1.20924e+04 3.06837e+01 9.11786e+01 -9.11874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44170e+04 -1.52172e+04 -1.25609e+05 3.11109e+04 -9.44978e+04 Temperature Pressure (bar) Constr. rmsd 2.97591e+02 -2.19598e+00 2.00919e-04 DD step 34950499 load imb.: force 18.9% Step Time Lambda 34950500 699010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11125e+03 1.22714e+04 2.66425e+01 7.68303e+01 -9.13309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49409e+04 -1.52550e+04 -1.26041e+05 3.12117e+04 -9.48290e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 3.55803e+00 1.95701e-04 DD step 34950999 load imb.: force 18.3% Step Time Lambda 34951000 699020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83893e+03 1.21194e+04 2.38902e+01 5.07978e+01 -9.11274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48410e+04 -1.51892e+04 -1.26125e+05 3.11580e+04 -9.49666e+04 Temperature Pressure (bar) Constr. rmsd 2.98042e+02 9.88755e+01 1.91841e-04 DD step 34951499 load imb.: force 20.6% Step Time Lambda 34951500 699030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12187e+03 1.24232e+04 3.06385e+01 5.94660e+01 -9.12550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48459e+04 -1.54126e+04 -1.25878e+05 3.19388e+04 -9.39396e+04 Temperature Pressure (bar) Constr. rmsd 3.05511e+02 1.00319e+02 2.01612e-04 DD step 34951999 load imb.: force 23.5% Step Time Lambda 34952000 699040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05496e+03 1.22192e+04 1.39683e+01 5.54731e+01 -9.06271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43192e+04 -1.52263e+04 -1.24829e+05 3.14728e+04 -9.33562e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 -2.78397e+01 1.88413e-04 DD step 34952499 load imb.: force 20.7% Step Time Lambda 34952500 699050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16975e+03 1.22143e+04 4.20658e+01 5.67098e+01 -9.14472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46764e+04 -1.54043e+04 -1.26045e+05 3.18231e+04 -9.42219e+04 Temperature Pressure (bar) Constr. rmsd 3.04403e+02 -2.78906e+01 1.98350e-04 DD step 34952999 load imb.: force 20.7% Step Time Lambda 34953000 699060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95027e+03 1.22328e+04 2.72968e+01 6.00102e+01 -9.18027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45946e+04 -1.51507e+04 -1.26278e+05 3.13020e+04 -9.49756e+04 Temperature Pressure (bar) Constr. rmsd 2.99419e+02 1.34933e+01 2.06474e-04 DD step 34953499 load imb.: force 22.4% Step Time Lambda 34953500 699070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98210e+03 1.22815e+04 2.60270e+01 6.42272e+01 -9.11174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48808e+04 -1.52034e+04 -1.25848e+05 3.17870e+04 -9.40608e+04 Temperature Pressure (bar) Constr. rmsd 3.04059e+02 5.53388e+01 2.01265e-04 DD step 34953999 load imb.: force 21.5% Step Time Lambda 34954000 699080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11994e+03 1.21757e+04 3.98745e+01 5.31995e+01 -9.12721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44520e+04 -1.51853e+04 -1.25521e+05 3.12074e+04 -9.43133e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 9.20071e+01 1.99004e-04 DD step 34954499 load imb.: force 20.6% Step Time Lambda 34954500 699090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18279e+03 1.24112e+04 1.81420e+01 4.42188e+01 -9.10633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47983e+04 -1.53754e+04 -1.25581e+05 3.15437e+04 -9.40368e+04 Temperature Pressure (bar) Constr. rmsd 3.01731e+02 -7.65349e+01 1.98025e-04 DD step 34954999 load imb.: force 19.6% Step Time Lambda 34955000 699100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05968e+03 1.22065e+04 3.25532e+01 5.32290e+01 -9.08874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48148e+04 -1.51632e+04 -1.25513e+05 3.10855e+04 -9.44279e+04 Temperature Pressure (bar) Constr. rmsd 2.97348e+02 3.76086e+01 1.82537e-04 DD step 34955499 load imb.: force 17.1% Step Time Lambda 34955500 699110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95671e+03 1.23934e+04 3.33378e+01 5.73511e+01 -9.09365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53685e+04 -1.53574e+04 -1.26222e+05 3.21479e+04 -9.40737e+04 Temperature Pressure (bar) Constr. rmsd 3.07511e+02 1.52750e+01 2.01173e-04 DD step 34955999 load imb.: force 18.2% Step Time Lambda 34956000 699120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10809e+03 1.24413e+04 2.47245e+01 4.73925e+01 -9.12130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46178e+04 -1.54021e+04 -1.25611e+05 3.14130e+04 -9.41984e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 -4.14714e+01 1.98549e-04 DD step 34956499 load imb.: force 20.4% Step Time Lambda 34956500 699130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93912e+03 1.21538e+04 3.48301e+01 6.47495e+01 -9.08735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47203e+04 -1.51820e+04 -1.25583e+05 3.13425e+04 -9.42408e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 1.26721e+02 1.97044e-04 DD step 34956999 load imb.: force 19.7% Step Time Lambda 34957000 699140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14231e+03 1.24142e+04 2.66747e+01 6.91015e+01 -9.12675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55030e+04 -1.55111e+04 -1.26629e+05 3.08313e+04 -9.57981e+04 Temperature Pressure (bar) Constr. rmsd 2.94916e+02 4.06655e+01 1.88531e-04 DD step 34957499 load imb.: force 24.8% Step Time Lambda 34957500 699150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04309e+03 1.22677e+04 4.56332e+01 5.93358e+01 -9.07212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50505e+04 -1.52544e+04 -1.25610e+05 3.14285e+04 -9.41820e+04 Temperature Pressure (bar) Constr. rmsd 3.00628e+02 4.51610e+01 1.97482e-04 DD step 34957999 load imb.: force 21.3% Step Time Lambda 34958000 699160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00958e+03 1.22758e+04 3.75488e+01 7.08870e+01 -9.13094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55104e+04 -1.53128e+04 -1.26739e+05 3.13233e+04 -9.54155e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 5.58995e+00 2.02407e-04 DD step 34958499 load imb.: force 22.4% Step Time Lambda 34958500 699170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89788e+03 1.25234e+04 3.48883e+01 4.37952e+01 -9.09811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54627e+04 -1.54247e+04 -1.26368e+05 3.20000e+04 -9.43685e+04 Temperature Pressure (bar) Constr. rmsd 3.06096e+02 -8.90196e+01 2.02600e-04 DD step 34958999 load imb.: force 21.4% Step Time Lambda 34959000 699180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22781e+03 1.21308e+04 2.05001e+01 8.01516e+01 -9.16245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43719e+04 -1.52201e+04 -1.25757e+05 3.15908e+04 -9.41663e+04 Temperature Pressure (bar) Constr. rmsd 3.02182e+02 -9.57094e+00 1.98159e-04 DD step 34959499 load imb.: force 22.3% Step Time Lambda 34959500 699190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83880e+03 1.22638e+04 2.40920e+01 4.72217e+01 -9.07642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47843e+04 -1.51406e+04 -1.25515e+05 3.12177e+04 -9.42975e+04 Temperature Pressure (bar) Constr. rmsd 2.98612e+02 -1.43427e+02 1.88189e-04 DD step 34959999 load imb.: force 17.8% Step Time Lambda 34960000 699200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97555e+03 1.22551e+04 2.98351e+01 5.63916e+01 -9.15345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46395e+04 -1.51534e+04 -1.26011e+05 3.15803e+04 -9.44302e+04 Temperature Pressure (bar) Constr. rmsd 3.02081e+02 -4.37471e+01 2.04709e-04 DD step 34960499 load imb.: force 19.4% Step Time Lambda 34960500 699210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88413e+03 1.22620e+04 4.11338e+01 4.88348e+01 -9.07489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49662e+04 -1.51996e+04 -1.25679e+05 3.17221e+04 -9.39565e+04 Temperature Pressure (bar) Constr. rmsd 3.03437e+02 -2.78565e+01 1.91346e-04 DD step 34960999 load imb.: force 20.5% Step Time Lambda 34961000 699220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97546e+03 1.23402e+04 3.47831e+01 6.09013e+01 -9.15769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43125e+04 -1.52529e+04 -1.25731e+05 3.18168e+04 -9.39142e+04 Temperature Pressure (bar) Constr. rmsd 3.04343e+02 1.13893e+01 1.92826e-04 DD step 34961499 load imb.: force 20.4% Step Time Lambda 34961500 699230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23108e+03 1.22479e+04 3.81729e+01 7.33412e+01 -9.08934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53205e+04 -1.53556e+04 -1.25979e+05 3.15450e+04 -9.44341e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 -1.19924e+02 1.87047e-04 DD step 34961999 load imb.: force 20.9% Step Time Lambda 34962000 699240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05961e+03 1.20479e+04 2.56353e+01 5.65134e+01 -9.12593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45506e+04 -1.51967e+04 -1.25817e+05 3.17895e+04 -9.40274e+04 Temperature Pressure (bar) Constr. rmsd 3.04082e+02 -4.84341e+01 1.97029e-04 DD step 34962499 load imb.: force 19.1% Step Time Lambda 34962500 699250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89187e+03 1.23290e+04 3.60968e+01 5.90674e+01 -9.10669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50398e+04 -1.52625e+04 -1.26053e+05 3.14051e+04 -9.46481e+04 Temperature Pressure (bar) Constr. rmsd 3.00405e+02 8.30489e+01 2.04033e-04 DD step 34962999 load imb.: force 17.9% Step Time Lambda 34963000 699260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78453e+03 1.23695e+04 4.39212e+01 6.15327e+01 -9.09554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50292e+04 -1.51924e+04 -1.25917e+05 3.14573e+04 -9.44601e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 -4.51701e+00 2.00154e-04 DD step 34963499 load imb.: force 19.4% Step Time Lambda 34963500 699270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82977e+03 1.22907e+04 2.46313e+01 9.04660e+01 -9.15365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48108e+04 -1.50778e+04 -1.26189e+05 3.14357e+04 -9.47538e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 1.02314e+01 2.03907e-04 DD step 34963999 load imb.: force 22.2% Step Time Lambda 34964000 699280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18731e+03 1.22414e+04 2.69291e+01 6.80544e+01 -9.13189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48144e+04 -1.52458e+04 -1.25855e+05 3.09203e+04 -9.49351e+04 Temperature Pressure (bar) Constr. rmsd 2.95768e+02 8.24193e+01 1.93500e-04 DD step 34964499 load imb.: force 22.1% Step Time Lambda 34964500 699290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93584e+03 1.25682e+04 2.43776e+01 6.23791e+01 -9.00063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58276e+04 -1.53795e+04 -1.25623e+05 3.13110e+04 -9.43116e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 2.18669e+01 1.93527e-04 DD step 34964999 load imb.: force 20.5% Step Time Lambda 34965000 699300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03830e+03 1.21830e+04 3.78728e+01 6.34934e+01 -9.15025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40701e+04 -1.51056e+04 -1.25355e+05 3.13339e+04 -9.40215e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 -9.85941e+01 1.97492e-04 DD step 34965499 load imb.: force 21.3% Step Time Lambda 34965500 699310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91805e+03 1.23068e+04 2.56956e+01 7.01916e+01 -9.04605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51322e+04 -1.52239e+04 -1.25496e+05 3.14514e+04 -9.40444e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 1.11956e+02 2.01165e-04 DD step 34965999 load imb.: force 24.0% Step Time Lambda 34966000 699320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13057e+03 1.22370e+04 2.30366e+01 6.98371e+01 -9.09913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55425e+04 -1.51824e+04 -1.26256e+05 3.12105e+04 -9.50452e+04 Temperature Pressure (bar) Constr. rmsd 2.98544e+02 4.79710e+01 1.95380e-04 DD step 34966499 load imb.: force 18.3% Step Time Lambda 34966500 699330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00960e+03 1.21475e+04 2.18275e+01 4.14165e+01 -9.15658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50297e+04 -1.53043e+04 -1.26680e+05 3.12565e+04 -9.54231e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 2.50716e+01 1.96460e-04 DD step 34966999 load imb.: force 20.0% Step Time Lambda 34967000 699340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18215e+03 1.22872e+04 4.17673e+01 4.96441e+01 -9.15081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48593e+04 -1.53714e+04 -1.26178e+05 3.16813e+04 -9.44966e+04 Temperature Pressure (bar) Constr. rmsd 3.03047e+02 -2.33335e+01 2.05498e-04 DD step 34967499 load imb.: force 20.7% Step Time Lambda 34967500 699350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09178e+03 1.23936e+04 2.56025e+01 5.44252e+01 -9.13623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53360e+04 -1.52949e+04 -1.26428e+05 3.10721e+04 -9.53556e+04 Temperature Pressure (bar) Constr. rmsd 2.97220e+02 -4.88717e+01 1.93396e-04 DD step 34967999 load imb.: force 17.3% Step Time Lambda 34968000 699360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94012e+03 1.21132e+04 3.33310e+01 6.40614e+01 -9.04367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50442e+04 -1.51706e+04 -1.25501e+05 3.07111e+04 -9.47896e+04 Temperature Pressure (bar) Constr. rmsd 2.93767e+02 9.25139e+01 1.76177e-04 DD step 34968499 load imb.: force 23.5% Step Time Lambda 34968500 699370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40181e+03 1.23602e+04 3.72395e+01 5.99936e+01 -9.09002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54855e+04 -1.54121e+04 -1.25939e+05 3.11309e+04 -9.48077e+04 Temperature Pressure (bar) Constr. rmsd 2.97782e+02 3.21084e+01 1.82378e-04 DD step 34968999 load imb.: force 20.5% Step Time Lambda 34969000 699380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14630e+03 1.22054e+04 2.38842e+01 8.31965e+01 -9.11727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58733e+04 -1.52233e+04 -1.26811e+05 3.15885e+04 -9.52220e+04 Temperature Pressure (bar) Constr. rmsd 3.02159e+02 3.92779e+01 2.00184e-04 DD step 34969499 load imb.: force 25.5% Step Time Lambda 34969500 699390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08079e+03 1.24328e+04 3.60219e+01 6.64427e+01 -9.10822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49892e+04 -1.53960e+04 -1.25851e+05 3.14413e+04 -9.44102e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 -6.35649e+01 2.10650e-04 DD step 34969999 load imb.: force 19.9% Step Time Lambda 34970000 699400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03234e+03 1.24257e+04 2.73046e+01 6.89069e+01 -9.12875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49070e+04 -1.53904e+04 -1.26031e+05 3.13871e+04 -9.46436e+04 Temperature Pressure (bar) Constr. rmsd 3.00233e+02 -4.27350e+01 2.05271e-04 DD step 34970499 load imb.: force 24.7% Step Time Lambda 34970500 699410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16324e+03 1.22720e+04 3.24340e+01 6.52088e+01 -9.12435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48268e+04 -1.53121e+04 -1.25850e+05 3.14409e+04 -9.44087e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 -2.85007e+01 2.06271e-04 DD step 34970999 load imb.: force 22.0% Step Time Lambda 34971000 699420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14236e+03 1.22962e+04 1.94742e+01 7.83936e+01 -9.05396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52473e+04 -1.54119e+04 -1.25662e+05 3.14788e+04 -9.41836e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 1.12754e+02 1.96507e-04 DD step 34971499 load imb.: force 18.0% Step Time Lambda 34971500 699430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27688e+03 1.22050e+04 2.15007e+01 6.64900e+01 -9.11753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46187e+04 -1.53382e+04 -1.25562e+05 3.16169e+04 -9.39454e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 7.46696e+01 1.94559e-04 DD step 34971999 load imb.: force 20.1% Step Time Lambda 34972000 699440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04530e+03 1.22409e+04 1.60957e+01 6.89162e+01 -9.07609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48552e+04 -1.52510e+04 -1.25496e+05 3.18107e+04 -9.36853e+04 Temperature Pressure (bar) Constr. rmsd 3.04285e+02 9.54412e+01 1.84254e-04 DD step 34972499 load imb.: force 20.7% Step Time Lambda 34972500 699450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20294e+03 1.22856e+04 2.98163e+01 6.47159e+01 -9.12154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46577e+04 -1.52699e+04 -1.25560e+05 3.15885e+04 -9.39715e+04 Temperature Pressure (bar) Constr. rmsd 3.02159e+02 -7.23002e+01 2.05569e-04 DD step 34972999 load imb.: force 23.0% Step Time Lambda 34973000 699460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95262e+03 1.23163e+04 1.95205e+01 8.09159e+01 -9.17541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46555e+04 -1.53175e+04 -1.26358e+05 3.13337e+04 -9.50240e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 -3.22845e+01 1.92325e-04 DD step 34973499 load imb.: force 21.4% Step Time Lambda 34973500 699470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12184e+03 1.22171e+04 4.19566e+01 7.02576e+01 -9.17334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44704e+04 -1.51801e+04 -1.25933e+05 3.15239e+04 -9.44089e+04 Temperature Pressure (bar) Constr. rmsd 3.01542e+02 8.88410e+01 1.98554e-04 DD step 34973999 load imb.: force 19.3% Step Time Lambda 34974000 699480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11575e+03 1.23167e+04 3.13971e+01 5.67524e+01 -9.14138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48702e+04 -1.51612e+04 -1.25925e+05 3.13833e+04 -9.45413e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 5.80299e+01 1.98081e-04 DD step 34974499 load imb.: force 19.7% Step Time Lambda 34974500 699490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14940e+03 1.22196e+04 3.38487e+01 4.70425e+01 -9.10370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45124e+04 -1.52830e+04 -1.25382e+05 3.13407e+04 -9.40417e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 -3.30337e+01 1.91991e-04 DD step 34974999 load imb.: force 19.9% Step Time Lambda 34975000 699500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02035e+03 1.24074e+04 2.69356e+01 5.34664e+01 -9.14000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50519e+04 -1.54036e+04 -1.26347e+05 3.11288e+04 -9.52184e+04 Temperature Pressure (bar) Constr. rmsd 2.97763e+02 -7.17471e+01 1.99557e-04 DD step 34975499 load imb.: force 22.6% Step Time Lambda 34975500 699510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05637e+03 1.20846e+04 2.95924e+01 5.90282e+01 -9.11617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44205e+04 -1.53177e+04 -1.25670e+05 3.15424e+04 -9.41280e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 6.64365e+01 1.92282e-04 DD step 34975999 load imb.: force 19.6% Step Time Lambda 34976000 699520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34490e+03 1.20778e+04 1.95101e+01 8.40815e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41883e+04 -1.52591e+04 -1.25078e+05 3.13140e+04 -9.37642e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 2.03236e+01 1.95352e-04 DD step 34976499 load imb.: force 16.7% Step Time Lambda 34976500 699530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09144e+03 1.24550e+04 2.56571e+01 7.66424e+01 -9.15812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49979e+04 -1.52844e+04 -1.26215e+05 3.10903e+04 -9.51244e+04 Temperature Pressure (bar) Constr. rmsd 2.97394e+02 -2.03543e+01 1.91323e-04 DD step 34976999 load imb.: force 19.7% Step Time Lambda 34977000 699540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09120e+03 1.22958e+04 1.93246e+01 4.37840e+01 -9.14561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46628e+04 -1.52275e+04 -1.25896e+05 3.13572e+04 -9.45390e+04 Temperature Pressure (bar) Constr. rmsd 2.99947e+02 -7.59271e+01 1.98123e-04 DD step 34977499 load imb.: force 20.0% Step Time Lambda 34977500 699550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16546e+03 1.22473e+04 2.31516e+01 5.69469e+01 -9.13865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53339e+04 -1.53013e+04 -1.26529e+05 3.14676e+04 -9.50613e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 -1.98125e+01 1.92311e-04 DD step 34977999 load imb.: force 19.9% Step Time Lambda 34978000 699560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07487e+03 1.21595e+04 3.24630e+01 7.76635e+01 -9.11840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47483e+04 -1.51260e+04 -1.25714e+05 3.11591e+04 -9.45547e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 3.31702e+01 1.91615e-04 DD step 34978499 load imb.: force 22.7% Step Time Lambda 34978500 699570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23958e+03 1.21854e+04 2.65039e+01 5.45359e+01 -9.09596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47402e+04 -1.52065e+04 -1.25400e+05 3.17621e+04 -9.36381e+04 Temperature Pressure (bar) Constr. rmsd 3.03820e+02 8.02882e+01 1.91123e-04 DD step 34978999 load imb.: force 21.3% Step Time Lambda 34979000 699580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13855e+03 1.21121e+04 3.34069e+01 5.50309e+01 -9.11818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43850e+04 -1.51836e+04 -1.25411e+05 3.14772e+04 -9.39340e+04 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 -3.52641e+01 1.95939e-04 DD step 34979499 load imb.: force 18.1% Step Time Lambda 34979500 699590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03196e+03 1.22437e+04 4.29873e+01 4.03017e+01 -9.07606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49521e+04 -1.52015e+04 -1.25555e+05 3.10871e+04 -9.44681e+04 Temperature Pressure (bar) Constr. rmsd 2.97363e+02 3.64190e+01 1.97507e-04 DD step 34979999 load imb.: force 24.8% Step Time Lambda 34980000 699600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16057e+03 1.23931e+04 3.78602e+01 5.94379e+01 -9.16285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47825e+04 -1.54437e+04 -1.26204e+05 3.13136e+04 -9.48901e+04 Temperature Pressure (bar) Constr. rmsd 2.99530e+02 -8.05532e+01 1.96845e-04 DD step 34980499 load imb.: force 20.8% Step Time Lambda 34980500 699610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20654e+03 1.23728e+04 3.45096e+01 7.13366e+01 -9.04782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52186e+04 -1.54133e+04 -1.25425e+05 3.14647e+04 -9.39603e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 -4.88096e+01 1.94300e-04 DD step 34980999 load imb.: force 21.9% Step Time Lambda 34981000 699620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93155e+03 1.20040e+04 4.80334e+01 5.50360e+01 -9.07314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45292e+04 -1.51072e+04 -1.25329e+05 3.12246e+04 -9.41046e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 1.03316e+02 1.86463e-04 DD step 34981499 load imb.: force 21.4% Step Time Lambda 34981500 699630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19346e+03 1.21892e+04 2.97227e+01 9.51804e+01 -9.16657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45027e+04 -1.52069e+04 -1.25868e+05 3.13177e+04 -9.45501e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 2.99706e+00 1.97929e-04 DD step 34981999 load imb.: force 18.7% Step Time Lambda 34982000 699640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04539e+03 1.21065e+04 2.24292e+01 7.98660e+01 -9.14865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41088e+04 -1.52032e+04 -1.25544e+05 3.10308e+04 -9.45136e+04 Temperature Pressure (bar) Constr. rmsd 2.96824e+02 1.80905e+01 2.05891e-04 DD step 34982499 load imb.: force 21.4% Step Time Lambda 34982500 699650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07859e+03 1.22756e+04 4.16141e+01 7.15358e+01 -9.13263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51128e+04 -1.52404e+04 -1.26212e+05 3.12846e+04 -9.49276e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 9.68351e+00 1.93760e-04 DD step 34982999 load imb.: force 24.4% Step Time Lambda 34983000 699660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09494e+03 1.21932e+04 3.46874e+01 5.59634e+01 -9.11135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49827e+04 -1.52449e+04 -1.25962e+05 3.15950e+04 -9.43673e+04 Temperature Pressure (bar) Constr. rmsd 3.02222e+02 1.16668e+02 1.93752e-04 DD step 34983499 load imb.: force 21.8% Step Time Lambda 34983500 699670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22301e+03 1.22740e+04 2.44609e+01 5.53750e+01 -9.09690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47908e+04 -1.53498e+04 -1.25533e+05 3.13719e+04 -9.41608e+04 Temperature Pressure (bar) Constr. rmsd 3.00087e+02 2.70891e+01 2.05359e-04 DD step 34983999 load imb.: force 18.4% Step Time Lambda 34984000 699680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18634e+03 1.23845e+04 2.66258e+01 4.98677e+01 -9.09788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47086e+04 -1.54583e+04 -1.25498e+05 3.13891e+04 -9.41092e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 4.00729e+01 1.92293e-04 DD step 34984499 load imb.: force 19.8% Step Time Lambda 34984500 699690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03913e+03 1.22228e+04 1.37938e+01 6.44871e+01 -9.10136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46355e+04 -1.51047e+04 -1.25414e+05 3.18430e+04 -9.35706e+04 Temperature Pressure (bar) Constr. rmsd 3.04594e+02 3.55567e+01 1.91883e-04 DD step 34984999 load imb.: force 20.2% Step Time Lambda 34985000 699700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07470e+03 1.22038e+04 3.34742e+01 5.26854e+01 -9.08050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42834e+04 -1.51837e+04 -1.24907e+05 3.17839e+04 -9.31235e+04 Temperature Pressure (bar) Constr. rmsd 3.04029e+02 3.95741e+01 2.01484e-04 DD step 34985499 load imb.: force 18.4% Step Time Lambda 34985500 699710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12873e+03 1.23038e+04 3.12683e+01 4.79047e+01 -9.09084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43187e+04 -1.52907e+04 -1.25006e+05 3.17446e+04 -9.32614e+04 Temperature Pressure (bar) Constr. rmsd 3.03653e+02 -2.27206e+01 1.91783e-04 DD step 34985999 load imb.: force 19.1% Step Time Lambda 34986000 699720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08363e+03 1.24619e+04 2.51473e+01 6.18274e+01 -9.10618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50256e+04 -1.52700e+04 -1.25725e+05 3.13317e+04 -9.43931e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 1.37798e+01 1.90433e-04 DD step 34986499 load imb.: force 19.8% Step Time Lambda 34986500 699730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03900e+03 1.24869e+04 3.93927e+01 4.89241e+01 -9.14013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52978e+04 -1.53401e+04 -1.26425e+05 3.11132e+04 -9.53117e+04 Temperature Pressure (bar) Constr. rmsd 2.97613e+02 3.55627e+01 1.96737e-04 DD step 34986999 load imb.: force 19.9% Step Time Lambda 34987000 699740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10929e+03 1.22733e+04 4.39616e+01 4.41084e+01 -9.12161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44782e+04 -1.52403e+04 -1.25464e+05 3.09361e+04 -9.45278e+04 Temperature Pressure (bar) Constr. rmsd 2.95919e+02 -4.73559e+01 1.85561e-04 DD step 34987499 load imb.: force 22.2% Step Time Lambda 34987500 699750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03194e+03 1.21197e+04 3.62935e+01 3.69053e+01 -9.09571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50041e+04 -1.53060e+04 -1.26042e+05 3.20317e+04 -9.40107e+04 Temperature Pressure (bar) Constr. rmsd 3.06399e+02 6.22425e+01 1.90420e-04 DD step 34987999 load imb.: force 19.0% Step Time Lambda 34988000 699760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16313e+03 1.21119e+04 2.27585e+01 6.03456e+01 -9.07347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46767e+04 -1.53379e+04 -1.25391e+05 3.18389e+04 -9.35523e+04 Temperature Pressure (bar) Constr. rmsd 3.04555e+02 2.29497e+01 1.92039e-04 DD step 34988499 load imb.: force 20.3% Step Time Lambda 34988500 699770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06605e+03 1.22789e+04 2.21517e+01 4.88811e+01 -9.10003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52785e+04 -1.52722e+04 -1.26135e+05 3.13496e+04 -9.47855e+04 Temperature Pressure (bar) Constr. rmsd 2.99874e+02 2.54922e+01 1.94577e-04 DD step 34988999 load imb.: force 24.0% Step Time Lambda 34989000 699780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06481e+03 1.22111e+04 2.52368e+01 7.23420e+01 -9.10881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50920e+04 -1.53132e+04 -1.26120e+05 3.06698e+04 -9.54500e+04 Temperature Pressure (bar) Constr. rmsd 2.93371e+02 -3.50172e+01 1.96540e-04 DD step 34989499 load imb.: force 17.8% Step Time Lambda 34989500 699790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21088e+03 1.20409e+04 3.65832e+01 4.43249e+01 -9.10287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41551e+04 -1.51986e+04 -1.25050e+05 3.12673e+04 -9.37824e+04 Temperature Pressure (bar) Constr. rmsd 2.99087e+02 -4.90511e+01 1.95861e-04 DD step 34989999 load imb.: force 18.4% Step Time Lambda 34990000 699800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19526e+03 1.22466e+04 3.67782e+01 5.39456e+01 -9.13591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47142e+04 -1.51882e+04 -1.25729e+05 3.16371e+04 -9.40919e+04 Temperature Pressure (bar) Constr. rmsd 3.02624e+02 1.74643e+01 1.96440e-04 DD step 34990499 load imb.: force 18.7% Step Time Lambda 34990500 699810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05912e+03 1.22528e+04 2.58113e+01 7.29278e+01 -9.11671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50618e+04 -1.52782e+04 -1.26097e+05 3.10573e+04 -9.50392e+04 Temperature Pressure (bar) Constr. rmsd 2.97078e+02 6.11739e+00 1.91362e-04 DD step 34990999 load imb.: force 17.3% Step Time Lambda 34991000 699820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98139e+03 1.21933e+04 3.19445e+01 7.09740e+01 -9.12846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51980e+04 -1.51797e+04 -1.26385e+05 3.10312e+04 -9.53535e+04 Temperature Pressure (bar) Constr. rmsd 2.96828e+02 -1.24962e+01 1.91929e-04 DD step 34991499 load imb.: force 18.5% Step Time Lambda 34991500 699830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06279e+03 1.24376e+04 2.33637e+01 4.93361e+01 -9.13830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52883e+04 -1.52631e+04 -1.26361e+05 3.15761e+04 -9.47852e+04 Temperature Pressure (bar) Constr. rmsd 3.02041e+02 4.30639e+00 2.08513e-04 DD step 34991999 load imb.: force 22.2% Step Time Lambda 34992000 699840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12050e+03 1.22804e+04 3.48902e+01 5.43424e+01 -9.13116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46082e+04 -1.52194e+04 -1.25649e+05 3.16991e+04 -9.39500e+04 Temperature Pressure (bar) Constr. rmsd 3.03217e+02 -3.24415e+01 1.95667e-04 DD step 34992499 load imb.: force 21.2% Step Time Lambda 34992500 699850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93764e+03 1.24182e+04 2.22243e+01 6.32747e+01 -9.13225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48773e+04 -1.51158e+04 -1.25874e+05 3.13239e+04 -9.45503e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 2.39635e+01 1.93904e-04 DD step 34992999 load imb.: force 19.5% Step Time Lambda 34993000 699860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06894e+03 1.22719e+04 2.84357e+01 8.62116e+01 -9.15974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46083e+04 -1.52138e+04 -1.25964e+05 3.10238e+04 -9.49402e+04 Temperature Pressure (bar) Constr. rmsd 2.96758e+02 5.38406e+01 1.90780e-04 DD step 34993499 load imb.: force 18.4% Step Time Lambda 34993500 699870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06859e+03 1.21239e+04 2.64408e+01 5.22856e+01 -9.14476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47867e+04 -1.51930e+04 -1.26156e+05 3.17890e+04 -9.43670e+04 Temperature Pressure (bar) Constr. rmsd 3.04078e+02 9.66783e+00 1.96256e-04 DD step 34993999 load imb.: force 18.1% Step Time Lambda 34994000 699880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06889e+03 1.20463e+04 2.16636e+01 8.59578e+01 -9.11464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51941e+04 -1.51844e+04 -1.26302e+05 3.17173e+04 -9.45848e+04 Temperature Pressure (bar) Constr. rmsd 3.03391e+02 -6.42736e+01 2.05347e-04 DD step 34994499 load imb.: force 18.1% Step Time Lambda 34994500 699890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13073e+03 1.21925e+04 3.87287e+01 4.60357e+01 -9.12805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45514e+04 -1.53635e+04 -1.25787e+05 3.12933e+04 -9.44941e+04 Temperature Pressure (bar) Constr. rmsd 2.99336e+02 5.91562e+01 2.00552e-04 DD step 34994999 load imb.: force 22.3% Step Time Lambda 34995000 699900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94818e+03 1.21013e+04 1.93066e+01 4.57524e+01 -9.10125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45642e+04 -1.52336e+04 -1.25696e+05 3.15411e+04 -9.41545e+04 Temperature Pressure (bar) Constr. rmsd 3.01706e+02 -8.06204e+01 1.97600e-04 DD step 34995499 load imb.: force 21.6% Step Time Lambda 34995500 699910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94052e+03 1.20844e+04 2.92495e+01 5.99049e+01 -9.18081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43207e+04 -1.51604e+04 -1.26175e+05 3.13230e+04 -9.48521e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 -1.53321e+01 2.02281e-04 DD step 34995999 load imb.: force 22.9% Step Time Lambda 34996000 699920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10146e+03 1.24609e+04 4.21694e+01 5.83235e+01 -9.14965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56074e+04 -1.53713e+04 -1.26812e+05 3.12506e+04 -9.55619e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 -3.02290e+01 1.94077e-04 DD step 34996499 load imb.: force 23.0% Step Time Lambda 34996500 699930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00125e+03 1.23939e+04 2.31792e+01 5.96043e+01 -9.09621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50441e+04 -1.54119e+04 -1.25940e+05 3.08254e+04 -9.51148e+04 Temperature Pressure (bar) Constr. rmsd 2.94860e+02 5.08400e+01 1.90040e-04 DD step 34996999 load imb.: force 20.9% Step Time Lambda 34997000 699940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09670e+03 1.24434e+04 2.45172e+01 5.94448e+01 -9.12045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45757e+04 -1.53159e+04 -1.25472e+05 3.17259e+04 -9.37461e+04 Temperature Pressure (bar) Constr. rmsd 3.03474e+02 3.32168e+01 2.08130e-04 DD step 34997499 load imb.: force 20.0% Step Time Lambda 34997500 699950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09162e+03 1.22594e+04 2.49597e+01 5.61933e+01 -9.05366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53020e+04 -1.53432e+04 -1.25750e+05 3.13735e+04 -9.43761e+04 Temperature Pressure (bar) Constr. rmsd 3.00103e+02 2.28631e+01 2.04726e-04 DD step 34997999 load imb.: force 22.8% Step Time Lambda 34998000 699960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05180e+03 1.24625e+04 1.41275e+01 7.81647e+01 -9.12820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53563e+04 -1.54141e+04 -1.26446e+05 3.14714e+04 -9.49743e+04 Temperature Pressure (bar) Constr. rmsd 3.01039e+02 4.19105e+01 1.95940e-04 DD step 34998499 load imb.: force 20.9% Step Time Lambda 34998500 699970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97691e+03 1.20794e+04 2.42707e+01 6.04154e+01 -9.13802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45441e+04 -1.50674e+04 -1.25851e+05 3.11473e+04 -9.47035e+04 Temperature Pressure (bar) Constr. rmsd 2.97939e+02 3.18943e+01 1.97467e-04 DD step 34998999 load imb.: force 20.6% Step Time Lambda 34999000 699980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04795e+03 1.20771e+04 4.13541e+01 4.87624e+01 -9.11187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43637e+04 -1.51514e+04 -1.25419e+05 3.14586e+04 -9.39601e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 -8.13776e+01 1.92135e-04 DD step 34999499 load imb.: force 19.3% Step Time Lambda 34999500 699990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01463e+03 1.25491e+04 2.86124e+01 8.72594e+01 -9.10821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51977e+04 -1.52963e+04 -1.25897e+05 3.13688e+04 -9.45277e+04 Temperature Pressure (bar) Constr. rmsd 3.00058e+02 -6.93902e+01 1.99456e-04 DD step 34999999 load imb.: force 17.5% Step Time Lambda 35000000 700000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09037e+03 1.21592e+04 3.06585e+01 6.31807e+01 -9.15194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43928e+04 -1.50832e+04 -1.25652e+05 3.12828e+04 -9.43692e+04 Temperature Pressure (bar) Constr. rmsd 2.99235e+02 -1.38806e+02 1.96291e-04 DD step 35000499 load imb.: force 21.8% Step Time Lambda 35000500 700010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95694e+03 1.22700e+04 1.75411e+01 5.56316e+01 -9.16375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45810e+04 -1.52076e+04 -1.26126e+05 3.10941e+04 -9.50318e+04 Temperature Pressure (bar) Constr. rmsd 2.97430e+02 -6.44605e+01 1.93864e-04 DD step 35000999 load imb.: force 18.6% Step Time Lambda 35001000 700020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18529e+03 1.23811e+04 2.68782e+01 8.07283e+01 -9.08706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44996e+04 -1.54648e+04 -1.25161e+05 3.15329e+04 -9.36282e+04 Temperature Pressure (bar) Constr. rmsd 3.01627e+02 1.91807e+01 2.01437e-04 DD step 35001499 load imb.: force 18.9% Step Time Lambda 35001500 700030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89973e+03 1.22525e+04 3.26040e+01 6.39992e+01 -9.15401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45478e+04 -1.50925e+04 -1.25932e+05 3.17365e+04 -9.41951e+04 Temperature Pressure (bar) Constr. rmsd 3.03575e+02 2.91847e+01 2.00613e-04 DD step 35001999 load imb.: force 20.4% Step Time Lambda 35002000 700040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06494e+03 1.22278e+04 2.93488e+01 5.31608e+01 -9.13704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48326e+04 -1.52701e+04 -1.26098e+05 3.15085e+04 -9.45892e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 4.13215e+01 1.93812e-04 DD step 35002499 load imb.: force 19.0% Step Time Lambda 35002500 700050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24953e+03 1.23000e+04 3.00555e+01 6.38187e+01 -9.18106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51492e+04 -1.53419e+04 -1.26658e+05 3.18653e+04 -9.47930e+04 Temperature Pressure (bar) Constr. rmsd 3.04807e+02 -2.02824e+01 1.94894e-04 DD step 35002999 load imb.: force 17.3% Step Time Lambda 35003000 700060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99924e+03 1.21915e+04 2.35058e+01 6.16825e+01 -9.09824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41837e+04 -1.51423e+04 -1.25032e+05 3.16783e+04 -9.33541e+04 Temperature Pressure (bar) Constr. rmsd 3.03019e+02 -3.64256e+01 2.13483e-04 DD step 35003499 load imb.: force 19.3% Step Time Lambda 35003500 700070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00781e+03 1.20001e+04 3.20596e+01 6.47210e+01 -9.18946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49136e+04 -1.51301e+04 -1.26834e+05 3.16058e+04 -9.52278e+04 Temperature Pressure (bar) Constr. rmsd 3.02325e+02 9.16079e+01 2.04718e-04 DD step 35003999 load imb.: force 20.0% Step Time Lambda 35004000 700080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97013e+03 1.23336e+04 1.30859e+01 5.90088e+01 -9.10589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51533e+04 -1.52661e+04 -1.26102e+05 3.12560e+04 -9.48463e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 -5.39316e+01 2.07182e-04 DD step 35004499 load imb.: force 20.9% Step Time Lambda 35004500 700090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34174e+03 1.20331e+04 3.01384e+01 6.41038e+01 -9.11659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48363e+04 -1.53020e+04 -1.25835e+05 3.14777e+04 -9.43574e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 5.36689e+01 1.92697e-04 DD step 35004999 load imb.: force 18.8% Step Time Lambda 35005000 700100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27233e+03 1.24213e+04 2.76763e+01 7.70145e+01 -9.17416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44906e+04 -1.53312e+04 -1.25765e+05 3.13045e+04 -9.44606e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 1.00432e+00 1.97100e-04 DD step 35005499 load imb.: force 19.0% Step Time Lambda 35005500 700110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34656e+03 1.23321e+04 2.91696e+01 6.54468e+01 -9.10147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46099e+04 -1.52635e+04 -1.25115e+05 3.20800e+04 -9.30348e+04 Temperature Pressure (bar) Constr. rmsd 3.06861e+02 5.59595e+00 2.11296e-04 DD step 35005999 load imb.: force 19.8% Step Time Lambda 35006000 700120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05011e+03 1.23506e+04 3.08863e+01 5.54363e+01 -9.10538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51960e+04 -1.52961e+04 -1.26059e+05 3.14994e+04 -9.45595e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 3.12244e+01 2.08689e-04 DD step 35006499 load imb.: force 18.7% Step Time Lambda 35006500 700130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09385e+03 1.25319e+04 2.24962e+01 4.61342e+01 -9.17926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55997e+04 -1.53486e+04 -1.27047e+05 3.13131e+04 -9.57335e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 -7.74799e+01 1.93934e-04 DD step 35006999 load imb.: force 19.6% Step Time Lambda 35007000 700140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95635e+03 1.23409e+04 3.53410e+01 7.65521e+01 -9.15160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46187e+04 -1.53323e+04 -1.26058e+05 3.15333e+04 -9.45246e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 -1.05530e+02 1.97430e-04 DD step 35007499 load imb.: force 22.8% Step Time Lambda 35007500 700150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16268e+03 1.22089e+04 3.03201e+01 5.19143e+01 -9.11467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48378e+04 -1.52728e+04 -1.25803e+05 3.09721e+04 -9.48313e+04 Temperature Pressure (bar) Constr. rmsd 2.96263e+02 3.18154e+01 1.78728e-04 DD step 35007999 load imb.: force 26.7% Step Time Lambda 35008000 700160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17325e+03 1.24411e+04 1.95504e+01 4.99202e+01 -9.09472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50793e+04 -1.51619e+04 -1.25505e+05 3.15726e+04 -9.39319e+04 Temperature Pressure (bar) Constr. rmsd 3.02008e+02 1.25133e+01 2.04142e-04 DD step 35008499 load imb.: force 16.8% Step Time Lambda 35008500 700170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08218e+03 1.23922e+04 1.91522e+01 5.14308e+01 -9.14069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47941e+04 -1.53369e+04 -1.25993e+05 3.12809e+04 -9.47120e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 -1.12921e+02 2.02956e-04 DD step 35008999 load imb.: force 20.9% Step Time Lambda 35009000 700180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80837e+03 1.24811e+04 1.69752e+01 6.18085e+01 -9.10740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55146e+04 -1.53001e+04 -1.26520e+05 3.14883e+04 -9.50320e+04 Temperature Pressure (bar) Constr. rmsd 3.01201e+02 -9.63323e+01 1.91690e-04 DD step 35009499 load imb.: force 21.4% Step Time Lambda 35009500 700190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09348e+03 1.23712e+04 3.48615e+01 5.35943e+01 -9.12684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50031e+04 -1.53955e+04 -1.26114e+05 3.08875e+04 -9.52263e+04 Temperature Pressure (bar) Constr. rmsd 2.95454e+02 2.94945e+00 1.83485e-04 DD step 35009999 load imb.: force 21.9% Step Time Lambda 35010000 700200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05615e+03 1.23408e+04 3.26553e+01 6.44845e+01 -9.12351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46641e+04 -1.52798e+04 -1.25685e+05 3.11002e+04 -9.45846e+04 Temperature Pressure (bar) Constr. rmsd 2.97488e+02 -2.46216e+01 1.86597e-04 DD step 35010499 load imb.: force 18.8% Step Time Lambda 35010500 700210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17807e+03 1.22869e+04 2.08370e+01 6.05303e+01 -9.15637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39524e+04 -1.52368e+04 -1.25207e+05 3.20942e+04 -9.31124e+04 Temperature Pressure (bar) Constr. rmsd 3.06997e+02 -9.90656e+01 2.04441e-04 DD step 35010999 load imb.: force 16.9% Step Time Lambda 35011000 700220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11742e+03 1.23015e+04 2.85597e+01 8.77037e+01 -9.12036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52153e+04 -1.53707e+04 -1.26254e+05 3.17782e+04 -9.44762e+04 Temperature Pressure (bar) Constr. rmsd 3.03974e+02 -1.37448e+01 1.93480e-04 DD step 35011499 load imb.: force 18.9% Step Time Lambda 35011500 700230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24933e+03 1.23382e+04 3.39522e+01 5.86972e+01 -9.17988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46312e+04 -1.53788e+04 -1.26129e+05 3.12032e+04 -9.49254e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 -7.14955e+00 1.98646e-04 DD step 35011999 load imb.: force 19.8% Step Time Lambda 35012000 700240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98760e+03 1.22711e+04 3.55934e+01 4.50710e+01 -9.05599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46082e+04 -1.52535e+04 -1.25082e+05 3.12673e+04 -9.38149e+04 Temperature Pressure (bar) Constr. rmsd 2.99087e+02 7.43722e+01 1.82727e-04 DD step 35012499 load imb.: force 21.9% Step Time Lambda 35012500 700250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11702e+03 1.23830e+04 4.22730e+01 6.01426e+01 -9.14996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48650e+04 -1.54155e+04 -1.26178e+05 3.15778e+04 -9.45999e+04 Temperature Pressure (bar) Constr. rmsd 3.02057e+02 -1.56551e+01 1.94562e-04 DD step 35012999 load imb.: force 17.6% Step Time Lambda 35013000 700260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14032e+03 1.22222e+04 4.28639e+01 7.73972e+01 -9.09882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50515e+04 -1.51666e+04 -1.25724e+05 3.13803e+04 -9.43433e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 1.05869e+01 2.12819e-04 DD step 35013499 load imb.: force 21.7% Step Time Lambda 35013500 700270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89296e+03 1.22956e+04 2.12417e+01 5.34008e+01 -9.08415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48724e+04 -1.51834e+04 -1.25634e+05 3.10783e+04 -9.45558e+04 Temperature Pressure (bar) Constr. rmsd 2.97279e+02 5.74229e-01 1.92967e-04 DD step 35013999 load imb.: force 21.3% Step Time Lambda 35014000 700280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21691e+03 1.22772e+04 2.24116e+01 7.00487e+01 -9.06228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49275e+04 -1.53591e+04 -1.25323e+05 3.14398e+04 -9.38830e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 5.40037e+01 2.02496e-04 DD step 35014499 load imb.: force 20.9% Step Time Lambda 35014500 700290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07406e+03 1.23696e+04 1.95737e+01 5.76609e+01 -9.13870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47740e+04 -1.52089e+04 -1.25849e+05 3.19529e+04 -9.38960e+04 Temperature Pressure (bar) Constr. rmsd 3.05645e+02 3.84370e+01 2.02455e-04 DD step 35014999 load imb.: force 17.9% Step Time Lambda 35015000 700300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16525e+03 1.24216e+04 5.23679e+01 7.26901e+01 -9.07979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47531e+04 -1.52689e+04 -1.25108e+05 3.11575e+04 -9.39506e+04 Temperature Pressure (bar) Constr. rmsd 2.98036e+02 -4.82537e+01 2.00156e-04 DD step 35015499 load imb.: force 21.2% Step Time Lambda 35015500 700310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16774e+03 1.23586e+04 3.23103e+01 5.46811e+01 -9.07252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49681e+04 -1.53390e+04 -1.25419e+05 3.18907e+04 -9.35283e+04 Temperature Pressure (bar) Constr. rmsd 3.05050e+02 -1.40588e+02 1.99172e-04 DD step 35015999 load imb.: force 21.0% Step Time Lambda 35016000 700320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99759e+03 1.23533e+04 1.64308e+01 5.75938e+01 -9.14807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51513e+04 -1.52299e+04 -1.26437e+05 3.12565e+04 -9.51805e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 -3.28709e+01 1.97855e-04 DD step 35016499 load imb.: force 28.3% Step Time Lambda 35016500 700330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03764e+03 1.24336e+04 2.00691e+01 7.44068e+01 -9.09728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56522e+04 -1.53747e+04 -1.26434e+05 3.16475e+04 -9.47865e+04 Temperature Pressure (bar) Constr. rmsd 3.02724e+02 4.67151e+00 2.06359e-04 DD step 35016999 load imb.: force 19.3% Step Time Lambda 35017000 700340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08993e+03 1.21793e+04 3.64015e+01 6.40083e+01 -9.12036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48931e+04 -1.52301e+04 -1.25957e+05 3.11501e+04 -9.48071e+04 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 -1.17636e+01 2.02843e-04 DD step 35017499 load imb.: force 22.8% Step Time Lambda 35017500 700350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10424e+03 1.23870e+04 3.11815e+01 7.38702e+01 -9.10788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50548e+04 -1.53791e+04 -1.25916e+05 3.12965e+04 -9.46199e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 1.74591e+01 1.88840e-04 DD step 35017999 load imb.: force 23.7% Step Time Lambda 35018000 700360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04061e+03 1.22969e+04 3.14549e+01 6.53636e+01 -9.08184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.52638e+04 -1.25385e+05 3.15031e+04 -9.38823e+04 Temperature Pressure (bar) Constr. rmsd 3.01342e+02 -1.42614e+00 1.92784e-04 DD step 35018499 load imb.: force 21.0% Step Time Lambda 35018500 700370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07271e+03 1.23832e+04 2.65227e+01 4.82019e+01 -9.06869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50467e+04 -1.53884e+04 -1.25591e+05 3.16088e+04 -9.39825e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 -1.82050e+01 2.00097e-04 DD step 35018999 load imb.: force 20.1% Step Time Lambda 35019000 700380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10923e+03 1.24577e+04 2.54797e+01 6.31965e+01 -9.08794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53671e+04 -1.53927e+04 -1.25984e+05 3.05922e+04 -9.53915e+04 Temperature Pressure (bar) Constr. rmsd 2.92629e+02 -7.85790e+01 1.92213e-04 DD step 35019499 load imb.: force 21.6% Step Time Lambda 35019500 700390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11337e+03 1.22430e+04 2.59703e+01 6.59003e+01 -9.10429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38810e+04 -1.51776e+04 -1.24653e+05 3.09109e+04 -9.37423e+04 Temperature Pressure (bar) Constr. rmsd 2.95678e+02 1.97562e+01 2.07866e-04 DD step 35019999 load imb.: force 19.5% Step Time Lambda 35020000 700400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16428e+03 1.22436e+04 2.62034e+01 7.03203e+01 -9.11827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49562e+04 -1.53855e+04 -1.26020e+05 3.17632e+04 -9.42568e+04 Temperature Pressure (bar) Constr. rmsd 3.03830e+02 -2.16393e+01 1.99954e-04 DD step 35020499 load imb.: force 22.0% Step Time Lambda 35020500 700410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26546e+03 1.25493e+04 2.74731e+01 5.44875e+01 -9.15869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53668e+04 -1.53999e+04 -1.26457e+05 3.14399e+04 -9.50170e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 -3.90997e+01 1.98138e-04 DD step 35020999 load imb.: force 20.0% Step Time Lambda 35021000 700420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05025e+03 1.24497e+04 2.58789e+01 7.02885e+01 -9.08961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49366e+04 -1.53454e+04 -1.25582e+05 3.12673e+04 -9.43146e+04 Temperature Pressure (bar) Constr. rmsd 2.99087e+02 4.06480e+01 2.03406e-04 DD step 35021499 load imb.: force 25.7% Step Time Lambda 35021500 700430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12466e+03 1.23128e+04 3.34537e+01 9.06100e+01 -9.12548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43212e+04 -1.51552e+04 -1.25170e+05 3.07508e+04 -9.44189e+04 Temperature Pressure (bar) Constr. rmsd 2.94146e+02 4.85654e+01 1.85015e-04 DD step 35021999 load imb.: force 23.2% Step Time Lambda 35022000 700440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95665e+03 1.24647e+04 2.38453e+01 6.99613e+01 -9.12475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46959e+04 -1.52265e+04 -1.25655e+05 3.14497e+04 -9.42050e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 -4.16532e+01 1.96827e-04 DD step 35022499 load imb.: force 24.3% Step Time Lambda 35022500 700450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04695e+03 1.22055e+04 3.07969e+01 6.54215e+01 -9.09909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53161e+04 -1.52644e+04 -1.26223e+05 3.11051e+04 -9.51177e+04 Temperature Pressure (bar) Constr. rmsd 2.97535e+02 1.04570e+02 1.96592e-04 DD step 35022999 load imb.: force 20.0% Step Time Lambda 35023000 700460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94014e+03 1.24113e+04 3.47630e+01 7.47767e+01 -9.11860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49016e+04 -1.51669e+04 -1.25793e+05 3.11160e+04 -9.46774e+04 Temperature Pressure (bar) Constr. rmsd 2.97640e+02 4.94694e+01 1.90651e-04 DD step 35023499 load imb.: force 18.3% Step Time Lambda 35023500 700470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97269e+03 1.22009e+04 3.66539e+01 7.58601e+01 -9.12171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42974e+04 -1.52087e+04 -1.25437e+05 3.16440e+04 -9.37930e+04 Temperature Pressure (bar) Constr. rmsd 3.02690e+02 -7.72572e+01 1.98819e-04 DD step 35023999 load imb.: force 24.2% Step Time Lambda 35024000 700480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15512e+03 1.22608e+04 2.94265e+01 7.10837e+01 -9.14713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45768e+04 -1.53173e+04 -1.25849e+05 3.14533e+04 -9.43958e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 -6.07852e+01 1.98508e-04 DD step 35024499 load imb.: force 18.0% Step Time Lambda 35024500 700490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97873e+03 1.23322e+04 1.54088e+01 6.38976e+01 -9.20114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47296e+04 -1.53389e+04 -1.26690e+05 3.15819e+04 -9.51077e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 -1.19733e+02 1.93227e-04 DD step 35024999 load imb.: force 20.9% Step Time Lambda 35025000 700500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07939e+03 1.20472e+04 1.60366e+01 6.57119e+01 -9.09801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44460e+04 -1.52410e+04 -1.25459e+05 3.13640e+04 -9.40948e+04 Temperature Pressure (bar) Constr. rmsd 3.00012e+02 2.73514e+01 1.92858e-04 DD step 35025499 load imb.: force 18.6% Step Time Lambda 35025500 700510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78201e+03 1.22531e+04 3.23393e+01 6.13769e+01 -9.06644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47017e+04 -1.51674e+04 -1.25405e+05 3.12018e+04 -9.42028e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 -3.02779e+01 1.87423e-04 DD step 35025999 load imb.: force 21.6% Step Time Lambda 35026000 700520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14774e+03 1.23966e+04 3.63452e+01 6.23665e+01 -9.12619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50559e+04 -1.53747e+04 -1.26049e+05 3.10274e+04 -9.50220e+04 Temperature Pressure (bar) Constr. rmsd 2.96792e+02 -2.56160e+01 1.94790e-04 DD step 35026499 load imb.: force 19.6% Step Time Lambda 35026500 700530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23747e+03 1.22792e+04 4.46770e+01 4.60649e+01 -9.11678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46544e+04 -1.53796e+04 -1.25594e+05 3.12339e+04 -9.43605e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 -4.55019e+01 1.97828e-04 DD step 35026999 load imb.: force 24.0% Step Time Lambda 35027000 700540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97574e+03 1.24036e+04 2.02998e+01 8.18277e+01 -9.14618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47926e+04 -1.52286e+04 -1.26002e+05 3.15272e+04 -9.44744e+04 Temperature Pressure (bar) Constr. rmsd 3.01573e+02 7.31377e-01 1.86659e-04 DD step 35027499 load imb.: force 20.1% Step Time Lambda 35027500 700550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20041e+03 1.23240e+04 2.48834e+01 6.94915e+01 -9.05356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51571e+04 -1.52040e+04 -1.25278e+05 3.11431e+04 -9.41349e+04 Temperature Pressure (bar) Constr. rmsd 2.97899e+02 9.89663e+01 1.91216e-04 DD step 35027999 load imb.: force 19.0% Step Time Lambda 35028000 700560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07840e+03 1.21844e+04 3.61073e+01 7.58621e+01 -9.10322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44119e+04 -1.51563e+04 -1.25226e+05 3.13589e+04 -9.38667e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 -2.57528e+01 1.95483e-04 DD step 35028499 load imb.: force 17.6% Step Time Lambda 35028500 700570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13719e+03 1.21360e+04 2.79808e+01 7.45089e+01 -9.13463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46439e+04 -1.51815e+04 -1.25796e+05 3.18662e+04 -9.39298e+04 Temperature Pressure (bar) Constr. rmsd 3.04815e+02 1.73559e+01 1.98444e-04 DD step 35028999 load imb.: force 19.7% Step Time Lambda 35029000 700580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34227e+03 1.21524e+04 2.79314e+01 7.46787e+01 -9.12914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43130e+04 -1.51972e+04 -1.25204e+05 3.16286e+04 -9.35756e+04 Temperature Pressure (bar) Constr. rmsd 3.02543e+02 1.03992e+01 2.07469e-04 DD step 35029499 load imb.: force 25.4% Step Time Lambda 35029500 700590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18138e+03 1.23183e+04 3.02052e+01 7.28603e+01 -9.19948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47479e+04 -1.52120e+04 -1.26352e+05 3.11431e+04 -9.52089e+04 Temperature Pressure (bar) Constr. rmsd 2.97899e+02 -6.50501e+01 1.92318e-04 DD step 35029999 load imb.: force 20.7% Step Time Lambda 35030000 700600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05712e+03 1.22031e+04 2.83837e+01 6.95304e+01 -9.13101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52573e+04 -1.51782e+04 -1.26387e+05 3.15417e+04 -9.48457e+04 Temperature Pressure (bar) Constr. rmsd 3.01712e+02 -7.77990e+00 1.95521e-04 DD step 35030499 load imb.: force 20.3% Step Time Lambda 35030500 700610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11866e+03 1.22305e+04 3.78853e+01 7.17064e+01 -9.12714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44447e+04 -1.52289e+04 -1.25486e+05 3.11838e+04 -9.43025e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 -4.52278e+01 1.95173e-04 DD step 35030999 load imb.: force 21.6% Step Time Lambda 35031000 700620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25103e+03 1.22794e+04 2.53969e+01 4.30486e+01 -9.10234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46638e+04 -1.51814e+04 -1.25270e+05 3.10786e+04 -9.41912e+04 Temperature Pressure (bar) Constr. rmsd 2.97282e+02 -6.42046e+01 1.89727e-04 DD step 35031499 load imb.: force 20.8% Step Time Lambda 35031500 700630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24995e+03 1.23133e+04 2.40441e+01 7.26417e+01 -9.11060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41925e+04 -1.51974e+04 -1.24836e+05 3.14612e+04 -9.33748e+04 Temperature Pressure (bar) Constr. rmsd 3.00942e+02 -1.54153e+01 1.93013e-04 DD step 35031999 load imb.: force 19.4% Step Time Lambda 35032000 700640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26837e+03 1.20451e+04 1.85683e+01 6.28513e+01 -9.17263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44182e+04 -1.52037e+04 -1.25953e+05 3.12762e+04 -9.46771e+04 Temperature Pressure (bar) Constr. rmsd 2.99172e+02 -2.81439e+00 1.90342e-04 DD step 35032499 load imb.: force 20.9% Step Time Lambda 35032500 700650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96235e+03 1.23622e+04 2.94162e+01 8.55217e+01 -9.14331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52130e+04 -1.52601e+04 -1.26467e+05 3.15968e+04 -9.48699e+04 Temperature Pressure (bar) Constr. rmsd 3.02239e+02 -4.45434e+01 2.06954e-04 DD step 35032999 load imb.: force 19.5% Step Time Lambda 35033000 700660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05795e+03 1.20251e+04 1.70827e+01 6.87415e+01 -9.10549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41025e+04 -1.52536e+04 -1.25242e+05 3.13997e+04 -9.38425e+04 Temperature Pressure (bar) Constr. rmsd 3.00353e+02 -2.39768e+00 1.99798e-04 DD step 35033499 load imb.: force 21.6% Step Time Lambda 35033500 700670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34438e+03 1.22305e+04 1.63793e+01 6.54475e+01 -9.15596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49716e+04 -1.53457e+04 -1.26220e+05 3.12027e+04 -9.50176e+04 Temperature Pressure (bar) Constr. rmsd 2.98469e+02 2.88887e+01 2.00603e-04 DD step 35033999 load imb.: force 21.1% Step Time Lambda 35034000 700680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23163e+03 1.21627e+04 3.10926e+01 8.04066e+01 -9.08334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48406e+04 -1.52904e+04 -1.25459e+05 3.15422e+04 -9.39163e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 1.61760e+01 1.91406e-04 DD step 35034499 load imb.: force 18.5% Step Time Lambda 35034500 700690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21089e+03 1.25211e+04 3.00039e+01 5.28829e+01 -9.15212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52402e+04 -1.55163e+04 -1.26463e+05 3.10517e+04 -9.54112e+04 Temperature Pressure (bar) Constr. rmsd 2.97024e+02 -1.25224e+01 2.00359e-04 DD step 35034999 load imb.: force 21.9% Step Time Lambda 35035000 700700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16962e+03 1.21550e+04 3.63533e+01 5.49754e+01 -9.16544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45369e+04 -1.53869e+04 -1.26162e+05 3.10992e+04 -9.50630e+04 Temperature Pressure (bar) Constr. rmsd 2.97479e+02 -1.86004e+00 1.82437e-04 DD step 35035499 load imb.: force 22.1% Step Time Lambda 35035500 700710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22349e+03 1.24188e+04 1.88185e+01 5.39329e+01 -9.08092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51855e+04 -1.53953e+04 -1.25675e+05 3.16036e+04 -9.40714e+04 Temperature Pressure (bar) Constr. rmsd 3.02304e+02 -8.42055e+01 1.92751e-04 DD step 35035999 load imb.: force 24.7% Step Time Lambda 35036000 700720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23530e+03 1.23545e+04 3.12102e+01 7.19435e+01 -9.12371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48855e+04 -1.54666e+04 -1.25896e+05 3.17022e+04 -9.41940e+04 Temperature Pressure (bar) Constr. rmsd 3.03247e+02 1.13077e+01 1.95780e-04 DD step 35036499 load imb.: force 19.0% Step Time Lambda 35036500 700730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08781e+03 1.23298e+04 3.16978e+01 5.97158e+01 -9.08391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48007e+04 -1.52767e+04 -1.25408e+05 3.13592e+04 -9.40483e+04 Temperature Pressure (bar) Constr. rmsd 2.99966e+02 1.60711e+01 2.03469e-04 DD step 35036999 load imb.: force 18.4% Step Time Lambda 35037000 700740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15743e+03 1.22708e+04 3.19037e+01 6.21772e+01 -9.11808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51120e+04 -1.54164e+04 -1.26187e+05 3.10586e+04 -9.51282e+04 Temperature Pressure (bar) Constr. rmsd 2.97091e+02 2.14815e+01 1.90192e-04 DD step 35037499 load imb.: force 21.9% Step Time Lambda 35037500 700750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15377e+03 1.20790e+04 3.18206e+01 6.27784e+01 -9.12863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47803e+04 -1.52950e+04 -1.26034e+05 3.11243e+04 -9.49100e+04 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 -2.04293e+01 1.93365e-04 DD step 35037999 load imb.: force 23.4% Step Time Lambda 35038000 700760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03529e+03 1.22993e+04 5.24342e+01 6.35727e+01 -9.08706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48691e+04 -1.53509e+04 -1.25640e+05 3.13889e+04 -9.42512e+04 Temperature Pressure (bar) Constr. rmsd 3.00250e+02 2.36129e+01 1.88305e-04 DD step 35038499 load imb.: force 18.0% Step Time Lambda 35038500 700770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21659e+03 1.23327e+04 3.87307e+01 7.20663e+01 -9.12801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46117e+04 -1.54389e+04 -1.25671e+05 3.12773e+04 -9.43934e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 -2.97013e+01 1.95169e-04 DD step 35038999 load imb.: force 20.2% Step Time Lambda 35039000 700780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08936e+03 1.22966e+04 3.77529e+01 7.39216e+01 -9.18725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49159e+04 -1.52457e+04 -1.26536e+05 3.09914e+04 -9.55451e+04 Temperature Pressure (bar) Constr. rmsd 2.96448e+02 2.80382e+00 1.93713e-04 DD step 35039499 load imb.: force 19.9% Step Time Lambda 35039500 700790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05676e+03 1.21917e+04 4.14733e+01 5.07932e+01 -9.10383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48845e+04 -1.51948e+04 -1.25777e+05 3.20433e+04 -9.37337e+04 Temperature Pressure (bar) Constr. rmsd 3.06510e+02 1.52221e+02 1.87909e-04 DD step 35039999 load imb.: force 23.4% Step Time Lambda 35040000 700800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23995e+03 1.22754e+04 3.95872e+01 8.92308e+01 -9.10498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50815e+04 -1.53466e+04 -1.25834e+05 3.15260e+04 -9.43077e+04 Temperature Pressure (bar) Constr. rmsd 3.01561e+02 1.00457e+02 2.02348e-04 DD step 35040499 load imb.: force 26.5% Step Time Lambda 35040500 700810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37949e+03 1.24492e+04 1.66896e+01 5.34224e+01 -9.15922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47856e+04 -1.53050e+04 -1.25784e+05 3.18353e+04 -9.39486e+04 Temperature Pressure (bar) Constr. rmsd 3.04520e+02 3.99896e+01 2.05404e-04 DD step 35040999 load imb.: force 25.9% Step Time Lambda 35041000 700820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06778e+03 1.23593e+04 1.82002e+01 6.87186e+01 -9.15246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50315e+04 -1.53385e+04 -1.26381e+05 3.15472e+04 -9.48334e+04 Temperature Pressure (bar) Constr. rmsd 3.01764e+02 4.43822e+00 1.97054e-04 DD step 35041499 load imb.: force 18.9% Step Time Lambda 35041500 700830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26138e+03 1.24132e+04 4.35929e+01 5.59817e+01 -9.05789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49850e+04 -1.53894e+04 -1.25179e+05 3.08715e+04 -9.43077e+04 Temperature Pressure (bar) Constr. rmsd 2.95301e+02 1.31614e+02 1.95889e-04 DD step 35041999 load imb.: force 19.4% Step Time Lambda 35042000 700840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25565e+03 1.23376e+04 4.89915e+01 6.83586e+01 -9.14914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48135e+04 -1.53686e+04 -1.25963e+05 3.11743e+04 -9.47886e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 2.52043e+00 1.86264e-04 DD step 35042499 load imb.: force 20.5% Step Time Lambda 35042500 700850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05060e+03 1.21416e+04 3.34381e+01 7.16910e+01 -9.03919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45727e+04 -1.52141e+04 -1.24881e+05 3.16737e+04 -9.32078e+04 Temperature Pressure (bar) Constr. rmsd 3.02974e+02 -1.44760e+01 1.94188e-04 DD step 35042999 load imb.: force 23.4% Step Time Lambda 35043000 700860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97106e+03 1.22532e+04 1.94940e+01 5.13167e+01 -9.11067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44189e+04 -1.52854e+04 -1.25516e+05 3.10634e+04 -9.44525e+04 Temperature Pressure (bar) Constr. rmsd 2.97137e+02 -6.13269e+01 1.94670e-04 DD step 35043499 load imb.: force 24.4% Step Time Lambda 35043500 700870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04718e+03 1.22719e+04 3.18912e+01 8.37660e+01 -9.13306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48220e+04 -1.51965e+04 -1.25914e+05 3.15716e+04 -9.43428e+04 Temperature Pressure (bar) Constr. rmsd 3.01998e+02 5.16595e+01 2.03673e-04 DD step 35043999 load imb.: force 20.2% Step Time Lambda 35044000 700880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13144e+03 1.22526e+04 1.35355e+01 5.32533e+01 -9.09030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50712e+04 -1.53124e+04 -1.25836e+05 3.13689e+04 -9.44668e+04 Temperature Pressure (bar) Constr. rmsd 3.00059e+02 4.71689e+01 1.98889e-04 DD step 35044499 load imb.: force 19.5% Step Time Lambda 35044500 700890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96568e+03 1.23625e+04 2.93919e+01 9.10891e+01 -9.09258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52970e+04 -1.53038e+04 -1.26078e+05 3.13760e+04 -9.47019e+04 Temperature Pressure (bar) Constr. rmsd 3.00126e+02 -2.84098e+01 1.99496e-04 DD step 35044999 load imb.: force 17.3% Step Time Lambda 35045000 700900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08111e+03 1.22257e+04 1.56785e+01 5.04661e+01 -9.09885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50108e+04 -1.51959e+04 -1.25822e+05 3.18423e+04 -9.39799e+04 Temperature Pressure (bar) Constr. rmsd 3.04587e+02 -3.05345e+01 1.98058e-04 DD step 35045499 load imb.: force 23.0% Step Time Lambda 35045500 700910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95096e+03 1.23632e+04 2.25609e+01 5.48680e+01 -9.10810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44637e+04 -1.51874e+04 -1.25341e+05 3.10125e+04 -9.43280e+04 Temperature Pressure (bar) Constr. rmsd 2.96650e+02 -8.41635e+01 2.00617e-04 DD step 35045999 load imb.: force 21.4% Step Time Lambda 35046000 700920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14635e+03 1.23583e+04 2.60424e+01 6.14985e+01 -9.16342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47658e+04 -1.52951e+04 -1.26103e+05 3.11422e+04 -9.49608e+04 Temperature Pressure (bar) Constr. rmsd 2.97890e+02 -9.96992e+01 1.88673e-04 DD step 35046499 load imb.: force 22.0% Step Time Lambda 35046500 700930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17584e+03 1.23511e+04 2.05696e+01 5.72573e+01 -9.14571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47046e+04 -1.53515e+04 -1.25908e+05 3.15653e+04 -9.43431e+04 Temperature Pressure (bar) Constr. rmsd 3.01938e+02 2.67098e+01 1.98616e-04 DD step 35046999 load imb.: force 26.4% Step Time Lambda 35047000 700940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05026e+03 1.24929e+04 4.02699e+01 5.16496e+01 -9.09257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51231e+04 -1.53255e+04 -1.25739e+05 3.13185e+04 -9.44207e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 -2.64387e+01 2.11236e-04 DD step 35047499 load imb.: force 18.9% Step Time Lambda 35047500 700950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86576e+03 1.23880e+04 2.48807e+01 5.66261e+01 -9.09642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51880e+04 -1.52638e+04 -1.26081e+05 3.13032e+04 -9.47775e+04 Temperature Pressure (bar) Constr. rmsd 2.99431e+02 -1.18110e+01 2.09351e-04 DD step 35047999 load imb.: force 21.7% Step Time Lambda 35048000 700960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05269e+03 1.23482e+04 1.97435e+01 4.40523e+01 -9.07773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47848e+04 -1.53379e+04 -1.25435e+05 3.10425e+04 -9.43927e+04 Temperature Pressure (bar) Constr. rmsd 2.96937e+02 3.91974e+01 1.96923e-04 DD step 35048499 load imb.: force 19.1% Step Time Lambda 35048500 700970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31995e+03 1.23189e+04 4.47034e+01 5.91560e+01 -9.13222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45844e+04 -1.54368e+04 -1.25601e+05 3.18361e+04 -9.37645e+04 Temperature Pressure (bar) Constr. rmsd 3.04528e+02 -2.23614e+01 2.09687e-04 DD step 35048999 load imb.: force 19.8% Step Time Lambda 35049000 700980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93694e+03 1.22818e+04 3.18125e+01 6.54854e+01 -9.14300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51953e+04 -1.52455e+04 -1.26555e+05 3.17035e+04 -9.48512e+04 Temperature Pressure (bar) Constr. rmsd 3.03259e+02 -2.63580e+01 2.03532e-04 DD step 35049499 load imb.: force 20.7% Step Time Lambda 35049500 700990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10366e+03 1.23892e+04 3.21994e+01 7.37164e+01 -9.09140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50701e+04 -1.53848e+04 -1.25770e+05 3.12942e+04 -9.44760e+04 Temperature Pressure (bar) Constr. rmsd 2.99344e+02 -1.99908e+01 2.03036e-04 DD step 35049999 load imb.: force 23.3% Step Time Lambda 35050000 701000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95250e+03 1.24336e+04 2.86074e+01 5.53989e+01 -9.12981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51512e+04 -1.54320e+04 -1.26411e+05 3.11571e+04 -9.52541e+04 Temperature Pressure (bar) Constr. rmsd 2.98033e+02 2.15793e+01 1.88004e-04 DD step 35050499 load imb.: force 16.4% Step Time Lambda 35050500 701010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28757e+03 1.22822e+04 2.86853e+01 8.09724e+01 -9.13390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46141e+04 -1.53615e+04 -1.25635e+05 3.14501e+04 -9.41850e+04 Temperature Pressure (bar) Constr. rmsd 3.00836e+02 -1.21304e+02 1.98604e-04 DD step 35050999 load imb.: force 22.6% Step Time Lambda 35051000 701020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98455e+03 1.24278e+04 3.48440e+01 6.34154e+01 -9.12206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49810e+04 -1.53486e+04 -1.26040e+05 3.13722e+04 -9.46674e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 2.57121e+01 2.04830e-04 DD step 35051499 load imb.: force 19.5% Step Time Lambda 35051500 701030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07076e+03 1.24546e+04 3.21146e+01 5.83412e+01 -9.13771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56332e+04 -1.53972e+04 -1.26792e+05 3.08447e+04 -9.59470e+04 Temperature Pressure (bar) Constr. rmsd 2.95044e+02 -4.20457e+01 1.88702e-04 DD step 35051999 load imb.: force 20.3% Step Time Lambda 35052000 701040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97373e+03 1.22065e+04 2.56014e+01 6.93514e+01 -9.18198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47832e+04 -1.51547e+04 -1.26483e+05 3.12097e+04 -9.52729e+04 Temperature Pressure (bar) Constr. rmsd 2.98536e+02 4.05123e+01 1.89842e-04 DD step 35052499 load imb.: force 20.7% Step Time Lambda 35052500 701050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19209e+03 1.19654e+04 2.18774e+01 6.64616e+01 -9.11134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41224e+04 -1.52150e+04 -1.25205e+05 3.16948e+04 -9.35101e+04 Temperature Pressure (bar) Constr. rmsd 3.03176e+02 -5.01444e+01 1.93535e-04 DD step 35052999 load imb.: force 23.2% Step Time Lambda 35053000 701060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87776e+03 1.22654e+04 4.43832e+01 6.57497e+01 -9.04319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50513e+04 -1.52368e+04 -1.25467e+05 3.16318e+04 -9.38349e+04 Temperature Pressure (bar) Constr. rmsd 3.02573e+02 -2.71260e+01 2.01656e-04 DD step 35053499 load imb.: force 22.9% Step Time Lambda 35053500 701070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20397e+03 1.22322e+04 2.51992e+01 4.73182e+01 -9.11821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49878e+04 -1.54533e+04 -1.26115e+05 3.09281e+04 -9.51864e+04 Temperature Pressure (bar) Constr. rmsd 2.95843e+02 5.52262e+01 2.02460e-04 DD step 35053999 load imb.: force 21.0% Step Time Lambda 35054000 701080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03777e+03 1.23211e+04 5.71656e+01 5.96522e+01 -9.08660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50462e+04 -1.52559e+04 -1.25692e+05 3.16000e+04 -9.40924e+04 Temperature Pressure (bar) Constr. rmsd 3.02269e+02 9.35463e+01 2.11388e-04 DD step 35054499 load imb.: force 20.9% Step Time Lambda 35054500 701090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04308e+03 1.22959e+04 2.13915e+01 7.10193e+01 -9.15464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46816e+04 -1.52707e+04 -1.26067e+05 3.12212e+04 -9.48462e+04 Temperature Pressure (bar) Constr. rmsd 2.98646e+02 -2.07736e+00 2.05519e-04 DD step 35054999 load imb.: force 19.9% Step Time Lambda 35055000 701100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00424e+03 1.22707e+04 2.54439e+01 7.68238e+01 -9.08530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47583e+04 -1.53109e+04 -1.25545e+05 3.21448e+04 -9.34002e+04 Temperature Pressure (bar) Constr. rmsd 3.07481e+02 2.63995e+01 1.96788e-04 DD step 35055499 load imb.: force 24.9% Step Time Lambda 35055500 701110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13860e+03 1.20743e+04 2.90205e+01 6.59949e+01 -9.10221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51274e+04 -1.52752e+04 -1.26117e+05 3.15892e+04 -9.45276e+04 Temperature Pressure (bar) Constr. rmsd 3.02166e+02 1.08283e+01 2.06117e-04 DD step 35055999 load imb.: force 19.2% Step Time Lambda 35056000 701120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15611e+03 1.21758e+04 3.06740e+01 6.64412e+01 -9.13861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49868e+04 -1.52751e+04 -1.26219e+05 3.10514e+04 -9.51675e+04 Temperature Pressure (bar) Constr. rmsd 2.97022e+02 9.38352e+01 1.92172e-04 DD step 35056499 load imb.: force 21.4% Step Time Lambda 35056500 701130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15782e+03 1.20642e+04 3.54296e+01 3.86718e+01 -9.13530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47359e+04 -1.51774e+04 -1.25970e+05 3.12080e+04 -9.47622e+04 Temperature Pressure (bar) Constr. rmsd 2.98520e+02 6.42741e+00 1.90127e-04 DD step 35056999 load imb.: force 18.6% Step Time Lambda 35057000 701140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12995e+03 1.21429e+04 3.01849e+01 5.49454e+01 -9.11779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46223e+04 -1.51933e+04 -1.25636e+05 3.11294e+04 -9.45061e+04 Temperature Pressure (bar) Constr. rmsd 2.97768e+02 -7.80422e+01 1.88449e-04 DD step 35057499 load imb.: force 26.4% Step Time Lambda 35057500 701150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05458e+03 1.24320e+04 2.01920e+01 4.53926e+01 -9.14324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51968e+04 -1.55181e+04 -1.26595e+05 3.10112e+04 -9.55840e+04 Temperature Pressure (bar) Constr. rmsd 2.96637e+02 -4.46757e+01 1.90135e-04 DD step 35057999 load imb.: force 22.2% Step Time Lambda 35058000 701160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14032e+03 1.22189e+04 5.45230e+01 6.70445e+01 -9.13417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51296e+04 -1.52546e+04 -1.26245e+05 3.16155e+04 -9.46296e+04 Temperature Pressure (bar) Constr. rmsd 3.02418e+02 4.23633e+01 2.05002e-04 DD step 35058499 load imb.: force 23.7% Step Time Lambda 35058500 701170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10883e+03 1.23319e+04 1.85443e+01 4.43798e+01 -9.18925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49045e+04 -1.54278e+04 -1.26721e+05 3.14043e+04 -9.53168e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 -8.51832e+01 1.92203e-04 DD step 35058999 load imb.: force 21.2% Step Time Lambda 35059000 701180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14819e+03 1.22749e+04 3.37158e+01 5.31419e+01 -9.14935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46711e+04 -1.52999e+04 -1.25954e+05 3.15959e+04 -9.43586e+04 Temperature Pressure (bar) Constr. rmsd 3.02230e+02 -4.17918e+01 1.90464e-04 DD step 35059499 load imb.: force 21.6% Step Time Lambda 35059500 701190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99433e+03 1.20970e+04 3.32864e+01 4.62366e+01 -9.10738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41114e+04 -1.52452e+04 -1.25259e+05 3.14681e+04 -9.37914e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 -1.71786e+01 1.85636e-04 DD step 35059999 load imb.: force 22.2% Step Time Lambda 35060000 701200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15765e+03 1.22859e+04 2.89892e+01 6.09630e+01 -9.04180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52882e+04 -1.53341e+04 -1.25507e+05 3.14272e+04 -9.40796e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 9.44978e+01 1.97860e-04 DD step 35060499 load imb.: force 21.8% Step Time Lambda 35060500 701210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25238e+03 1.23121e+04 3.54792e+01 5.50623e+01 -9.14138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50619e+04 -1.54065e+04 -1.26227e+05 3.10690e+04 -9.51581e+04 Temperature Pressure (bar) Constr. rmsd 2.97190e+02 2.47195e+01 1.95691e-04 DD step 35060999 load imb.: force 18.3% Step Time Lambda 35061000 701220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06497e+03 1.24105e+04 4.05963e+01 5.30256e+01 -9.16238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51955e+04 -1.53430e+04 -1.26593e+05 3.14729e+04 -9.51203e+04 Temperature Pressure (bar) Constr. rmsd 3.01054e+02 5.80205e+01 1.92924e-04 DD step 35061499 load imb.: force 19.4% Step Time Lambda 35061500 701230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09800e+03 1.22300e+04 3.07353e+01 4.35684e+01 -9.07354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44341e+04 -1.52429e+04 -1.25010e+05 3.11808e+04 -9.38293e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 -1.00618e+02 2.01549e-04 DD step 35061999 load imb.: force 21.5% Step Time Lambda 35062000 701240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13983e+03 1.22708e+04 2.78300e+01 9.99554e+01 -9.12805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52229e+04 -1.53474e+04 -1.26312e+05 3.11862e+04 -9.51262e+04 Temperature Pressure (bar) Constr. rmsd 2.98311e+02 -1.24199e+00 1.82332e-04 DD step 35062499 load imb.: force 20.1% Step Time Lambda 35062500 701250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95487e+03 1.21811e+04 2.85601e+01 5.28420e+01 -9.16728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47172e+04 -1.51603e+04 -1.26333e+05 3.13934e+04 -9.49395e+04 Temperature Pressure (bar) Constr. rmsd 3.00293e+02 -8.82205e+01 1.96080e-04 DD step 35062999 load imb.: force 20.7% Step Time Lambda 35063000 701260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85511e+03 1.22160e+04 2.38926e+01 4.42481e+01 -9.11762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49340e+04 -1.51826e+04 -1.26154e+05 3.12879e+04 -9.48656e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 -4.33576e+01 1.83864e-04 DD step 35063499 load imb.: force 21.0% Step Time Lambda 35063500 701270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16926e+03 1.23215e+04 5.30897e+01 5.47416e+01 -9.17919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.52763e+04 -1.26193e+05 3.15491e+04 -9.46439e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 1.63233e+01 1.96177e-04 DD step 35063999 load imb.: force 21.9% Step Time Lambda 35064000 701280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07495e+03 1.21708e+04 2.38943e+01 5.25110e+01 -9.10876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45750e+04 -1.52490e+04 -1.25590e+05 3.16619e+04 -9.39276e+04 Temperature Pressure (bar) Constr. rmsd 3.02862e+02 7.19161e+01 1.96865e-04 DD step 35064499 load imb.: force 22.7% Step Time Lambda 35064500 701290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12925e+03 1.24087e+04 2.05924e+01 6.64811e+01 -9.11841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56219e+04 -1.52112e+04 -1.26392e+05 3.12382e+04 -9.51539e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 3.39517e+01 1.94470e-04 DD step 35064999 load imb.: force 21.2% Step Time Lambda 35065000 701300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23634e+03 1.23108e+04 4.07361e+01 6.75756e+01 -9.16679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46228e+04 -1.52399e+04 -1.25875e+05 3.14078e+04 -9.44673e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 2.15197e+00 1.91149e-04 DD step 35065499 load imb.: force 22.1% Step Time Lambda 35065500 701310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96134e+03 1.23240e+04 3.91485e+01 4.28145e+01 -9.10008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50628e+04 -1.52575e+04 -1.25954e+05 3.08530e+04 -9.51009e+04 Temperature Pressure (bar) Constr. rmsd 2.95124e+02 -5.83662e+01 1.83712e-04 DD step 35065999 load imb.: force 22.3% Step Time Lambda 35066000 701320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91043e+03 1.23316e+04 4.69650e+01 4.85834e+01 -9.12523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51891e+04 -1.52130e+04 -1.26317e+05 3.18716e+04 -9.44452e+04 Temperature Pressure (bar) Constr. rmsd 3.04867e+02 1.96763e+00 1.99286e-04 DD step 35066499 load imb.: force 18.3% Step Time Lambda 35066500 701330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04726e+03 1.23000e+04 2.33744e+01 4.92725e+01 -9.12974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48798e+04 -1.53135e+04 -1.26071e+05 3.15678e+04 -9.45030e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 8.64198e+01 2.00936e-04 DD step 35066999 load imb.: force 20.8% Step Time Lambda 35067000 701340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00431e+03 1.21290e+04 1.36763e+01 6.67606e+01 -9.12018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49823e+04 -1.53055e+04 -1.26276e+05 3.13261e+04 -9.49497e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 1.27023e+01 1.99275e-04 DD step 35067499 load imb.: force 19.2% Step Time Lambda 35067500 701350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20473e+03 1.23618e+04 1.88018e+01 6.69295e+01 -9.12017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50724e+04 -1.53511e+04 -1.25973e+05 3.10027e+04 -9.49702e+04 Temperature Pressure (bar) Constr. rmsd 2.96556e+02 -8.92085e-01 2.01515e-04 DD step 35067999 load imb.: force 18.3% Step Time Lambda 35068000 701360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30214e+03 1.24869e+04 3.19552e+01 6.33440e+01 -9.14673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56030e+04 -1.54564e+04 -1.26642e+05 3.15619e+04 -9.50805e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 2.16937e+01 1.95642e-04 DD step 35068499 load imb.: force 17.8% Step Time Lambda 35068500 701370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12719e+03 1.23330e+04 2.44876e+01 5.79363e+01 -9.11818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47107e+04 -1.52455e+04 -1.25595e+05 3.17033e+04 -9.38921e+04 Temperature Pressure (bar) Constr. rmsd 3.03258e+02 7.71303e+01 2.03768e-04 DD step 35068999 load imb.: force 21.1% Step Time Lambda 35069000 701380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13155e+03 1.20438e+04 2.09725e+01 4.21126e+01 -9.15710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38213e+04 -1.51829e+04 -1.25337e+05 3.09570e+04 -9.43799e+04 Temperature Pressure (bar) Constr. rmsd 2.96119e+02 -7.90242e+01 1.95344e-04 DD step 35069499 load imb.: force 20.9% Step Time Lambda 35069500 701390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16405e+03 1.20560e+04 2.51467e+01 6.79873e+01 -9.11641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44573e+04 -1.51512e+04 -1.25459e+05 3.14840e+04 -9.39754e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 -3.71211e+01 2.04220e-04 DD step 35069999 load imb.: force 19.6% Step Time Lambda 35070000 701400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85355e+03 1.21816e+04 2.22255e+01 5.84253e+01 -9.15051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47397e+04 -1.53108e+04 -1.26440e+05 3.13074e+04 -9.51323e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 6.64300e+01 1.92316e-04 DD step 35070499 load imb.: force 21.9% Step Time Lambda 35070500 701410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17483e+03 1.22956e+04 3.61046e+01 4.39486e+01 -9.09579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49568e+04 -1.52974e+04 -1.25662e+05 3.15148e+04 -9.41469e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 9.46947e+01 1.98188e-04 DD step 35070999 load imb.: force 21.0% Step Time Lambda 35071000 701420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46911e+03 1.23794e+04 3.01763e+01 6.27216e+01 -9.17543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51281e+04 -1.53691e+04 -1.26310e+05 3.19244e+04 -9.43857e+04 Temperature Pressure (bar) Constr. rmsd 3.05372e+02 -5.46421e+01 1.93994e-04 DD step 35071499 load imb.: force 23.1% Step Time Lambda 35071500 701430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07893e+03 1.23204e+04 1.64734e+01 5.23648e+01 -9.15933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50496e+04 -1.53695e+04 -1.26544e+05 3.15186e+04 -9.50255e+04 Temperature Pressure (bar) Constr. rmsd 3.01491e+02 -2.13439e+01 2.02722e-04 DD step 35071999 load imb.: force 19.2% Step Time Lambda 35072000 701440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20368e+03 1.21094e+04 2.43960e+01 7.69190e+01 -9.15177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44932e+04 -1.52514e+04 -1.25848e+05 3.13332e+04 -9.45147e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 1.34361e+01 1.91309e-04 DD step 35072499 load imb.: force 21.6% Step Time Lambda 35072500 701450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10150e+03 1.22232e+04 3.02334e+01 5.06703e+01 -9.20860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46103e+04 -1.53290e+04 -1.26620e+05 3.15651e+04 -9.50546e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 7.12396e+01 1.93532e-04 DD step 35072999 load imb.: force 28.3% Step Time Lambda 35073000 701460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22372e+03 1.22724e+04 1.88640e+01 5.35877e+01 -9.18622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.53522e+04 -1.26316e+05 3.12470e+04 -9.50688e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 2.66945e+01 2.05685e-04 DD step 35073499 load imb.: force 17.0% Step Time Lambda 35073500 701470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92269e+03 1.20215e+04 1.49966e+01 7.38392e+01 -9.20248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47894e+04 -1.52410e+04 -1.27022e+05 3.11130e+04 -9.59092e+04 Temperature Pressure (bar) Constr. rmsd 2.97611e+02 -1.09839e+02 1.98148e-04 DD step 35073999 load imb.: force 19.2% Step Time Lambda 35074000 701480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93829e+03 1.20926e+04 2.20193e+01 4.72666e+01 -9.14185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45637e+04 -1.52226e+04 -1.26105e+05 3.10555e+04 -9.50491e+04 Temperature Pressure (bar) Constr. rmsd 2.97061e+02 1.94837e+01 1.96818e-04 DD step 35074499 load imb.: force 20.7% Step Time Lambda 35074500 701490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04661e+03 1.23971e+04 2.30198e+01 3.99093e+01 -9.16180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48643e+04 -1.53219e+04 -1.26298e+05 3.10118e+04 -9.52858e+04 Temperature Pressure (bar) Constr. rmsd 2.96643e+02 -4.05048e+01 1.93909e-04 DD step 35074999 load imb.: force 25.5% Step Time Lambda 35075000 701500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05789e+03 1.21973e+04 2.06031e+01 6.76389e+01 -9.11625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45739e+04 -1.52857e+04 -1.25679e+05 3.14104e+04 -9.42683e+04 Temperature Pressure (bar) Constr. rmsd 3.00456e+02 -6.68645e+00 1.91925e-04 DD step 35075499 load imb.: force 17.4% Step Time Lambda 35075500 701510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11072e+03 1.24817e+04 2.47835e+01 6.02775e+01 -9.14606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48938e+04 -1.53200e+04 -1.25997e+05 3.12373e+04 -9.47595e+04 Temperature Pressure (bar) Constr. rmsd 2.98800e+02 4.53008e+01 1.97135e-04 DD step 35075999 load imb.: force 19.8% Step Time Lambda 35076000 701520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17796e+03 1.24347e+04 2.66142e+01 4.41928e+01 -9.14477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51880e+04 -1.53833e+04 -1.26336e+05 3.12312e+04 -9.51045e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -5.68989e+01 1.95320e-04 DD step 35076499 load imb.: force 20.2% Step Time Lambda 35076500 701530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03012e+03 1.23354e+04 2.07685e+01 6.64945e+01 -9.15290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52096e+04 -1.53698e+04 -1.26656e+05 3.11166e+04 -9.55389e+04 Temperature Pressure (bar) Constr. rmsd 2.97645e+02 1.17659e+02 1.91036e-04 DD step 35076999 load imb.: force 19.6% Step Time Lambda 35077000 701540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95518e+03 1.22727e+04 2.83628e+01 3.82786e+01 -9.16341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43850e+04 -1.52057e+04 -1.25930e+05 3.14890e+04 -9.44412e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 -3.64106e+01 1.97156e-04 DD step 35077499 load imb.: force 17.7% Step Time Lambda 35077500 701550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01505e+03 1.21982e+04 2.79007e+01 6.83156e+01 -9.09550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48980e+04 -1.52259e+04 -1.25769e+05 3.11939e+04 -9.45755e+04 Temperature Pressure (bar) Constr. rmsd 2.98385e+02 -1.48016e+01 1.92884e-04 DD step 35077999 load imb.: force 19.6% Step Time Lambda 35078000 701560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17978e+03 1.23255e+04 2.79681e+01 8.37115e+01 -9.10356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49528e+04 -1.53920e+04 -1.25763e+05 3.12036e+04 -9.45599e+04 Temperature Pressure (bar) Constr. rmsd 2.98477e+02 4.41408e+01 1.98033e-04 DD step 35078499 load imb.: force 19.9% Step Time Lambda 35078500 701570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05153e+03 1.25323e+04 3.03616e+01 5.46931e+01 -9.09845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52954e+04 -1.53563e+04 -1.25967e+05 3.16052e+04 -9.43622e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 2.42953e+01 2.05876e-04 DD step 35078999 load imb.: force 21.8% Step Time Lambda 35079000 701580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12782e+03 1.20639e+04 3.16078e+01 4.58476e+01 -9.09648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44299e+04 -1.51555e+04 -1.25281e+05 3.13361e+04 -9.39450e+04 Temperature Pressure (bar) Constr. rmsd 2.99745e+02 2.42712e+01 1.80918e-04 DD step 35079499 load imb.: force 21.7% Step Time Lambda 35079500 701590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86989e+03 1.23615e+04 2.35558e+01 5.12021e+01 -9.11339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50154e+04 -1.51890e+04 -1.26032e+05 3.11713e+04 -9.48609e+04 Temperature Pressure (bar) Constr. rmsd 2.98169e+02 1.82272e+01 1.98380e-04 DD step 35079999 load imb.: force 19.9% Step Time Lambda 35080000 701600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14014e+03 1.24155e+04 2.69742e+01 5.32860e+01 -9.14158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53502e+04 -1.54265e+04 -1.26557e+05 3.15761e+04 -9.49805e+04 Temperature Pressure (bar) Constr. rmsd 3.02041e+02 3.03069e+01 2.04348e-04 DD step 35080499 load imb.: force 20.1% Step Time Lambda 35080500 701610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93767e+03 1.23706e+04 4.11064e+01 6.00482e+01 -9.12274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52171e+04 -1.52894e+04 -1.26325e+05 3.11109e+04 -9.52136e+04 Temperature Pressure (bar) Constr. rmsd 2.97591e+02 8.40895e+01 1.91932e-04 DD step 35080999 load imb.: force 16.7% Step Time Lambda 35081000 701620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10731e+03 1.21930e+04 1.78278e+01 6.86057e+01 -9.13598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41789e+04 -1.52076e+04 -1.25360e+05 3.11596e+04 -9.41999e+04 Temperature Pressure (bar) Constr. rmsd 2.98057e+02 -1.16410e+01 1.93895e-04 DD step 35081499 load imb.: force 23.4% Step Time Lambda 35081500 701630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12668e+03 1.24288e+04 3.48458e+01 7.70771e+01 -9.16494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47171e+04 -1.53210e+04 -1.26020e+05 3.11378e+04 -9.48822e+04 Temperature Pressure (bar) Constr. rmsd 2.97849e+02 -4.69851e+01 1.93032e-04 DD step 35081999 load imb.: force 25.3% Step Time Lambda 35082000 701640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14882e+03 1.22943e+04 3.81134e+01 4.65017e+01 -9.09777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43325e+04 -1.53735e+04 -1.25156e+05 3.14075e+04 -9.37485e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 4.73833e+00 1.98142e-04 DD step 35082499 load imb.: force 19.5% Step Time Lambda 35082500 701650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90491e+03 1.22756e+04 2.24192e+01 5.44319e+01 -9.08880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45980e+04 -1.51160e+04 -1.25345e+05 3.11803e+04 -9.41644e+04 Temperature Pressure (bar) Constr. rmsd 2.98255e+02 -8.81103e+01 1.92384e-04 DD step 35082999 load imb.: force 17.0% Step Time Lambda 35083000 701660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34829e+03 1.22567e+04 1.78874e+01 5.66138e+01 -9.09512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50048e+04 -1.53230e+04 -1.25600e+05 3.09834e+04 -9.46161e+04 Temperature Pressure (bar) Constr. rmsd 2.96371e+02 8.91688e+01 2.02931e-04 DD step 35083499 load imb.: force 19.0% Step Time Lambda 35083500 701670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07279e+03 1.22961e+04 3.49929e+01 7.39754e+01 -9.10056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47391e+04 -1.51917e+04 -1.25459e+05 3.07356e+04 -9.47229e+04 Temperature Pressure (bar) Constr. rmsd 2.94001e+02 8.36857e+01 2.06632e-04 DD step 35083999 load imb.: force 18.7% Step Time Lambda 35084000 701680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06233e+03 1.20613e+04 2.55805e+01 7.24668e+01 -9.18938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50971e+04 -1.52004e+04 -1.26970e+05 3.15042e+04 -9.54655e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 2.53896e+01 1.94400e-04 DD step 35084499 load imb.: force 21.4% Step Time Lambda 35084500 701690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90059e+03 1.23221e+04 2.26194e+01 5.06894e+01 -9.06481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48300e+04 -1.51854e+04 -1.25368e+05 3.12877e+04 -9.40798e+04 Temperature Pressure (bar) Constr. rmsd 2.99282e+02 4.19250e+01 1.90861e-04 DD step 35084999 load imb.: force 21.8% Step Time Lambda 35085000 701700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00332e+03 1.20084e+04 3.77290e+01 4.76708e+01 -9.12606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47125e+04 -1.50994e+04 -1.25975e+05 3.13255e+04 -9.46499e+04 Temperature Pressure (bar) Constr. rmsd 2.99644e+02 1.28159e+02 2.03164e-04 DD step 35085499 load imb.: force 19.8% Step Time Lambda 35085500 701710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01090e+03 1.19396e+04 1.97340e+01 5.39089e+01 -9.14743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41898e+04 -1.50724e+04 -1.25712e+05 3.12515e+04 -9.44608e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 5.80966e+01 1.90733e-04 DD step 35085999 load imb.: force 23.7% Step Time Lambda 35086000 701720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03681e+03 1.23200e+04 4.70568e+01 6.35783e+01 -9.17040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46621e+04 -1.52653e+04 -1.26164e+05 3.11391e+04 -9.50249e+04 Temperature Pressure (bar) Constr. rmsd 2.97861e+02 2.19987e+01 1.82758e-04 DD step 35086499 load imb.: force 24.1% Step Time Lambda 35086500 701730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02484e+03 1.23281e+04 3.79786e+01 6.22967e+01 -9.10189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51047e+04 -1.52959e+04 -1.25966e+05 3.16127e+04 -9.43536e+04 Temperature Pressure (bar) Constr. rmsd 3.02391e+02 7.36179e+01 1.94457e-04 DD step 35086999 load imb.: force 22.0% Step Time Lambda 35087000 701740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14682e+03 1.23039e+04 2.38150e+01 6.52009e+01 -9.10636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46103e+04 -1.52949e+04 -1.25429e+05 3.14021e+04 -9.40270e+04 Temperature Pressure (bar) Constr. rmsd 3.00376e+02 -4.26521e+01 1.89043e-04 DD step 35087499 load imb.: force 16.5% Step Time Lambda 35087500 701750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04902e+03 1.20127e+04 3.21182e+01 5.94053e+01 -9.11839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51377e+04 -1.52660e+04 -1.26434e+05 3.14625e+04 -9.49718e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 -5.36218e+01 1.91597e-04 DD step 35087999 load imb.: force 20.3% Step Time Lambda 35088000 701760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01774e+03 1.22196e+04 1.83935e+01 4.13056e+01 -9.14964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47182e+04 -1.52503e+04 -1.26168e+05 3.13996e+04 -9.47682e+04 Temperature Pressure (bar) Constr. rmsd 3.00353e+02 -6.30911e+00 1.87216e-04 DD step 35088499 load imb.: force 19.4% Step Time Lambda 35088500 701770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36999e+03 1.23171e+04 4.21887e+01 4.31813e+01 -9.13486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46693e+04 -1.53442e+04 -1.25590e+05 3.15439e+04 -9.40458e+04 Temperature Pressure (bar) Constr. rmsd 3.01733e+02 1.26344e+01 2.08359e-04 DD step 35088999 load imb.: force 20.5% Step Time Lambda 35089000 701780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25013e+03 1.19885e+04 4.11108e+01 5.68678e+01 -9.18042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46232e+04 -1.51216e+04 -1.26213e+05 3.15371e+04 -9.46754e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 1.21159e+02 2.01506e-04 DD step 35089499 load imb.: force 19.1% Step Time Lambda 35089500 701790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10208e+03 1.23666e+04 2.94530e+01 6.56697e+01 -9.13680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48474e+04 -1.54622e+04 -1.26114e+05 3.11267e+04 -9.49871e+04 Temperature Pressure (bar) Constr. rmsd 2.97742e+02 -1.07935e+02 1.88263e-04 DD step 35089999 load imb.: force 16.5% Step Time Lambda 35090000 701800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29745e+03 1.21711e+04 4.19590e+01 8.68013e+01 -9.11616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48251e+04 -1.52829e+04 -1.25672e+05 3.10982e+04 -9.45740e+04 Temperature Pressure (bar) Constr. rmsd 2.97470e+02 -3.19884e+01 1.90275e-04 DD step 35090499 load imb.: force 20.7% Step Time Lambda 35090500 701810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05028e+03 1.20200e+04 3.35890e+01 5.79710e+01 -9.14788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42256e+04 -1.50900e+04 -1.25633e+05 3.19903e+04 -9.36422e+04 Temperature Pressure (bar) Constr. rmsd 3.06003e+02 -5.15815e+01 2.03971e-04 DD step 35090999 load imb.: force 22.1% Step Time Lambda 35091000 701820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27824e+03 1.24842e+04 4.07024e+01 5.85403e+01 -9.16558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53908e+04 -1.53679e+04 -1.26553e+05 3.13261e+04 -9.52267e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 -3.91875e+01 1.95126e-04 DD step 35091499 load imb.: force 18.1% Step Time Lambda 35091500 701830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17150e+03 1.21798e+04 3.17771e+01 7.26534e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53793e+04 -1.52703e+04 -1.26490e+05 3.12950e+04 -9.51949e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 -5.92888e+01 1.94690e-04 DD step 35091999 load imb.: force 17.6% Step Time Lambda 35092000 701840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06087e+03 1.23647e+04 3.34746e+01 6.85827e+01 -9.10612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50674e+04 -1.53419e+04 -1.25943e+05 3.14614e+04 -9.44816e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 3.21666e+01 1.99106e-04 DD step 35092499 load imb.: force 18.6% Step Time Lambda 35092500 701850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11331e+03 1.20214e+04 2.42302e+01 4.28163e+01 -9.08587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40282e+04 -1.51533e+04 -1.24838e+05 3.13211e+04 -9.35172e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 3.54507e+01 1.99008e-04 DD step 35092999 load imb.: force 19.5% Step Time Lambda 35093000 701860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17601e+03 1.20096e+04 4.67618e+01 5.58476e+01 -9.18525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44349e+04 -1.50700e+04 -1.26069e+05 3.15792e+04 -9.44900e+04 Temperature Pressure (bar) Constr. rmsd 3.02071e+02 -3.34226e+01 2.02206e-04 DD step 35093499 load imb.: force 19.2% Step Time Lambda 35093500 701870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02508e+03 1.22974e+04 2.92309e+01 6.62051e+01 -9.06930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53220e+04 -1.52605e+04 -1.25858e+05 3.14266e+04 -9.44310e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 -7.16446e+01 1.92929e-04 DD step 35093999 load imb.: force 18.8% Step Time Lambda 35094000 701880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06052e+03 1.23275e+04 3.01880e+01 5.05135e+01 -9.09483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51005e+04 -1.52848e+04 -1.25865e+05 3.10603e+04 -9.48045e+04 Temperature Pressure (bar) Constr. rmsd 2.97107e+02 -3.52078e+01 1.86562e-04 DD step 35094499 load imb.: force 19.4% Step Time Lambda 35094500 701890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21187e+03 1.21561e+04 2.82226e+01 8.57705e+01 -9.14631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41133e+04 -1.52326e+04 -1.25327e+05 3.14166e+04 -9.39105e+04 Temperature Pressure (bar) Constr. rmsd 3.00515e+02 -3.70242e+01 1.92202e-04 DD step 35094999 load imb.: force 22.9% Step Time Lambda 35095000 701900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23238e+03 1.23364e+04 4.15754e+01 6.49229e+01 -9.11315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50972e+04 -1.55173e+04 -1.26071e+05 3.16275e+04 -9.44432e+04 Temperature Pressure (bar) Constr. rmsd 3.02532e+02 -6.86463e+01 2.04531e-04 DD step 35095499 load imb.: force 17.9% Step Time Lambda 35095500 701910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07572e+03 1.22735e+04 3.41125e+01 8.51353e+01 -9.07897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50697e+04 -1.53039e+04 -1.25695e+05 3.12190e+04 -9.44759e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 -1.28503e+01 1.82044e-04 DD step 35095999 load imb.: force 20.9% Step Time Lambda 35096000 701920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99988e+03 1.21085e+04 2.07733e+01 7.14168e+01 -9.09819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48924e+04 -1.51718e+04 -1.25846e+05 3.15032e+04 -9.43424e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 5.94610e+01 1.98590e-04 DD step 35096499 load imb.: force 22.3% Step Time Lambda 35096500 701930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18354e+03 1.20263e+04 2.40919e+01 6.60842e+01 -9.08309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39420e+04 -1.52329e+04 -1.24706e+05 3.18149e+04 -9.28909e+04 Temperature Pressure (bar) Constr. rmsd 3.04325e+02 2.90194e+01 1.98559e-04 DD step 35096999 load imb.: force 19.7% Step Time Lambda 35097000 701940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31008e+03 1.22212e+04 2.38592e+01 7.64995e+01 -9.12075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46542e+04 -1.53394e+04 -1.25569e+05 3.12869e+04 -9.42825e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 -2.89806e+01 1.93214e-04 DD step 35097499 load imb.: force 19.9% Step Time Lambda 35097500 701950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08266e+03 1.21993e+04 2.71136e+01 5.27309e+01 -9.07854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51563e+04 -1.53157e+04 -1.25896e+05 3.15475e+04 -9.43481e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 7.85520e+01 2.00488e-04 DD step 35097999 load imb.: force 19.4% Step Time Lambda 35098000 701960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00758e+03 1.18847e+04 2.57460e+01 5.92685e+01 -9.13022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43756e+04 -1.51457e+04 -1.25846e+05 3.15395e+04 -9.43067e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 2.92100e+01 1.90231e-04 DD step 35098499 load imb.: force 18.7% Step Time Lambda 35098500 701970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84670e+03 1.21632e+04 4.71600e+01 5.94500e+01 -9.10371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44423e+04 -1.52076e+04 -1.25570e+05 3.10862e+04 -9.44843e+04 Temperature Pressure (bar) Constr. rmsd 2.97355e+02 -3.88293e+01 1.89239e-04 DD step 35098999 load imb.: force 21.6% Step Time Lambda 35099000 701980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88300e+03 1.21928e+04 3.34522e+01 7.07589e+01 -9.09536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53443e+04 -1.52461e+04 -1.26364e+05 3.11832e+04 -9.51807e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 -1.13112e+01 1.99401e-04 DD step 35099499 load imb.: force 20.2% Step Time Lambda 35099500 701990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09655e+03 1.25211e+04 2.02078e+01 7.31157e+01 -9.16403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53904e+04 -1.54498e+04 -1.26769e+05 3.14785e+04 -9.52910e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 1.05262e+01 2.01959e-04 DD step 35099999 load imb.: force 19.3% Step Time Lambda 35100000 702000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21983e+03 1.21729e+04 2.18511e+01 6.67362e+01 -9.20527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47730e+04 -1.53208e+04 -1.26665e+05 3.15666e+04 -9.50987e+04 Temperature Pressure (bar) Constr. rmsd 3.01950e+02 6.85757e+00 1.99268e-04 DD step 35100499 load imb.: force 19.6% Step Time Lambda 35100500 702010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24955e+03 1.22718e+04 2.83620e+01 8.86054e+01 -9.10197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45437e+04 -1.52951e+04 -1.25220e+05 3.12294e+04 -9.39908e+04 Temperature Pressure (bar) Constr. rmsd 2.98724e+02 -6.47730e+01 1.96311e-04 DD step 35100999 load imb.: force 19.4% Step Time Lambda 35101000 702020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91250e+03 1.22414e+04 4.44832e+01 4.92288e+01 -9.15165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42034e+04 -1.51861e+04 -1.25658e+05 3.19690e+04 -9.36893e+04 Temperature Pressure (bar) Constr. rmsd 3.05799e+02 -3.10670e+01 1.99218e-04 DD step 35101499 load imb.: force 18.7% Step Time Lambda 35101500 702030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89530e+03 1.23744e+04 3.01177e+01 4.74379e+01 -9.14928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47784e+04 -1.53649e+04 -1.26289e+05 3.09761e+04 -9.53128e+04 Temperature Pressure (bar) Constr. rmsd 2.96301e+02 2.08751e+01 1.85971e-04 DD step 35101999 load imb.: force 18.8% Step Time Lambda 35102000 702040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06120e+03 1.23942e+04 1.76595e+01 6.11387e+01 -9.13258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45933e+04 -1.53666e+04 -1.25751e+05 3.18281e+04 -9.39234e+04 Temperature Pressure (bar) Constr. rmsd 3.04451e+02 -5.49601e+01 1.95805e-04 DD step 35102499 load imb.: force 22.9% Step Time Lambda 35102500 702050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25775e+03 1.23685e+04 3.59734e+01 5.46533e+01 -9.16027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47682e+04 -1.53291e+04 -1.25983e+05 3.14593e+04 -9.45239e+04 Temperature Pressure (bar) Constr. rmsd 3.00924e+02 -5.14482e+01 1.96360e-04 DD step 35102999 load imb.: force 21.1% Step Time Lambda 35103000 702060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12531e+03 1.21192e+04 3.48391e+01 6.40347e+01 -9.09735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43431e+04 -1.51930e+04 -1.25166e+05 3.14026e+04 -9.37636e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 -6.30757e+00 1.92219e-04 DD step 35103499 load imb.: force 24.2% Step Time Lambda 35103500 702070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99242e+03 1.22599e+04 2.97070e+01 7.40170e+01 -9.09835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45451e+04 -1.52146e+04 -1.25387e+05 3.15631e+04 -9.38240e+04 Temperature Pressure (bar) Constr. rmsd 3.01916e+02 -7.03754e+01 1.97053e-04 DD step 35103999 load imb.: force 22.5% Step Time Lambda 35104000 702080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20063e+03 1.22766e+04 2.00245e+01 6.10664e+01 -9.14164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44396e+04 -1.51985e+04 -1.25496e+05 3.11390e+04 -9.43571e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 -3.82951e+01 2.01021e-04 DD step 35104499 load imb.: force 18.0% Step Time Lambda 35104500 702090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79149e+03 1.22641e+04 3.80902e+01 7.19836e+01 -9.07839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44718e+04 -1.51904e+04 -1.25280e+05 3.12316e+04 -9.40488e+04 Temperature Pressure (bar) Constr. rmsd 2.98745e+02 2.71481e+00 2.06070e-04 DD step 35104999 load imb.: force 20.7% Step Time Lambda 35105000 702100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05525e+03 1.21711e+04 2.73908e+01 6.77700e+01 -9.14331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50606e+04 -1.53041e+04 -1.26476e+05 3.13102e+04 -9.51661e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 3.44152e+01 1.94388e-04 DD step 35105499 load imb.: force 22.8% Step Time Lambda 35105500 702110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12278e+03 1.23212e+04 3.38461e+01 5.67814e+01 -9.14831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44682e+04 -1.52518e+04 -1.25669e+05 3.14263e+04 -9.42422e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -5.75606e+01 1.90514e-04 DD step 35105999 load imb.: force 18.1% Step Time Lambda 35106000 702120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02789e+03 1.20271e+04 2.18653e+01 6.44482e+01 -9.11398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46303e+04 -1.51310e+04 -1.25760e+05 3.14032e+04 -9.43565e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 -5.71304e+01 1.88378e-04 DD step 35106499 load imb.: force 19.0% Step Time Lambda 35106500 702130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18657e+03 1.22727e+04 1.33932e+01 6.43425e+01 -9.07532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51268e+04 -1.52752e+04 -1.25618e+05 3.10233e+04 -9.45949e+04 Temperature Pressure (bar) Constr. rmsd 2.96753e+02 6.05951e+01 1.92141e-04 DD step 35106999 load imb.: force 21.7% Step Time Lambda 35107000 702140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00532e+03 1.22390e+04 3.21843e+01 7.31783e+01 -9.15444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38268e+04 -1.52313e+04 -1.25253e+05 3.16461e+04 -9.36066e+04 Temperature Pressure (bar) Constr. rmsd 3.02710e+02 -8.04962e+01 1.87775e-04 DD step 35107499 load imb.: force 18.3% Step Time Lambda 35107500 702150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99662e+03 1.21255e+04 1.96233e+01 5.88345e+01 -9.14743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44320e+04 -1.51291e+04 -1.25835e+05 3.13387e+04 -9.44962e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 -4.61131e+01 1.94974e-04 DD step 35107999 load imb.: force 21.1% Step Time Lambda 35108000 702160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10212e+03 1.22413e+04 4.66203e+01 4.09002e+01 -9.18412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46156e+04 -1.51896e+04 -1.26215e+05 3.15958e+04 -9.46196e+04 Temperature Pressure (bar) Constr. rmsd 3.02230e+02 -1.08243e+02 1.95628e-04 DD step 35108499 load imb.: force 19.3% Step Time Lambda 35108500 702170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08841e+03 1.22941e+04 2.26896e+01 7.65981e+01 -9.07777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58096e+04 -1.53253e+04 -1.26431e+05 3.11178e+04 -9.53130e+04 Temperature Pressure (bar) Constr. rmsd 2.97657e+02 8.90192e+01 2.06786e-04 DD step 35108999 load imb.: force 20.8% Step Time Lambda 35109000 702180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04759e+03 1.22563e+04 2.65617e+01 5.61076e+01 -9.19926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47600e+04 -1.53020e+04 -1.26668e+05 3.11742e+04 -9.54939e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 -9.88221e+01 2.02580e-04 DD step 35109499 load imb.: force 19.0% Step Time Lambda 35109500 702190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14167e+03 1.20830e+04 2.42531e+01 5.43405e+01 -9.10745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49450e+04 -1.53179e+04 -1.26034e+05 3.11377e+04 -9.48964e+04 Temperature Pressure (bar) Constr. rmsd 2.97848e+02 1.54491e+02 1.92082e-04 DD step 35109999 load imb.: force 20.7% Step Time Lambda 35110000 702200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14721e+03 1.24985e+04 2.43835e+01 6.56416e+01 -9.12588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58088e+04 -1.54894e+04 -1.26821e+05 3.10599e+04 -9.57613e+04 Temperature Pressure (bar) Constr. rmsd 2.97103e+02 3.96458e+01 2.07687e-04 DD step 35110499 load imb.: force 19.6% Step Time Lambda 35110500 702210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08793e+03 1.21659e+04 2.90848e+01 7.42726e+01 -9.20595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47096e+04 -1.52061e+04 -1.26618e+05 3.13330e+04 -9.52851e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 2.67945e+01 2.05170e-04 DD step 35110999 load imb.: force 19.3% Step Time Lambda 35111000 702220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04952e+03 1.22457e+04 3.42903e+01 8.14577e+01 -9.15519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50845e+04 -1.53558e+04 -1.26581e+05 3.12073e+04 -9.53739e+04 Temperature Pressure (bar) Constr. rmsd 2.98513e+02 6.57785e+01 1.89082e-04 DD step 35111499 load imb.: force 18.4% Step Time Lambda 35111500 702230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89523e+03 1.23089e+04 2.93614e+01 5.14527e+01 -9.13803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47371e+04 -1.52066e+04 -1.26039e+05 3.16328e+04 -9.44062e+04 Temperature Pressure (bar) Constr. rmsd 3.02583e+02 -5.12398e+01 2.03048e-04 DD step 35111999 load imb.: force 19.5% Step Time Lambda 35112000 702240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94042e+03 1.23503e+04 3.17083e+01 6.87826e+01 -9.09977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56747e+04 -1.52964e+04 -1.26578e+05 3.10416e+04 -9.55360e+04 Temperature Pressure (bar) Constr. rmsd 2.96928e+02 -2.72404e+01 1.92752e-04 DD step 35112499 load imb.: force 21.1% Step Time Lambda 35112500 702250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17344e+03 1.21705e+04 1.72402e+01 8.44244e+01 -9.08806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48464e+04 -1.52517e+04 -1.25533e+05 3.14112e+04 -9.41218e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 4.28070e+00 1.95973e-04 DD step 35112999 load imb.: force 21.5% Step Time Lambda 35113000 702260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99794e+03 1.21695e+04 2.95697e+01 5.31674e+01 -9.05911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48680e+04 -1.52402e+04 -1.25449e+05 3.15011e+04 -9.39480e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 7.17783e+01 2.06911e-04 DD step 35113499 load imb.: force 20.5% Step Time Lambda 35113500 702270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93699e+03 1.22510e+04 2.33773e+01 8.15362e+01 -9.08140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55738e+04 -1.52483e+04 -1.26343e+05 3.14876e+04 -9.48556e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 -1.97311e+01 1.96735e-04 DD step 35113999 load imb.: force 21.8% Step Time Lambda 35114000 702280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95369e+03 1.21794e+04 2.36395e+01 8.70538e+01 -9.05980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44117e+04 -1.51689e+04 -1.24935e+05 3.12044e+04 -9.37304e+04 Temperature Pressure (bar) Constr. rmsd 2.98485e+02 5.59630e+01 1.97477e-04 DD step 35114499 load imb.: force 21.0% Step Time Lambda 35114500 702290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88815e+03 1.24401e+04 1.32233e+01 6.75690e+01 -9.09000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53886e+04 -1.52185e+04 -1.26098e+05 3.13124e+04 -9.47857e+04 Temperature Pressure (bar) Constr. rmsd 2.99519e+02 2.80812e+01 2.01609e-04 DD step 35114999 load imb.: force 21.3% Step Time Lambda 35115000 702300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98074e+03 1.22685e+04 2.19000e+01 6.00597e+01 -9.11015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45183e+04 -1.52379e+04 -1.25526e+05 3.16619e+04 -9.38646e+04 Temperature Pressure (bar) Constr. rmsd 3.02861e+02 1.56957e+00 2.12174e-04 DD step 35115499 load imb.: force 16.5% Step Time Lambda 35115500 702310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98566e+03 1.24314e+04 3.59692e+01 7.84708e+01 -9.12722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51593e+04 -1.53636e+04 -1.26264e+05 3.12742e+04 -9.49894e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 -5.04138e+01 1.94918e-04 DD step 35115999 load imb.: force 18.9% Step Time Lambda 35116000 702320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10006e+03 1.23620e+04 3.89902e+01 6.15777e+01 -9.14159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50351e+04 -1.51999e+04 -1.26088e+05 3.11328e+04 -9.49554e+04 Temperature Pressure (bar) Constr. rmsd 2.97800e+02 -2.87233e+01 1.99386e-04 DD step 35116499 load imb.: force 19.8% Step Time Lambda 35116500 702330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10263e+03 1.23669e+04 3.96386e+01 9.66524e+01 -9.13741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49675e+04 -1.53504e+04 -1.26086e+05 3.08326e+04 -9.52535e+04 Temperature Pressure (bar) Constr. rmsd 2.94929e+02 1.97916e+01 1.95860e-04 DD step 35116999 load imb.: force 18.9% Step Time Lambda 35117000 702340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05609e+03 1.22626e+04 2.55563e+01 7.23937e+01 -9.14741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49582e+04 -1.53464e+04 -1.26362e+05 3.12286e+04 -9.51334e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 -4.76862e+01 1.90161e-04 DD step 35117499 load imb.: force 21.3% Step Time Lambda 35117500 702350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06546e+03 1.21174e+04 3.80905e+01 6.98780e+01 -9.15079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50146e+04 -1.52182e+04 -1.26450e+05 3.12556e+04 -9.51943e+04 Temperature Pressure (bar) Constr. rmsd 2.98975e+02 -9.49256e+01 1.94716e-04 DD step 35117999 load imb.: force 17.7% Step Time Lambda 35118000 702360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15266e+03 1.22638e+04 4.17743e+01 5.98941e+01 -9.16052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53029e+04 -1.53759e+04 -1.26766e+05 3.14657e+04 -9.53001e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 6.54373e+01 2.04427e-04 DD step 35118499 load imb.: force 18.6% Step Time Lambda 35118500 702370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14420e+03 1.17969e+04 2.77445e+01 5.52427e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43252e+04 -1.50964e+04 -1.25616e+05 3.16335e+04 -9.39828e+04 Temperature Pressure (bar) Constr. rmsd 3.02589e+02 1.22115e+02 1.88464e-04 DD step 35118999 load imb.: force 19.9% Step Time Lambda 35119000 702380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08525e+03 1.22485e+04 2.87690e+01 6.41752e+01 -9.11173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48604e+04 -1.52949e+04 -1.25846e+05 3.13323e+04 -9.45137e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 -2.84962e+01 1.91082e-04 DD step 35119499 load imb.: force 25.3% Step Time Lambda 35119500 702390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88081e+03 1.23317e+04 3.88346e+01 7.19411e+01 -9.11748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47649e+04 -1.52517e+04 -1.25868e+05 3.14081e+04 -9.44600e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 9.08159e+00 2.00706e-04 DD step 35119999 load imb.: force 20.0% Step Time Lambda 35120000 702400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26275e+03 1.20284e+04 2.60740e+01 5.88704e+01 -9.07056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48410e+04 -1.52456e+04 -1.25416e+05 3.12244e+04 -9.41917e+04 Temperature Pressure (bar) Constr. rmsd 2.98677e+02 -2.29362e+01 1.99624e-04 DD step 35120499 load imb.: force 19.5% Step Time Lambda 35120500 702410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10677e+03 1.22008e+04 2.71376e+01 6.92604e+01 -9.14113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47030e+04 -1.51541e+04 -1.25864e+05 3.14794e+04 -9.43851e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 1.21297e+01 1.98507e-04 DD step 35120999 load imb.: force 23.9% Step Time Lambda 35121000 702420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99725e+03 1.21003e+04 2.00609e+01 5.98677e+01 -9.14611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50572e+04 -1.52373e+04 -1.26578e+05 3.13536e+04 -9.52247e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 6.39602e+01 1.94573e-04 DD step 35121499 load imb.: force 16.9% Step Time Lambda 35121500 702430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14177e+03 1.22155e+04 2.82036e+01 6.88137e+01 -9.07347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54714e+04 -1.54213e+04 -1.26173e+05 3.11656e+04 -9.50075e+04 Temperature Pressure (bar) Constr. rmsd 2.98115e+02 -1.69435e+01 1.96135e-04 DD step 35121999 load imb.: force 23.0% Step Time Lambda 35122000 702440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98900e+03 1.23328e+04 2.90443e+01 7.79733e+01 -9.08555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55409e+04 -1.54026e+04 -1.26370e+05 3.14864e+04 -9.48838e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 6.77993e+01 2.06713e-04 DD step 35122499 load imb.: force 19.2% Step Time Lambda 35122500 702450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04212e+03 1.21432e+04 2.07872e+01 6.97517e+01 -9.13209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44150e+04 -1.52041e+04 -1.25664e+05 3.15117e+04 -9.41525e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 -9.14201e+01 2.05439e-04 DD step 35122999 load imb.: force 20.5% Step Time Lambda 35123000 702460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14867e+03 1.23474e+04 2.27885e+01 8.57157e+01 -9.04287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50400e+04 -1.53569e+04 -1.25221e+05 3.11762e+04 -9.40448e+04 Temperature Pressure (bar) Constr. rmsd 2.98216e+02 -1.42442e+01 1.83727e-04 DD step 35123499 load imb.: force 21.6% Step Time Lambda 35123500 702470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08998e+03 1.23043e+04 1.88809e+01 6.04093e+01 -9.13263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52597e+04 -1.52825e+04 -1.26395e+05 3.16406e+04 -9.47542e+04 Temperature Pressure (bar) Constr. rmsd 3.02658e+02 1.96085e+01 1.89030e-04 DD step 35123999 load imb.: force 20.3% Step Time Lambda 35124000 702480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18614e+03 1.22751e+04 2.36675e+01 6.73787e+01 -9.16174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52760e+04 -1.54321e+04 -1.26773e+05 3.10520e+04 -9.57213e+04 Temperature Pressure (bar) Constr. rmsd 2.97027e+02 5.58296e+01 1.86008e-04 DD step 35124499 load imb.: force 20.3% Step Time Lambda 35124500 702490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08746e+03 1.21141e+04 2.11896e+01 8.47093e+01 -9.11700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41226e+04 -1.51502e+04 -1.25135e+05 3.09944e+04 -9.41409e+04 Temperature Pressure (bar) Constr. rmsd 2.96476e+02 1.18308e+01 1.98321e-04 DD step 35124999 load imb.: force 20.7% Step Time Lambda 35125000 702500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03139e+03 1.22068e+04 3.69810e+01 7.53392e+01 -9.13625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49574e+04 -1.52774e+04 -1.26247e+05 3.16701e+04 -9.45767e+04 Temperature Pressure (bar) Constr. rmsd 3.02939e+02 5.48202e+00 1.97747e-04 DD step 35125499 load imb.: force 20.2% Step Time Lambda 35125500 702510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01315e+03 1.23664e+04 2.95472e+01 4.39103e+01 -9.13223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48308e+04 -1.52390e+04 -1.25939e+05 3.14100e+04 -9.45292e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 4.57530e+01 2.02019e-04 DD step 35125999 load imb.: force 17.8% Step Time Lambda 35126000 702520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06311e+03 1.21774e+04 3.05555e+01 7.96938e+01 -9.10054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45831e+04 -1.52849e+04 -1.25523e+05 3.18382e+04 -9.36843e+04 Temperature Pressure (bar) Constr. rmsd 3.04548e+02 5.21770e+01 2.03761e-04 DD step 35126499 load imb.: force 18.4% Step Time Lambda 35126500 702530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20065e+03 1.22883e+04 4.42496e+01 5.95319e+01 -9.09718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53388e+04 -1.53055e+04 -1.26023e+05 3.09896e+04 -9.50337e+04 Temperature Pressure (bar) Constr. rmsd 2.96431e+02 1.31880e+02 1.97781e-04 DD step 35126999 load imb.: force 20.6% Step Time Lambda 35127000 702540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83851e+03 1.23160e+04 4.98243e+01 6.69241e+01 -9.08955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48348e+04 -1.52210e+04 -1.25680e+05 3.11255e+04 -9.45546e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 -4.22320e+01 1.91715e-04 DD step 35127499 load imb.: force 20.4% Step Time Lambda 35127500 702550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12178e+03 1.20652e+04 2.94881e+01 6.66409e+01 -9.15216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44828e+04 -1.52167e+04 -1.25938e+05 3.12915e+04 -9.46465e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 5.37410e+01 1.93913e-04 DD step 35127999 load imb.: force 21.8% Step Time Lambda 35128000 702560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07000e+03 1.21268e+04 1.90844e+01 5.95837e+01 -9.11747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51748e+04 -1.52080e+04 -1.26282e+05 3.13989e+04 -9.48831e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 8.60194e+00 1.95962e-04 DD step 35128499 load imb.: force 19.4% Step Time Lambda 35128500 702570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95862e+03 1.21770e+04 2.22392e+01 5.61137e+01 -9.07925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50655e+04 -1.52780e+04 -1.25922e+05 3.13843e+04 -9.45378e+04 Temperature Pressure (bar) Constr. rmsd 3.00206e+02 3.16046e+01 2.06119e-04 DD step 35128999 load imb.: force 23.7% Step Time Lambda 35129000 702580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87182e+03 1.23156e+04 2.95043e+01 6.93589e+01 -9.09759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56067e+04 -1.52568e+04 -1.26553e+05 3.14509e+04 -9.51021e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 5.83827e+01 1.99296e-04 DD step 35129499 load imb.: force 20.0% Step Time Lambda 35129500 702590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09488e+03 1.25189e+04 3.07732e+01 7.32923e+01 -9.12250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54151e+04 -1.53124e+04 -1.26235e+05 3.12883e+04 -9.49464e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 2.68956e+01 1.93153e-04 DD step 35129999 load imb.: force 19.5% Step Time Lambda 35130000 702600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98825e+03 1.21943e+04 2.14830e+01 4.84314e+01 -9.10544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48479e+04 -1.51870e+04 -1.25837e+05 3.12955e+04 -9.45413e+04 Temperature Pressure (bar) Constr. rmsd 2.99357e+02 2.55274e+00 2.01011e-04 DD step 35130499 load imb.: force 28.4% Step Time Lambda 35130500 702610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88542e+03 1.23210e+04 2.89451e+01 9.17404e+01 -9.08673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49771e+04 -1.52152e+04 -1.25733e+05 3.14162e+04 -9.43163e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -3.18043e+01 1.92238e-04 DD step 35130999 load imb.: force 22.4% Step Time Lambda 35131000 702620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06921e+03 1.23010e+04 1.59169e+01 7.04114e+01 -9.12654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49628e+04 -1.52956e+04 -1.26067e+05 3.08887e+04 -9.51786e+04 Temperature Pressure (bar) Constr. rmsd 2.95465e+02 -5.71318e+01 2.00657e-04 DD step 35131499 load imb.: force 18.7% Step Time Lambda 35131500 702630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25432e+03 1.21607e+04 2.65150e+01 5.75403e+01 -9.13910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44473e+04 -1.51785e+04 -1.25518e+05 3.15143e+04 -9.40036e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 -1.42488e+01 1.94712e-04 DD step 35131999 load imb.: force 24.3% Step Time Lambda 35132000 702640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07313e+03 1.21188e+04 1.80427e+01 6.38219e+01 -9.09646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51276e+04 -1.51697e+04 -1.25988e+05 3.19517e+04 -9.40364e+04 Temperature Pressure (bar) Constr. rmsd 3.05633e+02 4.52880e+00 1.99060e-04 DD step 35132499 load imb.: force 21.7% Step Time Lambda 35132500 702650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32140e+03 1.22913e+04 1.81529e+01 8.50834e+01 -9.11380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49405e+04 -1.53056e+04 -1.25668e+05 3.12728e+04 -9.43954e+04 Temperature Pressure (bar) Constr. rmsd 2.99139e+02 5.35489e+01 1.93084e-04 DD step 35132999 load imb.: force 18.7% Step Time Lambda 35133000 702660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14487e+03 1.22346e+04 2.52284e+01 5.19613e+01 -9.16208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42030e+04 -1.52227e+04 -1.25590e+05 3.17637e+04 -9.38262e+04 Temperature Pressure (bar) Constr. rmsd 3.03835e+02 5.05137e+01 2.00897e-04 DD step 35133499 load imb.: force 21.9% Step Time Lambda 35133500 702670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10359e+03 1.20736e+04 2.74830e+01 5.19749e+01 -9.14654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37588e+04 -1.51878e+04 -1.25155e+05 3.17598e+04 -9.33955e+04 Temperature Pressure (bar) Constr. rmsd 3.03798e+02 7.12829e+01 1.95325e-04 DD step 35133999 load imb.: force 20.9% Step Time Lambda 35134000 702680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08179e+03 1.22642e+04 3.09336e+01 5.22916e+01 -9.11714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52738e+04 -1.53841e+04 -1.26400e+05 3.10624e+04 -9.53377e+04 Temperature Pressure (bar) Constr. rmsd 2.97127e+02 -7.18017e+01 1.85517e-04 DD step 35134499 load imb.: force 18.9% Step Time Lambda 35134500 702690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28776e+03 1.21876e+04 2.50634e+01 4.38456e+01 -9.17685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42707e+04 -1.52311e+04 -1.25726e+05 3.15012e+04 -9.42249e+04 Temperature Pressure (bar) Constr. rmsd 3.01324e+02 -6.36877e+00 2.10648e-04 DD step 35134999 load imb.: force 20.5% Step Time Lambda 35135000 702700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28300e+03 1.21192e+04 2.82613e+01 6.04742e+01 -9.16317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50859e+04 -1.52853e+04 -1.26512e+05 3.09544e+04 -9.55576e+04 Temperature Pressure (bar) Constr. rmsd 2.96094e+02 -3.70244e+01 1.96888e-04 DD step 35135499 load imb.: force 23.5% Step Time Lambda 35135500 702710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23807e+03 1.23900e+04 2.15348e+01 5.94356e+01 -9.15320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50374e+04 -1.54331e+04 -1.26293e+05 3.18480e+04 -9.44455e+04 Temperature Pressure (bar) Constr. rmsd 3.04641e+02 3.58205e+01 1.96127e-04 DD step 35135999 load imb.: force 22.2% Step Time Lambda 35136000 702720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13073e+03 1.21007e+04 2.51607e+01 7.60602e+01 -9.16209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42494e+04 -1.52948e+04 -1.25832e+05 3.10952e+04 -9.47373e+04 Temperature Pressure (bar) Constr. rmsd 2.97441e+02 -1.97338e+01 1.90773e-04 DD step 35136499 load imb.: force 22.5% Step Time Lambda 35136500 702730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99098e+03 1.23259e+04 2.17522e+01 6.69459e+01 -9.08207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49675e+04 -1.53045e+04 -1.25687e+05 3.10478e+04 -9.46394e+04 Temperature Pressure (bar) Constr. rmsd 2.96988e+02 -4.98715e+01 1.88190e-04 DD step 35136999 load imb.: force 22.2% Step Time Lambda 35137000 702740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21313e+03 1.22378e+04 2.32810e+01 5.14716e+01 -9.07652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43997e+04 -1.53420e+04 -1.24981e+05 3.14451e+04 -9.35361e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 2.36925e+01 1.96613e-04 DD step 35137499 load imb.: force 20.1% Step Time Lambda 35137500 702750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77731e+03 1.21600e+04 4.16076e+01 6.24840e+01 -9.13040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45669e+04 -1.51170e+04 -1.25946e+05 3.14118e+04 -9.45347e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 2.94686e+01 1.96735e-04 DD step 35137999 load imb.: force 20.9% Step Time Lambda 35138000 702760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03227e+03 1.23867e+04 3.97954e+01 5.57382e+01 -9.09197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55907e+04 -1.55072e+04 -1.26503e+05 3.12983e+04 -9.52048e+04 Temperature Pressure (bar) Constr. rmsd 2.99384e+02 -8.59476e+01 1.92871e-04 DD step 35138499 load imb.: force 18.6% Step Time Lambda 35138500 702770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09058e+03 1.23876e+04 3.24128e+01 7.06045e+01 -9.15231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51872e+04 -1.53315e+04 -1.26461e+05 3.09508e+04 -9.55098e+04 Temperature Pressure (bar) Constr. rmsd 2.96059e+02 -5.34886e+01 1.93824e-04 DD step 35138999 load imb.: force 19.2% Step Time Lambda 35139000 702780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97036e+03 1.23692e+04 2.04021e+01 6.06245e+01 -9.08189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52706e+04 -1.53840e+04 -1.26053e+05 3.12503e+04 -9.48026e+04 Temperature Pressure (bar) Constr. rmsd 2.98924e+02 5.16802e+01 1.87010e-04 DD step 35139499 load imb.: force 25.6% Step Time Lambda 35139500 702790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21217e+03 1.21683e+04 2.05987e+01 6.95299e+01 -9.08960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51484e+04 -1.53634e+04 -1.25937e+05 3.09384e+04 -9.49988e+04 Temperature Pressure (bar) Constr. rmsd 2.95941e+02 -1.51834e+02 1.92991e-04 DD step 35139999 load imb.: force 20.0% Step Time Lambda 35140000 702800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18063e+03 1.22676e+04 4.56276e+01 6.15972e+01 -9.13866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45919e+04 -1.52402e+04 -1.25663e+05 3.10747e+04 -9.45887e+04 Temperature Pressure (bar) Constr. rmsd 2.97244e+02 -7.63066e+01 1.95850e-04 DD step 35140499 load imb.: force 19.9% Step Time Lambda 35140500 702810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00728e+03 1.23450e+04 2.98502e+01 7.52504e+01 -9.09619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52008e+04 -1.52633e+04 -1.25969e+05 3.16540e+04 -9.43147e+04 Temperature Pressure (bar) Constr. rmsd 3.02785e+02 1.42536e+02 2.00439e-04 DD step 35140999 load imb.: force 20.1% Step Time Lambda 35141000 702820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89431e+03 1.23147e+04 2.06349e+01 5.46721e+01 -9.11850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46716e+04 -1.52411e+04 -1.25813e+05 3.15546e+04 -9.42587e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 3.68172e+01 1.94795e-04 DD step 35141499 load imb.: force 19.5% Step Time Lambda 35141500 702830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97596e+03 1.21269e+04 1.93182e+01 6.25225e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42744e+04 -1.50838e+04 -1.25450e+05 3.14482e+04 -9.40018e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 1.01036e+02 1.92115e-04 DD step 35141999 load imb.: force 22.9% Step Time Lambda 35142000 702840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06880e+03 1.25835e+04 2.60210e+01 7.00830e+01 -9.15390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50510e+04 -1.54151e+04 -1.26257e+05 3.11550e+04 -9.51018e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 3.10079e+01 1.90976e-04 DD step 35142499 load imb.: force 18.9% Step Time Lambda 35142500 702850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05987e+03 1.23144e+04 3.23686e+01 7.13426e+01 -9.14485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47696e+04 -1.53152e+04 -1.26055e+05 3.13416e+04 -9.47138e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 -4.30677e+01 1.98655e-04 DD step 35142999 load imb.: force 21.1% Step Time Lambda 35143000 702860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05688e+03 1.19329e+04 1.93756e+01 5.88363e+01 -9.18545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40570e+04 -1.51493e+04 -1.25993e+05 3.13169e+04 -9.46760e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 8.11938e+01 1.89248e-04 DD step 35143499 load imb.: force 19.4% Step Time Lambda 35143500 702870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10502e+03 1.22899e+04 4.31431e+01 7.35482e+01 -9.13095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44697e+04 -1.52108e+04 -1.25478e+05 3.12914e+04 -9.41871e+04 Temperature Pressure (bar) Constr. rmsd 2.99317e+02 -3.84243e+01 1.86249e-04 DD step 35143999 load imb.: force 18.7% Step Time Lambda 35144000 702880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08185e+03 1.23430e+04 3.29723e+01 7.12742e+01 -9.09436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54656e+04 -1.52522e+04 -1.26132e+05 3.10898e+04 -9.50424e+04 Temperature Pressure (bar) Constr. rmsd 2.97389e+02 -1.98422e+01 1.91644e-04 DD step 35144499 load imb.: force 21.6% Step Time Lambda 35144500 702890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21570e+03 1.23645e+04 3.03245e+01 9.51211e+01 -9.10837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51712e+04 -1.53076e+04 -1.25857e+05 3.12559e+04 -9.46009e+04 Temperature Pressure (bar) Constr. rmsd 2.98978e+02 5.47082e+01 2.01370e-04 DD step 35144999 load imb.: force 20.2% Step Time Lambda 35145000 702900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95599e+03 1.23865e+04 2.43890e+01 7.82594e+01 -9.14715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55822e+04 -1.53242e+04 -1.26933e+05 3.16833e+04 -9.52494e+04 Temperature Pressure (bar) Constr. rmsd 3.03066e+02 1.19711e+01 1.95193e-04 DD step 35145499 load imb.: force 20.9% Step Time Lambda 35145500 702910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95570e+03 1.21558e+04 2.36635e+01 5.29020e+01 -9.12352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49042e+04 -1.50600e+04 -1.26011e+05 3.17625e+04 -9.42487e+04 Temperature Pressure (bar) Constr. rmsd 3.03824e+02 5.38607e+01 2.00300e-04 DD step 35145999 load imb.: force 22.2% Step Time Lambda 35146000 702920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21186e+03 1.21253e+04 2.54585e+01 8.34947e+01 -9.15101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43622e+04 -1.52122e+04 -1.25638e+05 3.11615e+04 -9.44770e+04 Temperature Pressure (bar) Constr. rmsd 2.98075e+02 -1.28586e+01 1.92638e-04 DD step 35146499 load imb.: force 20.5% Step Time Lambda 35146500 702930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88012e+03 1.23306e+04 3.64805e+01 6.96028e+01 -9.13325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46607e+04 -1.51994e+04 -1.25876e+05 3.15883e+04 -9.42875e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 -5.66156e+01 1.93539e-04 DD step 35146999 load imb.: force 18.3% Step Time Lambda 35147000 702940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10538e+03 1.19720e+04 3.11803e+01 5.58924e+01 -9.09562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40219e+04 -1.52426e+04 -1.25056e+05 3.12747e+04 -9.37815e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 -4.74742e+01 1.92775e-04 DD step 35147499 load imb.: force 20.7% Step Time Lambda 35147500 702950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11921e+03 1.21409e+04 3.07932e+01 7.83169e+01 -9.05274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43391e+04 -1.51925e+04 -1.24690e+05 3.17498e+04 -9.29401e+04 Temperature Pressure (bar) Constr. rmsd 3.03702e+02 -4.05336e+01 2.03278e-04 DD step 35147999 load imb.: force 20.8% Step Time Lambda 35148000 702960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01977e+03 1.22403e+04 2.42987e+01 7.36085e+01 -9.17122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48155e+04 -1.52690e+04 -1.26439e+05 3.17305e+04 -9.47082e+04 Temperature Pressure (bar) Constr. rmsd 3.03518e+02 -6.29726e+01 1.84674e-04 DD step 35148499 load imb.: force 20.0% Step Time Lambda 35148500 702970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12932e+03 1.20879e+04 2.85769e+01 7.30896e+01 -9.17849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42645e+04 -1.51372e+04 -1.25868e+05 3.17591e+04 -9.41086e+04 Temperature Pressure (bar) Constr. rmsd 3.03792e+02 -4.07225e+00 1.90066e-04 DD step 35148999 load imb.: force 20.4% Step Time Lambda 35149000 702980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14337e+03 1.22009e+04 1.72480e+01 7.22412e+01 -9.12111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44258e+04 -1.52433e+04 -1.25447e+05 3.15422e+04 -9.39043e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 1.14917e+02 2.09469e-04 DD step 35149499 load imb.: force 17.9% Step Time Lambda 35149500 702990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05867e+03 1.25006e+04 2.94679e+01 6.15401e+01 -9.09854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52817e+04 -1.52698e+04 -1.25887e+05 3.12268e+04 -9.46598e+04 Temperature Pressure (bar) Constr. rmsd 2.98699e+02 2.55456e+01 1.96403e-04 DD step 35149999 load imb.: force 19.7% Step Time Lambda 35150000 703000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29631e+03 1.24167e+04 3.20617e+01 6.36980e+01 -9.14888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50349e+04 -1.54610e+04 -1.26176e+05 3.17198e+04 -9.44561e+04 Temperature Pressure (bar) Constr. rmsd 3.03415e+02 -2.58876e+01 1.99488e-04 DD step 35150499 load imb.: force 20.7% Step Time Lambda 35150500 703010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07978e+03 1.24427e+04 4.35328e+01 5.78650e+01 -9.10564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59538e+04 -1.53712e+04 -1.26758e+05 3.06819e+04 -9.60756e+04 Temperature Pressure (bar) Constr. rmsd 2.93488e+02 -1.03278e+02 1.89542e-04 DD step 35150999 load imb.: force 18.5% Step Time Lambda 35151000 703020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93851e+03 1.21030e+04 2.23825e+01 5.85023e+01 -9.14706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46787e+04 -1.52740e+04 -1.26301e+05 3.14126e+04 -9.48884e+04 Temperature Pressure (bar) Constr. rmsd 3.00477e+02 5.51263e+01 1.97375e-04 DD step 35151499 load imb.: force 17.9% Step Time Lambda 35151500 703030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07868e+03 1.20945e+04 2.42609e+01 4.40833e+01 -9.13786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47857e+04 -1.49788e+04 -1.25902e+05 3.13566e+04 -9.45451e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 1.31027e+00 1.95725e-04 DD step 35151999 load imb.: force 19.8% Step Time Lambda 35152000 703040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06002e+03 1.22193e+04 4.45416e+01 7.51307e+01 -9.13830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52175e+04 -1.53764e+04 -1.26578e+05 3.17806e+04 -9.47973e+04 Temperature Pressure (bar) Constr. rmsd 3.03997e+02 -5.16325e+01 2.11227e-04 DD step 35152499 load imb.: force 21.1% Step Time Lambda 35152500 703050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17590e+03 1.23324e+04 1.96371e+01 4.46618e+01 -9.12291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51253e+04 -1.54944e+04 -1.26276e+05 3.11045e+04 -9.51718e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 -5.33201e+01 1.93132e-04 DD step 35152999 load imb.: force 18.0% Step Time Lambda 35153000 703060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11044e+03 1.24612e+04 2.43672e+01 7.17772e+01 -9.15810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49842e+04 -1.53422e+04 -1.26240e+05 3.14646e+04 -9.47750e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 1.05140e+02 1.93636e-04 DD step 35153499 load imb.: force 19.3% Step Time Lambda 35153500 703070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00782e+03 1.23291e+04 2.53853e+01 6.80871e+01 -9.13618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48672e+04 -1.53272e+04 -1.26126e+05 3.11666e+04 -9.49593e+04 Temperature Pressure (bar) Constr. rmsd 2.98124e+02 -7.93371e+01 2.01170e-04 DD step 35153999 load imb.: force 19.0% Step Time Lambda 35154000 703080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21521e+03 1.22219e+04 2.66130e+01 8.16340e+01 -9.11038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48175e+04 -1.52129e+04 -1.25589e+05 3.18202e+04 -9.37686e+04 Temperature Pressure (bar) Constr. rmsd 3.04376e+02 -9.56826e+01 2.05066e-04 DD step 35154499 load imb.: force 24.1% Step Time Lambda 35154500 703090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93389e+03 1.19878e+04 2.17545e+01 7.43015e+01 -9.08453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48630e+04 -1.52371e+04 -1.25928e+05 3.14033e+04 -9.45243e+04 Temperature Pressure (bar) Constr. rmsd 3.00388e+02 4.38856e+01 1.90457e-04 DD step 35154999 load imb.: force 20.6% Step Time Lambda 35155000 703100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16423e+03 1.22086e+04 2.11257e+01 7.60558e+01 -9.09131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52821e+04 -1.52253e+04 -1.25950e+05 3.15403e+04 -9.44101e+04 Temperature Pressure (bar) Constr. rmsd 3.01698e+02 8.93537e+01 1.98522e-04 DD step 35155499 load imb.: force 20.5% Step Time Lambda 35155500 703110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99255e+03 1.23793e+04 1.63681e+01 6.00292e+01 -9.08079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54382e+04 -1.53484e+04 -1.26146e+05 3.14462e+04 -9.47001e+04 Temperature Pressure (bar) Constr. rmsd 3.00798e+02 8.78201e+01 1.93042e-04 DD step 35155999 load imb.: force 20.1% Step Time Lambda 35156000 703120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99578e+03 1.22813e+04 1.70235e+01 9.26756e+01 -9.04852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52476e+04 -1.52534e+04 -1.25600e+05 3.09124e+04 -9.46871e+04 Temperature Pressure (bar) Constr. rmsd 2.95692e+02 9.32265e+01 1.92521e-04 DD step 35156499 load imb.: force 20.5% Step Time Lambda 35156500 703130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02993e+03 1.23052e+04 1.96091e+01 7.10603e+01 -9.12477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51119e+04 -1.53049e+04 -1.26239e+05 3.18397e+04 -9.43990e+04 Temperature Pressure (bar) Constr. rmsd 3.04562e+02 3.26893e+01 1.88921e-04 DD step 35156999 load imb.: force 23.2% Step Time Lambda 35157000 703140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15980e+03 1.23774e+04 2.09535e+01 5.51964e+01 -9.13882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50994e+04 -1.52672e+04 -1.26142e+05 3.09091e+04 -9.52324e+04 Temperature Pressure (bar) Constr. rmsd 2.95661e+02 -3.88049e+01 1.97089e-04 DD step 35157499 load imb.: force 19.3% Step Time Lambda 35157500 703150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90654e+03 1.23317e+04 3.35434e+01 7.97034e+01 -9.11687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46217e+04 -1.52226e+04 -1.25661e+05 3.11876e+04 -9.44738e+04 Temperature Pressure (bar) Constr. rmsd 2.98325e+02 1.79007e+01 1.88853e-04 DD step 35157999 load imb.: force 21.3% Step Time Lambda 35158000 703160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98547e+03 1.22302e+04 3.17393e+01 9.80954e+01 -9.14524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48295e+04 -1.52964e+04 -1.26233e+05 3.15633e+04 -9.46694e+04 Temperature Pressure (bar) Constr. rmsd 3.01918e+02 -3.12746e+01 1.81254e-04 DD step 35158499 load imb.: force 17.9% Step Time Lambda 35158500 703170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17813e+03 1.23839e+04 2.69770e+01 4.88283e+01 -9.12509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49861e+04 -1.54298e+04 -1.26029e+05 3.16230e+04 -9.44060e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 5.75542e+01 1.89258e-04 DD step 35158999 load imb.: force 20.5% Step Time Lambda 35159000 703180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01493e+03 1.25017e+04 3.52754e+01 6.96411e+01 -9.15368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54552e+04 -1.53851e+04 -1.26756e+05 3.19463e+04 -9.48092e+04 Temperature Pressure (bar) Constr. rmsd 3.05582e+02 1.74725e+01 2.09654e-04 DD step 35159499 load imb.: force 22.0% Step Time Lambda 35159500 703190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02623e+03 1.22787e+04 3.00970e+01 6.13613e+01 -9.19482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43131e+04 -1.52962e+04 -1.26161e+05 3.12615e+04 -9.48995e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 -1.83810e+01 1.86492e-04 DD step 35159999 load imb.: force 21.6% Step Time Lambda 35160000 703200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03812e+03 1.23488e+04 4.33471e+01 7.39195e+01 -9.13972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56691e+04 -1.55028e+04 -1.27065e+05 3.15149e+04 -9.55500e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 -5.24931e+01 1.93360e-04 DD step 35160499 load imb.: force 19.7% Step Time Lambda 35160500 703210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94358e+03 1.22327e+04 2.69373e+01 5.50188e+01 -9.13661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49433e+04 -1.53147e+04 -1.26366e+05 3.12575e+04 -9.51084e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 -2.06313e+01 1.97927e-04 DD step 35160999 load imb.: force 19.0% Step Time Lambda 35161000 703220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02651e+03 1.24311e+04 3.57427e+01 5.97772e+01 -9.14752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47397e+04 -1.53498e+04 -1.26012e+05 3.20022e+04 -9.40093e+04 Temperature Pressure (bar) Constr. rmsd 3.06117e+02 -4.20062e+01 2.04723e-04 DD step 35161499 load imb.: force 19.6% Step Time Lambda 35161500 703230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09204e+03 1.22486e+04 2.54721e+01 7.89666e+01 -9.08237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50468e+04 -1.52473e+04 -1.25673e+05 3.09596e+04 -9.47130e+04 Temperature Pressure (bar) Constr. rmsd 2.96144e+02 -5.17276e+00 1.85423e-04 DD step 35161999 load imb.: force 19.6% Step Time Lambda 35162000 703240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27515e+03 1.23760e+04 4.42022e+01 5.06998e+01 -9.10538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49745e+04 -1.54028e+04 -1.25685e+05 3.12896e+04 -9.43955e+04 Temperature Pressure (bar) Constr. rmsd 2.99300e+02 -6.84458e+01 1.99962e-04 DD step 35162499 load imb.: force 18.5% Step Time Lambda 35162500 703250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31520e+03 1.22909e+04 2.33514e+01 4.92383e+01 -9.16318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45993e+04 -1.53765e+04 -1.25929e+05 3.12353e+04 -9.46935e+04 Temperature Pressure (bar) Constr. rmsd 2.98780e+02 -3.73606e+01 1.94405e-04 DD step 35162999 load imb.: force 18.1% Step Time Lambda 35163000 703260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01424e+03 1.20890e+04 4.98483e+01 5.56182e+01 -9.12254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46768e+04 -1.52498e+04 -1.25943e+05 3.14919e+04 -9.44515e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 -1.90679e+01 1.99995e-04 DD step 35163499 load imb.: force 18.8% Step Time Lambda 35163500 703270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00704e+03 1.21931e+04 4.36395e+01 7.36889e+01 -9.16586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40827e+04 -1.51164e+04 -1.25540e+05 3.12540e+04 -9.42862e+04 Temperature Pressure (bar) Constr. rmsd 2.98960e+02 -2.64038e+00 2.07147e-04 DD step 35163999 load imb.: force 20.3% Step Time Lambda 35164000 703280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12198e+03 1.21160e+04 3.60085e+01 6.48180e+01 -9.10212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48025e+04 -1.53448e+04 -1.25830e+05 3.15718e+04 -9.42578e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 -1.21805e+01 1.98686e-04 DD step 35164499 load imb.: force 19.8% Step Time Lambda 35164500 703290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39949e+03 1.20258e+04 3.31760e+01 5.52796e+01 -9.11296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46598e+04 -1.52381e+04 -1.25514e+05 3.11603e+04 -9.43535e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 2.66352e+01 1.91782e-04 DD step 35164999 load imb.: force 21.5% Step Time Lambda 35165000 703300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20628e+03 1.20106e+04 2.95859e+01 5.27267e+01 -9.11461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45406e+04 -1.51000e+04 -1.25487e+05 3.16563e+04 -9.38311e+04 Temperature Pressure (bar) Constr. rmsd 3.02808e+02 8.36677e+01 1.94629e-04 DD step 35165499 load imb.: force 19.6% Step Time Lambda 35165500 703310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01747e+03 1.25187e+04 3.37275e+01 5.03401e+01 -9.14349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46745e+04 -1.54659e+04 -1.25955e+05 3.14454e+04 -9.45096e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 -2.53302e+00 1.98520e-04 DD step 35165999 load imb.: force 21.6% Step Time Lambda 35166000 703320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17724e+03 1.23457e+04 2.97082e+01 3.72744e+01 -9.13505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56186e+04 -1.53499e+04 -1.26729e+05 3.12931e+04 -9.54360e+04 Temperature Pressure (bar) Constr. rmsd 2.99334e+02 -2.57899e+01 2.05651e-04 DD step 35166499 load imb.: force 19.3% Step Time Lambda 35166500 703330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00146e+03 1.23974e+04 4.55834e+01 5.36618e+01 -9.09056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46293e+04 -1.53737e+04 -1.25411e+05 3.12818e+04 -9.41288e+04 Temperature Pressure (bar) Constr. rmsd 2.99225e+02 -6.51983e+01 1.96954e-04 DD step 35166999 load imb.: force 17.3% Step Time Lambda 35167000 703340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20451e+03 1.20466e+04 2.09108e+01 5.37612e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47967e+04 -1.52854e+04 -1.26010e+05 3.19090e+04 -9.41008e+04 Temperature Pressure (bar) Constr. rmsd 3.05225e+02 8.92792e+01 1.99175e-04 DD step 35167499 load imb.: force 21.3% Step Time Lambda 35167500 703350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03765e+03 1.21184e+04 2.08297e+01 7.08944e+01 -9.13201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42596e+04 -1.51101e+04 -1.25442e+05 3.10384e+04 -9.44036e+04 Temperature Pressure (bar) Constr. rmsd 2.96898e+02 -3.46558e+00 1.96130e-04 DD step 35167999 load imb.: force 22.5% Step Time Lambda 35168000 703360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99858e+03 1.24243e+04 2.18913e+01 6.10897e+01 -9.08285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52048e+04 -1.54038e+04 -1.25931e+05 3.18781e+04 -9.40532e+04 Temperature Pressure (bar) Constr. rmsd 3.04929e+02 -1.34454e+01 1.99611e-04 DD step 35168499 load imb.: force 19.1% Step Time Lambda 35168500 703370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22466e+03 1.20921e+04 3.73994e+01 8.03211e+01 -9.09978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49596e+04 -1.52738e+04 -1.25797e+05 3.12280e+04 -9.45687e+04 Temperature Pressure (bar) Constr. rmsd 2.98711e+02 3.88627e+01 1.88722e-04 DD step 35168999 load imb.: force 17.9% Step Time Lambda 35169000 703380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28556e+03 1.24227e+04 1.66028e+01 4.67816e+01 -9.13487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48428e+04 -1.53791e+04 -1.25799e+05 3.13156e+04 -9.44834e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 2.12516e+01 2.01567e-04 DD step 35169499 load imb.: force 18.4% Step Time Lambda 35169500 703390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05613e+03 1.22767e+04 3.91550e+01 6.27442e+01 -9.13925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46027e+04 -1.51829e+04 -1.25743e+05 3.10168e+04 -9.47266e+04 Temperature Pressure (bar) Constr. rmsd 2.96691e+02 5.70337e+01 1.97590e-04 Writing checkpoint, step 35169550 at Fri Nov 28 11:02:35 2014 DD step 35169999 load imb.: force 18.3% Step Time Lambda 35170000 703400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13118e+03 1.23133e+04 2.33716e+01 5.95078e+01 -9.10956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50940e+04 -1.53782e+04 -1.26041e+05 3.15455e+04 -9.44950e+04 Temperature Pressure (bar) Constr. rmsd 3.01748e+02 7.96240e+01 1.92213e-04 DD step 35170499 load imb.: force 18.1% Step Time Lambda 35170500 703410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05189e+03 1.20603e+04 3.04976e+01 6.28256e+01 -9.05540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47955e+04 -1.52224e+04 -1.25366e+05 3.12488e+04 -9.41176e+04 Temperature Pressure (bar) Constr. rmsd 2.98910e+02 -3.53740e+01 1.95930e-04 DD step 35170999 load imb.: force 19.8% Step Time Lambda 35171000 703420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07265e+03 1.22796e+04 3.21517e+01 5.69185e+01 -9.14696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45384e+04 -1.52570e+04 -1.25824e+05 3.18409e+04 -9.39828e+04 Temperature Pressure (bar) Constr. rmsd 3.04574e+02 -4.86607e+01 2.06612e-04 DD step 35171499 load imb.: force 19.9% Step Time Lambda 35171500 703430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08868e+03 1.23814e+04 2.33564e+01 7.95441e+01 -9.16282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48756e+04 -1.52599e+04 -1.26191e+05 3.11801e+04 -9.50108e+04 Temperature Pressure (bar) Constr. rmsd 2.98252e+02 -8.07340e+01 1.83826e-04 DD step 35171999 load imb.: force 17.4% Step Time Lambda 35172000 703440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99928e+03 1.23406e+04 4.92285e+01 6.02644e+01 -9.07515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48862e+04 -1.52629e+04 -1.25451e+05 3.17944e+04 -9.36569e+04 Temperature Pressure (bar) Constr. rmsd 3.04129e+02 3.30697e+01 2.02892e-04 DD step 35172499 load imb.: force 20.1% Step Time Lambda 35172500 703450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99077e+03 1.23399e+04 2.04493e+01 6.61265e+01 -9.15307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50545e+04 -1.53060e+04 -1.26474e+05 3.11131e+04 -9.53609e+04 Temperature Pressure (bar) Constr. rmsd 2.97612e+02 -1.48642e+01 1.93125e-04 DD step 35172999 load imb.: force 20.1% Step Time Lambda 35173000 703460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88362e+03 1.24485e+04 2.26236e+01 5.74133e+01 -9.07717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53615e+04 -1.52956e+04 -1.26017e+05 3.13116e+04 -9.47050e+04 Temperature Pressure (bar) Constr. rmsd 2.99511e+02 -1.44146e+01 2.08708e-04 DD step 35173499 load imb.: force 19.5% Step Time Lambda 35173500 703470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17559e+03 1.23386e+04 2.10302e+01 5.09791e+01 -9.09723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49075e+04 -1.53363e+04 -1.25630e+05 3.13305e+04 -9.42993e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 7.15763e+01 1.83940e-04 DD step 35173999 load imb.: force 18.6% Step Time Lambda 35174000 703480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88827e+03 1.20978e+04 3.11333e+01 8.47229e+01 -9.08543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51245e+04 -1.51590e+04 -1.26036e+05 3.11170e+04 -9.49188e+04 Temperature Pressure (bar) Constr. rmsd 2.97650e+02 -1.34262e+01 1.88523e-04 DD step 35174499 load imb.: force 20.0% Step Time Lambda 35174500 703490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04402e+03 1.23120e+04 4.07336e+01 9.12114e+01 -9.15866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44663e+04 -1.53722e+04 -1.25937e+05 3.11859e+04 -9.47513e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 -2.56320e+01 1.90831e-04 DD step 35174999 load imb.: force 21.4% Step Time Lambda 35175000 703500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97860e+03 1.25309e+04 2.44613e+01 6.52921e+01 -9.09938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47538e+04 -1.53086e+04 -1.25457e+05 3.17289e+04 -9.37280e+04 Temperature Pressure (bar) Constr. rmsd 3.03502e+02 -1.55459e+02 2.11573e-04 DD step 35175499 load imb.: force 22.1% Step Time Lambda 35175500 703510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07561e+03 1.23296e+04 2.95919e+01 7.26824e+01 -9.08321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51973e+04 -1.53033e+04 -1.25825e+05 3.11910e+04 -9.46341e+04 Temperature Pressure (bar) Constr. rmsd 2.98357e+02 2.06920e+01 1.97520e-04 DD step 35175999 load imb.: force 23.8% Step Time Lambda 35176000 703520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14495e+03 1.23170e+04 3.08372e+01 7.46212e+01 -9.13048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47520e+04 -1.53102e+04 -1.25800e+05 3.14174e+04 -9.43822e+04 Temperature Pressure (bar) Constr. rmsd 3.00523e+02 9.89966e+01 2.07174e-04 DD step 35176499 load imb.: force 19.8% Step Time Lambda 35176500 703530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09193e+03 1.22290e+04 2.69541e+01 6.42438e+01 -9.14694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42666e+04 -1.52475e+04 -1.25571e+05 3.14914e+04 -9.40799e+04 Temperature Pressure (bar) Constr. rmsd 3.01230e+02 3.56241e+01 1.94195e-04 DD step 35176999 load imb.: force 19.5% Step Time Lambda 35177000 703540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02324e+03 1.22084e+04 2.44389e+01 6.36369e+01 -9.10357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40641e+04 -1.51965e+04 -1.24977e+05 3.11479e+04 -9.38286e+04 Temperature Pressure (bar) Constr. rmsd 2.97945e+02 5.35926e+01 1.94408e-04 DD step 35177499 load imb.: force 22.9% Step Time Lambda 35177500 703550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84549e+03 1.23812e+04 2.81284e+01 6.31813e+01 -9.06558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57308e+04 -1.51353e+04 -1.26204e+05 3.15742e+04 -9.46297e+04 Temperature Pressure (bar) Constr. rmsd 3.02023e+02 9.73910e+00 1.98488e-04 DD step 35177999 load imb.: force 17.3% Step Time Lambda 35178000 703560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11226e+03 1.21221e+04 3.65778e+01 5.65404e+01 -9.17683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50994e+04 -1.52699e+04 -1.26810e+05 3.14615e+04 -9.53487e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 6.86755e+01 1.90632e-04 DD step 35178499 load imb.: force 21.3% Step Time Lambda 35178500 703570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99503e+03 1.22117e+04 3.73158e+01 6.79485e+01 -9.09171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48168e+04 -1.51788e+04 -1.25601e+05 3.15435e+04 -9.40572e+04 Temperature Pressure (bar) Constr. rmsd 3.01729e+02 5.41194e+01 1.88823e-04 DD step 35178999 load imb.: force 23.6% Step Time Lambda 35179000 703580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14524e+03 1.20838e+04 2.74983e+01 6.23117e+01 -9.14235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39719e+04 -1.51213e+04 -1.25198e+05 3.12412e+04 -9.39566e+04 Temperature Pressure (bar) Constr. rmsd 2.98838e+02 6.20065e+01 1.97214e-04 DD step 35179499 load imb.: force 16.7% Step Time Lambda 35179500 703590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31320e+03 1.20963e+04 2.86042e+01 4.82888e+01 -9.12272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44129e+04 -1.52834e+04 -1.25437e+05 3.15498e+04 -9.38873e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 -1.67168e+00 1.87537e-04 DD step 35179999 load imb.: force 24.0% Step Time Lambda 35180000 703600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09569e+03 1.23415e+04 2.89817e+01 7.81552e+01 -9.06251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52561e+04 -1.53577e+04 -1.25695e+05 3.13224e+04 -9.43722e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 -2.24888e+01 1.95102e-04 DD step 35180499 load imb.: force 19.4% Step Time Lambda 35180500 703610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99693e+03 1.24372e+04 3.20118e+01 6.96497e+01 -9.15924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47836e+04 -1.52120e+04 -1.26052e+05 3.13254e+04 -9.47269e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 -6.29784e+01 2.02263e-04 DD step 35180999 load imb.: force 20.4% Step Time Lambda 35181000 703620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19595e+03 1.23063e+04 2.06575e+01 7.31938e+01 -9.10901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48766e+04 -1.53277e+04 -1.25698e+05 3.19231e+04 -9.37752e+04 Temperature Pressure (bar) Constr. rmsd 3.05360e+02 -2.45917e+01 2.03246e-04 DD step 35181499 load imb.: force 20.2% Step Time Lambda 35181500 703630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12686e+03 1.23527e+04 2.89693e+01 6.82301e+01 -9.08765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51985e+04 -1.53248e+04 -1.25823e+05 3.14670e+04 -9.43561e+04 Temperature Pressure (bar) Constr. rmsd 3.00997e+02 -2.28859e+01 1.95401e-04 DD step 35181999 load imb.: force 18.9% Step Time Lambda 35182000 703640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15250e+03 1.22305e+04 2.95003e+01 8.20646e+01 -9.08829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47082e+04 -1.52659e+04 -1.25362e+05 3.14220e+04 -9.39403e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 5.92064e+01 1.89920e-04 DD step 35182499 load imb.: force 19.6% Step Time Lambda 35182500 703650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05631e+03 1.22652e+04 2.85563e+01 8.34529e+01 -9.05484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42531e+04 -1.52689e+04 -1.24637e+05 3.18295e+04 -9.28074e+04 Temperature Pressure (bar) Constr. rmsd 3.04465e+02 5.52148e+01 1.92157e-04 DD step 35182999 load imb.: force 19.4% Step Time Lambda 35183000 703660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28408e+03 1.22944e+04 4.15357e+01 7.37226e+01 -9.14147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52230e+04 -1.53902e+04 -1.26334e+05 3.14222e+04 -9.49119e+04 Temperature Pressure (bar) Constr. rmsd 3.00568e+02 -1.19703e+01 1.96666e-04 DD step 35183499 load imb.: force 20.6% Step Time Lambda 35183500 703670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40209e+03 1.21631e+04 4.31246e+01 6.74488e+01 -9.14809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45629e+04 -1.52946e+04 -1.25663e+05 3.10811e+04 -9.45815e+04 Temperature Pressure (bar) Constr. rmsd 2.97306e+02 5.94290e+01 2.00054e-04 DD step 35183999 load imb.: force 20.9% Step Time Lambda 35184000 703680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20008e+03 1.21891e+04 1.52481e+01 7.67165e+01 -9.12999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44600e+04 -1.52459e+04 -1.25525e+05 3.11343e+04 -9.43902e+04 Temperature Pressure (bar) Constr. rmsd 2.97815e+02 -3.45309e+00 1.86527e-04 DD step 35184499 load imb.: force 17.4% Step Time Lambda 35184500 703690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19531e+03 1.22799e+04 3.06141e+01 5.77252e+01 -9.09300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53562e+04 -1.53947e+04 -1.26117e+05 3.14000e+04 -9.47173e+04 Temperature Pressure (bar) Constr. rmsd 3.00356e+02 2.02720e+01 1.95696e-04 DD step 35184999 load imb.: force 20.7% Step Time Lambda 35185000 703700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22142e+03 1.22326e+04 2.07989e+01 6.51545e+01 -9.06728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50351e+04 -1.53300e+04 -1.25498e+05 3.16765e+04 -9.38214e+04 Temperature Pressure (bar) Constr. rmsd 3.03001e+02 3.08325e+01 2.00890e-04 DD step 35185499 load imb.: force 18.1% Step Time Lambda 35185500 703710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13125e+03 1.19717e+04 2.69262e+01 5.15000e+01 -9.09437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47637e+04 -1.52085e+04 -1.25734e+05 3.14275e+04 -9.43070e+04 Temperature Pressure (bar) Constr. rmsd 3.00620e+02 3.91964e+01 1.84846e-04 DD step 35185999 load imb.: force 19.6% Step Time Lambda 35186000 703720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09146e+03 1.22160e+04 3.36386e+01 3.91150e+01 -9.09818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45188e+04 -1.53555e+04 -1.25476e+05 3.13154e+04 -9.41604e+04 Temperature Pressure (bar) Constr. rmsd 2.99547e+02 -4.85469e+01 2.03399e-04 DD step 35186499 load imb.: force 18.9% Step Time Lambda 35186500 703730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26413e+03 1.23191e+04 3.23098e+01 6.92481e+01 -9.11480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46646e+04 -1.52341e+04 -1.25362e+05 3.17249e+04 -9.36370e+04 Temperature Pressure (bar) Constr. rmsd 3.03464e+02 2.45336e+01 1.99581e-04 DD step 35186999 load imb.: force 16.3% Step Time Lambda 35187000 703740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80735e+03 1.21970e+04 3.31625e+01 5.00220e+01 -9.09441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46693e+04 -1.51306e+04 -1.25656e+05 3.14314e+04 -9.42250e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 1.30279e+01 1.96543e-04 DD step 35187499 load imb.: force 24.1% Step Time Lambda 35187500 703750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13814e+03 1.20640e+04 3.24859e+01 6.68240e+01 -9.07173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49584e+04 -1.52742e+04 -1.25648e+05 3.16128e+04 -9.40356e+04 Temperature Pressure (bar) Constr. rmsd 3.02392e+02 1.30739e+02 1.98760e-04 DD step 35187999 load imb.: force 22.9% Step Time Lambda 35188000 703760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05843e+03 1.21942e+04 3.48630e+01 7.63078e+01 -9.13771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47730e+04 -1.52909e+04 -1.26077e+05 3.09657e+04 -9.51116e+04 Temperature Pressure (bar) Constr. rmsd 2.96202e+02 8.61664e+00 1.92218e-04 DD step 35188499 load imb.: force 20.4% Step Time Lambda 35188500 703770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12798e+03 1.22770e+04 3.01879e+01 5.48503e+01 -9.11117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50179e+04 -1.53491e+04 -1.25989e+05 3.10042e+04 -9.49845e+04 Temperature Pressure (bar) Constr. rmsd 2.96571e+02 -5.44675e+01 1.97105e-04 DD step 35188999 load imb.: force 18.9% Step Time Lambda 35189000 703780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08415e+03 1.23990e+04 2.49228e+01 7.43729e+01 -9.09606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55581e+04 -1.53841e+04 -1.26320e+05 3.08129e+04 -9.55075e+04 Temperature Pressure (bar) Constr. rmsd 2.94740e+02 5.62453e+00 1.93003e-04 DD step 35189499 load imb.: force 19.9% Step Time Lambda 35189500 703790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95923e+03 1.22798e+04 2.93126e+01 6.69875e+01 -9.09402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51938e+04 -1.52203e+04 -1.26019e+05 3.14056e+04 -9.46133e+04 Temperature Pressure (bar) Constr. rmsd 3.00410e+02 6.16140e+01 1.99782e-04 DD step 35189999 load imb.: force 18.7% Step Time Lambda 35190000 703800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93250e+03 1.21782e+04 2.64686e+01 6.70566e+01 -9.10022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46241e+04 -1.50518e+04 -1.25474e+05 3.10063e+04 -9.44676e+04 Temperature Pressure (bar) Constr. rmsd 2.96591e+02 7.43562e+01 1.86381e-04 DD step 35190499 load imb.: force 20.0% Step Time Lambda 35190500 703810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09572e+03 1.23992e+04 1.87695e+01 7.00048e+01 -9.06032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51562e+04 -1.53140e+04 -1.25490e+05 3.11060e+04 -9.43838e+04 Temperature Pressure (bar) Constr. rmsd 2.97544e+02 -7.40116e+01 2.00809e-04 DD step 35190999 load imb.: force 21.8% Step Time Lambda 35191000 703820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25271e+03 1.21966e+04 2.89437e+01 6.01896e+01 -9.10910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49317e+04 -1.52501e+04 -1.25734e+05 3.15102e+04 -9.42242e+04 Temperature Pressure (bar) Constr. rmsd 3.01410e+02 8.04043e+01 2.05848e-04 DD step 35191499 load imb.: force 20.2% Step Time Lambda 35191500 703830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94604e+03 1.21977e+04 3.83551e+01 6.09939e+01 -9.09194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50128e+04 -1.52832e+04 -1.25972e+05 3.13259e+04 -9.46464e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 -8.60479e+00 1.86137e-04 DD step 35191999 load imb.: force 23.4% Step Time Lambda 35192000 703840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13771e+03 1.24335e+04 4.65080e+01 6.36916e+01 -9.13872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46086e+04 -1.53845e+04 -1.25699e+05 3.11546e+04 -9.45444e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 2.88683e+01 1.91327e-04 DD step 35192499 load imb.: force 20.6% Step Time Lambda 35192500 703850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06020e+03 1.24181e+04 4.08623e+01 6.10569e+01 -9.14626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50181e+04 -1.53356e+04 -1.26236e+05 3.10138e+04 -9.52223e+04 Temperature Pressure (bar) Constr. rmsd 2.96662e+02 -5.41775e+01 1.97312e-04 DD step 35192999 load imb.: force 20.9% Step Time Lambda 35193000 703860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08220e+03 1.21138e+04 4.54456e+01 6.59440e+01 -9.14094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44704e+04 -1.52405e+04 -1.25813e+05 3.15477e+04 -9.42652e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 6.10241e+01 1.92335e-04 DD step 35193499 load imb.: force 19.1% Step Time Lambda 35193500 703870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12553e+03 1.24079e+04 2.93597e+01 5.20312e+01 -9.11775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49413e+04 -1.53197e+04 -1.25824e+05 3.17504e+04 -9.40733e+04 Temperature Pressure (bar) Constr. rmsd 3.03708e+02 -4.29822e-01 1.98708e-04 DD step 35193999 load imb.: force 22.1% Step Time Lambda 35194000 703880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17688e+03 1.22713e+04 2.34498e+01 6.09283e+01 -9.11027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51131e+04 -1.53596e+04 -1.26043e+05 3.12194e+04 -9.48235e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 -4.63507e+01 2.08803e-04 DD step 35194499 load imb.: force 21.1% Step Time Lambda 35194500 703890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00755e+03 1.22887e+04 3.10062e+01 7.03560e+01 -9.12433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44568e+04 -1.52298e+04 -1.25532e+05 3.14818e+04 -9.40504e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 -1.14090e+02 1.97964e-04 DD step 35194999 load imb.: force 23.4% Step Time Lambda 35195000 703900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01654e+03 1.24131e+04 2.29858e+01 7.16450e+01 -9.09547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49834e+04 -1.53363e+04 -1.25750e+05 3.14406e+04 -9.43095e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 4.87351e+01 1.89839e-04 DD step 35195499 load imb.: force 22.3% Step Time Lambda 35195500 703910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07571e+03 1.21495e+04 4.92256e+01 6.04609e+01 -9.16251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47145e+04 -1.52319e+04 -1.26237e+05 3.10317e+04 -9.52049e+04 Temperature Pressure (bar) Constr. rmsd 2.96833e+02 -7.16975e+01 2.27688e-04 DD step 35195999 load imb.: force 19.8% Step Time Lambda 35196000 703920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99982e+03 1.23982e+04 2.91567e+01 5.64730e+01 -9.15630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50187e+04 -1.53328e+04 -1.26431e+05 3.11486e+04 -9.52823e+04 Temperature Pressure (bar) Constr. rmsd 2.97951e+02 -5.01709e+01 2.02967e-04 DD step 35196499 load imb.: force 20.0% Step Time Lambda 35196500 703930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94468e+03 1.23018e+04 2.73409e+01 4.77662e+01 -9.11128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43936e+04 -1.52847e+04 -1.25469e+05 3.13798e+04 -9.40896e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 -1.21501e+02 2.00950e-04 DD step 35196999 load imb.: force 16.6% Step Time Lambda 35197000 703940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15367e+03 1.24646e+04 5.02591e+01 4.79906e+01 -9.11597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50146e+04 -1.54025e+04 -1.25860e+05 3.08756e+04 -9.49847e+04 Temperature Pressure (bar) Constr. rmsd 2.95340e+02 -7.50872e+01 1.86982e-04 DD step 35197499 load imb.: force 19.4% Step Time Lambda 35197500 703950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99260e+03 1.21569e+04 7.09138e+01 5.97807e+01 -9.09080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44574e+04 -1.51046e+04 -1.25190e+05 3.15369e+04 -9.36529e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 6.26592e-01 2.01293e-04 DD step 35197999 load imb.: force 19.0% Step Time Lambda 35198000 703960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11257e+03 1.20872e+04 4.57000e+01 7.09651e+01 -9.09806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47351e+04 -1.51951e+04 -1.25594e+05 3.11192e+04 -9.44752e+04 Temperature Pressure (bar) Constr. rmsd 2.97670e+02 -3.51805e+01 1.88431e-04 DD step 35198499 load imb.: force 17.6% Step Time Lambda 35198500 703970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92498e+03 1.23370e+04 3.12514e+01 5.61623e+01 -9.06184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46912e+04 -1.51914e+04 -1.25152e+05 3.12706e+04 -9.38811e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 -5.16349e+01 1.91503e-04 DD step 35198999 load imb.: force 21.7% Step Time Lambda 35199000 703980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09924e+03 1.21724e+04 3.61957e+01 5.94214e+01 -9.09918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47286e+04 -1.53577e+04 -1.25711e+05 3.11552e+04 -9.45555e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 -2.89194e+01 1.94514e-04 DD step 35199499 load imb.: force 18.7% Step Time Lambda 35199500 703990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99957e+03 1.23345e+04 1.76567e+01 6.63011e+01 -9.15016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49484e+04 -1.52757e+04 -1.26308e+05 3.15996e+04 -9.47080e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 3.00486e+01 1.90490e-04 DD step 35199999 load imb.: force 19.7% Step Time Lambda 35200000 704000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03903e+03 1.21727e+04 3.39771e+01 6.02665e+01 -9.13101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49383e+04 -1.52304e+04 -1.26173e+05 3.15548e+04 -9.46180e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 1.49105e+01 2.10995e-04 DD step 35200499 load imb.: force 18.8% Step Time Lambda 35200500 704010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98765e+03 1.21963e+04 3.27381e+01 5.80647e+01 -9.08103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55356e+04 -1.53086e+04 -1.26380e+05 3.18031e+04 -9.45765e+04 Temperature Pressure (bar) Constr. rmsd 3.04212e+02 1.76673e+00 2.03665e-04 DD step 35200999 load imb.: force 24.7% Step Time Lambda 35201000 704020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00241e+03 1.20164e+04 2.92451e+01 4.37926e+01 -9.13826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47571e+04 -1.52358e+04 -1.26284e+05 3.17294e+04 -9.45542e+04 Temperature Pressure (bar) Constr. rmsd 3.03507e+02 5.95107e+01 1.86905e-04 DD step 35201499 load imb.: force 18.7% Step Time Lambda 35201500 704030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09280e+03 1.19178e+04 4.69469e+01 4.90173e+01 -9.11975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42697e+04 -1.51615e+04 -1.25522e+05 3.10627e+04 -9.44594e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 3.39353e+01 1.97652e-04 DD step 35201999 load imb.: force 20.3% Step Time Lambda 35202000 704040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05234e+03 1.21318e+04 3.61787e+01 7.46746e+01 -9.15871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47559e+04 -1.53517e+04 -1.26400e+05 3.15686e+04 -9.48311e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 -1.20168e+02 1.86903e-04 DD step 35202499 load imb.: force 18.8% Step Time Lambda 35202500 704050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96028e+03 1.22885e+04 3.55148e+01 4.16806e+01 -9.11073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46827e+04 -1.52406e+04 -1.25705e+05 3.12099e+04 -9.44948e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 -2.15185e+01 1.95889e-04 DD step 35202999 load imb.: force 20.6% Step Time Lambda 35203000 704060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95318e+03 1.19755e+04 2.95901e+01 5.99573e+01 -9.14345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43930e+04 -1.51891e+04 -1.25998e+05 3.10606e+04 -9.49378e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 -4.40806e+01 1.88553e-04 DD step 35203499 load imb.: force 17.4% Step Time Lambda 35203500 704070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00069e+03 1.21470e+04 3.69014e+01 9.40116e+01 -9.15111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47078e+04 -1.51833e+04 -1.26124e+05 3.13074e+04 -9.48162e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 3.97781e+01 1.93228e-04 DD step 35203999 load imb.: force 19.5% Step Time Lambda 35204000 704080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03457e+03 1.21245e+04 3.78324e+01 6.87525e+01 -9.10652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44276e+04 -1.51405e+04 -1.25368e+05 3.13959e+04 -9.39717e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 -5.58462e+01 1.97363e-04 DD step 35204499 load imb.: force 18.9% Step Time Lambda 35204500 704090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89557e+03 1.21937e+04 4.05530e+01 6.26164e+01 -9.14115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42029e+04 -1.51331e+04 -1.25555e+05 3.11074e+04 -9.44477e+04 Temperature Pressure (bar) Constr. rmsd 2.97557e+02 -1.54854e+02 1.86887e-04 DD step 35204999 load imb.: force 19.9% Step Time Lambda 35205000 704100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99659e+03 1.22173e+04 3.24804e+01 6.90495e+01 -9.13862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51131e+04 -1.52151e+04 -1.26399e+05 3.17153e+04 -9.46836e+04 Temperature Pressure (bar) Constr. rmsd 3.03372e+02 7.43131e+01 1.98637e-04 DD step 35205499 load imb.: force 20.2% Step Time Lambda 35205500 704110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21677e+03 1.24659e+04 2.48495e+01 5.30696e+01 -9.15473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56219e+04 -1.54629e+04 -1.26871e+05 3.16330e+04 -9.52384e+04 Temperature Pressure (bar) Constr. rmsd 3.02585e+02 -9.61755e+01 1.95983e-04 DD step 35205999 load imb.: force 18.6% Step Time Lambda 35206000 704120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11906e+03 1.21776e+04 4.73811e+01 6.20730e+01 -9.11995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46515e+04 -1.51997e+04 -1.25645e+05 3.11126e+04 -9.45320e+04 Temperature Pressure (bar) Constr. rmsd 2.97607e+02 -9.86411e+01 1.93495e-04 DD step 35206499 load imb.: force 21.4% Step Time Lambda 35206500 704130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23102e+03 1.24594e+04 2.53279e+01 6.97752e+01 -9.09700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52358e+04 -1.54972e+04 -1.25917e+05 3.14240e+04 -9.44934e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 4.20477e+00 2.15596e-04 DD step 35206999 load imb.: force 17.4% Step Time Lambda 35207000 704140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09463e+03 1.23387e+04 1.27625e+01 7.21196e+01 -9.08698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54092e+04 -1.54261e+04 -1.26187e+05 3.15294e+04 -9.46574e+04 Temperature Pressure (bar) Constr. rmsd 3.01594e+02 -1.77822e+01 1.97869e-04 DD step 35207499 load imb.: force 17.8% Step Time Lambda 35207500 704150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29103e+03 1.22849e+04 2.77206e+01 7.46469e+01 -9.08635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51435e+04 -1.54077e+04 -1.25736e+05 3.11615e+04 -9.45749e+04 Temperature Pressure (bar) Constr. rmsd 2.98075e+02 1.03570e+02 1.96700e-04 DD step 35207999 load imb.: force 17.7% Step Time Lambda 35208000 704160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06019e+03 1.21936e+04 3.26444e+01 6.24870e+01 -9.11363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44452e+04 -1.52626e+04 -1.25495e+05 3.14147e+04 -9.40804e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 -6.42472e+00 1.87358e-04 DD step 35208499 load imb.: force 18.8% Step Time Lambda 35208500 704170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24387e+03 1.21720e+04 2.41814e+01 6.23207e+01 -9.09552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49515e+04 -1.52245e+04 -1.25629e+05 3.08935e+04 -9.47353e+04 Temperature Pressure (bar) Constr. rmsd 2.95512e+02 1.68502e+01 1.90672e-04 DD step 35208999 load imb.: force 22.2% Step Time Lambda 35209000 704180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17021e+03 1.22381e+04 2.75524e+01 8.96320e+01 -9.15692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51869e+04 -1.51434e+04 -1.26374e+05 3.11187e+04 -9.52553e+04 Temperature Pressure (bar) Constr. rmsd 2.97666e+02 -7.75196e+01 1.86216e-04 DD step 35209499 load imb.: force 21.4% Step Time Lambda 35209500 704190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28928e+03 1.22643e+04 3.97344e+01 6.38224e+01 -9.15695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49122e+04 -1.54020e+04 -1.26227e+05 3.09230e+04 -9.53035e+04 Temperature Pressure (bar) Constr. rmsd 2.95794e+02 -9.89720e+01 2.01182e-04 DD step 35209999 load imb.: force 23.8% Step Time Lambda 35210000 704200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28332e+03 1.21143e+04 3.13290e+01 6.36901e+01 -9.13828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45503e+04 -1.54207e+04 -1.25861e+05 3.12590e+04 -9.46022e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 -2.26030e+01 1.87722e-04 DD step 35210499 load imb.: force 21.0% Step Time Lambda 35210500 704210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08313e+03 1.20240e+04 4.67699e+01 5.19448e+01 -9.13986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45031e+04 -1.51593e+04 -1.25855e+05 3.19572e+04 -9.38979e+04 Temperature Pressure (bar) Constr. rmsd 3.05686e+02 3.70513e+01 1.99697e-04 DD step 35210999 load imb.: force 20.5% Step Time Lambda 35211000 704220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05230e+03 1.24807e+04 5.20157e+01 5.53167e+01 -9.13970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45132e+04 -1.54371e+04 -1.25707e+05 3.10681e+04 -9.46390e+04 Temperature Pressure (bar) Constr. rmsd 2.97181e+02 -9.79235e+01 1.96720e-04 DD step 35211499 load imb.: force 19.6% Step Time Lambda 35211500 704230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85636e+03 1.22938e+04 2.03642e+01 5.32262e+01 -9.09420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51613e+04 -1.52593e+04 -1.26139e+05 3.14595e+04 -9.46794e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 -7.16043e+01 1.90265e-04 DD step 35211999 load imb.: force 19.5% Step Time Lambda 35212000 704240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04386e+03 1.22003e+04 3.78172e+01 7.24716e+01 -9.11989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48001e+04 -1.51350e+04 -1.25780e+05 3.12863e+04 -9.44933e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 6.46350e+00 1.97277e-04 DD step 35212499 load imb.: force 22.1% Step Time Lambda 35212500 704250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05932e+03 1.23241e+04 2.06258e+01 5.14769e+01 -9.19685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.52626e+04 -1.26513e+05 3.12264e+04 -9.52866e+04 Temperature Pressure (bar) Constr. rmsd 2.98696e+02 9.19407e+01 1.86283e-04 DD step 35212999 load imb.: force 20.1% Step Time Lambda 35213000 704260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38027e+03 1.23376e+04 4.11990e+01 6.95263e+01 -9.15747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48059e+04 -1.54516e+04 -1.26004e+05 3.13244e+04 -9.46792e+04 Temperature Pressure (bar) Constr. rmsd 2.99633e+02 1.46002e+02 1.97796e-04 DD step 35213499 load imb.: force 22.1% Step Time Lambda 35213500 704270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29729e+03 1.22531e+04 2.10606e+01 7.27745e+01 -9.09302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48611e+04 -1.51929e+04 -1.25340e+05 3.16292e+04 -9.37110e+04 Temperature Pressure (bar) Constr. rmsd 3.02548e+02 6.05433e+01 1.99363e-04 DD step 35213999 load imb.: force 19.7% Step Time Lambda 35214000 704280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09852e+03 1.21522e+04 3.58531e+01 5.93851e+01 -9.09318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51884e+04 -1.54082e+04 -1.26182e+05 3.13778e+04 -9.48047e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 -4.30690e+01 2.17147e-04 DD step 35214499 load imb.: force 21.2% Step Time Lambda 35214500 704290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05717e+03 1.24492e+04 3.08482e+01 6.09078e+01 -9.11412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46032e+04 -1.53192e+04 -1.25466e+05 3.15055e+04 -9.39601e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 -4.92391e+01 2.07997e-04 DD step 35214999 load imb.: force 22.1% Step Time Lambda 35215000 704300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90186e+03 1.23471e+04 2.96434e+01 1.04438e+02 -9.14459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46263e+04 -1.52491e+04 -1.25938e+05 3.15599e+04 -9.43784e+04 Temperature Pressure (bar) Constr. rmsd 3.01886e+02 2.11423e+00 2.03746e-04 DD step 35215499 load imb.: force 22.3% Step Time Lambda 35215500 704310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07660e+03 1.21546e+04 2.73204e+01 7.26694e+01 -9.05613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46232e+04 -1.51632e+04 -1.25016e+05 3.14103e+04 -9.36061e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 -2.60260e+01 1.93927e-04 DD step 35215999 load imb.: force 20.1% Step Time Lambda 35216000 704320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01726e+03 1.20597e+04 3.88373e+01 7.10062e+01 -9.13375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40739e+04 -1.51375e+04 -1.25362e+05 3.18239e+04 -9.35382e+04 Temperature Pressure (bar) Constr. rmsd 3.04411e+02 5.50860e+01 2.02363e-04 DD step 35216499 load imb.: force 21.2% Step Time Lambda 35216500 704330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14556e+03 1.20361e+04 3.32379e+01 6.17595e+01 -9.15280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42156e+04 -1.51572e+04 -1.25624e+05 3.16379e+04 -9.39863e+04 Temperature Pressure (bar) Constr. rmsd 3.02632e+02 4.71225e+01 1.97987e-04 DD step 35216999 load imb.: force 19.9% Step Time Lambda 35217000 704340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97789e+03 1.21998e+04 3.46071e+01 6.67728e+01 -9.06503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45847e+04 -1.52210e+04 -1.25177e+05 3.15421e+04 -9.36348e+04 Temperature Pressure (bar) Constr. rmsd 3.01716e+02 2.16946e+01 1.84282e-04 DD step 35217499 load imb.: force 20.9% Step Time Lambda 35217500 704350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92418e+03 1.22317e+04 2.71402e+01 5.27396e+01 -9.12081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46001e+04 -1.52994e+04 -1.25872e+05 3.10082e+04 -9.48637e+04 Temperature Pressure (bar) Constr. rmsd 2.96608e+02 -8.78432e+01 2.01496e-04 DD step 35217999 load imb.: force 23.8% Step Time Lambda 35218000 704360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04425e+03 1.22657e+04 4.38327e+01 6.26452e+01 -9.17169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50224e+04 -1.52843e+04 -1.26607e+05 3.10277e+04 -9.55794e+04 Temperature Pressure (bar) Constr. rmsd 2.96795e+02 1.74693e+01 1.88224e-04 DD step 35218499 load imb.: force 17.4% Step Time Lambda 35218500 704370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15142e+03 1.21602e+04 2.74178e+01 5.65057e+01 -9.09186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50199e+04 -1.52165e+04 -1.25759e+05 3.10509e+04 -9.47084e+04 Temperature Pressure (bar) Constr. rmsd 2.97017e+02 4.25012e+01 2.03188e-04 DD step 35218999 load imb.: force 22.8% Step Time Lambda 35219000 704380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84935e+03 1.24632e+04 2.80940e+01 8.25184e+01 -9.04809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53517e+04 -1.53566e+04 -1.25766e+05 3.16579e+04 -9.41082e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 1.26345e+02 2.04549e-04 DD step 35219499 load imb.: force 23.3% Step Time Lambda 35219500 704390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96978e+03 1.21801e+04 2.70439e+01 6.72309e+01 -9.16084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44899e+04 -1.51303e+04 -1.25984e+05 3.10828e+04 -9.49015e+04 Temperature Pressure (bar) Constr. rmsd 2.97322e+02 -2.82014e+01 1.83083e-04 DD step 35219999 load imb.: force 18.1% Step Time Lambda 35220000 704400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97078e+03 1.23329e+04 2.65822e+01 6.55584e+01 -9.10066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45335e+04 -1.52867e+04 -1.25431e+05 3.11688e+04 -9.42622e+04 Temperature Pressure (bar) Constr. rmsd 2.98145e+02 -2.33229e+01 1.95801e-04 DD step 35220499 load imb.: force 18.6% Step Time Lambda 35220500 704410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02177e+03 1.22295e+04 1.98532e+01 9.19772e+01 -9.12033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42607e+04 -1.51972e+04 -1.25298e+05 3.13208e+04 -9.39773e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 7.47448e+00 1.90775e-04 DD step 35220999 load imb.: force 17.7% Step Time Lambda 35221000 704420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11352e+03 1.21706e+04 3.42048e+01 5.19110e+01 -9.10660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43344e+04 -1.52261e+04 -1.25256e+05 3.13105e+04 -9.39458e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 -8.45407e+01 1.89023e-04 DD step 35221499 load imb.: force 18.9% Step Time Lambda 35221500 704430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92585e+03 1.22027e+04 2.70524e+01 6.47873e+01 -9.12087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44899e+04 -1.51480e+04 -1.25626e+05 3.13975e+04 -9.42286e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 1.64871e+01 1.98044e-04 DD step 35221999 load imb.: force 21.8% Step Time Lambda 35222000 704440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09085e+03 1.21678e+04 3.39459e+01 6.74240e+01 -9.09350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46278e+04 -1.51912e+04 -1.25394e+05 3.15216e+04 -9.38724e+04 Temperature Pressure (bar) Constr. rmsd 3.01520e+02 8.94301e+01 1.97853e-04 DD step 35222499 load imb.: force 18.5% Step Time Lambda 35222500 704450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87343e+03 1.21744e+04 3.82064e+01 5.99777e+01 -9.07198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44366e+04 -1.53132e+04 -1.25324e+05 3.13548e+04 -9.39689e+04 Temperature Pressure (bar) Constr. rmsd 2.99923e+02 -2.64457e+01 1.91176e-04 DD step 35222999 load imb.: force 20.7% Step Time Lambda 35223000 704460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05050e+03 1.20853e+04 3.35930e+01 1.19348e+02 -9.11196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47401e+04 -1.52397e+04 -1.25811e+05 3.16106e+04 -9.42001e+04 Temperature Pressure (bar) Constr. rmsd 3.02371e+02 4.62157e+01 1.93631e-04 DD step 35223499 load imb.: force 20.1% Step Time Lambda 35223500 704470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18617e+03 1.22640e+04 3.24199e+01 5.79313e+01 -9.08047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55172e+04 -1.51341e+04 -1.25915e+05 3.10844e+04 -9.48311e+04 Temperature Pressure (bar) Constr. rmsd 2.97337e+02 6.72147e+01 1.93260e-04 DD step 35223999 load imb.: force 19.7% Step Time Lambda 35224000 704480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00891e+03 1.21529e+04 4.34278e+01 7.32077e+01 -9.15136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44780e+04 -1.51902e+04 -1.25903e+05 3.13572e+04 -9.45461e+04 Temperature Pressure (bar) Constr. rmsd 2.99947e+02 -1.49134e+01 1.95040e-04 DD step 35224499 load imb.: force 17.1% Step Time Lambda 35224500 704490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95007e+03 1.24995e+04 3.92482e+01 4.30221e+01 -9.13512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55354e+04 -1.52774e+04 -1.26632e+05 3.12381e+04 -9.53941e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 4.82408e+01 2.02414e-04 DD step 35224999 load imb.: force 21.6% Step Time Lambda 35225000 704500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99351e+03 1.20366e+04 2.91260e+01 6.30827e+01 -9.11739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45428e+04 -1.52399e+04 -1.25834e+05 3.13618e+04 -9.44725e+04 Temperature Pressure (bar) Constr. rmsd 2.99991e+02 3.10787e+00 2.01804e-04 DD step 35225499 load imb.: force 17.7% Step Time Lambda 35225500 704510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00699e+03 1.23145e+04 3.84242e+01 6.23391e+01 -9.11854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50099e+04 -1.51892e+04 -1.25962e+05 3.15654e+04 -9.43968e+04 Temperature Pressure (bar) Constr. rmsd 3.01939e+02 5.46915e+01 2.00308e-04 DD step 35225999 load imb.: force 21.6% Step Time Lambda 35226000 704520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15812e+03 1.22524e+04 2.66714e+01 7.15420e+01 -9.10406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47814e+04 -1.52381e+04 -1.25551e+05 3.16500e+04 -9.39014e+04 Temperature Pressure (bar) Constr. rmsd 3.02748e+02 8.47781e+01 1.97478e-04 DD step 35226499 load imb.: force 18.3% Step Time Lambda 35226500 704530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93929e+03 1.23633e+04 2.42428e+01 7.08636e+01 -9.14361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47117e+04 -1.52724e+04 -1.26023e+05 3.17523e+04 -9.42703e+04 Temperature Pressure (bar) Constr. rmsd 3.03726e+02 5.19411e+01 1.93400e-04 DD step 35226999 load imb.: force 16.9% Step Time Lambda 35227000 704540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97517e+03 1.23859e+04 3.84505e+01 7.96219e+01 -9.16126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53899e+04 -1.55022e+04 -1.27025e+05 3.16469e+04 -9.53786e+04 Temperature Pressure (bar) Constr. rmsd 3.02718e+02 -1.39988e+01 1.94072e-04 DD step 35227499 load imb.: force 18.5% Step Time Lambda 35227500 704550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27230e+03 1.22855e+04 2.86728e+01 6.00524e+01 -9.18536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53922e+04 -1.54742e+04 -1.27074e+05 3.14228e+04 -9.56507e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 -2.67001e+01 1.94825e-04 DD step 35227999 load imb.: force 19.9% Step Time Lambda 35228000 704560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22716e+03 1.22976e+04 2.79174e+01 6.13048e+01 -9.17051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46513e+04 -1.52290e+04 -1.25971e+05 3.12235e+04 -9.47480e+04 Temperature Pressure (bar) Constr. rmsd 2.98668e+02 7.21205e+00 2.03702e-04 DD step 35228499 load imb.: force 17.8% Step Time Lambda 35228500 704570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07123e+03 1.22542e+04 2.64811e+01 9.20406e+01 -9.15319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45580e+04 -1.52797e+04 -1.25926e+05 3.11059e+04 -9.48198e+04 Temperature Pressure (bar) Constr. rmsd 2.97543e+02 -1.05268e+02 1.92128e-04 DD step 35228999 load imb.: force 18.3% Step Time Lambda 35229000 704580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04493e+03 1.23066e+04 2.63625e+01 5.45725e+01 -9.08647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53346e+04 -1.53293e+04 -1.26096e+05 3.12349e+04 -9.48612e+04 Temperature Pressure (bar) Constr. rmsd 2.98777e+02 8.28444e+01 1.92231e-04 DD step 35229499 load imb.: force 21.2% Step Time Lambda 35229500 704590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96606e+03 1.22792e+04 2.32137e+01 5.64403e+01 -9.14360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51627e+04 -1.53709e+04 -1.26645e+05 3.12561e+04 -9.53885e+04 Temperature Pressure (bar) Constr. rmsd 2.98980e+02 -8.84177e+01 1.92150e-04 DD step 35229999 load imb.: force 20.7% Step Time Lambda 35230000 704600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83894e+03 1.23183e+04 2.75314e+01 4.52488e+01 -9.15510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44635e+04 -1.53366e+04 -1.26121e+05 3.16669e+04 -9.44542e+04 Temperature Pressure (bar) Constr. rmsd 3.02910e+02 -3.81479e+01 2.01292e-04 DD step 35230499 load imb.: force 20.2% Step Time Lambda 35230500 704610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08132e+03 1.23845e+04 2.34870e+01 7.13763e+01 -9.14448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53156e+04 -1.54801e+04 -1.26680e+05 3.15459e+04 -9.51339e+04 Temperature Pressure (bar) Constr. rmsd 3.01751e+02 4.56082e+01 1.95410e-04 DD step 35230999 load imb.: force 19.4% Step Time Lambda 35231000 704620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24568e+03 1.22408e+04 2.73526e+01 5.53745e+01 -9.13056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47173e+04 -1.52219e+04 -1.25676e+05 3.13285e+04 -9.43470e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 3.78636e+01 1.93716e-04 DD step 35231499 load imb.: force 20.9% Step Time Lambda 35231500 704630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04617e+03 1.20393e+04 4.33546e+01 8.78842e+01 -9.12068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39278e+04 -1.49565e+04 -1.24874e+05 3.09970e+04 -9.38775e+04 Temperature Pressure (bar) Constr. rmsd 2.96501e+02 -5.36610e+01 1.81218e-04 DD step 35231999 load imb.: force 19.5% Step Time Lambda 35232000 704640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09165e+03 1.22378e+04 3.71358e+01 7.51398e+01 -9.09896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49832e+04 -1.51577e+04 -1.25689e+05 3.14943e+04 -9.41944e+04 Temperature Pressure (bar) Constr. rmsd 3.01258e+02 -3.12519e+01 1.97648e-04 DD step 35232499 load imb.: force 18.2% Step Time Lambda 35232500 704650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00886e+03 1.20787e+04 3.32586e+01 7.24885e+01 -9.12344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44857e+04 -1.50130e+04 -1.25540e+05 3.14933e+04 -9.40464e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 9.88977e+01 1.96364e-04 DD step 35232999 load imb.: force 19.7% Step Time Lambda 35233000 704660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11893e+03 1.24542e+04 3.18579e+01 4.00176e+01 -9.07641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56990e+04 -1.53935e+04 -1.26212e+05 3.12913e+04 -9.49203e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 7.89520e+01 1.96720e-04 DD step 35233499 load imb.: force 19.8% Step Time Lambda 35233500 704670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11090e+03 1.19839e+04 4.05096e+01 1.04910e+02 -9.13903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41667e+04 -1.52817e+04 -1.25598e+05 3.17325e+04 -9.38660e+04 Temperature Pressure (bar) Constr. rmsd 3.03536e+02 8.46616e+01 2.10380e-04 DD step 35233999 load imb.: force 17.9% Step Time Lambda 35234000 704680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92395e+03 1.23296e+04 2.50951e+01 9.24835e+01 -9.05874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50966e+04 -1.53458e+04 -1.25659e+05 3.14539e+04 -9.42048e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 -5.58560e+01 2.00215e-04 DD step 35234499 load imb.: force 21.6% Step Time Lambda 35234500 704690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23779e+03 1.20869e+04 2.81139e+01 5.81787e+01 -9.10659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47522e+04 -1.52668e+04 -1.25674e+05 3.10859e+04 -9.45880e+04 Temperature Pressure (bar) Constr. rmsd 2.97352e+02 -8.14131e+01 1.95243e-04 DD step 35234999 load imb.: force 19.9% Step Time Lambda 35235000 704700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03208e+03 1.21330e+04 2.84720e+01 6.35698e+01 -9.14589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53167e+04 -1.52811e+04 -1.26800e+05 3.10913e+04 -9.57084e+04 Temperature Pressure (bar) Constr. rmsd 2.97404e+02 4.20771e+01 1.94685e-04 DD step 35235499 load imb.: force 22.8% Step Time Lambda 35235500 704710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07238e+03 1.23844e+04 3.81023e+01 5.80555e+01 -9.08361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49892e+04 -1.52955e+04 -1.25568e+05 3.09696e+04 -9.45983e+04 Temperature Pressure (bar) Constr. rmsd 2.96240e+02 -9.63309e+01 1.86046e-04 DD step 35235999 load imb.: force 22.6% Step Time Lambda 35236000 704720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14099e+03 1.24820e+04 3.88596e+01 6.59583e+01 -9.12680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49981e+04 -1.54574e+04 -1.25996e+05 3.15554e+04 -9.44402e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 9.42102e+01 2.03467e-04 DD step 35236499 load imb.: force 19.8% Step Time Lambda 35236500 704730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94050e+03 1.23930e+04 3.07453e+01 6.47786e+01 -9.08130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45995e+04 -1.51571e+04 -1.25140e+05 3.11272e+04 -9.40133e+04 Temperature Pressure (bar) Constr. rmsd 2.97747e+02 -1.90626e+01 1.92312e-04 DD step 35236999 load imb.: force 20.1% Step Time Lambda 35237000 704740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10789e+03 1.24121e+04 4.60838e+01 6.17368e+01 -9.14016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47640e+04 -1.54656e+04 -1.26003e+05 3.15926e+04 -9.44107e+04 Temperature Pressure (bar) Constr. rmsd 3.02199e+02 -4.59944e+01 1.96384e-04 DD step 35237499 load imb.: force 19.4% Step Time Lambda 35237500 704750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07874e+03 1.23078e+04 1.98673e+01 7.33233e+01 -9.09817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57449e+04 -1.54242e+04 -1.26671e+05 3.12829e+04 -9.53882e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 4.96401e+01 1.97801e-04 DD step 35237999 load imb.: force 21.4% Step Time Lambda 35238000 704760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87325e+03 1.23534e+04 2.85208e+01 6.12878e+01 -9.04476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52163e+04 -1.53081e+04 -1.25656e+05 3.10596e+04 -9.45960e+04 Temperature Pressure (bar) Constr. rmsd 2.97100e+02 2.56605e+00 1.88734e-04 DD step 35238499 load imb.: force 22.0% Step Time Lambda 35238500 704770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93079e+03 1.21906e+04 2.49685e+01 9.67880e+01 -9.07430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49428e+04 -1.52697e+04 -1.25712e+05 3.16865e+04 -9.40259e+04 Temperature Pressure (bar) Constr. rmsd 3.03096e+02 -1.10328e+02 2.03529e-04 DD step 35238999 load imb.: force 22.4% Step Time Lambda 35239000 704780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97758e+03 1.22589e+04 5.55628e+01 5.19782e+01 -9.09829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55831e+04 -1.53488e+04 -1.26571e+05 3.12707e+04 -9.53001e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 1.06084e+02 2.01274e-04 DD step 35239499 load imb.: force 20.0% Step Time Lambda 35239500 704790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94708e+03 1.20662e+04 3.63849e+01 6.01557e+01 -9.01526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50733e+04 -1.51331e+04 -1.25249e+05 3.12983e+04 -9.39508e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 -4.60885e+01 1.99352e-04 DD step 35239999 load imb.: force 18.6% Step Time Lambda 35240000 704800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88039e+03 1.23683e+04 2.96275e+01 7.24114e+01 -9.11145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47617e+04 -1.52501e+04 -1.25776e+05 3.15990e+04 -9.41765e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 -6.02561e+01 1.90964e-04 DD step 35240499 load imb.: force 19.0% Step Time Lambda 35240500 704810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08449e+03 1.23103e+04 2.61457e+01 6.01974e+01 -9.08782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.53790e+04 -1.25631e+05 3.16020e+04 -9.40286e+04 Temperature Pressure (bar) Constr. rmsd 3.02289e+02 4.76573e+01 1.86896e-04 DD step 35240999 load imb.: force 25.3% Step Time Lambda 35241000 704820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03749e+03 1.22778e+04 2.31038e+01 7.06394e+01 -9.12661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41271e+04 -1.52715e+04 -1.25256e+05 3.14383e+04 -9.38174e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 -5.34617e+01 2.04123e-04 DD step 35241499 load imb.: force 19.5% Step Time Lambda 35241500 704830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14452e+03 1.23108e+04 3.00493e+01 5.88478e+01 -9.08489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50181e+04 -1.53468e+04 -1.25670e+05 3.10775e+04 -9.45922e+04 Temperature Pressure (bar) Constr. rmsd 2.97271e+02 7.13663e+01 2.04861e-04 DD step 35241999 load imb.: force 19.7% Step Time Lambda 35242000 704840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10116e+03 1.22855e+04 4.47768e+01 5.08774e+01 -9.10566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51526e+04 -1.53023e+04 -1.26029e+05 3.13251e+04 -9.47041e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 -1.61660e+01 1.89659e-04 DD step 35242499 load imb.: force 21.7% Step Time Lambda 35242500 704850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95095e+03 1.21229e+04 1.93873e+01 4.65337e+01 -9.11640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44908e+04 -1.51554e+04 -1.25670e+05 3.12490e+04 -9.44213e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 1.24827e+01 1.96822e-04 DD step 35242999 load imb.: force 18.2% Step Time Lambda 35243000 704860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35722e+03 1.22193e+04 2.47022e+01 6.19406e+01 -9.13546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56759e+04 -1.54774e+04 -1.26845e+05 3.15241e+04 -9.53207e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 8.05523e+01 2.08760e-04 DD step 35243499 load imb.: force 17.2% Step Time Lambda 35243500 704870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09017e+03 1.22893e+04 2.29067e+01 6.46658e+01 -9.11116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46545e+04 -1.52647e+04 -1.25564e+05 3.19637e+04 -9.36001e+04 Temperature Pressure (bar) Constr. rmsd 3.05748e+02 1.78219e+01 1.97060e-04 DD step 35243999 load imb.: force 18.3% Step Time Lambda 35244000 704880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07301e+03 1.24056e+04 2.90612e+01 4.84471e+01 -9.10340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50587e+04 -1.53824e+04 -1.25919e+05 3.16500e+04 -9.42690e+04 Temperature Pressure (bar) Constr. rmsd 3.02748e+02 -3.67313e+01 2.06355e-04 DD step 35244499 load imb.: force 18.7% Step Time Lambda 35244500 704890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16664e+03 1.23553e+04 2.21770e+01 5.96496e+01 -9.13305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47193e+04 -1.54400e+04 -1.25886e+05 3.12434e+04 -9.46426e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 -4.19665e+01 1.93788e-04 DD step 35244999 load imb.: force 17.7% Step Time Lambda 35245000 704900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11677e+03 1.21538e+04 2.12265e+01 5.74903e+01 -9.14464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46289e+04 -1.52366e+04 -1.25963e+05 3.11055e+04 -9.48571e+04 Temperature Pressure (bar) Constr. rmsd 2.97539e+02 -1.64147e+01 2.00607e-04 DD step 35245499 load imb.: force 16.8% Step Time Lambda 35245500 704910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95826e+03 1.20798e+04 1.97269e+01 6.22639e+01 -9.05795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48215e+04 -1.52217e+04 -1.25503e+05 3.16409e+04 -9.38617e+04 Temperature Pressure (bar) Constr. rmsd 3.02661e+02 -7.29517e+00 1.98609e-04 DD step 35245999 load imb.: force 18.3% Step Time Lambda 35246000 704920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19664e+03 1.23279e+04 2.91625e+01 5.35030e+01 -9.11535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48532e+04 -1.52174e+04 -1.25617e+05 3.14961e+04 -9.41208e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 3.91104e+01 1.96586e-04 DD step 35246499 load imb.: force 22.0% Step Time Lambda 35246500 704930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92340e+03 1.21251e+04 2.41446e+01 5.72097e+01 -9.08887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46870e+04 -1.50705e+04 -1.25516e+05 3.12013e+04 -9.43151e+04 Temperature Pressure (bar) Constr. rmsd 2.98455e+02 -1.33329e+02 2.03527e-04 DD step 35246999 load imb.: force 18.3% Step Time Lambda 35247000 704940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94101e+03 1.20160e+04 1.56216e+01 5.08582e+01 -9.07429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46646e+04 -1.51054e+04 -1.25489e+05 3.10068e+04 -9.44826e+04 Temperature Pressure (bar) Constr. rmsd 2.96595e+02 4.34885e+01 1.90240e-04 DD step 35247499 load imb.: force 20.1% Step Time Lambda 35247500 704950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97555e+03 1.22344e+04 2.94232e+01 7.90391e+01 -9.13747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46966e+04 -1.52094e+04 -1.25962e+05 3.18895e+04 -9.40727e+04 Temperature Pressure (bar) Constr. rmsd 3.05039e+02 -3.93839e+00 1.90533e-04 DD step 35247999 load imb.: force 17.1% Step Time Lambda 35248000 704960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18510e+03 1.23343e+04 3.81309e+01 8.51938e+01 -9.06840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48421e+04 -1.51758e+04 -1.25059e+05 3.14805e+04 -9.35787e+04 Temperature Pressure (bar) Constr. rmsd 3.01126e+02 6.01176e+01 1.83141e-04 DD step 35248499 load imb.: force 17.0% Step Time Lambda 35248500 704970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03611e+03 1.22871e+04 3.66707e+01 4.60001e+01 -9.12973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42324e+04 -1.51054e+04 -1.25229e+05 3.10833e+04 -9.41459e+04 Temperature Pressure (bar) Constr. rmsd 2.97327e+02 -1.79585e+01 1.87070e-04 DD step 35248999 load imb.: force 18.1% Step Time Lambda 35249000 704980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83726e+03 1.21299e+04 1.52938e+01 6.40512e+01 -9.05413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50617e+04 -1.49983e+04 -1.25555e+05 3.07180e+04 -9.48367e+04 Temperature Pressure (bar) Constr. rmsd 2.93833e+02 -1.91870e+01 1.85490e-04 DD step 35249499 load imb.: force 19.0% Step Time Lambda 35249500 704990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06994e+03 1.23063e+04 2.43515e+01 7.91115e+01 -9.10617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49445e+04 -1.52813e+04 -1.25808e+05 3.15314e+04 -9.42764e+04 Temperature Pressure (bar) Constr. rmsd 3.01613e+02 -6.67491e+01 1.99277e-04 DD step 35249999 load imb.: force 18.8% Step Time Lambda 35250000 705000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16814e+03 1.24099e+04 3.47876e+01 6.59986e+01 -9.04183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46843e+04 -1.54654e+04 -1.24889e+05 3.07457e+04 -9.41435e+04 Temperature Pressure (bar) Constr. rmsd 2.94098e+02 2.61705e+01 1.99906e-04 DD step 35250499 load imb.: force 20.9% Step Time Lambda 35250500 705010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15182e+03 1.22937e+04 2.99970e+01 6.20054e+01 -9.06704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49701e+04 -1.52714e+04 -1.25374e+05 3.18335e+04 -9.35410e+04 Temperature Pressure (bar) Constr. rmsd 3.04503e+02 -9.09493e+00 1.93079e-04 DD step 35250999 load imb.: force 24.1% Step Time Lambda 35251000 705020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89493e+03 1.22533e+04 3.51959e+01 5.88884e+01 -9.10773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43789e+04 -1.51759e+04 -1.25390e+05 3.14546e+04 -9.39351e+04 Temperature Pressure (bar) Constr. rmsd 3.00879e+02 -3.25141e+01 1.86467e-04 DD step 35251499 load imb.: force 16.9% Step Time Lambda 35251500 705030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95672e+03 1.23576e+04 2.36668e+01 5.31913e+01 -9.10912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45718e+04 -1.52650e+04 -1.25537e+05 3.11994e+04 -9.43374e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 -1.18634e+02 1.91153e-04 DD step 35251999 load imb.: force 17.9% Step Time Lambda 35252000 705040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96585e+03 1.22445e+04 1.69323e+01 8.18185e+01 -9.08478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48775e+04 -1.52881e+04 -1.25704e+05 3.13494e+04 -9.43549e+04 Temperature Pressure (bar) Constr. rmsd 2.99872e+02 -2.88403e+01 2.00023e-04 DD step 35252499 load imb.: force 23.3% Step Time Lambda 35252500 705050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12504e+03 1.21434e+04 1.91473e+01 6.51329e+01 -9.13801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53560e+04 -1.51989e+04 -1.26582e+05 3.15129e+04 -9.50694e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 -2.31695e+01 1.89634e-04 DD step 35252999 load imb.: force 21.6% Step Time Lambda 35253000 705060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93454e+03 1.21400e+04 3.56342e+01 3.86717e+01 -9.07324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49770e+04 -1.51105e+04 -1.25671e+05 3.16862e+04 -9.39849e+04 Temperature Pressure (bar) Constr. rmsd 3.03094e+02 -5.81436e+01 2.10369e-04 DD step 35253499 load imb.: force 18.7% Step Time Lambda 35253500 705070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93137e+03 1.23342e+04 2.47050e+01 6.59690e+01 -9.07391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51780e+04 -1.53007e+04 -1.25861e+05 3.15247e+04 -9.43368e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 5.13247e+01 2.07046e-04 DD step 35253999 load imb.: force 19.2% Step Time Lambda 35254000 705080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18145e+03 1.22808e+04 4.11957e+01 5.03364e+01 -9.12193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44645e+04 -1.51915e+04 -1.25322e+05 3.14774e+04 -9.38441e+04 Temperature Pressure (bar) Constr. rmsd 3.01097e+02 1.87668e+00 1.95752e-04 DD step 35254499 load imb.: force 19.1% Step Time Lambda 35254500 705090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08937e+03 1.22428e+04 2.33230e+01 8.56562e+01 -9.11644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45750e+04 -1.52930e+04 -1.25591e+05 3.15276e+04 -9.40637e+04 Temperature Pressure (bar) Constr. rmsd 3.01577e+02 -1.44154e+01 1.99562e-04 DD step 35254999 load imb.: force 26.8% Step Time Lambda 35255000 705100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01541e+03 1.23337e+04 2.46181e+01 4.03383e+01 -9.06922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54212e+04 -1.52578e+04 -1.25957e+05 3.13350e+04 -9.46220e+04 Temperature Pressure (bar) Constr. rmsd 2.99735e+02 5.48607e+01 1.91868e-04 DD step 35255499 load imb.: force 22.1% Step Time Lambda 35255500 705110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04517e+03 1.21961e+04 2.74738e+01 5.74173e+01 -9.07179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44910e+04 -1.51889e+04 -1.25072e+05 3.12689e+04 -9.38027e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 -7.84347e-01 1.98155e-04 DD step 35255999 load imb.: force 17.3% Step Time Lambda 35256000 705120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17752e+03 1.22785e+04 2.49807e+01 6.69169e+01 -9.10620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42766e+04 -1.53107e+04 -1.25101e+05 3.10651e+04 -9.40363e+04 Temperature Pressure (bar) Constr. rmsd 2.97153e+02 7.01517e+00 1.93531e-04 DD step 35256499 load imb.: force 20.1% Step Time Lambda 35256500 705130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09132e+03 1.23641e+04 2.66920e+01 5.95251e+01 -9.10387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56470e+04 -1.52738e+04 -1.26418e+05 3.15322e+04 -9.48857e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 3.93738e+01 2.01536e-04 DD step 35256999 load imb.: force 18.6% Step Time Lambda 35257000 705140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03700e+03 1.23540e+04 2.66292e+01 6.47120e+01 -9.11359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45029e+04 -1.52904e+04 -1.25447e+05 3.13218e+04 -9.41251e+04 Temperature Pressure (bar) Constr. rmsd 2.99608e+02 3.82039e+01 1.91156e-04 DD step 35257499 load imb.: force 19.5% Step Time Lambda 35257500 705150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16442e+03 1.23074e+04 3.18163e+01 4.42283e+01 -9.11033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46211e+04 -1.51635e+04 -1.25340e+05 3.15317e+04 -9.38083e+04 Temperature Pressure (bar) Constr. rmsd 3.01616e+02 2.84187e+01 1.96117e-04 DD step 35257999 load imb.: force 19.6% Step Time Lambda 35258000 705160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06881e+03 1.21471e+04 1.86437e+01 4.80069e+01 -9.09886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40144e+04 -1.51932e+04 -1.24914e+05 3.11675e+04 -9.37461e+04 Temperature Pressure (bar) Constr. rmsd 2.98132e+02 -6.91826e+01 2.00155e-04 DD step 35258499 load imb.: force 18.8% Step Time Lambda 35258500 705170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05654e+03 1.22199e+04 3.79129e+01 7.01186e+01 -9.03166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55521e+04 -1.51728e+04 -1.25657e+05 3.20811e+04 -9.35759e+04 Temperature Pressure (bar) Constr. rmsd 3.06872e+02 -2.15222e+00 1.99760e-04 DD step 35258999 load imb.: force 25.6% Step Time Lambda 35259000 705180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95827e+03 1.23270e+04 3.16373e+01 5.41806e+01 -9.12920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49476e+04 -1.53174e+04 -1.26186e+05 3.13181e+04 -9.48677e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 3.09912e+01 1.97375e-04 DD step 35259499 load imb.: force 17.2% Step Time Lambda 35259500 705190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96402e+03 1.23299e+04 4.34551e+01 5.85846e+01 -9.10190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48316e+04 -1.50809e+04 -1.25536e+05 3.13375e+04 -9.41982e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 -6.49756e+01 2.14214e-04 DD step 35259999 load imb.: force 18.9% Step Time Lambda 35260000 705200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87299e+03 1.23126e+04 2.99610e+01 5.47876e+01 -9.04866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46879e+04 -1.51842e+04 -1.25088e+05 3.12076e+04 -9.38808e+04 Temperature Pressure (bar) Constr. rmsd 2.98516e+02 9.74855e+01 1.91987e-04 DD step 35260499 load imb.: force 23.1% Step Time Lambda 35260500 705210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26804e+03 1.22679e+04 2.19521e+01 7.71505e+01 -9.08892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49376e+04 -1.53281e+04 -1.25520e+05 3.20981e+04 -9.34218e+04 Temperature Pressure (bar) Constr. rmsd 3.07034e+02 1.80895e+01 1.99866e-04 DD step 35260999 load imb.: force 22.7% Step Time Lambda 35261000 705220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05835e+03 1.22254e+04 3.19081e+01 6.64934e+01 -9.10115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53492e+04 -1.53567e+04 -1.26335e+05 3.13064e+04 -9.50288e+04 Temperature Pressure (bar) Constr. rmsd 2.99461e+02 1.75430e+02 1.97600e-04 DD step 35261499 load imb.: force 18.2% Step Time Lambda 35261500 705230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05449e+03 1.22805e+04 2.81031e+01 4.55257e+01 -9.14169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50819e+04 -1.52741e+04 -1.26364e+05 3.14149e+04 -9.49493e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 3.21235e+01 2.01457e-04 DD step 35261999 load imb.: force 18.7% Step Time Lambda 35262000 705240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18016e+03 1.24744e+04 3.27461e+01 7.97289e+01 -9.11591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51473e+04 -1.52547e+04 -1.25794e+05 3.14141e+04 -9.43800e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 3.01866e+01 2.13461e-04 DD step 35262499 load imb.: force 17.9% Step Time Lambda 35262500 705250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00507e+03 1.22523e+04 3.59146e+01 5.72655e+01 -9.14636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43478e+04 -1.51442e+04 -1.25605e+05 3.11002e+04 -9.45048e+04 Temperature Pressure (bar) Constr. rmsd 2.97489e+02 -5.90108e+01 1.98047e-04 DD step 35262999 load imb.: force 19.2% Step Time Lambda 35263000 705260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13333e+03 1.23527e+04 3.91632e+01 6.01140e+01 -9.10453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48972e+04 -1.53207e+04 -1.25678e+05 3.13200e+04 -9.43579e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 1.35892e+02 1.93021e-04 DD step 35263499 load imb.: force 20.7% Step Time Lambda 35263500 705270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18297e+03 1.22208e+04 3.30378e+01 5.73646e+01 -9.08486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42796e+04 -1.52954e+04 -1.24929e+05 3.08150e+04 -9.41143e+04 Temperature Pressure (bar) Constr. rmsd 2.94761e+02 -2.57699e+01 1.88158e-04 DD step 35263999 load imb.: force 18.8% Step Time Lambda 35264000 705280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99808e+03 1.23884e+04 3.17516e+01 8.44154e+01 -9.10633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43551e+04 -1.53350e+04 -1.25251e+05 3.17922e+04 -9.34586e+04 Temperature Pressure (bar) Constr. rmsd 3.04108e+02 -6.48724e+01 1.94698e-04 DD step 35264499 load imb.: force 19.3% Step Time Lambda 35264500 705290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29621e+03 1.23002e+04 3.17371e+01 6.05718e+01 -9.07832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49410e+04 -1.53059e+04 -1.25341e+05 3.15624e+04 -9.37789e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 8.81750e+01 1.91269e-04 DD step 35264999 load imb.: force 20.5% Step Time Lambda 35265000 705300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22323e+03 1.20061e+04 2.52516e+01 6.60476e+01 -9.14059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45415e+04 -1.52330e+04 -1.25860e+05 3.15493e+04 -9.43104e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 1.12548e+02 1.93449e-04 DD step 35265499 load imb.: force 23.7% Step Time Lambda 35265500 705310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90659e+03 1.20542e+04 2.52191e+01 6.40897e+01 -9.11680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44470e+04 -1.50172e+04 -1.25582e+05 3.09182e+04 -9.46640e+04 Temperature Pressure (bar) Constr. rmsd 2.95747e+02 -5.49270e+01 1.86410e-04 DD step 35265999 load imb.: force 17.3% Step Time Lambda 35266000 705320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03382e+03 1.23090e+04 1.88661e+01 7.48101e+01 -9.15311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47568e+04 -1.51429e+04 -1.25994e+05 3.15784e+04 -9.44160e+04 Temperature Pressure (bar) Constr. rmsd 3.02062e+02 -3.90109e+01 1.91558e-04 DD step 35266499 load imb.: force 20.8% Step Time Lambda 35266500 705330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29093e+03 1.21592e+04 3.30772e+01 7.44621e+01 -9.07467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52386e+04 -1.52906e+04 -1.25718e+05 3.09887e+04 -9.47295e+04 Temperature Pressure (bar) Constr. rmsd 2.96422e+02 9.55882e+01 1.99038e-04 DD step 35266999 load imb.: force 19.7% Step Time Lambda 35267000 705340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07605e+03 1.23191e+04 3.02805e+01 6.02617e+01 -9.08814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51955e+04 -1.51993e+04 -1.25791e+05 3.16028e+04 -9.41877e+04 Temperature Pressure (bar) Constr. rmsd 3.02296e+02 1.47085e+02 1.98567e-04 DD step 35267499 load imb.: force 17.9% Step Time Lambda 35267500 705350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07945e+03 1.21815e+04 3.65297e+01 5.12286e+01 -9.15792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46675e+04 -1.52004e+04 -1.26098e+05 3.15807e+04 -9.45178e+04 Temperature Pressure (bar) Constr. rmsd 3.02085e+02 8.09767e+01 2.13031e-04 DD step 35267999 load imb.: force 19.5% Step Time Lambda 35268000 705360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01691e+03 1.25007e+04 2.22895e+01 7.87905e+01 -9.17894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47599e+04 -1.53543e+04 -1.26285e+05 3.12546e+04 -9.50303e+04 Temperature Pressure (bar) Constr. rmsd 2.98966e+02 -3.54296e+01 1.95890e-04 DD step 35268499 load imb.: force 18.6% Step Time Lambda 35268500 705370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96545e+03 1.21829e+04 4.28522e+01 5.21344e+01 -9.14932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44543e+04 -1.51622e+04 -1.25866e+05 3.11827e+04 -9.46836e+04 Temperature Pressure (bar) Constr. rmsd 2.98277e+02 -3.42560e+01 1.92457e-04 DD step 35268999 load imb.: force 19.5% Step Time Lambda 35269000 705380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98993e+03 1.22163e+04 4.91500e+01 5.44247e+01 -9.14401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47897e+04 -1.51927e+04 -1.26113e+05 3.14039e+04 -9.47088e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 7.00303e+01 2.06337e-04 DD step 35269499 load imb.: force 17.2% Step Time Lambda 35269500 705390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04886e+03 1.22118e+04 2.45736e+01 7.58412e+01 -9.15016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51071e+04 -1.51257e+04 -1.26373e+05 3.16317e+04 -9.47416e+04 Temperature Pressure (bar) Constr. rmsd 3.02572e+02 9.47305e+01 1.99281e-04 DD step 35269999 load imb.: force 19.4% Step Time Lambda 35270000 705400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09732e+03 1.20973e+04 3.55441e+01 4.42469e+01 -9.11332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42052e+04 -1.51509e+04 -1.25215e+05 3.11059e+04 -9.41090e+04 Temperature Pressure (bar) Constr. rmsd 2.97543e+02 -1.29632e+01 1.96579e-04 DD step 35270499 load imb.: force 20.1% Step Time Lambda 35270500 705410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97683e+03 1.22197e+04 2.85981e+01 6.63316e+01 -9.11612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45967e+04 -1.52901e+04 -1.25757e+05 3.12749e+04 -9.44817e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 5.46184e+01 1.92034e-04 DD step 35270999 load imb.: force 19.1% Step Time Lambda 35271000 705420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94181e+03 1.23280e+04 2.07635e+01 5.91868e+01 -9.13819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42827e+04 -1.52886e+04 -1.25603e+05 3.17605e+04 -9.38429e+04 Temperature Pressure (bar) Constr. rmsd 3.03804e+02 -1.57509e+01 2.04890e-04 DD step 35271499 load imb.: force 16.8% Step Time Lambda 35271500 705430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07551e+03 1.22323e+04 2.16990e+01 5.61165e+01 -9.16348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43742e+04 -1.51057e+04 -1.25729e+05 3.12465e+04 -9.44825e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 2.17883e+01 1.98902e-04 DD step 35271999 load imb.: force 17.1% Step Time Lambda 35272000 705440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90916e+03 1.21353e+04 1.97309e+01 5.88671e+01 -9.13038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45385e+04 -1.51931e+04 -1.25912e+05 3.16063e+04 -9.43061e+04 Temperature Pressure (bar) Constr. rmsd 3.02329e+02 9.96986e+00 1.99619e-04 DD step 35272499 load imb.: force 19.9% Step Time Lambda 35272500 705450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11095e+03 1.23131e+04 3.76652e+01 5.65285e+01 -9.09558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50493e+04 -1.53526e+04 -1.25839e+05 3.13101e+04 -9.45292e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 -1.53716e+02 1.92522e-04 DD step 35272999 load imb.: force 19.0% Step Time Lambda 35273000 705460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10724e+03 1.23571e+04 2.03599e+01 4.30654e+01 -9.06219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50454e+04 -1.53977e+04 -1.25537e+05 3.09678e+04 -9.45694e+04 Temperature Pressure (bar) Constr. rmsd 2.96222e+02 5.32726e+00 1.88160e-04 DD step 35273499 load imb.: force 18.4% Step Time Lambda 35273500 705470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03225e+03 1.22274e+04 3.14256e+01 5.54079e+01 -9.14100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42258e+04 -1.52463e+04 -1.25536e+05 3.15171e+04 -9.40186e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 6.78884e+01 1.99385e-04 DD step 35273999 load imb.: force 19.2% Step Time Lambda 35274000 705480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95258e+03 1.22553e+04 3.16810e+01 8.78456e+01 -9.08467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50965e+04 -1.51887e+04 -1.25805e+05 3.12316e+04 -9.45730e+04 Temperature Pressure (bar) Constr. rmsd 2.98745e+02 -8.78785e+01 1.90487e-04 DD step 35274499 load imb.: force 17.7% Step Time Lambda 35274500 705490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14983e+03 1.22445e+04 3.57928e+01 8.48830e+01 -9.18628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41969e+04 -1.51351e+04 -1.25680e+05 3.14722e+04 -9.42075e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 1.00059e+01 1.97315e-04 DD step 35274999 load imb.: force 19.9% Step Time Lambda 35275000 705500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05699e+03 1.23585e+04 3.22512e+01 6.06332e+01 -9.11832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52294e+04 -1.52125e+04 -1.26117e+05 3.10705e+04 -9.50462e+04 Temperature Pressure (bar) Constr. rmsd 2.97204e+02 1.61863e+02 1.92699e-04 DD step 35275499 load imb.: force 19.4% Step Time Lambda 35275500 705510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11884e+03 1.21295e+04 2.27088e+01 5.99987e+01 -9.14250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48518e+04 -1.52519e+04 -1.26198e+05 3.14946e+04 -9.47031e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 -9.00994e+01 1.89055e-04 DD step 35275999 load imb.: force 20.7% Step Time Lambda 35276000 705520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92001e+03 1.23783e+04 2.15110e+01 7.43051e+01 -9.09438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47806e+04 -1.52061e+04 -1.25536e+05 3.19244e+04 -9.36120e+04 Temperature Pressure (bar) Constr. rmsd 3.05372e+02 -5.30960e+00 1.91965e-04 DD step 35276499 load imb.: force 19.2% Step Time Lambda 35276500 705530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21021e+03 1.23340e+04 3.20219e+01 9.74311e+01 -9.08324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52749e+04 -1.52652e+04 -1.25699e+05 3.15106e+04 -9.41883e+04 Temperature Pressure (bar) Constr. rmsd 3.01414e+02 9.54959e+01 2.00045e-04 DD step 35276999 load imb.: force 21.0% Step Time Lambda 35277000 705540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07252e+03 1.22369e+04 2.95073e+01 7.03843e+01 -9.13657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46723e+04 -1.52878e+04 -1.25916e+05 3.15737e+04 -9.43426e+04 Temperature Pressure (bar) Constr. rmsd 3.02018e+02 -6.02376e+01 1.90748e-04 DD step 35277499 load imb.: force 19.6% Step Time Lambda 35277500 705550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95931e+03 1.22067e+04 4.55650e+01 7.31575e+01 -9.11007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49281e+04 -1.51747e+04 -1.25919e+05 3.16972e+04 -9.42215e+04 Temperature Pressure (bar) Constr. rmsd 3.03199e+02 -2.89436e+01 2.06412e-04 DD step 35277999 load imb.: force 27.3% Step Time Lambda 35278000 705560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20139e+03 1.24114e+04 3.07393e+01 7.53711e+01 -9.09546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48133e+04 -1.53273e+04 -1.25376e+05 3.14331e+04 -9.39432e+04 Temperature Pressure (bar) Constr. rmsd 3.00673e+02 1.97187e+01 1.99644e-04 DD step 35278499 load imb.: force 20.7% Step Time Lambda 35278500 705570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98860e+03 1.24324e+04 2.53994e+01 7.29070e+01 -9.06382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47514e+04 -1.51669e+04 -1.25037e+05 3.15273e+04 -9.35099e+04 Temperature Pressure (bar) Constr. rmsd 3.01574e+02 -6.42751e+01 2.06766e-04 DD step 35278999 load imb.: force 18.6% Step Time Lambda 35279000 705580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01063e+03 1.22171e+04 1.96370e+01 7.56628e+01 -9.06332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50563e+04 -1.52885e+04 -1.25655e+05 3.16229e+04 -9.40320e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 5.46745e+01 2.09046e-04 DD step 35279499 load imb.: force 21.5% Step Time Lambda 35279500 705590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11223e+03 1.20487e+04 3.48286e+01 1.01958e+02 -9.15580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41097e+04 -1.51179e+04 -1.25488e+05 3.12332e+04 -9.42547e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 -6.56572e+01 1.84553e-04 DD step 35279999 load imb.: force 22.4% Step Time Lambda 35280000 705600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06789e+03 1.25513e+04 2.19597e+01 7.37491e+01 -9.14062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50525e+04 -1.55118e+04 -1.26256e+05 3.11878e+04 -9.50678e+04 Temperature Pressure (bar) Constr. rmsd 2.98326e+02 -5.20211e+01 1.88384e-04 DD step 35280499 load imb.: force 22.0% Step Time Lambda 35280500 705610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04271e+03 1.25741e+04 1.75835e+01 5.68435e+01 -9.11379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54986e+04 -1.53647e+04 -1.26310e+05 3.10106e+04 -9.52994e+04 Temperature Pressure (bar) Constr. rmsd 2.96632e+02 9.22492e+01 1.85784e-04 DD step 35280999 load imb.: force 19.5% Step Time Lambda 35281000 705620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04159e+03 1.22016e+04 5.05408e+01 8.67776e+01 -9.10420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45351e+04 -1.51044e+04 -1.25301e+05 3.15137e+04 -9.37872e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 -4.29105e+01 1.94089e-04 DD step 35281499 load imb.: force 19.2% Step Time Lambda 35281500 705630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20016e+03 1.23415e+04 2.20618e+01 6.44998e+01 -9.14919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49870e+04 -1.53738e+04 -1.26224e+05 3.14397e+04 -9.47847e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 1.03529e+02 1.87042e-04 DD step 35281999 load imb.: force 19.0% Step Time Lambda 35282000 705640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98106e+03 1.21825e+04 3.50841e+01 7.49841e+01 -9.11173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46754e+04 -1.50629e+04 -1.25582e+05 3.11463e+04 -9.44357e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 6.17217e+01 1.89709e-04 DD step 35282499 load imb.: force 18.6% Step Time Lambda 35282500 705650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00761e+03 1.22603e+04 2.90202e+01 4.67760e+01 -9.11588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44918e+04 -1.52023e+04 -1.25509e+05 3.15509e+04 -9.39583e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 2.08393e+01 2.00352e-04 DD step 35282999 load imb.: force 16.8% Step Time Lambda 35283000 705660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86023e+03 1.21128e+04 2.51308e+01 4.20064e+01 -9.10973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40816e+04 -1.51007e+04 -1.25239e+05 3.09638e+04 -9.42757e+04 Temperature Pressure (bar) Constr. rmsd 2.96184e+02 7.28152e+00 1.88579e-04 DD step 35283499 load imb.: force 22.1% Step Time Lambda 35283500 705670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89451e+03 1.21189e+04 4.53082e+01 3.91876e+01 -9.14196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45682e+04 -1.50425e+04 -1.25932e+05 3.15807e+04 -9.43516e+04 Temperature Pressure (bar) Constr. rmsd 3.02085e+02 8.68215e+00 1.90256e-04 DD step 35283999 load imb.: force 21.0% Step Time Lambda 35284000 705680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88939e+03 1.21719e+04 2.07725e+01 7.97144e+01 -9.11045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49719e+04 -1.51232e+04 -1.26038e+05 3.14372e+04 -9.46007e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 -4.44927e-01 1.95403e-04 DD step 35284499 load imb.: force 18.7% Step Time Lambda 35284500 705690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84259e+03 1.24270e+04 1.73724e+01 6.23574e+01 -9.15849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51098e+04 -1.51779e+04 -1.26523e+05 3.09505e+04 -9.55728e+04 Temperature Pressure (bar) Constr. rmsd 2.96056e+02 -8.68641e+01 1.94482e-04 DD step 35284999 load imb.: force 18.4% Step Time Lambda 35285000 705700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15031e+03 1.19250e+04 3.27343e+01 5.53414e+01 -9.12230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49600e+04 -1.51223e+04 -1.26142e+05 3.16430e+04 -9.44989e+04 Temperature Pressure (bar) Constr. rmsd 3.02681e+02 2.85253e+01 1.97444e-04 DD step 35285499 load imb.: force 18.5% Step Time Lambda 35285500 705710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88132e+03 1.21993e+04 3.40843e+01 4.98058e+01 -9.13640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47453e+04 -1.52324e+04 -1.26177e+05 3.12623e+04 -9.49149e+04 Temperature Pressure (bar) Constr. rmsd 2.99039e+02 8.45613e+01 1.98061e-04 DD step 35285999 load imb.: force 18.6% Step Time Lambda 35286000 705720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11958e+03 1.20621e+04 3.16486e+01 5.26880e+01 -9.09454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45207e+04 -1.51933e+04 -1.25393e+05 3.20138e+04 -9.33796e+04 Temperature Pressure (bar) Constr. rmsd 3.06228e+02 2.09997e+01 2.04395e-04 DD step 35286499 load imb.: force 18.6% Step Time Lambda 35286500 705730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92986e+03 1.23272e+04 1.95358e+01 6.94656e+01 -9.09750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52423e+04 -1.52566e+04 -1.26128e+05 3.13045e+04 -9.48234e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 1.49287e+01 2.05186e-04 DD step 35286999 load imb.: force 21.9% Step Time Lambda 35287000 705740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25082e+03 1.22423e+04 2.54449e+01 4.97762e+01 -9.11425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51602e+04 -1.53704e+04 -1.26105e+05 3.12507e+04 -9.48541e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 7.67540e+01 2.01701e-04 DD step 35287499 load imb.: force 19.7% Step Time Lambda 35287500 705750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95385e+03 1.23535e+04 3.67002e+01 5.23318e+01 -9.13600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53474e+04 -1.52225e+04 -1.26533e+05 3.13673e+04 -9.51662e+04 Temperature Pressure (bar) Constr. rmsd 3.00044e+02 -5.95296e+00 2.05748e-04 DD step 35287999 load imb.: force 23.8% Step Time Lambda 35288000 705760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14914e+03 1.24004e+04 2.49457e+01 6.08326e+01 -9.06396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55832e+04 -1.53304e+04 -1.25918e+05 3.15108e+04 -9.44070e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 7.35678e+01 1.97574e-04 DD step 35288499 load imb.: force 18.5% Step Time Lambda 35288500 705770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82997e+03 1.20884e+04 2.86375e+01 4.25801e+01 -9.10621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52070e+04 -1.52710e+04 -1.26551e+05 3.13308e+04 -9.52198e+04 Temperature Pressure (bar) Constr. rmsd 2.99694e+02 -1.81140e+01 1.96819e-04 DD step 35288999 load imb.: force 21.3% Step Time Lambda 35289000 705780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00292e+03 1.21768e+04 3.59466e+01 4.57690e+01 -9.11000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46749e+04 -1.52114e+04 -1.25725e+05 3.18376e+04 -9.38873e+04 Temperature Pressure (bar) Constr. rmsd 3.04543e+02 1.23753e+02 2.06979e-04 DD step 35289499 load imb.: force 18.6% Step Time Lambda 35289500 705790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26959e+03 1.23197e+04 2.31552e+01 4.54658e+01 -9.10397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49474e+04 -1.52227e+04 -1.25552e+05 3.15656e+04 -9.39862e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 4.38242e+01 2.02254e-04 DD step 35289999 load imb.: force 19.1% Step Time Lambda 35290000 705800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26128e+03 1.23439e+04 2.92352e+01 7.37771e+01 -9.13056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50554e+04 -1.53992e+04 -1.26052e+05 3.10768e+04 -9.49753e+04 Temperature Pressure (bar) Constr. rmsd 2.97264e+02 4.03087e+01 1.93503e-04 DD step 35290499 load imb.: force 21.6% Step Time Lambda 35290500 705810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08762e+03 1.21547e+04 3.63310e+01 5.42520e+01 -9.11745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44308e+04 -1.53145e+04 -1.25587e+05 3.14931e+04 -9.40939e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 -1.66489e+01 1.99704e-04 DD step 35290999 load imb.: force 18.9% Step Time Lambda 35291000 705820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97023e+03 1.23076e+04 2.21748e+01 5.01165e+01 -9.09940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49150e+04 -1.53234e+04 -1.25882e+05 3.13967e+04 -9.44855e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 -3.23089e+01 1.93382e-04 DD step 35291499 load imb.: force 22.1% Step Time Lambda 35291500 705830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16720e+03 1.22163e+04 2.69435e+01 5.54964e+01 -9.07601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50050e+04 -1.53682e+04 -1.25667e+05 3.14593e+04 -9.42079e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 2.66284e+01 2.02601e-04 DD step 35291999 load imb.: force 22.3% Step Time Lambda 35292000 705840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16508e+03 1.20725e+04 3.84744e+01 5.21543e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51374e+04 -1.52448e+04 -1.26321e+05 3.14085e+04 -9.49127e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 3.16569e+01 1.89415e-04 DD step 35292499 load imb.: force 20.8% Step Time Lambda 35292500 705850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07241e+03 1.23318e+04 2.07651e+01 8.42054e+01 -9.13125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47610e+04 -1.52642e+04 -1.25828e+05 3.10302e+04 -9.47983e+04 Temperature Pressure (bar) Constr. rmsd 2.96819e+02 8.20269e+01 1.97222e-04 DD step 35292999 load imb.: force 20.1% Step Time Lambda 35293000 705860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07513e+03 1.20953e+04 2.54007e+01 6.02512e+01 -9.11841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43372e+04 -1.53994e+04 -1.25665e+05 3.12929e+04 -9.43718e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 -1.06334e+01 1.95628e-04 DD step 35293499 load imb.: force 22.1% Step Time Lambda 35293500 705870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16920e+03 1.21943e+04 3.80013e+01 4.84084e+01 -9.10840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50294e+04 -1.52946e+04 -1.25958e+05 3.11955e+04 -9.47625e+04 Temperature Pressure (bar) Constr. rmsd 2.98400e+02 -6.72208e+01 2.03709e-04 DD step 35293999 load imb.: force 18.5% Step Time Lambda 35294000 705880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85551e+03 1.23145e+04 2.94902e+01 5.44792e+01 -9.06139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49665e+04 -1.52091e+04 -1.25535e+05 3.13179e+04 -9.42176e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 -2.57006e+01 1.86635e-04 DD step 35294499 load imb.: force 17.5% Step Time Lambda 35294500 705890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99962e+03 1.20984e+04 4.17255e+01 5.23665e+01 -9.07823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52171e+04 -1.51344e+04 -1.25942e+05 3.09370e+04 -9.50047e+04 Temperature Pressure (bar) Constr. rmsd 2.95927e+02 -5.71883e+01 1.97626e-04 DD step 35294999 load imb.: force 18.5% Step Time Lambda 35295000 705900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04657e+03 1.22307e+04 3.64419e+01 7.19596e+01 -9.14390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43835e+04 -1.52117e+04 -1.25649e+05 3.13598e+04 -9.42887e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 2.93583e+01 1.94707e-04 DD step 35295499 load imb.: force 21.1% Step Time Lambda 35295500 705910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13665e+03 1.23005e+04 2.26621e+01 7.23062e+01 -9.14578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52487e+04 -1.53445e+04 -1.26519e+05 3.15476e+04 -9.49713e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 1.43819e+01 1.97983e-04 DD step 35295999 load imb.: force 17.7% Step Time Lambda 35296000 705920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01329e+03 1.21354e+04 3.23193e+01 5.65868e+01 -9.15688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46320e+04 -1.52742e+04 -1.26237e+05 3.12642e+04 -9.49732e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 -4.31429e+01 2.00699e-04 DD step 35296499 load imb.: force 18.9% Step Time Lambda 35296500 705930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13397e+03 1.21591e+04 3.24815e+01 6.30324e+01 -9.11824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45816e+04 -1.52620e+04 -1.25637e+05 3.16354e+04 -9.40021e+04 Temperature Pressure (bar) Constr. rmsd 3.02608e+02 -4.89710e+01 1.94409e-04 DD step 35296999 load imb.: force 15.7% Step Time Lambda 35297000 705940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97625e+03 1.22278e+04 3.03321e+01 6.86873e+01 -9.10207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48607e+04 -1.52187e+04 -1.25797e+05 3.16071e+04 -9.41900e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 5.57204e+01 1.97885e-04 DD step 35297499 load imb.: force 19.9% Step Time Lambda 35297500 705950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13578e+03 1.23552e+04 2.75627e+01 9.05709e+01 -9.14921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54924e+04 -1.53676e+04 -1.26743e+05 3.09822e+04 -9.57608e+04 Temperature Pressure (bar) Constr. rmsd 2.96359e+02 1.87882e+01 1.98439e-04 DD step 35297999 load imb.: force 17.7% Step Time Lambda 35298000 705960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06048e+03 1.22526e+04 2.79659e+01 6.67211e+01 -9.10152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48189e+04 -1.53514e+04 -1.25778e+05 3.15958e+04 -9.41820e+04 Temperature Pressure (bar) Constr. rmsd 3.02229e+02 -4.23489e+00 2.07427e-04 DD step 35298499 load imb.: force 19.7% Step Time Lambda 35298500 705970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11489e+03 1.20926e+04 2.89111e+01 7.42745e+01 -9.10370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46607e+04 -1.52353e+04 -1.25622e+05 3.11418e+04 -9.44806e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 4.00661e+01 1.96093e-04 DD step 35298999 load imb.: force 22.1% Step Time Lambda 35299000 705980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91473e+03 1.23717e+04 2.00683e+01 5.33130e+01 -9.11095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55200e+04 -1.53062e+04 -1.26576e+05 3.13775e+04 -9.51984e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 -9.96320e+00 1.95804e-04 DD step 35299499 load imb.: force 18.2% Step Time Lambda 35299500 705990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95428e+03 1.21921e+04 3.71552e+01 6.17440e+01 -9.16023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46969e+04 -1.52698e+04 -1.26324e+05 3.16852e+04 -9.46385e+04 Temperature Pressure (bar) Constr. rmsd 3.03084e+02 9.72484e+01 2.09871e-04 DD step 35299999 load imb.: force 17.6% Step Time Lambda 35300000 706000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99589e+03 1.25702e+04 2.84864e+01 5.58071e+01 -9.12411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53505e+04 -1.54256e+04 -1.26367e+05 3.13593e+04 -9.50075e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 -5.14715e+00 1.98911e-04 DD step 35300499 load imb.: force 21.0% Step Time Lambda 35300500 706010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08711e+03 1.22189e+04 2.02050e+01 6.88368e+01 -9.11541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55491e+04 -1.52763e+04 -1.26584e+05 3.14837e+04 -9.51008e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 -2.85845e+01 2.00461e-04 DD step 35300999 load imb.: force 20.6% Step Time Lambda 35301000 706020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99932e+03 1.20265e+04 3.44411e+01 5.51907e+01 -9.12249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48631e+04 -1.51327e+04 -1.26105e+05 3.09780e+04 -9.51272e+04 Temperature Pressure (bar) Constr. rmsd 2.96320e+02 7.39973e+00 2.03627e-04 DD step 35301499 load imb.: force 20.7% Step Time Lambda 35301500 706030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09116e+03 1.22146e+04 2.89853e+01 6.06859e+01 -9.14940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50035e+04 -1.51575e+04 -1.26260e+05 3.09287e+04 -9.53308e+04 Temperature Pressure (bar) Constr. rmsd 2.95848e+02 9.35395e+01 1.77513e-04 DD step 35301999 load imb.: force 21.1% Step Time Lambda 35302000 706040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12616e+03 1.23627e+04 2.46616e+01 7.61249e+01 -9.09028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48952e+04 -1.52108e+04 -1.25419e+05 3.12262e+04 -9.41930e+04 Temperature Pressure (bar) Constr. rmsd 2.98694e+02 6.97262e+01 1.93359e-04 DD step 35302499 load imb.: force 18.6% Step Time Lambda 35302500 706050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21676e+03 1.23950e+04 3.33456e+01 5.33253e+01 -9.15999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51237e+04 -1.53110e+04 -1.26336e+05 3.13696e+04 -9.49665e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 8.42856e+01 1.98764e-04 DD step 35302999 load imb.: force 19.9% Step Time Lambda 35303000 706060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15010e+03 1.22395e+04 3.56101e+01 5.24907e+01 -9.13938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50091e+04 -1.54782e+04 -1.26403e+05 3.14893e+04 -9.49140e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 4.07971e+01 2.07433e-04 DD step 35303499 load imb.: force 20.0% Step Time Lambda 35303500 706070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03384e+03 1.24361e+04 3.14272e+01 7.37712e+01 -9.12551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47704e+04 -1.52578e+04 -1.25708e+05 3.15376e+04 -9.41706e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 -3.74065e+01 1.98652e-04 DD step 35303999 load imb.: force 18.4% Step Time Lambda 35304000 706080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18163e+03 1.24033e+04 4.12990e+01 7.44933e+01 -9.17108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52659e+04 -1.52580e+04 -1.26534e+05 3.13265e+04 -9.52075e+04 Temperature Pressure (bar) Constr. rmsd 2.99654e+02 -8.74519e+01 1.94587e-04 DD step 35304499 load imb.: force 21.7% Step Time Lambda 35304500 706090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03084e+03 1.24095e+04 3.21750e+01 4.04521e+01 -9.09115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50347e+04 -1.53012e+04 -1.25734e+05 3.16963e+04 -9.40381e+04 Temperature Pressure (bar) Constr. rmsd 3.03191e+02 3.18469e+01 1.96412e-04 DD step 35304999 load imb.: force 18.9% Step Time Lambda 35305000 706100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02402e+03 1.22262e+04 1.75771e+01 8.09970e+01 -9.12755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42529e+04 -1.51236e+04 -1.25303e+05 3.14837e+04 -9.38195e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 -8.72746e+01 1.90539e-04 DD step 35305499 load imb.: force 19.5% Step Time Lambda 35305500 706110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95636e+03 1.22930e+04 2.23650e+01 5.98677e+01 -9.06703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44449e+04 -1.52988e+04 -1.25082e+05 3.14090e+04 -9.36734e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 4.66319e+01 2.02300e-04 DD step 35305999 load imb.: force 20.5% Step Time Lambda 35306000 706120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13181e+03 1.25621e+04 4.36512e+01 7.20226e+01 -9.10564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51176e+04 -1.53846e+04 -1.25749e+05 3.14848e+04 -9.42643e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 -1.74796e+02 2.00089e-04 DD step 35306499 load imb.: force 19.2% Step Time Lambda 35306500 706130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09375e+03 1.22903e+04 2.95098e+01 5.29367e+01 -9.12053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49939e+04 -1.52555e+04 -1.25988e+05 3.14841e+04 -9.45040e+04 Temperature Pressure (bar) Constr. rmsd 3.01161e+02 4.87031e+00 1.91980e-04 DD step 35306999 load imb.: force 19.7% Step Time Lambda 35307000 706140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15479e+03 1.21243e+04 2.97878e+01 6.02621e+01 -9.13304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40178e+04 -1.51775e+04 -1.25157e+05 3.12998e+04 -9.38568e+04 Temperature Pressure (bar) Constr. rmsd 2.99398e+02 -6.32804e+01 1.89293e-04 DD step 35307499 load imb.: force 17.8% Step Time Lambda 35307500 706150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00102e+03 1.21879e+04 4.38020e+01 6.84217e+01 -9.14344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45332e+04 -1.52803e+04 -1.25947e+05 3.15566e+04 -9.43902e+04 Temperature Pressure (bar) Constr. rmsd 3.01854e+02 -7.03728e+01 1.92645e-04 DD step 35307999 load imb.: force 18.9% Step Time Lambda 35308000 706160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93630e+03 1.22986e+04 2.26930e+01 5.08543e+01 -9.06539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47556e+04 -1.50536e+04 -1.25155e+05 3.14773e+04 -9.36773e+04 Temperature Pressure (bar) Constr. rmsd 3.01096e+02 1.60922e+02 2.01555e-04 DD step 35308499 load imb.: force 16.8% Step Time Lambda 35308500 706170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23873e+03 1.24054e+04 3.65633e+01 4.70949e+01 -9.14894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48029e+04 -1.52370e+04 -1.25802e+05 3.14044e+04 -9.43971e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 -3.52519e+01 2.02275e-04 DD step 35308999 load imb.: force 19.4% Step Time Lambda 35309000 706180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08683e+03 1.22179e+04 2.52345e+01 6.72316e+01 -9.15103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42051e+04 -1.51325e+04 -1.25451e+05 3.13969e+04 -9.40537e+04 Temperature Pressure (bar) Constr. rmsd 3.00327e+02 -7.30531e+01 2.16562e-04 DD step 35309499 load imb.: force 20.6% Step Time Lambda 35309500 706190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90851e+03 1.23058e+04 3.04528e+01 5.35010e+01 -9.12530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50754e+04 -1.52218e+04 -1.26252e+05 3.16348e+04 -9.46172e+04 Temperature Pressure (bar) Constr. rmsd 3.02602e+02 -6.23347e+00 1.99917e-04 DD step 35309999 load imb.: force 18.7% Step Time Lambda 35310000 706200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04459e+03 1.20186e+04 2.45468e+01 4.31880e+01 -9.18605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42637e+04 -1.51187e+04 -1.26112e+05 3.12288e+04 -9.48832e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 8.40135e+01 1.80838e-04 DD step 35310499 load imb.: force 19.7% Step Time Lambda 35310500 706210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06392e+03 1.22433e+04 2.06378e+01 6.52529e+01 -9.11714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58947e+04 -1.52064e+04 -1.26879e+05 3.13453e+04 -9.55340e+04 Temperature Pressure (bar) Constr. rmsd 2.99833e+02 1.15130e+02 1.93846e-04 DD step 35310999 load imb.: force 20.9% Step Time Lambda 35311000 706220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03217e+03 1.23065e+04 3.24382e+01 5.73666e+01 -9.09364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48638e+04 -1.53055e+04 -1.25677e+05 3.15250e+04 -9.41522e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 3.47295e+01 1.98340e-04 DD step 35311499 load imb.: force 19.7% Step Time Lambda 35311500 706230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19069e+03 1.21635e+04 2.78515e+01 5.16591e+01 -9.16494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41271e+04 -1.51492e+04 -1.25492e+05 3.14124e+04 -9.40796e+04 Temperature Pressure (bar) Constr. rmsd 3.00475e+02 -6.20576e+01 2.00573e-04 DD step 35311999 load imb.: force 20.5% Step Time Lambda 35312000 706240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12512e+03 1.21898e+04 2.80621e+01 4.80228e+01 -9.14661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44219e+04 -1.52128e+04 -1.25710e+05 3.10639e+04 -9.46459e+04 Temperature Pressure (bar) Constr. rmsd 2.97142e+02 -1.14842e+02 1.99038e-04 DD step 35312499 load imb.: force 20.5% Step Time Lambda 35312500 706250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99416e+03 1.21332e+04 4.18999e+01 7.57302e+01 -9.12666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38544e+04 -1.50883e+04 -1.24964e+05 3.17066e+04 -9.32577e+04 Temperature Pressure (bar) Constr. rmsd 3.03289e+02 -2.33541e+01 1.95680e-04 DD step 35312999 load imb.: force 18.0% Step Time Lambda 35313000 706260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03877e+03 1.22782e+04 4.41227e+01 6.41200e+01 -9.16076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53228e+04 -1.51811e+04 -1.26686e+05 3.13387e+04 -9.53476e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 -1.56181e+01 2.00342e-04 DD step 35313499 load imb.: force 18.6% Step Time Lambda 35313500 706270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00793e+03 1.23702e+04 2.59109e+01 6.33803e+01 -9.09796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52187e+04 -1.53092e+04 -1.26040e+05 3.13297e+04 -9.47103e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 6.03332e+01 2.07374e-04 DD step 35313999 load imb.: force 21.2% Step Time Lambda 35314000 706280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11346e+03 1.25283e+04 3.77369e+01 4.74832e+01 -9.09729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56619e+04 -1.53963e+04 -1.26304e+05 3.11798e+04 -9.51243e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 2.46566e+01 1.85036e-04 DD step 35314499 load imb.: force 19.6% Step Time Lambda 35314500 706290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98979e+03 1.24985e+04 2.69349e+01 7.96745e+01 -9.06306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52505e+04 -1.53593e+04 -1.25645e+05 3.13918e+04 -9.42537e+04 Temperature Pressure (bar) Constr. rmsd 3.00278e+02 3.72274e+01 1.99223e-04 DD step 35314999 load imb.: force 17.5% Step Time Lambda 35315000 706300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06903e+03 1.20938e+04 2.90995e+01 4.49972e+01 -9.11905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38222e+04 -1.52121e+04 -1.24988e+05 3.13625e+04 -9.36255e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 -6.90929e+01 2.00468e-04 DD step 35315499 load imb.: force 18.2% Step Time Lambda 35315500 706310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03250e+03 1.22055e+04 2.21838e+01 7.51693e+01 -9.06045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46006e+04 -1.52473e+04 -1.25117e+05 3.13092e+04 -9.38078e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 -4.47433e+00 1.97288e-04 DD step 35315999 load imb.: force 22.8% Step Time Lambda 35316000 706320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90697e+03 1.21365e+04 5.16770e+01 7.43655e+01 -9.03952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48399e+04 -1.51618e+04 -1.25227e+05 3.13874e+04 -9.38400e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 1.79308e+01 1.89752e-04 DD step 35316499 load imb.: force 22.6% Step Time Lambda 35316500 706330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96333e+03 1.21331e+04 2.02077e+01 5.36561e+01 -9.18354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37319e+04 -1.51138e+04 -1.25511e+05 3.16852e+04 -9.38255e+04 Temperature Pressure (bar) Constr. rmsd 3.03085e+02 1.05282e+01 1.99086e-04 DD step 35316999 load imb.: force 18.6% Step Time Lambda 35317000 706340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20990e+03 1.24784e+04 3.70324e+01 6.12757e+01 -9.02505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52288e+04 -1.53691e+04 -1.25062e+05 3.17153e+04 -9.33464e+04 Temperature Pressure (bar) Constr. rmsd 3.03373e+02 1.31217e+01 2.14917e-04 DD step 35317499 load imb.: force 18.6% Step Time Lambda 35317500 706350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16151e+03 1.21451e+04 2.08516e+01 6.52092e+01 -9.08975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47745e+04 -1.52348e+04 -1.25514e+05 3.07449e+04 -9.47692e+04 Temperature Pressure (bar) Constr. rmsd 2.94090e+02 8.72371e+01 1.91321e-04 DD step 35317999 load imb.: force 21.3% Step Time Lambda 35318000 706360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11633e+03 1.22618e+04 3.11497e+01 7.55353e+01 -9.14505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53140e+04 -1.53182e+04 -1.26598e+05 3.16821e+04 -9.49157e+04 Temperature Pressure (bar) Constr. rmsd 3.03055e+02 2.19807e+01 1.96469e-04 DD step 35318499 load imb.: force 21.2% Step Time Lambda 35318500 706370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01094e+03 1.25405e+04 3.39539e+01 6.41569e+01 -9.14499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52291e+04 -1.54449e+04 -1.26474e+05 3.07353e+04 -9.57391e+04 Temperature Pressure (bar) Constr. rmsd 2.93998e+02 -2.73703e+01 1.94745e-04 DD step 35318999 load imb.: force 19.6% Step Time Lambda 35319000 706380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98675e+03 1.23783e+04 2.57696e+01 7.08436e+01 -9.05889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52406e+04 -1.53662e+04 -1.25734e+05 3.14094e+04 -9.43246e+04 Temperature Pressure (bar) Constr. rmsd 3.00446e+02 4.47461e+01 2.01358e-04 DD step 35319499 load imb.: force 18.4% Step Time Lambda 35319500 706390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19426e+03 1.22005e+04 2.77676e+01 5.19880e+01 -9.14721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52889e+04 -1.53272e+04 -1.26614e+05 3.15101e+04 -9.51035e+04 Temperature Pressure (bar) Constr. rmsd 3.01410e+02 2.81454e+01 2.06583e-04 DD step 35319999 load imb.: force 18.5% Step Time Lambda 35320000 706400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96438e+03 1.22398e+04 2.35120e+01 6.42779e+01 -9.11610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45151e+04 -1.52583e+04 -1.25642e+05 3.16856e+04 -9.39567e+04 Temperature Pressure (bar) Constr. rmsd 3.03089e+02 -1.06589e+02 2.04864e-04 DD step 35320499 load imb.: force 21.8% Step Time Lambda 35320500 706410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00427e+03 1.23950e+04 3.31071e+01 6.45327e+01 -9.10877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51582e+04 -1.54237e+04 -1.26173e+05 3.14178e+04 -9.47549e+04 Temperature Pressure (bar) Constr. rmsd 3.00527e+02 9.08111e+01 2.04502e-04 DD step 35320999 load imb.: force 19.1% Step Time Lambda 35321000 706420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06382e+03 1.22436e+04 3.69018e+01 5.73830e+01 -9.10979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44110e+04 -1.53312e+04 -1.25438e+05 3.12288e+04 -9.42096e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 4.25886e+01 1.87419e-04 DD step 35321499 load imb.: force 20.0% Step Time Lambda 35321500 706430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06433e+03 1.22966e+04 4.07323e+01 6.40352e+01 -9.16737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48821e+04 -1.53052e+04 -1.26395e+05 3.13279e+04 -9.50673e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 4.00785e+01 2.12297e-04 DD step 35321999 load imb.: force 19.3% Step Time Lambda 35322000 706440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68874e+03 1.20591e+04 3.50068e+01 5.61565e+01 -9.08561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48387e+04 -1.49983e+04 -1.25854e+05 3.10323e+04 -9.48219e+04 Temperature Pressure (bar) Constr. rmsd 2.96839e+02 -7.06370e+01 1.90237e-04 DD step 35322499 load imb.: force 20.5% Step Time Lambda 35322500 706450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34062e+03 1.21534e+04 2.82422e+01 5.77268e+01 -9.11322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44885e+04 -1.53570e+04 -1.25398e+05 3.17394e+04 -9.36583e+04 Temperature Pressure (bar) Constr. rmsd 3.03603e+02 -5.78254e+01 1.88921e-04 DD step 35322999 load imb.: force 22.6% Step Time Lambda 35323000 706460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97500e+03 1.21175e+04 3.89066e+01 5.14054e+01 -9.10126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50077e+04 -1.52784e+04 -1.26116e+05 3.16223e+04 -9.44935e+04 Temperature Pressure (bar) Constr. rmsd 3.02483e+02 9.86523e+01 1.98112e-04 DD step 35323499 load imb.: force 22.5% Step Time Lambda 35323500 706470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21757e+03 1.26156e+04 2.55317e+01 5.17344e+01 -9.13233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51002e+04 -1.53480e+04 -1.25861e+05 3.10815e+04 -9.47795e+04 Temperature Pressure (bar) Constr. rmsd 2.97310e+02 -1.01437e+01 1.83812e-04 DD step 35323999 load imb.: force 18.4% Step Time Lambda 35324000 706480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91777e+03 1.21289e+04 2.25553e+01 5.17485e+01 -9.02975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48834e+04 -1.52850e+04 -1.25345e+05 3.15465e+04 -9.37984e+04 Temperature Pressure (bar) Constr. rmsd 3.01758e+02 6.39544e+00 1.90559e-04 DD step 35324499 load imb.: force 19.6% Step Time Lambda 35324500 706490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11552e+03 1.21374e+04 2.62128e+01 5.31912e+01 -9.08488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51502e+04 -1.52998e+04 -1.25966e+05 3.15980e+04 -9.43684e+04 Temperature Pressure (bar) Constr. rmsd 3.02251e+02 5.89402e+01 1.97430e-04 DD step 35324999 load imb.: force 19.1% Step Time Lambda 35325000 706500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99884e+03 1.21109e+04 4.78573e+01 4.58023e+01 -9.12501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47633e+04 -1.52334e+04 -1.26043e+05 3.17827e+04 -9.42608e+04 Temperature Pressure (bar) Constr. rmsd 3.04017e+02 1.32128e+01 2.01470e-04 DD step 35325499 load imb.: force 22.2% Step Time Lambda 35325500 706510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19446e+03 1.21342e+04 3.16961e+01 5.28577e+01 -9.10520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50073e+04 -1.52933e+04 -1.25939e+05 3.11591e+04 -9.47801e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 6.35797e+01 2.00863e-04 DD step 35325999 load imb.: force 20.1% Step Time Lambda 35326000 706520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02363e+03 1.25051e+04 2.54137e+01 6.11276e+01 -9.10532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50197e+04 -1.54049e+04 -1.25863e+05 3.17630e+04 -9.40996e+04 Temperature Pressure (bar) Constr. rmsd 3.03829e+02 -6.20078e+00 2.07209e-04 DD step 35326499 load imb.: force 18.2% Step Time Lambda 35326500 706530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11978e+03 1.22372e+04 3.62160e+01 5.11755e+01 -9.18759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41269e+04 -1.52267e+04 -1.25785e+05 3.12583e+04 -9.45269e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 -1.04105e+02 1.89934e-04 DD step 35326999 load imb.: force 21.6% Step Time Lambda 35327000 706540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09710e+03 1.22382e+04 3.33681e+01 6.76250e+01 -9.09521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44575e+04 -1.51738e+04 -1.25147e+05 3.12002e+04 -9.39469e+04 Temperature Pressure (bar) Constr. rmsd 2.98445e+02 -6.62443e+01 2.06750e-04 DD step 35327499 load imb.: force 16.0% Step Time Lambda 35327500 706550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16457e+03 1.25126e+04 3.05764e+01 4.78291e+01 -9.17596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47079e+04 -1.54155e+04 -1.26127e+05 3.16293e+04 -9.44982e+04 Temperature Pressure (bar) Constr. rmsd 3.02549e+02 -1.28252e+02 1.94040e-04 DD step 35327999 load imb.: force 17.3% Step Time Lambda 35328000 706560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02679e+03 1.21504e+04 1.84693e+01 6.78962e+01 -9.15662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45117e+04 -1.53290e+04 -1.26143e+05 3.12306e+04 -9.49127e+04 Temperature Pressure (bar) Constr. rmsd 2.98736e+02 9.51650e+01 1.90985e-04 DD step 35328499 load imb.: force 20.6% Step Time Lambda 35328500 706570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95788e+03 1.23072e+04 4.83059e+01 8.44431e+01 -9.09892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49430e+04 -1.53705e+04 -1.25905e+05 3.12193e+04 -9.46854e+04 Temperature Pressure (bar) Constr. rmsd 2.98628e+02 5.53907e+00 1.96323e-04 DD step 35328999 load imb.: force 21.5% Step Time Lambda 35329000 706580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08744e+03 1.21650e+04 3.39874e+01 6.35885e+01 -9.15639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46438e+04 -1.51532e+04 -1.26011e+05 3.15690e+04 -9.44419e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 2.28798e+01 1.84105e-04 DD step 35329499 load imb.: force 18.8% Step Time Lambda 35329500 706590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22312e+03 1.24122e+04 3.25814e+01 6.38132e+01 -9.08768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45922e+04 -1.53135e+04 -1.25051e+05 3.13412e+04 -9.37096e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -5.01816e+01 2.04974e-04 DD step 35329999 load imb.: force 21.3% Step Time Lambda 35330000 706600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07650e+03 1.23084e+04 3.12949e+01 5.48082e+01 -9.09941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50514e+04 -1.52765e+04 -1.25851e+05 3.14348e+04 -9.44163e+04 Temperature Pressure (bar) Constr. rmsd 3.00689e+02 -6.48508e+01 1.98581e-04 DD step 35330499 load imb.: force 20.5% Step Time Lambda 35330500 706610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13512e+03 1.21752e+04 2.67518e+01 5.50747e+01 -9.10174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51228e+04 -1.52130e+04 -1.25961e+05 3.09388e+04 -9.50223e+04 Temperature Pressure (bar) Constr. rmsd 2.95945e+02 5.18528e+01 2.00005e-04 DD step 35330999 load imb.: force 17.7% Step Time Lambda 35331000 706620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04783e+03 1.22839e+04 1.80547e+01 8.25636e+01 -9.14846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47466e+04 -1.52172e+04 -1.26016e+05 3.16327e+04 -9.43834e+04 Temperature Pressure (bar) Constr. rmsd 3.02582e+02 5.20753e+01 1.95406e-04 DD step 35331499 load imb.: force 23.9% Step Time Lambda 35331500 706630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06715e+03 1.23254e+04 2.59325e+01 5.03837e+01 -9.09562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51663e+04 -1.53264e+04 -1.25980e+05 3.13455e+04 -9.46346e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 -3.32623e+01 2.08682e-04 DD step 35331999 load imb.: force 19.4% Step Time Lambda 35332000 706640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06651e+03 1.21769e+04 1.74428e+01 6.37499e+01 -9.09108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46581e+04 -1.52110e+04 -1.25455e+05 3.10477e+04 -9.44075e+04 Temperature Pressure (bar) Constr. rmsd 2.96987e+02 -4.82212e+00 2.02280e-04 DD step 35332499 load imb.: force 21.7% Step Time Lambda 35332500 706650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00168e+03 1.24789e+04 3.47180e+01 7.22946e+01 -9.07641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49625e+04 -1.53594e+04 -1.25498e+05 3.15284e+04 -9.39701e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 2.47673e+01 1.85982e-04 DD step 35332999 load imb.: force 20.5% Step Time Lambda 35333000 706660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11028e+03 1.22657e+04 3.66182e+01 5.38572e+01 -9.19367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39814e+04 -1.52010e+04 -1.25653e+05 3.18953e+04 -9.37574e+04 Temperature Pressure (bar) Constr. rmsd 3.05094e+02 -9.96155e+01 1.99278e-04 DD step 35333499 load imb.: force 19.8% Step Time Lambda 35333500 706670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83763e+03 1.21758e+04 1.80654e+01 7.83765e+01 -9.12944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39646e+04 -1.50850e+04 -1.25234e+05 3.14270e+04 -9.38071e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 -6.48811e+01 2.04155e-04 DD step 35333999 load imb.: force 17.1% Step Time Lambda 35334000 706680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09127e+03 1.22074e+04 3.47306e+01 5.30422e+01 -9.13466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44748e+04 -1.52566e+04 -1.25692e+05 3.10703e+04 -9.46212e+04 Temperature Pressure (bar) Constr. rmsd 2.97203e+02 7.60386e+01 1.95989e-04 DD step 35334499 load imb.: force 26.0% Step Time Lambda 35334500 706690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06268e+03 1.24159e+04 3.43886e+01 4.77669e+01 -9.08070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50649e+04 -1.53687e+04 -1.25680e+05 3.14592e+04 -9.42207e+04 Temperature Pressure (bar) Constr. rmsd 3.00922e+02 -3.48589e+01 1.94135e-04 DD step 35334999 load imb.: force 22.1% Step Time Lambda 35335000 706700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04374e+03 1.21733e+04 1.82456e+01 6.56946e+01 -9.14504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40122e+04 -1.52311e+04 -1.25393e+05 3.08322e+04 -9.45605e+04 Temperature Pressure (bar) Constr. rmsd 2.94925e+02 -2.91718e+01 1.94220e-04 DD step 35335499 load imb.: force 19.8% Step Time Lambda 35335500 706710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12731e+03 1.22480e+04 4.02673e+01 5.63016e+01 -9.13196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51570e+04 -1.52938e+04 -1.26299e+05 3.15521e+04 -9.47464e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 -2.21605e+01 1.96503e-04 DD step 35335999 load imb.: force 24.1% Step Time Lambda 35336000 706720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98833e+03 1.22274e+04 2.66847e+01 6.75312e+01 -9.12193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40612e+04 -1.50749e+04 -1.25045e+05 3.08298e+04 -9.42157e+04 Temperature Pressure (bar) Constr. rmsd 2.94902e+02 -7.69025e+01 1.84515e-04 DD step 35336499 load imb.: force 17.8% Step Time Lambda 35336500 706730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18926e+03 1.22970e+04 4.37756e+01 6.80771e+01 -9.11796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52456e+04 -1.54897e+04 -1.26317e+05 3.10168e+04 -9.53000e+04 Temperature Pressure (bar) Constr. rmsd 2.96691e+02 -6.36775e+01 1.95545e-04 DD step 35336999 load imb.: force 18.8% Step Time Lambda 35337000 706740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11793e+03 1.21570e+04 2.79863e+01 3.34578e+01 -9.12257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51809e+04 -1.53149e+04 -1.26385e+05 3.10781e+04 -9.53070e+04 Temperature Pressure (bar) Constr. rmsd 2.97277e+02 1.47795e+01 1.85518e-04 DD step 35337499 load imb.: force 21.7% Step Time Lambda 35337500 706750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20365e+03 1.20700e+04 2.76377e+01 7.57661e+01 -9.12008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42889e+04 -1.50708e+04 -1.25184e+05 3.14887e+04 -9.36948e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 4.13366e+01 1.98710e-04 DD step 35337999 load imb.: force 20.2% Step Time Lambda 35338000 706760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08445e+03 1.21938e+04 3.68267e+01 6.79464e+01 -9.12033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41877e+04 -1.52747e+04 -1.25283e+05 3.12508e+04 -9.40318e+04 Temperature Pressure (bar) Constr. rmsd 2.98929e+02 -1.06620e+02 1.93352e-04 DD step 35338499 load imb.: force 21.6% Step Time Lambda 35338500 706770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10708e+03 1.23544e+04 2.96563e+01 6.39676e+01 -9.09890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40057e+04 -1.52707e+04 -1.24710e+05 3.08710e+04 -9.38394e+04 Temperature Pressure (bar) Constr. rmsd 2.95296e+02 -3.73033e+01 1.89103e-04 DD step 35338999 load imb.: force 19.8% Step Time Lambda 35339000 706780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08532e+03 1.22100e+04 2.87485e+01 8.06991e+01 -9.12515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41903e+04 -1.51462e+04 -1.25183e+05 3.14899e+04 -9.36932e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 3.91701e+01 1.93144e-04 DD step 35339499 load imb.: force 17.5% Step Time Lambda 35339500 706790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12065e+03 1.23529e+04 2.69333e+01 5.67260e+01 -9.10874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45244e+04 -1.50597e+04 -1.25114e+05 3.15182e+04 -9.35962e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 1.20880e+00 1.93683e-04 DD step 35339999 load imb.: force 17.7% Step Time Lambda 35340000 706800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02553e+03 1.23224e+04 3.36903e+01 4.42265e+01 -9.08974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51059e+04 -1.53198e+04 -1.25897e+05 3.15004e+04 -9.43969e+04 Temperature Pressure (bar) Constr. rmsd 3.01317e+02 -2.22172e+01 1.99099e-04 DD step 35340499 load imb.: force 18.1% Step Time Lambda 35340500 706810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12825e+03 1.23324e+04 2.49158e+01 6.43618e+01 -9.12556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50921e+04 -1.52626e+04 -1.26060e+05 3.12641e+04 -9.47964e+04 Temperature Pressure (bar) Constr. rmsd 2.99056e+02 -1.06189e+02 1.94673e-04 DD step 35340999 load imb.: force 19.6% Step Time Lambda 35341000 706820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08951e+03 1.21876e+04 3.81052e+01 6.49270e+01 -9.11788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51010e+04 -1.52685e+04 -1.26168e+05 3.14208e+04 -9.47474e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 -2.94470e+01 2.03172e-04 DD step 35341499 load imb.: force 20.7% Step Time Lambda 35341500 706830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01503e+03 1.22230e+04 2.41956e+01 5.33768e+01 -9.12073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48700e+04 -1.52091e+04 -1.25971e+05 3.13608e+04 -9.46100e+04 Temperature Pressure (bar) Constr. rmsd 2.99981e+02 -5.89904e+01 1.92436e-04 DD step 35341999 load imb.: force 23.5% Step Time Lambda 35342000 706840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18204e+03 1.24765e+04 3.05163e+01 5.76813e+01 -9.10767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50986e+04 -1.54761e+04 -1.25905e+05 3.14642e+04 -9.44404e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 -1.99974e+01 2.12173e-04 DD step 35342499 load imb.: force 21.1% Step Time Lambda 35342500 706850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20176e+03 1.21679e+04 1.86333e+01 8.41939e+01 -9.07133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50891e+04 -1.51248e+04 -1.25455e+05 3.11834e+04 -9.42712e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 4.93199e+01 2.00027e-04 DD step 35342999 load imb.: force 20.6% Step Time Lambda 35343000 706860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88535e+03 1.23456e+04 2.91728e+01 6.83283e+01 -9.09822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52414e+04 -1.52134e+04 -1.26109e+05 3.11078e+04 -9.50009e+04 Temperature Pressure (bar) Constr. rmsd 2.97561e+02 1.50612e+00 1.87689e-04 DD step 35343499 load imb.: force 22.0% Step Time Lambda 35343500 706870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20848e+03 1.22184e+04 2.88505e+01 5.99346e+01 -9.14794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53190e+04 -1.53771e+04 -1.26660e+05 3.10612e+04 -9.55987e+04 Temperature Pressure (bar) Constr. rmsd 2.97115e+02 6.26139e+01 1.95962e-04 DD step 35343999 load imb.: force 17.0% Step Time Lambda 35344000 706880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15361e+03 1.20898e+04 5.60101e+01 4.74638e+01 -9.10679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45808e+04 -1.53041e+04 -1.25606e+05 3.14259e+04 -9.41800e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 1.26502e+01 1.94843e-04 DD step 35344499 load imb.: force 23.0% Step Time Lambda 35344500 706890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91275e+03 1.21848e+04 3.34004e+01 6.28996e+01 -9.11921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45704e+04 -1.52151e+04 -1.25784e+05 3.15385e+04 -9.42452e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 2.93232e+00 2.03027e-04 DD step 35344999 load imb.: force 20.3% Step Time Lambda 35345000 706900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00941e+03 1.23509e+04 3.75852e+01 6.53084e+01 -9.09615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42676e+04 -1.53803e+04 -1.25146e+05 3.10062e+04 -9.41400e+04 Temperature Pressure (bar) Constr. rmsd 2.96589e+02 -5.18545e+01 1.97392e-04 DD step 35345499 load imb.: force 20.5% Step Time Lambda 35345500 706910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87312e+03 1.21864e+04 3.03422e+01 5.44921e+01 -9.12874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44333e+04 -1.52225e+04 -1.25799e+05 3.16969e+04 -9.41019e+04 Temperature Pressure (bar) Constr. rmsd 3.03197e+02 -9.08828e+01 2.02369e-04 DD step 35345999 load imb.: force 21.2% Step Time Lambda 35346000 706920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19870e+03 1.23163e+04 2.47393e+01 6.04639e+01 -9.13234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48213e+04 -1.53902e+04 -1.25935e+05 3.13628e+04 -9.45719e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -7.75480e+01 2.01069e-04 DD step 35346499 load imb.: force 19.8% Step Time Lambda 35346500 706930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98429e+03 1.23578e+04 2.08751e+01 5.19566e+01 -9.12564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45503e+04 -1.52866e+04 -1.25678e+05 3.15150e+04 -9.41634e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 3.39711e+01 1.94281e-04 DD step 35346999 load imb.: force 17.4% Step Time Lambda 35347000 706940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07071e+03 1.20591e+04 3.68461e+01 5.99701e+01 -9.11531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39187e+04 -1.51337e+04 -1.24979e+05 3.17716e+04 -9.32072e+04 Temperature Pressure (bar) Constr. rmsd 3.03911e+02 3.92846e+01 1.90146e-04 DD step 35347499 load imb.: force 22.3% Step Time Lambda 35347500 706950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06872e+03 1.22623e+04 4.16806e+01 6.87380e+01 -9.08365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46436e+04 -1.52935e+04 -1.25332e+05 3.15317e+04 -9.38004e+04 Temperature Pressure (bar) Constr. rmsd 3.01616e+02 -7.31014e+00 1.88449e-04 DD step 35347999 load imb.: force 22.9% Step Time Lambda 35348000 706960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11801e+03 1.21216e+04 3.16332e+01 8.30480e+01 -9.15716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43778e+04 -1.52414e+04 -1.25837e+05 3.07927e+04 -9.50438e+04 Temperature Pressure (bar) Constr. rmsd 2.94547e+02 -3.54070e+01 1.99118e-04 DD step 35348499 load imb.: force 20.9% Step Time Lambda 35348500 706970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31258e+03 1.22769e+04 2.87776e+01 4.53279e+01 -9.15689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54008e+04 -1.52180e+04 -1.26524e+05 3.15733e+04 -9.49507e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 4.40678e+01 1.98784e-04 DD step 35348999 load imb.: force 18.3% Step Time Lambda 35349000 706980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14141e+03 1.21596e+04 2.79704e+01 6.14267e+01 -9.10552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44310e+04 -1.52912e+04 -1.25387e+05 3.17218e+04 -9.36651e+04 Temperature Pressure (bar) Constr. rmsd 3.03434e+02 -2.15293e+02 2.02769e-04 DD step 35349499 load imb.: force 17.3% Step Time Lambda 35349500 706990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31361e+03 1.21278e+04 3.40880e+01 4.99778e+01 -9.12805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40726e+04 -1.51788e+04 -1.25006e+05 3.10976e+04 -9.39088e+04 Temperature Pressure (bar) Constr. rmsd 2.97463e+02 -5.95190e+01 1.92073e-04 DD step 35349999 load imb.: force 17.7% Step Time Lambda 35350000 707000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97687e+03 1.24063e+04 4.37422e+01 7.60038e+01 -9.08075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52964e+04 -1.53782e+04 -1.25979e+05 3.11633e+04 -9.48158e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 7.23905e+01 1.89426e-04 DD step 35350499 load imb.: force 21.0% Step Time Lambda 35350500 707010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95323e+03 1.23061e+04 3.60988e+01 6.54605e+01 -9.12930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53695e+04 -1.51313e+04 -1.26433e+05 3.16891e+04 -9.47439e+04 Temperature Pressure (bar) Constr. rmsd 3.03122e+02 -5.30356e+01 2.07436e-04 DD step 35350999 load imb.: force 20.3% Step Time Lambda 35351000 707020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93836e+03 1.22913e+04 2.48350e+01 5.17252e+01 -9.17529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49038e+04 -1.52066e+04 -1.26557e+05 3.15609e+04 -9.49961e+04 Temperature Pressure (bar) Constr. rmsd 3.01895e+02 -6.90451e+01 2.06427e-04 DD step 35351499 load imb.: force 17.9% Step Time Lambda 35351500 707030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00166e+03 1.23095e+04 1.96785e+01 7.60115e+01 -9.09569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46824e+04 -1.53596e+04 -1.25592e+05 3.11552e+04 -9.44369e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 -2.49784e+01 1.89129e-04 DD step 35351999 load imb.: force 18.1% Step Time Lambda 35352000 707040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22990e+03 1.24231e+04 3.23254e+01 7.40645e+01 -9.11058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52697e+04 -1.53770e+04 -1.25993e+05 3.12922e+04 -9.47010e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 7.44956e+01 2.11901e-04 DD step 35352499 load imb.: force 19.6% Step Time Lambda 35352500 707050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83237e+03 1.21867e+04 2.85123e+01 5.12844e+01 -9.13203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44341e+04 -1.51668e+04 -1.25822e+05 3.12112e+04 -9.46112e+04 Temperature Pressure (bar) Constr. rmsd 2.98551e+02 -1.75228e+01 1.98574e-04 DD step 35352999 load imb.: force 20.5% Step Time Lambda 35353000 707060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09276e+03 1.22434e+04 3.84722e+01 4.50073e+01 -9.10859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52046e+04 -1.53568e+04 -1.26228e+05 3.13110e+04 -9.49168e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 -4.14062e+01 1.93758e-04 DD step 35353499 load imb.: force 20.8% Step Time Lambda 35353500 707070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01664e+03 1.23968e+04 4.14762e+01 5.81023e+01 -9.11063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48215e+04 -1.52144e+04 -1.25629e+05 3.14010e+04 -9.42282e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 8.88867e+01 1.92910e-04 DD step 35353999 load imb.: force 19.4% Step Time Lambda 35354000 707080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01612e+03 1.21217e+04 2.93776e+01 6.84069e+01 -9.12765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43436e+04 -1.52015e+04 -1.25586e+05 3.11904e+04 -9.43955e+04 Temperature Pressure (bar) Constr. rmsd 2.98352e+02 2.78301e+01 2.02079e-04 DD step 35354499 load imb.: force 24.7% Step Time Lambda 35354500 707090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13872e+03 1.23513e+04 2.79851e+01 5.97118e+01 -9.13538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48634e+04 -1.53003e+04 -1.25940e+05 3.08421e+04 -9.50977e+04 Temperature Pressure (bar) Constr. rmsd 2.95020e+02 8.90096e+01 1.92019e-04 DD step 35354999 load imb.: force 20.7% Step Time Lambda 35355000 707100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03225e+03 1.21866e+04 3.81576e+01 5.54791e+01 -9.12916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48239e+04 -1.51850e+04 -1.25988e+05 3.15287e+04 -9.44593e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 1.32619e+02 2.02424e-04 DD step 35355499 load imb.: force 18.5% Step Time Lambda 35355500 707110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98946e+03 1.23561e+04 2.68776e+01 6.40531e+01 -9.08754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48067e+04 -1.53897e+04 -1.25635e+05 3.16554e+04 -9.39798e+04 Temperature Pressure (bar) Constr. rmsd 3.02800e+02 -1.18922e+02 1.96736e-04 DD step 35355999 load imb.: force 20.0% Step Time Lambda 35356000 707120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24383e+03 1.22429e+04 3.28195e+01 7.26975e+01 -9.12490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48609e+04 -1.53296e+04 -1.25847e+05 3.14370e+04 -9.44102e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 6.31752e+01 1.94635e-04 DD step 35356499 load imb.: force 19.5% Step Time Lambda 35356500 707130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05306e+03 1.23458e+04 2.82896e+01 6.44905e+01 -9.14843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46139e+04 -1.53560e+04 -1.25963e+05 3.18311e+04 -9.41315e+04 Temperature Pressure (bar) Constr. rmsd 3.04480e+02 5.87049e+01 2.07720e-04 DD step 35356999 load imb.: force 17.0% Step Time Lambda 35357000 707140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21649e+03 1.24133e+04 2.21719e+01 7.29264e+01 -9.11481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50489e+04 -1.53932e+04 -1.25865e+05 3.20872e+04 -9.37781e+04 Temperature Pressure (bar) Constr. rmsd 3.06930e+02 -1.15534e+01 2.06466e-04 DD step 35357499 load imb.: force 19.0% Step Time Lambda 35357500 707150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06863e+03 1.20503e+04 2.82339e+01 5.33011e+01 -9.11546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47760e+04 -1.53028e+04 -1.26033e+05 3.16343e+04 -9.43986e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 1.09876e+01 1.95759e-04 DD step 35357999 load imb.: force 22.1% Step Time Lambda 35358000 707160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89791e+03 1.19285e+04 2.64708e+01 6.96426e+01 -9.07992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42242e+04 -1.49815e+04 -1.25082e+05 3.14737e+04 -9.36087e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 -7.64452e+01 1.93757e-04 DD step 35358499 load imb.: force 22.0% Step Time Lambda 35358500 707170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21597e+03 1.22611e+04 2.03345e+01 7.05757e+01 -9.12411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46208e+04 -1.52486e+04 -1.25543e+05 3.16835e+04 -9.38590e+04 Temperature Pressure (bar) Constr. rmsd 3.03068e+02 -2.90259e+01 1.99672e-04 DD step 35358999 load imb.: force 24.4% Step Time Lambda 35359000 707180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97991e+03 1.21838e+04 4.19467e+01 4.13937e+01 -9.11447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49824e+04 -1.50971e+04 -1.25977e+05 3.10044e+04 -9.49727e+04 Temperature Pressure (bar) Constr. rmsd 2.96572e+02 -5.10086e+01 1.87721e-04 DD step 35359499 load imb.: force 25.8% Step Time Lambda 35359500 707190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12588e+03 1.22112e+04 3.58906e+01 6.07471e+01 -9.12526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49289e+04 -1.52508e+04 -1.25999e+05 3.08248e+04 -9.51738e+04 Temperature Pressure (bar) Constr. rmsd 2.94854e+02 1.19533e+02 1.98523e-04 DD step 35359999 load imb.: force 23.5% Step Time Lambda 35360000 707200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20461e+03 1.23736e+04 2.39487e+01 6.71963e+01 -9.11011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50992e+04 -1.53269e+04 -1.25858e+05 3.16140e+04 -9.42438e+04 Temperature Pressure (bar) Constr. rmsd 3.02403e+02 8.55035e+01 1.89820e-04 DD step 35360499 load imb.: force 21.1% Step Time Lambda 35360500 707210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09525e+03 1.22626e+04 2.43487e+01 5.09889e+01 -9.08854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53991e+04 -1.53181e+04 -1.26169e+05 3.10515e+04 -9.51179e+04 Temperature Pressure (bar) Constr. rmsd 2.97023e+02 4.05190e+01 1.91830e-04 DD step 35360999 load imb.: force 19.0% Step Time Lambda 35361000 707220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96483e+03 1.24202e+04 2.72189e+01 5.23171e+01 -9.12021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50203e+04 -1.53837e+04 -1.26142e+05 3.11665e+04 -9.49751e+04 Temperature Pressure (bar) Constr. rmsd 2.98122e+02 1.10549e+02 1.93173e-04 DD step 35361499 load imb.: force 22.5% Step Time Lambda 35361500 707230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15246e+03 1.24757e+04 4.39821e+01 6.34488e+01 -9.06660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56634e+04 -1.54487e+04 -1.26043e+05 3.14197e+04 -9.46229e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 -9.75591e+01 1.93384e-04 DD step 35361999 load imb.: force 19.6% Step Time Lambda 35362000 707240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99329e+03 1.22974e+04 2.86505e+01 5.98317e+01 -9.03149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48501e+04 -1.51229e+04 -1.24909e+05 3.21445e+04 -9.27642e+04 Temperature Pressure (bar) Constr. rmsd 3.07477e+02 5.11532e+01 2.01260e-04 DD step 35362499 load imb.: force 17.8% Step Time Lambda 35362500 707250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18050e+03 1.22522e+04 2.61972e+01 6.63457e+01 -9.13413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51515e+04 -1.53053e+04 -1.26273e+05 3.13709e+04 -9.49019e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 1.25723e+01 1.99404e-04 DD step 35362999 load imb.: force 19.2% Step Time Lambda 35363000 707260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17387e+03 1.22811e+04 2.14111e+01 6.77474e+01 -9.09762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48902e+04 -1.53056e+04 -1.25628e+05 3.15022e+04 -9.41257e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 5.62726e+01 1.89491e-04 DD step 35363499 load imb.: force 19.9% Step Time Lambda 35363500 707270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84000e+03 1.23327e+04 3.19186e+01 7.37747e+01 -9.13296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52780e+04 -1.52873e+04 -1.26617e+05 3.14525e+04 -9.51641e+04 Temperature Pressure (bar) Constr. rmsd 3.00859e+02 -2.95132e+01 2.05362e-04 DD step 35363999 load imb.: force 19.7% Step Time Lambda 35364000 707280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03591e+03 1.23594e+04 4.35228e+01 4.28964e+01 -9.06721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54710e+04 -1.53243e+04 -1.25986e+05 3.15167e+04 -9.44690e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 2.02294e+02 1.94847e-04 DD step 35364499 load imb.: force 19.0% Step Time Lambda 35364500 707290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10249e+03 1.23810e+04 2.52545e+01 4.09955e+01 -9.13285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49965e+04 -1.53252e+04 -1.26100e+05 3.15622e+04 -9.45382e+04 Temperature Pressure (bar) Constr. rmsd 3.01908e+02 6.60264e+01 2.01529e-04 DD step 35364999 load imb.: force 18.4% Step Time Lambda 35365000 707300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36438e+03 1.20957e+04 2.94432e+01 5.60171e+01 -9.14310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45346e+04 -1.51872e+04 -1.25607e+05 3.12415e+04 -9.43657e+04 Temperature Pressure (bar) Constr. rmsd 2.98841e+02 7.35038e+01 2.01111e-04 DD step 35365499 load imb.: force 18.5% Step Time Lambda 35365500 707310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99803e+03 1.21325e+04 2.15324e+01 5.49560e+01 -9.10215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46155e+04 -1.52193e+04 -1.25649e+05 3.18300e+04 -9.38192e+04 Temperature Pressure (bar) Constr. rmsd 3.04470e+02 6.51915e+01 1.95807e-04 DD step 35365999 load imb.: force 20.1% Step Time Lambda 35366000 707320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93542e+03 1.21274e+04 1.59302e+01 6.00848e+01 -9.02932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49925e+04 -1.51541e+04 -1.25301e+05 3.11201e+04 -9.41808e+04 Temperature Pressure (bar) Constr. rmsd 2.97679e+02 1.29755e+01 1.99068e-04 DD step 35366499 load imb.: force 20.7% Step Time Lambda 35366500 707330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86369e+03 1.21481e+04 4.07021e+01 6.54019e+01 -9.13095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43041e+04 -1.52362e+04 -1.25732e+05 3.20354e+04 -9.36966e+04 Temperature Pressure (bar) Constr. rmsd 3.06434e+02 4.07919e+00 1.97430e-04 DD step 35366999 load imb.: force 18.4% Step Time Lambda 35367000 707340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95196e+03 1.23404e+04 3.40178e+01 3.91133e+01 -9.06842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52660e+04 -1.53540e+04 -1.25939e+05 3.12670e+04 -9.46718e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 -3.32037e+01 1.97215e-04 DD step 35367499 load imb.: force 20.0% Step Time Lambda 35367500 707350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02953e+03 1.20790e+04 3.89428e+01 5.70534e+01 -9.12746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47527e+04 -1.51432e+04 -1.25966e+05 3.13864e+04 -9.45796e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 -3.85634e+01 1.94189e-04 DD step 35367999 load imb.: force 16.8% Step Time Lambda 35368000 707360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12086e+03 1.22727e+04 2.19540e+01 3.96188e+01 -9.11279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50370e+04 -1.52969e+04 -1.26007e+05 3.16104e+04 -9.43961e+04 Temperature Pressure (bar) Constr. rmsd 3.02369e+02 1.48780e+01 2.05242e-04 DD step 35368499 load imb.: force 20.6% Step Time Lambda 35368500 707370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07825e+03 1.21135e+04 4.03254e+01 6.40308e+01 -9.09408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46146e+04 -1.51014e+04 -1.25361e+05 3.09957e+04 -9.43649e+04 Temperature Pressure (bar) Constr. rmsd 2.96489e+02 -4.00218e+01 1.84628e-04 DD step 35368999 load imb.: force 16.5% Step Time Lambda 35369000 707380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10024e+03 1.23512e+04 1.81267e+01 4.99351e+01 -9.09170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52072e+04 -1.53623e+04 -1.25967e+05 3.13964e+04 -9.45706e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 5.02187e+01 1.99576e-04 DD step 35369499 load imb.: force 22.4% Step Time Lambda 35369500 707390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09125e+03 1.24359e+04 1.86497e+01 6.54487e+01 -9.14397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48123e+04 -1.52861e+04 -1.25927e+05 3.11552e+04 -9.47716e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 6.41517e+01 2.03580e-04 DD step 35369999 load imb.: force 19.0% Step Time Lambda 35370000 707400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21736e+03 1.24170e+04 3.21762e+01 5.24554e+01 -9.11352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54222e+04 -1.54531e+04 -1.26292e+05 3.12848e+04 -9.50067e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 3.30489e+01 2.00504e-04 DD step 35370499 load imb.: force 18.4% Step Time Lambda 35370500 707410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08402e+03 1.24271e+04 2.50562e+01 6.29709e+01 -9.12020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42639e+04 -1.53195e+04 -1.25186e+05 3.16825e+04 -9.35037e+04 Temperature Pressure (bar) Constr. rmsd 3.03059e+02 -1.84701e+02 2.06913e-04 DD step 35370999 load imb.: force 22.3% Step Time Lambda 35371000 707420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17335e+03 1.21368e+04 3.40321e+01 5.27749e+01 -9.15764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48659e+04 -1.53018e+04 -1.26347e+05 3.14260e+04 -9.49211e+04 Temperature Pressure (bar) Constr. rmsd 3.00605e+02 3.11467e+01 2.04597e-04 DD step 35371499 load imb.: force 16.8% Step Time Lambda 35371500 707430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46835e+03 1.18257e+04 2.97686e+01 5.51894e+01 -9.13370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43123e+04 -1.52314e+04 -1.25502e+05 3.12464e+04 -9.42553e+04 Temperature Pressure (bar) Constr. rmsd 2.98887e+02 -9.08379e+00 1.85178e-04 DD step 35371999 load imb.: force 20.0% Step Time Lambda 35372000 707440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19856e+03 1.20550e+04 3.27990e+01 4.75859e+01 -9.13060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41761e+04 -1.51829e+04 -1.25331e+05 3.16097e+04 -9.37213e+04 Temperature Pressure (bar) Constr. rmsd 3.02362e+02 -1.19454e+01 1.97000e-04 DD step 35372499 load imb.: force 19.5% Step Time Lambda 35372500 707450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88317e+03 1.20965e+04 2.05824e+01 5.35901e+01 -9.19378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44260e+04 -1.51863e+04 -1.26496e+05 3.14417e+04 -9.50546e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 -3.05102e+01 1.87928e-04 DD step 35372999 load imb.: force 17.2% Step Time Lambda 35373000 707460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01912e+03 1.19813e+04 2.78248e+01 6.18740e+01 -9.13318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46208e+04 -1.52520e+04 -1.26115e+05 3.11376e+04 -9.49769e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 -4.65711e+01 1.88725e-04 DD step 35373499 load imb.: force 19.2% Step Time Lambda 35373500 707470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12527e+03 1.22298e+04 3.49084e+01 4.93851e+01 -9.15255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50807e+04 -1.54010e+04 -1.26568e+05 3.13451e+04 -9.52226e+04 Temperature Pressure (bar) Constr. rmsd 2.99831e+02 -4.27174e+01 2.03597e-04 DD step 35373999 load imb.: force 21.3% Step Time Lambda 35374000 707480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20205e+03 1.20685e+04 2.45549e+01 6.48120e+01 -9.10763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48584e+04 -1.52150e+04 -1.25790e+05 3.07223e+04 -9.50674e+04 Temperature Pressure (bar) Constr. rmsd 2.93874e+02 -1.88303e+01 1.88532e-04 DD step 35374499 load imb.: force 16.7% Step Time Lambda 35374500 707490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10787e+03 1.21425e+04 3.41925e+01 7.89357e+01 -9.10830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46334e+04 -1.51801e+04 -1.25533e+05 3.11662e+04 -9.43669e+04 Temperature Pressure (bar) Constr. rmsd 2.98120e+02 -7.25671e+01 1.99855e-04 DD step 35374999 load imb.: force 19.2% Step Time Lambda 35375000 707500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14034e+03 1.21567e+04 2.49902e+01 6.39134e+01 -9.19248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43805e+04 -1.51562e+04 -1.26076e+05 3.13997e+04 -9.46758e+04 Temperature Pressure (bar) Constr. rmsd 3.00353e+02 2.46664e+00 1.96404e-04 DD step 35375499 load imb.: force 18.0% Step Time Lambda 35375500 707510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14227e+03 1.21356e+04 1.89123e+01 5.63011e+01 -9.17285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47293e+04 -1.51493e+04 -1.26254e+05 3.15137e+04 -9.47402e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 9.09861e+00 2.11167e-04 DD step 35375999 load imb.: force 24.0% Step Time Lambda 35376000 707520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20035e+03 1.23602e+04 4.61417e+01 4.83398e+01 -9.15686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49586e+04 -1.52721e+04 -1.26144e+05 3.11056e+04 -9.50387e+04 Temperature Pressure (bar) Constr. rmsd 2.97540e+02 -7.25821e+01 2.00169e-04 DD step 35376499 load imb.: force 20.6% Step Time Lambda 35376500 707530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94311e+03 1.21159e+04 1.82737e+01 5.54756e+01 -9.11814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40348e+04 -1.50795e+04 -1.25163e+05 3.12953e+04 -9.38675e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 -1.22140e+02 1.95624e-04 DD step 35376999 load imb.: force 21.2% Step Time Lambda 35377000 707540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13846e+03 1.23038e+04 2.74179e+01 8.71770e+01 -9.13491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51432e+04 -1.52901e+04 -1.26226e+05 3.19020e+04 -9.43236e+04 Temperature Pressure (bar) Constr. rmsd 3.05158e+02 -4.54350e+00 1.97902e-04 DD step 35377499 load imb.: force 19.0% Step Time Lambda 35377500 707550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99994e+03 1.22049e+04 2.78812e+01 6.36641e+01 -9.14632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44304e+04 -1.52945e+04 -1.25892e+05 3.19106e+04 -9.39811e+04 Temperature Pressure (bar) Constr. rmsd 3.05240e+02 -5.29688e+01 1.94291e-04 DD step 35377999 load imb.: force 19.7% Step Time Lambda 35378000 707560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98813e+03 1.22603e+04 2.72095e+01 5.89388e+01 -9.12428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52111e+04 -1.52700e+04 -1.26389e+05 3.10823e+04 -9.53071e+04 Temperature Pressure (bar) Constr. rmsd 2.97317e+02 -9.70299e+01 2.06777e-04 DD step 35378499 load imb.: force 19.0% Step Time Lambda 35378500 707570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12024e+03 1.22843e+04 2.24993e+01 9.33508e+01 -9.10966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47889e+04 -1.53702e+04 -1.25735e+05 3.16215e+04 -9.41138e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 -2.19386e+01 1.96251e-04 DD step 35378999 load imb.: force 18.4% Step Time Lambda 35379000 707580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24830e+03 1.22638e+04 2.20889e+01 5.87274e+01 -9.13296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46656e+04 -1.53222e+04 -1.25725e+05 3.10387e+04 -9.46858e+04 Temperature Pressure (bar) Constr. rmsd 2.96900e+02 6.98352e+00 1.84211e-04 DD step 35379499 load imb.: force 18.7% Step Time Lambda 35379500 707590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95886e+03 1.24728e+04 4.89773e+01 8.85391e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46572e+04 -1.52282e+04 -1.25612e+05 3.13578e+04 -9.42543e+04 Temperature Pressure (bar) Constr. rmsd 2.99953e+02 -6.69581e+01 1.89964e-04 DD step 35379999 load imb.: force 16.0% Step Time Lambda 35380000 707600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25608e+03 1.23541e+04 2.66637e+01 3.59111e+01 -9.19451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44470e+04 -1.53422e+04 -1.26062e+05 3.13071e+04 -9.47545e+04 Temperature Pressure (bar) Constr. rmsd 2.99468e+02 -1.98135e+01 2.20187e-04 DD step 35380499 load imb.: force 22.1% Step Time Lambda 35380500 707610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02962e+03 1.23587e+04 2.56747e+01 6.32628e+01 -9.09697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49819e+04 -1.52469e+04 -1.25721e+05 3.15715e+04 -9.41498e+04 Temperature Pressure (bar) Constr. rmsd 3.01997e+02 4.68995e+00 1.94689e-04 DD step 35380999 load imb.: force 18.3% Step Time Lambda 35381000 707620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95314e+03 1.21787e+04 4.63092e+01 4.80546e+01 -9.13357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46804e+04 -1.52503e+04 -1.26040e+05 3.14137e+04 -9.46265e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 -6.41638e+01 1.98584e-04 DD step 35381499 load imb.: force 17.7% Step Time Lambda 35381500 707630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03234e+03 1.22541e+04 2.94786e+01 5.86893e+01 -9.08975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46117e+04 -1.51755e+04 -1.25310e+05 3.11439e+04 -9.41662e+04 Temperature Pressure (bar) Constr. rmsd 2.97907e+02 -2.52442e+01 1.95712e-04 DD step 35381999 load imb.: force 20.3% Step Time Lambda 35382000 707640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03126e+03 1.23376e+04 3.83890e+01 5.66910e+01 -9.12465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51462e+04 -1.53074e+04 -1.26236e+05 3.16292e+04 -9.46069e+04 Temperature Pressure (bar) Constr. rmsd 3.02549e+02 -1.55465e+02 2.01110e-04 DD step 35382499 load imb.: force 19.5% Step Time Lambda 35382500 707650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08230e+03 1.23099e+04 2.98396e+01 5.70890e+01 -9.07957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48297e+04 -1.53086e+04 -1.25455e+05 3.17558e+04 -9.36992e+04 Temperature Pressure (bar) Constr. rmsd 3.03760e+02 -1.75187e+02 1.98881e-04 DD step 35382999 load imb.: force 18.5% Step Time Lambda 35383000 707660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01772e+03 1.21521e+04 2.18466e+01 5.57652e+01 -9.12339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38897e+04 -1.50153e+04 -1.24892e+05 3.11240e+04 -9.37675e+04 Temperature Pressure (bar) Constr. rmsd 2.97716e+02 -1.95030e+01 1.92043e-04 DD step 35383499 load imb.: force 19.9% Step Time Lambda 35383500 707670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03029e+03 1.24011e+04 3.45270e+01 7.55763e+01 -9.09040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49434e+04 -1.54498e+04 -1.25756e+05 3.12461e+04 -9.45095e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 -1.42249e+01 2.00456e-04 DD step 35383999 load imb.: force 18.2% Step Time Lambda 35384000 707680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02381e+03 1.24969e+04 3.46018e+01 5.86370e+01 -9.05821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52270e+04 -1.54298e+04 -1.25625e+05 3.15219e+04 -9.41032e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 2.01715e+01 1.91873e-04 DD step 35384499 load imb.: force 18.3% Step Time Lambda 35384500 707690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99199e+03 1.22612e+04 2.35684e+01 4.94015e+01 -9.14766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40561e+04 -1.51184e+04 -1.25325e+05 3.17866e+04 -9.35384e+04 Temperature Pressure (bar) Constr. rmsd 3.04054e+02 6.54176e+01 1.96269e-04 DD step 35384999 load imb.: force 19.0% Step Time Lambda 35385000 707700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85621e+03 1.24683e+04 2.44214e+01 6.13779e+01 -9.09867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53161e+04 -1.52880e+04 -1.26180e+05 3.06273e+04 -9.55532e+04 Temperature Pressure (bar) Constr. rmsd 2.92965e+02 1.35916e+01 1.94654e-04 DD step 35385499 load imb.: force 18.6% Step Time Lambda 35385500 707710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07294e+03 1.22782e+04 2.26201e+01 7.54080e+01 -9.11137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46704e+04 -1.51894e+04 -1.25524e+05 3.13247e+04 -9.41997e+04 Temperature Pressure (bar) Constr. rmsd 2.99636e+02 4.99344e+01 1.84734e-04 DD step 35385999 load imb.: force 20.9% Step Time Lambda 35386000 707720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29786e+03 1.24015e+04 2.76566e+01 5.88640e+01 -9.08375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54197e+04 -1.52934e+04 -1.25765e+05 3.17365e+04 -9.40282e+04 Temperature Pressure (bar) Constr. rmsd 3.03575e+02 1.60440e+01 1.95817e-04 DD step 35386499 load imb.: force 17.7% Step Time Lambda 35386500 707730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04940e+03 1.23091e+04 2.72927e+01 6.57326e+01 -9.10472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48049e+04 -1.52590e+04 -1.25660e+05 3.13860e+04 -9.42735e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 4.25301e+01 1.99706e-04 DD step 35386999 load imb.: force 22.4% Step Time Lambda 35387000 707740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19606e+03 1.23105e+04 1.96847e+01 5.97349e+01 -9.11356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51003e+04 -1.53779e+04 -1.26028e+05 3.10664e+04 -9.49613e+04 Temperature Pressure (bar) Constr. rmsd 2.97166e+02 -3.87207e+01 1.96175e-04 DD step 35387499 load imb.: force 21.1% Step Time Lambda 35387500 707750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04368e+03 1.21951e+04 3.86879e+01 7.04636e+01 -9.09379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47088e+04 -1.51016e+04 -1.25400e+05 3.11775e+04 -9.42228e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 -2.07638e+00 1.89722e-04 DD step 35387999 load imb.: force 17.1% Step Time Lambda 35388000 707760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96977e+03 1.22463e+04 3.06498e+01 6.23020e+01 -9.02648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45137e+04 -1.51637e+04 -1.24633e+05 3.16749e+04 -9.29584e+04 Temperature Pressure (bar) Constr. rmsd 3.02986e+02 3.38773e+01 1.95627e-04 DD step 35388499 load imb.: force 20.6% Step Time Lambda 35388500 707770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17275e+03 1.22875e+04 2.92140e+01 5.65585e+01 -9.07247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45910e+04 -1.52373e+04 -1.25007e+05 3.13993e+04 -9.36078e+04 Temperature Pressure (bar) Constr. rmsd 3.00350e+02 6.07737e+01 1.95509e-04 DD step 35388999 load imb.: force 22.1% Step Time Lambda 35389000 707780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99868e+03 1.21915e+04 3.00173e+01 7.06014e+01 -9.10651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45357e+04 -1.51421e+04 -1.25452e+05 3.10555e+04 -9.43966e+04 Temperature Pressure (bar) Constr. rmsd 2.97061e+02 -6.10919e+01 1.79076e-04 DD step 35389499 load imb.: force 20.8% Step Time Lambda 35389500 707790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18337e+03 1.21642e+04 2.92626e+01 6.13868e+01 -9.13018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47375e+04 -1.52050e+04 -1.25806e+05 3.16630e+04 -9.41431e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 2.81430e+01 1.98280e-04 DD step 35389999 load imb.: force 18.0% Step Time Lambda 35390000 707800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13715e+03 1.23826e+04 2.72420e+01 5.91288e+01 -9.07528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42258e+04 -1.53080e+04 -1.24680e+05 3.17986e+04 -9.28818e+04 Temperature Pressure (bar) Constr. rmsd 3.04169e+02 -8.80290e+01 1.95505e-04 DD step 35390499 load imb.: force 19.7% Step Time Lambda 35390500 707810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25616e+03 1.21650e+04 2.82384e+01 5.51271e+01 -9.07697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38351e+04 -1.51942e+04 -1.24295e+05 3.12950e+04 -9.29995e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 2.21929e+01 1.92116e-04 DD step 35390999 load imb.: force 18.9% Step Time Lambda 35391000 707820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20922e+03 1.23407e+04 2.45971e+01 6.79679e+01 -9.15010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48001e+04 -1.54046e+04 -1.26063e+05 3.18050e+04 -9.42582e+04 Temperature Pressure (bar) Constr. rmsd 3.04230e+02 2.85074e+01 2.03822e-04 DD step 35391499 load imb.: force 19.7% Step Time Lambda 35391500 707830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89631e+03 1.20672e+04 3.62521e+01 5.40428e+01 -9.05358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46502e+04 -1.51357e+04 -1.25268e+05 3.10669e+04 -9.42009e+04 Temperature Pressure (bar) Constr. rmsd 2.97170e+02 -3.81216e+01 1.95028e-04 DD step 35391999 load imb.: force 20.6% Step Time Lambda 35392000 707840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08992e+03 1.23236e+04 3.12098e+01 6.35021e+01 -9.11945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53000e+04 -1.53318e+04 -1.26318e+05 3.13114e+04 -9.50067e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 8.90181e+01 1.93300e-04 DD step 35392499 load imb.: force 23.2% Step Time Lambda 35392500 707850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16679e+03 1.23073e+04 3.10646e+01 7.12841e+01 -9.14183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47569e+04 -1.53339e+04 -1.25933e+05 3.15624e+04 -9.43702e+04 Temperature Pressure (bar) Constr. rmsd 3.01909e+02 -2.88480e+01 2.02094e-04 DD step 35392999 load imb.: force 17.2% Step Time Lambda 35393000 707860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01663e+03 1.21933e+04 3.63400e+01 4.62962e+01 -9.09078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48517e+04 -1.52428e+04 -1.25710e+05 3.14652e+04 -9.42445e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 -3.90305e+01 1.96907e-04 DD step 35393499 load imb.: force 21.8% Step Time Lambda 35393500 707870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27726e+03 1.22783e+04 2.75342e+01 6.85151e+01 -9.09757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55162e+04 -1.53602e+04 -1.26201e+05 3.11399e+04 -9.50606e+04 Temperature Pressure (bar) Constr. rmsd 2.97869e+02 5.28863e+01 1.93195e-04 DD step 35393999 load imb.: force 21.8% Step Time Lambda 35394000 707880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00670e+03 1.24461e+04 3.60393e+01 8.58598e+01 -9.07598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48108e+04 -1.52773e+04 -1.25273e+05 3.13474e+04 -9.39258e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 1.27907e+01 1.99674e-04 DD step 35394499 load imb.: force 17.3% Step Time Lambda 35394500 707890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02048e+03 1.22772e+04 1.58416e+01 5.92598e+01 -9.08606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48220e+04 -1.52980e+04 -1.25608e+05 3.17643e+04 -9.38435e+04 Temperature Pressure (bar) Constr. rmsd 3.03841e+02 5.11830e+01 1.91742e-04 DD step 35394999 load imb.: force 17.9% Step Time Lambda 35395000 707900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02505e+03 1.21611e+04 2.58802e+01 7.34434e+01 -9.10507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45792e+04 -1.52217e+04 -1.25566e+05 3.12973e+04 -9.42688e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 2.32887e+01 2.11373e-04 DD step 35395499 load imb.: force 21.3% Step Time Lambda 35395500 707910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05674e+03 1.22313e+04 2.61959e+01 5.59520e+01 -9.11090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50361e+04 -1.52992e+04 -1.26074e+05 3.15436e+04 -9.45304e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 -1.12287e+01 1.86170e-04 DD step 35395999 load imb.: force 20.6% Step Time Lambda 35396000 707920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09688e+03 1.20529e+04 3.06716e+01 7.01757e+01 -9.15168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46136e+04 -1.51451e+04 -1.26025e+05 3.10925e+04 -9.49324e+04 Temperature Pressure (bar) Constr. rmsd 2.97415e+02 1.06953e+02 1.95427e-04 DD step 35396499 load imb.: force 18.3% Step Time Lambda 35396500 707930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91827e+03 1.23195e+04 2.71157e+01 5.26956e+01 -9.13798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52958e+04 -1.53150e+04 -1.26673e+05 3.11623e+04 -9.55107e+04 Temperature Pressure (bar) Constr. rmsd 2.98083e+02 -4.94163e+01 1.96722e-04 DD step 35396999 load imb.: force 20.6% Step Time Lambda 35397000 707940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03936e+03 1.23461e+04 2.73239e+01 6.13086e+01 -9.12266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48043e+04 -1.51669e+04 -1.25724e+05 3.19229e+04 -9.38009e+04 Temperature Pressure (bar) Constr. rmsd 3.05358e+02 2.34579e+01 2.05251e-04 DD step 35397499 load imb.: force 20.2% Step Time Lambda 35397500 707950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95518e+03 1.24264e+04 1.85387e+01 6.71915e+01 -9.13894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45878e+04 -1.53274e+04 -1.25837e+05 3.12957e+04 -9.45416e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 2.77294e+01 1.97849e-04 DD step 35397999 load imb.: force 18.8% Step Time Lambda 35398000 707960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07411e+03 1.22116e+04 3.05373e+01 9.06257e+01 -9.07425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42314e+04 -1.52710e+04 -1.24838e+05 3.10497e+04 -9.37883e+04 Temperature Pressure (bar) Constr. rmsd 2.97005e+02 -6.89644e+01 1.96555e-04 DD step 35398499 load imb.: force 17.0% Step Time Lambda 35398500 707970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12656e+03 1.21478e+04 3.96502e+01 9.46240e+01 -9.11901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44991e+04 -1.53862e+04 -1.25667e+05 3.15817e+04 -9.40851e+04 Temperature Pressure (bar) Constr. rmsd 3.02094e+02 -6.82819e+01 1.97972e-04 DD step 35398999 load imb.: force 19.9% Step Time Lambda 35399000 707980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17408e+03 1.22485e+04 4.25335e+01 5.08558e+01 -9.12148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44521e+04 -1.52532e+04 -1.25404e+05 3.12202e+04 -9.41839e+04 Temperature Pressure (bar) Constr. rmsd 2.98636e+02 9.71636e+00 1.99265e-04 DD step 35399499 load imb.: force 19.0% Step Time Lambda 35399500 707990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32406e+03 1.22233e+04 2.01881e+01 7.30668e+01 -9.17275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43490e+04 -1.53848e+04 -1.25821e+05 3.10042e+04 -9.48165e+04 Temperature Pressure (bar) Constr. rmsd 2.96570e+02 -2.91407e+01 1.91307e-04 DD step 35399999 load imb.: force 21.1% Step Time Lambda 35400000 708000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12051e+03 1.21076e+04 4.81535e+01 7.32095e+01 -9.10953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47649e+04 -1.52504e+04 -1.25761e+05 3.13845e+04 -9.43766e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -5.31215e+01 1.90492e-04 DD step 35400499 load imb.: force 19.4% Step Time Lambda 35400500 708010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14329e+03 1.21969e+04 2.15095e+01 4.81615e+01 -9.13095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51998e+04 -1.54304e+04 -1.26530e+05 3.13336e+04 -9.51961e+04 Temperature Pressure (bar) Constr. rmsd 2.99721e+02 -1.88465e+01 1.89053e-04 DD step 35400999 load imb.: force 20.4% Step Time Lambda 35401000 708020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23312e+03 1.23851e+04 3.13487e+01 5.46029e+01 -9.07580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55071e+04 -1.53798e+04 -1.25941e+05 3.08756e+04 -9.50652e+04 Temperature Pressure (bar) Constr. rmsd 2.95340e+02 1.19005e+02 1.90440e-04 DD step 35401499 load imb.: force 16.7% Step Time Lambda 35401500 708030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08345e+03 1.22040e+04 2.46410e+01 5.41466e+01 -9.11193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46914e+04 -1.52743e+04 -1.25719e+05 3.17303e+04 -9.39884e+04 Temperature Pressure (bar) Constr. rmsd 3.03516e+02 -1.06897e+02 2.02249e-04 DD step 35401999 load imb.: force 18.5% Step Time Lambda 35402000 708040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08349e+03 1.22957e+04 2.75932e+01 8.33751e+01 -9.12267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49773e+04 -1.53187e+04 -1.26032e+05 3.14945e+04 -9.45380e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 -9.46587e+00 2.02987e-04 DD step 35402499 load imb.: force 18.5% Step Time Lambda 35402500 708050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12623e+03 1.25183e+04 2.30169e+01 6.28215e+01 -9.14865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56779e+04 -1.54290e+04 -1.26863e+05 3.18100e+04 -9.50531e+04 Temperature Pressure (bar) Constr. rmsd 3.04278e+02 8.32466e+01 2.11668e-04 DD step 35402999 load imb.: force 19.1% Step Time Lambda 35403000 708060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18586e+03 1.21755e+04 2.25481e+01 6.18954e+01 -9.14091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50382e+04 -1.53069e+04 -1.26308e+05 3.13476e+04 -9.49608e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 6.20090e+01 1.95180e-04 DD step 35403499 load imb.: force 20.0% Step Time Lambda 35403500 708070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94119e+03 1.22850e+04 3.20931e+01 8.05006e+01 -9.10183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51158e+04 -1.52456e+04 -1.26041e+05 3.17117e+04 -9.43292e+04 Temperature Pressure (bar) Constr. rmsd 3.03338e+02 6.28990e+01 1.96567e-04 DD step 35403999 load imb.: force 17.9% Step Time Lambda 35404000 708080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98797e+03 1.23237e+04 2.47243e+01 5.74142e+01 -9.04852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53360e+04 -1.52927e+04 -1.25720e+05 3.09420e+04 -9.47782e+04 Temperature Pressure (bar) Constr. rmsd 2.95975e+02 -2.98402e+01 1.96475e-04 DD step 35404499 load imb.: force 20.0% Step Time Lambda 35404500 708090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12907e+03 1.21695e+04 3.29878e+01 4.86978e+01 -9.16130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48703e+04 -1.52641e+04 -1.26367e+05 3.13406e+04 -9.50266e+04 Temperature Pressure (bar) Constr. rmsd 2.99788e+02 3.96375e+01 1.99109e-04 DD step 35404999 load imb.: force 19.0% Step Time Lambda 35405000 708100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26479e+03 1.23952e+04 2.21286e+01 6.90913e+01 -9.11232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46723e+04 -1.54304e+04 -1.25475e+05 3.17953e+04 -9.36794e+04 Temperature Pressure (bar) Constr. rmsd 3.04138e+02 7.64416e+01 1.93943e-04 DD step 35405499 load imb.: force 17.5% Step Time Lambda 35405500 708110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07791e+03 1.20642e+04 3.59817e+01 4.18348e+01 -9.12337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39642e+04 -1.52343e+04 -1.25212e+05 3.09881e+04 -9.42242e+04 Temperature Pressure (bar) Constr. rmsd 2.96416e+02 -1.25834e+01 1.93929e-04 DD step 35405999 load imb.: force 18.6% Step Time Lambda 35406000 708120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88987e+03 1.24533e+04 3.70206e+01 5.91160e+01 -9.10783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53180e+04 -1.53011e+04 -1.26258e+05 3.12156e+04 -9.50426e+04 Temperature Pressure (bar) Constr. rmsd 2.98592e+02 -9.82988e+00 2.02146e-04 DD step 35406499 load imb.: force 18.0% Step Time Lambda 35406500 708130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10076e+03 1.23392e+04 1.87873e+01 8.57867e+01 -9.13766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47118e+04 -1.53862e+04 -1.25930e+05 3.14823e+04 -9.44478e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 -3.48968e+01 2.05162e-04 DD step 35406999 load imb.: force 20.7% Step Time Lambda 35407000 708140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09544e+03 1.22581e+04 3.72442e+01 6.86082e+01 -9.10871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46437e+04 -1.53850e+04 -1.25656e+05 3.16854e+04 -9.39710e+04 Temperature Pressure (bar) Constr. rmsd 3.03086e+02 -2.81607e+00 1.93501e-04 DD step 35407499 load imb.: force 19.5% Step Time Lambda 35407500 708150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10020e+03 1.22600e+04 2.80633e+01 7.79914e+01 -9.15324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46020e+04 -1.52352e+04 -1.25903e+05 3.13230e+04 -9.45804e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 2.26322e+00 2.01684e-04 DD step 35407999 load imb.: force 19.6% Step Time Lambda 35408000 708160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94141e+03 1.24750e+04 2.36429e+01 6.19194e+01 -9.14391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48522e+04 -1.53168e+04 -1.26106e+05 3.14767e+04 -9.46294e+04 Temperature Pressure (bar) Constr. rmsd 3.01090e+02 -1.46898e+00 2.00082e-04 DD step 35408499 load imb.: force 17.4% Step Time Lambda 35408500 708170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83203e+03 1.22702e+04 2.29910e+01 4.64822e+01 -9.12333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45275e+04 -1.51830e+04 -1.25772e+05 3.15022e+04 -9.42699e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 -1.28357e+01 1.93745e-04 DD step 35408999 load imb.: force 21.7% Step Time Lambda 35409000 708180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95480e+03 1.22792e+04 3.85943e+01 4.75331e+01 -9.14288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49659e+04 -1.52237e+04 -1.26298e+05 3.10084e+04 -9.52898e+04 Temperature Pressure (bar) Constr. rmsd 2.96610e+02 -3.10128e+01 1.83962e-04 DD step 35409499 load imb.: force 21.6% Step Time Lambda 35409500 708190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99309e+03 1.23148e+04 1.46157e+01 6.15413e+01 -9.14877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44694e+04 -1.52075e+04 -1.25781e+05 3.14135e+04 -9.43671e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 -2.56469e+01 1.91352e-04 DD step 35409999 load imb.: force 19.4% Step Time Lambda 35410000 708200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15916e+03 1.20531e+04 3.96173e+01 9.40685e+01 -9.12911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42772e+04 -1.51353e+04 -1.25358e+05 3.16801e+04 -9.36776e+04 Temperature Pressure (bar) Constr. rmsd 3.03036e+02 1.11604e+01 1.95977e-04 DD step 35410499 load imb.: force 18.5% Step Time Lambda 35410500 708210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00502e+03 1.22997e+04 1.69294e+01 8.07418e+01 -9.06204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51210e+04 -1.54124e+04 -1.25752e+05 3.12749e+04 -9.44766e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 8.99690e+01 2.02975e-04 DD step 35410999 load imb.: force 23.4% Step Time Lambda 35411000 708220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04310e+03 1.23854e+04 1.43131e+01 8.60325e+01 -9.12362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51840e+04 -1.53870e+04 -1.26278e+05 3.14068e+04 -9.48715e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 -2.88129e+01 1.89142e-04 DD step 35411499 load imb.: force 26.2% Step Time Lambda 35411500 708230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23118e+03 1.20554e+04 3.09629e+01 4.25729e+01 -9.10519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46978e+04 -1.52812e+04 -1.25671e+05 3.11905e+04 -9.44802e+04 Temperature Pressure (bar) Constr. rmsd 2.98352e+02 1.27962e+02 1.91324e-04 DD step 35411999 load imb.: force 19.7% Step Time Lambda 35412000 708240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12177e+03 1.25336e+04 2.60697e+01 4.73572e+01 -9.08075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52746e+04 -1.53593e+04 -1.25713e+05 3.15693e+04 -9.41433e+04 Temperature Pressure (bar) Constr. rmsd 3.01975e+02 -3.53304e+01 2.11520e-04 DD step 35412499 load imb.: force 17.1% Step Time Lambda 35412500 708250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04193e+03 1.24312e+04 2.25161e+01 5.79879e+01 -9.15995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50165e+04 -1.52864e+04 -1.26349e+05 3.15888e+04 -9.47599e+04 Temperature Pressure (bar) Constr. rmsd 3.02163e+02 1.77891e+00 2.05860e-04 DD step 35412999 load imb.: force 20.6% Step Time Lambda 35413000 708260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98047e+03 1.22716e+04 2.99089e+01 5.55205e+01 -9.11809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44700e+04 -1.52000e+04 -1.25513e+05 3.10354e+04 -9.44780e+04 Temperature Pressure (bar) Constr. rmsd 2.96869e+02 -8.21215e+00 1.96983e-04 DD step 35413499 load imb.: force 16.2% Step Time Lambda 35413500 708270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04626e+03 1.21004e+04 3.12689e+01 6.11154e+01 -9.08394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41910e+04 -1.50930e+04 -1.24884e+05 3.16019e+04 -9.32824e+04 Temperature Pressure (bar) Constr. rmsd 3.02288e+02 4.89001e+01 1.96750e-04 DD step 35413999 load imb.: force 19.1% Step Time Lambda 35414000 708280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19699e+03 1.23974e+04 3.07150e+01 5.71043e+01 -9.15950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39933e+04 -1.53344e+04 -1.25241e+05 3.11196e+04 -9.41210e+04 Temperature Pressure (bar) Constr. rmsd 2.97674e+02 -1.08727e+02 1.87825e-04 DD step 35414499 load imb.: force 18.5% Step Time Lambda 35414500 708290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02740e+03 1.20810e+04 2.01981e+01 6.94732e+01 -9.16854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44408e+04 -1.51818e+04 -1.26110e+05 3.14619e+04 -9.46481e+04 Temperature Pressure (bar) Constr. rmsd 3.00948e+02 1.25913e+01 1.91281e-04 DD step 35414999 load imb.: force 19.4% Step Time Lambda 35415000 708300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00290e+03 1.21784e+04 2.85633e+01 5.19034e+01 -9.13125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46248e+04 -1.52643e+04 -1.25940e+05 3.13727e+04 -9.45671e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 2.00186e+01 2.04736e-04 DD step 35415499 load imb.: force 19.6% Step Time Lambda 35415500 708310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91225e+03 1.22025e+04 2.91726e+01 5.36795e+01 -9.09586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41559e+04 -1.50867e+04 -1.25004e+05 3.07660e+04 -9.42376e+04 Temperature Pressure (bar) Constr. rmsd 2.94291e+02 -2.28328e+01 1.95879e-04 DD step 35415999 load imb.: force 20.0% Step Time Lambda 35416000 708320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14673e+03 1.23172e+04 4.21180e+01 4.37611e+01 -9.08838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44817e+04 -1.52857e+04 -1.25101e+05 3.13389e+04 -9.37625e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 6.48494e+01 1.86201e-04 DD step 35416499 load imb.: force 18.8% Step Time Lambda 35416500 708330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98518e+03 1.23581e+04 1.94297e+01 6.69045e+01 -9.05368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50663e+04 -1.52066e+04 -1.25380e+05 3.07801e+04 -9.45999e+04 Temperature Pressure (bar) Constr. rmsd 2.94427e+02 9.03223e+01 2.00802e-04 DD step 35416999 load imb.: force 21.0% Step Time Lambda 35417000 708340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98271e+03 1.20500e+04 2.48583e+01 6.67968e+01 -9.13390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42345e+04 -1.50958e+04 -1.25545e+05 3.12856e+04 -9.42594e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 -2.74554e+01 1.97356e-04 DD step 35417499 load imb.: force 20.8% Step Time Lambda 35417500 708350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11336e+03 1.21817e+04 4.40974e+01 6.07356e+01 -9.05373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45988e+04 -1.52941e+04 -1.25030e+05 3.17121e+04 -9.33181e+04 Temperature Pressure (bar) Constr. rmsd 3.03341e+02 -1.78972e+01 1.98903e-04 DD step 35417999 load imb.: force 18.3% Step Time Lambda 35418000 708360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10829e+03 1.22148e+04 3.11390e+01 8.30719e+01 -9.13986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42254e+04 -1.52490e+04 -1.25436e+05 3.16299e+04 -9.38058e+04 Temperature Pressure (bar) Constr. rmsd 3.02556e+02 1.89497e+01 1.95994e-04 DD step 35418499 load imb.: force 16.3% Step Time Lambda 35418500 708370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08732e+03 1.24150e+04 2.02369e+01 4.80332e+01 -9.10009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50252e+04 -1.52758e+04 -1.25731e+05 3.10634e+04 -9.46679e+04 Temperature Pressure (bar) Constr. rmsd 2.97137e+02 -1.80329e+01 1.86805e-04 DD step 35418999 load imb.: force 20.0% Step Time Lambda 35419000 708380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05732e+03 1.21565e+04 3.70035e+01 5.57210e+01 -9.14121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42118e+04 -1.52793e+04 -1.25597e+05 3.15278e+04 -9.40689e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 -8.88166e+01 1.95840e-04 DD step 35419499 load imb.: force 17.3% Step Time Lambda 35419500 708390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03674e+03 1.21288e+04 2.49276e+01 5.44158e+01 -9.07362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44895e+04 -1.52589e+04 -1.25240e+05 3.13722e+04 -9.38676e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 -1.04960e+01 2.03606e-04 DD step 35419999 load imb.: force 24.4% Step Time Lambda 35420000 708400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01573e+03 1.20344e+04 3.05896e+01 6.86301e+01 -9.07906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48359e+04 -1.51540e+04 -1.25631e+05 3.11248e+04 -9.45063e+04 Temperature Pressure (bar) Constr. rmsd 2.97724e+02 -1.90421e+01 1.88593e-04 DD step 35420499 load imb.: force 22.5% Step Time Lambda 35420500 708410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09370e+03 1.23036e+04 2.79657e+01 7.22344e+01 -9.13803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46105e+04 -1.52916e+04 -1.25785e+05 3.10140e+04 -9.47709e+04 Temperature Pressure (bar) Constr. rmsd 2.96664e+02 -6.79313e+00 2.03203e-04 DD step 35420999 load imb.: force 16.9% Step Time Lambda 35421000 708420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17940e+03 1.23305e+04 2.58198e+01 6.53613e+01 -9.05057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52782e+04 -1.54959e+04 -1.25679e+05 3.13269e+04 -9.43519e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 7.87170e+01 2.25353e-04 DD step 35421499 load imb.: force 18.7% Step Time Lambda 35421500 708430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91315e+03 1.24228e+04 4.17183e+01 6.36514e+01 -9.09271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49430e+04 -1.52238e+04 -1.25653e+05 3.15636e+04 -9.40890e+04 Temperature Pressure (bar) Constr. rmsd 3.01921e+02 -1.92567e+01 1.88477e-04 DD step 35421999 load imb.: force 22.6% Step Time Lambda 35422000 708440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19774e+03 1.22585e+04 3.35362e+01 6.10943e+01 -9.12251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45623e+04 -1.51602e+04 -1.25397e+05 3.15137e+04 -9.38830e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 2.85834e+01 1.89795e-04 DD step 35422499 load imb.: force 17.6% Step Time Lambda 35422500 708450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85125e+03 1.23104e+04 1.65769e+01 5.76809e+01 -9.11202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47041e+04 -1.51683e+04 -1.25757e+05 3.20247e+04 -9.37320e+04 Temperature Pressure (bar) Constr. rmsd 3.06332e+02 6.70851e+01 1.96574e-04 DD step 35422999 load imb.: force 21.3% Step Time Lambda 35423000 708460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97236e+03 1.23019e+04 1.62752e+01 5.00717e+01 -9.10947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48892e+04 -1.53036e+04 -1.25947e+05 3.11217e+04 -9.48252e+04 Temperature Pressure (bar) Constr. rmsd 2.97694e+02 8.05736e+01 1.96179e-04 DD step 35423499 load imb.: force 23.2% Step Time Lambda 35423500 708470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88628e+03 1.20477e+04 3.47818e+01 4.64322e+01 -9.04671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44172e+04 -1.50085e+04 -1.24878e+05 3.18719e+04 -9.30057e+04 Temperature Pressure (bar) Constr. rmsd 3.04870e+02 3.60079e+01 1.99133e-04 DD step 35423999 load imb.: force 20.4% Step Time Lambda 35424000 708480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20093e+03 1.23779e+04 2.91738e+01 4.42117e+01 -9.12357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52457e+04 -1.53324e+04 -1.26162e+05 3.11263e+04 -9.50352e+04 Temperature Pressure (bar) Constr. rmsd 2.97738e+02 5.40551e+00 1.93701e-04 DD step 35424499 load imb.: force 22.2% Step Time Lambda 35424500 708490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11406e+03 1.23656e+04 2.51579e+01 6.27672e+01 -9.06589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44866e+04 -1.52533e+04 -1.24831e+05 3.19833e+04 -9.28479e+04 Temperature Pressure (bar) Constr. rmsd 3.05935e+02 -2.33256e+01 1.96376e-04 DD step 35424999 load imb.: force 17.9% Step Time Lambda 35425000 708500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06043e+03 1.22566e+04 2.94790e+01 6.68462e+01 -9.09532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44801e+04 -1.52073e+04 -1.25227e+05 3.14330e+04 -9.37943e+04 Temperature Pressure (bar) Constr. rmsd 3.00672e+02 -6.20616e+00 1.84923e-04 DD step 35425499 load imb.: force 20.1% Step Time Lambda 35425500 708510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74367e+03 1.20862e+04 2.30197e+01 4.57710e+01 -9.06849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49061e+04 -1.50226e+04 -1.25715e+05 3.11980e+04 -9.45169e+04 Temperature Pressure (bar) Constr. rmsd 2.98424e+02 -3.37659e+01 1.83166e-04 DD step 35425999 load imb.: force 20.7% Step Time Lambda 35426000 708520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79263e+03 1.21021e+04 3.67726e+01 6.93170e+01 -9.11027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46026e+04 -1.50821e+04 -1.25787e+05 3.14368e+04 -9.43499e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 2.90172e+01 1.98610e-04 DD step 35426499 load imb.: force 22.0% Step Time Lambda 35426500 708530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00616e+03 1.23893e+04 4.13361e+01 6.75894e+01 -9.14955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48481e+04 -1.53499e+04 -1.26189e+05 3.14428e+04 -9.47463e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 3.75986e+00 2.01904e-04 DD step 35426999 load imb.: force 26.7% Step Time Lambda 35427000 708540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00811e+03 1.25114e+04 2.74998e+01 7.51177e+01 -9.10331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53763e+04 -1.53144e+04 -1.26102e+05 3.14001e+04 -9.47016e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -1.31727e+00 2.09644e-04 DD step 35427499 load imb.: force 19.4% Step Time Lambda 35427500 708550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02382e+03 1.22866e+04 1.93998e+01 6.32247e+01 -9.05569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50942e+04 -1.51266e+04 -1.25385e+05 3.17905e+04 -9.35941e+04 Temperature Pressure (bar) Constr. rmsd 3.04091e+02 -6.91900e+01 2.06701e-04 DD step 35427999 load imb.: force 21.7% Step Time Lambda 35428000 708560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02721e+03 1.23267e+04 2.66018e+01 6.30147e+01 -9.01809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51075e+04 -1.52736e+04 -1.25118e+05 3.19053e+04 -9.32131e+04 Temperature Pressure (bar) Constr. rmsd 3.05190e+02 -1.63459e+01 1.97581e-04 DD step 35428499 load imb.: force 17.4% Step Time Lambda 35428500 708570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16347e+03 1.20655e+04 3.07202e+01 6.67927e+01 -9.11502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43337e+04 -1.51582e+04 -1.25316e+05 3.10811e+04 -9.42346e+04 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 5.56202e+01 1.89143e-04 DD step 35428999 load imb.: force 16.4% Step Time Lambda 35429000 708580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28035e+03 1.22690e+04 5.75513e+01 5.59064e+01 -9.08700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46328e+04 -1.52890e+04 -1.25129e+05 3.13195e+04 -9.38096e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 -9.76604e+01 1.91173e-04 DD step 35429499 load imb.: force 20.0% Step Time Lambda 35429500 708590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19869e+03 1.23361e+04 1.92072e+01 6.84728e+01 -9.12652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50981e+04 -1.53919e+04 -1.26133e+05 3.13742e+04 -9.47585e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 4.11910e+00 1.97683e-04 DD step 35429999 load imb.: force 20.6% Step Time Lambda 35430000 708600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00365e+03 1.20885e+04 2.75787e+01 5.69305e+01 -9.13023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44832e+04 -1.51559e+04 -1.25765e+05 3.13317e+04 -9.44330e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 3.68658e+01 1.84482e-04 DD step 35430499 load imb.: force 19.8% Step Time Lambda 35430500 708610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93306e+03 1.23216e+04 2.49893e+01 6.77220e+01 -9.10183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48695e+04 -1.53340e+04 -1.25874e+05 3.18691e+04 -9.40053e+04 Temperature Pressure (bar) Constr. rmsd 3.04843e+02 -5.37801e+01 1.94616e-04 DD step 35430999 load imb.: force 16.8% Step Time Lambda 35431000 708620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23722e+03 1.22262e+04 3.46457e+01 7.46371e+01 -9.10473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47464e+04 -1.53437e+04 -1.25565e+05 3.12759e+04 -9.42888e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 4.81742e+01 1.94979e-04 DD step 35431499 load imb.: force 19.1% Step Time Lambda 35431500 708630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10216e+03 1.22448e+04 4.75391e+01 7.32047e+01 -9.06272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50045e+04 -1.52115e+04 -1.25375e+05 3.14790e+04 -9.38965e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 -2.04830e+01 2.06017e-04 DD step 35431999 load imb.: force 20.7% Step Time Lambda 35432000 708640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25823e+03 1.22664e+04 2.76161e+01 5.26859e+01 -9.14391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48355e+04 -1.53051e+04 -1.25975e+05 3.12370e+04 -9.47377e+04 Temperature Pressure (bar) Constr. rmsd 2.98797e+02 5.77486e+01 1.94752e-04 DD step 35432499 load imb.: force 21.2% Step Time Lambda 35432500 708650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04379e+03 1.22691e+04 3.67066e+01 6.02279e+01 -9.12529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46088e+04 -1.52610e+04 -1.25713e+05 3.12550e+04 -9.44579e+04 Temperature Pressure (bar) Constr. rmsd 2.98970e+02 -6.87108e+01 1.94077e-04 DD step 35432999 load imb.: force 19.5% Step Time Lambda 35433000 708660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23314e+03 1.22355e+04 3.72244e+01 6.68201e+01 -9.15558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44475e+04 -1.53549e+04 -1.25786e+05 3.12487e+04 -9.45368e+04 Temperature Pressure (bar) Constr. rmsd 2.98909e+02 -5.95049e+01 1.88623e-04 DD step 35433499 load imb.: force 19.5% Step Time Lambda 35433500 708670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18745e+03 1.23534e+04 3.78914e+01 6.26477e+01 -9.08898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53194e+04 -1.53858e+04 -1.25954e+05 3.10081e+04 -9.49455e+04 Temperature Pressure (bar) Constr. rmsd 2.96607e+02 -3.32046e+01 2.05619e-04 DD step 35433999 load imb.: force 21.3% Step Time Lambda 35434000 708680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26097e+03 1.24088e+04 3.89534e+01 7.77266e+01 -9.14797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50651e+04 -1.54617e+04 -1.26220e+05 3.15947e+04 -9.46255e+04 Temperature Pressure (bar) Constr. rmsd 3.02219e+02 2.51622e+01 1.98617e-04 DD step 35434499 load imb.: force 20.5% Step Time Lambda 35434500 708690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91194e+03 1.22020e+04 3.60468e+01 7.85603e+01 -9.08469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49228e+04 -1.51570e+04 -1.25698e+05 3.12958e+04 -9.44023e+04 Temperature Pressure (bar) Constr. rmsd 2.99360e+02 8.10238e+01 1.86872e-04 DD step 35434999 load imb.: force 20.4% Step Time Lambda 35435000 708700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03572e+03 1.21483e+04 2.82704e+01 7.88777e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46144e+04 -1.53062e+04 -1.25643e+05 3.13318e+04 -9.43116e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 -7.68969e+01 1.98213e-04 DD step 35435499 load imb.: force 19.5% Step Time Lambda 35435500 708710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15769e+03 1.21273e+04 3.87293e+01 6.10046e+01 -9.10190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50482e+04 -1.52888e+04 -1.25971e+05 3.08397e+04 -9.51315e+04 Temperature Pressure (bar) Constr. rmsd 2.94997e+02 4.71467e-01 1.90708e-04 DD step 35435999 load imb.: force 17.3% Step Time Lambda 35436000 708720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96916e+03 1.23421e+04 2.35675e+01 8.28911e+01 -9.18420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49403e+04 -1.53106e+04 -1.26675e+05 3.14675e+04 -9.52077e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 3.86033e+01 1.98744e-04 DD step 35436499 load imb.: force 19.2% Step Time Lambda 35436500 708730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04345e+03 1.22987e+04 2.67704e+01 6.35436e+01 -9.08788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49206e+04 -1.52655e+04 -1.25633e+05 3.16062e+04 -9.40263e+04 Temperature Pressure (bar) Constr. rmsd 3.02329e+02 -7.18655e+01 1.98445e-04 DD step 35436999 load imb.: force 18.2% Step Time Lambda 35437000 708740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93637e+03 1.22394e+04 4.91332e+01 6.74468e+01 -9.11304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48562e+04 -1.53214e+04 -1.26016e+05 3.11091e+04 -9.49066e+04 Temperature Pressure (bar) Constr. rmsd 2.97574e+02 -6.24328e+01 1.85891e-04 DD step 35437499 load imb.: force 17.9% Step Time Lambda 35437500 708750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01998e+03 1.22054e+04 2.51612e+01 5.95795e+01 -9.09150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48241e+04 -1.52259e+04 -1.25655e+05 3.13734e+04 -9.42814e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 2.28559e+01 1.98480e-04 DD step 35437999 load imb.: force 18.3% Step Time Lambda 35438000 708760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06226e+03 1.22091e+04 2.70371e+01 8.43221e+01 -9.10340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55161e+04 -1.52710e+04 -1.26438e+05 3.16878e+04 -9.47505e+04 Temperature Pressure (bar) Constr. rmsd 3.03109e+02 8.37249e+01 1.97991e-04 DD step 35438499 load imb.: force 18.9% Step Time Lambda 35438500 708770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09717e+03 1.21012e+04 2.93038e+01 6.67652e+01 -9.05283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43652e+04 -1.51526e+04 -1.24752e+05 3.16263e+04 -9.31254e+04 Temperature Pressure (bar) Constr. rmsd 3.02521e+02 -5.96637e+01 1.99640e-04 DD step 35438999 load imb.: force 22.1% Step Time Lambda 35439000 708780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08271e+03 1.24892e+04 2.46293e+01 5.37859e+01 -9.06639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52387e+04 -1.53303e+04 -1.25583e+05 3.12412e+04 -9.43414e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 8.33887e+01 1.90579e-04 DD step 35439499 load imb.: force 18.5% Step Time Lambda 35439500 708790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97596e+03 1.22738e+04 2.89550e+01 7.57649e+01 -9.13896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51188e+04 -1.52242e+04 -1.26378e+05 3.16917e+04 -9.46864e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 8.01934e+00 2.02080e-04 DD step 35439999 load imb.: force 18.8% Step Time Lambda 35440000 708800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22827e+03 1.23589e+04 1.65718e+01 7.46159e+01 -9.14191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46270e+04 -1.53879e+04 -1.25756e+05 3.15947e+04 -9.41609e+04 Temperature Pressure (bar) Constr. rmsd 3.02219e+02 -1.85148e+01 2.10182e-04 DD step 35440499 load imb.: force 17.7% Step Time Lambda 35440500 708810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02203e+03 1.21717e+04 3.65071e+01 6.72052e+01 -9.13814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49184e+04 -1.52635e+04 -1.26266e+05 3.13294e+04 -9.49364e+04 Temperature Pressure (bar) Constr. rmsd 2.99681e+02 1.85794e+01 1.91118e-04 DD step 35440999 load imb.: force 21.7% Step Time Lambda 35441000 708820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08686e+03 1.20789e+04 3.67713e+01 6.16819e+01 -9.12353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48235e+04 -1.51955e+04 -1.25990e+05 3.13548e+04 -9.46353e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 9.43528e+01 2.04098e-04 DD step 35441499 load imb.: force 16.7% Step Time Lambda 35441500 708830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92302e+03 1.23220e+04 3.11698e+01 4.72033e+01 -9.13168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52282e+04 -1.53804e+04 -1.26602e+05 3.16455e+04 -9.49565e+04 Temperature Pressure (bar) Constr. rmsd 3.02705e+02 -4.27755e+00 1.99384e-04 DD step 35441999 load imb.: force 22.7% Step Time Lambda 35442000 708840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92149e+03 1.23306e+04 2.75223e+01 6.01980e+01 -9.11498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55470e+04 -1.52227e+04 -1.26580e+05 3.17785e+04 -9.48012e+04 Temperature Pressure (bar) Constr. rmsd 3.03977e+02 2.21994e+01 1.99633e-04 DD step 35442499 load imb.: force 19.0% Step Time Lambda 35442500 708850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94819e+03 1.22707e+04 2.69068e+01 5.57322e+01 -9.13013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46108e+04 -1.52214e+04 -1.25832e+05 3.12607e+04 -9.45712e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 -5.47167e+01 1.93530e-04 DD step 35442999 load imb.: force 18.4% Step Time Lambda 35443000 708860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05586e+03 1.22430e+04 2.35755e+01 3.94017e+01 -9.15666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50458e+04 -1.52886e+04 -1.26539e+05 3.14232e+04 -9.51159e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 -6.56310e+01 2.08283e-04 DD step 35443499 load imb.: force 21.9% Step Time Lambda 35443500 708870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91120e+03 1.23091e+04 2.48740e+01 5.83731e+01 -9.14083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46444e+04 -1.53469e+04 -1.26096e+05 3.16703e+04 -9.44258e+04 Temperature Pressure (bar) Constr. rmsd 3.02942e+02 -4.20190e+01 2.03736e-04 DD step 35443999 load imb.: force 21.1% Step Time Lambda 35444000 708880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11776e+03 1.23068e+04 3.35713e+01 7.54924e+01 -9.14027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48886e+04 -1.53235e+04 -1.26081e+05 3.14187e+04 -9.46625e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 6.72853e+01 2.00258e-04 DD step 35444499 load imb.: force 20.0% Step Time Lambda 35444500 708890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98103e+03 1.25643e+04 2.49007e+01 5.07264e+01 -9.10139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55535e+04 -1.54983e+04 -1.26445e+05 3.12209e+04 -9.52238e+04 Temperature Pressure (bar) Constr. rmsd 2.98643e+02 2.87779e+00 1.98139e-04 DD step 35444999 load imb.: force 21.2% Step Time Lambda 35445000 708900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19699e+03 1.21545e+04 2.13816e+01 5.39373e+01 -9.15407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46503e+04 -1.52471e+04 -1.26011e+05 3.10281e+04 -9.49832e+04 Temperature Pressure (bar) Constr. rmsd 2.96799e+02 2.90240e+01 1.96820e-04 DD step 35445499 load imb.: force 20.1% Step Time Lambda 35445500 708910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28526e+03 1.22939e+04 2.30407e+01 5.78798e+01 -9.09426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51500e+04 -1.53384e+04 -1.25771e+05 3.11262e+04 -9.46447e+04 Temperature Pressure (bar) Constr. rmsd 2.97738e+02 9.94732e+01 1.92703e-04 DD step 35445999 load imb.: force 20.9% Step Time Lambda 35446000 708920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13199e+03 1.23131e+04 2.07100e+01 5.73936e+01 -9.13150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50833e+04 -1.53672e+04 -1.26242e+05 3.12207e+04 -9.50216e+04 Temperature Pressure (bar) Constr. rmsd 2.98641e+02 -1.09282e+01 1.87259e-04 DD step 35446499 load imb.: force 20.4% Step Time Lambda 35446500 708930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06267e+03 1.22632e+04 3.39249e+01 5.69000e+01 -9.14918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49680e+04 -1.52331e+04 -1.26276e+05 3.18635e+04 -9.44128e+04 Temperature Pressure (bar) Constr. rmsd 3.04790e+02 4.25816e+01 2.08403e-04 DD step 35446999 load imb.: force 20.4% Step Time Lambda 35447000 708940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06503e+03 1.21754e+04 3.52203e+01 5.06419e+01 -9.13127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47466e+04 -1.52942e+04 -1.26027e+05 3.13949e+04 -9.46322e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 3.00497e+00 2.01981e-04 DD step 35447499 load imb.: force 17.3% Step Time Lambda 35447500 708950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95387e+03 1.24280e+04 3.36833e+01 6.71235e+01 -9.06573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48662e+04 -1.52972e+04 -1.25338e+05 3.15453e+04 -9.37928e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 -9.91727e+01 1.97172e-04 DD step 35447999 load imb.: force 19.6% Step Time Lambda 35448000 708960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04702e+03 1.24490e+04 2.71325e+01 4.21816e+01 -9.14080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51531e+04 -1.53577e+04 -1.26353e+05 3.14039e+04 -9.49494e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 -1.20939e-01 1.96507e-04 DD step 35448499 load imb.: force 20.9% Step Time Lambda 35448500 708970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33779e+03 1.21813e+04 2.85878e+01 7.52052e+01 -9.12882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49384e+04 -1.52105e+04 -1.25814e+05 3.17939e+04 -9.40203e+04 Temperature Pressure (bar) Constr. rmsd 3.04124e+02 8.28847e+01 2.05833e-04 DD step 35448999 load imb.: force 18.2% Step Time Lambda 35449000 708980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11044e+03 1.20952e+04 2.74026e+01 5.46263e+01 -9.04974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51523e+04 -1.51573e+04 -1.25519e+05 3.10180e+04 -9.45013e+04 Temperature Pressure (bar) Constr. rmsd 2.96702e+02 2.09659e+01 1.92306e-04 DD step 35449499 load imb.: force 21.2% Step Time Lambda 35449500 708990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00552e+03 1.23263e+04 3.90353e+01 4.51071e+01 -9.11362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49753e+04 -1.52942e+04 -1.25990e+05 3.11231e+04 -9.48667e+04 Temperature Pressure (bar) Constr. rmsd 2.97708e+02 -1.12170e+01 1.93802e-04 DD step 35449999 load imb.: force 19.4% Step Time Lambda 35450000 709000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99007e+03 1.23615e+04 1.94189e+01 7.51487e+01 -9.13164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48697e+04 -1.52719e+04 -1.26012e+05 3.12509e+04 -9.47610e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 -3.96198e+01 1.81823e-04 DD step 35450499 load imb.: force 19.8% Step Time Lambda 35450500 709010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21351e+03 1.21402e+04 3.21385e+01 6.27869e+01 -9.14034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46319e+04 -1.53343e+04 -1.25921e+05 3.14934e+04 -9.44276e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 5.41193e+01 1.90894e-04 DD step 35450999 load imb.: force 19.0% Step Time Lambda 35451000 709020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08166e+03 1.20348e+04 2.80122e+01 7.19331e+01 -9.11971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43511e+04 -1.51220e+04 -1.25454e+05 3.12562e+04 -9.41976e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 -2.31245e+01 1.99118e-04 DD step 35451499 load imb.: force 18.7% Step Time Lambda 35451500 709030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16721e+03 1.22581e+04 2.42241e+01 4.48549e+01 -9.11702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47201e+04 -1.52008e+04 -1.25597e+05 3.14237e+04 -9.41731e+04 Temperature Pressure (bar) Constr. rmsd 3.00583e+02 5.25848e+01 1.85135e-04 DD step 35451999 load imb.: force 17.3% Step Time Lambda 35452000 709040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00816e+03 1.23704e+04 2.32507e+01 7.44184e+01 -9.08898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49003e+04 -1.53316e+04 -1.25645e+05 3.12371e+04 -9.44083e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 -2.11003e+01 1.94875e-04 DD step 35452499 load imb.: force 19.2% Step Time Lambda 35452500 709050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04254e+03 1.22707e+04 1.66774e+01 5.02199e+01 -9.14801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49260e+04 -1.52125e+04 -1.26238e+05 3.11279e+04 -9.51106e+04 Temperature Pressure (bar) Constr. rmsd 2.97753e+02 -1.06210e+02 2.07511e-04 DD step 35452999 load imb.: force 17.8% Step Time Lambda 35453000 709060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16391e+03 1.24788e+04 1.58816e+01 4.14815e+01 -9.09418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50147e+04 -1.54037e+04 -1.25660e+05 3.11702e+04 -9.44899e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 -2.68425e+01 1.93656e-04 DD step 35453499 load imb.: force 18.4% Step Time Lambda 35453500 709070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03524e+03 1.24908e+04 2.29245e+01 7.76998e+01 -9.07021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47630e+04 -1.53713e+04 -1.25210e+05 3.12034e+04 -9.40064e+04 Temperature Pressure (bar) Constr. rmsd 2.98475e+02 -2.64188e+01 2.07651e-04 DD step 35453999 load imb.: force 16.9% Step Time Lambda 35454000 709080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10427e+03 1.22767e+04 2.85308e+01 6.72640e+01 -9.13778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50501e+04 -1.52646e+04 -1.26216e+05 3.12297e+04 -9.49861e+04 Temperature Pressure (bar) Constr. rmsd 2.98727e+02 2.89360e+00 1.86659e-04 DD step 35454499 load imb.: force 17.5% Step Time Lambda 35454500 709090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88377e+03 1.22520e+04 1.80815e+01 6.95740e+01 -9.09669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39412e+04 -1.50691e+04 -1.24754e+05 3.12776e+04 -9.34761e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 1.29828e+01 1.94785e-04 DD step 35454999 load imb.: force 20.4% Step Time Lambda 35455000 709100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09307e+03 1.23687e+04 2.10293e+01 5.77008e+01 -9.14881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42618e+04 -1.52670e+04 -1.25476e+05 3.14434e+04 -9.40330e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 2.79682e+01 2.02105e-04 DD step 35455499 load imb.: force 21.9% Step Time Lambda 35455500 709110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95121e+03 1.21927e+04 2.37523e+01 6.60686e+01 -9.06663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49924e+04 -1.51441e+04 -1.25569e+05 3.12460e+04 -9.43230e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 5.71136e+01 1.87069e-04 DD step 35455999 load imb.: force 17.8% Step Time Lambda 35456000 709120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95234e+03 1.23720e+04 2.32785e+01 5.19287e+01 -9.13290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50353e+04 -1.53229e+04 -1.26288e+05 3.14863e+04 -9.48014e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 4.07745e+01 1.93528e-04 DD step 35456499 load imb.: force 16.0% Step Time Lambda 35456500 709130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99543e+03 1.23731e+04 1.70368e+01 5.67344e+01 -9.17241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49142e+04 -1.52185e+04 -1.26415e+05 3.08763e+04 -9.55382e+04 Temperature Pressure (bar) Constr. rmsd 2.95347e+02 1.81876e+01 1.92210e-04 DD step 35456999 load imb.: force 17.7% Step Time Lambda 35457000 709140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14527e+03 1.22874e+04 2.84512e+01 7.39365e+01 -9.17531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50196e+04 -1.52242e+04 -1.26462e+05 3.16369e+04 -9.48249e+04 Temperature Pressure (bar) Constr. rmsd 3.02622e+02 -6.10763e+01 1.97941e-04 DD step 35457499 load imb.: force 21.9% Step Time Lambda 35457500 709150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10009e+03 1.21224e+04 2.53463e+01 7.48314e+01 -9.15521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44431e+04 -1.52453e+04 -1.25918e+05 3.15202e+04 -9.43977e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 -8.09376e+01 1.95151e-04 DD step 35457999 load imb.: force 19.8% Step Time Lambda 35458000 709160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10503e+03 1.23454e+04 3.07776e+01 8.09814e+01 -9.12989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46798e+04 -1.52511e+04 -1.25668e+05 3.08306e+04 -9.48370e+04 Temperature Pressure (bar) Constr. rmsd 2.94910e+02 3.45326e+01 1.93372e-04 DD step 35458499 load imb.: force 19.5% Step Time Lambda 35458500 709170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99254e+03 1.20622e+04 2.43058e+01 7.53891e+01 -9.09666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44461e+04 -1.51127e+04 -1.25371e+05 3.19664e+04 -9.34046e+04 Temperature Pressure (bar) Constr. rmsd 3.05774e+02 6.66025e+01 2.00331e-04 DD step 35458999 load imb.: force 19.4% Step Time Lambda 35459000 709180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13118e+03 1.22125e+04 3.37932e+01 4.32413e+01 -9.16801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46819e+04 -1.52423e+04 -1.26184e+05 3.11953e+04 -9.49883e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 -6.01375e+01 2.04590e-04 DD step 35459499 load imb.: force 21.8% Step Time Lambda 35459500 709190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06756e+03 1.23007e+04 4.74999e+01 5.57288e+01 -9.08973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53078e+04 -1.54862e+04 -1.26220e+05 3.12624e+04 -9.49573e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 -8.20402e+01 1.90117e-04 DD step 35459999 load imb.: force 17.5% Step Time Lambda 35460000 709200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14864e+03 1.22100e+04 3.19024e+01 5.54082e+01 -9.12969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45866e+04 -1.53691e+04 -1.25807e+05 3.10527e+04 -9.47540e+04 Temperature Pressure (bar) Constr. rmsd 2.97034e+02 6.44848e+01 2.02276e-04 DD step 35460499 load imb.: force 22.3% Step Time Lambda 35460500 709210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07130e+03 1.23226e+04 2.11757e+01 6.88415e+01 -9.10826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47025e+04 -1.52905e+04 -1.25592e+05 3.12940e+04 -9.42978e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 7.48803e+01 1.90664e-04 DD step 35460999 load imb.: force 18.2% Step Time Lambda 35461000 709220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92560e+03 1.23761e+04 3.89599e+01 8.17768e+01 -9.11292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52675e+04 -1.50613e+04 -1.26036e+05 3.15957e+04 -9.44398e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 6.83643e+01 2.07475e-04 DD step 35461499 load imb.: force 18.9% Step Time Lambda 35461500 709230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04537e+03 1.25323e+04 1.71091e+01 7.10154e+01 -9.10800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52926e+04 -1.51837e+04 -1.25890e+05 3.14213e+04 -9.44692e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 -7.23279e+01 1.90637e-04 DD step 35461999 load imb.: force 20.0% Step Time Lambda 35462000 709240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18672e+03 1.22241e+04 2.54270e+01 3.64942e+01 -9.13503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46894e+04 -1.52689e+04 -1.25836e+05 3.10987e+04 -9.47372e+04 Temperature Pressure (bar) Constr. rmsd 2.97474e+02 -9.62779e+01 1.94429e-04 DD step 35462499 load imb.: force 17.9% Step Time Lambda 35462500 709250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87483e+03 1.24036e+04 2.54579e+01 6.75499e+01 -9.07066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47999e+04 -1.53444e+04 -1.25479e+05 3.10299e+04 -9.44496e+04 Temperature Pressure (bar) Constr. rmsd 2.96816e+02 1.10759e+02 1.84783e-04 DD step 35462999 load imb.: force 18.0% Step Time Lambda 35463000 709260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90070e+03 1.22999e+04 2.66571e+01 4.39086e+01 -9.09924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43893e+04 -1.52988e+04 -1.25409e+05 3.11996e+04 -9.42097e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 -1.07295e+01 1.94136e-04 DD step 35463499 load imb.: force 19.6% Step Time Lambda 35463500 709270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03445e+03 1.21865e+04 3.01200e+01 5.55751e+01 -9.06131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46937e+04 -1.52364e+04 -1.25236e+05 3.15237e+04 -9.37127e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 6.27895e+01 2.04214e-04 DD step 35463999 load imb.: force 19.7% Step Time Lambda 35464000 709280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90492e+03 1.23340e+04 3.24544e+01 4.22506e+01 -9.05040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51205e+04 -1.52995e+04 -1.25610e+05 3.12453e+04 -9.43649e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 4.65507e+01 1.90979e-04 DD step 35464499 load imb.: force 18.4% Step Time Lambda 35464500 709290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07692e+03 1.24613e+04 3.26273e+01 6.38060e+01 -9.13530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44741e+04 -1.52606e+04 -1.25453e+05 3.19857e+04 -9.34674e+04 Temperature Pressure (bar) Constr. rmsd 3.05959e+02 -9.16335e+01 1.98977e-04 DD step 35464999 load imb.: force 17.5% Step Time Lambda 35465000 709300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23713e+03 1.24650e+04 1.66161e+01 5.56299e+01 -9.16310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51067e+04 -1.53766e+04 -1.26340e+05 3.13817e+04 -9.49582e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 -5.24926e+01 1.91751e-04 DD step 35465499 load imb.: force 17.9% Step Time Lambda 35465500 709310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87592e+03 1.25485e+04 4.03659e+01 3.83656e+01 -9.11977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53890e+04 -1.53940e+04 -1.26478e+05 3.12638e+04 -9.52138e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 -2.25246e+00 2.01911e-04 DD step 35465999 load imb.: force 17.4% Step Time Lambda 35466000 709320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07366e+03 1.22389e+04 3.35226e+01 5.98116e+01 -9.15990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45530e+04 -1.52399e+04 -1.25986e+05 3.12176e+04 -9.47684e+04 Temperature Pressure (bar) Constr. rmsd 2.98612e+02 1.16762e+01 1.89058e-04 DD step 35466499 load imb.: force 18.2% Step Time Lambda 35466500 709330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20420e+03 1.21010e+04 2.73891e+01 6.17085e+01 -9.12720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50089e+04 -1.52118e+04 -1.26098e+05 3.15574e+04 -9.45409e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 1.07456e+01 1.88999e-04 DD step 35466999 load imb.: force 16.7% Step Time Lambda 35467000 709340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88120e+03 1.22523e+04 3.16901e+01 4.67093e+01 -9.07288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45643e+04 -1.51208e+04 -1.25202e+05 3.13192e+04 -9.38829e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 -3.47755e+01 1.96972e-04 DD step 35467499 load imb.: force 19.6% Step Time Lambda 35467500 709350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09893e+03 1.21961e+04 3.25591e+01 6.34656e+01 -9.11116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44113e+04 -1.51579e+04 -1.25290e+05 3.11183e+04 -9.41716e+04 Temperature Pressure (bar) Constr. rmsd 2.97661e+02 1.16862e+01 1.90165e-04 DD step 35467999 load imb.: force 18.4% Step Time Lambda 35468000 709360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99634e+03 1.23810e+04 1.22033e+01 7.83583e+01 -9.07040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51888e+04 -1.52757e+04 -1.25701e+05 3.12773e+04 -9.44233e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 -9.04184e+00 1.95421e-04 DD step 35468499 load imb.: force 16.4% Step Time Lambda 35468500 709370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32132e+03 1.21802e+04 3.10899e+01 6.46831e+01 -9.12598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47721e+04 -1.52686e+04 -1.25703e+05 3.13394e+04 -9.43638e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 -2.57931e+01 1.93773e-04 DD step 35468999 load imb.: force 21.8% Step Time Lambda 35469000 709380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23545e+03 1.23238e+04 2.13765e+01 4.79500e+01 -9.11344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46436e+04 -1.51763e+04 -1.25326e+05 3.15301e+04 -9.37957e+04 Temperature Pressure (bar) Constr. rmsd 3.01600e+02 6.62247e+01 1.95657e-04 DD step 35469499 load imb.: force 19.2% Step Time Lambda 35469500 709390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19417e+03 1.22774e+04 1.67849e+01 9.58582e+01 -9.13703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48090e+04 -1.52657e+04 -1.25861e+05 3.16485e+04 -9.42123e+04 Temperature Pressure (bar) Constr. rmsd 3.02733e+02 -2.85566e+01 2.00112e-04 DD step 35469999 load imb.: force 22.6% Step Time Lambda 35470000 709400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93547e+03 1.23066e+04 3.06275e+01 7.87133e+01 -9.08409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45493e+04 -1.51612e+04 -1.25200e+05 3.14063e+04 -9.37936e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 2.89808e+01 2.02131e-04 DD step 35470499 load imb.: force 19.1% Step Time Lambda 35470500 709410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00789e+03 1.21772e+04 2.37186e+01 6.98437e+01 -9.13379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50936e+04 -1.51935e+04 -1.26346e+05 3.15022e+04 -9.48443e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 9.07772e+01 2.00794e-04 DD step 35470999 load imb.: force 18.7% Step Time Lambda 35471000 709420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23412e+03 1.23491e+04 3.83104e+01 7.47724e+01 -9.10015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51614e+04 -1.53663e+04 -1.25833e+05 3.15377e+04 -9.42954e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 8.11740e+01 2.00343e-04 DD step 35471499 load imb.: force 18.5% Step Time Lambda 35471500 709430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03504e+03 1.22412e+04 3.90761e+01 8.47253e+01 -9.05642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43857e+04 -1.51554e+04 -1.24705e+05 3.18137e+04 -9.28915e+04 Temperature Pressure (bar) Constr. rmsd 3.04313e+02 -7.42488e+01 2.04655e-04 DD step 35471999 load imb.: force 21.4% Step Time Lambda 35472000 709440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94808e+03 1.22652e+04 2.62359e+01 6.06315e+01 -9.09160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51045e+04 -1.52609e+04 -1.25981e+05 3.15087e+04 -9.44726e+04 Temperature Pressure (bar) Constr. rmsd 3.01396e+02 1.06866e+01 1.99936e-04 DD step 35472499 load imb.: force 20.0% Step Time Lambda 35472500 709450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03428e+03 1.22082e+04 4.32276e+01 6.83966e+01 -9.11901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46358e+04 -1.53358e+04 -1.25808e+05 3.13969e+04 -9.44107e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 -2.78931e+01 1.82153e-04 DD step 35472999 load imb.: force 19.9% Step Time Lambda 35473000 709460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08408e+03 1.21812e+04 3.02740e+01 5.32683e+01 -9.06085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48216e+04 -1.53273e+04 -1.25409e+05 3.11428e+04 -9.42658e+04 Temperature Pressure (bar) Constr. rmsd 2.97896e+02 2.91900e+01 1.90740e-04 DD step 35473499 load imb.: force 18.6% Step Time Lambda 35473500 709470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38284e+03 1.23285e+04 4.41576e+01 8.40426e+01 -9.13750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49716e+04 -1.53655e+04 -1.25873e+05 3.10750e+04 -9.47976e+04 Temperature Pressure (bar) Constr. rmsd 2.97247e+02 2.61433e+01 1.97107e-04 DD step 35473999 load imb.: force 18.7% Step Time Lambda 35474000 709480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12881e+03 1.22636e+04 3.15519e+01 4.36306e+01 -9.05558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49332e+04 -1.53558e+04 -1.25377e+05 3.20686e+04 -9.33085e+04 Temperature Pressure (bar) Constr. rmsd 3.06752e+02 6.63957e+01 2.02503e-04 DD step 35474499 load imb.: force 17.4% Step Time Lambda 35474500 709490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14421e+03 1.20138e+04 2.56803e+01 7.99422e+01 -9.14107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44524e+04 -1.50884e+04 -1.25688e+05 3.13024e+04 -9.43854e+04 Temperature Pressure (bar) Constr. rmsd 2.99423e+02 4.48082e+01 1.82944e-04 DD step 35474999 load imb.: force 18.2% Step Time Lambda 35475000 709500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42603e+03 1.20390e+04 2.48135e+01 7.47971e+01 -9.15622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51330e+04 -1.54202e+04 -1.26551e+05 3.16014e+04 -9.49494e+04 Temperature Pressure (bar) Constr. rmsd 3.02283e+02 7.23697e+01 1.97563e-04 DD step 35475499 load imb.: force 19.1% Step Time Lambda 35475500 709510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98122e+03 1.21471e+04 2.82785e+01 4.91154e+01 -9.07944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43732e+04 -1.51265e+04 -1.25088e+05 3.11421e+04 -9.39463e+04 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 -1.58870e+01 2.00289e-04 DD step 35475999 load imb.: force 20.6% Step Time Lambda 35476000 709520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03653e+03 1.23056e+04 4.75273e+01 6.52495e+01 -9.12194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52788e+04 -1.52107e+04 -1.26254e+05 3.12730e+04 -9.49811e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 7.07462e+01 1.93918e-04 DD step 35476499 load imb.: force 20.8% Step Time Lambda 35476500 709530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89755e+03 1.20688e+04 4.35571e+01 5.08533e+01 -9.11857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50274e+04 -1.52604e+04 -1.26413e+05 3.09759e+04 -9.54369e+04 Temperature Pressure (bar) Constr. rmsd 2.96300e+02 4.13642e+01 1.95401e-04 DD step 35476999 load imb.: force 20.3% Step Time Lambda 35477000 709540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83384e+03 1.23004e+04 1.92204e+01 8.72135e+01 -9.12493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47227e+04 -1.50942e+04 -1.25825e+05 3.11722e+04 -9.46532e+04 Temperature Pressure (bar) Constr. rmsd 2.98177e+02 -8.24048e+01 2.10425e-04 DD step 35477499 load imb.: force 20.7% Step Time Lambda 35477500 709550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95854e+03 1.22949e+04 3.19257e+01 5.30213e+01 -9.12754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49885e+04 -1.52318e+04 -1.26157e+05 3.16413e+04 -9.45160e+04 Temperature Pressure (bar) Constr. rmsd 3.02665e+02 3.14685e+01 2.01833e-04 DD step 35477999 load imb.: force 17.6% Step Time Lambda 35478000 709560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99981e+03 1.23698e+04 2.27271e+01 5.64880e+01 -9.12278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50533e+04 -1.52000e+04 -1.26032e+05 3.15392e+04 -9.44930e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 -3.14585e+01 1.97519e-04 DD step 35478499 load imb.: force 19.1% Step Time Lambda 35478500 709570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07409e+03 1.23021e+04 3.34007e+01 5.45036e+01 -9.11056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52119e+04 -1.53456e+04 -1.26199e+05 3.17928e+04 -9.44062e+04 Temperature Pressure (bar) Constr. rmsd 3.04114e+02 8.79247e+00 1.96825e-04 DD step 35478999 load imb.: force 18.2% Step Time Lambda 35479000 709580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17540e+03 1.20529e+04 2.60581e+01 7.87127e+01 -9.12728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46516e+04 -1.52539e+04 -1.25845e+05 3.14875e+04 -9.43577e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 -4.48782e+01 2.00981e-04 DD step 35479499 load imb.: force 25.3% Step Time Lambda 35479500 709590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85091e+03 1.23004e+04 3.28501e+01 8.18301e+01 -9.08942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46022e+04 -1.51641e+04 -1.25395e+05 3.15478e+04 -9.38467e+04 Temperature Pressure (bar) Constr. rmsd 3.01770e+02 -7.68554e+01 2.02603e-04 DD step 35479999 load imb.: force 22.0% Step Time Lambda 35480000 709600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98166e+03 1.21979e+04 2.42335e+01 6.75518e+01 -9.10861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53244e+04 -1.51842e+04 -1.26323e+05 3.15337e+04 -9.47896e+04 Temperature Pressure (bar) Constr. rmsd 3.01635e+02 9.55109e+00 1.93887e-04 DD step 35480499 load imb.: force 18.6% Step Time Lambda 35480500 709610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09463e+03 1.20960e+04 4.36874e+01 8.89027e+01 -9.12340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46698e+04 -1.53335e+04 -1.25914e+05 3.13892e+04 -9.45249e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 4.12181e+01 2.01260e-04 DD step 35480999 load imb.: force 16.8% Step Time Lambda 35481000 709620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12356e+03 1.22214e+04 3.66020e+01 6.79335e+01 -9.15592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52031e+04 -1.53146e+04 -1.26627e+05 3.13332e+04 -9.52942e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 -7.37027e+01 1.92434e-04 DD step 35481499 load imb.: force 20.0% Step Time Lambda 35481500 709630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82489e+03 1.21169e+04 3.33538e+01 5.82857e+01 -9.13521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44040e+04 -1.51474e+04 -1.25870e+05 3.14175e+04 -9.44525e+04 Temperature Pressure (bar) Constr. rmsd 3.00523e+02 -2.33955e+01 2.02301e-04 DD step 35481999 load imb.: force 17.5% Step Time Lambda 35482000 709640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98101e+03 1.20908e+04 1.89497e+01 7.81056e+01 -9.13951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42883e+04 -1.50784e+04 -1.25593e+05 3.11971e+04 -9.43959e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 -4.69326e+00 1.91300e-04 DD step 35482499 load imb.: force 17.5% Step Time Lambda 35482500 709650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16054e+03 1.20589e+04 3.01417e+01 6.96046e+01 -9.15828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46158e+04 -1.51958e+04 -1.26075e+05 3.14362e+04 -9.46391e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 4.38834e+01 1.99208e-04 DD step 35482999 load imb.: force 17.3% Step Time Lambda 35483000 709660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01247e+03 1.20965e+04 2.96920e+01 6.67363e+01 -9.10656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39488e+04 -1.51377e+04 -1.24947e+05 3.11275e+04 -9.38193e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 -4.62417e+01 1.93359e-04 DD step 35483499 load imb.: force 19.4% Step Time Lambda 35483500 709670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05235e+03 1.22342e+04 4.55745e+01 6.46819e+01 -9.08003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47213e+04 -1.52448e+04 -1.25370e+05 3.17149e+04 -9.36546e+04 Temperature Pressure (bar) Constr. rmsd 3.03369e+02 -4.79319e+01 1.97536e-04 DD step 35483999 load imb.: force 20.2% Step Time Lambda 35484000 709680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86969e+03 1.21833e+04 2.88438e+01 6.69141e+01 -9.07831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46518e+04 -1.51224e+04 -1.25409e+05 3.15832e+04 -9.38254e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 1.97966e+01 1.99403e-04 DD step 35484499 load imb.: force 20.4% Step Time Lambda 35484500 709690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22463e+03 1.21891e+04 3.17499e+01 7.40895e+01 -9.09582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47991e+04 -1.53384e+04 -1.25576e+05 3.17241e+04 -9.38520e+04 Temperature Pressure (bar) Constr. rmsd 3.03456e+02 1.14360e+02 1.94005e-04 DD step 35484999 load imb.: force 17.3% Step Time Lambda 35485000 709700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18440e+03 1.21790e+04 3.50625e+01 5.45127e+01 -9.13433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42767e+04 -1.51771e+04 -1.25344e+05 3.16402e+04 -9.37040e+04 Temperature Pressure (bar) Constr. rmsd 3.02654e+02 -1.38919e+01 1.99245e-04 DD step 35485499 load imb.: force 19.8% Step Time Lambda 35485500 709710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12159e+03 1.22285e+04 4.63509e+01 5.61919e+01 -9.17609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42734e+04 -1.52617e+04 -1.25843e+05 3.10126e+04 -9.48307e+04 Temperature Pressure (bar) Constr. rmsd 2.96651e+02 -1.64898e+02 1.86425e-04 DD step 35485999 load imb.: force 20.0% Step Time Lambda 35486000 709720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09613e+03 1.22282e+04 3.50924e+01 4.77964e+01 -9.12437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46720e+04 -1.51999e+04 -1.25708e+05 3.13366e+04 -9.43718e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 -3.20756e+01 2.00662e-04 DD step 35486499 load imb.: force 21.7% Step Time Lambda 35486500 709730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95402e+03 1.23121e+04 2.73586e+01 5.27196e+01 -9.15698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41100e+04 -1.52023e+04 -1.25536e+05 3.11571e+04 -9.43789e+04 Temperature Pressure (bar) Constr. rmsd 2.98033e+02 1.21090e+02 1.93081e-04 DD step 35486999 load imb.: force 19.7% Step Time Lambda 35487000 709740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93964e+03 1.20655e+04 3.56468e+01 6.70412e+01 -9.12426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42317e+04 -1.52020e+04 -1.25569e+05 3.12311e+04 -9.43374e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -5.86027e+01 1.97662e-04 DD step 35487499 load imb.: force 18.4% Step Time Lambda 35487500 709750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08850e+03 1.21292e+04 3.02664e+01 5.36836e+01 -9.14022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43740e+04 -1.52646e+04 -1.25739e+05 3.12069e+04 -9.45323e+04 Temperature Pressure (bar) Constr. rmsd 2.98510e+02 -6.66405e+01 1.90872e-04 DD step 35487999 load imb.: force 21.0% Step Time Lambda 35488000 709760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97293e+03 1.21273e+04 3.12869e+01 5.18366e+01 -9.10089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47871e+04 -1.52300e+04 -1.25843e+05 3.14681e+04 -9.43745e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 3.48012e+01 2.04551e-04 DD step 35488499 load imb.: force 17.9% Step Time Lambda 35488500 709770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12567e+03 1.22411e+04 3.72846e+01 5.28542e+01 -9.13111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50362e+04 -1.53595e+04 -1.26250e+05 3.12804e+04 -9.49695e+04 Temperature Pressure (bar) Constr. rmsd 2.99212e+02 -2.83491e+01 2.10639e-04 DD step 35488999 load imb.: force 18.4% Step Time Lambda 35489000 709780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11374e+03 1.23132e+04 4.02914e+01 6.67563e+01 -9.08255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47416e+04 -1.53549e+04 -1.25388e+05 3.11803e+04 -9.42077e+04 Temperature Pressure (bar) Constr. rmsd 2.98255e+02 2.00218e+01 1.94828e-04 DD step 35489499 load imb.: force 17.7% Step Time Lambda 35489500 709790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11209e+03 1.22929e+04 2.77691e+01 5.68893e+01 -9.12413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47818e+04 -1.52784e+04 -1.25812e+05 3.20506e+04 -9.37612e+04 Temperature Pressure (bar) Constr. rmsd 3.06580e+02 2.07388e+01 1.96995e-04 DD step 35489999 load imb.: force 19.2% Step Time Lambda 35490000 709800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00539e+03 1.24461e+04 4.26513e+01 4.67206e+01 -9.14158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54168e+04 -1.53450e+04 -1.26637e+05 3.09270e+04 -9.57097e+04 Temperature Pressure (bar) Constr. rmsd 2.95832e+02 3.39396e+00 1.95454e-04 DD step 35490499 load imb.: force 21.2% Step Time Lambda 35490500 709810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17702e+03 1.22500e+04 3.36112e+01 5.08198e+01 -9.09791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51214e+04 -1.53436e+04 -1.25933e+05 3.14766e+04 -9.44560e+04 Temperature Pressure (bar) Constr. rmsd 3.01089e+02 2.02459e+01 2.01119e-04 DD step 35490999 load imb.: force 17.2% Step Time Lambda 35491000 709820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85192e+03 1.24145e+04 3.14838e+01 5.29099e+01 -9.17922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51305e+04 -1.52911e+04 -1.26863e+05 3.17069e+04 -9.51561e+04 Temperature Pressure (bar) Constr. rmsd 3.03292e+02 3.34549e+00 2.03028e-04 DD step 35491499 load imb.: force 18.4% Step Time Lambda 35491500 709830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93513e+03 1.23698e+04 3.21274e+01 7.70764e+01 -9.12314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47693e+04 -1.52143e+04 -1.25801e+05 3.15708e+04 -9.42301e+04 Temperature Pressure (bar) Constr. rmsd 3.01990e+02 -3.22504e+00 2.21899e-04 DD step 35491999 load imb.: force 17.4% Step Time Lambda 35492000 709840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99969e+03 1.21476e+04 5.54560e+01 5.71152e+01 -9.11421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45088e+04 -1.51582e+04 -1.25549e+05 3.12863e+04 -9.42629e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 -7.65229e+01 1.87306e-04 DD step 35492499 load imb.: force 19.0% Step Time Lambda 35492500 709850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95889e+03 1.22090e+04 2.39502e+01 7.77487e+01 -9.11007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47295e+04 -1.52337e+04 -1.25794e+05 3.16371e+04 -9.41572e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 5.18402e+01 1.96228e-04 DD step 35492999 load imb.: force 16.9% Step Time Lambda 35493000 709860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84494e+03 1.21740e+04 2.78567e+01 7.12879e+01 -9.08337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44008e+04 -1.52084e+04 -1.25325e+05 3.18804e+04 -9.34444e+04 Temperature Pressure (bar) Constr. rmsd 3.04952e+02 -2.42778e+01 1.97853e-04 DD step 35493499 load imb.: force 19.8% Step Time Lambda 35493500 709870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09108e+03 1.22530e+04 3.22440e+01 7.32154e+01 -9.03222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51892e+04 -1.53359e+04 -1.25398e+05 3.13179e+04 -9.40797e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 1.07034e+02 1.91704e-04 DD step 35493999 load imb.: force 21.5% Step Time Lambda 35494000 709880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13520e+03 1.23242e+04 5.78362e+01 8.45641e+01 -9.15317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45017e+04 -1.54219e+04 -1.25854e+05 3.12264e+04 -9.46272e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 -2.19282e+00 2.00803e-04 DD step 35494499 load imb.: force 19.1% Step Time Lambda 35494500 709890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87071e+03 1.22081e+04 2.77198e+01 5.60500e+01 -9.10228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50202e+04 -1.51016e+04 -1.25982e+05 3.09967e+04 -9.49852e+04 Temperature Pressure (bar) Constr. rmsd 2.96499e+02 1.86911e+00 1.92691e-04 DD step 35494999 load imb.: force 21.5% Step Time Lambda 35495000 709900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03017e+03 1.21193e+04 1.42237e+01 5.77300e+01 -9.06819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48483e+04 -1.50955e+04 -1.25404e+05 3.12580e+04 -9.41463e+04 Temperature Pressure (bar) Constr. rmsd 2.98998e+02 -1.96308e+00 1.86371e-04 DD step 35495499 load imb.: force 20.3% Step Time Lambda 35495500 709910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82013e+03 1.23968e+04 4.26828e+01 5.77831e+01 -9.11366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51916e+04 -1.52291e+04 -1.26240e+05 3.15911e+04 -9.46489e+04 Temperature Pressure (bar) Constr. rmsd 3.02184e+02 8.62718e+01 1.94401e-04 DD step 35495999 load imb.: force 20.0% Step Time Lambda 35496000 709920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02757e+03 1.23709e+04 2.54140e+01 7.57598e+01 -9.11874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44681e+04 -1.52921e+04 -1.25448e+05 3.08565e+04 -9.45914e+04 Temperature Pressure (bar) Constr. rmsd 2.95158e+02 -9.55611e+01 1.86731e-04 DD step 35496499 load imb.: force 21.5% Step Time Lambda 35496500 709930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15725e+03 1.23110e+04 4.45261e+01 6.12821e+01 -9.11588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51901e+04 -1.54417e+04 -1.26216e+05 3.14780e+04 -9.47385e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 2.55880e+01 1.89468e-04 DD step 35496999 load imb.: force 21.0% Step Time Lambda 35497000 709940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23211e+03 1.22871e+04 3.46504e+01 7.91999e+01 -9.13509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50433e+04 -1.53509e+04 -1.26112e+05 3.15218e+04 -9.45903e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 -7.31946e+01 2.04594e-04 DD step 35497499 load imb.: force 21.4% Step Time Lambda 35497500 709950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10012e+03 1.22792e+04 3.32309e+01 6.31802e+01 -9.14321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51209e+04 -1.51989e+04 -1.26276e+05 3.13857e+04 -9.48905e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 -1.61646e+01 1.91118e-04 DD step 35497999 load imb.: force 19.2% Step Time Lambda 35498000 709960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12508e+03 1.23135e+04 1.92589e+01 5.85213e+01 -9.11585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49536e+04 -1.53169e+04 -1.25913e+05 3.11862e+04 -9.47265e+04 Temperature Pressure (bar) Constr. rmsd 2.98311e+02 1.84035e+00 1.99042e-04 DD step 35498499 load imb.: force 21.0% Step Time Lambda 35498500 709970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11026e+03 1.23386e+04 3.02091e+01 5.30943e+01 -9.13139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49732e+04 -1.53036e+04 -1.26059e+05 3.13659e+04 -9.46927e+04 Temperature Pressure (bar) Constr. rmsd 3.00030e+02 1.28951e+01 1.92487e-04 DD step 35498999 load imb.: force 20.3% Step Time Lambda 35499000 709980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16686e+03 1.21561e+04 2.88122e+01 6.87603e+01 -9.13705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50471e+04 -1.52524e+04 -1.26249e+05 3.11651e+04 -9.50844e+04 Temperature Pressure (bar) Constr. rmsd 2.98109e+02 6.72243e+00 1.93438e-04 DD step 35499499 load imb.: force 19.8% Step Time Lambda 35499500 709990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09319e+03 1.22009e+04 2.46536e+01 7.05321e+01 -9.13752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50942e+04 -1.52941e+04 -1.26374e+05 3.17312e+04 -9.46431e+04 Temperature Pressure (bar) Constr. rmsd 3.03524e+02 -1.52026e+01 2.08110e-04 DD step 35499999 load imb.: force 18.1% Step Time Lambda 35500000 710000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10030e+03 1.22292e+04 3.19900e+01 7.78019e+01 -9.13465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52581e+04 -1.53529e+04 -1.26518e+05 3.16154e+04 -9.49027e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 -3.61464e+00 1.98269e-04 DD step 35500499 load imb.: force 19.2% Step Time Lambda 35500500 710010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01624e+03 1.20875e+04 3.16766e+01 5.18038e+01 -9.09519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46737e+04 -1.52252e+04 -1.25664e+05 3.15764e+04 -9.40872e+04 Temperature Pressure (bar) Constr. rmsd 3.02043e+02 2.21129e+01 1.92625e-04 DD step 35500999 load imb.: force 17.8% Step Time Lambda 35501000 710020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89864e+03 1.23642e+04 3.36941e+01 6.52296e+01 -9.13130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49579e+04 -1.52026e+04 -1.26112e+05 3.11768e+04 -9.49349e+04 Temperature Pressure (bar) Constr. rmsd 2.98221e+02 1.68908e+01 1.94695e-04 DD step 35501499 load imb.: force 24.5% Step Time Lambda 35501500 710030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03497e+03 1.23312e+04 2.83092e+01 6.84042e+01 -9.10215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49017e+04 -1.52698e+04 -1.25730e+05 3.18835e+04 -9.38466e+04 Temperature Pressure (bar) Constr. rmsd 3.04981e+02 3.25557e+01 1.97256e-04 DD step 35501999 load imb.: force 17.9% Step Time Lambda 35502000 710040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04390e+03 1.23685e+04 3.04953e+01 6.16611e+01 -9.10736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43635e+04 -1.53207e+04 -1.25253e+05 3.10674e+04 -9.41859e+04 Temperature Pressure (bar) Constr. rmsd 2.97175e+02 3.61866e+00 1.85591e-04 DD step 35502499 load imb.: force 18.4% Step Time Lambda 35502500 710050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00375e+03 1.24445e+04 3.62551e+01 5.23417e+01 -9.12735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52039e+04 -1.53364e+04 -1.26277e+05 3.12287e+04 -9.50483e+04 Temperature Pressure (bar) Constr. rmsd 2.98718e+02 6.41333e+01 2.01947e-04 DD step 35502999 load imb.: force 18.5% Step Time Lambda 35503000 710060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18864e+03 1.21998e+04 2.97673e+01 5.38650e+01 -9.11871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49578e+04 -1.53686e+04 -1.26041e+05 3.12831e+04 -9.47583e+04 Temperature Pressure (bar) Constr. rmsd 2.99238e+02 -5.12150e-01 1.92957e-04 DD step 35503499 load imb.: force 24.0% Step Time Lambda 35503500 710070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05951e+03 1.24608e+04 3.46653e+01 5.08772e+01 -9.07253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52833e+04 -1.54066e+04 -1.25809e+05 3.13447e+04 -9.44646e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 5.56003e+01 2.00302e-04 DD step 35503999 load imb.: force 19.6% Step Time Lambda 35504000 710080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13789e+03 1.21906e+04 2.84885e+01 6.14891e+01 -9.11034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47847e+04 -1.53144e+04 -1.25784e+05 3.15736e+04 -9.42105e+04 Temperature Pressure (bar) Constr. rmsd 3.02017e+02 1.05865e+02 1.92504e-04 DD step 35504499 load imb.: force 18.8% Step Time Lambda 35504500 710090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86156e+03 1.24658e+04 3.09780e+01 6.33198e+01 -9.11346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51269e+04 -1.52451e+04 -1.26085e+05 3.16795e+04 -9.44054e+04 Temperature Pressure (bar) Constr. rmsd 3.03030e+02 5.51492e+01 2.11337e-04 DD step 35504999 load imb.: force 21.3% Step Time Lambda 35505000 710100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08986e+03 1.24062e+04 1.99718e+01 6.65247e+01 -9.08663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55753e+04 -1.52658e+04 -1.26125e+05 3.17184e+04 -9.44064e+04 Temperature Pressure (bar) Constr. rmsd 3.03402e+02 7.24155e+01 1.92247e-04 DD step 35505499 load imb.: force 18.9% Step Time Lambda 35505500 710110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10196e+03 1.23215e+04 2.06527e+01 5.77591e+01 -9.10520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50201e+04 -1.54124e+04 -1.25983e+05 3.21709e+04 -9.38118e+04 Temperature Pressure (bar) Constr. rmsd 3.07730e+02 2.52553e+01 2.10262e-04 DD step 35505999 load imb.: force 18.9% Step Time Lambda 35506000 710120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23388e+03 1.24917e+04 3.74451e+01 4.96884e+01 -9.11355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50319e+04 -1.54665e+04 -1.25821e+05 3.11901e+04 -9.46311e+04 Temperature Pressure (bar) Constr. rmsd 2.98349e+02 -5.86399e+00 1.95068e-04 DD step 35506499 load imb.: force 17.9% Step Time Lambda 35506500 710130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96104e+03 1.21981e+04 2.85917e+01 5.80089e+01 -9.05832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48415e+04 -1.51841e+04 -1.25363e+05 3.09907e+04 -9.43724e+04 Temperature Pressure (bar) Constr. rmsd 2.96441e+02 6.98051e+01 1.93256e-04 DD step 35506999 load imb.: force 18.6% Step Time Lambda 35507000 710140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14676e+03 1.22972e+04 4.87061e+01 5.88734e+01 -9.11750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51025e+04 -1.53490e+04 -1.26075e+05 3.12002e+04 -9.48748e+04 Temperature Pressure (bar) Constr. rmsd 2.98445e+02 -6.61334e+01 1.93982e-04 DD step 35507499 load imb.: force 20.4% Step Time Lambda 35507500 710150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22492e+03 1.25018e+04 3.76768e+01 8.88352e+01 -9.16733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55217e+04 -1.54264e+04 -1.26768e+05 3.13421e+04 -9.54262e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 3.54461e+01 1.90910e-04 DD step 35507999 load imb.: force 21.7% Step Time Lambda 35508000 710160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95633e+03 1.22596e+04 2.36468e+01 6.79305e+01 -9.10962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47689e+04 -1.52293e+04 -1.25787e+05 3.15434e+04 -9.42436e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 3.63907e+01 1.97327e-04 DD step 35508499 load imb.: force 21.0% Step Time Lambda 35508500 710170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96686e+03 1.23609e+04 3.80896e+01 6.54941e+01 -9.15025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50090e+04 -1.53727e+04 -1.26453e+05 3.11512e+04 -9.53017e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 -3.50570e+01 1.99980e-04 DD step 35508999 load imb.: force 18.7% Step Time Lambda 35509000 710180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08619e+03 1.22560e+04 1.32765e+01 6.06827e+01 -9.14610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51547e+04 -1.53288e+04 -1.26528e+05 3.09042e+04 -9.56240e+04 Temperature Pressure (bar) Constr. rmsd 2.95614e+02 1.20679e+01 1.94070e-04 DD step 35509499 load imb.: force 21.9% Step Time Lambda 35509500 710190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12998e+03 1.24683e+04 3.13799e+01 5.91053e+01 -9.11334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52755e+04 -1.52591e+04 -1.25979e+05 3.12470e+04 -9.47322e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 1.08913e+02 1.96042e-04 DD step 35509999 load imb.: force 22.3% Step Time Lambda 35510000 710200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05503e+03 1.21784e+04 2.17815e+01 6.35454e+01 -9.10690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47683e+04 -1.53497e+04 -1.25868e+05 3.08540e+04 -9.50143e+04 Temperature Pressure (bar) Constr. rmsd 2.95133e+02 -2.08558e+01 1.94656e-04 DD step 35510499 load imb.: force 15.5% Step Time Lambda 35510500 710210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12567e+03 1.23504e+04 2.09080e+01 4.78151e+01 -9.11646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45598e+04 -1.51449e+04 -1.25325e+05 3.13865e+04 -9.39381e+04 Temperature Pressure (bar) Constr. rmsd 3.00227e+02 3.78563e+01 1.92993e-04 DD step 35510999 load imb.: force 18.4% Step Time Lambda 35511000 710220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02247e+03 1.22952e+04 3.29024e+01 6.54849e+01 -9.03125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51614e+04 -1.53242e+04 -1.25382e+05 3.18631e+04 -9.35190e+04 Temperature Pressure (bar) Constr. rmsd 3.04786e+02 3.06139e+01 2.11706e-04 DD step 35511499 load imb.: force 20.4% Step Time Lambda 35511500 710230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15605e+03 1.21627e+04 3.33048e+01 5.07956e+01 -9.19976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47097e+04 -1.51945e+04 -1.26499e+05 3.10000e+04 -9.54990e+04 Temperature Pressure (bar) Constr. rmsd 2.96530e+02 8.91980e+00 1.93584e-04 DD step 35511999 load imb.: force 18.6% Step Time Lambda 35512000 710240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98389e+03 1.21086e+04 4.93378e+01 6.35259e+01 -9.10791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42639e+04 -1.51538e+04 -1.25291e+05 3.11728e+04 -9.41187e+04 Temperature Pressure (bar) Constr. rmsd 2.98183e+02 -6.66658e+01 1.95926e-04 DD step 35512499 load imb.: force 17.7% Step Time Lambda 35512500 710250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09177e+03 1.21758e+04 2.63566e+01 6.52680e+01 -9.12454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44860e+04 -1.51467e+04 -1.25519e+05 3.09871e+04 -9.45319e+04 Temperature Pressure (bar) Constr. rmsd 2.96407e+02 -2.41654e+01 1.90762e-04 DD step 35512999 load imb.: force 19.4% Step Time Lambda 35513000 710260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13644e+03 1.23252e+04 2.26933e+01 4.52797e+01 -9.14655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49656e+04 -1.54719e+04 -1.26373e+05 3.15280e+04 -9.48454e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 2.43544e+00 1.95645e-04 DD step 35513499 load imb.: force 21.9% Step Time Lambda 35513500 710270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28849e+03 1.23157e+04 1.78310e+01 7.37960e+01 -9.12300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51580e+04 -1.54087e+04 -1.26101e+05 3.15836e+04 -9.45173e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 -1.85156e+01 1.92355e-04 DD step 35513999 load imb.: force 22.0% Step Time Lambda 35514000 710280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11675e+03 1.21638e+04 3.03637e+01 6.14673e+01 -9.11152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45481e+04 -1.52740e+04 -1.25565e+05 3.12911e+04 -9.42738e+04 Temperature Pressure (bar) Constr. rmsd 2.99314e+02 3.06702e+01 1.86235e-04 DD step 35514499 load imb.: force 20.3% Step Time Lambda 35514500 710290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18671e+03 1.23027e+04 2.98351e+01 5.57271e+01 -9.12083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52059e+04 -1.54470e+04 -1.26286e+05 3.16492e+04 -9.46370e+04 Temperature Pressure (bar) Constr. rmsd 3.02740e+02 -4.30163e+01 1.94985e-04 DD step 35514999 load imb.: force 18.8% Step Time Lambda 35515000 710300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02867e+03 1.20377e+04 3.50077e+01 4.98422e+01 -9.08978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39653e+04 -1.50865e+04 -1.24798e+05 3.11949e+04 -9.36034e+04 Temperature Pressure (bar) Constr. rmsd 2.98395e+02 -7.82660e+01 1.86836e-04 DD step 35515499 load imb.: force 20.6% Step Time Lambda 35515500 710310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05482e+03 1.23626e+04 3.10852e+01 7.41179e+01 -9.10240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44964e+04 -1.52907e+04 -1.25288e+05 3.16100e+04 -9.36785e+04 Temperature Pressure (bar) Constr. rmsd 3.02365e+02 -6.98263e+01 2.06615e-04 DD step 35515999 load imb.: force 18.7% Step Time Lambda 35516000 710320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25607e+03 1.22879e+04 3.08849e+01 5.45596e+01 -9.06812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49180e+04 -1.53036e+04 -1.25273e+05 3.12376e+04 -9.40358e+04 Temperature Pressure (bar) Constr. rmsd 2.98803e+02 -3.92176e+00 2.06480e-04 DD step 35516499 load imb.: force 17.6% Step Time Lambda 35516500 710330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17707e+03 1.21112e+04 5.35309e+01 6.62304e+01 -9.12584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40714e+04 -1.51555e+04 -1.25077e+05 3.13855e+04 -9.36917e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 4.33186e+01 1.94594e-04 DD step 35516999 load imb.: force 17.8% Step Time Lambda 35517000 710340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92642e+03 1.22724e+04 3.05072e+01 7.67102e+01 -9.07257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47264e+04 -1.52376e+04 -1.25384e+05 3.12691e+04 -9.41145e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 1.64896e+01 2.01553e-04 DD step 35517499 load imb.: force 21.5% Step Time Lambda 35517500 710350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07487e+03 1.22756e+04 3.36017e+01 4.60036e+01 -9.09539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51610e+04 -1.53164e+04 -1.26001e+05 3.15295e+04 -9.44717e+04 Temperature Pressure (bar) Constr. rmsd 3.01595e+02 3.50986e+01 2.01965e-04 DD step 35517999 load imb.: force 20.7% Step Time Lambda 35518000 710360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10108e+03 1.22765e+04 2.39484e+01 7.87757e+01 -9.06591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53256e+04 -1.52834e+04 -1.25788e+05 3.12133e+04 -9.45746e+04 Temperature Pressure (bar) Constr. rmsd 2.98570e+02 -5.75485e+00 2.07134e-04 DD step 35518499 load imb.: force 19.9% Step Time Lambda 35518500 710370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94493e+03 1.26487e+04 2.93064e+01 6.53253e+01 -9.10361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52477e+04 -1.53441e+04 -1.25940e+05 3.11860e+04 -9.47537e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 -5.35001e-01 1.97419e-04 DD step 35518999 load imb.: force 16.2% Step Time Lambda 35519000 710380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03784e+03 1.21480e+04 4.20211e+01 5.24623e+01 -9.13885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43342e+04 -1.51148e+04 -1.25557e+05 3.11631e+04 -9.43942e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 8.96096e+00 1.94066e-04 DD step 35519499 load imb.: force 16.9% Step Time Lambda 35519500 710390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10068e+03 1.21367e+04 3.23518e+01 6.76202e+01 -9.10172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52567e+04 -1.52606e+04 -1.26197e+05 3.13624e+04 -9.48347e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 1.07044e+02 2.02823e-04 DD step 35519999 load imb.: force 19.6% Step Time Lambda 35520000 710400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19452e+03 1.22640e+04 4.15406e+01 5.93839e+01 -9.13898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45289e+04 -1.51343e+04 -1.25494e+05 3.13616e+04 -9.41321e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 8.68242e+01 1.93036e-04 DD step 35520499 load imb.: force 17.8% Step Time Lambda 35520500 710410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31609e+03 1.18952e+04 2.96856e+01 6.18125e+01 -9.06640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41733e+04 -1.51995e+04 -1.24734e+05 3.13385e+04 -9.33955e+04 Temperature Pressure (bar) Constr. rmsd 2.99768e+02 5.75411e+01 1.93669e-04 DD step 35520999 load imb.: force 20.2% Step Time Lambda 35521000 710420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15744e+03 1.23847e+04 2.36477e+01 5.83866e+01 -9.15239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43124e+04 -1.53297e+04 -1.25542e+05 3.13420e+04 -9.42000e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 -1.12578e+01 1.90781e-04 DD step 35521499 load imb.: force 18.6% Step Time Lambda 35521500 710430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05087e+03 1.23975e+04 3.78390e+01 6.52070e+01 -9.07700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56405e+04 -1.53937e+04 -1.26253e+05 3.19512e+04 -9.43015e+04 Temperature Pressure (bar) Constr. rmsd 3.05629e+02 4.16853e+01 2.07412e-04 DD step 35521999 load imb.: force 18.7% Step Time Lambda 35522000 710440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22968e+03 1.22413e+04 4.65196e+01 6.46899e+01 -9.11785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51659e+04 -1.53332e+04 -1.26095e+05 3.10881e+04 -9.50073e+04 Temperature Pressure (bar) Constr. rmsd 2.97372e+02 -3.44551e+00 1.95978e-04 DD step 35522499 load imb.: force 18.6% Step Time Lambda 35522500 710450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06246e+03 1.23123e+04 3.03023e+01 6.86260e+01 -9.12145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55083e+04 -1.55030e+04 -1.26752e+05 3.13084e+04 -9.54437e+04 Temperature Pressure (bar) Constr. rmsd 2.99480e+02 -1.64049e+01 1.94734e-04 DD step 35522999 load imb.: force 21.2% Step Time Lambda 35523000 710460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15697e+03 1.21471e+04 3.19865e+01 4.68353e+01 -9.15881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42822e+04 -1.53240e+04 -1.25811e+05 3.10156e+04 -9.47958e+04 Temperature Pressure (bar) Constr. rmsd 2.96680e+02 -2.41159e+01 1.89193e-04 DD step 35523499 load imb.: force 19.1% Step Time Lambda 35523500 710470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03778e+03 1.21632e+04 1.69848e+01 6.46201e+01 -9.14561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47423e+04 -1.51677e+04 -1.26084e+05 3.13870e+04 -9.46966e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 3.01525e+01 1.95009e-04 DD step 35523999 load imb.: force 19.4% Step Time Lambda 35524000 710480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99464e+03 1.23115e+04 3.10269e+01 6.32918e+01 -9.08133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48416e+04 -1.51346e+04 -1.25389e+05 3.15652e+04 -9.38238e+04 Temperature Pressure (bar) Constr. rmsd 3.01937e+02 -3.56512e+01 2.02766e-04 DD step 35524499 load imb.: force 19.2% Step Time Lambda 35524500 710490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04780e+03 1.21920e+04 4.77339e+01 6.18445e+01 -9.12227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53280e+04 -1.52955e+04 -1.26497e+05 3.14571e+04 -9.50396e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 4.15466e+01 1.96765e-04 DD step 35524999 load imb.: force 18.0% Step Time Lambda 35525000 710500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95908e+03 1.20118e+04 3.74414e+01 7.22407e+01 -9.11261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40679e+04 -1.49954e+04 -1.25109e+05 3.11884e+04 -9.39205e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 1.36825e+01 1.83487e-04 DD step 35525499 load imb.: force 16.1% Step Time Lambda 35525500 710510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18973e+03 1.21057e+04 3.04759e+01 3.68572e+01 -9.10918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44334e+04 -1.52439e+04 -1.25406e+05 3.12167e+04 -9.41897e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 -8.77832e+01 1.97348e-04 DD step 35525999 load imb.: force 17.3% Step Time Lambda 35526000 710520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00148e+03 1.21820e+04 2.17448e+01 6.01778e+01 -9.14088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46754e+04 -1.52483e+04 -1.26067e+05 3.12537e+04 -9.48134e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 7.63792e+01 1.94595e-04 DD step 35526499 load imb.: force 18.8% Step Time Lambda 35526500 710530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32822e+03 1.22987e+04 4.01679e+01 7.40879e+01 -9.13846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50267e+04 -1.53363e+04 -1.26006e+05 3.15737e+04 -9.44328e+04 Temperature Pressure (bar) Constr. rmsd 3.02017e+02 1.42325e+02 1.98720e-04 DD step 35526999 load imb.: force 22.7% Step Time Lambda 35527000 710540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95492e+03 1.22639e+04 4.05236e+01 7.04159e+01 -9.07205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49925e+04 -1.52510e+04 -1.25634e+05 3.15524e+04 -9.40819e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 -1.99606e+01 2.09840e-04 DD step 35527499 load imb.: force 18.0% Step Time Lambda 35527500 710550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06236e+03 1.23826e+04 2.05789e+01 4.04486e+01 -9.08315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52289e+04 -1.52135e+04 -1.25768e+05 3.13328e+04 -9.44352e+04 Temperature Pressure (bar) Constr. rmsd 2.99714e+02 8.46246e+01 2.06287e-04 DD step 35527999 load imb.: force 21.2% Step Time Lambda 35528000 710560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95168e+03 1.22030e+04 4.01795e+01 4.01456e+01 -9.05981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48696e+04 -1.52187e+04 -1.25451e+05 3.15357e+04 -9.39157e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 -7.28465e+00 1.94193e-04 DD step 35528499 load imb.: force 19.0% Step Time Lambda 35528500 710570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06354e+03 1.21046e+04 2.98952e+01 6.74591e+01 -9.10468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50688e+04 -1.52174e+04 -1.26068e+05 3.12909e+04 -9.47766e+04 Temperature Pressure (bar) Constr. rmsd 2.99313e+02 1.39700e+02 2.00266e-04 DD step 35528999 load imb.: force 18.9% Step Time Lambda 35529000 710580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08047e+03 1.20640e+04 3.85056e+01 4.69335e+01 -9.15886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45267e+04 -1.52241e+04 -1.26110e+05 3.13634e+04 -9.47463e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 -7.68558e+01 1.99859e-04 DD step 35529499 load imb.: force 20.5% Step Time Lambda 35529500 710590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25488e+03 1.24340e+04 2.16955e+01 5.50148e+01 -9.11765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49294e+04 -1.53142e+04 -1.25655e+05 3.15217e+04 -9.41328e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 7.22447e+01 2.08873e-04 DD step 35529999 load imb.: force 17.8% Step Time Lambda 35530000 710600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13845e+03 1.21785e+04 4.07976e+01 4.68593e+01 -9.15839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41890e+04 -1.51450e+04 -1.25513e+05 3.19521e+04 -9.35612e+04 Temperature Pressure (bar) Constr. rmsd 3.05637e+02 -9.73121e+00 2.06716e-04 DD step 35530499 load imb.: force 21.4% Step Time Lambda 35530500 710610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14476e+03 1.21167e+04 3.13559e+01 5.03211e+01 -9.11945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44442e+04 -1.51351e+04 -1.25431e+05 3.15163e+04 -9.39143e+04 Temperature Pressure (bar) Constr. rmsd 3.01469e+02 -4.62345e+01 2.17822e-04 DD step 35530999 load imb.: force 19.8% Step Time Lambda 35531000 710620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10631e+03 1.21509e+04 2.49257e+01 6.22740e+01 -9.16263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42150e+04 -1.51884e+04 -1.25685e+05 3.13783e+04 -9.43069e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 1.93633e+01 1.91536e-04 DD step 35531499 load imb.: force 20.2% Step Time Lambda 35531500 710630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14900e+03 1.22136e+04 3.23758e+01 5.71759e+01 -9.11515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44548e+04 -1.52455e+04 -1.25400e+05 3.12845e+04 -9.41153e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 -4.42383e+00 2.05452e-04 DD step 35531999 load imb.: force 20.9% Step Time Lambda 35532000 710640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00117e+03 1.23683e+04 4.18830e+01 7.19668e+01 -9.13119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44590e+04 -1.52999e+04 -1.25588e+05 3.10945e+04 -9.44931e+04 Temperature Pressure (bar) Constr. rmsd 2.97434e+02 -4.72346e+01 1.98325e-04 DD step 35532499 load imb.: force 20.8% Step Time Lambda 35532500 710650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08490e+03 1.22716e+04 3.15908e+01 6.35241e+01 -9.08396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53910e+04 -1.53210e+04 -1.26100e+05 3.15209e+04 -9.45791e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 3.06835e+01 1.94615e-04 DD step 35532999 load imb.: force 19.3% Step Time Lambda 35533000 710660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24445e+03 1.20763e+04 2.37112e+01 5.41293e+01 -9.12898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41342e+04 -1.51445e+04 -1.25170e+05 3.15514e+04 -9.36185e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 -5.08107e+01 1.96813e-04 DD step 35533499 load imb.: force 18.6% Step Time Lambda 35533500 710670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05746e+03 1.20365e+04 3.95304e+01 6.72911e+01 -9.13038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43159e+04 -1.51002e+04 -1.25519e+05 3.09833e+04 -9.45358e+04 Temperature Pressure (bar) Constr. rmsd 2.96371e+02 4.22928e+01 1.95367e-04 DD step 35533999 load imb.: force 21.8% Step Time Lambda 35534000 710680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08283e+03 1.21970e+04 3.71815e+01 5.91775e+01 -9.12200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51555e+04 -1.52356e+04 -1.26235e+05 3.14644e+04 -9.47706e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 -3.24740e+01 1.95691e-04 DD step 35534499 load imb.: force 21.2% Step Time Lambda 35534500 710690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06541e+03 1.23023e+04 3.27285e+01 6.67155e+01 -9.12625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51785e+04 -1.53649e+04 -1.26339e+05 3.15280e+04 -9.48107e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 9.57033e+01 1.97014e-04 DD step 35534999 load imb.: force 22.9% Step Time Lambda 35535000 710700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06716e+03 1.23768e+04 2.79892e+01 6.88913e+01 -9.08849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55061e+04 -1.54600e+04 -1.26310e+05 3.16576e+04 -9.46524e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 3.35698e+00 1.90511e-04 DD step 35535499 load imb.: force 19.0% Step Time Lambda 35535500 710710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14222e+03 1.22766e+04 3.09113e+01 3.74232e+01 -9.16655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41453e+04 -1.53507e+04 -1.25674e+05 3.10367e+04 -9.46376e+04 Temperature Pressure (bar) Constr. rmsd 2.96881e+02 -1.22298e+02 1.94991e-04 DD step 35535999 load imb.: force 19.4% Step Time Lambda 35536000 710720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16339e+03 1.23797e+04 2.19420e+01 5.86908e+01 -9.15565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51284e+04 -1.54746e+04 -1.26536e+05 3.14101e+04 -9.51256e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 -3.07387e+01 2.02912e-04 DD step 35536499 load imb.: force 21.8% Step Time Lambda 35536500 710730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06993e+03 1.24050e+04 3.18219e+01 7.45080e+01 -9.12321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52477e+04 -1.53649e+04 -1.26263e+05 3.13530e+04 -9.49104e+04 Temperature Pressure (bar) Constr. rmsd 2.99907e+02 -1.30922e+01 1.88659e-04 DD step 35536999 load imb.: force 17.7% Step Time Lambda 35537000 710740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05378e+03 1.23515e+04 4.47762e+01 7.67357e+01 -9.10328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48507e+04 -1.53948e+04 -1.25751e+05 3.21085e+04 -9.36429e+04 Temperature Pressure (bar) Constr. rmsd 3.07134e+02 -3.00228e+01 1.93459e-04 DD step 35537499 load imb.: force 18.4% Step Time Lambda 35537500 710750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98426e+03 1.23841e+04 2.73124e+01 5.63180e+01 -9.15000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49750e+04 -1.52475e+04 -1.26270e+05 3.10264e+04 -9.52441e+04 Temperature Pressure (bar) Constr. rmsd 2.96782e+02 3.99288e+01 1.80534e-04 DD step 35537999 load imb.: force 19.1% Step Time Lambda 35538000 710760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00937e+03 1.22149e+04 4.12522e+01 5.18788e+01 -9.14991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46782e+04 -1.52356e+04 -1.26095e+05 3.14507e+04 -9.46448e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 1.38994e+01 2.00212e-04 DD step 35538499 load imb.: force 21.6% Step Time Lambda 35538500 710770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07889e+03 1.23691e+04 3.81358e+01 6.11012e+01 -9.16466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45786e+04 -1.52874e+04 -1.25965e+05 3.10731e+04 -9.48923e+04 Temperature Pressure (bar) Constr. rmsd 2.97229e+02 -6.51518e+00 1.99618e-04 DD step 35538999 load imb.: force 18.4% Step Time Lambda 35539000 710780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93089e+03 1.22357e+04 3.52092e+01 4.93741e+01 -9.12338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44745e+04 -1.51479e+04 -1.25605e+05 3.12606e+04 -9.43444e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 2.21842e+01 1.93277e-04 DD step 35539499 load imb.: force 22.4% Step Time Lambda 35539500 710790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94578e+03 1.23954e+04 1.90689e+01 5.41085e+01 -9.11616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49222e+04 -1.53641e+04 -1.26033e+05 3.10285e+04 -9.50050e+04 Temperature Pressure (bar) Constr. rmsd 2.96803e+02 2.74580e+01 1.87875e-04 DD step 35539999 load imb.: force 18.3% Step Time Lambda 35540000 710800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07540e+03 1.21698e+04 1.66467e+01 5.97266e+01 -9.13065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43365e+04 -1.52105e+04 -1.25532e+05 3.15410e+04 -9.39909e+04 Temperature Pressure (bar) Constr. rmsd 3.01705e+02 -1.33072e+01 2.02064e-04 DD step 35540499 load imb.: force 17.9% Step Time Lambda 35540500 710810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98016e+03 1.20825e+04 3.13605e+01 6.16624e+01 -9.11711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42053e+04 -1.50751e+04 -1.25296e+05 3.14647e+04 -9.38311e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 -1.35392e+00 1.96491e-04 DD step 35540999 load imb.: force 18.9% Step Time Lambda 35541000 710820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19864e+03 1.23668e+04 2.89808e+01 4.29249e+01 -9.13520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44749e+04 -1.52791e+04 -1.25469e+05 3.19806e+04 -9.34880e+04 Temperature Pressure (bar) Constr. rmsd 3.05910e+02 -5.88081e+01 1.99565e-04 DD step 35541499 load imb.: force 20.8% Step Time Lambda 35541500 710830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03175e+03 1.22576e+04 4.26386e+01 9.32325e+01 -9.11125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45415e+04 -1.52052e+04 -1.25434e+05 3.15029e+04 -9.39312e+04 Temperature Pressure (bar) Constr. rmsd 3.01340e+02 7.27198e+01 1.85523e-04 DD step 35541999 load imb.: force 20.4% Step Time Lambda 35542000 710840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94790e+03 1.21723e+04 2.90278e+01 6.22139e+01 -9.10181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42156e+04 -1.51021e+04 -1.25124e+05 3.14576e+04 -9.36668e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 -1.30687e+02 1.89959e-04 DD step 35542499 load imb.: force 20.3% Step Time Lambda 35542500 710850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16829e+03 1.19576e+04 5.04534e+01 5.61117e+01 -9.11995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43158e+04 -1.51711e+04 -1.25454e+05 3.13959e+04 -9.40580e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 9.19016e+01 1.95276e-04 DD step 35542999 load imb.: force 16.9% Step Time Lambda 35543000 710860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25066e+03 1.20269e+04 3.85773e+01 5.10284e+01 -9.12790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45440e+04 -1.51453e+04 -1.25601e+05 3.16763e+04 -9.39248e+04 Temperature Pressure (bar) Constr. rmsd 3.02999e+02 6.83425e+01 1.98478e-04 DD step 35543499 load imb.: force 19.0% Step Time Lambda 35543500 710870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10742e+03 1.22107e+04 3.41272e+01 5.26962e+01 -9.11195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50225e+04 -1.52436e+04 -1.25981e+05 3.10775e+04 -9.49031e+04 Temperature Pressure (bar) Constr. rmsd 2.97271e+02 7.11233e+00 1.97879e-04 DD step 35543999 load imb.: force 20.0% Step Time Lambda 35544000 710880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17066e+03 1.21762e+04 3.24179e+01 5.33945e+01 -9.16285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45428e+04 -1.53408e+04 -1.26079e+05 3.14767e+04 -9.46028e+04 Temperature Pressure (bar) Constr. rmsd 3.01090e+02 -3.93249e+01 1.98924e-04 DD step 35544499 load imb.: force 17.7% Step Time Lambda 35544500 710890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13226e+03 1.22269e+04 2.50610e+01 7.34524e+01 -9.16111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46751e+04 -1.53128e+04 -1.26141e+05 3.14249e+04 -9.47164e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 5.61546e+01 1.94464e-04 DD step 35544999 load imb.: force 20.3% Step Time Lambda 35545000 710900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99555e+03 1.21875e+04 2.97762e+01 7.00867e+01 -9.16729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47885e+04 -1.50898e+04 -1.26268e+05 3.13332e+04 -9.49351e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 -1.88334e+01 1.96762e-04 DD step 35545499 load imb.: force 22.8% Step Time Lambda 35545500 710910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86877e+03 1.22235e+04 2.80752e+01 4.86874e+01 -9.07891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47460e+04 -1.52333e+04 -1.25599e+05 3.15337e+04 -9.40657e+04 Temperature Pressure (bar) Constr. rmsd 3.01635e+02 9.92154e+00 2.02458e-04 DD step 35545999 load imb.: force 23.5% Step Time Lambda 35546000 710920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14813e+03 1.23327e+04 3.77380e+01 4.07606e+01 -9.12995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54386e+04 -1.53406e+04 -1.26519e+05 3.13215e+04 -9.51978e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 1.34610e+02 2.04186e-04 DD step 35546499 load imb.: force 20.3% Step Time Lambda 35546500 710930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96110e+03 1.22788e+04 3.46432e+01 4.75142e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55721e+04 -1.54036e+04 -1.26811e+05 3.14091e+04 -9.54016e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 2.74256e+01 2.04289e-04 DD step 35546999 load imb.: force 18.8% Step Time Lambda 35547000 710940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93207e+03 1.24451e+04 3.91959e+01 4.47817e+01 -9.12017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53348e+04 -1.53259e+04 -1.26401e+05 3.10472e+04 -9.53540e+04 Temperature Pressure (bar) Constr. rmsd 2.96982e+02 -8.06855e+01 2.00673e-04 DD step 35547499 load imb.: force 18.5% Step Time Lambda 35547500 710950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25220e+03 1.22485e+04 4.03613e+01 6.82279e+01 -9.14188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44869e+04 -1.51801e+04 -1.25476e+05 3.11872e+04 -9.42893e+04 Temperature Pressure (bar) Constr. rmsd 2.98321e+02 -7.01168e+00 1.92832e-04 DD step 35547999 load imb.: force 19.3% Step Time Lambda 35548000 710960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00119e+03 1.21638e+04 2.39796e+01 4.16907e+01 -9.14049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44715e+04 -1.52850e+04 -1.25931e+05 3.16543e+04 -9.42766e+04 Temperature Pressure (bar) Constr. rmsd 3.02788e+02 -3.07894e+01 1.96498e-04 DD step 35548499 load imb.: force 21.1% Step Time Lambda 35548500 710970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03054e+03 1.21879e+04 2.66456e+01 5.55439e+01 -9.17580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52286e+04 -1.52500e+04 -1.26936e+05 3.16078e+04 -9.53281e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 4.14362e+01 1.97354e-04 DD step 35548999 load imb.: force 18.2% Step Time Lambda 35549000 710980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13854e+03 1.24665e+04 3.45612e+01 5.63586e+01 -9.12494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49313e+04 -1.51691e+04 -1.25654e+05 3.13414e+04 -9.43124e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 -1.05193e+01 1.95857e-04 DD step 35549499 load imb.: force 20.9% Step Time Lambda 35549500 710990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04578e+03 1.20441e+04 2.42666e+01 5.09142e+01 -9.09384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46484e+04 -1.52174e+04 -1.25639e+05 3.15629e+04 -9.40762e+04 Temperature Pressure (bar) Constr. rmsd 3.01915e+02 -3.66845e+01 2.08140e-04 DD step 35549999 load imb.: force 17.2% Step Time Lambda 35550000 711000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00095e+03 1.21443e+04 2.06776e+01 6.45039e+01 -9.08221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51538e+04 -1.51566e+04 -1.25902e+05 3.17346e+04 -9.41674e+04 Temperature Pressure (bar) Constr. rmsd 3.03557e+02 7.72793e+01 1.98681e-04 DD step 35550499 load imb.: force 20.6% Step Time Lambda 35550500 711010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24502e+03 1.24274e+04 2.84601e+01 5.32042e+01 -9.10215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50008e+04 -1.54013e+04 -1.25670e+05 3.11414e+04 -9.45281e+04 Temperature Pressure (bar) Constr. rmsd 2.97883e+02 -2.34299e+01 1.95844e-04 DD step 35550999 load imb.: force 18.1% Step Time Lambda 35551000 711020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23127e+03 1.22015e+04 3.30141e+01 7.69702e+01 -9.16894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50453e+04 -1.53456e+04 -1.26537e+05 3.20447e+04 -9.44928e+04 Temperature Pressure (bar) Constr. rmsd 3.06523e+02 4.01607e+01 2.05303e-04 DD step 35551499 load imb.: force 19.3% Step Time Lambda 35551500 711030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05749e+03 1.22367e+04 3.03231e+01 6.98213e+01 -9.10366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48135e+04 -1.52069e+04 -1.25663e+05 3.12173e+04 -9.44454e+04 Temperature Pressure (bar) Constr. rmsd 2.98609e+02 2.91829e+01 1.89074e-04 DD step 35551999 load imb.: force 21.3% Step Time Lambda 35552000 711040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09706e+03 1.23439e+04 3.60198e+01 6.53047e+01 -9.09762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53610e+04 -1.52430e+04 -1.26038e+05 3.15205e+04 -9.45175e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 1.06022e+01 2.11935e-04 DD step 35552499 load imb.: force 22.3% Step Time Lambda 35552500 711050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99834e+03 1.19859e+04 3.14163e+01 8.58347e+01 -9.12654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47433e+04 -1.51734e+04 -1.26081e+05 3.14776e+04 -9.46030e+04 Temperature Pressure (bar) Constr. rmsd 3.01099e+02 -2.61601e+01 1.81980e-04 DD step 35552999 load imb.: force 16.3% Step Time Lambda 35553000 711060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11400e+03 1.22993e+04 3.38165e+01 4.96897e+01 -9.14425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50965e+04 -1.52833e+04 -1.26326e+05 3.14764e+04 -9.48491e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 -5.30949e+01 1.87532e-04 DD step 35553499 load imb.: force 17.9% Step Time Lambda 35553500 711070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95972e+03 1.24039e+04 2.65366e+01 7.91985e+01 -9.07396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54449e+04 -1.53252e+04 -1.26040e+05 3.13853e+04 -9.46551e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 -3.22715e+01 2.00475e-04 DD step 35553999 load imb.: force 18.3% Step Time Lambda 35554000 711080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07440e+03 1.20145e+04 2.49004e+01 6.92729e+01 -9.12471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47080e+04 -1.52327e+04 -1.26005e+05 3.13499e+04 -9.46548e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 -1.58630e+01 1.90651e-04 DD step 35554499 load imb.: force 19.7% Step Time Lambda 35554500 711090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10461e+03 1.21132e+04 2.98304e+01 4.57118e+01 -9.17306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40137e+04 -1.52682e+04 -1.25719e+05 3.13297e+04 -9.43894e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 -3.33345e+00 1.86004e-04 DD step 35554999 load imb.: force 19.8% Step Time Lambda 35555000 711100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05564e+03 1.22752e+04 3.98658e+01 9.34845e+01 -9.13453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39503e+04 -1.53015e+04 -1.25133e+05 3.11517e+04 -9.39813e+04 Temperature Pressure (bar) Constr. rmsd 2.97981e+02 -2.88511e+01 1.96477e-04 DD step 35555499 load imb.: force 18.0% Step Time Lambda 35555500 711110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29356e+03 1.23745e+04 3.89369e+01 4.77979e+01 -9.11228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43429e+04 -1.52181e+04 -1.24929e+05 3.14236e+04 -9.35054e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 -4.67189e+01 2.03789e-04 DD step 35555999 load imb.: force 20.4% Step Time Lambda 35556000 711120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18636e+03 1.22342e+04 4.11222e+01 5.92411e+01 -9.13459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47676e+04 -1.52203e+04 -1.25813e+05 3.14700e+04 -9.43429e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 -8.54018e+01 1.99208e-04 DD step 35556499 load imb.: force 20.9% Step Time Lambda 35556500 711130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37628e+03 1.21321e+04 3.33663e+01 8.39891e+01 -9.19272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44316e+04 -1.53582e+04 -1.26091e+05 3.13414e+04 -9.47499e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 9.06168e+01 2.01164e-04 DD step 35556999 load imb.: force 21.4% Step Time Lambda 35557000 711140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94170e+03 1.20467e+04 3.29637e+01 3.96584e+01 -9.12553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41741e+04 -1.50982e+04 -1.25467e+05 3.10453e+04 -9.44214e+04 Temperature Pressure (bar) Constr. rmsd 2.96964e+02 2.11852e+01 2.02148e-04 DD step 35557499 load imb.: force 18.7% Step Time Lambda 35557500 711150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19797e+03 1.20686e+04 1.60694e+01 5.29798e+01 -9.15197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46643e+04 -1.52264e+04 -1.26075e+05 3.14661e+04 -9.46087e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 -6.56598e+01 2.15673e-04 DD step 35557999 load imb.: force 19.4% Step Time Lambda 35558000 711160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25662e+03 1.20801e+04 3.02793e+01 7.28108e+01 -9.12507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46635e+04 -1.52467e+04 -1.25721e+05 3.11657e+04 -9.45553e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 1.59165e+01 1.98590e-04 DD step 35558499 load imb.: force 18.8% Step Time Lambda 35558500 711170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01160e+03 1.21339e+04 3.14619e+01 8.66735e+01 -9.10895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50036e+04 -1.52319e+04 -1.26061e+05 3.08540e+04 -9.52073e+04 Temperature Pressure (bar) Constr. rmsd 2.95134e+02 -2.29050e+00 1.85773e-04 DD step 35558999 load imb.: force 17.0% Step Time Lambda 35559000 711180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13270e+03 1.21031e+04 2.63247e+01 4.84679e+01 -9.08569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45517e+04 -1.51351e+04 -1.25233e+05 3.13583e+04 -9.38747e+04 Temperature Pressure (bar) Constr. rmsd 2.99957e+02 -4.51706e+01 1.92877e-04 DD step 35559499 load imb.: force 16.8% Step Time Lambda 35559500 711190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95736e+03 1.23311e+04 3.55415e+01 7.96533e+01 -9.11574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52261e+04 -1.53627e+04 -1.26343e+05 3.12336e+04 -9.51089e+04 Temperature Pressure (bar) Constr. rmsd 2.98765e+02 7.91707e+00 2.02390e-04 DD step 35559999 load imb.: force 18.0% Step Time Lambda 35560000 711200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06478e+03 1.21445e+04 3.14905e+01 4.59478e+01 -9.12282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45771e+04 -1.51348e+04 -1.25653e+05 3.11940e+04 -9.44594e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 -4.85742e+01 1.98086e-04 DD step 35560499 load imb.: force 18.0% Step Time Lambda 35560500 711210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04170e+03 1.22401e+04 4.52823e+01 7.98903e+01 -9.13142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42487e+04 -1.50938e+04 -1.25250e+05 3.15224e+04 -9.37274e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 -2.15889e+01 2.02225e-04 DD step 35560999 load imb.: force 21.9% Step Time Lambda 35561000 711220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94674e+03 1.24477e+04 4.36786e+01 5.16322e+01 -9.12042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52904e+04 -1.54011e+04 -1.26406e+05 3.13744e+04 -9.50316e+04 Temperature Pressure (bar) Constr. rmsd 3.00112e+02 2.80443e+01 2.03401e-04 DD step 35561499 load imb.: force 21.0% Step Time Lambda 35561500 711230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21686e+03 1.23197e+04 2.46984e+01 7.27028e+01 -9.13688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51508e+04 -1.53703e+04 -1.26256e+05 3.12238e+04 -9.50321e+04 Temperature Pressure (bar) Constr. rmsd 2.98671e+02 3.07642e+01 1.98062e-04 DD step 35561999 load imb.: force 20.0% Step Time Lambda 35562000 711240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03733e+03 1.19719e+04 3.59073e+01 6.96493e+01 -9.10864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45879e+04 -1.52140e+04 -1.25774e+05 3.09318e+04 -9.48417e+04 Temperature Pressure (bar) Constr. rmsd 2.95878e+02 1.87813e+01 1.90308e-04 DD step 35562499 load imb.: force 17.9% Step Time Lambda 35562500 711250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90184e+03 1.22632e+04 2.99622e+01 4.44722e+01 -9.10178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43637e+04 -1.52088e+04 -1.25351e+05 3.14667e+04 -9.38841e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 -1.16145e+01 1.91535e-04 DD step 35562999 load imb.: force 19.6% Step Time Lambda 35563000 711260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16532e+03 1.20046e+04 2.72610e+01 5.32215e+01 -9.08757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49729e+04 -1.53144e+04 -1.25913e+05 3.10901e+04 -9.48226e+04 Temperature Pressure (bar) Constr. rmsd 2.97392e+02 7.10601e+01 2.05851e-04 DD step 35563499 load imb.: force 22.7% Step Time Lambda 35563500 711270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03920e+03 1.23239e+04 2.92282e+01 6.85429e+01 -9.09842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50228e+04 -1.53090e+04 -1.25855e+05 3.11415e+04 -9.47136e+04 Temperature Pressure (bar) Constr. rmsd 2.97883e+02 -3.26084e+01 1.88724e-04 DD step 35563999 load imb.: force 17.5% Step Time Lambda 35564000 711280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95345e+03 1.22940e+04 3.64131e+01 3.38651e+01 -9.10356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53220e+04 -1.52715e+04 -1.26311e+05 3.16262e+04 -9.46852e+04 Temperature Pressure (bar) Constr. rmsd 3.02520e+02 -3.16083e+01 1.94735e-04 DD step 35564499 load imb.: force 21.8% Step Time Lambda 35564500 711290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25115e+03 1.21117e+04 3.44204e+01 7.42605e+01 -9.12166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44181e+04 -1.52479e+04 -1.25411e+05 3.14604e+04 -9.39507e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 5.58251e+01 2.02139e-04 DD step 35564999 load imb.: force 19.4% Step Time Lambda 35565000 711300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07467e+03 1.21757e+04 1.51091e+01 5.49748e+01 -9.09172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39150e+04 -1.52903e+04 -1.24802e+05 3.17565e+04 -9.30455e+04 Temperature Pressure (bar) Constr. rmsd 3.03766e+02 -2.79763e+01 1.99738e-04 DD step 35565499 load imb.: force 21.1% Step Time Lambda 35565500 711310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08102e+03 1.23012e+04 1.64570e+01 4.64072e+01 -9.06376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47682e+04 -1.53633e+04 -1.25324e+05 3.09168e+04 -9.44072e+04 Temperature Pressure (bar) Constr. rmsd 2.95734e+02 -7.80682e+01 2.01893e-04 DD step 35565999 load imb.: force 19.8% Step Time Lambda 35566000 711320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07887e+03 1.23066e+04 2.95672e+01 5.60534e+01 -9.16261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47996e+04 -1.52592e+04 -1.26214e+05 3.12115e+04 -9.50023e+04 Temperature Pressure (bar) Constr. rmsd 2.98553e+02 3.48262e+01 2.02283e-04 DD step 35566499 load imb.: force 16.1% Step Time Lambda 35566500 711330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09991e+03 1.25957e+04 1.98537e+01 4.57977e+01 -9.07727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54396e+04 -1.54056e+04 -1.25857e+05 3.16656e+04 -9.41910e+04 Temperature Pressure (bar) Constr. rmsd 3.02897e+02 -7.48050e+01 2.04724e-04 DD step 35566999 load imb.: force 19.7% Step Time Lambda 35567000 711340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93424e+03 1.23743e+04 3.14393e+01 5.51835e+01 -9.11531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45516e+04 -1.53838e+04 -1.25693e+05 3.15324e+04 -9.41610e+04 Temperature Pressure (bar) Constr. rmsd 3.01623e+02 -4.83234e+00 1.94193e-04 DD step 35567499 load imb.: force 18.8% Step Time Lambda 35567500 711350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02614e+03 1.21926e+04 4.01367e+01 8.97750e+01 -9.12827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44275e+04 -1.51196e+04 -1.25481e+05 3.14875e+04 -9.39935e+04 Temperature Pressure (bar) Constr. rmsd 3.01193e+02 1.18008e+02 2.07324e-04 DD step 35567999 load imb.: force 20.2% Step Time Lambda 35568000 711360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99566e+03 1.20656e+04 2.88323e+01 6.20057e+01 -9.14936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42813e+04 -1.51247e+04 -1.25748e+05 3.14590e+04 -9.42885e+04 Temperature Pressure (bar) Constr. rmsd 3.00921e+02 -8.18352e+01 1.98573e-04 DD step 35568499 load imb.: force 18.6% Step Time Lambda 35568500 711370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94578e+03 1.22858e+04 2.84146e+01 7.39722e+01 -9.19969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47095e+04 -1.51689e+04 -1.26541e+05 3.10601e+04 -9.54812e+04 Temperature Pressure (bar) Constr. rmsd 2.97105e+02 2.57830e+01 2.00030e-04 DD step 35568999 load imb.: force 20.4% Step Time Lambda 35569000 711380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12574e+03 1.19825e+04 3.42279e+01 6.07521e+01 -9.07838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46400e+04 -1.51546e+04 -1.25375e+05 3.12370e+04 -9.41381e+04 Temperature Pressure (bar) Constr. rmsd 2.98797e+02 -4.02916e+01 1.94658e-04 DD step 35569499 load imb.: force 17.0% Step Time Lambda 35569500 711390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23851e+03 1.20087e+04 2.91784e+01 5.34812e+01 -9.15641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47408e+04 -1.53189e+04 -1.26294e+05 3.10405e+04 -9.52535e+04 Temperature Pressure (bar) Constr. rmsd 2.96917e+02 1.69341e+01 1.93926e-04 DD step 35569999 load imb.: force 18.4% Step Time Lambda 35570000 711400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23588e+03 1.20507e+04 4.38833e+01 3.88022e+01 -9.05118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54445e+04 -1.53281e+04 -1.25915e+05 3.18681e+04 -9.40470e+04 Temperature Pressure (bar) Constr. rmsd 3.04834e+02 -2.35955e+01 2.11056e-04 DD step 35570499 load imb.: force 18.2% Step Time Lambda 35570500 711410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98515e+03 1.22525e+04 2.43098e+01 5.46951e+01 -9.15175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40068e+04 -1.52926e+04 -1.25500e+05 3.15084e+04 -9.39918e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 2.15074e+00 1.89603e-04 DD step 35570999 load imb.: force 17.8% Step Time Lambda 35571000 711420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16454e+03 1.23375e+04 3.33098e+01 6.31286e+01 -9.12792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49668e+04 -1.53322e+04 -1.25980e+05 3.14139e+04 -9.45659e+04 Temperature Pressure (bar) Constr. rmsd 3.00489e+02 1.56285e+01 1.98166e-04 DD step 35571499 load imb.: force 18.5% Step Time Lambda 35571500 711430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05526e+03 1.20830e+04 2.97595e+01 6.44872e+01 -9.07990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44997e+04 -1.52521e+04 -1.25318e+05 3.17641e+04 -9.35543e+04 Temperature Pressure (bar) Constr. rmsd 3.03839e+02 -2.71597e+01 2.00437e-04 DD step 35571999 load imb.: force 21.7% Step Time Lambda 35572000 711440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02228e+03 1.22158e+04 3.26601e+01 6.74225e+01 -9.11291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45241e+04 -1.52697e+04 -1.25585e+05 3.13306e+04 -9.42542e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 1.73200e+01 1.89873e-04 DD step 35572499 load imb.: force 20.3% Step Time Lambda 35572500 711450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30978e+03 1.22143e+04 2.44599e+01 7.47808e+01 -9.17848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48615e+04 -1.53593e+04 -1.26382e+05 3.14868e+04 -9.48956e+04 Temperature Pressure (bar) Constr. rmsd 3.01187e+02 4.74328e+01 1.93856e-04 DD step 35572999 load imb.: force 21.4% Step Time Lambda 35573000 711460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05799e+03 1.21811e+04 2.87226e+01 6.83522e+01 -9.13949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46209e+04 -1.52207e+04 -1.25900e+05 3.15041e+04 -9.43962e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 -4.48892e+00 1.94031e-04 DD step 35573499 load imb.: force 17.2% Step Time Lambda 35573500 711470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98416e+03 1.23199e+04 2.25948e+01 9.22917e+01 -9.12610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45166e+04 -1.51844e+04 -1.25543e+05 3.16686e+04 -9.38745e+04 Temperature Pressure (bar) Constr. rmsd 3.02925e+02 5.29124e+01 1.89324e-04 DD step 35573999 load imb.: force 18.9% Step Time Lambda 35574000 711480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10459e+03 1.21018e+04 3.56899e+01 8.03594e+01 -9.14074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45937e+04 -1.51956e+04 -1.25874e+05 3.14943e+04 -9.43799e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -8.44033e+01 1.96512e-04 DD step 35574499 load imb.: force 20.2% Step Time Lambda 35574500 711490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10857e+03 1.23060e+04 2.37825e+01 5.89877e+01 -9.13285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46902e+04 -1.52259e+04 -1.25747e+05 3.15175e+04 -9.42298e+04 Temperature Pressure (bar) Constr. rmsd 3.01480e+02 2.07678e+01 2.10310e-04 DD step 35574999 load imb.: force 17.4% Step Time Lambda 35575000 711500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05443e+03 1.25558e+04 3.63672e+01 7.34535e+01 -9.14832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52122e+04 -1.54505e+04 -1.26426e+05 3.13990e+04 -9.50268e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 -1.22613e+01 1.93776e-04 DD step 35575499 load imb.: force 20.9% Step Time Lambda 35575500 711510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13018e+03 1.22884e+04 2.59268e+01 5.67545e+01 -9.10707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47927e+04 -1.53321e+04 -1.25694e+05 3.16116e+04 -9.40826e+04 Temperature Pressure (bar) Constr. rmsd 3.02380e+02 -4.14561e+01 1.94893e-04 DD step 35575999 load imb.: force 16.3% Step Time Lambda 35576000 711520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26327e+03 1.21340e+04 3.11508e+01 7.78833e+01 -9.14022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43733e+04 -1.52954e+04 -1.25565e+05 3.11460e+04 -9.44185e+04 Temperature Pressure (bar) Constr. rmsd 2.97927e+02 -5.13806e+01 1.96831e-04 DD step 35576499 load imb.: force 18.8% Step Time Lambda 35576500 711530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31457e+03 1.21365e+04 1.87747e+01 6.64392e+01 -9.15278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46343e+04 -1.54708e+04 -1.26097e+05 3.16334e+04 -9.44632e+04 Temperature Pressure (bar) Constr. rmsd 3.02589e+02 3.82646e+01 2.00443e-04 DD step 35576999 load imb.: force 18.9% Step Time Lambda 35577000 711540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21749e+03 1.24271e+04 2.77442e+01 6.46311e+01 -9.15329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52780e+04 -1.53440e+04 -1.26418e+05 3.07588e+04 -9.56591e+04 Temperature Pressure (bar) Constr. rmsd 2.94223e+02 -4.10049e+01 1.95202e-04 DD step 35577499 load imb.: force 22.5% Step Time Lambda 35577500 711550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04005e+03 1.22077e+04 4.19981e+01 6.35779e+01 -9.09779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46994e+04 -1.51872e+04 -1.25511e+05 3.08608e+04 -9.46504e+04 Temperature Pressure (bar) Constr. rmsd 2.95198e+02 -9.24784e+00 1.90584e-04 DD step 35577999 load imb.: force 18.8% Step Time Lambda 35578000 711560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32243e+03 1.19869e+04 1.90810e+01 5.67756e+01 -9.12486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45272e+04 -1.51718e+04 -1.25562e+05 3.09818e+04 -9.45806e+04 Temperature Pressure (bar) Constr. rmsd 2.96356e+02 2.97154e+01 1.94753e-04 DD step 35578499 load imb.: force 18.6% Step Time Lambda 35578500 711570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04483e+03 1.20063e+04 3.13995e+01 5.28592e+01 -9.16121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42755e+04 -1.51262e+04 -1.25879e+05 3.13681e+04 -9.45105e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 -1.91207e+01 1.94964e-04 DD step 35578999 load imb.: force 17.7% Step Time Lambda 35579000 711580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08624e+03 1.21582e+04 2.59715e+01 4.14309e+01 -9.15787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50317e+04 -1.51708e+04 -1.26469e+05 3.12959e+04 -9.51735e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 -3.44213e+01 1.91779e-04 DD step 35579499 load imb.: force 20.2% Step Time Lambda 35579500 711590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01135e+03 1.23897e+04 2.75112e+01 6.79367e+01 -9.13266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53035e+04 -1.53989e+04 -1.26533e+05 3.13113e+04 -9.52212e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 2.86864e+01 2.00386e-04 DD step 35579999 load imb.: force 19.4% Step Time Lambda 35580000 711600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11743e+03 1.22162e+04 3.48849e+01 7.04230e+01 -9.15124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50059e+04 -1.54428e+04 -1.26522e+05 3.16074e+04 -9.49147e+04 Temperature Pressure (bar) Constr. rmsd 3.02341e+02 -5.36136e+01 1.89806e-04 DD step 35580499 load imb.: force 19.1% Step Time Lambda 35580500 711610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02328e+03 1.23585e+04 3.04207e+01 6.84271e+01 -9.17180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48094e+04 -1.53649e+04 -1.26412e+05 3.16041e+04 -9.48076e+04 Temperature Pressure (bar) Constr. rmsd 3.02308e+02 -9.74501e+01 2.07302e-04 DD step 35580999 load imb.: force 17.3% Step Time Lambda 35581000 711620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25121e+03 1.23381e+04 2.78351e+01 7.17711e+01 -9.17040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48576e+04 -1.53311e+04 -1.26204e+05 3.15760e+04 -9.46277e+04 Temperature Pressure (bar) Constr. rmsd 3.02040e+02 -2.90890e+01 1.93232e-04 DD step 35581499 load imb.: force 22.1% Step Time Lambda 35581500 711630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99605e+03 1.22377e+04 3.02028e+01 8.25244e+01 -9.15803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45408e+04 -1.51612e+04 -1.25936e+05 3.11278e+04 -9.48080e+04 Temperature Pressure (bar) Constr. rmsd 2.97752e+02 -3.16935e+01 1.83997e-04 DD step 35581999 load imb.: force 17.1% Step Time Lambda 35582000 711640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14364e+03 1.23143e+04 3.13959e+01 5.75148e+01 -9.10857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52551e+04 -1.52329e+04 -1.26027e+05 3.16614e+04 -9.43654e+04 Temperature Pressure (bar) Constr. rmsd 3.02857e+02 1.28051e+02 2.03117e-04 DD step 35582499 load imb.: force 18.9% Step Time Lambda 35582500 711650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13143e+03 1.22432e+04 3.70324e+01 6.31608e+01 -9.10346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43185e+04 -1.52063e+04 -1.25085e+05 3.09317e+04 -9.41529e+04 Temperature Pressure (bar) Constr. rmsd 2.95877e+02 1.42221e+00 1.83155e-04 DD step 35582999 load imb.: force 19.7% Step Time Lambda 35583000 711660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94398e+03 1.25382e+04 1.67109e+01 6.63218e+01 -9.11598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51246e+04 -1.52498e+04 -1.25969e+05 3.13451e+04 -9.46239e+04 Temperature Pressure (bar) Constr. rmsd 2.99831e+02 2.09459e+01 1.94921e-04 DD step 35583499 load imb.: force 18.5% Step Time Lambda 35583500 711670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16850e+03 1.23308e+04 3.11312e+01 9.02607e+01 -9.06020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51635e+04 -1.52473e+04 -1.25392e+05 3.16489e+04 -9.37433e+04 Temperature Pressure (bar) Constr. rmsd 3.02737e+02 2.97893e+01 1.96138e-04 DD step 35583999 load imb.: force 18.0% Step Time Lambda 35584000 711680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16020e+03 1.25860e+04 3.19418e+01 5.21419e+01 -9.10343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50912e+04 -1.53737e+04 -1.25669e+05 3.15007e+04 -9.41682e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 4.67858e+01 1.91039e-04 DD step 35584499 load imb.: force 18.8% Step Time Lambda 35584500 711690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10738e+03 1.23096e+04 2.62184e+01 6.88926e+01 -9.09145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50896e+04 -1.53148e+04 -1.25807e+05 3.14041e+04 -9.44028e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 6.87256e+01 2.03436e-04 DD step 35584999 load imb.: force 21.4% Step Time Lambda 35585000 711700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03907e+03 1.23115e+04 3.00036e+01 6.42080e+01 -9.11250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46187e+04 -1.53527e+04 -1.25652e+05 3.14362e+04 -9.42154e+04 Temperature Pressure (bar) Constr. rmsd 3.00702e+02 1.36949e+02 1.90826e-04 DD step 35585499 load imb.: force 19.3% Step Time Lambda 35585500 711710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06977e+03 1.24281e+04 2.57890e+01 4.78663e+01 -9.08400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50247e+04 -1.53981e+04 -1.25691e+05 3.14316e+04 -9.42597e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 2.18079e+00 1.94019e-04 DD step 35585999 load imb.: force 18.2% Step Time Lambda 35586000 711720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11542e+03 1.23469e+04 2.54437e+01 5.35216e+01 -9.10231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47910e+04 -1.52814e+04 -1.25554e+05 3.13643e+04 -9.41900e+04 Temperature Pressure (bar) Constr. rmsd 3.00015e+02 -5.64324e+01 1.99900e-04 DD step 35586499 load imb.: force 19.2% Step Time Lambda 35586500 711730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11931e+03 1.24136e+04 3.30426e+01 7.63348e+01 -9.12182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52608e+04 -1.53904e+04 -1.26227e+05 3.11474e+04 -9.50797e+04 Temperature Pressure (bar) Constr. rmsd 2.97940e+02 -2.71694e+01 1.91553e-04 DD step 35586999 load imb.: force 17.5% Step Time Lambda 35587000 711740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81924e+03 1.22837e+04 3.36640e+01 6.15388e+01 -9.09396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53344e+04 -1.51859e+04 -1.26262e+05 3.10142e+04 -9.52476e+04 Temperature Pressure (bar) Constr. rmsd 2.96666e+02 4.31116e+01 1.90258e-04 DD step 35587499 load imb.: force 18.8% Step Time Lambda 35587500 711750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29226e+03 1.23995e+04 3.60559e+01 7.84780e+01 -9.20448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50825e+04 -1.54288e+04 -1.26750e+05 3.13621e+04 -9.53878e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 8.58531e+00 1.96973e-04 DD step 35587999 load imb.: force 17.8% Step Time Lambda 35588000 711760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99511e+03 1.22526e+04 3.54099e+01 5.89382e+01 -9.14632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47471e+04 -1.51566e+04 -1.26025e+05 3.14264e+04 -9.45985e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 -5.94398e+01 1.94811e-04 DD step 35588499 load imb.: force 17.8% Step Time Lambda 35588500 711770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27055e+03 1.23354e+04 3.57201e+01 6.38823e+01 -9.13312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55441e+04 -1.53126e+04 -1.26482e+05 3.13009e+04 -9.51815e+04 Temperature Pressure (bar) Constr. rmsd 2.99409e+02 -4.12991e+00 1.85286e-04 DD step 35588999 load imb.: force 21.1% Step Time Lambda 35589000 711780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91172e+03 1.21131e+04 2.89821e+01 5.04118e+01 -9.10530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47239e+04 -1.50316e+04 -1.25704e+05 3.19403e+04 -9.37641e+04 Temperature Pressure (bar) Constr. rmsd 3.05524e+02 5.52598e+01 2.13792e-04 DD step 35589499 load imb.: force 24.1% Step Time Lambda 35589500 711790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04443e+03 1.23066e+04 3.35621e+01 5.70719e+01 -9.17202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46526e+04 -1.53420e+04 -1.26273e+05 3.14784e+04 -9.47947e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 -3.34634e+01 1.94467e-04 DD step 35589999 load imb.: force 21.2% Step Time Lambda 35590000 711800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90602e+03 1.21945e+04 2.05396e+01 5.96010e+01 -9.12244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45821e+04 -1.50603e+04 -1.25686e+05 3.12259e+04 -9.44602e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 -2.15729e+01 1.97737e-04 DD step 35590499 load imb.: force 21.8% Step Time Lambda 35590500 711810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84051e+03 1.22320e+04 2.76047e+01 6.67557e+01 -9.13499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47369e+04 -1.51922e+04 -1.26112e+05 3.17538e+04 -9.43585e+04 Temperature Pressure (bar) Constr. rmsd 3.03740e+02 2.82069e+01 1.92474e-04 DD step 35590999 load imb.: force 19.4% Step Time Lambda 35591000 711820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05959e+03 1.22713e+04 4.76115e+01 5.47983e+01 -9.05843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48553e+04 -1.51071e+04 -1.25113e+05 3.19411e+04 -9.31723e+04 Temperature Pressure (bar) Constr. rmsd 3.05532e+02 4.87920e+01 1.96516e-04 DD step 35591499 load imb.: force 17.2% Step Time Lambda 35591500 711830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04689e+03 1.20665e+04 1.86732e+01 5.24648e+01 -9.10712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42584e+04 -1.51632e+04 -1.25308e+05 3.12636e+04 -9.40447e+04 Temperature Pressure (bar) Constr. rmsd 2.99052e+02 -7.62796e+01 1.93872e-04 DD step 35591999 load imb.: force 19.3% Step Time Lambda 35592000 711840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15399e+03 1.20139e+04 2.51152e+01 6.03901e+01 -9.13919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42096e+04 -1.51682e+04 -1.25516e+05 3.15156e+04 -9.40007e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 -1.21785e+02 1.92049e-04 DD step 35592499 load imb.: force 20.9% Step Time Lambda 35592500 711850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93047e+03 1.20526e+04 2.00540e+01 4.84207e+01 -9.10251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43575e+04 -1.52146e+04 -1.25546e+05 3.13052e+04 -9.42404e+04 Temperature Pressure (bar) Constr. rmsd 2.99450e+02 -3.64798e+01 1.97451e-04 DD step 35592999 load imb.: force 21.9% Step Time Lambda 35593000 711860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81895e+03 1.22572e+04 1.13306e+01 6.54409e+01 -9.16174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48135e+04 -1.53792e+04 -1.26657e+05 3.09426e+04 -9.57145e+04 Temperature Pressure (bar) Constr. rmsd 2.95981e+02 2.03904e+01 1.91722e-04 DD step 35593499 load imb.: force 17.9% Step Time Lambda 35593500 711870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03198e+03 1.22169e+04 2.36976e+01 6.87647e+01 -9.10975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45429e+04 -1.52590e+04 -1.25558e+05 3.11314e+04 -9.44265e+04 Temperature Pressure (bar) Constr. rmsd 2.97787e+02 -4.71537e+01 1.83372e-04 DD step 35593999 load imb.: force 19.9% Step Time Lambda 35594000 711880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05097e+03 1.20541e+04 3.01464e+01 6.76979e+01 -9.10405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47605e+04 -1.52972e+04 -1.25895e+05 3.11737e+04 -9.47215e+04 Temperature Pressure (bar) Constr. rmsd 2.98191e+02 -1.53512e+01 2.00021e-04 DD step 35594499 load imb.: force 18.7% Step Time Lambda 35594500 711890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09455e+03 1.21976e+04 2.23302e+01 5.76808e+01 -9.10426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45948e+04 -1.52205e+04 -1.25486e+05 3.15072e+04 -9.39785e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 3.30422e+01 1.99789e-04 DD step 35594999 load imb.: force 18.3% Step Time Lambda 35595000 711900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07417e+03 1.20333e+04 3.49147e+01 5.83670e+01 -9.10196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48157e+04 -1.53007e+04 -1.25935e+05 3.15872e+04 -9.43481e+04 Temperature Pressure (bar) Constr. rmsd 3.02147e+02 3.92815e+01 2.02626e-04 DD step 35595499 load imb.: force 16.1% Step Time Lambda 35595500 711910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14529e+03 1.21622e+04 2.30667e+01 5.61015e+01 -9.07121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46205e+04 -1.52788e+04 -1.25225e+05 3.12642e+04 -9.39605e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 -3.04171e+01 1.91687e-04 DD step 35595999 load imb.: force 16.8% Step Time Lambda 35596000 711920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92889e+03 1.23716e+04 3.20144e+01 7.39095e+01 -9.09556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47948e+04 -1.53311e+04 -1.25675e+05 3.11799e+04 -9.44953e+04 Temperature Pressure (bar) Constr. rmsd 2.98251e+02 -5.51356e+01 1.94808e-04 DD step 35596499 load imb.: force 19.1% Step Time Lambda 35596500 711930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13379e+03 1.21434e+04 4.19162e+01 6.52152e+01 -9.14913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49503e+04 -1.52032e+04 -1.26260e+05 3.09357e+04 -9.53248e+04 Temperature Pressure (bar) Constr. rmsd 2.95915e+02 2.84151e+01 2.00574e-04 DD step 35596999 load imb.: force 21.2% Step Time Lambda 35597000 711940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13055e+03 1.20603e+04 2.19616e+01 6.84968e+01 -9.17054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44546e+04 -1.52052e+04 -1.26084e+05 3.15765e+04 -9.45073e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 5.24135e+00 2.04196e-04 DD step 35597499 load imb.: force 20.3% Step Time Lambda 35597500 711950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99216e+03 1.21423e+04 4.83708e+01 7.43523e+01 -9.13013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42914e+04 -1.51689e+04 -1.25504e+05 3.08580e+04 -9.46465e+04 Temperature Pressure (bar) Constr. rmsd 2.95171e+02 -5.41380e+01 1.87645e-04 DD step 35597999 load imb.: force 17.8% Step Time Lambda 35598000 711960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23211e+03 1.21884e+04 2.37918e+01 6.21791e+01 -9.09892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55636e+04 -1.53444e+04 -1.26391e+05 3.13450e+04 -9.50458e+04 Temperature Pressure (bar) Constr. rmsd 2.99830e+02 -3.40087e+01 1.92359e-04 DD step 35598499 load imb.: force 18.9% Step Time Lambda 35598500 711970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18422e+03 1.23097e+04 2.62215e+01 5.55834e+01 -9.06736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51917e+04 -1.54598e+04 -1.25749e+05 3.11079e+04 -9.46415e+04 Temperature Pressure (bar) Constr. rmsd 2.97562e+02 2.92987e+01 1.81856e-04 DD step 35598999 load imb.: force 19.4% Step Time Lambda 35599000 711980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93586e+03 1.22409e+04 2.33170e+01 6.60264e+01 -9.08628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52061e+04 -1.52897e+04 -1.26092e+05 3.13332e+04 -9.47592e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 2.44754e+01 1.92270e-04 DD step 35599499 load imb.: force 19.3% Step Time Lambda 35599500 711990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93172e+03 1.26053e+04 4.08261e+01 5.25616e+01 -9.07022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52466e+04 -1.51630e+04 -1.25481e+05 3.13256e+04 -9.41559e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 6.40988e+01 2.06441e-04 DD step 35599999 load imb.: force 17.5% Step Time Lambda 35600000 712000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10566e+03 1.23687e+04 3.44484e+01 5.01736e+01 -9.12377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47598e+04 -1.52516e+04 -1.25690e+05 3.15937e+04 -9.40964e+04 Temperature Pressure (bar) Constr. rmsd 3.02210e+02 6.29737e+01 1.94294e-04 DD step 35600499 load imb.: force 24.6% Step Time Lambda 35600500 712010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19797e+03 1.21783e+04 2.42596e+01 8.40406e+01 -9.16401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46510e+04 -1.52373e+04 -1.26044e+05 3.10912e+04 -9.49526e+04 Temperature Pressure (bar) Constr. rmsd 2.97402e+02 -7.05087e+00 2.04897e-04 DD step 35600999 load imb.: force 16.0% Step Time Lambda 35601000 712020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14433e+03 1.22552e+04 2.34867e+01 5.30053e+01 -9.14584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44165e+04 -1.52818e+04 -1.25681e+05 3.10960e+04 -9.45846e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 -2.92445e+01 2.09231e-04 DD step 35601499 load imb.: force 19.4% Step Time Lambda 35601500 712030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22484e+03 1.20294e+04 3.72172e+01 5.43107e+01 -9.18311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41159e+04 -1.52013e+04 -1.25802e+05 3.08696e+04 -9.49328e+04 Temperature Pressure (bar) Constr. rmsd 2.95283e+02 8.86900e+00 1.89796e-04 DD step 35601999 load imb.: force 18.6% Step Time Lambda 35602000 712040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04465e+03 1.23141e+04 3.29789e+01 8.07258e+01 -9.13511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54856e+04 -1.53138e+04 -1.26678e+05 3.09694e+04 -9.57085e+04 Temperature Pressure (bar) Constr. rmsd 2.96238e+02 8.71171e+01 1.90135e-04 DD step 35602499 load imb.: force 18.1% Step Time Lambda 35602500 712050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01564e+03 1.23251e+04 2.71702e+01 5.30015e+01 -9.13187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50544e+04 -1.52318e+04 -1.26184e+05 3.09663e+04 -9.52175e+04 Temperature Pressure (bar) Constr. rmsd 2.96208e+02 -4.64737e+01 1.88057e-04 DD step 35602999 load imb.: force 18.2% Step Time Lambda 35603000 712060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02474e+03 1.23761e+04 2.86355e+01 6.27762e+01 -9.08616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50015e+04 -1.52798e+04 -1.25651e+05 3.15650e+04 -9.40856e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 9.99234e+01 2.00641e-04 DD step 35603499 load imb.: force 18.1% Step Time Lambda 35603500 712070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22643e+03 1.21244e+04 2.38347e+01 5.76235e+01 -9.12500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44514e+04 -1.52621e+04 -1.25531e+05 3.13958e+04 -9.41354e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 2.86005e+01 1.98792e-04 DD step 35603999 load imb.: force 20.1% Step Time Lambda 35604000 712080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07292e+03 1.20786e+04 4.97515e+01 6.59868e+01 -9.10963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43125e+04 -1.52061e+04 -1.25348e+05 3.07328e+04 -9.46150e+04 Temperature Pressure (bar) Constr. rmsd 2.93974e+02 -3.49432e+01 1.99967e-04 DD step 35604499 load imb.: force 19.2% Step Time Lambda 35604500 712090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13104e+03 1.22920e+04 4.77454e+01 4.01811e+01 -9.12144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52078e+04 -1.53443e+04 -1.26256e+05 3.13789e+04 -9.48767e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 -2.25767e+01 2.09172e-04 DD step 35604999 load imb.: force 18.9% Step Time Lambda 35605000 712100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30080e+03 1.22586e+04 3.52054e+01 7.68047e+01 -9.23244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43396e+04 -1.53238e+04 -1.26316e+05 3.15216e+04 -9.47948e+04 Temperature Pressure (bar) Constr. rmsd 3.01520e+02 -7.22796e+00 1.94836e-04 DD step 35605499 load imb.: force 19.8% Step Time Lambda 35605500 712110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94600e+03 1.20581e+04 2.00696e+01 7.65884e+01 -9.13512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46819e+04 -1.52474e+04 -1.26180e+05 3.12943e+04 -9.48856e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 1.00083e+02 1.89017e-04 DD step 35605999 load imb.: force 21.2% Step Time Lambda 35606000 712120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16042e+03 1.23403e+04 1.96426e+01 6.06076e+01 -9.07850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53173e+04 -1.53957e+04 -1.25917e+05 3.10450e+04 -9.48721e+04 Temperature Pressure (bar) Constr. rmsd 2.96960e+02 -2.33281e+01 2.06327e-04 DD step 35606499 load imb.: force 19.5% Step Time Lambda 35606500 712130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95209e+03 1.21337e+04 2.20344e+01 5.63412e+01 -9.12906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44054e+04 -1.51227e+04 -1.25655e+05 3.19304e+04 -9.37242e+04 Temperature Pressure (bar) Constr. rmsd 3.05429e+02 -8.86683e+01 2.05765e-04 DD step 35606999 load imb.: force 20.8% Step Time Lambda 35607000 712140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00700e+03 1.22211e+04 4.00445e+01 4.66657e+01 -9.05476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52470e+04 -1.52567e+04 -1.25736e+05 3.17247e+04 -9.40117e+04 Temperature Pressure (bar) Constr. rmsd 3.03463e+02 6.11443e+01 1.96101e-04 DD step 35607499 load imb.: force 19.3% Step Time Lambda 35607500 712150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91110e+03 1.21210e+04 1.80918e+01 5.80418e+01 -9.06399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42790e+04 -1.50646e+04 -1.24875e+05 3.15783e+04 -9.32971e+04 Temperature Pressure (bar) Constr. rmsd 3.02061e+02 -2.68489e+01 1.94561e-04 DD step 35607999 load imb.: force 22.3% Step Time Lambda 35608000 712160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17870e+03 1.22860e+04 2.67252e+01 5.99491e+01 -9.12187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47588e+04 -1.52524e+04 -1.25678e+05 3.19692e+04 -9.37093e+04 Temperature Pressure (bar) Constr. rmsd 3.05801e+02 -1.48824e+01 1.94742e-04 DD step 35608499 load imb.: force 18.0% Step Time Lambda 35608500 712170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12223e+03 1.22625e+04 2.02158e+01 4.45597e+01 -9.07069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47064e+04 -1.53014e+04 -1.25265e+05 3.11282e+04 -9.41369e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 4.83879e+01 1.98962e-04 DD step 35608999 load imb.: force 19.4% Step Time Lambda 35609000 712180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10309e+03 1.22583e+04 3.00584e+01 8.16656e+01 -9.11096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50099e+04 -1.53019e+04 -1.25948e+05 3.09730e+04 -9.49753e+04 Temperature Pressure (bar) Constr. rmsd 2.96272e+02 3.77618e+00 2.11548e-04 DD step 35609499 load imb.: force 19.5% Step Time Lambda 35609500 712190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08567e+03 1.23440e+04 2.17231e+01 6.27002e+01 -9.09921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51343e+04 -1.52024e+04 -1.25815e+05 3.16623e+04 -9.41523e+04 Temperature Pressure (bar) Constr. rmsd 3.02865e+02 4.71345e+01 1.99499e-04 DD step 35609999 load imb.: force 19.3% Step Time Lambda 35610000 712200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30496e+03 1.22678e+04 1.98171e+01 6.17842e+01 -9.11862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50341e+04 -1.53034e+04 -1.25869e+05 3.13748e+04 -9.44945e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 -8.01372e+01 1.85261e-04 DD step 35610499 load imb.: force 17.2% Step Time Lambda 35610500 712210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01695e+03 1.22493e+04 1.56400e+01 5.99214e+01 -9.10332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50040e+04 -1.52550e+04 -1.25950e+05 3.14780e+04 -9.44723e+04 Temperature Pressure (bar) Constr. rmsd 3.01102e+02 8.84406e+01 2.00467e-04 DD step 35610999 load imb.: force 24.7% Step Time Lambda 35611000 712220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96323e+03 1.21761e+04 2.85659e+01 6.81369e+01 -9.17059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42829e+04 -1.51099e+04 -1.25863e+05 3.09876e+04 -9.48750e+04 Temperature Pressure (bar) Constr. rmsd 2.96412e+02 5.66736e-01 1.97446e-04 DD step 35611499 load imb.: force 17.3% Step Time Lambda 35611500 712230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88035e+03 1.21779e+04 1.73937e+01 7.47013e+01 -9.06895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53667e+04 -1.53115e+04 -1.26217e+05 3.13314e+04 -9.48860e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -3.63655e-01 1.92560e-04 DD step 35611999 load imb.: force 18.7% Step Time Lambda 35612000 712240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13336e+03 1.23794e+04 3.23937e+01 5.43396e+01 -9.12165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50592e+04 -1.54396e+04 -1.26116e+05 3.14438e+04 -9.46719e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 3.99620e+01 2.04023e-04 DD step 35612499 load imb.: force 18.5% Step Time Lambda 35612500 712250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98947e+03 1.21754e+04 2.13575e+01 6.90271e+01 -9.11052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48119e+04 -1.54036e+04 -1.26065e+05 3.12182e+04 -9.48472e+04 Temperature Pressure (bar) Constr. rmsd 2.98618e+02 2.26459e+01 1.85382e-04 DD step 35612999 load imb.: force 20.7% Step Time Lambda 35613000 712260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02321e+03 1.21492e+04 3.63952e+01 6.35167e+01 -9.15646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44036e+04 -1.52189e+04 -1.25915e+05 3.17167e+04 -9.41981e+04 Temperature Pressure (bar) Constr. rmsd 3.03386e+02 -9.53674e+00 2.09369e-04 DD step 35613499 load imb.: force 17.1% Step Time Lambda 35613500 712270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22212e+03 1.23634e+04 3.04109e+01 5.04711e+01 -9.11652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45761e+04 -1.53895e+04 -1.25464e+05 3.15682e+04 -9.38962e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 3.45664e+01 1.93862e-04 DD step 35613999 load imb.: force 19.5% Step Time Lambda 35614000 712280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13210e+03 1.22424e+04 3.44718e+01 5.98557e+01 -9.13349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48187e+04 -1.52546e+04 -1.25939e+05 3.11891e+04 -9.47502e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 -3.84906e+01 1.96587e-04 DD step 35614499 load imb.: force 19.4% Step Time Lambda 35614500 712290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10011e+03 1.22593e+04 3.51557e+01 5.57273e+01 -9.17067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50992e+04 -1.52942e+04 -1.26650e+05 3.15755e+04 -9.50743e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 -7.73271e+01 2.06574e-04 DD step 35614999 load imb.: force 18.5% Step Time Lambda 35615000 712300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03110e+03 1.22121e+04 2.93643e+01 6.31009e+01 -9.14579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42182e+04 -1.52337e+04 -1.25574e+05 3.11478e+04 -9.44263e+04 Temperature Pressure (bar) Constr. rmsd 2.97944e+02 -3.44495e+01 1.97058e-04 DD step 35615499 load imb.: force 17.4% Step Time Lambda 35615500 712310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94898e+03 1.20567e+04 2.52772e+01 7.00391e+01 -9.09521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43692e+04 -1.51301e+04 -1.25350e+05 3.11665e+04 -9.41838e+04 Temperature Pressure (bar) Constr. rmsd 2.98123e+02 -3.04522e+01 1.93657e-04 DD step 35615999 load imb.: force 19.3% Step Time Lambda 35616000 712320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18332e+03 1.21253e+04 3.72099e+01 4.39314e+01 -9.16405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40778e+04 -1.51038e+04 -1.25432e+05 3.12549e+04 -9.41775e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 5.65799e+00 1.89042e-04 DD step 35616499 load imb.: force 20.3% Step Time Lambda 35616500 712330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96692e+03 1.23098e+04 2.75705e+01 5.79437e+01 -9.13776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50934e+04 -1.53334e+04 -1.26442e+05 3.16419e+04 -9.48003e+04 Temperature Pressure (bar) Constr. rmsd 3.02670e+02 -8.28065e+01 1.95166e-04 DD step 35616999 load imb.: force 19.7% Step Time Lambda 35617000 712340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00749e+03 1.22717e+04 1.66685e+01 5.29984e+01 -9.13707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47383e+04 -1.52565e+04 -1.26017e+05 3.11256e+04 -9.48911e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 -7.72552e+01 1.85141e-04 DD step 35617499 load imb.: force 18.1% Step Time Lambda 35617500 712350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05215e+03 1.24406e+04 1.38694e+01 5.54133e+01 -9.15226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47160e+04 -1.54060e+04 -1.26083e+05 3.19583e+04 -9.41243e+04 Temperature Pressure (bar) Constr. rmsd 3.05697e+02 -3.92889e+01 2.08816e-04 DD step 35617999 load imb.: force 20.3% Step Time Lambda 35618000 712360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93187e+03 1.19788e+04 3.67041e+01 4.44949e+01 -9.10412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39999e+04 -1.51161e+04 -1.25165e+05 3.17166e+04 -9.34488e+04 Temperature Pressure (bar) Constr. rmsd 3.03385e+02 4.09787e+00 1.94218e-04 DD step 35618499 load imb.: force 19.4% Step Time Lambda 35618500 712370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08083e+03 1.21348e+04 2.30204e+01 5.23976e+01 -9.14449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45526e+04 -1.50967e+04 -1.25803e+05 3.09707e+04 -9.48326e+04 Temperature Pressure (bar) Constr. rmsd 2.96249e+02 -5.54117e+00 1.95950e-04 DD step 35618999 load imb.: force 19.3% Step Time Lambda 35619000 712380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86514e+03 1.21221e+04 2.33997e+01 6.63624e+01 -9.15228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48923e+04 -1.52090e+04 -1.26547e+05 3.10605e+04 -9.54866e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 -2.05251e+00 1.88435e-04 DD step 35619499 load imb.: force 17.8% Step Time Lambda 35619500 712390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88829e+03 1.23923e+04 2.17372e+01 4.65733e+01 -9.10772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52219e+04 -1.52513e+04 -1.26202e+05 3.16694e+04 -9.45321e+04 Temperature Pressure (bar) Constr. rmsd 3.02934e+02 1.06744e+01 1.96745e-04 DD step 35619999 load imb.: force 17.6% Step Time Lambda 35620000 712400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22522e+03 1.23517e+04 2.89035e+01 4.13322e+01 -9.09673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44570e+04 -1.52291e+04 -1.25006e+05 3.13150e+04 -9.36913e+04 Temperature Pressure (bar) Constr. rmsd 2.99543e+02 -8.86533e+01 1.93827e-04 DD step 35620499 load imb.: force 18.4% Step Time Lambda 35620500 712410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01991e+03 1.23930e+04 2.06795e+01 4.29426e+01 -9.09717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47761e+04 -1.52012e+04 -1.25472e+05 3.12856e+04 -9.41869e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 -4.46869e+01 1.97594e-04 Writing checkpoint, step 35620610 at Fri Nov 28 11:17:35 2014 DD step 35620999 load imb.: force 16.8% Step Time Lambda 35621000 712420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12606e+03 1.25001e+04 2.82493e+01 5.20507e+01 -9.13826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50001e+04 -1.53871e+04 -1.26063e+05 3.16856e+04 -9.43778e+04 Temperature Pressure (bar) Constr. rmsd 3.03088e+02 -7.10839e+01 1.91057e-04 DD step 35621499 load imb.: force 15.6% Step Time Lambda 35621500 712430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07265e+03 1.22722e+04 2.67322e+01 4.08505e+01 -9.14685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35898e+04 -1.51563e+04 -1.24802e+05 3.16220e+04 -9.31801e+04 Temperature Pressure (bar) Constr. rmsd 3.02479e+02 -7.83744e+00 1.92325e-04 DD step 35621999 load imb.: force 20.0% Step Time Lambda 35622000 712440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29765e+03 1.25066e+04 2.41481e+01 6.57510e+01 -9.14255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51924e+04 -1.54046e+04 -1.26128e+05 3.15535e+04 -9.45748e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 -3.13358e+01 1.94834e-04 DD step 35622499 load imb.: force 19.4% Step Time Lambda 35622500 712450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08484e+03 1.22818e+04 3.06674e+01 6.50782e+01 -9.11067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46499e+04 -1.52511e+04 -1.25545e+05 3.10514e+04 -9.44939e+04 Temperature Pressure (bar) Constr. rmsd 2.97022e+02 4.30771e+01 2.03609e-04 DD step 35622999 load imb.: force 20.0% Step Time Lambda 35623000 712460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18064e+03 1.24179e+04 4.02934e+01 6.64490e+01 -9.12890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53275e+04 -1.53780e+04 -1.26289e+05 3.12930e+04 -9.49964e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 9.48371e+01 1.95698e-04 DD step 35623499 load imb.: force 20.6% Step Time Lambda 35623500 712470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97413e+03 1.23289e+04 2.53426e+01 7.55307e+01 -9.09559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45448e+04 -1.52039e+04 -1.25301e+05 3.15817e+04 -9.37190e+04 Temperature Pressure (bar) Constr. rmsd 3.02094e+02 -3.18676e+01 1.93601e-04 DD step 35623999 load imb.: force 21.5% Step Time Lambda 35624000 712480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04147e+03 1.22298e+04 3.23091e+01 5.63768e+01 -9.17104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38077e+04 -1.51239e+04 -1.25282e+05 3.16303e+04 -9.36518e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 -8.70829e+00 1.85490e-04 DD step 35624499 load imb.: force 18.5% Step Time Lambda 35624500 712490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01285e+03 1.22470e+04 2.44599e+01 7.18932e+01 -9.09585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46968e+04 -1.52226e+04 -1.25522e+05 3.09678e+04 -9.45539e+04 Temperature Pressure (bar) Constr. rmsd 2.96222e+02 6.32198e+01 2.04978e-04 DD step 35624999 load imb.: force 20.0% Step Time Lambda 35625000 712500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00069e+03 1.22792e+04 3.95679e+01 3.93191e+01 -9.16865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49120e+04 -1.52407e+04 -1.26480e+05 3.09147e+04 -9.55657e+04 Temperature Pressure (bar) Constr. rmsd 2.95714e+02 6.51077e+01 1.95989e-04 DD step 35625499 load imb.: force 20.9% Step Time Lambda 35625500 712510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85337e+03 1.21808e+04 3.36284e+01 3.85689e+01 -9.07383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46629e+04 -1.51324e+04 -1.25427e+05 3.09738e+04 -9.44535e+04 Temperature Pressure (bar) Constr. rmsd 2.96279e+02 -5.12063e+01 2.07873e-04 DD step 35625999 load imb.: force 19.2% Step Time Lambda 35626000 712520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00130e+03 1.20947e+04 2.89608e+01 6.14383e+01 -9.12159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44936e+04 -1.52077e+04 -1.25731e+05 3.11786e+04 -9.45521e+04 Temperature Pressure (bar) Constr. rmsd 2.98239e+02 3.45676e+01 1.97253e-04 DD step 35626499 load imb.: force 17.0% Step Time Lambda 35626500 712530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05926e+03 1.21881e+04 2.60374e+01 6.06985e+01 -9.14155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37941e+04 -1.51140e+04 -1.24989e+05 3.19889e+04 -9.30005e+04 Temperature Pressure (bar) Constr. rmsd 3.05990e+02 -4.24203e+01 1.94876e-04 DD step 35626999 load imb.: force 21.5% Step Time Lambda 35627000 712540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12835e+03 1.22415e+04 2.78441e+01 5.28737e+01 -9.08531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.52145e+04 -1.25033e+05 3.13591e+04 -9.36736e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 -3.39421e+00 1.84633e-04 DD step 35627499 load imb.: force 18.9% Step Time Lambda 35627500 712550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12345e+03 1.22936e+04 1.84313e+01 5.99126e+01 -9.10719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47765e+04 -1.53063e+04 -1.25659e+05 3.16253e+04 -9.40339e+04 Temperature Pressure (bar) Constr. rmsd 3.02511e+02 1.04623e+01 1.96435e-04 DD step 35627999 load imb.: force 20.3% Step Time Lambda 35628000 712560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08110e+03 1.24130e+04 3.38317e+01 7.16499e+01 -9.14296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48588e+04 -1.52995e+04 -1.25988e+05 3.17424e+04 -9.42459e+04 Temperature Pressure (bar) Constr. rmsd 3.03632e+02 1.10809e+01 1.98533e-04 DD step 35628499 load imb.: force 23.8% Step Time Lambda 35628500 712570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10791e+03 1.23515e+04 4.77389e+01 8.56915e+01 -9.09320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48293e+04 -1.53753e+04 -1.25544e+05 3.16824e+04 -9.38613e+04 Temperature Pressure (bar) Constr. rmsd 3.03058e+02 -4.39880e+01 1.89592e-04 DD step 35628999 load imb.: force 19.5% Step Time Lambda 35629000 712580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85322e+03 1.24056e+04 2.62629e+01 8.34903e+01 -9.16878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45298e+04 -1.52321e+04 -1.26081e+05 3.12101e+04 -9.48710e+04 Temperature Pressure (bar) Constr. rmsd 2.98540e+02 -8.68788e+01 2.00247e-04 DD step 35629499 load imb.: force 17.7% Step Time Lambda 35629500 712590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12767e+03 1.21371e+04 2.89215e+01 4.98731e+01 -9.11713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37190e+04 -1.51222e+04 -1.24669e+05 3.17770e+04 -9.28919e+04 Temperature Pressure (bar) Constr. rmsd 3.03963e+02 -6.82264e+01 1.94964e-04 DD step 35629999 load imb.: force 22.1% Step Time Lambda 35630000 712600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35790e+03 1.23654e+04 3.95962e+01 5.14904e+01 -9.13323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48099e+04 -1.52663e+04 -1.25594e+05 3.13347e+04 -9.42593e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 -4.68036e+00 2.03113e-04 DD step 35630499 load imb.: force 18.7% Step Time Lambda 35630500 712610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25437e+03 1.22487e+04 2.66542e+01 4.64144e+01 -9.06774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49352e+04 -1.53211e+04 -1.25358e+05 3.11966e+04 -9.41610e+04 Temperature Pressure (bar) Constr. rmsd 2.98410e+02 -1.77817e+01 1.92975e-04 DD step 35630999 load imb.: force 18.4% Step Time Lambda 35631000 712620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07797e+03 1.21123e+04 3.47522e+01 6.10597e+01 -9.15580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41916e+04 -1.51699e+04 -1.25633e+05 3.13285e+04 -9.43049e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 -3.82083e+01 2.00192e-04 DD step 35631499 load imb.: force 17.7% Step Time Lambda 35631500 712630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08860e+03 1.22376e+04 3.27391e+01 4.39311e+01 -9.14792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44967e+04 -1.52134e+04 -1.25786e+05 3.14459e+04 -9.43405e+04 Temperature Pressure (bar) Constr. rmsd 3.00795e+02 -4.10379e+01 2.05863e-04 DD step 35631999 load imb.: force 20.0% Step Time Lambda 35632000 712640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17451e+03 1.21031e+04 3.36264e+01 5.92855e+01 -9.12011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48373e+04 -1.52230e+04 -1.25891e+05 3.13106e+04 -9.45801e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 -2.98952e+00 1.97481e-04 DD step 35632499 load imb.: force 19.2% Step Time Lambda 35632500 712650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09265e+03 1.23141e+04 2.85376e+01 7.97501e+01 -9.15161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48697e+04 -1.53263e+04 -1.26197e+05 3.16070e+04 -9.45901e+04 Temperature Pressure (bar) Constr. rmsd 3.02336e+02 1.34409e+01 1.96287e-04 DD step 35632999 load imb.: force 18.8% Step Time Lambda 35633000 712660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93007e+03 1.20210e+04 3.02015e+01 6.75653e+01 -9.07811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44762e+04 -1.50822e+04 -1.25291e+05 3.13764e+04 -9.39142e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 7.87578e+01 2.01289e-04 DD step 35633499 load imb.: force 17.3% Step Time Lambda 35633500 712670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99574e+03 1.21662e+04 2.80252e+01 4.36109e+01 -9.13436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50319e+04 -1.52004e+04 -1.26342e+05 3.20318e+04 -9.43105e+04 Temperature Pressure (bar) Constr. rmsd 3.06400e+02 -6.10585e+01 2.07667e-04 DD step 35633999 load imb.: force 18.9% Step Time Lambda 35634000 712680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98017e+03 1.24852e+04 2.89442e+01 5.20253e+01 -9.12306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51659e+04 -1.53159e+04 -1.26166e+05 3.14534e+04 -9.47126e+04 Temperature Pressure (bar) Constr. rmsd 3.00867e+02 -1.01105e+02 1.93795e-04 DD step 35634499 load imb.: force 19.5% Step Time Lambda 35634500 712690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05893e+03 1.22314e+04 4.32030e+01 5.66499e+01 -9.17584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43739e+04 -1.51523e+04 -1.25894e+05 3.08369e+04 -9.50575e+04 Temperature Pressure (bar) Constr. rmsd 2.94970e+02 -3.75534e+01 1.96487e-04 DD step 35634999 load imb.: force 21.1% Step Time Lambda 35635000 712700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87862e+03 1.24252e+04 3.36948e+01 6.82081e+01 -9.15423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49972e+04 -1.52446e+04 -1.26378e+05 3.16245e+04 -9.47538e+04 Temperature Pressure (bar) Constr. rmsd 3.02504e+02 -1.58889e+01 1.96829e-04 DD step 35635499 load imb.: force 22.2% Step Time Lambda 35635500 712710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14064e+03 1.22935e+04 2.56329e+01 7.36316e+01 -9.12562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49834e+04 -1.53370e+04 -1.26043e+05 3.17152e+04 -9.43280e+04 Temperature Pressure (bar) Constr. rmsd 3.03371e+02 3.04809e+01 2.12499e-04 DD step 35635999 load imb.: force 19.7% Step Time Lambda 35636000 712720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03910e+03 1.23487e+04 4.93220e+01 5.13007e+01 -9.12860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46382e+04 -1.53764e+04 -1.25812e+05 3.13884e+04 -9.44238e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 2.20238e+01 2.01276e-04 DD step 35636499 load imb.: force 19.5% Step Time Lambda 35636500 712730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94349e+03 1.24979e+04 2.63995e+01 6.31450e+01 -9.11742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51946e+04 -1.53266e+04 -1.26164e+05 3.13201e+04 -9.48444e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 -7.55145e+01 2.06285e-04 DD step 35636999 load imb.: force 20.9% Step Time Lambda 35637000 712740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12384e+03 1.22933e+04 3.31269e+01 4.84253e+01 -9.10119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50764e+04 -1.52487e+04 -1.25838e+05 3.11433e+04 -9.46950e+04 Temperature Pressure (bar) Constr. rmsd 2.97901e+02 4.81735e+01 1.97489e-04 DD step 35637499 load imb.: force 17.1% Step Time Lambda 35637500 712750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18340e+03 1.22773e+04 3.12737e+01 4.89220e+01 -9.16768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46137e+04 -1.51936e+04 -1.25943e+05 3.12460e+04 -9.46972e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 1.35193e+01 2.01113e-04 DD step 35637999 load imb.: force 19.2% Step Time Lambda 35638000 712760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04226e+03 1.22332e+04 2.63432e+01 6.09101e+01 -9.16254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48125e+04 -1.53561e+04 -1.26431e+05 3.08543e+04 -9.55769e+04 Temperature Pressure (bar) Constr. rmsd 2.95137e+02 2.81060e+01 1.84065e-04 DD step 35638499 load imb.: force 17.9% Step Time Lambda 35638500 712770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07160e+03 1.22527e+04 4.12136e+01 4.97501e+01 -9.14028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47838e+04 -1.52895e+04 -1.26061e+05 3.21002e+04 -9.39607e+04 Temperature Pressure (bar) Constr. rmsd 3.07054e+02 8.66256e+01 1.95998e-04 DD step 35638999 load imb.: force 16.7% Step Time Lambda 35639000 712780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12634e+03 1.20017e+04 2.78126e+01 6.61447e+01 -9.15195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43203e+04 -1.53673e+04 -1.25985e+05 3.17471e+04 -9.42380e+04 Temperature Pressure (bar) Constr. rmsd 3.03677e+02 -3.51455e+01 1.96614e-04 DD step 35639499 load imb.: force 18.3% Step Time Lambda 35639500 712790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26292e+03 1.23146e+04 3.10320e+01 7.14832e+01 -9.10738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48097e+04 -1.55269e+04 -1.25730e+05 3.12597e+04 -9.44706e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 4.82085e+00 1.88982e-04 DD step 35639999 load imb.: force 18.4% Step Time Lambda 35640000 712800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31244e+03 1.21074e+04 3.19659e+01 4.71538e+01 -9.13275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46926e+04 -1.53706e+04 -1.25892e+05 3.12224e+04 -9.46693e+04 Temperature Pressure (bar) Constr. rmsd 2.98658e+02 -1.38137e+01 1.93870e-04 DD step 35640499 load imb.: force 19.7% Step Time Lambda 35640500 712810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98844e+03 1.22509e+04 4.46418e+01 5.30767e+01 -9.13184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46352e+04 -1.53316e+04 -1.25948e+05 3.12840e+04 -9.46641e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 -1.11211e+02 1.94993e-04 DD step 35640999 load imb.: force 18.8% Step Time Lambda 35641000 712820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22488e+03 1.22777e+04 3.34294e+01 3.90176e+01 -9.18148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48896e+04 -1.54982e+04 -1.26627e+05 3.15541e+04 -9.50734e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 6.96489e+01 1.95687e-04 DD step 35641499 load imb.: force 22.1% Step Time Lambda 35641500 712830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20481e+03 1.23979e+04 2.62785e+01 5.48786e+01 -9.10151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43338e+04 -1.53087e+04 -1.24974e+05 3.14657e+04 -9.35080e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 4.93698e+01 1.85517e-04 DD step 35641999 load imb.: force 15.7% Step Time Lambda 35642000 712840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08194e+03 1.21150e+04 3.16748e+01 6.67539e+01 -9.17238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45780e+04 -1.51304e+04 -1.26137e+05 3.17090e+04 -9.44279e+04 Temperature Pressure (bar) Constr. rmsd 3.03312e+02 5.83973e+01 1.96453e-04 DD step 35642499 load imb.: force 19.2% Step Time Lambda 35642500 712850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32130e+03 1.22449e+04 2.61837e+01 6.27547e+01 -9.12443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46186e+04 -1.53134e+04 -1.25521e+05 3.09752e+04 -9.45461e+04 Temperature Pressure (bar) Constr. rmsd 2.96292e+02 4.49225e+01 1.80334e-04 DD step 35642999 load imb.: force 17.9% Step Time Lambda 35643000 712860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11718e+03 1.23391e+04 3.63911e+01 5.10425e+01 -9.11352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45651e+04 -1.53068e+04 -1.25463e+05 3.09981e+04 -9.44654e+04 Temperature Pressure (bar) Constr. rmsd 2.96512e+02 -7.73979e-01 1.82634e-04 DD step 35643499 load imb.: force 18.9% Step Time Lambda 35643500 712870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19575e+03 1.24074e+04 2.77458e+01 6.00936e+01 -9.14047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53428e+04 -1.54031e+04 -1.26460e+05 3.13170e+04 -9.51427e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 -4.12087e+01 1.92240e-04 DD step 35643999 load imb.: force 18.3% Step Time Lambda 35644000 712880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21223e+03 1.24016e+04 4.02195e+01 9.37610e+01 -9.12052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47229e+04 -1.52968e+04 -1.25477e+05 3.13637e+04 -9.41134e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -1.18687e+02 1.95017e-04 DD step 35644499 load imb.: force 18.1% Step Time Lambda 35644500 712890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99722e+03 1.24265e+04 2.95526e+01 5.36701e+01 -9.13177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47657e+04 -1.53607e+04 -1.25937e+05 3.17052e+04 -9.42320e+04 Temperature Pressure (bar) Constr. rmsd 3.03275e+02 5.04427e+01 2.02349e-04 DD step 35644999 load imb.: force 16.6% Step Time Lambda 35645000 712900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04921e+03 1.22654e+04 3.35854e+01 5.48787e+01 -9.12362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46213e+04 -1.52215e+04 -1.25676e+05 3.11287e+04 -9.45472e+04 Temperature Pressure (bar) Constr. rmsd 2.97762e+02 1.90498e+01 1.90554e-04 DD step 35645499 load imb.: force 19.8% Step Time Lambda 35645500 712910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15567e+03 1.21221e+04 2.25938e+01 5.06157e+01 -9.06835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50410e+04 -1.52042e+04 -1.25578e+05 3.10855e+04 -9.44923e+04 Temperature Pressure (bar) Constr. rmsd 2.97348e+02 6.30827e+01 1.92182e-04 DD step 35645999 load imb.: force 19.7% Step Time Lambda 35646000 712920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04009e+03 1.22162e+04 2.75942e+01 5.61216e+01 -9.11922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44054e+04 -1.52439e+04 -1.25502e+05 3.14579e+04 -9.40436e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 -4.21023e+01 1.94076e-04 DD step 35646499 load imb.: force 18.7% Step Time Lambda 35646500 712930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95633e+03 1.22268e+04 3.68968e+01 6.21260e+01 -9.05750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48451e+04 -1.52424e+04 -1.25380e+05 3.15016e+04 -9.38787e+04 Temperature Pressure (bar) Constr. rmsd 3.01328e+02 -2.39485e+01 1.91136e-04 DD step 35646999 load imb.: force 21.3% Step Time Lambda 35647000 712940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19895e+03 1.22365e+04 3.52131e+01 5.25730e+01 -9.11158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50424e+04 -1.51006e+04 -1.25736e+05 3.17948e+04 -9.39407e+04 Temperature Pressure (bar) Constr. rmsd 3.04133e+02 5.46215e+01 1.90356e-04 DD step 35647499 load imb.: force 18.0% Step Time Lambda 35647500 712950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03915e+03 1.21240e+04 3.29936e+01 7.52714e+01 -9.15185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43322e+04 -1.53043e+04 -1.25884e+05 3.16638e+04 -9.42199e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 3.63023e+01 2.05834e-04 DD step 35647999 load imb.: force 17.5% Step Time Lambda 35648000 712960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88161e+03 1.22583e+04 2.90222e+01 4.94707e+01 -9.11562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52054e+04 -1.50397e+04 -1.26183e+05 3.09885e+04 -9.51943e+04 Temperature Pressure (bar) Constr. rmsd 2.96420e+02 1.10807e+01 2.03193e-04 DD step 35648499 load imb.: force 20.6% Step Time Lambda 35648500 712970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07040e+03 1.22234e+04 3.89891e+01 6.00135e+01 -9.11608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44011e+04 -1.53473e+04 -1.25516e+05 3.15624e+04 -9.39540e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 4.08723e+01 1.99865e-04 DD step 35648999 load imb.: force 20.1% Step Time Lambda 35649000 712980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84195e+03 1.22711e+04 2.75411e+01 7.39977e+01 -9.06530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46607e+04 -1.52256e+04 -1.25325e+05 3.16044e+04 -9.37204e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 -3.55382e+01 1.98243e-04 DD step 35649499 load imb.: force 20.8% Step Time Lambda 35649500 712990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08122e+03 1.22622e+04 3.75712e+01 9.49921e+01 -9.11733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49520e+04 -1.52914e+04 -1.25941e+05 3.13842e+04 -9.45565e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 -7.03839e+01 2.04888e-04 DD step 35649999 load imb.: force 20.0% Step Time Lambda 35650000 713000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05274e+03 1.21001e+04 2.98925e+01 6.28982e+01 -9.12820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48364e+04 -1.51888e+04 -1.26062e+05 3.14768e+04 -9.45848e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 -2.98451e+01 1.96243e-04 DD step 35650499 load imb.: force 18.0% Step Time Lambda 35650500 713010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99607e+03 1.22294e+04 2.63787e+01 5.53478e+01 -9.11821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40122e+04 -1.53382e+04 -1.25225e+05 3.09814e+04 -9.42439e+04 Temperature Pressure (bar) Constr. rmsd 2.96352e+02 -3.59963e+01 1.99600e-04 DD step 35650999 load imb.: force 21.2% Step Time Lambda 35651000 713020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01074e+03 1.22335e+04 3.37440e+01 6.52815e+01 -9.12873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46267e+04 -1.51301e+04 -1.25701e+05 3.17524e+04 -9.39484e+04 Temperature Pressure (bar) Constr. rmsd 3.03727e+02 -8.19130e+00 2.16019e-04 DD step 35651499 load imb.: force 19.9% Step Time Lambda 35651500 713030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09615e+03 1.24236e+04 2.98556e+01 7.75472e+01 -9.02132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55781e+04 -1.53978e+04 -1.25562e+05 3.09188e+04 -9.46432e+04 Temperature Pressure (bar) Constr. rmsd 2.95753e+02 -6.42166e+01 1.91089e-04 DD step 35651999 load imb.: force 17.3% Step Time Lambda 35652000 713040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25247e+03 1.22021e+04 1.79235e+01 4.39809e+01 -9.09191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52573e+04 -1.54084e+04 -1.26068e+05 3.14228e+04 -9.46456e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 3.29316e+01 1.96763e-04 DD step 35652499 load imb.: force 18.3% Step Time Lambda 35652500 713050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95599e+03 1.24579e+04 5.50665e+01 7.17262e+01 -9.11425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47817e+04 -1.53619e+04 -1.25746e+05 3.16437e+04 -9.41018e+04 Temperature Pressure (bar) Constr. rmsd 3.02687e+02 -8.82770e+01 1.97241e-04 DD step 35652999 load imb.: force 21.5% Step Time Lambda 35653000 713060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05989e+03 1.24545e+04 3.31226e+01 6.41489e+01 -9.13030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49246e+04 -1.54159e+04 -1.26032e+05 3.18184e+04 -9.42134e+04 Temperature Pressure (bar) Constr. rmsd 3.04359e+02 -5.38675e+01 1.97283e-04 DD step 35653499 load imb.: force 21.2% Step Time Lambda 35653500 713070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03806e+03 1.22931e+04 3.21819e+01 8.17093e+01 -9.08437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53010e+04 -1.54462e+04 -1.26146e+05 3.16900e+04 -9.44558e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 8.06712e+01 2.09665e-04 DD step 35653999 load imb.: force 17.1% Step Time Lambda 35654000 713080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10219e+03 1.22306e+04 2.93583e+01 4.99420e+01 -9.13721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42611e+04 -1.51678e+04 -1.25389e+05 3.15638e+04 -9.38252e+04 Temperature Pressure (bar) Constr. rmsd 3.01923e+02 -1.10569e+02 1.90427e-04 DD step 35654499 load imb.: force 17.7% Step Time Lambda 35654500 713090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00813e+03 1.20567e+04 2.59412e+01 5.67222e+01 -9.05251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44848e+04 -1.51560e+04 -1.25018e+05 3.17217e+04 -9.32967e+04 Temperature Pressure (bar) Constr. rmsd 3.03433e+02 1.69988e+01 1.92469e-04 DD step 35654999 load imb.: force 17.5% Step Time Lambda 35655000 713100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06488e+03 1.23360e+04 1.74847e+01 5.52027e+01 -9.14438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47903e+04 -1.52610e+04 -1.26022e+05 3.08478e+04 -9.51737e+04 Temperature Pressure (bar) Constr. rmsd 2.95074e+02 -1.42567e+02 1.97876e-04 DD step 35655499 load imb.: force 19.2% Step Time Lambda 35655500 713110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07770e+03 1.22801e+04 2.75129e+01 5.71333e+01 -9.13325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43779e+04 -1.52979e+04 -1.25566e+05 3.13852e+04 -9.41807e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 3.64387e+01 1.91107e-04 DD step 35655999 load imb.: force 19.9% Step Time Lambda 35656000 713120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20882e+03 1.21866e+04 2.67187e+01 7.08684e+01 -9.17652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49681e+04 -1.53069e+04 -1.26547e+05 3.16489e+04 -9.48983e+04 Temperature Pressure (bar) Constr. rmsd 3.02737e+02 -1.21459e+01 2.07617e-04 DD step 35656499 load imb.: force 22.4% Step Time Lambda 35656500 713130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01201e+03 1.20425e+04 2.63501e+01 4.89338e+01 -9.12647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39021e+04 -1.49934e+04 -1.25030e+05 3.11948e+04 -9.38356e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 9.63708e+00 1.89151e-04 DD step 35656999 load imb.: force 19.1% Step Time Lambda 35657000 713140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90582e+03 1.22303e+04 2.95485e+01 6.96076e+01 -9.09600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47842e+04 -1.52724e+04 -1.25781e+05 3.12946e+04 -9.44867e+04 Temperature Pressure (bar) Constr. rmsd 2.99348e+02 4.52758e+01 1.96773e-04 DD step 35657499 load imb.: force 21.1% Step Time Lambda 35657500 713150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10270e+03 1.24031e+04 3.46191e+01 7.46478e+01 -9.14652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54282e+04 -1.53187e+04 -1.26597e+05 3.13073e+04 -9.52897e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 -5.34287e+00 1.95734e-04 DD step 35657999 load imb.: force 19.6% Step Time Lambda 35658000 713160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24441e+03 1.22163e+04 3.89220e+01 6.89095e+01 -9.09809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52242e+04 -1.53872e+04 -1.26024e+05 3.13339e+04 -9.46899e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 4.62377e+01 1.87272e-04 DD step 35658499 load imb.: force 18.4% Step Time Lambda 35658500 713170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88685e+03 1.23285e+04 2.88001e+01 6.54000e+01 -9.12361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49589e+04 -1.52726e+04 -1.26158e+05 3.19227e+04 -9.42354e+04 Temperature Pressure (bar) Constr. rmsd 3.05356e+02 6.19201e+01 2.13959e-04 DD step 35658999 load imb.: force 18.8% Step Time Lambda 35659000 713180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16424e+03 1.23305e+04 3.22856e+01 5.81075e+01 -9.12324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49628e+04 -1.53681e+04 -1.25978e+05 3.15983e+04 -9.43799e+04 Temperature Pressure (bar) Constr. rmsd 3.02253e+02 2.71524e+01 2.02597e-04 DD step 35659499 load imb.: force 21.1% Step Time Lambda 35659500 713190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16050e+03 1.23952e+04 2.60511e+01 4.72664e+01 -9.09717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50155e+04 -1.54064e+04 -1.25765e+05 3.12465e+04 -9.45181e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 4.66409e+01 1.94461e-04 DD step 35659999 load imb.: force 17.8% Step Time Lambda 35660000 713200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19581e+03 1.22592e+04 2.34867e+01 5.77294e+01 -9.12271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44629e+04 -1.53647e+04 -1.25518e+05 3.15407e+04 -9.39778e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 -3.75514e+01 1.95908e-04 DD step 35660499 load imb.: force 18.9% Step Time Lambda 35660500 713210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18618e+03 1.23905e+04 2.57190e+01 6.89141e+01 -9.12399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48452e+04 -1.53867e+04 -1.25800e+05 3.15824e+04 -9.42181e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 2.27879e+01 1.97040e-04 DD step 35660999 load imb.: force 18.0% Step Time Lambda 35661000 713220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00879e+03 1.22437e+04 2.63059e+01 4.40024e+01 -9.16107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45959e+04 -1.53171e+04 -1.26201e+05 3.14373e+04 -9.47636e+04 Temperature Pressure (bar) Constr. rmsd 3.00713e+02 4.70682e+01 2.04484e-04 DD step 35661499 load imb.: force 19.0% Step Time Lambda 35661500 713230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20667e+03 1.23358e+04 2.03028e+01 6.88747e+01 -9.10211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57535e+04 -1.53511e+04 -1.26494e+05 3.11268e+04 -9.53673e+04 Temperature Pressure (bar) Constr. rmsd 2.97743e+02 3.84465e+01 2.03422e-04 DD step 35661999 load imb.: force 20.1% Step Time Lambda 35662000 713240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99960e+03 1.22373e+04 3.11446e+01 6.58804e+01 -9.08974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50786e+04 -1.52420e+04 -1.25884e+05 3.15936e+04 -9.42904e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 6.51233e+01 1.97061e-04 DD step 35662499 load imb.: force 21.2% Step Time Lambda 35662500 713250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01906e+03 1.21197e+04 3.14530e+01 4.88500e+01 -9.10710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49194e+04 -1.51669e+04 -1.25938e+05 3.15275e+04 -9.44107e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 -8.08470e+01 1.98446e-04 DD step 35662999 load imb.: force 19.6% Step Time Lambda 35663000 713260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06558e+03 1.22341e+04 5.17230e+01 6.89224e+01 -9.06869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48620e+04 -1.53130e+04 -1.25442e+05 3.13164e+04 -9.41252e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 2.78980e+01 2.03086e-04 DD step 35663499 load imb.: force 19.3% Step Time Lambda 35663500 713270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15442e+03 1.21697e+04 3.59516e+01 5.35404e+01 -9.10664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46924e+04 -1.52233e+04 -1.25568e+05 3.13775e+04 -9.41909e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 -6.42639e+01 1.87839e-04 DD step 35663999 load imb.: force 18.2% Step Time Lambda 35664000 713280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19108e+03 1.23553e+04 3.12331e+01 5.34448e+01 -9.10536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47329e+04 -1.53429e+04 -1.25498e+05 3.10865e+04 -9.44118e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 2.13828e+01 1.99193e-04 DD step 35664499 load imb.: force 19.3% Step Time Lambda 35664500 713290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08664e+03 1.22464e+04 1.64840e+01 5.56028e+01 -9.13350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50226e+04 -1.53290e+04 -1.26281e+05 3.13263e+04 -9.49551e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 2.67787e+01 1.87061e-04 DD step 35664999 load imb.: force 18.7% Step Time Lambda 35665000 713300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11696e+03 1.21835e+04 2.71997e+01 8.16715e+01 -9.14481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49815e+04 -1.52325e+04 -1.26253e+05 3.13248e+04 -9.49279e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -2.63670e+01 1.99693e-04 DD step 35665499 load imb.: force 16.6% Step Time Lambda 35665500 713310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20954e+03 1.20114e+04 4.41179e+01 5.49938e+01 -9.11327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48352e+04 -1.52652e+04 -1.25913e+05 3.09219e+04 -9.49912e+04 Temperature Pressure (bar) Constr. rmsd 2.95783e+02 -2.76694e+01 1.95751e-04 DD step 35665999 load imb.: force 16.7% Step Time Lambda 35666000 713320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93780e+03 1.22479e+04 2.82753e+01 5.55280e+01 -9.15619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45850e+04 -1.53383e+04 -1.26216e+05 3.19582e+04 -9.42575e+04 Temperature Pressure (bar) Constr. rmsd 3.05695e+02 -7.49185e+01 2.01592e-04 DD step 35666499 load imb.: force 18.2% Step Time Lambda 35666500 713330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10622e+03 1.20500e+04 2.61233e+01 6.71870e+01 -9.08876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47020e+04 -1.49936e+04 -1.25334e+05 3.14090e+04 -9.39246e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 1.86239e+01 2.00397e-04 DD step 35666999 load imb.: force 17.6% Step Time Lambda 35667000 713340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32440e+03 1.21174e+04 1.49634e+01 6.83357e+01 -9.11453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45049e+04 -1.52047e+04 -1.25330e+05 3.16814e+04 -9.36484e+04 Temperature Pressure (bar) Constr. rmsd 3.03048e+02 3.02664e+01 2.13283e-04 DD step 35667499 load imb.: force 17.6% Step Time Lambda 35667500 713350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20788e+03 1.20269e+04 2.13876e+01 7.31686e+01 -9.10485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40348e+04 -1.51817e+04 -1.24936e+05 3.11605e+04 -9.37751e+04 Temperature Pressure (bar) Constr. rmsd 2.98065e+02 -2.39476e+00 1.97499e-04 DD step 35667999 load imb.: force 19.7% Step Time Lambda 35668000 713360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25526e+03 1.23539e+04 3.66365e+01 4.63153e+01 -9.17621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50507e+04 -1.53977e+04 -1.26518e+05 3.13659e+04 -9.51525e+04 Temperature Pressure (bar) Constr. rmsd 3.00030e+02 -7.45547e+00 1.99549e-04 DD step 35668499 load imb.: force 19.2% Step Time Lambda 35668500 713370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20690e+03 1.23614e+04 1.68510e+01 6.66688e+01 -9.14707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48361e+04 -1.53246e+04 -1.25980e+05 3.09089e+04 -9.50707e+04 Temperature Pressure (bar) Constr. rmsd 2.95659e+02 2.40035e+01 1.95279e-04 DD step 35668999 load imb.: force 19.1% Step Time Lambda 35669000 713380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19911e+03 1.22916e+04 3.49217e+01 6.14859e+01 -9.09470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49573e+04 -1.54264e+04 -1.25744e+05 3.14562e+04 -9.42873e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 4.49952e+01 1.97593e-04 DD step 35669499 load imb.: force 17.1% Step Time Lambda 35669500 713390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10025e+03 1.22255e+04 1.70642e+01 6.29962e+01 -9.19211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41930e+04 -1.51985e+04 -1.25907e+05 3.17447e+04 -9.41622e+04 Temperature Pressure (bar) Constr. rmsd 3.03654e+02 -6.15730e+01 2.07049e-04 DD step 35669999 load imb.: force 24.2% Step Time Lambda 35670000 713400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00847e+03 1.21454e+04 2.94920e+01 5.21344e+01 -9.12195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48052e+04 -1.52255e+04 -1.26015e+05 3.11991e+04 -9.48155e+04 Temperature Pressure (bar) Constr. rmsd 2.98434e+02 4.39284e+01 1.92732e-04 DD step 35670499 load imb.: force 20.4% Step Time Lambda 35670500 713410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82837e+03 1.24076e+04 3.97567e+01 6.19033e+01 -9.06638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54213e+04 -1.52048e+04 -1.25952e+05 3.13459e+04 -9.46064e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 1.71743e+02 1.96275e-04 DD step 35670999 load imb.: force 18.6% Step Time Lambda 35671000 713420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17746e+03 1.21121e+04 4.44365e+01 5.47771e+01 -9.13643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46891e+04 -1.53204e+04 -1.25985e+05 3.16844e+04 -9.43007e+04 Temperature Pressure (bar) Constr. rmsd 3.03076e+02 -2.64732e+01 1.97143e-04 DD step 35671499 load imb.: force 19.3% Step Time Lambda 35671500 713430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12976e+03 1.21101e+04 2.81284e+01 6.72512e+01 -9.14632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42021e+04 -1.51642e+04 -1.25494e+05 3.15672e+04 -9.39270e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 2.20615e+01 1.91492e-04 DD step 35671999 load imb.: force 19.7% Step Time Lambda 35672000 713440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09804e+03 1.24249e+04 4.28182e+01 5.42560e+01 -9.09001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52239e+04 -1.53434e+04 -1.25847e+05 3.14040e+04 -9.44434e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 3.69843e+01 1.91445e-04 DD step 35672499 load imb.: force 19.6% Step Time Lambda 35672500 713450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04540e+03 1.23081e+04 2.30979e+01 5.88918e+01 -9.08020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55685e+04 -1.53280e+04 -1.26263e+05 3.16643e+04 -9.45988e+04 Temperature Pressure (bar) Constr. rmsd 3.02884e+02 -5.30324e+00 1.95510e-04 DD step 35672999 load imb.: force 21.7% Step Time Lambda 35673000 713460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09160e+03 1.22129e+04 2.58757e+01 6.09858e+01 -9.17527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44687e+04 -1.51818e+04 -1.26012e+05 3.09744e+04 -9.50374e+04 Temperature Pressure (bar) Constr. rmsd 2.96285e+02 -6.31782e+01 1.92656e-04 DD step 35673499 load imb.: force 17.1% Step Time Lambda 35673500 713470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30574e+03 1.23739e+04 3.69252e+01 7.37111e+01 -9.09078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46382e+04 -1.53765e+04 -1.25132e+05 3.13197e+04 -9.38126e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 -1.34020e+01 1.95653e-04 DD step 35673999 load imb.: force 18.2% Step Time Lambda 35674000 713480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06664e+03 1.21466e+04 3.40476e+01 6.63107e+01 -9.11839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47074e+04 -1.51725e+04 -1.25750e+05 3.13459e+04 -9.44043e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 -1.10215e+02 2.09300e-04 DD step 35674499 load imb.: force 21.7% Step Time Lambda 35674500 713490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07347e+03 1.23263e+04 2.17065e+01 5.70194e+01 -9.12536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51982e+04 -1.52937e+04 -1.26267e+05 3.10126e+04 -9.52544e+04 Temperature Pressure (bar) Constr. rmsd 2.96651e+02 8.32538e+01 2.01395e-04 DD step 35674999 load imb.: force 18.9% Step Time Lambda 35675000 713500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97634e+03 1.24851e+04 4.82586e+01 5.46079e+01 -9.06146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51329e+04 -1.52726e+04 -1.25456e+05 3.14196e+04 -9.40363e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 4.41252e+01 1.92199e-04 DD step 35675499 load imb.: force 19.2% Step Time Lambda 35675500 713510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06582e+03 1.23438e+04 3.46693e+01 4.73511e+01 -9.15642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46264e+04 -1.52254e+04 -1.25924e+05 3.14197e+04 -9.45046e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 -9.63722e+01 2.00927e-04 DD step 35675999 load imb.: force 23.9% Step Time Lambda 35676000 713520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20304e+03 1.21524e+04 4.43422e+01 4.90139e+01 -9.09248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48361e+04 -1.52802e+04 -1.25592e+05 3.10804e+04 -9.45118e+04 Temperature Pressure (bar) Constr. rmsd 2.97300e+02 1.37080e+01 2.05144e-04 DD step 35676499 load imb.: force 18.3% Step Time Lambda 35676500 713530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96186e+03 1.24057e+04 2.86533e+01 5.39792e+01 -9.08987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49410e+04 -1.51998e+04 -1.25589e+05 3.14304e+04 -9.41590e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 5.90414e+01 1.97622e-04 DD step 35676999 load imb.: force 19.4% Step Time Lambda 35677000 713540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04079e+03 1.21966e+04 2.90658e+01 5.32535e+01 -9.14927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48197e+04 -1.51299e+04 -1.26123e+05 3.10585e+04 -9.50641e+04 Temperature Pressure (bar) Constr. rmsd 2.97089e+02 -6.30270e+01 1.88173e-04 DD step 35677499 load imb.: force 21.5% Step Time Lambda 35677500 713550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09390e+03 1.23696e+04 4.35119e+01 6.89095e+01 -9.09336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48354e+04 -1.52510e+04 -1.25444e+05 3.14600e+04 -9.39840e+04 Temperature Pressure (bar) Constr. rmsd 3.00930e+02 -1.52358e+00 2.01611e-04 DD step 35677999 load imb.: force 19.5% Step Time Lambda 35678000 713560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10827e+03 1.21229e+04 3.98551e+01 6.71447e+01 -9.14333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43564e+04 -1.51467e+04 -1.25598e+05 3.11072e+04 -9.44909e+04 Temperature Pressure (bar) Constr. rmsd 2.97555e+02 7.98667e+01 2.03779e-04 DD step 35678499 load imb.: force 18.8% Step Time Lambda 35678500 713570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05542e+03 1.21450e+04 3.27086e+01 9.87569e+01 -9.06344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49201e+04 -1.51579e+04 -1.25381e+05 3.11710e+04 -9.42095e+04 Temperature Pressure (bar) Constr. rmsd 2.98166e+02 7.94638e+01 2.03042e-04 DD step 35678999 load imb.: force 19.5% Step Time Lambda 35679000 713580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19526e+03 1.22385e+04 2.93144e+01 6.74978e+01 -9.14043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43176e+04 -1.51733e+04 -1.25365e+05 3.11722e+04 -9.41924e+04 Temperature Pressure (bar) Constr. rmsd 2.98177e+02 2.34602e+01 1.85377e-04 DD step 35679499 load imb.: force 19.5% Step Time Lambda 35679500 713590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06186e+03 1.23842e+04 4.41572e+01 6.10753e+01 -9.10267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52725e+04 -1.52596e+04 -1.26008e+05 3.14220e+04 -9.45856e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 6.31204e+00 1.94799e-04 DD step 35679999 load imb.: force 18.3% Step Time Lambda 35680000 713600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19655e+03 1.25193e+04 5.01002e+01 5.49278e+01 -9.07549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47831e+04 -1.53190e+04 -1.25036e+05 3.13174e+04 -9.37187e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 -1.69280e+01 1.91945e-04 DD step 35680499 load imb.: force 17.2% Step Time Lambda 35680500 713610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01571e+03 1.24036e+04 1.29643e+01 4.88544e+01 -9.17103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45730e+04 -1.51939e+04 -1.25996e+05 3.17444e+04 -9.42515e+04 Temperature Pressure (bar) Constr. rmsd 3.03651e+02 -9.09891e+01 1.93710e-04 DD step 35680999 load imb.: force 18.3% Step Time Lambda 35681000 713620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18239e+03 1.22432e+04 1.65900e+01 6.22209e+01 -9.07133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48830e+04 -1.53220e+04 -1.25414e+05 3.12479e+04 -9.41660e+04 Temperature Pressure (bar) Constr. rmsd 2.98901e+02 3.30043e+01 1.95366e-04 DD step 35681499 load imb.: force 18.0% Step Time Lambda 35681500 713630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06034e+03 1.21526e+04 4.45415e+01 6.18349e+01 -9.09230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41217e+04 -1.51360e+04 -1.24861e+05 3.10468e+04 -9.38146e+04 Temperature Pressure (bar) Constr. rmsd 2.96978e+02 -7.36350e+01 1.90245e-04 DD step 35681999 load imb.: force 15.9% Step Time Lambda 35682000 713640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07042e+03 1.22088e+04 2.69162e+01 4.35419e+01 -9.09061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51339e+04 -1.52987e+04 -1.25989e+05 3.12149e+04 -9.47741e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 5.72067e+01 1.87543e-04 DD step 35682499 load imb.: force 20.8% Step Time Lambda 35682500 713650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94760e+03 1.21867e+04 3.20708e+01 5.17798e+01 -9.12745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46045e+04 -1.52336e+04 -1.25894e+05 3.09337e+04 -9.49608e+04 Temperature Pressure (bar) Constr. rmsd 2.95896e+02 -3.05976e+01 2.04996e-04 DD step 35682999 load imb.: force 18.2% Step Time Lambda 35683000 713660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04090e+03 1.22006e+04 3.20548e+01 5.39255e+01 -9.13238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44809e+04 -1.53496e+04 -1.25827e+05 3.13007e+04 -9.45260e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 1.34352e+01 1.89156e-04 DD step 35683499 load imb.: force 21.1% Step Time Lambda 35683500 713670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20330e+03 1.23673e+04 4.38264e+01 7.32742e+01 -9.12494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49042e+04 -1.52849e+04 -1.25751e+05 3.08943e+04 -9.48565e+04 Temperature Pressure (bar) Constr. rmsd 2.95519e+02 7.16130e+00 1.94287e-04 DD step 35683999 load imb.: force 19.3% Step Time Lambda 35684000 713680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06141e+03 1.23580e+04 2.69614e+01 5.92048e+01 -9.09921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50713e+04 -1.52504e+04 -1.25808e+05 3.13631e+04 -9.44451e+04 Temperature Pressure (bar) Constr. rmsd 3.00003e+02 9.48192e+00 1.92067e-04 DD step 35684499 load imb.: force 21.6% Step Time Lambda 35684500 713690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84000e+03 1.23504e+04 3.14507e+01 4.70973e+01 -9.11319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49068e+04 -1.52615e+04 -1.26031e+05 3.13180e+04 -9.47134e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -7.55527e+01 2.01913e-04 DD step 35684999 load imb.: force 20.1% Step Time Lambda 35685000 713700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20623e+03 1.23502e+04 3.57477e+01 6.45113e+01 -9.08470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48065e+04 -1.52789e+04 -1.25276e+05 3.16183e+04 -9.36573e+04 Temperature Pressure (bar) Constr. rmsd 3.02445e+02 -2.79915e+01 1.99486e-04 DD step 35685499 load imb.: force 20.3% Step Time Lambda 35685500 713710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33782e+03 1.22512e+04 2.69469e+01 4.92492e+01 -9.14579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40858e+04 -1.52775e+04 -1.25156e+05 3.15520e+04 -9.36039e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 -5.26844e+01 1.88345e-04 DD step 35685999 load imb.: force 20.6% Step Time Lambda 35686000 713720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17884e+03 1.25483e+04 1.98972e+01 7.15015e+01 -9.08992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47392e+04 -1.54121e+04 -1.25232e+05 3.10837e+04 -9.41484e+04 Temperature Pressure (bar) Constr. rmsd 2.97330e+02 -2.28596e+01 2.06434e-04 DD step 35686499 load imb.: force 19.9% Step Time Lambda 35686500 713730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13715e+03 1.23137e+04 2.41501e+01 7.19325e+01 -9.07693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45350e+04 -1.53164e+04 -1.25074e+05 3.11859e+04 -9.38878e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 -4.01252e+01 1.91170e-04 DD step 35686999 load imb.: force 18.3% Step Time Lambda 35687000 713740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14658e+03 1.24922e+04 2.90246e+01 4.83215e+01 -9.15518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52353e+04 -1.53734e+04 -1.26444e+05 3.13187e+04 -9.51257e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 7.57774e+01 2.01150e-04 DD step 35687499 load imb.: force 22.1% Step Time Lambda 35687500 713750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88698e+03 1.21932e+04 2.37239e+01 6.47992e+01 -9.12960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47090e+04 -1.52750e+04 -1.26111e+05 3.12566e+04 -9.48548e+04 Temperature Pressure (bar) Constr. rmsd 2.98984e+02 -4.03410e+00 1.91216e-04 DD step 35687999 load imb.: force 17.8% Step Time Lambda 35688000 713760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02551e+03 1.19953e+04 2.65347e+01 6.49294e+01 -9.12265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38583e+04 -1.52484e+04 -1.25221e+05 3.12035e+04 -9.40176e+04 Temperature Pressure (bar) Constr. rmsd 2.98477e+02 -3.34495e+01 1.92662e-04 DD step 35688499 load imb.: force 18.1% Step Time Lambda 35688500 713770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05704e+03 1.21943e+04 3.06580e+01 7.12025e+01 -9.08072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44377e+04 -1.51461e+04 -1.25038e+05 3.10602e+04 -9.39776e+04 Temperature Pressure (bar) Constr. rmsd 2.97106e+02 2.86850e+01 1.97206e-04 DD step 35688999 load imb.: force 18.1% Step Time Lambda 35689000 713780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17778e+03 1.25808e+04 2.15257e+01 7.14183e+01 -9.08230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54831e+04 -1.53321e+04 -1.25787e+05 3.10001e+04 -9.47865e+04 Temperature Pressure (bar) Constr. rmsd 2.96531e+02 4.78421e+01 2.06551e-04 DD step 35689499 load imb.: force 18.5% Step Time Lambda 35689500 713790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06493e+03 1.20720e+04 2.48058e+01 6.62878e+01 -9.08275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44368e+04 -1.51624e+04 -1.25199e+05 3.14283e+04 -9.37703e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 -3.41065e+01 1.98242e-04 DD step 35689999 load imb.: force 19.1% Step Time Lambda 35690000 713800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00500e+03 1.22345e+04 2.85670e+01 6.74750e+01 -9.12262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46020e+04 -1.52208e+04 -1.25714e+05 3.13180e+04 -9.43955e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 1.28134e+01 2.03105e-04 DD step 35690499 load imb.: force 19.5% Step Time Lambda 35690500 713810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99180e+03 1.22616e+04 2.21932e+01 8.12863e+01 -9.10246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53098e+04 -1.53427e+04 -1.26320e+05 3.11957e+04 -9.51245e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 6.23368e+01 2.01893e-04 DD step 35690999 load imb.: force 19.0% Step Time Lambda 35691000 713820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99633e+03 1.23181e+04 1.80527e+01 5.37698e+01 -9.09843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51653e+04 -1.51655e+04 -1.25929e+05 3.13386e+04 -9.45902e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 1.15729e+02 1.97724e-04 DD step 35691499 load imb.: force 16.8% Step Time Lambda 35691500 713830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01806e+03 1.24684e+04 2.85845e+01 8.32593e+01 -9.13378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55708e+04 -1.54681e+04 -1.26778e+05 3.11432e+04 -9.56351e+04 Temperature Pressure (bar) Constr. rmsd 2.97900e+02 -3.99569e+01 1.93364e-04 DD step 35691999 load imb.: force 18.8% Step Time Lambda 35692000 713840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06340e+03 1.24594e+04 2.22886e+01 6.88975e+01 -9.14856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49287e+04 -1.53450e+04 -1.26145e+05 3.14570e+04 -9.46883e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 -1.97277e+01 2.01693e-04 DD step 35692499 load imb.: force 19.6% Step Time Lambda 35692500 713850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32163e+03 1.22369e+04 1.80633e+01 5.10595e+01 -9.08769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54066e+04 -1.54043e+04 -1.26060e+05 3.13275e+04 -9.47327e+04 Temperature Pressure (bar) Constr. rmsd 2.99663e+02 2.09566e+01 1.98950e-04 DD step 35692999 load imb.: force 18.5% Step Time Lambda 35693000 713860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13443e+03 1.21724e+04 1.92563e+01 7.79505e+01 -9.09550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41759e+04 -1.51629e+04 -1.24890e+05 3.12350e+04 -9.36549e+04 Temperature Pressure (bar) Constr. rmsd 2.98778e+02 -1.32967e-01 1.95702e-04 DD step 35693499 load imb.: force 18.0% Step Time Lambda 35693500 713870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90792e+03 1.21805e+04 2.75841e+01 7.40227e+01 -9.08739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47003e+04 -1.51112e+04 -1.25495e+05 3.12299e+04 -9.42655e+04 Temperature Pressure (bar) Constr. rmsd 2.98729e+02 -6.49954e-01 1.86460e-04 DD step 35693999 load imb.: force 19.2% Step Time Lambda 35694000 713880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30567e+03 1.21294e+04 3.59077e+01 6.22557e+01 -9.13109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48218e+04 -1.54073e+04 -1.26007e+05 3.12163e+04 -9.47905e+04 Temperature Pressure (bar) Constr. rmsd 2.98599e+02 -2.86358e+00 1.99672e-04 DD step 35694499 load imb.: force 20.5% Step Time Lambda 35694500 713890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17356e+03 1.21286e+04 2.88236e+01 8.96692e+01 -9.17693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42851e+04 -1.52894e+04 -1.25923e+05 3.15398e+04 -9.43834e+04 Temperature Pressure (bar) Constr. rmsd 3.01694e+02 -4.37347e+01 2.01607e-04 DD step 35694999 load imb.: force 16.8% Step Time Lambda 35695000 713900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99443e+03 1.23148e+04 4.09421e+01 5.60546e+01 -9.10685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52140e+04 -1.53506e+04 -1.26227e+05 3.08320e+04 -9.53948e+04 Temperature Pressure (bar) Constr. rmsd 2.94923e+02 -3.62508e+00 1.99860e-04 DD step 35695499 load imb.: force 18.5% Step Time Lambda 35695500 713910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09484e+03 1.23049e+04 3.02062e+01 7.48441e+01 -9.14774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48469e+04 -1.52877e+04 -1.26107e+05 3.10359e+04 -9.50713e+04 Temperature Pressure (bar) Constr. rmsd 2.96874e+02 -1.19117e+02 1.97374e-04 DD step 35695999 load imb.: force 18.1% Step Time Lambda 35696000 713920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08463e+03 1.22205e+04 2.73094e+01 7.99353e+01 -9.11671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46485e+04 -1.52752e+04 -1.25678e+05 3.13298e+04 -9.43486e+04 Temperature Pressure (bar) Constr. rmsd 2.99685e+02 5.36220e+01 1.93350e-04 DD step 35696499 load imb.: force 18.9% Step Time Lambda 35696500 713930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09260e+03 1.22524e+04 4.23075e+01 4.12406e+01 -9.02946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49067e+04 -1.53551e+04 -1.25128e+05 3.17617e+04 -9.33662e+04 Temperature Pressure (bar) Constr. rmsd 3.03816e+02 8.74095e+01 1.94485e-04 DD step 35696999 load imb.: force 18.4% Step Time Lambda 35697000 713940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20456e+03 1.22369e+04 1.92963e+01 5.42853e+01 -9.10199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54834e+04 -1.53242e+04 -1.26312e+05 3.11105e+04 -9.52019e+04 Temperature Pressure (bar) Constr. rmsd 2.97587e+02 6.17661e+01 1.92187e-04 DD step 35697499 load imb.: force 19.2% Step Time Lambda 35697500 713950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09978e+03 1.22304e+04 3.98042e+01 8.42694e+01 -9.12858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53698e+04 -1.54945e+04 -1.26696e+05 3.12931e+04 -9.54028e+04 Temperature Pressure (bar) Constr. rmsd 2.99334e+02 -1.20352e+00 1.93978e-04 DD step 35697999 load imb.: force 19.0% Step Time Lambda 35698000 713960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08484e+03 1.22013e+04 3.31625e+01 7.02972e+01 -9.12182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48861e+04 -1.52046e+04 -1.25919e+05 3.13740e+04 -9.45453e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 -5.22047e+01 1.86510e-04 DD step 35698499 load imb.: force 18.9% Step Time Lambda 35698500 713970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21133e+03 1.25030e+04 2.91804e+01 7.09967e+01 -9.13791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45271e+04 -1.52268e+04 -1.25318e+05 3.10991e+04 -9.42194e+04 Temperature Pressure (bar) Constr. rmsd 2.97478e+02 1.04898e+01 2.04486e-04 DD step 35698999 load imb.: force 19.4% Step Time Lambda 35699000 713980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05413e+03 1.19929e+04 4.01827e+01 6.60981e+01 -9.12758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40517e+04 -1.50757e+04 -1.25250e+05 3.19572e+04 -9.32926e+04 Temperature Pressure (bar) Constr. rmsd 3.05686e+02 5.99985e+01 2.05158e-04 DD step 35699499 load imb.: force 20.9% Step Time Lambda 35699500 713990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09611e+03 1.23131e+04 3.88626e+01 4.86448e+01 -9.08130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44803e+04 -1.52787e+04 -1.25075e+05 3.11050e+04 -9.39703e+04 Temperature Pressure (bar) Constr. rmsd 2.97534e+02 1.07925e+02 1.99778e-04 DD step 35699999 load imb.: force 20.9% Step Time Lambda 35700000 714000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00296e+03 1.23823e+04 3.55332e+01 6.28702e+01 -9.16214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46128e+04 -1.52918e+04 -1.26042e+05 3.11066e+04 -9.49358e+04 Temperature Pressure (bar) Constr. rmsd 2.97549e+02 9.79359e+01 1.87045e-04 DD step 35700499 load imb.: force 17.1% Step Time Lambda 35700500 714010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15051e+03 1.23981e+04 2.84336e+01 5.95184e+01 -9.09748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53619e+04 -1.54144e+04 -1.26115e+05 3.18080e+04 -9.43066e+04 Temperature Pressure (bar) Constr. rmsd 3.04259e+02 -4.38807e+00 1.88896e-04 DD step 35700999 load imb.: force 20.0% Step Time Lambda 35701000 714020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01518e+03 1.23119e+04 1.60841e+01 5.99064e+01 -9.13851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47690e+04 -1.52300e+04 -1.25981e+05 3.11882e+04 -9.47927e+04 Temperature Pressure (bar) Constr. rmsd 2.98331e+02 6.40481e+00 1.90926e-04 DD step 35701499 load imb.: force 22.5% Step Time Lambda 35701500 714030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29431e+03 1.24103e+04 2.25820e+01 6.23727e+01 -9.10941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54926e+04 -1.53931e+04 -1.26190e+05 3.10301e+04 -9.51602e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 -1.78820e+01 2.03673e-04 DD step 35701999 load imb.: force 20.3% Step Time Lambda 35702000 714040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17778e+03 1.22669e+04 1.90165e+01 6.24285e+01 -9.15671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48042e+04 -1.53255e+04 -1.26171e+05 3.16340e+04 -9.45367e+04 Temperature Pressure (bar) Constr. rmsd 3.02594e+02 -8.19645e+01 2.01223e-04 DD step 35702499 load imb.: force 18.9% Step Time Lambda 35702500 714050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24304e+03 1.20227e+04 2.04780e+01 7.58968e+01 -9.15688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42325e+04 -1.52291e+04 -1.25668e+05 3.12790e+04 -9.43894e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 1.08777e+01 1.96767e-04 DD step 35702999 load imb.: force 22.4% Step Time Lambda 35703000 714060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31386e+03 1.23464e+04 2.34504e+01 8.04929e+01 -9.18167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48533e+04 -1.53870e+04 -1.26293e+05 3.08640e+04 -9.54290e+04 Temperature Pressure (bar) Constr. rmsd 2.95229e+02 -2.79433e+01 1.98375e-04 DD step 35703499 load imb.: force 22.1% Step Time Lambda 35703500 714070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02761e+03 1.22794e+04 2.95838e+01 5.54137e+01 -9.11140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52780e+04 -1.52788e+04 -1.26279e+05 3.11200e+04 -9.51588e+04 Temperature Pressure (bar) Constr. rmsd 2.97678e+02 1.47308e+01 2.01947e-04 DD step 35703999 load imb.: force 17.3% Step Time Lambda 35704000 714080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13463e+03 1.21911e+04 3.04724e+01 7.11307e+01 -9.19503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37587e+04 -1.52450e+04 -1.25527e+05 3.12328e+04 -9.42938e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 -1.10886e+02 1.90566e-04 DD step 35704499 load imb.: force 20.9% Step Time Lambda 35704500 714090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93337e+03 1.24383e+04 3.46927e+01 6.24305e+01 -9.17328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54224e+04 -1.53869e+04 -1.27073e+05 3.13197e+04 -9.57536e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 -1.12026e+01 1.97884e-04 DD step 35704999 load imb.: force 18.9% Step Time Lambda 35705000 714100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04775e+03 1.24407e+04 1.75615e+01 5.68578e+01 -9.09637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55980e+04 -1.53913e+04 -1.26390e+05 3.10091e+04 -9.53810e+04 Temperature Pressure (bar) Constr. rmsd 2.96617e+02 2.31222e+01 1.97010e-04 DD step 35705499 load imb.: force 18.3% Step Time Lambda 35705500 714110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90811e+03 1.22479e+04 1.82348e+01 7.06044e+01 -9.12575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44882e+04 -1.53161e+04 -1.25817e+05 3.17272e+04 -9.40896e+04 Temperature Pressure (bar) Constr. rmsd 3.03486e+02 -7.36505e+01 1.95943e-04 DD step 35705999 load imb.: force 17.0% Step Time Lambda 35706000 714120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01010e+03 1.22518e+04 3.33195e+01 6.70004e+01 -9.16682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48819e+04 -1.51553e+04 -1.26343e+05 3.13507e+04 -9.49923e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 7.37672e+01 1.97169e-04 DD step 35706499 load imb.: force 19.3% Step Time Lambda 35706500 714130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91601e+03 1.23159e+04 3.60944e+01 7.68127e+01 -9.06303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54100e+04 -1.52769e+04 -1.25972e+05 3.15842e+04 -9.43883e+04 Temperature Pressure (bar) Constr. rmsd 3.02118e+02 1.12992e+02 2.04166e-04 DD step 35706999 load imb.: force 17.8% Step Time Lambda 35707000 714140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03379e+03 1.23035e+04 2.06406e+01 5.83833e+01 -9.13631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42490e+04 -1.53632e+04 -1.25559e+05 3.15538e+04 -9.40051e+04 Temperature Pressure (bar) Constr. rmsd 3.01827e+02 -1.42721e+02 1.95994e-04 DD step 35707499 load imb.: force 22.5% Step Time Lambda 35707500 714150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02030e+03 1.23294e+04 2.74047e+01 6.05790e+01 -9.07157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46329e+04 -1.53031e+04 -1.25214e+05 3.14813e+04 -9.37327e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 7.20217e+00 1.94646e-04 DD step 35707999 load imb.: force 15.9% Step Time Lambda 35708000 714160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99356e+03 1.24165e+04 2.59159e+01 6.83648e+01 -9.06906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56125e+04 -1.53232e+04 -1.26122e+05 3.13840e+04 -9.47379e+04 Temperature Pressure (bar) Constr. rmsd 3.00203e+02 1.25694e+02 1.99545e-04 DD step 35708499 load imb.: force 19.3% Step Time Lambda 35708500 714170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13157e+03 1.20895e+04 2.31274e+01 9.05878e+01 -9.13211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44773e+04 -1.51370e+04 -1.25601e+05 3.13634e+04 -9.42373e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 -9.93641e+01 2.01169e-04 DD step 35708999 load imb.: force 19.7% Step Time Lambda 35709000 714180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26587e+03 1.20832e+04 3.13982e+01 6.16145e+01 -9.12792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42981e+04 -1.53079e+04 -1.25443e+05 3.11735e+04 -9.42696e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 3.98749e+01 1.98969e-04 DD step 35709499 load imb.: force 17.6% Step Time Lambda 35709500 714190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98266e+03 1.21418e+04 3.46389e+01 7.31278e+01 -9.13835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45844e+04 -1.51997e+04 -1.25935e+05 3.14206e+04 -9.45147e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 -7.91170e+01 1.95994e-04 DD step 35709999 load imb.: force 20.7% Step Time Lambda 35710000 714200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06257e+03 1.23666e+04 3.58621e+01 4.97656e+01 -9.13516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49421e+04 -1.54358e+04 -1.26215e+05 3.12778e+04 -9.49369e+04 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 3.05692e+01 1.85535e-04 DD step 35710499 load imb.: force 16.8% Step Time Lambda 35710500 714210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30676e+03 1.22143e+04 3.68445e+01 6.02406e+01 -9.13460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53211e+04 -1.53289e+04 -1.26378e+05 3.11274e+04 -9.52505e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 -4.24270e+01 1.98922e-04 DD step 35710999 load imb.: force 16.7% Step Time Lambda 35711000 714220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07444e+03 1.21761e+04 3.27766e+01 7.09691e+01 -9.12210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48834e+04 -1.52951e+04 -1.26045e+05 3.18099e+04 -9.42353e+04 Temperature Pressure (bar) Constr. rmsd 3.04277e+02 -1.08506e+02 1.99688e-04 DD step 35711499 load imb.: force 19.6% Step Time Lambda 35711500 714230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00687e+03 1.22119e+04 3.27733e+01 7.74381e+01 -9.15141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52361e+04 -1.53079e+04 -1.26729e+05 3.11085e+04 -9.56206e+04 Temperature Pressure (bar) Constr. rmsd 2.97568e+02 -4.85628e+01 2.05849e-04 DD step 35711999 load imb.: force 19.3% Step Time Lambda 35712000 714240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98822e+03 1.23870e+04 4.62423e+01 5.44440e+01 -9.14445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51844e+04 -1.53889e+04 -1.26542e+05 3.16742e+04 -9.48677e+04 Temperature Pressure (bar) Constr. rmsd 3.02979e+02 7.46300e+01 2.09758e-04 DD step 35712499 load imb.: force 19.8% Step Time Lambda 35712500 714250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00481e+03 1.22203e+04 3.31611e+01 7.84418e+01 -9.07467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39537e+04 -1.50850e+04 -1.24449e+05 3.13939e+04 -9.30548e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 -7.06376e+01 1.97192e-04 DD step 35712999 load imb.: force 19.6% Step Time Lambda 35713000 714260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98406e+03 1.22841e+04 4.67873e+01 6.11501e+01 -9.15109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43296e+04 -1.53154e+04 -1.25780e+05 3.07581e+04 -9.50218e+04 Temperature Pressure (bar) Constr. rmsd 2.94216e+02 -4.99249e+01 1.93180e-04 DD step 35713499 load imb.: force 19.7% Step Time Lambda 35713500 714270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06239e+03 1.23619e+04 5.26372e+01 6.26101e+01 -9.13913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44883e+04 -1.52083e+04 -1.25548e+05 3.10409e+04 -9.45074e+04 Temperature Pressure (bar) Constr. rmsd 2.96921e+02 -8.50847e+01 1.86481e-04 DD step 35713999 load imb.: force 18.9% Step Time Lambda 35714000 714280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22116e+03 1.23554e+04 2.99355e+01 6.12154e+01 -9.15228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43048e+04 -1.52849e+04 -1.25445e+05 3.16102e+04 -9.38347e+04 Temperature Pressure (bar) Constr. rmsd 3.02367e+02 -4.56347e+01 2.01034e-04 DD step 35714499 load imb.: force 19.2% Step Time Lambda 35714500 714290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08707e+03 1.24744e+04 4.41607e+01 6.81984e+01 -9.11551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52813e+04 -1.53799e+04 -1.26142e+05 3.16708e+04 -9.44715e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 1.65687e+02 2.05323e-04 DD step 35714999 load imb.: force 18.6% Step Time Lambda 35715000 714300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35750e+03 1.22062e+04 3.59520e+01 5.70259e+01 -9.15031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46914e+04 -1.53410e+04 -1.25879e+05 3.11282e+04 -9.47507e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 1.03859e+01 1.92310e-04 DD step 35715499 load imb.: force 21.2% Step Time Lambda 35715500 714310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12188e+03 1.22065e+04 3.90165e+01 3.73650e+01 -9.13572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43806e+04 -1.52587e+04 -1.25592e+05 3.13274e+04 -9.42643e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 -1.41804e+02 1.92174e-04 DD step 35715999 load imb.: force 17.7% Step Time Lambda 35716000 714320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06332e+03 1.23157e+04 4.23989e+01 5.59636e+01 -9.12175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48271e+04 -1.52636e+04 -1.25831e+05 3.15259e+04 -9.43049e+04 Temperature Pressure (bar) Constr. rmsd 3.01561e+02 3.19378e+01 1.93212e-04 DD step 35716499 load imb.: force 20.5% Step Time Lambda 35716500 714330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13255e+03 1.21849e+04 2.34838e+01 5.13415e+01 -9.14516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49107e+04 -1.53015e+04 -1.26272e+05 3.14845e+04 -9.47871e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 -6.23201e+01 1.97597e-04 DD step 35716999 load imb.: force 24.2% Step Time Lambda 35717000 714340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76415e+03 1.21662e+04 2.99975e+01 6.46226e+01 -9.11904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53232e+04 -1.52009e+04 -1.26690e+05 3.16262e+04 -9.50633e+04 Temperature Pressure (bar) Constr. rmsd 3.02520e+02 4.22423e+01 1.95026e-04 DD step 35717499 load imb.: force 19.7% Step Time Lambda 35717500 714350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11960e+03 1.24368e+04 2.79489e+01 5.05541e+01 -9.08453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52146e+04 -1.55247e+04 -1.25950e+05 3.08087e+04 -9.51409e+04 Temperature Pressure (bar) Constr. rmsd 2.94700e+02 -1.11687e+02 2.01932e-04 DD step 35717999 load imb.: force 18.5% Step Time Lambda 35718000 714360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93555e+03 1.21839e+04 3.93901e+01 5.48419e+01 -9.12970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44978e+04 -1.51831e+04 -1.25764e+05 3.09518e+04 -9.48124e+04 Temperature Pressure (bar) Constr. rmsd 2.96069e+02 2.44146e+01 1.90743e-04 DD step 35718499 load imb.: force 18.4% Step Time Lambda 35718500 714370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05409e+03 1.22077e+04 5.19091e+01 5.87117e+01 -9.16513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46891e+04 -1.51916e+04 -1.26160e+05 3.15903e+04 -9.45693e+04 Temperature Pressure (bar) Constr. rmsd 3.02176e+02 -5.10356e+01 1.94926e-04 DD step 35718999 load imb.: force 19.2% Step Time Lambda 35719000 714380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11373e+03 1.22616e+04 3.00549e+01 7.94981e+01 -9.10669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42925e+04 -1.52314e+04 -1.25106e+05 3.15137e+04 -9.35922e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 -3.40212e+01 1.93028e-04 DD step 35719499 load imb.: force 16.2% Step Time Lambda 35719500 714390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20714e+03 1.22022e+04 3.77890e+01 6.26692e+01 -9.16781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42396e+04 -1.51948e+04 -1.25603e+05 3.18202e+04 -9.37824e+04 Temperature Pressure (bar) Constr. rmsd 3.04376e+02 -2.66463e+01 2.00556e-04 DD step 35719999 load imb.: force 20.4% Step Time Lambda 35720000 714400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01685e+03 1.21768e+04 5.72752e+01 6.06848e+01 -9.17195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43489e+04 -1.52578e+04 -1.26015e+05 3.14743e+04 -9.45402e+04 Temperature Pressure (bar) Constr. rmsd 3.01067e+02 -8.43631e+01 1.94368e-04 DD step 35720499 load imb.: force 19.5% Step Time Lambda 35720500 714410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16210e+03 1.20843e+04 2.91582e+01 4.94556e+01 -9.12001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43244e+04 -1.51857e+04 -1.25385e+05 3.12252e+04 -9.41599e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 7.13328e+01 1.95495e-04 DD step 35720999 load imb.: force 19.2% Step Time Lambda 35721000 714420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12898e+03 1.22011e+04 4.22182e+01 6.20027e+01 -9.12506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48868e+04 -1.51329e+04 -1.25836e+05 3.18250e+04 -9.40110e+04 Temperature Pressure (bar) Constr. rmsd 3.04422e+02 6.89375e+01 1.98028e-04 DD step 35721499 load imb.: force 17.1% Step Time Lambda 35721500 714430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06162e+03 1.21624e+04 4.05561e+01 4.68329e+01 -9.09413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49436e+04 -1.51341e+04 -1.25708e+05 3.18884e+04 -9.38192e+04 Temperature Pressure (bar) Constr. rmsd 3.05028e+02 -5.26367e+01 1.96939e-04 DD step 35721999 load imb.: force 17.6% Step Time Lambda 35722000 714440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96658e+03 1.22639e+04 3.65798e+01 6.51673e+01 -9.11058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48893e+04 -1.51679e+04 -1.25831e+05 3.14699e+04 -9.43608e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 6.15950e+00 1.99474e-04 DD step 35722499 load imb.: force 19.4% Step Time Lambda 35722500 714450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16288e+03 1.20556e+04 2.55926e+01 6.16407e+01 -9.16156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42167e+04 -1.51149e+04 -1.25641e+05 3.16335e+04 -9.40079e+04 Temperature Pressure (bar) Constr. rmsd 3.02590e+02 -8.94525e+01 1.94157e-04 DD step 35722999 load imb.: force 19.2% Step Time Lambda 35723000 714460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95587e+03 1.20292e+04 3.36023e+01 8.11440e+01 -9.11204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43199e+04 -1.49709e+04 -1.25311e+05 3.11915e+04 -9.41198e+04 Temperature Pressure (bar) Constr. rmsd 2.98362e+02 5.94370e+01 1.86197e-04 DD step 35723499 load imb.: force 17.1% Step Time Lambda 35723500 714470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10229e+03 1.21403e+04 3.98489e+01 7.02328e+01 -9.16175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43983e+04 -1.52077e+04 -1.25871e+05 3.14951e+04 -9.43758e+04 Temperature Pressure (bar) Constr. rmsd 3.01266e+02 1.20162e+00 1.94415e-04 DD step 35723999 load imb.: force 18.6% Step Time Lambda 35724000 714480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88627e+03 1.23976e+04 2.63687e+01 4.31182e+01 -9.16534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51582e+04 -1.52364e+04 -1.26695e+05 3.12558e+04 -9.54389e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 1.01786e+02 1.96793e-04 DD step 35724499 load imb.: force 18.5% Step Time Lambda 35724500 714490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10940e+03 1.21340e+04 2.82318e+01 5.98064e+01 -9.11063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48026e+04 -1.53283e+04 -1.25906e+05 3.16038e+04 -9.43019e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 -4.82976e+01 1.98269e-04 DD step 35724999 load imb.: force 20.3% Step Time Lambda 35725000 714500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13717e+03 1.23900e+04 4.98248e+01 5.23163e+01 -9.08921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48699e+04 -1.54124e+04 -1.25545e+05 3.11967e+04 -9.43484e+04 Temperature Pressure (bar) Constr. rmsd 2.98412e+02 8.83712e+01 1.91195e-04 DD step 35725499 load imb.: force 19.7% Step Time Lambda 35725500 714510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05151e+03 1.21465e+04 2.75392e+01 5.19092e+01 -9.19416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47400e+04 -1.51745e+04 -1.26579e+05 3.13068e+04 -9.52719e+04 Temperature Pressure (bar) Constr. rmsd 2.99465e+02 -3.41238e+01 1.99638e-04 DD step 35725999 load imb.: force 16.9% Step Time Lambda 35726000 714520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05692e+03 1.19948e+04 2.91354e+01 4.47586e+01 -9.15018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41763e+04 -1.50550e+04 -1.25607e+05 3.09268e+04 -9.46806e+04 Temperature Pressure (bar) Constr. rmsd 2.95830e+02 -8.70100e+01 1.83806e-04 DD step 35726499 load imb.: force 20.1% Step Time Lambda 35726500 714530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07403e+03 1.23282e+04 3.25646e+01 5.11301e+01 -9.14983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49574e+04 -1.52852e+04 -1.26255e+05 3.13561e+04 -9.48988e+04 Temperature Pressure (bar) Constr. rmsd 2.99936e+02 6.81457e+01 1.94358e-04 DD step 35726999 load imb.: force 18.7% Step Time Lambda 35727000 714540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18114e+03 1.22283e+04 3.28214e+01 7.02121e+01 -9.13913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49749e+04 -1.52256e+04 -1.26079e+05 3.12627e+04 -9.48166e+04 Temperature Pressure (bar) Constr. rmsd 2.99043e+02 -2.02152e+01 2.14474e-04 DD step 35727499 load imb.: force 19.2% Step Time Lambda 35727500 714550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01394e+03 1.24430e+04 3.07723e+01 6.72972e+01 -9.14778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47099e+04 -1.51639e+04 -1.25797e+05 3.13546e+04 -9.44419e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 -5.77757e+01 2.00755e-04 DD step 35727999 load imb.: force 19.2% Step Time Lambda 35728000 714560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86469e+03 1.23436e+04 4.04024e+01 6.81318e+01 -9.11572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50386e+04 -1.53678e+04 -1.26247e+05 3.11196e+04 -9.51272e+04 Temperature Pressure (bar) Constr. rmsd 2.97674e+02 -1.53084e+01 1.95932e-04 DD step 35728499 load imb.: force 18.4% Step Time Lambda 35728500 714570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08282e+03 1.22847e+04 3.03250e+01 8.72821e+01 -9.14191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50806e+04 -1.54091e+04 -1.26424e+05 3.07896e+04 -9.56341e+04 Temperature Pressure (bar) Constr. rmsd 2.94517e+02 -4.52308e+00 1.95690e-04 DD step 35728999 load imb.: force 18.5% Step Time Lambda 35729000 714580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32344e+03 1.20969e+04 4.99502e+01 6.05204e+01 -9.11458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53210e+04 -1.52893e+04 -1.26225e+05 3.17489e+04 -9.44763e+04 Temperature Pressure (bar) Constr. rmsd 3.03694e+02 4.94174e+01 1.95963e-04 DD step 35729499 load imb.: force 21.5% Step Time Lambda 35729500 714590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00235e+03 1.21258e+04 3.62419e+01 6.50435e+01 -9.16242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48298e+04 -1.51608e+04 -1.26385e+05 3.12292e+04 -9.51562e+04 Temperature Pressure (bar) Constr. rmsd 2.98722e+02 1.24620e+02 1.88508e-04 DD step 35729999 load imb.: force 19.9% Step Time Lambda 35730000 714600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27600e+03 1.22497e+04 4.02718e+01 7.39909e+01 -9.14224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49807e+04 -1.51604e+04 -1.25924e+05 3.17238e+04 -9.41998e+04 Temperature Pressure (bar) Constr. rmsd 3.03453e+02 -1.43944e+01 1.95514e-04 DD step 35730499 load imb.: force 16.0% Step Time Lambda 35730500 714610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11611e+03 1.24657e+04 6.04430e+01 6.03190e+01 -9.14840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53416e+04 -1.52646e+04 -1.26388e+05 3.17210e+04 -9.46667e+04 Temperature Pressure (bar) Constr. rmsd 3.03427e+02 2.14190e+00 1.97191e-04 DD step 35730999 load imb.: force 15.4% Step Time Lambda 35731000 714620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84521e+03 1.23721e+04 3.22155e+01 8.40266e+01 -9.15476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48548e+04 -1.51527e+04 -1.26222e+05 3.16163e+04 -9.46053e+04 Temperature Pressure (bar) Constr. rmsd 3.02426e+02 -1.50210e+01 2.01227e-04 DD step 35731499 load imb.: force 16.7% Step Time Lambda 35731500 714630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97078e+03 1.24674e+04 2.91893e+01 5.14708e+01 -9.20294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49930e+04 -1.52120e+04 -1.26716e+05 3.13737e+04 -9.53418e+04 Temperature Pressure (bar) Constr. rmsd 3.00105e+02 -2.31116e+01 1.93574e-04 DD step 35731999 load imb.: force 17.3% Step Time Lambda 35732000 714640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00049e+03 1.21379e+04 3.17495e+01 6.57028e+01 -9.15181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44697e+04 -1.50825e+04 -1.25835e+05 3.17230e+04 -9.41115e+04 Temperature Pressure (bar) Constr. rmsd 3.03446e+02 4.37109e+01 2.03297e-04 DD step 35732499 load imb.: force 24.8% Step Time Lambda 35732500 714650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78106e+03 1.20582e+04 3.85333e+01 4.11517e+01 -9.10029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47596e+04 -1.50211e+04 -1.25865e+05 3.19623e+04 -9.39025e+04 Temperature Pressure (bar) Constr. rmsd 3.05735e+02 4.10492e+01 2.04174e-04 DD step 35732999 load imb.: force 21.1% Step Time Lambda 35733000 714660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14198e+03 1.21951e+04 4.56870e+01 5.74549e+01 -9.15215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49074e+04 -1.52866e+04 -1.26275e+05 3.17279e+04 -9.45473e+04 Temperature Pressure (bar) Constr. rmsd 3.03493e+02 6.63534e+01 1.97807e-04 DD step 35733499 load imb.: force 17.9% Step Time Lambda 35733500 714670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99199e+03 1.19821e+04 4.34736e+01 6.78803e+01 -9.12342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49516e+04 -1.52927e+04 -1.26393e+05 3.16320e+04 -9.47611e+04 Temperature Pressure (bar) Constr. rmsd 3.02575e+02 -8.10345e+00 1.98120e-04 DD step 35733999 load imb.: force 20.1% Step Time Lambda 35734000 714680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09976e+03 1.23716e+04 3.59051e+01 4.07501e+01 -9.11374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44149e+04 -1.53513e+04 -1.25356e+05 3.16305e+04 -9.37251e+04 Temperature Pressure (bar) Constr. rmsd 3.02561e+02 8.07557e+01 1.98119e-04 DD step 35734499 load imb.: force 20.6% Step Time Lambda 35734500 714690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01154e+03 1.21254e+04 3.70270e+01 6.15872e+01 -9.12758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46687e+04 -1.50767e+04 -1.25786e+05 3.13758e+04 -9.44099e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 4.89750e+01 2.04907e-04 DD step 35734999 load imb.: force 24.5% Step Time Lambda 35735000 714700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19955e+03 1.24493e+04 4.30121e+01 4.87596e+01 -9.17921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50734e+04 -1.52843e+04 -1.26409e+05 3.10826e+04 -9.53267e+04 Temperature Pressure (bar) Constr. rmsd 2.97320e+02 8.09510e+01 1.95031e-04 DD step 35735499 load imb.: force 20.7% Step Time Lambda 35735500 714710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98931e+03 1.20132e+04 2.59833e+01 6.93431e+01 -9.10125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44033e+04 -1.51265e+04 -1.25445e+05 3.14911e+04 -9.39534e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 -8.14233e+01 2.00290e-04 DD step 35735999 load imb.: force 20.1% Step Time Lambda 35736000 714720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97884e+03 1.23003e+04 4.14765e+01 5.40973e+01 -9.15106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50832e+04 -1.52494e+04 -1.26469e+05 3.14762e+04 -9.49925e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 2.22381e+01 1.91067e-04 DD step 35736499 load imb.: force 20.9% Step Time Lambda 35736500 714730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31725e+03 1.22536e+04 4.26271e+01 7.82723e+01 -9.13302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51287e+04 -1.53719e+04 -1.26139e+05 3.14288e+04 -9.47103e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 -5.58854e+00 1.96961e-04 DD step 35736999 load imb.: force 21.5% Step Time Lambda 35737000 714740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00392e+03 1.20260e+04 3.61449e+01 6.51283e+01 -9.10730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43017e+04 -1.50360e+04 -1.25279e+05 3.14213e+04 -9.38582e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 1.00309e+02 2.04111e-04 DD step 35737499 load imb.: force 17.4% Step Time Lambda 35737500 714750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94071e+03 1.22353e+04 2.11968e+01 6.42018e+01 -9.09462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47043e+04 -1.52114e+04 -1.25601e+05 3.12941e+04 -9.43065e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 -1.84004e+01 1.88822e-04 DD step 35737999 load imb.: force 20.7% Step Time Lambda 35738000 714760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00573e+03 1.22768e+04 1.95397e+01 5.74196e+01 -9.05751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49479e+04 -1.52778e+04 -1.25441e+05 3.11060e+04 -9.43353e+04 Temperature Pressure (bar) Constr. rmsd 2.97544e+02 1.48542e+01 1.93408e-04 DD step 35738499 load imb.: force 18.0% Step Time Lambda 35738500 714770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03035e+03 1.21756e+04 2.37383e+01 5.14253e+01 -9.11867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45432e+04 -1.52426e+04 -1.25691e+05 3.10938e+04 -9.45976e+04 Temperature Pressure (bar) Constr. rmsd 2.97427e+02 -4.50167e+01 2.03558e-04 DD step 35738999 load imb.: force 19.9% Step Time Lambda 35739000 714780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05909e+03 1.22179e+04 2.24417e+01 4.43627e+01 -9.14866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46403e+04 -1.51985e+04 -1.25982e+05 3.19919e+04 -9.39898e+04 Temperature Pressure (bar) Constr. rmsd 3.06018e+02 -5.13105e+01 2.07651e-04 DD step 35739499 load imb.: force 24.1% Step Time Lambda 35739500 714790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23092e+03 1.24909e+04 1.66520e+01 6.57745e+01 -9.09055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55305e+04 -1.54160e+04 -1.26048e+05 3.15541e+04 -9.44937e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 5.57409e+01 2.01274e-04 DD step 35739999 load imb.: force 19.2% Step Time Lambda 35740000 714800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14241e+03 1.19135e+04 2.44448e+01 7.81008e+01 -9.16865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41926e+04 -1.52311e+04 -1.25952e+05 3.15408e+04 -9.44109e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 -1.08883e+01 2.01634e-04 DD step 35740499 load imb.: force 21.8% Step Time Lambda 35740500 714810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23124e+03 1.20811e+04 1.77184e+01 5.16602e+01 -9.14084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41636e+04 -1.53007e+04 -1.25491e+05 3.11902e+04 -9.43008e+04 Temperature Pressure (bar) Constr. rmsd 2.98349e+02 -3.88619e+01 1.87269e-04 DD step 35740999 load imb.: force 22.3% Step Time Lambda 35741000 714820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11842e+03 1.21173e+04 3.91108e+01 6.58015e+01 -9.16031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44355e+04 -1.51764e+04 -1.25874e+05 3.06907e+04 -9.51837e+04 Temperature Pressure (bar) Constr. rmsd 2.93571e+02 8.85589e+01 1.94924e-04 DD step 35741499 load imb.: force 19.2% Step Time Lambda 35741500 714830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04318e+03 1.23581e+04 2.41111e+01 4.40449e+01 -9.11921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45524e+04 -1.52091e+04 -1.25484e+05 3.12594e+04 -9.42248e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 3.02687e+01 1.97539e-04 DD step 35741999 load imb.: force 18.5% Step Time Lambda 35742000 714840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96643e+03 1.20999e+04 2.43620e+01 5.51124e+01 -9.13084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47772e+04 -1.51727e+04 -1.26113e+05 3.09672e+04 -9.51453e+04 Temperature Pressure (bar) Constr. rmsd 2.96217e+02 1.11306e+01 1.99338e-04 DD step 35742499 load imb.: force 20.1% Step Time Lambda 35742500 714850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15654e+03 1.22631e+04 3.24224e+01 5.62647e+01 -9.16533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49171e+04 -1.53839e+04 -1.26446e+05 3.16692e+04 -9.47767e+04 Temperature Pressure (bar) Constr. rmsd 3.02932e+02 -6.00917e+01 1.87281e-04 DD step 35742999 load imb.: force 18.5% Step Time Lambda 35743000 714860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01203e+03 1.19680e+04 2.86373e+01 5.04968e+01 -9.12138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46043e+04 -1.51357e+04 -1.25895e+05 3.14762e+04 -9.44183e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 1.54324e+02 1.94552e-04 DD step 35743499 load imb.: force 20.4% Step Time Lambda 35743500 714870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00188e+03 1.21251e+04 4.61082e+01 6.91962e+01 -9.11681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49384e+04 -1.53248e+04 -1.26189e+05 3.15193e+04 -9.46698e+04 Temperature Pressure (bar) Constr. rmsd 3.01497e+02 -4.63262e+01 1.86260e-04 DD step 35743999 load imb.: force 22.2% Step Time Lambda 35744000 714880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11314e+03 1.21243e+04 2.82825e+01 3.30734e+01 -9.18364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45871e+04 -1.52697e+04 -1.26394e+05 3.14558e+04 -9.49386e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 -1.11832e+01 2.00471e-04 DD step 35744499 load imb.: force 18.4% Step Time Lambda 35744500 714890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13221e+03 1.21409e+04 3.27157e+01 6.90759e+01 -9.11874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44105e+04 -1.53586e+04 -1.25582e+05 3.13909e+04 -9.41907e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 -4.17687e+01 1.94930e-04 DD step 35744999 load imb.: force 17.6% Step Time Lambda 35745000 714900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21504e+03 1.22350e+04 3.66404e+01 6.18699e+01 -9.12834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53053e+04 -1.53357e+04 -1.26376e+05 3.13550e+04 -9.50208e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 1.23719e+01 1.86918e-04 DD step 35745499 load imb.: force 18.4% Step Time Lambda 35745500 714910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01697e+03 1.22379e+04 2.44440e+01 6.44289e+01 -9.12819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43632e+04 -1.52221e+04 -1.25523e+05 3.15616e+04 -9.39617e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 -6.81901e+01 1.98905e-04 DD step 35745999 load imb.: force 23.0% Step Time Lambda 35746000 714920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03769e+03 1.24473e+04 4.48557e+01 6.25971e+01 -9.14271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52147e+04 -1.55265e+04 -1.26576e+05 3.15042e+04 -9.50717e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 2.61413e+01 2.08303e-04 DD step 35746499 load imb.: force 18.1% Step Time Lambda 35746500 714930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96595e+03 1.23340e+04 1.74126e+01 7.63210e+01 -9.10685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43976e+04 -1.53196e+04 -1.25392e+05 3.07801e+04 -9.46120e+04 Temperature Pressure (bar) Constr. rmsd 2.94426e+02 -4.92258e+01 1.84133e-04 DD step 35746999 load imb.: force 19.5% Step Time Lambda 35747000 714940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13404e+03 1.22162e+04 3.06537e+01 7.37783e+01 -9.13516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42520e+04 -1.51855e+04 -1.25334e+05 3.14858e+04 -9.38486e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 -3.95196e+01 1.96099e-04 DD step 35747499 load imb.: force 19.0% Step Time Lambda 35747500 714950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91735e+03 1.21457e+04 2.37074e+01 6.59522e+01 -9.15821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51900e+04 -1.52309e+04 -1.26850e+05 3.15827e+04 -9.52676e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 2.81884e+01 1.92706e-04 DD step 35747999 load imb.: force 17.4% Step Time Lambda 35748000 714960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24337e+03 1.21110e+04 2.93700e+01 7.72827e+01 -9.14195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39181e+04 -1.51189e+04 -1.24996e+05 3.12191e+04 -9.37765e+04 Temperature Pressure (bar) Constr. rmsd 2.98626e+02 -1.16985e+01 1.95726e-04 DD step 35748499 load imb.: force 18.7% Step Time Lambda 35748500 714970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12245e+03 1.21357e+04 3.05124e+01 6.78682e+01 -9.14770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46413e+04 -1.53421e+04 -1.26104e+05 3.10672e+04 -9.50368e+04 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 -6.76053e+01 1.93326e-04 DD step 35748999 load imb.: force 22.1% Step Time Lambda 35749000 714980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17846e+03 1.22539e+04 2.83187e+01 9.13740e+01 -9.10464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47709e+04 -1.53528e+04 -1.25618e+05 3.15123e+04 -9.41057e+04 Temperature Pressure (bar) Constr. rmsd 3.01430e+02 -2.11119e+01 2.04407e-04 DD step 35749499 load imb.: force 20.8% Step Time Lambda 35749500 714990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07047e+03 1.23601e+04 2.43353e+01 5.56042e+01 -9.14329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59874e+04 -1.53212e+04 -1.27231e+05 3.09546e+04 -9.62764e+04 Temperature Pressure (bar) Constr. rmsd 2.96096e+02 1.28083e+02 1.92746e-04 DD step 35749999 load imb.: force 23.6% Step Time Lambda 35750000 715000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94972e+03 1.22537e+04 2.02955e+01 7.14155e+01 -9.09830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41345e+04 -1.52804e+04 -1.25103e+05 3.13459e+04 -9.37568e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 4.62750e+01 2.02146e-04 DD step 35750499 load imb.: force 21.4% Step Time Lambda 35750500 715010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91280e+03 1.23561e+04 2.39996e+01 6.27808e+01 -9.06711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46752e+04 -1.52653e+04 -1.25256e+05 3.09871e+04 -9.42689e+04 Temperature Pressure (bar) Constr. rmsd 2.96406e+02 -1.02720e+02 1.88653e-04 DD step 35750999 load imb.: force 20.3% Step Time Lambda 35751000 715020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03387e+03 1.22574e+04 1.75720e+01 7.60297e+01 -9.09173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44616e+04 -1.53806e+04 -1.25375e+05 3.11980e+04 -9.41767e+04 Temperature Pressure (bar) Constr. rmsd 2.98424e+02 -6.86645e+01 1.88144e-04 DD step 35751499 load imb.: force 18.9% Step Time Lambda 35751500 715030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20779e+03 1.23961e+04 1.83185e+01 5.22537e+01 -9.10647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50841e+04 -1.54508e+04 -1.25925e+05 3.17333e+04 -9.41918e+04 Temperature Pressure (bar) Constr. rmsd 3.03545e+02 -5.82319e+00 1.93076e-04 DD step 35751999 load imb.: force 18.0% Step Time Lambda 35752000 715040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13002e+03 1.23761e+04 3.15716e+01 5.91771e+01 -9.13967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48354e+04 -1.53697e+04 -1.26005e+05 3.13097e+04 -9.46952e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 -2.00027e+01 1.90930e-04 DD step 35752499 load imb.: force 18.3% Step Time Lambda 35752500 715050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11857e+03 1.23093e+04 2.61265e+01 7.56790e+01 -9.11795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54856e+04 -1.53110e+04 -1.26446e+05 3.18181e+04 -9.46284e+04 Temperature Pressure (bar) Constr. rmsd 3.04356e+02 3.79916e+01 2.02548e-04 DD step 35752999 load imb.: force 19.5% Step Time Lambda 35753000 715060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00062e+03 1.21939e+04 3.24565e+01 5.04686e+01 -9.09117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47273e+04 -1.51310e+04 -1.25493e+05 3.11037e+04 -9.43889e+04 Temperature Pressure (bar) Constr. rmsd 2.97522e+02 -5.58076e+01 1.89142e-04 DD step 35753499 load imb.: force 19.1% Step Time Lambda 35753500 715070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07142e+03 1.25777e+04 1.39674e+01 6.65256e+01 -9.09003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52935e+04 -1.54840e+04 -1.25948e+05 3.17465e+04 -9.42017e+04 Temperature Pressure (bar) Constr. rmsd 3.03670e+02 2.83252e+01 1.97359e-04 DD step 35753999 load imb.: force 20.7% Step Time Lambda 35754000 715080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11906e+03 1.23129e+04 3.22030e+01 5.76461e+01 -9.14638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43785e+04 -1.52429e+04 -1.25563e+05 3.16196e+04 -9.39438e+04 Temperature Pressure (bar) Constr. rmsd 3.02457e+02 1.24226e+01 1.93054e-04 DD step 35754499 load imb.: force 18.0% Step Time Lambda 35754500 715090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89848e+03 1.22948e+04 3.38275e+01 5.72961e+01 -9.10632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42530e+04 -1.51886e+04 -1.25220e+05 3.14332e+04 -9.37872e+04 Temperature Pressure (bar) Constr. rmsd 3.00673e+02 -2.83259e+01 1.98337e-04 DD step 35754999 load imb.: force 19.7% Step Time Lambda 35755000 715100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96795e+03 1.21203e+04 3.79023e+01 7.11716e+01 -9.12352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47845e+04 -1.52042e+04 -1.26027e+05 3.14846e+04 -9.45420e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 2.15302e-01 1.99060e-04 DD step 35755499 load imb.: force 19.6% Step Time Lambda 35755500 715110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93694e+03 1.22988e+04 2.29373e+01 6.75625e+01 -9.09704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47342e+04 -1.52291e+04 -1.25607e+05 3.19620e+04 -9.36454e+04 Temperature Pressure (bar) Constr. rmsd 3.05732e+02 -1.13817e+01 2.01179e-04 DD step 35755999 load imb.: force 19.8% Step Time Lambda 35756000 715120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23776e+03 1.22458e+04 4.06234e+01 7.14195e+01 -9.10698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49678e+04 -1.53237e+04 -1.25766e+05 3.11963e+04 -9.45694e+04 Temperature Pressure (bar) Constr. rmsd 2.98408e+02 1.36642e+01 1.95596e-04 DD step 35756499 load imb.: force 18.4% Step Time Lambda 35756500 715130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90219e+03 1.24104e+04 1.70274e+01 6.22407e+01 -9.11355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44221e+04 -1.54449e+04 -1.25611e+05 3.15383e+04 -9.40723e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 5.44459e+00 1.87687e-04 DD step 35756999 load imb.: force 18.9% Step Time Lambda 35757000 715140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00151e+03 1.21312e+04 4.36753e+01 5.26255e+01 -9.07314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49674e+04 -1.51057e+04 -1.25575e+05 3.14853e+04 -9.40901e+04 Temperature Pressure (bar) Constr. rmsd 3.01172e+02 3.46257e+01 2.00778e-04 DD step 35757499 load imb.: force 19.0% Step Time Lambda 35757500 715150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80853e+03 1.23152e+04 3.01565e+01 4.66752e+01 -9.14330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48917e+04 -1.52135e+04 -1.26338e+05 3.15341e+04 -9.48034e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 -2.87172e+01 2.06498e-04 DD step 35757999 load imb.: force 19.9% Step Time Lambda 35758000 715160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05019e+03 1.22755e+04 2.80129e+01 6.46493e+01 -9.13930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46357e+04 -1.53272e+04 -1.25938e+05 3.11424e+04 -9.47953e+04 Temperature Pressure (bar) Constr. rmsd 2.97892e+02 1.69900e+01 1.93224e-04 DD step 35758499 load imb.: force 21.6% Step Time Lambda 35758500 715170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13263e+03 1.23715e+04 3.04833e+01 7.07013e+01 -9.14085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51341e+04 -1.52514e+04 -1.26189e+05 3.10292e+04 -9.51596e+04 Temperature Pressure (bar) Constr. rmsd 2.96809e+02 1.06294e+02 1.90598e-04 DD step 35758999 load imb.: force 17.3% Step Time Lambda 35759000 715180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94987e+03 1.22788e+04 3.24584e+01 5.39638e+01 -9.08612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45505e+04 -1.52202e+04 -1.25317e+05 3.14433e+04 -9.38734e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 2.72866e+01 1.96053e-04 DD step 35759499 load imb.: force 21.3% Step Time Lambda 35759500 715190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11098e+03 1.22274e+04 2.91461e+01 5.59150e+01 -9.12865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48392e+04 -1.52628e+04 -1.25965e+05 3.15068e+04 -9.44584e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 8.58107e+01 1.92351e-04 DD step 35759999 load imb.: force 19.0% Step Time Lambda 35760000 715200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07857e+03 1.22385e+04 3.11752e+01 5.31934e+01 -9.12151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55590e+04 -1.51994e+04 -1.26572e+05 3.14234e+04 -9.51486e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 8.10956e+01 2.01761e-04 DD step 35760499 load imb.: force 18.3% Step Time Lambda 35760500 715210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10993e+03 1.20260e+04 2.88449e+01 4.66694e+01 -9.11433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39958e+04 -1.50673e+04 -1.24995e+05 3.14853e+04 -9.35097e+04 Temperature Pressure (bar) Constr. rmsd 3.01172e+02 -3.84558e+01 1.93852e-04 DD step 35760999 load imb.: force 20.9% Step Time Lambda 35761000 715220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98724e+03 1.22726e+04 4.17043e+01 6.54392e+01 -9.07920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50622e+04 -1.53731e+04 -1.25860e+05 3.11770e+04 -9.46833e+04 Temperature Pressure (bar) Constr. rmsd 2.98223e+02 -6.63621e+01 1.94653e-04 DD step 35761499 load imb.: force 24.8% Step Time Lambda 35761500 715230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02114e+03 1.23008e+04 2.70806e+01 4.60605e+01 -9.12246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49980e+04 -1.52912e+04 -1.26119e+05 3.09560e+04 -9.51627e+04 Temperature Pressure (bar) Constr. rmsd 2.96109e+02 9.23195e+00 1.88568e-04 DD step 35761999 load imb.: force 16.9% Step Time Lambda 35762000 715240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17763e+03 1.22563e+04 3.17069e+01 6.29917e+01 -9.16634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49039e+04 -1.52668e+04 -1.26305e+05 3.12926e+04 -9.50128e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 1.42773e+02 1.85360e-04 DD step 35762499 load imb.: force 19.9% Step Time Lambda 35762500 715250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20171e+03 1.21384e+04 3.48285e+01 5.32994e+01 -9.13258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50727e+04 -1.52892e+04 -1.26259e+05 3.12652e+04 -9.49943e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 -2.70031e+01 2.03576e-04 DD step 35762999 load imb.: force 22.4% Step Time Lambda 35763000 715260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08314e+03 1.23286e+04 3.48627e+01 8.34090e+01 -9.12954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53129e+04 -1.54165e+04 -1.26495e+05 3.09797e+04 -9.55151e+04 Temperature Pressure (bar) Constr. rmsd 2.96336e+02 -2.09829e+01 1.84225e-04 DD step 35763499 load imb.: force 22.4% Step Time Lambda 35763500 715270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09173e+03 1.22373e+04 2.32968e+01 7.05474e+01 -9.17442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48698e+04 -1.53119e+04 -1.26503e+05 3.12961e+04 -9.52069e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 4.93933e+01 1.82966e-04 DD step 35763999 load imb.: force 18.4% Step Time Lambda 35764000 715280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26402e+03 1.23954e+04 1.60626e+01 8.16995e+01 -9.09211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47866e+04 -1.55350e+04 -1.25486e+05 3.14439e+04 -9.40417e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 -4.78451e+01 1.88265e-04 DD step 35764499 load imb.: force 19.3% Step Time Lambda 35764500 715290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00243e+03 1.21111e+04 1.67832e+01 5.53526e+01 -9.07461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43997e+04 -1.52445e+04 -1.25205e+05 3.07159e+04 -9.44887e+04 Temperature Pressure (bar) Constr. rmsd 2.93812e+02 -2.24919e+01 1.84848e-04 DD step 35764999 load imb.: force 19.0% Step Time Lambda 35765000 715300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18877e+03 1.22010e+04 4.23536e+01 4.88816e+01 -9.10169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49221e+04 -1.53591e+04 -1.25817e+05 3.13331e+04 -9.44840e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 3.07351e+01 1.92117e-04 DD step 35765499 load imb.: force 20.2% Step Time Lambda 35765500 715310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14010e+03 1.22946e+04 3.12186e+01 6.53160e+01 -9.12446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51855e+04 -1.53411e+04 -1.26240e+05 3.16521e+04 -9.45879e+04 Temperature Pressure (bar) Constr. rmsd 3.02767e+02 4.45662e+01 2.08714e-04 DD step 35765999 load imb.: force 18.9% Step Time Lambda 35766000 715320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05854e+03 1.19416e+04 3.20945e+01 5.57327e+01 -9.11365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42553e+04 -1.50543e+04 -1.25358e+05 3.18637e+04 -9.34945e+04 Temperature Pressure (bar) Constr. rmsd 3.04792e+02 -1.54270e+01 1.92878e-04 DD step 35766499 load imb.: force 20.5% Step Time Lambda 35766500 715330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05525e+03 1.21561e+04 3.92463e+01 6.06682e+01 -9.15472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51851e+04 -1.51943e+04 -1.26615e+05 3.10624e+04 -9.55530e+04 Temperature Pressure (bar) Constr. rmsd 2.97127e+02 -5.63632e+01 1.93225e-04 DD step 35766999 load imb.: force 20.1% Step Time Lambda 35767000 715340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25693e+03 1.22013e+04 2.41578e+01 5.52213e+01 -9.16371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42057e+04 -1.52864e+04 -1.25592e+05 3.11451e+04 -9.44465e+04 Temperature Pressure (bar) Constr. rmsd 2.97918e+02 3.20512e+00 2.02717e-04 DD step 35767499 load imb.: force 19.5% Step Time Lambda 35767500 715350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24945e+03 1.23032e+04 2.31464e+01 5.01771e+01 -9.13909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49771e+04 -1.53211e+04 -1.26063e+05 3.09601e+04 -9.51030e+04 Temperature Pressure (bar) Constr. rmsd 2.96148e+02 -6.62444e+01 1.99503e-04 DD step 35767999 load imb.: force 18.6% Step Time Lambda 35768000 715360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10768e+03 1.22658e+04 1.18092e+01 7.46352e+01 -9.09572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44862e+04 -1.52820e+04 -1.25266e+05 3.14265e+04 -9.38391e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 -3.42659e+01 1.90626e-04 DD step 35768499 load imb.: force 20.4% Step Time Lambda 35768500 715370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12418e+03 1.23329e+04 3.04946e+01 6.33147e+01 -9.17020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50346e+04 -1.52836e+04 -1.26469e+05 3.23363e+04 -9.41329e+04 Temperature Pressure (bar) Constr. rmsd 3.09312e+02 -2.54128e+01 1.99819e-04 DD step 35768999 load imb.: force 21.1% Step Time Lambda 35769000 715380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02311e+03 1.24380e+04 1.56814e+01 7.00777e+01 -9.13463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50538e+04 -1.53811e+04 -1.26234e+05 3.14655e+04 -9.47688e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 -1.98425e+01 2.12835e-04 DD step 35769499 load imb.: force 18.4% Step Time Lambda 35769500 715390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26482e+03 1.22561e+04 3.05131e+01 5.65048e+01 -9.12079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46623e+04 -1.52867e+04 -1.25549e+05 3.15771e+04 -9.39717e+04 Temperature Pressure (bar) Constr. rmsd 3.02051e+02 1.14545e+01 2.05819e-04 DD step 35769999 load imb.: force 17.0% Step Time Lambda 35770000 715400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97430e+03 1.22422e+04 1.91270e+01 6.24151e+01 -9.12307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47215e+04 -1.51812e+04 -1.25835e+05 3.17064e+04 -9.41290e+04 Temperature Pressure (bar) Constr. rmsd 3.03287e+02 -2.97902e+01 1.94821e-04 DD step 35770499 load imb.: force 20.3% Step Time Lambda 35770500 715410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26964e+03 1.22506e+04 1.52493e+01 7.61398e+01 -9.11081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48508e+04 -1.53293e+04 -1.25677e+05 3.11624e+04 -9.45141e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 4.93241e+01 1.92709e-04 DD step 35770999 load imb.: force 21.7% Step Time Lambda 35771000 715420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10083e+03 1.23068e+04 2.37361e+01 8.79926e+01 -9.08692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48407e+04 -1.53108e+04 -1.25501e+05 3.16912e+04 -9.38101e+04 Temperature Pressure (bar) Constr. rmsd 3.03142e+02 2.12047e+01 2.00097e-04 DD step 35771499 load imb.: force 20.8% Step Time Lambda 35771500 715430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09319e+03 1.23213e+04 3.02944e+01 6.54013e+01 -9.12243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49912e+04 -1.52873e+04 -1.25993e+05 3.08581e+04 -9.51345e+04 Temperature Pressure (bar) Constr. rmsd 2.95173e+02 -4.98437e+01 1.92142e-04 DD step 35771999 load imb.: force 18.4% Step Time Lambda 35772000 715440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05795e+03 1.21727e+04 2.82299e+01 6.79975e+01 -9.09480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47825e+04 -1.51545e+04 -1.25558e+05 3.14107e+04 -9.41475e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 -2.82623e+01 1.95063e-04 DD step 35772499 load imb.: force 20.5% Step Time Lambda 35772500 715450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05071e+03 1.24378e+04 1.61109e+01 6.02047e+01 -9.13715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50873e+04 -1.53285e+04 -1.26223e+05 3.11183e+04 -9.51042e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 1.30549e+01 1.98133e-04 DD step 35772999 load imb.: force 18.6% Step Time Lambda 35773000 715460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05694e+03 1.20257e+04 1.40816e+01 5.76080e+01 -9.13221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42691e+04 -1.51121e+04 -1.25549e+05 3.14596e+04 -9.40894e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 -4.01476e+01 1.93774e-04 DD step 35773499 load imb.: force 18.3% Step Time Lambda 35773500 715470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26905e+03 1.23039e+04 2.86500e+01 7.56824e+01 -9.15817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47606e+04 -1.53930e+04 -1.26058e+05 3.16096e+04 -9.44485e+04 Temperature Pressure (bar) Constr. rmsd 3.02361e+02 4.26183e+01 2.00896e-04 DD step 35773999 load imb.: force 18.2% Step Time Lambda 35774000 715480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16839e+03 1.20012e+04 1.78836e+01 5.09987e+01 -9.14069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43010e+04 -1.51597e+04 -1.25629e+05 3.17096e+04 -9.39195e+04 Temperature Pressure (bar) Constr. rmsd 3.03318e+02 -2.17235e+01 1.93822e-04 DD step 35774499 load imb.: force 23.7% Step Time Lambda 35774500 715490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10649e+03 1.23203e+04 2.73147e+01 5.61290e+01 -9.08268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47039e+04 -1.53000e+04 -1.25321e+05 3.14194e+04 -9.39011e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 -4.78581e+01 1.82062e-04 DD step 35774999 load imb.: force 20.5% Step Time Lambda 35775000 715500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06021e+03 1.23620e+04 1.91224e+01 4.69163e+01 -9.10070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55727e+04 -1.52498e+04 -1.26341e+05 3.12856e+04 -9.50558e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 -1.05664e+01 1.95715e-04 DD step 35775499 load imb.: force 19.5% Step Time Lambda 35775500 715510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97448e+03 1.24068e+04 3.04308e+01 7.28074e+01 -9.11159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55123e+04 -1.54324e+04 -1.26576e+05 3.12263e+04 -9.53499e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 1.42717e+01 1.96537e-04 DD step 35775999 load imb.: force 19.4% Step Time Lambda 35776000 715520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06162e+03 1.20796e+04 3.26340e+01 5.58212e+01 -9.18166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43040e+04 -1.50824e+04 -1.25973e+05 3.09998e+04 -9.49735e+04 Temperature Pressure (bar) Constr. rmsd 2.96529e+02 -1.01593e+01 1.93146e-04 DD step 35776499 load imb.: force 18.6% Step Time Lambda 35776500 715530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10780e+03 1.23510e+04 3.29267e+01 6.84213e+01 -9.11500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53330e+04 -1.52594e+04 -1.26182e+05 3.13406e+04 -9.48416e+04 Temperature Pressure (bar) Constr. rmsd 2.99788e+02 8.33392e+01 1.92005e-04 DD step 35776999 load imb.: force 19.4% Step Time Lambda 35777000 715540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88457e+03 1.24181e+04 2.74968e+01 4.75685e+01 -9.10188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52454e+04 -1.52206e+04 -1.26107e+05 3.12907e+04 -9.48164e+04 Temperature Pressure (bar) Constr. rmsd 2.99311e+02 -2.33425e+01 1.93961e-04 DD step 35777499 load imb.: force 18.2% Step Time Lambda 35777500 715550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79071e+03 1.22697e+04 3.07240e+01 5.49595e+01 -9.12352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49353e+04 -1.51189e+04 -1.26143e+05 3.17576e+04 -9.43858e+04 Temperature Pressure (bar) Constr. rmsd 3.03777e+02 -9.53946e+00 2.00536e-04 DD step 35777999 load imb.: force 17.9% Step Time Lambda 35778000 715560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82884e+03 1.24637e+04 2.22246e+01 6.51863e+01 -9.14338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50488e+04 -1.52756e+04 -1.26378e+05 3.14307e+04 -9.49475e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 -8.27759e+01 1.96321e-04 DD step 35778499 load imb.: force 21.3% Step Time Lambda 35778500 715570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97731e+03 1.22120e+04 3.13446e+01 4.76934e+01 -9.09959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46108e+04 -1.52278e+04 -1.25566e+05 3.15751e+04 -9.39911e+04 Temperature Pressure (bar) Constr. rmsd 3.02031e+02 -2.05654e+00 1.92693e-04 DD step 35778999 load imb.: force 19.2% Step Time Lambda 35779000 715580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16878e+03 1.20498e+04 4.15317e+01 6.79915e+01 -9.11288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45103e+04 -1.52713e+04 -1.25582e+05 3.14726e+04 -9.41097e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 9.52228e+01 1.98805e-04 DD step 35779499 load imb.: force 22.0% Step Time Lambda 35779500 715590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06908e+03 1.23833e+04 1.55257e+01 5.33716e+01 -9.12430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49370e+04 -1.52786e+04 -1.25937e+05 3.14882e+04 -9.44492e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 -5.22187e+01 1.92233e-04 DD step 35779999 load imb.: force 19.5% Step Time Lambda 35780000 715600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00846e+03 1.21159e+04 4.09119e+01 5.73479e+01 -9.12452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34938e+04 -1.50749e+04 -1.24591e+05 3.21585e+04 -9.24327e+04 Temperature Pressure (bar) Constr. rmsd 3.07612e+02 8.07765e+01 1.93177e-04 DD step 35780499 load imb.: force 18.6% Step Time Lambda 35780500 715610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05694e+03 1.22776e+04 3.29672e+01 5.87399e+01 -9.08279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46794e+04 -1.51987e+04 -1.25280e+05 3.19424e+04 -9.33375e+04 Temperature Pressure (bar) Constr. rmsd 3.05545e+02 5.13737e+01 1.99304e-04 DD step 35780999 load imb.: force 19.9% Step Time Lambda 35781000 715620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10858e+03 1.20492e+04 1.80840e+01 5.47398e+01 -9.14653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47910e+04 -1.53425e+04 -1.26368e+05 3.15151e+04 -9.48530e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 4.92394e+01 1.99998e-04 DD step 35781499 load imb.: force 19.5% Step Time Lambda 35781500 715630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06674e+03 1.21490e+04 3.01809e+01 6.30186e+01 -9.09955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43475e+04 -1.51895e+04 -1.25224e+05 3.12594e+04 -9.39642e+04 Temperature Pressure (bar) Constr. rmsd 2.99011e+02 2.50859e+00 1.99868e-04 DD step 35781999 load imb.: force 21.3% Step Time Lambda 35782000 715640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31256e+03 1.23107e+04 3.26794e+01 6.92319e+01 -9.08803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46817e+04 -1.53428e+04 -1.25179e+05 3.14947e+04 -9.36848e+04 Temperature Pressure (bar) Constr. rmsd 3.01262e+02 -4.96682e+01 1.92543e-04 DD step 35782499 load imb.: force 19.9% Step Time Lambda 35782500 715650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12322e+03 1.22538e+04 1.96077e+01 6.97809e+01 -9.11459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44401e+04 -1.52726e+04 -1.25392e+05 3.13195e+04 -9.40728e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 -1.00917e+02 1.89910e-04 DD step 35782999 load imb.: force 19.2% Step Time Lambda 35783000 715660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96251e+03 1.21399e+04 2.91503e+01 4.99550e+01 -9.05183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45310e+04 -1.52010e+04 -1.25069e+05 3.10238e+04 -9.40450e+04 Temperature Pressure (bar) Constr. rmsd 2.96758e+02 -2.27023e+01 2.00770e-04 DD step 35783499 load imb.: force 19.0% Step Time Lambda 35783500 715670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00755e+03 1.23262e+04 2.02028e+01 7.61035e+01 -9.08272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48205e+04 -1.52559e+04 -1.25474e+05 3.13723e+04 -9.41013e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 -1.06536e+01 1.92354e-04 DD step 35783999 load imb.: force 19.5% Step Time Lambda 35784000 715680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08480e+03 1.20908e+04 2.07570e+01 6.21061e+01 -9.15602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46619e+04 -1.52565e+04 -1.26220e+05 3.12285e+04 -9.49916e+04 Temperature Pressure (bar) Constr. rmsd 2.98716e+02 1.70602e+01 1.98323e-04 DD step 35784499 load imb.: force 22.1% Step Time Lambda 35784500 715690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11568e+03 1.22708e+04 2.27132e+01 7.81940e+01 -9.11218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51585e+04 -1.54116e+04 -1.26204e+05 3.16613e+04 -9.45432e+04 Temperature Pressure (bar) Constr. rmsd 3.02855e+02 4.52121e+01 2.04298e-04 DD step 35784999 load imb.: force 23.2% Step Time Lambda 35785000 715700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26210e+03 1.22709e+04 3.03954e+01 6.61309e+01 -9.12805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51710e+04 -1.52466e+04 -1.26069e+05 3.13879e+04 -9.46807e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 -2.64212e+01 2.04653e-04 DD step 35785499 load imb.: force 20.2% Step Time Lambda 35785500 715710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88348e+03 1.22340e+04 1.57500e+01 6.10264e+01 -9.10713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47032e+04 -1.50873e+04 -1.25668e+05 3.11397e+04 -9.45279e+04 Temperature Pressure (bar) Constr. rmsd 2.97867e+02 -4.38837e+01 1.84604e-04 DD step 35785999 load imb.: force 20.5% Step Time Lambda 35786000 715720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02332e+03 1.21178e+04 2.74251e+01 5.74133e+01 -9.14564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42451e+04 -1.52442e+04 -1.25720e+05 3.12455e+04 -9.44743e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 -8.22940e+01 2.01515e-04 DD step 35786499 load imb.: force 16.4% Step Time Lambda 35786500 715730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27833e+03 1.22417e+04 3.40223e+01 4.43327e+01 -9.16217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48711e+04 -1.53837e+04 -1.26278e+05 3.14909e+04 -9.47871e+04 Temperature Pressure (bar) Constr. rmsd 3.01226e+02 7.38982e+01 1.99200e-04 DD step 35786999 load imb.: force 18.9% Step Time Lambda 35787000 715740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07417e+03 1.22399e+04 2.27477e+01 6.52442e+01 -9.12612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47079e+04 -1.52870e+04 -1.25854e+05 3.16903e+04 -9.41636e+04 Temperature Pressure (bar) Constr. rmsd 3.03133e+02 5.68249e+01 1.91904e-04 DD step 35787499 load imb.: force 19.1% Step Time Lambda 35787500 715750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96815e+03 1.24445e+04 2.56929e+01 5.44357e+01 -9.15754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48021e+04 -1.53237e+04 -1.26208e+05 3.14527e+04 -9.47558e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 3.86987e+01 1.89879e-04 DD step 35787999 load imb.: force 19.0% Step Time Lambda 35788000 715760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04389e+03 1.21780e+04 1.63465e+01 5.97017e+01 -9.08126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51593e+04 -1.52491e+04 -1.25923e+05 3.14348e+04 -9.44882e+04 Temperature Pressure (bar) Constr. rmsd 3.00689e+02 8.59669e+01 1.81600e-04 DD step 35788499 load imb.: force 19.7% Step Time Lambda 35788500 715770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08849e+03 1.21139e+04 2.56854e+01 5.60115e+01 -9.09671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46365e+04 -1.51990e+04 -1.25518e+05 3.12982e+04 -9.42203e+04 Temperature Pressure (bar) Constr. rmsd 2.99382e+02 -4.47830e+00 2.01890e-04 DD step 35788999 load imb.: force 19.1% Step Time Lambda 35789000 715780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98109e+03 1.21863e+04 2.53548e+01 8.94715e+01 -9.04745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45173e+04 -1.52107e+04 -1.24920e+05 3.13639e+04 -9.35564e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 -5.27998e+01 1.91655e-04 DD step 35789499 load imb.: force 19.5% Step Time Lambda 35789500 715790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29542e+03 1.23427e+04 2.36391e+01 6.77498e+01 -9.12301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50446e+04 -1.53071e+04 -1.25852e+05 3.15531e+04 -9.42992e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 -1.03254e+01 1.92072e-04 DD step 35789999 load imb.: force 19.2% Step Time Lambda 35790000 715800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99454e+03 1.22038e+04 2.38142e+01 6.49716e+01 -9.12206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48914e+04 -1.52073e+04 -1.26032e+05 3.15039e+04 -9.45283e+04 Temperature Pressure (bar) Constr. rmsd 3.01350e+02 1.78918e+01 1.93314e-04 DD step 35790499 load imb.: force 18.3% Step Time Lambda 35790500 715810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97769e+03 1.21904e+04 2.83647e+01 6.95429e+01 -9.09098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47787e+04 -1.51508e+04 -1.25573e+05 3.13709e+04 -9.42023e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 -5.51250e+01 1.93571e-04 DD step 35790999 load imb.: force 20.3% Step Time Lambda 35791000 715820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11670e+03 1.22474e+04 2.59378e+01 6.67084e+01 -9.15335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43452e+04 -1.51772e+04 -1.25599e+05 3.15197e+04 -9.40795e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 -4.30222e+01 2.07178e-04 DD step 35791499 load imb.: force 19.2% Step Time Lambda 35791500 715830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15327e+03 1.24552e+04 2.37682e+01 5.11250e+01 -9.13714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46246e+04 -1.52360e+04 -1.25549e+05 3.12688e+04 -9.42797e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 -7.76386e+00 1.96346e-04 DD step 35791999 load imb.: force 20.5% Step Time Lambda 35792000 715840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96985e+03 1.23301e+04 2.88960e+01 5.81778e+01 -9.08966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46962e+04 -1.52138e+04 -1.25420e+05 3.12975e+04 -9.41221e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 9.49968e+01 1.99179e-04 DD step 35792499 load imb.: force 20.2% Step Time Lambda 35792500 715850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32906e+03 1.22456e+04 1.54207e+01 5.66386e+01 -9.10277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50484e+04 -1.54370e+04 -1.25866e+05 3.15594e+04 -9.43069e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 4.88283e+01 1.99215e-04 DD step 35792999 load imb.: force 18.6% Step Time Lambda 35793000 715860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03359e+03 1.22312e+04 3.78580e+01 8.29365e+01 -9.10378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49847e+04 -1.53602e+04 -1.25997e+05 3.18031e+04 -9.41941e+04 Temperature Pressure (bar) Constr. rmsd 3.04212e+02 -1.98598e+01 1.95633e-04 DD step 35793499 load imb.: force 16.3% Step Time Lambda 35793500 715870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06342e+03 1.20907e+04 4.37198e+01 6.93177e+01 -9.13901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41259e+04 -1.51239e+04 -1.25373e+05 3.14164e+04 -9.39563e+04 Temperature Pressure (bar) Constr. rmsd 3.00513e+02 -5.45807e+01 1.91968e-04 DD step 35793999 load imb.: force 20.5% Step Time Lambda 35794000 715880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06024e+03 1.22251e+04 1.74733e+01 6.41297e+01 -9.14298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46283e+04 -1.51952e+04 -1.25886e+05 3.14081e+04 -9.44783e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 6.62308e+01 1.87851e-04 DD step 35794499 load imb.: force 19.3% Step Time Lambda 35794500 715890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08819e+03 1.21051e+04 3.26376e+01 5.94547e+01 -9.14027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45089e+04 -1.52527e+04 -1.25879e+05 3.15297e+04 -9.43491e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 1.38152e+01 2.09249e-04 DD step 35794999 load imb.: force 17.1% Step Time Lambda 35795000 715900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05180e+03 1.21445e+04 3.16460e+01 5.35960e+01 -9.12506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39286e+04 -1.51279e+04 -1.25026e+05 3.12355e+04 -9.37901e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 -9.36555e+01 2.02850e-04 DD step 35795499 load imb.: force 19.2% Step Time Lambda 35795500 715910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29158e+03 1.18504e+04 2.06143e+01 4.78066e+01 -9.15752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42783e+04 -1.51431e+04 -1.25786e+05 3.16028e+04 -9.41834e+04 Temperature Pressure (bar) Constr. rmsd 3.02296e+02 6.66325e+01 1.86774e-04 DD step 35795999 load imb.: force 16.6% Step Time Lambda 35796000 715920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98449e+03 1.22449e+04 4.13580e+01 6.28288e+01 -9.13759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44973e+04 -1.52962e+04 -1.25836e+05 3.13361e+04 -9.44997e+04 Temperature Pressure (bar) Constr. rmsd 2.99745e+02 3.66058e+01 2.00127e-04 DD step 35796499 load imb.: force 17.6% Step Time Lambda 35796500 715930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05505e+03 1.22350e+04 3.12947e+01 5.00267e+01 -9.12262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50213e+04 -1.52906e+04 -1.26167e+05 3.12484e+04 -9.49184e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 -4.38703e+01 1.99176e-04 DD step 35796999 load imb.: force 19.5% Step Time Lambda 35797000 715940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05792e+03 1.21208e+04 1.42851e+01 5.34184e+01 -9.13098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48271e+04 -1.51729e+04 -1.26063e+05 3.12171e+04 -9.48462e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 -7.42342e+01 2.03598e-04 DD step 35797499 load imb.: force 21.5% Step Time Lambda 35797500 715950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11797e+03 1.21401e+04 4.82661e+01 6.73213e+01 -9.10884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50063e+04 -1.52809e+04 -1.26002e+05 3.13304e+04 -9.46716e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 -4.32510e+01 2.05228e-04 DD step 35797999 load imb.: force 19.4% Step Time Lambda 35798000 715960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22945e+03 1.23140e+04 3.61819e+01 9.14624e+01 -9.07165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53403e+04 -1.53136e+04 -1.25699e+05 3.16803e+04 -9.40189e+04 Temperature Pressure (bar) Constr. rmsd 3.03038e+02 7.87599e+01 1.96542e-04 DD step 35798499 load imb.: force 18.5% Step Time Lambda 35798500 715970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18728e+03 1.22993e+04 2.34661e+01 5.06058e+01 -9.07171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51177e+04 -1.52068e+04 -1.25481e+05 3.15814e+04 -9.38996e+04 Temperature Pressure (bar) Constr. rmsd 3.02092e+02 8.73558e+01 2.13177e-04 DD step 35798999 load imb.: force 18.6% Step Time Lambda 35799000 715980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16563e+03 1.22378e+04 2.60394e+01 5.23526e+01 -9.11247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49359e+04 -1.52289e+04 -1.25808e+05 3.10951e+04 -9.47125e+04 Temperature Pressure (bar) Constr. rmsd 2.97440e+02 9.99858e+01 1.87615e-04 DD step 35799499 load imb.: force 17.7% Step Time Lambda 35799500 715990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99860e+03 1.21670e+04 2.63574e+01 4.29836e+01 -9.09720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47184e+04 -1.51976e+04 -1.25653e+05 3.12035e+04 -9.44495e+04 Temperature Pressure (bar) Constr. rmsd 2.98477e+02 -2.57336e+01 1.98597e-04 DD step 35799999 load imb.: force 18.6% Step Time Lambda 35800000 716000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09548e+03 1.23482e+04 3.29261e+01 5.78320e+01 -9.13929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44852e+04 -1.53398e+04 -1.25683e+05 3.11142e+04 -9.45692e+04 Temperature Pressure (bar) Constr. rmsd 2.97623e+02 -7.27337e+00 1.95054e-04 DD step 35800499 load imb.: force 20.0% Step Time Lambda 35800500 716010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96959e+03 1.21801e+04 2.39937e+01 6.07376e+01 -9.06372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49299e+04 -1.52423e+04 -1.25575e+05 3.15361e+04 -9.40389e+04 Temperature Pressure (bar) Constr. rmsd 3.01658e+02 7.07292e+01 2.05387e-04 DD step 35800999 load imb.: force 17.6% Step Time Lambda 35801000 716020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93939e+03 1.23183e+04 2.83724e+01 6.44712e+01 -9.11819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47141e+04 -1.52215e+04 -1.25767e+05 3.09490e+04 -9.48179e+04 Temperature Pressure (bar) Constr. rmsd 2.96042e+02 3.64358e+01 1.87925e-04 DD step 35801499 load imb.: force 22.5% Step Time Lambda 35801500 716030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87424e+03 1.22006e+04 2.83036e+01 5.89290e+01 -9.12335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46917e+04 -1.52424e+04 -1.26006e+05 3.13408e+04 -9.46647e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 5.35119e+01 1.90524e-04 DD step 35801999 load imb.: force 20.7% Step Time Lambda 35802000 716040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92467e+03 1.22086e+04 2.43754e+01 6.67905e+01 -9.17776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46611e+04 -1.53152e+04 -1.26530e+05 3.12735e+04 -9.52560e+04 Temperature Pressure (bar) Constr. rmsd 2.99146e+02 -1.32477e+01 1.89487e-04 DD step 35802499 load imb.: force 22.6% Step Time Lambda 35802500 716050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97553e+03 1.24149e+04 1.92943e+01 7.91839e+01 -9.07609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54436e+04 -1.54021e+04 -1.26118e+05 3.16008e+04 -9.45169e+04 Temperature Pressure (bar) Constr. rmsd 3.02277e+02 -4.12453e+01 1.90696e-04 DD step 35802999 load imb.: force 20.0% Step Time Lambda 35803000 716060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95187e+03 1.22128e+04 2.52778e+01 7.40390e+01 -9.10708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50694e+04 -1.52045e+04 -1.26081e+05 3.10987e+04 -9.49819e+04 Temperature Pressure (bar) Constr. rmsd 2.97474e+02 -6.93525e+01 1.99036e-04 DD step 35803499 load imb.: force 19.5% Step Time Lambda 35803500 716070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11375e+03 1.20655e+04 3.42606e+01 8.26042e+01 -9.14971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44471e+04 -1.53013e+04 -1.25949e+05 3.12613e+04 -9.46881e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 -2.26802e+00 2.03562e-04 DD step 35803999 load imb.: force 22.4% Step Time Lambda 35804000 716080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10900e+03 1.20122e+04 4.15140e+01 5.92619e+01 -9.14962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44095e+04 -1.52329e+04 -1.25917e+05 3.15367e+04 -9.43800e+04 Temperature Pressure (bar) Constr. rmsd 3.01664e+02 -2.81232e+01 1.87533e-04 DD step 35804499 load imb.: force 19.7% Step Time Lambda 35804500 716090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94630e+03 1.20249e+04 3.59263e+01 5.64119e+01 -9.07392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47387e+04 -1.51248e+04 -1.25539e+05 3.13809e+04 -9.41582e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 6.70373e+01 1.90133e-04 DD step 35804999 load imb.: force 19.7% Step Time Lambda 35805000 716100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81967e+03 1.21476e+04 2.80603e+01 6.21560e+01 -9.10949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47153e+04 -1.52425e+04 -1.25995e+05 3.06287e+04 -9.53665e+04 Temperature Pressure (bar) Constr. rmsd 2.92978e+02 7.00056e+01 1.98856e-04 DD step 35805499 load imb.: force 21.7% Step Time Lambda 35805500 716110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10787e+03 1.22921e+04 2.24966e+01 4.71255e+01 -9.11055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48563e+04 -1.51668e+04 -1.25659e+05 3.12717e+04 -9.43874e+04 Temperature Pressure (bar) Constr. rmsd 2.99129e+02 2.89757e+01 1.99159e-04 DD step 35805999 load imb.: force 17.9% Step Time Lambda 35806000 716120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06734e+03 1.21633e+04 3.17336e+01 6.58275e+01 -9.11753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49270e+04 -1.51722e+04 -1.25946e+05 3.09678e+04 -9.49785e+04 Temperature Pressure (bar) Constr. rmsd 2.96222e+02 -2.45372e+01 1.97509e-04 DD step 35806499 load imb.: force 19.1% Step Time Lambda 35806500 716130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08600e+03 1.20885e+04 1.62106e+01 5.25462e+01 -9.10259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44859e+04 -1.52102e+04 -1.25479e+05 3.16257e+04 -9.38532e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 -4.89367e+01 1.91361e-04 DD step 35806999 load imb.: force 21.0% Step Time Lambda 35807000 716140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95013e+03 1.20437e+04 1.39282e+01 6.72876e+01 -9.12156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39540e+04 -1.49962e+04 -1.25091e+05 3.19313e+04 -9.31595e+04 Temperature Pressure (bar) Constr. rmsd 3.05438e+02 3.46642e+01 1.95425e-04 DD step 35807499 load imb.: force 17.3% Step Time Lambda 35807500 716150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96240e+03 1.24150e+04 2.08166e+01 5.48948e+01 -9.05970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45125e+04 -1.52466e+04 -1.24903e+05 3.11125e+04 -9.37905e+04 Temperature Pressure (bar) Constr. rmsd 2.97607e+02 2.74096e+01 2.07371e-04 DD step 35807999 load imb.: force 20.9% Step Time Lambda 35808000 716160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04738e+03 1.23884e+04 2.92449e+01 5.90630e+01 -9.13205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50310e+04 -1.52656e+04 -1.26093e+05 3.13338e+04 -9.47592e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 -1.61971e+01 2.08879e-04 DD step 35808499 load imb.: force 19.2% Step Time Lambda 35808500 716170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22373e+03 1.24944e+04 2.73991e+01 6.29777e+01 -9.12417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50958e+04 -1.53728e+04 -1.25902e+05 3.10709e+04 -9.48308e+04 Temperature Pressure (bar) Constr. rmsd 2.97208e+02 -5.31740e+01 1.96443e-04 DD step 35808999 load imb.: force 24.0% Step Time Lambda 35809000 716180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27449e+03 1.22621e+04 2.83121e+01 7.88130e+01 -9.12942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57038e+04 -1.54486e+04 -1.26803e+05 3.11837e+04 -9.56193e+04 Temperature Pressure (bar) Constr. rmsd 2.98287e+02 2.38533e+01 1.93667e-04 DD step 35809499 load imb.: force 19.2% Step Time Lambda 35809500 716190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97268e+03 1.20074e+04 2.60313e+01 3.24648e+01 -9.11319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42851e+04 -1.50677e+04 -1.25446e+05 3.16414e+04 -9.38047e+04 Temperature Pressure (bar) Constr. rmsd 3.02665e+02 -7.39053e+00 1.98706e-04 DD step 35809999 load imb.: force 17.7% Step Time Lambda 35810000 716200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18236e+03 1.20745e+04 1.64245e+01 5.79130e+01 -9.14468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44830e+04 -1.52726e+04 -1.25871e+05 3.13203e+04 -9.45509e+04 Temperature Pressure (bar) Constr. rmsd 2.99594e+02 4.69315e+01 1.99758e-04 DD step 35810499 load imb.: force 18.0% Step Time Lambda 35810500 716210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88005e+03 1.23628e+04 4.42130e+01 7.15397e+01 -9.13489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48596e+04 -1.51470e+04 -1.25997e+05 3.13153e+04 -9.46816e+04 Temperature Pressure (bar) Constr. rmsd 2.99546e+02 6.84469e+01 1.92555e-04 DD step 35810999 load imb.: force 20.4% Step Time Lambda 35811000 716220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16173e+03 1.20846e+04 2.98295e+01 7.34775e+01 -9.07881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50146e+04 -1.51547e+04 -1.25608e+05 3.14611e+04 -9.41466e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 4.69046e+01 2.03390e-04 DD step 35811499 load imb.: force 17.1% Step Time Lambda 35811500 716230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09091e+03 1.20149e+04 2.83405e+01 4.68512e+01 -9.10512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37758e+04 -1.51585e+04 -1.24804e+05 3.14791e+04 -9.33254e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 -1.47460e+01 1.97912e-04 DD step 35811999 load imb.: force 18.0% Step Time Lambda 35812000 716240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02991e+03 1.21638e+04 5.17549e+01 5.21030e+01 -9.09930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51031e+04 -1.50456e+04 -1.25844e+05 3.17646e+04 -9.40794e+04 Temperature Pressure (bar) Constr. rmsd 3.03844e+02 -2.50247e+01 2.10628e-04 DD step 35812499 load imb.: force 18.9% Step Time Lambda 35812500 716250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02947e+03 1.22215e+04 5.13477e+01 5.60931e+01 -9.10530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48546e+04 -1.52250e+04 -1.25774e+05 3.14461e+04 -9.43281e+04 Temperature Pressure (bar) Constr. rmsd 3.00797e+02 8.18408e+01 1.89845e-04 DD step 35812999 load imb.: force 21.9% Step Time Lambda 35813000 716260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01522e+03 1.21832e+04 2.82595e+01 6.87068e+01 -9.11611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49119e+04 -1.52699e+04 -1.26048e+05 3.13343e+04 -9.47132e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 1.61976e+01 2.02049e-04 DD step 35813499 load imb.: force 18.0% Step Time Lambda 35813500 716270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87454e+03 1.22283e+04 4.10128e+01 5.84562e+01 -9.19767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44188e+04 -1.51466e+04 -1.26340e+05 3.12346e+04 -9.51052e+04 Temperature Pressure (bar) Constr. rmsd 2.98774e+02 2.12898e-02 1.93105e-04 DD step 35813999 load imb.: force 20.1% Step Time Lambda 35814000 716280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09769e+03 1.22793e+04 2.99021e+01 4.97274e+01 -9.14663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45106e+04 -1.53056e+04 -1.25826e+05 3.10768e+04 -9.47490e+04 Temperature Pressure (bar) Constr. rmsd 2.97264e+02 -2.35107e+01 1.86891e-04 DD step 35814499 load imb.: force 18.6% Step Time Lambda 35814500 716290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89881e+03 1.22206e+04 1.41285e+01 6.90259e+01 -9.14541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46250e+04 -1.53170e+04 -1.26194e+05 3.14253e+04 -9.47684e+04 Temperature Pressure (bar) Constr. rmsd 3.00598e+02 6.19565e+01 1.92666e-04 DD step 35814999 load imb.: force 20.9% Step Time Lambda 35815000 716300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13233e+03 1.23631e+04 4.17972e+01 5.86490e+01 -9.12121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55680e+04 -1.52892e+04 -1.26474e+05 3.11910e+04 -9.52825e+04 Temperature Pressure (bar) Constr. rmsd 2.98357e+02 -3.63655e+01 2.01780e-04 DD step 35815499 load imb.: force 18.7% Step Time Lambda 35815500 716310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98707e+03 1.22511e+04 4.03911e+01 7.14554e+01 -9.13461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49667e+04 -1.52964e+04 -1.26259e+05 3.12868e+04 -9.49724e+04 Temperature Pressure (bar) Constr. rmsd 2.99274e+02 -4.84906e+00 1.92211e-04 DD step 35815999 load imb.: force 19.7% Step Time Lambda 35816000 716320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09085e+03 1.22461e+04 3.86768e+01 5.46649e+01 -9.08665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45818e+04 -1.52145e+04 -1.25233e+05 3.11571e+04 -9.40755e+04 Temperature Pressure (bar) Constr. rmsd 2.98033e+02 -5.95846e+01 1.92706e-04 DD step 35816499 load imb.: force 18.7% Step Time Lambda 35816500 716330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96442e+03 1.23082e+04 3.39528e+01 4.77376e+01 -9.12651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49798e+04 -1.51498e+04 -1.26040e+05 3.11615e+04 -9.48788e+04 Temperature Pressure (bar) Constr. rmsd 2.98075e+02 6.33345e+01 1.92806e-04 DD step 35816999 load imb.: force 17.7% Step Time Lambda 35817000 716340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98990e+03 1.23696e+04 3.77579e+01 6.56156e+01 -9.08048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53200e+04 -1.53087e+04 -1.25971e+05 3.15079e+04 -9.44626e+04 Temperature Pressure (bar) Constr. rmsd 3.01389e+02 3.05374e+01 2.01865e-04 DD step 35817499 load imb.: force 20.0% Step Time Lambda 35817500 716350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15828e+03 1.23182e+04 5.16535e+01 5.83685e+01 -9.10398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48891e+04 -1.53390e+04 -1.25681e+05 3.12729e+04 -9.44085e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 1.27874e+01 1.91539e-04 DD step 35817999 load imb.: force 18.6% Step Time Lambda 35818000 716360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02588e+03 1.21711e+04 4.89174e+01 6.42069e+01 -9.10660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41456e+04 -1.52149e+04 -1.25116e+05 3.14877e+04 -9.36286e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 1.29773e+01 2.06501e-04 DD step 35818499 load imb.: force 20.3% Step Time Lambda 35818500 716370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95619e+03 1.22556e+04 2.83217e+01 6.60253e+01 -9.14814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48469e+04 -1.52517e+04 -1.26274e+05 3.08390e+04 -9.54349e+04 Temperature Pressure (bar) Constr. rmsd 2.94990e+02 -2.74122e+01 1.93297e-04 DD step 35818999 load imb.: force 19.2% Step Time Lambda 35819000 716380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09822e+03 1.22665e+04 3.32634e+01 4.18515e+01 -9.12674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52372e+04 -1.53037e+04 -1.26369e+05 3.13587e+04 -9.50098e+04 Temperature Pressure (bar) Constr. rmsd 2.99961e+02 1.81001e+01 1.99847e-04 DD step 35819499 load imb.: force 19.8% Step Time Lambda 35819500 716390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16582e+03 1.21518e+04 1.83281e+01 7.87083e+01 -9.09782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51566e+04 -1.53638e+04 -1.26084e+05 3.15641e+04 -9.45198e+04 Temperature Pressure (bar) Constr. rmsd 3.01926e+02 1.02917e+02 2.10267e-04 DD step 35819999 load imb.: force 19.8% Step Time Lambda 35820000 716400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02363e+03 1.23508e+04 2.03493e+01 6.29591e+01 -9.13659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52410e+04 -1.54915e+04 -1.26641e+05 3.10770e+04 -9.55636e+04 Temperature Pressure (bar) Constr. rmsd 2.97267e+02 -1.90198e+01 1.94439e-04 DD step 35820499 load imb.: force 18.7% Step Time Lambda 35820500 716410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82453e+03 1.22306e+04 4.47420e+01 5.27399e+01 -9.09835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52528e+04 -1.53029e+04 -1.26387e+05 3.14869e+04 -9.48997e+04 Temperature Pressure (bar) Constr. rmsd 3.01187e+02 1.01296e+02 1.84449e-04 DD step 35820999 load imb.: force 17.1% Step Time Lambda 35821000 716420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13146e+03 1.25778e+04 2.95591e+01 7.06734e+01 -9.12496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49762e+04 -1.54220e+04 -1.25838e+05 3.14841e+04 -9.43543e+04 Temperature Pressure (bar) Constr. rmsd 3.01161e+02 -4.33537e+01 1.92898e-04 DD step 35821499 load imb.: force 20.9% Step Time Lambda 35821500 716430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06272e+03 1.21367e+04 3.45876e+01 5.50649e+01 -9.13648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45067e+04 -1.52372e+04 -1.25820e+05 3.21958e+04 -9.36238e+04 Temperature Pressure (bar) Constr. rmsd 3.07969e+02 -8.14436e+01 2.07916e-04 DD step 35821999 load imb.: force 18.6% Step Time Lambda 35822000 716440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05210e+03 1.23540e+04 3.86969e+01 6.60020e+01 -9.12455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49917e+04 -1.52615e+04 -1.25988e+05 3.17378e+04 -9.42501e+04 Temperature Pressure (bar) Constr. rmsd 3.03588e+02 5.27231e+01 1.97175e-04 DD step 35822499 load imb.: force 21.4% Step Time Lambda 35822500 716450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07098e+03 1.21952e+04 3.67285e+01 5.70527e+01 -9.11634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48292e+04 -1.51937e+04 -1.25826e+05 3.13608e+04 -9.44655e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 -1.72984e+01 1.84609e-04 DD step 35822999 load imb.: force 19.8% Step Time Lambda 35823000 716460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14133e+03 1.20640e+04 2.84060e+01 5.95418e+01 -9.07233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50969e+04 -1.52553e+04 -1.25782e+05 3.14011e+04 -9.43810e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 9.94391e+01 1.99944e-04 DD step 35823499 load imb.: force 17.6% Step Time Lambda 35823500 716470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86457e+03 1.23756e+04 2.71418e+01 5.34750e+01 -9.09492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42686e+04 -1.51991e+04 -1.25096e+05 3.09954e+04 -9.41007e+04 Temperature Pressure (bar) Constr. rmsd 2.96486e+02 4.39542e+01 1.88601e-04 DD step 35823999 load imb.: force 19.6% Step Time Lambda 35824000 716480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94724e+03 1.22729e+04 2.06463e+01 8.04751e+01 -9.11759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45971e+04 -1.52527e+04 -1.25705e+05 3.17043e+04 -9.40002e+04 Temperature Pressure (bar) Constr. rmsd 3.03267e+02 7.03139e+01 1.97982e-04 DD step 35824499 load imb.: force 18.9% Step Time Lambda 35824500 716490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10624e+03 1.21612e+04 1.26494e+01 6.20900e+01 -9.07128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47170e+04 -1.52558e+04 -1.25343e+05 3.09733e+04 -9.43702e+04 Temperature Pressure (bar) Constr. rmsd 2.96274e+02 1.02300e+02 2.08252e-04 DD step 35824999 load imb.: force 18.2% Step Time Lambda 35825000 716500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21941e+03 1.22277e+04 2.89580e+01 5.11555e+01 -9.11653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49521e+04 -1.52036e+04 -1.25794e+05 3.12733e+04 -9.45204e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 4.12252e+00 1.94524e-04 DD step 35825499 load imb.: force 19.1% Step Time Lambda 35825500 716510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94522e+03 1.23649e+04 3.06994e+01 4.86930e+01 -9.10883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52006e+04 -1.52594e+04 -1.26159e+05 3.16299e+04 -9.45288e+04 Temperature Pressure (bar) Constr. rmsd 3.02556e+02 2.21051e+01 2.01486e-04 DD step 35825999 load imb.: force 20.4% Step Time Lambda 35826000 716520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92257e+03 1.21926e+04 2.38664e+01 6.29111e+01 -9.17493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41552e+04 -1.51893e+04 -1.25892e+05 3.16670e+04 -9.42249e+04 Temperature Pressure (bar) Constr. rmsd 3.02910e+02 -1.82204e+01 1.96442e-04 DD step 35826499 load imb.: force 18.9% Step Time Lambda 35826500 716530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21210e+03 1.21277e+04 3.61000e+01 5.01544e+01 -9.12231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45562e+04 -1.52658e+04 -1.25619e+05 3.17259e+04 -9.38932e+04 Temperature Pressure (bar) Constr. rmsd 3.03474e+02 5.42624e+00 1.92380e-04 DD step 35826999 load imb.: force 17.0% Step Time Lambda 35827000 716540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15147e+03 1.20952e+04 3.17590e+01 5.89762e+01 -9.14377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45809e+04 -1.50891e+04 -1.25770e+05 3.17209e+04 -9.40494e+04 Temperature Pressure (bar) Constr. rmsd 3.03425e+02 -2.79448e+01 2.02543e-04 DD step 35827499 load imb.: force 19.1% Step Time Lambda 35827500 716550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25265e+03 1.21373e+04 3.41208e+01 4.28589e+01 -9.11707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43587e+04 -1.52211e+04 -1.25284e+05 3.10057e+04 -9.42779e+04 Temperature Pressure (bar) Constr. rmsd 2.96585e+02 -1.06845e+02 2.01724e-04 DD step 35827999 load imb.: force 17.6% Step Time Lambda 35828000 716560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92397e+03 1.21115e+04 2.58234e+01 6.35405e+01 -9.11203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49361e+04 -1.50830e+04 -1.26015e+05 3.11086e+04 -9.49060e+04 Temperature Pressure (bar) Constr. rmsd 2.97569e+02 -5.32820e+01 1.92788e-04 DD step 35828499 load imb.: force 21.6% Step Time Lambda 35828500 716570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10783e+03 1.22306e+04 4.38734e+01 7.76803e+01 -9.17257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47092e+04 -1.52973e+04 -1.26272e+05 3.15760e+04 -9.46962e+04 Temperature Pressure (bar) Constr. rmsd 3.02040e+02 -2.55031e+01 1.92671e-04 DD step 35828999 load imb.: force 19.2% Step Time Lambda 35829000 716580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96238e+03 1.22619e+04 3.54033e+01 3.34878e+01 -9.08359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52191e+04 -1.52388e+04 -1.26001e+05 3.09610e+04 -9.50395e+04 Temperature Pressure (bar) Constr. rmsd 2.96157e+02 4.04089e+01 2.07848e-04 DD step 35829499 load imb.: force 21.5% Step Time Lambda 35829500 716590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20527e+03 1.21221e+04 2.73064e+01 4.91311e+01 -9.15947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48801e+04 -1.52262e+04 -1.26297e+05 3.15660e+04 -9.47312e+04 Temperature Pressure (bar) Constr. rmsd 3.01944e+02 -3.80238e+01 1.96699e-04 DD step 35829999 load imb.: force 21.5% Step Time Lambda 35830000 716600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05459e+03 1.22967e+04 1.51872e+01 5.36209e+01 -9.13240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55267e+04 -1.51986e+04 -1.26629e+05 3.17610e+04 -9.48682e+04 Temperature Pressure (bar) Constr. rmsd 3.03809e+02 4.55768e+01 2.00193e-04 DD step 35830499 load imb.: force 18.4% Step Time Lambda 35830500 716610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84741e+03 1.20895e+04 2.89837e+01 6.32658e+01 -9.11837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44862e+04 -1.50839e+04 -1.25725e+05 3.11498e+04 -9.45748e+04 Temperature Pressure (bar) Constr. rmsd 2.97963e+02 -2.90302e+01 1.93767e-04 DD step 35830999 load imb.: force 20.2% Step Time Lambda 35831000 716620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22780e+03 1.23759e+04 3.06135e+01 6.11441e+01 -9.06295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48350e+04 -1.53323e+04 -1.25101e+05 3.16626e+04 -9.34388e+04 Temperature Pressure (bar) Constr. rmsd 3.02868e+02 7.72408e+00 1.94751e-04 DD step 35831499 load imb.: force 18.4% Step Time Lambda 35831500 716630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16755e+03 1.21751e+04 2.46238e+01 7.55017e+01 -9.13194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52581e+04 -1.52318e+04 -1.26366e+05 3.13477e+04 -9.50188e+04 Temperature Pressure (bar) Constr. rmsd 2.99856e+02 -2.77700e+00 2.05917e-04 DD step 35831999 load imb.: force 19.5% Step Time Lambda 35832000 716640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95680e+03 1.24079e+04 2.43660e+01 6.25018e+01 -9.05710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57190e+04 -1.52628e+04 -1.26101e+05 3.10585e+04 -9.50427e+04 Temperature Pressure (bar) Constr. rmsd 2.97090e+02 4.49632e+01 1.93234e-04 DD step 35832499 load imb.: force 19.6% Step Time Lambda 35832500 716650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99820e+03 1.22420e+04 4.01507e+01 6.59626e+01 -9.07621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50851e+04 -1.51973e+04 -1.25698e+05 3.09905e+04 -9.47077e+04 Temperature Pressure (bar) Constr. rmsd 2.96439e+02 -1.73004e+00 1.96382e-04 DD step 35832999 load imb.: force 20.2% Step Time Lambda 35833000 716660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94749e+03 1.23340e+04 5.54627e+01 5.96866e+01 -9.10821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47609e+04 -1.51736e+04 -1.25620e+05 3.11375e+04 -9.44826e+04 Temperature Pressure (bar) Constr. rmsd 2.97845e+02 -5.62169e+01 1.95475e-04 DD step 35833499 load imb.: force 18.7% Step Time Lambda 35833500 716670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02665e+03 1.22482e+04 2.67891e+01 5.89267e+01 -9.15831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44224e+04 -1.52526e+04 -1.25898e+05 3.14925e+04 -9.44050e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 -4.32098e+01 1.93618e-04 DD step 35833999 load imb.: force 18.8% Step Time Lambda 35834000 716680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08182e+03 1.22271e+04 4.79025e+01 6.00521e+01 -9.14350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53144e+04 -1.53336e+04 -1.26666e+05 3.14541e+04 -9.52121e+04 Temperature Pressure (bar) Constr. rmsd 3.00873e+02 2.85776e+01 1.95019e-04 DD step 35834499 load imb.: force 18.2% Step Time Lambda 35834500 716690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00265e+03 1.23205e+04 4.10626e+01 5.82952e+01 -9.09234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53350e+04 -1.53180e+04 -1.26154e+05 3.13052e+04 -9.48487e+04 Temperature Pressure (bar) Constr. rmsd 2.99450e+02 7.48876e+01 1.93880e-04 DD step 35834999 load imb.: force 19.1% Step Time Lambda 35835000 716700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84238e+03 1.22176e+04 2.77244e+01 6.13944e+01 -9.06548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46479e+04 -1.51224e+04 -1.25276e+05 3.14703e+04 -9.38057e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 1.13150e+01 2.08715e-04 DD step 35835499 load imb.: force 19.5% Step Time Lambda 35835500 716710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93798e+03 1.23791e+04 2.12971e+01 5.58151e+01 -9.11635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51340e+04 -1.52810e+04 -1.26184e+05 3.14783e+04 -9.47060e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 2.29621e+01 2.05854e-04 DD step 35835999 load imb.: force 21.0% Step Time Lambda 35836000 716720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00499e+03 1.22431e+04 2.59524e+01 5.65119e+01 -9.10310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50799e+04 -1.52774e+04 -1.26058e+05 3.15988e+04 -9.44589e+04 Temperature Pressure (bar) Constr. rmsd 3.02258e+02 3.98091e+01 1.95225e-04 DD step 35836499 load imb.: force 21.8% Step Time Lambda 35836500 716730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05196e+03 1.21234e+04 3.06118e+01 4.84296e+01 -9.14510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49313e+04 -1.51553e+04 -1.26283e+05 3.14009e+04 -9.48825e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 5.81183e+01 1.98365e-04 DD step 35836999 load imb.: force 18.6% Step Time Lambda 35837000 716740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86377e+03 1.21064e+04 1.67251e+01 6.22904e+01 -9.09149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52820e+04 -1.52333e+04 -1.26381e+05 3.11021e+04 -9.52790e+04 Temperature Pressure (bar) Constr. rmsd 2.97507e+02 3.68682e+01 1.94845e-04 DD step 35837499 load imb.: force 22.5% Step Time Lambda 35837500 716750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12490e+03 1.22997e+04 2.39214e+01 8.79297e+01 -9.16549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43908e+04 -1.51853e+04 -1.25695e+05 3.11531e+04 -9.45415e+04 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 -1.76150e+01 1.95318e-04 DD step 35837999 load imb.: force 19.3% Step Time Lambda 35838000 716760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15636e+03 1.25276e+04 3.05571e+01 6.98468e+01 -9.16831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50069e+04 -1.53615e+04 -1.26267e+05 3.14199e+04 -9.48473e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 -6.98483e+01 1.88576e-04 DD step 35838499 load imb.: force 20.6% Step Time Lambda 35838500 716770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98895e+03 1.23190e+04 2.58549e+01 5.10475e+01 -9.11488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49378e+04 -1.53480e+04 -1.26050e+05 3.18358e+04 -9.42139e+04 Temperature Pressure (bar) Constr. rmsd 3.04525e+02 -1.26135e+02 2.09516e-04 DD step 35838999 load imb.: force 21.6% Step Time Lambda 35839000 716780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85264e+03 1.23243e+04 3.17300e+01 6.49005e+01 -9.13529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49447e+04 -1.50911e+04 -1.26115e+05 3.09522e+04 -9.51629e+04 Temperature Pressure (bar) Constr. rmsd 2.96073e+02 6.25800e-01 1.88096e-04 DD step 35839499 load imb.: force 19.9% Step Time Lambda 35839500 716790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00176e+03 1.23593e+04 1.46032e+01 7.88693e+01 -9.07637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50235e+04 -1.52791e+04 -1.25612e+05 3.19134e+04 -9.36983e+04 Temperature Pressure (bar) Constr. rmsd 3.05267e+02 1.50685e+01 2.04713e-04 DD step 35839999 load imb.: force 22.4% Step Time Lambda 35840000 716800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30807e+03 1.22878e+04 3.03983e+01 7.34510e+01 -9.06667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51746e+04 -1.53204e+04 -1.25462e+05 3.12146e+04 -9.42475e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 2.30782e+01 1.87205e-04 DD step 35840499 load imb.: force 16.9% Step Time Lambda 35840500 716810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30865e+03 1.21709e+04 2.80095e+01 7.39282e+01 -9.12558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44306e+04 -1.53755e+04 -1.25480e+05 3.16928e+04 -9.37877e+04 Temperature Pressure (bar) Constr. rmsd 3.03157e+02 -5.98448e+01 1.95648e-04 DD step 35840999 load imb.: force 19.7% Step Time Lambda 35841000 716820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99362e+03 1.21931e+04 2.35798e+01 4.26069e+01 -9.18374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42590e+04 -1.51992e+04 -1.26043e+05 3.13129e+04 -9.47298e+04 Temperature Pressure (bar) Constr. rmsd 2.99523e+02 -3.42996e+01 1.95611e-04 DD step 35841499 load imb.: force 17.7% Step Time Lambda 35841500 716830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14224e+03 1.23393e+04 3.70812e+01 5.29174e+01 -9.13141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47114e+04 -1.53099e+04 -1.25764e+05 3.11317e+04 -9.46322e+04 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 7.39425e+00 1.85977e-04 DD step 35841999 load imb.: force 18.5% Step Time Lambda 35842000 716840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10117e+03 1.21794e+04 1.58452e+01 6.69111e+01 -9.10483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50361e+04 -1.51429e+04 -1.25864e+05 3.12095e+04 -9.46545e+04 Temperature Pressure (bar) Constr. rmsd 2.98534e+02 -4.31282e+01 1.95361e-04 DD step 35842499 load imb.: force 22.1% Step Time Lambda 35842500 716850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20000e+03 1.22417e+04 4.28052e+01 6.73205e+01 -9.15751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52172e+04 -1.53190e+04 -1.26560e+05 3.08569e+04 -9.57026e+04 Temperature Pressure (bar) Constr. rmsd 2.95162e+02 2.08834e+01 1.97889e-04 DD step 35842999 load imb.: force 21.8% Step Time Lambda 35843000 716860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97593e+03 1.22902e+04 1.72309e+01 5.03794e+01 -9.12535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45153e+04 -1.52032e+04 -1.25638e+05 3.14778e+04 -9.41605e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 2.49487e+01 1.92259e-04 DD step 35843499 load imb.: force 17.7% Step Time Lambda 35843500 716870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07723e+03 1.23209e+04 3.60292e+01 4.99188e+01 -9.04351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46883e+04 -1.51999e+04 -1.24839e+05 3.08889e+04 -9.39503e+04 Temperature Pressure (bar) Constr. rmsd 2.95467e+02 -2.21040e+01 1.93802e-04 DD step 35843999 load imb.: force 19.4% Step Time Lambda 35844000 716880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91773e+03 1.24031e+04 1.38238e+01 7.82821e+01 -9.09218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52345e+04 -1.54775e+04 -1.26221e+05 3.13396e+04 -9.48813e+04 Temperature Pressure (bar) Constr. rmsd 2.99778e+02 3.92131e+01 1.81392e-04 DD step 35844499 load imb.: force 19.0% Step Time Lambda 35844500 716890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99596e+03 1.20411e+04 5.12573e+01 6.39600e+01 -9.11938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48236e+04 -1.50638e+04 -1.25929e+05 3.11733e+04 -9.47557e+04 Temperature Pressure (bar) Constr. rmsd 2.98188e+02 -7.73300e+00 1.84241e-04 DD step 35844999 load imb.: force 18.8% Step Time Lambda 35845000 716900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97995e+03 1.20839e+04 3.76405e+01 6.26955e+01 -9.14314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50813e+04 -1.50316e+04 -1.26380e+05 3.16544e+04 -9.47257e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 -1.64763e+01 1.98601e-04 DD step 35845499 load imb.: force 18.4% Step Time Lambda 35845500 716910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09894e+03 1.20881e+04 3.02313e+01 3.87778e+01 -9.12785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50170e+04 -1.52291e+04 -1.26269e+05 3.08765e+04 -9.53921e+04 Temperature Pressure (bar) Constr. rmsd 2.95349e+02 -5.93605e+01 1.80832e-04 DD step 35845999 load imb.: force 18.3% Step Time Lambda 35846000 716920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29288e+03 1.24477e+04 2.26734e+01 5.39253e+01 -9.10820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51462e+04 -1.54268e+04 -1.25838e+05 3.13775e+04 -9.44602e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 -6.65972e+01 1.94366e-04 DD step 35846499 load imb.: force 18.9% Step Time Lambda 35846500 716930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01411e+03 1.22790e+04 2.92823e+01 4.39408e+01 -9.11459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53747e+04 -1.53192e+04 -1.26474e+05 3.13839e+04 -9.50896e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 8.80643e+01 1.95172e-04 DD step 35846999 load imb.: force 17.8% Step Time Lambda 35847000 716940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04103e+03 1.24330e+04 1.84125e+01 5.98768e+01 -9.05778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51437e+04 -1.54254e+04 -1.25595e+05 3.13458e+04 -9.42488e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 -7.52477e+01 1.92269e-04 DD step 35847499 load imb.: force 20.2% Step Time Lambda 35847500 716950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14313e+03 1.18124e+04 1.78227e+01 6.75618e+01 -9.12509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44644e+04 -1.52602e+04 -1.25935e+05 3.10928e+04 -9.48418e+04 Temperature Pressure (bar) Constr. rmsd 2.97418e+02 -4.98907e+00 2.00122e-04 DD step 35847999 load imb.: force 18.4% Step Time Lambda 35848000 716960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09714e+03 1.21193e+04 3.36314e+01 7.84130e+01 -9.16745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41186e+04 -1.52934e+04 -1.25758e+05 3.12143e+04 -9.45438e+04 Temperature Pressure (bar) Constr. rmsd 2.98580e+02 4.66661e+01 2.00416e-04 DD step 35848499 load imb.: force 18.3% Step Time Lambda 35848500 716970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09603e+03 1.20116e+04 2.71857e+01 7.82323e+01 -9.16745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38208e+04 -1.52256e+04 -1.25508e+05 3.12975e+04 -9.42102e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 -7.93326e+01 1.80316e-04 DD step 35848999 load imb.: force 17.1% Step Time Lambda 35849000 716980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01324e+03 1.22752e+04 3.84359e+01 6.13566e+01 -9.09478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45885e+04 -1.52211e+04 -1.25369e+05 3.16888e+04 -9.36805e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 2.61741e+01 1.93322e-04 DD step 35849499 load imb.: force 19.9% Step Time Lambda 35849500 716990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03743e+03 1.20893e+04 2.85741e+01 8.22417e+01 -9.12148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47613e+04 -1.52187e+04 -1.25957e+05 3.16042e+04 -9.43530e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 -2.67876e+01 1.97416e-04 DD step 35849999 load imb.: force 19.5% Step Time Lambda 35850000 717000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08665e+03 1.22545e+04 1.52548e+01 5.23948e+01 -9.15170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45377e+04 -1.52641e+04 -1.25910e+05 3.13338e+04 -9.45762e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 -2.46690e+01 1.95162e-04 DD step 35850499 load imb.: force 21.3% Step Time Lambda 35850500 717010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11951e+03 1.22449e+04 3.00145e+01 6.98673e+01 -9.11444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44639e+04 -1.51152e+04 -1.25259e+05 3.12894e+04 -9.39698e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 -1.16549e+00 2.02635e-04 DD step 35850999 load imb.: force 18.7% Step Time Lambda 35851000 717020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17952e+03 1.22359e+04 2.56684e+01 4.35122e+01 -9.14777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54497e+04 -1.51648e+04 -1.26608e+05 3.11089e+04 -9.54986e+04 Temperature Pressure (bar) Constr. rmsd 2.97572e+02 3.44649e+01 1.85661e-04 DD step 35851499 load imb.: force 19.0% Step Time Lambda 35851500 717030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05404e+03 1.21905e+04 2.70817e+01 5.58835e+01 -9.05581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50494e+04 -1.52682e+04 -1.25548e+05 3.11536e+04 -9.43946e+04 Temperature Pressure (bar) Constr. rmsd 2.98000e+02 4.58247e+01 1.80272e-04 DD step 35851999 load imb.: force 16.9% Step Time Lambda 35852000 717040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09836e+03 1.21658e+04 3.00905e+01 5.96384e+01 -9.11474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45712e+04 -1.53382e+04 -1.25703e+05 3.08252e+04 -9.48777e+04 Temperature Pressure (bar) Constr. rmsd 2.94858e+02 7.33580e+01 1.90530e-04 DD step 35852499 load imb.: force 19.2% Step Time Lambda 35852500 717050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20054e+03 1.19782e+04 3.07019e+01 5.73585e+01 -9.09546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50022e+04 -1.51028e+04 -1.25793e+05 3.15827e+04 -9.42100e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 -1.94523e+01 1.91096e-04 DD step 35852999 load imb.: force 20.9% Step Time Lambda 35853000 717060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27906e+03 1.22275e+04 2.72998e+01 6.77582e+01 -9.14327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47937e+04 -1.53910e+04 -1.26016e+05 3.17301e+04 -9.42856e+04 Temperature Pressure (bar) Constr. rmsd 3.03514e+02 -8.74069e+01 2.03779e-04 DD step 35853499 load imb.: force 18.3% Step Time Lambda 35853500 717070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15805e+03 1.20448e+04 2.98562e+01 7.46712e+01 -9.12575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42875e+04 -1.52224e+04 -1.25460e+05 3.16148e+04 -9.38453e+04 Temperature Pressure (bar) Constr. rmsd 3.02411e+02 2.99086e+01 2.02105e-04 DD step 35853999 load imb.: force 17.8% Step Time Lambda 35854000 717080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17686e+03 1.23865e+04 2.61494e+01 7.65069e+01 -9.11375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47354e+04 -1.53469e+04 -1.25554e+05 3.14291e+04 -9.41246e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 2.60124e+01 1.95695e-04 DD step 35854499 load imb.: force 21.5% Step Time Lambda 35854500 717090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02050e+03 1.22424e+04 1.77378e+01 5.54614e+01 -9.09495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49540e+04 -1.52744e+04 -1.25842e+05 3.14359e+04 -9.44058e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 -8.66660e+01 2.01483e-04 DD step 35854999 load imb.: force 18.2% Step Time Lambda 35855000 717100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17713e+03 1.21244e+04 2.18581e+01 6.55517e+01 -9.11224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47539e+04 -1.53207e+04 -1.25808e+05 3.13382e+04 -9.44699e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 -3.23238e+01 1.89809e-04 DD step 35855499 load imb.: force 20.1% Step Time Lambda 35855500 717110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97807e+03 1.23264e+04 3.96439e+01 5.40550e+01 -9.14407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51869e+04 -1.53984e+04 -1.26628e+05 3.10894e+04 -9.55383e+04 Temperature Pressure (bar) Constr. rmsd 2.97386e+02 1.53641e+01 1.99535e-04 DD step 35855999 load imb.: force 20.4% Step Time Lambda 35856000 717120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02910e+03 1.22167e+04 2.34577e+01 4.75941e+01 -9.14271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42316e+04 -1.51770e+04 -1.25519e+05 3.12268e+04 -9.42921e+04 Temperature Pressure (bar) Constr. rmsd 2.98700e+02 -8.03455e+01 1.97646e-04 DD step 35856499 load imb.: force 20.6% Step Time Lambda 35856500 717130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18964e+03 1.22909e+04 1.21442e+01 5.65721e+01 -9.12769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46537e+04 -1.52566e+04 -1.25638e+05 3.11678e+04 -9.44702e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 -1.34775e+01 2.01836e-04 DD step 35856999 load imb.: force 19.4% Step Time Lambda 35857000 717140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14036e+03 1.24180e+04 3.29615e+01 5.96269e+01 -9.07455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50446e+04 -1.53435e+04 -1.25483e+05 3.08769e+04 -9.46059e+04 Temperature Pressure (bar) Constr. rmsd 2.95352e+02 1.54577e+01 2.00015e-04 DD step 35857499 load imb.: force 17.2% Step Time Lambda 35857500 717150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19256e+03 1.21931e+04 2.94499e+01 4.73249e+01 -9.12605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.51567e+04 -1.25678e+05 3.20615e+04 -9.36167e+04 Temperature Pressure (bar) Constr. rmsd 3.06684e+02 6.95840e+00 2.05672e-04 DD step 35857999 load imb.: force 18.0% Step Time Lambda 35858000 717160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12931e+03 1.22979e+04 2.86888e+01 5.40756e+01 -9.14764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44690e+04 -1.52294e+04 -1.25665e+05 3.16531e+04 -9.40117e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 4.40446e+01 2.04154e-04 DD step 35858499 load imb.: force 17.7% Step Time Lambda 35858500 717170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00381e+03 1.22798e+04 3.42108e+01 6.92882e+01 -9.10862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47089e+04 -1.53395e+04 -1.25748e+05 3.15707e+04 -9.41769e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 -6.19316e+01 2.06926e-04 DD step 35858999 load imb.: force 20.7% Step Time Lambda 35859000 717180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25124e+03 1.23839e+04 3.01134e+01 5.51009e+01 -9.10075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52743e+04 -1.54050e+04 -1.25966e+05 3.16468e+04 -9.43198e+04 Temperature Pressure (bar) Constr. rmsd 3.02717e+02 -4.21630e+01 2.08172e-04 DD step 35859499 load imb.: force 18.8% Step Time Lambda 35859500 717190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21203e+03 1.24288e+04 4.27412e+01 7.56933e+01 -9.15082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52268e+04 -1.54854e+04 -1.26461e+05 3.12857e+04 -9.51754e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 -5.36709e+01 2.03081e-04 DD step 35859999 load imb.: force 18.8% Step Time Lambda 35860000 717200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01861e+03 1.23025e+04 2.65307e+01 6.42282e+01 -9.05860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48705e+04 -1.52738e+04 -1.25318e+05 3.12335e+04 -9.40849e+04 Temperature Pressure (bar) Constr. rmsd 2.98763e+02 4.31419e+01 2.05539e-04 DD step 35860499 load imb.: force 18.7% Step Time Lambda 35860500 717210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19833e+03 1.23863e+04 2.68368e+01 5.89211e+01 -9.14099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53630e+04 -1.53997e+04 -1.26502e+05 3.16033e+04 -9.48990e+04 Temperature Pressure (bar) Constr. rmsd 3.02301e+02 -3.33509e+01 2.04025e-04 DD step 35860999 load imb.: force 20.0% Step Time Lambda 35861000 717220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24444e+03 1.23165e+04 2.09445e+01 5.40454e+01 -9.05416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50994e+04 -1.53818e+04 -1.25387e+05 3.13516e+04 -9.40353e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 -6.85574e+01 2.02834e-04 DD step 35861499 load imb.: force 18.2% Step Time Lambda 35861500 717230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19420e+03 1.23122e+04 3.01338e+01 4.79933e+01 -9.10349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50770e+04 -1.52750e+04 -1.25802e+05 3.11228e+04 -9.46796e+04 Temperature Pressure (bar) Constr. rmsd 2.97705e+02 3.15976e+01 2.09955e-04 DD step 35861999 load imb.: force 23.1% Step Time Lambda 35862000 717240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09060e+03 1.21653e+04 3.11022e+01 4.37864e+01 -9.15923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48586e+04 -1.52125e+04 -1.26333e+05 3.18324e+04 -9.45001e+04 Temperature Pressure (bar) Constr. rmsd 3.04493e+02 6.12463e+01 2.10658e-04 DD step 35862499 load imb.: force 19.2% Step Time Lambda 35862500 717250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05089e+03 1.22400e+04 3.50136e+01 5.45410e+01 -9.09072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45930e+04 -1.53279e+04 -1.25448e+05 3.11032e+04 -9.43444e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 -3.07523e+01 1.89098e-04 DD step 35862999 load imb.: force 19.6% Step Time Lambda 35863000 717260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20542e+03 1.20057e+04 2.85088e+01 7.81818e+01 -9.12103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45631e+04 -1.52412e+04 -1.25697e+05 3.12284e+04 -9.44683e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 1.47011e+01 2.12319e-04 DD step 35863499 load imb.: force 18.2% Step Time Lambda 35863500 717270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82741e+03 1.21829e+04 1.49841e+01 6.02616e+01 -9.11144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45602e+04 -1.51936e+04 -1.25783e+05 3.16308e+04 -9.41518e+04 Temperature Pressure (bar) Constr. rmsd 3.02564e+02 1.17894e+01 2.05354e-04 DD step 35863999 load imb.: force 22.0% Step Time Lambda 35864000 717280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10795e+03 1.25372e+04 3.90822e+01 7.17572e+01 -9.08253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50219e+04 -1.54812e+04 -1.25572e+05 3.15032e+04 -9.40691e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 4.51529e+01 1.98666e-04 DD step 35864499 load imb.: force 19.3% Step Time Lambda 35864500 717290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13340e+03 1.21438e+04 2.01997e+01 7.90226e+01 -9.07389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49223e+04 -1.52341e+04 -1.25519e+05 3.18237e+04 -9.36952e+04 Temperature Pressure (bar) Constr. rmsd 3.04409e+02 -3.03263e+01 1.94750e-04 DD step 35864999 load imb.: force 23.1% Step Time Lambda 35865000 717300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30705e+03 1.22502e+04 2.77069e+01 4.35969e+01 -9.13481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42537e+04 -1.54150e+04 -1.25388e+05 3.16839e+04 -9.37044e+04 Temperature Pressure (bar) Constr. rmsd 3.03072e+02 -6.45713e+01 2.01618e-04 DD step 35865499 load imb.: force 18.1% Step Time Lambda 35865500 717310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85883e+03 1.22795e+04 2.66888e+01 6.00859e+01 -9.12266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47919e+04 -1.52151e+04 -1.26008e+05 3.16276e+04 -9.43808e+04 Temperature Pressure (bar) Constr. rmsd 3.02533e+02 -2.94024e+01 2.04832e-04 DD step 35865999 load imb.: force 18.4% Step Time Lambda 35866000 717320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08787e+03 1.22183e+04 2.80588e+01 9.04551e+01 -9.14792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47112e+04 -1.52440e+04 -1.26010e+05 3.13965e+04 -9.46132e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 -4.08917e+01 1.99692e-04 DD step 35866499 load imb.: force 20.7% Step Time Lambda 35866500 717330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39014e+03 1.20653e+04 3.30238e+01 6.26816e+01 -9.16674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43673e+04 -1.53020e+04 -1.25786e+05 3.17652e+04 -9.40204e+04 Temperature Pressure (bar) Constr. rmsd 3.03849e+02 4.06231e+00 2.03976e-04 DD step 35866999 load imb.: force 16.9% Step Time Lambda 35867000 717340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17248e+03 1.21977e+04 2.60536e+01 5.24186e+01 -9.08136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50059e+04 -1.53671e+04 -1.25738e+05 3.12091e+04 -9.45289e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 7.27299e+01 2.02131e-04 DD step 35867499 load imb.: force 20.8% Step Time Lambda 35867500 717350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98222e+03 1.22943e+04 2.29056e+01 5.99715e+01 -9.08293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50254e+04 -1.51656e+04 -1.25661e+05 3.11311e+04 -9.45298e+04 Temperature Pressure (bar) Constr. rmsd 2.97784e+02 -1.12264e+02 1.77060e-04 DD step 35867999 load imb.: force 19.0% Step Time Lambda 35868000 717360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10699e+03 1.22621e+04 2.29196e+01 8.22981e+01 -9.16923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50781e+04 -1.52493e+04 -1.26545e+05 3.11512e+04 -9.53941e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 -5.02653e+00 1.91468e-04 DD step 35868499 load imb.: force 17.4% Step Time Lambda 35868500 717370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04132e+03 1.22888e+04 3.13231e+01 4.84982e+01 -9.08639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55138e+04 -1.54040e+04 -1.26372e+05 3.10164e+04 -9.53554e+04 Temperature Pressure (bar) Constr. rmsd 2.96687e+02 -3.72639e+01 1.90034e-04 DD step 35868999 load imb.: force 19.4% Step Time Lambda 35869000 717380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24517e+03 1.22515e+04 3.06760e+01 6.47607e+01 -9.10803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48887e+04 -1.53476e+04 -1.25724e+05 3.12660e+04 -9.44584e+04 Temperature Pressure (bar) Constr. rmsd 2.99075e+02 2.00635e+01 1.92716e-04 DD step 35869499 load imb.: force 22.8% Step Time Lambda 35869500 717390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25657e+03 1.23651e+04 1.68959e+01 5.70691e+01 -9.09454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43539e+04 -1.53752e+04 -1.24979e+05 3.10990e+04 -9.38798e+04 Temperature Pressure (bar) Constr. rmsd 2.97477e+02 2.91359e+01 1.89607e-04 DD step 35869999 load imb.: force 19.4% Step Time Lambda 35870000 717400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07399e+03 1.21438e+04 2.83720e+01 7.78049e+01 -9.15169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41765e+04 -1.52378e+04 -1.25607e+05 3.09715e+04 -9.46357e+04 Temperature Pressure (bar) Constr. rmsd 2.96258e+02 4.84516e+00 1.83571e-04 DD step 35870499 load imb.: force 18.9% Step Time Lambda 35870500 717410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32165e+03 1.22350e+04 2.39440e+01 6.48828e+01 -9.09921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46441e+04 -1.52198e+04 -1.25211e+05 3.13998e+04 -9.38108e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 3.73525e+01 1.95951e-04 DD step 35870999 load imb.: force 18.8% Step Time Lambda 35871000 717420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01389e+03 1.23097e+04 3.26242e+01 5.38633e+01 -9.09889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50733e+04 -1.53005e+04 -1.25953e+05 3.15686e+04 -9.43840e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 1.73733e+02 2.01419e-04 DD step 35871499 load imb.: force 20.1% Step Time Lambda 35871500 717430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17038e+03 1.21859e+04 3.97135e+01 6.87949e+01 -9.11404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46975e+04 -1.53199e+04 -1.25693e+05 3.16972e+04 -9.39959e+04 Temperature Pressure (bar) Constr. rmsd 3.03199e+02 9.95508e+01 2.09128e-04 DD step 35871999 load imb.: force 20.5% Step Time Lambda 35872000 717440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12907e+03 1.25388e+04 2.24157e+01 6.92953e+01 -9.11368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53348e+04 -1.52046e+04 -1.25917e+05 3.08232e+04 -9.50934e+04 Temperature Pressure (bar) Constr. rmsd 2.94839e+02 1.33299e+02 2.01575e-04 DD step 35872499 load imb.: force 19.9% Step Time Lambda 35872500 717450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15342e+03 1.22179e+04 2.83334e+01 6.91999e+01 -9.10856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53445e+04 -1.53544e+04 -1.26316e+05 3.12224e+04 -9.50932e+04 Temperature Pressure (bar) Constr. rmsd 2.98658e+02 1.00028e-01 1.91701e-04 DD step 35872999 load imb.: force 16.3% Step Time Lambda 35873000 717460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02944e+03 1.24588e+04 3.54365e+01 4.70950e+01 -9.11282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52714e+04 -1.52504e+04 -1.26079e+05 3.11289e+04 -9.49503e+04 Temperature Pressure (bar) Constr. rmsd 2.97763e+02 -7.16119e+01 1.90549e-04 DD step 35873499 load imb.: force 17.6% Step Time Lambda 35873500 717470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98263e+03 1.21526e+04 3.58041e+01 8.07781e+01 -9.10966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41953e+04 -1.50672e+04 -1.25107e+05 3.14439e+04 -9.36635e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 1.33543e+02 2.00603e-04 DD step 35873999 load imb.: force 17.2% Step Time Lambda 35874000 717480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93884e+03 1.22408e+04 2.58609e+01 6.11358e+01 -9.11244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49069e+04 -1.51450e+04 -1.25910e+05 3.15514e+04 -9.43583e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 2.55265e+01 1.93567e-04 DD step 35874499 load imb.: force 16.5% Step Time Lambda 35874500 717490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11615e+03 1.25620e+04 2.34782e+01 4.70141e+01 -9.11703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51858e+04 -1.54176e+04 -1.26025e+05 3.15810e+04 -9.44439e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 -2.57728e+01 2.04710e-04 DD step 35874999 load imb.: force 17.8% Step Time Lambda 35875000 717500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13114e+03 1.22716e+04 2.89661e+01 6.70896e+01 -9.13172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45188e+04 -1.52772e+04 -1.25614e+05 3.12721e+04 -9.43423e+04 Temperature Pressure (bar) Constr. rmsd 2.99133e+02 9.06722e+00 1.97020e-04 DD step 35875499 load imb.: force 16.6% Step Time Lambda 35875500 717510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02572e+03 1.23839e+04 5.31612e+01 3.68509e+01 -9.09926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47835e+04 -1.51222e+04 -1.25399e+05 3.09504e+04 -9.44484e+04 Temperature Pressure (bar) Constr. rmsd 2.96055e+02 1.74191e+01 1.98749e-04 DD step 35875999 load imb.: force 17.8% Step Time Lambda 35876000 717520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94171e+03 1.24082e+04 3.05894e+01 7.36749e+01 -9.09931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47952e+04 -1.53192e+04 -1.25653e+05 3.13673e+04 -9.42861e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 1.50322e+01 1.91685e-04 DD step 35876499 load imb.: force 18.5% Step Time Lambda 35876500 717530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93896e+03 1.22810e+04 3.78113e+01 5.61225e+01 -9.08158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46365e+04 -1.51544e+04 -1.25293e+05 3.12499e+04 -9.40429e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 -1.24836e+01 1.89356e-04 DD step 35876999 load imb.: force 17.9% Step Time Lambda 35877000 717540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08458e+03 1.21704e+04 4.38149e+01 5.02187e+01 -9.17779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49211e+04 -1.51424e+04 -1.26492e+05 3.18730e+04 -9.46193e+04 Temperature Pressure (bar) Constr. rmsd 3.04881e+02 1.11395e+01 2.04797e-04 DD step 35877499 load imb.: force 18.4% Step Time Lambda 35877500 717550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99073e+03 1.22622e+04 2.54362e+01 5.50577e+01 -9.09121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50990e+04 -1.51880e+04 -1.25866e+05 3.12622e+04 -9.46034e+04 Temperature Pressure (bar) Constr. rmsd 2.99039e+02 -4.08784e+01 1.97580e-04 DD step 35877999 load imb.: force 18.3% Step Time Lambda 35878000 717560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06504e+03 1.24511e+04 4.37054e+01 5.78342e+01 -9.08757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50810e+04 -1.52742e+04 -1.25613e+05 3.13989e+04 -9.42143e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 -5.51233e+01 1.98149e-04 DD step 35878499 load imb.: force 20.9% Step Time Lambda 35878500 717570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06378e+03 1.24003e+04 2.89641e+01 5.20437e+01 -9.12576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53682e+04 -1.54503e+04 -1.26531e+05 3.13018e+04 -9.52292e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 -1.73719e+00 2.00932e-04 DD step 35878999 load imb.: force 18.7% Step Time Lambda 35879000 717580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03719e+03 1.19268e+04 1.94226e+01 5.95606e+01 -9.09048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47789e+04 -1.51304e+04 -1.25771e+05 3.14508e+04 -9.43203e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 1.14374e+01 2.08383e-04 DD step 35879499 load imb.: force 17.5% Step Time Lambda 35879500 717590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12164e+03 1.25131e+04 3.20519e+01 6.05085e+01 -9.12411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60530e+04 -1.55122e+04 -1.27079e+05 3.12045e+04 -9.58744e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 -2.84033e+01 1.99500e-04 DD step 35879999 load imb.: force 19.1% Step Time Lambda 35880000 717600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98802e+03 1.22156e+04 2.55973e+01 6.23061e+01 -9.08822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48387e+04 -1.52363e+04 -1.25666e+05 3.16713e+04 -9.39945e+04 Temperature Pressure (bar) Constr. rmsd 3.02952e+02 8.40704e+00 1.97308e-04 DD step 35880499 load imb.: force 17.8% Step Time Lambda 35880500 717610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02724e+03 1.22025e+04 3.17175e+01 7.29630e+01 -9.09735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43079e+04 -1.51281e+04 -1.25075e+05 3.10301e+04 -9.40451e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 -4.33213e+01 1.95262e-04 DD step 35880999 load imb.: force 20.2% Step Time Lambda 35881000 717620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02516e+03 1.23880e+04 4.67670e+01 3.79255e+01 -9.10302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48092e+04 -1.53395e+04 -1.25681e+05 3.10564e+04 -9.46246e+04 Temperature Pressure (bar) Constr. rmsd 2.97070e+02 7.39825e+01 1.93498e-04 DD step 35881499 load imb.: force 18.0% Step Time Lambda 35881500 717630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04510e+03 1.20236e+04 3.47406e+01 5.45530e+01 -9.06657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41683e+04 -1.51351e+04 -1.24811e+05 3.15945e+04 -9.32165e+04 Temperature Pressure (bar) Constr. rmsd 3.02217e+02 -1.14369e+01 1.96446e-04 DD step 35881999 load imb.: force 22.0% Step Time Lambda 35882000 717640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21516e+03 1.22337e+04 4.27049e+01 5.18597e+01 -9.17325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45348e+04 -1.53696e+04 -1.26094e+05 3.13859e+04 -9.47076e+04 Temperature Pressure (bar) Constr. rmsd 3.00222e+02 -1.11635e+01 1.92848e-04 DD step 35882499 load imb.: force 17.9% Step Time Lambda 35882500 717650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08315e+03 1.21966e+04 1.59694e+01 5.49498e+01 -9.14896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42932e+04 -1.53438e+04 -1.25776e+05 3.14385e+04 -9.43374e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 -7.49905e+00 1.93004e-04 DD step 35882999 load imb.: force 19.5% Step Time Lambda 35883000 717660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17460e+03 1.22547e+04 4.56379e+01 4.59828e+01 -9.12951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49616e+04 -1.52538e+04 -1.25989e+05 3.14348e+04 -9.45547e+04 Temperature Pressure (bar) Constr. rmsd 3.00689e+02 -2.15389e+00 1.88077e-04 DD step 35883499 load imb.: force 21.5% Step Time Lambda 35883500 717670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23599e+03 1.25129e+04 3.22900e+01 5.90780e+01 -9.05252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52322e+04 -1.54519e+04 -1.25369e+05 3.13410e+04 -9.40281e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 -5.67079e+01 1.93639e-04 DD step 35883999 load imb.: force 20.7% Step Time Lambda 35884000 717680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01107e+03 1.21229e+04 3.09009e+01 4.22828e+01 -9.09294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44947e+04 -1.50980e+04 -1.25315e+05 3.14624e+04 -9.38526e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 -1.51885e+01 2.07365e-04 DD step 35884499 load imb.: force 20.9% Step Time Lambda 35884500 717690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06872e+03 1.24166e+04 3.52610e+01 6.44652e+01 -9.11004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49353e+04 -1.54264e+04 -1.25877e+05 3.11766e+04 -9.47005e+04 Temperature Pressure (bar) Constr. rmsd 2.98219e+02 4.90822e+01 2.06316e-04 DD step 35884999 load imb.: force 19.4% Step Time Lambda 35885000 717700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16278e+03 1.22522e+04 3.11720e+01 5.22641e+01 -9.10991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50219e+04 -1.53040e+04 -1.25927e+05 3.19364e+04 -9.39901e+04 Temperature Pressure (bar) Constr. rmsd 3.05487e+02 5.49216e+01 2.06282e-04 DD step 35885499 load imb.: force 21.0% Step Time Lambda 35885500 717710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96457e+03 1.23060e+04 2.64844e+01 5.26537e+01 -9.03671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47742e+04 -1.52270e+04 -1.25019e+05 3.16049e+04 -9.34137e+04 Temperature Pressure (bar) Constr. rmsd 3.02316e+02 4.51948e+01 1.97575e-04 DD step 35885999 load imb.: force 21.1% Step Time Lambda 35886000 717720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21743e+03 1.22834e+04 3.26218e+01 5.60700e+01 -9.11192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49023e+04 -1.52683e+04 -1.25700e+05 3.15293e+04 -9.41710e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 7.62272e+01 2.00662e-04 DD step 35886499 load imb.: force 18.8% Step Time Lambda 35886500 717730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14994e+03 1.22422e+04 2.65707e+01 5.04436e+01 -9.10588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45365e+04 -1.52746e+04 -1.25401e+05 3.13798e+04 -9.40209e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 5.08408e+01 2.04168e-04 DD step 35886999 load imb.: force 18.3% Step Time Lambda 35887000 717740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97299e+03 1.23926e+04 4.14614e+01 8.43387e+01 -9.13949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48409e+04 -1.52294e+04 -1.25974e+05 3.13151e+04 -9.46587e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 -4.72743e+00 1.93613e-04 DD step 35887499 load imb.: force 18.9% Step Time Lambda 35887500 717750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15942e+03 1.22328e+04 2.26222e+01 5.91456e+01 -9.10954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44045e+04 -1.51561e+04 -1.25182e+05 3.17262e+04 -9.34558e+04 Temperature Pressure (bar) Constr. rmsd 3.03477e+02 5.36310e+00 1.98305e-04 DD step 35887999 load imb.: force 21.2% Step Time Lambda 35888000 717760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18888e+03 1.23474e+04 2.93657e+01 7.87250e+01 -9.08179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50887e+04 -1.53694e+04 -1.25632e+05 3.12753e+04 -9.43563e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 -9.87135e+01 2.02177e-04 DD step 35888499 load imb.: force 19.2% Step Time Lambda 35888500 717770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20547e+03 1.22589e+04 2.83342e+01 7.58552e+01 -9.10260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49805e+04 -1.52899e+04 -1.25728e+05 3.12273e+04 -9.45005e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 1.33426e+02 1.90482e-04 DD step 35888999 load imb.: force 21.5% Step Time Lambda 35889000 717780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11897e+03 1.25472e+04 2.98715e+01 4.79598e+01 -9.07807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56995e+04 -1.55209e+04 -1.26257e+05 3.12627e+04 -9.49945e+04 Temperature Pressure (bar) Constr. rmsd 2.99043e+02 4.51680e-01 1.93402e-04 DD step 35889499 load imb.: force 20.3% Step Time Lambda 35889500 717790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14307e+03 1.22792e+04 3.79185e+01 7.74772e+01 -9.11949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46287e+04 -1.52382e+04 -1.25524e+05 3.11271e+04 -9.43970e+04 Temperature Pressure (bar) Constr. rmsd 2.97746e+02 -2.13501e+01 1.90593e-04 DD step 35889999 load imb.: force 20.0% Step Time Lambda 35890000 717800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16420e+03 1.23285e+04 3.07471e+01 8.59407e+01 -9.07472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50174e+04 -1.53743e+04 -1.25529e+05 3.12439e+04 -9.42856e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 3.88282e+00 1.95339e-04 DD step 35890499 load imb.: force 17.5% Step Time Lambda 35890500 717810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09621e+03 1.21710e+04 3.30854e+01 8.36125e+01 -9.10911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46479e+04 -1.52098e+04 -1.25565e+05 3.13298e+04 -9.42351e+04 Temperature Pressure (bar) Constr. rmsd 2.99685e+02 -3.30493e+01 2.06038e-04 DD step 35890999 load imb.: force 19.4% Step Time Lambda 35891000 717820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06194e+03 1.21074e+04 2.58869e+01 5.76350e+01 -9.14410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47785e+04 -1.52243e+04 -1.26191e+05 3.13371e+04 -9.48538e+04 Temperature Pressure (bar) Constr. rmsd 2.99754e+02 4.47842e+00 1.90332e-04 DD step 35891499 load imb.: force 17.6% Step Time Lambda 35891500 717830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98119e+03 1.24210e+04 3.83731e+01 8.59784e+01 -9.10009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48177e+04 -1.52382e+04 -1.25530e+05 3.08142e+04 -9.47160e+04 Temperature Pressure (bar) Constr. rmsd 2.94753e+02 -4.96354e+01 1.92168e-04 DD step 35891999 load imb.: force 21.8% Step Time Lambda 35892000 717840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11642e+03 1.19316e+04 2.78082e+01 7.04263e+01 -9.14398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40918e+04 -1.50444e+04 -1.25430e+05 3.12005e+04 -9.42292e+04 Temperature Pressure (bar) Constr. rmsd 2.98448e+02 3.47304e+00 1.78378e-04 DD step 35892499 load imb.: force 18.9% Step Time Lambda 35892500 717850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99018e+03 1.23530e+04 2.76459e+01 8.00490e+01 -9.11177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49821e+04 -1.51399e+04 -1.25789e+05 3.10477e+04 -9.47410e+04 Temperature Pressure (bar) Constr. rmsd 2.96987e+02 -2.36748e+01 1.92846e-04 DD step 35892999 load imb.: force 22.6% Step Time Lambda 35893000 717860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09947e+03 1.22648e+04 4.06997e+01 6.38703e+01 -9.08435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53664e+04 -1.52671e+04 -1.26008e+05 3.17007e+04 -9.43074e+04 Temperature Pressure (bar) Constr. rmsd 3.03233e+02 -5.02369e+01 2.04921e-04 DD step 35893499 load imb.: force 19.5% Step Time Lambda 35893500 717870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08713e+03 1.22078e+04 6.08048e+01 5.99908e+01 -9.12556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44352e+04 -1.52197e+04 -1.25495e+05 3.13571e+04 -9.41377e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 2.52680e+01 1.95610e-04 DD step 35893999 load imb.: force 20.4% Step Time Lambda 35894000 717880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12139e+03 1.23840e+04 3.67788e+01 6.89384e+01 -9.15357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47798e+04 -1.54534e+04 -1.26158e+05 3.11521e+04 -9.50056e+04 Temperature Pressure (bar) Constr. rmsd 2.97985e+02 -7.59601e+01 1.81078e-04 DD step 35894499 load imb.: force 19.0% Step Time Lambda 35894500 717890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18101e+03 1.21499e+04 2.23862e+01 7.60775e+01 -9.10048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48074e+04 -1.52486e+04 -1.25631e+05 3.18263e+04 -9.38050e+04 Temperature Pressure (bar) Constr. rmsd 3.04434e+02 4.96314e+01 1.96881e-04 DD step 35894999 load imb.: force 19.3% Step Time Lambda 35895000 717900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11906e+03 1.22730e+04 1.98251e+01 6.31976e+01 -9.10455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52365e+04 -1.54612e+04 -1.26268e+05 3.20849e+04 -9.41833e+04 Temperature Pressure (bar) Constr. rmsd 3.06907e+02 -2.28604e+00 1.95410e-04 DD step 35895499 load imb.: force 19.0% Step Time Lambda 35895500 717910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03766e+03 1.22945e+04 3.59212e+01 5.72932e+01 -9.12581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49325e+04 -1.53561e+04 -1.26121e+05 3.12471e+04 -9.48743e+04 Temperature Pressure (bar) Constr. rmsd 2.98893e+02 1.73983e+01 1.87141e-04 DD step 35895999 load imb.: force 19.6% Step Time Lambda 35896000 717920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13736e+03 1.21406e+04 1.99272e+01 7.00156e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45388e+04 -1.53087e+04 -1.25747e+05 3.12235e+04 -9.45232e+04 Temperature Pressure (bar) Constr. rmsd 2.98668e+02 -5.53890e+01 1.96130e-04 DD step 35896499 load imb.: force 20.0% Step Time Lambda 35896500 717930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16187e+03 1.22099e+04 3.47859e+01 6.22254e+01 -9.16231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47320e+04 -1.54084e+04 -1.26295e+05 3.11256e+04 -9.51691e+04 Temperature Pressure (bar) Constr. rmsd 2.97732e+02 -4.07074e+01 1.99165e-04 DD step 35896999 load imb.: force 15.9% Step Time Lambda 35897000 717940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03653e+03 1.20975e+04 2.28184e+01 6.25971e+01 -9.11261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49511e+04 -1.52084e+04 -1.26066e+05 3.14203e+04 -9.46458e+04 Temperature Pressure (bar) Constr. rmsd 3.00550e+02 7.36236e+01 1.93641e-04 DD step 35897499 load imb.: force 18.9% Step Time Lambda 35897500 717950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02085e+03 1.22204e+04 2.02562e+01 5.51894e+01 -9.09637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46779e+04 -1.53488e+04 -1.25674e+05 3.15729e+04 -9.41008e+04 Temperature Pressure (bar) Constr. rmsd 3.02010e+02 2.22741e+01 2.19829e-04 DD step 35897999 load imb.: force 19.6% Step Time Lambda 35898000 717960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09175e+03 1.23719e+04 2.68605e+01 4.66968e+01 -9.14162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45898e+04 -1.54525e+04 -1.25921e+05 3.13670e+04 -9.45543e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 -1.13489e+02 2.01547e-04 DD step 35898499 load imb.: force 18.1% Step Time Lambda 35898500 717970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04993e+03 1.23135e+04 2.95192e+01 4.77701e+01 -9.06906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50872e+04 -1.52628e+04 -1.25600e+05 3.14203e+04 -9.41795e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 6.22132e+00 1.96227e-04 DD step 35898999 load imb.: force 19.1% Step Time Lambda 35899000 717980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14468e+03 1.23501e+04 3.37929e+01 6.37382e+01 -9.12412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46890e+04 -1.53102e+04 -1.25648e+05 3.12073e+04 -9.44408e+04 Temperature Pressure (bar) Constr. rmsd 2.98513e+02 -1.17445e+02 1.94068e-04 DD step 35899499 load imb.: force 19.9% Step Time Lambda 35899500 717990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98123e+03 1.22895e+04 3.31397e+01 5.67259e+01 -9.10032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52695e+04 -1.53532e+04 -1.26265e+05 3.10446e+04 -9.52208e+04 Temperature Pressure (bar) Constr. rmsd 2.96957e+02 2.75487e+01 1.93030e-04 DD step 35899999 load imb.: force 18.0% Step Time Lambda 35900000 718000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07857e+03 1.24068e+04 2.20932e+01 8.58157e+01 -9.12647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54072e+04 -1.53863e+04 -1.26465e+05 3.13196e+04 -9.51453e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 -5.37336e+01 1.97984e-04 DD step 35900499 load imb.: force 20.2% Step Time Lambda 35900500 718010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96436e+03 1.23567e+04 2.90634e+01 5.31790e+01 -9.10326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41588e+04 -1.50198e+04 -1.24808e+05 3.15439e+04 -9.32640e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 9.76217e+01 2.01306e-04 DD step 35900999 load imb.: force 20.3% Step Time Lambda 35901000 718020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16943e+03 1.22970e+04 1.77236e+01 6.45527e+01 -9.18290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49991e+04 -1.53156e+04 -1.26595e+05 3.16800e+04 -9.49150e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 -1.05500e+02 1.96922e-04 DD step 35901499 load imb.: force 19.2% Step Time Lambda 35901500 718030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90850e+03 1.22568e+04 4.62340e+01 6.55042e+01 -9.10601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48375e+04 -1.52478e+04 -1.25868e+05 3.10492e+04 -9.48190e+04 Temperature Pressure (bar) Constr. rmsd 2.97001e+02 4.44066e+00 1.92860e-04 DD step 35901999 load imb.: force 19.4% Step Time Lambda 35902000 718040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10764e+03 1.25161e+04 2.32084e+01 6.78715e+01 -9.10402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51513e+04 -1.54041e+04 -1.25881e+05 3.13415e+04 -9.45393e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 9.93718e+00 2.01560e-04 DD step 35902499 load imb.: force 20.7% Step Time Lambda 35902500 718050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21846e+03 1.23169e+04 1.96189e+01 7.12582e+01 -9.08797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45204e+04 -1.53270e+04 -1.25101e+05 3.13576e+04 -9.37433e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 -2.47199e+01 1.90734e-04 DD step 35902999 load imb.: force 17.6% Step Time Lambda 35903000 718060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20651e+03 1.21965e+04 2.98825e+01 4.89882e+01 -9.13241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48728e+04 -1.53372e+04 -1.26052e+05 3.10548e+04 -9.49975e+04 Temperature Pressure (bar) Constr. rmsd 2.97054e+02 1.89600e+01 1.93578e-04 DD step 35903499 load imb.: force 19.6% Step Time Lambda 35903500 718070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22123e+03 1.22724e+04 2.17595e+01 5.46651e+01 -9.13059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50410e+04 -1.53200e+04 -1.26097e+05 3.18062e+04 -9.42907e+04 Temperature Pressure (bar) Constr. rmsd 3.04242e+02 6.27545e+01 2.08719e-04 DD step 35903999 load imb.: force 20.2% Step Time Lambda 35904000 718080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04888e+03 1.20899e+04 2.33681e+01 7.04675e+01 -9.15146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45334e+04 -1.52718e+04 -1.26087e+05 3.11084e+04 -9.49787e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 3.31465e+01 1.91039e-04 DD step 35904499 load imb.: force 17.8% Step Time Lambda 35904500 718090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26427e+03 1.22944e+04 3.24732e+01 4.33164e+01 -9.10337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46888e+04 -1.53869e+04 -1.25475e+05 3.20698e+04 -9.34051e+04 Temperature Pressure (bar) Constr. rmsd 3.06763e+02 7.50917e+01 1.99281e-04 DD step 35904999 load imb.: force 18.1% Step Time Lambda 35905000 718100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99674e+03 1.22874e+04 2.86145e+01 5.55042e+01 -9.09255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47049e+04 -1.52846e+04 -1.25547e+05 3.14888e+04 -9.40580e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 -6.00450e+01 1.88821e-04 DD step 35905499 load imb.: force 20.5% Step Time Lambda 35905500 718110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84728e+03 1.23130e+04 2.82453e+01 5.50964e+01 -9.11600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46703e+04 -1.51934e+04 -1.25780e+05 3.11178e+04 -9.46624e+04 Temperature Pressure (bar) Constr. rmsd 2.97657e+02 5.19676e+01 1.97499e-04 DD step 35905999 load imb.: force 19.4% Step Time Lambda 35906000 718120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11270e+03 1.24983e+04 2.98783e+01 5.38532e+01 -9.06244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48965e+04 -1.54449e+04 -1.25271e+05 3.17704e+04 -9.35005e+04 Temperature Pressure (bar) Constr. rmsd 3.03900e+02 -1.05526e+01 1.99660e-04 DD step 35906499 load imb.: force 19.8% Step Time Lambda 35906500 718130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05423e+03 1.22678e+04 3.06856e+01 5.81607e+01 -9.13370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53729e+04 -1.52864e+04 -1.26585e+05 3.14249e+04 -9.51606e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 -2.90959e+01 1.97758e-04 DD step 35906999 load imb.: force 19.9% Step Time Lambda 35907000 718140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07595e+03 1.22394e+04 3.44032e+01 6.91372e+01 -9.12841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47655e+04 -1.51962e+04 -1.25827e+05 3.12897e+04 -9.45372e+04 Temperature Pressure (bar) Constr. rmsd 2.99301e+02 -3.27842e+01 2.04714e-04 DD step 35907499 load imb.: force 19.4% Step Time Lambda 35907500 718150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98742e+03 1.21445e+04 3.45087e+01 6.51326e+01 -9.11927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43555e+04 -1.50043e+04 -1.25321e+05 3.15638e+04 -9.37570e+04 Temperature Pressure (bar) Constr. rmsd 3.01923e+02 1.69713e+01 1.86594e-04 DD step 35907999 load imb.: force 21.4% Step Time Lambda 35908000 718160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12559e+03 1.20798e+04 3.61699e+01 5.85979e+01 -9.08146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48874e+04 -1.52166e+04 -1.25618e+05 3.13126e+04 -9.43059e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 -9.11464e+00 1.91761e-04 DD step 35908499 load imb.: force 18.3% Step Time Lambda 35908500 718170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09210e+03 1.21980e+04 5.37945e+01 4.10473e+01 -9.11409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46259e+04 -1.52467e+04 -1.25628e+05 3.09327e+04 -9.46958e+04 Temperature Pressure (bar) Constr. rmsd 2.95886e+02 -4.19024e+01 1.91142e-04 DD step 35908999 load imb.: force 20.6% Step Time Lambda 35909000 718180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14534e+03 1.25014e+04 5.36727e+01 5.03206e+01 -9.13300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48194e+04 -1.53802e+04 -1.25779e+05 3.13943e+04 -9.43846e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 9.89723e+00 2.05155e-04 DD step 35909499 load imb.: force 18.2% Step Time Lambda 35909500 718190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95229e+03 1.21357e+04 3.48565e+01 7.02967e+01 -9.03775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43702e+04 -1.50077e+04 -1.24562e+05 3.16215e+04 -9.29407e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 1.24285e+01 2.00721e-04 DD step 35909999 load imb.: force 19.0% Step Time Lambda 35910000 718200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22686e+03 1.23623e+04 3.04652e+01 5.81324e+01 -9.07171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49359e+04 -1.52882e+04 -1.25263e+05 3.17981e+04 -9.34654e+04 Temperature Pressure (bar) Constr. rmsd 3.04164e+02 6.95990e+01 1.99230e-04 DD step 35910499 load imb.: force 18.3% Step Time Lambda 35910500 718210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32673e+03 1.21694e+04 4.70834e+01 7.19283e+01 -9.09586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45143e+04 -1.52208e+04 -1.25079e+05 3.14582e+04 -9.36204e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 3.55400e+01 1.94985e-04 DD step 35910999 load imb.: force 20.7% Step Time Lambda 35911000 718220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93566e+03 1.22901e+04 2.96079e+01 4.31685e+01 -9.10341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49163e+04 -1.52634e+04 -1.25915e+05 3.15793e+04 -9.43361e+04 Temperature Pressure (bar) Constr. rmsd 3.02071e+02 -2.58275e+01 2.00876e-04 DD step 35911499 load imb.: force 18.0% Step Time Lambda 35911500 718230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92302e+03 1.23945e+04 3.06757e+01 7.55412e+01 -9.10813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39465e+04 -1.50862e+04 -1.24690e+05 3.10769e+04 -9.36133e+04 Temperature Pressure (bar) Constr. rmsd 2.97266e+02 -5.14889e+01 1.91106e-04 DD step 35911999 load imb.: force 20.5% Step Time Lambda 35912000 718240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06949e+03 1.23801e+04 2.81933e+01 5.37294e+01 -9.13815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46287e+04 -1.52494e+04 -1.25728e+05 3.17007e+04 -9.40275e+04 Temperature Pressure (bar) Constr. rmsd 3.03233e+02 1.26241e+02 1.98298e-04 DD step 35912499 load imb.: force 19.7% Step Time Lambda 35912500 718250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11761e+03 1.22296e+04 2.75156e+01 4.51689e+01 -9.06619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49418e+04 -1.52920e+04 -1.25476e+05 3.19577e+04 -9.35181e+04 Temperature Pressure (bar) Constr. rmsd 3.05691e+02 7.92381e+01 2.02810e-04 DD step 35912999 load imb.: force 17.7% Step Time Lambda 35913000 718260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99261e+03 1.24089e+04 3.15313e+01 8.68521e+01 -9.12590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44158e+04 -1.52262e+04 -1.25381e+05 3.12611e+04 -9.41200e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 -5.12799e+01 1.92029e-04 DD step 35913499 load imb.: force 20.8% Step Time Lambda 35913500 718270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07457e+03 1.21757e+04 4.12883e+01 5.71018e+01 -9.13233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37783e+04 -1.52512e+04 -1.25004e+05 3.09270e+04 -9.40772e+04 Temperature Pressure (bar) Constr. rmsd 2.95832e+02 -4.73099e+01 1.99794e-04 DD step 35913999 load imb.: force 16.7% Step Time Lambda 35914000 718280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08273e+03 1.22842e+04 6.06115e+01 5.37423e+01 -9.14656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47238e+04 -1.51887e+04 -1.25897e+05 3.09900e+04 -9.49068e+04 Temperature Pressure (bar) Constr. rmsd 2.96434e+02 -6.91724e+00 1.97988e-04 DD step 35914499 load imb.: force 19.4% Step Time Lambda 35914500 718290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12822e+03 1.22067e+04 3.44346e+01 7.19660e+01 -9.13505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42108e+04 -1.52605e+04 -1.25380e+05 3.15785e+04 -9.38019e+04 Temperature Pressure (bar) Constr. rmsd 3.02064e+02 -7.75836e+01 1.98630e-04 DD step 35914999 load imb.: force 18.7% Step Time Lambda 35915000 718300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13275e+03 1.22543e+04 2.70291e+01 5.82446e+01 -9.08049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50075e+04 -1.52609e+04 -1.25601e+05 3.12890e+04 -9.43120e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 -1.23903e+01 2.01540e-04 DD step 35915499 load imb.: force 19.4% Step Time Lambda 35915500 718310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06340e+03 1.23216e+04 3.23910e+01 8.01611e+01 -9.11797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48144e+04 -1.54383e+04 -1.25935e+05 3.13463e+04 -9.45885e+04 Temperature Pressure (bar) Constr. rmsd 2.99843e+02 2.58302e+01 1.97353e-04 DD step 35915999 load imb.: force 20.1% Step Time Lambda 35916000 718320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02633e+03 1.21451e+04 3.90112e+01 5.66035e+01 -9.06708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45898e+04 -1.51733e+04 -1.25167e+05 3.16826e+04 -9.34843e+04 Temperature Pressure (bar) Constr. rmsd 3.03059e+02 3.82780e+01 1.89070e-04 DD step 35916499 load imb.: force 21.1% Step Time Lambda 35916500 718330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07494e+03 1.21035e+04 3.19831e+01 7.45941e+01 -9.16603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39375e+04 -1.51413e+04 -1.25454e+05 3.13107e+04 -9.41434e+04 Temperature Pressure (bar) Constr. rmsd 2.99502e+02 2.89014e+01 1.94947e-04 DD step 35916999 load imb.: force 18.1% Step Time Lambda 35917000 718340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08948e+03 1.21463e+04 3.81758e+01 4.72250e+01 -9.12509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51352e+04 -1.52282e+04 -1.26293e+05 3.10795e+04 -9.52135e+04 Temperature Pressure (bar) Constr. rmsd 2.97291e+02 1.63161e+02 1.98038e-04 DD step 35917499 load imb.: force 22.0% Step Time Lambda 35917500 718350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99986e+03 1.22245e+04 4.84446e+01 6.13594e+01 -9.16572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44706e+04 -1.51552e+04 -1.25949e+05 3.14974e+04 -9.44514e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 -5.45134e+01 1.97448e-04 DD step 35917999 load imb.: force 20.6% Step Time Lambda 35918000 718360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06856e+03 1.22028e+04 4.34934e+01 6.55208e+01 -9.13573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55965e+04 -1.53898e+04 -1.26963e+05 3.15774e+04 -9.53858e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 4.22294e+00 1.97861e-04 DD step 35918499 load imb.: force 17.6% Step Time Lambda 35918500 718370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98908e+03 1.22560e+04 3.85253e+01 7.50117e+01 -9.07804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48099e+04 -1.52873e+04 -1.25519e+05 3.14627e+04 -9.40564e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 1.96182e+01 1.97199e-04 DD step 35918999 load imb.: force 19.5% Step Time Lambda 35919000 718380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17456e+03 1.20239e+04 2.12048e+01 6.00587e+01 -9.13866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47094e+04 -1.53510e+04 -1.26167e+05 3.11311e+04 -9.50362e+04 Temperature Pressure (bar) Constr. rmsd 2.97784e+02 5.28592e+01 1.89929e-04 DD step 35919499 load imb.: force 18.4% Step Time Lambda 35919500 718390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07113e+03 1.23802e+04 4.80227e+01 5.98670e+01 -9.10090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52565e+04 -1.53136e+04 -1.26020e+05 3.10257e+04 -9.49941e+04 Temperature Pressure (bar) Constr. rmsd 2.96776e+02 1.23908e+01 1.88573e-04 DD step 35919999 load imb.: force 19.3% Step Time Lambda 35920000 718400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18452e+03 1.25024e+04 3.12622e+01 7.57835e+01 -9.13439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46157e+04 -1.53777e+04 -1.25543e+05 3.09631e+04 -9.45802e+04 Temperature Pressure (bar) Constr. rmsd 2.96177e+02 -4.01746e+01 1.92793e-04 DD step 35920499 load imb.: force 21.9% Step Time Lambda 35920500 718410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11669e+03 1.22685e+04 1.94623e+01 6.69981e+01 -9.06439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52370e+04 -1.53784e+04 -1.25788e+05 3.11402e+04 -9.46474e+04 Temperature Pressure (bar) Constr. rmsd 2.97871e+02 1.11611e+02 2.11395e-04 DD step 35920999 load imb.: force 17.9% Step Time Lambda 35921000 718420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02406e+03 1.21483e+04 1.75382e+01 7.60326e+01 -9.10071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45907e+04 -1.51994e+04 -1.25531e+05 3.17078e+04 -9.38234e+04 Temperature Pressure (bar) Constr. rmsd 3.03300e+02 -6.86714e+01 1.88425e-04 DD step 35921499 load imb.: force 17.0% Step Time Lambda 35921500 718430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79962e+03 1.22410e+04 3.17725e+01 3.89291e+01 -9.13185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49001e+04 -1.50345e+04 -1.26142e+05 3.12823e+04 -9.48595e+04 Temperature Pressure (bar) Constr. rmsd 2.99230e+02 6.04374e+00 1.99672e-04 DD step 35921999 load imb.: force 19.8% Step Time Lambda 35922000 718440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94125e+03 1.22508e+04 3.43879e+01 8.08148e+01 -9.10657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48757e+04 -1.52168e+04 -1.25851e+05 3.14878e+04 -9.43631e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 -2.24141e+01 1.77308e-04 DD step 35922499 load imb.: force 18.9% Step Time Lambda 35922500 718450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02018e+03 1.24259e+04 4.29503e+01 8.99945e+01 -9.08563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46191e+04 -1.52139e+04 -1.25110e+05 3.09528e+04 -9.41575e+04 Temperature Pressure (bar) Constr. rmsd 2.96078e+02 -5.52959e+01 1.88603e-04 DD step 35922999 load imb.: force 18.9% Step Time Lambda 35923000 718460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12543e+03 1.23452e+04 3.67505e+01 4.67218e+01 -9.12076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41940e+04 -1.53263e+04 -1.25174e+05 3.16790e+04 -9.34948e+04 Temperature Pressure (bar) Constr. rmsd 3.03025e+02 3.56742e+01 2.04860e-04 DD step 35923499 load imb.: force 18.7% Step Time Lambda 35923500 718470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37933e+03 1.20703e+04 2.77397e+01 6.37013e+01 -9.08311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47235e+04 -1.53205e+04 -1.25334e+05 3.12465e+04 -9.40875e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 -4.70804e+01 1.92415e-04 DD step 35923999 load imb.: force 18.3% Step Time Lambda 35924000 718480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04708e+03 1.21369e+04 3.17306e+01 5.88180e+01 -9.12133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42520e+04 -1.51853e+04 -1.25376e+05 3.12959e+04 -9.40802e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 -8.00974e+01 1.95427e-04 DD step 35924499 load imb.: force 19.6% Step Time Lambda 35924500 718490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17369e+03 1.22541e+04 3.62351e+01 4.95469e+01 -9.04884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51003e+04 -1.53355e+04 -1.25411e+05 3.16842e+04 -9.37264e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 3.53114e+01 2.06550e-04 DD step 35924999 load imb.: force 18.0% Step Time Lambda 35925000 718500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95639e+03 1.24324e+04 2.89593e+01 5.23976e+01 -9.08571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55414e+04 -1.53072e+04 -1.26235e+05 3.12442e+04 -9.49913e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 2.58905e+01 1.98856e-04 DD step 35925499 load imb.: force 21.8% Step Time Lambda 35925500 718510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00825e+03 1.22034e+04 3.20727e+01 5.35360e+01 -9.12349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52424e+04 -1.52226e+04 -1.26403e+05 3.16454e+04 -9.47572e+04 Temperature Pressure (bar) Constr. rmsd 3.02704e+02 -1.02894e+01 1.98252e-04 DD step 35925999 load imb.: force 19.1% Step Time Lambda 35926000 718520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98910e+03 1.22207e+04 2.44678e+01 7.12194e+01 -9.09083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49143e+04 -1.52834e+04 -1.25801e+05 3.16826e+04 -9.41179e+04 Temperature Pressure (bar) Constr. rmsd 3.03060e+02 -2.07945e+01 1.87922e-04 DD step 35926499 load imb.: force 18.7% Step Time Lambda 35926500 718530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10740e+03 1.21941e+04 2.10947e+01 5.61320e+01 -9.07784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45157e+04 -1.53132e+04 -1.25228e+05 3.11948e+04 -9.40337e+04 Temperature Pressure (bar) Constr. rmsd 2.98393e+02 -1.00553e+02 1.98720e-04 DD step 35926999 load imb.: force 21.7% Step Time Lambda 35927000 718540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21937e+03 1.24975e+04 2.16322e+01 8.32474e+01 -9.14220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49010e+04 -1.53950e+04 -1.25896e+05 3.17886e+04 -9.41076e+04 Temperature Pressure (bar) Constr. rmsd 3.04073e+02 7.90091e+01 1.99075e-04 DD step 35927499 load imb.: force 22.4% Step Time Lambda 35927500 718550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77921e+03 1.21882e+04 2.06484e+01 5.85443e+01 -9.14550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47470e+04 -1.51146e+04 -1.26270e+05 3.16290e+04 -9.46409e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 -1.35905e+01 1.92814e-04 DD step 35927999 load imb.: force 18.0% Step Time Lambda 35928000 718560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00327e+03 1.21506e+04 3.89808e+01 6.29947e+01 -9.09481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50597e+04 -1.52592e+04 -1.26011e+05 3.11357e+04 -9.48756e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 2.01963e+01 1.99873e-04 DD step 35928499 load imb.: force 16.6% Step Time Lambda 35928500 718570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16571e+03 1.21440e+04 2.49137e+01 8.51894e+01 -9.13101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49694e+04 -1.51795e+04 -1.26039e+05 3.16403e+04 -9.43989e+04 Temperature Pressure (bar) Constr. rmsd 3.02655e+02 5.78580e+01 2.01173e-04 DD step 35928999 load imb.: force 22.0% Step Time Lambda 35929000 718580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92390e+03 1.22230e+04 3.80733e+01 5.82837e+01 -9.13810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49148e+04 -1.52611e+04 -1.26314e+05 3.11978e+04 -9.51159e+04 Temperature Pressure (bar) Constr. rmsd 2.98422e+02 -1.32126e+01 1.99393e-04 DD step 35929499 load imb.: force 22.2% Step Time Lambda 35929500 718590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04097e+03 1.22741e+04 3.05318e+01 4.02001e+01 -9.15107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43659e+04 -1.53195e+04 -1.25810e+05 3.14450e+04 -9.43654e+04 Temperature Pressure (bar) Constr. rmsd 3.00786e+02 2.90884e+01 2.02625e-04 DD step 35929999 load imb.: force 17.8% Step Time Lambda 35930000 718600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98991e+03 1.24145e+04 3.02899e+01 5.48614e+01 -9.08853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48486e+04 -1.53677e+04 -1.25612e+05 3.10974e+04 -9.45146e+04 Temperature Pressure (bar) Constr. rmsd 2.97462e+02 2.14464e+01 2.03315e-04 DD step 35930499 load imb.: force 19.0% Step Time Lambda 35930500 718610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31058e+03 1.25303e+04 3.28343e+01 6.92083e+01 -9.10667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55214e+04 -1.55671e+04 -1.26212e+05 3.15468e+04 -9.46655e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 -3.41481e+01 1.96920e-04 DD step 35930999 load imb.: force 18.5% Step Time Lambda 35931000 718620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12568e+03 1.22918e+04 3.03166e+01 6.26796e+01 -9.13405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48560e+04 -1.53320e+04 -1.26018e+05 3.13925e+04 -9.46256e+04 Temperature Pressure (bar) Constr. rmsd 3.00285e+02 -3.29692e+01 1.91242e-04 DD step 35931499 load imb.: force 19.5% Step Time Lambda 35931500 718630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04734e+03 1.23586e+04 3.20396e+01 6.20676e+01 -9.15804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47535e+04 -1.52429e+04 -1.26077e+05 3.16838e+04 -9.43929e+04 Temperature Pressure (bar) Constr. rmsd 3.03071e+02 4.06382e+00 1.98486e-04 DD step 35931999 load imb.: force 19.8% Step Time Lambda 35932000 718640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18621e+03 1.24079e+04 3.18730e+01 6.88012e+01 -9.07559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52759e+04 -1.54371e+04 -1.25774e+05 3.13004e+04 -9.44736e+04 Temperature Pressure (bar) Constr. rmsd 2.99404e+02 -4.93904e+01 2.02393e-04 DD step 35932499 load imb.: force 17.8% Step Time Lambda 35932500 718650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14248e+03 1.23617e+04 2.95030e+01 6.95874e+01 -9.02877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51063e+04 -1.53935e+04 -1.25184e+05 3.16457e+04 -9.35386e+04 Temperature Pressure (bar) Constr. rmsd 3.02706e+02 -4.61238e+01 1.91874e-04 DD step 35932999 load imb.: force 18.8% Step Time Lambda 35933000 718660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95943e+03 1.23060e+04 3.91699e+01 7.10020e+01 -9.15086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51575e+04 -1.52290e+04 -1.26519e+05 3.14980e+04 -9.50214e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 4.69311e-02 2.03463e-04 DD step 35933499 load imb.: force 19.8% Step Time Lambda 35933500 718670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00071e+03 1.22395e+04 4.73712e+01 6.73505e+01 -9.12648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45978e+04 -1.52472e+04 -1.25755e+05 3.13997e+04 -9.43551e+04 Temperature Pressure (bar) Constr. rmsd 3.00353e+02 6.04463e+01 1.90742e-04 DD step 35933999 load imb.: force 19.6% Step Time Lambda 35934000 718680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12967e+03 1.20013e+04 3.62970e+01 5.19527e+01 -9.09204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48047e+04 -1.51937e+04 -1.25700e+05 3.11926e+04 -9.45071e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 5.09759e+00 2.06058e-04 DD step 35934499 load imb.: force 23.6% Step Time Lambda 35934500 718690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11762e+03 1.21236e+04 3.63257e+01 4.74265e+01 -9.11075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45795e+04 -1.52510e+04 -1.25613e+05 3.15392e+04 -9.40737e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 -2.54444e+01 2.00906e-04 DD step 35934999 load imb.: force 19.2% Step Time Lambda 35935000 718700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00813e+03 1.20539e+04 2.67903e+01 5.13770e+01 -9.09249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42463e+04 -1.51373e+04 -1.25168e+05 3.16399e+04 -9.35284e+04 Temperature Pressure (bar) Constr. rmsd 3.02651e+02 2.29100e+01 2.00082e-04 DD step 35935499 load imb.: force 20.7% Step Time Lambda 35935500 718710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36616e+03 1.20997e+04 1.53669e+01 5.06443e+01 -9.12816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38822e+04 -1.53430e+04 -1.24975e+05 3.15963e+04 -9.33787e+04 Temperature Pressure (bar) Constr. rmsd 3.02234e+02 8.00758e+00 2.17915e-04 DD step 35935999 load imb.: force 21.4% Step Time Lambda 35936000 718720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93909e+03 1.24573e+04 2.92288e+01 5.73477e+01 -9.11835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50021e+04 -1.52587e+04 -1.25961e+05 3.10616e+04 -9.48998e+04 Temperature Pressure (bar) Constr. rmsd 2.97119e+02 5.63384e+01 2.05805e-04 DD step 35936499 load imb.: force 20.4% Step Time Lambda 35936500 718730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11669e+03 1.21769e+04 1.74978e+01 4.45197e+01 -9.17098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44671e+04 -1.51294e+04 -1.25951e+05 3.12649e+04 -9.46857e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 -3.19433e+01 1.95644e-04 DD step 35936999 load imb.: force 18.7% Step Time Lambda 35937000 718740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95945e+03 1.23093e+04 4.47075e+01 5.03112e+01 -9.11803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48469e+04 -1.52081e+04 -1.25872e+05 3.13955e+04 -9.44760e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 4.07107e+01 1.84574e-04 DD step 35937499 load imb.: force 21.4% Step Time Lambda 35937500 718750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25239e+03 1.22102e+04 2.70436e+01 7.85903e+01 -9.12828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49456e+04 -1.52642e+04 -1.25924e+05 3.17172e+04 -9.42073e+04 Temperature Pressure (bar) Constr. rmsd 3.03390e+02 7.22267e+01 2.16579e-04 DD step 35937999 load imb.: force 17.9% Step Time Lambda 35938000 718760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92838e+03 1.23250e+04 2.22222e+01 7.06307e+01 -9.08246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49677e+04 -1.52810e+04 -1.25727e+05 3.11501e+04 -9.45770e+04 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 -4.65289e+01 1.94918e-04 DD step 35938499 load imb.: force 17.8% Step Time Lambda 35938500 718770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03355e+03 1.22612e+04 3.42294e+01 4.78150e+01 -9.12508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46431e+04 -1.53393e+04 -1.25856e+05 3.14147e+04 -9.44417e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 -6.22372e+01 1.96190e-04 DD step 35938999 load imb.: force 20.0% Step Time Lambda 35939000 718780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.69784e+03 1.21282e+04 4.09039e+01 5.34222e+01 -9.10142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43459e+04 -1.50990e+04 -1.25539e+05 3.12413e+04 -9.42976e+04 Temperature Pressure (bar) Constr. rmsd 2.98838e+02 -4.30354e+00 1.85476e-04 DD step 35939499 load imb.: force 17.8% Step Time Lambda 35939500 718790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03038e+03 1.20886e+04 2.12942e+01 5.01957e+01 -9.09905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45659e+04 -1.52380e+04 -1.25604e+05 3.12782e+04 -9.43257e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 -1.04777e+01 1.92206e-04 DD step 35939999 load imb.: force 18.6% Step Time Lambda 35940000 718800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14671e+03 1.21903e+04 2.30729e+01 5.56484e+01 -9.15348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50119e+04 -1.51229e+04 -1.26254e+05 3.14674e+04 -9.47865e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 -1.28862e+01 1.99941e-04 DD step 35940499 load imb.: force 17.5% Step Time Lambda 35940500 718810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81599e+03 1.21974e+04 4.45480e+01 3.77500e+01 -9.06551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47204e+04 -1.51586e+04 -1.25438e+05 3.14004e+04 -9.40380e+04 Temperature Pressure (bar) Constr. rmsd 3.00360e+02 7.84283e+01 2.02456e-04 DD step 35940999 load imb.: force 20.9% Step Time Lambda 35941000 718820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13845e+03 1.23630e+04 3.82345e+01 6.38748e+01 -9.05697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50798e+04 -1.52917e+04 -1.25338e+05 3.11774e+04 -9.41603e+04 Temperature Pressure (bar) Constr. rmsd 2.98227e+02 5.23449e+01 1.95220e-04 DD step 35941499 load imb.: force 18.7% Step Time Lambda 35941500 718830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98466e+03 1.23816e+04 2.78215e+01 7.16506e+01 -9.09602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46491e+04 -1.52266e+04 -1.25370e+05 3.10463e+04 -9.43239e+04 Temperature Pressure (bar) Constr. rmsd 2.96973e+02 -2.71238e+01 1.87635e-04 DD step 35941999 load imb.: force 19.9% Step Time Lambda 35942000 718840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17132e+03 1.24452e+04 2.01599e+01 6.51791e+01 -9.14142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45891e+04 -1.53570e+04 -1.25658e+05 3.19129e+04 -9.37455e+04 Temperature Pressure (bar) Constr. rmsd 3.05262e+02 -3.90416e+01 1.99180e-04 DD step 35942499 load imb.: force 18.5% Step Time Lambda 35942500 718850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09915e+03 1.20799e+04 2.77847e+01 5.92384e+01 -9.13145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47271e+04 -1.52571e+04 -1.26033e+05 3.16882e+04 -9.43444e+04 Temperature Pressure (bar) Constr. rmsd 3.03113e+02 2.82894e+01 1.90114e-04 DD step 35942999 load imb.: force 18.6% Step Time Lambda 35943000 718860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04113e+03 1.19940e+04 3.11318e+01 5.68587e+01 -9.12438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47855e+04 -1.50237e+04 -1.25930e+05 3.13906e+04 -9.45392e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 8.07118e+01 1.95711e-04 DD step 35943499 load imb.: force 17.6% Step Time Lambda 35943500 718870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12007e+03 1.23446e+04 2.26946e+01 5.78769e+01 -9.10546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47982e+04 -1.53368e+04 -1.25644e+05 3.12816e+04 -9.43627e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 -3.95277e+01 1.90040e-04 DD step 35943999 load imb.: force 19.8% Step Time Lambda 35944000 718880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83499e+03 1.23321e+04 2.01946e+01 6.14615e+01 -9.07535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51505e+04 -1.53065e+04 -1.25962e+05 3.13349e+04 -9.46268e+04 Temperature Pressure (bar) Constr. rmsd 2.99734e+02 -3.96864e+01 1.97899e-04 DD step 35944499 load imb.: force 16.9% Step Time Lambda 35944500 718890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27348e+03 1.22013e+04 2.98043e+01 7.16895e+01 -9.17462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44371e+04 -1.52821e+04 -1.25889e+05 3.18176e+04 -9.40716e+04 Temperature Pressure (bar) Constr. rmsd 3.04351e+02 5.14232e+01 2.00093e-04 DD step 35944999 load imb.: force 19.8% Step Time Lambda 35945000 718900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01811e+03 1.24110e+04 2.65219e+01 8.06211e+01 -9.08999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.58077e+04 -1.54701e+04 -1.26642e+05 3.13005e+04 -9.53410e+04 Temperature Pressure (bar) Constr. rmsd 2.99404e+02 6.49493e+01 1.93764e-04 DD step 35945499 load imb.: force 20.9% Step Time Lambda 35945500 718910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10906e+03 1.24410e+04 2.38809e+01 6.97750e+01 -9.10942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49284e+04 -1.53179e+04 -1.25697e+05 3.10531e+04 -9.46438e+04 Temperature Pressure (bar) Constr. rmsd 2.97038e+02 -5.72776e+00 1.80714e-04 DD step 35945999 load imb.: force 22.2% Step Time Lambda 35946000 718920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06093e+03 1.21263e+04 1.75142e+01 8.58404e+01 -9.12822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45882e+04 -1.52429e+04 -1.25823e+05 3.11168e+04 -9.47060e+04 Temperature Pressure (bar) Constr. rmsd 2.97648e+02 1.46756e+01 2.02902e-04 DD step 35946499 load imb.: force 19.3% Step Time Lambda 35946500 718930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17818e+03 1.22114e+04 3.53425e+01 4.95855e+01 -9.14242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44070e+04 -1.52230e+04 -1.25580e+05 3.12083e+04 -9.43715e+04 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 -6.20218e+01 2.00237e-04 DD step 35946999 load imb.: force 16.6% Step Time Lambda 35947000 718940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97648e+03 1.23064e+04 3.25633e+01 3.95796e+01 -9.14193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50298e+04 -1.51741e+04 -1.26268e+05 3.11982e+04 -9.50699e+04 Temperature Pressure (bar) Constr. rmsd 2.98426e+02 -2.98627e+01 1.90725e-04 DD step 35947499 load imb.: force 16.3% Step Time Lambda 35947500 718950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07922e+03 1.21039e+04 2.44998e+01 6.25269e+01 -9.17484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39219e+04 -1.51020e+04 -1.25502e+05 3.13337e+04 -9.41685e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 -8.69256e+01 1.84537e-04 DD step 35947999 load imb.: force 18.2% Step Time Lambda 35948000 718960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10305e+03 1.24385e+04 3.48167e+01 6.74697e+01 -9.06857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49394e+04 -1.52835e+04 -1.25265e+05 3.16291e+04 -9.36357e+04 Temperature Pressure (bar) Constr. rmsd 3.02548e+02 9.07679e+01 2.01775e-04 DD step 35948499 load imb.: force 16.8% Step Time Lambda 35948500 718970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18487e+03 1.25033e+04 1.61681e+01 7.25272e+01 -9.17743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52670e+04 -1.54972e+04 -1.26762e+05 3.12636e+04 -9.54981e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 -7.24252e+00 1.96579e-04 DD step 35948999 load imb.: force 21.7% Step Time Lambda 35949000 718980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23075e+03 1.23340e+04 4.20521e+01 6.52889e+01 -9.16085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49979e+04 -1.53591e+04 -1.26293e+05 3.09485e+04 -9.53450e+04 Temperature Pressure (bar) Constr. rmsd 2.96037e+02 8.11763e+00 2.00688e-04 DD step 35949499 load imb.: force 19.1% Step Time Lambda 35949500 718990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05570e+03 1.22342e+04 3.89387e+01 7.71496e+01 -9.09484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47722e+04 -1.52537e+04 -1.25568e+05 3.14162e+04 -9.41521e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -7.71408e+01 1.93125e-04 DD step 35949999 load imb.: force 19.8% Step Time Lambda 35950000 719000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12532e+03 1.25217e+04 2.75797e+01 4.06247e+01 -9.12178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49027e+04 -1.53746e+04 -1.25780e+05 3.08378e+04 -9.49420e+04 Temperature Pressure (bar) Constr. rmsd 2.94979e+02 -9.55904e+01 1.88496e-04 DD step 35950499 load imb.: force 18.7% Step Time Lambda 35950500 719010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01610e+03 1.19671e+04 3.31091e+01 5.96805e+01 -9.09219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40597e+04 -1.51725e+04 -1.25078e+05 3.16369e+04 -9.34413e+04 Temperature Pressure (bar) Constr. rmsd 3.02622e+02 9.23351e+01 2.06106e-04 DD step 35950999 load imb.: force 19.7% Step Time Lambda 35951000 719020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25236e+03 1.21961e+04 2.69892e+01 6.65351e+01 -9.17523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45803e+04 -1.52534e+04 -1.26044e+05 3.21165e+04 -9.39276e+04 Temperature Pressure (bar) Constr. rmsd 3.07210e+02 4.95736e+01 2.06553e-04 DD step 35951499 load imb.: force 19.2% Step Time Lambda 35951500 719030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92927e+03 1.21227e+04 2.03143e+01 4.61909e+01 -9.11062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49043e+04 -1.51088e+04 -1.26001e+05 3.13575e+04 -9.46433e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 -1.06564e+01 2.02299e-04 DD step 35951999 load imb.: force 18.8% Step Time Lambda 35952000 719040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10638e+03 1.22114e+04 2.92055e+01 4.07277e+01 -9.10647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43632e+04 -1.52996e+04 -1.25340e+05 3.14386e+04 -9.39012e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 -6.41512e+01 2.06079e-04 DD step 35952499 load imb.: force 17.9% Step Time Lambda 35952500 719050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20012e+03 1.22678e+04 2.44925e+01 5.47039e+01 -9.08202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50157e+04 -1.53084e+04 -1.25597e+05 3.16153e+04 -9.39819e+04 Temperature Pressure (bar) Constr. rmsd 3.02416e+02 4.31813e+01 1.94029e-04 DD step 35952999 load imb.: force 18.3% Step Time Lambda 35953000 719060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98839e+03 1.20573e+04 4.14639e+01 6.09010e+01 -9.11816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40591e+04 -1.51867e+04 -1.25279e+05 3.14205e+04 -9.38588e+04 Temperature Pressure (bar) Constr. rmsd 3.00552e+02 7.18462e+00 1.96336e-04 DD step 35953499 load imb.: force 18.6% Step Time Lambda 35953500 719070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30837e+03 1.20874e+04 3.07347e+01 5.79825e+01 -9.14533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45428e+04 -1.52222e+04 -1.25734e+05 3.17276e+04 -9.40061e+04 Temperature Pressure (bar) Constr. rmsd 3.03490e+02 6.00465e+01 1.96095e-04 DD step 35953999 load imb.: force 17.7% Step Time Lambda 35954000 719080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06258e+03 1.22616e+04 2.26856e+01 6.94965e+01 -9.14320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46751e+04 -1.52544e+04 -1.25945e+05 3.13778e+04 -9.45672e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 -1.75828e+01 1.99766e-04 DD step 35954499 load imb.: force 20.1% Step Time Lambda 35954500 719090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93653e+03 1.22368e+04 2.77372e+01 5.26426e+01 -9.07636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50832e+04 -1.52913e+04 -1.25884e+05 3.16821e+04 -9.42022e+04 Temperature Pressure (bar) Constr. rmsd 3.03055e+02 3.69964e+01 1.94989e-04 DD step 35954999 load imb.: force 16.3% Step Time Lambda 35955000 719100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98138e+03 1.20871e+04 5.20100e+01 7.50721e+01 -9.11264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48069e+04 -1.51755e+04 -1.25913e+05 3.15297e+04 -9.43835e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 -9.62538e+01 2.00715e-04 DD step 35955499 load imb.: force 17.9% Step Time Lambda 35955500 719110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91493e+03 1.22434e+04 3.03314e+01 6.67083e+01 -9.09345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52398e+04 -1.52858e+04 -1.26205e+05 3.13587e+04 -9.48461e+04 Temperature Pressure (bar) Constr. rmsd 2.99961e+02 4.89683e+01 1.96164e-04 DD step 35955999 load imb.: force 18.8% Step Time Lambda 35956000 719120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23502e+03 1.22801e+04 2.66167e+01 5.30751e+01 -9.16475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50525e+04 -1.54616e+04 -1.26567e+05 3.12190e+04 -9.53479e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 -3.46745e+01 1.95178e-04 DD step 35956499 load imb.: force 21.0% Step Time Lambda 35956500 719130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10089e+03 1.22796e+04 3.12048e+01 6.11436e+01 -9.10919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43539e+04 -1.52138e+04 -1.25187e+05 3.18190e+04 -9.33677e+04 Temperature Pressure (bar) Constr. rmsd 3.04365e+02 4.25934e+01 2.08587e-04 DD step 35956999 load imb.: force 22.3% Step Time Lambda 35957000 719140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13969e+03 1.22975e+04 2.14654e+01 7.27483e+01 -9.13327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51338e+04 -1.53749e+04 -1.26310e+05 3.09653e+04 -9.53447e+04 Temperature Pressure (bar) Constr. rmsd 2.96199e+02 -1.49740e+01 1.94435e-04 DD step 35957499 load imb.: force 18.7% Step Time Lambda 35957500 719150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89968e+03 1.21167e+04 3.01410e+01 5.62517e+01 -9.14680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48321e+04 -1.51731e+04 -1.26370e+05 3.13838e+04 -9.49866e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 -1.53301e+01 1.82020e-04 DD step 35957999 load imb.: force 23.2% Step Time Lambda 35958000 719160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09271e+03 1.21366e+04 4.12106e+01 6.95614e+01 -9.17681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50215e+04 -1.51658e+04 -1.26615e+05 3.18597e+04 -9.47556e+04 Temperature Pressure (bar) Constr. rmsd 3.04754e+02 -9.76915e+01 1.97256e-04 DD step 35958499 load imb.: force 18.8% Step Time Lambda 35958500 719170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16370e+03 1.23876e+04 4.09364e+01 4.83882e+01 -9.14268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46106e+04 -1.53980e+04 -1.25795e+05 3.14422e+04 -9.43527e+04 Temperature Pressure (bar) Constr. rmsd 3.00760e+02 -8.15196e+01 1.94165e-04 DD step 35958999 load imb.: force 18.9% Step Time Lambda 35959000 719180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14107e+03 1.20720e+04 2.96538e+01 6.37619e+01 -9.10068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45243e+04 -1.52712e+04 -1.25496e+05 3.10163e+04 -9.44795e+04 Temperature Pressure (bar) Constr. rmsd 2.96686e+02 8.44604e+01 1.91301e-04 DD step 35959499 load imb.: force 17.9% Step Time Lambda 35959500 719190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03411e+03 1.23387e+04 3.98924e+01 4.23350e+01 -9.07233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42558e+04 -1.53538e+04 -1.24878e+05 3.12369e+04 -9.36410e+04 Temperature Pressure (bar) Constr. rmsd 2.98796e+02 -2.76075e+01 2.01925e-04 DD step 35959999 load imb.: force 21.2% Step Time Lambda 35960000 719200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88492e+03 1.22594e+04 2.47504e+01 7.86678e+01 -9.10059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47219e+04 -1.52876e+04 -1.25768e+05 3.13075e+04 -9.44601e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 4.72655e+01 2.01744e-04 DD step 35960499 load imb.: force 17.5% Step Time Lambda 35960500 719210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93213e+03 1.21822e+04 3.34391e+01 6.85389e+01 -9.09307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47899e+04 -1.52579e+04 -1.25762e+05 3.15681e+04 -9.41942e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 4.17885e+01 1.95187e-04 DD step 35960999 load imb.: force 17.8% Step Time Lambda 35961000 719220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07051e+03 1.22408e+04 2.80231e+01 7.25976e+01 -9.05899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50026e+04 -1.53596e+04 -1.25540e+05 3.20138e+04 -9.35264e+04 Temperature Pressure (bar) Constr. rmsd 3.06228e+02 1.50088e+01 2.03920e-04 DD step 35961499 load imb.: force 17.3% Step Time Lambda 35961500 719230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89095e+03 1.22902e+04 2.39144e+01 6.58418e+01 -9.14618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47196e+04 -1.53328e+04 -1.26243e+05 3.16245e+04 -9.46186e+04 Temperature Pressure (bar) Constr. rmsd 3.02504e+02 8.56545e+00 1.95182e-04 DD step 35961999 load imb.: force 21.1% Step Time Lambda 35962000 719240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13415e+03 1.22799e+04 3.80388e+01 5.52270e+01 -9.08665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56107e+04 -1.52973e+04 -1.26267e+05 3.12219e+04 -9.50453e+04 Temperature Pressure (bar) Constr. rmsd 2.98653e+02 -3.19313e+01 2.01192e-04 DD step 35962499 load imb.: force 17.9% Step Time Lambda 35962500 719250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92870e+03 1.22742e+04 2.02660e+01 6.57084e+01 -9.13452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50706e+04 -1.53091e+04 -1.26436e+05 3.18452e+04 -9.45907e+04 Temperature Pressure (bar) Constr. rmsd 3.04615e+02 -2.67203e+01 1.91372e-04 DD step 35962999 load imb.: force 16.8% Step Time Lambda 35963000 719260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19010e+03 1.23153e+04 1.92222e+01 6.45067e+01 -9.11268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51319e+04 -1.54251e+04 -1.26095e+05 3.17850e+04 -9.43096e+04 Temperature Pressure (bar) Constr. rmsd 3.04039e+02 4.97126e+01 2.04404e-04 DD step 35963499 load imb.: force 20.2% Step Time Lambda 35963500 719270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12945e+03 1.21879e+04 2.45733e+01 6.05088e+01 -9.14469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46831e+04 -1.52932e+04 -1.26021e+05 3.09512e+04 -9.50695e+04 Temperature Pressure (bar) Constr. rmsd 2.96063e+02 8.91190e+01 1.81993e-04 DD step 35963999 load imb.: force 16.0% Step Time Lambda 35964000 719280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02656e+03 1.22697e+04 2.72666e+01 7.43980e+01 -9.13486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49561e+04 -1.51301e+04 -1.26037e+05 3.18386e+04 -9.41983e+04 Temperature Pressure (bar) Constr. rmsd 3.04552e+02 -1.50346e+01 1.93678e-04 DD step 35964499 load imb.: force 19.6% Step Time Lambda 35964500 719290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07313e+03 1.19187e+04 3.34088e+01 6.97917e+01 -9.13018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42207e+04 -1.51582e+04 -1.25586e+05 3.13865e+04 -9.41991e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 6.16276e+00 2.03801e-04 DD step 35964999 load imb.: force 17.9% Step Time Lambda 35965000 719300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82023e+03 1.24765e+04 2.44040e+01 8.43937e+01 -9.12502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49342e+04 -1.53674e+04 -1.26146e+05 3.10266e+04 -9.51197e+04 Temperature Pressure (bar) Constr. rmsd 2.96785e+02 8.20054e+00 1.87458e-04 DD step 35965499 load imb.: force 16.8% Step Time Lambda 35965500 719310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07671e+03 1.20714e+04 2.63810e+01 5.40687e+01 -9.17668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44313e+04 -1.52320e+04 -1.26202e+05 3.14901e+04 -9.47116e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 -4.17008e+01 1.96524e-04 DD step 35965999 load imb.: force 18.7% Step Time Lambda 35966000 719320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89781e+03 1.21273e+04 2.85532e+01 6.53086e+01 -9.15506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48326e+04 -1.52450e+04 -1.26509e+05 3.10952e+04 -9.54140e+04 Temperature Pressure (bar) Constr. rmsd 2.97441e+02 1.46964e+01 1.95206e-04 DD step 35966499 load imb.: force 19.4% Step Time Lambda 35966500 719330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92532e+03 1.21793e+04 2.98411e+01 6.52632e+01 -9.13591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50226e+04 -1.53196e+04 -1.26502e+05 3.20011e+04 -9.45005e+04 Temperature Pressure (bar) Constr. rmsd 3.06106e+02 8.95334e+01 1.97619e-04 DD step 35966999 load imb.: force 17.4% Step Time Lambda 35967000 719340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21415e+03 1.22808e+04 2.60428e+01 6.11642e+01 -9.12264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46673e+04 -1.53216e+04 -1.25633e+05 3.14040e+04 -9.42292e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 4.17489e+01 1.96297e-04 DD step 35967499 load imb.: force 20.6% Step Time Lambda 35967500 719350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05559e+03 1.23719e+04 2.66821e+01 6.12997e+01 -9.08775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50329e+04 -1.52968e+04 -1.25692e+05 3.11348e+04 -9.45570e+04 Temperature Pressure (bar) Constr. rmsd 2.97819e+02 -5.23142e+01 1.85368e-04 DD step 35967999 load imb.: force 19.8% Step Time Lambda 35968000 719360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13905e+03 1.22926e+04 2.95848e+01 7.52207e+01 -9.07226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49852e+04 -1.54703e+04 -1.25642e+05 3.09899e+04 -9.46518e+04 Temperature Pressure (bar) Constr. rmsd 2.96434e+02 -5.85351e+00 1.88631e-04 DD step 35968499 load imb.: force 16.9% Step Time Lambda 35968500 719370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99274e+03 1.22804e+04 2.03503e+01 3.90889e+01 -9.08591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48748e+04 -1.53736e+04 -1.25775e+05 3.17056e+04 -9.40694e+04 Temperature Pressure (bar) Constr. rmsd 3.03279e+02 1.46274e+01 1.96358e-04 DD step 35968999 load imb.: force 19.0% Step Time Lambda 35969000 719380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06688e+03 1.22114e+04 1.54352e+01 6.84015e+01 -9.08121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50516e+04 -1.52153e+04 -1.25717e+05 3.15211e+04 -9.41957e+04 Temperature Pressure (bar) Constr. rmsd 3.01515e+02 5.12867e+01 1.95884e-04 DD step 35969499 load imb.: force 21.6% Step Time Lambda 35969500 719390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30019e+03 1.22349e+04 2.87816e+01 7.23135e+01 -9.10931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47503e+04 -1.52899e+04 -1.25497e+05 3.15333e+04 -9.39639e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 -5.02498e+01 1.91939e-04 DD step 35969999 load imb.: force 19.7% Step Time Lambda 35970000 719400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19330e+03 1.23427e+04 3.40565e+01 6.78773e+01 -9.13706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50404e+04 -1.53109e+04 -1.26084e+05 3.17730e+04 -9.43110e+04 Temperature Pressure (bar) Constr. rmsd 3.03924e+02 4.30585e+01 2.09063e-04 DD step 35970499 load imb.: force 18.2% Step Time Lambda 35970500 719410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17488e+03 1.22006e+04 2.08587e+01 6.75079e+01 -9.15896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41467e+04 -1.52591e+04 -1.25532e+05 3.11540e+04 -9.43775e+04 Temperature Pressure (bar) Constr. rmsd 2.98003e+02 -2.82287e+01 1.97653e-04 DD step 35970999 load imb.: force 19.7% Step Time Lambda 35971000 719420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16275e+03 1.20363e+04 2.78743e+01 7.83491e+01 -9.16319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40656e+04 -1.53484e+04 -1.25741e+05 3.11718e+04 -9.45689e+04 Temperature Pressure (bar) Constr. rmsd 2.98173e+02 -4.98349e+01 1.96289e-04 DD step 35971499 load imb.: force 17.5% Step Time Lambda 35971500 719430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07264e+03 1.23674e+04 2.69818e+01 6.65487e+01 -9.11592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50267e+04 -1.53441e+04 -1.25996e+05 3.15442e+04 -9.44522e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 -7.19436e+01 2.00383e-04 DD step 35971999 load imb.: force 18.1% Step Time Lambda 35972000 719440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90766e+03 1.23165e+04 2.80325e+01 1.03350e+02 -9.11086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40961e+04 -1.52692e+04 -1.25118e+05 3.11857e+04 -9.39326e+04 Temperature Pressure (bar) Constr. rmsd 2.98306e+02 -2.97440e+01 1.88906e-04 DD step 35972499 load imb.: force 19.6% Step Time Lambda 35972500 719450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04789e+03 1.23357e+04 2.28176e+01 5.23968e+01 -9.13193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48156e+04 -1.52612e+04 -1.25937e+05 3.14472e+04 -9.44900e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 7.19522e+01 1.98078e-04 DD step 35972999 load imb.: force 18.8% Step Time Lambda 35973000 719460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00907e+03 1.23233e+04 3.06840e+01 7.09622e+01 -9.12870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49438e+04 -1.52885e+04 -1.26085e+05 3.13790e+04 -9.47062e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 -7.41480e+01 1.91096e-04 DD step 35973499 load imb.: force 20.8% Step Time Lambda 35973500 719470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00660e+03 1.21623e+04 3.47440e+01 6.73836e+01 -9.11403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53706e+04 -1.51456e+04 -1.26385e+05 3.17380e+04 -9.46475e+04 Temperature Pressure (bar) Constr. rmsd 3.03590e+02 1.05808e+02 1.96438e-04 DD step 35973999 load imb.: force 17.7% Step Time Lambda 35974000 719480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01683e+03 1.20208e+04 3.10179e+01 5.98735e+01 -9.12576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40360e+04 -1.51117e+04 -1.25277e+05 3.13171e+04 -9.39597e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 3.44497e+01 2.02212e-04 DD step 35974499 load imb.: force 18.8% Step Time Lambda 35974500 719490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93526e+03 1.21768e+04 2.20902e+01 7.13244e+01 -9.10433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47906e+04 -1.52533e+04 -1.25882e+05 3.10728e+04 -9.48090e+04 Temperature Pressure (bar) Constr. rmsd 2.97226e+02 -9.17962e-02 1.94656e-04 DD step 35974999 load imb.: force 22.8% Step Time Lambda 35975000 719500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13813e+03 1.22723e+04 2.15650e+01 6.23163e+01 -9.13362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52754e+04 -1.54243e+04 -1.26542e+05 3.16209e+04 -9.49207e+04 Temperature Pressure (bar) Constr. rmsd 3.02469e+02 3.95689e+01 2.11059e-04 DD step 35975499 load imb.: force 17.1% Step Time Lambda 35975500 719510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15878e+03 1.20711e+04 3.63123e+01 7.61305e+01 -9.10774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47673e+04 -1.53472e+04 -1.25850e+05 3.15853e+04 -9.42642e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 -2.88037e+00 1.95824e-04 DD step 35975999 load imb.: force 20.9% Step Time Lambda 35976000 719520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86519e+03 1.22806e+04 1.74814e+01 8.85581e+01 -9.10441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50410e+04 -1.53029e+04 -1.26136e+05 3.11772e+04 -9.49590e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 -3.54936e+01 1.82552e-04 DD step 35976499 load imb.: force 21.0% Step Time Lambda 35976500 719530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14734e+03 1.22711e+04 3.40176e+01 6.53233e+01 -9.14723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48942e+04 -1.53413e+04 -1.26190e+05 3.11813e+04 -9.50087e+04 Temperature Pressure (bar) Constr. rmsd 2.98264e+02 1.69724e+01 1.90189e-04 DD step 35976999 load imb.: force 18.9% Step Time Lambda 35977000 719540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13185e+03 1.22099e+04 2.66075e+01 7.19619e+01 -9.10160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52081e+04 -1.52654e+04 -1.26049e+05 3.12653e+04 -9.47839e+04 Temperature Pressure (bar) Constr. rmsd 2.99068e+02 2.75737e+00 1.97998e-04 DD step 35977499 load imb.: force 20.4% Step Time Lambda 35977500 719550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12601e+03 1.22176e+04 6.14351e+01 6.29010e+01 -9.10608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48859e+04 -1.52557e+04 -1.25734e+05 3.12931e+04 -9.44413e+04 Temperature Pressure (bar) Constr. rmsd 2.99334e+02 2.16899e+01 2.02336e-04 DD step 35977999 load imb.: force 19.2% Step Time Lambda 35978000 719560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21017e+03 1.21182e+04 4.35615e+01 6.19284e+01 -9.12815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42227e+04 -1.52676e+04 -1.25338e+05 3.12065e+04 -9.41314e+04 Temperature Pressure (bar) Constr. rmsd 2.98505e+02 2.57348e+01 1.96034e-04 DD step 35978499 load imb.: force 19.1% Step Time Lambda 35978500 719570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05535e+03 1.21795e+04 3.01225e+01 5.91904e+01 -9.12377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50477e+04 -1.52712e+04 -1.26232e+05 3.18504e+04 -9.43821e+04 Temperature Pressure (bar) Constr. rmsd 3.04664e+02 -6.05261e+00 2.01713e-04 DD step 35978999 load imb.: force 20.3% Step Time Lambda 35979000 719580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86309e+03 1.22423e+04 2.28981e+01 6.16393e+01 -9.13761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46833e+04 -1.52037e+04 -1.26073e+05 3.14877e+04 -9.45854e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 5.47131e+01 2.02284e-04 DD step 35979499 load imb.: force 19.3% Step Time Lambda 35979500 719590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14913e+03 1.23267e+04 2.41716e+01 8.08120e+01 -9.10471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54791e+04 -1.54069e+04 -1.26352e+05 3.16186e+04 -9.47337e+04 Temperature Pressure (bar) Constr. rmsd 3.02447e+02 8.74792e+01 2.00450e-04 DD step 35979999 load imb.: force 19.4% Step Time Lambda 35980000 719600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08492e+03 1.21472e+04 3.97065e+01 6.51354e+01 -9.15899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42846e+04 -1.52986e+04 -1.25836e+05 3.11586e+04 -9.46775e+04 Temperature Pressure (bar) Constr. rmsd 2.98047e+02 3.02608e+01 2.10098e-04 DD step 35980499 load imb.: force 20.5% Step Time Lambda 35980500 719610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09790e+03 1.23247e+04 3.72980e+01 7.59976e+01 -9.14567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49054e+04 -1.52729e+04 -1.26099e+05 3.09941e+04 -9.51050e+04 Temperature Pressure (bar) Constr. rmsd 2.96474e+02 5.05952e+01 1.93763e-04 DD step 35980999 load imb.: force 18.6% Step Time Lambda 35981000 719620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89652e+03 1.21321e+04 2.34383e+01 7.24208e+01 -9.15185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43601e+04 -1.51668e+04 -1.25921e+05 3.15380e+04 -9.43830e+04 Temperature Pressure (bar) Constr. rmsd 3.01676e+02 -7.31638e+01 1.94884e-04 DD step 35981499 load imb.: force 19.7% Step Time Lambda 35981500 719630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14742e+03 1.22595e+04 2.74243e+01 8.17128e+01 -9.14232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49600e+04 -1.52918e+04 -1.26159e+05 3.16032e+04 -9.45558e+04 Temperature Pressure (bar) Constr. rmsd 3.02300e+02 6.29561e+00 1.88392e-04 DD step 35981999 load imb.: force 21.4% Step Time Lambda 35982000 719640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28373e+03 1.21308e+04 3.17405e+01 7.94260e+01 -9.16382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51793e+04 -1.53981e+04 -1.26690e+05 3.14027e+04 -9.52873e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 4.15119e+01 1.99301e-04 DD step 35982499 load imb.: force 20.4% Step Time Lambda 35982500 719650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12023e+03 1.21406e+04 3.26487e+01 5.25785e+01 -9.15949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48526e+04 -1.51889e+04 -1.26290e+05 3.16927e+04 -9.45976e+04 Temperature Pressure (bar) Constr. rmsd 3.03156e+02 -9.25357e+01 1.89822e-04 DD step 35982999 load imb.: force 16.9% Step Time Lambda 35983000 719660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08259e+03 1.21949e+04 5.40768e+01 6.81884e+01 -9.08504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49859e+04 -1.53368e+04 -1.25773e+05 3.08878e+04 -9.48856e+04 Temperature Pressure (bar) Constr. rmsd 2.95457e+02 -3.12281e+01 1.86297e-04 DD step 35983499 load imb.: force 19.0% Step Time Lambda 35983500 719670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03560e+03 1.23301e+04 5.16455e+01 7.45607e+01 -9.07303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52422e+04 -1.54124e+04 -1.25893e+05 3.12059e+04 -9.46870e+04 Temperature Pressure (bar) Constr. rmsd 2.98499e+02 4.73037e+01 1.95595e-04 DD step 35983999 load imb.: force 18.8% Step Time Lambda 35984000 719680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02374e+03 1.23312e+04 2.66812e+01 6.90915e+01 -9.11340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52248e+04 -1.53362e+04 -1.26244e+05 3.11802e+04 -9.50642e+04 Temperature Pressure (bar) Constr. rmsd 2.98254e+02 -3.42251e+01 1.98891e-04 DD step 35984499 load imb.: force 21.1% Step Time Lambda 35984500 719690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04808e+03 1.19440e+04 3.15491e+01 6.25211e+01 -9.17892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43640e+04 -1.51499e+04 -1.26217e+05 3.10185e+04 -9.51985e+04 Temperature Pressure (bar) Constr. rmsd 2.96707e+02 -8.59355e+01 1.99041e-04 DD step 35984999 load imb.: force 21.4% Step Time Lambda 35985000 719700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20718e+03 1.22854e+04 2.36546e+01 6.88011e+01 -9.11604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50490e+04 -1.53714e+04 -1.25996e+05 3.13422e+04 -9.46536e+04 Temperature Pressure (bar) Constr. rmsd 2.99804e+02 6.36065e+00 1.92028e-04 DD step 35985499 load imb.: force 18.3% Step Time Lambda 35985500 719710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14450e+03 1.22393e+04 2.98018e+01 4.01179e+01 -9.13849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40886e+04 -1.52949e+04 -1.25315e+05 3.13828e+04 -9.39319e+04 Temperature Pressure (bar) Constr. rmsd 3.00191e+02 -1.69544e+02 1.89917e-04 DD step 35985999 load imb.: force 18.8% Step Time Lambda 35986000 719720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01530e+03 1.23207e+04 4.20177e+01 4.11535e+01 -9.08952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45526e+04 -1.52701e+04 -1.25299e+05 3.14814e+04 -9.38174e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 -8.36779e+01 1.98260e-04 DD step 35986499 load imb.: force 21.0% Step Time Lambda 35986500 719730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09742e+03 1.23355e+04 3.65391e+01 6.01964e+01 -9.13644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46611e+04 -1.53646e+04 -1.25860e+05 3.14118e+04 -9.44487e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 -1.41947e+01 2.00073e-04 DD step 35986999 load imb.: force 21.8% Step Time Lambda 35987000 719740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10608e+03 1.19864e+04 2.77018e+01 6.88463e+01 -9.07294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47827e+04 -1.50881e+04 -1.25411e+05 3.13238e+04 -9.40874e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 1.12159e+02 1.88471e-04 DD step 35987499 load imb.: force 20.1% Step Time Lambda 35987500 719750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92140e+03 1.22255e+04 2.69214e+01 4.30595e+01 -9.11072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51714e+04 -1.52457e+04 -1.26307e+05 3.13481e+04 -9.49593e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 -1.84379e+01 1.95610e-04 DD step 35987999 load imb.: force 20.5% Step Time Lambda 35988000 719760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02372e+03 1.20534e+04 3.63801e+01 5.76992e+01 -9.10568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47732e+04 -1.52532e+04 -1.25912e+05 3.05619e+04 -9.53502e+04 Temperature Pressure (bar) Constr. rmsd 2.92339e+02 1.39256e+01 1.90801e-04 DD step 35988499 load imb.: force 17.6% Step Time Lambda 35988500 719770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10303e+03 1.23122e+04 3.10567e+01 5.06475e+01 -9.09286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57431e+04 -1.53941e+04 -1.26569e+05 3.13004e+04 -9.52686e+04 Temperature Pressure (bar) Constr. rmsd 2.99403e+02 4.96016e+01 1.91748e-04 DD step 35988999 load imb.: force 23.2% Step Time Lambda 35989000 719780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84513e+03 1.23010e+04 3.85195e+01 8.90927e+01 -9.08291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53052e+04 -1.53436e+04 -1.26204e+05 3.12254e+04 -9.49788e+04 Temperature Pressure (bar) Constr. rmsd 2.98686e+02 2.94768e+01 2.00671e-04 DD step 35989499 load imb.: force 22.5% Step Time Lambda 35989500 719790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00936e+03 1.22783e+04 3.17441e+01 7.15718e+01 -9.13829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45878e+04 -1.52300e+04 -1.25810e+05 3.15677e+04 -9.42421e+04 Temperature Pressure (bar) Constr. rmsd 3.01960e+02 -1.01320e+02 2.01879e-04 DD step 35989999 load imb.: force 22.7% Step Time Lambda 35990000 719800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07416e+03 1.24180e+04 2.55638e+01 6.17864e+01 -9.08923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48950e+04 -1.53096e+04 -1.25517e+05 3.13836e+04 -9.41339e+04 Temperature Pressure (bar) Constr. rmsd 3.00199e+02 7.74024e+01 1.98292e-04 DD step 35990499 load imb.: force 18.4% Step Time Lambda 35990500 719810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05068e+03 1.22144e+04 2.46047e+01 7.17214e+01 -9.18962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49495e+04 -1.52354e+04 -1.26720e+05 3.11736e+04 -9.55461e+04 Temperature Pressure (bar) Constr. rmsd 2.98191e+02 3.92132e+00 1.94551e-04 DD step 35990999 load imb.: force 23.9% Step Time Lambda 35991000 719820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15266e+03 1.20573e+04 4.68631e+01 5.70408e+01 -9.08939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44048e+04 -1.51060e+04 -1.25091e+05 3.15304e+04 -9.35604e+04 Temperature Pressure (bar) Constr. rmsd 3.01604e+02 9.78161e-01 2.04695e-04 DD step 35991499 load imb.: force 19.3% Step Time Lambda 35991500 719830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91766e+03 1.21763e+04 3.59389e+01 5.44603e+01 -9.06920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51788e+04 -1.53335e+04 -1.26020e+05 3.11891e+04 -9.48308e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 3.51708e+01 2.00779e-04 DD step 35991999 load imb.: force 20.3% Step Time Lambda 35992000 719840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10529e+03 1.22571e+04 2.57323e+01 5.93092e+01 -9.11077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53551e+04 -1.53452e+04 -1.26361e+05 3.09745e+04 -9.53860e+04 Temperature Pressure (bar) Constr. rmsd 2.96287e+02 2.18263e+01 2.01085e-04 DD step 35992499 load imb.: force 18.9% Step Time Lambda 35992500 719850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02600e+03 1.22204e+04 2.71515e+01 1.01590e+02 -9.09909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52777e+04 -1.52215e+04 -1.26115e+05 3.12281e+04 -9.48868e+04 Temperature Pressure (bar) Constr. rmsd 2.98712e+02 3.05803e+01 1.95701e-04 DD step 35992999 load imb.: force 17.8% Step Time Lambda 35993000 719860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00463e+03 1.21679e+04 4.27808e+01 6.51746e+01 -9.11085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55538e+04 -1.53511e+04 -1.26733e+05 3.12595e+04 -9.54736e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 -4.34562e+01 1.89416e-04 DD step 35993499 load imb.: force 21.5% Step Time Lambda 35993500 719870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22159e+03 1.22165e+04 3.05447e+01 6.41925e+01 -9.14582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46076e+04 -1.53044e+04 -1.25837e+05 3.12579e+04 -9.45795e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 -2.08928e+01 1.90641e-04 DD step 35993999 load imb.: force 17.6% Step Time Lambda 35994000 719880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89707e+03 1.20458e+04 2.00700e+01 6.20270e+01 -9.08571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42805e+04 -1.51249e+04 -1.25238e+05 3.10341e+04 -9.42035e+04 Temperature Pressure (bar) Constr. rmsd 2.96856e+02 1.21287e+01 1.95535e-04 DD step 35994499 load imb.: force 19.4% Step Time Lambda 35994500 719890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05701e+03 1.23653e+04 3.23620e+01 6.21569e+01 -9.15657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47310e+04 -1.51888e+04 -1.25969e+05 3.18187e+04 -9.41500e+04 Temperature Pressure (bar) Constr. rmsd 3.04362e+02 2.52139e-02 1.98255e-04 DD step 35994999 load imb.: force 21.3% Step Time Lambda 35995000 719900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98023e+03 1.24834e+04 2.37239e+01 4.49491e+01 -9.11427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51853e+04 -1.52480e+04 -1.26044e+05 3.15389e+04 -9.45048e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 -1.76902e+01 1.91109e-04 DD step 35995499 load imb.: force 19.4% Step Time Lambda 35995500 719910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84702e+03 1.22270e+04 2.93555e+01 5.77121e+01 -9.11581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47628e+04 -1.51268e+04 -1.25887e+05 3.18326e+04 -9.40542e+04 Temperature Pressure (bar) Constr. rmsd 3.04494e+02 1.70988e+01 2.07844e-04 DD step 35995999 load imb.: force 21.0% Step Time Lambda 35996000 719920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89673e+03 1.24562e+04 2.81167e+01 4.61084e+01 -9.13958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53554e+04 -1.53493e+04 -1.26673e+05 3.16685e+04 -9.50048e+04 Temperature Pressure (bar) Constr. rmsd 3.02925e+02 2.32475e+01 1.97472e-04 DD step 35996499 load imb.: force 20.8% Step Time Lambda 35996500 719930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11901e+03 1.22420e+04 1.96533e+01 8.52061e+01 -9.14929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.53155e+04 -1.26116e+05 3.13500e+04 -9.47661e+04 Temperature Pressure (bar) Constr. rmsd 2.99878e+02 -1.34374e+01 2.03018e-04 DD step 35996999 load imb.: force 18.4% Step Time Lambda 35997000 719940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11260e+03 1.23454e+04 2.53038e+01 7.05186e+01 -9.10146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49364e+04 -1.53159e+04 -1.25713e+05 3.15820e+04 -9.41310e+04 Temperature Pressure (bar) Constr. rmsd 3.02097e+02 2.69612e+01 1.98184e-04 DD step 35997499 load imb.: force 19.1% Step Time Lambda 35997500 719950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24801e+03 1.21051e+04 2.31931e+01 4.90090e+01 -9.09111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46777e+04 -1.52403e+04 -1.25404e+05 3.13038e+04 -9.41001e+04 Temperature Pressure (bar) Constr. rmsd 2.99436e+02 8.51775e+00 1.93594e-04 DD step 35997999 load imb.: force 19.3% Step Time Lambda 35998000 719960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23574e+03 1.22227e+04 3.50720e+01 6.18755e+01 -9.07212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48827e+04 -1.54697e+04 -1.25518e+05 3.08881e+04 -9.46301e+04 Temperature Pressure (bar) Constr. rmsd 2.95459e+02 7.06085e+01 1.95116e-04 DD step 35998499 load imb.: force 18.2% Step Time Lambda 35998500 719970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10017e+03 1.24918e+04 2.08970e+01 6.85512e+01 -9.05237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54186e+04 -1.53095e+04 -1.25570e+05 3.14055e+04 -9.41650e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 1.28142e+01 1.88677e-04 DD step 35998999 load imb.: force 19.5% Step Time Lambda 35999000 719980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17250e+03 1.22602e+04 3.67851e+01 9.13617e+01 -9.17765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44455e+04 -1.53556e+04 -1.26017e+05 3.11938e+04 -9.48230e+04 Temperature Pressure (bar) Constr. rmsd 2.98384e+02 -1.73408e+02 1.89550e-04 DD step 35999499 load imb.: force 18.0% Step Time Lambda 35999500 719990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07939e+03 1.21830e+04 3.79942e+01 5.72180e+01 -9.08674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44037e+04 -1.53769e+04 -1.25290e+05 3.09747e+04 -9.43157e+04 Temperature Pressure (bar) Constr. rmsd 2.96288e+02 3.27243e+01 1.99765e-04 DD step 35999999 load imb.: force 17.6% Step Time Lambda 36000000 720000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06135e+03 1.21562e+04 2.96174e+01 8.32718e+01 -9.05858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44826e+04 -1.52165e+04 -1.24954e+05 3.14411e+04 -9.35133e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 -9.56567e+01 1.96725e-04 DD step 36000499 load imb.: force 17.2% Step Time Lambda 36000500 720010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98077e+03 1.23936e+04 3.17693e+01 4.43500e+01 -9.07127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50312e+04 -1.51983e+04 -1.25492e+05 3.08175e+04 -9.46743e+04 Temperature Pressure (bar) Constr. rmsd 2.94784e+02 -8.83215e+01 1.87253e-04 DD step 36000999 load imb.: force 19.3% Step Time Lambda 36001000 720020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18377e+03 1.23589e+04 3.23332e+01 4.96223e+01 -9.10901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55525e+04 -1.53323e+04 -1.26350e+05 3.15798e+04 -9.47705e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 1.85164e+00 1.99630e-04 DD step 36001499 load imb.: force 18.1% Step Time Lambda 36001500 720030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89697e+03 1.22316e+04 2.34391e+01 6.49448e+01 -9.08716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46828e+04 -1.51600e+04 -1.25497e+05 3.15650e+04 -9.39323e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 -4.29450e+01 2.03418e-04 DD step 36001999 load imb.: force 18.8% Step Time Lambda 36002000 720040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93757e+03 1.22931e+04 3.81013e+01 7.82984e+01 -9.10837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45274e+04 -1.51808e+04 -1.25445e+05 3.15991e+04 -9.38458e+04 Temperature Pressure (bar) Constr. rmsd 3.02261e+02 -4.64299e+01 1.91080e-04 DD step 36002499 load imb.: force 18.0% Step Time Lambda 36002500 720050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12269e+03 1.22754e+04 2.94504e+01 6.56033e+01 -9.16224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49138e+04 -1.53571e+04 -1.26400e+05 3.11749e+04 -9.52252e+04 Temperature Pressure (bar) Constr. rmsd 2.98204e+02 -4.68225e+01 1.95546e-04 DD step 36002999 load imb.: force 18.3% Step Time Lambda 36003000 720060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05804e+03 1.20514e+04 1.86866e+01 6.45857e+01 -9.08509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43100e+04 -1.51357e+04 -1.25104e+05 3.15307e+04 -9.35733e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 1.18364e+02 1.97574e-04 DD step 36003499 load imb.: force 17.5% Step Time Lambda 36003500 720070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24753e+03 1.21189e+04 3.50355e+01 4.56649e+01 -9.08821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50996e+04 -1.52774e+04 -1.25812e+05 3.15266e+04 -9.42854e+04 Temperature Pressure (bar) Constr. rmsd 3.01568e+02 1.49350e+01 2.22807e-04 DD step 36003999 load imb.: force 17.4% Step Time Lambda 36004000 720080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99093e+03 1.22928e+04 2.98403e+01 6.82314e+01 -9.05908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47912e+04 -1.52506e+04 -1.25251e+05 3.19191e+04 -9.33316e+04 Temperature Pressure (bar) Constr. rmsd 3.05322e+02 2.88945e+01 1.97772e-04 DD step 36004499 load imb.: force 22.9% Step Time Lambda 36004500 720090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09126e+03 1.22887e+04 2.99979e+01 7.11472e+01 -9.10796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47592e+04 -1.51455e+04 -1.25503e+05 3.11510e+04 -9.43522e+04 Temperature Pressure (bar) Constr. rmsd 2.97975e+02 -2.20181e+01 1.86940e-04 DD step 36004999 load imb.: force 20.1% Step Time Lambda 36005000 720100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86215e+03 1.24154e+04 3.03701e+01 8.44569e+01 -9.07335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45546e+04 -1.51661e+04 -1.25062e+05 3.10292e+04 -9.40325e+04 Temperature Pressure (bar) Constr. rmsd 2.96810e+02 -5.15301e+01 1.91551e-04 DD step 36005499 load imb.: force 21.4% Step Time Lambda 36005500 720110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13291e+03 1.22145e+04 1.82796e+01 5.98935e+01 -9.08083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47476e+04 -1.52483e+04 -1.25379e+05 3.10401e+04 -9.43385e+04 Temperature Pressure (bar) Constr. rmsd 2.96914e+02 2.26264e+01 2.02675e-04 DD step 36005999 load imb.: force 20.5% Step Time Lambda 36006000 720120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15331e+03 1.24705e+04 2.78453e+01 7.57757e+01 -9.05995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48621e+04 -1.53650e+04 -1.25099e+05 3.14962e+04 -9.36029e+04 Temperature Pressure (bar) Constr. rmsd 3.01277e+02 3.89456e+01 2.10332e-04 DD step 36006499 load imb.: force 20.1% Step Time Lambda 36006500 720130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11011e+03 1.23299e+04 3.43733e+01 5.63048e+01 -9.08874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51877e+04 -1.53419e+04 -1.25886e+05 3.15989e+04 -9.42874e+04 Temperature Pressure (bar) Constr. rmsd 3.02259e+02 4.22881e+01 1.98896e-04 DD step 36006999 load imb.: force 19.5% Step Time Lambda 36007000 720140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17180e+03 1.23612e+04 4.35316e+01 4.55133e+01 -9.12378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52470e+04 -1.54180e+04 -1.26281e+05 3.11878e+04 -9.50929e+04 Temperature Pressure (bar) Constr. rmsd 2.98327e+02 4.17626e+01 2.14386e-04 DD step 36007499 load imb.: force 19.1% Step Time Lambda 36007500 720150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97350e+03 1.22140e+04 2.39962e+01 7.29270e+01 -9.14273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45522e+04 -1.51072e+04 -1.25802e+05 3.08193e+04 -9.49832e+04 Temperature Pressure (bar) Constr. rmsd 2.94801e+02 5.31742e+01 1.88976e-04 DD step 36007999 load imb.: force 18.7% Step Time Lambda 36008000 720160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93829e+03 1.22020e+04 2.61509e+01 6.18800e+01 -9.05048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45744e+04 -1.50891e+04 -1.24940e+05 3.12084e+04 -9.37315e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 4.95822e+01 1.87644e-04 DD step 36008499 load imb.: force 17.2% Step Time Lambda 36008500 720170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01310e+03 1.22694e+04 2.96305e+01 5.57905e+01 -9.05321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50426e+04 -1.52029e+04 -1.25410e+05 3.16369e+04 -9.37727e+04 Temperature Pressure (bar) Constr. rmsd 3.02622e+02 1.70502e+01 1.99678e-04 DD step 36008999 load imb.: force 17.8% Step Time Lambda 36009000 720180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29459e+03 1.24313e+04 2.47863e+01 6.80723e+01 -9.04871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49201e+04 -1.52992e+04 -1.24888e+05 3.18423e+04 -9.30452e+04 Temperature Pressure (bar) Constr. rmsd 3.04587e+02 1.23213e+02 2.09948e-04 DD step 36009499 load imb.: force 19.8% Step Time Lambda 36009500 720190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09715e+03 1.22405e+04 2.84982e+01 5.91903e+01 -9.05553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50721e+04 -1.53097e+04 -1.25512e+05 3.16360e+04 -9.38758e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 -6.81645e+01 1.96351e-04 DD step 36009999 load imb.: force 21.4% Step Time Lambda 36010000 720200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00841e+03 1.20801e+04 2.06957e+01 6.33845e+01 -9.06115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43475e+04 -1.51054e+04 -1.24892e+05 3.17012e+04 -9.31905e+04 Temperature Pressure (bar) Constr. rmsd 3.03238e+02 -7.73924e+00 1.97520e-04 DD step 36010499 load imb.: force 16.9% Step Time Lambda 36010500 720210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14531e+03 1.23441e+04 3.12238e+01 5.10398e+01 -9.11531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54674e+04 -1.53517e+04 -1.26401e+05 3.10767e+04 -9.53239e+04 Temperature Pressure (bar) Constr. rmsd 2.97264e+02 3.90842e+01 1.95292e-04 DD step 36010999 load imb.: force 20.2% Step Time Lambda 36011000 720220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13465e+03 1.23295e+04 1.79982e+01 7.77447e+01 -9.05206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52884e+04 -1.53264e+04 -1.25576e+05 3.15402e+04 -9.40353e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 2.27596e+01 2.02913e-04 DD step 36011499 load imb.: force 18.9% Step Time Lambda 36011500 720230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83557e+03 1.22993e+04 2.20359e+01 5.69119e+01 -9.09059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52172e+04 -1.52854e+04 -1.26195e+05 3.13173e+04 -9.48773e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 -7.84810e+00 1.91153e-04 DD step 36011999 load imb.: force 17.3% Step Time Lambda 36012000 720240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11847e+03 1.23663e+04 3.94599e+01 6.09538e+01 -9.11583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46340e+04 -1.51521e+04 -1.25359e+05 3.13637e+04 -9.39955e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 1.29153e+01 1.94821e-04 DD step 36012499 load imb.: force 18.6% Step Time Lambda 36012500 720250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89876e+03 1.21278e+04 2.69373e+01 1.00868e+02 -9.04815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49646e+04 -1.50650e+04 -1.25357e+05 3.17050e+04 -9.36517e+04 Temperature Pressure (bar) Constr. rmsd 3.03274e+02 3.81320e+01 2.01259e-04 DD step 36012999 load imb.: force 21.0% Step Time Lambda 36013000 720260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93593e+03 1.23256e+04 4.04129e+01 5.46878e+01 -9.10839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53360e+04 -1.51454e+04 -1.26209e+05 3.17331e+04 -9.44754e+04 Temperature Pressure (bar) Constr. rmsd 3.03542e+02 6.61014e+01 2.06656e-04 DD step 36013499 load imb.: force 18.5% Step Time Lambda 36013500 720270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03941e+03 1.21393e+04 3.24027e+01 7.95598e+01 -9.15404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46301e+04 -1.52581e+04 -1.26138e+05 3.11176e+04 -9.50203e+04 Temperature Pressure (bar) Constr. rmsd 2.97655e+02 3.85040e+01 1.96336e-04 DD step 36013999 load imb.: force 18.8% Step Time Lambda 36014000 720280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91421e+03 1.22312e+04 1.83678e+01 5.02357e+01 -9.03179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48623e+04 -1.52317e+04 -1.25198e+05 3.10010e+04 -9.41969e+04 Temperature Pressure (bar) Constr. rmsd 2.96540e+02 9.64761e+00 1.91656e-04 DD step 36014499 load imb.: force 17.2% Step Time Lambda 36014500 720290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24097e+03 1.22592e+04 3.46171e+01 5.89228e+01 -9.06835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53697e+04 -1.53472e+04 -1.25807e+05 3.13225e+04 -9.44842e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 6.98342e+01 2.04348e-04 DD step 36014999 load imb.: force 18.4% Step Time Lambda 36015000 720300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91300e+03 1.23399e+04 1.73472e+01 7.94773e+01 -9.14862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52371e+04 -1.52078e+04 -1.26581e+05 3.19978e+04 -9.45836e+04 Temperature Pressure (bar) Constr. rmsd 3.06075e+02 3.91644e+00 2.17013e-04 DD step 36015499 load imb.: force 18.7% Step Time Lambda 36015500 720310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92440e+03 1.21376e+04 1.75435e+01 6.73954e+01 -9.17085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44340e+04 -1.51709e+04 -1.26166e+05 3.15996e+04 -9.45669e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 -4.65707e+01 2.01832e-04 DD step 36015999 load imb.: force 20.3% Step Time Lambda 36016000 720320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08946e+03 1.21508e+04 3.48861e+01 6.85863e+01 -9.09895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48834e+04 -1.52722e+04 -1.25801e+05 3.12616e+04 -9.45397e+04 Temperature Pressure (bar) Constr. rmsd 2.99033e+02 -4.50548e+01 1.97035e-04 DD step 36016499 load imb.: force 18.3% Step Time Lambda 36016500 720330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27562e+03 1.23096e+04 2.86088e+01 5.50422e+01 -9.12924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54266e+04 -1.54171e+04 -1.26467e+05 3.11147e+04 -9.53525e+04 Temperature Pressure (bar) Constr. rmsd 2.97627e+02 -3.97801e+01 2.02343e-04 DD step 36016999 load imb.: force 18.3% Step Time Lambda 36017000 720340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93037e+03 1.20995e+04 2.93570e+01 6.02423e+01 -9.13003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47035e+04 -1.50493e+04 -1.25934e+05 3.10242e+04 -9.49094e+04 Temperature Pressure (bar) Constr. rmsd 2.96761e+02 1.84011e+01 1.91778e-04 DD step 36017499 load imb.: force 19.3% Step Time Lambda 36017500 720350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98631e+03 1.23087e+04 3.86194e+01 5.10137e+01 -9.09290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46117e+04 -1.52963e+04 -1.25452e+05 3.14233e+04 -9.40290e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 7.93323e+01 2.08952e-04 DD step 36017999 load imb.: force 19.6% Step Time Lambda 36018000 720360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99680e+03 1.24098e+04 2.49702e+01 5.85705e+01 -9.13496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49451e+04 -1.53930e+04 -1.26197e+05 3.14592e+04 -9.47383e+04 Temperature Pressure (bar) Constr. rmsd 3.00922e+02 -2.95093e+01 1.86222e-04 DD step 36018499 load imb.: force 20.0% Step Time Lambda 36018500 720370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01412e+03 1.19892e+04 1.91321e+01 6.85026e+01 -9.09914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43726e+04 -1.51571e+04 -1.25430e+05 3.11609e+04 -9.42692e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 -6.59876e+00 1.86334e-04 DD step 36018999 load imb.: force 22.0% Step Time Lambda 36019000 720380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92522e+03 1.20518e+04 2.09810e+01 7.29079e+01 -9.09767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41538e+04 -1.51676e+04 -1.25227e+05 3.12144e+04 -9.40127e+04 Temperature Pressure (bar) Constr. rmsd 2.98581e+02 -1.06326e+02 1.96133e-04 DD step 36019499 load imb.: force 17.1% Step Time Lambda 36019500 720390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01834e+03 1.20265e+04 2.62872e+01 9.17856e+01 -9.11609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44173e+04 -1.51041e+04 -1.25519e+05 3.09213e+04 -9.45981e+04 Temperature Pressure (bar) Constr. rmsd 2.95777e+02 9.40411e+01 1.87183e-04 DD step 36019999 load imb.: force 18.0% Step Time Lambda 36020000 720400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16200e+03 1.22525e+04 2.87930e+01 5.39343e+01 -9.10880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53724e+04 -1.52685e+04 -1.26232e+05 3.13951e+04 -9.48366e+04 Temperature Pressure (bar) Constr. rmsd 3.00309e+02 -1.56297e+01 1.95517e-04 DD step 36020499 load imb.: force 21.0% Step Time Lambda 36020500 720410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03565e+03 1.20549e+04 2.09945e+01 5.38662e+01 -9.11679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41597e+04 -1.51128e+04 -1.25275e+05 3.12814e+04 -9.39936e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 6.23891e+01 1.96781e-04 DD step 36020999 load imb.: force 21.6% Step Time Lambda 36021000 720420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03998e+03 1.20477e+04 2.68964e+01 6.02480e+01 -9.11807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44600e+04 -1.50955e+04 -1.25561e+05 3.16581e+04 -9.39032e+04 Temperature Pressure (bar) Constr. rmsd 3.02825e+02 6.42880e+01 1.93564e-04 DD step 36021499 load imb.: force 21.7% Step Time Lambda 36021500 720430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15514e+03 1.23049e+04 2.39707e+01 6.09207e+01 -9.13613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45968e+04 -1.52834e+04 -1.25697e+05 3.17051e+04 -9.39915e+04 Temperature Pressure (bar) Constr. rmsd 3.03275e+02 3.85404e+01 2.04461e-04 DD step 36021999 load imb.: force 18.0% Step Time Lambda 36022000 720440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10240e+03 1.20773e+04 3.37115e+01 8.59855e+01 -9.06744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47666e+04 -1.52088e+04 -1.25350e+05 3.14111e+04 -9.39392e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 1.48593e+01 1.98030e-04 DD step 36022499 load imb.: force 20.5% Step Time Lambda 36022500 720450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19008e+03 1.22849e+04 2.83540e+01 8.49199e+01 -9.08161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51290e+04 -1.53133e+04 -1.25670e+05 3.13376e+04 -9.43326e+04 Temperature Pressure (bar) Constr. rmsd 2.99759e+02 -2.99659e+01 2.00628e-04 DD step 36022999 load imb.: force 17.8% Step Time Lambda 36023000 720460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07121e+03 1.23892e+04 2.97276e+01 6.62180e+01 -9.10844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51247e+04 -1.53930e+04 -1.26046e+05 3.16136e+04 -9.44321e+04 Temperature Pressure (bar) Constr. rmsd 3.02400e+02 -3.81361e+01 1.98193e-04 DD step 36023499 load imb.: force 18.7% Step Time Lambda 36023500 720470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05072e+03 1.23527e+04 3.87633e+01 7.15431e+01 -9.13461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45011e+04 -1.53376e+04 -1.25671e+05 3.15307e+04 -9.41404e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 -1.93110e+01 1.96369e-04 DD step 36023999 load imb.: force 20.5% Step Time Lambda 36024000 720480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91520e+03 1.24614e+04 3.22340e+01 5.81132e+01 -9.07063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55696e+04 -1.54763e+04 -1.26285e+05 3.09235e+04 -9.53618e+04 Temperature Pressure (bar) Constr. rmsd 2.95798e+02 3.66206e+01 1.97699e-04 DD step 36024499 load imb.: force 16.7% Step Time Lambda 36024500 720490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11723e+03 1.21590e+04 4.53876e+01 7.86445e+01 -9.14610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41598e+04 -1.52132e+04 -1.25434e+05 3.11696e+04 -9.42641e+04 Temperature Pressure (bar) Constr. rmsd 2.98152e+02 -3.10912e+01 1.89838e-04 DD step 36024999 load imb.: force 17.2% Step Time Lambda 36025000 720500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21453e+03 1.20798e+04 2.54303e+01 8.62440e+01 -9.08617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48634e+04 -1.53302e+04 -1.25649e+05 3.09385e+04 -9.47108e+04 Temperature Pressure (bar) Constr. rmsd 2.95942e+02 2.03767e+01 1.99121e-04 DD step 36025499 load imb.: force 17.9% Step Time Lambda 36025500 720510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05036e+03 1.22623e+04 4.15012e+01 1.00217e+02 -9.10092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45470e+04 -1.53026e+04 -1.25404e+05 3.09991e+04 -9.44054e+04 Temperature Pressure (bar) Constr. rmsd 2.96521e+02 -2.30846e+01 1.94489e-04 DD step 36025999 load imb.: force 18.2% Step Time Lambda 36026000 720520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08659e+03 1.21797e+04 4.34222e+01 6.80887e+01 -9.12461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46140e+04 -1.52301e+04 -1.25712e+05 3.18592e+04 -9.38532e+04 Temperature Pressure (bar) Constr. rmsd 3.04749e+02 -3.62192e+01 2.03585e-04 DD step 36026499 load imb.: force 20.1% Step Time Lambda 36026500 720530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16426e+03 1.21945e+04 3.09643e+01 5.45794e+01 -9.14528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46506e+04 -1.52739e+04 -1.25933e+05 3.15361e+04 -9.43969e+04 Temperature Pressure (bar) Constr. rmsd 3.01658e+02 3.96390e+01 1.95555e-04 DD step 36026999 load imb.: force 20.0% Step Time Lambda 36027000 720540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15027e+03 1.22663e+04 3.37443e+01 8.08889e+01 -9.14386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52837e+04 -1.53184e+04 -1.26510e+05 3.10786e+04 -9.54309e+04 Temperature Pressure (bar) Constr. rmsd 2.97282e+02 3.05831e+01 2.11673e-04 DD step 36027499 load imb.: force 18.5% Step Time Lambda 36027500 720550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85992e+03 1.21309e+04 1.71760e+01 6.88554e+01 -9.13053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53823e+04 -1.52396e+04 -1.26850e+05 3.14671e+04 -9.53834e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 -3.00327e+01 1.85460e-04 DD step 36027999 load imb.: force 17.8% Step Time Lambda 36028000 720560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05363e+03 1.22365e+04 3.50587e+01 5.63063e+01 -9.13401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48275e+04 -1.53372e+04 -1.26123e+05 3.18497e+04 -9.42736e+04 Temperature Pressure (bar) Constr. rmsd 3.04658e+02 1.46863e+01 2.05962e-04 DD step 36028499 load imb.: force 19.2% Step Time Lambda 36028500 720570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01584e+03 1.23063e+04 3.24287e+01 5.84550e+01 -9.05166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53534e+04 -1.51736e+04 -1.25631e+05 3.14461e+04 -9.41844e+04 Temperature Pressure (bar) Constr. rmsd 3.00798e+02 2.57165e+01 2.04359e-04 DD step 36028999 load imb.: force 19.5% Step Time Lambda 36029000 720580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05573e+03 1.20718e+04 2.83301e+01 8.06681e+01 -9.07726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49160e+04 -1.52290e+04 -1.25681e+05 3.10198e+04 -9.46612e+04 Temperature Pressure (bar) Constr. rmsd 2.96720e+02 -6.86992e+01 1.89741e-04 DD step 36029499 load imb.: force 19.7% Step Time Lambda 36029500 720590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99113e+03 1.24117e+04 2.44683e+01 5.23266e+01 -9.12048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50950e+04 -1.54984e+04 -1.26319e+05 3.12448e+04 -9.50738e+04 Temperature Pressure (bar) Constr. rmsd 2.98871e+02 -1.31605e+02 1.88200e-04 DD step 36029999 load imb.: force 20.5% Step Time Lambda 36030000 720600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92694e+03 1.23326e+04 2.68498e+01 7.04206e+01 -9.08298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46614e+04 -1.53431e+04 -1.25477e+05 3.12964e+04 -9.41811e+04 Temperature Pressure (bar) Constr. rmsd 2.99365e+02 6.50145e+01 1.97807e-04 DD step 36030499 load imb.: force 20.8% Step Time Lambda 36030500 720610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82958e+03 1.20242e+04 3.24760e+01 4.71332e+01 -9.11825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46301e+04 -1.53155e+04 -1.26195e+05 3.16453e+04 -9.45493e+04 Temperature Pressure (bar) Constr. rmsd 3.02702e+02 -5.69709e+01 2.09277e-04 DD step 36030999 load imb.: force 18.1% Step Time Lambda 36031000 720620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91887e+03 1.21531e+04 4.41995e+01 5.23891e+01 -9.10874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42369e+04 -1.51753e+04 -1.25331e+05 3.10398e+04 -9.42912e+04 Temperature Pressure (bar) Constr. rmsd 2.96911e+02 4.19547e+01 1.90142e-04 DD step 36031499 load imb.: force 17.7% Step Time Lambda 36031500 720630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17625e+03 1.22877e+04 3.88410e+01 4.96626e+01 -9.10637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50946e+04 -1.53863e+04 -1.25992e+05 3.13205e+04 -9.46717e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 1.84962e+01 1.88488e-04 DD step 36031999 load imb.: force 20.7% Step Time Lambda 36032000 720640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17549e+03 1.23472e+04 2.37377e+01 6.66301e+01 -9.09429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51028e+04 -1.52776e+04 -1.25710e+05 3.08792e+04 -9.48310e+04 Temperature Pressure (bar) Constr. rmsd 2.95375e+02 -6.66448e+01 1.85183e-04 DD step 36032499 load imb.: force 17.2% Step Time Lambda 36032500 720650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97914e+03 1.21386e+04 3.24629e+01 5.13905e+01 -9.10184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44933e+04 -1.52731e+04 -1.25583e+05 3.07626e+04 -9.48205e+04 Temperature Pressure (bar) Constr. rmsd 2.94259e+02 -4.22949e+01 1.85804e-04 DD step 36032999 load imb.: force 20.1% Step Time Lambda 36033000 720660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23855e+03 1.20819e+04 3.56047e+01 6.93942e+01 -9.12318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47494e+04 -1.53256e+04 -1.25881e+05 3.11143e+04 -9.47670e+04 Temperature Pressure (bar) Constr. rmsd 2.97623e+02 -1.68274e+01 1.89912e-04 DD step 36033499 load imb.: force 19.7% Step Time Lambda 36033500 720670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19206e+03 1.20780e+04 3.37310e+01 4.52134e+01 -9.14116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47382e+04 -1.54201e+04 -1.26221e+05 3.12485e+04 -9.49724e+04 Temperature Pressure (bar) Constr. rmsd 2.98907e+02 -1.06383e+01 1.82468e-04 DD step 36033999 load imb.: force 19.0% Step Time Lambda 36034000 720680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02360e+03 1.20587e+04 3.35656e+01 4.77506e+01 -9.06375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47164e+04 -1.51496e+04 -1.25340e+05 3.14402e+04 -9.38997e+04 Temperature Pressure (bar) Constr. rmsd 3.00741e+02 2.32415e+01 1.84992e-04 DD step 36034499 load imb.: force 18.7% Step Time Lambda 36034500 720690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98696e+03 1.21137e+04 6.23004e+01 6.75128e+01 -9.16201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50140e+04 -1.52666e+04 -1.26670e+05 3.12717e+04 -9.53986e+04 Temperature Pressure (bar) Constr. rmsd 2.99129e+02 2.71003e+01 1.94665e-04 DD step 36034999 load imb.: force 17.9% Step Time Lambda 36035000 720700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16293e+03 1.24318e+04 3.93482e+01 7.22228e+01 -9.08571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51910e+04 -1.54351e+04 -1.25777e+05 3.15611e+04 -9.42158e+04 Temperature Pressure (bar) Constr. rmsd 3.01897e+02 3.90806e+00 1.90862e-04 DD step 36035499 load imb.: force 18.3% Step Time Lambda 36035500 720710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19933e+03 1.23575e+04 2.53981e+01 4.56038e+01 -9.09820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51718e+04 -1.53564e+04 -1.25882e+05 3.16238e+04 -9.42585e+04 Temperature Pressure (bar) Constr. rmsd 3.02497e+02 1.62577e+01 1.89071e-04 DD step 36035999 load imb.: force 17.8% Step Time Lambda 36036000 720720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24463e+03 1.21658e+04 2.91169e+01 6.54324e+01 -9.10135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49929e+04 -1.53407e+04 -1.25842e+05 3.16682e+04 -9.41740e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 9.63703e+01 1.92075e-04 DD step 36036499 load imb.: force 18.9% Step Time Lambda 36036500 720730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22221e+03 1.21122e+04 4.41648e+01 5.51662e+01 -9.21405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44353e+04 -1.51169e+04 -1.26259e+05 3.15653e+04 -9.46937e+04 Temperature Pressure (bar) Constr. rmsd 3.01938e+02 3.83798e+01 1.92617e-04 DD step 36036999 load imb.: force 18.2% Step Time Lambda 36037000 720740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99177e+03 1.20699e+04 2.64942e+01 5.64878e+01 -9.13374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47863e+04 -1.51863e+04 -1.26165e+05 3.14089e+04 -9.47564e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 7.86981e+01 1.96259e-04 DD step 36037499 load imb.: force 17.1% Step Time Lambda 36037500 720750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18433e+03 1.19484e+04 3.94705e+01 7.57597e+01 -9.15034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47549e+04 -1.51120e+04 -1.26122e+05 3.11538e+04 -9.49686e+04 Temperature Pressure (bar) Constr. rmsd 2.98001e+02 5.82091e+01 1.85161e-04 DD step 36037999 load imb.: force 23.4% Step Time Lambda 36038000 720760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97633e+03 1.22083e+04 2.70523e+01 6.24392e+01 -9.08545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53419e+04 -1.52215e+04 -1.26144e+05 3.09098e+04 -9.52340e+04 Temperature Pressure (bar) Constr. rmsd 2.95667e+02 -5.90928e+01 1.92287e-04 DD step 36038499 load imb.: force 19.7% Step Time Lambda 36038500 720770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10418e+03 1.23671e+04 3.87178e+01 6.05347e+01 -9.12962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45905e+04 -1.52992e+04 -1.25615e+05 3.12904e+04 -9.43250e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 -8.86714e+01 1.96936e-04 DD step 36038999 load imb.: force 17.1% Step Time Lambda 36039000 720780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00270e+03 1.22289e+04 2.73443e+01 7.14094e+01 -9.14112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44283e+04 -1.51651e+04 -1.25674e+05 3.14914e+04 -9.41828e+04 Temperature Pressure (bar) Constr. rmsd 3.01230e+02 -1.09587e+02 1.95535e-04 DD step 36039499 load imb.: force 17.5% Step Time Lambda 36039500 720790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94915e+03 1.23291e+04 2.83763e+01 5.06590e+01 -9.09895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50787e+04 -1.53090e+04 -1.26020e+05 3.12274e+04 -9.47926e+04 Temperature Pressure (bar) Constr. rmsd 2.98705e+02 -6.88205e+01 1.94377e-04 DD step 36039999 load imb.: force 20.8% Step Time Lambda 36040000 720800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17163e+03 1.23230e+04 1.76851e+01 3.96977e+01 -9.14844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53547e+04 -1.54146e+04 -1.26702e+05 3.11719e+04 -9.55298e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 2.43766e+01 2.00784e-04 DD step 36040499 load imb.: force 19.1% Step Time Lambda 36040500 720810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03329e+03 1.21395e+04 3.15837e+01 6.44182e+01 -9.10677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50418e+04 -1.53568e+04 -1.26197e+05 3.16408e+04 -9.45567e+04 Temperature Pressure (bar) Constr. rmsd 3.02659e+02 1.33626e+02 1.97658e-04 DD step 36040999 load imb.: force 22.0% Step Time Lambda 36041000 720820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15765e+03 1.20214e+04 3.84209e+01 4.45277e+01 -9.17639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45325e+04 -1.52635e+04 -1.26298e+05 3.11598e+04 -9.51381e+04 Temperature Pressure (bar) Constr. rmsd 2.98059e+02 2.69298e+01 1.82711e-04 DD step 36041499 load imb.: force 18.3% Step Time Lambda 36041500 720830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21354e+03 1.22715e+04 3.23630e+01 8.13284e+01 -9.14494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50541e+04 -1.53841e+04 -1.26289e+05 3.13870e+04 -9.49018e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 -7.55971e+00 2.03534e-04 DD step 36041999 load imb.: force 18.7% Step Time Lambda 36042000 720840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88946e+03 1.19951e+04 3.27785e+01 4.92815e+01 -9.12175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41355e+04 -1.51050e+04 -1.25491e+05 3.15557e+04 -9.39357e+04 Temperature Pressure (bar) Constr. rmsd 3.01845e+02 -5.35713e+01 1.86034e-04 DD step 36042499 load imb.: force 17.5% Step Time Lambda 36042500 720850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07972e+03 1.23558e+04 2.61775e+01 6.60184e+01 -9.09098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49764e+04 -1.52524e+04 -1.25611e+05 3.07691e+04 -9.48418e+04 Temperature Pressure (bar) Constr. rmsd 2.94321e+02 4.11901e+01 1.86788e-04 DD step 36042999 load imb.: force 20.3% Step Time Lambda 36043000 720860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01116e+03 1.22854e+04 1.62239e+01 5.75325e+01 -9.10419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48565e+04 -1.52291e+04 -1.25757e+05 3.14498e+04 -9.43074e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 6.10589e+00 1.84696e-04 DD step 36043499 load imb.: force 22.3% Step Time Lambda 36043500 720870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23741e+03 1.20978e+04 2.30148e+01 5.48156e+01 -9.11051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45764e+04 -1.51708e+04 -1.25439e+05 3.17946e+04 -9.36447e+04 Temperature Pressure (bar) Constr. rmsd 3.04131e+02 7.09133e+00 2.01772e-04 DD step 36043999 load imb.: force 18.3% Step Time Lambda 36044000 720880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13956e+03 1.22545e+04 3.09205e+01 7.90458e+01 -9.17266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50324e+04 -1.53330e+04 -1.26588e+05 3.12923e+04 -9.52957e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 4.60335e+01 1.96734e-04 DD step 36044499 load imb.: force 17.2% Step Time Lambda 36044500 720890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94665e+03 1.22817e+04 3.50437e+01 7.20643e+01 -9.13553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49722e+04 -1.52288e+04 -1.26221e+05 3.13777e+04 -9.48432e+04 Temperature Pressure (bar) Constr. rmsd 3.00143e+02 -1.12646e+01 1.99903e-04 DD step 36044999 load imb.: force 19.2% Step Time Lambda 36045000 720900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89433e+03 1.22866e+04 2.51279e+01 7.03660e+01 -9.02216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54995e+04 -1.53069e+04 -1.25752e+05 3.13907e+04 -9.43609e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 7.52736e+01 1.95759e-04 DD step 36045499 load imb.: force 17.1% Step Time Lambda 36045500 720910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16054e+03 1.19666e+04 3.94515e+01 6.35889e+01 -9.13885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51265e+04 -1.51767e+04 -1.26462e+05 3.11562e+04 -9.53053e+04 Temperature Pressure (bar) Constr. rmsd 2.98025e+02 3.72733e+01 1.95024e-04 DD step 36045999 load imb.: force 17.7% Step Time Lambda 36046000 720920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96103e+03 1.22555e+04 3.87070e+01 6.98498e+01 -9.11071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52219e+04 -1.52865e+04 -1.26290e+05 3.21715e+04 -9.41188e+04 Temperature Pressure (bar) Constr. rmsd 3.07736e+02 -5.19658e+01 1.96707e-04 DD step 36046499 load imb.: force 17.4% Step Time Lambda 36046500 720930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20690e+03 1.22489e+04 3.12038e+01 5.14650e+01 -9.09366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55163e+04 -1.52707e+04 -1.26185e+05 3.17638e+04 -9.44213e+04 Temperature Pressure (bar) Constr. rmsd 3.03836e+02 3.40561e+01 2.03167e-04 DD step 36046999 load imb.: force 18.5% Step Time Lambda 36047000 720940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15636e+03 1.21979e+04 4.48809e+01 7.09931e+01 -9.13937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53994e+04 -1.52118e+04 -1.26535e+05 3.17038e+04 -9.48310e+04 Temperature Pressure (bar) Constr. rmsd 3.03262e+02 1.02475e+01 2.08194e-04 DD step 36047499 load imb.: force 19.5% Step Time Lambda 36047500 720950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15334e+03 1.23254e+04 2.72598e+01 4.01855e+01 -9.13388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47782e+04 -1.53341e+04 -1.25905e+05 3.11201e+04 -9.47848e+04 Temperature Pressure (bar) Constr. rmsd 2.97679e+02 -8.98530e+01 1.89937e-04 DD step 36047999 load imb.: force 16.2% Step Time Lambda 36048000 720960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93005e+03 1.23844e+04 4.00738e+01 5.08123e+01 -9.12049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59196e+04 -1.52843e+04 -1.27003e+05 3.12834e+04 -9.57200e+04 Temperature Pressure (bar) Constr. rmsd 2.99241e+02 1.89861e+01 1.93541e-04 DD step 36048499 load imb.: force 18.7% Step Time Lambda 36048500 720970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00471e+03 1.23296e+04 4.12779e+01 6.48896e+01 -9.11592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49961e+04 -1.52457e+04 -1.25961e+05 3.07220e+04 -9.52385e+04 Temperature Pressure (bar) Constr. rmsd 2.93871e+02 4.04929e+01 1.92720e-04 DD step 36048999 load imb.: force 20.2% Step Time Lambda 36049000 720980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10969e+03 1.20179e+04 2.84925e+01 4.25008e+01 -9.13868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44446e+04 -1.52096e+04 -1.25842e+05 3.17880e+04 -9.40545e+04 Temperature Pressure (bar) Constr. rmsd 3.04068e+02 -1.12360e+00 1.93793e-04 DD step 36049499 load imb.: force 19.9% Step Time Lambda 36049500 720990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05823e+03 1.21880e+04 3.49415e+01 5.95513e+01 -9.16780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49923e+04 -1.52242e+04 -1.26554e+05 3.13698e+04 -9.51840e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 8.04827e+01 1.90884e-04 DD step 36049999 load imb.: force 18.4% Step Time Lambda 36050000 721000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08408e+03 1.20226e+04 3.32915e+01 4.07160e+01 -9.11872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40884e+04 -1.50704e+04 -1.25165e+05 3.16736e+04 -9.34916e+04 Temperature Pressure (bar) Constr. rmsd 3.02974e+02 -3.44354e+01 2.04478e-04 DD step 36050499 load imb.: force 19.5% Step Time Lambda 36050500 721010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25705e+03 1.20898e+04 3.17489e+01 5.29634e+01 -9.10481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44934e+04 -1.52931e+04 -1.25403e+05 3.11420e+04 -9.42611e+04 Temperature Pressure (bar) Constr. rmsd 2.97888e+02 9.70598e+01 1.91009e-04 DD step 36050999 load imb.: force 18.4% Step Time Lambda 36051000 721020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76493e+03 1.23431e+04 2.54269e+01 6.14198e+01 -9.12362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47922e+04 -1.52201e+04 -1.26054e+05 3.17017e+04 -9.43519e+04 Temperature Pressure (bar) Constr. rmsd 3.03243e+02 4.13738e+00 1.90751e-04 DD step 36051499 load imb.: force 24.4% Step Time Lambda 36051500 721030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08877e+03 1.26097e+04 3.40156e+01 5.53344e+01 -9.12936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50684e+04 -1.53827e+04 -1.25957e+05 3.14096e+04 -9.45472e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 -1.10629e+02 1.95989e-04 DD step 36051999 load imb.: force 16.6% Step Time Lambda 36052000 721040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30576e+03 1.22146e+04 3.53547e+01 5.74779e+01 -9.14067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50249e+04 -1.53755e+04 -1.26194e+05 3.12779e+04 -9.49160e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 3.23479e+01 1.98289e-04 DD step 36052499 load imb.: force 18.0% Step Time Lambda 36052500 721050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20030e+03 1.22775e+04 1.52516e+01 5.26781e+01 -9.09833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50179e+04 -1.53891e+04 -1.25845e+05 3.11879e+04 -9.46567e+04 Temperature Pressure (bar) Constr. rmsd 2.98327e+02 -1.06175e+01 2.13769e-04 DD step 36052999 load imb.: force 16.9% Step Time Lambda 36053000 721060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09649e+03 1.22142e+04 2.41647e+01 8.79397e+01 -9.12089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51011e+04 -1.52505e+04 -1.26138e+05 3.09099e+04 -9.52279e+04 Temperature Pressure (bar) Constr. rmsd 2.95668e+02 -5.37452e+01 1.88167e-04 DD step 36053499 load imb.: force 18.5% Step Time Lambda 36053500 721070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08713e+03 1.19371e+04 2.46992e+01 5.75757e+01 -9.12672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36415e+04 -1.51689e+04 -1.24971e+05 3.11655e+04 -9.38057e+04 Temperature Pressure (bar) Constr. rmsd 2.98113e+02 -3.86598e+01 1.95767e-04 DD step 36053999 load imb.: force 18.5% Step Time Lambda 36054000 721080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14659e+03 1.22013e+04 1.30620e+01 5.08294e+01 -9.13291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50202e+04 -1.54121e+04 -1.26350e+05 3.14022e+04 -9.49475e+04 Temperature Pressure (bar) Constr. rmsd 3.00377e+02 1.68290e+01 2.09752e-04 DD step 36054499 load imb.: force 19.6% Step Time Lambda 36054500 721090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95217e+03 1.22541e+04 1.99701e+01 7.06608e+01 -9.12123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.53331e+04 -1.25986e+05 3.14356e+04 -9.45504e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 -1.92649e+01 1.98262e-04 DD step 36054999 load imb.: force 18.8% Step Time Lambda 36055000 721100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88696e+03 1.20011e+04 3.12973e+01 5.03571e+01 -9.12556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40478e+04 -1.50368e+04 -1.25371e+05 3.13089e+04 -9.40617e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 2.75415e+00 1.89087e-04 DD step 36055499 load imb.: force 22.1% Step Time Lambda 36055500 721110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02653e+03 1.22399e+04 1.71206e+01 4.52482e+01 -9.09136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50446e+04 -1.53571e+04 -1.25987e+05 3.14956e+04 -9.44909e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 -1.40638e+01 2.04785e-04 DD step 36055999 load imb.: force 20.9% Step Time Lambda 36056000 721120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05682e+03 1.21715e+04 3.81752e+01 6.84754e+01 -9.19039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50501e+04 -1.52239e+04 -1.26843e+05 3.11199e+04 -9.57230e+04 Temperature Pressure (bar) Constr. rmsd 2.97677e+02 -1.03827e+02 1.88474e-04 DD step 36056499 load imb.: force 17.6% Step Time Lambda 36056500 721130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18244e+03 1.20731e+04 4.19267e+01 6.33401e+01 -9.14484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47483e+04 -1.50233e+04 -1.25859e+05 3.12150e+04 -9.46442e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 5.77660e+01 1.90248e-04 DD step 36056999 load imb.: force 19.5% Step Time Lambda 36057000 721140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03247e+03 1.21705e+04 2.97456e+01 6.33930e+01 -9.13151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47681e+04 -1.51656e+04 -1.25953e+05 3.12332e+04 -9.47194e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 -9.11646e+00 1.90521e-04 DD step 36057499 load imb.: force 19.6% Step Time Lambda 36057500 721150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01460e+03 1.19989e+04 2.77020e+01 5.22375e+01 -9.08083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42612e+04 -1.52219e+04 -1.25198e+05 3.14612e+04 -9.37367e+04 Temperature Pressure (bar) Constr. rmsd 3.00942e+02 -4.34337e+01 1.91669e-04 DD step 36057999 load imb.: force 21.9% Step Time Lambda 36058000 721160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94751e+03 1.21247e+04 1.39718e+01 7.67447e+01 -9.12345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43368e+04 -1.53856e+04 -1.25794e+05 3.08307e+04 -9.49633e+04 Temperature Pressure (bar) Constr. rmsd 2.94910e+02 6.46469e+00 1.87058e-04 DD step 36058499 load imb.: force 17.8% Step Time Lambda 36058500 721170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00183e+03 1.22298e+04 5.11586e+01 5.98922e+01 -9.07777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50571e+04 -1.52179e+04 -1.25710e+05 3.14493e+04 -9.42608e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 1.86136e+01 2.04968e-04 DD step 36058999 load imb.: force 20.5% Step Time Lambda 36059000 721180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68965e+03 1.23591e+04 3.42208e+01 8.63961e+01 -9.03891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49841e+04 -1.52882e+04 -1.25492e+05 3.17985e+04 -9.36936e+04 Temperature Pressure (bar) Constr. rmsd 3.04168e+02 3.69814e+00 1.95850e-04 DD step 36059499 load imb.: force 20.5% Step Time Lambda 36059500 721190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98629e+03 1.21275e+04 3.07996e+01 5.55350e+01 -9.18272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42384e+04 -1.51726e+04 -1.26038e+05 3.15508e+04 -9.44871e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 -2.77671e+01 2.00754e-04 DD step 36059999 load imb.: force 20.1% Step Time Lambda 36060000 721200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07184e+03 1.24487e+04 2.52811e+01 5.95862e+01 -9.08159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48544e+04 -1.54147e+04 -1.25480e+05 3.13350e+04 -9.41446e+04 Temperature Pressure (bar) Constr. rmsd 2.99734e+02 7.23718e+01 1.92741e-04 DD step 36060499 load imb.: force 19.3% Step Time Lambda 36060500 721210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05861e+03 1.23960e+04 4.79526e+01 5.94400e+01 -9.09316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51926e+04 -1.52627e+04 -1.25825e+05 3.16048e+04 -9.42201e+04 Temperature Pressure (bar) Constr. rmsd 3.02315e+02 8.09698e+01 1.96793e-04 DD step 36060999 load imb.: force 18.9% Step Time Lambda 36061000 721220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22110e+03 1.22645e+04 2.58713e+01 5.27445e+01 -9.16956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45478e+04 -1.52807e+04 -1.25960e+05 3.13100e+04 -9.46499e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 -1.45488e+01 2.06524e-04 DD step 36061499 load imb.: force 19.3% Step Time Lambda 36061500 721230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11450e+03 1.22734e+04 3.82528e+01 6.89092e+01 -9.08236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51862e+04 -1.53136e+04 -1.25828e+05 3.15061e+04 -9.43221e+04 Temperature Pressure (bar) Constr. rmsd 3.01372e+02 -3.21248e+01 1.92222e-04 DD step 36061999 load imb.: force 20.9% Step Time Lambda 36062000 721240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99763e+03 1.21819e+04 4.88673e+01 6.06645e+01 -9.08034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47432e+04 -1.52235e+04 -1.25481e+05 3.08527e+04 -9.46283e+04 Temperature Pressure (bar) Constr. rmsd 2.95121e+02 7.05169e+01 1.93779e-04 DD step 36062499 load imb.: force 16.7% Step Time Lambda 36062500 721250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94736e+03 1.23653e+04 3.08564e+01 5.98932e+01 -9.12016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52371e+04 -1.53212e+04 -1.26356e+05 3.15779e+04 -9.47786e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 1.28052e+02 2.10995e-04 DD step 36062999 load imb.: force 18.6% Step Time Lambda 36063000 721260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07443e+03 1.20148e+04 4.28731e+01 5.70616e+01 -9.13072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46066e+04 -1.51583e+04 -1.25883e+05 3.13606e+04 -9.45224e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 1.17537e+02 1.93213e-04 DD step 36063499 load imb.: force 18.4% Step Time Lambda 36063500 721270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98269e+03 1.21596e+04 4.26957e+01 6.75524e+01 -9.11168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38005e+04 -1.51817e+04 -1.24846e+05 3.13054e+04 -9.35410e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 -7.85747e+01 1.95228e-04 DD step 36063999 load imb.: force 17.5% Step Time Lambda 36064000 721280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21606e+03 1.22863e+04 4.28990e+01 6.63105e+01 -9.11092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51765e+04 -1.53973e+04 -1.26071e+05 3.16272e+04 -9.44443e+04 Temperature Pressure (bar) Constr. rmsd 3.02529e+02 -1.89236e+01 1.93696e-04 DD step 36064499 load imb.: force 19.6% Step Time Lambda 36064500 721290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09429e+03 1.22137e+04 1.61875e+01 8.00414e+01 -9.14036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46771e+04 -1.51883e+04 -1.25865e+05 3.12705e+04 -9.45943e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 3.04691e+01 1.97751e-04 DD step 36064999 load imb.: force 20.7% Step Time Lambda 36065000 721300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96403e+03 1.22506e+04 1.96128e+01 5.61812e+01 -9.09575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45467e+04 -1.52744e+04 -1.25488e+05 3.12738e+04 -9.42145e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 5.25018e+01 1.94852e-04 DD step 36065499 load imb.: force 16.1% Step Time Lambda 36065500 721310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09100e+03 1.20331e+04 3.57554e+01 7.13470e+01 -9.02102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46270e+04 -1.52235e+04 -1.24830e+05 3.10753e+04 -9.37542e+04 Temperature Pressure (bar) Constr. rmsd 2.97250e+02 -8.31065e+01 1.85394e-04 DD step 36065999 load imb.: force 17.3% Step Time Lambda 36066000 721320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27087e+03 1.21724e+04 3.56485e+01 6.13301e+01 -9.16162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42388e+04 -1.54491e+04 -1.25764e+05 3.18007e+04 -9.39632e+04 Temperature Pressure (bar) Constr. rmsd 3.04189e+02 -6.70211e+01 2.05998e-04 DD step 36066499 load imb.: force 21.8% Step Time Lambda 36066500 721330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02677e+03 1.23147e+04 3.73584e+01 4.31724e+01 -9.18339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50269e+04 -1.53572e+04 -1.26796e+05 3.09906e+04 -9.58055e+04 Temperature Pressure (bar) Constr. rmsd 2.96440e+02 -4.91667e+01 1.96077e-04 DD step 36066999 load imb.: force 18.5% Step Time Lambda 36067000 721340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08532e+03 1.22689e+04 1.86892e+01 5.41442e+01 -9.13279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51262e+04 -1.53831e+04 -1.26410e+05 3.14112e+04 -9.49988e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 1.15150e+02 1.88021e-04 DD step 36067499 load imb.: force 19.9% Step Time Lambda 36067500 721350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97864e+03 1.21655e+04 2.05351e+01 6.15325e+01 -9.12813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46029e+04 -1.53101e+04 -1.25968e+05 3.16083e+04 -9.43599e+04 Temperature Pressure (bar) Constr. rmsd 3.02348e+02 -5.27873e+01 2.04550e-04 DD step 36067999 load imb.: force 18.8% Step Time Lambda 36068000 721360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07685e+03 1.21789e+04 5.63083e+01 8.14432e+01 -9.15048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42296e+04 -1.51925e+04 -1.25533e+05 3.14257e+04 -9.41077e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 4.53201e+00 1.89055e-04 DD step 36068499 load imb.: force 16.9% Step Time Lambda 36068500 721370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41519e+03 1.22227e+04 3.21607e+01 6.29585e+01 -9.11980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49609e+04 -1.53811e+04 -1.25807e+05 3.16624e+04 -9.41445e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 1.85930e+01 1.92811e-04 DD step 36068999 load imb.: force 18.0% Step Time Lambda 36069000 721380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04871e+03 1.22064e+04 2.58506e+01 5.06635e+01 -9.16231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47275e+04 -1.53216e+04 -1.26341e+05 3.14642e+04 -9.48764e+04 Temperature Pressure (bar) Constr. rmsd 3.00971e+02 -3.45546e+01 2.00868e-04 DD step 36069499 load imb.: force 16.0% Step Time Lambda 36069500 721390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20780e+03 1.21188e+04 2.42966e+01 7.72181e+01 -9.14885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46918e+04 -1.52343e+04 -1.25987e+05 3.13807e+04 -9.46059e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 6.61047e+01 2.04360e-04 DD step 36069999 load imb.: force 20.3% Step Time Lambda 36070000 721400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84201e+03 1.21823e+04 2.23941e+01 4.07164e+01 -9.08243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52132e+04 -1.51482e+04 -1.26098e+05 3.16258e+04 -9.44725e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 1.52066e+01 2.11767e-04 DD step 36070499 load imb.: force 17.0% Step Time Lambda 36070500 721410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01197e+03 1.23399e+04 4.25143e+01 8.11585e+01 -9.11932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54160e+04 -1.54111e+04 -1.26545e+05 3.12719e+04 -9.52728e+04 Temperature Pressure (bar) Constr. rmsd 2.99131e+02 2.51425e+01 2.00537e-04 DD step 36070999 load imb.: force 17.3% Step Time Lambda 36071000 721420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05297e+03 1.21077e+04 2.97037e+01 6.15042e+01 -9.15131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43101e+04 -1.51487e+04 -1.25720e+05 3.15606e+04 -9.41594e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 -1.56137e+00 1.96116e-04 DD step 36071499 load imb.: force 17.0% Step Time Lambda 36071500 721430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28348e+03 1.24029e+04 3.78473e+01 7.07928e+01 -9.15209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54070e+04 -1.54848e+04 -1.26618e+05 3.11121e+04 -9.55056e+04 Temperature Pressure (bar) Constr. rmsd 2.97603e+02 -3.82060e+01 1.86385e-04 DD step 36071999 load imb.: force 18.9% Step Time Lambda 36072000 721440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10338e+03 1.22741e+04 3.20708e+01 5.50087e+01 -9.07043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52229e+04 -1.52878e+04 -1.25750e+05 3.12952e+04 -9.44552e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 5.16366e+01 2.01917e-04 DD step 36072499 load imb.: force 19.6% Step Time Lambda 36072500 721450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24027e+03 1.20546e+04 2.49089e+01 7.62582e+01 -9.14678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48213e+04 -1.52311e+04 -1.26124e+05 3.15322e+04 -9.45919e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 -2.18041e+01 1.98919e-04 DD step 36072999 load imb.: force 19.8% Step Time Lambda 36073000 721460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13977e+03 1.22588e+04 2.11455e+01 6.10698e+01 -9.13856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47004e+04 -1.53683e+04 -1.25974e+05 3.15766e+04 -9.43970e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 6.41251e+00 1.97177e-04 Writing checkpoint, step 36073390 at Fri Nov 28 11:32:35 2014 DD step 36073499 load imb.: force 21.1% Step Time Lambda 36073500 721470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91128e+03 1.23979e+04 1.81846e+01 6.87318e+01 -9.13109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49678e+04 -1.53675e+04 -1.26250e+05 3.13664e+04 -9.48837e+04 Temperature Pressure (bar) Constr. rmsd 3.00035e+02 -8.51430e-01 2.01069e-04 DD step 36073999 load imb.: force 19.7% Step Time Lambda 36074000 721480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11871e+03 1.22578e+04 2.74550e+01 6.77346e+01 -9.17681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51599e+04 -1.53062e+04 -1.26762e+05 3.11892e+04 -9.55733e+04 Temperature Pressure (bar) Constr. rmsd 2.98340e+02 -2.80675e+01 2.04777e-04 DD step 36074499 load imb.: force 18.3% Step Time Lambda 36074500 721490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05740e+03 1.20417e+04 4.60613e+01 6.91722e+01 -9.13343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41891e+04 -1.51393e+04 -1.25448e+05 3.15056e+04 -9.39427e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 8.10167e+01 2.03609e-04 DD step 36074999 load imb.: force 20.7% Step Time Lambda 36075000 721500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13658e+03 1.19738e+04 2.54839e+01 8.28507e+01 -9.12157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43131e+04 -1.51022e+04 -1.25412e+05 3.18854e+04 -9.35268e+04 Temperature Pressure (bar) Constr. rmsd 3.05000e+02 8.50803e+00 2.08274e-04 DD step 36075499 load imb.: force 22.1% Step Time Lambda 36075500 721510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10331e+03 1.22686e+04 5.14827e+01 5.51183e+01 -9.16202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44075e+04 -1.53128e+04 -1.25862e+05 3.09607e+04 -9.49013e+04 Temperature Pressure (bar) Constr. rmsd 2.96154e+02 1.45332e+01 1.88440e-04 DD step 36075999 load imb.: force 16.5% Step Time Lambda 36076000 721520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98248e+03 1.22845e+04 3.44582e+01 7.13238e+01 -9.14519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44304e+04 -1.52632e+04 -1.25773e+05 3.09046e+04 -9.48681e+04 Temperature Pressure (bar) Constr. rmsd 2.95618e+02 -5.53072e+00 1.97241e-04 DD step 36076499 load imb.: force 18.5% Step Time Lambda 36076500 721530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07844e+03 1.22668e+04 2.49971e+01 5.08955e+01 -9.13397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47074e+04 -1.51924e+04 -1.25818e+05 3.12647e+04 -9.45537e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 -7.13826e+01 1.99710e-04 DD step 36076999 load imb.: force 17.9% Step Time Lambda 36077000 721540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95350e+03 1.22838e+04 2.54469e+01 5.23514e+01 -9.11273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43218e+04 -1.52498e+04 -1.25384e+05 3.06922e+04 -9.46916e+04 Temperature Pressure (bar) Constr. rmsd 2.93586e+02 1.16549e+01 1.96665e-04 DD step 36077499 load imb.: force 20.4% Step Time Lambda 36077500 721550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78919e+03 1.22977e+04 3.74042e+01 4.38484e+01 -9.16358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45585e+04 -1.52176e+04 -1.26244e+05 3.09232e+04 -9.53205e+04 Temperature Pressure (bar) Constr. rmsd 2.95796e+02 6.75813e+01 1.95146e-04 DD step 36077999 load imb.: force 18.7% Step Time Lambda 36078000 721560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13981e+03 1.23738e+04 2.58001e+01 6.38824e+01 -9.13318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48617e+04 -1.52718e+04 -1.25862e+05 3.09027e+04 -9.49593e+04 Temperature Pressure (bar) Constr. rmsd 2.95600e+02 2.11114e+01 1.93384e-04 DD step 36078499 load imb.: force 18.1% Step Time Lambda 36078500 721570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94080e+03 1.23557e+04 2.96299e+01 5.73821e+01 -9.13402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51521e+04 -1.52795e+04 -1.26388e+05 3.13412e+04 -9.50471e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -7.24041e+00 2.00859e-04 DD step 36078999 load imb.: force 19.7% Step Time Lambda 36079000 721580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04542e+03 1.21135e+04 2.41026e+01 6.18281e+01 -9.12173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46943e+04 -1.51879e+04 -1.25855e+05 3.11404e+04 -9.47143e+04 Temperature Pressure (bar) Constr. rmsd 2.97873e+02 -2.93284e+01 2.03569e-04 DD step 36079499 load imb.: force 19.0% Step Time Lambda 36079500 721590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15353e+03 1.22131e+04 3.88632e+01 4.50115e+01 -9.15310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48921e+04 -1.52289e+04 -1.26202e+05 3.15291e+04 -9.46724e+04 Temperature Pressure (bar) Constr. rmsd 3.01592e+02 5.50400e+01 1.94759e-04 DD step 36079999 load imb.: force 17.1% Step Time Lambda 36080000 721600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00072e+03 1.23605e+04 3.20990e+01 7.98609e+01 -9.10008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45505e+04 -1.53637e+04 -1.25442e+05 3.14413e+04 -9.40005e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 -4.18458e+00 2.06735e-04 DD step 36080499 load imb.: force 19.9% Step Time Lambda 36080500 721610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85682e+03 1.22278e+04 1.94227e+01 5.77847e+01 -9.14480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48919e+04 -1.51345e+04 -1.26313e+05 3.17474e+04 -9.45652e+04 Temperature Pressure (bar) Constr. rmsd 3.03679e+02 6.53482e+01 1.93170e-04 DD step 36080999 load imb.: force 18.8% Step Time Lambda 36081000 721620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14612e+03 1.23832e+04 2.14059e+01 5.00713e+01 -9.10283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51351e+04 -1.52602e+04 -1.25823e+05 3.09773e+04 -9.48456e+04 Temperature Pressure (bar) Constr. rmsd 2.96313e+02 -8.23338e+00 2.00179e-04 DD step 36081499 load imb.: force 19.8% Step Time Lambda 36081500 721630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03181e+03 1.21761e+04 3.54792e+01 5.63957e+01 -9.16641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42864e+04 -1.53000e+04 -1.25951e+05 3.13989e+04 -9.45519e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 9.32222e-01 1.84192e-04 DD step 36081999 load imb.: force 21.1% Step Time Lambda 36082000 721640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78491e+03 1.21787e+04 2.58027e+01 6.23282e+01 -9.09956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49162e+04 -1.52849e+04 -1.26145e+05 3.15163e+04 -9.46287e+04 Temperature Pressure (bar) Constr. rmsd 3.01469e+02 9.68788e+01 2.00816e-04 DD step 36082499 load imb.: force 18.2% Step Time Lambda 36082500 721650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92597e+03 1.21815e+04 2.83360e+01 6.33986e+01 -9.00326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50294e+04 -1.52435e+04 -1.25106e+05 3.13702e+04 -9.37361e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 7.45366e+00 1.92905e-04 DD step 36082999 load imb.: force 17.9% Step Time Lambda 36083000 721660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04460e+03 1.23413e+04 2.49882e+01 7.69151e+01 -9.16231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45592e+04 -1.52221e+04 -1.25917e+05 3.12093e+04 -9.47073e+04 Temperature Pressure (bar) Constr. rmsd 2.98532e+02 3.16062e+01 2.03810e-04 DD step 36083499 load imb.: force 19.1% Step Time Lambda 36083500 721670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95816e+03 1.21409e+04 1.95472e+01 6.64669e+01 -9.15241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51474e+04 -1.51198e+04 -1.26606e+05 3.12945e+04 -9.53118e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 5.16945e+01 1.88878e-04 DD step 36083999 load imb.: force 16.3% Step Time Lambda 36084000 721680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08665e+03 1.22452e+04 1.82566e+01 5.54303e+01 -9.10683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46239e+04 -1.53344e+04 -1.25621e+05 3.17511e+04 -9.38699e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 2.07885e+01 2.01595e-04 DD step 36084499 load imb.: force 18.7% Step Time Lambda 36084500 721690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80411e+03 1.22790e+04 3.17394e+01 6.04761e+01 -9.12441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52883e+04 -1.52691e+04 -1.26626e+05 3.16605e+04 -9.49658e+04 Temperature Pressure (bar) Constr. rmsd 3.02848e+02 -7.32244e+01 2.05833e-04 DD step 36084999 load imb.: force 19.0% Step Time Lambda 36085000 721700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04252e+03 1.22456e+04 5.03331e+01 5.42366e+01 -9.13722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49398e+04 -1.53415e+04 -1.26261e+05 3.15686e+04 -9.46922e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 -4.70466e+01 1.98319e-04 DD step 36085499 load imb.: force 20.6% Step Time Lambda 36085500 721710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20998e+03 1.24104e+04 3.25716e+01 7.46670e+01 -9.12226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48393e+04 -1.52558e+04 -1.25590e+05 3.15581e+04 -9.40321e+04 Temperature Pressure (bar) Constr. rmsd 3.01869e+02 -5.33323e+01 2.02848e-04 DD step 36085999 load imb.: force 21.5% Step Time Lambda 36086000 721720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95671e+03 1.24360e+04 2.51058e+01 8.27839e+01 -9.05904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52916e+04 -1.53663e+04 -1.25748e+05 3.14701e+04 -9.42776e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 -9.28176e+01 1.97911e-04 DD step 36086499 load imb.: force 19.6% Step Time Lambda 36086500 721730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98308e+03 1.22982e+04 3.51429e+01 5.44245e+01 -9.04559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52342e+04 -1.52532e+04 -1.25572e+05 3.12531e+04 -9.43194e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 2.98546e+00 2.05122e-04 DD step 36086999 load imb.: force 21.1% Step Time Lambda 36087000 721740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10671e+03 1.24425e+04 1.85982e+01 6.94566e+01 -9.16482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51945e+04 -1.54704e+04 -1.26676e+05 3.13921e+04 -9.52837e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 -4.77381e+01 1.83994e-04 DD step 36087499 load imb.: force 18.3% Step Time Lambda 36087500 721750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83690e+03 1.23132e+04 2.79720e+01 7.17246e+01 -9.13217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47713e+04 -1.52796e+04 -1.26123e+05 3.08726e+04 -9.52502e+04 Temperature Pressure (bar) Constr. rmsd 2.95311e+02 -7.80586e+01 1.91026e-04 DD step 36087999 load imb.: force 22.6% Step Time Lambda 36088000 721760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99619e+03 1.21898e+04 4.15196e+01 6.12789e+01 -9.07864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51612e+04 -1.52365e+04 -1.25895e+05 3.13070e+04 -9.45883e+04 Temperature Pressure (bar) Constr. rmsd 2.99467e+02 7.86842e+01 1.92676e-04 DD step 36088499 load imb.: force 17.5% Step Time Lambda 36088500 721770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04559e+03 1.22735e+04 1.51263e+01 5.15564e+01 -9.14847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50309e+04 -1.52836e+04 -1.26413e+05 3.10105e+04 -9.54029e+04 Temperature Pressure (bar) Constr. rmsd 2.96631e+02 1.76041e+01 1.84994e-04 DD step 36088999 load imb.: force 19.2% Step Time Lambda 36089000 721780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12228e+03 1.21415e+04 4.31726e+01 5.97358e+01 -9.08995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47092e+04 -1.52237e+04 -1.25466e+05 3.11125e+04 -9.43532e+04 Temperature Pressure (bar) Constr. rmsd 2.97606e+02 -1.67929e+01 1.90552e-04 DD step 36089499 load imb.: force 17.2% Step Time Lambda 36089500 721790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27198e+03 1.21954e+04 3.40419e+01 6.09778e+01 -9.10174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40911e+04 -1.52552e+04 -1.24801e+05 3.14568e+04 -9.33444e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 3.56452e+01 2.22808e-04 DD step 36089999 load imb.: force 19.0% Step Time Lambda 36090000 721800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13447e+03 1.21971e+04 3.31370e+01 4.81292e+01 -9.11882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44762e+04 -1.53437e+04 -1.25595e+05 3.11909e+04 -9.44043e+04 Temperature Pressure (bar) Constr. rmsd 2.98356e+02 -7.62262e+01 2.06556e-04 DD step 36090499 load imb.: force 21.4% Step Time Lambda 36090500 721810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14099e+03 1.23720e+04 2.79506e+01 7.94869e+01 -9.11792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51257e+04 -1.52947e+04 -1.25979e+05 3.13556e+04 -9.46235e+04 Temperature Pressure (bar) Constr. rmsd 2.99932e+02 5.57794e+01 1.97481e-04 DD step 36090999 load imb.: force 19.4% Step Time Lambda 36091000 721820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06584e+03 1.23611e+04 2.43168e+01 4.88373e+01 -9.09718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48206e+04 -1.53788e+04 -1.25671e+05 3.22914e+04 -9.33797e+04 Temperature Pressure (bar) Constr. rmsd 3.08883e+02 1.33096e+00 2.04682e-04 DD step 36091499 load imb.: force 23.0% Step Time Lambda 36091500 721830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02560e+03 1.24928e+04 2.21277e+01 5.26190e+01 -9.12336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59325e+04 -1.54518e+04 -1.27025e+05 3.10719e+04 -9.59528e+04 Temperature Pressure (bar) Constr. rmsd 2.97218e+02 8.50436e+01 1.94120e-04 DD step 36091999 load imb.: force 19.1% Step Time Lambda 36092000 721840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90542e+03 1.21458e+04 2.99485e+01 5.27517e+01 -9.16035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42331e+04 -1.52238e+04 -1.25927e+05 3.14367e+04 -9.44898e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 -7.08610e+01 1.97793e-04 DD step 36092499 load imb.: force 19.1% Step Time Lambda 36092500 721850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90472e+03 1.22516e+04 2.50779e+01 6.81744e+01 -9.13419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47762e+04 -1.51312e+04 -1.26000e+05 3.10880e+04 -9.49117e+04 Temperature Pressure (bar) Constr. rmsd 2.97372e+02 -4.40079e+01 1.99527e-04 DD step 36092999 load imb.: force 21.6% Step Time Lambda 36093000 721860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11185e+03 1.23664e+04 2.95521e+01 7.12434e+01 -9.21009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47761e+04 -1.53216e+04 -1.26620e+05 3.10539e+04 -9.55656e+04 Temperature Pressure (bar) Constr. rmsd 2.97046e+02 -4.34097e+01 1.89783e-04 DD step 36093499 load imb.: force 21.5% Step Time Lambda 36093500 721870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04589e+03 1.22137e+04 2.65330e+01 6.66674e+01 -9.11015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45049e+04 -1.53170e+04 -1.25571e+05 3.14028e+04 -9.41678e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 -2.73001e+00 1.96677e-04 DD step 36093999 load imb.: force 19.9% Step Time Lambda 36094000 721880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95261e+03 1.23517e+04 3.15951e+01 4.96408e+01 -9.04724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50577e+04 -1.51399e+04 -1.25284e+05 3.14581e+04 -9.38264e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 -2.69498e+01 1.95571e-04 DD step 36094499 load imb.: force 18.9% Step Time Lambda 36094500 721890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13919e+03 1.21929e+04 3.21540e+01 3.97372e+01 -9.11259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43437e+04 -1.53396e+04 -1.25405e+05 3.16546e+04 -9.37507e+04 Temperature Pressure (bar) Constr. rmsd 3.02792e+02 5.18659e+00 2.02208e-04 DD step 36094999 load imb.: force 17.4% Step Time Lambda 36095000 721900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10480e+03 1.22291e+04 2.18237e+01 6.97433e+01 -9.14316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47263e+04 -1.53096e+04 -1.26042e+05 3.14290e+04 -9.46130e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 1.27177e-01 1.93932e-04 DD step 36095499 load imb.: force 20.1% Step Time Lambda 36095500 721910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79013e+03 1.22523e+04 2.70744e+01 5.69822e+01 -9.13415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44025e+04 -1.52116e+04 -1.25829e+05 3.14269e+04 -9.44022e+04 Temperature Pressure (bar) Constr. rmsd 3.00614e+02 -7.54146e+00 2.00571e-04 DD step 36095999 load imb.: force 20.1% Step Time Lambda 36096000 721920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11596e+03 1.20521e+04 3.48915e+01 6.21044e+01 -9.14741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47292e+04 -1.51793e+04 -1.26118e+05 3.10791e+04 -9.50384e+04 Temperature Pressure (bar) Constr. rmsd 2.97287e+02 -1.38857e+01 1.95992e-04 DD step 36096499 load imb.: force 18.0% Step Time Lambda 36096500 721930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13892e+03 1.20648e+04 1.92390e+01 6.55666e+01 -9.07507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51837e+04 -1.52581e+04 -1.25904e+05 3.13524e+04 -9.45516e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 1.75692e+01 1.98184e-04 DD step 36096999 load imb.: force 19.0% Step Time Lambda 36097000 721940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15978e+03 1.23389e+04 4.50269e+01 8.07881e+01 -9.09818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49282e+04 -1.53947e+04 -1.25680e+05 3.13883e+04 -9.42918e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 1.04826e+02 2.09840e-04 DD step 36097499 load imb.: force 17.9% Step Time Lambda 36097500 721950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07023e+03 1.22031e+04 2.64055e+01 4.83150e+01 -9.11273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44901e+04 -1.51973e+04 -1.25467e+05 3.07472e+04 -9.47195e+04 Temperature Pressure (bar) Constr. rmsd 2.94112e+02 -7.04396e+01 1.81604e-04 DD step 36097999 load imb.: force 18.3% Step Time Lambda 36098000 721960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35169e+03 1.20497e+04 2.48641e+01 5.25434e+01 -9.18543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38526e+04 -1.51991e+04 -1.25427e+05 3.13919e+04 -9.40353e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 -3.63355e+00 1.91527e-04 DD step 36098499 load imb.: force 19.5% Step Time Lambda 36098500 721970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12667e+03 1.22334e+04 3.89441e+01 5.87936e+01 -9.12408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46903e+04 -1.51636e+04 -1.25637e+05 3.13424e+04 -9.42944e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 5.94515e+01 1.94785e-04 DD step 36098999 load imb.: force 18.3% Step Time Lambda 36099000 721980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14512e+03 1.23801e+04 2.37128e+01 6.14910e+01 -9.09472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53354e+04 -1.54290e+04 -1.26101e+05 3.15484e+04 -9.45528e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 4.72220e+00 2.09555e-04 DD step 36099499 load imb.: force 18.6% Step Time Lambda 36099500 721990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91687e+03 1.22464e+04 4.16108e+01 6.40206e+01 -9.10764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.52409e+04 -1.25903e+05 3.11745e+04 -9.47283e+04 Temperature Pressure (bar) Constr. rmsd 2.98199e+02 8.41161e+00 1.98438e-04 DD step 36099999 load imb.: force 17.1% Step Time Lambda 36100000 722000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21750e+03 1.19898e+04 3.24746e+01 6.22698e+01 -9.17128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47527e+04 -1.52238e+04 -1.26387e+05 3.15947e+04 -9.47926e+04 Temperature Pressure (bar) Constr. rmsd 3.02218e+02 -7.43843e+01 2.02238e-04 DD step 36100499 load imb.: force 16.7% Step Time Lambda 36100500 722010.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97502e+03 1.23707e+04 3.27522e+01 5.31379e+01 -9.13622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50300e+04 -1.53676e+04 -1.26328e+05 3.13114e+04 -9.50168e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 5.62238e+01 1.90912e-04 DD step 36100999 load imb.: force 18.8% Step Time Lambda 36101000 722020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99267e+03 1.21273e+04 2.37292e+01 7.70297e+01 -9.13025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46354e+04 -1.50952e+04 -1.25812e+05 3.16956e+04 -9.41167e+04 Temperature Pressure (bar) Constr. rmsd 3.03184e+02 -1.60705e+00 1.99738e-04 DD step 36101499 load imb.: force 18.6% Step Time Lambda 36101500 722030.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03328e+03 1.23217e+04 2.81125e+01 5.02927e+01 -9.12679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48946e+04 -1.52910e+04 -1.26020e+05 3.20125e+04 -9.40075e+04 Temperature Pressure (bar) Constr. rmsd 3.06215e+02 4.51454e+01 2.08565e-04 DD step 36101999 load imb.: force 18.4% Step Time Lambda 36102000 722040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04838e+03 1.21010e+04 3.22004e+01 4.04216e+01 -9.14057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49326e+04 -1.52023e+04 -1.26319e+05 3.13788e+04 -9.49399e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 1.34143e+02 2.02207e-04 DD step 36102499 load imb.: force 18.6% Step Time Lambda 36102500 722050.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12462e+03 1.22577e+04 4.20022e+01 6.16877e+01 -9.10235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56636e+04 -1.52187e+04 -1.26420e+05 3.18864e+04 -9.45333e+04 Temperature Pressure (bar) Constr. rmsd 3.05009e+02 2.01831e+01 2.01195e-04 DD step 36102999 load imb.: force 24.0% Step Time Lambda 36103000 722060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17504e+03 1.22103e+04 2.25273e+01 6.67202e+01 -9.13156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44532e+04 -1.53614e+04 -1.25656e+05 3.16587e+04 -9.39969e+04 Temperature Pressure (bar) Constr. rmsd 3.02831e+02 6.86813e+00 2.11330e-04 DD step 36103499 load imb.: force 19.4% Step Time Lambda 36103500 722070.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93344e+03 1.21686e+04 3.83313e+01 7.31616e+01 -9.14308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41580e+04 -1.51572e+04 -1.25532e+05 3.15339e+04 -9.39985e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 -3.17843e+01 2.05934e-04 DD step 36103999 load imb.: force 19.0% Step Time Lambda 36104000 722080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87420e+03 1.18750e+04 3.57331e+01 6.87444e+01 -9.11593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41662e+04 -1.50334e+04 -1.25505e+05 3.13641e+04 -9.41411e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 3.03606e+00 1.93940e-04 DD step 36104499 load imb.: force 17.6% Step Time Lambda 36104500 722090.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88030e+03 1.21058e+04 2.81433e+01 6.06335e+01 -9.12513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45237e+04 -1.52136e+04 -1.25914e+05 3.18401e+04 -9.40738e+04 Temperature Pressure (bar) Constr. rmsd 3.04566e+02 5.57104e+01 1.97704e-04 DD step 36104999 load imb.: force 20.3% Step Time Lambda 36105000 722100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13076e+03 1.22595e+04 2.14703e+01 6.27625e+01 -9.15790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48031e+04 -1.53204e+04 -1.26228e+05 3.10461e+04 -9.51819e+04 Temperature Pressure (bar) Constr. rmsd 2.96971e+02 -2.54498e+01 2.03695e-04 DD step 36105499 load imb.: force 18.9% Step Time Lambda 36105500 722110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18911e+03 1.23121e+04 1.31027e+01 4.85549e+01 -9.15932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44893e+04 -1.53050e+04 -1.25825e+05 3.16183e+04 -9.42064e+04 Temperature Pressure (bar) Constr. rmsd 3.02445e+02 -6.79915e+00 1.83355e-04 DD step 36105999 load imb.: force 18.2% Step Time Lambda 36106000 722120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09840e+03 1.22835e+04 2.01607e+01 5.01073e+01 -9.09036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50522e+04 -1.54013e+04 -1.25905e+05 3.09805e+04 -9.49244e+04 Temperature Pressure (bar) Constr. rmsd 2.96344e+02 1.05047e+02 1.94079e-04 DD step 36106499 load imb.: force 20.5% Step Time Lambda 36106500 722130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05818e+03 1.20641e+04 2.93858e+01 7.27751e+01 -9.09207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48871e+04 -1.52897e+04 -1.25873e+05 3.19957e+04 -9.38773e+04 Temperature Pressure (bar) Constr. rmsd 3.06054e+02 2.52165e+01 2.01488e-04 DD step 36106999 load imb.: force 21.9% Step Time Lambda 36107000 722140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09694e+03 1.24118e+04 3.37952e+01 7.02461e+01 -9.04461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52373e+04 -1.53776e+04 -1.25448e+05 3.15860e+04 -9.38623e+04 Temperature Pressure (bar) Constr. rmsd 3.02135e+02 -3.98613e+01 2.00994e-04 DD step 36107499 load imb.: force 18.2% Step Time Lambda 36107500 722150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09211e+03 1.21652e+04 2.96248e+01 6.89992e+01 -9.11570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46796e+04 -1.52258e+04 -1.25706e+05 3.16250e+04 -9.40813e+04 Temperature Pressure (bar) Constr. rmsd 3.02509e+02 9.49967e+01 2.06430e-04 DD step 36107999 load imb.: force 19.7% Step Time Lambda 36108000 722160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19367e+03 1.24313e+04 3.17417e+01 3.43441e+01 -9.08439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49091e+04 -1.53683e+04 -1.25430e+05 3.19155e+04 -9.35149e+04 Temperature Pressure (bar) Constr. rmsd 3.05287e+02 -6.58221e+01 2.09689e-04 DD step 36108499 load imb.: force 19.6% Step Time Lambda 36108500 722170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85128e+03 1.20453e+04 1.66383e+01 4.59046e+01 -9.11141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52259e+04 -1.51766e+04 -1.26557e+05 3.16893e+04 -9.48682e+04 Temperature Pressure (bar) Constr. rmsd 3.03123e+02 1.24681e+02 1.96471e-04 DD step 36108999 load imb.: force 20.4% Step Time Lambda 36109000 722180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07151e+03 1.22476e+04 2.99673e+01 7.48000e+01 -9.15305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51353e+04 -1.53587e+04 -1.26601e+05 3.09278e+04 -9.56729e+04 Temperature Pressure (bar) Constr. rmsd 2.95840e+02 6.92597e+01 1.95544e-04 DD step 36109499 load imb.: force 21.5% Step Time Lambda 36109500 722190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15072e+03 1.24274e+04 1.83767e+01 5.10650e+01 -9.12526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53965e+04 -1.52997e+04 -1.26301e+05 3.16702e+04 -9.46310e+04 Temperature Pressure (bar) Constr. rmsd 3.02941e+02 -9.58221e+01 1.94673e-04 DD step 36109999 load imb.: force 19.0% Step Time Lambda 36110000 722200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08317e+03 1.21548e+04 3.28070e+01 6.90505e+01 -9.11801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47818e+04 -1.51661e+04 -1.25788e+05 3.13542e+04 -9.44341e+04 Temperature Pressure (bar) Constr. rmsd 2.99918e+02 -1.23291e+02 1.85022e-04 DD step 36110499 load imb.: force 19.7% Step Time Lambda 36110500 722210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02120e+03 1.22366e+04 2.65600e+01 8.20254e+01 -9.15243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48310e+04 -1.52768e+04 -1.26266e+05 3.10782e+04 -9.51876e+04 Temperature Pressure (bar) Constr. rmsd 2.97278e+02 -2.57021e+01 2.01695e-04 DD step 36110999 load imb.: force 19.3% Step Time Lambda 36111000 722220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04115e+03 1.24023e+04 4.34889e+01 6.02778e+01 -9.12675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45965e+04 -1.52613e+04 -1.25578e+05 3.15369e+04 -9.40411e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 -2.62232e+01 1.98716e-04 DD step 36111499 load imb.: force 17.7% Step Time Lambda 36111500 722230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20245e+03 1.23234e+04 5.05088e+01 6.12801e+01 -9.12810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51184e+04 -1.53067e+04 -1.26068e+05 3.16999e+04 -9.43686e+04 Temperature Pressure (bar) Constr. rmsd 3.03225e+02 4.16442e+01 2.10974e-04 DD step 36111999 load imb.: force 16.7% Step Time Lambda 36112000 722240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93988e+03 1.21399e+04 2.25217e+01 8.01385e+01 -9.07976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42769e+04 -1.51649e+04 -1.25057e+05 3.14600e+04 -9.35968e+04 Temperature Pressure (bar) Constr. rmsd 3.00930e+02 -4.44078e+01 1.94978e-04 DD step 36112499 load imb.: force 20.9% Step Time Lambda 36112500 722250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13075e+03 1.22460e+04 2.20807e+01 6.03083e+01 -9.11779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44573e+04 -1.52588e+04 -1.25435e+05 3.11634e+04 -9.42714e+04 Temperature Pressure (bar) Constr. rmsd 2.98093e+02 -4.34173e+01 1.97064e-04 DD step 36112999 load imb.: force 21.3% Step Time Lambda 36113000 722260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09173e+03 1.24329e+04 3.28626e+01 6.78108e+01 -9.11761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45812e+04 -1.53398e+04 -1.25472e+05 3.09314e+04 -9.45404e+04 Temperature Pressure (bar) Constr. rmsd 2.95874e+02 -7.55294e+01 1.95274e-04 DD step 36113499 load imb.: force 18.4% Step Time Lambda 36113500 722270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24761e+03 1.21862e+04 3.73478e+01 8.03603e+01 -9.15819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52198e+04 -1.54332e+04 -1.26683e+05 3.16125e+04 -9.50710e+04 Temperature Pressure (bar) Constr. rmsd 3.02389e+02 -3.98141e+00 2.01444e-04 DD step 36113999 load imb.: force 18.1% Step Time Lambda 36114000 722280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22511e+03 1.21819e+04 2.34485e+01 7.67801e+01 -9.12522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41559e+04 -1.52905e+04 -1.25191e+05 3.11010e+04 -9.40904e+04 Temperature Pressure (bar) Constr. rmsd 2.97497e+02 1.07342e+01 1.87763e-04 DD step 36114499 load imb.: force 20.6% Step Time Lambda 36114500 722290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13076e+03 1.21815e+04 1.57008e+01 6.10477e+01 -9.12237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49126e+04 -1.52936e+04 -1.26041e+05 3.16177e+04 -9.44231e+04 Temperature Pressure (bar) Constr. rmsd 3.02439e+02 3.07475e+01 2.01536e-04 DD step 36114999 load imb.: force 17.5% Step Time Lambda 36115000 722300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96334e+03 1.23558e+04 1.83828e+01 5.13260e+01 -9.11303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48742e+04 -1.52827e+04 -1.25898e+05 3.12888e+04 -9.46095e+04 Temperature Pressure (bar) Constr. rmsd 2.99292e+02 1.01144e+02 1.91373e-04 DD step 36115499 load imb.: force 17.7% Step Time Lambda 36115500 722310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05709e+03 1.20681e+04 1.88028e+01 7.54328e+01 -9.10666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50977e+04 -1.52039e+04 -1.26149e+05 3.11153e+04 -9.50336e+04 Temperature Pressure (bar) Constr. rmsd 2.97633e+02 -4.80004e+01 1.90070e-04 DD step 36115999 load imb.: force 19.4% Step Time Lambda 36116000 722320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13350e+03 1.21572e+04 3.29153e+01 7.00658e+01 -9.18861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47292e+04 -1.52022e+04 -1.26424e+05 3.17398e+04 -9.46839e+04 Temperature Pressure (bar) Constr. rmsd 3.03607e+02 -1.69042e+01 1.97607e-04 DD step 36116499 load imb.: force 18.5% Step Time Lambda 36116500 722330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13616e+03 1.21931e+04 3.43186e+01 6.75777e+01 -9.02894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50657e+04 -1.52528e+04 -1.25177e+05 3.11659e+04 -9.40107e+04 Temperature Pressure (bar) Constr. rmsd 2.98117e+02 1.12809e+02 1.88011e-04 DD step 36116999 load imb.: force 20.3% Step Time Lambda 36117000 722340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05629e+03 1.21027e+04 1.68990e+01 6.36964e+01 -9.13854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51260e+04 -1.52750e+04 -1.26547e+05 3.16033e+04 -9.49434e+04 Temperature Pressure (bar) Constr. rmsd 3.02301e+02 -4.83017e+01 1.96443e-04 DD step 36117499 load imb.: force 20.9% Step Time Lambda 36117500 722350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22354e+03 1.23043e+04 1.70901e+01 6.46140e+01 -9.09080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52661e+04 -1.54262e+04 -1.25991e+05 3.13212e+04 -9.46697e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 -2.27626e+01 1.88320e-04 DD step 36117999 load imb.: force 19.2% Step Time Lambda 36118000 722360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06548e+03 1.21077e+04 3.29748e+01 5.70002e+01 -9.10297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49793e+04 -1.52786e+04 -1.26024e+05 3.12811e+04 -9.47434e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 6.10459e+01 1.99460e-04 DD step 36118499 load imb.: force 20.8% Step Time Lambda 36118500 722370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98805e+03 1.24556e+04 2.32430e+01 5.84577e+01 -9.10015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50180e+04 -1.53363e+04 -1.25830e+05 3.15493e+04 -9.42812e+04 Temperature Pressure (bar) Constr. rmsd 3.01784e+02 2.27052e+00 2.06033e-04 DD step 36118999 load imb.: force 20.1% Step Time Lambda 36119000 722380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98601e+03 1.22853e+04 3.13225e+01 5.64505e+01 -9.13567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51927e+04 -1.53455e+04 -1.26536e+05 3.10416e+04 -9.54941e+04 Temperature Pressure (bar) Constr. rmsd 2.96928e+02 9.45560e+01 1.91341e-04 DD step 36119499 load imb.: force 18.5% Step Time Lambda 36119500 722390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26766e+03 1.22181e+04 3.28109e+01 5.36840e+01 -9.14585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43626e+04 -1.52914e+04 -1.25540e+05 3.16343e+04 -9.39059e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 -3.32764e+01 2.04822e-04 DD step 36119999 load imb.: force 25.3% Step Time Lambda 36120000 722400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05800e+03 1.20802e+04 2.26529e+01 6.42123e+01 -9.08952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46949e+04 -1.51541e+04 -1.25519e+05 3.15421e+04 -9.39770e+04 Temperature Pressure (bar) Constr. rmsd 3.01716e+02 1.10888e+01 2.04233e-04 DD step 36120499 load imb.: force 18.7% Step Time Lambda 36120500 722410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01708e+03 1.23873e+04 1.86168e+01 4.77481e+01 -9.16248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48147e+04 -1.53494e+04 -1.26318e+05 3.07990e+04 -9.55192e+04 Temperature Pressure (bar) Constr. rmsd 2.94607e+02 -5.22903e+00 1.88459e-04 DD step 36120999 load imb.: force 17.9% Step Time Lambda 36121000 722420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00912e+03 1.23271e+04 2.19966e+01 7.75675e+01 -9.12661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48976e+04 -1.52611e+04 -1.25989e+05 3.10679e+04 -9.49211e+04 Temperature Pressure (bar) Constr. rmsd 2.97180e+02 -7.91506e+01 1.88102e-04 DD step 36121499 load imb.: force 18.5% Step Time Lambda 36121500 722430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97839e+03 1.24008e+04 1.91301e+01 6.66128e+01 -9.09061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51302e+04 -1.53295e+04 -1.25901e+05 3.16420e+04 -9.42589e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 -3.91205e+01 1.99883e-04 DD step 36121999 load imb.: force 18.7% Step Time Lambda 36122000 722440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90184e+03 1.21117e+04 2.29485e+01 9.70241e+01 -9.09089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40958e+04 -1.51031e+04 -1.24974e+05 3.20098e+04 -9.29645e+04 Temperature Pressure (bar) Constr. rmsd 3.06190e+02 8.54545e+01 2.12888e-04 DD step 36122499 load imb.: force 18.0% Step Time Lambda 36122500 722450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93768e+03 1.22417e+04 1.77944e+01 4.80682e+01 -9.11989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51131e+04 -1.51935e+04 -1.26260e+05 3.16203e+04 -9.46400e+04 Temperature Pressure (bar) Constr. rmsd 3.02463e+02 1.21211e+02 1.97572e-04 DD step 36122999 load imb.: force 23.7% Step Time Lambda 36123000 722460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00880e+03 1.23082e+04 1.92446e+01 6.39101e+01 -9.14660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49642e+04 -1.53826e+04 -1.26413e+05 3.12766e+04 -9.51361e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -9.91868e+01 1.78840e-04 DD step 36123499 load imb.: force 21.3% Step Time Lambda 36123500 722470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12687e+03 1.24424e+04 2.99064e+01 6.28923e+01 -9.12674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51528e+04 -1.53344e+04 -1.26092e+05 3.11164e+04 -9.49761e+04 Temperature Pressure (bar) Constr. rmsd 2.97643e+02 -3.89769e+01 1.96367e-04 DD step 36123999 load imb.: force 17.3% Step Time Lambda 36124000 722480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10852e+03 1.21246e+04 2.61631e+01 5.86947e+01 -9.14847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46432e+04 -1.52222e+04 -1.26032e+05 3.14847e+04 -9.45475e+04 Temperature Pressure (bar) Constr. rmsd 3.01166e+02 -1.17203e+01 1.92438e-04 DD step 36124499 load imb.: force 19.0% Step Time Lambda 36124500 722490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96047e+03 1.23618e+04 3.50606e+01 6.65747e+01 -9.15300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46765e+04 -1.51394e+04 -1.25922e+05 3.10480e+04 -9.48741e+04 Temperature Pressure (bar) Constr. rmsd 2.96989e+02 -5.88055e+01 2.08926e-04 DD step 36124999 load imb.: force 21.9% Step Time Lambda 36125000 722500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10665e+03 1.20376e+04 4.25749e+01 5.91838e+01 -9.15884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46910e+04 -1.52115e+04 -1.26245e+05 3.08537e+04 -9.53912e+04 Temperature Pressure (bar) Constr. rmsd 2.95131e+02 2.18678e+01 1.91046e-04 DD step 36125499 load imb.: force 17.2% Step Time Lambda 36125500 722510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09035e+03 1.23889e+04 4.59830e+01 6.14337e+01 -9.12166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51454e+04 -1.52110e+04 -1.25986e+05 3.14737e+04 -9.45126e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 3.79609e+01 1.88631e-04 DD step 36125999 load imb.: force 16.6% Step Time Lambda 36126000 722520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99498e+03 1.23409e+04 3.31102e+01 6.43951e+01 -9.11688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47514e+04 -1.51345e+04 -1.25621e+05 3.06128e+04 -9.50085e+04 Temperature Pressure (bar) Constr. rmsd 2.92827e+02 -2.20118e+01 1.84753e-04 DD step 36126499 load imb.: force 17.5% Step Time Lambda 36126500 722530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11599e+03 1.22395e+04 4.56067e+01 6.56167e+01 -9.14482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50266e+04 -1.52315e+04 -1.26240e+05 3.12612e+04 -9.49784e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 3.93825e+01 1.87432e-04 DD step 36126999 load imb.: force 20.8% Step Time Lambda 36127000 722540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93929e+03 1.20518e+04 4.08956e+01 6.72757e+01 -9.11944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44233e+04 -1.51347e+04 -1.25653e+05 3.16878e+04 -9.39654e+04 Temperature Pressure (bar) Constr. rmsd 3.03109e+02 -9.85350e+01 1.90991e-04 DD step 36127499 load imb.: force 21.3% Step Time Lambda 36127500 722550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11486e+03 1.22808e+04 1.93560e+01 6.31464e+01 -9.10592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49254e+04 -1.50966e+04 -1.25603e+05 3.15721e+04 -9.40311e+04 Temperature Pressure (bar) Constr. rmsd 3.02002e+02 -1.47313e+01 2.04987e-04 DD step 36127999 load imb.: force 21.8% Step Time Lambda 36128000 722560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01090e+03 1.24507e+04 2.69166e+01 8.41483e+01 -9.08431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49593e+04 -1.52878e+04 -1.25518e+05 3.13628e+04 -9.41548e+04 Temperature Pressure (bar) Constr. rmsd 3.00001e+02 -2.02439e+01 1.90638e-04 DD step 36128499 load imb.: force 15.9% Step Time Lambda 36128500 722570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14109e+03 1.24445e+04 3.45005e+01 5.38810e+01 -9.15691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42934e+04 -1.52900e+04 -1.25478e+05 3.11599e+04 -9.43185e+04 Temperature Pressure (bar) Constr. rmsd 2.98060e+02 3.25222e+01 1.89567e-04 DD step 36128999 load imb.: force 19.3% Step Time Lambda 36129000 722580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95064e+03 1.21565e+04 9.64444e+00 5.52001e+01 -9.10064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44352e+04 -1.52061e+04 -1.25476e+05 3.13868e+04 -9.40890e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 1.32161e+01 1.96819e-04 DD step 36129499 load imb.: force 17.8% Step Time Lambda 36129500 722590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90577e+03 1.22008e+04 2.13165e+01 6.50465e+01 -9.07993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49621e+04 -1.52778e+04 -1.25846e+05 3.13898e+04 -9.44565e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 -3.05495e+01 1.93267e-04 DD step 36129999 load imb.: force 23.3% Step Time Lambda 36130000 722600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15613e+03 1.21806e+04 2.28113e+01 9.18470e+01 -9.10235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43328e+04 -1.51446e+04 -1.25050e+05 3.15213e+04 -9.35283e+04 Temperature Pressure (bar) Constr. rmsd 3.01517e+02 7.47185e+01 2.01732e-04 DD step 36130499 load imb.: force 17.4% Step Time Lambda 36130500 722610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02869e+03 1.21845e+04 2.25717e+01 7.11630e+01 -9.16975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43126e+04 -1.51091e+04 -1.25812e+05 3.12427e+04 -9.45695e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 -6.89673e+00 1.96536e-04 DD step 36130999 load imb.: force 17.9% Step Time Lambda 36131000 722620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14173e+03 1.24834e+04 2.85499e+01 7.17335e+01 -9.11524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55979e+04 -1.54087e+04 -1.26434e+05 3.10269e+04 -9.54066e+04 Temperature Pressure (bar) Constr. rmsd 2.96788e+02 -1.54681e+01 1.95415e-04 DD step 36131499 load imb.: force 21.2% Step Time Lambda 36131500 722630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20216e+03 1.23664e+04 2.48431e+01 5.46114e+01 -9.12918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48035e+04 -1.53207e+04 -1.25768e+05 3.10638e+04 -9.47042e+04 Temperature Pressure (bar) Constr. rmsd 2.97140e+02 4.87510e+01 1.86122e-04 DD step 36131999 load imb.: force 19.7% Step Time Lambda 36132000 722640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15338e+03 1.24287e+04 1.99789e+01 7.24710e+01 -9.07683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50001e+04 -1.54139e+04 -1.25508e+05 3.15984e+04 -9.39095e+04 Temperature Pressure (bar) Constr. rmsd 3.02254e+02 -6.97479e+00 1.90087e-04 DD step 36132499 load imb.: force 20.9% Step Time Lambda 36132500 722650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20187e+03 1.22352e+04 3.05534e+01 4.98906e+01 -9.09441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43049e+04 -1.52985e+04 -1.25030e+05 3.14730e+04 -9.35570e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 -4.60986e+01 2.09114e-04 DD step 36132999 load imb.: force 21.3% Step Time Lambda 36133000 722660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20948e+03 1.21617e+04 3.08514e+01 5.36463e+01 -9.14381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41763e+04 -1.52883e+04 -1.25447e+05 3.15859e+04 -9.38612e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 -2.92310e+01 2.05381e-04 DD step 36133499 load imb.: force 17.4% Step Time Lambda 36133500 722670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07625e+03 1.20807e+04 2.57625e+01 7.23130e+01 -9.13801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43126e+04 -1.52078e+04 -1.25645e+05 3.13949e+04 -9.42506e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 4.01392e+01 1.89091e-04 DD step 36133999 load imb.: force 16.0% Step Time Lambda 36134000 722680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89477e+03 1.22603e+04 2.09175e+01 6.26267e+01 -9.13704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45409e+04 -1.51882e+04 -1.25861e+05 3.16060e+04 -9.42550e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 -7.93455e+00 1.97178e-04 DD step 36134499 load imb.: force 18.2% Step Time Lambda 36134500 722690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05896e+03 1.24442e+04 1.72187e+01 5.04505e+01 -9.11194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50496e+04 -1.53020e+04 -1.25900e+05 3.12234e+04 -9.46767e+04 Temperature Pressure (bar) Constr. rmsd 2.98667e+02 4.73889e+00 1.90294e-04 DD step 36134999 load imb.: force 16.6% Step Time Lambda 36135000 722700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94596e+03 1.21063e+04 2.59970e+01 6.30323e+01 -9.11136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49234e+04 -1.51934e+04 -1.26089e+05 3.08169e+04 -9.52722e+04 Temperature Pressure (bar) Constr. rmsd 2.94779e+02 1.83278e+01 1.97895e-04 DD step 36135499 load imb.: force 18.2% Step Time Lambda 36135500 722710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07518e+03 1.21685e+04 3.71508e+01 8.77698e+01 -9.10484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51080e+04 -1.52626e+04 -1.26050e+05 3.18343e+04 -9.42161e+04 Temperature Pressure (bar) Constr. rmsd 3.04510e+02 5.52502e+01 2.01983e-04 DD step 36135999 load imb.: force 17.8% Step Time Lambda 36136000 722720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32580e+03 1.21840e+04 4.46899e+01 6.14007e+01 -9.11265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46522e+04 -1.54286e+04 -1.25591e+05 3.11718e+04 -9.44195e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 9.18500e+01 1.95078e-04 DD step 36136499 load imb.: force 17.7% Step Time Lambda 36136500 722730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97304e+03 1.20840e+04 2.21052e+01 7.71165e+01 -9.13772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43606e+04 -1.52085e+04 -1.25790e+05 3.08083e+04 -9.49817e+04 Temperature Pressure (bar) Constr. rmsd 2.94697e+02 -3.82412e+01 1.84727e-04 DD step 36136999 load imb.: force 19.2% Step Time Lambda 36137000 722740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12279e+03 1.20666e+04 2.94571e+01 6.04115e+01 -9.11043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44314e+04 -1.52465e+04 -1.25503e+05 3.11130e+04 -9.43898e+04 Temperature Pressure (bar) Constr. rmsd 2.97611e+02 3.37228e+01 2.01976e-04 DD step 36137499 load imb.: force 17.3% Step Time Lambda 36137500 722750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04188e+03 1.21680e+04 2.45501e+01 6.72002e+01 -9.09153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49958e+04 -1.53656e+04 -1.25975e+05 3.18112e+04 -9.41638e+04 Temperature Pressure (bar) Constr. rmsd 3.04290e+02 6.75732e+01 1.94238e-04 DD step 36137999 load imb.: force 21.9% Step Time Lambda 36138000 722760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20364e+03 1.24408e+04 1.64532e+01 3.11937e+01 -9.19176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45281e+04 -1.54062e+04 -1.26160e+05 3.11806e+04 -9.49792e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 -2.11004e+01 2.05457e-04 DD step 36138499 load imb.: force 17.8% Step Time Lambda 36138500 722770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04992e+03 1.23929e+04 1.85789e+01 5.54814e+01 -9.15722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40901e+04 -1.52620e+04 -1.25407e+05 3.19160e+04 -9.34914e+04 Temperature Pressure (bar) Constr. rmsd 3.05292e+02 -6.89756e+01 2.12093e-04